12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.7500 0.0000 S 0 0 0 0 0 0 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 N 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 2.2500 0.0000 C 0 0 0 0 0 0 0.0000 2.2500 0.0000 O 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 N 0 0 0 0 0 0 3.4600 -0.7500 0.0000 O 0 0 0 0 0 0 2.6000 -2.2500 0.0000 O 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 O 0 0 0 0 0 0 -3.4600 2.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 2 0 2 3 1 0 3 4 1 0 3 17 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 14 16 2 0 M CHG 2 14 1 15 -1 M END > (1) L100218 > (1) C10H8N2O5S > (1) 268.25 > (1) > (1) 1 > (1) A > (1) 2 > (1) MyriaScreenII > (1) http://myriascreen.com/ > (1) S1(CC(N(C(C1)=O)c1ccc(cc1)[N+]([O-])=O)=O)=O > (1) 4-(4-nitrophenyl)-1,4-thiazaperhydroine-1,3,5-trione > (1) 7 > (1) 4 > (1) 0 > (1) -2.44888782501221 > (1) -2.12608289718628 > (1) 5 > (1) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.5000 0.0000 S 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 N 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 1.7300 -0.5000 0.0000 N 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 S 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (2) L100234 > (2) C9H18N4OS2 > (2) 262.400268554688 > (2) > (2) 1 > (2) B > (2) 2 > (2) MyriaScreenII > (2) http://myriascreen.com/ > (2) S1CCN(CC1)NC(NN1CCSCC1)=O > (2) N-(1,4-thiazaperhydroin-4-yl)(1,4-thiazaperhydroin-4-ylamino)carboxamide > (2) 5 > (2) 4 > (2) 0 > (2) -3.35917925834656 > (2) 1.42330729961395 > (2) 1 > (2) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 N 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 O 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 N 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 N 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.5000 0.0000 S 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 Cl 0 0 0 0 0 0 0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 16 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 M END > (3) L100749 > (3) C12H11Cl2N3OS > (3) 316.210357666016 > (3) > (3) 1 > (3) C > (3) 2 > (3) MyriaScreenII > (3) http://myriascreen.com/ > (3) c1(c(nc(c(c1Oc1cnc(nc1)SC)Cl)C)C)Cl > (3) 3,5-dichloro-2,6-dimethyl-4-(2-methylthiopyrimidin-5-yloxy)pyridine > (3) 4 > (3) 4 > (3) 0 > (3) -4.10738515853882 > (3) 2.75560069084167 > (3) 1 > (3) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 S 0 0 0 0 0 0 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 N 0 0 0 0 0 0 3.4600 1.7500 0.0000 O 0 0 0 0 0 0 4.3300 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 O 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 O 0 0 0 0 0 0 -4.3300 -1.7500 0.0000 N 0 0 0 0 0 0 4.2200 -0.0600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 17 2 0 7 18 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 M END > (4) L100811 > (4) C11H14N4O4S > (4) 298.322723388672 > (4) > (4) 1 > (4) D > (4) 2 > (4) MyriaScreenII > (4) http://myriascreen.com/ > (4) c1c(ccc(c1)S(Nc1ncc(cn1)OC)(=O)=O)N.O > (4) [(4-aminophenyl)sulfonyl](5-methoxypyrimidin-2-yl)amine, hydrate > (4) 8 > (4) 4 > (4) 0 > (4) -2.37654042243958 > (4) -1.80942296981812 > (4) 4 > (4) 5 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 S 0 0 0 0 0 0 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 O 0 0 0 0 0 0 -0.8700 1.2500 0.0000 O 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 O 0 0 0 0 0 0 -4.3300 -1.7500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 18 2 0 7 19 2 0 8 9 1 0 9 10 1 0 9 17 2 0 10 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (5) L100889 > (5) C13H17ClN2O3S > (5) 316.808349609375 > (5) > (5) 1 > (5) E > (5) 2 > (5) MyriaScreenII > (5) http://myriascreen.com/ > (5) c1c(ccc(c1)S(NC(NC1CCCCC1)=O)(=O)=O)Cl > (5) N-[(4-chlorophenyl)sulfonyl](cyclohexylamino)carboxamide > (5) 5 > (5) 4 > (5) 1 > (5) -4.16844749450684 > (5) 3.26081967353821 > (5) 3 > (5) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 24 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.3600 0.0000 C 0 0 0 0 0 0 0.0000 -1.3300 0.0000 C 0 0 0 0 0 0 -0.8400 -1.8100 0.0000 N 0 0 0 0 0 0 -1.6800 -1.3300 0.0000 C 0 0 0 0 0 0 -1.6800 -0.3600 0.0000 C 0 0 0 0 0 0 -0.8400 0.1300 0.0000 C 0 0 0 0 0 0 -0.8400 1.1000 0.0000 N 0 0 0 0 0 0 0.0000 1.5900 0.0000 C 0 0 0 0 0 0 0.8400 1.1000 0.0000 C 0 0 0 0 0 0 1.6800 1.5900 0.0000 N 0 0 0 0 0 0 2.5200 1.1000 0.0000 C 0 0 0 0 0 0 3.3600 1.5900 0.0000 C 0 0 0 0 0 0 1.6800 2.5600 0.0000 C 0 0 0 0 0 0 0.8400 3.0400 0.0000 C 0 0 0 0 0 0 -3.3600 -0.3600 0.0000 C 0 0 0 0 0 0 -3.3600 -1.3300 0.0000 N 0 0 0 0 0 0 -2.5200 -1.8100 0.0000 N 0 0 0 0 0 0 -4.2000 0.1300 0.0000 C 0 0 0 0 0 0 0.8400 -1.8100 0.0000 C 0 0 0 0 0 0 1.6800 -1.3300 0.0000 C 0 0 0 0 0 0 1.6800 -0.3600 0.0000 C 0 0 0 0 0 0 0.8400 0.1300 0.0000 C 0 0 0 0 0 0 2.5500 -1.8600 0.0000 Cl 0 0 0 0 0 0 2.0100 -3.0400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 15 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 1 0 15 16 2 0 15 18 1 0 16 17 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (6) L101729 > (6) C17H25Cl2N5 > (6) 370.324584960938 > (6) > (6) 1 > (6) F > (6) 2 > (6) MyriaScreenII > (6) http://myriascreen.com/ > (6) c12c(nc3c(c1NCCN(CC)CC)c(n[nH]3)C)cccc2.Cl.Cl > (6) diethyl{2-[(3-methylpyrazolo[5,4-b]quinolin-4-yl)amino]ethyl}amine, chloride, chloride > (6) 5 > (6) 4 > (6) 4 > (6) -5.13599824905396 > (6) 5.04708814620972 > (6) 0 > (6) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.1000 -0.2200 0.0000 C 0 0 0 0 0 0 -2.1000 -1.1900 0.0000 C 0 0 0 0 0 0 -1.2600 -1.6700 0.0000 N 0 0 0 0 0 0 -0.4200 -1.1900 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2200 0.0000 C 0 0 0 0 0 0 -1.2600 0.2700 0.0000 C 0 0 0 0 0 0 -1.2600 1.2400 0.0000 N 0 0 0 0 0 0 -0.4200 1.7200 0.0000 C 0 0 0 0 0 0 0.4200 1.2400 0.0000 C 0 0 0 0 0 0 1.2600 1.7200 0.0000 C 0 0 0 0 0 0 2.1000 1.2400 0.0000 O 0 0 0 0 0 0 2.9400 1.7200 0.0000 C 0 0 0 0 0 0 3.7800 1.2400 0.0000 C 0 0 0 0 0 0 1.2600 -0.2200 0.0000 C 0 0 0 0 0 0 1.2600 -1.1900 0.0000 N 0 0 0 0 0 0 0.4200 -1.6700 0.0000 N 0 0 0 0 0 0 2.1000 0.2700 0.0000 C 0 0 0 0 0 0 -2.9400 -1.6700 0.0000 C 0 0 0 0 0 0 -3.7800 -1.1900 0.0000 C 0 0 0 0 0 0 -3.7800 -0.2200 0.0000 C 0 0 0 0 0 0 -2.9400 0.2700 0.0000 C 0 0 0 0 0 0 2.1300 -1.7200 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 16 1 0 5 6 2 0 5 14 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 2 0 14 17 1 0 15 16 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (7) L101745 > (7) C16H21ClN4O > (7) 320.821807861328 > (7) > (7) 1 > (7) G > (7) 2 > (7) MyriaScreenII > (7) http://myriascreen.com/ > (7) c12c(nc3c(c1NCCCOCC)c(n[nH]3)C)cccc2.Cl > (7) (3-ethoxypropyl)(3-methylpyrazolo[5,4-b]quinolin-4-yl)amine, chloride > (7) 5 > (7) 4 > (7) 5 > (7) -4.58620834350586 > (7) 3.97730016708374 > (7) 1 > (7) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.3400 -1.6900 0.0000 O 0 0 0 0 0 0 -4.1800 -1.2100 0.0000 C 0 0 0 0 0 0 -4.1800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 -1.2100 0.0000 N 0 0 0 0 0 0 -1.6700 0.2400 0.0000 N 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 O 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 O 0 0 0 0 0 0 1.6700 0.2400 0.0000 C 0 0 0 0 0 0 2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 3.3400 0.2400 0.0000 N 0 0 0 0 0 0 3.3400 1.2100 0.0000 C 0 0 0 0 0 0 2.5100 1.6900 0.0000 N 0 0 0 0 0 0 1.6700 1.2100 0.0000 C 0 0 0 0 0 0 4.1800 1.6900 0.0000 S 0 0 0 0 0 0 5.0100 1.2100 0.0000 C 0 0 0 0 0 0 -5.0100 -1.6900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 19 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 M END > (8) L101907 > (8) C11H12N4O3S > (8) 280.307434082031 > (8) > (8) 1 > (8) H > (8) 2 > (8) MyriaScreenII > (8) http://myriascreen.com/ > (8) o1c(cc(n1)NC(=O)COc1cnc(nc1)SC)C > (8) N-(5-methylisoxazol-3-yl)-2-(2-methylthiopyrimidin-5-yloxy)acetamide > (8) 7 > (8) 4 > (8) 2 > (8) -3.07062768936157 > (8) -2.29710955172777E-02 > (8) 3 > (8) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.6500 0.0800 0.0000 C 0 0 0 0 0 0 -3.6500 -0.9200 0.0000 C 0 0 0 0 0 0 -4.5200 -1.4200 0.0000 C 0 0 0 0 0 0 -5.3900 -0.9200 0.0000 C 0 0 0 0 0 0 -5.3900 0.0800 0.0000 C 0 0 0 0 0 0 -4.5200 0.5800 0.0000 C 0 0 0 0 0 0 -2.7000 -1.2300 0.0000 C 0 0 0 0 0 0 -2.1100 -0.4200 0.0000 N 0 0 0 0 0 0 -2.7000 0.3900 0.0000 C 0 0 0 0 0 0 -2.3900 1.3400 0.0000 O 0 0 0 0 0 0 -1.1100 -0.4200 0.0000 C 0 0 0 0 0 0 -0.6100 0.4500 0.0000 C 0 0 0 0 0 0 0.3900 0.4500 0.0000 C 0 0 0 0 0 0 0.8900 1.3100 0.0000 C 0 0 0 0 0 0 1.8900 1.3100 0.0000 N 0 0 0 0 0 0 2.3900 0.4500 0.0000 C 0 0 0 0 0 0 3.3900 0.4500 0.0000 C 0 0 0 0 0 0 3.8900 -0.4200 0.0000 C 0 0 0 0 0 0 4.8900 -0.4200 0.0000 C 0 0 0 0 0 0 5.3900 0.4500 0.0000 C 0 0 0 0 0 0 4.8900 1.3100 0.0000 C 0 0 0 0 0 0 3.8900 1.3100 0.0000 C 0 0 0 0 0 0 0.3900 2.1800 0.0000 O 0 0 0 0 0 0 -2.3900 -2.1800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 1 0 7 24 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 23 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (9) L112496 > (9) C19H18N2O3 > (9) 322.363586425781 > (9) > (9) 1 > (9) A > (9) 3 > (9) MyriaScreenII > (9) http://myriascreen.com/ > (9) c12c(cccc1)C(N(C2=O)CCCC(NCc1ccccc1)=O)=O > (9) 4-(1,3-dioxobenzo[c]azolin-2-yl)-N-benzylbutanamide > (9) 5 > (9) 4 > (9) 4 > (9) -3.68032741546631 > (9) 0.630559027194977 > (9) 3 > (9) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 N 0 0 0 0 0 0 -2.5200 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5200 0.4800 0.0000 N 0 0 0 0 0 0 -1.6800 0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 1.9400 0.0000 O 0 0 0 0 0 0 -3.3600 0.9700 0.0000 C 0 0 0 0 0 0 -3.3600 -0.9700 0.0000 O 0 0 0 0 0 0 -1.6800 -1.9400 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 N 0 0 0 0 0 0 0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 0.8400 0.4800 0.0000 N 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 1.9400 0.0000 C 0 0 0 0 0 0 2.5200 2.4200 0.0000 C 0 0 0 0 0 0 0.8400 2.4200 0.0000 C 0 0 0 0 0 0 1.6800 -0.9700 0.0000 N 0 0 0 0 0 0 2.5200 -0.4800 0.0000 C 0 0 0 0 0 0 3.3600 -0.9700 0.0000 C 0 0 0 0 0 0 1.6800 -1.9400 0.0000 C 0 0 0 0 0 0 2.5200 -2.4200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 12 18 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 18 19 1 0 18 21 1 0 19 20 1 0 21 22 1 0 M END > (10) L112704 > (10) C15H23N5O2 > (10) 305.380126953125 > (10) > (10) 1 > (10) B > (10) 3 > (10) MyriaScreenII > (10) http://myriascreen.com/ > (10) c12c(n(c(n(c1=O)C)=O)C)nc(n2CC(C)=C)N(CC)CC > (10) 8-(diethylamino)-1,3-dimethyl-7-(2-methylprop-2-enyl)-1,3,7-trihydropurine-2,6 -dione > (10) 7 > (10) 4 > (10) 4 > (10) -4.19453144073486 > (10) 2.31231570243835 > (10) 2 > (10) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 -0.9700 0.0000 N 0 0 0 0 0 0 -2.9300 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9300 0.4800 0.0000 N 0 0 0 0 0 0 -2.0900 0.9700 0.0000 C 0 0 0 0 0 0 -2.0900 1.9300 0.0000 O 0 0 0 0 0 0 -3.7700 0.9700 0.0000 C 0 0 0 0 0 0 -3.7700 -0.9700 0.0000 O 0 0 0 0 0 0 -2.0900 -1.9300 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 2.0900 0.4800 0.0000 C 0 0 0 0 0 0 2.9300 0.9700 0.0000 C 0 0 0 0 0 0 1.2600 -0.9700 0.0000 S 0 0 0 0 0 0 2.0900 -0.4800 0.0000 C 0 0 0 0 0 0 2.9300 -0.9700 0.0000 C 0 0 0 0 0 0 3.7700 -0.4800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 2 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (11) L112852 > (11) C12H16N4O3S > (11) 296.350189208984 > (11) > (11) 1 > (11) C > (11) 3 > (11) MyriaScreenII > (11) http://myriascreen.com/ > (11) c12c(n(c(n(c1=O)C)=O)C)nc(n2CC=C)SCCO > (11) 8-(2-hydroxyethylthio)-1,3-dimethyl-7-prop-2-enyl-1,3,7-trihydropurine-2,6-dio ne > (11) 7 > (11) 4 > (11) 6 > (11) -3.43331360816956 > (11) 0.584873795509338 > (11) 3 > (11) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9700 0.0000 N 0 0 0 0 0 0 -2.9300 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9300 0.4800 0.0000 N 0 0 0 0 0 0 -2.1000 0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 1.9400 0.0000 O 0 0 0 0 0 0 -3.7700 0.9700 0.0000 C 0 0 0 0 0 0 -3.7700 -0.9700 0.0000 O 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 2.1000 0.4800 0.0000 C 0 0 0 0 0 0 2.9300 0.9700 0.0000 C 0 0 0 0 0 0 1.2600 -0.9700 0.0000 S 0 0 0 0 0 0 2.1000 -0.4800 0.0000 C 0 0 0 0 0 0 2.9300 -0.9700 0.0000 C 0 0 0 0 0 0 3.7700 -0.4800 0.0000 N 0 0 0 0 0 0 2.9300 -1.9400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 2 0 M END > (12) L112887 > (12) C12H15N5O3S > (12) 309.348999023438 > (12) > (12) 1 > (12) D > (12) 3 > (12) MyriaScreenII > (12) http://myriascreen.com/ > (12) c12c(n(c(n(c1=O)C)=O)C)nc(n2CC=C)SCC(N)=O > (12) 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enyl-1,3,7-trihydropurin-8-ylthio)acetamide > (12) 8 > (12) 4 > (12) 5 > (12) -3.23243308067322 > (12) 0.145753487944603 > (12) 3 > (12) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 N 0 0 0 0 0 0 -2.5200 0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 1.2100 0.0000 N 0 0 0 0 0 0 -1.6800 1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 2.6700 0.0000 O 0 0 0 0 0 0 -3.3600 1.7000 0.0000 C 0 0 0 0 0 0 -3.3600 -0.2400 0.0000 O 0 0 0 0 0 0 -1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 N 0 0 0 0 0 0 1.6800 1.7000 0.0000 C 0 0 0 0 0 0 2.5200 1.2100 0.0000 C 0 0 0 0 0 0 3.3600 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 -0.2400 0.0000 S 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 2.5200 -1.7000 0.0000 C 0 0 0 0 0 0 3.3600 -1.2100 0.0000 O 0 0 0 0 0 0 2.5200 -2.6700 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 2 0 17 18 1 0 18 19 1 0 18 22 1 0 19 20 2 0 19 21 1 0 M END > (13) L112895 > (13) C14H18N4O3S > (13) 322.388092041016 > (13) > (13) 1 > (13) E > (13) 3 > (13) MyriaScreenII > (13) http://myriascreen.com/ > (13) c12c(n(c(n(c1=O)C)=O)C)nc(n2CC=C)SC(C(=O)C)C > (13) 1,3-dimethyl-8-(1-methyl-2-oxopropylthio)-7-prop-2-enyl-1,3,7-trihydropurine-2 ,6-dione > (13) 7 > (13) 4 > (13) 5 > (13) -3.88176918029785 > (13) 1.34709489345551 > (13) 3 > (13) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 N 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 0.4800 0.0000 N 0 0 0 0 0 0 -1.6700 0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 1.9300 0.0000 O 0 0 0 0 0 0 -3.3400 0.9600 0.0000 C 0 0 0 0 0 0 -3.3400 -0.9600 0.0000 O 0 0 0 0 0 0 -1.6700 -1.9300 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 N 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 N 0 0 0 0 0 0 1.6700 0.9600 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 3.3400 0.9600 0.0000 C 0 0 0 0 0 0 1.6700 -0.9600 0.0000 N 0 0 0 0 0 0 1.6700 -1.9300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 2 0 17 18 1 0 M END > (14) L112909 > (14) C11H15N5O2 > (14) 249.272598266602 > (14) > (14) 1 > (14) F > (14) 3 > (14) MyriaScreenII > (14) http://myriascreen.com/ > (14) c12c(n(c(n(c1=O)C)=O)C)nc(n2CC=C)NC > (14) 1,3-dimethyl-8-(methylamino)-7-prop-2-enyl-1,3,7-trihydropurine-2,6-dione > (14) 7 > (14) 4 > (14) 2 > (14) -3.14178347587585 > (14) 0.217900782823563 > (14) 2 > (14) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.7200 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 -0.7200 0.0000 N 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 0.7200 0.0000 N 0 0 0 0 0 0 -1.6700 1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 2.1700 0.0000 O 0 0 0 0 0 0 -3.3400 1.2100 0.0000 C 0 0 0 0 0 0 -3.3400 -0.7200 0.0000 O 0 0 0 0 0 0 -1.6700 -1.6900 0.0000 C 0 0 0 0 0 0 0.0000 -0.7200 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.7200 0.0000 N 0 0 0 0 0 0 1.6700 1.2100 0.0000 C 0 0 0 0 0 0 2.5100 0.7200 0.0000 C 0 0 0 0 0 0 3.3400 1.2100 0.0000 C 0 0 0 0 0 0 1.6700 -0.7200 0.0000 N 0 0 0 0 0 0 1.6700 -1.6900 0.0000 C 0 0 0 0 0 0 2.5100 -2.1700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 2 0 17 18 1 0 18 19 1 0 M END > (15) L112917 > (15) C12H17N5O2 > (15) 263.299468994141 > (15) > (15) 1 > (15) G > (15) 3 > (15) MyriaScreenII > (15) http://myriascreen.com/ > (15) c12c(n(c(n(c1=O)C)=O)C)nc(n2CC=C)NCC > (15) 8-(ethylamino)-1,3-dimethyl-7-prop-2-enyl-1,3,7-trihydropurine-2,6-dione > (15) 7 > (15) 4 > (15) 3 > (15) -3.37253665924072 > (15) 0.714728891849518 > (15) 2 > (15) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.2600 1.4600 0.0000 C 0 0 0 0 0 0 -1.2600 0.4900 0.0000 C 0 0 0 0 0 0 -2.1100 0.0000 0.0000 N 0 0 0 0 0 0 -2.9500 0.4900 0.0000 C 0 0 0 0 0 0 -2.9500 1.4600 0.0000 N 0 0 0 0 0 0 -2.1100 1.9500 0.0000 C 0 0 0 0 0 0 -2.1100 2.9200 0.0000 O 0 0 0 0 0 0 -3.7900 1.9500 0.0000 C 0 0 0 0 0 0 -3.7900 0.0000 0.0000 O 0 0 0 0 0 0 -2.1100 -0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 N 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 1.4600 0.0000 N 0 0 0 0 0 0 1.2600 1.9500 0.0000 C 0 0 0 0 0 0 2.1100 1.4600 0.0000 C 0 0 0 0 0 0 2.9500 1.9500 0.0000 O 0 0 0 0 0 0 3.7900 1.4600 0.0000 C 0 0 0 0 0 0 1.2600 0.0000 0.0000 C 0 0 0 0 0 0 1.2600 -0.9700 0.0000 N 0 0 0 0 0 0 0.4200 -1.4600 0.0000 C 0 0 0 0 0 0 0.4200 -2.4300 0.0000 C 0 0 0 0 0 0 1.2600 -2.9200 0.0000 O 0 0 0 0 0 0 2.1100 -2.4300 0.0000 C 0 0 0 0 0 0 2.1100 -1.4600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 12 18 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (16) L113026 > (16) C15H23N5O4 > (16) 337.37890625 > (16) > (16) 1 > (16) H > (16) 3 > (16) MyriaScreenII > (16) http://myriascreen.com/ > (16) c12c(n(c(n(c1=O)C)=O)C)nc(n2CCOC)CN1CCOCC1 > (16) 7-(2-methoxyethyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-1,3,7-trihydropurine- 2,6-dione > (16) 9 > (16) 4 > (16) 4 > (16) -3.31231164932251 > (16) -0.905726790428162 > (16) 4 > (16) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.8400 1.4600 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 0.0000 0.0000 N 0 0 0 0 0 0 -2.5300 0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 1.4600 0.0000 N 0 0 0 0 0 0 -1.6800 1.9500 0.0000 C 0 0 0 0 0 0 -1.6800 2.9200 0.0000 O 0 0 0 0 0 0 -3.3700 1.9500 0.0000 C 0 0 0 0 0 0 -3.3700 0.0000 0.0000 O 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.8400 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 1.4600 0.0000 N 0 0 0 0 0 0 1.6800 1.9500 0.0000 C 0 0 0 0 0 0 2.5300 1.4600 0.0000 C 0 0 0 0 0 0 3.3700 1.9500 0.0000 C 0 0 0 0 0 0 2.5300 0.4900 0.0000 C 0 0 0 0 0 0 1.6800 0.0000 0.0000 C 0 0 0 0 0 0 1.6800 -0.9700 0.0000 N 0 0 0 0 0 0 0.8400 -1.4600 0.0000 C 0 0 0 0 0 0 0.8400 -2.4300 0.0000 C 0 0 0 0 0 0 1.6800 -2.9200 0.0000 O 0 0 0 0 0 0 2.5300 -2.4300 0.0000 C 0 0 0 0 0 0 2.5300 -1.4600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 12 18 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (17) L113107 > (17) C16H23N5O3 > (17) 333.390533447266 > (17) > (17) 1 > (17) A > (17) 4 > (17) MyriaScreenII > (17) http://myriascreen.com/ > (17) c12c(n(c(n(c1=O)C)=O)C)nc(n2CC(C)=C)CN1CCOCC1 > (17) 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-(morpholin-4-ylmethyl)-1,3,7-trihydropu rine-2,6-dione > (17) 8 > (17) 4 > (17) 3 > (17) -3.83995532989502 > (17) 0.804890632629395 > (17) 3 > (17) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.8400 1.4600 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 0.0000 0.0000 N 0 0 0 0 0 0 -2.5300 0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 1.4600 0.0000 N 0 0 0 0 0 0 -1.6800 1.9500 0.0000 C 0 0 0 0 0 0 -1.6800 2.9200 0.0000 O 0 0 0 0 0 0 -3.3700 1.9500 0.0000 C 0 0 0 0 0 0 -3.3700 0.0000 0.0000 O 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.8400 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 1.4600 0.0000 N 0 0 0 0 0 0 1.6800 1.9500 0.0000 C 0 0 0 0 0 0 2.5300 1.4600 0.0000 C 0 0 0 0 0 0 3.3700 1.9500 0.0000 N 0 0 0 0 0 0 2.5300 0.4900 0.0000 O 0 0 0 0 0 0 1.6800 0.0000 0.0000 C 0 0 0 0 0 0 1.6800 -0.9700 0.0000 N 0 0 0 0 0 0 0.8400 -1.4600 0.0000 C 0 0 0 0 0 0 0.8400 -2.4300 0.0000 C 0 0 0 0 0 0 1.6800 -2.9200 0.0000 C 0 0 0 0 0 0 2.5300 -2.4300 0.0000 C 0 0 0 0 0 0 2.5300 -1.4600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 12 18 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (18) L113115 > (18) C15H22N6O3 > (18) 334.378326416016 > (18) > (18) 1 > (18) B > (18) 4 > (18) MyriaScreenII > (18) http://myriascreen.com/ > (18) c12c(n(c(n(c1=O)C)=O)C)nc(n2CC(N)=O)CN1CCCCC1 > (18) 2-[1,3-dimethyl-2,6-dioxo-8-(piperidylmethyl)-1,3,7-trihydropurin-7-yl]acetami de > (18) 9 > (18) 4 > (18) 3 > (18) -3.27748250961304 > (18) -0.354191511869431 > (18) 3 > (18) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.5200 0.4900 0.0000 C 0 0 0 0 0 0 -2.5200 -0.4900 0.0000 C 0 0 0 0 0 0 -3.3700 -0.9700 0.0000 N 0 0 0 0 0 0 -4.2100 -0.4900 0.0000 C 0 0 0 0 0 0 -4.2100 0.4900 0.0000 N 0 0 0 0 0 0 -3.3700 0.9700 0.0000 C 0 0 0 0 0 0 -3.3700 1.9400 0.0000 O 0 0 0 0 0 0 -5.0500 0.9700 0.0000 C 0 0 0 0 0 0 -5.0500 -0.9700 0.0000 O 0 0 0 0 0 0 -3.3700 -1.9400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 N 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 N 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 N 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 2.5200 -0.4900 0.0000 N 0 0 0 0 0 0 2.5200 0.4900 0.0000 C 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 3.3700 -0.9700 0.0000 C 0 0 0 0 0 0 4.2100 -0.4900 0.0000 C 0 0 0 0 0 0 5.0500 -0.9700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 22 1 0 22 23 1 0 M END > (19) L113131 > (19) C14H22N6O3 > (19) 322.367309570313 > (19) > (19) 1 > (19) C > (19) 4 > (19) MyriaScreenII > (19) http://myriascreen.com/ > (19) c12c(n(c(n(c1=O)C)=O)C)ncn2CN1CCN(CC1)CCO > (19) 7-{[4-(2-hydroxyethyl)piperazinyl]methyl}-1,3-dimethyl-1,3,7-trihydropurine-2, 6-dione > (19) 9 > (19) 4 > (19) 3 > (19) -3.0134449005127 > (19) -1.47544276714325 > (19) 3 > (19) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.8100 -1.1600 0.0000 N 0 0 0 0 0 0 0.0000 -0.7000 0.0000 N 0 0 0 0 0 0 0.0000 0.2300 0.0000 C 0 0 0 0 0 0 1.6200 0.2300 0.0000 C 0 0 0 0 0 0 1.6100 -0.7000 0.0000 C 0 0 0 0 0 0 2.4200 -1.1700 0.0000 C 0 0 0 0 0 0 3.2300 -0.7000 0.0000 N 0 0 0 0 0 0 4.0300 -1.1700 0.0000 N 0 0 0 0 0 0 2.4200 -2.1000 0.0000 O 0 0 0 0 0 0 -0.8000 0.7000 0.0000 C 0 0 0 0 0 0 -1.6100 0.2300 0.0000 C 0 0 0 0 0 0 -2.4200 0.7000 0.0000 C 0 0 0 0 0 0 -2.4200 1.6300 0.0000 C 0 0 0 0 0 0 -1.6100 2.1000 0.0000 C 0 0 0 0 0 0 -0.8000 1.6300 0.0000 C 0 0 0 0 0 0 -4.0300 1.6300 0.0000 O 0 0 0 0 0 0 -4.0300 0.7000 0.0000 C 0 0 0 0 0 0 -3.2300 0.2300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 9 2 0 7 8 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 M END > (20) L113670 > (20) C11H10N4O3 > (20) 246.225555419922 > (20) > (20) 1 > (20) D > (20) 4 > (20) MyriaScreenII > (20) http://myriascreen.com/ > (20) [nH]1nc(cc1C(NN)=O)c1cc2c(cc1)OCO2 > (20) 3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)pyrazole-5-carbohydrazide > (20) 7 > (20) 4 > (20) 2 > (20) -2.5558876991272 > (20) -0.199442371726036 > (20) 3 > (20) 4 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 N 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 O 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 O 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 4.7600 1.7500 0.0000 C 0 0 0 0 0 0 5.6300 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 O 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 O 0 0 0 0 0 0 -4.7600 -1.7500 0.0000 C 0 0 0 0 0 0 -5.6300 -1.2500 0.0000 C 0 0 0 0 0 0 -5.6300 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 1 0 4 21 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 18 19 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (21) L115401 > (21) C19H18N2O4 > (21) 338.363006591797 > (21) > (21) 1 > (21) E > (21) 4 > (21) MyriaScreenII > (21) http://myriascreen.com/ > (21) c12c([nH]c(c(c1O)C(Nc1ccc(cc1)OCCC)=O)=O)cccc2 > (21) (4-hydroxy-2-oxo(3-hydroquinolyl))-N-(4-propoxyphenyl)carboxamide > (21) 6 > (21) 4 > (21) 4 > (21) -4.49097681045532 > (21) 4.01029682159424 > (21) 4 > (21) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 2.0000 0.0000 O 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 N 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 O 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 4.7600 2.5000 0.0000 C 0 0 0 0 0 0 5.6300 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 O 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 -5.6300 -0.5000 0.0000 C 0 0 0 0 0 0 -5.6300 0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 22 1 0 4 5 1 0 4 21 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 18 19 1 0 22 23 1 0 23 24 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (22) L115452 > (22) C22H24N2O4 > (22) 380.443634033203 > (22) > (22) 1 > (22) F > (22) 4 > (22) MyriaScreenII > (22) http://myriascreen.com/ > (22) c12c(n(c(c(c1O)C(Nc1ccc(cc1)OCCC)=O)=O)CCC)cccc2 > (22) (4-hydroxy-2-oxo-1-propyl(3-hydroquinolyl))-N-(4-propoxyphenyl)carboxamide > (22) 6 > (22) 4 > (22) 6 > (22) -5.2962760925293 > (22) 5.45892763137817 > (22) 4 > (22) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 2.0000 0.0000 O 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 N 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 O 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 4.7600 2.5000 0.0000 C 0 0 0 0 0 0 5.6300 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 O 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -2.5000 0.0000 C 0 0 0 0 0 0 -4.7600 -2.0000 0.0000 C 0 0 0 0 0 0 -5.6300 -2.5000 0.0000 C 0 0 0 0 0 0 -4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 -5.6300 -0.5000 0.0000 C 0 0 0 0 0 0 -5.6300 0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 29 1 0 2 3 1 0 2 26 1 0 3 4 1 0 3 22 1 0 4 5 1 0 4 21 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 18 19 1 0 22 23 1 0 23 24 1 0 24 25 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (23) L115460 > (23) C23H26N2O4 > (23) 394.470520019531 > (23) > (23) 1 > (23) G > (23) 4 > (23) MyriaScreenII > (23) http://myriascreen.com/ > (23) c12c(n(c(c(c1O)C(Nc1ccc(cc1)OCCC)=O)=O)CCCC)cccc2 > (23) (1-butyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-(4-propoxyphenyl)carboxamide > (23) 6 > (23) 4 > (23) 7 > (23) -5.52727890014648 > (23) 5.95600557327271 > (23) 4 > (23) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 2.0000 0.0000 O 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 N 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 2.5000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.5000 0.0000 O 0 0 0 0 0 0 4.3300 2.0000 0.0000 C 0 0 0 0 0 0 5.2000 2.5000 0.0000 C 0 0 0 0 0 0 6.0600 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 O 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 O 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -2.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -2.0000 0.0000 C 0 0 0 0 0 0 -5.2000 -2.5000 0.0000 C 0 0 0 0 0 0 -6.0600 -2.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -5.2000 -0.5000 0.0000 C 0 0 0 0 0 0 -5.2000 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 30 1 0 2 3 1 0 2 27 1 0 3 4 1 0 3 22 1 0 4 5 1 0 4 21 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 18 19 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (24) L115479 > (24) C24H28N2O4 > (24) 408.497406005859 > (24) > (24) 1 > (24) H > (24) 4 > (24) MyriaScreenII > (24) http://myriascreen.com/ > (24) c12c(n(c(c(c1O)C(Nc1ccc(cc1)OCCC)=O)=O)CCCCC)cccc2 > (24) (4-hydroxy-2-oxo-1-pentyl(3-hydroquinolyl))-N-(4-propoxyphenyl)carboxamide > (24) 6 > (24) 3 > (24) 8 > (24) -5.75830078125 > (24) 6.45310306549072 > (24) 4 > (24) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 Cl 0 0 0 0 0 0 2.6000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 20 21 1 0 21 22 2 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (25) L115509 > (25) C19H14Cl2N2O3 > (25) 389.237243652344 > (25) > (25) 1 > (25) A > (25) 5 > (25) MyriaScreenII > (25) http://myriascreen.com/ > (25) c12c(n(c(c(c1O)C(Nc1c(c(ccc1)Cl)Cl)=O)=O)CC=C)cccc2 > (25) N-(2,3-dichlorophenyl)(4-hydroxy-2-oxo-1-prop-2-enyl(3-hydroquinolyl))carboxam ide > (25) 5 > (25) 4 > (25) 4 > (25) -5.09825563430786 > (25) 5.23714780807495 > (25) 3 > (25) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 Cl 0 0 0 0 0 0 2.6000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 20 21 1 0 21 22 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (26) L115517 > (26) C19H16Cl2N2O3 > (26) 391.253112792969 > (26) > (26) 1 > (26) B > (26) 5 > (26) MyriaScreenII > (26) http://myriascreen.com/ > (26) c12c(n(c(c(c1O)C(Nc1c(c(ccc1)Cl)Cl)=O)=O)CCC)cccc2 > (26) N-(2,3-dichlorophenyl)(4-hydroxy-2-oxo-1-propyl(3-hydroquinolyl))carboxamide > (26) 5 > (26) 4 > (26) 4 > (26) -5.16793203353882 > (26) 5.43122434616089 > (26) 3 > (26) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 Cl 0 0 0 0 0 0 2.6000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (27) L115533 > (27) C21H20Cl2N2O3 > (27) 419.306884765625 > (27) > (27) 1 > (27) C > (27) 5 > (27) MyriaScreenII > (27) http://myriascreen.com/ > (27) c12c(n(c(c(c1O)C(Nc1c(c(ccc1)Cl)Cl)=O)=O)CCCCC)cccc2 > (27) N-(2,3-dichlorophenyl)(4-hydroxy-2-oxo-1-pentyl(3-hydroquinolyl))carboxamide > (27) 5 > (27) 3 > (27) 6 > (27) -5.62995672225952 > (27) 6.42539978027344 > (27) 3 > (27) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 Cl 0 0 0 0 0 0 2.6000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 29 1 0 2 3 1 0 2 26 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (28) L115541 > (28) C22H22Cl2N2O3 > (28) 433.333770751953 > (28) > (28) 1 > (28) D > (28) 5 > (28) MyriaScreenII > (28) http://myriascreen.com/ > (28) c12c(n(c(c(c1O)C(Nc1c(c(ccc1)Cl)Cl)=O)=O)CCCCCC)cccc2 > (28) N-(2,3-dichlorophenyl)(1-hexyl-4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide > (28) 5 > (28) 3 > (28) 7 > (28) -5.86098432540894 > (28) 6.92250299453735 > (28) 3 > (28) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.2500 0.0000 N 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7500 0.0000 N 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 2.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 O 0 0 0 0 0 0 0.4300 -2.2500 0.0000 O 0 0 0 0 0 0 -3.0300 -2.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (29) L115592 > (29) C18H16N2O3 > (29) 308.336730957031 > (29) > (29) 1 > (29) E > (29) 5 > (29) MyriaScreenII > (29) http://myriascreen.com/ > (29) c12c([nH]c(c(c1O)C(Nc1c(ccc(c1)C)C)=O)=O)cccc2 > (29) N-(2,5-dimethylphenyl)(4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide > (29) 5 > (29) 4 > (29) 2 > (29) -4.35793256759644 > (29) 3.95052909851074 > (29) 3 > (29) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 N 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 O 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 N 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.5000 0.0000 C 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 1.5000 0.0000 C 0 0 0 0 0 0 3.0300 3.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.5000 0.0000 O 0 0 0 0 0 0 0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -3.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 20 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (30) L115614 > (30) C20H20N2O3 > (30) 336.390472412109 > (30) > (30) 1 > (30) F > (30) 5 > (30) MyriaScreenII > (30) http://myriascreen.com/ > (30) c12c(n(c(c(c1O)C(Nc1c(ccc(c1)C)C)=O)=O)CC)cccc2 > (30) N-(2,5-dimethylphenyl)(1-ethyl-4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide > (30) 5 > (30) 4 > (30) 3 > (30) -4.93229913711548 > (30) 4.90215158462524 > (30) 3 > (30) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 N 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 O 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 N 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.5000 0.0000 C 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 1.5000 0.0000 C 0 0 0 0 0 0 3.0300 3.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.5000 0.0000 O 0 0 0 0 0 0 0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -3.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 20 21 1 0 21 22 2 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (31) L115622 > (31) C21H20N2O3 > (31) 348.401489257813 > (31) > (31) 1 > (31) G > (31) 5 > (31) MyriaScreenII > (31) http://myriascreen.com/ > (31) c12c(n(c(c(c1O)C(Nc1c(ccc(c1)C)C)=O)=O)CC=C)cccc2 > (31) N-(2,5-dimethylphenyl)(4-hydroxy-2-oxo-1-prop-2-enyl(3-hydroquinolyl))carboxam ide > (31) 5 > (31) 4 > (31) 4 > (31) -5.09355688095093 > (31) 5.20508527755737 > (31) 3 > (31) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 N 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 O 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 N 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.5000 0.0000 C 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 1.5000 0.0000 C 0 0 0 0 0 0 3.0300 3.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.5000 0.0000 O 0 0 0 0 0 0 0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -3.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 20 21 1 0 21 22 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (32) L115630 > (32) C21H22N2O3 > (32) 350.417358398438 > (32) > (32) 1 > (32) H > (32) 5 > (32) MyriaScreenII > (32) http://myriascreen.com/ > (32) c12c(n(c(c(c1O)C(Nc1c(ccc(c1)C)C)=O)=O)CCC)cccc2 > (32) N-(2,5-dimethylphenyl)(4-hydroxy-2-oxo-1-propyl(3-hydroquinolyl))carboxamide > (32) 5 > (32) 4 > (32) 4 > (32) -5.1632342338562 > (32) 5.39916276931763 > (32) 3 > (32) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 N 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 O 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 N 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.5000 0.0000 C 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 1.5000 0.0000 C 0 0 0 0 0 0 3.0300 3.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.5000 0.0000 O 0 0 0 0 0 0 0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -3.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -3.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 20 21 1 0 21 22 1 0 22 23 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (33) L115649 > (33) C22H24N2O3 > (33) 364.444244384766 > (33) > (33) 1 > (33) A > (33) 6 > (33) MyriaScreenII > (33) http://myriascreen.com/ > (33) c12c(n(c(c(c1O)C(Nc1c(ccc(c1)C)C)=O)=O)CCCC)cccc2 > (33) N-(2,5-dimethylphenyl)(1-butyl-4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide > (33) 5 > (33) 4 > (33) 5 > (33) -5.39423799514771 > (33) 5.89624309539795 > (33) 3 > (33) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 N 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 O 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 N 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.5000 0.0000 C 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 1.5000 0.0000 C 0 0 0 0 0 0 3.0300 3.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.5000 0.0000 O 0 0 0 0 0 0 0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -3.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -3.0000 0.0000 C 0 0 0 0 0 0 2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (34) L115657 > (34) C23H26N2O3 > (34) 378.471130371094 > (34) > (34) 1 > (34) B > (34) 6 > (34) MyriaScreenII > (34) http://myriascreen.com/ > (34) c12c(n(c(c(c1O)C(Nc1c(ccc(c1)C)C)=O)=O)CCCCC)cccc2 > (34) N-(2,5-dimethylphenyl)(4-hydroxy-2-oxo-1-pentyl(3-hydroquinolyl))carboxamide > (34) 5 > (34) 3 > (34) 6 > (34) -5.62526082992554 > (34) 6.39334106445313 > (34) 3 > (34) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 N 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 O 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 O 0 0 0 0 0 0 0.0000 -1.7500 0.0000 O 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (35) L115738 > (35) C18H16N2O3 > (35) 308.336730957031 > (35) > (35) 1 > (35) C > (35) 6 > (35) MyriaScreenII > (35) http://myriascreen.com/ > (35) c12c([nH]c(c(c1O)C(Nc1c(c(ccc1)C)C)=O)=O)cccc2 > (35) N-(2,3-dimethylphenyl)(4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide > (35) 5 > (35) 4 > (35) 2 > (35) -4.37607049942017 > (35) 4.01300239562988 > (35) 3 > (35) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 N 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 O 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 N 0 0 0 0 0 0 1.7300 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 2.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 4.3300 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 O 0 0 0 0 0 0 0.0000 -1.2500 0.0000 O 0 0 0 0 0 0 -1.7300 -2.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.7500 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (36) L115746 > (36) C19H18N2O3 > (36) 322.363586425781 > (36) > (36) 1 > (36) D > (36) 6 > (36) MyriaScreenII > (36) http://myriascreen.com/ > (36) c12c(n(c(c(c1O)C(Nc1c(c(ccc1)C)C)=O)=O)C)cccc2 > (36) N-(2,3-dimethylphenyl)(4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))carboxamide > (36) 5 > (36) 4 > (36) 2 > (36) -4.7197904586792 > (36) 4.46790170669556 > (36) 3 > (36) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 20 21 1 0 21 22 2 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (37) L115754 > (37) C21H20N2O3 > (37) 348.401489257813 > (37) > (37) 1 > (37) E > (37) 6 > (37) MyriaScreenII > (37) http://myriascreen.com/ > (37) c12c(n(c(c(c1O)C(Nc1c(c(ccc1)C)C)=O)=O)CC=C)cccc2 > (37) N-(2,3-dimethylphenyl)(4-hydroxy-2-oxo-1-prop-2-enyl(3-hydroquinolyl))carboxam ide > (37) 5 > (37) 4 > (37) 4 > (37) -5.11169481277466 > (37) 5.26755857467651 > (37) 3 > (37) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 20 21 1 0 21 22 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (38) L115762 > (38) C21H22N2O3 > (38) 350.417358398438 > (38) > (38) 1 > (38) F > (38) 6 > (38) MyriaScreenII > (38) http://myriascreen.com/ > (38) c12c(n(c(c(c1O)C(Nc1c(c(ccc1)C)C)=O)=O)CCC)cccc2 > (38) N-(2,3-dimethylphenyl)(4-hydroxy-2-oxo-1-propyl(3-hydroquinolyl))carboxamide > (38) 5 > (38) 4 > (38) 4 > (38) -5.18137264251709 > (38) 5.46163606643677 > (38) 3 > (38) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (39) L115789 > (39) C23H26N2O3 > (39) 378.471130371094 > (39) > (39) 1 > (39) G > (39) 6 > (39) MyriaScreenII > (39) http://myriascreen.com/ > (39) c12c(n(c(c(c1O)C(Nc1c(c(ccc1)C)C)=O)=O)CCCCC)cccc2 > (39) N-(2,3-dimethylphenyl)(4-hydroxy-2-oxo-1-pentyl(3-hydroquinolyl))carboxamide > (39) 5 > (39) 3 > (39) 6 > (39) -5.64339876174927 > (39) 6.45581436157227 > (39) 3 > (39) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 N 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 2.5000 0.0000 O 0 0 0 0 0 0 0.4300 1.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 N 0 0 0 0 0 0 2.1700 1.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 1.5000 0.0000 C 0 0 0 0 0 0 3.9000 2.5000 0.0000 C 0 0 0 0 0 0 3.0300 3.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 O 0 0 0 0 0 0 0.4300 -0.5000 0.0000 O 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -3.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -3.9000 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 16 1 0 12 13 2 0 13 14 1 0 14 15 2 0 19 20 1 0 20 21 1 0 20 22 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (40) L116742 > (40) C21H22N2O3 > (40) 350.417358398438 > (40) > (40) 1 > (40) H > (40) 6 > (40) MyriaScreenII > (40) http://myriascreen.com/ > (40) c12c(n(c(c(c1O)C(Nc1c(cccc1)C)=O)=O)CC(C)C)cccc2 > (40) [4-hydroxy-1-(2-methylpropyl)-2-oxo(3-hydroquinolyl)]-N-(2-methylphenyl)carbox amide > (40) 5 > (40) 4 > (40) 4 > (40) -5.16189002990723 > (40) 5.39221429824829 > (40) 3 > (40) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.9100 0.0000 0.0000 C 0 0 0 0 0 0 -1.6500 0.7900 0.0000 C 0 0 0 0 0 0 -2.7900 0.7900 0.0000 C 0 0 0 0 0 0 -3.5700 0.7900 0.0000 C 0 0 0 0 0 0 -3.5700 -0.8200 0.0000 C 0 0 0 0 0 0 -2.7700 -0.8200 0.0000 C 0 0 0 0 0 0 -1.7900 -0.8200 0.0000 C 0 0 0 0 0 0 -2.4500 0.0300 0.0000 N 0 0 0 0 0 0 -1.9000 0.0400 0.0000 C 0 0 0 0 0 0 0.0700 0.0000 0.0000 N 0 0 0 0 0 0 0.5400 0.8700 0.0000 C 0 0 0 0 0 0 1.5300 0.8700 0.0000 C 0 0 0 0 0 0 2.0200 1.7300 0.0000 C 0 0 0 0 0 0 3.0600 1.7300 0.0000 C 0 0 0 0 0 0 3.5700 0.8300 0.0000 C 0 0 0 0 0 0 3.0700 -0.0100 0.0000 C 0 0 0 0 0 0 2.0300 -0.0100 0.0000 C 0 0 0 0 0 0 0.0300 1.7400 0.0000 O 0 0 0 0 0 0 0.5800 -0.8700 0.0000 C 0 0 0 0 0 0 1.5700 -0.8700 0.0000 C 0 0 0 0 0 0 2.0700 -1.7400 0.0000 C 0 0 0 0 0 0 3.0900 -1.7400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 10 11 1 0 10 19 1 0 11 12 1 0 11 18 2 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (41) ST000064 > (41) C19H26N2O > (41) 298.428314208984 > (41) HCL > (41) 1 > (41) A > (41) 7 > (41) MyriaScreenII > (41) http://myriascreen.com/ > (41) C1(=CC2CCC(N2C)C1)N(C(=O)c1ccccc1)CCCC > (41) N-butyl-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide > (41) 3 > (41) 4 > (41) 3 > (41) -4.80994653701782 > (41) 4.24384546279907 > (41) 1 > (41) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 12 0 0 0 0 0 0 0 0999 V2000 -2.8500 -0.7700 0.0000 C 0 0 0 0 0 0 -2.1800 -0.0600 0.0000 C 0 0 0 0 0 0 -2.4300 0.9000 0.0000 C 0 0 0 0 0 0 -1.2100 -0.3200 0.0000 S 0 0 0 0 0 0 -0.2500 -0.5700 0.0000 C 0 0 0 0 0 0 0.4600 0.1500 0.0000 C 0 0 0 0 0 0 1.4300 -0.1000 0.0000 S 0 0 0 0 0 0 2.1400 0.6200 0.0000 S 0 0 0 0 0 0 1.4300 1.3000 0.0000 O 0 0 0 0 0 0 2.8500 -0.1000 0.0000 O 0 0 0 0 0 0 2.8500 1.3000 0.0000 O 0 0 0 0 0 0 -1.4700 -1.3000 0.0000 O 0 0 0 0 0 0 -0.9600 0.6600 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 12 2 0 4 13 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 M CHG 1 11 -1 M END > (42) ST000150 > (42) C5H11O5S3 > (42) 247.337341308594 > (42) Na+ > (42) 1 > (42) B > (42) 7 > (42) MyriaScreenII > (42) http://myriascreen.com/ > (42) CC(S(CCSS([O-])(=O)=O)(=O)=O)C > (42) {2-[(methylethyl)sulfonyl]ethyl}thiosulfonic acid > (42) 5 > (42) 4 > (42) 4 > (42) -3.02484917640686 > (42) 0.175367370247841 > (42) 5 > (42) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.6300 1.9900 0.0000 C 0 0 0 0 0 0 -1.7500 1.4700 0.0000 C 0 0 0 0 0 0 -0.8800 1.9900 0.0000 C 0 0 0 0 0 0 -0.8800 0.9800 0.0000 C 0 0 0 0 0 0 -0.8800 -0.0100 0.0000 C 0 0 0 0 0 0 -1.7500 -0.5200 0.0000 C 0 0 0 0 0 0 -2.6100 -0.0100 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0200 0.0000 C 0 0 0 0 0 0 -3.4800 0.4800 0.0000 C 0 0 0 0 0 0 -2.6100 0.9800 0.0000 N 0 0 0 0 0 0 -0.0200 -0.5200 0.0000 N 0 0 0 0 0 0 0.8600 0.0200 0.0000 C 0 0 0 0 0 0 1.7300 -0.5200 0.0000 N 0 0 0 0 0 0 1.7300 -1.5100 0.0000 C 0 0 0 0 0 0 2.5900 -1.9900 0.0000 N 0 0 0 0 0 0 0.8600 -1.9900 0.0000 N 0 0 0 0 0 0 -0.0200 -1.5100 0.0000 C 0 0 0 0 0 0 2.6100 -0.0600 0.0000 C 0 0 0 0 0 0 3.4800 0.4000 0.0000 N 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 10 1 0 4 5 1 0 5 6 1 0 5 11 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 11 12 1 0 11 17 1 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 2 0 14 16 1 0 16 17 1 0 18 19 3 0 M END > (43) ST000213 > (43) C13H24N6 > (43) 264.373992919922 > (43) > (43) 1 > (43) C > (43) 7 > (43) MyriaScreenII > (43) http://myriascreen.com/ > (43) CC1(NC(CC(N2CN(C(NC2)=N)C#N)C1)(C)C)C > (43) 2-imino-5-(2,2,6,6-tetramethyl(4-piperidyl))-1,3,5-triazaperhydroinecarbonitri le > (43) 6 > (43) 4 > (43) 1 > (43) -2.86635637283325 > (43) -0.583996474742889 > (43) 0 > (43) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 23 0 0 0 0 0 0 0 0999 V2000 4.4000 -4.1000 0.0000 C 0 0 0 0 0 0 3.7600 -4.8300 0.0000 C 0 0 0 0 0 0 4.0800 -5.7800 0.0000 C 0 0 0 0 0 0 5.0300 -5.4600 0.0000 C 0 0 0 0 0 0 3.1100 -6.1000 0.0000 C 0 0 0 0 0 0 4.3900 -6.7200 0.0000 C 0 0 0 0 0 0 2.7600 -4.6500 0.0000 C 0 0 0 0 0 0 2.4400 -3.6900 0.0000 C 0 0 0 0 0 0 3.1300 -2.9500 0.0000 C 0 0 0 0 0 0 4.0800 -3.1400 0.0000 C 0 0 0 0 0 0 4.7600 -2.3700 0.0000 C 0 0 0 0 0 0 5.5300 -2.9900 0.0000 C 0 0 0 0 0 0 5.4000 -1.5900 0.0000 C 0 0 0 0 0 0 4.0000 -1.7400 0.0000 C 0 0 0 0 0 0 1.4700 -3.5100 0.0000 C 0 0 0 0 0 0 0.4900 -3.6800 0.0000 C 0 0 0 0 0 0 -0.3600 -4.1800 0.0000 C 0 0 0 0 0 0 -0.3400 -5.1900 0.0000 N 0 0 0 0 0 0 -1.1700 -5.6900 0.0000 C 0 0 0 0 0 0 -1.7800 -6.5000 0.0000 C 0 0 0 0 0 0 -2.0700 -7.4500 0.0000 N 0 0 0 0 0 0 -1.2400 -3.7100 0.0000 O 0 0 0 0 0 0 5.4100 -4.3100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 23 1 0 2 3 1 0 2 7 2 0 3 4 1 0 3 5 1 0 3 6 1 0 7 8 1 0 8 9 2 0 8 15 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (44) ST000226 > (44) C19H32N2O2 > (44) 320.475372314453 > (44) > (44) 1 > (44) D > (44) 7 > (44) MyriaScreenII > (44) http://myriascreen.com/ > (44) c1(c(C(C)(C)C)cc(cc1C(C)(C)C)CCC(=O)NCCN)O > (44) N-(2-aminoethyl)-3-[3,5-bis(tert-butyl)-4-hydroxyphenyl]propanamide > (44) 4 > (44) 4 > (44) 5 > (44) -4.54136323928833 > (44) 3.83743810653687 > (44) 2 > (44) 4 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 1.7900 -0.0200 0.0000 C 0 0 0 0 0 0 2.6900 -0.5100 0.0000 C 0 0 0 0 0 0 2.9800 -1.4900 0.0000 C 0 0 0 0 0 0 3.9900 -1.4900 0.0000 C 0 0 0 0 0 0 4.2900 -0.5100 0.0000 C 0 0 0 0 0 0 3.4900 0.0300 0.0000 O 0 0 0 0 0 0 1.7900 0.9400 0.0000 O 0 0 0 0 0 0 0.8900 -0.5200 0.0000 N 0 0 0 0 0 0 0.0300 -0.0200 0.0000 N 0 0 0 0 0 0 -0.8800 -0.5300 0.0000 C 0 0 0 0 0 0 -1.7300 -0.0400 0.0000 C 0 0 0 0 0 0 -1.7300 0.9700 0.0000 C 0 0 0 0 0 0 -2.5900 1.4300 0.0000 C 0 0 0 0 0 0 -3.4700 0.9800 0.0000 C 0 0 0 0 0 0 -3.4700 -0.0400 0.0000 C 0 0 0 0 0 0 -2.5900 -0.5100 0.0000 C 0 0 0 0 0 0 -4.2900 1.5300 0.0000 Cl 0 0 0 0 0 0 -0.8800 -1.5300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 5 6 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 18 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (45) ST000385 > (45) C12H9ClN2O3 > (45) 264.667846679688 > (45) > (45) 1 > (45) E > (45) 7 > (45) MyriaScreenII > (45) http://myriascreen.com/ > (45) C(c1occc1)(NNC(c1ccc(cc1)Cl)=O)=O > (45) N-[(4-chlorophenyl)carbonylamino]-2-furylcarboxamide > (45) 5 > (45) 4 > (45) 2 > (45) -3.28676700592041 > (45) 1.49335443973541 > (45) 3 > (45) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 1.7500 2.0000 0.0000 C 0 0 0 0 0 0 1.7500 1.0000 0.0000 C 0 0 0 0 0 0 2.6200 0.5100 0.0000 C 0 0 0 0 0 0 3.4800 1.0000 0.0000 C 0 0 0 0 0 0 3.4800 2.0000 0.0000 C 0 0 0 0 0 0 4.3500 2.4800 0.0000 C 0 0 0 0 0 0 4.3500 3.4800 0.0000 O 0 0 0 0 0 0 5.2100 2.0000 0.0000 O 0 0 0 0 0 0 2.6200 2.4800 0.0000 C 0 0 0 0 0 0 0.8900 0.5100 0.0000 O 0 0 0 0 0 0 0.8900 -0.4800 0.0000 C 0 0 0 0 0 0 1.7500 -1.0000 0.0000 C 0 0 0 0 0 0 1.7500 -2.0000 0.0000 C 0 0 0 0 0 0 0.8900 -2.4800 0.0000 C 0 0 0 0 0 0 0.0300 -2.0000 0.0000 C 0 0 0 0 0 0 0.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8600 -2.4800 0.0000 O 0 0 0 0 0 0 -1.7300 -1.9700 0.0000 C 0 0 0 0 0 0 -2.5900 -2.4800 0.0000 C 0 0 0 0 0 0 -3.4600 -1.9700 0.0000 C 0 0 0 0 0 0 -3.4600 -0.9700 0.0000 C 0 0 0 0 0 0 -4.3500 -0.4300 0.0000 C 0 0 0 0 0 0 -5.2100 -0.9400 0.0000 O 0 0 0 0 0 0 -4.3500 0.5700 0.0000 O 0 0 0 0 0 0 -2.5900 -0.4600 0.0000 C 0 0 0 0 0 0 -1.7300 -0.9700 0.0000 C 0 0 0 0 0 0 2.6200 -2.4800 0.0000 N 0 0 0 0 0 0 3.4800 -1.9700 0.0000 O 0 0 0 0 0 0 2.6200 -3.4800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 2 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 2 0 6 8 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 13 27 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 18 26 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 25 1 0 22 23 2 0 22 24 1 0 25 26 2 0 27 28 2 0 27 29 1 0 M CHG 2 27 1 29 -1 M END > (46) ST000391 > (46) C20H13NO8 > (46) 395.325164794922 > (46) > (46) 1 > (46) F > (46) 7 > (46) MyriaScreenII > (46) http://myriascreen.com/ > (46) c1cc(C(=O)O)ccc1Oc1cc([N+]([O-])=O)cc(Oc2ccc(C(=O)O)cc2)c1 > (46) 4-[5-(4-carboxyphenoxy)-3-nitrophenoxy]benzoic acid > (46) 9 > (46) 4 > (46) 4 > (46) -4.7468900680542 > (46) 4.68242073059082 > (46) 8 > (46) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.2500 0.8400 0.0000 C 0 0 0 0 0 0 -1.7700 1.7300 0.0000 O 0 0 0 0 0 0 -3.2700 0.8400 0.0000 N 0 0 0 0 0 0 -3.7500 1.7300 0.0000 C 0 0 0 0 0 0 -4.7700 1.7300 0.0000 C 0 0 0 0 0 0 -5.2500 0.8400 0.0000 O 0 0 0 0 0 0 -4.7700 0.0000 0.0000 C 0 0 0 0 0 0 -3.7500 0.0000 0.0000 C 0 0 0 0 0 0 -1.7700 0.0000 0.0000 N 0 0 0 0 0 0 -0.7500 0.0000 0.0000 C 0 0 0 0 0 0 -0.2700 0.8400 0.0000 S 0 0 0 0 0 0 -0.2700 -0.8400 0.0000 N 0 0 0 0 0 0 0.7500 -0.8400 0.0000 C 0 0 0 0 0 0 1.2300 0.0000 0.0000 C 0 0 0 0 0 0 2.2500 0.0000 0.0000 C 0 0 0 0 0 0 2.7600 -0.8400 0.0000 C 0 0 0 0 0 0 3.7500 -0.8400 0.0000 C 0 0 0 0 0 0 4.2600 -1.7300 0.0000 O 0 0 0 0 0 0 5.2500 -1.7300 0.0000 C 0 0 0 0 0 0 4.2600 0.0000 0.0000 O 0 0 0 0 0 0 2.2500 -1.7300 0.0000 C 0 0 0 0 0 0 1.2300 -1.7300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 9 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 13 22 2 0 14 15 2 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 1 0 17 20 2 0 18 19 1 0 21 22 1 0 M END > (47) ST000432 > (47) C14H17N3O4S > (47) 323.372802734375 > (47) > (47) 1 > (47) G > (47) 7 > (47) MyriaScreenII > (47) http://myriascreen.com/ > (47) C(NC(Nc1ccc(C(=O)OC)cc1)=S)(N1CCOCC1)=O > (47) methyl 4-{[(morpholin-4-ylcarbonylamino)thioxomethyl]amino}benzoate > (47) 7 > (47) 4 > (47) 1 > (47) -3.73234796524048 > (47) 1.55131828784943 > (47) 4 > (47) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 0.3100 0.0300 0.0000 C 0 0 0 0 0 0 1.0400 -0.5300 0.0000 C 0 0 0 0 0 0 0.9500 -1.5600 0.0000 C 0 0 0 0 0 0 0.0600 -2.0100 0.0000 C 0 0 0 0 0 0 -0.7400 -1.3800 0.0000 C 0 0 0 0 0 0 -0.6100 -0.3500 0.0000 C 0 0 0 0 0 0 -0.9000 -0.1500 0.0000 O 0 0 0 0 0 0 0.5700 -2.8600 0.0000 C 0 0 0 0 0 0 -0.7000 -2.6300 0.0000 C 0 0 0 0 0 0 2.0200 -0.2900 0.0000 N 0 0 0 0 0 0 2.4800 0.5500 0.0000 C 0 0 0 0 0 0 3.5000 0.5700 0.0000 C 0 0 0 0 0 0 4.0500 1.3700 0.0000 C 0 0 0 0 0 0 3.5600 2.3100 0.0000 C 0 0 0 0 0 0 2.5200 2.3100 0.0000 C 0 0 0 0 0 0 2.0200 1.4200 0.0000 C 0 0 0 0 0 0 0.9800 1.6200 0.0000 N 0 0 0 0 0 0 0.2800 0.9700 0.0000 C 0 0 0 0 0 0 -0.6000 1.4000 0.0000 C 0 0 0 0 0 0 -0.6900 2.4100 0.0000 C 0 0 0 0 0 0 -1.6200 2.8400 0.0000 C 0 0 0 0 0 0 -2.4700 2.2600 0.0000 C 0 0 0 0 0 0 -2.3500 1.2500 0.0000 C 0 0 0 0 0 0 -1.4200 0.8100 0.0000 C 0 0 0 0 0 0 -1.7100 3.8200 0.0000 N 0 0 0 0 0 0 -0.9100 4.3800 0.0000 O 0 0 0 0 0 0 -2.6000 4.2100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 8 1 0 4 9 1 0 5 6 1 0 6 7 2 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 21 25 1 0 22 23 2 0 23 24 1 0 25 26 2 0 25 27 1 0 M CHG 2 25 1 27 -1 M END > (48) ST000445 > (48) C21H21N3O3 > (48) 363.416168212891 > (48) > (48) 1 > (48) H > (48) 7 > (48) MyriaScreenII > (48) http://myriascreen.com/ > (48) C12=C(Nc3ccccc3NC1c1cc([N+]([O-])=O)ccc1)CC(CC2=O)(C)C > (48) 3,3-dimethyl-11-(3-nitrophenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f] 1,4-diazepin-1-one > (48) 6 > (48) 4 > (48) 1 > (48) -4.82110023498535 > (48) 4.32447957992554 > (48) 3 > (48) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 40 0 0 0 0 0 0 0 0999 V2000 -1.1200 -0.4500 0.0000 C 0 0 0 0 0 0 -0.1600 -0.7900 0.0000 C 0 0 0 0 0 0 -0.0600 -1.1300 0.0000 O 0 0 0 0 0 0 0.4200 0.0500 0.0000 N 0 0 0 0 0 0 -0.1900 0.8200 0.0000 C 0 0 0 0 0 0 -1.1200 0.4700 0.0000 C 0 0 0 0 0 0 -1.9100 0.9300 0.0000 C 0 0 0 0 0 0 -2.7000 0.4700 0.0000 C 0 0 0 0 0 0 -2.7000 -0.4500 0.0000 C 0 0 0 0 0 0 -1.9100 0.0500 0.0000 C 0 0 0 0 0 0 -2.7700 1.4800 0.0000 C 0 0 0 0 0 0 -2.1300 1.8800 0.0000 C 0 0 0 0 0 0 -2.0500 2.9400 0.0000 C 0 0 0 0 0 0 -2.9400 3.4100 0.0000 C 0 0 0 0 0 0 -3.8000 2.8700 0.0000 C 0 0 0 0 0 0 -3.7600 1.8800 0.0000 C 0 0 0 0 0 0 -3.5400 -0.9700 0.0000 C 0 0 0 0 0 0 -4.4100 -0.4800 0.0000 C 0 0 0 0 0 0 -4.4100 0.5100 0.0000 C 0 0 0 0 0 0 -3.5400 1.0000 0.0000 C 0 0 0 0 0 0 0.0700 1.7700 0.0000 O 0 0 0 0 0 0 1.4200 0.0900 0.0000 C 0 0 0 0 0 0 1.9600 -0.7500 0.0000 C 0 0 0 0 0 0 2.9600 -0.6900 0.0000 C 0 0 0 0 0 0 3.4100 0.2000 0.0000 C 0 0 0 0 0 0 2.8700 1.0300 0.0000 C 0 0 0 0 0 0 1.8700 0.9800 0.0000 C 0 0 0 0 0 0 4.4000 0.2600 0.0000 C 0 0 0 0 0 0 -1.2600 -1.4400 0.0000 C 0 0 0 0 0 0 -2.1900 -1.8200 0.0000 C 0 0 0 0 0 0 -2.3100 -2.8100 0.0000 C 0 0 0 0 0 0 -1.5200 -3.4200 0.0000 C 0 0 0 0 0 0 -0.6000 -3.0300 0.0000 C 0 0 0 0 0 0 -0.4700 -2.0300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 1 0 1 29 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 21 2 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 2 0 8 20 1 0 9 10 1 0 9 17 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 1 0 22 27 2 0 23 24 2 0 24 25 1 0 25 26 2 0 25 28 1 0 26 27 1 0 29 30 1 0 29 34 2 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 M END > (49) ST000730 > (49) C31H23NO2 > (49) 441.529174804688 > (49) > (49) 1 > (49) A > (49) 8 > (49) MyriaScreenII > (49) http://myriascreen.com/ > (49) c1ccc(C23C(N(c4ccc(cc4)C)C(C2C2c4c(C3c3c2cccc3)cccc4)=O)=O)cc1 > (49) 17-(4-methylphenyl)-19-phenyl-17-azapentacyclo[6.6.5.0<2,7>.0<9,14>.0<15,19>]n onadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione > (49) 3 > (49) 3 > (49) 0 > (49) -6.64591884613037 > (49) 8.05521869659424 > (49) 2 > (49) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.3800 -0.7500 0.0000 C 0 0 0 0 0 0 0.2900 0.2300 0.0000 C 0 0 0 0 0 0 -0.6900 0.4500 0.0000 C 0 0 0 0 0 0 -0.9800 1.3800 0.0000 C 0 0 0 0 0 0 -0.3200 2.1200 0.0000 O 0 0 0 0 0 0 -1.9700 1.6100 0.0000 N 0 0 0 0 0 0 -2.6400 0.8900 0.0000 C 0 0 0 0 0 0 -3.6300 1.1200 0.0000 C 0 0 0 0 0 0 -3.9500 2.0800 0.0000 C 0 0 0 0 0 0 -4.9600 2.2800 0.0000 C 0 0 0 0 0 0 -5.6100 1.5400 0.0000 C 0 0 0 0 0 0 -5.2900 0.5700 0.0000 C 0 0 0 0 0 0 -4.3000 0.3600 0.0000 C 0 0 0 0 0 0 -1.2000 -0.3900 0.0000 N 0 0 0 0 0 0 -0.5400 -1.1300 0.0000 N 0 0 0 0 0 0 -0.7400 -2.1100 0.0000 C 0 0 0 0 0 0 1.2300 -1.2700 0.0000 C 0 0 0 0 0 0 1.1600 -2.2800 0.0000 O 0 0 0 0 0 0 2.1000 -0.8100 0.0000 N 0 0 0 0 0 0 2.9200 -1.3400 0.0000 C 0 0 0 0 0 0 3.8300 -0.8900 0.0000 C 0 0 0 0 0 0 3.9000 0.1300 0.0000 C 0 0 0 0 0 0 4.8000 0.5800 0.0000 C 0 0 0 0 0 0 5.6100 0.0200 0.0000 C 0 0 0 0 0 0 5.5500 -1.0000 0.0000 C 0 0 0 0 0 0 4.6300 -1.4300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 17 1 0 2 3 1 0 3 4 1 0 3 14 2 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (50) ST000810 > (50) C20H20N4O2 > (50) 348.404571533203 > (50) > (50) 1 > (50) B > (50) 8 > (50) MyriaScreenII > (50) http://myriascreen.com/ > (50) c1(cc(C(NCc2ccccc2)=O)nn1C)C(NCc1ccccc1)=O > (50) {1-methyl-3-[N-benzylcarbamoyl]pyrazol-5-yl}-N-benzylcarboxamide > (50) 6 > (50) 4 > (50) 4 > (50) -4.69829607009888 > (50) 3.92176985740662 > (50) 2 > (50) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -1.0700 -4.3300 0.0000 C 0 0 0 0 0 0 -1.9500 -4.8500 0.0000 C 0 0 0 0 0 0 -2.8300 -4.3900 0.0000 O 0 0 0 0 0 0 -1.9400 -5.8300 0.0000 N 0 0 0 0 0 0 -1.0700 -6.3200 0.0000 C 0 0 0 0 0 0 -1.0300 -7.3200 0.0000 O 0 0 0 0 0 0 -0.2400 -5.8300 0.0000 N 0 0 0 0 0 0 -0.2100 -4.8200 0.0000 C 0 0 0 0 0 0 0.6500 -4.3200 0.0000 O 0 0 0 0 0 0 -1.0600 -3.3500 0.0000 N 0 0 0 0 0 0 -0.1900 -2.8600 0.0000 N 0 0 0 0 0 0 -0.1700 -1.8100 0.0000 C 0 0 0 0 0 0 -1.0300 -1.3100 0.0000 C 0 0 0 0 0 0 -1.1200 -0.3100 0.0000 C 0 0 0 0 0 0 -2.0900 -0.1100 0.0000 C 0 0 0 0 0 0 -3.0700 0.1800 0.0000 C 0 0 0 0 0 0 -3.3000 1.1600 0.0000 C 0 0 0 0 0 0 -4.2300 1.4500 0.0000 C 0 0 0 0 0 0 -4.9900 0.7700 0.0000 C 0 0 0 0 0 0 -4.7700 -0.2200 0.0000 C 0 0 0 0 0 0 -3.8100 -0.5100 0.0000 C 0 0 0 0 0 0 -1.8000 0.8800 0.0000 C 0 0 0 0 0 0 -2.4800 1.6000 0.0000 C 0 0 0 0 0 0 -2.2400 2.5400 0.0000 C 0 0 0 0 0 0 -1.2400 2.8200 0.0000 C 0 0 0 0 0 0 -0.5600 2.0800 0.0000 C 0 0 0 0 0 0 -0.8500 1.1000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.9500 0.0000 N 0 0 0 0 0 0 -1.9200 -1.7000 0.0000 N 0 0 0 0 0 0 0.6900 -1.3400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 10 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 30 2 0 13 14 1 0 13 29 2 0 14 15 1 0 15 16 1 0 15 22 1 0 15 28 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 1 0 22 27 2 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 28 29 1 0 M END > (51) ST000954 > (51) C20H16N6O4 > (51) 404.385070800781 > (51) > (51) 1 > (51) C > (51) 8 > (51) MyriaScreenII > (51) http://myriascreen.com/ > (51) C1(/C(NC(NC1=O)=O)=O)=N C(C1=NNC(C1)(c1ccccc1)c1ccccc1)=O > (51) (5,5-diphenyl(2-pyrazolin-3-yl))-N-[(2,4,6-trioxo(1,3-dihydropyrimidin-5-ylide ne))azamethyl]carboxamide > (51) 10 > (51) 4 > (51) 1 > (51) -3.12224006652832 > (51) -1.12274646759033 > (51) 4 > (51) 4 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.8400 0.0000 C 0 0 0 0 0 0 -1.6500 1.4100 0.0000 C 0 0 0 0 0 0 -2.4700 0.8400 0.0000 C 0 0 0 0 0 0 -3.4400 1.1200 0.0000 O 0 0 0 0 0 0 -2.1800 -0.1100 0.0000 N 0 0 0 0 0 0 -1.1800 -0.1100 0.0000 N 0 0 0 0 0 0 -0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 0.4700 -0.6800 0.0000 C 0 0 0 0 0 0 0.8000 0.2700 0.0000 C 0 0 0 0 0 0 0.1300 1.0400 0.0000 N 0 0 0 0 0 0 1.1000 -1.4500 0.0000 C 0 0 0 0 0 0 0.7900 -2.4100 0.0000 O 0 0 0 0 0 0 2.1000 -1.3100 0.0000 O 0 0 0 0 0 0 2.4600 -0.3800 0.0000 C 0 0 0 0 0 0 3.4400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.7900 -1.8000 0.0000 C 0 0 0 0 0 0 -1.6300 2.4100 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 17 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 16 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 M END > (52) ST001078 > (52) C10H10BrN3O3 > (52) 300.11181640625 > (52) > (52) 1 > (52) D > (52) 8 > (52) MyriaScreenII > (52) http://myriascreen.com/ > (52) c12n([nH]c(c1Br)=O)c(C)c(cn2)C(=O)OCC > (52) ethyl 3-bromo-7-methyl-2-oxo-8-hydro-3-pyrazolino[2,3-a]pyrimidine-6-carboxyla te > (52) 6 > (52) 4 > (52) 3 > (52) -3.01847124099731 > (52) 0.266418427228928 > (52) 3 > (52) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 21 0 0 0 0 0 0 0 0999 V2000 6.7800 -2.3600 0.0000 C 0 0 0 0 0 0 6.1100 -1.6400 0.0000 C 0 0 0 0 0 0 5.1600 -1.9300 0.0000 C 0 0 0 0 0 0 4.4600 -1.2100 0.0000 C 0 0 0 0 0 0 3.5100 -1.4200 0.0000 C 0 0 0 0 0 0 2.8400 -0.7200 0.0000 C 0 0 0 0 0 0 1.8300 -0.9200 0.0000 C 0 0 0 0 0 0 1.1900 -0.2300 0.0000 C 0 0 0 0 0 0 0.2700 -0.5100 0.0000 C 0 0 0 0 0 0 -0.4400 0.2100 0.0000 C 0 0 0 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 0 0 0 -2.1200 0.6500 0.0000 C 0 0 0 0 0 0 -3.0700 0.3600 0.0000 C 0 0 0 0 0 0 -3.8000 1.0800 0.0000 C 0 0 0 0 0 0 -4.8100 0.7900 0.0000 C 0 0 0 0 0 0 -5.6300 1.3700 0.0000 C 0 0 0 0 0 0 -5.6300 2.3600 0.0000 O 0 0 0 0 0 0 -6.4400 0.7900 0.0000 O 0 0 0 0 0 0 -6.1400 -0.2300 0.0000 C 0 0 0 0 0 0 -5.1500 -0.2300 0.0000 C 0 0 0 0 0 0 -6.7800 -0.9900 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 19 21 2 0 M END > (53) ST001267 > (53) C18H32O3 > (53) 296.450286865234 > (53) > (53) 1 > (53) E > (53) 8 > (53) MyriaScreenII > (53) http://myriascreen.com/ > (53) CCCCCCCCCCCCCCC1C(OC(C1)=O)=O > (53) 3-tetradecyl-3,4-dihydrofuran-2,5-dione > (53) 3 > (53) 3 > (53) 13 > (53) -5.36936044692993 > (53) 6.37349891662598 > (53) 3 > (53) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.9500 -2.6800 0.0000 C 0 0 0 0 0 0 2.8200 -2.1900 0.0000 C 0 0 0 0 0 0 2.8200 -1.1900 0.0000 C 0 0 0 0 0 0 1.9500 -0.7000 0.0000 C 0 0 0 0 0 0 1.9800 0.2300 0.0000 C 0 0 0 0 0 0 1.1900 0.8700 0.0000 C 0 0 0 0 0 0 1.9800 1.6800 0.0000 C 0 0 0 0 0 0 3.0800 1.6800 0.0000 O 0 0 0 0 0 0 1.5700 2.5900 0.0000 O 0 0 0 0 0 0 0.2900 0.8800 0.0000 N 0 0 0 0 0 0 -0.5200 0.0600 0.0000 C 0 0 0 0 0 0 -1.4400 0.4800 0.0000 C 0 0 0 0 0 0 -1.4400 1.4100 0.0000 C 0 0 0 0 0 0 -0.4300 1.8100 0.0000 C 0 0 0 0 0 0 -0.1100 2.6800 0.0000 O 0 0 0 0 0 0 -2.2600 1.8800 0.0000 C 0 0 0 0 0 0 -3.0800 1.4100 0.0000 C 0 0 0 0 0 0 -3.0800 0.4800 0.0000 C 0 0 0 0 0 0 -2.2600 0.0100 0.0000 C 0 0 0 0 0 0 -0.0700 -0.7700 0.0000 O 0 0 0 0 0 0 1.0900 -1.1900 0.0000 C 0 0 0 0 0 0 1.0900 -2.1900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 22 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 21 2 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 7 9 2 0 10 11 1 0 10 14 1 0 11 12 1 0 11 20 2 0 12 13 2 0 12 19 1 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 2 0 17 18 1 0 18 19 2 0 21 22 1 0 M END > (54) ST001350 > (54) C17H13NO4 > (54) 295.294555664063 > (54) > (54) 1 > (54) F > (54) 8 > (54) MyriaScreenII > (54) http://myriascreen.com/ > (54) c1ccc(CC(N2C(c3ccccc3C2=O)=O)C(=O)O)cc1 > (54) 2-(1,3-dioxobenzo[c]azolin-2-yl)-3-phenylpropanoic acid > (54) 5 > (54) 4 > (54) 3 > (54) -3.53736996650696 > (54) 1.14916884899139 > (54) 4 > (54) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 26 0 0 0 0 0 0 0 0999 V2000 4.3300 -0.7500 0.0000 C 0 0 0 0 0 0 3.4700 -1.2200 0.0000 C 0 0 0 0 0 0 2.6200 -0.7500 0.0000 O 0 0 0 0 0 0 1.7500 -1.2200 0.0000 C 0 0 0 0 0 0 1.7500 -2.2500 0.0000 O 0 0 0 0 0 0 0.8900 -0.7500 0.0000 N 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.0000 -2.2500 0.0000 O 0 0 0 0 0 0 -0.8600 -0.7500 0.0000 N 0 0 0 0 0 0 -1.7300 -1.2600 0.0000 C 0 0 0 0 0 0 -1.7300 -2.2500 0.0000 C 0 0 0 0 0 0 -2.5800 -2.7600 0.0000 C 0 0 0 0 0 0 -3.4500 -2.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -2.7600 0.0000 C 0 0 0 0 0 0 -3.4500 -1.2600 0.0000 C 0 0 0 0 0 0 -2.5800 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8600 0.2700 0.0000 P 0 0 0 0 0 0 0.1400 0.2700 0.0000 O 0 0 0 0 0 0 -1.8600 0.2700 0.0000 O 0 0 0 0 0 0 -2.3600 1.1300 0.0000 C 0 0 0 0 0 0 -3.3600 1.1300 0.0000 C 0 0 0 0 0 0 -1.8600 1.9800 0.0000 C 0 0 0 0 0 0 -0.8600 1.2600 0.0000 O 0 0 0 0 0 0 0.0000 1.7700 0.0000 C 0 0 0 0 0 0 0.8900 1.2600 0.0000 C 0 0 0 0 0 0 0.0000 2.7600 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 17 1 0 10 11 2 0 10 16 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 17 18 2 0 17 19 1 0 17 23 1 0 19 20 1 0 20 21 1 0 20 22 1 0 23 24 1 0 24 25 1 0 24 26 1 0 M END > (55) ST001360 > (55) C17H27N2O6P > (55) 386.385009765625 > (55) > (55) 1 > (55) G > (55) 8 > (55) MyriaScreenII > (55) http://myriascreen.com/ > (55) CCOC(NC(N(P(OC(C)C)(OC(C)C)=O)c1ccc(cc1)C)=O)=O > (55) ethyl ({[bis(methylethoxy)carbonyl](4-methylphenyl)amino}carbonylamino)formate > (55) 8 > (55) 4 > (55) 6 > (55) -4.05349922180176 > (55) 1.34816062450409 > (55) 6 > (55) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -2.7400 -0.3900 0.0000 C 0 0 0 0 0 0 -2.2600 -1.2500 0.0000 C 0 0 0 0 0 0 -1.2500 -1.2600 0.0000 C 0 0 0 0 0 0 -0.7400 -0.4100 0.0000 C 0 0 0 0 0 0 0.2200 -0.3800 0.0000 C 0 0 0 0 0 0 0.7200 0.4500 0.0000 O 0 0 0 0 0 0 1.7300 0.4500 0.0000 C 0 0 0 0 0 0 2.2400 1.2800 0.0000 C 0 0 0 0 0 0 3.2500 1.2700 0.0000 C 0 0 0 0 0 0 3.7500 2.1500 0.0000 C 0 0 0 0 0 0 0.7100 -1.2600 0.0000 O 0 0 0 0 0 0 -1.2400 0.4600 0.0000 C 0 0 0 0 0 0 -2.2400 0.4600 0.0000 C 0 0 0 0 0 0 -2.7400 1.3400 0.0000 O 0 0 0 0 0 0 -2.7900 -2.1500 0.0000 O 0 0 0 0 0 0 -3.7500 -0.3800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 13 1 0 1 16 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 12 1 0 5 6 1 0 5 11 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 12 13 2 0 13 14 1 0 M END > (56) ST001365 > (56) C11H14O5 > (56) 226.229156494141 > (56) > (56) 1 > (56) H > (56) 8 > (56) MyriaScreenII > (56) http://myriascreen.com/ > (56) c1(c(cc(cc1O)C(=O)OCCCC)O)O > (56) butyl 3,4,5-trihydroxybenzoate > (56) 5 > (56) 4 > (56) 7 > (56) -3.3423707485199 > (56) 2.39707207679749 > (56) 5 > (56) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.4800 0.4300 0.0000 C 0 0 0 0 0 0 -0.5000 0.4300 0.0000 C 0 0 0 0 0 0 -1.0000 1.3000 0.0000 C 0 0 0 0 0 0 -2.0100 1.3000 0.0000 C 0 0 0 0 0 0 -2.5000 0.4300 0.0000 C 0 0 0 0 0 0 -3.5200 0.4100 0.0000 C 0 0 0 0 0 0 -4.0100 -0.4500 0.0000 C 0 0 0 0 0 0 -5.0100 -0.4500 0.0000 C 0 0 0 0 0 0 -5.5200 -1.3000 0.0000 C 0 0 0 0 0 0 -2.0000 -0.4200 0.0000 C 0 0 0 0 0 0 -1.0000 -0.4200 0.0000 C 0 0 0 0 0 0 0.9700 1.3000 0.0000 O 0 0 0 0 0 0 0.9800 -0.4200 0.0000 O 0 0 0 0 0 0 1.9900 -0.4200 0.0000 C 0 0 0 0 0 0 2.4800 -1.2700 0.0000 C 0 0 0 0 0 0 3.4900 -1.2700 0.0000 C 0 0 0 0 0 0 4.0100 -0.3800 0.0000 C 0 0 0 0 0 0 5.0200 -0.3800 0.0000 C 0 0 0 0 0 0 5.5200 -1.2300 0.0000 O 0 0 0 0 0 0 5.5200 0.4800 0.0000 O 0 0 0 0 0 0 3.5100 0.4800 0.0000 C 0 0 0 0 0 0 2.4900 0.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 1 0 2 11 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 13 14 1 0 14 15 1 0 14 22 2 0 15 16 2 0 16 17 1 0 17 18 1 0 17 21 2 0 18 19 1 0 18 20 2 0 21 22 1 0 M END > (57) ST001381 > (57) C18H18O4 > (57) 298.338531494141 > (57) > (57) 1 > (57) A > (57) 9 > (57) MyriaScreenII > (57) http://myriascreen.com/ > (57) C(Oc1ccc(C(=O)O)cc1)(c1ccc(cc1)CCCC)=O > (57) 4-(4-butylphenylcarbonyloxy)benzoic acid > (57) 4 > (57) 4 > (57) 4 > (57) -4.9196457862854 > (57) 5.63406419754028 > (57) 4 > (57) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.9600 -0.6100 0.0000 C 0 0 0 0 0 0 -0.1100 -1.0500 0.0000 S 0 0 0 0 0 0 0.8100 -0.5200 0.0000 C 0 0 0 0 0 0 1.7300 -1.0500 0.0000 C 0 0 0 0 0 0 1.7200 -1.7600 0.0000 O 0 0 0 0 0 0 2.6500 -0.5200 0.0000 N 0 0 0 0 0 0 3.5700 -1.0500 0.0000 N 0 0 0 0 0 0 -1.8800 -1.1400 0.0000 N 0 0 0 0 0 0 -2.8100 -0.6100 0.0000 C 0 0 0 0 0 0 -3.5700 -1.1100 0.0000 C 0 0 0 0 0 0 -2.8100 0.4600 0.0000 C 0 0 0 0 0 0 -1.8800 0.9900 0.0000 C 0 0 0 0 0 0 -1.8800 1.7600 0.0000 C 0 0 0 0 0 0 -0.9600 0.4600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 14 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 M END > (58) ST001405 > (58) C8H12N4OS > (58) 212.275634765625 > (58) > (58) 1 > (58) B > (58) 9 > (58) MyriaScreenII > (58) http://myriascreen.com/ > (58) c1(nc(C)cc(n1)C)SCC(=O)NN > (58) 2-(4,6-dimethylpyrimidin-2-ylthio)acetohydrazide > (58) 5 > (58) 4 > (58) 2 > (58) -2.60376954078674 > (58) -0.276950299739838 > (58) 1 > (58) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 -3.9000 1.0100 0.0000 C 0 0 0 0 0 0 -3.0300 1.4800 0.0000 C 0 0 0 0 0 0 -2.1700 1.0100 0.0000 C 0 0 0 0 0 0 -1.3000 1.5200 0.0000 C 0 0 0 0 0 0 -0.4300 1.0100 0.0000 C 0 0 0 0 0 0 0.4300 1.5200 0.0000 C 0 0 0 0 0 0 1.2800 1.0100 0.0000 N 0 0 0 0 0 0 1.8000 1.8900 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -0.4900 0.0000 C 0 0 0 0 0 0 1.3100 -1.0000 0.0000 C 0 0 0 0 0 0 1.3100 -1.9800 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 3.0400 -1.9800 0.0000 C 0 0 0 0 0 0 3.8900 -2.5000 0.0000 C 0 0 0 0 0 0 3.0400 -1.0000 0.0000 C 0 0 0 0 0 0 0.7700 0.1200 0.0000 C 0 0 0 0 0 0 -1.3000 2.5000 0.0000 O 0 0 0 0 0 0 -2.1700 -0.0200 0.0000 C 0 0 0 0 0 0 -3.0300 -0.4900 0.0000 C 0 0 0 0 0 0 -3.9000 -0.0200 0.0000 C 0 0 0 0 0 0 -4.8300 -0.3100 0.0000 O 0 0 0 0 0 0 -5.4000 0.5000 0.0000 C 0 0 0 0 0 0 -4.8300 1.3100 0.0000 O 0 0 0 0 0 0 5.4000 1.5500 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 22 1 0 1 25 1 0 2 3 1 0 3 4 1 0 3 20 2 0 4 5 1 0 4 19 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 18 1 0 9 10 1 0 10 11 1 0 10 17 2 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 M CHG 2 7 1 26 -1 M END > (59) ST001533 > (59) C21H26BrNO3 > (59) 420.346374511719 > (59) > (59) 1 > (59) C > (59) 9 > (59) MyriaScreenII > (59) http://myriascreen.com/ > (59) c12cc(C(CC[N+](Cc3cc(cc(c3)C)C)(C)C)=O)ccc1OCO2.[Br-] > (59) 1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-{[(3,5-dimethylphenyl)methyl]dimethylam ino}propan-1-one, bromide > (59) 4 > (59) 4 > (59) 5 > (59) -5.06752872467041 > (59) 5.91165685653687 > (59) 3 > (59) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.4700 1.7600 0.0000 C 0 0 0 0 0 0 -1.4800 1.7600 0.0000 C 0 0 0 0 0 0 -0.9700 0.9100 0.0000 C 0 0 0 0 0 0 -1.4800 0.0600 0.0000 C 0 0 0 0 0 0 -2.5000 0.0400 0.0000 C 0 0 0 0 0 0 -2.9900 0.9000 0.0000 C 0 0 0 0 0 0 -1.0000 -0.8100 0.0000 N 0 0 0 0 0 0 0.0300 -0.8000 0.0000 P 0 0 0 0 0 0 0.0300 -1.8100 0.0000 O 0 0 0 0 0 0 0.0100 0.2100 0.0000 O 0 0 0 0 0 0 1.0200 -0.8000 0.0000 N 0 0 0 0 0 0 1.5200 0.0700 0.0000 C 0 0 0 0 0 0 2.5200 0.0900 0.0000 C 0 0 0 0 0 0 2.9900 0.9600 0.0000 C 0 0 0 0 0 0 2.5100 1.8100 0.0000 C 0 0 0 0 0 0 1.4900 1.7800 0.0000 C 0 0 0 0 0 0 1.0000 0.9100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (60) ST001545 > (60) C12H13N2O2P > (60) 248.221267700195 > (60) > (60) 1 > (60) D > (60) 9 > (60) MyriaScreenII > (60) http://myriascreen.com/ > (60) c1ccc(NP(Nc2ccccc2)(=O)O)cc1 > (60) phenyl[(phenylamino)(hydroxyphosphoryl)]amine > (60) 4 > (60) 4 > (60) 1 > (60) -3.52490401268005 > (60) 2.14056801795959 > (60) 2 > (60) 3 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -1.3100 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1800 0.0000 0.0000 C 0 0 0 0 0 0 -2.6900 -0.8800 0.0000 C 0 0 0 0 0 0 -1.6700 0.8400 0.0000 C 0 0 0 0 0 0 -3.0500 0.5000 0.0000 C 0 0 0 0 0 0 -1.3100 -1.4900 0.0000 O 0 0 0 0 0 0 -0.4700 0.0000 0.0000 N 0 0 0 0 0 0 0.3900 -0.5000 0.0000 C 0 0 0 0 0 0 1.2900 0.0000 0.0000 C 0 0 0 0 0 0 1.2900 0.9900 0.0000 C 0 0 0 0 0 0 2.1300 1.4900 0.0000 C 0 0 0 0 0 0 3.0500 0.9500 0.0000 C 0 0 0 0 0 0 3.0200 0.0000 0.0000 C 0 0 0 0 0 0 2.1300 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 7 1 0 2 3 1 0 2 4 1 0 2 5 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 M END > (61) ST001602 > (61) C12H17NO > (61) 191.27311706543 > (61) > (61) 1 > (61) E > (61) 9 > (61) MyriaScreenII > (61) http://myriascreen.com/ > (61) C(NCc1ccccc1)(C(C)(C)C)=O > (61) 2,2-dimethyl-N-benzylpropanamide > (61) 2 > (61) 4 > (61) 1 > (61) -4.08398103713989 > (61) 4.09524869918823 > (61) 1 > (61) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.0600 -1.2300 0.0000 C 0 0 0 0 0 0 -0.0600 -2.1700 0.0000 O 0 0 0 0 0 0 -1.0500 -0.8000 0.0000 N 0 0 0 0 0 0 -1.0500 0.1200 0.0000 C 0 0 0 0 0 0 -1.8100 0.4700 0.0000 C 0 0 0 0 0 0 -1.8100 1.4800 0.0000 C 0 0 0 0 0 0 -2.6800 1.9900 0.0000 C 0 0 0 0 0 0 -3.5600 1.4800 0.0000 C 0 0 0 0 0 0 -3.5600 0.4700 0.0000 C 0 0 0 0 0 0 -2.6800 -0.0400 0.0000 C 0 0 0 0 0 0 0.9200 -0.8000 0.0000 N 0 0 0 0 0 0 0.9300 0.1400 0.0000 C 0 0 0 0 0 0 1.8100 0.6500 0.0000 C 0 0 0 0 0 0 1.8100 1.6700 0.0000 C 0 0 0 0 0 0 0.9300 2.1700 0.0000 C 0 0 0 0 0 0 0.0600 1.6700 0.0000 C 0 0 0 0 0 0 0.0600 0.6500 0.0000 C 0 0 0 0 0 0 2.6800 2.1700 0.0000 C 0 0 0 0 0 0 3.5600 1.6700 0.0000 C 0 0 0 0 0 0 3.5600 0.6500 0.0000 C 0 0 0 0 0 0 2.6800 0.1400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 11 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 13 21 1 0 14 15 1 0 14 18 1 0 15 16 2 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (62) ST001617 > (62) C18H16N2O > (62) 276.337921142578 > (62) > (62) 1 > (62) F > (62) 9 > (62) MyriaScreenII > (62) http://myriascreen.com/ > (62) C(Nc1c2c(cccc2)ccc1)(NCc1ccccc1)=O > (62) (naphthylamino)-N-benzylcarboxamide > (62) 3 > (62) 4 > (62) 1 > (62) -4.84998178482056 > (62) 5.35059213638306 > (62) 1 > (62) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 1.7600 -1.2700 0.0000 C 0 0 0 0 0 0 0.9000 -0.7800 0.0000 C 0 0 0 0 0 0 0.0200 -1.2900 0.0000 C 0 0 0 0 0 0 -0.8600 -0.7700 0.0000 C 0 0 0 0 0 0 -1.7400 -1.2900 0.0000 C 0 0 0 0 0 0 -2.6000 -0.8000 0.0000 C 0 0 0 0 0 0 -2.6100 0.1900 0.0000 C 0 0 0 0 0 0 -1.7300 0.7100 0.0000 C 0 0 0 0 0 0 -0.8700 0.2200 0.0000 C 0 0 0 0 0 0 -3.4800 0.7000 0.0000 O 0 0 0 0 0 0 -3.5000 1.7100 0.0000 C 0 0 0 0 0 0 1.7600 -2.2500 0.0000 O 0 0 0 0 0 0 2.6100 -0.7800 0.0000 N 0 0 0 0 0 0 2.6100 0.2100 0.0000 C 0 0 0 0 0 0 3.4700 0.7100 0.0000 C 0 0 0 0 0 0 3.4700 1.7300 0.0000 C 0 0 0 0 0 0 2.6100 2.2200 0.0000 C 0 0 0 0 0 0 1.7600 1.7300 0.0000 C 0 0 0 0 0 0 1.7600 0.7100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (63) ST001627 > (63) C16H21NO2 > (63) 259.348266601563 > (63) > (63) 1 > (63) G > (63) 9 > (63) MyriaScreenII > (63) http://myriascreen.com/ > (63) C(/C=C\c1ccc(cc1)OC)(NC1CCCCC1)=O > (63) (2E)-N-cyclohexyl-3-(4-methoxyphenyl)prop-2-enamide > (63) 3 > (63) 4 > (63) 2 > (63) -4.520339012146 > (63) 4.53050422668457 > (63) 2 > (63) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 22 0 0 0 0 0 0 0 0999 V2000 -2.0100 0.8700 0.0000 C 0 0 0 0 0 0 -0.9900 0.8700 0.0000 C 0 0 0 0 0 0 -0.4800 1.7200 0.0000 C 0 0 0 0 0 0 0.5100 1.7200 0.0000 C 0 0 0 0 0 0 1.0100 0.8700 0.0000 C 0 0 0 0 0 0 2.0000 0.8700 0.0000 C 0 0 0 0 0 0 2.5200 0.0000 0.0000 N 0 0 0 0 0 0 3.5500 0.0000 0.0000 C 0 0 0 0 0 0 4.0400 -0.8600 0.0000 C 0 0 0 0 0 0 5.0400 -0.8600 0.0000 C 0 0 0 0 0 0 5.5400 -1.7200 0.0000 C 0 0 0 0 0 0 6.5500 -1.7200 0.0000 C 0 0 0 0 0 0 2.5200 1.7200 0.0000 O 0 0 0 0 0 0 0.5100 0.0000 0.0000 C 0 0 0 0 0 0 -0.4800 0.0000 0.0000 C 0 0 0 0 0 0 -2.5100 0.0000 0.0000 N 0 0 0 0 0 0 -3.5200 0.0000 0.0000 C 0 0 0 0 0 0 -4.0100 -0.8600 0.0000 C 0 0 0 0 0 0 -5.0200 -0.8600 0.0000 C 0 0 0 0 0 0 -5.5100 -1.7200 0.0000 C 0 0 0 0 0 0 -6.5500 -1.7200 0.0000 C 0 0 0 0 0 0 -2.5100 1.7200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 22 2 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 14 1 0 6 7 1 0 6 13 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 14 15 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (64) ST001643 > (64) C18H28N2O2 > (64) 304.432586669922 > (64) > (64) 1 > (64) H > (64) 9 > (64) MyriaScreenII > (64) http://myriascreen.com/ > (64) C(c1ccc(C(=O)NCCCCC)cc1)(=O)NCCCCC > (64) N-pentyl[4-(N-pentylcarbamoyl)phenyl]carboxamide > (64) 4 > (64) 4 > (64) 8 > (64) -4.73948097229004 > (64) 4.55666542053223 > (64) 2 > (64) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7500 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7500 -2.0100 0.0000 C 0 0 0 0 0 0 -0.9000 -2.4600 0.0000 C 0 0 0 0 0 0 -0.0400 -1.9600 0.0000 C 0 0 0 0 0 0 -0.0400 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 0.8900 0.5500 0.0000 C 0 0 0 0 0 0 1.7500 1.0500 0.0000 C 0 0 0 0 0 0 2.6000 0.5500 0.0000 C 0 0 0 0 0 0 3.4800 1.0000 0.0000 C 0 0 0 0 0 0 3.4800 2.0000 0.0000 C 0 0 0 0 0 0 2.6300 2.5500 0.0000 C 0 0 0 0 0 0 1.7800 2.0500 0.0000 C 0 0 0 0 0 0 2.6600 3.5600 0.0000 F 0 0 0 0 0 0 -2.6000 -2.5500 0.0000 N 0 0 0 0 0 0 -3.4800 -2.0500 0.0000 O 0 0 0 0 0 0 -2.5700 -3.5600 0.0000 O 0 0 0 0 0 0 -0.9000 0.5000 0.0000 N 0 0 0 0 0 0 -1.7800 1.0000 0.0000 O 0 0 0 0 0 0 -0.0400 1.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 3 4 2 0 3 16 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 16 17 2 0 16 18 1 0 19 20 2 0 19 21 1 0 M CHG 4 16 1 18 -1 19 1 21 -1 M END > (65) ST001726 > (65) C13H10FN3O4 > (65) 291.238616943359 > (65) > (65) 1 > (65) A > (65) 10 > (65) MyriaScreenII > (65) http://myriascreen.com/ > (65) c1([N+]([O-])=O)cc([N+]([O-])=O)ccc1NCc1cc(F)ccc1 > (65) (2,4-dinitrophenyl)[(3-fluorophenyl)methyl]amine > (65) 7 > (65) 4 > (65) 2 > (65) -4.2553391456604 > (65) 3.98571443557739 > (65) 4 > (65) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 0.0400 0.7600 0.0000 C 0 0 0 0 0 0 0.0400 -0.2200 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 -1.6900 -0.2300 0.0000 C 0 0 0 0 0 0 -2.5600 -0.7000 0.0000 C 0 0 0 0 0 0 -2.5900 -1.6800 0.0000 C 0 0 0 0 0 0 -1.6800 -2.2100 0.0000 C 0 0 0 0 0 0 -0.8400 -1.7200 0.0000 C 0 0 0 0 0 0 0.0200 -2.2200 0.0000 O 0 0 0 0 0 0 -3.4700 -1.1600 0.0000 C 0 0 0 0 0 0 -2.6000 -2.6800 0.0000 C 0 0 0 0 0 0 -1.7000 0.7000 0.0000 O 0 0 0 0 0 0 0.8900 -0.7300 0.0000 C 0 0 0 0 0 0 0.8800 -1.7100 0.0000 C 0 0 0 0 0 0 1.7300 -2.2200 0.0000 C 0 0 0 0 0 0 2.6000 -1.7600 0.0000 C 0 0 0 0 0 0 2.6200 -0.7400 0.0000 C 0 0 0 0 0 0 1.7700 -0.2300 0.0000 C 0 0 0 0 0 0 0.8300 -2.7200 0.0000 N 0 0 0 0 0 0 1.7200 -3.2500 0.0000 O 0 0 0 0 0 0 -0.0300 -3.2700 0.0000 O 0 0 0 0 0 0 -0.8000 1.2700 0.0000 C 0 0 0 0 0 0 -0.7900 2.2800 0.0000 C 0 0 0 0 0 0 0.0900 2.7500 0.0000 C 0 0 0 0 0 0 0.9300 2.2400 0.0000 C 0 0 0 0 0 0 0.9300 1.2500 0.0000 C 0 0 0 0 0 0 1.7800 0.7400 0.0000 O 0 0 0 0 0 0 -0.8200 3.3000 0.0000 C 0 0 0 0 0 0 1.0100 3.1300 0.0000 C 0 0 0 0 0 0 -1.6800 1.8100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 22 2 0 1 26 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 1 0 6 10 1 0 6 11 1 0 7 8 1 0 8 9 2 0 13 14 1 0 13 18 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 2 0 19 21 1 0 22 23 1 0 22 30 1 0 23 24 1 0 24 25 1 0 24 28 1 0 24 29 1 0 25 26 1 0 26 27 2 0 M CHG 2 19 1 21 -1 M END > (66) ST001735 > (66) C23H27NO6 > (66) 413.470520019531 > (66) > (66) 1 > (66) B > (66) 10 > (66) MyriaScreenII > (66) http://myriascreen.com/ > (66) C1(C(C2C(CC(CC2=O)(C)C)=O)c2c([N+]([O-])=O)cccc2)=C(CC(CC1=O)(C)C)O > (66) 2-[(6-hydroxy-4,4-dimethyl-2-oxocyclohex-1(6)-enyl)(2-nitrophenyl)methyl]-5,5- dimethylcyclohexane-1,3-dione > (66) 7 > (66) 4 > (66) 4 > (66) -5.04801845550537 > (66) 4.04812335968018 > (66) 6 > (66) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.3100 0.7400 0.0000 C 0 0 0 0 0 0 2.1800 1.2400 0.0000 C 0 0 0 0 0 0 3.0500 1.7300 0.0000 N 0 0 0 0 0 0 0.4500 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7400 0.0000 C 0 0 0 0 0 0 -0.4300 1.7300 0.0000 N 0 0 0 0 0 0 -1.3000 2.2300 0.0000 C 0 0 0 0 0 0 -2.1700 1.7300 0.0000 C 0 0 0 0 0 0 -2.1700 0.7400 0.0000 C 0 0 0 0 0 0 -3.0200 0.2500 0.0000 C 0 0 0 0 0 0 -3.9100 0.7400 0.0000 C 0 0 0 0 0 0 -3.9100 1.7600 0.0000 C 0 0 0 0 0 0 -3.0400 2.2500 0.0000 C 0 0 0 0 0 0 0.4500 2.2300 0.0000 C 0 0 0 0 0 0 1.3100 1.7300 0.0000 C 0 0 0 0 0 0 1.3100 -0.2600 0.0000 N 0 0 0 0 0 0 2.1600 -0.7500 0.0000 C 0 0 0 0 0 0 3.0200 -0.2600 0.0000 C 0 0 0 0 0 0 3.8900 -0.7600 0.0000 C 0 0 0 0 0 0 3.9100 -1.7500 0.0000 C 0 0 0 0 0 0 3.0500 -2.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 4 1 0 1 15 1 0 1 16 1 0 2 3 3 0 4 5 1 0 5 6 1 0 6 7 1 0 6 14 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (67) ST001817 > (67) C19H21N3 > (67) 291.395965576172 > (67) > (67) 1 > (67) C > (67) 10 > (67) MyriaScreenII > (67) http://myriascreen.com/ > (67) C1(C#N)(Nc2ccccc2)CCN(CC1)Cc1ccccc1 > (67) 4-(phenylamino)-1-benzylpiperidine-4-carbonitrile > (67) 3 > (67) 4 > (67) 1 > (67) -4.46135520935059 > (67) 3.52439427375793 > (67) 0 > (67) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.8700 0.2600 0.0000 C 0 0 0 0 0 0 0.8700 1.2600 0.0000 C 0 0 0 0 0 0 0.0100 1.7400 0.0000 N 0 0 0 0 0 0 1.7300 1.7500 0.0000 O 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8700 0.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 2 0 2 3 1 0 2 4 2 0 5 6 2 0 5 13 1 0 6 7 1 0 6 10 1 0 7 8 2 0 8 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 M END > (68) ST001935 > (68) C11H9NO > (68) 171.198593139648 > (68) > (68) 1 > (68) D > (68) 10 > (68) MyriaScreenII > (68) http://myriascreen.com/ > (68) c1(C(=O)N)c2c(cccc2)ccc1 > (68) naphthalenecarboxamide > (68) 2 > (68) 4 > (68) 1 > (68) -3.30884337425232 > (68) 2.16353249549866 > (68) 1 > (68) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.2500 0.0300 0.0000 C 0 0 0 0 0 0 0.2500 0.8900 0.0000 C 0 0 0 0 0 0 -0.2500 1.7600 0.0000 C 0 0 0 0 0 0 -1.2600 1.7600 0.0000 C 0 0 0 0 0 0 -1.7600 0.8900 0.0000 C 0 0 0 0 0 0 -1.2600 0.0300 0.0000 C 0 0 0 0 0 0 -2.7600 0.8900 0.0000 C 0 0 0 0 0 0 -3.2500 1.7500 0.0000 O 0 0 0 0 0 0 -3.2400 0.0400 0.0000 O 0 0 0 0 0 0 1.2400 0.8900 0.0000 N 0 0 0 0 0 0 1.7400 1.7600 0.0000 C 0 0 0 0 0 0 2.7500 1.7600 0.0000 C 0 0 0 0 0 0 3.2500 0.8900 0.0000 O 0 0 0 0 0 0 2.7500 0.0300 0.0000 C 0 0 0 0 0 0 1.7400 0.0300 0.0000 C 0 0 0 0 0 0 0.2500 -0.8400 0.0000 N 0 0 0 0 0 0 1.2400 -0.9000 0.0000 O 0 0 0 0 0 0 -0.1700 -1.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 16 1 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 2 0 16 18 1 0 M CHG 2 16 1 18 -1 M END > (69) ST001949 > (69) C11H12N2O5 > (69) 252.226760864258 > (69) > (69) 1 > (69) E > (69) 10 > (69) MyriaScreenII > (69) http://myriascreen.com/ > (69) c1([N+]([O-])=O)c(N2CCOCC2)ccc(c1)C(=O)O > (69) 4-morpholin-4-yl-3-nitrobenzoic acid > (69) 7 > (69) 4 > (69) 2 > (69) -3.37927937507629 > (69) 1.71929275989532 > (69) 5 > (69) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -4.7900 -0.3900 0.0000 C 0 0 0 0 0 0 -3.7600 -0.3700 0.0000 C 0 0 0 0 0 0 -3.2500 -1.2300 0.0000 C 0 0 0 0 0 0 -2.2400 -1.2200 0.0000 C 0 0 0 0 0 0 -1.7500 -0.3500 0.0000 C 0 0 0 0 0 0 -2.2800 0.5100 0.0000 C 0 0 0 0 0 0 -3.2800 0.4800 0.0000 C 0 0 0 0 0 0 -0.7300 -0.3500 0.0000 S 0 0 0 0 0 0 0.2700 -0.3500 0.0000 C 0 0 0 0 0 0 0.7800 0.5000 0.0000 C 0 0 0 0 0 0 1.7700 0.5000 0.0000 N 0 0 0 0 0 0 2.2700 1.3500 0.0000 C 0 0 0 0 0 0 3.2800 1.3500 0.0000 C 0 0 0 0 0 0 3.7700 0.4800 0.0000 N 0 0 0 0 0 0 4.7900 0.5100 0.0000 C 0 0 0 0 0 0 3.2600 -0.3600 0.0000 C 0 0 0 0 0 0 2.2700 -0.3500 0.0000 C 0 0 0 0 0 0 -0.7300 -1.3500 0.0000 O 0 0 0 0 0 0 -0.7200 0.6600 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 8 19 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 17 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 M END > (70) ST001994 > (70) C14H22N2O2S > (70) 282.406951904297 > (70) > (70) 1 > (70) F > (70) 10 > (70) MyriaScreenII > (70) http://myriascreen.com/ > (70) Cc1ccc(S(CCN2CCN(CC2)C)(=O)=O)cc1 > (70) 4-methyl-1-{[2-(4-methylpiperazinyl)ethyl]sulfonyl}benzene > (70) 4 > (70) 4 > (70) 2 > (70) -3.84391689300537 > (70) 1.63421070575714 > (70) 2 > (70) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 15 0 0 0 0 0 0 0 0999 V2000 4.3400 -0.0300 0.0000 C 0 0 0 0 0 0 3.4600 -0.5400 0.0000 C 0 0 0 0 0 0 2.5900 -0.0300 0.0000 C 0 0 0 0 0 0 1.7400 -0.5100 0.0000 C 0 0 0 0 0 0 0.8600 0.0000 0.0000 C 0 0 0 0 0 0 -0.0100 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8600 0.0000 0.0000 C 0 0 0 0 0 0 -1.7400 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5800 0.0400 0.0000 C 0 0 0 0 0 0 -3.4600 -0.4400 0.0000 C 0 0 0 0 0 0 -4.3100 0.0400 0.0000 N 0 0 0 0 0 0 -5.1900 -0.4400 0.0000 N 0 0 0 0 0 0 -3.4600 -1.4700 0.0000 O 0 0 0 0 0 0 4.3400 0.9600 0.0000 N 0 0 0 0 0 0 5.1900 1.4700 0.0000 N 0 0 0 0 0 0 5.1900 -0.5400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 16 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 2 0 11 12 1 0 14 15 1 0 M END > (71) ST002058 > (71) C10H22N4O2 > (71) 230.310440063477 > (71) > (71) 1 > (71) G > (71) 10 > (71) MyriaScreenII > (71) http://myriascreen.com/ > (71) C(=O)(NN)CCCCCCCCC(=O)NN > (71) octane-1,8-dicarbohydrazide > (71) 6 > (71) 3 > (71) 9 > (71) -2.24298119544983 > (71) -1.16251790523529 > (71) 2 > (71) 6 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 4.8000 -0.9700 0.0000 C 0 0 0 0 0 0 3.9600 -0.4900 0.0000 C 0 0 0 0 0 0 3.9600 0.4800 0.0000 C 0 0 0 0 0 0 3.0900 0.9800 0.0000 N 0 0 0 0 0 0 3.0900 -0.9800 0.0000 C 0 0 0 0 0 0 2.1400 -0.4900 0.0000 O 0 0 0 0 0 0 1.2900 -1.0200 0.0000 C 0 0 0 0 0 0 0.4000 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4600 -0.9900 0.0000 C 0 0 0 0 0 0 -1.3300 -0.5200 0.0000 C 0 0 0 0 0 0 -2.2000 -1.0200 0.0000 C 0 0 0 0 0 0 -3.0700 -0.5200 0.0000 C 0 0 0 0 0 0 -3.0700 0.4800 0.0000 C 0 0 0 0 0 0 -2.2000 0.9800 0.0000 C 0 0 0 0 0 0 -1.3300 0.4800 0.0000 C 0 0 0 0 0 0 -3.9300 0.9800 0.0000 N 0 0 0 0 0 0 -4.8000 0.4900 0.0000 O 0 0 0 0 0 0 -3.9300 1.9900 0.0000 O 0 0 0 0 0 0 1.2900 -1.9900 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 5 1 0 3 4 3 0 5 6 1 0 6 7 1 0 7 8 1 0 7 19 2 0 8 9 2 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 2 0 16 18 1 0 M CHG 2 16 1 18 -1 M END > (72) ST002076 > (72) C13H12N2O4 > (72) 260.249359130859 > (72) > (72) 1 > (72) H > (72) 10 > (72) MyriaScreenII > (72) http://myriascreen.com/ > (72) CC(C#N)COC(/C=C\c1ccc([N+]([O-])=O)cc1)=O > (72) 2-cyanopropyl (2E)-3-(4-nitrophenyl)prop-2-enoate > (72) 6 > (72) 4 > (72) 4 > (72) -3.80711364746094 > (72) 2.42620062828064 > (72) 4 > (72) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -4.7800 -1.7400 0.0000 C 0 0 0 0 0 0 -3.9200 -1.2300 0.0000 C 0 0 0 0 0 0 -3.9200 -0.2200 0.0000 C 0 0 0 0 0 0 -3.0400 0.2800 0.0000 C 0 0 0 0 0 0 -2.1900 -0.2200 0.0000 C 0 0 0 0 0 0 -2.1900 -1.2300 0.0000 C 0 0 0 0 0 0 -3.0400 -1.7200 0.0000 C 0 0 0 0 0 0 -1.3200 0.2800 0.0000 S 0 0 0 0 0 0 -0.8100 -0.5700 0.0000 O 0 0 0 0 0 0 -1.8200 1.1300 0.0000 O 0 0 0 0 0 0 -0.4500 0.7700 0.0000 N 0 0 0 0 0 0 0.4100 0.2700 0.0000 N 0 0 0 0 0 0 1.3000 0.7700 0.0000 C 0 0 0 0 0 0 2.2000 0.2700 0.0000 C 0 0 0 0 0 0 2.2000 -0.7400 0.0000 C 0 0 0 0 0 0 3.0700 -1.2000 0.0000 C 0 0 0 0 0 0 3.9400 -0.7400 0.0000 C 0 0 0 0 0 0 3.9400 0.2700 0.0000 C 0 0 0 0 0 0 3.0700 0.7700 0.0000 C 0 0 0 0 0 0 4.7800 -1.2700 0.0000 Cl 0 0 0 0 0 0 1.3000 1.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 21 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (73) ST002085 > (73) C14H13ClN2O3S > (73) 324.78759765625 > (73) > (73) 1 > (73) A > (73) 11 > (73) MyriaScreenII > (73) http://myriascreen.com/ > (73) Cc1ccc(S(NNC(c2ccc(cc2)Cl)=O)(=O)=O)cc1 > (73) (4-chlorophenyl)-N-{[(4-methylphenyl)sulfonyl]amino}carboxamide > (73) 5 > (73) 4 > (73) 1 > (73) -3.89420366287231 > (73) 2.53070449829102 > (73) 3 > (73) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 1.8000 0.5100 0.0000 C 0 0 0 0 0 0 2.7000 0.0300 0.0000 C 0 0 0 0 0 0 2.9900 -0.9500 0.0000 C 0 0 0 0 0 0 4.0000 -0.9500 0.0000 C 0 0 0 0 0 0 4.3000 0.0300 0.0000 C 0 0 0 0 0 0 3.5000 0.5700 0.0000 O 0 0 0 0 0 0 1.8000 1.4800 0.0000 O 0 0 0 0 0 0 0.9100 0.0200 0.0000 N 0 0 0 0 0 0 0.0500 0.5100 0.0000 N 0 0 0 0 0 0 -0.8600 0.0100 0.0000 C 0 0 0 0 0 0 -1.7000 0.5100 0.0000 C 0 0 0 0 0 0 -2.5600 0.0200 0.0000 C 0 0 0 0 0 0 -2.5700 -0.9900 0.0000 C 0 0 0 0 0 0 -3.4400 -1.4800 0.0000 C 0 0 0 0 0 0 -4.2900 -0.9600 0.0000 C 0 0 0 0 0 0 -4.3000 0.0300 0.0000 C 0 0 0 0 0 0 -3.4200 0.5200 0.0000 C 0 0 0 0 0 0 -0.8600 -0.9900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 5 6 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (74) ST002123 > (74) C13H12N2O3 > (74) 244.249954223633 > (74) > (74) 1 > (74) B > (74) 11 > (74) MyriaScreenII > (74) http://myriascreen.com/ > (74) C(c1occc1)(NNC(=O)Cc1ccccc1)=O > (74) N-(2-furylcarbonylamino)-2-phenylacetamide > (74) 5 > (74) 4 > (74) 3 > (74) -3.04613065719604 > (74) 0.657884895801544 > (74) 3 > (74) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.1200 -0.0400 0.0000 C 0 0 0 0 0 0 0.2100 -0.4500 0.0000 C 0 0 0 0 0 0 0.1000 -1.4400 0.0000 O 0 0 0 0 0 0 -0.6000 0.1400 0.0000 N 0 0 0 0 0 0 -1.5200 -0.2700 0.0000 C 0 0 0 0 0 0 -2.3300 0.3200 0.0000 C 0 0 0 0 0 0 -2.3300 1.3200 0.0000 C 0 0 0 0 0 0 -3.2700 1.6300 0.0000 C 0 0 0 0 0 0 -3.8600 0.8200 0.0000 C 0 0 0 0 0 0 -3.2700 0.0100 0.0000 O 0 0 0 0 0 0 1.9300 -0.6300 0.0000 C 0 0 0 0 0 0 2.8400 -0.2200 0.0000 C 0 0 0 0 0 0 2.9400 0.7700 0.0000 C 0 0 0 0 0 0 2.1400 1.3600 0.0000 C 0 0 0 0 0 0 1.2200 0.9500 0.0000 C 0 0 0 0 0 0 3.8600 1.1800 0.0000 Cl 0 0 0 0 0 0 1.9300 -1.6300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 15 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 2 0 11 17 1 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 M END > (75) ST002143 > (75) C12H9Cl2NO2 > (75) 270.114410400391 > (75) > (75) 1 > (75) C > (75) 11 > (75) MyriaScreenII > (75) http://myriascreen.com/ > (75) c1(C(NCc2occc2)=O)c(cc(cc1)Cl)Cl > (75) (2,4-dichlorophenyl)-N-(2-furylmethyl)carboxamide > (75) 3 > (75) 4 > (75) 3 > (75) -4.12847137451172 > (75) 3.75882148742676 > (75) 2 > (75) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.0900 -0.2300 0.0000 C 0 0 0 0 0 0 -0.8600 -0.5300 0.0000 C 0 0 0 0 0 0 -0.8600 -1.5300 0.0000 C 0 0 0 0 0 0 -1.7100 -2.0300 0.0000 C 0 0 0 0 0 0 -2.5900 -1.5300 0.0000 C 0 0 0 0 0 0 -2.5900 -0.5300 0.0000 C 0 0 0 0 0 0 -1.7100 -0.0400 0.0000 C 0 0 0 0 0 0 -3.4700 -0.0400 0.0000 O 0 0 0 0 0 0 -3.4700 0.9700 0.0000 C 0 0 0 0 0 0 -2.6100 1.4800 0.0000 C 0 0 0 0 0 0 -4.3500 1.4800 0.0000 O 0 0 0 0 0 0 0.0900 -1.8400 0.0000 O 0 0 0 0 0 0 0.6700 -1.0500 0.0000 C 0 0 0 0 0 0 0.4400 0.7300 0.0000 C 0 0 0 0 0 0 1.3900 0.9200 0.0000 C 0 0 0 0 0 0 1.7200 1.8400 0.0000 C 0 0 0 0 0 0 2.7100 2.0300 0.0000 C 0 0 0 0 0 0 3.3700 1.2600 0.0000 C 0 0 0 0 0 0 3.0400 0.3400 0.0000 C 0 0 0 0 0 0 2.0600 0.1500 0.0000 C 0 0 0 0 0 0 4.3500 1.4200 0.0000 Cl 0 0 0 0 0 0 -0.2400 1.4600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 12 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 12 13 1 0 14 15 1 0 14 22 2 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 M END > (76) ST002177 > (76) C17H11ClO4 > (76) 314.724639892578 > (76) > (76) 1 > (76) D > (76) 11 > (76) MyriaScreenII > (76) http://myriascreen.com/ > (76) c1(c2c(ccc(c2)OC(=O)C)oc1)C(c1ccc(cc1)Cl)=O > (76) 3-[(4-chlorophenyl)carbonyl]benzo[b]furan-5-yl acetate > (76) 4 > (76) 4 > (76) 3 > (76) -4.61408519744873 > (76) 4.08101654052734 > (76) 4 > (76) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.5800 0.3000 0.0000 C 0 0 0 0 0 0 -0.0100 1.1200 0.0000 C 0 0 0 0 0 0 -0.9600 0.8100 0.0000 C 0 0 0 0 0 0 -0.9600 -0.1800 0.0000 C 0 0 0 0 0 0 -1.8200 -0.6900 0.0000 C 0 0 0 0 0 0 -2.6800 -0.1800 0.0000 C 0 0 0 0 0 0 -2.6800 0.8100 0.0000 C 0 0 0 0 0 0 -1.8200 1.3200 0.0000 C 0 0 0 0 0 0 -3.5800 1.2700 0.0000 O 0 0 0 0 0 0 -3.5800 2.3000 0.0000 C 0 0 0 0 0 0 -0.0100 -0.4900 0.0000 O 0 0 0 0 0 0 0.3100 2.0700 0.0000 N 0 0 0 0 0 0 1.5800 0.3000 0.0000 C 0 0 0 0 0 0 2.0800 -0.5800 0.0000 C 0 0 0 0 0 0 3.0800 -0.5800 0.0000 C 0 0 0 0 0 0 3.5800 -1.4400 0.0000 C 0 0 0 0 0 0 3.0800 -2.3000 0.0000 C 0 0 0 0 0 0 2.0900 -2.3000 0.0000 C 0 0 0 0 0 0 1.5800 -1.4400 0.0000 C 0 0 0 0 0 0 2.0800 1.1600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 11 1 0 1 13 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 11 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 13 14 1 0 13 20 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (77) ST002196 > (77) C16H13NO3 > (77) 267.284149169922 > (77) > (77) 1 > (77) E > (77) 11 > (77) MyriaScreenII > (77) http://myriascreen.com/ > (77) c1(c(c2cc(OC)ccc2o1)N)C(=O)c1ccccc1 > (77) 3-amino-5-methoxybenzo[d]furan-2-yl phenyl ketone > (77) 4 > (77) 4 > (77) 2 > (77) -4.17345094680786 > (77) 3.46252679824829 > (77) 3 > (77) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.2500 -0.2000 0.0000 C 0 0 0 0 0 0 -1.2500 -0.2000 0.0000 C 0 0 0 0 0 0 -0.7600 -1.0700 0.0000 C 0 0 0 0 0 0 -1.7500 -1.0700 0.0000 Cl 0 0 0 0 0 0 -1.7500 0.6700 0.0000 Cl 0 0 0 0 0 0 0.4400 -0.9100 0.0000 C 0 0 0 0 0 0 0.4300 -1.8900 0.0000 O 0 0 0 0 0 0 1.2700 -2.4000 0.0000 C 0 0 0 0 0 0 1.3100 -0.4000 0.0000 O 0 0 0 0 0 0 0.2400 0.6700 0.0000 C 0 0 0 0 0 0 1.2400 0.6700 0.0000 C 0 0 0 0 0 0 1.7500 1.5400 0.0000 C 0 0 0 0 0 0 1.2400 2.4000 0.0000 C 0 0 0 0 0 0 0.2300 2.4000 0.0000 C 0 0 0 0 0 0 -0.2700 1.5200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 6 1 0 1 10 1 0 2 3 1 0 2 4 1 0 2 5 1 0 6 7 1 0 6 9 2 0 7 8 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (78) ST002399 > (78) C11H10Cl2O2 > (78) 245.104598999023 > (78) > (78) 1 > (78) F > (78) 11 > (78) MyriaScreenII > (78) http://myriascreen.com/ > (78) C1(C(C1)(C(=O)OC)c1ccccc1)(Cl)Cl > (78) methyl 2,2-dichloro-1-phenylcyclopropanecarboxylate > (78) 2 > (78) 4 > (78) 2 > (78) -4.10995388031006 > (78) 3.87311816215515 > (78) 2 > (78) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -1.7200 0.9500 0.0000 C 0 0 0 0 0 0 -1.7200 1.9600 0.0000 C 0 0 0 0 0 0 -0.8500 2.4600 0.0000 N 0 0 0 0 0 0 0.0200 1.9600 0.0000 C 0 0 0 0 0 0 0.8800 2.4600 0.0000 C 0 0 0 0 0 0 1.7500 2.0000 0.0000 C 0 0 0 0 0 0 2.6100 2.5200 0.0000 O 0 0 0 0 0 0 -2.5800 2.4900 0.0000 O 0 0 0 0 0 0 -2.6100 0.4500 0.0000 O 0 0 0 0 0 0 -0.8500 0.4500 0.0000 N 0 0 0 0 0 0 -0.8500 -0.5400 0.0000 C 0 0 0 0 0 0 -1.7200 -1.0300 0.0000 C 0 0 0 0 0 0 -1.7200 -2.0200 0.0000 C 0 0 0 0 0 0 -0.8500 -2.5200 0.0000 C 0 0 0 0 0 0 0.0200 -2.0200 0.0000 C 0 0 0 0 0 0 0.0200 -1.0300 0.0000 C 0 0 0 0 0 0 0.8800 -2.5200 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 2 8 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 M END > (79) ST002465 > (79) C11H13BrN2O3 > (79) 301.139892578125 > (79) > (79) 1 > (79) G > (79) 11 > (79) MyriaScreenII > (79) http://myriascreen.com/ > (79) C(C(=O)NCCCO)(Nc1cc(Br)ccc1)=O > (79) N-(3-bromophenyl)-N'-(3-hydroxypropyl)ethane-1,2-diamide > (79) 5 > (79) 4 > (79) 5 > (79) -3.16741752624512 > (79) 1.14262557029724 > (79) 3 > (79) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.6000 -1.2400 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2600 0.0000 O 0 0 0 0 0 0 -1.7400 0.2600 0.0000 N 0 0 0 0 0 0 -1.7400 1.2400 0.0000 C 0 0 0 0 0 0 -0.8800 1.7500 0.0000 C 0 0 0 0 0 0 -0.8800 2.7700 0.0000 C 0 0 0 0 0 0 0.0100 3.2500 0.0000 C 0 0 0 0 0 0 0.8700 2.7700 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 0.0100 1.2800 0.0000 N 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 O 0 0 0 0 0 0 -1.7400 -1.7500 0.0000 N 0 0 0 0 0 0 -0.8800 -1.2400 0.0000 C 0 0 0 0 0 0 0.0100 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2400 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -2.7400 0.0000 C 0 0 0 0 0 0 0.8700 -3.2500 0.0000 C 0 0 0 0 0 0 0.0100 -2.7400 0.0000 C 0 0 0 0 0 0 2.6000 -3.2500 0.0000 O 0 0 0 0 0 0 3.4600 -2.7700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 M END > (80) ST002468 > (80) C16H17N3O3 > (80) 299.329406738281 > (80) > (80) 1 > (80) H > (80) 11 > (80) MyriaScreenII > (80) http://myriascreen.com/ > (80) C(C(NCc1ncccc1)=O)(NCc1ccc(cc1)OC)=O > (80) N-[(4-methoxyphenyl)methyl]-N'-(2-pyridylmethyl)ethane-1,2-diamide > (80) 6 > (80) 4 > (80) 4 > (80) -3.59085202217102 > (80) 1.24565267562866 > (80) 3 > (80) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 N 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 O 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.7500 0.0000 N 0 0 0 0 0 0 3.9000 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 2.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 O 0 0 0 0 0 0 0.4300 -1.2500 0.0000 O 0 0 0 0 0 0 -1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 17 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (81) L116815 > (81) C16H13N3O3 > (81) 295.297637939453 > (81) > (81) 2 > (81) A > (81) 2 > (81) MyriaScreenII > (81) http://myriascreen.com/ > (81) c12c(n(c(c(c1O)C(Nc1cnccc1)=O)=O)C)cccc2 > (81) (4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))-N-(3-pyridyl)carboxamide > (81) 6 > (81) 4 > (81) 2 > (81) -3.77462077140808 > (81) 1.91317665576935 > (81) 3 > (81) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 N 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 17 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 18 19 1 0 19 20 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (82) L116831 > (82) C18H15N3O3 > (82) 321.335510253906 > (82) > (82) 2 > (82) B > (82) 2 > (82) MyriaScreenII > (82) http://myriascreen.com/ > (82) c12c(n(c(c(c1O)C(Nc1cnccc1)=O)=O)CC=C)cccc2 > (82) (4-hydroxy-2-oxo-1-prop-2-enyl(3-hydroquinolyl))-N-(3-pyridyl)carboxamide > (82) 6 > (82) 4 > (82) 4 > (82) -4.16652345657349 > (82) 2.7128312587738 > (82) 3 > (82) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 N 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 17 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 18 19 1 0 19 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (83) L116858 > (83) C18H17N3O3 > (83) 323.351409912109 > (83) > (83) 2 > (83) C > (83) 2 > (83) MyriaScreenII > (83) http://myriascreen.com/ > (83) c12c(n(c(c(c1O)C(Nc1cnccc1)=O)=O)CCC)cccc2 > (83) (4-hydroxy-2-oxo-1-propyl(3-hydroquinolyl))-N-(3-pyridyl)carboxamide > (83) 6 > (83) 4 > (83) 4 > (83) -4.23620128631592 > (83) 2.90690898895264 > (83) 3 > (83) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 N 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 17 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 18 19 1 0 19 20 1 0 20 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (84) L116866 > (84) C19H19N3O3 > (84) 337.378265380859 > (84) > (84) 2 > (84) D > (84) 2 > (84) MyriaScreenII > (84) http://myriascreen.com/ > (84) c12c(n(c(c(c1O)C(Nc1cnccc1)=O)=O)CCCC)cccc2 > (84) (1-butyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-(3-pyridyl)carboxamide > (84) 6 > (84) 4 > (84) 5 > (84) -4.46720457077026 > (84) 3.40398812294006 > (84) 3 > (84) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 N 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.2500 0.0000 O 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 N 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 N 0 0 0 0 0 0 3.9000 2.2500 0.0000 C 0 0 0 0 0 0 3.0300 2.7500 0.0000 C 0 0 0 0 0 0 2.1700 2.2500 0.0000 C 0 0 0 0 0 0 0.4300 2.2500 0.0000 O 0 0 0 0 0 0 0.4300 -0.7500 0.0000 O 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 17 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (85) L116882 > (85) C20H21N3O3 > (85) 351.405151367188 > (85) > (85) 2 > (85) E > (85) 2 > (85) MyriaScreenII > (85) http://myriascreen.com/ > (85) c12c(n(c(c(c1O)C(Nc1cnccc1)=O)=O)CCC(C)C)cccc2 > (85) [4-hydroxy-1-(3-methylbutyl)-2-oxo(3-hydroquinolyl)]-N-(3-pyridyl)carboxamide > (85) 6 > (85) 4 > (85) 5 > (85) -4.69820833206177 > (85) 3.90106844902039 > (85) 3 > (85) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -4.6700 -0.4900 0.0000 C 0 0 0 0 0 0 -4.6700 -1.4700 0.0000 C 0 0 0 0 0 0 -3.8200 -1.9600 0.0000 N 0 0 0 0 0 0 -2.9700 -1.4700 0.0000 C 0 0 0 0 0 0 -2.9700 -0.4900 0.0000 C 0 0 0 0 0 0 -3.8200 0.0000 0.0000 C 0 0 0 0 0 0 -3.8200 0.9800 0.0000 O 0 0 0 0 0 0 -2.1200 0.0000 0.0000 C 0 0 0 0 0 0 -1.2700 -0.4900 0.0000 N 0 0 0 0 0 0 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.9800 0.0000 C 0 0 0 0 0 0 0.4200 1.4700 0.0000 C 0 0 0 0 0 0 1.2700 0.9800 0.0000 C 0 0 0 0 0 0 1.2700 0.0000 0.0000 C 0 0 0 0 0 0 0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 2.1200 1.4700 0.0000 C 0 0 0 0 0 0 2.9700 0.9800 0.0000 S 0 0 0 0 0 0 3.8200 1.4700 0.0000 C 0 0 0 0 0 0 3.8200 2.4500 0.0000 C 0 0 0 0 0 0 2.1200 2.4500 0.0000 N 0 0 0 0 0 0 4.6700 2.9400 0.0000 C 0 0 0 0 0 0 5.5200 2.4500 0.0000 C 0 0 0 0 0 0 5.5200 1.4700 0.0000 C 0 0 0 0 0 0 4.6700 0.9800 0.0000 C 0 0 0 0 0 0 6.3700 0.9800 0.0000 C 0 0 0 0 0 0 -2.1200 0.9800 0.0000 O 0 0 0 0 0 0 -2.1200 -1.9600 0.0000 O 0 0 0 0 0 0 -3.8200 -2.9400 0.0000 C 0 0 0 0 0 0 -5.5200 -1.9600 0.0000 C 0 0 0 0 0 0 -6.3700 -1.4700 0.0000 C 0 0 0 0 0 0 -6.3700 -0.4900 0.0000 C 0 0 0 0 0 0 -5.5200 0.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 32 1 0 2 3 1 0 2 29 1 0 3 4 1 0 3 28 1 0 4 5 1 0 4 27 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 26 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 29 30 2 0 30 31 1 0 31 32 2 0 M END > (86) L116955 > (86) C25H19N3O3S > (86) 441.510284423828 > (86) > (86) 2 > (86) F > (86) 2 > (86) MyriaScreenII > (86) http://myriascreen.com/ > (86) c12c(n(c(c(c1O)C(Nc1ccc(cc1)c1sc3c(ccc(c3)C)n1)=O)=O)C)cccc2 > (86) (4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))-N-[4-(6-methylbenzothiazol-2-yl)ph enyl]carboxamide > (86) 6 > (86) 3 > (86) 2 > (86) -5.85016202926636 > (86) 6.22518444061279 > (86) 3 > (86) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 -4.6700 -0.2500 0.0000 C 0 0 0 0 0 0 -4.6700 -1.2300 0.0000 C 0 0 0 0 0 0 -3.8200 -1.7200 0.0000 N 0 0 0 0 0 0 -2.9700 -1.2300 0.0000 C 0 0 0 0 0 0 -2.9700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.8200 0.2500 0.0000 C 0 0 0 0 0 0 -3.8200 1.2300 0.0000 O 0 0 0 0 0 0 -2.1200 0.2500 0.0000 C 0 0 0 0 0 0 -1.2700 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 1.2300 0.0000 C 0 0 0 0 0 0 0.4200 1.7200 0.0000 C 0 0 0 0 0 0 1.2700 1.2300 0.0000 C 0 0 0 0 0 0 1.2700 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2500 0.0000 C 0 0 0 0 0 0 2.1200 1.7200 0.0000 C 0 0 0 0 0 0 2.9700 1.2300 0.0000 S 0 0 0 0 0 0 3.8200 1.7200 0.0000 C 0 0 0 0 0 0 3.8200 2.7000 0.0000 C 0 0 0 0 0 0 2.1200 2.7000 0.0000 N 0 0 0 0 0 0 4.6700 3.1900 0.0000 C 0 0 0 0 0 0 5.5200 2.7000 0.0000 C 0 0 0 0 0 0 5.5200 1.7200 0.0000 C 0 0 0 0 0 0 4.6700 1.2300 0.0000 C 0 0 0 0 0 0 6.3700 1.2300 0.0000 C 0 0 0 0 0 0 -2.1200 1.2300 0.0000 O 0 0 0 0 0 0 -2.1200 -1.7200 0.0000 O 0 0 0 0 0 0 -3.8200 -2.7000 0.0000 C 0 0 0 0 0 0 -2.9700 -3.1900 0.0000 C 0 0 0 0 0 0 -2.1200 -2.7000 0.0000 C 0 0 0 0 0 0 -5.5200 -1.7200 0.0000 C 0 0 0 0 0 0 -6.3700 -1.2300 0.0000 C 0 0 0 0 0 0 -6.3700 -0.2500 0.0000 C 0 0 0 0 0 0 -5.5200 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 34 1 0 2 3 1 0 2 31 1 0 3 4 1 0 3 28 1 0 4 5 1 0 4 27 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 26 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 28 29 1 0 29 30 2 0 31 32 2 0 32 33 1 0 33 34 2 0 M END > (87) L116971 > (87) C27H21N3O3S > (87) 467.548156738281 > (87) > (87) 2 > (87) G > (87) 2 > (87) MyriaScreenII > (87) http://myriascreen.com/ > (87) c12c(n(c(c(c1O)C(Nc1ccc(cc1)c1sc3c(ccc(c3)C)n1)=O)=O)CC=C)cccc2 > (87) (4-hydroxy-2-oxo-1-prop-2-enyl(3-hydroquinolyl))-N-[4-(6-methylbenzothiazol-2- yl)phenyl]carboxamide > (87) 6 > (87) 3 > (87) 4 > (87) -6.24206447601318 > (87) 7.02483797073364 > (87) 3 > (87) 2 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 0 0 0 0 0 0999 V2000 -4.6800 -0.2500 0.0000 C 0 0 0 0 0 0 -4.6800 -1.2300 0.0000 C 0 0 0 0 0 0 -3.8300 -1.7200 0.0000 N 0 0 0 0 0 0 -2.9800 -1.2300 0.0000 C 0 0 0 0 0 0 -2.9800 -0.2500 0.0000 C 0 0 0 0 0 0 -3.8300 0.2500 0.0000 C 0 0 0 0 0 0 -3.8300 1.2300 0.0000 O 0 0 0 0 0 0 -2.1200 0.2500 0.0000 C 0 0 0 0 0 0 -1.2800 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2300 0.0000 C 0 0 0 0 0 0 0.4200 1.7200 0.0000 C 0 0 0 0 0 0 1.2700 1.2300 0.0000 C 0 0 0 0 0 0 1.2700 0.2500 0.0000 C 0 0 0 0 0 0 0.4200 -0.2500 0.0000 C 0 0 0 0 0 0 2.1200 1.7200 0.0000 C 0 0 0 0 0 0 2.9800 1.2300 0.0000 S 0 0 0 0 0 0 3.8300 1.7200 0.0000 C 0 0 0 0 0 0 3.8300 2.7000 0.0000 C 0 0 0 0 0 0 2.1200 2.7000 0.0000 N 0 0 0 0 0 0 4.6800 3.1900 0.0000 C 0 0 0 0 0 0 5.5300 2.7000 0.0000 C 0 0 0 0 0 0 5.5300 1.7200 0.0000 C 0 0 0 0 0 0 4.6800 1.2300 0.0000 C 0 0 0 0 0 0 6.3800 1.2300 0.0000 C 0 0 0 0 0 0 -2.1200 1.2300 0.0000 O 0 0 0 0 0 0 -2.1200 -1.7200 0.0000 O 0 0 0 0 0 0 -3.8300 -2.7000 0.0000 C 0 0 0 0 0 0 -2.9800 -3.1900 0.0000 C 0 0 0 0 0 0 -2.1200 -2.7000 0.0000 C 0 0 0 0 0 0 -1.2700 -3.1900 0.0000 C 0 0 0 0 0 0 -5.5300 -1.7200 0.0000 C 0 0 0 0 0 0 -6.3800 -1.2300 0.0000 C 0 0 0 0 0 0 -6.3800 -0.2500 0.0000 C 0 0 0 0 0 0 -5.5300 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 35 1 0 2 3 1 0 2 32 1 0 3 4 1 0 3 28 1 0 4 5 1 0 4 27 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 26 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 28 29 1 0 29 30 1 0 30 31 1 0 32 33 2 0 33 34 1 0 34 35 2 0 M END > (88) L117005 > (88) C28H25N3O3S > (88) 483.590911865234 > (88) > (88) 2 > (88) H > (88) 2 > (88) MyriaScreenII > (88) http://myriascreen.com/ > (88) c12c(n(c(c(c1O)C(Nc1ccc(cc1)c1sc3c(ccc(c3)C)n1)=O)=O)CCCC)cccc2 > (88) (1-butyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-[4-(6-methylbenzothiazol-2-yl)phe nyl]carboxamide > (88) 6 > (88) 3 > (88) 5 > (88) -6.54274463653564 > (88) 7.71599340438843 > (88) 3 > (88) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -3.3800 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3800 -1.2200 0.0000 C 0 0 0 0 0 0 -2.5300 -1.7100 0.0000 N 0 0 0 0 0 0 -1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 1.2200 0.0000 O 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 1.6900 -0.2400 0.0000 S 0 0 0 0 0 0 2.5300 0.2400 0.0000 C 0 0 0 0 0 0 2.5300 1.2200 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 N 0 0 0 0 0 0 3.3800 1.7100 0.0000 C 0 0 0 0 0 0 4.2200 1.2200 0.0000 C 0 0 0 0 0 0 4.2200 0.2400 0.0000 C 0 0 0 0 0 0 3.3800 -0.2400 0.0000 C 0 0 0 0 0 0 5.0600 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 1.2200 0.0000 O 0 0 0 0 0 0 -0.8400 -1.7100 0.0000 O 0 0 0 0 0 0 -4.2200 -1.7100 0.0000 C 0 0 0 0 0 0 -5.0600 -1.2200 0.0000 C 0 0 0 0 0 0 -5.0600 -0.2400 0.0000 C 0 0 0 0 0 0 -4.2200 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 1 0 4 21 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (89) L117064 > (89) C18H13N3O3S > (89) 351.385650634766 > (89) > (89) 2 > (89) A > (89) 3 > (89) MyriaScreenII > (89) http://myriascreen.com/ > (89) c12c([nH]c(c(c1O)C(Nc1sc3c(ccc(c3)C)n1)=O)=O)cccc2 > (89) (4-hydroxy-2-oxo(3-hydroquinolyl))-N-(6-methylbenzothiazol-2-yl)carboxamide > (89) 6 > (89) 4 > (89) 2 > (89) -4.43698167800903 > (89) 3.50752878189087 > (89) 3 > (89) 3 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -3.3900 0.4900 0.0000 C 0 0 0 0 0 0 -3.3900 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 -0.9800 0.0000 N 0 0 0 0 0 0 -1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 0.9800 0.0000 C 0 0 0 0 0 0 -2.5400 1.9600 0.0000 O 0 0 0 0 0 0 -0.8500 0.9800 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 N 0 0 0 0 0 0 0.8500 0.9800 0.0000 C 0 0 0 0 0 0 1.6900 0.4900 0.0000 S 0 0 0 0 0 0 2.5400 0.9800 0.0000 C 0 0 0 0 0 0 2.5400 1.9600 0.0000 C 0 0 0 0 0 0 0.8500 1.9600 0.0000 N 0 0 0 0 0 0 3.3900 2.4500 0.0000 C 0 0 0 0 0 0 4.2400 1.9600 0.0000 C 0 0 0 0 0 0 4.2400 0.9800 0.0000 C 0 0 0 0 0 0 3.3900 0.4900 0.0000 C 0 0 0 0 0 0 5.0800 0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 1.9600 0.0000 O 0 0 0 0 0 0 -0.8500 -0.9800 0.0000 O 0 0 0 0 0 0 -2.5400 -1.9600 0.0000 C 0 0 0 0 0 0 -1.6900 -2.4500 0.0000 C 0 0 0 0 0 0 -0.8500 -1.9600 0.0000 C 0 0 0 0 0 0 0.0000 -2.4500 0.0000 C 0 0 0 0 0 0 0.8500 -1.9600 0.0000 C 0 0 0 0 0 0 -4.2400 -0.9800 0.0000 C 0 0 0 0 0 0 -5.0800 -0.4900 0.0000 C 0 0 0 0 0 0 -5.0800 0.4900 0.0000 C 0 0 0 0 0 0 -4.2400 0.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 30 1 0 2 3 1 0 2 27 1 0 3 4 1 0 3 22 1 0 4 5 1 0 4 21 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (90) L117110 > (90) C23H23N3O3S > (90) 421.520050048828 > (90) > (90) 2 > (90) B > (90) 3 > (90) MyriaScreenII > (90) http://myriascreen.com/ > (90) c12c(n(c(c(c1O)C(Nc1sc3c(ccc(c3)C)n1)=O)=O)CCCCC)cccc2 > (90) (4-hydroxy-2-oxo-1-pentyl(3-hydroquinolyl))-N-(6-methylbenzothiazol-2-yl)carbo xamide > (90) 6 > (90) 4 > (90) 6 > (90) -5.70429944992065 > (90) 5.95032691955566 > (90) 3 > (90) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -3.3900 0.7300 0.0000 C 0 0 0 0 0 0 -3.3900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5400 -0.7300 0.0000 N 0 0 0 0 0 0 -1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 0.7300 0.0000 C 0 0 0 0 0 0 -2.5400 1.2200 0.0000 C 0 0 0 0 0 0 -2.5400 2.2000 0.0000 O 0 0 0 0 0 0 -0.8500 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 0.7300 0.0000 N 0 0 0 0 0 0 0.8500 1.2200 0.0000 C 0 0 0 0 0 0 1.6900 0.7300 0.0000 S 0 0 0 0 0 0 2.5400 1.2200 0.0000 C 0 0 0 0 0 0 2.5400 2.2000 0.0000 C 0 0 0 0 0 0 0.8500 2.2000 0.0000 N 0 0 0 0 0 0 3.3900 2.6900 0.0000 C 0 0 0 0 0 0 4.2400 2.2000 0.0000 C 0 0 0 0 0 0 4.2400 1.2200 0.0000 C 0 0 0 0 0 0 3.3900 0.7300 0.0000 C 0 0 0 0 0 0 5.0800 0.7300 0.0000 C 0 0 0 0 0 0 -0.8500 2.2000 0.0000 O 0 0 0 0 0 0 -0.8500 -0.7300 0.0000 O 0 0 0 0 0 0 -2.5400 -1.7100 0.0000 C 0 0 0 0 0 0 -1.6900 -2.2000 0.0000 C 0 0 0 0 0 0 -0.8500 -1.7100 0.0000 C 0 0 0 0 0 0 0.0000 -2.2000 0.0000 C 0 0 0 0 0 0 -0.8500 -2.6900 0.0000 C 0 0 0 0 0 0 -4.2400 -0.7300 0.0000 C 0 0 0 0 0 0 -5.0800 -0.2400 0.0000 C 0 0 0 0 0 0 -5.0800 0.7300 0.0000 C 0 0 0 0 0 0 -4.2400 1.2200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 30 1 0 2 3 1 0 2 27 1 0 3 4 1 0 3 22 1 0 4 5 1 0 4 21 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (91) L117129 > (91) C23H23N3O3S > (91) 421.520050048828 > (91) > (91) 2 > (91) C > (91) 3 > (91) MyriaScreenII > (91) http://myriascreen.com/ > (91) c12c(n(c(c(c1O)C(Nc1sc3c(ccc(c3)C)n1)=O)=O)CCC(C)C)cccc2 > (91) [4-hydroxy-1-(3-methylbutyl)-2-oxo(3-hydroquinolyl)]-N-(6-methylbenzothiazol-2 -yl)carboxamide > (91) 6 > (91) 4 > (91) 5 > (91) -5.70427989959717 > (91) 5.95030736923218 > (91) 3 > (91) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -3.3900 0.4900 0.0000 C 0 0 0 0 0 0 -3.3900 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 -0.9800 0.0000 N 0 0 0 0 0 0 -1.7000 -0.4900 0.0000 C 0 0 0 0 0 0 -1.7000 0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 0.9800 0.0000 C 0 0 0 0 0 0 -2.5400 1.9600 0.0000 O 0 0 0 0 0 0 -0.8500 0.9800 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 N 0 0 0 0 0 0 0.8500 0.9800 0.0000 C 0 0 0 0 0 0 1.7000 0.4900 0.0000 S 0 0 0 0 0 0 2.5400 0.9800 0.0000 C 0 0 0 0 0 0 2.5400 1.9600 0.0000 C 0 0 0 0 0 0 0.8500 1.9600 0.0000 N 0 0 0 0 0 0 3.3900 2.4500 0.0000 C 0 0 0 0 0 0 4.2400 1.9600 0.0000 C 0 0 0 0 0 0 4.2400 0.9800 0.0000 C 0 0 0 0 0 0 3.3900 0.4900 0.0000 C 0 0 0 0 0 0 5.0900 0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 1.9600 0.0000 O 0 0 0 0 0 0 -0.8500 -0.9800 0.0000 O 0 0 0 0 0 0 -2.5400 -1.9600 0.0000 C 0 0 0 0 0 0 -1.7000 -2.4500 0.0000 C 0 0 0 0 0 0 -0.8500 -1.9600 0.0000 C 0 0 0 0 0 0 0.0000 -2.4500 0.0000 C 0 0 0 0 0 0 0.8500 -1.9600 0.0000 C 0 0 0 0 0 0 1.7000 -2.4500 0.0000 C 0 0 0 0 0 0 -4.2400 -0.9800 0.0000 C 0 0 0 0 0 0 -5.0900 -0.4900 0.0000 C 0 0 0 0 0 0 -5.0900 0.4900 0.0000 C 0 0 0 0 0 0 -4.2400 0.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 31 1 0 2 3 1 0 2 28 1 0 3 4 1 0 3 22 1 0 4 5 1 0 4 21 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 28 29 2 0 29 30 1 0 30 31 2 0 M END > (92) L117137 > (92) C24H25N3O3S > (92) 435.546905517578 > (92) > (92) 2 > (92) D > (92) 3 > (92) MyriaScreenII > (92) http://myriascreen.com/ > (92) c12c(n(c(c(c1O)C(Nc1sc3c(ccc(c3)C)n1)=O)=O)CCCCCC)cccc2 > (92) (1-hexyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-(6-methylbenzothiazol-2-yl)carbox amide > (92) 6 > (92) 3 > (92) 7 > (92) -5.93532705307007 > (92) 6.44743013381958 > (92) 3 > (92) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -3.3800 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3800 -1.2200 0.0000 C 0 0 0 0 0 0 -2.5300 -1.7100 0.0000 N 0 0 0 0 0 0 -1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 1.2200 0.0000 O 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 1.6900 -0.2400 0.0000 S 0 0 0 0 0 0 2.5300 0.2400 0.0000 C 0 0 0 0 0 0 2.5300 1.2200 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 N 0 0 0 0 0 0 3.3800 1.7100 0.0000 C 0 0 0 0 0 0 4.2200 1.2200 0.0000 C 0 0 0 0 0 0 4.2200 0.2400 0.0000 C 0 0 0 0 0 0 3.3800 -0.2400 0.0000 C 0 0 0 0 0 0 5.0600 -0.2400 0.0000 F 0 0 0 0 0 0 -0.8400 1.2200 0.0000 O 0 0 0 0 0 0 -0.8400 -1.7100 0.0000 O 0 0 0 0 0 0 -4.2200 -1.7100 0.0000 C 0 0 0 0 0 0 -5.0600 -1.2200 0.0000 C 0 0 0 0 0 0 -5.0600 -0.2400 0.0000 C 0 0 0 0 0 0 -4.2200 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 1 0 4 21 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (93) L117161 > (93) C17H10FN3O3S > (93) 355.349212646484 > (93) > (93) 2 > (93) E > (93) 3 > (93) MyriaScreenII > (93) http://myriascreen.com/ > (93) c12c([nH]c(c(c1O)C(Nc1sc3c(ccc(c3)F)n1)=O)=O)cccc2 > (93) N-(6-fluorobenzothiazol-2-yl)(4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide > (93) 6 > (93) 4 > (93) 2 > (93) -4.20159721374512 > (93) 2.9463803768158 > (93) 3 > (93) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -3.3800 0.2400 0.0000 C 0 0 0 0 0 0 -3.3800 -0.7300 0.0000 C 0 0 0 0 0 0 -2.5300 -1.2200 0.0000 N 0 0 0 0 0 0 -1.6900 -0.7300 0.0000 C 0 0 0 0 0 0 -1.6900 0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 0.7300 0.0000 C 0 0 0 0 0 0 -2.5300 1.7100 0.0000 O 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 0.8400 0.7300 0.0000 C 0 0 0 0 0 0 1.6900 0.2400 0.0000 S 0 0 0 0 0 0 2.5300 0.7300 0.0000 C 0 0 0 0 0 0 2.5300 1.7100 0.0000 C 0 0 0 0 0 0 0.8400 1.7100 0.0000 N 0 0 0 0 0 0 3.3800 2.1900 0.0000 C 0 0 0 0 0 0 4.2200 1.7100 0.0000 C 0 0 0 0 0 0 4.2200 0.7300 0.0000 C 0 0 0 0 0 0 3.3800 0.2400 0.0000 C 0 0 0 0 0 0 5.0700 0.2400 0.0000 F 0 0 0 0 0 0 -0.8400 1.7100 0.0000 O 0 0 0 0 0 0 -0.8400 -1.2200 0.0000 O 0 0 0 0 0 0 -2.5300 -2.1900 0.0000 C 0 0 0 0 0 0 -4.2200 -1.2200 0.0000 C 0 0 0 0 0 0 -5.0700 -0.7300 0.0000 C 0 0 0 0 0 0 -5.0700 0.2400 0.0000 C 0 0 0 0 0 0 -4.2200 0.7300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 22 1 0 4 5 1 0 4 21 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (94) L117188 > (94) C18H12FN3O3S > (94) 369.376098632813 > (94) > (94) 2 > (94) F > (94) 3 > (94) MyriaScreenII > (94) http://myriascreen.com/ > (94) c12c(n(c(c(c1O)C(Nc1sc3c(ccc(c3)F)n1)=O)=O)C)cccc2 > (94) N-(6-fluorobenzothiazol-2-yl)(4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))carbox amide > (94) 6 > (94) 4 > (94) 2 > (94) -4.54531240463257 > (94) 3.40127372741699 > (94) 3 > (94) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -3.3800 0.4900 0.0000 C 0 0 0 0 0 0 -3.3800 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 -0.9800 0.0000 N 0 0 0 0 0 0 -1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 0.9800 0.0000 C 0 0 0 0 0 0 -2.5400 1.9500 0.0000 O 0 0 0 0 0 0 -0.8500 0.9800 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 N 0 0 0 0 0 0 0.8500 0.9800 0.0000 C 0 0 0 0 0 0 1.6900 0.4900 0.0000 S 0 0 0 0 0 0 2.5400 0.9800 0.0000 C 0 0 0 0 0 0 2.5400 1.9500 0.0000 C 0 0 0 0 0 0 0.8500 1.9500 0.0000 N 0 0 0 0 0 0 3.3800 2.4400 0.0000 C 0 0 0 0 0 0 4.2300 1.9500 0.0000 C 0 0 0 0 0 0 4.2300 0.9800 0.0000 C 0 0 0 0 0 0 3.3800 0.4900 0.0000 C 0 0 0 0 0 0 5.0800 0.4900 0.0000 F 0 0 0 0 0 0 -0.8500 1.9500 0.0000 O 0 0 0 0 0 0 -0.8500 -0.9800 0.0000 O 0 0 0 0 0 0 -2.5400 -1.9500 0.0000 C 0 0 0 0 0 0 -1.6900 -2.4400 0.0000 C 0 0 0 0 0 0 -0.8500 -1.9500 0.0000 C 0 0 0 0 0 0 -4.2300 -0.9800 0.0000 C 0 0 0 0 0 0 -5.0800 -0.4900 0.0000 C 0 0 0 0 0 0 -5.0800 0.4900 0.0000 C 0 0 0 0 0 0 -4.2300 0.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 22 1 0 4 5 1 0 4 21 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 22 23 1 0 23 24 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (95) L117196 > (95) C20H16FN3O3S > (95) 397.429870605469 > (95) > (95) 2 > (95) G > (95) 3 > (95) MyriaScreenII > (95) http://myriascreen.com/ > (95) c12c(n(c(c(c1O)C(Nc1sc3c(ccc(c3)F)n1)=O)=O)CCC)cccc2 > (95) N-(6-fluorobenzothiazol-2-yl)(4-hydroxy-2-oxo-1-propyl(3-hydroquinolyl))carbox amide > (95) 6 > (95) 4 > (95) 4 > (95) -5.00689077377319 > (95) 4.39500331878662 > (95) 3 > (95) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -3.3900 0.4900 0.0000 C 0 0 0 0 0 0 -3.3900 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 -0.9800 0.0000 N 0 0 0 0 0 0 -1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 0.9800 0.0000 C 0 0 0 0 0 0 -2.5400 1.9600 0.0000 O 0 0 0 0 0 0 -0.8500 0.9800 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 N 0 0 0 0 0 0 0.8500 0.9800 0.0000 C 0 0 0 0 0 0 1.6900 0.4900 0.0000 S 0 0 0 0 0 0 2.5400 0.9800 0.0000 C 0 0 0 0 0 0 2.5400 1.9600 0.0000 C 0 0 0 0 0 0 0.8500 1.9600 0.0000 N 0 0 0 0 0 0 3.3900 2.4400 0.0000 C 0 0 0 0 0 0 4.2300 1.9600 0.0000 C 0 0 0 0 0 0 4.2300 0.9800 0.0000 C 0 0 0 0 0 0 3.3900 0.4900 0.0000 C 0 0 0 0 0 0 5.0800 0.4900 0.0000 F 0 0 0 0 0 0 -0.8500 1.9600 0.0000 O 0 0 0 0 0 0 -0.8500 -0.9800 0.0000 O 0 0 0 0 0 0 -2.5400 -1.9600 0.0000 C 0 0 0 0 0 0 -1.6900 -2.4400 0.0000 C 0 0 0 0 0 0 -0.8500 -1.9600 0.0000 C 0 0 0 0 0 0 0.0000 -2.4400 0.0000 C 0 0 0 0 0 0 -4.2300 -0.9800 0.0000 C 0 0 0 0 0 0 -5.0800 -0.4900 0.0000 C 0 0 0 0 0 0 -5.0800 0.4900 0.0000 C 0 0 0 0 0 0 -4.2300 0.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 29 1 0 2 3 1 0 2 26 1 0 3 4 1 0 3 22 1 0 4 5 1 0 4 21 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 22 23 1 0 23 24 1 0 24 25 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (96) L117218 > (96) C21H18FN3O3S > (96) 411.456756591797 > (96) > (96) 2 > (96) H > (96) 3 > (96) MyriaScreenII > (96) http://myriascreen.com/ > (96) c12c(n(c(c(c1O)C(Nc1sc3c(ccc(c3)F)n1)=O)=O)CCCC)cccc2 > (96) (1-butyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-(6-fluorobenzothiazol-2-yl)carbox amide > (96) 6 > (96) 4 > (96) 5 > (96) -5.23789310455322 > (96) 4.89208078384399 > (96) 3 > (96) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -3.3900 0.4900 0.0000 C 0 0 0 0 0 0 -3.3900 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 -0.9800 0.0000 N 0 0 0 0 0 0 -1.7000 -0.4900 0.0000 C 0 0 0 0 0 0 -1.7000 0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 0.9800 0.0000 C 0 0 0 0 0 0 -2.5400 1.9600 0.0000 O 0 0 0 0 0 0 -0.8500 0.9800 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 N 0 0 0 0 0 0 0.8500 0.9800 0.0000 C 0 0 0 0 0 0 1.7000 0.4900 0.0000 S 0 0 0 0 0 0 2.5400 0.9800 0.0000 C 0 0 0 0 0 0 2.5400 1.9600 0.0000 C 0 0 0 0 0 0 0.8500 1.9600 0.0000 N 0 0 0 0 0 0 3.3900 2.4500 0.0000 C 0 0 0 0 0 0 4.2400 1.9600 0.0000 C 0 0 0 0 0 0 4.2400 0.9800 0.0000 C 0 0 0 0 0 0 3.3900 0.4900 0.0000 C 0 0 0 0 0 0 5.0900 0.4900 0.0000 F 0 0 0 0 0 0 -0.8500 1.9600 0.0000 O 0 0 0 0 0 0 -0.8500 -0.9800 0.0000 O 0 0 0 0 0 0 -2.5400 -1.9600 0.0000 C 0 0 0 0 0 0 -1.7000 -2.4500 0.0000 C 0 0 0 0 0 0 -0.8500 -1.9600 0.0000 C 0 0 0 0 0 0 0.0000 -2.4500 0.0000 C 0 0 0 0 0 0 0.8500 -1.9600 0.0000 C 0 0 0 0 0 0 1.7000 -2.4500 0.0000 C 0 0 0 0 0 0 -4.2400 -0.9800 0.0000 C 0 0 0 0 0 0 -5.0900 -0.4900 0.0000 C 0 0 0 0 0 0 -5.0900 0.4900 0.0000 C 0 0 0 0 0 0 -4.2400 0.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 31 1 0 2 3 1 0 2 28 1 0 3 4 1 0 3 22 1 0 4 5 1 0 4 21 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 28 29 2 0 29 30 1 0 30 31 2 0 M END > (97) L117250 > (97) C23H22FN3O3S > (97) 439.510498046875 > (97) > (97) 2 > (97) A > (97) 4 > (97) MyriaScreenII > (97) http://myriascreen.com/ > (97) c12c(n(c(c(c1O)C(Nc1sc3c(ccc(c3)F)n1)=O)=O)CCCCCC)cccc2 > (97) N-(6-fluorobenzothiazol-2-yl)(1-hexyl-4-hydroxy-2-oxo(3-hydroquinolyl))carboxa mide > (97) 6 > (97) 4 > (97) 7 > (97) -5.69994306564331 > (97) 5.88628196716309 > (97) 3 > (97) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 20 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (98) L117315 > (98) C20H20N2O3 > (98) 336.390472412109 > (98) > (98) 2 > (98) B > (98) 4 > (98) MyriaScreenII > (98) http://myriascreen.com/ > (98) c12c(n(c(c(c1O)C(Nc1c(cccc1C)C)=O)=O)CC)cccc2 > (98) N-(2,6-dimethylphenyl)(1-ethyl-4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide > (98) 5 > (98) 4 > (98) 3 > (98) -4.94264268875122 > (98) 4.9377555847168 > (98) 3 > (98) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 20 21 1 0 21 22 2 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (99) L117323 > (99) C21H20N2O3 > (99) 348.401489257813 > (99) > (99) 2 > (99) C > (99) 4 > (99) MyriaScreenII > (99) http://myriascreen.com/ > (99) c12c(n(c(c(c1O)C(Nc1c(cccc1C)C)=O)=O)CC=C)cccc2 > (99) N-(2,6-dimethylphenyl)(4-hydroxy-2-oxo-1-prop-2-enyl(3-hydroquinolyl))carboxam ide > (99) 5 > (99) 4 > (99) 4 > (99) -5.10390043258667 > (99) 5.24068927764893 > (99) 3 > (99) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.7500 0.0000 C 0 0 0 0 0 0 -2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 N 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.2500 0.0000 O 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 N 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 3.9000 2.2500 0.0000 C 0 0 0 0 0 0 3.0300 2.7500 0.0000 C 0 0 0 0 0 0 2.1600 2.2500 0.0000 C 0 0 0 0 0 0 1.3000 2.7500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 2.2500 0.0000 O 0 0 0 0 0 0 0.4300 -0.7500 0.0000 O 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (100) L117358 > (100) C23H26N2O3 > (100) 378.471130371094 > (100) > (100) 2 > (100) D > (100) 4 > (100) MyriaScreenII > (100) http://myriascreen.com/ > (100) c12c(n(c(c(c1O)C(Nc1c(cccc1C)C)=O)=O)CCC(C)C)cccc2 > (100) N-(2,6-dimethylphenyl)[4-hydroxy-1-(3-methylbutyl)-2-oxo(3-hydroquinolyl)]carb oxamide > (100) 5 > (100) 3 > (100) 5 > (100) -5.63558530807495 > (100) 6.42892646789551 > (100) 3 > (100) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 2.1600 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 29 1 0 2 3 1 0 2 26 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (101) L117374 > (101) C24H28N2O3 > (101) 392.497985839844 > (101) > (101) 2 > (101) E > (101) 4 > (101) MyriaScreenII > (101) http://myriascreen.com/ > (101) c12c(n(c(c(c1O)C(Nc1c(cccc1C)C)=O)=O)CCCCCC)cccc2 > (101) N-(2,6-dimethylphenyl)(1-hexyl-4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide > (101) 5 > (101) 3 > (101) 7 > (101) -5.86663293838501 > (101) 6.92604923248291 > (101) 3 > (101) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 N 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1600 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 N 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 4.7600 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 C 0 0 0 0 0 0 -4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.7600 0.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 15 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (102) L117404 > (102) C14H17N3O3 > (102) 275.307403564453 > (102) > (102) 2 > (102) F > (102) 4 > (102) MyriaScreenII > (102) http://myriascreen.com/ > (102) c12c([nH]c(c(c1O)C(NCCNCC)=O)=O)cccc2 > (102) N-[2-(ethylamino)ethyl](4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide > (102) 6 > (102) 4 > (102) 6 > (102) -3.32297539710999 > (102) 1.22334516048431 > (102) 3 > (102) 4 $$$$ 12131116032D http://www.chemnavigator.com 24 24 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 N 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 2.2500 0.0000 O 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 N 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 2.1600 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 N 0 0 0 0 0 0 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 4.7600 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 2.2500 0.0000 O 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 O 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 -4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 1.2500 0.0000 C 0 0 0 0 0 0 1.5400 -0.3700 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 16 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 15 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 17 18 1 0 18 19 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (103) L117420 > (103) C17H22ClN3O3 > (103) 351.832794189453 > (103) > (103) 2 > (103) G > (103) 4 > (103) MyriaScreenII > (103) http://myriascreen.com/ > (103) c12c(n(c(c(c1O)C(NCCNCC)=O)=O)CC=C)cccc2.Cl > (103) N-[2-(ethylamino)ethyl](4-hydroxy-2-oxo-1-prop-2-enyl(3-hydroquinolyl))carboxa mide, chloride > (103) 6 > (103) 4 > (103) 8 > (103) -4.3922233581543 > (103) 3.20331430435181 > (103) 3 > (103) 3 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -3.3900 0.4900 0.0000 C 0 0 0 0 0 0 -3.3900 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 -0.9800 0.0000 N 0 0 0 0 0 0 -1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 0.9800 0.0000 C 0 0 0 0 0 0 -2.5400 1.9600 0.0000 O 0 0 0 0 0 0 -0.8500 0.9800 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 N 0 0 0 0 0 0 0.8500 0.9800 0.0000 C 0 0 0 0 0 0 1.6900 0.4900 0.0000 S 0 0 0 0 0 0 2.5400 0.9800 0.0000 C 0 0 0 0 0 0 2.5400 1.9600 0.0000 C 0 0 0 0 0 0 0.8500 1.9600 0.0000 N 0 0 0 0 0 0 3.3900 2.4400 0.0000 C 0 0 0 0 0 0 4.2300 1.9600 0.0000 C 0 0 0 0 0 0 4.2300 0.9800 0.0000 C 0 0 0 0 0 0 3.3900 0.4900 0.0000 C 0 0 0 0 0 0 5.0800 0.4900 0.0000 Cl 0 0 0 0 0 0 -0.8500 1.9600 0.0000 O 0 0 0 0 0 0 -0.8500 -0.9800 0.0000 O 0 0 0 0 0 0 -2.5400 -1.9600 0.0000 C 0 0 0 0 0 0 -1.6900 -2.4400 0.0000 C 0 0 0 0 0 0 -0.8500 -1.9600 0.0000 C 0 0 0 0 0 0 0.0000 -2.4400 0.0000 C 0 0 0 0 0 0 -4.2300 -0.9800 0.0000 C 0 0 0 0 0 0 -5.0800 -0.4900 0.0000 C 0 0 0 0 0 0 -5.0800 0.4900 0.0000 C 0 0 0 0 0 0 -4.2300 0.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 29 1 0 2 3 1 0 2 26 1 0 3 4 1 0 3 22 1 0 4 5 1 0 4 21 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 22 23 1 0 23 24 1 0 24 25 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (104) L117447 > (104) C21H18ClN3O3S > (104) 427.911041259766 > (104) > (104) 2 > (104) H > (104) 4 > (104) MyriaScreenII > (104) http://myriascreen.com/ > (104) c12c(n(c(c(c1O)C(Nc1sc3c(ccc(c3)Cl)n1)=O)=O)CCCC)cccc2 > (104) (1-butyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-(6-chlorobenzothiazol-2-yl)carbox amide > (104) 6 > (104) 4 > (104) 5 > (104) -5.47232961654663 > (104) 5.44661998748779 > (104) 3 > (104) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -3.3900 0.4900 0.0000 C 0 0 0 0 0 0 -3.3900 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 -0.9800 0.0000 N 0 0 0 0 0 0 -1.7000 -0.4900 0.0000 C 0 0 0 0 0 0 -1.7000 0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 0.9800 0.0000 C 0 0 0 0 0 0 -2.5400 1.9600 0.0000 O 0 0 0 0 0 0 -0.8500 0.9800 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 N 0 0 0 0 0 0 0.8500 0.9800 0.0000 C 0 0 0 0 0 0 1.7000 0.4900 0.0000 S 0 0 0 0 0 0 2.5400 0.9800 0.0000 C 0 0 0 0 0 0 2.5400 1.9600 0.0000 C 0 0 0 0 0 0 0.8500 1.9600 0.0000 N 0 0 0 0 0 0 3.3900 2.4500 0.0000 C 0 0 0 0 0 0 4.2400 1.9600 0.0000 C 0 0 0 0 0 0 4.2400 0.9800 0.0000 C 0 0 0 0 0 0 3.3900 0.4900 0.0000 C 0 0 0 0 0 0 5.0900 0.4900 0.0000 Cl 0 0 0 0 0 0 -0.8500 1.9600 0.0000 O 0 0 0 0 0 0 -0.8500 -0.9800 0.0000 O 0 0 0 0 0 0 -2.5400 -1.9600 0.0000 C 0 0 0 0 0 0 -1.7000 -2.4500 0.0000 C 0 0 0 0 0 0 -0.8500 -1.9600 0.0000 C 0 0 0 0 0 0 0.0000 -2.4500 0.0000 C 0 0 0 0 0 0 0.8500 -1.9600 0.0000 C 0 0 0 0 0 0 1.7000 -2.4500 0.0000 C 0 0 0 0 0 0 -4.2400 -0.9800 0.0000 C 0 0 0 0 0 0 -5.0900 -0.4900 0.0000 C 0 0 0 0 0 0 -5.0900 0.4900 0.0000 C 0 0 0 0 0 0 -4.2400 0.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 31 1 0 2 3 1 0 2 28 1 0 3 4 1 0 3 22 1 0 4 5 1 0 4 21 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 28 29 2 0 29 30 1 0 30 31 2 0 M END > (105) L117463 > (105) C23H22ClN3O3S > (105) 455.964813232422 > (105) > (105) 2 > (105) A > (105) 5 > (105) MyriaScreenII > (105) http://myriascreen.com/ > (105) c12c(n(c(c(c1O)C(Nc1sc3c(ccc(c3)Cl)n1)=O)=O)CCCCCC)cccc2 > (105) N-(6-chlorobenzothiazol-2-yl)(1-hexyl-4-hydroxy-2-oxo(3-hydroquinolyl))carboxa mide > (105) 6 > (105) 3 > (105) 7 > (105) -5.93437957763672 > (105) 6.44082021713257 > (105) 3 > (105) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.5300 -0.7300 0.0000 C 0 0 0 0 0 0 -2.5300 -1.7100 0.0000 C 0 0 0 0 0 0 -1.6900 -2.1900 0.0000 N 0 0 0 0 0 0 -0.8400 -1.7100 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 N 0 0 0 0 0 0 -1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 0.7300 0.0000 N 0 0 0 0 0 0 -0.8400 1.2200 0.0000 S 0 0 0 0 0 0 0.0000 0.7300 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 C 0 0 0 0 0 0 1.6900 0.7300 0.0000 C 0 0 0 0 0 0 1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 2.5300 -0.7300 0.0000 N 0 0 0 0 0 0 2.5300 -1.7100 0.0000 C 0 0 0 0 0 0 3.3800 -2.1900 0.0000 C 0 0 0 0 0 0 4.2200 -0.7300 0.0000 C 0 0 0 0 0 0 3.3800 -0.2400 0.0000 C 0 0 0 0 0 0 3.3800 0.7300 0.0000 O 0 0 0 0 0 0 1.6900 -2.1900 0.0000 O 0 0 0 0 0 0 -0.8400 2.1900 0.0000 O 0 0 0 0 0 0 -0.8400 0.2400 0.0000 O 0 0 0 0 0 0 0.0000 -2.1900 0.0000 O 0 0 0 0 0 0 0.8400 -1.7100 0.0000 C 0 0 0 0 0 0 -3.3800 -2.1900 0.0000 O 0 0 0 0 0 0 -3.3800 -3.1700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 26 1 0 3 4 2 0 4 5 1 0 4 24 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 22 2 0 8 23 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 15 19 1 0 16 17 1 0 16 21 2 0 17 18 1 0 18 19 1 0 19 20 2 0 24 25 1 0 26 27 1 0 M END > (106) L118087 > (106) C16H16N4O6S > (106) 392.392395019531 > (106) > (106) 2 > (106) B > (106) 5 > (106) MyriaScreenII > (106) http://myriascreen.com/ > (106) c1c(nc(nc1NS(c1ccc(cc1)N1C(CCC1=O)=O)(=O)=O)OC)OC > (106) 1-(4-{[(2,6-dimethoxypyrimidin-4-yl)amino]sulfonyl}phenyl)azolidine-2,5-dione > (106) 10 > (106) 4 > (106) 2 > (106) -3.16354203224182 > (106) -1.60426962375641 > (106) 6 > (106) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 C 0 0 0 0 0 0 0.4200 -1.4400 0.0000 N 0 0 0 0 0 0 1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 1.2500 0.0000 0.0000 N 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 1.4400 0.0000 O 0 0 0 0 0 0 2.9100 0.0000 0.0000 C 0 0 0 0 0 0 2.9100 -0.9600 0.0000 C 0 0 0 0 0 0 2.0800 -1.4400 0.0000 C 0 0 0 0 0 0 -1.2500 -1.4400 0.0000 C 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 0.0000 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -2.9100 0.4800 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > (107) L118257 > (107) C11H9BrN2O > (107) 265.109344482422 > (107) > (107) 2 > (107) C > (107) 5 > (107) MyriaScreenII > (107) http://myriascreen.com/ > (107) c12c(nc3n(c1=O)CCC3)ccc(c2)Br > (107) 7-bromo-4-hydropyrrolidino[2,1-b]quinazolin-5-one > (107) 3 > (107) 4 > (107) 0 > (107) -3.69039702415466 > (107) 2.3859658241272 > (107) 1 > (107) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -0.4900 -0.0900 0.0000 N 0 0 0 0 0 0 0.5100 -0.0900 0.0000 C 0 0 0 0 0 0 1.1300 -0.8800 0.0000 C 0 0 0 0 0 0 0.9000 -1.8500 0.0000 C 0 0 0 0 0 0 0.0000 -2.2800 0.0000 O 0 0 0 0 0 0 -0.9000 -1.8400 0.0000 C 0 0 0 0 0 0 -1.1300 -0.8700 0.0000 C 0 0 0 0 0 0 -2.0800 -0.5800 0.0000 C 0 0 0 0 0 0 -2.8100 -1.2600 0.0000 C 0 0 0 0 0 0 -2.5900 -2.2300 0.0000 C 0 0 0 0 0 0 -1.6300 -2.5300 0.0000 C 0 0 0 0 0 0 1.6300 -2.5400 0.0000 C 0 0 0 0 0 0 2.5900 -2.2400 0.0000 C 0 0 0 0 0 0 2.8100 -1.2700 0.0000 C 0 0 0 0 0 0 2.0800 -0.5900 0.0000 C 0 0 0 0 0 0 0.9500 0.8000 0.0000 C 0 0 0 0 0 0 0.3300 1.5900 0.0000 C 0 0 0 0 0 0 0.7000 2.5200 0.0000 C 0 0 0 0 0 0 1.6900 2.6600 0.0000 C 0 0 0 0 0 0 2.3100 1.8700 0.0000 C 0 0 0 0 0 0 1.9400 0.9400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 2 3 1 0 2 16 1 0 3 4 2 0 3 15 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (108) L118885 > (108) C19H13NO > (108) 271.318359375 > (108) > (108) 2 > (108) D > (108) 5 > (108) MyriaScreenII > (108) http://myriascreen.com/ > (108) N1=C(c2c(Oc3c1cccc3)cccc2)c1ccccc1 > (108) 11-phenyldibenzo[b,f]1,4-oxazepine > (108) 2 > (108) 4 > (108) 0 > (108) -4.94795751571655 > (108) 5.39304161071777 > (108) 1 > (108) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -0.0100 -0.0900 0.0000 N 0 0 0 0 0 0 0.9900 -0.0900 0.0000 C 0 0 0 0 0 0 1.6000 -0.8800 0.0000 C 0 0 0 0 0 0 1.3800 -1.8500 0.0000 C 0 0 0 0 0 0 0.4700 -2.2800 0.0000 O 0 0 0 0 0 0 -0.4200 -1.8400 0.0000 C 0 0 0 0 0 0 -0.6500 -0.8700 0.0000 C 0 0 0 0 0 0 -1.6000 -0.5800 0.0000 C 0 0 0 0 0 0 -2.3400 -1.2600 0.0000 C 0 0 0 0 0 0 -2.1100 -2.2300 0.0000 C 0 0 0 0 0 0 -1.1500 -2.5300 0.0000 C 0 0 0 0 0 0 -3.2900 -0.9700 0.0000 C 0 0 0 0 0 0 2.1100 -2.5400 0.0000 C 0 0 0 0 0 0 3.0700 -2.2400 0.0000 C 0 0 0 0 0 0 3.2900 -1.2700 0.0000 C 0 0 0 0 0 0 2.5600 -0.5900 0.0000 C 0 0 0 0 0 0 1.4200 0.8000 0.0000 C 0 0 0 0 0 0 0.8100 1.5900 0.0000 C 0 0 0 0 0 0 1.1800 2.5200 0.0000 C 0 0 0 0 0 0 2.1700 2.6600 0.0000 C 0 0 0 0 0 0 2.7900 1.8700 0.0000 C 0 0 0 0 0 0 2.4100 0.9400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 2 3 1 0 2 17 1 0 3 4 2 0 3 16 1 0 4 5 1 0 4 13 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (109) L118915 > (109) C20H15NO > (109) 285.345245361328 > (109) > (109) 2 > (109) E > (109) 5 > (109) MyriaScreenII > (109) http://myriascreen.com/ > (109) N1=C(c2c(Oc3c1cc(cc3)C)cccc2)c1ccccc1 > (109) 8-methyl-11-phenyldibenzo[b,f]1,4-oxazepine > (109) 2 > (109) 4 > (109) 0 > (109) -5.14929580688477 > (109) 5.78969621658325 > (109) 1 > (109) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.8900 1.1900 0.0000 C 0 0 0 0 0 0 -2.8900 0.2400 0.0000 C 0 0 0 0 0 0 -2.0600 -0.2400 0.0000 S 0 0 0 0 0 0 -1.2400 0.2400 0.0000 C 0 0 0 0 0 0 -1.2400 1.1900 0.0000 N 0 0 0 0 0 0 -0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 0.4100 0.2400 0.0000 C 0 0 0 0 0 0 1.2400 -0.2400 0.0000 C 0 0 0 0 0 0 2.0600 0.2400 0.0000 S 0 0 0 0 0 0 2.8900 -0.2400 0.0000 C 0 0 0 0 0 0 2.8900 -1.1900 0.0000 C 0 0 0 0 0 0 1.2400 -1.1900 0.0000 N 0 0 0 0 0 0 3.7100 -1.6700 0.0000 C 0 0 0 0 0 0 4.5300 -1.1900 0.0000 C 0 0 0 0 0 0 4.5300 -0.2400 0.0000 C 0 0 0 0 0 0 3.7100 0.2400 0.0000 C 0 0 0 0 0 0 5.3600 0.2400 0.0000 N 0 0 0 0 0 0 6.1800 -0.2400 0.0000 O 0 0 0 0 0 0 5.3600 1.1900 0.0000 O 0 0 0 0 0 0 -3.7100 -0.2400 0.0000 C 0 0 0 0 0 0 -4.5300 0.2400 0.0000 C 0 0 0 0 0 0 -4.5300 1.1900 0.0000 C 0 0 0 0 0 0 -3.7100 1.6700 0.0000 C 0 0 0 0 0 0 -5.3600 -0.2400 0.0000 N 0 0 0 0 0 0 -6.1800 0.2400 0.0000 O 0 0 0 0 0 0 -5.3600 -1.1900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 17 19 2 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 2 0 24 26 1 0 M CHG 4 17 1 18 -1 24 1 26 -1 M END > (110) L119326 > (110) C16H10N4O4S2 > (110) 386.411956787109 > (110) > (110) 2 > (110) F > (110) 5 > (110) MyriaScreenII > (110) http://myriascreen.com/ > (110) c12c(sc(n2)CCc2sc3c(n2)ccc(c3)[N+]([O-])=O)cc(cc1)[N+](=O)[O-] > (110) 6-nitro-2-[2-(6-nitrobenzothiazol-2-yl)ethyl]benzothiazole > (110) 8 > (110) 4 > (110) 3 > (110) -5.18836402893066 > (110) 5.14647245407104 > (110) 4 > (110) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.0000 0.0000 N 0 0 0 0 0 0 -2.0800 0.4800 0.0000 N 0 0 0 0 0 0 -2.0800 1.4400 0.0000 C 0 0 0 0 0 0 -0.4200 1.4400 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4100 1.9200 0.0000 N 0 0 0 0 0 0 1.2400 1.4400 0.0000 O 0 0 0 0 0 0 0.4100 2.8800 0.0000 O 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 -0.4100 -1.4400 0.0000 C 0 0 0 0 0 0 -0.4100 -2.4000 0.0000 C 0 0 0 0 0 0 0.4200 -2.8800 0.0000 C 0 0 0 0 0 0 1.2500 -2.4000 0.0000 C 0 0 0 0 0 0 1.2500 -1.4400 0.0000 C 0 0 0 0 0 0 0.4200 -0.9600 0.0000 C 0 0 0 0 0 0 2.0800 -2.8800 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M CHG 2 6 1 7 -1 M END > (111) L119768 > (111) C10H8ClN3O2 > (111) 237.645233154297 > (111) > (111) 2 > (111) G > (111) 5 > (111) MyriaScreenII > (111) http://myriascreen.com/ > (111) n1(ncc(c1)[N+]([O-])=O)Cc1ccc(cc1)Cl > (111) 1-[(4-chlorophenyl)methyl]-4-nitropyrazole > (111) 5 > (111) 4 > (111) 1 > (111) -3.77302598953247 > (111) 2.811115026474 > (111) 2 > (111) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.0000 0.0000 N 0 0 0 0 0 0 -1.6700 0.4800 0.0000 N 0 0 0 0 0 0 -1.6700 1.4400 0.0000 C 0 0 0 0 0 0 0.0000 1.4400 0.0000 C 0 0 0 0 0 0 -0.0100 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 1.9200 0.0000 N 0 0 0 0 0 0 1.6600 1.4400 0.0000 O 0 0 0 0 0 0 0.8300 2.8800 0.0000 O 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 0.0000 -1.4400 0.0000 C 0 0 0 0 0 0 0.0000 -2.4000 0.0000 C 0 0 0 0 0 0 0.8300 -2.8800 0.0000 C 0 0 0 0 0 0 1.6700 -2.4000 0.0000 C 0 0 0 0 0 0 1.6700 -1.4400 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 0.8300 0.0000 0.0000 Cl 0 0 0 0 0 0 -0.8300 -2.8800 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M CHG 2 6 1 7 -1 M END > (112) L119776 > (112) C10H7ClFN3O2 > (112) 255.635696411133 > (112) > (112) 2 > (112) H > (112) 5 > (112) MyriaScreenII > (112) http://myriascreen.com/ > (112) n1(ncc(c1)[N+]([O-])=O)Cc1c(cccc1Cl)F > (112) 1-[(6-chloro-2-fluorophenyl)methyl]-4-nitropyrazole > (112) 5 > (112) 4 > (112) 2 > (112) -3.77253913879395 > (112) 2.76535820960999 > (112) 2 > (112) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.0000 0.0000 N 0 0 0 0 0 0 -2.0800 0.4800 0.0000 N 0 0 0 0 0 0 -2.0800 1.4400 0.0000 C 0 0 0 0 0 0 -0.4200 1.4400 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4100 1.9200 0.0000 N 0 0 0 0 0 0 1.2500 1.4400 0.0000 O 0 0 0 0 0 0 0.4100 2.8800 0.0000 O 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4400 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4000 0.0000 C 0 0 0 0 0 0 0.4200 -2.8800 0.0000 C 0 0 0 0 0 0 1.2500 -2.4000 0.0000 C 0 0 0 0 0 0 1.2500 -1.4400 0.0000 C 0 0 0 0 0 0 0.4200 -0.9600 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 Cl 0 0 0 0 0 0 2.0800 -2.8800 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 M CHG 2 6 1 7 -1 M END > (113) L119806 > (113) C10H7Cl2N3O2 > (113) 272.089996337891 > (113) > (113) 2 > (113) A > (113) 6 > (113) MyriaScreenII > (113) http://myriascreen.com/ > (113) n1(ncc(c1)[N+]([O-])=O)Cc1ccc(cc1Cl)Cl > (113) 1-[(2,4-dichlorophenyl)methyl]-4-nitropyrazole > (113) 5 > (113) 4 > (113) 2 > (113) -3.99670028686523 > (113) 3.28409099578857 > (113) 2 > (113) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.0000 0.0000 N 0 0 0 0 0 0 -1.6700 0.4800 0.0000 N 0 0 0 0 0 0 -1.6700 1.4400 0.0000 C 0 0 0 0 0 0 0.0000 1.4400 0.0000 C 0 0 0 0 0 0 -0.0100 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 1.9200 0.0000 N 0 0 0 0 0 0 1.6600 1.4400 0.0000 O 0 0 0 0 0 0 0.8300 2.8800 0.0000 O 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 0.0000 -1.4400 0.0000 C 0 0 0 0 0 0 0.0000 -2.4000 0.0000 C 0 0 0 0 0 0 0.8300 -2.8800 0.0000 C 0 0 0 0 0 0 1.6700 -2.4000 0.0000 C 0 0 0 0 0 0 1.6700 -1.4400 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 0.8300 0.0000 0.0000 Cl 0 0 0 0 0 0 -0.8300 -2.8800 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M CHG 2 6 1 7 -1 M END > (114) L119814 > (114) C10H7Cl2N3O2 > (114) 272.089996337891 > (114) > (114) 2 > (114) B > (114) 6 > (114) MyriaScreenII > (114) http://myriascreen.com/ > (114) n1(ncc(c1)[N+]([O-])=O)Cc1c(cccc1Cl)Cl > (114) 1-[(2,6-dichlorophenyl)methyl]-4-nitropyrazole > (114) 5 > (114) 4 > (114) 1 > (114) -3.99814534187317 > (114) 3.28800821304321 > (114) 2 > (114) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 -0.8400 0.4800 0.0000 N 0 0 0 0 0 0 -0.8400 1.4500 0.0000 C 0 0 0 0 0 0 0.8300 1.4500 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 1.6600 0.0000 0.0000 C 0 0 0 0 0 0 1.6700 1.9300 0.0000 N 0 0 0 0 0 0 2.5100 1.4500 0.0000 O 0 0 0 0 0 0 1.6700 2.9000 0.0000 O 0 0 0 0 0 0 -1.6700 1.9300 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 -1.4500 0.0000 C 0 0 0 0 0 0 -0.8300 -2.4100 0.0000 C 0 0 0 0 0 0 -1.6700 -2.9000 0.0000 C 0 0 0 0 0 0 -2.5100 -2.4100 0.0000 C 0 0 0 0 0 0 -2.5100 -1.4500 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6700 0.0000 0.0000 F 0 0 0 0 0 0 0.0000 -2.9000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 1 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 9 2 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 13 19 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 M CHG 2 7 1 8 -1 M END > (115) L119857 > (115) C12H11ClFN3O2 > (115) 283.689453125 > (115) > (115) 2 > (115) C > (115) 6 > (115) MyriaScreenII > (115) http://myriascreen.com/ > (115) n1(nc(c(c1C)[N+]([O-])=O)C)Cc1c(cccc1F)Cl > (115) 1-[(6-chloro-2-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole > (115) 5 > (115) 4 > (115) 2 > (115) -4.44209623336792 > (115) 4.48022174835205 > (115) 2 > (115) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.4200 0.0000 0.0000 N 0 0 0 0 0 0 -0.4200 0.4800 0.0000 N 0 0 0 0 0 0 -0.4200 1.4500 0.0000 C 0 0 0 0 0 0 1.2500 1.4500 0.0000 C 0 0 0 0 0 0 1.2400 0.4800 0.0000 C 0 0 0 0 0 0 2.0800 0.0000 0.0000 C 0 0 0 0 0 0 2.0800 1.9300 0.0000 N 0 0 0 0 0 0 2.9200 1.4500 0.0000 O 0 0 0 0 0 0 2.0800 2.8900 0.0000 O 0 0 0 0 0 0 -1.2500 1.9300 0.0000 C 0 0 0 0 0 0 0.4200 -0.9600 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4500 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4100 0.0000 C 0 0 0 0 0 0 -1.2500 -2.8900 0.0000 C 0 0 0 0 0 0 -2.0800 -2.4100 0.0000 C 0 0 0 0 0 0 -2.0800 -1.4500 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 -2.9200 -2.8900 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 1 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 9 2 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 M CHG 2 7 1 8 -1 M END > (116) L119881 > (116) C12H12BrN3O2 > (116) 310.150299072266 > (116) > (116) 2 > (116) D > (116) 6 > (116) MyriaScreenII > (116) http://myriascreen.com/ > (116) n1(nc(c(c1C)[N+]([O-])=O)C)Cc1ccc(cc1)Br > (116) 1-[(4-bromophenyl)methyl]-3,5-dimethyl-4-nitropyrazole > (116) 5 > (116) 4 > (116) 1 > (116) -4.52076292037964 > (116) 4.69436025619507 > (116) 2 > (116) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.4200 0.0000 0.0000 N 0 0 0 0 0 0 -1.2500 0.4800 0.0000 N 0 0 0 0 0 0 -1.2500 1.4400 0.0000 C 0 0 0 0 0 0 0.4100 1.4400 0.0000 C 0 0 0 0 0 0 0.4100 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 1.9200 0.0000 N 0 0 0 0 0 0 -2.9100 1.4400 0.0000 O 0 0 0 0 0 0 -2.0800 2.8800 0.0000 O 0 0 0 0 0 0 -0.4100 -0.9600 0.0000 C 0 0 0 0 0 0 0.4200 -1.4400 0.0000 C 0 0 0 0 0 0 0.4200 -2.4000 0.0000 C 0 0 0 0 0 0 1.2500 -2.8800 0.0000 C 0 0 0 0 0 0 2.0800 -2.4000 0.0000 C 0 0 0 0 0 0 2.0800 -1.4400 0.0000 C 0 0 0 0 0 0 1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 2.9100 -2.8800 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 6 8 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M CHG 2 6 1 7 -1 M END > (117) L119954 > (117) C10H8FN3O2 > (117) 221.190948486328 > (117) > (117) 2 > (117) E > (117) 6 > (117) MyriaScreenII > (117) http://myriascreen.com/ > (117) n1(nc(cc1)[N+]([O-])=O)Cc1ccc(cc1)F > (117) 1-[(4-fluorophenyl)methyl]-3-nitropyrazole > (117) 5 > (117) 4 > (117) 1 > (117) -3.62900185585022 > (117) 2.57494044303894 > (117) 2 > (117) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -3.2700 0.4700 0.0000 C 0 0 0 0 0 0 -3.2700 -0.4700 0.0000 C 0 0 0 0 0 0 -2.4500 -0.9400 0.0000 S 0 0 0 0 0 0 -1.6300 -0.4700 0.0000 C 0 0 0 0 0 0 -1.6300 0.4700 0.0000 N 0 0 0 0 0 0 -0.8200 -0.9400 0.0000 N 0 0 0 0 0 0 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 0.8200 -0.9400 0.0000 N 0 0 0 0 0 0 1.6300 -0.4700 0.0000 C 0 0 0 0 0 0 2.4500 -0.9400 0.0000 S 0 0 0 0 0 0 3.2700 -0.4700 0.0000 C 0 0 0 0 0 0 3.2700 0.4700 0.0000 C 0 0 0 0 0 0 1.6300 0.4700 0.0000 N 0 0 0 0 0 0 4.0800 0.9400 0.0000 C 0 0 0 0 0 0 4.9000 0.4700 0.0000 C 0 0 0 0 0 0 4.9000 -0.4700 0.0000 C 0 0 0 0 0 0 4.0800 -0.9400 0.0000 C 0 0 0 0 0 0 -4.0800 -0.9400 0.0000 C 0 0 0 0 0 0 -4.9000 -0.4700 0.0000 C 0 0 0 0 0 0 -4.9000 0.4700 0.0000 C 0 0 0 0 0 0 -4.0800 0.9400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 11 17 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (118) L120367 > (118) C15H10N4S2 > (118) 310.403350830078 > (118) > (118) 2 > (118) F > (118) 6 > (118) MyriaScreenII > (118) http://myriascreen.com/ > (118) c12c(sc(n2)/N=C c2sc3c(n2)cccc3)cccc1 > (118) ((1E)-2-benzothiazol-2-yl-2-azavinyl)benzothiazol-2-ylamine > (118) 4 > (118) 4 > (118) 0 > (118) -4.74572563171387 > (118) 4.39035415649414 > (118) 0 > (118) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 N 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 N 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 1.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.5000 0.0000 N 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 N 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 1.0000 0.0000 C 0 0 0 0 0 0 4.3300 2.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.5000 0.0000 C 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 5.2000 2.5000 0.0000 O 0 0 0 0 0 0 6.0600 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 S 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 N 0 0 0 0 0 0 -3.4600 -2.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -2.0000 0.0000 C 0 0 0 0 0 0 -4.3300 1.0000 0.0000 N 0 0 0 0 0 0 -5.2000 0.5000 0.0000 C 0 0 0 0 0 0 -6.0600 1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 23 1 0 2 3 1 0 3 4 1 0 3 20 2 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 20 21 1 0 21 22 1 0 23 24 1 0 24 25 1 0 M END > (119) L120952 > (119) C15H22N8OS > (119) 362.459014892578 > (119) > (119) 2 > (119) G > (119) 6 > (119) MyriaScreenII > (119) http://myriascreen.com/ > (119) c1([nH]\c(nc(n1)NNC(Nc1ccc(cc1)OC)=S)=N/CC)NCC > (119) {2-[2-(azapropylidene)-6-(ethylamino)(1H-1,3,5-triazin-4-yl)]hydrazino}[(4-met hoxyphenyl)amino]methane-1-thione > (119) 9 > (119) 4 > (119) 3 > (119) -3.67389798164368 > (119) 1.51531028747559 > (119) 1 > (119) 5 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 -0.8000 0.4700 0.0000 C 0 0 0 0 0 0 -0.8000 1.4000 0.0000 N 0 0 0 0 0 0 0.8100 1.4000 0.0000 N 0 0 0 0 0 0 0.8000 0.4700 0.0000 C 0 0 0 0 0 0 1.6100 0.0000 0.0000 N 0 0 0 0 0 0 2.4200 0.4600 0.0000 C 0 0 0 0 0 0 3.2300 0.0000 0.0000 N 0 0 0 0 0 0 4.0300 0.4600 0.0000 C 0 0 0 0 0 0 4.0300 1.4000 0.0000 C 0 0 0 0 0 0 2.4200 1.4000 0.0000 C 0 0 0 0 0 0 -1.6100 0.0000 0.0000 C 0 0 0 0 0 0 -2.4200 0.4700 0.0000 C 0 0 0 0 0 0 -3.2300 0.0000 0.0000 C 0 0 0 0 0 0 -3.2300 -0.9300 0.0000 C 0 0 0 0 0 0 -2.4200 -1.4000 0.0000 C 0 0 0 0 0 0 -1.6100 -0.9300 0.0000 C 0 0 0 0 0 0 -4.0300 -1.4000 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 12 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (120) L122122 > (120) C12H11FN4O > (120) 246.244110107422 > (120) > (120) 2 > (120) H > (120) 6 > (120) MyriaScreenII > (120) http://myriascreen.com/ > (120) o1c(nnc1NC1=NCCC1)c1ccc(cc1)F > (120) [5-(4-fluorophenyl)(1,3,4-oxadiazol-2-yl)]-1-pyrrolin-2-ylamine > (120) 5 > (120) 4 > (120) 0 > (120) -3.74797439575195 > (120) 2.65180039405823 > (120) 1 > (120) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 22 0 0 0 0 0 0 0 0999 V2000 -2.9900 -1.0400 0.0000 C 0 0 0 0 0 0 -2.1400 -0.5300 0.0000 C 0 0 0 0 0 0 -2.1400 0.4600 0.0000 C 0 0 0 0 0 0 -3.0300 1.0100 0.0000 C 0 0 0 0 0 0 -3.9000 0.5300 0.0000 C 0 0 0 0 0 0 -4.3700 1.4300 0.0000 C 0 0 0 0 0 0 -4.7500 0.0100 0.0000 C 0 0 0 0 0 0 -3.3800 -0.3600 0.0000 C 0 0 0 0 0 0 -3.0300 2.0100 0.0000 O 0 0 0 0 0 0 -1.2900 -1.0100 0.0000 N 0 0 0 0 0 0 -0.4200 -0.5300 0.0000 N 0 0 0 0 0 0 0.4200 -1.0100 0.0000 C 0 0 0 0 0 0 1.2800 -0.5300 0.0000 C 0 0 0 0 0 0 1.2800 0.4600 0.0000 C 0 0 0 0 0 0 2.1400 0.9800 0.0000 C 0 0 0 0 0 0 3.0100 0.4600 0.0000 C 0 0 0 0 0 0 3.0100 -0.5300 0.0000 C 0 0 0 0 0 0 2.1400 -1.0100 0.0000 C 0 0 0 0 0 0 3.8800 1.0100 0.0000 N 0 0 0 0 0 0 3.8800 2.0100 0.0000 O 0 0 0 0 0 0 4.7500 0.4900 0.0000 O 0 0 0 0 0 0 0.4200 -2.0100 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 7 1 0 5 8 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 22 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 2 0 19 21 1 0 M CHG 2 19 1 21 -1 M END > (121) ST002475 > (121) C15H19N3O4 > (121) 305.333679199219 > (121) > (121) 2 > (121) A > (121) 7 > (121) MyriaScreenII > (121) http://myriascreen.com/ > (121) CC(=C\C(C(C)(C)C)=O)/NNC(c1ccc([N+]([O-])=O)cc1)=O > (121) N-[((1E)-1,4,4-trimethyl-3-oxopent-1-enyl)amino](4-nitrophenyl)carboxamide > (121) 7 > (121) 4 > (121) 2 > (121) -3.99887299537659 > (121) 2.90825533866882 > (121) 4 > (121) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 -3.4600 -2.7600 0.0000 C 0 0 0 0 0 0 -2.5900 -3.2600 0.0000 C 0 0 0 0 0 0 -1.7300 -2.7600 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -2.5900 -1.2400 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8800 -1.2400 0.0000 S 0 0 0 0 0 0 -0.5000 -2.1800 0.0000 O 0 0 0 0 0 0 0.0700 -1.5900 0.0000 O 0 0 0 0 0 0 -0.8800 -0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2700 0.0000 C 0 0 0 0 0 0 -2.5900 1.7500 0.0000 C 0 0 0 0 0 0 -3.4500 1.2700 0.0000 C 0 0 0 0 0 0 -3.4500 0.2500 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8800 1.7500 0.0000 O 0 0 0 0 0 0 -0.8800 2.7500 0.0000 C 0 0 0 0 0 0 -1.7300 3.2600 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.6600 1.0000 0.0000 C 0 0 0 0 0 0 0.3300 1.9600 0.0000 O 0 0 0 0 0 0 1.6400 0.8100 0.0000 N 0 0 0 0 0 0 2.3000 1.5600 0.0000 C 0 0 0 0 0 0 1.9700 2.5000 0.0000 C 0 0 0 0 0 0 3.2700 1.3700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 10 20 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 17 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 18 19 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 M END > (122) ST002495 > (122) C19H24N2O4S > (122) 376.476654052734 > (122) > (122) 2 > (122) B > (122) 7 > (122) MyriaScreenII > (122) http://myriascreen.com/ > (122) c1ccc(S(N(c2c(OCC)cccc2)CC(NC(C)C)=O)(=O)=O)cc1 > (122) 2-[(2-ethoxyphenyl)(phenylsulfonyl)amino]-N-(methylethyl)acetamide > (122) 6 > (122) 4 > (122) 5 > (122) -4.74423122406006 > (122) 3.55154490470886 > (122) 4 > (122) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -2.1600 -0.7300 0.0000 C 0 0 0 0 0 0 -1.2700 -0.2600 0.0000 C 0 0 0 0 0 0 -1.2700 0.7600 0.0000 C 0 0 0 0 0 0 -0.4100 1.2400 0.0000 C 0 0 0 0 0 0 -0.4100 2.2600 0.0000 C 0 0 0 0 0 0 -1.2700 2.7400 0.0000 C 0 0 0 0 0 0 -2.1600 2.2600 0.0000 C 0 0 0 0 0 0 -2.1600 1.2400 0.0000 C 0 0 0 0 0 0 0.4500 2.7700 0.0000 N 0 0 0 0 0 0 0.4500 3.7600 0.0000 O 0 0 0 0 0 0 1.3000 2.2600 0.0000 O 0 0 0 0 0 0 -0.4100 -0.7300 0.0000 N 0 0 0 0 0 0 -0.4100 -1.7500 0.0000 C 0 0 0 0 0 0 0.4500 -2.2300 0.0000 C 0 0 0 0 0 0 0.4500 -3.2500 0.0000 C 0 0 0 0 0 0 1.3000 -3.7600 0.0000 C 0 0 0 0 0 0 2.1700 -3.2500 0.0000 C 0 0 0 0 0 0 2.1700 -2.2300 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7200 0.0000 N 0 0 0 0 0 0 3.0300 -0.7300 0.0000 O 0 0 0 0 0 0 3.8800 -2.2300 0.0000 O 0 0 0 0 0 0 -1.2700 -2.2300 0.0000 N 0 0 0 0 0 0 -2.1600 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0200 -2.2300 0.0000 C 0 0 0 0 0 0 -3.0200 -0.2600 0.0000 C 0 0 0 0 0 0 -3.8800 -0.7300 0.0000 C 0 0 0 0 0 0 -3.0200 0.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 24 2 0 1 26 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 1 0 13 23 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 23 24 1 0 24 25 1 0 26 27 1 0 26 28 2 0 M CHG 4 9 1 11 -1 20 1 22 -1 M END > (123) ST002518 > (123) C19H18N4O5 > (123) 382.375885009766 > (123) > (123) 2 > (123) C > (123) 7 > (123) MyriaScreenII > (123) http://myriascreen.com/ > (123) C=1(C(NC(NC1C)c1cc([N+]([O-])=O)ccc1)c1cc([N+]([O-])=O)ccc1)C(=O)C > (123) 5-acetyl-2,6-bis(3-nitrophenyl)-4-methyl-1,2,3,6-tetrahydropyrimidine > (123) 9 > (123) 4 > (123) 3 > (123) -4.28427028656006 > (123) 2.63966512680054 > (123) 5 > (123) 2 $$$$ 12131116032D http://www.chemnavigator.com 38 43 0 0 0 0 0 0 0 0999 V2000 -0.9700 1.7900 0.0000 C 0 0 0 0 0 0 -0.1900 1.1300 0.0000 C 0 0 0 0 0 0 0.6800 1.6600 0.0000 C 0 0 0 0 0 0 1.4200 1.0000 0.0000 C 0 0 0 0 0 0 2.4100 1.1800 0.0000 O 0 0 0 0 0 0 1.0500 0.0900 0.0000 N 0 0 0 0 0 0 0.0600 0.1600 0.0000 C 0 0 0 0 0 0 -0.5500 -0.6300 0.0000 O 0 0 0 0 0 0 1.5700 -0.7400 0.0000 C 0 0 0 0 0 0 1.1000 -1.6300 0.0000 C 0 0 0 0 0 0 1.6500 -2.4900 0.0000 C 0 0 0 0 0 0 2.6500 -2.4200 0.0000 C 0 0 0 0 0 0 3.2000 -3.2300 0.0000 C 0 0 0 0 0 0 2.7200 -4.0700 0.0000 O 0 0 0 0 0 0 3.2200 -4.9200 0.0000 C 0 0 0 0 0 0 2.7300 -5.7800 0.0000 C 0 0 0 0 0 0 4.2200 -3.1500 0.0000 O 0 0 0 0 0 0 3.0900 -1.5300 0.0000 C 0 0 0 0 0 0 2.5400 -0.7100 0.0000 C 0 0 0 0 0 0 0.4000 2.6500 0.0000 C 0 0 0 0 0 0 1.0500 3.4100 0.0000 C 0 0 0 0 0 0 2.0500 3.2700 0.0000 C 0 0 0 0 0 0 2.6700 4.0400 0.0000 C 0 0 0 0 0 0 2.3000 4.9800 0.0000 C 0 0 0 0 0 0 2.8900 5.7800 0.0000 C 0 0 0 0 0 0 1.2900 5.1300 0.0000 C 0 0 0 0 0 0 0.6900 4.3300 0.0000 C 0 0 0 0 0 0 -0.5800 2.7300 0.0000 O 0 0 0 0 0 0 -1.5400 0.9600 0.0000 C 0 0 0 0 0 0 -2.4900 1.2900 0.0000 C 0 0 0 0 0 0 -2.4900 2.2900 0.0000 C 0 0 0 0 0 0 -1.5400 2.6000 0.0000 C 0 0 0 0 0 0 -1.2300 3.5700 0.0000 O 0 0 0 0 0 0 -3.3600 2.8000 0.0000 C 0 0 0 0 0 0 -4.2200 2.2900 0.0000 C 0 0 0 0 0 0 -4.2200 1.2900 0.0000 C 0 0 0 0 0 0 -3.3600 0.7800 0.0000 C 0 0 0 0 0 0 -1.2300 0.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 32 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 20 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 2 0 9 19 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 18 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 1 0 18 19 2 0 20 21 1 0 20 28 1 0 21 22 2 0 21 27 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 29 30 1 0 29 38 2 0 30 31 2 0 30 37 1 0 31 32 1 0 31 34 1 0 32 33 2 0 34 35 2 0 35 36 1 0 36 37 2 0 M END > (124) ST002666 > (124) C30H23NO7 > (124) 509.515167236328 > (124) > (124) 2 > (124) D > (124) 7 > (124) MyriaScreenII > (124) http://myriascreen.com/ > (124) C12(C3C(C(=O)N(C3=O)c3ccc(C(=O)OCC)cc3)C(O2)c2ccc(cc2)C)C(c2ccccc2C1=O)=O > (124) ethyl 4-[4-(4-methylphenyl)-1,3,9,11-tetraoxospiro[2,4,5,6,3a,6a-hexahydro-5-o xa-2-azapentalene-6,2'-2-hydrocyclopenta[1,2-a]benzene]-2-yl]benzoate > (124) 8 > (124) 3 > (124) 2 > (124) -5.99390172958374 > (124) 5.40708112716675 > (124) 7 > (124) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 1.7400 0.5500 0.0000 C 0 0 0 0 0 0 0.9000 0.0700 0.0000 C 0 0 0 0 0 0 0.0700 0.5500 0.0000 C 0 0 0 0 0 0 -0.7800 0.0600 0.0000 C 0 0 0 0 0 0 -0.7800 -0.9800 0.0000 C 0 0 0 0 0 0 -1.6700 -1.5000 0.0000 C 0 0 0 0 0 0 -2.5700 -0.9800 0.0000 C 0 0 0 0 0 0 -2.5700 0.0600 0.0000 C 0 0 0 0 0 0 -1.6700 0.5800 0.0000 C 0 0 0 0 0 0 0.8900 -0.8800 0.0000 C 0 0 0 0 0 0 2.5700 0.0700 0.0000 N 0 0 0 0 0 0 1.7500 1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 12 2 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 M END > (125) ST002688 > (125) C10H13NO > (125) 163.219360351563 > (125) > (125) 2 > (125) E > (125) 7 > (125) MyriaScreenII > (125) http://myriascreen.com/ > (125) C(C(Cc1ccccc1)C)(=O)N > (125) 2-methyl-3-phenylpropanamide > (125) 2 > (125) 4 > (125) 2 > (125) -3.08958458900452 > (125) 1.65086305141449 > (125) 1 > (125) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.3200 0.8100 0.0000 C 0 0 0 0 0 0 -1.2000 0.2800 0.0000 C 0 0 0 0 0 0 -1.2000 -0.7300 0.0000 C 0 0 0 0 0 0 -0.3000 -1.2400 0.0000 C 0 0 0 0 0 0 0.5700 -0.7300 0.0000 O 0 0 0 0 0 0 -0.2900 -2.2500 0.0000 O 0 0 0 0 0 0 -2.0700 -1.2300 0.0000 C 0 0 0 0 0 0 -2.9500 -0.7400 0.0000 C 0 0 0 0 0 0 -2.9500 0.2900 0.0000 C 0 0 0 0 0 0 -2.0700 0.7900 0.0000 C 0 0 0 0 0 0 -0.3400 1.8200 0.0000 O 0 0 0 0 0 0 0.5500 0.3100 0.0000 O 0 0 0 0 0 0 1.2000 0.7100 0.0000 C 0 0 0 0 0 0 2.0900 0.2200 0.0000 C 0 0 0 0 0 0 2.9500 0.7600 0.0000 C 0 0 0 0 0 0 2.9300 1.7600 0.0000 C 0 0 0 0 0 0 2.0300 2.2500 0.0000 C 0 0 0 0 0 0 1.1700 1.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 2 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (126) ST002741 > (126) C14H10O4 > (126) 242.231002807617 > (126) > (126) 2 > (126) F > (126) 7 > (126) MyriaScreenII > (126) http://myriascreen.com/ > (126) C(c1c(C(=O)O)cccc1)(Oc1ccccc1)=O > (126) 2-(phenoxycarbonyl)benzoic acid > (126) 4 > (126) 4 > (126) 4 > (126) -3.98717927932739 > (126) 3.63141989707947 > (126) 4 > (126) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 15 0 0 0 0 0 0 0 0999 V2000 3.0200 -0.4900 0.0000 C 0 0 0 0 0 0 3.0500 0.5000 0.0000 C 0 0 0 0 0 0 3.9300 1.0000 0.0000 C 0 0 0 0 0 0 4.7800 0.4800 0.0000 C 0 0 0 0 0 0 4.7600 -0.5300 0.0000 C 0 0 0 0 0 0 3.9600 1.9900 0.0000 O 0 0 0 0 0 0 2.1500 -0.9800 0.0000 C 0 0 0 0 0 0 1.2800 -0.4700 0.0000 C 0 0 0 0 0 0 0.4000 -0.9600 0.0000 C 0 0 0 0 0 0 -0.4400 -0.4600 0.0000 C 0 0 0 0 0 0 -1.3200 -0.9500 0.0000 C 0 0 0 0 0 0 -2.1800 -0.4500 0.0000 C 0 0 0 0 0 0 -3.0500 -0.9400 0.0000 C 0 0 0 0 0 0 -3.9000 -0.4400 0.0000 C 0 0 0 0 0 0 -4.7800 -0.9300 0.0000 C 0 0 0 0 0 0 2.1500 -1.9900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 1 0 3 4 1 0 3 6 1 0 4 5 1 0 7 8 1 0 7 16 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (127) ST002751 > (127) C14H30O2 > (127) 230.391006469727 > (127) > (127) 2 > (127) G > (127) 7 > (127) MyriaScreenII > (127) http://myriascreen.com/ > (127) C(CC(O)CC)C(O)CCCCCCCC > (127) tetradecane-3,6-diol > (127) 2 > (127) 4 > (127) 13 > (127) -4.36660051345825 > (127) 4.35972309112549 > (127) 2 > (127) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.0900 1.2500 0.0000 C 0 0 0 0 0 0 -1.1000 1.2500 0.0000 S 0 0 0 0 0 0 -0.5800 0.4000 0.0000 C 0 0 0 0 0 0 0.4200 0.3900 0.0000 C 0 0 0 0 0 0 0.8800 -0.4700 0.0000 N 0 0 0 0 0 0 1.9000 -0.4700 0.0000 C 0 0 0 0 0 0 2.4000 -1.3600 0.0000 C 0 0 0 0 0 0 3.3800 -1.3800 0.0000 C 0 0 0 0 0 0 3.9000 -0.5400 0.0000 C 0 0 0 0 0 0 4.8900 -0.5300 0.0000 C 0 0 0 0 0 0 5.3800 -1.4100 0.0000 C 0 0 0 0 0 0 4.8800 -2.2700 0.0000 C 0 0 0 0 0 0 3.8700 -2.2700 0.0000 C 0 0 0 0 0 0 0.9000 1.2500 0.0000 O 0 0 0 0 0 0 -2.7000 0.4600 0.0000 S 0 0 0 0 0 0 -3.6400 0.7600 0.0000 C 0 0 0 0 0 0 -3.6400 1.7500 0.0000 C 0 0 0 0 0 0 -4.5000 2.2700 0.0000 C 0 0 0 0 0 0 -5.3800 1.7800 0.0000 C 0 0 0 0 0 0 -5.3800 0.7800 0.0000 C 0 0 0 0 0 0 -4.5200 0.2700 0.0000 C 0 0 0 0 0 0 -2.6500 2.0600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 22 2 0 2 3 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 22 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (128) ST002839 > (128) C17H16N2OS2 > (128) 328.458923339844 > (128) > (128) 2 > (128) H > (128) 7 > (128) MyriaScreenII > (128) http://myriascreen.com/ > (128) c1(nc2ccccc2s1)SCC(=O)NCCc1ccccc1 > (128) 2-benzothiazol-2-ylthio-N-(2-phenylethyl)acetamide > (128) 3 > (128) 4 > (128) 5 > (128) -5.11431741714478 > (128) 5.38636159896851 > (128) 1 > (128) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.2500 -0.0300 0.0000 C 0 0 0 0 0 0 -0.3300 0.7800 0.0000 C 0 0 0 0 0 0 -1.2800 0.4700 0.0000 C 0 0 0 0 0 0 -1.2800 -0.5300 0.0000 C 0 0 0 0 0 0 -2.1300 -1.0200 0.0000 N 0 0 0 0 0 0 -3.0000 -0.5300 0.0000 C 0 0 0 0 0 0 -3.0000 0.4700 0.0000 C 0 0 0 0 0 0 -2.1300 0.9700 0.0000 C 0 0 0 0 0 0 -3.8900 1.0000 0.0000 C 0 0 0 0 0 0 -4.7600 1.5000 0.0000 N 0 0 0 0 0 0 -3.8900 -1.0200 0.0000 N 0 0 0 0 0 0 -0.3300 -0.8300 0.0000 S 0 0 0 0 0 0 0.0000 1.7500 0.0000 N 0 0 0 0 0 0 1.2600 -0.0300 0.0000 C 0 0 0 0 0 0 1.7600 0.8300 0.0000 O 0 0 0 0 0 0 1.7600 -0.8900 0.0000 N 0 0 0 0 0 0 2.7600 -0.8900 0.0000 C 0 0 0 0 0 0 3.2600 -1.7500 0.0000 C 0 0 0 0 0 0 4.2500 -1.7500 0.0000 C 0 0 0 0 0 0 4.7600 -0.8900 0.0000 C 0 0 0 0 0 0 4.2500 -0.0300 0.0000 C 0 0 0 0 0 0 3.2600 -0.0300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 14 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 12 1 0 5 6 2 0 6 7 1 0 6 11 1 0 7 8 2 0 7 9 1 0 9 10 3 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (129) ST002854 > (129) C15H11N5OS > (129) 309.351440429688 > (129) > (129) 2 > (129) A > (129) 8 > (129) MyriaScreenII > (129) http://myriascreen.com/ > (129) c1(sc2nc(N)c(cc2c1N)C#N)C(Nc1ccccc1)=O > (129) (3,6-diamino-5-cyanothiopheno[2,3-b]pyridin-2-yl)-N-benzamide > (129) 6 > (129) 4 > (129) 1 > (129) -3.62227869033813 > (129) 1.66515552997589 > (129) 1 > (129) 5 $$$$ 12131116032D http://www.chemnavigator.com 23 22 0 0 0 0 0 0 0 0999 V2000 6.4500 -0.2900 0.0000 C 0 0 0 0 0 0 6.4700 0.7200 0.0000 C 0 0 0 0 0 0 5.6000 1.2500 0.0000 C 0 0 0 0 0 0 5.6400 2.2200 0.0000 C 0 0 0 0 0 0 4.7800 2.7300 0.0000 C 0 0 0 0 0 0 3.9200 2.2600 0.0000 C 0 0 0 0 0 0 3.0500 2.7800 0.0000 C 0 0 0 0 0 0 2.1800 2.2600 0.0000 C 0 0 0 0 0 0 1.3200 2.7400 0.0000 C 0 0 0 0 0 0 0.4500 2.2600 0.0000 C 0 0 0 0 0 0 -0.4100 2.7400 0.0000 C 0 0 0 0 0 0 -1.2800 2.2200 0.0000 C 0 0 0 0 0 0 -2.1400 2.7400 0.0000 C 0 0 0 0 0 0 -3.0100 2.2200 0.0000 C 0 0 0 0 0 0 -3.0100 1.2300 0.0000 C 0 0 0 0 0 0 -3.8800 0.7400 0.0000 C 0 0 0 0 0 0 -3.8800 -0.2600 0.0000 C 0 0 0 0 0 0 -4.7400 -0.7400 0.0000 C 0 0 0 0 0 0 -4.7400 -1.7400 0.0000 C 0 0 0 0 0 0 -5.6100 -2.2600 0.0000 C 0 0 0 0 0 0 -5.6100 -3.2600 0.0000 C 0 0 0 0 0 0 -6.4700 -3.7500 0.0000 C 0 0 0 0 0 0 -2.1400 3.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 23 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (130) ST002872 > (130) C22H46O > (130) 326.606628417969 > (130) > (130) 2 > (130) B > (130) 8 > (130) MyriaScreenII > (130) http://myriascreen.com/ > (130) CCCCCCCCCCCCC(O)CCCCCCCCC > (130) docosan-10-ol > (130) 1 > (130) 3 > (130) 20 > (130) -6.64535999298096 > (130) 9.73073196411133 > (130) 1 > (130) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 3.9700 -0.8300 0.0000 C 0 0 0 0 0 0 4.1600 0.1300 0.0000 C 0 0 0 0 0 0 3.3900 0.7900 0.0000 C 0 0 0 0 0 0 3.5500 1.7700 0.0000 C 0 0 0 0 0 0 2.7900 2.4300 0.0000 O 0 0 0 0 0 0 4.4600 2.1500 0.0000 O 0 0 0 0 0 0 2.4600 0.4800 0.0000 C 0 0 0 0 0 0 2.2600 -0.5100 0.0000 C 0 0 0 0 0 0 3.0000 -1.1500 0.0000 C 0 0 0 0 0 0 1.3300 -0.8300 0.0000 N 0 0 0 0 0 0 0.6700 -0.0600 0.0000 C 0 0 0 0 0 0 -0.3300 -0.1100 0.0000 N 0 0 0 0 0 0 -0.9000 -0.8900 0.0000 C 0 0 0 0 0 0 -1.8500 -0.5900 0.0000 C 0 0 0 0 0 0 -1.8500 0.4200 0.0000 C 0 0 0 0 0 0 -0.9000 0.7300 0.0000 C 0 0 0 0 0 0 -0.5700 1.7100 0.0000 O 0 0 0 0 0 0 -2.7200 0.9200 0.0000 C 0 0 0 0 0 0 -3.5900 0.4200 0.0000 C 0 0 0 0 0 0 -3.5900 -0.5900 0.0000 C 0 0 0 0 0 0 -2.7200 -1.0900 0.0000 C 0 0 0 0 0 0 -4.4600 -1.0700 0.0000 Br 0 0 0 0 0 0 -0.6500 -1.8400 0.0000 O 0 0 0 0 0 0 1.1400 -1.8100 0.0000 C 0 0 0 0 0 0 1.9500 -2.4300 0.0000 C 0 0 0 0 0 0 0.2500 -2.2600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 9 1 0 2 3 1 0 3 4 1 0 3 7 2 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 24 1 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 13 23 2 0 14 15 1 0 14 21 2 0 15 16 1 0 15 18 2 0 16 17 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 24 25 1 0 24 26 2 0 M END > (131) ST002938 > (131) C18H13BrN2O5 > (131) 417.215698242188 > (131) > (131) 2 > (131) C > (131) 8 > (131) MyriaScreenII > (131) http://myriascreen.com/ > (131) c1cc(C(=O)O)cc(N(CN2C(c3cc(Br)ccc3C2=O)=O)C(=O)C)c1 > (131) 3-{N-[(5-bromo-1,3-dioxobenzo[c]azolidin-2-yl)methyl]acetylamino}benzoic acid > (131) 7 > (131) 4 > (131) 4 > (131) -3.79376268386841 > (131) 0.924169600009918 > (131) 5 > (131) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 3.5500 0.1000 0.0000 C 0 0 0 0 0 0 3.0200 0.9600 0.0000 C 0 0 0 0 0 0 2.0100 0.9400 0.0000 C 0 0 0 0 0 0 1.5500 0.0600 0.0000 C 0 0 0 0 0 0 2.0600 -0.7900 0.0000 C 0 0 0 0 0 0 3.0700 -0.7700 0.0000 C 0 0 0 0 0 0 1.5800 -1.6400 0.0000 C 0 0 0 0 0 0 0.5600 0.0200 0.0000 N 0 0 0 0 0 0 0.0000 -0.8000 0.0000 C 0 0 0 0 0 0 -0.9600 -0.5100 0.0000 C 0 0 0 0 0 0 -0.9600 0.5100 0.0000 C 0 0 0 0 0 0 0.0000 0.8000 0.0000 C 0 0 0 0 0 0 0.3400 1.7700 0.0000 O 0 0 0 0 0 0 -1.8200 1.0000 0.0000 C 0 0 0 0 0 0 -2.6800 0.5100 0.0000 C 0 0 0 0 0 0 -2.6800 -0.5100 0.0000 C 0 0 0 0 0 0 -1.8200 -1.0000 0.0000 C 0 0 0 0 0 0 -3.5500 -1.0200 0.0000 Br 0 0 0 0 0 0 0.3300 -1.7700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 19 2 0 10 11 1 0 10 17 2 0 11 12 1 0 11 14 2 0 12 13 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 M END > (132) ST002940 > (132) C15H10BrNO2 > (132) 316.153930664063 > (132) > (132) 2 > (132) D > (132) 8 > (132) MyriaScreenII > (132) http://myriascreen.com/ > (132) c1ccc(N2C(c3cc(Br)ccc3C2=O)=O)c(C)c1 > (132) 5-bromo-2-(2-methylphenyl)benzo[c]azolidine-1,3-dione > (132) 3 > (132) 4 > (132) 0 > (132) -3.94674038887024 > (132) 2.32492733001709 > (132) 2 > (132) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 5.1300 1.7400 0.0000 C 0 0 0 0 0 0 4.8600 0.7900 0.0000 C 0 0 0 0 0 0 3.9100 0.5000 0.0000 C 0 0 0 0 0 0 3.7200 -0.4600 0.0000 C 0 0 0 0 0 0 2.7500 -0.7900 0.0000 C 0 0 0 0 0 0 2.0200 -0.1400 0.0000 C 0 0 0 0 0 0 2.2100 0.8400 0.0000 C 0 0 0 0 0 0 3.1400 1.1600 0.0000 C 0 0 0 0 0 0 1.0800 -0.4600 0.0000 N 0 0 0 0 0 0 0.4200 0.3100 0.0000 C 0 0 0 0 0 0 -0.5700 0.2600 0.0000 N 0 0 0 0 0 0 -1.1500 -0.5300 0.0000 C 0 0 0 0 0 0 -2.1100 -0.2200 0.0000 C 0 0 0 0 0 0 -2.1100 0.7900 0.0000 C 0 0 0 0 0 0 -1.1500 1.1000 0.0000 C 0 0 0 0 0 0 -0.8100 2.0700 0.0000 O 0 0 0 0 0 0 -2.9700 1.2900 0.0000 C 0 0 0 0 0 0 -3.8400 0.7900 0.0000 C 0 0 0 0 0 0 -3.8400 -0.2200 0.0000 C 0 0 0 0 0 0 -2.9700 -0.7200 0.0000 C 0 0 0 0 0 0 -4.6900 -0.7200 0.0000 N 0 0 0 0 0 0 -4.7400 -1.7200 0.0000 O 0 0 0 0 0 0 -5.6300 -0.3200 0.0000 O 0 0 0 0 0 0 -0.9000 -1.4700 0.0000 O 0 0 0 0 0 0 0.8900 -1.4400 0.0000 C 0 0 0 0 0 0 1.7100 -2.0700 0.0000 C 0 0 0 0 0 0 0.0100 -1.8900 0.0000 O 0 0 0 0 0 0 5.6300 0.1800 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 28 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 9 25 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 1 0 12 24 2 0 13 14 1 0 13 20 2 0 14 15 1 0 14 17 2 0 15 16 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 21 23 1 0 25 26 1 0 25 27 2 0 M CHG 2 21 1 23 -1 M END > (133) ST002944 > (133) C19H15N3O6 > (133) 381.3447265625 > (133) > (133) 2 > (133) E > (133) 8 > (133) MyriaScreenII > (133) http://myriascreen.com/ > (133) CC(c1ccc(N(CN2C(c3cc([N+]([O-])=O)ccc3C2=O)=O)C(=O)C)cc1)=O > (133) N-(4-acetylphenyl)-N-[(5-nitro-1,3-dioxobenzo[c]azolidin-2-yl)methyl]acetamide > (133) 9 > (133) 4 > (133) 2 > (133) -3.61121034622192 > (133) -0.304342418909073 > (133) 6 > (133) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 2.9400 -1.3600 0.0000 C 0 0 0 0 0 0 3.5800 -0.6300 0.0000 C 0 0 0 0 0 0 3.2200 0.3400 0.0000 C 0 0 0 0 0 0 2.2600 0.5100 0.0000 C 0 0 0 0 0 0 1.6300 -0.2600 0.0000 C 0 0 0 0 0 0 1.9700 -1.1900 0.0000 C 0 0 0 0 0 0 0.6300 -0.2300 0.0000 N 0 0 0 0 0 0 0.0500 -1.0500 0.0000 C 0 0 0 0 0 0 -0.9100 -0.7500 0.0000 C 0 0 0 0 0 0 -0.9100 0.2600 0.0000 C 0 0 0 0 0 0 0.0500 0.5800 0.0000 C 0 0 0 0 0 0 0.3200 1.5300 0.0000 O 0 0 0 0 0 0 -1.7800 0.7700 0.0000 C 0 0 0 0 0 0 -2.6400 0.2500 0.0000 C 0 0 0 0 0 0 -2.6400 -0.7300 0.0000 C 0 0 0 0 0 0 -1.7800 -1.2400 0.0000 C 0 0 0 0 0 0 -3.5800 -1.2100 0.0000 Br 0 0 0 0 0 0 0.3700 -2.0300 0.0000 O 0 0 0 0 0 0 2.0900 1.4400 0.0000 C 0 0 0 0 0 0 2.9200 2.0300 0.0000 O 0 0 0 0 0 0 1.2300 1.9300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 19 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 18 2 0 9 10 1 0 9 16 2 0 10 11 1 0 10 13 2 0 11 12 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 19 20 1 0 19 21 2 0 M END > (134) ST002947 > (134) C15H8BrNO4 > (134) 346.136871337891 > (134) > (134) 2 > (134) F > (134) 8 > (134) MyriaScreenII > (134) http://myriascreen.com/ > (134) c1ccc(c(N2C(c3cc(Br)ccc3C2=O)=O)c1)C(=O)O > (134) 2-(5-bromo-1,3-dioxobenzo[c]azolidin-2-yl)benzoic acid > (134) 5 > (134) 4 > (134) 2 > (134) -3.66175293922424 > (134) 1.72381961345673 > (134) 4 > (134) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -4.5600 -0.0100 0.0000 C 0 0 0 0 0 0 -4.5600 -1.0200 0.0000 C 0 0 0 0 0 0 -3.6900 -1.5200 0.0000 C 0 0 0 0 0 0 -2.8300 -1.0200 0.0000 C 0 0 0 0 0 0 -1.8700 -1.3100 0.0000 C 0 0 0 0 0 0 -1.5400 -2.2900 0.0000 O 0 0 0 0 0 0 -1.3100 -0.4900 0.0000 N 0 0 0 0 0 0 -1.8700 0.2900 0.0000 C 0 0 0 0 0 0 -2.8300 -0.0100 0.0000 C 0 0 0 0 0 0 -3.6900 0.4800 0.0000 C 0 0 0 0 0 0 -1.5200 1.2600 0.0000 O 0 0 0 0 0 0 -0.3100 -0.4600 0.0000 C 0 0 0 0 0 0 0.1400 0.4400 0.0000 C 0 0 0 0 0 0 1.1500 0.4600 0.0000 C 0 0 0 0 0 0 1.6800 -0.4100 0.0000 C 0 0 0 0 0 0 2.6600 -0.3600 0.0000 C 0 0 0 0 0 0 3.0900 0.5200 0.0000 C 0 0 0 0 0 0 2.5400 1.3600 0.0000 C 0 0 0 0 0 0 3.0200 2.2600 0.0000 C 0 0 0 0 0 0 3.9900 2.2900 0.0000 N 0 0 0 0 0 0 4.5600 1.4400 0.0000 C 0 0 0 0 0 0 4.0700 0.5500 0.0000 C 0 0 0 0 0 0 1.2000 -1.2900 0.0000 C 0 0 0 0 0 0 0.2000 -1.3000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 10 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 11 2 0 9 10 2 0 12 13 1 0 12 24 2 0 13 14 2 0 14 15 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 1 0 M END > (135) ST002952 > (135) C20H14N2O2 > (135) 314.343444824219 > (135) > (135) 2 > (135) G > (135) 8 > (135) MyriaScreenII > (135) http://myriascreen.com/ > (135) c1cc2C(N(C(c2cc1)=O)c1ccc(cc1)Cc1ccncc1)=O > (135) 2-[4-(4-pyridylmethyl)phenyl]benzo[c]azolidine-1,3-dione > (135) 4 > (135) 4 > (135) 0 > (135) -4.12145709991455 > (135) 1.89373433589935 > (135) 2 > (135) 0 $$$$ 12131116032D http://www.chemnavigator.com 32 34 0 0 0 0 0 0 0 0999 V2000 1.9900 -0.8800 0.0000 C 0 0 0 0 0 0 2.5100 -0.0100 0.0000 C 0 0 0 0 0 0 3.5100 -0.0100 0.0000 C 0 0 0 0 0 0 3.9900 -0.8800 0.0000 C 0 0 0 0 0 0 3.5100 -1.7400 0.0000 C 0 0 0 0 0 0 2.5100 -1.7400 0.0000 C 0 0 0 0 0 0 3.9900 -2.6100 0.0000 N 0 0 0 0 0 0 4.9900 -2.6100 0.0000 O 0 0 0 0 0 0 3.5100 -3.4700 0.0000 O 0 0 0 0 0 0 1.9900 0.8500 0.0000 N 0 0 0 0 0 0 2.5100 1.7400 0.0000 C 0 0 0 0 0 0 1.9900 2.6100 0.0000 C 0 0 0 0 0 0 0.9900 2.6100 0.0000 N 0 0 0 0 0 0 0.5100 3.4700 0.0000 C 0 0 0 0 0 0 -0.4900 3.4700 0.0000 C 0 0 0 0 0 0 -0.9800 2.6100 0.0000 N 0 0 0 0 0 0 -0.4900 1.7400 0.0000 C 0 0 0 0 0 0 0.5100 1.7400 0.0000 C 0 0 0 0 0 0 -1.9800 2.6100 0.0000 C 0 0 0 0 0 0 -2.4900 1.7400 0.0000 C 0 0 0 0 0 0 -3.4700 1.7400 0.0000 O 0 0 0 0 0 0 -1.9800 0.8500 0.0000 N 0 0 0 0 0 0 -2.4900 -0.0100 0.0000 C 0 0 0 0 0 0 -3.4700 -0.0100 0.0000 C 0 0 0 0 0 0 -3.9800 -0.8800 0.0000 C 0 0 0 0 0 0 -3.4700 -1.7400 0.0000 C 0 0 0 0 0 0 -2.4900 -1.7400 0.0000 C 0 0 0 0 0 0 -1.9800 -0.8800 0.0000 C 0 0 0 0 0 0 -3.9800 -2.6100 0.0000 N 0 0 0 0 0 0 -3.4700 -3.4700 0.0000 O 0 0 0 0 0 0 -4.9900 -2.6100 0.0000 O 0 0 0 0 0 0 3.5100 1.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 11 12 1 0 11 32 2 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 19 1 0 17 18 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 23 28 2 0 24 25 2 0 25 26 1 0 26 27 2 0 26 29 1 0 27 28 1 0 29 30 2 0 29 31 1 0 M CHG 4 7 1 9 -1 29 1 31 -1 M END > (136) ST003099 > (136) C20H22N6O6 > (136) 442.431518554688 > (136) > (136) 2 > (136) H > (136) 8 > (136) MyriaScreenII > (136) http://myriascreen.com/ > (136) c1cc([N+]([O-])=O)ccc1NC(CN1CCN(CC(Nc2ccc([N+]([O-])=O)cc2)=O)CC1)=O > (136) N-(4-nitrophenyl)-2-(4-{[N-(4-nitrophenyl)carbamoyl]methyl}piperazinyl)acetami de > (136) 12 > (136) 4 > (136) 2 > (136) -3.9355149269104 > (136) 0.71357923746109 > (136) 6 > (136) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 2.9800 0.5700 0.0000 C 0 0 0 0 0 0 2.1100 0.0700 0.0000 C 0 0 0 0 0 0 2.1100 -0.9700 0.0000 C 0 0 0 0 0 0 1.2500 -1.4700 0.0000 C 0 0 0 0 0 0 0.3900 -0.9700 0.0000 C 0 0 0 0 0 0 0.3900 0.0700 0.0000 C 0 0 0 0 0 0 1.2500 0.5700 0.0000 C 0 0 0 0 0 0 -0.4700 0.6700 0.0000 O 0 0 0 0 0 0 -1.3800 0.2100 0.0000 C 0 0 0 0 0 0 -2.2000 0.7500 0.0000 C 0 0 0 0 0 0 -3.0600 0.3000 0.0000 C 0 0 0 0 0 0 -3.1100 -0.7000 0.0000 C 0 0 0 0 0 0 -3.9700 -1.2000 0.0000 C 0 0 0 0 0 0 -4.7900 -0.6100 0.0000 C 0 0 0 0 0 0 -4.7400 0.3400 0.0000 C 0 0 0 0 0 0 -3.8800 0.8000 0.0000 C 0 0 0 0 0 0 -2.1500 1.7000 0.0000 O 0 0 0 0 0 0 2.9800 -1.4700 0.0000 N 0 0 0 0 0 0 3.8400 -0.9700 0.0000 C 0 0 0 0 0 0 3.8400 0.0700 0.0000 C 0 0 0 0 0 0 4.5700 -1.7000 0.0000 C 0 0 0 0 0 0 4.7900 -0.7000 0.0000 C 0 0 0 0 0 0 2.9800 1.5700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 2 0 1 23 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 18 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 17 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 M END > (137) ST003336 > (137) C20H21NO2 > (137) 307.392272949219 > (137) > (137) 2 > (137) A > (137) 9 > (137) MyriaScreenII > (137) http://myriascreen.com/ > (137) C=1(c2c(ccc(OCC(=O)c3ccccc3)c2)NC(C1)(C)C)C > (137) 1-phenyl-2-(2,2,4-trimethyl(6-1,2-dihydroquinolyloxy))ethan-1-one > (137) 3 > (137) 4 > (137) 3 > (137) -4.93248271942139 > (137) 4.99507522583008 > (137) 2 > (137) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 34 0 0 1 0 0 0 0 0999 V2000 -0.6800 0.2600 0.0000 C 0 0 2 0 0 0 0.0700 0.8700 0.0000 C 0 0 2 0 0 0 -0.1900 1.0900 0.0000 H 0 0 0 0 0 0 0.0700 1.8700 0.0000 C 0 0 0 0 0 0 0.9300 2.3800 0.0000 C 0 0 0 0 0 0 1.8000 1.8700 0.0000 C 0 0 0 0 0 0 1.8000 0.8700 0.0000 C 0 0 0 0 0 0 0.9300 0.3700 0.0000 N 0 0 0 0 0 0 0.6800 -0.6200 0.0000 C 0 0 2 0 0 0 1.2400 -0.9500 0.0000 H 0 0 0 0 0 0 -0.3000 -0.7100 0.0000 C 0 0 1 0 0 0 0.0400 -1.2700 0.0000 H 0 0 0 0 0 0 -0.7800 -1.5700 0.0000 C 0 0 0 0 0 0 -1.7800 -1.5700 0.0000 C 0 0 0 0 0 0 -2.2800 -2.4600 0.0000 C 0 0 0 0 0 0 -1.7900 -3.3300 0.0000 C 0 0 0 0 0 0 -0.7700 -3.3300 0.0000 C 0 0 0 0 0 0 -0.2600 -2.4300 0.0000 C 0 0 0 0 0 0 -2.2600 -0.7300 0.0000 F 0 0 0 0 0 0 1.5500 -0.4900 0.0000 C 0 0 0 0 0 0 2.1800 -1.4300 0.0000 N 0 0 0 0 0 0 2.3800 0.2200 0.0000 O 0 0 0 0 0 0 2.6500 2.3800 0.0000 C 0 0 0 0 0 0 3.5400 1.9800 0.0000 N 0 0 0 0 0 0 2.6700 3.3800 0.0000 O 0 0 0 0 0 0 -1.3800 1.1500 0.0000 C 0 0 0 0 0 0 -0.6100 1.5700 0.0000 O 0 0 0 0 0 0 -1.0600 2.5300 0.0000 C 0 0 0 0 0 0 -1.3600 3.5000 0.0000 C 0 0 0 0 0 0 -2.2200 1.3500 0.0000 O 0 0 0 0 0 0 -1.6400 -0.5000 0.0000 C 0 0 0 0 0 0 -1.8300 -0.6900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 26 1 0 1 31 1 1 2 3 1 1 2 4 1 0 2 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 23 1 0 7 8 1 0 9 8 1 0 9 10 1 6 9 11 1 0 9 20 1 0 11 12 1 1 11 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 20 21 1 0 20 22 2 0 23 24 1 0 23 25 2 0 26 27 1 0 26 30 2 0 27 28 1 0 28 29 1 0 31 32 3 0 M END > (138) ST003392 > (138) C20H19FN4O4 > (138) 398.393829345703 > (138) > (138) 2 > (138) B > (138) 9 > (138) MyriaScreenII > (138) http://myriascreen.com/ > (138) c1ccc([C@@H]2[C@@]([C@H]3(N(C=C(C=C3)C(=O)N)[C@H]2C(=O)N))(C(=O)OCC)C#N)c(F)c1 > (138) ethyl (1S,2S,8aS,3R)-3,6-dicarbamoyl-1-cyano-2-(2-fluorophenyl)-1,2,3,8a-tetra hydroindolizinecarboxylate > (138) 8 > (138) 4 > (138) 3 > (138) -3.58951449394226 > (138) 0.655786275863647 > (138) 4 > (138) 4 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 4.3900 -1.3100 0.0000 C 0 0 0 0 0 0 4.8900 -0.4000 0.0000 C 0 0 0 0 0 0 4.3900 0.4500 0.0000 C 0 0 0 0 0 0 3.3900 0.4500 0.0000 N 0 0 0 0 0 0 2.8900 -0.4300 0.0000 C 0 0 0 0 0 0 3.3900 -1.3100 0.0000 C 0 0 0 0 0 0 2.8900 -2.1800 0.0000 Cl 0 0 0 0 0 0 2.8900 1.3200 0.0000 S 0 0 0 0 0 0 2.0100 0.8100 0.0000 C 0 0 0 0 0 0 1.1600 1.3100 0.0000 C 0 0 0 0 0 0 0.3000 0.8100 0.0000 C 0 0 0 0 0 0 0.3000 -0.1900 0.0000 C 0 0 0 0 0 0 -0.5800 -0.6800 0.0000 C 0 0 0 0 0 0 -0.5800 -1.6900 0.0000 O 0 0 0 0 0 0 -1.4400 -0.1900 0.0000 N 0 0 0 0 0 0 -2.2800 -0.6800 0.0000 C 0 0 0 0 0 0 -3.1500 -0.1900 0.0000 C 0 0 0 0 0 0 -4.0200 -0.7000 0.0000 C 0 0 0 0 0 0 -4.8900 -1.2100 0.0000 F 0 0 0 0 0 0 -4.5300 0.1700 0.0000 F 0 0 0 0 0 0 -3.5100 -1.5800 0.0000 F 0 0 0 0 0 0 -3.1500 0.8000 0.0000 C 0 0 0 0 0 0 -2.2800 1.3100 0.0000 C 0 0 0 0 0 0 -1.4400 0.8100 0.0000 C 0 0 0 0 0 0 1.1600 -0.6800 0.0000 C 0 0 0 0 0 0 2.0100 -0.1800 0.0000 C 0 0 0 0 0 0 2.3900 2.1800 0.0000 O 0 0 0 0 0 0 3.7600 1.8100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 8 27 2 0 8 28 2 0 9 10 1 0 9 26 2 0 10 11 2 0 11 12 1 0 12 13 1 0 12 25 2 0 13 14 2 0 13 15 1 0 15 16 1 0 15 24 1 0 16 17 1 0 17 18 1 0 17 22 1 0 18 19 1 0 18 20 1 0 18 21 1 0 22 23 1 0 23 24 1 0 25 26 1 0 M END > (139) ST003770 > (139) C18H22ClF3N2O3S > (139) 438.898254394531 > (139) > (139) 2 > (139) C > (139) 9 > (139) MyriaScreenII > (139) http://myriascreen.com/ > (139) C1CCN(S(c2ccc(C(N3CC(C(F)(F)F)CCC3)=O)cc2)(=O)=O)CC1Cl > (139) 4-[(3-chloropiperidyl)sulfonyl]phenyl 3-(trifluoromethyl)piperidyl ketone > (139) 5 > (139) 4 > (139) 0 > (139) -4.87278938293457 > (139) 3.62155199050903 > (139) 3 > (139) 0 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 1.7000 -0.6500 0.0000 C 0 0 0 0 0 0 2.0000 0.2900 0.0000 C 0 0 0 0 0 0 1.3400 1.0100 0.0000 C 0 0 0 0 0 0 0.6800 1.7600 0.0000 F 0 0 0 0 0 0 2.0800 1.7000 0.0000 F 0 0 0 0 0 0 0.5900 0.3500 0.0000 F 0 0 0 0 0 0 3.0000 0.4900 0.0000 O 0 0 0 0 0 0 2.3600 -1.4200 0.0000 C 0 0 0 0 0 0 3.3500 -1.2000 0.0000 C 0 0 0 0 0 0 4.0200 -1.9200 0.0000 C 0 0 0 0 0 0 4.9800 -1.7200 0.0000 C 0 0 0 0 0 0 5.2900 -0.7900 0.0000 C 0 0 0 0 0 0 4.6200 -0.0100 0.0000 C 0 0 0 0 0 0 3.6500 -0.2400 0.0000 C 0 0 0 0 0 0 2.0000 -2.3600 0.0000 O 0 0 0 0 0 0 0.7000 -0.8700 0.0000 C 0 0 0 0 0 0 0.0600 -0.1000 0.0000 C 0 0 0 0 0 0 0.3700 0.8400 0.0000 C 0 0 0 0 0 0 -0.4300 1.4200 0.0000 C 0 0 0 0 0 0 -1.2300 0.8400 0.0000 C 0 0 0 0 0 0 -2.2000 1.1200 0.0000 C 0 0 0 0 0 0 -2.9100 0.4300 0.0000 C 0 0 0 0 0 0 -3.8500 0.7000 0.0000 C 0 0 0 0 0 0 -4.5700 -0.0100 0.0000 C 0 0 0 0 0 0 -5.2900 -0.7300 0.0000 F 0 0 0 0 0 0 -5.2900 0.7000 0.0000 F 0 0 0 0 0 0 -3.8800 -0.7300 0.0000 F 0 0 0 0 0 0 -4.1300 1.6700 0.0000 C 0 0 0 0 0 0 -3.4100 2.3600 0.0000 C 0 0 0 0 0 0 -2.4400 2.0800 0.0000 C 0 0 0 0 0 0 -0.9400 -0.1000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 16 2 0 2 3 1 0 2 7 2 0 3 4 1 0 3 5 1 0 3 6 1 0 8 9 1 0 8 15 2 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 16 17 1 0 17 18 2 0 17 31 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 31 1 0 21 22 2 0 21 30 1 0 22 23 1 0 23 24 1 0 23 28 2 0 24 25 1 0 24 26 1 0 24 27 1 0 28 29 1 0 29 30 2 0 M END > (140) ST003875 > (140) C22H12F6O3 > (140) 438.325897216797 > (140) > (140) 2 > (140) D > (140) 9 > (140) MyriaScreenII > (140) http://myriascreen.com/ > (140) C(/C(C(F)(F)F)=O)(C(=O)c1ccccc1)=C/c1oc(c2cc(C(F)(F)F)ccc2)cc1 > (140) 4,4,4-trifluoro-1-phenyl-2-({5-[3-(trifluoromethyl)phenyl](2-furyl)}methylene) butane-1,3-dione > (140) 3 > (140) 4 > (140) 4 > (140) -5.2943172454834 > (140) 5.4787278175354 > (140) 3 > (140) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 36 0 0 0 0 0 0 0 0999 V2000 0.1800 -2.2300 0.0000 C 0 0 0 0 0 0 1.0500 -1.7100 0.0000 C 0 0 0 0 0 0 1.0300 -0.7000 0.0000 C 0 0 0 0 0 0 0.1500 -0.2200 0.0000 C 0 0 0 0 0 0 -0.6900 -0.7400 0.0000 C 0 0 0 0 0 0 -0.7000 -1.7400 0.0000 C 0 0 0 0 0 0 -1.5700 -0.2500 0.0000 N 0 0 0 0 0 0 -1.6100 0.7300 0.0000 C 0 0 0 0 0 0 -2.5600 1.0700 0.0000 C 0 0 0 0 0 0 -3.1400 0.3400 0.0000 C 0 0 0 0 0 0 -2.5400 -0.6400 0.0000 C 0 0 0 0 0 0 -2.8500 -1.4300 0.0000 O 0 0 0 0 0 0 -4.0700 0.4500 0.0000 C 0 0 0 0 0 0 -4.4900 1.3200 0.0000 C 0 0 0 0 0 0 -3.8900 2.1200 0.0000 C 0 0 0 0 0 0 -2.9500 1.9700 0.0000 C 0 0 0 0 0 0 -3.1700 0.8900 0.0000 C 0 0 0 0 0 0 -0.7900 1.3200 0.0000 O 0 0 0 0 0 0 1.8900 -0.2100 0.0000 N 0 0 0 0 0 0 2.0900 0.8500 0.0000 C 0 0 0 0 0 0 3.2300 0.8500 0.0000 C 0 0 0 0 0 0 3.5200 -0.0500 0.0000 C 0 0 0 0 0 0 2.7200 -0.6900 0.0000 C 0 0 0 0 0 0 2.8000 -1.6900 0.0000 O 0 0 0 0 0 0 4.5200 -0.2000 0.0000 C 0 0 0 0 0 0 5.1400 0.5400 0.0000 C 0 0 0 0 0 0 4.7800 1.4700 0.0000 C 0 0 0 0 0 0 3.8200 1.6000 0.0000 C 0 0 0 0 0 0 3.6900 0.5900 0.0000 C 0 0 0 0 0 0 1.5800 1.5400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 19 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 18 2 0 9 10 1 0 9 16 1 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 16 17 1 0 19 20 1 0 19 23 1 0 20 21 1 0 20 30 2 0 21 22 1 0 21 28 1 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 1 0 25 29 1 0 26 27 2 0 27 28 1 0 28 29 1 0 M END > (141) ST003958 > (141) C24H20N2O4 > (141) 400.433868408203 > (141) > (141) 2 > (141) E > (141) 9 > (141) MyriaScreenII > (141) http://myriascreen.com/ > (141) c1cc(N2C(C3C4C=CC(C3C2=O)C4)=O)cc(N2C(C3C4C=CC(C3C2=O)C4)=O)c1 > (141) 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.0<2,6>]dec-8-en-4-yl)phenyl]-4-azatricyclo [5.2.1.0<2,6>]dec-8-ene-3,5-dione > (141) 6 > (141) 4 > (141) 0 > (141) -5.53806018829346 > (141) 5.60130023956299 > (141) 4 > (141) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 4.4400 0.3000 0.0000 C 0 0 0 0 0 0 3.7200 -0.1100 0.0000 C 0 0 0 0 0 0 2.8000 -0.0300 0.0000 C 0 0 0 0 0 0 2.2800 0.8600 0.0000 C 0 0 0 0 0 0 1.2400 0.8700 0.0000 C 0 0 0 0 0 0 0.7300 0.0000 0.0000 C 0 0 0 0 0 0 1.2300 -0.9000 0.0000 C 0 0 0 0 0 0 2.2700 -0.9200 0.0000 C 0 0 0 0 0 0 -0.2900 0.0100 0.0000 N 0 0 0 0 0 0 -0.8200 -0.8100 0.0000 C 0 0 0 0 0 0 -1.8600 -0.6000 0.0000 C 0 0 0 0 0 0 -2.0100 0.3300 0.0000 C 0 0 0 0 0 0 -0.9600 0.8900 0.0000 C 0 0 0 0 0 0 -0.8200 1.7600 0.0000 O 0 0 0 0 0 0 -2.9100 0.7300 0.0000 C 0 0 0 0 0 0 -3.7200 0.1500 0.0000 C 0 0 0 0 0 0 -3.5800 -0.8400 0.0000 C 0 0 0 0 0 0 -2.6700 -1.2200 0.0000 C 0 0 0 0 0 0 -2.3000 -0.1200 0.0000 C 0 0 0 0 0 0 -4.3500 -1.5500 0.0000 Br 0 0 0 0 0 0 -4.3700 0.6500 0.0000 Br 0 0 0 0 0 0 -0.4400 -1.7600 0.0000 O 0 0 0 0 0 0 3.6900 -0.9300 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 1 0 9 13 1 0 10 11 1 0 10 22 2 0 11 12 1 0 11 18 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 15 19 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 20 1 0 18 19 1 0 M END > (142) ST003970 > (142) C17H15Br2NO3 > (142) 441.119049072266 > (142) > (142) 2 > (142) F > (142) 9 > (142) MyriaScreenII > (142) http://myriascreen.com/ > (142) CC(c1ccc(N2C(C3C4C(Br)C(C(C3C2=O)C4)Br)=O)cc1)=O > (142) 1-acetyl-4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.0<2,6>]dec-4-yl)benzene > (142) 4 > (142) 4 > (142) 0 > (142) -4.91047430038452 > (142) 4.60469579696655 > (142) 3 > (142) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 23 0 0 0 0 0 0 0 0999 V2000 -4.3300 -0.0200 0.0000 C 0 0 0 0 0 0 -5.2400 -0.5500 0.0000 C 0 0 0 0 0 0 -5.2400 -1.5400 0.0000 F 0 0 0 0 0 0 -6.1000 -0.0400 0.0000 F 0 0 0 0 0 0 -3.4700 0.4600 0.0000 C 0 0 0 0 0 0 -2.6100 0.0000 0.0000 O 0 0 0 0 0 0 -1.7300 0.4900 0.0000 C 0 0 0 0 0 0 -0.9000 0.0300 0.0000 C 0 0 0 0 0 0 -0.0400 0.4900 0.0000 C 0 0 0 0 0 0 0.8300 0.0300 0.0000 C 0 0 0 0 0 0 1.7400 0.5400 0.0000 C 0 0 0 0 0 0 1.7100 1.5400 0.0000 O 0 0 0 0 0 0 2.6200 0.0200 0.0000 N 0 0 0 0 0 0 3.4800 0.5100 0.0000 C 0 0 0 0 0 0 4.3400 0.0200 0.0000 C 0 0 0 0 0 0 4.3400 -1.0000 0.0000 C 0 0 0 0 0 0 5.2000 -1.5200 0.0000 C 0 0 0 0 0 0 6.1000 -1.0000 0.0000 C 0 0 0 0 0 0 6.0700 -0.0300 0.0000 C 0 0 0 0 0 0 5.2000 0.5100 0.0000 C 0 0 0 0 0 0 -1.7300 1.4800 0.0000 O 0 0 0 0 0 0 -3.8200 -0.8900 0.0000 F 0 0 0 0 0 0 -4.8500 0.8300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 22 1 0 1 23 1 0 2 3 1 0 2 4 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 21 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (143) ST004085 > (143) C15H17F4NO3 > (143) 335.298522949219 > (143) > (143) 2 > (143) G > (143) 9 > (143) MyriaScreenII > (143) http://myriascreen.com/ > (143) C(C(F)F)(COC(=O)CCCC(NCc1ccccc1)=O)(F)F > (143) 2,2,3,3-tetrafluoropropyl 4-[N-benzylcarbamoyl]butanoate > (143) 4 > (143) 4 > (143) 9 > (143) -3.79495406150818 > (143) 1.93448555469513 > (143) 3 > (143) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 24 0 0 0 0 0 0 0 0999 V2000 -3.9100 -0.2000 0.0000 C 0 0 0 0 0 0 -4.7900 -0.6600 0.0000 C 0 0 0 0 0 0 -5.6800 -0.1400 0.0000 F 0 0 0 0 0 0 -4.8200 -1.6400 0.0000 F 0 0 0 0 0 0 -3.0300 0.2700 0.0000 C 0 0 0 0 0 0 -2.1500 -0.2300 0.0000 O 0 0 0 0 0 0 -1.2800 0.2700 0.0000 C 0 0 0 0 0 0 -0.4100 -0.2700 0.0000 C 0 0 0 0 0 0 0.4200 0.2300 0.0000 C 0 0 0 0 0 0 1.3000 -0.3100 0.0000 C 0 0 0 0 0 0 2.2000 0.2200 0.0000 C 0 0 0 0 0 0 2.2200 1.1800 0.0000 O 0 0 0 0 0 0 3.0700 -0.3000 0.0000 N 0 0 0 0 0 0 3.9500 0.2300 0.0000 C 0 0 0 0 0 0 4.8200 -0.2800 0.0000 C 0 0 0 0 0 0 5.6800 0.2200 0.0000 C 0 0 0 0 0 0 5.6800 1.2100 0.0000 C 0 0 0 0 0 0 4.8200 1.7200 0.0000 C 0 0 0 0 0 0 3.9300 1.2100 0.0000 C 0 0 0 0 0 0 4.8200 -1.2700 0.0000 O 0 0 0 0 0 0 3.9500 -1.7200 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 O 0 0 0 0 0 0 -4.3900 0.6800 0.0000 F 0 0 0 0 0 0 -3.4200 -1.0900 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 4 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 22 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 20 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 1 0 M END > (144) ST004094 > (144) C15H17F4NO4 > (144) 351.297943115234 > (144) > (144) 2 > (144) H > (144) 9 > (144) MyriaScreenII > (144) http://myriascreen.com/ > (144) C(C(F)F)(COC(=O)CCCC(Nc1c(OC)cccc1)=O)(F)F > (144) 2,2,3,3-tetrafluoropropyl 4-[N-(2-methoxyphenyl)carbamoyl]butanoate > (144) 5 > (144) 4 > (144) 9 > (144) -3.97753190994263 > (144) 2.59365344047546 > (144) 4 > (144) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.7400 0.0300 0.0000 C 0 0 0 0 0 0 -1.3100 0.8600 0.0000 C 0 0 0 0 0 0 -2.2600 0.5400 0.0000 C 0 0 0 0 0 0 -2.2600 -0.4500 0.0000 C 0 0 0 0 0 0 -3.2100 -0.7600 0.0000 C 0 0 0 0 0 0 -3.7900 0.0300 0.0000 C 0 0 0 0 0 0 -3.2100 0.8600 0.0000 C 0 0 0 0 0 0 -1.3100 -0.7600 0.0000 S 0 0 0 0 0 0 -0.9800 1.8200 0.0000 C 0 0 0 0 0 0 -0.0100 2.0200 0.0000 O 0 0 0 0 0 0 0.6400 1.2700 0.0000 C 0 0 0 0 0 0 1.6100 1.4700 0.0000 C 0 0 0 0 0 0 -1.6600 2.5700 0.0000 O 0 0 0 0 0 0 0.2800 0.0300 0.0000 N 0 0 0 0 0 0 0.7700 -0.8300 0.0000 C 0 0 0 0 0 0 1.7900 -0.8300 0.0000 C 0 0 0 0 0 0 2.3000 -1.6900 0.0000 C 0 0 0 0 0 0 3.2900 -1.6900 0.0000 C 0 0 0 0 0 0 3.7900 -0.8300 0.0000 C 0 0 0 0 0 0 3.2900 0.0300 0.0000 C 0 0 0 0 0 0 2.3000 0.0300 0.0000 C 0 0 0 0 0 0 1.7600 -2.5700 0.0000 Cl 0 0 0 0 0 0 0.2800 -1.6900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 8 1 0 1 14 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 1 0 14 15 1 0 15 16 1 0 15 23 2 0 16 17 2 0 16 21 1 0 17 18 1 0 17 22 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (145) ST004116 > (145) C17H16ClNO3S > (145) 349.837677001953 > (145) > (145) 2 > (145) A > (145) 10 > (145) MyriaScreenII > (145) http://myriascreen.com/ > (145) c1(c(c2CCCc2s1)C(=O)OCC)NC(c1c(Cl)cccc1)=O > (145) ethyl 2-[(2-chlorophenyl)carbonylamino]-4,5,6-trihydrocyclopenta[2,1-b]thiophe ne-3-carboxylate > (145) 4 > (145) 4 > (145) 4 > (145) -4.97959566116333 > (145) 5.17832517623901 > (145) 3 > (145) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 -2.5200 4.6400 0.0000 C 0 0 0 0 0 0 -3.3900 4.2400 0.0000 C 0 0 0 0 0 0 -3.5000 3.2500 0.0000 C 0 0 0 0 0 0 -2.7000 2.6600 0.0000 N 0 0 0 0 0 0 -1.7800 3.0800 0.0000 C 0 0 0 0 0 0 -1.6900 4.0700 0.0000 C 0 0 0 0 0 0 -2.7900 1.6600 0.0000 S 0 0 0 0 0 0 -2.8800 0.6500 0.0000 C 0 0 0 0 0 0 -2.0800 0.0700 0.0000 C 0 0 0 0 0 0 -2.1900 -0.9200 0.0000 C 0 0 0 0 0 0 -1.3500 -1.5100 0.0000 C 0 0 0 0 0 0 -0.4400 -1.1000 0.0000 O 0 0 0 0 0 0 -1.4400 -2.5100 0.0000 O 0 0 0 0 0 0 -0.6200 -3.0800 0.0000 C 0 0 0 0 0 0 -0.7200 -4.0700 0.0000 C 0 0 0 0 0 0 0.1100 -4.6400 0.0000 C 0 0 0 0 0 0 0.9700 -4.2400 0.0000 C 0 0 0 0 0 0 1.0800 -3.2500 0.0000 C 0 0 0 0 0 0 0.2800 -2.6600 0.0000 C 0 0 0 0 0 0 2.0100 -2.8500 0.0000 N 0 0 0 0 0 0 2.1400 -1.8600 0.0000 C 0 0 0 0 0 0 3.0500 -1.4500 0.0000 C 0 0 0 0 0 0 3.1700 -0.4600 0.0000 C 0 0 0 0 0 0 4.1500 -0.2600 0.0000 C 0 0 0 0 0 0 4.6300 -1.1300 0.0000 C 0 0 0 0 0 0 3.9600 -1.8700 0.0000 O 0 0 0 0 0 0 1.3300 -1.2700 0.0000 O 0 0 0 0 0 0 -3.1100 -1.3300 0.0000 C 0 0 0 0 0 0 -3.9200 -0.7400 0.0000 C 0 0 0 0 0 0 -3.7900 0.2500 0.0000 C 0 0 0 0 0 0 -4.6300 0.8500 0.0000 Br 0 0 0 0 0 0 -3.7900 1.7500 0.0000 O 0 0 0 0 0 0 -1.7800 1.5600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 7 32 2 0 7 33 2 0 8 9 2 0 8 30 1 0 9 10 1 0 10 11 1 0 10 28 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 21 27 2 0 22 23 2 0 22 26 1 0 23 24 1 0 24 25 2 0 25 26 1 0 28 29 1 0 29 30 2 0 30 31 1 0 M END > (146) ST004338 > (146) C23H21BrN2O6S > (146) 533.399597167969 > (146) > (146) 2 > (146) B > (146) 10 > (146) MyriaScreenII > (146) http://myriascreen.com/ > (146) C1CCN(S(c2cc(C(Oc3cc(NC(c4occc4)=O)ccc3)=O)ccc2Br)(=O)=O)CC1 > (146) 3-(2-furylcarbonylamino)phenyl 4-bromo-3-(piperidylsulfonyl)benzoate > (146) 8 > (146) 3 > (146) 5 > (146) -5.43122863769531 > (146) 4.57346677780151 > (146) 6 > (146) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 1.7900 -0.9400 0.0000 C 0 0 0 0 0 0 2.2600 -0.0800 0.0000 C 0 0 0 0 0 0 3.2400 -0.3000 0.0000 C 0 0 0 0 0 0 3.3700 -1.2900 0.0000 C 0 0 0 0 0 0 4.2600 -1.7800 0.0000 C 0 0 0 0 0 0 2.4600 -1.6900 0.0000 S 0 0 0 0 0 0 3.9900 0.3700 0.0000 C 0 0 0 0 0 0 1.9000 0.8600 0.0000 C 0 0 0 0 0 0 1.4900 1.7800 0.0000 N 0 0 0 0 0 0 0.7600 -0.9400 0.0000 N 0 0 0 0 0 0 0.2500 -0.0800 0.0000 C 0 0 0 0 0 0 -0.7400 -0.0800 0.0000 C 0 0 0 0 0 0 -1.2500 0.7700 0.0000 C 0 0 0 0 0 0 -2.2400 0.7700 0.0000 C 0 0 0 0 0 0 -2.7500 1.6400 0.0000 C 0 0 0 0 0 0 -3.7500 1.6400 0.0000 C 0 0 0 0 0 0 -4.2600 0.7700 0.0000 C 0 0 0 0 0 0 -3.7500 -0.0800 0.0000 C 0 0 0 0 0 0 -2.7500 -0.0800 0.0000 C 0 0 0 0 0 0 0.7600 0.7700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 8 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 6 1 0 8 9 3 0 10 11 1 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (147) ST004359 > (147) C16H16N2OS > (147) 284.381927490234 > (147) > (147) 2 > (147) C > (147) 10 > (147) MyriaScreenII > (147) http://myriascreen.com/ > (147) c1(c(c(C)c(s1)C)C#N)NC(=O)CCc1ccccc1 > (147) N-(3-cyano-4,5-dimethyl(2-thienyl))-3-phenylpropanamide > (147) 3 > (147) 4 > (147) 2 > (147) -4.41297292709351 > (147) 3.85300993919373 > (147) 1 > (147) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.7600 3.0300 0.0000 C 0 0 0 0 0 0 -3.2500 2.1700 0.0000 C 0 0 0 0 0 0 -2.7600 1.3000 0.0000 C 0 0 0 0 0 0 -1.7600 1.3000 0.0000 C 0 0 0 0 0 0 -1.2600 2.1700 0.0000 C 0 0 0 0 0 0 -0.2600 2.1700 0.0000 C 0 0 0 0 0 0 0.2400 3.0300 0.0000 O 0 0 0 0 0 0 0.2400 1.3000 0.0000 N 0 0 0 0 0 0 1.2600 1.3000 0.0000 N 0 0 0 0 0 0 1.7600 0.4400 0.0000 C 0 0 0 0 0 0 1.2600 -0.4200 0.0000 C 0 0 0 0 0 0 1.7600 -1.2900 0.0000 C 0 0 0 0 0 0 2.7500 -1.2900 0.0000 C 0 0 0 0 0 0 3.2600 -0.4200 0.0000 C 0 0 0 0 0 0 2.7500 0.4400 0.0000 C 0 0 0 0 0 0 3.2600 -2.1700 0.0000 N 0 0 0 0 0 0 4.2600 -2.1700 0.0000 O 0 0 0 0 0 0 2.7500 -3.0300 0.0000 O 0 0 0 0 0 0 -1.7600 3.0300 0.0000 C 0 0 0 0 0 0 -4.2600 2.1700 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 19 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 19 2 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 2 0 16 18 1 0 M CHG 2 16 1 18 -1 M END > (148) ST004382 > (148) C13H10BrN3O3 > (148) 336.144805908203 > (148) > (148) 2 > (148) D > (148) 10 > (148) MyriaScreenII > (148) http://myriascreen.com/ > (148) c1cc(C(NNc2ccc([N+]([O-])=O)cc2)=O)ccc1Br > (148) (4-bromophenyl)-N-[(4-nitrophenyl)amino]carboxamide > (148) 6 > (148) 4 > (148) 1 > (148) -3.8675479888916 > (148) 2.95161056518555 > (148) 3 > (148) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.5000 0.4100 0.0000 C 0 0 0 0 0 0 -1.5300 0.4100 0.0000 C 0 0 0 0 0 0 -2.0000 -0.4600 0.0000 C 0 0 0 0 0 0 -3.0100 -0.4600 0.0000 C 0 0 0 0 0 0 -3.5000 0.3700 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -2.0300 1.2600 0.0000 C 0 0 0 0 0 0 -4.5400 0.3700 0.0000 Cl 0 0 0 0 0 0 -0.0100 1.3000 0.0000 O 0 0 0 0 0 0 0.0200 -0.4500 0.0000 O 0 0 0 0 0 0 1.0100 -0.4400 0.0000 C 0 0 0 0 0 0 1.5200 -1.3000 0.0000 C 0 0 0 0 0 0 2.5000 -1.2800 0.0000 C 0 0 0 0 0 0 2.9800 -0.4000 0.0000 C 0 0 0 0 0 0 4.0100 -0.4000 0.0000 C 0 0 0 0 0 0 4.5000 0.4700 0.0000 C 0 0 0 0 0 0 4.5400 -1.2800 0.0000 O 0 0 0 0 0 0 2.4700 0.4200 0.0000 C 0 0 0 0 0 0 1.4800 0.4200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 10 11 1 0 11 12 1 0 11 19 2 0 12 13 2 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 15 17 2 0 18 19 1 0 M END > (149) ST004407 > (149) C15H11ClO3 > (149) 274.703247070313 > (149) > (149) 2 > (149) E > (149) 10 > (149) MyriaScreenII > (149) http://myriascreen.com/ > (149) C(Oc1ccc(C(=O)C)cc1)(c1ccc(cc1)Cl)=O > (149) 4-acetylphenyl 4-chlorobenzoate > (149) 3 > (149) 4 > (149) 1 > (149) -4.46438217163086 > (149) 4.27089548110962 > (149) 3 > (149) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -0.4800 0.9100 0.0000 C 0 0 0 0 0 0 0.5100 0.9100 0.0000 C 0 0 0 0 0 0 1.0000 1.7500 0.0000 N 0 0 0 0 0 0 1.9800 1.7500 0.0000 O 0 0 0 0 0 0 1.0000 0.0500 0.0000 N 0 0 0 0 0 0 2.0500 0.0400 0.0000 C 0 0 0 0 0 0 2.5200 0.9400 0.0000 C 0 0 0 0 0 0 3.5000 0.9400 0.0000 C 0 0 0 0 0 0 4.0300 0.1100 0.0000 C 0 0 0 0 0 0 3.5400 -0.7900 0.0000 C 0 0 0 0 0 0 2.5600 -0.7900 0.0000 C 0 0 0 0 0 0 1.9300 -1.8300 0.0000 Cl 0 0 0 0 0 0 3.9900 1.8300 0.0000 Cl 0 0 0 0 0 0 -0.9700 1.7700 0.0000 N 0 0 0 0 0 0 -1.9500 1.7700 0.0000 O 0 0 0 0 0 0 -1.0800 0.0700 0.0000 N 0 0 0 0 0 0 -2.0500 0.0700 0.0000 C 0 0 0 0 0 0 -2.5400 0.9100 0.0000 C 0 0 0 0 0 0 -3.5300 0.9100 0.0000 C 0 0 0 0 0 0 -4.0100 0.0700 0.0000 C 0 0 0 0 0 0 -3.5100 -0.7900 0.0000 C 0 0 0 0 0 0 -2.5400 -0.7900 0.0000 C 0 0 0 0 0 0 -2.0500 -1.6400 0.0000 Cl 0 0 0 0 0 0 -4.0300 1.7500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 16 1 0 2 3 2 0 2 5 1 0 3 4 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 14 15 1 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 19 24 1 0 20 21 2 0 21 22 1 0 22 23 1 0 M END > (150) ST004471 > (150) C14H10Cl4N4O2 > (150) 408.069946289063 > (150) > (150) 2 > (150) F > (150) 10 > (150) MyriaScreenII > (150) http://myriascreen.com/ > (150) C(/C(Nc1cc(Cl)ccc1Cl)=N\O)(Nc1cc(Cl)ccc1Cl)=N\O > (150) (2,5-dichlorophenyl){2-[(2,5-dichlorophenyl)amino]-1,2-di(hydroxyimino)ethyl}a mine > (150) 6 > (150) 3 > (150) 3 > (150) -5.01861190795898 > (150) 6.16423892974854 > (150) 2 > (150) 4 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.3600 0.4600 0.0000 C 0 0 0 0 0 0 -1.3700 0.4600 0.0000 C 0 0 0 0 0 0 -1.8700 -0.3900 0.0000 C 0 0 0 0 0 0 -2.8900 -0.3900 0.0000 C 0 0 0 0 0 0 -3.3900 0.4600 0.0000 C 0 0 0 0 0 0 -2.8900 1.3400 0.0000 C 0 0 0 0 0 0 -1.8700 1.3100 0.0000 C 0 0 0 0 0 0 -1.4000 -1.3100 0.0000 O 0 0 0 0 0 0 -0.3900 -1.3400 0.0000 C 0 0 0 0 0 0 0.1400 -0.4200 0.0000 O 0 0 0 0 0 0 0.1000 1.3100 0.0000 N 0 0 0 0 0 0 1.1200 1.3100 0.0000 C 0 0 0 0 0 0 1.6200 0.4600 0.0000 C 0 0 0 0 0 0 2.6000 0.6800 0.0000 C 0 0 0 0 0 0 3.3900 0.0500 0.0000 C 0 0 0 0 0 0 2.7000 1.6200 0.0000 O 0 0 0 0 0 0 1.8100 2.0400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 M END > (151) ST004821 > (151) C12H12N2O3 > (151) 232.238952636719 > (151) > (151) 2 > (151) G > (151) 10 > (151) MyriaScreenII > (151) http://myriascreen.com/ > (151) C(c1c(OC)cccc1)(Nc1noc(c1)C)=O > (151) (2-methoxyphenyl)-N-(5-methylisoxazol-3-yl)carboxamide > (151) 5 > (151) 4 > (151) 2 > (151) -3.56719183921814 > (151) 2.19152307510376 > (151) 3 > (151) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 -1.3700 0.7100 0.0000 C 0 0 0 0 0 0 -0.5100 0.2100 0.0000 C 0 0 0 0 0 0 0.3500 -0.3100 0.0000 C 0 0 0 0 0 0 0.3500 -1.3300 0.0000 C 0 0 0 0 0 0 1.2100 -1.8000 0.0000 C 0 0 0 0 0 0 2.0600 -1.3000 0.0000 C 0 0 0 0 0 0 2.0600 -0.3200 0.0000 C 0 0 0 0 0 0 1.2100 0.1900 0.0000 C 0 0 0 0 0 0 0.0000 1.0800 0.0000 C 0 0 0 0 0 0 0.9800 1.0700 0.0000 C 0 0 0 0 0 0 1.4800 1.9300 0.0000 C 0 0 0 0 0 0 1.0000 2.7700 0.0000 C 0 0 0 0 0 0 0.0000 2.7700 0.0000 C 0 0 0 0 0 0 -0.4800 1.9200 0.0000 C 0 0 0 0 0 0 -1.0200 -0.6600 0.0000 N 0 0 0 0 0 0 -0.3900 -1.9200 0.0000 C 0 0 0 0 0 0 0.5800 -2.0500 0.0000 C 0 0 0 0 0 0 0.9600 -2.9300 0.0000 C 0 0 0 0 0 0 0.3800 -3.7100 0.0000 C 0 0 0 0 0 0 -0.6000 -3.6200 0.0000 C 0 0 0 0 0 0 -0.9700 -2.6900 0.0000 C 0 0 0 0 0 0 0.8100 -4.6100 0.0000 C 0 0 0 0 0 0 1.9500 -3.0700 0.0000 C 0 0 0 0 0 0 -1.3700 1.7000 0.0000 O 0 0 0 0 0 0 -2.2100 0.2100 0.0000 N 0 0 0 0 0 0 -3.0700 0.6700 0.0000 C 0 0 0 0 0 0 -3.9100 0.1500 0.0000 C 0 0 0 0 0 0 -4.7800 0.6400 0.0000 C 0 0 0 0 0 0 -4.8000 1.6200 0.0000 C 0 0 0 0 0 0 -3.9500 2.1300 0.0000 C 0 0 0 0 0 0 -3.0900 1.6500 0.0000 C 0 0 0 0 0 0 -5.6700 2.1000 0.0000 C 0 0 0 0 0 0 -5.6600 0.1500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 24 2 0 1 25 1 0 2 3 1 0 2 9 1 0 2 15 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 22 1 0 20 21 2 0 25 26 1 0 26 27 2 0 26 31 1 0 27 28 1 0 28 29 2 0 28 33 1 0 29 30 1 0 29 32 1 0 30 31 2 0 M END > (152) ST004847 > (152) C30H30N2O > (152) 434.581085205078 > (152) > (152) 2 > (152) H > (152) 10 > (152) MyriaScreenII > (152) http://myriascreen.com/ > (152) C(C(Nc1cc(C)c(cc1)C)(c1ccccc1)c1ccccc1)(Nc1cc(C)c(cc1)C)=O > (152) N-(3,4-dimethylphenyl)-2-[(3,4-dimethylphenyl)amino]-2,2-diphenylacetamide > (152) 3 > (152) 3 > (152) 2 > (152) -6.6042685508728 > (152) 8.38791561126709 > (152) 1 > (152) 2 $$$$ 12131116032D http://www.chemnavigator.com 35 38 0 0 0 0 0 0 0 0999 V2000 -4.3200 0.3000 0.0000 C 0 0 0 0 0 0 -5.1800 -0.1900 0.0000 C 0 0 0 0 0 0 -6.0500 0.3300 0.0000 O 0 0 0 0 0 0 -6.9400 -0.1600 0.0000 C 0 0 0 0 0 0 -7.8000 0.3300 0.0000 C 0 0 0 0 0 0 -8.6800 -0.1600 0.0000 C 0 0 0 0 0 0 -8.6800 -1.1600 0.0000 C 0 0 0 0 0 0 -7.8000 -1.6700 0.0000 C 0 0 0 0 0 0 -6.9400 -1.1600 0.0000 C 0 0 0 0 0 0 -4.3200 1.2900 0.0000 O 0 0 0 0 0 0 -3.4500 -0.1900 0.0000 N 0 0 0 0 0 0 -2.6000 0.3000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.1900 0.0000 C 0 0 0 0 0 0 -0.8600 0.3000 0.0000 C 0 0 0 0 0 0 -0.8600 1.2900 0.0000 C 0 0 0 0 0 0 0.0300 1.7800 0.0000 C 0 0 0 0 0 0 0.8900 1.2600 0.0000 C 0 0 0 0 0 0 0.8900 0.2700 0.0000 C 0 0 0 0 0 0 1.7600 -0.2200 0.0000 C 0 0 0 0 0 0 2.6200 0.2400 0.0000 C 0 0 0 0 0 0 2.6200 1.2500 0.0000 C 0 0 0 0 0 0 1.7600 1.7500 0.0000 C 0 0 0 0 0 0 3.4900 -0.3000 0.0000 N 0 0 0 0 0 0 4.3600 0.2200 0.0000 C 0 0 0 0 0 0 5.2200 -0.3000 0.0000 C 0 0 0 0 0 0 6.0800 0.2200 0.0000 O 0 0 0 0 0 0 6.9500 -0.3000 0.0000 C 0 0 0 0 0 0 6.9500 -1.2900 0.0000 C 0 0 0 0 0 0 7.8200 -1.7800 0.0000 C 0 0 0 0 0 0 8.6800 -1.2900 0.0000 C 0 0 0 0 0 0 8.6800 -0.3000 0.0000 C 0 0 0 0 0 0 7.8200 0.2200 0.0000 C 0 0 0 0 0 0 4.3600 1.2200 0.0000 O 0 0 0 0 0 0 -1.7300 1.7800 0.0000 C 0 0 0 0 0 0 -2.6000 1.2900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 11 12 1 0 12 13 1 0 12 35 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 34 1 0 16 17 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 23 1 0 21 22 1 0 23 24 1 0 24 25 1 0 24 33 2 0 25 26 1 0 26 27 1 0 27 28 1 0 27 32 2 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 34 35 1 0 M END > (153) ST004869 > (153) C29H38N2O4 > (153) 478.631805419922 > (153) > (153) 2 > (153) A > (153) 11 > (153) MyriaScreenII > (153) http://myriascreen.com/ > (153) C(NC1CCC(CC2CCC(NC(=O)COc3ccccc3)CC2)CC1)(=O)COc1ccccc1 > (153) 2-phenoxy-N-(4-{[4-(2-phenoxyacetylamino)cyclohexyl]methyl}cyclohexyl)acetamid e > (153) 6 > (153) 3 > (153) 8 > (153) -6.36752367019653 > (153) 7.30250549316406 > (153) 4 > (153) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 3.5800 -0.0500 0.0000 C 0 0 0 0 0 0 3.5800 0.9600 0.0000 C 0 0 0 0 0 0 4.5400 1.2700 0.0000 C 0 0 0 0 0 0 4.8700 2.2000 0.0000 C 0 0 0 0 0 0 5.0900 0.4700 0.0000 O 0 0 0 0 0 0 4.5400 -0.3500 0.0000 N 0 0 0 0 0 0 2.7000 -0.5500 0.0000 N 0 0 0 0 0 0 1.8200 -0.0500 0.0000 C 0 0 0 0 0 0 0.9700 -0.5500 0.0000 C 0 0 0 0 0 0 0.1000 -0.0700 0.0000 C 0 0 0 0 0 0 -0.7600 -0.5700 0.0000 C 0 0 0 0 0 0 -1.6300 -0.1000 0.0000 O 0 0 0 0 0 0 -2.5000 -0.6000 0.0000 C 0 0 0 0 0 0 -2.5000 -1.5900 0.0000 C 0 0 0 0 0 0 -1.6100 -2.0800 0.0000 C 0 0 0 0 0 0 -3.3500 -2.1100 0.0000 C 0 0 0 0 0 0 -4.2200 -1.6300 0.0000 C 0 0 0 0 0 0 -4.2300 -0.6300 0.0000 C 0 0 0 0 0 0 -3.4000 -0.1200 0.0000 C 0 0 0 0 0 0 -5.0900 -2.2000 0.0000 Cl 0 0 0 0 0 0 1.8200 0.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 7 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 21 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 19 2 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 M END > (154) ST004879 > (154) C15H17ClN2O3 > (154) 308.764373779297 > (154) > (154) 2 > (154) B > (154) 11 > (154) MyriaScreenII > (154) http://myriascreen.com/ > (154) c1(noc(c1)C)NC(=O)CCCOc1c(cc(cc1)Cl)C > (154) 4-(4-chloro-2-methylphenoxy)-N-(5-methylisoxazol-3-yl)butanamide > (154) 5 > (154) 4 > (154) 5 > (154) -4.43363237380981 > (154) 3.98442673683167 > (154) 3 > (154) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -0.9000 1.0800 0.0000 C 0 0 0 0 0 0 -0.8800 2.0800 0.0000 C 0 0 0 0 0 0 -1.7400 2.6000 0.0000 O 0 0 0 0 0 0 -0.0100 2.5500 0.0000 N 0 0 0 0 0 0 0.9100 2.2400 0.0000 C 0 0 0 0 0 0 1.5000 3.0300 0.0000 C 0 0 0 0 0 0 0.9600 3.8400 0.0000 C 0 0 0 0 0 0 0.0000 3.5600 0.0000 C 0 0 0 0 0 0 -0.0600 0.6000 0.0000 C 0 0 0 0 0 0 -0.0600 -0.4100 0.0000 C 0 0 0 0 0 0 0.8200 -0.9200 0.0000 C 0 0 0 0 0 0 0.8200 -1.9200 0.0000 C 0 0 0 0 0 0 1.7000 -2.4100 0.0000 C 0 0 0 0 0 0 2.5500 -1.9000 0.0000 C 0 0 0 0 0 0 2.5500 -0.8900 0.0000 C 0 0 0 0 0 0 1.6700 -0.3800 0.0000 C 0 0 0 0 0 0 3.4600 -2.3800 0.0000 O 0 0 0 0 0 0 3.4900 -3.4100 0.0000 C 0 0 0 0 0 0 1.7000 -3.4100 0.0000 O 0 0 0 0 0 0 2.5500 -3.9300 0.0000 C 0 0 0 0 0 0 -0.9000 -0.9200 0.0000 N 0 0 0 0 0 0 -1.7600 -0.4100 0.0000 C 0 0 0 0 0 0 -1.7600 0.6000 0.0000 C 0 0 0 0 0 0 -2.6400 1.0800 0.0000 C 0 0 0 0 0 0 -3.4900 0.6000 0.0000 C 0 0 0 0 0 0 -3.4900 -0.4100 0.0000 C 0 0 0 0 0 0 -2.6400 -0.9200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 23 2 0 2 3 2 0 2 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 2 0 10 11 1 0 10 21 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 13 19 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 19 20 1 0 21 22 2 0 22 23 1 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (155) ST004889 > (155) C22H22N2O3 > (155) 362.428375244141 > (155) > (155) 2 > (155) C > (155) 11 > (155) MyriaScreenII > (155) http://myriascreen.com/ > (155) c1(C(N2CCCC2)=O)cc(c2cc(OC)c(cc2)OC)nc2c1cccc2 > (155) 2-(3,4-dimethoxyphenyl)(4-quinolyl) pyrrolidinyl ketone > (155) 5 > (155) 4 > (155) 4 > (155) -5.11038589477539 > (155) 4.40804290771484 > (155) 3 > (155) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.4900 0.8800 0.0000 C 0 0 0 0 0 0 -0.9800 0.0400 0.0000 C 0 0 0 0 0 0 -1.9800 0.0400 0.0000 C 0 0 0 0 0 0 -2.5100 -0.8500 0.0000 C 0 0 0 0 0 0 -2.0100 -1.7200 0.0000 C 0 0 0 0 0 0 -2.5100 -2.5900 0.0000 C 0 0 0 0 0 0 -3.5100 -2.5900 0.0000 C 0 0 0 0 0 0 -4.0100 -1.7200 0.0000 C 0 0 0 0 0 0 -3.5100 -0.8500 0.0000 C 0 0 0 0 0 0 -0.9800 1.7500 0.0000 O 0 0 0 0 0 0 0.5100 0.8800 0.0000 N 0 0 0 0 0 0 1.0100 1.7200 0.0000 C 0 0 0 0 0 0 2.0100 1.7200 0.0000 C 0 0 0 0 0 0 2.5100 2.5900 0.0000 C 0 0 0 0 0 0 3.5100 2.5900 0.0000 N 0 0 0 0 0 0 4.0100 1.7200 0.0000 C 0 0 0 0 0 0 3.5100 0.8500 0.0000 C 0 0 0 0 0 0 2.5100 0.8500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (156) ST004896 > (156) C15H16N2O > (156) 240.304916381836 > (156) > (156) 2 > (156) D > (156) 11 > (156) MyriaScreenII > (156) http://myriascreen.com/ > (156) C(NCc1cnccc1)(=O)CCc1ccccc1 > (156) 3-phenyl-N-(3-pyridylmethyl)propanamide > (156) 3 > (156) 4 > (156) 4 > (156) -3.57208061218262 > (156) 1.48866677284241 > (156) 1 > (156) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.3000 1.7700 0.0000 C 0 0 0 0 0 0 -0.4200 1.2700 0.0000 C 0 0 0 0 0 0 -0.4200 0.2600 0.0000 C 0 0 0 0 0 0 0.4400 -0.2400 0.0000 N 0 0 0 0 0 0 1.3000 0.2600 0.0000 C 0 0 0 0 0 0 2.1700 -0.2800 0.0000 C 0 0 0 0 0 0 3.0800 0.2400 0.0000 O 0 0 0 0 0 0 2.1700 -1.2800 0.0000 N 0 0 0 0 0 0 3.0300 -1.7700 0.0000 C 0 0 0 0 0 0 3.0300 -2.7800 0.0000 C 0 0 0 0 0 0 3.9000 -3.2700 0.0000 C 0 0 0 0 0 0 4.7500 -2.7800 0.0000 C 0 0 0 0 0 0 4.7500 -1.7700 0.0000 N 0 0 0 0 0 0 3.9000 -1.2800 0.0000 C 0 0 0 0 0 0 1.3000 1.2700 0.0000 C 0 0 0 0 0 0 0.4400 1.7500 0.0000 C 0 0 0 0 0 0 -1.2700 2.7800 0.0000 O 0 0 0 0 0 0 -2.1800 1.2700 0.0000 N 0 0 0 0 0 0 -3.0400 1.7700 0.0000 C 0 0 0 0 0 0 -3.9000 1.2900 0.0000 C 0 0 0 0 0 0 -4.7500 1.7700 0.0000 C 0 0 0 0 0 0 -4.7500 2.7800 0.0000 C 0 0 0 0 0 0 -3.9000 3.2700 0.0000 N 0 0 0 0 0 0 -3.0400 2.7800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 18 1 0 2 3 1 0 2 16 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 15 2 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (157) ST004917 > (157) C17H13N5O2 > (157) 319.322723388672 > (157) > (157) 2 > (157) E > (157) 11 > (157) MyriaScreenII > (157) http://myriascreen.com/ > (157) C(c1cnc(C(Nc2cnccc2)=O)cc1)(Nc1cnccc1)=O > (157) N-(3-pyridyl)[6-(N-(3-pyridyl)carbamoyl)(3-pyridyl)]carboxamide > (157) 7 > (157) 4 > (157) 2 > (157) -3.20774698257446 > (157) -0.255566477775574 > (157) 2 > (157) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.8000 -0.8900 0.0000 C 0 0 0 0 0 0 2.4700 -1.6300 0.0000 C 0 0 0 0 0 0 3.3500 -1.2100 0.0000 C 0 0 0 0 0 0 4.2300 -1.7000 0.0000 C 0 0 0 0 0 0 3.2800 -0.2300 0.0000 O 0 0 0 0 0 0 2.2900 -0.0100 0.0000 N 0 0 0 0 0 0 0.7700 -0.9200 0.0000 N 0 0 0 0 0 0 0.2800 -0.0400 0.0000 C 0 0 0 0 0 0 -0.7200 -0.0400 0.0000 C 0 0 0 0 0 0 -1.2100 0.8200 0.0000 C 0 0 0 0 0 0 -2.2200 0.8200 0.0000 C 0 0 0 0 0 0 -2.7300 1.7000 0.0000 C 0 0 0 0 0 0 -3.7100 1.7000 0.0000 C 0 0 0 0 0 0 -4.2300 0.8200 0.0000 C 0 0 0 0 0 0 -3.7400 -0.0100 0.0000 C 0 0 0 0 0 0 -2.7300 -0.0400 0.0000 C 0 0 0 0 0 0 0.7700 0.8200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 7 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (158) ST004925 > (158) C13H14N2O2 > (158) 230.26643371582 > (158) > (158) 2 > (158) F > (158) 11 > (158) MyriaScreenII > (158) http://myriascreen.com/ > (158) c1(noc(c1)C)NC(=O)CCc1ccccc1 > (158) N-(5-methylisoxazol-3-yl)-3-phenylpropanamide > (158) 4 > (158) 4 > (158) 2 > (158) -3.78343462944031 > (158) 2.73492240905762 > (158) 2 > (158) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.5900 -0.3900 0.0000 C 0 0 0 0 0 0 -1.1800 0.4400 0.0000 C 0 0 0 0 0 0 -2.1200 0.1400 0.0000 C 0 0 0 0 0 0 -2.1200 -0.8700 0.0000 C 0 0 0 0 0 0 -3.0000 -1.4000 0.0000 C 0 0 0 0 0 0 -3.8800 -0.8700 0.0000 C 0 0 0 0 0 0 -3.8800 0.1400 0.0000 C 0 0 0 0 0 0 -3.0000 0.6100 0.0000 C 0 0 0 0 0 0 -1.1800 -1.1800 0.0000 S 0 0 0 0 0 0 -0.8300 1.4000 0.0000 Cl 0 0 0 0 0 0 0.3900 -0.3900 0.0000 C 0 0 0 0 0 0 0.8900 0.4400 0.0000 O 0 0 0 0 0 0 0.8900 -1.2700 0.0000 N 0 0 0 0 0 0 1.8900 -1.2700 0.0000 C 0 0 0 0 0 0 2.3900 -0.4200 0.0000 C 0 0 0 0 0 0 3.3900 -0.4200 0.0000 C 0 0 0 0 0 0 3.8800 0.4400 0.0000 C 0 0 0 0 0 0 3.3700 1.3000 0.0000 C 0 0 0 0 0 0 2.3700 1.3000 0.0000 N 0 0 0 0 0 0 1.8900 0.4300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 9 1 0 1 11 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (159) ST004941 > (159) C15H11ClN2OS > (159) 302.783905029297 > (159) > (159) 2 > (159) G > (159) 11 > (159) MyriaScreenII > (159) http://myriascreen.com/ > (159) c1(sc2ccccc2c1Cl)C(NCc1cnccc1)=O > (159) (3-chlorobenzo[b]thiophen-2-yl)-N-(3-pyridylmethyl)carboxamide > (159) 3 > (159) 4 > (159) 3 > (159) -4.28230953216553 > (159) 3.22714018821716 > (159) 1 > (159) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.3200 -0.0900 0.0000 C 0 0 0 0 0 0 0.1700 -1.0800 0.0000 C 0 0 0 0 0 0 -0.7200 -1.5300 0.0000 N 0 0 0 0 0 0 -0.7600 -2.5400 0.0000 C 0 0 0 0 0 0 -1.6400 -3.0000 0.0000 C 0 0 0 0 0 0 -2.5000 -2.4600 0.0000 C 0 0 0 0 0 0 -2.4500 -1.4600 0.0000 C 0 0 0 0 0 0 -1.5600 -0.9900 0.0000 C 0 0 0 0 0 0 1.0400 -1.5300 0.0000 O 0 0 0 0 0 0 1.7700 -0.8400 0.0000 C 0 0 0 0 0 0 2.7400 -1.0400 0.0000 C 0 0 0 0 0 0 1.3100 0.0600 0.0000 N 0 0 0 0 0 0 -0.3800 0.6400 0.0000 P 0 0 0 0 0 0 0.3400 1.3500 0.0000 O 0 0 0 0 0 0 0.0900 2.3000 0.0000 C 0 0 0 0 0 0 0.7900 3.0000 0.0000 C 0 0 0 0 0 0 -1.0800 1.3500 0.0000 O 0 0 0 0 0 0 -2.0400 1.0900 0.0000 C 0 0 0 0 0 0 -2.7400 1.8100 0.0000 C 0 0 0 0 0 0 -1.0800 -0.0600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 13 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 12 2 0 13 14 1 0 13 17 1 0 13 20 2 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 1 0 M END > (160) ST005008 > (160) C13H23N2O4P > (160) 302.310455322266 > (160) > (160) 2 > (160) H > (160) 11 > (160) MyriaScreenII > (160) http://myriascreen.com/ > (160) c1(c(oc(n1)C)N1CCCCC1)P(=O)(OCC)OCC > (160) diethoxy(2-methyl-5-piperidyl(1,3-oxazol-4-yl))phosphino-1-one > (160) 6 > (160) 4 > (160) 5 > (160) -3.74256110191345 > (160) 1.43969094753265 > (160) 4 > (160) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.8400 -1.7000 0.0000 S 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 0.2400 0.0000 C 0 0 0 0 0 0 -3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 -4.2100 0.2400 0.0000 C 0 0 0 0 0 0 -4.2100 1.2100 0.0000 C 0 0 0 0 0 0 -3.3700 1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 1.2100 0.0000 C 0 0 0 0 0 0 -5.0500 1.7000 0.0000 F 0 0 0 0 0 0 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 2.5200 0.2400 0.0000 C 0 0 0 0 0 0 3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 3.3700 -1.2100 0.0000 C 0 0 0 0 0 0 4.2100 -1.7000 0.0000 C 0 0 0 0 0 0 5.0500 -1.2100 0.0000 C 0 0 0 0 0 0 5.0500 -0.2400 0.0000 C 0 0 0 0 0 0 4.2100 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 O 0 0 0 0 0 0 0.8400 -1.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 13 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (161) L122688 > (161) C17H13FN2O2S > (161) 328.366912841797 > (161) > (161) 3 > (161) A > (161) 2 > (161) MyriaScreenII > (161) http://myriascreen.com/ > (161) s1c(n(c(c1)c1ccc(cc1)F)NC(Cc1ccccc1)=O)=O > (161) N-[4-(4-fluorophenyl)-2-oxo(1,3-thiazolin-3-yl)]-2-phenylacetamide > (161) 4 > (161) 4 > (161) 2 > (161) -4.19956207275391 > (161) 2.82192802429199 > (161) 2 > (161) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -2.7300 2.2000 0.0000 N 0 0 0 0 0 0 -2.7300 1.2200 0.0000 C 0 0 0 0 0 0 -1.8900 0.7300 0.0000 N 0 0 0 0 0 0 -1.0400 1.2200 0.0000 C 0 0 0 0 0 0 -1.0400 2.2000 0.0000 C 0 0 0 0 0 0 -1.8900 2.6900 0.0000 C 0 0 0 0 0 0 -1.8900 3.6600 0.0000 O 0 0 0 0 0 0 0.6500 2.2000 0.0000 N 0 0 0 0 0 0 0.6500 1.2200 0.0000 C 0 0 0 0 0 0 -0.2000 0.7300 0.0000 N 0 0 0 0 0 0 -0.2000 -0.2400 0.0000 C 0 0 0 0 0 0 0.6500 -0.7300 0.0000 C 0 0 0 0 0 0 0.6500 -1.7100 0.0000 C 0 0 0 0 0 0 -0.2000 -2.2000 0.0000 C 0 0 0 0 0 0 -0.2000 -3.1800 0.0000 C 0 0 0 0 0 0 0.6500 -3.6600 0.0000 C 0 0 0 0 0 0 1.5000 -3.1800 0.0000 C 0 0 0 0 0 0 1.5000 -2.2000 0.0000 C 0 0 0 0 0 0 1.5000 -0.2400 0.0000 O 0 0 0 0 0 0 1.6300 1.2200 0.0000 N 0 0 0 0 0 0 2.1200 0.3800 0.0000 C 0 0 0 0 0 0 3.0900 0.3800 0.0000 C 0 0 0 0 0 0 3.5800 1.2200 0.0000 C 0 0 0 0 0 0 3.0900 2.0700 0.0000 C 0 0 0 0 0 0 2.1200 2.0700 0.0000 C 0 0 0 0 0 0 -1.8900 -0.2400 0.0000 C 0 0 0 0 0 0 -3.5800 0.7300 0.0000 O 0 0 0 0 0 0 -3.5800 2.6900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 28 1 0 2 3 1 0 2 27 2 0 3 4 1 0 3 26 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 20 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 19 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 1 0 20 25 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (162) L122831 > (162) C20H23N5O3 > (162) 381.434509277344 > (162) > (162) 3 > (162) B > (162) 2 > (162) MyriaScreenII > (162) http://myriascreen.com/ > (162) n1(c(n(c2c(c1=O)nc(n2CC(c1ccccc1)=O)N1CCCCC1)C)=O)C > (162) 1,3-dimethyl-9-(2-oxo-2-phenylethyl)-8-piperidyl-1,3-dihydropurine-2,6-dione > (162) 8 > (162) 4 > (162) 2 > (162) -4.55023670196533 > (162) 2.34068965911865 > (162) 3 > (162) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.7600 -0.8700 0.0000 N 0 0 0 0 0 0 -1.5100 -0.4400 0.0000 C 0 0 0 0 0 0 -1.5100 0.4400 0.0000 N 0 0 0 0 0 0 0.0000 0.4400 0.0000 C 0 0 0 0 0 0 -0.0100 -0.4400 0.0000 C 0 0 0 0 0 0 0.7600 0.8700 0.0000 C 0 0 0 0 0 0 1.5100 0.4400 0.0000 S 0 0 0 0 0 0 2.2700 0.8700 0.0000 C 0 0 0 0 0 0 2.2700 1.7500 0.0000 C 0 0 0 0 0 0 0.7600 1.7500 0.0000 C 0 0 0 0 0 0 -2.2700 -0.8700 0.0000 C 0 0 0 0 0 0 -2.2700 -1.7500 0.0000 C 0 0 0 0 0 0 -0.7600 -1.7500 0.0000 C 0 0 0 0 0 0 1.4500 -0.6600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 12 13 1 0 M END > (163) L123528 > (163) C10H11ClN2S > (163) 226.729522705078 > (163) > (163) 3 > (163) C > (163) 2 > (163) MyriaScreenII > (163) http://myriascreen.com/ > (163) n12c(nc(c1)c1sccc1)CCC2.Cl > (163) 2-pyrrolidino[1,2-a]imidazol-2-ylthiophene, chloride > (163) 2 > (163) 4 > (163) 1 > (163) -4.13173961639404 > (163) 3.85364270210266 > (163) 0 > (163) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -3.8000 0.7300 0.0000 N 0 0 0 0 0 0 -4.6400 1.2200 0.0000 N 0 0 0 0 0 0 -4.6400 2.1900 0.0000 N 0 0 0 0 0 0 -2.9500 2.1900 0.0000 N 0 0 0 0 0 0 -2.9600 1.2200 0.0000 C 0 0 0 0 0 0 -2.1200 0.7300 0.0000 S 0 0 0 0 0 0 -1.2700 1.2200 0.0000 C 0 0 0 0 0 0 -0.4300 0.7300 0.0000 C 0 0 0 0 0 0 0.4200 1.2100 0.0000 N 0 0 0 0 0 0 1.2600 0.7300 0.0000 C 0 0 0 0 0 0 1.2600 -0.2500 0.0000 C 0 0 0 0 0 0 2.1100 -0.7400 0.0000 C 0 0 0 0 0 0 2.9500 -0.2500 0.0000 C 0 0 0 0 0 0 2.9500 0.7300 0.0000 C 0 0 0 0 0 0 2.1100 1.2100 0.0000 C 0 0 0 0 0 0 3.8000 1.2100 0.0000 O 0 0 0 0 0 0 4.6400 0.7300 0.0000 C 0 0 0 0 0 0 4.6400 -0.2500 0.0000 C 0 0 0 0 0 0 3.8000 -0.7400 0.0000 O 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 O 0 0 0 0 0 0 -3.8000 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6400 -0.7300 0.0000 C 0 0 0 0 0 0 -4.6400 -1.7100 0.0000 C 0 0 0 0 0 0 -3.8000 -2.1900 0.0000 C 0 0 0 0 0 0 -2.9500 -1.7100 0.0000 C 0 0 0 0 0 0 -2.9500 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 19 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (164) L123897 > (164) C17H15N5O3S > (164) 369.403991699219 > (164) > (164) 3 > (164) D > (164) 2 > (164) MyriaScreenII > (164) http://myriascreen.com/ > (164) n1(nnnc1SCC(Nc1ccc2c(c1)OCCO2)=O)c1ccccc1 > (164) N-(2H,3H-benzo[e]1,4-dioxin-6-yl)-2-(1-phenyl(1,2,3,4-tetraazol-5-ylthio))acet amide > (164) 8 > (164) 4 > (164) 3 > (164) -4.54589176177979 > (164) 3.53991317749023 > (164) 3 > (164) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 O 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 2.2500 0.0000 O 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 2.2500 0.0000 O 0 0 0 0 0 0 0.0000 -0.7500 0.0000 N 0 0 0 0 0 0 0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 N 0 0 0 0 0 0 2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 10 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (165) L124311 > (165) C13H13N3O3 > (165) 259.2646484375 > (165) > (165) 3 > (165) E > (165) 2 > (165) MyriaScreenII > (165) http://myriascreen.com/ > (165) c1c(oc(c(c1=O)C(C)=O)NNc1ccncc1)C > (165) 3-acetyl-6-methyl-4-oxo-2-(2-(4-pyridyl)hydrazino)pyran > (165) 6 > (165) 4 > (165) 2 > (165) -2.69597721099854 > (165) -0.834037661552429 > (165) 3 > (165) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.7600 1.5600 0.0000 N 0 0 0 0 0 0 -2.7600 0.5900 0.0000 C 0 0 0 0 0 0 -1.9200 0.1100 0.0000 N 0 0 0 0 0 0 -1.0800 0.5900 0.0000 C 0 0 0 0 0 0 -1.0800 1.5600 0.0000 N 0 0 0 0 0 0 -0.2400 0.1100 0.0000 C 0 0 0 0 0 0 0.5900 0.5900 0.0000 N 0 0 0 0 0 0 1.4300 0.1100 0.0000 C 0 0 0 0 0 0 1.4300 -0.8600 0.0000 C 0 0 0 0 0 0 2.2700 -1.3500 0.0000 C 0 0 0 0 0 0 3.1100 -0.8600 0.0000 C 0 0 0 0 0 0 3.1100 0.1100 0.0000 C 0 0 0 0 0 0 2.2700 0.5900 0.0000 C 0 0 0 0 0 0 3.9500 0.5900 0.0000 Cl 0 0 0 0 0 0 3.9500 -1.3500 0.0000 Cl 0 0 0 0 0 0 -1.7800 -0.8500 0.0000 C 0 0 0 0 0 0 -2.4400 -1.5600 0.0000 C 0 0 0 0 0 0 -3.4100 -1.4800 0.0000 C 0 0 0 0 0 0 -3.9500 -0.6800 0.0000 C 0 0 0 0 0 0 -3.6600 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 16 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 15 1 0 12 13 2 0 12 14 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (166) L124648 > (166) C14H16Cl2N4 > (166) 311.213409423828 > (166) > (166) 3 > (166) F > (166) 2 > (166) MyriaScreenII > (166) http://myriascreen.com/ > (166) n1c2n(c(n1)CNc1ccc(c(c1)Cl)Cl)CCCCC2 > (166) (3,4-dichlorophenyl)(5H,6H,7H,8H,9H-1,2,4-triazolo[4,5-a]azaperhydroepin-3-ylm ethyl)amine > (166) 4 > (166) 4 > (166) 2 > (166) -4.68678617477417 > (166) 4.65678071975708 > (166) 0 > (166) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.2500 0.0000 S 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 2.1600 -0.7500 0.0000 N 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -2.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 2.1600 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 2.1600 2.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -2.2500 0.0000 O 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 N 0 0 0 0 0 0 -2.1600 0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2500 0.0000 N 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1600 1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 2 3 1 0 3 4 1 0 3 14 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 19 21 1 0 M END > (167) L125059 > (167) C17H21N3OS > (167) 315.439361572266 > (167) > (167) 3 > (167) G > (167) 2 > (167) MyriaScreenII > (167) http://myriascreen.com/ > (167) S(CC(N(C(C)C)c1ccccc1)=O)c1nc(cc(n1)C)C > (167) 2-(4,6-dimethylpyrimidin-2-ylthio)-N-(methylethyl)-N-phenylacetamide > (167) 4 > (167) 4 > (167) 3 > (167) -4.7026515007019 > (167) 3.82841658592224 > (167) 1 > (167) 0 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -2.1200 0.4900 0.0000 N 0 0 0 0 0 0 -2.9700 0.9800 0.0000 C 0 0 0 0 0 0 -2.9700 1.9600 0.0000 N 0 0 0 0 0 0 -1.2700 1.9600 0.0000 N 0 0 0 0 0 0 -1.2800 0.9800 0.0000 C 0 0 0 0 0 0 -0.4300 0.4900 0.0000 S 0 0 0 0 0 0 0.4200 0.9800 0.0000 C 0 0 0 0 0 0 1.2700 0.4900 0.0000 C 0 0 0 0 0 0 2.1200 0.9800 0.0000 N 0 0 0 0 0 0 2.9700 0.4900 0.0000 C 0 0 0 0 0 0 2.9700 -0.4900 0.0000 C 0 0 0 0 0 0 3.8200 -0.9800 0.0000 C 0 0 0 0 0 0 4.6700 -0.4900 0.0000 C 0 0 0 0 0 0 4.6700 0.4900 0.0000 C 0 0 0 0 0 0 3.8200 0.9800 0.0000 C 0 0 0 0 0 0 5.5200 0.9800 0.0000 O 0 0 0 0 0 0 6.3700 0.4900 0.0000 C 0 0 0 0 0 0 6.3700 -0.4900 0.0000 C 0 0 0 0 0 0 5.5200 -0.9800 0.0000 O 0 0 0 0 0 0 1.2700 -0.4900 0.0000 O 0 0 0 0 0 0 -3.8200 0.4900 0.0000 C 0 0 0 0 0 0 -4.6700 0.9800 0.0000 C 0 0 0 0 0 0 -4.6700 1.9600 0.0000 C 0 0 0 0 0 0 -5.5200 2.4500 0.0000 C 0 0 0 0 0 0 -6.3700 1.9600 0.0000 C 0 0 0 0 0 0 -6.3700 0.9800 0.0000 C 0 0 0 0 0 0 -5.5200 0.4900 0.0000 C 0 0 0 0 0 0 -2.1200 -0.4900 0.0000 C 0 0 0 0 0 0 -2.9700 -0.9800 0.0000 C 0 0 0 0 0 0 -2.9700 -1.9600 0.0000 C 0 0 0 0 0 0 -2.1200 -2.4500 0.0000 C 0 0 0 0 0 0 -1.2700 -1.9600 0.0000 C 0 0 0 0 0 0 -1.2700 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 28 1 0 2 3 2 0 2 21 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 19 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 28 29 2 0 28 33 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 M END > (168) L125091 > (168) C25H22N4O3S > (168) 458.540832519531 > (168) > (168) 3 > (168) H > (168) 2 > (168) MyriaScreenII > (168) http://myriascreen.com/ > (168) n1(c(nnc1SCC(Nc1ccc2c(c1)OCCO2)=O)Cc1ccccc1)c1ccccc1 > (168) N-(2H,3H-benzo[e]1,4-dioxin-6-yl)-2-[4-phenyl-5-benzyl(1,2,4-triazol-3-ylthio) ]acetamide > (168) 7 > (168) 4 > (168) 4 > (168) -5.81034278869629 > (168) 5.91690921783447 > (168) 3 > (168) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 -3.9000 0.5000 0.0000 N 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 N 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 2.0000 0.0000 N 0 0 0 0 0 0 -2.1700 2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 N 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 N 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 3.9000 -2.0000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 4.7600 -2.5000 0.0000 O 0 0 0 0 0 0 5.6300 -2.0000 0.0000 C 0 0 0 0 0 0 6.5000 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 S 0 0 0 0 0 0 -4.7600 -1.0000 0.0000 N 0 0 0 0 0 0 -5.6300 -0.5000 0.0000 C 0 0 0 0 0 0 -6.5000 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 1 0 2 24 2 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 23 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 21 22 1 0 24 25 1 0 25 26 1 0 M END > (169) L125199 > (169) C16H24N8OS > (169) 376.485870361328 > (169) > (169) 3 > (169) A > (169) 3 > (169) MyriaScreenII > (169) http://myriascreen.com/ > (169) n1/c([nH]c(nc1NCC)NNC(Nc1ccc(cc1)OCC)=S)=N/CC > (169) {2-[2-(azapropylidene)-4-(ethylamino)(1H-1,3,5-triazin-6-yl)]hydrazino}[(4-eth oxyphenyl)amino]methane-1-thione > (169) 9 > (169) 4 > (169) 4 > (169) -4.17238903045654 > (169) 2.93433880805969 > (169) 1 > (169) 5 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -5.0600 0.4900 0.0000 N 0 0 0 0 0 0 -5.0600 -0.4900 0.0000 C 0 0 0 0 0 0 -4.2200 -0.9700 0.0000 N 0 0 0 0 0 0 -3.3700 -0.4900 0.0000 C 0 0 0 0 0 0 -3.3700 0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 0.9700 0.0000 C 0 0 0 0 0 0 -1.6900 0.4900 0.0000 N 0 0 0 0 0 0 -1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 -0.9700 0.0000 N 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 S 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 2.5300 -0.9700 0.0000 C 0 0 0 0 0 0 3.3700 -0.4900 0.0000 C 0 0 0 0 0 0 3.3700 0.4900 0.0000 C 0 0 0 0 0 0 2.5300 0.9700 0.0000 C 0 0 0 0 0 0 1.6900 0.4900 0.0000 C 0 0 0 0 0 0 4.2200 0.9700 0.0000 O 0 0 0 0 0 0 5.0600 0.4900 0.0000 C 0 0 0 0 0 0 5.0600 -0.4900 0.0000 C 0 0 0 0 0 0 4.2200 -0.9700 0.0000 O 0 0 0 0 0 0 0.8400 -1.9500 0.0000 O 0 0 0 0 0 0 -2.5300 1.9500 0.0000 O 0 0 0 0 0 0 -0.2800 1.0600 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 6 24 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 23 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 22 1 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (170) L126322 > (170) C15H13BrN4O4S > (170) 425.262786865234 > (170) > (170) 3 > (170) B > (170) 3 > (170) MyriaScreenII > (170) http://myriascreen.com/ > (170) n1c[nH]c2c1c([nH]c(n2)SCC(c1cc2c(cc1)OCCO2)=O)=O.Br > (170) 2-(2-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-oxoethylthio)hydropurin-6-one, brom ide > (170) 8 > (170) 4 > (170) 4 > (170) -3.7748875617981 > (170) 1.19028115272522 > (170) 4 > (170) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.4100 -1.1800 0.0000 N 0 0 0 0 0 0 0.4100 -0.7100 0.0000 C 0 0 0 0 0 0 0.4100 0.2400 0.0000 N 0 0 0 0 0 0 -1.2300 0.2400 0.0000 N 0 0 0 0 0 0 -1.2200 -0.7100 0.0000 C 0 0 0 0 0 0 -2.0500 -1.1800 0.0000 N 0 0 0 0 0 0 -2.8700 -0.7100 0.0000 C 0 0 0 0 0 0 -2.8700 0.2400 0.0000 N 0 0 0 0 0 0 -2.0500 0.7100 0.0000 C 0 0 0 0 0 0 -2.0500 1.6600 0.0000 N 0 0 0 0 0 0 -2.8700 2.1300 0.0000 C 0 0 0 0 0 0 -3.6900 1.6600 0.0000 C 0 0 0 0 0 0 -3.6900 -1.1800 0.0000 N 0 0 0 0 0 0 -4.5100 -0.7100 0.0000 C 0 0 0 0 0 0 -5.3300 -1.1800 0.0000 C 0 0 0 0 0 0 1.2300 -1.1800 0.0000 S 0 0 0 0 0 0 2.0500 -0.7100 0.0000 C 0 0 0 0 0 0 2.8700 -1.1800 0.0000 C 0 0 0 0 0 0 2.8700 -2.1300 0.0000 O 0 0 0 0 0 0 3.6900 -0.7100 0.0000 C 0 0 0 0 0 0 3.6900 0.2400 0.0000 C 0 0 0 0 0 0 5.3300 0.2400 0.0000 C 0 0 0 0 0 0 5.3300 -0.7100 0.0000 C 0 0 0 0 0 0 4.5100 -1.1800 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 13 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 20 24 1 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (171) L126985 > (171) C14H17N7OS2 > (171) 363.467559814453 > (171) > (171) 3 > (171) C > (171) 3 > (171) MyriaScreenII > (171) http://myriascreen.com/ > (171) n1c(nn\2c1nc([nH]c2=N\CC)NCC)SCC(=O)c1cccs1 > (171) 2-[5-(azapropylidene)-7-(ethylamino)(6H-1,2,4-triazolo[1,5-c]1,3,5-triazin-2-y lthio)]-1-(2-thienyl)ethan-1-one > (171) 8 > (171) 4 > (171) 6 > (171) -3.86421728134155 > (171) 1.32077944278717 > (171) 1 > (171) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.7900 0.4900 0.0000 N 0 0 0 0 0 0 -4.6300 0.9800 0.0000 N 0 0 0 0 0 0 -4.6300 1.9500 0.0000 N 0 0 0 0 0 0 -2.9500 1.9500 0.0000 N 0 0 0 0 0 0 -2.9500 0.9800 0.0000 C 0 0 0 0 0 0 -2.1100 0.4900 0.0000 S 0 0 0 0 0 0 -1.2700 0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.9700 0.0000 C 0 0 0 0 0 0 1.2600 0.4800 0.0000 N 0 0 0 0 0 0 2.1000 0.9700 0.0000 C 0 0 0 0 0 0 2.1000 1.9400 0.0000 C 0 0 0 0 0 0 2.9500 2.4300 0.0000 C 0 0 0 0 0 0 3.7900 1.9400 0.0000 C 0 0 0 0 0 0 3.7900 0.9700 0.0000 C 0 0 0 0 0 0 2.9500 0.4800 0.0000 C 0 0 0 0 0 0 4.6300 2.4300 0.0000 F 0 0 0 0 0 0 -0.4300 -0.4900 0.0000 O 0 0 0 0 0 0 -3.7900 -0.4800 0.0000 C 0 0 0 0 0 0 -4.6300 -0.9700 0.0000 C 0 0 0 0 0 0 -4.6300 -1.9400 0.0000 C 0 0 0 0 0 0 -3.7900 -2.4300 0.0000 C 0 0 0 0 0 0 -2.9400 -1.9400 0.0000 C 0 0 0 0 0 0 -2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 18 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (172) L127884 > (172) C16H16FN5OS > (172) 345.400543212891 > (172) > (172) 3 > (172) D > (172) 3 > (172) MyriaScreenII > (172) http://myriascreen.com/ > (172) n1(nnnc1SCC(CNc1ccc(cc1)F)O)c1ccccc1 > (172) 3-[(4-fluorophenyl)amino]-1-(1-phenyl(1,2,3,4-tetraazol-5-yl)thio)propan-2-ol > (172) 6 > (172) 4 > (172) 6 > (172) -4.39808034896851 > (172) 3.30192351341248 > (172) 1 > (172) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -4.3300 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.7500 0.0000 O 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 O 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -1.7500 0.0000 C 0 0 0 0 0 0 5.2000 -1.2500 0.0000 C 0 0 0 0 0 0 6.0600 -1.7500 0.0000 O 0 0 0 0 0 0 5.2000 -0.2500 0.0000 O 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -5.2000 1.7500 0.0000 C 0 0 0 0 0 0 -6.0600 1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 23 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 22 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 19 20 1 0 19 21 2 0 23 24 2 0 M END > (173) L128309 > (173) C20H22O4 > (173) 326.392272949219 > (173) > (173) 3 > (173) E > (173) 3 > (173) MyriaScreenII > (173) http://myriascreen.com/ > (173) C(Oc1ccc(cc1C)COc1c(cc(cc1)CC(O)=O)C)C=C > (173) 2-{3-methyl-4-[(3-methyl-4-prop-2-enyloxyphenyl)methoxy]phenyl}acetic acid > (173) 4 > (173) 4 > (173) 9 > (173) -5.10277462005615 > (173) 5.62276172637939 > (173) 4 > (173) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 2.0900 0.4800 0.0000 N 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 1.2500 1.9300 0.0000 N 0 0 0 0 0 0 2.9200 1.9300 0.0000 N 0 0 0 0 0 0 2.9200 0.9600 0.0000 C 0 0 0 0 0 0 3.7500 0.4800 0.0000 S 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.9600 0.0000 O 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 0.9600 0.0000 C 0 0 0 0 0 0 -2.9300 0.4800 0.0000 C 0 0 0 0 0 0 -2.9300 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 -0.9700 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -3.7600 -0.9700 0.0000 Cl 0 0 0 0 0 0 2.0900 -0.4800 0.0000 C 0 0 0 0 0 0 2.9300 -0.9600 0.0000 C 0 0 0 0 0 0 3.7600 -0.4800 0.0000 C 0 0 0 0 0 0 2.9300 -1.9300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 16 17 1 0 17 18 2 0 17 19 1 0 M END > (174) L128562 > (174) C13H14ClN3OS > (174) 295.79248046875 > (174) > (174) 3 > (174) F > (174) 3 > (174) MyriaScreenII > (174) http://myriascreen.com/ > (174) n1(c(nnc1S)COc1ccc(cc1)Cl)CC(=C)C > (174) 5-[(4-chlorophenoxy)methyl]-4-(2-methylprop-2-enyl)-1,2,4-triazole-3-thiol > (174) 4 > (174) 4 > (174) 5 > (174) -4.426598072052 > (174) 3.87068605422974 > (174) 1 > (174) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 33 0 0 0 0 0 0 0 0999 V2000 -2.9000 1.2000 0.0000 C 0 0 0 0 0 0 -2.9000 0.2400 0.0000 C 0 0 0 0 0 0 -2.0700 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2400 0.2400 0.0000 C 0 0 0 0 0 0 -1.2400 1.2000 0.0000 C 0 0 0 0 0 0 -0.4100 1.6800 0.0000 C 0 0 0 0 0 0 0.4100 1.2000 0.0000 C 0 0 0 0 0 0 0.4100 0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -1.6800 0.0000 C 0 0 0 0 0 0 1.2400 -1.2000 0.0000 N 0 0 0 0 0 0 1.2400 -0.2400 0.0000 O 0 0 0 0 0 0 2.0700 -1.6800 0.0000 C 0 0 0 0 0 0 2.0700 -2.6300 0.0000 C 0 0 0 0 0 0 2.9000 -3.1100 0.0000 C 0 0 0 0 0 0 3.7300 -2.6300 0.0000 C 0 0 0 0 0 0 3.7300 -1.6800 0.0000 C 0 0 0 0 0 0 2.9000 -1.2000 0.0000 C 0 0 0 0 0 0 4.5600 -3.1100 0.0000 F 0 0 0 0 0 0 1.2400 1.6800 0.0000 C 0 0 0 0 0 0 1.2400 2.6300 0.0000 C 0 0 0 0 0 0 0.4100 3.1100 0.0000 C 0 0 0 0 0 0 -0.4100 2.6300 0.0000 C 0 0 0 0 0 0 -2.0700 -1.2000 0.0000 O 0 0 0 0 0 0 -3.7300 -0.2400 0.0000 C 0 0 0 0 0 0 -4.5600 0.2400 0.0000 C 0 0 0 0 0 0 -4.5600 1.2000 0.0000 C 0 0 0 0 0 0 -3.7300 1.6800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 24 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 23 1 0 7 8 1 0 7 20 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 20 21 2 0 21 22 1 0 22 23 2 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (175) L128643 > (175) C24H14FNO2 > (175) 367.379089355469 > (175) > (175) 3 > (175) G > (175) 3 > (175) MyriaScreenII > (175) http://myriascreen.com/ > (175) c12c(C(c3c2c2c(c4c3CN(O4)c3ccc(cc3)F)cccc2)=O)cccc1 > (175) 2-(4-fluorophenyl)-2,3-dihydrobenzo[c]isoxazolo[4,5-a]fluoren-4-one > (175) 3 > (175) 3 > (175) 0 > (175) -5.6057391166687 > (175) 6.19461631774902 > (175) 2 > (175) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 N 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 O 0 0 0 0 0 0 3.0300 -1.5000 0.0000 O 0 0 0 0 0 0 0.4300 1.0000 0.0000 O 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 F 0 0 0 0 0 0 -3.9000 1.5000 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 M END > (176) L130052 > (176) C10H9F2NO3 > (176) 229.183212280273 > (176) > (176) 3 > (176) H > (176) 3 > (176) MyriaScreenII > (176) http://myriascreen.com/ > (176) c1(c(cc(cc1)NC(CCC(O)=O)=O)F)F > (176) 3-[N-(3,4-difluorophenyl)carbamoyl]propanoic acid > (176) 4 > (176) 4 > (176) 4 > (176) -2.97088599205017 > (176) 1.23618483543396 > (176) 3 > (176) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 O 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 O 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.7500 0.0000 O 0 0 0 0 0 0 -4.3300 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 3 4 2 0 3 17 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 18 1 0 19 20 1 0 M END > (177) L131202 > (177) C15H22N2O3 > (177) 278.351348876953 > (177) > (177) 3 > (177) A > (177) 4 > (177) MyriaScreenII > (177) http://myriascreen.com/ > (177) c1(cc(c(cc1)NC(NC1CCCCC1)=O)OC)OC > (177) N-(2,4-dimethoxyphenyl)(cyclohexylamino)carboxamide > (177) 5 > (177) 4 > (177) 3 > (177) -4.3159499168396 > (177) 4.03794813156128 > (177) 3 > (177) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 N 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 O 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (178) L131229 > (178) C13H19N3O > (178) 233.3134765625 > (178) > (178) 3 > (178) B > (178) 4 > (178) MyriaScreenII > (178) http://myriascreen.com/ > (178) c1c(nc(cc1)NC(NC1CCCCC1)=O)C > (178) (cyclohexylamino)-N-(6-methyl(2-pyridyl))carboxamide > (178) 4 > (178) 4 > (178) 1 > (178) -4.05723571777344 > (178) 3.69183444976807 > (178) 1 > (178) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.9000 0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 O 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.7500 0.0000 N 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 N 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 2.2500 0.0000 O 0 0 0 0 0 0 3.0300 0.7500 0.0000 N 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -2.2500 0.0000 C 0 0 0 0 0 0 3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (179) L131326 > (179) C14H27N3O2 > (179) 269.387390136719 > (179) > (179) 3 > (179) C > (179) 4 > (179) MyriaScreenII > (179) http://myriascreen.com/ > (179) C1OCCN(C1)CCCNC(=O)NC1CCCCC1 > (179) (cyclohexylamino)-N-(3-morpholin-4-ylpropyl)carboxamide > (179) 5 > (179) 4 > (179) 4 > (179) -3.90772891044617 > (179) 2.586998462677 > (179) 2 > (179) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 -1.2200 0.4700 0.0000 C 0 0 0 0 0 0 -1.2200 -0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 -0.9400 0.0000 N 0 0 0 0 0 0 0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 0.4100 0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 0.9400 0.0000 N 0 0 0 0 0 0 1.2200 0.9400 0.0000 C 0 0 0 0 0 0 1.2200 1.8800 0.0000 C 0 0 0 0 0 0 2.8500 1.8800 0.0000 C 0 0 0 0 0 0 2.8500 0.9400 0.0000 C 0 0 0 0 0 0 2.0400 0.4700 0.0000 O 0 0 0 0 0 0 1.2200 -0.9400 0.0000 C 0 0 0 0 0 0 1.2200 -1.8800 0.0000 C 0 0 0 0 0 0 2.8500 -1.8800 0.0000 C 0 0 0 0 0 0 2.8500 -0.9400 0.0000 C 0 0 0 0 0 0 2.0400 -0.4700 0.0000 O 0 0 0 0 0 0 -2.0400 -0.9400 0.0000 N 0 0 0 0 0 0 -2.8500 -0.4700 0.0000 C 0 0 0 0 0 0 -2.8500 0.4700 0.0000 C 0 0 0 0 0 0 -2.0400 0.9400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 12 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (180) L131768 > (180) C15H9N3O2 > (180) 263.255493164063 > (180) > (180) 3 > (180) D > (180) 4 > (180) MyriaScreenII > (180) http://myriascreen.com/ > (180) c12c(nc(c(n1)c1ccco1)c1ccco1)nccc2 > (180) 2-(2-(2-furyl)pyridino[3,2-e]pyrazin-3-yl)furan > (180) 5 > (180) 4 > (180) 2 > (180) -3.77130222320557 > (180) 1.82486391067505 > (180) 2 > (180) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 9 10 2 0 10 11 1 0 11 12 2 0 M END > (181) L131792 > (181) C9H9N3 > (181) 159.190673828125 > (181) > (181) 3 > (181) E > (181) 4 > (181) MyriaScreenII > (181) http://myriascreen.com/ > (181) c12c(nc(c(n1)C)C)nccc2 > (181) 2,3-dimethylpyridino[3,2-b]pyrazine > (181) 3 > (181) 4 > (181) 0 > (181) -2.89670324325562 > (181) 0.353739231824875 > (181) 0 > (181) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.5900 -0.4600 0.0000 S 0 0 0 0 0 0 -2.3900 0.0000 0.0000 C 0 0 0 0 0 0 -2.3900 0.9200 0.0000 C 0 0 0 0 0 0 -0.7900 0.9200 0.0000 C 0 0 0 0 0 0 -0.8000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.4600 0.0000 C 0 0 0 0 0 0 0.8000 0.0000 0.0000 C 0 0 0 0 0 0 0.8000 0.9200 0.0000 C 0 0 0 0 0 0 1.5900 1.3800 0.0000 N 0 0 0 0 0 0 1.5900 -0.4600 0.0000 C 0 0 0 0 0 0 1.5900 -1.3800 0.0000 C 0 0 0 0 0 0 3.1900 -1.3800 0.0000 C 0 0 0 0 0 0 3.1900 -0.4600 0.0000 C 0 0 0 0 0 0 2.3900 0.0000 0.0000 S 0 0 0 0 0 0 -3.1900 1.3800 0.0000 C 0 0 0 0 0 0 -3.1900 -0.4600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 16 1 0 3 4 1 0 3 15 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 3 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 13 14 1 0 M END > (182) L131830 > (182) C13H11NS2 > (182) 245.369079589844 > (182) > (182) 3 > (182) F > (182) 4 > (182) MyriaScreenII > (182) http://myriascreen.com/ > (182) s1c(c(cc1/C=C(/C#N)c1cccs1)C)C > (182) (2E)-3-(4,5-dimethyl(2-thienyl))-2-(2-thienyl)prop-2-enenitrile > (182) 1 > (182) 4 > (182) 2 > (182) -4.57140064239502 > (182) 4.87106513977051 > (182) 0 > (182) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.2500 0.0000 N 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 N 0 0 0 0 0 0 0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 N 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 O 0 0 0 0 0 0 0.8700 2.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 N 0 0 0 0 0 0 2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.7500 0.0000 C 0 0 0 0 0 0 3.4600 -2.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 N 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -2.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 M END > (183) L132217 > (183) C14H27N5O > (183) 281.401489257813 > (183) > (183) 3 > (183) G > (183) 4 > (183) MyriaScreenII > (183) http://myriascreen.com/ > (183) n1c(nc(nc1OC)NCC(C)(C)C)NCC(C)(C)C > (183) (2,2-dimethylpropyl){4-[(2,2-dimethylpropyl)amino]-6-methoxy(1,3,5-triazin-2-y l)}amine > (183) 6 > (183) 4 > (183) 2 > (183) -4.39550304412842 > (183) 3.94982838630676 > (183) 1 > (183) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.8000 0.0000 0.0000 N 0 0 0 0 0 0 -0.8000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0600 -1.5000 0.0000 N 0 0 0 0 0 0 0.9300 -1.0000 0.0000 C 0 0 0 0 0 0 0.9300 0.0000 0.0000 N 0 0 0 0 0 0 0.0600 0.5000 0.0000 C 0 0 0 0 0 0 0.0600 1.5000 0.0000 Cl 0 0 0 0 0 0 1.8000 -1.5000 0.0000 N 0 0 0 0 0 0 2.6600 -1.0000 0.0000 C 0 0 0 0 0 0 3.5300 -1.5000 0.0000 C 0 0 0 0 0 0 2.6600 0.0000 0.0000 C 0 0 0 0 0 0 -1.6700 -1.5000 0.0000 N 0 0 0 0 0 0 -2.5300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.1300 0.0000 C 0 0 0 0 0 0 -3.5300 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 9 11 1 0 12 13 1 0 13 14 1 0 13 15 1 0 14 15 1 0 M END > (184) L132225 > (184) C9H14ClN5 > (184) 227.696563720703 > (184) > (184) 3 > (184) H > (184) 4 > (184) MyriaScreenII > (184) http://myriascreen.com/ > (184) n1c(nc(nc1Cl)NC(C)C)NC1CC1 > (184) {6-chloro-4-[(methylethyl)amino](1,3,5-triazin-2-yl)}cyclopropylamine > (184) 5 > (184) 4 > (184) 2 > (184) -2.80046844482422 > (184) -0.119245879352093 > (184) 0 > (184) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 Cl 0 0 0 0 0 0 1.7300 -1.5000 0.0000 N 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 N 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 9 11 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 M END > (185) L132241 > (185) C10H18ClN5 > (185) 243.739318847656 > (185) > (185) 3 > (185) A > (185) 5 > (185) MyriaScreenII > (185) http://myriascreen.com/ > (185) n1c(nc(nc1Cl)NC(C)C)NC(C)CC > (185) {6-chloro-4-[(methylethyl)amino](1,3,5-triazin-2-yl)}(methylpropyl)amine > (185) 5 > (185) 4 > (185) 3 > (185) -3.13098740577698 > (185) 0.589577674865723 > (185) 0 > (185) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 N 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 N 0 0 0 0 0 0 4.3300 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 1.5000 0.0000 C 0 0 0 0 0 0 2.6000 2.0000 0.0000 O 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 O 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 3.4600 -2.5000 0.0000 C 0 0 0 0 0 0 4.3300 -2.0000 0.0000 C 0 0 0 0 0 0 4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 2.5000 0.0000 O 0 0 0 0 0 0 -2.6000 2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 2.5000 0.0000 C 0 0 0 0 0 0 -4.3300 2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 13 1 0 8 9 1 0 8 12 2 0 9 10 1 0 9 11 1 0 13 14 2 0 13 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 1 0 22 23 1 0 23 24 2 0 M END > (186) L132268 > (186) C19H20N2O3 > (186) 324.379486083984 > (186) > (186) 3 > (186) B > (186) 5 > (186) MyriaScreenII > (186) http://myriascreen.com/ > (186) c1(ccc(cc1)N(C(N(C)C)=O)C(=O)c1ccccc1)OCC=C > (186) (dimethylamino)-N-(phenylcarbonyl)-N-(4-prop-2-enyloxyphenyl)carboxamide > (186) 5 > (186) 4 > (186) 2 > (186) -4.59442853927612 > (186) 3.32450699806213 > (186) 3 > (186) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 N 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 N 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 O 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 S 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (187) L132322 > (187) C10H15N3OS > (187) 225.314712524414 > (187) > (187) 3 > (187) C > (187) 5 > (187) MyriaScreenII > (187) http://myriascreen.com/ > (187) c1(nnc(n(c1=O)C1CCCCC1)S)C > (187) 4-cyclohexyl-6-methyl-3-sulfanyl-1,2,4-triazin-5-one > (187) 4 > (187) 4 > (187) 2 > (187) -3.79157614707947 > (187) 2.7607090473175 > (187) 1 > (187) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.4000 -0.2300 0.0000 O 0 0 0 0 0 0 -1.2200 0.2400 0.0000 C 0 0 0 0 0 0 -1.2200 1.1800 0.0000 C 0 0 0 0 0 0 0.4100 1.1800 0.0000 C 0 0 0 0 0 0 0.4000 0.2400 0.0000 C 0 0 0 0 0 0 1.2200 -0.2300 0.0000 C 0 0 0 0 0 0 2.0300 0.2300 0.0000 C 0 0 0 0 0 0 2.0300 1.1700 0.0000 C 0 0 0 0 0 0 2.8500 1.6400 0.0000 N 0 0 0 0 0 0 2.8500 -0.2400 0.0000 C 0 0 0 0 0 0 2.8500 -1.1800 0.0000 C 0 0 0 0 0 0 4.4800 -1.1800 0.0000 C 0 0 0 0 0 0 4.4800 -0.2400 0.0000 C 0 0 0 0 0 0 3.6600 0.2300 0.0000 S 0 0 0 0 0 0 -2.0300 -0.2300 0.0000 C 0 0 0 0 0 0 -2.8500 0.2400 0.0000 C 0 0 0 0 0 0 -3.6600 -0.2300 0.0000 C 0 0 0 0 0 0 -3.6600 -1.1700 0.0000 C 0 0 0 0 0 0 -2.8500 -1.6400 0.0000 C 0 0 0 0 0 0 -2.0300 -1.1700 0.0000 C 0 0 0 0 0 0 -4.4800 -1.6400 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 3 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (188) L132357 > (188) C17H10BrNOS > (188) 356.242553710938 > (188) > (188) 3 > (188) D > (188) 5 > (188) MyriaScreenII > (188) http://myriascreen.com/ > (188) o1c(ccc1/C=C(/C#N)c1cccs1)c1ccc(cc1)Br > (188) (2E)-3-[5-(4-bromophenyl)(2-furyl)]-2-(2-thienyl)prop-2-enenitrile > (188) 2 > (188) 3 > (188) 2 > (188) -5.22926950454712 > (188) 6.11178970336914 > (188) 1 > (188) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 O 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 1 0 6 7 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 18 1 0 16 19 1 0 M END > (189) L132411 > (189) C13H23N5O > (189) 265.358734130859 > (189) > (189) 3 > (189) E > (189) 5 > (189) MyriaScreenII > (189) http://myriascreen.com/ > (189) c1(nnc(n(c1=O)N)NC1CCCCC1)C(C)(C)C > (189) 4-amino-6-(tert-butyl)-3-(cyclohexylamino)-1,2,4-triazin-5-one > (189) 6 > (189) 4 > (189) 1 > (189) -4.12101984024048 > (189) 3.65761756896973 > (189) 1 > (189) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 N 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 S 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 N 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 4.3300 -1.7500 0.0000 O 0 0 0 0 0 0 5.2000 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 N 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.7500 0.0000 C 0 0 0 0 0 0 -5.2000 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 2 0 M END > (190) L132470 > (190) C11H19N5OS > (190) 269.370971679688 > (190) > (190) 3 > (190) F > (190) 5 > (190) MyriaScreenII > (190) http://myriascreen.com/ > (190) n1c(nc(nc1SC)NCCCOC)NCC=C > (190) {4-[(3-methoxypropyl)amino]-6-methylthio(1,3,5-triazin-2-yl)}prop-2-enylamine > (190) 6 > (190) 4 > (190) 7 > (190) -3.99713444709778 > (190) 3.07564735412598 > (190) 1 > (190) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8400 -1.4500 0.0000 C 0 0 0 0 0 0 -0.8400 -2.4200 0.0000 C 0 0 0 0 0 0 0.0000 -2.9000 0.0000 N 0 0 0 0 0 0 0.8400 -2.4200 0.0000 C 0 0 0 0 0 0 0.8400 -1.4500 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8400 0.4800 0.0000 O 0 0 0 0 0 0 0.8400 1.4500 0.0000 C 0 0 0 0 0 0 0.0000 1.9300 0.0000 C 0 0 0 0 0 0 -0.8400 0.4800 0.0000 C 0 0 0 0 0 0 1.6700 1.9300 0.0000 N 0 0 0 0 0 0 2.5100 1.4500 0.0000 O 0 0 0 0 0 0 1.6700 2.9000 0.0000 O 0 0 0 0 0 0 1.6700 -0.9700 0.0000 C 0 0 0 0 0 0 2.5100 -1.4500 0.0000 N 0 0 0 0 0 0 1.6700 -2.9000 0.0000 C 0 0 0 0 0 0 -1.6700 -2.9000 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9700 0.0000 C 0 0 0 0 0 0 -2.5100 -1.4500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 12 14 2 0 15 16 3 0 19 20 3 0 M CHG 2 12 1 13 -1 M END > (191) L132586 > (191) C13H10N4O3 > (191) 270.24755859375 > (191) > (191) 3 > (191) G > (191) 5 > (191) MyriaScreenII > (191) http://myriascreen.com/ > (191) C1(=C(NC(=C(C1c1oc(cc1)[N+]([O-])=O)C#N)C)C)C#N > (191) 2,6-dimethyl-4-(5-nitro(2-furyl))-1,4-dihydropyridine-3,5-dicarbonitrile > (191) 7 > (191) 4 > (191) 1 > (191) -3.5338728427887 > (191) 1.7641932964325 > (191) 3 > (191) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 1 0 0 0 0 0999 V2000 -3.7400 0.1300 0.0000 O 0 0 0 0 0 0 -2.9100 -0.3500 0.0000 C 0 0 0 0 0 0 -2.0800 0.1300 0.0000 C 0 0 0 0 0 0 -1.2500 -0.3500 0.0000 C 0 0 0 0 0 0 -0.4200 0.1300 0.0000 C 0 0 2 0 0 0 0.0600 0.9600 0.0000 H 0 0 0 0 0 0 0.4100 -0.3500 0.0000 N 0 0 0 0 0 0 1.2500 0.1300 0.0000 C 0 0 0 0 0 0 2.0800 -0.3500 0.0000 C 0 0 0 0 0 0 3.7400 -0.3500 0.0000 C 0 0 0 0 0 0 3.7400 -1.3100 0.0000 C 0 0 0 0 0 0 2.9100 -1.7900 0.0000 S 0 0 0 0 0 0 2.0800 -1.3100 0.0000 C 0 0 0 0 0 0 -0.8900 0.9600 0.0000 C 0 0 0 0 0 0 -1.8500 0.9600 0.0000 O 0 0 0 0 0 0 -0.4200 1.7900 0.0000 O 0 0 0 0 0 0 -2.9100 -1.3100 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 17 2 0 3 4 1 0 5 4 1 0 5 6 1 6 5 7 1 0 5 14 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 2 0 11 12 1 0 12 13 1 0 14 15 1 0 14 16 2 0 M END > (192) L132675 > (192) C10H13NO4S > (192) 243.283554077148 > (192) > (192) 3 > (192) H > (192) 5 > (192) MyriaScreenII > (192) http://myriascreen.com/ > (192) OC(CC[C@H](NCc1cscc1)(C(O)=O))=O > (192) (2S)-2-[(3-thienylmethyl)amino]pentanedioic acid > (192) 5 > (192) 4 > (192) 8 > (192) -2.78356862068176 > (192) 0.553342878818512 > (192) 4 > (192) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.3700 -1.5000 0.0000 C 0 0 0 0 0 0 -2.2300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.2300 0.0000 0.0000 C 0 0 0 0 0 0 -1.3700 0.5000 0.0000 C 0 0 0 0 0 0 -0.5000 0.0000 0.0000 C 0 0 0 0 0 0 -0.5000 -1.0000 0.0000 C 0 0 0 0 0 0 0.3700 0.5000 0.0000 C 0 0 0 0 0 0 1.2300 0.0000 0.0000 N 0 0 0 0 0 0 2.1000 0.5000 0.0000 C 0 0 0 0 0 0 3.1000 0.5000 0.0000 C 0 0 0 0 0 0 2.5900 1.3600 0.0000 C 0 0 0 0 0 0 0.3700 1.5000 0.0000 O 0 0 0 0 0 0 -1.3700 1.5000 0.0000 Cl 0 0 0 0 0 0 -3.1000 -1.5000 0.0000 F 0 0 0 0 0 0 -1.3700 -2.5000 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 13 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 12 2 0 8 9 1 0 9 10 1 0 9 11 1 0 10 11 1 0 M END > (193) L132829 > (193) C10H8ClF2NO > (193) 231.629165649414 > (193) > (193) 3 > (193) A > (193) 6 > (193) MyriaScreenII > (193) http://myriascreen.com/ > (193) c1(c(cc(c(c1)C(NC1CC1)=O)Cl)F)F > (193) (2-chloro-4,5-difluorophenyl)-N-cyclopropylcarboxamide > (193) 2 > (193) 4 > (193) 2 > (193) -3.59540963172913 > (193) 2.87229871749878 > (193) 1 > (193) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.6600 1.2000 0.0000 C 0 0 0 0 0 0 -1.6600 0.2400 0.0000 C 0 0 0 0 0 0 -2.5000 -0.2400 0.0000 S 0 0 0 0 0 0 -3.3300 0.2400 0.0000 C 0 0 0 0 0 0 -3.3300 1.2000 0.0000 N 0 0 0 0 0 0 -4.1600 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.2000 0.0000 C 0 0 0 0 0 0 -0.8300 1.6800 0.0000 C 0 0 0 0 0 0 0.8300 -0.2400 0.0000 N 0 0 0 0 0 0 1.6600 0.2400 0.0000 C 0 0 0 0 0 0 2.5000 -0.2400 0.0000 C 0 0 0 0 0 0 3.3300 0.2400 0.0000 C 0 0 0 0 0 0 4.1600 -0.2400 0.0000 N 0 0 0 0 0 0 2.5000 -1.2000 0.0000 C 0 0 0 0 0 0 1.6600 -1.6800 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 3 0 16 17 3 0 M END > (194) L132896 > (194) C12H8N4S > (194) 240.288482666016 > (194) > (194) 3 > (194) B > (194) 6 > (194) MyriaScreenII > (194) http://myriascreen.com/ > (194) c12c(sc(n2)C)cc(cc1)N\C=C(\C#N)C#N > (194) {[(2-methylbenzothiazol-6-yl)amino]methylene}methane-1,1-dicarbonitrile > (194) 4 > (194) 4 > (194) 0 > (194) -3.40959572792053 > (194) 1.25053191184998 > (194) 0 > (194) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.8400 -0.4800 0.0000 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.9600 0.0000 C 0 0 0 0 0 0 1.6700 0.9600 0.0000 C 0 0 0 0 0 0 1.6600 0.0000 0.0000 C 0 0 0 0 0 0 2.4900 -0.4800 0.0000 C 0 0 0 0 0 0 3.3300 0.0000 0.0000 O 0 0 0 0 0 0 2.4900 -1.4400 0.0000 O 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 S 0 0 0 0 0 0 -0.8300 -1.4400 0.0000 O 0 0 0 0 0 0 -0.8300 0.4800 0.0000 O 0 0 0 0 0 0 -1.6600 0.0000 0.0000 C 0 0 0 0 0 0 -1.6600 0.9600 0.0000 C 0 0 0 0 0 0 -2.4900 1.4400 0.0000 C 0 0 0 0 0 0 -3.3300 0.9600 0.0000 C 0 0 0 0 0 0 -3.3300 0.0000 0.0000 C 0 0 0 0 0 0 -2.4900 -0.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (195) L133086 > (195) C11H8O5S > (195) 252.247512817383 > (195) > (195) 3 > (195) C > (195) 6 > (195) MyriaScreenII > (195) http://myriascreen.com/ > (195) o1c(ccc1C(O)=O)S(=O)(=O)c1ccccc1 > (195) 5-(phenylsulfonyl)furan-2-carboxylic acid > (195) 5 > (195) 4 > (195) 3 > (195) -3.27919983863831 > (195) 1.57449245452881 > (195) 5 > (195) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.9600 0.0000 O 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 0.8400 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 3.3300 -0.9600 0.0000 C 0 0 0 0 0 0 4.1700 -0.4800 0.0000 N 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 3.3400 0.9600 0.0000 N 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 N 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 0.4800 0.0000 C 0 0 0 0 0 0 -3.3300 0.9600 0.0000 C 0 0 0 0 0 0 -4.1700 0.4800 0.0000 C 0 0 0 0 0 0 -4.1700 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3300 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 12 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 3 0 10 11 3 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (196) L133124 > (196) C14H9N3O > (196) 235.245086669922 > (196) > (196) 3 > (196) D > (196) 6 > (196) MyriaScreenII > (196) http://myriascreen.com/ > (196) o1c(ccc1/C=C(\C#N)C#N)Nc1ccccc1 > (196) {[5-(phenylamino)-2-furyl]methylene}methane-1,1-dicarbonitrile > (196) 4 > (196) 4 > (196) 1 > (196) -3.61279058456421 > (196) 2.075275182724 > (196) 1 > (196) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 1 0 0 0 0 0999 V2000 -3.7400 0.1300 0.0000 O 0 0 0 0 0 0 -2.9100 -0.3500 0.0000 C 0 0 0 0 0 0 -2.0800 0.1300 0.0000 C 0 0 0 0 0 0 -1.2500 -0.3500 0.0000 C 0 0 0 0 0 0 -0.4200 0.1300 0.0000 C 0 0 2 0 0 0 0.0600 0.9600 0.0000 H 0 0 0 0 0 0 0.4200 -0.3500 0.0000 N 0 0 0 0 0 0 1.2500 0.1300 0.0000 C 0 0 0 0 0 0 2.0800 -0.3500 0.0000 C 0 0 0 0 0 0 2.0800 -1.3100 0.0000 S 0 0 0 0 0 0 2.9100 -1.7900 0.0000 C 0 0 0 0 0 0 3.7400 -1.3100 0.0000 C 0 0 0 0 0 0 2.9100 0.1300 0.0000 C 0 0 0 0 0 0 -0.8900 0.9600 0.0000 C 0 0 0 0 0 0 -1.8500 0.9600 0.0000 O 0 0 0 0 0 0 -0.4200 1.7900 0.0000 O 0 0 0 0 0 0 -2.9100 -1.3100 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 17 2 0 3 4 1 0 5 4 1 0 5 6 1 6 5 7 1 0 5 14 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 16 2 0 M END > (197) L133264 > (197) C10H13NO4S > (197) 243.283554077148 > (197) > (197) 3 > (197) E > (197) 6 > (197) MyriaScreenII > (197) http://myriascreen.com/ > (197) OC(CC[C@H](NCc1sccc1)(C(O)=O))=O > (197) (2S)-2-[(2-thienylmethyl)amino]pentanedioic acid > (197) 5 > (197) 4 > (197) 8 > (197) -2.77992725372314 > (197) 0.541418433189392 > (197) 4 > (197) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 N 0 0 0 0 0 0 1.3000 -1.7500 0.0000 O 0 0 0 0 0 0 3.0300 -1.7500 0.0000 O 0 0 0 0 0 0 -3.0300 1.7500 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 14 16 1 0 M CHG 2 14 1 16 -1 M END > (198) L133329 > (198) C12H9FN2O2 > (198) 232.214141845703 > (198) > (198) 3 > (198) F > (198) 6 > (198) MyriaScreenII > (198) http://myriascreen.com/ > (198) c1(ccc(cc1)Nc1c(cccc1)[N+](=O)[O-])F > (198) (4-fluorophenyl)(2-nitrophenyl)amine > (198) 4 > (198) 4 > (198) 0 > (198) -3.96090841293335 > (198) 3.5189836025238 > (198) 2 > (198) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.9600 0.0000 O 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 0.8400 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 3.3300 -0.9600 0.0000 C 0 0 0 0 0 0 4.1700 -0.4800 0.0000 N 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 3.3400 0.9600 0.0000 N 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 N 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3300 -0.9600 0.0000 C 0 0 0 0 0 0 -4.1700 -0.4800 0.0000 C 0 0 0 0 0 0 -4.1700 0.4800 0.0000 C 0 0 0 0 0 0 -3.3300 0.9600 0.0000 C 0 0 0 0 0 0 -2.5000 0.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 12 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 3 0 10 11 3 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (199) L133418 > (199) C14H15N3O > (199) 241.292724609375 > (199) > (199) 3 > (199) G > (199) 6 > (199) MyriaScreenII > (199) http://myriascreen.com/ > (199) o1c(ccc1/C=C(\C#N)C#N)NC1CCCCC1 > (199) {[5-(cyclohexylamino)-2-furyl]methylene}methane-1,1-dicarbonitrile > (199) 4 > (199) 4 > (199) 2 > (199) -3.80707883834839 > (199) 2.61341762542725 > (199) 1 > (199) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.0000 0.6900 0.0000 N 0 0 0 0 0 0 -0.8000 1.1500 0.0000 C 0 0 0 0 0 0 -0.8000 2.0700 0.0000 C 0 0 0 0 0 0 0.8000 2.0700 0.0000 C 0 0 0 0 0 0 0.7900 1.1500 0.0000 C 0 0 0 0 0 0 1.5900 0.6900 0.0000 C 0 0 0 0 0 0 2.3900 1.1500 0.0000 O 0 0 0 0 0 0 1.5900 -0.2300 0.0000 O 0 0 0 0 0 0 -1.5900 0.6900 0.0000 O 0 0 0 0 0 0 0.0000 -0.2300 0.0000 C 0 0 0 0 0 0 -0.7900 -0.6900 0.0000 C 0 0 0 0 0 0 -2.3900 -0.6900 0.0000 C 0 0 0 0 0 0 -2.3900 -1.6100 0.0000 C 0 0 0 0 0 0 -1.5900 -2.0700 0.0000 S 0 0 0 0 0 0 -0.7900 -1.6100 0.0000 C 0 0 0 0 0 0 0.0000 -2.0700 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 1 0 2 9 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 10 11 1 0 11 12 1 0 11 15 2 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (200) L133817 > (200) C10H10BrNO3S > (200) 304.164337158203 > (200) > (200) 3 > (200) H > (200) 6 > (200) MyriaScreenII > (200) http://myriascreen.com/ > (200) N1(C(CCC1C(O)=O)=O)Cc1c(scc1)Br > (200) 1-[(2-bromo(3-thienyl))methyl]-5-oxopyrrolidine-2-carboxylic acid > (200) 4 > (200) 4 > (200) 4 > (200) -3.37796783447266 > (200) 1.63401174545288 > (200) 3 > (200) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 2.1000 0.4700 0.0000 C 0 0 0 0 0 0 2.9200 0.9500 0.0000 C 0 0 0 0 0 0 3.7500 0.4700 0.0000 C 0 0 0 0 0 0 3.7500 -0.5000 0.0000 C 0 0 0 0 0 0 2.9200 -0.9800 0.0000 C 0 0 0 0 0 0 2.0900 -0.5000 0.0000 C 0 0 0 0 0 0 2.9200 -1.9500 0.0000 C 0 0 0 0 0 0 2.9200 1.9200 0.0000 C 0 0 0 0 0 0 1.2600 0.9500 0.0000 N 0 0 0 0 0 0 0.4200 0.4700 0.0000 C 0 0 0 0 0 0 -0.4200 0.9700 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 0.9700 0.0000 C 0 0 0 0 0 0 -2.0800 1.9400 0.0000 C 0 0 0 0 0 0 -3.7500 1.9500 0.0000 C 0 0 0 0 0 0 -3.7500 0.9800 0.0000 C 0 0 0 0 0 0 -2.9200 0.5000 0.0000 O 0 0 0 0 0 0 -1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 -0.4900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 9 10 1 0 10 11 1 0 10 19 2 0 11 12 1 0 12 13 1 0 12 18 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (201) ST005143 > (201) C16H23NO2 > (201) 261.364166259766 > (201) > (201) 3 > (201) A > (201) 7 > (201) MyriaScreenII > (201) http://myriascreen.com/ > (201) c1(NC(CC(C2OCCC2)C)=O)c(ccc(c1)C)C > (201) N-(2,5-dimethylphenyl)-3-oxolan-2-ylbutanamide > (201) 3 > (201) 4 > (201) 3 > (201) -4.39533185958862 > (201) 4.06607627868652 > (201) 2 > (201) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.1600 0.2700 0.0000 C 0 0 0 0 0 0 -1.1400 0.5400 0.0000 C 0 0 0 0 0 0 -1.4100 1.4900 0.0000 C 0 0 0 0 0 0 -2.3700 1.7600 0.0000 C 0 0 0 0 0 0 -3.0600 1.0400 0.0000 C 0 0 0 0 0 0 -2.8200 0.1000 0.0000 C 0 0 0 0 0 0 -1.8600 -0.1600 0.0000 C 0 0 0 0 0 0 -3.9400 1.4900 0.0000 O 0 0 0 0 0 0 -3.8100 2.4900 0.0000 C 0 0 0 0 0 0 -2.8200 2.6400 0.0000 O 0 0 0 0 0 0 0.5600 0.9900 0.0000 O 0 0 0 0 0 0 0.0700 -0.6600 0.0000 N 0 0 0 0 0 0 1.0700 -0.9300 0.0000 C 0 0 0 0 0 0 1.7900 -0.2400 0.0000 C 0 0 0 0 0 0 2.7400 -0.5100 0.0000 C 0 0 0 0 0 0 2.9900 -1.4600 0.0000 C 0 0 0 0 0 0 2.2700 -2.1900 0.0000 C 0 0 0 0 0 0 1.3100 -1.9200 0.0000 C 0 0 0 0 0 0 0.5900 -2.6400 0.0000 O 0 0 0 0 0 0 -0.3700 -2.3900 0.0000 C 0 0 0 0 0 0 3.9400 -1.7300 0.0000 Cl 0 0 0 0 0 0 3.4700 0.1900 0.0000 O 0 0 0 0 0 0 3.2300 1.1700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 22 1 0 16 17 1 0 16 21 1 0 17 18 2 0 18 19 1 0 19 20 1 0 22 23 1 0 M END > (202) ST005271 > (202) C16H14ClNO5 > (202) 335.743591308594 > (202) > (202) 3 > (202) B > (202) 7 > (202) MyriaScreenII > (202) http://myriascreen.com/ > (202) C(Nc1cc(OC)c(cc1OC)Cl)(c1cc2OCOc2cc1)=O > (202) 2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(4-chloro-2,5-dimethoxyphenyl)carboxamide > (202) 6 > (202) 4 > (202) 3 > (202) -4.08811378479004 > (202) 2.78711986541748 > (202) 5 > (202) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 29 0 0 0 0 0 0 0 0999 V2000 -1.5100 0.8700 0.0000 C 0 0 0 0 0 0 -2.5000 0.8700 0.0000 C 0 0 0 0 0 0 -3.0000 1.7200 0.0000 O 0 0 0 0 0 0 -3.9900 1.7200 0.0000 C 0 0 0 0 0 0 -4.4800 0.8700 0.0000 C 0 0 0 0 0 0 -5.4800 0.8700 0.0000 C 0 0 0 0 0 0 -5.9700 1.7200 0.0000 C 0 0 0 0 0 0 -5.4800 2.5800 0.0000 C 0 0 0 0 0 0 -4.4800 2.5800 0.0000 C 0 0 0 0 0 0 -7.0000 1.7200 0.0000 Cl 0 0 0 0 0 0 -3.9900 -0.0400 0.0000 Cl 0 0 0 0 0 0 -1.0100 0.0000 0.0000 C 0 0 0 0 0 0 -0.0200 0.0000 0.0000 C 0 0 0 0 0 0 0.4800 0.8700 0.0000 O 0 0 0 0 0 0 0.4800 -0.8700 0.0000 N 0 0 0 0 0 0 1.4700 -0.8700 0.0000 C 0 0 0 0 0 0 1.9700 -1.7200 0.0000 C 0 0 0 0 0 0 2.9900 -1.7200 0.0000 C 0 0 0 0 0 0 3.4900 -0.8700 0.0000 C 0 0 0 0 0 0 2.9900 0.0000 0.0000 C 0 0 0 0 0 0 1.9700 0.0000 0.0000 C 0 0 0 0 0 0 4.4800 -0.8700 0.0000 S 0 0 0 0 0 0 4.4800 -1.8900 0.0000 O 0 0 0 0 0 0 4.4800 0.1300 0.0000 O 0 0 0 0 0 0 5.5100 -0.8700 0.0000 N 0 0 0 0 0 0 6.0100 -1.7200 0.0000 C 0 0 0 0 0 0 7.0000 -1.7200 0.0000 C 0 0 0 0 0 0 5.5100 -2.5800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 5 11 1 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 22 23 2 0 22 24 2 0 22 25 1 0 25 26 1 0 26 27 1 0 26 28 2 0 M END > (203) ST005293 > (203) C18H18Cl2N2O5S > (203) 445.322814941406 > (203) > (203) 3 > (203) C > (203) 7 > (203) MyriaScreenII > (203) http://myriascreen.com/ > (203) C(COc1c(cc(cc1)Cl)Cl)CC(Nc1ccc(S(NC(=O)C)(=O)=O)cc1)=O > (203) N-{4-[(acetylamino)sulfonyl]phenyl}-4-(2,4-dichlorophenoxy)butanamide > (203) 7 > (203) 4 > (203) 5 > (203) -4.53496408462524 > (203) 2.80773210525513 > (203) 5 > (203) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 1.2700 -0.8200 0.0000 C 0 0 0 0 0 0 0.9500 0.1200 0.0000 C 0 0 0 0 0 0 -0.0300 0.4400 0.0000 N 0 0 0 0 0 0 -0.2500 1.4300 0.0000 C 0 0 0 0 0 0 -1.1800 1.7400 0.0000 C 0 0 0 0 0 0 -1.3900 2.7300 0.0000 C 0 0 0 0 0 0 -2.3100 3.0500 0.0000 C 0 0 0 0 0 0 -3.0700 2.3800 0.0000 C 0 0 0 0 0 0 -3.9900 2.6900 0.0000 C 0 0 0 0 0 0 -4.2100 3.6400 0.0000 C 0 0 0 0 0 0 -3.4500 4.3300 0.0000 C 0 0 0 0 0 0 -2.5300 4.0100 0.0000 C 0 0 0 0 0 0 0.5100 2.1000 0.0000 O 0 0 0 0 0 0 1.7100 0.7000 0.0000 S 0 0 0 0 0 0 2.5700 0.1200 0.0000 C 0 0 0 0 0 0 2.2500 -0.8200 0.0000 C 0 0 0 0 0 0 2.9400 -1.5400 0.0000 C 0 0 0 0 0 0 3.8900 -1.3200 0.0000 C 0 0 0 0 0 0 4.2100 -0.3700 0.0000 C 0 0 0 0 0 0 3.5100 0.3600 0.0000 C 0 0 0 0 0 0 0.6400 -1.6700 0.0000 C 0 0 0 0 0 0 -0.3800 -1.5400 0.0000 O 0 0 0 0 0 0 1.0400 -2.5900 0.0000 O 0 0 0 0 0 0 0.4800 -3.4100 0.0000 C 0 0 0 0 0 0 0.8800 -4.3300 0.0000 C 0 0 0 0 0 0 -0.5400 -3.2800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 16 1 0 1 21 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 M END > (204) ST005303 > (204) C21H25NO3S > (204) 371.500427246094 > (204) > (204) 3 > (204) D > (204) 7 > (204) MyriaScreenII > (204) http://myriascreen.com/ > (204) c1(c(sc2c1CCCC2)NC(=O)CCc1ccccc1)C(OC(C)C)=O > (204) methylethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-c arboxylate > (204) 4 > (204) 3 > (204) 5 > (204) -5.55659532546997 > (204) 6.27037715911865 > (204) 3 > (204) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.2600 0.0000 C 0 0 0 0 0 0 -2.1800 -0.2600 0.0000 C 0 0 0 0 0 0 -3.0300 0.2300 0.0000 C 0 0 0 0 0 0 -3.8900 -0.2600 0.0000 N 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7600 0.0000 C 0 0 0 0 0 0 -2.1800 -1.2600 0.0000 N 0 0 0 0 0 0 -1.3100 1.2600 0.0000 O 0 0 0 0 0 0 -0.4500 -0.2500 0.0000 N 0 0 0 0 0 0 0.4300 0.2600 0.0000 C 0 0 0 0 0 0 1.2900 -0.2500 0.0000 C 0 0 0 0 0 0 2.1600 0.2500 0.0000 C 0 0 0 0 0 0 2.1600 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7600 0.0000 C 0 0 0 0 0 0 0.4300 1.2600 0.0000 C 0 0 0 0 0 0 3.0400 1.7500 0.0000 O 0 0 0 0 0 0 3.9000 1.2200 0.0000 C 0 0 0 0 0 0 1.2700 -1.2400 0.0000 O 0 0 0 0 0 0 0.4100 -1.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 9 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 11 18 1 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 1 0 18 19 1 0 M END > (205) ST005355 > (205) C13H13N3O3 > (205) 259.2646484375 > (205) > (205) 3 > (205) E > (205) 7 > (205) MyriaScreenII > (205) http://myriascreen.com/ > (205) C(Nc1c(cc(cc1)OC)OC)(c1nccnc1)=O > (205) N-(2,4-dimethoxyphenyl)pyrazin-2-ylcarboxamide > (205) 6 > (205) 4 > (205) 3 > (205) -3.22269558906555 > (205) 0.658426284790039 > (205) 3 > (205) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 0.6000 -0.2800 0.0000 C 0 0 0 0 0 0 1.4900 -0.6900 0.0000 C 0 0 0 0 0 0 2.2000 0.0600 0.0000 C 0 0 0 0 0 0 1.7000 0.9300 0.0000 C 0 0 0 0 0 0 2.2000 1.8100 0.0000 C 0 0 0 0 0 0 3.1900 1.8100 0.0000 C 0 0 0 0 0 0 3.6900 0.9300 0.0000 C 0 0 0 0 0 0 3.1900 0.0600 0.0000 C 0 0 0 0 0 0 0.7000 0.7200 0.0000 S 0 0 0 0 0 0 1.6600 -1.6600 0.0000 C 0 0 0 0 0 0 2.5800 -1.9800 0.0000 O 0 0 0 0 0 0 3.3500 -1.3400 0.0000 C 0 0 0 0 0 0 4.3300 -1.8000 0.0000 C 0 0 0 0 0 0 0.9000 -2.2800 0.0000 O 0 0 0 0 0 0 -0.2600 -0.7800 0.0000 N 0 0 0 0 0 0 -1.1300 -0.3100 0.0000 C 0 0 0 0 0 0 -1.9800 -0.8100 0.0000 C 0 0 0 0 0 0 -2.9200 -0.5100 0.0000 C 0 0 0 0 0 0 -3.1500 0.4700 0.0000 C 0 0 0 0 0 0 -4.1100 0.7600 0.0000 C 0 0 0 0 0 0 -4.3300 1.7400 0.0000 C 0 0 0 0 0 0 -3.6000 2.4100 0.0000 C 0 0 0 0 0 0 -2.6500 2.1100 0.0000 C 0 0 0 0 0 0 -2.4200 1.1400 0.0000 C 0 0 0 0 0 0 -3.5000 -1.3100 0.0000 N 0 0 0 0 0 0 -2.9200 -2.1100 0.0000 O 0 0 0 0 0 0 -1.9800 -1.8100 0.0000 C 0 0 0 0 0 0 -1.1600 -2.4100 0.0000 C 0 0 0 0 0 0 -1.1300 0.6800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 9 1 0 1 15 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 1 0 15 16 1 0 16 17 1 0 16 29 2 0 17 18 1 0 17 27 2 0 18 19 1 0 18 25 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (206) ST005449 > (206) C22H22N2O4S > (206) 410.493774414063 > (206) > (206) 3 > (206) F > (206) 7 > (206) MyriaScreenII > (206) http://myriascreen.com/ > (206) c1(c(c2CCCCc2s1)C(=O)OCC)NC(c1c(noc1C)c1ccccc1)=O > (206) ethyl 2-[(5-methyl-3-phenylisoxazol-4-yl)carbonylamino]-4,5,6,7-tetrahydrobenz o[b]thiophene-3-carboxylate > (206) 6 > (206) 4 > (206) 4 > (206) -5.46855401992798 > (206) 5.62991571426392 > (206) 4 > (206) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.5400 -0.9600 0.0000 C 0 0 0 0 0 0 -3.0300 -0.0600 0.0000 C 0 0 0 0 0 0 -4.0500 -0.0600 0.0000 C 0 0 0 0 0 0 -4.5300 0.8000 0.0000 C 0 0 0 0 0 0 -4.0500 1.6500 0.0000 C 0 0 0 0 0 0 -3.0500 1.6500 0.0000 C 0 0 0 0 0 0 -2.5400 0.8000 0.0000 C 0 0 0 0 0 0 -4.5300 2.5500 0.0000 F 0 0 0 0 0 0 -3.0300 -1.8100 0.0000 O 0 0 0 0 0 0 -1.5200 -0.9600 0.0000 N 0 0 0 0 0 0 -1.0300 -0.0600 0.0000 C 0 0 0 0 0 0 -0.0500 -0.0600 0.0000 C 0 0 0 0 0 0 0.4800 -0.9600 0.0000 N 0 0 0 0 0 0 1.4600 -0.9600 0.0000 C 0 0 0 0 0 0 1.9400 -1.8100 0.0000 C 0 0 0 0 0 0 2.9600 -1.8100 0.0000 C 0 0 0 0 0 0 3.4600 -0.9600 0.0000 C 0 0 0 0 0 0 2.9400 -0.0600 0.0000 C 0 0 0 0 0 0 1.9400 -0.0600 0.0000 C 0 0 0 0 0 0 4.4400 -1.1700 0.0000 O 0 0 0 0 0 0 4.5300 -2.1200 0.0000 C 0 0 0 0 0 0 3.6300 -2.5500 0.0000 O 0 0 0 0 0 0 -0.0100 -1.8100 0.0000 C 0 0 0 0 0 0 -1.0300 -1.8100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 10 11 1 0 10 24 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 23 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 16 22 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 1 0 21 22 1 0 23 24 1 0 M END > (207) ST005458 > (207) C18H17FN2O3 > (207) 328.343048095703 > (207) > (207) 3 > (207) G > (207) 7 > (207) MyriaScreenII > (207) http://myriascreen.com/ > (207) C(N1CCN(CC1)c1cc2OCOc2cc1)(c1ccc(cc1)F)=O > (207) 4-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)piperazinyl 4-fluorophenyl ketone > (207) 5 > (207) 4 > (207) 0 > (207) -4.2361741065979 > (207) 2.56507325172424 > (207) 3 > (207) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -1.0800 0.3300 0.0000 C 0 0 0 0 0 0 -0.0900 0.3300 0.0000 C 0 0 0 0 0 0 0.3800 -0.5300 0.0000 O 0 0 0 0 0 0 0.4100 1.1900 0.0000 N 0 0 0 0 0 0 1.3900 1.1900 0.0000 C 0 0 0 0 0 0 1.8800 0.3300 0.0000 C 0 0 0 0 0 0 2.8900 0.3300 0.0000 C 0 0 0 0 0 0 3.4000 1.1900 0.0000 C 0 0 0 0 0 0 2.8900 2.0500 0.0000 C 0 0 0 0 0 0 1.8800 2.0500 0.0000 C 0 0 0 0 0 0 4.3900 1.1900 0.0000 Cl 0 0 0 0 0 0 -1.5900 -0.5300 0.0000 C 0 0 0 0 0 0 -2.6300 -0.5300 0.0000 C 0 0 0 0 0 0 -3.1300 -1.3900 0.0000 C 0 0 0 0 0 0 -2.7800 -2.2900 0.0000 C 0 0 0 0 0 0 -3.5600 -2.9200 0.0000 C 0 0 0 0 0 0 -4.3900 -2.3800 0.0000 C 0 0 0 0 0 0 -4.1300 -1.4200 0.0000 S 0 0 0 0 0 0 -3.1300 0.3300 0.0000 N 0 0 0 0 0 0 -2.6000 1.1900 0.0000 C 0 0 0 0 0 0 -1.5900 1.1900 0.0000 C 0 0 0 0 0 0 -1.0800 2.0500 0.0000 C 0 0 0 0 0 0 -1.5900 2.9200 0.0000 C 0 0 0 0 0 0 -2.6300 2.9200 0.0000 C 0 0 0 0 0 0 -3.1300 2.0500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 21 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 12 13 2 0 13 14 1 0 13 19 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 2 0 20 21 1 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (208) ST005459 > (208) C20H13ClN2OS > (208) 364.854797363281 > (208) > (208) 3 > (208) H > (208) 7 > (208) MyriaScreenII > (208) http://myriascreen.com/ > (208) c1(C(Nc2ccc(cc2)Cl)=O)cc(c2sccc2)nc2c1cccc2 > (208) N-(4-chlorophenyl)(2-(2-thienyl)(4-quinolyl))carboxamide > (208) 3 > (208) 4 > (208) 2 > (208) -5.33298873901367 > (208) 5.72106647491455 > (208) 1 > (208) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -0.2100 -1.1400 0.0000 C 0 0 0 0 0 0 -0.7800 -0.3400 0.0000 C 0 0 0 0 0 0 -1.7400 -0.6400 0.0000 C 0 0 0 0 0 0 -1.7400 -1.6600 0.0000 C 0 0 0 0 0 0 -2.6100 -2.1600 0.0000 C 0 0 0 0 0 0 -3.4400 -1.6200 0.0000 C 0 0 0 0 0 0 -4.3400 -2.1300 0.0000 C 0 0 0 0 0 0 -3.8600 -3.0400 0.0000 C 0 0 0 0 0 0 -5.2400 -2.6400 0.0000 C 0 0 0 0 0 0 -4.8600 -1.2400 0.0000 C 0 0 0 0 0 0 -3.4400 -0.6600 0.0000 C 0 0 0 0 0 0 -2.6100 -0.1600 0.0000 C 0 0 0 0 0 0 -0.7800 -1.9500 0.0000 S 0 0 0 0 0 0 -0.4400 0.5900 0.0000 C 0 0 0 0 0 0 -1.0900 1.3400 0.0000 O 0 0 0 0 0 0 -0.7500 2.2800 0.0000 C 0 0 0 0 0 0 -1.4500 3.0400 0.0000 C 0 0 0 0 0 0 0.5000 0.7300 0.0000 O 0 0 0 0 0 0 0.7800 -1.1800 0.0000 N 0 0 0 0 0 0 1.2900 -2.0400 0.0000 C 0 0 0 0 0 0 2.2800 -2.0700 0.0000 C 0 0 0 0 0 0 2.7900 -1.1800 0.0000 C 0 0 0 0 0 0 3.7800 -1.1800 0.0000 C 0 0 0 0 0 0 4.2500 -2.0400 0.0000 C 0 0 0 0 0 0 3.8000 -2.9100 0.0000 C 0 0 0 0 0 0 2.7900 -2.9100 0.0000 C 0 0 0 0 0 0 5.2400 -2.0400 0.0000 Cl 0 0 0 0 0 0 0.7800 -2.9100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 13 1 0 1 19 1 0 2 3 1 0 2 14 1 0 3 4 2 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 7 9 1 0 7 10 1 0 11 12 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 1 0 19 20 1 0 20 21 1 0 20 28 2 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 24 27 1 0 25 26 1 0 M END > (209) ST005502 > (209) C22H26ClNO3S > (209) 419.972076416016 > (209) > (209) 3 > (209) A > (209) 8 > (209) MyriaScreenII > (209) http://myriascreen.com/ > (209) c1(c(c2CCC(Cc2s1)C(C)(C)C)C(=O)OCC)NC(c1ccc(cc1)Cl)=O > (209) ethyl 6-(tert-butyl)-2-[(4-chlorophenyl)carbonylamino]-4,5,6,7-tetrahydrobenzo [b]thiophene-3-carboxylate > (209) 4 > (209) 3 > (209) 3 > (209) -6.13660478591919 > (209) 7.67849206924438 > (209) 3 > (209) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 0.7600 0.0000 0.0000 C 0 0 0 0 0 0 -0.2500 0.0000 0.0000 C 0 0 0 0 0 0 -0.7400 0.8700 0.0000 C 0 0 0 0 0 0 -1.7600 0.8700 0.0000 C 0 0 0 0 0 0 -2.2500 0.0000 0.0000 N 0 0 0 0 0 0 -1.7600 -0.8700 0.0000 C 0 0 0 0 0 0 -0.7400 -0.8700 0.0000 C 0 0 0 0 0 0 1.2400 0.8500 0.0000 C 0 0 0 0 0 0 1.2500 -0.8600 0.0000 N 0 0 0 0 0 0 2.2500 -0.8600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 9 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 9 10 1 0 M END > (210) ST005504 > (210) C7H8N2O > (210) 136.153396606445 > (210) > (210) 3 > (210) B > (210) 8 > (210) MyriaScreenII > (210) http://myriascreen.com/ > (210) C(=N\O)(/c1ccncc1)C > (210) 1-(hydroxyimino)-1-(4-pyridyl)ethane > (210) 3 > (210) 4 > (210) 1 > (210) -2.6184184551239 > (210) 0.408455371856689 > (210) 1 > (210) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.7700 -0.4200 0.0000 C 0 0 0 0 0 0 -1.2600 0.4400 0.0000 C 0 0 0 0 0 0 -2.2600 0.4500 0.0000 C 0 0 0 0 0 0 -2.7800 -0.4100 0.0000 C 0 0 0 0 0 0 -2.2700 -1.2900 0.0000 C 0 0 0 0 0 0 -1.2800 -1.2900 0.0000 C 0 0 0 0 0 0 -2.7500 -2.1500 0.0000 C 0 0 0 0 0 0 -3.7500 -2.1800 0.0000 O 0 0 0 0 0 0 -0.7500 1.3000 0.0000 O 0 0 0 0 0 0 -1.2400 2.1800 0.0000 C 0 0 0 0 0 0 0.2500 -0.4200 0.0000 C 0 0 0 0 0 0 0.7500 -1.2900 0.0000 S 0 0 0 0 0 0 1.7600 -1.3100 0.0000 C 0 0 0 0 0 0 2.2600 -0.4400 0.0000 C 0 0 0 0 0 0 3.2500 -0.4400 0.0000 C 0 0 0 0 0 0 3.7500 -1.3100 0.0000 C 0 0 0 0 0 0 3.2400 -2.1600 0.0000 C 0 0 0 0 0 0 2.2400 -2.1500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 11 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (211) ST005550 > (211) C14H13NO2S > (211) 259.328765869141 > (211) > (211) 3 > (211) C > (211) 8 > (211) MyriaScreenII > (211) http://myriascreen.com/ > (211) c1(c(ccc(c1)C=O)OC)CSc1ncccc1 > (211) 4-methoxy-3-(2-pyridylthiomethyl)benzaldehyde > (211) 3 > (211) 4 > (211) 5 > (211) -4.01132154464722 > (211) 2.74763679504395 > (211) 2 > (211) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.2800 1.0300 0.0000 C 0 0 0 0 0 0 -0.4200 0.5500 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4300 -0.9900 0.0000 C 0 0 0 0 0 0 1.3100 -0.5100 0.0000 C 0 0 0 0 0 0 2.1600 -1.0200 0.0000 C 0 0 0 0 0 0 2.1600 -2.0300 0.0000 C 0 0 0 0 0 0 1.2700 -2.5100 0.0000 C 0 0 0 0 0 0 0.4300 -1.9900 0.0000 C 0 0 0 0 0 0 3.0200 -0.5100 0.0000 O 0 0 0 0 0 0 3.8800 -0.9900 0.0000 C 0 0 0 0 0 0 -1.2800 -0.9900 0.0000 N 0 0 0 0 0 0 -2.1500 -0.4800 0.0000 C 0 0 0 0 0 0 -2.1500 0.5500 0.0000 C 0 0 0 0 0 0 -3.0200 1.0500 0.0000 C 0 0 0 0 0 0 -3.8800 0.5500 0.0000 C 0 0 0 0 0 0 -3.8800 -0.4800 0.0000 C 0 0 0 0 0 0 -3.0200 -0.9600 0.0000 C 0 0 0 0 0 0 -1.2600 2.0200 0.0000 C 0 0 0 0 0 0 -0.3900 2.4300 0.0000 O 0 0 0 0 0 0 -2.1300 2.5100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 14 1 0 1 19 1 0 2 3 1 0 3 4 1 0 3 12 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 19 21 2 0 M END > (212) ST005556 > (212) C17H13NO3 > (212) 279.295166015625 > (212) > (212) 3 > (212) D > (212) 8 > (212) MyriaScreenII > (212) http://myriascreen.com/ > (212) c1(cc(c2cc(OC)ccc2)nc2c1cccc2)C(=O)O > (212) 2-(3-methoxyphenyl)quinoline-4-carboxylic acid > (212) 4 > (212) 4 > (212) 4 > (212) -4.46547174453735 > (212) 4.30370569229126 > (212) 3 > (212) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.7400 3.0500 0.0000 C 0 0 0 0 0 0 -1.2500 2.1800 0.0000 O 0 0 0 0 0 0 -1.7400 1.3000 0.0000 C 0 0 0 0 0 0 -1.2500 0.4500 0.0000 C 0 0 0 0 0 0 -0.2400 0.4500 0.0000 C 0 0 0 0 0 0 0.2500 -0.4300 0.0000 O 0 0 0 0 0 0 1.2400 -0.4500 0.0000 C 0 0 0 0 0 0 1.7400 -1.3000 0.0000 C 0 0 0 0 0 0 2.7500 -1.3200 0.0000 C 0 0 0 0 0 0 3.2400 -0.4500 0.0000 C 0 0 0 0 0 0 4.2300 -0.4700 0.0000 C 0 0 0 0 0 0 2.7500 0.4300 0.0000 C 0 0 0 0 0 0 1.7600 0.4300 0.0000 C 0 0 0 0 0 0 1.2400 -2.1700 0.0000 N 0 0 0 0 0 0 1.7400 -3.0500 0.0000 O 0 0 0 0 0 0 0.2500 -2.1700 0.0000 O 0 0 0 0 0 0 -1.7600 -0.4300 0.0000 C 0 0 0 0 0 0 -2.7500 -0.4300 0.0000 C 0 0 0 0 0 0 -3.2400 0.4500 0.0000 C 0 0 0 0 0 0 -2.7500 1.3200 0.0000 C 0 0 0 0 0 0 -3.2400 -1.3000 0.0000 C 0 0 0 0 0 0 -4.2300 -1.3200 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 20 2 0 4 5 1 0 4 17 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 14 15 2 0 14 16 1 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 21 22 2 0 M CHG 2 14 1 16 -1 M END > (213) ST005567 > (213) C16H15NO5 > (213) 301.298828125 > (213) > (213) 3 > (213) E > (213) 8 > (213) MyriaScreenII > (213) http://myriascreen.com/ > (213) COc1c(COc2c([N+]([O-])=O)cc(cc2)C)cc(C=O)cc1 > (213) 4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]benzaldehyde > (213) 6 > (213) 4 > (213) 5 > (213) -4.51890754699707 > (213) 4.11493825912476 > (213) 5 > (213) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 1.2600 0.4300 0.0000 C 0 0 0 0 0 0 1.7600 -0.4300 0.0000 C 0 0 0 0 0 0 2.7500 -0.4300 0.0000 C 0 0 0 0 0 0 3.2500 0.4300 0.0000 C 0 0 0 0 0 0 2.7500 1.2900 0.0000 C 0 0 0 0 0 0 1.7600 1.2900 0.0000 C 0 0 0 0 0 0 1.2600 2.1700 0.0000 Cl 0 0 0 0 0 0 4.2500 0.4300 0.0000 Cl 0 0 0 0 0 0 1.2600 -1.3200 0.0000 Cl 0 0 0 0 0 0 0.2500 0.4300 0.0000 O 0 0 0 0 0 0 -0.2400 -0.4300 0.0000 C 0 0 0 0 0 0 -1.2400 -0.4300 0.0000 C 0 0 0 0 0 0 -1.7300 0.4300 0.0000 C 0 0 0 0 0 0 -2.7400 0.4300 0.0000 C 0 0 0 0 0 0 -3.2300 -0.4300 0.0000 C 0 0 0 0 0 0 -2.7400 -1.2900 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2900 0.0000 C 0 0 0 0 0 0 -3.2600 -2.1700 0.0000 C 0 0 0 0 0 0 -4.2500 -2.1700 0.0000 O 0 0 0 0 0 0 -1.2400 1.3200 0.0000 O 0 0 0 0 0 0 -1.7300 2.1700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 13 20 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 20 21 1 0 M END > (214) ST005568 > (214) C15H11Cl3O3 > (214) 345.608642578125 > (214) > (214) 3 > (214) F > (214) 8 > (214) MyriaScreenII > (214) http://myriascreen.com/ > (214) c1(c(cc(cc1Cl)Cl)Cl)OCc1c(ccc(c1)C=O)OC > (214) 4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]benzaldehyde > (214) 3 > (214) 4 > (214) 4 > (214) -4.95767498016357 > (214) 5.36439228057861 > (214) 3 > (214) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.6300 -0.5000 0.0000 C 0 0 0 0 0 0 0.3800 -0.5900 0.0000 C 0 0 0 0 0 0 0.7600 0.3600 0.0000 C 0 0 0 0 0 0 1.7200 0.6200 0.0000 C 0 0 0 0 0 0 2.4300 -0.0900 0.0000 C 0 0 0 0 0 0 3.3900 0.1800 0.0000 C 0 0 0 0 0 0 3.6500 1.1400 0.0000 C 0 0 0 0 0 0 2.9400 1.8200 0.0000 C 0 0 0 0 0 0 1.9900 1.5700 0.0000 C 0 0 0 0 0 0 0.0100 0.9900 0.0000 N 0 0 0 0 0 0 -0.8600 0.4800 0.0000 N 0 0 0 0 0 0 -1.7800 0.8700 0.0000 C 0 0 0 0 0 0 -2.5900 0.2900 0.0000 C 0 0 0 0 0 0 -3.5100 0.6600 0.0000 C 0 0 0 0 0 0 -3.6500 1.6500 0.0000 C 0 0 0 0 0 0 -2.8500 2.2700 0.0000 C 0 0 0 0 0 0 -1.9300 1.8700 0.0000 C 0 0 0 0 0 0 0.9100 -1.4400 0.0000 C 0 0 0 0 0 0 0.3900 -2.2700 0.0000 O 0 0 0 0 0 0 1.9300 -1.3900 0.0000 O 0 0 0 0 0 0 -1.2800 -1.2500 0.0000 C 0 0 0 0 0 0 -2.2300 -0.9900 0.0000 O 0 0 0 0 0 0 -0.9400 -2.2300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 11 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 10 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 18 20 2 0 21 22 1 0 21 23 2 0 M END > (215) ST005579 > (215) C17H12N2O4 > (215) 308.293365478516 > (215) > (215) 3 > (215) G > (215) 8 > (215) MyriaScreenII > (215) http://myriascreen.com/ > (215) c1(c(c(c2ccccc2)nn1c1ccccc1)C(=O)O)C(=O)O > (215) 1,3-diphenylpyrazole-4,5-dicarboxylic acid > (215) 6 > (215) 4 > (215) 4 > (215) -4.27979135513306 > (215) 4.17495441436768 > (215) 4 > (215) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.3800 -0.6000 0.0000 C 0 0 0 0 0 0 -0.6400 -0.5100 0.0000 C 0 0 0 0 0 0 -1.2800 -1.2600 0.0000 C 0 0 0 0 0 0 -0.8600 0.4800 0.0000 N 0 0 0 0 0 0 -1.7900 0.8600 0.0000 C 0 0 0 0 0 0 -1.9300 1.8700 0.0000 C 0 0 0 0 0 0 -2.8500 2.2600 0.0000 C 0 0 0 0 0 0 -3.6600 1.6500 0.0000 C 0 0 0 0 0 0 -3.5200 0.6500 0.0000 C 0 0 0 0 0 0 -2.5900 0.2800 0.0000 C 0 0 0 0 0 0 0.0100 0.9800 0.0000 N 0 0 0 0 0 0 0.7600 0.3500 0.0000 C 0 0 0 0 0 0 1.7200 0.6100 0.0000 C 0 0 0 0 0 0 2.0000 1.5600 0.0000 C 0 0 0 0 0 0 2.9400 1.8200 0.0000 C 0 0 0 0 0 0 3.6600 1.1400 0.0000 C 0 0 0 0 0 0 3.4000 0.1800 0.0000 C 0 0 0 0 0 0 2.4400 -0.0900 0.0000 C 0 0 0 0 0 0 0.9000 -1.4400 0.0000 C 0 0 0 0 0 0 0.3800 -2.2600 0.0000 O 0 0 0 0 0 0 1.9100 -1.4100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 19 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 2 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 1 0 19 21 2 0 M END > (216) ST005582 > (216) C17H14N2O2 > (216) 278.310424804688 > (216) > (216) 3 > (216) H > (216) 8 > (216) MyriaScreenII > (216) http://myriascreen.com/ > (216) c1(c(n(c2ccccc2)nc1c1ccccc1)C)C(=O)O > (216) 5-methyl-1,3-diphenylpyrazole-4-carboxylic acid > (216) 4 > (216) 4 > (216) 2 > (216) -4.67346286773682 > (216) 5.12010145187378 > (216) 2 > (216) 1 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 -0.0200 -0.0900 0.0000 C 0 0 0 0 0 0 -1.0100 -0.0900 0.0000 C 0 0 0 0 0 0 -1.5800 0.7100 0.0000 C 0 0 0 0 0 0 -1.3100 -1.0600 0.0000 N 0 0 0 0 0 0 -0.5000 -1.6300 0.0000 N 0 0 0 0 0 0 0.3000 -1.0600 0.0000 C 0 0 0 0 0 0 0.5700 0.7200 0.0000 N 0 0 0 0 0 0 1.5800 0.6200 0.0000 O 0 0 0 0 0 0 0.1800 1.6300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 7 1 0 2 3 1 0 2 4 2 0 4 5 1 0 5 6 1 0 7 8 1 0 7 9 2 0 M CHG 2 7 1 8 -1 M END > (217) ST005619 > (217) C4H5N3O2 > (217) 127.102722167969 > (217) > (217) 3 > (217) A > (217) 9 > (217) MyriaScreenII > (217) http://myriascreen.com/ > (217) c1([N+]([O-])=O)c(n[nH]c1)C > (217) 3-methyl-4-nitropyrazole > (217) 5 > (217) 4 > (217) 0 > (217) -2.44670009613037 > (217) 0.576577067375183 > (217) 2 > (217) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -2.2800 -0.0200 0.0000 C 0 0 0 0 0 0 -1.2800 -0.0200 0.0000 C 0 0 0 0 0 0 -0.7800 0.8500 0.0000 O 0 0 0 0 0 0 -0.7500 -0.8800 0.0000 N 0 0 0 0 0 0 0.2400 -0.8500 0.0000 C 0 0 0 0 0 0 0.7100 -1.6900 0.0000 C 0 0 0 0 0 0 1.7300 -1.7200 0.0000 C 0 0 0 0 0 0 2.2600 -0.8500 0.0000 C 0 0 0 0 0 0 1.7600 0.0100 0.0000 C 0 0 0 0 0 0 2.2700 0.8700 0.0000 C 0 0 0 0 0 0 3.2700 0.8500 0.0000 C 0 0 0 0 0 0 1.8000 1.7200 0.0000 O 0 0 0 0 0 0 0.7300 0.0100 0.0000 C 0 0 0 0 0 0 -2.2800 -1.0300 0.0000 F 0 0 0 0 0 0 -2.2800 0.9900 0.0000 F 0 0 0 0 0 0 -3.2700 -0.0200 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 13 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 10 12 2 0 M END > (218) ST005656 > (218) C10H8F3NO2 > (218) 231.174270629883 > (218) > (218) 3 > (218) B > (218) 9 > (218) MyriaScreenII > (218) http://myriascreen.com/ > (218) C(C(Nc1cc(C(=O)C)ccc1)=O)(F)(F)F > (218) N-(3-acetylphenyl)-2,2,2-trifluoroacetamide > (218) 3 > (218) 4 > (218) 1 > (218) -3.40468740463257 > (218) 2.34864735603333 > (218) 2 > (218) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 3.0600 -1.9600 0.0000 C 0 0 0 0 0 0 3.0300 -0.9400 0.0000 C 0 0 0 0 0 0 2.1500 -0.4700 0.0000 C 0 0 0 0 0 0 1.2900 -0.9800 0.0000 C 0 0 0 0 0 0 0.4300 -0.4900 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4400 1.0000 0.0000 C 0 0 0 0 0 0 -1.3100 0.5000 0.0000 C 0 0 0 0 0 0 -1.3100 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1800 -0.9800 0.0000 C 0 0 0 0 0 0 -3.0600 -0.4900 0.0000 C 0 0 0 0 0 0 -3.0600 0.5000 0.0000 C 0 0 0 0 0 0 -2.1800 1.0000 0.0000 C 0 0 0 0 0 0 -0.4400 -0.9800 0.0000 N 0 0 0 0 0 0 -0.4400 1.9800 0.0000 C 0 0 0 0 0 0 0.4400 2.4100 0.0000 O 0 0 0 0 0 0 -1.3300 2.4800 0.0000 O 0 0 0 0 0 0 1.2900 1.0000 0.0000 C 0 0 0 0 0 0 1.3100 -1.9900 0.0000 C 0 0 0 0 0 0 2.1800 -2.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 14 1 0 6 7 1 0 6 18 1 0 7 8 2 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 1 0 15 17 2 0 19 20 1 0 M END > (219) ST005662 > (219) C17H13NO2 > (219) 263.295745849609 > (219) > (219) 3 > (219) C > (219) 9 > (219) MyriaScreenII > (219) http://myriascreen.com/ > (219) c1ccc(c2nc3c(c(C(=O)O)c2C)cccc3)cc1 > (219) 3-methyl-2-phenylquinoline-4-carboxylic acid > (219) 3 > (219) 4 > (219) 2 > (219) -4.61720561981201 > (219) 4.92570161819458 > (219) 2 > (219) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.8800 1.0000 0.0000 C 0 0 0 0 0 0 -0.0100 0.5000 0.0000 C 0 0 0 0 0 0 -0.0100 -0.4900 0.0000 C 0 0 0 0 0 0 0.8500 -0.9800 0.0000 C 0 0 0 0 0 0 1.7100 -0.4700 0.0000 C 0 0 0 0 0 0 2.5900 -0.9400 0.0000 C 0 0 0 0 0 0 2.6200 -1.9600 0.0000 C 0 0 0 0 0 0 1.7500 -2.4800 0.0000 C 0 0 0 0 0 0 0.8700 -1.9900 0.0000 C 0 0 0 0 0 0 3.4900 -2.4200 0.0000 C 0 0 0 0 0 0 3.4500 -0.4200 0.0000 C 0 0 0 0 0 0 -0.8800 -0.9800 0.0000 N 0 0 0 0 0 0 -1.7500 -0.4900 0.0000 C 0 0 0 0 0 0 -1.7500 0.5000 0.0000 C 0 0 0 0 0 0 -2.6200 1.0000 0.0000 C 0 0 0 0 0 0 -3.4900 0.5000 0.0000 C 0 0 0 0 0 0 -3.4900 -0.4900 0.0000 C 0 0 0 0 0 0 -2.6200 -0.9800 0.0000 C 0 0 0 0 0 0 -0.8800 1.9800 0.0000 C 0 0 0 0 0 0 0.0100 2.4100 0.0000 O 0 0 0 0 0 0 -1.7700 2.4800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 19 1 0 2 3 2 0 3 4 1 0 3 12 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 6 11 1 0 7 8 2 0 7 10 1 0 8 9 1 0 12 13 2 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 19 21 2 0 M END > (220) ST005665 > (220) C18H15NO2 > (220) 277.322631835938 > (220) > (220) 3 > (220) D > (220) 9 > (220) MyriaScreenII > (220) http://myriascreen.com/ > (220) c1(cc(c2cc(C)c(cc2)C)nc2c1cccc2)C(=O)O > (220) 2-(3,4-dimethylphenyl)quinoline-4-carboxylic acid > (220) 3 > (220) 4 > (220) 3 > (220) -4.81983709335327 > (220) 5.32714080810547 > (220) 2 > (220) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.7400 0.0400 0.0000 C 0 0 0 0 0 0 -1.7400 0.0400 0.0000 C 0 0 0 0 0 0 -2.2300 -0.8200 0.0000 C 0 0 0 0 0 0 -3.2300 -0.8200 0.0000 N 0 0 0 0 0 0 -3.7500 0.0400 0.0000 C 0 0 0 0 0 0 -3.2300 0.9100 0.0000 C 0 0 0 0 0 0 -2.2400 0.9100 0.0000 C 0 0 0 0 0 0 -0.2500 0.9100 0.0000 O 0 0 0 0 0 0 -0.2800 -0.8200 0.0000 N 0 0 0 0 0 0 0.7200 -0.8500 0.0000 C 0 0 0 0 0 0 1.2200 0.0200 0.0000 C 0 0 0 0 0 0 2.2400 0.0200 0.0000 C 0 0 0 0 0 0 2.7500 0.8700 0.0000 C 0 0 0 0 0 0 3.7500 0.8500 0.0000 C 0 0 0 0 0 0 2.2800 1.7300 0.0000 O 0 0 0 0 0 0 2.7300 -0.8500 0.0000 C 0 0 0 0 0 0 2.2400 -1.7100 0.0000 C 0 0 0 0 0 0 1.2200 -1.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 9 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 9 10 1 0 10 11 1 0 10 18 2 0 11 12 2 0 12 13 1 0 12 16 1 0 13 14 1 0 13 15 2 0 16 17 2 0 17 18 1 0 M END > (221) ST005667 > (221) C14H12N2O2 > (221) 240.261566162109 > (221) > (221) 3 > (221) E > (221) 9 > (221) MyriaScreenII > (221) http://myriascreen.com/ > (221) C(c1cnccc1)(Nc1cc(C(=O)C)ccc1)=O > (221) N-(3-acetylphenyl)-3-pyridylcarboxamide > (221) 4 > (221) 4 > (221) 2 > (221) -3.47460651397705 > (221) 1.50350713729858 > (221) 2 > (221) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.0100 -0.4900 0.0000 C 0 0 0 0 0 0 -0.0100 0.5000 0.0000 C 0 0 0 0 0 0 -0.8800 1.0000 0.0000 C 0 0 0 0 0 0 -1.7500 0.5000 0.0000 C 0 0 0 0 0 0 -1.7500 -0.4900 0.0000 C 0 0 0 0 0 0 -2.6200 -0.9800 0.0000 C 0 0 0 0 0 0 -3.4900 -0.4900 0.0000 C 0 0 0 0 0 0 -3.4900 0.5000 0.0000 C 0 0 0 0 0 0 -2.6200 1.0000 0.0000 C 0 0 0 0 0 0 -0.8800 -0.9800 0.0000 N 0 0 0 0 0 0 -0.8800 1.9800 0.0000 C 0 0 0 0 0 0 0.0100 2.4100 0.0000 O 0 0 0 0 0 0 -1.7700 2.4800 0.0000 O 0 0 0 0 0 0 0.8500 -0.9800 0.0000 C 0 0 0 0 0 0 1.7200 -0.4700 0.0000 C 0 0 0 0 0 0 2.5900 -0.9500 0.0000 C 0 0 0 0 0 0 2.6300 -1.9600 0.0000 C 0 0 0 0 0 0 3.4900 -2.4200 0.0000 C 0 0 0 0 0 0 1.7500 -2.4800 0.0000 C 0 0 0 0 0 0 0.8700 -1.9900 0.0000 C 0 0 0 0 0 0 1.6800 0.5200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 10 1 0 1 14 1 0 2 3 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 11 12 1 0 11 13 2 0 14 15 1 0 14 20 2 0 15 16 2 0 15 21 1 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 M END > (222) ST005674 > (222) C18H15NO2 > (222) 277.322631835938 > (222) > (222) 3 > (222) F > (222) 9 > (222) MyriaScreenII > (222) http://myriascreen.com/ > (222) c1(nc2ccccc2c(c1)C(=O)O)c1c(cc(cc1)C)C > (222) 2-(2,4-dimethylphenyl)quinoline-4-carboxylic acid > (222) 3 > (222) 4 > (222) 3 > (222) -4.83019542694092 > (222) 5.36300754547119 > (222) 2 > (222) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.2900 1.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.5000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 0.4400 -0.9800 0.0000 C 0 0 0 0 0 0 1.3000 -0.4700 0.0000 C 0 0 0 0 0 0 2.1800 -0.9500 0.0000 C 0 0 0 0 0 0 2.2100 -1.9600 0.0000 C 0 0 0 0 0 0 1.3400 -2.4800 0.0000 C 0 0 0 0 0 0 0.4600 -1.9900 0.0000 C 0 0 0 0 0 0 3.0800 -2.4200 0.0000 O 0 0 0 0 0 0 3.0400 -0.4200 0.0000 O 0 0 0 0 0 0 3.9100 -0.8900 0.0000 C 0 0 0 0 0 0 -1.2900 -0.9800 0.0000 N 0 0 0 0 0 0 -2.1600 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1600 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -3.9100 0.5000 0.0000 C 0 0 0 0 0 0 -3.9100 -0.4900 0.0000 C 0 0 0 0 0 0 -3.0300 -0.9800 0.0000 C 0 0 0 0 0 0 -1.2900 1.9800 0.0000 C 0 0 0 0 0 0 -0.4000 2.4100 0.0000 O 0 0 0 0 0 0 -2.1800 2.4800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 20 1 0 2 3 2 0 3 4 1 0 3 13 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 6 11 1 0 7 8 2 0 7 10 1 0 8 9 1 0 11 12 1 0 13 14 2 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 1 0 20 22 2 0 M END > (223) ST005680 > (223) C17H13NO4 > (223) 295.294555664063 > (223) > (223) 3 > (223) G > (223) 9 > (223) MyriaScreenII > (223) http://myriascreen.com/ > (223) c1(cc(c2cc(OC)c(cc2)O)nc2c1cccc2)C(=O)O > (223) 2-(4-hydroxy-3-methoxyphenyl)quinoline-4-carboxylic acid > (223) 5 > (223) 4 > (223) 5 > (223) -4.27688407897949 > (223) 3.82820057868958 > (223) 4 > (223) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.9700 0.0400 0.0000 C 0 0 0 0 0 0 -1.9700 0.0400 0.0000 C 0 0 0 0 0 0 -2.5400 0.8400 0.0000 C 0 0 0 0 0 0 -3.5200 0.5100 0.0000 C 0 0 0 0 0 0 -3.5200 -0.4700 0.0000 C 0 0 0 0 0 0 -2.5600 -0.7500 0.0000 S 0 0 0 0 0 0 -0.4700 0.9100 0.0000 O 0 0 0 0 0 0 -0.5100 -0.8200 0.0000 N 0 0 0 0 0 0 0.4900 -0.8500 0.0000 C 0 0 0 0 0 0 0.9900 -1.7400 0.0000 C 0 0 0 0 0 0 2.0200 -1.7100 0.0000 C 0 0 0 0 0 0 2.5100 -0.8500 0.0000 C 0 0 0 0 0 0 2.0200 0.0200 0.0000 C 0 0 0 0 0 0 2.5300 0.8700 0.0000 C 0 0 0 0 0 0 3.5200 0.8500 0.0000 C 0 0 0 0 0 0 2.0500 1.7400 0.0000 O 0 0 0 0 0 0 0.9900 0.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 5 6 1 0 8 9 1 0 9 10 2 0 9 17 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 14 16 2 0 M END > (224) ST005691 > (224) C13H11NO2S > (224) 245.301879882813 > (224) > (224) 3 > (224) H > (224) 9 > (224) MyriaScreenII > (224) http://myriascreen.com/ > (224) C(c1sccc1)(Nc1cc(C(=O)C)ccc1)=O > (224) N-(3-acetylphenyl)-2-thienylcarboxamide > (224) 3 > (224) 4 > (224) 2 > (224) -3.79101800918579 > (224) 2.64651942253113 > (224) 2 > (224) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.0300 0.4800 0.0000 C 0 0 0 0 0 0 -0.0300 -0.5200 0.0000 C 0 0 0 0 0 0 0.8600 -1.0000 0.0000 C 0 0 0 0 0 0 1.7100 -0.4900 0.0000 C 0 0 0 0 0 0 2.5500 -1.0000 0.0000 C 0 0 0 0 0 0 2.5900 -2.0100 0.0000 C 0 0 0 0 0 0 1.7400 -2.5200 0.0000 C 0 0 0 0 0 0 0.8600 -2.0100 0.0000 C 0 0 0 0 0 0 3.4600 -2.5200 0.0000 O 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 -1.7200 -0.5200 0.0000 C 0 0 0 0 0 0 -1.7200 0.4800 0.0000 C 0 0 0 0 0 0 -2.6100 1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.4800 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5200 0.0000 C 0 0 0 0 0 0 -2.6100 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8400 2.0000 0.0000 C 0 0 0 0 0 0 0.0400 2.4900 0.0000 O 0 0 0 0 0 0 -1.7000 2.5200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 18 1 0 2 3 2 0 3 4 1 0 3 11 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 11 12 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 1 0 18 20 2 0 M END > (225) ST005695 > (225) C16H11NO3 > (225) 265.268280029297 > (225) > (225) 3 > (225) A > (225) 10 > (225) MyriaScreenII > (225) http://myriascreen.com/ > (225) c1(cc(c2ccc(cc2)O)nc2c1cccc2)C(=O)O > (225) 2-(4-hydroxyphenyl)quinoline-4-carboxylic acid > (225) 4 > (225) 4 > (225) 3 > (225) -4.06626510620117 > (225) 3.76781797409058 > (225) 3 > (225) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -2.3500 1.0600 0.0000 C 0 0 0 0 0 0 -2.9300 0.2600 0.0000 C 0 0 0 0 0 0 -2.3500 -0.5600 0.0000 C 0 0 0 0 0 0 -2.6600 -1.5100 0.0000 C 0 0 0 0 0 0 -1.4000 -0.2400 0.0000 N 0 0 0 0 0 0 -0.5300 -0.7500 0.0000 C 0 0 0 0 0 0 0.3400 -0.2400 0.0000 C 0 0 0 0 0 0 0.3400 0.7400 0.0000 O 0 0 0 0 0 0 1.2000 -0.7500 0.0000 N 0 0 0 0 0 0 2.0600 -0.2400 0.0000 C 0 0 0 0 0 0 2.0600 0.7400 0.0000 C 0 0 0 0 0 0 2.9400 1.2500 0.0000 C 0 0 0 0 0 0 3.8100 0.7400 0.0000 C 0 0 0 0 0 0 3.8100 -0.2400 0.0000 C 0 0 0 0 0 0 2.9400 -0.7500 0.0000 C 0 0 0 0 0 0 2.9400 -1.7600 0.0000 C 0 0 0 0 0 0 3.9400 -1.7600 0.0000 F 0 0 0 0 0 0 1.9400 -1.7600 0.0000 F 0 0 0 0 0 0 2.9400 -2.7500 0.0000 F 0 0 0 0 0 0 -1.4000 0.7400 0.0000 N 0 0 0 0 0 0 -3.9400 0.2600 0.0000 Cl 0 0 0 0 0 0 -2.6600 2.0000 0.0000 N 0 0 0 0 0 0 -1.9900 2.7500 0.0000 O 0 0 0 0 0 0 -3.6400 2.2200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 20 2 0 1 22 1 0 2 3 2 0 2 21 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 20 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 22 23 2 0 22 24 1 0 M CHG 2 22 1 24 -1 M END > (226) ST005743 > (226) C13H10ClF3N4O3 > (226) 362.695465087891 > (226) > (226) 3 > (226) B > (226) 10 > (226) MyriaScreenII > (226) http://myriascreen.com/ > (226) c1(c(c(C)n(n1)CC(Nc1c(C(F)(F)F)cccc1)=O)Cl)[N+]([O-])=O > (226) 2-(4-chloro-5-methyl-3-nitropyrazolyl)-N-[2-(trifluoromethyl)phenyl]acetamide > (226) 7 > (226) 4 > (226) 2 > (226) -4.07686758041382 > (226) 3.02220106124878 > (226) 3 > (226) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.2400 0.3200 0.0000 C 0 0 0 0 0 0 -0.6900 -0.5000 0.0000 C 0 0 0 0 0 0 0.2900 -0.5400 0.0000 N 0 0 0 0 0 0 0.8000 -1.4200 0.0000 C 0 0 0 0 0 0 1.7600 -1.4200 0.0000 C 0 0 0 0 0 0 2.2500 -2.2800 0.0000 C 0 0 0 0 0 0 3.2500 -2.3500 0.0000 C 0 0 0 0 0 0 3.7400 -1.4700 0.0000 C 0 0 0 0 0 0 3.2500 -0.6000 0.0000 C 0 0 0 0 0 0 2.2500 -0.6000 0.0000 C 0 0 0 0 0 0 1.7600 -3.1700 0.0000 Cl 0 0 0 0 0 0 0.2900 -2.2800 0.0000 O 0 0 0 0 0 0 -1.2400 -1.3200 0.0000 S 0 0 0 0 0 0 -2.2100 -0.9900 0.0000 C 0 0 0 0 0 0 -2.2100 0.0500 0.0000 C 0 0 0 0 0 0 -3.1500 0.3200 0.0000 C 0 0 0 0 0 0 -3.7400 -0.5000 0.0000 C 0 0 0 0 0 0 -3.1500 -1.3200 0.0000 C 0 0 0 0 0 0 -0.8400 1.3100 0.0000 C 0 0 0 0 0 0 -1.5100 2.0700 0.0000 O 0 0 0 0 0 0 0.1200 1.4100 0.0000 N 0 0 0 0 0 0 0.5200 2.3500 0.0000 C 0 0 0 0 0 0 -0.0800 3.1700 0.0000 C 0 0 0 0 0 0 0.7400 0.6500 0.0000 C 0 0 0 0 0 0 1.7100 0.7600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 19 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 2 0 5 10 1 0 6 7 1 0 6 11 1 0 7 8 2 0 8 9 1 0 9 10 2 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 2 0 19 21 1 0 21 22 1 0 21 24 1 0 22 23 1 0 24 25 1 0 M END > (227) ST005788 > (227) C19H21ClN2O2S > (227) 376.906707763672 > (227) > (227) 3 > (227) C > (227) 10 > (227) MyriaScreenII > (227) http://myriascreen.com/ > (227) c1(c(sc2c1CCC2)NC(c1c(Cl)cccc1)=O)C(N(CC)CC)=O > (227) {2-[(2-chlorophenyl)carbonylamino](4,5,6-trihydrocyclopenta[1,2-b]thiophen-3-y l)}-N,N-diethylcarboxamide > (227) 4 > (227) 4 > (227) 4 > (227) -5.13117027282715 > (227) 4.93882656097412 > (227) 2 > (227) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -1.7700 1.6700 0.0000 C 0 0 0 0 0 0 -1.7400 0.6600 0.0000 C 0 0 0 0 0 0 -2.6300 0.1700 0.0000 C 0 0 0 0 0 0 -3.4700 0.6600 0.0000 C 0 0 0 0 0 0 -3.4700 1.6700 0.0000 C 0 0 0 0 0 0 -2.6300 2.1600 0.0000 C 0 0 0 0 0 0 -4.3100 2.1800 0.0000 N 0 0 0 0 0 0 -5.2100 1.7900 0.0000 O 0 0 0 0 0 0 -4.3600 3.1700 0.0000 O 0 0 0 0 0 0 -0.8500 0.1700 0.0000 O 0 0 0 0 0 0 -0.0100 0.6800 0.0000 C 0 0 0 0 0 0 0.8800 0.2100 0.0000 C 0 0 0 0 0 0 1.6700 0.7000 0.0000 O 0 0 0 0 0 0 0.9000 -0.7800 0.0000 O 0 0 0 0 0 0 1.7600 -1.2500 0.0000 C 0 0 0 0 0 0 1.7900 -2.2100 0.0000 C 0 0 0 0 0 0 2.6600 -2.7000 0.0000 C 0 0 0 0 0 0 3.5300 -2.2100 0.0000 C 0 0 0 0 0 0 4.3700 -2.6900 0.0000 C 0 0 0 0 0 0 5.2100 -3.1700 0.0000 N 0 0 0 0 0 0 3.4900 -1.1800 0.0000 C 0 0 0 0 0 0 2.6100 -0.7300 0.0000 C 0 0 0 0 0 0 2.6500 0.3800 0.0000 Br 0 0 0 0 0 0 0.7500 -2.6600 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 10 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 22 2 0 16 17 2 0 16 24 1 0 17 18 1 0 18 19 1 0 18 21 2 0 19 20 3 0 21 22 1 0 22 23 1 0 M CHG 2 7 1 9 -1 M END > (228) ST005810 > (228) C15H8Br2N2O5 > (228) 456.046997070313 > (228) > (228) 3 > (228) D > (228) 10 > (228) MyriaScreenII > (228) http://myriascreen.com/ > (228) c1cc([N+]([O-])=O)ccc1OCC(Oc1c(cc(C#N)cc1Br)Br)=O > (228) 2,6-dibromo-4-cyanophenyl 2-(4-nitrophenoxy)acetate > (228) 7 > (228) 4 > (228) 3 > (228) -4.67588138580322 > (228) 4.1351318359375 > (228) 5 > (228) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 4.4700 -3.4600 0.0000 C 0 0 0 0 0 0 4.3800 -2.4500 0.0000 C 0 0 0 0 0 0 3.5300 -1.9700 0.0000 C 0 0 0 0 0 0 3.4900 -0.9300 0.0000 C 0 0 0 0 0 0 2.6100 -0.4700 0.0000 C 0 0 0 0 0 0 1.7500 -1.0000 0.0000 C 0 0 0 0 0 0 1.7800 -1.9700 0.0000 C 0 0 0 0 0 0 2.6600 -2.4700 0.0000 C 0 0 0 0 0 0 0.8800 -0.5200 0.0000 O 0 0 0 0 0 0 0.8700 0.4700 0.0000 C 0 0 0 0 0 0 -0.0300 0.9500 0.0000 C 0 0 0 0 0 0 -0.8800 0.4300 0.0000 O 0 0 0 0 0 0 -1.7800 0.9300 0.0000 C 0 0 0 0 0 0 -1.8000 1.9500 0.0000 C 0 0 0 0 0 0 -2.6800 2.4400 0.0000 C 0 0 0 0 0 0 -3.5300 1.9500 0.0000 C 0 0 0 0 0 0 -3.5300 0.9300 0.0000 C 0 0 0 0 0 0 -2.6800 0.4300 0.0000 C 0 0 0 0 0 0 -4.3800 2.4600 0.0000 N 0 0 0 0 0 0 -5.2800 2.0700 0.0000 O 0 0 0 0 0 0 -4.4300 3.4600 0.0000 O 0 0 0 0 0 0 1.6600 0.9700 0.0000 O 0 0 0 0 0 0 5.2800 -2.0300 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 23 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 10 11 1 0 10 22 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 2 0 19 21 1 0 M CHG 2 19 1 21 -1 M END > (229) ST005811 > (229) C16H13NO6 > (229) 315.282348632813 > (229) > (229) 3 > (229) E > (229) 10 > (229) MyriaScreenII > (229) http://myriascreen.com/ > (229) CC(c1ccc(OC(COc2ccc([N+]([O-])=O)cc2)=O)cc1)=O > (229) 4-acetylphenyl 2-(4-nitrophenoxy)acetate > (229) 7 > (229) 4 > (229) 3 > (229) -4.31676197052002 > (229) 3.35206913948059 > (229) 6 > (229) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.0100 0.4100 0.0000 C 0 0 0 0 0 0 -0.5700 1.2200 0.0000 C 0 0 0 0 0 0 -1.5600 1.2800 0.0000 C 0 0 0 0 0 0 -2.0200 2.1600 0.0000 C 0 0 0 0 0 0 -3.0200 2.2100 0.0000 C 0 0 0 0 0 0 -3.5600 1.3800 0.0000 C 0 0 0 0 0 0 -3.1100 0.4800 0.0000 C 0 0 0 0 0 0 -2.1100 0.4200 0.0000 C 0 0 0 0 0 0 0.0100 2.0100 0.0000 N 0 0 0 0 0 0 0.9600 1.7000 0.0000 C 0 0 0 0 0 0 1.8200 2.2000 0.0000 C 0 0 0 0 0 0 2.6900 1.7000 0.0000 C 0 0 0 0 0 0 2.6900 0.7000 0.0000 C 0 0 0 0 0 0 1.8200 0.2000 0.0000 C 0 0 0 0 0 0 0.9600 0.7000 0.0000 N 0 0 0 0 0 0 3.5600 0.1900 0.0000 Cl 0 0 0 0 0 0 -0.3100 -0.5600 0.0000 N 0 0 0 0 0 0 0.3700 -1.3100 0.0000 C 0 0 0 0 0 0 1.3500 -1.1100 0.0000 C 0 0 0 0 0 0 0.0500 -2.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 17 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 17 18 1 0 18 19 1 0 18 20 2 0 M END > (230) ST005828 > (230) C15H12ClN3O > (230) 285.732604980469 > (230) > (230) 3 > (230) F > (230) 10 > (230) MyriaScreenII > (230) http://myriascreen.com/ > (230) c1(n2c(ccc(c2)Cl)nc1c1ccccc1)NC(=O)C > (230) N-(6-chloro-2-phenyl-4-hydroimidazo[1,2-a]pyridin-3-yl)acetamide > (230) 4 > (230) 4 > (230) 0 > (230) -4.33291625976563 > (230) 3.67074298858643 > (230) 1 > (230) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 31 0 0 0 0 0 0 0 0999 V2000 -8.7700 -0.0100 0.0000 C 0 0 0 0 0 0 -8.7700 -0.9900 0.0000 C 0 0 0 0 0 0 -7.9000 -1.5300 0.0000 C 0 0 0 0 0 0 -7.0000 -0.9900 0.0000 C 0 0 0 0 0 0 -7.0000 -0.0100 0.0000 C 0 0 0 0 0 0 -7.9000 0.4900 0.0000 C 0 0 0 0 0 0 -6.1300 0.4900 0.0000 C 0 0 0 0 0 0 -5.2600 0.0600 0.0000 N 0 0 0 0 0 0 -4.4300 0.5500 0.0000 C 0 0 0 0 0 0 -3.5600 0.0600 0.0000 C 0 0 0 0 0 0 -2.6900 0.5500 0.0000 C 0 0 0 0 0 0 -1.8300 0.0600 0.0000 C 0 0 0 0 0 0 -0.9600 0.5500 0.0000 C 0 0 0 0 0 0 -0.0900 0.0600 0.0000 C 0 0 0 0 0 0 0.7800 0.5500 0.0000 C 0 0 0 0 0 0 1.6300 0.0600 0.0000 C 0 0 0 0 0 0 2.4900 0.5500 0.0000 C 0 0 0 0 0 0 3.3600 0.0600 0.0000 C 0 0 0 0 0 0 4.2300 0.5500 0.0000 C 0 0 0 0 0 0 5.1000 0.0600 0.0000 C 0 0 0 0 0 0 5.9700 0.5500 0.0000 C 0 0 0 0 0 0 6.8400 0.0600 0.0000 C 0 0 0 0 0 0 7.7000 0.5500 0.0000 C 0 0 0 0 0 0 8.5700 0.0600 0.0000 C 0 0 0 0 0 0 9.4400 0.5500 0.0000 C 0 0 0 0 0 0 10.3100 0.0600 0.0000 C 0 0 0 0 0 0 -4.4300 1.5300 0.0000 O 0 0 0 0 0 0 -9.7200 -1.3100 0.0000 O 0 0 0 0 0 0 -10.3100 -0.5500 0.0000 C 0 0 0 0 0 0 -9.7200 0.3000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 30 1 0 2 3 2 0 2 28 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 27 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 28 29 1 0 29 30 1 0 M END > (231) ST005932 > (231) C26H43NO3 > (231) 417.632354736328 > (231) > (231) 3 > (231) G > (231) 10 > (231) MyriaScreenII > (231) http://myriascreen.com/ > (231) c12c(OCO1)ccc(c2)CNC(=O)CCCCCCCCCCCCCCCCC > (231) N-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)octadecanamide > (231) 4 > (231) 3 > (231) 18 > (231) -6.46625471115112 > (231) 8.09247207641602 > (231) 3 > (231) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8900 0.2300 0.0000 C 0 0 0 0 0 0 -0.0200 -0.2600 0.0000 N 0 0 0 0 0 0 0.8300 0.2500 0.0000 C 0 0 0 0 0 0 1.7100 -0.2300 0.0000 C 0 0 0 0 0 0 2.5700 0.2800 0.0000 O 0 0 0 0 0 0 3.4700 -0.2100 0.0000 C 0 0 0 0 0 0 4.3200 0.2800 0.0000 C 0 0 0 0 0 0 5.1800 -0.1900 0.0000 C 0 0 0 0 0 0 5.2200 -1.1700 0.0000 C 0 0 0 0 0 0 4.3400 -1.7200 0.0000 C 0 0 0 0 0 0 3.4700 -1.2400 0.0000 C 0 0 0 0 0 0 4.3300 1.2600 0.0000 F 0 0 0 0 0 0 -0.9200 1.2100 0.0000 O 0 0 0 0 0 0 -1.7500 -0.2800 0.0000 N 0 0 0 0 0 0 -2.6100 0.2100 0.0000 C 0 0 0 0 0 0 -3.4800 -0.3000 0.0000 C 0 0 0 0 0 0 -4.3600 0.2100 0.0000 C 0 0 0 0 0 0 -4.3600 1.2100 0.0000 C 0 0 0 0 0 0 -3.4800 1.7200 0.0000 C 0 0 0 0 0 0 -2.6100 1.2100 0.0000 C 0 0 0 0 0 0 -5.2200 1.6900 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (232) ST005956 > (232) C15H14BrFN2O2 > (232) 353.190856933594 > (232) > (232) 3 > (232) H > (232) 10 > (232) MyriaScreenII > (232) http://myriascreen.com/ > (232) C(Nc1ccc(cc1)Br)(=O)NCCOc1c(F)cccc1 > (232) [(4-bromophenyl)amino]-N-[2-(2-fluorophenoxy)ethyl]carboxamide > (232) 4 > (232) 4 > (232) 4 > (232) -4.57741594314575 > (232) 4.76352310180664 > (232) 2 > (232) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -4.0000 0.4000 0.0000 C 0 0 0 0 0 0 -3.9800 1.4000 0.0000 C 0 0 0 0 0 0 -3.1100 1.8400 0.0000 C 0 0 0 0 0 0 -2.2300 1.3500 0.0000 C 0 0 0 0 0 0 -2.2300 0.3500 0.0000 C 0 0 0 0 0 0 -3.1100 -0.1000 0.0000 C 0 0 0 0 0 0 -1.3600 -0.1500 0.0000 C 0 0 0 0 0 0 -0.5200 0.3100 0.0000 N 0 0 0 0 0 0 0.3300 -0.1900 0.0000 C 0 0 0 0 0 0 1.2200 0.2800 0.0000 C 0 0 0 0 0 0 2.0900 -0.2500 0.0000 S 0 0 0 0 0 0 2.9700 0.2200 0.0000 C 0 0 0 0 0 0 3.8300 -0.3000 0.0000 C 0 0 0 0 0 0 3.7600 -1.3400 0.0000 C 0 0 0 0 0 0 4.6300 -1.8400 0.0000 C 0 0 0 0 0 0 5.5400 -1.3600 0.0000 C 0 0 0 0 0 0 5.5400 -0.4000 0.0000 C 0 0 0 0 0 0 4.6900 0.1600 0.0000 C 0 0 0 0 0 0 0.2800 -1.1900 0.0000 O 0 0 0 0 0 0 -4.9600 1.7000 0.0000 O 0 0 0 0 0 0 -5.5400 0.9300 0.0000 C 0 0 0 0 0 0 -4.9800 0.1100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 22 1 0 2 3 2 0 2 20 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 1 0 21 22 1 0 M END > (233) ST005965 > (233) C17H17NO3S > (233) 315.392913818359 > (233) > (233) 3 > (233) A > (233) 11 > (233) MyriaScreenII > (233) http://myriascreen.com/ > (233) c12c(OCO1)ccc(c2)CNC(=O)CSCc1ccccc1 > (233) N-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)-2-(phenylmethylthio)acetamide > (233) 4 > (233) 4 > (233) 5 > (233) -4.59441566467285 > (233) 4.14294576644897 > (233) 3 > (233) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.5100 0.0000 C 0 0 0 0 0 0 0.0000 1.0200 0.0000 N 0 0 0 0 0 0 0.8700 0.5100 0.0000 C 0 0 0 0 0 0 1.7200 1.0200 0.0000 C 0 0 0 0 0 0 2.6000 0.5400 0.0000 C 0 0 0 0 0 0 2.6000 -0.4700 0.0000 C 0 0 0 0 0 0 3.4800 -0.9700 0.0000 C 0 0 0 0 0 0 4.3500 -0.4700 0.0000 C 0 0 0 0 0 0 4.3500 0.5400 0.0000 C 0 0 0 0 0 0 3.4800 1.0200 0.0000 C 0 0 0 0 0 0 5.2200 -0.9700 0.0000 Cl 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 O 0 0 0 0 0 0 -1.7100 0.9900 0.0000 N 0 0 0 0 0 0 -2.5800 0.5100 0.0000 C 0 0 0 0 0 0 -2.5800 -0.4900 0.0000 C 0 0 0 0 0 0 -3.4400 -0.9700 0.0000 C 0 0 0 0 0 0 -4.3200 -0.4900 0.0000 C 0 0 0 0 0 0 -4.2900 0.5100 0.0000 C 0 0 0 0 0 0 -3.4300 0.9900 0.0000 C 0 0 0 0 0 0 -5.2200 -1.0200 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (234) ST005968 > (234) C15H14BrClN2O > (234) 353.645751953125 > (234) > (234) 3 > (234) B > (234) 11 > (234) MyriaScreenII > (234) http://myriascreen.com/ > (234) C(Nc1ccc(cc1)Br)(=O)NCCc1ccc(cc1)Cl > (234) [(4-bromophenyl)amino]-N-[2-(4-chlorophenyl)ethyl]carboxamide > (234) 3 > (234) 4 > (234) 2 > (234) -4.93252325057983 > (234) 5.78062772750854 > (234) 1 > (234) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 3.0200 -0.2600 0.0000 C 0 0 0 0 0 0 2.1500 0.2100 0.0000 C 0 0 0 0 0 0 1.2800 -0.2600 0.0000 N 0 0 0 0 0 0 0.4200 0.2100 0.0000 C 0 0 0 0 0 0 -0.4500 -0.2600 0.0000 C 0 0 0 0 0 0 -1.3200 0.2100 0.0000 O 0 0 0 0 0 0 -2.1600 -0.2600 0.0000 C 0 0 0 0 0 0 -3.0400 0.2700 0.0000 C 0 0 0 0 0 0 -3.0400 1.2700 0.0000 C 0 0 0 0 0 0 -3.9000 1.7600 0.0000 C 0 0 0 0 0 0 -4.7600 1.2700 0.0000 C 0 0 0 0 0 0 -4.7600 0.2700 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2300 0.0000 C 0 0 0 0 0 0 2.1700 1.2300 0.0000 O 0 0 0 0 0 0 3.8900 0.2100 0.0000 C 0 0 0 0 0 0 4.7600 -0.2600 0.0000 C 0 0 0 0 0 0 4.7600 -1.2900 0.0000 C 0 0 0 0 0 0 3.8600 -1.7600 0.0000 C 0 0 0 0 0 0 3.0200 -1.2900 0.0000 C 0 0 0 0 0 0 3.9200 1.2300 0.0000 I 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 19 1 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 1 0 15 20 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (235) ST005969 > (235) C16H16INO2 > (235) 381.213043212891 > (235) > (235) 3 > (235) C > (235) 11 > (235) MyriaScreenII > (235) http://myriascreen.com/ > (235) c1(C(=O)NCCOCc2ccccc2)c(I)cccc1 > (235) (2-iodophenyl)-N-[2-(phenylmethoxy)ethyl]carboxamide > (235) 3 > (235) 4 > (235) 5 > (235) -4.62124538421631 > (235) 4.11023139953613 > (235) 2 > (235) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 28 0 0 0 0 0 0 0 0999 V2000 -3.4700 -1.5400 0.0000 C 0 0 0 0 0 0 -4.3600 -2.0700 0.0000 C 0 0 0 0 0 0 -5.2400 -1.5900 0.0000 C 0 0 0 0 0 0 -5.2400 -0.6000 0.0000 C 0 0 0 0 0 0 -4.3600 -0.0400 0.0000 C 0 0 0 0 0 0 -3.5000 -0.5300 0.0000 C 0 0 0 0 0 0 -4.3800 0.9300 0.0000 C 0 0 0 0 0 0 -4.3600 -3.0600 0.0000 C 0 0 0 0 0 0 -5.2200 -3.5300 0.0000 C 0 0 0 0 0 0 -3.5000 -3.5700 0.0000 C 0 0 0 0 0 0 -2.6100 -2.0200 0.0000 O 0 0 0 0 0 0 -1.7600 -1.5400 0.0000 C 0 0 0 0 0 0 -0.8800 -2.0200 0.0000 C 0 0 0 0 0 0 -0.0100 -1.5400 0.0000 N 0 0 0 0 0 0 0.8500 -2.0200 0.0000 C 0 0 0 0 0 0 1.7400 -1.5000 0.0000 C 0 0 0 0 0 0 2.5900 -2.0100 0.0000 C 0 0 0 0 0 0 3.4500 -1.5000 0.0000 C 0 0 0 0 0 0 3.4500 -0.5000 0.0000 C 0 0 0 0 0 0 2.5900 0.0100 0.0000 C 0 0 0 0 0 0 1.7400 -0.5000 0.0000 C 0 0 0 0 0 0 4.3400 0.0100 0.0000 O 0 0 0 0 0 0 4.3700 1.0300 0.0000 C 0 0 0 0 0 0 5.2200 1.5200 0.0000 C 0 0 0 0 0 0 5.2100 2.5300 0.0000 C 0 0 0 0 0 0 6.0600 3.0300 0.0000 C 0 0 0 0 0 0 0.8700 -3.0300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 8 9 1 0 8 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 27 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > (236) ST005987 > (236) C23H31NO3 > (236) 369.504089355469 > (236) > (236) 3 > (236) D > (236) 11 > (236) MyriaScreenII > (236) http://myriascreen.com/ > (236) c1(c(ccc(c1)C)C(C)C)OCCNC(c1ccc(cc1)OCCCC)=O > (236) (4-butoxyphenyl)-N-{2-[5-methyl-2-(methylethyl)phenoxy]ethyl}carboxamide > (236) 4 > (236) 3 > (236) 8 > (236) -5.89717769622803 > (236) 7.13505744934082 > (236) 3 > (236) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 1.5000 -1.7400 0.0000 C 0 0 0 0 0 0 0.4900 -1.7400 0.0000 C 0 0 0 0 0 0 0.0100 -2.6000 0.0000 O 0 0 0 0 0 0 -0.0100 -0.8700 0.0000 N 0 0 0 0 0 0 -1.0000 -0.8700 0.0000 C 0 0 0 0 0 0 -1.4900 -0.0100 0.0000 C 0 0 0 0 0 0 -2.4900 -0.0100 0.0000 C 0 0 0 0 0 0 -3.0000 -0.8700 0.0000 C 0 0 0 0 0 0 -2.5100 -1.7400 0.0000 C 0 0 0 0 0 0 -1.5100 -1.7400 0.0000 C 0 0 0 0 0 0 -3.9900 -0.8700 0.0000 O 0 0 0 0 0 0 -4.5000 -0.0100 0.0000 C 0 0 0 0 0 0 -3.9900 0.8500 0.0000 C 0 0 0 0 0 0 -4.5000 1.7300 0.0000 C 0 0 0 0 0 0 -3.9900 2.5900 0.0000 C 0 0 0 0 0 0 -4.5000 3.4600 0.0000 C 0 0 0 0 0 0 2.0100 -0.8700 0.0000 C 0 0 0 0 0 0 3.0200 -0.8700 0.0000 C 0 0 0 0 0 0 3.5000 -1.7400 0.0000 C 0 0 0 0 0 0 3.0200 -2.6000 0.0000 C 0 0 0 0 0 0 2.0100 -2.6000 0.0000 C 0 0 0 0 0 0 3.5300 -3.4600 0.0000 F 0 0 0 0 0 0 4.5000 -1.7400 0.0000 F 0 0 0 0 0 0 1.5000 -0.0100 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 21 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 17 24 1 0 18 19 2 0 19 20 1 0 19 23 1 0 20 21 2 0 20 22 1 0 M END > (237) ST006012 > (237) C18H18ClF2NO2 > (237) 353.795959472656 > (237) > (237) 3 > (237) E > (237) 11 > (237) MyriaScreenII > (237) http://myriascreen.com/ > (237) c1(C(Nc2ccc(cc2)OCCCCC)=O)c(cc(c(c1)F)F)Cl > (237) (2-chloro-4,5-difluorophenyl)-N-(4-pentyloxyphenyl)carboxamide > (237) 3 > (237) 4 > (237) 5 > (237) -5.11270999908447 > (237) 5.80426454544067 > (237) 2 > (237) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 2.7000 2.1500 0.0000 C 0 0 0 0 0 0 1.7000 2.1500 0.0000 C 0 0 0 0 0 0 1.2100 1.2800 0.0000 C 0 0 0 0 0 0 1.7000 0.4100 0.0000 C 0 0 0 0 0 0 1.2100 -0.4500 0.0000 C 0 0 0 0 0 0 0.2000 -0.4500 0.0000 N 0 0 0 0 0 0 -0.2900 -1.3300 0.0000 C 0 0 0 0 0 0 -1.2800 -1.3300 0.0000 C 0 0 0 0 0 0 -1.7800 -2.1800 0.0000 O 0 0 0 0 0 0 -2.7900 -2.1800 0.0000 C 0 0 0 0 0 0 -3.2800 -1.3300 0.0000 C 0 0 0 0 0 0 -4.2800 -1.3300 0.0000 C 0 0 0 0 0 0 -4.7700 -2.1800 0.0000 C 0 0 0 0 0 0 -4.2800 -3.0500 0.0000 C 0 0 0 0 0 0 -3.2800 -3.0500 0.0000 C 0 0 0 0 0 0 -2.7600 -0.4100 0.0000 F 0 0 0 0 0 0 1.7300 -1.3300 0.0000 O 0 0 0 0 0 0 2.7000 0.4100 0.0000 C 0 0 0 0 0 0 3.1900 1.2800 0.0000 C 0 0 0 0 0 0 4.2100 1.2800 0.0000 O 0 0 0 0 0 0 4.7700 0.5600 0.0000 C 0 0 0 0 0 0 1.1800 3.0500 0.0000 O 0 0 0 0 0 0 0.1900 3.0500 0.0000 C 0 0 0 0 0 0 3.2100 3.0100 0.0000 O 0 0 0 0 0 0 4.2300 3.0100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 19 1 0 1 24 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 4 18 1 0 5 6 1 0 5 17 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 18 19 2 0 19 20 1 0 20 21 1 0 22 23 1 0 24 25 1 0 M END > (238) ST006026 > (238) C18H20FNO5 > (238) 349.358947753906 > (238) > (238) 3 > (238) F > (238) 11 > (238) MyriaScreenII > (238) http://myriascreen.com/ > (238) c1(c(cc(cc1OC)C(=O)NCCOc1c(F)cccc1)OC)OC > (238) N-[2-(2-fluorophenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide > (238) 6 > (238) 4 > (238) 6 > (238) -4.31833267211914 > (238) 3.06307530403137 > (238) 5 > (238) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 2.1100 0.2800 0.0000 C 0 0 0 0 0 0 2.9900 -0.1900 0.0000 C 0 0 0 0 0 0 3.8400 0.3100 0.0000 C 0 0 0 0 0 0 3.8100 1.3100 0.0000 C 0 0 0 0 0 0 2.9400 1.7900 0.0000 C 0 0 0 0 0 0 2.1000 1.2700 0.0000 C 0 0 0 0 0 0 4.6500 1.8400 0.0000 F 0 0 0 0 0 0 4.7200 -0.1700 0.0000 C 0 0 0 0 0 0 4.7600 -1.1800 0.0000 C 0 0 0 0 0 0 3.9100 -1.6900 0.0000 C 0 0 0 0 0 0 3.0200 -1.2100 0.0000 C 0 0 0 0 0 0 1.2400 -0.2100 0.0000 C 0 0 0 0 0 0 0.3600 0.2800 0.0000 N 0 0 0 0 0 0 -0.4900 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3700 0.2300 0.0000 C 0 0 0 0 0 0 -2.2000 -0.2600 0.0000 C 0 0 0 0 0 0 -2.1800 -1.2600 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7900 0.0000 C 0 0 0 0 0 0 -3.9200 -1.3100 0.0000 C 0 0 0 0 0 0 -3.9500 -0.3000 0.0000 C 0 0 0 0 0 0 -3.0900 0.2100 0.0000 C 0 0 0 0 0 0 -4.7600 -1.8400 0.0000 Cl 0 0 0 0 0 0 1.2800 -1.2100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 8 2 0 4 5 2 0 4 7 1 0 5 6 1 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 12 23 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 M END > (239) ST006051 > (239) C19H15ClFNO > (239) 327.785339355469 > (239) > (239) 3 > (239) G > (239) 11 > (239) MyriaScreenII > (239) http://myriascreen.com/ > (239) c1(c2c(cccc2)c(cc1)F)C(=O)NCCc1ccc(cc1)Cl > (239) N-[2-(4-chlorophenyl)ethyl](4-fluoronaphthyl)carboxamide > (239) 2 > (239) 3 > (239) 3 > (239) -5.27328205108643 > (239) 6.07840538024902 > (239) 1 > (239) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.7400 -0.4400 0.0000 C 0 0 0 0 0 0 -0.2400 0.4300 0.0000 C 0 0 0 0 0 0 -0.7300 1.2900 0.0000 C 0 0 0 0 0 0 -1.7300 1.2900 0.0000 C 0 0 0 0 0 0 -2.2400 0.4300 0.0000 C 0 0 0 0 0 0 -1.7300 -0.4400 0.0000 C 0 0 0 0 0 0 -2.2400 -1.3000 0.0000 C 0 0 0 0 0 0 -2.2600 2.1600 0.0000 Br 0 0 0 0 0 0 0.7700 0.4300 0.0000 C 0 0 0 0 0 0 -0.2400 -1.3000 0.0000 N 0 0 0 0 0 0 0.7700 -1.3000 0.0000 C 0 0 0 0 0 0 1.2700 -2.1600 0.0000 O 0 0 0 0 0 0 2.2600 -2.1600 0.0000 C 0 0 0 0 0 0 1.2700 -0.4400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 10 11 1 0 11 12 1 0 11 14 2 0 12 13 1 0 M END > (240) ST006063 > (240) C10H12BrNO2 > (240) 258.114807128906 > (240) > (240) 3 > (240) H > (240) 11 > (240) MyriaScreenII > (240) http://myriascreen.com/ > (240) c1(NC(=O)OC)c(cc(cc1C)Br)C > (240) N-(4-bromo-2,6-dimethylphenyl)methoxycarboxamide > (240) 3 > (240) 4 > (240) 1 > (240) -3.84552931785584 > (240) 3.28755187988281 > (240) 2 > (240) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 O 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 O 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 13 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 7 9 1 0 10 11 1 0 10 16 2 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 17 18 1 0 18 19 1 0 18 22 1 0 18 23 1 0 19 20 1 0 20 21 2 0 M END > (241) L134007 > (241) C20H28O3 > (241) 316.440521240234 > (241) > (241) 4 > (241) A > (241) 2 > (241) MyriaScreenII > (241) http://myriascreen.com/ > (241) C12=C(OC3=C(C1C(C)C)C(CC(C3)(C)C)=O)CC(CC2=O)(C)C > (241) 3,3,6,6-tetramethyl-9-(methylethyl)-2,3,4,5,6,7-hexahydroxanthene-1,8-dione > (241) 3 > (241) 4 > (241) 1 > (241) -5.15768480300903 > (241) 5.40063381195068 > (241) 3 > (241) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 N 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 2.5000 0.0000 I 0 0 0 0 0 0 0.8700 1.5000 0.0000 F 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 22 2 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 M END > (242) L134333 > (242) C16H16FIN2O2 > (242) 414.218200683594 > (242) > (242) 4 > (242) B > (242) 2 > (242) MyriaScreenII > (242) http://myriascreen.com/ > (242) N1C(NC2=C(C1c1c(ccc(c1)I)F)C(=O)CC(C2)(C)C)=O > (242) 4-(2-fluoro-5-iodophenyl)-7,7-dimethyl-1,3,4,6,7,8-hexahydroquinazoline-2,5-di one > (242) 4 > (242) 4 > (242) 1 > (242) -4.82220220565796 > (242) 4.96630859375 > (242) 2 > (242) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.7300 -1.7500 0.0000 N 0 0 0 0 0 0 -1.7300 -2.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -3.2500 0.0000 N 0 0 0 0 0 0 0.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 2.7500 0.0000 O 0 0 0 0 0 0 -1.7300 3.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 O 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -2.7500 0.0000 C 0 0 0 0 0 0 0.8700 -3.2500 0.0000 C 0 0 0 0 0 0 2.6000 -3.2500 0.0000 C 0 0 0 0 0 0 2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -3.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 23 2 0 3 4 1 0 4 5 2 0 4 20 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 M END > (243) L134589 > (243) C18H22N2O3 > (243) 314.384368896484 > (243) > (243) 4 > (243) C > (243) 2 > (243) MyriaScreenII > (243) http://myriascreen.com/ > (243) N1C(NC2=C(C1c1cc(c(cc1)OC)C)C(=O)CC(C2)(C)C)=O > (243) 4-(4-methoxy-3-methylphenyl)-7,7-dimethyl-1,3,4,6,7,8-hexahydroquinazoline-2,5 -dione > (243) 5 > (243) 4 > (243) 2 > (243) -4.49330806732178 > (243) 3.95588970184326 > (243) 3 > (243) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -1.7300 -1.7500 0.0000 N 0 0 0 0 0 0 -1.7300 -2.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -3.2500 0.0000 N 0 0 0 0 0 0 0.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 2.7500 0.0000 O 0 0 0 0 0 0 -1.7300 3.2500 0.0000 C 0 0 0 0 0 0 -2.6000 2.7500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 2.7500 0.0000 C 0 0 0 0 0 0 -3.4600 3.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 O 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -2.7500 0.0000 C 0 0 0 0 0 0 0.8700 -3.2500 0.0000 C 0 0 0 0 0 0 2.6000 -3.2500 0.0000 C 0 0 0 0 0 0 2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -3.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 28 2 0 3 4 1 0 4 5 2 0 4 25 1 0 5 6 1 0 5 21 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > (244) L134716 > (244) C23H24N2O3 > (244) 376.455230712891 > (244) > (244) 4 > (244) D > (244) 2 > (244) MyriaScreenII > (244) http://myriascreen.com/ > (244) N1C(NC2=C(C1c1ccc(cc1)OCc1ccccc1)C(=O)CC(C2)(C)C)=O > (244) 7,7-dimethyl-4-[4-(phenylmethoxy)phenyl]-1,3,4,6,7,8-hexahydroquinazoline-2,5- dione > (244) 5 > (244) 4 > (244) 1 > (244) -5.37049865722656 > (244) 5.7497386932373 > (244) 3 > (244) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -3.3100 1.4300 0.0000 C 0 0 0 0 0 0 -3.3100 0.4800 0.0000 C 0 0 0 0 0 0 -2.4800 0.0000 0.0000 O 0 0 0 0 0 0 -1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 1.4300 0.0000 C 0 0 0 0 0 0 -0.8300 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.8300 0.0000 0.0000 C 0 0 0 0 0 0 1.6600 0.4800 0.0000 C 0 0 0 0 0 0 2.4800 0.0000 0.0000 C 0 0 0 0 0 0 2.4800 -0.9600 0.0000 C 0 0 0 0 0 0 1.6600 -1.4300 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 3.3100 -1.4300 0.0000 Cl 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 15 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 M END > (245) L134759 > (245) C11H8ClNO2 > (245) 221.642761230469 > (245) > (245) 4 > (245) E > (245) 2 > (245) MyriaScreenII > (245) http://myriascreen.com/ > (245) c1coc(c1)C(Nc1ccc(cc1)Cl)=O > (245) N-(4-chlorophenyl)-2-furylcarboxamide > (245) 3 > (245) 4 > (245) 1 > (245) -3.50461053848267 > (245) 2.36018657684326 > (245) 2 > (245) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 N 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 O 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 3.2500 0.0000 C 0 0 0 0 0 0 -0.4300 4.2500 0.0000 C 0 0 0 0 0 0 0.4300 4.7500 0.0000 C 0 0 0 0 0 0 1.3000 4.2500 0.0000 C 0 0 0 0 0 0 1.3000 3.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 O 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 M END > (246) L134791 > (246) C15H16N2O3 > (246) 272.3037109375 > (246) > (246) 4 > (246) F > (246) 2 > (246) MyriaScreenII > (246) http://myriascreen.com/ > (246) C12=C(NC(NC1OCc1ccccc1)=O)CCCC2=O > (246) 4-(phenylmethoxy)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione > (246) 5 > (246) 4 > (246) 2 > (246) -3.64578652381897 > (246) 1.87266743183136 > (246) 3 > (246) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 N 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.5000 0.0000 Br 0 0 0 0 0 0 1.7300 2.5000 0.0000 O 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 1.5000 0.0000 O 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 8 1 0 1 23 1 0 2 3 1 0 2 5 1 0 3 4 3 0 5 6 1 0 5 12 1 0 6 7 2 0 6 10 1 0 7 8 1 0 7 9 1 0 10 11 3 0 12 13 2 0 12 17 1 0 13 14 1 0 13 21 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 18 1 0 19 20 1 0 21 22 1 0 M END > (247) L135062 > (247) C17H16BrN3O2 > (247) 374.237060546875 > (247) > (247) 4 > (247) G > (247) 2 > (247) MyriaScreenII > (247) http://myriascreen.com/ > (247) C1(=C(C#N)C(C(=C(N1)C)C#N)c1c(c(cc(c1)Br)OC)OC)C > (247) 4-(5-bromo-2,3-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboni trile > (247) 5 > (247) 4 > (247) 3 > (247) -4.32483863830566 > (247) 3.17596793174744 > (247) 2 > (247) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -0.6600 0.0600 0.0000 C 0 0 0 0 0 0 -0.6600 -0.9400 0.0000 C 0 0 0 0 0 0 0.2000 -1.4400 0.0000 N 0 0 0 0 0 0 1.0700 -0.9400 0.0000 C 0 0 0 0 0 0 1.0700 0.0600 0.0000 N 0 0 0 0 0 0 0.2000 0.5600 0.0000 C 0 0 0 0 0 0 0.2000 1.5600 0.0000 O 0 0 0 0 0 0 1.8600 0.6800 0.0000 C 0 0 0 0 0 0 2.8300 0.4600 0.0000 C 0 0 0 0 0 0 3.2600 -0.4500 0.0000 C 0 0 0 0 0 0 2.8200 -1.3500 0.0000 C 0 0 0 0 0 0 1.8500 -1.5600 0.0000 C 0 0 0 0 0 0 -1.5300 -1.4400 0.0000 C 0 0 0 0 0 0 -2.3900 -0.9400 0.0000 C 0 0 0 0 0 0 -2.3900 0.0600 0.0000 C 0 0 0 0 0 0 -1.5300 0.5600 0.0000 C 0 0 0 0 0 0 -3.2600 -1.4400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 12 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (248) L135720 > (248) C13H13ClN2O > (248) 248.711807250977 > (248) > (248) 4 > (248) H > (248) 2 > (248) MyriaScreenII > (248) http://myriascreen.com/ > (248) c12c(nc3n(c1=O)CCCCC3)cc(cc2)Cl > (248) 3-chloro-11-hydro-6H,7H,8H,9H,10H-azaperhydroepino[2,1-b]quinazolin-12-one > (248) 3 > (248) 4 > (248) 0 > (248) -4.07185363769531 > (248) 3.20398879051209 > (248) 1 > (248) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 O 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 2.5000 0.0000 O 0 0 0 0 0 0 1.3000 1.5000 0.0000 C 0 0 0 0 0 0 2.1600 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 1.5000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 2.1600 3.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 3.9000 3.0000 0.0000 Cl 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 O 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 N 0 0 0 0 0 0 -1.3000 -3.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 15 20 1 0 16 17 1 0 16 19 1 0 17 18 2 0 20 21 1 0 21 22 1 0 21 23 1 0 M END > (249) L135909 > (249) C18H16ClNO3 > (249) 329.782684326172 > (249) > (249) 4 > (249) A > (249) 3 > (249) MyriaScreenII > (249) http://myriascreen.com/ > (249) c12c(occ(c1=O)c1ccc(cc1)Cl)c(c(cc2)O)CN(C)C > (249) 8-[(dimethylamino)methyl]-3-(4-chlorophenyl)-7-hydroxychromen-4-one > (249) 4 > (249) 4 > (249) 2 > (249) -4.48499298095703 > (249) 3.67954230308533 > (249) 3 > (249) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 1.0800 0.1000 0.0000 N 0 0 0 0 0 0 0.2400 0.5800 0.0000 C 0 0 0 0 0 0 0.2400 1.5500 0.0000 N 0 0 0 0 0 0 1.9200 1.5500 0.0000 N 0 0 0 0 0 0 1.9100 0.5900 0.0000 C 0 0 0 0 0 0 2.8000 0.2400 0.0000 C 0 0 0 0 0 0 3.0900 -0.6800 0.0000 C 0 0 0 0 0 0 2.5500 -1.4800 0.0000 C 0 0 0 0 0 0 1.6000 -1.5500 0.0000 C 0 0 0 0 0 0 0.9400 -0.8500 0.0000 C 0 0 0 0 0 0 -0.5900 0.1000 0.0000 C 0 0 0 0 0 0 -1.4300 0.5800 0.0000 C 0 0 0 0 0 0 -2.2600 0.1000 0.0000 C 0 0 0 0 0 0 -2.2600 -0.8600 0.0000 C 0 0 0 0 0 0 -1.4300 -1.3400 0.0000 C 0 0 0 0 0 0 -0.5900 -0.8600 0.0000 C 0 0 0 0 0 0 -3.0900 -1.3400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (250) L136166 > (250) C14H17N3 > (250) 227.309204101563 > (250) > (250) 4 > (250) B > (250) 3 > (250) MyriaScreenII > (250) http://myriascreen.com/ > (250) n12c(nnc1CCCCC2)c1ccc(cc1)C > (250) 3-(4-methylphenyl)-5H,6H,7H,8H,9H-1,2,4-triazolo[4,3-a]azaperhydroepine > (250) 3 > (250) 4 > (250) 0 > (250) -4.41762113571167 > (250) 4.34144115447998 > (250) 0 > (250) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 N 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 1.5000 0.0000 Cl 0 0 0 0 0 0 4.3300 -1.5000 0.0000 Cl 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 -4.3300 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > (251) L136891 > (251) C13H13Cl2N5 > (251) 310.185333251953 > (251) > (251) 4 > (251) C > (251) 3 > (251) MyriaScreenII > (251) http://myriascreen.com/ > (251) c1c(nc(nc1C)NC(Nc1cc(cc(c1)Cl)Cl)=N)C > (251) {[(3,5-dichlorophenyl)amino]iminomethyl}(4,6-dimethylpyrimidin-2-yl)amine > (251) 5 > (251) 4 > (251) 0 > (251) -3.86018085479736 > (251) 2.56711769104004 > (251) 0 > (251) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 N 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 N 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 2.0000 0.0000 O 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 S 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 N 0 0 0 0 0 0 4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 5.2000 -1.0000 0.0000 C 0 0 0 0 0 0 6.0600 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 S 0 0 0 0 0 0 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 -5.2000 -1.0000 0.0000 C 0 0 0 0 0 0 -6.0600 -0.5000 0.0000 C 0 0 0 0 0 0 -6.0600 0.5000 0.0000 C 0 0 0 0 0 0 -5.2000 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 19 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 1 0 15 16 1 0 16 17 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (252) L137340 > (252) C14H15N5O2S2 > (252) 349.437591552734 > (252) > (252) 4 > (252) D > (252) 3 > (252) MyriaScreenII > (252) http://myriascreen.com/ > (252) c12c(nc([nH]c1=O)SCC(NNC(NCC=C)=S)=O)cccc2 > (252) 2-(4-oxo(3-hydroquinazolin-2-ylthio))-N-{[(prop-2-enylamino)thioxomethyl]amino }acetamide > (252) 7 > (252) 4 > (252) 6 > (252) -3.19839572906494 > (252) 7.31224119663239E-02 > (252) 2 > (252) 4 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.9400 1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 S 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 N 0 0 0 0 0 0 -0.4200 1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 2.1000 0.2400 0.0000 O 0 0 0 0 0 0 2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 3.7800 -1.7000 0.0000 C 0 0 0 0 0 0 4.6200 -1.2100 0.0000 C 0 0 0 0 0 0 4.6200 -0.2400 0.0000 C 0 0 0 0 0 0 3.7800 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.2100 0.0000 O 0 0 0 0 0 0 -3.7800 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6200 0.2400 0.0000 C 0 0 0 0 0 0 -4.6200 1.2100 0.0000 C 0 0 0 0 0 0 -3.7800 1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (253) L137707 > (253) C17H15NO2S > (253) 297.377655029297 > (253) > (253) 4 > (253) E > (253) 3 > (253) MyriaScreenII > (253) http://myriascreen.com/ > (253) c12c(s\c(n2C)=C\C(COc2ccccc2)=O)cccc1 > (253) 1-(3-methyl(3-hydrobenzothiazol-2-ylidene))-3-phenoxyacetone > (253) 3 > (253) 4 > (253) 3 > (253) -4.55361127853394 > (253) 3.82105755805969 > (253) 2 > (253) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 2.7500 0.0000 O 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 3.4600 2.7500 0.0000 C 0 0 0 0 0 0 2.6000 3.2500 0.0000 C 0 0 0 0 0 0 1.7300 2.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 O 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 N 0 0 0 0 0 0 -0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -2.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 14 19 1 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 26 27 1 0 M END > (254) L138827 > (254) C23H25NO3 > (254) 363.456451416016 > (254) > (254) 4 > (254) F > (254) 3 > (254) MyriaScreenII > (254) http://myriascreen.com/ > (254) c12c(occ(c1=O)c1ccccc1)c(c(cc2)O)CN1C(CCCC1)CC > (254) 8-[(2-ethylpiperidyl)methyl]-7-hydroxy-3-phenylchromen-4-one > (254) 4 > (254) 4 > (254) 4 > (254) -5.19598388671875 > (254) 5.05461072921753 > (254) 3 > (254) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 2.7500 0.0000 O 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 3.4600 2.7500 0.0000 C 0 0 0 0 0 0 2.6000 3.2500 0.0000 C 0 0 0 0 0 0 1.7300 2.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 O 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 N 0 0 0 0 0 0 -0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 14 19 1 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 1 0 20 21 1 0 20 23 1 0 21 22 1 0 23 24 1 0 M END > (255) L138959 > (255) C20H21NO3 > (255) 323.391693115234 > (255) > (255) 4 > (255) G > (255) 3 > (255) MyriaScreenII > (255) http://myriascreen.com/ > (255) c12c(occ(c1=O)c1ccccc1)c(c(cc2)O)CN(CC)CC > (255) 8-[(diethylamino)methyl]-7-hydroxy-3-phenylchromen-4-one > (255) 4 > (255) 4 > (255) 4 > (255) -4.61506271362305 > (255) 3.82314729690552 > (255) 3 > (255) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -1.6900 1.9500 0.0000 N 0 0 0 0 0 0 -2.5400 2.4400 0.0000 C 0 0 0 0 0 0 -2.5400 3.4200 0.0000 C 0 0 0 0 0 0 -0.8500 3.4200 0.0000 C 0 0 0 0 0 0 -0.8500 2.4400 0.0000 C 0 0 0 0 0 0 -0.0100 1.9500 0.0000 O 0 0 0 0 0 0 0.0000 3.9100 0.0000 N 0 0 0 0 0 0 0.8500 3.4200 0.0000 C 0 0 0 0 0 0 1.6900 3.9100 0.0000 C 0 0 0 0 0 0 2.5400 3.4200 0.0000 C 0 0 0 0 0 0 2.5400 2.4400 0.0000 C 0 0 0 0 0 0 1.6900 1.9500 0.0000 C 0 0 0 0 0 0 0.8500 2.4400 0.0000 C 0 0 0 0 0 0 3.3800 1.9500 0.0000 F 0 0 0 0 0 0 -3.3800 1.9500 0.0000 O 0 0 0 0 0 0 -1.6900 0.9800 0.0000 C 0 0 0 0 0 0 -2.5400 0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 -0.9800 0.0000 C 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 -1.9500 0.0000 N 0 0 0 0 0 0 -2.5400 -2.4400 0.0000 C 0 0 0 0 0 0 -2.5400 -3.4200 0.0000 C 0 0 0 0 0 0 -1.6900 -3.9100 0.0000 O 0 0 0 0 0 0 -0.8400 -3.4200 0.0000 C 0 0 0 0 0 0 -0.8400 -2.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 1 0 2 15 2 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 22 27 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (256) L140384 > (256) C20H20FN3O3 > (256) 369.395629882813 > (256) > (256) 4 > (256) H > (256) 3 > (256) MyriaScreenII > (256) http://myriascreen.com/ > (256) N1(C(CC(C1=O)Nc1ccc(cc1)F)=O)c1ccc(cc1)N1CCOCC1 > (256) 3-[(4-fluorophenyl)amino]-1-(4-morpholin-4-ylphenyl)azolidine-2,5-dione > (256) 6 > (256) 4 > (256) 1 > (256) -3.81499743461609 > (256) 0.526564180850983 > (256) 3 > (256) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0.8700 0.2500 0.0000 S 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 N 0 0 0 0 0 0 3.4600 1.7500 0.0000 O 0 0 0 0 0 0 1.7300 1.7500 0.0000 O 0 0 0 0 0 0 -3.4600 1.7500 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 M CHG 2 15 1 16 -1 M END > (257) L140848 > (257) C11H8BrN3O2S > (257) 326.173553466797 > (257) > (257) 4 > (257) A > (257) 4 > (257) MyriaScreenII > (257) http://myriascreen.com/ > (257) c1(cnc(cc1)NSc1ccccc1[N+]([O-])=O)Br > (257) (5-bromo(2-pyridyl))(2-nitrophenylthio)amine > (257) 5 > (257) 4 > (257) 2 > (257) -4.45696926116943 > (257) 4.6303448677063 > (257) 2 > (257) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.1100 -0.9700 0.0000 C 0 0 0 0 0 0 -2.1100 -1.9500 0.0000 C 0 0 0 0 0 0 -1.2600 -2.4300 0.0000 C 0 0 0 0 0 0 -0.4200 -1.9500 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 1.2600 -1.9500 0.0000 C 0 0 0 0 0 0 0.4200 -2.4300 0.0000 C 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 0.9700 0.0000 O 0 0 0 0 0 0 1.2600 0.9700 0.0000 N 0 0 0 0 0 0 2.1100 0.4900 0.0000 C 0 0 0 0 0 0 2.9500 0.9700 0.0000 C 0 0 0 0 0 0 2.9500 1.9500 0.0000 C 0 0 0 0 0 0 2.1100 2.4300 0.0000 C 0 0 0 0 0 0 1.2600 1.9500 0.0000 C 0 0 0 0 0 0 2.1100 3.4100 0.0000 C 0 0 0 0 0 0 3.7900 0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 -3.4100 0.0000 O 0 0 0 0 0 0 -2.9500 -2.4300 0.0000 C 0 0 0 0 0 0 -3.7900 -1.9500 0.0000 C 0 0 0 0 0 0 -3.7900 -0.9700 0.0000 C 0 0 0 0 0 0 -2.9500 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 20 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 2 0 10 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 16 18 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (258) L142522 > (258) C21H21NO2 > (258) 319.403289794922 > (258) > (258) 4 > (258) B > (258) 4 > (258) MyriaScreenII > (258) http://myriascreen.com/ > (258) c12c(C(c3c2c(ccc3)C(=O)N2CC(CC(C2)C)C)=O)cccc1 > (258) 3,5-dimethylpiperidyl 9-oxofluoren-4-yl ketone > (258) 3 > (258) 4 > (258) 1 > (258) -5.09594583511353 > (258) 5.04451847076416 > (258) 2 > (258) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -2.1200 0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 0.0000 0.0000 C 0 0 0 0 0 0 -1.2700 -0.9800 0.0000 N 0 0 0 0 0 0 -2.1200 -1.4700 0.0000 C 0 0 0 0 0 0 -2.9600 -0.9800 0.0000 C 0 0 0 0 0 0 -3.8100 -1.4700 0.0000 C 0 0 0 0 0 0 -3.8100 -2.4400 0.0000 C 0 0 0 0 0 0 -2.9600 -2.9300 0.0000 C 0 0 0 0 0 0 -2.1200 -2.4400 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4700 0.0000 C 0 0 0 0 0 0 0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 1.2700 -1.4700 0.0000 C 0 0 0 0 0 0 2.1200 -0.9800 0.0000 N 0 0 0 0 0 0 2.9600 -1.4700 0.0000 S 0 0 0 0 0 0 2.9600 -2.4400 0.0000 O 0 0 0 0 0 0 2.9600 -0.4900 0.0000 O 0 0 0 0 0 0 3.8100 -0.9800 0.0000 C 0 0 0 0 0 0 2.1200 0.0000 0.0000 C 0 0 0 0 0 0 2.9600 0.4900 0.0000 C 0 0 0 0 0 0 2.9600 1.4700 0.0000 C 0 0 0 0 0 0 2.1200 1.9600 0.0000 C 0 0 0 0 0 0 1.2700 1.4700 0.0000 C 0 0 0 0 0 0 1.2700 0.4900 0.0000 C 0 0 0 0 0 0 2.1200 2.9300 0.0000 F 0 0 0 0 0 0 0.4200 0.0000 0.0000 O 0 0 0 0 0 0 -0.4200 0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 1.4700 0.0000 C 0 0 0 0 0 0 -1.2700 1.9600 0.0000 C 0 0 0 0 0 0 -2.1200 1.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 29 1 0 2 3 1 0 2 26 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 11 25 1 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 2 0 14 16 2 0 14 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (259) L142859 > (259) C22H21FN2O3S > (259) 412.484832763672 > (259) > (259) 4 > (259) C > (259) 4 > (259) MyriaScreenII > (259) http://myriascreen.com/ > (259) c12c(n(c3c2cccc3)CC(CN(S(=O)(=O)C)c2ccc(cc2)F)O)cccc1 > (259) (3-carbazol-9-yl-2-hydroxypropyl)(4-fluorophenyl)(methylsulfonyl)amine > (259) 5 > (259) 4 > (259) 4 > (259) -5.49228858947754 > (259) 5.08120584487915 > (259) 3 > (259) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -3.8000 -0.4900 0.0000 C 0 0 0 0 0 0 -2.9600 -0.9800 0.0000 C 0 0 0 0 0 0 -2.1100 -0.4900 0.0000 N 0 0 0 0 0 0 -2.1100 0.4900 0.0000 C 0 0 0 0 0 0 -2.9600 0.9800 0.0000 C 0 0 0 0 0 0 -2.9600 1.9500 0.0000 C 0 0 0 0 0 0 -2.1100 2.4400 0.0000 C 0 0 0 0 0 0 -1.2700 1.9500 0.0000 C 0 0 0 0 0 0 -1.2700 0.9800 0.0000 C 0 0 0 0 0 0 -1.2700 -0.9800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 1.2700 -0.4900 0.0000 N 0 0 0 0 0 0 2.1100 -0.9800 0.0000 C 0 0 0 0 0 0 2.9600 -0.4900 0.0000 C 0 0 0 0 0 0 2.9600 0.4900 0.0000 N 0 0 0 0 0 0 2.1100 0.9800 0.0000 C 0 0 0 0 0 0 1.2700 0.4900 0.0000 C 0 0 0 0 0 0 3.8000 0.9800 0.0000 S 0 0 0 0 0 0 4.6500 0.4900 0.0000 C 0 0 0 0 0 0 3.8000 1.9500 0.0000 O 0 0 0 0 0 0 3.8000 0.0000 0.0000 O 0 0 0 0 0 0 -0.4200 0.4900 0.0000 O 0 0 0 0 0 0 -2.9600 -1.9500 0.0000 C 0 0 0 0 0 0 -3.8000 -2.4400 0.0000 C 0 0 0 0 0 0 -4.6500 -1.9500 0.0000 C 0 0 0 0 0 0 -4.6500 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 11 23 1 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 19 1 0 17 18 1 0 19 20 1 0 19 21 2 0 19 22 2 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (260) L143014 > (260) C20H25N3O3S > (260) 387.5029296875 > (260) > (260) 4 > (260) D > (260) 4 > (260) MyriaScreenII > (260) http://myriascreen.com/ > (260) c12c(n(c3c2cccc3)CC(CN2CCN(CC2)S(C)(=O)=O)O)cccc1 > (260) 1-(3-carbazol-9-yl-2-hydroxypropyl)-4-(methylsulfonyl)piperazine > (260) 6 > (260) 4 > (260) 3 > (260) -4.8440842628479 > (260) 3.11774921417236 > (260) 3 > (260) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -3.2000 2.1900 0.0000 N 0 0 0 0 0 0 -2.3600 2.6800 0.0000 C 0 0 0 0 0 0 -1.5100 2.1900 0.0000 N 0 0 0 0 0 0 -1.5100 1.2200 0.0000 C 0 0 0 0 0 0 -2.3600 0.7300 0.0000 N 0 0 0 0 0 0 -0.6700 0.7300 0.0000 C 0 0 0 0 0 0 0.1800 1.2200 0.0000 C 0 0 0 0 0 0 1.0200 0.7300 0.0000 C 0 0 0 0 0 0 1.0200 -0.2400 0.0000 C 0 0 0 0 0 0 1.8700 -0.7300 0.0000 C 0 0 0 0 0 0 2.7100 -0.2400 0.0000 C 0 0 0 0 0 0 2.7100 0.7300 0.0000 C 0 0 0 0 0 0 1.8700 1.2200 0.0000 C 0 0 0 0 0 0 3.5500 1.2200 0.0000 O 0 0 0 0 0 0 4.4000 0.7300 0.0000 C 0 0 0 0 0 0 3.5500 -0.7300 0.0000 O 0 0 0 0 0 0 4.4000 -0.2400 0.0000 C 0 0 0 0 0 0 1.8700 -1.7100 0.0000 O 0 0 0 0 0 0 1.0200 -2.1900 0.0000 C 0 0 0 0 0 0 -0.6700 -0.2400 0.0000 C 0 0 0 0 0 0 -1.5100 -0.7300 0.0000 N 0 0 0 0 0 0 -0.6100 2.5500 0.0000 C 0 0 0 0 0 0 -0.3200 3.4900 0.0000 C 0 0 0 0 0 0 -0.8800 4.2900 0.0000 C 0 0 0 0 0 0 -1.8500 4.3600 0.0000 C 0 0 0 0 0 0 -2.5100 3.6400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 26 1 0 3 4 1 0 3 22 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 20 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 18 1 0 11 12 1 0 11 16 1 0 12 13 2 0 12 14 1 0 14 15 1 0 16 17 1 0 18 19 1 0 20 21 3 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > (261) L143677 > (261) C19H22N4O3 > (261) 354.408843994141 > (261) > (261) 4 > (261) E > (261) 4 > (261) MyriaScreenII > (261) http://myriascreen.com/ > (261) n1c2n(c(n1)/C(=C\c1cc(c(c(c1)OC)OC)OC)C#N)CCCCC2 > (261) (2E)-2-(5H,6H,7H,8H,9H-1,2,4-triazolo[4,5-a]azaperhydroepin-3-yl)-3-(3,4,5-tri methoxyphenyl)prop-2-enenitrile > (261) 7 > (261) 4 > (261) 3 > (261) -4.65405035018921 > (261) 3.48268342018127 > (261) 3 > (261) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.4100 -0.3600 0.0000 N 0 0 0 0 0 0 -1.5500 0.1400 0.0000 C 0 0 0 0 0 0 -0.6800 -0.3600 0.0000 N 0 0 0 0 0 0 0.1800 0.1400 0.0000 S 0 0 0 0 0 0 0.1800 1.1400 0.0000 O 0 0 0 0 0 0 0.1800 -0.8600 0.0000 O 0 0 0 0 0 0 1.0500 -0.3600 0.0000 C 0 0 0 0 0 0 1.0500 -1.3600 0.0000 C 0 0 0 0 0 0 1.9100 -1.8600 0.0000 C 0 0 0 0 0 0 2.7800 -1.3600 0.0000 C 0 0 0 0 0 0 2.7800 -0.3600 0.0000 C 0 0 0 0 0 0 1.9100 0.1400 0.0000 C 0 0 0 0 0 0 3.6500 -1.8600 0.0000 N 0 0 0 0 0 0 -1.4100 1.1300 0.0000 C 0 0 0 0 0 0 -2.0900 1.8600 0.0000 C 0 0 0 0 0 0 -3.0900 1.7800 0.0000 C 0 0 0 0 0 0 -3.6500 0.9500 0.0000 C 0 0 0 0 0 0 -3.3500 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 1 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (262) L143952 > (262) C12H17N3O2S > (262) 267.351989746094 > (262) > (262) 4 > (262) F > (262) 4 > (262) MyriaScreenII > (262) http://myriascreen.com/ > (262) N1\C(=N\S(=O)(=O)c2ccc(cc2)N)CCCCC1 > (262) 4-[(azaperhydroepin-2-ylideneazamethyl)sulfonyl]phenylamine > (262) 5 > (262) 4 > (262) 0 > (262) -3.95950436592102 > (262) 3.30737972259521 > (262) 2 > (262) 3 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8100 0.0000 0.0000 C 0 0 0 0 0 0 -0.8100 0.9400 0.0000 C 0 0 0 0 0 0 0.8100 0.9400 0.0000 C 0 0 0 0 0 0 0.8100 0.0000 0.0000 C 0 0 0 0 0 0 1.6200 -0.4700 0.0000 C 0 0 0 0 0 0 2.4400 0.0000 0.0000 C 0 0 0 0 0 0 2.4400 0.9400 0.0000 C 0 0 0 0 0 0 1.6200 1.4100 0.0000 C 0 0 0 0 0 0 3.2500 -0.4700 0.0000 S 0 0 0 0 0 0 4.0600 0.0000 0.0000 N 0 0 0 0 0 0 4.8700 -0.4700 0.0000 C 0 0 0 0 0 0 5.6800 0.0000 0.0000 C 0 0 0 0 0 0 4.8700 1.4100 0.0000 C 0 0 0 0 0 0 4.0600 0.9400 0.0000 C 0 0 0 0 0 0 3.2500 -1.4100 0.0000 O 0 0 0 0 0 0 3.2500 0.4700 0.0000 O 0 0 0 0 0 0 -1.6200 1.4100 0.0000 C 0 0 0 0 0 0 -2.4400 0.9400 0.0000 C 0 0 0 0 0 0 -2.4400 0.0000 0.0000 C 0 0 0 0 0 0 -1.6200 -0.4700 0.0000 C 0 0 0 0 0 0 -3.2500 -0.4700 0.0000 S 0 0 0 0 0 0 -4.0600 0.0000 0.0000 N 0 0 0 0 0 0 -4.8700 -0.4700 0.0000 C 0 0 0 0 0 0 -5.6800 0.0000 0.0000 C 0 0 0 0 0 0 -4.8700 1.4100 0.0000 C 0 0 0 0 0 0 -4.0600 0.9400 0.0000 C 0 0 0 0 0 0 -3.2500 -1.4100 0.0000 O 0 0 0 0 0 0 -3.2500 0.4700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 21 1 0 3 4 1 0 3 18 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 10 16 2 0 10 17 2 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 22 28 2 0 22 29 2 0 23 24 1 0 23 27 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (263) L143979 > (263) C21H24N2O4S2 > (263) 432.564636230469 > (263) > (263) 4 > (263) G > (263) 4 > (263) MyriaScreenII > (263) http://myriascreen.com/ > (263) C1c2c(c3c1cc(cc3)S(N1CCCC1)(=O)=O)ccc(c2)S(N1CCCC1)(=O)=O > (263) {[7-(pyrrolidinylsulfonyl)fluoren-2-yl]sulfonyl}pyrrolidine > (263) 6 > (263) 4 > (263) 2 > (263) -5.27747058868408 > (263) 4.24950981140137 > (263) 4 > (263) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.9500 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1100 -0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 -0.4900 0.0000 N 0 0 0 0 0 0 -1.2600 0.4900 0.0000 C 0 0 0 0 0 0 -2.1100 0.9700 0.0000 C 0 0 0 0 0 0 -2.1100 1.9500 0.0000 C 0 0 0 0 0 0 -1.2600 2.4300 0.0000 C 0 0 0 0 0 0 -0.4200 1.9500 0.0000 C 0 0 0 0 0 0 -0.4200 0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 2.1100 -0.4900 0.0000 N 0 0 0 0 0 0 2.9500 -0.9700 0.0000 C 0 0 0 0 0 0 2.9500 -1.9500 0.0000 C 0 0 0 0 0 0 2.1100 -2.4300 0.0000 C 0 0 0 0 0 0 2.1100 0.4900 0.0000 C 0 0 0 0 0 0 2.9500 0.9700 0.0000 C 0 0 0 0 0 0 3.7900 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 0.4900 0.0000 O 0 0 0 0 0 0 -2.1100 -1.9500 0.0000 C 0 0 0 0 0 0 -2.9500 -2.4300 0.0000 C 0 0 0 0 0 0 -3.7900 -1.9500 0.0000 C 0 0 0 0 0 0 -3.7900 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 11 20 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (264) L144037 > (264) C21H28N2O > (264) 324.466186523438 > (264) > (264) 4 > (264) H > (264) 4 > (264) MyriaScreenII > (264) http://myriascreen.com/ > (264) c12c(n(c3c2cccc3)CC(CN(CCC)CCC)O)cccc1 > (264) 3-(dipropylamino)-1-carbazol-9-ylpropan-2-ol > (264) 3 > (264) 3 > (264) 7 > (264) -5.57603693008423 > (264) 6.20945596694946 > (264) 1 > (264) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 1.6700 -1.4400 0.0000 O 0 0 0 0 0 0 0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 0.8300 0.0000 0.0000 C 0 0 0 0 0 0 2.5000 0.0000 0.0000 C 0 0 0 0 0 0 2.5000 -0.9600 0.0000 C 0 0 0 0 0 0 3.3300 -1.4500 0.0000 C 0 0 0 0 0 0 3.3400 0.4800 0.0000 C 0 0 0 0 0 0 4.1700 0.0000 0.0000 O 0 0 0 0 0 0 3.3400 1.4500 0.0000 O 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.0000 0.0000 C 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 0.0000 -1.4400 0.0000 C 0 0 0 0 0 0 -1.6700 0.4800 0.0000 O 0 0 0 0 0 0 -2.5000 0.0000 0.0000 C 0 0 0 0 0 0 -3.3400 0.4800 0.0000 C 0 0 0 0 0 0 -3.3400 1.4500 0.0000 C 0 0 0 0 0 0 -4.1700 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 13 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 9 2 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 M END > (265) L144606 > (265) C14H14O4 > (265) 246.262756347656 > (265) > (265) 4 > (265) A > (265) 5 > (265) MyriaScreenII > (265) http://myriascreen.com/ > (265) o1c2c(c(c1C)C(O)=O)cc(cc2)OCC(=C)C > (265) 2-methyl-5-(2-methylprop-2-enyloxy)benzo[b]furan-3-carboxylic acid > (265) 4 > (265) 4 > (265) 5 > (265) -4.28430986404419 > (265) 4.44695091247559 > (265) 4 > (265) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 S 0 0 0 0 0 0 0.4100 -0.9600 0.0000 N 0 0 0 0 0 0 0.4100 -1.9200 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4000 0.0000 O 0 0 0 0 0 0 1.2500 -2.4000 0.0000 N 0 0 0 0 0 0 2.0800 -1.9200 0.0000 C 0 0 0 0 0 0 0.4100 0.9600 0.0000 C 0 0 0 0 0 0 0.4100 1.9200 0.0000 C 0 0 0 0 0 0 1.2500 2.4000 0.0000 C 0 0 0 0 0 0 2.0800 1.9200 0.0000 C 0 0 0 0 0 0 2.0800 0.9600 0.0000 C 0 0 0 0 0 0 1.2500 0.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (266) L145211 > (266) C11H13N3OS > (266) 235.309844970703 > (266) > (266) 4 > (266) B > (266) 5 > (266) MyriaScreenII > (266) http://myriascreen.com/ > (266) C1CN(C(/S1)=N/C(=O)NC)c1ccccc1 > (266) N-methyl-2-(3-phenyl(1,3-thiazolidin-2-ylidene))-2-azaacetamide > (266) 4 > (266) 4 > (266) 0 > (266) -3.98535203933716 > (266) 3.34224057197571 > (266) 1 > (266) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.0700 -0.6100 0.0000 N 0 0 0 0 0 0 -1.9000 -0.1300 0.0000 C 0 0 0 0 0 0 -1.9000 0.8200 0.0000 N 0 0 0 0 0 0 -0.2500 0.8200 0.0000 C 0 0 0 0 0 0 -0.2500 -0.1300 0.0000 N 0 0 0 0 0 0 0.5800 1.3000 0.0000 S 0 0 0 0 0 0 1.4100 0.8200 0.0000 C 0 0 0 0 0 0 2.2400 1.3000 0.0000 C 0 0 0 0 0 0 2.2400 2.2600 0.0000 O 0 0 0 0 0 0 3.0700 0.8200 0.0000 C 0 0 0 0 0 0 -2.7900 -0.4900 0.0000 C 0 0 0 0 0 0 -3.0700 -1.4000 0.0000 C 0 0 0 0 0 0 -2.5300 -2.1900 0.0000 C 0 0 0 0 0 0 -1.5700 -2.2600 0.0000 C 0 0 0 0 0 0 -0.9200 -1.5500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (267) L145300 > (267) C10H15N3OS > (267) 225.314712524414 > (267) > (267) 4 > (267) C > (267) 5 > (267) MyriaScreenII > (267) http://myriascreen.com/ > (267) n12c(nc(n1)SCC(=O)C)CCCCC2 > (267) 1-(5H,6H,7H,8H,9H-1,2,4-triazolo[1,5-a]azaperhydroepin-2-ylthio)acetone > (267) 4 > (267) 4 > (267) 3 > (267) -3.55614519119263 > (267) 1.84385085105896 > (267) 1 > (267) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.9300 -0.2400 0.0000 N 0 0 0 0 0 0 -2.9300 -1.2100 0.0000 C 0 0 0 0 0 0 -2.0900 -1.6900 0.0000 N 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 1.2100 0.0000 O 0 0 0 0 0 0 -0.4200 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 N 0 0 0 0 0 0 1.2600 0.2400 0.0000 S 0 0 0 0 0 0 2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 2.9300 0.2400 0.0000 C 0 0 0 0 0 0 3.7700 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 1.6900 0.0000 C 0 0 0 0 0 0 0.4200 2.6600 0.0000 C 0 0 0 0 0 0 -2.0900 -2.6600 0.0000 C 0 0 0 0 0 0 -3.7700 -1.6900 0.0000 O 0 0 0 0 0 0 -3.7700 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 20 1 0 2 3 1 0 2 19 2 0 3 4 1 0 3 18 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 2 0 M END > (268) L145645 > (268) C13H16N4O2S > (268) 292.361785888672 > (268) > (268) 4 > (268) D > (268) 5 > (268) MyriaScreenII > (268) http://myriascreen.com/ > (268) n1(c(n(c2c(c1=O)n(c(n2)SCC=C)CC=C)C)=O)C > (268) 1,3-dimethyl-7-prop-2-enyl-8-prop-2-enylthio-1,3,7-trihydropurine-2,6-dione > (268) 6 > (268) 4 > (268) 5 > (268) -4.03622150421143 > (268) 2.26903057098389 > (268) 2 > (268) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -2.1200 0.9800 0.0000 C 0 0 0 0 0 0 -1.2700 0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 -0.4900 0.0000 N 0 0 0 0 0 0 -2.1100 -0.9800 0.0000 C 0 0 0 0 0 0 -2.9600 -0.4900 0.0000 C 0 0 0 0 0 0 -3.8100 -0.9800 0.0000 C 0 0 0 0 0 0 -3.8100 -1.9500 0.0000 C 0 0 0 0 0 0 -2.9600 -2.4400 0.0000 C 0 0 0 0 0 0 -2.1100 -1.9500 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 1.2700 -0.9800 0.0000 C 0 0 0 0 0 0 2.1200 -0.4900 0.0000 N 0 0 0 0 0 0 2.9600 -0.9800 0.0000 S 0 0 0 0 0 0 3.8100 -0.4900 0.0000 C 0 0 0 0 0 0 2.9600 -1.9500 0.0000 O 0 0 0 0 0 0 2.9600 0.0000 0.0000 O 0 0 0 0 0 0 2.1100 0.4900 0.0000 C 0 0 0 0 0 0 2.9600 0.9800 0.0000 C 0 0 0 0 0 0 2.9600 1.9500 0.0000 C 0 0 0 0 0 0 2.1100 2.4400 0.0000 C 0 0 0 0 0 0 1.2700 1.9500 0.0000 C 0 0 0 0 0 0 1.2700 0.9800 0.0000 C 0 0 0 0 0 0 0.4200 0.4900 0.0000 O 0 0 0 0 0 0 -0.4200 0.9800 0.0000 C 0 0 0 0 0 0 -0.4200 1.9500 0.0000 C 0 0 0 0 0 0 -1.2700 2.4400 0.0000 C 0 0 0 0 0 0 -2.1200 1.9500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 11 24 1 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 14 16 2 0 14 17 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (269) L145696 > (269) C22H22N2O3S > (269) 394.494354248047 > (269) > (269) 4 > (269) E > (269) 5 > (269) MyriaScreenII > (269) http://myriascreen.com/ > (269) c12c(n(c3c2cccc3)CC(CN(S(C)(=O)=O)c2ccccc2)O)cccc1 > (269) (3-carbazol-9-yl-2-hydroxypropyl)(methylsulfonyl)phenylamine > (269) 5 > (269) 4 > (269) 4 > (269) -5.46528625488281 > (269) 5.02427339553833 > (269) 3 > (269) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -3.3600 -0.2400 0.0000 N 0 0 0 0 0 0 -3.3600 -1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 -1.7000 0.0000 N 0 0 0 0 0 0 -1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 1.2100 0.0000 O 0 0 0 0 0 0 -0.8400 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2100 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 S 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 2.5200 0.2400 0.0000 C 0 0 0 0 0 0 3.3600 -0.2400 0.0000 C 0 0 0 0 0 0 4.2000 0.2400 0.0000 O 0 0 0 0 0 0 3.3600 -1.2100 0.0000 O 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 0.0000 2.6700 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 -2.6700 0.0000 C 0 0 0 0 0 0 -4.2000 -1.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 22 2 0 3 4 1 0 3 21 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > (270) L145726 > (270) C13H16N4O4S > (270) 324.360595703125 > (270) > (270) 4 > (270) F > (270) 5 > (270) MyriaScreenII > (270) http://myriascreen.com/ > (270) [nH]1c(n(c2c(c1=O)n(c(n2)SCCC(O)=O)CC(=C)C)C)=O > (270) 3-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxo-1,3,7-trihydropurin-8-ylthio]pro panoic acid > (270) 8 > (270) 4 > (270) 7 > (270) -3.52733778953552 > (270) 1.04282712936401 > (270) 4 > (270) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.9300 -0.2400 0.0000 N 0 0 0 0 0 0 -2.9300 -1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -1.6900 0.0000 N 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 O 0 0 0 0 0 0 -0.4200 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 N 0 0 0 0 0 0 1.2600 0.2400 0.0000 S 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 2.9300 0.2400 0.0000 C 0 0 0 0 0 0 3.7700 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 1.6900 0.0000 C 0 0 0 0 0 0 0.4200 2.6600 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -2.6600 0.0000 C 0 0 0 0 0 0 -3.7700 -1.6900 0.0000 O 0 0 0 0 0 0 -3.7700 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 2 0 16 18 1 0 M END > (271) L145750 > (271) C14H18N4O2S > (271) 306.388671875 > (271) > (271) 4 > (271) G > (271) 5 > (271) MyriaScreenII > (271) http://myriascreen.com/ > (271) n1(c(n(c2c(c1=O)n(c(n2)SCC=C)CC(=C)C)C)=O)C > (271) 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-prop-2-enylthio-1,3,7-trihydropurine-2, 6-dione > (271) 6 > (271) 4 > (271) 5 > (271) -4.27647161483765 > (271) 2.79979658126831 > (271) 2 > (271) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.9400 -0.2400 0.0000 N 0 0 0 0 0 0 -2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 N 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 O 0 0 0 0 0 0 -0.4200 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 N 0 0 0 0 0 0 1.2600 0.2400 0.0000 S 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 2.9400 0.2400 0.0000 C 0 0 0 0 0 0 3.7800 -0.2400 0.0000 C 0 0 0 0 0 0 2.9400 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 1.7000 0.0000 C 0 0 0 0 0 0 0.4200 2.6700 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -2.6700 0.0000 C 0 0 0 0 0 0 -3.7800 -1.7000 0.0000 O 0 0 0 0 0 0 -3.7800 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 16 17 1 0 17 18 2 0 17 19 1 0 M END > (272) L145769 > (272) C15H20N4O2S > (272) 320.415557861328 > (272) > (272) 4 > (272) H > (272) 5 > (272) MyriaScreenII > (272) http://myriascreen.com/ > (272) n1(c(n(c2c(c1=O)n(c(n2)SCC(C)=C)CC(=C)C)C)=O)C > (272) 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-(2-methylprop-2-enylthio)-1,3,7-trihydr opurine-2,6-dione > (272) 6 > (272) 4 > (272) 5 > (272) -4.51871347427368 > (272) 3.33756971359253 > (272) 2 > (272) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.9300 -0.2400 0.0000 N 0 0 0 0 0 0 -2.9300 -1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -1.6900 0.0000 N 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 O 0 0 0 0 0 0 -0.4200 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 N 0 0 0 0 0 0 1.2600 0.2400 0.0000 S 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 2.9300 0.2400 0.0000 C 0 0 0 0 0 0 3.7700 -0.2400 0.0000 C 0 0 0 0 0 0 2.9300 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 1.6900 0.0000 C 0 0 0 0 0 0 0.4200 2.6600 0.0000 C 0 0 0 0 0 0 -2.1000 -2.6600 0.0000 C 0 0 0 0 0 0 -3.7700 -1.6900 0.0000 O 0 0 0 0 0 0 -3.7700 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 16 17 1 0 17 18 2 0 M END > (273) L145998 > (273) C14H18N4O2S > (273) 306.388671875 > (273) > (273) 4 > (273) A > (273) 6 > (273) MyriaScreenII > (273) http://myriascreen.com/ > (273) n1(c(n(c2c(c1=O)n(c(n2)SCC(=C)C)CC=C)C)=O)C > (273) 1,3-dimethyl-8-(2-methylprop-2-enylthio)-7-prop-2-enyl-1,3,7-trihydropurine-2, 6-dione > (273) 6 > (273) 4 > (273) 5 > (273) -4.27846145629883 > (273) 2.80680108070374 > (273) 2 > (273) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 O 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 O 0 0 0 0 0 0 0.8700 1.0000 0.0000 O 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 4.3300 -1.0000 0.0000 F 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 O 0 0 0 0 0 0 -4.3300 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 16 17 1 0 18 19 2 0 19 20 1 0 19 23 1 0 20 21 2 0 20 22 1 0 23 24 1 0 M END > (274) L146323 > (274) C19H17FO4 > (274) 328.339996337891 > (274) > (274) 4 > (274) B > (274) 6 > (274) MyriaScreenII > (274) http://myriascreen.com/ > (274) c12c(oc(c(c1=O)Oc1ccc(cc1)F)CC)cc(c(c2)C)OC > (274) 2-ethyl-3-(4-fluorophenoxy)-7-methoxy-6-methylchromen-4-one > (274) 4 > (274) 4 > (274) 3 > (274) -4.60456418991089 > (274) 3.88096165657043 > (274) 4 > (274) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -3.3500 0.4800 0.0000 N 0 0 0 0 0 0 -3.3500 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5100 -0.9700 0.0000 N 0 0 0 0 0 0 -1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 0.4800 0.0000 C 0 0 0 0 0 0 -2.5100 0.9700 0.0000 C 0 0 0 0 0 0 -2.5100 1.9400 0.0000 O 0 0 0 0 0 0 -0.8400 0.9700 0.0000 N 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 N 0 0 0 0 0 0 0.8400 0.9700 0.0000 S 0 0 0 0 0 0 1.6800 0.4800 0.0000 C 0 0 0 0 0 0 2.5100 0.9700 0.0000 C 0 0 0 0 0 0 2.5100 1.9400 0.0000 O 0 0 0 0 0 0 3.3500 0.4800 0.0000 C 0 0 0 0 0 0 4.1900 0.9700 0.0000 C 0 0 0 0 0 0 3.3500 -0.4800 0.0000 C 0 0 0 0 0 0 3.3500 1.4500 0.0000 C 0 0 0 0 0 0 -2.5100 -1.9400 0.0000 C 0 0 0 0 0 0 -4.1900 -0.9700 0.0000 O 0 0 0 0 0 0 -4.1900 0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 M END > (275) L146412 > (275) C13H18N4O3S > (275) 310.377075195313 > (275) > (275) 4 > (275) C > (275) 6 > (275) MyriaScreenII > (275) http://myriascreen.com/ > (275) n1(c(n(c2c(c1=O)[nH]c(n2)SCC(=O)C(C)(C)C)C)=O)C > (275) 8-(3,3-dimethyl-2-oxobutylthio)-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione > (275) 7 > (275) 4 > (275) 3 > (275) -3.65652751922607 > (275) 1.17371892929077 > (275) 3 > (275) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.1000 -0.2400 0.0000 S 0 0 0 0 0 0 -2.9400 0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 N 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4300 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2700 -1.7000 0.0000 C 0 0 0 0 0 0 -1.2700 -2.6700 0.0000 C 0 0 0 0 0 0 -0.4300 -3.1500 0.0000 C 0 0 0 0 0 0 0.4100 -2.6700 0.0000 C 0 0 0 0 0 0 0.4100 -1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 1.7000 0.0000 C 0 0 0 0 0 0 0.4200 1.2100 0.0000 N 0 0 0 0 0 0 1.2600 1.7000 0.0000 C 0 0 0 0 0 0 2.1000 1.2100 0.0000 C 0 0 0 0 0 0 2.9400 1.7000 0.0000 C 0 0 0 0 0 0 2.9400 2.6700 0.0000 C 0 0 0 0 0 0 2.1000 3.1500 0.0000 C 0 0 0 0 0 0 1.2600 2.6700 0.0000 C 0 0 0 0 0 0 -0.4200 2.6700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 13 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 13 21 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (276) L146749 > (276) C16H15N3OS > (276) 297.380706787109 > (276) > (276) 4 > (276) D > (276) 6 > (276) MyriaScreenII > (276) http://myriascreen.com/ > (276) S\1CCN(C1=N/c1ccccc1)C(Nc1ccccc1)=O > (276) N-phenyl[2-(phenylazamethylene)(1,3-thiazolidin-3-yl)]carboxamide > (276) 4 > (276) 4 > (276) 0 > (276) -4.71654939651489 > (276) 4.62210512161255 > (276) 1 > (276) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 1.6900 -0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 C 0 0 0 0 0 0 2.5300 0.7300 0.0000 N 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 3.3600 -0.7300 0.0000 S 0 0 0 0 0 0 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 2.1900 0.0000 C 0 0 0 0 0 0 -0.8400 2.6700 0.0000 C 0 0 0 0 0 0 0.0000 2.1900 0.0000 C 0 0 0 0 0 0 -2.5200 2.6700 0.0000 N 0 0 0 0 0 0 -3.3600 2.1900 0.0000 O 0 0 0 0 0 0 -2.5200 3.6400 0.0000 O 0 0 0 0 0 0 1.6900 -1.7000 0.0000 C 0 0 0 0 0 0 0.8500 -2.1900 0.0000 C 0 0 0 0 0 0 0.8500 -3.1600 0.0000 C 0 0 0 0 0 0 1.6900 -3.6400 0.0000 C 0 0 0 0 0 0 2.5300 -3.1600 0.0000 C 0 0 0 0 0 0 2.5300 -2.1900 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 O 0 0 0 0 0 0 -0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 2 0 13 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 22 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 1 0 M CHG 2 13 1 15 -1 M END > (277) L146978 > (277) C16H13N3O3S > (277) 327.363647460938 > (277) > (277) 4 > (277) E > (277) 6 > (277) MyriaScreenII > (277) http://myriascreen.com/ > (277) n1(cc(nc1S)c1ccc(cc1)[N+](=O)[O-])c1c(cccc1)OC > (277) 1-(2-methoxyphenyl)-4-(4-nitrophenyl)imidazole-2-thiol > (277) 6 > (277) 4 > (277) 2 > (277) -4.6376519203186 > (277) 4.1166844367981 > (277) 3 > (277) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.6700 0.4900 0.0000 S 0 0 0 0 0 0 -2.5100 0.9700 0.0000 N 0 0 0 0 0 0 -2.5100 1.9400 0.0000 N 0 0 0 0 0 0 -0.8300 1.9400 0.0000 N 0 0 0 0 0 0 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 0.4800 0.0000 C 0 0 0 0 0 0 2.5200 0.9600 0.0000 O 0 0 0 0 0 0 1.6800 -0.4900 0.0000 N 0 0 0 0 0 0 0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 -1.9400 0.0000 C 0 0 0 0 0 0 0.0000 -2.4200 0.0000 C 0 0 0 0 0 0 0.8400 -1.9400 0.0000 C 0 0 0 0 0 0 -1.6800 -2.4200 0.0000 O 0 0 0 0 0 0 -2.5200 -1.9400 0.0000 C 0 0 0 0 0 0 0.0100 2.4200 0.0000 C 0 0 0 0 0 0 0.8500 1.9400 0.0000 C 0 0 0 0 0 0 1.6800 2.4200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 19 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 19 20 1 0 20 21 2 0 M END > (278) L147591 > (278) C13H15N5O2S > (278) 305.360595703125 > (278) > (278) 4 > (278) F > (278) 6 > (278) MyriaScreenII > (278) http://myriascreen.com/ > (278) s\1nnn(c1=N\CC(=O)Nc1ccc(cc1)OC)CC=C > (278) N-(4-methoxyphenyl)-3-(4-prop-2-enyl(1,2,3,4-thiatriazolin-5-ylidene))-3-azapr opanamide > (278) 7 > (278) 4 > (278) 4 > (278) -3.87926149368286 > (278) 2.14212989807129 > (278) 2 > (278) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.6800 -0.2400 0.0000 S 0 0 0 0 0 0 -2.5200 0.2400 0.0000 N 0 0 0 0 0 0 -2.5200 1.2200 0.0000 N 0 0 0 0 0 0 -0.8400 1.2200 0.0000 N 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -0.2500 0.0000 C 0 0 0 0 0 0 2.5200 0.2400 0.0000 O 0 0 0 0 0 0 1.6800 -1.2200 0.0000 N 0 0 0 0 0 0 0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 -0.0100 -1.2200 0.0000 C 0 0 0 0 0 0 -0.8500 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8500 -2.6700 0.0000 C 0 0 0 0 0 0 -0.0100 -3.1600 0.0000 C 0 0 0 0 0 0 0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 1.6800 -3.1600 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 C 0 0 0 0 0 0 1.6900 1.7000 0.0000 C 0 0 0 0 0 0 1.6900 2.6700 0.0000 C 0 0 0 0 0 0 0.8400 3.1600 0.0000 C 0 0 0 0 0 0 0.0000 2.6700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (279) L147729 > (279) C16H15N5OS > (279) 325.394195556641 > (279) > (279) 4 > (279) G > (279) 6 > (279) MyriaScreenII > (279) http://myriascreen.com/ > (279) s\1nnn(c1=N\CC(=O)Nc1ccccc1C)c1ccccc1 > (279) N-(2-methylphenyl)-3-(4-phenyl(1,2,3,4-thiatriazolin-5-ylidene))-3-azapropanam ide > (279) 6 > (279) 4 > (279) 2 > (279) -4.47384834289551 > (279) 3.60936164855957 > (279) 1 > (279) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -1.1900 -0.2300 0.0000 C 0 0 0 0 0 0 -1.1900 -1.1500 0.0000 C 0 0 0 0 0 0 -0.4000 -1.6100 0.0000 N 0 0 0 0 0 0 0.4000 -1.1500 0.0000 C 0 0 0 0 0 0 0.4000 -0.2300 0.0000 N 0 0 0 0 0 0 1.1900 -1.6100 0.0000 C 0 0 0 0 0 0 1.1900 -2.5300 0.0000 N 0 0 0 0 0 0 2.7900 -2.5300 0.0000 N 0 0 0 0 0 0 2.7900 -1.6100 0.0000 C 0 0 0 0 0 0 1.9900 -1.1500 0.0000 N 0 0 0 0 0 0 1.9900 -0.2300 0.0000 C 0 0 0 0 0 0 2.7900 0.2300 0.0000 C 0 0 0 0 0 0 1.9900 1.6100 0.0000 C 0 0 0 0 0 0 1.1900 1.1500 0.0000 C 0 0 0 0 0 0 1.1900 0.2300 0.0000 O 0 0 0 0 0 0 0.4000 1.6100 0.0000 N 0 0 0 0 0 0 -0.4000 1.1500 0.0000 O 0 0 0 0 0 0 0.4000 2.5300 0.0000 O 0 0 0 0 0 0 -1.9900 -1.6100 0.0000 C 0 0 0 0 0 0 -2.7900 -1.1500 0.0000 C 0 0 0 0 0 0 -2.7900 -0.2300 0.0000 C 0 0 0 0 0 0 -1.9900 0.2300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 19 20 2 0 20 21 1 0 21 22 2 0 M CHG 2 16 1 17 -1 M END > (280) L148016 > (280) C13H8N6O3 > (280) 296.245147705078 > (280) > (280) 4 > (280) H > (280) 6 > (280) MyriaScreenII > (280) http://myriascreen.com/ > (280) c12c([nH]c(n2)c2nncn2c2ccc(o2)[N+]([O-])=O)cccc1 > (280) 2-(3-benzimidazol-2-yl(1,2,4-triazol-4-yl))-5-nitrofuran > (280) 9 > (280) 4 > (280) 0 > (280) -3.82691526412964 > (280) 2.23835396766663 > (280) 3 > (280) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 1.3200 0.2300 0.0000 C 0 0 0 0 0 0 0.4400 -0.2400 0.0000 C 0 0 0 0 0 0 0.4400 -1.2000 0.0000 O 0 0 0 0 0 0 -0.4300 0.2600 0.0000 N 0 0 0 0 0 0 -1.3200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.3200 -1.2400 0.0000 C 0 0 0 0 0 0 -0.4500 -1.7400 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7400 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2400 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2200 0.0000 C 0 0 0 0 0 0 -2.1700 0.2600 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -3.9100 -1.7700 0.0000 Br 0 0 0 0 0 0 1.3200 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 3.0400 1.2500 0.0000 C 0 0 0 0 0 0 3.0400 0.2300 0.0000 C 0 0 0 0 0 0 2.1600 -0.2400 0.0000 C 0 0 0 0 0 0 3.8900 -0.2900 0.0000 F 0 0 0 0 0 0 3.9100 1.7700 0.0000 F 0 0 0 0 0 0 0.4400 1.7700 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 18 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 11 2 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 1 0 14 15 1 0 14 21 1 0 15 16 2 0 16 17 1 0 16 20 1 0 17 18 2 0 17 19 1 0 M END > (281) ST006075 > (281) C15H11BrClF2NO > (281) 374.611999511719 > (281) > (281) 4 > (281) A > (281) 7 > (281) MyriaScreenII > (281) http://myriascreen.com/ > (281) c1(C(Nc2c(cc(cc2C)Br)C)=O)c(cc(c(c1)F)F)Cl > (281) N-(4-bromo-2,6-dimethylphenyl)(2-chloro-4,5-difluorophenyl)carboxamide > (281) 2 > (281) 4 > (281) 1 > (281) -4.81854724884033 > (281) 5.38981056213379 > (281) 1 > (281) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 1.5000 0.0200 0.0000 C 0 0 0 0 0 0 2.5000 0.0200 0.0000 C 0 0 0 0 0 0 2.9800 0.8700 0.0000 C 0 0 0 0 0 0 2.5000 1.7500 0.0000 C 0 0 0 0 0 0 3.0100 2.5900 0.0000 C 0 0 0 0 0 0 3.9800 2.5900 0.0000 C 0 0 0 0 0 0 4.5100 1.7500 0.0000 C 0 0 0 0 0 0 3.9900 0.8700 0.0000 C 0 0 0 0 0 0 3.0100 -0.8600 0.0000 C 0 0 0 0 0 0 2.5000 -1.7100 0.0000 C 0 0 0 0 0 0 3.0100 -2.5900 0.0000 C 0 0 0 0 0 0 3.9900 -2.5900 0.0000 C 0 0 0 0 0 0 4.5100 -1.7100 0.0000 C 0 0 0 0 0 0 3.9900 -0.8600 0.0000 C 0 0 0 0 0 0 1.0000 -0.8200 0.0000 N 0 0 0 0 0 0 0.0000 -0.8200 0.0000 C 0 0 0 0 0 0 -0.5000 -1.7100 0.0000 C 0 0 0 0 0 0 -1.5000 -1.7100 0.0000 C 0 0 0 0 0 0 -2.0000 -0.8200 0.0000 C 0 0 0 0 0 0 -2.9900 -0.8200 0.0000 C 0 0 0 0 0 0 -3.4900 -1.7100 0.0000 C 0 0 0 0 0 0 -2.9900 -2.5500 0.0000 C 0 0 0 0 0 0 -1.9800 -2.5500 0.0000 C 0 0 0 0 0 0 -4.5100 -1.7100 0.0000 Cl 0 0 0 0 0 0 0.9700 0.9000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 25 2 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (282) ST006086 > (282) C22H20ClNO > (282) 349.859649658203 > (282) > (282) 4 > (282) B > (282) 7 > (282) MyriaScreenII > (282) http://myriascreen.com/ > (282) C(C(c1ccccc1)c1ccccc1)(=O)NCCc1ccc(cc1)Cl > (282) N-[2-(4-chlorophenyl)ethyl]-2,2-diphenylacetamide > (282) 2 > (282) 3 > (282) 3 > (282) -5.84580755233765 > (282) 7.42083501815796 > (282) 1 > (282) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.0100 1.7300 0.0000 C 0 0 0 0 0 0 0.8400 1.2300 0.0000 C 0 0 0 0 0 0 1.7200 1.7300 0.0000 O 0 0 0 0 0 0 0.8400 0.2100 0.0000 N 0 0 0 0 0 0 1.7200 -0.2800 0.0000 C 0 0 0 0 0 0 1.7200 -1.2700 0.0000 C 0 0 0 0 0 0 0.8400 -1.7700 0.0000 C 0 0 0 0 0 0 0.8400 -2.7600 0.0000 C 0 0 0 0 0 0 -0.0100 -3.2600 0.0000 C 0 0 0 0 0 0 -0.8700 -2.7600 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7700 0.0000 C 0 0 0 0 0 0 -0.0100 -1.2700 0.0000 C 0 0 0 0 0 0 1.7200 -3.2600 0.0000 C 0 0 0 0 0 0 2.6000 -2.7600 0.0000 C 0 0 0 0 0 0 2.6000 -1.7700 0.0000 C 0 0 0 0 0 0 -0.0100 2.7200 0.0000 C 0 0 0 0 0 0 -0.8700 3.2200 0.0000 C 0 0 0 0 0 0 -1.7200 2.7200 0.0000 C 0 0 0 0 0 0 -1.7200 1.7300 0.0000 C 0 0 0 0 0 0 -0.8700 1.2300 0.0000 C 0 0 0 0 0 0 -2.6000 3.2600 0.0000 Cl 0 0 0 0 0 0 0.8700 3.2600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 20 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 15 2 0 7 8 2 0 7 12 1 0 8 9 1 0 8 13 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 14 15 1 0 16 17 1 0 16 22 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (283) ST006098 > (283) C18H13Cl2NO > (283) 330.212768554688 > (283) > (283) 4 > (283) C > (283) 7 > (283) MyriaScreenII > (283) http://myriascreen.com/ > (283) c1(C(NCc2c3c(cccc3)ccc2)=O)c(cc(cc1)Cl)Cl > (283) (2,4-dichlorophenyl)-N-(naphthylmethyl)carboxamide > (283) 2 > (283) 4 > (283) 3 > (283) -5.21454763412476 > (283) 5.92813730239868 > (283) 1 > (283) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.7500 0.8700 0.0000 C 0 0 0 0 0 0 1.7700 0.8700 0.0000 C 0 0 0 0 0 0 2.2800 0.0000 0.0000 C 0 0 0 0 0 0 1.7700 -0.8900 0.0000 C 0 0 0 0 0 0 2.2800 -1.7200 0.0000 C 0 0 0 0 0 0 1.7700 -2.5900 0.0000 C 0 0 0 0 0 0 0.7700 -2.5900 0.0000 C 0 0 0 0 0 0 0.2700 -1.7400 0.0000 C 0 0 0 0 0 0 0.7700 -0.8900 0.0000 C 0 0 0 0 0 0 3.2800 -1.7200 0.0000 C 0 0 0 0 0 0 3.7800 -0.8600 0.0000 C 0 0 0 0 0 0 3.2800 0.0000 0.0000 C 0 0 0 0 0 0 0.2500 0.0000 0.0000 O 0 0 0 0 0 0 0.2500 1.7200 0.0000 N 0 0 0 0 0 0 -0.7500 1.7200 0.0000 C 0 0 0 0 0 0 -1.2500 2.5900 0.0000 C 0 0 0 0 0 0 -2.2700 2.5900 0.0000 C 0 0 0 0 0 0 -2.7700 1.7200 0.0000 C 0 0 0 0 0 0 -2.2700 0.8700 0.0000 C 0 0 0 0 0 0 -1.2600 0.8700 0.0000 N 0 0 0 0 0 0 -3.7800 1.7200 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 1 0 3 4 2 0 3 12 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (284) ST006110 > (284) C17H13BrN2O > (284) 341.207092285156 > (284) > (284) 4 > (284) D > (284) 7 > (284) MyriaScreenII > (284) http://myriascreen.com/ > (284) C(Nc1ncc(cc1)Br)(Cc1c2c(cccc2)ccc1)=O > (284) N-(5-bromo(2-pyridyl))-2-naphthylacetamide > (284) 3 > (284) 4 > (284) 2 > (284) -4.55588054656982 > (284) 3.94490075111389 > (284) 1 > (284) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 34 0 0 0 0 0 0 0 0999 V2000 -0.7600 3.0100 0.0000 C 0 0 0 0 0 0 -0.2700 2.1600 0.0000 C 0 0 0 0 0 0 0.7600 2.1600 0.0000 C 0 0 0 0 0 0 1.2800 1.2800 0.0000 C 0 0 0 0 0 0 2.2600 1.2800 0.0000 C 0 0 0 0 0 0 2.7600 2.1200 0.0000 O 0 0 0 0 0 0 2.7600 0.3900 0.0000 N 0 0 0 0 0 0 3.7900 0.3900 0.0000 C 0 0 0 0 0 0 4.2800 -0.4300 0.0000 C 0 0 0 0 0 0 3.7900 -1.2800 0.0000 C 0 0 0 0 0 0 4.2800 -2.1600 0.0000 C 0 0 0 0 0 0 5.2800 -2.1600 0.0000 C 0 0 0 0 0 0 5.7900 -1.2800 0.0000 C 0 0 0 0 0 0 5.2800 -0.4300 0.0000 C 0 0 0 0 0 0 5.7900 -3.0100 0.0000 C 0 0 0 0 0 0 6.7900 -3.0100 0.0000 C 0 0 0 0 0 0 5.2800 -3.8900 0.0000 C 0 0 0 0 0 0 0.7600 0.4400 0.0000 C 0 0 0 0 0 0 -0.2700 0.4400 0.0000 C 0 0 0 0 0 0 -0.7600 1.2800 0.0000 C 0 0 0 0 0 0 -0.2700 3.8900 0.0000 O 0 0 0 0 0 0 -1.7700 3.0100 0.0000 N 0 0 0 0 0 0 -2.2700 2.1600 0.0000 C 0 0 0 0 0 0 -3.2700 2.1600 0.0000 C 0 0 0 0 0 0 -3.7700 3.0500 0.0000 C 0 0 0 0 0 0 -4.7700 3.0500 0.0000 C 0 0 0 0 0 0 -5.2800 2.1600 0.0000 C 0 0 0 0 0 0 -4.7700 1.3300 0.0000 C 0 0 0 0 0 0 -3.7700 1.3300 0.0000 C 0 0 0 0 0 0 -6.2800 2.1600 0.0000 C 0 0 0 0 0 0 -6.7900 3.0500 0.0000 C 0 0 0 0 0 0 -6.7900 1.3300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 21 2 0 1 22 1 0 2 3 1 0 2 20 2 0 3 4 2 0 4 5 1 0 4 18 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 15 17 1 0 18 19 2 0 19 20 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 29 2 0 25 26 2 0 26 27 1 0 27 28 2 0 27 30 1 0 28 29 1 0 30 31 1 0 30 32 1 0 M END > (285) ST006113 > (285) C28H32N2O2 > (285) 428.574371337891 > (285) > (285) 4 > (285) E > (285) 7 > (285) MyriaScreenII > (285) http://myriascreen.com/ > (285) C(c1cc(C(NCc2ccc(cc2)C(C)C)=O)ccc1)(NCc1ccc(cc1)C(C)C)=O > (285) N-{[4-(methylethyl)phenyl]methyl}[3-(N-{[4-(methylethyl)phenyl]methyl}carbamoy l)phenyl]carboxamide > (285) 4 > (285) 3 > (285) 4 > (285) -6.36813592910767 > (285) 7.73029565811157 > (285) 2 > (285) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.0100 0.9700 0.0000 C 0 0 0 0 0 0 0.8500 0.4800 0.0000 C 0 0 0 0 0 0 1.7300 0.9700 0.0000 C 0 0 0 0 0 0 2.6000 0.4800 0.0000 C 0 0 0 0 0 0 2.6000 -0.5300 0.0000 C 0 0 0 0 0 0 1.7100 -1.0400 0.0000 C 0 0 0 0 0 0 0.8500 -0.5300 0.0000 C 0 0 0 0 0 0 1.7000 -2.0100 0.0000 O 0 0 0 0 0 0 0.8100 -2.4900 0.0000 C 0 0 0 0 0 0 3.4800 -1.0100 0.0000 O 0 0 0 0 0 0 3.4900 -2.0100 0.0000 C 0 0 0 0 0 0 3.4800 0.9600 0.0000 O 0 0 0 0 0 0 4.3400 0.4700 0.0000 C 0 0 0 0 0 0 0.0100 1.9700 0.0000 O 0 0 0 0 0 0 -0.8800 0.4800 0.0000 N 0 0 0 0 0 0 -1.7500 0.9800 0.0000 C 0 0 0 0 0 0 -1.7500 1.9900 0.0000 C 0 0 0 0 0 0 -2.6100 2.4900 0.0000 C 0 0 0 0 0 0 -3.4700 1.9900 0.0000 C 0 0 0 0 0 0 -3.4700 0.9800 0.0000 C 0 0 0 0 0 0 -2.6300 0.4800 0.0000 N 0 0 0 0 0 0 -4.3400 2.4900 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 15 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 4 12 1 0 5 6 2 0 5 10 1 0 6 7 1 0 6 8 1 0 8 9 1 0 10 11 1 0 12 13 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 M END > (286) ST006133 > (286) C15H15ClN2O4 > (286) 322.747894287109 > (286) > (286) 4 > (286) F > (286) 7 > (286) MyriaScreenII > (286) http://myriascreen.com/ > (286) C(Nc1ncc(cc1)Cl)(c1cc(OC)c(c(c1)OC)OC)=O > (286) N-(5-chloro(2-pyridyl))(3,4,5-trimethoxyphenyl)carboxamide > (286) 6 > (286) 4 > (286) 2 > (286) -3.85358333587646 > (286) 1.95590531826019 > (286) 4 > (286) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.8700 -0.2400 0.0000 C 0 0 0 0 0 0 -0.0200 0.2500 0.0000 N 0 0 0 0 0 0 -0.8700 -0.2400 0.0000 C 0 0 0 0 0 0 -1.7400 0.2500 0.0000 C 0 0 0 0 0 0 -2.6200 -0.2400 0.0000 O 0 0 0 0 0 0 -3.4900 0.2500 0.0000 C 0 0 0 0 0 0 -4.3700 -0.2400 0.0000 C 0 0 0 0 0 0 -5.2400 0.2500 0.0000 C 0 0 0 0 0 0 -5.2400 1.2400 0.0000 C 0 0 0 0 0 0 -4.3700 1.7400 0.0000 C 0 0 0 0 0 0 -3.4900 1.2400 0.0000 C 0 0 0 0 0 0 -4.3700 -1.2400 0.0000 Cl 0 0 0 0 0 0 0.8700 -1.2400 0.0000 O 0 0 0 0 0 0 1.7100 0.2500 0.0000 N 0 0 0 0 0 0 2.5900 -0.2400 0.0000 C 0 0 0 0 0 0 2.5900 -1.2200 0.0000 C 0 0 0 0 0 0 3.4700 -1.7400 0.0000 C 0 0 0 0 0 0 4.3300 -1.2400 0.0000 C 0 0 0 0 0 0 4.3300 -0.2400 0.0000 C 0 0 0 0 0 0 3.4700 0.2500 0.0000 C 0 0 0 0 0 0 5.2400 -1.7400 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (287) ST006148 > (287) C15H14BrClN2O2 > (287) 369.645141601563 > (287) > (287) 4 > (287) G > (287) 7 > (287) MyriaScreenII > (287) http://myriascreen.com/ > (287) C(Nc1ccc(cc1)Br)(=O)NCCOc1c(Cl)cccc1 > (287) [(4-bromophenyl)amino]-N-[2-(2-chlorophenoxy)ethyl]carboxamide > (287) 4 > (287) 4 > (287) 4 > (287) -4.82108116149902 > (287) 5.307044506073 > (287) 2 > (287) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 0.0400 0.0500 0.0000 C 0 0 0 0 0 0 0.9900 0.3100 0.0000 C 0 0 0 0 0 0 1.3300 1.2600 0.0000 O 0 0 0 0 0 0 1.5300 -0.5100 0.0000 N 0 0 0 0 0 0 2.5500 -0.5100 0.0000 C 0 0 0 0 0 0 3.0400 0.3700 0.0000 C 0 0 0 0 0 0 4.0600 0.3700 0.0000 C 0 0 0 0 0 0 4.5500 -0.5100 0.0000 C 0 0 0 0 0 0 4.0400 -1.3700 0.0000 C 0 0 0 0 0 0 3.0400 -1.3700 0.0000 C 0 0 0 0 0 0 0.9100 -1.2800 0.0000 N 0 0 0 0 0 0 -0.0100 -0.9300 0.0000 C 0 0 0 0 0 0 -0.8600 -1.4800 0.0000 C 0 0 0 0 0 0 1.1900 -2.2400 0.0000 C 0 0 0 0 0 0 -0.7500 0.6700 0.0000 N 0 0 0 0 0 0 -1.6700 0.2800 0.0000 C 0 0 0 0 0 0 -2.4300 0.8800 0.0000 C 0 0 0 0 0 0 -3.3600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4900 -0.4800 0.0000 C 0 0 0 0 0 0 -2.6800 -1.1000 0.0000 C 0 0 0 0 0 0 -2.8200 -2.1000 0.0000 C 0 0 0 0 0 0 -3.7400 -2.4900 0.0000 C 0 0 0 0 0 0 -4.5500 -1.8700 0.0000 C 0 0 0 0 0 0 -4.4200 -0.8700 0.0000 C 0 0 0 0 0 0 -4.1600 1.1000 0.0000 C 0 0 0 0 0 0 -4.0300 2.1100 0.0000 C 0 0 0 0 0 0 -3.1000 2.4900 0.0000 C 0 0 0 0 0 0 -2.3100 1.8900 0.0000 C 0 0 0 0 0 0 -1.8200 -0.6900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 15 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 11 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 14 1 0 12 13 1 0 15 16 1 0 16 17 1 0 16 29 2 0 17 18 1 0 17 28 2 0 18 19 1 0 18 25 2 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 25 26 1 0 26 27 2 0 27 28 1 0 M END > (288) ST006173 > (288) C24H21N3O2 > (288) 383.449768066406 > (288) > (288) 4 > (288) H > (288) 7 > (288) MyriaScreenII > (288) http://myriascreen.com/ > (288) c1(c(n(c2ccccc2)n(c1C)C)=O)NC(c1c(c2ccccc2)cccc1)=O > (288) N-(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))(2-phenylphenyl)carboxamide > (288) 5 > (288) 4 > (288) 1 > (288) -5.35258340835571 > (288) 5.08662986755371 > (288) 2 > (288) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 2.5100 -1.2700 0.0000 C 0 0 0 0 0 0 3.5100 -1.2700 0.0000 O 0 0 0 0 0 0 4.0000 -2.1700 0.0000 C 0 0 0 0 0 0 2.0000 -2.1700 0.0000 O 0 0 0 0 0 0 2.0000 -0.4200 0.0000 N 0 0 0 0 0 0 0.9900 -0.4200 0.0000 C 0 0 0 0 0 0 0.5000 0.4200 0.0000 C 0 0 0 0 0 0 -0.5100 0.4200 0.0000 C 0 0 0 0 0 0 -0.9900 -0.4200 0.0000 C 0 0 0 0 0 0 -2.0100 -0.4200 0.0000 C 0 0 0 0 0 0 -2.5000 0.4200 0.0000 C 0 0 0 0 0 0 -3.5100 0.4200 0.0000 C 0 0 0 0 0 0 -4.0000 1.3200 0.0000 C 0 0 0 0 0 0 -3.5100 2.1700 0.0000 N 0 0 0 0 0 0 -2.5000 2.1700 0.0000 C 0 0 0 0 0 0 -2.0100 1.3200 0.0000 C 0 0 0 0 0 0 -0.5100 -1.2700 0.0000 C 0 0 0 0 0 0 0.5000 -1.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 4 2 0 1 5 1 0 2 3 1 0 5 6 1 0 6 7 1 0 6 18 2 0 7 8 2 0 8 9 1 0 9 10 1 0 9 17 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 M END > (289) ST006177 > (289) C14H14N2O2 > (289) 242.277435302734 > (289) > (289) 4 > (289) A > (289) 8 > (289) MyriaScreenII > (289) http://myriascreen.com/ > (289) C(Nc1ccc(cc1)Cc1ccncc1)(=O)OC > (289) methoxy-N-[4-(4-pyridylmethyl)phenyl]carboxamide > (289) 4 > (289) 4 > (289) 1 > (289) -3.81784129142761 > (289) 2.44828152656555 > (289) 2 > (289) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.7400 -1.1200 0.0000 C 0 0 0 0 0 0 -2.0200 -0.1700 0.0000 C 0 0 0 0 0 0 -3.0200 -0.1700 0.0000 C 0 0 0 0 0 0 -3.3400 -1.1200 0.0000 C 0 0 0 0 0 0 -4.3000 -1.3100 0.0000 C 0 0 0 0 0 0 -4.9600 -0.5700 0.0000 C 0 0 0 0 0 0 -4.6500 0.3700 0.0000 C 0 0 0 0 0 0 -3.6700 0.5800 0.0000 C 0 0 0 0 0 0 -2.5300 -1.6900 0.0000 O 0 0 0 0 0 0 -0.7800 -1.4000 0.0000 C 0 0 0 0 0 0 -0.5600 -2.3800 0.0000 O 0 0 0 0 0 0 -0.0100 -0.7600 0.0000 N 0 0 0 0 0 0 0.9100 -1.1200 0.0000 C 0 0 0 0 0 0 1.6700 -0.5100 0.0000 C 0 0 0 0 0 0 1.5100 0.4900 0.0000 C 0 0 0 0 0 0 2.2700 1.1400 0.0000 C 0 0 0 0 0 0 3.2500 0.7400 0.0000 C 0 0 0 0 0 0 3.3900 -0.2100 0.0000 C 0 0 0 0 0 0 2.6100 -0.8800 0.0000 C 0 0 0 0 0 0 4.0200 1.4100 0.0000 C 0 0 0 0 0 0 3.8800 2.3800 0.0000 C 0 0 0 0 0 0 4.9600 1.0100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 9 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 20 22 1 0 M END > (290) ST006181 > (290) C19H19NO2 > (290) 293.365386962891 > (290) > (290) 4 > (290) B > (290) 8 > (290) MyriaScreenII > (290) http://myriascreen.com/ > (290) c1(oc2ccccc2c1)C(NCc1ccc(cc1)C(C)C)=O > (290) benzo[d]furan-2-yl-N-{[4-(methylethyl)phenyl]methyl}carboxamide > (290) 3 > (290) 4 > (290) 2 > (290) -5.0103063583374 > (290) 5.41522979736328 > (290) 2 > (290) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.2000 -0.0900 0.0000 C 0 0 0 0 0 0 2.1700 0.1200 0.0000 C 0 0 0 0 0 0 2.4500 1.0900 0.0000 C 0 0 0 0 0 0 3.4200 1.3300 0.0000 C 0 0 0 0 0 0 3.7000 2.2900 0.0000 C 0 0 0 0 0 0 4.6600 2.5200 0.0000 C 0 0 0 0 0 0 5.3500 1.8200 0.0000 C 0 0 0 0 0 0 5.0700 0.8600 0.0000 C 0 0 0 0 0 0 4.1000 0.6200 0.0000 C 0 0 0 0 0 0 0.5200 0.6200 0.0000 O 0 0 0 0 0 0 0.9300 -1.0700 0.0000 N 0 0 0 0 0 0 -0.0500 -1.3000 0.0000 C 0 0 0 0 0 0 -0.3000 -2.2500 0.0000 C 0 0 0 0 0 0 -1.2700 -2.5200 0.0000 C 0 0 0 0 0 0 -1.9800 -1.8200 0.0000 C 0 0 0 0 0 0 -2.9700 -2.0900 0.0000 C 0 0 0 0 0 0 -3.6800 -1.3400 0.0000 C 0 0 0 0 0 0 -3.4000 -0.3800 0.0000 C 0 0 0 0 0 0 -4.1100 0.3200 0.0000 C 0 0 0 0 0 0 -5.0800 0.0600 0.0000 N 0 0 0 0 0 0 -5.3500 -0.9100 0.0000 C 0 0 0 0 0 0 -4.6500 -1.6100 0.0000 C 0 0 0 0 0 0 -1.7000 -0.8600 0.0000 C 0 0 0 0 0 0 -0.7300 -0.5900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 1 0 12 13 1 0 12 24 2 0 13 14 2 0 14 15 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 1 0 M END > (291) ST006185 > (291) C21H20N2O > (291) 316.402679443359 > (291) > (291) 4 > (291) C > (291) 8 > (291) MyriaScreenII > (291) http://myriascreen.com/ > (291) C(Nc1ccc(Cc2ccncc2)cc1)(=O)CCc1ccccc1 > (291) 3-phenyl-N-[4-(4-pyridylmethyl)phenyl]propanamide > (291) 3 > (291) 4 > (291) 2 > (291) -4.88897132873535 > (291) 4.60628080368042 > (291) 1 > (291) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.4100 -1.2500 0.0000 C 0 0 0 0 0 0 0.4100 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4400 0.2600 0.0000 C 0 0 0 0 0 0 -0.4400 1.2600 0.0000 C 0 0 0 0 0 0 0.4100 1.7700 0.0000 C 0 0 0 0 0 0 1.2800 1.2600 0.0000 C 0 0 0 0 0 0 1.2800 0.2600 0.0000 C 0 0 0 0 0 0 -1.3200 -0.2200 0.0000 S 0 0 0 0 0 0 -2.1900 0.2700 0.0000 C 0 0 0 0 0 0 -3.0400 -0.2200 0.0000 C 0 0 0 0 0 0 -3.9100 0.2500 0.0000 C 0 0 0 0 0 0 -4.7800 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7800 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.7200 0.0000 C 0 0 0 0 0 0 -3.0400 -1.2300 0.0000 C 0 0 0 0 0 0 -0.4400 -1.7200 0.0000 O 0 0 0 0 0 0 1.2800 -1.7700 0.0000 N 0 0 0 0 0 0 1.2700 -2.7800 0.0000 C 0 0 0 0 0 0 0.3700 -3.2700 0.0000 C 0 0 0 0 0 0 0.3700 -4.2700 0.0000 C 0 0 0 0 0 0 1.2100 -4.8100 0.0000 C 0 0 0 0 0 0 2.1000 -4.3200 0.0000 C 0 0 0 0 0 0 2.1200 -3.3100 0.0000 N 0 0 0 0 0 0 1.2000 -5.7900 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 17 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 M END > (292) ST006192 > (292) C19H15BrN2OS > (292) 399.310974121094 > (292) > (292) 4 > (292) D > (292) 8 > (292) MyriaScreenII > (292) http://myriascreen.com/ > (292) C(c1c(SCc2ccccc2)cccc1)(Nc1ncc(cc1)Br)=O > (292) N-(5-bromo(2-pyridyl))[2-(phenylmethylthio)phenyl]carboxamide > (292) 3 > (292) 4 > (292) 3 > (292) -5.23036670684814 > (292) 5.47298431396484 > (292) 1 > (292) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 3.5500 -2.5700 0.0000 C 0 0 0 0 0 0 4.3300 -1.9700 0.0000 C 0 0 0 0 0 0 4.1800 -0.9500 0.0000 C 0 0 0 0 0 0 4.9500 -0.3400 0.0000 C 0 0 0 0 0 0 4.7700 0.6100 0.0000 O 0 0 0 0 0 0 3.8500 0.9600 0.0000 C 0 0 0 0 0 0 3.6900 1.9600 0.0000 C 0 0 0 0 0 0 2.7600 2.3500 0.0000 C 0 0 0 0 0 0 1.9300 1.6600 0.0000 C 0 0 0 0 0 0 2.1100 0.6700 0.0000 C 0 0 0 0 0 0 3.0400 0.3500 0.0000 C 0 0 0 0 0 0 1.0200 2.0700 0.0000 N 0 0 0 0 0 0 0.2300 1.4400 0.0000 C 0 0 0 0 0 0 -0.5900 1.8600 0.0000 C 0 0 0 0 0 0 -1.4400 1.2500 0.0000 S 0 0 0 0 0 0 -2.3500 1.6000 0.0000 C 0 0 0 0 0 0 -2.7000 2.5700 0.0000 N 0 0 0 0 0 0 -3.7100 2.5700 0.0000 N 0 0 0 0 0 0 -4.0200 1.6200 0.0000 C 0 0 0 0 0 0 -4.9500 1.3100 0.0000 N 0 0 0 0 0 0 -3.1800 1.0600 0.0000 S 0 0 0 0 0 0 0.3800 0.4500 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 13 14 1 0 13 22 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 M END > (293) ST006267 > (293) C14H18N4O2S2 > (293) 338.454681396484 > (293) > (293) 4 > (293) E > (293) 8 > (293) MyriaScreenII > (293) http://myriascreen.com/ > (293) CCCCOc1ccc(NC(CSc2sc(nn2)N)=O)cc1 > (293) 2-(5-amino(1,3,4-thiadiazol-2-ylthio))-N-(4-butoxyphenyl)acetamide > (293) 6 > (293) 4 > (293) 6 > (293) -4.28174161911011 > (293) 3.53431868553162 > (293) 2 > (293) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 1.8700 1.6300 0.0000 C 0 0 0 0 0 0 1.1100 0.9700 0.0000 C 0 0 0 0 0 0 1.2700 -0.0200 0.0000 C 0 0 0 0 0 0 2.2100 -0.3600 0.0000 C 0 0 0 0 0 0 2.9900 0.2800 0.0000 C 0 0 0 0 0 0 2.8200 1.2800 0.0000 C 0 0 0 0 0 0 3.9200 -0.0600 0.0000 N 0 0 0 0 0 0 4.1700 -1.0400 0.0000 O 0 0 0 0 0 0 4.7300 0.5000 0.0000 O 0 0 0 0 0 0 0.5200 -0.6600 0.0000 C 0 0 0 0 0 0 -0.4400 -0.3200 0.0000 C 0 0 0 0 0 0 -1.1800 -0.9800 0.0000 S 0 0 0 0 0 0 -2.1400 -0.6400 0.0000 C 0 0 0 0 0 0 -2.4200 0.3100 0.0000 N 0 0 0 0 0 0 -3.4100 0.3100 0.0000 N 0 0 0 0 0 0 -3.7600 -0.6000 0.0000 C 0 0 0 0 0 0 -4.7300 -0.8700 0.0000 N 0 0 0 0 0 0 -2.9600 -1.2100 0.0000 S 0 0 0 0 0 0 0.7000 -1.6300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 2 0 10 11 1 0 10 19 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 M CHG 2 7 1 8 -1 M END > (294) ST006268 > (294) C10H8N4O3S2 > (294) 296.330688476563 > (294) > (294) 4 > (294) F > (294) 8 > (294) MyriaScreenII > (294) http://myriascreen.com/ > (294) c1cc([N+]([O-])=O)cc(C(CSc2sc(nn2)N)=O)c1 > (294) 2-(5-amino(1,3,4-thiadiazol-2-ylthio))-1-(3-nitrophenyl)ethan-1-one > (294) 7 > (294) 4 > (294) 4 > (294) -3.32623434066772 > (294) 1.07193684577942 > (294) 3 > (294) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 4.2400 2.6900 0.0000 C 0 0 0 0 0 0 4.5400 1.7600 0.0000 C 0 0 0 0 0 0 3.9000 0.9900 0.0000 C 0 0 0 0 0 0 2.8900 1.1600 0.0000 C 0 0 0 0 0 0 2.5500 2.1100 0.0000 C 0 0 0 0 0 0 3.2300 2.8700 0.0000 C 0 0 0 0 0 0 2.2600 0.4000 0.0000 O 0 0 0 0 0 0 1.2500 0.5700 0.0000 C 0 0 0 0 0 0 0.6200 -0.1800 0.0000 C 0 0 0 0 0 0 -0.3300 -0.0300 0.0000 C 0 0 0 0 0 0 -0.6800 0.9100 0.0000 C 0 0 0 0 0 0 -0.0600 1.6700 0.0000 C 0 0 0 0 0 0 0.9200 1.5100 0.0000 C 0 0 0 0 0 0 0.9500 -1.1900 0.0000 N 0 0 0 0 0 0 0.3000 -1.9200 0.0000 C 0 0 0 0 0 0 -0.6700 -1.7400 0.0000 C 0 0 0 0 0 0 -0.9900 -0.7800 0.0000 S 0 0 0 0 0 0 -1.9500 -0.5700 0.0000 C 0 0 0 0 0 0 -2.2700 0.3700 0.0000 N 0 0 0 0 0 0 -3.2800 0.3700 0.0000 N 0 0 0 0 0 0 -3.5600 -0.5600 0.0000 C 0 0 0 0 0 0 -4.5400 -0.8800 0.0000 N 0 0 0 0 0 0 -2.7700 -1.1600 0.0000 S 0 0 0 0 0 0 0.6100 -2.8700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 15 24 2 0 16 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 M END > (295) ST006277 > (295) C16H14N4O2S2 > (295) 358.444915771484 > (295) > (295) 4 > (295) G > (295) 8 > (295) MyriaScreenII > (295) http://myriascreen.com/ > (295) c1ccc(Oc2c(NC(CSc3sc(nn3)N)=O)cccc2)cc1 > (295) 2-(5-amino(1,3,4-thiadiazol-2-ylthio))-N-(2-phenoxyphenyl)acetamide > (295) 6 > (295) 4 > (295) 4 > (295) -4.41872501373291 > (295) 3.68520712852478 > (295) 2 > (295) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 4.3300 1.7400 0.0000 C 0 0 0 0 0 0 4.3300 0.7600 0.0000 C 0 0 0 0 0 0 3.4600 0.2600 0.0000 C 0 0 0 0 0 0 2.5900 0.7700 0.0000 C 0 0 0 0 0 0 2.5900 1.7500 0.0000 C 0 0 0 0 0 0 3.4600 2.2400 0.0000 C 0 0 0 0 0 0 1.7300 0.2600 0.0000 O 0 0 0 0 0 0 0.8700 0.7700 0.0000 C 0 0 0 0 0 0 0.0000 0.2600 0.0000 C 0 0 0 0 0 0 -0.8700 0.7700 0.0000 N 0 0 0 0 0 0 -1.7300 0.2600 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7400 0.0000 C 0 0 0 0 0 0 -2.6100 -1.2400 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7400 0.0000 C 0 0 0 0 0 0 -3.4600 0.2600 0.0000 C 0 0 0 0 0 0 -2.6100 0.7700 0.0000 C 0 0 0 0 0 0 -4.3300 0.7700 0.0000 Cl 0 0 0 0 0 0 -0.8700 -1.2400 0.0000 N 0 0 0 0 0 0 0.0000 -0.7400 0.0000 O 0 0 0 0 0 0 -0.8700 -2.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 18 19 2 0 18 20 1 0 M CHG 2 18 1 20 -1 M END > (296) ST006480 > (296) C14H13ClN2O3 > (296) 292.721588134766 > (296) > (296) 4 > (296) H > (296) 8 > (296) MyriaScreenII > (296) http://myriascreen.com/ > (296) c1ccc(OCCNc2c([N+]([O-])=O)ccc(Cl)c2)cc1 > (296) (5-chloro-2-nitrophenyl)(2-phenoxyethyl)amine > (296) 5 > (296) 4 > (296) 3 > (296) -4.51905345916748 > (296) 4.53961706161499 > (296) 3 > (296) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -4.7600 1.7500 0.0000 C 0 0 0 0 0 0 -4.7600 0.7500 0.0000 C 0 0 0 0 0 0 -3.8900 0.2500 0.0000 C 0 0 0 0 0 0 -3.0400 0.7500 0.0000 N 0 0 0 0 0 0 -2.1800 0.2500 0.0000 C 0 0 0 0 0 0 -1.3100 0.7600 0.0000 C 0 0 0 0 0 0 -0.4400 0.2500 0.0000 C 0 0 0 0 0 0 -0.4400 -0.7700 0.0000 C 0 0 0 0 0 0 -1.3100 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1800 -0.7700 0.0000 C 0 0 0 0 0 0 0.4200 -1.2500 0.0000 N 0 0 0 0 0 0 1.2900 -0.7700 0.0000 O 0 0 0 0 0 0 0.4200 -2.2500 0.0000 O 0 0 0 0 0 0 0.4200 0.7500 0.0000 N 0 0 0 0 0 0 1.2900 0.2500 0.0000 C 0 0 0 0 0 0 2.1600 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 3.8900 -1.2500 0.0000 C 0 0 0 0 0 0 4.7600 -0.7500 0.0000 C 0 0 0 0 0 0 4.7600 0.2500 0.0000 C 0 0 0 0 0 0 3.8900 0.7500 0.0000 C 0 0 0 0 0 0 2.1600 1.7500 0.0000 O 0 0 0 0 0 0 -3.0400 1.7500 0.0000 C 0 0 0 0 0 0 -3.8900 2.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 25 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 24 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 13 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 23 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 24 25 1 0 M CHG 2 11 1 13 -1 M END > (297) ST006508 > (297) C19H23N3O3 > (297) 341.410034179688 > (297) > (297) 4 > (297) A > (297) 9 > (297) MyriaScreenII > (297) http://myriascreen.com/ > (297) C1CCN(c2ccc([N+]([O-])=O)c(c2)NCC(c2ccccc2)O)CC1 > (297) 2-[(2-nitro-5-piperidylphenyl)amino]-1-phenylethan-1-ol > (297) 6 > (297) 4 > (297) 3 > (297) -4.83463716506958 > (297) 4.50932645797729 > (297) 3 > (297) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.4400 -1.4900 0.0000 C 0 0 0 0 0 0 -0.4300 -0.9900 0.0000 C 0 0 0 0 0 0 -1.3000 -1.4900 0.0000 C 0 0 0 0 0 0 -1.3000 -2.4900 0.0000 C 0 0 0 0 0 0 -2.1700 -3.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -2.9900 0.0000 O 0 0 0 0 0 0 0.4400 -2.4900 0.0000 C 0 0 0 0 0 0 1.3000 -3.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.9900 0.0000 C 0 0 0 0 0 0 -3.0400 -0.5000 0.0000 N 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 0.4400 0.5000 0.0000 C 0 0 0 0 0 0 0.4400 1.5100 0.0000 C 0 0 0 0 0 0 -0.4300 2.0100 0.0000 C 0 0 0 0 0 0 -1.2900 1.5100 0.0000 C 0 0 0 0 0 0 -1.2900 0.5000 0.0000 C 0 0 0 0 0 0 -0.4400 3.0000 0.0000 Cl 0 0 0 0 0 0 1.3000 -0.9900 0.0000 C 0 0 0 0 0 0 2.1700 -1.4900 0.0000 O 0 0 0 0 0 0 2.1700 -2.4900 0.0000 C 0 0 0 0 0 0 3.0300 -2.9900 0.0000 C 0 0 0 0 0 0 1.3000 0.0100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 18 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 3 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 1 0 M END > (298) ST006544 > (298) C16H15ClN2O3 > (298) 318.759490966797 > (298) > (298) 4 > (298) B > (298) 9 > (298) MyriaScreenII > (298) http://myriascreen.com/ > (298) C=1(C(C(C#N)=C(OC1C)N)c1ccc(cc1)Cl)C(=O)OCC > (298) ethyl 6-amino-4-(4-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate > (298) 5 > (298) 4 > (298) 3 > (298) -4.22012710571289 > (298) 3.19459342956543 > (298) 3 > (298) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 0.4300 -2.2900 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7900 0.0000 C 0 0 0 0 0 0 -1.2900 -2.2900 0.0000 C 0 0 0 0 0 0 -1.2900 -3.2800 0.0000 C 0 0 0 0 0 0 -2.1600 -3.7800 0.0000 C 0 0 0 0 0 0 -3.0300 -3.2800 0.0000 C 0 0 0 0 0 0 -3.0300 -2.2900 0.0000 C 0 0 0 0 0 0 -2.1600 -1.7900 0.0000 C 0 0 0 0 0 0 -2.1600 -0.7900 0.0000 O 0 0 0 0 0 0 -3.2800 -4.2500 0.0000 C 0 0 0 0 0 0 -3.8900 -3.7800 0.0000 C 0 0 0 0 0 0 -0.4300 -3.7800 0.0000 O 0 0 0 0 0 0 0.4300 -3.2800 0.0000 C 0 0 0 0 0 0 1.3000 -3.7900 0.0000 N 0 0 0 0 0 0 -0.4300 -0.7900 0.0000 C 0 0 0 0 0 0 0.4300 -0.2800 0.0000 C 0 0 0 0 0 0 0.4300 0.7300 0.0000 C 0 0 0 0 0 0 -0.4300 1.2200 0.0000 C 0 0 0 0 0 0 -1.2900 0.7300 0.0000 C 0 0 0 0 0 0 -1.2900 -0.2800 0.0000 C 0 0 0 0 0 0 -0.4300 2.2200 0.0000 O 0 0 0 0 0 0 0.4300 2.7200 0.0000 C 0 0 0 0 0 0 1.3000 1.2300 0.0000 C 0 0 0 0 0 0 1.3000 2.2300 0.0000 O 0 0 0 0 0 0 2.1600 2.7400 0.0000 C 0 0 0 0 0 0 3.0200 2.2300 0.0000 C 0 0 0 0 0 0 3.8900 2.7400 0.0000 C 0 0 0 0 0 0 3.8900 3.7300 0.0000 C 0 0 0 0 0 0 3.0200 4.2300 0.0000 C 0 0 0 0 0 0 2.1600 3.7300 0.0000 C 0 0 0 0 0 0 1.2900 4.2500 0.0000 Br 0 0 0 0 0 0 1.3000 -1.7900 0.0000 C 0 0 0 0 0 0 2.1800 -1.2900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 32 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 10 1 0 6 11 1 0 7 8 1 0 8 9 2 0 12 13 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 23 1 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 32 33 3 0 M END > (299) ST006556 > (299) C26H25BrN2O4 > (299) 509.399566650391 > (299) > (299) 4 > (299) C > (299) 9 > (299) MyriaScreenII > (299) http://myriascreen.com/ > (299) C=1(C(C=2C(CC(CC2OC1N)(C)C)=O)c1cc(COc2c(Br)cccc2)c(cc1)OC)C#N > (299) 2-amino-4-{3-[(2-bromophenoxy)methyl]-4-methoxyphenyl}-7,7-dimethyl-5-oxo-4H-6 ,7,8-trihydrochromene-3-carbonitrile > (299) 6 > (299) 3 > (299) 5 > (299) -5.80724430084229 > (299) 5.8824634552002 > (299) 4 > (299) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -0.3400 -1.2600 0.0000 C 0 0 0 0 0 0 -1.2100 -0.7600 0.0000 C 0 0 0 0 0 0 -2.0800 -1.2600 0.0000 C 0 0 0 0 0 0 -2.0800 -2.2700 0.0000 C 0 0 0 0 0 0 -2.9400 -2.7700 0.0000 C 0 0 0 0 0 0 -3.8100 -2.2700 0.0000 C 0 0 0 0 0 0 -4.0700 -3.2300 0.0000 C 0 0 0 0 0 0 -4.6700 -2.7700 0.0000 C 0 0 0 0 0 0 -3.8100 -1.2600 0.0000 C 0 0 0 0 0 0 -2.9400 -0.7600 0.0000 C 0 0 0 0 0 0 -2.9400 0.2400 0.0000 O 0 0 0 0 0 0 -1.2100 -2.7700 0.0000 O 0 0 0 0 0 0 -0.3400 -2.2700 0.0000 C 0 0 0 0 0 0 0.5400 -2.7700 0.0000 N 0 0 0 0 0 0 -1.2100 0.2500 0.0000 C 0 0 0 0 0 0 -1.5200 1.1900 0.0000 C 0 0 0 0 0 0 -0.7100 1.7800 0.0000 C 0 0 0 0 0 0 0.1000 1.1900 0.0000 C 0 0 0 0 0 0 1.0600 1.4600 0.0000 C 0 0 0 0 0 0 1.7700 0.7500 0.0000 C 0 0 0 0 0 0 2.7200 1.0100 0.0000 C 0 0 0 0 0 0 2.9800 1.9800 0.0000 C 0 0 0 0 0 0 2.2800 2.6800 0.0000 C 0 0 0 0 0 0 1.3200 2.4200 0.0000 C 0 0 0 0 0 0 3.9500 2.2700 0.0000 N 0 0 0 0 0 0 4.6700 1.5700 0.0000 O 0 0 0 0 0 0 4.1800 3.2300 0.0000 O 0 0 0 0 0 0 -0.2100 0.2500 0.0000 O 0 0 0 0 0 0 0.5400 -0.7600 0.0000 C 0 0 0 0 0 0 1.4200 -0.2800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 29 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 12 13 1 0 13 14 1 0 15 16 2 0 15 28 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 28 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 2 0 25 27 1 0 29 30 3 0 M CHG 2 25 1 27 -1 M END > (300) ST006562 > (300) C22H19N3O5 > (300) 405.410095214844 > (300) > (300) 4 > (300) D > (300) 9 > (300) MyriaScreenII > (300) http://myriascreen.com/ > (300) C=1(C(C=2C(CC(CC2OC1N)(C)C)=O)c1oc(c2ccc([N+]([O-])=O)cc2)cc1)C#N > (300) 2-amino-7,7-dimethyl-4-[5-(4-nitrophenyl)(2-furyl)]-5-oxo-4H-6,7,8-trihydrochr omene-3-carbonitrile > (300) 8 > (300) 4 > (300) 1 > (300) -4.92931032180786 > (300) 4.16609477996826 > (300) 5 > (300) 2 $$$$ 12131116032D http://www.chemnavigator.com 35 38 0 0 0 0 0 0 0 0999 V2000 2.9600 1.1900 0.0000 C 0 0 0 0 0 0 2.4600 0.3200 0.0000 C 0 0 0 0 0 0 1.4800 0.5300 0.0000 C 0 0 0 0 0 0 0.7500 -0.1500 0.0000 C 0 0 0 0 0 0 1.3800 1.5200 0.0000 N 0 0 0 0 0 0 0.5000 2.0200 0.0000 C 0 0 0 0 0 0 -0.3500 1.5100 0.0000 C 0 0 0 0 0 0 -0.3500 0.5100 0.0000 C 0 0 0 0 0 0 -1.2200 0.0100 0.0000 C 0 0 0 0 0 0 -1.2100 -0.9900 0.0000 C 0 0 0 0 0 0 -0.3500 -1.5000 0.0000 C 0 0 0 0 0 0 -0.3400 -2.5100 0.0000 C 0 0 0 0 0 0 0.5200 -3.0000 0.0000 N 0 0 0 0 0 0 -1.2100 -3.0000 0.0000 O 0 0 0 0 0 0 -2.0800 -2.5100 0.0000 C 0 0 0 0 0 0 -2.0800 -1.5100 0.0000 C 0 0 0 0 0 0 -2.9500 -0.9900 0.0000 C 0 0 0 0 0 0 -3.8200 -1.5100 0.0000 C 0 0 0 0 0 0 -3.8200 -2.5100 0.0000 C 0 0 0 0 0 0 -4.7900 -2.2400 0.0000 C 0 0 0 0 0 0 -3.8200 -3.5100 0.0000 C 0 0 0 0 0 0 -2.9500 -3.0000 0.0000 C 0 0 0 0 0 0 -2.9500 0.0100 0.0000 O 0 0 0 0 0 0 0.5200 -0.9900 0.0000 C 0 0 0 0 0 0 0.7800 -0.8300 0.0000 N 0 0 0 0 0 0 -2.1000 0.4900 0.0000 C 0 0 0 0 0 0 -2.1000 1.5100 0.0000 C 0 0 0 0 0 0 -1.2200 2.0100 0.0000 C 0 0 0 0 0 0 -1.2300 3.0100 0.0000 O 0 0 0 0 0 0 -0.3700 3.5100 0.0000 C 0 0 0 0 0 0 2.2900 1.9300 0.0000 N 0 0 0 0 0 0 2.8700 -0.5800 0.0000 Br 0 0 0 0 0 0 3.9500 1.2900 0.0000 N 0 0 0 0 0 0 4.3200 0.2900 0.0000 O 0 0 0 0 0 0 4.6600 2.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 31 2 0 1 33 1 0 2 3 2 0 2 32 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 31 1 0 6 7 1 0 7 8 1 0 7 28 2 0 8 9 2 0 9 10 1 0 9 26 1 0 10 11 1 0 10 16 1 0 11 12 2 0 11 24 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 15 22 1 0 16 17 1 0 17 18 1 0 17 23 2 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 24 25 3 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 33 34 2 0 33 35 1 0 M CHG 2 33 1 35 -1 M END > (301) ST006573 > (301) C24H24BrN5O5 > (301) 542.389282226563 > (301) > (301) 4 > (301) E > (301) 9 > (301) MyriaScreenII > (301) http://myriascreen.com/ > (301) c1(c(c(C)n(n1)Cc1cc(C2C(=C(N)OC3=C2C(CC(C)(C)C3)=O)C#N)ccc1OC)Br)[N+]([O-])=O > (301) 2-amino-4-{3-[(4-bromo-5-methyl-3-nitropyrazolyl)methyl]-4-methoxyphenyl}-7,7- dimethyl-5-oxo-4H-6,7,8-trihydrochromene-3-carbonitrile > (301) 10 > (301) 3 > (301) 4 > (301) -5.54022216796875 > (301) 4.89130592346191 > (301) 5 > (301) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 1.0300 -2.4000 0.0000 C 0 0 0 0 0 0 0.1600 -1.9100 0.0000 C 0 0 0 0 0 0 -0.7000 -2.4000 0.0000 C 0 0 0 0 0 0 -0.7000 -3.4000 0.0000 C 0 0 0 0 0 0 -1.5600 -3.9000 0.0000 C 0 0 0 0 0 0 -2.4400 -3.4000 0.0000 C 0 0 0 0 0 0 -2.6900 -4.3700 0.0000 C 0 0 0 0 0 0 -3.3700 -3.1000 0.0000 C 0 0 0 0 0 0 -2.4400 -2.4000 0.0000 C 0 0 0 0 0 0 -1.5600 -1.9100 0.0000 C 0 0 0 0 0 0 -1.5600 -0.9100 0.0000 O 0 0 0 0 0 0 0.1600 -3.9000 0.0000 O 0 0 0 0 0 0 1.0300 -3.4000 0.0000 C 0 0 0 0 0 0 1.9000 -3.9100 0.0000 N 0 0 0 0 0 0 0.1600 -0.9100 0.0000 C 0 0 0 0 0 0 -0.5900 -0.2300 0.0000 C 0 0 0 0 0 0 -0.1800 0.6700 0.0000 C 0 0 0 0 0 0 0.8100 0.5700 0.0000 C 0 0 0 0 0 0 1.3900 1.3900 0.0000 C 0 0 0 0 0 0 2.2100 0.8100 0.0000 C 0 0 0 0 0 0 3.1200 1.2200 0.0000 C 0 0 0 0 0 0 3.2000 2.2200 0.0000 C 0 0 0 0 0 0 2.3900 2.8000 0.0000 C 0 0 0 0 0 0 1.4800 2.3800 0.0000 C 0 0 0 0 0 0 2.4800 3.8000 0.0000 N 0 0 0 0 0 0 3.3700 4.2400 0.0000 O 0 0 0 0 0 0 1.6500 4.3700 0.0000 O 0 0 0 0 0 0 1.0300 -0.4100 0.0000 O 0 0 0 0 0 0 1.9000 -1.9100 0.0000 C 0 0 0 0 0 0 2.7700 -1.4100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 29 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 12 13 1 0 13 14 1 0 15 16 2 0 15 28 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 28 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 2 0 25 27 1 0 29 30 3 0 M CHG 2 25 1 27 -1 M END > (302) ST006582 > (302) C22H19N3O5 > (302) 405.410095214844 > (302) > (302) 4 > (302) F > (302) 9 > (302) MyriaScreenII > (302) http://myriascreen.com/ > (302) C=1(C(C=2C(CC(CC2OC1N)(C)C)=O)c1oc(c2cc([N+]([O-])=O)ccc2)cc1)C#N > (302) 2-amino-7,7-dimethyl-4-[5-(3-nitrophenyl)(2-furyl)]-5-oxo-4H-6,7,8-trihydrochr omene-3-carbonitrile > (302) 8 > (302) 4 > (302) 2 > (302) -4.93607807159424 > (302) 4.19718933105469 > (302) 5 > (302) 2 $$$$ 12131116032D http://www.chemnavigator.com 35 38 0 0 0 0 0 0 0 0999 V2000 -2.1700 -3.0100 0.0000 C 0 0 0 0 0 0 -2.1700 -4.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -4.5000 0.0000 C 0 0 0 0 0 0 -3.8900 -4.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -4.5100 0.0000 C 0 0 0 0 0 0 -3.8900 -3.0100 0.0000 O 0 0 0 0 0 0 -3.0300 -2.5100 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5100 0.0000 O 0 0 0 0 0 0 -1.3000 -4.5000 0.0000 O 0 0 0 0 0 0 -0.4400 -4.0000 0.0000 C 0 0 0 0 0 0 -0.4400 -3.0100 0.0000 C 0 0 0 0 0 0 -1.3000 -2.5100 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4400 -1.0100 0.0000 C 0 0 0 0 0 0 -0.4400 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.5100 0.0000 O 0 0 0 0 0 0 1.2900 2.0100 0.0000 C 0 0 0 0 0 0 1.2900 3.0000 0.0000 C 0 0 0 0 0 0 2.1500 3.5000 0.0000 C 0 0 0 0 0 0 3.0100 3.0000 0.0000 C 0 0 0 0 0 0 3.0100 2.0100 0.0000 C 0 0 0 0 0 0 3.8900 1.4900 0.0000 C 0 0 0 0 0 0 2.1500 1.5100 0.0000 C 0 0 0 0 0 0 3.8900 3.5100 0.0000 N 0 0 0 0 0 0 3.8900 4.5100 0.0000 O 0 0 0 0 0 0 4.7600 3.0200 0.0000 O 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0100 0.0000 C 0 0 0 0 0 0 -1.3000 1.4900 0.0000 O 0 0 0 0 0 0 -0.4500 1.9900 0.0000 C 0 0 0 0 0 0 0.4300 -2.5100 0.0000 C 0 0 0 0 0 0 1.3100 -2.0100 0.0000 N 0 0 0 0 0 0 0.4300 -4.5100 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 12 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 2 0 10 35 1 0 11 12 1 0 11 33 1 0 12 13 1 0 13 14 2 0 13 30 1 0 14 15 1 0 15 16 1 0 15 28 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 24 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 25 1 0 22 23 1 0 22 24 1 0 25 26 2 0 25 27 1 0 28 29 1 0 28 31 1 0 29 30 2 0 31 32 1 0 33 34 3 0 M CHG 2 25 1 27 -1 M END > (303) ST006589 > (303) C25H21N3O7 > (303) 475.457763671875 > (303) > (303) 4 > (303) G > (303) 9 > (303) MyriaScreenII > (303) http://myriascreen.com/ > (303) c12c(OC(=C(C1c1cc(COc3cc(C)c([N+]([O-])=O)cc3)c(cc1)OC)C#N)N)cc(oc2=O)C > (303) 2-amino-4-{4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl}-7-methyl-5-oxo -4H-pyrano[3,2-c]pyran-3-carbonitrile > (303) 10 > (303) 4 > (303) 5 > (303) -5.34409475326538 > (303) 4.61530828475952 > (303) 7 > (303) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 1.6900 -0.6000 0.0000 C 0 0 0 0 0 0 2.5100 -0.0600 0.0000 C 0 0 0 0 0 0 3.3200 -0.6300 0.0000 C 0 0 0 0 0 0 2.9900 -1.6100 0.0000 C 0 0 0 0 0 0 3.6300 -2.3600 0.0000 C 0 0 0 0 0 0 4.6100 -2.1900 0.0000 C 0 0 0 0 0 0 4.9400 -1.1800 0.0000 C 0 0 0 0 0 0 4.3000 -0.4400 0.0000 C 0 0 0 0 0 0 1.9800 -1.5600 0.0000 S 0 0 0 0 0 0 2.5300 0.9400 0.0000 C 0 0 0 0 0 0 3.3900 1.3700 0.0000 O 0 0 0 0 0 0 3.4400 2.3600 0.0000 C 0 0 0 0 0 0 1.6900 1.4100 0.0000 O 0 0 0 0 0 0 0.7400 -0.2200 0.0000 N 0 0 0 0 0 0 0.0200 -0.8900 0.0000 C 0 0 0 0 0 0 -0.9300 -0.5600 0.0000 C 0 0 0 0 0 0 -1.1200 0.4000 0.0000 C 0 0 0 0 0 0 -2.0700 0.7300 0.0000 C 0 0 0 0 0 0 -2.8100 0.0700 0.0000 C 0 0 0 0 0 0 -3.7600 0.3800 0.0000 C 0 0 0 0 0 0 -3.9600 1.3500 0.0000 C 0 0 0 0 0 0 -3.2200 2.0400 0.0000 C 0 0 0 0 0 0 -2.2700 1.7300 0.0000 C 0 0 0 0 0 0 -4.9400 1.6400 0.0000 Cl 0 0 0 0 0 0 0.2200 -1.8900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 9 1 0 1 14 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 1 0 10 13 2 0 11 12 1 0 14 15 1 0 15 16 1 0 15 25 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (304) ST006607 > (304) C19H18ClNO3S > (304) 375.875549316406 > (304) > (304) 4 > (304) H > (304) 9 > (304) MyriaScreenII > (304) http://myriascreen.com/ > (304) c1(c(c2CCCCc2s1)C(=O)OC)NC(/C=C\c1ccc(cc1)Cl)=O > (304) methyl 2-[(2E)-3-(4-chlorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydrobenzo[b] thiophene-3-carboxylate > (304) 4 > (304) 4 > (304) 3 > (304) -5.31009197235107 > (304) 5.76831817626953 > (304) 3 > (304) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 0.3900 -1.1500 0.0000 C 0 0 0 0 0 0 1.3500 -1.3900 0.0000 C 0 0 0 0 0 0 1.4800 -2.3600 0.0000 C 0 0 0 0 0 0 0.5400 -2.7500 0.0000 C 0 0 0 0 0 0 0.3100 -3.7100 0.0000 C 0 0 0 0 0 0 -0.6300 -3.9400 0.0000 C 0 0 0 0 0 0 1.0100 -4.3600 0.0000 O 0 0 0 0 0 0 -0.0900 -1.9700 0.0000 S 0 0 0 0 0 0 2.2600 -2.9700 0.0000 C 0 0 0 0 0 0 2.1000 -0.7500 0.0000 C 0 0 0 0 0 0 2.9600 -1.0800 0.0000 O 0 0 0 0 0 0 3.7400 -0.5000 0.0000 C 0 0 0 0 0 0 1.9600 0.2300 0.0000 O 0 0 0 0 0 0 -0.2800 0.4200 0.0000 N 0 0 0 0 0 0 -0.6500 1.3600 0.0000 C 0 0 0 0 0 0 -1.6100 1.4800 0.0000 C 0 0 0 0 0 0 -2.2100 0.6900 0.0000 C 0 0 0 0 0 0 -3.1500 0.8200 0.0000 C 0 0 0 0 0 0 -3.7400 0.0200 0.0000 C 0 0 0 0 0 0 -3.3800 -0.8600 0.0000 C 0 0 0 0 0 0 -2.4100 -0.9800 0.0000 C 0 0 0 0 0 0 -1.8200 -0.2200 0.0000 C 0 0 0 0 0 0 -2.0100 2.3600 0.0000 O 0 0 0 0 0 0 -0.0700 2.1100 0.0000 N 0 0 0 0 0 0 0.8900 2.0200 0.0000 C 0 0 0 0 0 0 1.4900 2.8200 0.0000 C 0 0 0 0 0 0 1.0600 3.7200 0.0000 C 0 0 0 0 0 0 1.8200 4.3600 0.0000 C 0 0 0 0 0 0 2.6600 3.8600 0.0000 C 0 0 0 0 0 0 2.4600 2.9200 0.0000 S 0 0 0 0 0 0 1.2900 1.1100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 8 1 0 1 14 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 10 11 1 0 10 13 2 0 11 12 1 0 14 15 1 0 15 16 1 0 15 24 1 0 16 17 1 0 16 23 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 24 25 1 0 25 26 1 0 25 31 2 0 26 27 2 0 26 30 1 0 27 28 1 0 28 29 2 0 29 30 1 0 M END > (305) ST006627 > (305) C22H20N2O5S2 > (305) 456.543273925781 > (305) > (305) 4 > (305) A > (305) 10 > (305) MyriaScreenII > (305) http://myriascreen.com/ > (305) c1(c(c(C)c(s1)C(=O)C)C(=O)OC)NC(NC(c1sccc1)=O)C(=O)c1ccccc1 > (305) methyl 5-acetyl-4-methyl-2-{[2-oxo-2-phenyl-1-(2-thienylcarbonylamino)ethyl]am ino}thiophene-3-carboxylate > (305) 7 > (305) 4 > (305) 7 > (305) -4.74001026153564 > (305) 2.81363224983215 > (305) 5 > (305) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 5.1000 1.1300 0.0000 C 0 0 0 0 0 0 4.5600 1.9900 0.0000 C 0 0 0 0 0 0 3.5600 1.9300 0.0000 C 0 0 0 0 0 0 3.0600 1.0500 0.0000 C 0 0 0 0 0 0 3.5800 0.2400 0.0000 C 0 0 0 0 0 0 4.6100 0.2400 0.0000 C 0 0 0 0 0 0 2.0800 1.0300 0.0000 N 0 0 0 0 0 0 1.4300 0.2900 0.0000 C 0 0 0 0 0 0 0.4900 0.6700 0.0000 C 0 0 0 0 0 0 0.5900 1.6800 0.0000 C 0 0 0 0 0 0 -0.1600 2.3600 0.0000 C 0 0 0 0 0 0 1.5300 1.8700 0.0000 N 0 0 0 0 0 0 1.9000 2.7800 0.0000 C 0 0 0 0 0 0 -0.3500 0.1500 0.0000 N 0 0 0 0 0 0 -0.3800 -0.7700 0.0000 C 0 0 0 0 0 0 0.4900 -1.3500 0.0000 S 0 0 0 0 0 0 -1.2900 -1.1000 0.0000 S 0 0 0 0 0 0 -1.8700 -0.3000 0.0000 C 0 0 0 0 0 0 -1.2600 0.5200 0.0000 C 0 0 0 0 0 0 -1.5900 1.4800 0.0000 O 0 0 0 0 0 0 -2.8700 -0.1800 0.0000 C 0 0 0 0 0 0 -3.5200 -1.0500 0.0000 C 0 0 0 0 0 0 -4.5100 -0.9400 0.0000 C 0 0 0 0 0 0 -5.1000 -1.7400 0.0000 C 0 0 0 0 0 0 -4.7000 -2.6600 0.0000 C 0 0 0 0 0 0 -3.7100 -2.7800 0.0000 C 0 0 0 0 0 0 -3.0900 -1.9400 0.0000 C 0 0 0 0 0 0 -4.9000 -0.0100 0.0000 O 0 0 0 0 0 0 -4.3200 0.7600 0.0000 C 0 0 0 0 0 0 1.6200 -0.6900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 30 2 0 9 10 2 0 9 14 1 0 10 11 1 0 10 12 1 0 12 13 1 0 14 15 1 0 14 19 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 18 21 2 0 19 20 2 0 21 22 1 0 22 23 1 0 22 27 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 28 29 1 0 M END > (306) ST006629 > (306) C22H19N3O3S2 > (306) 437.543273925781 > (306) > (306) 4 > (306) B > (306) 10 > (306) MyriaScreenII > (306) http://myriascreen.com/ > (306) c1ccc(n2c(c(N3C(SC(/C3=O)=C\c3c(OC)cccc3)=S)c(n2C)C)=O)cc1 > (306) 3-(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))-5-[(2-methoxyphenyl)methylen e]-2-thioxo-1,3-thiazolidin-4-one > (306) 6 > (306) 4 > (306) 2 > (306) -5.13565444946289 > (306) 3.60358214378357 > (306) 3 > (306) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 1.1500 -1.1500 0.0000 C 0 0 0 0 0 0 0.8500 -0.1900 0.0000 C 0 0 0 0 0 0 1.6600 0.3800 0.0000 C 0 0 0 0 0 0 2.4500 -0.1900 0.0000 C 0 0 0 0 0 0 3.3800 0.1300 0.0000 S 0 0 0 0 0 0 2.1300 -1.1500 0.0000 S 0 0 0 0 0 0 1.6600 1.3600 0.0000 C 0 0 0 0 0 0 2.5200 1.8500 0.0000 C 0 0 0 0 0 0 2.5200 2.8700 0.0000 C 0 0 0 0 0 0 -0.1100 0.1300 0.0000 N 0 0 0 0 0 0 -1.0300 0.4300 0.0000 C 0 0 0 0 0 0 -1.8200 -0.2100 0.0000 C 0 0 0 0 0 0 -2.7500 0.1200 0.0000 C 0 0 0 0 0 0 -3.3800 -0.6700 0.0000 C 0 0 0 0 0 0 -2.8000 -1.5300 0.0000 C 0 0 0 0 0 0 -1.8300 -1.2200 0.0000 S 0 0 0 0 0 0 -1.2500 1.4200 0.0000 O 0 0 0 0 0 0 0.5800 -1.9600 0.0000 C 0 0 0 0 0 0 1.0000 -2.8700 0.0000 O 0 0 0 0 0 0 -0.4300 -1.8600 0.0000 O 0 0 0 0 0 0 -0.9900 -2.6700 0.0000 C 0 0 0 0 0 0 -2.0000 -2.6000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 15 16 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 M END > (307) ST006642 > (307) C15H15NO3S3 > (307) 353.487030029297 > (307) > (307) 4 > (307) C > (307) 10 > (307) MyriaScreenII > (307) http://myriascreen.com/ > (307) C1(=C(C(CC=C)C(S1)=S)NC(c1sccc1)=O)C(=O)OCC > (307) ethyl 4-prop-2-enyl-3-(2-thienylcarbonylamino)-5-thioxo-4-hydrothiophene-2-car boxylate > (307) 4 > (307) 4 > (307) 6 > (307) -4.66196489334106 > (307) 4.00032329559326 > (307) 3 > (307) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.2100 2.1000 0.0000 C 0 0 0 0 0 0 -0.9400 1.1600 0.0000 C 0 0 0 0 0 0 -1.5900 0.3700 0.0000 N 0 0 0 0 0 0 -1.2600 -0.5500 0.0000 N 0 0 0 0 0 0 -1.8900 -1.3000 0.0000 C 0 0 0 0 0 0 -1.5600 -2.2600 0.0000 C 0 0 0 0 0 0 -0.6600 -2.6600 0.0000 C 0 0 0 0 0 0 -0.7300 -3.6500 0.0000 C 0 0 0 0 0 0 -1.6900 -3.8600 0.0000 C 0 0 0 0 0 0 -2.2300 -3.0100 0.0000 S 0 0 0 0 0 0 0.0600 1.1000 0.0000 O 0 0 0 0 0 0 0.4200 2.0600 0.0000 C 0 0 0 0 0 0 1.3200 2.4500 0.0000 C 0 0 0 0 0 0 1.4100 3.4500 0.0000 C 0 0 0 0 0 0 2.3500 3.8600 0.0000 C 0 0 0 0 0 0 3.1600 3.2600 0.0000 C 0 0 0 0 0 0 3.0300 2.2700 0.0000 C 0 0 0 0 0 0 2.1300 1.8800 0.0000 C 0 0 0 0 0 0 -0.3600 2.6600 0.0000 N 0 0 0 0 0 0 -2.1700 2.4200 0.0000 C 0 0 0 0 0 0 -3.1600 2.7200 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 19 1 0 1 20 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 12 13 1 0 12 19 2 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 20 21 3 0 M END > (308) ST006702 > (308) C15H10N4OS > (308) 294.336761474609 > (308) > (308) 4 > (308) D > (308) 10 > (308) MyriaScreenII > (308) http://myriascreen.com/ > (308) c1(c(oc(n1)c1ccccc1)N =C\c1sccc1)C#N > (308) 5-[((1E)-2-(2-thienyl)-1-azavinyl)amino]-2-phenyl-1,3-oxazole-4-carbonitrile > (308) 5 > (308) 4 > (308) 2 > (308) -4.20927810668945 > (308) 3.42074513435364 > (308) 1 > (308) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.4400 -0.0300 0.0000 C 0 0 0 0 0 0 -0.4400 -1.0300 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5200 0.0000 C 0 0 0 0 0 0 -2.1800 -1.0300 0.0000 C 0 0 0 0 0 0 -3.0500 -1.5400 0.0000 C 0 0 0 0 0 0 -3.0500 -2.5500 0.0000 C 0 0 0 0 0 0 -2.1700 -3.0300 0.0000 C 0 0 0 0 0 0 -1.3000 -2.5200 0.0000 C 0 0 0 0 0 0 0.4100 -1.5200 0.0000 O 0 0 0 0 0 0 1.2900 -1.0100 0.0000 C 0 0 0 0 0 0 1.2900 -0.0300 0.0000 C 0 0 0 0 0 0 0.4100 0.4700 0.0000 C 0 0 0 0 0 0 0.4100 1.4800 0.0000 C 0 0 0 0 0 0 -0.3600 2.1100 0.0000 C 0 0 0 0 0 0 0.0000 3.0300 0.0000 C 0 0 0 0 0 0 0.9700 3.0300 0.0000 C 0 0 0 0 0 0 1.2500 2.0300 0.0000 S 0 0 0 0 0 0 2.1700 0.4600 0.0000 C 0 0 0 0 0 0 3.0500 0.9400 0.0000 N 0 0 0 0 0 0 2.1900 -1.4900 0.0000 N 0 0 0 0 0 0 -1.3200 0.4800 0.0000 C 0 0 0 0 0 0 -1.3200 1.4900 0.0000 O 0 0 0 0 0 0 -2.1400 2.0000 0.0000 C 0 0 0 0 0 0 -3.0200 1.5400 0.0000 C 0 0 0 0 0 0 -2.2000 -0.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 21 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 2 0 10 20 1 0 11 12 1 0 11 18 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 3 0 21 22 1 0 21 25 2 0 22 23 1 0 23 24 1 0 M END > (309) ST006930 > (309) C19H16N2O3S > (309) 352.413726806641 > (309) > (309) 4 > (309) E > (309) 10 > (309) MyriaScreenII > (309) http://myriascreen.com/ > (309) C1(=C(OC(=C(C1c1sccc1)C#N)N)c1ccccc1)C(=O)OCC > (309) ethyl 6-amino-5-cyano-2-phenyl-4-(2-thienyl)-4H-pyran-3-carboxylate > (309) 5 > (309) 4 > (309) 4 > (309) -4.69668865203857 > (309) 4.04770708084106 > (309) 3 > (309) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -1.7800 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7800 -0.2800 0.0000 C 0 0 0 0 0 0 -0.9400 0.2100 0.0000 C 0 0 0 0 0 0 -0.1000 -0.2800 0.0000 C 0 0 0 0 0 0 -0.1000 -1.2500 0.0000 C 0 0 0 0 0 0 0.7500 -1.7400 0.0000 N 0 0 0 0 0 0 -0.9400 -1.7400 0.0000 O 0 0 0 0 0 0 0.7500 0.2100 0.0000 C 0 0 0 0 0 0 1.6000 0.7000 0.0000 N 0 0 0 0 0 0 -0.9400 1.1900 0.0000 C 0 0 0 0 0 0 -0.1000 1.6600 0.0000 C 0 0 0 0 0 0 -0.1000 2.6400 0.0000 C 0 0 0 0 0 0 -0.9400 3.1200 0.0000 C 0 0 0 0 0 0 -1.7800 2.6400 0.0000 C 0 0 0 0 0 0 -1.7800 1.6600 0.0000 C 0 0 0 0 0 0 0.7600 3.1400 0.0000 O 0 0 0 0 0 0 1.6200 2.6500 0.0000 C 0 0 0 0 0 0 2.4800 3.1500 0.0000 C 0 0 0 0 0 0 3.3400 2.6800 0.0000 C 0 0 0 0 0 0 4.2200 3.1700 0.0000 C 0 0 0 0 0 0 4.2200 4.1800 0.0000 C 0 0 0 0 0 0 3.3300 4.6500 0.0000 C 0 0 0 0 0 0 2.4800 4.1400 0.0000 C 0 0 0 0 0 0 -3.3900 -0.2800 0.0000 C 0 0 0 0 0 0 -4.2200 0.2600 0.0000 C 0 0 0 0 0 0 -3.4200 -1.2100 0.0000 N 0 0 0 0 0 0 -2.5900 -1.7000 0.0000 N 0 0 0 0 0 0 -2.5900 -2.6900 0.0000 C 0 0 0 0 0 0 -3.4700 -3.2000 0.0000 C 0 0 0 0 0 0 -3.4700 -4.1800 0.0000 C 0 0 0 0 0 0 -2.5900 -4.6500 0.0000 C 0 0 0 0 0 0 -1.7100 -4.2100 0.0000 C 0 0 0 0 0 0 -1.7100 -3.1900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 16 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 1 0 28 29 2 0 28 33 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 M END > (310) ST007047 > (310) C27H22N4O2 > (310) 434.497436523438 > (310) > (310) 4 > (310) F > (310) 10 > (310) MyriaScreenII > (310) http://myriascreen.com/ > (310) c12c(C(c3cc(OCc4ccccc4)ccc3)C(=C(O2)N)C#N)c(C)nn1c1ccccc1 > (310) 6-amino-3-methyl-1-phenyl-4-[3-(phenylmethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole -5-carbonitrile > (310) 6 > (310) 3 > (310) 3 > (310) -5.8939471244812 > (310) 6.31714916229248 > (310) 2 > (310) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.4200 -0.9900 0.0000 C 0 0 0 0 0 0 -0.4200 -2.0000 0.0000 C 0 0 0 0 0 0 -1.2900 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0400 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.9900 0.0000 O 0 0 0 0 0 0 -1.2900 -0.5100 0.0000 C 0 0 0 0 0 0 -1.2900 0.4900 0.0000 O 0 0 0 0 0 0 0.4600 -2.5000 0.0000 O 0 0 0 0 0 0 1.3300 -2.0000 0.0000 C 0 0 0 0 0 0 1.3300 -0.9900 0.0000 C 0 0 0 0 0 0 0.4600 -0.5100 0.0000 C 0 0 0 0 0 0 0.4600 0.4700 0.0000 C 0 0 0 0 0 0 1.3200 0.9800 0.0000 C 0 0 0 0 0 0 1.3200 1.9900 0.0000 C 0 0 0 0 0 0 0.4600 2.5000 0.0000 C 0 0 0 0 0 0 -0.4200 1.9900 0.0000 C 0 0 0 0 0 0 -0.4200 0.9800 0.0000 C 0 0 0 0 0 0 2.1800 2.4900 0.0000 O 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 2.1800 -0.5000 0.0000 C 0 0 0 0 0 0 3.0400 0.0000 0.0000 N 0 0 0 0 0 0 2.1900 -2.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 12 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 2 0 10 23 1 0 11 12 1 0 11 21 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 19 20 1 0 21 22 3 0 M END > (311) ST007066 > (311) C17H14N2O4 > (311) 310.309234619141 > (311) > (311) 4 > (311) G > (311) 10 > (311) MyriaScreenII > (311) http://myriascreen.com/ > (311) c12c(OC(=C(C1c1cc(OC)ccc1)C#N)N)cc(oc2=O)C > (311) 2-amino-4-(3-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitril e > (311) 6 > (311) 4 > (311) 2 > (311) -3.90371537208557 > (311) 2.16611099243164 > (311) 4 > (311) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.4300 0.4300 0.0000 C 0 0 0 0 0 0 -2.4300 1.4200 0.0000 C 0 0 0 0 0 0 -1.4600 1.7500 0.0000 C 0 0 0 0 0 0 -0.9000 0.9100 0.0000 C 0 0 0 0 0 0 0.0900 0.9100 0.0000 C 0 0 0 0 0 0 0.6100 1.7700 0.0000 O 0 0 0 0 0 0 0.6100 0.0500 0.0000 N 0 0 0 0 0 0 1.6000 0.0500 0.0000 C 0 0 0 0 0 0 2.1100 0.9100 0.0000 C 0 0 0 0 0 0 3.1000 0.9100 0.0000 C 0 0 0 0 0 0 3.6100 0.0500 0.0000 C 0 0 0 0 0 0 3.1000 -0.8000 0.0000 C 0 0 0 0 0 0 2.1100 -0.8000 0.0000 C 0 0 0 0 0 0 4.6100 0.0500 0.0000 O 0 0 0 0 0 0 5.1200 -0.8000 0.0000 C 0 0 0 0 0 0 -1.4600 0.1100 0.0000 S 0 0 0 0 0 0 -3.4000 1.7500 0.0000 C 0 0 0 0 0 0 -3.7200 2.6800 0.0000 C 0 0 0 0 0 0 -3.9600 0.9100 0.0000 N 0 0 0 0 0 0 -3.4000 0.1100 0.0000 N 0 0 0 0 0 0 -3.7500 -0.8300 0.0000 C 0 0 0 0 0 0 -4.7400 -0.9700 0.0000 C 0 0 0 0 0 0 -5.1200 -1.9100 0.0000 C 0 0 0 0 0 0 -4.4800 -2.6800 0.0000 C 0 0 0 0 0 0 -3.4800 -2.5200 0.0000 C 0 0 0 0 0 0 -3.1300 -1.6100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 16 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 16 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (312) ST007135 > (312) C20H17N3O2S > (312) 363.440002441406 > (312) > (312) 4 > (312) H > (312) 10 > (312) MyriaScreenII > (312) http://myriascreen.com/ > (312) c12c(cc(s2)C(Nc2ccc(cc2)OC)=O)c(C)nn1c1ccccc1 > (312) N-(4-methoxyphenyl)(3-methyl-1-phenylthiopheno[4,5-d]pyrazol-5-yl)carboxamide > (312) 5 > (312) 4 > (312) 1 > (312) -5.19572019577026 > (312) 5.20222425460815 > (312) 2 > (312) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -5.2800 -1.2700 0.0000 C 0 0 0 0 0 0 -4.6800 -2.0700 0.0000 C 0 0 0 0 0 0 -3.6900 -1.9600 0.0000 C 0 0 0 0 0 0 -3.2800 -1.0500 0.0000 C 0 0 0 0 0 0 -2.2800 -0.9400 0.0000 C 0 0 0 0 0 0 -1.6400 -1.6700 0.0000 O 0 0 0 0 0 0 -0.7200 -1.2800 0.0000 C 0 0 0 0 0 0 0.1800 -1.7800 0.0000 S 0 0 0 0 0 0 -0.8100 -0.3000 0.0000 N 0 0 0 0 0 0 -0.0100 0.2900 0.0000 C 0 0 0 0 0 0 0.9200 -0.1100 0.0000 N 0 0 0 0 0 0 1.7400 0.4900 0.0000 C 0 0 0 0 0 0 1.6100 1.4700 0.0000 C 0 0 0 0 0 0 2.4300 2.0700 0.0000 C 0 0 0 0 0 0 3.3300 1.6800 0.0000 C 0 0 0 0 0 0 3.4500 0.6800 0.0000 C 0 0 0 0 0 0 4.3700 0.2800 0.0000 C 0 0 0 0 0 0 3.9600 -0.6400 0.0000 F 0 0 0 0 0 0 5.2800 -0.1200 0.0000 F 0 0 0 0 0 0 4.7800 1.1900 0.0000 F 0 0 0 0 0 0 2.6500 0.0700 0.0000 C 0 0 0 0 0 0 -1.8000 -0.0900 0.0000 N 0 0 0 0 0 0 -3.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -4.8600 -0.3600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 24 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 23 2 0 5 6 1 0 5 22 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 22 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 21 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 21 1 0 17 18 1 0 17 19 1 0 17 20 1 0 23 24 1 0 M END > (313) ST007140 > (313) C16H12F3N3OS > (313) 351.352111816406 > (313) > (313) 4 > (313) A > (313) 11 > (313) MyriaScreenII > (313) http://myriascreen.com/ > (313) c1ccc(c2nn(c(o2)=S)CNc2cc(C(F)(F)F)ccc2)cc1 > (313) 5-phenyl-3-({[3-(trifluoromethyl)phenyl]amino}methyl)-1,3,4-oxadiazoline-2-thi one > (313) 4 > (313) 4 > (313) 2 > (313) -4.49601411819458 > (313) 3.85418272018433 > (313) 1 > (313) 1 $$$$ 12131116032D http://www.chemnavigator.com 37 42 0 0 0 0 0 0 0 0999 V2000 -2.1500 0.2000 0.0000 C 0 0 0 0 0 0 -3.0200 -0.3000 0.0000 C 0 0 0 0 0 0 -3.0200 -1.2800 0.0000 C 0 0 0 0 0 0 -2.1500 -1.7600 0.0000 C 0 0 0 0 0 0 -2.1500 -2.7600 0.0000 C 0 0 0 0 0 0 -3.0200 -3.2500 0.0000 C 0 0 0 0 0 0 -3.8800 -2.7600 0.0000 C 0 0 0 0 0 0 -3.8800 -1.7600 0.0000 C 0 0 0 0 0 0 -4.7400 -1.2800 0.0000 C 0 0 0 0 0 0 -5.6100 -1.7600 0.0000 C 0 0 0 0 0 0 -5.6100 -2.7600 0.0000 C 0 0 0 0 0 0 -4.7400 -3.2500 0.0000 C 0 0 0 0 0 0 -1.2900 -1.2800 0.0000 N 0 0 0 0 0 0 -1.2900 -0.3000 0.0000 C 0 0 0 0 0 0 -0.4100 0.2000 0.0000 C 0 0 0 0 0 0 0.4600 -0.3000 0.0000 C 0 0 0 0 0 0 1.3100 0.2000 0.0000 C 0 0 0 0 0 0 1.3100 1.1900 0.0000 C 0 0 0 0 0 0 0.4600 1.6900 0.0000 C 0 0 0 0 0 0 -0.4100 1.1900 0.0000 C 0 0 0 0 0 0 2.1600 1.6900 0.0000 O 0 0 0 0 0 0 3.0300 1.2200 0.0000 C 0 0 0 0 0 0 3.8800 1.7400 0.0000 C 0 0 0 0 0 0 3.8800 2.7500 0.0000 C 0 0 0 0 0 0 4.7400 3.2500 0.0000 C 0 0 0 0 0 0 5.6100 2.7400 0.0000 C 0 0 0 0 0 0 5.6100 1.7400 0.0000 C 0 0 0 0 0 0 4.7400 1.2400 0.0000 C 0 0 0 0 0 0 2.1600 -0.3000 0.0000 O 0 0 0 0 0 0 2.1600 -1.2900 0.0000 C 0 0 0 0 0 0 -3.8900 0.2000 0.0000 C 0 0 0 0 0 0 -3.8900 1.1900 0.0000 C 0 0 0 0 0 0 -3.0300 1.6900 0.0000 C 0 0 0 0 0 0 -2.1700 1.1900 0.0000 C 0 0 0 0 0 0 -1.3000 1.6700 0.0000 O 0 0 0 0 0 0 -3.9000 2.3400 0.0000 C 0 0 0 0 0 0 -4.8300 0.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 14 1 0 1 34 1 0 2 3 1 0 2 31 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 13 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 29 1 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 22 23 1 0 23 24 1 0 23 28 2 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 29 30 1 0 31 32 1 0 32 33 1 0 32 36 1 0 32 37 1 0 33 34 1 0 34 35 2 0 M END > (314) ST007254 > (314) C33H31NO3 > (314) 489.614074707031 > (314) > (314) 4 > (314) B > (314) 11 > (314) MyriaScreenII > (314) http://myriascreen.com/ > (314) C12=C(c3c4c(cccc4)ccc3NC1c1cc(OC)c(cc1)OCc1ccccc1)CC(CC2=O)(C)C > (314) 5-[3-methoxy-4-(phenylmethoxy)phenyl]-2,2-dimethyl-1,2,3,5,6-pentahydrobenzo[a ]phenanthridin-4-one > (314) 4 > (314) 3 > (314) 4 > (314) -7.00394487380981 > (314) 8.66567516326904 > (314) 3 > (314) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -5.2700 -0.4400 0.0000 C 0 0 0 0 0 0 -4.7700 -1.3300 0.0000 C 0 0 0 0 0 0 -3.7300 -1.3500 0.0000 C 0 0 0 0 0 0 -3.2200 -0.4700 0.0000 C 0 0 0 0 0 0 -3.7200 0.3900 0.0000 C 0 0 0 0 0 0 -4.7400 0.3900 0.0000 C 0 0 0 0 0 0 -2.2200 -0.4700 0.0000 N 0 0 0 0 0 0 -1.6400 0.3100 0.0000 C 0 0 0 0 0 0 -0.6900 0.0200 0.0000 C 0 0 0 0 0 0 -0.7200 -0.9900 0.0000 C 0 0 0 0 0 0 -1.6700 -1.2800 0.0000 C 0 0 0 0 0 0 -2.0300 -2.2500 0.0000 O 0 0 0 0 0 0 0.1200 0.5900 0.0000 N 0 0 0 0 0 0 0.9900 0.1700 0.0000 C 0 0 0 0 0 0 1.8200 0.6900 0.0000 C 0 0 0 0 0 0 1.7800 1.6900 0.0000 C 0 0 0 0 0 0 2.6300 2.2100 0.0000 C 0 0 0 0 0 0 3.5000 1.7500 0.0000 C 0 0 0 0 0 0 4.3500 2.2500 0.0000 C 0 0 0 0 0 0 5.2200 1.7500 0.0000 C 0 0 0 0 0 0 5.2700 0.7900 0.0000 C 0 0 0 0 0 0 4.4000 0.2400 0.0000 C 0 0 0 0 0 0 3.5200 0.7200 0.0000 C 0 0 0 0 0 0 0.8600 2.1500 0.0000 C 0 0 0 0 0 0 0.0700 1.5900 0.0000 C 0 0 0 0 0 0 -1.9300 1.2900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 26 2 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 2 0 13 14 1 0 13 25 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 24 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 24 25 1 0 M END > (315) ST007344 > (315) C22H24N2O2 > (315) 348.444854736328 > (315) > (315) 4 > (315) C > (315) 11 > (315) MyriaScreenII > (315) http://myriascreen.com/ > (315) c1ccc(N2C(C(N3CCC(Cc4ccccc4)CC3)CC2=O)=O)cc1 > (315) 1-phenyl-3-[4-benzylpiperidyl]azolidine-2,5-dione > (315) 4 > (315) 4 > (315) 1 > (315) -4.58668375015259 > (315) 2.71694493293762 > (315) 2 > (315) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.4000 -1.8000 0.0000 C 0 0 0 0 0 0 -0.4100 -0.7800 0.0000 C 0 0 0 0 0 0 0.4400 -0.2500 0.0000 C 0 0 0 0 0 0 1.3200 -0.7200 0.0000 N 0 0 0 0 0 0 2.1400 -0.2000 0.0000 C 0 0 0 0 0 0 2.1400 0.8100 0.0000 C 0 0 0 0 0 0 2.9800 1.3500 0.0000 C 0 0 0 0 0 0 2.9900 2.3300 0.0000 C 0 0 0 0 0 0 3.8800 0.8800 0.0000 C 0 0 0 0 0 0 3.8700 -0.1000 0.0000 C 0 0 0 0 0 0 3.0700 -0.6600 0.0000 N 0 0 0 0 0 0 -1.3000 -0.3000 0.0000 C 0 0 0 0 0 0 -2.1500 -0.8100 0.0000 C 0 0 0 0 0 0 -2.1500 -1.8200 0.0000 C 0 0 0 0 0 0 -1.2600 -2.3100 0.0000 C 0 0 0 0 0 0 -3.0100 -2.3300 0.0000 O 0 0 0 0 0 0 -3.8800 -1.8300 0.0000 C 0 0 0 0 0 0 0.4500 -2.2900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 18 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 11 2 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 M END > (316) ST007376 > (316) C14H16N2O2 > (316) 244.293319702148 > (316) > (316) 4 > (316) D > (316) 11 > (316) MyriaScreenII > (316) http://myriascreen.com/ > (316) c1(c(CNc2nccc(c2)C)ccc(c1)OC)O > (316) 5-methoxy-2-{[(4-methyl(2-pyridyl))amino]methyl}phenol > (316) 4 > (316) 4 > (316) 4 > (316) -3.90277004241943 > (316) 3.1640293598175 > (316) 2 > (316) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.8500 1.0000 0.0000 C 0 0 0 0 0 0 0.8500 2.0000 0.0000 C 0 0 0 0 0 0 1.6900 2.5400 0.0000 C 0 0 0 0 0 0 2.5900 2.0800 0.0000 C 0 0 0 0 0 0 2.5800 1.1000 0.0000 C 0 0 0 0 0 0 1.7700 0.5500 0.0000 N 0 0 0 0 0 0 3.4500 2.5600 0.0000 Br 0 0 0 0 0 0 -0.0200 2.4800 0.0000 C 0 0 0 0 0 0 0.0200 0.4800 0.0000 N 0 0 0 0 0 0 -0.8600 0.9500 0.0000 C 0 0 0 0 0 0 -1.7100 0.4200 0.0000 C 0 0 0 0 0 0 -1.7000 -0.6000 0.0000 C 0 0 0 0 0 0 -2.5600 -1.1100 0.0000 C 0 0 0 0 0 0 -3.4500 -0.6200 0.0000 C 0 0 0 0 0 0 -3.4500 0.3900 0.0000 C 0 0 0 0 0 0 -2.6000 0.9000 0.0000 C 0 0 0 0 0 0 -2.5500 -2.0700 0.0000 O 0 0 0 0 0 0 -1.6500 -2.5600 0.0000 C 0 0 0 0 0 0 -0.8500 -1.1000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 19 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 1 0 M END > (317) ST007378 > (317) C14H15BrN2O2 > (317) 323.189392089844 > (317) > (317) 4 > (317) E > (317) 11 > (317) MyriaScreenII > (317) http://myriascreen.com/ > (317) c1(ncc(cc1C)Br)NCc1c(c(OC)ccc1)O > (317) 2-{[(5-bromo-3-methyl(2-pyridyl))amino]methyl}-6-methoxyphenol > (317) 4 > (317) 4 > (317) 4 > (317) -4.30431699752808 > (317) 4.3161244392395 > (317) 2 > (317) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 -3.5100 -1.1400 0.0000 C 0 0 0 0 0 0 -3.5100 -0.1200 0.0000 O 0 0 0 0 0 0 -2.6200 0.3900 0.0000 C 0 0 0 0 0 0 -2.6200 1.4100 0.0000 C 0 0 0 0 0 0 -1.7300 1.9200 0.0000 C 0 0 0 0 0 0 -0.8500 1.4100 0.0000 C 0 0 0 0 0 0 0.0300 1.9200 0.0000 C 0 0 0 0 0 0 0.9100 1.4200 0.0000 N 0 0 0 0 0 0 1.7800 1.9400 0.0000 C 0 0 0 0 0 0 2.6600 1.4600 0.0000 N 0 0 0 0 0 0 3.5100 1.9700 0.0000 C 0 0 0 0 0 0 1.7800 2.9300 0.0000 S 0 0 0 0 0 0 0.9000 0.3900 0.0000 C 0 0 0 0 0 0 0.0600 -0.1200 0.0000 C 0 0 0 0 0 0 0.0700 -1.1300 0.0000 C 0 0 0 0 0 0 0.9600 -1.6300 0.0000 C 0 0 0 0 0 0 0.9400 -2.6400 0.0000 C 0 0 0 0 0 0 1.9500 -2.6400 0.0000 C 0 0 0 0 0 0 0.0300 -2.6400 0.0000 C 0 0 0 0 0 0 0.9400 -3.4300 0.0000 C 0 0 0 0 0 0 1.8100 -1.1000 0.0000 C 0 0 0 0 0 0 1.8100 -0.1000 0.0000 C 0 0 0 0 0 0 -0.8500 0.3900 0.0000 C 0 0 0 0 0 0 -1.7300 -0.1200 0.0000 C 0 0 0 0 0 0 -1.7300 2.9300 0.0000 O 0 0 0 0 0 0 -2.6000 3.4300 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 24 2 0 4 5 2 0 5 6 1 0 5 25 1 0 6 7 1 0 6 23 2 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 12 2 0 10 11 1 0 13 14 2 0 13 22 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 21 1 0 17 18 1 0 17 19 1 0 17 20 1 0 21 22 2 0 23 24 1 0 25 26 1 0 M END > (318) ST007383 > (318) C21H28N2O2S > (318) 372.531585693359 > (318) > (318) 4 > (318) F > (318) 11 > (318) MyriaScreenII > (318) http://myriascreen.com/ > (318) COc1ccc(CN(C(=S)NC)c2ccc(C(C)(C)C)cc2)c(c1)OC > (318) {[(2,4-dimethoxyphenyl)methyl][4-(tert-butyl)phenyl]amino}(methylamino)methane -1-thione > (318) 4 > (318) 3 > (318) 4 > (318) -5.58562755584717 > (318) 6.0841588973999 > (318) 2 > (318) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 3.4800 1.4200 0.0000 C 0 0 0 0 0 0 2.5900 0.9300 0.0000 C 0 0 0 0 0 0 2.5900 -0.0700 0.0000 N 0 0 0 0 0 0 3.4400 -0.5900 0.0000 C 0 0 0 0 0 0 4.3200 -0.1000 0.0000 C 0 0 0 0 0 0 4.3200 0.8900 0.0000 O 0 0 0 0 0 0 1.7300 -0.5400 0.0000 C 0 0 0 0 0 0 0.8700 -0.0400 0.0000 C 0 0 0 0 0 0 0.8800 0.9500 0.0000 O 0 0 0 0 0 0 0.0100 -0.5200 0.0000 N 0 0 0 0 0 0 -0.8600 -0.0100 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5200 0.0000 C 0 0 0 0 0 0 -2.6100 -0.0100 0.0000 C 0 0 0 0 0 0 -2.6100 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 C 0 0 0 0 0 0 -0.8600 1.0000 0.0000 C 0 0 0 0 0 0 -3.4700 1.4900 0.0000 Cl 0 0 0 0 0 0 -3.4700 -0.5100 0.0000 N 0 0 0 0 0 0 -3.4500 -1.5000 0.0000 O 0 0 0 0 0 0 -4.3200 -0.0100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 13 18 1 0 14 15 2 0 14 17 1 0 15 16 1 0 18 19 2 0 18 20 1 0 M CHG 2 18 1 20 -1 M END > (319) ST007391 > (319) C12H14ClN3O4 > (319) 299.713684082031 > (319) > (319) 4 > (319) G > (319) 11 > (319) MyriaScreenII > (319) http://myriascreen.com/ > (319) C1OCCN(CC(Nc2cc([N+]([O-])=O)c(cc2)Cl)=O)C1 > (319) N-(4-chloro-3-nitrophenyl)-2-morpholin-4-ylacetamide > (319) 7 > (319) 4 > (319) 1 > (319) -3.25072503089905 > (319) 0.462743103504181 > (319) 4 > (319) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -4.3300 2.0500 0.0000 C 0 0 0 0 0 0 -4.3300 1.0500 0.0000 C 0 0 0 0 0 0 -3.4700 0.5500 0.0000 C 0 0 0 0 0 0 -2.6000 1.0500 0.0000 C 0 0 0 0 0 0 -1.7500 0.5500 0.0000 C 0 0 0 0 0 0 -1.7500 -0.4500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.9600 0.0000 C 0 0 0 0 0 0 -3.4700 -0.4500 0.0000 C 0 0 0 0 0 0 -0.8800 -0.9600 0.0000 N 0 0 0 0 0 0 -0.0200 -0.4700 0.0000 C 0 0 0 0 0 0 0.8500 -0.9700 0.0000 C 0 0 0 0 0 0 1.7100 -0.4800 0.0000 N 0 0 0 0 0 0 2.5700 -0.9800 0.0000 C 0 0 0 0 0 0 3.4600 -0.4900 0.0000 C 0 0 0 0 0 0 3.4600 0.5100 0.0000 N 0 0 0 0 0 0 4.3300 0.9900 0.0000 C 0 0 0 0 0 0 2.5800 1.0300 0.0000 C 0 0 0 0 0 0 1.7100 0.5300 0.0000 C 0 0 0 0 0 0 -0.0200 0.5300 0.0000 O 0 0 0 0 0 0 -0.3800 -2.0500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 10 11 1 0 10 19 2 0 11 12 1 0 12 13 1 0 12 18 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 M CHG 2 12 1 20 -1 M END > (320) ST007397 > (320) C15H24ClN3O > (320) 297.827880859375 > (320) > (320) 4 > (320) H > (320) 11 > (320) MyriaScreenII > (320) http://myriascreen.com/ > (320) CCc1ccc(NC(C[NH+]2CCN(C)CC2)=O)cc1.[Cl-] > (320) N-(4-ethylphenyl)-2-(4-methylpiperazinyl)acetamide, chloride > (320) 4 > (320) 4 > (320) 2 > (320) -3.53918409347534 > (320) 3.09392833709717 > (320) 1 > (320) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.4000 0.0000 0.0000 N 0 0 0 0 0 0 -0.4000 -0.9300 0.0000 C 0 0 0 0 0 0 -1.2100 -1.4000 0.0000 N 0 0 0 0 0 0 -2.0200 -0.9300 0.0000 C 0 0 0 0 0 0 -2.0200 0.0000 0.0000 C 0 0 0 0 0 0 -2.8200 0.4700 0.0000 C 0 0 0 0 0 0 -3.6300 0.0000 0.0000 C 0 0 0 0 0 0 -3.6300 -0.9300 0.0000 C 0 0 0 0 0 0 0.4000 -1.4000 0.0000 S 0 0 0 0 0 0 0.4000 0.4700 0.0000 C 0 0 0 0 0 0 0.4000 1.4000 0.0000 O 0 0 0 0 0 0 1.2100 0.0000 0.0000 C 0 0 0 0 0 0 1.2100 -0.9300 0.0000 C 0 0 0 0 0 0 2.0200 -1.4000 0.0000 C 0 0 0 0 0 0 2.8200 -0.9300 0.0000 C 0 0 0 0 0 0 2.8200 0.0000 0.0000 C 0 0 0 0 0 0 2.0200 0.4700 0.0000 C 0 0 0 0 0 0 3.6300 -1.4000 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 1 0 2 9 2 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (321) L148229 > (321) C13H11BrN2OS > (321) 323.213226318359 > (321) > (321) 5 > (321) A > (321) 2 > (321) MyriaScreenII > (321) http://myriascreen.com/ > (321) n1(c([nH]c2c1CCC2)=S)C(=O)c1ccc(cc1)Br > (321) 4-bromophenyl 2-thioxo(4,5,6-trihydrocyclopenta[1,2-d]4-imidazolinyl) ketone > (321) 3 > (321) 4 > (321) 0 > (321) -3.85640549659729 > (321) 2.29751777648926 > (321) 1 > (321) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.8600 -0.5900 0.0000 N 0 0 0 0 0 0 -2.6700 -0.1300 0.0000 C 0 0 0 0 0 0 -2.6700 0.8000 0.0000 N 0 0 0 0 0 0 -1.0500 0.8000 0.0000 C 0 0 0 0 0 0 -1.0600 -0.1300 0.0000 N 0 0 0 0 0 0 -0.2400 1.2700 0.0000 S 0 0 0 0 0 0 0.5700 0.8000 0.0000 C 0 0 0 0 0 0 1.3800 1.2700 0.0000 C 0 0 0 0 0 0 2.1900 0.8000 0.0000 C 0 0 0 0 0 0 3.0000 1.2700 0.0000 S 0 0 0 0 0 0 3.8100 0.8000 0.0000 C 0 0 0 0 0 0 3.8100 -0.1300 0.0000 C 0 0 0 0 0 0 2.1900 -0.1300 0.0000 C 0 0 0 0 0 0 1.3800 2.2100 0.0000 O 0 0 0 0 0 0 -3.5400 -0.4800 0.0000 C 0 0 0 0 0 0 -3.8100 -1.3700 0.0000 C 0 0 0 0 0 0 -3.2800 -2.1400 0.0000 C 0 0 0 0 0 0 -2.3500 -2.2100 0.0000 C 0 0 0 0 0 0 -1.7100 -1.5200 0.0000 C 0 0 0 0 0 0 0.1500 -0.5200 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (322) L148288 > (322) C13H16BrN3OS2 > (322) 374.325653076172 > (322) > (322) 5 > (322) B > (322) 2 > (322) MyriaScreenII > (322) http://myriascreen.com/ > (322) n12c(nc(n1)SCC(c1sccc1)=O)CCCCC2.Br > (322) 2-(5H,6H,7H,8H,9H-1,2,4-triazolo[1,5-a]azaperhydroepin-2-ylthio)-1-(2-thienyl) ethan-1-one, bromide > (322) 4 > (322) 4 > (322) 4 > (322) -4.66190099716187 > (322) 4.03842306137085 > (322) 1 > (322) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -4.1500 1.2000 0.0000 C 0 0 0 0 0 0 -3.3200 1.6800 0.0000 C 0 0 0 0 0 0 -2.4900 1.2000 0.0000 C 0 0 0 0 0 0 -2.4900 0.2400 0.0000 C 0 0 0 0 0 0 -3.3200 -0.2400 0.0000 C 0 0 0 0 0 0 -4.1500 0.2400 0.0000 C 0 0 0 0 0 0 -2.4900 -1.6800 0.0000 C 0 0 0 0 0 0 -1.6600 -1.2000 0.0000 C 0 0 0 0 0 0 -1.6600 -0.2400 0.0000 S 0 0 0 0 0 0 -0.8300 -1.6800 0.0000 C 0 0 0 0 0 0 0.0000 -1.2000 0.0000 N 0 0 0 0 0 0 0.8300 -1.6800 0.0000 C 0 0 0 0 0 0 0.8300 -2.6400 0.0000 O 0 0 0 0 0 0 1.6600 -1.2000 0.0000 C 0 0 0 0 0 0 2.4900 -1.6800 0.0000 S 0 0 0 0 0 0 3.3200 -1.2000 0.0000 C 0 0 0 0 0 0 3.3200 -0.2400 0.0000 C 0 0 0 0 0 0 1.6600 -0.2400 0.0000 C 0 0 0 0 0 0 4.1500 0.2400 0.0000 C 0 0 0 0 0 0 4.9800 -0.2400 0.0000 C 0 0 0 0 0 0 4.9800 -1.2000 0.0000 C 0 0 0 0 0 0 4.1500 -1.6800 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8300 0.2400 0.0000 N 0 0 0 0 0 0 0.8300 1.2000 0.0000 C 0 0 0 0 0 0 0.0000 1.6800 0.0000 C 0 0 0 0 0 0 -0.8300 1.2000 0.0000 C 0 0 0 0 0 0 -0.8300 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 2.6400 0.0000 Cl 0 0 0 0 0 0 -0.8300 -2.6400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 30 2 0 11 12 1 0 11 23 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 16 22 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 29 1 0 27 28 2 0 M END > (323) L148717 > (323) C23H21ClN2O2S2 > (323) 457.016723632813 > (323) > (323) 5 > (323) C > (323) 2 > (323) MyriaScreenII > (323) http://myriascreen.com/ > (323) C1CCc2c(C1)cc(s2)C(N(C(=O)c1sc2c(CCCC2)c1)c1ncc(cc1)Cl)=O > (323) N-(5-chloro(2-pyridyl))-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl-N-(4,5,6,7-tet rahydrobenzo[b]thiophen-2-ylcarbonyl)carboxamide > (323) 4 > (323) 4 > (323) 2 > (323) -5.68372821807861 > (323) 5.28734302520752 > (323) 2 > (323) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -3.3300 -0.4800 0.0000 N 0 0 0 0 0 0 -4.1600 0.0000 0.0000 C 0 0 0 0 0 0 -4.1600 0.9700 0.0000 N 0 0 0 0 0 0 -2.4900 0.9700 0.0000 N 0 0 0 0 0 0 -2.5000 0.0000 0.0000 C 0 0 0 0 0 0 -1.6700 -0.4800 0.0000 S 0 0 0 0 0 0 -0.8400 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 -0.0100 -1.4400 0.0000 O 0 0 0 0 0 0 0.8300 0.0000 0.0000 C 0 0 0 0 0 0 0.8300 0.9600 0.0000 C 0 0 0 0 0 0 1.6600 1.4400 0.0000 C 0 0 0 0 0 0 2.4900 0.9600 0.0000 C 0 0 0 0 0 0 2.4900 0.0000 0.0000 C 0 0 0 0 0 0 1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 3.3300 1.4400 0.0000 C 0 0 0 0 0 0 4.1600 0.9600 0.0000 C 0 0 0 0 0 0 -2.6000 -1.3000 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 M END > (324) L149861 > (324) C12H14BrN3OS > (324) 328.232788085938 > (324) > (324) 5 > (324) D > (324) 2 > (324) MyriaScreenII > (324) http://myriascreen.com/ > (324) [nH]1cnnc1SCC(=O)c1ccc(cc1)CC.Br > (324) 2-(4H-1,2,4-triazol-3-ylthio)-1-(4-ethylphenyl)ethan-1-one, bromide > (324) 4 > (324) 4 > (324) 3 > (324) -4.19888591766357 > (324) 3.42209649085999 > (324) 1 > (324) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.9200 0.4900 0.0000 N 0 0 0 0 0 0 -2.7700 0.9700 0.0000 C 0 0 0 0 0 0 -2.7700 1.9500 0.0000 N 0 0 0 0 0 0 -1.0900 1.9500 0.0000 N 0 0 0 0 0 0 -1.0900 0.9700 0.0000 C 0 0 0 0 0 0 -0.2500 0.4900 0.0000 C 0 0 0 0 0 0 0.5900 0.9700 0.0000 C 0 0 0 0 0 0 1.4300 0.4800 0.0000 C 0 0 0 0 0 0 1.4300 -0.4900 0.0000 C 0 0 0 0 0 0 2.2700 -0.9700 0.0000 C 0 0 0 0 0 0 3.1100 -0.4900 0.0000 C 0 0 0 0 0 0 3.1100 0.4800 0.0000 C 0 0 0 0 0 0 2.2700 0.9700 0.0000 C 0 0 0 0 0 0 3.9500 -0.9700 0.0000 O 0 0 0 0 0 0 3.9500 -1.9500 0.0000 C 0 0 0 0 0 0 -0.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -1.1000 -0.9700 0.0000 N 0 0 0 0 0 0 -3.6700 0.6100 0.0000 C 0 0 0 0 0 0 -3.9500 -0.3100 0.0000 C 0 0 0 0 0 0 -3.4000 -1.1100 0.0000 C 0 0 0 0 0 0 -2.4300 -1.1800 0.0000 C 0 0 0 0 0 0 -1.7700 -0.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 22 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 16 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 16 17 3 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (325) L150517 > (325) C17H18N4O > (325) 294.356292724609 > (325) > (325) 5 > (325) E > (325) 2 > (325) MyriaScreenII > (325) http://myriascreen.com/ > (325) n12c(nnc1/C(=C\c1ccc(cc1)OC)C#N)CCCCC2 > (325) (2E)-2-(5H,6H,7H,8H,9H-1,2,4-triazolo[4,5-a]azaperhydroepin-3-yl)-3-(4-methoxy phenyl)prop-2-enenitrile > (325) 5 > (325) 4 > (325) 1 > (325) -4.53347969055176 > (325) 3.77898478507996 > (325) 1 > (325) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.2500 0.0000 N 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 N 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 O 0 0 0 0 0 0 0.4300 0.7500 0.0000 N 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 N 0 0 0 0 0 0 2.1700 -1.2500 0.0000 Br 0 0 0 0 0 0 2.1700 0.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 2.2500 0.0000 O 0 0 0 0 0 0 3.0300 2.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 O 0 0 0 0 0 0 -3.0300 0.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 17 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 13 1 0 10 11 2 0 10 12 1 0 13 14 1 0 14 15 2 0 14 16 1 0 M END > (326) L150673 > (326) C11H11BrN4O3 > (326) 327.137512207031 > (326) > (326) 5 > (326) F > (326) 2 > (326) MyriaScreenII > (326) http://myriascreen.com/ > (326) n1(c(n(c2c(c1=O)nc(c(n2)Br)CC(=O)C)C)=O)C > (326) 7-bromo-1,3-dimethyl-6-(2-oxopropyl)-1,3-dihydropteridine-2,4-dione > (326) 7 > (326) 4 > (326) 2 > (326) -2.58268284797668 > (326) -2.13459944725037 > (326) 3 > (326) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.7300 1.5000 0.0000 N 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 3.0000 0.0000 O 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 N 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 2.6000 -3.0000 0.0000 C 0 0 0 0 0 0 3.4600 -2.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 N 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 3.4600 1.5000 0.0000 N 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 2 0 2 20 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 3 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (327) L151793 > (327) C17H17N5O > (327) 307.355072021484 > (327) > (327) 5 > (327) G > (327) 2 > (327) MyriaScreenII > (327) http://myriascreen.com/ > (327) n12c(nc3c(c1=O)cc(c(n3CCCCC)=N)C#N)cccc2 > (327) 2-imino-5-oxo-1-pentyl-1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyrimidine-3-c arbonitrile > (327) 6 > (327) 4 > (327) 4 > (327) -3.86696648597717 > (327) 1.54357302188873 > (327) 1 > (327) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.7300 1.5000 0.0000 N 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 3.0000 0.0000 O 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 N 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 2.6000 -3.0000 0.0000 C 0 0 0 0 0 0 0.8700 -3.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 N 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 3.4600 1.5000 0.0000 N 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 2 0 2 20 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 18 19 3 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (328) L152013 > (328) C17H17N5O > (328) 307.355072021484 > (328) > (328) 5 > (328) H > (328) 2 > (328) MyriaScreenII > (328) http://myriascreen.com/ > (328) n12c(nc3c(c1=O)cc(c(n3CCC(C)C)=N)C#N)cccc2 > (328) 2-imino-1-(3-methylbutyl)-5-oxo-1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyrim idine-3-carbonitrile > (328) 6 > (328) 4 > (328) 3 > (328) -3.86694431304932 > (328) 1.54355108737946 > (328) 1 > (328) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -1.7300 2.2500 0.0000 N 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 N 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 2.2500 0.0000 C 0 0 0 0 0 0 -0.8700 2.7500 0.0000 C 0 0 0 0 0 0 -0.8700 3.7500 0.0000 O 0 0 0 0 0 0 0.8700 2.7500 0.0000 C 0 0 0 0 0 0 1.7300 2.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 N 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 2.6000 -3.2500 0.0000 C 0 0 0 0 0 0 1.7300 -3.7500 0.0000 C 0 0 0 0 0 0 0.8700 -3.2500 0.0000 C 0 0 0 0 0 0 0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 N 0 0 0 0 0 0 2.6000 2.7500 0.0000 C 0 0 0 0 0 0 3.4600 2.2500 0.0000 N 0 0 0 0 0 0 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 2.2500 0.0000 C 0 0 0 0 0 0 -2.6000 2.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 26 1 0 2 3 2 0 2 23 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 21 1 0 10 11 1 0 10 20 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 21 22 3 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (329) L152048 > (329) C20H15N5O > (329) 341.372192382813 > (329) > (329) 5 > (329) A > (329) 3 > (329) MyriaScreenII > (329) http://myriascreen.com/ > (329) n12c(nc3c(c1=O)cc(c(n3CCc1ccccc1)=N)C#N)cccc2 > (329) 2-imino-5-oxo-1-(2-phenylethyl)-1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyrim idine-3-carbonitrile > (329) 6 > (329) 4 > (329) 2 > (329) -4.17009449005127 > (329) 1.95928001403809 > (329) 1 > (329) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 N 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 2.2500 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 3 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (330) L152498 > (330) C17H12FN > (330) 249.28742980957 > (330) > (330) 5 > (330) B > (330) 3 > (330) MyriaScreenII > (330) http://myriascreen.com/ > (330) c1ccc(cc1)/C=C\C=C(/C#N)c1ccc(cc1)F > (330) (2E,4E)-2-(4-fluorophenyl)-5-phenylpenta-2,4-dienenitrile > (330) 1 > (330) 4 > (330) 1 > (330) -4.75441360473633 > (330) 5.22765636444092 > (330) 0 > (330) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -2.2500 0.0000 N 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 2.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 3 0 13 14 2 0 13 18 1 0 14 15 1 0 14 19 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (331) L152528 > (331) C17H12BrN > (331) 310.193023681641 > (331) > (331) 5 > (331) C > (331) 3 > (331) MyriaScreenII > (331) http://myriascreen.com/ > (331) c1ccc(cc1)/C=C\C=C(/C#N)c1c(cccc1)Br > (331) (2E,4E)-2-(2-bromophenyl)-5-phenylpenta-2,4-dienenitrile > (331) 1 > (331) 4 > (331) 2 > (331) -5.07545518875122 > (331) 5.97683572769165 > (331) 0 > (331) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 2.1700 -2.5000 0.0000 N 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.5000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 0.4400 1.5000 0.0000 C 0 0 0 0 0 0 0.4400 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 3.0000 0.0000 F 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -3.0000 0.0000 C 0 0 0 0 0 0 -3.0400 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0400 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 21 1 0 3 4 2 0 3 18 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 3 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (332) L154504 > (332) C19H12FN > (332) 273.309417724609 > (332) > (332) 5 > (332) D > (332) 3 > (332) MyriaScreenII > (332) http://myriascreen.com/ > (332) c1c2c(c(cc1)/C=C(\C#N)c1ccc(cc1)F)cccc2 > (332) (2E)-2-(4-fluorophenyl)-3-naphthylprop-2-enenitrile > (332) 1 > (332) 4 > (332) 1 > (332) -5.06974649429321 > (332) 5.72963953018188 > (332) 0 > (332) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -2.0000 0.0000 N 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 0.4400 2.0000 0.0000 C 0 0 0 0 0 0 0.4400 1.0000 0.0000 C 0 0 0 0 0 0 3.0400 2.5000 0.0000 F 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0400 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0400 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 21 1 0 3 4 2 0 3 18 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 3 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (333) L154512 > (333) C19H12FN > (333) 273.309417724609 > (333) > (333) 5 > (333) E > (333) 3 > (333) MyriaScreenII > (333) http://myriascreen.com/ > (333) c1c2c(c(cc1)/C=C(\C#N)c1cc(ccc1)F)cccc2 > (333) (2E)-2-(3-fluorophenyl)-3-naphthylprop-2-enenitrile > (333) 1 > (333) 4 > (333) 2 > (333) -5.06817865371704 > (333) 5.71990919113159 > (333) 0 > (333) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -4.1900 1.2100 0.0000 O 0 0 0 0 0 0 -4.1900 0.2400 0.0000 C 0 0 0 0 0 0 -3.3500 -0.2400 0.0000 O 0 0 0 0 0 0 -2.5100 0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 1.6900 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 1.6900 0.0000 N 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 2.5100 -1.6900 0.0000 C 0 0 0 0 0 0 3.3500 -1.2100 0.0000 C 0 0 0 0 0 0 3.3500 -0.2400 0.0000 C 0 0 0 0 0 0 2.5100 0.2400 0.0000 C 0 0 0 0 0 0 4.1900 0.2400 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 3 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > (334) L154881 > (334) C16H10FNO2 > (334) 267.259338378906 > (334) > (334) 5 > (334) F > (334) 3 > (334) MyriaScreenII > (334) http://myriascreen.com/ > (334) O1COc2c1ccc(c2)/C=C(/C#N)c1cccc(c1)F > (334) 3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)(2Z)-2-(3-fluorophenyl)prop-2-enenitrile > (334) 3 > (334) 4 > (334) 2 > (334) -4.21792793273926 > (334) 3.60492014884949 > (334) 2 > (334) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -3.7700 1.2100 0.0000 O 0 0 0 0 0 0 -3.7700 0.2400 0.0000 C 0 0 0 0 0 0 -2.9300 -0.2400 0.0000 O 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 1.6900 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 1.6900 0.0000 N 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 2.9300 -1.6900 0.0000 C 0 0 0 0 0 0 3.7700 -1.2100 0.0000 C 0 0 0 0 0 0 3.7700 -0.2400 0.0000 C 0 0 0 0 0 0 2.9300 0.2400 0.0000 C 0 0 0 0 0 0 2.9300 1.2100 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 3 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (335) L154911 > (335) C16H10FNO2 > (335) 267.259338378906 > (335) > (335) 5 > (335) G > (335) 3 > (335) MyriaScreenII > (335) http://myriascreen.com/ > (335) O1COc2c1ccc(c2)/C=C(/C#N)c1ccccc1F > (335) 3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)(2Z)-2-(2-fluorophenyl)prop-2-enenitrile > (335) 3 > (335) 4 > (335) 2 > (335) -4.2419228553772 > (335) 3.67292904853821 > (335) 2 > (335) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -4.6200 1.2100 0.0000 O 0 0 0 0 0 0 -4.6200 0.2400 0.0000 C 0 0 0 0 0 0 -3.7800 -0.2400 0.0000 O 0 0 0 0 0 0 -2.9400 0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 1.7000 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 1.7000 0.0000 N 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 2.1000 0.2400 0.0000 C 0 0 0 0 0 0 3.7800 -1.7000 0.0000 O 0 0 0 0 0 0 4.6200 -1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 3 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 M END > (336) L154970 > (336) C17H13NO3 > (336) 279.295166015625 > (336) > (336) 5 > (336) H > (336) 3 > (336) MyriaScreenII > (336) http://myriascreen.com/ > (336) O1COc2c1ccc(c2)/C=C(/C#N)c1ccc(cc1)OC > (336) 3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)(2Z)-2-(4-methoxyphenyl)prop-2-enenitrile > (336) 4 > (336) 4 > (336) 1 > (336) -4.28639793395996 > (336) 3.49715852737427 > (336) 3 > (336) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -4.1900 1.2100 0.0000 O 0 0 0 0 0 0 -4.1900 0.2400 0.0000 C 0 0 0 0 0 0 -3.3500 -0.2400 0.0000 O 0 0 0 0 0 0 -2.5100 0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 1.6900 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 1.6900 0.0000 N 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 2.5100 -1.6900 0.0000 C 0 0 0 0 0 0 3.3500 -1.2100 0.0000 C 0 0 0 0 0 0 3.3500 -0.2400 0.0000 C 0 0 0 0 0 0 2.5100 0.2400 0.0000 C 0 0 0 0 0 0 4.1900 -1.6900 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 3 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (337) L155004 > (337) C16H10BrNO2 > (337) 328.164947509766 > (337) > (337) 5 > (337) A > (337) 4 > (337) MyriaScreenII > (337) http://myriascreen.com/ > (337) O1COc2c1ccc(c2)/C=C(/C#N)c1ccc(cc1)Br > (337) 3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)(2Z)-2-(4-bromophenyl)prop-2-enenitrile > (337) 3 > (337) 4 > (337) 1 > (337) -4.52714824676514 > (337) 4.3166618347168 > (337) 2 > (337) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -3.7700 1.2100 0.0000 O 0 0 0 0 0 0 -3.7700 0.2400 0.0000 C 0 0 0 0 0 0 -2.9300 -0.2400 0.0000 O 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 1.6900 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 1.6900 0.0000 N 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 2.9300 -1.6900 0.0000 C 0 0 0 0 0 0 3.7700 -1.2100 0.0000 C 0 0 0 0 0 0 3.7700 -0.2400 0.0000 C 0 0 0 0 0 0 2.9300 0.2400 0.0000 C 0 0 0 0 0 0 2.9300 1.2100 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 3 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (338) L155039 > (338) C16H10BrNO2 > (338) 328.164947509766 > (338) > (338) 5 > (338) B > (338) 4 > (338) MyriaScreenII > (338) http://myriascreen.com/ > (338) O1COc2c1ccc(c2)/C=C(/C#N)c1ccccc1Br > (338) 3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)(2Z)-2-(2-bromophenyl)prop-2-enenitrile > (338) 3 > (338) 4 > (338) 2 > (338) -4.54129981994629 > (338) 4.36459112167358 > (338) 2 > (338) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -4.2000 1.7000 0.0000 O 0 0 0 0 0 0 -4.2000 0.7300 0.0000 C 0 0 0 0 0 0 -3.3600 0.2400 0.0000 O 0 0 0 0 0 0 -2.5200 0.7300 0.0000 C 0 0 0 0 0 0 -2.5200 1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 2.1800 0.0000 C 0 0 0 0 0 0 -0.8400 1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 C 0 0 0 0 0 0 0.8400 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 2.1800 0.0000 N 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 3.3600 -0.7300 0.0000 C 0 0 0 0 0 0 3.3600 0.2400 0.0000 C 0 0 0 0 0 0 2.5200 0.7300 0.0000 C 0 0 0 0 0 0 4.2000 -1.2100 0.0000 Cl 0 0 0 0 0 0 2.5200 -2.1800 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 3 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (339) L155055 > (339) C16H9Cl2NO2 > (339) 318.158386230469 > (339) > (339) 5 > (339) C > (339) 4 > (339) MyriaScreenII > (339) http://myriascreen.com/ > (339) O1COc2c1ccc(c2)/C=C(/C#N)c1cc(c(cc1)Cl)Cl > (339) 3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)(2Z)-2-(3,4-dichlorophenyl)prop-2-enenitri le > (339) 3 > (339) 4 > (339) 2 > (339) -4.68782091140747 > (339) 4.68809032440186 > (339) 2 > (339) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.1600 0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 2.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 2.2500 0.0000 Cl 0 0 0 0 0 0 3.0300 -0.7500 0.0000 Cl 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 N 0 0 0 0 0 0 -3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -2.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 3 0 11 12 2 0 11 16 1 0 12 13 1 0 12 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 19 21 1 0 M END > (340) L156108 > (340) C17H14Cl2N2 > (340) 317.217041015625 > (340) > (340) 5 > (340) D > (340) 4 > (340) MyriaScreenII > (340) http://myriascreen.com/ > (340) c1c(ccc(c1)/C=C(/C#N)c1c(cccc1Cl)Cl)N(C)C > (340) (2Z)-2-(2,6-dichlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile > (340) 2 > (340) 4 > (340) 0 > (340) -5.19655418395996 > (340) 5.88244104385376 > (340) 0 > (340) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 N 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 20 1 0 3 4 2 0 3 17 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 3 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (341) L156329 > (341) C18H12N2 > (341) 256.306762695313 > (341) > (341) 5 > (341) E > (341) 4 > (341) MyriaScreenII > (341) http://myriascreen.com/ > (341) c1c2c(cc(c1)/C=C(/C#N)c1ncccc1)cccc2 > (341) (2Z)-3-(2-naphthyl)-2-(2-pyridyl)prop-2-enenitrile > (341) 2 > (341) 4 > (341) 2 > (341) -4.65398550033569 > (341) 4.41659069061279 > (341) 0 > (341) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 N 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 N 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 11 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 3 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (342) L156337 > (342) C18H12N2 > (342) 256.306762695313 > (342) > (342) 5 > (342) F > (342) 4 > (342) MyriaScreenII > (342) http://myriascreen.com/ > (342) c12cccc(c1cccc2)/C=C(/C#N)c1ncccc1 > (342) (2Z)-3-naphthyl-2-(2-pyridyl)prop-2-enenitrile > (342) 2 > (342) 4 > (342) 2 > (342) -4.66025590896606 > (342) 4.4381742477417 > (342) 0 > (342) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 2.0000 0.0000 O 0 0 0 0 0 0 -1.3000 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 N 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.5000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 O 0 0 0 0 0 0 -3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 19 1 0 4 5 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 3 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 M END > (343) L156418 > (343) C16H14N2O2 > (343) 266.299438476563 > (343) > (343) 5 > (343) G > (343) 4 > (343) MyriaScreenII > (343) http://myriascreen.com/ > (343) c1cc(cc(c1OC)/C=C(/C#N)c1ncccc1)OC > (343) (2Z)-3-(2,5-dimethoxyphenyl)-2-(2-pyridyl)prop-2-enenitrile > (343) 4 > (343) 4 > (343) 4 > (343) -4.1242527961731 > (343) 2.93879365921021 > (343) 2 > (343) 0 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -4.9900 1.9200 0.0000 C 0 0 0 0 0 0 -4.9900 0.9600 0.0000 C 0 0 0 0 0 0 -4.1600 0.4800 0.0000 C 0 0 0 0 0 0 -3.3300 0.9600 0.0000 C 0 0 0 0 0 0 -3.3300 1.9200 0.0000 C 0 0 0 0 0 0 -4.1600 2.4000 0.0000 C 0 0 0 0 0 0 -2.5000 0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 1.9200 0.0000 C 0 0 0 0 0 0 -0.8300 2.4000 0.0000 N 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 C 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.9600 0.0000 C 0 0 0 0 0 0 1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 3.3300 -0.9600 0.0000 C 0 0 0 0 0 0 3.3300 -1.9200 0.0000 C 0 0 0 0 0 0 4.1600 -2.4000 0.0000 C 0 0 0 0 0 0 4.9900 -1.9200 0.0000 C 0 0 0 0 0 0 4.9900 -0.9600 0.0000 C 0 0 0 0 0 0 4.1600 -0.4800 0.0000 C 0 0 0 0 0 0 5.8300 -0.4800 0.0000 O 0 0 0 0 0 0 6.6600 -0.9600 0.0000 C 0 0 0 0 0 0 6.6600 -1.9200 0.0000 O 0 0 0 0 0 0 1.6600 -1.9200 0.0000 C 0 0 0 0 0 0 0.8300 -2.4000 0.0000 N 0 0 0 0 0 0 -6.6600 0.9600 0.0000 O 0 0 0 0 0 0 -6.6600 1.9200 0.0000 C 0 0 0 0 0 0 -5.8300 2.4000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 32 1 0 2 3 1 0 2 30 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 3 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 2 0 17 28 1 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 28 29 3 0 30 31 1 0 31 32 1 0 M END > (344) L156531 > (344) C26H16N2O4 > (344) 420.424133300781 > (344) > (344) 5 > (344) H > (344) 4 > (344) MyriaScreenII > (344) http://myriascreen.com/ > (344) c12c(cc(cc1)/C=C(/C#N)c1ccc(cc1)/C(=C\c1ccc3c(c1)OCO3)C#N)OCO2 > (344) 3-(2H-benzo[d]1,3-dioxolen-5-yl)-2-[4-(2-(2H-benzo[d]1,3-dioxolen-5-yl)(1Z)-1- cyanovinyl)phenyl](2Z)prop-2-enenitrile > (344) 6 > (344) 4 > (344) 2 > (344) -5.39942359924316 > (344) 5.02683019638062 > (344) 4 > (344) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 3.7500 -0.9600 0.0000 C 0 0 0 0 0 0 3.7500 0.0000 0.0000 C 0 0 0 0 0 0 2.9200 0.4800 0.0000 C 0 0 0 0 0 0 2.0800 0.0000 0.0000 C 0 0 0 0 0 0 2.0800 -0.9600 0.0000 C 0 0 0 0 0 0 2.9200 -1.4400 0.0000 C 0 0 0 0 0 0 1.2500 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.0000 0.0000 S 0 0 0 0 0 0 -2.0800 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 1.4400 0.0000 N 0 0 0 0 0 0 -3.7500 1.4400 0.0000 C 0 0 0 0 0 0 -3.7500 0.4800 0.0000 C 0 0 0 0 0 0 -2.9200 0.0000 0.0000 N 0 0 0 0 0 0 -2.9200 -0.9600 0.0000 C 0 0 0 0 0 0 0.4200 -0.9600 0.0000 O 0 0 0 0 0 0 2.9200 1.4400 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 18 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 M END > (345) L157376 > (345) C12H12BrN3OS > (345) 326.216888427734 > (345) > (345) 5 > (345) A > (345) 5 > (345) MyriaScreenII > (345) http://myriascreen.com/ > (345) c1cc(c(cc1)NC(CSc1nccn1C)=O)Br > (345) N-(2-bromophenyl)-2-(1-methylimidazol-2-ylthio)acetamide > (345) 4 > (345) 4 > (345) 3 > (345) -4.2663197517395 > (345) 3.77032732963562 > (345) 1 > (345) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 N 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 N 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 2.5000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.5000 0.0000 F 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 M END > (346) L157589 > (346) C14H9BrFN3 > (346) 318.148071289063 > (346) > (346) 5 > (346) B > (346) 5 > (346) MyriaScreenII > (346) http://myriascreen.com/ > (346) c12c(ncnc1Nc1ccc(cc1)F)ccc(c2)Br > (346) (6-bromoquinazolin-4-yl)(4-fluorophenyl)amine > (346) 3 > (346) 4 > (346) 0 > (346) -4.11741971969604 > (346) 3.11234164237976 > (346) 0 > (346) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 N 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 N 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 N 0 0 0 0 0 0 3.9000 1.0000 0.0000 O 0 0 0 0 0 0 3.0300 -0.5000 0.0000 O 0 0 0 0 0 0 -2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 14 15 2 0 14 16 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 M CHG 2 14 1 16 -1 M END > (347) L157600 > (347) C14H9BrN4O2 > (347) 345.155212402344 > (347) > (347) 5 > (347) C > (347) 5 > (347) MyriaScreenII > (347) http://myriascreen.com/ > (347) c12c(ncnc1Nc1cc(ccc1)[N+](=O)[O-])ccc(c2)Br > (347) (6-bromoquinazolin-4-yl)(3-nitrophenyl)amine > (347) 6 > (347) 4 > (347) 0 > (347) -4.10854148864746 > (347) 2.81456828117371 > (347) 2 > (347) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.2300 0.4800 0.0000 C 0 0 0 0 0 0 -1.2300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4100 -0.9500 0.0000 O 0 0 0 0 0 0 0.4100 -0.4800 0.0000 N 0 0 0 0 0 0 0.4100 0.4800 0.0000 C 0 0 0 0 0 0 1.2300 0.9500 0.0000 C 0 0 0 0 0 0 2.0600 0.4800 0.0000 C 0 0 0 0 0 0 2.8800 0.9500 0.0000 O 0 0 0 0 0 0 2.0600 -0.4800 0.0000 O 0 0 0 0 0 0 -2.0600 -0.9500 0.0000 C 0 0 0 0 0 0 -2.8800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.8800 0.4800 0.0000 C 0 0 0 0 0 0 -2.0600 0.9500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 M END > (348) L157759 > (348) C9H7NO3 > (348) 177.159515380859 > (348) > (348) 5 > (348) D > (348) 5 > (348) MyriaScreenII > (348) http://myriascreen.com/ > (348) c12c(onc2CC(=O)O)cccc1 > (348) 2-benzo[d]isoxazol-3-ylacetic acid > (348) 4 > (348) 4 > (348) 3 > (348) -3.03813076019287 > (348) 1.42680323123932 > (348) 3 > (348) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 N 0 0 0 0 0 0 -1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 0.4800 0.0000 N 0 0 0 0 0 0 -0.8300 0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 1.9100 0.0000 O 0 0 0 0 0 0 -2.4800 0.9600 0.0000 C 0 0 0 0 0 0 -2.4800 -0.9600 0.0000 O 0 0 0 0 0 0 -0.8300 -1.9100 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 N 0 0 0 0 0 0 1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 1.6600 0.4800 0.0000 N 0 0 0 0 0 0 2.4800 0.9600 0.0000 C 0 0 0 0 0 0 2.4800 -0.9600 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 1 0 M END > (349) L158399 > (349) C8H9ClN4O2 > (349) 228.637924194336 > (349) > (349) 5 > (349) E > (349) 5 > (349) MyriaScreenII > (349) http://myriascreen.com/ > (349) c12c(n(c(n(c1=O)C)=O)C)nc(n2C)Cl > (349) 8-chloro-1,3,7-trimethyl-1,3,7-trihydropurine-2,6-dione > (349) 6 > (349) 4 > (349) 0 > (349) -3.05072569847107 > (349) 0.386099547147751 > (349) 2 > (349) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.3100 -2.0100 0.0000 N 0 0 0 0 0 0 -2.1300 -1.4100 0.0000 C 0 0 0 0 0 0 -1.8200 -0.4500 0.0000 C 0 0 0 0 0 0 -0.8100 -0.4500 0.0000 C 0 0 0 0 0 0 -0.4900 -1.4100 0.0000 C 0 0 0 0 0 0 0.3800 -1.9200 0.0000 C 0 0 0 0 0 0 1.2500 -1.4100 0.0000 O 0 0 0 0 0 0 2.1300 -1.9200 0.0000 C 0 0 0 0 0 0 3.0000 -1.4100 0.0000 C 0 0 0 0 0 0 0.3800 -2.9300 0.0000 O 0 0 0 0 0 0 -0.6000 0.5200 0.0000 C 0 0 0 0 0 0 0.3500 0.7300 0.0000 C 0 0 0 0 0 0 0.3500 1.7400 0.0000 C 0 0 0 0 0 0 -0.6300 1.9600 0.0000 C 0 0 0 0 0 0 -0.8400 2.9300 0.0000 C 0 0 0 0 0 0 -1.8500 2.9300 0.0000 C 0 0 0 0 0 0 -2.0700 1.9600 0.0000 C 0 0 0 0 0 0 -3.0000 1.7100 0.0000 C 0 0 0 0 0 0 -3.0000 0.7300 0.0000 C 0 0 0 0 0 0 -2.0400 0.5200 0.0000 C 0 0 0 0 0 0 -3.0000 -1.9200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 21 1 0 3 4 1 0 3 20 1 0 4 5 2 0 4 11 1 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (350) L158623 > (350) C18H29NO2 > (350) 291.433807373047 > (350) > (350) 5 > (350) F > (350) 5 > (350) MyriaScreenII > (350) http://myriascreen.com/ > (350) [nH]1c(c2c(c1C(OCC)=O)CCCCCCCCCC2)C > (350) ethyl 3-methyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[2,1-c]pyrrolecarbo xylate > (350) 3 > (350) 3 > (350) 3 > (350) -5.22575044631958 > (350) 6.26731300354004 > (350) 2 > (350) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.5600 0.0000 C 0 0 0 0 0 0 -0.8700 -0.4400 0.0000 C 0 0 0 0 0 0 0.0000 -0.9400 0.0000 C 0 0 0 0 0 0 0.8700 -0.4400 0.0000 C 0 0 0 0 0 0 0.8700 0.5600 0.0000 C 0 0 0 0 0 0 0.0000 1.0600 0.0000 C 0 0 0 0 0 0 -0.5000 1.9200 0.0000 O 0 0 0 0 0 0 0.4900 1.9400 0.0000 C 0 0 0 0 0 0 1.4800 1.9400 0.0000 C 0 0 0 0 0 0 1.7300 1.0600 0.0000 C 0 0 0 0 0 0 2.6000 0.5600 0.0000 C 0 0 0 0 0 0 2.6000 -0.4400 0.0000 C 0 0 0 0 0 0 1.7300 -0.9400 0.0000 C 0 0 0 0 0 0 0.0000 -1.9400 0.0000 O 0 0 0 0 0 0 -1.7300 -0.9400 0.0000 C 0 0 0 0 0 0 -2.6000 -0.4400 0.0000 C 0 0 0 0 0 0 -2.6000 0.5600 0.0000 C 0 0 0 0 0 0 -1.7300 1.0600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 14 2 0 4 5 2 0 4 13 1 0 5 6 1 0 5 10 1 0 6 7 1 0 6 8 1 0 8 9 3 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (351) L158690 > (351) C16H10O2 > (351) 234.254196166992 > (351) > (351) 5 > (351) G > (351) 5 > (351) MyriaScreenII > (351) http://myriascreen.com/ > (351) c12c(C(c3c(C1(O)C#C)cccc3)=O)cccc2 > (351) 10-ethynyl-10-hydroxy-10-hydroanthracen-9-one > (351) 2 > (351) 4 > (351) 1 > (351) -3.84984111785889 > (351) 2.82055902481079 > (351) 2 > (351) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 20 0 0 0 0 0 0 0 0999 V2000 1.2700 -0.2400 0.0000 C 0 0 0 0 0 0 1.2700 0.7300 0.0000 C 0 0 0 0 0 0 2.1100 1.2200 0.0000 C 0 0 0 0 0 0 2.9600 0.7300 0.0000 C 0 0 0 0 0 0 2.9600 -0.2400 0.0000 C 0 0 0 0 0 0 2.4700 -1.0900 0.0000 C 0 0 0 0 0 0 1.7200 -0.8400 0.0000 C 0 0 0 0 0 0 0.7800 -1.0900 0.0000 C 0 0 0 0 0 0 1.7200 0.1400 0.0000 C 0 0 0 0 0 0 2.2100 -0.5000 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2700 1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 1.7100 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 S 0 0 0 0 0 0 -0.4200 2.6800 0.0000 C 0 0 0 0 0 0 -1.2700 3.1700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 10 1 0 1 11 1 0 2 3 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 7 9 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 M END > (352) L158917 > (352) C15H18OS > (352) 246.373321533203 > (352) > (352) 5 > (352) H > (352) 5 > (352) MyriaScreenII > (352) http://myriascreen.com/ > (352) C12(CC3CC(CC(C1)C3)C2)c1ccc(s1)C=O > (352) 5-adamantanylthiophene-2-carbaldehyde > (352) 1 > (352) 4 > (352) 1 > (352) -4.77293872833252 > (352) 5.43897342681885 > (352) 1 > (352) 0 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 1.2200 0.0000 0.0000 N 0 0 0 0 0 0 0.4100 0.4700 0.0000 C 0 0 0 0 0 0 0.4100 1.4100 0.0000 N 0 0 0 0 0 0 2.0300 1.4100 0.0000 N 0 0 0 0 0 0 2.0200 0.4700 0.0000 N 0 0 0 0 0 0 -0.4100 0.0000 0.0000 N 0 0 0 0 0 0 -1.2200 0.4700 0.0000 C 0 0 0 0 0 0 -2.0300 0.0000 0.0000 C 0 0 0 0 0 0 -1.2200 1.4100 0.0000 O 0 0 0 0 0 0 1.2200 -0.9400 0.0000 C 0 0 0 0 0 0 2.0300 -1.4100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 1 0 M END > (353) L159069 > (353) C5H9N5O > (353) 155.159561157227 > (353) > (353) 5 > (353) A > (353) 6 > (353) MyriaScreenII > (353) http://myriascreen.com/ > (353) n1(c(nnn1)NC(C)=O)CC > (353) N-(1-ethyl-1,2,3,4-tetraazol-5-yl)acetamide > (353) 6 > (353) 4 > (353) 1 > (353) -2.33199286460876 > (353) -0.701243460178375 > (353) 1 > (353) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -4.1000 0.4800 0.0000 S 0 0 0 0 0 0 -4.9200 0.9500 0.0000 C 0 0 0 0 0 0 -4.9200 1.9000 0.0000 C 0 0 0 0 0 0 -3.2800 1.9000 0.0000 C 0 0 0 0 0 0 -3.2800 0.9500 0.0000 C 0 0 0 0 0 0 -2.4600 0.4700 0.0000 C 0 0 0 0 0 0 -1.6400 0.9500 0.0000 N 0 0 0 0 0 0 -0.8200 0.4700 0.0000 C 0 0 0 0 0 0 0.0000 0.9400 0.0000 C 0 0 0 0 0 0 0.8200 0.4700 0.0000 C 0 0 0 0 0 0 0.8200 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 -0.4800 0.0000 C 0 0 0 0 0 0 1.6400 -0.9500 0.0000 N 0 0 0 0 0 0 2.4600 -0.4800 0.0000 C 0 0 0 0 0 0 2.4600 0.4700 0.0000 C 0 0 0 0 0 0 3.2800 0.9400 0.0000 N 0 0 0 0 0 0 3.2800 -0.9500 0.0000 C 0 0 0 0 0 0 3.2800 -1.9000 0.0000 C 0 0 0 0 0 0 4.9200 -1.9000 0.0000 C 0 0 0 0 0 0 4.9200 -0.9500 0.0000 C 0 0 0 0 0 0 4.1000 -0.4800 0.0000 S 0 0 0 0 0 0 -2.4600 -0.4700 0.0000 C 0 0 0 0 0 0 -3.2900 -0.9400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 23 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 15 16 1 0 15 18 1 0 16 17 3 0 18 19 2 0 18 22 1 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 3 0 M END > (354) L159077 > (354) C18H14N4S2 > (354) 350.468109130859 > (354) > (354) 5 > (354) B > (354) 6 > (354) MyriaScreenII > (354) http://myriascreen.com/ > (354) s1cccc1C(Nc1ccc(cc1)NC(C#N)c1cccs1)C#N > (354) 2-({4-[(cyano-2-thienylmethyl)amino]phenyl}amino)-2-(2-thienyl)ethanenitrile > (354) 4 > (354) 4 > (354) 4 > (354) -4.37867832183838 > (354) 3.07084131240845 > (354) 0 > (354) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -2.0200 1.4000 0.0000 C 0 0 0 0 0 0 -2.0200 0.4700 0.0000 N 0 0 0 0 0 0 -1.2100 0.0000 0.0000 C 0 0 0 0 0 0 -0.4000 0.4700 0.0000 C 0 0 0 0 0 0 -0.4000 1.4000 0.0000 C 0 0 0 0 0 0 -1.2100 1.8700 0.0000 N 0 0 0 0 0 0 -1.2100 2.8000 0.0000 C 0 0 0 0 0 0 1.2100 1.4000 0.0000 N 0 0 0 0 0 0 1.2100 0.4700 0.0000 C 0 0 0 0 0 0 0.4000 0.0000 0.0000 N 0 0 0 0 0 0 0.4000 -0.9300 0.0000 C 0 0 0 0 0 0 1.2100 -1.4000 0.0000 C 0 0 0 0 0 0 1.2100 -2.3400 0.0000 N 0 0 0 0 0 0 2.0200 -2.8000 0.0000 C 0 0 0 0 0 0 2.8300 -2.3400 0.0000 C 0 0 0 0 0 0 2.0200 -0.9300 0.0000 N 0 0 0 0 0 0 -1.2100 -0.9300 0.0000 O 0 0 0 0 0 0 -2.8300 0.0000 0.0000 C 0 0 0 0 0 0 -2.8300 1.8700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 2 0 2 3 1 0 2 18 1 0 3 4 1 0 3 17 2 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (355) L159174 > (355) C11H12N6O2 > (355) 260.255523681641 > (355) > (355) 5 > (355) C > (355) 6 > (355) MyriaScreenII > (355) http://myriascreen.com/ > (355) c1(n(c(c2c(n1C)ncn2Cc1[nH]ccn1)=O)C)=O > (355) 7-(imidazol-2-ylmethyl)-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione > (355) 8 > (355) 4 > (355) 1 > (355) -3.07929944992065 > (355) -5.26305139064789E-02 > (355) 2 > (355) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.4200 1.4400 0.0000 N 0 0 0 0 0 0 -1.2500 1.9200 0.0000 C 0 0 0 0 0 0 -1.2500 2.8800 0.0000 N 0 0 0 0 0 0 0.4200 2.8800 0.0000 N 0 0 0 0 0 0 0.4100 1.9200 0.0000 N 0 0 0 0 0 0 -2.0800 1.4400 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.0000 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4400 0.0000 C 0 0 0 0 0 0 0.4200 -0.9600 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 1.2500 0.4800 0.0000 O 0 0 0 0 0 0 2.0800 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4000 0.0000 N 0 0 0 0 0 0 0.4200 -2.8800 0.0000 O 0 0 0 0 0 0 -1.2500 -2.8800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 7 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 1 0 15 16 1 0 15 17 2 0 M CHG 2 15 1 16 -1 M END > (356) L159441 > (356) C9H9N5O3 > (356) 235.202362060547 > (356) > (356) 5 > (356) D > (356) 6 > (356) MyriaScreenII > (356) http://myriascreen.com/ > (356) n1(c(nnn1)C)c1ccc(cc1OC)[N+]([O-])=O > (356) 2-methoxy-1-(5-methyl(1,2,3,4-tetraazolyl))-4-nitrobenzene > (356) 8 > (356) 4 > (356) 1 > (356) -3.41710615158081 > (356) 1.70030689239502 > (356) 3 > (356) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.9200 0.4800 0.0000 N 0 0 0 0 0 0 -2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 N 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 1.9300 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 1.2500 -0.9600 0.0000 O 0 0 0 0 0 0 2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 2.9200 -0.9600 0.0000 C 0 0 0 0 0 0 3.7500 -0.4800 0.0000 C 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 -1.9300 0.0000 C 0 0 0 0 0 0 -3.7500 -0.9600 0.0000 O 0 0 0 0 0 0 -3.7500 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 3 16 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (357) L159514 > (357) C11H16N4O3 > (357) 252.273193359375 > (357) > (357) 5 > (357) E > (357) 6 > (357) MyriaScreenII > (357) http://myriascreen.com/ > (357) n1(c(n(c2c(c1=O)n(c(n2)OCCC)C)C)=O)C > (357) 1,3,7-trimethyl-8-propoxy-1,3,7-trihydropurine-2,6-dione > (357) 7 > (357) 4 > (357) 3 > (357) -3.33212471008301 > (357) 0.653749227523804 > (357) 3 > (357) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.4200 -1.2000 0.0000 N 0 0 0 0 0 0 -0.4200 -0.7200 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2500 0.2400 0.0000 N 0 0 0 0 0 0 1.2500 -0.7200 0.0000 C 0 0 0 0 0 0 2.0800 -1.2100 0.0000 O 0 0 0 0 0 0 2.0900 0.7200 0.0000 C 0 0 0 0 0 0 2.9200 0.2400 0.0000 C 0 0 0 0 0 0 3.7500 0.7200 0.0000 C 0 0 0 0 0 0 3.7500 1.6900 0.0000 C 0 0 0 0 0 0 2.9200 2.1700 0.0000 C 0 0 0 0 0 0 2.0900 1.6900 0.0000 C 0 0 0 0 0 0 -1.2500 0.7200 0.0000 O 0 0 0 0 0 0 -1.2500 -1.2000 0.0000 C 0 0 0 0 0 0 -2.0900 -0.7200 0.0000 C 0 0 0 0 0 0 -2.9200 -1.2000 0.0000 C 0 0 0 0 0 0 -3.7500 -0.7200 0.0000 O 0 0 0 0 0 0 -2.9200 -2.1700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 14 1 0 3 4 1 0 3 13 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 M END > (358) L159573 > (358) C12H12N2O4 > (358) 248.238357543945 > (358) > (358) 5 > (358) F > (358) 6 > (358) MyriaScreenII > (358) http://myriascreen.com/ > (358) N1C(C(N(C1=O)c1ccccc1)=O)CCC(O)=O > (358) 3-(2,5-dioxo-1-phenyl-1,3-diazolidin-4-yl)propanoic acid > (358) 6 > (358) 4 > (358) 4 > (358) -3.03789734840393 > (358) 0.57054340839386 > (358) 4 > (358) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 22 0 0 1 0 0 0 0 0999 V2000 -0.5000 1.3000 0.0000 O 0 0 0 0 0 0 -1.5000 1.3000 0.0000 C 0 0 1 0 0 0 -2.1500 1.3000 0.0000 H 0 0 0 0 0 0 -2.0000 0.4300 0.0000 C 0 0 2 0 0 0 -2.3300 -0.1300 0.0000 H 0 0 0 0 0 0 -1.5000 -0.4300 0.0000 C 0 0 1 0 0 0 -1.1700 -1.0000 0.0000 H 0 0 0 0 0 0 -0.5000 -0.4300 0.0000 C 0 0 2 0 0 0 0.1500 -0.4300 0.0000 H 0 0 0 0 0 0 0.0000 0.4300 0.0000 C 0 0 1 0 0 0 0.3300 -0.1300 0.0000 H 0 0 0 0 0 0 1.0000 0.4300 0.0000 O 0 0 0 0 0 0 0.0000 -1.3000 0.0000 N 0 0 0 0 0 0 1.0000 -1.3000 0.0000 C 0 0 0 0 0 0 1.5000 -2.1700 0.0000 O 0 0 0 0 0 0 2.5000 -2.1700 0.0000 C 0 0 0 0 0 0 3.0000 -1.3000 0.0000 C 0 0 0 0 0 0 1.5000 -0.4300 0.0000 O 0 0 0 0 0 0 -2.0000 -1.3000 0.0000 O 0 0 0 0 0 0 -3.0000 0.4300 0.0000 O 0 0 0 0 0 0 -2.0000 2.1700 0.0000 C 0 0 0 0 0 0 -3.0000 2.1700 0.0000 O 0 0 0 0 0 0 2 1 1 0 10 1 1 0 2 3 1 6 2 4 1 0 2 21 1 0 4 5 1 1 4 6 1 0 4 20 1 0 6 7 1 6 6 8 1 0 6 19 1 0 8 9 1 1 8 10 1 0 8 13 1 0 10 11 1 6 10 12 1 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 1 0 21 22 1 0 M END > (359) L159638 > (359) C9H17NO7 > (359) 251.236526489258 > (359) > (359) 5 > (359) G > (359) 6 > (359) MyriaScreenII > (359) http://myriascreen.com/ > (359) O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)NC(OCC)=O)O)O)CO > (359) N-[(5S,2R,3R,4R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydropy ran-3-yl)]ethoxycarboxamide > (359) 8 > (359) 4 > (359) 3 > (359) -1.65374064445496 > (359) -3.2550938129425 > (359) 7 > (359) 5 $$$$ 12131116032D http://www.chemnavigator.com 21 21 0 0 1 0 0 0 0 0999 V2000 -0.2500 1.3000 0.0000 O 0 0 0 0 0 0 -1.2500 1.3000 0.0000 C 0 0 1 0 0 0 -1.9000 1.3000 0.0000 H 0 0 0 0 0 0 -1.7500 0.4300 0.0000 C 0 0 2 0 0 0 -2.0700 -0.1300 0.0000 H 0 0 0 0 0 0 -1.2500 -0.4300 0.0000 C 0 0 1 0 0 0 -0.9300 -1.0000 0.0000 H 0 0 0 0 0 0 -0.2500 -0.4300 0.0000 C 0 0 2 0 0 0 0.4000 -0.4300 0.0000 H 0 0 0 0 0 0 0.2500 0.4300 0.0000 C 0 0 1 0 0 0 0.5700 -0.1300 0.0000 H 0 0 0 0 0 0 1.2500 0.4300 0.0000 O 0 0 0 0 0 0 0.2500 -1.3000 0.0000 N 0 0 0 0 0 0 1.2500 -1.3000 0.0000 C 0 0 0 0 0 0 1.7500 -2.1700 0.0000 O 0 0 0 0 0 0 2.7500 -2.1700 0.0000 C 0 0 0 0 0 0 1.7500 -0.4300 0.0000 O 0 0 0 0 0 0 -1.7500 -1.3000 0.0000 O 0 0 0 0 0 0 -2.7500 0.4300 0.0000 O 0 0 0 0 0 0 -1.7500 2.1700 0.0000 C 0 0 0 0 0 0 -2.7500 2.1700 0.0000 O 0 0 0 0 0 0 2 1 1 0 10 1 1 0 2 3 1 6 2 4 1 0 2 20 1 0 4 5 1 1 4 6 1 0 4 19 1 0 6 7 1 6 6 8 1 0 6 18 1 0 8 9 1 1 8 10 1 0 8 13 1 0 10 11 1 6 10 12 1 0 13 14 1 0 14 15 1 0 14 17 2 0 15 16 1 0 20 21 1 0 M END > (360) L159646 > (360) C8H15NO7 > (360) 237.20964050293 > (360) > (360) 5 > (360) H > (360) 6 > (360) MyriaScreenII > (360) http://myriascreen.com/ > (360) O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)NC(OC)=O)O)O)CO > (360) N-[(5S,2R,3R,4R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydropy ran-3-yl)]methoxycarboxamide > (360) 8 > (360) 4 > (360) 2 > (360) -1.42262530326843 > (360) -3.75228357315063 > (360) 7 > (360) 5 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 2.1800 -0.2700 0.0000 C 0 0 0 0 0 0 2.1900 0.7200 0.0000 C 0 0 0 0 0 0 3.0500 1.2200 0.0000 C 0 0 0 0 0 0 3.9100 0.7200 0.0000 C 0 0 0 0 0 0 3.9100 -0.2800 0.0000 C 0 0 0 0 0 0 3.0400 -0.7800 0.0000 C 0 0 0 0 0 0 4.7700 -0.7800 0.0000 C 0 0 0 0 0 0 1.3100 0.2400 0.0000 N 0 0 0 0 0 0 0.4500 0.7500 0.0000 C 0 0 0 0 0 0 -0.4200 0.2600 0.0000 C 0 0 0 0 0 0 -1.2800 0.7700 0.0000 N 0 0 0 0 0 0 -2.1500 0.2800 0.0000 C 0 0 0 0 0 0 -2.1600 -0.7200 0.0000 C 0 0 0 0 0 0 -3.0400 -1.2100 0.0000 C 0 0 0 0 0 0 -3.9000 -0.7000 0.0000 C 0 0 0 0 0 0 -4.7700 -1.1900 0.0000 C 0 0 0 0 0 0 -3.8900 0.3100 0.0000 C 0 0 0 0 0 0 -3.0200 0.8000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2200 0.0000 C 0 0 0 0 0 0 1.3100 -0.7700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 8 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 18 2 0 13 14 2 0 13 19 1 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 M END > (361) ST007527 > (361) C18H24N2 > (361) 268.402038574219 > (361) > (361) 5 > (361) A > (361) 7 > (361) MyriaScreenII > (361) http://myriascreen.com/ > (361) c1(c(ccc(c1)C)NCCNc1c(cc(cc1)C)C)C > (361) (2,4-dimethylphenyl){2-[(2,4-dimethylphenyl)amino]ethyl}amine > (361) 2 > (361) 4 > (361) 3 > (361) -5.03270387649536 > (361) 5.80483913421631 > (361) 0 > (361) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -5.0100 0.0300 0.0000 C 0 0 0 0 0 0 -3.9900 0.0200 0.0000 C 0 0 0 0 0 0 -3.5000 -0.8500 0.0000 C 0 0 0 0 0 0 -2.5100 -0.8500 0.0000 C 0 0 0 0 0 0 -2.0100 0.0100 0.0000 C 0 0 0 0 0 0 -2.5100 0.8800 0.0000 C 0 0 0 0 0 0 -3.5000 0.8800 0.0000 C 0 0 0 0 0 0 -1.0100 0.0100 0.0000 N 0 0 0 0 0 0 -0.5000 -0.8600 0.0000 C 0 0 0 0 0 0 0.4900 -0.8600 0.0000 C 0 0 0 0 0 0 0.9900 0.0100 0.0000 N 0 0 0 0 0 0 2.0000 0.0100 0.0000 C 0 0 0 0 0 0 2.4900 -0.8600 0.0000 C 0 0 0 0 0 0 3.5000 -0.8800 0.0000 C 0 0 0 0 0 0 4.0100 -0.0100 0.0000 C 0 0 0 0 0 0 5.0100 -0.0100 0.0000 C 0 0 0 0 0 0 3.5100 0.8600 0.0000 C 0 0 0 0 0 0 2.5000 0.8600 0.0000 C 0 0 0 0 0 0 0.5000 0.8700 0.0000 C 0 0 0 0 0 0 -0.5000 0.8800 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 20 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 19 1 0 12 13 2 0 12 18 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 19 20 1 0 M END > (362) ST007531 > (362) C18H22N2 > (362) 266.386169433594 > (362) > (362) 5 > (362) B > (362) 7 > (362) MyriaScreenII > (362) http://myriascreen.com/ > (362) Cc1ccc(N2CCN(c3ccc(cc3)C)CC2)cc1 > (362) 1,4-bis(4-methylphenyl)piperazine > (362) 2 > (362) 4 > (362) 0 > (362) -5.12670373916626 > (362) 5.75958108901978 > (362) 0 > (362) 0 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 -0.0100 -0.8600 0.0000 C 0 0 0 0 0 0 1.0000 -0.8700 0.0000 C 0 0 0 0 0 0 1.5000 0.0000 0.0000 N 0 0 0 0 0 0 1.0000 0.8700 0.0000 C 0 0 0 0 0 0 0.0000 0.8700 0.0000 N 0 0 0 0 0 0 -0.5000 0.0100 0.0000 C 0 0 0 0 0 0 -1.5000 0.0200 0.0000 N 0 0 0 0 0 0 1.5000 1.7300 0.0000 O 0 0 0 0 0 0 1.4900 -1.7300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 M END > (363) ST007556 > (363) C4H5N3O2 > (363) 127.102722167969 > (363) > (363) 5 > (363) C > (363) 7 > (363) MyriaScreenII > (363) http://myriascreen.com/ > (363) c1c(O)nc(nc1N)O > (363) 6-aminopyrimidine-2,4-diol > (363) 5 > (363) 4 > (363) 2 > (363) -1.69170022010803 > (363) -1.46996116638184 > (363) 2 > (363) 4 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 3.4900 1.4100 0.0000 C 0 0 0 0 0 0 2.6400 1.9200 0.0000 C 0 0 0 0 0 0 1.7700 1.4500 0.0000 C 0 0 0 0 0 0 1.7400 0.4800 0.0000 N 0 0 0 0 0 0 0.8600 -0.0100 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 -0.8600 -0.0100 0.0000 N 0 0 0 0 0 0 -1.7400 0.4900 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.9900 0.0000 C 0 0 0 0 0 0 -3.4600 0.4900 0.0000 C 0 0 0 0 0 0 -3.4600 1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.9800 0.0000 C 0 0 0 0 0 0 -1.7400 1.5000 0.0000 C 0 0 0 0 0 0 -0.8800 1.9800 0.0000 C 0 0 0 0 0 0 -0.8800 -1.0000 0.0000 S 0 0 0 0 0 0 -1.7400 -1.5000 0.0000 C 0 0 0 0 0 0 0.1300 -1.0000 0.0000 O 0 0 0 0 0 0 -0.3300 -1.9800 0.0000 O 0 0 0 0 0 0 0.8600 -1.0000 0.0000 O 0 0 0 0 0 0 2.5800 -0.0500 0.0000 C 0 0 0 0 0 0 3.4600 0.4100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 22 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 20 2 0 6 7 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 14 2 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 16 17 1 0 16 18 2 0 16 19 2 0 21 22 1 0 M END > (364) ST008029 > (364) C16H24N2O3S > (364) 324.444244384766 > (364) > (364) 5 > (364) D > (364) 7 > (364) MyriaScreenII > (364) http://myriascreen.com/ > (364) C1CCN(C(CN(S(=O)(=O)C)c2c(cccc2C)C)=O)CC1 > (364) 2-[(2,6-dimethylphenyl)(methylsulfonyl)amino]-1-piperidylethan-1-one > (364) 5 > (364) 4 > (364) 2 > (364) -4.37106513977051 > (364) 2.68289852142334 > (364) 3 > (364) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -1.3100 -0.8700 0.0000 C 0 0 0 0 0 0 -0.8000 -0.0100 0.0000 C 0 0 0 0 0 0 -1.3200 0.8600 0.0000 C 0 0 0 0 0 0 -2.3200 0.8600 0.0000 C 0 0 0 0 0 0 -2.8400 -0.0100 0.0000 C 0 0 0 0 0 0 -2.3100 -0.8700 0.0000 C 0 0 0 0 0 0 -3.8300 -0.0100 0.0000 C 0 0 0 0 0 0 -4.3400 -0.8800 0.0000 O 0 0 0 0 0 0 -4.2300 0.8600 0.0000 O 0 0 0 0 0 0 -5.2300 0.9600 0.0000 C 0 0 0 0 0 0 -0.8500 1.7300 0.0000 N 0 0 0 0 0 0 -1.3800 2.5800 0.0000 O 0 0 0 0 0 0 0.1400 1.7300 0.0000 O 0 0 0 0 0 0 0.2000 -0.0100 0.0000 N 0 0 0 0 0 0 0.6900 0.8600 0.0000 C 0 0 0 0 0 0 1.6900 0.8600 0.0000 C 0 0 0 0 0 0 2.2000 0.0000 0.0000 N 0 0 0 0 0 0 3.2000 0.0000 0.0000 C 0 0 0 0 0 0 3.6900 0.8600 0.0000 C 0 0 0 0 0 0 4.7100 0.8700 0.0000 C 0 0 0 0 0 0 5.2300 0.0100 0.0000 C 0 0 0 0 0 0 4.7100 -0.8600 0.0000 C 0 0 0 0 0 0 3.6900 -0.8600 0.0000 C 0 0 0 0 0 0 3.1700 -1.7200 0.0000 O 0 0 0 0 0 0 2.1800 -1.6900 0.0000 C 0 0 0 0 0 0 1.7000 -0.8600 0.0000 C 0 0 0 0 0 0 0.7000 -0.8600 0.0000 C 0 0 0 0 0 0 -0.8300 -1.7300 0.0000 N 0 0 0 0 0 0 -1.3600 -2.6100 0.0000 O 0 0 0 0 0 0 0.1700 -1.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 28 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 11 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 11 12 2 0 11 13 1 0 14 15 1 0 14 27 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 26 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 26 27 1 0 28 29 2 0 28 30 1 0 M CHG 4 11 1 13 -1 28 1 30 -1 M END > (365) ST008242 > (365) C19H20N4O7 > (365) 416.390563964844 > (365) > (365) 5 > (365) E > (365) 7 > (365) MyriaScreenII > (365) http://myriascreen.com/ > (365) c1(c(c([N+]([O-])=O)cc(c1)C(=O)OC)N1CCN(CC1)c1c(OC)cccc1)[N+]([O-])=O > (365) methyl 4-[4-(2-methoxyphenyl)piperazinyl]-3,5-dinitrobenzoate > (365) 11 > (365) 4 > (365) 2 > (365) -4.98916578292847 > (365) 4.16164970397949 > (365) 7 > (365) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 4.3200 -0.9900 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 2.5900 -1.0000 0.0000 C 0 0 0 0 0 0 1.7100 -0.5100 0.0000 C 0 0 0 0 0 0 1.7100 0.5000 0.0000 C 0 0 0 0 0 0 0.8500 1.0000 0.0000 C 0 0 0 0 0 0 0.8400 2.0100 0.0000 O 0 0 0 0 0 0 -0.0300 0.4900 0.0000 N 0 0 0 0 0 0 -0.9000 1.0000 0.0000 C 0 0 0 0 0 0 -1.7400 0.4900 0.0000 C 0 0 0 0 0 0 -2.5900 -0.0100 0.0000 C 0 0 0 0 0 0 -3.4700 0.4900 0.0000 C 0 0 0 0 0 0 -4.3200 -0.0100 0.0000 C 0 0 0 0 0 0 -4.3200 -1.0100 0.0000 C 0 0 0 0 0 0 -3.4700 -1.5000 0.0000 C 0 0 0 0 0 0 -3.4700 -2.5100 0.0000 O 0 0 0 0 0 0 -2.6000 -1.0100 0.0000 N 0 0 0 0 0 0 -1.7500 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8800 -1.0200 0.0000 C 0 0 0 0 0 0 -0.0100 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8700 -0.0200 0.0000 C 0 0 0 0 0 0 2.5700 1.0100 0.0000 C 0 0 0 0 0 0 3.4500 0.5200 0.0000 C 0 0 0 0 0 0 2.5700 2.0100 0.0000 C 0 0 0 0 0 0 1.7000 2.5000 0.0000 O 0 0 0 0 0 0 3.4300 2.5100 0.0000 O 0 0 0 0 0 0 2.6000 -2.0000 0.0000 N 0 0 0 0 0 0 1.7300 -2.5000 0.0000 O 0 0 0 0 0 0 3.4600 -2.4900 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 23 1 0 3 4 1 0 3 27 1 0 4 5 2 0 5 6 1 0 5 22 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 20 1 0 9 10 1 0 10 11 1 0 10 21 1 0 11 12 2 0 11 17 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 22 23 2 0 22 24 1 0 24 25 2 0 24 26 1 0 27 28 1 0 27 29 2 0 M CHG 2 27 1 28 -1 M END > (366) ST008376 > (366) C20H19N3O6 > (366) 397.387481689453 > (366) > (366) 5 > (366) F > (366) 7 > (366) MyriaScreenII > (366) http://myriascreen.com/ > (366) Cc1c([N+]([O-])=O)cc(C(N2CC3Cn4c(C(C2)C3)cccc4=O)=O)c(c1)C(=O)O > (366) 5-methyl-4-nitro-2-[(6-oxo-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-11 -yl)carbonyl]benzoic acid > (366) 9 > (366) 4 > (366) 3 > (366) -4.43851947784424 > (366) 2.8214282989502 > (366) 6 > (366) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 0.4500 1.0100 0.0000 C 0 0 0 0 0 0 -0.4200 0.5100 0.0000 C 0 0 0 0 0 0 -0.4200 -0.5000 0.0000 C 0 0 0 0 0 0 0.4400 -0.9900 0.0000 C 0 0 0 0 0 0 0.4400 -2.0000 0.0000 O 0 0 0 0 0 0 1.3100 -0.5000 0.0000 O 0 0 0 0 0 0 -1.2900 1.0100 0.0000 C 0 0 0 0 0 0 -2.1600 0.5100 0.0000 C 0 0 0 0 0 0 -2.1600 -0.4800 0.0000 C 0 0 0 0 0 0 -3.0200 -0.9900 0.0000 C 0 0 0 0 0 0 -3.8900 -0.4800 0.0000 C 0 0 0 0 0 0 -3.8900 0.5200 0.0000 C 0 0 0 0 0 0 -3.0200 1.0200 0.0000 C 0 0 0 0 0 0 -4.7600 -0.9900 0.0000 Br 0 0 0 0 0 0 0.4500 2.0000 0.0000 O 0 0 0 0 0 0 1.3100 0.5000 0.0000 N 0 0 0 0 0 0 2.1800 1.0000 0.0000 C 0 0 0 0 0 0 3.0400 0.5000 0.0000 C 0 0 0 0 0 0 3.8900 0.9900 0.0000 C 0 0 0 0 0 0 4.7600 0.4900 0.0000 C 0 0 0 0 0 0 4.7600 -0.5200 0.0000 C 0 0 0 0 0 0 3.8900 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 16 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 6 2 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (367) ST008378 > (367) C18H18BrNO3 > (367) 376.249847412109 > (367) > (367) 5 > (367) G > (367) 7 > (367) MyriaScreenII > (367) http://myriascreen.com/ > (367) C(C(CC(=O)O)Cc1ccc(cc1)Br)(NCc1ccccc1)=O > (367) 4-(4-bromophenyl)-3-[N-benzylcarbamoyl]butanoic acid > (367) 4 > (367) 4 > (367) 6 > (367) -4.90467929840088 > (367) 5.28624105453491 > (367) 3 > (367) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.8600 0.7400 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7600 0.0000 C 0 0 0 0 0 0 0.8600 -1.2600 0.0000 C 0 0 0 0 0 0 1.7200 -0.7500 0.0000 O 0 0 0 0 0 0 0.8600 -2.2500 0.0000 O 0 0 0 0 0 0 -0.8600 0.7400 0.0000 C 0 0 0 0 0 0 -1.7300 0.2400 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7700 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2700 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7700 0.0000 C 0 0 0 0 0 0 -3.4600 0.2400 0.0000 C 0 0 0 0 0 0 -2.6000 0.7400 0.0000 C 0 0 0 0 0 0 -4.3200 -1.2700 0.0000 Cl 0 0 0 0 0 0 0.8500 1.7400 0.0000 O 0 0 0 0 0 0 1.7200 0.2400 0.0000 N 0 0 0 0 0 0 2.5800 0.7500 0.0000 C 0 0 0 0 0 0 2.5800 1.7600 0.0000 C 0 0 0 0 0 0 3.4400 2.2500 0.0000 C 0 0 0 0 0 0 4.3100 1.7600 0.0000 C 0 0 0 0 0 0 4.3200 0.7600 0.0000 C 0 0 0 0 0 0 3.4400 0.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 16 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 6 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (368) ST008393 > (368) C17H22ClNO3 > (368) 323.819305419922 > (368) > (368) 5 > (368) H > (368) 7 > (368) MyriaScreenII > (368) http://myriascreen.com/ > (368) C(C(CC(=O)O)Cc1ccc(cc1)Cl)(NC1CCCCC1)=O > (368) 4-(4-chlorophenyl)-3-(N-cyclohexylcarbamoyl)butanoic acid > (368) 4 > (368) 4 > (368) 6 > (368) -4.87040901184082 > (368) 5.47769737243652 > (368) 3 > (368) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -0.3300 -0.2900 0.0000 C 0 0 0 0 0 0 0.6700 -0.2900 0.0000 O 0 0 0 0 0 0 -0.9200 -1.0900 0.0000 N 0 0 0 0 0 0 -1.8700 -0.8000 0.0000 C 0 0 0 0 0 0 -1.8700 0.2100 0.0000 C 0 0 0 0 0 0 -2.7400 0.7200 0.0000 C 0 0 0 0 0 0 -3.6000 0.2100 0.0000 C 0 0 0 0 0 0 -3.6000 -0.8000 0.0000 C 0 0 0 0 0 0 -2.7400 -1.3000 0.0000 C 0 0 0 0 0 0 -0.9200 0.5200 0.0000 N 0 0 0 0 0 0 -0.6000 1.4700 0.0000 C 0 0 0 0 0 0 0.3500 1.7300 0.0000 C 0 0 0 0 0 0 1.0600 1.0300 0.0000 O 0 0 0 0 0 0 0.6100 2.6900 0.0000 N 0 0 0 0 0 0 1.5700 2.9600 0.0000 C 0 0 0 0 0 0 1.8200 3.9200 0.0000 C 0 0 0 0 0 0 1.1100 4.6300 0.0000 C 0 0 0 0 0 0 1.3700 5.6000 0.0000 C 0 0 0 0 0 0 2.3400 5.8600 0.0000 C 0 0 0 0 0 0 3.0500 5.1500 0.0000 C 0 0 0 0 0 0 2.7900 4.1800 0.0000 C 0 0 0 0 0 0 -0.6000 -2.0600 0.0000 C 0 0 0 0 0 0 0.3500 -2.3100 0.0000 C 0 0 0 0 0 0 1.0600 -1.6000 0.0000 O 0 0 0 0 0 0 0.6100 -3.2700 0.0000 N 0 0 0 0 0 0 1.6000 -3.2700 0.0000 C 0 0 0 0 0 0 2.1000 -4.1200 0.0000 C 0 0 0 0 0 0 3.0900 -4.1200 0.0000 C 0 0 0 0 0 0 3.6000 -5.0000 0.0000 C 0 0 0 0 0 0 3.0900 -5.8600 0.0000 C 0 0 0 0 0 0 2.0800 -5.8600 0.0000 C 0 0 0 0 0 0 1.5900 -4.9900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 10 1 0 3 4 1 0 3 22 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 10 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 32 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 M END > (369) ST008397 > (369) C25H24N4O3 > (369) 428.49072265625 > (369) > (369) 5 > (369) A > (369) 8 > (369) MyriaScreenII > (369) http://myriascreen.com/ > (369) c1(n(c2ccccc2n1CC(NCc1ccccc1)=O)CC(NCc1ccccc1)=O)=O > (369) 2-(2-oxo-3-{[N-benzylcarbamoyl]methyl}(3-hydrobenzimidazolyl))-N-benzylacetami de > (369) 7 > (369) 4 > (369) 6 > (369) -5.1416220664978 > (369) 3.93704056739807 > (369) 3 > (369) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -6.0500 -2.2500 0.0000 C 0 0 0 0 0 0 -5.1900 -1.7500 0.0000 C 0 0 0 0 0 0 -5.1900 -0.7300 0.0000 O 0 0 0 0 0 0 -4.3200 -2.2500 0.0000 O 0 0 0 0 0 0 -3.4500 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 -1.7400 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7400 -0.7300 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8700 0.7600 0.0000 O 0 0 0 0 0 0 0.0000 -0.7300 0.0000 N 0 0 0 0 0 0 0.8700 -0.2400 0.0000 N 0 0 0 0 0 0 1.7100 -0.7300 0.0000 C 0 0 0 0 0 0 2.5800 -0.2400 0.0000 C 0 0 0 0 0 0 3.4300 -0.7500 0.0000 C 0 0 0 0 0 0 4.3200 -0.2400 0.0000 C 0 0 0 0 0 0 4.3000 0.7300 0.0000 C 0 0 0 0 0 0 3.4500 1.2400 0.0000 C 0 0 0 0 0 0 2.5800 0.7300 0.0000 C 0 0 0 0 0 0 5.1900 1.2400 0.0000 N 0 0 0 0 0 0 5.1900 2.2500 0.0000 O 0 0 0 0 0 0 6.0500 0.7300 0.0000 O 0 0 0 0 0 0 1.7100 -1.7500 0.0000 O 0 0 0 0 0 0 -2.6000 -0.2400 0.0000 C 0 0 0 0 0 0 -3.4500 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 25 2 0 6 7 2 0 7 8 1 0 8 9 1 0 8 24 2 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 23 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 2 0 20 22 1 0 24 25 1 0 M CHG 2 20 1 22 -1 M END > (370) ST008565 > (370) C16H13N3O6 > (370) 343.295837402344 > (370) > (370) 5 > (370) B > (370) 8 > (370) MyriaScreenII > (370) http://myriascreen.com/ > (370) CC(Oc1ccc(C(NNC(c2ccc([N+]([O-])=O)cc2)=O)=O)cc1)=O > (370) 4-{N-[(4-nitrophenyl)carbonylamino]carbamoyl}phenyl acetate > (370) 9 > (370) 4 > (370) 2 > (370) -3.65049314498901 > (370) 1.46523499488831 > (370) 6 > (370) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 4.4900 0.7900 0.0000 C 0 0 0 0 0 0 3.8100 1.5300 0.0000 C 0 0 0 0 0 0 2.8300 1.3100 0.0000 C 0 0 0 0 0 0 2.5300 0.3500 0.0000 C 0 0 0 0 0 0 3.2000 -0.3900 0.0000 C 0 0 0 0 0 0 4.1600 -0.1800 0.0000 C 0 0 0 0 0 0 2.6800 -1.2200 0.0000 N 0 0 0 0 0 0 1.6900 -1.0600 0.0000 N 0 0 0 0 0 0 1.6000 -0.0600 0.0000 N 0 0 0 0 0 0 0.7300 0.4400 0.0000 C 0 0 0 0 0 0 -0.1400 -0.0600 0.0000 C 0 0 0 0 0 0 -0.1400 -1.0600 0.0000 C 0 0 0 0 0 0 -1.0100 -1.5300 0.0000 C 0 0 0 0 0 0 -1.8800 -1.0600 0.0000 C 0 0 0 0 0 0 -1.8800 -0.0600 0.0000 C 0 0 0 0 0 0 -1.0100 0.4400 0.0000 C 0 0 0 0 0 0 -2.7500 -1.5300 0.0000 O 0 0 0 0 0 0 -3.6200 -1.0600 0.0000 C 0 0 0 0 0 0 -4.4900 -1.5300 0.0000 C 0 0 0 0 0 0 -3.6200 -0.0600 0.0000 O 0 0 0 0 0 0 0.7300 1.4500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 21 2 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 18 19 1 0 18 20 2 0 M END > (371) ST008567 > (371) C15H11N3O3 > (371) 281.270751953125 > (371) > (371) 5 > (371) C > (371) 8 > (371) MyriaScreenII > (371) http://myriascreen.com/ > (371) c1ccc2n(nnc2c1)C(c1ccc(OC(=O)C)cc1)=O > (371) 4-(benzotriazolylcarbonyl)phenyl acetate > (371) 6 > (371) 4 > (371) 1 > (371) -3.92287755012512 > (371) 2.08375477790833 > (371) 3 > (371) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 2.1800 -1.0100 0.0000 C 0 0 0 0 0 0 3.0400 -0.5300 0.0000 C 0 0 0 0 0 0 2.1800 -2.0200 0.0000 O 0 0 0 0 0 0 1.3100 -0.5300 0.0000 N 0 0 0 0 0 0 0.4300 -1.0100 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5300 0.0000 C 0 0 0 0 0 0 -1.3100 -1.0100 0.0000 C 0 0 0 0 0 0 -2.1600 -0.5300 0.0000 C 0 0 0 0 0 0 -2.1600 0.4700 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4400 0.4700 0.0000 C 0 0 0 0 0 0 -3.0400 1.0100 0.0000 O 0 0 0 0 0 0 -3.0300 2.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 M END > (372) ST008601 > (372) C10H13NO2 > (372) 179.218765258789 > (372) > (372) 5 > (372) D > (372) 8 > (372) MyriaScreenII > (372) http://myriascreen.com/ > (372) C(NCc1ccc(cc1)OC)(=O)C > (372) N-[(4-methoxyphenyl)methyl]acetamide > (372) 3 > (372) 4 > (372) 1 > (372) -3.20681977272034 > (372) 1.57655823230743 > (372) 2 > (372) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -1.3400 0.5100 0.0000 C 0 0 0 0 0 0 -0.4900 0.9700 0.0000 C 0 0 0 0 0 0 0.3900 0.4700 0.0000 N 0 0 0 0 0 0 1.2700 0.9700 0.0000 C 0 0 0 0 0 0 2.1500 0.4700 0.0000 C 0 0 0 0 0 0 3.0500 -0.0400 0.0000 N 0 0 0 0 0 0 -0.4900 1.9700 0.0000 O 0 0 0 0 0 0 -2.2100 0.9700 0.0000 C 0 0 0 0 0 0 -3.0500 0.5100 0.0000 C 0 0 0 0 0 0 -3.0500 -0.4900 0.0000 C 0 0 0 0 0 0 -2.2100 -0.9800 0.0000 C 0 0 0 0 0 0 -1.3400 -0.4900 0.0000 C 0 0 0 0 0 0 -2.2100 -2.0000 0.0000 Cl 0 0 0 0 0 0 -2.2100 2.0000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 12 1 0 2 3 1 0 2 7 2 0 3 4 1 0 4 5 1 0 5 6 3 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > (373) ST008660 > (373) C9H6Cl2N2O > (373) 229.064926147461 > (373) > (373) 5 > (373) E > (373) 8 > (373) MyriaScreenII > (373) http://myriascreen.com/ > (373) c1(C(=O)NCC#N)c(ccc(c1)Cl)Cl > (373) (2,5-dichlorophenyl)-N-(cyanomethyl)carboxamide > (373) 3 > (373) 4 > (373) 2 > (373) -3.23887252807617 > (373) 1.46909785270691 > (373) 1 > (373) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.8900 0.5100 0.0000 C 0 0 0 0 0 0 -0.0500 0.9900 0.0000 C 0 0 0 0 0 0 -0.0300 1.9600 0.0000 O 0 0 0 0 0 0 0.8400 0.4900 0.0000 N 0 0 0 0 0 0 1.7200 1.0100 0.0000 C 0 0 0 0 0 0 1.2200 1.8700 0.0000 C 0 0 0 0 0 0 2.2300 0.1200 0.0000 C 0 0 0 0 0 0 2.6200 1.5000 0.0000 C 0 0 0 0 0 0 -1.7500 1.0100 0.0000 C 0 0 0 0 0 0 -2.6200 0.5100 0.0000 C 0 0 0 0 0 0 -2.6200 -0.4800 0.0000 C 0 0 0 0 0 0 -1.7500 -0.9800 0.0000 C 0 0 0 0 0 0 -0.8900 -0.4800 0.0000 C 0 0 0 0 0 0 -1.7700 -2.0000 0.0000 Cl 0 0 0 0 0 0 -1.7700 2.0000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 13 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 9 10 1 0 9 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > (374) ST008667 > (374) C11H13Cl2NO > (374) 246.135757446289 > (374) > (374) 5 > (374) F > (374) 8 > (374) MyriaScreenII > (374) http://myriascreen.com/ > (374) c1(C(NC(C)(C)C)=O)c(ccc(c1)Cl)Cl > (374) (2,5-dichlorophenyl)-N-(tert-butyl)carboxamide > (374) 2 > (374) 4 > (374) 1 > (374) -4.1552906036377 > (374) 4.05589771270752 > (374) 1 > (374) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.9100 -0.0200 0.0000 C 0 0 0 0 0 0 -1.7900 -0.4800 0.0000 C 0 0 0 0 0 0 -2.6400 -0.0200 0.0000 C 0 0 0 0 0 0 -3.4700 -0.4800 0.0000 C 0 0 0 0 0 0 -3.4700 -1.4900 0.0000 C 0 0 0 0 0 0 -2.6400 -1.9700 0.0000 C 0 0 0 0 0 0 -1.7900 -1.4900 0.0000 C 0 0 0 0 0 0 -2.6400 -2.9800 0.0000 Cl 0 0 0 0 0 0 -2.6400 1.0000 0.0000 Cl 0 0 0 0 0 0 -0.9100 0.9700 0.0000 O 0 0 0 0 0 0 -0.0400 -0.5100 0.0000 N 0 0 0 0 0 0 0.8400 -0.0200 0.0000 C 0 0 0 0 0 0 0.8400 1.0000 0.0000 C 0 0 0 0 0 0 1.7200 1.5100 0.0000 C 0 0 0 0 0 0 1.7200 2.4800 0.0000 C 0 0 0 0 0 0 0.8400 2.9800 0.0000 C 0 0 0 0 0 0 -0.0400 2.5200 0.0000 C 0 0 0 0 0 0 -0.0400 1.5100 0.0000 C 0 0 0 0 0 0 1.7200 -0.5100 0.0000 C 0 0 0 0 0 0 1.6800 -1.5200 0.0000 C 0 0 0 0 0 0 2.5600 -2.0400 0.0000 C 0 0 0 0 0 0 3.4200 -1.5600 0.0000 C 0 0 0 0 0 0 3.4700 -0.5600 0.0000 C 0 0 0 0 0 0 2.5900 -0.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 9 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 11 12 1 0 12 13 1 0 12 19 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (375) ST008670 > (375) C20H15Cl2NO > (375) 356.250640869141 > (375) > (375) 5 > (375) G > (375) 8 > (375) MyriaScreenII > (375) http://myriascreen.com/ > (375) C(c1c(ccc(c1)Cl)Cl)(NC(c1ccccc1)c1ccccc1)=O > (375) (2,5-dichlorophenyl)-N-(diphenylmethyl)carboxamide > (375) 2 > (375) 3 > (375) 2 > (375) -5.49646043777466 > (375) 6.55772161483765 > (375) 1 > (375) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.9000 -0.5300 0.0000 C 0 0 0 0 0 0 -0.0500 -0.0400 0.0000 C 0 0 0 0 0 0 -0.0500 0.9500 0.0000 O 0 0 0 0 0 0 0.8300 -0.5400 0.0000 N 0 0 0 0 0 0 1.7100 -0.0400 0.0000 C 0 0 0 0 0 0 1.7100 0.9700 0.0000 C 0 0 0 0 0 0 2.6000 1.4800 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 1.7100 2.9900 0.0000 C 0 0 0 0 0 0 0.8300 2.4900 0.0000 N 0 0 0 0 0 0 0.8300 1.4800 0.0000 C 0 0 0 0 0 0 -1.7400 -0.0200 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5300 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5100 0.0000 C 0 0 0 0 0 0 -1.7400 -1.9900 0.0000 C 0 0 0 0 0 0 -0.9000 -1.5100 0.0000 C 0 0 0 0 0 0 -1.7400 -2.9900 0.0000 Cl 0 0 0 0 0 0 -1.7400 0.9900 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 16 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 12 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > (376) ST008673 > (376) C13H10Cl2N2O > (376) 281.140686035156 > (376) > (376) 5 > (376) H > (376) 8 > (376) MyriaScreenII > (376) http://myriascreen.com/ > (376) c1(C(NCc2cnccc2)=O)c(ccc(c1)Cl)Cl > (376) (2,5-dichlorophenyl)-N-(3-pyridylmethyl)carboxamide > (376) 3 > (376) 4 > (376) 3 > (376) -3.94647073745728 > (376) 2.77493643760681 > (376) 1 > (376) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.3500 0.2100 0.0000 C 0 0 0 0 0 0 -0.4800 0.7100 0.0000 C 0 0 0 0 0 0 -0.4800 1.7000 0.0000 O 0 0 0 0 0 0 0.4100 0.1900 0.0000 N 0 0 0 0 0 0 1.2700 0.7100 0.0000 C 0 0 0 0 0 0 1.2700 1.7200 0.0000 C 0 0 0 0 0 0 2.1600 2.2200 0.0000 C 0 0 0 0 0 0 3.0500 1.7200 0.0000 C 0 0 0 0 0 0 3.0500 0.7100 0.0000 C 0 0 0 0 0 0 2.1600 0.1900 0.0000 C 0 0 0 0 0 0 0.4100 2.2200 0.0000 I 0 0 0 0 0 0 -2.1800 0.7100 0.0000 C 0 0 0 0 0 0 -3.0500 0.2100 0.0000 C 0 0 0 0 0 0 -3.0500 -0.7700 0.0000 C 0 0 0 0 0 0 -2.1800 -1.2000 0.0000 C 0 0 0 0 0 0 -1.3500 -0.7700 0.0000 C 0 0 0 0 0 0 -2.1800 -2.2200 0.0000 Cl 0 0 0 0 0 0 -2.1800 1.7200 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 16 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 12 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > (377) ST008679 > (377) C13H8Cl2INO > (377) 392.022521972656 > (377) > (377) 5 > (377) A > (377) 9 > (377) MyriaScreenII > (377) http://myriascreen.com/ > (377) c1(C(Nc2c(I)cccc2)=O)c(ccc(c1)Cl)Cl > (377) (2,5-dichlorophenyl)-N-(2-iodophenyl)carboxamide > (377) 2 > (377) 4 > (377) 1 > (377) -4.86081457138062 > (377) 5.46285820007324 > (377) 1 > (377) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.9200 -1.0000 0.0000 C 0 0 0 0 0 0 -0.0400 -0.5000 0.0000 C 0 0 0 0 0 0 -0.0400 0.4700 0.0000 O 0 0 0 0 0 0 0.8400 -1.0200 0.0000 N 0 0 0 0 0 0 1.7200 -0.5000 0.0000 C 0 0 0 0 0 0 1.7200 0.5000 0.0000 C 0 0 0 0 0 0 0.8400 1.0000 0.0000 C 0 0 0 0 0 0 0.8400 2.0100 0.0000 C 0 0 0 0 0 0 1.7200 2.5000 0.0000 C 0 0 0 0 0 0 1.7200 3.4900 0.0000 C 0 0 0 0 0 0 2.6000 2.0100 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -1.7600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0100 0.0000 C 0 0 0 0 0 0 -1.7600 -2.4800 0.0000 C 0 0 0 0 0 0 -0.9200 -2.0100 0.0000 C 0 0 0 0 0 0 -1.7600 -3.4900 0.0000 Cl 0 0 0 0 0 0 -1.7600 0.5000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 17 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 12 2 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 13 14 1 0 13 19 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 M END > (378) ST008689 > (378) C15H13Cl2NO > (378) 294.179748535156 > (378) > (378) 5 > (378) B > (378) 9 > (378) MyriaScreenII > (378) http://myriascreen.com/ > (378) c1(C(NCc2ccc(cc2)C)=O)c(ccc(c1)Cl)Cl > (378) (2,5-dichlorophenyl)-N-[(4-methylphenyl)methyl]carboxamide > (378) 2 > (378) 4 > (378) 2 > (378) -4.77776432037354 > (378) 5.25565242767334 > (378) 1 > (378) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.8900 0.9700 0.0000 C 0 0 0 0 0 0 -0.0200 0.5000 0.0000 C 0 0 0 0 0 0 -0.8900 0.9700 0.0000 C 0 0 0 0 0 0 -1.7000 0.5000 0.0000 C 0 0 0 0 0 0 -1.7000 -0.4500 0.0000 C 0 0 0 0 0 0 -0.8900 -0.9700 0.0000 C 0 0 0 0 0 0 -0.0200 -0.4500 0.0000 C 0 0 0 0 0 0 -2.6400 -0.9900 0.0000 N 0 0 0 0 0 0 -2.5900 -2.0200 0.0000 C 0 0 0 0 0 0 -1.7000 -2.4900 0.0000 C 0 0 0 0 0 0 -3.4800 -0.4500 0.0000 C 0 0 0 0 0 0 -4.3600 -0.9900 0.0000 C 0 0 0 0 0 0 0.8900 2.0000 0.0000 O 0 0 0 0 0 0 1.7500 0.5000 0.0000 N 0 0 0 0 0 0 2.6100 0.9700 0.0000 C 0 0 0 0 0 0 2.6100 2.0000 0.0000 C 0 0 0 0 0 0 3.4800 2.4900 0.0000 C 0 0 0 0 0 0 4.3600 2.0000 0.0000 C 0 0 0 0 0 0 4.3600 0.9700 0.0000 C 0 0 0 0 0 0 3.4800 0.5000 0.0000 C 0 0 0 0 0 0 1.7500 2.4900 0.0000 I 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (379) ST008729 > (379) C17H19IN2O > (379) 394.255218505859 > (379) > (379) 5 > (379) C > (379) 9 > (379) MyriaScreenII > (379) http://myriascreen.com/ > (379) C(Nc1c(I)cccc1)(c1ccc(cc1)N(CC)CC)=O > (379) [4-(diethylamino)phenyl]-N-(2-iodophenyl)carboxamide > (379) 3 > (379) 4 > (379) 2 > (379) -5.19584655761719 > (379) 5.76590061187744 > (379) 1 > (379) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.2700 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -2.5800 -0.2700 0.0000 C 0 0 0 0 0 0 -2.5800 -1.2600 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8600 -1.2600 0.0000 C 0 0 0 0 0 0 -3.4700 0.2500 0.0000 N 0 0 0 0 0 0 -3.4700 1.2400 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2700 0.0000 C 0 0 0 0 0 0 0.0000 1.2400 0.0000 O 0 0 0 0 0 0 0.8700 -0.2700 0.0000 N 0 0 0 0 0 0 1.7400 0.2500 0.0000 C 0 0 0 0 0 0 1.7400 1.2400 0.0000 C 0 0 0 0 0 0 2.6100 1.7400 0.0000 C 0 0 0 0 0 0 3.4600 1.2400 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 2.6100 -0.2700 0.0000 C 0 0 0 0 0 0 4.3300 1.7500 0.0000 Cl 0 0 0 0 0 0 0.8700 1.7300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 8 10 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 M END > (380) ST008756 > (380) C15H14Cl2N2O > (380) 309.194427490234 > (380) > (380) 5 > (380) D > (380) 9 > (380) MyriaScreenII > (380) http://myriascreen.com/ > (380) C(Nc1c(cc(cc1)Cl)Cl)(c1cc(N(C)C)ccc1)=O > (380) N-(2,4-dichlorophenyl)[3-(dimethylamino)phenyl]carboxamide > (380) 3 > (380) 4 > (380) 1 > (380) -4.64392518997192 > (380) 4.64528656005859 > (380) 1 > (380) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.4800 0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -0.1900 0.0000 C 0 0 0 0 0 0 -1.2800 0.2400 0.0000 C 0 0 0 0 0 0 -2.2000 -0.1900 0.0000 C 0 0 0 0 0 0 -2.2000 -1.2300 0.0000 C 0 0 0 0 0 0 -1.2800 -1.7400 0.0000 C 0 0 0 0 0 0 -0.4100 -1.2300 0.0000 C 0 0 0 0 0 0 -3.0900 0.2400 0.0000 N 0 0 0 0 0 0 -3.9600 -0.1900 0.0000 C 0 0 0 0 0 0 -3.0900 1.2600 0.0000 C 0 0 0 0 0 0 0.4800 1.2600 0.0000 O 0 0 0 0 0 0 1.3500 -0.1900 0.0000 N 0 0 0 0 0 0 2.2200 0.2400 0.0000 C 0 0 0 0 0 0 2.2200 1.2600 0.0000 C 0 0 0 0 0 0 3.0900 1.7400 0.0000 C 0 0 0 0 0 0 3.9600 1.2600 0.0000 C 0 0 0 0 0 0 3.9600 0.2400 0.0000 C 0 0 0 0 0 0 3.0900 -0.1900 0.0000 C 0 0 0 0 0 0 1.3500 1.7400 0.0000 I 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 8 10 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (381) ST008780 > (381) C15H15IN2O > (381) 366.201446533203 > (381) > (381) 5 > (381) E > (381) 9 > (381) MyriaScreenII > (381) http://myriascreen.com/ > (381) C(Nc1c(I)cccc1)(c1cc(N(C)C)ccc1)=O > (381) [3-(dimethylamino)phenyl]-N-(2-iodophenyl)carboxamide > (381) 3 > (381) 4 > (381) 1 > (381) -4.78112173080444 > (381) 4.92402362823486 > (381) 1 > (381) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.5000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4000 -0.1900 0.0000 C 0 0 0 0 0 0 -1.2900 0.2500 0.0000 C 0 0 0 0 0 0 -2.1800 -0.1900 0.0000 C 0 0 0 0 0 0 -2.1800 -1.2000 0.0000 C 0 0 0 0 0 0 -1.2900 -1.7400 0.0000 C 0 0 0 0 0 0 -0.4000 -1.2000 0.0000 C 0 0 0 0 0 0 -3.0700 0.2500 0.0000 N 0 0 0 0 0 0 -3.9600 -0.1900 0.0000 C 0 0 0 0 0 0 -3.0700 1.2400 0.0000 C 0 0 0 0 0 0 0.5000 1.2400 0.0000 O 0 0 0 0 0 0 1.3500 -0.2100 0.0000 N 0 0 0 0 0 0 2.2100 0.2500 0.0000 C 0 0 0 0 0 0 2.2300 1.2400 0.0000 C 0 0 0 0 0 0 3.1000 1.7400 0.0000 C 0 0 0 0 0 0 3.9600 1.2400 0.0000 N 0 0 0 0 0 0 3.9600 0.2200 0.0000 C 0 0 0 0 0 0 3.0900 -0.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 8 10 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (382) ST008783 > (382) C14H15N3O > (382) 241.292724609375 > (382) > (382) 5 > (382) F > (382) 9 > (382) MyriaScreenII > (382) http://myriascreen.com/ > (382) C(Nc1ccncc1)(c1cc(N(C)C)ccc1)=O > (382) [3-(dimethylamino)phenyl]-N-(4-pyridyl)carboxamide > (382) 4 > (382) 4 > (382) 1 > (382) -3.74299883842468 > (382) 2.20051884651184 > (382) 1 > (382) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.0100 0.2700 0.0000 C 0 0 0 0 0 0 -0.8600 -0.2700 0.0000 C 0 0 0 0 0 0 -1.6800 0.2700 0.0000 C 0 0 0 0 0 0 -2.5500 -0.2700 0.0000 C 0 0 0 0 0 0 -2.5500 -1.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -1.7400 0.0000 C 0 0 0 0 0 0 -0.8600 -1.2400 0.0000 C 0 0 0 0 0 0 -3.4400 0.2700 0.0000 N 0 0 0 0 0 0 -4.3200 -0.2700 0.0000 C 0 0 0 0 0 0 -3.4400 1.2700 0.0000 C 0 0 0 0 0 0 0.0100 1.2700 0.0000 O 0 0 0 0 0 0 0.9000 -0.2700 0.0000 N 0 0 0 0 0 0 1.7500 0.2200 0.0000 C 0 0 0 0 0 0 2.6200 -0.2700 0.0000 C 0 0 0 0 0 0 3.4600 0.2200 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 2.6200 1.7400 0.0000 C 0 0 0 0 0 0 1.7500 1.2500 0.0000 C 0 0 0 0 0 0 4.3200 1.7400 0.0000 F 0 0 0 0 0 0 4.3200 -0.2700 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 8 10 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (383) ST008787 > (383) C15H14ClFN2O > (383) 292.740142822266 > (383) > (383) 5 > (383) G > (383) 9 > (383) MyriaScreenII > (383) http://myriascreen.com/ > (383) C(Nc1cc(Cl)c(cc1)F)(c1cc(N(C)C)ccc1)=O > (383) [3-(dimethylamino)phenyl]-N-(3-chloro-4-fluorophenyl)carboxamide > (383) 3 > (383) 4 > (383) 1 > (383) -4.43857336044312 > (383) 4.19244146347046 > (383) 1 > (383) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 1.7600 1.2300 0.0000 C 0 0 0 0 0 0 2.6200 1.7400 0.0000 C 0 0 0 0 0 0 2.6100 2.7400 0.0000 C 0 0 0 0 0 0 1.7400 3.2400 0.0000 C 0 0 0 0 0 0 0.8900 2.7400 0.0000 C 0 0 0 0 0 0 0.8800 1.7400 0.0000 C 0 0 0 0 0 0 0.0200 1.2300 0.0000 Cl 0 0 0 0 0 0 3.4800 3.2400 0.0000 Cl 0 0 0 0 0 0 1.7400 0.2300 0.0000 N 0 0 0 0 0 0 0.8800 -0.2700 0.0000 C 0 0 0 0 0 0 0.0100 0.2300 0.0000 C 0 0 0 0 0 0 -0.8600 -0.2700 0.0000 C 0 0 0 0 0 0 -0.8600 -1.2300 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -2.7600 0.0000 C 0 0 0 0 0 0 -0.8600 -3.2400 0.0000 C 0 0 0 0 0 0 0.0100 -2.7600 0.0000 C 0 0 0 0 0 0 0.0100 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2400 0.0000 C 0 0 0 0 0 0 -1.7300 1.2400 0.0000 C 0 0 0 0 0 0 -2.6100 1.7500 0.0000 C 0 0 0 0 0 0 -3.4800 1.2400 0.0000 C 0 0 0 0 0 0 -3.4800 0.2400 0.0000 C 0 0 0 0 0 0 -2.6100 -0.2700 0.0000 C 0 0 0 0 0 0 0.8800 -1.2300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 9 10 1 0 10 11 1 0 10 25 2 0 11 12 1 0 12 13 1 0 12 19 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (384) ST008796 > (384) C21H17Cl2NO > (384) 370.277526855469 > (384) > (384) 5 > (384) H > (384) 9 > (384) MyriaScreenII > (384) http://myriascreen.com/ > (384) c1(NC(CC(c2ccccc2)c2ccccc2)=O)cc(Cl)ccc1Cl > (384) N-(2,5-dichlorophenyl)-3,3-diphenylpropanamide > (384) 2 > (384) 3 > (384) 2 > (384) -5.6708083152771 > (384) 6.92578268051147 > (384) 1 > (384) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 1.2900 -0.7400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2600 0.0000 C 0 0 0 0 0 0 -0.4500 -0.7400 0.0000 C 0 0 0 0 0 0 -0.4500 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3300 -2.2700 0.0000 C 0 0 0 0 0 0 -1.3400 -3.2800 0.0000 C 0 0 0 0 0 0 -0.4700 -3.7500 0.0000 C 0 0 0 0 0 0 0.4100 -3.2800 0.0000 C 0 0 0 0 0 0 0.4100 -2.2700 0.0000 C 0 0 0 0 0 0 -1.3300 -0.2600 0.0000 C 0 0 0 0 0 0 -1.3300 0.7500 0.0000 C 0 0 0 0 0 0 -2.2100 1.2400 0.0000 C 0 0 0 0 0 0 -3.0400 0.7500 0.0000 C 0 0 0 0 0 0 -3.0400 -0.2600 0.0000 C 0 0 0 0 0 0 -2.2100 -0.7300 0.0000 C 0 0 0 0 0 0 1.2800 -1.7500 0.0000 O 0 0 0 0 0 0 2.1500 -0.2600 0.0000 N 0 0 0 0 0 0 2.1500 0.7200 0.0000 C 0 0 0 0 0 0 1.2800 1.2300 0.0000 C 0 0 0 0 0 0 1.2800 2.2300 0.0000 C 0 0 0 0 0 0 2.1500 2.7300 0.0000 C 0 0 0 0 0 0 3.0200 2.2300 0.0000 C 0 0 0 0 0 0 3.0400 1.2200 0.0000 C 0 0 0 0 0 0 2.1500 3.7500 0.0000 Cl 0 0 0 0 0 0 0.4100 0.7300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 17 1 0 2 3 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 19 25 1 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 M END > (385) ST008800 > (385) C21H17Cl2NO > (385) 370.277526855469 > (385) > (385) 5 > (385) A > (385) 10 > (385) MyriaScreenII > (385) http://myriascreen.com/ > (385) C(Nc1c(cc(cc1)Cl)Cl)(CC(c1ccccc1)c1ccccc1)=O > (385) N-(2,4-dichlorophenyl)-3,3-diphenylpropanamide > (385) 2 > (385) 3 > (385) 2 > (385) -5.65404033660889 > (385) 6.87114810943604 > (385) 1 > (385) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.8600 -0.7400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7400 0.0000 C 0 0 0 0 0 0 -1.7400 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7400 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2700 0.0000 C 0 0 0 0 0 0 -3.4700 0.7500 0.0000 C 0 0 0 0 0 0 -3.4700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7400 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7300 0.0000 C 0 0 0 0 0 0 -1.7400 -2.2600 0.0000 C 0 0 0 0 0 0 -1.7400 -3.2600 0.0000 C 0 0 0 0 0 0 -0.8700 -3.7400 0.0000 C 0 0 0 0 0 0 0.0000 -3.2600 0.0000 C 0 0 0 0 0 0 0.0000 -2.2600 0.0000 C 0 0 0 0 0 0 0.8600 -1.7300 0.0000 O 0 0 0 0 0 0 1.7400 -0.2500 0.0000 N 0 0 0 0 0 0 1.7400 0.7500 0.0000 C 0 0 0 0 0 0 2.5900 1.2600 0.0000 C 0 0 0 0 0 0 2.5900 2.2600 0.0000 C 0 0 0 0 0 0 1.7400 2.7500 0.0000 C 0 0 0 0 0 0 0.8600 2.2600 0.0000 C 0 0 0 0 0 0 0.8600 1.2600 0.0000 C 0 0 0 0 0 0 1.7400 3.7400 0.0000 F 0 0 0 0 0 0 3.4700 2.7500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 17 1 0 2 3 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (386) ST008820 > (386) C21H17ClFNO > (386) 353.823211669922 > (386) > (386) 5 > (386) B > (386) 10 > (386) MyriaScreenII > (386) http://myriascreen.com/ > (386) C(Nc1cc(Cl)c(cc1)F)(CC(c1ccccc1)c1ccccc1)=O > (386) N-(3-chloro-4-fluorophenyl)-3,3-diphenylpropanamide > (386) 2 > (386) 3 > (386) 2 > (386) -5.447838306427 > (386) 6.41745328903198 > (386) 1 > (386) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.1300 -0.8400 0.0000 C 0 0 0 0 0 0 1.8600 -0.1300 0.0000 C 0 0 0 0 0 0 2.3700 0.7000 0.0000 C 0 0 0 0 0 0 3.3100 0.9400 0.0000 C 0 0 0 0 0 0 3.6000 1.9000 0.0000 C 0 0 0 0 0 0 2.8600 2.6500 0.0000 C 0 0 0 0 0 0 1.9100 2.3600 0.0000 C 0 0 0 0 0 0 1.6700 1.4000 0.0000 C 0 0 0 0 0 0 0.6700 1.1500 0.0000 Cl 0 0 0 0 0 0 2.7400 -0.6300 0.0000 N 0 0 0 0 0 0 2.5700 -1.5700 0.0000 O 0 0 0 0 0 0 1.5800 -1.7300 0.0000 C 0 0 0 0 0 0 1.1300 -2.6500 0.0000 C 0 0 0 0 0 0 0.1300 -0.7100 0.0000 C 0 0 0 0 0 0 -0.4900 -1.5300 0.0000 O 0 0 0 0 0 0 -0.2800 0.2000 0.0000 N 0 0 0 0 0 0 -1.2300 0.3200 0.0000 C 0 0 0 0 0 0 -1.8600 1.1100 0.0000 N 0 0 0 0 0 0 -2.7700 0.8200 0.0000 N 0 0 0 0 0 0 -2.7700 -0.1700 0.0000 C 0 0 0 0 0 0 -3.6000 -0.8000 0.0000 C 0 0 0 0 0 0 -1.8600 -0.5100 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 14 1 0 2 3 1 0 2 10 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 M END > (387) ST009010 > (387) C14H11ClN4O2S > (387) 334.785797119141 > (387) > (387) 5 > (387) C > (387) 10 > (387) MyriaScreenII > (387) http://myriascreen.com/ > (387) c1(c(noc1C)c1c(Cl)cccc1)C(Nc1sc(C)nn1)=O > (387) [3-(2-chlorophenyl)-5-methylisoxazol-4-yl]-N-(5-methyl(1,3,4-thiadiazol-2-yl)) carboxamide > (387) 6 > (387) 4 > (387) 2 > (387) -3.98039865493774 > (387) 2.23907089233398 > (387) 2 > (387) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -4.6700 2.5600 0.0000 C 0 0 0 0 0 0 -3.6700 2.5900 0.0000 C 0 0 0 0 0 0 -3.1200 1.7600 0.0000 C 0 0 0 0 0 0 -3.5900 0.8800 0.0000 C 0 0 0 0 0 0 -3.0400 0.0600 0.0000 C 0 0 0 0 0 0 -3.4500 -0.8500 0.0000 N 0 0 0 0 0 0 -2.7300 -1.5300 0.0000 N 0 0 0 0 0 0 -1.8700 -1.0300 0.0000 N 0 0 0 0 0 0 -1.0000 -1.5300 0.0000 C 0 0 0 0 0 0 -0.1400 -1.0600 0.0000 C 0 0 0 0 0 0 -0.1200 -0.0600 0.0000 O 0 0 0 0 0 0 0.7500 -1.5600 0.0000 N 0 0 0 0 0 0 1.6300 -1.0600 0.0000 C 0 0 0 0 0 0 2.5100 -1.5600 0.0000 C 0 0 0 0 0 0 3.3800 -1.0600 0.0000 C 0 0 0 0 0 0 3.3600 -0.0600 0.0000 C 0 0 0 0 0 0 2.4900 0.4400 0.0000 C 0 0 0 0 0 0 1.6300 -0.0600 0.0000 C 0 0 0 0 0 0 4.2400 -1.5900 0.0000 N 0 0 0 0 0 0 5.1200 -1.0900 0.0000 O 0 0 0 0 0 0 4.2400 -2.5900 0.0000 O 0 0 0 0 0 0 -2.0600 -0.0600 0.0000 N 0 0 0 0 0 0 -4.5900 0.8300 0.0000 C 0 0 0 0 0 0 -5.1200 1.6700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 24 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 23 1 0 5 6 1 0 5 22 2 0 6 7 2 0 7 8 1 0 8 9 1 0 8 22 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 19 20 2 0 19 21 1 0 23 24 2 0 M CHG 2 19 1 21 -1 M END > (388) ST009112 > (388) C15H12N6O3 > (388) 324.298919677734 > (388) > (388) 5 > (388) D > (388) 10 > (388) MyriaScreenII > (388) http://myriascreen.com/ > (388) c1ccc(c2nnn(n2)CC(Nc2cc([N+]([O-])=O)ccc2)=O)cc1 > (388) N-(3-nitrophenyl)-2-(5-phenyl(1,2,3,4-tetraazol-2-yl))acetamide > (388) 9 > (388) 4 > (388) 2 > (388) -3.8773365020752 > (388) 1.97512638568878 > (388) 3 > (388) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -2.0400 0.5000 0.0000 C 0 0 0 0 0 0 -3.0100 0.4000 0.0000 C 0 0 0 0 0 0 -3.2300 -0.5700 0.0000 C 0 0 0 0 0 0 -4.1600 -0.9000 0.0000 C 0 0 0 0 0 0 -4.9300 -0.2800 0.0000 C 0 0 0 0 0 0 -5.8600 -0.6000 0.0000 C 0 0 0 0 0 0 -6.0400 -1.5800 0.0000 C 0 0 0 0 0 0 -5.2600 -2.2300 0.0000 C 0 0 0 0 0 0 -4.3300 -1.9000 0.0000 C 0 0 0 0 0 0 -2.3900 -1.0700 0.0000 O 0 0 0 0 0 0 -1.6300 -0.4300 0.0000 C 0 0 0 0 0 0 -0.6200 -0.6000 0.0000 C 0 0 0 0 0 0 -1.5100 1.3700 0.0000 C 0 0 0 0 0 0 -0.5000 1.3700 0.0000 N 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 1.0000 0.5000 0.0000 C 0 0 0 0 0 0 1.5100 -0.3500 0.0000 N 0 0 0 0 0 0 2.5100 -0.3200 0.0000 C 0 0 0 0 0 0 3.0200 -1.1800 0.0000 C 0 0 0 0 0 0 4.0200 -1.1800 0.0000 C 0 0 0 0 0 0 4.5300 -0.3200 0.0000 C 0 0 0 0 0 0 4.0200 0.5400 0.0000 C 0 0 0 0 0 0 3.0200 0.5400 0.0000 C 0 0 0 0 0 0 5.5300 -0.3200 0.0000 N 0 0 0 0 0 0 6.0400 0.5400 0.0000 O 0 0 0 0 0 0 6.0400 -1.1800 0.0000 O 0 0 0 0 0 0 2.5100 -2.0800 0.0000 Cl 0 0 0 0 0 0 -2.0100 2.2300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 13 1 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 13 14 1 0 13 28 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 27 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 2 0 24 26 1 0 M CHG 2 24 1 26 -1 M END > (389) ST009139 > (389) C20H18ClN3O4 > (389) 399.833435058594 > (389) > (389) 5 > (389) E > (389) 10 > (389) MyriaScreenII > (389) http://myriascreen.com/ > (389) c1(cc(c2ccccc2)oc1C)C(=O)NCCNc1c(cc([N+]([O-])=O)cc1)Cl > (389) N-{2-[(2-chloro-4-nitrophenyl)amino]ethyl}(2-methyl-5-phenyl(3-furyl))carboxam ide > (389) 7 > (389) 4 > (389) 4 > (389) -5.18455362319946 > (389) 5.2712230682373 > (389) 4 > (389) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.4500 -0.5000 0.0000 C 0 0 0 0 0 0 1.4600 -0.5000 0.0000 C 0 0 0 0 0 0 1.9500 0.3600 0.0000 C 0 0 0 0 0 0 2.9700 0.3600 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 2.9700 -1.3600 0.0000 C 0 0 0 0 0 0 1.9500 -1.3600 0.0000 C 0 0 0 0 0 0 1.4300 1.2200 0.0000 I 0 0 0 0 0 0 -0.0600 -1.3600 0.0000 O 0 0 0 0 0 0 -0.0600 0.3600 0.0000 N 0 0 0 0 0 0 -1.0600 0.3600 0.0000 C 0 0 0 0 0 0 -1.6300 1.1600 0.0000 C 0 0 0 0 0 0 -2.5900 0.8500 0.0000 C 0 0 0 0 0 0 -3.4600 1.3600 0.0000 C 0 0 0 0 0 0 -2.5900 -0.1400 0.0000 O 0 0 0 0 0 0 -1.6300 -0.4500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 M END > (390) ST009186 > (390) C11H9IN2O2 > (390) 328.109222412109 > (390) > (390) 5 > (390) F > (390) 10 > (390) MyriaScreenII > (390) http://myriascreen.com/ > (390) C(c1c(I)cccc1)(Nc1noc(c1)C)=O > (390) (2-iodophenyl)-N-(5-methylisoxazol-3-yl)carboxamide > (390) 4 > (390) 4 > (390) 1 > (390) -4.01365852355957 > (390) 3.36429667472839 > (390) 2 > (390) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 2.4900 1.3600 0.0000 C 0 0 0 0 0 0 3.0600 0.5500 0.0000 C 0 0 0 0 0 0 2.6400 -0.3400 0.0000 C 0 0 0 0 0 0 3.2100 -1.2100 0.0000 C 0 0 0 0 0 0 2.3700 -1.7700 0.0000 F 0 0 0 0 0 0 4.0400 -0.6100 0.0000 F 0 0 0 0 0 0 3.8100 -2.0400 0.0000 F 0 0 0 0 0 0 1.6600 -0.4300 0.0000 C 0 0 0 0 0 0 1.0900 0.3700 0.0000 C 0 0 0 0 0 0 1.5100 1.2700 0.0000 C 0 0 0 0 0 0 0.0800 0.2900 0.0000 N 0 0 0 0 0 0 -0.4900 1.0600 0.0000 C 0 0 0 0 0 0 -1.4100 0.7600 0.0000 C 0 0 0 0 0 0 -1.4100 -0.2200 0.0000 C 0 0 0 0 0 0 -0.4900 -0.5200 0.0000 C 0 0 0 0 0 0 -0.1600 -1.5000 0.0000 O 0 0 0 0 0 0 -2.2800 -0.7300 0.0000 C 0 0 0 0 0 0 -3.1500 -0.2200 0.0000 C 0 0 0 0 0 0 -3.1500 0.7600 0.0000 C 0 0 0 0 0 0 -2.2800 1.2700 0.0000 C 0 0 0 0 0 0 -4.0400 1.2400 0.0000 Br 0 0 0 0 0 0 -4.0400 -0.6700 0.0000 Br 0 0 0 0 0 0 -0.1600 2.0400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 10 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 1 0 4 6 1 0 4 7 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 15 1 0 12 13 1 0 12 23 2 0 13 14 1 0 13 20 1 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 18 19 1 0 18 22 1 0 19 20 1 0 19 21 1 0 M END > (391) ST009243 > (391) C15H12Br2F3NO2 > (391) 455.069030761719 > (391) > (391) 5 > (391) G > (391) 10 > (391) MyriaScreenII > (391) http://myriascreen.com/ > (391) c1cc(C(F)(F)F)cc(N2C(C3CC(Br)C(CC3C2=O)Br)=O)c1 > (391) 5,6-dibromo-2-[3-(trifluoromethyl)phenyl]-4,5,6,7,3a,7a-hexahydroisoindole-1,3 -dione > (391) 3 > (391) 4 > (391) 0 > (391) -4.87517166137695 > (391) 4.93440866470337 > (391) 2 > (391) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.2800 1.6700 0.0000 C 0 0 0 0 0 0 0.7300 1.6400 0.0000 S 0 0 0 0 0 0 1.2300 0.7800 0.0000 C 0 0 0 0 0 0 2.2400 0.7800 0.0000 C 0 0 0 0 0 0 2.7300 -0.0800 0.0000 C 0 0 0 0 0 0 2.2400 -0.9400 0.0000 C 0 0 0 0 0 0 2.7300 -1.8000 0.0000 C 0 0 0 0 0 0 3.7500 -1.8000 0.0000 C 0 0 0 0 0 0 4.2600 -2.6700 0.0000 C 0 0 0 0 0 0 5.2700 -2.6700 0.0000 C 0 0 0 0 0 0 4.2300 -0.9400 0.0000 C 0 0 0 0 0 0 3.7500 -0.0800 0.0000 C 0 0 0 0 0 0 2.7300 1.6400 0.0000 O 0 0 0 0 0 0 -0.8500 0.8500 0.0000 S 0 0 0 0 0 0 -1.8000 1.1700 0.0000 C 0 0 0 0 0 0 -1.8000 2.1700 0.0000 C 0 0 0 0 0 0 -2.6600 2.6700 0.0000 C 0 0 0 0 0 0 -3.5200 2.1700 0.0000 C 0 0 0 0 0 0 -3.5200 1.1700 0.0000 C 0 0 0 0 0 0 -2.6600 0.6800 0.0000 C 0 0 0 0 0 0 -4.4100 0.6500 0.0000 O 0 0 0 0 0 0 -4.4100 -0.3800 0.0000 C 0 0 0 0 0 0 -5.2700 -0.8800 0.0000 C 0 0 0 0 0 0 -0.8500 2.4700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 24 2 0 2 3 1 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 1 0 5 12 2 0 6 7 2 0 7 8 1 0 8 9 1 0 8 11 2 0 9 10 1 0 11 12 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 24 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 M END > (392) ST009313 > (392) C19H19NO2S2 > (392) 357.497406005859 > (392) > (392) 5 > (392) H > (392) 10 > (392) MyriaScreenII > (392) http://myriascreen.com/ > (392) c1(nc2ccc(cc2s1)OCC)SCC(c1ccc(cc1)CC)=O > (392) 2-(6-ethoxybenzothiazol-2-ylthio)-1-(4-ethylphenyl)ethan-1-one > (392) 3 > (392) 4 > (392) 5 > (392) -5.32708406448364 > (392) 5.37806034088135 > (392) 2 > (392) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 5.3100 -2.4400 0.0000 C 0 0 0 0 0 0 4.3600 -2.1600 0.0000 C 0 0 0 0 0 0 4.1200 -1.1800 0.0000 C 0 0 0 0 0 0 4.8100 -0.4700 0.0000 C 0 0 0 0 0 0 4.5500 0.4600 0.0000 C 0 0 0 0 0 0 3.5900 0.7200 0.0000 C 0 0 0 0 0 0 3.2700 1.6900 0.0000 C 0 0 0 0 0 0 2.2900 1.9300 0.0000 C 0 0 0 0 0 0 1.6300 1.1900 0.0000 S 0 0 0 0 0 0 0.6400 1.3900 0.0000 C 0 0 0 0 0 0 0.1500 2.2600 0.0000 N 0 0 0 0 0 0 -0.8100 2.0400 0.0000 N 0 0 0 0 0 0 -0.9400 1.0800 0.0000 C 0 0 0 0 0 0 -1.8500 0.6400 0.0000 C 0 0 0 0 0 0 -2.6500 1.2300 0.0000 C 0 0 0 0 0 0 -3.5700 0.8300 0.0000 C 0 0 0 0 0 0 -3.6500 -0.1800 0.0000 C 0 0 0 0 0 0 -2.8500 -0.7500 0.0000 C 0 0 0 0 0 0 -1.9400 -0.3200 0.0000 C 0 0 0 0 0 0 -4.3800 1.4400 0.0000 O 0 0 0 0 0 0 -5.3100 1.0500 0.0000 C 0 0 0 0 0 0 -0.0200 0.6400 0.0000 N 0 0 0 0 0 0 0.1500 -0.3600 0.0000 C 0 0 0 0 0 0 1.1000 -0.6800 0.0000 C 0 0 0 0 0 0 1.2700 -1.6900 0.0000 C 0 0 0 0 0 0 3.9700 2.4400 0.0000 O 0 0 0 0 0 0 2.8900 0.0400 0.0000 C 0 0 0 0 0 0 3.1600 -0.9300 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 28 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 27 1 0 7 8 1 0 7 26 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 22 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 22 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 16 20 1 0 17 18 2 0 18 19 1 0 20 21 1 0 22 23 1 0 23 24 1 0 24 25 2 0 27 28 2 0 M END > (393) ST009323 > (393) C22H23N3O2S > (393) 393.509643554688 > (393) > (393) 5 > (393) A > (393) 11 > (393) MyriaScreenII > (393) http://myriascreen.com/ > (393) CCc1ccc(C(CSc2n(c(nn2)c2cc(OC)ccc2)CC=C)=O)cc1 > (393) 1-(4-ethylphenyl)-2-[5-(3-methoxyphenyl)-4-prop-2-enyl(1,2,4-triazol-3-ylthio) ]ethan-1-one > (393) 5 > (393) 4 > (393) 7 > (393) -5.55547952651978 > (393) 5.49895191192627 > (393) 2 > (393) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.3800 0.8000 0.0000 C 0 0 0 0 0 0 -0.3900 0.8000 0.0000 C 0 0 0 0 0 0 0.1300 -0.0600 0.0000 N 0 0 0 0 0 0 1.1300 -0.0600 0.0000 C 0 0 0 0 0 0 1.6300 -0.9300 0.0000 C 0 0 0 0 0 0 2.6500 -0.9300 0.0000 C 0 0 0 0 0 0 3.1500 -1.8000 0.0000 C 0 0 0 0 0 0 4.1400 -1.8000 0.0000 C 0 0 0 0 0 0 4.6500 -0.9300 0.0000 C 0 0 0 0 0 0 4.1400 -0.0600 0.0000 C 0 0 0 0 0 0 3.1300 -0.0600 0.0000 C 0 0 0 0 0 0 0.1200 1.6600 0.0000 O 0 0 0 0 0 0 -1.9500 -0.0100 0.0000 N 0 0 0 0 0 0 -2.9100 0.2900 0.0000 C 0 0 0 0 0 0 -2.9100 1.2900 0.0000 C 0 0 0 0 0 0 -3.7800 1.8000 0.0000 C 0 0 0 0 0 0 -4.6500 1.2900 0.0000 C 0 0 0 0 0 0 -4.6500 0.3100 0.0000 C 0 0 0 0 0 0 -3.7800 -0.2000 0.0000 C 0 0 0 0 0 0 -1.9500 1.6100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 20 2 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 20 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (394) ST009357 > (394) C16H15N3O > (394) 265.314727783203 > (394) > (394) 5 > (394) B > (394) 11 > (394) MyriaScreenII > (394) http://myriascreen.com/ > (394) c1(nc2ccccc2[nH]1)C(=O)NCCc1ccccc1 > (394) benzimidazol-2-yl-N-(2-phenylethyl)carboxamide > (394) 4 > (394) 4 > (394) 2 > (394) -4.21575355529785 > (394) 3.56564164161682 > (394) 1 > (394) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 3.8800 -0.9500 0.0000 C 0 0 0 0 0 0 3.3600 -1.7900 0.0000 C 0 0 0 0 0 0 2.3500 -1.7500 0.0000 C 0 0 0 0 0 0 1.8900 -0.8800 0.0000 C 0 0 0 0 0 0 0.8900 -0.8700 0.0000 C 0 0 0 0 0 0 0.3700 -1.7200 0.0000 O 0 0 0 0 0 0 0.4000 0.0000 0.0000 N 0 0 0 0 0 0 -0.6000 0.0200 0.0000 N 0 0 0 0 0 0 -1.1800 -0.7900 0.0000 C 0 0 0 0 0 0 -2.1400 -0.4800 0.0000 C 0 0 0 0 0 0 -2.1400 0.5200 0.0000 C 0 0 0 0 0 0 -1.1800 0.8300 0.0000 C 0 0 0 0 0 0 -0.8500 1.7900 0.0000 O 0 0 0 0 0 0 -3.0000 1.0200 0.0000 C 0 0 0 0 0 0 -3.8800 0.5100 0.0000 C 0 0 0 0 0 0 -3.8800 -0.4800 0.0000 C 0 0 0 0 0 0 -3.0000 -0.9800 0.0000 C 0 0 0 0 0 0 -0.8500 -1.7500 0.0000 O 0 0 0 0 0 0 2.4200 -0.0300 0.0000 C 0 0 0 0 0 0 3.4200 -0.0800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 18 2 0 10 11 2 0 10 17 1 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 2 0 15 16 1 0 16 17 2 0 19 20 1 0 M END > (395) ST009491 > (395) C15H10N2O3 > (395) 266.256072998047 > (395) > (395) 5 > (395) C > (395) 11 > (395) MyriaScreenII > (395) http://myriascreen.com/ > (395) c1ccc(C(NN2C(c3ccccc3C2=O)=O)=O)cc1 > (395) N-(1,3-dioxobenzo[c]azolin-2-yl)benzamide > (395) 5 > (395) 4 > (395) 0 > (395) -3.11944890022278 > (395) 4.74725104868412E-02 > (395) 3 > (395) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.1600 2.7700 0.0000 C 0 0 0 0 0 0 -0.1500 1.7500 0.0000 C 0 0 0 0 0 0 -1.0100 1.2600 0.0000 C 0 0 0 0 0 0 -1.0100 0.2600 0.0000 C 0 0 0 0 0 0 -0.1500 -0.2500 0.0000 C 0 0 0 0 0 0 0.7100 0.2600 0.0000 C 0 0 0 0 0 0 0.7100 1.2600 0.0000 C 0 0 0 0 0 0 1.5700 1.7500 0.0000 N 0 0 0 0 0 0 2.4000 1.3000 0.0000 C 0 0 0 0 0 0 3.3300 1.8000 0.0000 O 0 0 0 0 0 0 2.2900 0.3000 0.0000 N 0 0 0 0 0 0 3.0400 -0.3400 0.0000 C 0 0 0 0 0 0 2.6400 -1.2900 0.0000 N 0 0 0 0 0 0 1.6800 -1.1800 0.0000 C 0 0 0 0 0 0 1.4100 -0.2500 0.0000 C 0 0 0 0 0 0 -0.1500 -1.2400 0.0000 N 0 0 0 0 0 0 -0.9700 -1.7100 0.0000 C 0 0 0 0 0 0 -0.9800 -2.7700 0.0000 O 0 0 0 0 0 0 -1.7900 -1.1300 0.0000 N 0 0 0 0 0 0 -1.8100 -0.0900 0.0000 C 0 0 0 0 0 0 -2.7700 0.1500 0.0000 N 0 0 0 0 0 0 -3.3300 -0.6500 0.0000 C 0 0 0 0 0 0 -2.7200 -1.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 16 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 23 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (396) ST009512 > (396) C15H14N6O2 > (396) 310.315399169922 > (396) > (396) 5 > (396) D > (396) 11 > (396) MyriaScreenII > (396) http://myriascreen.com/ > (396) Cc1c(NC(n2cncc2)=O)cc(NC(n2cncc2)=O)cc1 > (396) imidazolyl-N-[3-(imidazolylcarbonylamino)-4-methylphenyl]carboxamide > (396) 8 > (396) 4 > (396) 0 > (396) -3.6385817527771 > (396) 1.14424932003021 > (396) 2 > (396) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.1400 0.7400 0.0000 C 0 0 0 0 0 0 0.8300 0.4900 0.0000 C 0 0 0 0 0 0 1.1700 -0.4700 0.0000 O 0 0 0 0 0 0 1.3900 1.3000 0.0000 N 0 0 0 0 0 0 2.3700 1.3000 0.0000 C 0 0 0 0 0 0 2.8600 2.1600 0.0000 C 0 0 0 0 0 0 3.8500 2.1600 0.0000 C 0 0 0 0 0 0 4.3400 1.3000 0.0000 C 0 0 0 0 0 0 3.8500 0.4200 0.0000 C 0 0 0 0 0 0 2.8600 0.4200 0.0000 C 0 0 0 0 0 0 0.7400 2.0500 0.0000 N 0 0 0 0 0 0 -0.1600 1.7000 0.0000 C 0 0 0 0 0 0 -1.0300 2.2500 0.0000 C 0 0 0 0 0 0 1.0000 3.0300 0.0000 C 0 0 0 0 0 0 -0.9400 0.1300 0.0000 N 0 0 0 0 0 0 -0.8200 -0.8500 0.0000 C 0 0 0 0 0 0 -1.6100 -1.4400 0.0000 C 0 0 0 0 0 0 -1.5200 -2.4500 0.0000 C 0 0 0 0 0 0 -2.3300 -3.0300 0.0000 C 0 0 0 0 0 0 -3.2400 -2.6300 0.0000 C 0 0 0 0 0 0 -3.3200 -1.6100 0.0000 C 0 0 0 0 0 0 -2.5100 -1.0300 0.0000 C 0 0 0 0 0 0 -4.2500 -1.2000 0.0000 O 0 0 0 0 0 0 -4.3400 -0.1800 0.0000 C 0 0 0 0 0 0 -0.5900 -2.8500 0.0000 O 0 0 0 0 0 0 0.2500 -2.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 15 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 11 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 14 1 0 12 13 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 25 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 25 26 1 0 M END > (397) ST009552 > (397) C20H21N3O3 > (397) 351.405151367188 > (397) > (397) 5 > (397) E > (397) 11 > (397) MyriaScreenII > (397) http://myriascreen.com/ > (397) c1(c(n(c2ccccc2)n(c1C)C)=O)/N=C\c1c(ccc(c1)OC)OC > (397) 4-[(1E)-2-(2,5-dimethoxyphenyl)-1-azavinyl]-2,3-dimethyl-1-phenyl-3-pyrazolin- 5-one > (397) 6 > (397) 4 > (397) 3 > (397) -4.72924470901489 > (397) 3.48454833030701 > (397) 3 > (397) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 1.4500 0.0000 C 0 0 0 0 0 0 -1.2700 1.4500 0.0000 C 0 0 0 0 0 0 -1.2700 0.4700 0.0000 C 0 0 0 0 0 0 -2.1100 -0.0100 0.0000 N 0 0 0 0 0 0 -2.9500 0.4800 0.0000 C 0 0 0 0 0 0 -2.9500 1.4400 0.0000 C 0 0 0 0 0 0 -2.1200 1.9400 0.0000 C 0 0 0 0 0 0 -2.1200 2.9100 0.0000 C 0 0 0 0 0 0 -3.7900 -0.0100 0.0000 C 0 0 0 0 0 0 -0.4200 -0.0100 0.0000 S 0 0 0 0 0 0 1.1100 2.1400 0.0000 N 0 0 0 0 0 0 1.2700 -0.0100 0.0000 C 0 0 0 0 0 0 1.2700 -0.9800 0.0000 O 0 0 0 0 0 0 2.1100 0.4800 0.0000 N 0 0 0 0 0 0 2.9500 -0.0100 0.0000 C 0 0 0 0 0 0 2.9500 -0.9800 0.0000 C 0 0 0 0 0 0 3.7900 -1.4500 0.0000 C 0 0 0 0 0 0 3.7900 -2.4300 0.0000 C 0 0 0 0 0 0 2.9500 -2.9100 0.0000 C 0 0 0 0 0 0 2.1100 -2.4300 0.0000 C 0 0 0 0 0 0 2.1100 -1.4500 0.0000 C 0 0 0 0 0 0 3.7900 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 11 1 0 1 13 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 11 1 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 2 0 8 9 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 16 23 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (398) ST009707 > (398) C18H19N3OS > (398) 325.434478759766 > (398) > (398) 5 > (398) F > (398) 11 > (398) MyriaScreenII > (398) http://myriascreen.com/ > (398) c1(c(c2c(cc(nc2s1)C)C)N)C(NC(c1ccccc1)C)=O > (398) (3-amino-4,6-dimethylthiopheno[2,3-b]pyridin-2-yl)-N-(phenylethyl)carboxamide > (398) 4 > (398) 4 > (398) 2 > (398) -4.75900650024414 > (398) 4.49134016036987 > (398) 1 > (398) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.4000 0.2100 0.0000 C 0 0 0 0 0 0 0.4000 1.1500 0.0000 C 0 0 0 0 0 0 2.0700 1.1500 0.0000 C 0 0 0 0 0 0 2.0700 0.2100 0.0000 C 0 0 0 0 0 0 2.8100 -0.2900 0.0000 C 0 0 0 0 0 0 3.8200 -0.2900 0.0000 N 0 0 0 0 0 0 1.2300 -0.2700 0.0000 S 0 0 0 0 0 0 2.8500 1.7300 0.0000 N 0 0 0 0 0 0 -0.4300 1.6400 0.0000 C 0 0 0 0 0 0 -1.2700 1.1500 0.0000 C 0 0 0 0 0 0 -1.2700 0.2100 0.0000 C 0 0 0 0 0 0 -2.1100 -0.2700 0.0000 C 0 0 0 0 0 0 -2.1100 -1.2500 0.0000 C 0 0 0 0 0 0 -2.9700 -1.7300 0.0000 C 0 0 0 0 0 0 -3.8200 -1.2200 0.0000 N 0 0 0 0 0 0 -3.8200 -0.2500 0.0000 C 0 0 0 0 0 0 -2.9500 0.2200 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 18 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 3 0 9 10 2 0 10 11 1 0 11 12 1 0 11 18 2 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (399) ST009829 > (399) C13H8N4S > (399) 252.29948425293 > (399) > (399) 5 > (399) G > (399) 11 > (399) MyriaScreenII > (399) http://myriascreen.com/ > (399) c12c(c(N)c(s1)C#N)ccc(n2)c1ccncc1 > (399) 3-amino-6-(4-pyridyl)thiopheno[2,3-b]pyridine-2-carbonitrile > (399) 4 > (399) 4 > (399) 0 > (399) -3.47442078590393 > (399) 1.28096675872803 > (399) 0 > (399) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.0200 -1.1900 0.0000 C 0 0 0 0 0 0 0.0200 -2.2100 0.0000 C 0 0 0 0 0 0 0.9100 -2.7300 0.0000 N 0 0 0 0 0 0 -0.8600 -2.7300 0.0000 O 0 0 0 0 0 0 -1.7500 -2.2100 0.0000 C 0 0 0 0 0 0 -1.7500 -1.1900 0.0000 C 0 0 0 0 0 0 -0.8600 -0.6800 0.0000 C 0 0 0 0 0 0 -0.8800 0.5100 0.0000 C 0 0 0 0 0 0 -1.7100 1.1800 0.0000 C 0 0 0 0 0 0 -1.7100 2.1500 0.0000 C 0 0 0 0 0 0 -0.9200 2.7300 0.0000 C 0 0 0 0 0 0 -0.0100 2.2000 0.0000 C 0 0 0 0 0 0 -0.0100 1.0900 0.0000 C 0 0 0 0 0 0 0.7200 0.7500 0.0000 Cl 0 0 0 0 0 0 -2.6000 0.7500 0.0000 Cl 0 0 0 0 0 0 -2.6000 -0.6800 0.0000 C 0 0 0 0 0 0 -3.4900 -1.1900 0.0000 C 0 0 0 0 0 0 -3.4900 -2.2100 0.0000 C 0 0 0 0 0 0 -2.6000 -2.7300 0.0000 C 0 0 0 0 0 0 -2.6000 -0.0300 0.0000 O 0 0 0 0 0 0 0.8700 -0.7400 0.0000 C 0 0 0 0 0 0 1.6800 -1.1900 0.0000 O 0 0 0 0 0 0 2.4700 -0.5500 0.0000 C 0 0 0 0 0 0 3.4900 -1.1900 0.0000 C 0 0 0 0 0 0 0.8700 0.0700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 21 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 19 1 0 6 7 1 0 6 16 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 1 0 21 22 1 0 21 25 2 0 22 23 1 0 23 24 1 0 M END > (400) ST009851 > (400) C18H17Cl2NO4 > (400) 382.242706298828 > (400) > (400) 5 > (400) H > (400) 11 > (400) MyriaScreenII > (400) http://myriascreen.com/ > (400) C1(=C(OC2=C(C1c1c(Cl)cccc1Cl)C(=O)CCC2)N)C(=O)OCC > (400) ethyl 2-amino-4-(2,6-dichlorophenyl)-5-oxo-4H-6,7,8-trihydrochromene-3-carboxy late > (400) 5 > (400) 4 > (400) 3 > (400) -4.72486877441406 > (400) 4.11934089660645 > (400) 4 > (400) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.9000 1.2100 0.0000 C 0 0 0 0 0 0 -1.6000 0.5000 0.0000 C 0 0 0 0 0 0 -1.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.9000 -1.2100 0.0000 C 0 0 0 0 0 0 0.1000 -1.2100 0.0000 C 0 0 0 0 0 0 0.8100 -0.5000 0.0000 C 0 0 0 0 0 0 0.8100 0.5000 0.0000 C 0 0 0 0 0 0 0.1000 1.2100 0.0000 C 0 0 0 0 0 0 0.6000 2.0700 0.0000 C 0 0 0 0 0 0 1.6000 2.0700 0.0000 O 0 0 0 0 0 0 0.1000 2.9400 0.0000 O 0 0 0 0 0 0 0.6000 -2.0700 0.0000 C 0 0 0 0 0 0 1.6000 -2.0700 0.0000 O 0 0 0 0 0 0 0.1000 -2.9400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 8 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 12 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 12 13 1 0 12 14 2 0 M END > (401) L159840 > (401) C10H10O4 > (401) 194.186996459961 > (401) > (401) 6 > (401) A > (401) 2 > (401) MyriaScreenII > (401) http://myriascreen.com/ > (401) C1=CC=CC(C=CC1C(O)=O)C(O)=O > (401) cycloocta-2,5,7-triene-1,4-dicarboxylic acid > (401) 4 > (401) 4 > (401) 4 > (401) -2.9555721282959 > (401) 1.47794651985168 > (401) 4 > (401) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 21 0 0 0 0 0 0 0 0999 V2000 -1.6200 0.4700 0.0000 C 0 0 0 0 0 0 -1.6200 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8100 -0.9300 0.0000 C 0 0 0 0 0 0 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 C 0 0 0 0 0 0 0.8100 0.9300 0.0000 C 0 0 0 0 0 0 1.6200 0.4700 0.0000 C 0 0 0 0 0 0 1.6200 -0.4700 0.0000 C 0 0 0 0 0 0 2.4300 -0.9300 0.0000 C 0 0 0 0 0 0 3.2400 -0.4700 0.0000 C 0 0 0 0 0 0 3.2400 0.4700 0.0000 C 0 0 0 0 0 0 2.4300 0.9300 0.0000 C 0 0 0 0 0 0 0.8100 1.8700 0.0000 O 0 0 0 0 0 0 -0.8100 -1.8700 0.0000 O 0 0 0 0 0 0 -2.4300 -0.9300 0.0000 C 0 0 0 0 0 0 -3.2400 -0.4700 0.0000 C 0 0 0 0 0 0 -3.2400 0.4700 0.0000 C 0 0 0 0 0 0 -2.4300 0.9300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 6 13 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (402) L159859 > (402) C16H14O2 > (402) 238.28596496582 > (402) > (402) 6 > (402) B > (402) 2 > (402) MyriaScreenII > (402) http://myriascreen.com/ > (402) c12c(C(C3C2C(c2c3cccc2)O)O)cccc1 > (402) indano[2,1-a]indane-5,10-diol > (402) 2 > (402) 4 > (402) 2 > (402) -3.96507382392883 > (402) 3.25263524055481 > (402) 2 > (402) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -3.4700 -0.9900 0.0000 C 0 0 0 0 0 0 -3.4700 0.0100 0.0000 C 0 0 0 0 0 0 -2.6100 0.5100 0.0000 C 0 0 0 0 0 0 -1.7400 0.0100 0.0000 C 0 0 0 0 0 0 -1.7500 -0.9900 0.0000 C 0 0 0 0 0 0 -2.6100 -1.4900 0.0000 C 0 0 0 0 0 0 -0.9700 -1.6100 0.0000 N 0 0 0 0 0 0 0.0100 -1.4000 0.0000 C 0 0 0 0 0 0 0.4500 -0.5000 0.0000 C 0 0 0 0 0 0 0.0200 0.4100 0.0000 C 0 0 0 0 0 0 -0.9600 0.6300 0.0000 N 0 0 0 0 0 0 0.6500 1.1900 0.0000 C 0 0 0 0 0 0 1.6300 1.0300 0.0000 C 0 0 0 0 0 0 2.2600 1.8100 0.0000 C 0 0 0 0 0 0 1.9000 2.7400 0.0000 C 0 0 0 0 0 0 0.9200 2.9000 0.0000 C 0 0 0 0 0 0 0.2900 2.1200 0.0000 C 0 0 0 0 0 0 0.8800 -1.9000 0.0000 C 0 0 0 0 0 0 0.8800 -2.9000 0.0000 O 0 0 0 0 0 0 1.7400 -1.4000 0.0000 C 0 0 0 0 0 0 2.6100 -1.9000 0.0000 C 0 0 0 0 0 0 3.4700 -1.4000 0.0000 C 0 0 0 0 0 0 3.4700 -0.4000 0.0000 C 0 0 0 0 0 0 2.6100 0.1000 0.0000 C 0 0 0 0 0 0 1.7400 -0.4000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 18 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 18 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (403) L160075 > (403) C22H16N2O > (403) 324.381927490234 > (403) > (403) 6 > (403) C > (403) 2 > (403) MyriaScreenII > (403) http://myriascreen.com/ > (403) c1ccc2c(c1)NC(=CC(=N2)c1ccccc1)C(=O)c1ccccc1 > (403) phenyl 4-phenyl(1H-benzo[b]1,4-diazepin-2-yl) ketone > (403) 3 > (403) 4 > (403) 1 > (403) -4.96318864822388 > (403) 4.74314785003662 > (403) 1 > (403) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.4200 1.9300 0.0000 C 0 0 0 0 0 0 -0.4200 0.9600 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 1.2500 1.9300 0.0000 C 0 0 0 0 0 0 2.0900 2.4100 0.0000 N 0 0 0 0 0 0 2.0900 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 -0.9600 0.0000 C 0 0 0 0 0 0 -2.0900 -1.9300 0.0000 C 0 0 0 0 0 0 -1.2500 -2.4100 0.0000 C 0 0 0 0 0 0 -0.4200 -1.9300 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 0.9600 0.0000 C 0 0 0 0 0 0 -2.0900 1.9300 0.0000 C 0 0 0 0 0 0 -1.2500 2.4100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 7 1 0 5 6 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (404) L160202 > (404) C16H14N2 > (404) 234.300643920898 > (404) > (404) 6 > (404) D > (404) 2 > (404) MyriaScreenII > (404) http://myriascreen.com/ > (404) c12c(/C(C(=C2N)N)=C/c2ccccc2)cccc1 > (404) 1-(phenylmethylene)indene-2,3-diamine > (404) 2 > (404) 4 > (404) 0 > (404) -4.30534076690674 > (404) 4.52071380615234 > (404) 0 > (404) 4 $$$$ 12131116032D http://www.chemnavigator.com 26 26 0 0 0 0 0 0 0 0999 V2000 0.0000 0.7100 0.0000 S 0 0 0 0 0 0 -0.7100 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.7100 0.0000 S 0 0 0 0 0 0 0.7100 0.0000 0.0000 C 0 0 0 0 0 0 1.7100 0.0000 0.0000 C 0 0 0 0 0 0 2.2100 0.8700 0.0000 C 0 0 0 0 0 0 3.2100 0.8700 0.0000 O 0 0 0 0 0 0 3.7100 1.7300 0.0000 C 0 0 0 0 0 0 4.7100 1.7300 0.0000 C 0 0 0 0 0 0 1.7100 1.7300 0.0000 O 0 0 0 0 0 0 2.2100 -0.8700 0.0000 C 0 0 0 0 0 0 3.2100 -0.8700 0.0000 O 0 0 0 0 0 0 3.7100 -1.7300 0.0000 C 0 0 0 0 0 0 4.7100 -1.7300 0.0000 C 0 0 0 0 0 0 1.7100 -1.7300 0.0000 O 0 0 0 0 0 0 -1.7100 0.0000 0.0000 C 0 0 0 0 0 0 -2.2100 -0.8700 0.0000 C 0 0 0 0 0 0 -3.2100 -0.8700 0.0000 O 0 0 0 0 0 0 -3.7100 -1.7300 0.0000 C 0 0 0 0 0 0 -4.7100 -1.7300 0.0000 C 0 0 0 0 0 0 -1.7100 -1.7300 0.0000 O 0 0 0 0 0 0 -2.2100 0.8700 0.0000 C 0 0 0 0 0 0 -3.2100 0.8700 0.0000 O 0 0 0 0 0 0 -3.7100 1.7300 0.0000 C 0 0 0 0 0 0 -4.7100 1.7300 0.0000 C 0 0 0 0 0 0 -1.7100 1.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 11 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 1 0 16 17 1 0 16 22 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 1 0 22 23 1 0 22 26 2 0 23 24 1 0 24 25 1 0 M END > (405) L160318 > (405) C16H20O8S2 > (405) 404.462005615234 > (405) > (405) 6 > (405) E > (405) 2 > (405) MyriaScreenII > (405) http://myriascreen.com/ > (405) s\1\c(sc1=C(/C(OCC)=O)C(OCC)=O)=C(\C(OCC)=O)C(OCC)=O > (405) diethyl 2-{4-[bis(ethoxycarbonyl)methylene]-1,3-dithietan-2-ylidene}propane-1, 3-dioate > (405) 8 > (405) 4 > (405) 12 > (405) -4.46621179580688 > (405) 2.74071669578552 > (405) 8 > (405) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.4300 0.0000 N 0 0 0 0 0 0 -0.8300 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8300 0.0000 0.0000 C 0 0 0 0 0 0 0.8300 0.0000 0.0000 C 0 0 0 0 0 0 0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 1.6500 0.4800 0.0000 C 0 0 0 0 0 0 2.4800 0.0000 0.0000 N 0 0 0 0 0 0 3.3000 0.4800 0.0000 C 0 0 0 0 0 0 2.4800 -0.9500 0.0000 C 0 0 0 0 0 0 1.6500 1.4300 0.0000 O 0 0 0 0 0 0 -1.6500 0.4800 0.0000 C 0 0 0 0 0 0 -2.4800 0.0000 0.0000 N 0 0 0 0 0 0 -3.3000 0.4800 0.0000 C 0 0 0 0 0 0 -2.4800 -0.9500 0.0000 C 0 0 0 0 0 0 -1.6500 1.4300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 11 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 7 9 1 0 11 12 1 0 11 15 2 0 12 13 1 0 12 14 1 0 M END > (406) L161179 > (406) C10H15N3O2 > (406) 209.248123168945 > (406) > (406) 6 > (406) F > (406) 2 > (406) MyriaScreenII > (406) http://myriascreen.com/ > (406) [nH]1cc(c(c1)C(N(C)C)=O)C(N(C)C)=O > (406) [4-(N,N-dimethylcarbamoyl)pyrrol-3-yl]-N,N-dimethylcarboxamide > (406) 5 > (406) 4 > (406) 2 > (406) -2.72723078727722 > (406) -0.700545907020569 > (406) 2 > (406) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 0.7100 0.0000 C 0 0 0 0 0 0 -0.7100 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.7100 0.0000 C 0 0 0 0 0 0 0.7100 0.0000 0.0000 C 0 0 0 0 0 0 1.7100 0.0000 0.0000 N 0 0 0 0 0 0 2.2100 0.8700 0.0000 O 0 0 0 0 0 0 -0.5000 -1.5700 0.0000 C 0 0 0 0 0 0 0.5000 -1.5700 0.0000 C 0 0 0 0 0 0 -1.7100 0.0000 0.0000 N 0 0 0 0 0 0 -2.2100 -0.8700 0.0000 O 0 0 0 0 0 0 0.5000 1.5700 0.0000 C 0 0 0 0 0 0 -0.5000 1.5700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 4 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 9 2 0 3 4 1 0 3 7 1 0 3 8 1 0 4 5 2 0 5 6 1 0 9 10 1 0 M END > (407) L161225 > (407) C8H14N2O2 > (407) 170.211441040039 > (407) > (407) 6 > (407) G > (407) 2 > (407) MyriaScreenII > (407) http://myriascreen.com/ > (407) C\1(\C(C(C1=N/O)(C)C)=N\O)(C)C > (407) 1,3-di(hydroxyimino)-2,2,4,4-tetramethylcyclobutane > (407) 4 > (407) 4 > (407) 2 > (407) -3.05633807182312 > (407) 1.79811763763428 > (407) 2 > (407) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 11 0 0 0 0 0 0 0 0999 V2000 -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 -1.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.7400 -1.5000 0.0000 N 0 0 0 0 0 0 0.1300 -1.0000 0.0000 C 0 0 0 0 0 0 0.1300 0.0000 0.0000 C 0 0 0 0 0 0 -0.7400 0.5000 0.0000 C 0 0 0 0 0 0 -0.7400 1.5000 0.0000 N 0 0 0 0 0 0 0.9900 -1.5000 0.0000 C 0 0 0 0 0 0 0.9900 -0.5000 0.0000 C 0 0 0 0 0 0 -2.4700 -1.5000 0.0000 C 0 0 0 0 0 0 -2.4700 -0.5000 0.0000 C 0 0 0 0 0 0 2.4700 -0.2300 0.0000 Cl 0 0 0 0 0 0 2.4700 -1.2500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 10 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 8 1 0 4 9 1 0 5 6 1 0 6 7 1 0 M END > (408) L161489 > (408) C9H22Cl2N2 > (408) 229.192565917969 > (408) > (408) 6 > (408) H > (408) 2 > (408) MyriaScreenII > (408) http://myriascreen.com/ > (408) C1C(NC(CC1N)(C)C)(C)C.Cl.Cl > (408) 2,2,6,6-tetramethyl-4-piperidylamine, chloride, chloride > (408) 2 > (408) 4 > (408) 0 > (408) -3.58485746383667 > (408) 2.57241630554199 > (408) 0 > (408) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 1.4400 0.0000 N 0 0 0 0 0 0 0.8300 1.4400 0.0000 N 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 1.6700 0.0000 0.0000 C 0 0 0 0 0 0 1.6700 -0.9600 0.0000 C 0 0 0 0 0 0 2.5000 -1.4400 0.0000 C 0 0 0 0 0 0 3.3400 -0.9600 0.0000 N 0 0 0 0 0 0 3.3400 0.0000 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 0.0000 0.0000 C 0 0 0 0 0 0 -2.5000 0.4800 0.0000 C 0 0 0 0 0 0 -3.3400 0.0000 0.0000 C 0 0 0 0 0 0 -3.3400 -0.9600 0.0000 N 0 0 0 0 0 0 -2.5000 -1.4400 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 12 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (409) L161624 > (409) C12H8N4S > (409) 240.288482666016 > (409) > (409) 6 > (409) A > (409) 3 > (409) MyriaScreenII > (409) http://myriascreen.com/ > (409) c1(nnc(s1)c1ccncc1)c1ccncc1 > (409) 2,5-di(4-pyridyl)-1,3,4-thiadiazole > (409) 4 > (409) 4 > (409) 0 > (409) -3.29169392585754 > (409) 0.629967391490936 > (409) 0 > (409) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.8400 0.4800 0.0000 N 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 1.9400 0.0000 N 0 0 0 0 0 0 1.6800 1.9400 0.0000 N 0 0 0 0 0 0 1.6700 0.9700 0.0000 N 0 0 0 0 0 0 -0.8400 2.4200 0.0000 C 0 0 0 0 0 0 -1.6800 1.9400 0.0000 C 0 0 0 0 0 0 -2.5200 2.4200 0.0000 C 0 0 0 0 0 0 -3.3500 1.9400 0.0000 C 0 0 0 0 0 0 -3.3500 0.9700 0.0000 C 0 0 0 0 0 0 -2.5200 0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 0.4800 0.0000 N 0 0 0 0 0 0 0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 1.6800 -1.9400 0.0000 C 0 0 0 0 0 0 2.5200 -2.4200 0.0000 C 0 0 0 0 0 0 3.3500 -1.9400 0.0000 C 0 0 0 0 0 0 3.3500 -0.9700 0.0000 C 0 0 0 0 0 0 2.5200 -0.4800 0.0000 C 0 0 0 0 0 0 2.8700 1.3300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 1 0 2 13 2 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (410) L161772 > (410) C15H22ClN5 > (410) 307.826080322266 > (410) > (410) 6 > (410) B > (410) 3 > (410) MyriaScreenII > (410) http://myriascreen.com/ > (410) n1(c(n(nn1)Cc1ccccc1)=N)CC1CCCCC1.Cl > (410) 1-(cyclohexylmethyl)-4-benzyl-1,2,3,4-tetraazolin-5-imine, chloride > (410) 5 > (410) 4 > (410) 3 > (410) -4.68519449234009 > (410) 4.48609018325806 > (410) 0 > (410) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 1.6900 0.4800 0.0000 N 0 0 0 0 0 0 0.8500 0.9700 0.0000 C 0 0 0 0 0 0 0.8500 1.9400 0.0000 N 0 0 0 0 0 0 2.5300 1.9400 0.0000 N 0 0 0 0 0 0 2.5200 0.9700 0.0000 N 0 0 0 0 0 0 0.0100 2.4200 0.0000 C 0 0 0 0 0 0 -0.8300 1.9400 0.0000 C 0 0 0 0 0 0 -1.6700 2.4200 0.0000 C 0 0 0 0 0 0 -2.5100 1.9400 0.0000 C 0 0 0 0 0 0 -3.3500 2.4200 0.0000 C 0 0 0 0 0 0 -4.1900 1.9400 0.0000 C 0 0 0 0 0 0 -4.1900 0.9700 0.0000 C 0 0 0 0 0 0 -3.3500 0.4800 0.0000 C 0 0 0 0 0 0 -2.5100 0.9700 0.0000 C 0 0 0 0 0 0 0.0100 0.4800 0.0000 N 0 0 0 0 0 0 1.6900 -0.4800 0.0000 C 0 0 0 0 0 0 2.5300 -0.9700 0.0000 C 0 0 0 0 0 0 2.5300 -1.9400 0.0000 C 0 0 0 0 0 0 1.6900 -2.4200 0.0000 C 0 0 0 0 0 0 0.8500 -1.9400 0.0000 C 0 0 0 0 0 0 0.8500 -0.9700 0.0000 C 0 0 0 0 0 0 4.1900 0.2100 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 1 0 2 15 2 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (411) L161829 > (411) C16H24ClN5 > (411) 321.852966308594 > (411) > (411) 6 > (411) C > (411) 3 > (411) MyriaScreenII > (411) http://myriascreen.com/ > (411) n1(c(n(nn1)CCCc1ccccc1)=N)C1CCCCC1.Cl > (411) 1-cyclohexyl-4-(3-phenylpropyl)-1,2,3,4-tetraazolin-5-imine, chloride > (411) 5 > (411) 4 > (411) 4 > (411) -4.85141372680664 > (411) 4.75977087020874 > (411) 0 > (411) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.6600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6600 -1.2000 0.0000 C 0 0 0 0 0 0 -0.8300 -1.6700 0.0000 C 0 0 0 0 0 0 0.0000 -1.2000 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 0.2400 0.0000 C 0 0 0 0 0 0 0.8300 0.2400 0.0000 C 0 0 0 0 0 0 0.8300 1.2000 0.0000 C 0 0 0 0 0 0 2.4800 1.2000 0.0000 N 0 0 0 0 0 0 2.4800 0.2400 0.0000 C 0 0 0 0 0 0 1.6600 -0.2400 0.0000 N 0 0 0 0 0 0 3.3100 -0.2400 0.0000 O 0 0 0 0 0 0 0.0000 1.6700 0.0000 O 0 0 0 0 0 0 -2.4800 -1.6700 0.0000 O 0 0 0 0 0 0 -3.3100 -1.2000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 13 2 0 9 10 1 0 10 11 1 0 10 12 2 0 14 15 1 0 M END > (412) L162345 > (412) C10H16N2O3 > (412) 212.248718261719 > (412) > (412) 6 > (412) D > (412) 3 > (412) MyriaScreenII > (412) http://myriascreen.com/ > (412) C1C(CCC(C1)C1C(NC(N1)=O)=O)OC > (412) 5-(4-methoxycyclohexyl)-1,3-diazolidine-2,4-dione > (412) 5 > (412) 4 > (412) 2 > (412) -2.89713525772095 > (412) 0.420826137065887 > (412) 3 > (412) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.5700 0.0000 0.0000 C 0 0 0 0 0 0 -1.0800 -0.8700 0.0000 C 0 0 0 0 0 0 -2.0800 -0.8700 0.0000 C 0 0 0 0 0 0 -2.5800 -1.7400 0.0000 O 0 0 0 0 0 0 -2.5800 0.0000 0.0000 C 0 0 0 0 0 0 -3.5800 0.0000 0.0000 C 0 0 0 0 0 0 -1.5800 -1.7400 0.0000 C 0 0 0 0 0 0 -2.0800 -2.6000 0.0000 C 0 0 0 0 0 0 -1.5800 -3.4700 0.0000 C 0 0 0 0 0 0 -0.5700 -3.4700 0.0000 C 0 0 0 0 0 0 -0.0700 -2.6000 0.0000 C 0 0 0 0 0 0 -0.5700 -1.7400 0.0000 C 0 0 0 0 0 0 0.9300 0.8700 0.0000 C 0 0 0 0 0 0 1.9300 0.8700 0.0000 C 0 0 0 0 0 0 2.4300 1.7400 0.0000 O 0 0 0 0 0 0 2.5800 0.1700 0.0000 C 0 0 0 0 0 0 3.5800 0.1700 0.0000 C 0 0 0 0 0 0 1.4300 1.7400 0.0000 C 0 0 0 0 0 0 1.9300 2.6000 0.0000 C 0 0 0 0 0 0 1.4300 3.4700 0.0000 C 0 0 0 0 0 0 0.4300 3.4700 0.0000 C 0 0 0 0 0 0 -0.0700 2.6000 0.0000 C 0 0 0 0 0 0 0.4300 1.7400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 8 1 0 6 7 3 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 15 17 1 0 15 19 1 0 17 18 3 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (413) L162728 > (413) C22H22O2 > (413) 318.415466308594 > (413) > (413) 6 > (413) E > (413) 3 > (413) MyriaScreenII > (413) http://myriascreen.com/ > (413) C(CCC(O)(C#C)c1ccccc1)CC(O)(C#C)c1ccccc1 > (413) 3,8-diphenyldeca-1,9-diyne-3,8-diol > (413) 2 > (413) 4 > (413) 7 > (413) -5.16783475875854 > (413) 5.86809587478638 > (413) 2 > (413) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 Br 0 0 0 0 0 0 1.7300 -1.5000 0.0000 N 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 10 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 8 1 0 6 7 1 0 M END > (414) L163058 > (414) C7H8Br2N2 > (414) 279.962005615234 > (414) > (414) 6 > (414) F > (414) 3 > (414) MyriaScreenII > (414) http://myriascreen.com/ > (414) c1(c(nc(c(c1C)Br)N)C)Br > (414) 3,5-dibromo-4,6-dimethyl-2-pyridylamine > (414) 2 > (414) 4 > (414) 0 > (414) -3.64294743537903 > (414) 3.21447563171387 > (414) 0 > (414) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -1.6400 -0.2300 0.0000 S 0 0 0 0 0 0 -2.4600 0.2400 0.0000 C 0 0 0 0 0 0 -2.4600 1.1900 0.0000 C 0 0 0 0 0 0 -0.8200 1.1900 0.0000 C 0 0 0 0 0 0 -0.8200 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 S 0 0 0 0 0 0 0.8200 0.2400 0.0000 N 0 0 0 0 0 0 1.6400 -0.2400 0.0000 C 0 0 0 0 0 0 2.4600 0.2300 0.0000 C 0 0 0 0 0 0 1.6400 -1.1900 0.0000 C 0 0 0 0 0 0 1.6400 0.7100 0.0000 C 0 0 0 0 0 0 0.0000 -1.1800 0.0000 O 0 0 0 0 0 0 0.0000 0.7100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 12 2 0 6 13 2 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 M END > (415) L163139 > (415) C8H13NO2S2 > (415) 219.328765869141 > (415) > (415) 6 > (415) G > (415) 3 > (415) MyriaScreenII > (415) http://myriascreen.com/ > (415) s1cccc1S(NC(C)(C)C)(=O)=O > (415) (tert-butyl)(2-thienylsulfonyl)amine > (415) 3 > (415) 4 > (415) 1 > (415) -3.68782925605774 > (415) 2.78897762298584 > (415) 2 > (415) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -1.6300 -1.1400 0.0000 C 0 0 0 0 0 0 -2.3000 -0.4700 0.0000 C 0 0 0 0 0 0 -2.3000 0.4700 0.0000 C 0 0 0 0 0 0 -1.6300 1.1400 0.0000 C 0 0 0 0 0 0 -0.6800 1.1400 0.0000 C 0 0 0 0 0 0 -0.0100 0.4700 0.0000 C 0 0 0 0 0 0 -0.0100 -0.4700 0.0000 C 0 0 0 0 0 0 -0.6800 -1.1400 0.0000 C 0 0 0 0 0 0 0.8100 -0.9500 0.0000 O 0 0 0 0 0 0 1.6300 -0.4700 0.0000 N 0 0 0 0 0 0 1.6300 0.4700 0.0000 C 0 0 0 0 0 0 2.3000 1.1400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 M END > (416) L163570 > (416) C10H15NO > (416) 165.235244750977 > (416) > (416) 6 > (416) H > (416) 3 > (416) MyriaScreenII > (416) http://myriascreen.com/ > (416) C1C=CCCC2C(C1)ON=C2C > (416) 3-methyl-4,5,8,9,3a,9a-hexahydrocycloocta[1,2-d]isoxazole > (416) 2 > (416) 4 > (416) 0 > (416) -3.74023652076721 > (416) 3.33194589614868 > (416) 1 > (416) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 21 0 0 0 0 0 0 0 0999 V2000 -3.0800 -0.2400 0.0000 O 0 0 0 0 0 0 -2.7700 0.6100 0.0000 C 0 0 0 0 0 0 -1.8700 0.7700 0.0000 C 0 0 0 0 0 0 -1.6000 -0.7700 0.0000 C 0 0 0 0 0 0 -2.4900 -0.9300 0.0000 C 0 0 0 0 0 0 -1.9100 -1.6200 0.0000 C 0 0 0 0 0 0 -2.8000 -1.7800 0.0000 C 0 0 0 0 0 0 -2.2200 -2.4700 0.0000 N 0 0 0 0 0 0 -2.5300 -3.3200 0.0000 C 0 0 0 0 0 0 -1.9500 -4.0200 0.0000 C 0 0 0 0 0 0 -0.7500 -3.0100 0.0000 C 0 0 0 0 0 0 -1.3300 -2.3200 0.0000 C 0 0 0 0 0 0 -1.2500 -1.1900 0.0000 O 0 0 0 0 0 0 -1.5700 1.6200 0.0000 C 0 0 0 0 0 0 -1.5700 2.5300 0.0000 N 0 0 0 0 0 0 -0.7800 2.9800 0.0000 C 0 0 0 0 0 0 -0.7800 3.8800 0.0000 C 0 0 0 0 0 0 -2.3500 3.8800 0.0000 C 0 0 0 0 0 0 -2.3500 2.9800 0.0000 C 0 0 0 0 0 0 -0.3800 -1.6200 0.0000 Cl 0 0 0 0 0 0 -5.5400 -1.4700 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 14 1 0 4 5 1 0 4 13 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 11 12 1 0 14 15 1 0 15 16 1 0 15 19 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (417) L164089 > (417) C15H26Cl2N2O2 > (417) 337.289123535156 > (417) > (417) 6 > (417) A > (417) 4 > (417) MyriaScreenII > (417) http://myriascreen.com/ > (417) O1C=C(C(C1(C)CN1CCCC1)=O)CN1CCCC1.Cl.Cl > (417) 2,4-bis(pyrrolidinylmethyl)-2-methyl-2-hydrofuran-3-one, chloride, chloride > (417) 4 > (417) 4 > (417) 2 > (417) -4.32249784469604 > (417) 2.69404196739197 > (417) 2 > (417) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 19 0 0 0 0 0 0 0 0999 V2000 -1.2100 -0.2300 0.0000 C 0 0 0 0 0 0 -2.0100 0.2300 0.0000 C 0 0 0 0 0 0 -2.0100 1.1600 0.0000 N 0 0 0 0 0 0 -2.8100 1.6200 0.0000 C 0 0 0 0 0 0 -2.8100 2.5500 0.0000 C 0 0 0 0 0 0 -1.2100 2.5500 0.0000 C 0 0 0 0 0 0 -1.2100 1.6200 0.0000 C 0 0 0 0 0 0 -0.4000 0.2300 0.0000 C 0 0 0 0 0 0 0.4000 -0.2300 0.0000 C 0 0 0 0 0 0 1.2100 0.2300 0.0000 C 0 0 0 0 0 0 2.0100 -0.2300 0.0000 C 0 0 0 0 0 0 2.8100 0.2300 0.0000 N 0 0 0 0 0 0 3.6200 -0.2300 0.0000 C 0 0 0 0 0 0 4.4200 0.2300 0.0000 C 0 0 0 0 0 0 3.6200 1.6200 0.0000 C 0 0 0 0 0 0 2.8100 1.1600 0.0000 C 0 0 0 0 0 0 0.4000 -1.1600 0.0000 O 0 0 0 0 0 0 -0.4000 1.1600 0.0000 O 0 0 0 0 0 0 -3.0200 0.4300 0.0000 Cl 0 0 0 0 0 0 -0.2900 -4.9300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 8 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 9 17 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (418) L164097 > (418) C14H26Cl2N2O2 > (418) 325.278106689453 > (418) > (418) 6 > (418) B > (418) 4 > (418) MyriaScreenII > (418) http://myriascreen.com/ > (418) C(CN1CCCC1)C(C(CCN1CCCC1)=O)=O.Cl.Cl > (418) 1,6-dipyrrolidinylhexane-3,4-dione, chloride, chloride > (418) 4 > (418) 4 > (418) 5 > (418) -3.98820233345032 > (418) 1.77924513816833 > (418) 2 > (418) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 -3.0600 1.2200 0.0000 C 0 0 0 0 0 0 -4.0000 1.2200 0.0000 C 0 0 0 0 0 0 -4.4700 0.4100 0.0000 C 0 0 0 0 0 0 -4.0000 -0.4100 0.0000 C 0 0 0 0 0 0 -3.0600 -0.4100 0.0000 C 0 0 0 0 0 0 -2.5900 0.4100 0.0000 C 0 0 0 0 0 0 -1.6500 0.4100 0.0000 C 0 0 0 0 0 0 -1.1800 -0.4100 0.0000 S 0 0 0 0 0 0 -0.2300 -0.4100 0.0000 C 0 0 0 0 0 0 0.2300 0.4100 0.0000 C 0 0 0 0 0 0 -1.1800 1.2200 0.0000 N 0 0 0 0 0 0 1.1800 0.4100 0.0000 S 0 0 0 0 0 0 1.6500 -0.4100 0.0000 C 0 0 0 0 0 0 1.1800 -1.2200 0.0000 N 0 0 0 0 0 0 2.5900 -0.4100 0.0000 C 0 0 0 0 0 0 3.0600 -1.2200 0.0000 C 0 0 0 0 0 0 4.0000 -1.2200 0.0000 C 0 0 0 0 0 0 4.4700 -0.4100 0.0000 C 0 0 0 0 0 0 4.0000 0.4100 0.0000 C 0 0 0 0 0 0 3.0600 0.4100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (419) L165638 > (419) C16H10N2S2 > (419) 294.40087890625 > (419) > (419) 6 > (419) C > (419) 4 > (419) MyriaScreenII > (419) http://myriascreen.com/ > (419) c1ccccc1c1sc2c(n1)sc(n2)c1ccccc1 > (419) 2,5-diphenyl-1,3-thiazolo[5,4-d]1,3-thiazole > (419) 2 > (419) 4 > (419) 0 > (419) -4.93347883224487 > (419) 5.09240436553955 > (419) 0 > (419) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.8200 -0.4700 0.0000 N 0 0 0 0 0 0 0.8200 0.4700 0.0000 C 0 0 0 0 0 0 -0.8200 0.4700 0.0000 C 0 0 0 0 0 0 -0.8200 -0.4700 0.0000 C 0 0 0 0 0 0 0.0000 -0.9400 0.0000 N 0 0 0 0 0 0 -1.6300 -0.9400 0.0000 C 0 0 0 0 0 0 -2.4500 -0.4700 0.0000 C 0 0 0 0 0 0 -1.6300 -1.8900 0.0000 O 0 0 0 0 0 0 -1.6300 0.9400 0.0000 C 0 0 0 0 0 0 1.6300 0.9400 0.0000 C 0 0 0 0 0 0 2.4500 0.4700 0.0000 C 0 0 0 0 0 0 1.6300 1.8900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 2 0 10 11 1 0 10 12 2 0 M END > (420) L166197 > (420) C8H10N2O2 > (420) 166.1796875 > (420) > (420) 6 > (420) D > (420) 4 > (420) MyriaScreenII > (420) http://myriascreen.com/ > (420) n1c(c(c([nH]1)C(C)=O)C)C(C)=O > (420) 3,5-diacetyl-4-methylpyrazole > (420) 4 > (420) 4 > (420) 2 > (420) -2.54917979240417 > (420) -2.95685511082411E-02 > (420) 2 > (420) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.7200 -0.2300 0.0000 C 0 0 0 0 0 0 -1.7200 -1.1500 0.0000 C 0 0 0 0 0 0 -3.3100 -1.1500 0.0000 C 0 0 0 0 0 0 -3.3100 -0.2300 0.0000 C 0 0 0 0 0 0 -2.5100 0.2300 0.0000 N 0 0 0 0 0 0 -4.1000 0.2300 0.0000 C 0 0 0 0 0 0 -4.9000 -0.2300 0.0000 N 0 0 0 0 0 0 -5.7000 0.2300 0.0000 C 0 0 0 0 0 0 -4.9000 -1.1500 0.0000 C 0 0 0 0 0 0 -0.8000 -0.2300 0.0000 C 0 0 0 0 0 0 -0.8000 0.6900 0.0000 C 0 0 0 0 0 0 0.8000 0.6900 0.0000 C 0 0 0 0 0 0 0.8000 -0.2300 0.0000 C 0 0 0 0 0 0 0.0000 -0.6900 0.0000 N 0 0 0 0 0 0 1.7200 -0.2300 0.0000 C 0 0 0 0 0 0 1.7200 0.6900 0.0000 C 0 0 0 0 0 0 3.3100 0.6900 0.0000 C 0 0 0 0 0 0 3.3100 -0.2300 0.0000 C 0 0 0 0 0 0 2.5100 -0.6900 0.0000 N 0 0 0 0 0 0 4.1000 -0.6900 0.0000 C 0 0 0 0 0 0 4.9000 -0.2300 0.0000 N 0 0 0 0 0 0 5.7000 -0.6900 0.0000 C 0 0 0 0 0 0 4.9000 0.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 M END > (421) L166413 > (421) C18H29N5 > (421) 315.461975097656 > (421) > (421) 6 > (421) E > (421) 4 > (421) MyriaScreenII > (421) http://myriascreen.com/ > (421) c1(ccc([nH]1)CN(C)C)C1CCC(N1)c1ccc([nH]1)CN(C)C > (421) {[5-(5-{5-[(dimethylamino)methyl]pyrrol-2-yl}pyrrolidin-2-yl)pyrrol-2-yl]methy l}dimethylamine > (421) 5 > (421) 4 > (421) 4 > (421) -3.75320911407471 > (421) 1.24260234832764 > (421) 0 > (421) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 0.0000 1.1500 0.0000 N 0 0 0 0 0 0 -0.7900 1.6100 0.0000 C 0 0 0 0 0 0 -0.7900 2.5300 0.0000 C 0 0 0 0 0 0 0.8000 2.5300 0.0000 C 0 0 0 0 0 0 0.7900 1.6100 0.0000 C 0 0 0 0 0 0 1.5900 1.1500 0.0000 C 0 0 0 0 0 0 1.5900 0.2300 0.0000 C 0 0 0 0 0 0 3.1800 0.2300 0.0000 C 0 0 0 0 0 0 3.1800 1.1500 0.0000 C 0 0 0 0 0 0 2.3900 1.6100 0.0000 S 0 0 0 0 0 0 -1.5900 1.1500 0.0000 C 0 0 0 0 0 0 -2.3900 1.6100 0.0000 S 0 0 0 0 0 0 -3.1800 1.1500 0.0000 C 0 0 0 0 0 0 -3.1800 0.2300 0.0000 C 0 0 0 0 0 0 -1.5900 0.2300 0.0000 C 0 0 0 0 0 0 0.0000 0.2300 0.0000 C 0 0 0 0 0 0 0.8000 -0.2300 0.0000 C 0 0 0 0 0 0 0.8000 -1.1500 0.0000 C 0 0 0 0 0 0 0.0100 -1.6100 0.0000 C 0 0 0 0 0 0 -0.7900 -1.1500 0.0000 C 0 0 0 0 0 0 -0.7900 -0.2300 0.0000 C 0 0 0 0 0 0 0.0100 -2.5300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (422) L166561 > (422) C18H14N2S2 > (422) 322.454650878906 > (422) > (422) 6 > (422) F > (422) 4 > (422) MyriaScreenII > (422) http://myriascreen.com/ > (422) n1(c(ccc1c1cccs1)c1sccc1)c1ccc(cc1)N > (422) 4-(2,5-di(2-thienyl)pyrrolyl)phenylamine > (422) 2 > (422) 3 > (422) 2 > (422) -5.25961017608643 > (422) 6.11811017990112 > (422) 0 > (422) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 1.7300 -1.5000 0.0000 O 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 7 9 2 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 1 0 M END > (423) L167851 > (423) C11H14O3 > (423) 194.230361938477 > (423) > (423) 6 > (423) G > (423) 4 > (423) MyriaScreenII > (423) http://myriascreen.com/ > (423) C12=C(CC(CC1)C(O)=O)C(CCC2)=O > (423) 8-oxo-1,2,3,4,5,6,7-heptahydronaphthalene-2-carboxylic acid > (423) 3 > (423) 4 > (423) 2 > (423) -3.31749701499939 > (423) 2.07536005973816 > (423) 3 > (423) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 N 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 O 0 0 0 0 0 0 2.6000 1.0000 0.0000 O 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 Br 0 0 0 0 0 0 -2.6000 1.0000 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 1 0 8 9 2 0 9 10 1 0 9 13 1 0 10 11 2 0 10 12 1 0 M END > (424) L168203 > (424) C8H5Br2NO2 > (424) 306.941253662109 > (424) > (424) 6 > (424) H > (424) 4 > (424) MyriaScreenII > (424) http://myriascreen.com/ > (424) c12c(NC(CO1)=O)cc(c(c2)Br)Br > (424) 6,7-dibromo-2H,4H-benzo[e]1,4-oxazin-3-one > (424) 3 > (424) 4 > (424) 0 > (424) -3.27403807640076 > (424) 1.84601211547852 > (424) 2 > (424) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.6900 -0.9700 0.0000 O 0 0 0 0 0 0 0.8500 -0.4900 0.0000 C 0 0 0 0 0 0 0.8500 0.4900 0.0000 C 0 0 0 0 0 0 2.5300 0.4900 0.0000 N 0 0 0 0 0 0 2.5200 -0.4900 0.0000 C 0 0 0 0 0 0 3.3700 -0.9700 0.0000 Cl 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 1.9500 0.0000 C 0 0 0 0 0 0 -0.8400 2.4300 0.0000 C 0 0 0 0 0 0 0.0000 1.9500 0.0000 C 0 0 0 0 0 0 -2.5200 2.4300 0.0000 N 0 0 0 0 0 0 -3.3700 1.9500 0.0000 O 0 0 0 0 0 0 -2.5200 3.4000 0.0000 O 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -1.9500 0.0000 C 0 0 0 0 0 0 -0.8400 -2.4300 0.0000 C 0 0 0 0 0 0 -1.6800 -1.9500 0.0000 C 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5200 -2.4300 0.0000 N 0 0 0 0 0 0 -2.5200 -3.4000 0.0000 O 0 0 0 0 0 0 -3.3700 -1.9500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 16 1 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 13 15 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 2 0 22 24 1 0 M CHG 4 13 1 14 -1 22 1 24 -1 M END > (425) L168653 > (425) C15H8ClN3O5 > (425) 345.698425292969 > (425) > (425) 6 > (425) A > (425) 5 > (425) MyriaScreenII > (425) http://myriascreen.com/ > (425) o1c(c(nc1Cl)c1ccc(cc1)[N+]([O-])=O)c1ccc(cc1)[N+](=O)[O-] > (425) 4,5-bis(4-nitrophenyl)-2-chloro-1,3-oxazole > (425) 8 > (425) 4 > (425) 0 > (425) -4.62060213088989 > (425) 4.3009295463562 > (425) 5 > (425) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 1.2600 -2.4200 0.0000 O 0 0 0 0 0 0 0.4200 -2.9000 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4200 0.0000 C 0 0 0 0 0 0 0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 1.2500 -1.4500 0.0000 C 0 0 0 0 0 0 2.1000 -0.9700 0.0000 S 0 0 0 0 0 0 2.0900 -1.9400 0.0000 C 0 0 0 0 0 0 2.9400 -0.4900 0.0000 O 0 0 0 0 0 0 1.2600 -0.4800 0.0000 O 0 0 0 0 0 0 -1.2600 -2.9000 0.0000 C 0 0 0 0 0 0 -1.2600 -3.8700 0.0000 C 0 0 0 0 0 0 -2.1000 -4.3600 0.0000 C 0 0 0 0 0 0 -2.9400 -3.8700 0.0000 C 0 0 0 0 0 0 -2.9400 -2.9000 0.0000 C 0 0 0 0 0 0 -2.1000 -2.4200 0.0000 C 0 0 0 0 0 0 0.4200 -3.8700 0.0000 C 0 0 0 0 0 0 1.2600 -4.3600 0.0000 C 0 0 0 0 0 0 1.2600 -5.3300 0.0000 C 0 0 0 0 0 0 0.4200 -5.8100 0.0000 C 0 0 0 0 0 0 -0.4200 -5.3300 0.0000 C 0 0 0 0 0 0 -0.4200 -4.3600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 16 1 0 3 4 1 0 3 10 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 6 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (426) L168807 > (426) C16H13NO3S > (426) 299.350158691406 > (426) > (426) 6 > (426) B > (426) 5 > (426) MyriaScreenII > (426) http://myriascreen.com/ > (426) o1c(c(nc1S(C)(=O)=O)c1ccccc1)c1ccccc1 > (426) 2-(methylsulfonyl)-4,5-diphenyl-1,3-oxazole > (426) 4 > (426) 4 > (426) 1 > (426) -4.36992454528809 > (426) 3.48389291763306 > (426) 3 > (426) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 1.6700 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.9600 0.0000 C 0 0 0 0 0 0 2.5000 0.9600 0.0000 C 0 0 0 0 0 0 3.3400 0.4800 0.0000 O 0 0 0 0 0 0 2.5000 -0.9600 0.0000 C 0 0 0 0 0 0 3.3400 -0.4800 0.0000 O 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.9600 0.0000 C 0 0 0 0 0 0 -3.3400 0.4800 0.0000 N 0 0 0 0 0 0 -3.3400 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 -0.9600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 14 2 0 2 3 1 0 2 11 2 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 9 10 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 M END > (427) L168823 > (427) C13H12N2O2 > (427) 228.250564575195 > (427) > (427) 6 > (427) C > (427) 5 > (427) MyriaScreenII > (427) http://myriascreen.com/ > (427) c12c(cc(c(c1)CO)CO)cc1c(c2)nc[nH]1 > (427) [7-(hydroxymethyl)benzo[3,4-f]benzimidazol-6-yl]methan-1-ol > (427) 4 > (427) 4 > (427) 4 > (427) -3.33751511573792 > (427) 1.38797378540039 > (427) 2 > (427) 3 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -1.2700 1.9600 0.0000 C 0 0 0 0 0 0 -1.2700 0.9800 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 0.9800 0.0000 C 0 0 0 0 0 0 0.4200 1.9600 0.0000 C 0 0 0 0 0 0 -0.4200 2.4400 0.0000 C 0 0 0 0 0 0 1.2700 0.4900 0.0000 C 0 0 0 0 0 0 1.2700 -0.4900 0.0000 C 0 0 0 0 0 0 0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 -0.9800 0.0000 C 0 0 0 0 0 0 -1.2700 -1.9600 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4400 0.0000 C 0 0 0 0 0 0 0.4200 -1.9600 0.0000 C 0 0 0 0 0 0 -2.1200 -2.4400 0.0000 S 0 0 0 0 0 0 -2.9600 -1.9600 0.0000 N 0 0 0 0 0 0 -3.8100 -2.4400 0.0000 C 0 0 0 0 0 0 -2.9600 -0.9800 0.0000 C 0 0 0 0 0 0 -2.1200 -3.4200 0.0000 O 0 0 0 0 0 0 -2.1200 -1.4700 0.0000 O 0 0 0 0 0 0 2.1200 -0.9800 0.0000 O 0 0 0 0 0 0 2.9600 -0.4900 0.0000 C 0 0 0 0 0 0 2.9600 0.4900 0.0000 N 0 0 0 0 0 0 3.8100 -0.9800 0.0000 C 0 0 0 0 0 0 -2.1200 2.4400 0.0000 S 0 0 0 0 0 0 -2.1200 3.4200 0.0000 N 0 0 0 0 0 0 -2.9600 3.9100 0.0000 C 0 0 0 0 0 0 -1.2700 3.9100 0.0000 C 0 0 0 0 0 0 -2.9600 1.9600 0.0000 O 0 0 0 0 0 0 -1.2700 2.9300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 23 1 0 8 9 1 0 8 21 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 15 19 2 0 15 20 2 0 16 17 1 0 16 18 1 0 21 22 1 0 22 23 2 0 22 24 1 0 25 26 1 0 25 29 2 0 25 30 2 0 26 27 1 0 26 28 1 0 M END > (428) L168858 > (428) C20H23N3O5S2 > (428) 449.551849365234 > (428) > (428) 6 > (428) D > (428) 5 > (428) MyriaScreenII > (428) http://myriascreen.com/ > (428) c1(ccc(cc1)c1c(c2ccc(cc2)S(N(C)C)(=O)=O)oc(n1)C)S(N(C)C)(=O)=O > (428) {[4-(5-{4-[(dimethylamino)sulfonyl]phenyl}-2-methyl(1,3-oxazol-4-yl))phenyl]su lfonyl}dimethylamine > (428) 8 > (428) 4 > (428) 0 > (428) -4.98740863800049 > (428) 3.06399822235107 > (428) 5 > (428) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -2.5100 1.9300 0.0000 C 0 0 0 0 0 0 -2.5100 0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 0.4800 0.0000 N 0 0 0 0 0 0 -0.8400 0.9600 0.0000 C 0 0 0 0 0 0 -0.8400 1.9300 0.0000 C 0 0 0 0 0 0 -1.6700 2.4100 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 -0.4800 0.0000 N 0 0 0 0 0 0 -2.5100 -0.9600 0.0000 C 0 0 0 0 0 0 -2.5100 -1.9300 0.0000 C 0 0 0 0 0 0 -1.6700 -2.4100 0.0000 C 0 0 0 0 0 0 -0.8400 -1.9300 0.0000 C 0 0 0 0 0 0 0.8400 -0.9600 0.0000 O 0 0 0 0 0 0 1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 1.6700 0.4800 0.0000 N 0 0 0 0 0 0 2.5100 -0.9600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 17 1 0 8 9 1 0 8 15 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 1 0 16 18 2 0 M END > (429) L168866 > (429) C13H9N3O2 > (429) 239.233474731445 > (429) > (429) 6 > (429) E > (429) 5 > (429) MyriaScreenII > (429) http://myriascreen.com/ > (429) c1cnc(cc1)c1c(c2ncccc2)oc([nH]1)=O > (429) 4,5-di(2-pyridyl)-1,3-oxazolin-2-one > (429) 5 > (429) 4 > (429) 2 > (429) -3.32753396034241 > (429) 1.1642986536026 > (429) 2 > (429) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.8200 -0.4700 0.0000 N 0 0 0 0 0 0 -1.6400 0.0000 0.0000 C 0 0 0 0 0 0 -1.6400 0.9500 0.0000 C 0 0 0 0 0 0 0.0000 0.9500 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8200 -0.4800 0.0000 C 0 0 0 0 0 0 1.6400 0.0000 0.0000 O 0 0 0 0 0 0 2.4700 -0.4800 0.0000 C 0 0 0 0 0 0 3.2900 0.0000 0.0000 C 0 0 0 0 0 0 0.8200 -1.4300 0.0000 O 0 0 0 0 0 0 0.8300 1.4300 0.0000 C 0 0 0 0 0 0 -2.4700 1.4300 0.0000 C 0 0 0 0 0 0 -2.4700 -0.4700 0.0000 C 0 0 0 0 0 0 -3.2900 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 13 1 0 3 4 1 0 3 12 1 0 4 5 2 0 4 11 1 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 1 0 13 14 1 0 M END > (430) L169323 > (430) C11H17NO2 > (430) 195.261520385742 > (430) > (430) 6 > (430) F > (430) 5 > (430) MyriaScreenII > (430) http://myriascreen.com/ > (430) [nH]1c(c(c(c1C(OCC)=O)C)C)CC > (430) ethyl 5-ethyl-3,4-dimethylpyrrole-2-carboxylate > (430) 3 > (430) 4 > (430) 4 > (430) -3.70447778701782 > (430) 2.99574542045593 > (430) 2 > (430) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.6800 -1.6900 0.0000 C 0 0 0 0 0 0 -1.6800 -2.6600 0.0000 C 0 0 0 0 0 0 -0.8400 -3.1500 0.0000 O 0 0 0 0 0 0 0.0000 -2.6600 0.0000 C 0 0 0 0 0 0 0.0000 -1.6900 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 O 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 2.5100 -1.2100 0.0000 C 0 0 0 0 0 0 2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 0.8400 1.6900 0.0000 C 0 0 0 0 0 0 0.8400 2.6600 0.0000 C 0 0 0 0 0 0 1.6800 3.1500 0.0000 C 0 0 0 0 0 0 2.5100 2.6600 0.0000 C 0 0 0 0 0 0 2.5100 1.6900 0.0000 C 0 0 0 0 0 0 0.8400 -3.1500 0.0000 O 0 0 0 0 0 0 -2.5100 -3.1500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 12 2 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (431) L169358 > (431) C15H12N2O3 > (431) 268.27197265625 > (431) > (431) 6 > (431) G > (431) 5 > (431) MyriaScreenII > (431) http://myriascreen.com/ > (431) c1c(oc(c(c1O)c1nn(cc1)c1ccccc1)=O)C > (431) 4-hydroxy-6-methyl-3-(1-phenylpyrazol-3-yl)pyran-2-one > (431) 5 > (431) 4 > (431) 2 > (431) -4.05162906646729 > (431) 2.98599314689636 > (431) 3 > (431) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.6500 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6500 -1.1900 0.0000 C 0 0 0 0 0 0 -0.8300 -1.6700 0.0000 O 0 0 0 0 0 0 0.0000 -1.1900 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 1.1900 0.0000 O 0 0 0 0 0 0 0.8300 0.2400 0.0000 C 0 0 0 0 0 0 2.4800 0.2400 0.0000 C 0 0 0 0 0 0 2.4800 1.1900 0.0000 C 0 0 0 0 0 0 1.6500 1.6700 0.0000 N 0 0 0 0 0 0 0.8300 1.1900 0.0000 N 0 0 0 0 0 0 0.8300 -1.6700 0.0000 O 0 0 0 0 0 0 -2.4800 -1.6700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 12 2 0 9 10 2 0 10 11 1 0 11 12 1 0 M END > (432) L169366 > (432) C9H8N2O3 > (432) 192.174194335938 > (432) > (432) 6 > (432) H > (432) 5 > (432) MyriaScreenII > (432) http://myriascreen.com/ > (432) c1c(oc(c(c1O)c1n[nH]cc1)=O)C > (432) 4-hydroxy-6-methyl-3-pyrazol-3-ylpyran-2-one > (432) 5 > (432) 4 > (432) 2 > (432) -2.84492373466492 > (432) 0.863895118236542 > (432) 3 > (432) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.2400 0.2400 0.0000 C 0 0 0 0 0 0 -1.2400 -0.7200 0.0000 C 0 0 0 0 0 0 -0.4100 -1.2000 0.0000 C 0 0 0 0 0 0 0.4100 -0.7200 0.0000 C 0 0 0 0 0 0 0.4100 0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 0.7200 0.0000 C 0 0 0 0 0 0 -0.4100 1.6700 0.0000 O 0 0 0 0 0 0 0.4100 2.1500 0.0000 C 0 0 0 0 0 0 2.0700 0.2400 0.0000 C 0 0 0 0 0 0 2.0700 -0.7200 0.0000 C 0 0 0 0 0 0 1.2400 -1.2000 0.0000 O 0 0 0 0 0 0 2.9000 0.7200 0.0000 O 0 0 0 0 0 0 -0.4100 -2.1500 0.0000 Cl 0 0 0 0 0 0 -2.0700 -1.2000 0.0000 O 0 0 0 0 0 0 -2.9000 -0.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 14 1 0 3 4 1 0 3 13 1 0 4 5 1 0 4 11 1 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 12 2 0 10 11 1 0 14 15 1 0 M END > (433) L169633 > (433) C10H15ClO4 > (433) 234.679397583008 > (433) > (433) 6 > (433) A > (433) 6 > (433) MyriaScreenII > (433) http://myriascreen.com/ > (433) C1C(C(C2C(C1OC)C(CO2)=O)Cl)OC > (433) 2-chloro-3,5-dimethoxy-9-oxabicyclo[4.3.0]nonan-7-one > (433) 4 > (433) 4 > (433) 2 > (433) -2.81570672988892 > (433) -0.481178790330887 > (433) 4 > (433) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -2.9200 -0.7200 0.0000 C 0 0 0 0 0 0 -2.9200 -1.6900 0.0000 C 0 0 0 0 0 0 -2.0800 -2.1700 0.0000 C 0 0 0 0 0 0 -1.2500 -1.6900 0.0000 C 0 0 0 0 0 0 -1.2500 -0.7200 0.0000 C 0 0 0 0 0 0 -2.0800 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.7200 0.0000 C 0 0 0 0 0 0 0.4200 -1.6900 0.0000 C 0 0 0 0 0 0 -0.4200 -2.1700 0.0000 C 0 0 0 0 0 0 1.2500 -0.2400 0.0000 O 0 0 0 0 0 0 1.2500 0.7200 0.0000 C 0 0 0 0 0 0 -0.4200 0.7200 0.0000 N 0 0 0 0 0 0 2.0800 1.2000 0.0000 S 0 0 0 0 0 0 2.9200 0.7200 0.0000 C 0 0 0 0 0 0 2.0800 2.1700 0.0000 O 0 0 0 0 0 0 2.0800 0.2400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 2 0 14 17 2 0 M END > (434) L169692 > (434) C12H9NO3S > (434) 247.274398803711 > (434) > (434) 6 > (434) B > (434) 6 > (434) MyriaScreenII > (434) http://myriascreen.com/ > (434) c1ccc2c(c1)c1c(cc2)oc(n1)S(C)(=O)=O > (434) 2-(methylsulfonyl)benzo[e]benzoxazole > (434) 4 > (434) 4 > (434) 1 > (434) -3.66475129127502 > (434) 1.82174730300903 > (434) 3 > (434) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 -0.8700 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 N 0 0 0 0 0 0 2.6000 0.5000 0.0000 O 0 0 0 0 0 0 1.7300 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 N 0 0 0 0 0 0 1.7300 -2.0000 0.0000 O 0 0 0 0 0 0 -1.7300 1.0000 0.0000 O 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 3 4 2 0 3 12 1 0 4 5 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 11 2 0 12 13 2 0 13 14 1 0 15 16 1 0 M CHG 2 9 1 10 -1 M END > (435) L170372 > (435) C9H10N2O5 > (435) 226.188873291016 > (435) > (435) 6 > (435) C > (435) 6 > (435) MyriaScreenII > (435) http://myriascreen.com/ > (435) c1(cc(cc(c1OC)[N+]([O-])=O)/C=N/O)OC > (435) (3,4-dimethoxy-5-nitrophenyl)(hydroxyimino)methane > (435) 7 > (435) 4 > (435) 4 > (435) -3.15813040733337 > (435) 1.41505801677704 > (435) 5 > (435) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -2.5000 0.0000 N 0 0 0 0 0 0 -4.3300 -3.0000 0.0000 O 0 0 0 0 0 0 -2.6000 -3.0000 0.0000 O 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 N 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.5000 0.0000 C 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 3.4600 1.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 4.3300 2.0000 0.0000 F 0 0 0 0 0 0 2.6000 3.0000 0.0000 Cl 0 0 0 0 0 0 -1.7300 1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 2 0 7 9 1 0 10 11 1 0 10 22 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 20 1 0 18 19 2 0 M CHG 2 7 1 9 -1 M END > (436) L171247 > (436) C15H12ClFN2O3 > (436) 322.723052978516 > (436) > (436) 6 > (436) D > (436) 6 > (436) MyriaScreenII > (436) http://myriascreen.com/ > (436) c1(cc(ccc1)[N+](=O)[O-])C(CCNc1cc(c(cc1)F)Cl)=O > (436) 3-[(3-chloro-4-fluorophenyl)amino]-1-(3-nitrophenyl)propan-1-one > (436) 5 > (436) 4 > (436) 4 > (436) -4.39731073379517 > (436) 3.83960270881653 > (436) 3 > (436) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.6700 -0.7200 0.0000 C 0 0 0 0 0 0 -1.6700 -1.6900 0.0000 C 0 0 0 0 0 0 -0.8400 -2.1700 0.0000 C 0 0 0 0 0 0 0.0000 -1.6900 0.0000 C 0 0 0 0 0 0 0.0000 -0.7200 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.7200 0.0000 C 0 0 0 0 0 0 0.0000 1.2100 0.0000 N 0 0 0 0 0 0 0.8400 0.7200 0.0000 C 0 0 0 0 0 0 1.6700 1.2100 0.0000 C 0 0 0 0 0 0 2.5100 0.7200 0.0000 O 0 0 0 0 0 0 3.3500 1.2100 0.0000 C 0 0 0 0 0 0 3.3500 2.1700 0.0000 C 0 0 0 0 0 0 1.6700 2.1700 0.0000 C 0 0 0 0 0 0 -1.6700 1.2100 0.0000 O 0 0 0 0 0 0 -2.5100 -2.1700 0.0000 C 0 0 0 0 0 0 -3.3500 -1.6900 0.0000 C 0 0 0 0 0 0 -3.3500 -0.7200 0.0000 C 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 15 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 1 0 13 14 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (437) L171913 > (437) C16H17NO2 > (437) 255.316513061523 > (437) > (437) 6 > (437) E > (437) 6 > (437) MyriaScreenII > (437) http://myriascreen.com/ > (437) c12c(cccc1C(NCC1OCCC1)=O)cccc2 > (437) naphthyl-N-(oxolan-2-ylmethyl)carboxamide > (437) 3 > (437) 4 > (437) 3 > (437) -4.21341896057129 > (437) 3.3851261138916 > (437) 2 > (437) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 O 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 S 0 0 0 0 0 0 -2.5200 0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 N 0 0 0 0 0 0 -3.3700 1.7000 0.0000 C 0 0 0 0 0 0 -4.2100 1.2100 0.0000 C 0 0 0 0 0 0 -4.2100 0.2400 0.0000 C 0 0 0 0 0 0 -3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 2.5200 0.2400 0.0000 C 0 0 0 0 0 0 3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 3.3700 -1.2100 0.0000 C 0 0 0 0 0 0 2.5200 -1.7000 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 4.2100 0.2400 0.0000 C 0 0 0 0 0 0 4.2100 1.2100 0.0000 C 0 0 0 0 0 0 3.3700 1.7000 0.0000 C 0 0 0 0 0 0 2.5200 1.2100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 13 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 2 0 6 12 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 13 18 1 0 14 15 1 0 14 22 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (438) L173126 > (438) C18H12N2OS > (438) 304.372161865234 > (438) > (438) 6 > (438) F > (438) 6 > (438) MyriaScreenII > (438) http://myriascreen.com/ > (438) C(=O)(Nc1sc2c(cccc2)n1)c1c2c(ccc1)cccc2 > (438) N-benzothiazol-2-ylnaphthylcarboxamide > (438) 3 > (438) 4 > (438) 1 > (438) -4.84507703781128 > (438) 4.63742351531982 > (438) 1 > (438) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.2100 0.0000 O 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 -1.6700 0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 S 0 0 0 0 0 0 -3.3400 0.2400 0.0000 C 0 0 0 0 0 0 -3.3400 1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 1.2100 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 1.6700 0.2400 0.0000 C 0 0 0 0 0 0 2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 2.5100 -1.2100 0.0000 C 0 0 0 0 0 0 1.6700 -1.6900 0.0000 C 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 3.3400 0.2400 0.0000 C 0 0 0 0 0 0 3.3400 1.2100 0.0000 C 0 0 0 0 0 0 2.5100 1.6900 0.0000 C 0 0 0 0 0 0 1.6700 1.2100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 9 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 18 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (439) L173134 > (439) C14H10N2OS > (439) 254.312286376953 > (439) > (439) 6 > (439) G > (439) 6 > (439) MyriaScreenII > (439) http://myriascreen.com/ > (439) C(=O)(Nc1sccn1)c1c2c(ccc1)cccc2 > (439) naphthyl-N-(1,3-thiazol-2-yl)carboxamide > (439) 3 > (439) 4 > (439) 1 > (439) -4.06194353103638 > (439) 3.07592082023621 > (439) 1 > (439) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 O 0 0 0 0 0 0 -0.4300 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 O 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.7500 0.0000 O 0 0 0 0 0 0 4.7600 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 O 0 0 0 0 0 0 0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 O 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 1.7500 0.0000 O 0 0 0 0 0 0 -4.7600 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 3 4 2 0 3 23 1 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 9 10 3 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 21 1 0 13 14 2 0 14 15 1 0 14 19 1 0 15 16 2 0 16 17 1 0 17 18 1 0 19 20 1 0 21 22 1 0 23 24 1 0 25 26 1 0 M END > (440) L173207 > (440) C20H22O6 > (440) 358.391082763672 > (440) > (440) 6 > (440) H > (440) 6 > (440) MyriaScreenII > (440) http://myriascreen.com/ > (440) c1(cc(c(c(c1)OC)C#Cc1c(cc(cc1OC)OC)OC)OC)OC > (440) 1,3,5-trimethoxy-2-[2-(2,4,6-trimethoxyphenyl)ethynyl]benzene > (440) 6 > (440) 4 > (440) 4 > (440) -4.87743854522705 > (440) 4.30545616149902 > (440) 6 > (440) 0 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 0.4500 -2.9800 0.0000 C 0 0 0 0 0 0 0.4500 -3.9900 0.0000 C 0 0 0 0 0 0 1.3100 -4.5200 0.0000 N 0 0 0 0 0 0 -0.4500 -4.4700 0.0000 O 0 0 0 0 0 0 -1.3000 -3.9900 0.0000 C 0 0 0 0 0 0 -1.3000 -2.9800 0.0000 C 0 0 0 0 0 0 -0.4500 -2.5100 0.0000 C 0 0 0 0 0 0 -0.4500 -1.4900 0.0000 C 0 0 0 0 0 0 0.4500 -0.9800 0.0000 C 0 0 0 0 0 0 0.4500 0.0300 0.0000 C 0 0 0 0 0 0 -0.4500 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0300 0.0000 C 0 0 0 0 0 0 -1.3000 -0.9800 0.0000 C 0 0 0 0 0 0 -0.4500 1.5100 0.0000 O 0 0 0 0 0 0 -1.3000 1.9900 0.0000 C 0 0 0 0 0 0 -1.3000 3.0000 0.0000 C 0 0 0 0 0 0 -0.4500 3.5300 0.0000 C 0 0 0 0 0 0 -0.4500 4.5200 0.0000 C 0 0 0 0 0 0 -1.3000 5.0000 0.0000 C 0 0 0 0 0 0 -2.1700 4.5200 0.0000 C 0 0 0 0 0 0 -2.1700 3.5300 0.0000 C 0 0 0 0 0 0 -2.1700 -2.5100 0.0000 C 0 0 0 0 0 0 -3.0300 -2.9800 0.0000 C 0 0 0 0 0 0 -3.0300 -3.9900 0.0000 C 0 0 0 0 0 0 -2.1700 -4.4700 0.0000 C 0 0 0 0 0 0 -3.8900 -4.4700 0.0000 C 0 0 0 0 0 0 -3.0300 -5.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.4900 0.0000 O 0 0 0 0 0 0 1.3100 -2.4500 0.0000 C 0 0 0 0 0 0 2.1700 -2.9800 0.0000 O 0 0 0 0 0 0 3.0300 -2.4500 0.0000 C 0 0 0 0 0 0 3.8900 -2.9800 0.0000 C 0 0 0 0 0 0 1.3100 -1.4900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 29 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 25 1 0 6 7 1 0 6 22 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 1 0 22 28 2 0 23 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 29 30 1 0 29 33 2 0 30 31 1 0 31 32 1 0 M END > (441) ST009863 > (441) C27H29NO5 > (441) 447.531005859375 > (441) > (441) 6 > (441) A > (441) 7 > (441) MyriaScreenII > (441) http://myriascreen.com/ > (441) C1(=C(OC2=C(C1c1ccc(OCc3ccccc3)cc1)C(CC(C)(C)C2)=O)N)C(=O)OCC > (441) ethyl 2-amino-7,7-dimethyl-5-oxo-4-[4-(phenylmethoxy)phenyl]-4H-6,7,8-trihydro chromene-3-carboxylate > (441) 6 > (441) 3 > (441) 4 > (441) -5.86918497085571 > (441) 6.14167213439941 > (441) 5 > (441) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.4700 -1.0300 0.0000 C 0 0 0 0 0 0 0.4300 -0.5300 0.0000 C 0 0 0 0 0 0 1.3200 -1.0600 0.0000 C 0 0 0 0 0 0 1.3200 -2.0700 0.0000 C 0 0 0 0 0 0 2.2400 -2.5800 0.0000 N 0 0 0 0 0 0 0.4300 -2.6000 0.0000 O 0 0 0 0 0 0 -0.4700 -2.0700 0.0000 C 0 0 0 0 0 0 -1.3800 -2.6000 0.0000 C 0 0 0 0 0 0 2.2400 -0.5600 0.0000 C 0 0 0 0 0 0 3.1600 -0.0600 0.0000 N 0 0 0 0 0 0 0.4300 0.5200 0.0000 C 0 0 0 0 0 0 1.3500 1.0600 0.0000 C 0 0 0 0 0 0 1.3200 2.1000 0.0000 C 0 0 0 0 0 0 0.4300 2.6000 0.0000 C 0 0 0 0 0 0 -0.4700 2.1000 0.0000 C 0 0 0 0 0 0 -0.4700 1.0600 0.0000 C 0 0 0 0 0 0 -1.1600 0.7400 0.0000 Cl 0 0 0 0 0 0 1.9100 0.8400 0.0000 Cl 0 0 0 0 0 0 -1.3600 -0.4900 0.0000 C 0 0 0 0 0 0 -2.2800 -0.9900 0.0000 O 0 0 0 0 0 0 -3.1600 -0.4600 0.0000 C 0 0 0 0 0 0 -1.3800 0.3300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 19 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 3 0 11 12 2 0 11 16 1 0 12 13 1 0 12 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 19 22 2 0 20 21 1 0 M END > (442) ST009876 > (442) C15H12Cl2N2O3 > (442) 339.177368164063 > (442) > (442) 6 > (442) B > (442) 7 > (442) MyriaScreenII > (442) http://myriascreen.com/ > (442) C=1(C(C(C#N)=C(OC1C)N)c1c(Cl)cccc1Cl)C(=O)OC > (442) methyl 6-amino-4-(2,6-dichlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate > (442) 5 > (442) 4 > (442) 2 > (442) -4.2203516960144 > (442) 3.19659805297852 > (442) 3 > (442) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 0.7400 -0.4600 0.0000 C 0 0 0 0 0 0 0.1800 0.3500 0.0000 C 0 0 0 0 0 0 -0.8100 0.3500 0.0000 N 0 0 0 0 0 0 -1.3300 1.2100 0.0000 C 0 0 0 0 0 0 -2.3200 1.2100 0.0000 C 0 0 0 0 0 0 -2.8000 2.0700 0.0000 C 0 0 0 0 0 0 -3.8100 2.0500 0.0000 C 0 0 0 0 0 0 -4.3100 1.1800 0.0000 C 0 0 0 0 0 0 -3.7900 0.3100 0.0000 C 0 0 0 0 0 0 -2.8000 0.3300 0.0000 C 0 0 0 0 0 0 -2.3200 2.9500 0.0000 O 0 0 0 0 0 0 -1.3300 2.9700 0.0000 C 0 0 0 0 0 0 -0.8300 3.8500 0.0000 C 0 0 0 0 0 0 -0.8100 2.0700 0.0000 O 0 0 0 0 0 0 0.7400 1.1600 0.0000 S 0 0 0 0 0 0 1.6900 0.8600 0.0000 C 0 0 0 0 0 0 1.6900 -0.1600 0.0000 C 0 0 0 0 0 0 2.5500 -0.6500 0.0000 C 0 0 0 0 0 0 3.4300 -0.1600 0.0000 C 0 0 0 0 0 0 3.4300 0.8600 0.0000 C 0 0 0 0 0 0 2.5500 1.3500 0.0000 C 0 0 0 0 0 0 4.3100 1.4000 0.0000 C 0 0 0 0 0 0 0.4100 -1.4100 0.0000 C 0 0 0 0 0 0 -0.5600 -1.6000 0.0000 O 0 0 0 0 0 0 1.0900 -2.1600 0.0000 O 0 0 0 0 0 0 0.7600 -3.1100 0.0000 C 0 0 0 0 0 0 1.4100 -3.8500 0.0000 C 0 0 0 0 0 0 -0.2100 -3.2900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 17 1 0 1 23 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 2 0 5 10 1 0 6 7 1 0 6 11 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 M END > (443) ST009895 > (443) C22H27NO4S > (443) 401.526733398438 > (443) > (443) 6 > (443) C > (443) 7 > (443) MyriaScreenII > (443) http://myriascreen.com/ > (443) c1(c(sc2c1CCC(C)C2)NC(c1c(OCC)cccc1)=O)C(OC(C)C)=O > (443) methylethyl 2-[(2-ethoxyphenyl)carbonylamino]-6-methyl-4,5,6,7-tetrahydrobenzo [b]thiophene-3-carboxylate > (443) 5 > (443) 3 > (443) 6 > (443) -5.81045246124268 > (443) 6.74098920822144 > (443) 4 > (443) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -1.0300 -0.2200 0.0000 C 0 0 0 0 0 0 -1.6200 0.5800 0.0000 C 0 0 0 0 0 0 -1.3100 1.5500 0.0000 C 0 0 0 0 0 0 -0.3200 1.7600 0.0000 O 0 0 0 0 0 0 -1.9600 2.2900 0.0000 N 0 0 0 0 0 0 -2.9200 2.1000 0.0000 C 0 0 0 0 0 0 -3.5600 2.8400 0.0000 C 0 0 0 0 0 0 -3.2500 3.7900 0.0000 C 0 0 0 0 0 0 -1.6400 3.2100 0.0000 C 0 0 0 0 0 0 -0.6800 3.4000 0.0000 C 0 0 0 0 0 0 -0.0300 2.6800 0.0000 C 0 0 0 0 0 0 -2.5800 0.2800 0.0000 C 0 0 0 0 0 0 -2.5800 -0.7000 0.0000 N 0 0 0 0 0 0 -1.6200 -1.0500 0.0000 N 0 0 0 0 0 0 -1.2000 -1.9400 0.0000 C 0 0 0 0 0 0 -1.7800 -2.7700 0.0000 C 0 0 0 0 0 0 -1.3700 -3.6800 0.0000 C 0 0 0 0 0 0 -0.3700 -3.7900 0.0000 C 0 0 0 0 0 0 0.2200 -2.9600 0.0000 C 0 0 0 0 0 0 -0.2000 -2.0600 0.0000 C 0 0 0 0 0 0 -0.0100 -0.2200 0.0000 N 0 0 0 0 0 0 0.5000 0.6400 0.0000 C 0 0 0 0 0 0 1.4900 0.6200 0.0000 C 0 0 0 0 0 0 2.0000 1.4600 0.0000 C 0 0 0 0 0 0 1.5600 2.3800 0.0000 C 0 0 0 0 0 0 2.1000 3.2100 0.0000 C 0 0 0 0 0 0 3.1100 3.1800 0.0000 C 0 0 0 0 0 0 3.5600 2.2700 0.0000 C 0 0 0 0 0 0 3.0000 1.4400 0.0000 C 0 0 0 0 0 0 0.3200 0.9500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 14 1 0 1 21 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 1 0 22 23 1 0 22 30 2 0 23 24 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (444) ST009990 > (444) C24H28N4O2 > (444) 404.512084960938 > (444) > (444) 6 > (444) D > (444) 7 > (444) MyriaScreenII > (444) http://myriascreen.com/ > (444) c1(c(C(N(CCC)CCC)=O)cnn1c1ccccc1)NC(=O)Cc1ccccc1 > (444) N-[4-(N,N-dipropylcarbamoyl)-1-phenylpyrazol-5-yl]-2-phenylacetamide > (444) 6 > (444) 4 > (444) 6 > (444) -5.41157817840576 > (444) 4.83082389831543 > (444) 2 > (444) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 0.6700 0.5800 0.0000 C 0 0 0 0 0 0 -0.3100 0.8900 0.0000 C 0 0 0 0 0 0 -0.6900 1.8600 0.0000 C 0 0 0 0 0 0 -0.0300 2.6600 0.0000 O 0 0 0 0 0 0 -1.6800 2.0200 0.0000 N 0 0 0 0 0 0 -2.3100 1.2500 0.0000 C 0 0 0 0 0 0 -3.3100 1.3700 0.0000 C 0 0 0 0 0 0 -3.9000 0.6100 0.0000 C 0 0 0 0 0 0 -4.8700 0.8100 0.0000 C 0 0 0 0 0 0 -3.5200 -0.3400 0.0000 C 0 0 0 0 0 0 -2.5300 -0.4500 0.0000 C 0 0 0 0 0 0 -1.9600 0.3500 0.0000 C 0 0 0 0 0 0 -0.8600 0.0500 0.0000 C 0 0 0 0 0 0 -0.3100 -0.7100 0.0000 N 0 0 0 0 0 0 0.6700 -0.4000 0.0000 N 0 0 0 0 0 0 1.5400 -0.9200 0.0000 C 0 0 0 0 0 0 1.0200 -1.7900 0.0000 C 0 0 0 0 0 0 1.5400 -2.6600 0.0000 C 0 0 0 0 0 0 2.5100 -2.6600 0.0000 C 0 0 0 0 0 0 3.0300 -1.7900 0.0000 C 0 0 0 0 0 0 2.5100 -0.9200 0.0000 C 0 0 0 0 0 0 1.5400 1.1000 0.0000 N 0 0 0 0 0 0 2.4000 0.5800 0.0000 C 0 0 0 0 0 0 3.2700 1.0700 0.0000 C 0 0 0 0 0 0 3.3700 2.0300 0.0000 C 0 0 0 0 0 0 4.3800 2.2400 0.0000 C 0 0 0 0 0 0 4.8700 1.3700 0.0000 C 0 0 0 0 0 0 4.1800 0.6600 0.0000 S 0 0 0 0 0 0 2.4000 -0.4300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 22 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 12 1 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 1 0 23 24 1 0 23 29 2 0 24 25 2 0 24 28 1 0 25 26 1 0 26 27 2 0 27 28 1 0 M END > (445) ST010010 > (445) C22H18N4O2S > (445) 402.476684570313 > (445) > (445) 6 > (445) E > (445) 7 > (445) MyriaScreenII > (445) http://myriascreen.com/ > (445) c1(c(C(Nc2cc(C)ccc2)=O)cnn1c1ccccc1)NC(c1sccc1)=O > (445) N-(3-methylphenyl)[1-phenyl-5-(2-thienylcarbonylamino)pyrazol-4-yl]carboxamide > (445) 6 > (445) 4 > (445) 2 > (445) -5.00242614746094 > (445) 4.24348592758179 > (445) 2 > (445) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 34 0 0 0 0 0 0 0 0999 V2000 5.2400 3.1600 0.0000 C 0 0 0 0 0 0 4.3500 2.7800 0.0000 C 0 0 0 0 0 0 4.2300 1.8000 0.0000 C 0 0 0 0 0 0 5.0100 1.1700 0.0000 C 0 0 0 0 0 0 4.9200 0.2000 0.0000 C 0 0 0 0 0 0 5.7000 -0.3900 0.0000 O 0 0 0 0 0 0 4.0000 -0.2000 0.0000 N 0 0 0 0 0 0 3.1900 0.4000 0.0000 N 0 0 0 0 0 0 2.2900 -0.0100 0.0000 C 0 0 0 0 0 0 1.4900 0.6200 0.0000 C 0 0 0 0 0 0 0.5800 0.2200 0.0000 C 0 0 0 0 0 0 -0.2200 0.8000 0.0000 C 0 0 0 0 0 0 -1.1400 0.4100 0.0000 N 0 0 0 0 0 0 -1.3500 -0.5500 0.0000 C 0 0 0 0 0 0 -0.6800 -1.2900 0.0000 S 0 0 0 0 0 0 -2.3300 -0.6500 0.0000 S 0 0 0 0 0 0 -2.7500 0.2500 0.0000 C 0 0 0 0 0 0 -2.0100 0.9200 0.0000 C 0 0 0 0 0 0 -2.1500 1.9500 0.0000 O 0 0 0 0 0 0 -3.7500 0.5300 0.0000 C 0 0 0 0 0 0 -4.4800 -0.1700 0.0000 C 0 0 0 0 0 0 -4.2900 -1.1300 0.0000 C 0 0 0 0 0 0 -5.0400 -1.8100 0.0000 C 0 0 0 0 0 0 -6.0000 -1.5000 0.0000 C 0 0 0 0 0 0 -6.2100 -0.5300 0.0000 C 0 0 0 0 0 0 -5.4600 0.1400 0.0000 C 0 0 0 0 0 0 -6.7500 -2.2200 0.0000 O 0 0 0 0 0 0 -6.5400 -3.1600 0.0000 C 0 0 0 0 0 0 2.1900 -0.9600 0.0000 O 0 0 0 0 0 0 5.9300 1.5800 0.0000 C 0 0 0 0 0 0 6.0500 2.5800 0.0000 C 0 0 0 0 0 0 6.7500 0.9900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 31 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 30 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 29 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 17 20 2 0 18 19 2 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 27 28 1 0 30 31 2 0 30 32 1 0 M END > (446) ST010092 > (446) C22H21N3O5S2 > (446) 471.557952880859 > (446) > (446) 6 > (446) F > (446) 7 > (446) MyriaScreenII > (446) http://myriascreen.com/ > (446) c1ccc(C(NNC(CCCN2C(SC(/C2=O)=C\c2ccc(OC)cc2)=S)=O)=O)c(O)c1 > (446) N-[(2-hydroxyphenyl)carbonylamino]-4-{5-[(4-methoxyphenyl)methylene]-4-oxo-2-t hioxo(1,3-thiazolidin-3-yl)}butanamide > (446) 8 > (446) 4 > (446) 7 > (446) -4.31252002716064 > (446) 1.66064870357513 > (446) 5 > (446) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 29 0 0 0 0 0 0 0 0999 V2000 -3.5700 -3.9100 0.0000 C 0 0 0 0 0 0 -4.4300 -3.4100 0.0000 C 0 0 0 0 0 0 -5.3100 -3.9300 0.0000 C 0 0 0 0 0 0 -6.1600 -3.4400 0.0000 C 0 0 0 0 0 0 -5.3100 -4.9200 0.0000 O 0 0 0 0 0 0 -2.7000 -3.4100 0.0000 C 0 0 0 0 0 0 -1.8300 -3.9100 0.0000 C 0 0 0 0 0 0 -0.9500 -3.3900 0.0000 C 0 0 0 0 0 0 -0.9500 -2.4300 0.0000 C 0 0 0 0 0 0 -1.8300 -1.9100 0.0000 C 0 0 0 0 0 0 -2.7000 -2.4000 0.0000 C 0 0 0 0 0 0 -0.0500 -1.9400 0.0000 O 0 0 0 0 0 0 -0.0400 -0.9300 0.0000 C 0 0 0 0 0 0 0.8400 -0.4500 0.0000 C 0 0 0 0 0 0 0.8600 0.5500 0.0000 O 0 0 0 0 0 0 1.7400 1.0200 0.0000 C 0 0 0 0 0 0 2.6000 0.5300 0.0000 C 0 0 0 0 0 0 3.4700 1.0000 0.0000 C 0 0 0 0 0 0 3.4900 1.9900 0.0000 C 0 0 0 0 0 0 4.3900 2.4600 0.0000 C 0 0 0 0 0 0 4.4300 3.4700 0.0000 C 0 0 0 0 0 0 5.3100 3.9400 0.0000 C 0 0 0 0 0 0 5.3500 4.9200 0.0000 C 0 0 0 0 0 0 6.1600 3.4300 0.0000 O 0 0 0 0 0 0 5.2400 1.9400 0.0000 O 0 0 0 0 0 0 2.6300 2.5000 0.0000 C 0 0 0 0 0 0 1.7600 2.0100 0.0000 C 0 0 0 0 0 0 -3.5700 -4.9200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 28 2 0 2 3 1 0 3 4 1 0 3 5 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 27 2 0 17 18 2 0 18 19 1 0 19 20 1 0 19 26 2 0 20 21 1 0 20 25 2 0 21 22 1 0 22 23 1 0 22 24 2 0 26 27 1 0 M END > (447) ST010114 > (447) C22H22O6 > (447) 382.4130859375 > (447) > (447) 6 > (447) G > (447) 7 > (447) MyriaScreenII > (447) http://myriascreen.com/ > (447) C(CC(=O)C)(c1ccc(cc1)OCCOc1ccc(C(CC(=O)C)=O)cc1)=O > (447) 1-(4-{2-[4-(3-oxobutanoyl)phenoxy]ethoxy}phenyl)butane-1,3-dione > (447) 6 > (447) 4 > (447) 7 > (447) -4.26735019683838 > (447) 1.62074780464172 > (447) 6 > (447) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.4100 -0.0300 0.0000 C 0 0 0 0 0 0 0.4600 -0.5300 0.0000 C 0 0 0 0 0 0 1.3200 -0.0100 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 2.1600 1.4900 0.0000 C 0 0 0 0 0 0 3.0200 0.9700 0.0000 C 0 0 0 0 0 0 3.0400 0.0100 0.0000 C 0 0 0 0 0 0 2.1800 -0.5000 0.0000 C 0 0 0 0 0 0 0.4600 -1.5300 0.0000 O 0 0 0 0 0 0 -1.2900 -0.5300 0.0000 C 0 0 0 0 0 0 -2.1400 -0.0400 0.0000 C 0 0 0 0 0 0 -2.1500 0.9500 0.0000 C 0 0 0 0 0 0 -1.3100 1.4600 0.0000 C 0 0 0 0 0 0 -0.4300 0.9900 0.0000 C 0 0 0 0 0 0 -1.3200 2.4800 0.0000 Br 0 0 0 0 0 0 -1.3200 -1.5500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 14 1 0 2 3 1 0 2 9 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 10 11 1 0 10 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > (448) ST010162 > (448) C13H10BrNO > (448) 276.132537841797 > (448) > (448) 6 > (448) H > (448) 7 > (448) MyriaScreenII > (448) http://myriascreen.com/ > (448) c1(C(=O)c2ccccc2)c(ccc(c1)Br)N > (448) 2-amino-5-bromophenyl phenyl ketone > (448) 2 > (448) 4 > (448) 1 > (448) -4.03419828414917 > (448) 3.33953094482422 > (448) 1 > (448) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 22 0 0 0 0 0 0 0 0999 V2000 -2.1800 -1.2600 0.0000 C 0 0 0 0 0 0 -2.2100 -0.2600 0.0000 C 0 0 0 0 0 0 -3.0600 0.2400 0.0000 C 0 0 0 0 0 0 -1.3300 0.2400 0.0000 O 0 0 0 0 0 0 -3.0400 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2600 0.0000 C 0 0 0 0 0 0 -3.0400 -2.7500 0.0000 O 0 0 0 0 0 0 -1.3300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4500 -1.2400 0.0000 C 0 0 0 0 0 0 0.4100 -1.7500 0.0000 C 0 0 0 0 0 0 1.2800 -1.2400 0.0000 C 0 0 0 0 0 0 1.2800 -0.2400 0.0000 C 0 0 0 0 0 0 2.1700 0.2600 0.0000 C 0 0 0 0 0 0 2.1700 1.2600 0.0000 C 0 0 0 0 0 0 1.3100 1.7500 0.0000 C 0 0 0 0 0 0 1.3100 2.7500 0.0000 C 0 0 0 0 0 0 0.4500 1.2600 0.0000 O 0 0 0 0 0 0 3.0400 1.7500 0.0000 C 0 0 0 0 0 0 3.0400 2.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.2600 0.0000 O 0 0 0 0 0 0 0.4100 0.2600 0.0000 C 0 0 0 0 0 0 -0.4500 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 2 3 1 0 2 4 2 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 2 0 9 22 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 21 1 0 13 14 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 2 0 18 19 1 0 18 20 2 0 21 22 2 0 M END > (449) ST010170 > (449) C18H22O4 > (449) 302.370269775391 > (449) > (449) 6 > (449) A > (449) 8 > (449) MyriaScreenII > (449) http://myriascreen.com/ > (449) C(C(=O)C)(C(=O)C)Cc1ccc(CC(C(=O)C)C(=O)C)cc1 > (449) 3-{[4-(2-acetyl-3-oxobutyl)phenyl]methyl}pentane-2,4-dione > (449) 4 > (449) 4 > (449) 6 > (449) -3.60705399513245 > (449) 0.468391180038452 > (449) 4 > (449) 0 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -1.7400 -0.4900 0.0000 C 0 0 0 0 0 0 -1.7400 -1.4900 0.0000 C 0 0 0 0 0 0 -2.6000 0.0100 0.0000 O 0 0 0 0 0 0 -0.8900 0.0100 0.0000 N 0 0 0 0 0 0 -0.0100 -0.5100 0.0000 C 0 0 0 0 0 0 0.8700 0.0100 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7200 1.4900 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.0100 0.0000 C 0 0 0 0 0 0 1.7200 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 M END > (450) ST010177 > (450) C9H11NO > (450) 149.192474365234 > (450) > (450) 6 > (450) B > (450) 8 > (450) MyriaScreenII > (450) http://myriascreen.com/ > (450) C(NCc1ccccc1)(=O)C > (450) N-benzylacetamide > (450) 2 > (450) 4 > (450) 1 > (450) -3.07318019866943 > (450) 1.5063601732254 > (450) 1 > (450) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.2600 0.6500 0.0000 C 0 0 0 0 0 0 -0.6100 0.2100 0.0000 C 0 0 0 0 0 0 -0.7600 -0.8000 0.0000 O 0 0 0 0 0 0 -1.3100 0.9000 0.0000 N 0 0 0 0 0 0 -2.2800 0.6700 0.0000 C 0 0 0 0 0 0 -2.5600 -0.2700 0.0000 C 0 0 0 0 0 0 -3.5400 -0.5100 0.0000 C 0 0 0 0 0 0 -4.2200 0.2200 0.0000 C 0 0 0 0 0 0 -3.9300 1.1700 0.0000 C 0 0 0 0 0 0 -2.9700 1.4100 0.0000 C 0 0 0 0 0 0 -0.8800 1.7800 0.0000 N 0 0 0 0 0 0 0.1000 1.6400 0.0000 C 0 0 0 0 0 0 0.7800 2.3700 0.0000 C 0 0 0 0 0 0 -1.3900 2.6700 0.0000 C 0 0 0 0 0 0 1.2100 0.3100 0.0000 N 0 0 0 0 0 0 1.4000 -0.6800 0.0000 C 0 0 0 0 0 0 2.3600 -1.0200 0.0000 C 0 0 0 0 0 0 2.5200 -2.0300 0.0000 C 0 0 0 0 0 0 3.4600 -2.3800 0.0000 C 0 0 0 0 0 0 4.2200 -1.7400 0.0000 C 0 0 0 0 0 0 4.0400 -0.7400 0.0000 C 0 0 0 0 0 0 3.1200 -0.3900 0.0000 C 0 0 0 0 0 0 1.7400 -2.6700 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 15 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 11 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 14 1 0 12 13 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (451) ST010294 > (451) C18H16ClN3O > (451) 325.79736328125 > (451) > (451) 6 > (451) C > (451) 8 > (451) MyriaScreenII > (451) http://myriascreen.com/ > (451) c1(c(n(c2ccccc2)n(c1C)C)=O)/N=C\c1c(Cl)cccc1 > (451) 4-[(1E)-2-(2-chlorophenyl)-1-azavinyl]-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one > (451) 4 > (451) 4 > (451) 1 > (451) -4.81489515304565 > (451) 4.28291845321655 > (451) 1 > (451) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 2.2300 -1.8100 0.0000 C 0 0 0 0 0 0 1.2300 -1.8100 0.0000 C 0 0 0 0 0 0 0.7300 -0.9500 0.0000 C 0 0 0 0 0 0 1.2300 -0.0700 0.0000 C 0 0 0 0 0 0 2.2400 -0.0700 0.0000 C 0 0 0 0 0 0 2.7300 -0.9500 0.0000 C 0 0 0 0 0 0 2.7300 0.7900 0.0000 O 0 0 0 0 0 0 3.7400 0.7900 0.0000 C 0 0 0 0 0 0 4.2500 1.6600 0.0000 C 0 0 0 0 0 0 0.7300 0.7900 0.0000 N 0 0 0 0 0 0 -0.2500 0.7900 0.0000 S 0 0 0 0 0 0 -1.2600 0.7900 0.0000 C 0 0 0 0 0 0 -1.7600 -0.0600 0.0000 C 0 0 0 0 0 0 -2.7500 -0.0600 0.0000 C 0 0 0 0 0 0 -3.2600 0.7900 0.0000 C 0 0 0 0 0 0 -2.7500 1.6500 0.0000 C 0 0 0 0 0 0 -1.7600 1.6600 0.0000 C 0 0 0 0 0 0 -4.2500 0.7900 0.0000 Cl 0 0 0 0 0 0 -0.2500 1.8100 0.0000 O 0 0 0 0 0 0 -0.2400 -0.2200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 19 2 0 11 20 2 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 M END > (452) ST010522 > (452) C14H14ClNO3S > (452) 311.788787841797 > (452) > (452) 6 > (452) D > (452) 8 > (452) MyriaScreenII > (452) http://myriascreen.com/ > (452) c1ccc(NS(c2ccc(cc2)Cl)(=O)=O)c(OCC)c1 > (452) [(4-chlorophenyl)sulfonyl](2-ethoxyphenyl)amine > (452) 4 > (452) 4 > (452) 2 > (452) -4.47540235519409 > (452) 4.08559656143188 > (452) 3 > (452) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 2.9700 -2.6700 0.0000 C 0 0 0 0 0 0 3.4900 -1.8100 0.0000 C 0 0 0 0 0 0 2.9800 -0.9400 0.0000 C 0 0 0 0 0 0 1.9800 -0.9400 0.0000 C 0 0 0 0 0 0 1.4900 -0.0800 0.0000 C 0 0 0 0 0 0 1.9900 0.7900 0.0000 C 0 0 0 0 0 0 2.9800 0.7900 0.0000 C 0 0 0 0 0 0 3.4900 -0.0800 0.0000 C 0 0 0 0 0 0 1.4900 1.6500 0.0000 N 0 0 0 0 0 0 0.5000 1.6500 0.0000 S 0 0 0 0 0 0 -0.4900 1.6500 0.0000 C 0 0 0 0 0 0 -0.9900 0.7900 0.0000 C 0 0 0 0 0 0 -1.9900 0.7900 0.0000 C 0 0 0 0 0 0 -2.5000 1.6400 0.0000 C 0 0 0 0 0 0 -1.9900 2.5100 0.0000 C 0 0 0 0 0 0 -0.9900 2.5300 0.0000 C 0 0 0 0 0 0 -3.4900 1.6400 0.0000 Cl 0 0 0 0 0 0 0.5100 0.6500 0.0000 O 0 0 0 0 0 0 0.5000 2.6700 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 10 11 1 0 10 18 2 0 10 19 2 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 M END > (453) ST010523 > (453) C14H14ClNO2S > (453) 295.789398193359 > (453) > (453) 6 > (453) E > (453) 8 > (453) MyriaScreenII > (453) http://myriascreen.com/ > (453) CCc1ccc(NS(c2ccc(cc2)Cl)(=O)=O)cc1 > (453) [(4-chlorophenyl)sulfonyl](4-ethylphenyl)amine > (453) 3 > (453) 4 > (453) 0 > (453) -4.60915422439575 > (453) 4.61975288391113 > (453) 2 > (453) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 3.0000 2.2300 0.0000 C 0 0 0 0 0 0 2.5100 1.3700 0.0000 C 0 0 0 0 0 0 3.0000 0.5000 0.0000 C 0 0 0 0 0 0 2.4900 -0.3700 0.0000 C 0 0 0 0 0 0 1.5100 -0.3700 0.0000 C 0 0 0 0 0 0 0.9900 0.5000 0.0000 C 0 0 0 0 0 0 1.5100 1.3700 0.0000 C 0 0 0 0 0 0 0.9900 -1.2400 0.0000 N 0 0 0 0 0 0 0.0100 -1.2400 0.0000 S 0 0 0 0 0 0 -0.9900 -1.2400 0.0000 C 0 0 0 0 0 0 -1.5100 -2.0900 0.0000 C 0 0 0 0 0 0 -2.5000 -2.0900 0.0000 C 0 0 0 0 0 0 -3.0000 -1.2500 0.0000 C 0 0 0 0 0 0 -2.5000 -0.3700 0.0000 C 0 0 0 0 0 0 -1.5100 -0.3600 0.0000 C 0 0 0 0 0 0 -4.0000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0.0100 -2.2300 0.0000 O 0 0 0 0 0 0 0.0100 -0.2200 0.0000 O 0 0 0 0 0 0 4.0000 0.5000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 19 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 17 2 0 9 18 2 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 M END > (454) ST010524 > (454) C13H11Cl2NO2S > (454) 316.207275390625 > (454) > (454) 6 > (454) F > (454) 8 > (454) MyriaScreenII > (454) http://myriascreen.com/ > (454) Cc1ccc(cc1Cl)NS(c1ccc(cc1)Cl)(=O)=O > (454) (3-chloro-4-methylphenyl)[(4-chlorophenyl)sulfonyl]amine > (454) 3 > (454) 4 > (454) 0 > (454) -4.62188816070557 > (454) 4.66242074966431 > (454) 2 > (454) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.5300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.5300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.2300 -1.4500 0.0000 C 0 0 0 0 0 0 0.7300 -1.7600 0.0000 C 0 0 0 0 0 0 -1.0300 -2.0300 0.0000 O 0 0 0 0 0 0 -1.8400 -1.4500 0.0000 N 0 0 0 0 0 0 0.0500 0.3100 0.0000 C 0 0 0 0 0 0 1.0500 0.2200 0.0000 N 0 0 0 0 0 0 1.7500 0.9400 0.0000 C 0 0 0 0 0 0 2.7200 0.6800 0.0000 C 0 0 0 0 0 0 3.6900 0.4200 0.0000 N 0 0 0 0 0 0 -0.3600 1.2400 0.0000 O 0 0 0 0 0 0 -2.1100 0.3100 0.0000 C 0 0 0 0 0 0 -3.1000 0.2100 0.0000 C 0 0 0 0 0 0 -3.6900 1.0100 0.0000 C 0 0 0 0 0 0 -3.2700 1.9300 0.0000 C 0 0 0 0 0 0 -2.2800 2.0300 0.0000 C 0 0 0 0 0 0 -1.7000 1.2200 0.0000 C 0 0 0 0 0 0 -3.5100 -0.7000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 13 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 5 1 0 5 6 1 0 7 8 1 0 7 12 2 0 8 9 1 0 9 10 1 0 10 11 3 0 13 14 1 0 13 18 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (455) ST010567 > (455) C13H10ClN3O2 > (455) 275.694122314453 > (455) > (455) 6 > (455) G > (455) 8 > (455) MyriaScreenII > (455) http://myriascreen.com/ > (455) c1(c(c(C)on1)C(=O)NCC#N)c1c(Cl)cccc1 > (455) [3-(2-chlorophenyl)-5-methylisoxazol-4-yl]-N-(cyanomethyl)carboxamide > (455) 5 > (455) 4 > (455) 3 > (455) -3.4673478603363 > (455) 1.32482659816742 > (455) 2 > (455) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 2.9200 -0.1300 0.0000 C 0 0 0 0 0 0 2.9200 -1.1300 0.0000 C 0 0 0 0 0 0 1.9700 -1.4500 0.0000 N 0 0 0 0 0 0 1.3600 -0.6400 0.0000 C 0 0 0 0 0 0 0.3800 -0.6400 0.0000 N 0 0 0 0 0 0 -0.1300 0.2200 0.0000 C 0 0 0 0 0 0 -1.1300 0.2200 0.0000 C 0 0 0 0 0 0 -1.6300 -0.6400 0.0000 C 0 0 0 0 0 0 -2.6400 -0.6400 0.0000 C 0 0 0 0 0 0 -3.1200 0.2200 0.0000 C 0 0 0 0 0 0 -2.6400 1.0900 0.0000 C 0 0 0 0 0 0 -1.6300 1.0900 0.0000 C 0 0 0 0 0 0 -4.1200 0.2200 0.0000 O 0 0 0 0 0 0 -4.6300 1.0800 0.0000 C 0 0 0 0 0 0 0.3800 1.0900 0.0000 O 0 0 0 0 0 0 1.9600 0.1700 0.0000 S 0 0 0 0 0 0 3.7200 0.4500 0.0000 N 0 0 0 0 0 0 3.6200 1.4500 0.0000 O 0 0 0 0 0 0 4.6300 0.0500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 16 1 0 1 17 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 16 1 0 5 6 1 0 6 7 1 0 6 15 2 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 17 18 2 0 17 19 1 0 M CHG 2 17 1 19 -1 M END > (456) ST010654 > (456) C11H9N3O4S > (456) 279.276275634766 > (456) > (456) 6 > (456) H > (456) 8 > (456) MyriaScreenII > (456) http://myriascreen.com/ > (456) c1(sc(NC(c2ccc(cc2)OC)=O)nc1)[N+]([O-])=O > (456) (4-methoxyphenyl)-N-(5-nitro(1,3-thiazol-2-yl))carboxamide > (456) 7 > (456) 4 > (456) 0 > (456) -3.60105061531067 > (456) 1.91450119018555 > (456) 4 > (456) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 0.0100 0.8600 0.0000 C 0 0 0 0 0 0 -0.9800 0.8600 0.0000 C 0 0 0 0 0 0 -1.4900 1.7100 0.0000 C 0 0 0 0 0 0 -2.5000 1.7100 0.0000 C 0 0 0 0 0 0 -2.9900 0.8600 0.0000 C 0 0 0 0 0 0 -2.5000 -0.0100 0.0000 C 0 0 0 0 0 0 -1.4900 -0.0100 0.0000 C 0 0 0 0 0 0 -3.9800 0.8400 0.0000 O 0 0 0 0 0 0 -4.5000 1.7100 0.0000 C 0 0 0 0 0 0 0.5300 -0.0100 0.0000 N 0 0 0 0 0 0 1.5300 -0.0100 0.0000 C 0 0 0 0 0 0 2.0100 -0.8600 0.0000 C 0 0 0 0 0 0 3.0100 -0.8600 0.0000 C 0 0 0 0 0 0 3.5200 -1.7300 0.0000 C 0 0 0 0 0 0 4.5000 -1.7300 0.0000 C 0 0 0 0 0 0 0.5300 1.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 16 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (457) ST010661 > (457) C13H19NO2 > (457) 221.299392700195 > (457) > (457) 6 > (457) A > (457) 9 > (457) MyriaScreenII > (457) http://myriascreen.com/ > (457) C(c1ccc(cc1)OC)(=O)NCCCCC > (457) (4-methoxyphenyl)-N-pentylcarboxamide > (457) 3 > (457) 4 > (457) 4 > (457) -3.97528672218323 > (457) 3.32638025283813 > (457) 2 > (457) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 2.9500 -2.7200 0.0000 C 0 0 0 0 0 0 3.0500 -1.7100 0.0000 C 0 0 0 0 0 0 2.2500 -1.1300 0.0000 C 0 0 0 0 0 0 1.3500 -1.5400 0.0000 C 0 0 0 0 0 0 1.2400 -2.5300 0.0000 C 0 0 0 0 0 0 2.0400 -3.1100 0.0000 C 0 0 0 0 0 0 0.2700 -2.7400 0.0000 N 0 0 0 0 0 0 -0.2400 -1.8700 0.0000 N 0 0 0 0 0 0 0.4300 -1.1300 0.0000 N 0 0 0 0 0 0 0.2300 -0.1500 0.0000 C 0 0 0 0 0 0 -0.7200 0.1500 0.0000 C 0 0 0 0 0 0 -0.9300 1.1300 0.0000 C 0 0 0 0 0 0 -1.8800 1.4500 0.0000 C 0 0 0 0 0 0 -2.6300 0.7800 0.0000 C 0 0 0 0 0 0 -2.4200 -0.2000 0.0000 C 0 0 0 0 0 0 -1.4700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.0900 2.4400 0.0000 N 0 0 0 0 0 0 -3.0500 2.7500 0.0000 O 0 0 0 0 0 0 -1.3500 3.1100 0.0000 O 0 0 0 0 0 0 0.9800 0.5200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 20 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 19 1 0 M CHG 2 17 1 19 -1 M END > (458) ST010708 > (458) C13H8N4O3 > (458) 268.231689453125 > (458) > (458) 6 > (458) B > (458) 9 > (458) MyriaScreenII > (458) http://myriascreen.com/ > (458) c1ccc2n(nnc2c1)C(c1cc([N+]([O-])=O)ccc1)=O > (458) benzotriazolyl 3-nitrophenyl ketone > (458) 7 > (458) 4 > (458) 1 > (458) -3.8078019618988 > (458) 2.13815212249756 > (458) 3 > (458) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.7500 2.1700 0.0000 C 0 0 0 0 0 0 -0.7500 2.1700 0.0000 C 0 0 0 0 0 0 -0.2500 3.0400 0.0000 O 0 0 0 0 0 0 -0.2500 1.3000 0.0000 N 0 0 0 0 0 0 -0.7300 0.4400 0.0000 C 0 0 0 0 0 0 -0.2300 -0.4300 0.0000 C 0 0 0 0 0 0 0.7700 -0.4300 0.0000 N 0 0 0 0 0 0 1.2600 -1.2900 0.0000 C 0 0 0 0 0 0 2.2500 -1.2900 0.0000 C 0 0 0 0 0 0 2.7500 -2.1600 0.0000 C 0 0 0 0 0 0 2.2500 -3.0300 0.0000 C 0 0 0 0 0 0 1.2600 -3.0300 0.0000 C 0 0 0 0 0 0 0.7500 -2.1600 0.0000 C 0 0 0 0 0 0 2.7600 -3.8900 0.0000 N 0 0 0 0 0 0 3.7500 -3.8900 0.0000 O 0 0 0 0 0 0 2.2600 -4.7700 0.0000 O 0 0 0 0 0 0 1.2600 0.4500 0.0000 C 0 0 0 0 0 0 0.7700 1.3100 0.0000 C 0 0 0 0 0 0 -2.2500 3.0400 0.0000 C 0 0 0 0 0 0 -3.2400 3.0400 0.0000 C 0 0 0 0 0 0 -3.7500 2.1600 0.0000 C 0 0 0 0 0 0 -3.2400 1.3100 0.0000 C 0 0 0 0 0 0 -2.2500 1.3000 0.0000 C 0 0 0 0 0 0 -1.7500 3.9000 0.0000 N 0 0 0 0 0 0 -2.2500 4.7700 0.0000 O 0 0 0 0 0 0 -0.7500 3.9200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 19 2 0 1 23 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 18 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 17 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 2 0 14 16 1 0 17 18 1 0 19 20 1 0 19 24 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 25 2 0 24 26 1 0 M CHG 4 14 1 16 -1 24 1 26 -1 M END > (459) ST010764 > (459) C17H16N4O5 > (459) 356.338012695313 > (459) > (459) 6 > (459) C > (459) 9 > (459) MyriaScreenII > (459) http://myriascreen.com/ > (459) c1(C(N2CCN(c3ccc([N+]([O-])=O)cc3)CC2)=O)c([N+]([O-])=O)cccc1 > (459) 2-nitrophenyl 4-(4-nitrophenyl)piperazinyl ketone > (459) 9 > (459) 4 > (459) 1 > (459) -4.50940370559692 > (459) 3.25787234306335 > (459) 5 > (459) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.2500 1.3000 0.0000 C 0 0 0 0 0 0 -0.2600 1.3000 0.0000 C 0 0 0 0 0 0 0.2600 2.1700 0.0000 O 0 0 0 0 0 0 0.2600 0.4300 0.0000 N 0 0 0 0 0 0 -0.2400 -0.4300 0.0000 C 0 0 0 0 0 0 0.2600 -1.2900 0.0000 C 0 0 0 0 0 0 1.2500 -1.2900 0.0000 N 0 0 0 0 0 0 1.7400 -0.4300 0.0000 C 0 0 0 0 0 0 1.2500 0.4500 0.0000 C 0 0 0 0 0 0 1.7400 -2.1500 0.0000 C 0 0 0 0 0 0 1.2500 -3.0300 0.0000 C 0 0 0 0 0 0 1.7400 -3.8900 0.0000 C 0 0 0 0 0 0 2.7500 -3.8900 0.0000 C 0 0 0 0 0 0 3.2500 -3.0100 0.0000 C 0 0 0 0 0 0 2.7500 -2.1500 0.0000 C 0 0 0 0 0 0 -1.7500 2.1600 0.0000 C 0 0 0 0 0 0 -2.7500 2.1600 0.0000 C 0 0 0 0 0 0 -3.2500 1.3000 0.0000 C 0 0 0 0 0 0 -2.7500 0.4300 0.0000 C 0 0 0 0 0 0 -1.7500 0.4300 0.0000 C 0 0 0 0 0 0 -1.2500 3.0300 0.0000 N 0 0 0 0 0 0 -1.7600 3.8900 0.0000 O 0 0 0 0 0 0 -0.2600 3.0300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 20 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 16 21 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 21 23 1 0 M CHG 2 21 1 23 -1 M END > (460) ST010765 > (460) C17H17N3O3 > (460) 311.340393066406 > (460) > (460) 6 > (460) D > (460) 9 > (460) MyriaScreenII > (460) http://myriascreen.com/ > (460) c1(C(N2CCN(CC2)c2ccccc2)=O)c([N+]([O-])=O)cccc1 > (460) 2-nitrophenyl 4-phenylpiperazinyl ketone > (460) 6 > (460) 4 > (460) 1 > (460) -4.51630878448486 > (460) 3.57647919654846 > (460) 3 > (460) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 3.9600 -0.7900 0.0000 C 0 0 0 0 0 0 3.7300 0.1900 0.0000 C 0 0 0 0 0 0 2.8000 0.4900 0.0000 C 0 0 0 0 0 0 2.0500 -0.1800 0.0000 C 0 0 0 0 0 0 2.2600 -1.1500 0.0000 C 0 0 0 0 0 0 3.2100 -1.4600 0.0000 C 0 0 0 0 0 0 1.4100 -1.6600 0.0000 N 0 0 0 0 0 0 0.6500 -0.9900 0.0000 N 0 0 0 0 0 0 1.0600 -0.0800 0.0000 N 0 0 0 0 0 0 0.5500 0.8000 0.0000 C 0 0 0 0 0 0 -0.4400 0.8000 0.0000 C 0 0 0 0 0 0 -0.9400 1.6600 0.0000 C 0 0 0 0 0 0 -1.9400 1.6600 0.0000 C 0 0 0 0 0 0 -2.4400 0.7800 0.0000 C 0 0 0 0 0 0 -1.9400 -0.0700 0.0000 C 0 0 0 0 0 0 -0.9400 -0.0800 0.0000 C 0 0 0 0 0 0 -3.4500 0.7800 0.0000 N 0 0 0 0 0 0 -3.9500 -0.0900 0.0000 O 0 0 0 0 0 0 -3.9600 1.6500 0.0000 O 0 0 0 0 0 0 1.0600 1.6600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 20 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 2 0 17 19 1 0 M CHG 2 17 1 19 -1 M END > (461) ST010777 > (461) C13H8N4O3 > (461) 268.231689453125 > (461) > (461) 6 > (461) E > (461) 9 > (461) MyriaScreenII > (461) http://myriascreen.com/ > (461) c1ccc2n(nnc2c1)C(c1ccc([N+]([O-])=O)cc1)=O > (461) benzotriazolyl 4-nitrophenyl ketone > (461) 7 > (461) 4 > (461) 0 > (461) -3.80158090591431 > (461) 2.10630011558533 > (461) 3 > (461) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 3.7600 -0.8500 0.0000 C 0 0 0 0 0 0 3.2400 0.0100 0.0000 C 0 0 0 0 0 0 2.2500 0.0100 0.0000 C 0 0 0 0 0 0 1.7700 -0.8600 0.0000 C 0 0 0 0 0 0 2.2600 -1.7100 0.0000 C 0 0 0 0 0 0 3.2700 -1.7100 0.0000 C 0 0 0 0 0 0 1.7700 -2.5900 0.0000 C 0 0 0 0 0 0 0.7500 -2.5900 0.0000 C 0 0 0 0 0 0 0.2500 -1.7100 0.0000 C 0 0 0 0 0 0 0.7500 -0.8600 0.0000 N 0 0 0 0 0 0 0.2500 0.0100 0.0000 C 0 0 0 0 0 0 -0.7400 0.0100 0.0000 C 0 0 0 0 0 0 -1.2400 0.8600 0.0000 C 0 0 0 0 0 0 -2.2400 0.8600 0.0000 C 0 0 0 0 0 0 -2.7400 0.0100 0.0000 C 0 0 0 0 0 0 -3.7400 -0.0100 0.0000 C 0 0 0 0 0 0 -2.2400 -0.8600 0.0000 C 0 0 0 0 0 0 -1.2400 -0.8600 0.0000 C 0 0 0 0 0 0 -2.7500 1.7300 0.0000 N 0 0 0 0 0 0 -3.7600 1.7200 0.0000 O 0 0 0 0 0 0 -2.2600 2.5900 0.0000 O 0 0 0 0 0 0 0.7700 0.8900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 22 2 0 12 13 2 0 12 18 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 17 1 0 17 18 2 0 19 20 2 0 19 21 1 0 M CHG 2 19 1 21 -1 M END > (462) ST010806 > (462) C17H16N2O3 > (462) 296.325714111328 > (462) > (462) 6 > (462) F > (462) 9 > (462) MyriaScreenII > (462) http://myriascreen.com/ > (462) c1ccc2N(C(c3cc([N+]([O-])=O)c(cc3)C)=O)CCCc2c1 > (462) 4-methyl-3-nitrophenyl 1,2,3,4-tetrahydroquinolyl ketone > (462) 5 > (462) 4 > (462) 1 > (462) -4.6787281036377 > (462) 4.40999269485474 > (462) 3 > (462) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 3.5200 -0.8100 0.0000 C 0 0 0 0 0 0 3.5400 -1.8100 0.0000 C 0 0 0 0 0 0 2.5700 -2.1200 0.0000 C 0 0 0 0 0 0 1.9800 -1.3100 0.0000 C 0 0 0 0 0 0 2.5700 -0.5000 0.0000 C 0 0 0 0 0 0 0.9800 -1.3100 0.0000 N 0 0 0 0 0 0 0.4800 -0.4600 0.0000 C 0 0 0 0 0 0 -0.5300 -0.4600 0.0000 C 0 0 0 0 0 0 -1.0200 0.4100 0.0000 C 0 0 0 0 0 0 -2.0300 0.4100 0.0000 C 0 0 0 0 0 0 -2.5200 -0.4600 0.0000 C 0 0 0 0 0 0 -3.5300 -0.4600 0.0000 C 0 0 0 0 0 0 -2.0200 -1.3100 0.0000 C 0 0 0 0 0 0 -1.0200 -1.3100 0.0000 C 0 0 0 0 0 0 -2.5300 1.2700 0.0000 N 0 0 0 0 0 0 -3.5400 1.2600 0.0000 O 0 0 0 0 0 0 -2.0300 2.1200 0.0000 O 0 0 0 0 0 0 0.9800 0.4200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 18 2 0 8 9 2 0 8 14 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 13 1 0 13 14 2 0 15 16 2 0 15 17 1 0 M CHG 2 15 1 17 -1 M END > (463) ST010821 > (463) C13H16N2O3 > (463) 248.281723022461 > (463) > (463) 6 > (463) G > (463) 9 > (463) MyriaScreenII > (463) http://myriascreen.com/ > (463) C1CC(NC(c2cc([N+]([O-])=O)c(cc2)C)=O)CC1 > (463) N-cyclopentyl(4-methyl-3-nitrophenyl)carboxamide > (463) 5 > (463) 4 > (463) 2 > (463) -4.0473484992981 > (463) 3.54195261001587 > (463) 3 > (463) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 4.2500 0.3800 0.0000 C 0 0 0 0 0 0 3.7500 1.2400 0.0000 C 0 0 0 0 0 0 2.7500 1.2400 0.0000 C 0 0 0 0 0 0 2.2400 0.3800 0.0000 C 0 0 0 0 0 0 2.7500 -0.5000 0.0000 C 0 0 0 0 0 0 3.7500 -0.5000 0.0000 C 0 0 0 0 0 0 1.2500 0.3700 0.0000 N 0 0 0 0 0 0 0.7500 -0.5000 0.0000 C 0 0 0 0 0 0 -0.2400 -0.5000 0.0000 C 0 0 0 0 0 0 -0.7300 -1.3500 0.0000 C 0 0 0 0 0 0 -0.2400 -2.2300 0.0000 C 0 0 0 0 0 0 0.7600 -2.2300 0.0000 C 0 0 0 0 0 0 1.2700 -1.3500 0.0000 C 0 0 0 0 0 0 0.7400 1.2400 0.0000 N 0 0 0 0 0 0 -0.2500 1.2300 0.0000 S 0 0 0 0 0 0 -1.2500 1.2300 0.0000 C 0 0 0 0 0 0 -1.7400 0.3700 0.0000 C 0 0 0 0 0 0 -2.7400 0.3700 0.0000 C 0 0 0 0 0 0 -3.2400 1.2300 0.0000 C 0 0 0 0 0 0 -2.7400 2.0900 0.0000 C 0 0 0 0 0 0 -1.7400 2.0900 0.0000 C 0 0 0 0 0 0 -4.2500 1.2300 0.0000 C 0 0 0 0 0 0 -0.2500 0.2300 0.0000 O 0 0 0 0 0 0 -0.2500 2.2300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 14 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 15 23 2 0 15 24 2 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 M END > (464) ST010921 > (464) C19H18N2O2S > (464) 338.430206298828 > (464) > (464) 6 > (464) H > (464) 9 > (464) MyriaScreenII > (464) http://myriascreen.com/ > (464) c1ccc(N(NS(c2ccc(C)cc2)(=O)=O)c2ccccc2)cc1 > (464) (diphenylamino)[(4-methylphenyl)sulfonyl]amine > (464) 4 > (464) 4 > (464) 0 > (464) -5.02862310409546 > (464) 5.11108589172363 > (464) 2 > (464) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 3.0100 -1.7900 0.0000 C 0 0 0 0 0 0 2.0100 -1.7900 0.0000 C 0 0 0 0 0 0 1.5100 -0.9300 0.0000 C 0 0 0 0 0 0 1.9900 -0.0700 0.0000 C 0 0 0 0 0 0 3.0000 -0.0500 0.0000 C 0 0 0 0 0 0 3.5100 -0.9200 0.0000 C 0 0 0 0 0 0 1.5000 0.8000 0.0000 N 0 0 0 0 0 0 1.9900 1.6700 0.0000 C 0 0 0 0 0 0 2.9800 1.6700 0.0000 C 0 0 0 0 0 0 0.4900 0.8000 0.0000 S 0 0 0 0 0 0 -0.5100 0.8000 0.0000 C 0 0 0 0 0 0 -1.0100 1.6500 0.0000 C 0 0 0 0 0 0 -2.0200 1.6500 0.0000 C 0 0 0 0 0 0 -2.5100 0.8000 0.0000 C 0 0 0 0 0 0 -2.0200 -0.0700 0.0000 C 0 0 0 0 0 0 -1.0100 -0.0700 0.0000 C 0 0 0 0 0 0 -3.5100 0.7800 0.0000 C 0 0 0 0 0 0 0.4900 -0.2100 0.0000 O 0 0 0 0 0 0 0.4900 1.7900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 10 18 2 0 10 19 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (465) ST010923 > (465) C15H17NO2S > (465) 275.371520996094 > (465) > (465) 6 > (465) A > (465) 10 > (465) MyriaScreenII > (465) http://myriascreen.com/ > (465) c1ccc(N(S(c2ccc(cc2)C)(=O)=O)CC)cc1 > (465) ethyl[(4-methylphenyl)sulfonyl]phenylamine > (465) 3 > (465) 4 > (465) 1 > (465) -4.52928161621094 > (465) 4.02804279327393 > (465) 2 > (465) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 3.5100 -2.2200 0.0000 C 0 0 0 0 0 0 3.0000 -1.3700 0.0000 C 0 0 0 0 0 0 3.4900 -0.4800 0.0000 C 0 0 0 0 0 0 3.0000 0.3700 0.0000 C 0 0 0 0 0 0 1.9900 0.3700 0.0000 C 0 0 0 0 0 0 1.4900 -0.5100 0.0000 C 0 0 0 0 0 0 2.0000 -1.3700 0.0000 C 0 0 0 0 0 0 1.4900 1.2300 0.0000 N 0 0 0 0 0 0 0.4800 1.2100 0.0000 S 0 0 0 0 0 0 -0.5100 1.2100 0.0000 C 0 0 0 0 0 0 -1.0100 0.3600 0.0000 C 0 0 0 0 0 0 -2.0100 0.3600 0.0000 C 0 0 0 0 0 0 -2.5100 1.2100 0.0000 C 0 0 0 0 0 0 -2.0100 2.0800 0.0000 C 0 0 0 0 0 0 -1.0100 2.0900 0.0000 C 0 0 0 0 0 0 -3.5100 1.2100 0.0000 F 0 0 0 0 0 0 0.4800 0.2200 0.0000 O 0 0 0 0 0 0 0.4800 2.2200 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 17 2 0 9 18 2 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 M END > (466) ST010926 > (466) C13H12FNO2S > (466) 265.308227539063 > (466) > (466) 6 > (466) B > (466) 10 > (466) MyriaScreenII > (466) http://myriascreen.com/ > (466) Cc1ccc(NS(c2ccc(cc2)F)(=O)=O)cc1 > (466) [(4-fluorophenyl)sulfonyl](4-methylphenyl)amine > (466) 3 > (466) 4 > (466) 0 > (466) -4.1845850944519 > (466) 3.70576500892639 > (466) 2 > (466) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 2.5100 -1.7800 0.0000 C 0 0 0 0 0 0 1.5100 -1.8000 0.0000 C 0 0 0 0 0 0 1.0000 -0.9300 0.0000 C 0 0 0 0 0 0 1.5000 -0.0600 0.0000 C 0 0 0 0 0 0 2.5000 -0.0500 0.0000 C 0 0 0 0 0 0 2.9800 0.8300 0.0000 C 0 0 0 0 0 0 3.0100 -0.9100 0.0000 C 0 0 0 0 0 0 4.0000 -0.9000 0.0000 Cl 0 0 0 0 0 0 1.0000 0.8000 0.0000 N 0 0 0 0 0 0 -0.0100 0.8000 0.0000 S 0 0 0 0 0 0 -1.0000 0.8000 0.0000 C 0 0 0 0 0 0 -1.4900 1.6600 0.0000 C 0 0 0 0 0 0 -2.5000 1.6600 0.0000 C 0 0 0 0 0 0 -3.0100 0.8000 0.0000 C 0 0 0 0 0 0 -2.5000 -0.0600 0.0000 C 0 0 0 0 0 0 -1.4900 -0.0600 0.0000 C 0 0 0 0 0 0 -4.0000 0.7900 0.0000 F 0 0 0 0 0 0 0.0100 -0.2000 0.0000 O 0 0 0 0 0 0 -0.0100 1.8000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 7 2 0 7 8 1 0 9 10 1 0 10 11 1 0 10 18 2 0 10 19 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (467) ST010934 > (467) C13H11ClFNO2S > (467) 299.752990722656 > (467) > (467) 6 > (467) C > (467) 10 > (467) MyriaScreenII > (467) http://myriascreen.com/ > (467) c1ccc(NS(c2ccc(cc2)F)(=O)=O)c(c1Cl)C > (467) (3-chloro-2-methylphenyl)[(4-fluorophenyl)sulfonyl]amine > (467) 3 > (467) 4 > (467) 0 > (467) -4.40092515945435 > (467) 4.15185642242432 > (467) 2 > (467) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 4.0000 -0.9100 0.0000 C 0 0 0 0 0 0 3.0100 -0.9100 0.0000 C 0 0 0 0 0 0 2.5100 -1.7900 0.0000 C 0 0 0 0 0 0 1.5000 -1.7900 0.0000 C 0 0 0 0 0 0 1.0000 -0.9400 0.0000 C 0 0 0 0 0 0 1.5000 -0.0600 0.0000 C 0 0 0 0 0 0 2.4900 -0.0500 0.0000 C 0 0 0 0 0 0 2.9700 0.8200 0.0000 C 0 0 0 0 0 0 0.9900 0.8000 0.0000 N 0 0 0 0 0 0 0.0000 0.8000 0.0000 S 0 0 0 0 0 0 -1.0100 0.8000 0.0000 C 0 0 0 0 0 0 -1.5100 1.6700 0.0000 C 0 0 0 0 0 0 -2.5100 1.6700 0.0000 C 0 0 0 0 0 0 -3.0000 0.7900 0.0000 C 0 0 0 0 0 0 -2.5000 -0.0600 0.0000 C 0 0 0 0 0 0 -1.5100 -0.0700 0.0000 C 0 0 0 0 0 0 -4.0000 0.7900 0.0000 F 0 0 0 0 0 0 0.0000 -0.2100 0.0000 O 0 0 0 0 0 0 -0.0200 1.7900 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 18 2 0 10 19 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (468) ST010941 > (468) C14H14FNO2S > (468) 279.335113525391 > (468) > (468) 6 > (468) D > (468) 10 > (468) MyriaScreenII > (468) http://myriascreen.com/ > (468) Cc1c(c(NS(c2ccc(cc2)F)(=O)=O)ccc1)C > (468) (2,3-dimethylphenyl)[(4-fluorophenyl)sulfonyl]amine > (468) 3 > (468) 4 > (468) 0 > (468) -4.39769840240479 > (468) 4.14341640472412 > (468) 2 > (468) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 1.1300 -1.2800 0.0000 C 0 0 0 0 0 0 1.7200 -0.4600 0.0000 S 0 0 0 0 0 0 2.6700 -0.7800 0.0000 C 0 0 0 0 0 0 3.5300 -0.2800 0.0000 C 0 0 0 0 0 0 4.3900 -0.7700 0.0000 C 0 0 0 0 0 0 4.3900 -1.7800 0.0000 C 0 0 0 0 0 0 3.5300 -2.2700 0.0000 C 0 0 0 0 0 0 2.6700 -1.7700 0.0000 C 0 0 0 0 0 0 1.7200 -2.0800 0.0000 N 0 0 0 0 0 0 0.1400 -1.2800 0.0000 N 0 0 0 0 0 0 -0.3600 -0.4200 0.0000 C 0 0 0 0 0 0 -1.3600 -0.4200 0.0000 C 0 0 0 0 0 0 -1.8600 -1.2900 0.0000 C 0 0 0 0 0 0 -2.8600 -1.2800 0.0000 C 0 0 0 0 0 0 -3.3600 -0.4300 0.0000 C 0 0 0 0 0 0 -2.8800 0.4500 0.0000 C 0 0 0 0 0 0 -3.3700 1.3000 0.0000 C 0 0 0 0 0 0 -4.3900 1.2800 0.0000 O 0 0 0 0 0 0 -2.8800 2.1600 0.0000 O 0 0 0 0 0 0 -3.3600 3.0300 0.0000 C 0 0 0 0 0 0 -1.8600 0.4500 0.0000 C 0 0 0 0 0 0 -3.3600 -2.1600 0.0000 N 0 0 0 0 0 0 -2.8600 -3.0300 0.0000 O 0 0 0 0 0 0 -4.3600 -2.1600 0.0000 O 0 0 0 0 0 0 0.1400 0.4500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 25 2 0 12 13 1 0 12 21 2 0 13 14 2 0 14 15 1 0 14 22 1 0 15 16 2 0 16 17 1 0 16 21 1 0 17 18 2 0 17 19 1 0 19 20 1 0 22 23 2 0 22 24 1 0 M CHG 2 22 1 24 -1 M END > (469) ST010945 > (469) C16H11N3O5S > (469) 357.346557617188 > (469) > (469) 6 > (469) E > (469) 10 > (469) MyriaScreenII > (469) http://myriascreen.com/ > (469) c1(nc2ccccc2s1)NC(c1cc([N+]([O-])=O)cc(c1)C(=O)OC)=O > (469) methyl 5-(N-benzothiazol-2-ylcarbamoyl)-3-nitrobenzoate > (469) 8 > (469) 4 > (469) 3 > (469) -4.39247369766235 > (469) 3.16329312324524 > (469) 5 > (469) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 4.5000 -0.0500 0.0000 C 0 0 0 0 0 0 3.9800 0.8100 0.0000 C 0 0 0 0 0 0 2.9900 0.8100 0.0000 C 0 0 0 0 0 0 2.5000 -0.0600 0.0000 C 0 0 0 0 0 0 1.4900 -0.0600 0.0000 C 0 0 0 0 0 0 0.9900 0.8000 0.0000 N 0 0 0 0 0 0 0.0100 0.8000 0.0000 S 0 0 0 0 0 0 -1.0000 0.8000 0.0000 C 0 0 0 0 0 0 -1.5000 1.6600 0.0000 C 0 0 0 0 0 0 -2.5200 1.6600 0.0000 C 0 0 0 0 0 0 -3.0000 0.8000 0.0000 C 0 0 0 0 0 0 -2.5000 -0.0600 0.0000 C 0 0 0 0 0 0 -1.5000 -0.0600 0.0000 C 0 0 0 0 0 0 -4.0000 0.8000 0.0000 O 0 0 0 0 0 0 -4.5000 1.6600 0.0000 C 0 0 0 0 0 0 0.0100 -0.2000 0.0000 O 0 0 0 0 0 0 0.0100 1.8000 0.0000 O 0 0 0 0 0 0 2.9900 -0.9200 0.0000 C 0 0 0 0 0 0 3.9800 -0.9200 0.0000 C 0 0 0 0 0 0 2.5000 -1.8000 0.0000 O 0 0 0 0 0 0 1.4900 -1.8000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 19 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 18 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 16 2 0 7 17 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 18 19 1 0 18 20 1 0 20 21 1 0 M END > (470) ST010956 > (470) C15H17NO4S > (470) 307.370330810547 > (470) > (470) 6 > (470) F > (470) 10 > (470) MyriaScreenII > (470) http://myriascreen.com/ > (470) c1ccc(CNS(c2ccc(cc2)OC)(=O)=O)c(OC)c1 > (470) [(2-methoxyphenyl)methyl][(4-methoxyphenyl)sulfonyl]amine > (470) 5 > (470) 4 > (470) 3 > (470) -4.35608291625977 > (470) 3.54092621803284 > (470) 4 > (470) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 28 0 0 0 0 0 0 0 0999 V2000 -0.4900 -2.6400 0.0000 C 0 0 0 0 0 0 0.0100 -1.7900 0.0000 O 0 0 0 0 0 0 1.0100 -1.8000 0.0000 C 0 0 0 0 0 0 1.5000 -0.9300 0.0000 C 0 0 0 0 0 0 1.0100 -0.0600 0.0000 C 0 0 0 0 0 0 1.5000 0.8000 0.0000 C 0 0 0 0 0 0 2.5100 0.8100 0.0000 C 0 0 0 0 0 0 3.0000 1.6900 0.0000 C 0 0 0 0 0 0 2.4700 2.5500 0.0000 O 0 0 0 0 0 0 3.9900 1.6700 0.0000 O 0 0 0 0 0 0 4.4900 2.5300 0.0000 C 0 0 0 0 0 0 3.0200 -0.0600 0.0000 C 0 0 0 0 0 0 2.5100 -0.9300 0.0000 C 0 0 0 0 0 0 1.0100 1.6600 0.0000 N 0 0 0 0 0 0 0.0000 1.6600 0.0000 S 0 0 0 0 0 0 -0.9900 1.6600 0.0000 C 0 0 0 0 0 0 -1.4900 0.7900 0.0000 C 0 0 0 0 0 0 -2.4900 0.8000 0.0000 C 0 0 0 0 0 0 -2.9900 1.6500 0.0000 C 0 0 0 0 0 0 -2.4900 2.5300 0.0000 C 0 0 0 0 0 0 -1.4900 2.5300 0.0000 C 0 0 0 0 0 0 -3.9800 1.6500 0.0000 N 0 0 0 0 0 0 -4.4900 0.7700 0.0000 O 0 0 0 0 0 0 -4.4900 2.5100 0.0000 O 0 0 0 0 0 0 0.0000 2.6600 0.0000 O 0 0 0 0 0 0 0.0000 0.6500 0.0000 O 0 0 0 0 0 0 1.5300 -2.6600 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 27 2 0 4 5 1 0 4 13 2 0 5 6 2 0 6 7 1 0 6 14 1 0 7 8 1 0 7 12 2 0 8 9 2 0 8 10 1 0 10 11 1 0 12 13 1 0 14 15 1 0 15 16 1 0 15 25 2 0 15 26 2 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 22 23 2 0 22 24 1 0 M CHG 2 22 1 24 -1 M END > (471) ST010971 > (471) C16H14N2O8S > (471) 394.361846923828 > (471) > (471) 6 > (471) G > (471) 10 > (471) MyriaScreenII > (471) http://myriascreen.com/ > (471) COC(c1cc(c(C(=O)OC)cc1)NS(c1ccc([N+]([O-])=O)cc1)(=O)=O)=O > (471) methyl 4-(methoxycarbonyl)-3-{[(4-nitrophenyl)sulfonyl]amino}benzoate > (471) 10 > (471) 4 > (471) 4 > (471) -4.5185604095459 > (471) 3.35749387741089 > (471) 8 > (471) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 3.7600 -1.1800 0.0000 C 0 0 0 0 0 0 3.2500 -0.3100 0.0000 C 0 0 0 0 0 0 2.2400 -0.3100 0.0000 C 0 0 0 0 0 0 1.7600 -1.1800 0.0000 C 0 0 0 0 0 0 2.2600 -2.0500 0.0000 C 0 0 0 0 0 0 3.2500 -2.0400 0.0000 C 0 0 0 0 0 0 0.7500 -1.1800 0.0000 C 0 0 0 0 0 0 0.2500 -0.3200 0.0000 N 0 0 0 0 0 0 -0.7600 -0.3200 0.0000 S 0 0 0 0 0 0 -1.7500 -0.3200 0.0000 C 0 0 0 0 0 0 -2.2500 0.5300 0.0000 C 0 0 0 0 0 0 -3.2600 0.5300 0.0000 C 0 0 0 0 0 0 -3.7600 -0.3200 0.0000 C 0 0 0 0 0 0 -3.2600 -1.1800 0.0000 C 0 0 0 0 0 0 -2.2500 -1.1800 0.0000 C 0 0 0 0 0 0 -2.2600 1.5500 0.0000 N 0 0 0 0 0 0 -3.1400 2.0400 0.0000 O 0 0 0 0 0 0 -1.4000 2.0500 0.0000 O 0 0 0 0 0 0 -0.7600 -1.3200 0.0000 O 0 0 0 0 0 0 -0.7600 0.6600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 19 2 0 9 20 2 0 10 11 2 0 10 15 1 0 11 12 1 0 11 16 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 18 1 0 M CHG 2 16 1 18 -1 M END > (472) ST010981 > (472) C13H12N2O4S > (472) 292.315368652344 > (472) > (472) 6 > (472) H > (472) 10 > (472) MyriaScreenII > (472) http://myriascreen.com/ > (472) c1ccc(CNS(c2c([N+]([O-])=O)cccc2)(=O)=O)cc1 > (472) [(2-nitrophenyl)sulfonyl]benzylamine > (472) 6 > (472) 4 > (472) 2 > (472) -4.1399393081665 > (472) 3.24668192863464 > (472) 4 > (472) 1 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 0.4300 0.0100 0.0000 C 0 0 0 0 0 0 0.4300 1.0100 0.0000 C 0 0 0 0 0 0 -0.4400 1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.9900 0.0000 C 0 0 0 0 0 0 -1.3000 0.0100 0.0000 C 0 0 0 0 0 0 -0.4400 -0.5100 0.0000 N 0 0 0 0 0 0 1.2900 1.5000 0.0000 O 0 0 0 0 0 0 1.2900 -0.4900 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 8 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 8 9 1 0 M END > (473) ST010986 > (473) C6H7NO2 > (473) 125.12712097168 > (473) > (473) 6 > (473) A > (473) 11 > (473) MyriaScreenII > (473) http://myriascreen.com/ > (473) c1(ncccc1O)CO > (473) 2-(hydroxymethyl)pyridin-3-ol > (473) 3 > (473) 4 > (473) 3 > (473) -2.15700626373291 > (473) -0.428935587406158 > (473) 2 > (473) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -4.0800 -1.1700 0.0000 C 0 0 0 0 0 0 -3.0800 -1.1700 0.0000 C 0 0 0 0 0 0 -2.5800 -2.0300 0.0000 C 0 0 0 0 0 0 -1.5900 -2.0300 0.0000 C 0 0 0 0 0 0 -1.0800 -1.1700 0.0000 C 0 0 0 0 0 0 -1.5900 -0.3000 0.0000 C 0 0 0 0 0 0 -2.5900 -0.3000 0.0000 C 0 0 0 0 0 0 -0.0800 -1.1700 0.0000 S 0 0 0 0 0 0 -0.5800 -0.2900 0.0000 O 0 0 0 0 0 0 -0.5800 -2.0300 0.0000 O 0 0 0 0 0 0 0.9100 -1.1700 0.0000 N 0 0 0 0 0 0 1.6900 -0.5600 0.0000 C 0 0 0 0 0 0 1.5600 0.4300 0.0000 C 0 0 0 0 0 0 2.3600 1.0500 0.0000 C 0 0 0 0 0 0 3.2900 0.6600 0.0000 C 0 0 0 0 0 0 3.4300 -0.3300 0.0000 C 0 0 0 0 0 0 2.6300 -0.9400 0.0000 C 0 0 0 0 0 0 4.0800 1.2600 0.0000 Cl 0 0 0 0 0 0 2.2300 2.0300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (474) ST010997 > (474) C13H11Cl2NO2S > (474) 316.207275390625 > (474) > (474) 6 > (474) B > (474) 11 > (474) MyriaScreenII > (474) http://myriascreen.com/ > (474) Cc1ccc(S(Nc2cc(Cl)c(cc2)Cl)(=O)=O)cc1 > (474) (3,4-dichlorophenyl)[(4-methylphenyl)sulfonyl]amine > (474) 3 > (474) 4 > (474) 0 > (474) -4.64868974685669 > (474) 4.76046943664551 > (474) 2 > (474) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 4.5500 1.5400 0.0000 C 0 0 0 0 0 0 3.6200 1.9000 0.0000 O 0 0 0 0 0 0 2.8400 1.3100 0.0000 C 0 0 0 0 0 0 2.9600 0.3100 0.0000 C 0 0 0 0 0 0 2.1700 -0.3100 0.0000 C 0 0 0 0 0 0 1.2400 0.0700 0.0000 C 0 0 0 0 0 0 1.1000 1.0600 0.0000 C 0 0 0 0 0 0 1.9000 1.6700 0.0000 C 0 0 0 0 0 0 0.4500 -0.5400 0.0000 N 0 0 0 0 0 0 -0.5500 -0.5400 0.0000 S 0 0 0 0 0 0 -1.5500 -0.5400 0.0000 C 0 0 0 0 0 0 -2.0500 -1.4000 0.0000 C 0 0 0 0 0 0 -3.0500 -1.4000 0.0000 C 0 0 0 0 0 0 -3.5500 -0.5400 0.0000 C 0 0 0 0 0 0 -4.5500 -0.5400 0.0000 C 0 0 0 0 0 0 -3.0600 0.3300 0.0000 C 0 0 0 0 0 0 -2.0500 0.3300 0.0000 C 0 0 0 0 0 0 -1.0500 0.3400 0.0000 O 0 0 0 0 0 0 -1.0500 -1.4000 0.0000 O 0 0 0 0 0 0 2.3000 -1.2700 0.0000 O 0 0 0 0 0 0 1.5000 -1.9000 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 20 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 18 2 0 10 19 2 0 11 12 1 0 11 17 2 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 20 21 1 0 M END > (475) ST011004 > (475) C15H17NO4S > (475) 307.370330810547 > (475) > (475) 6 > (475) C > (475) 11 > (475) MyriaScreenII > (475) http://myriascreen.com/ > (475) COc1ccc(NS(c2ccc(cc2)C)(=O)=O)c(c1)OC > (475) (2,4-dimethoxyphenyl)[(4-methylphenyl)sulfonyl]amine > (475) 5 > (475) 4 > (475) 2 > (475) -4.32099103927612 > (475) 3.45242190361023 > (475) 4 > (475) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 3.1500 0.8400 0.0000 C 0 0 0 0 0 0 2.1700 1.1200 0.0000 C 0 0 0 0 0 0 1.4500 0.4200 0.0000 C 0 0 0 0 0 0 1.7000 -0.5400 0.0000 C 0 0 0 0 0 0 2.6600 -0.8200 0.0000 C 0 0 0 0 0 0 3.3700 -0.1200 0.0000 C 0 0 0 0 0 0 2.9000 -1.7800 0.0000 C 0 0 0 0 0 0 2.1900 -2.4700 0.0000 C 0 0 0 0 0 0 1.2200 -2.1900 0.0000 C 0 0 0 0 0 0 0.9800 -1.2300 0.0000 N 0 0 0 0 0 0 -0.0200 -1.2300 0.0000 C 0 0 0 0 0 0 -0.8700 -0.6500 0.0000 C 0 0 0 0 0 0 -0.7900 0.3400 0.0000 C 0 0 0 0 0 0 -1.6200 0.9000 0.0000 C 0 0 0 0 0 0 -2.5300 0.4300 0.0000 C 0 0 0 0 0 0 -2.5900 -0.5300 0.0000 C 0 0 0 0 0 0 -1.7500 -1.1000 0.0000 C 0 0 0 0 0 0 -3.3700 0.9800 0.0000 Cl 0 0 0 0 0 0 -1.5800 1.8900 0.0000 N 0 0 0 0 0 0 -2.3900 2.4700 0.0000 O 0 0 0 0 0 0 -0.6800 2.3600 0.0000 O 0 0 0 0 0 0 -0.0800 -2.2300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 22 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 2 0 19 21 1 0 M CHG 2 19 1 21 -1 M END > (476) ST011065 > (476) C16H13ClN2O3 > (476) 316.743591308594 > (476) > (476) 6 > (476) D > (476) 11 > (476) MyriaScreenII > (476) http://myriascreen.com/ > (476) c1ccc2N(C(c3cc([N+]([O-])=O)c(cc3)Cl)=O)CCCc2c1 > (476) 4-chloro-3-nitrophenyl 1,2,3,4-tetrahydroquinolyl ketone > (476) 5 > (476) 4 > (476) 1 > (476) -4.72515201568604 > (476) 4.5692458152771 > (476) 3 > (476) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.3000 -1.1500 0.0000 C 0 0 0 0 0 0 -0.4700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.4000 -0.8500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2100 0.0000 C 0 0 0 0 0 0 -2.0000 0.7800 0.0000 C 0 0 0 0 0 0 -1.0600 1.1200 0.0000 C 0 0 0 0 0 0 -0.3000 0.4900 0.0000 C 0 0 0 0 0 0 -2.7600 1.4200 0.0000 N 0 0 0 0 0 0 -3.7100 1.0800 0.0000 O 0 0 0 0 0 0 -2.6100 2.4000 0.0000 O 0 0 0 0 0 0 -1.5800 -1.8400 0.0000 Cl 0 0 0 0 0 0 0.1300 -2.1300 0.0000 O 0 0 0 0 0 0 1.3000 -1.1500 0.0000 N 0 0 0 0 0 0 2.0300 -0.4600 0.0000 C 0 0 0 0 0 0 2.9800 -0.7300 0.0000 C 0 0 0 0 0 0 3.7100 -0.0400 0.0000 C 0 0 0 0 0 0 3.4700 0.9300 0.0000 C 0 0 0 0 0 0 2.5000 1.2000 0.0000 C 0 0 0 0 0 0 1.7800 0.5100 0.0000 C 0 0 0 0 0 0 3.2300 -1.7000 0.0000 C 0 0 0 0 0 0 2.5100 -2.4000 0.0000 C 0 0 0 0 0 0 1.5600 -2.1200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 11 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 8 10 1 0 13 14 1 0 13 22 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 20 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 1 0 21 22 1 0 M CHG 2 8 1 10 -1 M END > (477) ST011123 > (477) C16H13ClN2O3 > (477) 316.743591308594 > (477) > (477) 6 > (477) E > (477) 11 > (477) MyriaScreenII > (477) http://myriascreen.com/ > (477) C(N1c2c(cccc2)CCC1)(c1c(cc([N+]([O-])=O)cc1)Cl)=O > (477) 2-chloro-4-nitrophenyl 1,2,3,4-tetrahydroquinolyl ketone > (477) 5 > (477) 4 > (477) 1 > (477) -4.65428447723389 > (477) 4.31157922744751 > (477) 3 > (477) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.6100 -0.8100 0.0000 C 0 0 0 0 0 0 -0.8300 -1.4600 0.0000 C 0 0 0 0 0 0 -1.0100 -2.4400 0.0000 O 0 0 0 0 0 0 0.1600 -1.4600 0.0000 N 0 0 0 0 0 0 0.9300 -0.8500 0.0000 C 0 0 0 0 0 0 1.8600 -1.2200 0.0000 C 0 0 0 0 0 0 2.6700 -0.6200 0.0000 C 0 0 0 0 0 0 2.5300 0.3800 0.0000 C 0 0 0 0 0 0 1.6000 0.7700 0.0000 C 0 0 0 0 0 0 0.8100 0.1400 0.0000 C 0 0 0 0 0 0 3.3100 1.0000 0.0000 Cl 0 0 0 0 0 0 2.0000 -2.2000 0.0000 Cl 0 0 0 0 0 0 -1.4400 0.1700 0.0000 C 0 0 0 0 0 0 -2.2000 0.8100 0.0000 C 0 0 0 0 0 0 -3.1400 0.4600 0.0000 C 0 0 0 0 0 0 -3.3100 -0.5200 0.0000 C 0 0 0 0 0 0 -2.5400 -1.1600 0.0000 C 0 0 0 0 0 0 -2.7100 -2.1500 0.0000 Cl 0 0 0 0 0 0 -2.0300 1.7900 0.0000 N 0 0 0 0 0 0 -2.8000 2.4400 0.0000 O 0 0 0 0 0 0 -1.0800 2.1400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 17 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 6 12 1 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 13 14 2 0 14 15 1 0 14 19 1 0 15 16 2 0 16 17 1 0 17 18 1 0 19 20 2 0 19 21 1 0 M CHG 2 19 1 21 -1 M END > (478) ST011130 > (478) C13H7Cl3N2O3 > (478) 345.568359375 > (478) > (478) 6 > (478) F > (478) 11 > (478) MyriaScreenII > (478) http://myriascreen.com/ > (478) c1(C(Nc2c(cc(cc2)Cl)Cl)=O)cc([N+]([O-])=O)ccc1Cl > (478) N-(2,4-dichlorophenyl)(2-chloro-5-nitrophenyl)carboxamide > (478) 5 > (478) 4 > (478) 1 > (478) -4.48680543899536 > (478) 4.36308622360229 > (478) 3 > (478) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.3000 -0.5100 0.0000 C 0 0 0 0 0 0 -1.0700 0.1400 0.0000 C 0 0 0 0 0 0 -2.0000 -0.2000 0.0000 C 0 0 0 0 0 0 -2.7700 0.4300 0.0000 C 0 0 0 0 0 0 -2.6000 1.4200 0.0000 C 0 0 0 0 0 0 -1.6600 1.7700 0.0000 C 0 0 0 0 0 0 -0.9000 1.1300 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2000 0.0000 N 0 0 0 0 0 0 -1.3900 -1.8400 0.0000 O 0 0 0 0 0 0 -3.1100 -1.5400 0.0000 O 0 0 0 0 0 0 -0.4700 -1.4800 0.0000 O 0 0 0 0 0 0 0.7000 -0.5100 0.0000 N 0 0 0 0 0 0 1.4200 0.1900 0.0000 C 0 0 0 0 0 0 2.3800 -0.0900 0.0000 C 0 0 0 0 0 0 3.1100 0.6000 0.0000 C 0 0 0 0 0 0 2.8700 1.5700 0.0000 C 0 0 0 0 0 0 1.9000 1.8400 0.0000 C 0 0 0 0 0 0 1.1800 1.1500 0.0000 C 0 0 0 0 0 0 2.6300 -1.0600 0.0000 C 0 0 0 0 0 0 1.9100 -1.7600 0.0000 C 0 0 0 0 0 0 0.9500 -1.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 2 0 8 10 1 0 12 13 1 0 12 21 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 19 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 20 21 1 0 M CHG 2 8 1 10 -1 M END > (479) ST011179 > (479) C16H14N2O3 > (479) 282.298828125 > (479) > (479) 6 > (479) G > (479) 11 > (479) MyriaScreenII > (479) http://myriascreen.com/ > (479) C(N1c2c(cccc2)CCC1)(c1c([N+]([O-])=O)cccc1)=O > (479) 2-nitrophenyl 1,2,3,4-tetrahydroquinolyl ketone > (479) 5 > (479) 4 > (479) 1 > (479) -4.47992610931396 > (479) 4.0112566947937 > (479) 3 > (479) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 3.5600 0.9400 0.0000 C 0 0 0 0 0 0 2.5900 1.2100 0.0000 C 0 0 0 0 0 0 1.8700 0.5200 0.0000 C 0 0 0 0 0 0 2.1100 -0.4400 0.0000 C 0 0 0 0 0 0 3.0700 -0.7200 0.0000 C 0 0 0 0 0 0 3.8000 -0.0300 0.0000 C 0 0 0 0 0 0 3.3200 -1.6900 0.0000 C 0 0 0 0 0 0 2.6000 -2.3900 0.0000 C 0 0 0 0 0 0 1.6400 -2.1100 0.0000 C 0 0 0 0 0 0 1.3900 -1.1400 0.0000 N 0 0 0 0 0 0 0.3900 -1.1400 0.0000 C 0 0 0 0 0 0 -0.3800 -0.4900 0.0000 C 0 0 0 0 0 0 -1.3100 -0.8300 0.0000 C 0 0 0 0 0 0 -2.0800 -0.2000 0.0000 C 0 0 0 0 0 0 -1.9100 0.7900 0.0000 C 0 0 0 0 0 0 -0.9700 1.1400 0.0000 C 0 0 0 0 0 0 -0.2100 0.5000 0.0000 C 0 0 0 0 0 0 -2.7000 1.4100 0.0000 O 0 0 0 0 0 0 -2.5600 2.3900 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5300 0.0000 N 0 0 0 0 0 0 -3.1900 -1.5400 0.0000 O 0 0 0 0 0 0 -3.8000 0.1000 0.0000 O 0 0 0 0 0 0 0.2200 -2.1100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 23 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 20 21 2 0 20 22 1 0 M CHG 2 20 1 22 -1 M END > (480) ST011263 > (480) C17H16N2O4 > (480) 312.325134277344 > (480) > (480) 6 > (480) H > (480) 11 > (480) MyriaScreenII > (480) http://myriascreen.com/ > (480) c1ccc2N(C(c3cc([N+]([O-])=O)c(cc3)OC)=O)CCCc2c1 > (480) 4-methoxy-3-nitrophenyl 1,2,3,4-tetrahydroquinolyl ketone > (480) 6 > (480) 4 > (480) 2 > (480) -4.55383968353271 > (480) 3.88424324989319 > (480) 4 > (480) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -2.0900 0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.9600 0.0000 N 0 0 0 0 0 0 1.2500 0.4800 0.0000 C 0 0 0 0 0 0 1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 2.0900 -0.9600 0.0000 C 0 0 0 0 0 0 2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 2.9200 0.4800 0.0000 C 0 0 0 0 0 0 2.0900 0.9600 0.0000 C 0 0 0 0 0 0 3.7600 -0.9600 0.0000 Cl 0 0 0 0 0 0 0.4200 -0.9600 0.0000 O 0 0 0 0 0 0 -2.9200 -0.9600 0.0000 C 0 0 0 0 0 0 -3.7600 -0.4800 0.0000 C 0 0 0 0 0 0 -3.7600 0.4800 0.0000 C 0 0 0 0 0 0 -2.9200 0.9600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (481) L173576 > (481) C14H9ClN2O > (481) 256.691040039063 > (481) > (481) 7 > (481) A > (481) 2 > (481) MyriaScreenII > (481) http://myriascreen.com/ > (481) c1/2c(NC(C2=N\c2ccc(cc2)Cl)=O)cccc1 > (481) 3-[(4-chlorophenyl)azamethylene]-1H-benzo[d]azolin-2-one > (481) 3 > (481) 4 > (481) 0 > (481) -3.92486357688904 > (481) 3.00432753562927 > (481) 1 > (481) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.4800 0.0000 N 0 0 0 0 0 0 -1.6600 0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 1.9200 0.0000 C 0 0 0 0 0 0 0.0000 1.9200 0.0000 C 0 0 0 0 0 0 -0.0100 0.9600 0.0000 C 0 0 0 0 0 0 0.8200 0.4800 0.0000 O 0 0 0 0 0 0 0.8300 2.4000 0.0000 C 0 0 0 0 0 0 1.6600 1.9200 0.0000 O 0 0 0 0 0 0 0.8300 3.3600 0.0000 O 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 -1.9200 0.0000 C 0 0 0 0 0 0 -0.8300 -2.4000 0.0000 C 0 0 0 0 0 0 0.0000 -1.9200 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 -3.3600 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (482) L182966 > (482) C11H10FNO3 > (482) 223.203750610352 > (482) > (482) 7 > (482) B > (482) 2 > (482) MyriaScreenII > (482) http://myriascreen.com/ > (482) N1(CCC(C1=O)C(O)=O)c1ccc(cc1)F > (482) 1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxylic acid > (482) 4 > (482) 4 > (482) 2 > (482) -3.47174286842346 > (482) 2.37590980529785 > (482) 3 > (482) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.0000 0.0000 N 0 0 0 0 0 0 -1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 1.4400 0.0000 C 0 0 0 0 0 0 0.0000 1.4400 0.0000 C 0 0 0 0 0 0 -0.0100 0.4800 0.0000 C 0 0 0 0 0 0 0.8200 0.0000 0.0000 O 0 0 0 0 0 0 0.8300 1.9200 0.0000 C 0 0 0 0 0 0 1.6600 1.4400 0.0000 O 0 0 0 0 0 0 0.8300 2.8800 0.0000 O 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 -1.4400 0.0000 C 0 0 0 0 0 0 -1.6600 -2.4000 0.0000 C 0 0 0 0 0 0 -0.8300 -2.8800 0.0000 C 0 0 0 0 0 0 0.0000 -2.4000 0.0000 C 0 0 0 0 0 0 0.0000 -1.4400 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (483) L183016 > (483) C11H10FNO3 > (483) 223.203750610352 > (483) > (483) 7 > (483) C > (483) 2 > (483) MyriaScreenII > (483) http://myriascreen.com/ > (483) N1(CCC(C1=O)C(O)=O)c1ccccc1F > (483) 1-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxylic acid > (483) 4 > (483) 4 > (483) 2 > (483) -3.46164989471436 > (483) 2.35989928245544 > (483) 3 > (483) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.4800 0.0000 N 0 0 0 0 0 0 -1.6600 0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 1.9200 0.0000 C 0 0 0 0 0 0 0.0000 1.9200 0.0000 C 0 0 0 0 0 0 -0.0100 0.9600 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 O 0 0 0 0 0 0 0.8300 2.4000 0.0000 C 0 0 0 0 0 0 1.6600 1.9200 0.0000 O 0 0 0 0 0 0 0.8300 3.3600 0.0000 O 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 -1.9200 0.0000 C 0 0 0 0 0 0 -0.8300 -2.4000 0.0000 C 0 0 0 0 0 0 0.0000 -1.9200 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 C 0 0 0 0 0 0 0.8300 -2.4000 0.0000 Cl 0 0 0 0 0 0 -0.8300 -3.3600 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 17 1 0 14 15 2 0 14 16 1 0 M END > (484) L183032 > (484) C11H9ClFNO3 > (484) 257.648498535156 > (484) > (484) 7 > (484) D > (484) 2 > (484) MyriaScreenII > (484) http://myriascreen.com/ > (484) N1(CCC(C1=O)C(O)=O)c1ccc(c(c1)Cl)F > (484) 1-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxylic acid > (484) 4 > (484) 4 > (484) 2 > (484) -3.67663598060608 > (484) 2.79639792442322 > (484) 3 > (484) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.5300 0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 N 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 N 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -1.9500 0.0000 C 0 0 0 0 0 0 0.8400 -2.4300 0.0000 N 0 0 0 0 0 0 1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 2.5300 -0.4900 0.0000 C 0 0 0 0 0 0 3.3700 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 1.9500 0.0000 N 0 0 0 0 0 0 0.8400 2.4300 0.0000 C 0 0 0 0 0 0 1.6800 1.9500 0.0000 C 0 0 0 0 0 0 2.5300 2.4300 0.0000 C 0 0 0 0 0 0 3.3700 1.9500 0.0000 C 0 0 0 0 0 0 4.2100 2.4300 0.0000 O 0 0 0 0 0 0 -3.3700 -0.9700 0.0000 C 0 0 0 0 0 0 -4.2100 -0.4900 0.0000 C 0 0 0 0 0 0 -4.2100 0.4900 0.0000 C 0 0 0 0 0 0 -3.3700 0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 15 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (485) L183407 > (485) C19H22N4O > (485) 322.410034179688 > (485) > (485) 7 > (485) E > (485) 2 > (485) MyriaScreenII > (485) http://myriascreen.com/ > (485) c12c(nc3n2c(cc(c3C#N)CCC)NCCCCO)cccc1 > (485) 4-[(4-hydroxybutyl)amino]-2-propyl-5-hydropyridino[1,2-a]benzimidazolecarbonit rile > (485) 5 > (485) 4 > (485) 7 > (485) -4.8968710899353 > (485) 4.65909719467163 > (485) 1 > (485) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 -1.2700 -1.7100 0.0000 N 0 0 0 0 0 0 -0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2700 -0.2400 0.0000 C 0 0 0 0 0 0 1.2700 -1.2200 0.0000 C 0 0 0 0 0 0 0.4200 -1.7100 0.0000 C 0 0 0 0 0 0 0.4200 -2.6800 0.0000 C 0 0 0 0 0 0 1.2700 -3.1700 0.0000 N 0 0 0 0 0 0 2.1100 -1.7100 0.0000 C 0 0 0 0 0 0 2.9500 -1.2200 0.0000 C 0 0 0 0 0 0 3.8000 -1.7100 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 N 0 0 0 0 0 0 1.2700 1.7100 0.0000 C 0 0 0 0 0 0 2.1100 1.2200 0.0000 C 0 0 0 0 0 0 2.9500 1.7100 0.0000 C 0 0 0 0 0 0 2.9500 2.6800 0.0000 N 0 0 0 0 0 0 2.1100 3.1700 0.0000 C 0 0 0 0 0 0 1.2700 2.6800 0.0000 C 0 0 0 0 0 0 -2.9500 -1.7100 0.0000 C 0 0 0 0 0 0 -3.8000 -1.2200 0.0000 C 0 0 0 0 0 0 -3.8000 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 15 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (486) L183466 > (486) C20H17N5 > (486) 327.388671875 > (486) > (486) 7 > (486) F > (486) 2 > (486) MyriaScreenII > (486) http://myriascreen.com/ > (486) c12c(nc3n2c(cc(c3C#N)CCC)Nc2ccncc2)cccc1 > (486) 2-propyl-4-(4-pyridylamino)-5-hydropyridino[1,2-a]benzimidazolecarbonitrile > (486) 5 > (486) 4 > (486) 2 > (486) -4.6918478012085 > (486) 3.5807089805603 > (486) 0 > (486) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.0500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0500 -1.1900 0.0000 C 0 0 0 0 0 0 -1.2300 -1.6600 0.0000 N 0 0 0 0 0 0 -0.4100 -1.1900 0.0000 C 0 0 0 0 0 0 -0.4100 -0.2400 0.0000 N 0 0 0 0 0 0 0.4100 0.2400 0.0000 C 0 0 0 0 0 0 1.2300 -0.2400 0.0000 C 0 0 0 0 0 0 1.2300 -1.1900 0.0000 C 0 0 0 0 0 0 0.4100 -1.6600 0.0000 C 0 0 0 0 0 0 0.4100 -2.6100 0.0000 C 0 0 0 0 0 0 1.2300 -3.0800 0.0000 N 0 0 0 0 0 0 2.0500 -1.6600 0.0000 C 0 0 0 0 0 0 2.8800 -1.1900 0.0000 C 0 0 0 0 0 0 3.7000 -1.6600 0.0000 C 0 0 0 0 0 0 0.4100 1.1900 0.0000 N 0 0 0 0 0 0 1.2300 1.6600 0.0000 C 0 0 0 0 0 0 1.2300 2.6100 0.0000 C 0 0 0 0 0 0 2.0500 3.0800 0.0000 C 0 0 0 0 0 0 2.8800 1.6600 0.0000 C 0 0 0 0 0 0 2.0500 1.1900 0.0000 C 0 0 0 0 0 0 -2.8800 -1.6600 0.0000 C 0 0 0 0 0 0 -3.7000 -1.1900 0.0000 C 0 0 0 0 0 0 -3.7000 -0.2400 0.0000 C 0 0 0 0 0 0 -2.8800 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 15 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 20 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (487) L183512 > (487) C20H22N4 > (487) 318.421630859375 > (487) > (487) 7 > (487) G > (487) 2 > (487) MyriaScreenII > (487) http://myriascreen.com/ > (487) c12c(nc3n2c(cc(c3C#N)CCC)NC2CCCC2)cccc1 > (487) 4-(cyclopentylamino)-2-propyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile > (487) 4 > (487) 4 > (487) 3 > (487) -5.13221216201782 > (487) 5.18533945083618 > (487) 0 > (487) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.5300 0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 N 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 N 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -1.9500 0.0000 C 0 0 0 0 0 0 0.8400 -2.4300 0.0000 N 0 0 0 0 0 0 1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 2.5300 -0.4900 0.0000 C 0 0 0 0 0 0 3.3700 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 1.9500 0.0000 N 0 0 0 0 0 0 0.8400 2.4300 0.0000 C 0 0 0 0 0 0 1.6800 1.9500 0.0000 C 0 0 0 0 0 0 2.5300 2.4300 0.0000 C 0 0 0 0 0 0 3.3700 1.9500 0.0000 C 0 0 0 0 0 0 4.2100 2.4300 0.0000 C 0 0 0 0 0 0 -3.3700 -0.9700 0.0000 C 0 0 0 0 0 0 -4.2100 -0.4900 0.0000 C 0 0 0 0 0 0 -4.2100 0.4900 0.0000 C 0 0 0 0 0 0 -3.3700 0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 15 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (488) L183652 > (488) C20H24N4 > (488) 320.437530517578 > (488) > (488) 7 > (488) H > (488) 2 > (488) MyriaScreenII > (488) http://myriascreen.com/ > (488) c12c(nc3n2c(cc(c3C#N)CCC)NCCCCC)cccc1 > (488) 4-(pentylamino)-2-propyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile > (488) 4 > (488) 3 > (488) 6 > (488) -5.57100534439087 > (488) 6.57079601287842 > (488) 0 > (488) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 29 0 0 0 0 0 0 0 0999 V2000 -1.6500 0.0000 0.0000 C 0 0 0 0 0 0 -1.6500 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 -1.4300 0.0000 N 0 0 0 0 0 0 0.0000 -0.9500 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.8200 0.4800 0.0000 C 0 0 0 0 0 0 1.6500 0.0000 0.0000 C 0 0 0 0 0 0 1.6500 -0.9500 0.0000 C 0 0 0 0 0 0 0.8200 -1.4300 0.0000 C 0 0 0 0 0 0 0.8200 -2.3800 0.0000 C 0 0 0 0 0 0 0.0000 -2.8600 0.0000 N 0 0 0 0 0 0 2.4700 -1.4300 0.0000 C 0 0 0 0 0 0 3.3000 -0.9500 0.0000 C 0 0 0 0 0 0 3.3000 0.0000 0.0000 C 0 0 0 0 0 0 2.4700 0.4800 0.0000 C 0 0 0 0 0 0 0.8200 1.4300 0.0000 N 0 0 0 0 0 0 1.6500 1.9000 0.0000 C 0 0 0 0 0 0 1.6500 2.8600 0.0000 N 0 0 0 0 0 0 0.0000 2.8600 0.0000 C 0 0 0 0 0 0 0.0000 1.9000 0.0000 C 0 0 0 0 0 0 2.4700 1.4300 0.0000 C 0 0 0 0 0 0 -2.4700 -1.4300 0.0000 C 0 0 0 0 0 0 -3.3000 -0.9500 0.0000 C 0 0 0 0 0 0 -3.3000 0.0000 0.0000 C 0 0 0 0 0 0 -2.4700 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 16 1 0 7 8 1 0 7 15 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 20 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (489) L183830 > (489) C20H17N5 > (489) 327.388671875 > (489) > (489) 7 > (489) A > (489) 3 > (489) MyriaScreenII > (489) http://myriascreen.com/ > (489) c12c(nc3n2c(c2c(c3C#N)CCCC2)n2c(ncc2)C)cccc1 > (489) 11-(2-methylimidazolyl)-7,8,9,10,12-pentahydrobenzimidazolo[1,2-b]isoquinoline -6-carbonitrile > (489) 5 > (489) 4 > (489) 0 > (489) -5.11612892150879 > (489) 4.80084753036499 > (489) 0 > (489) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.4700 0.0000 0.0000 C 0 0 0 0 0 0 -2.4700 -0.9500 0.0000 C 0 0 0 0 0 0 -1.6500 -1.4300 0.0000 N 0 0 0 0 0 0 -0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8200 0.0000 0.0000 C 0 0 0 0 0 0 0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 0.0000 -1.4300 0.0000 C 0 0 0 0 0 0 0.0000 -2.3800 0.0000 C 0 0 0 0 0 0 -0.8200 -2.8600 0.0000 N 0 0 0 0 0 0 1.6500 -1.4300 0.0000 C 0 0 0 0 0 0 1.6500 0.4800 0.0000 C 0 0 0 0 0 0 2.4700 0.0000 0.0000 C 0 0 0 0 0 0 3.3000 0.4800 0.0000 C 0 0 0 0 0 0 4.1200 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 1.4300 0.0000 N 0 0 0 0 0 0 0.8200 1.9000 0.0000 C 0 0 0 0 0 0 0.8200 2.8600 0.0000 N 0 0 0 0 0 0 -0.8200 2.8600 0.0000 C 0 0 0 0 0 0 -0.8200 1.9000 0.0000 C 0 0 0 0 0 0 1.6500 1.4300 0.0000 C 0 0 0 0 0 0 -3.3000 -1.4300 0.0000 C 0 0 0 0 0 0 -4.1200 -0.9500 0.0000 C 0 0 0 0 0 0 -4.1200 0.0000 0.0000 C 0 0 0 0 0 0 -3.3000 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 17 1 0 7 8 1 0 7 13 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 13 14 1 0 14 15 1 0 15 16 3 0 17 18 1 0 17 21 1 0 18 19 2 0 18 22 1 0 19 20 1 0 20 21 2 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (490) L184055 > (490) C20H16N6 > (490) 340.387481689453 > (490) > (490) 7 > (490) B > (490) 3 > (490) MyriaScreenII > (490) http://myriascreen.com/ > (490) c12c(nc3n2c(c(c(c3C#N)C)CCC#N)n2c(ncc2)C)cccc1 > (490) 3-(2-cyanoethyl)-2-methyl-4-(2-methylimidazolyl)-5-hydropyridino[1,2-a]benzimi dazolecarbonitrile > (490) 6 > (490) 4 > (490) 2 > (490) -4.69279146194458 > (490) 3.21416282653809 > (490) 0 > (490) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -2.4700 0.0000 0.0000 C 0 0 0 0 0 0 -2.4700 -0.9500 0.0000 C 0 0 0 0 0 0 -1.6500 -1.4300 0.0000 N 0 0 0 0 0 0 -0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.4700 0.0000 C 0 0 0 0 0 0 0.8200 0.0000 0.0000 C 0 0 0 0 0 0 0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 0.0000 -1.4300 0.0000 C 0 0 0 0 0 0 0.0000 -2.3800 0.0000 C 0 0 0 0 0 0 -0.8200 -2.8500 0.0000 N 0 0 0 0 0 0 1.6500 -1.4300 0.0000 C 0 0 0 0 0 0 1.6500 0.4700 0.0000 C 0 0 0 0 0 0 2.4700 0.0000 0.0000 C 0 0 0 0 0 0 3.2900 0.4700 0.0000 C 0 0 0 0 0 0 4.1200 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 1.4300 0.0000 N 0 0 0 0 0 0 0.8200 1.9000 0.0000 C 0 0 0 0 0 0 0.8200 2.8500 0.0000 C 0 0 0 0 0 0 -0.8200 2.8500 0.0000 C 0 0 0 0 0 0 -0.8200 1.9000 0.0000 C 0 0 0 0 0 0 -3.2900 -1.4300 0.0000 C 0 0 0 0 0 0 -4.1200 -0.9500 0.0000 C 0 0 0 0 0 0 -4.1200 0.0000 0.0000 C 0 0 0 0 0 0 -3.2900 0.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 17 1 0 7 8 1 0 7 13 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 13 14 1 0 14 15 1 0 15 16 3 0 17 18 1 0 17 21 1 0 18 19 1 0 19 20 1 0 20 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (491) L184063 > (491) C20H19N5 > (491) 329.404571533203 > (491) > (491) 7 > (491) C > (491) 3 > (491) MyriaScreenII > (491) http://myriascreen.com/ > (491) c12c(nc3n2c(c(c(c3C#N)C)CCC#N)N2CCCC2)cccc1 > (491) 3-(2-cyanoethyl)-2-methyl-4-pyrrolidinyl-5-hydropyridino[1,2-a]benzimidazoleca rbonitrile > (491) 5 > (491) 4 > (491) 2 > (491) -5.0393180847168 > (491) 4.52684640884399 > (491) 0 > (491) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -1.7000 -1.7100 0.0000 C 0 0 0 0 0 0 -1.7000 -2.6900 0.0000 C 0 0 0 0 0 0 -0.8500 -3.1800 0.0000 N 0 0 0 0 0 0 0.0000 -2.6900 0.0000 C 0 0 0 0 0 0 0.0000 -1.7100 0.0000 N 0 0 0 0 0 0 0.8500 -1.2200 0.0000 C 0 0 0 0 0 0 1.7000 -1.7100 0.0000 C 0 0 0 0 0 0 1.7000 -2.6900 0.0000 C 0 0 0 0 0 0 0.8500 -3.1800 0.0000 C 0 0 0 0 0 0 0.8500 -4.1600 0.0000 C 0 0 0 0 0 0 0.3400 -4.4500 0.0000 N 0 0 0 0 0 0 2.5400 -3.1800 0.0000 C 0 0 0 0 0 0 3.3900 -2.6900 0.0000 C 0 0 0 0 0 0 2.5400 -4.1600 0.0000 C 0 0 0 0 0 0 0.8500 -0.2500 0.0000 N 0 0 0 0 0 0 1.7000 0.2400 0.0000 C 0 0 0 0 0 0 1.7000 1.2200 0.0000 C 0 0 0 0 0 0 0.8500 1.7100 0.0000 N 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8500 2.6900 0.0000 C 0 0 0 0 0 0 1.7000 3.1800 0.0000 C 0 0 0 0 0 0 1.7000 4.1600 0.0000 C 0 0 0 0 0 0 0.8500 4.6500 0.0000 C 0 0 0 0 0 0 0.0000 4.1600 0.0000 C 0 0 0 0 0 0 0.0000 3.1800 0.0000 N 0 0 0 0 0 0 -2.5400 -3.1800 0.0000 C 0 0 0 0 0 0 -3.3900 -2.6900 0.0000 C 0 0 0 0 0 0 -3.3900 -1.7100 0.0000 C 0 0 0 0 0 0 -2.5400 -1.2200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 30 1 0 2 3 1 0 2 27 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 15 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 12 13 1 0 12 14 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (492) L184365 > (492) C24H24N6 > (492) 396.494995117188 > (492) > (492) 7 > (492) D > (492) 3 > (492) MyriaScreenII > (492) http://myriascreen.com/ > (492) c12c(nc3n2c(cc(c3C#N)C(C)C)N2CCN(CC2)c2ccccn2)cccc1 > (492) 2-(methylethyl)-4-(4-(2-pyridyl)piperazinyl)-5-hydropyridino[1,2-a]benzimidazo lecarbonitrile > (492) 6 > (492) 4 > (492) 1 > (492) -5.86499738693237 > (492) 5.96397161483765 > (492) 0 > (492) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -1.6400 0.0000 0.0000 C 0 0 0 0 0 0 -1.6400 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 -1.4200 0.0000 N 0 0 0 0 0 0 0.0000 -0.9500 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.8200 0.4700 0.0000 C 0 0 0 0 0 0 1.6400 0.0000 0.0000 C 0 0 0 0 0 0 1.6400 -0.9500 0.0000 C 0 0 0 0 0 0 0.8200 -1.4200 0.0000 C 0 0 0 0 0 0 0.8200 -2.3700 0.0000 C 0 0 0 0 0 0 0.3300 -2.6500 0.0000 N 0 0 0 0 0 0 2.4600 -1.4200 0.0000 C 0 0 0 0 0 0 3.2800 -0.9500 0.0000 C 0 0 0 0 0 0 2.4600 -2.3700 0.0000 C 0 0 0 0 0 0 0.8200 1.4200 0.0000 N 0 0 0 0 0 0 1.6400 1.8900 0.0000 C 0 0 0 0 0 0 1.6400 2.8400 0.0000 C 0 0 0 0 0 0 0.0000 2.8400 0.0000 C 0 0 0 0 0 0 0.0000 1.8900 0.0000 C 0 0 0 0 0 0 -2.4600 -1.4200 0.0000 C 0 0 0 0 0 0 -3.2800 -0.9500 0.0000 C 0 0 0 0 0 0 -3.2800 0.0000 0.0000 C 0 0 0 0 0 0 -2.4600 0.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 15 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 12 13 1 0 12 14 1 0 15 16 1 0 15 19 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (493) L184497 > (493) C19H20N4 > (493) 304.394744873047 > (493) > (493) 7 > (493) E > (493) 3 > (493) MyriaScreenII > (493) http://myriascreen.com/ > (493) c12c(nc3n2c(cc(c3C#N)C(C)C)N2CCCC2)cccc1 > (493) 2-(methylethyl)-4-pyrrolidinyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile > (493) 4 > (493) 4 > (493) 1 > (493) -5.31188488006592 > (493) 5.76542139053345 > (493) 0 > (493) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.6400 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6400 -1.1900 0.0000 C 0 0 0 0 0 0 -0.8200 -1.6600 0.0000 N 0 0 0 0 0 0 0.0000 -1.1900 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.8200 0.2400 0.0000 C 0 0 0 0 0 0 1.6400 -0.2400 0.0000 C 0 0 0 0 0 0 1.6400 -1.1900 0.0000 C 0 0 0 0 0 0 0.8200 -1.6600 0.0000 C 0 0 0 0 0 0 0.8200 -2.6100 0.0000 C 0 0 0 0 0 0 0.3300 -2.8900 0.0000 N 0 0 0 0 0 0 2.4600 -1.6600 0.0000 C 0 0 0 0 0 0 3.2900 -1.1900 0.0000 C 0 0 0 0 0 0 2.4600 -2.6100 0.0000 C 0 0 0 0 0 0 0.8200 1.1900 0.0000 N 0 0 0 0 0 0 1.6400 1.6600 0.0000 C 0 0 0 0 0 0 2.4600 1.1900 0.0000 C 0 0 0 0 0 0 3.2900 1.6600 0.0000 C 0 0 0 0 0 0 2.4600 3.0800 0.0000 C 0 0 0 0 0 0 1.6400 2.6100 0.0000 C 0 0 0 0 0 0 -2.4600 -1.6600 0.0000 C 0 0 0 0 0 0 -3.2900 -1.1900 0.0000 C 0 0 0 0 0 0 -3.2900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.4600 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 15 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 12 13 1 0 12 14 1 0 15 16 1 0 16 17 1 0 16 20 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (494) L184527 > (494) C20H22N4 > (494) 318.421630859375 > (494) > (494) 7 > (494) F > (494) 3 > (494) MyriaScreenII > (494) http://myriascreen.com/ > (494) c12c(nc3n2c(cc(c3C#N)C(C)C)NC2CCCC2)cccc1 > (494) 4-(cyclopentylamino)-2-(methylethyl)-5-hydropyridino[1,2-a]benzimidazolecarbon itrile > (494) 4 > (494) 4 > (494) 2 > (494) -5.13615131378174 > (494) 5.19945526123047 > (494) 0 > (494) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.4700 0.0000 0.0000 C 0 0 0 0 0 0 -2.4700 -0.9500 0.0000 C 0 0 0 0 0 0 -1.6500 -1.4300 0.0000 N 0 0 0 0 0 0 -0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8200 0.0000 0.0000 C 0 0 0 0 0 0 0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 0.0000 -1.4300 0.0000 C 0 0 0 0 0 0 0.0000 -2.3800 0.0000 C 0 0 0 0 0 0 -0.8200 -2.8600 0.0000 N 0 0 0 0 0 0 1.6500 -1.4300 0.0000 C 0 0 0 0 0 0 1.6500 0.4800 0.0000 C 0 0 0 0 0 0 2.4700 0.0000 0.0000 C 0 0 0 0 0 0 3.3000 0.4800 0.0000 C 0 0 0 0 0 0 4.1200 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.4300 0.0000 N 0 0 0 0 0 0 0.8200 1.9000 0.0000 C 0 0 0 0 0 0 0.8200 2.8600 0.0000 N 0 0 0 0 0 0 -0.8200 2.8600 0.0000 C 0 0 0 0 0 0 -0.8200 1.9000 0.0000 C 0 0 0 0 0 0 1.6500 1.4300 0.0000 C 0 0 0 0 0 0 -3.3000 -1.4300 0.0000 C 0 0 0 0 0 0 -4.1200 -0.9500 0.0000 C 0 0 0 0 0 0 -4.1200 0.0000 0.0000 C 0 0 0 0 0 0 -3.3000 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 17 1 0 7 8 1 0 7 13 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 17 21 1 0 18 19 2 0 18 22 1 0 19 20 1 0 20 21 2 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (495) L184659 > (495) C21H21N5 > (495) 343.431427001953 > (495) > (495) 7 > (495) G > (495) 3 > (495) MyriaScreenII > (495) http://myriascreen.com/ > (495) c12c(nc3n2c(c(c(c3C#N)C)CCCC)n2c(ncc2)C)cccc1 > (495) 3-butyl-2-methyl-4-(2-methylimidazolyl)-5-hydropyridino[1,2-a]benzimidazolecar bonitrile > (495) 5 > (495) 4 > (495) 3 > (495) -5.42365217208862 > (495) 5.43577432632446 > (495) 0 > (495) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.9700 0.0000 N 0 0 0 0 0 0 -2.1100 -0.4900 0.0000 N 0 0 0 0 0 0 -2.1100 0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 1.2600 -0.4900 0.0000 C 0 0 0 0 0 0 1.2600 0.4900 0.0000 N 0 0 0 0 0 0 0.4200 0.9700 0.0000 C 0 0 0 0 0 0 0.4200 1.9500 0.0000 N 0 0 0 0 0 0 1.2600 2.4300 0.0000 C 0 0 0 0 0 0 1.2600 3.4000 0.0000 C 0 0 0 0 0 0 0.4200 3.8900 0.0000 O 0 0 0 0 0 0 -0.4200 3.4000 0.0000 C 0 0 0 0 0 0 -0.4200 2.4300 0.0000 C 0 0 0 0 0 0 -1.2600 -1.9500 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4300 0.0000 C 0 0 0 0 0 0 -0.4200 -3.4000 0.0000 C 0 0 0 0 0 0 0.4200 -3.8900 0.0000 C 0 0 0 0 0 0 1.2600 -3.4000 0.0000 C 0 0 0 0 0 0 1.2600 -2.4300 0.0000 C 0 0 0 0 0 0 0.4200 -1.9500 0.0000 C 0 0 0 0 0 0 2.1100 -3.8900 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (496) L185167 > (496) C16H16ClN5O > (496) 329.788848876953 > (496) > (496) 7 > (496) H > (496) 3 > (496) MyriaScreenII > (496) http://myriascreen.com/ > (496) n1(ncc2c1ncnc2N1CCOCC1)Cc1ccc(cc1)Cl > (496) 4-{1-[(4-chlorophenyl)methyl]pyrazolo[4,5-e]pyrimidin-4-yl}morpholine > (496) 6 > (496) 4 > (496) 1 > (496) -4.48950910568237 > (496) 3.11437010765076 > (496) 1 > (496) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 -1.2400 -2.1500 0.0000 N 0 0 0 0 0 0 -2.0700 -1.6700 0.0000 N 0 0 0 0 0 0 -2.0700 -0.7200 0.0000 C 0 0 0 0 0 0 -0.4100 -0.7200 0.0000 C 0 0 0 0 0 0 -0.4100 -1.6700 0.0000 C 0 0 0 0 0 0 0.4100 -2.1500 0.0000 N 0 0 0 0 0 0 1.2400 -1.6700 0.0000 C 0 0 0 0 0 0 1.2400 -0.7200 0.0000 N 0 0 0 0 0 0 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 0.4100 0.7200 0.0000 N 0 0 0 0 0 0 1.2400 1.2000 0.0000 C 0 0 0 0 0 0 1.2400 2.1500 0.0000 C 0 0 0 0 0 0 0.4100 2.6300 0.0000 N 0 0 0 0 0 0 -0.4100 2.1500 0.0000 C 0 0 0 0 0 0 -0.4100 1.2000 0.0000 C 0 0 0 0 0 0 0.4100 3.5900 0.0000 C 0 0 0 0 0 0 1.2400 4.0600 0.0000 C 0 0 0 0 0 0 1.2400 5.0200 0.0000 C 0 0 0 0 0 0 -0.4100 5.0200 0.0000 C 0 0 0 0 0 0 -0.4100 4.0600 0.0000 C 0 0 0 0 0 0 -1.2400 -3.1100 0.0000 C 0 0 0 0 0 0 -0.4100 -3.5900 0.0000 C 0 0 0 0 0 0 -0.4100 -4.5400 0.0000 C 0 0 0 0 0 0 0.4100 -5.0200 0.0000 C 0 0 0 0 0 0 1.2400 -4.5400 0.0000 C 0 0 0 0 0 0 1.2400 -3.5900 0.0000 C 0 0 0 0 0 0 0.4100 -3.1100 0.0000 C 0 0 0 0 0 0 2.0700 -5.0200 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 16 20 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 28 1 0 26 27 2 0 M END > (497) L185388 > (497) C21H25ClN6 > (497) 396.922637939453 > (497) > (497) 7 > (497) A > (497) 4 > (497) MyriaScreenII > (497) http://myriascreen.com/ > (497) n1(ncc2c1ncnc2N1CCN(CC1)C1CCCC1)Cc1ccc(cc1)Cl > (497) 1-[(4-chlorophenyl)methyl]-4-(4-cyclopentylpiperazinyl)pyrazolo[5,4-d]pyrimidi ne > (497) 6 > (497) 4 > (497) 1 > (497) -5.45674800872803 > (497) 4.98844528198242 > (497) 0 > (497) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 -2.5200 -0.2400 0.0000 N 0 0 0 0 0 0 -2.5200 0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 N 0 0 0 0 0 0 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 2.1800 0.0000 N 0 0 0 0 0 0 0.8400 2.6700 0.0000 C 0 0 0 0 0 0 1.6800 2.1800 0.0000 C 0 0 0 0 0 0 2.5200 2.6700 0.0000 C 0 0 0 0 0 0 0.8400 3.6400 0.0000 C 0 0 0 0 0 0 -1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 -2.1800 0.0000 C 0 0 0 0 0 0 -0.8400 -3.1500 0.0000 C 0 0 0 0 0 0 0.0000 -3.6400 0.0000 C 0 0 0 0 0 0 0.8400 -3.1500 0.0000 C 0 0 0 0 0 0 0.8400 -2.1800 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 1.6800 -3.6400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (498) L185442 > (498) C16H18ClN5 > (498) 315.805328369141 > (498) > (498) 7 > (498) B > (498) 4 > (498) MyriaScreenII > (498) http://myriascreen.com/ > (498) n1(ncc2c1ncnc2NC(CC)C)Cc1ccc(cc1)Cl > (498) {1-[(4-chlorophenyl)methyl]pyrazolo[4,5-e]pyrimidin-4-yl}(methylpropyl)amine > (498) 5 > (498) 4 > (498) 3 > (498) -4.5049843788147 > (498) 3.52684664726257 > (498) 0 > (498) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1000 -0.7300 0.0000 N 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 N 0 0 0 0 0 0 -2.9400 0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 2.1900 0.0000 N 0 0 0 0 0 0 0.4200 2.6700 0.0000 C 0 0 0 0 0 0 1.2600 2.1900 0.0000 C 0 0 0 0 0 0 2.1000 2.6700 0.0000 C 0 0 0 0 0 0 2.9400 2.1900 0.0000 C 0 0 0 0 0 0 2.1000 3.6400 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 -1.2600 -2.1900 0.0000 C 0 0 0 0 0 0 -1.2600 -3.1600 0.0000 C 0 0 0 0 0 0 -0.4200 -3.6400 0.0000 C 0 0 0 0 0 0 0.4200 -3.1600 0.0000 C 0 0 0 0 0 0 0.4200 -2.1900 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7000 0.0000 C 0 0 0 0 0 0 1.2600 -3.6400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (499) L185469 > (499) C17H20ClN5 > (499) 329.832214355469 > (499) > (499) 7 > (499) C > (499) 4 > (499) MyriaScreenII > (499) http://myriascreen.com/ > (499) n1(ncc2c1ncnc2NCCC(C)C)Cc1ccc(cc1)Cl > (499) {1-[(4-chlorophenyl)methyl]pyrazolo[4,5-e]pyrimidin-4-yl}(3-methylbutyl)amine > (499) 5 > (499) 4 > (499) 4 > (499) -5.07707023620605 > (499) 5.19944143295288 > (499) 0 > (499) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.6900 -0.9700 0.0000 N 0 0 0 0 0 0 -2.5300 -0.4900 0.0000 N 0 0 0 0 0 0 -2.5300 0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 N 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 N 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 1.9500 0.0000 N 0 0 0 0 0 0 0.8400 2.4300 0.0000 C 0 0 0 0 0 0 1.6900 1.9500 0.0000 C 0 0 0 0 0 0 2.5300 2.4300 0.0000 C 0 0 0 0 0 0 2.5300 3.4100 0.0000 C 0 0 0 0 0 0 1.6900 3.8900 0.0000 C 0 0 0 0 0 0 0.8400 3.4100 0.0000 C 0 0 0 0 0 0 -1.6900 -1.9500 0.0000 C 0 0 0 0 0 0 -0.8400 -2.4300 0.0000 C 0 0 0 0 0 0 -0.8400 -3.4100 0.0000 C 0 0 0 0 0 0 0.0000 -3.8900 0.0000 C 0 0 0 0 0 0 0.8400 -3.4100 0.0000 C 0 0 0 0 0 0 0.8400 -2.4300 0.0000 C 0 0 0 0 0 0 0.0000 -1.9500 0.0000 C 0 0 0 0 0 0 1.6900 -3.8900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (500) L185590 > (500) C19H23N5 > (500) 321.425323486328 > (500) > (500) 7 > (500) D > (500) 4 > (500) MyriaScreenII > (500) http://myriascreen.com/ > (500) n1(ncc2c1ncnc2NC1CCCCC1)Cc1ccc(cc1)C > (500) cyclohexyl{1-[(4-methylphenyl)methyl]pyrazolo[4,5-e]pyrimidin-4-yl}amine > (500) 5 > (500) 4 > (500) 2 > (500) -4.89956855773926 > (500) 4.41236639022827 > (500) 0 > (500) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.2600 -1.4600 0.0000 N 0 0 0 0 0 0 -2.1100 -0.9700 0.0000 N 0 0 0 0 0 0 -2.1100 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -1.4600 0.0000 N 0 0 0 0 0 0 1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 1.2600 0.0000 0.0000 N 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 1.4600 0.0000 N 0 0 0 0 0 0 1.2600 1.9500 0.0000 C 0 0 0 0 0 0 1.2600 2.9200 0.0000 C 0 0 0 0 0 0 0.4200 3.4100 0.0000 C 0 0 0 0 0 0 -0.4200 2.9200 0.0000 C 0 0 0 0 0 0 -0.4200 1.9500 0.0000 C 0 0 0 0 0 0 0.4200 4.3800 0.0000 C 0 0 0 0 0 0 -1.2600 -2.4300 0.0000 C 0 0 0 0 0 0 -0.4200 -2.9200 0.0000 C 0 0 0 0 0 0 -0.4200 -3.8900 0.0000 C 0 0 0 0 0 0 0.4200 -4.3800 0.0000 C 0 0 0 0 0 0 1.2600 -3.8900 0.0000 C 0 0 0 0 0 0 1.2600 -2.9200 0.0000 C 0 0 0 0 0 0 0.4200 -2.4300 0.0000 C 0 0 0 0 0 0 2.1100 -4.3800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (501) L185620 > (501) C19H23N5 > (501) 321.425323486328 > (501) > (501) 7 > (501) E > (501) 4 > (501) MyriaScreenII > (501) http://myriascreen.com/ > (501) n1(ncc2c1ncnc2N1CCC(CC1)C)Cc1ccc(cc1)C > (501) 1-[(4-methylphenyl)methyl]-4-(4-methylpiperidyl)pyrazolo[5,4-d]pyrimidine > (501) 5 > (501) 4 > (501) 1 > (501) -5.29020023345947 > (501) 5.41986227035522 > (501) 0 > (501) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 -1.2400 -2.1500 0.0000 N 0 0 0 0 0 0 -2.0700 -1.6700 0.0000 N 0 0 0 0 0 0 -2.0700 -0.7200 0.0000 C 0 0 0 0 0 0 -0.4100 -0.7200 0.0000 C 0 0 0 0 0 0 -0.4100 -1.6700 0.0000 C 0 0 0 0 0 0 0.4100 -2.1500 0.0000 N 0 0 0 0 0 0 1.2400 -1.6700 0.0000 C 0 0 0 0 0 0 1.2400 -0.7200 0.0000 N 0 0 0 0 0 0 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 0.4100 0.7200 0.0000 N 0 0 0 0 0 0 1.2400 1.2000 0.0000 C 0 0 0 0 0 0 1.2400 2.1500 0.0000 C 0 0 0 0 0 0 0.4100 2.6300 0.0000 N 0 0 0 0 0 0 -0.4100 2.1500 0.0000 C 0 0 0 0 0 0 -0.4100 1.2000 0.0000 C 0 0 0 0 0 0 0.4100 3.5900 0.0000 C 0 0 0 0 0 0 1.2400 4.0600 0.0000 C 0 0 0 0 0 0 1.2400 5.0200 0.0000 C 0 0 0 0 0 0 -0.4100 5.0200 0.0000 C 0 0 0 0 0 0 -0.4100 4.0600 0.0000 C 0 0 0 0 0 0 -1.2400 -3.1100 0.0000 C 0 0 0 0 0 0 -0.4100 -3.5900 0.0000 C 0 0 0 0 0 0 -0.4100 -4.5400 0.0000 C 0 0 0 0 0 0 0.4100 -5.0200 0.0000 C 0 0 0 0 0 0 1.2400 -4.5400 0.0000 C 0 0 0 0 0 0 1.2400 -3.5900 0.0000 C 0 0 0 0 0 0 0.4100 -3.1100 0.0000 C 0 0 0 0 0 0 2.0700 -5.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 16 20 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 28 1 0 26 27 2 0 M END > (502) L185698 > (502) C22H28N6 > (502) 376.504760742188 > (502) > (502) 7 > (502) F > (502) 4 > (502) MyriaScreenII > (502) http://myriascreen.com/ > (502) n1(ncc2c1ncnc2N1CCN(CC1)C1CCCC1)Cc1ccc(cc1)C > (502) 4-(4-cyclopentylpiperazinyl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidi ne > (502) 6 > (502) 4 > (502) 1 > (502) -5.48651885986328 > (502) 5.08923101425171 > (502) 0 > (502) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 -1.9400 0.0000 C 0 0 0 0 0 0 0.4200 -2.4200 0.0000 O 0 0 0 0 0 0 1.2600 -1.9400 0.0000 C 0 0 0 0 0 0 1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 1.2600 0.9700 0.0000 S 0 0 0 0 0 0 1.2600 1.9400 0.0000 C 0 0 0 0 0 0 0.4200 2.4200 0.0000 C 0 0 0 0 0 0 -0.4200 0.9700 0.0000 C 0 0 0 0 0 0 2.1000 -0.4800 0.0000 C 0 0 0 0 0 0 2.9300 -0.9700 0.0000 N 0 0 0 0 0 0 2.1000 -2.4200 0.0000 N 0 0 0 0 0 0 -1.2600 -2.4200 0.0000 C 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9700 0.0000 N 0 0 0 0 0 0 -1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 0.4800 0.0000 O 0 0 0 0 0 0 -2.9300 -2.4200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 2 0 4 14 1 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 3 0 15 16 2 0 16 17 1 0 16 20 1 0 17 18 1 0 18 19 2 0 M END > (503) L185817 > (503) C14H11N3O2S > (503) 285.326354980469 > (503) > (503) 7 > (503) G > (503) 4 > (503) MyriaScreenII > (503) http://myriascreen.com/ > (503) c12c(OC(=C(C1c1sccc1)C#N)N)cc([nH]c2=O)C > (503) 2-amino-7-methyl-5-oxo-4-(2-thienyl)-6-hydro-4H-pyrano[3,2-c]pyridine-3-carbon itrile > (503) 5 > (503) 4 > (503) 1 > (503) -3.65747165679932 > (503) 2.02351093292236 > (503) 2 > (503) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -2.6700 0.0000 C 0 0 0 0 0 0 0.8400 -3.1600 0.0000 O 0 0 0 0 0 0 1.6800 -2.6700 0.0000 C 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 0.8400 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.8400 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 1.2200 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 2.5300 -0.2400 0.0000 O 0 0 0 0 0 0 3.3700 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 2.6700 0.0000 O 0 0 0 0 0 0 0.0000 3.1600 0.0000 C 0 0 0 0 0 0 2.5300 -1.2200 0.0000 C 0 0 0 0 0 0 3.3700 -1.7000 0.0000 N 0 0 0 0 0 0 2.5300 -3.1600 0.0000 N 0 0 0 0 0 0 -0.8400 -3.1600 0.0000 N 0 0 0 0 0 0 -1.6800 -2.6700 0.0000 N 0 0 0 0 0 0 -1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 -1.2200 0.0000 C 0 0 0 0 0 0 -3.3700 -1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 1 0 15 16 1 0 17 18 3 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 M END > (504) L186597 > (504) C17H18N4O3 > (504) 326.355072021484 > (504) > (504) 7 > (504) H > (504) 4 > (504) MyriaScreenII > (504) http://myriascreen.com/ > (504) c12c(OC(=C(C1c1ccc(cc1OC)OC)C#N)N)[nH]nc2CC > (504) 6-amino-4-(2,4-dimethoxyphenyl)-3-ethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitril e > (504) 7 > (504) 4 > (504) 4 > (504) -3.90052723884583 > (504) 2.31319284439087 > (504) 3 > (504) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.7100 0.0000 C 0 0 0 0 0 0 0.0000 -2.6800 0.0000 C 0 0 0 0 0 0 0.8400 -3.1700 0.0000 O 0 0 0 0 0 0 1.6900 -2.6800 0.0000 C 0 0 0 0 0 0 1.6900 -1.7100 0.0000 C 0 0 0 0 0 0 0.8400 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.8400 1.7100 0.0000 C 0 0 0 0 0 0 1.6900 1.2200 0.0000 C 0 0 0 0 0 0 1.6900 0.2400 0.0000 C 0 0 0 0 0 0 2.5300 1.7100 0.0000 O 0 0 0 0 0 0 3.3800 1.2200 0.0000 C 0 0 0 0 0 0 0.8400 2.6800 0.0000 O 0 0 0 0 0 0 1.6900 3.1700 0.0000 C 0 0 0 0 0 0 -0.8400 1.7100 0.0000 O 0 0 0 0 0 0 -1.6900 1.2200 0.0000 C 0 0 0 0 0 0 2.5300 -1.2200 0.0000 C 0 0 0 0 0 0 3.3800 -1.7100 0.0000 N 0 0 0 0 0 0 2.5300 -3.1700 0.0000 N 0 0 0 0 0 0 -0.8400 -3.1700 0.0000 N 0 0 0 0 0 0 -1.6900 -2.6800 0.0000 N 0 0 0 0 0 0 -1.6900 -1.7100 0.0000 C 0 0 0 0 0 0 -2.5300 -1.2200 0.0000 C 0 0 0 0 0 0 -3.3800 -1.7100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 2 0 4 21 1 0 5 6 1 0 5 19 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 17 1 0 10 11 1 0 10 15 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 16 1 0 17 18 1 0 19 20 3 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 M END > (505) L186651 > (505) C18H20N4O4 > (505) 356.38134765625 > (505) > (505) 7 > (505) A > (505) 5 > (505) MyriaScreenII > (505) http://myriascreen.com/ > (505) c12c(OC(=C(C1c1cc(c(c(c1)OC)OC)OC)C#N)N)[nH]nc2CC > (505) 6-amino-3-ethyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonit rile > (505) 8 > (505) 4 > (505) 3 > (505) -3.92157936096191 > (505) 2.06376528739929 > (505) 4 > (505) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -1.9400 0.0000 C 0 0 0 0 0 0 0.8400 -2.4300 0.0000 O 0 0 0 0 0 0 1.6800 -1.9400 0.0000 C 0 0 0 0 0 0 1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 1.9500 0.0000 C 0 0 0 0 0 0 0.8400 2.4300 0.0000 C 0 0 0 0 0 0 1.6800 1.9400 0.0000 C 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 2.5300 0.4900 0.0000 O 0 0 0 0 0 0 3.3700 0.9700 0.0000 C 0 0 0 0 0 0 2.5300 2.4300 0.0000 O 0 0 0 0 0 0 3.3700 1.9500 0.0000 C 0 0 0 0 0 0 2.5300 -0.4900 0.0000 C 0 0 0 0 0 0 3.3700 -0.9700 0.0000 N 0 0 0 0 0 0 2.5300 -2.4300 0.0000 N 0 0 0 0 0 0 -0.8400 -2.4300 0.0000 N 0 0 0 0 0 0 -1.6800 -1.9500 0.0000 N 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 -2.5300 -0.4900 0.0000 C 0 0 0 0 0 0 -3.3700 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 1 0 15 16 1 0 17 18 3 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 M END > (506) L186724 > (506) C17H18N4O3 > (506) 326.355072021484 > (506) > (506) 7 > (506) B > (506) 5 > (506) MyriaScreenII > (506) http://myriascreen.com/ > (506) c12c(OC(=C(C1c1cccc(c1OC)OC)C#N)N)[nH]nc2CC > (506) 6-amino-4-(2,3-dimethoxyphenyl)-3-ethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitril e > (506) 7 > (506) 4 > (506) 4 > (506) -3.84895205497742 > (506) 2.18641424179077 > (506) 3 > (506) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.7100 0.0000 C 0 0 0 0 0 0 0.0000 -2.6800 0.0000 C 0 0 0 0 0 0 0.8400 -3.1700 0.0000 O 0 0 0 0 0 0 1.6900 -2.6800 0.0000 C 0 0 0 0 0 0 1.6900 -1.7100 0.0000 C 0 0 0 0 0 0 0.8400 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.8400 1.7100 0.0000 C 0 0 0 0 0 0 1.6900 1.2200 0.0000 C 0 0 0 0 0 0 1.6900 0.2400 0.0000 C 0 0 0 0 0 0 2.5300 -0.2400 0.0000 O 0 0 0 0 0 0 3.3800 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 2.6800 0.0000 O 0 0 0 0 0 0 1.6900 3.1700 0.0000 C 0 0 0 0 0 0 2.5300 -1.2200 0.0000 C 0 0 0 0 0 0 3.3800 -1.7100 0.0000 N 0 0 0 0 0 0 2.5300 -3.1700 0.0000 N 0 0 0 0 0 0 -0.8400 -3.1700 0.0000 N 0 0 0 0 0 0 -1.6900 -2.6800 0.0000 N 0 0 0 0 0 0 -1.6900 -1.7100 0.0000 C 0 0 0 0 0 0 -2.5300 -1.2200 0.0000 C 0 0 0 0 0 0 -3.3800 -1.7100 0.0000 C 0 0 0 0 0 0 -2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 -2.1900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 1 0 15 16 1 0 17 18 3 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > (507) L186740 > (507) C19H22N4O3 > (507) 354.408843994141 > (507) > (507) 7 > (507) C > (507) 5 > (507) MyriaScreenII > (507) http://myriascreen.com/ > (507) c12c(OC(=C(C1c1ccc(cc1OC)OC)C#N)N)[nH]nc2C(C)(C)C > (507) 6-amino-4-(2,4-dimethoxyphenyl)-3-(tert-butyl)-4H-pyrano[3,2-d]pyrazole-5-carb onitrile > (507) 7 > (507) 4 > (507) 3 > (507) -4.36192607879639 > (507) 3.30674314498901 > (507) 3 > (507) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.8400 1.4500 0.0000 C 0 0 0 0 0 0 -0.8400 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0.8400 0.4800 0.0000 C 0 0 0 0 0 0 0.8400 1.4500 0.0000 C 0 0 0 0 0 0 1.6800 1.9400 0.0000 N 0 0 0 0 0 0 1.6800 0.0000 0.0000 C 0 0 0 0 0 0 2.5200 0.4800 0.0000 O 0 0 0 0 0 0 1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 0.8400 -1.4500 0.0000 C 0 0 0 0 0 0 0.8400 -2.4200 0.0000 C 0 0 0 0 0 0 1.6800 -2.9100 0.0000 C 0 0 0 0 0 0 2.5200 -2.4200 0.0000 C 0 0 0 0 0 0 2.5200 -1.4500 0.0000 C 0 0 0 0 0 0 3.3600 -2.9100 0.0000 Cl 0 0 0 0 0 0 -1.6800 0.0000 0.0000 N 0 0 0 0 0 0 -2.5200 0.4800 0.0000 C 0 0 0 0 0 0 -2.5200 1.4500 0.0000 C 0 0 0 0 0 0 -1.6800 1.9400 0.0000 C 0 0 0 0 0 0 -1.6800 2.9100 0.0000 C 0 0 0 0 0 0 -3.3600 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 2 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 16 17 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 1 0 M END > (508) L186805 > (508) C16H13ClN2OS > (508) 316.810791015625 > (508) > (508) 7 > (508) D > (508) 5 > (508) MyriaScreenII > (508) http://myriascreen.com/ > (508) c12c(sc(c2N)C(=O)c2cccc(c2)Cl)nc(cc1C)C > (508) 3-amino-4,6-dimethylthiopheno[2,3-b]pyridin-2-yl 3-chlorophenyl ketone > (508) 3 > (508) 4 > (508) 2 > (508) -4.68781614303589 > (508) 4.44338464736938 > (508) 1 > (508) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -1.2300 1.6600 0.0000 C 0 0 0 0 0 0 -2.0500 1.1800 0.0000 C 0 0 0 0 0 0 -2.0500 0.2400 0.0000 C 0 0 0 0 0 0 -1.2300 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 1.1800 0.0000 C 0 0 0 0 0 0 1.2300 1.1800 0.0000 C 0 0 0 0 0 0 1.2300 0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -0.2400 0.0000 S 0 0 0 0 0 0 2.0500 -0.2400 0.0000 C 0 0 0 0 0 0 2.0500 -1.1800 0.0000 O 0 0 0 0 0 0 2.8700 0.2400 0.0000 N 0 0 0 0 0 0 3.6900 -0.2400 0.0000 C 0 0 0 0 0 0 4.5100 0.2400 0.0000 C 0 0 0 0 0 0 3.6900 1.6600 0.0000 C 0 0 0 0 0 0 2.8700 1.1800 0.0000 C 0 0 0 0 0 0 2.0500 1.6600 0.0000 N 0 0 0 0 0 0 -2.8700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.8700 -1.1800 0.0000 C 0 0 0 0 0 0 -3.6900 -1.6600 0.0000 C 0 0 0 0 0 0 -4.5100 -1.1800 0.0000 C 0 0 0 0 0 0 -4.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -3.6900 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 18 1 0 4 5 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 2 0 7 17 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (509) L187054 > (509) C18H17N3OS > (509) 323.418609619141 > (509) > (509) 7 > (509) E > (509) 5 > (509) MyriaScreenII > (509) http://myriascreen.com/ > (509) c1cc(nc2c1c(c(s2)C(=O)N1CCCC1)N)c1ccccc1 > (509) 3-amino-6-phenylthiopheno[2,3-b]pyridin-2-yl pyrrolidinyl ketone > (509) 4 > (509) 4 > (509) 1 > (509) -4.74825668334961 > (509) 4.20684146881104 > (509) 1 > (509) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.9500 -1.2200 0.0000 C 0 0 0 0 0 0 -2.9500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 1.2200 0.0000 C 0 0 0 0 0 0 -1.2600 1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 S 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 1.2200 0.0000 C 0 0 0 0 0 0 2.1100 1.7000 0.0000 N 0 0 0 0 0 0 2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 2.9500 0.2400 0.0000 O 0 0 0 0 0 0 2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 2.9500 -1.7000 0.0000 C 0 0 0 0 0 0 2.9500 -2.6800 0.0000 C 0 0 0 0 0 0 2.1100 -3.1600 0.0000 C 0 0 0 0 0 0 1.2600 -2.6800 0.0000 C 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 -3.7900 0.2400 0.0000 C 0 0 0 0 0 0 -4.6400 -0.2400 0.0000 N 0 0 0 0 0 0 -4.6400 -1.2200 0.0000 C 0 0 0 0 0 0 -3.7900 -1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 11 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 2 0 13 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (510) L187380 > (510) C19H13N3OS > (510) 331.397827148438 > (510) > (510) 7 > (510) F > (510) 5 > (510) MyriaScreenII > (510) http://myriascreen.com/ > (510) c1c(c2ccc3c(n2)sc(c3N)C(=O)c2ccccc2)cncc1 > (510) 3-amino-6-(3-pyridyl)thiopheno[2,3-b]pyridin-2-yl phenyl ketone > (510) 4 > (510) 4 > (510) 2 > (510) -4.53269386291504 > (510) 3.36216473579407 > (510) 1 > (510) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -4.2000 -0.9700 0.0000 C 0 0 0 0 0 0 -3.3600 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3600 0.4800 0.0000 C 0 0 0 0 0 0 -2.5200 0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5200 -0.9700 0.0000 N 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 S 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 N 0 0 0 0 0 0 0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 1.6800 -0.4800 0.0000 O 0 0 0 0 0 0 0.8400 -1.9400 0.0000 C 0 0 0 0 0 0 1.6800 -2.4200 0.0000 C 0 0 0 0 0 0 1.6800 -3.3900 0.0000 C 0 0 0 0 0 0 0.8400 -3.8800 0.0000 C 0 0 0 0 0 0 0.0000 -3.3900 0.0000 C 0 0 0 0 0 0 0.0000 -2.4200 0.0000 C 0 0 0 0 0 0 0.8400 -4.8500 0.0000 Cl 0 0 0 0 0 0 -2.5200 1.9400 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 21 1 0 5 6 1 0 5 10 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 2 0 12 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (511) L187399 > (511) C16H13ClN2OS > (511) 316.810791015625 > (511) > (511) 7 > (511) G > (511) 5 > (511) MyriaScreenII > (511) http://myriascreen.com/ > (511) Cc1cc(c2c(n1)sc(c2N)C(=O)c1ccc(cc1)Cl)C > (511) 3-amino-4,6-dimethylthiopheno[2,3-b]pyridin-2-yl 4-chlorophenyl ketone > (511) 3 > (511) 4 > (511) 1 > (511) -4.65540361404419 > (511) 4.33446979522705 > (511) 1 > (511) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.4200 -1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 -2.6700 0.0000 C 0 0 0 0 0 0 0.4200 -3.1600 0.0000 O 0 0 0 0 0 0 1.2600 -2.6700 0.0000 C 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 1.7000 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 O 0 0 0 0 0 0 2.9400 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 2.6700 0.0000 O 0 0 0 0 0 0 1.2600 3.1600 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 2.9400 -1.7000 0.0000 N 0 0 0 0 0 0 2.1000 -3.1600 0.0000 N 0 0 0 0 0 0 -1.2600 -3.1600 0.0000 N 0 0 0 0 0 0 -2.1000 -2.6700 0.0000 N 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 -2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 1 0 15 16 1 0 17 18 3 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (512) L187488 > (512) C16H16N4O3 > (512) 312.328186035156 > (512) > (512) 7 > (512) H > (512) 5 > (512) MyriaScreenII > (512) http://myriascreen.com/ > (512) c12c(OC(=C(C1c1ccc(cc1OC)OC)C#N)N)[nH]nc2C > (512) 6-amino-4-(2,4-dimethoxyphenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitri le > (512) 7 > (512) 4 > (512) 3 > (512) -3.66982698440552 > (512) 1.81641602516174 > (512) 3 > (512) 3 $$$$ 12131116032D http://www.chemnavigator.com 33 38 0 0 0 0 0 0 0 0999 V2000 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2000 0.0000 C 0 0 0 0 0 0 1.2500 -1.6800 0.0000 O 0 0 0 0 0 0 2.0800 -1.2000 0.0000 C 0 0 0 0 0 0 2.0800 -0.2400 0.0000 C 0 0 0 0 0 0 1.2500 0.2400 0.0000 C 0 0 0 0 0 0 1.2500 1.2000 0.0000 C 0 0 0 0 0 0 0.4200 1.6800 0.0000 C 0 0 0 0 0 0 0.4200 2.6500 0.0000 C 0 0 0 0 0 0 1.2500 3.1300 0.0000 C 0 0 0 0 0 0 2.0800 2.6500 0.0000 C 0 0 0 0 0 0 2.0900 1.6800 0.0000 C 0 0 0 0 0 0 2.9200 3.1300 0.0000 O 0 0 0 0 0 0 2.9200 4.0900 0.0000 C 0 0 0 0 0 0 2.0800 4.5700 0.0000 O 0 0 0 0 0 0 2.9200 0.2400 0.0000 C 0 0 0 0 0 0 3.7500 -0.2400 0.0000 N 0 0 0 0 0 0 2.9200 -1.6800 0.0000 N 0 0 0 0 0 0 -0.4200 -1.6800 0.0000 N 0 0 0 0 0 0 -1.2500 -1.2000 0.0000 N 0 0 0 0 0 0 -1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0800 0.2400 0.0000 C 0 0 0 0 0 0 -2.9200 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7500 0.2400 0.0000 C 0 0 0 0 0 0 -3.7500 1.2000 0.0000 C 0 0 0 0 0 0 -2.9200 1.6900 0.0000 C 0 0 0 0 0 0 -2.0800 1.2000 0.0000 C 0 0 0 0 0 0 -0.4200 -2.6500 0.0000 C 0 0 0 0 0 0 -1.2500 -3.1300 0.0000 C 0 0 0 0 0 0 -1.2500 -4.0900 0.0000 C 0 0 0 0 0 0 -0.4200 -4.5700 0.0000 C 0 0 0 0 0 0 0.4200 -4.0900 0.0000 C 0 0 0 0 0 0 0.4200 -3.1300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 16 17 3 0 19 20 1 0 19 28 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 28 29 2 0 28 33 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 M END > (513) L187569 > (513) C26H18N4O3 > (513) 434.454071044922 > (513) > (513) 7 > (513) A > (513) 6 > (513) MyriaScreenII > (513) http://myriascreen.com/ > (513) c12c(OC(=C(C1c1ccc3c(c1)OCO3)C#N)N)n(nc2c1ccccc1)c1ccccc1 > (513) 4-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-6-amino-1,3-diphenyl-4H-pyrano[3,2-d]pyra zole-5-carbonitrile > (513) 7 > (513) 4 > (513) 1 > (513) -5.46009302139282 > (513) 5.1840238571167 > (513) 3 > (513) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -1.3200 1.3200 0.0000 C 0 0 0 0 0 0 -2.1400 0.8500 0.0000 C 0 0 0 0 0 0 -2.1400 -0.1000 0.0000 C 0 0 0 0 0 0 -1.3200 -0.5700 0.0000 N 0 0 0 0 0 0 -0.5000 -0.1000 0.0000 C 0 0 0 0 0 0 -0.5000 0.8500 0.0000 C 0 0 0 0 0 0 1.1400 0.8500 0.0000 C 0 0 0 0 0 0 1.1400 -0.1000 0.0000 C 0 0 0 0 0 0 0.3200 -0.5700 0.0000 S 0 0 0 0 0 0 1.9600 -0.5700 0.0000 C 0 0 0 0 0 0 2.7800 -0.1000 0.0000 O 0 0 0 0 0 0 1.9600 -1.5200 0.0000 N 0 0 0 0 0 0 2.7800 -1.9900 0.0000 C 0 0 0 0 0 0 2.7800 -2.9400 0.0000 C 0 0 0 0 0 0 1.1400 -2.9400 0.0000 C 0 0 0 0 0 0 1.1400 -1.9900 0.0000 C 0 0 0 0 0 0 1.9600 1.3200 0.0000 N 0 0 0 0 0 0 -2.8100 -0.7700 0.0000 C 0 0 0 0 0 0 -3.7500 -0.7700 0.0000 C 0 0 0 0 0 0 -4.4200 -0.1000 0.0000 C 0 0 0 0 0 0 -4.4200 0.8500 0.0000 C 0 0 0 0 0 0 -3.7500 1.5200 0.0000 C 0 0 0 0 0 0 -2.8100 1.5200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 23 1 0 3 4 2 0 3 18 1 0 4 5 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 2 0 7 17 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (514) L187720 > (514) C18H23N3OS > (514) 329.466247558594 > (514) > (514) 7 > (514) B > (514) 6 > (514) MyriaScreenII > (514) http://myriascreen.com/ > (514) c1c2c(nc3c1c(c(s3)C(=O)N1CCCC1)N)CCCCCC2 > (514) 3-amino(5,6,7,8,9,10-hexahydrocycloocta[2,1-b]thiopheno[4,5-e]pyridin-2-yl) py rrolidinyl ketone > (514) 4 > (514) 4 > (514) 1 > (514) -4.96450757980347 > (514) 4.80977439880371 > (514) 1 > (514) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.4200 0.4800 0.0000 S 0 0 0 0 0 0 -1.2500 0.9600 0.0000 C 0 0 0 0 0 0 -1.2500 1.9300 0.0000 C 0 0 0 0 0 0 0.4200 1.9300 0.0000 N 0 0 0 0 0 0 0.4100 0.9600 0.0000 C 0 0 0 0 0 0 1.2400 0.4800 0.0000 S 0 0 0 0 0 0 1.2500 2.4100 0.0000 C 0 0 0 0 0 0 2.0900 1.9300 0.0000 C 0 0 0 0 0 0 2.9200 2.4100 0.0000 C 0 0 0 0 0 0 -2.0900 2.4100 0.0000 N 0 0 0 0 0 0 -2.0900 0.4800 0.0000 C 0 0 0 0 0 0 -2.9200 0.9600 0.0000 O 0 0 0 0 0 0 -2.0900 -0.4800 0.0000 N 0 0 0 0 0 0 -2.9200 -0.9600 0.0000 C 0 0 0 0 0 0 -2.9200 -1.9300 0.0000 C 0 0 0 0 0 0 -2.0900 -2.4100 0.0000 O 0 0 0 0 0 0 -1.2500 -1.9300 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 2 0 11 12 2 0 11 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (515) L188794 > (515) C11H15N3O2S2 > (515) 285.39111328125 > (515) > (515) 7 > (515) C > (515) 6 > (515) MyriaScreenII > (515) http://myriascreen.com/ > (515) s1c(c(n(c1=S)CC=C)N)C(=O)N1CCOCC1 > (515) 4-amino-3-prop-2-enyl-2-thioxo(1,3-thiazolin-5-yl) morpholin-4-yl ketone > (515) 5 > (515) 4 > (515) 3 > (515) -3.37889122962952 > (515) 0.6643306016922 > (515) 2 > (515) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 0.8200 0.9400 0.0000 S 0 0 0 0 0 0 0.0000 0.4700 0.0000 C 0 0 0 0 0 0 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 1.6400 -0.4700 0.0000 N 0 0 0 0 0 0 1.6300 0.4700 0.0000 C 0 0 0 0 0 0 2.4500 0.9500 0.0000 S 0 0 0 0 0 0 2.4500 -0.9400 0.0000 C 0 0 0 0 0 0 3.2700 -0.4700 0.0000 C 0 0 0 0 0 0 4.0900 -0.9400 0.0000 C 0 0 0 0 0 0 4.0900 -1.8900 0.0000 C 0 0 0 0 0 0 3.2700 -2.3600 0.0000 C 0 0 0 0 0 0 2.4500 -1.8900 0.0000 C 0 0 0 0 0 0 -0.8200 -0.9400 0.0000 N 0 0 0 0 0 0 -0.8200 0.9400 0.0000 C 0 0 0 0 0 0 -0.8200 1.8900 0.0000 N 0 0 0 0 0 0 -2.4500 1.8900 0.0000 C 0 0 0 0 0 0 -2.4500 0.9400 0.0000 C 0 0 0 0 0 0 -1.6400 0.4700 0.0000 S 0 0 0 0 0 0 -3.2700 0.4700 0.0000 C 0 0 0 0 0 0 -4.0900 0.9400 0.0000 C 0 0 0 0 0 0 -4.0900 1.8900 0.0000 C 0 0 0 0 0 0 -3.2700 2.3600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 13 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 16 22 1 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (516) L190209 > (516) C16H11N3S3 > (516) 341.481567382813 > (516) > (516) 7 > (516) D > (516) 6 > (516) MyriaScreenII > (516) http://myriascreen.com/ > (516) s1c(c(n(c1=S)c1ccccc1)N)c1nc2c(s1)cccc2 > (516) 4-amino-5-benzothiazol-2-yl-3-phenyl-1,3-thiazoline-2-thione > (516) 3 > (516) 4 > (516) 1 > (516) -4.86423110961914 > (516) 4.49760007858276 > (516) 0 > (516) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.1900 0.0000 S 0 0 0 0 0 0 -0.8200 -0.7100 0.0000 C 0 0 0 0 0 0 -0.8200 0.2400 0.0000 C 0 0 0 0 0 0 0.8200 0.2400 0.0000 N 0 0 0 0 0 0 0.8200 -0.7100 0.0000 C 0 0 0 0 0 0 1.6400 -1.1900 0.0000 S 0 0 0 0 0 0 1.6400 0.7100 0.0000 C 0 0 0 0 0 0 2.4600 0.2400 0.0000 C 0 0 0 0 0 0 3.2900 0.7100 0.0000 C 0 0 0 0 0 0 3.2900 1.6600 0.0000 C 0 0 0 0 0 0 2.4600 2.1300 0.0000 C 0 0 0 0 0 0 1.6400 1.6600 0.0000 C 0 0 0 0 0 0 4.1100 2.1300 0.0000 O 0 0 0 0 0 0 4.9300 1.6600 0.0000 C 0 0 0 0 0 0 5.7500 2.1300 0.0000 C 0 0 0 0 0 0 -1.6400 0.7100 0.0000 N 0 0 0 0 0 0 -1.6400 -1.1900 0.0000 C 0 0 0 0 0 0 -2.4600 -0.7100 0.0000 N 0 0 0 0 0 0 -3.2900 -1.1900 0.0000 C 0 0 0 0 0 0 -4.1100 -0.7100 0.0000 C 0 0 0 0 0 0 -4.1100 0.2400 0.0000 C 0 0 0 0 0 0 -5.7500 0.2400 0.0000 C 0 0 0 0 0 0 -5.7500 -0.7100 0.0000 C 0 0 0 0 0 0 -4.9300 -1.1900 0.0000 O 0 0 0 0 0 0 -1.6400 -2.1300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 17 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 14 15 1 0 17 18 1 0 17 25 2 0 18 19 1 0 19 20 1 0 20 21 1 0 20 24 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (517) L190403 > (517) C17H21N3O3S2 > (517) 379.504150390625 > (517) > (517) 7 > (517) E > (517) 6 > (517) MyriaScreenII > (517) http://myriascreen.com/ > (517) s1c(c(n(c1=S)c1ccc(cc1)OCC)N)C(NCC1CCCO1)=O > (517) [4-amino-3-(4-ethoxyphenyl)-2-thioxo(1,3-thiazolin-5-yl)]-N-(oxolan-2-ylmethyl )carboxamide > (517) 6 > (517) 4 > (517) 4 > (517) -4.26380729675293 > (517) 2.36290717124939 > (517) 3 > (517) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.1100 1.2200 0.0000 N 0 0 0 0 0 0 -2.1100 0.2400 0.0000 C 0 0 0 0 0 0 -1.2700 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 1.2200 0.0000 C 0 0 0 0 0 0 -1.2700 1.7100 0.0000 C 0 0 0 0 0 0 -1.2700 2.6800 0.0000 O 0 0 0 0 0 0 0.4200 1.7100 0.0000 C 0 0 0 0 0 0 1.2700 1.2200 0.0000 C 0 0 0 0 0 0 1.2700 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7100 0.0000 C 0 0 0 0 0 0 -1.2700 -1.2200 0.0000 O 0 0 0 0 0 0 -2.1100 -1.7100 0.0000 C 0 0 0 0 0 0 -2.1100 -2.6800 0.0000 C 0 0 0 0 0 0 -0.4200 -2.6800 0.0000 C 0 0 0 0 0 0 2.1100 -0.2400 0.0000 N 0 0 0 0 0 0 2.1100 1.7100 0.0000 C 0 0 0 0 0 0 2.9600 1.2200 0.0000 N 0 0 0 0 0 0 3.8000 1.7100 0.0000 C 0 0 0 0 0 0 2.1100 2.6800 0.0000 O 0 0 0 0 0 0 -2.9600 -0.2400 0.0000 C 0 0 0 0 0 0 -3.8000 0.2400 0.0000 C 0 0 0 0 0 0 -3.8000 1.2200 0.0000 C 0 0 0 0 0 0 -2.9600 1.7100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 26 1 0 2 3 2 0 2 23 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 19 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 19 22 2 0 20 21 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (518) L190446 > (518) C18H15N5O3 > (518) 349.348999023438 > (518) > (518) 7 > (518) F > (518) 6 > (518) MyriaScreenII > (518) http://myriascreen.com/ > (518) n12c(nc3c(c1=O)cc(c(n3Cc1occc1)=N)C(NC)=O)cccc2 > (518) [1-(2-furylmethyl)-2-imino-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyri midin-3-yl)]-N-methylcarboxamide > (518) 8 > (518) 4 > (518) 3 > (518) -3.85097193717957 > (518) 1.2638247013092 > (518) 3 > (518) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -1.2200 0.9400 0.0000 C 0 0 0 0 0 0 -0.4100 0.4700 0.0000 S 0 0 0 0 0 0 0.4100 0.9400 0.0000 C 0 0 0 0 0 0 0.4100 1.8800 0.0000 N 0 0 0 0 0 0 -1.2200 1.8800 0.0000 C 0 0 0 0 0 0 -2.0300 2.3500 0.0000 O 0 0 0 0 0 0 1.2200 2.3500 0.0000 C 0 0 0 0 0 0 1.2200 3.2900 0.0000 C 0 0 0 0 0 0 0.4100 3.7600 0.0000 C 0 0 0 0 0 0 0.4100 4.7000 0.0000 C 0 0 0 0 0 0 1.2200 5.1700 0.0000 C 0 0 0 0 0 0 2.0300 4.7000 0.0000 C 0 0 0 0 0 0 2.0300 3.7600 0.0000 C 0 0 0 0 0 0 2.8500 6.1100 0.0000 O 0 0 0 0 0 0 2.0300 6.5800 0.0000 C 0 0 0 0 0 0 1.2200 6.1100 0.0000 O 0 0 0 0 0 0 1.2200 0.4700 0.0000 S 0 0 0 0 0 0 -2.0300 0.4700 0.0000 C 0 0 0 0 0 0 -3.6600 0.4700 0.0000 C 0 0 0 0 0 0 -3.6600 -0.4700 0.0000 C 0 0 0 0 0 0 -2.8500 -0.9400 0.0000 N 0 0 0 0 0 0 -2.0300 -0.4700 0.0000 C 0 0 0 0 0 0 -1.2200 -0.9400 0.0000 O 0 0 0 0 0 0 -2.8500 -1.8800 0.0000 C 0 0 0 0 0 0 -3.6600 -2.3500 0.0000 C 0 0 0 0 0 0 -4.4700 -1.8800 0.0000 C 0 0 0 0 0 0 -4.4700 -0.9400 0.0000 C 0 0 0 0 0 0 -5.2900 -0.4700 0.0000 C 0 0 0 0 0 0 -5.2900 0.4700 0.0000 C 0 0 0 0 0 0 -4.4700 0.9400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 2 0 2 3 1 0 3 4 1 0 3 17 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 18 19 1 0 18 22 1 0 19 20 2 0 19 30 1 0 20 21 1 0 20 27 1 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 1 0 25 26 2 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (519) L191051 > (519) C22H16N2O4S2 > (519) 436.512115478516 > (519) > (519) 7 > (519) G > (519) 6 > (519) MyriaScreenII > (519) http://myriascreen.com/ > (519) C1(/SC(N(C1=O)Cc1ccc2c(c1)OCO2)=S)=C1/C(N(c2c1cccc2)CC=C)=O > (519) 3-(2H-benzo[d]1,3-dioxolen-5-ylmethyl)-5-(2-oxo-1-prop-2-enylbenzo[d]azolin-3- ylidene)-2-thioxo-1,3-thiazolidin-4-one > (519) 6 > (519) 4 > (519) 4 > (519) -5.10461950302124 > (519) 3.77378630638123 > (519) 4 > (519) 0 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 -2.0500 0.2400 0.0000 C 0 0 0 0 0 0 -1.2300 -0.2400 0.0000 S 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 1.1800 0.0000 N 0 0 0 0 0 0 -2.0500 1.1800 0.0000 C 0 0 0 0 0 0 -2.8700 1.6500 0.0000 O 0 0 0 0 0 0 0.4100 1.6500 0.0000 N 0 0 0 0 0 0 1.2300 1.1800 0.0000 C 0 0 0 0 0 0 0.4100 -0.2400 0.0000 N 0 0 0 0 0 0 2.0500 1.6500 0.0000 C 0 0 0 0 0 0 2.8700 1.1800 0.0000 C 0 0 0 0 0 0 3.6800 1.6500 0.0000 C 0 0 0 0 0 0 3.6800 2.6000 0.0000 C 0 0 0 0 0 0 2.8700 3.0700 0.0000 C 0 0 0 0 0 0 2.0500 2.6000 0.0000 C 0 0 0 0 0 0 4.5000 3.0700 0.0000 O 0 0 0 0 0 0 5.3200 2.6000 0.0000 C 0 0 0 0 0 0 5.3200 1.6500 0.0000 C 0 0 0 0 0 0 6.1400 1.1800 0.0000 C 0 0 0 0 0 0 6.1400 0.2400 0.0000 C 0 0 0 0 0 0 -2.8700 -0.2400 0.0000 C 0 0 0 0 0 0 -4.5000 -0.2400 0.0000 C 0 0 0 0 0 0 -4.5000 -1.1800 0.0000 C 0 0 0 0 0 0 -3.6800 -1.6500 0.0000 N 0 0 0 0 0 0 -2.8700 -1.1800 0.0000 C 0 0 0 0 0 0 -2.0500 -1.6500 0.0000 O 0 0 0 0 0 0 -3.6800 -2.6000 0.0000 C 0 0 0 0 0 0 -2.8700 -3.0700 0.0000 C 0 0 0 0 0 0 -2.0500 -2.6000 0.0000 C 0 0 0 0 0 0 -1.2300 -3.0700 0.0000 C 0 0 0 0 0 0 -5.3200 -1.6500 0.0000 C 0 0 0 0 0 0 -6.1400 -1.1800 0.0000 C 0 0 0 0 0 0 -6.1400 -0.2400 0.0000 C 0 0 0 0 0 0 -5.3200 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 2 0 2 3 1 0 3 4 1 0 3 9 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 21 25 1 0 22 23 2 0 22 34 1 0 23 24 1 0 23 31 1 0 24 25 1 0 24 27 1 0 25 26 2 0 27 28 1 0 28 29 1 0 29 30 1 0 31 32 2 0 32 33 1 0 33 34 2 0 M END > (520) L192198 > (520) C26H26N4O3S > (520) 474.583587646484 > (520) > (520) 7 > (520) H > (520) 6 > (520) MyriaScreenII > (520) http://myriascreen.com/ > (520) c1(/sc2n(c1=O)nc(n2)c1ccc(cc1)OCCCC)=C1/C(N(c2c1cccc2)CCCC)=O > (520) 2-(4-butoxyphenyl)-5-(1-butyl-2-oxobenzo[d]azolin-3-ylidene)-1,3-thiazolidino[ 3,2-d]1,2,4-triazol-6-one > (520) 7 > (520) 4 > (520) 6 > (520) -6.04441547393799 > (520) 5.92920684814453 > (520) 3 > (520) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.3600 2.2600 0.0000 C 0 0 0 0 0 0 -2.5000 1.2800 0.0000 O 0 0 0 0 0 0 -1.7000 0.6500 0.0000 C 0 0 0 0 0 0 -1.8700 -0.3400 0.0000 C 0 0 0 0 0 0 -1.1000 -0.9700 0.0000 C 0 0 0 0 0 0 -0.1700 -0.6300 0.0000 C 0 0 0 0 0 0 0.6000 -1.2800 0.0000 C 0 0 0 0 0 0 0.4300 -2.2600 0.0000 O 0 0 0 0 0 0 1.6000 -1.2800 0.0000 N 0 0 0 0 0 0 2.1000 -2.1300 0.0000 C 0 0 0 0 0 0 3.1000 -2.1300 0.0000 C 0 0 0 0 0 0 3.5900 -1.2800 0.0000 O 0 0 0 0 0 0 3.1000 -0.4100 0.0000 C 0 0 0 0 0 0 2.1000 -0.4100 0.0000 C 0 0 0 0 0 0 0.0000 0.3600 0.0000 C 0 0 0 0 0 0 -0.7600 1.0000 0.0000 C 0 0 0 0 0 0 -2.8200 -0.6700 0.0000 N 0 0 0 0 0 0 -2.9900 -1.6800 0.0000 O 0 0 0 0 0 0 -3.5900 -0.0300 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 16 1 0 4 5 1 0 4 17 1 0 5 6 2 0 6 7 1 0 6 15 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 2 0 17 18 2 0 17 19 1 0 M CHG 2 17 1 19 -1 M END > (521) ST011273 > (521) C12H14N2O5 > (521) 266.253631591797 > (521) > (521) 7 > (521) A > (521) 7 > (521) MyriaScreenII > (521) http://myriascreen.com/ > (521) COc1c([N+]([O-])=O)cc(C(N2CCOCC2)=O)cc1 > (521) 4-methoxy-3-nitrophenyl morpholin-4-yl ketone > (521) 7 > (521) 4 > (521) 2 > (521) -3.30887603759766 > (521) 0.680096983909607 > (521) 5 > (521) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 3.3500 -0.7700 0.0000 C 0 0 0 0 0 0 3.3700 -1.7600 0.0000 C 0 0 0 0 0 0 2.4200 -2.0700 0.0000 C 0 0 0 0 0 0 1.8300 -1.2800 0.0000 N 0 0 0 0 0 0 0.8300 -1.2800 0.0000 C 0 0 0 0 0 0 0.0600 -0.6300 0.0000 C 0 0 0 0 0 0 -0.8700 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6500 -0.3400 0.0000 C 0 0 0 0 0 0 -1.4800 0.6500 0.0000 C 0 0 0 0 0 0 -0.5300 1.0000 0.0000 C 0 0 0 0 0 0 0.2300 0.3600 0.0000 C 0 0 0 0 0 0 -2.2700 1.2800 0.0000 O 0 0 0 0 0 0 -2.1300 2.2600 0.0000 C 0 0 0 0 0 0 -2.6000 -0.6700 0.0000 N 0 0 0 0 0 0 -2.7600 -1.6800 0.0000 O 0 0 0 0 0 0 -3.3700 -0.0300 0.0000 O 0 0 0 0 0 0 0.6500 -2.2600 0.0000 O 0 0 0 0 0 0 2.4200 -0.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 17 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 14 15 2 0 14 16 1 0 M CHG 2 14 1 16 -1 M END > (522) ST011274 > (522) C12H14N2O4 > (522) 250.254241943359 > (522) > (522) 7 > (522) B > (522) 7 > (522) MyriaScreenII > (522) http://myriascreen.com/ > (522) C1CN(C(c2cc([N+]([O-])=O)c(cc2)OC)=O)CC1 > (522) 4-methoxy-3-nitrophenyl pyrrolidinyl ketone > (522) 6 > (522) 4 > (522) 2 > (522) -3.6166524887085 > (522) 1.88950860500336 > (522) 4 > (522) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.9300 -0.7400 0.0000 C 0 0 0 0 0 0 -1.9200 -0.5200 0.0000 C 0 0 0 0 0 0 -2.2100 0.4400 0.0000 C 0 0 0 0 0 0 -3.2000 0.6500 0.0000 C 0 0 0 0 0 0 -3.8500 -0.0800 0.0000 C 0 0 0 0 0 0 -3.5500 -1.0300 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.5100 1.2000 0.0000 Cl 0 0 0 0 0 0 -0.6400 -1.6900 0.0000 N 0 0 0 0 0 0 0.3700 -1.6900 0.0000 N 0 0 0 0 0 0 0.6400 -0.7600 0.0000 C 0 0 0 0 0 0 1.6500 -0.5200 0.0000 N 0 0 0 0 0 0 1.9200 0.4600 0.0000 C 0 0 0 0 0 0 2.8700 0.7100 0.0000 C 0 0 0 0 0 0 3.1200 -0.2700 0.0000 C 0 0 0 0 0 0 3.8500 0.9500 0.0000 C 0 0 0 0 0 0 2.6300 1.6900 0.0000 C 0 0 0 0 0 0 1.2100 1.1700 0.0000 O 0 0 0 0 0 0 -0.1500 -0.1600 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 19 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 19 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 1 0 14 16 1 0 14 17 1 0 M END > (523) ST011452 > (523) C13H14ClN3OS > (523) 295.79248046875 > (523) > (523) 7 > (523) C > (523) 7 > (523) MyriaScreenII > (523) http://myriascreen.com/ > (523) c1(sc(NC(C(C)(C)C)=O)nn1)c1c(Cl)cccc1 > (523) N-[5-(2-chlorophenyl)(1,3,4-thiadiazol-2-yl)]-2,2-dimethylpropanamide > (523) 4 > (523) 4 > (523) 1 > (523) -4.44955205917358 > (523) 4.19815969467163 > (523) 1 > (523) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.2400 -0.7400 0.0000 C 0 0 0 0 0 0 -3.1000 -0.2600 0.0000 C 0 0 0 0 0 0 -3.9400 -0.7700 0.0000 C 0 0 0 0 0 0 -4.8200 -0.3000 0.0000 C 0 0 0 0 0 0 -3.8600 -0.0300 0.0000 C 0 0 0 0 0 0 -3.1300 0.7200 0.0000 C 0 0 0 0 0 0 -3.9900 1.2000 0.0000 C 0 0 0 0 0 0 -4.8300 0.6900 0.0000 C 0 0 0 0 0 0 -3.9300 -1.7700 0.0000 C 0 0 0 0 0 0 -3.0700 -2.2800 0.0000 O 0 0 0 0 0 0 -4.7600 -2.2900 0.0000 O 0 0 0 0 0 0 -2.1400 -1.7900 0.0000 O 0 0 0 0 0 0 -1.4900 -0.2000 0.0000 N 0 0 0 0 0 0 -0.3600 -0.7300 0.0000 C 0 0 0 0 0 0 0.4800 -0.2300 0.0000 C 0 0 0 0 0 0 1.3200 -0.7300 0.0000 C 0 0 0 0 0 0 1.3200 -1.7000 0.0000 C 0 0 0 0 0 0 2.1800 -2.2000 0.0000 C 0 0 0 0 0 0 3.0400 -1.7100 0.0000 C 0 0 0 0 0 0 3.8900 -2.2100 0.0000 C 0 0 0 0 0 0 4.7800 -1.7200 0.0000 C 0 0 0 0 0 0 4.8100 -0.7300 0.0000 N 0 0 0 0 0 0 3.9300 -0.2200 0.0000 C 0 0 0 0 0 0 3.0500 -0.7000 0.0000 C 0 0 0 0 0 0 0.4800 -2.2000 0.0000 C 0 0 0 0 0 0 -0.3600 -1.7000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 9 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 11 2 0 13 14 1 0 14 15 2 0 14 26 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 25 1 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 25 26 2 0 M END > (524) ST011513 > (524) C21H22N2O3 > (524) 350.417358398438 > (524) > (524) 7 > (524) D > (524) 7 > (524) MyriaScreenII > (524) http://myriascreen.com/ > (524) C(C1C(C2CC1CC2)C(=O)O)(Nc1ccc(Cc2ccncc2)cc1)=O > (524) 3-{N-[4-(4-pyridylmethyl)phenyl]carbamoyl}bicyclo[2.2.1]heptane-2-carboxylic a cid > (524) 5 > (524) 4 > (524) 3 > (524) -4.76136827468872 > (524) 4.49600839614868 > (524) 3 > (524) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.0300 -0.2000 0.0000 C 0 0 0 0 0 0 2.0100 -0.5000 0.0000 C 0 0 0 0 0 0 2.5500 0.3400 0.0000 C 0 0 0 0 0 0 2.0100 1.1300 0.0000 N 0 0 0 0 0 0 1.0300 0.8300 0.0000 N 0 0 0 0 0 0 0.1600 1.3200 0.0000 C 0 0 0 0 0 0 -0.7000 0.8300 0.0000 C 0 0 0 0 0 0 -0.7000 -0.2000 0.0000 C 0 0 0 0 0 0 -1.5700 -0.6900 0.0000 C 0 0 0 0 0 0 -1.5700 -1.6900 0.0000 C 0 0 0 0 0 0 -2.4400 -2.1800 0.0000 C 0 0 0 0 0 0 -3.3100 -1.6900 0.0000 C 0 0 0 0 0 0 -3.3100 -0.6900 0.0000 C 0 0 0 0 0 0 -2.4400 -0.2000 0.0000 C 0 0 0 0 0 0 0.1600 -0.6900 0.0000 N 0 0 0 0 0 0 0.1600 2.3200 0.0000 C 0 0 0 0 0 0 -0.8400 2.3200 0.0000 F 0 0 0 0 0 0 1.1700 2.3200 0.0000 F 0 0 0 0 0 0 0.1600 3.3300 0.0000 F 0 0 0 0 0 0 2.3400 -1.4500 0.0000 C 0 0 0 0 0 0 1.6800 -2.1800 0.0000 O 0 0 0 0 0 0 2.0100 -3.1100 0.0000 C 0 0 0 0 0 0 2.9600 -3.3300 0.0000 C 0 0 0 0 0 0 3.3100 -1.6400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 16 1 0 7 8 1 0 8 9 1 0 8 15 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 1 0 16 18 1 0 16 19 1 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 1 0 M END > (525) ST011698 > (525) C16H12F3N3O2 > (525) 335.285522460938 > (525) > (525) 7 > (525) E > (525) 7 > (525) MyriaScreenII > (525) http://myriascreen.com/ > (525) c12n(c(C(F)(F)F)cc(n2)c2ccccc2)ncc1C(=O)OCC > (525) ethyl 5-phenyl-7-(trifluoromethyl)-8-hydropyrazolo[1,5-a]pyrimidine-3-carboxyl ate > (525) 5 > (525) 4 > (525) 3 > (525) -4.5476188659668 > (525) 3.99365019798279 > (525) 2 > (525) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 0.4300 1.5100 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 C 0 0 0 0 0 0 1.2900 3.0100 0.0000 C 0 0 0 0 0 0 2.1600 2.5000 0.0000 C 0 0 0 0 0 0 2.1600 1.5100 0.0000 C 0 0 0 0 0 0 1.2900 1.0000 0.0000 C 0 0 0 0 0 0 1.3200 0.0100 0.0000 N 0 0 0 0 0 0 0.4300 -0.5100 0.0000 S 0 0 0 0 0 0 -0.4400 -1.0300 0.0000 C 0 0 0 0 0 0 -0.4400 -2.0300 0.0000 C 0 0 0 0 0 0 -1.3000 -2.5300 0.0000 C 0 0 0 0 0 0 -2.1400 -2.0300 0.0000 C 0 0 0 0 0 0 -2.1400 -1.0300 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5200 0.0000 C 0 0 0 0 0 0 -3.0200 -2.5200 0.0000 N 0 0 0 0 0 0 -3.0200 -3.5200 0.0000 C 0 0 0 0 0 0 -2.1600 -4.0200 0.0000 C 0 0 0 0 0 0 -3.8700 -4.0200 0.0000 O 0 0 0 0 0 0 -0.0700 0.3600 0.0000 O 0 0 0 0 0 0 0.9700 -1.3800 0.0000 O 0 0 0 0 0 0 3.0200 3.0200 0.0000 N 0 0 0 0 0 0 3.0200 4.0200 0.0000 O 0 0 0 0 0 0 3.8700 2.5200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 21 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 19 2 0 8 20 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 16 17 1 0 16 18 2 0 21 22 2 0 21 23 1 0 M CHG 2 21 1 23 -1 M END > (526) ST011796 > (526) C14H13N3O5S > (526) 335.340454101563 > (526) > (526) 7 > (526) F > (526) 7 > (526) MyriaScreenII > (526) http://myriascreen.com/ > (526) c1ccc([N+]([O-])=O)cc1NS(c1ccc(NC(=O)C)cc1)(=O)=O > (526) N-(4-{[(3-nitrophenyl)amino]sulfonyl}phenyl)acetamide > (526) 8 > (526) 4 > (526) 0 > (526) -3.82504844665527 > (526) 1.90454804897308 > (526) 5 > (526) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 2.0800 -4.3300 0.0000 C 0 0 0 0 0 0 1.2700 -4.9200 0.0000 C 0 0 0 0 0 0 0.3400 -4.4800 0.0000 C 0 0 0 0 0 0 0.2600 -3.5100 0.0000 N 0 0 0 0 0 0 1.0800 -2.9200 0.0000 C 0 0 0 0 0 0 2.0100 -3.3700 0.0000 C 0 0 0 0 0 0 1.0000 -1.9500 0.0000 C 0 0 0 0 0 0 0.0700 -1.5500 0.0000 N 0 0 0 0 0 0 -0.0400 -0.5400 0.0000 S 0 0 0 0 0 0 -0.1500 0.5000 0.0000 C 0 0 0 0 0 0 -1.0400 0.9100 0.0000 C 0 0 0 0 0 0 -1.1500 1.8700 0.0000 C 0 0 0 0 0 0 -0.3400 2.5100 0.0000 C 0 0 0 0 0 0 0.5600 2.0600 0.0000 C 0 0 0 0 0 0 0.6700 1.0500 0.0000 C 0 0 0 0 0 0 -0.3700 3.5100 0.0000 N 0 0 0 0 0 0 -1.2600 3.9500 0.0000 C 0 0 0 0 0 0 -2.0800 3.4400 0.0000 C 0 0 0 0 0 0 -1.3000 4.9200 0.0000 O 0 0 0 0 0 0 0.9600 -0.4300 0.0000 O 0 0 0 0 0 0 -1.0400 -0.6500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 20 2 0 9 21 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 17 19 2 0 M END > (527) ST011806 > (527) C14H15N3O3S > (527) 305.357513427734 > (527) > (527) 7 > (527) G > (527) 7 > (527) MyriaScreenII > (527) http://myriascreen.com/ > (527) c1ccnc(CNS(c2ccc(NC(=O)C)cc2)(=O)=O)c1 > (527) N-(4-{[(2-pyridylmethyl)amino]sulfonyl}phenyl)acetamide > (527) 6 > (527) 4 > (527) 2 > (527) -3.43950176239014 > (527) 0.650647282600403 > (527) 3 > (527) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 0.4800 3.0100 0.0000 C 0 0 0 0 0 0 1.3500 3.5000 0.0000 C 0 0 0 0 0 0 2.2200 3.0100 0.0000 C 0 0 0 0 0 0 2.2200 2.0200 0.0000 C 0 0 0 0 0 0 1.3500 1.5000 0.0000 C 0 0 0 0 0 0 0.4800 2.0000 0.0000 C 0 0 0 0 0 0 1.3500 0.5100 0.0000 N 0 0 0 0 0 0 0.4800 0.0000 0.0000 S 0 0 0 0 0 0 -0.4000 -0.5100 0.0000 C 0 0 0 0 0 0 -1.2700 0.0000 0.0000 C 0 0 0 0 0 0 -2.1400 -0.5100 0.0000 C 0 0 0 0 0 0 -2.1400 -1.5000 0.0000 C 0 0 0 0 0 0 -1.2700 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4000 -1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.9800 0.0000 N 0 0 0 0 0 0 -3.0500 -2.9900 0.0000 C 0 0 0 0 0 0 -2.1900 -3.5000 0.0000 C 0 0 0 0 0 0 -3.9200 -3.4600 0.0000 O 0 0 0 0 0 0 0.9700 -0.8700 0.0000 O 0 0 0 0 0 0 -0.0400 0.8700 0.0000 O 0 0 0 0 0 0 3.0800 1.5400 0.0000 N 0 0 0 0 0 0 3.9200 2.0700 0.0000 O 0 0 0 0 0 0 3.0800 0.5500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 21 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 19 2 0 8 20 2 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 18 2 0 21 22 2 0 21 23 1 0 M CHG 2 21 1 23 -1 M END > (528) ST011810 > (528) C14H13N3O5S > (528) 335.340454101563 > (528) > (528) 7 > (528) H > (528) 7 > (528) MyriaScreenII > (528) http://myriascreen.com/ > (528) c1ccc([N+]([O-])=O)c(NS(c2ccc(NC(=O)C)cc2)(=O)=O)c1 > (528) N-(4-{[(2-nitrophenyl)amino]sulfonyl}phenyl)acetamide > (528) 8 > (528) 4 > (528) 0 > (528) -3.83516025543213 > (528) 1.93536353111267 > (528) 5 > (528) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 5.3700 -1.6400 0.0000 C 0 0 0 0 0 0 4.6100 -2.2900 0.0000 C 0 0 0 0 0 0 3.6600 -1.9600 0.0000 C 0 0 0 0 0 0 3.4800 -0.9900 0.0000 C 0 0 0 0 0 0 4.2500 -0.3200 0.0000 C 0 0 0 0 0 0 5.1800 -0.6500 0.0000 C 0 0 0 0 0 0 3.8300 0.6000 0.0000 N 0 0 0 0 0 0 2.8100 0.4800 0.0000 C 0 0 0 0 0 0 2.6400 -0.5000 0.0000 N 0 0 0 0 0 0 1.7400 -0.9300 0.0000 C 0 0 0 0 0 0 0.8700 -0.4000 0.0000 C 0 0 0 0 0 0 0.0000 -0.8800 0.0000 C 0 0 0 0 0 0 -0.8600 -0.3700 0.0000 C 0 0 0 0 0 0 -0.8600 0.6300 0.0000 C 0 0 0 0 0 0 -1.7100 1.1400 0.0000 C 0 0 0 0 0 0 -1.7100 2.1300 0.0000 O 0 0 0 0 0 0 -2.5600 0.6400 0.0000 N 0 0 0 0 0 0 -2.6500 -0.3500 0.0000 C 0 0 0 0 0 0 -3.6700 -0.5200 0.0000 N 0 0 0 0 0 0 -4.1500 0.3400 0.0000 C 0 0 0 0 0 0 -3.4400 1.0600 0.0000 C 0 0 0 0 0 0 -3.7000 2.0300 0.0000 C 0 0 0 0 0 0 -4.6600 2.2900 0.0000 C 0 0 0 0 0 0 -5.3700 1.5900 0.0000 C 0 0 0 0 0 0 -5.1100 0.6300 0.0000 C 0 0 0 0 0 0 0.0000 1.1400 0.0000 C 0 0 0 0 0 0 0.8700 0.6500 0.0000 C 0 0 0 0 0 0 1.7200 -1.9000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 28 2 0 11 12 1 0 11 27 2 0 12 13 2 0 13 14 1 0 14 15 1 0 14 26 2 0 15 16 2 0 15 17 1 0 17 18 1 0 17 21 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 26 27 1 0 M END > (529) ST011894 > (529) C22H14N4O2 > (529) 366.37890625 > (529) > (529) 7 > (529) A > (529) 8 > (529) MyriaScreenII > (529) http://myriascreen.com/ > (529) c1ccc2n(C(c3ccc(C(n4cnc5c4cccc5)=O)cc3)=O)cnc2c1 > (529) benzimidazolyl 4-(benzimidazolylcarbonyl)phenyl ketone > (529) 6 > (529) 4 > (529) 0 > (529) -4.96890687942505 > (529) 3.6293671131134 > (529) 2 > (529) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -5.6100 -1.9200 0.0000 C 0 0 0 0 0 0 -5.6100 -0.9500 0.0000 C 0 0 0 0 0 0 -4.7500 -0.4400 0.0000 C 0 0 0 0 0 0 -3.8700 -0.9400 0.0000 C 0 0 0 0 0 0 -3.0100 -0.4200 0.0000 C 0 0 0 0 0 0 -2.1500 -0.9100 0.0000 O 0 0 0 0 0 0 -3.0300 0.5900 0.0000 N 0 0 0 0 0 0 -2.1800 1.0800 0.0000 C 0 0 0 0 0 0 -2.1500 2.0900 0.0000 C 0 0 0 0 0 0 -1.3000 2.5800 0.0000 C 0 0 0 0 0 0 -0.4400 2.0700 0.0000 C 0 0 0 0 0 0 -0.4400 1.0600 0.0000 C 0 0 0 0 0 0 -1.3200 0.5700 0.0000 C 0 0 0 0 0 0 0.4400 2.5600 0.0000 S 0 0 0 0 0 0 -0.0500 3.4400 0.0000 O 0 0 0 0 0 0 0.9300 1.6800 0.0000 O 0 0 0 0 0 0 1.3200 3.0500 0.0000 N 0 0 0 0 0 0 2.1800 2.5400 0.0000 C 0 0 0 0 0 0 3.0300 3.0300 0.0000 C 0 0 0 0 0 0 3.8900 2.5200 0.0000 C 0 0 0 0 0 0 3.8900 1.5500 0.0000 C 0 0 0 0 0 0 4.7700 1.0600 0.0000 O 0 0 0 0 0 0 5.6100 1.6000 0.0000 C 0 0 0 0 0 0 3.0300 1.0400 0.0000 N 0 0 0 0 0 0 2.1800 1.5300 0.0000 N 0 0 0 0 0 0 -3.8700 -1.9400 0.0000 C 0 0 0 0 0 0 -2.9900 -2.4400 0.0000 C 0 0 0 0 0 0 -2.1400 -1.9200 0.0000 O 0 0 0 0 0 0 -2.9900 -3.4400 0.0000 O 0 0 0 0 0 0 -4.7500 -2.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 30 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 26 2 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 18 19 2 0 18 25 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 1 0 24 25 2 0 26 27 1 0 26 30 1 0 27 28 2 0 27 29 1 0 M END > (530) ST011908 > (530) C19H16N4O6S > (530) 428.425415039063 > (530) > (530) 7 > (530) B > (530) 8 > (530) MyriaScreenII > (530) http://myriascreen.com/ > (530) c1ccc(C(Nc2ccc(S(Nc3nnc(cc3)OC)(=O)=O)cc2)=O)c(C(=O)O)c1 > (530) 2-[N-(4-{[(6-methoxypyridazin-3-yl)amino]sulfonyl}phenyl)carbamoyl]benzoic aci d > (530) 10 > (530) 4 > (530) 4 > (530) -3.92549324035645 > (530) 1.32591438293457 > (530) 6 > (530) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.8500 -0.5700 0.0000 C 0 0 0 0 0 0 -1.7200 -1.0700 0.0000 C 0 0 0 0 0 0 -1.7200 -2.0700 0.0000 C 0 0 0 0 0 0 -2.5700 -2.5700 0.0000 C 0 0 0 0 0 0 -3.4400 -2.0700 0.0000 C 0 0 0 0 0 0 -3.4400 -1.0700 0.0000 C 0 0 0 0 0 0 -2.5700 -0.5700 0.0000 C 0 0 0 0 0 0 -0.8200 -2.5000 0.0000 O 0 0 0 0 0 0 -0.8500 0.4200 0.0000 O 0 0 0 0 0 0 0.0300 -1.0300 0.0000 O 0 0 0 0 0 0 0.8800 -0.5100 0.0000 C 0 0 0 0 0 0 0.8500 0.4800 0.0000 C 0 0 0 0 0 0 1.7000 1.0100 0.0000 C 0 0 0 0 0 0 2.5900 0.5400 0.0000 C 0 0 0 0 0 0 2.6000 -0.4700 0.0000 C 0 0 0 0 0 0 1.7500 -0.9900 0.0000 C 0 0 0 0 0 0 3.4400 1.0800 0.0000 C 0 0 0 0 0 0 3.4300 2.0900 0.0000 C 0 0 0 0 0 0 2.5500 2.5700 0.0000 C 0 0 0 0 0 0 1.6800 2.0300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 1 0 13 20 2 0 14 15 1 0 14 17 2 0 15 16 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (531) ST011994 > (531) C17H12O3 > (531) 264.280487060547 > (531) > (531) 7 > (531) C > (531) 8 > (531) MyriaScreenII > (531) http://myriascreen.com/ > (531) C(c1c(O)cccc1)(Oc1cc2ccccc2cc1)=O > (531) 2-naphthyl 2-hydroxybenzoate > (531) 3 > (531) 4 > (531) 4 > (531) -4.72169876098633 > (531) 5.13718461990356 > (531) 3 > (531) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -4.3100 1.6300 0.0000 C 0 0 0 0 0 0 -4.3100 0.6400 0.0000 C 0 0 0 0 0 0 -3.4500 0.1400 0.0000 C 0 0 0 0 0 0 -2.5800 0.6400 0.0000 C 0 0 0 0 0 0 -1.7100 0.1400 0.0000 C 0 0 0 0 0 0 -0.8300 0.6400 0.0000 O 0 0 0 0 0 0 0.0600 0.1200 0.0000 C 0 0 0 0 0 0 0.9200 0.6200 0.0000 C 0 0 0 0 0 0 1.7700 0.1200 0.0000 C 0 0 0 0 0 0 1.7700 -0.8900 0.0000 C 0 0 0 0 0 0 0.9200 -1.3900 0.0000 C 0 0 0 0 0 0 0.0600 -0.8900 0.0000 C 0 0 0 0 0 0 2.7300 -1.1900 0.0000 N 0 0 0 0 0 0 3.3200 -0.3800 0.0000 C 0 0 0 0 0 0 4.3100 -0.3600 0.0000 C 0 0 0 0 0 0 2.7300 0.4200 0.0000 N 0 0 0 0 0 0 3.0300 -2.1300 0.0000 C 0 0 0 0 0 0 -2.5800 1.6300 0.0000 C 0 0 0 0 0 0 -3.4500 2.1300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 19 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 18 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 16 1 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 13 17 1 0 14 15 1 0 14 16 2 0 18 19 2 0 M END > (532) ST012017 > (532) C16H16N2O > (532) 252.31591796875 > (532) > (532) 7 > (532) D > (532) 8 > (532) MyriaScreenII > (532) http://myriascreen.com/ > (532) c1ccc(COc2cc3nc(n(C)c3cc2)C)cc1 > (532) 1,2-dimethyl-5-(phenylmethoxy)benzimidazole > (532) 3 > (532) 4 > (532) 2 > (532) -4.75742101669312 > (532) 4.92351007461548 > (532) 1 > (532) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -2.2100 2.5200 0.0000 C 0 0 0 0 0 0 -3.0900 2.0100 0.0000 C 0 0 0 0 0 0 -3.0900 1.0000 0.0000 C 0 0 0 0 0 0 -2.2100 0.4900 0.0000 N 0 0 0 0 0 0 -1.3400 1.0000 0.0000 C 0 0 0 0 0 0 -0.4700 0.4900 0.0000 C 0 0 0 0 0 0 0.4000 0.9900 0.0000 C 0 0 0 0 0 0 1.2700 0.4900 0.0000 C 0 0 0 0 0 0 1.2600 -0.5100 0.0000 C 0 0 0 0 0 0 2.1500 -1.0100 0.0000 C 0 0 0 0 0 0 2.9900 -0.5100 0.0000 C 0 0 0 0 0 0 3.0000 0.4900 0.0000 C 0 0 0 0 0 0 2.1300 0.9800 0.0000 C 0 0 0 0 0 0 2.1400 1.9700 0.0000 Cl 0 0 0 0 0 0 2.1600 -1.9900 0.0000 N 0 0 0 0 0 0 3.0900 -2.4200 0.0000 O 0 0 0 0 0 0 1.3600 -2.5200 0.0000 O 0 0 0 0 0 0 -1.3400 2.0100 0.0000 C 0 0 0 0 0 0 -2.2100 -0.5000 0.0000 C 0 0 0 0 0 0 -0.3700 -1.4800 0.0000 I 0 0 0 0 0 0 1 2 2 0 1 18 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 19 1 0 5 6 1 0 5 18 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 17 1 0 M CHG 4 4 1 15 1 17 -1 20 -1 M END > (533) ST012208 > (533) C14H12ClIN2O2 > (533) 402.618743896484 > (533) > (533) 7 > (533) E > (533) 8 > (533) MyriaScreenII > (533) http://myriascreen.com/ > (533) c1cc([n+](C)cc1)/C=C\c1cc([N+]([O-])=O)ccc1Cl.[I-] > (533) 2-[(1E)-2-(2-chloro-5-nitrophenyl)vinyl]-1-methylpyridine, iodide > (533) 4 > (533) 3 > (533) 2 > (533) -4.78269481658936 > (533) 6.32089853286743 > (533) 2 > (533) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 6.1700 0.0600 0.0000 C 0 0 0 0 0 0 5.6600 0.9200 0.0000 C 0 0 0 0 0 0 4.6700 0.9100 0.0000 C 0 0 0 0 0 0 4.1800 0.0600 0.0000 C 0 0 0 0 0 0 3.1800 0.0600 0.0000 C 0 0 0 0 0 0 2.8700 1.0100 0.0000 N 0 0 0 0 0 0 1.8700 1.0100 0.0000 N 0 0 0 0 0 0 1.5500 0.0600 0.0000 C 0 0 0 0 0 0 0.5500 0.0600 0.0000 S 0 0 0 0 0 0 -0.4500 0.0600 0.0000 C 0 0 0 0 0 0 -1.3100 0.5600 0.0000 C 0 0 0 0 0 0 -1.3100 1.5600 0.0000 O 0 0 0 0 0 0 -2.1700 0.0500 0.0000 N 0 0 0 0 0 0 -3.1700 0.0500 0.0000 C 0 0 0 0 0 0 -3.6600 -0.8300 0.0000 C 0 0 0 0 0 0 -4.6600 -0.8500 0.0000 C 0 0 0 0 0 0 -5.1700 0.0000 0.0000 C 0 0 0 0 0 0 -4.6900 0.8800 0.0000 C 0 0 0 0 0 0 -3.6900 0.9100 0.0000 C 0 0 0 0 0 0 -6.1700 0.0100 0.0000 F 0 0 0 0 0 0 -5.3700 -1.5600 0.0000 Cl 0 0 0 0 0 0 2.3700 -0.5300 0.0000 O 0 0 0 0 0 0 4.6800 -0.8100 0.0000 C 0 0 0 0 0 0 5.6700 -0.8000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 24 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 23 2 0 5 6 2 0 5 22 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 22 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 16 21 1 0 17 18 2 0 17 20 1 0 18 19 1 0 23 24 1 0 M END > (534) ST012231 > (534) C16H11ClFN3O2S > (534) 363.799468994141 > (534) > (534) 7 > (534) F > (534) 8 > (534) MyriaScreenII > (534) http://myriascreen.com/ > (534) c1ccc(c2nnc(o2)SCC(Nc2cc(Cl)c(cc2)F)=O)cc1 > (534) N-(3-chloro-4-fluorophenyl)-2-(5-phenyl(1,3,4-oxadiazol-2-ylthio))acetamide > (534) 5 > (534) 4 > (534) 3 > (534) -4.72138166427612 > (534) 4.46327781677246 > (534) 2 > (534) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 1.2800 0.0100 0.0000 C 0 0 0 0 0 0 1.2800 -0.9900 0.0000 S 0 0 0 0 0 0 2.1500 0.5200 0.0000 N 0 0 0 0 0 0 3.0200 0.0100 0.0000 C 0 0 0 0 0 0 3.0200 -0.9900 0.0000 C 0 0 0 0 0 0 3.8800 -1.4900 0.0000 C 0 0 0 0 0 0 4.7500 -0.9900 0.0000 C 0 0 0 0 0 0 4.7300 0.0200 0.0000 C 0 0 0 0 0 0 3.8800 0.5200 0.0000 C 0 0 0 0 0 0 0.4300 0.5200 0.0000 N 0 0 0 0 0 0 -0.4300 0.0100 0.0000 N 0 0 0 0 0 0 -1.3000 0.5200 0.0000 C 0 0 0 0 0 0 -2.1600 0.0100 0.0000 C 0 0 0 0 0 0 -3.0200 0.5200 0.0000 C 0 0 0 0 0 0 -3.9000 0.0100 0.0000 C 0 0 0 0 0 0 -3.9000 -0.9900 0.0000 C 0 0 0 0 0 0 -3.0200 -1.4900 0.0000 C 0 0 0 0 0 0 -2.1600 -0.9900 0.0000 C 0 0 0 0 0 0 -4.7500 0.5200 0.0000 Br 0 0 0 0 0 0 -1.3000 1.4900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 20 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 M END > (535) ST012248 > (535) C14H12BrN3OS > (535) 350.238891601563 > (535) > (535) 7 > (535) G > (535) 8 > (535) MyriaScreenII > (535) http://myriascreen.com/ > (535) C(NNC(c1cc(Br)ccc1)=O)(Nc1ccccc1)=S > (535) (3-bromophenyl)-N-{[(phenylamino)thioxomethyl]amino}carboxamide > (535) 4 > (535) 4 > (535) 2 > (535) -3.7826874256134 > (535) 2.34158492088318 > (535) 1 > (535) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -3.4600 1.7500 0.0000 C 0 0 0 0 0 0 -4.3400 1.2500 0.0000 C 0 0 0 0 0 0 -4.3200 0.2400 0.0000 C 0 0 0 0 0 0 -3.4500 -0.2300 0.0000 C 0 0 0 0 0 0 -2.5900 0.2600 0.0000 C 0 0 0 0 0 0 -2.5900 1.2500 0.0000 C 0 0 0 0 0 0 -1.7100 -0.2300 0.0000 O 0 0 0 0 0 0 -0.8500 -0.7400 0.0000 C 0 0 0 0 0 0 0.0200 -0.2300 0.0000 C 0 0 0 0 0 0 0.0200 0.7600 0.0000 O 0 0 0 0 0 0 0.8800 -0.7400 0.0000 N 0 0 0 0 0 0 1.7400 -0.2300 0.0000 N 0 0 0 0 0 0 2.6000 -0.7400 0.0000 C 0 0 0 0 0 0 3.4700 -0.2300 0.0000 N 0 0 0 0 0 0 4.3400 -0.7400 0.0000 C 0 0 0 0 0 0 2.6000 -1.7300 0.0000 S 0 0 0 0 0 0 -3.4500 -1.2500 0.0000 N 0 0 0 0 0 0 -2.5800 -1.7500 0.0000 O 0 0 0 0 0 0 -4.3100 -1.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 2 0 14 15 1 0 17 18 2 0 17 19 1 0 M CHG 2 17 1 19 -1 M END > (536) ST012250 > (536) C10H12N4O4S > (536) 284.295837402344 > (536) > (536) 7 > (536) H > (536) 8 > (536) MyriaScreenII > (536) http://myriascreen.com/ > (536) c1ccc([N+]([O-])=O)c(OCC(NNC(=S)NC)=O)c1 > (536) N-{[(methylamino)thioxomethyl]amino}-2-(2-nitrophenoxy)acetamide > (536) 8 > (536) 4 > (536) 4 > (536) -2.75821781158447 > (536) -0.269122898578644 > (536) 4 > (536) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8600 -2.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -2.2500 0.0000 N 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 O 0 0 0 0 0 0 0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -2.2500 0.0000 O 0 0 0 0 0 0 1.7400 -0.7500 0.0000 O 0 0 0 0 0 0 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 -0.8600 0.7500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 -0.0100 2.2500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 5 2 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (537) ST012308 > (537) C11H12ClNO3 > (537) 241.673919677734 > (537) > (537) 7 > (537) A > (537) 9 > (537) MyriaScreenII > (537) http://myriascreen.com/ > (537) C(CC(CC(=O)O)c1ccc(cc1)Cl)(=O)N > (537) 4-carbamoyl-3-(4-chlorophenyl)butanoic acid > (537) 4 > (537) 4 > (537) 5 > (537) -3.13553881645203 > (537) 1.50199222564697 > (537) 3 > (537) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 2.1600 1.5100 0.0000 C 0 0 0 0 0 0 3.0300 1.0100 0.0000 C 0 0 0 0 0 0 3.8900 1.5100 0.0000 C 0 0 0 0 0 0 3.8900 2.5200 0.0000 C 0 0 0 0 0 0 3.0100 3.0100 0.0000 C 0 0 0 0 0 0 2.1600 2.5000 0.0000 C 0 0 0 0 0 0 3.0000 4.0100 0.0000 F 0 0 0 0 0 0 4.7500 3.0200 0.0000 F 0 0 0 0 0 0 3.0300 0.0100 0.0000 Cl 0 0 0 0 0 0 0.4300 1.5000 0.0000 O 0 0 0 0 0 0 1.3000 0.0100 0.0000 N 0 0 0 0 0 0 0.4400 -0.5000 0.0000 C 0 0 0 0 0 0 0.4400 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4200 -2.0000 0.0000 C 0 0 0 0 0 0 -1.2900 -1.5000 0.0000 C 0 0 0 0 0 0 -1.2900 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -2.1500 -2.0000 0.0000 O 0 0 0 0 0 0 -2.1500 -3.0000 0.0000 C 0 0 0 0 0 0 1.3100 -2.0000 0.0000 C 0 0 0 0 0 0 2.1800 -1.4900 0.0000 C 0 0 0 0 0 0 2.1700 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 10 1 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 2 0 6 8 1 0 12 13 1 0 12 23 1 0 13 14 1 0 13 18 2 0 14 15 2 0 14 21 1 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 19 20 1 0 21 22 1 0 22 23 1 0 M END > (538) ST012310 > (538) C17H14ClF2NO2 > (538) 337.753204345703 > (538) > (538) 7 > (538) B > (538) 9 > (538) MyriaScreenII > (538) http://myriascreen.com/ > (538) C(c1c(cc(c(c1)F)F)Cl)(N1c2c(cc(cc2)OC)CCC1)=O > (538) 2-chloro-4,5-difluorophenyl 6-methoxy(1,2,3,4-tetrahydroquinolyl) ketone > (538) 3 > (538) 4 > (538) 2 > (538) -4.7544641494751 > (538) 4.56789302825928 > (538) 2 > (538) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.4000 -1.4500 0.0000 C 0 0 0 0 0 0 1.2100 -0.9800 0.0000 C 0 0 0 0 0 0 1.2100 -0.0600 0.0000 C 0 0 0 0 0 0 -0.4000 -0.0600 0.0000 C 0 0 0 0 0 0 -0.4000 -0.9800 0.0000 C 0 0 0 0 0 0 -1.2000 -1.4500 0.0000 C 0 0 0 0 0 0 -1.1200 0.6600 0.0000 C 0 0 0 0 0 0 -0.8500 1.6500 0.0000 C 0 0 0 0 0 0 -1.5700 2.3700 0.0000 C 0 0 0 0 0 0 -2.5600 2.1100 0.0000 C 0 0 0 0 0 0 -2.8200 1.1200 0.0000 C 0 0 0 0 0 0 -2.1000 0.4000 0.0000 C 0 0 0 0 0 0 2.0200 -1.4500 0.0000 C 0 0 0 0 0 0 2.0200 -2.3700 0.0000 O 0 0 0 0 0 0 2.8200 -0.9800 0.0000 O 0 0 0 0 0 0 -0.0600 -2.2400 0.0000 C 0 0 0 0 0 0 0.8600 -2.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 1 17 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 13 15 2 0 M END > (539) ST012317 > (539) C15H20O2 > (539) 232.322601318359 > (539) > (539) 7 > (539) C > (539) 9 > (539) MyriaScreenII > (539) http://myriascreen.com/ > (539) C1(C(CC(C1C)c1ccccc1)C(=O)O)(C)C > (539) 2,2,3-trimethyl-4-phenylcyclopentanecarboxylic acid > (539) 2 > (539) 4 > (539) 2 > (539) -4.47250747680664 > (539) 4.99601745605469 > (539) 2 > (539) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 1.0100 0.0000 C 0 0 0 0 0 0 1.7200 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 -0.4900 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 Cl 0 0 0 0 0 0 -1.7300 -0.5100 0.0000 N 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 O 0 0 0 0 0 0 -1.7300 0.4900 0.0000 O 0 0 0 0 0 0 2.6000 -0.9900 0.0000 O 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 2.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 1 0 2 3 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 15 2 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 11 1 0 9 10 2 0 12 13 2 0 12 14 1 0 16 17 1 0 17 18 1 0 M CHG 2 12 1 14 -1 M END > (540) ST012354 > (540) C11H11ClN2O4 > (540) 270.672119140625 > (540) > (540) 7 > (540) D > (540) 9 > (540) MyriaScreenII > (540) http://myriascreen.com/ > (540) C1OCCN(C(c2cc([N+]([O-])=O)c(cc2)Cl)=O)C1 > (540) 4-chloro-3-nitrophenyl morpholin-4-yl ketone > (540) 6 > (540) 4 > (540) 1 > (540) -3.48023390769959 > (540) 1.36514556407928 > (540) 4 > (540) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -4.7600 -1.2400 0.0000 C 0 0 0 0 0 0 -3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2600 0.0000 N 0 0 0 0 0 0 -3.0400 -2.2500 0.0000 C 0 0 0 0 0 0 -3.9200 -2.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7600 0.0000 S 0 0 0 0 0 0 -1.3000 -0.2600 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7600 0.0000 C 0 0 0 0 0 0 0.4400 -0.2600 0.0000 C 0 0 0 0 0 0 0.4400 0.7400 0.0000 C 0 0 0 0 0 0 1.3000 1.2400 0.0000 C 0 0 0 0 0 0 2.1700 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 N 0 0 0 0 0 0 3.9000 1.7500 0.0000 C 0 0 0 0 0 0 3.8900 2.7500 0.0000 C 0 0 0 0 0 0 4.7600 1.2500 0.0000 O 0 0 0 0 0 0 -0.4300 1.2400 0.0000 C 0 0 0 0 0 0 -1.3000 0.7400 0.0000 C 0 0 0 0 0 0 -1.6700 -1.6300 0.0000 O 0 0 0 0 0 0 -2.6600 0.1000 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 1 0 6 19 2 0 6 20 2 0 7 8 1 0 7 18 2 0 8 9 2 0 9 10 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 17 18 1 0 M END > (541) ST012386 > (541) C14H22N2O3S > (541) 298.406372070313 > (541) > (541) 7 > (541) E > (541) 9 > (541) MyriaScreenII > (541) http://myriascreen.com/ > (541) CCN(S(c1ccc(CCNC(=O)C)cc1)(=O)=O)CC > (541) N-(2-{4-[(diethylamino)sulfonyl]phenyl}ethyl)acetamide > (541) 5 > (541) 4 > (541) 4 > (541) -3.99818158149719 > (541) 2.24691915512085 > (541) 3 > (541) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 0.4500 -0.3300 0.0000 C 0 0 0 0 0 0 -0.2900 -0.7700 0.0000 C 0 0 0 0 0 0 -1.0400 -0.3400 0.0000 C 0 0 0 0 0 0 -1.7800 -0.7700 0.0000 C 0 0 0 0 0 0 -1.7800 -1.6400 0.0000 C 0 0 0 0 0 0 -1.0400 -2.0700 0.0000 C 0 0 0 0 0 0 -0.2900 -1.6400 0.0000 C 0 0 0 0 0 0 -2.5300 -2.0700 0.0000 O 0 0 0 0 0 0 -2.5300 -2.9300 0.0000 C 0 0 0 0 0 0 -2.5300 -0.3400 0.0000 O 0 0 0 0 0 0 -3.2800 -0.7700 0.0000 C 0 0 0 0 0 0 1.2100 -0.7600 0.0000 O 0 0 0 0 0 0 0.4700 0.9900 0.0000 N 0 0 0 0 0 0 1.4900 1.9400 0.0000 C 0 0 0 0 0 0 2.4600 0.9500 0.0000 C 0 0 0 0 0 0 3.2800 1.3300 0.0000 O 0 0 0 0 0 0 0.5500 2.9000 0.0000 C 0 0 0 0 0 0 -0.4400 2.5000 0.0000 O 0 0 0 0 0 0 2.4600 2.9300 0.0000 C 0 0 0 0 0 0 3.2800 2.7900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 10 11 1 0 13 14 1 0 14 15 1 0 14 17 1 0 14 19 1 0 15 16 1 0 17 18 1 0 19 20 1 0 M END > (542) ST012407 > (542) C13H19NO6 > (542) 285.296997070313 > (542) > (542) 7 > (542) F > (542) 9 > (542) MyriaScreenII > (542) http://myriascreen.com/ > (542) C(NC(CO)(CO)CO)(c1cc(OC)c(cc1)OC)=O > (542) N-[1,1-bis(hydroxymethyl)-2-hydroxyethyl](3,4-dimethoxyphenyl)carboxamide > (542) 7 > (542) 4 > (542) 9 > (542) -2.51675510406494 > (542) -1.34106600284576 > (542) 6 > (542) 4 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.2600 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -2.1600 0.2600 0.0000 C 0 0 0 0 0 0 -2.1600 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2400 0.0000 S 0 0 0 0 0 0 -3.0300 -2.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 O 0 0 0 0 0 0 -2.1700 2.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 0.2600 0.0000 O 0 0 0 0 0 0 2.1600 0.7600 0.0000 C 0 0 0 0 0 0 3.0300 0.2700 0.0000 C 0 0 0 0 0 0 0.4300 1.7600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 9 10 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 1 0 M END > (543) ST012410 > (543) C11H14O3S > (543) 226.296356201172 > (543) > (543) 7 > (543) G > (543) 9 > (543) MyriaScreenII > (543) http://myriascreen.com/ > (543) c1(c(cc(cc1)SC)OC)C(=O)OCC > (543) ethyl 2-methoxy-4-methylthiobenzoate > (543) 3 > (543) 4 > (543) 5 > (543) -4.02835750579834 > (543) 3.5303111076355 > (543) 3 > (543) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -3.8900 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -0.7500 0.0000 O 0 0 0 0 0 0 -1.2900 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7600 0.0000 C 0 0 0 0 0 0 -0.4300 0.2400 0.0000 C 0 0 0 0 0 0 0.4300 0.7400 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7600 0.0000 C 0 0 0 0 0 0 0.4300 -1.2600 0.0000 C 0 0 0 0 0 0 2.1600 0.7500 0.0000 S 0 0 0 0 0 0 1.6600 1.6200 0.0000 O 0 0 0 0 0 0 2.6600 -0.1200 0.0000 O 0 0 0 0 0 0 3.0200 1.2500 0.0000 N 0 0 0 0 0 0 3.0100 2.2500 0.0000 C 0 0 0 0 0 0 3.8900 0.7700 0.0000 C 0 0 0 0 0 0 -1.2900 -2.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 17 2 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 14 16 1 0 M END > (544) ST012415 > (544) C11H15NO4S > (544) 257.310424804688 > (544) > (544) 7 > (544) H > (544) 9 > (544) MyriaScreenII > (544) http://myriascreen.com/ > (544) CCOC(c1ccc(S(N(C)C)(=O)=O)cc1)=O > (544) ethyl 4-[(dimethylamino)sulfonyl]benzoate > (544) 5 > (544) 4 > (544) 2 > (544) -3.67686676979065 > (544) 1.86458885669708 > (544) 4 > (544) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 2.2500 0.0000 N 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 0.7500 0.0000 S 0 0 0 0 0 0 0.8600 2.2500 0.0000 N 0 0 0 0 0 0 0.0000 1.7500 0.0000 N 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7200 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2600 0.0000 C 0 0 0 0 0 0 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 O 0 0 0 0 0 0 -3.4600 -2.2500 0.0000 C 0 0 0 0 0 0 0.8600 0.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 4 2 0 1 5 1 0 2 3 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 M END > (545) ST012422 > (545) C10H13N3O2S > (545) 239.298233032227 > (545) > (545) 7 > (545) A > (545) 10 > (545) MyriaScreenII > (545) http://myriascreen.com/ > (545) C(NNC(c1ccc(OC)cc1)=O)(=S)NC > (545) (4-methoxyphenyl)-N-{[(methylamino)thioxomethyl]amino}carboxamide > (545) 5 > (545) 4 > (545) 1 > (545) -2.75761914253235 > (545) 5.01258336007595E-02 > (545) 2 > (545) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.4400 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -1.2900 -1.2500 0.0000 C 0 0 0 0 0 0 -1.2900 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 0.4400 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -3.7500 0.0000 Cl 0 0 0 0 0 0 -0.4300 0.2600 0.0000 N 0 0 0 0 0 0 -1.2900 0.7500 0.0000 C 0 0 0 0 0 0 -1.2900 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 3.2500 0.0000 C 0 0 0 0 0 0 -1.3000 3.7500 0.0000 C 0 0 0 0 0 0 -2.1700 3.2400 0.0000 C 0 0 0 0 0 0 -2.1600 2.2400 0.0000 C 0 0 0 0 0 0 -2.1600 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7400 0.0000 N 0 0 0 0 0 0 1.3000 0.2600 0.0000 O 0 0 0 0 0 0 2.1700 -1.2400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 8 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 8 9 1 0 9 10 1 0 9 16 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 2 0 17 19 1 0 M CHG 2 17 1 19 -1 M END > (546) ST012438 > (546) C14H13ClN2O2 > (546) 276.722198486328 > (546) > (546) 7 > (546) B > (546) 10 > (546) MyriaScreenII > (546) http://myriascreen.com/ > (546) c1([N+]([O-])=O)c(NC(c2ccccc2)C)ccc(c1)Cl > (546) (4-chloro-2-nitrophenyl)(phenylethyl)amine > (546) 4 > (546) 4 > (546) 1 > (546) -4.47070646286011 > (546) 4.56168699264526 > (546) 2 > (546) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.0000 1.7600 0.0000 C 0 0 0 0 0 0 0.0000 2.7600 0.0000 S 0 0 0 0 0 0 -0.8600 1.2600 0.0000 N 0 0 0 0 0 0 -1.7200 1.7500 0.0000 C 0 0 0 0 0 0 -1.7200 2.7600 0.0000 C 0 0 0 0 0 0 -2.5900 3.2600 0.0000 C 0 0 0 0 0 0 -3.4600 2.7600 0.0000 C 0 0 0 0 0 0 -3.4600 1.7600 0.0000 C 0 0 0 0 0 0 -2.5900 1.2600 0.0000 C 0 0 0 0 0 0 0.8700 1.2600 0.0000 N 0 0 0 0 0 0 1.7400 1.7600 0.0000 N 0 0 0 0 0 0 2.6000 1.2600 0.0000 C 0 0 0 0 0 0 2.6000 0.2600 0.0000 C 0 0 0 0 0 0 1.7400 -0.2400 0.0000 S 0 0 0 0 0 0 1.7500 -1.2500 0.0000 C 0 0 0 0 0 0 0.8800 -1.7600 0.0000 C 0 0 0 0 0 0 0.0100 -1.2600 0.0000 C 0 0 0 0 0 0 -0.8500 -1.7600 0.0000 C 0 0 0 0 0 0 -0.8500 -2.7600 0.0000 C 0 0 0 0 0 0 0.0100 -3.2600 0.0000 C 0 0 0 0 0 0 0.8800 -2.7600 0.0000 C 0 0 0 0 0 0 3.4600 1.7600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 22 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (547) ST012480 > (547) C16H17N3OS2 > (547) 331.462585449219 > (547) > (547) 7 > (547) C > (547) 10 > (547) MyriaScreenII > (547) http://myriascreen.com/ > (547) C(NNC(=O)CSCc1ccccc1)(Nc1ccccc1)=S > (547) N-{[(phenylamino)thioxomethyl]amino}-2-(phenylmethylthio)acetamide > (547) 4 > (547) 4 > (547) 4 > (547) -3.92467212677002 > (547) 2.17207264900208 > (547) 1 > (547) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -2.1700 1.2400 0.0000 C 0 0 0 0 0 0 -1.3100 1.7500 0.0000 C 0 0 0 0 0 0 -0.4500 1.2400 0.0000 S 0 0 0 0 0 0 -0.4500 0.2400 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2600 0.0000 O 0 0 0 0 0 0 1.3000 0.2400 0.0000 N 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2400 0.0000 C 0 0 0 0 0 0 3.8900 -0.2500 0.0000 C 0 0 0 0 0 0 3.8900 -1.2600 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2600 0.0000 C 0 0 0 0 0 0 -3.0300 1.7500 0.0000 N 0 0 0 0 0 0 -3.8900 1.2400 0.0000 N 0 0 0 0 0 0 -2.1700 0.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 16 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 M END > (548) ST012504 > (548) C10H13N3O2S > (548) 239.298233032227 > (548) > (548) 7 > (548) D > (548) 10 > (548) MyriaScreenII > (548) http://myriascreen.com/ > (548) C(=O)(NN)CSCC(Nc1ccccc1)=O > (548) 2-(???methylthio)-N-phenylacetamide > (548) 5 > (548) 4 > (548) 4 > (548) -2.9393413066864 > (548) 0.771193504333496 > (548) 2 > (548) 4 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 -0.8700 -0.0100 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0200 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5100 0.0000 C 0 0 0 0 0 0 -2.6100 -1.0200 0.0000 C 0 0 0 0 0 0 -2.6100 -0.0100 0.0000 C 0 0 0 0 0 0 -1.7300 0.4800 0.0000 C 0 0 0 0 0 0 -3.4600 -1.5100 0.0000 O 0 0 0 0 0 0 -3.4600 -2.5100 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.5900 1.0000 0.0000 C 0 0 0 0 0 0 2.5900 2.0100 0.0000 C 0 0 0 0 0 0 1.7200 2.5000 0.0000 C 0 0 0 0 0 0 0.8500 1.9900 0.0000 C 0 0 0 0 0 0 3.4600 2.5100 0.0000 O 0 0 0 0 0 0 0.5000 -0.3600 0.0000 C 0 0 0 0 0 0 -0.5000 1.3500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 17 1 0 1 18 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (549) ST012526 > (549) C16H18O2 > (549) 242.317718505859 > (549) > (549) 7 > (549) E > (549) 10 > (549) MyriaScreenII > (549) http://myriascreen.com/ > (549) C(c1ccc(cc1)OC)(c1ccc(cc1)O)(C)C > (549) 4-[1-(4-methoxyphenyl)-isopropyl]phenol > (549) 2 > (549) 4 > (549) 1 > (549) -4.57916259765625 > (549) 5.11210489273071 > (549) 2 > (549) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 0.8600 -0.0200 0.0000 C 0 0 0 0 0 0 0.8600 -1.0100 0.0000 S 0 0 0 0 0 0 1.7300 0.5000 0.0000 N 0 0 0 0 0 0 2.5900 -0.0200 0.0000 C 0 0 0 0 0 0 3.4500 0.5000 0.0000 C 0 0 0 0 0 0 4.3100 0.0000 0.0000 C 0 0 0 0 0 0 4.3200 -1.0100 0.0000 C 0 0 0 0 0 0 3.4500 -1.4900 0.0000 C 0 0 0 0 0 0 2.5900 -1.0100 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 N 0 0 0 0 0 0 -0.8600 -0.0200 0.0000 N 0 0 0 0 0 0 -1.7200 0.5000 0.0000 C 0 0 0 0 0 0 -2.5900 -0.0200 0.0000 C 0 0 0 0 0 0 -3.4500 0.4800 0.0000 O 0 0 0 0 0 0 -4.3200 -0.0200 0.0000 C 0 0 0 0 0 0 -1.7200 1.4900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 10 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 1 0 M END > (550) ST012527 > (550) C10H13N3O2S > (550) 239.298233032227 > (550) > (550) 7 > (550) F > (550) 10 > (550) MyriaScreenII > (550) http://myriascreen.com/ > (550) C(NNC(=O)COC)(Nc1ccccc1)=S > (550) 2-methoxy-N-{[(phenylamino)thioxomethyl]amino}acetamide > (550) 5 > (550) 4 > (550) 3 > (550) -2.6004683971405 > (550) -0.552893936634064 > (550) 2 > (550) 3 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.2200 0.0000 C 0 0 0 0 0 0 -2.1600 -0.2600 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2700 0.0000 C 0 0 0 0 0 0 -3.0200 -1.7700 0.0000 C 0 0 0 0 0 0 -1.3000 1.2200 0.0000 O 0 0 0 0 0 0 -0.4300 -0.2600 0.0000 N 0 0 0 0 0 0 0.4300 0.2400 0.0000 C 0 0 0 0 0 0 1.3100 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 2.1600 1.2600 0.0000 C 0 0 0 0 0 0 1.2700 1.7400 0.0000 C 0 0 0 0 0 0 0.4200 1.2400 0.0000 C 0 0 0 0 0 0 3.0200 1.7700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 6 1 0 2 3 1 0 3 4 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 M END > (551) ST012623 > (551) C10H14N2O > (551) 178.234039306641 > (551) > (551) 7 > (551) G > (551) 10 > (551) MyriaScreenII > (551) http://myriascreen.com/ > (551) C(Nc1ccc(N)cc1)(=O)CCC > (551) N-(4-aminophenyl)butanamide > (551) 3 > (551) 4 > (551) 2 > (551) -3.08817672729492 > (551) 1.45688152313232 > (551) 1 > (551) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.2000 1.0400 0.0000 C 0 0 0 0 0 0 -0.8600 0.2800 0.0000 C 0 0 0 0 0 0 -0.5300 -0.6600 0.0000 C 0 0 0 0 0 0 -1.1900 -1.4200 0.0000 C 0 0 0 0 0 0 -2.1500 -1.2400 0.0000 C 0 0 0 0 0 0 -2.5000 -0.2900 0.0000 C 0 0 0 0 0 0 -1.8300 0.4600 0.0000 C 0 0 0 0 0 0 -2.8000 -2.0000 0.0000 O 0 0 0 0 0 0 -3.8000 -1.8200 0.0000 C 0 0 0 0 0 0 -0.5300 2.0000 0.0000 O 0 0 0 0 0 0 0.7900 1.0400 0.0000 N 0 0 0 0 0 0 1.7900 1.0400 0.0000 C 0 0 0 0 0 0 2.3000 1.9000 0.0000 C 0 0 0 0 0 0 3.3100 1.9000 0.0000 C 0 0 0 0 0 0 3.8000 1.0400 0.0000 C 0 0 0 0 0 0 3.3100 0.1900 0.0000 C 0 0 0 0 0 0 2.3000 0.1900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (552) ST012671 > (552) C14H19NO2 > (552) 233.310394287109 > (552) > (552) 7 > (552) H > (552) 10 > (552) MyriaScreenII > (552) http://myriascreen.com/ > (552) C(NC1CCCCC1)(c1ccc(cc1)OC)=O > (552) N-cyclohexyl(4-methoxyphenyl)carboxamide > (552) 3 > (552) 4 > (552) 1 > (552) -4.16278409957886 > (552) 3.85269832611084 > (552) 2 > (552) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 21 0 0 0 0 0 0 0 0999 V2000 3.5500 1.1800 0.0000 C 0 0 0 0 0 0 2.5500 1.0800 0.0000 C 0 0 0 0 0 0 2.1300 0.1800 0.0000 C 0 0 0 0 0 0 1.1400 0.1000 0.0000 C 0 0 0 0 0 0 0.7200 -0.8100 0.0000 N 0 0 0 0 0 0 -0.2700 -0.8100 0.0000 C 0 0 0 0 0 0 -1.1200 -0.2300 0.0000 C 0 0 0 0 0 0 -1.0400 0.7600 0.0000 C 0 0 0 0 0 0 -1.8800 1.3200 0.0000 C 0 0 0 0 0 0 -2.7800 0.8500 0.0000 C 0 0 0 0 0 0 -2.8400 -0.1100 0.0000 C 0 0 0 0 0 0 -2.0000 -0.6800 0.0000 C 0 0 0 0 0 0 -3.6200 1.4000 0.0000 Cl 0 0 0 0 0 0 -1.8300 2.3000 0.0000 N 0 0 0 0 0 0 -2.6400 2.8900 0.0000 O 0 0 0 0 0 0 -0.9400 2.7700 0.0000 O 0 0 0 0 0 0 -0.3300 -1.8100 0.0000 O 0 0 0 0 0 0 1.3000 -1.6300 0.0000 C 0 0 0 0 0 0 2.2900 -1.7800 0.0000 C 0 0 0 0 0 0 2.6400 -2.7200 0.0000 C 0 0 0 0 0 0 3.6200 -2.8900 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 18 1 0 6 7 1 0 6 17 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 16 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M CHG 2 14 1 16 -1 M END > (553) ST012703 > (553) C15H21ClN2O3 > (553) 312.796112060547 > (553) > (553) 7 > (553) A > (553) 11 > (553) MyriaScreenII > (553) http://myriascreen.com/ > (553) CCCCN(C(c1cc([N+]([O-])=O)c(cc1)Cl)=O)CCCC > (553) N,N-dibutyl(4-chloro-3-nitrophenyl)carboxamide > (553) 5 > (553) 4 > (553) 7 > (553) -4.81029224395752 > (553) 4.77336740493774 > (553) 3 > (553) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 0.9400 -1.8400 0.0000 C 0 0 0 0 0 0 1.8000 -2.3100 0.0000 C 0 0 0 0 0 0 2.6600 -2.8100 0.0000 N 0 0 0 0 0 0 0.8500 -0.8900 0.0000 N 0 0 0 0 0 0 -0.1500 -0.8900 0.0000 C 0 0 0 0 0 0 -1.0000 -0.3100 0.0000 C 0 0 0 0 0 0 -0.9200 0.6800 0.0000 C 0 0 0 0 0 0 -1.7500 1.2400 0.0000 C 0 0 0 0 0 0 -2.6600 0.7700 0.0000 C 0 0 0 0 0 0 -2.7200 -0.1900 0.0000 C 0 0 0 0 0 0 -1.8800 -0.7600 0.0000 C 0 0 0 0 0 0 -3.5000 1.3200 0.0000 Cl 0 0 0 0 0 0 -1.7000 2.2300 0.0000 N 0 0 0 0 0 0 -2.5200 2.8100 0.0000 O 0 0 0 0 0 0 -0.8100 2.7000 0.0000 O 0 0 0 0 0 0 -0.2100 -1.8900 0.0000 O 0 0 0 0 0 0 1.8100 -0.3600 0.0000 C 0 0 0 0 0 0 2.6600 -0.8500 0.0000 C 0 0 0 0 0 0 3.5000 -1.3500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 3 3 0 4 5 1 0 4 17 1 0 5 6 1 0 5 16 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 2 0 13 15 1 0 17 18 1 0 18 19 3 0 M CHG 2 13 1 15 -1 M END > (554) ST012705 > (554) C11H7ClN4O3 > (554) 278.654449462891 > (554) > (554) 7 > (554) B > (554) 11 > (554) MyriaScreenII > (554) http://myriascreen.com/ > (554) C(C#N)N(C(c1cc([N+]([O-])=O)c(cc1)Cl)=O)CC#N > (554) (4-chloro-3-nitrophenyl)-N,N-bis(cyanomethyl)carboxamide > (554) 7 > (554) 4 > (554) 3 > (554) -2.97941493988037 > (554) -0.351057708263397 > (554) 3 > (554) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.0500 -1.2700 0.0000 C 0 0 0 0 0 0 -0.8300 -0.7700 0.0000 C 0 0 0 0 0 0 -1.6700 -1.2700 0.0000 C 0 0 0 0 0 0 -1.6700 -2.2400 0.0000 C 0 0 0 0 0 0 -2.5100 -2.7300 0.0000 C 0 0 0 0 0 0 -3.3700 -2.2400 0.0000 C 0 0 0 0 0 0 -3.3700 -1.2700 0.0000 C 0 0 0 0 0 0 -2.5100 -0.7700 0.0000 C 0 0 0 0 0 0 -2.5100 0.2200 0.0000 O 0 0 0 0 0 0 -0.8300 -2.7300 0.0000 N 0 0 0 0 0 0 0.0500 -2.2400 0.0000 C 0 0 0 0 0 0 0.9000 -2.7300 0.0000 C 0 0 0 0 0 0 -0.8300 0.7900 0.0000 C 0 0 0 0 0 0 -1.6700 1.2700 0.0000 C 0 0 0 0 0 0 -1.6700 2.2500 0.0000 C 0 0 0 0 0 0 -0.8300 2.7300 0.0000 C 0 0 0 0 0 0 0.0500 2.2500 0.0000 C 0 0 0 0 0 0 0.0500 1.2700 0.0000 C 0 0 0 0 0 0 -2.4600 2.7100 0.0000 I 0 0 0 0 0 0 0.9000 -0.7700 0.0000 C 0 0 0 0 0 0 1.7400 -1.2700 0.0000 O 0 0 0 0 0 0 2.5800 -0.7700 0.0000 C 0 0 0 0 0 0 3.3700 -1.2100 0.0000 C 0 0 0 0 0 0 0.9000 0.2200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 20 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 1 0 M END > (555) ST013092 > (555) C19H20INO3 > (555) 437.277221679688 > (555) > (555) 7 > (555) C > (555) 11 > (555) MyriaScreenII > (555) http://myriascreen.com/ > (555) C=1(C(C=2C(=O)CCCC2NC1C)c1cc(I)ccc1)C(=O)OCC > (555) ethyl 4-(3-iodophenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxyl ate > (555) 4 > (555) 4 > (555) 4 > (555) -5.25534820556641 > (555) 5.49548768997192 > (555) 3 > (555) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -0.2200 -1.1900 0.0000 C 0 0 0 0 0 0 -1.1100 -0.6900 0.0000 C 0 0 0 0 0 0 -1.9600 -1.1900 0.0000 C 0 0 0 0 0 0 -1.9600 -2.1700 0.0000 C 0 0 0 0 0 0 -2.8100 -2.6700 0.0000 C 0 0 0 0 0 0 -3.6900 -2.1700 0.0000 C 0 0 0 0 0 0 -3.6900 -1.1900 0.0000 C 0 0 0 0 0 0 -2.8100 -0.6900 0.0000 C 0 0 0 0 0 0 -2.8100 0.3100 0.0000 O 0 0 0 0 0 0 -4.6600 -2.1700 0.0000 C 0 0 0 0 0 0 -4.3600 -2.8600 0.0000 C 0 0 0 0 0 0 -1.1100 -2.6700 0.0000 N 0 0 0 0 0 0 -0.2200 -2.1700 0.0000 C 0 0 0 0 0 0 0.6400 -2.6700 0.0000 C 0 0 0 0 0 0 -1.1100 0.8900 0.0000 C 0 0 0 0 0 0 -0.2200 1.3800 0.0000 C 0 0 0 0 0 0 -0.2200 2.3700 0.0000 C 0 0 0 0 0 0 -1.1100 2.8600 0.0000 C 0 0 0 0 0 0 -1.9700 2.3700 0.0000 C 0 0 0 0 0 0 -1.9700 1.3800 0.0000 C 0 0 0 0 0 0 0.5600 0.9300 0.0000 Cl 0 0 0 0 0 0 0.6400 -0.6900 0.0000 C 0 0 0 0 0 0 0.6100 0.3100 0.0000 O 0 0 0 0 0 0 1.3800 0.7900 0.0000 C 0 0 0 0 0 0 1.3500 1.7100 0.0000 C 0 0 0 0 0 0 2.1300 2.1900 0.0000 C 0 0 0 0 0 0 2.1000 3.1000 0.0000 C 0 0 0 0 0 0 1.5100 -1.1700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 22 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 10 1 0 6 11 1 0 7 8 1 0 8 9 2 0 12 13 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 21 1 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 1 0 22 28 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (556) ST013099 > (556) C23H28ClNO3 > (556) 401.932952880859 > (556) > (556) 7 > (556) D > (556) 11 > (556) MyriaScreenII > (556) http://myriascreen.com/ > (556) C=1(C(C=2C(CC(CC2NC1C)(C)C)=O)c1c(Cl)cccc1)C(=O)OCCCC > (556) butyl 4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3 -carboxylate > (556) 4 > (556) 3 > (556) 6 > (556) -5.84266185760498 > (556) 6.7931489944458 > (556) 3 > (556) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -0.4400 -1.4400 0.0000 C 0 0 0 0 0 0 -1.3300 -0.9300 0.0000 C 0 0 0 0 0 0 -1.3300 0.1000 0.0000 C 0 0 0 0 0 0 -2.2200 0.6100 0.0000 C 0 0 0 0 0 0 -2.2200 1.6500 0.0000 C 0 0 0 0 0 0 -1.3300 2.1500 0.0000 C 0 0 0 0 0 0 -0.4400 1.6500 0.0000 C 0 0 0 0 0 0 -0.4400 0.6100 0.0000 C 0 0 0 0 0 0 -3.0000 2.1000 0.0000 N 0 0 0 0 0 0 -3.7800 1.6500 0.0000 O 0 0 0 0 0 0 -3.0000 3.0000 0.0000 O 0 0 0 0 0 0 -2.2200 -1.4400 0.0000 N 0 0 0 0 0 0 -2.2200 -2.4700 0.0000 C 0 0 0 0 0 0 -3.1200 -3.0000 0.0000 O 0 0 0 0 0 0 -1.3300 -2.9500 0.0000 N 0 0 0 0 0 0 -0.4400 -2.4400 0.0000 C 0 0 0 0 0 0 0.4400 -3.0000 0.0000 C 0 0 0 0 0 0 0.4400 -0.9100 0.0000 C 0 0 0 0 0 0 0.4400 0.1000 0.0000 O 0 0 0 0 0 0 1.3300 -1.4100 0.0000 O 0 0 0 0 0 0 2.2300 -0.9100 0.0000 C 0 0 0 0 0 0 3.0000 -1.3600 0.0000 C 0 0 0 0 0 0 3.7800 -0.9100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 18 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 M CHG 2 9 1 11 -1 M END > (557) ST013104 > (557) C15H15N3O5 > (557) 317.301330566406 > (557) > (557) 7 > (557) E > (557) 11 > (557) MyriaScreenII > (557) http://myriascreen.com/ > (557) C=1(C(NC(NC1C)=O)c1cc([N+]([O-])=O)ccc1)C(=O)OCC=C > (557) prop-2-enyl 4-methyl-6-(3-nitrophenyl)-2-oxo-1,3,6-trihydropyrimidine-5-carbox ylate > (557) 8 > (557) 4 > (557) 5 > (557) -4.13764381408691 > (557) 3.22547793388367 > (557) 5 > (557) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -0.8800 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7500 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -2.7500 0.0000 C 0 0 0 0 0 0 -3.4700 -3.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -2.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4700 -1.2500 0.0000 C 0 0 0 0 0 0 -3.4700 -0.2500 0.0000 O 0 0 0 0 0 0 -1.7500 -3.2500 0.0000 N 0 0 0 0 0 0 -0.8800 -2.7500 0.0000 C 0 0 0 0 0 0 0.0000 -3.2500 0.0000 C 0 0 0 0 0 0 -1.7500 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8800 0.2500 0.0000 C 0 0 0 0 0 0 -0.8800 1.2500 0.0000 C 0 0 0 0 0 0 -1.7500 1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -1.7500 2.7500 0.0000 O 0 0 0 0 0 0 -0.8800 3.2500 0.0000 C 0 0 0 0 0 0 -0.0100 1.7500 0.0000 O 0 0 0 0 0 0 0.8500 1.2700 0.0000 C 0 0 0 0 0 0 0.0000 -1.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 O 0 0 0 0 0 0 0.8600 -1.7400 0.0000 O 0 0 0 0 0 0 1.7200 -1.2400 0.0000 C 0 0 0 0 0 0 2.5900 -1.7400 0.0000 C 0 0 0 0 0 0 2.6000 -2.7400 0.0000 C 0 0 0 0 0 0 3.4700 -3.2300 0.0000 C 0 0 0 0 0 0 4.3300 -2.7200 0.0000 C 0 0 0 0 0 0 4.3200 -1.7200 0.0000 C 0 0 0 0 0 0 3.4500 -1.2300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 23 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 21 1 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 21 22 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 32 2 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 M END > (558) ST013138 > (558) C26H27NO5 > (558) 433.504119873047 > (558) > (558) 7 > (558) F > (558) 11 > (558) MyriaScreenII > (558) http://myriascreen.com/ > (558) C=1(C(C=2C(=O)CCCC2NC1C)c1cc(OC)c(cc1)OC)C(OCc1ccccc1)=O > (558) phenylmethyl 4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinol ine-3-carboxylate > (558) 6 > (558) 4 > (558) 6 > (558) -5.54477977752686 > (558) 5.29043340682983 > (558) 5 > (558) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.9300 -0.8200 0.0000 C 0 0 0 0 0 0 0.0600 -0.3200 0.0000 C 0 0 0 0 0 0 -0.8100 -0.8200 0.0000 C 0 0 0 0 0 0 -0.8100 -1.8200 0.0000 C 0 0 0 0 0 0 -1.6600 -2.3200 0.0000 C 0 0 0 0 0 0 -2.5300 -1.8200 0.0000 C 0 0 0 0 0 0 -2.5300 -0.8200 0.0000 C 0 0 0 0 0 0 -1.6600 -0.3200 0.0000 C 0 0 0 0 0 0 -1.6600 0.6800 0.0000 O 0 0 0 0 0 0 -3.0400 -2.6800 0.0000 C 0 0 0 0 0 0 -3.5300 -1.9600 0.0000 C 0 0 0 0 0 0 0.0600 -2.3200 0.0000 N 0 0 0 0 0 0 0.9300 -1.8200 0.0000 C 0 0 0 0 0 0 1.7900 -2.3200 0.0000 C 0 0 0 0 0 0 0.0600 0.6800 0.0000 C 0 0 0 0 0 0 0.9300 1.1800 0.0000 C 0 0 0 0 0 0 0.9300 2.1800 0.0000 C 0 0 0 0 0 0 0.0600 2.6800 0.0000 C 0 0 0 0 0 0 -0.8100 2.1800 0.0000 C 0 0 0 0 0 0 -0.8100 1.1800 0.0000 C 0 0 0 0 0 0 1.7900 2.6800 0.0000 Br 0 0 0 0 0 0 1.7900 -0.3100 0.0000 C 0 0 0 0 0 0 2.6600 -0.8100 0.0000 O 0 0 0 0 0 0 3.5300 -0.3100 0.0000 C 0 0 0 0 0 0 1.7900 0.6900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 22 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 10 1 0 6 11 1 0 7 8 1 0 8 9 2 0 12 13 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 22 23 1 0 22 25 2 0 23 24 1 0 M END > (559) ST013145 > (559) C20H22BrNO3 > (559) 404.303619384766 > (559) > (559) 7 > (559) G > (559) 11 > (559) MyriaScreenII > (559) http://myriascreen.com/ > (559) C=1(C(C=2C(CC(CC2NC1C)(C)C)=O)c1cc(Br)ccc1)C(=O)OC > (559) methyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3 -carboxylate > (559) 4 > (559) 4 > (559) 3 > (559) -5.20994281768799 > (559) 5.40899562835693 > (559) 3 > (559) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.8900 -1.2500 0.0000 C 0 0 0 0 0 0 0.0500 -0.7700 0.0000 C 0 0 0 0 0 0 -0.7800 -1.2500 0.0000 C 0 0 0 0 0 0 -0.7800 -2.2200 0.0000 C 0 0 0 0 0 0 -1.6100 -2.7000 0.0000 C 0 0 0 0 0 0 -2.4500 -2.2200 0.0000 C 0 0 0 0 0 0 -2.4500 -1.2500 0.0000 C 0 0 0 0 0 0 -1.6100 -0.7700 0.0000 C 0 0 0 0 0 0 -1.6100 0.2000 0.0000 O 0 0 0 0 0 0 -2.9400 -3.0700 0.0000 C 0 0 0 0 0 0 -3.4000 -2.3600 0.0000 C 0 0 0 0 0 0 0.0500 -2.7000 0.0000 N 0 0 0 0 0 0 0.8900 -2.2200 0.0000 C 0 0 0 0 0 0 1.7400 -2.7100 0.0000 C 0 0 0 0 0 0 0.0500 1.1300 0.0000 C 0 0 0 0 0 0 0.8800 1.6200 0.0000 C 0 0 0 0 0 0 0.8800 2.5800 0.0000 C 0 0 0 0 0 0 0.0500 3.0700 0.0000 C 0 0 0 0 0 0 -0.7900 2.5800 0.0000 C 0 0 0 0 0 0 -0.7900 1.6200 0.0000 C 0 0 0 0 0 0 1.7100 3.0700 0.0000 Cl 0 0 0 0 0 0 1.7300 1.1400 0.0000 Cl 0 0 0 0 0 0 1.7400 -0.7700 0.0000 C 0 0 0 0 0 0 2.5800 -1.2500 0.0000 O 0 0 0 0 0 0 3.4000 -0.7700 0.0000 C 0 0 0 0 0 0 1.7400 0.2000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 23 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 10 1 0 6 11 1 0 7 8 1 0 8 9 2 0 12 13 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 22 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 23 24 1 0 23 26 2 0 24 25 1 0 M END > (560) ST013151 > (560) C20H21Cl2NO3 > (560) 394.297088623047 > (560) > (560) 7 > (560) H > (560) 11 > (560) MyriaScreenII > (560) http://myriascreen.com/ > (560) C=1(C(C=2C(CC(CC2NC1C)(C)C)=O)c1c(c(Cl)ccc1)Cl)C(=O)OC > (560) methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinol ine-3-carboxylate > (560) 4 > (560) 4 > (560) 3 > (560) -5.37765502929688 > (560) 5.80426168441772 > (560) 3 > (560) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -2.0300 0.0000 0.0000 C 0 0 0 0 0 0 -1.2200 -0.4700 0.0000 S 0 0 0 0 0 0 -0.4100 0.0000 0.0000 C 0 0 0 0 0 0 -0.4100 0.9400 0.0000 N 0 0 0 0 0 0 -2.0300 0.9400 0.0000 C 0 0 0 0 0 0 -2.8500 1.4100 0.0000 O 0 0 0 0 0 0 0.4100 1.4100 0.0000 N 0 0 0 0 0 0 1.2200 0.9400 0.0000 C 0 0 0 0 0 0 0.4100 -0.4700 0.0000 N 0 0 0 0 0 0 2.0300 1.4100 0.0000 C 0 0 0 0 0 0 2.8500 0.9400 0.0000 C 0 0 0 0 0 0 3.6600 1.4100 0.0000 C 0 0 0 0 0 0 3.6600 2.3500 0.0000 C 0 0 0 0 0 0 2.8500 2.8200 0.0000 C 0 0 0 0 0 0 2.0300 2.3500 0.0000 C 0 0 0 0 0 0 4.4700 2.8200 0.0000 O 0 0 0 0 0 0 5.2900 2.3500 0.0000 C 0 0 0 0 0 0 5.2900 1.4100 0.0000 C 0 0 0 0 0 0 6.1000 0.9400 0.0000 C 0 0 0 0 0 0 -2.8500 -0.4700 0.0000 C 0 0 0 0 0 0 -4.4700 -0.4700 0.0000 C 0 0 0 0 0 0 -4.4700 -1.4100 0.0000 C 0 0 0 0 0 0 -3.6600 -1.8800 0.0000 N 0 0 0 0 0 0 -2.8500 -1.4100 0.0000 C 0 0 0 0 0 0 -2.0300 -1.8800 0.0000 O 0 0 0 0 0 0 -3.6600 -2.8200 0.0000 C 0 0 0 0 0 0 -5.2900 -1.8800 0.0000 C 0 0 0 0 0 0 -6.1000 -1.4100 0.0000 C 0 0 0 0 0 0 -6.1000 -0.4700 0.0000 C 0 0 0 0 0 0 -5.2900 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 2 0 2 3 1 0 3 4 1 0 3 9 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 1 0 20 24 1 0 21 22 2 0 21 30 1 0 22 23 1 0 22 27 1 0 23 24 1 0 23 26 1 0 24 25 2 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (561) L192651 > (561) C22H18N4O3S > (561) 418.47607421875 > (561) > (561) 8 > (561) A > (561) 2 > (561) MyriaScreenII > (561) http://myriascreen.com/ > (561) c1(/sc2n(c1=O)nc(n2)c1ccc(cc1)OCCC)=C1/C(N(c2c1cccc2)C)=O > (561) 5-(1-methyl-2-oxobenzo[d]azolin-3-ylidene)-2-(4-propoxyphenyl)-1,3-thiazolidin o[3,2-d]1,2,4-triazol-6-one > (561) 7 > (561) 4 > (561) 2 > (561) -5.12090110778809 > (561) 3.94139051437378 > (561) 3 > (561) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.6900 1.2200 0.0000 N 0 0 0 0 0 0 -1.6900 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 2.6800 0.0000 O 0 0 0 0 0 0 0.8400 1.7000 0.0000 C 0 0 0 0 0 0 1.6900 1.2200 0.0000 C 0 0 0 0 0 0 1.6900 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 -1.2200 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -2.6800 0.0000 C 0 0 0 0 0 0 1.6900 -2.6800 0.0000 C 0 0 0 0 0 0 1.6900 -1.7000 0.0000 C 0 0 0 0 0 0 2.5300 -0.2400 0.0000 N 0 0 0 0 0 0 2.5300 1.7000 0.0000 C 0 0 0 0 0 0 3.3700 1.2200 0.0000 N 0 0 0 0 0 0 -2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3700 0.2400 0.0000 C 0 0 0 0 0 0 -3.3700 1.2200 0.0000 C 0 0 0 0 0 0 -2.5300 1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 -1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 2 0 2 20 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 3 0 20 21 2 0 20 24 1 0 21 22 1 0 22 23 2 0 M END > (562) L193909 > (562) C18H17N5O > (562) 319.366088867188 > (562) > (562) 8 > (562) B > (562) 2 > (562) MyriaScreenII > (562) http://myriascreen.com/ > (562) n12c(nc3c(c1=O)cc(c(n3C1CCCC1)=N)C#N)c(ccc2)C > (562) 1-cyclopentyl-2-imino-10-methyl-5-oxo-1,6-dihydropyridino[2,3-d]pyridino[1,2-a ]pyrimidine-3-carbonitrile > (562) 6 > (562) 4 > (562) 1 > (562) -4.00308227539063 > (562) 1.84387099742889 > (562) 1 > (562) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -1.6900 1.2200 0.0000 N 0 0 0 0 0 0 -1.6900 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 1.7100 0.0000 C 0 0 0 0 0 0 -0.8400 2.6800 0.0000 O 0 0 0 0 0 0 0.8400 1.7100 0.0000 C 0 0 0 0 0 0 1.6900 1.2200 0.0000 C 0 0 0 0 0 0 1.6900 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 -1.2200 0.0000 C 0 0 0 0 0 0 0.0000 -1.7100 0.0000 C 0 0 0 0 0 0 0.0000 -2.6800 0.0000 C 0 0 0 0 0 0 1.6900 -2.6800 0.0000 C 0 0 0 0 0 0 1.6900 -1.7100 0.0000 C 0 0 0 0 0 0 2.5300 -0.2400 0.0000 N 0 0 0 0 0 0 2.5300 1.7100 0.0000 C 0 0 0 0 0 0 3.3800 1.2200 0.0000 N 0 0 0 0 0 0 4.2200 1.7100 0.0000 C 0 0 0 0 0 0 2.5300 2.6800 0.0000 O 0 0 0 0 0 0 -2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3800 0.2400 0.0000 C 0 0 0 0 0 0 -3.3800 1.2200 0.0000 C 0 0 0 0 0 0 -2.5300 1.7100 0.0000 C 0 0 0 0 0 0 -4.2200 1.7100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 25 1 0 2 3 2 0 2 22 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 1 0 18 21 2 0 19 20 1 0 22 23 2 0 23 24 1 0 24 25 2 0 24 26 1 0 M END > (563) L194778 > (563) C19H21N5O2 > (563) 351.408233642578 > (563) > (563) 8 > (563) C > (563) 2 > (563) MyriaScreenII > (563) http://myriascreen.com/ > (563) n12c(nc3c(c1=O)cc(c(n3C1CCCC1)=N)C(NC)=O)ccc(c2)C > (563) (1-cyclopentyl-2-imino-8-methyl-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1,2-a ]pyrimidin-3-yl))-N-methylcarboxamide > (563) 7 > (563) 4 > (563) 2 > (563) -4.25695180892944 > (563) 2.38702273368835 > (563) 2 > (563) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.7300 1.5000 0.0000 N 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 3.0000 0.0000 O 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 N 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 2.6000 -3.0000 0.0000 O 0 0 0 0 0 0 3.4600 -2.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 N 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 3.4600 1.5000 0.0000 N 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 2 0 2 20 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 3 0 20 21 2 0 20 24 1 0 21 22 1 0 22 23 2 0 M END > (564) L195383 > (564) C17H17N5O2 > (564) 323.3544921875 > (564) > (564) 8 > (564) D > (564) 2 > (564) MyriaScreenII > (564) http://myriascreen.com/ > (564) n12c(nc3c(c1=O)cc(c(n3CCCOC)=N)C#N)c(ccc2)C > (564) 2-imino-1-(3-methoxypropyl)-10-methyl-5-oxo-1,6-dihydropyridino[2,3-d]pyridino [1,2-a]pyrimidine-3-carbonitrile > (564) 7 > (564) 4 > (564) 4 > (564) -3.55021858215332 > (564) 0.317776322364807 > (564) 2 > (564) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -3.0300 1.5000 0.0000 N 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 N 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 3.0000 0.0000 O 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -3.0000 0.0000 O 0 0 0 0 0 0 2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 N 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 1.5000 0.0000 N 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 3.9000 1.5000 0.0000 C 0 0 0 0 0 0 4.7600 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 3.0000 0.0000 O 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -4.7600 0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 2.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 27 1 0 2 3 2 0 2 24 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 1 0 18 23 2 0 19 20 1 0 20 21 1 0 21 22 2 0 24 25 2 0 24 28 1 0 25 26 1 0 26 27 2 0 M END > (565) L195391 > (565) C20H23N5O3 > (565) 381.434509277344 > (565) > (565) 8 > (565) E > (565) 2 > (565) MyriaScreenII > (565) http://myriascreen.com/ > (565) n12c(nc3c(c1=O)cc(c(n3CCCOC)=N)C(NCC=C)=O)c(ccc2)C > (565) [2-imino-1-(3-methoxypropyl)-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]pyridin o[1,2-a]pyrimidin-3-yl)]-N-prop-2-enylcarboxamide > (565) 8 > (565) 4 > (565) 7 > (565) -4.16789960861206 > (565) 1.59836268424988 > (565) 3 > (565) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -3.3900 1.4700 0.0000 N 0 0 0 0 0 0 -3.3900 0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 0.0000 0.0000 N 0 0 0 0 0 0 -1.7000 0.4900 0.0000 C 0 0 0 0 0 0 -1.7000 1.4700 0.0000 C 0 0 0 0 0 0 -2.5400 1.9600 0.0000 C 0 0 0 0 0 0 -2.5400 2.9400 0.0000 O 0 0 0 0 0 0 -0.8500 1.9600 0.0000 C 0 0 0 0 0 0 0.0000 1.4700 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 0.0000 0.0000 N 0 0 0 0 0 0 -0.8500 -0.9800 0.0000 C 0 0 0 0 0 0 0.0000 -1.4700 0.0000 C 0 0 0 0 0 0 0.0000 -2.4500 0.0000 C 0 0 0 0 0 0 0.8500 -2.9400 0.0000 O 0 0 0 0 0 0 1.7000 -2.4500 0.0000 C 0 0 0 0 0 0 0.8500 0.0000 0.0000 N 0 0 0 0 0 0 0.8500 1.9600 0.0000 C 0 0 0 0 0 0 1.7000 1.4700 0.0000 N 0 0 0 0 0 0 2.5400 1.9600 0.0000 C 0 0 0 0 0 0 3.3900 1.4700 0.0000 C 0 0 0 0 0 0 3.3900 0.4900 0.0000 O 0 0 0 0 0 0 4.2400 0.0000 0.0000 C 0 0 0 0 0 0 5.0900 0.4900 0.0000 C 0 0 0 0 0 0 4.2400 1.9600 0.0000 C 0 0 0 0 0 0 0.8500 2.9400 0.0000 O 0 0 0 0 0 0 -4.2400 0.0000 0.0000 C 0 0 0 0 0 0 -5.0900 0.4900 0.0000 C 0 0 0 0 0 0 -5.0900 1.4700 0.0000 C 0 0 0 0 0 0 -4.2400 1.9600 0.0000 C 0 0 0 0 0 0 -4.2400 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 30 1 0 2 3 2 0 2 27 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 1 0 18 26 2 0 19 20 1 0 20 21 1 0 21 22 1 0 21 25 1 0 22 23 1 0 23 24 1 0 24 25 1 0 27 28 2 0 27 31 1 0 28 29 1 0 29 30 2 0 M END > (566) L195731 > (566) C22H27N5O4 > (566) 425.487670898438 > (566) > (566) 8 > (566) F > (566) 2 > (566) MyriaScreenII > (566) http://myriascreen.com/ > (566) n12c(nc3c(c1=O)cc(c(n3CCCOC)=N)C(NCC1OCCC1)=O)c(ccc2)C > (566) [2-imino-1-(3-methoxypropyl)-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]pyridin o[1,2-a]pyrimidin-3-yl)]-N-(oxolan-2-ylmethyl)carboxamide > (566) 9 > (566) 4 > (566) 7 > (566) -4.28449058532715 > (566) 1.34184277057648 > (566) 4 > (566) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.5000 0.0000 N 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 3.0000 0.0000 O 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -3.0000 0.0000 O 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 N 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 3.0000 0.0000 O 0 0 0 0 0 0 2.6000 1.5000 0.0000 N 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 1.5000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 1.5000 0.0000 C 0 0 0 0 0 0 -3.4600 2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 29 1 0 2 3 2 0 2 26 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 2 0 18 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 26 27 2 0 26 30 1 0 27 28 1 0 28 29 2 0 M END > (567) L195758 > (567) C22H27N5O3 > (567) 409.48828125 > (567) > (567) 8 > (567) G > (567) 2 > (567) MyriaScreenII > (567) http://myriascreen.com/ > (567) n12c(nc3c(c1=O)cc(c(n3CCCOC)=N)C(=O)N1CCCCC1)c(ccc2)C > (567) 2-imino-1-(3-methoxypropyl)-10-methyl-3-(piperidylcarbonyl)-1,6-dihydropyridin o[2,3-d]pyridino[1,2-a]pyrimidin-5-one > (567) 8 > (567) 4 > (567) 5 > (567) -4.68241214752197 > (567) 2.53463006019592 > (567) 3 > (567) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.5000 0.0000 N 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 3.0000 0.0000 O 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -3.0000 0.0000 O 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 N 0 0 0 0 0 0 1.7300 2.0000 0.0000 S 0 0 0 0 0 0 1.7300 3.0000 0.0000 O 0 0 0 0 0 0 1.7300 1.0000 0.0000 O 0 0 0 0 0 0 2.6000 1.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 1.5000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 1.5000 0.0000 C 0 0 0 0 0 0 -3.4600 2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 30 1 0 2 3 2 0 2 27 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 2 0 18 20 2 0 18 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 27 28 2 0 27 31 1 0 28 29 1 0 29 30 2 0 M END > (568) L195790 > (568) C22H22N4O4S > (568) 438.507232666016 > (568) > (568) 8 > (568) H > (568) 2 > (568) MyriaScreenII > (568) http://myriascreen.com/ > (568) n12c(nc3c(c1=O)cc(c(n3CCCOC)=N)S(=O)(=O)c1ccccc1)c(ccc2)C > (568) 2-imino-1-(3-methoxypropyl)-10-methyl-3-(phenylsulfonyl)-1,6-dihydropyridino[2 ,3-d]pyridino[1,2-a]pyrimidin-5-one > (568) 8 > (568) 4 > (568) 5 > (568) -4.50352191925049 > (568) 1.68895745277405 > (568) 4 > (568) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -3.0300 1.5000 0.0000 N 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 N 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 3.0000 0.0000 O 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -3.0000 0.0000 O 0 0 0 0 0 0 2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 N 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 3.0000 0.0000 O 0 0 0 0 0 0 2.1700 1.5000 0.0000 N 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 3.9000 1.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 N 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 4.7600 0.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -4.7600 0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 2.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 30 1 0 2 3 2 0 2 27 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 2 0 18 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 26 1 0 24 25 1 0 27 28 2 0 27 31 1 0 28 29 1 0 29 30 2 0 M END > (569) L195839 > (569) C22H28N6O3 > (569) 424.502960205078 > (569) > (569) 8 > (569) A > (569) 3 > (569) MyriaScreenII > (569) http://myriascreen.com/ > (569) n12c(nc3c(c1=O)cc(c(n3CCCOC)=N)C(=O)N1CCN(CC1)C)c(ccc2)C > (569) 2-imino-1-(3-methoxypropyl)-10-methyl-3-[(4-methylpiperazinyl)carbonyl]-1,6-di hydropyridino[2,3-d]pyridino[1,2-a]pyrimidin-5-one > (569) 9 > (569) 4 > (569) 5 > (569) -4.279296875 > (569) 0.907410025596619 > (569) 3 > (569) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.5000 0.0000 N 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 3.0000 0.0000 O 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -3.0000 0.0000 O 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 N 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 3.0000 0.0000 O 0 0 0 0 0 0 2.6000 1.5000 0.0000 N 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 4.3300 1.5000 0.0000 C 0 0 0 0 0 0 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 1.5000 0.0000 C 0 0 0 0 0 0 -3.4600 2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 26 1 0 2 3 2 0 2 23 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 23 24 2 0 23 27 1 0 24 25 1 0 25 26 2 0 M END > (570) L195863 > (570) C19H23N5O3 > (570) 369.423522949219 > (570) > (570) 8 > (570) B > (570) 3 > (570) MyriaScreenII > (570) http://myriascreen.com/ > (570) n12c(nc3c(c1=O)cc(c(n3CCCOC)=N)C(=O)NCC)c(ccc2)C > (570) N-ethyl[2-imino-1-(3-methoxypropyl)-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d] pyridino[1,2-a]pyrimidin-3-yl)]carboxamide > (570) 8 > (570) 4 > (570) 6 > (570) -4.01346015930176 > (570) 1.31928789615631 > (570) 3 > (570) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -3.0300 1.2500 0.0000 N 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 N 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 2.7500 0.0000 O 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 1.3000 -3.2500 0.0000 O 0 0 0 0 0 0 2.1700 -2.7500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 2.7500 0.0000 O 0 0 0 0 0 0 2.1700 1.2500 0.0000 N 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 4.7600 1.7500 0.0000 C 0 0 0 0 0 0 4.7600 2.7500 0.0000 C 0 0 0 0 0 0 3.9000 3.2500 0.0000 C 0 0 0 0 0 0 3.0300 2.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 30 1 0 2 3 2 0 2 27 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 21 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 27 28 2 0 27 31 1 0 28 29 1 0 29 30 2 0 M END > (571) L195871 > (571) C23H29N5O3 > (571) 423.515167236328 > (571) > (571) 8 > (571) C > (571) 3 > (571) MyriaScreenII > (571) http://myriascreen.com/ > (571) n12c(nc3c(c1=O)cc(c(n3CCCOC)=N)C(=O)NC1CCCCC1)c(ccc2)C > (571) N-cyclohexyl[2-imino-1-(3-methoxypropyl)-10-methyl-5-oxo(1,6-dihydropyridino[2 ,3-d]pyridino[1,2-a]pyrimidin-3-yl)]carboxamide > (571) 8 > (571) 4 > (571) 6 > (571) -4.82465934753418 > (571) 3.09789299964905 > (571) 3 > (571) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -2.5400 1.4700 0.0000 N 0 0 0 0 0 0 -2.5400 0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 0.0000 0.0000 N 0 0 0 0 0 0 -0.8500 0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 1.4700 0.0000 C 0 0 0 0 0 0 -1.6900 1.9500 0.0000 C 0 0 0 0 0 0 -1.6900 2.9300 0.0000 O 0 0 0 0 0 0 0.0000 1.9500 0.0000 C 0 0 0 0 0 0 0.8500 1.4700 0.0000 C 0 0 0 0 0 0 0.8500 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 -0.9800 0.0000 C 0 0 0 0 0 0 0.8500 -1.4700 0.0000 C 0 0 0 0 0 0 0.8500 -2.4400 0.0000 O 0 0 0 0 0 0 1.6900 -2.9300 0.0000 C 0 0 0 0 0 0 2.5400 -2.4400 0.0000 C 0 0 0 0 0 0 1.6900 -0.9800 0.0000 C 0 0 0 0 0 0 1.6900 0.0000 0.0000 N 0 0 0 0 0 0 1.6900 1.9500 0.0000 C 0 0 0 0 0 0 1.6900 2.9300 0.0000 O 0 0 0 0 0 0 2.5400 1.4700 0.0000 N 0 0 0 0 0 0 3.3800 1.9500 0.0000 C 0 0 0 0 0 0 4.2300 1.4700 0.0000 C 0 0 0 0 0 0 -3.3800 0.0000 0.0000 C 0 0 0 0 0 0 -4.2300 0.4900 0.0000 C 0 0 0 0 0 0 -4.2300 1.4700 0.0000 C 0 0 0 0 0 0 -3.3800 1.9500 0.0000 C 0 0 0 0 0 0 -3.3800 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 27 1 0 2 3 2 0 2 24 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 19 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 24 25 2 0 24 28 1 0 25 26 1 0 26 27 2 0 M END > (572) L196045 > (572) C20H23N5O3 > (572) 381.434509277344 > (572) > (572) 8 > (572) D > (572) 3 > (572) MyriaScreenII > (572) http://myriascreen.com/ > (572) n12c(nc3c(c1=O)cc(c(n3CC1OCCC1)=N)C(=O)NCC)c(ccc2)C > (572) N-ethyl[2-imino-10-methyl-5-oxo-1-(oxolan-2-ylmethyl)(1,6-dihydropyridino[2,3- d]pyridino[1,2-a]pyrimidin-3-yl)]carboxamide > (572) 8 > (572) 4 > (572) 4 > (572) -4.14313697814941 > (572) 1.58772337436676 > (572) 3 > (572) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -1.7300 2.2500 0.0000 N 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 N 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 2.2500 0.0000 C 0 0 0 0 0 0 -0.8700 2.7500 0.0000 C 0 0 0 0 0 0 -0.8700 3.7500 0.0000 O 0 0 0 0 0 0 0.8700 2.7500 0.0000 C 0 0 0 0 0 0 1.7300 2.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 N 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 0.8700 -3.2500 0.0000 C 0 0 0 0 0 0 1.7300 -3.7500 0.0000 C 0 0 0 0 0 0 2.6000 -3.2500 0.0000 C 0 0 0 0 0 0 2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 N 0 0 0 0 0 0 2.6000 2.7500 0.0000 C 0 0 0 0 0 0 3.4600 2.2500 0.0000 N 0 0 0 0 0 0 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 2.2500 0.0000 C 0 0 0 0 0 0 -2.6000 2.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 26 1 0 2 3 2 0 2 23 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 21 1 0 10 11 1 0 10 20 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 21 22 3 0 23 24 2 0 23 27 1 0 24 25 1 0 25 26 2 0 M END > (573) L196096 > (573) C21H17N5O > (573) 355.399078369141 > (573) > (573) 8 > (573) E > (573) 3 > (573) MyriaScreenII > (573) http://myriascreen.com/ > (573) n12c(nc3c(c1=O)cc(c(n3CCc1ccccc1)=N)C#N)c(ccc2)C > (573) 2-imino-10-methyl-5-oxo-1-(2-phenylethyl)-1,6-dihydropyridino[2,3-d]pyridino[1 ,2-a]pyrimidine-3-carbonitrile > (573) 6 > (573) 4 > (573) 2 > (573) -4.40423536300659 > (573) 2.46983170509338 > (573) 1 > (573) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -1.6900 1.4600 0.0000 N 0 0 0 0 0 0 -1.6900 0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 1.4600 0.0000 C 0 0 0 0 0 0 -0.8400 1.9500 0.0000 C 0 0 0 0 0 0 -0.8400 2.9200 0.0000 O 0 0 0 0 0 0 0.8400 1.9500 0.0000 C 0 0 0 0 0 0 1.6900 1.4600 0.0000 C 0 0 0 0 0 0 1.6900 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.0000 0.0000 N 0 0 0 0 0 0 0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 1.6900 -1.4600 0.0000 C 0 0 0 0 0 0 1.6900 -2.4400 0.0000 O 0 0 0 0 0 0 2.5300 -2.9200 0.0000 C 0 0 0 0 0 0 3.3800 -2.4400 0.0000 C 0 0 0 0 0 0 2.5300 -0.9700 0.0000 C 0 0 0 0 0 0 2.5300 0.0000 0.0000 N 0 0 0 0 0 0 2.5300 1.9500 0.0000 C 0 0 0 0 0 0 3.3800 1.4600 0.0000 N 0 0 0 0 0 0 -2.5300 0.0000 0.0000 C 0 0 0 0 0 0 -3.3800 0.4900 0.0000 C 0 0 0 0 0 0 -3.3800 1.4600 0.0000 C 0 0 0 0 0 0 -2.5300 1.9500 0.0000 C 0 0 0 0 0 0 -2.5300 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 1 0 2 3 2 0 2 21 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 19 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 3 0 21 22 2 0 21 25 1 0 22 23 1 0 23 24 2 0 M END > (574) L196126 > (574) C18H17N5O2 > (574) 335.365478515625 > (574) > (574) 8 > (574) F > (574) 3 > (574) MyriaScreenII > (574) http://myriascreen.com/ > (574) n12c(nc3c(c1=O)cc(c(n3CC1OCCC1)=N)C#N)c(ccc2)C > (574) 2-imino-10-methyl-5-oxo-1-(oxolan-2-ylmethyl)-1,6-dihydropyridino[2,3-d]pyridi no[1,2-a]pyrimidine-3-carbonitrile > (574) 7 > (574) 4 > (574) 2 > (574) -3.67987084388733 > (574) 0.586187362670898 > (574) 2 > (574) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -2.9100 1.2000 0.0000 N 0 0 0 0 0 0 -2.9100 0.2400 0.0000 C 0 0 0 0 0 0 -2.0800 -0.2400 0.0000 N 0 0 0 0 0 0 -1.2500 0.2400 0.0000 C 0 0 0 0 0 0 -1.2500 1.2000 0.0000 C 0 0 0 0 0 0 -2.0800 1.6800 0.0000 C 0 0 0 0 0 0 -2.0800 2.6400 0.0000 O 0 0 0 0 0 0 -0.4200 1.6800 0.0000 C 0 0 0 0 0 0 0.4200 1.2000 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 -1.2000 0.0000 C 0 0 0 0 0 0 0.4200 -1.6800 0.0000 C 0 0 0 0 0 0 0.4200 -2.6400 0.0000 O 0 0 0 0 0 0 1.2500 -3.1200 0.0000 C 0 0 0 0 0 0 2.0800 -2.6400 0.0000 C 0 0 0 0 0 0 1.2500 -1.2000 0.0000 C 0 0 0 0 0 0 1.2500 -0.2400 0.0000 N 0 0 0 0 0 0 1.2500 1.6800 0.0000 C 0 0 0 0 0 0 2.0800 1.2000 0.0000 N 0 0 0 0 0 0 2.9100 1.6800 0.0000 C 0 0 0 0 0 0 3.7400 1.2000 0.0000 C 0 0 0 0 0 0 4.5700 1.6800 0.0000 C 0 0 0 0 0 0 3.7400 3.1200 0.0000 C 0 0 0 0 0 0 2.9100 2.6400 0.0000 C 0 0 0 0 0 0 1.2500 2.6400 0.0000 O 0 0 0 0 0 0 -3.7400 -0.2400 0.0000 C 0 0 0 0 0 0 -4.5700 0.2400 0.0000 C 0 0 0 0 0 0 -4.5700 1.2000 0.0000 C 0 0 0 0 0 0 -3.7400 1.6800 0.0000 C 0 0 0 0 0 0 -3.7400 -1.2000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 30 1 0 2 3 2 0 2 27 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 19 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 1 0 19 26 2 0 20 21 1 0 21 22 1 0 21 25 1 0 22 23 1 0 23 24 1 0 24 25 1 0 27 28 2 0 27 31 1 0 28 29 1 0 29 30 2 0 M END > (575) L196258 > (575) C23H27N5O3 > (575) 421.499267578125 > (575) > (575) 8 > (575) G > (575) 3 > (575) MyriaScreenII > (575) http://myriascreen.com/ > (575) n12c(nc3c(c1=O)cc(c(n3CC1OCCC1)=N)C(NC1CCCC1)=O)c(ccc2)C > (575) N-cyclopentyl[2-imino-10-methyl-5-oxo-1-(oxolan-2-ylmethyl)(1,6-dihydropyridin o[2,3-d]pyridino[1,2-a]pyrimidin-3-yl)]carboxamide > (575) 8 > (575) 4 > (575) 4 > (575) -4.72278499603271 > (575) 2.86870050430298 > (575) 3 > (575) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.9600 0.9800 0.0000 N 0 0 0 0 0 0 -2.9600 0.0000 0.0000 C 0 0 0 0 0 0 -2.1100 -0.4900 0.0000 N 0 0 0 0 0 0 -1.2700 0.0000 0.0000 C 0 0 0 0 0 0 -1.2700 0.9800 0.0000 C 0 0 0 0 0 0 -2.1100 1.4600 0.0000 C 0 0 0 0 0 0 -2.1100 2.4400 0.0000 O 0 0 0 0 0 0 -0.4200 1.4600 0.0000 C 0 0 0 0 0 0 0.4200 0.9800 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 N 0 0 0 0 0 0 -0.4200 -1.4600 0.0000 C 0 0 0 0 0 0 0.4200 -1.9500 0.0000 C 0 0 0 0 0 0 0.4200 -2.9300 0.0000 C 0 0 0 0 0 0 1.2700 -0.4900 0.0000 N 0 0 0 0 0 0 1.2700 1.4600 0.0000 C 0 0 0 0 0 0 2.1100 0.9800 0.0000 N 0 0 0 0 0 0 2.9600 1.4600 0.0000 C 0 0 0 0 0 0 3.8000 0.9800 0.0000 C 0 0 0 0 0 0 4.6500 1.4600 0.0000 C 0 0 0 0 0 0 3.8000 2.9300 0.0000 C 0 0 0 0 0 0 2.9600 2.4400 0.0000 C 0 0 0 0 0 0 1.2700 2.4400 0.0000 O 0 0 0 0 0 0 -3.8000 -0.4900 0.0000 C 0 0 0 0 0 0 -4.6500 0.0000 0.0000 C 0 0 0 0 0 0 -4.6500 0.9800 0.0000 C 0 0 0 0 0 0 -3.8000 1.4600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 27 1 0 2 3 2 0 2 24 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 2 0 11 12 1 0 12 13 1 0 13 14 1 0 16 17 1 0 16 23 2 0 17 18 1 0 18 19 1 0 18 22 1 0 19 20 1 0 20 21 1 0 21 22 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (576) L196355 > (576) C20H23N5O2 > (576) 365.435119628906 > (576) > (576) 8 > (576) H > (576) 3 > (576) MyriaScreenII > (576) http://myriascreen.com/ > (576) n12c(nc3c(c1=O)cc(c(n3CCC)=N)C(NC1CCCC1)=O)cccc2 > (576) N-cyclopentyl(2-imino-5-oxo-1-propyl(1,6-dihydropyridino[2,3-d]pyridino[1,2-a] pyrimidin-3-yl))carboxamide > (576) 7 > (576) 4 > (576) 4 > (576) -4.44774532318115 > (576) 2.83180117607117 > (576) 2 > (576) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -3.3800 1.2200 0.0000 N 0 0 0 0 0 0 -3.3800 0.2400 0.0000 C 0 0 0 0 0 0 -2.5400 -0.2400 0.0000 N 0 0 0 0 0 0 -1.6900 0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 1.2200 0.0000 C 0 0 0 0 0 0 -2.5400 1.7100 0.0000 C 0 0 0 0 0 0 -2.5400 2.6900 0.0000 O 0 0 0 0 0 0 -0.8500 1.7100 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 -0.8500 -0.2400 0.0000 N 0 0 0 0 0 0 -0.8500 -1.2200 0.0000 C 0 0 0 0 0 0 0.0000 -1.7100 0.0000 C 0 0 0 0 0 0 0.0000 -2.6900 0.0000 C 0 0 0 0 0 0 0.8500 -0.2400 0.0000 N 0 0 0 0 0 0 0.8500 1.7100 0.0000 C 0 0 0 0 0 0 1.6900 1.2200 0.0000 N 0 0 0 0 0 0 2.5400 1.7100 0.0000 C 0 0 0 0 0 0 3.3800 1.2200 0.0000 C 0 0 0 0 0 0 4.2300 1.7100 0.0000 C 0 0 0 0 0 0 5.0800 0.2400 0.0000 C 0 0 0 0 0 0 4.2300 -0.2400 0.0000 C 0 0 0 0 0 0 3.3800 0.2400 0.0000 O 0 0 0 0 0 0 0.8500 2.6900 0.0000 O 0 0 0 0 0 0 -4.2300 -0.2400 0.0000 C 0 0 0 0 0 0 -5.0800 0.2400 0.0000 C 0 0 0 0 0 0 -5.0800 1.2200 0.0000 C 0 0 0 0 0 0 -4.2300 1.7100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 28 1 0 2 3 2 0 2 25 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 2 0 11 12 1 0 12 13 1 0 13 14 1 0 16 17 1 0 16 24 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 23 1 0 20 21 1 0 21 22 1 0 22 23 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (577) L196363 > (577) C20H23N5O3 > (577) 381.434509277344 > (577) > (577) 8 > (577) A > (577) 4 > (577) MyriaScreenII > (577) http://myriascreen.com/ > (577) n12c(nc3c(c1=O)cc(c(n3CCC)=N)C(NCC1CCCO1)=O)cccc2 > (577) (2-imino-5-oxo-1-propyl(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyrimidin-3-y l))-N-(oxolan-2-ylmethyl)carboxamide > (577) 8 > (577) 4 > (577) 5 > (577) -4.13911008834839 > (577) 1.57336056232452 > (577) 3 > (577) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.2500 0.0000 N 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 2.7500 0.0000 O 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 N 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 4.3300 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 2.7500 0.0000 O 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 1 0 2 3 2 0 2 21 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 2 0 11 12 1 0 12 13 1 0 13 14 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (578) L196371 > (578) C17H19N5O2 > (578) 325.370361328125 > (578) > (578) 8 > (578) B > (578) 4 > (578) MyriaScreenII > (578) http://myriascreen.com/ > (578) n12c(nc3c(c1=O)cc(c(n3CCC)=N)C(NCC)=O)cccc2 > (578) N-ethyl(2-imino-5-oxo-1-propyl(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyrimi din-3-yl))carboxamide > (578) 7 > (578) 4 > (578) 4 > (578) -3.86809372901917 > (578) 1.5508177280426 > (578) 2 > (578) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -2.9600 1.4700 0.0000 N 0 0 0 0 0 0 -2.9600 0.4900 0.0000 C 0 0 0 0 0 0 -2.1200 0.0000 0.0000 N 0 0 0 0 0 0 -1.2700 0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 1.4700 0.0000 C 0 0 0 0 0 0 -2.1200 1.9500 0.0000 C 0 0 0 0 0 0 -2.1200 2.9300 0.0000 O 0 0 0 0 0 0 -0.4200 1.9500 0.0000 C 0 0 0 0 0 0 0.4200 1.4700 0.0000 C 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 N 0 0 0 0 0 0 -0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 -1.2700 -1.4700 0.0000 C 0 0 0 0 0 0 -1.2700 -2.4400 0.0000 O 0 0 0 0 0 0 -2.1100 -2.9300 0.0000 C 0 0 0 0 0 0 -2.9600 -2.4400 0.0000 C 0 0 0 0 0 0 -2.1100 -0.9800 0.0000 C 0 0 0 0 0 0 1.2700 0.0000 0.0000 N 0 0 0 0 0 0 1.2700 1.9500 0.0000 C 0 0 0 0 0 0 2.1200 1.4700 0.0000 N 0 0 0 0 0 0 2.9600 1.9500 0.0000 C 0 0 0 0 0 0 3.8100 1.4700 0.0000 C 0 0 0 0 0 0 4.6500 1.9500 0.0000 C 0 0 0 0 0 0 1.2700 2.9300 0.0000 O 0 0 0 0 0 0 -3.8100 0.0000 0.0000 C 0 0 0 0 0 0 -4.6500 0.4900 0.0000 C 0 0 0 0 0 0 -4.6500 1.4700 0.0000 C 0 0 0 0 0 0 -3.8100 1.9500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 28 1 0 2 3 2 0 2 25 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 19 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 19 24 2 0 20 21 1 0 21 22 1 0 22 23 2 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (579) L196754 > (579) C20H17N5O3 > (579) 375.386871337891 > (579) > (579) 8 > (579) C > (579) 4 > (579) MyriaScreenII > (579) http://myriascreen.com/ > (579) n12c(nc3c(c1=O)cc(c(n3Cc1occc1)=N)C(NCC=C)=O)cccc2 > (579) [1-(2-furylmethyl)-2-imino-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyri midin-3-yl)]-N-prop-2-enylcarboxamide > (579) 8 > (579) 4 > (579) 5 > (579) -4.22597026824951 > (579) 2.03970074653625 > (579) 3 > (579) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -3.8100 1.4700 0.0000 N 0 0 0 0 0 0 -3.8100 0.4900 0.0000 C 0 0 0 0 0 0 -2.9700 0.0000 0.0000 N 0 0 0 0 0 0 -2.1200 0.4900 0.0000 C 0 0 0 0 0 0 -2.1200 1.4700 0.0000 C 0 0 0 0 0 0 -2.9700 1.9600 0.0000 C 0 0 0 0 0 0 -2.9700 2.9300 0.0000 O 0 0 0 0 0 0 -1.2700 1.9600 0.0000 C 0 0 0 0 0 0 -0.4200 1.4700 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 0.0000 0.0000 N 0 0 0 0 0 0 -1.2700 -0.9800 0.0000 C 0 0 0 0 0 0 -2.1200 -1.4700 0.0000 C 0 0 0 0 0 0 -2.1200 -2.4500 0.0000 O 0 0 0 0 0 0 -2.9600 -2.9300 0.0000 C 0 0 0 0 0 0 -3.8100 -2.4500 0.0000 C 0 0 0 0 0 0 -2.9600 -0.9800 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 N 0 0 0 0 0 0 0.4200 1.9600 0.0000 C 0 0 0 0 0 0 1.2700 1.4700 0.0000 N 0 0 0 0 0 0 2.1200 1.9600 0.0000 C 0 0 0 0 0 0 2.9700 1.4700 0.0000 C 0 0 0 0 0 0 3.8100 1.9600 0.0000 C 0 0 0 0 0 0 4.6600 1.4700 0.0000 O 0 0 0 0 0 0 5.5100 1.9600 0.0000 C 0 0 0 0 0 0 0.4200 2.9300 0.0000 O 0 0 0 0 0 0 -4.6600 0.0000 0.0000 C 0 0 0 0 0 0 -5.5100 0.4900 0.0000 C 0 0 0 0 0 0 -5.5100 1.4700 0.0000 C 0 0 0 0 0 0 -4.6600 1.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 30 1 0 2 3 2 0 2 27 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 19 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 19 26 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (580) L196940 > (580) C21H21N5O4 > (580) 407.429046630859 > (580) > (580) 8 > (580) D > (580) 4 > (580) MyriaScreenII > (580) http://myriascreen.com/ > (580) n12c(nc3c(c1=O)cc(c(n3Cc1occc1)=N)C(NCCCOC)=O)cccc2 > (580) [1-(2-furylmethyl)-2-imino-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyri midin-3-yl)]-N-(3-methoxypropyl)carboxamide > (580) 9 > (580) 4 > (580) 7 > (580) -4.21347665786743 > (580) 1.51533806324005 > (580) 4 > (580) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -3.3800 1.2200 0.0000 N 0 0 0 0 0 0 -3.3800 0.2400 0.0000 C 0 0 0 0 0 0 -2.5400 -0.2400 0.0000 N 0 0 0 0 0 0 -1.6900 0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 1.2200 0.0000 C 0 0 0 0 0 0 -2.5400 1.7100 0.0000 C 0 0 0 0 0 0 -2.5400 2.6900 0.0000 O 0 0 0 0 0 0 -0.8500 1.7100 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 -0.8500 -0.2400 0.0000 N 0 0 0 0 0 0 -0.8500 -1.2200 0.0000 C 0 0 0 0 0 0 0.0000 -1.7100 0.0000 C 0 0 0 0 0 0 0.0000 -2.6900 0.0000 C 0 0 0 0 0 0 0.8500 -0.2400 0.0000 N 0 0 0 0 0 0 0.8500 1.7100 0.0000 C 0 0 0 0 0 0 1.6900 1.2200 0.0000 N 0 0 0 0 0 0 2.5400 1.7100 0.0000 C 0 0 0 0 0 0 3.3800 1.2200 0.0000 C 0 0 0 0 0 0 4.2300 1.7100 0.0000 C 0 0 0 0 0 0 5.0800 0.2400 0.0000 C 0 0 0 0 0 0 4.2300 -0.2400 0.0000 C 0 0 0 0 0 0 3.3800 0.2400 0.0000 O 0 0 0 0 0 0 0.8500 2.6900 0.0000 O 0 0 0 0 0 0 -4.2300 -0.2400 0.0000 C 0 0 0 0 0 0 -5.0800 0.2400 0.0000 C 0 0 0 0 0 0 -5.0800 1.2200 0.0000 C 0 0 0 0 0 0 -4.2300 1.7100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 28 1 0 2 3 2 0 2 25 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 2 0 11 12 1 0 12 13 1 0 13 14 1 0 16 17 1 0 16 24 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 2 0 22 23 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (581) L196975 > (581) C20H19N5O3 > (581) 377.402770996094 > (581) > (581) 8 > (581) E > (581) 4 > (581) MyriaScreenII > (581) http://myriascreen.com/ > (581) n12c(nc3c(c1=O)cc(c(n3CCC)=N)C(NCc1ccco1)=O)cccc2 > (581) N-(2-furylmethyl)(2-imino-5-oxo-1-propyl(1,6-dihydropyridino[2,3-d]pyridino[1, 2-a]pyrimidin-3-yl))carboxamide > (581) 8 > (581) 4 > (581) 5 > (581) -4.30181550979614 > (581) 2.25698661804199 > (581) 3 > (581) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -3.8100 1.4700 0.0000 N 0 0 0 0 0 0 -3.8100 0.4900 0.0000 C 0 0 0 0 0 0 -2.9700 0.0000 0.0000 N 0 0 0 0 0 0 -2.1200 0.4900 0.0000 C 0 0 0 0 0 0 -2.1200 1.4700 0.0000 C 0 0 0 0 0 0 -2.9700 1.9600 0.0000 C 0 0 0 0 0 0 -2.9700 2.9400 0.0000 O 0 0 0 0 0 0 -1.2700 1.9600 0.0000 C 0 0 0 0 0 0 -0.4200 1.4700 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 0.0000 0.0000 N 0 0 0 0 0 0 -1.2700 -0.9800 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4700 0.0000 C 0 0 0 0 0 0 0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 1.2700 -2.4500 0.0000 C 0 0 0 0 0 0 0.4200 -2.9400 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4500 0.0000 O 0 0 0 0 0 0 0.4200 0.0000 0.0000 N 0 0 0 0 0 0 0.4200 1.9600 0.0000 C 0 0 0 0 0 0 1.2700 1.4700 0.0000 N 0 0 0 0 0 0 2.1200 1.9600 0.0000 C 0 0 0 0 0 0 2.9700 1.4700 0.0000 C 0 0 0 0 0 0 3.8100 1.9600 0.0000 C 0 0 0 0 0 0 4.6600 1.4700 0.0000 O 0 0 0 0 0 0 5.5100 1.9600 0.0000 C 0 0 0 0 0 0 0.4200 2.9400 0.0000 O 0 0 0 0 0 0 -4.6600 0.0000 0.0000 C 0 0 0 0 0 0 -5.5100 0.4900 0.0000 C 0 0 0 0 0 0 -5.5100 1.4700 0.0000 C 0 0 0 0 0 0 -4.6600 1.9600 0.0000 C 0 0 0 0 0 0 -4.6600 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 30 1 0 2 3 2 0 2 27 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 19 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 1 0 19 26 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 27 28 2 0 27 31 1 0 28 29 1 0 29 30 2 0 M END > (582) L197076 > (582) C22H27N5O4 > (582) 425.487670898438 > (582) > (582) 8 > (582) F > (582) 4 > (582) MyriaScreenII > (582) http://myriascreen.com/ > (582) n12c(nc3c(c1=O)cc(c(n3CC1CCCO1)=N)C(NCCCOC)=O)c(ccc2)C > (582) [2-imino-10-methyl-5-oxo-1-(oxolan-2-ylmethyl)(1,6-dihydropyridino[2,3-d]pyrid ino[1,2-a]pyrimidin-3-yl)]-N-(3-methoxypropyl)carboxamide > (582) 9 > (582) 4 > (582) 7 > (582) -4.285080909729 > (582) 1.34243333339691 > (582) 4 > (582) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.7500 0.0000 N 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 N 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.2500 0.0000 O 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 N 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.7500 0.0000 N 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.7500 0.0000 N 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 2.2500 0.0000 O 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 1 0 2 3 2 0 2 19 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 15 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 1 0 15 16 1 0 15 18 2 0 16 17 1 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 2 0 M END > (583) L197149 > (583) C16H17N5O2 > (583) 311.343475341797 > (583) > (583) 8 > (583) G > (583) 4 > (583) MyriaScreenII > (583) http://myriascreen.com/ > (583) n12c(nc3c(c1=O)cc(c(n3CC)=N)C(NC)=O)c(ccc2)C > (583) (1-ethyl-2-imino-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyri midin-3-yl))-N-methylcarboxamide > (583) 7 > (583) 4 > (583) 2 > (583) -3.65073752403259 > (583) 1.06755483150482 > (583) 2 > (583) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.7500 0.0000 N 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 N 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 2.2500 0.0000 O 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7500 0.0000 N 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -2.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.7500 0.0000 N 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.7500 0.0000 N 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 20 1 0 2 3 2 0 2 17 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 15 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 1 0 15 16 3 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 M END > (584) L197165 > (584) C15H13N5O > (584) 279.301330566406 > (584) > (584) 8 > (584) H > (584) 4 > (584) MyriaScreenII > (584) http://myriascreen.com/ > (584) n12c(nc3c(c1=O)cc(c(n3CC)=N)C#N)c(ccc2)C > (584) 1-ethyl-2-imino-10-methyl-5-oxo-1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyrim idine-3-carbonitrile > (584) 6 > (584) 4 > (584) 1 > (584) -3.40816593170166 > (584) 0.562957763671875 > (584) 1 > (584) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.5000 0.0000 N 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 3.0000 0.0000 O 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -3.0000 0.0000 O 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 N 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 1.5000 0.0000 N 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 4.3300 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 3.0000 0.0000 O 0 0 0 0 0 0 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 1.5000 0.0000 C 0 0 0 0 0 0 -3.4600 2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 26 1 0 2 3 2 0 2 23 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (585) L197181 > (585) C18H21N5O3 > (585) 355.396636962891 > (585) > (585) 8 > (585) A > (585) 5 > (585) MyriaScreenII > (585) http://myriascreen.com/ > (585) n12c(nc3c(c1=O)cc(c(n3CCCOC)=N)C(NCC)=O)cccc2 > (585) N-ethyl[2-imino-1-(3-methoxypropyl)-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1 ,2-a]pyrimidin-3-yl)]carboxamide > (585) 8 > (585) 4 > (585) 6 > (585) -3.77931809425354 > (585) 0.808733642101288 > (585) 3 > (585) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -3.0300 1.5000 0.0000 N 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 N 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 3.0000 0.0000 O 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -3.0000 0.0000 O 0 0 0 0 0 0 2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 N 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 1.5000 0.0000 N 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 3.9000 1.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 4.7600 0.0000 0.0000 O 0 0 0 0 0 0 4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 3.0000 0.0000 O 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -4.7600 0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 29 1 0 2 3 2 0 2 26 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 1 0 18 25 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (586) L197270 > (586) C20H25N5O4 > (586) 399.449798583984 > (586) > (586) 8 > (586) B > (586) 5 > (586) MyriaScreenII > (586) http://myriascreen.com/ > (586) n12c(nc3c(c1=O)cc(c(n3CCCOC)=N)C(NCCCOC)=O)cccc2 > (586) [2-imino-1-(3-methoxypropyl)-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]py rimidin-3-yl)]-N-(3-methoxypropyl)carboxamide > (586) 9 > (586) 4 > (586) 9 > (586) -3.92126131057739 > (586) 0.563443899154663 > (586) 4 > (586) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1700 1.5000 0.0000 N 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 N 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 3.0000 0.0000 O 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 1.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 N 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 O 0 0 0 0 0 0 2.1700 -3.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 N 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 1.5000 0.0000 N 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 3.0000 0.0000 O 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 1 0 2 3 2 0 2 21 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 17 1 0 10 11 1 0 10 16 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 18 1 0 17 20 2 0 18 19 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (587) L197297 > (587) C16H17N5O3 > (587) 327.342864990234 > (587) > (587) 8 > (587) C > (587) 5 > (587) MyriaScreenII > (587) http://myriascreen.com/ > (587) n12c(nc3c(c1=O)cc(c(n3CCOC)=N)C(NC)=O)cccc2 > (587) [2-imino-1-(2-methoxyethyl)-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyr imidin-3-yl)]-N-methylcarboxamide > (587) 8 > (587) 4 > (587) 4 > (587) -3.2969799041748 > (587) -0.297573626041412 > (587) 3 > (587) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -3.0300 1.2500 0.0000 N 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 N 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 2.7500 0.0000 O 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 N 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 4.7600 -0.2500 0.0000 O 0 0 0 0 0 0 4.7600 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 2.7500 0.0000 O 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 28 1 0 2 3 2 0 2 25 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 17 1 0 10 11 1 0 10 16 2 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 17 18 1 0 17 24 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 25 26 2 0 25 29 1 0 26 27 1 0 27 28 2 0 M END > (588) L197416 > (588) C21H27N5O3 > (588) 397.477294921875 > (588) > (588) 8 > (588) D > (588) 5 > (588) MyriaScreenII > (588) http://myriascreen.com/ > (588) n12c(nc3c(c1=O)cc(c(n3C(CC)C)=N)C(NCCCOC)=O)c(ccc2)C > (588) [2-imino-10-methyl-1-(methylpropyl)-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1 ,2-a]pyrimidin-3-yl)]-N-(3-methoxypropyl)carboxamide > (588) 8 > (588) 4 > (588) 7 > (588) -4.47487115859985 > (588) 2.3128502368927 > (588) 3 > (588) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -3.0300 1.5000 0.0000 N 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 N 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 3.0000 0.0000 O 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -3.0000 0.0000 O 0 0 0 0 0 0 2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 N 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 1.5000 0.0000 N 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 3.9000 1.5000 0.0000 C 0 0 0 0 0 0 4.7600 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 3.0000 0.0000 O 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -4.7600 0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 27 1 0 2 3 2 0 2 24 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 1 0 18 23 2 0 19 20 1 0 20 21 1 0 21 22 2 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (589) L197475 > (589) C19H21N5O3 > (589) 367.407653808594 > (589) > (589) 8 > (589) E > (589) 5 > (589) MyriaScreenII > (589) http://myriascreen.com/ > (589) n12c(nc3c(c1=O)cc(c(n3CCCOC)=N)C(NCC=C)=O)cccc2 > (589) [2-imino-1-(3-methoxypropyl)-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]py rimidin-3-yl)]-N-prop-2-enylcarboxamide > (589) 8 > (589) 4 > (589) 7 > (589) -3.93375706672668 > (589) 1.0878084897995 > (589) 3 > (589) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -3.4600 1.5000 0.0000 N 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 N 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 3.0000 0.0000 O 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 -3.0000 0.0000 O 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 N 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 1.5000 0.0000 N 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 3.4600 1.5000 0.0000 C 0 0 0 0 0 0 4.3300 2.0000 0.0000 C 0 0 0 0 0 0 5.2000 1.5000 0.0000 C 0 0 0 0 0 0 5.2000 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 3.0000 0.0000 O 0 0 0 0 0 0 -4.3300 0.0000 0.0000 C 0 0 0 0 0 0 -5.2000 0.5000 0.0000 C 0 0 0 0 0 0 -5.2000 1.5000 0.0000 C 0 0 0 0 0 0 -4.3300 2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 31 1 0 2 3 2 0 2 28 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 1 0 18 27 2 0 19 20 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 28 29 2 0 29 30 1 0 30 31 2 0 M END > (590) L197491 > (590) C23H23N5O3 > (590) 417.467529296875 > (590) > (590) 8 > (590) F > (590) 5 > (590) MyriaScreenII > (590) http://myriascreen.com/ > (590) n12c(nc3c(c1=O)cc(c(n3CCCOC)=N)C(NCc1ccccc1)=O)cccc2 > (590) [2-imino-1-(3-methoxypropyl)-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]py rimidin-3-yl)]-N-benzylcarboxamide > (590) 8 > (590) 4 > (590) 6 > (590) -4.5333948135376 > (590) 2.18197584152222 > (590) 3 > (590) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -3.3800 0.7300 0.0000 N 0 0 0 0 0 0 -3.3800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5400 -0.7300 0.0000 N 0 0 0 0 0 0 -1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 0.7300 0.0000 C 0 0 0 0 0 0 -2.5400 1.2200 0.0000 C 0 0 0 0 0 0 -2.5400 2.2000 0.0000 O 0 0 0 0 0 0 -0.8500 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8500 -0.7300 0.0000 N 0 0 0 0 0 0 -0.8500 -1.7100 0.0000 C 0 0 0 0 0 0 0.0000 -2.2000 0.0000 C 0 0 0 0 0 0 0.8500 -0.7300 0.0000 N 0 0 0 0 0 0 0.8500 1.2200 0.0000 C 0 0 0 0 0 0 1.6900 0.7300 0.0000 N 0 0 0 0 0 0 2.5400 1.2200 0.0000 C 0 0 0 0 0 0 3.3800 0.7300 0.0000 C 0 0 0 0 0 0 4.2300 1.2200 0.0000 C 0 0 0 0 0 0 5.0800 -0.2400 0.0000 C 0 0 0 0 0 0 4.2300 -0.7300 0.0000 C 0 0 0 0 0 0 3.3800 -0.2400 0.0000 O 0 0 0 0 0 0 0.8500 2.2000 0.0000 O 0 0 0 0 0 0 -4.2300 -0.7300 0.0000 C 0 0 0 0 0 0 -5.0800 -0.2400 0.0000 C 0 0 0 0 0 0 -5.0800 0.7300 0.0000 C 0 0 0 0 0 0 -4.2300 1.2200 0.0000 C 0 0 0 0 0 0 -4.2300 -1.7100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 27 1 0 2 3 2 0 2 24 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 15 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 18 19 2 0 18 22 1 0 19 20 1 0 20 21 2 0 21 22 1 0 24 25 2 0 24 28 1 0 25 26 1 0 26 27 2 0 M END > (591) L197548 > (591) C20H19N5O3 > (591) 377.402770996094 > (591) > (591) 8 > (591) G > (591) 5 > (591) MyriaScreenII > (591) http://myriascreen.com/ > (591) n12c(nc3c(c1=O)cc(c(n3CC)=N)C(NCc1ccco1)=O)c(ccc2)C > (591) (1-ethyl-2-imino-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyri midin-3-yl))-N-(2-furylmethyl)carboxamide > (591) 8 > (591) 4 > (591) 4 > (591) -4.30502319335938 > (591) 2.27053093910217 > (591) 3 > (591) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.9600 0.4900 0.0000 N 0 0 0 0 0 0 -2.9600 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1100 -0.9800 0.0000 N 0 0 0 0 0 0 -1.2700 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 0.4900 0.0000 C 0 0 0 0 0 0 -2.1100 0.9800 0.0000 C 0 0 0 0 0 0 -2.1100 1.9500 0.0000 O 0 0 0 0 0 0 -0.4200 0.9800 0.0000 C 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9800 0.0000 N 0 0 0 0 0 0 -0.4200 -1.9500 0.0000 C 0 0 0 0 0 0 0.4200 -2.4400 0.0000 C 0 0 0 0 0 0 1.2700 -0.9800 0.0000 N 0 0 0 0 0 0 1.2700 0.9800 0.0000 C 0 0 0 0 0 0 2.1100 0.4900 0.0000 N 0 0 0 0 0 0 2.9600 0.9800 0.0000 C 0 0 0 0 0 0 3.8000 0.4900 0.0000 C 0 0 0 0 0 0 4.6500 0.9800 0.0000 C 0 0 0 0 0 0 3.8000 2.4400 0.0000 C 0 0 0 0 0 0 2.9600 1.9500 0.0000 C 0 0 0 0 0 0 1.2700 1.9500 0.0000 O 0 0 0 0 0 0 -3.8000 -0.9800 0.0000 C 0 0 0 0 0 0 -4.6500 -0.4900 0.0000 C 0 0 0 0 0 0 -4.6500 0.4900 0.0000 C 0 0 0 0 0 0 -3.8000 0.9800 0.0000 C 0 0 0 0 0 0 -3.8000 -1.9500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 26 1 0 2 3 2 0 2 23 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 15 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 1 0 15 16 1 0 15 22 2 0 16 17 1 0 17 18 1 0 17 21 1 0 18 19 1 0 19 20 1 0 20 21 1 0 23 24 2 0 23 27 1 0 24 25 1 0 25 26 2 0 M END > (592) L197564 > (592) C20H23N5O2 > (592) 365.435119628906 > (592) > (592) 8 > (592) H > (592) 5 > (592) MyriaScreenII > (592) http://myriascreen.com/ > (592) n12c(nc3c(c1=O)cc(c(n3CC)=N)C(NC1CCCC1)=O)c(ccc2)C > (592) N-cyclopentyl(1-ethyl-2-imino-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]pyridi no[1,2-a]pyrimidin-3-yl))carboxamide > (592) 7 > (592) 4 > (592) 3 > (592) -4.45095205307007 > (592) 2.84534406661987 > (592) 2 > (592) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.5000 0.0000 N 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 N 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 2.0000 0.0000 O 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 N 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 4.7600 1.0000 0.0000 C 0 0 0 0 0 0 4.7600 2.0000 0.0000 C 0 0 0 0 0 0 3.9000 2.5000 0.0000 C 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 O 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 27 1 0 2 3 2 0 2 24 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 15 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 24 25 2 0 24 28 1 0 25 26 1 0 26 27 2 0 M END > (593) L197572 > (593) C21H25N5O2 > (593) 379.462005615234 > (593) > (593) 8 > (593) A > (593) 6 > (593) MyriaScreenII > (593) http://myriascreen.com/ > (593) n12c(nc3c(c1=O)cc(c(n3CC)=N)C(NC1CCCCC1)=O)c(ccc2)C > (593) N-cyclohexyl(1-ethyl-2-imino-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]pyridin o[1,2-a]pyrimidin-3-yl))carboxamide > (593) 7 > (593) 4 > (593) 3 > (593) -4.68250226974487 > (593) 3.3429696559906 > (593) 2 > (593) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.2500 0.0000 N 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 2.7500 0.0000 O 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 N 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 4.3300 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 2.7500 0.0000 O 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 1 0 2 3 2 0 2 21 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 2 0 11 12 1 0 12 13 1 0 13 14 2 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 1 0 21 22 2 0 21 25 1 0 22 23 1 0 23 24 2 0 M END > (594) L197580 > (594) C18H19N5O2 > (594) 337.38134765625 > (594) > (594) 8 > (594) B > (594) 6 > (594) MyriaScreenII > (594) http://myriascreen.com/ > (594) n12c(nc3c(c1=O)cc(c(n3CC=C)=N)C(NCC)=O)c(ccc2)C > (594) N-ethyl(2-imino-10-methyl-5-oxo-1-prop-2-enyl(1,6-dihydropyridino[2,3-d]pyridi no[1,2-a]pyrimidin-3-yl))carboxamide > (594) 7 > (594) 4 > (594) 4 > (594) -4.03261470794678 > (594) 1.86735129356384 > (594) 2 > (594) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1700 1.2500 0.0000 N 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 2.7500 0.0000 O 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 N 0 0 0 0 0 0 3.9000 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 2.7500 0.0000 O 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 2 0 2 20 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 2 0 11 12 1 0 12 13 1 0 13 14 2 0 16 17 1 0 16 19 2 0 17 18 1 0 20 21 2 0 20 24 1 0 21 22 1 0 22 23 2 0 M END > (595) L197599 > (595) C17H17N5O2 > (595) 323.3544921875 > (595) > (595) 8 > (595) C > (595) 6 > (595) MyriaScreenII > (595) http://myriascreen.com/ > (595) n12c(nc3c(c1=O)cc(c(n3CC=C)=N)C(NC)=O)c(ccc2)C > (595) (2-imino-10-methyl-5-oxo-1-prop-2-enyl(1,6-dihydropyridino[2,3-d]pyridino[1,2- a]pyrimidin-3-yl))-N-methylcarboxamide > (595) 7 > (595) 4 > (595) 3 > (595) -3.81205272674561 > (595) 1.3705461025238 > (595) 2 > (595) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -1.6900 1.4600 0.0000 N 0 0 0 0 0 0 -1.6900 0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 1.4600 0.0000 C 0 0 0 0 0 0 -0.8400 1.9500 0.0000 C 0 0 0 0 0 0 -0.8400 2.9200 0.0000 O 0 0 0 0 0 0 0.8400 1.9500 0.0000 C 0 0 0 0 0 0 1.6900 1.4600 0.0000 C 0 0 0 0 0 0 1.6900 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.0000 0.0000 N 0 0 0 0 0 0 0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 1.6900 -1.4600 0.0000 C 0 0 0 0 0 0 1.6900 -2.4400 0.0000 O 0 0 0 0 0 0 2.5300 -2.9200 0.0000 C 0 0 0 0 0 0 3.3800 -2.4400 0.0000 C 0 0 0 0 0 0 2.5300 -0.9700 0.0000 C 0 0 0 0 0 0 2.5300 0.0000 0.0000 N 0 0 0 0 0 0 2.5300 1.9500 0.0000 C 0 0 0 0 0 0 3.3800 1.4600 0.0000 N 0 0 0 0 0 0 -2.5300 0.0000 0.0000 C 0 0 0 0 0 0 -3.3800 0.4900 0.0000 C 0 0 0 0 0 0 -3.3800 1.4600 0.0000 C 0 0 0 0 0 0 -2.5300 1.9500 0.0000 C 0 0 0 0 0 0 -2.5300 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 1 0 2 3 2 0 2 21 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 19 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 3 0 21 22 2 0 21 25 1 0 22 23 1 0 23 24 2 0 M END > (596) L197718 > (596) C18H13N5O2 > (596) 331.333709716797 > (596) > (596) 8 > (596) D > (596) 6 > (596) MyriaScreenII > (596) http://myriascreen.com/ > (596) n12c(nc3c(c1=O)cc(c(n3Cc1occc1)=N)C#N)c(ccc2)C > (596) 1-(2-furylmethyl)-2-imino-10-methyl-5-oxo-1,6-dihydropyridino[2,3-d]pyridino[1 ,2-a]pyrimidine-3-carbonitrile > (596) 7 > (596) 4 > (596) 2 > (596) -3.84245157241821 > (596) 1.2696897983551 > (596) 2 > (596) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -3.3300 1.4400 0.0000 N 0 0 0 0 0 0 -3.3300 0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 0.0000 0.0000 N 0 0 0 0 0 0 -1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 1.4400 0.0000 C 0 0 0 0 0 0 -2.5000 1.9200 0.0000 C 0 0 0 0 0 0 -2.5000 2.8800 0.0000 O 0 0 0 0 0 0 -0.8300 1.9200 0.0000 C 0 0 0 0 0 0 0.0000 1.4400 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.0000 0.0000 N 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 -1.4400 0.0000 C 0 0 0 0 0 0 -1.6600 -2.4000 0.0000 O 0 0 0 0 0 0 -2.5000 -2.8800 0.0000 C 0 0 0 0 0 0 -3.3300 -2.4000 0.0000 C 0 0 0 0 0 0 -2.5000 -0.9600 0.0000 C 0 0 0 0 0 0 0.8300 0.0000 0.0000 N 0 0 0 0 0 0 0.8300 1.9200 0.0000 C 0 0 0 0 0 0 1.6600 1.4400 0.0000 N 0 0 0 0 0 0 2.5000 1.9200 0.0000 C 0 0 0 0 0 0 3.3300 1.4400 0.0000 C 0 0 0 0 0 0 3.3300 0.4800 0.0000 O 0 0 0 0 0 0 4.1600 0.0000 0.0000 C 0 0 0 0 0 0 4.9900 0.4800 0.0000 C 0 0 0 0 0 0 4.1600 1.9200 0.0000 C 0 0 0 0 0 0 0.8300 2.8800 0.0000 O 0 0 0 0 0 0 -4.1600 0.0000 0.0000 C 0 0 0 0 0 0 -4.9900 0.4800 0.0000 C 0 0 0 0 0 0 -4.9900 1.4400 0.0000 C 0 0 0 0 0 0 -4.1600 1.9200 0.0000 C 0 0 0 0 0 0 -4.1600 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 31 1 0 2 3 2 0 2 28 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 19 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 19 27 2 0 20 21 1 0 21 22 1 0 22 23 1 0 22 26 2 0 23 24 1 0 24 25 2 0 25 26 1 0 28 29 2 0 28 32 1 0 29 30 1 0 30 31 2 0 M END > (597) L197742 > (597) C23H19N5O4 > (597) 429.435150146484 > (597) > (597) 8 > (597) E > (597) 6 > (597) MyriaScreenII > (597) http://myriascreen.com/ > (597) n12c(nc3c(c1=O)cc(c(n3Cc1occc1)=N)C(NCc1occc1)=O)c(ccc2)C > (597) N-(2-furylmethyl)[1-(2-furylmethyl)-2-imino-10-methyl-5-oxo(1,6-dihydropyridin o[2,3-d]pyridino[1,2-a]pyrimidin-3-yl)]carboxamide > (597) 9 > (597) 4 > (597) 5 > (597) -4.73941802978516 > (597) 2.977370262146 > (597) 4 > (597) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -2.9700 1.4700 0.0000 N 0 0 0 0 0 0 -2.9700 0.4900 0.0000 C 0 0 0 0 0 0 -2.1200 0.0000 0.0000 N 0 0 0 0 0 0 -1.2700 0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 1.4700 0.0000 C 0 0 0 0 0 0 -2.1200 1.9600 0.0000 C 0 0 0 0 0 0 -2.1200 2.9400 0.0000 O 0 0 0 0 0 0 -0.4200 1.9600 0.0000 C 0 0 0 0 0 0 0.4200 1.4700 0.0000 C 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 N 0 0 0 0 0 0 -0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 0.4200 -1.4700 0.0000 C 0 0 0 0 0 0 0.4200 -2.4500 0.0000 O 0 0 0 0 0 0 1.2700 -2.9400 0.0000 C 0 0 0 0 0 0 2.1200 -2.4500 0.0000 C 0 0 0 0 0 0 1.2700 -0.9800 0.0000 C 0 0 0 0 0 0 1.2700 0.0000 0.0000 N 0 0 0 0 0 0 1.2700 1.9600 0.0000 C 0 0 0 0 0 0 2.1200 1.4700 0.0000 N 0 0 0 0 0 0 2.9700 1.9600 0.0000 C 0 0 0 0 0 0 3.8200 1.4700 0.0000 C 0 0 0 0 0 0 3.8200 0.4900 0.0000 N 0 0 0 0 0 0 2.9700 0.0000 0.0000 C 0 0 0 0 0 0 2.1200 0.4900 0.0000 C 0 0 0 0 0 0 4.6700 0.0000 0.0000 C 0 0 0 0 0 0 1.2700 2.9400 0.0000 O 0 0 0 0 0 0 -3.8200 0.0000 0.0000 C 0 0 0 0 0 0 -4.6700 0.4900 0.0000 C 0 0 0 0 0 0 -4.6700 1.4700 0.0000 C 0 0 0 0 0 0 -3.8200 1.9600 0.0000 C 0 0 0 0 0 0 -3.8200 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 31 1 0 2 3 2 0 2 28 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 19 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 1 0 19 27 2 0 20 21 1 0 20 25 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 26 1 0 24 25 1 0 28 29 2 0 28 32 1 0 29 30 1 0 30 31 2 0 M END > (598) L197793 > (598) C23H28N6O3 > (598) 436.513946533203 > (598) > (598) 8 > (598) F > (598) 6 > (598) MyriaScreenII > (598) http://myriascreen.com/ > (598) n12c(nc3c(c1=O)cc(c(n3CC1OCCC1)=N)C(N1CCN(CC1)C)=O)c(ccc2)C > (598) 2-imino-10-methyl-3-[(4-methylpiperazinyl)carbonyl]-1-(oxolan-2-ylmethyl)-1,6- dihydropyridino[2,3-d]pyridino[1,2-a]pyrimidin-5-one > (598) 9 > (598) 4 > (598) 3 > (598) -4.40898323059082 > (598) 1.17585361003876 > (598) 3 > (598) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.5000 0.0000 N 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 N 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 2.0000 0.0000 O 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 2.1600 0.5000 0.0000 N 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 4.7600 1.0000 0.0000 C 0 0 0 0 0 0 4.7600 2.0000 0.0000 C 0 0 0 0 0 0 3.9000 2.5000 0.0000 C 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 O 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 29 1 0 2 3 2 0 2 26 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 17 1 0 10 11 1 0 10 16 2 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 17 18 1 0 17 25 2 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 26 27 2 0 26 30 1 0 27 28 1 0 28 29 2 0 M END > (599) L197815 > (599) C23H29N5O2 > (599) 407.515747070313 > (599) > (599) 8 > (599) G > (599) 6 > (599) MyriaScreenII > (599) http://myriascreen.com/ > (599) n12c(nc3c(c1=O)cc(c(n3C(CC)C)=N)C(NC1CCCCC1)=O)c(ccc2)C > (599) N-cyclohexyl[2-imino-10-methyl-1-(methylpropyl)-5-oxo(1,6-dihydropyridino[2,3- d]pyridino[1,2-a]pyrimidin-3-yl)]carboxamide > (599) 7 > (599) 4 > (599) 4 > (599) -5.14413404464722 > (599) 4.33675241470337 > (599) 2 > (599) 2 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 0 0 0 0 0 0999 V2000 -3.0300 2.0000 0.0000 N 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 N 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 3.5000 0.0000 O 0 0 0 0 0 0 -0.4300 2.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 N 0 0 0 0 0 0 1.3000 -3.5000 0.0000 C 0 0 0 0 0 0 2.1700 -4.0000 0.0000 C 0 0 0 0 0 0 3.0300 -3.5000 0.0000 O 0 0 0 0 0 0 3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 2.1600 2.0000 0.0000 N 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 4.7600 2.5000 0.0000 C 0 0 0 0 0 0 4.7600 3.5000 0.0000 C 0 0 0 0 0 0 3.9000 4.0000 0.0000 C 0 0 0 0 0 0 3.0300 3.5000 0.0000 C 0 0 0 0 0 0 1.3000 3.5000 0.0000 O 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 1.0000 0.0000 C 0 0 0 0 0 0 -4.7600 2.0000 0.0000 C 0 0 0 0 0 0 -3.9000 2.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 34 1 0 2 3 2 0 2 31 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 22 1 0 10 11 1 0 10 21 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 22 23 1 0 22 30 2 0 23 24 1 0 24 25 1 0 24 29 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 31 32 2 0 31 35 1 0 32 33 1 0 33 34 2 0 M END > (600) L197831 > (600) C26H34N6O3 > (600) 478.594604492188 > (600) > (600) 8 > (600) H > (600) 6 > (600) MyriaScreenII > (600) http://myriascreen.com/ > (600) n12c(nc3c(c1=O)cc(c(n3CCCN1CCOCC1)=N)C(NC1CCCCC1)=O)c(ccc2)C > (600) N-cyclohexyl[2-imino-10-methyl-1-(3-morpholin-4-ylpropyl)-5-oxo(1,6-dihydropyr idino[2,3-d]pyridino[1,2-a]pyrimidin-3-yl)]carboxamide > (600) 9 > (600) 4 > (600) 5 > (600) -5.04482555389404 > (600) 2.84431314468384 > (600) 3 > (600) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -1.3100 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1800 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -2.5000 0.0000 C 0 0 0 0 0 0 -4.7600 -2.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 O 0 0 0 0 0 0 -2.1800 -2.5000 0.0000 N 0 0 0 0 0 0 -1.3100 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1800 0.5000 0.0000 C 0 0 0 0 0 0 -1.3100 1.0000 0.0000 C 0 0 0 0 0 0 -1.3100 2.0000 0.0000 C 0 0 0 0 0 0 -2.1800 2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -0.4400 2.5000 0.0000 Cl 0 0 0 0 0 0 -0.4300 -0.4900 0.0000 C 0 0 0 0 0 0 0.4400 -0.9900 0.0000 O 0 0 0 0 0 0 1.2900 -0.4900 0.0000 C 0 0 0 0 0 0 2.1600 -0.9800 0.0000 C 0 0 0 0 0 0 3.0300 -0.4800 0.0000 C 0 0 0 0 0 0 3.8900 -0.9800 0.0000 C 0 0 0 0 0 0 4.7600 -0.4700 0.0000 C 0 0 0 0 0 0 -0.4300 0.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 20 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 20 21 1 0 20 27 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > (601) ST013152 > (601) C22H26ClNO3 > (601) 387.906066894531 > (601) > (601) 8 > (601) A > (601) 7 > (601) MyriaScreenII > (601) http://myriascreen.com/ > (601) C=1(C(C=2C(=O)CCCC2NC1C)c1cc(Cl)ccc1)C(=O)OCCCCC > (601) pentyl 4-(3-chlorophenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carbo xylate > (601) 4 > (601) 3 > (601) 7 > (601) -5.58939981460571 > (601) 6.21836709976196 > (601) 3 > (601) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 O 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 N 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 0.8500 2.5000 0.0000 Cl 0 0 0 0 0 0 0.8700 -0.4900 0.0000 C 0 0 0 0 0 0 0.8700 0.5100 0.0000 O 0 0 0 0 0 0 1.7400 -0.9900 0.0000 O 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 20 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 M END > (602) ST013197 > (602) C20H22ClNO3 > (602) 359.852325439453 > (602) > (602) 8 > (602) B > (602) 7 > (602) MyriaScreenII > (602) http://myriascreen.com/ > (602) C=1(C(C=2C(=O)CCCC2NC1C)c1cc(Cl)ccc1)C(OC(C)C)=O > (602) methylethyl 4-(3-chlorophenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3- carboxylate > (602) 4 > (602) 4 > (602) 4 > (602) -5.08675050735474 > (602) 5.08370923995972 > (602) 3 > (602) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 0.0600 -1.2500 0.0000 C 0 0 0 0 0 0 -0.7800 -0.7700 0.0000 C 0 0 0 0 0 0 -1.6300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.6300 -2.2300 0.0000 C 0 0 0 0 0 0 -2.4600 -2.7100 0.0000 C 0 0 0 0 0 0 -3.2900 -2.2300 0.0000 C 0 0 0 0 0 0 -3.2900 -1.2500 0.0000 C 0 0 0 0 0 0 -2.4600 -0.7700 0.0000 C 0 0 0 0 0 0 -2.4600 0.2000 0.0000 O 0 0 0 0 0 0 -4.2600 -2.3700 0.0000 C 0 0 0 0 0 0 -3.7900 -3.0800 0.0000 C 0 0 0 0 0 0 -0.7800 -2.7100 0.0000 N 0 0 0 0 0 0 0.0600 -2.2300 0.0000 C 0 0 0 0 0 0 0.9000 -2.7200 0.0000 C 0 0 0 0 0 0 -0.8000 1.1400 0.0000 C 0 0 0 0 0 0 0.0400 1.6200 0.0000 C 0 0 0 0 0 0 0.0400 2.5900 0.0000 C 0 0 0 0 0 0 -0.8000 3.0800 0.0000 C 0 0 0 0 0 0 -1.6300 2.5900 0.0000 C 0 0 0 0 0 0 -1.6300 1.6200 0.0000 C 0 0 0 0 0 0 0.8800 3.0800 0.0000 Cl 0 0 0 0 0 0 0.8900 1.1400 0.0000 Cl 0 0 0 0 0 0 0.9000 -0.7700 0.0000 C 0 0 0 0 0 0 1.7400 -1.2500 0.0000 O 0 0 0 0 0 0 2.5800 -0.7700 0.0000 C 0 0 0 0 0 0 3.4200 -1.2500 0.0000 C 0 0 0 0 0 0 4.2600 -0.7500 0.0000 C 0 0 0 0 0 0 0.8900 0.1700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 23 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 10 1 0 6 11 1 0 7 8 1 0 8 9 2 0 12 13 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 22 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 23 24 1 0 23 28 2 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (603) ST013206 > (603) C22H25Cl2NO3 > (603) 422.350830078125 > (603) > (603) 8 > (603) C > (603) 7 > (603) MyriaScreenII > (603) http://myriascreen.com/ > (603) C=1(C(C=2C(CC(CC2NC1C)(C)C)=O)c1c(c(Cl)ccc1)Cl)C(=O)OCCC > (603) propyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinol ine-3-carboxylate > (603) 4 > (603) 3 > (603) 5 > (603) -5.83968019485474 > (603) 6.79843807220459 > (603) 3 > (603) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -0.9300 -2.0500 0.0000 C 0 0 0 0 0 0 -0.9300 -3.0100 0.0000 C 0 0 0 0 0 0 -0.1000 -3.5000 0.0000 C 0 0 0 0 0 0 -1.7700 -3.4800 0.0000 N 0 0 0 0 0 0 -2.6100 -3.0100 0.0000 C 0 0 0 0 0 0 -2.6100 -2.0500 0.0000 C 0 0 0 0 0 0 -1.7700 -1.5800 0.0000 C 0 0 0 0 0 0 -1.7700 0.1000 0.0000 C 0 0 0 0 0 0 -2.6400 0.5900 0.0000 C 0 0 0 0 0 0 -2.6400 1.5300 0.0000 C 0 0 0 0 0 0 -1.7700 2.0400 0.0000 C 0 0 0 0 0 0 -0.9500 1.5300 0.0000 C 0 0 0 0 0 0 -0.9500 0.5900 0.0000 C 0 0 0 0 0 0 -1.7600 3.0600 0.0000 N 0 0 0 0 0 0 -2.6300 3.5700 0.0000 C 0 0 0 0 0 0 -0.8800 3.5500 0.0000 C 0 0 0 0 0 0 -3.4300 -1.5800 0.0000 C 0 0 0 0 0 0 -4.2600 -2.0500 0.0000 C 0 0 0 0 0 0 -4.2600 -3.0100 0.0000 C 0 0 0 0 0 0 -3.4300 -3.4800 0.0000 C 0 0 0 0 0 0 -3.4300 -0.6100 0.0000 O 0 0 0 0 0 0 -0.1000 -1.5600 0.0000 C 0 0 0 0 0 0 -0.1000 -0.6100 0.0000 O 0 0 0 0 0 0 0.7400 -2.0500 0.0000 O 0 0 0 0 0 0 1.6200 -1.5400 0.0000 C 0 0 0 0 0 0 2.5000 -2.0500 0.0000 C 0 0 0 0 0 0 2.4900 -3.0600 0.0000 C 0 0 0 0 0 0 3.3700 -3.5700 0.0000 C 0 0 0 0 0 0 4.2500 -3.0600 0.0000 C 0 0 0 0 0 0 4.2600 -2.0500 0.0000 C 0 0 0 0 0 0 3.3800 -1.5400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 22 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 20 1 0 6 7 1 0 6 17 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 31 2 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 M END > (604) ST013212 > (604) C26H28N2O3 > (604) 416.519989013672 > (604) > (604) 8 > (604) D > (604) 7 > (604) MyriaScreenII > (604) http://myriascreen.com/ > (604) C1(=C(NC2=C(C1c1ccc(N(C)C)cc1)C(=O)CCC2)C)C(OCc1ccccc1)=O > (604) phenylmethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-1,4,6,7,8-pentahydroqu inoline-3-carboxylate > (604) 5 > (604) 3 > (604) 3 > (604) -5.82369756698608 > (604) 6.13323068618774 > (604) 3 > (604) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 N 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -2.5900 -2.0000 0.0000 O 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 N 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -1.7400 1.5000 0.0000 C 0 0 0 0 0 0 -1.7400 2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 3.0000 0.0000 C 0 0 0 0 0 0 -0.0100 2.5100 0.0000 C 0 0 0 0 0 0 -0.0100 1.5100 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 Cl 0 0 0 0 0 0 -0.8700 -3.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 1.7400 -0.5000 0.0000 O 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 8 1 0 1 17 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 16 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 2 0 17 18 1 0 17 20 2 0 18 19 1 0 M END > (605) ST013279 > (605) C14H15ClN2O3 > (605) 294.737487792969 > (605) > (605) 8 > (605) E > (605) 7 > (605) MyriaScreenII > (605) http://myriascreen.com/ > (605) C1(=C(N(C)C(NC1c1c(Cl)cccc1)=O)C)C(=O)OC > (605) methyl 6-(2-chlorophenyl)-3,4-dimethyl-2-oxo-1,3,6-trihydropyrimidine-5-carbox ylate > (605) 5 > (605) 4 > (605) 3 > (605) -4.34319114685059 > (605) 3.86156272888184 > (605) 3 > (605) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.4200 -1.5000 0.0000 C 0 0 0 0 0 0 0.4200 -2.4900 0.0000 C 0 0 0 0 0 0 -0.4400 -3.0000 0.0000 C 0 0 0 0 0 0 1.2900 -3.0100 0.0000 N 0 0 0 0 0 0 2.1500 -2.5100 0.0000 C 0 0 0 0 0 0 2.1500 -1.5100 0.0000 C 0 0 0 0 0 0 1.2900 -1.0100 0.0000 C 0 0 0 0 0 0 1.2900 -0.0100 0.0000 C 0 0 0 0 0 0 2.1700 0.4900 0.0000 C 0 0 0 0 0 0 2.1700 1.5000 0.0000 C 0 0 0 0 0 0 1.2900 2.0100 0.0000 C 0 0 0 0 0 0 0.4300 1.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.4900 0.0000 C 0 0 0 0 0 0 1.2900 3.0100 0.0000 Cl 0 0 0 0 0 0 3.0300 2.0000 0.0000 Cl 0 0 0 0 0 0 3.0200 -3.0100 0.0000 O 0 0 0 0 0 0 -0.4400 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3100 -1.5000 0.0000 O 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.4900 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 17 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 16 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 11 14 1 0 12 13 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 1 0 M END > (606) ST013283 > (606) C15H15Cl2NO3 > (606) 328.194427490234 > (606) > (606) 8 > (606) F > (606) 7 > (606) MyriaScreenII > (606) http://myriascreen.com/ > (606) C1(=C(NC(CC1c1cc(Cl)c(cc1)Cl)=O)C)C(=O)OCC > (606) ethyl 4-(3,4-dichlorophenyl)-2-methyl-6-oxo-1,4,5-trihydropyridine-3-carboxyla te > (606) 4 > (606) 4 > (606) 4 > (606) -4.60551118850708 > (606) 4.45500373840332 > (606) 3 > (606) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -2.0100 0.0000 C 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.5000 0.0000 N 0 0 0 0 0 0 -3.9000 -2.0100 0.0000 C 0 0 0 0 0 0 -4.7600 -2.5000 0.0000 O 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 N 0 0 0 0 0 0 -3.0300 -0.4900 0.0000 C 0 0 0 0 0 0 -3.0300 0.5100 0.0000 C 0 0 0 0 0 0 -3.9000 1.0100 0.0000 C 0 0 0 0 0 0 -3.9000 2.0100 0.0000 C 0 0 0 0 0 0 -3.0300 2.5000 0.0000 C 0 0 0 0 0 0 -2.1600 2.0100 0.0000 C 0 0 0 0 0 0 -2.1600 1.0100 0.0000 C 0 0 0 0 0 0 -3.0400 3.5000 0.0000 Cl 0 0 0 0 0 0 -3.0300 -3.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 2.1600 -0.5000 0.0000 O 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 3.9000 -2.5000 0.0000 C 0 0 0 0 0 0 4.7600 -2.0100 0.0000 C 0 0 0 0 0 0 4.7600 -1.0100 0.0000 C 0 0 0 0 0 0 3.9000 -0.5100 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 8 1 0 1 17 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 16 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 17 18 1 0 17 28 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 27 2 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 M END > (607) ST013337 > (607) C21H21ClN2O4 > (607) 400.861511230469 > (607) > (607) 8 > (607) G > (607) 7 > (607) MyriaScreenII > (607) http://myriascreen.com/ > (607) C1(=C(N(C)C(NC1c1ccc(cc1)Cl)=O)C)C(=O)OCCOc1ccccc1 > (607) 2-phenoxyethyl 6-(4-chlorophenyl)-3,4-dimethyl-2-oxo-1,3,6-trihydropyrimidine- 5-carboxylate > (607) 6 > (607) 4 > (607) 5 > (607) -5.44826555252075 > (607) 5.74106311798096 > (607) 4 > (607) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 -0.8400 -1.3200 0.0000 C 0 0 0 0 0 0 -0.8400 -2.3200 0.0000 C 0 0 0 0 0 0 -1.6900 -2.8100 0.0000 C 0 0 0 0 0 0 -2.5600 -2.3200 0.0000 C 0 0 0 0 0 0 -2.5600 -1.3200 0.0000 C 0 0 0 0 0 0 -1.6900 -0.8100 0.0000 C 0 0 0 0 0 0 -1.6900 0.1900 0.0000 O 0 0 0 0 0 0 -3.4900 -2.7200 0.0000 C 0 0 0 0 0 0 -3.0700 -3.1800 0.0000 C 0 0 0 0 0 0 0.0300 -2.8100 0.0000 N 0 0 0 0 0 0 0.8900 -2.3200 0.0000 C 0 0 0 0 0 0 0.8900 -1.3200 0.0000 C 0 0 0 0 0 0 0.0300 -0.8100 0.0000 C 0 0 0 0 0 0 0.0300 0.1900 0.0000 C 0 0 0 0 0 0 0.9000 0.6800 0.0000 C 0 0 0 0 0 0 0.9000 1.6800 0.0000 C 0 0 0 0 0 0 0.0300 2.2000 0.0000 C 0 0 0 0 0 0 -0.8400 1.6800 0.0000 C 0 0 0 0 0 0 -0.8400 0.6800 0.0000 C 0 0 0 0 0 0 1.7600 2.2000 0.0000 O 0 0 0 0 0 0 1.7600 3.1800 0.0000 C 0 0 0 0 0 0 1.7600 -0.8100 0.0000 C 0 0 0 0 0 0 2.6300 -1.3200 0.0000 C 0 0 0 0 0 0 2.6300 -2.3200 0.0000 C 0 0 0 0 0 0 1.7600 -2.8100 0.0000 C 0 0 0 0 0 0 3.4900 -0.8100 0.0000 C 0 0 0 0 0 0 3.4900 0.1900 0.0000 C 0 0 0 0 0 0 2.6200 0.6800 0.0000 C 0 0 0 0 0 0 1.7600 0.1900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 8 1 0 4 9 1 0 5 6 1 0 6 7 2 0 10 11 1 0 11 12 1 0 11 25 2 0 12 13 1 0 12 22 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 2 0 20 21 1 0 22 23 1 0 22 29 1 0 23 24 2 0 23 26 1 0 24 25 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (608) ST013414 > (608) C26H25NO2 > (608) 383.490051269531 > (608) > (608) 8 > (608) H > (608) 7 > (608) MyriaScreenII > (608) http://myriascreen.com/ > (608) C12=C(Nc3c(C1c1cc(OC)ccc1)c1c(cc3)cccc1)CC(CC2=O)(C)C > (608) 12-(3-methoxyphenyl)-9,9-dimethyl-7,8,9,10,12-pentahydrobenzo[a]acridin-11-one > (608) 3 > (608) 3 > (608) 2 > (608) -5.90998268127441 > (608) 6.76291370391846 > (608) 2 > (608) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.3700 -1.3200 0.0000 C 0 0 0 0 0 0 -0.3700 -2.3200 0.0000 C 0 0 0 0 0 0 -1.2200 -2.8200 0.0000 C 0 0 0 0 0 0 -2.0900 -2.3200 0.0000 C 0 0 0 0 0 0 -3.0900 -2.4700 0.0000 C 0 0 0 0 0 0 -2.6000 -3.1900 0.0000 C 0 0 0 0 0 0 -2.0900 -1.3200 0.0000 C 0 0 0 0 0 0 -1.2200 -0.8200 0.0000 C 0 0 0 0 0 0 -1.2200 0.1800 0.0000 O 0 0 0 0 0 0 0.4900 -2.8200 0.0000 N 0 0 0 0 0 0 1.3600 -2.3200 0.0000 C 0 0 0 0 0 0 1.3600 -1.3200 0.0000 C 0 0 0 0 0 0 0.4900 -0.8200 0.0000 C 0 0 0 0 0 0 0.4900 0.1800 0.0000 C 0 0 0 0 0 0 1.3600 0.6800 0.0000 C 0 0 0 0 0 0 1.3600 1.6800 0.0000 C 0 0 0 0 0 0 0.4900 2.1800 0.0000 C 0 0 0 0 0 0 -0.3700 1.6800 0.0000 C 0 0 0 0 0 0 -0.3700 0.6800 0.0000 C 0 0 0 0 0 0 2.2200 2.1800 0.0000 N 0 0 0 0 0 0 2.2200 3.1900 0.0000 O 0 0 0 0 0 0 3.0900 1.6800 0.0000 O 0 0 0 0 0 0 2.2200 -0.8200 0.0000 C 0 0 0 0 0 0 3.0900 -0.3200 0.0000 N 0 0 0 0 0 0 2.2200 -2.8200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 8 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 2 0 11 25 1 0 12 13 1 0 12 23 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 2 0 20 21 2 0 20 22 1 0 23 24 3 0 M CHG 2 20 1 22 -1 M END > (609) ST013434 > (609) C19H19N3O3 > (609) 337.378265380859 > (609) > (609) 8 > (609) A > (609) 8 > (609) MyriaScreenII > (609) http://myriascreen.com/ > (609) C12=C(NC(=C(C1c1cc([N+]([O-])=O)ccc1)C#N)C)CC(CC2=O)(C)C > (609) 2,7,7-trimethyl-4-(3-nitrophenyl)-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carbon itrile > (609) 6 > (609) 4 > (609) 1 > (609) -4.60952854156494 > (609) 3.87553668022156 > (609) 3 > (609) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -0.4800 -0.4200 0.0000 C 0 0 0 0 0 0 -0.9900 0.4500 0.0000 C 0 0 0 0 0 0 -1.9900 0.4500 0.0000 C 0 0 0 0 0 0 -2.5000 -0.3900 0.0000 C 0 0 0 0 0 0 -1.9900 -1.2700 0.0000 C 0 0 0 0 0 0 -0.9900 -1.2700 0.0000 C 0 0 0 0 0 0 -0.4600 -2.1600 0.0000 Br 0 0 0 0 0 0 -3.4900 -0.3900 0.0000 C 0 0 0 0 0 0 -0.4800 1.3300 0.0000 Br 0 0 0 0 0 0 0.5200 -0.4200 0.0000 N 0 0 0 0 0 0 1.0200 0.4500 0.0000 C 0 0 0 0 0 0 2.0200 0.4500 0.0000 C 0 0 0 0 0 0 2.5100 1.3000 0.0000 N 0 0 0 0 0 0 3.4900 1.3000 0.0000 C 0 0 0 0 0 0 2.0100 2.1600 0.0000 C 0 0 0 0 0 0 0.5200 1.3000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 1 0 13 14 1 0 13 15 1 0 M END > (610) ST013517 > (610) C11H14Br2N2O > (610) 350.053039550781 > (610) > (610) 8 > (610) B > (610) 8 > (610) MyriaScreenII > (610) http://myriascreen.com/ > (610) c1(NC(=O)CN(C)C)c(cc(C)cc1Br)Br > (610) N-(2,6-dibromo-4-methylphenyl)-2-(dimethylamino)acetamide > (610) 3 > (610) 4 > (610) 1 > (610) -3.82819199562073 > (610) 2.57699346542358 > (610) 1 > (610) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.7500 -0.8700 0.0000 C 0 0 0 0 0 0 -1.2400 -0.0200 0.0000 C 0 0 0 0 0 0 -2.2500 -0.0200 0.0000 C 0 0 0 0 0 0 -2.7300 -0.8700 0.0000 C 0 0 0 0 0 0 -3.7400 -0.8700 0.0000 C 0 0 0 0 0 0 -2.2400 -1.7300 0.0000 C 0 0 0 0 0 0 -1.2400 -1.7300 0.0000 C 0 0 0 0 0 0 -0.7500 -2.6000 0.0000 Br 0 0 0 0 0 0 -0.7500 0.8700 0.0000 Br 0 0 0 0 0 0 0.2600 -0.8700 0.0000 N 0 0 0 0 0 0 0.7500 -0.0200 0.0000 C 0 0 0 0 0 0 1.7600 -0.0200 0.0000 C 0 0 0 0 0 0 2.2600 0.8500 0.0000 N 0 0 0 0 0 0 3.2400 0.8500 0.0000 C 0 0 0 0 0 0 3.7400 1.7000 0.0000 C 0 0 0 0 0 0 3.2400 2.6000 0.0000 O 0 0 0 0 0 0 2.2600 2.6000 0.0000 C 0 0 0 0 0 0 1.7400 1.7000 0.0000 C 0 0 0 0 0 0 0.2400 0.8500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 10 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 10 11 1 0 11 12 1 0 11 19 2 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (611) ST013520 > (611) C13H16Br2N2O2 > (611) 392.09033203125 > (611) > (611) 8 > (611) C > (611) 8 > (611) MyriaScreenII > (611) http://myriascreen.com/ > (611) c1(NC(CN2CCOCC2)=O)c(cc(C)cc1Br)Br > (611) N-(2,6-dibromo-4-methylphenyl)-2-morpholin-4-ylacetamide > (611) 4 > (611) 4 > (611) 1 > (611) -3.85585498809814 > (611) 2.05772924423218 > (611) 2 > (611) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 5.1900 0.3400 0.0000 C 0 0 0 0 0 0 4.6900 -0.5300 0.0000 C 0 0 0 0 0 0 3.6900 -0.5300 0.0000 C 0 0 0 0 0 0 3.1800 0.3400 0.0000 C 0 0 0 0 0 0 2.1800 0.3400 0.0000 C 0 0 0 0 0 0 1.6800 1.1900 0.0000 O 0 0 0 0 0 0 1.6800 -0.5000 0.0000 O 0 0 0 0 0 0 0.6700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0900 -1.3200 0.0000 C 0 0 0 0 0 0 -0.8600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7000 -1.5100 0.0000 N 0 0 0 0 0 0 -2.5700 -1.0000 0.0000 C 0 0 0 0 0 0 -2.5700 0.0000 0.0000 C 0 0 0 0 0 0 -1.7000 0.5000 0.0000 C 0 0 0 0 0 0 -1.7000 1.5100 0.0000 C 0 0 0 0 0 0 -0.8600 0.0000 0.0000 N 0 0 0 0 0 0 0.0900 0.2900 0.0000 N 0 0 0 0 0 0 -3.4700 0.5000 0.0000 C 0 0 0 0 0 0 -4.3400 0.0000 0.0000 O 0 0 0 0 0 0 -4.3400 -1.0000 0.0000 C 0 0 0 0 0 0 -5.1900 -1.5100 0.0000 C 0 0 0 0 0 0 -3.4700 1.5100 0.0000 O 0 0 0 0 0 0 3.6900 1.2100 0.0000 C 0 0 0 0 0 0 4.6900 1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 24 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 23 2 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 2 0 10 11 1 0 10 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 16 1 0 16 17 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 1 0 23 24 1 0 M END > (612) ST013536 > (612) C17H15N3O4 > (612) 325.323913574219 > (612) > (612) 8 > (612) D > (612) 8 > (612) MyriaScreenII > (612) http://myriascreen.com/ > (612) c1ccc(C(Oc2nn3c(c2)ncc(c3C)C(=O)OCC)=O)cc1 > (612) 6-(ethoxycarbonyl)-7-methyl-8-hydropyrazolo[1,5-a]pyrimidin-2-yl benzoate > (612) 7 > (612) 4 > (612) 5 > (612) -4.49869346618652 > (612) 3.42588591575623 > (612) 4 > (612) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 29 0 0 0 0 0 0 0 0999 V2000 -0.2200 -2.2000 0.0000 C 0 0 0 0 0 0 -1.2200 -2.2000 0.0000 C 0 0 0 0 0 0 -1.7300 -3.0500 0.0000 N 0 0 0 0 0 0 -2.7500 -3.0500 0.0000 C 0 0 0 0 0 0 -3.2300 -2.2000 0.0000 C 0 0 0 0 0 0 -4.2500 -2.2000 0.0000 C 0 0 0 0 0 0 -4.7300 -3.0500 0.0000 C 0 0 0 0 0 0 -4.2500 -3.9300 0.0000 C 0 0 0 0 0 0 -3.2300 -3.9300 0.0000 C 0 0 0 0 0 0 -5.7500 -3.0500 0.0000 N 0 0 0 0 0 0 -6.2300 -3.9300 0.0000 O 0 0 0 0 0 0 -6.2300 -2.2000 0.0000 O 0 0 0 0 0 0 -2.7200 -1.3100 0.0000 Cl 0 0 0 0 0 0 0.2900 -1.3500 0.0000 N 0 0 0 0 0 0 1.2800 -1.3500 0.0000 C 0 0 0 0 0 0 1.7900 -0.4700 0.0000 C 0 0 0 0 0 0 1.2800 0.3800 0.0000 O 0 0 0 0 0 0 2.7800 -0.4700 0.0000 N 0 0 0 0 0 0 3.2900 0.3800 0.0000 C 0 0 0 0 0 0 4.2900 0.3800 0.0000 C 0 0 0 0 0 0 4.7900 1.2200 0.0000 C 0 0 0 0 0 0 4.2900 2.1100 0.0000 C 0 0 0 0 0 0 3.2900 2.1100 0.0000 C 0 0 0 0 0 0 2.7800 1.2200 0.0000 C 0 0 0 0 0 0 4.7500 2.9800 0.0000 N 0 0 0 0 0 0 5.6900 2.9900 0.0000 C 0 0 0 0 0 0 6.0800 2.0800 0.0000 C 0 0 0 0 0 0 6.2300 3.9300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 13 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 2 0 10 12 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 22 25 1 0 23 24 1 0 25 26 1 0 26 27 1 0 26 28 2 0 M CHG 2 10 1 12 -1 M END > (613) ST013574 > (613) C18H20ClN5O4 > (613) 405.840789794922 > (613) > (613) 8 > (613) E > (613) 8 > (613) MyriaScreenII > (613) http://myriascreen.com/ > (613) C(NCC(Nc1ccc(NC(=O)C)cc1)=O)CNc1ccc([N+]([O-])=O)cc1Cl > (613) N-[4-(acetylamino)phenyl]-2-({2-[(2-chloro-4-nitrophenyl)amino]ethyl}amino)ace tamide > (613) 9 > (613) 4 > (613) 5 > (613) -3.91174960136414 > (613) 1.42106878757477 > (613) 4 > (613) 4 $$$$ 12131116032D http://www.chemnavigator.com 27 28 0 0 0 0 0 0 0 0999 V2000 3.4900 3.0300 0.0000 C 0 0 0 0 0 0 4.4900 3.0300 0.0000 C 0 0 0 0 0 0 4.9800 2.1800 0.0000 C 0 0 0 0 0 0 4.4900 1.3200 0.0000 C 0 0 0 0 0 0 3.4900 1.3200 0.0000 C 0 0 0 0 0 0 3.0000 2.1800 0.0000 C 0 0 0 0 0 0 3.0000 0.4300 0.0000 N 0 0 0 0 0 0 2.0000 0.4300 0.0000 C 0 0 0 0 0 0 1.5100 -0.4300 0.0000 C 0 0 0 0 0 0 0.5100 -0.4300 0.0000 N 0 0 0 0 0 0 0.0200 -1.2800 0.0000 C 0 0 0 0 0 0 -0.9800 -1.2800 0.0000 C 0 0 0 0 0 0 -1.5000 -2.1700 0.0000 N 0 0 0 0 0 0 -2.5000 -2.1700 0.0000 C 0 0 0 0 0 0 -2.9900 -1.2800 0.0000 C 0 0 0 0 0 0 -3.9900 -1.2800 0.0000 C 0 0 0 0 0 0 -4.4800 -2.1700 0.0000 C 0 0 0 0 0 0 -3.9900 -3.0300 0.0000 C 0 0 0 0 0 0 -2.9900 -3.0300 0.0000 C 0 0 0 0 0 0 -5.4800 -2.1700 0.0000 N 0 0 0 0 0 0 -6.0000 -3.0300 0.0000 O 0 0 0 0 0 0 -6.0000 -1.2800 0.0000 O 0 0 0 0 0 0 -2.5000 -0.4300 0.0000 Cl 0 0 0 0 0 0 1.5100 1.3200 0.0000 O 0 0 0 0 0 0 5.0100 0.4700 0.0000 N 0 0 0 0 0 0 6.0000 0.4100 0.0000 O 0 0 0 0 0 0 4.6000 -0.4500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 25 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 24 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 23 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 2 0 20 22 1 0 25 26 2 0 25 27 1 0 M CHG 4 20 1 22 -1 25 1 27 -1 M END > (614) ST013575 > (614) C16H16ClN5O5 > (614) 393.786437988281 > (614) > (614) 8 > (614) F > (614) 8 > (614) MyriaScreenII > (614) http://myriascreen.com/ > (614) c1ccc([N+]([O-])=O)c(NC(=O)CNCCNc2c(cc([N+]([O-])=O)cc2)Cl)c1 > (614) 2-({2-[(2-chloro-4-nitrophenyl)amino]ethyl}amino)-N-(2-nitrophenyl)acetamide > (614) 10 > (614) 4 > (614) 5 > (614) -4.03013896942139 > (614) 2.18620634078979 > (614) 5 > (614) 3 $$$$ 12131116032D http://www.chemnavigator.com 30 31 0 0 0 0 0 0 0 0999 V2000 -1.1700 -1.7200 0.0000 C 0 0 0 0 0 0 -1.6800 -0.8600 0.0000 C 0 0 0 0 0 0 -2.6900 -0.8900 0.0000 N 0 0 0 0 0 0 -3.2100 -0.0300 0.0000 C 0 0 0 0 0 0 -2.7100 0.8500 0.0000 C 0 0 0 0 0 0 -3.2200 1.7000 0.0000 C 0 0 0 0 0 0 -4.2300 1.6700 0.0000 C 0 0 0 0 0 0 -4.7300 0.8100 0.0000 C 0 0 0 0 0 0 -4.2100 -0.0500 0.0000 C 0 0 0 0 0 0 -4.7400 2.5300 0.0000 N 0 0 0 0 0 0 -5.7600 2.5000 0.0000 O 0 0 0 0 0 0 -4.2500 3.4100 0.0000 O 0 0 0 0 0 0 -1.7000 0.8800 0.0000 Cl 0 0 0 0 0 0 -0.2000 -1.7200 0.0000 N 0 0 0 0 0 0 0.3200 -2.5700 0.0000 C 0 0 0 0 0 0 1.3100 -2.5600 0.0000 C 0 0 0 0 0 0 1.8300 -3.4100 0.0000 O 0 0 0 0 0 0 1.8000 -1.6800 0.0000 N 0 0 0 0 0 0 1.2900 -0.8200 0.0000 N 0 0 0 0 0 0 1.7500 0.0400 0.0000 C 0 0 0 0 0 0 2.7600 0.0600 0.0000 C 0 0 0 0 0 0 3.2500 0.9300 0.0000 C 0 0 0 0 0 0 4.2500 0.9600 0.0000 C 0 0 0 0 0 0 4.7300 0.0800 0.0000 C 0 0 0 0 0 0 4.2400 -0.8100 0.0000 C 0 0 0 0 0 0 3.2700 -0.8100 0.0000 C 0 0 0 0 0 0 4.7400 1.8200 0.0000 N 0 0 0 0 0 0 4.2200 2.7000 0.0000 O 0 0 0 0 0 0 5.7600 1.8500 0.0000 O 0 0 0 0 0 0 1.2400 0.8900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 13 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 2 0 10 12 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 30 2 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 23 27 1 0 24 25 1 0 25 26 2 0 27 28 2 0 27 29 1 0 M CHG 4 10 1 12 -1 27 1 29 -1 M END > (615) ST013578 > (615) C17H17ClN6O6 > (615) 436.8115234375 > (615) > (615) 8 > (615) G > (615) 8 > (615) MyriaScreenII > (615) http://myriascreen.com/ > (615) C(NCC(NNC(c1cc([N+]([O-])=O)ccc1)=O)=O)CNc1ccc([N+]([O-])=O)cc1Cl > (615) 2-({2-[(2-chloro-4-nitrophenyl)amino]ethyl}amino)-N-[(3-nitrophenyl)carbonylam ino]acetamide > (615) 12 > (615) 4 > (615) 7 > (615) -3.7397940158844 > (615) 1.05610060691833 > (615) 6 > (615) 4 $$$$ 12131116032D http://www.chemnavigator.com 32 34 0 0 0 0 0 0 0 0999 V2000 6.2200 -0.7500 0.0000 C 0 0 0 0 0 0 5.7100 0.1100 0.0000 C 0 0 0 0 0 0 4.7000 0.1000 0.0000 C 0 0 0 0 0 0 4.2100 -0.7800 0.0000 C 0 0 0 0 0 0 3.2300 -0.7900 0.0000 C 0 0 0 0 0 0 2.7200 0.0500 0.0000 N 0 0 0 0 0 0 1.7200 0.0100 0.0000 C 0 0 0 0 0 0 1.2300 -0.8600 0.0000 C 0 0 0 0 0 0 0.2300 -0.8600 0.0000 N 0 0 0 0 0 0 -0.2600 -1.7400 0.0000 C 0 0 0 0 0 0 -1.2500 -1.7800 0.0000 C 0 0 0 0 0 0 -1.7400 -2.6500 0.0000 N 0 0 0 0 0 0 -2.7400 -2.6900 0.0000 C 0 0 0 0 0 0 -3.2300 -1.8500 0.0000 C 0 0 0 0 0 0 -4.2200 -1.8100 0.0000 C 0 0 0 0 0 0 -4.7400 -2.6900 0.0000 C 0 0 0 0 0 0 -4.2200 -3.5300 0.0000 C 0 0 0 0 0 0 -3.2500 -3.5300 0.0000 C 0 0 0 0 0 0 -5.7300 -2.6900 0.0000 N 0 0 0 0 0 0 -6.2200 -3.5300 0.0000 O 0 0 0 0 0 0 -6.2200 -1.8100 0.0000 O 0 0 0 0 0 0 -2.6900 -0.9700 0.0000 Cl 0 0 0 0 0 0 1.7400 -1.7000 0.0000 O 0 0 0 0 0 0 3.2000 0.9300 0.0000 C 0 0 0 0 0 0 2.6900 1.7800 0.0000 C 0 0 0 0 0 0 3.1800 2.6700 0.0000 C 0 0 0 0 0 0 2.6700 3.5300 0.0000 C 0 0 0 0 0 0 1.6400 3.5200 0.0000 C 0 0 0 0 0 0 1.1600 2.6300 0.0000 C 0 0 0 0 0 0 1.6800 1.7700 0.0000 C 0 0 0 0 0 0 4.7200 -1.6400 0.0000 C 0 0 0 0 0 0 5.7400 -1.6300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 32 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 31 1 0 5 6 1 0 6 7 1 0 6 24 1 0 7 8 1 0 8 9 1 0 8 23 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 22 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 2 0 19 21 1 0 24 25 1 0 25 26 1 0 25 30 2 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 31 32 2 0 M CHG 2 19 1 21 -1 M END > (616) ST013581 > (616) C24H25ClN4O3 > (616) 452.940368652344 > (616) > (616) 8 > (616) H > (616) 8 > (616) MyriaScreenII > (616) http://myriascreen.com/ > (616) c1ccc(CN(CC(NCCNc2ccc([N+]([O-])=O)cc2Cl)=O)Cc2ccccc2)cc1 > (616) 2-[bisbenzylamino]-N-{2-[(2-chloro-4-nitrophenyl)amino]ethyl}acetamide > (616) 7 > (616) 4 > (616) 6 > (616) -5.47632455825806 > (616) 4.99894666671753 > (616) 3 > (616) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -3.4700 1.7300 0.0000 C 0 0 0 0 0 0 -3.4700 0.7400 0.0000 C 0 0 0 0 0 0 -2.6000 0.2300 0.0000 C 0 0 0 0 0 0 -1.7400 0.7400 0.0000 C 0 0 0 0 0 0 -1.7400 1.7400 0.0000 C 0 0 0 0 0 0 -2.6100 2.2400 0.0000 C 0 0 0 0 0 0 -0.8800 2.2400 0.0000 N 0 0 0 0 0 0 -0.8600 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.7400 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7600 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.7400 0.0000 C 0 0 0 0 0 0 2.5800 0.2600 0.0000 C 0 0 0 0 0 0 1.7100 0.7600 0.0000 C 0 0 0 0 0 0 3.4700 -1.2300 0.0000 O 0 0 0 0 0 0 3.4700 -2.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 M END > (617) ST013750 > (617) C14H16N2O > (617) 228.293914794922 > (617) > (617) 8 > (617) A > (617) 9 > (617) MyriaScreenII > (617) http://myriascreen.com/ > (617) c1ccc(NCc2ccc(cc2)OC)c(N)c1 > (617) (2-aminophenyl)[(4-methoxyphenyl)methyl]amine > (617) 3 > (617) 4 > (617) 1 > (617) -3.92349863052368 > (617) 3.41541600227356 > (617) 1 > (617) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 4.2200 -0.3000 0.0000 C 0 0 0 0 0 0 3.3800 1.0100 0.0000 C 0 0 0 0 0 0 2.6200 0.5300 0.0000 C 0 0 0 0 0 0 1.7600 1.0100 0.0000 C 0 0 0 0 0 0 0.9200 0.5200 0.0000 N 0 0 0 0 0 0 0.0500 1.0100 0.0000 C 0 0 0 0 0 0 -0.8000 0.5100 0.0000 C 0 0 0 0 0 0 -0.8000 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9800 0.0000 C 0 0 0 0 0 0 -2.5200 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5200 0.5100 0.0000 C 0 0 0 0 0 0 -1.6600 1.0000 0.0000 C 0 0 0 0 0 0 -3.3700 -0.9800 0.0000 N 0 0 0 0 0 0 -3.3700 -1.9800 0.0000 O 0 0 0 0 0 0 -4.2200 -0.4900 0.0000 O 0 0 0 0 0 0 0.0500 1.9800 0.0000 O 0 0 0 0 0 0 2.6600 -0.3700 0.0000 O 0 0 0 0 0 0 3.4600 -0.8000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 1 0 2 3 1 0 3 4 1 0 3 17 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 16 2 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 2 0 13 15 1 0 17 18 1 0 M CHG 2 13 1 15 -1 M END > (618) ST013807 > (618) C12H14N2O4 > (618) 250.254241943359 > (618) > (618) 8 > (618) B > (618) 9 > (618) MyriaScreenII > (618) http://myriascreen.com/ > (618) C1CC(OC1)CNC(c1ccc([N+]([O-])=O)cc1)=O > (618) (4-nitrophenyl)-N-(oxolan-2-ylmethyl)carboxamide > (618) 6 > (618) 4 > (618) 2 > (618) -3.48835468292236 > (618) 1.70669257640839 > (618) 4 > (618) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1100 0.8000 0.0000 C 0 0 0 0 0 0 -1.1000 0.8000 0.0000 S 0 0 0 0 0 0 -0.6100 -0.0600 0.0000 C 0 0 0 0 0 0 0.3900 -0.0600 0.0000 C 0 0 0 0 0 0 0.9000 0.8000 0.0000 O 0 0 0 0 0 0 0.9000 -0.9300 0.0000 N 0 0 0 0 0 0 1.8800 -0.9300 0.0000 C 0 0 0 0 0 0 2.3800 -0.0600 0.0000 C 0 0 0 0 0 0 3.3800 -0.0600 0.0000 C 0 0 0 0 0 0 3.8800 -0.9300 0.0000 C 0 0 0 0 0 0 3.3800 -1.8000 0.0000 C 0 0 0 0 0 0 2.3800 -1.8000 0.0000 C 0 0 0 0 0 0 4.8800 -0.9300 0.0000 N 0 0 0 0 0 0 5.3800 -0.0600 0.0000 O 0 0 0 0 0 0 5.3800 -1.8000 0.0000 O 0 0 0 0 0 0 -2.7000 -0.0200 0.0000 N 0 0 0 0 0 0 -3.6600 0.3000 0.0000 C 0 0 0 0 0 0 -4.5200 -0.2100 0.0000 C 0 0 0 0 0 0 -5.3800 0.3000 0.0000 C 0 0 0 0 0 0 -5.3800 1.2900 0.0000 C 0 0 0 0 0 0 -4.5200 1.8000 0.0000 C 0 0 0 0 0 0 -3.6600 1.3000 0.0000 C 0 0 0 0 0 0 -2.7000 1.6200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 23 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 2 0 13 15 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M CHG 2 13 1 15 -1 M END > (619) ST013829 > (619) C15H12N4O3S > (619) 328.351440429688 > (619) > (619) 8 > (619) C > (619) 9 > (619) MyriaScreenII > (619) http://myriascreen.com/ > (619) c1(nc2ccccc2[nH]1)SCC(Nc1ccc([N+]([O-])=O)cc1)=O > (619) 2-benzimidazol-2-ylthio-N-(4-nitrophenyl)acetamide > (619) 7 > (619) 4 > (619) 2 > (619) -4.43263864517212 > (619) 3.95625901222229 > (619) 3 > (619) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -4.2700 -0.8500 0.0000 C 0 0 0 0 0 0 -3.3800 -1.3400 0.0000 C 0 0 0 0 0 0 -3.0400 -2.2700 0.0000 C 0 0 0 0 0 0 -3.3800 -3.2100 0.0000 C 0 0 0 0 0 0 -4.3600 -3.4000 0.0000 O 0 0 0 0 0 0 -2.7300 -3.9800 0.0000 O 0 0 0 0 0 0 -3.7900 0.0200 0.0000 C 0 0 0 0 0 0 -4.3100 0.8700 0.0000 C 0 0 0 0 0 0 -3.8400 1.7500 0.0000 C 0 0 0 0 0 0 -2.8400 1.7800 0.0000 C 0 0 0 0 0 0 -2.3100 0.9200 0.0000 C 0 0 0 0 0 0 -2.7900 0.0400 0.0000 C 0 0 0 0 0 0 -2.3600 2.6600 0.0000 O 0 0 0 0 0 0 -5.1500 -0.3800 0.0000 C 0 0 0 0 0 0 -6.0000 -0.9100 0.0000 C 0 0 0 0 0 0 -6.8700 -0.4500 0.0000 C 0 0 0 0 0 0 -6.9200 0.5600 0.0000 C 0 0 0 0 0 0 -6.0700 1.0800 0.0000 C 0 0 0 0 0 0 -5.1900 0.6200 0.0000 C 0 0 0 0 0 0 -7.8000 1.0200 0.0000 O 0 0 0 0 0 0 -4.7400 -1.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 14 1 0 1 21 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 M END > (620) ST013888 > (620) C17H18O4 > (620) 286.327514648438 > (620) > (620) 8 > (620) D > (620) 9 > (620) MyriaScreenII > (620) http://myriascreen.com/ > (620) C(CCC(=O)O)(c1ccc(cc1)O)(c1ccc(O)cc1)C > (620) 4,4-bis(4-hydroxyphenyl)pentanoic acid > (620) 4 > (620) 4 > (620) 6 > (620) -4.18446445465088 > (620) 4.22684526443481 > (620) 4 > (620) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.3100 -0.1900 0.0000 C 0 0 0 0 0 0 -0.4400 0.3200 0.0000 C 0 0 0 0 0 0 -0.4400 1.3100 0.0000 C 0 0 0 0 0 0 -1.3100 1.8000 0.0000 C 0 0 0 0 0 0 -2.1700 1.3100 0.0000 C 0 0 0 0 0 0 -3.0400 1.8200 0.0000 C 0 0 0 0 0 0 -2.5300 2.6900 0.0000 F 0 0 0 0 0 0 -3.5500 0.9600 0.0000 F 0 0 0 0 0 0 -3.9100 2.3300 0.0000 F 0 0 0 0 0 0 -2.1700 0.3200 0.0000 C 0 0 0 0 0 0 0.4300 -0.1900 0.0000 N 0 0 0 0 0 0 1.2900 0.3200 0.0000 C 0 0 0 0 0 0 2.1600 -0.1900 0.0000 C 0 0 0 0 0 0 2.1600 -1.1800 0.0000 C 0 0 0 0 0 0 1.2900 -1.6700 0.0000 C 0 0 0 0 0 0 0.4300 -1.1800 0.0000 C 0 0 0 0 0 0 3.0400 -1.6900 0.0000 C 0 0 0 0 0 0 3.9100 -1.1800 0.0000 O 0 0 0 0 0 0 3.0400 -2.6900 0.0000 N 0 0 0 0 0 0 -1.3100 -1.1800 0.0000 N 0 0 0 0 0 0 -0.4400 -1.6700 0.0000 O 0 0 0 0 0 0 -2.1700 -1.6700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 20 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 1 0 6 8 1 0 6 9 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 2 0 17 19 1 0 20 21 2 0 20 22 1 0 M CHG 2 20 1 22 -1 M END > (621) ST013956 > (621) C13H14F3N3O3 > (621) 317.267791748047 > (621) > (621) 8 > (621) E > (621) 9 > (621) MyriaScreenII > (621) http://myriascreen.com/ > (621) c1([N+]([O-])=O)c(N2CCC(C(=O)N)CC2)ccc(C(F)(F)F)c1 > (621) 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide > (621) 6 > (621) 4 > (621) 1 > (621) -3.61840081214905 > (621) 2.06458353996277 > (621) 3 > (621) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.5600 -0.3400 0.0000 C 0 0 0 0 0 0 0.3800 0.0100 0.0000 C 0 0 0 0 0 0 0.5600 1.0000 0.0000 C 0 0 0 0 0 0 1.5000 1.3300 0.0000 C 0 0 0 0 0 0 2.2500 0.6900 0.0000 C 0 0 0 0 0 0 3.2200 1.0300 0.0000 C 0 0 0 0 0 0 2.0800 -0.2800 0.0000 C 0 0 0 0 0 0 1.1400 -0.6300 0.0000 C 0 0 0 0 0 0 -0.7500 -1.3300 0.0000 O 0 0 0 0 0 0 -1.3300 0.2900 0.0000 N 0 0 0 0 0 0 -2.2600 -0.0300 0.0000 C 0 0 0 0 0 0 -1.9200 -0.9600 0.0000 C 0 0 0 0 0 0 -3.2200 -0.3600 0.0000 C 0 0 0 0 0 0 -2.6100 0.9100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 M END > (622) ST013969 > (622) C12H17NO > (622) 191.27311706543 > (622) > (622) 8 > (622) F > (622) 9 > (622) MyriaScreenII > (622) http://myriascreen.com/ > (622) C(NC(C)(C)C)(c1ccc(cc1)C)=O > (622) N-(tert-butyl)(4-methylphenyl)carboxamide > (622) 2 > (622) 4 > (622) 0 > (622) -3.97216606140137 > (622) 3.73492193222046 > (622) 1 > (622) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 1.2800 -1.2200 0.0000 C 0 0 0 0 0 0 1.2800 -2.2300 0.0000 C 0 0 0 0 0 0 2.1500 -2.7200 0.0000 C 0 0 0 0 0 0 3.0700 -2.3100 0.0000 Br 0 0 0 0 0 0 1.9200 -3.7000 0.0000 S 0 0 0 0 0 0 0.9400 -3.7900 0.0000 C 0 0 0 0 0 0 0.5500 -2.8900 0.0000 C 0 0 0 0 0 0 0.4200 0.2900 0.0000 C 0 0 0 0 0 0 1.3000 0.7900 0.0000 O 0 0 0 0 0 0 -0.4300 0.7900 0.0000 O 0 0 0 0 0 0 -0.4500 1.7900 0.0000 C 0 0 0 0 0 0 -1.3200 2.2900 0.0000 C 0 0 0 0 0 0 -1.3200 3.2900 0.0000 C 0 0 0 0 0 0 -2.2100 3.7900 0.0000 C 0 0 0 0 0 0 -3.0700 3.2900 0.0000 C 0 0 0 0 0 0 -3.0700 2.2900 0.0000 C 0 0 0 0 0 0 -2.2100 1.7900 0.0000 C 0 0 0 0 0 0 -0.4500 -1.2200 0.0000 C 0 0 0 0 0 0 -1.3200 -1.7200 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 9 1 0 1 19 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 3 0 M END > (623) ST013988 > (623) C15H10BrNO2S > (623) 348.219940185547 > (623) > (623) 8 > (623) G > (623) 9 > (623) MyriaScreenII > (623) http://myriascreen.com/ > (623) C(=C\c1c(scc1)Br)(/C(OCc1ccccc1)=O)C#N > (623) phenylmethyl (2E)-3-(2-bromo(3-thienyl))-2-cyanoprop-2-enoate > (623) 3 > (623) 4 > (623) 4 > (623) -4.66226530075073 > (623) 4.48318147659302 > (623) 2 > (623) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.9700 -0.1500 0.0000 C 0 0 0 0 0 0 0.1900 0.4300 0.0000 C 0 0 0 0 0 0 0.2800 1.4300 0.0000 C 0 0 0 0 0 0 1.1800 1.8400 0.0000 C 0 0 0 0 0 0 2.0200 1.2500 0.0000 C 0 0 0 0 0 0 2.9600 1.6600 0.0000 N 0 0 0 0 0 0 1.9100 0.2600 0.0000 O 0 0 0 0 0 0 1.2700 2.8500 0.0000 C 0 0 0 0 0 0 1.3600 3.8400 0.0000 N 0 0 0 0 0 0 -0.5100 2.0100 0.0000 C 0 0 0 0 0 0 -1.4400 1.6000 0.0000 C 0 0 0 0 0 0 -2.2300 2.1800 0.0000 C 0 0 0 0 0 0 -2.1400 3.1800 0.0000 C 0 0 0 0 0 0 -1.2400 3.5800 0.0000 C 0 0 0 0 0 0 -0.4200 3.0000 0.0000 C 0 0 0 0 0 0 -2.9600 3.7600 0.0000 F 0 0 0 0 0 0 -0.6300 -0.1500 0.0000 N 0 0 0 0 0 0 -0.3100 -1.1100 0.0000 C 0 0 0 0 0 0 -0.9200 -1.9200 0.0000 C 0 0 0 0 0 0 -1.9100 -1.8400 0.0000 O 0 0 0 0 0 0 -0.5100 -2.8500 0.0000 O 0 0 0 0 0 0 0.4800 -2.9400 0.0000 C 0 0 0 0 0 0 0.8900 -3.8400 0.0000 C 0 0 0 0 0 0 0.6800 -1.0800 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 24 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 17 18 2 0 18 19 1 0 18 24 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 M END > (624) ST013997 > (624) C16H13FN4O3 > (624) 328.302795410156 > (624) > (624) 8 > (624) H > (624) 9 > (624) MyriaScreenII > (624) http://myriascreen.com/ > (624) c12c(nc([nH]1)C(=O)OCC)C(c1ccc(cc1)F)C(=C(O2)N)C#N > (624) ethyl 5-amino-6-cyano-7-(4-fluorophenyl)-7H-pyrano[3,2-d]imidazole-2-carboxyla te > (624) 7 > (624) 4 > (624) 3 > (624) -3.56907677650452 > (624) 1.32922720909119 > (624) 3 > (624) 3 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 1.4300 -1.8200 0.0000 C 0 0 0 0 0 0 0.6000 -1.2300 0.0000 C 0 0 0 0 0 0 0.6800 -0.2400 0.0000 C 0 0 0 0 0 0 1.6200 0.2000 0.0000 C 0 0 0 0 0 0 2.4500 -0.4300 0.0000 C 0 0 0 0 0 0 3.4000 -0.0400 0.0000 N 0 0 0 0 0 0 2.3100 -1.4100 0.0000 O 0 0 0 0 0 0 1.6600 1.1900 0.0000 C 0 0 0 0 0 0 1.7600 2.2100 0.0000 N 0 0 0 0 0 0 -0.1300 0.3500 0.0000 C 0 0 0 0 0 0 0.2500 1.3100 0.0000 C 0 0 0 0 0 0 -0.3800 2.1000 0.0000 C 0 0 0 0 0 0 -1.3800 1.9000 0.0000 C 0 0 0 0 0 0 -1.7500 0.9800 0.0000 C 0 0 0 0 0 0 -1.1100 0.2000 0.0000 C 0 0 0 0 0 0 -2.0600 2.6500 0.0000 O 0 0 0 0 0 0 -1.7500 3.6100 0.0000 C 0 0 0 0 0 0 -2.4200 4.3700 0.0000 C 0 0 0 0 0 0 -3.4000 4.1700 0.0000 N 0 0 0 0 0 0 -2.0900 5.2900 0.0000 O 0 0 0 0 0 0 -0.1800 -1.8200 0.0000 N 0 0 0 0 0 0 0.1300 -2.7600 0.0000 C 0 0 0 0 0 0 -0.4200 -3.5700 0.0000 C 0 0 0 0 0 0 -1.4200 -3.5100 0.0000 C 0 0 0 0 0 0 -1.9600 -4.3100 0.0000 C 0 0 0 0 0 0 -1.5400 -5.2100 0.0000 C 0 0 0 0 0 0 -0.5400 -5.2900 0.0000 C 0 0 0 0 0 0 0.0000 -4.4700 0.0000 C 0 0 0 0 0 0 1.1100 -2.7300 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 29 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 2 0 21 22 2 0 22 23 1 0 22 29 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (625) ST014001 > (625) C21H17N5O3 > (625) 387.397888183594 > (625) > (625) 8 > (625) A > (625) 10 > (625) MyriaScreenII > (625) http://myriascreen.com/ > (625) c12c(nc([nH]1)c1ccccc1)C(c1ccc(OCC(=O)N)cc1)C(=C(O2)N)C#N > (625) 2-[4-(5-amino-6-cyano-2-phenyl-7H-pyrano[3,2-d]imidazol-7-yl)phenoxy]acetamide > (625) 8 > (625) 4 > (625) 2 > (625) -3.815110206604 > (625) 1.36922860145569 > (625) 3 > (625) 5 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.1300 1.0400 0.0000 C 0 0 0 0 0 0 -0.6500 0.4000 0.0000 C 0 0 0 0 0 0 -0.2900 -0.5400 0.0000 C 0 0 0 0 0 0 -0.9000 -1.3300 0.0000 N 0 0 0 0 0 0 -0.5300 -2.2700 0.0000 C 0 0 0 0 0 0 0.4600 -2.4200 0.0000 C 0 0 0 0 0 0 0.8300 -3.3400 0.0000 C 0 0 0 0 0 0 0.2200 -4.1300 0.0000 C 0 0 0 0 0 0 -0.7600 -3.9800 0.0000 C 0 0 0 0 0 0 -1.1400 -3.0600 0.0000 C 0 0 0 0 0 0 0.7200 -0.4700 0.0000 S 0 0 0 0 0 0 0.9700 0.4900 0.0000 C 0 0 0 0 0 0 1.9100 0.8400 0.0000 N 0 0 0 0 0 0 -1.6200 0.6700 0.0000 C 0 0 0 0 0 0 -2.6100 0.9300 0.0000 N 0 0 0 0 0 0 0.0700 2.0200 0.0000 C 0 0 0 0 0 0 -0.8100 2.4900 0.0000 C 0 0 0 0 0 0 -0.8500 3.4700 0.0000 C 0 0 0 0 0 0 -1.7300 3.9100 0.0000 C 0 0 0 0 0 0 -2.5900 3.3800 0.0000 C 0 0 0 0 0 0 -2.5500 2.3900 0.0000 C 0 0 0 0 0 0 -1.6700 1.9300 0.0000 C 0 0 0 0 0 0 0.9000 2.5800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 16 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 11 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 12 13 1 0 14 15 3 0 16 17 1 0 16 23 2 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (626) ST014019 > (626) C18H13N3OS > (626) 319.386840820313 > (626) > (626) 8 > (626) B > (626) 10 > (626) MyriaScreenII > (626) http://myriascreen.com/ > (626) c1(c(c(Nc2ccccc2)sc1N)C#N)C(=O)c1ccccc1 > (626) 5-amino-2-(phenylamino)-4-(phenylcarbonyl)thiophene-3-carbonitrile > (626) 4 > (626) 4 > (626) 1 > (626) -4.16862821578979 > (626) 2.84129166603088 > (626) 1 > (626) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 0.1600 -0.8500 0.0000 C 0 0 0 0 0 0 1.1400 -0.6500 0.0000 C 0 0 0 0 0 0 1.7800 -1.4200 0.0000 C 0 0 0 0 0 0 2.4700 -2.1900 0.0000 N 0 0 0 0 0 0 1.4600 0.3200 0.0000 C 0 0 0 0 0 0 1.8300 1.3400 0.0000 N 0 0 0 0 0 0 -0.4900 -0.1200 0.0000 S 0 0 0 0 0 0 -0.1600 0.8500 0.0000 C 0 0 0 0 0 0 -0.8500 1.5800 0.0000 C 0 0 0 0 0 0 -1.8200 1.3800 0.0000 C 0 0 0 0 0 0 -2.4700 2.1500 0.0000 C 0 0 0 0 0 0 -2.1500 3.0300 0.0000 C 0 0 0 0 0 0 -1.1800 3.2400 0.0000 C 0 0 0 0 0 0 -0.4900 2.5100 0.0000 C 0 0 0 0 0 0 -0.8500 4.1700 0.0000 F 0 0 0 0 0 0 -0.1600 -1.7800 0.0000 N 0 0 0 0 0 0 0.4900 -2.5100 0.0000 C 0 0 0 0 0 0 0.2100 -3.4800 0.0000 C 0 0 0 0 0 0 0.8500 -4.1700 0.0000 C 0 0 0 0 0 0 1.8300 -3.9700 0.0000 C 0 0 0 0 0 0 2.1100 -3.0400 0.0000 C 0 0 0 0 0 0 1.4600 -2.3100 0.0000 C 0 0 0 0 0 0 -0.8500 -3.7300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 16 1 0 2 3 1 0 2 5 1 0 3 4 3 0 5 6 3 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 23 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (627) ST014024 > (627) C18H14FN3S > (627) 323.393768310547 > (627) > (627) 8 > (627) C > (627) 10 > (627) MyriaScreenII > (627) http://myriascreen.com/ > (627) C(=C(/C#N)C#N)(/Nc1c(C)cccc1)SCc1cc(F)ccc1 > (627) {[(3-fluorophenyl)methylthio][(2-methylphenyl)amino]methylene}methane-1,1-dica rbonitrile > (627) 3 > (627) 4 > (627) 3 > (627) -4.56023073196411 > (627) 3.8659999370575 > (627) 0 > (627) 1 $$$$ 12131116032D http://www.chemnavigator.com 35 37 0 0 0 0 0 0 0 0999 V2000 0.0100 -4.7600 0.0000 C 0 0 0 0 0 0 0.0100 -3.7400 0.0000 C 0 0 0 0 0 0 0.8700 -3.2400 0.0000 C 0 0 0 0 0 0 1.7300 -3.7600 0.0000 C 0 0 0 0 0 0 1.7300 -4.7300 0.0000 C 0 0 0 0 0 0 2.6200 -5.2200 0.0000 N 0 0 0 0 0 0 0.8700 -5.2500 0.0000 O 0 0 0 0 0 0 2.6200 -3.2700 0.0000 C 0 0 0 0 0 0 3.5000 -2.8000 0.0000 N 0 0 0 0 0 0 0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 0.0100 -1.7300 0.0000 C 0 0 0 0 0 0 0.0100 -0.7200 0.0000 C 0 0 0 0 0 0 0.8700 -0.2400 0.0000 C 0 0 0 0 0 0 1.7300 -0.7400 0.0000 C 0 0 0 0 0 0 1.7300 -1.7600 0.0000 C 0 0 0 0 0 0 0.8700 0.7700 0.0000 O 0 0 0 0 0 0 0.0100 1.2600 0.0000 C 0 0 0 0 0 0 0.0100 2.2600 0.0000 C 0 0 0 0 0 0 0.8700 2.7800 0.0000 C 0 0 0 0 0 0 0.8700 3.8000 0.0000 N 0 0 0 0 0 0 -0.0100 4.2900 0.0000 C 0 0 0 0 0 0 -0.0100 5.2800 0.0000 C 0 0 0 0 0 0 1.7300 2.2800 0.0000 N 0 0 0 0 0 0 2.5900 2.7800 0.0000 C 0 0 0 0 0 0 3.4800 2.2800 0.0000 C 0 0 0 0 0 0 -0.8400 2.7500 0.0000 O 0 0 0 0 0 0 -0.8400 -0.1400 0.0000 O 0 0 0 0 0 0 -0.8000 0.8500 0.0000 C 0 0 0 0 0 0 -0.9500 -3.4500 0.0000 N 0 0 0 0 0 0 -1.5000 -4.2600 0.0000 C 0 0 0 0 0 0 -2.5200 -4.2600 0.0000 C 0 0 0 0 0 0 -2.4900 -5.2800 0.0000 F 0 0 0 0 0 0 -3.5000 -4.2800 0.0000 F 0 0 0 0 0 0 -2.5200 -3.2700 0.0000 F 0 0 0 0 0 0 -0.9500 -5.0400 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 35 1 0 2 3 1 0 2 29 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 27 1 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 26 2 0 19 20 1 0 19 23 1 0 20 21 1 0 21 22 1 0 23 24 1 0 24 25 1 0 27 28 1 0 29 30 2 0 30 31 1 0 30 35 1 0 31 32 1 0 31 33 1 0 31 34 1 0 M END > (628) ST014055 > (628) C22H25F3N6O4 > (628) 494.473754882813 > (628) > (628) 8 > (628) D > (628) 10 > (628) MyriaScreenII > (628) http://myriascreen.com/ > (628) c12c(nc([nH]1)C(F)(F)F)C(c1cc(OC)c(cc1)OCC(C(NCC)NCC)=O)C(=C(O2)N)C#N > (628) 5-amino-7-{4-[3,3-bis(ethylamino)-2-oxopropoxy]-3-methoxyphenyl}-2-(trifluorom ethyl)-7H-pyrano[3,2-d]imidazole-6-carbonitrile > (628) 10 > (628) 4 > (628) 10 > (628) -3.75490164756775 > (628) 0.231971710920334 > (628) 4 > (628) 5 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 1.3400 -2.5200 0.0000 C 0 0 0 0 0 0 1.3400 -3.5100 0.0000 C 0 0 0 0 0 0 2.2400 -3.9900 0.0000 N 0 0 0 0 0 0 0.4800 -4.0200 0.0000 O 0 0 0 0 0 0 -0.3900 -3.5100 0.0000 C 0 0 0 0 0 0 -0.3900 -2.5000 0.0000 C 0 0 0 0 0 0 0.4800 -2.0200 0.0000 C 0 0 0 0 0 0 0.5100 -1.0000 0.0000 C 0 0 0 0 0 0 1.3700 -0.5200 0.0000 C 0 0 0 0 0 0 1.3700 0.4600 0.0000 C 0 0 0 0 0 0 0.5100 0.9800 0.0000 C 0 0 0 0 0 0 -0.3300 0.5000 0.0000 C 0 0 0 0 0 0 -0.3600 -0.4900 0.0000 C 0 0 0 0 0 0 0.5100 1.9600 0.0000 O 0 0 0 0 0 0 -0.3600 2.4700 0.0000 C 0 0 0 0 0 0 -0.3600 3.4600 0.0000 C 0 0 0 0 0 0 -0.3900 4.4400 0.0000 N 0 0 0 0 0 0 2.2700 0.9800 0.0000 O 0 0 0 0 0 0 3.1100 0.4400 0.0000 C 0 0 0 0 0 0 -1.2600 -2.0200 0.0000 C 0 0 0 0 0 0 -2.1200 -2.5200 0.0000 C 0 0 0 0 0 0 -2.1200 -3.5100 0.0000 C 0 0 0 0 0 0 -2.4800 -4.4400 0.0000 C 0 0 0 0 0 0 -1.2600 -4.0200 0.0000 C 0 0 0 0 0 0 -3.1100 -3.3000 0.0000 C 0 0 0 0 0 0 -1.2900 -1.0000 0.0000 O 0 0 0 0 0 0 2.2400 -2.0500 0.0000 C 0 0 0 0 0 0 2.2700 -1.0500 0.0000 O 0 0 0 0 0 0 3.0900 -2.5600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 27 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 24 1 0 6 7 1 0 6 20 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 10 18 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 15 16 1 0 16 17 3 0 18 19 1 0 20 21 1 0 20 26 2 0 21 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 27 28 2 0 27 29 1 0 M END > (629) ST014073 > (629) C21H23N3O5 > (629) 397.430847167969 > (629) > (629) 8 > (629) E > (629) 10 > (629) MyriaScreenII > (629) http://myriascreen.com/ > (629) C1(=C(OC2=C(C1c1cc(OC)c(cc1)OCC#N)C(CC(C)(C)C2)=O)N)C(=O)N > (629) 2-amino-4-[4-(cyanomethoxy)-3-methoxyphenyl]-7,7-dimethyl-5-oxo-4H-6,7,8-trihy drochromene-3-carboxamide > (629) 8 > (629) 4 > (629) 5 > (629) -4.13241195678711 > (629) 2.16313362121582 > (629) 5 > (629) 4 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -1.6900 2.2400 0.0000 C 0 0 0 0 0 0 -0.7800 1.7400 0.0000 C 0 0 0 0 0 0 0.0900 2.2400 0.0000 S 0 0 0 0 0 0 0.9300 1.7400 0.0000 C 0 0 0 0 0 0 1.8000 2.2400 0.0000 C 0 0 0 0 0 0 2.6700 1.7400 0.0000 C 0 0 0 0 0 0 3.5500 2.2400 0.0000 C 0 0 0 0 0 0 4.2700 1.5400 0.0000 C 0 0 0 0 0 0 3.8400 0.6700 0.0000 C 0 0 0 0 0 0 2.8700 0.7600 0.0000 S 0 0 0 0 0 0 1.8300 3.2300 0.0000 O 0 0 0 0 0 0 -0.7800 0.7300 0.0000 N 0 0 0 0 0 0 -1.6900 0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 0.7300 0.0000 C 0 0 0 0 0 0 -2.5300 1.7400 0.0000 C 0 0 0 0 0 0 -3.4000 2.2400 0.0000 C 0 0 0 0 0 0 -4.2700 1.7400 0.0000 C 0 0 0 0 0 0 -4.2700 0.7300 0.0000 C 0 0 0 0 0 0 -3.4000 0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 -0.7600 0.0000 C 0 0 0 0 0 0 -0.8100 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8100 -2.2300 0.0000 C 0 0 0 0 0 0 -1.6900 -2.7300 0.0000 C 0 0 0 0 0 0 -2.5900 -2.2300 0.0000 C 0 0 0 0 0 0 -2.5600 -1.2500 0.0000 C 0 0 0 0 0 0 -1.6600 -3.7200 0.0000 O 0 0 0 0 0 0 -2.5000 -4.2500 0.0000 C 0 0 0 0 0 0 -1.6900 3.2600 0.0000 C 0 0 0 0 0 0 -1.6900 4.2500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 28 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 11 2 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 2 0 13 14 1 0 13 20 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 23 26 1 0 24 25 1 0 26 27 1 0 28 29 3 0 M END > (630) ST014129 > (630) C23H20N2O2S2 > (630) 420.556091308594 > (630) > (630) 8 > (630) F > (630) 10 > (630) MyriaScreenII > (630) http://myriascreen.com/ > (630) c1(c(nc(c2c1CCCC2)c1ccc(cc1)OC)SCC(c1sccc1)=O)C#N > (630) 1-(4-methoxyphenyl)-3-(2-oxo-2-(2-thienyl)ethylthio)-5,6,7,8-tetrahydroisoquin oline-4-carbonitrile > (630) 4 > (630) 4 > (630) 4 > (630) -5.60286521911621 > (630) 5.48090219497681 > (630) 2 > (630) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 0.8500 -0.2400 0.0000 C 0 0 0 0 0 0 0.8500 -1.2700 0.0000 C 0 0 0 0 0 0 0.0000 -1.7600 0.0000 C 0 0 0 0 0 0 -0.8500 -1.2700 0.0000 C 0 0 0 0 0 0 -0.8500 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 -0.0300 1.2400 0.0000 O 0 0 0 0 0 0 -1.7300 -1.7600 0.0000 C 0 0 0 0 0 0 -1.7300 -2.7600 0.0000 C 0 0 0 0 0 0 -2.6100 -3.2400 0.0000 C 0 0 0 0 0 0 -3.4500 -2.7300 0.0000 C 0 0 0 0 0 0 -3.4500 -1.7300 0.0000 C 0 0 0 0 0 0 -2.5800 -1.2400 0.0000 C 0 0 0 0 0 0 -4.3600 -3.2100 0.0000 Br 0 0 0 0 0 0 1.7300 -1.7600 0.0000 O 0 0 0 0 0 0 2.5800 -1.2700 0.0000 C 0 0 0 0 0 0 2.5800 -0.2400 0.0000 C 0 0 0 0 0 0 1.7300 0.2400 0.0000 C 0 0 0 0 0 0 1.7600 1.2400 0.0000 C 0 0 0 0 0 0 0.8800 1.7600 0.0000 C 0 0 0 0 0 0 0.9100 2.7600 0.0000 C 0 0 0 0 0 0 1.7600 3.2400 0.0000 C 0 0 0 0 0 0 2.6100 2.7200 0.0000 C 0 0 0 0 0 0 2.6100 1.7600 0.0000 C 0 0 0 0 0 0 3.4900 0.2700 0.0000 C 0 0 0 0 0 0 4.3600 0.7500 0.0000 N 0 0 0 0 0 0 3.4500 -1.7900 0.0000 C 0 0 0 0 0 0 4.1500 -1.0900 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 15 16 1 0 16 17 2 0 16 27 1 0 17 18 1 0 17 25 1 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 25 26 3 0 M END > (631) ST014145 > (631) C23H19BrClNO2 > (631) 456.76611328125 > (631) > (631) 8 > (631) G > (631) 10 > (631) MyriaScreenII > (631) http://myriascreen.com/ > (631) C12=C(OC(=C(C1c1ccccc1)C#N)C)CC(CC2=O)c1ccc(cc1)Br.Cl > (631) 7-(4-bromophenyl)-2-methyl-5-oxo-4-phenyl-4H-6,7,8-trihydrochromene-3-carbonit rile, chloride > (631) 3 > (631) 3 > (631) 0 > (631) -5.96488046646118 > (631) 6.92186164855957 > (631) 2 > (631) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 0.4400 -1.4900 0.0000 C 0 0 0 0 0 0 0.4400 -0.4900 0.0000 C 0 0 0 0 0 0 1.2900 0.0200 0.0000 C 0 0 0 0 0 0 2.1300 -0.4900 0.0000 C 0 0 0 0 0 0 2.1300 -1.5200 0.0000 C 0 0 0 0 0 0 3.0100 -2.0500 0.0000 N 0 0 0 0 0 0 1.2900 -1.9900 0.0000 O 0 0 0 0 0 0 3.0100 0.0800 0.0000 C 0 0 0 0 0 0 3.8500 0.6400 0.0000 N 0 0 0 0 0 0 1.2900 1.0200 0.0000 C 0 0 0 0 0 0 2.1300 1.5300 0.0000 C 0 0 0 0 0 0 2.1300 2.4900 0.0000 C 0 0 0 0 0 0 1.2900 3.0000 0.0000 C 0 0 0 0 0 0 0.4100 2.4900 0.0000 C 0 0 0 0 0 0 0.4400 1.4900 0.0000 C 0 0 0 0 0 0 3.0400 3.0300 0.0000 Cl 0 0 0 0 0 0 -0.4400 0.0200 0.0000 O 0 0 0 0 0 0 -1.2900 -0.4500 0.0000 C 0 0 0 0 0 0 -2.1600 0.0500 0.0000 C 0 0 0 0 0 0 -2.1300 1.0500 0.0000 C 0 0 0 0 0 0 -3.0100 1.5500 0.0000 C 0 0 0 0 0 0 -3.8500 1.0500 0.0000 C 0 0 0 0 0 0 -3.8500 0.0500 0.0000 C 0 0 0 0 0 0 -3.0100 -0.4500 0.0000 C 0 0 0 0 0 0 -0.4400 -2.0200 0.0000 C 0 0 0 0 0 0 -0.3800 -3.0100 0.0000 C 0 0 0 0 0 0 -1.3200 -1.5400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 25 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 12 16 1 0 13 14 2 0 14 15 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 25 26 1 0 25 27 2 0 M END > (632) ST014173 > (632) C21H17ClN2O3 > (632) 380.830352783203 > (632) > (632) 8 > (632) H > (632) 10 > (632) MyriaScreenII > (632) http://myriascreen.com/ > (632) C1(=C(C(c2cc(Cl)ccc2)C(=C(O1)N)C#N)OCc1ccccc1)C(=O)C > (632) 6-acetyl-2-amino-4-(3-chlorophenyl)-5-(phenylmethoxy)-4H-pyran-3-carbonitrile > (632) 5 > (632) 4 > (632) 4 > (632) -4.65345096588135 > (632) 3.53904223442078 > (632) 3 > (632) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 1.3200 -3.2000 0.0000 C 0 0 0 0 0 0 0.4700 -2.7000 0.0000 C 0 0 0 0 0 0 -0.3900 -3.2000 0.0000 C 0 0 0 0 0 0 -0.3900 -4.1900 0.0000 C 0 0 0 0 0 0 -1.2500 -4.6800 0.0000 C 0 0 0 0 0 0 -2.1100 -4.1900 0.0000 C 0 0 0 0 0 0 -2.1100 -3.2000 0.0000 C 0 0 0 0 0 0 -1.2500 -2.7000 0.0000 C 0 0 0 0 0 0 -1.2500 -1.6900 0.0000 O 0 0 0 0 0 0 -3.1000 -4.2600 0.0000 C 0 0 0 0 0 0 -2.8600 -4.8400 0.0000 C 0 0 0 0 0 0 0.4700 -4.6800 0.0000 O 0 0 0 0 0 0 1.3200 -4.1900 0.0000 C 0 0 0 0 0 0 2.2100 -4.6500 0.0000 N 0 0 0 0 0 0 0.5000 -1.6600 0.0000 C 0 0 0 0 0 0 1.3500 -1.1700 0.0000 C 0 0 0 0 0 0 1.3200 -0.1500 0.0000 C 0 0 0 0 0 0 0.5000 0.3100 0.0000 C 0 0 0 0 0 0 -0.3900 -0.1800 0.0000 C 0 0 0 0 0 0 -0.3900 -1.1700 0.0000 C 0 0 0 0 0 0 0.5200 1.3300 0.0000 O 0 0 0 0 0 0 -0.3400 1.8200 0.0000 C 0 0 0 0 0 0 -0.3400 2.8400 0.0000 C 0 0 0 0 0 0 -1.1900 3.3200 0.0000 N 0 0 0 0 0 0 -2.0600 2.8100 0.0000 C 0 0 0 0 0 0 -2.9100 3.3000 0.0000 C 0 0 0 0 0 0 -2.9400 4.3200 0.0000 O 0 0 0 0 0 0 -2.0600 4.8400 0.0000 C 0 0 0 0 0 0 -1.1900 4.3400 0.0000 C 0 0 0 0 0 0 2.1900 0.4200 0.0000 O 0 0 0 0 0 0 3.0700 -0.0500 0.0000 C 0 0 0 0 0 0 2.2100 -2.7300 0.0000 C 0 0 0 0 0 0 3.1100 -2.2600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 32 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 10 1 0 6 11 1 0 7 8 1 0 8 9 2 0 12 13 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 30 1 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 29 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 30 31 1 0 32 33 3 0 M END > (633) ST014197 > (633) C25H31N3O5 > (633) 453.538360595703 > (633) > (633) 8 > (633) A > (633) 11 > (633) MyriaScreenII > (633) http://myriascreen.com/ > (633) C=1(C(C=2C(CC(CC2OC1N)(C)C)=O)c1cc(OC)c(cc1)OCCN1CCOCC1)C#N > (633) 2-amino-4-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7,7-dimethyl-5-oxo-4H-6 ,7,8-trihydrochromene-3-carbonitrile > (633) 8 > (633) 4 > (633) 5 > (633) -4.76351737976074 > (633) 2.50052690505981 > (633) 5 > (633) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -0.4200 -0.2600 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2500 0.0000 C 0 0 0 0 0 0 0.4600 -1.7400 0.0000 N 0 0 0 0 0 0 -1.2700 -1.7400 0.0000 O 0 0 0 0 0 0 -2.1200 -1.2400 0.0000 C 0 0 0 0 0 0 -2.1200 -0.2600 0.0000 C 0 0 0 0 0 0 -1.2700 0.2300 0.0000 C 0 0 0 0 0 0 -1.2700 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 2.6900 0.0000 C 0 0 0 0 0 0 -1.2700 3.1700 0.0000 C 0 0 0 0 0 0 -2.1200 2.6900 0.0000 C 0 0 0 0 0 0 -2.1200 1.7100 0.0000 C 0 0 0 0 0 0 -2.9900 3.1700 0.0000 F 0 0 0 0 0 0 0.9700 1.7100 0.0000 F 0 0 0 0 0 0 -2.9900 0.2100 0.0000 C 0 0 0 0 0 0 -3.8600 0.7000 0.0000 N 0 0 0 0 0 0 -2.9900 -1.7100 0.0000 C 0 0 0 0 0 0 0.4400 0.2400 0.0000 C 0 0 0 0 0 0 0.4400 1.2400 0.0000 O 0 0 0 0 0 0 1.2900 -0.2400 0.0000 O 0 0 0 0 0 0 1.2900 -1.2400 0.0000 C 0 0 0 0 0 0 2.1500 -1.7100 0.0000 C 0 0 0 0 0 0 3.0000 -1.2100 0.0000 C 0 0 0 0 0 0 3.8600 -1.7000 0.0000 C 0 0 0 0 0 0 3.8600 -2.6900 0.0000 C 0 0 0 0 0 0 3.0000 -3.1700 0.0000 C 0 0 0 0 0 0 2.1500 -2.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 19 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 18 1 0 6 7 1 0 6 16 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 9 15 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 16 17 3 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 28 2 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 M END > (634) ST014205 > (634) C21H16F2N2O3 > (634) 382.366516113281 > (634) > (634) 8 > (634) B > (634) 11 > (634) MyriaScreenII > (634) http://myriascreen.com/ > (634) C1(=C(OC(=C(C1c1c(ccc(c1)F)F)C#N)C)N)C(OCc1ccccc1)=O > (634) phenylmethyl 2-amino-4-(2,5-difluorophenyl)-5-cyano-6-methyl-4H-pyran-3-carbox ylate > (634) 5 > (634) 4 > (634) 4 > (634) -4.79903745651245 > (634) 4.17165517807007 > (634) 3 > (634) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 0.4300 -0.9900 0.0000 C 0 0 0 0 0 0 0.4300 -1.9900 0.0000 C 0 0 0 0 0 0 1.3200 -2.5100 0.0000 N 0 0 0 0 0 0 -0.4100 -2.4800 0.0000 O 0 0 0 0 0 0 -1.3000 -1.9900 0.0000 C 0 0 0 0 0 0 -1.2700 -0.9900 0.0000 C 0 0 0 0 0 0 -0.4100 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4100 0.5000 0.0000 C 0 0 0 0 0 0 -1.2700 0.9900 0.0000 C 0 0 0 0 0 0 -1.3000 2.0100 0.0000 C 0 0 0 0 0 0 -0.4100 2.5100 0.0000 C 0 0 0 0 0 0 0.4300 2.0100 0.0000 C 0 0 0 0 0 0 0.4300 0.9900 0.0000 C 0 0 0 0 0 0 -2.1800 2.5100 0.0000 Cl 0 0 0 0 0 0 -2.1600 -0.4800 0.0000 C 0 0 0 0 0 0 -3.0300 0.0200 0.0000 N 0 0 0 0 0 0 -2.1800 -2.4800 0.0000 O 0 0 0 0 0 0 -3.0300 -1.9700 0.0000 C 0 0 0 0 0 0 -4.0000 -2.1100 0.0000 C 0 0 0 0 0 0 1.3200 -0.4800 0.0000 C 0 0 0 0 0 0 2.1800 -0.9700 0.0000 C 0 0 0 0 0 0 3.0500 -0.4800 0.0000 C 0 0 0 0 0 0 3.8900 -0.9700 0.0000 C 0 0 0 0 0 0 3.8900 -1.9700 0.0000 C 0 0 0 0 0 0 3.0300 -2.4700 0.0000 C 0 0 0 0 0 0 2.1600 -1.9700 0.0000 C 0 0 0 0 0 0 1.3200 0.5200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 20 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 17 1 0 6 7 1 0 6 15 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 15 16 3 0 17 18 1 0 18 19 1 0 20 21 1 0 20 27 2 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 M END > (635) ST014214 > (635) C21H17ClN2O3 > (635) 380.830352783203 > (635) > (635) 8 > (635) C > (635) 11 > (635) MyriaScreenII > (635) http://myriascreen.com/ > (635) C1(=C(OC(=C(C1c1cc(Cl)ccc1)C#N)OCC)N)C(=O)c1ccccc1 > (635) 6-amino-4-(3-chlorophenyl)-2-ethoxy-5-(phenylcarbonyl)-4H-pyran-3-carbonitrile > (635) 5 > (635) 4 > (635) 4 > (635) -4.76611137390137 > (635) 3.84988737106323 > (635) 3 > (635) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.5700 -2.1500 0.0000 C 0 0 0 0 0 0 -0.5700 -3.1500 0.0000 C 0 0 0 0 0 0 -1.5100 -3.4400 0.0000 N 0 0 0 0 0 0 -2.0500 -2.6100 0.0000 N 0 0 0 0 0 0 -1.5100 -1.8500 0.0000 C 0 0 0 0 0 0 -1.8600 -0.9000 0.0000 C 0 0 0 0 0 0 -2.8600 -0.7300 0.0000 O 0 0 0 0 0 0 -3.1900 0.2000 0.0000 C 0 0 0 0 0 0 -2.5500 0.9700 0.0000 C 0 0 0 0 0 0 -2.8800 1.9000 0.0000 C 0 0 0 0 0 0 -3.8400 2.1100 0.0000 C 0 0 0 0 0 0 -4.5100 1.3400 0.0000 C 0 0 0 0 0 0 -4.1600 0.3900 0.0000 C 0 0 0 0 0 0 -4.1700 3.0600 0.0000 Cl 0 0 0 0 0 0 0.3200 -3.6400 0.0000 O 0 0 0 0 0 0 1.1900 -3.1500 0.0000 C 0 0 0 0 0 0 1.1900 -2.1500 0.0000 C 0 0 0 0 0 0 0.3200 -1.6300 0.0000 C 0 0 0 0 0 0 0.3200 -0.6600 0.0000 C 0 0 0 0 0 0 -0.5700 -0.1400 0.0000 C 0 0 0 0 0 0 -0.5700 0.8300 0.0000 C 0 0 0 0 0 0 0.3200 1.3400 0.0000 C 0 0 0 0 0 0 1.1900 0.8300 0.0000 C 0 0 0 0 0 0 1.1900 -0.1400 0.0000 C 0 0 0 0 0 0 2.0600 -0.6600 0.0000 C 0 0 0 0 0 0 2.0600 -1.6100 0.0000 C 0 0 0 0 0 0 2.5700 -1.2800 0.0000 N 0 0 0 0 0 0 2.0600 -3.6400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 18 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 1 0 16 17 2 0 16 28 1 0 17 18 1 0 17 26 1 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 26 27 3 0 M END > (636) ST014220 > (636) C21H17ClN4O2 > (636) 392.844451904297 > (636) > (636) 8 > (636) D > (636) 11 > (636) MyriaScreenII > (636) http://myriascreen.com/ > (636) c12c(OC(=C(C1c1c(C)cccc1)C#N)N)n[nH]c2COc1ccc(cc1)Cl > (636) 6-amino-3-[(4-chlorophenoxy)methyl]-4-(2-methylphenyl)-4H-pyrano[2,3-c]pyrazol e-5-carbonitrile > (636) 6 > (636) 4 > (636) 3 > (636) -4.87812900543213 > (636) 4.54367923736572 > (636) 2 > (636) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 2.4900 0.8300 0.0000 C 0 0 0 0 0 0 2.4900 1.7600 0.0000 C 0 0 0 0 0 0 0.8600 1.7600 0.0000 C 0 0 0 0 0 0 0.8600 0.8300 0.0000 C 0 0 0 0 0 0 0.0500 0.3700 0.0000 N 0 0 0 0 0 0 -0.7600 0.8300 0.0000 C 0 0 0 0 0 0 -1.6300 0.3400 0.0000 C 0 0 0 0 0 0 -1.6300 -0.6500 0.0000 C 0 0 0 0 0 0 -2.5000 -1.1700 0.0000 C 0 0 0 0 0 0 -3.3700 -0.7100 0.0000 C 0 0 0 0 0 0 -3.3900 0.3200 0.0000 C 0 0 0 0 0 0 -2.5300 0.8200 0.0000 C 0 0 0 0 0 0 -4.2100 -1.2600 0.0000 O 0 0 0 0 0 0 -4.1700 -2.2500 0.0000 C 0 0 0 0 0 0 -0.7600 1.7600 0.0000 C 0 0 0 0 0 0 0.0500 2.2200 0.0000 C 0 0 0 0 0 0 1.6800 0.3700 0.0000 S 0 0 0 0 0 0 3.3400 2.2500 0.0000 N 0 0 0 0 0 0 3.3600 0.3400 0.0000 C 0 0 0 0 0 0 3.3400 -0.6400 0.0000 C 0 0 0 0 0 0 4.2100 0.8500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 17 1 0 1 19 1 0 2 3 1 0 2 18 1 0 3 4 2 0 3 16 1 0 4 5 1 0 4 17 1 0 5 6 2 0 6 7 1 0 6 15 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 15 16 2 0 19 20 1 0 19 21 2 0 M END > (637) ST014294 > (637) C16H14N2O2S > (637) 298.365447998047 > (637) > (637) 8 > (637) E > (637) 11 > (637) MyriaScreenII > (637) http://myriascreen.com/ > (637) c1(sc2nc(c3ccc(OC)cc3)ccc2c1N)C(=O)C > (637) 2-acetyl-3-amino-6-(4-methoxyphenyl)thiopheno[2,3-b]pyridine > (637) 4 > (637) 4 > (637) 1 > (637) -4.28818225860596 > (637) 3.27094984054565 > (637) 2 > (637) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.4300 -1.9500 0.0000 C 0 0 0 0 0 0 0.4300 -1.0200 0.0000 C 0 0 0 0 0 0 1.2500 -0.5600 0.0000 C 0 0 0 0 0 0 2.0600 -1.0200 0.0000 C 0 0 0 0 0 0 2.0600 -1.9500 0.0000 C 0 0 0 0 0 0 2.9300 -2.4400 0.0000 N 0 0 0 0 0 0 1.2500 -2.4100 0.0000 N 0 0 0 0 0 0 2.9300 -0.5300 0.0000 C 0 0 0 0 0 0 3.8100 -0.0400 0.0000 N 0 0 0 0 0 0 1.2500 0.4500 0.0000 C 0 0 0 0 0 0 0.3900 0.9400 0.0000 C 0 0 0 0 0 0 0.3700 1.9300 0.0000 C 0 0 0 0 0 0 1.2000 2.4700 0.0000 C 0 0 0 0 0 0 2.0800 1.9700 0.0000 C 0 0 0 0 0 0 2.1000 0.9800 0.0000 C 0 0 0 0 0 0 1.1700 3.4500 0.0000 Cl 0 0 0 0 0 0 -1.2000 -1.0200 0.0000 N 0 0 0 0 0 0 -1.2000 -1.9500 0.0000 C 0 0 0 0 0 0 -2.0600 -2.4400 0.0000 C 0 0 0 0 0 0 -2.0600 -3.4500 0.0000 O 0 0 0 0 0 0 -2.9200 -1.9200 0.0000 O 0 0 0 0 0 0 -3.7900 -2.4000 0.0000 C 0 0 0 0 0 0 -3.8100 -3.3800 0.0000 C 0 0 0 0 0 0 -0.3800 -2.4100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 24 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 17 18 2 0 18 19 1 0 18 24 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 M END > (638) ST014314 > (638) C16H13ClN4O3 > (638) 344.757080078125 > (638) > (638) 8 > (638) F > (638) 11 > (638) MyriaScreenII > (638) http://myriascreen.com/ > (638) c12c(nc(o2)C(=O)OCC)C(c2ccc(cc2)Cl)C(=C(N1)N)C#N > (638) ethyl 5-amino-7-(4-chlorophenyl)-6-cyano-4,7-dihydro-1,3-oxazolo[5,4-b]pyridin e-2-carboxylate > (638) 7 > (638) 4 > (638) 3 > (638) -3.76290035247803 > (638) 1.75810134410858 > (638) 3 > (638) 3 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.0300 0.0000 C 0 0 0 0 0 0 -0.4300 0.9700 0.0000 C 0 0 0 0 0 0 0.3900 1.4300 0.0000 C 0 0 0 0 0 0 1.2100 0.9700 0.0000 C 0 0 0 0 0 0 1.2100 0.0300 0.0000 C 0 0 0 0 0 0 2.0800 -0.4700 0.0000 N 0 0 0 0 0 0 0.3900 -0.4400 0.0000 O 0 0 0 0 0 0 2.0800 1.4600 0.0000 C 0 0 0 0 0 0 2.9400 1.9600 0.0000 N 0 0 0 0 0 0 0.3900 2.4300 0.0000 C 0 0 0 0 0 0 -0.4600 2.9200 0.0000 C 0 0 0 0 0 0 -0.4700 3.9100 0.0000 C 0 0 0 0 0 0 0.3800 4.4400 0.0000 C 0 0 0 0 0 0 1.2300 3.9300 0.0000 C 0 0 0 0 0 0 1.2400 2.9300 0.0000 C 0 0 0 0 0 0 2.0800 4.4200 0.0000 Cl 0 0 0 0 0 0 -2.0800 0.9700 0.0000 C 0 0 0 0 0 0 -2.9400 1.4600 0.0000 C 0 0 0 0 0 0 -2.0800 0.0300 0.0000 N 0 0 0 0 0 0 -1.2500 -0.4400 0.0000 N 0 0 0 0 0 0 -1.2500 -1.4300 0.0000 C 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 C 0 0 0 0 0 0 -2.0900 -2.9300 0.0000 C 0 0 0 0 0 0 -1.2400 -3.4500 0.0000 C 0 0 0 0 0 0 -0.3900 -2.9200 0.0000 C 0 0 0 0 0 0 -0.4000 -1.9300 0.0000 C 0 0 0 0 0 0 -1.2400 -4.4400 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 M END > (639) ST014344 > (639) C20H14ClFN4O > (639) 380.808624267578 > (639) > (639) 8 > (639) G > (639) 11 > (639) MyriaScreenII > (639) http://myriascreen.com/ > (639) c12c(C(c3cc(Cl)ccc3)C(=C(O2)N)C#N)c(C)nn1c1ccc(cc1)F > (639) 6-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazol e-5-carbonitrile > (639) 5 > (639) 4 > (639) 1 > (639) -5.00234699249268 > (639) 4.8257908821106 > (639) 1 > (639) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.2700 0.0000 C 0 0 0 0 0 0 -0.4300 1.2100 0.0000 C 0 0 0 0 0 0 0.3900 1.6700 0.0000 C 0 0 0 0 0 0 1.2100 1.2100 0.0000 C 0 0 0 0 0 0 1.2100 0.2700 0.0000 C 0 0 0 0 0 0 2.0800 -0.2300 0.0000 N 0 0 0 0 0 0 0.3900 -0.2000 0.0000 N 0 0 0 0 0 0 0.3900 -1.2000 0.0000 C 0 0 0 0 0 0 -0.4600 -1.7000 0.0000 C 0 0 0 0 0 0 -0.4500 -2.7000 0.0000 C 0 0 0 0 0 0 0.4000 -3.2100 0.0000 C 0 0 0 0 0 0 1.2500 -2.6900 0.0000 C 0 0 0 0 0 0 1.2400 -1.6900 0.0000 C 0 0 0 0 0 0 0.4000 -4.2100 0.0000 N 0 0 0 0 0 0 1.2500 -4.6900 0.0000 O 0 0 0 0 0 0 -0.4500 -4.6700 0.0000 O 0 0 0 0 0 0 2.0800 1.7000 0.0000 C 0 0 0 0 0 0 2.9500 2.2000 0.0000 N 0 0 0 0 0 0 0.3900 2.6700 0.0000 C 0 0 0 0 0 0 -0.4600 3.1700 0.0000 C 0 0 0 0 0 0 -0.4700 4.1600 0.0000 C 0 0 0 0 0 0 0.3800 4.6900 0.0000 C 0 0 0 0 0 0 1.2300 4.1700 0.0000 C 0 0 0 0 0 0 1.2400 3.1800 0.0000 C 0 0 0 0 0 0 2.0800 4.6700 0.0000 Cl 0 0 0 0 0 0 -2.0800 1.2100 0.0000 C 0 0 0 0 0 0 -2.9500 1.7000 0.0000 C 0 0 0 0 0 0 -2.0800 0.2700 0.0000 N 0 0 0 0 0 0 -1.2500 -0.2000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 29 1 0 2 3 1 0 2 26 1 0 3 4 1 0 3 19 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 2 0 14 16 1 0 17 18 3 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 26 27 1 0 26 28 2 0 28 29 1 0 M CHG 2 14 1 16 -1 M END > (640) ST014346 > (640) C20H14ClN5O3 > (640) 407.815765380859 > (640) > (640) 8 > (640) H > (640) 11 > (640) MyriaScreenII > (640) http://myriascreen.com/ > (640) c12c(C(c3cc(Cl)ccc3)C(=C(N1c1ccc([N+]([O-])=O)cc1)N)C#N)c(C)no2 > (640) 6-amino-4-(3-chlorophenyl)-3-methyl-7-(4-nitrophenyl)-4,7-dihydroisoxazolo[5,4 -b]pyridine-5-carbonitrile > (640) 8 > (640) 4 > (640) 1 > (640) -4.77186393737793 > (640) 3.76552844047546 > (640) 3 > (640) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -3.3900 1.4700 0.0000 N 0 0 0 0 0 0 -3.3900 0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 0.0000 0.0000 N 0 0 0 0 0 0 -1.6900 0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 1.4700 0.0000 C 0 0 0 0 0 0 -2.5400 1.9600 0.0000 C 0 0 0 0 0 0 -2.5400 2.9400 0.0000 O 0 0 0 0 0 0 -0.8500 1.9600 0.0000 C 0 0 0 0 0 0 0.0000 1.4700 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 0.0000 0.0000 N 0 0 0 0 0 0 -0.8500 -0.9800 0.0000 C 0 0 0 0 0 0 0.0000 -1.4700 0.0000 C 0 0 0 0 0 0 0.0000 -2.4500 0.0000 C 0 0 0 0 0 0 0.8500 -2.9400 0.0000 O 0 0 0 0 0 0 1.6900 -2.4500 0.0000 C 0 0 0 0 0 0 0.8500 0.0000 0.0000 N 0 0 0 0 0 0 0.8500 1.9600 0.0000 C 0 0 0 0 0 0 1.6900 1.4700 0.0000 N 0 0 0 0 0 0 2.5400 1.9600 0.0000 C 0 0 0 0 0 0 3.3900 1.4700 0.0000 C 0 0 0 0 0 0 3.3900 0.4900 0.0000 O 0 0 0 0 0 0 4.2400 0.0000 0.0000 C 0 0 0 0 0 0 5.0800 0.4900 0.0000 C 0 0 0 0 0 0 4.2400 1.9600 0.0000 C 0 0 0 0 0 0 0.8500 2.9300 0.0000 O 0 0 0 0 0 0 -4.2400 0.0000 0.0000 C 0 0 0 0 0 0 -5.0800 0.4900 0.0000 C 0 0 0 0 0 0 -5.0800 1.4700 0.0000 C 0 0 0 0 0 0 -4.2400 1.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 30 1 0 2 3 2 0 2 27 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 1 0 18 26 2 0 19 20 1 0 20 21 1 0 21 22 1 0 21 25 2 0 22 23 1 0 23 24 2 0 24 25 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (641) L197874 > (641) C21H21N5O4 > (641) 407.429046630859 > (641) > (641) 9 > (641) A > (641) 2 > (641) MyriaScreenII > (641) http://myriascreen.com/ > (641) n12c(nc3c(c1=O)cc(c(n3CCCOC)=N)C(NCc1occc1)=O)cccc2 > (641) N-(2-furylmethyl)[2-imino-1-(3-methoxypropyl)-5-oxo(1,6-dihydropyridino[2,3-d] pyridino[1,2-a]pyrimidin-3-yl)]carboxamide > (641) 9 > (641) 4 > (641) 7 > (641) -4.21305704116821 > (641) 1.51491844654083 > (641) 4 > (641) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 N 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7500 0.0000 O 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.7500 0.0000 N 0 0 0 0 0 0 3.0300 1.2500 0.0000 N 0 0 0 0 0 0 1.3000 2.2500 0.0000 O 0 0 0 0 0 0 -0.4300 2.2500 0.0000 O 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 19 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 7 17 2 0 8 9 2 0 8 16 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 15 2 0 13 14 1 0 17 18 1 0 18 19 2 0 M END > (642) L197998 > (642) C13H13N3O3 > (642) 259.2646484375 > (642) > (642) 9 > (642) B > (642) 2 > (642) MyriaScreenII > (642) http://myriascreen.com/ > (642) c12CCCn3c1c(c(c(c3=O)C(NN)=O)O)ccc2 > (642) > (642) 6 > (642) 4 > (642) 2 > (642) -3.09679198265076 > (642) 0.800744354724884 > (642) 3 > (642) 4 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.3700 -0.7300 0.0000 C 0 0 0 0 0 0 -3.3700 -1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 -2.1900 0.0000 C 0 0 0 0 0 0 -1.6900 -1.7000 0.0000 C 0 0 0 0 0 0 -1.6900 -0.7300 0.0000 N 0 0 0 0 0 0 -2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 0.7300 0.0000 C 0 0 0 0 0 0 -1.6900 1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7300 0.0000 O 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 N 0 0 0 0 0 0 1.6900 1.2200 0.0000 C 0 0 0 0 0 0 2.5300 0.7300 0.0000 C 0 0 0 0 0 0 2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 4.2200 -0.2400 0.0000 C 0 0 0 0 0 0 4.2200 0.7300 0.0000 C 0 0 0 0 0 0 3.3700 1.2200 0.0000 O 0 0 0 0 0 0 0.0000 2.1900 0.0000 O 0 0 0 0 0 0 -1.6900 2.1900 0.0000 O 0 0 0 0 0 0 -3.3700 1.2200 0.0000 C 0 0 0 0 0 0 -4.2200 0.7300 0.0000 C 0 0 0 0 0 0 -4.2200 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 7 22 2 0 8 9 2 0 8 21 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 20 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 18 19 1 0 22 23 1 0 23 24 2 0 M END > (643) L198153 > (643) C18H16N2O4 > (643) 324.336120605469 > (643) > (643) 9 > (643) C > (643) 2 > (643) MyriaScreenII > (643) http://myriascreen.com/ > (643) c12CCCn3c1c(c(c(c3=O)C(NCc1ccco1)=O)O)ccc2 > (643) > (643) 6 > (643) 4 > (643) 4 > (643) -4.4464316368103 > (643) 3.69081974029541 > (643) 4 > (643) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.3700 -0.7300 0.0000 C 0 0 0 0 0 0 -3.3700 -1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 -2.1900 0.0000 C 0 0 0 0 0 0 -1.6900 -1.7000 0.0000 C 0 0 0 0 0 0 -1.6900 -0.7300 0.0000 N 0 0 0 0 0 0 -2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 0.7300 0.0000 C 0 0 0 0 0 0 -1.6900 1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7300 0.0000 O 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 N 0 0 0 0 0 0 1.6900 1.2200 0.0000 C 0 0 0 0 0 0 2.5300 0.7300 0.0000 C 0 0 0 0 0 0 2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 4.2200 -0.2400 0.0000 C 0 0 0 0 0 0 4.2200 0.7300 0.0000 C 0 0 0 0 0 0 3.3700 1.2200 0.0000 O 0 0 0 0 0 0 0.0000 2.1900 0.0000 O 0 0 0 0 0 0 -1.6900 2.1900 0.0000 O 0 0 0 0 0 0 -3.3700 1.2200 0.0000 C 0 0 0 0 0 0 -4.2200 0.7300 0.0000 C 0 0 0 0 0 0 -4.2200 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 7 22 2 0 8 9 2 0 8 21 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 20 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 19 1 0 16 17 1 0 17 18 1 0 18 19 1 0 22 23 1 0 23 24 2 0 M END > (644) L198161 > (644) C18H20N2O4 > (644) 328.367889404297 > (644) > (644) 9 > (644) D > (644) 2 > (644) MyriaScreenII > (644) http://myriascreen.com/ > (644) c12CCCn3c1c(c(c(c3=O)C(NCC1CCCO1)=O)O)ccc2 > (644) > (644) 6 > (644) 4 > (644) 4 > (644) -4.28376531600952 > (644) 3.00723218917847 > (644) 4 > (644) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 7 22 2 0 8 9 2 0 8 21 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 20 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 22 23 1 0 23 24 2 0 M END > (645) L198358 > (645) C19H16N2O3 > (645) 320.347717285156 > (645) > (645) 9 > (645) E > (645) 2 > (645) MyriaScreenII > (645) http://myriascreen.com/ > (645) c12CCCn3c1c(c(c(c3=O)C(Nc1ccccc1)=O)O)ccc2 > (645) > (645) 5 > (645) 4 > (645) 2 > (645) -4.61192607879639 > (645) 4.2218165397644 > (645) 3 > (645) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 N 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 7 22 2 0 8 9 2 0 8 21 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 20 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 22 23 1 0 23 24 2 0 M END > (646) L198935 > (646) C18H15N3O3 > (646) 321.335510253906 > (646) > (646) 9 > (646) F > (646) 2 > (646) MyriaScreenII > (646) http://myriascreen.com/ > (646) c12CCCn3c1c(c(c(c3=O)C(Nc1cccnc1)=O)O)ccc2 > (646) > (646) 6 > (646) 4 > (646) 2 > (646) -4.12644290924072 > (646) 2.65814018249512 > (646) 3 > (646) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 N 0 0 0 0 0 0 3.9000 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 7 22 2 0 8 9 2 0 8 21 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 20 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 22 23 1 0 23 24 2 0 M END > (647) L198943 > (647) C18H15N3O3 > (647) 321.335510253906 > (647) > (647) 9 > (647) G > (647) 2 > (647) MyriaScreenII > (647) http://myriascreen.com/ > (647) c12CCCn3c1c(c(c(c3=O)C(Nc1ncccc1)=O)O)ccc2 > (647) > (647) 6 > (647) 4 > (647) 2 > (647) -4.15888166427612 > (647) 2.64640307426453 > (647) 3 > (647) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -2.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -3.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -2.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 N 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 1.7300 0.2500 0.0000 N 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 N 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 O 0 0 0 0 0 0 2.6000 2.7500 0.0000 C 0 0 0 0 0 0 3.4600 3.2500 0.0000 C 0 0 0 0 0 0 4.3300 2.7500 0.0000 C 0 0 0 0 0 0 4.3300 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 O 0 0 0 0 0 0 -1.7300 1.2500 0.0000 O 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 30 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 7 28 2 0 8 9 2 0 8 27 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 26 2 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 2 0 15 25 1 0 16 17 1 0 17 18 2 0 17 24 1 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 2 0 22 23 1 0 23 24 2 0 28 29 1 0 29 30 2 0 M END > (648) L199036 > (648) C22H18N4O4 > (648) 402.409484863281 > (648) > (648) 9 > (648) H > (648) 2 > (648) MyriaScreenII > (648) http://myriascreen.com/ > (648) c12CCCn3c1c(c(c(c3=O)C(Nn1c(nc3c(c1=O)cccc3)C)=O)O)ccc2 > (648) > (648) 8 > (648) 4 > (648) 3 > (648) -4.36977386474609 > (648) 2.18640279769897 > (648) 4 > (648) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -3.3600 -0.9700 0.0000 C 0 0 0 0 0 0 -3.3600 -1.9400 0.0000 C 0 0 0 0 0 0 -1.6800 -1.9400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 N 0 0 0 0 0 0 -2.5200 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5200 0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 O 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 0.4800 0.0000 N 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 2.5200 0.4900 0.0000 C 0 0 0 0 0 0 3.3600 0.9700 0.0000 C 0 0 0 0 0 0 4.2000 0.4900 0.0000 N 0 0 0 0 0 0 0.0000 1.9400 0.0000 O 0 0 0 0 0 0 -1.6800 1.9400 0.0000 O 0 0 0 0 0 0 -3.3600 0.9700 0.0000 C 0 0 0 0 0 0 -4.2000 0.4800 0.0000 C 0 0 0 0 0 0 -4.2000 -0.4800 0.0000 C 0 0 0 0 0 0 1.7000 -0.5400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 21 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 19 2 0 7 8 2 0 7 18 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 11 17 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 19 20 1 0 20 21 2 0 M END > (649) L199346 > (649) C15H18ClN3O3 > (649) 323.779052734375 > (649) > (649) 9 > (649) A > (649) 3 > (649) MyriaScreenII > (649) http://myriascreen.com/ > (649) c12CCn3c1c(c(c(c3=O)C(NCCCN)=O)O)ccc2.Cl > (649) > (649) 6 > (649) 4 > (649) 5 > (649) -3.79153442382813 > (649) 1.9957549571991 > (649) 3 > (649) 4 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.3700 -0.9700 0.0000 C 0 0 0 0 0 0 -3.3700 -1.9500 0.0000 C 0 0 0 0 0 0 -1.6900 -1.9500 0.0000 C 0 0 0 0 0 0 -1.6900 -0.9700 0.0000 N 0 0 0 0 0 0 -2.5300 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 O 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 1.9500 0.0000 O 0 0 0 0 0 0 0.8400 0.4900 0.0000 N 0 0 0 0 0 0 1.6900 0.9800 0.0000 C 0 0 0 0 0 0 2.5300 0.4900 0.0000 C 0 0 0 0 0 0 2.5300 -0.4900 0.0000 C 0 0 0 0 0 0 3.3700 -0.9700 0.0000 N 0 0 0 0 0 0 4.2200 -0.4900 0.0000 C 0 0 0 0 0 0 4.2200 0.4900 0.0000 C 0 0 0 0 0 0 3.3700 0.9800 0.0000 C 0 0 0 0 0 0 -1.6900 1.9500 0.0000 O 0 0 0 0 0 0 -3.3700 0.9700 0.0000 C 0 0 0 0 0 0 -4.2200 0.4900 0.0000 C 0 0 0 0 0 0 -4.2200 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 22 2 0 7 8 2 0 7 21 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 1 0 23 24 2 0 M END > (650) L199680 > (650) C18H15N3O3 > (650) 321.335510253906 > (650) > (650) 9 > (650) B > (650) 3 > (650) MyriaScreenII > (650) http://myriascreen.com/ > (650) c12CCn3c1c(c(c(c3=O)C(=O)NCc1cnccc1)O)ccc2 > (650) > (650) 6 > (650) 4 > (650) 4 > (650) -4.02805852890015 > (650) 2.19979310035706 > (650) 3 > (650) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -3.2800 -0.9500 0.0000 C 0 0 0 0 0 0 -3.2800 -1.8900 0.0000 C 0 0 0 0 0 0 -1.6400 -1.8900 0.0000 C 0 0 0 0 0 0 -1.6400 -0.9500 0.0000 N 0 0 0 0 0 0 -2.4600 -0.4700 0.0000 C 0 0 0 0 0 0 -2.4600 0.4700 0.0000 C 0 0 0 0 0 0 -1.6400 0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 0.4700 0.0000 C 0 0 0 0 0 0 -0.8200 -0.4700 0.0000 C 0 0 0 0 0 0 0.0000 -0.9500 0.0000 O 0 0 0 0 0 0 0.0000 0.9500 0.0000 C 0 0 0 0 0 0 0.0000 1.8900 0.0000 O 0 0 0 0 0 0 0.8200 0.4700 0.0000 N 0 0 0 0 0 0 1.6400 0.9500 0.0000 C 0 0 0 0 0 0 2.4600 0.4700 0.0000 C 0 0 0 0 0 0 2.4600 -0.4700 0.0000 O 0 0 0 0 0 0 3.2800 -0.9500 0.0000 C 0 0 0 0 0 0 4.1000 -0.4700 0.0000 C 0 0 0 0 0 0 3.2800 0.9500 0.0000 C 0 0 0 0 0 0 -1.6400 1.8900 0.0000 O 0 0 0 0 0 0 -3.2800 0.9500 0.0000 C 0 0 0 0 0 0 -4.1000 0.4700 0.0000 C 0 0 0 0 0 0 -4.1000 -0.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 23 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 21 2 0 7 8 2 0 7 20 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 19 1 0 16 17 1 0 17 18 1 0 18 19 1 0 21 22 1 0 22 23 2 0 M END > (651) L199710 > (651) C17H18N2O4 > (651) 314.341003417969 > (651) > (651) 9 > (651) C > (651) 3 > (651) MyriaScreenII > (651) http://myriascreen.com/ > (651) c12CCn3c1c(c(c(c3=O)C(=O)NCC1OCCC1)O)ccc2 > (651) > (651) 6 > (651) 4 > (651) 4 > (651) -4.05227613449097 > (651) 2.50966644287109 > (651) 4 > (651) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.3700 -1.2200 0.0000 C 0 0 0 0 0 0 -3.3700 -2.1900 0.0000 C 0 0 0 0 0 0 -1.6900 -2.1900 0.0000 C 0 0 0 0 0 0 -1.6900 -1.2200 0.0000 N 0 0 0 0 0 0 -2.5300 -0.7300 0.0000 C 0 0 0 0 0 0 -2.5300 0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -1.2200 0.0000 O 0 0 0 0 0 0 0.0000 0.7300 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 O 0 0 0 0 0 0 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 1.6900 0.7300 0.0000 C 0 0 0 0 0 0 2.5300 0.2400 0.0000 C 0 0 0 0 0 0 3.3700 0.7300 0.0000 C 0 0 0 0 0 0 3.3700 1.7000 0.0000 C 0 0 0 0 0 0 2.5300 2.1900 0.0000 C 0 0 0 0 0 0 1.6900 1.7000 0.0000 C 0 0 0 0 0 0 4.2200 2.1900 0.0000 F 0 0 0 0 0 0 -1.6900 1.7000 0.0000 O 0 0 0 0 0 0 -3.3700 0.7300 0.0000 C 0 0 0 0 0 0 -4.2200 0.2400 0.0000 C 0 0 0 0 0 0 -4.2200 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 22 2 0 7 8 2 0 7 21 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 22 23 1 0 23 24 2 0 M END > (652) L199753 > (652) C18H13FN2O3 > (652) 324.311309814453 > (652) > (652) 9 > (652) D > (652) 3 > (652) MyriaScreenII > (652) http://myriascreen.com/ > (652) c12CCn3c1c(c(c(c3=O)C(=O)Nc1ccc(cc1)F)O)ccc2 > (652) > (652) 5 > (652) 4 > (652) 2 > (652) -4.39598894119263 > (652) 3.73725891113281 > (652) 3 > (652) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.9500 -1.7000 0.0000 C 0 0 0 0 0 0 -2.9500 -2.6800 0.0000 C 0 0 0 0 0 0 -1.2700 -2.6800 0.0000 C 0 0 0 0 0 0 -1.2700 -1.7000 0.0000 N 0 0 0 0 0 0 -2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 -2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2700 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 0.4200 -1.7000 0.0000 O 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 O 0 0 0 0 0 0 1.2700 -0.2400 0.0000 N 0 0 0 0 0 0 2.1100 0.2400 0.0000 C 0 0 0 0 0 0 2.9500 -0.2400 0.0000 N 0 0 0 0 0 0 3.8000 0.2400 0.0000 C 0 0 0 0 0 0 3.8000 1.2200 0.0000 C 0 0 0 0 0 0 2.9500 1.7000 0.0000 C 0 0 0 0 0 0 2.1100 1.2200 0.0000 C 0 0 0 0 0 0 2.9500 2.6800 0.0000 C 0 0 0 0 0 0 -1.2700 1.2200 0.0000 O 0 0 0 0 0 0 -2.9500 0.2400 0.0000 C 0 0 0 0 0 0 -3.8000 -0.2400 0.0000 C 0 0 0 0 0 0 -3.8000 -1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 22 2 0 7 8 2 0 7 21 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 22 23 1 0 23 24 2 0 M END > (653) L200093 > (653) C18H15N3O3 > (653) 321.335510253906 > (653) > (653) 9 > (653) E > (653) 3 > (653) MyriaScreenII > (653) http://myriascreen.com/ > (653) c12CCn3c1c(c(c(c3=O)C(=O)Nc1nccc(c1)C)O)ccc2 > (653) > (653) 6 > (653) 4 > (653) 2 > (653) -4.09582376480103 > (653) 2.4327130317688 > (653) 3 > (653) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.3700 -1.2200 0.0000 C 0 0 0 0 0 0 -3.3700 -2.1900 0.0000 C 0 0 0 0 0 0 -1.6900 -2.1900 0.0000 C 0 0 0 0 0 0 -1.6900 -1.2200 0.0000 N 0 0 0 0 0 0 -2.5300 -0.7300 0.0000 C 0 0 0 0 0 0 -2.5300 0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -1.2200 0.0000 O 0 0 0 0 0 0 0.0000 0.7300 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 O 0 0 0 0 0 0 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 1.6900 0.7300 0.0000 C 0 0 0 0 0 0 2.5300 0.2400 0.0000 N 0 0 0 0 0 0 3.3700 0.7300 0.0000 C 0 0 0 0 0 0 3.3700 1.7000 0.0000 C 0 0 0 0 0 0 2.5300 2.1900 0.0000 C 0 0 0 0 0 0 1.6900 1.7000 0.0000 C 0 0 0 0 0 0 4.2200 2.1900 0.0000 C 0 0 0 0 0 0 -1.6900 1.7000 0.0000 O 0 0 0 0 0 0 -3.3700 0.7300 0.0000 C 0 0 0 0 0 0 -4.2200 0.2400 0.0000 C 0 0 0 0 0 0 -4.2200 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 22 2 0 7 8 2 0 7 21 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 22 23 1 0 23 24 2 0 M END > (654) L200107 > (654) C18H15N3O3 > (654) 321.335510253906 > (654) > (654) 9 > (654) F > (654) 3 > (654) MyriaScreenII > (654) http://myriascreen.com/ > (654) c12CCn3c1c(c(c(c3=O)C(=O)Nc1ncc(cc1)C)O)ccc2 > (654) > (654) 6 > (654) 4 > (654) 2 > (654) -4.19272422790527 > (654) 2.76686000823975 > (654) 3 > (654) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.3700 -1.2200 0.0000 C 0 0 0 0 0 0 -3.3700 -2.1900 0.0000 C 0 0 0 0 0 0 -1.6900 -2.1900 0.0000 C 0 0 0 0 0 0 -1.6900 -1.2200 0.0000 N 0 0 0 0 0 0 -2.5300 -0.7300 0.0000 C 0 0 0 0 0 0 -2.5300 0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -1.2200 0.0000 O 0 0 0 0 0 0 0.0000 0.7300 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 O 0 0 0 0 0 0 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 1.6900 0.7300 0.0000 C 0 0 0 0 0 0 2.5300 0.2400 0.0000 N 0 0 0 0 0 0 3.3700 0.7300 0.0000 C 0 0 0 0 0 0 3.3700 1.7000 0.0000 C 0 0 0 0 0 0 2.5300 2.1900 0.0000 C 0 0 0 0 0 0 1.6900 1.7000 0.0000 C 0 0 0 0 0 0 4.2200 0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 1.7000 0.0000 O 0 0 0 0 0 0 -3.3700 0.7300 0.0000 C 0 0 0 0 0 0 -4.2200 0.2400 0.0000 C 0 0 0 0 0 0 -4.2200 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 22 2 0 7 8 2 0 7 21 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 2 0 22 23 1 0 23 24 2 0 M END > (655) L200115 > (655) C18H15N3O3 > (655) 321.335510253906 > (655) > (655) 9 > (655) G > (655) 3 > (655) MyriaScreenII > (655) http://myriascreen.com/ > (655) c12CCn3c1c(c(c(c3=O)C(=O)Nc1nc(ccc1)C)O)ccc2 > (655) > (655) 6 > (655) 4 > (655) 2 > (655) -4.28781938552856 > (655) 3.0938925743103 > (655) 3 > (655) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -2.9500 -1.2200 0.0000 C 0 0 0 0 0 0 -2.9500 -2.1900 0.0000 C 0 0 0 0 0 0 -1.2600 -2.1900 0.0000 C 0 0 0 0 0 0 -1.2600 -1.2200 0.0000 N 0 0 0 0 0 0 -2.1100 -0.7300 0.0000 C 0 0 0 0 0 0 -2.1100 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 0.4200 -1.2200 0.0000 O 0 0 0 0 0 0 0.4200 0.7300 0.0000 C 0 0 0 0 0 0 0.4200 1.7000 0.0000 O 0 0 0 0 0 0 1.2600 0.2400 0.0000 N 0 0 0 0 0 0 2.1100 0.7300 0.0000 C 0 0 0 0 0 0 2.9500 0.2400 0.0000 N 0 0 0 0 0 0 3.7900 0.7300 0.0000 C 0 0 0 0 0 0 3.7900 1.7000 0.0000 C 0 0 0 0 0 0 2.9500 2.1900 0.0000 N 0 0 0 0 0 0 2.1100 1.7000 0.0000 C 0 0 0 0 0 0 -1.2600 1.7000 0.0000 O 0 0 0 0 0 0 -2.9500 0.7300 0.0000 C 0 0 0 0 0 0 -3.7900 0.2400 0.0000 C 0 0 0 0 0 0 -3.7900 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 23 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 21 2 0 7 8 2 0 7 20 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 21 22 1 0 22 23 2 0 M END > (656) L200158 > (656) C16H12N4O3 > (656) 308.296447753906 > (656) > (656) 9 > (656) H > (656) 3 > (656) MyriaScreenII > (656) http://myriascreen.com/ > (656) c12CCn3c1c(c(c(c3=O)C(=O)Nc1nccnc1)O)ccc2 > (656) > (656) 7 > (656) 4 > (656) 2 > (656) -3.66163206100464 > (656) 1.3677978515625 > (656) 3 > (656) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -3.2800 -1.1800 0.0000 C 0 0 0 0 0 0 -3.2800 -2.1300 0.0000 C 0 0 0 0 0 0 -1.6400 -2.1300 0.0000 C 0 0 0 0 0 0 -1.6400 -1.1800 0.0000 N 0 0 0 0 0 0 -2.4600 -0.7100 0.0000 C 0 0 0 0 0 0 -2.4600 0.2400 0.0000 C 0 0 0 0 0 0 -1.6400 0.7100 0.0000 C 0 0 0 0 0 0 -0.8200 0.2400 0.0000 C 0 0 0 0 0 0 -0.8200 -0.7100 0.0000 C 0 0 0 0 0 0 0.0000 -1.1800 0.0000 O 0 0 0 0 0 0 0.0000 0.7100 0.0000 C 0 0 0 0 0 0 0.0000 1.6600 0.0000 O 0 0 0 0 0 0 0.8200 0.2400 0.0000 N 0 0 0 0 0 0 1.6400 0.7100 0.0000 C 0 0 0 0 0 0 2.4600 0.2400 0.0000 S 0 0 0 0 0 0 3.2800 0.7100 0.0000 C 0 0 0 0 0 0 3.2800 1.6600 0.0000 C 0 0 0 0 0 0 1.6400 1.6600 0.0000 N 0 0 0 0 0 0 4.1000 2.1300 0.0000 C 0 0 0 0 0 0 -1.6400 1.6600 0.0000 O 0 0 0 0 0 0 -3.2800 0.7100 0.0000 C 0 0 0 0 0 0 -4.1000 0.2400 0.0000 C 0 0 0 0 0 0 -4.1000 -0.7100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 23 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 21 2 0 7 8 2 0 7 20 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 21 22 1 0 22 23 2 0 M END > (657) L200174 > (657) C16H13N3O3S > (657) 327.363647460938 > (657) > (657) 9 > (657) A > (657) 4 > (657) MyriaScreenII > (657) http://myriascreen.com/ > (657) c12CCn3c1c(c(c(c3=O)C(=O)Nc1scc(n1)C)O)ccc2 > (657) > (657) 6 > (657) 4 > (657) 2 > (657) -4.12003707885742 > (657) 2.6548638343811 > (657) 3 > (657) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -3.2800 -0.9500 0.0000 C 0 0 0 0 0 0 -3.2800 -1.8900 0.0000 C 0 0 0 0 0 0 -1.6400 -1.8900 0.0000 C 0 0 0 0 0 0 -1.6400 -0.9500 0.0000 N 0 0 0 0 0 0 -2.4600 -0.4700 0.0000 C 0 0 0 0 0 0 -2.4600 0.4700 0.0000 C 0 0 0 0 0 0 -1.6400 0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 0.4700 0.0000 C 0 0 0 0 0 0 -0.8200 -0.4700 0.0000 C 0 0 0 0 0 0 0.0000 -0.9500 0.0000 O 0 0 0 0 0 0 0.0000 0.9500 0.0000 C 0 0 0 0 0 0 0.0000 1.8900 0.0000 O 0 0 0 0 0 0 0.8200 0.4700 0.0000 N 0 0 0 0 0 0 1.6400 0.9500 0.0000 C 0 0 0 0 0 0 2.4600 0.4700 0.0000 S 0 0 0 0 0 0 3.2800 0.9500 0.0000 C 0 0 0 0 0 0 3.2800 1.8900 0.0000 C 0 0 0 0 0 0 1.6400 1.8900 0.0000 N 0 0 0 0 0 0 4.1000 0.4700 0.0000 C 0 0 0 0 0 0 -1.6400 1.8900 0.0000 O 0 0 0 0 0 0 -3.2800 0.9500 0.0000 C 0 0 0 0 0 0 -4.1000 0.4700 0.0000 C 0 0 0 0 0 0 -4.1000 -0.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 23 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 21 2 0 7 8 2 0 7 20 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 21 22 1 0 22 23 2 0 M END > (658) L200182 > (658) C16H13N3O3S > (658) 327.363647460938 > (658) > (658) 9 > (658) B > (658) 4 > (658) MyriaScreenII > (658) http://myriascreen.com/ > (658) c12CCn3c1c(c(c(c3=O)C(=O)Nc1sc(cn1)C)O)ccc2 > (658) > (658) 6 > (658) 4 > (658) 2 > (658) -4.13339996337891 > (658) 2.70197701454163 > (658) 3 > (658) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -2.0900 -0.9600 0.0000 C 0 0 0 0 0 0 -2.0900 -1.9300 0.0000 C 0 0 0 0 0 0 -0.4200 -1.9300 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.9600 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 1.2500 -0.9600 0.0000 O 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 1.2500 1.9300 0.0000 O 0 0 0 0 0 0 2.0900 0.4800 0.0000 N 0 0 0 0 0 0 2.9200 0.9700 0.0000 N 0 0 0 0 0 0 -0.4200 1.9300 0.0000 O 0 0 0 0 0 0 -2.0900 0.9600 0.0000 C 0 0 0 0 0 0 -2.9200 0.4800 0.0000 C 0 0 0 0 0 0 -2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 18 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 16 2 0 7 8 2 0 7 15 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 16 17 1 0 17 18 2 0 M END > (659) L200336 > (659) C12H11N3O3 > (659) 245.237762451172 > (659) > (659) 9 > (659) C > (659) 4 > (659) MyriaScreenII > (659) http://myriascreen.com/ > (659) c12CCn3c1c(c(c(c3=O)C(=O)NN)O)ccc2 > (659) > (659) 6 > (659) 4 > (659) 2 > (659) -2.86528038978577 > (659) 0.303158283233643 > (659) 3 > (659) 4 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 4.3300 1.7500 0.0000 Cl 0 0 0 0 0 0 4.3300 -0.2500 0.0000 N 0 0 0 0 0 0 5.2000 0.2500 0.0000 O 0 0 0 0 0 0 4.3300 -1.2500 0.0000 O 0 0 0 0 0 0 -1.7300 1.2500 0.0000 O 0 0 0 0 0 0 -5.2000 -1.7500 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 21 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 17 1 0 15 16 2 0 18 19 2 0 18 20 1 0 M CHG 2 18 1 20 -1 M END > (660) L200697 > (660) C15H12ClFN2O3 > (660) 322.723052978516 > (660) > (660) 9 > (660) D > (660) 4 > (660) MyriaScreenII > (660) http://myriascreen.com/ > (660) c1c(ccc(c1)C(CCNc1cc(c(cc1)Cl)[N+](=O)[O-])=O)F > (660) 3-[(4-chloro-3-nitrophenyl)amino]-1-(4-fluorophenyl)propan-1-one > (660) 5 > (660) 4 > (660) 3 > (660) -4.36739444732666 > (660) 3.72579097747803 > (660) 3 > (660) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -3.3600 0.2400 0.0000 C 0 0 0 0 0 0 -3.3600 1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 S 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 3.3600 0.2400 0.0000 C 0 0 0 0 0 0 4.2000 -0.2400 0.0000 C 0 0 0 0 0 0 4.2000 -1.2100 0.0000 C 0 0 0 0 0 0 3.3600 -1.7000 0.0000 C 0 0 0 0 0 0 2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 5.0400 -1.7000 0.0000 Cl 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 O 0 0 0 0 0 0 -5.0400 1.2100 0.0000 O 0 0 0 0 0 0 -5.0400 0.2400 0.0000 C 0 0 0 0 0 0 -4.2000 -0.2400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 18 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 19 20 1 0 20 21 1 0 M END > (661) L201103 > (661) C16H13ClO3S > (661) 320.796112060547 > (661) > (661) 9 > (661) E > (661) 4 > (661) MyriaScreenII > (661) http://myriascreen.com/ > (661) c12c(ccc(c1)C(CCSc1ccc(cc1)Cl)=O)OCO2 > (661) 1-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-3-(4-chlorophenylthio)propan-1-one > (661) 3 > (661) 4 > (661) 4 > (661) -4.65082597732544 > (661) 4.32847118377686 > (661) 3 > (661) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 N 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 5.2000 0.2500 0.0000 N 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -5.2000 0.2500 0.0000 C 0 0 0 0 0 0 -5.2000 1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (662) L201626 > (662) C20H22N4 > (662) 318.421630859375 > (662) > (662) 9 > (662) F > (662) 4 > (662) MyriaScreenII > (662) http://myriascreen.com/ > (662) c12c(nc(cc1)N1CCN(CC1)Cc1ccc(cc1)N)cccc2 > (662) 4-[(4-(2-quinolyl)piperazinyl)methyl]phenylamine > (662) 4 > (662) 4 > (662) 0 > (662) -4.93754577636719 > (662) 4.48477983474731 > (662) 0 > (662) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.0000 2.6500 0.0000 C 0 0 0 0 0 0 0.0000 1.6900 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 N 0 0 0 0 0 0 1.6700 1.6900 0.0000 N 0 0 0 0 0 0 1.6700 2.6500 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 -1.6900 0.0000 C 0 0 0 0 0 0 -0.8400 -2.6500 0.0000 C 0 0 0 0 0 0 0.0000 -3.1400 0.0000 C 0 0 0 0 0 0 0.8400 -2.6500 0.0000 C 0 0 0 0 0 0 0.8400 -1.6900 0.0000 C 0 0 0 0 0 0 1.6700 -1.2100 0.0000 Br 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 1.6900 0.0000 C 0 0 0 0 0 0 -1.6700 2.6500 0.0000 C 0 0 0 0 0 0 -0.8400 3.1400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (663) L201715 > (663) C13H11BrN4 > (663) 303.161285400391 > (663) > (663) 9 > (663) G > (663) 4 > (663) MyriaScreenII > (663) http://myriascreen.com/ > (663) c12c(n(nn2)CNc2ccccc2Br)cccc1 > (663) (benzotriazolylmethyl)(2-bromophenyl)amine > (663) 4 > (663) 4 > (663) 2 > (663) -4.32685708999634 > (663) 3.96499848365784 > (663) 0 > (663) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.0000 3.1400 0.0000 C 0 0 0 0 0 0 0.0000 2.1700 0.0000 C 0 0 0 0 0 0 0.8400 1.6900 0.0000 N 0 0 0 0 0 0 1.6700 2.1700 0.0000 N 0 0 0 0 0 0 1.6700 3.1400 0.0000 N 0 0 0 0 0 0 0.8400 0.7200 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 -0.7200 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 -2.1700 0.0000 C 0 0 0 0 0 0 0.0000 -2.6500 0.0000 C 0 0 0 0 0 0 0.8400 -2.1700 0.0000 C 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -3.6200 0.0000 Cl 0 0 0 0 0 0 -0.8400 1.6900 0.0000 C 0 0 0 0 0 0 -1.6700 2.1700 0.0000 C 0 0 0 0 0 0 -1.6700 3.1400 0.0000 C 0 0 0 0 0 0 -0.8400 3.6200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (664) L201758 > (664) C13H11ClN4 > (664) 258.709991455078 > (664) > (664) 9 > (664) H > (664) 4 > (664) MyriaScreenII > (664) http://myriascreen.com/ > (664) c12c(n(nn2)CNc2ccc(cc2)Cl)cccc1 > (664) (benzotriazolylmethyl)(4-chlorophenyl)amine > (664) 4 > (664) 4 > (664) 2 > (664) -4.26438474655151 > (664) 3.84724688529968 > (664) 0 > (664) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1000 0.7300 0.0000 N 0 0 0 0 0 0 -2.9400 1.2200 0.0000 N 0 0 0 0 0 0 -2.9400 2.1900 0.0000 N 0 0 0 0 0 0 -1.2600 2.1900 0.0000 N 0 0 0 0 0 0 -1.2600 1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 0.7300 0.0000 S 0 0 0 0 0 0 0.4200 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 0.7300 0.0000 C 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 2.1000 -0.7300 0.0000 C 0 0 0 0 0 0 2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 2.9400 0.7300 0.0000 C 0 0 0 0 0 0 2.1000 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 2.1800 0.0000 O 0 0 0 0 0 0 2.1000 -1.7000 0.0000 N 0 0 0 0 0 0 1.2600 -2.1900 0.0000 O 0 0 0 0 0 0 2.9400 -2.1900 0.0000 O 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 -0.7300 0.0000 C 0 0 0 0 0 0 -2.9400 -1.7000 0.0000 C 0 0 0 0 0 0 -2.1000 -2.1800 0.0000 C 0 0 0 0 0 0 -1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 -1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M CHG 2 15 1 17 -1 M END > (665) L201863 > (665) C14H11N5O3S > (665) 329.339233398438 > (665) > (665) 9 > (665) A > (665) 5 > (665) MyriaScreenII > (665) http://myriascreen.com/ > (665) n1(nnnc1SCc1cc(ccc1O)[N+](=O)[O-])c1ccccc1 > (665) 4-nitro-2-[(1-phenyl(1,2,3,4-tetraazol-5-ylthio))methyl]phenol > (665) 8 > (665) 4 > (665) 4 > (665) -4.29844903945923 > (665) 3.47255086898804 > (665) 3 > (665) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.4500 1.4800 0.0000 C 0 0 0 0 0 0 -2.4500 0.5400 0.0000 C 0 0 0 0 0 0 -1.6400 0.0600 0.0000 S 0 0 0 0 0 0 -0.8200 0.5400 0.0000 C 0 0 0 0 0 0 -0.8200 1.4800 0.0000 N 0 0 0 0 0 0 -0.3500 2.3000 0.0000 C 0 0 0 0 0 0 0.6000 2.3000 0.0000 C 0 0 0 0 0 0 0.0000 0.0600 0.0000 C 0 0 0 0 0 0 0.0000 -0.8800 0.0000 S 0 0 0 0 0 0 0.8200 -1.3500 0.0000 C 0 0 0 0 0 0 1.6400 -0.8800 0.0000 N 0 0 0 0 0 0 0.8200 0.5400 0.0000 C 0 0 0 0 0 0 0.8200 1.4800 0.0000 O 0 0 0 0 0 0 2.4500 -1.3500 0.0000 C 0 0 0 0 0 0 3.2700 -0.8800 0.0000 C 0 0 0 0 0 0 4.0900 -1.3500 0.0000 C 0 0 0 0 0 0 4.9100 -0.8800 0.0000 C 0 0 0 0 0 0 0.8200 -2.3000 0.0000 S 0 0 0 0 0 0 -3.2700 0.0600 0.0000 C 0 0 0 0 0 0 -4.0900 0.5400 0.0000 C 0 0 0 0 0 0 -4.0900 1.4800 0.0000 C 0 0 0 0 0 0 -3.2700 1.9500 0.0000 C 0 0 0 0 0 0 -4.9100 1.9500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 10 18 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 M END > (666) L202266 > (666) C16H17ClN2OS3 > (666) 384.974548339844 > (666) > (666) 9 > (666) B > (666) 5 > (666) MyriaScreenII > (666) http://myriascreen.com/ > (666) c12c(s\c(n2CC)=C2/SC(N(C2=O)CCCC)=S)ccc(c1)Cl > (666) 3-butyl-5-(5-chloro-3-ethyl(3-hydrobenzothiazol-2-ylidene))-2-thioxo-1,3-thiaz olidin-4-one > (666) 3 > (666) 4 > (666) 4 > (666) -4.95598888397217 > (666) 4.10343265533447 > (666) 1 > (666) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -2.0900 1.2100 0.0000 C 0 0 0 0 0 0 -2.0900 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 S 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 1.2600 -1.6900 0.0000 C 0 0 0 0 0 0 2.0900 -1.2100 0.0000 C 0 0 0 0 0 0 2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 2.9300 0.2400 0.0000 C 0 0 0 0 0 0 3.7700 -0.2400 0.0000 N 0 0 0 0 0 0 2.9300 -1.6900 0.0000 C 0 0 0 0 0 0 3.7700 -1.2100 0.0000 N 0 0 0 0 0 0 -2.9300 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7700 0.2400 0.0000 C 0 0 0 0 0 0 -3.7700 1.2100 0.0000 C 0 0 0 0 0 0 -2.9300 1.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 14 1 0 10 11 2 0 10 12 1 0 12 13 3 0 14 15 3 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (667) L202274 > (667) C15H7N3S > (667) 261.306793212891 > (667) > (667) 9 > (667) C > (667) 5 > (667) MyriaScreenII > (667) http://myriascreen.com/ > (667) c12c(sc(n2)c2ccc(c(c2)C#N)C#N)cccc1 > (667) 4-benzothiazol-2-ylbenzene-1,2-dicarbonitrile > (667) 3 > (667) 4 > (667) 1 > (667) -4.2126636505127 > (667) 3.28707313537598 > (667) 0 > (667) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -1.2100 1.6200 0.0000 C 0 0 0 0 0 0 -1.2100 0.7000 0.0000 C 0 0 0 0 0 0 -0.4000 0.2300 0.0000 S 0 0 0 0 0 0 0.4000 0.7000 0.0000 C 0 0 0 0 0 0 0.4000 1.6200 0.0000 N 0 0 0 0 0 0 1.2100 2.0900 0.0000 C 0 0 0 0 0 0 1.2100 0.2300 0.0000 C 0 0 0 0 0 0 1.2100 -0.7000 0.0000 S 0 0 0 0 0 0 2.0100 -1.1600 0.0000 C 0 0 0 0 0 0 2.8100 -0.7000 0.0000 N 0 0 0 0 0 0 2.0100 0.7000 0.0000 C 0 0 0 0 0 0 2.0100 1.6200 0.0000 O 0 0 0 0 0 0 2.0100 -2.0900 0.0000 S 0 0 0 0 0 0 -2.0100 0.2300 0.0000 C 0 0 0 0 0 0 -2.8100 0.7000 0.0000 C 0 0 0 0 0 0 -2.8100 1.6200 0.0000 C 0 0 0 0 0 0 -2.0100 2.0900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 1 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (668) L202614 > (668) C11H8N2OS3 > (668) 280.395385742188 > (668) > (668) 9 > (668) D > (668) 5 > (668) MyriaScreenII > (668) http://myriascreen.com/ > (668) c12c(s\c(n2C)=C2/SC(NC2=O)=S)cccc1 > (668) 5-(3-methyl(3-hydrobenzothiazol-2-ylidene))-2-thioxo-1,3-thiazolidin-4-one > (668) 3 > (668) 4 > (668) 0 > (668) -3.46417665481567 > (668) 1.18499755859375 > (668) 1 > (668) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -2.0200 1.6400 0.0000 C 0 0 0 0 0 0 -2.0200 0.7000 0.0000 C 0 0 0 0 0 0 -1.2100 0.2300 0.0000 S 0 0 0 0 0 0 -0.4000 0.7000 0.0000 C 0 0 0 0 0 0 -0.4000 1.6400 0.0000 N 0 0 0 0 0 0 0.4000 2.1000 0.0000 C 0 0 0 0 0 0 0.4000 0.2300 0.0000 C 0 0 0 0 0 0 0.4000 -0.7000 0.0000 S 0 0 0 0 0 0 1.2100 -1.1700 0.0000 C 0 0 0 0 0 0 2.0200 -0.7000 0.0000 N 0 0 0 0 0 0 1.2100 0.7000 0.0000 C 0 0 0 0 0 0 1.2100 1.6400 0.0000 O 0 0 0 0 0 0 2.8300 -1.1700 0.0000 C 0 0 0 0 0 0 3.6400 -0.7000 0.0000 C 0 0 0 0 0 0 1.2100 -2.1000 0.0000 S 0 0 0 0 0 0 -2.8300 0.2300 0.0000 C 0 0 0 0 0 0 -3.6400 0.7000 0.0000 C 0 0 0 0 0 0 -3.6400 1.6400 0.0000 C 0 0 0 0 0 0 -2.8300 2.1000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 1 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 9 15 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (669) L202622 > (669) C13H12N2OS3 > (669) 308.449157714844 > (669) > (669) 9 > (669) E > (669) 5 > (669) MyriaScreenII > (669) http://myriascreen.com/ > (669) c12c(s\c(n2C)=C2/SC(N(C2=O)CC)=S)cccc1 > (669) 3-ethyl-5-(3-methyl(3-hydrobenzothiazol-2-ylidene))-2-thioxo-1,3-thiazolidin-4 -one > (669) 3 > (669) 4 > (669) 1 > (669) -4.05038118362427 > (669) 2.17635226249695 > (669) 1 > (669) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -1.2100 1.4600 0.0000 C 0 0 0 0 0 0 -1.2100 0.5300 0.0000 C 0 0 0 0 0 0 -0.4000 0.0600 0.0000 S 0 0 0 0 0 0 0.4000 0.5300 0.0000 C 0 0 0 0 0 0 0.4000 1.4600 0.0000 N 0 0 0 0 0 0 0.8700 2.2700 0.0000 C 0 0 0 0 0 0 1.8000 2.2700 0.0000 C 0 0 0 0 0 0 1.2100 0.0600 0.0000 C 0 0 0 0 0 0 1.2100 -0.8700 0.0000 S 0 0 0 0 0 0 2.0200 -1.3400 0.0000 C 0 0 0 0 0 0 2.8200 -0.8700 0.0000 N 0 0 0 0 0 0 2.0200 0.5300 0.0000 C 0 0 0 0 0 0 2.0200 1.4600 0.0000 O 0 0 0 0 0 0 2.0200 -2.2700 0.0000 S 0 0 0 0 0 0 -2.0200 0.0600 0.0000 C 0 0 0 0 0 0 -2.8200 0.5300 0.0000 C 0 0 0 0 0 0 -2.8200 1.4600 0.0000 C 0 0 0 0 0 0 -2.0200 1.9300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (670) L202649 > (670) C12H10N2OS3 > (670) 294.422271728516 > (670) > (670) 9 > (670) F > (670) 5 > (670) MyriaScreenII > (670) http://myriascreen.com/ > (670) c12c(s\c(n2CC)=C2/SC(NC2=O)=S)cccc1 > (670) 5-(3-ethyl(3-hydrobenzothiazol-2-ylidene))-2-thioxo-1,3-thiazolidin-4-one > (670) 3 > (670) 4 > (670) 1 > (670) -3.69475960731506 > (670) 1.68165516853333 > (670) 1 > (670) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 S 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 N 0 0 0 0 0 0 2.5200 1.7000 0.0000 C 0 0 0 0 0 0 3.3700 1.2100 0.0000 C 0 0 0 0 0 0 4.2100 1.7000 0.0000 C 0 0 0 0 0 0 5.0500 1.2100 0.0000 C 0 0 0 0 0 0 5.0500 0.2400 0.0000 C 0 0 0 0 0 0 4.2100 -0.2400 0.0000 C 0 0 0 0 0 0 3.3700 0.2400 0.0000 C 0 0 0 0 0 0 2.5200 -0.2400 0.0000 O 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 N 0 0 0 0 0 0 -2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3700 0.2400 0.0000 C 0 0 0 0 0 0 -4.2100 -0.2400 0.0000 C 0 0 0 0 0 0 -4.2100 -1.2100 0.0000 C 0 0 0 0 0 0 -3.3700 -1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 -5.0500 0.2400 0.0000 O 0 0 0 0 0 0 -0.8400 1.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 23 2 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 18 22 1 0 19 20 1 0 20 21 2 0 M END > (671) L203343 > (671) C17H14N2O3S > (671) 326.375854492188 > (671) > (671) 9 > (671) G > (671) 5 > (671) MyriaScreenII > (671) http://myriascreen.com/ > (671) C1(/C(SC(N1Cc1ccccc1)=O)=C/Nc1cc(ccc1)O)=O > (671) 5-{[(3-hydroxyphenyl)amino]methylene}-3-benzyl-1,3-thiazolidine-2,4-dione > (671) 5 > (671) 4 > (671) 2 > (671) -3.6969780921936 > (671) 1.3043977022171 > (671) 3 > (671) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -0.4100 1.1900 0.0000 C 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -0.2400 0.0000 S 0 0 0 0 0 0 1.2300 0.2400 0.0000 C 0 0 0 0 0 0 1.2300 1.1900 0.0000 N 0 0 0 0 0 0 2.0500 1.6600 0.0000 C 0 0 0 0 0 0 2.8800 1.1900 0.0000 C 0 0 0 0 0 0 2.8800 0.2400 0.0000 C 0 0 0 0 0 0 3.7000 -0.2400 0.0000 C 0 0 0 0 0 0 4.5200 0.2400 0.0000 C 0 0 0 0 0 0 4.5200 1.1900 0.0000 C 0 0 0 0 0 0 3.7000 1.6600 0.0000 C 0 0 0 0 0 0 2.0500 -0.2400 0.0000 S 0 0 0 0 0 0 -1.2300 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0500 0.2400 0.0000 S 0 0 0 0 0 0 -2.8800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.8800 -1.1900 0.0000 C 0 0 0 0 0 0 -1.2300 -1.1900 0.0000 N 0 0 0 0 0 0 -0.4100 -1.6600 0.0000 C 0 0 0 0 0 0 -3.7000 -1.6600 0.0000 C 0 0 0 0 0 0 -4.5200 -1.1900 0.0000 C 0 0 0 0 0 0 -4.5200 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7000 0.2400 0.0000 C 0 0 0 0 0 0 -1.2300 1.6600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 24 2 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 14 18 1 0 15 16 1 0 16 17 2 0 16 23 1 0 17 18 1 0 17 20 1 0 18 19 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (672) L203386 > (672) C18H14N2OS3 > (672) 370.520050048828 > (672) > (672) 9 > (672) H > (672) 5 > (672) MyriaScreenII > (672) http://myriascreen.com/ > (672) C1(/C(SC(N1Cc1ccccc1)=S)=c1/sc2c(cccc2)n1C)=O > (672) 5-(3-methyl(3-hydrobenzothiazol-2-ylidene))-3-benzyl-2-thioxo-1,3-thiazolidin- 4-one > (672) 3 > (672) 4 > (672) 1 > (672) -4.80623865127563 > (672) 3.5556366443634 > (672) 1 > (672) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.4100 0.4800 0.0000 C 0 0 0 0 0 0 0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 1.2300 -0.9500 0.0000 S 0 0 0 0 0 0 2.0600 -0.4800 0.0000 C 0 0 0 0 0 0 2.0600 0.4800 0.0000 N 0 0 0 0 0 0 2.8800 0.9500 0.0000 C 0 0 0 0 0 0 2.8800 1.9000 0.0000 C 0 0 0 0 0 0 3.7000 2.3800 0.0000 C 0 0 0 0 0 0 4.5300 1.9000 0.0000 C 0 0 0 0 0 0 4.5300 0.9500 0.0000 C 0 0 0 0 0 0 3.7000 0.4800 0.0000 C 0 0 0 0 0 0 2.8800 -0.9500 0.0000 S 0 0 0 0 0 0 -0.4100 -0.9500 0.0000 C 0 0 0 0 0 0 -1.2300 -0.4800 0.0000 S 0 0 0 0 0 0 -2.0600 -0.9500 0.0000 C 0 0 0 0 0 0 -2.0600 -1.9000 0.0000 C 0 0 0 0 0 0 -0.4100 -1.9000 0.0000 N 0 0 0 0 0 0 0.4100 -2.3800 0.0000 C 0 0 0 0 0 0 1.2300 -1.9000 0.0000 C 0 0 0 0 0 0 -2.8800 -2.3800 0.0000 C 0 0 0 0 0 0 -3.7000 -1.9000 0.0000 C 0 0 0 0 0 0 -3.7000 -0.9500 0.0000 C 0 0 0 0 0 0 -2.8800 -0.4800 0.0000 C 0 0 0 0 0 0 -4.5300 -2.3800 0.0000 Cl 0 0 0 0 0 0 -0.4100 0.9500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 25 2 0 2 3 1 0 2 13 2 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 15 23 1 0 16 17 1 0 16 20 1 0 17 18 1 0 18 19 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (673) L203408 > (673) C18H19ClN2OS3 > (673) 411.012451171875 > (673) > (673) 9 > (673) A > (673) 6 > (673) MyriaScreenII > (673) http://myriascreen.com/ > (673) C1(/C(SC(N1C1CCCCC1)=S)=c1/sc2c(cc(cc2)Cl)n1CC)=O > (673) 5-(5-chloro-3-ethyl(3-hydrobenzothiazol-2-ylidene))-3-cyclohexyl-2-thioxo-1,3- thiazolidin-4-one > (673) 3 > (673) 4 > (673) 2 > (673) -5.3203296661377 > (673) 4.88769340515137 > (673) 1 > (673) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 0.4100 0.4700 0.0000 C 0 0 0 0 0 0 0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 1.2300 -0.9500 0.0000 S 0 0 0 0 0 0 2.0500 -0.4700 0.0000 C 0 0 0 0 0 0 2.0500 0.4700 0.0000 N 0 0 0 0 0 0 2.8800 0.9500 0.0000 C 0 0 0 0 0 0 3.7000 0.4700 0.0000 C 0 0 0 0 0 0 4.5200 0.9500 0.0000 C 0 0 0 0 0 0 4.5200 1.9000 0.0000 C 0 0 0 0 0 0 3.7000 2.3700 0.0000 C 0 0 0 0 0 0 2.8800 1.9000 0.0000 C 0 0 0 0 0 0 2.8800 -0.9500 0.0000 S 0 0 0 0 0 0 -0.4100 -0.9500 0.0000 C 0 0 0 0 0 0 -1.2300 -0.4700 0.0000 S 0 0 0 0 0 0 -2.0500 -0.9500 0.0000 C 0 0 0 0 0 0 -2.0500 -1.9000 0.0000 C 0 0 0 0 0 0 -0.4100 -1.9000 0.0000 N 0 0 0 0 0 0 0.4100 -2.3700 0.0000 C 0 0 0 0 0 0 -2.8800 -2.3700 0.0000 C 0 0 0 0 0 0 -3.7000 -1.9000 0.0000 C 0 0 0 0 0 0 -3.7000 -0.9500 0.0000 C 0 0 0 0 0 0 -2.8800 -0.4700 0.0000 C 0 0 0 0 0 0 -4.5200 -2.3700 0.0000 Cl 0 0 0 0 0 0 -0.4100 0.9500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 24 2 0 2 3 1 0 2 13 2 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 15 22 1 0 16 17 1 0 16 19 1 0 17 18 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (674) L203416 > (674) C17H17ClN2OS3 > (674) 396.985565185547 > (674) > (674) 9 > (674) B > (674) 6 > (674) MyriaScreenII > (674) http://myriascreen.com/ > (674) C1(/C(SC(N1C1CCCCC1)=S)=c1/sc2c(cc(cc2)Cl)n1C)=O > (674) 5-(5-chloro-3-methyl(3-hydrobenzothiazol-2-ylidene))-3-cyclohexyl-2-thioxo-1,3 -thiazolidin-4-one > (674) 3 > (674) 4 > (674) 1 > (674) -5.08975076675415 > (674) 4.39103937149048 > (674) 1 > (674) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.8400 -0.9700 0.0000 S 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 N 0 0 0 0 0 0 1.6800 0.4900 0.0000 C 0 0 0 0 0 0 1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 2.5200 -1.9400 0.0000 N 0 0 0 0 0 0 3.3600 -2.4300 0.0000 C 0 0 0 0 0 0 4.2000 -1.9400 0.0000 C 0 0 0 0 0 0 4.2000 -0.9700 0.0000 C 0 0 0 0 0 0 3.3600 -0.4900 0.0000 C 0 0 0 0 0 0 1.6800 -2.4300 0.0000 C 0 0 0 0 0 0 2.5200 0.9700 0.0000 O 0 0 0 0 0 0 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 0.4900 0.0000 C 0 0 0 0 0 0 -2.5200 0.9700 0.0000 C 0 0 0 0 0 0 -2.5200 1.9400 0.0000 C 0 0 0 0 0 0 -3.3600 2.4300 0.0000 C 0 0 0 0 0 0 -4.2000 1.9400 0.0000 C 0 0 0 0 0 0 -4.2000 0.9700 0.0000 C 0 0 0 0 0 0 -3.3600 0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 22 2 0 3 4 1 0 3 14 1 0 4 5 1 0 4 13 2 0 5 6 2 0 6 7 1 0 6 11 1 0 7 8 1 0 7 12 1 0 8 9 2 0 9 10 1 0 10 11 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (675) L208337 > (675) C17H16N2OS2 > (675) 328.458923339844 > (675) > (675) 9 > (675) C > (675) 6 > (675) MyriaScreenII > (675) http://myriascreen.com/ > (675) S\1C(N(C(C1=c1/n(cccc1)C)=O)CCc1ccccc1)=S > (675) 5-(1-methyl(2-hydropyridylidene))-3-(2-phenylethyl)-2-thioxo-1,3-thiazolidin-4 -one > (675) 3 > (675) 4 > (675) 2 > (675) -4.53960561752319 > (675) 3.16856384277344 > (675) 1 > (675) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 21 0 0 0 0 0 0 0 0999 V2000 2.0500 1.2700 0.0000 C 0 0 0 0 0 0 1.1800 1.1100 0.0000 C 0 0 0 0 0 0 0.8800 0.2800 0.0000 C 0 0 0 0 0 0 1.4500 -0.3900 0.0000 N 0 0 0 0 0 0 2.3100 -0.2400 0.0000 C 0 0 0 0 0 0 2.8800 -0.9100 0.0000 O 0 0 0 0 0 0 1.1500 -1.2200 0.0000 C 0 0 0 0 0 0 1.1500 -2.1000 0.0000 C 0 0 0 0 0 0 1.9100 -2.5400 0.0000 O 0 0 0 0 0 0 0.3800 -2.5400 0.0000 O 0 0 0 0 0 0 0.0100 0.1300 0.0000 O 0 0 0 0 0 0 0.6100 1.7900 0.0000 C 0 0 0 0 0 0 0.9100 2.6200 0.0000 C 0 0 0 0 0 0 1.7800 2.7700 0.0000 C 0 0 0 0 0 0 2.3500 2.0900 0.0000 C 0 0 0 0 0 0 3.1700 2.0400 0.0000 C 0 0 0 0 0 0 3.3200 1.1700 0.0000 C 0 0 0 0 0 0 4.0000 1.7400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 10 2 0 12 13 1 0 12 17 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 17 18 1 0 M END > (676) L209864 > (676) C13H13NO4 > (676) 247.250564575195 > (676) > (676) 9 > (676) D > (676) 6 > (676) MyriaScreenII > (676) http://myriascreen.com/ > (676) C1(C2C(C3C=CC2C2C3C2)C(N1CC(O)=O)=O)=O > (676) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.0<2,6>.0<8,10>]dodec-11-en-4-yl)acetic acid > (676) 5 > (676) 4 > (676) 2 > (676) -3.52465796470642 > (676) 2.20330786705017 > (676) 4 > (676) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -0.3900 -3.7000 0.0000 C 0 0 0 0 0 0 0.3900 -3.2500 0.0000 C 0 0 0 0 0 0 0.3900 -2.3600 0.0000 C 0 0 0 0 0 0 -0.3900 -1.9100 0.0000 N 0 0 0 0 0 0 -1.1600 -2.3600 0.0000 C 0 0 0 0 0 0 -1.9400 -1.9100 0.0000 O 0 0 0 0 0 0 -0.3900 -1.0200 0.0000 C 0 0 0 0 0 0 -1.1600 -0.5700 0.0000 C 0 0 0 0 0 0 -1.9400 -1.0200 0.0000 O 0 0 0 0 0 0 -1.1600 0.3300 0.0000 O 0 0 0 0 0 0 0.3900 -0.5700 0.0000 C 0 0 0 0 0 0 0.3900 0.3300 0.0000 C 0 0 0 0 0 0 1.1600 -1.0200 0.0000 C 0 0 0 0 0 0 1.1600 -1.9100 0.0000 O 0 0 0 0 0 0 1.1600 -3.7000 0.0000 C 0 0 0 0 0 0 1.1600 -4.6000 0.0000 C 0 0 0 0 0 0 0.3900 -5.0400 0.0000 C 0 0 0 0 0 0 -0.3900 -4.6000 0.0000 C 0 0 0 0 0 0 -1.1900 -4.8300 0.0000 C 0 0 0 0 0 0 -1.6400 -4.0500 0.0000 C 0 0 0 0 0 0 -2.0800 -4.8300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 14 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 11 1 0 8 9 2 0 8 10 1 0 11 12 1 0 11 13 1 0 15 16 1 0 15 20 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 20 21 1 0 M END > (677) L209880 > (677) C16H19NO4 > (677) 289.331207275391 > (677) > (677) 9 > (677) E > (677) 6 > (677) MyriaScreenII > (677) http://myriascreen.com/ > (677) C1(C2C(C3C=CC2C2C3C2)C(N1C(C(=O)O)C(C)C)=O)=O > (677) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.0<2,6>.0<8,10>]dodec-11-en-4-yl)-3-methylbu tanoic acid > (677) 5 > (677) 4 > (677) 3 > (677) -4.21385669708252 > (677) 3.6818060874939 > (677) 4 > (677) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -0.4000 -0.4600 0.0000 N 0 0 0 0 0 0 -1.2100 0.0000 0.0000 C 0 0 0 0 0 0 -1.2100 0.9300 0.0000 N 0 0 0 0 0 0 0.4000 0.9300 0.0000 C 0 0 0 0 0 0 0.4000 0.0000 0.0000 C 0 0 0 0 0 0 1.2100 -0.4600 0.0000 C 0 0 0 0 0 0 2.0100 0.0000 0.0000 C 0 0 0 0 0 0 2.0100 0.9300 0.0000 C 0 0 0 0 0 0 1.2100 1.3900 0.0000 C 0 0 0 0 0 0 2.8100 -0.4600 0.0000 S 0 0 0 0 0 0 3.6200 0.0000 0.0000 O 0 0 0 0 0 0 2.8100 -1.3900 0.0000 O 0 0 0 0 0 0 2.8100 0.4600 0.0000 O 0 0 0 0 0 0 -2.8100 0.9300 0.0000 N 0 0 0 0 0 0 -2.8100 0.0000 0.0000 C 0 0 0 0 0 0 -2.0100 -0.4600 0.0000 C 0 0 0 0 0 0 -3.6200 -0.4600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 14 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 10 12 2 0 10 13 2 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > (678) L210714 > (678) C10H9N3O3S > (678) 251.265884399414 > (678) > (678) 9 > (678) F > (678) 6 > (678) MyriaScreenII > (678) http://myriascreen.com/ > (678) n1c2n(c3c1cc(cc3)S(O)(=O)=O)[nH]c(c2)C > (678) 2-methyl-3-pyrazolino[1,5-a]benzimidazole-6-sulfonic acid > (678) 6 > (678) 4 > (678) 2 > (678) -3.44909000396729 > (678) 2.03635382652283 > (678) 3 > (678) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -2.7400 -1.2200 0.0000 N 0 0 0 0 0 0 -2.7400 -2.2000 0.0000 C 0 0 0 0 0 0 -1.8900 -2.6900 0.0000 N 0 0 0 0 0 0 -1.0400 -2.2000 0.0000 C 0 0 0 0 0 0 -1.0400 -1.2200 0.0000 C 0 0 0 0 0 0 -1.8900 -0.7300 0.0000 C 0 0 0 0 0 0 -1.8900 0.2400 0.0000 O 0 0 0 0 0 0 -0.2000 -0.7300 0.0000 N 0 0 0 0 0 0 0.6500 -1.2200 0.0000 C 0 0 0 0 0 0 0.6500 -2.2000 0.0000 N 0 0 0 0 0 0 1.6300 -1.2200 0.0000 N 0 0 0 0 0 0 2.1200 -2.0700 0.0000 C 0 0 0 0 0 0 3.1000 -2.0700 0.0000 C 0 0 0 0 0 0 3.5900 -1.2200 0.0000 C 0 0 0 0 0 0 3.1000 -0.3800 0.0000 C 0 0 0 0 0 0 2.1200 -0.3800 0.0000 C 0 0 0 0 0 0 -0.2000 0.2400 0.0000 C 0 0 0 0 0 0 0.6500 0.7300 0.0000 C 0 0 0 0 0 0 0.6500 1.7100 0.0000 C 0 0 0 0 0 0 1.5000 2.2000 0.0000 C 0 0 0 0 0 0 2.3500 1.7100 0.0000 C 0 0 0 0 0 0 2.3500 0.7300 0.0000 C 0 0 0 0 0 0 1.5000 0.2400 0.0000 C 0 0 0 0 0 0 1.5000 3.1800 0.0000 C 0 0 0 0 0 0 0.6500 3.6700 0.0000 C 0 0 0 0 0 0 -0.2000 3.1800 0.0000 C 0 0 0 0 0 0 -0.2000 2.2000 0.0000 C 0 0 0 0 0 0 -1.8900 -3.6700 0.0000 C 0 0 0 0 0 0 -3.5900 -2.6900 0.0000 O 0 0 0 0 0 0 -3.5900 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 30 1 0 2 3 1 0 2 29 2 0 3 4 1 0 3 28 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 27 1 0 20 21 2 0 20 24 1 0 21 22 1 0 22 23 2 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (679) L213918 > (679) C23H25N5O2 > (679) 403.484008789063 > (679) > (679) 9 > (679) G > (679) 6 > (679) MyriaScreenII > (679) http://myriascreen.com/ > (679) n1(c(n(c2c(c1=O)n(c(n2)N1CCCCC1)Cc1c2c(ccc1)cccc2)C)=O)C > (679) 1,3-dimethyl-7-(naphthylmethyl)-8-piperidyl-1,3,7-trihydropurine-2,6-dione > (679) 7 > (679) 4 > (679) 2 > (679) -5.45120429992676 > (679) 4.65890836715698 > (679) 2 > (679) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.7000 0.2400 0.0000 N 0 0 0 0 0 0 -3.7000 -0.7100 0.0000 C 0 0 0 0 0 0 -2.8800 -1.1900 0.0000 N 0 0 0 0 0 0 -2.0500 -0.7100 0.0000 C 0 0 0 0 0 0 -2.0500 0.2400 0.0000 C 0 0 0 0 0 0 -2.8800 0.7100 0.0000 C 0 0 0 0 0 0 -2.8800 1.6600 0.0000 O 0 0 0 0 0 0 -1.2300 0.7100 0.0000 N 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -0.7100 0.0000 N 0 0 0 0 0 0 0.4100 0.7100 0.0000 N 0 0 0 0 0 0 0.4100 1.6600 0.0000 C 0 0 0 0 0 0 -0.4100 2.1300 0.0000 C 0 0 0 0 0 0 1.2300 2.1300 0.0000 C 0 0 0 0 0 0 1.2300 0.2400 0.0000 C 0 0 0 0 0 0 2.0500 0.7100 0.0000 C 0 0 0 0 0 0 2.8800 0.2400 0.0000 C 0 0 0 0 0 0 2.8800 -0.7100 0.0000 C 0 0 0 0 0 0 3.7000 -1.1900 0.0000 C 0 0 0 0 0 0 4.5200 -0.7100 0.0000 C 0 0 0 0 0 0 4.5200 0.2400 0.0000 C 0 0 0 0 0 0 3.7000 0.7100 0.0000 C 0 0 0 0 0 0 -2.8800 -2.1300 0.0000 C 0 0 0 0 0 0 -4.5200 -1.1900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 23 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 13 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 15 1 0 12 13 2 0 12 14 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (680) L214205 > (680) C17H17N5O2 > (680) 323.3544921875 > (680) > (680) 9 > (680) H > (680) 6 > (680) MyriaScreenII > (680) http://myriascreen.com/ > (680) [nH]1c(n(c2c(c1=O)n1c(n2)n(c(c1)C)CCc1ccccc1)C)=O > (680) 1,7-dimethyl-8-(2-phenylethyl)-1,3,5-trihydro-4-imidazolino[1,2-h]purine-2,4-d ione > (680) 7 > (680) 4 > (680) 2 > (680) -4.46771621704102 > (680) 3.26407098770142 > (680) 2 > (680) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 1.2800 -2.4100 0.0000 C 0 0 0 0 0 0 1.2800 -3.4500 0.0000 C 0 0 0 0 0 0 2.1900 -4.0100 0.0000 N 0 0 0 0 0 0 0.4100 -3.9300 0.0000 O 0 0 0 0 0 0 -0.4100 -3.4000 0.0000 C 0 0 0 0 0 0 -0.4100 -2.4100 0.0000 C 0 0 0 0 0 0 0.4100 -1.9300 0.0000 C 0 0 0 0 0 0 0.4100 -0.9400 0.0000 C 0 0 0 0 0 0 -0.4600 -0.4600 0.0000 C 0 0 0 0 0 0 -0.4600 0.5400 0.0000 C 0 0 0 0 0 0 0.4100 1.0600 0.0000 C 0 0 0 0 0 0 0.3700 2.0600 0.0000 C 0 0 0 0 0 0 1.2300 2.5300 0.0000 O 0 0 0 0 0 0 1.2800 3.4800 0.0000 C 0 0 0 0 0 0 2.1400 4.0100 0.0000 C 0 0 0 0 0 0 -0.4600 2.5300 0.0000 O 0 0 0 0 0 0 1.2800 0.5000 0.0000 C 0 0 0 0 0 0 1.2800 -0.4600 0.0000 C 0 0 0 0 0 0 -1.2800 -1.9300 0.0000 C 0 0 0 0 0 0 -2.1400 -2.4500 0.0000 C 0 0 0 0 0 0 -3.0100 -1.9800 0.0000 C 0 0 0 0 0 0 -3.0100 -0.9700 0.0000 C 0 0 0 0 0 0 -2.1400 -0.4600 0.0000 C 0 0 0 0 0 0 -1.2800 -0.9400 0.0000 C 0 0 0 0 0 0 -1.3200 -3.9700 0.0000 C 0 0 0 0 0 0 2.1900 -1.8400 0.0000 C 0 0 0 0 0 0 3.0500 -1.3500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 26 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 25 1 0 6 7 1 0 6 19 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 2 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 1 0 17 18 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 26 27 3 0 M END > (681) ST014367 > (681) C22H20N2O3 > (681) 360.412475585938 > (681) > (681) 9 > (681) A > (681) 7 > (681) MyriaScreenII > (681) http://myriascreen.com/ > (681) C1(=C(OC(=C(C1c1ccc(C(=O)OCC)cc1)c1ccccc1)C)N)C#N > (681) ethyl 4-(2-amino-3-cyano-6-methyl-5-phenyl-4H-pyran-4-yl)benzoate > (681) 5 > (681) 4 > (681) 2 > (681) -5.09132432937622 > (681) 4.9764142036438 > (681) 3 > (681) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 2.0800 -0.9500 0.0000 C 0 0 0 0 0 0 2.0800 -1.9300 0.0000 C 0 0 0 0 0 0 3.0300 -2.4700 0.0000 N 0 0 0 0 0 0 1.2300 -2.4700 0.0000 O 0 0 0 0 0 0 0.3800 -1.9300 0.0000 C 0 0 0 0 0 0 0.3800 -0.9500 0.0000 C 0 0 0 0 0 0 1.2300 -0.4500 0.0000 C 0 0 0 0 0 0 1.2300 0.5400 0.0000 C 0 0 0 0 0 0 2.0800 1.0200 0.0000 C 0 0 0 0 0 0 2.0800 2.0100 0.0000 C 0 0 0 0 0 0 1.2300 2.5100 0.0000 C 0 0 0 0 0 0 0.3800 2.0100 0.0000 C 0 0 0 0 0 0 0.3800 1.0200 0.0000 C 0 0 0 0 0 0 1.2300 3.5000 0.0000 F 0 0 0 0 0 0 -0.5100 -0.4500 0.0000 C 0 0 0 0 0 0 -0.5100 -2.4700 0.0000 C 0 0 0 0 0 0 -0.5100 -3.5000 0.0000 O 0 0 0 0 0 0 -1.3600 -1.9700 0.0000 O 0 0 0 0 0 0 -1.3600 -0.9900 0.0000 C 0 0 0 0 0 0 -2.2100 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0700 -0.9900 0.0000 C 0 0 0 0 0 0 -3.9200 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9200 0.4900 0.0000 C 0 0 0 0 0 0 -3.0700 0.9900 0.0000 C 0 0 0 0 0 0 -2.2100 0.4900 0.0000 C 0 0 0 0 0 0 3.0300 -0.4500 0.0000 C 0 0 0 0 0 0 3.9800 -0.0200 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 26 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 16 1 0 6 7 1 0 6 15 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 26 27 3 0 M END > (682) ST014368 > (682) C21H17FN2O3 > (682) 364.376068115234 > (682) > (682) 9 > (682) B > (682) 7 > (682) MyriaScreenII > (682) http://myriascreen.com/ > (682) C1(=C(OC(=C(C1c1ccc(cc1)F)C)C(OCc1ccccc1)=O)N)C#N > (682) phenylmethyl 6-amino-5-cyano-4-(4-fluorophenyl)-3-methyl-4H-pyran-2-carboxylat e > (682) 5 > (682) 4 > (682) 3 > (682) -4.73339605331421 > (682) 4.05692338943481 > (682) 3 > (682) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 1.7100 -0.2600 0.0000 C 0 0 0 0 0 0 1.7100 -1.2400 0.0000 C 0 0 0 0 0 0 2.5900 -1.7200 0.0000 N 0 0 0 0 0 0 0.8200 -1.7400 0.0000 O 0 0 0 0 0 0 -0.0300 -1.2400 0.0000 C 0 0 0 0 0 0 -0.0300 -0.2400 0.0000 C 0 0 0 0 0 0 0.8200 0.2600 0.0000 C 0 0 0 0 0 0 0.8200 1.2400 0.0000 C 0 0 0 0 0 0 1.7100 1.7600 0.0000 O 0 0 0 0 0 0 1.6800 2.7700 0.0000 C 0 0 0 0 0 0 2.5400 3.2600 0.0000 C 0 0 0 0 0 0 -0.0300 1.7400 0.0000 O 0 0 0 0 0 0 -0.8900 0.2800 0.0000 C 0 0 0 0 0 0 -0.8900 -1.7600 0.0000 C 0 0 0 0 0 0 -1.7500 -1.2700 0.0000 C 0 0 0 0 0 0 -2.6100 -1.7600 0.0000 C 0 0 0 0 0 0 -2.5900 -2.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -3.2600 0.0000 C 0 0 0 0 0 0 -0.8700 -2.7700 0.0000 C 0 0 0 0 0 0 -3.4700 -3.2600 0.0000 Cl 0 0 0 0 0 0 2.5900 0.2300 0.0000 C 0 0 0 0 0 0 3.4700 0.7100 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 21 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 14 1 0 6 7 1 0 6 13 1 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 21 22 3 0 M END > (683) ST014373 > (683) C16H15ClN2O3 > (683) 318.759490966797 > (683) > (683) 9 > (683) C > (683) 7 > (683) MyriaScreenII > (683) http://myriascreen.com/ > (683) C1(=C(OC(=C(C1C(=O)OCC)C)c1ccc(cc1)Cl)N)C#N > (683) ethyl 6-amino-2-(4-chlorophenyl)-5-cyano-3-methyl-4H-pyran-4-carboxylate > (683) 5 > (683) 4 > (683) 3 > (683) -4.28207206726074 > (683) 3.41066265106201 > (683) 3 > (683) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 3.3000 -4.4200 0.0000 C 0 0 0 0 0 0 2.3900 -4.8900 0.0000 C 0 0 0 0 0 0 1.5600 -4.3500 0.0000 C 0 0 0 0 0 0 1.5700 -3.3500 0.0000 C 0 0 0 0 0 0 2.4600 -2.9000 0.0000 C 0 0 0 0 0 0 3.3000 -3.4200 0.0000 C 0 0 0 0 0 0 0.7400 -2.8000 0.0000 N 0 0 0 0 0 0 0.7900 -1.8200 0.0000 C 0 0 0 0 0 0 -0.0400 -1.2800 0.0000 C 0 0 0 0 0 0 0.0100 -0.1400 0.0000 N 0 0 0 0 0 0 0.8800 0.3600 0.0000 C 0 0 0 0 0 0 0.8800 1.3700 0.0000 C 0 0 0 0 0 0 0.0100 1.8700 0.0000 C 0 0 0 0 0 0 -0.8600 1.3700 0.0000 C 0 0 0 0 0 0 -0.8600 0.3600 0.0000 C 0 0 0 0 0 0 -1.7100 -0.1300 0.0000 C 0 0 0 0 0 0 -2.6100 0.2800 0.0000 C 0 0 0 0 0 0 -3.3000 -0.4700 0.0000 C 0 0 0 0 0 0 -2.7900 -1.3200 0.0000 C 0 0 0 0 0 0 -1.8300 -1.1400 0.0000 S 0 0 0 0 0 0 0.0100 2.8600 0.0000 C 0 0 0 0 0 0 -0.8400 3.3500 0.0000 C 0 0 0 0 0 0 -0.8600 4.3500 0.0000 C 0 0 0 0 0 0 -0.0200 4.8900 0.0000 C 0 0 0 0 0 0 0.8400 4.3800 0.0000 C 0 0 0 0 0 0 0.8700 3.3900 0.0000 C 0 0 0 0 0 0 1.7400 1.8700 0.0000 C 0 0 0 0 0 0 2.6100 2.3700 0.0000 N 0 0 0 0 0 0 1.7500 0.0500 0.0000 S 0 0 0 0 0 0 1.6700 -1.3600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 30 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 29 2 0 12 13 2 0 12 27 1 0 13 14 1 0 13 21 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 27 28 3 0 M END > (684) ST014389 > (684) C24H17N3OS2 > (684) 427.550598144531 > (684) > (684) 9 > (684) D > (684) 7 > (684) MyriaScreenII > (684) http://myriascreen.com/ > (684) c1ccc(NC(Cn2c(c(C#N)c(cc2c2sccc2)c2ccccc2)=S)=O)cc1 > (684) 2-(3-cyano-4-phenyl-6-(2-thienyl)-2-thioxohydropyridyl)-N-phenylacetamide > (684) 4 > (684) 4 > (684) 3 > (684) -5.48332452774048 > (684) 5.08105945587158 > (684) 1 > (684) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 0.8300 -2.4800 0.0000 C 0 0 0 0 0 0 0.8300 -3.4400 0.0000 C 0 0 0 0 0 0 1.7300 -3.9400 0.0000 N 0 0 0 0 0 0 -0.0400 -3.9700 0.0000 O 0 0 0 0 0 0 -0.8900 -3.4700 0.0000 C 0 0 0 0 0 0 -0.8900 -2.4600 0.0000 C 0 0 0 0 0 0 -0.0400 -1.9700 0.0000 C 0 0 0 0 0 0 -0.0400 -0.9800 0.0000 C 0 0 0 0 0 0 0.8300 -0.4600 0.0000 C 0 0 0 0 0 0 0.8300 0.5200 0.0000 C 0 0 0 0 0 0 -0.0400 1.0100 0.0000 C 0 0 0 0 0 0 -0.8900 0.5200 0.0000 C 0 0 0 0 0 0 -0.8900 -0.4900 0.0000 C 0 0 0 0 0 0 -0.0400 2.0000 0.0000 O 0 0 0 0 0 0 -0.8900 2.4900 0.0000 C 0 0 0 0 0 0 -0.8900 3.5000 0.0000 C 0 0 0 0 0 0 -1.7600 3.9900 0.0000 C 0 0 0 0 0 0 -1.7600 4.9700 0.0000 C 0 0 0 0 0 0 1.7100 1.0400 0.0000 O 0 0 0 0 0 0 2.5800 0.5500 0.0000 C 0 0 0 0 0 0 -1.7600 -1.9700 0.0000 C 0 0 0 0 0 0 -2.6400 -2.4800 0.0000 C 0 0 0 0 0 0 -2.6400 -3.4400 0.0000 C 0 0 0 0 0 0 -1.7600 -3.9700 0.0000 C 0 0 0 0 0 0 -1.7600 -4.9700 0.0000 O 0 0 0 0 0 0 1.7300 -1.9900 0.0000 C 0 0 0 0 0 0 2.6400 -1.5300 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 26 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 24 1 0 6 7 1 0 6 21 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 19 1 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 26 27 3 0 M END > (685) ST014393 > (685) C21H24N2O4 > (685) 368.432647705078 > (685) > (685) 9 > (685) E > (685) 7 > (685) MyriaScreenII > (685) http://myriascreen.com/ > (685) C1(=C(OC2=C(C1c1cc(OC)c(cc1)OCCCC)CCCC2=O)N)C#N > (685) 2-amino-4-(4-butoxy-3-methoxyphenyl)-8-oxo-4H-5,6,7-trihydrochromene-3-carboni trile > (685) 6 > (685) 4 > (685) 6 > (685) -4.608971118927 > (685) 3.47303509712219 > (685) 4 > (685) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.7800 0.0300 0.0000 C 0 0 0 0 0 0 -1.5500 -0.6200 0.0000 C 0 0 0 0 0 0 -1.3800 -1.6100 0.0000 C 0 0 0 0 0 0 -2.1400 -2.2600 0.0000 C 0 0 0 0 0 0 -3.0700 -1.9200 0.0000 C 0 0 0 0 0 0 -3.2400 -0.9300 0.0000 C 0 0 0 0 0 0 -2.4900 -0.2800 0.0000 C 0 0 0 0 0 0 -0.4300 -1.9500 0.0000 Cl 0 0 0 0 0 0 -0.9600 1.0200 0.0000 O 0 0 0 0 0 0 0.2100 0.0300 0.0000 N 0 0 0 0 0 0 1.2300 0.0200 0.0000 C 0 0 0 0 0 0 1.7400 0.8800 0.0000 C 0 0 0 0 0 0 2.7400 0.8700 0.0000 C 0 0 0 0 0 0 3.2600 1.7200 0.0000 C 0 0 0 0 0 0 2.7700 2.5700 0.0000 C 0 0 0 0 0 0 1.7700 2.6000 0.0000 C 0 0 0 0 0 0 1.2400 1.7500 0.0000 C 0 0 0 0 0 0 1.7100 -0.8600 0.0000 C 0 0 0 0 0 0 2.7100 -0.8700 0.0000 C 0 0 0 0 0 0 3.2100 -1.7300 0.0000 C 0 0 0 0 0 0 2.6800 -2.6000 0.0000 C 0 0 0 0 0 0 1.6900 -2.5800 0.0000 C 0 0 0 0 0 0 1.2100 -1.7100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 10 11 1 0 11 12 1 0 11 18 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (686) ST014427 > (686) C20H16ClNO > (686) 321.805877685547 > (686) > (686) 9 > (686) F > (686) 7 > (686) MyriaScreenII > (686) http://myriascreen.com/ > (686) C(NC(c1ccccc1)c1ccccc1)(c1c(Cl)cccc1)=O > (686) N-(diphenylmethyl)(2-chlorophenyl)carboxamide > (686) 2 > (686) 3 > (686) 2 > (686) -5.29015588760376 > (686) 6.1515531539917 > (686) 1 > (686) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.0500 0.2700 0.0000 C 0 0 0 0 0 0 -0.7100 -0.4600 0.0000 C 0 0 0 0 0 0 -1.6900 -0.2800 0.0000 C 0 0 0 0 0 0 -2.3500 -1.0200 0.0000 C 0 0 0 0 0 0 -2.0300 -1.9600 0.0000 C 0 0 0 0 0 0 -2.6900 -2.7200 0.0000 C 0 0 0 0 0 0 -1.9300 -3.3900 0.0000 C 0 0 0 0 0 0 -3.4500 -2.0600 0.0000 C 0 0 0 0 0 0 -3.3600 -3.4800 0.0000 C 0 0 0 0 0 0 -1.0500 -2.1600 0.0000 C 0 0 0 0 0 0 -0.3900 -1.4200 0.0000 C 0 0 0 0 0 0 -0.3600 1.2300 0.0000 O 0 0 0 0 0 0 0.9500 0.2700 0.0000 N 0 0 0 0 0 0 1.7400 0.8700 0.0000 C 0 0 0 0 0 0 2.6500 0.5000 0.0000 C 0 0 0 0 0 0 2.7900 -0.4900 0.0000 C 0 0 0 0 0 0 3.4500 1.1100 0.0000 C 0 0 0 0 0 0 3.3100 2.1000 0.0000 C 0 0 0 0 0 0 2.4000 2.4800 0.0000 C 0 0 0 0 0 0 2.2600 3.4800 0.0000 C 0 0 0 0 0 0 1.6000 1.8600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 1 0 6 8 1 0 6 9 1 0 10 11 2 0 13 14 1 0 14 15 1 0 14 21 2 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 M END > (687) ST014474 > (687) C19H23NO > (687) 281.397766113281 > (687) > (687) 9 > (687) G > (687) 7 > (687) MyriaScreenII > (687) http://myriascreen.com/ > (687) C(Nc1c(ccc(c1)C)C)(c1ccc(C(C)(C)C)cc1)=O > (687) [4-(tert-butyl)phenyl]-N-(2,5-dimethylphenyl)carboxamide > (687) 2 > (687) 3 > (687) 0 > (687) -5.20147514343262 > (687) 6.23369121551514 > (687) 1 > (687) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 0.5400 2.3800 0.0000 C 0 0 0 0 0 0 1.4200 2.7900 0.0000 C 0 0 0 0 0 0 1.6800 3.7500 0.0000 C 0 0 0 0 0 0 0.9800 4.4500 0.0000 C 0 0 0 0 0 0 1.2400 5.4100 0.0000 C 0 0 0 0 0 0 2.2200 5.6900 0.0000 C 0 0 0 0 0 0 2.9400 4.9500 0.0000 C 0 0 0 0 0 0 2.6500 4.0000 0.0000 C 0 0 0 0 0 0 2.1200 2.0900 0.0000 O 0 0 0 0 0 0 1.6400 1.2000 0.0000 C 0 0 0 0 0 0 0.6700 1.3800 0.0000 C 0 0 0 0 0 0 0.0100 0.6100 0.0000 C 0 0 0 0 0 0 0.3500 -0.3400 0.0000 C 0 0 0 0 0 0 1.3200 -0.5200 0.0000 C 0 0 0 0 0 0 1.9800 0.2500 0.0000 C 0 0 0 0 0 0 1.6900 -1.4800 0.0000 C 0 0 0 0 0 0 1.0400 -2.2200 0.0000 N 0 0 0 0 0 0 1.3800 -3.1800 0.0000 C 0 0 0 0 0 0 0.0700 -2.0400 0.0000 C 0 0 0 0 0 0 -0.3100 -1.1100 0.0000 O 0 0 0 0 0 0 -0.9600 0.7900 0.0000 C 0 0 0 0 0 0 -1.8100 1.3000 0.0000 N 0 0 0 0 0 0 -1.8100 2.2900 0.0000 C 0 0 0 0 0 0 -2.6800 0.7900 0.0000 C 0 0 0 0 0 0 -0.3100 2.8800 0.0000 C 0 0 0 0 0 0 -0.3300 3.8600 0.0000 O 0 0 0 0 0 0 -1.1700 4.3300 0.0000 C 0 0 0 0 0 0 -1.1800 5.3400 0.0000 C 0 0 0 0 0 0 -1.1900 2.3600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 11 1 0 1 25 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 21 1 0 13 14 1 0 13 20 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 21 22 1 0 22 23 1 0 22 24 1 0 25 26 1 0 25 29 2 0 26 27 1 0 27 28 1 0 M END > (688) ST014636 > (688) C23H28N2O4 > (688) 396.486389160156 > (688) > (688) 9 > (688) H > (688) 7 > (688) MyriaScreenII > (688) http://myriascreen.com/ > (688) c1(c(oc2c1c(c(c(CN(C)C)c2)O)CN(C)C)c1ccccc1)C(=O)OCC > (688) ethyl 4,6-bis[(dimethylamino)methyl]-5-hydroxy-2-phenylbenzo[b]furan-3-carboxy late > (688) 6 > (688) 4 > (688) 6 > (688) -5.56713008880615 > (688) 5.57568836212158 > (688) 4 > (688) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 0.8100 0.2400 0.0000 C 0 0 0 0 0 0 0.2600 1.0200 0.0000 C 0 0 0 0 0 0 -0.7100 0.7300 0.0000 C 0 0 0 0 0 0 -0.7100 -0.2600 0.0000 C 0 0 0 0 0 0 -1.5700 -0.7900 0.0000 C 0 0 0 0 0 0 -2.4400 -0.2600 0.0000 C 0 0 0 0 0 0 -2.4400 0.7300 0.0000 C 0 0 0 0 0 0 -1.5700 1.2300 0.0000 C 0 0 0 0 0 0 -1.5700 -1.7800 0.0000 N 0 0 0 0 0 0 -0.7100 -2.2800 0.0000 C 0 0 0 0 0 0 0.1800 -1.7600 0.0000 C 0 0 0 0 0 0 -0.7100 -3.2800 0.0000 O 0 0 0 0 0 0 -2.4400 -2.2800 0.0000 C 0 0 0 0 0 0 -2.4400 -3.2800 0.0000 C 0 0 0 0 0 0 -3.3100 -1.7800 0.0000 O 0 0 0 0 0 0 0.2400 -0.5800 0.0000 S 0 0 0 0 0 0 0.5800 1.9700 0.0000 C 0 0 0 0 0 0 -0.0800 2.7300 0.0000 O 0 0 0 0 0 0 -1.0500 2.5200 0.0000 C 0 0 0 0 0 0 -1.7100 3.2800 0.0000 C 0 0 0 0 0 0 1.5500 2.1800 0.0000 O 0 0 0 0 0 0 1.8100 0.2400 0.0000 N 0 0 0 0 0 0 2.3100 -0.6300 0.0000 C 0 0 0 0 0 0 1.8100 -1.5000 0.0000 C 0 0 0 0 0 0 3.3100 -0.6300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 16 1 0 1 22 1 0 2 3 1 0 2 17 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 16 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 2 0 9 10 1 0 9 13 1 0 10 11 1 0 10 12 2 0 13 14 1 0 13 15 2 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 1 0 22 23 1 0 23 24 1 0 23 25 2 0 M END > (689) ST014658 > (689) C17H18N2O5S > (689) 362.406402587891 > (689) > (689) 9 > (689) A > (689) 8 > (689) MyriaScreenII > (689) http://myriascreen.com/ > (689) c1(c(c2cccc(c2s1)N(C(=O)C)C(=O)C)C(=O)OCC)NC(=O)C > (689) ethyl 7-(N-acetylacetylamino)-2-(acetylamino)benzo[b]thiophene-3-carboxylate > (689) 7 > (689) 4 > (689) 3 > (689) -3.6663293838501 > (689) 0.21390675008297 > (689) 5 > (689) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.9300 -1.5200 0.0000 C 0 0 0 0 0 0 0.4300 -0.6600 0.0000 C 0 0 0 0 0 0 -0.5100 -0.2500 0.0000 C 0 0 0 0 0 0 -0.5100 0.7500 0.0000 C 0 0 0 0 0 0 -1.3700 1.2400 0.0000 C 0 0 0 0 0 0 -2.2500 0.7500 0.0000 C 0 0 0 0 0 0 -2.2300 -0.2700 0.0000 C 0 0 0 0 0 0 -1.3700 -0.7600 0.0000 C 0 0 0 0 0 0 -3.1400 1.2400 0.0000 N 0 0 0 0 0 0 -3.9900 0.7100 0.0000 O 0 0 0 0 0 0 -3.1600 2.2500 0.0000 O 0 0 0 0 0 0 1.4200 -0.6600 0.0000 N 0 0 0 0 0 0 2.2800 -0.1700 0.0000 C 0 0 0 0 0 0 3.1400 -0.6600 0.0000 C 0 0 0 0 0 0 3.9900 -0.1700 0.0000 C 0 0 0 0 0 0 3.9900 0.8400 0.0000 C 0 0 0 0 0 0 3.1400 1.3200 0.0000 C 0 0 0 0 0 0 2.2800 0.8400 0.0000 C 0 0 0 0 0 0 0.2300 -2.2300 0.0000 Cl 0 0 0 0 0 0 1.6300 -2.2500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M CHG 2 9 1 11 -1 M END > (690) ST014699 > (690) C14H10Cl2N2O2 > (690) 309.151092529297 > (690) > (690) 9 > (690) B > (690) 8 > (690) MyriaScreenII > (690) http://myriascreen.com/ > (690) C1(N(c2ccccc2)C1c1ccc([N+]([O-])=O)cc1)(Cl)Cl > (690) 2,2-dichloro-3-(4-nitrophenyl)-1-phenylaziridine > (690) 4 > (690) 4 > (690) 0 > (690) -4.60072088241577 > (690) 4.51032161712646 > (690) 2 > (690) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.5100 -1.5200 0.0000 C 0 0 0 0 0 0 0.0000 -0.6600 0.0000 C 0 0 0 0 0 0 -0.9300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.9300 0.7500 0.0000 C 0 0 0 0 0 0 -1.7900 1.2400 0.0000 C 0 0 0 0 0 0 -2.6800 0.7500 0.0000 C 0 0 0 0 0 0 -2.6600 -0.2700 0.0000 C 0 0 0 0 0 0 -1.7900 -0.7500 0.0000 C 0 0 0 0 0 0 -3.5600 1.2400 0.0000 N 0 0 0 0 0 0 -4.4200 0.7200 0.0000 O 0 0 0 0 0 0 -3.5800 2.2500 0.0000 O 0 0 0 0 0 0 1.0000 -0.6600 0.0000 N 0 0 0 0 0 0 1.8600 -0.1800 0.0000 C 0 0 0 0 0 0 2.7100 -0.6600 0.0000 C 0 0 0 0 0 0 3.5700 -0.1800 0.0000 C 0 0 0 0 0 0 3.5700 0.8300 0.0000 C 0 0 0 0 0 0 2.7100 1.3300 0.0000 C 0 0 0 0 0 0 1.8600 0.8300 0.0000 C 0 0 0 0 0 0 4.4200 1.3500 0.0000 Br 0 0 0 0 0 0 -0.1900 -2.2300 0.0000 Cl 0 0 0 0 0 0 1.2100 -2.2500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M CHG 2 9 1 11 -1 M END > (691) ST014700 > (691) C14H9BrCl2N2O2 > (691) 388.047149658203 > (691) > (691) 9 > (691) C > (691) 8 > (691) MyriaScreenII > (691) http://myriascreen.com/ > (691) C1(N(c2ccc(cc2)Br)C1c1ccc([N+]([O-])=O)cc1)(Cl)Cl > (691) 1-(4-bromophenyl)-2,2-dichloro-3-(4-nitrophenyl)aziridine > (691) 4 > (691) 4 > (691) 0 > (691) -4.93570709228516 > (691) 5.26908826828003 > (691) 2 > (691) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.4400 0.0000 0.0000 C 0 0 0 0 0 0 -0.4400 -0.5100 0.0000 C 0 0 0 0 0 0 -0.4200 -1.5100 0.0000 C 0 0 0 0 0 0 0.4400 -2.0100 0.0000 C 0 0 0 0 0 0 0.4400 -2.9900 0.0000 C 0 0 0 0 0 0 -0.4100 -3.5000 0.0000 C 0 0 0 0 0 0 -1.2800 -3.0000 0.0000 C 0 0 0 0 0 0 -1.2700 -2.0100 0.0000 C 0 0 0 0 0 0 -0.4200 -4.5000 0.0000 Br 0 0 0 0 0 0 -1.3100 -0.0100 0.0000 O 0 0 0 0 0 0 1.2900 -0.5100 0.0000 C 0 0 0 0 0 0 2.1500 -0.0100 0.0000 C 0 0 0 0 0 0 3.0200 -0.5200 0.0000 C 0 0 0 0 0 0 3.8900 -0.0100 0.0000 C 0 0 0 0 0 0 3.8900 1.0100 0.0000 C 0 0 0 0 0 0 3.0100 1.5100 0.0000 C 0 0 0 0 0 0 2.1500 1.0000 0.0000 C 0 0 0 0 0 0 1.2900 -1.5100 0.0000 O 0 0 0 0 0 0 0.4400 1.0000 0.0000 C 0 0 0 0 0 0 1.3100 1.4900 0.0000 C 0 0 0 0 0 0 -0.4300 1.4900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 19 1 0 2 3 1 0 2 10 2 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 11 12 1 0 11 18 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 19 20 1 0 19 21 2 0 M END > (692) ST014742 > (692) C17H13BrO3 > (692) 345.192413330078 > (692) > (692) 9 > (692) D > (692) 8 > (692) MyriaScreenII > (692) http://myriascreen.com/ > (692) C(C(C(=O)c1ccccc1)C(=O)C)(c1ccc(cc1)Br)=O > (692) 1-(4-bromophenyl)-2-(phenylcarbonyl)butane-1,3-dione > (692) 3 > (692) 4 > (692) 3 > (692) -4.18444299697876 > (692) 2.6694803237915 > (692) 3 > (692) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 -0.3900 -2.5400 0.0000 C 0 0 0 0 0 0 -0.6900 -1.5700 0.0000 C 0 0 0 0 0 0 -0.0100 -0.8300 0.0000 C 0 0 0 0 0 0 0.9600 -1.0600 0.0000 C 0 0 0 0 0 0 1.6500 -0.3000 0.0000 C 0 0 0 0 0 0 1.3500 0.6400 0.0000 O 0 0 0 0 0 0 2.6300 -0.5200 0.0000 N 0 0 0 0 0 0 3.3000 0.2200 0.0000 C 0 0 0 0 0 0 4.2800 0.0000 0.0000 C 0 0 0 0 0 0 4.9700 0.7300 0.0000 C 0 0 0 0 0 0 4.6600 1.7000 0.0000 C 0 0 0 0 0 0 3.6800 1.9200 0.0000 C 0 0 0 0 0 0 3.0100 1.1900 0.0000 C 0 0 0 0 0 0 1.2700 -2.0100 0.0000 C 0 0 0 0 0 0 2.2700 -2.2100 0.0000 C 0 0 0 0 0 0 0.6000 -2.7500 0.0000 N 0 0 0 0 0 0 -0.3100 0.1200 0.0000 C 0 0 0 0 0 0 0.3500 0.8600 0.0000 C 0 0 0 0 0 0 0.0400 1.7800 0.0000 C 0 0 0 0 0 0 -0.9300 2.0100 0.0000 C 0 0 0 0 0 0 -1.6000 1.2700 0.0000 C 0 0 0 0 0 0 -1.2900 0.3200 0.0000 C 0 0 0 0 0 0 -1.7000 -1.5700 0.0000 C 0 0 0 0 0 0 -2.0000 -2.5300 0.0000 C 0 0 0 0 0 0 -2.9800 -2.7300 0.0000 C 0 0 0 0 0 0 -3.6300 -1.9900 0.0000 C 0 0 0 0 0 0 -3.3400 -1.0400 0.0000 C 0 0 0 0 0 0 -2.3700 -0.8300 0.0000 C 0 0 0 0 0 0 -1.2000 -3.1100 0.0000 S 0 0 0 0 0 0 1 2 2 0 1 16 1 0 1 29 1 0 2 3 1 0 2 23 1 0 3 4 2 0 3 17 1 0 4 5 1 0 4 14 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 16 2 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 2 0 23 28 1 0 24 25 1 0 24 29 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (693) ST014755 > (693) C25H22N2OS > (693) 398.528564453125 > (693) > (693) 9 > (693) E > (693) 8 > (693) MyriaScreenII > (693) http://myriascreen.com/ > (693) c12c(c(c3ccccc3)c(c(n2)C)C(Nc2ccccc2)=O)c2CCCCc2s1 > (693) (2-methyl-4-phenyl(5,6,7,8-tetrahydrobenzo[b]thiopheno[2,3-b]pyridin-3-yl))-N- benzamide > (693) 3 > (693) 3 > (693) 1 > (693) -6.15336084365845 > (693) 7.48843431472778 > (693) 1 > (693) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -0.8500 -3.4800 0.0000 C 0 0 0 0 0 0 -1.7200 -2.9900 0.0000 C 0 0 0 0 0 0 -1.7200 -1.9900 0.0000 C 0 0 0 0 0 0 -0.8500 -1.4900 0.0000 C 0 0 0 0 0 0 0.0200 -1.9900 0.0000 C 0 0 0 0 0 0 0.0200 -2.9900 0.0000 C 0 0 0 0 0 0 -0.8500 -0.5000 0.0000 S 0 0 0 0 0 0 -1.8500 -0.5000 0.0000 O 0 0 0 0 0 0 0.1600 -0.5000 0.0000 O 0 0 0 0 0 0 -0.8500 0.5000 0.0000 N 0 0 0 0 0 0 0.0400 1.0000 0.0000 C 0 0 0 0 0 0 0.8900 0.5000 0.0000 C 0 0 0 0 0 0 1.7600 1.0000 0.0000 N 0 0 0 0 0 0 2.6300 0.5000 0.0000 C 0 0 0 0 0 0 3.5100 1.0000 0.0000 C 0 0 0 0 0 0 4.3600 0.5000 0.0000 C 0 0 0 0 0 0 0.8900 -0.5000 0.0000 O 0 0 0 0 0 0 -1.7000 1.0000 0.0000 C 0 0 0 0 0 0 -1.7000 1.9900 0.0000 C 0 0 0 0 0 0 -2.5500 2.4800 0.0000 C 0 0 0 0 0 0 -3.4400 1.9900 0.0000 C 0 0 0 0 0 0 -3.4400 1.0000 0.0000 C 0 0 0 0 0 0 -2.5700 0.5000 0.0000 C 0 0 0 0 0 0 -4.3400 2.4800 0.0000 O 0 0 0 0 0 0 -4.3600 3.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 10 18 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 1 0 14 15 1 0 15 16 2 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 24 25 1 0 M END > (694) ST014771 > (694) C18H20N2O4S > (694) 360.433868408203 > (694) > (694) 9 > (694) F > (694) 8 > (694) MyriaScreenII > (694) http://myriascreen.com/ > (694) c1ccc(S(N(CC(=O)NCC=C)c2ccc(cc2)OC)(=O)=O)cc1 > (694) 2-[(4-methoxyphenyl)(phenylsulfonyl)amino]-N-prop-2-enylacetamide > (694) 6 > (694) 4 > (694) 4 > (694) -4.40982627868652 > (694) 2.66783022880554 > (694) 4 > (694) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 0.4900 -0.4200 0.0000 C 0 0 0 0 0 0 -0.5000 -0.4200 0.0000 C 0 0 0 0 0 0 -1.0000 -1.2800 0.0000 O 0 0 0 0 0 0 -0.5000 -2.1500 0.0000 C 0 0 0 0 0 0 0.4800 -2.1500 0.0000 C 0 0 0 0 0 0 0.9800 -3.0400 0.0000 C 0 0 0 0 0 0 0.9800 -1.2800 0.0000 O 0 0 0 0 0 0 -1.0100 -3.0000 0.0000 C 0 0 0 0 0 0 -1.0000 0.4400 0.0000 N 0 0 0 0 0 0 -2.0000 0.4300 0.0000 C 0 0 0 0 0 0 -2.5200 1.2700 0.0000 C 0 0 0 0 0 0 -2.0500 2.1600 0.0000 C 0 0 0 0 0 0 -2.5700 3.0000 0.0000 C 0 0 0 0 0 0 -3.5700 2.9700 0.0000 C 0 0 0 0 0 0 -4.0400 2.0800 0.0000 C 0 0 0 0 0 0 -3.5200 1.2400 0.0000 C 0 0 0 0 0 0 -1.0400 2.1800 0.0000 F 0 0 0 0 0 0 -2.4500 -0.4400 0.0000 O 0 0 0 0 0 0 0.9900 0.4300 0.0000 N 0 0 0 0 0 0 1.9900 0.4300 0.0000 C 0 0 0 0 0 0 2.5000 1.2800 0.0000 C 0 0 0 0 0 0 2.0200 2.1700 0.0000 C 0 0 0 0 0 0 2.5400 3.0400 0.0000 C 0 0 0 0 0 0 3.5500 3.0000 0.0000 C 0 0 0 0 0 0 4.0400 2.1200 0.0000 C 0 0 0 0 0 0 3.5100 1.2600 0.0000 C 0 0 0 0 0 0 1.0000 2.2000 0.0000 F 0 0 0 0 0 0 2.4500 -0.4300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 19 1 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 1 0 9 10 1 0 10 11 1 0 10 18 2 0 11 12 2 0 11 16 1 0 12 13 1 0 12 17 1 0 13 14 2 0 14 15 1 0 15 16 2 0 19 20 1 0 20 21 1 0 20 28 2 0 21 22 1 0 21 26 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 M END > (695) ST014781 > (695) C20H20F2N2O4 > (695) 390.386688232422 > (695) > (695) 9 > (695) G > (695) 8 > (695) MyriaScreenII > (695) http://myriascreen.com/ > (695) C(NC1C(NC(c2c(F)cccc2)=O)OC(C(O1)C)C)(c1c(F)cccc1)=O > (695) (2-fluorophenyl)-N-{3-[(2-fluorophenyl)carbonylamino]-5,6-dimethyl(1,4-dioxan- 2-yl)}carboxamide > (695) 6 > (695) 4 > (695) 4 > (695) -4.58513212203979 > (695) 3.4456033706665 > (695) 4 > (695) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 0.5000 -0.8300 0.0000 C 0 0 0 0 0 0 -0.5000 -0.8300 0.0000 C 0 0 0 0 0 0 -1.0000 -1.6900 0.0000 O 0 0 0 0 0 0 -0.5000 -2.5600 0.0000 C 0 0 0 0 0 0 -1.0100 -3.4100 0.0000 C 0 0 0 0 0 0 0.4900 -2.5600 0.0000 C 0 0 0 0 0 0 0.9900 -3.4500 0.0000 C 0 0 0 0 0 0 0.9900 -1.6900 0.0000 O 0 0 0 0 0 0 -1.0000 0.0400 0.0000 N 0 0 0 0 0 0 -1.9900 0.0300 0.0000 C 0 0 0 0 0 0 -2.5200 0.8600 0.0000 C 0 0 0 0 0 0 -2.0400 1.7500 0.0000 C 0 0 0 0 0 0 -2.5700 2.6000 0.0000 C 0 0 0 0 0 0 -3.5700 2.5700 0.0000 C 0 0 0 0 0 0 -4.0400 1.6800 0.0000 C 0 0 0 0 0 0 -3.5200 0.8300 0.0000 C 0 0 0 0 0 0 -4.0800 3.4300 0.0000 Br 0 0 0 0 0 0 -2.4400 -0.8500 0.0000 O 0 0 0 0 0 0 1.0000 0.0300 0.0000 N 0 0 0 0 0 0 1.9900 0.0300 0.0000 C 0 0 0 0 0 0 2.5000 0.8700 0.0000 C 0 0 0 0 0 0 2.0200 1.7600 0.0000 C 0 0 0 0 0 0 2.5500 2.6300 0.0000 C 0 0 0 0 0 0 3.5600 2.6000 0.0000 C 0 0 0 0 0 0 4.0500 1.7100 0.0000 C 0 0 0 0 0 0 3.5200 0.8500 0.0000 C 0 0 0 0 0 0 4.0800 3.4500 0.0000 Br 0 0 0 0 0 0 2.4500 -0.8400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 19 1 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 9 10 1 0 10 11 1 0 10 18 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 19 20 1 0 20 21 1 0 20 28 2 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 24 27 1 0 25 26 1 0 M END > (696) ST014782 > (696) C20H20Br2N2O4 > (696) 512.197875976563 > (696) > (696) 9 > (696) H > (696) 8 > (696) MyriaScreenII > (696) http://myriascreen.com/ > (696) CC1C(OC(C(NC(c2ccc(cc2)Br)=O)O1)NC(c1ccc(cc1)Br)=O)C > (696) (4-bromophenyl)-N-{3-[(4-bromophenyl)carbonylamino]-5,6-dimethyl(1,4-dioxan-2- yl)}carboxamide > (696) 6 > (696) 3 > (696) 2 > (696) -5.1787543296814 > (696) 4.81011629104614 > (696) 4 > (696) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -3.4200 0.1500 0.0000 C 0 0 0 0 0 0 -2.5400 -0.3700 0.0000 C 0 0 0 0 0 0 -2.5400 -1.3600 0.0000 C 0 0 0 0 0 0 -1.6800 -1.8500 0.0000 C 0 0 0 0 0 0 -0.8200 -1.3600 0.0000 C 0 0 0 0 0 0 0.0700 -1.8700 0.0000 C 0 0 0 0 0 0 -0.8200 -0.3700 0.0000 C 0 0 0 0 0 0 -1.6800 0.1300 0.0000 C 0 0 0 0 0 0 0.0700 0.1500 0.0000 N 0 0 0 0 0 0 0.9500 -0.3400 0.0000 C 0 0 0 0 0 0 1.8100 0.1500 0.0000 N 0 0 0 0 0 0 2.0200 1.1200 0.0000 C 0 0 0 0 0 0 3.0000 1.2300 0.0000 C 0 0 0 0 0 0 3.4200 0.3200 0.0000 C 0 0 0 0 0 0 2.6700 -0.3400 0.0000 C 0 0 0 0 0 0 2.7900 -1.3400 0.0000 O 0 0 0 0 0 0 1.3600 1.8700 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 8 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 1 0 12 17 2 0 13 14 1 0 14 15 1 0 15 16 2 0 M END > (697) ST014816 > (697) C13H16N2O2 > (697) 232.282318115234 > (697) > (697) 9 > (697) A > (697) 9 > (697) MyriaScreenII > (697) http://myriascreen.com/ > (697) Cc1cc(NCN2C(CCC2=O)=O)c(cc1)C > (697) 1-{[(2,5-dimethylphenyl)amino]methyl}azolidine-2,5-dione > (697) 4 > (697) 4 > (697) 1 > (697) -2.97919416427612 > (697) -0.196222797036171 > (697) 2 > (697) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 1.2400 2.5400 0.0000 C 0 0 0 0 0 0 1.2600 1.5400 0.0000 C 0 0 0 0 0 0 0.4000 1.0200 0.0000 C 0 0 0 0 0 0 -0.4700 1.5000 0.0000 C 0 0 0 0 0 0 -0.5000 2.5000 0.0000 C 0 0 0 0 0 0 0.3600 3.0300 0.0000 C 0 0 0 0 0 0 -1.3800 2.9800 0.0000 Cl 0 0 0 0 0 0 -1.3300 0.9800 0.0000 N 0 0 0 0 0 0 -2.1800 0.4700 0.0000 C 0 0 0 0 0 0 -2.1500 -0.5300 0.0000 C 0 0 0 0 0 0 -1.2700 -1.0200 0.0000 C 0 0 0 0 0 0 -1.2600 -2.0200 0.0000 O 0 0 0 0 0 0 -2.1000 -2.5300 0.0000 C 0 0 0 0 0 0 -2.9800 -2.0600 0.0000 C 0 0 0 0 0 0 -3.8300 -2.5800 0.0000 C 0 0 0 0 0 0 -3.8100 -3.5800 0.0000 C 0 0 0 0 0 0 -2.9200 -4.0500 0.0000 C 0 0 0 0 0 0 -2.0700 -3.5300 0.0000 C 0 0 0 0 0 0 -3.0100 -1.0500 0.0000 O 0 0 0 0 0 0 -3.0600 0.9400 0.0000 O 0 0 0 0 0 0 2.1200 1.0600 0.0000 O 0 0 0 0 0 0 2.9800 1.5700 0.0000 C 0 0 0 0 0 0 2.0900 3.0600 0.0000 C 0 0 0 0 0 0 2.9700 2.5700 0.0000 O 0 0 0 0 0 0 3.8300 3.0700 0.0000 C 0 0 0 0 0 0 2.0700 4.0500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 9 10 1 0 9 20 2 0 10 11 1 0 10 19 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 21 22 1 0 23 24 1 0 23 26 2 0 24 25 1 0 M END > (698) ST014838 > (698) C18H16ClNO6 > (698) 377.780883789063 > (698) > (698) 9 > (698) B > (698) 9 > (698) MyriaScreenII > (698) http://myriascreen.com/ > (698) c1(c(cc(NC(C2Oc3ccccc3OC2)=O)c(c1)Cl)OC)C(=O)OC > (698) methyl 4-(2H,3H-benzo[e]1,4-dioxan-2-ylcarbonylamino)-5-chloro-2-methoxybenzoa te > (698) 7 > (698) 4 > (698) 4 > (698) -4.50273561477661 > (698) 3.52817034721375 > (698) 6 > (698) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.5100 0.5000 0.0000 C 0 0 0 0 0 0 -0.3400 0.0000 0.0000 C 0 0 0 0 0 0 -1.2100 0.5000 0.0000 O 0 0 0 0 0 0 -2.0800 0.0000 0.0000 C 0 0 0 0 0 0 -2.9500 0.5000 0.0000 C 0 0 0 0 0 0 -3.8100 0.0000 0.0000 C 0 0 0 0 0 0 -3.8100 -1.0100 0.0000 C 0 0 0 0 0 0 -4.6900 -1.5000 0.0000 C 0 0 0 0 0 0 -2.9500 -1.5100 0.0000 C 0 0 0 0 0 0 -2.0800 -1.0100 0.0000 C 0 0 0 0 0 0 -2.9500 1.5100 0.0000 C 0 0 0 0 0 0 0.5100 1.5000 0.0000 O 0 0 0 0 0 0 1.3800 0.0100 0.0000 N 0 0 0 0 0 0 2.2400 -0.4700 0.0000 C 0 0 0 0 0 0 3.1100 0.0300 0.0000 C 0 0 0 0 0 0 4.0200 -0.3800 0.0000 C 0 0 0 0 0 0 4.6900 0.3700 0.0000 C 0 0 0 0 0 0 4.1800 1.2300 0.0000 C 0 0 0 0 0 0 3.2000 1.0200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 10 2 0 5 6 2 0 5 11 1 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 19 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (699) ST014847 > (699) C15H21NO3 > (699) 263.336669921875 > (699) > (699) 9 > (699) C > (699) 9 > (699) MyriaScreenII > (699) http://myriascreen.com/ > (699) C(NCC1OCCC1)(=O)COc1c(cc(cc1)C)C > (699) 2-(2,4-dimethylphenoxy)-N-(oxolan-2-ylmethyl)acetamide > (699) 4 > (699) 4 > (699) 5 > (699) -3.99592208862305 > (699) 2.77795577049255 > (699) 3 > (699) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 4.3200 -0.2200 0.0000 C 0 0 0 0 0 0 3.4700 -0.7300 0.0000 C 0 0 0 0 0 0 2.5900 -0.2300 0.0000 O 0 0 0 0 0 0 1.7300 -0.7400 0.0000 C 0 0 0 0 0 0 0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 0.0200 -0.7600 0.0000 C 0 0 0 0 0 0 -0.8500 -0.2600 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7600 0.0000 N 0 0 0 0 0 0 -2.6000 -0.2600 0.0000 C 0 0 0 0 0 0 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -1.7400 1.2400 0.0000 C 0 0 0 0 0 0 -1.7400 2.2500 0.0000 O 0 0 0 0 0 0 -0.8500 0.7500 0.0000 N 0 0 0 0 0 0 -3.4600 1.2300 0.0000 C 0 0 0 0 0 0 -4.3200 0.7500 0.0000 C 0 0 0 0 0 0 -4.3200 -0.2600 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7600 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -2.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 20 1 0 5 6 1 0 6 7 1 0 6 18 2 0 7 8 1 0 7 13 1 0 8 9 1 0 9 10 1 0 9 17 2 0 10 11 1 0 10 14 2 0 11 12 2 0 11 13 1 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (700) ST014866 > (700) C16H16N2O3 > (700) 284.314727783203 > (700) > (700) 9 > (700) D > (700) 9 > (700) MyriaScreenII > (700) http://myriascreen.com/ > (700) CCOc1cc(C2NC(c3ccccc3N2)=O)ccc1O > (700) 2-(3-ethoxy-4-hydroxyphenyl)-1,2,3-trihydroquinazolin-4-one > (700) 5 > (700) 4 > (700) 4 > (700) -3.71876168251038 > (700) 2.18329310417175 > (700) 3 > (700) 3 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 1.2800 -1.1100 0.0000 C 0 0 0 0 0 0 1.2800 -2.0800 0.0000 C 0 0 0 0 0 0 2.1400 -2.5900 0.0000 C 0 0 0 0 0 0 0.4400 -2.5700 0.0000 N 0 0 0 0 0 0 -0.3900 -2.0800 0.0000 C 0 0 0 0 0 0 -0.3900 -1.1100 0.0000 C 0 0 0 0 0 0 0.4400 -0.6300 0.0000 C 0 0 0 0 0 0 0.4400 1.1400 0.0000 C 0 0 0 0 0 0 -0.3900 1.6200 0.0000 C 0 0 0 0 0 0 -0.3900 2.5700 0.0000 C 0 0 0 0 0 0 0.4400 3.0700 0.0000 C 0 0 0 0 0 0 1.2800 2.5700 0.0000 C 0 0 0 0 0 0 1.2800 1.6200 0.0000 C 0 0 0 0 0 0 0.4400 4.0600 0.0000 Cl 0 0 0 0 0 0 -1.2300 -0.6300 0.0000 C 0 0 0 0 0 0 -2.0800 -1.1100 0.0000 C 0 0 0 0 0 0 -2.0800 -2.0800 0.0000 C 0 0 0 0 0 0 -1.2300 -2.5700 0.0000 C 0 0 0 0 0 0 -2.9200 -2.5700 0.0000 C 0 0 0 0 0 0 -2.9200 -3.5600 0.0000 C 0 0 0 0 0 0 -3.7800 -4.0600 0.0000 C 0 0 0 0 0 0 -4.6500 -3.5600 0.0000 C 0 0 0 0 0 0 -4.6500 -2.5700 0.0000 C 0 0 0 0 0 0 -3.7900 -2.0700 0.0000 C 0 0 0 0 0 0 -1.2300 0.3600 0.0000 O 0 0 0 0 0 0 2.1400 -0.6300 0.0000 C 0 0 0 0 0 0 2.1400 0.3600 0.0000 O 0 0 0 0 0 0 2.9600 -1.1100 0.0000 O 0 0 0 0 0 0 3.8200 -0.6300 0.0000 C 0 0 0 0 0 0 4.6500 -1.1500 0.0000 C 0 0 0 0 0 0 3.8300 0.3400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 26 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 18 1 0 6 7 1 0 6 15 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 1 0 15 25 2 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 M END > (701) ST014876 > (701) C26H26ClNO3 > (701) 435.950073242188 > (701) > (701) 9 > (701) E > (701) 9 > (701) MyriaScreenII > (701) http://myriascreen.com/ > (701) C1(=C(NC2=C(C1c1ccc(cc1)Cl)C(CC(c1ccccc1)C2)=O)C)C(OC(C)C)=O > (701) methylethyl 4-(4-chlorophenyl)-2-methyl-5-oxo-7-phenyl-1,4,6,7,8-pentahydroqui noline-3-carboxylate > (701) 4 > (701) 3 > (701) 3 > (701) -6.094069480896 > (701) 7.03044128417969 > (701) 3 > (701) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 1.2900 -1.1100 0.0000 C 0 0 0 0 0 0 0.4400 -0.6300 0.0000 C 0 0 0 0 0 0 -0.3900 -1.1100 0.0000 C 0 0 0 0 0 0 -0.3900 -2.0800 0.0000 C 0 0 0 0 0 0 -1.2300 -2.5800 0.0000 C 0 0 0 0 0 0 -2.0800 -2.0800 0.0000 C 0 0 0 0 0 0 -2.0800 -1.1100 0.0000 C 0 0 0 0 0 0 -1.2300 -0.6300 0.0000 C 0 0 0 0 0 0 -1.2300 0.3600 0.0000 O 0 0 0 0 0 0 -2.9300 -2.5800 0.0000 C 0 0 0 0 0 0 -2.9300 -3.5700 0.0000 C 0 0 0 0 0 0 -3.7900 -4.0700 0.0000 C 0 0 0 0 0 0 -4.6600 -3.5700 0.0000 C 0 0 0 0 0 0 -4.6600 -2.5800 0.0000 C 0 0 0 0 0 0 -3.8000 -2.0700 0.0000 C 0 0 0 0 0 0 0.4400 -2.5800 0.0000 N 0 0 0 0 0 0 1.2900 -2.0800 0.0000 C 0 0 0 0 0 0 2.1500 -2.5900 0.0000 C 0 0 0 0 0 0 0.4400 1.1400 0.0000 C 0 0 0 0 0 0 1.2900 1.6300 0.0000 C 0 0 0 0 0 0 1.2900 2.5700 0.0000 C 0 0 0 0 0 0 0.4400 3.0800 0.0000 C 0 0 0 0 0 0 -0.3900 2.5700 0.0000 C 0 0 0 0 0 0 -0.3900 1.6300 0.0000 C 0 0 0 0 0 0 0.4400 4.0700 0.0000 Cl 0 0 0 0 0 0 2.1100 3.0400 0.0000 Cl 0 0 0 0 0 0 2.1500 -0.6300 0.0000 C 0 0 0 0 0 0 2.1500 0.3600 0.0000 O 0 0 0 0 0 0 2.9700 -1.1100 0.0000 O 0 0 0 0 0 0 3.8200 -0.6300 0.0000 C 0 0 0 0 0 0 3.8400 0.3400 0.0000 C 0 0 0 0 0 0 4.6600 -1.1500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 27 1 0 2 3 1 0 2 19 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 16 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 21 26 1 0 22 23 2 0 22 25 1 0 23 24 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 M END > (702) ST014877 > (702) C26H25Cl2NO3 > (702) 470.394836425781 > (702) > (702) 9 > (702) F > (702) 9 > (702) MyriaScreenII > (702) http://myriascreen.com/ > (702) C=1(C(C=2C(CC(CC2NC1C)c1ccccc1)=O)c1cc(Cl)c(cc1)Cl)C(OC(C)C)=O > (702) methylethyl 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-1,4,6,7,8-pentahydr oquinoline-3-carboxylate > (702) 4 > (702) 3 > (702) 4 > (702) -6.33661413192749 > (702) 7.582923412323 > (702) 3 > (702) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -1.7100 -1.3100 0.0000 C 0 0 0 0 0 0 -2.5500 -0.8100 0.0000 C 0 0 0 0 0 0 -3.3900 -1.3100 0.0000 C 0 0 0 0 0 0 -3.3900 -2.2800 0.0000 C 0 0 0 0 0 0 -4.2400 -2.7800 0.0000 C 0 0 0 0 0 0 -5.1100 -2.2800 0.0000 C 0 0 0 0 0 0 -5.1100 -1.3100 0.0000 C 0 0 0 0 0 0 -4.2400 -0.8100 0.0000 C 0 0 0 0 0 0 -4.2400 0.1700 0.0000 O 0 0 0 0 0 0 -2.5500 -2.7800 0.0000 N 0 0 0 0 0 0 -1.7100 -2.2800 0.0000 C 0 0 0 0 0 0 -0.8500 -2.7800 0.0000 C 0 0 0 0 0 0 -2.5500 0.8200 0.0000 C 0 0 0 0 0 0 -1.7100 1.3100 0.0000 C 0 0 0 0 0 0 -1.7100 2.2800 0.0000 C 0 0 0 0 0 0 -2.5500 2.7800 0.0000 C 0 0 0 0 0 0 -3.3900 2.2800 0.0000 C 0 0 0 0 0 0 -3.3900 1.3100 0.0000 C 0 0 0 0 0 0 -0.8500 0.8400 0.0000 Cl 0 0 0 0 0 0 -0.8500 -0.8100 0.0000 C 0 0 0 0 0 0 0.0000 -1.3100 0.0000 O 0 0 0 0 0 0 0.8600 -0.8100 0.0000 C 0 0 0 0 0 0 1.7100 -1.3100 0.0000 C 0 0 0 0 0 0 2.5700 -0.8100 0.0000 O 0 0 0 0 0 0 3.4200 -1.3100 0.0000 C 0 0 0 0 0 0 3.4200 -2.2800 0.0000 C 0 0 0 0 0 0 4.2600 -2.7800 0.0000 C 0 0 0 0 0 0 5.1100 -2.2800 0.0000 C 0 0 0 0 0 0 5.1100 -1.3100 0.0000 C 0 0 0 0 0 0 4.2600 -0.8100 0.0000 C 0 0 0 0 0 0 -0.8200 0.1700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 20 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 19 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 1 0 20 31 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (703) ST014889 > (703) C25H24ClNO4 > (703) 437.922607421875 > (703) > (703) 9 > (703) G > (703) 9 > (703) MyriaScreenII > (703) http://myriascreen.com/ > (703) C=1(C(C=2C(=O)CCCC2NC1C)c1c(Cl)cccc1)C(=O)OCCOc1ccccc1 > (703) 2-phenoxyethyl 4-(2-chlorophenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline -3-carboxylate > (703) 5 > (703) 3 > (703) 6 > (703) -5.80859088897705 > (703) 6.24060726165771 > (703) 4 > (703) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 1.7300 -1.8200 0.0000 C 0 0 0 0 0 0 1.7300 -2.7900 0.0000 C 0 0 0 0 0 0 2.5800 -3.2900 0.0000 C 0 0 0 0 0 0 0.9000 -3.2900 0.0000 N 0 0 0 0 0 0 0.0400 -2.7900 0.0000 C 0 0 0 0 0 0 0.0400 -1.8200 0.0000 C 0 0 0 0 0 0 0.9000 -1.3400 0.0000 C 0 0 0 0 0 0 0.8700 0.3000 0.0000 C 0 0 0 0 0 0 1.7300 0.7900 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 2.2500 0.0000 C 0 0 0 0 0 0 0.0400 1.7500 0.0000 C 0 0 0 0 0 0 0.0400 0.7900 0.0000 C 0 0 0 0 0 0 0.8700 3.2500 0.0000 O 0 0 0 0 0 0 1.7300 3.7700 0.0000 C 0 0 0 0 0 0 1.7300 4.7400 0.0000 C 0 0 0 0 0 0 -0.8000 -1.3400 0.0000 C 0 0 0 0 0 0 -1.6600 -1.8200 0.0000 C 0 0 0 0 0 0 -1.6600 -2.7900 0.0000 C 0 0 0 0 0 0 -0.8000 -3.2900 0.0000 C 0 0 0 0 0 0 -2.5100 -3.2700 0.0000 C 0 0 0 0 0 0 -2.5300 -4.2700 0.0000 C 0 0 0 0 0 0 -3.3900 -4.7400 0.0000 C 0 0 0 0 0 0 -4.2600 -4.2400 0.0000 C 0 0 0 0 0 0 -4.2300 -3.2600 0.0000 C 0 0 0 0 0 0 -3.3700 -2.7900 0.0000 C 0 0 0 0 0 0 -5.1400 -4.7100 0.0000 Cl 0 0 0 0 0 0 -0.8000 -0.3400 0.0000 O 0 0 0 0 0 0 2.5800 -1.3400 0.0000 C 0 0 0 0 0 0 3.4300 -1.8200 0.0000 O 0 0 0 0 0 0 4.2800 -1.3200 0.0000 C 0 0 0 0 0 0 5.1400 -1.8100 0.0000 C 0 0 0 0 0 0 2.6000 -0.3400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 29 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 20 1 0 6 7 1 0 6 17 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 15 16 1 0 17 18 1 0 17 28 2 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 24 27 1 0 25 26 1 0 29 30 1 0 29 33 2 0 30 31 1 0 31 32 1 0 M END > (704) ST014897 > (704) C27H28ClNO4 > (704) 465.976348876953 > (704) > (704) 9 > (704) H > (704) 9 > (704) MyriaScreenII > (704) http://myriascreen.com/ > (704) C1(=C(NC2=C(C1c1ccc(cc1)OCC)C(CC(c1ccc(cc1)Cl)C2)=O)C)C(=O)OCC > (704) ethyl 7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydr oquinoline-3-carboxylate > (704) 5 > (704) 3 > (704) 4 > (704) -6.25966119766235 > (704) 7.21070528030396 > (704) 4 > (704) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 1.7000 -0.5200 0.0000 C 0 0 0 0 0 0 0.8500 -0.0400 0.0000 C 0 0 0 0 0 0 0.0100 -0.5200 0.0000 C 0 0 0 0 0 0 0.0100 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8500 -1.9900 0.0000 C 0 0 0 0 0 0 -1.7000 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7000 -0.5200 0.0000 C 0 0 0 0 0 0 -0.8500 -0.0400 0.0000 C 0 0 0 0 0 0 -0.8500 0.9400 0.0000 O 0 0 0 0 0 0 -2.5600 -1.9900 0.0000 C 0 0 0 0 0 0 -2.5600 -2.9600 0.0000 C 0 0 0 0 0 0 -3.3900 -3.4600 0.0000 C 0 0 0 0 0 0 -4.2400 -2.9600 0.0000 C 0 0 0 0 0 0 -4.2400 -1.9900 0.0000 C 0 0 0 0 0 0 -3.3900 -1.5000 0.0000 C 0 0 0 0 0 0 -5.1200 -3.4700 0.0000 Cl 0 0 0 0 0 0 0.8500 -1.9900 0.0000 N 0 0 0 0 0 0 1.7000 -1.5000 0.0000 C 0 0 0 0 0 0 2.5800 -2.0100 0.0000 C 0 0 0 0 0 0 0.8500 1.5400 0.0000 C 0 0 0 0 0 0 1.6900 2.0200 0.0000 C 0 0 0 0 0 0 1.6900 2.9900 0.0000 C 0 0 0 0 0 0 0.8500 3.4700 0.0000 C 0 0 0 0 0 0 -0.0200 2.9900 0.0000 C 0 0 0 0 0 0 -0.0200 2.0200 0.0000 C 0 0 0 0 0 0 2.5500 1.5100 0.0000 O 0 0 0 0 0 0 3.4100 1.9900 0.0000 C 0 0 0 0 0 0 2.5800 -0.0100 0.0000 C 0 0 0 0 0 0 3.4100 -0.5200 0.0000 O 0 0 0 0 0 0 4.2600 -0.0100 0.0000 C 0 0 0 0 0 0 5.1200 -0.5200 0.0000 C 0 0 0 0 0 0 2.5800 0.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 28 1 0 2 3 1 0 2 20 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 17 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 17 18 1 0 18 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 26 1 0 22 23 2 0 23 24 1 0 24 25 2 0 26 27 1 0 28 29 1 0 28 32 2 0 29 30 1 0 30 31 1 0 M END > (705) ST014915 > (705) C26H26ClNO4 > (705) 451.949493408203 > (705) > (705) 9 > (705) A > (705) 10 > (705) MyriaScreenII > (705) http://myriascreen.com/ > (705) C=1(C(C=2C(CC(CC2NC1C)c1ccc(cc1)Cl)=O)c1c(OC)cccc1)C(=O)OCC > (705) ethyl 7-(4-chlorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahyd roquinoline-3-carboxylate > (705) 5 > (705) 3 > (705) 5 > (705) -6.05739259719849 > (705) 6.81404399871826 > (705) 4 > (705) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 1.7000 -0.5200 0.0000 C 0 0 0 0 0 0 0.8400 -0.0400 0.0000 C 0 0 0 0 0 0 0.0000 -0.5200 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8500 -1.9900 0.0000 C 0 0 0 0 0 0 -1.7000 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7000 -0.5200 0.0000 C 0 0 0 0 0 0 -0.8500 -0.0400 0.0000 C 0 0 0 0 0 0 -0.8500 0.9400 0.0000 O 0 0 0 0 0 0 -2.5600 -1.9900 0.0000 C 0 0 0 0 0 0 -2.5600 -2.9700 0.0000 C 0 0 0 0 0 0 -3.4000 -3.4600 0.0000 C 0 0 0 0 0 0 -4.2500 -2.9700 0.0000 C 0 0 0 0 0 0 -4.2500 -1.9900 0.0000 C 0 0 0 0 0 0 -3.4000 -1.5000 0.0000 C 0 0 0 0 0 0 -5.1300 -3.4800 0.0000 Cl 0 0 0 0 0 0 0.8400 -1.9900 0.0000 N 0 0 0 0 0 0 1.7000 -1.5000 0.0000 C 0 0 0 0 0 0 2.5700 -2.0100 0.0000 C 0 0 0 0 0 0 0.8400 1.5400 0.0000 C 0 0 0 0 0 0 1.6800 2.0200 0.0000 C 0 0 0 0 0 0 1.6800 3.0000 0.0000 C 0 0 0 0 0 0 0.8400 3.4800 0.0000 C 0 0 0 0 0 0 -0.0200 3.0000 0.0000 C 0 0 0 0 0 0 -0.0200 2.0200 0.0000 C 0 0 0 0 0 0 2.5400 1.5200 0.0000 O 0 0 0 0 0 0 3.4100 1.9900 0.0000 C 0 0 0 0 0 0 4.2600 1.4800 0.0000 C 0 0 0 0 0 0 5.1300 1.9500 0.0000 C 0 0 0 0 0 0 2.5700 -0.0100 0.0000 C 0 0 0 0 0 0 3.4100 -0.5200 0.0000 O 0 0 0 0 0 0 4.2600 -0.0100 0.0000 C 0 0 0 0 0 0 5.1200 -0.5200 0.0000 C 0 0 0 0 0 0 2.5700 0.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 30 1 0 2 3 1 0 2 20 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 17 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 17 18 1 0 18 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 26 1 0 22 23 2 0 23 24 1 0 24 25 2 0 26 27 1 0 27 28 1 0 28 29 1 0 30 31 1 0 30 34 2 0 31 32 1 0 32 33 1 0 M END > (706) ST014918 > (706) C28H30ClNO4 > (706) 480.003234863281 > (706) > (706) 9 > (706) B > (706) 10 > (706) MyriaScreenII > (706) http://myriascreen.com/ > (706) C=1(C(C=2C(CC(CC2NC1C)c1ccc(cc1)Cl)=O)c1c(OCCC)cccc1)C(=O)OCC > (706) ethyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-1,4,6,7,8-pentahyd roquinoline-3-carboxylate > (706) 5 > (706) 3 > (706) 7 > (706) -6.54521036148071 > (706) 7.89719104766846 > (706) 4 > (706) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8800 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7400 -0.4900 0.0000 C 0 0 0 0 0 0 -1.7400 0.5100 0.0000 C 0 0 0 0 0 0 -2.6100 1.0200 0.0000 C 0 0 0 0 0 0 -2.6100 2.0000 0.0000 C 0 0 0 0 0 0 -1.7400 2.5100 0.0000 C 0 0 0 0 0 0 -0.8600 2.0100 0.0000 C 0 0 0 0 0 0 -0.8600 1.0200 0.0000 C 0 0 0 0 0 0 -3.4600 2.4900 0.0000 Cl 0 0 0 0 0 0 -2.6100 -1.0000 0.0000 N 0 0 0 0 0 0 -2.6100 -2.0100 0.0000 C 0 0 0 0 0 0 -3.4600 -2.5100 0.0000 O 0 0 0 0 0 0 -1.7400 -2.4900 0.0000 N 0 0 0 0 0 0 -0.8800 -2.0100 0.0000 C 0 0 0 0 0 0 -0.0100 -2.5100 0.0000 C 0 0 0 0 0 0 -0.0100 -0.4900 0.0000 C 0 0 0 0 0 0 0.8600 -1.0000 0.0000 O 0 0 0 0 0 0 1.7400 -0.5100 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5100 0.0000 C 0 0 0 0 0 0 0.0000 0.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 16 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 21 2 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (707) ST014934 > (707) C15H17ClN2O3 > (707) 308.764373779297 > (707) > (707) 9 > (707) C > (707) 10 > (707) MyriaScreenII > (707) http://myriascreen.com/ > (707) C=1(C(NC(NC1C)=O)c1cc(Cl)ccc1)C(=O)OCCC > (707) propyl 6-(3-chlorophenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylat e > (707) 5 > (707) 4 > (707) 5 > (707) -4.42683076858521 > (707) 4.19080114364624 > (707) 3 > (707) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8800 -1.5100 0.0000 C 0 0 0 0 0 0 -0.8800 -2.5100 0.0000 C 0 0 0 0 0 0 -0.0100 -3.0100 0.0000 C 0 0 0 0 0 0 -1.7400 -2.9900 0.0000 N 0 0 0 0 0 0 -2.6000 -2.5100 0.0000 C 0 0 0 0 0 0 -3.4600 -3.0100 0.0000 O 0 0 0 0 0 0 -2.6000 -1.5100 0.0000 N 0 0 0 0 0 0 -1.7400 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7400 0.0100 0.0000 C 0 0 0 0 0 0 -0.8600 0.5100 0.0000 C 0 0 0 0 0 0 -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 -1.7400 2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5100 0.0000 C 0 0 0 0 0 0 -1.7400 3.0100 0.0000 Cl 0 0 0 0 0 0 -0.0100 -1.0000 0.0000 C 0 0 0 0 0 0 0.8600 -1.5100 0.0000 O 0 0 0 0 0 0 1.7400 -1.0100 0.0000 C 0 0 0 0 0 0 2.5900 -1.5100 0.0000 C 0 0 0 0 0 0 3.4600 -1.0100 0.0000 C 0 0 0 0 0 0 0.0000 0.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 8 1 0 1 16 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 16 17 1 0 16 21 2 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (708) ST014937 > (708) C15H17ClN2O3 > (708) 308.764373779297 > (708) > (708) 9 > (708) D > (708) 10 > (708) MyriaScreenII > (708) http://myriascreen.com/ > (708) C1(=C(NC(NC1c1ccc(cc1)Cl)=O)C)C(=O)OCCC > (708) propyl 6-(4-chlorophenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylat e > (708) 5 > (708) 4 > (708) 4 > (708) -4.4280047416687 > (708) 4.19502639770508 > (708) 3 > (708) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -1.7400 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.4900 0.0000 C 0 0 0 0 0 0 -2.6000 0.5100 0.0000 C 0 0 0 0 0 0 -3.4700 1.0200 0.0000 C 0 0 0 0 0 0 -3.4700 2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 2.5100 0.0000 C 0 0 0 0 0 0 -1.7300 2.0100 0.0000 C 0 0 0 0 0 0 -1.7300 1.0200 0.0000 C 0 0 0 0 0 0 -4.3300 2.4900 0.0000 Cl 0 0 0 0 0 0 -3.4700 -1.0000 0.0000 N 0 0 0 0 0 0 -3.4700 -2.0100 0.0000 C 0 0 0 0 0 0 -4.3300 -2.5100 0.0000 O 0 0 0 0 0 0 -2.6000 -2.4900 0.0000 N 0 0 0 0 0 0 -1.7400 -2.0100 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5100 0.0000 C 0 0 0 0 0 0 -0.8700 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0.8800 -0.5100 0.0000 C 0 0 0 0 0 0 1.7400 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 3.4700 -1.0000 0.0000 C 0 0 0 0 0 0 4.3300 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8600 0.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 16 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 23 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (709) ST014940 > (709) C17H21ClN2O3 > (709) 336.818115234375 > (709) > (709) 9 > (709) E > (709) 10 > (709) MyriaScreenII > (709) http://myriascreen.com/ > (709) C=1(C(NC(NC1C)=O)c1cc(Cl)ccc1)C(=O)OCCCCC > (709) pentyl 6-(3-chlorophenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylat e > (709) 5 > (709) 4 > (709) 7 > (709) -4.88883495330811 > (709) 5.1849570274353 > (709) 3 > (709) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.3100 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1900 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1900 0.5200 0.0000 C 0 0 0 0 0 0 -3.0400 1.0200 0.0000 C 0 0 0 0 0 0 -3.0400 1.9900 0.0000 C 0 0 0 0 0 0 -2.1900 2.5100 0.0000 C 0 0 0 0 0 0 -1.3100 2.0100 0.0000 C 0 0 0 0 0 0 -1.3100 1.0200 0.0000 C 0 0 0 0 0 0 -3.9000 2.4900 0.0000 Br 0 0 0 0 0 0 -3.0400 -1.0000 0.0000 N 0 0 0 0 0 0 -3.0400 -2.0100 0.0000 C 0 0 0 0 0 0 -3.8900 -2.5100 0.0000 O 0 0 0 0 0 0 -2.1900 -2.4900 0.0000 N 0 0 0 0 0 0 -1.3100 -2.0100 0.0000 C 0 0 0 0 0 0 -0.4400 -2.5100 0.0000 C 0 0 0 0 0 0 -0.4400 -0.5000 0.0000 C 0 0 0 0 0 0 0.4100 -1.0000 0.0000 O 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5100 0.0000 C 0 0 0 0 0 0 3.9000 -1.0200 0.0000 C 0 0 0 0 0 0 -0.4400 0.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 16 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 22 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (710) ST014967 > (710) C16H19BrN2O3 > (710) 367.242553710938 > (710) > (710) 9 > (710) F > (710) 10 > (710) MyriaScreenII > (710) http://myriascreen.com/ > (710) C=1(C(NC(NC1C)=O)c1cc(Br)ccc1)C(=O)OCCCC > (710) butyl 6-(3-bromophenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate > (710) 5 > (710) 4 > (710) 6 > (710) -4.74040842056274 > (710) 4.8726921081543 > (710) 3 > (710) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 1.2800 -0.6900 0.0000 C 0 0 0 0 0 0 1.2800 -1.6700 0.0000 C 0 0 0 0 0 0 2.1200 -2.1500 0.0000 N 0 0 0 0 0 0 0.4300 -2.1500 0.0000 O 0 0 0 0 0 0 -0.4100 -1.6700 0.0000 C 0 0 0 0 0 0 -0.4100 -0.6900 0.0000 C 0 0 0 0 0 0 0.4300 -0.2000 0.0000 C 0 0 0 0 0 0 0.4400 1.6400 0.0000 C 0 0 0 0 0 0 1.2900 2.1400 0.0000 C 0 0 0 0 0 0 1.2900 3.1300 0.0000 C 0 0 0 0 0 0 0.4400 3.6000 0.0000 C 0 0 0 0 0 0 -0.4000 3.1300 0.0000 C 0 0 0 0 0 0 -0.4000 2.1400 0.0000 C 0 0 0 0 0 0 2.1300 1.6500 0.0000 Cl 0 0 0 0 0 0 -1.2500 -0.2000 0.0000 C 0 0 0 0 0 0 -2.1000 -0.6900 0.0000 C 0 0 0 0 0 0 -2.1000 -1.6700 0.0000 C 0 0 0 0 0 0 -1.2500 -2.1500 0.0000 C 0 0 0 0 0 0 -2.9500 -2.1500 0.0000 C 0 0 0 0 0 0 -2.9400 -3.1100 0.0000 C 0 0 0 0 0 0 -3.7800 -3.6000 0.0000 C 0 0 0 0 0 0 -4.6300 -3.1100 0.0000 C 0 0 0 0 0 0 -4.6300 -2.1400 0.0000 C 0 0 0 0 0 0 -3.7800 -1.6500 0.0000 C 0 0 0 0 0 0 -2.0900 -3.6000 0.0000 Cl 0 0 0 0 0 0 -1.2500 0.7700 0.0000 O 0 0 0 0 0 0 2.1200 -0.2000 0.0000 C 0 0 0 0 0 0 2.9600 -0.6700 0.0000 O 0 0 0 0 0 0 3.7900 -0.1800 0.0000 C 0 0 0 0 0 0 4.6300 -0.6500 0.0000 C 0 0 0 0 0 0 2.1200 0.7900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 27 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 18 1 0 6 7 1 0 6 15 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 1 0 15 26 2 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 27 28 1 0 27 31 2 0 28 29 1 0 29 30 1 0 M END > (711) ST015004 > (711) C24H21Cl2NO4 > (711) 458.340484619141 > (711) > (711) 9 > (711) G > (711) 10 > (711) MyriaScreenII > (711) http://myriascreen.com/ > (711) C1(=C(OC2=C(C1c1c(Cl)cccc1)C(CC(c1c(Cl)cccc1)C2)=O)N)C(=O)OCC > (711) ethyl 2-amino-4,7-bis(2-chlorophenyl)-5-oxo-4H-6,7,8-trihydrochromene-3-carbox ylate > (711) 5 > (711) 3 > (711) 5 > (711) -5.80872917175293 > (711) 6.33369255065918 > (711) 4 > (711) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.3200 -0.9900 0.0000 C 0 0 0 0 0 0 -1.3200 -1.9900 0.0000 C 0 0 0 0 0 0 -0.4500 -2.4700 0.0000 C 0 0 0 0 0 0 -2.1800 -2.4700 0.0000 N 0 0 0 0 0 0 -3.0400 -1.9900 0.0000 C 0 0 0 0 0 0 -3.0400 -0.9900 0.0000 C 0 0 0 0 0 0 -2.1800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.1800 0.5200 0.0000 C 0 0 0 0 0 0 -3.0400 1.0000 0.0000 C 0 0 0 0 0 0 -3.0400 1.9900 0.0000 C 0 0 0 0 0 0 -2.1700 2.5100 0.0000 C 0 0 0 0 0 0 -1.3100 2.0100 0.0000 C 0 0 0 0 0 0 -1.3100 1.0100 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 Cl 0 0 0 0 0 0 -3.8900 -2.4700 0.0000 O 0 0 0 0 0 0 -0.4500 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4400 0.5200 0.0000 O 0 0 0 0 0 0 0.4000 -0.9900 0.0000 O 0 0 0 0 0 0 1.2800 -0.4800 0.0000 C 0 0 0 0 0 0 2.1500 -0.9900 0.0000 C 0 0 0 0 0 0 3.0300 -0.4900 0.0000 C 0 0 0 0 0 0 3.9000 -0.9900 0.0000 C 0 0 0 0 0 0 3.9000 -2.0000 0.0000 C 0 0 0 0 0 0 3.0100 -2.5100 0.0000 C 0 0 0 0 0 0 2.1500 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 16 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (712) ST015005 > (712) C20H18ClNO3 > (712) 355.820556640625 > (712) > (712) 9 > (712) H > (712) 10 > (712) MyriaScreenII > (712) http://myriascreen.com/ > (712) C1(=C(NC(CC1c1c(Cl)cccc1)=O)C)C(OCc1ccccc1)=O > (712) phenylmethyl 4-(2-chlorophenyl)-2-methyl-6-oxo-1,4,5-trihydropyridine-3-carbox ylate > (712) 4 > (712) 4 > (712) 4 > (712) -5.16882514953613 > (712) 5.45354413986206 > (712) 3 > (712) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8800 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7400 -0.4900 0.0000 C 0 0 0 0 0 0 -1.7400 0.5200 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 1.9900 0.0000 C 0 0 0 0 0 0 -1.7400 2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0100 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 2.4700 0.0000 Br 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 -2.6000 -2.0100 0.0000 C 0 0 0 0 0 0 -3.4600 -2.5000 0.0000 O 0 0 0 0 0 0 -1.7400 -2.4900 0.0000 N 0 0 0 0 0 0 -0.8800 -2.0100 0.0000 C 0 0 0 0 0 0 -0.0200 -2.5000 0.0000 C 0 0 0 0 0 0 -0.0200 -0.5000 0.0000 C 0 0 0 0 0 0 0.8600 -1.0100 0.0000 O 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.5900 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 16 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 21 2 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (713) ST015008 > (713) C15H17BrN2O3 > (713) 353.215667724609 > (713) > (713) 9 > (713) A > (713) 11 > (713) MyriaScreenII > (713) http://myriascreen.com/ > (713) C=1(C(NC(NC1C)=O)c1cc(Br)ccc1)C(=O)OCCC > (713) propyl 6-(3-bromophenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate > (713) 5 > (713) 4 > (713) 5 > (713) -4.50941753387451 > (713) 4.3756251335144 > (713) 3 > (713) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.3400 0.0000 C 0 0 0 0 0 0 -1.7100 -0.8600 0.0000 C 0 0 0 0 0 0 -2.5500 -1.3400 0.0000 C 0 0 0 0 0 0 -2.5500 -2.3100 0.0000 C 0 0 0 0 0 0 -3.3800 -2.8000 0.0000 C 0 0 0 0 0 0 -4.2200 -2.3100 0.0000 C 0 0 0 0 0 0 -4.2200 -1.3400 0.0000 C 0 0 0 0 0 0 -3.3800 -0.8600 0.0000 C 0 0 0 0 0 0 -3.3800 0.1100 0.0000 O 0 0 0 0 0 0 -1.7100 -2.8000 0.0000 N 0 0 0 0 0 0 -0.8700 -2.3100 0.0000 C 0 0 0 0 0 0 -0.0300 -2.8000 0.0000 C 0 0 0 0 0 0 -1.7000 0.8700 0.0000 C 0 0 0 0 0 0 -0.8500 1.3500 0.0000 C 0 0 0 0 0 0 -0.8500 2.3200 0.0000 C 0 0 0 0 0 0 -1.7000 2.8000 0.0000 C 0 0 0 0 0 0 -2.5300 2.3200 0.0000 C 0 0 0 0 0 0 -2.5300 1.3500 0.0000 C 0 0 0 0 0 0 0.0100 0.8500 0.0000 Cl 0 0 0 0 0 0 -0.0300 -0.8600 0.0000 C 0 0 0 0 0 0 0.8100 -1.3400 0.0000 O 0 0 0 0 0 0 1.6500 -0.8400 0.0000 C 0 0 0 0 0 0 2.5100 -1.3400 0.0000 C 0 0 0 0 0 0 3.3700 -0.8400 0.0000 C 0 0 0 0 0 0 4.2200 -1.3200 0.0000 C 0 0 0 0 0 0 -0.0300 0.1300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 20 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 19 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 1 0 20 26 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (714) ST015034 > (714) C21H24ClNO3 > (714) 373.879211425781 > (714) > (714) 9 > (714) B > (714) 11 > (714) MyriaScreenII > (714) http://myriascreen.com/ > (714) C=1(C(C=2C(=O)CCCC2NC1C)c1c(Cl)cccc1)C(=O)OCCCC > (714) butyl 4-(2-chlorophenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carbox ylate > (714) 4 > (714) 4 > (714) 6 > (714) -5.38107013702393 > (714) 5.7994065284729 > (714) 3 > (714) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -0.8800 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.9800 0.0000 C 0 0 0 0 0 0 -1.7300 0.0200 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.4900 0.0000 C 0 0 0 0 0 0 -1.7300 2.0100 0.0000 C 0 0 0 0 0 0 -0.8600 1.5100 0.0000 C 0 0 0 0 0 0 -0.8600 0.5100 0.0000 C 0 0 0 0 0 0 -3.4700 1.9900 0.0000 O 0 0 0 0 0 0 -3.4700 2.9900 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 N 0 0 0 0 0 0 -2.6000 -2.4900 0.0000 C 0 0 0 0 0 0 -3.4600 -2.9900 0.0000 O 0 0 0 0 0 0 -1.7300 -2.9700 0.0000 N 0 0 0 0 0 0 -0.8800 -2.4900 0.0000 C 0 0 0 0 0 0 0.0000 -2.9900 0.0000 C 0 0 0 0 0 0 0.0000 -0.9800 0.0000 C 0 0 0 0 0 0 0.0100 0.0200 0.0000 O 0 0 0 0 0 0 0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 1.7500 -1.0000 0.0000 C 0 0 0 0 0 0 2.6200 -1.4900 0.0000 C 0 0 0 0 0 0 2.6100 -2.4900 0.0000 C 0 0 0 0 0 0 3.4700 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 17 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 9 10 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 M END > (715) ST015041 > (715) C17H22N2O4 > (715) 318.372772216797 > (715) > (715) 9 > (715) C > (715) 11 > (715) MyriaScreenII > (715) http://myriascreen.com/ > (715) C=1(C(NC(NC1C)=O)c1cc(OC)ccc1)C(OCC(C)C)=O > (715) 2-methylpropyl 6-(3-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-c arboxylate > (715) 6 > (715) 4 > (715) 6 > (715) -4.50499057769775 > (715) 4.06389188766479 > (715) 4 > (715) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7600 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7600 0.0000 N 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7600 0.0000 O 0 0 0 0 0 0 -2.1700 -0.2400 0.0000 N 0 0 0 0 0 0 -1.3000 0.2600 0.0000 C 0 0 0 0 0 0 -1.3000 1.2600 0.0000 C 0 0 0 0 0 0 -2.1700 1.7600 0.0000 C 0 0 0 0 0 0 -2.1700 2.7500 0.0000 C 0 0 0 0 0 0 -1.3000 3.2500 0.0000 C 0 0 0 0 0 0 -0.4300 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7600 0.0000 C 0 0 0 0 0 0 -3.0300 1.2600 0.0000 Cl 0 0 0 0 0 0 -1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -3.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2600 0.0000 C 0 0 0 0 0 0 0.4300 1.2600 0.0000 O 0 0 0 0 0 0 1.2900 -0.2400 0.0000 O 0 0 0 0 0 0 2.1600 0.2600 0.0000 C 0 0 0 0 0 0 2.1600 1.2600 0.0000 C 0 0 0 0 0 0 3.0300 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 8 1 0 1 18 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 16 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 M END > (716) ST015058 > (716) C17H21ClN2O3 > (716) 336.818115234375 > (716) > (716) 9 > (716) D > (716) 11 > (716) MyriaScreenII > (716) http://myriascreen.com/ > (716) C1(=C(N(CC)C(NC1c1c(Cl)cccc1)=O)C)C(OC(C)C)=O > (716) methylethyl 6-(2-chlorophenyl)-3-ethyl-4-methyl-2-oxo-1,3,6-trihydropyrimidine -5-carboxylate > (716) 5 > (716) 4 > (716) 5 > (716) -5.03608083724976 > (716) 5.3526782989502 > (716) 3 > (716) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 1.7000 -0.6900 0.0000 C 0 0 0 0 0 0 0.8600 -0.2100 0.0000 C 0 0 0 0 0 0 0.0300 -0.6900 0.0000 C 0 0 0 0 0 0 0.0300 -1.6600 0.0000 C 0 0 0 0 0 0 -0.7800 -2.1400 0.0000 C 0 0 0 0 0 0 -1.6200 -1.6600 0.0000 C 0 0 0 0 0 0 -1.6200 -0.6900 0.0000 C 0 0 0 0 0 0 -0.7800 -0.2100 0.0000 C 0 0 0 0 0 0 -0.7800 0.7500 0.0000 O 0 0 0 0 0 0 -2.4900 -2.1500 0.0000 C 0 0 0 0 0 0 -3.3500 -1.6400 0.0000 C 0 0 0 0 0 0 -4.2100 -2.1400 0.0000 C 0 0 0 0 0 0 -4.2100 -3.1500 0.0000 C 0 0 0 0 0 0 -3.3500 -3.6400 0.0000 C 0 0 0 0 0 0 -2.4900 -3.1500 0.0000 C 0 0 0 0 0 0 -5.0700 -3.6400 0.0000 Cl 0 0 0 0 0 0 0.8600 -2.1400 0.0000 N 0 0 0 0 0 0 1.7000 -1.6600 0.0000 C 0 0 0 0 0 0 2.5500 -2.1500 0.0000 C 0 0 0 0 0 0 0.8500 1.6900 0.0000 C 0 0 0 0 0 0 1.6800 2.1700 0.0000 C 0 0 0 0 0 0 1.6800 3.1300 0.0000 C 0 0 0 0 0 0 0.8500 3.6100 0.0000 C 0 0 0 0 0 0 0.0300 3.1300 0.0000 C 0 0 0 0 0 0 0.0300 2.1700 0.0000 C 0 0 0 0 0 0 2.5600 3.6400 0.0000 Cl 0 0 0 0 0 0 2.5500 1.6800 0.0000 Cl 0 0 0 0 0 0 2.5500 -0.2100 0.0000 C 0 0 0 0 0 0 3.3800 -0.6900 0.0000 O 0 0 0 0 0 0 4.2100 -0.2100 0.0000 C 0 0 0 0 0 0 5.0700 -0.7000 0.0000 C 0 0 0 0 0 0 2.5500 0.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 28 1 0 2 3 1 0 2 20 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 17 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 1 0 18 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 27 1 0 22 23 2 0 22 26 1 0 23 24 1 0 24 25 2 0 28 29 1 0 28 32 2 0 29 30 1 0 30 31 1 0 M END > (717) ST015068 > (717) C25H22Cl3NO3 > (717) 490.812713623047 > (717) > (717) 9 > (717) E > (717) 11 > (717) MyriaScreenII > (717) http://myriascreen.com/ > (717) C=1(C(C=2C(CC(CC2NC1C)c1ccc(cc1)Cl)=O)c1c(c(Cl)ccc1)Cl)C(=O)OCC > (717) ethyl 4-(2,3-dichlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-1,4,6,7,8-penta hydroquinoline-3-carboxylate > (717) 4 > (717) 3 > (717) 4 > (717) -6.425940990448 > (717) 7.8956503868103 > (717) 3 > (717) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -1.7400 -0.7400 0.0000 C 0 0 0 0 0 0 -1.7400 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8600 -2.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -2.2500 0.0000 N 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -2.2500 0.0000 O 0 0 0 0 0 0 -3.4600 -0.7400 0.0000 N 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.7600 0.0000 C 0 0 0 0 0 0 -3.4600 1.2700 0.0000 C 0 0 0 0 0 0 -3.4600 2.2600 0.0000 C 0 0 0 0 0 0 -2.6000 2.7500 0.0000 C 0 0 0 0 0 0 -1.7400 2.2600 0.0000 C 0 0 0 0 0 0 -1.7400 1.2700 0.0000 C 0 0 0 0 0 0 -2.6000 3.7500 0.0000 Cl 0 0 0 0 0 0 -2.6000 -3.2600 0.0000 C 0 0 0 0 0 0 -1.7400 -3.7500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7400 0.0000 O 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 1.7400 -0.7400 0.0000 C 0 0 0 0 0 0 2.6000 -0.2400 0.0000 C 0 0 0 0 0 0 3.4700 -0.7400 0.0000 C 0 0 0 0 0 0 4.3300 -0.2400 0.0000 C 0 0 0 0 0 0 4.3300 0.7800 0.0000 C 0 0 0 0 0 0 3.4600 1.2700 0.0000 C 0 0 0 0 0 0 2.6000 0.7600 0.0000 C 0 0 0 0 0 0 -0.8600 0.7600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 8 1 0 1 18 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 16 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 16 17 1 0 18 19 1 0 18 28 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (718) ST015081 > (718) C22H23ClN2O3 > (718) 398.889007568359 > (718) > (718) 9 > (718) F > (718) 11 > (718) MyriaScreenII > (718) http://myriascreen.com/ > (718) C1(=C(N(CC)C(NC1c1ccc(cc1)Cl)=O)C)C(=O)OCCc1ccccc1 > (718) 2-phenylethyl 6-(4-chlorophenyl)-3-ethyl-4-methyl-2-oxo-1,3,6-trihydropyrimidi ne-5-carboxylate > (718) 5 > (718) 3 > (718) 5 > (718) -5.77796697616577 > (718) 6.68287658691406 > (718) 3 > (718) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -0.8100 -0.8200 0.0000 C 0 0 0 0 0 0 -1.6700 -0.3100 0.0000 C 0 0 0 0 0 0 -2.5300 -0.8200 0.0000 C 0 0 0 0 0 0 -2.5300 -1.8200 0.0000 C 0 0 0 0 0 0 -3.3900 -2.3200 0.0000 C 0 0 0 0 0 0 -4.2700 -1.8200 0.0000 C 0 0 0 0 0 0 -4.2700 -0.8200 0.0000 C 0 0 0 0 0 0 -3.3900 -0.3100 0.0000 C 0 0 0 0 0 0 -3.3900 0.7000 0.0000 O 0 0 0 0 0 0 -4.7700 -2.6900 0.0000 C 0 0 0 0 0 0 -5.2500 -1.9600 0.0000 C 0 0 0 0 0 0 -1.6700 -2.3200 0.0000 N 0 0 0 0 0 0 -0.8100 -1.8200 0.0000 C 0 0 0 0 0 0 0.0700 -2.3300 0.0000 C 0 0 0 0 0 0 -1.6700 0.7000 0.0000 C 0 0 0 0 0 0 -0.8100 1.1900 0.0000 C 0 0 0 0 0 0 -0.8100 2.1900 0.0000 C 0 0 0 0 0 0 -1.6700 2.6900 0.0000 C 0 0 0 0 0 0 -2.5300 2.1900 0.0000 C 0 0 0 0 0 0 -2.5300 1.1900 0.0000 C 0 0 0 0 0 0 0.0600 2.6900 0.0000 Cl 0 0 0 0 0 0 0.0700 -0.3100 0.0000 C 0 0 0 0 0 0 0.9300 -0.8100 0.0000 O 0 0 0 0 0 0 1.7900 -0.3100 0.0000 C 0 0 0 0 0 0 2.6600 -0.7900 0.0000 C 0 0 0 0 0 0 3.5300 -0.2900 0.0000 C 0 0 0 0 0 0 4.3900 -0.7900 0.0000 C 0 0 0 0 0 0 5.2500 -0.2900 0.0000 C 0 0 0 0 0 0 5.2500 0.7100 0.0000 C 0 0 0 0 0 0 4.3700 1.2000 0.0000 C 0 0 0 0 0 0 3.5300 0.7000 0.0000 C 0 0 0 0 0 0 0.0700 0.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 22 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 10 1 0 6 11 1 0 7 8 1 0 8 9 2 0 12 13 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 22 23 1 0 22 32 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 31 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 M END > (719) ST015084 > (719) C27H28ClNO3 > (719) 449.976959228516 > (719) > (719) 9 > (719) G > (719) 11 > (719) MyriaScreenII > (719) http://myriascreen.com/ > (719) C=1(C(C=2C(CC(CC2NC1C)(C)C)=O)c1cc(Cl)ccc1)C(=O)OCCc1ccccc1 > (719) 2-phenylethyl 4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroqui noline-3-carboxylate > (719) 4 > (719) 3 > (719) 5 > (719) -6.34655523300171 > (719) 7.60131454467773 > (719) 3 > (719) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 -1.2400 -1.3000 0.0000 C 0 0 0 0 0 0 -1.2400 -2.3100 0.0000 C 0 0 0 0 0 0 -0.3700 -2.8100 0.0000 C 0 0 0 0 0 0 -2.1100 -2.8000 0.0000 N 0 0 0 0 0 0 -2.9700 -2.3100 0.0000 C 0 0 0 0 0 0 -2.9700 -1.3000 0.0000 C 0 0 0 0 0 0 -2.1100 -0.8000 0.0000 C 0 0 0 0 0 0 -2.1100 0.1900 0.0000 C 0 0 0 0 0 0 -1.2400 0.7000 0.0000 C 0 0 0 0 0 0 -1.2400 1.7000 0.0000 C 0 0 0 0 0 0 -2.1100 2.1800 0.0000 C 0 0 0 0 0 0 -2.9700 1.7000 0.0000 C 0 0 0 0 0 0 -2.9700 0.7000 0.0000 C 0 0 0 0 0 0 -2.1100 3.1900 0.0000 Cl 0 0 0 0 0 0 -3.8300 -0.8000 0.0000 C 0 0 0 0 0 0 -4.6900 -1.3000 0.0000 C 0 0 0 0 0 0 -4.6900 -2.3100 0.0000 C 0 0 0 0 0 0 -3.8300 -2.8000 0.0000 C 0 0 0 0 0 0 -5.6800 -2.4500 0.0000 C 0 0 0 0 0 0 -5.2000 -3.1900 0.0000 C 0 0 0 0 0 0 -3.8300 0.1900 0.0000 O 0 0 0 0 0 0 -0.3700 -0.8000 0.0000 C 0 0 0 0 0 0 0.5000 -1.3000 0.0000 O 0 0 0 0 0 0 1.3700 -0.8000 0.0000 C 0 0 0 0 0 0 2.2300 -1.2900 0.0000 C 0 0 0 0 0 0 3.0900 -0.7800 0.0000 O 0 0 0 0 0 0 3.9500 -1.2800 0.0000 C 0 0 0 0 0 0 3.9500 -2.2900 0.0000 C 0 0 0 0 0 0 4.8300 -2.7700 0.0000 C 0 0 0 0 0 0 5.6800 -2.2700 0.0000 C 0 0 0 0 0 0 5.6800 -1.2600 0.0000 C 0 0 0 0 0 0 4.8100 -0.7800 0.0000 C 0 0 0 0 0 0 -0.3700 0.2100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 22 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 18 1 0 6 7 1 0 6 15 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 22 23 1 0 22 33 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 32 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 M END > (720) ST015093 > (720) C27H28ClNO4 > (720) 465.976348876953 > (720) > (720) 9 > (720) H > (720) 11 > (720) MyriaScreenII > (720) http://myriascreen.com/ > (720) C1(=C(NC2=C(C1c1ccc(cc1)Cl)C(CC(C)(C)C2)=O)C)C(=O)OCCOc1ccccc1 > (720) 2-phenoxyethyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroqu inoline-3-carboxylate > (720) 5 > (720) 3 > (720) 5 > (720) -6.25192785263062 > (720) 7.17151117324829 > (720) 4 > (720) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -2.9600 -1.2200 0.0000 N 0 0 0 0 0 0 -2.9600 -2.2000 0.0000 C 0 0 0 0 0 0 -2.1200 -2.6900 0.0000 N 0 0 0 0 0 0 -1.2700 -2.2000 0.0000 C 0 0 0 0 0 0 -1.2700 -1.2200 0.0000 C 0 0 0 0 0 0 -2.1200 -0.7300 0.0000 C 0 0 0 0 0 0 -2.1200 0.2400 0.0000 O 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 0.4200 -2.2000 0.0000 N 0 0 0 0 0 0 1.2700 -0.7300 0.0000 N 0 0 0 0 0 0 2.1200 -1.2200 0.0000 C 0 0 0 0 0 0 2.9600 -0.7300 0.0000 C 0 0 0 0 0 0 3.8100 -1.2200 0.0000 O 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.7300 0.0000 C 0 0 0 0 0 0 1.2700 0.2400 0.0000 C 0 0 0 0 0 0 2.1200 0.7300 0.0000 C 0 0 0 0 0 0 2.1200 1.7100 0.0000 C 0 0 0 0 0 0 1.2700 2.2000 0.0000 C 0 0 0 0 0 0 0.4200 1.7100 0.0000 C 0 0 0 0 0 0 -0.4200 2.2000 0.0000 C 0 0 0 0 0 0 -0.4200 3.1800 0.0000 C 0 0 0 0 0 0 0.4200 3.6600 0.0000 C 0 0 0 0 0 0 1.2700 3.1800 0.0000 C 0 0 0 0 0 0 -2.1200 -3.6600 0.0000 C 0 0 0 0 0 0 -3.8100 -2.6900 0.0000 O 0 0 0 0 0 0 -3.8100 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 28 1 0 2 3 1 0 2 27 2 0 3 4 1 0 3 26 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (721) L214213 > (721) C20H21N5O3 > (721) 379.418640136719 > (721) > (721) 10 > (721) A > (721) 2 > (721) MyriaScreenII > (721) http://myriascreen.com/ > (721) n1(c(n(c2c(c1=O)n(c(n2)NCCO)Cc1cccc2c1cccc2)C)=O)C > (721) 8-[(2-hydroxyethyl)amino]-1,3-dimethyl-7-(naphthylmethyl)-1,3,7-trihydropurine -2,6-dione > (721) 8 > (721) 4 > (721) 5 > (721) -4.29485416412354 > (721) 1.90602087974548 > (721) 3 > (721) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.9200 0.2400 0.0000 N 0 0 0 0 0 0 -2.9200 -0.7200 0.0000 C 0 0 0 0 0 0 -2.0900 -1.2100 0.0000 N 0 0 0 0 0 0 -1.2500 -0.7200 0.0000 C 0 0 0 0 0 0 -1.2500 0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 0.7200 0.0000 C 0 0 0 0 0 0 -2.0900 1.6900 0.0000 O 0 0 0 0 0 0 -0.4200 0.7200 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.7200 0.0000 N 0 0 0 0 0 0 1.2500 0.7200 0.0000 O 0 0 0 0 0 0 2.0900 0.2400 0.0000 C 0 0 0 0 0 0 2.9200 0.7200 0.0000 C 0 0 0 0 0 0 3.7600 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 1.6900 0.0000 C 0 0 0 0 0 0 0.4200 2.1700 0.0000 C 0 0 0 0 0 0 -2.0900 -2.1700 0.0000 C 0 0 0 0 0 0 -3.7600 -1.2100 0.0000 O 0 0 0 0 0 0 -3.7600 0.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 17 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 M END > (722) L214558 > (722) C12H18N4O3 > (722) 266.300079345703 > (722) > (722) 10 > (722) B > (722) 2 > (722) MyriaScreenII > (722) http://myriascreen.com/ > (722) n1(c(n(c2c(c1=O)n(c(n2)OCCC)CC)C)=O)C > (722) 7-ethyl-1,3-dimethyl-8-propoxy-1,3,7-trihydropurine-2,6-dione > (722) 7 > (722) 4 > (722) 4 > (722) -3.5611891746521 > (722) 1.14487588405609 > (722) 3 > (722) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.1100 -1.2200 0.0000 N 0 0 0 0 0 0 -2.1100 -2.1900 0.0000 C 0 0 0 0 0 0 -1.2600 -2.6800 0.0000 N 0 0 0 0 0 0 -0.4200 -2.1900 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 -1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 0.2400 0.0000 O 0 0 0 0 0 0 0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 1.2600 -1.2200 0.0000 C 0 0 0 0 0 0 1.2600 -2.1900 0.0000 N 0 0 0 0 0 0 2.1100 -0.7300 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.7300 0.0000 C 0 0 0 0 0 0 2.1100 0.2400 0.0000 C 0 0 0 0 0 0 2.9500 0.7300 0.0000 C 0 0 0 0 0 0 2.9500 1.7000 0.0000 C 0 0 0 0 0 0 2.1100 2.1900 0.0000 C 0 0 0 0 0 0 1.2600 1.7000 0.0000 C 0 0 0 0 0 0 0.4200 2.1900 0.0000 C 0 0 0 0 0 0 0.4200 3.1600 0.0000 C 0 0 0 0 0 0 1.2600 3.6500 0.0000 C 0 0 0 0 0 0 2.1100 3.1600 0.0000 C 0 0 0 0 0 0 -1.2600 -3.6500 0.0000 C 0 0 0 0 0 0 -2.9500 -2.6800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 23 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (723) L214701 > (723) C17H15N5O2 > (723) 321.338592529297 > (723) > (723) 10 > (723) C > (723) 2 > (723) MyriaScreenII > (723) http://myriascreen.com/ > (723) [nH]1c(n(c2c(c1=O)n(c(n2)N)Cc1cccc2c1cccc2)C)=O > (723) 8-amino-3-methyl-7-(naphthylmethyl)-1,3,7-trihydropurine-2,6-dione > (723) 7 > (723) 4 > (723) 2 > (723) -4.14926910400391 > (723) 2.55899000167847 > (723) 2 > (723) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -3.2700 0.2400 0.0000 N 0 0 0 0 0 0 -3.2700 -0.7100 0.0000 C 0 0 0 0 0 0 -2.4500 -1.1800 0.0000 N 0 0 0 0 0 0 -1.6400 -0.7100 0.0000 C 0 0 0 0 0 0 -1.6400 0.2400 0.0000 C 0 0 0 0 0 0 -2.4500 0.7100 0.0000 C 0 0 0 0 0 0 -2.4500 1.6500 0.0000 O 0 0 0 0 0 0 -0.8200 0.7100 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7100 0.0000 N 0 0 0 0 0 0 0.8200 0.7100 0.0000 N 0 0 0 0 0 0 1.6400 0.2400 0.0000 C 0 0 0 0 0 0 2.4500 0.7100 0.0000 C 0 0 0 0 0 0 3.2700 0.2400 0.0000 O 0 0 0 0 0 0 4.0900 0.7100 0.0000 C 0 0 0 0 0 0 4.0900 1.6500 0.0000 C 0 0 0 0 0 0 2.4500 1.6500 0.0000 C 0 0 0 0 0 0 -0.8200 1.6500 0.0000 C 0 0 0 0 0 0 0.0000 2.1300 0.0000 C 0 0 0 0 0 0 0.8200 1.6500 0.0000 C 0 0 0 0 0 0 1.6400 2.1300 0.0000 C 0 0 0 0 0 0 -2.4500 -2.1300 0.0000 C 0 0 0 0 0 0 -4.0900 -1.1800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 18 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (724) L214892 > (724) C15H19N5O3 > (724) 317.347747802734 > (724) > (724) 10 > (724) D > (724) 2 > (724) MyriaScreenII > (724) http://myriascreen.com/ > (724) [nH]1c(n(c2c(c1=O)n(c(n2)NCc1occc1)CCCC)C)=O > (724) 7-butyl-8-[(2-furylmethyl)amino]-3-methyl-1,3,7-trihydropurine-2,6-dione > (724) 8 > (724) 4 > (724) 5 > (724) -3.76928663253784 > (724) 1.53383326530457 > (724) 3 > (724) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.5200 -0.4900 0.0000 N 0 0 0 0 0 0 -2.5200 -1.4600 0.0000 C 0 0 0 0 0 0 -1.6800 -1.9400 0.0000 N 0 0 0 0 0 0 -0.8400 -1.4600 0.0000 C 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 0.0000 0.0000 C 0 0 0 0 0 0 -1.6800 0.9700 0.0000 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.8400 -1.4600 0.0000 N 0 0 0 0 0 0 1.6800 0.0000 0.0000 N 0 0 0 0 0 0 2.5200 -0.4900 0.0000 C 0 0 0 0 0 0 3.3700 0.0000 0.0000 C 0 0 0 0 0 0 3.3700 0.9700 0.0000 O 0 0 0 0 0 0 2.5200 1.4600 0.0000 C 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 1.4600 0.0000 C 0 0 0 0 0 0 0.8400 2.4300 0.0000 C 0 0 0 0 0 0 1.6800 2.9100 0.0000 N 0 0 0 0 0 0 -1.6800 -2.9100 0.0000 C 0 0 0 0 0 0 -3.3700 -1.9400 0.0000 O 0 0 0 0 0 0 -3.3700 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 1 0 2 22 2 0 3 4 1 0 3 21 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 1 0 19 20 3 0 M END > (725) L215473 > (725) C14H18N6O3 > (725) 318.335571289063 > (725) > (725) 10 > (725) E > (725) 2 > (725) MyriaScreenII > (725) http://myriascreen.com/ > (725) n1(c(n(c2c(c1=O)n(c(n2)N1CCOCC1)CCC#N)C)=O)C > (725) 3-(1,3-dimethyl-8-morpholin-4-yl-2,6-dioxo-1,3,7-trihydropurin-7-yl)propanenit rile > (725) 9 > (725) 4 > (725) 2 > (725) -3.13219428062439 > (725) -1.12080025672913 > (725) 3 > (725) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.9500 -0.4900 0.0000 N 0 0 0 0 0 0 -2.9500 -1.4600 0.0000 C 0 0 0 0 0 0 -2.1100 -1.9500 0.0000 N 0 0 0 0 0 0 -1.2600 -1.4600 0.0000 C 0 0 0 0 0 0 -1.2600 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1100 0.0000 0.0000 C 0 0 0 0 0 0 -2.1100 0.9700 0.0000 O 0 0 0 0 0 0 -0.4200 0.0000 0.0000 N 0 0 0 0 0 0 0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 0.4200 -1.4600 0.0000 N 0 0 0 0 0 0 1.2600 0.0000 0.0000 N 0 0 0 0 0 0 2.1100 -0.4900 0.0000 C 0 0 0 0 0 0 2.9500 0.0000 0.0000 C 0 0 0 0 0 0 3.7900 -0.4900 0.0000 C 0 0 0 0 0 0 3.7900 -1.4600 0.0000 C 0 0 0 0 0 0 2.9500 -1.9500 0.0000 C 0 0 0 0 0 0 2.1100 -1.4600 0.0000 C 0 0 0 0 0 0 -0.4200 0.9700 0.0000 C 0 0 0 0 0 0 0.4200 1.4600 0.0000 C 0 0 0 0 0 0 0.4200 2.4300 0.0000 C 0 0 0 0 0 0 1.2600 2.9200 0.0000 N 0 0 0 0 0 0 -2.1100 -2.9200 0.0000 C 0 0 0 0 0 0 -3.7900 -1.9500 0.0000 O 0 0 0 0 0 0 -3.7900 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 18 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 19 20 1 0 20 21 3 0 M END > (726) L215627 > (726) C16H22N6O2 > (726) 330.389923095703 > (726) > (726) 10 > (726) F > (726) 2 > (726) MyriaScreenII > (726) http://myriascreen.com/ > (726) n1(c(n(c2c(c1=O)n(c(n2)NC1CCCCC1)CCC#N)C)=O)C > (726) 3-[8-(cyclohexylamino)-1,3-dimethyl-2,6-dioxo-1,3,7-trihydropurin-7-yl]propane nitrile > (726) 8 > (726) 4 > (726) 3 > (726) -3.78289270401001 > (726) 1.01075911521912 > (726) 2 > (726) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.8200 0.4800 0.0000 N 0 0 0 0 0 0 -2.8200 -0.4800 0.0000 C 0 0 0 0 0 0 -1.9800 -0.9700 0.0000 N 0 0 0 0 0 0 -1.1400 -0.4800 0.0000 C 0 0 0 0 0 0 -1.1400 0.4800 0.0000 C 0 0 0 0 0 0 -1.9800 0.9700 0.0000 C 0 0 0 0 0 0 -1.9800 1.9400 0.0000 O 0 0 0 0 0 0 -0.3000 0.9700 0.0000 N 0 0 0 0 0 0 0.5400 0.4800 0.0000 C 0 0 0 0 0 0 0.5400 -0.4800 0.0000 N 0 0 0 0 0 0 1.5000 0.4900 0.0000 N 0 0 0 0 0 0 1.9900 1.3200 0.0000 C 0 0 0 0 0 0 2.9500 1.4600 0.0000 C 0 0 0 0 0 0 3.6500 0.8000 0.0000 C 0 0 0 0 0 0 3.5800 -0.1600 0.0000 C 0 0 0 0 0 0 2.7700 -0.7100 0.0000 C 0 0 0 0 0 0 1.8500 -0.4200 0.0000 C 0 0 0 0 0 0 -0.3000 1.9400 0.0000 C 0 0 0 0 0 0 -1.9800 -1.9400 0.0000 C 0 0 0 0 0 0 -3.6500 -0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 18 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 17 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (727) L216097 > (727) C13H19N5O2 > (727) 277.326354980469 > (727) > (727) 10 > (727) G > (727) 2 > (727) MyriaScreenII > (727) http://myriascreen.com/ > (727) [nH]1c(n(c2c(c1=O)n(c(n2)N1CCCCCC1)C)C)=O > (727) 8-azaperhydroepinyl-3,7-dimethyl-1,3,7-trihydropurine-2,6-dione > (727) 7 > (727) 4 > (727) 0 > (727) -3.57761740684509 > (727) 1.14631485939026 > (727) 2 > (727) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.2700 -0.2400 0.0000 N 0 0 0 0 0 0 -3.2700 -1.1800 0.0000 C 0 0 0 0 0 0 -2.4500 -1.6500 0.0000 N 0 0 0 0 0 0 -1.6300 -1.1800 0.0000 C 0 0 0 0 0 0 -1.6300 -0.2400 0.0000 C 0 0 0 0 0 0 -2.4500 0.2400 0.0000 C 0 0 0 0 0 0 -2.4500 1.1800 0.0000 O 0 0 0 0 0 0 -0.8200 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.1800 0.0000 N 0 0 0 0 0 0 0.8200 0.2400 0.0000 N 0 0 0 0 0 0 1.6300 -0.2400 0.0000 C 0 0 0 0 0 0 2.4500 0.2400 0.0000 C 0 0 0 0 0 0 3.2700 -0.2400 0.0000 O 0 0 0 0 0 0 4.0800 0.2400 0.0000 C 0 0 0 0 0 0 4.0800 1.1800 0.0000 C 0 0 0 0 0 0 2.4500 1.1800 0.0000 C 0 0 0 0 0 0 -0.8200 1.1800 0.0000 C 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0.0000 2.5900 0.0000 O 0 0 0 0 0 0 -2.4500 -2.5900 0.0000 C 0 0 0 0 0 0 -4.0800 -1.6500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 22 2 0 3 4 1 0 3 21 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 18 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 19 20 1 0 M END > (728) L216194 > (728) C13H15N5O4 > (728) 305.293395996094 > (728) > (728) 10 > (728) H > (728) 2 > (728) MyriaScreenII > (728) http://myriascreen.com/ > (728) [nH]1c(n(c2c(c1=O)n(c(n2)NCc1occc1)CCO)C)=O > (728) 8-[(2-furylmethyl)amino]-7-(2-hydroxyethyl)-3-methyl-1,3,7-trihydropurine-2,6- dione > (728) 9 > (728) 4 > (728) 5 > (728) -2.86167192459106 > (728) -0.87017810344696 > (728) 4 > (728) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.0800 -0.2400 0.0000 N 0 0 0 0 0 0 -2.0800 -1.2000 0.0000 C 0 0 0 0 0 0 -1.2500 -1.6900 0.0000 N 0 0 0 0 0 0 -0.4200 -1.2000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2500 0.2400 0.0000 C 0 0 0 0 0 0 -1.2500 1.2000 0.0000 O 0 0 0 0 0 0 0.4200 0.2400 0.0000 N 0 0 0 0 0 0 1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 1.2500 -1.2000 0.0000 N 0 0 0 0 0 0 2.0800 0.2400 0.0000 N 0 0 0 0 0 0 2.9200 -0.2400 0.0000 C 0 0 0 0 0 0 2.0800 1.2000 0.0000 C 0 0 0 0 0 0 0.4200 1.2000 0.0000 C 0 0 0 0 0 0 1.2500 1.6900 0.0000 C 0 0 0 0 0 0 1.2500 2.6500 0.0000 O 0 0 0 0 0 0 -1.2500 -2.6500 0.0000 C 0 0 0 0 0 0 -2.9200 -1.6900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 17 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 14 15 1 0 15 16 1 0 M END > (729) L216291 > (729) C10H15N5O3 > (729) 253.261001586914 > (729) > (729) 10 > (729) A > (729) 3 > (729) MyriaScreenII > (729) http://myriascreen.com/ > (729) [nH]1c(n(c2c(c1=O)n(c(n2)N(C)C)CCO)C)=O > (729) 8-(dimethylamino)-7-(2-hydroxyethyl)-3-methyl-1,3,7-trihydropurine-2,6-dione > (729) 8 > (729) 4 > (729) 3 > (729) -2.54796552658081 > (729) -1.50340259075165 > (729) 3 > (729) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.3500 -0.2400 0.0000 N 0 0 0 0 0 0 -3.3500 -1.2100 0.0000 C 0 0 0 0 0 0 -2.5100 -1.6900 0.0000 N 0 0 0 0 0 0 -1.6700 -1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 1.2100 0.0000 O 0 0 0 0 0 0 -0.8300 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2100 0.0000 N 0 0 0 0 0 0 0.8300 0.2400 0.0000 N 0 0 0 0 0 0 1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 2.5100 0.2500 0.0000 C 0 0 0 0 0 0 3.3500 -0.2400 0.0000 C 0 0 0 0 0 0 4.1800 0.2500 0.0000 O 0 0 0 0 0 0 -0.8300 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 1.6900 0.0000 C 0 0 0 0 0 0 0.0000 2.6600 0.0000 O 0 0 0 0 0 0 -2.5100 -2.6600 0.0000 C 0 0 0 0 0 0 -4.1800 -1.6900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 M END > (730) L216798 > (730) C11H17N5O4 > (730) 283.287292480469 > (730) > (730) 10 > (730) B > (730) 3 > (730) MyriaScreenII > (730) http://myriascreen.com/ > (730) [nH]1c(n(c2c(c1=O)n(c(n2)NCCCO)CCO)C)=O > (730) 7-(2-hydroxyethyl)-8-[(3-hydroxypropyl)amino]-3-methyl-1,3,7-trihydropurine-2, 6-dione > (730) 9 > (730) 4 > (730) 7 > (730) -2.21296811103821 > (730) -2.4920539855957 > (730) 4 > (730) 4 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -4.1000 -0.2400 0.0000 N 0 0 0 0 0 0 -4.1000 -1.1800 0.0000 C 0 0 0 0 0 0 -3.2800 -1.6600 0.0000 N 0 0 0 0 0 0 -2.4600 -1.1800 0.0000 C 0 0 0 0 0 0 -2.4600 -0.2400 0.0000 C 0 0 0 0 0 0 -3.2800 0.2400 0.0000 C 0 0 0 0 0 0 -3.2800 1.1800 0.0000 O 0 0 0 0 0 0 -1.6400 0.2400 0.0000 N 0 0 0 0 0 0 -0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8200 -1.1800 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 1.6400 0.2400 0.0000 C 0 0 0 0 0 0 2.4600 -0.2400 0.0000 C 0 0 0 0 0 0 3.2800 0.2400 0.0000 N 0 0 0 0 0 0 4.1000 -0.2400 0.0000 C 0 0 0 0 0 0 4.9200 0.2400 0.0000 C 0 0 0 0 0 0 4.1000 1.6600 0.0000 N 0 0 0 0 0 0 3.2800 1.1800 0.0000 C 0 0 0 0 0 0 -1.6400 1.1800 0.0000 C 0 0 0 0 0 0 -0.8200 1.6600 0.0000 C 0 0 0 0 0 0 -0.8200 2.6000 0.0000 O 0 0 0 0 0 0 -3.2800 -2.6000 0.0000 C 0 0 0 0 0 0 -4.9200 -1.6600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 23 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 20 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 1 0 21 22 1 0 M END > (731) L216895 > (731) C14H19N7O3 > (731) 333.350250244141 > (731) > (731) 10 > (731) C > (731) 3 > (731) MyriaScreenII > (731) http://myriascreen.com/ > (731) [nH]1c(n(c2c(c1=O)n(c(n2)NCCCn1ccnc1)CCO)C)=O > (731) 7-(2-hydroxyethyl)-8-[(3-imidazolylpropyl)amino]-3-methyl-1,3,7-trihydropurine -2,6-dione > (731) 10 > (731) 4 > (731) 7 > (731) -2.91927695274353 > (731) -1.32395458221436 > (731) 3 > (731) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.3700 0.0000 C 0 0 0 0 0 0 -1.2600 -0.6000 0.0000 C 0 0 0 0 0 0 -0.4200 -1.0800 0.0000 N 0 0 0 0 0 0 0.4200 -0.6000 0.0000 C 0 0 0 0 0 0 0.4200 0.3700 0.0000 N 0 0 0 0 0 0 0.9000 1.2100 0.0000 C 0 0 0 0 0 0 1.8700 1.2100 0.0000 C 0 0 0 0 0 0 2.3500 2.0500 0.0000 C 0 0 0 0 0 0 2.3500 0.3700 0.0000 C 0 0 0 0 0 0 1.2600 -1.0800 0.0000 N 0 0 0 0 0 0 1.2600 -2.0500 0.0000 C 0 0 0 0 0 0 2.1000 -2.5300 0.0000 C 0 0 0 0 0 0 2.1000 -3.5000 0.0000 C 0 0 0 0 0 0 -2.1000 -1.0800 0.0000 N 0 0 0 0 0 0 -2.9300 -0.6000 0.0000 C 0 0 0 0 0 0 -2.9300 0.3700 0.0000 N 0 0 0 0 0 0 -2.1000 0.8600 0.0000 C 0 0 0 0 0 0 -2.1000 1.8200 0.0000 O 0 0 0 0 0 0 -3.7700 0.8600 0.0000 C 0 0 0 0 0 0 -3.7700 -1.0800 0.0000 O 0 0 0 0 0 0 -2.1000 -2.0500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (732) L217417 > (732) C14H21N5O2 > (732) 291.353240966797 > (732) > (732) 10 > (732) D > (732) 3 > (732) MyriaScreenII > (732) http://myriascreen.com/ > (732) c12c(nc(n2CC(=C)C)NCCC)n(c(n(c1=O)C)=O)C > (732) 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-(propylamino)-1,3,7-trihydropurine-2,6- dione > (732) 7 > (732) 4 > (732) 4 > (732) -3.84378337860107 > (732) 1.74256610870361 > (732) 2 > (732) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.3700 0.0000 C 0 0 0 0 0 0 -1.2600 -0.6000 0.0000 C 0 0 0 0 0 0 -0.4200 -1.0800 0.0000 N 0 0 0 0 0 0 0.4200 -0.6000 0.0000 C 0 0 0 0 0 0 0.4200 0.3700 0.0000 N 0 0 0 0 0 0 0.9000 1.2100 0.0000 C 0 0 0 0 0 0 1.8700 1.2100 0.0000 C 0 0 0 0 0 0 2.3500 2.0500 0.0000 C 0 0 0 0 0 0 2.3500 0.3700 0.0000 C 0 0 0 0 0 0 1.2600 -1.0800 0.0000 N 0 0 0 0 0 0 1.2600 -2.0500 0.0000 C 0 0 0 0 0 0 2.1000 -2.5300 0.0000 C 0 0 0 0 0 0 2.1000 -3.5000 0.0000 C 0 0 0 0 0 0 -2.1000 -1.0800 0.0000 N 0 0 0 0 0 0 -2.9300 -0.6000 0.0000 C 0 0 0 0 0 0 -2.9300 0.3700 0.0000 N 0 0 0 0 0 0 -2.1000 0.8600 0.0000 C 0 0 0 0 0 0 -2.1000 1.8200 0.0000 O 0 0 0 0 0 0 -3.7700 0.8600 0.0000 C 0 0 0 0 0 0 -3.7700 -1.0800 0.0000 O 0 0 0 0 0 0 -2.1000 -2.0500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 11 12 1 0 12 13 2 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (733) L217476 > (733) C14H19N5O2 > (733) 289.337371826172 > (733) > (733) 10 > (733) E > (733) 3 > (733) MyriaScreenII > (733) http://myriascreen.com/ > (733) c12c(nc(n2CC(=C)C)NCC=C)n(c(n(c1=O)C)=O)C > (733) 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-(prop-2-enylamino)-1,3,7-trihydropurine -2,6-dione > (733) 7 > (733) 4 > (733) 4 > (733) -3.76723718643188 > (733) 1.5245795249939 > (733) 2 > (733) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.2600 2.1900 0.0000 C 0 0 0 0 0 0 -1.2600 1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 0.4200 2.1900 0.0000 N 0 0 0 0 0 0 1.2600 2.6800 0.0000 C 0 0 0 0 0 0 2.1100 2.1900 0.0000 C 0 0 0 0 0 0 2.9500 2.6800 0.0000 O 0 0 0 0 0 0 3.7900 2.1900 0.0000 C 0 0 0 0 0 0 1.2600 0.7300 0.0000 S 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 2.1100 -0.7300 0.0000 C 0 0 0 0 0 0 2.1100 -1.7000 0.0000 N 0 0 0 0 0 0 1.2600 -2.1900 0.0000 C 0 0 0 0 0 0 1.2600 -3.1600 0.0000 C 0 0 0 0 0 0 2.1100 -3.6500 0.0000 C 0 0 0 0 0 0 2.9500 -3.1600 0.0000 C 0 0 0 0 0 0 2.9500 -2.1900 0.0000 C 0 0 0 0 0 0 -2.1100 0.7300 0.0000 N 0 0 0 0 0 0 -2.9500 1.2200 0.0000 C 0 0 0 0 0 0 -2.9500 2.1900 0.0000 N 0 0 0 0 0 0 -2.1100 2.6800 0.0000 C 0 0 0 0 0 0 -2.1100 3.6500 0.0000 O 0 0 0 0 0 0 -3.7900 0.7300 0.0000 O 0 0 0 0 0 0 -2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 25 1 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 2 0 M END > (734) L217662 > (734) C16H25N5O3S > (734) 367.472412109375 > (734) > (734) 10 > (734) F > (734) 3 > (734) MyriaScreenII > (734) http://myriascreen.com/ > (734) c12c(nc(n2CCOC)SCCN2CCCCC2)n(c([nH]c1=O)=O)C > (734) 7-(2-methoxyethyl)-3-methyl-8-(2-piperidylethylthio)-1,3,7-trihydropurine-2,6- dione > (734) 8 > (734) 4 > (734) 6 > (734) -3.92847609519959 > (734) 0.940778195858002 > (734) 3 > (734) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.4500 0.4700 0.0000 C 0 0 0 0 0 0 -2.4500 -0.4700 0.0000 C 0 0 0 0 0 0 -1.6300 -0.9400 0.0000 N 0 0 0 0 0 0 -0.8200 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8200 0.4700 0.0000 N 0 0 0 0 0 0 0.0000 0.9400 0.0000 C 0 0 0 0 0 0 0.8200 0.4700 0.0000 C 0 0 0 0 0 0 1.6300 0.9400 0.0000 S 0 0 0 0 0 0 2.4500 0.4700 0.0000 C 0 0 0 0 0 0 2.4500 -0.4700 0.0000 N 0 0 0 0 0 0 4.0800 -0.4700 0.0000 C 0 0 0 0 0 0 4.0800 0.4700 0.0000 C 0 0 0 0 0 0 3.2700 0.9400 0.0000 S 0 0 0 0 0 0 4.9000 -0.9400 0.0000 C 0 0 0 0 0 0 0.0000 -0.9400 0.0000 Br 0 0 0 0 0 0 -3.2700 -0.9400 0.0000 N 0 0 0 0 0 0 -4.0800 -0.4700 0.0000 C 0 0 0 0 0 0 -4.0800 0.4700 0.0000 N 0 0 0 0 0 0 -3.2700 0.9400 0.0000 C 0 0 0 0 0 0 -3.2700 1.8800 0.0000 O 0 0 0 0 0 0 -4.9000 -0.9400 0.0000 O 0 0 0 0 0 0 -3.2700 -1.8800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 16 17 1 0 16 22 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 M END > (735) L217867 > (735) C12H12BrN5O2S2 > (735) 402.295776367188 > (735) > (735) 10 > (735) G > (735) 3 > (735) MyriaScreenII > (735) http://myriascreen.com/ > (735) c12c(nc(n2CCSc2nc(cs2)C)Br)n(c([nH]c1=O)=O)C > (735) 8-bromo-3-methyl-7-[2-(4-methyl(1,3-thiazol-2-ylthio))ethyl]-1,3,7-trihydropur ine-2,6-dione > (735) 7 > (735) 4 > (735) 4 > (735) -3.94305205345154 > (735) 1.64027690887451 > (735) 2 > (735) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.6800 0.6200 0.0000 C 0 0 0 0 0 0 -1.6800 -0.3600 0.0000 C 0 0 0 0 0 0 -0.8400 -0.8400 0.0000 N 0 0 0 0 0 0 0.0000 -0.3600 0.0000 C 0 0 0 0 0 0 0.0000 0.6200 0.0000 N 0 0 0 0 0 0 0.4900 1.4600 0.0000 C 0 0 0 0 0 0 0.0000 2.3000 0.0000 C 0 0 0 0 0 0 0.4900 3.1400 0.0000 C 0 0 0 0 0 0 -0.9700 2.3000 0.0000 C 0 0 0 0 0 0 0.8400 -0.8400 0.0000 N 0 0 0 0 0 0 1.6800 -0.3600 0.0000 C 0 0 0 0 0 0 2.5300 -0.8400 0.0000 C 0 0 0 0 0 0 2.5300 -1.8100 0.0000 N 0 0 0 0 0 0 1.6800 -2.3000 0.0000 C 0 0 0 0 0 0 0.8400 -1.8100 0.0000 C 0 0 0 0 0 0 3.3700 -2.3000 0.0000 C 0 0 0 0 0 0 3.3700 -3.2700 0.0000 C 0 0 0 0 0 0 -2.5300 -0.8400 0.0000 N 0 0 0 0 0 0 -3.3700 -0.3600 0.0000 C 0 0 0 0 0 0 -3.3700 0.6200 0.0000 N 0 0 0 0 0 0 -2.5300 1.1000 0.0000 C 0 0 0 0 0 0 -2.5300 2.0800 0.0000 O 0 0 0 0 0 0 -4.2100 -0.8400 0.0000 O 0 0 0 0 0 0 -2.5300 -1.8100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 18 19 1 0 18 24 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 M END > (736) L218065 > (736) C16H24N6O2 > (736) 332.405792236328 > (736) > (736) 10 > (736) H > (736) 3 > (736) MyriaScreenII > (736) http://myriascreen.com/ > (736) c12c(nc(n2CC(=C)C)N2CCN(CC2)CC)n(c([nH]c1=O)=O)C > (736) 8-(4-ethylpiperazinyl)-3-methyl-7-(2-methylprop-2-enyl)-1,3,7-trihydropurine-2 ,6-dione > (736) 8 > (736) 4 > (736) 2 > (736) -3.83204436302185 > (736) 0.939115941524506 > (736) 2 > (736) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.4400 0.7000 0.0000 C 0 0 0 0 0 0 -2.4400 -0.2300 0.0000 C 0 0 0 0 0 0 -1.6300 -0.7000 0.0000 N 0 0 0 0 0 0 -0.8100 -0.2300 0.0000 C 0 0 0 0 0 0 -0.8100 0.7000 0.0000 N 0 0 0 0 0 0 0.0000 -0.7000 0.0000 N 0 0 0 0 0 0 0.8100 -0.2300 0.0000 C 0 0 0 0 0 0 1.6300 -0.7000 0.0000 C 0 0 0 0 0 0 2.4400 -0.2300 0.0000 C 0 0 0 0 0 0 3.2600 -0.7000 0.0000 N 0 0 0 0 0 0 3.2600 -1.6500 0.0000 C 0 0 0 0 0 0 4.0700 -2.1200 0.0000 N 0 0 0 0 0 0 4.8900 -0.7000 0.0000 C 0 0 0 0 0 0 4.0700 -0.2300 0.0000 C 0 0 0 0 0 0 -3.2600 -0.7000 0.0000 N 0 0 0 0 0 0 -4.0700 -0.2300 0.0000 C 0 0 0 0 0 0 -4.0700 0.7000 0.0000 N 0 0 0 0 0 0 -3.2600 1.1800 0.0000 C 0 0 0 0 0 0 -3.2600 2.1200 0.0000 O 0 0 0 0 0 0 -4.8900 -0.7000 0.0000 O 0 0 0 0 0 0 -3.2600 -1.6500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 15 21 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 M END > (737) L218081 > (737) C12H15N7O2 > (737) 289.297088623047 > (737) > (737) 10 > (737) A > (737) 4 > (737) MyriaScreenII > (737) http://myriascreen.com/ > (737) c12c(nc([nH]2)NCCCn2cncc2)n(c([nH]c1=O)=O)C > (737) 8-[(3-imidazolylpropyl)amino]-3-methyl-1,3,7-trihydropurine-2,6-dione > (737) 9 > (737) 4 > (737) 4 > (737) -2.81954193115234 > (737) -0.84619015455246 > (737) 2 > (737) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.5200 0.7300 0.0000 C 0 0 0 0 0 0 -2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 N 0 0 0 0 0 0 0.0000 -0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 3.3600 -0.7300 0.0000 N 0 0 0 0 0 0 3.3600 -1.7000 0.0000 C 0 0 0 0 0 0 4.2000 -2.1800 0.0000 C 0 0 0 0 0 0 5.0400 -1.7000 0.0000 O 0 0 0 0 0 0 5.0400 -0.7300 0.0000 C 0 0 0 0 0 0 4.2000 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3600 -0.7300 0.0000 N 0 0 0 0 0 0 -4.2000 -0.2400 0.0000 C 0 0 0 0 0 0 -4.2000 0.7300 0.0000 N 0 0 0 0 0 0 -3.3600 1.2100 0.0000 C 0 0 0 0 0 0 -3.3600 2.1800 0.0000 O 0 0 0 0 0 0 -5.0400 -0.7300 0.0000 O 0 0 0 0 0 0 -3.3600 -1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 22 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 M END > (738) L218103 > (738) C13H20N6O3 > (738) 308.340454101563 > (738) > (738) 10 > (738) B > (738) 4 > (738) MyriaScreenII > (738) http://myriascreen.com/ > (738) c12c(nc([nH]2)NCCCN2CCOCC2)n(c([nH]c1=O)=O)C > (738) 3-methyl-8-[(3-morpholin-4-ylpropyl)amino]-1,3,7-trihydropurine-2,6-dione > (738) 9 > (738) 4 > (738) 3 > (738) -2.69047236442566 > (738) -1.59730339050293 > (738) 3 > (738) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.4500 0.4700 0.0000 C 0 0 0 0 0 0 -2.4500 -0.4700 0.0000 C 0 0 0 0 0 0 -1.6300 -0.9400 0.0000 N 0 0 0 0 0 0 -0.8200 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8200 0.4700 0.0000 N 0 0 0 0 0 0 0.0000 0.9400 0.0000 C 0 0 0 0 0 0 0.8200 0.4700 0.0000 C 0 0 0 0 0 0 1.6300 0.9400 0.0000 S 0 0 0 0 0 0 2.4500 0.4700 0.0000 C 0 0 0 0 0 0 2.4500 -0.4700 0.0000 N 0 0 0 0 0 0 4.0800 -0.4700 0.0000 N 0 0 0 0 0 0 4.0800 0.4700 0.0000 C 0 0 0 0 0 0 3.2700 0.9400 0.0000 S 0 0 0 0 0 0 4.9000 0.9400 0.0000 C 0 0 0 0 0 0 0.0000 -0.9400 0.0000 Br 0 0 0 0 0 0 -3.2700 -0.9400 0.0000 N 0 0 0 0 0 0 -4.0800 -0.4700 0.0000 C 0 0 0 0 0 0 -4.0800 0.4700 0.0000 N 0 0 0 0 0 0 -3.2700 0.9400 0.0000 C 0 0 0 0 0 0 -3.2700 1.8800 0.0000 O 0 0 0 0 0 0 -4.9000 -0.9400 0.0000 O 0 0 0 0 0 0 -3.2700 -1.8800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 16 17 1 0 16 22 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 M END > (739) L218219 > (739) C11H11BrN6O2S2 > (739) 403.283569335938 > (739) > (739) 10 > (739) C > (739) 4 > (739) MyriaScreenII > (739) http://myriascreen.com/ > (739) c12c(nc(n2CCSc2nnc(s2)C)Br)n(c([nH]c1=O)=O)C > (739) 8-bromo-3-methyl-7-[2-(5-methyl(1,3,4-thiadiazol-2-ylthio))ethyl]-1,3,7-trihyd ropurine-2,6-dione > (739) 8 > (739) 4 > (739) 4 > (739) -3.67818903923035 > (739) 0.865487635135651 > (739) 2 > (739) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.4200 0.7000 0.0000 C 0 0 0 0 0 0 -2.4200 -0.2300 0.0000 C 0 0 0 0 0 0 -1.6100 -0.7000 0.0000 N 0 0 0 0 0 0 -0.8100 -0.2300 0.0000 C 0 0 0 0 0 0 -0.8100 0.7000 0.0000 N 0 0 0 0 0 0 0.0000 1.1600 0.0000 C 0 0 0 0 0 0 0.8000 0.7000 0.0000 C 0 0 0 0 0 0 1.6100 1.1600 0.0000 S 0 0 0 0 0 0 2.4200 0.7000 0.0000 C 0 0 0 0 0 0 2.4200 -0.2300 0.0000 N 0 0 0 0 0 0 4.0300 -0.2300 0.0000 C 0 0 0 0 0 0 4.0300 0.7000 0.0000 C 0 0 0 0 0 0 3.2200 1.1600 0.0000 S 0 0 0 0 0 0 4.8300 -0.7000 0.0000 C 0 0 0 0 0 0 0.0000 -0.7000 0.0000 N 0 0 0 0 0 0 0.8100 -0.2300 0.0000 C 0 0 0 0 0 0 1.6100 -0.7000 0.0000 C 0 0 0 0 0 0 0.8100 -2.0900 0.0000 C 0 0 0 0 0 0 0.0000 -1.6300 0.0000 C 0 0 0 0 0 0 -3.2200 -0.7000 0.0000 N 0 0 0 0 0 0 -4.0300 -0.2300 0.0000 C 0 0 0 0 0 0 -4.0300 0.7000 0.0000 N 0 0 0 0 0 0 -3.2200 1.1600 0.0000 C 0 0 0 0 0 0 -3.2200 2.0900 0.0000 O 0 0 0 0 0 0 -4.8300 -0.7000 0.0000 O 0 0 0 0 0 0 -3.2200 -1.6300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 15 16 1 0 15 19 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 1 0 20 26 1 0 21 22 1 0 21 25 2 0 22 23 1 0 23 24 2 0 M END > (740) L218251 > (740) C16H20N6O2S2 > (740) 392.506042480469 > (740) > (740) 10 > (740) D > (740) 4 > (740) MyriaScreenII > (740) http://myriascreen.com/ > (740) c12c(nc(n2CCSc2nc(cs2)C)N2CCCC2)n(c([nH]c1=O)=O)C > (740) 3-methyl-7-[2-(4-methyl(1,3-thiazol-2-ylthio))ethyl]-8-pyrrolidinyl-1,3,7-trih ydropurine-2,6-dione > (740) 8 > (740) 4 > (740) 4 > (740) -4.29710102081299 > (740) 1.91771507263184 > (740) 2 > (740) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -2.1200 -0.9800 0.0000 C 0 0 0 0 0 0 -2.1200 -1.9600 0.0000 C 0 0 0 0 0 0 -1.2700 -2.4500 0.0000 N 0 0 0 0 0 0 -0.4200 -1.9600 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 -1.2700 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 0.9800 0.0000 C 0 0 0 0 0 0 -0.4200 1.9600 0.0000 C 0 0 0 0 0 0 -1.2700 2.4500 0.0000 C 0 0 0 0 0 0 -2.1200 1.9600 0.0000 C 0 0 0 0 0 0 -2.1200 0.9800 0.0000 C 0 0 0 0 0 0 0.4200 2.4500 0.0000 F 0 0 0 0 0 0 0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 1.2700 -0.9800 0.0000 N 0 0 0 0 0 0 2.1200 -0.4900 0.0000 C 0 0 0 0 0 0 2.9700 -0.9800 0.0000 N 0 0 0 0 0 0 3.8200 0.4900 0.0000 C 0 0 0 0 0 0 2.9700 0.9800 0.0000 C 0 0 0 0 0 0 2.1200 0.4900 0.0000 S 0 0 0 0 0 0 2.9700 1.9600 0.0000 C 0 0 0 0 0 0 3.8200 2.4500 0.0000 C 0 0 0 0 0 0 4.6700 1.9600 0.0000 C 0 0 0 0 0 0 4.6700 0.9800 0.0000 C 0 0 0 0 0 0 0.4200 0.4900 0.0000 O 0 0 0 0 0 0 0.4200 -2.4500 0.0000 C 0 0 0 0 0 0 -2.9700 -2.4500 0.0000 C 0 0 0 0 0 0 -3.8200 -1.9600 0.0000 C 0 0 0 0 0 0 -3.8200 -0.9800 0.0000 C 0 0 0 0 0 0 -2.9700 -0.4900 0.0000 C 0 0 0 0 0 0 -2.9700 0.4900 0.0000 O 0 0 0 0 0 0 -4.6700 -2.4500 0.0000 C 0 0 0 0 0 0 -4.6700 -1.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 30 1 0 2 3 1 0 2 27 1 0 3 4 1 0 4 5 2 0 4 26 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 14 15 1 0 14 25 2 0 15 16 1 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 27 28 1 0 28 29 1 0 28 32 1 0 28 33 1 0 29 30 1 0 30 31 2 0 M END > (741) L219843 > (741) C26H24FN3O2S > (741) 461.559997558594 > (741) > (741) 10 > (741) E > (741) 4 > (741) MyriaScreenII > (741) http://myriascreen.com/ > (741) C12=C(NC(=C(C1c1cc(ccc1)F)C(Nc1nc3c(s1)cccc3)=O)C)CC(CC2=O)(C)C > (741) N-benzothiazol-2-yl[4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo(3-1,4,6,7,8-penta hydroquinolyl)]carboxamide > (741) 5 > (741) 3 > (741) 2 > (741) -5.97961235046387 > (741) 6.43305969238281 > (741) 2 > (741) 2 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 0 0 0 0 0 0999 V2000 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 2.7500 0.0000 C 0 0 0 0 0 0 2.1700 3.2500 0.0000 C 0 0 0 0 0 0 2.1700 4.2500 0.0000 C 0 0 0 0 0 0 1.3000 4.7500 0.0000 C 0 0 0 0 0 0 0.4300 4.2500 0.0000 N 0 0 0 0 0 0 0.4300 3.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 N 0 0 0 0 0 0 3.0300 -0.2500 0.0000 N 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 1.3000 -3.2500 0.0000 C 0 0 0 0 0 0 2.1700 -2.7500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -4.2500 0.0000 N 0 0 0 0 0 0 0.4300 -4.7500 0.0000 O 0 0 0 0 0 0 2.1700 -4.7500 0.0000 O 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 2.7500 0.0000 O 0 0 0 0 0 0 -2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 16 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 3 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 22 24 2 0 25 26 1 0 26 27 1 0 26 30 1 0 27 28 1 0 28 29 2 0 30 31 2 0 30 35 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 M CHG 2 22 1 23 -1 M END > (742) L220418 > (742) C27H21N5O3 > (742) 463.495635986328 > (742) > (742) 10 > (742) F > (742) 4 > (742) MyriaScreenII > (742) http://myriascreen.com/ > (742) C12=C(N(C(=C(C1c1cccnc1)C#N)N)c1ccc(cc1)[N+]([O-])=O)CC(CC2=O)c1ccccc1 > (742) 2-amino-1-(4-nitrophenyl)-5-oxo-7-phenyl-4-(3-pyridyl)-1,4,6,7,8-pentahydroqui noline-3-carbonitrile > (742) 8 > (742) 4 > (742) 1 > (742) -5.29368209838867 > (742) 3.98594307899475 > (742) 3 > (742) 2 $$$$ 12131116032D http://www.chemnavigator.com 37 42 0 0 0 0 0 0 0 0999 V2000 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2300 0.0000 C 0 0 0 0 0 0 1.2800 -1.7200 0.0000 N 0 0 0 0 0 0 2.1300 -1.2300 0.0000 C 0 0 0 0 0 0 2.1300 -0.2500 0.0000 C 0 0 0 0 0 0 1.2800 0.2500 0.0000 C 0 0 0 0 0 0 1.2800 1.2300 0.0000 C 0 0 0 0 0 0 0.4300 1.7200 0.0000 C 0 0 0 0 0 0 0.4300 2.7000 0.0000 C 0 0 0 0 0 0 1.2800 3.1900 0.0000 C 0 0 0 0 0 0 2.1300 2.7000 0.0000 C 0 0 0 0 0 0 2.1300 1.7200 0.0000 C 0 0 0 0 0 0 2.9800 3.1900 0.0000 O 0 0 0 0 0 0 2.9800 4.1800 0.0000 C 0 0 0 0 0 0 2.1300 4.6700 0.0000 O 0 0 0 0 0 0 2.9800 0.2500 0.0000 C 0 0 0 0 0 0 3.8300 -0.2500 0.0000 N 0 0 0 0 0 0 2.9800 -1.7200 0.0000 N 0 0 0 0 0 0 1.2800 -2.7000 0.0000 C 0 0 0 0 0 0 0.4300 -3.1900 0.0000 C 0 0 0 0 0 0 0.4300 -4.1800 0.0000 C 0 0 0 0 0 0 1.2800 -4.6700 0.0000 C 0 0 0 0 0 0 2.1300 -4.1800 0.0000 C 0 0 0 0 0 0 2.1300 -3.1900 0.0000 C 0 0 0 0 0 0 -0.4300 -2.7000 0.0000 C 0 0 0 0 0 0 -1.2800 -3.1900 0.0000 N 0 0 0 0 0 0 -0.4300 -1.7200 0.0000 C 0 0 0 0 0 0 -1.2800 -1.2300 0.0000 C 0 0 0 0 0 0 -1.2800 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2300 0.0000 O 0 0 0 0 0 0 -2.1300 -1.7200 0.0000 C 0 0 0 0 0 0 -2.9800 -1.2300 0.0000 C 0 0 0 0 0 0 -3.8300 -1.7200 0.0000 C 0 0 0 0 0 0 -3.8300 -2.7000 0.0000 C 0 0 0 0 0 0 -2.9800 -3.1900 0.0000 C 0 0 0 0 0 0 -2.1300 -2.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 30 1 0 2 3 1 0 2 27 1 0 3 4 1 0 3 19 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 16 17 3 0 19 20 2 0 19 24 1 0 20 21 1 0 20 25 1 0 21 22 2 0 22 23 1 0 23 24 2 0 25 26 3 0 27 28 1 0 28 29 1 0 28 32 1 0 29 30 1 0 30 31 2 0 32 33 2 0 32 37 1 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 M END > (743) L220477 > (743) C30H22N4O3 > (743) 486.529846191406 > (743) > (743) 10 > (743) G > (743) 4 > (743) MyriaScreenII > (743) http://myriascreen.com/ > (743) C12=C(N(C(=C(C1c1ccc3c(c1)OCO3)C#N)N)c1c(cccc1)C#N)CC(CC2=O)c1ccccc1 > (743) 4-(2H-benzo[d]1,3-dioxolen-5-yl)-2-amino-1-(2-cyanophenyl)-5-oxo-7-phenyl-1,4, 6,7,8-pentahydroquinoline-3-carbonitrile > (743) 7 > (743) 4 > (743) 1 > (743) -5.6083869934082 > (743) 4.65632629394531 > (743) 3 > (743) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -0.4200 0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 0.4200 -0.9800 0.0000 N 0 0 0 0 0 0 1.2700 -0.4900 0.0000 C 0 0 0 0 0 0 1.2700 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 0.9800 0.0000 C 0 0 0 0 0 0 0.4200 1.9500 0.0000 C 0 0 0 0 0 0 1.2700 2.4400 0.0000 S 0 0 0 0 0 0 1.2700 3.4200 0.0000 C 0 0 0 0 0 0 0.4200 3.9000 0.0000 C 0 0 0 0 0 0 -0.4200 2.4400 0.0000 C 0 0 0 0 0 0 2.1100 0.9800 0.0000 C 0 0 0 0 0 0 2.9600 0.4900 0.0000 N 0 0 0 0 0 0 2.1100 -0.9800 0.0000 N 0 0 0 0 0 0 0.4200 -1.9500 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4400 0.0000 C 0 0 0 0 0 0 -0.4200 -3.4200 0.0000 C 0 0 0 0 0 0 0.4200 -3.9000 0.0000 C 0 0 0 0 0 0 1.2700 -3.4200 0.0000 N 0 0 0 0 0 0 1.2700 -2.4400 0.0000 C 0 0 0 0 0 0 -1.2700 -0.9800 0.0000 C 0 0 0 0 0 0 -2.1100 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1100 0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 0.9800 0.0000 C 0 0 0 0 0 0 -1.2700 1.9500 0.0000 O 0 0 0 0 0 0 -2.9600 -0.9800 0.0000 C 0 0 0 0 0 0 -2.9600 0.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 15 1 0 4 5 2 0 4 14 1 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 3 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 1 0 22 23 1 0 22 26 1 0 22 27 1 0 23 24 1 0 24 25 2 0 M END > (744) L221775 > (744) C21H20N4OS > (744) 376.482147216797 > (744) > (744) 10 > (744) H > (744) 4 > (744) MyriaScreenII > (744) http://myriascreen.com/ > (744) C12=C(N(C(=C(C1c1sccc1)C#N)N)c1cccnc1)CC(CC2=O)(C)C > (744) 2-amino-7,7-dimethyl-5-oxo-1-(3-pyridyl)-4-(2-thienyl)-1,4,6,7,8-pentahydroqui noline-3-carbonitrile > (744) 5 > (744) 4 > (744) 1 > (744) -4.58002185821533 > (744) 2.90917658805847 > (744) 1 > (744) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 N 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 2.7500 0.0000 C 0 0 0 0 0 0 0.4300 3.2500 0.0000 C 0 0 0 0 0 0 1.3000 2.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 3.2500 0.0000 O 0 0 0 0 0 0 3.0300 2.7500 0.0000 C 0 0 0 0 0 0 0.4300 4.2500 0.0000 O 0 0 0 0 0 0 1.3000 4.7500 0.0000 C 0 0 0 0 0 0 2.1600 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 N 0 0 0 0 0 0 2.1600 -1.7500 0.0000 N 0 0 0 0 0 0 0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -3.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -4.2500 0.0000 C 0 0 0 0 0 0 0.4300 -4.7500 0.0000 C 0 0 0 0 0 0 1.3000 -4.2500 0.0000 N 0 0 0 0 0 0 1.3000 -3.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 O 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 29 1 0 2 3 1 0 2 26 1 0 3 4 1 0 3 20 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 16 1 0 17 18 3 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 26 27 1 0 27 28 1 0 27 31 1 0 27 32 1 0 28 29 1 0 29 30 2 0 M END > (745) L221805 > (745) C25H26N4O3 > (745) 430.506591796875 > (745) > (745) 10 > (745) A > (745) 5 > (745) MyriaScreenII > (745) http://myriascreen.com/ > (745) C12=C(N(C(=C(C1c1ccc(c(c1)OC)OC)C#N)N)c1cccnc1)CC(CC2=O)(C)C > (745) 2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(3-pyridyl)-1,4,6,7,8-pen tahydroquinoline-3-carbonitrile > (745) 7 > (745) 4 > (745) 3 > (745) -4.80314254760742 > (745) 2.80080819129944 > (745) 3 > (745) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 N 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 3.7500 0.0000 C 0 0 0 0 0 0 0.4300 4.2500 0.0000 C 0 0 0 0 0 0 1.3000 3.7500 0.0000 C 0 0 0 0 0 0 1.3000 2.7500 0.0000 C 0 0 0 0 0 0 0.4300 5.2500 0.0000 Cl 0 0 0 0 0 0 2.1600 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.7500 0.0000 N 0 0 0 0 0 0 2.1600 -0.7500 0.0000 N 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -3.2500 0.0000 C 0 0 0 0 0 0 0.4300 -3.7500 0.0000 C 0 0 0 0 0 0 1.3000 -3.2500 0.0000 C 0 0 0 0 0 0 1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 0.4300 -4.7500 0.0000 S 0 0 0 0 0 0 -0.4300 -5.2500 0.0000 N 0 0 0 0 0 0 1.3000 -5.2500 0.0000 O 0 0 0 0 0 0 -0.4300 -4.2500 0.0000 O 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.2500 0.0000 O 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 30 1 0 2 3 1 0 2 27 1 0 3 4 1 0 3 17 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 3 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 23 25 2 0 23 26 2 0 27 28 1 0 28 29 1 0 28 32 1 0 28 33 1 0 29 30 1 0 30 31 2 0 M END > (746) L221813 > (746) C24H23ClN4O3S > (746) 482.990478515625 > (746) > (746) 10 > (746) B > (746) 5 > (746) MyriaScreenII > (746) http://myriascreen.com/ > (746) C12=C(N(C(=C(C1c1ccc(cc1)Cl)C#N)N)c1ccc(cc1)S(N)(=O)=O)CC(CC2=O)(C)C > (746) 4-[2-amino-4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,7,8-pentahydroq uinolyl]benzenesulfonamide > (746) 7 > (746) 4 > (746) 0 > (746) -5.15396070480347 > (746) 4.00154781341553 > (746) 3 > (746) 4 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 N 0 0 0 0 0 0 1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 3.2500 0.0000 C 0 0 0 0 0 0 0.4300 3.7500 0.0000 C 0 0 0 0 0 0 1.3000 3.2500 0.0000 C 0 0 0 0 0 0 1.3000 2.2500 0.0000 C 0 0 0 0 0 0 0.4300 4.7500 0.0000 O 0 0 0 0 0 0 1.3000 5.2500 0.0000 C 0 0 0 0 0 0 2.1700 4.7500 0.0000 C 0 0 0 0 0 0 3.0300 5.2500 0.0000 C 0 0 0 0 0 0 2.1600 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 N 0 0 0 0 0 0 2.1600 -1.2500 0.0000 N 0 0 0 0 0 0 0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -3.7500 0.0000 C 0 0 0 0 0 0 0.4300 -4.2500 0.0000 C 0 0 0 0 0 0 1.3000 -3.7500 0.0000 C 0 0 0 0 0 0 1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 0.4300 -5.2500 0.0000 Br 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 O 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 30 1 0 2 3 1 0 2 27 1 0 3 4 1 0 3 20 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 14 15 1 0 15 16 2 0 17 18 3 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 27 28 1 0 28 29 1 0 28 32 1 0 28 33 1 0 29 30 1 0 30 31 2 0 M END > (747) L222194 > (747) C27H26BrN3O2 > (747) 504.426452636719 > (747) > (747) 10 > (747) C > (747) 5 > (747) MyriaScreenII > (747) http://myriascreen.com/ > (747) C12=C(N(C(=C(C1c1ccc(cc1)OCC=C)C#N)N)c1ccc(cc1)Br)CC(CC2=O)(C)C > (747) 2-amino-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-4-(4-prop-2-enyloxyphenyl)-1,4,6, 7,8-pentahydroquinoline-3-carbonitrile > (747) 5 > (747) 2 > (747) 2 > (747) -6.1502628326416 > (747) 6.73642635345459 > (747) 2 > (747) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 N 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 3.7500 0.0000 C 0 0 0 0 0 0 0.4300 4.2500 0.0000 C 0 0 0 0 0 0 1.3000 3.7500 0.0000 C 0 0 0 0 0 0 1.3000 2.7500 0.0000 C 0 0 0 0 0 0 0.4300 5.2500 0.0000 C 0 0 0 0 0 0 2.1600 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.7500 0.0000 N 0 0 0 0 0 0 2.1600 -0.7500 0.0000 N 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -3.2500 0.0000 C 0 0 0 0 0 0 0.4300 -3.7500 0.0000 C 0 0 0 0 0 0 1.3000 -3.2500 0.0000 C 0 0 0 0 0 0 1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 0.4300 -4.7500 0.0000 S 0 0 0 0 0 0 -0.4300 -5.2500 0.0000 N 0 0 0 0 0 0 1.3000 -5.2500 0.0000 O 0 0 0 0 0 0 -0.4300 -4.2500 0.0000 O 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.2500 0.0000 O 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 30 1 0 2 3 1 0 2 27 1 0 3 4 1 0 3 17 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 14 15 3 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 23 25 2 0 23 26 2 0 27 28 1 0 28 29 1 0 28 32 1 0 28 33 1 0 29 30 1 0 30 31 2 0 M END > (748) L222216 > (748) C25H26N4O3S > (748) 462.572601318359 > (748) > (748) 10 > (748) D > (748) 5 > (748) MyriaScreenII > (748) http://myriascreen.com/ > (748) C12=C(N(C(=C(C1c1ccc(cc1)C)C#N)N)c1ccc(cc1)S(N)(=O)=O)CC(CC2=O)(C)C > (748) 4-[2-amino-3-cyano-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,7,8-pentahydroq uinolyl]benzenesulfonamide > (748) 7 > (748) 4 > (748) 0 > (748) -5.11091232299805 > (748) 3.85104537010193 > (748) 3 > (748) 4 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -0.8300 1.3000 0.0000 C 0 0 0 0 0 0 -0.8300 0.3500 0.0000 C 0 0 0 0 0 0 0.0000 -0.1300 0.0000 N 0 0 0 0 0 0 0.8300 0.3500 0.0000 C 0 0 0 0 0 0 0.8300 1.3000 0.0000 C 0 0 0 0 0 0 0.0000 1.7800 0.0000 C 0 0 0 0 0 0 0.0000 2.7500 0.0000 C 0 0 0 0 0 0 0.8300 3.2300 0.0000 C 0 0 0 0 0 0 0.8300 4.1900 0.0000 S 0 0 0 0 0 0 0.0000 4.6700 0.0000 C 0 0 0 0 0 0 -0.8300 4.1900 0.0000 C 0 0 0 0 0 0 1.6600 1.7800 0.0000 C 0 0 0 0 0 0 2.4900 1.3000 0.0000 N 0 0 0 0 0 0 1.6600 -0.1300 0.0000 N 0 0 0 0 0 0 0.0000 -1.0900 0.0000 C 0 0 0 0 0 0 -0.8300 -1.5700 0.0000 S 0 0 0 0 0 0 -0.8300 -2.5300 0.0000 C 0 0 0 0 0 0 0.0000 -3.0100 0.0000 C 0 0 0 0 0 0 0.8300 -1.5700 0.0000 C 0 0 0 0 0 0 1.6600 -1.0900 0.0000 C 0 0 0 0 0 0 2.4900 -1.5700 0.0000 N 0 0 0 0 0 0 0.1400 -3.9600 0.0000 C 0 0 0 0 0 0 -0.5200 -4.6700 0.0000 C 0 0 0 0 0 0 -1.4800 -4.5900 0.0000 C 0 0 0 0 0 0 -2.0100 -3.7900 0.0000 C 0 0 0 0 0 0 -1.7300 -2.8800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.1300 0.0000 C 0 0 0 0 0 0 -2.4900 0.3500 0.0000 C 0 0 0 0 0 0 -2.4900 1.3000 0.0000 C 0 0 0 0 0 0 -1.6600 1.7800 0.0000 C 0 0 0 0 0 0 -1.6600 2.7400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 30 1 0 2 3 1 0 2 27 1 0 3 4 1 0 3 15 1 0 4 5 2 0 4 14 1 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 10 11 2 0 12 13 3 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 17 26 1 0 18 19 1 0 18 22 1 0 19 20 1 0 20 21 3 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 M END > (749) L223166 > (749) C24H22N4OS2 > (749) 446.597045898438 > (749) > (749) 10 > (749) E > (749) 5 > (749) MyriaScreenII > (749) http://myriascreen.com/ > (749) C12=C(N(C(=C(C1c1cscc1)C#N)N)c1sc3c(CCCCC3)c1C#N)CCCC2=O > (749) 2-(2-amino-3-cyano-5-oxo-4-(3-thienyl)-1,4,6,7,8-pentahydroquinolyl)-4,5,6,7,8 -pentahydrocyclohepta[1,2-b]thiophene-3-carbonitrile > (749) 5 > (749) 4 > (749) 1 > (749) -5.50423955917358 > (749) 5.05839586257935 > (749) 1 > (749) 2 $$$$ 12131116032D http://www.chemnavigator.com 35 40 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.5900 0.0000 C 0 0 0 0 0 0 -0.8400 -0.3800 0.0000 C 0 0 0 0 0 0 0.0000 -0.8600 0.0000 N 0 0 0 0 0 0 0.8300 -0.3800 0.0000 C 0 0 0 0 0 0 0.8300 0.5900 0.0000 C 0 0 0 0 0 0 0.0000 1.0700 0.0000 C 0 0 0 0 0 0 0.0000 2.0400 0.0000 C 0 0 0 0 0 0 0.8300 2.5200 0.0000 C 0 0 0 0 0 0 0.8300 3.4800 0.0000 C 0 0 0 0 0 0 0.0000 3.9600 0.0000 C 0 0 0 0 0 0 -0.8400 3.4800 0.0000 C 0 0 0 0 0 0 -0.8400 2.5200 0.0000 C 0 0 0 0 0 0 0.8300 5.4100 0.0000 O 0 0 0 0 0 0 1.6700 4.9300 0.0000 C 0 0 0 0 0 0 1.6700 3.9700 0.0000 O 0 0 0 0 0 0 1.6700 1.0700 0.0000 C 0 0 0 0 0 0 2.5100 0.5900 0.0000 N 0 0 0 0 0 0 1.6700 -0.8600 0.0000 N 0 0 0 0 0 0 0.0000 -1.8200 0.0000 C 0 0 0 0 0 0 -0.8400 -2.3100 0.0000 S 0 0 0 0 0 0 -0.8300 -3.2700 0.0000 C 0 0 0 0 0 0 0.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0.8300 -2.3100 0.0000 C 0 0 0 0 0 0 1.6700 -1.8200 0.0000 C 0 0 0 0 0 0 2.5100 -2.3100 0.0000 N 0 0 0 0 0 0 0.1400 -4.7100 0.0000 C 0 0 0 0 0 0 -0.5200 -5.4100 0.0000 C 0 0 0 0 0 0 -1.4800 -5.3400 0.0000 C 0 0 0 0 0 0 -2.0200 -4.5400 0.0000 C 0 0 0 0 0 0 -1.7300 -3.6100 0.0000 C 0 0 0 0 0 0 -1.6700 -0.8600 0.0000 C 0 0 0 0 0 0 -2.5100 -0.3800 0.0000 C 0 0 0 0 0 0 -2.5100 0.5900 0.0000 C 0 0 0 0 0 0 -1.6700 1.0700 0.0000 C 0 0 0 0 0 0 -1.6700 2.0300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 34 1 0 2 3 1 0 2 31 1 0 3 4 1 0 3 19 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 14 15 1 0 16 17 3 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 21 30 1 0 22 23 1 0 22 26 1 0 23 24 1 0 24 25 3 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 M END > (750) L223190 > (750) C27H24N4O3S > (750) 484.578704833984 > (750) > (750) 10 > (750) F > (750) 5 > (750) MyriaScreenII > (750) http://myriascreen.com/ > (750) C12=C(N(C(=C(C1c1cc3c(cc1)OCO3)C#N)N)c1sc3c(CCCCC3)c1C#N)CCCC2=O > (750) 2-(4-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-amino-3-cyano-5-oxo-1,4,6,7,8-pentah ydroquinolyl)-4,5,6,7,8-pentahydrocyclohepta[1,2-b]thiophene-3-carbonitrile > (750) 7 > (750) 4 > (750) 1 > (750) -5.48167610168457 > (750) 4.520103931427 > (750) 3 > (750) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -0.8500 0.8400 0.0000 C 0 0 0 0 0 0 -0.8500 -0.1400 0.0000 C 0 0 0 0 0 0 0.0000 -0.6300 0.0000 N 0 0 0 0 0 0 0.8500 -0.1400 0.0000 C 0 0 0 0 0 0 0.8500 0.8400 0.0000 C 0 0 0 0 0 0 0.0000 1.3300 0.0000 C 0 0 0 0 0 0 0.0000 2.3100 0.0000 C 0 0 0 0 0 0 0.8500 2.8000 0.0000 C 0 0 0 0 0 0 0.8500 3.7900 0.0000 C 0 0 0 0 0 0 0.0000 4.2800 0.0000 C 0 0 0 0 0 0 -0.8500 3.7900 0.0000 C 0 0 0 0 0 0 -0.8500 2.8000 0.0000 C 0 0 0 0 0 0 0.0000 5.2600 0.0000 F 0 0 0 0 0 0 1.7000 1.3300 0.0000 C 0 0 0 0 0 0 2.5500 0.8400 0.0000 N 0 0 0 0 0 0 1.7000 -0.6300 0.0000 N 0 0 0 0 0 0 0.0000 -1.6100 0.0000 C 0 0 0 0 0 0 -0.8500 -2.1000 0.0000 S 0 0 0 0 0 0 -0.8500 -3.0800 0.0000 C 0 0 0 0 0 0 0.0000 -3.5700 0.0000 C 0 0 0 0 0 0 0.8500 -2.1000 0.0000 C 0 0 0 0 0 0 1.7000 -1.6100 0.0000 C 0 0 0 0 0 0 2.5500 -2.1000 0.0000 N 0 0 0 0 0 0 0.1400 -4.5400 0.0000 C 0 0 0 0 0 0 -0.5300 -5.2600 0.0000 C 0 0 0 0 0 0 -1.5100 -5.1800 0.0000 C 0 0 0 0 0 0 -2.0600 -4.3700 0.0000 C 0 0 0 0 0 0 -1.7600 -3.4300 0.0000 C 0 0 0 0 0 0 -1.7000 -0.6300 0.0000 C 0 0 0 0 0 0 -2.5500 -0.1400 0.0000 C 0 0 0 0 0 0 -2.5500 0.8400 0.0000 C 0 0 0 0 0 0 -1.7000 1.3300 0.0000 C 0 0 0 0 0 0 -1.7000 2.3100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 32 1 0 2 3 1 0 2 29 1 0 3 4 1 0 3 17 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 3 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 19 28 1 0 20 21 1 0 20 24 1 0 21 22 1 0 22 23 3 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 M END > (751) L223212 > (751) C26H23FN4OS > (751) 458.559387207031 > (751) > (751) 10 > (751) G > (751) 5 > (751) MyriaScreenII > (751) http://myriascreen.com/ > (751) C12=C(N(C(=C(C1c1ccc(cc1)F)C#N)N)c1sc3c(CCCCC3)c1C#N)CCCC2=O > (751) 2-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-1,4,6,7,8-pentahydroquinolyl]-4,5, 6,7,8-pentahydrocyclohepta[1,2-b]thiophene-3-carbonitrile > (751) 5 > (751) 4 > (751) 0 > (751) -5.64958810806274 > (751) 5.38307476043701 > (751) 1 > (751) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -0.8300 1.3100 0.0000 C 0 0 0 0 0 0 -0.8300 0.3500 0.0000 C 0 0 0 0 0 0 0.0000 -0.1300 0.0000 N 0 0 0 0 0 0 0.8300 0.3500 0.0000 C 0 0 0 0 0 0 0.8300 1.3100 0.0000 C 0 0 0 0 0 0 0.0000 1.7900 0.0000 C 0 0 0 0 0 0 0.0000 2.7500 0.0000 C 0 0 0 0 0 0 -0.8300 3.2300 0.0000 C 0 0 0 0 0 0 0.0000 4.6700 0.0000 C 0 0 0 0 0 0 0.8300 4.1900 0.0000 C 0 0 0 0 0 0 0.8300 3.2300 0.0000 S 0 0 0 0 0 0 -1.7900 3.2300 0.0000 C 0 0 0 0 0 0 1.6600 1.7900 0.0000 C 0 0 0 0 0 0 2.5000 1.3100 0.0000 N 0 0 0 0 0 0 1.6600 -0.1300 0.0000 N 0 0 0 0 0 0 0.0000 -1.1000 0.0000 C 0 0 0 0 0 0 -0.8300 -1.5800 0.0000 S 0 0 0 0 0 0 -0.8300 -2.5300 0.0000 C 0 0 0 0 0 0 0.0000 -3.0200 0.0000 C 0 0 0 0 0 0 0.8300 -1.5800 0.0000 C 0 0 0 0 0 0 1.6600 -2.0600 0.0000 C 0 0 0 0 0 0 2.5000 -1.5800 0.0000 N 0 0 0 0 0 0 0.1400 -3.9700 0.0000 C 0 0 0 0 0 0 -0.5200 -4.6700 0.0000 C 0 0 0 0 0 0 -1.4800 -4.5900 0.0000 C 0 0 0 0 0 0 -2.0200 -3.8000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.8800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.1300 0.0000 C 0 0 0 0 0 0 -2.5000 0.3500 0.0000 C 0 0 0 0 0 0 -2.5000 1.3100 0.0000 C 0 0 0 0 0 0 -1.6600 1.7900 0.0000 C 0 0 0 0 0 0 -1.6600 2.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 31 1 0 2 3 1 0 2 28 1 0 3 4 1 0 3 16 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 8 12 1 0 9 10 2 0 10 11 1 0 13 14 3 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 18 27 1 0 19 20 1 0 19 23 1 0 20 21 1 0 21 22 3 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 M END > (752) L223360 > (752) C25H24N4OS2 > (752) 460.623931884766 > (752) > (752) 10 > (752) H > (752) 5 > (752) MyriaScreenII > (752) http://myriascreen.com/ > (752) C12=C(N(C(=C(C1c1c(ccs1)C)C#N)N)c1sc3c(c1C#N)CCCCC3)CCCC2=O > (752) 2-[2-amino-3-cyano-4-(3-methyl(2-thienyl))-5-oxo-1,4,6,7,8-pentahydroquinolyl] -4,5,6,7,8-pentahydrocyclohepta[1,2-b]thiophene-3-carbonitrile > (752) 5 > (752) 4 > (752) 1 > (752) -5.73780679702759 > (752) 5.56750535964966 > (752) 1 > (752) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -1.2800 -0.4700 0.0000 C 0 0 0 0 0 0 -1.6300 -1.4100 0.0000 C 0 0 0 0 0 0 -0.9800 -2.1700 0.0000 N 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.3400 -1.0600 0.0000 N 0 0 0 0 0 0 -0.3000 -0.2900 0.0000 N 0 0 0 0 0 0 0.6400 -2.7700 0.0000 S 0 0 0 0 0 0 1.6300 -2.5900 0.0000 C 0 0 0 0 0 0 2.4900 -3.0900 0.0000 C 0 0 0 0 0 0 3.3600 -2.5900 0.0000 C 0 0 0 0 0 0 4.2300 -3.0900 0.0000 O 0 0 0 0 0 0 4.2300 -4.0900 0.0000 C 0 0 0 0 0 0 3.3600 -4.5900 0.0000 C 0 0 0 0 0 0 2.4900 -4.0900 0.0000 O 0 0 0 0 0 0 3.3600 -5.5900 0.0000 C 0 0 0 0 0 0 4.2300 -6.0900 0.0000 C 0 0 0 0 0 0 5.0900 -5.5900 0.0000 C 0 0 0 0 0 0 5.0900 -4.5900 0.0000 C 0 0 0 0 0 0 -2.6100 -1.5800 0.0000 C 0 0 0 0 0 0 -3.2500 -0.8100 0.0000 C 0 0 0 0 0 0 -4.2400 -0.9900 0.0000 C 0 0 0 0 0 0 -4.5800 -1.9300 0.0000 C 0 0 0 0 0 0 -3.9400 -2.6900 0.0000 C 0 0 0 0 0 0 -2.9500 -2.5200 0.0000 C 0 0 0 0 0 0 -1.9300 0.3000 0.0000 C 0 0 0 0 0 0 -2.9100 0.1300 0.0000 C 0 0 0 0 0 0 -3.5500 0.8900 0.0000 C 0 0 0 0 0 0 -3.2100 1.8300 0.0000 C 0 0 0 0 0 0 -2.2300 2.0100 0.0000 C 0 0 0 0 0 0 -1.5800 1.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (753) L223514 > (753) C24H19N3O2S > (753) 413.499877929688 > (753) > (753) 10 > (753) A > (753) 6 > (753) MyriaScreenII > (753) http://myriascreen.com/ > (753) c1(c(nc(nn1)SCC1COc2c(O1)cccc2)c1ccccc1)c1ccccc1 > (753) 3-(2H,3H-benzo[e]1,4-dioxin-2-ylmethylthio)-5,6-diphenyl-1,2,4-triazine > (753) 5 > (753) 4 > (753) 3 > (753) -5.5569748878479 > (753) 5.37482166290283 > (753) 2 > (753) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -4.4900 -1.1300 0.0000 C 0 0 0 0 0 0 -4.1500 -2.0700 0.0000 C 0 0 0 0 0 0 -3.1600 -2.2500 0.0000 N 0 0 0 0 0 0 -2.5200 -1.4800 0.0000 C 0 0 0 0 0 0 -2.8600 -0.5400 0.0000 N 0 0 0 0 0 0 -3.8500 -0.3700 0.0000 N 0 0 0 0 0 0 -1.5400 -1.6500 0.0000 S 0 0 0 0 0 0 -0.8900 -0.8900 0.0000 C 0 0 0 0 0 0 -0.8900 0.1100 0.0000 C 0 0 0 0 0 0 -1.7600 0.6100 0.0000 C 0 0 0 0 0 0 -1.7600 1.6100 0.0000 C 0 0 0 0 0 0 -0.8900 2.1100 0.0000 C 0 0 0 0 0 0 -0.0300 1.6100 0.0000 C 0 0 0 0 0 0 -0.0300 0.6100 0.0000 C 0 0 0 0 0 0 -0.8900 3.1100 0.0000 Br 0 0 0 0 0 0 -4.7900 -2.8400 0.0000 C 0 0 0 0 0 0 -5.7800 -2.6700 0.0000 C 0 0 0 0 0 0 -6.4200 -3.4300 0.0000 C 0 0 0 0 0 0 -6.0700 -4.3700 0.0000 C 0 0 0 0 0 0 -5.0900 -4.5400 0.0000 C 0 0 0 0 0 0 -4.4500 -3.7800 0.0000 C 0 0 0 0 0 0 -5.4800 -0.9600 0.0000 C 0 0 0 0 0 0 -6.1200 -1.7300 0.0000 C 0 0 0 0 0 0 -7.1000 -1.5500 0.0000 C 0 0 0 0 0 0 -7.4500 -0.6100 0.0000 C 0 0 0 0 0 0 -6.8000 0.1500 0.0000 C 0 0 0 0 0 0 -5.8200 -0.0200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (754) L223565 > (754) C22H16BrN3S > (754) 434.359252929688 > (754) > (754) 10 > (754) B > (754) 6 > (754) MyriaScreenII > (754) http://myriascreen.com/ > (754) c1(c(nc(nn1)SCc1ccc(cc1)Br)c1ccccc1)c1ccccc1 > (754) 3-[(4-bromophenyl)methylthio]-5,6-diphenyl-1,2,4-triazine > (754) 3 > (754) 3 > (754) 2 > (754) -5.75389099121094 > (754) 6.27932834625244 > (754) 0 > (754) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.0100 -0.4700 0.0000 C 0 0 0 0 0 0 -0.3300 -1.4100 0.0000 C 0 0 0 0 0 0 0.3100 -2.1700 0.0000 N 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 1.6400 -1.0600 0.0000 N 0 0 0 0 0 0 1.0000 -0.2900 0.0000 N 0 0 0 0 0 0 1.9400 -2.7600 0.0000 S 0 0 0 0 0 0 2.9300 -2.5900 0.0000 C 0 0 0 0 0 0 3.7900 -3.0900 0.0000 C 0 0 0 0 0 0 4.6600 -2.5900 0.0000 N 0 0 0 0 0 0 -1.3100 -1.5800 0.0000 C 0 0 0 0 0 0 -1.9500 -0.8100 0.0000 C 0 0 0 0 0 0 -2.9400 -0.9800 0.0000 C 0 0 0 0 0 0 -3.2800 -1.9200 0.0000 C 0 0 0 0 0 0 -2.6400 -2.6900 0.0000 C 0 0 0 0 0 0 -1.6600 -2.5200 0.0000 C 0 0 0 0 0 0 -0.6300 0.3000 0.0000 C 0 0 0 0 0 0 -1.6100 0.1300 0.0000 C 0 0 0 0 0 0 -2.2500 0.8900 0.0000 C 0 0 0 0 0 0 -1.9100 1.8300 0.0000 C 0 0 0 0 0 0 -0.9300 2.0100 0.0000 C 0 0 0 0 0 0 -0.2800 1.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 3 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (755) L223581 > (755) C17H12N4S > (755) 304.375244140625 > (755) > (755) 10 > (755) C > (755) 6 > (755) MyriaScreenII > (755) http://myriascreen.com/ > (755) c1(c(nc(nn1)SCC#N)c1ccccc1)c1ccccc1 > (755) 2-(5,6-diphenyl-1,2,4-triazin-3-ylthio)ethanenitrile > (755) 4 > (755) 4 > (755) 2 > (755) -4.276123046875 > (755) 2.80616235733032 > (755) 0 > (755) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -4.2300 -0.4900 0.0000 N 0 0 0 0 0 0 -3.3800 -0.9800 0.0000 C 0 0 0 0 0 0 -2.5400 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 -0.9800 0.0000 S 0 0 0 0 0 0 -0.8500 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.9800 0.0000 S 0 0 0 0 0 0 0.8500 -0.4900 0.0000 N 0 0 0 0 0 0 0.8500 0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 0.4900 0.0000 N 0 0 0 0 0 0 1.6900 0.9800 0.0000 S 0 0 0 0 0 0 2.5400 0.4900 0.0000 C 0 0 0 0 0 0 3.3800 0.9800 0.0000 C 0 0 0 0 0 0 4.2300 0.4900 0.0000 N 0 0 0 0 0 0 5.0800 0.9800 0.0000 C 0 0 0 0 0 0 5.9200 0.4900 0.0000 C 0 0 0 0 0 0 6.7700 0.9800 0.0000 C 0 0 0 0 0 0 6.7700 1.9500 0.0000 C 0 0 0 0 0 0 5.9200 2.4400 0.0000 C 0 0 0 0 0 0 5.0800 1.9500 0.0000 C 0 0 0 0 0 0 7.6100 2.4400 0.0000 F 0 0 0 0 0 0 3.3800 1.9500 0.0000 O 0 0 0 0 0 0 -3.3800 -1.9500 0.0000 O 0 0 0 0 0 0 -5.0800 -0.9800 0.0000 C 0 0 0 0 0 0 -5.9200 -0.4900 0.0000 C 0 0 0 0 0 0 -6.7700 -0.9800 0.0000 C 0 0 0 0 0 0 -6.7700 -1.9500 0.0000 C 0 0 0 0 0 0 -5.9200 -2.4400 0.0000 C 0 0 0 0 0 0 -5.0800 -1.9500 0.0000 C 0 0 0 0 0 0 -7.6100 -2.4400 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 23 1 0 2 3 1 0 2 22 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 9 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 21 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 29 1 0 27 28 2 0 M END > (756) L223859 > (756) C18H14F2N4O2S3 > (756) 452.529724121094 > (756) > (756) 10 > (756) D > (756) 6 > (756) MyriaScreenII > (756) http://myriascreen.com/ > (756) N(C(CSc1snc(n1)SCC(Nc1ccc(cc1)F)=O)=O)c1ccc(cc1)F > (756) N-(4-fluorophenyl)-2-(3-{[N-(4-fluorophenyl)carbamoyl]methylthio}(1,2,4-thiadi azol-5-ylthio))acetamide > (756) 6 > (756) 4 > (756) 6 > (756) -5.15873336791992 > (756) 4.9744815826416 > (756) 2 > (756) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.5300 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 -0.9800 0.0000 S 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.9800 0.0000 S 0 0 0 0 0 0 0.8400 -0.4900 0.0000 N 0 0 0 0 0 0 0.8400 0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 C 0 0 0 0 0 0 -1.3300 1.3300 0.0000 C 0 0 0 0 0 0 -2.3100 1.3300 0.0000 N 0 0 0 0 0 0 1.6900 0.9800 0.0000 S 0 0 0 0 0 0 2.5300 0.4900 0.0000 C 0 0 0 0 0 0 3.3800 0.9800 0.0000 C 0 0 0 0 0 0 3.3800 1.9500 0.0000 O 0 0 0 0 0 0 4.2200 0.4900 0.0000 N 0 0 0 0 0 0 4.2200 -0.4900 0.0000 C 0 0 0 0 0 0 5.0700 -0.9800 0.0000 C 0 0 0 0 0 0 5.9100 -0.4900 0.0000 C 0 0 0 0 0 0 5.9100 0.4900 0.0000 C 0 0 0 0 0 0 5.0700 0.9800 0.0000 C 0 0 0 0 0 0 -3.3800 -0.9800 0.0000 C 0 0 0 0 0 0 -3.3800 -1.9500 0.0000 O 0 0 0 0 0 0 -4.2200 -0.4900 0.0000 N 0 0 0 0 0 0 -4.2200 0.4900 0.0000 C 0 0 0 0 0 0 -5.0700 0.9800 0.0000 C 0 0 0 0 0 0 -5.9100 0.4900 0.0000 C 0 0 0 0 0 0 -5.9100 -0.4900 0.0000 C 0 0 0 0 0 0 -5.0700 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 1 0 2 3 1 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 3 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 2 0 20 22 1 0 22 23 1 0 22 27 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (757) L223980 > (757) C18H24N4O2S3 > (757) 424.612335205078 > (757) > (757) 10 > (757) E > (757) 6 > (757) MyriaScreenII > (757) http://myriascreen.com/ > (757) C(Sc1snc(c1C#N)SCC(=O)N1CCCCC1)C(=O)N1CCCCC1 > (757) 3,5-bis(2-oxo-2-piperidylethylthio)isothiazole-4-carbonitrile > (757) 6 > (757) 4 > (757) 6 > (757) -5.14137172698975 > (757) 4.07176065444946 > (757) 2 > (757) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.5300 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 -0.9700 0.0000 S 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 S 0 0 0 0 0 0 0.8400 -0.4900 0.0000 N 0 0 0 0 0 0 0.8400 0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 C 0 0 0 0 0 0 -1.3300 1.3300 0.0000 C 0 0 0 0 0 0 -2.3000 1.3300 0.0000 N 0 0 0 0 0 0 1.6900 0.9700 0.0000 S 0 0 0 0 0 0 2.5300 0.4900 0.0000 C 0 0 0 0 0 0 3.3700 0.9700 0.0000 C 0 0 0 0 0 0 4.2200 0.4900 0.0000 C 0 0 0 0 0 0 5.0600 0.9700 0.0000 C 0 0 0 0 0 0 5.0600 1.9500 0.0000 C 0 0 0 0 0 0 4.2200 2.4300 0.0000 C 0 0 0 0 0 0 3.3700 1.9500 0.0000 C 0 0 0 0 0 0 5.9000 2.4300 0.0000 Cl 0 0 0 0 0 0 -3.3700 -0.9700 0.0000 C 0 0 0 0 0 0 -4.2200 -0.4900 0.0000 C 0 0 0 0 0 0 -5.0600 -0.9700 0.0000 C 0 0 0 0 0 0 -5.0600 -1.9500 0.0000 C 0 0 0 0 0 0 -4.2200 -2.4300 0.0000 C 0 0 0 0 0 0 -3.3700 -1.9500 0.0000 C 0 0 0 0 0 0 -5.9000 -2.4300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 19 1 0 2 3 1 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 3 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 M END > (758) L224162 > (758) C18H12Cl2N2S3 > (758) 423.41015625 > (758) > (758) 10 > (758) F > (758) 6 > (758) MyriaScreenII > (758) http://myriascreen.com/ > (758) C(Sc1snc(c1C#N)SCc1ccc(cc1)Cl)c1ccc(cc1)Cl > (758) 3,5-bis[(4-chlorophenyl)methylthio]isothiazole-4-carbonitrile > (758) 2 > (758) 3 > (758) 4 > (758) -6.02515411376953 > (758) 7.43877410888672 > (758) 0 > (758) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -2.4900 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 S 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 S 0 0 0 0 0 0 0.8300 -0.4800 0.0000 N 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -1.3100 1.3100 0.0000 C 0 0 0 0 0 0 -2.2700 1.3100 0.0000 N 0 0 0 0 0 0 1.6600 0.9600 0.0000 S 0 0 0 0 0 0 2.4900 0.4800 0.0000 C 0 0 0 0 0 0 3.3200 0.9600 0.0000 C 0 0 0 0 0 0 3.3200 1.9200 0.0000 O 0 0 0 0 0 0 4.1500 0.4800 0.0000 C 0 0 0 0 0 0 -3.3200 -0.9600 0.0000 C 0 0 0 0 0 0 -3.3200 -1.9200 0.0000 O 0 0 0 0 0 0 -4.1500 -0.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 2 3 1 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 3 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 15 16 2 0 15 17 1 0 M END > (759) L224189 > (759) C10H10N2O2S3 > (759) 286.399688720703 > (759) > (759) 10 > (759) G > (759) 6 > (759) MyriaScreenII > (759) http://myriascreen.com/ > (759) C(Sc1snc(c1C#N)SCC(=O)C)C(=O)C > (759) 3,5-bis(2-oxopropylthio)isothiazole-4-carbonitrile > (759) 4 > (759) 4 > (759) 6 > (759) -3.50021982192993 > (759) 1.08961987495422 > (759) 2 > (759) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 21 0 0 0 0 0 0 0 0999 V2000 -2.0900 0.9400 0.0000 C 0 0 0 0 0 0 -2.0900 0.0000 0.0000 C 0 0 0 0 0 0 -1.2800 -0.4700 0.0000 N 0 0 0 0 0 0 -0.4700 0.0000 0.0000 C 0 0 0 0 0 0 -0.4700 0.9300 0.0000 C 0 0 0 0 0 0 -1.2800 1.4000 0.0000 C 0 0 0 0 0 0 1.1500 0.9400 0.0000 C 0 0 0 0 0 0 1.1500 0.0000 0.0000 C 0 0 0 0 0 0 0.3400 -0.4700 0.0000 S 0 0 0 0 0 0 1.9600 -0.4700 0.0000 C 0 0 0 0 0 0 2.7700 0.0000 0.0000 O 0 0 0 0 0 0 1.9600 -1.4000 0.0000 C 0 0 0 0 0 0 2.4300 -2.2100 0.0000 C 0 0 0 0 0 0 1.4900 -2.2100 0.0000 C 0 0 0 0 0 0 1.9600 1.4000 0.0000 N 0 0 0 0 0 0 -2.9000 -0.4700 0.0000 C 0 0 0 0 0 0 -3.7100 0.0000 0.0000 C 0 0 0 0 0 0 -3.7100 0.9400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 18 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 15 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 14 1 0 13 14 1 0 16 17 1 0 17 18 1 0 M END > (760) L224715 > (760) C14H14N2OS > (760) 258.344055175781 > (760) > (760) 10 > (760) H > (760) 6 > (760) MyriaScreenII > (760) http://myriascreen.com/ > (760) c12c(nc3c(c1)c(c(s3)C(=O)C1CC1)N)CCC2 > (760) 3-amino(5,6,7-trihydrocyclopenta[2,1-b]thiopheno[4,5-e]pyridin-2-yl) cycloprop yl ketone > (760) 3 > (760) 4 > (760) 2 > (760) -4.11624622344971 > (760) 3.35932803153992 > (760) 1 > (760) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -0.8100 -1.3200 0.0000 C 0 0 0 0 0 0 -0.8100 -2.3100 0.0000 C 0 0 0 0 0 0 0.0700 -2.8300 0.0000 C 0 0 0 0 0 0 -1.6700 -2.8100 0.0000 N 0 0 0 0 0 0 -2.5300 -2.3100 0.0000 C 0 0 0 0 0 0 -2.5300 -1.3200 0.0000 C 0 0 0 0 0 0 -1.6700 -0.8000 0.0000 C 0 0 0 0 0 0 -1.6700 0.2000 0.0000 C 0 0 0 0 0 0 -0.8100 0.7000 0.0000 C 0 0 0 0 0 0 -0.8100 1.6800 0.0000 C 0 0 0 0 0 0 -1.6700 2.1900 0.0000 C 0 0 0 0 0 0 -2.5300 1.6800 0.0000 C 0 0 0 0 0 0 -2.5300 0.7000 0.0000 C 0 0 0 0 0 0 -1.6700 3.1900 0.0000 Cl 0 0 0 0 0 0 -3.3900 -0.8000 0.0000 C 0 0 0 0 0 0 -4.2700 -1.3200 0.0000 C 0 0 0 0 0 0 -4.2700 -2.3100 0.0000 C 0 0 0 0 0 0 -3.3900 -2.8100 0.0000 C 0 0 0 0 0 0 -5.2600 -2.4600 0.0000 C 0 0 0 0 0 0 -4.7700 -3.1900 0.0000 C 0 0 0 0 0 0 -3.3900 0.2000 0.0000 O 0 0 0 0 0 0 0.0700 -0.8000 0.0000 C 0 0 0 0 0 0 0.9300 -1.3000 0.0000 O 0 0 0 0 0 0 1.7900 -0.8000 0.0000 C 0 0 0 0 0 0 2.6700 -1.3000 0.0000 C 0 0 0 0 0 0 3.5300 -0.8000 0.0000 C 0 0 0 0 0 0 4.3900 -1.2900 0.0000 C 0 0 0 0 0 0 5.2600 -0.7800 0.0000 C 0 0 0 0 0 0 5.2600 0.2100 0.0000 C 0 0 0 0 0 0 4.3700 0.7100 0.0000 C 0 0 0 0 0 0 3.5300 0.2000 0.0000 C 0 0 0 0 0 0 0.0700 0.2000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 22 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 18 1 0 6 7 1 0 6 15 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 22 23 1 0 22 32 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 31 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 M END > (761) ST015106 > (761) C27H28ClNO3 > (761) 449.976959228516 > (761) > (761) 10 > (761) A > (761) 7 > (761) MyriaScreenII > (761) http://myriascreen.com/ > (761) C1(=C(NC2=C(C1c1ccc(cc1)Cl)C(CC(C)(C)C2)=O)C)C(=O)OCCc1ccccc1 > (761) 2-phenylethyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroqui noline-3-carboxylate > (761) 4 > (761) 3 > (761) 4 > (761) -6.35099077224731 > (761) 7.61661148071289 > (761) 3 > (761) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -0.9500 -1.0100 0.0000 C 0 0 0 0 0 0 -1.8000 -0.4900 0.0000 C 0 0 0 0 0 0 -1.8000 0.5100 0.0000 C 0 0 0 0 0 0 -2.6600 0.9900 0.0000 C 0 0 0 0 0 0 -2.6600 1.9900 0.0000 C 0 0 0 0 0 0 -1.7900 2.5000 0.0000 C 0 0 0 0 0 0 -0.9300 2.0000 0.0000 C 0 0 0 0 0 0 -0.9300 1.0100 0.0000 C 0 0 0 0 0 0 -3.5100 0.5000 0.0000 Cl 0 0 0 0 0 0 -2.6600 -1.0100 0.0000 N 0 0 0 0 0 0 -2.6600 -2.0100 0.0000 C 0 0 0 0 0 0 -3.5100 -2.5000 0.0000 O 0 0 0 0 0 0 -1.8000 -2.4900 0.0000 N 0 0 0 0 0 0 -0.9500 -2.0100 0.0000 C 0 0 0 0 0 0 -0.0700 -2.5000 0.0000 C 0 0 0 0 0 0 -0.0700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.0700 0.5100 0.0000 O 0 0 0 0 0 0 0.7900 -1.0100 0.0000 O 0 0 0 0 0 0 1.6600 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -0.9200 0.0000 C 0 0 0 0 0 0 2.1800 -1.8300 0.0000 Cl 0 0 0 0 0 0 3.5100 -1.3200 0.0000 Cl 0 0 0 0 0 0 3.0100 -0.0100 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 16 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 M END > (762) ST015117 > (762) C14H12Cl4N2O3 > (762) 398.071746826172 > (762) > (762) 10 > (762) B > (762) 7 > (762) MyriaScreenII > (762) http://myriascreen.com/ > (762) C=1(C(NC(NC1C)=O)c1c(Cl)cccc1)C(OCC(Cl)(Cl)Cl)=O > (762) 2,2,2-trichloroethyl 6-(2-chlorophenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidin e-5-carboxylate > (762) 5 > (762) 4 > (762) 4 > (762) -4.87649536132813 > (762) 5.14710855484009 > (762) 3 > (762) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -0.9400 -1.0100 0.0000 C 0 0 0 0 0 0 -1.7900 -0.4800 0.0000 C 0 0 0 0 0 0 -1.7900 0.5100 0.0000 C 0 0 0 0 0 0 -2.6700 1.0000 0.0000 C 0 0 0 0 0 0 -2.6700 1.9800 0.0000 C 0 0 0 0 0 0 -1.7900 2.5000 0.0000 C 0 0 0 0 0 0 -0.9200 1.9900 0.0000 C 0 0 0 0 0 0 -0.9200 1.0100 0.0000 C 0 0 0 0 0 0 -3.5200 0.5000 0.0000 F 0 0 0 0 0 0 -2.6700 -1.0100 0.0000 N 0 0 0 0 0 0 -2.6700 -2.0000 0.0000 C 0 0 0 0 0 0 -3.5100 -2.5000 0.0000 O 0 0 0 0 0 0 -1.7900 -2.4800 0.0000 N 0 0 0 0 0 0 -0.9400 -2.0000 0.0000 C 0 0 0 0 0 0 -0.0800 -2.5000 0.0000 C 0 0 0 0 0 0 -0.0600 -0.5000 0.0000 C 0 0 0 0 0 0 -0.0600 0.5100 0.0000 O 0 0 0 0 0 0 0.8000 -1.0100 0.0000 O 0 0 0 0 0 0 1.6700 -0.5000 0.0000 C 0 0 0 0 0 0 2.5900 -0.9000 0.0000 C 0 0 0 0 0 0 2.1700 -1.8300 0.0000 Cl 0 0 0 0 0 0 3.5200 -1.3200 0.0000 Cl 0 0 0 0 0 0 3.0200 0.0100 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 16 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 M END > (763) ST015122 > (763) C14H12Cl3FN2O3 > (763) 381.617462158203 > (763) > (763) 10 > (763) C > (763) 7 > (763) MyriaScreenII > (763) http://myriascreen.com/ > (763) C=1(C(NC(NC1C)=O)c1c(F)cccc1)C(OCC(Cl)(Cl)Cl)=O > (763) 2,2,2-trichloroethyl 6-(2-fluorophenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidin e-5-carboxylate > (763) 5 > (763) 4 > (763) 4 > (763) -4.64977407455444 > (763) 4.6235785484314 > (763) 3 > (763) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -2.1800 -1.0100 0.0000 C 0 0 0 0 0 0 -3.0500 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0500 0.5100 0.0000 C 0 0 0 0 0 0 -3.8900 1.0100 0.0000 C 0 0 0 0 0 0 -3.8900 2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0100 0.0000 C 0 0 0 0 0 0 -4.7700 2.4900 0.0000 Cl 0 0 0 0 0 0 -3.9000 -1.0100 0.0000 N 0 0 0 0 0 0 -3.9000 -2.0100 0.0000 C 0 0 0 0 0 0 -4.7700 -2.5000 0.0000 O 0 0 0 0 0 0 -3.0500 -2.5000 0.0000 N 0 0 0 0 0 0 -2.1800 -2.0100 0.0000 C 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4500 -1.0100 0.0000 O 0 0 0 0 0 0 0.4300 -0.5100 0.0000 C 0 0 0 0 0 0 1.3000 -1.0100 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0100 0.0000 C 0 0 0 0 0 0 3.8900 -0.5100 0.0000 C 0 0 0 0 0 0 4.7700 -1.0100 0.0000 C 0 0 0 0 0 0 -1.3000 0.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 16 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 24 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (764) ST015126 > (764) C18H23ClN2O3 > (764) 350.845001220703 > (764) > (764) 10 > (764) D > (764) 7 > (764) MyriaScreenII > (764) http://myriascreen.com/ > (764) C=1(C(NC(NC1C)=O)c1cc(Cl)ccc1)C(=O)OCCCCCC > (764) hexyl 6-(3-chlorophenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate > (764) 5 > (764) 4 > (764) 8 > (764) -5.11985921859741 > (764) 5.68205738067627 > (764) 3 > (764) 2 $$$$ 12131116032D http://www.chemnavigator.com 35 38 0 0 0 0 0 0 0 0999 V2000 -0.8500 -3.6800 0.0000 C 0 0 0 0 0 0 -1.6900 -3.1900 0.0000 C 0 0 0 0 0 0 -2.5200 -3.6800 0.0000 C 0 0 0 0 0 0 -2.5200 -4.6400 0.0000 C 0 0 0 0 0 0 -3.3300 -5.1300 0.0000 C 0 0 0 0 0 0 -4.1800 -4.6400 0.0000 C 0 0 0 0 0 0 -4.1800 -3.6800 0.0000 C 0 0 0 0 0 0 -3.3300 -3.1900 0.0000 C 0 0 0 0 0 0 -3.3300 -2.2300 0.0000 O 0 0 0 0 0 0 -1.6900 -5.1300 0.0000 N 0 0 0 0 0 0 -0.8500 -4.6400 0.0000 C 0 0 0 0 0 0 -0.0100 -5.1400 0.0000 C 0 0 0 0 0 0 -1.6700 -1.2700 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7800 0.0000 C 0 0 0 0 0 0 -0.8400 0.1700 0.0000 C 0 0 0 0 0 0 -1.6700 0.6600 0.0000 C 0 0 0 0 0 0 -2.5200 0.1700 0.0000 C 0 0 0 0 0 0 -2.5200 -0.7800 0.0000 C 0 0 0 0 0 0 -1.6900 1.6500 0.0000 O 0 0 0 0 0 0 -0.8200 2.1500 0.0000 C 0 0 0 0 0 0 -0.8200 3.1600 0.0000 C 0 0 0 0 0 0 -1.6700 3.6500 0.0000 C 0 0 0 0 0 0 -1.6900 4.6300 0.0000 C 0 0 0 0 0 0 -0.8200 5.1400 0.0000 C 0 0 0 0 0 0 0.0400 4.6500 0.0000 C 0 0 0 0 0 0 0.0400 3.6500 0.0000 C 0 0 0 0 0 0 0.0200 0.6700 0.0000 O 0 0 0 0 0 0 0.8900 0.1700 0.0000 C 0 0 0 0 0 0 -0.0100 -3.1900 0.0000 C 0 0 0 0 0 0 0.8300 -3.6800 0.0000 O 0 0 0 0 0 0 1.6600 -3.1800 0.0000 C 0 0 0 0 0 0 2.5000 -3.6600 0.0000 C 0 0 0 0 0 0 3.3500 -3.1800 0.0000 O 0 0 0 0 0 0 4.1800 -3.6600 0.0000 C 0 0 0 0 0 0 -0.0100 -2.2200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 29 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 15 27 1 0 16 17 2 0 16 19 1 0 17 18 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 27 28 1 0 29 30 1 0 29 35 2 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 M END > (765) ST015158 > (765) C28H31NO6 > (765) 477.557281494141 > (765) > (765) 10 > (765) E > (765) 7 > (765) MyriaScreenII > (765) http://myriascreen.com/ > (765) C=1(C(C=2C(=O)CCCC2NC1C)c1cc(OC)c(cc1)OCc1ccccc1)C(=O)OCCOC > (765) 2-methoxyethyl 4-[3-methoxy-4-(phenylmethoxy)phenyl]-2-methyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carboxylate > (765) 7 > (765) 4 > (765) 9 > (765) -5.74995088577271 > (765) 5.25319862365723 > (765) 6 > (765) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.3600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.2300 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2300 0.5100 0.0000 C 0 0 0 0 0 0 -2.1000 1.0000 0.0000 C 0 0 0 0 0 0 -2.1000 1.9800 0.0000 C 0 0 0 0 0 0 -1.2200 2.5000 0.0000 C 0 0 0 0 0 0 -0.3600 2.0000 0.0000 C 0 0 0 0 0 0 -0.3600 1.0000 0.0000 C 0 0 0 0 0 0 -2.9400 0.4900 0.0000 O 0 0 0 0 0 0 -3.8200 0.9900 0.0000 C 0 0 0 0 0 0 -4.6800 0.4900 0.0000 C 0 0 0 0 0 0 -2.1000 -1.0000 0.0000 N 0 0 0 0 0 0 -2.1000 -2.0000 0.0000 C 0 0 0 0 0 0 -2.9400 -2.5000 0.0000 O 0 0 0 0 0 0 -1.2300 -2.4900 0.0000 N 0 0 0 0 0 0 -0.3600 -2.0000 0.0000 C 0 0 0 0 0 0 0.5000 -2.5000 0.0000 C 0 0 0 0 0 0 0.5100 -0.4900 0.0000 C 0 0 0 0 0 0 0.5100 0.5100 0.0000 O 0 0 0 0 0 0 1.3700 -1.0200 0.0000 O 0 0 0 0 0 0 2.2400 -0.5200 0.0000 C 0 0 0 0 0 0 3.1000 -1.0400 0.0000 C 0 0 0 0 0 0 3.2000 -2.0300 0.0000 C 0 0 0 0 0 0 4.1700 -2.2500 0.0000 C 0 0 0 0 0 0 4.6800 -1.3900 0.0000 C 0 0 0 0 0 0 4.0100 -0.6300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 18 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 26 1 0 23 24 1 0 24 25 2 0 25 26 1 0 M END > (766) ST015160 > (766) C19H20N2O5 > (766) 356.378265380859 > (766) > (766) 10 > (766) F > (766) 7 > (766) MyriaScreenII > (766) http://myriascreen.com/ > (766) C=1(C(NC(NC1C)=O)c1c(OCC)cccc1)C(OCc1occc1)=O > (766) 2-furylmethyl 6-(2-ethoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-car boxylate > (766) 7 > (766) 4 > (766) 7 > (766) -4.76733541488647 > (766) 4.47585153579712 > (766) 5 > (766) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.3200 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1800 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1800 0.5100 0.0000 C 0 0 0 0 0 0 -3.0500 1.0000 0.0000 C 0 0 0 0 0 0 -3.0500 1.9800 0.0000 C 0 0 0 0 0 0 -2.1800 2.5000 0.0000 C 0 0 0 0 0 0 -1.3200 1.9900 0.0000 C 0 0 0 0 0 0 -1.3200 1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 Cl 0 0 0 0 0 0 -3.0500 -1.0000 0.0000 N 0 0 0 0 0 0 -3.0500 -2.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -2.5000 0.0000 O 0 0 0 0 0 0 -2.1800 -2.5000 0.0000 N 0 0 0 0 0 0 -1.3200 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4500 -2.5000 0.0000 C 0 0 0 0 0 0 -0.4500 -0.5000 0.0000 C 0 0 0 0 0 0 0.4100 -1.0100 0.0000 O 0 0 0 0 0 0 1.2800 -0.5200 0.0000 C 0 0 0 0 0 0 2.1500 -1.0400 0.0000 C 0 0 0 0 0 0 3.0100 -0.5500 0.0000 C 0 0 0 0 0 0 3.9000 -0.0600 0.0000 N 0 0 0 0 0 0 -0.4500 0.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 16 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 22 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 3 0 M END > (767) ST015171 > (767) C15H14ClN3O3 > (767) 319.747283935547 > (767) > (767) 10 > (767) G > (767) 7 > (767) MyriaScreenII > (767) http://myriascreen.com/ > (767) C=1(C(NC(NC1C)=O)c1c(Cl)cccc1)C(=O)OCCC#N > (767) 2-cyanoethyl 6-(2-chlorophenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carb oxylate > (767) 6 > (767) 4 > (767) 5 > (767) -3.97653269767761 > (767) 2.63497042655945 > (767) 3 > (767) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.3200 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1700 0.5200 0.0000 C 0 0 0 0 0 0 -3.0400 1.0000 0.0000 C 0 0 0 0 0 0 -3.0400 2.0100 0.0000 C 0 0 0 0 0 0 -2.1700 2.5100 0.0000 C 0 0 0 0 0 0 -1.3200 2.0200 0.0000 C 0 0 0 0 0 0 -1.3000 1.0200 0.0000 C 0 0 0 0 0 0 -3.8900 0.5100 0.0000 Cl 0 0 0 0 0 0 -3.0400 -1.0000 0.0000 N 0 0 0 0 0 0 -3.0400 -2.0100 0.0000 C 0 0 0 0 0 0 -3.8900 -2.5100 0.0000 O 0 0 0 0 0 0 -2.1700 -2.4900 0.0000 N 0 0 0 0 0 0 -1.3200 -2.0100 0.0000 C 0 0 0 0 0 0 -0.4400 -2.5100 0.0000 C 0 0 0 0 0 0 -0.4400 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 1.3000 -0.5200 0.0000 C 0 0 0 0 0 0 2.1600 -1.0300 0.0000 C 0 0 0 0 0 0 3.0400 -0.5500 0.0000 C 0 0 0 0 0 0 3.8900 -1.0600 0.0000 C 0 0 0 0 0 0 -0.4300 0.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 16 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 22 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (768) ST015196 > (768) C16H17ClN2O3 > (768) 320.775360107422 > (768) > (768) 10 > (768) H > (768) 7 > (768) MyriaScreenII > (768) http://myriascreen.com/ > (768) C=1(C(NC(NC1C)=O)c1c(Cl)cccc1)C(=O)OC\C=C\C > (768) (2E)but-2-enyl 6-(2-chlorophenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-ca rboxylate > (768) 5 > (768) 4 > (768) 5 > (768) -4.60509014129639 > (768) 4.55257272720337 > (768) 3 > (768) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -0.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8800 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8800 0.5100 0.0000 C 0 0 0 0 0 0 -1.7500 1.0000 0.0000 C 0 0 0 0 0 0 -1.7500 2.0000 0.0000 C 0 0 0 0 0 0 -0.8800 2.5000 0.0000 C 0 0 0 0 0 0 -0.0100 2.0000 0.0000 C 0 0 0 0 0 0 -0.0100 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.4900 0.0000 O 0 0 0 0 0 0 -3.4700 0.9700 0.0000 C 0 0 0 0 0 0 -3.4700 1.9800 0.0000 C 0 0 0 0 0 0 -4.3200 0.4800 0.0000 C 0 0 0 0 0 0 -1.7500 -1.0000 0.0000 N 0 0 0 0 0 0 -1.7500 -2.0100 0.0000 C 0 0 0 0 0 0 -2.6000 -2.5000 0.0000 O 0 0 0 0 0 0 -0.8800 -2.5000 0.0000 N 0 0 0 0 0 0 -0.0300 -2.0100 0.0000 C 0 0 0 0 0 0 0.8500 -2.5000 0.0000 C 0 0 0 0 0 0 0.8500 -0.5000 0.0000 C 0 0 0 0 0 0 1.7100 -1.0200 0.0000 O 0 0 0 0 0 0 2.5900 -0.5100 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 4.3200 -0.5000 0.0000 Cl 0 0 0 0 0 0 0.8500 0.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 19 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 10 11 1 0 10 12 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 24 2 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (769) ST015242 > (769) C17H21ClN2O4 > (769) 352.817504882813 > (769) > (769) 10 > (769) A > (769) 8 > (769) MyriaScreenII > (769) http://myriascreen.com/ > (769) C=1(C(NC(NC1C)=O)c1c(OC(C)C)cccc1)C(=O)OCCCl > (769) 2-chloroethyl 4-methyl-6-[2-(methylethoxy)phenyl]-2-oxo-1,3,6-trihydropyrimidi ne-5-carboxylate > (769) 6 > (769) 4 > (769) 7 > (769) -4.66062211990356 > (769) 4.3040246963501 > (769) 4 > (769) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.2300 0.4700 0.0000 C 0 0 0 0 0 0 -1.6000 1.4000 0.0000 C 0 0 0 0 0 0 -1.0700 2.2800 0.0000 C 0 0 0 0 0 0 -0.0800 2.2900 0.0000 O 0 0 0 0 0 0 -1.5800 3.1300 0.0000 N 0 0 0 0 0 0 -1.0800 4.0100 0.0000 C 0 0 0 0 0 0 -2.5800 3.1500 0.0000 C 0 0 0 0 0 0 -2.5600 1.3700 0.0000 C 0 0 0 0 0 0 -2.8500 0.4000 0.0000 N 0 0 0 0 0 0 -2.0300 -0.1600 0.0000 N 0 0 0 0 0 0 -2.0300 -1.1500 0.0000 C 0 0 0 0 0 0 -1.1500 -1.6600 0.0000 C 0 0 0 0 0 0 -1.1500 -2.6500 0.0000 C 0 0 0 0 0 0 -2.0300 -3.1600 0.0000 C 0 0 0 0 0 0 -2.9300 -2.6500 0.0000 C 0 0 0 0 0 0 -2.9100 -1.6600 0.0000 C 0 0 0 0 0 0 -0.2700 0.2400 0.0000 N 0 0 0 0 0 0 0.0100 -0.7300 0.0000 C 0 0 0 0 0 0 0.9800 -0.9500 0.0000 C 0 0 0 0 0 0 1.2600 -1.8900 0.0000 C 0 0 0 0 0 0 2.2300 -2.1500 0.0000 C 0 0 0 0 0 0 2.4600 -3.1100 0.0000 C 0 0 0 0 0 0 2.9300 -1.4100 0.0000 C 0 0 0 0 0 0 2.6200 -0.4700 0.0000 C 0 0 0 0 0 0 1.6600 -0.2400 0.0000 C 0 0 0 0 0 0 -0.2300 -0.9800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 10 1 0 1 17 1 0 2 3 1 0 2 8 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 1 0 18 19 1 0 18 26 2 0 19 20 2 0 19 25 1 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 M END > (770) ST015284 > (770) C20H20N4O2 > (770) 348.404571533203 > (770) > (770) 10 > (770) B > (770) 8 > (770) MyriaScreenII > (770) http://myriascreen.com/ > (770) c1(c(C(N(C)C)=O)cnn1c1ccccc1)NC(c1cc(C)ccc1)=O > (770) N,N-dimethyl{5-[(3-methylphenyl)carbonylamino]-1-phenylpyrazol-4-yl}carboxamid e > (770) 6 > (770) 4 > (770) 2 > (770) -4.58104228973389 > (770) 3.16781616210938 > (770) 2 > (770) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -1.2900 -1.1800 0.0000 C 0 0 0 0 0 0 -1.6500 -0.2700 0.0000 C 0 0 0 0 0 0 -1.1100 0.6000 0.0000 C 0 0 0 0 0 0 -0.1000 0.5600 0.0000 O 0 0 0 0 0 0 -1.5800 1.4800 0.0000 N 0 0 0 0 0 0 -1.0300 2.3300 0.0000 C 0 0 0 0 0 0 -1.4900 3.2000 0.0000 C 0 0 0 0 0 0 -0.9400 4.0500 0.0000 C 0 0 0 0 0 0 0.0700 4.0000 0.0000 C 0 0 0 0 0 0 0.5300 3.0800 0.0000 C 0 0 0 0 0 0 -0.0100 2.2500 0.0000 C 0 0 0 0 0 0 0.6100 4.8100 0.0000 Cl 0 0 0 0 0 0 -2.6000 -0.3100 0.0000 C 0 0 0 0 0 0 -2.8900 -1.2800 0.0000 N 0 0 0 0 0 0 -2.0900 -1.8000 0.0000 N 0 0 0 0 0 0 -2.0900 -2.8300 0.0000 C 0 0 0 0 0 0 -2.9500 -3.3100 0.0000 C 0 0 0 0 0 0 -2.9500 -4.3000 0.0000 C 0 0 0 0 0 0 -2.0900 -4.8100 0.0000 C 0 0 0 0 0 0 -1.2000 -4.3200 0.0000 C 0 0 0 0 0 0 -1.2000 -3.3100 0.0000 C 0 0 0 0 0 0 -0.3200 -1.4500 0.0000 N 0 0 0 0 0 0 0.4300 -0.8200 0.0000 C 0 0 0 0 0 0 1.3600 -1.1800 0.0000 C 0 0 0 0 0 0 2.1400 -0.5500 0.0000 C 0 0 0 0 0 0 3.0700 -0.8900 0.0000 C 0 0 0 0 0 0 3.2500 -1.8700 0.0000 C 0 0 0 0 0 0 2.4800 -2.4900 0.0000 C 0 0 0 0 0 0 1.5300 -2.1500 0.0000 C 0 0 0 0 0 0 1.9800 0.4300 0.0000 F 0 0 0 0 0 0 0.3400 -0.4700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 22 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 1 0 23 24 1 0 23 31 2 0 24 25 2 0 24 29 1 0 25 26 1 0 25 30 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (771) ST015358 > (771) C23H16ClFN4O2 > (771) 434.856903076172 > (771) > (771) 10 > (771) C > (771) 8 > (771) MyriaScreenII > (771) http://myriascreen.com/ > (771) c1(c(C(Nc2ccc(cc2)Cl)=O)cnn1c1ccccc1)NC(c1c(F)cccc1)=O > (771) N-{4-[N-(4-chlorophenyl)carbamoyl]-1-phenylpyrazol-5-yl}(2-fluorophenyl)carbox amide > (771) 6 > (771) 4 > (771) 2 > (771) -5.18104362487793 > (771) 4.66957139968872 > (771) 2 > (771) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -0.1000 1.0300 0.0000 C 0 0 0 0 0 0 0.0000 0.0500 0.0000 C 0 0 0 0 0 0 0.8800 -0.4700 0.0000 N 0 0 0 0 0 0 0.9100 -1.4700 0.0000 C 0 0 0 0 0 0 0.0800 -2.0200 0.0000 C 0 0 0 0 0 0 0.1200 -2.9900 0.0000 C 0 0 0 0 0 0 -0.6900 -3.5400 0.0000 C 0 0 0 0 0 0 -1.5800 -3.1000 0.0000 C 0 0 0 0 0 0 -1.6200 -2.1000 0.0000 C 0 0 0 0 0 0 -0.8100 -1.5800 0.0000 C 0 0 0 0 0 0 0.9900 -3.4300 0.0000 Cl 0 0 0 0 0 0 1.7500 -1.9600 0.0000 O 0 0 0 0 0 0 -0.9100 -0.3700 0.0000 S 0 0 0 0 0 0 -1.5900 0.3800 0.0000 C 0 0 0 0 0 0 -1.0700 1.2600 0.0000 C 0 0 0 0 0 0 -1.5600 2.1300 0.0000 C 0 0 0 0 0 0 -2.5600 2.1600 0.0000 C 0 0 0 0 0 0 -3.0900 1.2600 0.0000 C 0 0 0 0 0 0 -2.6000 0.3800 0.0000 C 0 0 0 0 0 0 -4.1000 1.2300 0.0000 C 0 0 0 0 0 0 0.6900 1.6800 0.0000 C 0 0 0 0 0 0 0.4900 2.6500 0.0000 O 0 0 0 0 0 0 1.6300 1.3200 0.0000 N 0 0 0 0 0 0 2.4000 1.9400 0.0000 C 0 0 0 0 0 0 3.3200 1.5500 0.0000 C 0 0 0 0 0 0 4.1000 2.1600 0.0000 C 0 0 0 0 0 0 3.9700 3.1800 0.0000 C 0 0 0 0 0 0 3.0500 3.5400 0.0000 C 0 0 0 0 0 0 2.2400 2.9200 0.0000 C 0 0 0 0 0 0 3.4300 0.5600 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 21 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 5 10 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 24 29 1 0 25 26 1 0 25 30 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (772) ST015394 > (772) C23H20Cl2N2O2S > (772) 459.395477294922 > (772) > (772) 10 > (772) D > (772) 8 > (772) MyriaScreenII > (772) http://myriascreen.com/ > (772) c1(c(sc2c1CCC(C)C2)NC(c1c(Cl)cccc1)=O)C(Nc1c(Cl)cccc1)=O > (772) N-(2-chlorophenyl){2-[(2-chlorophenyl)carbonylamino]-6-methyl(4,5,6,7-tetrahyd robenzo[b]thiophen-3-yl)}carboxamide > (772) 4 > (772) 3 > (772) 2 > (772) -5.9270224571228 > (772) 6.8911452293396 > (772) 2 > (772) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 0.0200 1.4700 0.0000 C 0 0 0 0 0 0 0.1300 0.5000 0.0000 C 0 0 0 0 0 0 1.0000 -0.0300 0.0000 N 0 0 0 0 0 0 1.0300 -1.0300 0.0000 C 0 0 0 0 0 0 0.2100 -1.5700 0.0000 C 0 0 0 0 0 0 0.2400 -2.5500 0.0000 C 0 0 0 0 0 0 -0.5700 -3.1000 0.0000 C 0 0 0 0 0 0 -1.4600 -2.6600 0.0000 C 0 0 0 0 0 0 -1.5000 -1.6600 0.0000 C 0 0 0 0 0 0 -0.6900 -1.1300 0.0000 C 0 0 0 0 0 0 1.1200 -2.9800 0.0000 Cl 0 0 0 0 0 0 1.8800 -1.5200 0.0000 O 0 0 0 0 0 0 -0.7900 0.0700 0.0000 S 0 0 0 0 0 0 -1.4700 0.8200 0.0000 C 0 0 0 0 0 0 -0.9500 1.7000 0.0000 C 0 0 0 0 0 0 -1.4400 2.5800 0.0000 C 0 0 0 0 0 0 -2.4500 2.6100 0.0000 C 0 0 0 0 0 0 -2.9700 1.7000 0.0000 C 0 0 0 0 0 0 -2.4800 0.8200 0.0000 C 0 0 0 0 0 0 -3.9800 1.6800 0.0000 C 0 0 0 0 0 0 0.8100 2.1200 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 O 0 0 0 0 0 0 0.6900 3.1100 0.0000 N 0 0 0 0 0 0 1.5100 3.7000 0.0000 C 0 0 0 0 0 0 1.5900 4.6700 0.0000 C 0 0 0 0 0 0 0.8100 5.3500 0.0000 C 0 0 0 0 0 0 -0.1300 5.2000 0.0000 C 0 0 0 0 0 0 -0.6600 4.3200 0.0000 C 0 0 0 0 0 0 -0.2700 3.4100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 21 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 5 10 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 21 22 2 0 21 23 1 0 23 24 1 0 23 29 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > (773) ST015395 > (773) C23H27ClN2O2S > (773) 430.998352050781 > (773) > (773) 10 > (773) E > (773) 8 > (773) MyriaScreenII > (773) http://myriascreen.com/ > (773) c1(c(sc2c1CCC(C)C2)NC(c1c(Cl)cccc1)=O)C(N1CCCCCC1)=O > (773) N-[3-(azaperhydroepinylcarbonyl)-6-methyl(4,5,6,7-tetrahydrobenzo[b]thiophen-2 -yl)](2-chlorophenyl)carboxamide > (773) 4 > (773) 3 > (773) 2 > (773) -5.95839977264404 > (773) 6.71812725067139 > (773) 2 > (773) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -0.3800 0.1800 0.0000 C 0 0 0 0 0 0 -0.3100 -0.7900 0.0000 C 0 0 0 0 0 0 0.5900 -1.3000 0.0000 N 0 0 0 0 0 0 0.6200 -2.3200 0.0000 C 0 0 0 0 0 0 1.5000 -2.8000 0.0000 C 0 0 0 0 0 0 1.5200 -3.8000 0.0000 C 0 0 0 0 0 0 2.3700 -4.2800 0.0000 C 0 0 0 0 0 0 3.2500 -3.8000 0.0000 C 0 0 0 0 0 0 3.2200 -2.8000 0.0000 C 0 0 0 0 0 0 2.3700 -2.3200 0.0000 C 0 0 0 0 0 0 0.6900 -4.2900 0.0000 Cl 0 0 0 0 0 0 -0.2300 -2.8300 0.0000 O 0 0 0 0 0 0 -1.2500 -1.2300 0.0000 S 0 0 0 0 0 0 -1.9000 -0.4900 0.0000 C 0 0 0 0 0 0 -1.3900 0.3700 0.0000 C 0 0 0 0 0 0 -1.8600 1.2200 0.0000 C 0 0 0 0 0 0 -2.8800 1.2200 0.0000 C 0 0 0 0 0 0 -3.3900 0.3700 0.0000 C 0 0 0 0 0 0 -2.8800 -0.4900 0.0000 C 0 0 0 0 0 0 0.4000 0.8300 0.0000 C 0 0 0 0 0 0 1.3700 0.4500 0.0000 O 0 0 0 0 0 0 0.2300 1.8100 0.0000 N 0 0 0 0 0 0 1.0500 2.4200 0.0000 C 0 0 0 0 0 0 1.9500 2.0300 0.0000 C 0 0 0 0 0 0 2.7300 2.6600 0.0000 C 0 0 0 0 0 0 2.6100 3.6300 0.0000 C 0 0 0 0 0 0 1.6700 4.0200 0.0000 C 0 0 0 0 0 0 0.8900 3.3900 0.0000 C 0 0 0 0 0 0 3.3900 4.2900 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 20 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 2 0 5 10 1 0 6 7 1 0 6 11 1 0 7 8 2 0 8 9 1 0 9 10 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 29 1 0 27 28 2 0 M END > (774) ST015463 > (774) C22H18Cl2N2O2S > (774) 445.368591308594 > (774) > (774) 10 > (774) F > (774) 8 > (774) MyriaScreenII > (774) http://myriascreen.com/ > (774) c1(c(sc2c1CCCC2)NC(c1c(Cl)cccc1)=O)C(Nc1ccc(cc1)Cl)=O > (774) N-(4-chlorophenyl){2-[(2-chlorophenyl)carbonylamino](4,5,6,7-tetrahydrobenzo[b ]thiophen-3-yl)}carboxamide > (774) 4 > (774) 3 > (774) 2 > (774) -5.72020769119263 > (774) 6.46416854858398 > (774) 2 > (774) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -1.5200 0.7500 0.0000 C 0 0 0 0 0 0 -1.4200 -0.2200 0.0000 C 0 0 0 0 0 0 -0.5500 -0.7300 0.0000 N 0 0 0 0 0 0 -0.5500 -1.7600 0.0000 C 0 0 0 0 0 0 0.3200 -2.2600 0.0000 C 0 0 0 0 0 0 1.1800 -1.7600 0.0000 C 0 0 0 0 0 0 2.0200 -2.2600 0.0000 C 0 0 0 0 0 0 2.0200 -3.2600 0.0000 C 0 0 0 0 0 0 1.1500 -3.7700 0.0000 N 0 0 0 0 0 0 0.2800 -3.2600 0.0000 C 0 0 0 0 0 0 -1.4200 -2.2600 0.0000 O 0 0 0 0 0 0 -2.3600 -0.6500 0.0000 S 0 0 0 0 0 0 -3.0300 0.1100 0.0000 C 0 0 0 0 0 0 -2.5300 0.9500 0.0000 C 0 0 0 0 0 0 -3.2000 1.7200 0.0000 C 0 0 0 0 0 0 -4.0700 1.3200 0.0000 C 0 0 0 0 0 0 -4.0100 0.3100 0.0000 C 0 0 0 0 0 0 -0.7800 1.4200 0.0000 C 0 0 0 0 0 0 -0.9900 2.3900 0.0000 O 0 0 0 0 0 0 0.1500 1.0900 0.0000 N 0 0 0 0 0 0 0.8900 1.7600 0.0000 C 0 0 0 0 0 0 0.6800 2.7300 0.0000 C 0 0 0 0 0 0 1.4300 3.4000 0.0000 C 0 0 0 0 0 0 2.3500 3.1000 0.0000 C 0 0 0 0 0 0 2.5600 2.1200 0.0000 C 0 0 0 0 0 0 1.8200 1.4500 0.0000 C 0 0 0 0 0 0 3.1300 3.7700 0.0000 O 0 0 0 0 0 0 4.0700 3.4600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 14 1 0 1 18 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 1 0 4 11 2 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 24 27 1 0 25 26 1 0 27 28 1 0 M END > (775) ST015548 > (775) C21H19N3O3S > (775) 393.466278076172 > (775) > (775) 10 > (775) G > (775) 8 > (775) MyriaScreenII > (775) http://myriascreen.com/ > (775) c1(c(sc2c1CCC2)NC(c1cnccc1)=O)C(Nc1ccc(cc1)OC)=O > (775) N-(4-methoxyphenyl)[2-(3-pyridylcarbonylamino)(4,5,6-trihydrocyclopenta[1,2-b] thiophen-3-yl)]carboxamide > (775) 6 > (775) 4 > (775) 2 > (775) -4.61263704299927 > (775) 3.23116445541382 > (775) 3 > (775) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.1600 -0.0900 0.0000 C 0 0 0 0 0 0 0.2300 -1.0700 0.0000 C 0 0 0 0 0 0 1.1100 -1.5600 0.0000 N 0 0 0 0 0 0 1.1100 -2.5500 0.0000 C 0 0 0 0 0 0 1.9400 -3.0400 0.0000 C 0 0 0 0 0 0 1.9400 -4.0600 0.0000 C 0 0 0 0 0 0 0.1900 -3.0800 0.0000 O 0 0 0 0 0 0 -0.6100 -1.5000 0.0000 S 0 0 0 0 0 0 -1.3100 -0.7200 0.0000 C 0 0 0 0 0 0 -0.8200 0.1300 0.0000 C 0 0 0 0 0 0 -1.3100 1.0100 0.0000 C 0 0 0 0 0 0 -2.3400 1.0100 0.0000 C 0 0 0 0 0 0 -2.8000 0.1300 0.0000 C 0 0 0 0 0 0 -3.8100 0.1300 0.0000 C 0 0 0 0 0 0 -2.3000 -0.7200 0.0000 C 0 0 0 0 0 0 0.9300 0.5700 0.0000 C 0 0 0 0 0 0 1.8800 0.2200 0.0000 O 0 0 0 0 0 0 0.7600 1.5600 0.0000 N 0 0 0 0 0 0 1.5300 2.1900 0.0000 C 0 0 0 0 0 0 1.3900 3.1800 0.0000 C 0 0 0 0 0 0 2.1600 3.7700 0.0000 C 0 0 0 0 0 0 3.0800 3.4200 0.0000 C 0 0 0 0 0 0 3.2600 2.4400 0.0000 C 0 0 0 0 0 0 2.4700 1.8100 0.0000 C 0 0 0 0 0 0 3.8100 4.0600 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 10 1 0 1 16 1 0 2 3 1 0 2 8 1 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 22 25 1 0 23 24 1 0 M END > (776) ST015648 > (776) C19H21BrN2O2S > (776) 421.358032226563 > (776) > (776) 10 > (776) H > (776) 8 > (776) MyriaScreenII > (776) http://myriascreen.com/ > (776) c1(c(sc2c1CCC(C)C2)NC(=O)CC)C(Nc1ccc(cc1)Br)=O > (776) N-{3-[N-(4-bromophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophen- 2-yl}propanamide > (776) 4 > (776) 4 > (776) 2 > (776) -5.17318964004517 > (776) 5.40864944458008 > (776) 2 > (776) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.5000 1.2800 0.0000 C 0 0 0 0 0 0 -0.5000 0.2700 0.0000 C 0 0 0 0 0 0 0.3800 -0.2600 0.0000 C 0 0 0 0 0 0 0.3800 -1.2700 0.0000 C 0 0 0 0 0 0 -0.5000 -1.7700 0.0000 C 0 0 0 0 0 0 -1.3700 -1.2700 0.0000 C 0 0 0 0 0 0 -1.3700 -0.2600 0.0000 C 0 0 0 0 0 0 1.2800 0.2700 0.0000 N 0 0 0 0 0 0 2.1300 -0.2600 0.0000 C 0 0 0 0 0 0 3.0600 0.0800 0.0000 C 0 0 0 0 0 0 3.9900 0.4100 0.0000 C 0 0 0 0 0 0 2.7300 1.0200 0.0000 C 0 0 0 0 0 0 3.4000 -0.8600 0.0000 C 0 0 0 0 0 0 2.1300 -1.0700 0.0000 O 0 0 0 0 0 0 0.3800 1.7700 0.0000 O 0 0 0 0 0 0 -1.3700 1.7700 0.0000 N 0 0 0 0 0 0 -1.4000 2.7600 0.0000 C 0 0 0 0 0 0 -0.5400 3.2900 0.0000 C 0 0 0 0 0 0 -0.5500 4.3100 0.0000 C 0 0 0 0 0 0 -1.4500 4.7900 0.0000 C 0 0 0 0 0 0 -2.3200 4.2600 0.0000 C 0 0 0 0 0 0 -2.2800 3.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 16 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 1 0 10 12 1 0 10 13 1 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (777) ST015814 > (777) C18H20N2O2 > (777) 296.369079589844 > (777) > (777) 10 > (777) A > (777) 9 > (777) MyriaScreenII > (777) http://myriascreen.com/ > (777) C(c1c(NC(C(C)(C)C)=O)cccc1)(Nc1ccccc1)=O > (777) 2,2-dimethyl-N-[2-(N-phenylcarbamoyl)phenyl]propanamide > (777) 4 > (777) 4 > (777) 1 > (777) -4.74528837203979 > (777) 5.05354070663452 > (777) 2 > (777) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -0.4800 -0.0300 0.0000 C 0 0 0 0 0 0 -0.1700 -1.0100 0.0000 C 0 0 0 0 0 0 0.7800 -1.3400 0.0000 N 0 0 0 0 0 0 0.9200 -2.3200 0.0000 C 0 0 0 0 0 0 1.8400 -2.6900 0.0000 C 0 0 0 0 0 0 2.0400 -3.6700 0.0000 C 0 0 0 0 0 0 2.9400 -4.0000 0.0000 C 0 0 0 0 0 0 3.7400 -3.3600 0.0000 C 0 0 0 0 0 0 3.5200 -2.3800 0.0000 C 0 0 0 0 0 0 2.6100 -2.0600 0.0000 C 0 0 0 0 0 0 1.3100 -4.3100 0.0000 Cl 0 0 0 0 0 0 0.1900 -2.9400 0.0000 O 0 0 0 0 0 0 -1.0100 -1.5400 0.0000 S 0 0 0 0 0 0 -1.7800 -0.9500 0.0000 C 0 0 0 0 0 0 -1.4600 -0.0300 0.0000 C 0 0 0 0 0 0 -2.0000 0.8100 0.0000 C 0 0 0 0 0 0 -3.0100 0.8900 0.0000 C 0 0 0 0 0 0 -3.7400 0.1800 0.0000 C 0 0 0 0 0 0 -3.6000 -0.7900 0.0000 C 0 0 0 0 0 0 -2.7000 -1.3000 0.0000 C 0 0 0 0 0 0 0.0600 0.8600 0.0000 C 0 0 0 0 0 0 -0.4200 1.7500 0.0000 O 0 0 0 0 0 0 1.0800 0.8600 0.0000 N 0 0 0 0 0 0 1.6200 1.7500 0.0000 C 0 0 0 0 0 0 1.1100 2.6500 0.0000 C 0 0 0 0 0 0 1.6700 3.5000 0.0000 C 0 0 0 0 0 0 2.6700 3.4900 0.0000 C 0 0 0 0 0 0 3.1500 2.6500 0.0000 C 0 0 0 0 0 0 2.6500 1.7600 0.0000 C 0 0 0 0 0 0 3.1900 4.3100 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 21 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 2 0 5 10 1 0 6 7 1 0 6 11 1 0 7 8 2 0 8 9 1 0 9 10 2 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 24 29 2 0 25 26 2 0 26 27 1 0 27 28 2 0 27 30 1 0 28 29 1 0 M END > (778) ST015923 > (778) C23H20Cl2N2O2S > (778) 459.395477294922 > (778) > (778) 10 > (778) B > (778) 9 > (778) MyriaScreenII > (778) http://myriascreen.com/ > (778) c1(c(sc2c1CCCCC2)NC(c1c(Cl)cccc1)=O)C(Nc1ccc(cc1)Cl)=O > (778) N-(4-chlorophenyl){2-[(2-chlorophenyl)carbonylamino](4,5,6,7,8-pentahydrocyclo hepta[1,2-b]thiophen-3-yl)}carboxamide > (778) 4 > (778) 3 > (778) 2 > (778) -5.95153284072876 > (778) 6.9615683555603 > (778) 2 > (778) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -1.5400 1.0900 0.0000 C 0 0 0 0 0 0 -1.7500 0.0800 0.0000 C 0 0 0 0 0 0 -1.0900 -0.6800 0.0000 N 0 0 0 0 0 0 -1.4400 -1.6100 0.0000 C 0 0 0 0 0 0 -0.8100 -2.3700 0.0000 C 0 0 0 0 0 0 -0.1900 -3.1200 0.0000 C 0 0 0 0 0 0 -1.5700 -2.9900 0.0000 C 0 0 0 0 0 0 -0.0500 -1.7400 0.0000 C 0 0 0 0 0 0 -2.4100 -1.7900 0.0000 O 0 0 0 0 0 0 -2.7500 0.0100 0.0000 S 0 0 0 0 0 0 -3.1300 0.9100 0.0000 C 0 0 0 0 0 0 -2.4100 1.5700 0.0000 C 0 0 0 0 0 0 -2.4700 2.5800 0.0000 C 0 0 0 0 0 0 -3.3000 3.1200 0.0000 C 0 0 0 0 0 0 -4.2700 2.8400 0.0000 C 0 0 0 0 0 0 -4.6100 1.9500 0.0000 C 0 0 0 0 0 0 -4.0900 1.0600 0.0000 C 0 0 0 0 0 0 -0.6400 1.6100 0.0000 C 0 0 0 0 0 0 -0.6400 2.6100 0.0000 O 0 0 0 0 0 0 0.2600 1.0900 0.0000 N 0 0 0 0 0 0 1.1600 1.6100 0.0000 C 0 0 0 0 0 0 1.1600 2.6400 0.0000 C 0 0 0 0 0 0 2.0600 3.1200 0.0000 C 0 0 0 0 0 0 2.9200 2.6100 0.0000 C 0 0 0 0 0 0 2.9200 1.6300 0.0000 C 0 0 0 0 0 0 2.0600 1.1200 0.0000 C 0 0 0 0 0 0 3.7800 3.0500 0.0000 O 0 0 0 0 0 0 4.6100 2.5200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 18 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 7 1 0 5 8 1 0 10 11 1 0 11 12 2 0 11 17 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 24 27 1 0 25 26 1 0 27 28 1 0 M END > (779) ST015961 > (779) C22H28N2O3S > (779) 400.5419921875 > (779) > (779) 10 > (779) C > (779) 9 > (779) MyriaScreenII > (779) http://myriascreen.com/ > (779) c1(c(sc2c1CCCCC2)NC(C(C)(C)C)=O)C(Nc1ccc(cc1)OC)=O > (779) N-{3-[N-(4-methoxyphenyl)carbamoyl](4,5,6,7,8-pentahydrocyclohepta[2,1-d]thiop hen-2-yl)}-2,2-dimethylpropanamide > (779) 5 > (779) 3 > (779) 1 > (779) -5.63707304000854 > (779) 6.4128212928772 > (779) 3 > (779) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -0.4600 0.0100 0.0000 C 0 0 0 0 0 0 -0.1400 -0.9700 0.0000 C 0 0 0 0 0 0 0.8100 -1.3200 0.0000 N 0 0 0 0 0 0 0.9600 -2.3200 0.0000 C 0 0 0 0 0 0 1.9000 -2.6900 0.0000 C 0 0 0 0 0 0 2.0700 -3.6600 0.0000 C 0 0 0 0 0 0 3.0000 -4.0000 0.0000 C 0 0 0 0 0 0 3.7600 -3.3500 0.0000 C 0 0 0 0 0 0 3.5600 -2.4100 0.0000 C 0 0 0 0 0 0 2.6500 -2.0800 0.0000 C 0 0 0 0 0 0 1.3100 -4.3200 0.0000 F 0 0 0 0 0 0 0.2000 -2.9500 0.0000 O 0 0 0 0 0 0 -0.9900 -1.5300 0.0000 S 0 0 0 0 0 0 -1.7800 -0.9200 0.0000 C 0 0 0 0 0 0 -1.4700 0.0100 0.0000 C 0 0 0 0 0 0 -2.0300 0.8700 0.0000 C 0 0 0 0 0 0 -3.0400 0.9300 0.0000 C 0 0 0 0 0 0 -3.7600 0.2200 0.0000 C 0 0 0 0 0 0 -3.6200 -0.7400 0.0000 C 0 0 0 0 0 0 -2.7100 -1.2900 0.0000 C 0 0 0 0 0 0 0.0900 0.9200 0.0000 C 0 0 0 0 0 0 -0.4200 1.8100 0.0000 O 0 0 0 0 0 0 1.1200 0.9000 0.0000 N 0 0 0 0 0 0 1.6300 1.7600 0.0000 C 0 0 0 0 0 0 1.1600 2.6200 0.0000 C 0 0 0 0 0 0 1.6600 3.4700 0.0000 C 0 0 0 0 0 0 1.1600 4.3200 0.0000 C 0 0 0 0 0 0 0.1700 4.3200 0.0000 C 0 0 0 0 0 0 -0.3100 3.4700 0.0000 C 0 0 0 0 0 0 0.1700 2.6200 0.0000 C 0 0 0 0 0 0 2.6000 1.7600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 21 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 2 0 5 10 1 0 6 7 1 0 6 11 1 0 7 8 2 0 8 9 1 0 9 10 2 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 24 31 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (780) ST015966 > (780) C25H25FN2O2S > (780) 436.550170898438 > (780) > (780) 10 > (780) D > (780) 9 > (780) MyriaScreenII > (780) http://myriascreen.com/ > (780) c1(c(sc2c1CCCCC2)NC(c1c(F)cccc1)=O)C(NC(c1ccccc1)C)=O > (780) {2-[(2-fluorophenyl)carbonylamino](4,5,6,7,8-pentahydrocyclohepta[1,2-b]thioph en-3-yl)}-N-(phenylethyl)carboxamide > (780) 4 > (780) 3 > (780) 3 > (780) -5.93024635314941 > (780) 6.78395509719849 > (780) 2 > (780) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -1.3600 -1.3200 0.0000 C 0 0 0 0 0 0 -0.7400 -2.0900 0.0000 C 0 0 0 0 0 0 0.2500 -1.9300 0.0000 N 0 0 0 0 0 0 0.8700 -2.7400 0.0000 C 0 0 0 0 0 0 1.8800 -2.6100 0.0000 C 0 0 0 0 0 0 2.5100 -3.4100 0.0000 C 0 0 0 0 0 0 3.4900 -3.2800 0.0000 C 0 0 0 0 0 0 4.1100 -4.0800 0.0000 C 0 0 0 0 0 0 3.7400 -5.0000 0.0000 C 0 0 0 0 0 0 2.7600 -5.1200 0.0000 C 0 0 0 0 0 0 2.1300 -4.3300 0.0000 C 0 0 0 0 0 0 4.3300 -5.8300 0.0000 O 0 0 0 0 0 0 5.3300 -5.7100 0.0000 C 0 0 0 0 0 0 0.4600 -3.6700 0.0000 O 0 0 0 0 0 0 -1.3000 -2.9200 0.0000 S 0 0 0 0 0 0 -2.2600 -2.6700 0.0000 C 0 0 0 0 0 0 -2.2900 -1.6600 0.0000 C 0 0 0 0 0 0 -3.0900 -1.0700 0.0000 C 0 0 0 0 0 0 -4.0400 -1.3200 0.0000 C 0 0 0 0 0 0 -4.4500 -2.2000 0.0000 C 0 0 0 0 0 0 -3.9600 -3.1300 0.0000 C 0 0 0 0 0 0 -3.0000 -3.3200 0.0000 C 0 0 0 0 0 0 -0.9900 -0.3900 0.0000 C 0 0 0 0 0 0 -0.6300 -0.3300 0.0000 O 0 0 0 0 0 0 -1.5700 0.3900 0.0000 N 0 0 0 0 0 0 -0.7000 0.8900 0.0000 C 0 0 0 0 0 0 -0.7000 1.8600 0.0000 C 0 0 0 0 0 0 0.1400 2.3900 0.0000 C 0 0 0 0 0 0 1.0000 1.9000 0.0000 C 0 0 0 0 0 0 1.0000 0.8700 0.0000 C 0 0 0 0 0 0 0.1400 0.4200 0.0000 C 0 0 0 0 0 0 1.8500 2.5100 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 17 1 0 1 23 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 15 16 1 0 16 17 2 0 16 22 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 26 31 2 0 27 28 2 0 28 29 1 0 29 30 2 0 29 32 1 0 30 31 1 0 M END > (781) ST016046 > (781) C25H25ClN2O3S > (781) 469.003875732422 > (781) > (781) 10 > (781) E > (781) 9 > (781) MyriaScreenII > (781) http://myriascreen.com/ > (781) c1(c(sc2c1CCCCC2)NC(=O)Cc1ccc(cc1)OC)C(Nc1ccc(cc1)Cl)=O > (781) N-{3-[N-(4-chlorophenyl)carbamoyl](4,5,6,7,8-pentahydrocyclohepta[2,1-d]thioph en-2-yl)}-2-(4-methoxyphenyl)acetamide > (781) 5 > (781) 3 > (781) 2 > (781) -5.97120571136475 > (781) 6.64110517501831 > (781) 3 > (781) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -0.7300 -1.3400 0.0000 C 0 0 0 0 0 0 0.2800 -1.3400 0.0000 N 0 0 0 0 0 0 0.8000 -2.2000 0.0000 C 0 0 0 0 0 0 1.7900 -2.1800 0.0000 C 0 0 0 0 0 0 2.2700 -1.3100 0.0000 C 0 0 0 0 0 0 3.2700 -1.2900 0.0000 C 0 0 0 0 0 0 3.7900 -2.1500 0.0000 C 0 0 0 0 0 0 3.2900 -3.0100 0.0000 C 0 0 0 0 0 0 2.2900 -3.0300 0.0000 C 0 0 0 0 0 0 3.7100 -0.4800 0.0000 Cl 0 0 0 0 0 0 0.3100 -3.0900 0.0000 O 0 0 0 0 0 0 -1.4100 -2.0800 0.0000 S 0 0 0 0 0 0 -2.3100 -1.7000 0.0000 C 0 0 0 0 0 0 -2.2200 -0.7000 0.0000 C 0 0 0 0 0 0 -3.1700 -0.3400 0.0000 C 0 0 0 0 0 0 -3.7900 -1.1100 0.0000 C 0 0 0 0 0 0 -3.2800 -1.9400 0.0000 C 0 0 0 0 0 0 -0.7500 0.4100 0.0000 C 0 0 0 0 0 0 -1.2500 1.2700 0.0000 O 0 0 0 0 0 0 0.2500 0.4100 0.0000 N 0 0 0 0 0 0 0.7400 1.3100 0.0000 C 0 0 0 0 0 0 0.2200 2.1700 0.0000 C 0 0 0 0 0 0 0.6800 3.0600 0.0000 C 0 0 0 0 0 0 1.6900 3.0900 0.0000 C 0 0 0 0 0 0 2.2300 2.1900 0.0000 C 0 0 0 0 0 0 1.7400 1.3300 0.0000 C 0 0 0 0 0 0 -0.7800 2.1700 0.0000 C 0 0 0 0 0 0 -1.3000 3.0300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 19 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 23 28 1 0 24 25 2 0 25 26 1 0 26 27 2 0 28 29 1 0 M END > (782) ST016103 > (782) C23H21ClN2O2S > (782) 424.950714111328 > (782) > (782) 10 > (782) F > (782) 9 > (782) MyriaScreenII > (782) http://myriascreen.com/ > (782) c1(c(sc2c1CCC2)NC(c1cc(Cl)ccc1)=O)C(Nc1c(CC)cccc1)=O > (782) {2-[(3-chlorophenyl)carbonylamino](4,5,6-trihydrocyclopenta[1,2-b]thiophen-3-y l)}-N-(2-ethylphenyl)carboxamide > (782) 4 > (782) 3 > (782) 3 > (782) -5.72641038894653 > (782) 6.48287677764893 > (782) 2 > (782) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -1.4000 -0.4300 0.0000 C 0 0 0 0 0 0 -0.7900 -1.2000 0.0000 C 0 0 0 0 0 0 0.2000 -1.0400 0.0000 N 0 0 0 0 0 0 0.8400 -1.8700 0.0000 C 0 0 0 0 0 0 1.8300 -1.7400 0.0000 C 0 0 0 0 0 0 2.4400 -2.5100 0.0000 C 0 0 0 0 0 0 3.4300 -2.4100 0.0000 C 0 0 0 0 0 0 3.8300 -1.4900 0.0000 C 0 0 0 0 0 0 3.1800 -0.6400 0.0000 C 0 0 0 0 0 0 2.2000 -0.8000 0.0000 C 0 0 0 0 0 0 2.0400 -3.4500 0.0000 Cl 0 0 0 0 0 0 0.4400 -2.7800 0.0000 O 0 0 0 0 0 0 -1.3500 -2.0300 0.0000 S 0 0 0 0 0 0 -2.2900 -1.7600 0.0000 C 0 0 0 0 0 0 -2.3400 -0.7800 0.0000 C 0 0 0 0 0 0 -3.2700 -0.4800 0.0000 C 0 0 0 0 0 0 -3.8300 -1.3100 0.0000 C 0 0 0 0 0 0 -3.2500 -2.1100 0.0000 C 0 0 0 0 0 0 -1.0300 0.5100 0.0000 C 0 0 0 0 0 0 -1.6400 1.3100 0.0000 O 0 0 0 0 0 0 -0.0400 0.6400 0.0000 N 0 0 0 0 0 0 0.5100 1.4700 0.0000 C 0 0 0 0 0 0 0.0900 2.3800 0.0000 C 0 0 0 0 0 0 0.6500 3.1800 0.0000 C 0 0 0 0 0 0 1.6700 3.1000 0.0000 C 0 0 0 0 0 0 2.0900 2.1900 0.0000 C 0 0 0 0 0 0 1.5300 1.3900 0.0000 C 0 0 0 0 0 0 -0.8900 2.4600 0.0000 O 0 0 0 0 0 0 -1.3200 3.3300 0.0000 C 0 0 0 0 0 0 -2.3100 3.4500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 19 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 5 10 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 23 28 1 0 24 25 2 0 25 26 1 0 26 27 2 0 28 29 1 0 29 30 1 0 M END > (783) ST016113 > (783) C23H21ClN2O3S > (783) 440.950134277344 > (783) > (783) 10 > (783) G > (783) 9 > (783) MyriaScreenII > (783) http://myriascreen.com/ > (783) c1(c(sc2c1CCC2)NC(c1c(Cl)cccc1)=O)C(Nc1c(OCC)cccc1)=O > (783) {2-[(2-chlorophenyl)carbonylamino](4,5,6-trihydrocyclopenta[1,2-b]thiophen-3-y l)}-N-(2-ethoxyphenyl)carboxamide > (783) 5 > (783) 4 > (783) 4 > (783) -5.5910964012146 > (783) 5.95112609863281 > (783) 3 > (783) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -1.3300 -0.9200 0.0000 C 0 0 0 0 0 0 -0.6600 -1.7000 0.0000 C 0 0 0 0 0 0 0.3300 -1.4900 0.0000 N 0 0 0 0 0 0 1.0000 -2.2500 0.0000 C 0 0 0 0 0 0 1.9800 -2.0800 0.0000 C 0 0 0 0 0 0 2.5900 -2.8300 0.0000 C 0 0 0 0 0 0 3.6000 -2.6700 0.0000 C 0 0 0 0 0 0 3.9400 -1.7600 0.0000 C 0 0 0 0 0 0 3.3100 -0.9700 0.0000 C 0 0 0 0 0 0 2.3200 -1.1400 0.0000 C 0 0 0 0 0 0 2.1800 -3.7200 0.0000 Cl 0 0 0 0 0 0 0.6700 -3.1700 0.0000 O 0 0 0 0 0 0 -1.2000 -2.5500 0.0000 S 0 0 0 0 0 0 -2.1300 -2.3300 0.0000 C 0 0 0 0 0 0 -2.2300 -1.3400 0.0000 C 0 0 0 0 0 0 -3.1600 -0.9200 0.0000 C 0 0 0 0 0 0 -3.9400 -1.5200 0.0000 C 0 0 0 0 0 0 -3.8500 -2.5200 0.0000 C 0 0 0 0 0 0 -2.9400 -2.9300 0.0000 C 0 0 0 0 0 0 -0.9900 0.0100 0.0000 C 0 0 0 0 0 0 0.0100 0.2000 0.0000 O 0 0 0 0 0 0 -1.6300 0.7900 0.0000 N 0 0 0 0 0 0 -1.9200 1.7500 0.0000 C 0 0 0 0 0 0 -1.2100 2.4900 0.0000 C 0 0 0 0 0 0 -1.5100 3.4400 0.0000 C 0 0 0 0 0 0 -2.5200 3.6500 0.0000 C 0 0 0 0 0 0 -3.1900 2.9400 0.0000 C 0 0 0 0 0 0 -2.9100 1.9800 0.0000 C 0 0 0 0 0 0 -0.2100 2.2700 0.0000 O 0 0 0 0 0 0 0.4700 3.0000 0.0000 C 0 0 0 0 0 0 1.4500 2.8100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 20 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 5 10 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 24 29 1 0 25 26 2 0 26 27 1 0 27 28 2 0 29 30 1 0 30 31 1 0 M END > (784) ST016142 > (784) C24H23ClN2O3S > (784) 454.976989746094 > (784) > (784) 10 > (784) H > (784) 9 > (784) MyriaScreenII > (784) http://myriascreen.com/ > (784) c1(c(sc2c1CCCC2)NC(c1c(Cl)cccc1)=O)C(Nc1c(OCC)cccc1)=O > (784) {2-[(2-chlorophenyl)carbonylamino](4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)}-N -(2-ethoxyphenyl)carboxamide > (784) 5 > (784) 3 > (784) 4 > (784) -5.82223463058472 > (784) 6.44833898544312 > (784) 3 > (784) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.0200 6.4800 0.0000 C 0 0 0 0 0 0 -0.9200 5.4900 0.0000 C 0 0 0 0 0 0 -0.0500 4.9900 0.0000 C 0 0 0 0 0 0 -0.2500 4.0200 0.0000 C 0 0 0 0 0 0 0.4100 3.2700 0.0000 C 0 0 0 0 0 0 -1.2500 3.9100 0.0000 N 0 0 0 0 0 0 -1.7500 3.0400 0.0000 C 0 0 0 0 0 0 -1.2500 2.1800 0.0000 C 0 0 0 0 0 0 -0.2500 2.1800 0.0000 C 0 0 0 0 0 0 0.2500 1.3100 0.0000 C 0 0 0 0 0 0 -0.2500 0.4500 0.0000 C 0 0 0 0 0 0 0.2500 -0.4200 0.0000 C 0 0 0 0 0 0 1.2500 -0.4200 0.0000 O 0 0 0 0 0 0 -0.2500 -1.2800 0.0000 N 0 0 0 0 0 0 0.2500 -2.1600 0.0000 N 0 0 0 0 0 0 -0.2500 -3.0200 0.0000 C 0 0 0 0 0 0 0.2500 -3.8900 0.0000 C 0 0 0 0 0 0 -0.2500 -4.7500 0.0000 C 0 0 0 0 0 0 0.2500 -5.6200 0.0000 C 0 0 0 0 0 0 1.2500 -5.6200 0.0000 C 0 0 0 0 0 0 1.7500 -4.7500 0.0000 C 0 0 0 0 0 0 1.2500 -3.8900 0.0000 C 0 0 0 0 0 0 1.7500 -6.4800 0.0000 Br 0 0 0 0 0 0 -1.2500 0.4500 0.0000 C 0 0 0 0 0 0 -1.7500 1.3100 0.0000 C 0 0 0 0 0 0 -1.6600 4.8300 0.0000 N 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 26 2 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 26 1 0 7 8 1 0 8 9 1 0 8 25 2 0 9 10 2 0 10 11 1 0 11 12 1 0 11 24 2 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 24 25 1 0 M END > (785) ST016281 > (785) C20H19BrN4O > (785) 411.301208496094 > (785) > (785) 10 > (785) A > (785) 10 > (785) MyriaScreenII > (785) http://myriascreen.com/ > (785) Cc1nn(c(c1)C)Cc1ccc(C(N =C\c2ccc(cc2)Br)=O)cc1 > (785) N-[(1E)-2-(4-bromophenyl)-1-azavinyl]{4-[(3,5-dimethylpyrazolyl)methyl]phenyl} carboxamide > (785) 5 > (785) 4 > (785) 2 > (785) -5.40886735916138 > (785) 5.94907093048096 > (785) 1 > (785) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 2.7700 0.0000 0.0000 C 0 0 0 0 0 0 2.2600 -0.8600 0.0000 C 0 0 0 0 0 0 1.7500 0.0000 0.0000 C 0 0 0 0 0 0 0.7600 0.0000 0.0000 C 0 0 0 0 0 0 0.2500 0.8600 0.0000 O 0 0 0 0 0 0 0.2500 -0.8600 0.0000 N 0 0 0 0 0 0 -0.7400 -0.8600 0.0000 C 0 0 0 0 0 0 -1.2500 -1.7300 0.0000 C 0 0 0 0 0 0 -2.2400 -1.7300 0.0000 C 0 0 0 0 0 0 -2.7500 -0.8600 0.0000 C 0 0 0 0 0 0 -3.7400 -0.8600 0.0000 C 0 0 0 0 0 0 -2.2400 0.0000 0.0000 C 0 0 0 0 0 0 -1.2500 0.0000 0.0000 C 0 0 0 0 0 0 -2.7500 0.8600 0.0000 N 0 0 0 0 0 0 -3.7400 0.8600 0.0000 O 0 0 0 0 0 0 -2.2600 1.7300 0.0000 O 0 0 0 0 0 0 2.9800 -1.5800 0.0000 C 0 0 0 0 0 0 1.7500 -1.7300 0.0000 C 0 0 0 0 0 0 3.0800 0.9700 0.0000 C 0 0 0 0 0 0 3.7400 0.2300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 17 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 14 16 1 0 M CHG 2 14 1 16 -1 M END > (786) ST016325 > (786) C15H20N2O3 > (786) 276.335479736328 > (786) > (786) 10 > (786) B > (786) 10 > (786) MyriaScreenII > (786) http://myriascreen.com/ > (786) C1(C(C)(C)C1C(Nc1cc([N+]([O-])=O)c(cc1)C)=O)(C)C > (786) N-(4-methyl-3-nitrophenyl)(2,2,3,3-tetramethylcyclopropyl)carboxamide > (786) 5 > (786) 4 > (786) 1 > (786) -4.71458530426025 > (786) 5.30484867095947 > (786) 3 > (786) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 1.1600 -0.4000 0.0000 C 0 0 0 0 0 0 0.4800 -1.1200 0.0000 C 0 0 0 0 0 0 0.7600 -2.0900 0.0000 O 0 0 0 0 0 0 -0.5000 -0.9000 0.0000 N 0 0 0 0 0 0 -1.5000 -0.9000 0.0000 N 0 0 0 0 0 0 -2.0200 -1.7900 0.0000 C 0 0 0 0 0 0 -3.0600 -1.7900 0.0000 C 0 0 0 0 0 0 -3.5300 -2.6600 0.0000 C 0 0 0 0 0 0 -4.5000 -2.6600 0.0000 C 0 0 0 0 0 0 -5.0200 -1.7900 0.0000 C 0 0 0 0 0 0 -4.5300 -0.9300 0.0000 C 0 0 0 0 0 0 -3.5500 -0.9200 0.0000 C 0 0 0 0 0 0 -3.0700 -0.0500 0.0000 C 0 0 0 0 0 0 -3.5600 0.8200 0.0000 C 0 0 0 0 0 0 -4.5400 0.8100 0.0000 C 0 0 0 0 0 0 -5.0500 -0.0700 0.0000 C 0 0 0 0 0 0 -5.0100 -3.5300 0.0000 C 0 0 0 0 0 0 -4.4900 -4.4000 0.0000 C 0 0 0 0 0 0 -3.5100 -4.4000 0.0000 C 0 0 0 0 0 0 -3.0300 -3.5300 0.0000 C 0 0 0 0 0 0 2.1100 -0.5400 0.0000 C 0 0 0 0 0 0 2.5600 0.3300 0.0000 C 0 0 0 0 0 0 1.8600 1.0400 0.0000 N 0 0 0 0 0 0 2.1400 2.0200 0.0000 C 0 0 0 0 0 0 3.1400 2.2500 0.0000 C 0 0 0 0 0 0 3.4100 3.2000 0.0000 C 0 0 0 0 0 0 4.3700 3.4300 0.0000 C 0 0 0 0 0 0 5.0500 2.7000 0.0000 C 0 0 0 0 0 0 4.8000 1.7400 0.0000 C 0 0 0 0 0 0 3.8100 1.4900 0.0000 C 0 0 0 0 0 0 4.6800 4.4000 0.0000 Br 0 0 0 0 0 0 0.9800 0.5800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 32 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 8 20 1 0 9 10 1 0 9 17 1 0 10 11 2 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 22 23 1 0 23 24 1 0 23 32 1 0 24 25 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 27 31 1 0 28 29 1 0 29 30 2 0 M END > (787) ST016638 > (787) C26H19BrN4O > (787) 483.367218017578 > (787) > (787) 10 > (787) C > (787) 10 > (787) MyriaScreenII > (787) http://myriascreen.com/ > (787) c1(nn(Cc2cc(Br)ccc2)cc1)C(N =C\c1c2c(cccc2)cc2c1cccc2)=O > (787) N-((1E)-2-(9-anthryl)-1-azavinyl){1-[(3-bromophenyl)methyl]pyrazol-3-yl}carbox amide > (787) 5 > (787) 3 > (787) 4 > (787) -6.15275764465332 > (787) 6.83898067474365 > (787) 1 > (787) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -4.2000 -3.0500 0.0000 C 0 0 0 0 0 0 -3.2200 -3.0100 0.0000 C 0 0 0 0 0 0 -2.7500 -2.1200 0.0000 C 0 0 0 0 0 0 -3.2600 -1.2900 0.0000 C 0 0 0 0 0 0 -2.7600 -0.4300 0.0000 C 0 0 0 0 0 0 -1.7400 -0.4300 0.0000 C 0 0 0 0 0 0 -1.2400 -1.3000 0.0000 N 0 0 0 0 0 0 -0.2400 -1.3000 0.0000 N 0 0 0 0 0 0 0.6200 -1.7900 0.0000 C 0 0 0 0 0 0 1.5000 -1.2400 0.0000 C 0 0 0 0 0 0 1.5100 -0.2600 0.0000 C 0 0 0 0 0 0 2.3000 0.2100 0.0000 C 0 0 0 0 0 0 3.1600 -0.2300 0.0000 C 0 0 0 0 0 0 3.1700 -1.2400 0.0000 C 0 0 0 0 0 0 2.3600 -1.7700 0.0000 C 0 0 0 0 0 0 2.3000 1.2100 0.0000 C 0 0 0 0 0 0 3.1900 1.7300 0.0000 N 0 0 0 0 0 0 4.1600 1.4400 0.0000 C 0 0 0 0 0 0 4.7700 2.2600 0.0000 C 0 0 0 0 0 0 4.2000 3.0500 0.0000 C 0 0 0 0 0 0 3.1900 2.7600 0.0000 N 0 0 0 0 0 0 0.6300 -2.7800 0.0000 O 0 0 0 0 0 0 -3.2700 0.4400 0.0000 C 0 0 0 0 0 0 -4.2800 0.4300 0.0000 C 0 0 0 0 0 0 -4.7700 -0.4600 0.0000 C 0 0 0 0 0 0 -4.2700 -1.3200 0.0000 C 0 0 0 0 0 0 -4.7300 -2.1900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 27 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 26 2 0 5 6 1 0 5 23 2 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 22 2 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 12 16 1 0 13 14 2 0 14 15 1 0 16 17 1 0 17 18 1 0 17 21 1 0 18 19 2 0 19 20 1 0 20 21 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 M END > (788) ST016679 > (788) C22H18N4O > (788) 354.411285400391 > (788) > (788) 10 > (788) D > (788) 10 > (788) MyriaScreenII > (788) http://myriascreen.com/ > (788) c1ccc2c(/C=N C(c3cc(Cn4nccc4)ccc3)=O)cccc2c1 > (788) N-((1E)-2-naphthyl-1-azavinyl)[3-(pyrazolylmethyl)phenyl]carboxamide > (788) 5 > (788) 4 > (788) 5 > (788) -5.08780527114868 > (788) 4.69007110595703 > (788) 1 > (788) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 0.8200 -0.6200 0.0000 C 0 0 0 0 0 0 -0.0300 -0.1300 0.0000 C 0 0 0 0 0 0 -0.8800 -0.6200 0.0000 C 0 0 0 0 0 0 -0.8800 -1.6000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.0900 0.0000 C 0 0 0 0 0 0 -2.5700 -1.6000 0.0000 C 0 0 0 0 0 0 -2.5700 -0.6200 0.0000 C 0 0 0 0 0 0 -1.7300 -0.1300 0.0000 C 0 0 0 0 0 0 -1.7300 0.8400 0.0000 O 0 0 0 0 0 0 -3.3900 -2.1000 0.0000 C 0 0 0 0 0 0 -4.2400 -1.6000 0.0000 C 0 0 0 0 0 0 -5.0900 -2.1000 0.0000 C 0 0 0 0 0 0 -5.0900 -3.0700 0.0000 C 0 0 0 0 0 0 -4.2300 -3.5500 0.0000 C 0 0 0 0 0 0 -3.3900 -3.0700 0.0000 C 0 0 0 0 0 0 -5.9500 -3.5800 0.0000 Cl 0 0 0 0 0 0 -0.0300 -2.0900 0.0000 N 0 0 0 0 0 0 0.8200 -1.6000 0.0000 C 0 0 0 0 0 0 1.6600 -2.1000 0.0000 C 0 0 0 0 0 0 -0.0500 1.6300 0.0000 C 0 0 0 0 0 0 0.8000 2.1100 0.0000 C 0 0 0 0 0 0 0.8000 3.0800 0.0000 C 0 0 0 0 0 0 -0.0500 3.5800 0.0000 C 0 0 0 0 0 0 -0.8900 3.0800 0.0000 C 0 0 0 0 0 0 -0.8900 2.1100 0.0000 C 0 0 0 0 0 0 1.6500 1.6300 0.0000 F 0 0 0 0 0 0 1.6600 -0.1300 0.0000 C 0 0 0 0 0 0 2.5100 -0.6100 0.0000 O 0 0 0 0 0 0 3.3600 -0.1300 0.0000 C 0 0 0 0 0 0 4.2200 -0.6200 0.0000 C 0 0 0 0 0 0 5.0900 -0.1300 0.0000 O 0 0 0 0 0 0 5.9500 -0.6200 0.0000 C 0 0 0 0 0 0 1.6800 0.8400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 27 1 0 2 3 1 0 2 20 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 17 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 1 0 18 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 26 1 0 22 23 2 0 23 24 1 0 24 25 2 0 27 28 1 0 27 33 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 M END > (789) ST016993 > (789) C26H25ClFNO4 > (789) 469.93994140625 > (789) > (789) 10 > (789) E > (789) 10 > (789) MyriaScreenII > (789) http://myriascreen.com/ > (789) C=1(C(C=2C(CC(CC2NC1C)c1ccc(cc1)Cl)=O)c1c(F)cccc1)C(=O)OCCOC > (789) 2-methoxyethyl 7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carboxylate > (789) 5 > (789) 3 > (789) 6 > (789) -5.88101100921631 > (789) 6.11560964584351 > (789) 4 > (789) 1 $$$$ 12131116032D http://www.chemnavigator.com 35 38 0 0 0 0 0 0 0 0999 V2000 1.2600 -0.6100 0.0000 C 0 0 0 0 0 0 0.4100 -0.1200 0.0000 C 0 0 0 0 0 0 -0.4400 -0.6100 0.0000 C 0 0 0 0 0 0 -0.4400 -1.6000 0.0000 C 0 0 0 0 0 0 -1.2900 -2.0800 0.0000 C 0 0 0 0 0 0 -2.1400 -1.6000 0.0000 C 0 0 0 0 0 0 -2.1400 -0.6100 0.0000 C 0 0 0 0 0 0 -1.2900 -0.1200 0.0000 C 0 0 0 0 0 0 -1.2900 0.8700 0.0000 O 0 0 0 0 0 0 -2.9900 -2.0800 0.0000 C 0 0 0 0 0 0 -3.8300 -1.6000 0.0000 C 0 0 0 0 0 0 -4.6800 -2.0800 0.0000 C 0 0 0 0 0 0 -4.6600 -3.0700 0.0000 C 0 0 0 0 0 0 -3.8100 -3.5400 0.0000 C 0 0 0 0 0 0 -2.9800 -3.0700 0.0000 C 0 0 0 0 0 0 -5.5100 -3.5600 0.0000 Cl 0 0 0 0 0 0 0.4100 -2.0800 0.0000 N 0 0 0 0 0 0 1.2600 -1.6000 0.0000 C 0 0 0 0 0 0 2.1200 -2.1000 0.0000 C 0 0 0 0 0 0 0.4200 1.5900 0.0000 C 0 0 0 0 0 0 1.2700 2.0900 0.0000 C 0 0 0 0 0 0 1.2700 3.0700 0.0000 C 0 0 0 0 0 0 0.4200 3.5600 0.0000 C 0 0 0 0 0 0 -0.4200 3.0700 0.0000 C 0 0 0 0 0 0 -0.4200 2.0900 0.0000 C 0 0 0 0 0 0 2.1300 1.5900 0.0000 O 0 0 0 0 0 0 2.9700 2.1000 0.0000 C 0 0 0 0 0 0 3.8300 1.6200 0.0000 C 0 0 0 0 0 0 2.1200 -0.1100 0.0000 C 0 0 0 0 0 0 2.1200 0.8700 0.0000 O 0 0 0 0 0 0 2.9700 -0.5900 0.0000 O 0 0 0 0 0 0 3.8100 -0.1100 0.0000 C 0 0 0 0 0 0 4.6800 -0.5900 0.0000 C 0 0 0 0 0 0 5.5100 -0.1100 0.0000 C 0 0 0 0 0 0 4.6800 -1.5700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 29 1 0 2 3 1 0 2 20 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 17 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 1 0 18 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 26 1 0 22 23 2 0 23 24 1 0 24 25 2 0 26 27 1 0 27 28 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 M END > (790) ST017038 > (790) C29H32ClNO4 > (790) 494.030120849609 > (790) > (790) 10 > (790) F > (790) 10 > (790) MyriaScreenII > (790) http://myriascreen.com/ > (790) C=1(C(C=2C(CC(CC2NC1C)c1ccc(cc1)Cl)=O)c1c(OCC)cccc1)C(OCC(C)C)=O > (790) 2-methylpropyl 7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carboxylate > (790) 5 > (790) 3 > (790) 7 > (790) -6.7761607170105 > (790) 8.39421558380127 > (790) 4 > (790) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 0.8400 -0.6800 0.0000 C 0 0 0 0 0 0 -0.0200 -0.1800 0.0000 C 0 0 0 0 0 0 -0.8500 -0.6800 0.0000 C 0 0 0 0 0 0 -0.8500 -1.6500 0.0000 C 0 0 0 0 0 0 -1.7000 -2.1500 0.0000 C 0 0 0 0 0 0 -2.5400 -1.6500 0.0000 C 0 0 0 0 0 0 -2.5400 -0.6800 0.0000 C 0 0 0 0 0 0 -1.7000 -0.1800 0.0000 C 0 0 0 0 0 0 -1.7000 0.7900 0.0000 O 0 0 0 0 0 0 -3.3900 -2.1500 0.0000 C 0 0 0 0 0 0 -4.2300 -1.6600 0.0000 C 0 0 0 0 0 0 -5.0600 -2.1500 0.0000 C 0 0 0 0 0 0 -5.0600 -3.1200 0.0000 C 0 0 0 0 0 0 -4.2100 -3.6000 0.0000 C 0 0 0 0 0 0 -3.3800 -3.1100 0.0000 C 0 0 0 0 0 0 -5.9200 -3.6200 0.0000 Cl 0 0 0 0 0 0 -0.0200 -2.1500 0.0000 N 0 0 0 0 0 0 0.8400 -1.6500 0.0000 C 0 0 0 0 0 0 1.6900 -2.1500 0.0000 C 0 0 0 0 0 0 -0.0100 1.6600 0.0000 C 0 0 0 0 0 0 0.8400 2.1600 0.0000 C 0 0 0 0 0 0 0.8400 3.1400 0.0000 C 0 0 0 0 0 0 -0.0200 3.6200 0.0000 C 0 0 0 0 0 0 -0.8500 3.1400 0.0000 C 0 0 0 0 0 0 -0.8500 2.1600 0.0000 C 0 0 0 0 0 0 1.6700 1.6700 0.0000 O 0 0 0 0 0 0 2.5300 2.1800 0.0000 C 0 0 0 0 0 0 1.6900 -0.1800 0.0000 C 0 0 0 0 0 0 2.5300 -0.6700 0.0000 O 0 0 0 0 0 0 3.3600 -0.1800 0.0000 C 0 0 0 0 0 0 4.2100 -0.6600 0.0000 C 0 0 0 0 0 0 5.0700 -0.1600 0.0000 O 0 0 0 0 0 0 5.9200 -0.6600 0.0000 C 0 0 0 0 0 0 1.6900 0.7900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 28 1 0 2 3 1 0 2 20 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 17 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 1 0 18 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 26 1 0 22 23 2 0 23 24 1 0 24 25 2 0 26 27 1 0 28 29 1 0 28 34 2 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 M END > (791) ST017079 > (791) C27H28ClNO5 > (791) 481.975769042969 > (791) > (791) 10 > (791) G > (791) 10 > (791) MyriaScreenII > (791) http://myriascreen.com/ > (791) C=1(C(C=2C(CC(CC2NC1C)c1ccc(cc1)Cl)=O)c1c(OC)cccc1)C(=O)OCCOC > (791) 2-methoxyethyl 7-(4-chlorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8 -pentahydroquinoline-3-carboxylate > (791) 6 > (791) 3 > (791) 7 > (791) -5.96777725219727 > (791) 6.06047010421753 > (791) 5 > (791) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.0200 -1.7400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7400 0.0000 C 0 0 0 0 0 0 -0.8500 -0.2300 0.0000 C 0 0 0 0 0 0 -0.8500 0.7500 0.0000 C 0 0 0 0 0 0 0.0200 1.2600 0.0000 C 0 0 0 0 0 0 0.0200 2.2700 0.0000 C 0 0 0 0 0 0 -0.8500 2.7400 0.0000 C 0 0 0 0 0 0 -1.7100 2.2400 0.0000 C 0 0 0 0 0 0 -1.7100 1.2600 0.0000 C 0 0 0 0 0 0 -2.5800 0.7600 0.0000 Cl 0 0 0 0 0 0 0.8700 2.7700 0.0000 N 0 0 0 0 0 0 0.8600 3.7700 0.0000 O 0 0 0 0 0 0 1.7400 2.2700 0.0000 O 0 0 0 0 0 0 -1.7100 -0.7400 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7300 0.0000 C 0 0 0 0 0 0 -2.6100 -2.2200 0.0000 O 0 0 0 0 0 0 -0.8500 -2.2200 0.0000 N 0 0 0 0 0 0 0.8600 -0.2200 0.0000 C 0 0 0 0 0 0 1.7400 -0.7400 0.0000 C 0 0 0 0 0 0 1.7400 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 0.8600 -3.2500 0.0000 C 0 0 0 0 0 0 1.7400 -3.7700 0.0000 C 0 0 0 0 0 0 2.6100 -3.2500 0.0000 C 0 0 0 0 0 0 2.6100 -2.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 17 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 14 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 2 0 11 13 1 0 14 15 1 0 15 16 2 0 15 17 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 M CHG 2 11 1 13 -1 M END > (792) ST017102 > (792) C19H13ClN2O3 > (792) 352.776611328125 > (792) > (792) 10 > (792) H > (792) 10 > (792) MyriaScreenII > (792) http://myriascreen.com/ > (792) c12c(C(c3cc([N+]([O-])=O)ccc3Cl)CC(N1)=O)ccc1c2cccc1 > (792) 4-(2-chloro-5-nitrophenyl)-1,3,4-trihydrobenzo[h]quinolin-2-one > (792) 5 > (792) 4 > (792) 1 > (792) -5.10459470748901 > (792) 5.48757123947144 > (792) 3 > (792) 1 $$$$ 12131116032D http://www.chemnavigator.com 36 40 0 0 0 0 0 0 0 0999 V2000 -1.2600 -1.8700 0.0000 C 0 0 0 0 0 0 -2.0700 -1.4100 0.0000 C 0 0 0 0 0 0 -2.9000 -1.8700 0.0000 C 0 0 0 0 0 0 -2.9200 -2.8400 0.0000 C 0 0 0 0 0 0 -3.7300 -3.2900 0.0000 C 0 0 0 0 0 0 -4.5600 -2.8000 0.0000 C 0 0 0 0 0 0 -4.5300 -1.8500 0.0000 C 0 0 0 0 0 0 -3.6900 -1.3900 0.0000 C 0 0 0 0 0 0 -3.6700 -0.4400 0.0000 O 0 0 0 0 0 0 -2.0700 -3.3000 0.0000 N 0 0 0 0 0 0 -1.2600 -2.8400 0.0000 C 0 0 0 0 0 0 -0.4300 -3.3200 0.0000 C 0 0 0 0 0 0 -2.0800 1.1900 0.0000 C 0 0 0 0 0 0 -1.2200 1.6800 0.0000 C 0 0 0 0 0 0 -1.2200 2.6500 0.0000 C 0 0 0 0 0 0 -2.0600 3.1300 0.0000 C 0 0 0 0 0 0 -2.9200 2.6500 0.0000 C 0 0 0 0 0 0 -2.9200 1.6800 0.0000 C 0 0 0 0 0 0 -3.6300 3.3200 0.0000 O 0 0 0 0 0 0 -3.2300 4.2100 0.0000 C 0 0 0 0 0 0 -2.2600 4.1100 0.0000 O 0 0 0 0 0 0 -0.4000 1.1900 0.0000 N 0 0 0 0 0 0 0.4200 1.6600 0.0000 O 0 0 0 0 0 0 -0.4100 0.2300 0.0000 O 0 0 0 0 0 0 -0.4300 -1.3900 0.0000 C 0 0 0 0 0 0 -0.4400 -0.4500 0.0000 O 0 0 0 0 0 0 0.4100 -1.8600 0.0000 O 0 0 0 0 0 0 1.2200 -1.3700 0.0000 C 0 0 0 0 0 0 2.0500 -1.8500 0.0000 C 0 0 0 0 0 0 2.8600 -1.3600 0.0000 C 0 0 0 0 0 0 3.7000 -1.8300 0.0000 C 0 0 0 0 0 0 3.7100 -2.7800 0.0000 C 0 0 0 0 0 0 2.8900 -3.2800 0.0000 C 0 0 0 0 0 0 2.0500 -2.8000 0.0000 C 0 0 0 0 0 0 4.5400 -3.2600 0.0000 O 0 0 0 0 0 0 4.5600 -4.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 25 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 22 1 0 15 16 2 0 16 17 1 0 16 21 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 22 23 2 0 22 24 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 34 2 0 30 31 2 0 31 32 1 0 32 33 2 0 32 35 1 0 33 34 1 0 35 36 1 0 M CHG 2 22 1 24 -1 M END > (793) ST017134 > (793) C26H24N2O8 > (793) 492.485229492188 > (793) > (793) 10 > (793) A > (793) 11 > (793) MyriaScreenII > (793) http://myriascreen.com/ > (793) C=1(C(C=2C(=O)CCCC2NC1C)c1c([N+]([O-])=O)cc2c(c1)OCO2)C(OCc1ccc(cc1)OC)=O > (793) (4-methoxyphenyl)methyl 2-methyl-4-(6-nitro(2H-benzo[d]1,3-dioxolan-5-yl))-5-o xo-1,4,6,7,8-pentahydroquinoline-3-carboxylate > (793) 10 > (793) 4 > (793) 4 > (793) -5.35718441009521 > (793) 4.35698366165161 > (793) 8 > (793) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 2.1400 -0.2500 0.0000 C 0 0 0 0 0 0 1.2900 0.2500 0.0000 C 0 0 0 0 0 0 0.4200 -0.2500 0.0000 C 0 0 0 0 0 0 0.4200 -1.2600 0.0000 C 0 0 0 0 0 0 -0.4400 -1.7600 0.0000 C 0 0 0 0 0 0 -1.3100 -1.2600 0.0000 C 0 0 0 0 0 0 -1.3100 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4400 0.2500 0.0000 C 0 0 0 0 0 0 -0.4400 1.2600 0.0000 O 0 0 0 0 0 0 -2.1800 -1.7600 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2600 0.0000 C 0 0 0 0 0 0 -3.9100 -1.7600 0.0000 C 0 0 0 0 0 0 -3.8900 -2.7500 0.0000 C 0 0 0 0 0 0 -3.0200 -3.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -2.7500 0.0000 C 0 0 0 0 0 0 -4.7600 -3.2500 0.0000 O 0 0 0 0 0 0 -5.6200 -2.7500 0.0000 C 0 0 0 0 0 0 1.2900 -1.7600 0.0000 N 0 0 0 0 0 0 2.1400 -1.2600 0.0000 C 0 0 0 0 0 0 3.0300 -1.7600 0.0000 C 0 0 0 0 0 0 1.2900 1.2600 0.0000 C 0 0 0 0 0 0 2.1400 1.7700 0.0000 C 0 0 0 0 0 0 2.1400 2.7500 0.0000 C 0 0 0 0 0 0 1.2700 3.2500 0.0000 C 0 0 0 0 0 0 0.4200 2.7500 0.0000 C 0 0 0 0 0 0 0.4200 1.7700 0.0000 C 0 0 0 0 0 0 3.0200 3.2500 0.0000 Cl 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.8900 -0.2400 0.0000 O 0 0 0 0 0 0 4.7600 0.2700 0.0000 C 0 0 0 0 0 0 5.6200 -0.2300 0.0000 C 0 0 0 0 0 0 3.0200 1.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 19 2 0 1 28 1 0 2 3 1 0 2 21 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 18 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 18 19 1 0 19 20 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 23 27 1 0 24 25 1 0 25 26 2 0 28 29 1 0 28 32 2 0 29 30 1 0 30 31 1 0 M END > (794) ST017144 > (794) C26H26ClNO4 > (794) 451.949493408203 > (794) > (794) 10 > (794) B > (794) 11 > (794) MyriaScreenII > (794) http://myriascreen.com/ > (794) C=1(C(C=2C(CC(CC2NC1C)c1ccc(cc1)OC)=O)c1cc(Cl)ccc1)C(=O)OCC > (794) ethyl 4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahyd roquinoline-3-carboxylate > (794) 5 > (794) 3 > (794) 4 > (794) -6.01764917373657 > (794) 6.67799997329712 > (794) 4 > (794) 1 $$$$ 12131116032D http://www.chemnavigator.com 35 38 0 0 0 0 0 0 0 0999 V2000 1.3000 -1.1600 0.0000 C 0 0 0 0 0 0 0.4600 -0.6600 0.0000 C 0 0 0 0 0 0 -0.3800 -1.1600 0.0000 C 0 0 0 0 0 0 -0.3800 -2.1300 0.0000 C 0 0 0 0 0 0 -1.2200 -2.6200 0.0000 C 0 0 0 0 0 0 -2.0600 -2.1300 0.0000 C 0 0 0 0 0 0 -2.0600 -1.1600 0.0000 C 0 0 0 0 0 0 -1.2200 -0.6600 0.0000 C 0 0 0 0 0 0 -1.2200 0.3100 0.0000 O 0 0 0 0 0 0 -2.9100 -2.6300 0.0000 C 0 0 0 0 0 0 -3.7700 -2.1300 0.0000 C 0 0 0 0 0 0 -4.6300 -2.6300 0.0000 C 0 0 0 0 0 0 -4.6300 -3.6100 0.0000 C 0 0 0 0 0 0 -3.7600 -4.1200 0.0000 C 0 0 0 0 0 0 -2.9100 -3.6100 0.0000 C 0 0 0 0 0 0 -5.4900 -4.1200 0.0000 Cl 0 0 0 0 0 0 0.4600 -2.6200 0.0000 N 0 0 0 0 0 0 1.3000 -2.1300 0.0000 C 0 0 0 0 0 0 2.1400 -2.6300 0.0000 C 0 0 0 0 0 0 0.4600 1.1700 0.0000 C 0 0 0 0 0 0 1.3000 1.6500 0.0000 C 0 0 0 0 0 0 1.3000 2.6300 0.0000 C 0 0 0 0 0 0 0.4500 3.1100 0.0000 C 0 0 0 0 0 0 -0.3800 2.6300 0.0000 C 0 0 0 0 0 0 -0.3800 1.6500 0.0000 C 0 0 0 0 0 0 -1.2400 3.1300 0.0000 O 0 0 0 0 0 0 -1.2400 4.1200 0.0000 C 0 0 0 0 0 0 2.1500 1.1700 0.0000 O 0 0 0 0 0 0 3.0100 1.6700 0.0000 C 0 0 0 0 0 0 2.1400 -0.6600 0.0000 C 0 0 0 0 0 0 2.9900 -1.1400 0.0000 O 0 0 0 0 0 0 3.8300 -0.6600 0.0000 C 0 0 0 0 0 0 4.6500 -1.1400 0.0000 C 0 0 0 0 0 0 5.4900 -0.6600 0.0000 C 0 0 0 0 0 0 2.1400 0.3100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 30 1 0 2 3 1 0 2 20 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 17 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 1 0 18 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 28 1 0 22 23 2 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 28 29 1 0 30 31 1 0 30 35 2 0 31 32 1 0 32 33 1 0 33 34 1 0 M END > (795) ST017148 > (795) C28H30ClNO5 > (795) 496.002655029297 > (795) > (795) 10 > (795) C > (795) 11 > (795) MyriaScreenII > (795) http://myriascreen.com/ > (795) C=1(C(C=2C(CC(CC2NC1C)c1ccc(cc1)Cl)=O)c1c(ccc(c1)OC)OC)C(=O)OCCC > (795) propyl 4-(2,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-1,4,6,7,8-pen tahydroquinoline-3-carboxylate > (795) 6 > (795) 3 > (795) 7 > (795) -6.34688663482666 > (795) 7.11291646957397 > (795) 5 > (795) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 1.2900 -0.2500 0.0000 C 0 0 0 0 0 0 0.4200 0.2500 0.0000 C 0 0 0 0 0 0 -0.4500 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4500 -1.2600 0.0000 C 0 0 0 0 0 0 -1.3100 -1.7600 0.0000 C 0 0 0 0 0 0 -2.1800 -1.2600 0.0000 C 0 0 0 0 0 0 -2.1800 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3100 0.2500 0.0000 C 0 0 0 0 0 0 -1.3100 1.2600 0.0000 O 0 0 0 0 0 0 -3.0200 -1.7600 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2600 0.0000 C 0 0 0 0 0 0 -4.7600 -1.7600 0.0000 C 0 0 0 0 0 0 -4.7600 -2.7600 0.0000 C 0 0 0 0 0 0 -3.8800 -3.2500 0.0000 C 0 0 0 0 0 0 -3.0200 -2.7400 0.0000 C 0 0 0 0 0 0 -5.6100 -3.2500 0.0000 Cl 0 0 0 0 0 0 0.4200 -1.7600 0.0000 N 0 0 0 0 0 0 1.2900 -1.2600 0.0000 C 0 0 0 0 0 0 2.1600 -1.7600 0.0000 C 0 0 0 0 0 0 0.4200 1.2600 0.0000 C 0 0 0 0 0 0 1.2900 1.7500 0.0000 C 0 0 0 0 0 0 1.2900 2.7400 0.0000 C 0 0 0 0 0 0 0.4200 3.2500 0.0000 C 0 0 0 0 0 0 -0.4500 2.7400 0.0000 C 0 0 0 0 0 0 -0.4500 1.7500 0.0000 C 0 0 0 0 0 0 2.1500 3.2500 0.0000 Cl 0 0 0 0 0 0 2.1600 0.2500 0.0000 C 0 0 0 0 0 0 2.1600 1.2600 0.0000 O 0 0 0 0 0 0 3.0300 -0.2500 0.0000 O 0 0 0 0 0 0 3.8900 0.2600 0.0000 C 0 0 0 0 0 0 3.8900 1.2600 0.0000 C 0 0 0 0 0 0 4.7600 -0.2300 0.0000 C 0 0 0 0 0 0 5.6100 0.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 27 1 0 2 3 1 0 2 20 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 17 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 1 0 18 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 22 26 1 0 23 24 1 0 24 25 2 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 M END > (796) ST017165 > (796) C27H27Cl2NO3 > (796) 484.421722412109 > (796) > (796) 10 > (796) D > (796) 11 > (796) MyriaScreenII > (796) http://myriascreen.com/ > (796) C=1(C(C=2C(CC(CC2NC1C)c1ccc(cc1)Cl)=O)c1cc(Cl)ccc1)C(OC(CC)C)=O > (796) methylpropyl 4-(3-chlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-1,4,6,7,8-pe ntahydroquinoline-3-carboxylate > (796) 4 > (796) 3 > (796) 5 > (796) -6.5965313911438 > (796) 8.16874599456787 > (796) 3 > (796) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -0.8600 -0.7600 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2700 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7600 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7700 0.0000 C 0 0 0 0 0 0 -3.4600 -2.2700 0.0000 C 0 0 0 0 0 0 -4.3300 -1.7700 0.0000 C 0 0 0 0 0 0 -4.3300 -0.7600 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2700 0.0000 C 0 0 0 0 0 0 -3.4600 0.7400 0.0000 O 0 0 0 0 0 0 -1.7300 -2.2700 0.0000 N 0 0 0 0 0 0 -0.8600 -1.7700 0.0000 C 0 0 0 0 0 0 0.0100 -2.2700 0.0000 C 0 0 0 0 0 0 -1.7300 0.7400 0.0000 C 0 0 0 0 0 0 -2.5400 1.3200 0.0000 C 0 0 0 0 0 0 -2.2300 2.2700 0.0000 C 0 0 0 0 0 0 -1.2400 2.2700 0.0000 C 0 0 0 0 0 0 -0.9200 1.3200 0.0000 S 0 0 0 0 0 0 0.0100 -0.2500 0.0000 C 0 0 0 0 0 0 0.0100 0.7400 0.0000 O 0 0 0 0 0 0 0.8800 -0.7500 0.0000 O 0 0 0 0 0 0 1.7400 -0.2500 0.0000 C 0 0 0 0 0 0 2.5900 -0.7500 0.0000 C 0 0 0 0 0 0 3.4500 -0.2700 0.0000 C 0 0 0 0 0 0 4.3300 -0.7600 0.0000 C 0 0 0 0 0 0 4.3200 -1.7700 0.0000 C 0 0 0 0 0 0 3.4500 -2.2700 0.0000 C 0 0 0 0 0 0 2.5900 -1.7600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 18 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 27 2 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 M END > (797) ST017233 > (797) C22H21NO3S > (797) 379.479675292969 > (797) > (797) 10 > (797) E > (797) 11 > (797) MyriaScreenII > (797) http://myriascreen.com/ > (797) C=1(C(C=2C(=O)CCCC2NC1C)c1sccc1)C(OCc1ccccc1)=O > (797) phenylmethyl 2-methyl-5-oxo-4-(2-thienyl)-1,4,6,7,8-pentahydroquinoline-3-carb oxylate > (797) 4 > (797) 4 > (797) 4 > (797) -5.32138633728027 > (797) 5.39852905273438 > (797) 3 > (797) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -1.7400 -0.4400 0.0000 C 0 0 0 0 0 0 -0.7400 -0.4400 0.0000 C 0 0 0 0 0 0 -0.2500 0.4400 0.0000 C 0 0 0 0 0 0 0.7500 0.4400 0.0000 C 0 0 0 0 0 0 1.2600 1.3100 0.0000 C 0 0 0 0 0 0 2.2400 1.3100 0.0000 C 0 0 0 0 0 0 2.7700 0.4600 0.0000 C 0 0 0 0 0 0 2.2600 -0.4200 0.0000 C 0 0 0 0 0 0 1.2600 -0.4200 0.0000 C 0 0 0 0 0 0 3.7500 0.4600 0.0000 Cl 0 0 0 0 0 0 2.7400 2.1800 0.0000 N 0 0 0 0 0 0 2.2300 3.0400 0.0000 O 0 0 0 0 0 0 3.7300 2.1900 0.0000 O 0 0 0 0 0 0 -0.7500 1.2900 0.0000 C 0 0 0 0 0 0 -1.7600 1.2900 0.0000 C 0 0 0 0 0 0 -2.2500 2.1500 0.0000 O 0 0 0 0 0 0 -2.2500 0.4200 0.0000 N 0 0 0 0 0 0 -0.2500 -1.3100 0.0000 C 0 0 0 0 0 0 -0.7400 -2.1800 0.0000 C 0 0 0 0 0 0 -1.7400 -2.1800 0.0000 C 0 0 0 0 0 0 -2.2500 -1.3100 0.0000 C 0 0 0 0 0 0 -3.2400 -1.2900 0.0000 C 0 0 0 0 0 0 -3.7500 -2.1600 0.0000 C 0 0 0 0 0 0 -3.2400 -3.0400 0.0000 C 0 0 0 0 0 0 -2.2500 -3.0400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 17 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 14 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 10 1 0 8 9 2 0 11 12 2 0 11 13 1 0 14 15 1 0 15 16 2 0 15 17 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 M CHG 2 11 1 13 -1 M END > (798) ST017247 > (798) C19H13ClN2O3 > (798) 352.776611328125 > (798) > (798) 10 > (798) F > (798) 11 > (798) MyriaScreenII > (798) http://myriascreen.com/ > (798) c12c(C(c3cc([N+]([O-])=O)c(cc3)Cl)CC(N1)=O)ccc1c2cccc1 > (798) 4-(4-chloro-3-nitrophenyl)-1,3,4-trihydrobenzo[h]quinolin-2-one > (798) 5 > (798) 4 > (798) 1 > (798) -5.13244676589966 > (798) 5.57456111907959 > (798) 3 > (798) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -0.8800 -1.4700 0.0000 C 0 0 0 0 0 0 -0.8800 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.9800 0.0000 N 0 0 0 0 0 0 -2.6100 -2.4800 0.0000 C 0 0 0 0 0 0 -2.6000 -1.4700 0.0000 C 0 0 0 0 0 0 -1.7300 -0.9800 0.0000 C 0 0 0 0 0 0 -1.7300 0.0100 0.0000 C 0 0 0 0 0 0 -2.6000 0.5100 0.0000 C 0 0 0 0 0 0 -2.6000 1.5100 0.0000 C 0 0 0 0 0 0 -1.7300 1.9900 0.0000 C 0 0 0 0 0 0 -0.8600 1.5300 0.0000 C 0 0 0 0 0 0 -0.8600 0.5100 0.0000 C 0 0 0 0 0 0 -1.7400 3.0000 0.0000 Cl 0 0 0 0 0 0 -3.4600 1.9900 0.0000 N 0 0 0 0 0 0 -4.3200 1.5100 0.0000 O 0 0 0 0 0 0 -3.4600 3.0000 0.0000 O 0 0 0 0 0 0 -3.4900 -2.9500 0.0000 O 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 -0.0300 0.0200 0.0000 O 0 0 0 0 0 0 0.8700 -1.4700 0.0000 O 0 0 0 0 0 0 1.7200 -0.9600 0.0000 C 0 0 0 0 0 0 2.5900 -1.4500 0.0000 C 0 0 0 0 0 0 3.4500 -0.9300 0.0000 C 0 0 0 0 0 0 4.3000 -1.4300 0.0000 C 0 0 0 0 0 0 4.3200 -2.4400 0.0000 C 0 0 0 0 0 0 3.4600 -2.9400 0.0000 C 0 0 0 0 0 0 2.5900 -2.4400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 19 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 18 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 11 14 1 0 12 13 1 0 15 16 2 0 15 17 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 28 2 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 M CHG 2 15 1 17 -1 M END > (799) ST017278 > (799) C20H17ClN2O5 > (799) 400.818145751953 > (799) > (799) 10 > (799) G > (799) 11 > (799) MyriaScreenII > (799) http://myriascreen.com/ > (799) C1(=C(NC(CC1c1cc([N+]([O-])=O)c(cc1)Cl)=O)C)C(OCc1ccccc1)=O > (799) phenylmethyl 4-(4-chloro-3-nitrophenyl)-2-methyl-6-oxo-1,4,5-trihydropyridine- 3-carboxylate > (799) 7 > (799) 4 > (799) 4 > (799) -5.17202425003052 > (799) 5.15752172470093 > (799) 5 > (799) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 1.2700 -0.6000 0.0000 C 0 0 0 0 0 0 0.4300 -0.1100 0.0000 C 0 0 0 0 0 0 -0.4100 -0.6000 0.0000 C 0 0 0 0 0 0 -0.4100 -1.5700 0.0000 C 0 0 0 0 0 0 -1.2400 -2.0600 0.0000 C 0 0 0 0 0 0 -2.0800 -1.5700 0.0000 C 0 0 0 0 0 0 -2.0800 -0.6000 0.0000 C 0 0 0 0 0 0 -1.2400 -0.1100 0.0000 C 0 0 0 0 0 0 -1.2400 0.8600 0.0000 O 0 0 0 0 0 0 -2.9400 -2.0800 0.0000 C 0 0 0 0 0 0 -3.8000 -1.5700 0.0000 C 0 0 0 0 0 0 -4.6600 -2.0800 0.0000 C 0 0 0 0 0 0 -4.6600 -3.0700 0.0000 C 0 0 0 0 0 0 -3.8000 -3.5700 0.0000 C 0 0 0 0 0 0 -2.9400 -3.0700 0.0000 C 0 0 0 0 0 0 0.4300 -2.0600 0.0000 N 0 0 0 0 0 0 1.2700 -1.5700 0.0000 C 0 0 0 0 0 0 2.1200 -2.0700 0.0000 C 0 0 0 0 0 0 0.4300 1.6300 0.0000 C 0 0 0 0 0 0 1.2500 2.1200 0.0000 C 0 0 0 0 0 0 1.2500 3.0800 0.0000 C 0 0 0 0 0 0 0.4100 3.5700 0.0000 C 0 0 0 0 0 0 -0.4200 3.0800 0.0000 C 0 0 0 0 0 0 -0.4200 2.1200 0.0000 C 0 0 0 0 0 0 2.1100 1.6300 0.0000 Cl 0 0 0 0 0 0 2.1200 -0.1100 0.0000 C 0 0 0 0 0 0 2.9700 -0.5900 0.0000 O 0 0 0 0 0 0 3.8000 -0.0900 0.0000 C 0 0 0 0 0 0 4.6600 -0.5900 0.0000 C 0 0 0 0 0 0 2.1200 0.8600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 26 1 0 2 3 1 0 2 19 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 16 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 17 18 1 0 19 20 2 0 19 24 1 0 20 21 1 0 20 25 1 0 21 22 2 0 22 23 1 0 23 24 2 0 26 27 1 0 26 30 2 0 27 28 1 0 28 29 1 0 M END > (800) ST017287 > (800) C25H24ClNO3 > (800) 421.923187255859 > (800) > (800) 10 > (800) H > (800) 11 > (800) MyriaScreenII > (800) http://myriascreen.com/ > (800) C=1(C(C=2C(CC(CC2NC1C)c1ccccc1)=O)c1c(Cl)cccc1)C(=O)OCC > (800) ethyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-1,4,6,7,8-pentahydroquinoline -3-carboxylate > (800) 4 > (800) 3 > (800) 4 > (800) -5.92201852798462 > (800) 6.73675441741943 > (800) 3 > (800) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -2.8600 0.9400 0.0000 C 0 0 0 0 0 0 -2.8600 0.0000 0.0000 C 0 0 0 0 0 0 -2.0500 -0.4700 0.0000 N 0 0 0 0 0 0 -1.2300 0.0000 0.0000 C 0 0 0 0 0 0 -1.2300 0.9400 0.0000 C 0 0 0 0 0 0 -2.0500 1.4200 0.0000 C 0 0 0 0 0 0 0.4100 0.9400 0.0000 C 0 0 0 0 0 0 0.4100 0.0000 0.0000 C 0 0 0 0 0 0 -0.4100 -0.4700 0.0000 S 0 0 0 0 0 0 1.2300 -0.4700 0.0000 C 0 0 0 0 0 0 2.0500 0.0000 0.0000 O 0 0 0 0 0 0 1.2300 -1.4200 0.0000 C 0 0 0 0 0 0 0.4100 -1.8900 0.0000 C 0 0 0 0 0 0 0.4100 -2.8300 0.0000 C 0 0 0 0 0 0 1.2300 -3.3100 0.0000 C 0 0 0 0 0 0 2.0500 -2.8300 0.0000 C 0 0 0 0 0 0 2.0500 -1.8900 0.0000 C 0 0 0 0 0 0 1.2300 -4.2500 0.0000 Br 0 0 0 0 0 0 1.2300 1.4200 0.0000 N 0 0 0 0 0 0 -3.6800 -0.4700 0.0000 C 0 0 0 0 0 0 -4.5000 0.0000 0.0000 C 0 0 0 0 0 0 -4.5000 0.9400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 22 1 0 2 3 2 0 2 20 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 19 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 20 21 1 0 21 22 1 0 M END > (801) L224766 > (801) C17H13BrN2OS > (801) 373.273101806641 > (801) > (801) 11 > (801) A > (801) 2 > (801) MyriaScreenII > (801) http://myriascreen.com/ > (801) c12c(nc3c(c1)c(c(s3)C(=O)c1ccc(cc1)Br)N)CCC2 > (801) 3-amino(5,6,7-trihydrocyclopenta[2,1-b]thiopheno[4,5-e]pyridin-2-yl) 4-bromoph enyl ketone > (801) 3 > (801) 4 > (801) 1 > (801) -4.8930926322937 > (801) 4.88259887695313 > (801) 1 > (801) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -3.7000 1.6600 0.0000 C 0 0 0 0 0 0 -3.7000 0.7100 0.0000 C 0 0 0 0 0 0 -2.8800 0.2400 0.0000 N 0 0 0 0 0 0 -2.0600 0.7100 0.0000 C 0 0 0 0 0 0 -2.0600 1.6600 0.0000 C 0 0 0 0 0 0 -2.8800 2.1400 0.0000 C 0 0 0 0 0 0 -0.4100 1.6600 0.0000 C 0 0 0 0 0 0 -0.4100 0.7100 0.0000 C 0 0 0 0 0 0 -1.2300 0.2400 0.0000 S 0 0 0 0 0 0 0.4100 0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -0.7100 0.0000 O 0 0 0 0 0 0 1.2300 0.7100 0.0000 N 0 0 0 0 0 0 2.0600 0.2400 0.0000 C 0 0 0 0 0 0 2.0600 -0.7100 0.0000 C 0 0 0 0 0 0 2.8800 -1.1900 0.0000 C 0 0 0 0 0 0 3.7000 -0.7100 0.0000 C 0 0 0 0 0 0 3.7000 0.2400 0.0000 C 0 0 0 0 0 0 2.8800 0.7100 0.0000 C 0 0 0 0 0 0 4.5300 -1.1900 0.0000 N 0 0 0 0 0 0 5.3500 -0.7100 0.0000 O 0 0 0 0 0 0 4.5300 -2.1400 0.0000 O 0 0 0 0 0 0 0.4100 2.1400 0.0000 N 0 0 0 0 0 0 -4.5300 0.2400 0.0000 C 0 0 0 0 0 0 -5.3500 0.7100 0.0000 C 0 0 0 0 0 0 -5.3500 1.6600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 25 1 0 2 3 2 0 2 23 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 22 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 19 21 2 0 23 24 1 0 24 25 1 0 M CHG 2 19 1 20 -1 M END > (802) L224790 > (802) C17H14N4O3S > (802) 354.389312744141 > (802) > (802) 11 > (802) B > (802) 2 > (802) MyriaScreenII > (802) http://myriascreen.com/ > (802) c12c(nc3c(c1)c(c(s3)C(=O)Nc1ccc(cc1)[N+]([O-])=O)N)CCC2 > (802) (3-amino(5,6,7-trihydrocyclopenta[2,1-b]thiopheno[4,5-e]pyridin-2-yl))-N-(4-ni trophenyl)carboxamide > (802) 7 > (802) 4 > (802) 1 > (802) -4.48691558837891 > (802) 3.72918486595154 > (802) 3 > (802) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -2.7800 0.9200 0.0000 C 0 0 0 0 0 0 -2.7800 0.0000 0.0000 C 0 0 0 0 0 0 -1.9800 -0.4600 0.0000 N 0 0 0 0 0 0 -1.1900 0.0000 0.0000 C 0 0 0 0 0 0 -1.1900 0.9200 0.0000 C 0 0 0 0 0 0 -1.9800 1.3700 0.0000 C 0 0 0 0 0 0 0.4000 0.9200 0.0000 C 0 0 0 0 0 0 0.4000 0.0000 0.0000 C 0 0 0 0 0 0 -0.4000 -0.4600 0.0000 S 0 0 0 0 0 0 1.1900 -0.4600 0.0000 C 0 0 0 0 0 0 1.1900 -1.3700 0.0000 O 0 0 0 0 0 0 1.9800 0.0000 0.0000 N 0 0 0 0 0 0 2.7800 -0.4600 0.0000 C 0 0 0 0 0 0 3.5700 0.0000 0.0000 S 0 0 0 0 0 0 4.3600 -0.4600 0.0000 C 0 0 0 0 0 0 4.3600 -1.3700 0.0000 C 0 0 0 0 0 0 2.7800 -1.3700 0.0000 N 0 0 0 0 0 0 1.1900 1.3700 0.0000 N 0 0 0 0 0 0 -3.5700 -0.4600 0.0000 C 0 0 0 0 0 0 -4.3600 0.0000 0.0000 C 0 0 0 0 0 0 -4.3600 0.9200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 21 1 0 2 3 2 0 2 19 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 18 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 20 21 1 0 M END > (803) L224855 > (803) C14H12N4OS2 > (803) 316.407653808594 > (803) > (803) 11 > (803) C > (803) 2 > (803) MyriaScreenII > (803) http://myriascreen.com/ > (803) c12c(nc3c(c1)c(c(s3)C(=O)Nc1sccn1)N)CCC2 > (803) (3-amino(5,6,7-trihydrocyclopenta[2,1-b]thiopheno[4,5-e]pyridin-2-yl))-N-(1,3- thiazol-2-yl)carboxamide > (803) 5 > (803) 4 > (803) 1 > (803) -4.00837755203247 > (803) 2.50399708747864 > (803) 1 > (803) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -1.6700 0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 0.0000 0.0000 C 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 1.4400 0.0000 C 0 0 0 0 0 0 1.6700 0.9600 0.0000 C 0 0 0 0 0 0 1.6700 0.0000 0.0000 C 0 0 0 0 0 0 0.8300 -0.4800 0.0000 S 0 0 0 0 0 0 2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 2.5000 -1.4400 0.0000 O 0 0 0 0 0 0 3.3400 0.0000 0.0000 N 0 0 0 0 0 0 2.5000 1.4400 0.0000 N 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3400 0.0000 0.0000 C 0 0 0 0 0 0 -3.3400 0.9600 0.0000 C 0 0 0 0 0 0 -2.5000 1.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 17 1 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (804) L224944 > (804) C12H13N3OS > (804) 247.320846557617 > (804) > (804) 11 > (804) D > (804) 2 > (804) MyriaScreenII > (804) http://myriascreen.com/ > (804) c12c(nc3c(c1)c(c(s3)C(=O)N)N)CCCC2 > (804) 3-amino-5,6,7,8-tetrahydrothiopheno[2,3-b]quinoline-2-carboxamide > (804) 4 > (804) 4 > (804) 1 > (804) -3.48850846290588 > (804) 2.0973117351532 > (804) 1 > (804) 4 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.3700 1.2200 0.0000 C 0 0 0 0 0 0 -3.3700 0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 -0.2400 0.0000 N 0 0 0 0 0 0 -1.6900 0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 1.2200 0.0000 C 0 0 0 0 0 0 -2.5300 1.7000 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 S 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -1.2200 0.0000 O 0 0 0 0 0 0 1.6900 0.2400 0.0000 N 0 0 0 0 0 0 2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 3.3700 0.2400 0.0000 C 0 0 0 0 0 0 4.2200 -0.2400 0.0000 C 0 0 0 0 0 0 4.2200 -1.2200 0.0000 C 0 0 0 0 0 0 3.3700 -1.7000 0.0000 C 0 0 0 0 0 0 2.5300 -1.2200 0.0000 C 0 0 0 0 0 0 5.0600 -1.7000 0.0000 F 0 0 0 0 0 0 0.8400 1.7000 0.0000 N 0 0 0 0 0 0 -4.2200 -0.2400 0.0000 C 0 0 0 0 0 0 -5.0600 0.2400 0.0000 C 0 0 0 0 0 0 -5.0600 1.2200 0.0000 C 0 0 0 0 0 0 -4.2200 1.7000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 24 1 0 2 3 2 0 2 21 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 20 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (805) L225037 > (805) C18H16FN3OS > (805) 341.409057617188 > (805) > (805) 11 > (805) E > (805) 2 > (805) MyriaScreenII > (805) http://myriascreen.com/ > (805) c12c(nc3c(c1)c(c(s3)C(=O)Nc1ccc(cc1)F)N)CCCC2 > (805) (3-amino(5,6,7,8-tetrahydrothiopheno[2,3-b]quinolin-2-yl))-N-(4-fluorophenyl)c arboxamide > (805) 4 > (805) 4 > (805) 1 > (805) -4.73300790786743 > (805) 4.53631210327148 > (805) 1 > (805) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -2.3000 0.9100 0.0000 C 0 0 0 0 0 0 -2.3100 -0.0600 0.0000 C 0 0 0 0 0 0 -1.4600 -0.5500 0.0000 N 0 0 0 0 0 0 -0.6200 -0.0600 0.0000 C 0 0 0 0 0 0 -0.6200 0.9100 0.0000 C 0 0 0 0 0 0 -1.4600 1.4000 0.0000 C 0 0 0 0 0 0 1.0600 0.9100 0.0000 C 0 0 0 0 0 0 1.0600 -0.0600 0.0000 C 0 0 0 0 0 0 0.2200 -0.5500 0.0000 S 0 0 0 0 0 0 1.9100 -0.5500 0.0000 C 0 0 0 0 0 0 1.9100 -1.5200 0.0000 O 0 0 0 0 0 0 2.7500 -0.0600 0.0000 N 0 0 0 0 0 0 3.5900 -0.5500 0.0000 C 0 0 0 0 0 0 4.4300 -0.0600 0.0000 C 0 0 0 0 0 0 4.4300 0.9100 0.0000 O 0 0 0 0 0 0 3.5900 1.4000 0.0000 C 0 0 0 0 0 0 2.7500 0.9100 0.0000 C 0 0 0 0 0 0 1.9100 1.4000 0.0000 N 0 0 0 0 0 0 -3.0700 -0.6600 0.0000 C 0 0 0 0 0 0 -4.0200 -0.4400 0.0000 C 0 0 0 0 0 0 -4.4300 0.4300 0.0000 C 0 0 0 0 0 0 -4.0100 1.3100 0.0000 C 0 0 0 0 0 0 -3.0600 1.5200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 23 1 0 2 3 2 0 2 19 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 18 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (806) L225169 > (806) C17H21N3O2S > (806) 331.438751220703 > (806) > (806) 11 > (806) F > (806) 2 > (806) MyriaScreenII > (806) http://myriascreen.com/ > (806) c12c(nc3c(c1)c(c(s3)C(=O)N1CCOCC1)N)CCCCC2 > (806) 3-amino(5,6,7,8,9-pentahydrocyclohepta[2,1-b]thiopheno[4,5-e]pyridin-2-yl) mor pholin-4-yl ketone > (806) 5 > (806) 4 > (806) 1 > (806) -4.42553329467773 > (806) 3.10308885574341 > (806) 2 > (806) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -3.1500 1.1600 0.0000 C 0 0 0 0 0 0 -3.1500 0.1800 0.0000 C 0 0 0 0 0 0 -2.3100 -0.3100 0.0000 N 0 0 0 0 0 0 -1.4700 0.1800 0.0000 C 0 0 0 0 0 0 -1.4700 1.1600 0.0000 C 0 0 0 0 0 0 -2.3100 1.6400 0.0000 C 0 0 0 0 0 0 0.2200 1.1600 0.0000 C 0 0 0 0 0 0 0.2200 0.1800 0.0000 C 0 0 0 0 0 0 -0.6200 -0.3100 0.0000 S 0 0 0 0 0 0 1.0700 -0.3100 0.0000 C 0 0 0 0 0 0 1.0700 -1.2800 0.0000 O 0 0 0 0 0 0 1.9100 0.1800 0.0000 N 0 0 0 0 0 0 2.7500 -0.3100 0.0000 C 0 0 0 0 0 0 2.7500 -1.2800 0.0000 C 0 0 0 0 0 0 3.6000 -1.7700 0.0000 C 0 0 0 0 0 0 4.4400 -1.2800 0.0000 C 0 0 0 0 0 0 4.4400 -0.3100 0.0000 C 0 0 0 0 0 0 3.6000 0.1800 0.0000 C 0 0 0 0 0 0 5.2900 -1.7700 0.0000 C 0 0 0 0 0 0 1.0700 1.6400 0.0000 N 0 0 0 0 0 0 -3.9200 -0.4200 0.0000 C 0 0 0 0 0 0 -4.8700 -0.2000 0.0000 C 0 0 0 0 0 0 -5.2900 0.6800 0.0000 C 0 0 0 0 0 0 -4.8600 1.5600 0.0000 C 0 0 0 0 0 0 -3.9100 1.7700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 25 1 0 2 3 2 0 2 21 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 20 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (807) L225304 > (807) C20H21N3OS > (807) 351.472351074219 > (807) > (807) 11 > (807) G > (807) 2 > (807) MyriaScreenII > (807) http://myriascreen.com/ > (807) c12c(nc3c(c1)c(c(s3)C(=O)Nc1ccc(cc1)C)N)CCCCC2 > (807) (3-amino(5,6,7,8,9-pentahydrocyclohepta[2,1-b]thiopheno[4,5-e]pyridin-2-yl))-N -(4-methylphenyl)carboxamide > (807) 4 > (807) 4 > (807) 1 > (807) -5.1683406829834 > (807) 5.47937870025635 > (807) 1 > (807) 3 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -2.4800 0.0000 0.0000 S 0 0 0 0 0 0 -1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.0000 0.0000 S 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 1.4300 0.0000 N 0 0 0 0 0 0 -1.6600 1.4300 0.0000 N 0 0 0 0 0 0 0.8300 0.0000 0.0000 S 0 0 0 0 0 0 1.6600 0.4800 0.0000 C 0 0 0 0 0 0 2.4800 0.0000 0.0000 C 0 0 0 0 0 0 3.3100 0.4800 0.0000 N 0 0 0 0 0 0 4.1400 0.0000 0.0000 C 0 0 0 0 0 0 4.9700 0.4800 0.0000 C 0 0 0 0 0 0 5.8000 0.0000 0.0000 C 0 0 0 0 0 0 5.8000 -0.9600 0.0000 C 0 0 0 0 0 0 4.9700 -1.4300 0.0000 C 0 0 0 0 0 0 4.1400 -0.9600 0.0000 C 0 0 0 0 0 0 7.4500 -0.9600 0.0000 C 0 0 0 0 0 0 7.4500 0.0000 0.0000 N 0 0 0 0 0 0 6.6300 0.4800 0.0000 N 0 0 0 0 0 0 2.4800 -0.9600 0.0000 O 0 0 0 0 0 0 -3.3100 0.4800 0.0000 C 0 0 0 0 0 0 -4.1400 0.0000 0.0000 C 0 0 0 0 0 0 -4.9700 0.4800 0.0000 C 0 0 0 0 0 0 -5.8000 0.0000 0.0000 C 0 0 0 0 0 0 -5.8000 -0.9600 0.0000 C 0 0 0 0 0 0 -4.9700 -1.4300 0.0000 C 0 0 0 0 0 0 -4.1400 -0.9600 0.0000 C 0 0 0 0 0 0 -6.6300 -1.4300 0.0000 O 0 0 0 0 0 0 -7.4500 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 21 1 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 20 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 19 1 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 2 0 18 19 1 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 28 1 0 26 27 2 0 28 29 1 0 M END > (808) L227471 > (808) C19H17N5O2S3 > (808) 443.574493408203 > (808) > (808) 11 > (808) H > (808) 2 > (808) MyriaScreenII > (808) http://myriascreen.com/ > (808) S(c1sc(nn1)SCC(Nc1cc2c(cc1)cn[nH]2)=O)Cc1ccc(cc1)OC > (808) N-(1H-indazol-6-yl)-2-{5-[(4-methoxyphenyl)methylthio](1,3,4-thiadiazol-2-ylth io)}acetamide > (808) 7 > (808) 4 > (808) 5 > (808) -5.22601270675659 > (808) 4.92365550994873 > (808) 2 > (808) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 4.7600 1.7500 0.0000 O 0 0 0 0 0 0 5.6300 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 O 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 O 0 0 0 0 0 0 -4.7600 -1.7500 0.0000 O 0 0 0 0 0 0 -5.6300 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 21 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 19 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 19 20 1 0 22 23 1 0 M END > (809) L232254 > (809) C18H21NO4 > (809) 315.369079589844 > (809) > (809) 11 > (809) A > (809) 3 > (809) MyriaScreenII > (809) http://myriascreen.com/ > (809) c1c(ccc(c1)C(CCNc1c(cc(cc1)OC)OC)=O)OC > (809) 3-[(2,4-dimethoxyphenyl)amino]-1-(4-methoxyphenyl)propan-1-one > (809) 5 > (809) 4 > (809) 5 > (809) -4.41397142410278 > (809) 3.3801736831665 > (809) 4 > (809) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.7900 0.2400 0.0000 C 0 0 0 0 0 0 -3.7900 1.2200 0.0000 C 0 0 0 0 0 0 -2.9500 1.7000 0.0000 C 0 0 0 0 0 0 -2.1100 1.2200 0.0000 C 0 0 0 0 0 0 -2.1100 0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 N 0 0 0 0 0 0 2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 2.9500 0.2400 0.0000 C 0 0 0 0 0 0 3.7900 -0.2400 0.0000 C 0 0 0 0 0 0 3.7900 -1.2200 0.0000 C 0 0 0 0 0 0 2.9500 -1.7000 0.0000 C 0 0 0 0 0 0 2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 4.6300 -1.7000 0.0000 O 0 0 0 0 0 0 5.4800 -1.2200 0.0000 C 0 0 0 0 0 0 2.9500 1.2200 0.0000 O 0 0 0 0 0 0 2.1100 1.7000 0.0000 C 0 0 0 0 0 0 -1.2600 -1.2200 0.0000 O 0 0 0 0 0 0 -5.4800 1.2200 0.0000 O 0 0 0 0 0 0 -5.4800 0.2400 0.0000 C 0 0 0 0 0 0 -4.6300 -0.2400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 21 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 19 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 19 20 1 0 22 23 1 0 23 24 1 0 M END > (810) L232262 > (810) C18H19NO5 > (810) 329.352600097656 > (810) > (810) 11 > (810) B > (810) 3 > (810) MyriaScreenII > (810) http://myriascreen.com/ > (810) c12c(ccc(c1)C(CCNc1c(cc(cc1)OC)OC)=O)OCO2 > (810) 1-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-3-[(2,4-dimethoxyphenyl)amino]propan-1-on e > (810) 6 > (810) 4 > (810) 6 > (810) -4.16352701187134 > (810) 2.57620358467102 > (810) 5 > (810) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 1.2400 -1.6600 0.0000 N 0 0 0 0 0 0 0.4100 -1.1900 0.0000 N 0 0 0 0 0 0 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 2.0600 -0.2400 0.0000 C 0 0 0 0 0 0 2.0600 -1.1900 0.0000 C 0 0 0 0 0 0 2.8800 -1.6600 0.0000 C 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 -1.2300 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0600 0.2400 0.0000 C 0 0 0 0 0 0 -2.0600 1.1900 0.0000 C 0 0 0 0 0 0 -1.2300 1.6600 0.0000 C 0 0 0 0 0 0 -0.4100 1.1900 0.0000 C 0 0 0 0 0 0 -2.8800 1.6600 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 M END > (811) L232998 > (811) C10H9FN2 > (811) 176.193344116211 > (811) > (811) 11 > (811) C > (811) 3 > (811) MyriaScreenII > (811) http://myriascreen.com/ > (811) [nH]1nc(cc1C)c1ccc(cc1)F > (811) 3-(4-fluorophenyl)-5-methylpyrazole > (811) 2 > (811) 4 > (811) 0 > (811) -3.47957897186279 > (811) 2.87552332878113 > (811) 0 > (811) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 4.7600 1.7500 0.0000 F 0 0 0 0 0 0 -1.3000 1.2500 0.0000 O 0 0 0 0 0 0 -4.7600 -1.7500 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 18 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (812) L233137 > (812) C15H13BrFNO > (812) 322.1767578125 > (812) > (812) 11 > (812) D > (812) 3 > (812) MyriaScreenII > (812) http://myriascreen.com/ > (812) c1(ccc(cc1)C(CCNc1ccc(cc1)F)=O)Br > (812) 1-(4-bromophenyl)-3-[(4-fluorophenyl)amino]propan-1-one > (812) 2 > (812) 4 > (812) 3 > (812) -4.48583698272705 > (812) 4.34142971038818 > (812) 1 > (812) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -3.8200 0.4900 0.0000 C 0 0 0 0 0 0 -3.8200 -0.4900 0.0000 C 0 0 0 0 0 0 -2.9700 -0.9800 0.0000 N 0 0 0 0 0 0 -2.1200 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1200 0.4900 0.0000 N 0 0 0 0 0 0 -2.9700 0.9800 0.0000 C 0 0 0 0 0 0 -2.9700 1.9600 0.0000 O 0 0 0 0 0 0 -1.2700 0.9800 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 0.9800 0.0000 C 0 0 0 0 0 0 0.4200 1.9600 0.0000 C 0 0 0 0 0 0 -0.4200 2.4500 0.0000 C 0 0 0 0 0 0 -1.2700 1.9600 0.0000 C 0 0 0 0 0 0 1.2700 2.4500 0.0000 Cl 0 0 0 0 0 0 -1.2700 -0.9800 0.0000 S 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 0.4200 -1.9600 0.0000 O 0 0 0 0 0 0 1.2700 -0.4900 0.0000 N 0 0 0 0 0 0 2.1200 -0.9800 0.0000 C 0 0 0 0 0 0 2.1200 -1.9600 0.0000 C 0 0 0 0 0 0 2.9700 -2.4500 0.0000 C 0 0 0 0 0 0 3.8200 -1.9600 0.0000 C 0 0 0 0 0 0 3.8200 -0.9800 0.0000 C 0 0 0 0 0 0 2.9700 -0.4900 0.0000 C 0 0 0 0 0 0 4.6700 -0.4900 0.0000 O 0 0 0 0 0 0 5.5200 -0.9800 0.0000 C 0 0 0 0 0 0 5.5200 -1.9600 0.0000 O 0 0 0 0 0 0 -4.6700 -0.9800 0.0000 C 0 0 0 0 0 0 -5.5200 -0.4900 0.0000 C 0 0 0 0 0 0 -5.5200 0.4900 0.0000 C 0 0 0 0 0 0 -4.6700 0.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 32 1 0 2 3 1 0 2 29 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 29 30 2 0 30 31 1 0 31 32 2 0 M END > (813) L242454 > (813) C23H16ClN3O4S > (813) 465.916564941406 > (813) > (813) 11 > (813) E > (813) 3 > (813) MyriaScreenII > (813) http://myriascreen.com/ > (813) c12c(nc(n(c1=O)c1ccc(cc1)Cl)SCC(=O)Nc1ccc3c(c1)OCO3)cccc2 > (813) N-(2H-benzo[d]1,3-dioxolen-5-yl)-2-[3-(4-chlorophenyl)-4-oxo(3-hydroquinazolin -2-ylthio)]acetamide > (813) 7 > (813) 4 > (813) 3 > (813) -5.32446146011353 > (813) 4.60465669631958 > (813) 4 > (813) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.0600 1.1900 0.0000 N 0 0 0 0 0 0 -2.0600 0.2400 0.0000 C 0 0 0 0 0 0 -1.2400 -0.2400 0.0000 S 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 1.1900 0.0000 N 0 0 0 0 0 0 0.4100 -0.2400 0.0000 S 0 0 0 0 0 0 1.2400 0.2400 0.0000 C 0 0 0 0 0 0 2.0600 -0.2400 0.0000 C 0 0 0 0 0 0 2.0600 -1.1900 0.0000 O 0 0 0 0 0 0 2.8900 0.2400 0.0000 C 0 0 0 0 0 0 3.7100 -0.2400 0.0000 C 0 0 0 0 0 0 4.5300 0.2400 0.0000 C 0 0 0 0 0 0 4.5300 1.1900 0.0000 C 0 0 0 0 0 0 3.7100 1.6700 0.0000 C 0 0 0 0 0 0 2.8900 1.1900 0.0000 C 0 0 0 0 0 0 6.1800 1.1900 0.0000 O 0 0 0 0 0 0 6.1800 0.2400 0.0000 C 0 0 0 0 0 0 5.3600 -0.2400 0.0000 O 0 0 0 0 0 0 -2.8900 -0.2400 0.0000 S 0 0 0 0 0 0 -3.7100 0.2400 0.0000 C 0 0 0 0 0 0 -4.5300 -0.2400 0.0000 C 0 0 0 0 0 0 -5.3600 0.2400 0.0000 C 0 0 0 0 0 0 -6.1800 -0.2400 0.0000 C 0 0 0 0 0 0 -6.1800 -1.1900 0.0000 C 0 0 0 0 0 0 -5.3600 -1.6700 0.0000 C 0 0 0 0 0 0 -4.5300 -1.1900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (814) L248150 > (814) C18H14N2O3S3 > (814) 402.518829345703 > (814) > (814) 11 > (814) F > (814) 3 > (814) MyriaScreenII > (814) http://myriascreen.com/ > (814) n1c(sc(n1)SCC(=O)c1cc2c(cc1)OCO2)SCc1ccccc1 > (814) 1-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[5-(phenylmethylthio)(1,3,4-thiadiazol- 2-ylthio)]ethan-1-one > (814) 5 > (814) 4 > (814) 6 > (814) -4.78123140335083 > (814) 3.49494528770447 > (814) 3 > (814) 0 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 1.7400 -0.1100 0.0000 N 0 0 0 0 0 0 0.9100 0.3700 0.0000 C 0 0 0 0 0 0 0.9100 1.3300 0.0000 C 0 0 0 0 0 0 2.5700 1.3300 0.0000 C 0 0 0 0 0 0 2.5600 0.3700 0.0000 C 0 0 0 0 0 0 3.3900 -0.1100 0.0000 O 0 0 0 0 0 0 3.4000 1.8100 0.0000 O 0 0 0 0 0 0 0.4300 2.1600 0.0000 C 0 0 0 0 0 0 -0.5300 2.1600 0.0000 C 0 0 0 0 0 0 -1.0100 2.9900 0.0000 C 0 0 0 0 0 0 -1.9600 2.9900 0.0000 C 0 0 0 0 0 0 -2.4400 2.1600 0.0000 C 0 0 0 0 0 0 -1.9600 1.3300 0.0000 C 0 0 0 0 0 0 -1.0100 1.3300 0.0000 C 0 0 0 0 0 0 -3.4000 2.1600 0.0000 F 0 0 0 0 0 0 0.9100 2.9900 0.0000 O 0 0 0 0 0 0 0.0800 -0.1100 0.0000 C 0 0 0 0 0 0 -0.7600 0.3700 0.0000 C 0 0 0 0 0 0 -1.5900 -0.1100 0.0000 C 0 0 0 0 0 0 -1.5900 -1.0700 0.0000 C 0 0 0 0 0 0 -0.7600 -1.5500 0.0000 C 0 0 0 0 0 0 0.0800 -1.0700 0.0000 C 0 0 0 0 0 0 -2.4200 -1.5500 0.0000 C 0 0 0 0 0 0 -3.2500 -1.0700 0.0000 C 0 0 0 0 0 0 -2.4200 -2.5100 0.0000 C 0 0 0 0 0 0 1.7400 -1.0700 0.0000 C 0 0 0 0 0 0 2.5700 -1.5500 0.0000 S 0 0 0 0 0 0 2.5800 -2.5100 0.0000 C 0 0 0 0 0 0 1.7500 -2.9900 0.0000 N 0 0 0 0 0 0 0.9100 -1.5500 0.0000 N 0 0 0 0 0 0 3.4100 -2.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 26 1 0 2 3 1 0 2 17 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 1 0 8 16 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 23 25 1 0 26 27 1 0 26 30 2 0 27 28 1 0 28 29 2 0 28 31 1 0 29 30 1 0 M END > (815) L248312 > (815) C23H20FN3O3S > (815) 437.49462890625 > (815) > (815) 11 > (815) G > (815) 3 > (815) MyriaScreenII > (815) http://myriascreen.com/ > (815) N1(C(C(=C(C1=O)O)C(c1ccc(cc1)F)=O)c1ccc(cc1)C(C)C)c1sc(nn1)C > (815) 4-[(4-fluorophenyl)carbonyl]-3-hydroxy-1-(5-methyl(1,3,4-thiadiazol-2-yl))-5-[ 4-(methylethyl)phenyl]-3-pyrrolin-2-one > (815) 6 > (815) 4 > (815) 2 > (815) -5.18858480453491 > (815) 4.19295787811279 > (815) 3 > (815) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 1.7300 -0.1100 0.0000 N 0 0 0 0 0 0 0.9000 0.3700 0.0000 C 0 0 0 0 0 0 0.9000 1.3200 0.0000 C 0 0 0 0 0 0 2.5600 1.3200 0.0000 C 0 0 0 0 0 0 2.5600 0.3700 0.0000 C 0 0 0 0 0 0 3.3900 -0.1100 0.0000 O 0 0 0 0 0 0 3.3900 1.8000 0.0000 O 0 0 0 0 0 0 0.4300 2.1500 0.0000 C 0 0 0 0 0 0 -0.5300 2.1500 0.0000 C 0 0 0 0 0 0 -1.0100 2.9800 0.0000 C 0 0 0 0 0 0 -1.9600 2.9800 0.0000 C 0 0 0 0 0 0 -2.4300 2.1500 0.0000 C 0 0 0 0 0 0 -1.9600 1.3300 0.0000 C 0 0 0 0 0 0 -1.0100 1.3300 0.0000 C 0 0 0 0 0 0 -3.3900 2.1500 0.0000 C 0 0 0 0 0 0 0.9000 2.9800 0.0000 O 0 0 0 0 0 0 0.0700 -0.1100 0.0000 C 0 0 0 0 0 0 -0.7500 0.3700 0.0000 C 0 0 0 0 0 0 -1.5800 -0.1100 0.0000 C 0 0 0 0 0 0 -1.5800 -1.0700 0.0000 C 0 0 0 0 0 0 -0.7500 -1.5500 0.0000 C 0 0 0 0 0 0 0.0700 -1.0700 0.0000 C 0 0 0 0 0 0 -2.4100 -1.5500 0.0000 C 0 0 0 0 0 0 1.7400 -1.0700 0.0000 C 0 0 0 0 0 0 2.5700 -1.5400 0.0000 S 0 0 0 0 0 0 2.5700 -2.5000 0.0000 C 0 0 0 0 0 0 1.7400 -2.9800 0.0000 N 0 0 0 0 0 0 0.9100 -1.5500 0.0000 N 0 0 0 0 0 0 3.4000 -2.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 24 1 0 2 3 1 0 2 17 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 1 0 8 16 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 24 25 1 0 24 28 2 0 25 26 1 0 26 27 2 0 26 29 1 0 27 28 1 0 M END > (816) L248401 > (816) C22H19N3O3S > (816) 405.477294921875 > (816) > (816) 11 > (816) H > (816) 3 > (816) MyriaScreenII > (816) http://myriascreen.com/ > (816) N1(C(C(=C(C1=O)O)C(c1ccc(cc1)C)=O)c1ccc(cc1)C)c1sc(nn1)C > (816) 3-hydroxy-1-(5-methyl(1,3,4-thiadiazol-2-yl))-5-(4-methylphenyl)-4-[(4-methylp henyl)carbonyl]-3-pyrrolin-2-one > (816) 6 > (816) 4 > (816) 2 > (816) -5.00149726867676 > (816) 3.88718867301941 > (816) 3 > (816) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.2100 0.3700 0.0000 N 0 0 0 0 0 0 -2.2100 -0.5900 0.0000 C 0 0 0 0 0 0 -1.3800 -1.0700 0.0000 N 0 0 0 0 0 0 -0.5400 -0.5900 0.0000 C 0 0 0 0 0 0 -0.5400 0.3700 0.0000 C 0 0 0 0 0 0 -1.3800 0.8500 0.0000 C 0 0 0 0 0 0 -1.3800 1.8100 0.0000 O 0 0 0 0 0 0 1.1200 0.3700 0.0000 N 0 0 0 0 0 0 1.1200 -0.5900 0.0000 C 0 0 0 0 0 0 0.2900 -1.0700 0.0000 N 0 0 0 0 0 0 1.9500 -1.0700 0.0000 N 0 0 0 0 0 0 1.6000 1.2000 0.0000 C 0 0 0 0 0 0 2.5600 1.2000 0.0000 C 0 0 0 0 0 0 3.0400 2.0300 0.0000 C 0 0 0 0 0 0 3.0400 0.3700 0.0000 C 0 0 0 0 0 0 -1.3800 -2.0300 0.0000 C 0 0 0 0 0 0 -3.0400 -1.0700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 17 2 0 3 4 1 0 3 16 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > (817) L248959 > (817) C10H13N5O2 > (817) 235.245727539063 > (817) > (817) 11 > (817) A > (817) 4 > (817) MyriaScreenII > (817) http://myriascreen.com/ > (817) [nH]1c(n(c2c(c1=O)n(c(n2)N)CC(=C)C)C)=O > (817) 8-amino-3-methyl-7-(2-methylprop-2-enyl)-1,3,7-trihydropurine-2,6-dione > (817) 7 > (817) 4 > (817) 2 > (817) -3.02592968940735 > (817) 0.499579071998596 > (817) 2 > (817) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.5200 0.6200 0.0000 N 0 0 0 0 0 0 -2.5200 -0.3600 0.0000 C 0 0 0 0 0 0 -1.6800 -0.8400 0.0000 N 0 0 0 0 0 0 -0.8400 -0.3600 0.0000 C 0 0 0 0 0 0 -0.8400 0.6200 0.0000 C 0 0 0 0 0 0 -1.6800 1.1000 0.0000 C 0 0 0 0 0 0 -1.6800 2.0700 0.0000 O 0 0 0 0 0 0 0.8400 0.6200 0.0000 N 0 0 0 0 0 0 0.8400 -0.3600 0.0000 C 0 0 0 0 0 0 0.0000 -0.8400 0.0000 N 0 0 0 0 0 0 1.6800 -0.8400 0.0000 N 0 0 0 0 0 0 1.6800 -1.8100 0.0000 C 0 0 0 0 0 0 2.5200 -2.3000 0.0000 C 0 0 0 0 0 0 3.3600 -1.8100 0.0000 N 0 0 0 0 0 0 3.3600 -0.8400 0.0000 C 0 0 0 0 0 0 2.5200 -0.3600 0.0000 C 0 0 0 0 0 0 1.3300 1.4600 0.0000 C 0 0 0 0 0 0 2.3000 1.4600 0.0000 C 0 0 0 0 0 0 2.7800 2.3000 0.0000 N 0 0 0 0 0 0 2.7800 0.6200 0.0000 O 0 0 0 0 0 0 -1.6800 -1.8100 0.0000 C 0 0 0 0 0 0 -3.3600 -0.8400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 22 2 0 3 4 1 0 3 21 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 1 0 18 20 2 0 M END > (818) L249033 > (818) C12H17N7O3 > (818) 307.312347412109 > (818) > (818) 11 > (818) B > (818) 4 > (818) MyriaScreenII > (818) http://myriascreen.com/ > (818) [nH]1c(n(c2c(c1=O)n(c(n2)N1CCNCC1)CC(N)=O)C)=O > (818) 2-(3-methyl-2,6-dioxo-8-piperazinyl-1,3,7-trihydropurin-7-yl)acetamide > (818) 10 > (818) 4 > (818) 2 > (818) -2.18866944313049 > (818) -2.93684339523315 > (818) 3 > (818) 4 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.5100 0.6100 0.0000 N 0 0 0 0 0 0 -2.5100 -0.3500 0.0000 C 0 0 0 0 0 0 -1.6800 -0.8400 0.0000 N 0 0 0 0 0 0 -0.8400 -0.3500 0.0000 C 0 0 0 0 0 0 -0.8400 0.6100 0.0000 C 0 0 0 0 0 0 -1.6800 1.1000 0.0000 C 0 0 0 0 0 0 -1.6800 2.0700 0.0000 O 0 0 0 0 0 0 0.8400 0.6100 0.0000 N 0 0 0 0 0 0 0.8400 -0.3500 0.0000 C 0 0 0 0 0 0 0.0000 -0.8400 0.0000 N 0 0 0 0 0 0 1.6800 -0.8400 0.0000 N 0 0 0 0 0 0 1.6800 -1.8100 0.0000 C 0 0 0 0 0 0 2.5100 -2.2900 0.0000 C 0 0 0 0 0 0 2.5100 -0.3500 0.0000 C 0 0 0 0 0 0 3.3500 -0.8400 0.0000 C 0 0 0 0 0 0 1.3200 1.4500 0.0000 C 0 0 0 0 0 0 2.2900 1.4500 0.0000 C 0 0 0 0 0 0 2.7700 2.2900 0.0000 C 0 0 0 0 0 0 2.7700 0.6100 0.0000 C 0 0 0 0 0 0 -1.6800 -1.8100 0.0000 C 0 0 0 0 0 0 -3.3500 -0.8400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 16 17 1 0 17 18 2 0 17 19 1 0 M END > (819) L249149 > (819) C14H21N5O2 > (819) 291.353240966797 > (819) > (819) 11 > (819) C > (819) 4 > (819) MyriaScreenII > (819) http://myriascreen.com/ > (819) [nH]1c(n(c2c(c1=O)n(c(n2)N(CC)CC)CC(=C)C)C)=O > (819) 8-(diethylamino)-3-methyl-7-(2-methylprop-2-enyl)-1,3,7-trihydropurine-2,6-dio ne > (819) 7 > (819) 4 > (819) 4 > (819) -3.85190558433533 > (819) 1.71654582023621 > (819) 2 > (819) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.9500 1.3500 0.0000 N 0 0 0 0 0 0 -2.9500 0.3700 0.0000 C 0 0 0 0 0 0 -2.1100 -0.1100 0.0000 N 0 0 0 0 0 0 -1.2600 0.3700 0.0000 C 0 0 0 0 0 0 -1.2600 1.3500 0.0000 C 0 0 0 0 0 0 -2.1100 1.8300 0.0000 C 0 0 0 0 0 0 -2.1100 2.8100 0.0000 O 0 0 0 0 0 0 0.4200 1.3500 0.0000 N 0 0 0 0 0 0 0.4200 0.3700 0.0000 C 0 0 0 0 0 0 -0.4200 -0.1100 0.0000 N 0 0 0 0 0 0 1.2600 -0.1100 0.0000 N 0 0 0 0 0 0 1.2600 -1.0900 0.0000 C 0 0 0 0 0 0 2.1100 -1.5700 0.0000 C 0 0 0 0 0 0 2.1100 -2.5400 0.0000 C 0 0 0 0 0 0 2.9500 -3.0300 0.0000 C 0 0 0 0 0 0 3.7900 -2.5400 0.0000 C 0 0 0 0 0 0 3.7900 -1.5700 0.0000 C 0 0 0 0 0 0 2.9500 -1.0900 0.0000 C 0 0 0 0 0 0 2.1100 0.3700 0.0000 C 0 0 0 0 0 0 0.9100 2.1900 0.0000 C 0 0 0 0 0 0 1.8800 2.1900 0.0000 C 0 0 0 0 0 0 0.4200 3.0300 0.0000 C 0 0 0 0 0 0 -2.1100 -1.0900 0.0000 C 0 0 0 0 0 0 -3.7900 -0.1100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 23 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 20 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 19 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 1 0 20 22 1 0 M END > (820) L249289 > (820) C17H21N5O2 > (820) 327.38623046875 > (820) > (820) 11 > (820) D > (820) 4 > (820) MyriaScreenII > (820) http://myriascreen.com/ > (820) [nH]1c(n(c2c(c1=O)n(c(n2)N(Cc1ccccc1)C)C(C)C)C)=O > (820) 3-methyl-7-(methylethyl)-8-[methylbenzylamino]-1,3,7-trihydropurine-2,6-dione > (820) 7 > (820) 4 > (820) 2 > (820) -4.19204139709473 > (820) 2.21388292312622 > (820) 2 > (820) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.9600 0.3700 0.0000 N 0 0 0 0 0 0 -2.9600 -0.6000 0.0000 C 0 0 0 0 0 0 -2.1200 -1.0800 0.0000 N 0 0 0 0 0 0 -1.2800 -0.6000 0.0000 C 0 0 0 0 0 0 -1.2800 0.3700 0.0000 C 0 0 0 0 0 0 -2.1200 0.8600 0.0000 C 0 0 0 0 0 0 -2.1200 1.8300 0.0000 O 0 0 0 0 0 0 0.4000 0.3700 0.0000 N 0 0 0 0 0 0 0.4000 -0.6000 0.0000 C 0 0 0 0 0 0 -0.4400 -1.0800 0.0000 N 0 0 0 0 0 0 1.2400 -1.0800 0.0000 N 0 0 0 0 0 0 1.2400 -2.0600 0.0000 O 0 0 0 0 0 0 2.0900 -0.6000 0.0000 O 0 0 0 0 0 0 0.8900 1.2100 0.0000 C 0 0 0 0 0 0 1.8600 1.2100 0.0000 C 0 0 0 0 0 0 2.3500 0.3700 0.0000 C 0 0 0 0 0 0 3.3200 0.3700 0.0000 C 0 0 0 0 0 0 3.8000 1.2100 0.0000 C 0 0 0 0 0 0 3.3200 2.0600 0.0000 C 0 0 0 0 0 0 2.3500 2.0600 0.0000 C 0 0 0 0 0 0 -2.1200 -2.0600 0.0000 C 0 0 0 0 0 0 -3.8000 -1.0800 0.0000 O 0 0 0 0 0 0 -3.8000 0.8600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 1 0 2 22 2 0 3 4 1 0 3 21 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 13 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M CHG 2 11 1 13 -1 M END > (821) L249335 > (821) C14H13N5O4 > (821) 315.288513183594 > (821) > (821) 11 > (821) E > (821) 4 > (821) MyriaScreenII > (821) http://myriascreen.com/ > (821) n1(c(n(c2c(c1=O)n(c(n2)[N+](=O)[O-])Cc1ccccc1)C)=O)C > (821) 1,3-dimethyl-8-nitro-7-benzyl-1,3,7-trihydropurine-2,6-dione > (821) 9 > (821) 4 > (821) 1 > (821) -3.90177655220032 > (821) 1.82977223396301 > (821) 4 > (821) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.2200 0.3700 0.0000 N 0 0 0 0 0 0 -2.2200 -0.5900 0.0000 C 0 0 0 0 0 0 -1.3800 -1.0800 0.0000 N 0 0 0 0 0 0 -0.5500 -0.5900 0.0000 C 0 0 0 0 0 0 -0.5500 0.3700 0.0000 C 0 0 0 0 0 0 -1.3800 0.8500 0.0000 C 0 0 0 0 0 0 -1.3800 1.8200 0.0000 O 0 0 0 0 0 0 1.1200 0.3700 0.0000 N 0 0 0 0 0 0 1.1200 -0.5900 0.0000 C 0 0 0 0 0 0 0.2900 -1.0800 0.0000 N 0 0 0 0 0 0 1.9600 -1.0800 0.0000 N 0 0 0 0 0 0 1.9600 -2.0400 0.0000 C 0 0 0 0 0 0 2.8000 -0.5900 0.0000 C 0 0 0 0 0 0 1.6100 1.2100 0.0000 C 0 0 0 0 0 0 2.5700 1.2100 0.0000 C 0 0 0 0 0 0 3.0500 2.0400 0.0000 N 0 0 0 0 0 0 3.0500 0.3700 0.0000 O 0 0 0 0 0 0 -1.3800 -2.0400 0.0000 C 0 0 0 0 0 0 -3.0500 -1.0800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 19 2 0 3 4 1 0 3 18 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 14 15 1 0 15 16 1 0 15 17 2 0 M END > (822) L249424 > (822) C10H14N6O3 > (822) 266.259796142578 > (822) > (822) 11 > (822) F > (822) 4 > (822) MyriaScreenII > (822) http://myriascreen.com/ > (822) [nH]1c(n(c2c(c1=O)n(c(n2)N(C)C)CC(N)=O)C)=O > (822) 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-1,3,7-trihydropurin-7-yl]acetamide > (822) 9 > (822) 4 > (822) 2 > (822) -2.28657269477844 > (822) -2.14525461196899 > (822) 3 > (822) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.2100 0.3700 0.0000 N 0 0 0 0 0 0 -2.2100 -0.5900 0.0000 C 0 0 0 0 0 0 -1.3800 -1.0700 0.0000 N 0 0 0 0 0 0 -0.5500 -0.5900 0.0000 C 0 0 0 0 0 0 -0.5500 0.3700 0.0000 C 0 0 0 0 0 0 -1.3800 0.8500 0.0000 C 0 0 0 0 0 0 -1.3800 1.8100 0.0000 O 0 0 0 0 0 0 1.1200 0.3700 0.0000 N 0 0 0 0 0 0 1.1200 -0.5900 0.0000 C 0 0 0 0 0 0 0.2900 -1.0700 0.0000 N 0 0 0 0 0 0 1.9600 -1.0700 0.0000 N 0 0 0 0 0 0 2.7900 -0.5900 0.0000 N 0 0 0 0 0 0 1.6000 1.2000 0.0000 C 0 0 0 0 0 0 2.5700 1.2000 0.0000 C 0 0 0 0 0 0 3.0500 2.0400 0.0000 C 0 0 0 0 0 0 3.0500 0.3700 0.0000 C 0 0 0 0 0 0 -1.3800 -2.0400 0.0000 C 0 0 0 0 0 0 -3.0500 -1.0700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 17 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 13 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 14 15 2 0 14 16 1 0 M END > (823) L249459 > (823) C10H14N6O2 > (823) 250.260406494141 > (823) > (823) 11 > (823) G > (823) 4 > (823) MyriaScreenII > (823) http://myriascreen.com/ > (823) [nH]1c(n(c2c(c1=O)n(c(n2)NN)CC(=C)C)C)=O > (823) 8-hydrazino-3-methyl-7-(2-methylprop-2-enyl)-1,3,7-trihydropurine-2,6-dione > (823) 8 > (823) 4 > (823) 2 > (823) -2.80317187309265 > (823) -5.96524542197585E-03 > (823) 2 > (823) 4 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.7100 0.3700 0.0000 N 0 0 0 0 0 0 -2.7100 -0.6000 0.0000 C 0 0 0 0 0 0 -1.8700 -1.0800 0.0000 N 0 0 0 0 0 0 -1.0300 -0.6000 0.0000 C 0 0 0 0 0 0 -1.0300 0.3700 0.0000 C 0 0 0 0 0 0 -1.8700 0.8600 0.0000 C 0 0 0 0 0 0 -1.8700 1.8200 0.0000 O 0 0 0 0 0 0 0.6400 0.3700 0.0000 N 0 0 0 0 0 0 0.6400 -0.6000 0.0000 C 0 0 0 0 0 0 -0.1900 -1.0800 0.0000 N 0 0 0 0 0 0 1.4800 -1.0800 0.0000 N 0 0 0 0 0 0 1.4800 -2.0500 0.0000 O 0 0 0 0 0 0 2.3200 -0.6000 0.0000 O 0 0 0 0 0 0 1.1300 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 1.2100 0.0000 C 0 0 0 0 0 0 2.5800 0.3700 0.0000 O 0 0 0 0 0 0 2.5800 2.0500 0.0000 C 0 0 0 0 0 0 3.5500 2.0500 0.0000 O 0 0 0 0 0 0 -1.8700 -2.0500 0.0000 C 0 0 0 0 0 0 -3.5500 -1.0800 0.0000 O 0 0 0 0 0 0 -3.5500 0.8600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 2 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 M CHG 2 11 1 12 -1 M END > (824) L249904 > (824) C10H13N5O6 > (824) 299.243316650391 > (824) > (824) 11 > (824) H > (824) 4 > (824) MyriaScreenII > (824) http://myriascreen.com/ > (824) n1(c(n(c2c(c1=O)n(c(n2)[N+]([O-])=O)CC(O)CO)C)=O)C > (824) 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-nitro-1,3,7-trihydropurine-2,6-dione > (824) 11 > (824) 4 > (824) 5 > (824) -2.45558524131775 > (824) -1.99044847488403 > (824) 6 > (824) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.8900 -0.2500 0.0000 C 0 0 0 0 0 0 -3.8900 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1600 0.2500 0.0000 C 0 0 0 0 0 0 2.1600 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 3.8900 1.2500 0.0000 C 0 0 0 0 0 0 3.8900 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 4.7600 -0.2500 0.0000 N 0 0 0 0 0 0 5.6300 0.2500 0.0000 O 0 0 0 0 0 0 4.7600 -1.2500 0.0000 O 0 0 0 0 0 0 -1.3000 1.2500 0.0000 O 0 0 0 0 0 0 -4.7600 -1.7500 0.0000 C 0 0 0 0 0 0 -5.6300 -1.2500 0.0000 C 0 0 0 0 0 0 -5.6300 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 0.2600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 20 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 17 19 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M CHG 2 17 1 19 -1 M END > (825) L250430 > (825) C19H16N2O3 > (825) 320.347717285156 > (825) > (825) 11 > (825) A > (825) 5 > (825) MyriaScreenII > (825) http://myriascreen.com/ > (825) c12c(ccc(c1)C(CCNc1cccc(c1)[N+](=O)[O-])=O)cccc2 > (825) 1-(2-naphthyl)-3-[(3-nitrophenyl)amino]propan-1-one > (825) 5 > (825) 4 > (825) 4 > (825) -4.87271499633789 > (825) 4.66617774963379 > (825) 3 > (825) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -4.1600 0.4800 0.0000 C 0 0 0 0 0 0 -4.1600 1.4400 0.0000 C 0 0 0 0 0 0 -2.5000 1.4400 0.0000 C 0 0 0 0 0 0 -2.5000 0.4800 0.0000 C 0 0 0 0 0 0 -3.3300 0.0000 0.0000 S 0 0 0 0 0 0 -1.6600 0.0000 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 S 0 0 0 0 0 0 1.6600 0.0000 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 3.3300 0.0000 0.0000 C 0 0 0 0 0 0 3.3300 -0.9600 0.0000 C 0 0 0 0 0 0 2.5000 -1.4400 0.0000 C 0 0 0 0 0 0 1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 4.1600 -1.4400 0.0000 F 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 17 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (826) L250899 > (826) C13H11FOS2 > (826) 266.360137939453 > (826) > (826) 11 > (826) B > (826) 5 > (826) MyriaScreenII > (826) http://myriascreen.com/ > (826) c1ccc(s1)C(CCSc1ccc(cc1)F)=O > (826) 3-(4-fluorophenylthio)-1-(2-thienyl)propan-1-one > (826) 1 > (826) 4 > (826) 4 > (826) -4.44159603118896 > (826) 4.33265781402588 > (826) 1 > (826) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 1.7500 0.0000 Br 0 0 0 0 0 0 0.0000 1.2500 0.0000 O 0 0 0 0 0 0 -1.7300 1.2500 0.0000 O 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 O 0 0 0 0 0 0 -4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 3 4 2 0 3 17 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 18 19 1 0 M END > (827) L251186 > (827) C15H13BrO3 > (827) 321.17041015625 > (827) > (827) 11 > (827) C > (827) 5 > (827) MyriaScreenII > (827) http://myriascreen.com/ > (827) c1(cc(c(cc1)C(Cc1ccc(cc1)Br)=O)O)OC > (827) 2-(4-bromophenyl)-1-(2-hydroxy-4-methoxyphenyl)ethan-1-one > (827) 3 > (827) 4 > (827) 4 > (827) -4.31330013275146 > (827) 3.96823120117188 > (827) 3 > (827) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.9600 0.3700 0.0000 N 0 0 0 0 0 0 -1.7900 0.8500 0.0000 N 0 0 0 0 0 0 -1.7900 1.8100 0.0000 C 0 0 0 0 0 0 -0.1300 1.8100 0.0000 C 0 0 0 0 0 0 -0.1300 0.8500 0.0000 C 0 0 0 0 0 0 0.7000 0.3700 0.0000 N 0 0 0 0 0 0 0.3500 2.6400 0.0000 C 0 0 0 0 0 0 1.3100 2.6400 0.0000 N 0 0 0 0 0 0 1.7900 3.4800 0.0000 N 0 0 0 0 0 0 -0.1300 3.4800 0.0000 O 0 0 0 0 0 0 -0.9600 -0.5900 0.0000 C 0 0 0 0 0 0 -1.7900 -1.0700 0.0000 C 0 0 0 0 0 0 -1.7900 -2.0300 0.0000 C 0 0 0 0 0 0 -0.9600 -2.5100 0.0000 C 0 0 0 0 0 0 -0.1300 -2.0300 0.0000 C 0 0 0 0 0 0 -0.1300 -1.0700 0.0000 C 0 0 0 0 0 0 -0.9600 -3.4800 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 10 2 0 8 9 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (828) L251550 > (828) C10H10FN5O > (828) 235.220901489258 > (828) > (828) 11 > (828) D > (828) 5 > (828) MyriaScreenII > (828) http://myriascreen.com/ > (828) n1(ncc(c1N)C(NN)=O)c1ccc(cc1)F > (828) 4-???-1-(4-fluorophenyl)pyrazole-5-ylamine > (828) 6 > (828) 4 > (828) 1 > (828) -2.78373217582703 > (828) 0.501410245895386 > (828) 1 > (828) 5 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.1800 0.3700 0.0000 N 0 0 0 0 0 0 -3.0200 0.8600 0.0000 N 0 0 0 0 0 0 -3.0200 1.8300 0.0000 C 0 0 0 0 0 0 -1.3400 1.8300 0.0000 C 0 0 0 0 0 0 -1.3500 0.8600 0.0000 C 0 0 0 0 0 0 -0.5100 0.3700 0.0000 N 0 0 0 0 0 0 -0.8600 2.6700 0.0000 C 0 0 0 0 0 0 -1.3400 3.5100 0.0000 O 0 0 0 0 0 0 0.1100 2.6700 0.0000 C 0 0 0 0 0 0 0.6000 1.8300 0.0000 C 0 0 0 0 0 0 1.5700 1.8300 0.0000 C 0 0 0 0 0 0 2.0500 2.6700 0.0000 C 0 0 0 0 0 0 1.5700 3.5100 0.0000 C 0 0 0 0 0 0 0.6000 3.5100 0.0000 C 0 0 0 0 0 0 3.0200 2.6700 0.0000 Cl 0 0 0 0 0 0 -2.1800 -0.6000 0.0000 C 0 0 0 0 0 0 -3.0200 -1.0800 0.0000 C 0 0 0 0 0 0 -3.0200 -2.0500 0.0000 C 0 0 0 0 0 0 -2.1800 -2.5400 0.0000 C 0 0 0 0 0 0 -1.3400 -2.0500 0.0000 C 0 0 0 0 0 0 -1.3400 -1.0800 0.0000 C 0 0 0 0 0 0 -2.1800 -3.5100 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (829) L251860 > (829) C16H11ClFN3O > (829) 315.734069824219 > (829) > (829) 11 > (829) E > (829) 5 > (829) MyriaScreenII > (829) http://myriascreen.com/ > (829) n1(ncc(c1N)C(=O)c1ccc(cc1)Cl)c1ccc(cc1)F > (829) 5-amino-1-(4-fluorophenyl)pyrazol-4-yl 4-chlorophenyl ketone > (829) 4 > (829) 4 > (829) 1 > (829) -4.41229963302612 > (829) 3.87343549728394 > (829) 1 > (829) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.0000 0.0000 N 0 0 0 0 0 0 -2.1000 0.4900 0.0000 N 0 0 0 0 0 0 -2.1000 1.4600 0.0000 C 0 0 0 0 0 0 -0.4200 1.4600 0.0000 C 0 0 0 0 0 0 -0.4300 0.4900 0.0000 C 0 0 0 0 0 0 0.4100 0.0000 0.0000 N 0 0 0 0 0 0 0.4200 1.9400 0.0000 C 0 0 0 0 0 0 0.4200 2.9100 0.0000 O 0 0 0 0 0 0 1.2600 1.4600 0.0000 C 0 0 0 0 0 0 1.2600 0.4900 0.0000 C 0 0 0 0 0 0 2.1000 0.0000 0.0000 C 0 0 0 0 0 0 2.9400 0.4900 0.0000 C 0 0 0 0 0 0 2.9400 1.4600 0.0000 C 0 0 0 0 0 0 2.1000 1.9400 0.0000 C 0 0 0 0 0 0 2.1000 2.9100 0.0000 Cl 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4500 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4200 0.0000 C 0 0 0 0 0 0 -1.2500 -2.9100 0.0000 C 0 0 0 0 0 0 -2.1000 -2.4300 0.0000 C 0 0 0 0 0 0 -2.1000 -1.4600 0.0000 C 0 0 0 0 0 0 0.4200 -0.9700 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 22 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (830) L252182 > (830) C16H11ClFN3O > (830) 315.734069824219 > (830) > (830) 11 > (830) F > (830) 5 > (830) MyriaScreenII > (830) http://myriascreen.com/ > (830) n1(ncc(c1N)C(=O)c1ccccc1Cl)c1c(cccc1)F > (830) 5-amino-1-(2-fluorophenyl)pyrazol-4-yl 2-chlorophenyl ketone > (830) 4 > (830) 4 > (830) 2 > (830) -4.40169954299927 > (830) 3.84055733680725 > (830) 1 > (830) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.2200 0.0000 0.0000 N 0 0 0 0 0 0 -2.0300 0.4700 0.0000 N 0 0 0 0 0 0 -2.0300 1.4100 0.0000 C 0 0 0 0 0 0 -0.4100 1.4100 0.0000 C 0 0 0 0 0 0 -0.4100 0.4700 0.0000 C 0 0 0 0 0 0 0.4000 0.0000 0.0000 N 0 0 0 0 0 0 0.4100 1.8800 0.0000 C 0 0 0 0 0 0 0.4100 2.8100 0.0000 O 0 0 0 0 0 0 1.2200 1.4100 0.0000 C 0 0 0 0 0 0 1.2200 0.4700 0.0000 C 0 0 0 0 0 0 2.8400 0.4700 0.0000 C 0 0 0 0 0 0 2.8400 1.4100 0.0000 C 0 0 0 0 0 0 2.0300 1.8800 0.0000 O 0 0 0 0 0 0 -1.2200 -0.9400 0.0000 C 0 0 0 0 0 0 -0.4000 -1.4000 0.0000 C 0 0 0 0 0 0 -0.4000 -2.3400 0.0000 C 0 0 0 0 0 0 -1.2100 -2.8100 0.0000 C 0 0 0 0 0 0 -2.0300 -2.3500 0.0000 C 0 0 0 0 0 0 -2.0300 -1.4100 0.0000 C 0 0 0 0 0 0 0.4100 -0.9300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 20 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (831) L252212 > (831) C14H10FN3O2 > (831) 271.250823974609 > (831) > (831) 11 > (831) G > (831) 5 > (831) MyriaScreenII > (831) http://myriascreen.com/ > (831) n1(ncc(c1N)C(=O)c1ccco1)c1c(cccc1)F > (831) 5-amino-1-(2-fluorophenyl)pyrazol-4-yl 2-furyl ketone > (831) 5 > (831) 4 > (831) 2 > (831) -3.80262327194214 > (831) 2.54704189300537 > (831) 2 > (831) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -1.7300 1.2500 0.0000 N 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 O 0 0 0 0 0 0 0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 2.3300 1.4000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (832) L255718 > (832) C10H16ClN3O > (832) 229.709365844727 > (832) > (832) 11 > (832) H > (832) 5 > (832) MyriaScreenII > (832) http://myriascreen.com/ > (832) n1c(nc(c(c1)O)N1CCCCC1)C.Cl > (832) 2-methyl-4-piperidylpyrimidin-5-ol, chloride > (832) 4 > (832) 4 > (832) 1 > (832) -3.57631778717041 > (832) 2.38071966171265 > (832) 1 > (832) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 22 0 0 0 0 0 0 0 0999 V2000 -1.7600 -2.1000 0.0000 S 0 0 0 0 0 0 -2.5700 -1.6300 0.0000 C 0 0 0 0 0 0 -2.5700 -0.6900 0.0000 C 0 0 0 0 0 0 -0.9400 -0.6900 0.0000 C 0 0 0 0 0 0 -0.9600 -1.6300 0.0000 C 0 0 0 0 0 0 -0.2300 -2.2300 0.0000 S 0 0 0 0 0 0 0.6900 -2.0300 0.0000 C 0 0 0 0 0 0 1.1000 -1.1900 0.0000 C 0 0 0 0 0 0 0.7100 -0.3400 0.0000 C 0 0 0 0 0 0 -0.2000 -0.1200 0.0000 C 0 0 0 0 0 0 -0.2000 0.8200 0.0000 N 0 0 0 0 0 0 -1.0200 1.2900 0.0000 C 0 0 0 0 0 0 -1.0200 2.2300 0.0000 N 0 0 0 0 0 0 0.6100 2.2300 0.0000 C 0 0 0 0 0 0 0.6100 1.2900 0.0000 N 0 0 0 0 0 0 1.2400 0.4300 0.0000 C 0 0 0 0 0 0 2.1800 0.3500 0.0000 C 0 0 0 0 0 0 2.5700 -0.5000 0.0000 C 0 0 0 0 0 0 2.0400 -1.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 19 1 0 9 10 1 0 9 16 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (833) L255874 > (833) C14H11N3S2 > (833) 285.3935546875 > (833) > (833) 11 > (833) A > (833) 6 > (833) MyriaScreenII > (833) http://myriascreen.com/ > (833) s1ccc2c1SCc1c(C2n2cncn2)cccc1 > (833) 4-(1,2,4-triazolyl)-4H,9H-benzo[c]thiopheno[3,2-f]thiepin > (833) 3 > (833) 4 > (833) 1 > (833) -4.70009422302246 > (833) 4.71498489379883 > (833) 0 > (833) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -1.7300 1.2500 0.0000 N 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 O 0 0 0 0 0 0 0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 O 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.4600 2.0800 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (834) L255955 > (834) C9H14ClN3O2 > (834) 231.681884765625 > (834) > (834) 11 > (834) B > (834) 6 > (834) MyriaScreenII > (834) http://myriascreen.com/ > (834) n1c(nc(c(c1)O)N1CCOCC1)C.Cl > (834) 2-methyl-4-morpholin-4-ylpyrimidin-5-ol, chloride > (834) 5 > (834) 4 > (834) 1 > (834) -3.03657865524292 > (834) 0.673270642757416 > (834) 2 > (834) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 N 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 O 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 4.3300 1.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.7500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (835) L258865 > (835) C19H13ClN2O > (835) 320.777801513672 > (835) > (835) 11 > (835) C > (835) 6 > (835) MyriaScreenII > (835) http://myriascreen.com/ > (835) c12c(ncn(c1=O)Cc1cccc3c1cccc3)cc(cc2)Cl > (835) 7-chloro-3-(naphthylmethyl)-3-hydroquinazolin-4-one > (835) 3 > (835) 4 > (835) 2 > (835) -4.90622091293335 > (835) 4.48693227767944 > (835) 1 > (835) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 N 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 O 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.0000 0.0000 Cl 0 0 0 0 0 0 0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 0.8700 -2.0000 0.0000 O 0 0 0 0 0 0 1.7300 -1.5000 0.0000 O 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 2 0 16 18 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M CHG 2 16 1 18 -1 M END > (836) L258911 > (836) C15H10ClN3O3 > (836) 315.715515136719 > (836) > (836) 11 > (836) D > (836) 6 > (836) MyriaScreenII > (836) http://myriascreen.com/ > (836) c12c(ncn(c1=O)Cc1c(cccc1Cl)[N+](=O)[O-])cccc2 > (836) 3-[(6-chloro-2-nitrophenyl)methyl]-3-hydroquinazolin-4-one > (836) 6 > (836) 4 > (836) 2 > (836) -4.23410606384277 > (836) 2.9980890750885 > (836) 3 > (836) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.2600 2.0000 0.0000 C 0 0 0 0 0 0 -2.1300 1.5400 0.0000 C 0 0 0 0 0 0 -2.5200 0.7100 0.0000 C 0 0 0 0 0 0 -1.6200 1.0600 0.0000 C 0 0 0 0 0 0 -0.8700 0.6400 0.0000 C 0 0 0 0 0 0 -0.4300 1.5100 0.0000 C 0 0 0 0 0 0 0.4100 2.0000 0.0000 O 0 0 0 0 0 0 -0.3900 -0.2000 0.0000 C 0 0 0 0 0 0 0.5800 -0.2000 0.0000 N 0 0 0 0 0 0 1.0700 0.6400 0.0000 C 0 0 0 0 0 0 2.0400 0.6400 0.0000 C 0 0 0 0 0 0 2.5200 1.4800 0.0000 C 0 0 0 0 0 0 2.0400 2.3200 0.0000 C 0 0 0 0 0 0 1.0700 2.3200 0.0000 C 0 0 0 0 0 0 0.5800 1.4800 0.0000 C 0 0 0 0 0 0 2.5200 3.1600 0.0000 Cl 0 0 0 0 0 0 -1.6200 2.8700 0.0000 C 0 0 0 0 0 0 -2.3000 3.5600 0.0000 C 0 0 0 0 0 0 -0.9300 3.5600 0.0000 C 0 0 0 0 0 0 -0.5700 2.6800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 17 1 0 1 20 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 17 1 0 5 6 1 0 5 8 2 0 6 7 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 1 0 17 19 1 0 M END > (837) L259187 > (837) C17H20ClNO > (837) 289.804626464844 > (837) > (837) 11 > (837) E > (837) 6 > (837) MyriaScreenII > (837) http://myriascreen.com/ > (837) C1C2(C(C(/C(C1)C2(C)C)=C c1ccc(cc1)Cl)=O)C > (837) 3-{[(4-chlorophenyl)amino]methylene}-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one > (837) 2 > (837) 4 > (837) 0 > (837) -4.79993581771851 > (837) 5.08823490142822 > (837) 1 > (837) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 N 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 O 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 O 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 20 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (838) L260487 > (838) C20H18N2O2 > (838) 318.375213623047 > (838) > (838) 11 > (838) F > (838) 6 > (838) MyriaScreenII > (838) http://myriascreen.com/ > (838) c12c(NCN(C1=O)CC(O)c1c3c(ccc1)cccc3)cccc2 > (838) 3-(2-hydroxy-2-naphthylethyl)-1,2,3-trihydroquinazolin-4-one > (838) 4 > (838) 4 > (838) 4 > (838) -4.51540279388428 > (838) 3.50147175788879 > (838) 2 > (838) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -0.3000 5.3100 0.0000 C 0 0 0 0 0 0 -1.2500 5.1400 0.0000 C 0 0 0 0 0 0 -1.5700 4.2300 0.0000 C 0 0 0 0 0 0 -0.9500 3.4900 0.0000 C 0 0 0 0 0 0 0.0000 3.6600 0.0000 C 0 0 0 0 0 0 0.3300 4.5700 0.0000 C 0 0 0 0 0 0 -0.5200 3.9900 0.0000 C 0 0 0 0 0 0 0.4500 2.8100 0.0000 C 0 0 0 0 0 0 -0.2200 2.1100 0.0000 N 0 0 0 0 0 0 -1.0900 2.5400 0.0000 C 0 0 0 0 0 0 -1.9400 2.0800 0.0000 O 0 0 0 0 0 0 -0.0500 1.1700 0.0000 C 0 0 0 0 0 0 0.8500 0.8400 0.0000 C 0 0 0 0 0 0 1.8200 0.8400 0.0000 C 0 0 0 0 0 0 2.3000 0.0000 0.0000 N 0 0 0 0 0 0 3.2700 0.0000 0.0000 C 0 0 0 0 0 0 3.7500 0.8400 0.0000 N 0 0 0 0 0 0 2.3000 1.6700 0.0000 C 0 0 0 0 0 0 -0.7900 0.5400 0.0000 C 0 0 0 0 0 0 -1.7000 0.8700 0.0000 O 0 0 0 0 0 0 -0.6200 -0.4100 0.0000 O 0 0 0 0 0 0 1.4000 2.6800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 8 22 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 19 1 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 1 0 19 21 2 0 M END > (839) L260568 > (839) C15H15N3O4 > (839) 301.301910400391 > (839) > (839) 11 > (839) G > (839) 6 > (839) MyriaScreenII > (839) http://myriascreen.com/ > (839) C1=CC2C3C(C1C2)C(N(C3=O)C(Cc1[nH]cnc1)C(O)=O)=O > (839) 2-(3,5-dioxo-4-azatricyclo[5.2.1.0<2,6>]dec-8-en-4-yl)-3-imidazol-5-ylpropanoi c acid > (839) 7 > (839) 4 > (839) 4 > (839) -3.6125648021698 > (839) 1.84461295604706 > (839) 4 > (839) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 -1.9400 0.0000 C 0 0 0 0 0 0 -0.8400 -2.4300 0.0000 S 0 0 0 0 0 0 0.0000 -1.9400 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 2.5200 -0.4900 0.0000 C 0 0 0 0 0 0 2.5200 0.4900 0.0000 C 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 C 0 0 0 0 0 0 3.3700 0.9700 0.0000 F 0 0 0 0 0 0 -2.5200 -2.4300 0.0000 N 0 0 0 0 0 0 -3.3700 -1.9400 0.0000 C 0 0 0 0 0 0 -3.3700 -0.9700 0.0000 N 0 0 0 0 0 0 -2.5200 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5200 0.4900 0.0000 N 0 0 0 0 0 0 -1.6800 0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 1.9400 0.0000 C 0 0 0 0 0 0 -2.5200 2.4300 0.0000 N 0 0 0 0 0 0 -3.3700 1.9400 0.0000 C 0 0 0 0 0 0 -3.3700 0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (840) L261610 > (840) C16H15FN4S > (840) 314.386474609375 > (840) > (840) 11 > (840) H > (840) 6 > (840) MyriaScreenII > (840) http://myriascreen.com/ > (840) c12c(scc2c2ccc(cc2)F)ncnc1N1CCNCC1 > (840) 5-(4-fluorophenyl)-4-piperazinylthiopheno[2,3-d]pyrimidine > (840) 4 > (840) 4 > (840) 0 > (840) -4.41697406768799 > (840) 3.29867672920227 > (840) 0 > (840) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 0.8400 -1.0900 0.0000 C 0 0 0 0 0 0 -0.0100 -0.6000 0.0000 C 0 0 0 0 0 0 -0.8500 -1.0900 0.0000 C 0 0 0 0 0 0 -0.8500 -2.0700 0.0000 C 0 0 0 0 0 0 -1.6800 -2.5600 0.0000 C 0 0 0 0 0 0 -2.5200 -2.0700 0.0000 C 0 0 0 0 0 0 -2.5200 -1.0900 0.0000 C 0 0 0 0 0 0 -1.6800 -0.6000 0.0000 C 0 0 0 0 0 0 -1.6800 0.3700 0.0000 O 0 0 0 0 0 0 -3.3900 -2.5600 0.0000 C 0 0 0 0 0 0 -3.3700 -3.5600 0.0000 C 0 0 0 0 0 0 -4.2200 -4.0700 0.0000 C 0 0 0 0 0 0 -5.0900 -3.5700 0.0000 C 0 0 0 0 0 0 -5.0900 -2.5600 0.0000 C 0 0 0 0 0 0 -4.2300 -2.0700 0.0000 C 0 0 0 0 0 0 -0.0100 -2.5600 0.0000 N 0 0 0 0 0 0 0.8400 -2.0700 0.0000 C 0 0 0 0 0 0 1.6900 -2.5600 0.0000 C 0 0 0 0 0 0 -0.0200 1.1300 0.0000 C 0 0 0 0 0 0 0.8300 1.6100 0.0000 C 0 0 0 0 0 0 0.8300 2.5900 0.0000 C 0 0 0 0 0 0 -0.0200 3.0700 0.0000 C 0 0 0 0 0 0 -0.8500 2.5900 0.0000 C 0 0 0 0 0 0 -0.8500 1.6100 0.0000 C 0 0 0 0 0 0 -0.0200 4.0700 0.0000 Cl 0 0 0 0 0 0 1.6600 1.1300 0.0000 Cl 0 0 0 0 0 0 1.6900 -0.6000 0.0000 C 0 0 0 0 0 0 2.5300 -1.0800 0.0000 O 0 0 0 0 0 0 3.3700 -0.6000 0.0000 C 0 0 0 0 0 0 4.2400 -1.0800 0.0000 C 0 0 0 0 0 0 5.0900 -0.5700 0.0000 C 0 0 0 0 0 0 1.6900 0.3700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 27 1 0 2 3 1 0 2 19 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 16 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 17 18 1 0 19 20 2 0 19 24 1 0 20 21 1 0 20 26 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 27 28 1 0 27 32 2 0 28 29 1 0 29 30 1 0 30 31 1 0 M END > (841) ST017293 > (841) C26H25Cl2NO3 > (841) 470.394836425781 > (841) > (841) 11 > (841) A > (841) 7 > (841) MyriaScreenII > (841) http://myriascreen.com/ > (841) C=1(C(C=2C(CC(CC2NC1C)c1ccccc1)=O)c1c(cc(cc1)Cl)Cl)C(=O)OCCC > (841) propyl 4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-1,4,6,7,8-pentahydroquin oline-3-carboxylate > (841) 4 > (841) 3 > (841) 5 > (841) -6.36448812484741 > (841) 7.66609859466553 > (841) 3 > (841) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 0.2500 0.4000 0.0000 C 0 0 0 0 0 0 -0.1900 -0.5100 0.0000 C 0 0 0 0 0 0 0.4300 -1.3000 0.0000 C 0 0 0 0 0 0 0.0500 -2.2400 0.0000 C 0 0 0 0 0 0 0.6700 -3.0300 0.0000 C 0 0 0 0 0 0 1.6700 -2.8900 0.0000 C 0 0 0 0 0 0 2.0400 -1.9500 0.0000 C 0 0 0 0 0 0 1.4200 -1.1600 0.0000 C 0 0 0 0 0 0 1.8000 -0.2400 0.0000 Cl 0 0 0 0 0 0 0.2900 -3.9400 0.0000 N 0 0 0 0 0 0 -0.7100 -4.0800 0.0000 O 0 0 0 0 0 0 0.9000 -4.7400 0.0000 O 0 0 0 0 0 0 -1.1600 -0.7400 0.0000 N 0 0 0 0 0 0 -1.9500 -0.1200 0.0000 C 0 0 0 0 0 0 -1.9600 0.8900 0.0000 C 0 0 0 0 0 0 -2.8200 1.3800 0.0000 C 0 0 0 0 0 0 -3.6800 0.8800 0.0000 C 0 0 0 0 0 0 -3.6800 -0.1200 0.0000 C 0 0 0 0 0 0 -2.8100 -0.6300 0.0000 C 0 0 0 0 0 0 -1.1700 1.5000 0.0000 N 0 0 0 0 0 0 -0.2000 1.2800 0.0000 C 0 0 0 0 0 0 0.3500 2.1000 0.0000 C 0 0 0 0 0 0 1.3400 2.0400 0.0000 C 0 0 0 0 0 0 1.7800 1.1500 0.0000 C 0 0 0 0 0 0 1.2200 0.3400 0.0000 C 0 0 0 0 0 0 1.3900 0.0100 0.0000 O 0 0 0 0 0 0 2.2100 2.5400 0.0000 C 0 0 0 0 0 0 1.6000 3.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 21 2 0 1 25 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 2 0 7 8 1 0 8 9 1 0 10 11 2 0 10 12 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 27 1 0 23 28 1 0 24 25 1 0 25 26 2 0 M CHG 2 10 1 12 -1 M END > (842) ST017297 > (842) C21H20ClN3O3 > (842) 397.860931396484 > (842) > (842) 11 > (842) B > (842) 7 > (842) MyriaScreenII > (842) http://myriascreen.com/ > (842) C=12C(Nc3ccccc3NC1CC(CC2=O)(C)C)c1cc([N+]([O-])=O)ccc1Cl > (842) 11-(2-chloro-5-nitrophenyl)-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-benzo[b]ben zo[2,1-f]1,4-diazepin-1-one > (842) 6 > (842) 4 > (842) 1 > (842) -5.04563665390015 > (842) 4.80848550796509 > (842) 3 > (842) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.7300 -1.4800 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5100 0.0000 C 0 0 0 0 0 0 -0.8400 -3.0100 0.0000 C 0 0 0 0 0 0 -2.5700 -2.9900 0.0000 N 0 0 0 0 0 0 -3.4500 -2.4900 0.0000 C 0 0 0 0 0 0 -4.3400 -2.9700 0.0000 O 0 0 0 0 0 0 -3.4300 -1.4800 0.0000 N 0 0 0 0 0 0 -2.5700 -0.9800 0.0000 C 0 0 0 0 0 0 -2.5700 0.0000 0.0000 C 0 0 0 0 0 0 -3.4300 0.5100 0.0000 C 0 0 0 0 0 0 -3.4300 1.5200 0.0000 C 0 0 0 0 0 0 -2.5700 2.0100 0.0000 C 0 0 0 0 0 0 -1.7000 1.5400 0.0000 C 0 0 0 0 0 0 -1.7000 0.5100 0.0000 C 0 0 0 0 0 0 -2.5900 3.0100 0.0000 Cl 0 0 0 0 0 0 -0.8400 -0.9800 0.0000 C 0 0 0 0 0 0 0.0300 -1.4600 0.0000 O 0 0 0 0 0 0 0.9000 -0.9600 0.0000 C 0 0 0 0 0 0 1.7600 -1.4500 0.0000 C 0 0 0 0 0 0 2.6200 -0.9400 0.0000 C 0 0 0 0 0 0 3.4800 -1.4400 0.0000 C 0 0 0 0 0 0 4.3400 -0.9200 0.0000 C 0 0 0 0 0 0 4.3300 0.0700 0.0000 C 0 0 0 0 0 0 3.4500 0.5600 0.0000 C 0 0 0 0 0 0 2.6000 0.0500 0.0000 C 0 0 0 0 0 0 -0.8600 0.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 8 1 0 1 16 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 16 17 1 0 16 26 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (843) ST017338 > (843) C20H19ClN2O3 > (843) 370.835235595703 > (843) > (843) 11 > (843) C > (843) 7 > (843) MyriaScreenII > (843) http://myriascreen.com/ > (843) C1(=C(NC(NC1c1ccc(cc1)Cl)=O)C)C(=O)OCCc1ccccc1 > (843) 2-phenylethyl 6-(4-chlorophenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-car boxylate > (843) 5 > (843) 4 > (843) 4 > (843) -5.18558073043823 > (843) 5.57839918136597 > (843) 3 > (843) 2 $$$$ 12131116032D http://www.chemnavigator.com 35 38 0 0 0 0 0 0 0 0999 V2000 1.6700 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 -0.7400 0.0000 C 0 0 0 0 0 0 0.0200 -1.2200 0.0000 C 0 0 0 0 0 0 0.0200 -2.1900 0.0000 C 0 0 0 0 0 0 -0.8200 -2.6700 0.0000 C 0 0 0 0 0 0 -1.6600 -2.1900 0.0000 C 0 0 0 0 0 0 -1.6600 -1.2200 0.0000 C 0 0 0 0 0 0 -0.8200 -0.7400 0.0000 C 0 0 0 0 0 0 -0.8200 0.2400 0.0000 O 0 0 0 0 0 0 -2.5000 -2.6900 0.0000 C 0 0 0 0 0 0 -3.3300 -2.1900 0.0000 C 0 0 0 0 0 0 -4.1800 -2.6700 0.0000 C 0 0 0 0 0 0 -4.1800 -3.6500 0.0000 C 0 0 0 0 0 0 -3.3200 -4.1500 0.0000 C 0 0 0 0 0 0 -2.5000 -3.6500 0.0000 C 0 0 0 0 0 0 -5.0600 -4.1600 0.0000 Cl 0 0 0 0 0 0 0.8400 -2.6700 0.0000 N 0 0 0 0 0 0 1.6700 -2.1900 0.0000 C 0 0 0 0 0 0 2.5400 -2.6700 0.0000 C 0 0 0 0 0 0 0.8200 1.2300 0.0000 C 0 0 0 0 0 0 1.6600 1.7000 0.0000 C 0 0 0 0 0 0 1.6600 2.6700 0.0000 C 0 0 0 0 0 0 0.8200 3.1700 0.0000 C 0 0 0 0 0 0 -0.0100 2.6700 0.0000 C 0 0 0 0 0 0 -0.0100 1.7000 0.0000 C 0 0 0 0 0 0 -0.8700 3.1700 0.0000 O 0 0 0 0 0 0 -0.8800 4.1600 0.0000 C 0 0 0 0 0 0 2.5000 1.2000 0.0000 O 0 0 0 0 0 0 3.3600 1.7100 0.0000 C 0 0 0 0 0 0 2.5400 -0.7200 0.0000 C 0 0 0 0 0 0 2.5400 0.2400 0.0000 O 0 0 0 0 0 0 3.3600 -1.2100 0.0000 O 0 0 0 0 0 0 4.2100 -0.7300 0.0000 C 0 0 0 0 0 0 4.2300 0.2500 0.0000 C 0 0 0 0 0 0 5.0600 -1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 30 1 0 2 3 1 0 2 20 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 17 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 1 0 18 19 1 0 20 21 1 0 20 25 2 0 21 22 2 0 21 28 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 28 29 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 M END > (844) ST017348 > (844) C28H30ClNO5 > (844) 496.002655029297 > (844) > (844) 11 > (844) D > (844) 7 > (844) MyriaScreenII > (844) http://myriascreen.com/ > (844) C=1(C(C=2C(CC(CC2NC1C)c1ccc(cc1)Cl)=O)c1c(ccc(c1)OC)OC)C(OC(C)C)=O > (844) methylethyl 4-(2,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-1,4,6,7, 8-pentahydroquinoline-3-carboxylate > (844) 6 > (844) 3 > (844) 6 > (844) -6.30624151229858 > (844) 6.97241449356079 > (844) 5 > (844) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.4600 -1.3000 0.0000 C 0 0 0 0 0 0 -0.3700 -0.8200 0.0000 C 0 0 0 0 0 0 -1.2000 -1.3000 0.0000 C 0 0 0 0 0 0 -1.2000 -2.2600 0.0000 C 0 0 0 0 0 0 -2.0400 -2.7400 0.0000 C 0 0 0 0 0 0 -2.8800 -2.2600 0.0000 C 0 0 0 0 0 0 -2.8800 -1.3000 0.0000 C 0 0 0 0 0 0 -2.0400 -0.8200 0.0000 C 0 0 0 0 0 0 -2.0400 0.1400 0.0000 O 0 0 0 0 0 0 -3.8000 -2.5100 0.0000 C 0 0 0 0 0 0 -3.3400 -3.0900 0.0000 C 0 0 0 0 0 0 -0.3700 -2.7400 0.0000 N 0 0 0 0 0 0 0.4600 -2.2600 0.0000 C 0 0 0 0 0 0 1.3100 -2.7600 0.0000 C 0 0 0 0 0 0 -0.3900 1.1600 0.0000 C 0 0 0 0 0 0 0.4500 1.6400 0.0000 C 0 0 0 0 0 0 0.4500 2.6000 0.0000 C 0 0 0 0 0 0 -0.3900 3.0900 0.0000 C 0 0 0 0 0 0 -1.2300 2.6000 0.0000 C 0 0 0 0 0 0 -1.2300 1.6400 0.0000 C 0 0 0 0 0 0 1.2800 1.1600 0.0000 Cl 0 0 0 0 0 0 1.3100 -0.8100 0.0000 C 0 0 0 0 0 0 1.2900 0.1500 0.0000 O 0 0 0 0 0 0 2.1400 0.6400 0.0000 C 0 0 0 0 0 0 2.1300 1.5900 0.0000 C 0 0 0 0 0 0 2.1500 -1.2800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 22 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 10 1 0 6 11 1 0 7 8 1 0 8 9 2 0 12 13 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 21 1 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 1 0 22 26 2 0 23 24 1 0 24 25 1 0 M END > (845) ST017349 > (845) C21H24ClNO3 > (845) 373.879211425781 > (845) > (845) 11 > (845) E > (845) 7 > (845) MyriaScreenII > (845) http://myriascreen.com/ > (845) C=1(C(C=2C(CC(CC2NC1C)(C)C)=O)c1c(Cl)cccc1)C(=O)OCC > (845) ethyl 4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3 -carboxylate > (845) 4 > (845) 4 > (845) 4 > (845) -5.38072919845581 > (845) 5.79906511306763 > (845) 3 > (845) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 1.7100 -0.9800 0.0000 C 0 0 0 0 0 0 1.7100 -1.9900 0.0000 C 0 0 0 0 0 0 2.6000 -2.4900 0.0000 C 0 0 0 0 0 0 0.8400 -2.4900 0.0000 N 0 0 0 0 0 0 -0.0100 -1.9900 0.0000 C 0 0 0 0 0 0 -0.0100 -0.9800 0.0000 C 0 0 0 0 0 0 0.8400 -0.5000 0.0000 C 0 0 0 0 0 0 0.8300 0.5000 0.0000 C 0 0 0 0 0 0 -0.0400 1.0100 0.0000 C 0 0 0 0 0 0 -0.0400 2.0100 0.0000 C 0 0 0 0 0 0 0.8300 2.5000 0.0000 C 0 0 0 0 0 0 1.7100 2.0200 0.0000 C 0 0 0 0 0 0 1.7200 1.0100 0.0000 C 0 0 0 0 0 0 0.8200 3.5000 0.0000 N 0 0 0 0 0 0 -0.0400 3.9900 0.0000 C 0 0 0 0 0 0 1.6900 4.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.9800 0.0000 C 0 0 0 0 0 0 -1.7300 -1.9900 0.0000 C 0 0 0 0 0 0 -0.8700 -2.4900 0.0000 C 0 0 0 0 0 0 -2.6000 -2.5100 0.0000 C 0 0 0 0 0 0 -2.5800 -3.5000 0.0000 C 0 0 0 0 0 0 -3.4400 -4.0000 0.0000 C 0 0 0 0 0 0 -4.3200 -3.5000 0.0000 C 0 0 0 0 0 0 -4.3200 -2.4900 0.0000 C 0 0 0 0 0 0 -3.4600 -1.9900 0.0000 C 0 0 0 0 0 0 -5.1800 -4.0000 0.0000 Cl 0 0 0 0 0 0 -0.8700 0.5100 0.0000 O 0 0 0 0 0 0 2.6000 -0.4800 0.0000 C 0 0 0 0 0 0 2.6000 0.5100 0.0000 O 0 0 0 0 0 0 3.4400 -0.9700 0.0000 O 0 0 0 0 0 0 4.3100 -0.4900 0.0000 C 0 0 0 0 0 0 4.3300 0.5100 0.0000 C 0 0 0 0 0 0 5.1800 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 29 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 20 1 0 6 7 1 0 6 17 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 28 2 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 24 27 1 0 25 26 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 M END > (846) ST017351 > (846) C28H31ClN2O3 > (846) 479.018524169922 > (846) > (846) 11 > (846) F > (846) 7 > (846) MyriaScreenII > (846) http://myriascreen.com/ > (846) C1(=C(NC2=C(C1c1ccc(cc1)N(C)C)C(CC(c1ccc(cc1)Cl)C2)=O)C)C(OC(C)C)=O > (846) methylethyl 4-[4-(dimethylamino)phenyl]-7-(4-chlorophenyl)-2-methyl-5-oxo-1,4, 6,7,8-pentahydroquinoline-3-carboxylate > (846) 5 > (846) 3 > (846) 3 > (846) -6.50518465042114 > (846) 7.58953714370728 > (846) 3 > (846) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 0.7600 0.8500 0.0000 C 0 0 0 0 0 0 1.1700 -0.0700 0.0000 C 0 0 0 0 0 0 0.6800 -0.9400 0.0000 C 0 0 0 0 0 0 1.1700 -1.8000 0.0000 O 0 0 0 0 0 0 -0.3300 -0.9400 0.0000 N 0 0 0 0 0 0 -0.8300 -1.8000 0.0000 N 0 0 0 0 0 0 -1.8200 -1.8000 0.0000 C 0 0 0 0 0 0 -2.3200 -2.6600 0.0000 C 0 0 0 0 0 0 -3.3300 -2.6600 0.0000 C 0 0 0 0 0 0 -3.8300 -1.8000 0.0000 C 0 0 0 0 0 0 -4.8200 -1.8000 0.0000 C 0 0 0 0 0 0 -5.3300 -2.6600 0.0000 C 0 0 0 0 0 0 -4.8200 -3.5300 0.0000 C 0 0 0 0 0 0 -3.8300 -3.5300 0.0000 C 0 0 0 0 0 0 -3.3300 -4.4000 0.0000 C 0 0 0 0 0 0 -2.3200 -4.4000 0.0000 C 0 0 0 0 0 0 -1.8200 -3.5300 0.0000 C 0 0 0 0 0 0 2.1700 0.0400 0.0000 N 0 0 0 0 0 0 2.3800 1.0200 0.0000 N 0 0 0 0 0 0 1.5100 1.5100 0.0000 C 0 0 0 0 0 0 3.2900 1.4200 0.0000 C 0 0 0 0 0 0 3.3900 2.4200 0.0000 C 0 0 0 0 0 0 2.5900 3.0000 0.0000 C 0 0 0 0 0 0 2.6900 4.0000 0.0000 C 0 0 0 0 0 0 3.6000 4.4000 0.0000 C 0 0 0 0 0 0 4.4100 3.8100 0.0000 C 0 0 0 0 0 0 4.3100 2.8300 0.0000 C 0 0 0 0 0 0 5.3300 4.2200 0.0000 Br 0 0 0 0 0 0 -0.2100 1.0500 0.0000 N 0 0 0 0 0 0 -0.8800 0.3100 0.0000 O 0 0 0 0 0 0 -0.5200 2.0100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 20 2 0 1 29 1 0 2 3 1 0 2 18 2 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 26 28 1 0 29 30 2 0 29 31 1 0 M CHG 2 29 1 31 -1 M END > (847) ST017597 > (847) C22H16BrN5O3 > (847) 478.304931640625 > (847) > (847) 11 > (847) G > (847) 7 > (847) MyriaScreenII > (847) http://myriascreen.com/ > (847) c1(c(nn(c1)Cc1cc(Br)ccc1)C(N =C\c1c2c(cccc2)ccc1)=O)[N+]([O-])=O > (847) N-((1E)-2-naphthyl-1-azavinyl){1-[(3-bromophenyl)methyl]-4-nitropyrazol-3-yl}c arboxamide > (847) 8 > (847) 4 > (847) 5 > (847) -5.4609169960022 > (847) 5.28013372421265 > (847) 3 > (847) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -0.5900 0.9200 0.0000 C 0 0 0 0 0 0 -0.1800 0.0000 0.0000 C 0 0 0 0 0 0 -0.6800 -0.8600 0.0000 C 0 0 0 0 0 0 -0.1800 -1.7300 0.0000 O 0 0 0 0 0 0 -1.6800 -0.8600 0.0000 N 0 0 0 0 0 0 -2.1800 -1.7300 0.0000 N 0 0 0 0 0 0 -3.1800 -1.7300 0.0000 C 0 0 0 0 0 0 -3.6800 -2.6000 0.0000 C 0 0 0 0 0 0 -3.6800 -0.8600 0.0000 C 0 0 0 0 0 0 -3.1800 0.0000 0.0000 C 0 0 0 0 0 0 -3.6800 0.8700 0.0000 C 0 0 0 0 0 0 -3.1800 1.7300 0.0000 C 0 0 0 0 0 0 -3.6800 2.6000 0.0000 C 0 0 0 0 0 0 -4.6800 2.6000 0.0000 C 0 0 0 0 0 0 -5.1800 1.7300 0.0000 C 0 0 0 0 0 0 -4.6800 0.8700 0.0000 C 0 0 0 0 0 0 -5.1800 0.0000 0.0000 C 0 0 0 0 0 0 -4.6800 -0.8600 0.0000 C 0 0 0 0 0 0 0.8100 0.1000 0.0000 N 0 0 0 0 0 0 1.0300 1.0800 0.0000 N 0 0 0 0 0 0 0.1600 1.5900 0.0000 C 0 0 0 0 0 0 1.9400 1.4900 0.0000 C 0 0 0 0 0 0 2.7500 0.9000 0.0000 C 0 0 0 0 0 0 2.6400 -0.0900 0.0000 C 0 0 0 0 0 0 3.4500 -0.6800 0.0000 C 0 0 0 0 0 0 4.3600 -0.2800 0.0000 C 0 0 0 0 0 0 4.4700 0.7200 0.0000 C 0 0 0 0 0 0 3.6600 1.3100 0.0000 C 0 0 0 0 0 0 5.1800 -0.8600 0.0000 Br 0 0 0 0 0 0 -1.5600 1.1200 0.0000 N 0 0 0 0 0 0 -2.2400 0.3800 0.0000 O 0 0 0 0 0 0 -1.8700 2.0700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 21 2 0 1 30 1 0 2 3 1 0 2 19 2 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 18 2 0 10 11 2 0 11 12 1 0 11 16 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 29 1 0 27 28 2 0 30 31 2 0 30 32 1 0 M CHG 2 30 1 32 -1 M END > (848) ST017885 > (848) C23H18BrN5O3 > (848) 492.331817626953 > (848) > (848) 11 > (848) H > (848) 7 > (848) MyriaScreenII > (848) http://myriascreen.com/ > (848) c1(c(nn(c1)Cc1ccc(cc1)Br)C(N =C(/c1cc2ccccc2cc1)C)=O)[N+]([O-])=O > (848) N-((1Z)-2-(2-naphthyl)-1-azaprop-1-enyl){1-[(4-bromophenyl)methyl]-4-nitropyra zol-3-yl}carboxamide > (848) 8 > (848) 4 > (848) 4 > (848) -5.60224008560181 > (848) 5.46831178665161 > (848) 3 > (848) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 0.0200 1.7100 0.0000 C 0 0 0 0 0 0 0.4200 0.7900 0.0000 C 0 0 0 0 0 0 -0.0800 -0.0800 0.0000 C 0 0 0 0 0 0 0.4200 -0.9400 0.0000 O 0 0 0 0 0 0 -1.0800 -0.0800 0.0000 N 0 0 0 0 0 0 -1.5700 -0.9400 0.0000 N 0 0 0 0 0 0 -2.5800 -0.9400 0.0000 C 0 0 0 0 0 0 -3.0800 -1.8000 0.0000 C 0 0 0 0 0 0 -4.0800 -1.8000 0.0000 C 0 0 0 0 0 0 -4.5800 -2.6700 0.0000 C 0 0 0 0 0 0 -4.0800 -3.5300 0.0000 C 0 0 0 0 0 0 -4.5800 -4.4000 0.0000 C 0 0 0 0 0 0 -4.0800 -5.2600 0.0000 C 0 0 0 0 0 0 -3.0800 -5.2600 0.0000 C 0 0 0 0 0 0 -2.5800 -4.4000 0.0000 C 0 0 0 0 0 0 -3.0800 -3.5300 0.0000 C 0 0 0 0 0 0 -2.5800 -2.6700 0.0000 C 0 0 0 0 0 0 1.4100 0.9000 0.0000 N 0 0 0 0 0 0 1.6300 1.8800 0.0000 N 0 0 0 0 0 0 0.7600 2.3700 0.0000 C 0 0 0 0 0 0 2.5400 2.2900 0.0000 C 0 0 0 0 0 0 2.6400 3.2800 0.0000 C 0 0 0 0 0 0 1.8300 3.8700 0.0000 C 0 0 0 0 0 0 1.9400 4.8600 0.0000 C 0 0 0 0 0 0 2.8600 5.2600 0.0000 C 0 0 0 0 0 0 3.6600 4.6800 0.0000 C 0 0 0 0 0 0 3.5500 3.6800 0.0000 C 0 0 0 0 0 0 4.5800 5.0900 0.0000 Br 0 0 0 0 0 0 -0.9600 1.9100 0.0000 N 0 0 0 0 0 0 -1.6400 1.1700 0.0000 O 0 0 0 0 0 0 -1.2700 2.8700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 20 2 0 1 29 1 0 2 3 1 0 2 18 2 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 17 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 16 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 26 28 1 0 29 30 2 0 29 31 1 0 M CHG 2 29 1 31 -1 M END > (849) ST017950 > (849) C22H16BrN5O3 > (849) 478.304931640625 > (849) > (849) 11 > (849) A > (849) 8 > (849) MyriaScreenII > (849) http://myriascreen.com/ > (849) c1(c(nn(c1)Cc1cc(Br)ccc1)C(N =C\c1cc2ccccc2cc1)=O)[N+]([O-])=O > (849) N-((1E)-2-(2-naphthyl)-1-azavinyl){1-[(3-bromophenyl)methyl]-4-nitropyrazol-3- yl}carboxamide > (849) 8 > (849) 4 > (849) 5 > (849) -5.4593186378479 > (849) 5.27353382110596 > (849) 3 > (849) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 36 0 0 0 0 0 0 0 0999 V2000 -2.1600 -3.0700 0.0000 C 0 0 0 0 0 0 -3.1500 -2.8500 0.0000 C 0 0 0 0 0 0 -3.6700 -3.7200 0.0000 C 0 0 0 0 0 0 -2.9900 -4.5000 0.0000 C 0 0 0 0 0 0 -3.0900 -5.3400 0.0000 C 0 0 0 0 0 0 -3.9500 -5.8500 0.0000 C 0 0 0 0 0 0 -4.9200 -5.4200 0.0000 C 0 0 0 0 0 0 -5.1700 -4.4400 0.0000 C 0 0 0 0 0 0 -4.5300 -3.6700 0.0000 C 0 0 0 0 0 0 -2.0700 -4.0800 0.0000 S 0 0 0 0 0 0 -3.5600 -1.9100 0.0000 C 0 0 0 0 0 0 -2.9600 -1.0900 0.0000 O 0 0 0 0 0 0 -3.3700 -0.1600 0.0000 C 0 0 0 0 0 0 -2.7700 0.6500 0.0000 C 0 0 0 0 0 0 -4.5700 -1.8000 0.0000 O 0 0 0 0 0 0 -1.3900 -2.4100 0.0000 N 0 0 0 0 0 0 -0.4600 -2.7100 0.0000 C 0 0 0 0 0 0 0.3100 -2.0600 0.0000 C 0 0 0 0 0 0 0.1000 -1.0700 0.0000 N 0 0 0 0 0 0 0.8500 -0.4100 0.0000 C 0 0 0 0 0 0 0.6600 0.5700 0.0000 C 0 0 0 0 0 0 1.4100 1.2300 0.0000 C 0 0 0 0 0 0 1.2100 2.2100 0.0000 N 0 0 0 0 0 0 1.9700 2.8700 0.0000 C 0 0 0 0 0 0 2.9100 2.5700 0.0000 C 0 0 0 0 0 0 3.6500 3.2200 0.0000 C 0 0 0 0 0 0 3.4700 4.2000 0.0000 C 0 0 0 0 0 0 2.5200 4.5300 0.0000 C 0 0 0 0 0 0 1.7700 3.8700 0.0000 C 0 0 0 0 0 0 4.2200 4.8600 0.0000 N 0 0 0 0 0 0 4.0300 5.8500 0.0000 O 0 0 0 0 0 0 5.1700 4.5500 0.0000 O 0 0 0 0 0 0 1.2600 -2.3700 0.0000 S 0 0 0 0 0 0 -0.2500 -3.7000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 10 1 0 1 16 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 1 0 16 17 1 0 17 18 1 0 17 34 2 0 18 19 1 0 18 33 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 27 30 1 0 28 29 2 0 30 31 2 0 30 32 1 0 M CHG 2 30 1 32 -1 M END > (850) ST018266 > (850) C23H28N4O5S2 > (850) 504.631286621094 > (850) > (850) 11 > (850) B > (850) 8 > (850) MyriaScreenII > (850) http://myriascreen.com/ > (850) c1(c(c2CCCCCc2s1)C(=O)OCC)NC(C(=S)NCCCNc1ccc([N+]([O-])=O)cc1)=O > (850) ethyl 2-[2-({3-[(4-nitrophenyl)amino]propyl}amino)-2-thioxoacetylamino]-4,5,6, 7,8-pentahydrocyclohepta[2,1-b]thiophene-3-carboxylate > (850) 9 > (850) 3 > (850) 8 > (850) -5.59321784973145 > (850) 5.17634201049805 > (850) 5 > (850) 3 $$$$ 12131116032D http://www.chemnavigator.com 38 42 0 0 0 0 0 0 0 0999 V2000 5.0500 -0.1600 0.0000 C 0 0 0 0 0 0 4.8200 0.8000 0.0000 C 0 0 0 0 0 0 3.9000 1.1400 0.0000 C 0 0 0 0 0 0 3.1400 0.4700 0.0000 C 0 0 0 0 0 0 3.3300 -0.4800 0.0000 C 0 0 0 0 0 0 4.3000 -0.8200 0.0000 C 0 0 0 0 0 0 2.6900 -1.2600 0.0000 N 0 0 0 0 0 0 1.7000 -1.2300 0.0000 C 0 0 0 0 0 0 1.0900 -0.4200 0.0000 C 0 0 0 0 0 0 1.3500 0.5300 0.0000 C 0 0 0 0 0 0 0.6600 1.2300 0.0000 C 0 0 0 0 0 0 -0.3000 1.1600 0.0000 C 0 0 0 0 0 0 -0.6800 2.0900 0.0000 C 0 0 0 0 0 0 0.0500 2.7100 0.0000 C 0 0 0 0 0 0 -0.1000 3.7100 0.0000 C 0 0 0 0 0 0 0.7200 4.3000 0.0000 C 0 0 0 0 0 0 0.6000 5.3000 0.0000 C 0 0 0 0 0 0 -0.3400 5.7200 0.0000 C 0 0 0 0 0 0 -1.1400 5.0900 0.0000 C 0 0 0 0 0 0 -1.0100 4.1000 0.0000 C 0 0 0 0 0 0 1.4100 5.9400 0.0000 N 0 0 0 0 0 0 2.3300 5.5200 0.0000 O 0 0 0 0 0 0 1.2900 6.9300 0.0000 O 0 0 0 0 0 0 0.9100 2.2100 0.0000 O 0 0 0 0 0 0 2.2400 0.9600 0.0000 N 0 0 0 0 0 0 2.2400 1.9500 0.0000 C 0 0 0 0 0 0 3.1100 2.4300 0.0000 C 0 0 0 0 0 0 2.6200 3.3000 0.0000 F 0 0 0 0 0 0 3.5900 1.5700 0.0000 F 0 0 0 0 0 0 3.9700 2.9200 0.0000 F 0 0 0 0 0 0 1.9300 2.1300 0.0000 O 0 0 0 0 0 0 0.1200 -0.5600 0.0000 C 0 0 0 0 0 0 -0.2800 -1.4800 0.0000 C 0 0 0 0 0 0 0.3400 -2.2700 0.0000 C 0 0 0 0 0 0 -0.3600 -3.0200 0.0000 C 0 0 0 0 0 0 1.3300 -2.1200 0.0000 C 0 0 0 0 0 0 0.4800 -3.3000 0.0000 C 0 0 0 0 0 0 -0.4800 0.2300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 25 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 36 1 0 9 10 1 0 9 32 1 0 10 11 1 0 10 25 1 0 11 12 2 0 11 24 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 24 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 17 21 1 0 18 19 2 0 19 20 1 0 21 22 2 0 21 23 1 0 25 26 1 0 26 27 1 0 26 31 2 0 27 28 1 0 27 29 1 0 27 30 1 0 32 33 1 0 32 38 2 0 33 34 1 0 34 35 1 0 34 36 1 0 34 37 1 0 M CHG 2 21 1 23 -1 M END > (851) ST018363 > (851) C27H22F3N3O5 > (851) 525.484130859375 > (851) > (851) 11 > (851) C > (851) 8 > (851) MyriaScreenII > (851) http://myriascreen.com/ > (851) c1ccc2N(C(C3=C(CC(CC3=O)(C)C)Nc2c1)c1oc(c2cc([N+]([O-])=O)ccc2)cc1)C(C(F)(F)F)=O > (851) 3,3-dimethyl-11-[5-(3-nitrophenyl)(2-furyl)]-10-(2,2,2-trifluoroacetyl)-2,3,4- trihydro-5H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one > (851) 8 > (851) 3 > (851) 2 > (851) -5.87101936340332 > (851) 5.79022836685181 > (851) 5 > (851) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 1.2700 2.0700 0.0000 C 0 0 0 0 0 0 0.9500 3.0400 0.0000 C 0 0 0 0 0 0 -0.0300 3.0100 0.0000 N 0 0 0 0 0 0 -0.3500 2.1000 0.0000 C 0 0 0 0 0 0 -1.3000 1.8500 0.0000 C 0 0 0 0 0 0 0.4600 1.4900 0.0000 N 0 0 0 0 0 0 0.4600 0.5000 0.0000 C 0 0 0 0 0 0 -0.4000 -0.0100 0.0000 C 0 0 0 0 0 0 -1.2700 0.5000 0.0000 O 0 0 0 0 0 0 -2.1400 -0.0100 0.0000 C 0 0 0 0 0 0 -3.0000 0.5000 0.0000 O 0 0 0 0 0 0 -2.1400 -1.0100 0.0000 N 0 0 0 0 0 0 -1.2700 -1.5300 0.0000 C 0 0 0 0 0 0 -0.4000 -1.0100 0.0000 C 0 0 0 0 0 0 0.4600 -1.5300 0.0000 C 0 0 0 0 0 0 0.4600 -2.5400 0.0000 C 0 0 0 0 0 0 -0.4000 -3.0400 0.0000 C 0 0 0 0 0 0 -1.2700 -2.5400 0.0000 C 0 0 0 0 0 0 -2.1400 -3.0400 0.0000 C 0 0 0 0 0 0 2.2100 1.7500 0.0000 N 0 0 0 0 0 0 3.0000 2.3400 0.0000 O 0 0 0 0 0 0 2.4800 0.7800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 2 0 20 22 1 0 M CHG 2 20 1 22 -1 M END > (852) ST018430 > (852) C14H16N4O4 > (852) 304.305603027344 > (852) > (852) 11 > (852) D > (852) 8 > (852) MyriaScreenII > (852) http://myriascreen.com/ > (852) c1(n(c(C)nc1)CCOC(Nc1c(C)cccc1)=O)[N+]([O-])=O > (852) [2-(2-methyl-5-nitroimidazolyl)ethoxy]-N-(2-methylphenyl)carboxamide > (852) 8 > (852) 4 > (852) 4 > (852) -4.10449028015137 > (852) 2.82132291793823 > (852) 4 > (852) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.9000 0.0000 C 0 0 0 0 0 0 -1.6900 0.4000 0.0000 C 0 0 0 0 0 0 -1.8100 -0.6000 0.0000 N 0 0 0 0 0 0 -2.7100 -0.9900 0.0000 C 0 0 0 0 0 0 -3.5100 -0.4000 0.0000 C 0 0 0 0 0 0 -2.8300 -1.9900 0.0000 O 0 0 0 0 0 0 -2.4200 1.0800 0.0000 N 0 0 0 0 0 0 -2.0100 1.9900 0.0000 O 0 0 0 0 0 0 -1.0300 1.9000 0.0000 N 0 0 0 0 0 0 0.0300 0.4000 0.0000 N 0 0 0 0 0 0 0.9000 0.9000 0.0000 C 0 0 0 0 0 0 1.7800 0.4000 0.0000 C 0 0 0 0 0 0 1.7800 -0.6000 0.0000 C 0 0 0 0 0 0 2.6500 -1.1000 0.0000 C 0 0 0 0 0 0 3.5100 -0.6000 0.0000 C 0 0 0 0 0 0 3.5100 0.4000 0.0000 C 0 0 0 0 0 0 2.6500 0.9000 0.0000 C 0 0 0 0 0 0 2.6500 1.9000 0.0000 Cl 0 0 0 0 0 0 0.9000 1.9200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 2 7 2 0 3 4 1 0 4 5 1 0 4 6 2 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 19 2 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 M END > (853) ST018441 > (853) C11H9ClN4O3 > (853) 280.670318603516 > (853) > (853) 11 > (853) E > (853) 8 > (853) MyriaScreenII > (853) http://myriascreen.com/ > (853) c1(c(non1)NC(=O)C)NC(c1c(Cl)cccc1)=O > (853) N-{4-[(2-chlorophenyl)carbonylamino]-1,2,5-oxadiazol-3-yl}acetamide > (853) 7 > (853) 4 > (853) 1 > (853) -3.01564717292786 > (853) 0.285953462123871 > (853) 3 > (853) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -1.3300 -0.1300 0.0000 C 0 0 0 0 0 0 -2.3200 0.0500 0.0000 C 0 0 0 0 0 0 -2.6700 0.9900 0.0000 N 0 0 0 0 0 0 -2.1100 1.8100 0.0000 C 0 0 0 0 0 0 -2.6700 2.6200 0.0000 N 0 0 0 0 0 0 -3.6000 2.3200 0.0000 C 0 0 0 0 0 0 -3.6000 1.3100 0.0000 C 0 0 0 0 0 0 -0.9900 -1.0700 0.0000 O 0 0 0 0 0 0 0.0000 -1.2300 0.0000 C 0 0 0 0 0 0 0.6400 -0.4500 0.0000 C 0 0 0 0 0 0 1.6300 -0.6100 0.0000 C 0 0 0 0 0 0 2.0000 -1.5500 0.0000 C 0 0 0 0 0 0 2.9900 -1.7100 0.0000 C 0 0 0 0 0 0 3.3600 -2.6200 0.0000 O 0 0 0 0 0 0 3.6000 -0.9100 0.0000 O 0 0 0 0 0 0 1.3300 -2.3500 0.0000 C 0 0 0 0 0 0 0.3500 -2.1600 0.0000 C 0 0 0 0 0 0 -1.4800 2.3600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 8 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 17 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 16 1 0 13 14 1 0 13 15 2 0 16 17 2 0 M END > (854) ST018473 > (854) C12H13ClN2O3 > (854) 268.699584960938 > (854) > (854) 11 > (854) F > (854) 8 > (854) MyriaScreenII > (854) http://myriascreen.com/ > (854) C(Oc1ccc(C(=O)O)cc1)Cn1cncc1.Cl > (854) 4-(2-imidazolylethoxy)benzoic acid, chloride > (854) 5 > (854) 4 > (854) 4 > (854) -3.90918874740601 > (854) 3.06608271598816 > (854) 3 > (854) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 0.8600 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0100 0.0000 C 0 0 0 0 0 0 -0.8600 0.5000 0.0000 C 0 0 0 0 0 0 -0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.9800 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.0100 -2.0100 0.0000 C 0 0 0 0 0 0 0.0400 2.0100 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 1 0 4 10 2 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 M END > (855) ST018503 > (855) C8H11NO > (855) 137.18147277832 > (855) > (855) 11 > (855) G > (855) 8 > (855) MyriaScreenII > (855) http://myriascreen.com/ > (855) Cc1n(c(cc(=O)c1)C)C > (855) 1,2,6-trimethylhydropyridin-4-one > (855) 2 > (855) 4 > (855) 0 > (855) -3.00273275375366 > (855) 1.18847763538361 > (855) 1 > (855) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -5.0100 0.6700 0.0000 C 0 0 0 0 0 0 -4.4500 1.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.4200 0.0000 C 0 0 0 0 0 0 -3.0000 0.5300 0.0000 C 0 0 0 0 0 0 -2.0200 0.2600 0.0000 C 0 0 0 0 0 0 -1.2300 0.8700 0.0000 N 0 0 0 0 0 0 -0.2900 0.5000 0.0000 N 0 0 0 0 0 0 0.5000 1.1200 0.0000 C 0 0 0 0 0 0 1.4100 0.7300 0.0000 C 0 0 0 0 0 0 1.5100 -0.2400 0.0000 C 0 0 0 0 0 0 2.4400 -0.6500 0.0000 C 0 0 0 0 0 0 3.2600 -0.0400 0.0000 C 0 0 0 0 0 0 3.1200 0.9500 0.0000 C 0 0 0 0 0 0 2.2000 1.3100 0.0000 C 0 0 0 0 0 0 4.2000 -0.3900 0.0000 N 0 0 0 0 0 0 5.0100 0.1900 0.0000 O 0 0 0 0 0 0 4.4400 -1.3800 0.0000 O 0 0 0 0 0 0 0.3700 2.0800 0.0000 O 0 0 0 0 0 0 -2.0200 -0.7100 0.0000 O 0 0 0 0 0 0 -2.9400 -1.0800 0.0000 C 0 0 0 0 0 0 -3.5400 -0.2800 0.0000 C 0 0 0 0 0 0 -4.5800 -0.2300 0.0000 C 0 0 0 0 0 0 -3.2100 -2.0800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 22 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 21 2 0 5 6 1 0 5 19 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 2 0 15 17 1 0 19 20 1 0 20 21 1 0 20 23 2 0 21 22 1 0 M CHG 2 15 1 17 -1 M END > (856) ST018590 > (856) C15H11N3O5 > (856) 313.269561767578 > (856) > (856) 11 > (856) H > (856) 8 > (856) MyriaScreenII > (856) http://myriascreen.com/ > (856) c1cc2C(OC(c2cc1)NNC(c1ccc([N+]([O-])=O)cc1)=O)=O > (856) (4-nitrophenyl)-N-[(3-oxohydroisobenzofuranyl)amino]carboxamide > (856) 8 > (856) 4 > (856) 2 > (856) -3.84978318214417 > (856) 2.64582514762878 > (856) 5 > (856) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 4.9400 -2.4700 0.0000 C 0 0 0 0 0 0 4.7700 -1.4900 0.0000 O 0 0 0 0 0 0 3.8300 -1.1400 0.0000 C 0 0 0 0 0 0 3.0700 -1.7800 0.0000 C 0 0 0 0 0 0 2.1300 -1.4300 0.0000 C 0 0 0 0 0 0 1.9600 -0.4500 0.0000 C 0 0 0 0 0 0 2.7300 0.1900 0.0000 C 0 0 0 0 0 0 3.6700 -0.1400 0.0000 C 0 0 0 0 0 0 1.0300 -0.1000 0.0000 N 0 0 0 0 0 0 0.2000 -0.6500 0.0000 C 0 0 0 0 0 0 -0.1600 -1.5900 0.0000 C 0 0 0 0 0 0 -1.1700 -1.5200 0.0000 S 0 0 0 0 0 0 -1.4200 -0.5800 0.0000 C 0 0 0 0 0 0 -0.5900 -0.0300 0.0000 C 0 0 0 0 0 0 -0.5500 0.9700 0.0000 O 0 0 0 0 0 0 -1.3900 1.5100 0.0000 C 0 0 0 0 0 0 -2.2800 1.0400 0.0000 C 0 0 0 0 0 0 -3.1200 1.5800 0.0000 C 0 0 0 0 0 0 -4.0100 1.1200 0.0000 C 0 0 0 0 0 0 -4.0600 0.1200 0.0000 C 0 0 0 0 0 0 -3.2000 -0.4200 0.0000 C 0 0 0 0 0 0 -2.3200 0.0500 0.0000 C 0 0 0 0 0 0 -4.9400 -0.3400 0.0000 F 0 0 0 0 0 0 -1.3500 2.5100 0.0000 O 0 0 0 0 0 0 -2.1400 -1.7300 0.0000 O 0 0 0 0 0 0 -1.3900 -2.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 1 0 12 25 2 0 12 26 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 24 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (857) ST018649 > (857) C18H18FNO5S > (857) 379.409057617188 > (857) > (857) 11 > (857) A > (857) 9 > (857) MyriaScreenII > (857) http://myriascreen.com/ > (857) COc1ccc(NC2CS(CC2OC(c2ccc(cc2)F)=O)(=O)=O)cc1 > (857) 4-[(4-methoxyphenyl)amino]-1,1-dioxothiolan-3-yl 4-fluorobenzoate > (857) 6 > (857) 4 > (857) 3 > (857) -4.13099908828735 > (857) 1.90224635601044 > (857) 5 > (857) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 0.8600 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5200 0.0000 C 0 0 0 0 0 0 -0.0100 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5200 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.0100 0.9900 0.0000 C 0 0 0 0 0 0 -1.7300 0.9900 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 1.7300 1.0000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 M END > (858) ST018671 > (858) C8H11NO > (858) 137.18147277832 > (858) > (858) 11 > (858) B > (858) 9 > (858) MyriaScreenII > (858) http://myriascreen.com/ > (858) c1(c(cc(c(c1)C)C)O)N > (858) 2-amino-4,5-dimethylphenol > (858) 2 > (858) 4 > (858) 1 > (858) -3.06756043434143 > (858) 2.13027548789978 > (858) 1 > (858) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -0.6100 0.0100 0.0000 C 0 0 0 0 0 0 0.3800 0.0100 0.0000 C 0 0 0 0 0 0 0.8800 -0.8600 0.0000 C 0 0 0 0 0 0 1.8800 -0.8600 0.0000 C 0 0 0 0 0 0 2.3800 0.0100 0.0000 C 0 0 0 0 0 0 1.8800 0.8700 0.0000 C 0 0 0 0 0 0 0.8800 0.8700 0.0000 C 0 0 0 0 0 0 3.3800 0.0200 0.0000 O 0 0 0 0 0 0 3.8900 -0.8600 0.0000 C 0 0 0 0 0 0 -1.2100 -0.8100 0.0000 N 0 0 0 0 0 0 -2.1700 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.0400 1.0000 0.0000 C 0 0 0 0 0 0 -3.8900 0.5000 0.0000 C 0 0 0 0 0 0 -3.8900 -0.4900 0.0000 C 0 0 0 0 0 0 -3.0400 -1.0000 0.0000 C 0 0 0 0 0 0 -1.2100 0.8200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 17 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (859) ST018701 > (859) C14H12N2O > (859) 224.262161254883 > (859) > (859) 11 > (859) C > (859) 9 > (859) MyriaScreenII > (859) http://myriascreen.com/ > (859) c1(nc2ccccc2[nH]1)c1ccc(cc1)OC > (859) 1-benzimidazol-2-yl-4-methoxybenzene > (859) 3 > (859) 4 > (859) 0 > (859) -4.21928310394287 > (859) 4.03118133544922 > (859) 1 > (859) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.3600 0.5000 0.0000 C 0 0 0 0 0 0 -0.3600 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2300 -1.0000 0.0000 O 0 0 0 0 0 0 0.5100 -0.9900 0.0000 N 0 0 0 0 0 0 1.3700 -0.4800 0.0000 C 0 0 0 0 0 0 2.2400 -0.9800 0.0000 C 0 0 0 0 0 0 3.1500 -0.5700 0.0000 C 0 0 0 0 0 0 3.8200 -1.3100 0.0000 C 0 0 0 0 0 0 3.3200 -2.1800 0.0000 C 0 0 0 0 0 0 2.3500 -1.9800 0.0000 O 0 0 0 0 0 0 -1.2300 1.0000 0.0000 C 0 0 0 0 0 0 -2.0900 0.5000 0.0000 C 0 0 0 0 0 0 -2.0900 -0.5100 0.0000 C 0 0 0 0 0 0 -2.9600 -1.0100 0.0000 C 0 0 0 0 0 0 -3.8200 -0.5100 0.0000 C 0 0 0 0 0 0 -3.8200 0.4900 0.0000 C 0 0 0 0 0 0 -2.9600 1.0000 0.0000 C 0 0 0 0 0 0 0.1700 1.3500 0.0000 N 0 0 0 0 0 0 1.1700 1.3300 0.0000 C 0 0 0 0 0 0 1.6900 2.1800 0.0000 C 0 0 0 0 0 0 1.6300 0.4500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 18 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 19 20 1 0 19 21 2 0 M END > (860) ST018723 > (860) C16H16N2O3 > (860) 284.314727783203 > (860) > (860) 11 > (860) D > (860) 9 > (860) MyriaScreenII > (860) http://myriascreen.com/ > (860) C(/C(NCc1occc1)=O)(NC(=O)C)=C/c1ccccc1 > (860) (2E)-2-(acetylamino)-N-(2-furylmethyl)-3-phenylprop-2-enamide > (860) 5 > (860) 4 > (860) 3 > (860) -4.02627658843994 > (860) 2.88745045661926 > (860) 3 > (860) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1100 1.2300 0.0000 C 0 0 0 0 0 0 -2.7000 2.0400 0.0000 C 0 0 0 0 0 0 -3.6500 1.7300 0.0000 C 0 0 0 0 0 0 -3.6500 0.7200 0.0000 C 0 0 0 0 0 0 -4.5200 0.2200 0.0000 C 0 0 0 0 0 0 -5.3800 0.7200 0.0000 C 0 0 0 0 0 0 -5.3800 1.7300 0.0000 C 0 0 0 0 0 0 -4.5200 2.2300 0.0000 C 0 0 0 0 0 0 -2.7000 0.4100 0.0000 O 0 0 0 0 0 0 -1.1100 1.2300 0.0000 C 0 0 0 0 0 0 -0.6100 0.3600 0.0000 O 0 0 0 0 0 0 0.3900 0.3600 0.0000 C 0 0 0 0 0 0 0.8900 -0.5000 0.0000 C 0 0 0 0 0 0 1.8900 -0.5000 0.0000 N 0 0 0 0 0 0 2.3900 -1.3600 0.0000 C 0 0 0 0 0 0 3.3900 -1.3600 0.0000 C 0 0 0 0 0 0 3.8900 -2.2300 0.0000 C 0 0 0 0 0 0 4.8800 -2.2300 0.0000 C 0 0 0 0 0 0 5.3800 -1.3600 0.0000 C 0 0 0 0 0 0 4.8800 -0.5000 0.0000 C 0 0 0 0 0 0 3.8800 -0.5000 0.0000 C 0 0 0 0 0 0 1.8900 -2.2300 0.0000 O 0 0 0 0 0 0 -0.6100 2.0900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 9 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 10 11 1 0 10 23 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 22 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (861) ST018730 > (861) C18H15NO4 > (861) 309.321441650391 > (861) > (861) 11 > (861) E > (861) 9 > (861) MyriaScreenII > (861) http://myriascreen.com/ > (861) c1(oc2ccccc2c1)C(=O)OCCNC(=O)c1ccccc1 > (861) 2-(phenylcarbonylamino)ethyl benzo[d]furan-2-carboxylate > (861) 5 > (861) 4 > (861) 5 > (861) -4.69511413574219 > (861) 4.47390413284302 > (861) 4 > (861) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.8900 -0.2600 0.0000 C 0 0 0 0 0 0 -3.2200 0.4800 0.0000 O 0 0 0 0 0 0 -2.3100 0.0800 0.0000 C 0 0 0 0 0 0 -2.4100 -0.9200 0.0000 C 0 0 0 0 0 0 -1.6100 -1.5000 0.0000 C 0 0 0 0 0 0 -0.6900 -1.1000 0.0000 C 0 0 0 0 0 0 -0.5900 -0.1100 0.0000 C 0 0 0 0 0 0 -1.4000 0.4800 0.0000 C 0 0 0 0 0 0 0.1200 -1.6900 0.0000 C 0 0 0 0 0 0 1.0300 -1.2800 0.0000 O 0 0 0 0 0 0 1.8400 -1.8700 0.0000 C 0 0 0 0 0 0 2.7600 -1.4700 0.0000 C 0 0 0 0 0 0 2.8600 -0.4700 0.0000 C 0 0 0 0 0 0 2.0500 0.1100 0.0000 C 0 0 0 0 0 0 2.1600 1.1000 0.0000 C 0 0 0 0 0 0 3.0800 1.5100 0.0000 C 0 0 0 0 0 0 3.8900 0.9200 0.0000 C 0 0 0 0 0 0 3.7800 -0.0700 0.0000 C 0 0 0 0 0 0 1.3400 1.6900 0.0000 N 0 0 0 0 0 0 1.4400 2.6900 0.0000 O 0 0 0 0 0 0 0.4300 1.2800 0.0000 O 0 0 0 0 0 0 3.5700 -2.0600 0.0000 O 0 0 0 0 0 0 0.0100 -2.6900 0.0000 O 0 0 0 0 0 0 -3.3900 -1.1200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 24 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 24 1 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 1 0 9 23 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 22 2 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 19 20 1 0 19 21 2 0 M CHG 2 19 1 20 -1 M END > (862) ST018743 > (862) C16H11NO7 > (862) 329.265869140625 > (862) > (862) 11 > (862) F > (862) 9 > (862) MyriaScreenII > (862) http://myriascreen.com/ > (862) C1Oc2c(cc(cc2)C(=O)OCC(=O)c2cccc(c2)[N+]([O-])=O)O1 > (862) 2-(3-nitrophenyl)-2-oxoethyl 2H-benzo[3,4-d]1,3-dioxolane-5-carboxylate > (862) 8 > (862) 4 > (862) 5 > (862) -3.97322773933411 > (862) 2.23636317253113 > (862) 7 > (862) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.8600 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7300 0.0000 C 0 0 0 0 0 0 3.4700 -1.2300 0.0000 C 0 0 0 0 0 0 3.4500 -0.2200 0.0000 C 0 0 0 0 0 0 2.5900 0.2700 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 Br 0 0 0 0 0 0 0.8500 1.2500 0.0000 O 0 0 0 0 0 0 -0.0100 -0.2600 0.0000 N 0 0 0 0 0 0 -0.8700 0.2400 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -1.7400 1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2400 0.0000 C 0 0 0 0 0 0 -1.7400 -0.2600 0.0000 N 0 0 0 0 0 0 -3.4700 1.7400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 M END > (863) ST018752 > (863) C12H8BrClN2O > (863) 311.565093994141 > (863) > (863) 11 > (863) G > (863) 9 > (863) MyriaScreenII > (863) http://myriascreen.com/ > (863) C(c1c(Br)cccc1)(Nc1ncc(cc1)Cl)=O > (863) (2-bromophenyl)-N-(5-chloro(2-pyridyl))carboxamide > (863) 3 > (863) 4 > (863) 1 > (863) -3.9600076675415 > (863) 3.04320645332336 > (863) 1 > (863) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 22 0 0 0 0 0 0 0 0999 V2000 -4.5800 0.5000 0.0000 C 0 0 0 0 0 0 -4.5800 -0.5000 0.0000 C 0 0 0 0 0 0 -3.7100 -1.0000 0.0000 C 0 0 0 0 0 0 -2.8500 -0.5000 0.0000 C 0 0 0 0 0 0 -2.8500 0.5000 0.0000 C 0 0 0 0 0 0 -3.7100 1.0000 0.0000 C 0 0 0 0 0 0 -1.9800 -1.0000 0.0000 C 0 0 0 0 0 0 -1.1100 -0.5000 0.0000 N 0 0 0 0 0 0 -0.2500 -1.0000 0.0000 C 0 0 0 0 0 0 0.6200 -0.5000 0.0000 C 0 0 0 0 0 0 1.4900 -1.0000 0.0000 C 0 0 0 0 0 0 2.3500 -0.5000 0.0000 N 0 0 0 0 0 0 2.3500 0.5000 0.0000 C 0 0 0 0 0 0 3.2200 0.9900 0.0000 C 0 0 0 0 0 0 4.0900 0.4900 0.0000 O 0 0 0 0 0 0 4.0900 -0.5100 0.0000 C 0 0 0 0 0 0 3.2200 -1.0100 0.0000 C 0 0 0 0 0 0 -1.9800 -2.0000 0.0000 O 0 0 0 0 0 0 -5.4400 1.0000 0.0000 N 0 0 0 0 0 0 -5.4400 2.0000 0.0000 O 0 0 0 0 0 0 -6.3100 0.5000 0.0000 O 0 0 0 0 0 0 6.3100 -1.2400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 18 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 1 0 19 21 2 0 M CHG 2 19 1 20 -1 M END > (864) ST018762 > (864) C14H20ClN3O4 > (864) 329.783325195313 > (864) > (864) 11 > (864) H > (864) 9 > (864) MyriaScreenII > (864) http://myriascreen.com/ > (864) c1(ccc(C(=O)NCCCN2CCOCC2)cc1)[N+]([O-])=O.Cl > (864) N-(3-morpholin-4-ylpropyl)(4-nitrophenyl)carboxamide, chloride > (864) 7 > (864) 4 > (864) 3 > (864) -3.91338992118835 > (864) 1.911013007164 > (864) 4 > (864) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.8400 0.6700 0.0000 C 0 0 0 0 0 0 1.9300 1.6500 0.0000 C 0 0 0 0 0 0 2.9200 1.8600 0.0000 C 0 0 0 0 0 0 3.3100 2.7700 0.0000 C 0 0 0 0 0 0 3.4300 1.0400 0.0000 O 0 0 0 0 0 0 2.8000 0.2700 0.0000 N 0 0 0 0 0 0 0.9600 0.1800 0.0000 N 0 0 0 0 0 0 0.0900 0.6900 0.0000 C 0 0 0 0 0 0 0.0900 1.6900 0.0000 O 0 0 0 0 0 0 -0.7900 0.2200 0.0000 N 0 0 0 0 0 0 -0.8000 -0.7800 0.0000 C 0 0 0 0 0 0 -1.6800 -1.2700 0.0000 C 0 0 0 0 0 0 -2.5500 -0.7800 0.0000 C 0 0 0 0 0 0 -3.4300 -1.2700 0.0000 C 0 0 0 0 0 0 -3.4300 -2.2600 0.0000 C 0 0 0 0 0 0 -2.5500 -2.7700 0.0000 C 0 0 0 0 0 0 -1.6800 -2.2800 0.0000 C 0 0 0 0 0 0 -0.8000 -2.7700 0.0000 C 0 0 0 0 0 0 0.0400 -2.2800 0.0000 C 0 0 0 0 0 0 0.0600 -1.2800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 7 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 20 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (865) ST018816 > (865) C15H13N3O2 > (865) 267.287231445313 > (865) > (865) 11 > (865) A > (865) 10 > (865) MyriaScreenII > (865) http://myriascreen.com/ > (865) c1(NC(Nc2c3c(cccc3)ccc2)=O)noc(c1)C > (865) [(5-methylisoxazol-3-yl)amino]-N-naphthylcarboxamide > (865) 5 > (865) 4 > (865) 0 > (865) -4.23986911773682 > (865) 3.83184742927551 > (865) 2 > (865) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.4500 1.4900 0.0000 C 0 0 0 0 0 0 -1.3100 1.9800 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5100 0.0000 C 0 0 0 0 0 0 -1.3000 -0.0100 0.0000 C 0 0 0 0 0 0 -0.4500 0.4800 0.0000 C 0 0 0 0 0 0 -3.0500 -0.0300 0.0000 Cl 0 0 0 0 0 0 -1.3100 2.9800 0.0000 Cl 0 0 0 0 0 0 0.4200 1.9800 0.0000 C 0 0 0 0 0 0 1.3300 1.4900 0.0000 N 0 0 0 0 0 0 1.3100 0.5100 0.0000 C 0 0 0 0 0 0 2.1900 -0.0100 0.0000 C 0 0 0 0 0 0 2.1700 -0.9800 0.0000 N 0 0 0 0 0 0 3.0500 -1.5000 0.0000 C 0 0 0 0 0 0 3.0200 -2.4900 0.0000 C 0 0 0 0 0 0 2.1700 -2.9900 0.0000 O 0 0 0 0 0 0 1.3100 -2.4900 0.0000 C 0 0 0 0 0 0 1.3100 -1.4900 0.0000 C 0 0 0 0 0 0 0.4200 2.9900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 2 8 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 9 10 1 0 9 19 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (866) ST018834 > (866) C13H16Cl2N2O2 > (866) 303.187713623047 > (866) > (866) 11 > (866) B > (866) 10 > (866) MyriaScreenII > (866) http://myriascreen.com/ > (866) c1(c(cc(cc1)Cl)Cl)C(=O)NCCN1CCOCC1 > (866) (2,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)carboxamide > (866) 4 > (866) 4 > (866) 3 > (866) -3.82627296447754 > (866) 2.05711984634399 > (866) 2 > (866) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -4.2900 -1.3700 0.0000 C 0 0 0 0 0 0 -4.8000 -0.5000 0.0000 C 0 0 0 0 0 0 -4.2900 0.3900 0.0000 C 0 0 0 0 0 0 -3.3000 0.3900 0.0000 C 0 0 0 0 0 0 -2.8100 1.2400 0.0000 C 0 0 0 0 0 0 -1.8100 1.2400 0.0000 C 0 0 0 0 0 0 -1.3200 2.1300 0.0000 C 0 0 0 0 0 0 -0.2500 2.1300 0.0000 N 0 0 0 0 0 0 0.2500 1.2400 0.0000 C 0 0 0 0 0 0 1.2600 1.2700 0.0000 C 0 0 0 0 0 0 1.7500 2.1300 0.0000 N 0 0 0 0 0 0 2.7300 2.1300 0.0000 C 0 0 0 0 0 0 3.2400 1.2700 0.0000 C 0 0 0 0 0 0 2.7700 0.3900 0.0000 C 0 0 0 0 0 0 3.2800 -0.4600 0.0000 C 0 0 0 0 0 0 4.2500 -0.4300 0.0000 C 0 0 0 0 0 0 4.7600 -1.2900 0.0000 C 0 0 0 0 0 0 4.2900 -2.1700 0.0000 C 0 0 0 0 0 0 3.2700 -2.1600 0.0000 C 0 0 0 0 0 0 2.7700 -1.3300 0.0000 C 0 0 0 0 0 0 4.8000 -3.0000 0.0000 Cl 0 0 0 0 0 0 3.2200 2.9900 0.0000 O 0 0 0 0 0 0 1.2500 3.0000 0.0000 C 0 0 0 0 0 0 0.2400 2.9900 0.0000 C 0 0 0 0 0 0 -2.8100 -0.5000 0.0000 C 0 0 0 0 0 0 -3.3000 -1.3600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 26 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 25 2 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 24 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 22 2 0 13 14 2 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 23 24 1 0 25 26 1 0 M END > (867) ST018963 > (867) C22H23ClN2O > (867) 366.890197753906 > (867) > (867) 11 > (867) C > (867) 10 > (867) MyriaScreenII > (867) http://myriascreen.com/ > (867) c1ccc(/C=C\CN2CCN(C(/C=C\c3ccc(cc3)Cl)=O)CC2)cc1 > (867) (2E)-1-[4-((2E)-3-phenylprop-2-enyl)piperazinyl]-3-(4-chlorophenyl)prop-2-en-1 -one > (867) 3 > (867) 4 > (867) 2 > (867) -5.44403696060181 > (867) 5.42556476593018 > (867) 1 > (867) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 2.6600 0.4900 0.0000 C 0 0 0 0 0 0 1.8200 0.0600 0.0000 S 0 0 0 0 0 0 0.9600 0.5500 0.0000 C 0 0 0 0 0 0 0.1000 0.0400 0.0000 C 0 0 0 0 0 0 0.1100 -1.0800 0.0000 O 0 0 0 0 0 0 -0.7800 0.5400 0.0000 N 0 0 0 0 0 0 -1.6500 0.0300 0.0000 C 0 0 0 0 0 0 -2.5200 0.5400 0.0000 C 0 0 0 0 0 0 -3.4000 0.0300 0.0000 C 0 0 0 0 0 0 -3.4000 -0.9800 0.0000 C 0 0 0 0 0 0 -2.5200 -1.4900 0.0000 C 0 0 0 0 0 0 -1.6500 -0.9800 0.0000 C 0 0 0 0 0 0 -0.9500 -1.3900 0.0000 C 0 0 0 0 0 0 -4.2800 0.5400 0.0000 F 0 0 0 0 0 0 3.0000 1.4900 0.0000 N 0 0 0 0 0 0 3.9600 1.4900 0.0000 N 0 0 0 0 0 0 4.2800 0.5000 0.0000 N 0 0 0 0 0 0 3.4700 -0.0600 0.0000 N 0 0 0 0 0 0 3.4700 -1.0600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 18 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 12 13 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 M END > (868) ST018983 > (868) C11H12FN5OS > (868) 281.313781738281 > (868) > (868) 11 > (868) D > (868) 10 > (868) MyriaScreenII > (868) http://myriascreen.com/ > (868) c1(n(nnn1)C)SCC(Nc1cc(F)ccc1C)=O > (868) N-(5-fluoro-2-methylphenyl)-2-(1-methyl(1,2,3,4-tetraazol-5-ylthio))acetamide > (868) 6 > (868) 4 > (868) 3 > (868) -3.8772337436676 > (868) 2.74253964424133 > (868) 1 > (868) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -4.2900 0.4500 0.0000 C 0 0 0 0 0 0 -3.2900 0.4500 0.0000 C 0 0 0 0 0 0 -2.8000 -0.4200 0.0000 C 0 0 0 0 0 0 -1.7800 -0.4300 0.0000 C 0 0 0 0 0 0 -1.2700 0.4300 0.0000 C 0 0 0 0 0 0 -1.7600 1.3000 0.0000 C 0 0 0 0 0 0 -2.7700 1.3100 0.0000 C 0 0 0 0 0 0 -0.2600 0.4200 0.0000 N 0 0 0 0 0 0 0.2400 -0.4400 0.0000 C 0 0 0 0 0 0 1.2400 -0.4400 0.0000 C 0 0 0 0 0 0 1.7300 0.4100 0.0000 S 0 0 0 0 0 0 2.7200 0.4100 0.0000 C 0 0 0 0 0 0 3.3500 1.2200 0.0000 N 0 0 0 0 0 0 4.2800 0.8600 0.0000 N 0 0 0 0 0 0 4.2900 -0.0600 0.0000 C 0 0 0 0 0 0 3.2800 -0.3900 0.0000 N 0 0 0 0 0 0 2.9000 -1.3100 0.0000 C 0 0 0 0 0 0 -0.2500 -1.3100 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 18 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 M END > (869) ST019016 > (869) C12H14N4OS > (869) 262.335510253906 > (869) > (869) 11 > (869) E > (869) 10 > (869) MyriaScreenII > (869) http://myriascreen.com/ > (869) Cc1ccc(NC(CSc2n(cnn2)C)=O)cc1 > (869) 2-(4-methyl(1,2,4-triazol-3-ylthio))-N-(4-methylphenyl)acetamide > (869) 5 > (869) 4 > (869) 3 > (869) -3.95817613601685 > (869) 2.92000508308411 > (869) 1 > (869) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 3.1100 -0.9400 0.0000 C 0 0 0 0 0 0 2.2500 -0.4500 0.0000 S 0 0 0 0 0 0 1.3800 -0.9400 0.0000 C 0 0 0 0 0 0 0.5100 -0.4400 0.0000 C 0 0 0 0 0 0 0.5100 0.5600 0.0000 O 0 0 0 0 0 0 -0.3500 -0.9300 0.0000 N 0 0 0 0 0 0 -1.2200 -0.4300 0.0000 C 0 0 0 0 0 0 -2.0900 -0.9300 0.0000 C 0 0 0 0 0 0 -2.9600 -0.4300 0.0000 C 0 0 0 0 0 0 -2.9600 0.5800 0.0000 C 0 0 0 0 0 0 -3.8300 1.0800 0.0000 C 0 0 0 0 0 0 -4.6900 0.5900 0.0000 C 0 0 0 0 0 0 -3.8300 2.0800 0.0000 C 0 0 0 0 0 0 -4.6800 2.5700 0.0000 C 0 0 0 0 0 0 -2.0900 1.0800 0.0000 C 0 0 0 0 0 0 -1.2200 0.5800 0.0000 C 0 0 0 0 0 0 4.0500 -0.5700 0.0000 N 0 0 0 0 0 0 4.6900 -1.3200 0.0000 N 0 0 0 0 0 0 4.1300 -2.1900 0.0000 N 0 0 0 0 0 0 3.1900 -1.9300 0.0000 N 0 0 0 0 0 0 2.4300 -2.5700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 20 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 2 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 1 0 11 13 1 0 13 14 1 0 15 16 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 M END > (870) ST019040 > (870) C14H19N5OS > (870) 305.403961181641 > (870) > (870) 11 > (870) F > (870) 10 > (870) MyriaScreenII > (870) http://myriascreen.com/ > (870) c1(n(nnn1)C)SCC(Nc1ccc(cc1)C(CC)C)=O > (870) 2-(1-methyl(1,2,3,4-tetraazol-5-ylthio))-N-[4-(methylpropyl)phenyl]acetamide > (870) 6 > (870) 4 > (870) 4 > (870) -4.57130289077759 > (870) 4.28336668014526 > (870) 1 > (870) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -5.5200 1.0100 0.0000 C 0 0 0 0 0 0 -4.6500 0.5000 0.0000 C 0 0 0 0 0 0 -3.7700 1.0000 0.0000 C 0 0 0 0 0 0 -3.7900 2.0100 0.0000 C 0 0 0 0 0 0 -2.8900 0.4900 0.0000 C 0 0 0 0 0 0 -2.8900 -0.5300 0.0000 C 0 0 0 0 0 0 -2.0200 -1.0400 0.0000 C 0 0 0 0 0 0 -1.1400 -0.5300 0.0000 C 0 0 0 0 0 0 -1.1400 0.4900 0.0000 C 0 0 0 0 0 0 -2.0200 1.0000 0.0000 C 0 0 0 0 0 0 -0.2600 -1.0400 0.0000 N 0 0 0 0 0 0 0.6200 -0.5300 0.0000 C 0 0 0 0 0 0 1.5000 -1.0400 0.0000 C 0 0 0 0 0 0 2.3700 -0.5500 0.0000 S 0 0 0 0 0 0 3.1800 -1.0200 0.0000 C 0 0 0 0 0 0 3.5000 -2.0100 0.0000 N 0 0 0 0 0 0 4.5000 -2.0000 0.0000 N 0 0 0 0 0 0 4.8200 -1.0200 0.0000 C 0 0 0 0 0 0 5.5200 -0.6100 0.0000 C 0 0 0 0 0 0 4.0000 -0.4500 0.0000 S 0 0 0 0 0 0 0.6200 0.4700 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 21 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 M END > (871) ST019046 > (871) C15H19N3OS2 > (871) 321.467468261719 > (871) > (871) 11 > (871) G > (871) 10 > (871) MyriaScreenII > (871) http://myriascreen.com/ > (871) CCC(c1ccc(NC(CSc2sc(nn2)C)=O)cc1)C > (871) 2-(5-methyl(1,3,4-thiadiazol-2-ylthio))-N-[4-(methylpropyl)phenyl]acetamide > (871) 4 > (871) 4 > (871) 4 > (871) -4.82212448120117 > (871) 4.86690711975098 > (871) 1 > (871) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 2.6600 -0.1600 0.0000 C 0 0 0 0 0 0 1.8000 0.3400 0.0000 S 0 0 0 0 0 0 0.9400 -0.1500 0.0000 C 0 0 0 0 0 0 0.0700 0.3600 0.0000 C 0 0 0 0 0 0 0.0700 1.3500 0.0000 O 0 0 0 0 0 0 -0.7900 -0.1400 0.0000 N 0 0 0 0 0 0 -1.6600 0.3600 0.0000 C 0 0 0 0 0 0 -1.6600 1.3700 0.0000 C 0 0 0 0 0 0 -2.5300 1.8700 0.0000 C 0 0 0 0 0 0 -3.3900 1.3700 0.0000 C 0 0 0 0 0 0 -3.3900 0.3600 0.0000 C 0 0 0 0 0 0 -2.5300 -0.1400 0.0000 C 0 0 0 0 0 0 -4.2600 -0.1400 0.0000 Cl 0 0 0 0 0 0 3.5500 0.2600 0.0000 N 0 0 0 0 0 0 4.2600 -0.4100 0.0000 C 0 0 0 0 0 0 3.7900 -1.3400 0.0000 C 0 0 0 0 0 0 2.7900 -1.1800 0.0000 N 0 0 0 0 0 0 2.0900 -1.8700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 17 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 M END > (872) ST019075 > (872) C12H12ClN3OS > (872) 281.765594482422 > (872) > (872) 11 > (872) H > (872) 10 > (872) MyriaScreenII > (872) http://myriascreen.com/ > (872) c1(n(ccn1)C)SCC(Nc1cc(Cl)ccc1)=O > (872) N-(3-chlorophenyl)-2-(1-methylimidazol-2-ylthio)acetamide > (872) 4 > (872) 4 > (872) 3 > (872) -4.21482086181641 > (872) 3.69128179550171 > (872) 1 > (872) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 2.0200 -2.7100 0.0000 C 0 0 0 0 0 0 1.3300 -1.9900 0.0000 C 0 0 0 0 0 0 1.6100 -1.0200 0.0000 C 0 0 0 0 0 0 2.5700 -0.7900 0.0000 C 0 0 0 0 0 0 3.2500 -1.5100 0.0000 C 0 0 0 0 0 0 2.9800 -2.4800 0.0000 C 0 0 0 0 0 0 2.8400 0.1600 0.0000 N 0 0 0 0 0 0 2.2300 0.9600 0.0000 C 0 0 0 0 0 0 1.2300 0.9700 0.0000 S 0 0 0 0 0 0 0.7200 0.1100 0.0000 C 0 0 0 0 0 0 -0.2600 0.1100 0.0000 C 0 0 0 0 0 0 -0.7500 -0.7700 0.0000 O 0 0 0 0 0 0 -0.7600 0.9800 0.0000 N 0 0 0 0 0 0 -1.7500 0.9800 0.0000 C 0 0 0 0 0 0 -2.2700 1.8400 0.0000 C 0 0 0 0 0 0 -3.2800 1.8400 0.0000 C 0 0 0 0 0 0 -3.7900 2.7100 0.0000 C 0 0 0 0 0 0 -3.7900 0.9700 0.0000 C 0 0 0 0 0 0 -3.2700 0.1100 0.0000 C 0 0 0 0 0 0 -3.7800 -0.7700 0.0000 C 0 0 0 0 0 0 -2.2600 0.1100 0.0000 C 0 0 0 0 0 0 2.7900 1.7500 0.0000 N 0 0 0 0 0 0 3.7400 1.5100 0.0000 N 0 0 0 0 0 0 3.7900 0.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 24 1 0 8 9 1 0 8 22 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 14 21 1 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 22 23 1 0 23 24 2 0 M END > (873) ST019107 > (873) C17H17N5OS > (873) 339.421081542969 > (873) > (873) 11 > (873) A > (873) 11 > (873) MyriaScreenII > (873) http://myriascreen.com/ > (873) c1ccc(n2c(nnn2)SCC(Nc2cc(C)cc(c2)C)=O)cc1 > (873) N-(3,5-dimethylphenyl)-2-(1-phenyl(1,2,3,4-tetraazol-5-ylthio))acetamide > (873) 6 > (873) 4 > (873) 3 > (873) -4.9183144569397 > (873) 4.85454893112183 > (873) 1 > (873) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 2.1700 -0.2600 0.0000 C 0 0 0 0 0 0 1.3000 0.2400 0.0000 S 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2400 0.0000 O 0 0 0 0 0 0 -1.3000 -0.2400 0.0000 N 0 0 0 0 0 0 -2.1600 0.2600 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2400 0.0000 C 0 0 0 0 0 0 -3.8900 0.2600 0.0000 C 0 0 0 0 0 0 -4.7600 -0.2400 0.0000 C 0 0 0 0 0 0 -3.8900 1.2700 0.0000 C 0 0 0 0 0 0 -3.0300 1.7600 0.0000 C 0 0 0 0 0 0 -3.0300 2.7600 0.0000 C 0 0 0 0 0 0 -2.1600 1.2700 0.0000 C 0 0 0 0 0 0 2.1700 -1.2700 0.0000 N 0 0 0 0 0 0 3.0300 -1.7700 0.0000 C 0 0 0 0 0 0 3.0200 -2.7600 0.0000 C 0 0 0 0 0 0 3.9100 -1.2800 0.0000 C 0 0 0 0 0 0 3.9100 -0.2600 0.0000 C 0 0 0 0 0 0 4.7600 0.2400 0.0000 C 0 0 0 0 0 0 3.0300 0.2300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 21 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 14 2 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 M END > (874) ST019125 > (874) C16H19N3OS > (874) 301.412475585938 > (874) > (874) 11 > (874) B > (874) 11 > (874) MyriaScreenII > (874) http://myriascreen.com/ > (874) c1(nc(C)cc(n1)C)SCC(Nc1cc(C)cc(c1)C)=O > (874) N-(3,5-dimethylphenyl)-2-(4,6-dimethylpyrimidin-2-ylthio)acetamide > (874) 4 > (874) 4 > (874) 2 > (874) -4.62862968444824 > (874) 4.30726861953735 > (874) 1 > (874) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.9000 1.9900 0.0000 C 0 0 0 0 0 0 -3.9000 0.9800 0.0000 C 0 0 0 0 0 0 -3.0400 0.4800 0.0000 C 0 0 0 0 0 0 -2.1600 0.9800 0.0000 C 0 0 0 0 0 0 -2.1600 1.9900 0.0000 C 0 0 0 0 0 0 -3.0400 2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.9900 0.0000 C 0 0 0 0 0 0 -0.4300 0.9800 0.0000 C 0 0 0 0 0 0 -1.3000 0.4800 0.0000 N 0 0 0 0 0 0 -1.3000 -0.5200 0.0000 C 0 0 0 0 0 0 -0.4400 -1.0100 0.0000 C 0 0 0 0 0 0 -0.4400 -2.0100 0.0000 O 0 0 0 0 0 0 0.4200 -0.5100 0.0000 N 0 0 0 0 0 0 1.2800 -1.0000 0.0000 C 0 0 0 0 0 0 2.1400 -0.5100 0.0000 C 0 0 0 0 0 0 3.0000 -0.9900 0.0000 C 0 0 0 0 0 0 3.0400 -1.9900 0.0000 C 0 0 0 0 0 0 2.1600 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -2.0100 0.0000 C 0 0 0 0 0 0 3.9000 -2.4600 0.0000 Cl 0 0 0 0 0 0 3.8400 -0.4700 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 17 22 1 0 18 19 2 0 18 21 1 0 19 20 1 0 M END > (875) ST019136 > (875) C17H16Cl2N2O > (875) 335.232330322266 > (875) > (875) 11 > (875) C > (875) 11 > (875) MyriaScreenII > (875) http://myriascreen.com/ > (875) c1ccc2N(CC(Nc3cc(Cl)c(cc3)Cl)=O)CCCc2c1 > (875) N-(3,4-dichlorophenyl)-2-(1,2,3,4-tetrahydroquinolyl)acetamide > (875) 3 > (875) 4 > (875) 2 > (875) -4.898277759552 > (875) 5.05063152313232 > (875) 1 > (875) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.8400 -0.7600 0.0000 C 0 0 0 0 0 0 -1.7100 -0.2600 0.0000 C 0 0 0 0 0 0 -1.7100 0.7500 0.0000 C 0 0 0 0 0 0 -0.8400 1.2600 0.0000 C 0 0 0 0 0 0 -0.8400 2.2600 0.0000 O 0 0 0 0 0 0 0.0300 0.7500 0.0000 N 0 0 0 0 0 0 0.9000 1.2600 0.0000 C 0 0 0 0 0 0 1.8300 1.2600 0.0000 C 0 0 0 0 0 0 2.1400 2.2100 0.0000 C 0 0 0 0 0 0 3.1400 2.2100 0.0000 C 0 0 0 0 0 0 3.4500 1.2600 0.0000 C 0 0 0 0 0 0 2.6400 0.6800 0.0000 S 0 0 0 0 0 0 -2.5900 1.2600 0.0000 C 0 0 0 0 0 0 -3.4500 0.7500 0.0000 C 0 0 0 0 0 0 -3.4500 -0.2600 0.0000 C 0 0 0 0 0 0 -2.5900 -0.7600 0.0000 C 0 0 0 0 0 0 0.0300 -0.2600 0.0000 C 0 0 0 0 0 0 0.9000 -0.7600 0.0000 C 0 0 0 0 0 0 0.9000 -1.7600 0.0000 C 0 0 0 0 0 0 1.7700 -2.2600 0.0000 C 0 0 0 0 0 0 2.6300 -1.7600 0.0000 C 0 0 0 0 0 0 2.6300 -0.7600 0.0000 C 0 0 0 0 0 0 1.7700 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8400 -1.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 24 2 0 2 3 2 0 2 16 1 0 3 4 1 0 3 13 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (876) ST019201 > (876) C20H17NO2S > (876) 335.426513671875 > (876) > (876) 11 > (876) D > (876) 11 > (876) MyriaScreenII > (876) http://myriascreen.com/ > (876) C(c1c(C(NCc2sccc2)=O)cccc1)(Cc1ccccc1)=O > (876) [2-(2-phenylacetyl)phenyl]-N-(2-thienylmethyl)carboxamide > (876) 3 > (876) 4 > (876) 5 > (876) -5.00274085998535 > (876) 4.8888201713562 > (876) 2 > (876) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -5.1900 -0.7500 0.0000 C 0 0 0 0 0 0 -5.1900 0.2600 0.0000 C 0 0 0 0 0 0 -4.3400 0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2600 0.0000 C 0 0 0 0 0 0 -2.5900 0.7500 0.0000 C 0 0 0 0 0 0 -2.5900 1.7500 0.0000 O 0 0 0 0 0 0 -1.7200 0.2600 0.0000 N 0 0 0 0 0 0 -1.7200 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8500 -1.2500 0.0000 S 0 0 0 0 0 0 0.0100 -0.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 3.4600 0.2400 0.0000 C 0 0 0 0 0 0 2.6000 0.7400 0.0000 C 0 0 0 0 0 0 1.7300 0.2400 0.0000 C 0 0 0 0 0 0 4.3300 -1.2500 0.0000 O 0 0 0 0 0 0 5.1900 -0.7500 0.0000 C 0 0 0 0 0 0 0.8700 -2.2500 0.0000 O 0 0 0 0 0 0 -2.5900 -1.2500 0.0000 N 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -4.3400 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8500 0.7500 0.0000 C 0 0 0 0 0 0 -0.8500 1.7500 0.0000 C 0 0 0 0 0 0 0.0100 2.2500 0.0000 C 0 0 0 0 0 0 -1.7200 2.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 23 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 22 2 0 5 6 2 0 5 7 1 0 7 8 1 0 7 24 1 0 8 9 1 0 8 21 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 20 2 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 14 18 1 0 15 16 2 0 16 17 1 0 18 19 1 0 21 22 1 0 22 23 1 0 24 25 1 0 25 26 1 0 25 27 1 0 M END > (877) ST019210 > (877) C21H22N2O3S > (877) 382.483367919922 > (877) > (877) 11 > (877) E > (877) 11 > (877) MyriaScreenII > (877) http://myriascreen.com/ > (877) c1cc2c(c(n(c(n2)SCC(c2cc(OC)ccc2)=O)CC(C)C)=O)cc1 > (877) 2-[2-(3-methoxyphenyl)-2-oxoethylthio]-3-(2-methylpropyl)-3-hydroquinazolin-4- one > (877) 5 > (877) 4 > (877) 7 > (877) -5.08563709259033 > (877) 4.18975305557251 > (877) 3 > (877) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -5.2500 -0.8600 0.0000 C 0 0 0 0 0 0 -4.7500 0.0000 0.0000 C 0 0 0 0 0 0 -3.7400 0.0000 0.0000 C 0 0 0 0 0 0 -3.2500 0.8700 0.0000 C 0 0 0 0 0 0 -2.2500 0.8700 0.0000 C 0 0 0 0 0 0 -1.7500 1.7300 0.0000 C 0 0 0 0 0 0 -2.2500 2.5900 0.0000 O 0 0 0 0 0 0 -0.7500 1.7300 0.0000 N 0 0 0 0 0 0 -0.2500 2.6000 0.0000 C 0 0 0 0 0 0 0.7600 2.6000 0.0000 C 0 0 0 0 0 0 1.2600 1.7300 0.0000 N 0 0 0 0 0 0 2.2600 1.7300 0.0000 C 0 0 0 0 0 0 2.7600 0.8700 0.0000 C 0 0 0 0 0 0 3.7600 0.8700 0.0000 C 0 0 0 0 0 0 4.2600 1.7300 0.0000 C 0 0 0 0 0 0 3.7600 2.5900 0.0000 C 0 0 0 0 0 0 2.7600 2.5900 0.0000 C 0 0 0 0 0 0 5.2600 1.7300 0.0000 F 0 0 0 0 0 0 0.7600 0.8700 0.0000 C 0 0 0 0 0 0 -0.2500 0.8700 0.0000 C 0 0 0 0 0 0 -3.2500 -0.8600 0.0000 C 0 0 0 0 0 0 -3.7400 -1.7300 0.0000 C 0 0 0 0 0 0 -4.7500 -1.7300 0.0000 C 0 0 0 0 0 0 -5.2600 -2.6000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 23 2 0 2 3 2 0 3 4 1 0 3 21 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 20 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 19 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 1 0 21 22 2 0 22 23 1 0 23 24 1 0 M END > (878) ST019263 > (878) C19H18ClFN2O > (878) 344.81591796875 > (878) > (878) 11 > (878) F > (878) 11 > (878) MyriaScreenII > (878) http://myriascreen.com/ > (878) c1c(Cl)ccc(/C=C\C(N2CCN(CC2)c2ccc(cc2)F)=O)c1 > (878) (2E)-3-(4-chlorophenyl)-1-[4-(4-fluorophenyl)piperazinyl]prop-2-en-1-one > (878) 3 > (878) 4 > (878) 1 > (878) -5.08298587799072 > (878) 4.96086549758911 > (878) 1 > (878) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 2.0000 1.3000 0.0000 C 0 0 0 0 0 0 1.5000 0.4300 0.0000 C 0 0 0 0 0 0 0.5000 0.4300 0.0000 S 0 0 0 0 0 0 0.0000 -0.4300 0.0000 C 0 0 0 0 0 0 0.5000 -1.2900 0.0000 C 0 0 0 0 0 0 0.0000 -2.1500 0.0000 C 0 0 0 0 0 0 -1.0100 -2.1500 0.0000 C 0 0 0 0 0 0 -1.5100 -1.2900 0.0000 C 0 0 0 0 0 0 -1.0100 -0.4300 0.0000 C 0 0 0 0 0 0 -1.5100 -3.0300 0.0000 F 0 0 0 0 0 0 3.0000 1.3000 0.0000 O 0 0 0 0 0 0 1.5000 2.1600 0.0000 N 0 0 0 0 0 0 0.5000 2.1600 0.0000 C 0 0 0 0 0 0 0.0000 1.3000 0.0000 C 0 0 0 0 0 0 -1.0000 1.3000 0.0000 C 0 0 0 0 0 0 -1.5000 2.1600 0.0000 C 0 0 0 0 0 0 -1.0000 3.0300 0.0000 C 0 0 0 0 0 0 0.0000 3.0300 0.0000 C 0 0 0 0 0 0 -2.5000 2.1600 0.0000 C 0 0 0 0 0 0 -3.0000 1.2900 0.0000 C 0 0 0 0 0 0 -3.0000 3.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 19 21 1 0 M END > (879) ST019273 > (879) C17H18FNOS > (879) 303.400451660156 > (879) > (879) 11 > (879) G > (879) 11 > (879) MyriaScreenII > (879) http://myriascreen.com/ > (879) C(Nc1ccc(cc1)C(C)C)(=O)CSc1ccc(cc1)F > (879) 2-(4-fluorophenylthio)-N-[4-(methylethyl)phenyl]acetamide > (879) 2 > (879) 3 > (879) 2 > (879) -5.19565725326538 > (879) 6.35193252563477 > (879) 1 > (879) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 7.3000 0.0800 0.0000 C 0 0 0 0 0 0 6.7900 0.9400 0.0000 C 0 0 0 0 0 0 5.8100 0.9400 0.0000 C 0 0 0 0 0 0 5.3100 0.0800 0.0000 C 0 0 0 0 0 0 4.4400 -0.4300 0.0000 C 0 0 0 0 0 0 3.5700 0.0600 0.0000 C 0 0 0 0 0 0 2.7100 -0.4400 0.0000 C 0 0 0 0 0 0 1.7000 -0.4400 0.0000 N 0 0 0 0 0 0 1.2000 0.4300 0.0000 C 0 0 0 0 0 0 0.2000 0.4300 0.0000 C 0 0 0 0 0 0 -0.2900 -0.4500 0.0000 N 0 0 0 0 0 0 -1.2900 -0.4500 0.0000 C 0 0 0 0 0 0 -2.3000 -0.4500 0.0000 C 0 0 0 0 0 0 -2.8000 0.4300 0.0000 C 0 0 0 0 0 0 -3.8000 0.4300 0.0000 C 0 0 0 0 0 0 -4.3000 -0.4500 0.0000 C 0 0 0 0 0 0 -5.3100 -0.4400 0.0000 C 0 0 0 0 0 0 -5.8000 0.4300 0.0000 C 0 0 0 0 0 0 -5.2900 1.2900 0.0000 C 0 0 0 0 0 0 -4.3000 1.2900 0.0000 C 0 0 0 0 0 0 -6.8000 0.4300 0.0000 S 0 0 0 0 0 0 -7.3000 1.3100 0.0000 C 0 0 0 0 0 0 -1.3000 0.5500 0.0000 O 0 0 0 0 0 0 0.2100 -1.3100 0.0000 C 0 0 0 0 0 0 1.2000 -1.3100 0.0000 C 0 0 0 0 0 0 5.8000 -0.7900 0.0000 C 0 0 0 0 0 0 6.7900 -0.7900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 27 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 26 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 25 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 24 1 0 12 13 1 0 12 23 2 0 13 14 2 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 21 22 1 0 24 25 1 0 26 27 2 0 M END > (880) ST019291 > (880) C23H26N2OS > (880) 378.538330078125 > (880) > (880) 11 > (880) H > (880) 11 > (880) MyriaScreenII > (880) http://myriascreen.com/ > (880) c1ccc(/C=C\CN2CCN(C(/C=C\c3ccc(cc3)SC)=O)CC2)cc1 > (880) (2E)-1-[4-((2E)-3-phenylprop-2-enyl)piperazinyl]-3-(4-methylthiophenyl)prop-2- en-1-one > (880) 3 > (880) 4 > (880) 2 > (880) -5.69536352157593 > (880) 5.87902212142944 > (880) 1 > (880) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.4200 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2500 0.2400 0.0000 C 0 0 0 0 0 0 2.0800 -0.2400 0.0000 N 0 0 0 0 0 0 2.9100 0.2400 0.0000 C 0 0 0 0 0 0 2.9100 1.2000 0.0000 N 0 0 0 0 0 0 1.2500 1.2000 0.0000 C 0 0 0 0 0 0 0.4200 1.6800 0.0000 O 0 0 0 0 0 0 3.7400 -0.2400 0.0000 O 0 0 0 0 0 0 -1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0800 0.2400 0.0000 C 0 0 0 0 0 0 -2.9100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9100 -1.2000 0.0000 C 0 0 0 0 0 0 -2.0800 -1.6800 0.0000 C 0 0 0 0 0 0 -1.2500 -1.2000 0.0000 C 0 0 0 0 0 0 -3.7400 -1.6800 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 5 9 2 0 6 7 1 0 7 8 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (881) L262099 > (881) C10H8BrN3O2 > (881) 282.096527099609 > (881) > (881) 12 > (881) A > (881) 2 > (881) MyriaScreenII > (881) http://myriascreen.com/ > (881) N(\C=C1 C(NC1=O)=O)c1ccc(cc1)Br > (881) 5-{[(4-bromophenyl)amino]methylene}-1,3-diazolidine-2,4-dione > (881) 5 > (881) 4 > (881) 0 > (881) -2.96918177604675 > (881) 0.697893977165222 > (881) 2 > (881) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -5.2000 2.0000 0.0000 C 0 0 0 0 0 0 -5.2000 1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 2.0000 0.0000 C 0 0 0 0 0 0 -4.3300 2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 S 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 2.6000 -0.5000 0.0000 S 0 0 0 0 0 0 2.6000 0.5000 0.0000 O 0 0 0 0 0 0 2.6000 -1.5000 0.0000 O 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 4.3300 -2.5000 0.0000 C 0 0 0 0 0 0 5.2000 -2.0000 0.0000 C 0 0 0 0 0 0 5.2000 -1.0000 0.0000 C 0 0 0 0 0 0 4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 6.0600 -2.5000 0.0000 F 0 0 0 0 0 0 -6.0600 2.5000 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 M END > (882) L293903 > (882) C19H15F2NO2S2 > (882) 391.462432861328 > (882) > (882) 12 > (882) B > (882) 2 > (882) MyriaScreenII > (882) http://myriascreen.com/ > (882) c1(ccc(cc1)CSc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)F)F > (882) {4-[(4-fluorophenyl)methylthio]phenyl}[(4-fluorophenyl)sulfonyl]amine > (882) 3 > (882) 4 > (882) 1 > (882) -5.41223669052124 > (882) 5.96380567550659 > (882) 2 > (882) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -3.7700 0.0000 0.0000 N 0 0 0 0 0 0 -4.6100 0.4900 0.0000 N 0 0 0 0 0 0 -4.6100 1.4600 0.0000 N 0 0 0 0 0 0 -2.9300 1.4600 0.0000 N 0 0 0 0 0 0 -2.9400 0.4900 0.0000 C 0 0 0 0 0 0 -2.1000 0.0000 0.0000 S 0 0 0 0 0 0 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 1.2500 0.0000 0.0000 C 0 0 0 0 0 0 1.2500 -0.9700 0.0000 C 0 0 0 0 0 0 2.0900 -1.4600 0.0000 C 0 0 0 0 0 0 2.9300 -0.9700 0.0000 C 0 0 0 0 0 0 2.9300 0.0000 0.0000 C 0 0 0 0 0 0 2.0900 0.4800 0.0000 C 0 0 0 0 0 0 3.7700 0.4800 0.0000 N 0 0 0 0 0 0 4.6100 0.0000 0.0000 O 0 0 0 0 0 0 3.7700 1.4500 0.0000 O 0 0 0 0 0 0 3.7700 -1.4600 0.0000 F 0 0 0 0 0 0 -3.7700 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 2 0 M CHG 2 17 1 18 -1 M END > (883) L294446 > (883) C10H9FN6O3S > (883) 312.284515380859 > (883) > (883) 12 > (883) C > (883) 2 > (883) MyriaScreenII > (883) http://myriascreen.com/ > (883) n1(nnnc1SCC(=O)Nc1ccc(c(c1)[N+]([O-])=O)F)C > (883) N-(4-fluoro-3-nitrophenyl)-2-(1-methyl(1,2,3,4-tetraazol-5-ylthio))acetamide > (883) 9 > (883) 4 > (883) 3 > (883) -3.62131643295288 > (883) 1.85945522785187 > (883) 3 > (883) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 S 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 4.3300 1.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 5.2000 1.7500 0.0000 F 0 0 0 0 0 0 -0.8700 1.2500 0.0000 O 0 0 0 0 0 0 -4.3300 -1.7500 0.0000 O 0 0 0 0 0 0 -5.2000 -1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 O 0 0 0 0 0 0 -4.3300 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 18 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 19 20 1 0 21 22 1 0 M END > (884) L294543 > (884) C17H17FO3S > (884) 320.384582519531 > (884) > (884) 12 > (884) D > (884) 2 > (884) MyriaScreenII > (884) http://myriascreen.com/ > (884) c1(c(ccc(c1)C(CCSc1ccc(cc1)F)=O)OC)OC > (884) 1-(3,4-dimethoxyphenyl)-3-(4-fluorophenylthio)propan-1-one > (884) 3 > (884) 4 > (884) 6 > (884) -4.67527484893799 > (884) 4.25500583648682 > (884) 3 > (884) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.6300 -3.0600 0.0000 O 0 0 0 0 0 0 -2.4500 -2.5900 0.0000 C 0 0 0 0 0 0 -2.4500 -1.6500 0.0000 C 0 0 0 0 0 0 -0.8200 -1.6500 0.0000 C 0 0 0 0 0 0 -0.8200 -2.5900 0.0000 C 0 0 0 0 0 0 0.8200 -2.5900 0.0000 C 0 0 0 0 0 0 0.8200 -1.6500 0.0000 C 0 0 0 0 0 0 0.0000 -1.1800 0.0000 N 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8200 0.2400 0.0000 C 0 0 0 0 0 0 -1.6300 -0.2400 0.0000 O 0 0 0 0 0 0 -0.8200 1.1800 0.0000 C 0 0 0 0 0 0 -1.6300 1.6500 0.0000 N 0 0 0 0 0 0 -1.6300 2.5900 0.0000 C 0 0 0 0 0 0 -2.4500 3.0600 0.0000 C 0 0 0 0 0 0 -3.2700 2.5900 0.0000 C 0 0 0 0 0 0 -3.2700 1.6500 0.0000 C 0 0 0 0 0 0 -2.4500 1.1800 0.0000 C 0 0 0 0 0 0 1.6300 -1.1800 0.0000 C 0 0 0 0 0 0 2.4500 -1.6500 0.0000 O 0 0 0 0 0 0 3.2700 -1.1800 0.0000 C 0 0 0 0 0 0 1.6300 -0.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 19 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 22 2 0 20 21 1 0 M END > (885) L299367 > (885) C16H22N2O4 > (885) 306.361755371094 > (885) > (885) 12 > (885) E > (885) 2 > (885) MyriaScreenII > (885) http://myriascreen.com/ > (885) o1ccc2c1cc(n2CC(O)CN1CCCCC1)C(OC)=O > (885) methyl 4-(2-hydroxy-3-piperidylpropyl)furano[2,3-d]pyrrole-5-carboxylate > (885) 6 > (885) 4 > (885) 6 > (885) -4.21332740783691 > (885) 2.82464337348938 > (885) 4 > (885) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -1.2400 -3.0900 0.0000 O 0 0 0 0 0 0 -2.0600 -2.6200 0.0000 C 0 0 0 0 0 0 -2.0600 -1.6700 0.0000 C 0 0 0 0 0 0 -0.4100 -1.6700 0.0000 C 0 0 0 0 0 0 -0.4100 -2.6200 0.0000 C 0 0 0 0 0 0 1.2400 -2.6200 0.0000 C 0 0 0 0 0 0 1.2400 -1.6700 0.0000 C 0 0 0 0 0 0 0.4100 -1.1900 0.0000 N 0 0 0 0 0 0 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 -1.2400 -0.2400 0.0000 O 0 0 0 0 0 0 -0.4100 1.1900 0.0000 C 0 0 0 0 0 0 -1.2400 1.6700 0.0000 N 0 0 0 0 0 0 -1.2400 2.6200 0.0000 C 0 0 0 0 0 0 -2.0600 3.0900 0.0000 C 0 0 0 0 0 0 -2.8900 2.6200 0.0000 C 0 0 0 0 0 0 -2.8900 1.6700 0.0000 C 0 0 0 0 0 0 -2.0600 1.1900 0.0000 C 0 0 0 0 0 0 2.0600 -1.1900 0.0000 C 0 0 0 0 0 0 2.8900 -1.6700 0.0000 O 0 0 0 0 0 0 3.7100 -1.1900 0.0000 C 0 0 0 0 0 0 2.0600 -0.2400 0.0000 O 0 0 0 0 0 0 -2.8900 -1.1900 0.0000 C 0 0 0 0 0 0 -3.7100 -1.6700 0.0000 C 0 0 0 0 0 0 -3.7100 -2.6200 0.0000 C 0 0 0 0 0 0 -2.8900 -3.0900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 26 1 0 3 4 1 0 3 23 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 19 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 22 2 0 20 21 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (886) L299383 > (886) C20H24N2O4 > (886) 356.421630859375 > (886) > (886) 12 > (886) F > (886) 2 > (886) MyriaScreenII > (886) http://myriascreen.com/ > (886) o1c2c(c3c1cc(n3CC(O)CN1CCCCC1)C(OC)=O)cccc2 > (886) methyl 1-(2-hydroxy-3-piperidylpropyl)benzo[b]pyrrolo[2,3-d]furan-2-carboxylat e > (886) 6 > (886) 4 > (886) 6 > (886) -4.99296426773071 > (886) 4.37453508377075 > (886) 4 > (886) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.6400 -3.0800 0.0000 O 0 0 0 0 0 0 -2.4600 -2.6000 0.0000 C 0 0 0 0 0 0 -2.4600 -1.6600 0.0000 C 0 0 0 0 0 0 -0.8200 -1.6600 0.0000 C 0 0 0 0 0 0 -0.8200 -2.6000 0.0000 C 0 0 0 0 0 0 0.8200 -2.6000 0.0000 C 0 0 0 0 0 0 0.8200 -1.6600 0.0000 C 0 0 0 0 0 0 0.0000 -1.1800 0.0000 N 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8200 0.2400 0.0000 C 0 0 0 0 0 0 -1.6400 -0.2400 0.0000 O 0 0 0 0 0 0 -0.8200 1.1800 0.0000 C 0 0 0 0 0 0 -1.6400 1.6600 0.0000 N 0 0 0 0 0 0 -1.6400 2.6000 0.0000 C 0 0 0 0 0 0 -2.4600 3.0800 0.0000 C 0 0 0 0 0 0 -3.2800 2.6000 0.0000 C 0 0 0 0 0 0 -3.2800 1.6600 0.0000 C 0 0 0 0 0 0 -2.4600 1.1800 0.0000 C 0 0 0 0 0 0 1.6400 -1.1800 0.0000 C 0 0 0 0 0 0 2.4600 -1.6600 0.0000 O 0 0 0 0 0 0 3.2800 -1.1800 0.0000 C 0 0 0 0 0 0 1.6400 -0.2400 0.0000 O 0 0 0 0 0 0 -3.2800 -1.1800 0.0000 C 0 0 0 0 0 0 -3.2800 -3.0800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 24 1 0 3 4 1 0 3 23 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 19 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 22 2 0 20 21 1 0 M END > (887) L299448 > (887) C18H26N2O4 > (887) 334.41552734375 > (887) > (887) 12 > (887) G > (887) 2 > (887) MyriaScreenII > (887) http://myriascreen.com/ > (887) o1c(c(c2c1cc(n2CC(O)CN1CCCCC1)C(OC)=O)C)C > (887) methyl 4-(2-hydroxy-3-piperidylpropyl)-2,3-dimethylfurano[2,3-d]pyrrole-5-carb oxylate > (887) 6 > (887) 4 > (887) 6 > (887) -4.67355537414551 > (887) 3.81702351570129 > (887) 4 > (887) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -1.6000 -3.0000 0.0000 O 0 0 0 0 0 0 -2.4000 -2.5400 0.0000 C 0 0 0 0 0 0 -2.4000 -1.6100 0.0000 C 0 0 0 0 0 0 -0.8000 -1.6100 0.0000 C 0 0 0 0 0 0 -0.8000 -2.5400 0.0000 C 0 0 0 0 0 0 0.8000 -2.5400 0.0000 C 0 0 0 0 0 0 0.8000 -1.6100 0.0000 C 0 0 0 0 0 0 0.0000 -1.1500 0.0000 N 0 0 0 0 0 0 0.0000 -0.2300 0.0000 C 0 0 0 0 0 0 -0.8000 0.2300 0.0000 C 0 0 0 0 0 0 -1.6000 -0.2300 0.0000 O 0 0 0 0 0 0 -0.8000 1.1500 0.0000 C 0 0 0 0 0 0 -1.6000 1.6100 0.0000 N 0 0 0 0 0 0 -1.6000 2.5400 0.0000 C 0 0 0 0 0 0 -2.4000 3.0000 0.0000 C 0 0 0 0 0 0 -3.1900 1.6100 0.0000 C 0 0 0 0 0 0 -2.4000 1.1500 0.0000 C 0 0 0 0 0 0 1.6000 -1.1500 0.0000 C 0 0 0 0 0 0 2.4000 -1.6100 0.0000 O 0 0 0 0 0 0 3.1900 -1.1500 0.0000 C 0 0 0 0 0 0 1.6000 -0.2300 0.0000 O 0 0 0 0 0 0 -3.1900 -1.1500 0.0000 C 0 0 0 0 0 0 -3.1900 -3.0000 0.0000 C 0 0 0 0 0 0 0.2400 1.9800 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 23 1 0 3 4 1 0 3 22 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 18 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 18 21 2 0 19 20 1 0 M CHG 2 13 1 24 -1 M END > (888) L299464 > (888) C17H25ClN2O4 > (888) 356.849273681641 > (888) > (888) 12 > (888) H > (888) 2 > (888) MyriaScreenII > (888) http://myriascreen.com/ > (888) o1c(c(c2c1cc(n2CC(O)C[NH+]1CCCC1)C(OC)=O)C)C.[Cl-] > (888) methyl 4-(2-hydroxy-3-pyrrolidinylpropyl)-2,3-dimethylfurano[2,3-d]pyrrole-5-c arboxylate, chloride > (888) 6 > (888) 4 > (888) 7 > (888) -4.25286722183228 > (888) 4.7109375 > (888) 4 > (888) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -2.4500 -3.0600 0.0000 O 0 0 0 0 0 0 -3.2600 -2.5900 0.0000 C 0 0 0 0 0 0 -3.2600 -1.6500 0.0000 C 0 0 0 0 0 0 -1.6300 -1.6500 0.0000 C 0 0 0 0 0 0 -1.6300 -2.5900 0.0000 C 0 0 0 0 0 0 0.0000 -2.5900 0.0000 C 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 -0.8200 -1.1800 0.0000 N 0 0 0 0 0 0 -0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8200 -0.2400 0.0000 O 0 0 0 0 0 0 0.8200 -1.1800 0.0000 C 0 0 0 0 0 0 1.6300 -1.6500 0.0000 O 0 0 0 0 0 0 0.0000 1.1800 0.0000 C 0 0 0 0 0 0 0.8200 1.6500 0.0000 N 0 0 0 0 0 0 1.6300 1.1800 0.0000 C 0 0 0 0 0 0 2.4500 1.6500 0.0000 C 0 0 0 0 0 0 2.4500 2.5900 0.0000 N 0 0 0 0 0 0 1.6300 3.0600 0.0000 C 0 0 0 0 0 0 0.8200 2.5900 0.0000 C 0 0 0 0 0 0 3.2600 3.0600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 M END > (889) L299480 > (889) C15H19N3O3 > (889) 289.334289550781 > (889) > (889) 12 > (889) A > (889) 3 > (889) MyriaScreenII > (889) http://myriascreen.com/ > (889) o1ccc2c1cc1n2CC(OC1=O)CN1CCN(CC1)C > (889) 6-[(4-methylpiperazinyl)methyl]-5H,6H-furano[3,2-b]1,4-oxazaperhydroino[4,5-d] pyrrol-8-one > (889) 6 > (889) 4 > (889) 1 > (889) -3.8962574005127 > (889) 1.80130231380463 > (889) 3 > (889) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -2.4900 0.3800 0.0000 N 0 0 0 0 0 0 -2.4900 -0.5800 0.0000 C 0 0 0 0 0 0 -1.6600 -1.0600 0.0000 N 0 0 0 0 0 0 -0.8300 -0.5800 0.0000 C 0 0 0 0 0 0 -0.8300 0.3800 0.0000 C 0 0 0 0 0 0 -1.6600 0.8600 0.0000 C 0 0 0 0 0 0 -1.6600 1.8200 0.0000 O 0 0 0 0 0 0 0.0000 0.8600 0.0000 N 0 0 0 0 0 0 0.8300 0.3800 0.0000 C 0 0 0 0 0 0 0.8300 -0.5800 0.0000 N 0 0 0 0 0 0 1.6600 0.8600 0.0000 C 0 0 0 0 0 0 2.4900 0.3800 0.0000 C 0 0 0 0 0 0 3.3200 0.8600 0.0000 N 0 0 0 0 0 0 -1.6600 -2.0200 0.0000 C 0 0 0 0 0 0 -3.3200 -1.0600 0.0000 O 0 0 0 0 0 0 -3.3200 0.8600 0.0000 C 0 0 0 0 0 0 3.3100 2.0200 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 16 1 0 2 3 1 0 2 15 2 0 3 4 1 0 3 14 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 M END > (890) L299677 > (890) C9H14BrN5O2 > (890) 304.146667480469 > (890) > (890) 12 > (890) B > (890) 3 > (890) MyriaScreenII > (890) http://myriascreen.com/ > (890) n1(c(n(c2c(c1=O)[nH]c(n2)CCN)C)=O)C.Br > (890) 8-(2-aminoethyl)-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione, bromide > (890) 7 > (890) 4 > (890) 2 > (890) -2.87236785888672 > (890) -0.207351878285408 > (890) 2 > (890) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -3.7800 0.4800 0.0000 N 0 0 0 0 0 0 -3.7800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9400 -0.9700 0.0000 N 0 0 0 0 0 0 -2.1000 -0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 0.4800 0.0000 C 0 0 0 0 0 0 -2.9400 0.9700 0.0000 C 0 0 0 0 0 0 -2.9400 1.9400 0.0000 O 0 0 0 0 0 0 -1.2600 0.9700 0.0000 N 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 N 0 0 0 0 0 0 0.4200 0.9700 0.0000 C 0 0 0 0 0 0 1.2600 0.4800 0.0000 C 0 0 0 0 0 0 2.1000 0.9700 0.0000 N 0 0 0 0 0 0 2.9400 0.4800 0.0000 C 0 0 0 0 0 0 3.7800 0.9700 0.0000 C 0 0 0 0 0 0 4.6200 0.4800 0.0000 C 0 0 0 0 0 0 3.7800 1.9400 0.0000 C 0 0 0 0 0 0 3.7800 0.0000 0.0000 C 0 0 0 0 0 0 2.9400 -0.4800 0.0000 O 0 0 0 0 0 0 -2.9400 -1.9400 0.0000 C 0 0 0 0 0 0 -4.6200 -0.9700 0.0000 O 0 0 0 0 0 0 -4.6200 0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 1 0 15 17 1 0 15 18 1 0 M END > (891) L299693 > (891) C14H21N5O3 > (891) 307.352630615234 > (891) > (891) 12 > (891) C > (891) 3 > (891) MyriaScreenII > (891) http://myriascreen.com/ > (891) n1(c(n(c2c(c1=O)[nH]c(n2)CCNC(C(C)(C)C)=O)C)=O)C > (891) N-[2-(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-8-yl))ethyl]-2,2-dimethylprop anamide > (891) 8 > (891) 4 > (891) 3 > (891) -3.86905407905579 > (891) 2.07162094116211 > (891) 3 > (891) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.5100 -0.2400 0.0000 N 0 0 0 0 0 0 -2.5100 -1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 -1.6900 0.0000 N 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 1.2100 0.0000 O 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -1.2100 0.0000 N 0 0 0 0 0 0 1.6700 0.2400 0.0000 C 0 0 0 0 0 0 2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 3.3400 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 0.8400 1.6900 0.0000 C 0 0 0 0 0 0 0.8400 2.6500 0.0000 C 0 0 0 0 0 0 -1.6700 -2.6500 0.0000 C 0 0 0 0 0 0 -3.3400 -1.6900 0.0000 O 0 0 0 0 0 0 -3.3400 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 17 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 15 16 3 0 M END > (892) L299731 > (892) C12H15N5O2 > (892) 261.283599853516 > (892) > (892) 12 > (892) D > (892) 3 > (892) MyriaScreenII > (892) http://myriascreen.com/ > (892) n1(c(n(c2c(c1=O)n(c(n2)CCN)CC#C)C)=O)C > (892) 8-(2-aminoethyl)-1,3-dimethyl-7-prop-2-ynyl-1,3,7-trihydropurine-2,6-dione > (892) 7 > (892) 4 > (892) 3 > (892) -2.99580240249634 > (892) -0.300313323736191 > (892) 2 > (892) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.9300 -0.2400 0.0000 N 0 0 0 0 0 0 -2.9300 -1.2100 0.0000 C 0 0 0 0 0 0 -2.0900 -1.6900 0.0000 N 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 1.2100 0.0000 O 0 0 0 0 0 0 -0.4200 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 N 0 0 0 0 0 0 1.2600 0.2400 0.0000 S 0 0 0 0 0 0 2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 2.9300 0.2400 0.0000 C 0 0 0 0 0 0 3.7700 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 1.6900 0.0000 C 0 0 0 0 0 0 0.4200 2.6600 0.0000 N 0 0 0 0 0 0 -2.0900 -2.6600 0.0000 C 0 0 0 0 0 0 -3.7700 -1.6900 0.0000 O 0 0 0 0 0 0 -3.7700 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 20 1 0 2 3 1 0 2 19 2 0 3 4 1 0 3 18 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 3 0 15 16 1 0 16 17 3 0 M END > (893) L299758 > (893) C11H10N6O2S > (893) 290.305633544922 > (893) > (893) 12 > (893) E > (893) 3 > (893) MyriaScreenII > (893) http://myriascreen.com/ > (893) n1(c(n(c2c(c1=O)n(c(n2)SCC#N)CC#N)C)=O)C > (893) 2-[7-(cyanomethyl)-1,3-dimethyl-2,6-dioxo-1,3,7-trihydropurin-8-ylthio]ethanen itrile > (893) 8 > (893) 4 > (893) 3 > (893) -2.93031549453735 > (893) -1.04453575611115 > (893) 2 > (893) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.0900 -0.2400 0.0000 N 0 0 0 0 0 0 -2.0900 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2500 -1.6900 0.0000 N 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2500 0.2400 0.0000 C 0 0 0 0 0 0 -1.2500 1.2100 0.0000 O 0 0 0 0 0 0 0.4200 0.2400 0.0000 N 0 0 0 0 0 0 1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 1.2500 -1.2100 0.0000 N 0 0 0 0 0 0 2.0900 0.2400 0.0000 C 0 0 0 0 0 0 2.0900 1.2100 0.0000 O 0 0 0 0 0 0 0.4200 1.2100 0.0000 C 0 0 0 0 0 0 1.2500 1.6900 0.0000 C 0 0 0 0 0 0 1.2500 2.6500 0.0000 C 0 0 0 0 0 0 -1.2500 -2.6500 0.0000 C 0 0 0 0 0 0 -2.9200 -1.6900 0.0000 O 0 0 0 0 0 0 -2.9200 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 3 16 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 13 1 0 9 10 2 0 9 11 1 0 11 12 2 0 13 14 1 0 14 15 3 0 M END > (894) L299901 > (894) C11H10N4O3 > (894) 246.225555419922 > (894) > (894) 12 > (894) F > (894) 3 > (894) MyriaScreenII > (894) http://myriascreen.com/ > (894) n1(c(n(c2c(c1=O)n(c(n2)C=O)CC#C)C)=O)C > (894) 1,3-dimethyl-2,6-dioxo-7-prop-2-ynyl-1,3,7-trihydropurine-8-carbaldehyde > (894) 7 > (894) 4 > (894) 2 > (894) -2.92768621444702 > (894) -0.432299733161926 > (894) 3 > (894) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.5000 0.4800 0.0000 N 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 N 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 1.9200 0.0000 O 0 0 0 0 0 0 0.0000 0.9600 0.0000 N 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 -0.4800 0.0000 N 0 0 0 0 0 0 1.6600 0.9600 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 3.3300 0.9600 0.0000 C 0 0 0 0 0 0 0.0000 1.9200 0.0000 C 0 0 0 0 0 0 -1.6600 -1.9200 0.0000 C 0 0 0 0 0 0 -3.3300 -0.9600 0.0000 O 0 0 0 0 0 0 -3.3300 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 3 15 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 M END > (895) L299944 > (895) C11H14N4O2 > (895) 234.257919311523 > (895) > (895) 12 > (895) G > (895) 3 > (895) MyriaScreenII > (895) http://myriascreen.com/ > (895) n1(c(n(c2c(c1=O)n(c(n2)/C=C\C)C)C)=O)C > (895) 8-((1E)prop-1-enyl)-1,3,7-trimethyl-1,3,7-trihydropurine-2,6-dione > (895) 6 > (895) 4 > (895) 1 > (895) -3.46728086471558 > (895) 1.27325415611267 > (895) 2 > (895) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.0800 0.2400 0.0000 N 0 0 0 0 0 0 -2.0800 -0.7200 0.0000 C 0 0 0 0 0 0 -1.2500 -1.2000 0.0000 N 0 0 0 0 0 0 -0.4200 -0.7200 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -1.2500 0.7200 0.0000 C 0 0 0 0 0 0 -1.2500 1.6900 0.0000 O 0 0 0 0 0 0 0.4200 0.7200 0.0000 N 0 0 0 0 0 0 1.2500 0.2400 0.0000 C 0 0 0 0 0 0 1.2500 -0.7200 0.0000 N 0 0 0 0 0 0 2.0800 0.7200 0.0000 C 0 0 0 0 0 0 2.9200 0.2400 0.0000 O 0 0 0 0 0 0 0.4200 1.6900 0.0000 C 0 0 0 0 0 0 1.2500 2.1700 0.0000 C 0 0 0 0 0 0 2.0800 1.6900 0.0000 C 0 0 0 0 0 0 -1.2500 -2.1700 0.0000 C 0 0 0 0 0 0 -2.9200 -1.2000 0.0000 O 0 0 0 0 0 0 -2.9200 0.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 3 16 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 13 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 14 15 2 0 M END > (896) L299960 > (896) C11H14N4O3 > (896) 250.25732421875 > (896) > (896) 12 > (896) H > (896) 3 > (896) MyriaScreenII > (896) http://myriascreen.com/ > (896) n1(c(n(c2c(c1=O)n(c(n2)CO)CC=C)C)=O)C > (896) 8-(hydroxymethyl)-1,3-dimethyl-7-prop-2-enyl-1,3,7-trihydropurine-2,6-dione > (896) 7 > (896) 4 > (896) 4 > (896) -3.03442978858948 > (896) -8.32133740186691E-02 > (896) 3 > (896) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.0100 -1.0000 0.0000 C 0 0 0 0 0 0 0.0100 0.0100 0.0000 C 0 0 0 0 0 0 -0.8600 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 -2.5900 0.5000 0.0000 F 0 0 0 0 0 0 -0.8600 1.5000 0.0000 F 0 0 0 0 0 0 0.8700 -1.4900 0.0000 C 0 0 0 0 0 0 1.7300 -0.9900 0.0000 C 0 0 0 0 0 0 2.5900 -1.4800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 7 1 0 5 6 1 0 9 10 1 0 10 11 1 0 M END > (897) L300233 > (897) C8H9F2N > (897) 157.163009643555 > (897) > (897) 12 > (897) A > (897) 4 > (897) MyriaScreenII > (897) http://myriascreen.com/ > (897) c1(CCN)cc(c(cc1)F)F > (897) 2-(3,4-difluorophenyl)ethylamine > (897) 1 > (897) 4 > (897) 2 > (897) -2.96941375732422 > (897) 1.63147056102753 > (897) 0 > (897) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.0100 -0.5000 0.0000 C 0 0 0 0 0 0 0.0100 0.5100 0.0000 C 0 0 0 0 0 0 -0.8600 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8600 -1.0100 0.0000 C 0 0 0 0 0 0 -2.5900 1.0000 0.0000 F 0 0 0 0 0 0 0.8700 1.0100 0.0000 F 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.4900 0.0000 C 0 0 0 0 0 0 2.5900 -0.9900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 9 10 1 0 10 11 1 0 M END > (898) L300241 > (898) C8H9F2N > (898) 157.163009643555 > (898) > (898) 12 > (898) B > (898) 4 > (898) MyriaScreenII > (898) http://myriascreen.com/ > (898) c1(ccc(cc1F)F)CCN > (898) 2-(2,4-difluorophenyl)ethylamine > (898) 1 > (898) 4 > (898) 2 > (898) -2.9870171546936 > (898) 1.61489570140839 > (898) 0 > (898) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.0100 -0.5000 0.0000 C 0 0 0 0 0 0 0.0100 0.5100 0.0000 C 0 0 0 0 0 0 -0.8600 1.0000 0.0000 C 0 0 0 0 0 0 -1.7200 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8600 -1.0100 0.0000 C 0 0 0 0 0 0 -2.5900 -1.0000 0.0000 F 0 0 0 0 0 0 0.8700 1.0100 0.0000 F 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.4900 0.0000 C 0 0 0 0 0 0 2.5900 -0.9900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 9 10 1 0 10 11 1 0 M END > (899) L300276 > (899) C8H9F2N > (899) 157.163009643555 > (899) > (899) 12 > (899) C > (899) 4 > (899) MyriaScreenII > (899) http://myriascreen.com/ > (899) c1(cc(ccc1F)F)CCN > (899) 2-(2,5-difluorophenyl)ethylamine > (899) 1 > (899) 4 > (899) 2 > (899) -2.95535254478455 > (899) 1.50481474399567 > (899) 0 > (899) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -0.8700 3.5000 0.0000 C 0 0 0 0 0 0 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0.8700 3.5000 0.0000 C 0 0 0 0 0 0 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 3.5000 0.0000 C 0 0 0 0 0 0 -1.7300 4.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 N 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 11 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 24 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (900) L300918 > (900) C22H20N2 > (900) 312.414276123047 > (900) > (900) 12 > (900) D > (900) 4 > (900) MyriaScreenII > (900) http://myriascreen.com/ > (900) c12cccc(c1cccc2)C(C(N)c1cccc2c1cccc2)N > (900) 1,2-dinaphthylethane-1,2-diamine > (900) 2 > (900) 4 > (900) 3 > (900) -4.96361017227173 > (900) 4.90938282012939 > (900) 0 > (900) 4 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 1.7300 4.2500 0.0000 C 0 0 0 0 0 0 0.8700 4.7500 0.0000 C 0 0 0 0 0 0 0.0000 4.2500 0.0000 C 0 0 0 0 0 0 0.0000 3.2500 0.0000 C 0 0 0 0 0 0 0.8700 2.7500 0.0000 C 0 0 0 0 0 0 1.7300 3.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.7500 0.0000 N 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -2.7500 0.0000 Cl 0 0 0 0 0 0 0.0000 1.2500 0.0000 N 0 0 0 0 0 0 0.8700 5.7500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 17 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (901) L300926 > (901) C14H14Cl2N2 > (901) 281.184051513672 > (901) > (901) 12 > (901) E > (901) 4 > (901) MyriaScreenII > (901) http://myriascreen.com/ > (901) c1c(ccc(c1)C(C(N)c1ccc(cc1)Cl)N)Cl > (901) 1,2-bis(4-chlorophenyl)ethane-1,2-diamine > (901) 2 > (901) 4 > (901) 1 > (901) -4.02543306350708 > (901) 3.36024379730225 > (901) 0 > (901) 4 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 1 0 0 0 0 0999 V2000 -3.0800 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0800 -1.7500 0.0000 C 0 0 0 0 0 0 -2.2100 -2.2500 0.0000 C 0 0 0 0 0 0 -1.3400 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3400 -0.7500 0.0000 C 0 0 0 0 0 0 -2.2100 -0.2500 0.0000 C 0 0 0 0 0 0 -0.3900 -0.4400 0.0000 C 0 0 0 0 0 0 0.2000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.3900 -2.0600 0.0000 N 0 0 0 0 0 0 -0.3900 -3.0600 0.0000 C 0 0 0 0 0 0 0.4800 0.0600 0.0000 C 0 0 1 0 0 0 1.0400 0.3900 0.0000 H 0 0 0 0 0 0 1.3400 -0.4400 0.0000 C 0 0 0 0 0 0 2.2100 0.0600 0.0000 C 0 0 0 0 0 0 3.0800 -0.4300 0.0000 O 0 0 0 0 0 0 2.2100 1.0600 0.0000 O 0 0 0 0 0 0 0.4800 1.0600 0.0000 C 0 0 0 0 0 0 1.3400 1.5600 0.0000 C 0 0 0 0 0 0 1.3400 2.5600 0.0000 C 0 0 0 0 0 0 0.4800 3.0600 0.0000 C 0 0 0 0 0 0 -0.3900 2.5600 0.0000 C 0 0 0 0 0 0 -0.3900 1.5600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 11 7 1 0 8 9 1 0 9 10 1 0 11 12 1 1 11 13 1 0 11 17 1 0 13 14 1 0 14 15 1 0 14 16 2 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (902) T340316 > (902) C18H17NO2 > (902) 279.338531494141 > (902) > (902) 12 > (902) F > (902) 4 > (902) MyriaScreenII > (902) http://myriascreen.com/ > (902) c1ccc2c(c1)c(cn2C)[C@@H](CC(O)=O)c1ccccc1 > (902) (3S)-3-(1-methylindol-3-yl)-3-phenylpropanoic acid > (902) 3 > (902) 4 > (902) 4 > (902) -4.72739601135254 > (902) 4.8088231086731 > (902) 2 > (902) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.5100 0.4800 0.0000 N 0 0 0 0 0 0 -2.5100 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 N 0 0 0 0 0 0 -0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 1.9400 0.0000 O 0 0 0 0 0 0 0.0000 0.9700 0.0000 N 0 0 0 0 0 0 0.8400 0.4800 0.0000 C 0 0 0 0 0 0 0.8400 -0.4800 0.0000 N 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 2.5100 0.4800 0.0000 C 0 0 0 0 0 0 3.3500 0.9700 0.0000 C 0 0 0 0 0 0 3.3500 1.9400 0.0000 C 0 0 0 0 0 0 2.5100 2.4200 0.0000 C 0 0 0 0 0 0 1.6800 1.9400 0.0000 C 0 0 0 0 0 0 0.0000 1.9400 0.0000 C 0 0 0 0 0 0 -1.6800 -1.9400 0.0000 C 0 0 0 0 0 0 -0.8400 -2.4200 0.0000 C 0 0 0 0 0 0 -3.3500 -0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 18 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 1 0 M END > (903) L305987 > (903) C14H14N4O2 > (903) 270.290924072266 > (903) > (903) 12 > (903) G > (903) 4 > (903) MyriaScreenII > (903) http://myriascreen.com/ > (903) [nH]1c(n(c2c(c1=O)n(c(n2)c1ccccc1)C)CC)=O > (903) 3-ethyl-7-methyl-8-phenyl-1,3,7-trihydropurine-2,6-dione > (903) 6 > (903) 4 > (903) 1 > (903) -3.81076073646545 > (903) 2.07032489776611 > (903) 2 > (903) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.5000 0.0000 N 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 13 2 0 3 4 1 0 3 12 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 1 0 10 11 2 0 M END > (904) L305995 > (904) C8H11N3O2 > (904) 181.194366455078 > (904) > (904) 12 > (904) H > (904) 4 > (904) MyriaScreenII > (904) http://myriascreen.com/ > (904) [nH]1c(n(c(cc1=O)NCC=C)C)=O > (904) 1-methyl-6-(prop-2-enylamino)-1,3-dihydropyrimidine-2,4-dione > (904) 5 > (904) 4 > (904) 2 > (904) -2.42281317710876 > (904) -0.790514409542084 > (904) 2 > (904) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.7900 -0.2300 0.0000 O 0 0 0 0 0 0 -1.5800 0.2300 0.0000 C 0 0 0 0 0 0 -1.5800 1.1400 0.0000 C 0 0 0 0 0 0 0.0000 1.1400 0.0000 C 0 0 0 0 0 0 0.0000 0.2300 0.0000 C 0 0 0 0 0 0 0.7900 -0.2300 0.0000 C 0 0 0 0 0 0 0.7900 -1.1400 0.0000 N 0 0 0 0 0 0 2.3600 -1.1400 0.0000 N 0 0 0 0 0 0 2.3600 -0.2300 0.0000 C 0 0 0 0 0 0 1.5800 0.2300 0.0000 O 0 0 0 0 0 0 3.1500 0.2300 0.0000 N 0 0 0 0 0 0 -2.3600 -0.2300 0.0000 N 0 0 0 0 0 0 -3.1500 0.2300 0.0000 O 0 0 0 0 0 0 -2.3600 -1.1400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 12 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 12 13 2 0 12 14 1 0 M CHG 2 12 1 14 -1 M END > (905) L306037 > (905) C6H4N4O4 > (905) 196.122314453125 > (905) > (905) 12 > (905) A > (905) 5 > (905) MyriaScreenII > (905) http://myriascreen.com/ > (905) o1c(ccc1c1nnc(o1)N)[N+](=O)[O-] > (905) 5-(5-nitro-2-furyl)-1,3,4-oxadiazole-2-ylamine > (905) 8 > (905) 4 > (905) 1 > (905) -2.59616827964783 > (905) 0.282365798950195 > (905) 4 > (905) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.4900 -1.4400 0.0000 O 0 0 0 0 0 0 -3.3200 -0.9600 0.0000 C 0 0 0 0 0 0 -3.3200 0.0000 0.0000 C 0 0 0 0 0 0 -1.6600 0.0000 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 1.6600 0.0000 0.0000 N 0 0 0 0 0 0 2.4900 0.4800 0.0000 C 0 0 0 0 0 0 3.3200 0.0000 0.0000 C 0 0 0 0 0 0 3.3200 -0.9600 0.0000 O 0 0 0 0 0 0 2.4900 -1.4400 0.0000 C 0 0 0 0 0 0 1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 0.8300 1.4400 0.0000 S 0 0 0 0 0 0 -0.8300 1.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 16 2 0 7 8 1 0 8 9 1 0 8 15 2 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (906) L306339 > (906) C10H12N2O3S > (906) 240.282958984375 > (906) > (906) 12 > (906) B > (906) 5 > (906) MyriaScreenII > (906) http://myriascreen.com/ > (906) o1ccc(c1)C(NC(N1CCOCC1)=S)=O > (906) 3-furyl-N-(morpholin-4-ylthioxomethyl)carboxamide > (906) 5 > (906) 4 > (906) 1 > (906) -2.80006980895996 > (906) -0.547381281852722 > (906) 3 > (906) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.7800 -0.7300 0.0000 O 0 0 0 0 0 0 -4.6200 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6200 0.7300 0.0000 C 0 0 0 0 0 0 -2.9400 0.7300 0.0000 C 0 0 0 0 0 0 -2.9500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 N 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 0.7300 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 N 0 0 0 0 0 0 1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 2.9400 -0.7300 0.0000 C 0 0 0 0 0 0 2.9400 -1.7000 0.0000 C 0 0 0 0 0 0 3.7800 -2.1800 0.0000 C 0 0 0 0 0 0 4.6200 -1.7000 0.0000 C 0 0 0 0 0 0 4.6200 -0.7300 0.0000 C 0 0 0 0 0 0 3.7800 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 2.1800 0.0000 S 0 0 0 0 0 0 -2.1000 2.1800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 22 2 0 7 8 1 0 8 9 1 0 8 21 2 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (907) L306347 > (907) C16H17N3O2S > (907) 315.39599609375 > (907) > (907) 12 > (907) C > (907) 5 > (907) MyriaScreenII > (907) http://myriascreen.com/ > (907) o1ccc(c1)C(NC(N1CCN(CC1)c1ccccc1)=S)=O > (907) 3-furyl-N-[(4-phenylpiperazinyl)thioxomethyl]carboxamide > (907) 5 > (907) 4 > (907) 1 > (907) -3.99450540542603 > (907) 1.92673516273499 > (907) 2 > (907) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -2.0400 0.4800 0.0000 N 0 0 0 0 0 0 -2.0400 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2100 -0.9600 0.0000 N 0 0 0 0 0 0 -0.3800 -0.4800 0.0000 C 0 0 0 0 0 0 -0.3800 0.4800 0.0000 C 0 0 0 0 0 0 -1.2100 0.9600 0.0000 C 0 0 0 0 0 0 -1.2100 1.9100 0.0000 O 0 0 0 0 0 0 1.2800 0.4800 0.0000 N 0 0 0 0 0 0 1.2800 -0.4800 0.0000 C 0 0 0 0 0 0 0.4500 -0.9600 0.0000 N 0 0 0 0 0 0 0.4500 -1.9100 0.0000 C 0 0 0 0 0 0 2.1000 -0.9600 0.0000 N 0 0 0 0 0 0 -1.2100 -1.9100 0.0000 C 0 0 0 0 0 0 -2.8700 -0.9600 0.0000 O 0 0 0 0 0 0 -2.8700 0.9600 0.0000 C 0 0 0 0 0 0 2.8700 -0.2400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 1 0 3 13 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 1 0 M END > (908) L307513 > (908) C8H12ClN5O2 > (908) 245.668487548828 > (908) > (908) 12 > (908) D > (908) 5 > (908) MyriaScreenII > (908) http://myriascreen.com/ > (908) n1(c(n(c2c(c1=O)nc(n2C)N)C)=O)C.Cl > (908) 8-amino-1,3,9-trimethyl-1,3-dihydropurine-2,6-dione, chloride > (908) 7 > (908) 4 > (908) 0 > (908) -3.0607705116272 > (908) 0.459508270025253 > (908) 2 > (908) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 2.7500 0.0000 O 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 O 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -3.2500 0.0000 C 0 0 0 0 0 0 0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 O 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 2.7500 0.0000 C 0 0 0 0 0 0 -3.0300 3.2500 0.0000 C 0 0 0 0 0 0 -3.9000 2.7500 0.0000 C 0 0 0 0 0 0 -3.9000 1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (909) L307823 > (909) C20H19NO3 > (909) 321.375793457031 > (909) > (909) 12 > (909) E > (909) 5 > (909) MyriaScreenII > (909) http://myriascreen.com/ > (909) c1(cn(c(cc1=O)CO)Cc1ccccc1)OCc1ccccc1 > (909) 2-(hydroxymethyl)-5-(phenylmethoxy)-1-benzylhydropyridin-4-one > (909) 4 > (909) 4 > (909) 5 > (909) -4.31587409973145 > (909) 2.7729549407959 > (909) 3 > (909) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 0.0000 1.1800 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 -0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 -2.4600 -0.2400 0.0000 N 0 0 0 0 0 0 -2.4600 -1.1800 0.0000 N 0 0 0 0 0 0 -1.6400 -1.6600 0.0000 N 0 0 0 0 0 0 -0.8200 -1.1800 0.0000 N 0 0 0 0 0 0 0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 1.6400 0.2400 0.0000 C 0 0 0 0 0 0 1.6400 1.1800 0.0000 C 0 0 0 0 0 0 0.8200 1.6600 0.0000 C 0 0 0 0 0 0 2.4600 -0.2400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 1 0 3 7 2 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 M END > (910) L307882 > (910) C7H5ClN4 > (910) 180.59635925293 > (910) > (910) 12 > (910) F > (910) 5 > (910) MyriaScreenII > (910) http://myriascreen.com/ > (910) c1c(c2n[nH]nn2)cc(cc1)Cl > (910) 5-(3-chlorophenyl)-2H-1,2,3,4-tetraazole > (910) 4 > (910) 4 > (910) 0 > (910) -3.20877909660339 > (910) 2.1799111366272 > (910) 0 > (910) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.8400 -2.1800 0.0000 N 0 0 0 0 0 0 0.0000 -1.7000 0.0000 N 0 0 0 0 0 0 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 1.6700 -1.7000 0.0000 C 0 0 0 0 0 0 2.5100 -2.1800 0.0000 S 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 3.3600 -0.7300 0.0000 C 0 0 0 0 0 0 4.2000 -0.2400 0.0000 C 0 0 0 0 0 0 4.2000 0.7300 0.0000 C 0 0 0 0 0 0 3.3600 1.2100 0.0000 C 0 0 0 0 0 0 2.5200 0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 -2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 -3.3600 1.2100 0.0000 N 0 0 0 0 0 0 -4.2000 0.7300 0.0000 C 0 0 0 0 0 0 -3.3600 2.1800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 3 13 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 19 21 1 0 M END > (911) L308188 > (911) C16H18N4S > (911) 298.411865234375 > (911) > (911) 12 > (911) G > (911) 5 > (911) MyriaScreenII > (911) http://myriascreen.com/ > (911) N1NC(N(C1=S)c1ccccc1)c1ccc(cc1)N(C)C > (911) 5-[4-(dimethylamino)phenyl]-4-phenyl-1,2,4-triazolidine-3-thione > (911) 4 > (911) 4 > (911) 0 > (911) -4.33333396911621 > (911) 3.62848591804504 > (911) 0 > (911) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.6600 -1.6700 0.0000 S 0 0 0 0 0 0 -2.4900 -1.2000 0.0000 C 0 0 0 0 0 0 -2.4900 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 -0.2400 0.0000 N 0 0 0 0 0 0 -0.8300 -1.2000 0.0000 C 0 0 0 0 0 0 -0.0100 -1.6700 0.0000 S 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 1.6600 0.2400 0.0000 C 0 0 0 0 0 0 1.6600 1.2000 0.0000 C 0 0 0 0 0 0 0.8300 1.6700 0.0000 C 0 0 0 0 0 0 0.0000 1.2000 0.0000 C 0 0 0 0 0 0 2.4900 -0.2400 0.0000 S 0 0 0 0 0 0 3.3100 0.2400 0.0000 C 0 0 0 0 0 0 -3.3100 0.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 3 15 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 13 14 1 0 M END > (912) L308242 > (912) C10H9NOS3 > (912) 255.385604858398 > (912) > (912) 12 > (912) H > (912) 5 > (912) MyriaScreenII > (912) http://myriascreen.com/ > (912) S1CC(N(C1=S)c1cc(ccc1)SC)=O > (912) 3-(3-methylthiophenyl)-2-thioxo-1,3-thiazolidin-4-one > (912) 2 > (912) 4 > (912) 1 > (912) -3.6965389251709 > (912) 1.94851064682007 > (912) 1 > (912) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.0000 0.0000 O 0 0 0 0 0 0 -2.0800 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 1.4500 0.0000 C 0 0 0 0 0 0 -0.4100 1.4500 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4100 0.0000 0.0000 C 0 0 0 0 0 0 1.2500 0.4800 0.0000 S 0 0 0 0 0 0 1.2500 1.4400 0.0000 O 0 0 0 0 0 0 1.2500 -0.4800 0.0000 O 0 0 0 0 0 0 2.0800 0.0000 0.0000 C 0 0 0 0 0 0 2.0800 -0.9600 0.0000 C 0 0 0 0 0 0 2.9200 -1.4500 0.0000 C 0 0 0 0 0 0 3.7500 -0.9600 0.0000 C 0 0 0 0 0 0 3.7500 0.0000 0.0000 C 0 0 0 0 0 0 2.9200 0.4800 0.0000 C 0 0 0 0 0 0 -2.9200 0.0000 0.0000 N 0 0 0 0 0 0 -3.7500 0.4800 0.0000 O 0 0 0 0 0 0 -2.9200 -0.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 18 1 0 M CHG 2 16 1 18 -1 M END > (913) L308382 > (913) C11H9NO5S > (913) 267.26220703125 > (913) > (913) 12 > (913) A > (913) 6 > (913) MyriaScreenII > (913) http://myriascreen.com/ > (913) o1c(ccc1CS(=O)(=O)c1ccccc1)[N+](=O)[O-] > (913) {[(5-nitro-2-furyl)methyl]sulfonyl}benzene > (913) 6 > (913) 4 > (913) 2 > (913) -3.82955169677734 > (913) 2.67534255981445 > (913) 5 > (913) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 2.0900 -0.2400 0.0000 S 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 N 0 0 0 0 0 0 2.9300 1.2100 0.0000 N 0 0 0 0 0 0 2.9200 0.2400 0.0000 C 0 0 0 0 0 0 3.7600 -0.2400 0.0000 S 0 0 0 0 0 0 0.4200 -0.2400 0.0000 S 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 -1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 0.2400 0.0000 C 0 0 0 0 0 0 -2.9200 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9200 -1.2100 0.0000 C 0 0 0 0 0 0 -2.0900 -1.6900 0.0000 C 0 0 0 0 0 0 -1.2500 -1.2100 0.0000 C 0 0 0 0 0 0 -3.7600 0.2400 0.0000 C 0 0 0 0 0 0 -3.7600 1.2100 0.0000 C 0 0 0 0 0 0 -2.9200 1.6900 0.0000 C 0 0 0 0 0 0 -2.0900 1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 18 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (914) L313181 > (914) C13H10N2S3 > (914) 290.433868408203 > (914) > (914) 12 > (914) B > (914) 6 > (914) MyriaScreenII > (914) http://myriascreen.com/ > (914) s1c(nnc1S)SCc1c2c(ccc1)cccc2 > (914) 5-(naphthylmethylthio)-1,3,4-thiadiazole-2-thiol > (914) 2 > (914) 4 > (914) 4 > (914) -4.61843776702881 > (914) 4.39512634277344 > (914) 0 > (914) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.4900 0.0000 N 0 0 0 0 0 0 -1.6900 0.9700 0.0000 N 0 0 0 0 0 0 -1.6900 1.9500 0.0000 C 0 0 0 0 0 0 0.0000 1.9500 0.0000 C 0 0 0 0 0 0 -0.0100 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 2.4400 0.0000 S 0 0 0 0 0 0 0.8400 3.4100 0.0000 C 0 0 0 0 0 0 1.6900 3.9000 0.0000 C 0 0 0 0 0 0 1.6900 4.8700 0.0000 C 0 0 0 0 0 0 0.8400 5.3600 0.0000 C 0 0 0 0 0 0 0.0000 4.8700 0.0000 C 0 0 0 0 0 0 0.0000 3.9000 0.0000 C 0 0 0 0 0 0 0.8400 6.3300 0.0000 C 0 0 0 0 0 0 -2.5300 2.4400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 S 0 0 0 0 0 0 0.0000 -0.9700 0.0000 O 0 0 0 0 0 0 -1.6900 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 -1.9500 0.0000 C 0 0 0 0 0 0 -2.5200 -2.4400 0.0000 C 0 0 0 0 0 0 -3.3700 -1.9500 0.0000 C 0 0 0 0 0 0 -3.3700 -0.9800 0.0000 C 0 0 0 0 0 0 -2.5300 -0.4900 0.0000 C 0 0 0 0 0 0 -4.2100 -2.4400 0.0000 C 0 0 0 0 0 0 -1.6900 0.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 2 0 3 4 1 0 3 15 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 2 0 16 18 1 0 16 25 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (915) L314226 > (915) C19H20N2O2S2 > (915) 372.512084960938 > (915) > (915) 12 > (915) C > (915) 6 > (915) MyriaScreenII > (915) http://myriascreen.com/ > (915) n1(nc(c(c1C)Sc1ccc(cc1)C)C)S(=O)(c1ccc(cc1)C)=O > (915) 3,5-dimethyl-1-[(4-methylphenyl)sulfonyl]-4-(4-methylphenylthio)pyrazole > (915) 4 > (915) 3 > (915) 1 > (915) -5.63778686523438 > (915) 6.30312395095825 > (915) 2 > (915) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 4.7600 0.7500 0.0000 C 0 0 0 0 0 0 4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 O 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.2500 0.0000 O 0 0 0 0 0 0 -2.1700 0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -2.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -0.7500 0.0000 O 0 0 0 0 0 0 -3.0300 2.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 24 1 0 17 18 2 0 18 19 1 0 18 23 1 0 19 20 2 0 19 21 1 0 21 22 1 0 M END > (916) L315273 > (916) C20H18O4 > (916) 322.360534667969 > (916) > (916) 12 > (916) D > (916) 6 > (916) MyriaScreenII > (916) http://myriascreen.com/ > (916) c1(ccc2c(c1)cccc2)OCC(=O)c1c(cc(c(c1)CC)O)O > (916) 1-(5-ethyl-2,4-dihydroxyphenyl)-2-(2-naphthyloxy)ethan-1-one > (916) 4 > (916) 4 > (916) 7 > (916) -4.71682024002075 > (916) 4.57571458816528 > (916) 4 > (916) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 1.2400 -1.6600 0.0000 N 0 0 0 0 0 0 0.4100 -1.1900 0.0000 N 0 0 0 0 0 0 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 2.0600 -0.2400 0.0000 C 0 0 0 0 0 0 2.0600 -1.1900 0.0000 C 0 0 0 0 0 0 2.8800 -1.6600 0.0000 N 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 -1.2300 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0500 0.2400 0.0000 C 0 0 0 0 0 0 -2.0500 1.1900 0.0000 C 0 0 0 0 0 0 -1.2300 1.6600 0.0000 C 0 0 0 0 0 0 -0.4100 1.1900 0.0000 C 0 0 0 0 0 0 -2.8800 1.6600 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 M END > (917) L317861 > (917) C9H8BrN3 > (917) 238.08674621582 > (917) > (917) 12 > (917) E > (917) 6 > (917) MyriaScreenII > (917) http://myriascreen.com/ > (917) [nH]1nc(cc1N)c1ccc(cc1)Br > (917) 3-(4-bromophenyl)pyrazole-5-ylamine > (917) 3 > (917) 4 > (917) 0 > (917) -3.5297794342041 > (917) 3.15763187408447 > (917) 0 > (917) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.2600 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 1.6900 0.0000 C 0 0 0 0 0 0 2.1000 1.6900 0.0000 C 0 0 0 0 0 0 2.0900 0.7300 0.0000 C 0 0 0 0 0 0 2.9300 0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 2.1800 0.0000 C 0 0 0 0 0 0 -1.2500 1.6900 0.0000 C 0 0 0 0 0 0 -2.0900 2.1800 0.0000 C 0 0 0 0 0 0 -2.0900 3.1500 0.0000 C 0 0 0 0 0 0 -1.2500 3.6300 0.0000 C 0 0 0 0 0 0 -0.4200 3.1500 0.0000 C 0 0 0 0 0 0 -2.9300 3.6300 0.0000 Br 0 0 0 0 0 0 1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 0.4200 -2.1800 0.0000 C 0 0 0 0 0 0 1.2600 -2.6600 0.0000 C 0 0 0 0 0 0 2.1000 -2.1800 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 1.2600 -3.6300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (918) L318159 > (918) C16H14BrN3 > (918) 328.211364746094 > (918) > (918) 12 > (918) F > (918) 6 > (918) MyriaScreenII > (918) http://myriascreen.com/ > (918) n1(nc(cc1N)c1ccc(cc1)Br)c1ccc(cc1)C > (918) 3-(4-bromophenyl)-1-(4-methylphenyl)pyrazole-5-ylamine > (918) 3 > (918) 3 > (918) 0 > (918) -5.04226779937744 > (918) 6.0351414680481 > (918) 0 > (918) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.2600 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 1.6900 0.0000 C 0 0 0 0 0 0 2.1000 1.6900 0.0000 C 0 0 0 0 0 0 2.0900 0.7300 0.0000 C 0 0 0 0 0 0 2.9300 0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 2.1800 0.0000 C 0 0 0 0 0 0 -1.2500 1.6900 0.0000 C 0 0 0 0 0 0 -2.0900 2.1800 0.0000 C 0 0 0 0 0 0 -2.0900 3.1500 0.0000 C 0 0 0 0 0 0 -1.2500 3.6300 0.0000 C 0 0 0 0 0 0 -0.4200 3.1500 0.0000 C 0 0 0 0 0 0 -2.9300 3.6300 0.0000 F 0 0 0 0 0 0 1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 0.4200 -2.1800 0.0000 C 0 0 0 0 0 0 1.2600 -2.6600 0.0000 C 0 0 0 0 0 0 2.1000 -2.1800 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 1.2600 -3.6300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (919) L318345 > (919) C15H11F2N3 > (919) 271.269378662109 > (919) > (919) 12 > (919) G > (919) 6 > (919) MyriaScreenII > (919) http://myriascreen.com/ > (919) n1(nc(cc1N)c1ccc(cc1)F)c1ccc(cc1)F > (919) 1,3-bis(4-fluorophenyl)pyrazole-5-ylamine > (919) 3 > (919) 4 > (919) 0 > (919) -4.51143598556519 > (919) 4.8141918182373 > (919) 0 > (919) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.2600 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 1.6900 0.0000 C 0 0 0 0 0 0 2.1000 1.6900 0.0000 C 0 0 0 0 0 0 2.0900 0.7300 0.0000 C 0 0 0 0 0 0 2.9300 0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 2.1800 0.0000 C 0 0 0 0 0 0 -1.2500 1.6900 0.0000 C 0 0 0 0 0 0 -2.0900 2.1800 0.0000 C 0 0 0 0 0 0 -2.0900 3.1500 0.0000 C 0 0 0 0 0 0 -1.2500 3.6300 0.0000 C 0 0 0 0 0 0 -0.4200 3.1500 0.0000 C 0 0 0 0 0 0 -2.9300 3.6300 0.0000 C 0 0 0 0 0 0 1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 0.4200 -2.1800 0.0000 C 0 0 0 0 0 0 1.2600 -2.6600 0.0000 C 0 0 0 0 0 0 2.1000 -2.1800 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 1.2600 -3.6300 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (920) L318418 > (920) C16H14BrN3 > (920) 328.211364746094 > (920) > (920) 12 > (920) H > (920) 6 > (920) MyriaScreenII > (920) http://myriascreen.com/ > (920) n1(nc(cc1N)c1ccc(cc1)C)c1ccc(cc1)Br > (920) 1-(4-bromophenyl)-3-(4-methylphenyl)pyrazole-5-ylamine > (920) 3 > (920) 3 > (920) 0 > (920) -5.04409742355347 > (920) 6.04145383834839 > (920) 0 > (920) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 6.7800 -2.9200 0.0000 C 0 0 0 0 0 0 5.7800 -2.9200 0.0000 C 0 0 0 0 0 0 5.2900 -2.0500 0.0000 C 0 0 0 0 0 0 5.7900 -1.1900 0.0000 C 0 0 0 0 0 0 5.2900 -0.3200 0.0000 C 0 0 0 0 0 0 4.2900 -0.3200 0.0000 C 0 0 0 0 0 0 3.8000 0.5400 0.0000 C 0 0 0 0 0 0 2.8000 0.5400 0.0000 N 0 0 0 0 0 0 2.3000 -0.3100 0.0000 C 0 0 0 0 0 0 1.3000 -0.3100 0.0000 C 0 0 0 0 0 0 0.8100 0.5500 0.0000 N 0 0 0 0 0 0 -0.1900 0.5500 0.0000 C 0 0 0 0 0 0 -1.1900 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.3500 0.0000 C 0 0 0 0 0 0 -2.7300 1.3100 0.0000 C 0 0 0 0 0 0 -3.2100 0.4100 0.0000 C 0 0 0 0 0 0 -4.2100 0.3700 0.0000 C 0 0 0 0 0 0 -4.7400 1.2200 0.0000 C 0 0 0 0 0 0 -5.7500 1.1900 0.0000 C 0 0 0 0 0 0 -6.2800 2.0300 0.0000 C 0 0 0 0 0 0 -5.8100 2.9200 0.0000 C 0 0 0 0 0 0 -7.2800 1.9900 0.0000 C 0 0 0 0 0 0 -4.2700 2.1100 0.0000 C 0 0 0 0 0 0 -3.2700 2.1500 0.0000 C 0 0 0 0 0 0 -0.1900 1.5500 0.0000 O 0 0 0 0 0 0 1.3000 1.4100 0.0000 C 0 0 0 0 0 0 2.3000 1.4000 0.0000 C 0 0 0 0 0 0 6.7800 -1.1900 0.0000 C 0 0 0 0 0 0 7.2800 -2.0500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 29 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 28 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 27 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 25 2 0 13 14 2 0 14 15 1 0 15 16 1 0 15 24 2 0 16 17 2 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 1 0 20 21 1 0 20 22 1 0 23 24 1 0 26 27 1 0 28 29 2 0 M END > (921) ST019295 > (921) C26H32N2O > (921) 388.552947998047 > (921) > (921) 12 > (921) A > (921) 7 > (921) MyriaScreenII > (921) http://myriascreen.com/ > (921) c1ccc(/C=C\CN2CCN(C(/C=C\c3ccc(cc3)CC(C)C)=O)CC2)cc1 > (921) (2E)-1-[4-((2E)-3-phenylprop-2-enyl)piperazinyl]-3-[4-(2-methylpropyl)phenyl]p rop-2-en-1-one > (921) 3 > (921) 3 > (921) 3 > (921) -6.12262058258057 > (921) 6.86818552017212 > (921) 1 > (921) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 5.5300 -1.1500 0.0000 C 0 0 0 0 0 0 5.0300 -2.0300 0.0000 C 0 0 0 0 0 0 4.0200 -2.0200 0.0000 C 0 0 0 0 0 0 3.5300 -1.1400 0.0000 C 0 0 0 0 0 0 4.0400 -0.2900 0.0000 C 0 0 0 0 0 0 5.0400 -0.2900 0.0000 C 0 0 0 0 0 0 3.5300 0.5900 0.0000 F 0 0 0 0 0 0 2.5400 -1.1400 0.0000 N 0 0 0 0 0 0 2.0400 -0.2800 0.0000 C 0 0 0 0 0 0 1.0500 -0.2700 0.0000 C 0 0 0 0 0 0 0.5500 -1.1300 0.0000 N 0 0 0 0 0 0 0.0100 -0.2900 0.0000 C 0 0 0 0 0 0 -0.9800 -0.3300 0.0000 C 0 0 0 0 0 0 -1.5200 0.5100 0.0000 O 0 0 0 0 0 0 -1.4500 -1.2100 0.0000 N 0 0 0 0 0 0 -2.4500 -1.2500 0.0000 C 0 0 0 0 0 0 -2.9200 -2.1400 0.0000 C 0 0 0 0 0 0 -3.9200 -2.1800 0.0000 C 0 0 0 0 0 0 -4.4600 -1.3300 0.0000 C 0 0 0 0 0 0 -4.0100 -0.4400 0.0000 C 0 0 0 0 0 0 -3.0000 -0.4000 0.0000 C 0 0 0 0 0 0 -5.4600 -1.4200 0.0000 F 0 0 0 0 0 0 -2.1600 -2.7900 0.0000 F 0 0 0 0 0 0 1.0500 -2.0000 0.0000 C 0 0 0 0 0 0 2.0400 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 1 0 8 25 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 24 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 23 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 24 25 1 0 M END > (922) ST019306 > (922) C18H18F3N3O > (922) 349.355743408203 > (922) > (922) 12 > (922) B > (922) 7 > (922) MyriaScreenII > (922) http://myriascreen.com/ > (922) c1ccc(N2CCN(CC2)CC(Nc2c(cc(cc2)F)F)=O)c(F)c1 > (922) N-(2,4-difluorophenyl)-2-[4-(2-fluorophenyl)piperazinyl]acetamide > (922) 4 > (922) 4 > (922) 1 > (922) -4.25027656555176 > (922) 2.79545307159424 > (922) 1 > (922) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 13 0 0 0 0 0 0 0 0999 V2000 -1.4900 -0.9600 0.0000 C 0 0 0 0 0 0 -0.6600 -0.4600 0.0000 C 0 0 0 0 0 0 0.2200 0.0700 0.0000 C 0 0 0 0 0 0 1.2000 0.5800 0.0000 C 0 0 0 0 0 0 1.2000 1.6700 0.0000 O 0 0 0 0 0 0 2.0100 2.4200 0.0000 C 0 0 0 0 0 0 1.5900 3.3500 0.0000 N 0 0 0 0 0 0 2.9300 2.2700 0.0000 O 0 0 0 0 0 0 -2.3200 -0.4800 0.0000 N 0 0 0 0 0 0 -3.2800 -0.4600 0.0000 C 0 0 0 0 0 0 -3.7600 -1.2900 0.0000 C 0 0 0 0 0 0 -2.3300 -1.4400 0.0000 C 0 0 0 0 0 0 -2.7800 0.3600 0.0000 C 0 0 0 0 0 0 -3.7400 0.3600 0.0000 C 0 0 0 0 0 0 0.1300 -1.8100 0.0000 I 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 3 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 9 10 1 0 9 12 1 0 9 13 1 0 10 11 1 0 13 14 1 0 M CHG 2 9 1 15 -1 M END > (923) ST019343 > (923) C10H19IN2O2 > (923) 326.177612304688 > (923) Iodide > (923) 12 > (923) C > (923) 7 > (923) MyriaScreenII > (923) http://myriascreen.com/ > (923) C(C#CCOC(N)=O)[N+](C)(CC)CC.[I-] > (923) 4-(diethylmethylamino)but-2-ynyl aminooate, iodide > (923) 4 > (923) 4 > (923) 5 > (923) -3.56193399429321 > (923) 3.40871620178223 > (923) 2 > (923) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 4.3200 -2.6800 0.0000 C 0 0 0 0 0 0 3.3200 -2.6800 0.0000 C 0 0 0 0 0 0 2.9200 -1.7800 0.0000 C 0 0 0 0 0 0 1.9300 -1.6600 0.0000 C 0 0 0 0 0 0 1.3400 -2.4700 0.0000 C 0 0 0 0 0 0 1.7300 -3.3800 0.0000 C 0 0 0 0 0 0 2.7300 -3.4900 0.0000 C 0 0 0 0 0 0 0.3800 -2.1500 0.0000 S 0 0 0 0 0 0 0.3900 -1.1500 0.0000 C 0 0 0 0 0 0 -0.3200 -0.4500 0.0000 C 0 0 0 0 0 0 -1.1800 -0.9400 0.0000 C 0 0 0 0 0 0 -2.0500 -0.4400 0.0000 C 0 0 0 0 0 0 -2.0400 0.5600 0.0000 C 0 0 0 0 0 0 -1.1700 1.0500 0.0000 C 0 0 0 0 0 0 -0.3200 0.5600 0.0000 C 0 0 0 0 0 0 -2.9000 1.0600 0.0000 N 0 0 0 0 0 0 -2.9000 2.0600 0.0000 C 0 0 0 0 0 0 -3.6100 2.7800 0.0000 C 0 0 0 0 0 0 -4.3200 2.0600 0.0000 C 0 0 0 0 0 0 -2.9000 3.4900 0.0000 C 0 0 0 0 0 0 -4.3100 3.4800 0.0000 C 0 0 0 0 0 0 -1.9300 2.3300 0.0000 O 0 0 0 0 0 0 1.3400 -0.8500 0.0000 N 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 23 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 23 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 1 0 18 20 1 0 18 21 1 0 M END > (924) ST019486 > (924) C19H20N2OS > (924) 324.446685791016 > (924) > (924) 12 > (924) D > (924) 7 > (924) MyriaScreenII > (924) http://myriascreen.com/ > (924) Cc1cc2nc(sc2cc1)c1ccc(NC(C(C)(C)C)=O)cc1 > (924) 2,2-dimethyl-N-[4-(5-methylbenzothiazol-2-yl)phenyl]propanamide > (924) 3 > (924) 3 > (924) 0 > (924) -5.52560949325562 > (924) 6.73198556900024 > (924) 1 > (924) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 5.9000 1.7000 0.0000 C 0 0 0 0 0 0 5.9000 0.7300 0.0000 C 0 0 0 0 0 0 5.0600 0.2400 0.0000 C 0 0 0 0 0 0 4.2100 0.7300 0.0000 C 0 0 0 0 0 0 4.2200 1.7000 0.0000 C 0 0 0 0 0 0 5.0600 2.1900 0.0000 C 0 0 0 0 0 0 2.5400 1.7000 0.0000 N 0 0 0 0 0 0 2.5400 0.7300 0.0000 C 0 0 0 0 0 0 1.7000 0.2400 0.0000 C 0 0 0 0 0 0 0.8500 0.7300 0.0000 C 0 0 0 0 0 0 0.0100 0.2400 0.0000 N 0 0 0 0 0 0 -0.8300 0.7300 0.0000 C 0 0 0 0 0 0 -1.6700 0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 0.7300 0.0000 O 0 0 0 0 0 0 -3.3600 0.2400 0.0000 C 0 0 0 0 0 0 -3.3600 -0.7300 0.0000 C 0 0 0 0 0 0 -4.2100 -1.2200 0.0000 C 0 0 0 0 0 0 -4.2100 -2.1900 0.0000 C 0 0 0 0 0 0 -5.0500 -0.7300 0.0000 C 0 0 0 0 0 0 -5.0500 0.2400 0.0000 C 0 0 0 0 0 0 -5.9000 0.7300 0.0000 C 0 0 0 0 0 0 -4.2100 0.7300 0.0000 C 0 0 0 0 0 0 -0.8300 1.7000 0.0000 O 0 0 0 0 0 0 3.3700 0.2400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 24 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 8 24 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 23 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 22 1 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 M END > (925) ST019488 > (925) C19H21N3O2 > (925) 323.394744873047 > (925) > (925) 12 > (925) E > (925) 7 > (925) MyriaScreenII > (925) http://myriascreen.com/ > (925) c1ccc2c(nc([nH]2)CCNC(=O)COc2cc(C)cc(c2)C)c1 > (925) N-(2-benzimidazol-2-ylethyl)-2-(3,5-dimethylphenoxy)acetamide > (925) 5 > (925) 4 > (925) 4 > (925) -4.7913384437561 > (925) 4.50550365447998 > (925) 2 > (925) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -4.0500 1.3100 0.0000 C 0 0 0 0 0 0 -3.2100 1.8800 0.0000 C 0 0 0 0 0 0 -2.4300 1.2600 0.0000 C 0 0 0 0 0 0 -1.4400 1.5700 0.0000 C 0 0 0 0 0 0 -2.7700 0.3500 0.0000 N 0 0 0 0 0 0 -2.1400 -0.4300 0.0000 C 0 0 0 0 0 0 -1.1500 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8000 0.7000 0.0000 O 0 0 0 0 0 0 -0.4800 -1.0000 0.0000 N 0 0 0 0 0 0 0.5000 -0.7900 0.0000 C 0 0 0 0 0 0 0.8300 0.1300 0.0000 C 0 0 0 0 0 0 1.7900 0.3500 0.0000 C 0 0 0 0 0 0 2.4600 -0.3900 0.0000 C 0 0 0 0 0 0 2.1700 -1.3000 0.0000 C 0 0 0 0 0 0 1.1700 -1.5200 0.0000 C 0 0 0 0 0 0 3.4100 -0.1300 0.0000 C 0 0 0 0 0 0 4.1100 -0.8700 0.0000 C 0 0 0 0 0 0 3.8400 -1.8300 0.0000 C 0 0 0 0 0 0 4.4900 -2.5700 0.0000 C 0 0 0 0 0 0 5.4800 -2.3500 0.0000 N 0 0 0 0 0 0 5.7700 -1.3900 0.0000 C 0 0 0 0 0 0 5.1000 -0.6500 0.0000 C 0 0 0 0 0 0 -3.7600 0.3500 0.0000 N 0 0 0 0 0 0 -5.0400 1.6100 0.0000 N 0 0 0 0 0 0 -5.7700 0.9100 0.0000 O 0 0 0 0 0 0 -5.2400 2.5700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 23 2 0 1 24 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 23 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 24 25 2 0 24 26 1 0 M CHG 2 24 1 26 -1 M END > (926) ST019548 > (926) C18H17N5O3 > (926) 351.364868164063 > (926) > (926) 12 > (926) F > (926) 7 > (926) MyriaScreenII > (926) http://myriascreen.com/ > (926) c1(nn(CC(Nc2ccc(cc2)Cc2ccncc2)=O)c(c1)C)[N+]([O-])=O > (926) 2-(5-methyl-3-nitropyrazolyl)-N-[4-(4-pyridylmethyl)phenyl]acetamide > (926) 8 > (926) 4 > (926) 2 > (926) -4.30602502822876 > (926) 2.71756839752197 > (926) 3 > (926) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.9000 -1.0100 0.0000 C 0 0 0 0 0 0 -1.7500 -1.4900 0.0000 C 0 0 0 0 0 0 -1.7500 -2.5200 0.0000 C 0 0 0 0 0 0 -0.9000 -3.0100 0.0000 C 0 0 0 0 0 0 -0.0300 -2.5200 0.0000 C 0 0 0 0 0 0 -0.0300 -1.4900 0.0000 C 0 0 0 0 0 0 0.8500 -0.9800 0.0000 O 0 0 0 0 0 0 -2.6000 -3.0100 0.0000 C 0 0 0 0 0 0 -3.4600 -2.5200 0.0000 C 0 0 0 0 0 0 -3.4600 -1.4900 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0100 0.0000 C 0 0 0 0 0 0 -0.9000 0.0100 0.0000 C 0 0 0 0 0 0 -0.0300 0.5000 0.0000 N 0 0 0 0 0 0 0.8500 0.0100 0.0000 C 0 0 0 0 0 0 1.7100 0.5000 0.0000 C 0 0 0 0 0 0 1.7100 1.4900 0.0000 C 0 0 0 0 0 0 2.5900 1.9800 0.0000 C 0 0 0 0 0 0 2.5900 3.0100 0.0000 N 0 0 0 0 0 0 3.4600 1.4900 0.0000 O 0 0 0 0 0 0 0.8500 1.9800 0.0000 C 0 0 0 0 0 0 -0.0300 1.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 13 14 1 0 13 21 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 2 0 20 21 1 0 M END > (927) ST019613 > (927) C17H20N2O2 > (927) 284.358093261719 > (927) > (927) 12 > (927) G > (927) 7 > (927) MyriaScreenII > (927) http://myriascreen.com/ > (927) c1(c2c(cccc2)ccc1O)CN1CCC(C(=O)N)CC1 > (927) 1-[(2-hydroxynaphthyl)methyl]piperidine-4-carboxamide > (927) 4 > (927) 4 > (927) 3 > (927) -3.8066623210907 > (927) 2.24529314041138 > (927) 2 > (927) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 2.7800 -3.3200 0.0000 C 0 0 0 0 0 0 3.0000 -2.3400 0.0000 C 0 0 0 0 0 0 3.9500 -2.0400 0.0000 O 0 0 0 0 0 0 4.1700 -1.0700 0.0000 C 0 0 0 0 0 0 3.4300 -0.3900 0.0000 C 0 0 0 0 0 0 3.6500 0.5900 0.0000 C 0 0 0 0 0 0 2.9100 1.2700 0.0000 C 0 0 0 0 0 0 1.9700 0.9700 0.0000 N 0 0 0 0 0 0 1.2300 1.6400 0.0000 C 0 0 0 0 0 0 0.2700 1.3400 0.0000 N 0 0 0 0 0 0 -0.0500 0.3900 0.0000 C 0 0 0 0 0 0 0.5300 -0.4300 0.0000 S 0 0 0 0 0 0 -1.0600 0.4000 0.0000 O 0 0 0 0 0 0 -1.3500 1.3400 0.0000 C 0 0 0 0 0 0 -2.3000 1.6600 0.0000 C 0 0 0 0 0 0 -2.5000 2.6500 0.0000 C 0 0 0 0 0 0 -3.4300 2.9600 0.0000 C 0 0 0 0 0 0 -4.1800 2.2900 0.0000 C 0 0 0 0 0 0 -3.9700 1.3100 0.0000 C 0 0 0 0 0 0 -3.0300 0.9900 0.0000 C 0 0 0 0 0 0 -5.1200 2.6000 0.0000 Cl 0 0 0 0 0 0 -1.7500 3.3200 0.0000 Cl 0 0 0 0 0 0 -0.5300 1.9400 0.0000 N 0 0 0 0 0 0 1.7400 -0.0200 0.0000 C 0 0 0 0 0 0 2.4700 -0.6800 0.0000 C 0 0 0 0 0 0 5.1200 -0.7700 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 26 2 0 5 6 1 0 5 25 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 24 1 0 9 10 1 0 10 11 1 0 10 23 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 23 2 0 15 16 2 0 15 20 1 0 16 17 1 0 16 22 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 24 25 1 0 M END > (928) ST019621 > (928) C17H19Cl2N3O3S > (928) 416.327667236328 > (928) > (928) 12 > (928) H > (928) 7 > (928) MyriaScreenII > (928) http://myriascreen.com/ > (928) CCOC(C1CCN(Cn2nc(c3c(cc(cc3)Cl)Cl)oc2=S)CC1)=O > (928) ethyl 1-{[5-(2,4-dichlorophenyl)-2-thioxo-1,3,4-oxadiazolin-3-yl]methyl}piperi dine-4-carboxylate > (928) 6 > (928) 4 > (928) 5 > (928) -5.01479816436768 > (928) 4.20369720458984 > (928) 3 > (928) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.0800 0.6900 0.0000 C 0 0 0 0 0 0 -0.7800 -0.2000 0.0000 C 0 0 0 0 0 0 -1.8500 0.2100 0.0000 C 0 0 0 0 0 0 -1.8400 1.1900 0.0000 C 0 0 0 0 0 0 -0.8200 1.5900 0.0000 C 0 0 0 0 0 0 -0.5600 2.5200 0.0000 O 0 0 0 0 0 0 -2.6800 1.6700 0.0000 C 0 0 0 0 0 0 -3.5100 1.1900 0.0000 C 0 0 0 0 0 0 -3.5100 0.2200 0.0000 C 0 0 0 0 0 0 -2.6800 -0.2700 0.0000 C 0 0 0 0 0 0 -0.4700 -1.3100 0.0000 O 0 0 0 0 0 0 0.6000 0.0000 0.0000 C 0 0 0 0 0 0 1.5400 0.2500 0.0000 C 0 0 0 0 0 0 2.2100 -0.4500 0.0000 C 0 0 0 0 0 0 1.9600 -1.3800 0.0000 C 0 0 0 0 0 0 1.0100 -1.6300 0.0000 C 0 0 0 0 0 0 0.3400 -0.9400 0.0000 C 0 0 0 0 0 0 2.6600 -2.1100 0.0000 Cl 0 0 0 0 0 0 0.6100 1.3700 0.0000 N 0 0 0 0 0 0 1.5700 1.3700 0.0000 C 0 0 0 0 0 0 2.0600 2.2000 0.0000 C 0 0 0 0 0 0 3.0100 2.2000 0.0000 C 0 0 0 0 0 0 3.4900 1.3600 0.0000 C 0 0 0 0 0 0 3.0100 0.5200 0.0000 C 0 0 0 0 0 0 2.0400 0.5400 0.0000 C 0 0 0 0 0 0 3.5200 3.0800 0.0000 C 0 0 0 0 0 0 3.0200 3.9500 0.0000 O 0 0 0 0 0 0 3.5300 4.8300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 1 19 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 22 26 1 0 23 24 1 0 24 25 2 0 26 27 1 0 27 28 1 0 M END > (929) ST019631 > (929) C23H18ClNO3 > (929) 391.853546142578 > (929) > (929) 12 > (929) A > (929) 8 > (929) MyriaScreenII > (929) http://myriascreen.com/ > (929) C1(C(c2ccccc2C1=O)=O)(Nc1cc(COC)ccc1)c1ccc(Cl)cc1 > (929) 2-(4-chlorophenyl)-2-{[3-(methoxymethyl)phenyl]amino}-2-hydrocyclopenta[1,2-a] benzene-1,3-dione > (929) 4 > (929) 4 > (929) 3 > (929) -4.98003530502319 > (929) 4.09077501296997 > (929) 3 > (929) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -2.5300 1.5600 0.0000 C 0 0 0 0 0 0 -2.5300 0.5600 0.0000 C 0 0 0 0 0 0 -1.6600 0.0600 0.0000 C 0 0 0 0 0 0 -0.8000 0.5600 0.0000 C 0 0 0 0 0 0 -0.8000 1.5700 0.0000 C 0 0 0 0 0 0 -1.6700 2.0600 0.0000 C 0 0 0 0 0 0 0.1600 1.8800 0.0000 C 0 0 0 0 0 0 0.7500 1.0600 0.0000 C 0 0 0 0 0 0 0.1600 0.2500 0.0000 N 0 0 0 0 0 0 0.4700 -0.7000 0.0000 C 0 0 0 0 0 0 1.4400 -0.9100 0.0000 C 0 0 0 0 0 0 2.1000 -0.1600 0.0000 C 0 0 0 0 0 0 3.0800 -0.3700 0.0000 C 0 0 0 0 0 0 3.3900 -1.3200 0.0000 C 0 0 0 0 0 0 2.7200 -2.0600 0.0000 C 0 0 0 0 0 0 1.7500 -1.8500 0.0000 C 0 0 0 0 0 0 1.7900 0.7800 0.0000 Cl 0 0 0 0 0 0 -0.2000 -1.4400 0.0000 O 0 0 0 0 0 0 -3.3900 2.0600 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 18 2 0 11 12 1 0 11 16 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (930) ST019657 > (930) C15H11BrClNO > (930) 336.615173339844 > (930) > (930) 12 > (930) B > (930) 8 > (930) MyriaScreenII > (930) http://myriascreen.com/ > (930) c1(cc2CCN(C(=O)c3ccccc3Cl)c2cc1)Br > (930) 5-bromoindolinyl 2-chlorophenyl ketone > (930) 2 > (930) 4 > (930) 1 > (930) -4.77794122695923 > (930) 4.96341037750244 > (930) 1 > (930) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 1.2300 1.8500 0.0000 C 0 0 0 0 0 0 0.2200 1.8500 0.0000 C 0 0 0 0 0 0 -0.0900 2.8100 0.0000 N 0 0 0 0 0 0 0.7200 3.3700 0.0000 O 0 0 0 0 0 0 1.5400 2.8100 0.0000 C 0 0 0 0 0 0 2.4900 3.1000 0.0000 O 0 0 0 0 0 0 -0.2900 0.9800 0.0000 C 0 0 0 0 0 0 0.2200 0.1200 0.0000 C 0 0 0 0 0 0 -0.2900 -0.7400 0.0000 C 0 0 0 0 0 0 -1.2900 -0.7400 0.0000 C 0 0 0 0 0 0 -1.8000 0.1200 0.0000 C 0 0 0 0 0 0 -1.2900 0.9800 0.0000 C 0 0 0 0 0 0 -1.7700 -1.6000 0.0000 O 0 0 0 0 0 0 -2.7700 -1.6100 0.0000 C 0 0 0 0 0 0 -3.2500 -2.4700 0.0000 C 0 0 0 0 0 0 -4.2700 -2.4900 0.0000 C 0 0 0 0 0 0 -4.7600 -3.3700 0.0000 C 0 0 0 0 0 0 1.7200 0.9800 0.0000 C 0 0 0 0 0 0 2.7300 0.9800 0.0000 C 0 0 0 0 0 0 3.2200 0.1200 0.0000 C 0 0 0 0 0 0 4.2400 0.1200 0.0000 C 0 0 0 0 0 0 4.7600 -0.7300 0.0000 I 0 0 0 0 0 0 4.7200 0.9800 0.0000 C 0 0 0 0 0 0 4.2400 1.8500 0.0000 C 0 0 0 0 0 0 3.2200 1.8500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 2 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 19 20 1 0 19 25 2 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 M END > (931) ST019692 > (931) C20H18INO3 > (931) 447.272338867188 > (931) > (931) 12 > (931) C > (931) 8 > (931) MyriaScreenII > (931) http://myriascreen.com/ > (931) C1(/C(=NOC1=O)c1ccc(cc1)OCCCC)=C\c1cc(I)ccc1 > (931) 3-(4-butoxyphenyl)-4-[(3-iodophenyl)methylene]isoxazol-5-one > (931) 4 > (931) 3 > (931) 4 > (931) -5.83782196044922 > (931) 7.06128644943237 > (931) 3 > (931) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.4800 0.5300 0.0000 C 0 0 0 0 0 0 -2.4900 0.5300 0.0000 C 0 0 0 0 0 0 -2.8000 1.4900 0.0000 N 0 0 0 0 0 0 -1.9800 2.0600 0.0000 O 0 0 0 0 0 0 -1.1700 1.4900 0.0000 C 0 0 0 0 0 0 -0.2200 1.7900 0.0000 O 0 0 0 0 0 0 -3.0000 -0.3300 0.0000 C 0 0 0 0 0 0 -4.0000 -0.3300 0.0000 C 0 0 0 0 0 0 -4.5100 -1.1900 0.0000 C 0 0 0 0 0 0 -4.0000 -2.0600 0.0000 C 0 0 0 0 0 0 -3.0000 -2.0600 0.0000 C 0 0 0 0 0 0 -2.4900 -1.1900 0.0000 C 0 0 0 0 0 0 -0.9900 -0.3300 0.0000 C 0 0 0 0 0 0 0.0300 -0.3300 0.0000 C 0 0 0 0 0 0 0.5100 -1.1900 0.0000 C 0 0 0 0 0 0 1.5300 -1.1900 0.0000 C 0 0 0 0 0 0 2.0200 -0.3300 0.0000 C 0 0 0 0 0 0 1.5300 0.5300 0.0000 C 0 0 0 0 0 0 0.5100 0.5300 0.0000 C 0 0 0 0 0 0 3.0100 -0.3300 0.0000 O 0 0 0 0 0 0 3.5100 -1.1800 0.0000 C 0 0 0 0 0 0 4.5100 -1.1800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 2 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 1 0 21 22 1 0 M END > (932) ST019711 > (932) C18H21NO3 > (932) 299.369689941406 > (932) > (932) 12 > (932) D > (932) 8 > (932) MyriaScreenII > (932) http://myriascreen.com/ > (932) C1(/C(=NOC1=O)C1CCCCC1)=C\c1ccc(cc1)OCC > (932) 3-cyclohexyl-4-[(4-ethoxyphenyl)methylene]isoxazol-5-one > (932) 4 > (932) 4 > (932) 2 > (932) -4.96727132797241 > (932) 5.28869390487671 > (932) 3 > (932) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 1.7700 0.3900 0.0000 C 0 0 0 0 0 0 2.2800 -0.4600 0.0000 C 0 0 0 0 0 0 3.2900 -0.4600 0.0000 C 0 0 0 0 0 0 3.7900 0.3900 0.0000 C 0 0 0 0 0 0 3.2900 1.2900 0.0000 C 0 0 0 0 0 0 2.2800 1.2900 0.0000 C 0 0 0 0 0 0 1.7900 2.1600 0.0000 C 0 0 0 0 0 0 4.7800 0.3600 0.0000 Br 0 0 0 0 0 0 1.7700 -1.3100 0.0000 Br 0 0 0 0 0 0 0.7600 0.3900 0.0000 N 0 0 0 0 0 0 0.2600 -0.4600 0.0000 C 0 0 0 0 0 0 0.7600 -1.3100 0.0000 O 0 0 0 0 0 0 -0.7500 -0.4600 0.0000 C 0 0 0 0 0 0 -1.2500 -1.3100 0.0000 N 0 0 0 0 0 0 -2.2600 -1.3100 0.0000 C 0 0 0 0 0 0 -2.7600 -2.1600 0.0000 C 0 0 0 0 0 0 -3.7700 -2.1600 0.0000 C 0 0 0 0 0 0 -4.7800 -2.1600 0.0000 N 0 0 0 0 0 0 -0.7800 -2.1600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 3 0 M END > (933) ST019850 > (933) C13H15Br2N3O > (933) 389.089721679688 > (933) > (933) 12 > (933) E > (933) 8 > (933) MyriaScreenII > (933) http://myriascreen.com/ > (933) c1(c(cc(cc1C)Br)Br)NC(=O)CN(CCC#N)C > (933) N-(2,4-dibromo-6-methylphenyl)-2-[(2-cyanoethyl)methylamino]acetamide > (933) 4 > (933) 4 > (933) 4 > (933) -3.78269100189209 > (933) 1.82197320461273 > (933) 1 > (933) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.4300 0.0200 0.0000 C 0 0 0 0 0 0 -0.4300 0.5300 0.0000 C 0 0 0 0 0 0 -1.3000 0.0200 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.4900 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 1.2800 -1.5200 0.0000 C 0 0 0 0 0 0 -2.1600 -1.4900 0.0000 C 0 0 0 0 0 0 -0.4300 1.5200 0.0000 C 0 0 0 0 0 0 1.3000 0.5300 0.0000 C 0 0 0 0 0 0 2.1600 0.0200 0.0000 O 0 0 0 0 0 0 1.3000 1.5100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 1 0 10 11 2 0 10 12 1 0 M END > (934) ST019918 > (934) C10H13NO > (934) 163.219360351563 > (934) > (934) 12 > (934) F > (934) 8 > (934) MyriaScreenII > (934) http://myriascreen.com/ > (934) c1(c(cc(cc1C)C)C)C(=O)N > (934) 2,4,6-trimethylbenzamide > (934) 2 > (934) 4 > (934) 0 > (934) -3.2834198474884 > (934) 2.32963418960571 > (934) 1 > (934) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.3900 -1.9100 0.0000 C 0 0 0 0 0 0 -0.6000 -1.9100 0.0000 C 0 0 0 0 0 0 -0.0900 -1.0600 0.0000 C 0 0 0 0 0 0 -0.0900 -0.0400 0.0000 C 0 0 0 0 0 0 0.7600 0.4400 0.0000 C 0 0 0 0 0 0 0.7600 1.4500 0.0000 C 0 0 0 0 0 0 -0.0900 1.9400 0.0000 C 0 0 0 0 0 0 -0.9500 1.4500 0.0000 C 0 0 0 0 0 0 -0.9500 0.4400 0.0000 C 0 0 0 0 0 0 -0.0900 2.9500 0.0000 O 0 0 0 0 0 0 0.7600 3.4300 0.0000 C 0 0 0 0 0 0 -1.4800 -2.4200 0.0000 C 0 0 0 0 0 0 -2.3400 -1.9400 0.0000 O 0 0 0 0 0 0 -1.4800 -3.4300 0.0000 N 0 0 0 0 0 0 1.1800 -2.5300 0.0000 C 0 0 0 0 0 0 1.9700 -3.1700 0.0000 N 0 0 0 0 0 0 1.3700 -1.6500 0.0000 C 0 0 0 0 0 0 2.3400 -1.3800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 15 1 0 1 17 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 12 13 2 0 12 14 1 0 15 16 3 0 17 18 3 0 M END > (935) ST019982 > (935) C13H11N3O2 > (935) 241.249359130859 > (935) > (935) 12 > (935) G > (935) 8 > (935) MyriaScreenII > (935) http://myriascreen.com/ > (935) C1(C(C(=O)N)C1c1ccc(cc1)OC)(C#N)C#N > (935) 2,2-dicyano-3-(4-methoxyphenyl)cyclopropanecarboxamide > (935) 5 > (935) 4 > (935) 1 > (935) -2.58031892776489 > (935) -0.961738467216492 > (935) 2 > (935) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 1.2800 -1.6700 0.0000 C 0 0 0 0 0 0 0.4200 -1.1700 0.0000 C 0 0 0 0 0 0 -0.4600 -1.6700 0.0000 C 0 0 0 0 0 0 -0.4600 -2.6600 0.0000 C 0 0 0 0 0 0 0.4200 -3.1600 0.0000 O 0 0 0 0 0 0 1.2800 -2.6600 0.0000 C 0 0 0 0 0 0 2.1400 -3.1600 0.0000 N 0 0 0 0 0 0 -1.3200 -3.1600 0.0000 C 0 0 0 0 0 0 -2.1800 -2.6600 0.0000 C 0 0 0 0 0 0 -2.1800 -1.6700 0.0000 C 0 0 0 0 0 0 -1.3200 -1.1700 0.0000 C 0 0 0 0 0 0 -1.3200 -0.1500 0.0000 O 0 0 0 0 0 0 -3.0300 -2.1600 0.0000 C 0 0 0 0 0 0 -2.9300 -3.3300 0.0000 C 0 0 0 0 0 0 0.4200 -0.1500 0.0000 C 0 0 0 0 0 0 1.2800 0.3400 0.0000 C 0 0 0 0 0 0 1.2800 1.3400 0.0000 C 0 0 0 0 0 0 0.4200 1.8400 0.0000 C 0 0 0 0 0 0 -0.4600 1.3400 0.0000 C 0 0 0 0 0 0 -0.4600 0.3400 0.0000 C 0 0 0 0 0 0 0.4200 2.8300 0.0000 O 0 0 0 0 0 0 -0.4400 3.3300 0.0000 C 0 0 0 0 0 0 2.1400 -0.1700 0.0000 O 0 0 0 0 0 0 3.0200 0.3100 0.0000 C 0 0 0 0 0 0 2.1400 -1.1500 0.0000 C 0 0 0 0 0 0 3.0300 -0.6500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 25 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 13 1 0 9 14 1 0 10 11 1 0 11 12 2 0 15 16 1 0 15 20 2 0 16 17 2 0 16 23 1 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 21 22 1 0 23 24 1 0 25 26 3 0 M END > (936) ST020003 > (936) C20H22N2O4 > (936) 354.40576171875 > (936) > (936) 12 > (936) H > (936) 8 > (936) MyriaScreenII > (936) http://myriascreen.com/ > (936) C=1(C(C=2C(CC(CC2OC1N)(C)C)=O)c1c(cc(cc1)OC)OC)C#N > (936) 2-amino-4-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-4H-6,7,8-trihydrochromene-3 -carbonitrile > (936) 6 > (936) 4 > (936) 3 > (936) -4.43660640716553 > (936) 3.07829332351685 > (936) 4 > (936) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 2.9600 1.0000 0.0000 C 0 0 0 0 0 0 2.9600 0.0100 0.0000 C 0 0 0 0 0 0 2.1000 -0.5000 0.0000 C 0 0 0 0 0 0 1.2200 0.0100 0.0000 N 0 0 0 0 0 0 0.3600 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4900 0.0100 0.0000 N 0 0 0 0 0 0 -1.3500 -0.5000 0.0000 C 0 0 0 0 0 0 -2.2200 0.0100 0.0000 C 0 0 0 0 0 0 -3.0700 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0700 -1.4800 0.0000 C 0 0 0 0 0 0 -2.2200 -1.9900 0.0000 C 0 0 0 0 0 0 -1.3500 -1.4800 0.0000 C 0 0 0 0 0 0 -3.9500 -2.0200 0.0000 Cl 0 0 0 0 0 0 -3.9500 0.0300 0.0000 Cl 0 0 0 0 0 0 0.3600 -1.4800 0.0000 O 0 0 0 0 0 0 2.1000 -1.4800 0.0000 C 0 0 0 0 0 0 2.9600 -1.9900 0.0000 C 0 0 0 0 0 0 3.8200 -1.4800 0.0000 C 0 0 0 0 0 0 3.8200 -0.5000 0.0000 C 0 0 0 0 0 0 2.9600 2.0200 0.0000 F 0 0 0 0 0 0 3.9500 1.0000 0.0000 F 0 0 0 0 0 0 1.9400 1.0000 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 2 0 2 19 1 0 3 4 1 0 3 16 1 0 4 5 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 14 1 0 10 11 2 0 10 13 1 0 11 12 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (937) ST020020 > (937) C14H9Cl2F3N2O > (937) 349.138946533203 > (937) > (937) 12 > (937) A > (937) 9 > (937) MyriaScreenII > (937) http://myriascreen.com/ > (937) C(c1c(NC(Nc2cc(Cl)c(cc2)Cl)=O)cccc1)(F)(F)F > (937) [(3,4-dichlorophenyl)amino]-N-[2-(trifluoromethyl)phenyl]carboxamide > (937) 3 > (937) 4 > (937) 0 > (937) -4.73025274276733 > (937) 5.42058563232422 > (937) 1 > (937) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -0.0400 -1.4900 0.0000 C 0 0 0 0 0 0 0.8100 -0.9600 0.0000 C 0 0 0 0 0 0 1.6600 -1.4900 0.0000 C 0 0 0 0 0 0 1.6600 -2.4800 0.0000 C 0 0 0 0 0 0 0.8100 -2.9700 0.0000 O 0 0 0 0 0 0 -0.0400 -2.4800 0.0000 C 0 0 0 0 0 0 -0.8900 -2.9700 0.0000 C 0 0 0 0 0 0 2.5800 -2.9700 0.0000 N 0 0 0 0 0 0 2.5800 -0.9600 0.0000 C 0 0 0 0 0 0 3.4700 -0.4500 0.0000 N 0 0 0 0 0 0 0.8100 0.0100 0.0000 C 0 0 0 0 0 0 1.6600 0.5100 0.0000 C 0 0 0 0 0 0 1.6600 1.4900 0.0000 C 0 0 0 0 0 0 0.8100 1.9800 0.0000 C 0 0 0 0 0 0 -0.0400 1.4900 0.0000 C 0 0 0 0 0 0 -0.0400 0.5100 0.0000 C 0 0 0 0 0 0 0.8100 2.9700 0.0000 Cl 0 0 0 0 0 0 2.5800 -0.0300 0.0000 Cl 0 0 0 0 0 0 -0.8900 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8900 0.0100 0.0000 O 0 0 0 0 0 0 -1.7400 -1.4900 0.0000 O 0 0 0 0 0 0 -2.6200 -0.9600 0.0000 C 0 0 0 0 0 0 -3.4700 -1.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 19 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 9 10 3 0 11 12 1 0 11 16 2 0 12 13 2 0 12 18 1 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 M END > (938) ST020047 > (938) C16H14Cl2N2O3 > (938) 353.204254150391 > (938) > (938) 12 > (938) B > (938) 9 > (938) MyriaScreenII > (938) http://myriascreen.com/ > (938) C=1(C(C(C#N)=C(OC1C)N)c1c(cc(cc1)Cl)Cl)C(=O)OCC > (938) ethyl 6-amino-4-(2,4-dichlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate > (938) 5 > (938) 4 > (938) 4 > (938) -4.45004987716675 > (938) 3.68990039825439 > (938) 3 > (938) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.2700 -2.3900 0.0000 C 0 0 0 0 0 0 -3.1400 -1.8900 0.0000 C 0 0 0 0 0 0 -1.4000 -1.8900 0.0000 O 0 0 0 0 0 0 -0.5400 -2.3900 0.0000 C 0 0 0 0 0 0 0.3300 -1.8900 0.0000 C 0 0 0 0 0 0 0.6400 -0.9400 0.0000 C 0 0 0 0 0 0 1.6400 -0.9400 0.0000 C 0 0 0 0 0 0 1.9500 -1.8900 0.0000 C 0 0 0 0 0 0 2.8100 -2.3900 0.0000 C 0 0 0 0 0 0 1.1400 -2.4800 0.0000 N 0 0 0 0 0 0 2.1400 -0.0700 0.0000 C 0 0 0 0 0 0 1.6400 0.7900 0.0000 C 0 0 0 0 0 0 0.6400 0.7900 0.0000 C 0 0 0 0 0 0 0.1400 1.6600 0.0000 C 0 0 0 0 0 0 0.6400 2.5200 0.0000 C 0 0 0 0 0 0 1.6400 2.5200 0.0000 C 0 0 0 0 0 0 2.1400 1.6600 0.0000 C 0 0 0 0 0 0 2.1400 3.3900 0.0000 Br 0 0 0 0 0 0 3.1400 -0.0700 0.0000 O 0 0 0 0 0 0 0.1400 -0.0700 0.0000 C 0 0 0 0 0 0 -0.5400 -3.3900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 4 5 1 0 4 21 2 0 5 6 2 0 5 10 1 0 6 7 1 0 6 20 1 0 7 8 2 0 7 11 1 0 8 9 1 0 8 10 1 0 11 12 1 0 11 19 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 M END > (939) ST020164 > (939) C16H16BrNO3 > (939) 350.211975097656 > (939) > (939) 12 > (939) C > (939) 9 > (939) MyriaScreenII > (939) http://myriascreen.com/ > (939) C(OC(c1c(c(c([nH]1)C)C(c1cccc(c1)Br)=O)C)=O)C > (939) ethyl 4-[(3-bromophenyl)carbonyl]-3,5-dimethylpyrrole-2-carboxylate > (939) 4 > (939) 4 > (939) 5 > (939) -4.42343759536743 > (939) 3.80199694633484 > (939) 3 > (939) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 4.1700 -0.5400 0.0000 C 0 0 0 0 0 0 3.7000 -1.4500 0.0000 C 0 0 0 0 0 0 2.6900 -1.4800 0.0000 C 0 0 0 0 0 0 2.1600 -0.6200 0.0000 C 0 0 0 0 0 0 1.1800 -0.4400 0.0000 C 0 0 0 0 0 0 0.4500 -1.1600 0.0000 O 0 0 0 0 0 0 1.0500 0.5500 0.0000 N 0 0 0 0 0 0 1.9300 0.9800 0.0000 C 0 0 0 0 0 0 2.6400 0.2700 0.0000 C 0 0 0 0 0 0 3.6400 0.3100 0.0000 C 0 0 0 0 0 0 2.1100 1.9500 0.0000 O 0 0 0 0 0 0 0.1600 1.0400 0.0000 C 0 0 0 0 0 0 -0.7100 0.5400 0.0000 C 0 0 0 0 0 0 -0.7100 -0.4500 0.0000 O 0 0 0 0 0 0 -1.5800 1.0300 0.0000 N 0 0 0 0 0 0 -2.4500 0.5300 0.0000 C 0 0 0 0 0 0 -3.3100 1.0200 0.0000 C 0 0 0 0 0 0 -4.1700 0.5200 0.0000 C 0 0 0 0 0 0 -4.1700 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3100 -0.9600 0.0000 C 0 0 0 0 0 0 -2.4500 -0.4600 0.0000 C 0 0 0 0 0 0 -3.3100 -1.9500 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 10 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 11 2 0 9 10 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 M END > (940) ST020169 > (940) C16H11FN2O3 > (940) 298.2734375 > (940) > (940) 12 > (940) D > (940) 9 > (940) MyriaScreenII > (940) http://myriascreen.com/ > (940) c1cc2C(N(C(c2cc1)=O)CC(Nc1cc(F)ccc1)=O)=O > (940) 2-(1,3-dioxobenzo[c]azolidin-2-yl)-N-(3-fluorophenyl)acetamide > (940) 5 > (940) 4 > (940) 1 > (940) -3.32665944099426 > (940) 0.355314463376999 > (940) 3 > (940) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -1.2000 -0.6500 0.0000 C 0 0 0 0 0 0 -0.6200 -1.4600 0.0000 C 0 0 0 0 0 0 0.3800 -1.5100 0.0000 N 0 0 0 0 0 0 0.8600 -2.3700 0.0000 C 0 0 0 0 0 0 1.8700 -2.4200 0.0000 C 0 0 0 0 0 0 2.3500 -3.2800 0.0000 C 0 0 0 0 0 0 3.3500 -3.3300 0.0000 C 0 0 0 0 0 0 3.8800 -2.4700 0.0000 C 0 0 0 0 0 0 3.4000 -1.5800 0.0000 C 0 0 0 0 0 0 2.3900 -1.5600 0.0000 C 0 0 0 0 0 0 0.3400 -3.2300 0.0000 O 0 0 0 0 0 0 -1.2000 -2.2500 0.0000 S 0 0 0 0 0 0 -2.1300 -1.9400 0.0000 C 0 0 0 0 0 0 -2.1300 -0.9300 0.0000 C 0 0 0 0 0 0 -3.0000 -0.4300 0.0000 C 0 0 0 0 0 0 -3.8800 -0.9300 0.0000 C 0 0 0 0 0 0 -3.8800 -1.9400 0.0000 C 0 0 0 0 0 0 -3.0000 -2.4500 0.0000 C 0 0 0 0 0 0 -0.8600 0.3300 0.0000 C 0 0 0 0 0 0 -1.5300 1.0800 0.0000 O 0 0 0 0 0 0 0.1200 0.5200 0.0000 N 0 0 0 0 0 0 0.4100 1.4600 0.0000 C 0 0 0 0 0 0 -0.2200 2.2300 0.0000 C 0 0 0 0 0 0 0.1200 3.1600 0.0000 C 0 0 0 0 0 0 1.1000 3.3300 0.0000 C 0 0 0 0 0 0 1.7200 2.5900 0.0000 C 0 0 0 0 0 0 1.3900 1.6500 0.0000 C 0 0 0 0 0 0 -1.2000 2.0400 0.0000 O 0 0 0 0 0 0 -1.8900 2.7800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 14 1 0 1 19 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 1 0 4 11 2 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 23 28 1 0 24 25 2 0 25 26 1 0 26 27 2 0 28 29 1 0 M END > (941) ST020244 > (941) C23H22N2O3S > (941) 406.50537109375 > (941) > (941) 12 > (941) E > (941) 9 > (941) MyriaScreenII > (941) http://myriascreen.com/ > (941) c1(c(sc2c1CCCC2)NC(=O)c1ccccc1)C(Nc1c(OC)cccc1)=O > (941) N-(2-methoxyphenyl)[2-(phenylcarbonylamino)(4,5,6,7-tetrahydrobenzo[b]thiophen -3-yl)]carboxamide > (941) 5 > (941) 4 > (941) 2 > (941) -5.3468770980835 > (941) 5.41033983230591 > (941) 3 > (941) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -2.7800 1.5300 0.0000 C 0 0 0 0 0 0 -2.3700 0.6200 0.0000 C 0 0 0 0 0 0 -1.3800 0.4200 0.0000 O 0 0 0 0 0 0 -3.1100 -0.0500 0.0000 N 0 0 0 0 0 0 -3.0000 -1.0500 0.0000 C 0 0 0 0 0 0 -3.8200 -1.6300 0.0000 C 0 0 0 0 0 0 -3.7100 -2.6300 0.0000 C 0 0 0 0 0 0 -2.8000 -3.0500 0.0000 C 0 0 0 0 0 0 -1.9800 -2.4500 0.0000 C 0 0 0 0 0 0 -2.0900 -1.4600 0.0000 C 0 0 0 0 0 0 -4.5200 -3.2200 0.0000 Cl 0 0 0 0 0 0 -3.9700 0.4500 0.0000 N 0 0 0 0 0 0 -3.7700 1.4200 0.0000 C 0 0 0 0 0 0 -4.4400 2.1700 0.0000 O 0 0 0 0 0 0 -2.2900 2.4000 0.0000 C 0 0 0 0 0 0 -1.2900 2.4100 0.0000 C 0 0 0 0 0 0 -0.7100 3.2200 0.0000 C 0 0 0 0 0 0 0.2400 2.9200 0.0000 C 0 0 0 0 0 0 0.2500 1.9200 0.0000 C 0 0 0 0 0 0 1.0700 1.3400 0.0000 C 0 0 0 0 0 0 1.9800 1.7600 0.0000 C 0 0 0 0 0 0 2.8000 1.1700 0.0000 C 0 0 0 0 0 0 3.7000 1.5900 0.0000 C 0 0 0 0 0 0 4.5200 1.0100 0.0000 O 0 0 0 0 0 0 3.8000 2.5800 0.0000 O 0 0 0 0 0 0 2.7000 0.1800 0.0000 C 0 0 0 0 0 0 1.8000 -0.2300 0.0000 C 0 0 0 0 0 0 0.9800 0.3500 0.0000 C 0 0 0 0 0 0 -0.7000 1.6000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 15 2 0 2 3 2 0 2 4 1 0 4 5 1 0 4 12 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 7 11 1 0 8 9 2 0 9 10 1 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 2 0 16 29 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 29 1 0 20 21 2 0 20 28 1 0 21 22 1 0 22 23 1 0 22 26 2 0 23 24 1 0 23 25 2 0 26 27 1 0 27 28 2 0 M END > (942) ST020475 > (942) C21H13ClN2O5 > (942) 408.797393798828 > (942) > (942) 12 > (942) F > (942) 9 > (942) MyriaScreenII > (942) http://myriascreen.com/ > (942) C1(/C(N(c2cc(Cl)ccc2)NC1=O)=O)=C/c1oc(c2cc(C(=O)O)ccc2)cc1 > (942) 3-(5-{[1-(3-chlorophenyl)-3,5-dioxo-1,2-diazolidin-4-ylidene]methyl}-2-furyl)b enzoic acid > (942) 7 > (942) 4 > (942) 4 > (942) -4.68816041946411 > (942) 3.9267098903656 > (942) 5 > (942) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.6600 0.4900 0.0000 C 0 0 0 0 0 0 -2.1600 -0.3800 0.0000 C 0 0 0 0 0 0 -2.8400 -1.1100 0.0000 S 0 0 0 0 0 0 -3.7500 -0.7000 0.0000 C 0 0 0 0 0 0 -3.6400 0.2900 0.0000 C 0 0 0 0 0 0 -4.3800 0.9800 0.0000 C 0 0 0 0 0 0 -4.6300 -1.1900 0.0000 C 0 0 0 0 0 0 -1.1600 -0.3900 0.0000 N 0 0 0 0 0 0 -0.6600 0.4700 0.0000 C 0 0 0 0 0 0 0.3400 0.4700 0.0000 C 0 0 0 0 0 0 0.9400 1.2800 0.0000 C 0 0 0 0 0 0 1.8900 0.9600 0.0000 C 0 0 0 0 0 0 1.8800 -0.0400 0.0000 C 0 0 0 0 0 0 2.6900 -0.6400 0.0000 C 0 0 0 0 0 0 2.5700 -1.6400 0.0000 C 0 0 0 0 0 0 3.3800 -2.2300 0.0000 C 0 0 0 0 0 0 4.2900 -1.8300 0.0000 C 0 0 0 0 0 0 4.4000 -0.8400 0.0000 C 0 0 0 0 0 0 3.6000 -0.2400 0.0000 C 0 0 0 0 0 0 3.7100 0.7600 0.0000 N 0 0 0 0 0 0 2.9100 1.3500 0.0000 O 0 0 0 0 0 0 4.6300 1.1600 0.0000 O 0 0 0 0 0 0 0.9300 -0.3400 0.0000 O 0 0 0 0 0 0 -1.1600 1.3500 0.0000 N 0 0 0 0 0 0 -2.1500 1.3600 0.0000 C 0 0 0 0 0 0 -2.6400 2.2300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 8 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 8 9 1 0 9 10 1 0 9 24 1 0 10 11 2 0 10 23 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 24 25 1 0 25 26 2 0 M CHG 2 20 1 22 -1 M END > (943) ST020509 > (943) C18H15N3O4S > (943) 369.400909423828 > (943) > (943) 12 > (943) G > (943) 9 > (943) MyriaScreenII > (943) http://myriascreen.com/ > (943) c12c(NC(NC1=O)c1oc(c3c([N+]([O-])=O)cccc3)cc1)sc(c2C)C > (943) 5,6-dimethyl-2-[5-(2-nitrophenyl)(2-furyl)]-1,2,3-trihydrothiopheno[2,3-d]pyri midin-4-one > (943) 7 > (943) 4 > (943) 2 > (943) -4.54333639144897 > (943) 3.70175838470459 > (943) 4 > (943) 2 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 -0.0600 -0.2900 0.0000 N 0 0 0 0 0 0 -0.8800 0.2600 0.0000 C 0 0 0 0 0 0 -1.6600 -0.3200 0.0000 N 0 0 0 0 0 0 -1.3600 -1.2600 0.0000 C 0 0 0 0 0 0 -0.3700 -1.2600 0.0000 C 0 0 0 0 0 0 -0.9100 1.2600 0.0000 O 0 0 0 0 0 0 0.9100 0.0300 0.0000 C 0 0 0 0 0 0 1.1000 1.0400 0.0000 O 0 0 0 0 0 0 1.6600 -0.6200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 7 1 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 1 0 7 8 2 0 7 9 1 0 M END > (944) ST020665 > (944) C4H6N2O3 > (944) 130.103317260742 > (944) > (944) 12 > (944) H > (944) 9 > (944) MyriaScreenII > (944) http://myriascreen.com/ > (944) N1(C(NCC1)=O)C(=O)O > (944) 2-oxoimidazolidinecarboxylic acid > (944) 5 > (944) 4 > (944) 1 > (944) -1.90338563919067 > (944) -1.19120931625366 > (944) 3 > (944) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.8400 -1.4800 0.0000 N 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.0300 0.0200 0.0000 N 0 0 0 0 0 0 0.0300 1.0100 0.0000 C 0 0 0 0 0 0 0.8900 1.5100 0.0000 C 0 0 0 0 0 0 1.7500 1.0100 0.0000 C 0 0 0 0 0 0 2.6100 1.4800 0.0000 C 0 0 0 0 0 0 0.8900 2.5200 0.0000 C 0 0 0 0 0 0 0.0300 3.0200 0.0000 C 0 0 0 0 0 0 -0.8400 2.5100 0.0000 C 0 0 0 0 0 0 -0.8400 1.5100 0.0000 C 0 0 0 0 0 0 -1.7000 0.0200 0.0000 O 0 0 0 0 0 0 -1.6500 -2.0600 0.0000 C 0 0 0 0 0 0 -1.3400 -3.0200 0.0000 N 0 0 0 0 0 0 -0.3400 -3.0200 0.0000 C 0 0 0 0 0 0 -0.0200 -2.0600 0.0000 C 0 0 0 0 0 0 -2.6100 -1.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 16 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 1 0 4 11 2 0 5 6 1 0 5 8 2 0 6 7 1 0 8 9 1 0 9 10 2 0 10 11 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 1 0 M END > (945) ST020678 > (945) C12H15N3O2 > (945) 233.270126342773 > (945) > (945) 12 > (945) A > (945) 10 > (945) MyriaScreenII > (945) http://myriascreen.com/ > (945) N1(C(Nc2c(CC)cccc2)=O)C(NCC1)=O > (945) N-(2-ethylphenyl)(2-oxoimidazolidinyl)carboxamide > (945) 5 > (945) 4 > (945) 1 > (945) -3.6532461643219 > (945) 2.48849725723267 > (945) 2 > (945) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 1.3400 -1.6100 0.0000 C 0 0 0 0 0 0 1.3400 -2.6300 0.0000 C 0 0 0 0 0 0 0.4500 -3.1100 0.0000 O 0 0 0 0 0 0 -0.4000 -2.6300 0.0000 C 0 0 0 0 0 0 -0.4000 -1.6100 0.0000 C 0 0 0 0 0 0 0.4500 -1.1300 0.0000 C 0 0 0 0 0 0 0.4500 -0.1100 0.0000 C 0 0 0 0 0 0 -0.4000 0.3900 0.0000 C 0 0 0 0 0 0 -0.4000 1.3800 0.0000 C 0 0 0 0 0 0 0.4500 1.8900 0.0000 C 0 0 0 0 0 0 1.3400 1.3800 0.0000 C 0 0 0 0 0 0 1.3400 0.3900 0.0000 C 0 0 0 0 0 0 0.4500 2.8800 0.0000 O 0 0 0 0 0 0 -0.4000 3.3800 0.0000 C 0 0 0 0 0 0 -1.2600 2.9000 0.0000 C 0 0 0 0 0 0 -2.1100 3.4000 0.0000 C 0 0 0 0 0 0 -2.9700 2.9200 0.0000 C 0 0 0 0 0 0 -1.2600 -1.1300 0.0000 C 0 0 0 0 0 0 -2.1100 -1.6100 0.0000 C 0 0 0 0 0 0 -2.1100 -2.6300 0.0000 C 0 0 0 0 0 0 -1.2600 -3.1100 0.0000 C 0 0 0 0 0 0 -2.7500 -3.4000 0.0000 C 0 0 0 0 0 0 -3.1000 -2.5200 0.0000 C 0 0 0 0 0 0 -1.2600 -0.1100 0.0000 O 0 0 0 0 0 0 2.2200 -3.1400 0.0000 N 0 0 0 0 0 0 2.2200 -1.1000 0.0000 C 0 0 0 0 0 0 3.1000 -0.5700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 25 1 0 3 4 1 0 4 5 2 0 4 21 1 0 5 6 1 0 5 18 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 18 24 2 0 19 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 26 27 3 0 M END > (946) ST020729 > (946) C22H26N2O3 > (946) 366.460113525391 > (946) > (946) 12 > (946) B > (946) 10 > (946) MyriaScreenII > (946) http://myriascreen.com/ > (946) C1(=C(OC=2CC(C)(C)CC(C2C1c1ccc(cc1)OCCCC)=O)N)C#N > (946) 2-amino-4-(4-butoxyphenyl)-7,7-dimethyl-5-oxo-4H-6,7,8-trihydrochromene-3-carb onitrile > (946) 5 > (946) 4 > (946) 3 > (946) -5.06758308410645 > (946) 4.75191259384155 > (946) 3 > (946) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 1.0500 -0.3500 0.0000 C 0 0 0 0 0 0 1.9500 -0.7700 0.0000 C 0 0 0 0 0 0 2.6600 -0.0100 0.0000 C 0 0 0 0 0 0 2.1400 0.8400 0.0000 C 0 0 0 0 0 0 1.1800 0.6700 0.0000 C 0 0 0 0 0 0 0.4900 1.3800 0.0000 O 0 0 0 0 0 0 2.6200 1.7200 0.0000 C 0 0 0 0 0 0 3.6200 1.7500 0.0000 C 0 0 0 0 0 0 4.1400 0.8800 0.0000 C 0 0 0 0 0 0 3.6500 0.0000 0.0000 C 0 0 0 0 0 0 2.1200 -1.7500 0.0000 O 0 0 0 0 0 0 0.1800 -0.8500 0.0000 C 0 0 0 0 0 0 -0.6900 -0.3400 0.0000 C 0 0 0 0 0 0 -0.6900 0.6500 0.0000 C 0 0 0 0 0 0 -1.5500 1.1500 0.0000 C 0 0 0 0 0 0 -2.4200 0.6500 0.0000 C 0 0 0 0 0 0 -2.4200 -0.3400 0.0000 C 0 0 0 0 0 0 -1.5500 -0.8500 0.0000 C 0 0 0 0 0 0 -3.2700 1.1500 0.0000 O 0 0 0 0 0 0 -4.1400 0.6500 0.0000 C 0 0 0 0 0 0 -4.1400 -0.3400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 2 3 2 3 1 0 2 11 2 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 19 20 1 0 20 21 1 0 M END > (947) ST020736 > (947) C18H14O3 > (947) 278.307373046875 > (947) > (947) 12 > (947) C > (947) 10 > (947) MyriaScreenII > (947) http://myriascreen.com/ > (947) C1(/C(c2ccccc2C1=O)=O)=C\c1ccc(cc1)OCC > (947) 2-[(4-ethoxyphenyl)methylene]cyclopenta[1,2-a]benzene-1,3-dione > (947) 3 > (947) 4 > (947) 1 > (947) -4.33734321594238 > (947) 3.41749477386475 > (947) 3 > (947) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.2200 -1.7900 0.0000 C 0 0 0 0 0 0 -1.5500 -0.8400 0.0000 N 0 0 0 0 0 0 -2.5200 -0.8400 0.0000 C 0 0 0 0 0 0 -2.8300 -1.7900 0.0000 C 0 0 0 0 0 0 -2.0400 -2.3900 0.0000 S 0 0 0 0 0 0 -3.0900 -0.0300 0.0000 C 0 0 0 0 0 0 -0.2800 -2.1000 0.0000 N 0 0 0 0 0 0 0.4700 -1.4200 0.0000 C 0 0 0 0 0 0 0.2300 -0.4200 0.0000 N 0 0 0 0 0 0 0.9400 0.2800 0.0000 C 0 0 0 0 0 0 0.6900 1.2600 0.0000 C 0 0 0 0 0 0 1.4000 1.9700 0.0000 C 0 0 0 0 0 0 2.3700 1.6900 0.0000 C 0 0 0 0 0 0 2.6200 0.7200 0.0000 C 0 0 0 0 0 0 1.9000 0.0300 0.0000 C 0 0 0 0 0 0 3.0900 2.3900 0.0000 C 0 0 0 0 0 0 1.4200 -1.7000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 7 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (948) ST020795 > (948) C12H13N3OS > (948) 247.320846557617 > (948) > (948) 12 > (948) D > (948) 10 > (948) MyriaScreenII > (948) http://myriascreen.com/ > (948) c1(nc(C)cs1)NC(Nc1ccc(cc1)C)=O > (948) N-(4-methyl(1,3-thiazol-2-yl))[(4-methylphenyl)amino]carboxamide > (948) 4 > (948) 4 > (948) 0 > (948) -3.91273856163025 > (948) 3.16672468185425 > (948) 1 > (948) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.4000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4700 -0.5200 0.0000 C 0 0 0 0 0 0 -1.3400 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3400 -2.0100 0.0000 C 0 0 0 0 0 0 -0.4700 -2.5000 0.0000 O 0 0 0 0 0 0 0.4000 -2.0100 0.0000 C 0 0 0 0 0 0 1.2700 -2.5000 0.0000 C 0 0 0 0 0 0 -2.2100 -2.5000 0.0000 N 0 0 0 0 0 0 -2.1900 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.0100 0.0000 N 0 0 0 0 0 0 -0.4700 0.4900 0.0000 C 0 0 0 0 0 0 0.4000 0.9800 0.0000 C 0 0 0 0 0 0 0.4000 1.9800 0.0000 N 0 0 0 0 0 0 -0.4700 2.5000 0.0000 C 0 0 0 0 0 0 -1.3400 1.9800 0.0000 C 0 0 0 0 0 0 -1.3400 0.9800 0.0000 C 0 0 0 0 0 0 1.2700 -0.5200 0.0000 C 0 0 0 0 0 0 1.2700 0.4900 0.0000 O 0 0 0 0 0 0 2.1400 -1.0000 0.0000 O 0 0 0 0 0 0 3.0300 -0.5200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 17 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 9 10 3 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 2 0 17 19 1 0 19 20 1 0 M END > (949) ST020827 > (949) C14H13N3O3 > (949) 271.275634765625 > (949) > (949) 12 > (949) E > (949) 10 > (949) MyriaScreenII > (949) http://myriascreen.com/ > (949) C=1(C(C(C#N)=C(OC1C)N)c1cnccc1)C(=O)OC > (949) methyl 6-amino-5-cyano-2-methyl-4-(3-pyridyl)-4H-pyran-3-carboxylate > (949) 6 > (949) 4 > (949) 3 > (949) -3.22666954994202 > (949) 0.45203372836113 > (949) 3 > (949) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 1.3500 -1.6100 0.0000 C 0 0 0 0 0 0 1.3500 -2.5900 0.0000 C 0 0 0 0 0 0 0.4900 -3.1000 0.0000 O 0 0 0 0 0 0 -0.3900 -2.5900 0.0000 C 0 0 0 0 0 0 -0.3900 -1.6100 0.0000 C 0 0 0 0 0 0 0.4900 -1.1000 0.0000 C 0 0 0 0 0 0 0.4900 -0.0900 0.0000 C 0 0 0 0 0 0 1.3500 0.3900 0.0000 C 0 0 0 0 0 0 1.3500 1.4000 0.0000 C 0 0 0 0 0 0 0.4900 1.8800 0.0000 C 0 0 0 0 0 0 0.4900 2.9000 0.0000 N 0 0 0 0 0 0 1.3500 3.3800 0.0000 O 0 0 0 0 0 0 -0.3900 3.3800 0.0000 O 0 0 0 0 0 0 -0.3900 1.4000 0.0000 C 0 0 0 0 0 0 -0.3900 0.3900 0.0000 C 0 0 0 0 0 0 -1.2500 -1.1000 0.0000 C 0 0 0 0 0 0 -2.1100 -1.6100 0.0000 C 0 0 0 0 0 0 -2.1100 -2.5900 0.0000 C 0 0 0 0 0 0 -1.2500 -3.1000 0.0000 C 0 0 0 0 0 0 -2.7400 -3.3800 0.0000 C 0 0 0 0 0 0 -3.0700 -2.4200 0.0000 C 0 0 0 0 0 0 -1.2500 -0.0900 0.0000 O 0 0 0 0 0 0 2.2100 -3.1000 0.0000 N 0 0 0 0 0 0 2.2100 -1.1000 0.0000 C 0 0 0 0 0 0 3.0700 -0.5900 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 2 0 8 9 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 11 13 2 0 14 15 1 0 16 17 1 0 16 22 2 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 24 25 3 0 M CHG 2 11 1 12 -1 M END > (950) ST020844 > (950) C18H17N3O4 > (950) 339.350799560547 > (950) > (950) 12 > (950) F > (950) 10 > (950) MyriaScreenII > (950) http://myriascreen.com/ > (950) C1(=C(OC2=C(C1c1ccc([N+]([O-])=O)cc1)C(CC(C)(C)C2)=O)N)C#N > (950) 2-amino-7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-4H-6,7,8-trihydrochromene-3-carbo nitrile > (950) 7 > (950) 4 > (950) 0 > (950) -4.24994564056396 > (950) 2.91980719566345 > (950) 4 > (950) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.0900 1.6500 0.0000 C 0 0 0 0 0 0 -1.6000 0.7900 0.0000 C 0 0 0 0 0 0 -1.1000 -0.0800 0.0000 C 0 0 0 0 0 0 -0.1000 -0.0800 0.0000 C 0 0 0 0 0 0 0.4000 0.7900 0.0000 C 0 0 0 0 0 0 -0.1000 1.6500 0.0000 C 0 0 0 0 0 0 1.4000 0.7800 0.0000 C 0 0 0 0 0 0 1.9000 -0.0800 0.0000 C 0 0 0 0 0 0 2.9000 -0.1900 0.0000 C 0 0 0 0 0 0 3.1100 -1.1700 0.0000 C 0 0 0 0 0 0 2.2400 -1.6700 0.0000 C 0 0 0 0 0 0 1.4900 -1.0000 0.0000 S 0 0 0 0 0 0 1.9000 1.6500 0.0000 O 0 0 0 0 0 0 -2.6000 0.8000 0.0000 N 0 0 0 0 0 0 -3.0900 1.6700 0.0000 O 0 0 0 0 0 0 -3.1100 -0.0700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 13 2 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 11 12 1 0 14 15 1 0 14 16 2 0 M CHG 2 14 1 15 -1 M END > (951) ST021033 > (951) C11H7NO3S > (951) 233.247512817383 > (951) > (951) 12 > (951) G > (951) 10 > (951) MyriaScreenII > (951) http://myriascreen.com/ > (951) c1cc(ccc1[N+]([O-])=O)C(c1sccc1)=O > (951) 4-nitrophenyl 2-thienyl ketone > (951) 4 > (951) 4 > (951) 1 > (951) -3.75596833229065 > (951) 2.70504713058472 > (951) 3 > (951) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.4200 0.0000 C 0 0 0 0 0 0 -0.7500 -1.3000 0.0000 C 0 0 0 0 0 0 -1.2400 -2.1600 0.0000 O 0 0 0 0 0 0 0.2600 -1.2800 0.0000 N 0 0 0 0 0 0 0.7700 -0.4200 0.0000 C 0 0 0 0 0 0 1.7600 -0.4200 0.0000 C 0 0 0 0 0 0 2.2700 0.4400 0.0000 C 0 0 0 0 0 0 3.2700 0.4400 0.0000 C 0 0 0 0 0 0 3.6900 1.2800 0.0000 F 0 0 0 0 0 0 3.8300 -0.4700 0.0000 F 0 0 0 0 0 0 4.2700 0.5100 0.0000 F 0 0 0 0 0 0 1.7600 1.3000 0.0000 C 0 0 0 0 0 0 0.7700 1.3000 0.0000 C 0 0 0 0 0 0 0.2600 0.4400 0.0000 C 0 0 0 0 0 0 -0.7700 0.4400 0.0000 C 0 0 0 0 0 0 -1.2600 1.3000 0.0000 O 0 0 0 0 0 0 -2.2700 1.3000 0.0000 C 0 0 0 0 0 0 -2.7600 2.1600 0.0000 C 0 0 0 0 0 0 -3.7700 2.1600 0.0000 C 0 0 0 0 0 0 -4.2700 1.3000 0.0000 C 0 0 0 0 0 0 -3.7700 0.4400 0.0000 C 0 0 0 0 0 0 -2.7600 0.4400 0.0000 C 0 0 0 0 0 0 -2.2700 -0.4200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 23 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 14 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 1 0 8 10 1 0 8 11 1 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (952) ST021125 > (952) C16H12F3NO3 > (952) 323.271423339844 > (952) > (952) 12 > (952) H > (952) 10 > (952) MyriaScreenII > (952) http://myriascreen.com/ > (952) c1cc2OCC(Oc2cc1)C(Nc1cc(C(F)(F)F)ccc1)=O > (952) 2H,3H-benzo[e]1,4-dioxan-2-yl-N-[3-(trifluoromethyl)phenyl]carboxamide > (952) 4 > (952) 4 > (952) 1 > (952) -4.27784156799316 > (952) 3.84250092506409 > (952) 3 > (952) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 4.0600 -2.5900 0.0000 C 0 0 0 0 0 0 3.0800 -2.6300 0.0000 O 0 0 0 0 0 0 2.5600 -1.7600 0.0000 C 0 0 0 0 0 0 3.0500 -0.9000 0.0000 C 0 0 0 0 0 0 2.5600 -0.0100 0.0000 C 0 0 0 0 0 0 1.5700 -0.0100 0.0000 C 0 0 0 0 0 0 1.0800 0.8500 0.0000 C 0 0 0 0 0 0 0.0700 0.8500 0.0000 C 0 0 0 0 0 0 -0.4900 1.6600 0.0000 C 0 0 0 0 0 0 -0.1700 2.6300 0.0000 O 0 0 0 0 0 0 -1.4500 1.3700 0.0000 N 0 0 0 0 0 0 -1.4500 0.3600 0.0000 C 0 0 0 0 0 0 -0.4900 0.0600 0.0000 S 0 0 0 0 0 0 -2.3100 -0.1300 0.0000 N 0 0 0 0 0 0 -3.1800 0.3800 0.0000 C 0 0 0 0 0 0 -3.1800 1.3500 0.0000 C 0 0 0 0 0 0 -4.0600 1.8400 0.0000 C 0 0 0 0 0 0 -2.3100 1.8600 0.0000 N 0 0 0 0 0 0 -4.0600 -0.1100 0.0000 O 0 0 0 0 0 0 1.0600 -0.9000 0.0000 C 0 0 0 0 0 0 1.5500 -1.7600 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 21 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 20 1 0 7 8 2 0 8 9 1 0 8 13 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 18 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 1 0 15 19 2 0 16 17 1 0 16 18 2 0 20 21 2 0 M END > (953) ST022042 > (953) C14H11N3O3S > (953) 301.325775146484 > (953) > (953) 12 > (953) A > (953) 11 > (953) MyriaScreenII > (953) http://myriascreen.com/ > (953) COc1ccc(/C=c2\c(n3c(nc(c(n3)C)=O)s2)=O)cc1 > (953) 2-[(4-methoxyphenyl)methylene]-6-methyl-1,3-thiazolidino[3,2-b]1,2,4-triazine- 3,7-dione > (953) 6 > (953) 4 > (953) 0 > (953) -3.71937799453735 > (953) 1.38128542900085 > (953) 3 > (953) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 0.0200 1.6000 0.0000 C 0 0 0 0 0 0 1.0200 1.6700 0.0000 C 0 0 0 0 0 0 1.5700 0.8200 0.0000 C 0 0 0 0 0 0 1.1300 -0.0700 0.0000 C 0 0 0 0 0 0 0.1300 -0.1400 0.0000 O 0 0 0 0 0 0 1.6800 -0.9000 0.0000 N 0 0 0 0 0 0 2.6700 -0.8200 0.0000 C 0 0 0 0 0 0 3.2400 -1.6400 0.0000 C 0 0 0 0 0 0 2.8100 -2.5500 0.0000 C 0 0 0 0 0 0 1.8100 -2.6200 0.0000 C 0 0 0 0 0 0 1.2400 -1.8100 0.0000 C 0 0 0 0 0 0 2.5700 0.8800 0.0000 C 0 0 0 0 0 0 3.0200 1.7700 0.0000 C 0 0 0 0 0 0 2.4600 2.6200 0.0000 C 0 0 0 0 0 0 1.4600 2.5500 0.0000 C 0 0 0 0 0 0 -0.5600 0.8100 0.0000 N 0 0 0 0 0 0 -1.5000 1.1000 0.0000 C 0 0 0 0 0 0 -1.5000 2.1000 0.0000 C 0 0 0 0 0 0 -2.3800 2.6000 0.0000 C 0 0 0 0 0 0 -3.2400 2.1000 0.0000 C 0 0 0 0 0 0 -3.2400 1.1000 0.0000 C 0 0 0 0 0 0 -2.3800 0.6000 0.0000 C 0 0 0 0 0 0 -0.5600 2.4200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 23 2 0 2 3 1 0 2 15 2 0 3 4 1 0 3 12 2 0 4 5 2 0 4 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (954) ST023439 > (954) C19H19N3O > (954) 305.379486083984 > (954) > (954) 12 > (954) B > (954) 11 > (954) MyriaScreenII > (954) http://myriascreen.com/ > (954) c1(nc2ccccc2[nH]1)c1c(C(N2CCCCC2)=O)cccc1 > (954) 2-benzimidazol-2-ylphenyl piperidyl ketone > (954) 4 > (954) 4 > (954) 1 > (954) -4.9674334526062 > (954) 5.00980758666992 > (954) 1 > (954) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 3.0100 -0.5100 0.0000 C 0 0 0 0 0 0 2.1500 -1.0200 0.0000 C 0 0 0 0 0 0 1.3000 -0.4900 0.0000 C 0 0 0 0 0 0 0.4400 -0.9900 0.0000 C 0 0 0 0 0 0 0.4400 -2.0000 0.0000 S 0 0 0 0 0 0 -0.4400 -0.4900 0.0000 N 0 0 0 0 0 0 -0.4400 0.5000 0.0000 C 0 0 0 0 0 0 -1.3100 1.0100 0.0000 C 0 0 0 0 0 0 -2.1600 0.5000 0.0000 C 0 0 0 0 0 0 -3.0100 1.0100 0.0000 C 0 0 0 0 0 0 -2.1600 -0.4900 0.0000 C 0 0 0 0 0 0 -1.3100 -0.9900 0.0000 C 0 0 0 0 0 0 0.4400 1.0100 0.0000 N 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1500 1.0100 0.0000 O 0 0 0 0 0 0 2.1700 -2.0200 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 16 2 0 3 4 1 0 3 14 2 0 4 5 2 0 4 6 1 0 6 7 1 0 6 12 1 0 7 8 1 0 7 13 2 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 13 14 1 0 14 15 1 0 M CHG 2 13 1 15 -1 M END > (955) ST023453 > (955) C11H10N2O2S > (955) 234.278686523438 > (955) > (955) 12 > (955) C > (955) 11 > (955) MyriaScreenII > (955) http://myriascreen.com/ > (955) CC(c1c([nH+]c2n(c1=S)ccc(c2)C)[O-])=O > (955) 3-acetyl-2-hydroxy-8-methyl-4-thioxo-5-hydropyridino[1,2-a]pyrimidine > (955) 4 > (955) 4 > (955) 1 > (955) -1.85914897918701 > (955) -1.59752750396729 > (955) 2 > (955) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 11 0 0 0 0 0 0 0 0999 V2000 1.1300 0.0100 0.0000 C 0 0 0 0 0 0 0.5500 -0.8100 0.0000 N 0 0 0 0 0 0 -0.4100 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4000 0.5000 0.0000 C 0 0 0 0 0 0 0.5500 0.8100 0.0000 N 0 0 0 0 0 0 -1.2700 1.0000 0.0000 C 0 0 0 0 0 0 -2.1300 0.5000 0.0000 C 0 0 0 0 0 0 -2.1300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.2700 -1.0000 0.0000 C 0 0 0 0 0 0 2.1300 0.0100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 2 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 M END > (956) ST023476 > (956) C7H6N2O > (956) 134.13752746582 > (956) > (956) 12 > (956) D > (956) 11 > (956) MyriaScreenII > (956) http://myriascreen.com/ > (956) c1([nH]c2ccccc2[nH]1)=O > (956) 3-hydrobenzimidazol-2-one > (956) 3 > (956) 4 > (956) 0 > (956) -2.56954622268677 > (956) 0.5980224609375 > (956) 1 > (956) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.4400 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2600 0.0000 C 0 0 0 0 0 0 -1.2900 0.2400 0.0000 C 0 0 0 0 0 0 -2.1600 -0.2600 0.0000 C 0 0 0 0 0 0 -3.0300 0.2400 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -2.1600 1.7500 0.0000 C 0 0 0 0 0 0 -1.2900 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 1.7500 0.0000 O 0 0 0 0 0 0 -4.7600 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2600 0.0000 O 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2400 0.0000 C 0 0 0 0 0 0 2.1600 0.2500 0.0000 C 0 0 0 0 0 0 3.8900 -1.7500 0.0000 O 0 0 0 0 0 0 4.7600 -1.2400 0.0000 C 0 0 0 0 0 0 0.4400 1.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 20 2 0 2 3 1 0 2 11 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 M END > (957) ST023482 > (957) C16H16O4 > (957) 272.300628662109 > (957) > (957) 12 > (957) E > (957) 11 > (957) MyriaScreenII > (957) http://myriascreen.com/ > (957) C(C(c1ccc(cc1)OC)O)(c1ccc(cc1)OC)=O > (957) 1,2-bis(4-methoxyphenyl)-2-hydroxyethan-1-one > (957) 4 > (957) 4 > (957) 2 > (957) -3.89768648147583 > (957) 2.39782071113586 > (957) 4 > (957) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 0.2300 -0.0100 0.0000 C 0 0 0 0 0 0 0.7500 0.8700 0.0000 C 0 0 0 0 0 0 1.7400 0.8700 0.0000 C 0 0 0 0 0 0 2.2400 1.7400 0.0000 O 0 0 0 0 0 0 2.2500 0.0100 0.0000 O 0 0 0 0 0 0 0.2300 1.7300 0.0000 C 0 0 0 0 0 0 -0.7500 1.7300 0.0000 C 0 0 0 0 0 0 -1.2600 0.8700 0.0000 C 0 0 0 0 0 0 -0.7500 -0.0100 0.0000 C 0 0 0 0 0 0 -1.2400 -0.8700 0.0000 C 0 0 0 0 0 0 -2.2500 -0.8700 0.0000 Br 0 0 0 0 0 0 -0.7500 -1.7400 0.0000 C 0 0 0 0 0 0 0.2500 -1.7400 0.0000 C 0 0 0 0 0 0 0.7500 -0.8700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 14 2 0 2 3 1 0 2 6 2 0 3 4 2 0 3 5 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 M END > (958) ST023491 > (958) C11H7BrO2 > (958) 251.079376220703 > (958) > (958) 12 > (958) F > (958) 11 > (958) MyriaScreenII > (958) http://myriascreen.com/ > (958) c12c(C(=O)O)cccc1c(Br)ccc2 > (958) 5-bromonaphthalenecarboxylic acid > (958) 2 > (958) 4 > (958) 2 > (958) -4.02639579772949 > (958) 4.23575401306152 > (958) 2 > (958) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.7600 0.4200 0.0000 C 0 0 0 0 0 0 -1.2400 -0.4400 0.0000 C 0 0 0 0 0 0 -2.2500 -0.4400 0.0000 S 0 0 0 0 0 0 -0.7500 -1.3000 0.0000 N 0 0 0 0 0 0 0.2600 -1.3100 0.0000 C 0 0 0 0 0 0 0.7500 -2.1800 0.0000 C 0 0 0 0 0 0 0.2700 -3.0300 0.0000 O 0 0 0 0 0 0 -0.7400 -3.0300 0.0000 C 0 0 0 0 0 0 -1.2400 -2.1800 0.0000 C 0 0 0 0 0 0 -1.2600 1.3000 0.0000 O 0 0 0 0 0 0 0.2500 0.4300 0.0000 N 0 0 0 0 0 0 0.7500 1.3000 0.0000 C 0 0 0 0 0 0 0.2500 2.1700 0.0000 C 0 0 0 0 0 0 0.7400 3.0300 0.0000 C 0 0 0 0 0 0 1.7500 3.0300 0.0000 C 0 0 0 0 0 0 2.2500 2.1700 0.0000 C 0 0 0 0 0 0 1.7500 1.3100 0.0000 C 0 0 0 0 0 0 -0.7600 2.1700 0.0000 O 0 0 0 0 0 0 -1.2600 3.0300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 M END > (959) ST023514 > (959) C13H16N2O3S > (959) 280.347717285156 > (959) > (959) 12 > (959) G > (959) 11 > (959) MyriaScreenII > (959) http://myriascreen.com/ > (959) C(C(N1CCOCC1)=S)(Nc1c(OC)cccc1)=O > (959) N-(2-methoxyphenyl)-2-morpholin-4-yl-2-thioxoacetamide > (959) 5 > (959) 4 > (959) 2 > (959) -3.35100913047791 > (959) 0.669551551342011 > (959) 3 > (959) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 O 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.0000 0.0000 N 0 0 0 0 0 0 2.6000 -1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 9 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 M END > (960) ST023656 > (960) C10H13NO2 > (960) 179.218765258789 > (960) > (960) 12 > (960) H > (960) 11 > (960) MyriaScreenII > (960) http://myriascreen.com/ > (960) c1cc(ccc1OC)CCC(N)=O > (960) 3-(4-methoxyphenyl)propanamide > (960) 3 > (960) 4 > (960) 2 > (960) -2.97822833061218 > (960) 1.177037358284 > (960) 2 > (960) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.2600 -0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 1.2100 0.0000 C 0 0 0 0 0 0 2.0900 0.2400 0.0000 C 0 0 0 0 0 0 2.9300 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 1.6900 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 1.6900 0.0000 C 0 0 0 0 0 0 -2.1000 2.6600 0.0000 C 0 0 0 0 0 0 -1.2600 3.1500 0.0000 C 0 0 0 0 0 0 -0.4200 2.6600 0.0000 C 0 0 0 0 0 0 -2.9300 3.1500 0.0000 Br 0 0 0 0 0 0 1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 2.1000 -1.6900 0.0000 C 0 0 0 0 0 0 2.1000 -2.6600 0.0000 C 0 0 0 0 0 0 1.2600 -3.1500 0.0000 C 0 0 0 0 0 0 0.4200 -2.6600 0.0000 C 0 0 0 0 0 0 0.4200 -1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (961) L318604 > (961) C16H14BrN3 > (961) 328.211364746094 > (961) > (961) 13 > (961) A > (961) 2 > (961) MyriaScreenII > (961) http://myriascreen.com/ > (961) n1(nc(cc1N)c1ccc(cc1)Br)c1ccccc1C > (961) 3-(4-bromophenyl)-1-(2-methylphenyl)pyrazole-5-ylamine > (961) 3 > (961) 3 > (961) 0 > (961) -5.03953647613525 > (961) 6.02605772018433 > (961) 0 > (961) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -2.0100 0.9300 0.0000 C 0 0 0 0 0 0 -2.0100 0.0000 0.0000 C 0 0 0 0 0 0 -1.2100 -0.4600 0.0000 S 0 0 0 0 0 0 -0.4000 0.0000 0.0000 C 0 0 0 0 0 0 -0.4000 0.9300 0.0000 N 0 0 0 0 0 0 0.4000 -0.4600 0.0000 N 0 0 0 0 0 0 1.2100 0.0000 0.0000 C 0 0 0 0 0 0 1.2100 0.9300 0.0000 O 0 0 0 0 0 0 2.0100 -0.4600 0.0000 C 0 0 0 0 0 0 2.0100 -1.3900 0.0000 C 0 0 0 0 0 0 3.6200 -1.3900 0.0000 C 0 0 0 0 0 0 3.6200 -0.4600 0.0000 C 0 0 0 0 0 0 2.8100 0.0000 0.0000 O 0 0 0 0 0 0 -2.8100 -0.4600 0.0000 C 0 0 0 0 0 0 -3.6200 0.0000 0.0000 C 0 0 0 0 0 0 -3.6200 0.9300 0.0000 C 0 0 0 0 0 0 -2.8100 1.3900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (962) L319155 > (962) C12H8N2O2S > (962) 244.273803710938 > (962) > (962) 13 > (962) B > (962) 2 > (962) MyriaScreenII > (962) http://myriascreen.com/ > (962) c12c(sc(n2)NC(=O)c2ccco2)cccc1 > (962) N-benzothiazol-2-yl-2-furylcarboxamide > (962) 4 > (962) 4 > (962) 1 > (962) -3.5859169960022 > (962) 1.92809581756592 > (962) 2 > (962) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -5.4700 0.4900 0.0000 O 0 0 0 0 0 0 -5.4700 -0.4900 0.0000 C 0 0 0 0 0 0 -4.6300 -0.9700 0.0000 O 0 0 0 0 0 0 -3.7900 -0.4900 0.0000 C 0 0 0 0 0 0 -3.7900 0.4900 0.0000 C 0 0 0 0 0 0 -2.9400 0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 0.4900 0.0000 C 0 0 0 0 0 0 -2.1000 -0.4900 0.0000 C 0 0 0 0 0 0 -2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 N 0 0 0 0 0 0 0.4200 -0.9700 0.0000 O 0 0 0 0 0 0 1.2600 -0.4900 0.0000 C 0 0 0 0 0 0 2.1000 -0.9700 0.0000 N 0 0 0 0 0 0 2.9400 -0.4900 0.0000 C 0 0 0 0 0 0 3.7900 -0.9700 0.0000 C 0 0 0 0 0 0 4.6300 -0.4900 0.0000 C 0 0 0 0 0 0 4.6300 0.4900 0.0000 C 0 0 0 0 0 0 3.7900 0.9700 0.0000 C 0 0 0 0 0 0 2.9400 0.4900 0.0000 C 0 0 0 0 0 0 5.4700 0.9700 0.0000 Cl 0 0 0 0 0 0 5.4700 -0.9700 0.0000 Cl 0 0 0 0 0 0 1.2600 0.4900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 23 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (963) L320129 > (963) C15H10Cl2N2O4 > (963) 353.160888671875 > (963) > (963) 13 > (963) C > (963) 2 > (963) MyriaScreenII > (963) http://myriascreen.com/ > (963) O1COc2c1ccc(c2)/C=N\OC(Nc1cc(c(cc1)Cl)Cl)=O > (963) ((1E)-2-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-1-azavinyloxy)-N-(3,4-dichloropheny l)carboxamide > (963) 6 > (963) 4 > (963) 3 > (963) -4.32477283477783 > (963) 3.38919854164124 > (963) 4 > (963) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 4.7600 1.7500 0.0000 Br 0 0 0 0 0 0 -1.3000 1.2500 0.0000 O 0 0 0 0 0 0 -4.7600 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 18 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (964) L321621 > (964) C16H16BrNO > (964) 318.213165283203 > (964) > (964) 13 > (964) D > (964) 2 > (964) MyriaScreenII > (964) http://myriascreen.com/ > (964) c1c(ccc(c1)C(CCNc1ccc(cc1)Br)=O)C > (964) 3-[(4-bromophenyl)amino]-1-(4-methylphenyl)propan-1-one > (964) 2 > (964) 4 > (964) 3 > (964) -4.72148036956787 > (964) 4.90117406845093 > (964) 1 > (964) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -4.1900 0.9700 0.0000 C 0 0 0 0 0 0 -4.1900 1.9400 0.0000 C 0 0 0 0 0 0 -2.5100 1.9400 0.0000 C 0 0 0 0 0 0 -2.5100 0.9700 0.0000 C 0 0 0 0 0 0 -3.3500 0.4800 0.0000 S 0 0 0 0 0 0 -1.6800 0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 N 0 0 0 0 0 0 1.6800 0.4800 0.0000 C 0 0 0 0 0 0 2.5100 0.9700 0.0000 C 0 0 0 0 0 0 3.3500 0.4800 0.0000 C 0 0 0 0 0 0 3.3500 -0.4800 0.0000 C 0 0 0 0 0 0 2.5100 -0.9700 0.0000 C 0 0 0 0 0 0 1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 2.5100 -1.9400 0.0000 O 0 0 0 0 0 0 3.3500 -2.4200 0.0000 C 0 0 0 0 0 0 4.1900 -0.9700 0.0000 Cl 0 0 0 0 0 0 2.5100 1.9400 0.0000 O 0 0 0 0 0 0 3.3500 2.4200 0.0000 C 0 0 0 0 0 0 -1.6800 -0.4800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 21 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 19 1 0 12 13 2 0 13 14 1 0 13 18 1 0 14 15 2 0 14 16 1 0 16 17 1 0 19 20 1 0 M END > (965) L321834 > (965) C15H16ClNO3S > (965) 325.815673828125 > (965) > (965) 13 > (965) E > (965) 2 > (965) MyriaScreenII > (965) http://myriascreen.com/ > (965) c1ccc(s1)C(CCNc1c(cc(c(c1)OC)Cl)OC)=O > (965) 3-[(4-chloro-2,5-dimethoxyphenyl)amino]-1-(2-thienyl)propan-1-one > (965) 4 > (965) 4 > (965) 6 > (965) -4.42378759384155 > (965) 3.6535484790802 > (965) 3 > (965) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.3500 0.4900 0.0000 N 0 0 0 0 0 0 -4.1800 0.9700 0.0000 N 0 0 0 0 0 0 -4.1800 1.9400 0.0000 N 0 0 0 0 0 0 -2.5100 1.9400 0.0000 N 0 0 0 0 0 0 -2.5100 0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 0.4900 0.0000 S 0 0 0 0 0 0 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.9600 0.0000 N 0 0 0 0 0 0 1.6700 0.4800 0.0000 C 0 0 0 0 0 0 1.6700 -0.4900 0.0000 C 0 0 0 0 0 0 2.5100 -0.9700 0.0000 C 0 0 0 0 0 0 3.3400 -0.4900 0.0000 C 0 0 0 0 0 0 3.3400 0.4800 0.0000 C 0 0 0 0 0 0 2.5100 0.9600 0.0000 C 0 0 0 0 0 0 2.5100 1.9300 0.0000 F 0 0 0 0 0 0 4.1800 -0.9700 0.0000 F 0 0 0 0 0 0 2.5100 -1.9400 0.0000 F 0 0 0 0 0 0 0.0000 -0.4800 0.0000 O 0 0 0 0 0 0 -3.3400 -0.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 19 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 M END > (966) L322067 > (966) C10H8F3N5OS > (966) 303.267822265625 > (966) > (966) 13 > (966) F > (966) 2 > (966) MyriaScreenII > (966) http://myriascreen.com/ > (966) n1(nnnc1SCC(Nc1cc(c(cc1F)F)F)=O)C > (966) 2-(1-methyl(1,2,3,4-tetraazol-5-ylthio))-N-(2,4,5-trifluorophenyl)acetamide > (966) 6 > (966) 4 > (966) 3 > (966) -3.64004611968994 > (966) 2.23259878158569 > (966) 1 > (966) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.8300 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 1.4300 0.0000 N 0 0 0 0 0 0 1.6600 1.4300 0.0000 N 0 0 0 0 0 0 1.6500 0.4800 0.0000 C 0 0 0 0 0 0 2.4800 0.0000 0.0000 S 0 0 0 0 0 0 3.3100 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.0000 0.0000 C 0 0 0 0 0 0 -1.6500 0.4800 0.0000 C 0 0 0 0 0 0 -2.4800 0.0000 0.0000 C 0 0 0 0 0 0 -2.4800 -0.9600 0.0000 C 0 0 0 0 0 0 -1.6500 -1.4300 0.0000 C 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 -3.3100 -1.4300 0.0000 Cl 0 0 0 0 0 0 0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 M END > (967) L322350 > (967) C10H10ClN3S > (967) 239.728317260742 > (967) > (967) 13 > (967) G > (967) 2 > (967) MyriaScreenII > (967) http://myriascreen.com/ > (967) n1(c(nnc1SC)c1ccc(cc1)Cl)C > (967) 5-(4-chlorophenyl)-4-methyl-3-methylthio-1,2,4-triazole > (967) 3 > (967) 4 > (967) 1 > (967) -4.04480123519897 > (967) 3.41630005836487 > (967) 0 > (967) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 2.1000 0.7300 0.0000 N 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 2.1800 0.0000 N 0 0 0 0 0 0 2.9400 2.1800 0.0000 N 0 0 0 0 0 0 2.9400 1.2100 0.0000 C 0 0 0 0 0 0 3.7700 0.7300 0.0000 S 0 0 0 0 0 0 0.4200 0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 S 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.9300 0.7300 0.0000 C 0 0 0 0 0 0 -2.9300 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7700 -0.7300 0.0000 Cl 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 2.1000 -2.1800 0.0000 C 0 0 0 0 0 0 2.9400 -1.7000 0.0000 C 0 0 0 0 0 0 2.9400 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (968) L322415 > (968) C15H12ClN3S2 > (968) 333.865203857422 > (968) > (968) 13 > (968) H > (968) 2 > (968) MyriaScreenII > (968) http://myriascreen.com/ > (968) n1(c(nnc1S)CSc1ccc(cc1)Cl)c1ccccc1 > (968) 5-[(4-chlorophenylthio)methyl]-4-phenyl-1,2,4-triazole-3-thiol > (968) 3 > (968) 4 > (968) 3 > (968) -4.89207029342651 > (968) 4.78421211242676 > (968) 0 > (968) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 2.7500 0.0000 Br 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 N 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 F 0 0 0 0 0 0 3.4600 -1.7500 0.0000 F 0 0 0 0 0 0 1.7300 -2.7500 0.0000 F 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 19 1 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 M END > (969) L322776 > (969) C13H9BrF3NO > (969) 332.119812011719 > (969) > (969) 13 > (969) A > (969) 3 > (969) MyriaScreenII > (969) http://myriascreen.com/ > (969) c1cc(c(cc1Br)CNc1cc(c(cc1F)F)F)O > (969) 4-bromo-2-{[(2,4,5-trifluorophenyl)amino]methyl}phenol > (969) 2 > (969) 4 > (969) 3 > (969) -4.23617839813232 > (969) 4.40574216842651 > (969) 1 > (969) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -2.1800 0.0000 C 0 0 0 0 0 0 0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 1.6800 -2.1800 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 1.6800 0.7300 0.0000 C 0 0 0 0 0 0 1.6800 1.7000 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 0.0000 0.7300 0.0000 N 0 0 0 0 0 0 -0.8400 2.1800 0.0000 C 0 0 0 0 0 0 -0.8400 3.1500 0.0000 C 0 0 0 0 0 0 -1.6800 3.6400 0.0000 C 0 0 0 0 0 0 -2.5200 3.1500 0.0000 C 0 0 0 0 0 0 -2.5200 2.1800 0.0000 C 0 0 0 0 0 0 -1.6800 1.7000 0.0000 C 0 0 0 0 0 0 -3.3600 3.6400 0.0000 Cl 0 0 0 0 0 0 2.5200 0.2400 0.0000 C 0 0 0 0 0 0 3.3600 0.7300 0.0000 O 0 0 0 0 0 0 2.5200 -0.7300 0.0000 O 0 0 0 0 0 0 0.8400 -3.6400 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 22 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 19 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 1 0 19 21 2 0 M END > (970) L323322 > (970) C16H10ClFN2O2 > (970) 316.718780517578 > (970) > (970) 13 > (970) B > (970) 3 > (970) MyriaScreenII > (970) http://myriascreen.com/ > (970) c1cc(ccc1n1c(cc(n1)c1ccc(cc1)Cl)C(O)=O)F > (970) 3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carboxylic acid > (970) 4 > (970) 4 > (970) 2 > (970) -4.66788816452026 > (970) 5.0542950630188 > (970) 2 > (970) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -2.6700 0.0000 C 0 0 0 0 0 0 0.8400 -3.1500 0.0000 C 0 0 0 0 0 0 1.6800 -2.6700 0.0000 C 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 -0.8400 1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 2.6700 0.0000 C 0 0 0 0 0 0 -1.6800 3.1500 0.0000 C 0 0 0 0 0 0 -2.5200 2.6700 0.0000 C 0 0 0 0 0 0 -2.5200 1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -3.3600 3.1500 0.0000 Cl 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 3.3600 0.2400 0.0000 O 0 0 0 0 0 0 2.5200 -1.2100 0.0000 O 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 22 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 19 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 1 0 19 21 2 0 M END > (971) L323411 > (971) C16H10ClFN2O2 > (971) 316.718780517578 > (971) > (971) 13 > (971) C > (971) 3 > (971) MyriaScreenII > (971) http://myriascreen.com/ > (971) c1(ccccc1n1c(cc(n1)c1ccc(cc1)Cl)C(O)=O)F > (971) 3-(4-chlorophenyl)-1-(2-fluorophenyl)pyrazole-5-carboxylic acid > (971) 4 > (971) 4 > (971) 2 > (971) -4.65603065490723 > (971) 5.04030609130859 > (971) 2 > (971) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -2.1900 0.0000 C 0 0 0 0 0 0 0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 1.6800 -2.1900 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 1.6800 0.7300 0.0000 C 0 0 0 0 0 0 1.6800 1.7000 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 0.0000 0.7300 0.0000 N 0 0 0 0 0 0 -0.8400 2.1900 0.0000 C 0 0 0 0 0 0 -0.8400 3.1600 0.0000 C 0 0 0 0 0 0 -1.6800 3.6400 0.0000 C 0 0 0 0 0 0 -2.5200 3.1600 0.0000 C 0 0 0 0 0 0 -2.5200 2.1900 0.0000 C 0 0 0 0 0 0 -1.6800 1.7000 0.0000 C 0 0 0 0 0 0 -3.3700 3.6400 0.0000 F 0 0 0 0 0 0 2.5200 0.2400 0.0000 C 0 0 0 0 0 0 3.3700 0.7300 0.0000 O 0 0 0 0 0 0 2.5200 -0.7300 0.0000 O 0 0 0 0 0 0 0.8400 -3.6400 0.0000 F 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 23 1 0 2 3 2 0 3 4 1 0 3 22 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 19 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 1 0 19 21 2 0 M END > (972) L323624 > (972) C16H9F3N2O2 > (972) 318.254943847656 > (972) > (972) 13 > (972) D > (972) 3 > (972) MyriaScreenII > (972) http://myriascreen.com/ > (972) c1(cc(ccc1n1c(cc(n1)c1ccc(cc1)F)C(O)=O)F)F > (972) 1-(2,4-difluorophenyl)-3-(4-fluorophenyl)pyrazole-5-carboxylic acid > (972) 4 > (972) 4 > (972) 2 > (972) -4.42427921295166 > (972) 4.45481014251709 > (972) 2 > (972) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -2.6700 0.0000 C 0 0 0 0 0 0 0.8400 -3.1500 0.0000 C 0 0 0 0 0 0 1.6800 -2.6700 0.0000 C 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 -0.8400 1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 2.6700 0.0000 C 0 0 0 0 0 0 -1.6800 3.1500 0.0000 C 0 0 0 0 0 0 -2.5200 2.6700 0.0000 C 0 0 0 0 0 0 -2.5200 1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -3.3600 3.1500 0.0000 F 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 3.3600 0.2400 0.0000 O 0 0 0 0 0 0 2.5200 -1.2100 0.0000 O 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 22 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 19 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 1 0 19 21 2 0 M END > (973) L323640 > (973) C16H10ClFN2O2 > (973) 316.718780517578 > (973) > (973) 13 > (973) E > (973) 3 > (973) MyriaScreenII > (973) http://myriascreen.com/ > (973) c1(ccccc1n1c(cc(n1)c1ccc(cc1)F)C(O)=O)Cl > (973) 1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carboxylic acid > (973) 4 > (973) 4 > (973) 2 > (973) -4.66326522827148 > (973) 5.06051540374756 > (973) 2 > (973) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.4100 -0.9400 0.0000 C 0 0 0 0 0 0 -0.4100 -1.8800 0.0000 C 0 0 0 0 0 0 0.4100 -2.3400 0.0000 C 0 0 0 0 0 0 1.2200 -1.8800 0.0000 C 0 0 0 0 0 0 1.2200 -0.9400 0.0000 C 0 0 0 0 0 0 0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 0.4100 0.4700 0.0000 N 0 0 0 0 0 0 1.2200 0.9400 0.0000 C 0 0 0 0 0 0 1.2200 1.8800 0.0000 C 0 0 0 0 0 0 -0.4100 1.8800 0.0000 C 0 0 0 0 0 0 -0.4100 0.9400 0.0000 N 0 0 0 0 0 0 -1.2200 2.3400 0.0000 C 0 0 0 0 0 0 -1.2200 3.2800 0.0000 C 0 0 0 0 0 0 -2.8400 3.2800 0.0000 C 0 0 0 0 0 0 -2.8400 2.3400 0.0000 C 0 0 0 0 0 0 -2.0300 1.8800 0.0000 S 0 0 0 0 0 0 2.0300 0.4700 0.0000 C 0 0 0 0 0 0 2.8400 0.9400 0.0000 O 0 0 0 0 0 0 2.0300 -0.4700 0.0000 O 0 0 0 0 0 0 0.4100 -3.2800 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 20 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 17 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 1 0 17 19 2 0 M END > (974) L323829 > (974) C14H9ClN2O2S > (974) 304.756439208984 > (974) > (974) 13 > (974) F > (974) 3 > (974) MyriaScreenII > (974) http://myriascreen.com/ > (974) c1cc(ccc1n1c(cc(n1)c1cccs1)C(O)=O)Cl > (974) 1-(4-chlorophenyl)-3-(2-thienyl)pyrazole-5-carboxylic acid > (974) 4 > (974) 4 > (974) 3 > (974) -4.50755405426025 > (974) 4.67828845977783 > (974) 2 > (974) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.4100 -0.9400 0.0000 C 0 0 0 0 0 0 -0.4100 -1.8800 0.0000 C 0 0 0 0 0 0 0.4100 -2.3400 0.0000 C 0 0 0 0 0 0 1.2200 -1.8800 0.0000 C 0 0 0 0 0 0 1.2200 -0.9400 0.0000 C 0 0 0 0 0 0 0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 0.4100 0.4700 0.0000 N 0 0 0 0 0 0 1.2200 0.9400 0.0000 C 0 0 0 0 0 0 1.2200 1.8800 0.0000 C 0 0 0 0 0 0 -0.4100 1.8800 0.0000 C 0 0 0 0 0 0 -0.4100 0.9400 0.0000 N 0 0 0 0 0 0 -1.2200 2.3400 0.0000 C 0 0 0 0 0 0 -1.2200 3.2800 0.0000 C 0 0 0 0 0 0 -2.8400 3.2800 0.0000 C 0 0 0 0 0 0 -2.8400 2.3400 0.0000 C 0 0 0 0 0 0 -2.0300 1.8800 0.0000 S 0 0 0 0 0 0 2.0300 0.4700 0.0000 C 0 0 0 0 0 0 2.8400 0.9400 0.0000 O 0 0 0 0 0 0 2.0300 -0.4700 0.0000 O 0 0 0 0 0 0 0.4100 -3.2800 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 20 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 17 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 1 0 17 19 2 0 M END > (975) L323837 > (975) C14H9FN2O2S > (975) 288.302154541016 > (975) > (975) 13 > (975) G > (975) 3 > (975) MyriaScreenII > (975) http://myriascreen.com/ > (975) c1cc(ccc1n1c(cc(n1)c1cccs1)C(O)=O)F > (975) 1-(4-fluorophenyl)-3-(2-thienyl)pyrazole-5-carboxylic acid > (975) 4 > (975) 4 > (975) 3 > (975) -4.28476095199585 > (975) 4.16352939605713 > (975) 2 > (975) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.0000 -2.1900 0.0000 C 0 0 0 0 0 0 0.8400 -2.6800 0.0000 C 0 0 0 0 0 0 1.6900 -2.1900 0.0000 C 0 0 0 0 0 0 1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 1.6900 0.7300 0.0000 C 0 0 0 0 0 0 1.6900 1.7000 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 0.0000 0.7300 0.0000 N 0 0 0 0 0 0 -0.8400 2.1900 0.0000 C 0 0 0 0 0 0 -1.6900 1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 2.1900 0.0000 C 0 0 0 0 0 0 -2.5300 3.1600 0.0000 C 0 0 0 0 0 0 -1.6900 3.6500 0.0000 C 0 0 0 0 0 0 -0.8400 3.1600 0.0000 C 0 0 0 0 0 0 0.0000 3.6500 0.0000 Cl 0 0 0 0 0 0 -3.3700 3.6500 0.0000 Cl 0 0 0 0 0 0 -3.3700 1.7000 0.0000 F 0 0 0 0 0 0 2.5300 0.2400 0.0000 C 0 0 0 0 0 0 3.3700 0.7300 0.0000 O 0 0 0 0 0 0 2.5300 -0.7300 0.0000 O 0 0 0 0 0 0 0.8400 -3.6500 0.0000 F 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 25 1 0 2 3 2 0 3 4 1 0 3 24 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 21 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 21 22 1 0 21 23 2 0 M END > (976) L324027 > (976) C16H7Cl2F3N2O2 > (976) 387.144470214844 > (976) > (976) 13 > (976) H > (976) 3 > (976) MyriaScreenII > (976) http://myriascreen.com/ > (976) c1(cc(ccc1n1c(cc(n1)c1cc(c(cc1Cl)Cl)F)C(O)=O)F)F > (976) 3-(2,4-dichloro-5-fluorophenyl)-1-(2,4-difluorophenyl)pyrazole-5-carboxylic ac id > (976) 4 > (976) 4 > (976) 3 > (976) -4.86886024475098 > (976) 5.38436985015869 > (976) 2 > (976) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.0000 -2.1900 0.0000 C 0 0 0 0 0 0 0.8400 -2.6800 0.0000 C 0 0 0 0 0 0 1.6900 -2.1900 0.0000 C 0 0 0 0 0 0 1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 1.6900 0.7300 0.0000 C 0 0 0 0 0 0 1.6900 1.7000 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 0.0000 0.7300 0.0000 N 0 0 0 0 0 0 -0.8400 2.1900 0.0000 C 0 0 0 0 0 0 -1.6900 1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 2.1900 0.0000 C 0 0 0 0 0 0 -2.5300 3.1600 0.0000 C 0 0 0 0 0 0 -1.6900 3.6500 0.0000 C 0 0 0 0 0 0 -0.8400 3.1600 0.0000 C 0 0 0 0 0 0 0.0000 3.6500 0.0000 Cl 0 0 0 0 0 0 -3.3700 3.6500 0.0000 Cl 0 0 0 0 0 0 -3.3700 1.7000 0.0000 F 0 0 0 0 0 0 2.5300 0.2400 0.0000 C 0 0 0 0 0 0 3.3700 0.7300 0.0000 O 0 0 0 0 0 0 2.5300 -0.7300 0.0000 O 0 0 0 0 0 0 0.8400 -3.6500 0.0000 F 0 0 0 0 0 0 -0.8400 -2.6800 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 25 1 0 3 4 1 0 3 24 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 21 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 21 22 1 0 21 23 2 0 M END > (977) L324035 > (977) C16H7Cl3F2N2O2 > (977) 403.598754882813 > (977) > (977) 13 > (977) A > (977) 4 > (977) MyriaScreenII > (977) http://myriascreen.com/ > (977) c1c(c(ccc1n1c(cc(n1)c1cc(c(cc1Cl)Cl)F)C(O)=O)F)Cl > (977) 3-(2,4-dichloro-5-fluorophenyl)-1-(3-chloro-4-fluorophenyl)pyrazole-5-carboxyl ic acid > (977) 4 > (977) 4 > (977) 3 > (977) -5.0903468132019 > (977) 5.88215160369873 > (977) 2 > (977) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 0.4200 -1.7000 0.0000 C 0 0 0 0 0 0 0.4200 -2.6800 0.0000 C 0 0 0 0 0 0 1.2600 -3.1600 0.0000 C 0 0 0 0 0 0 2.1100 -2.6800 0.0000 C 0 0 0 0 0 0 2.1100 -1.7000 0.0000 C 0 0 0 0 0 0 1.2600 -1.2200 0.0000 C 0 0 0 0 0 0 1.2600 -0.2400 0.0000 N 0 0 0 0 0 0 2.1100 0.2400 0.0000 C 0 0 0 0 0 0 2.1100 1.2200 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 1.7000 0.0000 C 0 0 0 0 0 0 -1.2600 1.2200 0.0000 C 0 0 0 0 0 0 -2.1100 1.7000 0.0000 C 0 0 0 0 0 0 -2.1100 2.6800 0.0000 C 0 0 0 0 0 0 -1.2600 3.1600 0.0000 C 0 0 0 0 0 0 -0.4200 2.6800 0.0000 C 0 0 0 0 0 0 -2.9500 3.1600 0.0000 O 0 0 0 0 0 0 -3.7900 2.6800 0.0000 C 0 0 0 0 0 0 -3.7900 1.7000 0.0000 C 0 0 0 0 0 0 -2.9500 1.2200 0.0000 O 0 0 0 0 0 0 2.9500 -0.2400 0.0000 C 0 0 0 0 0 0 3.7900 0.2400 0.0000 O 0 0 0 0 0 0 2.9500 -1.2200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 22 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 21 1 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 19 20 1 0 20 21 1 0 22 23 1 0 22 24 2 0 M END > (978) L324078 > (978) C18H14N2O4 > (978) 322.320251464844 > (978) > (978) 13 > (978) B > (978) 4 > (978) MyriaScreenII > (978) http://myriascreen.com/ > (978) c1ccccc1n1c(cc(n1)c1cc2c(cc1)OCCO2)C(O)=O > (978) 3-(2H,3H-benzo[e]1,4-dioxin-6-yl)-1-phenylpyrazole-5-carboxylic acid > (978) 6 > (978) 4 > (978) 3 > (978) -4.5143871307373 > (978) 4.23992776870728 > (978) 4 > (978) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -2.6700 0.0000 C 0 0 0 0 0 0 0.8400 -3.1500 0.0000 C 0 0 0 0 0 0 1.6800 -2.6700 0.0000 C 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 -0.8400 1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 2.6700 0.0000 C 0 0 0 0 0 0 -1.6800 3.1500 0.0000 C 0 0 0 0 0 0 -0.8400 2.6700 0.0000 C 0 0 0 0 0 0 -3.3600 3.1500 0.0000 F 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 3.3600 0.2400 0.0000 O 0 0 0 0 0 0 2.5200 -1.2100 0.0000 O 0 0 0 0 0 0 -0.8400 -3.1500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 22 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 19 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 1 0 19 21 2 0 M END > (979) L324248 > (979) C16H10ClFN2O2 > (979) 316.718780517578 > (979) > (979) 13 > (979) C > (979) 4 > (979) MyriaScreenII > (979) http://myriascreen.com/ > (979) c1c(cccc1n1c(cc(n1)c1ccc(cc1)F)C(O)=O)Cl > (979) 1-(3-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carboxylic acid > (979) 4 > (979) 4 > (979) 2 > (979) -4.65577507019043 > (979) 5.02376842498779 > (979) 2 > (979) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.7300 0.0000 N 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 0.7300 0.0000 C 0 0 0 0 0 0 2.5200 2.1800 0.0000 C 0 0 0 0 0 0 3.3600 1.7000 0.0000 O 0 0 0 0 0 0 -0.8400 2.1800 0.0000 C 0 0 0 0 0 0 -1.6800 1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 2.1800 0.0000 C 0 0 0 0 0 0 -2.5200 3.1500 0.0000 C 0 0 0 0 0 0 -1.6800 3.6400 0.0000 C 0 0 0 0 0 0 -0.8400 3.1500 0.0000 C 0 0 0 0 0 0 -3.3600 3.6400 0.0000 Cl 0 0 0 0 0 0 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -2.1800 0.0000 C 0 0 0 0 0 0 0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 1.6800 -2.1800 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -3.6400 0.0000 F 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 15 20 1 0 16 17 1 0 16 22 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (980) L324310 > (980) C16H11ClF2N2O > (980) 320.725738525391 > (980) > (980) 13 > (980) D > (980) 4 > (980) MyriaScreenII > (980) http://myriascreen.com/ > (980) n1(nc(c(c1)CO)c1ccc(cc1)Cl)c1c(cc(cc1)F)F > (980) [1-(2,4-difluorophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]methan-1-ol > (980) 3 > (980) 4 > (980) 2 > (980) -4.58776235580444 > (980) 4.45720529556274 > (980) 1 > (980) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.7300 0.0000 N 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 0.7300 0.0000 C 0 0 0 0 0 0 2.5200 2.1800 0.0000 C 0 0 0 0 0 0 3.3600 1.7000 0.0000 O 0 0 0 0 0 0 -0.8400 2.1800 0.0000 C 0 0 0 0 0 0 -1.6800 1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 2.1800 0.0000 C 0 0 0 0 0 0 -2.5200 3.1500 0.0000 C 0 0 0 0 0 0 -1.6800 3.6400 0.0000 C 0 0 0 0 0 0 -0.8400 3.1500 0.0000 C 0 0 0 0 0 0 -3.3600 3.6400 0.0000 C 0 0 0 0 0 0 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -2.1800 0.0000 C 0 0 0 0 0 0 0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 1.6800 -2.1800 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -3.6400 0.0000 F 0 0 0 0 0 0 -0.8400 -2.6700 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (981) L324353 > (981) C17H14ClFN2O > (981) 316.762145996094 > (981) > (981) 13 > (981) E > (981) 4 > (981) MyriaScreenII > (981) http://myriascreen.com/ > (981) n1(nc(c(c1)CO)c1ccc(cc1)C)c1cc(c(cc1)F)Cl > (981) [1-(3-chloro-4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methan-1-ol > (981) 3 > (981) 4 > (981) 2 > (981) -4.82341146469116 > (981) 5.0081582069397 > (981) 1 > (981) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 2.5200 1.7000 0.0000 C 0 0 0 0 0 0 3.3600 1.2100 0.0000 O 0 0 0 0 0 0 -0.8400 1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 2.6700 0.0000 C 0 0 0 0 0 0 -1.6800 3.1500 0.0000 C 0 0 0 0 0 0 -0.8400 2.6700 0.0000 C 0 0 0 0 0 0 0.0000 3.1500 0.0000 Cl 0 0 0 0 0 0 -3.3600 3.1500 0.0000 Cl 0 0 0 0 0 0 -3.3600 1.2100 0.0000 F 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -2.6700 0.0000 C 0 0 0 0 0 0 0.8400 -3.1500 0.0000 C 0 0 0 0 0 0 1.6800 -2.6700 0.0000 C 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (982) L324426 > (982) C16H11Cl2FN2O > (982) 337.180023193359 > (982) > (982) 13 > (982) F > (982) 4 > (982) MyriaScreenII > (982) http://myriascreen.com/ > (982) n1(nc(c(c1)CO)c1cc(c(cc1Cl)Cl)F)c1ccccc1 > (982) [3-(2,4-dichloro-5-fluorophenyl)-1-phenylpyrazol-4-yl]methan-1-ol > (982) 3 > (982) 4 > (982) 3 > (982) -4.75706672668457 > (982) 4.76424789428711 > (982) 1 > (982) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 1.2600 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 1.7000 0.0000 C 0 0 0 0 0 0 2.1100 1.7000 0.0000 C 0 0 0 0 0 0 2.1000 0.7300 0.0000 C 0 0 0 0 0 0 2.9500 2.1900 0.0000 C 0 0 0 0 0 0 3.7900 1.7000 0.0000 O 0 0 0 0 0 0 -0.4200 2.1900 0.0000 C 0 0 0 0 0 0 -1.2600 1.7000 0.0000 C 0 0 0 0 0 0 -2.1100 2.1900 0.0000 C 0 0 0 0 0 0 -2.1100 3.1600 0.0000 C 0 0 0 0 0 0 -1.2600 3.6500 0.0000 C 0 0 0 0 0 0 -0.4200 3.1600 0.0000 C 0 0 0 0 0 0 -2.9500 3.6500 0.0000 O 0 0 0 0 0 0 -3.7900 3.1600 0.0000 C 0 0 0 0 0 0 -3.7900 2.1900 0.0000 C 0 0 0 0 0 0 -2.9500 1.7000 0.0000 O 0 0 0 0 0 0 1.2700 -0.7300 0.0000 C 0 0 0 0 0 0 0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 0.4200 -2.1900 0.0000 C 0 0 0 0 0 0 1.2700 -2.6800 0.0000 C 0 0 0 0 0 0 2.1100 -2.1900 0.0000 C 0 0 0 0 0 0 2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 1.2700 -3.6500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 17 1 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (983) L324477 > (983) C18H15ClN2O3 > (983) 342.781494140625 > (983) > (983) 13 > (983) G > (983) 4 > (983) MyriaScreenII > (983) http://myriascreen.com/ > (983) n1(nc(c(c1)CO)c1cc2c(cc1)OCCO2)c1ccc(cc1)Cl > (983) [3-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-1-(4-chlorophenyl)pyrazol-4-yl]methan-1 -ol > (983) 5 > (983) 4 > (983) 3 > (983) -4.70408582687378 > (983) 4.29526042938232 > (983) 3 > (983) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 -0.4200 0.9700 0.0000 N 0 0 0 0 0 0 -0.4200 1.9400 0.0000 C 0 0 0 0 0 0 1.2600 1.9400 0.0000 C 0 0 0 0 0 0 1.2500 0.9700 0.0000 C 0 0 0 0 0 0 2.1000 2.4200 0.0000 C 0 0 0 0 0 0 2.9400 1.9400 0.0000 O 0 0 0 0 0 0 -1.2600 2.4200 0.0000 C 0 0 0 0 0 0 -2.1000 1.9400 0.0000 C 0 0 0 0 0 0 -2.9400 2.4200 0.0000 C 0 0 0 0 0 0 -2.9400 3.3900 0.0000 C 0 0 0 0 0 0 -2.1000 3.8800 0.0000 N 0 0 0 0 0 0 -1.2600 3.3900 0.0000 C 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 -1.9400 0.0000 C 0 0 0 0 0 0 0.4200 -2.4200 0.0000 C 0 0 0 0 0 0 1.2600 -1.9400 0.0000 C 0 0 0 0 0 0 1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -3.3900 0.0000 O 0 0 0 0 0 0 1.2600 -3.8800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 M END > (984) L324493 > (984) C16H15N3O2 > (984) 281.314117431641 > (984) > (984) 13 > (984) H > (984) 4 > (984) MyriaScreenII > (984) http://myriascreen.com/ > (984) n1(nc(c(c1)CO)c1cccnc1)c1ccc(cc1)OC > (984) [1-(4-methoxyphenyl)-3-(3-pyridyl)pyrazol-4-yl]methan-1-ol > (984) 5 > (984) 4 > (984) 3 > (984) -3.87596106529236 > (984) 2.05364418029785 > (984) 2 > (984) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 1.2500 0.2400 0.0000 C 0 0 0 0 0 0 2.1000 1.6900 0.0000 C 0 0 0 0 0 0 2.9300 1.2100 0.0000 O 0 0 0 0 0 0 -1.2600 1.6900 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.9300 1.6900 0.0000 C 0 0 0 0 0 0 -2.9300 2.6600 0.0000 C 0 0 0 0 0 0 -2.1000 3.1500 0.0000 N 0 0 0 0 0 0 -1.2600 2.6600 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -1.6900 0.0000 C 0 0 0 0 0 0 -0.4200 -2.6600 0.0000 C 0 0 0 0 0 0 0.4200 -3.1500 0.0000 C 0 0 0 0 0 0 1.2600 -2.6600 0.0000 C 0 0 0 0 0 0 1.2600 -1.6900 0.0000 C 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 14 19 1 0 15 16 1 0 15 20 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (985) L324523 > (985) C15H12FN3O > (985) 269.278289794922 > (985) > (985) 13 > (985) A > (985) 5 > (985) MyriaScreenII > (985) http://myriascreen.com/ > (985) n1(nc(c(c1)CO)c1cccnc1)c1c(cccc1)F > (985) [1-(2-fluorophenyl)-3-(3-pyridyl)pyrazol-4-yl]methan-1-ol > (985) 4 > (985) 4 > (985) 3 > (985) -3.82101893424988 > (985) 2.22340321540833 > (985) 1 > (985) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 1.2600 -0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 2.1100 1.2200 0.0000 C 0 0 0 0 0 0 2.1000 0.2400 0.0000 C 0 0 0 0 0 0 2.9500 1.7000 0.0000 C 0 0 0 0 0 0 3.7900 1.2200 0.0000 O 0 0 0 0 0 0 -0.4200 1.7000 0.0000 C 0 0 0 0 0 0 -1.2600 1.2200 0.0000 C 0 0 0 0 0 0 -2.1100 1.7000 0.0000 C 0 0 0 0 0 0 -2.1100 2.6800 0.0000 C 0 0 0 0 0 0 -1.2600 3.1600 0.0000 C 0 0 0 0 0 0 -0.4200 2.6800 0.0000 C 0 0 0 0 0 0 -2.9500 3.1600 0.0000 O 0 0 0 0 0 0 -3.7900 2.6800 0.0000 C 0 0 0 0 0 0 -3.7900 1.7000 0.0000 C 0 0 0 0 0 0 -2.9500 1.2200 0.0000 O 0 0 0 0 0 0 1.2700 -1.2200 0.0000 C 0 0 0 0 0 0 0.4200 -1.7000 0.0000 C 0 0 0 0 0 0 0.4200 -2.6800 0.0000 C 0 0 0 0 0 0 1.2700 -3.1600 0.0000 C 0 0 0 0 0 0 2.1100 -2.6800 0.0000 C 0 0 0 0 0 0 2.1100 -1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2200 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 17 1 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 24 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (986) L324531 > (986) C18H15FN2O3 > (986) 326.327178955078 > (986) > (986) 13 > (986) B > (986) 5 > (986) MyriaScreenII > (986) http://myriascreen.com/ > (986) n1(nc(c(c1)CO)c1cc2c(cc1)OCCO2)c1c(cccc1)F > (986) [3-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methan-1 -ol > (986) 5 > (986) 4 > (986) 3 > (986) -4.48035860061646 > (986) 3.78926777839661 > (986) 3 > (986) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.6500 -0.7200 0.0000 O 0 0 0 0 0 0 -2.4800 -0.2400 0.0000 N 0 0 0 0 0 0 -2.4800 0.7200 0.0000 C 0 0 0 0 0 0 -0.8300 0.7200 0.0000 C 0 0 0 0 0 0 -0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7200 0.0000 C 0 0 0 0 0 0 0.0000 -1.6700 0.0000 C 0 0 0 0 0 0 0.8300 -2.1500 0.0000 C 0 0 0 0 0 0 1.6500 -1.6700 0.0000 C 0 0 0 0 0 0 1.6500 -0.7200 0.0000 C 0 0 0 0 0 0 0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 2.4800 -2.1500 0.0000 F 0 0 0 0 0 0 0.0000 1.2000 0.0000 C 0 0 0 0 0 0 0.8300 0.7200 0.0000 O 0 0 0 0 0 0 0.0000 2.1500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 13 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 1 0 13 15 2 0 M END > (987) L324647 > (987) C10H6FNO3 > (987) 207.160980224609 > (987) > (987) 13 > (987) C > (987) 5 > (987) MyriaScreenII > (987) http://myriascreen.com/ > (987) o1ncc(c1c1ccc(cc1)F)C(O)=O > (987) 5-(4-fluorophenyl)isoxazole-4-carboxylic acid > (987) 4 > (987) 4 > (987) 2 > (987) -3.13383555412292 > (987) 1.76418697834015 > (987) 3 > (987) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -0.4100 -0.6700 0.0000 C 0 0 0 0 0 0 -1.2800 -0.1700 0.0000 C 0 0 0 0 0 0 -2.1400 -0.6700 0.0000 C 0 0 0 0 0 0 -2.1500 -1.6700 0.0000 C 0 0 0 0 0 0 -1.2800 -2.1700 0.0000 N 0 0 0 0 0 0 -0.4100 -1.6700 0.0000 C 0 0 0 0 0 0 0.4700 -2.1700 0.0000 C 0 0 0 0 0 0 -3.0200 -2.1700 0.0000 C 0 0 0 0 0 0 -3.8800 -1.6600 0.0000 C 0 0 0 0 0 0 -3.8800 -0.6700 0.0000 C 0 0 0 0 0 0 -3.0100 -0.1700 0.0000 C 0 0 0 0 0 0 -3.0000 0.8300 0.0000 O 0 0 0 0 0 0 -4.7500 -1.1600 0.0000 C 0 0 0 0 0 0 -4.6000 -2.3700 0.0000 C 0 0 0 0 0 0 -1.3000 0.8200 0.0000 C 0 0 0 0 0 0 -0.4800 1.4100 0.0000 C 0 0 0 0 0 0 -0.7900 2.3700 0.0000 S 0 0 0 0 0 0 -1.7900 2.3700 0.0000 C 0 0 0 0 0 0 -2.1000 1.4000 0.0000 C 0 0 0 0 0 0 0.4400 -0.1600 0.0000 C 0 0 0 0 0 0 1.3200 -0.6700 0.0000 N 0 0 0 0 0 0 2.1800 -0.1600 0.0000 C 0 0 0 0 0 0 3.0400 -0.6500 0.0000 N 0 0 0 0 0 0 3.8900 -0.1400 0.0000 C 0 0 0 0 0 0 3.8900 0.8400 0.0000 C 0 0 0 0 0 0 4.7500 1.3500 0.0000 Br 0 0 0 0 0 0 3.0300 1.3400 0.0000 C 0 0 0 0 0 0 2.1700 0.8300 0.0000 C 0 0 0 0 0 0 0.4400 0.8400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 20 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 13 1 0 9 14 1 0 10 11 1 0 11 12 2 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 1 0 18 19 2 0 20 21 1 0 20 29 2 0 21 22 1 0 22 23 2 0 22 28 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 M END > (988) L329843 > (988) C22H22BrN3O2S > (988) 472.405700683594 > (988) > (988) 13 > (988) D > (988) 5 > (988) MyriaScreenII > (988) http://myriascreen.com/ > (988) C=1(C(C2=C(CC(C)(C)CC2=O)NC1C)c1cscc1)C(Nc1ncc(cc1)Br)=O > (988) N-(5-bromo(2-pyridyl))(2,7,7-trimethyl-5-oxo-4-(3-thienyl)(3-1,4,6,7,8-pentahy droquinolyl))carboxamide > (988) 5 > (988) 4 > (988) 2 > (988) -5.41803741455078 > (988) 5.27483081817627 > (988) 2 > (988) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 0.0300 -1.7700 0.0000 C 0 0 0 0 0 0 0.8700 -1.2700 0.0000 C 0 0 0 0 0 0 1.7500 -1.7700 0.0000 N 0 0 0 0 0 0 2.6000 -1.2600 0.0000 C 0 0 0 0 0 0 3.4700 -1.7500 0.0000 N 0 0 0 0 0 0 4.3100 -1.2400 0.0000 C 0 0 0 0 0 0 4.3100 -0.2600 0.0000 C 0 0 0 0 0 0 3.4500 0.2300 0.0000 C 0 0 0 0 0 0 2.6000 -0.2800 0.0000 C 0 0 0 0 0 0 0.8700 -0.2700 0.0000 O 0 0 0 0 0 0 0.0300 -2.7700 0.0000 C 0 0 0 0 0 0 -0.8500 -3.2700 0.0000 N 0 0 0 0 0 0 -1.7100 -2.7700 0.0000 C 0 0 0 0 0 0 -1.7100 -1.7700 0.0000 C 0 0 0 0 0 0 -0.8500 -1.2700 0.0000 C 0 0 0 0 0 0 -0.8600 -0.2600 0.0000 C 0 0 0 0 0 0 0.0100 0.2500 0.0000 C 0 0 0 0 0 0 0.0100 1.2600 0.0000 C 0 0 0 0 0 0 -0.8700 1.7700 0.0000 C 0 0 0 0 0 0 -0.8800 2.7600 0.0000 S 0 0 0 0 0 0 -0.0200 3.2700 0.0000 C 0 0 0 0 0 0 -1.7500 1.2400 0.0000 C 0 0 0 0 0 0 -1.7400 0.2300 0.0000 C 0 0 0 0 0 0 -2.5700 -1.2700 0.0000 C 0 0 0 0 0 0 -3.4400 -1.7700 0.0000 C 0 0 0 0 0 0 -3.4400 -2.7600 0.0000 C 0 0 0 0 0 0 -2.5800 -3.2700 0.0000 C 0 0 0 0 0 0 -4.3100 -2.2600 0.0000 C 0 0 0 0 0 0 -4.3100 -3.2500 0.0000 C 0 0 0 0 0 0 -2.5700 -0.2800 0.0000 O 0 0 0 0 0 0 0.9000 -3.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 15 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 11 12 1 0 11 31 1 0 12 13 1 0 13 14 2 0 13 27 1 0 14 15 1 0 14 24 1 0 15 16 1 0 16 17 2 0 16 23 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 1 0 22 23 2 0 24 25 1 0 24 30 2 0 25 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 M END > (989) L330116 > (989) C25H27N3O2S > (989) 433.574401855469 > (989) > (989) 13 > (989) E > (989) 5 > (989) MyriaScreenII > (989) http://myriascreen.com/ > (989) C1(C(Nc2ncccc2)=O)=C(NC=2CC(C)(C)CC(C2C1c1ccc(cc1)SC)=O)C > (989) N-(2-pyridyl)[2,7,7-trimethyl-4-(4-methylthiophenyl)-5-oxo(3-1,4,6,7,8-pentahy droquinolyl)]carboxamide > (989) 5 > (989) 4 > (989) 1 > (989) -5.67437601089478 > (989) 5.70830059051514 > (989) 2 > (989) 2 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 0 0 0 0 0 0999 V2000 0.4600 -0.2700 0.0000 C 0 0 0 0 0 0 -0.4200 0.2300 0.0000 C 0 0 0 0 0 0 -1.2800 -0.2700 0.0000 C 0 0 0 0 0 0 -1.2800 -1.2700 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7800 0.0000 N 0 0 0 0 0 0 0.4600 -1.2700 0.0000 C 0 0 0 0 0 0 1.3400 -1.7800 0.0000 C 0 0 0 0 0 0 -2.1600 -1.7800 0.0000 C 0 0 0 0 0 0 -3.0200 -1.2600 0.0000 C 0 0 0 0 0 0 -3.0200 -0.2600 0.0000 C 0 0 0 0 0 0 -2.1500 0.2300 0.0000 C 0 0 0 0 0 0 -2.1500 1.2300 0.0000 O 0 0 0 0 0 0 -3.8800 -1.7500 0.0000 C 0 0 0 0 0 0 -4.7500 -1.2400 0.0000 C 0 0 0 0 0 0 -5.6100 -1.7300 0.0000 C 0 0 0 0 0 0 -5.6200 -2.7300 0.0000 C 0 0 0 0 0 0 -4.7600 -3.2300 0.0000 C 0 0 0 0 0 0 -3.8900 -2.7400 0.0000 C 0 0 0 0 0 0 -0.4300 1.2300 0.0000 C 0 0 0 0 0 0 -1.3100 1.7100 0.0000 C 0 0 0 0 0 0 -1.3200 2.7200 0.0000 C 0 0 0 0 0 0 -2.1900 3.2000 0.0000 F 0 0 0 0 0 0 -0.4500 3.2300 0.0000 C 0 0 0 0 0 0 0.4200 2.7300 0.0000 C 0 0 0 0 0 0 0.4300 1.7300 0.0000 C 0 0 0 0 0 0 1.3000 0.2300 0.0000 C 0 0 0 0 0 0 2.1900 -0.2600 0.0000 N 0 0 0 0 0 0 3.0500 0.2400 0.0000 C 0 0 0 0 0 0 3.9100 -0.2500 0.0000 N 0 0 0 0 0 0 4.7600 0.2600 0.0000 C 0 0 0 0 0 0 4.7600 1.2400 0.0000 C 0 0 0 0 0 0 5.6200 1.7500 0.0000 Br 0 0 0 0 0 0 3.9000 1.7400 0.0000 C 0 0 0 0 0 0 3.0300 1.2300 0.0000 C 0 0 0 0 0 0 1.3000 1.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 26 1 0 2 3 1 0 2 19 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 19 25 2 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 26 27 1 0 26 35 2 0 27 28 1 0 28 29 2 0 28 34 1 0 29 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 M END > (990) L330469 > (990) C28H23BrFN3O2 > (990) 532.412048339844 > (990) > (990) 13 > (990) F > (990) 5 > (990) MyriaScreenII > (990) http://myriascreen.com/ > (990) C=1(C(C=2C(CC(CC2NC1C)c1ccccc1)=O)c1cc(F)ccc1)C(Nc1ncc(cc1)Br)=O > (990) N-(5-bromo(2-pyridyl))[4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl(3-1,4,6,7,8- pentahydroquinolyl)]carboxamide > (990) 5 > (990) 2 > (990) 2 > (990) -6.09803056716919 > (990) 6.51458168029785 > (990) 2 > (990) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 -0.8300 -2.1400 0.0000 C 0 0 0 0 0 0 -1.6800 -1.6600 0.0000 C 0 0 0 0 0 0 -2.5200 -2.1400 0.0000 C 0 0 0 0 0 0 -2.5200 -3.1200 0.0000 C 0 0 0 0 0 0 -1.6800 -3.6000 0.0000 N 0 0 0 0 0 0 -0.8300 -3.1200 0.0000 C 0 0 0 0 0 0 0.0300 -3.6000 0.0000 C 0 0 0 0 0 0 -3.3700 -3.6000 0.0000 C 0 0 0 0 0 0 -4.2100 -3.1100 0.0000 C 0 0 0 0 0 0 -4.2100 -2.1400 0.0000 C 0 0 0 0 0 0 -3.3700 -1.6600 0.0000 C 0 0 0 0 0 0 -3.3600 -0.6800 0.0000 O 0 0 0 0 0 0 -1.7000 0.1600 0.0000 C 0 0 0 0 0 0 -0.8600 0.6400 0.0000 C 0 0 0 0 0 0 -0.8700 1.6200 0.0000 C 0 0 0 0 0 0 -1.7100 2.1000 0.0000 C 0 0 0 0 0 0 -2.5600 1.6000 0.0000 C 0 0 0 0 0 0 -2.5500 0.6200 0.0000 C 0 0 0 0 0 0 -3.4300 2.0800 0.0000 O 0 0 0 0 0 0 -3.4400 3.0800 0.0000 C 0 0 0 0 0 0 -1.7200 3.1000 0.0000 O 0 0 0 0 0 0 -0.8600 3.6000 0.0000 C 0 0 0 0 0 0 0.0100 0.1500 0.0000 O 0 0 0 0 0 0 0.8700 0.6600 0.0000 C 0 0 0 0 0 0 -0.0100 -1.6500 0.0000 C 0 0 0 0 0 0 0.8600 -2.1400 0.0000 N 0 0 0 0 0 0 1.6900 -1.6500 0.0000 C 0 0 0 0 0 0 2.5200 -2.1200 0.0000 N 0 0 0 0 0 0 3.3600 -1.6200 0.0000 C 0 0 0 0 0 0 3.3500 -0.6700 0.0000 C 0 0 0 0 0 0 2.5100 -0.1900 0.0000 C 0 0 0 0 0 0 1.6700 -0.6800 0.0000 C 0 0 0 0 0 0 4.2100 -0.1700 0.0000 C 0 0 0 0 0 0 -0.0100 -0.6800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 25 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 13 14 2 0 13 18 1 0 14 15 1 0 14 23 1 0 15 16 2 0 16 17 1 0 16 21 1 0 17 18 2 0 17 19 1 0 19 20 1 0 21 22 1 0 23 24 1 0 25 26 1 0 25 34 2 0 26 27 1 0 27 28 2 0 27 32 1 0 28 29 1 0 29 30 2 0 30 31 1 0 30 33 1 0 31 32 2 0 M END > (991) L330574 > (991) C26H29N3O5 > (991) 463.533477783203 > (991) > (991) 13 > (991) G > (991) 5 > (991) MyriaScreenII > (991) http://myriascreen.com/ > (991) C=1(C(C=2C(=O)CCCC2NC1C)c1c(cc(c(c1)OC)OC)OC)C(Nc1ncc(cc1)C)=O > (991) N-(5-methyl(2-pyridyl))[2-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)(3-1,4,6,7,8- pentahydroquinolyl)]carboxamide > (991) 8 > (991) 4 > (991) 5 > (991) -5.22163152694702 > (991) 4.01936531066895 > (991) 5 > (991) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -0.3900 -0.9500 0.0000 C 0 0 0 0 0 0 -1.2600 -0.4500 0.0000 C 0 0 0 0 0 0 -2.1100 -0.9500 0.0000 C 0 0 0 0 0 0 -2.1100 -1.9300 0.0000 C 0 0 0 0 0 0 -1.2600 -2.4200 0.0000 N 0 0 0 0 0 0 -0.3900 -1.9300 0.0000 C 0 0 0 0 0 0 0.4700 -2.4200 0.0000 C 0 0 0 0 0 0 -2.9700 -2.4200 0.0000 C 0 0 0 0 0 0 -3.8100 -1.9200 0.0000 C 0 0 0 0 0 0 -3.8100 -0.9400 0.0000 C 0 0 0 0 0 0 -2.9600 -0.4500 0.0000 C 0 0 0 0 0 0 -2.9600 0.5300 0.0000 O 0 0 0 0 0 0 -4.6700 -1.4200 0.0000 C 0 0 0 0 0 0 -4.5100 -2.6100 0.0000 C 0 0 0 0 0 0 -1.2700 1.1000 0.0000 C 0 0 0 0 0 0 -2.0700 1.6700 0.0000 C 0 0 0 0 0 0 -1.7800 2.6000 0.0000 C 0 0 0 0 0 0 -0.7800 2.6100 0.0000 C 0 0 0 0 0 0 -0.4700 1.6800 0.0000 S 0 0 0 0 0 0 -3.0000 1.3500 0.0000 C 0 0 0 0 0 0 0.4300 -0.4500 0.0000 C 0 0 0 0 0 0 1.3100 -0.9400 0.0000 N 0 0 0 0 0 0 2.1500 -0.4400 0.0000 C 0 0 0 0 0 0 2.9900 -0.9200 0.0000 N 0 0 0 0 0 0 3.8300 -0.4200 0.0000 C 0 0 0 0 0 0 3.8200 0.5400 0.0000 C 0 0 0 0 0 0 2.9800 1.0200 0.0000 C 0 0 0 0 0 0 2.1300 0.5300 0.0000 C 0 0 0 0 0 0 4.6700 1.0400 0.0000 C 0 0 0 0 0 0 0.4300 0.5400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 21 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 13 1 0 9 14 1 0 10 11 1 0 11 12 2 0 15 16 2 0 15 19 1 0 16 17 1 0 16 20 1 0 17 18 2 0 18 19 1 0 21 22 1 0 21 30 2 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 29 1 0 27 28 2 0 M END > (992) L330906 > (992) C24H27N3O2S > (992) 421.563385009766 > (992) > (992) 13 > (992) H > (992) 5 > (992) MyriaScreenII > (992) http://myriascreen.com/ > (992) C=1(C(C=2C(CC(CC2NC1C)(C)C)=O)c1c(ccs1)C)C(Nc1ncc(cc1)C)=O > (992) N-(5-methyl(2-pyridyl))[2,7,7-trimethyl-4-(3-methyl(2-thienyl))-5-oxo(3-1,4,6, 7,8-pentahydroquinolyl)]carboxamide > (992) 5 > (992) 4 > (992) 2 > (992) -5.58144855499268 > (992) 5.64318799972534 > (992) 2 > (992) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 0.4700 -0.3000 0.0000 C 0 0 0 0 0 0 1.3100 0.2100 0.0000 C 0 0 0 0 0 0 2.1900 -0.3000 0.0000 N 0 0 0 0 0 0 3.0400 0.2100 0.0000 C 0 0 0 0 0 0 3.9000 -0.2800 0.0000 N 0 0 0 0 0 0 4.7400 0.2300 0.0000 C 0 0 0 0 0 0 4.7400 1.2100 0.0000 C 0 0 0 0 0 0 5.6000 1.7100 0.0000 Br 0 0 0 0 0 0 3.8800 1.6900 0.0000 C 0 0 0 0 0 0 3.0300 1.2000 0.0000 C 0 0 0 0 0 0 1.3100 1.2000 0.0000 O 0 0 0 0 0 0 0.4700 -1.3000 0.0000 C 0 0 0 0 0 0 -0.4100 -1.7900 0.0000 N 0 0 0 0 0 0 -1.2700 -1.3000 0.0000 C 0 0 0 0 0 0 -1.2700 -0.3000 0.0000 C 0 0 0 0 0 0 -0.4100 0.2000 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4600 1.7300 0.0000 N 0 0 0 0 0 0 0.4600 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 3.2500 0.0000 C 0 0 0 0 0 0 -1.3200 2.7300 0.0000 C 0 0 0 0 0 0 -1.3100 1.7100 0.0000 C 0 0 0 0 0 0 -2.1300 0.2000 0.0000 C 0 0 0 0 0 0 -3.0000 -0.3000 0.0000 C 0 0 0 0 0 0 -3.0000 -1.2800 0.0000 C 0 0 0 0 0 0 -2.1400 -1.7900 0.0000 C 0 0 0 0 0 0 -3.8600 -1.7700 0.0000 C 0 0 0 0 0 0 -4.7200 -1.2600 0.0000 C 0 0 0 0 0 0 -5.5900 -1.7500 0.0000 C 0 0 0 0 0 0 -5.6000 -2.7500 0.0000 C 0 0 0 0 0 0 -4.7300 -3.2500 0.0000 C 0 0 0 0 0 0 -3.8700 -2.7600 0.0000 C 0 0 0 0 0 0 -2.1300 1.2000 0.0000 O 0 0 0 0 0 0 1.3400 -1.7900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 16 1 0 2 3 1 0 2 11 2 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 12 13 1 0 12 34 1 0 13 14 1 0 14 15 2 0 14 26 1 0 15 16 1 0 15 23 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 1 0 23 33 2 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 2 0 27 32 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 M END > (993) L330957 > (993) C27H23BrN4O2 > (993) 515.409362792969 > (993) > (993) 13 > (993) A > (993) 6 > (993) MyriaScreenII > (993) http://myriascreen.com/ > (993) C1(C(Nc2ncc(cc2)Br)=O)=C(NC=2CC(c3ccccc3)CC(C2C1c1ncccc1)=O)C > (993) N-(5-bromo(2-pyridyl))(2-methyl-5-oxo-7-phenyl-4-(2-pyridyl)(3-1,4,6,7,8-penta hydroquinolyl))carboxamide > (993) 6 > (993) 3 > (993) 2 > (993) -5.52651023864746 > (993) 4.66740131378174 > (993) 2 > (993) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 0.8900 -0.2600 0.0000 C 0 0 0 0 0 0 0.8900 -1.2400 0.0000 C 0 0 0 0 0 0 0.0200 -1.7300 0.0000 N 0 0 0 0 0 0 -0.8400 -1.2400 0.0000 C 0 0 0 0 0 0 -0.8300 -0.2600 0.0000 C 0 0 0 0 0 0 0.0200 0.2400 0.0000 C 0 0 0 0 0 0 0.0100 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7400 0.0000 C 0 0 0 0 0 0 -0.8800 2.7500 0.0000 C 0 0 0 0 0 0 -0.0100 3.2600 0.0000 C 0 0 0 0 0 0 -0.0200 4.2700 0.0000 N 0 0 0 0 0 0 0.8500 4.7800 0.0000 O 0 0 0 0 0 0 -0.8900 4.7700 0.0000 O 0 0 0 0 0 0 0.8700 2.7700 0.0000 C 0 0 0 0 0 0 0.8800 1.7600 0.0000 C 0 0 0 0 0 0 -1.6900 0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 1.2300 0.0000 O 0 0 0 0 0 0 -2.5400 -0.2500 0.0000 C 0 0 0 0 0 0 -2.5400 -1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 -1.7300 0.0000 C 0 0 0 0 0 0 0.0200 -2.7400 0.0000 C 0 0 0 0 0 0 0.9000 -3.2500 0.0000 C 0 0 0 0 0 0 0.9000 -4.2700 0.0000 N 0 0 0 0 0 0 0.0100 -4.7800 0.0000 C 0 0 0 0 0 0 -0.8700 -4.2700 0.0000 C 0 0 0 0 0 0 -0.8700 -3.2500 0.0000 C 0 0 0 0 0 0 1.7500 -1.7300 0.0000 N 0 0 0 0 0 0 1.7200 0.2500 0.0000 C 0 0 0 0 0 0 2.5400 0.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 27 1 0 3 4 1 0 3 21 1 0 4 5 2 0 4 20 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 2 0 8 9 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 11 13 2 0 14 15 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 28 29 3 0 M CHG 2 11 1 12 -1 M END > (994) L331651 > (994) C21H17N5O3 > (994) 387.397888183594 > (994) > (994) 13 > (994) B > (994) 6 > (994) MyriaScreenII > (994) http://myriascreen.com/ > (994) C1(=C(N(C=2CCCC(C2C1c1ccc([N+]([O-])=O)cc1)=O)c1cnccc1)N)C#N > (994) 2-amino-4-(4-nitrophenyl)-5-oxo-1-(3-pyridyl)-1,4,6,7,8-pentahydroquinoline-3- carbonitrile > (994) 8 > (994) 4 > (994) 0 > (994) -4.25573825836182 > (994) 1.94860768318176 > (994) 3 > (994) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 1.3300 0.0100 0.0000 C 0 0 0 0 0 0 1.3300 -0.9800 0.0000 C 0 0 0 0 0 0 0.4500 -1.4600 0.0000 N 0 0 0 0 0 0 -0.4100 -0.9800 0.0000 C 0 0 0 0 0 0 -0.4000 0.0100 0.0000 C 0 0 0 0 0 0 0.4500 0.5100 0.0000 C 0 0 0 0 0 0 0.4400 1.5100 0.0000 C 0 0 0 0 0 0 1.3100 2.0200 0.0000 C 0 0 0 0 0 0 1.3000 3.0200 0.0000 C 0 0 0 0 0 0 0.4300 3.5200 0.0000 C 0 0 0 0 0 0 -0.4400 3.0100 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 0.4200 4.5200 0.0000 Cl 0 0 0 0 0 0 -1.2600 0.5100 0.0000 C 0 0 0 0 0 0 -2.1100 0.0100 0.0000 C 0 0 0 0 0 0 -2.1100 -0.9600 0.0000 C 0 0 0 0 0 0 -1.2600 -1.4600 0.0000 C 0 0 0 0 0 0 -2.8200 -1.6600 0.0000 C 0 0 0 0 0 0 -2.9800 -0.4600 0.0000 C 0 0 0 0 0 0 -1.2600 1.5000 0.0000 O 0 0 0 0 0 0 0.4500 -2.4800 0.0000 C 0 0 0 0 0 0 1.3400 -2.9900 0.0000 C 0 0 0 0 0 0 1.3400 -4.0200 0.0000 N 0 0 0 0 0 0 0.4500 -4.5200 0.0000 C 0 0 0 0 0 0 -0.4400 -4.0200 0.0000 C 0 0 0 0 0 0 -0.4400 -2.9900 0.0000 C 0 0 0 0 0 0 2.1800 -1.4600 0.0000 N 0 0 0 0 0 0 2.1500 0.5200 0.0000 C 0 0 0 0 0 0 2.9800 1.0200 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 27 1 0 3 4 1 0 3 21 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 1 0 14 20 2 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 28 29 3 0 M END > (995) L331783 > (995) C23H21ClN4O > (995) 404.898803710938 > (995) > (995) 13 > (995) C > (995) 6 > (995) MyriaScreenII > (995) http://myriascreen.com/ > (995) C1(=C(N(C=2CC(C)(C)CC(C2C1c1ccc(cc1)Cl)=O)c1cnccc1)N)C#N > (995) 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1-(3-pyridyl)-1,4,6,7,8-pentahyd roquinoline-3-carbonitrile > (995) 5 > (995) 4 > (995) 0 > (995) -4.94713926315308 > (995) 3.7413341999054 > (995) 1 > (995) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 0.3900 -1.3200 0.0000 N 0 0 0 0 0 0 1.2500 -0.8500 0.0000 C 0 0 0 0 0 0 1.2500 0.1200 0.0000 C 0 0 0 0 0 0 0.3900 0.6100 0.0000 C 0 0 0 0 0 0 -0.4400 0.1200 0.0000 C 0 0 0 0 0 0 -0.4500 -0.8500 0.0000 C 0 0 0 0 0 0 -1.2900 -1.3200 0.0000 C 0 0 0 0 0 0 -2.1100 -0.8300 0.0000 C 0 0 0 0 0 0 -2.1100 0.1200 0.0000 C 0 0 0 0 0 0 -1.2900 0.6100 0.0000 C 0 0 0 0 0 0 -1.2800 1.5800 0.0000 O 0 0 0 0 0 0 -2.9700 -0.3400 0.0000 C 0 0 0 0 0 0 -2.8200 -1.5200 0.0000 C 0 0 0 0 0 0 0.3900 1.6000 0.0000 C 0 0 0 0 0 0 1.2400 2.1000 0.0000 C 0 0 0 0 0 0 1.2300 3.0800 0.0000 C 0 0 0 0 0 0 0.3700 3.5700 0.0000 C 0 0 0 0 0 0 -0.4900 3.0600 0.0000 C 0 0 0 0 0 0 -0.4700 2.0800 0.0000 C 0 0 0 0 0 0 0.3600 4.5500 0.0000 O 0 0 0 0 0 0 1.2100 5.0400 0.0000 C 0 0 0 0 0 0 2.0600 4.5700 0.0000 C 0 0 0 0 0 0 2.0600 0.6200 0.0000 C 0 0 0 0 0 0 2.8700 1.1100 0.0000 N 0 0 0 0 0 0 2.0900 -1.3200 0.0000 N 0 0 0 0 0 0 0.3900 -3.0400 0.0000 C 0 0 0 0 0 0 -0.4700 -3.5500 0.0000 C 0 0 0 0 0 0 -1.3300 -3.0500 0.0000 N 0 0 0 0 0 0 -2.1800 -3.5500 0.0000 O 0 0 0 0 0 0 -1.3300 -2.4600 0.0000 O 0 0 0 0 0 0 -0.4700 -4.5500 0.0000 C 0 0 0 0 0 0 0.4000 -5.0400 0.0000 C 0 0 0 0 0 0 1.2700 -4.5500 0.0000 C 0 0 0 0 0 0 1.2700 -3.5500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 26 1 0 2 3 2 0 2 25 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 14 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 12 1 0 8 13 1 0 9 10 1 0 10 11 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 21 22 1 0 23 24 3 0 26 27 1 0 26 34 2 0 27 28 1 0 27 31 2 0 28 29 1 0 28 30 2 0 31 32 1 0 32 33 2 0 33 34 1 0 M CHG 2 28 1 29 -1 M END > (996) L331864 > (996) C26H26N4O4 > (996) 458.516998291016 > (996) > (996) 13 > (996) D > (996) 6 > (996) MyriaScreenII > (996) http://myriascreen.com/ > (996) N1(C(=C(C#N)C(C2=C1CC(CC2=O)(C)C)c1ccc(cc1)OCC)N)c1c([N+]([O-])=O)cccc1 > (996) 2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-1-(2-nitrophenyl)-5-oxo-1,4,6,7,8-pent ahydroquinoline-3-carbonitrile > (996) 8 > (996) 4 > (996) 1 > (996) -5.6711859703064 > (996) 5.42615938186646 > (996) 4 > (996) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 0.8700 1.0100 0.0000 C 0 0 0 0 0 0 0.8700 0.0200 0.0000 C 0 0 0 0 0 0 0.0000 -0.4600 0.0000 N 0 0 0 0 0 0 -0.8600 0.0200 0.0000 C 0 0 0 0 0 0 -0.8600 1.0100 0.0000 C 0 0 0 0 0 0 0.0000 1.5200 0.0000 C 0 0 0 0 0 0 -0.0100 2.5200 0.0000 C 0 0 0 0 0 0 0.8500 3.0200 0.0000 C 0 0 0 0 0 0 0.8500 4.0200 0.0000 C 0 0 0 0 0 0 1.7100 4.5200 0.0000 O 0 0 0 0 0 0 2.5700 4.0300 0.0000 C 0 0 0 0 0 0 -0.0300 4.5200 0.0000 C 0 0 0 0 0 0 -0.8900 4.0000 0.0000 C 0 0 0 0 0 0 -0.8800 3.0000 0.0000 C 0 0 0 0 0 0 -1.7200 1.5200 0.0000 C 0 0 0 0 0 0 -1.7200 2.5100 0.0000 O 0 0 0 0 0 0 -2.5700 1.0200 0.0000 C 0 0 0 0 0 0 -2.5700 0.0400 0.0000 C 0 0 0 0 0 0 -1.7200 -0.4600 0.0000 C 0 0 0 0 0 0 0.0000 -1.4700 0.0000 C 0 0 0 0 0 0 -0.9000 -2.0000 0.0000 C 0 0 0 0 0 0 -0.9000 -3.0200 0.0000 C 0 0 0 0 0 0 -0.0100 -3.5200 0.0000 C 0 0 0 0 0 0 0.8900 -3.0200 0.0000 C 0 0 0 0 0 0 0.8900 -2.0000 0.0000 C 0 0 0 0 0 0 -0.0100 -4.5200 0.0000 F 0 0 0 0 0 0 1.7400 -0.4600 0.0000 N 0 0 0 0 0 0 1.7000 1.5300 0.0000 C 0 0 0 0 0 0 2.5400 2.0200 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 27 1 0 3 4 1 0 3 20 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 14 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 11 1 0 12 13 1 0 13 14 2 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 28 29 3 0 M END > (997) L331902 > (997) C23H20FN3O2 > (997) 389.429229736328 > (997) > (997) 13 > (997) E > (997) 6 > (997) MyriaScreenII > (997) http://myriascreen.com/ > (997) C1(=C(N(C=2CCCC(C2C1c1cc(OC)ccc1)=O)c1ccc(cc1)F)N)C#N > (997) 2-amino-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-5-oxo-1,4,6,7,8-pentahydroquino line-3-carbonitrile > (997) 5 > (997) 4 > (997) 2 > (997) -4.93892621994019 > (997) 4.07014513015747 > (997) 2 > (997) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 1.3300 0.0000 0.0000 C 0 0 0 0 0 0 1.3300 -0.9800 0.0000 C 0 0 0 0 0 0 0.4500 -1.4600 0.0000 N 0 0 0 0 0 0 -0.4100 -0.9800 0.0000 C 0 0 0 0 0 0 -0.4000 0.0000 0.0000 C 0 0 0 0 0 0 0.4500 0.5100 0.0000 C 0 0 0 0 0 0 0.4500 1.5100 0.0000 C 0 0 0 0 0 0 1.3100 2.0200 0.0000 C 0 0 0 0 0 0 1.3000 3.0300 0.0000 C 0 0 0 0 0 0 0.4300 3.5200 0.0000 C 0 0 0 0 0 0 -0.4500 3.0100 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 0.4200 4.5200 0.0000 Cl 0 0 0 0 0 0 2.1800 1.5200 0.0000 Cl 0 0 0 0 0 0 -1.2600 0.5100 0.0000 C 0 0 0 0 0 0 -2.1100 0.0100 0.0000 C 0 0 0 0 0 0 -2.1100 -0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 -1.4600 0.0000 C 0 0 0 0 0 0 -2.9800 -0.4600 0.0000 C 0 0 0 0 0 0 -2.9800 -1.4600 0.0000 C 0 0 0 0 0 0 -1.2600 1.4900 0.0000 O 0 0 0 0 0 0 0.4500 -2.4800 0.0000 C 0 0 0 0 0 0 1.3400 -3.0000 0.0000 C 0 0 0 0 0 0 1.3400 -4.0200 0.0000 N 0 0 0 0 0 0 0.4500 -4.5200 0.0000 C 0 0 0 0 0 0 -0.4400 -4.0200 0.0000 C 0 0 0 0 0 0 -0.4400 -3.0000 0.0000 C 0 0 0 0 0 0 2.1800 -1.4600 0.0000 N 0 0 0 0 0 0 2.1500 0.5100 0.0000 C 0 0 0 0 0 0 2.9800 1.0100 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 29 1 0 2 3 1 0 2 28 1 0 3 4 1 0 3 22 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 22 23 1 0 22 27 2 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 29 30 3 0 M END > (998) L331945 > (998) C23H20Cl2N4O > (998) 439.343566894531 > (998) > (998) 13 > (998) F > (998) 6 > (998) MyriaScreenII > (998) http://myriascreen.com/ > (998) C1(=C(N(C=2CC(C)(C)CC(C2C1c1c(cc(cc1)Cl)Cl)=O)c1cnccc1)N)C#N > (998) 2-amino-4-(2,4-dichlorophenyl)-7,7-dimethyl-5-oxo-1-(3-pyridyl)-1,4,6,7,8-pent ahydroquinoline-3-carbonitrile > (998) 5 > (998) 4 > (998) 1 > (998) -5.17687845230103 > (998) 4.23645639419556 > (998) 1 > (998) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 0.8800 -0.2600 0.0000 C 0 0 0 0 0 0 0.8800 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7300 0.0000 N 0 0 0 0 0 0 -0.8500 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8500 -0.2600 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.7600 0.0000 C 0 0 0 0 0 0 0.8500 2.7700 0.0000 C 0 0 0 0 0 0 -0.0200 3.2700 0.0000 C 0 0 0 0 0 0 -0.9000 2.7500 0.0000 C 0 0 0 0 0 0 -0.8800 1.7500 0.0000 C 0 0 0 0 0 0 -0.0300 4.2700 0.0000 O 0 0 0 0 0 0 0.8300 4.7700 0.0000 C 0 0 0 0 0 0 1.7000 4.2800 0.0000 C 0 0 0 0 0 0 2.5600 4.7900 0.0000 C 0 0 0 0 0 0 -1.7100 0.2500 0.0000 C 0 0 0 0 0 0 -1.7100 1.2300 0.0000 O 0 0 0 0 0 0 -2.5600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.5600 -1.2300 0.0000 C 0 0 0 0 0 0 -1.7100 -1.7300 0.0000 C 0 0 0 0 0 0 0.0000 -2.7400 0.0000 C 0 0 0 0 0 0 0.8900 -3.2600 0.0000 C 0 0 0 0 0 0 1.7500 -2.7700 0.0000 Cl 0 0 0 0 0 0 0.8900 -4.2800 0.0000 C 0 0 0 0 0 0 0.0000 -4.7900 0.0000 C 0 0 0 0 0 0 -0.8900 -4.2800 0.0000 C 0 0 0 0 0 0 -0.8900 -3.2600 0.0000 C 0 0 0 0 0 0 1.7400 -1.7300 0.0000 N 0 0 0 0 0 0 1.7000 0.2500 0.0000 C 0 0 0 0 0 0 2.5400 0.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 30 1 0 2 3 1 0 2 29 1 0 3 4 1 0 3 22 1 0 4 5 2 0 4 21 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 22 23 1 0 22 28 2 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 30 31 3 0 M END > (999) L331961 > (999) C25H22ClN3O2 > (999) 431.92138671875 > (999) > (999) 13 > (999) G > (999) 6 > (999) MyriaScreenII > (999) http://myriascreen.com/ > (999) C1(=C(N(C=2CCCC(C2C1c1ccc(cc1)OCC=C)=O)c1c(Cl)cccc1)N)C#N > (999) 2-amino-1-(2-chlorophenyl)-5-oxo-4-(4-prop-2-enyloxyphenyl)-1,4,6,7,8-pentahyd roquinoline-3-carbonitrile > (999) 5 > (999) 4 > (999) 2 > (999) -5.61938428878784 > (999) 5.61521577835083 > (999) 2 > (999) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 0.8900 0.4800 0.0000 C 0 0 0 0 0 0 0.8900 -0.5100 0.0000 C 0 0 0 0 0 0 0.0100 -0.9900 0.0000 N 0 0 0 0 0 0 -0.8400 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8400 0.4800 0.0000 C 0 0 0 0 0 0 0.0100 0.9900 0.0000 C 0 0 0 0 0 0 0.0100 1.9900 0.0000 C 0 0 0 0 0 0 0.8800 2.5100 0.0000 C 0 0 0 0 0 0 0.8700 3.5100 0.0000 C 0 0 0 0 0 0 -0.0100 4.0100 0.0000 C 0 0 0 0 0 0 -0.8900 3.4900 0.0000 C 0 0 0 0 0 0 -0.8700 2.4900 0.0000 C 0 0 0 0 0 0 -0.0200 5.0100 0.0000 C 0 0 0 0 0 0 -1.7000 0.9900 0.0000 C 0 0 0 0 0 0 -1.7000 1.9800 0.0000 O 0 0 0 0 0 0 -2.5500 0.4900 0.0000 C 0 0 0 0 0 0 -2.5500 -0.4900 0.0000 C 0 0 0 0 0 0 -1.7000 -0.9900 0.0000 C 0 0 0 0 0 0 0.0100 -2.0100 0.0000 C 0 0 0 0 0 0 0.9000 -2.5200 0.0000 C 0 0 0 0 0 0 0.9000 -3.5500 0.0000 C 0 0 0 0 0 0 0.0100 -4.0500 0.0000 C 0 0 0 0 0 0 -0.8800 -3.5500 0.0000 C 0 0 0 0 0 0 -0.8800 -2.5200 0.0000 C 0 0 0 0 0 0 0.0000 -5.0100 0.0000 F 0 0 0 0 0 0 1.7500 -0.9900 0.0000 N 0 0 0 0 0 0 1.7100 0.9900 0.0000 C 0 0 0 0 0 0 2.5500 1.4900 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 2 26 1 0 3 4 1 0 3 19 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 22 25 1 0 23 24 1 0 27 28 3 0 M END > (1000) L332119 > (1000) C23H20FN3O > (1000) 373.429809570313 > (1000) > (1000) 13 > (1000) H > (1000) 6 > (1000) MyriaScreenII > (1000) http://myriascreen.com/ > (1000) C1(=C(N(c2ccc(F)cc2)C2=C(C1c1ccc(cc1)C)C(=O)CCC2)N)C#N > (1000) 2-amino-1-(4-fluorophenyl)-4-(4-methylphenyl)-5-oxo-1,4,6,7,8-pentahydroquinol ine-3-carbonitrile > (1000) 4 > (1000) 4 > (1000) 0 > (1000) -5.0542049407959 > (1000) 4.55997562408447 > (1000) 1 > (1000) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -3.4500 3.2200 0.0000 C 0 0 0 0 0 0 -2.5900 2.7400 0.0000 C 0 0 0 0 0 0 -2.5700 1.7500 0.0000 O 0 0 0 0 0 0 -1.7100 1.2600 0.0000 C 0 0 0 0 0 0 -0.8600 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.2600 0.0000 C 0 0 0 0 0 0 0.0000 0.2700 0.0000 C 0 0 0 0 0 0 -0.8600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.7100 0.2700 0.0000 C 0 0 0 0 0 0 0.8600 -0.2400 0.0000 N 0 0 0 0 0 0 1.7100 0.2500 0.0000 C 0 0 0 0 0 0 2.5900 -0.2400 0.0000 C 0 0 0 0 0 0 3.4500 0.2500 0.0000 O 0 0 0 0 0 0 2.5700 -1.2400 0.0000 O 0 0 0 0 0 0 0.8600 -1.2300 0.0000 S 0 0 0 0 0 0 -0.0200 -1.7300 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2300 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7300 0.0000 C 0 0 0 0 0 0 -1.7300 -2.7100 0.0000 C 0 0 0 0 0 0 -0.8700 -3.2200 0.0000 C 0 0 0 0 0 0 -0.0200 -2.7100 0.0000 C 0 0 0 0 0 0 -2.5900 -3.2000 0.0000 Br 0 0 0 0 0 0 1.1600 -2.2400 0.0000 O 0 0 0 0 0 0 1.9800 -1.2300 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 12 14 2 0 15 16 1 0 15 23 2 0 15 24 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (1001) ST023908 > (1001) C16H16BrNO5S > (1001) 414.276794433594 > (1001) > (1001) 13 > (1001) A > (1001) 7 > (1001) MyriaScreenII > (1001) http://myriascreen.com/ > (1001) CCOc1ccc(N(S(c2ccc(cc2)Br)(=O)=O)CC(=O)O)cc1 > (1001) 2-{[(4-bromophenyl)sulfonyl](4-ethoxyphenyl)amino}acetic acid > (1001) 6 > (1001) 4 > (1001) 4 > (1001) -4.36811780929565 > (1001) 3.09994983673096 > (1001) 5 > (1001) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.4400 -1.4900 0.0000 C 0 0 0 0 0 0 -0.4400 -2.4900 0.0000 C 0 0 0 0 0 0 -1.3000 -2.9800 0.0000 N 0 0 0 0 0 0 -2.1600 -2.4900 0.0000 C 0 0 0 0 0 0 -2.1600 -1.4900 0.0000 N 0 0 0 0 0 0 -1.3000 -0.9900 0.0000 C 0 0 0 0 0 0 -1.3000 0.0100 0.0000 C 0 0 0 0 0 0 -2.1600 0.5200 0.0000 C 0 0 0 0 0 0 -2.1600 1.5200 0.0000 C 0 0 0 0 0 0 -1.3000 2.0100 0.0000 C 0 0 0 0 0 0 -0.4400 1.5200 0.0000 C 0 0 0 0 0 0 -0.4400 0.5200 0.0000 C 0 0 0 0 0 0 -1.3000 3.0100 0.0000 Cl 0 0 0 0 0 0 -3.0200 -3.0100 0.0000 O 0 0 0 0 0 0 0.4400 -3.0000 0.0000 C 0 0 0 0 0 0 0.4600 -1.0000 0.0000 C 0 0 0 0 0 0 0.4700 0.0100 0.0000 O 0 0 0 0 0 0 1.3000 -1.5100 0.0000 O 0 0 0 0 0 0 2.1800 -1.0000 0.0000 C 0 0 0 0 0 0 3.0200 -1.5300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 M END > (1002) ST024088 > (1002) C14H15ClN2O3 > (1002) 294.737487792969 > (1002) > (1002) 13 > (1002) B > (1002) 7 > (1002) MyriaScreenII > (1002) http://myriascreen.com/ > (1002) C1(=C(NC(NC1c1ccc(cc1)Cl)=O)C)C(=O)OCC > (1002) ethyl 6-(4-chlorophenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate > (1002) 5 > (1002) 4 > (1002) 3 > (1002) -4.19706583023071 > (1002) 3.6980128288269 > (1002) 3 > (1002) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 N 0 0 0 0 0 0 -0.4300 0.0000 0.0000 N 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 O 0 0 0 0 0 0 -2.1600 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 S 0 0 0 0 0 0 -3.8900 0.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 N 0 0 0 0 0 0 3.0400 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 4.7600 -0.0100 0.0000 C 0 0 0 0 0 0 4.7600 1.0000 0.0000 C 0 0 0 0 0 0 3.8900 1.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.9900 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 17 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (1003) ST024116 > (1003) C11H15N3OS2 > (1003) 269.391723632813 > (1003) > (1003) 13 > (1003) C > (1003) 7 > (1003) MyriaScreenII > (1003) http://myriascreen.com/ > (1003) C(NNC(=O)CSCC)(Nc1ccccc1)=S > (1003) 2-ethylthio-N-{[(phenylamino)thioxomethyl]amino}acetamide > (1003) 4 > (1003) 4 > (1003) 4 > (1003) -3.13878297805786 > (1003) 0.691755354404449 > (1003) 1 > (1003) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.0100 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 N 0 0 0 0 0 0 2.1700 -0.5100 0.0000 C 0 0 0 0 0 0 3.0300 -0.0100 0.0000 C 0 0 0 0 0 0 3.0300 0.9900 0.0000 N 0 0 0 0 0 0 2.1600 1.4900 0.0000 C 0 0 0 0 0 0 1.2900 0.9900 0.0000 C 0 0 0 0 0 0 3.9000 1.4900 0.0000 C 0 0 0 0 0 0 0.4400 -1.5000 0.0000 O 0 0 0 0 0 0 -1.3000 -0.5100 0.0000 C 0 0 0 0 0 0 -2.1700 -0.0100 0.0000 C 0 0 0 0 0 0 -2.1700 0.9900 0.0000 C 0 0 0 0 0 0 -1.3100 1.4900 0.0000 C 0 0 0 0 0 0 -0.4400 1.0000 0.0000 C 0 0 0 0 0 0 0.4200 1.5000 0.0000 O 0 0 0 0 0 0 -3.0300 1.4900 0.0000 C 0 0 0 0 0 0 -3.9000 0.9800 0.0000 C 0 0 0 0 0 0 -3.9000 -0.0200 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 15 1 0 2 3 1 0 2 10 2 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 9 1 0 7 8 1 0 11 12 1 0 12 13 1 0 12 20 2 0 13 14 1 0 13 17 2 0 14 15 2 0 15 16 1 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (1004) ST024126 > (1004) C16H18N2O2 > (1004) 270.331207275391 > (1004) > (1004) 13 > (1004) D > (1004) 7 > (1004) MyriaScreenII > (1004) http://myriascreen.com/ > (1004) c1(C(N2CCN(CC2)C)=O)cc2ccccc2cc1O > (1004) 3-hydroxy(2-naphthyl) 4-methylpiperazinyl ketone > (1004) 4 > (1004) 4 > (1004) 2 > (1004) -3.90781879425049 > (1004) 2.16897702217102 > (1004) 2 > (1004) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8700 1.4900 0.0000 C 0 0 0 0 0 0 -0.8700 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.0100 0.0000 C 0 0 0 0 0 0 0.8700 0.4900 0.0000 C 0 0 0 0 0 0 0.8600 1.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.9900 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 N 0 0 0 0 0 0 1.7300 3.0000 0.0000 O 0 0 0 0 0 0 2.6000 1.5000 0.0000 O 0 0 0 0 0 0 1.7300 -0.0100 0.0000 N 0 0 0 0 0 0 1.7300 -1.0100 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.0100 0.0000 C 0 0 0 0 0 0 -2.6000 0.4900 0.0000 O 0 0 0 0 0 0 -1.7300 -1.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 2 0 17 19 1 0 M CHG 2 7 1 9 -1 M END > (1005) ST024140 > (1005) C13H16N2O4 > (1005) 264.281127929688 > (1005) > (1005) 13 > (1005) E > (1005) 7 > (1005) MyriaScreenII > (1005) http://myriascreen.com/ > (1005) c1cc(c(NC2CCCCC2)cc1C(=O)O)[N+](=O)[O-] > (1005) 3-(cyclohexylamino)-4-nitrobenzoic acid > (1005) 6 > (1005) 4 > (1005) 3 > (1005) -3.94971966743469 > (1005) 3.55667090415955 > (1005) 4 > (1005) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 2.6100 -2.0000 0.0000 N 0 0 0 0 0 0 1.7400 -1.5100 0.0000 C 0 0 0 0 0 0 1.7400 -0.5100 0.0000 C 0 0 0 0 0 0 0.8700 -0.0200 0.0000 C 0 0 0 0 0 0 0.8700 0.9800 0.0000 C 0 0 0 0 0 0 0.0000 1.4800 0.0000 C 0 0 0 0 0 0 0.0000 2.4800 0.0000 C 0 0 0 0 0 0 0.8600 2.9800 0.0000 N 0 0 0 0 0 0 -0.8700 0.9700 0.0000 C 0 0 0 0 0 0 -0.8700 -0.0400 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5400 0.0000 C 0 0 0 0 0 0 -2.6000 -0.0400 0.0000 C 0 0 0 0 0 0 -2.6000 0.9700 0.0000 C 0 0 0 0 0 0 -1.7300 1.4700 0.0000 C 0 0 0 0 0 0 -3.4700 -0.5400 0.0000 Cl 0 0 0 0 0 0 0.0100 -0.5200 0.0000 C 0 0 0 0 0 0 0.0100 -1.5100 0.0000 C 0 0 0 0 0 0 0.8800 -2.0100 0.0000 C 0 0 0 0 0 0 3.4600 -1.5000 0.0000 O 0 0 0 0 0 0 2.6200 -3.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 2 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 3 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 16 17 1 0 17 18 2 0 M CHG 2 1 1 19 -1 M END > (1006) ST024174 > (1006) C15H9ClN2O2 > (1006) 284.701446533203 > (1006) > (1006) 13 > (1006) F > (1006) 7 > (1006) MyriaScreenII > (1006) http://myriascreen.com/ > (1006) [N+](c1cc(/C=C(\C#N)c2ccc(cc2)Cl)ccc1)([O-])=O > (1006) (2E)-2-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enenitrile > (1006) 4 > (1006) 4 > (1006) 1 > (1006) -4.57163858413696 > (1006) 4.59017467498779 > (1006) 2 > (1006) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 1.7300 0.2600 0.0000 C 0 0 0 0 0 0 2.6000 -0.2400 0.0000 C 0 0 0 0 0 0 3.4600 0.2600 0.0000 C 0 0 0 0 0 0 4.3200 -0.2400 0.0000 O 0 0 0 0 0 0 4.3200 -1.2400 0.0000 C 0 0 0 0 0 0 3.4600 1.2600 0.0000 C 0 0 0 0 0 0 2.6000 1.7600 0.0000 C 0 0 0 0 0 0 1.7300 1.2600 0.0000 C 0 0 0 0 0 0 -0.0100 1.2500 0.0000 S 0 0 0 0 0 0 -0.8600 -0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 0.2400 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2700 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2600 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7600 0.0000 C 0 0 0 0 0 0 -4.3200 -1.2600 0.0000 C 0 0 0 0 0 0 -4.3200 -0.2700 0.0000 C 0 0 0 0 0 0 -3.4600 0.2300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 5 6 1 0 5 8 2 0 6 7 1 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (1007) ST024189 > (1007) C15H16N2OS > (1007) 272.370910644531 > (1007) > (1007) 13 > (1007) G > (1007) 7 > (1007) MyriaScreenII > (1007) http://myriascreen.com/ > (1007) C(Nc1cc(OC)ccc1)(=S)NCc1ccccc1 > (1007) [(3-methoxyphenyl)amino][benzylamino]methane-1-thione > (1007) 3 > (1007) 4 > (1007) 2 > (1007) -4.28173685073853 > (1007) 3.81261491775513 > (1007) 1 > (1007) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 2.5900 -1.9900 0.0000 N 0 0 0 0 0 0 1.7300 -1.4900 0.0000 C 0 0 0 0 0 0 0.8600 -1.9900 0.0000 C 0 0 0 0 0 0 0.0000 -1.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8600 0.0000 0.0000 O 0 0 0 0 0 0 -0.8600 1.0100 0.0000 C 0 0 0 0 0 0 -1.7300 1.5200 0.0000 C 0 0 0 0 0 0 -1.7300 2.5300 0.0000 N 0 0 0 0 0 0 -2.5900 3.0000 0.0000 C 0 0 0 0 0 0 -3.4500 2.5300 0.0000 C 0 0 0 0 0 0 -3.4500 1.5200 0.0000 C 0 0 0 0 0 0 -2.5900 1.0100 0.0000 C 0 0 0 0 0 0 0.0000 1.5200 0.0000 O 0 0 0 0 0 0 0.8600 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.4700 0.0000 C 0 0 0 0 0 0 2.5900 -3.0000 0.0000 O 0 0 0 0 0 0 3.4500 -1.4900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 2 0 2 3 1 0 2 16 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 1 0 7 14 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 1 0 M CHG 2 1 1 17 -1 M END > (1008) ST024222 > (1008) C12H8N2O4 > (1008) 244.206604003906 > (1008) > (1008) 13 > (1008) H > (1008) 7 > (1008) MyriaScreenII > (1008) http://myriascreen.com/ > (1008) [N+](c1ccc(OC(c2ncccc2)=O)cc1)([O-])=O > (1008) 4-nitrophenyl pyridine-2-carboxylate > (1008) 6 > (1008) 4 > (1008) 2 > (1008) -3.59568309783936 > (1008) 2.01894021034241 > (1008) 4 > (1008) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.4400 1.9800 0.0000 C 0 0 0 0 0 0 -0.4400 2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.9800 0.0000 O 0 0 0 0 0 0 -0.4400 3.5000 0.0000 C 0 0 0 0 0 0 0.4400 3.9700 0.0000 C 0 0 0 0 0 0 0.4400 4.9700 0.0000 C 0 0 0 0 0 0 -0.4400 5.4500 0.0000 C 0 0 0 0 0 0 -1.3000 4.9700 0.0000 C 0 0 0 0 0 0 -1.3000 3.9700 0.0000 C 0 0 0 0 0 0 0.4400 0.9800 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 0.4400 -0.9800 0.0000 C 0 0 0 0 0 0 0.4400 -1.9800 0.0000 C 0 0 0 0 0 0 -0.4400 -2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.9800 0.0000 O 0 0 0 0 0 0 -0.4400 -3.5000 0.0000 C 0 0 0 0 0 0 0.4400 -3.9700 0.0000 C 0 0 0 0 0 0 0.4400 -4.9700 0.0000 C 0 0 0 0 0 0 -0.4400 -5.4500 0.0000 C 0 0 0 0 0 0 -1.3000 -4.9700 0.0000 C 0 0 0 0 0 0 -1.3000 -3.9700 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 O 0 0 0 0 0 0 -0.4400 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4400 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 26 2 0 2 3 2 0 2 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 2 0 10 25 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 24 1 0 14 15 1 0 14 23 2 0 15 16 2 0 15 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 24 25 2 0 M END > (1009) ST024224 > (1009) C22H14O4 > (1009) 342.350769042969 > (1009) > (1009) 13 > (1009) A > (1009) 8 > (1009) MyriaScreenII > (1009) http://myriascreen.com/ > (1009) C(C(=O)c1ccccc1)(c1ccc(C(C(=O)c2ccccc2)=O)cc1)=O > (1009) 1-[4-(2-oxo-2-phenylacetyl)phenyl]-2-phenylethane-1,2-dione > (1009) 4 > (1009) 4 > (1009) 2 > (1009) -4.39653730392456 > (1009) 2.60899090766907 > (1009) 4 > (1009) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 1.6300 -0.5900 0.0000 C 0 0 0 0 0 0 1.8400 -1.5600 0.0000 N 0 0 0 0 0 0 2.8400 -1.6400 0.0000 C 0 0 0 0 0 0 3.2300 -0.7400 0.0000 C 0 0 0 0 0 0 2.4700 -0.0900 0.0000 N 0 0 0 0 0 0 4.2300 -0.6300 0.0000 C 0 0 0 0 0 0 4.8100 -1.4400 0.0000 C 0 0 0 0 0 0 4.4200 -2.3400 0.0000 C 0 0 0 0 0 0 3.4300 -2.4400 0.0000 C 0 0 0 0 0 0 5.8000 -1.3600 0.0000 O 0 0 0 0 0 0 6.2200 -0.4700 0.0000 C 0 0 0 0 0 0 0.7600 -0.0900 0.0000 S 0 0 0 0 0 0 -0.1100 -0.6100 0.0000 C 0 0 0 0 0 0 -1.0100 -0.0900 0.0000 C 0 0 0 0 0 0 -1.8800 -0.5900 0.0000 N 0 0 0 0 0 0 -2.7400 -0.0900 0.0000 C 0 0 0 0 0 0 -2.7400 0.9100 0.0000 C 0 0 0 0 0 0 -3.5900 1.4100 0.0000 C 0 0 0 0 0 0 -4.4500 0.9100 0.0000 C 0 0 0 0 0 0 -5.3500 1.4100 0.0000 N 0 0 0 0 0 0 -5.3500 2.4400 0.0000 O 0 0 0 0 0 0 -6.2200 0.9100 0.0000 O 0 0 0 0 0 0 -4.4500 -0.0900 0.0000 C 0 0 0 0 0 0 -3.5900 -0.5900 0.0000 C 0 0 0 0 0 0 -1.0100 0.9100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 12 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 25 2 0 15 16 1 0 16 17 2 0 16 24 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 23 1 0 20 21 1 0 20 22 2 0 23 24 2 0 M CHG 2 20 1 21 -1 M END > (1010) ST024252 > (1010) C16H14N4O4S > (1010) 358.377716064453 > (1010) > (1010) 13 > (1010) B > (1010) 8 > (1010) MyriaScreenII > (1010) http://myriascreen.com/ > (1010) c1(nc2ccc(cc2[nH]1)OC)SCC(Nc1ccc([N+]([O-])=O)cc1)=O > (1010) 2-(6-methoxybenzimidazol-2-ylthio)-N-(4-nitrophenyl)acetamide > (1010) 8 > (1010) 4 > (1010) 4 > (1010) -4.50809049606323 > (1010) 3.81356167793274 > (1010) 4 > (1010) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 2.4100 -2.0500 0.0000 N 0 0 0 0 0 0 3.3800 -2.1300 0.0000 C 0 0 0 0 0 0 3.7900 -1.2400 0.0000 N 0 0 0 0 0 0 3.0800 -0.5500 0.0000 N 0 0 0 0 0 0 2.1800 -1.0800 0.0000 C 0 0 0 0 0 0 1.3500 -0.5500 0.0000 S 0 0 0 0 0 0 0.4900 -1.0800 0.0000 C 0 0 0 0 0 0 -0.4000 -0.5500 0.0000 C 0 0 0 0 0 0 -1.2700 -1.0800 0.0000 N 0 0 0 0 0 0 -2.1200 -0.5500 0.0000 C 0 0 0 0 0 0 -2.1200 0.4400 0.0000 C 0 0 0 0 0 0 -2.9700 0.9200 0.0000 C 0 0 0 0 0 0 -2.9700 1.9400 0.0000 C 0 0 0 0 0 0 -1.9900 1.9400 0.0000 F 0 0 0 0 0 0 -3.9700 1.9400 0.0000 F 0 0 0 0 0 0 -2.9700 2.9400 0.0000 F 0 0 0 0 0 0 -3.8500 0.4400 0.0000 C 0 0 0 0 0 0 -3.8500 -0.5500 0.0000 C 0 0 0 0 0 0 -2.9700 -1.0800 0.0000 C 0 0 0 0 0 0 -0.4000 0.4400 0.0000 O 0 0 0 0 0 0 3.9700 -2.9400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 2 21 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 2 0 10 19 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 1 0 13 15 1 0 13 16 1 0 17 18 1 0 18 19 2 0 M END > (1011) ST024257 > (1011) C11H10F3N5OS > (1011) 317.294708251953 > (1011) > (1011) 13 > (1011) C > (1011) 8 > (1011) MyriaScreenII > (1011) http://myriascreen.com/ > (1011) n1c(n[nH]c1SCC(Nc1cc(C(F)(F)F)ccc1)=O)N > (1011) 2-(3-amino(1H-1,2,4-triazol-5-ylthio))-N-[3-(trifluoromethyl)phenyl]acetamide > (1011) 6 > (1011) 4 > (1011) 3 > (1011) -3.54500460624695 > (1011) 2.43128347396851 > (1011) 1 > (1011) 4 $$$$ 12131116032D http://www.chemnavigator.com 35 40 0 0 0 0 0 0 0 0999 V2000 -0.7600 -1.2500 0.0000 C 0 0 0 0 0 0 -0.7600 -0.2900 0.0000 C 0 0 0 0 0 0 0.1100 0.2300 0.0000 N 0 0 0 0 0 0 0.9700 -0.2600 0.0000 C 0 0 0 0 0 0 0.9700 -1.2800 0.0000 C 0 0 0 0 0 0 0.1100 -1.7800 0.0000 C 0 0 0 0 0 0 0.1100 -2.7700 0.0000 C 0 0 0 0 0 0 -0.7600 -3.2600 0.0000 C 0 0 0 0 0 0 -0.7600 -4.2500 0.0000 C 0 0 0 0 0 0 0.1100 -4.7500 0.0000 C 0 0 0 0 0 0 0.9700 -4.2500 0.0000 C 0 0 0 0 0 0 0.9700 -3.2600 0.0000 C 0 0 0 0 0 0 1.8400 -1.7800 0.0000 C 0 0 0 0 0 0 2.7100 -1.2500 0.0000 C 0 0 0 0 0 0 2.7100 -0.2900 0.0000 C 0 0 0 0 0 0 1.8400 0.2300 0.0000 C 0 0 0 0 0 0 3.7000 -0.4200 0.0000 C 0 0 0 0 0 0 2.9800 0.7000 0.0000 C 0 0 0 0 0 0 1.8400 -2.7700 0.0000 O 0 0 0 0 0 0 0.1100 1.2500 0.0000 C 0 0 0 0 0 0 0.9700 1.7500 0.0000 C 0 0 0 0 0 0 0.9700 2.7400 0.0000 C 0 0 0 0 0 0 0.1100 3.2300 0.0000 C 0 0 0 0 0 0 -0.7600 2.7400 0.0000 C 0 0 0 0 0 0 -0.7600 1.7500 0.0000 C 0 0 0 0 0 0 0.1100 4.2500 0.0000 O 0 0 0 0 0 0 -0.7600 4.7500 0.0000 C 0 0 0 0 0 0 -1.7200 0.0500 0.0000 C 0 0 0 0 0 0 -2.3000 -0.7600 0.0000 C 0 0 0 0 0 0 -1.7200 -1.5600 0.0000 C 0 0 0 0 0 0 -2.0300 -2.5500 0.0000 O 0 0 0 0 0 0 -3.2900 -0.6700 0.0000 C 0 0 0 0 0 0 -3.7000 0.2600 0.0000 C 0 0 0 0 0 0 -3.1100 1.0700 0.0000 C 0 0 0 0 0 0 -2.1200 0.9400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 30 1 0 2 3 1 0 2 28 1 0 3 4 1 0 3 20 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 1 0 13 19 2 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 23 26 1 0 24 25 1 0 26 27 1 0 28 29 2 0 28 35 1 0 29 30 1 0 29 32 1 0 30 31 2 0 32 33 2 0 33 34 1 0 34 35 2 0 M END > (1012) ST024312 > (1012) C31H27NO3 > (1012) 461.560333251953 > (1012) > (1012) 13 > (1012) D > (1012) 8 > (1012) MyriaScreenII > (1012) http://myriascreen.com/ > (1012) C12=C(N(c3ccc(cc3)OC)C3=C(C2c2ccccc2)C(CC(C)(C)C3)=O)c2ccccc2C1=O > (1012) 5-(4-methoxyphenyl)-3,3-dimethyl-11-phenyl-2,3,4,5,11-pentahydroindeno[3,2-b]q uinoline-1,10-dione > (1012) 4 > (1012) 3 > (1012) 0 > (1012) -6.45219278335571 > (1012) 7.12407541275024 > (1012) 3 > (1012) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.9400 -0.0900 0.0000 C 0 0 0 0 0 0 -1.5300 0.7200 0.0000 C 0 0 0 0 0 0 -2.4600 0.4100 0.0000 C 0 0 0 0 0 0 -2.4600 -0.5800 0.0000 C 0 0 0 0 0 0 -1.5300 -0.8900 0.0000 C 0 0 0 0 0 0 -1.2200 -1.8800 0.0000 O 0 0 0 0 0 0 -3.3300 -1.0800 0.0000 C 0 0 0 0 0 0 -4.1900 -0.5800 0.0000 C 0 0 0 0 0 0 -4.1900 0.4100 0.0000 C 0 0 0 0 0 0 -3.3300 0.9100 0.0000 C 0 0 0 0 0 0 -1.4100 1.0800 0.0000 O 0 0 0 0 0 0 -0.1500 -0.7000 0.0000 C 0 0 0 0 0 0 -0.0500 -1.7000 0.0000 O 0 0 0 0 0 0 0.8700 -2.1600 0.0000 C 0 0 0 0 0 0 0.9600 -3.1600 0.0000 N 0 0 0 0 0 0 0.1400 -3.7200 0.0000 C 0 0 0 0 0 0 -0.7700 -3.3100 0.0000 C 0 0 0 0 0 0 -1.5900 -3.8800 0.0000 C 0 0 0 0 0 0 -1.5100 -4.8600 0.0000 C 0 0 0 0 0 0 -0.5900 -5.2900 0.0000 C 0 0 0 0 0 0 0.2200 -4.7200 0.0000 C 0 0 0 0 0 0 1.7100 -1.6200 0.0000 O 0 0 0 0 0 0 -0.2000 0.6600 0.0000 C 0 0 0 0 0 0 0.7300 0.3800 0.0000 C 0 0 0 0 0 0 1.4400 1.0900 0.0000 C 0 0 0 0 0 0 1.1600 2.0500 0.0000 C 0 0 0 0 0 0 0.2300 2.3000 0.0000 C 0 0 0 0 0 0 -0.4800 1.6200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 1 23 1 0 2 3 1 0 2 11 2 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 23 24 1 0 23 28 2 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 M END > (1013) ST024361 > (1013) C23H17NO4 > (1013) 371.392333984375 > (1013) > (1013) 13 > (1013) E > (1013) 8 > (1013) MyriaScreenII > (1013) http://myriascreen.com/ > (1013) C1(C(c2ccccc2C1=O)=O)(COC(Nc1ccccc1)=O)c1ccccc1 > (1013) [(1,3-dioxo-2-phenyl(2-hydrocyclopenta[3,4-a]benzen-2-yl))methoxy]-N-benzamide > (1013) 5 > (1013) 4 > (1013) 3 > (1013) -4.93285274505615 > (1013) 4.09638404846191 > (1013) 4 > (1013) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.3600 -0.4000 0.0000 C 0 0 0 0 0 0 -0.9500 0.4000 0.0000 C 0 0 0 0 0 0 -1.8800 0.0900 0.0000 C 0 0 0 0 0 0 -1.8800 -0.9000 0.0000 C 0 0 0 0 0 0 -0.9500 -1.2100 0.0000 C 0 0 0 0 0 0 -0.6400 -2.2000 0.0000 O 0 0 0 0 0 0 -2.7400 -1.3900 0.0000 C 0 0 0 0 0 0 -3.6100 -0.9000 0.0000 C 0 0 0 0 0 0 -3.6100 0.0900 0.0000 C 0 0 0 0 0 0 -2.7400 0.5900 0.0000 C 0 0 0 0 0 0 -0.6100 1.3900 0.0000 O 0 0 0 0 0 0 0.6300 -0.4000 0.0000 C 0 0 0 0 0 0 1.1200 0.4500 0.0000 C 0 0 0 0 0 0 2.1300 0.4500 0.0000 C 0 0 0 0 0 0 2.6200 -0.4200 0.0000 N 0 0 0 0 0 0 2.1300 -1.2800 0.0000 O 0 0 0 0 0 0 3.6100 -0.4200 0.0000 O 0 0 0 0 0 0 2.6400 1.3100 0.0000 C 0 0 0 0 0 0 2.1400 2.2000 0.0000 C 0 0 0 0 0 0 1.1200 2.2000 0.0000 C 0 0 0 0 0 0 0.6300 1.3300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 2 3 2 3 1 0 2 11 2 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 1 0 13 21 2 0 14 15 1 0 14 18 2 0 15 16 1 0 15 17 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M CHG 2 15 1 16 -1 M END > (1014) ST024369 > (1014) C16H9NO4 > (1014) 279.251800537109 > (1014) > (1014) 13 > (1014) F > (1014) 8 > (1014) MyriaScreenII > (1014) http://myriascreen.com/ > (1014) C1(/C(c2ccccc2C1=O)=O)=C/c1c([N+]([O-])=O)cccc1 > (1014) 2-[(2-nitrophenyl)methylene]cyclopenta[1,2-a]benzene-1,3-dione > (1014) 5 > (1014) 4 > (1014) 1 > (1014) -3.98153209686279 > (1014) 2.57516551017761 > (1014) 4 > (1014) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.4100 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4100 -2.0000 0.0000 C 0 0 0 0 0 0 -1.2800 -2.5100 0.0000 N 0 0 0 0 0 0 -2.1500 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1500 -1.0000 0.0000 C 0 0 0 0 0 0 -1.2800 -0.5000 0.0000 C 0 0 0 0 0 0 -1.2800 0.5000 0.0000 C 0 0 0 0 0 0 -0.4100 1.0000 0.0000 C 0 0 0 0 0 0 0.4100 1.5200 0.0000 F 0 0 0 0 0 0 -0.4100 2.0000 0.0000 C 0 0 0 0 0 0 -1.2800 2.5100 0.0000 C 0 0 0 0 0 0 -2.1500 2.0000 0.0000 C 0 0 0 0 0 0 -2.1500 1.0000 0.0000 C 0 0 0 0 0 0 -3.0100 0.5300 0.0000 Cl 0 0 0 0 0 0 -3.0300 -2.5100 0.0000 O 0 0 0 0 0 0 0.4400 -2.5100 0.0000 C 0 0 0 0 0 0 0.4400 -0.5000 0.0000 C 0 0 0 0 0 0 0.4400 0.5000 0.0000 O 0 0 0 0 0 0 1.3100 -1.0000 0.0000 O 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 13 2 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 M END > (1015) ST024474 > (1015) C15H15ClFNO3 > (1015) 311.740142822266 > (1015) > (1015) 13 > (1015) G > (1015) 8 > (1015) MyriaScreenII > (1015) http://myriascreen.com/ > (1015) C1(=C(NC(CC1c1c(F)cccc1Cl)=O)C)C(=O)OCC > (1015) ethyl 4-(6-chloro-2-fluorophenyl)-2-methyl-6-oxo-1,4,5-trihydropyridine-3-carb oxylate > (1015) 4 > (1015) 4 > (1015) 4 > (1015) -4.36749935150146 > (1015) 3.87786459922791 > (1015) 3 > (1015) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -0.8600 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8600 -1.2800 0.0000 C 0 0 0 0 0 0 -1.7200 -1.7500 0.0000 N 0 0 0 0 0 0 -2.5800 -1.2800 0.0000 C 0 0 0 0 0 0 -2.5800 -0.2600 0.0000 C 0 0 0 0 0 0 -1.7200 0.2600 0.0000 C 0 0 0 0 0 0 -1.7200 1.2500 0.0000 C 0 0 0 0 0 0 -0.8600 1.7500 0.0000 C 0 0 0 0 0 0 0.0100 2.2000 0.0000 F 0 0 0 0 0 0 -0.8600 2.7500 0.0000 C 0 0 0 0 0 0 -1.7200 3.2600 0.0000 C 0 0 0 0 0 0 -2.5800 2.7500 0.0000 C 0 0 0 0 0 0 -2.5800 1.7500 0.0000 C 0 0 0 0 0 0 -3.4400 1.2500 0.0000 Cl 0 0 0 0 0 0 -3.4700 -1.7800 0.0000 O 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 0.2600 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 O 0 0 0 0 0 0 0.8900 -0.2600 0.0000 O 0 0 0 0 0 0 1.7500 0.2600 0.0000 C 0 0 0 0 0 0 2.6100 -0.2600 0.0000 C 0 0 0 0 0 0 2.6100 -1.2800 0.0000 C 0 0 0 0 0 0 1.7500 -1.7500 0.0000 C 0 0 0 0 0 0 1.7500 -2.7800 0.0000 C 0 0 0 0 0 0 2.6100 -3.2600 0.0000 C 0 0 0 0 0 0 3.4700 -2.7800 0.0000 C 0 0 0 0 0 0 3.4700 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 13 2 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 27 2 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 M END > (1016) ST024509 > (1016) C21H19ClFNO3 > (1016) 387.837890625 > (1016) > (1016) 13 > (1016) H > (1016) 8 > (1016) MyriaScreenII > (1016) http://myriascreen.com/ > (1016) C1(=C(NC(CC1c1c(F)cccc1Cl)=O)C)C(=O)OCCc1ccccc1 > (1016) 2-phenylethyl 4-(6-chloro-2-fluorophenyl)-2-methyl-6-oxo-1,4,5-trihydropyridin e-3-carboxylate > (1016) 4 > (1016) 4 > (1016) 5 > (1016) -5.35601139068604 > (1016) 5.7582483291626 > (1016) 3 > (1016) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.7600 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 O 0 0 0 0 0 0 -0.8600 1.2500 0.0000 O 0 0 0 0 0 0 -0.8600 -0.7700 0.0000 C 0 0 0 0 0 0 -0.8600 -1.7800 0.0000 C 0 0 0 0 0 0 0.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7800 0.0000 C 0 0 0 0 0 0 0.8700 -0.7700 0.0000 C 0 0 0 0 0 0 1.7200 -0.2400 0.0000 C 0 0 0 0 0 0 1.7200 0.7600 0.0000 C 0 0 0 0 0 0 2.5900 1.2500 0.0000 C 0 0 0 0 0 0 2.5900 2.2500 0.0000 C 0 0 0 0 0 0 -1.7200 -2.2500 0.0000 C 0 0 0 0 0 0 -2.5900 -1.7800 0.0000 C 0 0 0 0 0 0 -2.5900 -0.7700 0.0000 C 0 0 0 0 0 0 -1.7200 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 2 4 2 0 5 6 1 0 5 17 1 0 6 7 2 0 6 14 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (1017) ST024593 > (1017) C15H16O2 > (1017) 228.290832519531 > (1017) > (1017) 13 > (1017) A > (1017) 9 > (1017) MyriaScreenII > (1017) http://myriascreen.com/ > (1017) c1(C(=O)O)c2c(cccc2)ccc1CCCC > (1017) 2-butylnaphthalenecarboxylic acid > (1017) 2 > (1017) 4 > (1017) 5 > (1017) -4.57193470001221 > (1017) 5.31876659393311 > (1017) 2 > (1017) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 0.3000 -0.9600 0.0000 C 0 0 0 0 0 0 1.3000 -0.9600 0.0000 C 0 0 0 0 0 0 1.8000 -0.0900 0.0000 N 0 0 0 0 0 0 2.8100 -0.0900 0.0000 C 0 0 0 0 0 0 3.3100 0.7800 0.0000 C 0 0 0 0 0 0 4.3000 0.8800 0.0000 O 0 0 0 0 0 0 4.4900 1.8600 0.0000 C 0 0 0 0 0 0 3.6400 2.3600 0.0000 C 0 0 0 0 0 0 2.9000 1.6900 0.0000 C 0 0 0 0 0 0 1.8000 -1.8300 0.0000 O 0 0 0 0 0 0 -0.2100 -0.0900 0.0000 C 0 0 0 0 0 0 -1.2100 -0.0900 0.0000 C 0 0 0 0 0 0 -1.7000 -1.0100 0.0000 C 0 0 0 0 0 0 -2.6400 -1.0000 0.0000 C 0 0 0 0 0 0 -3.1000 -0.0800 0.0000 C 0 0 0 0 0 0 -4.0500 -0.0700 0.0000 O 0 0 0 0 0 0 -4.4900 0.8800 0.0000 C 0 0 0 0 0 0 -4.0300 1.7600 0.0000 C 0 0 0 0 0 0 -3.0800 1.7500 0.0000 O 0 0 0 0 0 0 -4.4800 2.6900 0.0000 O 0 0 0 0 0 0 -2.6300 0.8400 0.0000 C 0 0 0 0 0 0 -1.7000 0.8400 0.0000 C 0 0 0 0 0 0 -3.1000 -1.9200 0.0000 O 0 0 0 0 0 0 -4.0600 -1.9000 0.0000 C 0 0 0 0 0 0 -0.2100 -1.8300 0.0000 C 0 0 0 0 0 0 -0.7100 -2.6900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 25 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 1 0 8 9 1 0 11 12 1 0 12 13 2 0 12 22 1 0 13 14 1 0 14 15 2 0 14 23 1 0 15 16 1 0 15 21 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 21 22 2 0 23 24 1 0 25 26 3 0 M END > (1018) ST024632 > (1018) C18H20N2O6 > (1018) 360.366668701172 > (1018) > (1018) 13 > (1018) B > (1018) 9 > (1018) MyriaScreenII > (1018) http://myriascreen.com/ > (1018) C(/C(NCC1OCCC1)=O)(=C\c1cc(OC)c(cc1)OCC(=O)O)C#N > (1018) 2-(4-{(1E)-2-cyano-2-[N-(oxolan-2-ylmethyl)carbamoyl]vinyl}-2-methoxyphenoxy)a cetic acid > (1018) 8 > (1018) 4 > (1018) 9 > (1018) -3.81260180473328 > (1018) 1.66399824619293 > (1018) 6 > (1018) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -0.8800 -0.7500 0.0000 S 0 0 0 0 0 0 -0.8600 0.2700 0.0000 N 0 0 0 0 0 0 -1.7300 0.7700 0.0000 C 0 0 0 0 0 0 -2.6000 0.2800 0.0000 C 0 0 0 0 0 0 -3.4600 0.7700 0.0000 C 0 0 0 0 0 0 -3.4500 1.7700 0.0000 C 0 0 0 0 0 0 -2.6000 2.2700 0.0000 C 0 0 0 0 0 0 -1.7300 1.7700 0.0000 C 0 0 0 0 0 0 -4.3200 2.2700 0.0000 C 0 0 0 0 0 0 -4.3200 0.2700 0.0000 C 0 0 0 0 0 0 0.0000 0.7600 0.0000 C 0 0 0 0 0 0 0.8600 0.2600 0.0000 C 0 0 0 0 0 0 0.8600 -0.7400 0.0000 C 0 0 0 0 0 0 1.7200 -1.2300 0.0000 C 0 0 0 0 0 0 2.5900 -0.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2600 0.0000 C 0 0 0 0 0 0 3.4500 -2.2700 0.0000 O 0 0 0 0 0 0 4.3200 -0.7600 0.0000 O 0 0 0 0 0 0 2.5900 0.2600 0.0000 C 0 0 0 0 0 0 1.7200 0.7600 0.0000 C 0 0 0 0 0 0 0.1200 -0.7500 0.0000 O 0 0 0 0 0 0 -0.3800 -1.6100 0.0000 O 0 0 0 0 0 0 -1.7400 -1.2300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 21 2 0 1 22 2 0 1 23 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 6 9 1 0 7 8 2 0 11 12 1 0 12 13 2 0 12 20 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 19 1 0 16 17 2 0 16 18 1 0 19 20 2 0 M END > (1019) ST024677 > (1019) C17H19NO4S > (1019) 333.408203125 > (1019) > (1019) 13 > (1019) C > (1019) 9 > (1019) MyriaScreenII > (1019) http://myriascreen.com/ > (1019) S(N(c1cc(C)c(cc1)C)Cc1ccc(C(=O)O)cc1)(=O)(=O)C > (1019) 4-{[(3,4-dimethylphenyl)(methylsulfonyl)amino]methyl}benzoic acid > (1019) 5 > (1019) 4 > (1019) 2 > (1019) -4.60524940490723 > (1019) 4.00828838348389 > (1019) 4 > (1019) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -3.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -4.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -4.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -4.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -3.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 N 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 2.1600 0.5000 0.0000 C 0 0 0 0 0 0 2.1600 1.5000 0.0000 C 0 0 0 0 0 0 3.0300 2.0000 0.0000 O 0 0 0 0 0 0 3.0300 3.0000 0.0000 C 0 0 0 0 0 0 3.9000 3.5000 0.0000 C 0 0 0 0 0 0 3.9000 4.5000 0.0000 O 0 0 0 0 0 0 4.7600 3.0000 0.0000 O 0 0 0 0 0 0 -4.7600 0.5000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 27 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 14 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 20 1 0 18 19 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 2 0 M END > (1020) ST024755 > (1020) C21H25ClN2O3 > (1020) 388.893890380859 > (1020) 2HCl > (1020) 13 > (1020) D > (1020) 9 > (1020) MyriaScreenII > (1020) http://myriascreen.com/ > (1020) c1cc(ccc1C(N1CCN(CC1)CCOCC(O)=O)c1ccccc1)Cl > (1020) 2-(2-{4-[(4-chlorophenyl)phenylmethyl]piperazinyl}ethoxy)acetic acid > (1020) 5 > (1020) 4 > (1020) 5 > (1020) -4.62097835540771 > (1020) 3.1536238193512 > (1020) 3 > (1020) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 1.4300 -1.8000 0.0000 C 0 0 0 0 0 0 0.9200 -0.9400 0.0000 C 0 0 0 0 0 0 1.4300 -0.1000 0.0000 O 0 0 0 0 0 0 -0.0600 -0.9400 0.0000 N 0 0 0 0 0 0 -0.5700 -0.0800 0.0000 C 0 0 0 0 0 0 -1.5800 -0.0800 0.0000 C 0 0 0 0 0 0 -2.0700 0.7800 0.0000 C 0 0 0 0 0 0 -1.5800 1.6500 0.0000 C 0 0 0 0 0 0 -0.5700 1.6500 0.0000 C 0 0 0 0 0 0 -0.0900 0.7800 0.0000 C 0 0 0 0 0 0 0.9200 0.7800 0.0000 Cl 0 0 0 0 0 0 -2.0900 2.5400 0.0000 N 0 0 0 0 0 0 -1.5800 3.4000 0.0000 O 0 0 0 0 0 0 -3.0800 2.5400 0.0000 O 0 0 0 0 0 0 2.4100 -1.9000 0.0000 C 0 0 0 0 0 0 3.0800 -1.1400 0.0000 C 0 0 0 0 0 0 2.6300 -2.9000 0.0000 O 0 0 0 0 0 0 1.7900 -3.4000 0.0000 C 0 0 0 0 0 0 1.0400 -2.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 19 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 12 1 0 9 10 2 0 10 11 1 0 12 13 1 0 12 14 2 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 M CHG 2 12 1 13 -1 M END > (1021) ST024807 > (1021) C12H9ClN2O4 > (1021) 280.667236328125 > (1021) > (1021) 13 > (1021) E > (1021) 9 > (1021) MyriaScreenII > (1021) http://myriascreen.com/ > (1021) c1(C(Nc2c(cc([N+]([O-])=O)cc2)Cl)=O)c(occ1)C > (1021) N-(2-chloro-4-nitrophenyl)(2-methyl(3-furyl))carboxamide > (1021) 6 > (1021) 4 > (1021) 1 > (1021) -3.81630206108093 > (1021) 2.78638029098511 > (1021) 4 > (1021) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.4700 0.5500 0.0000 C 0 0 0 0 0 0 -2.5100 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4400 -0.9800 0.0000 C 0 0 0 0 0 0 -3.4800 -2.0400 0.0000 N 0 0 0 0 0 0 -2.5900 -2.5900 0.0000 C 0 0 0 0 0 0 -1.6600 -2.1000 0.0000 C 0 0 0 0 0 0 -1.6200 -1.0400 0.0000 C 0 0 0 0 0 0 -3.3600 1.1100 0.0000 O 0 0 0 0 0 0 -1.5400 1.0400 0.0000 N 0 0 0 0 0 0 -0.6300 0.4800 0.0000 C 0 0 0 0 0 0 0.2800 0.9500 0.0000 C 0 0 0 0 0 0 0.2900 2.0200 0.0000 N 0 0 0 0 0 0 1.1100 2.4800 0.0000 C 0 0 0 0 0 0 1.9300 2.0200 0.0000 C 0 0 0 0 0 0 1.9300 1.1300 0.0000 C 0 0 0 0 0 0 2.7000 0.6800 0.0000 C 0 0 0 0 0 0 3.4800 1.1200 0.0000 C 0 0 0 0 0 0 3.4800 2.0200 0.0000 C 0 0 0 0 0 0 2.7000 2.4800 0.0000 N 0 0 0 0 0 0 -0.6000 2.5900 0.0000 C 0 0 0 0 0 0 -1.4900 2.0900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 9 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 9 10 1 0 9 21 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 1 0 M END > (1022) ST024814 > (1022) C16H18N4O > (1022) 282.345275878906 > (1022) > (1022) 13 > (1022) F > (1022) 9 > (1022) MyriaScreenII > (1022) http://myriascreen.com/ > (1022) C(N1CCN(CC1)Cc1ncccc1)(c1cnccc1)=O > (1022) 3-pyridyl 4-(2-pyridylmethyl)piperazinyl ketone > (1022) 5 > (1022) 4 > (1022) 2 > (1022) -3.45014190673828 > (1022) 0.121644824743271 > (1022) 1 > (1022) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -1.1400 1.9200 0.0000 C 0 0 0 0 0 0 -0.1400 1.9200 0.0000 N 0 0 0 0 0 0 0.3700 2.7800 0.0000 C 0 0 0 0 0 0 1.3800 2.7800 0.0000 C 0 0 0 0 0 0 1.8900 1.9200 0.0000 C 0 0 0 0 0 0 2.8900 1.9200 0.0000 C 0 0 0 0 0 0 3.4000 2.7800 0.0000 C 0 0 0 0 0 0 2.8900 3.6500 0.0000 C 0 0 0 0 0 0 1.8900 3.6500 0.0000 C 0 0 0 0 0 0 4.4000 2.7800 0.0000 Br 0 0 0 0 0 0 0.1900 3.0900 0.0000 O 0 0 0 0 0 0 -1.7200 2.7200 0.0000 N 0 0 0 0 0 0 -2.6700 2.4100 0.0000 C 0 0 0 0 0 0 -2.6700 1.4100 0.0000 C 0 0 0 0 0 0 -3.5300 0.9000 0.0000 C 0 0 0 0 0 0 -4.4000 1.4100 0.0000 C 0 0 0 0 0 0 -4.4000 2.4100 0.0000 C 0 0 0 0 0 0 -3.5300 2.9100 0.0000 C 0 0 0 0 0 0 -1.7200 1.1100 0.0000 N 0 0 0 0 0 0 -1.4100 0.1500 0.0000 C 0 0 0 0 0 0 -0.4400 -0.0500 0.0000 C 0 0 0 0 0 0 -0.1200 -1.0000 0.0000 N 0 0 0 0 0 0 0.8500 -1.2100 0.0000 C 0 0 0 0 0 0 1.1700 -2.1600 0.0000 C 0 0 0 0 0 0 0.5100 -2.9100 0.0000 O 0 0 0 0 0 0 -0.4600 -2.6800 0.0000 C 0 0 0 0 0 0 -0.7800 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 19 1 0 2 3 1 0 3 4 1 0 3 11 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 19 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 27 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (1023) ST024855 > (1023) C20H21BrN4O2 > (1023) 429.316497802734 > (1023) > (1023) 13 > (1023) G > (1023) 9 > (1023) MyriaScreenII > (1023) http://myriascreen.com/ > (1023) c1(n(c2ccccc2n1)CCN1CCOCC1)NC(c1ccc(cc1)Br)=O > (1023) (4-bromophenyl)-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]carboxamide > (1023) 6 > (1023) 4 > (1023) 2 > (1023) -4.78378105163574 > (1023) 3.28437781333923 > (1023) 2 > (1023) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1500 0.2300 0.0000 C 0 0 0 0 0 0 -3.0200 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.2300 0.0000 C 0 0 0 0 0 0 -3.9000 1.2400 0.0000 C 0 0 0 0 0 0 -3.0200 1.7300 0.0000 C 0 0 0 0 0 0 -2.1500 1.2400 0.0000 C 0 0 0 0 0 0 -1.2800 1.7500 0.0000 O 0 0 0 0 0 0 -4.7500 1.7300 0.0000 C 0 0 0 0 0 0 -5.6200 1.2400 0.0000 C 0 0 0 0 0 0 -5.6200 0.2300 0.0000 C 0 0 0 0 0 0 -4.7500 -0.2500 0.0000 C 0 0 0 0 0 0 -1.2800 -0.2700 0.0000 C 0 0 0 0 0 0 -0.4100 0.2300 0.0000 N 0 0 0 0 0 0 0.4500 -0.2700 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 3.0200 0.2500 0.0000 N 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 4.7600 0.2800 0.0000 C 0 0 0 0 0 0 5.6200 -0.2300 0.0000 C 0 0 0 0 0 0 5.6200 -1.2400 0.0000 C 0 0 0 0 0 0 4.7600 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2400 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 12 1 0 2 3 2 0 3 4 1 0 3 11 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 12 24 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (1024) ST024859 > (1024) C20H26N2O2 > (1024) 326.438720703125 > (1024) > (1024) 13 > (1024) H > (1024) 9 > (1024) MyriaScreenII > (1024) http://myriascreen.com/ > (1024) c1(cc2ccccc2cc1O)C(=O)NCCCNC1CCCCC1 > (1024) N-[3-(cyclohexylamino)propyl](3-hydroxy(2-naphthyl))carboxamide > (1024) 4 > (1024) 4 > (1024) 7 > (1024) -4.76364374160767 > (1024) 4.58088731765747 > (1024) 2 > (1024) 3 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 1.3700 -0.8400 0.0000 C 0 0 0 0 0 0 1.9300 -1.6700 0.0000 C 0 0 0 0 0 0 2.8900 -1.3500 0.0000 C 0 0 0 0 0 0 2.8900 -0.3400 0.0000 C 0 0 0 0 0 0 3.7700 0.1700 0.0000 C 0 0 0 0 0 0 4.6500 -0.3400 0.0000 C 0 0 0 0 0 0 4.6500 -1.3500 0.0000 C 0 0 0 0 0 0 3.7700 -1.8600 0.0000 C 0 0 0 0 0 0 1.9300 -0.0400 0.0000 S 0 0 0 0 0 0 1.6100 -2.6300 0.0000 Cl 0 0 0 0 0 0 0.3600 -0.8400 0.0000 C 0 0 0 0 0 0 -0.1500 -1.7200 0.0000 O 0 0 0 0 0 0 -0.1500 0.0300 0.0000 N 0 0 0 0 0 0 -1.1500 0.0300 0.0000 C 0 0 0 0 0 0 -1.6500 0.8900 0.0000 C 0 0 0 0 0 0 -1.1700 1.7500 0.0000 C 0 0 0 0 0 0 -0.2000 1.7000 0.0000 O 0 0 0 0 0 0 0.3800 2.4800 0.0000 C 0 0 0 0 0 0 -1.6800 2.6300 0.0000 O 0 0 0 0 0 0 -2.6400 0.8700 0.0000 C 0 0 0 0 0 0 -3.1500 0.0200 0.0000 C 0 0 0 0 0 0 -2.6300 -0.8300 0.0000 C 0 0 0 0 0 0 -3.0900 -1.7000 0.0000 C 0 0 0 0 0 0 -4.0600 -1.6600 0.0000 O 0 0 0 0 0 0 -4.6500 -2.4600 0.0000 C 0 0 0 0 0 0 -2.5700 -2.5800 0.0000 O 0 0 0 0 0 0 -1.6400 -0.8200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 9 1 0 1 11 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 14 27 1 0 15 16 1 0 15 20 1 0 16 17 1 0 16 19 2 0 17 18 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 27 2 0 23 24 1 0 23 26 2 0 24 25 1 0 M END > (1025) ST024881 > (1025) C19H14ClNO5S > (1025) 403.842590332031 > (1025) > (1025) 13 > (1025) A > (1025) 10 > (1025) MyriaScreenII > (1025) http://myriascreen.com/ > (1025) c1(sc2ccccc2c1Cl)C(Nc1c(C(=O)OC)ccc(C(=O)OC)c1)=O > (1025) methyl 3-[(3-chlorobenzo[b]thiophen-2-yl)carbonylamino]-4-(methoxycarbonyl)ben zoate > (1025) 6 > (1025) 4 > (1025) 5 > (1025) -5.18036794662476 > (1025) 5.12634897232056 > (1025) 5 > (1025) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -2.5400 3.0800 0.0000 C 0 0 0 0 0 0 -2.4500 4.0600 0.0000 C 0 0 0 0 0 0 -3.4000 4.4800 0.0000 S 0 0 0 0 0 0 -4.0500 3.7200 0.0000 C 0 0 0 0 0 0 -3.5500 2.8700 0.0000 C 0 0 0 0 0 0 -3.9700 1.9700 0.0000 C 0 0 0 0 0 0 -3.4000 1.1600 0.0000 C 0 0 0 0 0 0 -3.8200 0.2600 0.0000 C 0 0 0 0 0 0 -4.8100 0.1700 0.0000 C 0 0 0 0 0 0 -5.3900 0.9700 0.0000 C 0 0 0 0 0 0 -4.9600 1.8900 0.0000 C 0 0 0 0 0 0 -5.2000 -0.7400 0.0000 Cl 0 0 0 0 0 0 -2.4000 1.2400 0.0000 Cl 0 0 0 0 0 0 -1.5900 4.5400 0.0000 N 0 0 0 0 0 0 -1.6100 5.5400 0.0000 C 0 0 0 0 0 0 -2.4800 6.0100 0.0000 C 0 0 0 0 0 0 -2.4500 6.4700 0.0000 C 0 0 0 0 0 0 -3.5600 6.5400 0.0000 C 0 0 0 0 0 0 -4.1200 7.3100 0.0000 C 0 0 0 0 0 0 -3.6100 6.0600 0.0000 C 0 0 0 0 0 0 -4.4500 5.0900 0.0000 C 0 0 0 0 0 0 -4.4200 5.6600 0.0000 C 0 0 0 0 0 0 -2.2600 7.4300 0.0000 C 0 0 0 0 0 0 -1.3000 7.8000 0.0000 O 0 0 0 0 0 0 -3.0700 8.0300 0.0000 O 0 0 0 0 0 0 -0.7600 6.0600 0.0000 O 0 0 0 0 0 0 -1.7800 2.4500 0.0000 C 0 0 0 0 0 0 -1.9300 1.4500 0.0000 O 0 0 0 0 0 0 -0.9000 2.8600 0.0000 O 0 0 0 0 0 0 -0.1000 2.2900 0.0000 C 0 0 0 0 0 0 0.7900 2.7100 0.0000 C 0 0 0 0 0 0 -0.1800 1.3000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 27 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 7 13 1 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 14 15 1 0 15 16 1 0 15 26 2 0 16 17 1 0 16 20 1 0 17 18 1 0 17 23 1 0 18 19 1 0 18 22 1 0 19 20 1 0 20 21 1 0 21 22 1 0 23 24 2 0 23 25 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 M END > (1026) ST024887 > (1026) C23H23Cl2NO5S > (1026) 496.410766601563 > (1026) > (1026) 13 > (1026) B > (1026) 10 > (1026) MyriaScreenII > (1026) http://myriascreen.com/ > (1026) c1(c(NC(C2C(C3CC2CC3)C(=O)O)=O)scc1c1c(cc(Cl)cc1)Cl)C(OC(C)C)=O > (1026) 3-(N-{4-(2,4-dichlorophenyl)-3-[(methylethyl)oxycarbonyl]-2-thienyl}carbamoyl) bicyclo[2.2.1]heptane-2-carboxylic acid > (1026) 6 > (1026) 3 > (1026) 7 > (1026) -6.12674808502197 > (1026) 7.50689888000488 > (1026) 5 > (1026) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 28 0 0 0 0 0 0 0 0999 V2000 0.7300 -0.2100 0.0000 C 0 0 0 0 0 0 -0.1800 -0.6200 0.0000 C 0 0 0 0 0 0 -1.0200 -0.1000 0.0000 N 0 0 0 0 0 0 -1.8900 -0.6000 0.0000 C 0 0 0 0 0 0 -2.8800 -0.0100 0.0000 C 0 0 0 0 0 0 -3.7200 -0.4400 0.0000 C 0 0 0 0 0 0 -4.5600 0.0400 0.0000 C 0 0 0 0 0 0 -4.5600 1.0200 0.0000 O 0 0 0 0 0 0 -5.3800 -0.4100 0.0000 O 0 0 0 0 0 0 -1.8800 -1.6100 0.0000 O 0 0 0 0 0 0 -0.0800 -1.6600 0.0000 S 0 0 0 0 0 0 0.9100 -1.8800 0.0000 C 0 0 0 0 0 0 1.4100 -1.0000 0.0000 C 0 0 0 0 0 0 2.4000 -0.9500 0.0000 C 0 0 0 0 0 0 2.9600 -1.7700 0.0000 C 0 0 0 0 0 0 3.9500 -1.6700 0.0000 C 0 0 0 0 0 0 4.3900 -0.8100 0.0000 C 0 0 0 0 0 0 3.8300 0.0300 0.0000 C 0 0 0 0 0 0 2.8300 -0.0500 0.0000 C 0 0 0 0 0 0 5.3800 -0.8000 0.0000 Cl 0 0 0 0 0 0 2.5500 -2.6800 0.0000 Cl 0 0 0 0 0 0 0.9100 0.7700 0.0000 C 0 0 0 0 0 0 0.1500 1.4400 0.0000 O 0 0 0 0 0 0 1.8700 1.0200 0.0000 O 0 0 0 0 0 0 2.1100 1.9800 0.0000 C 0 0 0 0 0 0 1.4100 2.6800 0.0000 C 0 0 0 0 0 0 3.0700 2.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 13 1 0 1 22 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 10 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 21 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 M END > (1027) ST024888 > (1027) C18H15Cl2NO5S > (1027) 428.292236328125 > (1027) > (1027) 13 > (1027) C > (1027) 10 > (1027) MyriaScreenII > (1027) http://myriascreen.com/ > (1027) c1(c(scc1c1c(cc(cc1)Cl)Cl)NC(/C=C\C(=O)O)=O)C(OC(C)C)=O > (1027) (2E)-3-(N-{4-(2,4-dichlorophenyl)-3-[(methylethyl)oxycarbonyl](2-thienyl)}carb amoyl)prop-2-enoic acid > (1027) 6 > (1027) 4 > (1027) 7 > (1027) -4.95311641693115 > (1027) 4.82669639587402 > (1027) 5 > (1027) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.4700 0.8800 0.0000 C 0 0 0 0 0 0 -2.4100 -0.1000 0.0000 C 0 0 0 0 0 0 -3.2200 -0.6700 0.0000 C 0 0 0 0 0 0 -3.1300 -1.6700 0.0000 C 0 0 0 0 0 0 -2.2800 -2.1000 0.0000 C 0 0 0 0 0 0 -1.4600 -1.5300 0.0000 C 0 0 0 0 0 0 -1.5400 -0.5400 0.0000 C 0 0 0 0 0 0 -2.1900 -3.0800 0.0000 F 0 0 0 0 0 0 -3.3500 1.3300 0.0000 O 0 0 0 0 0 0 -1.6700 1.4500 0.0000 N 0 0 0 0 0 0 -1.7300 2.4300 0.0000 C 0 0 0 0 0 0 -0.9200 3.0000 0.0000 C 0 0 0 0 0 0 -0.0400 2.5600 0.0000 N 0 0 0 0 0 0 0.0800 1.5700 0.0000 C 0 0 0 0 0 0 -0.7600 1.0000 0.0000 C 0 0 0 0 0 0 0.8900 3.0800 0.0000 C 0 0 0 0 0 0 1.8300 2.5600 0.0000 C 0 0 0 0 0 0 1.8300 1.5500 0.0000 C 0 0 0 0 0 0 2.8100 1.2600 0.0000 C 0 0 0 0 0 0 3.3500 2.0800 0.0000 C 0 0 0 0 0 0 2.8100 2.8700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (1028) ST024900 > (1028) C16H17FN2O2 > (1028) 288.321655273438 > (1028) > (1028) 13 > (1028) D > (1028) 10 > (1028) MyriaScreenII > (1028) http://myriascreen.com/ > (1028) C(N1CCN(CC1)Cc1occc1)(c1ccc(cc1)F)=O > (1028) 4-fluorophenyl 4-(2-furylmethyl)piperazinyl ketone > (1028) 4 > (1028) 4 > (1028) 1 > (1028) -4.03035354614258 > (1028) 2.35107922554016 > (1028) 2 > (1028) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 3.8900 3.0300 0.0000 C 0 0 0 0 0 0 3.0300 2.5400 0.0000 C 0 0 0 0 0 0 3.0300 1.5400 0.0000 C 0 0 0 0 0 0 3.8900 1.0200 0.0000 C 0 0 0 0 0 0 3.8900 0.0200 0.0000 C 0 0 0 0 0 0 3.0000 -0.5100 0.0000 N 0 0 0 0 0 0 2.1400 -0.0200 0.0000 C 0 0 0 0 0 0 1.2800 -0.5300 0.0000 C 0 0 0 0 0 0 1.2800 -1.5400 0.0000 N 0 0 0 0 0 0 0.3900 -2.0200 0.0000 C 0 0 0 0 0 0 -0.4700 -1.5400 0.0000 C 0 0 0 0 0 0 -1.3500 -2.0200 0.0000 O 0 0 0 0 0 0 -2.1900 -1.5100 0.0000 C 0 0 0 0 0 0 -3.0700 -2.0000 0.0000 C 0 0 0 0 0 0 -3.9100 -1.5100 0.0000 C 0 0 0 0 0 0 -3.9100 -0.5100 0.0000 C 0 0 0 0 0 0 -3.0500 -0.0200 0.0000 C 0 0 0 0 0 0 -2.1900 -0.5300 0.0000 C 0 0 0 0 0 0 -4.7700 0.0200 0.0000 Cl 0 0 0 0 0 0 -3.1000 -3.0000 0.0000 Cl 0 0 0 0 0 0 0.3900 -3.0300 0.0000 O 0 0 0 0 0 0 2.1400 -2.0200 0.0000 C 0 0 0 0 0 0 3.0000 -1.5400 0.0000 C 0 0 0 0 0 0 4.7500 1.5100 0.0000 C 0 0 0 0 0 0 4.7700 2.5100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 25 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 24 1 0 5 6 1 0 6 7 1 0 6 23 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 21 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 20 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 22 23 1 0 24 25 2 0 M END > (1029) ST024902 > (1029) C19H20Cl2N2O2 > (1029) 379.285491943359 > (1029) > (1029) 13 > (1029) E > (1029) 10 > (1029) MyriaScreenII > (1029) http://myriascreen.com/ > (1029) c1ccc(CN2CCN(C(COc3c(cc(cc3)Cl)Cl)=O)CC2)cc1 > (1029) 2-(2,4-dichlorophenoxy)-1-[4-benzylpiperazinyl]ethan-1-one > (1029) 4 > (1029) 4 > (1029) 3 > (1029) -5.07795190811157 > (1029) 4.57259035110474 > (1029) 2 > (1029) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 5.2100 1.7700 0.0000 C 0 0 0 0 0 0 4.3300 2.2400 0.0000 C 0 0 0 0 0 0 3.4800 1.7300 0.0000 C 0 0 0 0 0 0 3.4800 0.7500 0.0000 C 0 0 0 0 0 0 4.3500 0.2700 0.0000 C 0 0 0 0 0 0 5.2100 0.7600 0.0000 C 0 0 0 0 0 0 4.3600 -0.7200 0.0000 F 0 0 0 0 0 0 2.6200 0.2500 0.0000 N 0 0 0 0 0 0 2.6200 -0.7500 0.0000 C 0 0 0 0 0 0 1.7500 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7500 0.0000 N 0 0 0 0 0 0 -0.0100 -1.2400 0.0000 C 0 0 0 0 0 0 -0.8500 -0.7200 0.0000 C 0 0 0 0 0 0 -1.7400 -1.2000 0.0000 O 0 0 0 0 0 0 -2.6200 -0.7000 0.0000 C 0 0 0 0 0 0 -2.5900 0.3000 0.0000 C 0 0 0 0 0 0 -3.4600 0.8100 0.0000 C 0 0 0 0 0 0 -4.3400 0.3400 0.0000 C 0 0 0 0 0 0 -4.3600 -0.6800 0.0000 C 0 0 0 0 0 0 -3.4900 -1.1800 0.0000 C 0 0 0 0 0 0 -5.2100 0.8500 0.0000 Br 0 0 0 0 0 0 -0.0100 -2.2400 0.0000 O 0 0 0 0 0 0 0.8800 0.2400 0.0000 C 0 0 0 0 0 0 1.7500 0.7400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 1 0 8 24 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 22 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 23 24 1 0 M END > (1030) ST024903 > (1030) C18H18BrFN2O2 > (1030) 393.255615234375 > (1030) > (1030) 13 > (1030) F > (1030) 10 > (1030) MyriaScreenII > (1030) http://myriascreen.com/ > (1030) c1ccc(N2CCN(C(COc3ccc(cc3)Br)=O)CC2)c(F)c1 > (1030) 2-(4-bromophenoxy)-1-[4-(2-fluorophenyl)piperazinyl]ethan-1-one > (1030) 4 > (1030) 4 > (1030) 2 > (1030) -4.96920824050903 > (1030) 4.64691209793091 > (1030) 2 > (1030) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -4.1700 -1.9000 0.0000 C 0 0 0 0 0 0 -5.1500 -1.6600 0.0000 C 0 0 0 0 0 0 -5.4200 -0.7100 0.0000 C 0 0 0 0 0 0 -4.7200 0.0000 0.0000 C 0 0 0 0 0 0 -3.7400 -0.2400 0.0000 C 0 0 0 0 0 0 -3.4700 -1.1800 0.0000 C 0 0 0 0 0 0 -3.0400 0.4700 0.0000 O 0 0 0 0 0 0 -2.0600 0.2300 0.0000 C 0 0 0 0 0 0 -1.3700 0.9300 0.0000 C 0 0 0 0 0 0 -1.6400 1.9000 0.0000 O 0 0 0 0 0 0 -0.3700 0.6800 0.0000 N 0 0 0 0 0 0 0.3200 1.3900 0.0000 C 0 0 0 0 0 0 1.2900 1.1500 0.0000 C 0 0 0 0 0 0 1.5400 0.1900 0.0000 N 0 0 0 0 0 0 2.5100 -0.0600 0.0000 C 0 0 0 0 0 0 2.7700 -1.0300 0.0000 C 0 0 0 0 0 0 3.7500 -1.2700 0.0000 C 0 0 0 0 0 0 4.4500 -0.5700 0.0000 C 0 0 0 0 0 0 4.1900 0.4100 0.0000 C 0 0 0 0 0 0 3.2100 0.6500 0.0000 C 0 0 0 0 0 0 5.4200 -0.8200 0.0000 F 0 0 0 0 0 0 0.8400 -0.5100 0.0000 C 0 0 0 0 0 0 -0.1300 -0.2600 0.0000 C 0 0 0 0 0 0 -5.0100 0.9800 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 24 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 23 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 22 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 22 23 1 0 M END > (1031) ST024905 > (1031) C18H18ClFN2O2 > (1031) 348.804290771484 > (1031) > (1031) 13 > (1031) G > (1031) 10 > (1031) MyriaScreenII > (1031) http://myriascreen.com/ > (1031) c1ccc(c(OCC(N2CCN(c3ccc(cc3)F)CC2)=O)c1)Cl > (1031) 2-(2-chlorophenoxy)-1-[4-(4-fluorophenyl)piperazinyl]ethan-1-one > (1031) 4 > (1031) 4 > (1031) 3 > (1031) -4.9239501953125 > (1031) 4.57246828079224 > (1031) 2 > (1031) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 2.0200 -0.8500 0.0000 C 0 0 0 0 0 0 1.0000 -0.8500 0.0000 C 0 0 0 0 0 0 0.5000 0.0100 0.0000 C 0 0 0 0 0 0 -0.5000 0.0100 0.0000 C 0 0 0 0 0 0 -1.0000 0.8700 0.0000 C 0 0 0 0 0 0 -0.5200 1.7300 0.0000 F 0 0 0 0 0 0 -2.0000 0.8700 0.0000 C 0 0 0 0 0 0 -2.5100 0.0100 0.0000 C 0 0 0 0 0 0 -2.0000 -0.8500 0.0000 C 0 0 0 0 0 0 -1.0000 -0.8500 0.0000 C 0 0 0 0 0 0 0.5000 -1.7300 0.0000 N 0 0 0 0 0 0 2.5100 0.0100 0.0000 O 0 0 0 0 0 0 2.5100 -1.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 M END > (1032) ST024950 > (1032) C9H10FNO2 > (1032) 183.182342529297 > (1032) > (1032) 13 > (1032) H > (1032) 10 > (1032) MyriaScreenII > (1032) http://myriascreen.com/ > (1032) C(C(Cc1c(F)cccc1)N)(=O)O > (1032) 2-amino-3-(2-fluorophenyl)propanoic acid > (1032) 3 > (1032) 4 > (1032) 4 > (1032) -2.6980926990509 > (1032) 0.792213618755341 > (1032) 2 > (1032) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.6400 -1.0700 0.0000 C 0 0 0 0 0 0 1.4800 -1.6400 0.0000 S 0 0 0 0 0 0 2.2800 -1.0400 0.0000 C 0 0 0 0 0 0 2.0000 -0.1200 0.0000 C 0 0 0 0 0 0 0.9800 -0.1200 0.0000 C 0 0 0 0 0 0 0.3700 0.7300 0.0000 Cl 0 0 0 0 0 0 2.6600 0.6400 0.0000 C 0 0 0 0 0 0 3.6500 0.4300 0.0000 C 0 0 0 0 0 0 3.9600 -0.5100 0.0000 C 0 0 0 0 0 0 4.9800 -0.6600 0.0000 N 0 0 0 0 0 0 5.3400 -1.5700 0.0000 O 0 0 0 0 0 0 5.6200 0.1400 0.0000 O 0 0 0 0 0 0 3.3000 -1.2400 0.0000 C 0 0 0 0 0 0 -0.3200 -1.2400 0.0000 C 0 0 0 0 0 0 -0.9800 -0.5100 0.0000 N 0 0 0 0 0 0 -1.9800 -0.7200 0.0000 C 0 0 0 0 0 0 -2.6600 0.0000 0.0000 C 0 0 0 0 0 0 -3.6400 -0.2200 0.0000 C 0 0 0 0 0 0 -4.3100 0.5100 0.0000 C 0 0 0 0 0 0 -4.0000 1.4600 0.0000 C 0 0 0 0 0 0 -3.0400 1.6800 0.0000 C 0 0 0 0 0 0 -2.3700 0.9400 0.0000 C 0 0 0 0 0 0 -4.6500 2.1900 0.0000 O 0 0 0 0 0 0 -5.6200 1.9800 0.0000 C 0 0 0 0 0 0 -0.6300 -2.1900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 14 1 0 2 3 1 0 3 4 2 0 3 13 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 10 12 2 0 14 15 1 0 14 25 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 M CHG 2 10 1 11 -1 M END > (1033) ST024961 > (1033) C17H13ClN2O4S > (1033) 376.820007324219 > (1033) > (1033) 13 > (1033) A > (1033) 11 > (1033) MyriaScreenII > (1033) http://myriascreen.com/ > (1033) c1(sc2cc([N+]([O-])=O)ccc2c1Cl)C(NCc1ccc(cc1)OC)=O > (1033) (3-chloro-6-nitrobenzo[b]thiophen-2-yl)-N-[(4-methoxyphenyl)methyl]carboxamide > (1033) 6 > (1033) 4 > (1033) 2 > (1033) -4.95897436141968 > (1033) 4.76625394821167 > (1033) 4 > (1033) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.2700 0.5900 0.0000 C 0 0 0 0 0 0 -1.4600 1.1700 0.0000 N 0 0 0 0 0 0 -0.6600 0.5700 0.0000 C 0 0 0 0 0 0 -0.9700 -0.3700 0.0000 N 0 0 0 0 0 0 -1.9600 -0.3700 0.0000 N 0 0 0 0 0 0 -0.3700 -1.2000 0.0000 C 0 0 0 0 0 0 0.6200 -1.0900 0.0000 C 0 0 0 0 0 0 1.0300 -0.1700 0.0000 O 0 0 0 0 0 0 1.2300 -1.8800 0.0000 O 0 0 0 0 0 0 2.2300 -1.7700 0.0000 C 0 0 0 0 0 0 2.6200 -0.8600 0.0000 C 0 0 0 0 0 0 3.6200 -0.7400 0.0000 C 0 0 0 0 0 0 4.0000 0.1900 0.0000 C 0 0 0 0 0 0 3.4100 0.9900 0.0000 C 0 0 0 0 0 0 2.4200 0.8600 0.0000 C 0 0 0 0 0 0 2.0400 -0.0700 0.0000 C 0 0 0 0 0 0 -3.2100 0.9100 0.0000 N 0 0 0 0 0 0 -3.4900 1.8800 0.0000 O 0 0 0 0 0 0 -4.0000 0.3000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 17 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 1 0 17 19 2 0 M CHG 2 17 1 18 -1 M END > (1034) ST024981 > (1034) C11H10N4O4 > (1034) 262.224945068359 > (1034) > (1034) 13 > (1034) B > (1034) 11 > (1034) MyriaScreenII > (1034) http://myriascreen.com/ > (1034) c1(ncn(n1)CC(=O)OCc1ccccc1)[N+]([O-])=O > (1034) phenylmethyl 2-(3-nitro-1,2,4-triazolyl)acetate > (1034) 8 > (1034) 4 > (1034) 4 > (1034) -3.59970879554749 > (1034) 1.86023366451263 > (1034) 4 > (1034) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 2.3300 2.2100 0.0000 S 0 0 0 0 0 0 2.2200 1.2000 0.0000 C 0 0 0 0 0 0 3.1300 0.8100 0.0000 N 0 0 0 0 0 0 3.8100 1.5700 0.0000 N 0 0 0 0 0 0 3.2800 2.4100 0.0000 C 0 0 0 0 0 0 3.7500 3.3100 0.0000 N 0 0 0 0 0 0 1.3800 0.7000 0.0000 S 0 0 0 0 0 0 0.5100 1.1800 0.0000 C 0 0 0 0 0 0 -0.3500 0.7000 0.0000 C 0 0 0 0 0 0 -0.3500 -0.3200 0.0000 N 0 0 0 0 0 0 -1.2200 -0.8200 0.0000 C 0 0 0 0 0 0 -1.2200 -1.8100 0.0000 C 0 0 0 0 0 0 -0.3500 -2.3200 0.0000 C 0 0 0 0 0 0 -0.3700 -3.3200 0.0000 C 0 0 0 0 0 0 0.4900 -3.8300 0.0000 C 0 0 0 0 0 0 1.3600 -3.3400 0.0000 Cl 0 0 0 0 0 0 0.4900 -4.8500 0.0000 C 0 0 0 0 0 0 -0.3800 -5.3300 0.0000 C 0 0 0 0 0 0 -1.2500 -4.8100 0.0000 C 0 0 0 0 0 0 -1.2400 -3.8100 0.0000 C 0 0 0 0 0 0 0.5100 -1.8300 0.0000 O 0 0 0 0 0 0 -2.0800 -2.3200 0.0000 C 0 0 0 0 0 0 -2.9500 -1.8100 0.0000 C 0 0 0 0 0 0 -2.9500 -0.8200 0.0000 C 0 0 0 0 0 0 -2.0800 -0.3200 0.0000 C 0 0 0 0 0 0 -3.8100 -2.3200 0.0000 Br 0 0 0 0 0 0 -1.2200 1.2000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 27 2 0 10 11 1 0 11 12 2 0 11 25 1 0 12 13 1 0 12 22 1 0 13 14 1 0 13 21 2 0 14 15 1 0 14 20 2 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 M END > (1035) ST025040 > (1035) C17H12BrClN4O2S2 > (1035) 483.796752929688 > (1035) > (1035) 13 > (1035) C > (1035) 11 > (1035) MyriaScreenII > (1035) http://myriascreen.com/ > (1035) s1c(nnc1N)SCC(Nc1c(C(c2c(Cl)cccc2)=O)cc(cc1)Br)=O > (1035) 2-(5-amino(1,3,4-thiadiazol-2-ylthio))-N-{4-bromo-2-[(2-chlorophenyl)carbonyl] phenyl}acetamide > (1035) 6 > (1035) 4 > (1035) 5 > (1035) -4.80048418045044 > (1035) 4.04389142990112 > (1035) 2 > (1035) 3 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -1.3100 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4400 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4600 -3.0000 0.0000 C 0 0 0 0 0 0 0.4000 -3.5100 0.0000 C 0 0 0 0 0 0 1.2700 -3.0300 0.0000 Cl 0 0 0 0 0 0 0.4000 -4.5300 0.0000 C 0 0 0 0 0 0 -0.4700 -5.0200 0.0000 C 0 0 0 0 0 0 -1.3400 -4.4900 0.0000 C 0 0 0 0 0 0 -1.3200 -3.4900 0.0000 C 0 0 0 0 0 0 0.4200 -1.5200 0.0000 O 0 0 0 0 0 0 -1.3100 -0.5100 0.0000 C 0 0 0 0 0 0 -0.4400 0.0000 0.0000 N 0 0 0 0 0 0 -0.4400 1.0100 0.0000 C 0 0 0 0 0 0 -1.3100 1.5200 0.0000 O 0 0 0 0 0 0 0.4200 1.5000 0.0000 C 0 0 0 0 0 0 1.2900 1.0100 0.0000 S 0 0 0 0 0 0 2.1700 1.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.5100 0.0000 N 0 0 0 0 0 0 3.0400 2.9900 0.0000 C 0 0 0 0 0 0 3.9000 2.5100 0.0000 C 0 0 0 0 0 0 3.9000 1.5000 0.0000 C 0 0 0 0 0 0 3.0400 1.0100 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -3.0400 -0.5100 0.0000 C 0 0 0 0 0 0 -3.0400 -1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -2.0000 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 26 1 0 2 3 1 0 2 10 2 0 3 4 1 0 3 9 2 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 1 0 11 23 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 2 0 24 25 1 0 25 26 2 0 25 27 1 0 M END > (1036) ST025047 > (1036) C20H14BrClN2O2S > (1036) 461.766143798828 > (1036) > (1036) 13 > (1036) D > (1036) 11 > (1036) MyriaScreenII > (1036) http://myriascreen.com/ > (1036) c1(C(c2c(Cl)cccc2)=O)c(NC(=O)CSc2ncccc2)ccc(c1)Br > (1036) N-{4-bromo-2-[(2-chlorophenyl)carbonyl]phenyl}-2-(2-pyridylthio)acetamide > (1036) 4 > (1036) 4 > (1036) 5 > (1036) -5.24549913406372 > (1036) 4.97467756271362 > (1036) 2 > (1036) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -3.0600 -1.0100 0.0000 N 0 0 0 0 0 0 -2.2000 -0.5100 0.0000 C 0 0 0 0 0 0 -2.2000 0.4800 0.0000 C 0 0 0 0 0 0 -1.3300 0.9800 0.0000 C 0 0 0 0 0 0 -0.4400 0.4800 0.0000 C 0 0 0 0 0 0 -0.4400 -0.5100 0.0000 C 0 0 0 0 0 0 -1.3300 -1.0100 0.0000 C 0 0 0 0 0 0 0.4200 -1.0100 0.0000 Br 0 0 0 0 0 0 0.4200 0.9800 0.0000 N 0 0 0 0 0 0 1.2800 0.4800 0.0000 C 0 0 0 0 0 0 1.8000 0.7800 0.0000 O 0 0 0 0 0 0 1.2800 -0.5100 0.0000 C 0 0 0 0 0 0 2.1500 -1.0100 0.0000 O 0 0 0 0 0 0 3.0100 -0.4800 0.0000 C 0 0 0 0 0 0 3.9300 -0.9600 0.0000 O 0 0 0 0 0 0 3.0100 0.4600 0.0000 C 0 0 0 0 0 0 -1.3300 2.0000 0.0000 Br 0 0 0 0 0 0 -3.0400 -2.0200 0.0000 O 0 0 0 0 0 0 -3.9200 -0.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 2 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 9 1 0 6 7 1 0 6 8 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 M CHG 2 1 1 18 -1 M END > (1037) ST025117 > (1037) C10H8Br2N2O5 > (1037) 395.992004394531 > (1037) > (1037) 13 > (1037) E > (1037) 11 > (1037) MyriaScreenII > (1037) http://myriascreen.com/ > (1037) [N+](c1cc(Br)c(c(c1)Br)NC(=O)COC(=O)C)([O-])=O > (1037) [N-(2,6-dibromo-4-nitrophenyl)carbamoyl]methyl acetate > (1037) 7 > (1037) 4 > (1037) 3 > (1037) -3.57665491104126 > (1037) 1.78388488292694 > (1037) 5 > (1037) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 0.4300 0.1300 0.0000 C 0 0 0 0 0 0 1.3000 0.6400 0.0000 C 0 0 0 0 0 0 2.1600 0.1400 0.0000 O 0 0 0 0 0 0 1.2900 1.6300 0.0000 O 0 0 0 0 0 0 -0.4400 -0.3800 0.0000 C 0 0 0 0 0 0 -0.4400 -1.3800 0.0000 C 0 0 0 0 0 0 -1.3000 -1.8800 0.0000 C 0 0 0 0 0 0 -2.1600 -1.3800 0.0000 C 0 0 0 0 0 0 -2.1600 -0.3800 0.0000 C 0 0 0 0 0 0 -1.3000 0.1200 0.0000 C 0 0 0 0 0 0 0.9400 -0.7400 0.0000 N 0 0 0 0 0 0 -0.0800 1.0000 0.0000 C 0 0 0 0 0 0 0.4100 1.8800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 1 0 1 12 1 0 2 3 2 0 2 4 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 M END > (1038) ST025313 > (1038) C10H13NO2 > (1038) 179.218765258789 > (1038) > (1038) 13 > (1038) F > (1038) 11 > (1038) MyriaScreenII > (1038) http://myriascreen.com/ > (1038) C(C(c1ccccc1)(N)CC)(=O)O > (1038) 2-amino-2-phenylbutanoic acid > (1038) 3 > (1038) 4 > (1038) 3 > (1038) -2.92575144767761 > (1038) 1.20648634433746 > (1038) 2 > (1038) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 0.8700 2.7500 0.0000 C 0 0 0 0 0 0 1.7300 3.2500 0.0000 N 0 0 0 0 0 0 2.6000 2.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.7600 0.0000 C 0 0 0 0 0 0 1.7300 1.2600 0.0000 N 0 0 0 0 0 0 0.8700 1.7600 0.0000 C 0 0 0 0 0 0 0.0000 1.2400 0.0000 O 0 0 0 0 0 0 3.4700 1.2500 0.0000 C 0 0 0 0 0 0 3.4700 0.2400 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 3.4700 -1.7500 0.0000 C 0 0 0 0 0 0 3.4700 -2.7500 0.0000 N 0 0 0 0 0 0 2.6000 -3.2600 0.0000 O 0 0 0 0 0 0 4.3300 -3.2600 0.0000 O 0 0 0 0 0 0 4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 3.4700 3.2500 0.0000 O 0 0 0 0 0 0 0.0000 3.2600 0.0000 C 0 0 0 0 0 0 -0.8700 2.7600 0.0000 C 0 0 0 0 0 0 -1.7300 3.2600 0.0000 C 0 0 0 0 0 0 -2.5900 2.7600 0.0000 C 0 0 0 0 0 0 -2.5900 1.7600 0.0000 C 0 0 0 0 0 0 -3.4600 1.2600 0.0000 N 0 0 0 0 0 0 -4.3300 1.7600 0.0000 O 0 0 0 0 0 0 -3.4600 0.2600 0.0000 O 0 0 0 0 0 0 -1.7300 1.2600 0.0000 C 0 0 0 0 0 0 -0.8700 1.7600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 2 0 2 3 1 0 3 4 1 0 3 18 2 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 17 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 16 1 0 13 14 1 0 13 15 2 0 16 17 2 0 19 20 1 0 20 21 2 0 20 28 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 27 1 0 24 25 1 0 24 26 2 0 27 28 2 0 M CHG 4 13 1 14 -1 24 1 25 -1 M END > (1039) ST025314 > (1039) C18H12N4O6 > (1039) 380.316650390625 > (1039) > (1039) 13 > (1039) G > (1039) 11 > (1039) MyriaScreenII > (1039) http://myriascreen.com/ > (1039) c1(/[nH]c(=O)c(/[nH]c1=O)=C/c1ccc([N+]([O-])=O)cc1)=C\c1ccc([N+]([O-])=O)cc1 > (1039) 3,6-bis[(4-nitrophenyl)methylene]-1,4-diazaperhydroine-2,5-dione > (1039) 10 > (1039) 4 > (1039) 0 > (1039) -4.46118307113647 > (1039) 3.55434274673462 > (1039) 6 > (1039) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8600 -0.9600 0.0000 P 0 0 0 0 0 0 -0.8600 0.0000 0.0000 N 0 0 0 0 0 0 -2.1600 0.9700 0.0000 C 0 0 0 0 0 0 -2.1600 1.9400 0.0000 S 0 0 0 0 0 0 -2.9800 0.4800 0.0000 N 0 0 0 0 0 0 -3.8300 0.9600 0.0000 C 0 0 0 0 0 0 -4.6700 0.4700 0.0000 C 0 0 0 0 0 0 -5.5000 0.9700 0.0000 C 0 0 0 0 0 0 -0.8600 -1.9400 0.0000 O 0 0 0 0 0 0 -1.8400 -0.9700 0.0000 C 0 0 0 0 0 0 -2.3500 -0.1400 0.0000 C 0 0 0 0 0 0 -3.3000 -0.1400 0.0000 C 0 0 0 0 0 0 -3.7800 -0.9900 0.0000 C 0 0 0 0 0 0 -3.2900 -1.8300 0.0000 C 0 0 0 0 0 0 -2.3200 -1.8000 0.0000 C 0 0 0 0 0 0 0.1100 -0.9600 0.0000 C 0 0 0 0 0 0 0.6100 -1.7900 0.0000 C 0 0 0 0 0 0 1.5800 -1.7900 0.0000 C 0 0 0 0 0 0 2.0600 -0.9300 0.0000 C 0 0 0 0 0 0 1.5600 -0.1100 0.0000 C 0 0 0 0 0 0 0.5900 -0.1300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 1 16 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (1040) ST025333 > (1040) C16H17N2OPS > (1040) 316.363616943359 > (1040) > (1040) 13 > (1040) H > (1040) 11 > (1040) MyriaScreenII > (1040) http://myriascreen.com/ > (1040) P(NC(=S)NCC=C)(=O)(c1ccccc1)c1ccccc1 > (1040) diphenylphosphino{[(prop-2-enylamino)thioxomethyl]amino}-1-one > (1040) 3 > (1040) 4 > (1040) 2 > (1040) -4.13721084594727 > (1040) 2.56561279296875 > (1040) 1 > (1040) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 0.8600 0.3300 0.0000 C 0 0 0 0 0 0 0.8600 -0.6500 0.0000 C 0 0 0 0 0 0 -0.0100 -1.1400 0.0000 N 0 0 0 0 0 0 -0.8500 -0.6500 0.0000 C 0 0 0 0 0 0 -0.8400 0.3300 0.0000 C 0 0 0 0 0 0 -0.0100 0.8200 0.0000 C 0 0 0 0 0 0 -0.0200 2.2100 0.0000 C 0 0 0 0 0 0 0.8400 2.7200 0.0000 C 0 0 0 0 0 0 0.8200 3.7100 0.0000 C 0 0 0 0 0 0 -0.0400 4.2000 0.0000 C 0 0 0 0 0 0 -0.8900 3.6900 0.0000 C 0 0 0 0 0 0 -0.8800 2.7000 0.0000 C 0 0 0 0 0 0 -1.7500 4.1700 0.0000 O 0 0 0 0 0 0 -1.7600 5.1600 0.0000 C 0 0 0 0 0 0 1.7000 2.2400 0.0000 O 0 0 0 0 0 0 2.5400 2.7400 0.0000 C 0 0 0 0 0 0 -1.7000 0.8200 0.0000 C 0 0 0 0 0 0 -1.7000 1.8000 0.0000 O 0 0 0 0 0 0 -2.5400 0.3400 0.0000 C 0 0 0 0 0 0 -2.5400 -0.6300 0.0000 C 0 0 0 0 0 0 -1.7000 -1.1400 0.0000 C 0 0 0 0 0 0 -0.0100 -2.1400 0.0000 C 0 0 0 0 0 0 0.8700 -2.6500 0.0000 C 0 0 0 0 0 0 0.8700 -3.6600 0.0000 C 0 0 0 0 0 0 -0.0100 -4.1700 0.0000 C 0 0 0 0 0 0 -0.8800 -3.6600 0.0000 C 0 0 0 0 0 0 -0.8800 -2.6500 0.0000 C 0 0 0 0 0 0 -0.0300 -5.1600 0.0000 Br 0 0 0 0 0 0 1.7200 -2.1600 0.0000 F 0 0 0 0 0 0 1.7100 -1.1400 0.0000 N 0 0 0 0 0 0 1.6800 0.8300 0.0000 C 0 0 0 0 0 0 2.5100 1.3300 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 31 1 0 2 3 1 0 2 30 1 0 3 4 1 0 3 22 1 0 4 5 2 0 4 21 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 15 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 16 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 22 23 1 0 22 27 2 0 23 24 2 0 23 29 1 0 24 25 1 0 25 26 2 0 25 28 1 0 26 27 1 0 31 32 3 0 M END > (1041) L332186 > (1041) C24H21BrFN3O3 > (1041) 498.3515625 > (1041) > (1041) 14 > (1041) A > (1041) 2 > (1041) MyriaScreenII > (1041) http://myriascreen.com/ > (1041) C1(=C(N(C=2CCCC(C2C1c1c(ccc(c1)OC)OC)=O)c1c(cc(Br)cc1)F)N)C#N > (1041) 2-amino-4-(2,5-dimethoxyphenyl)-1-(4-bromo-2-fluorophenyl)-5-oxo-1,4,6,7,8-pen tahydroquinoline-3-carbonitrile > (1041) 6 > (1041) 4 > (1041) 3 > (1041) -5.31606531143188 > (1041) 4.59355211257935 > (1041) 3 > (1041) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 0.8500 1.0000 0.0000 C 0 0 0 0 0 0 0.8500 0.0100 0.0000 C 0 0 0 0 0 0 -0.0300 -0.4700 0.0000 N 0 0 0 0 0 0 -0.8900 0.0100 0.0000 C 0 0 0 0 0 0 -0.8800 1.0000 0.0000 C 0 0 0 0 0 0 -0.0300 1.5000 0.0000 C 0 0 0 0 0 0 -0.0400 2.5100 0.0000 C 0 0 0 0 0 0 0.8300 3.0200 0.0000 C 0 0 0 0 0 0 0.8200 4.0200 0.0000 C 0 0 0 0 0 0 -0.0500 4.5200 0.0000 C 0 0 0 0 0 0 -0.9200 4.0100 0.0000 C 0 0 0 0 0 0 -0.9100 3.0000 0.0000 C 0 0 0 0 0 0 1.6900 4.5300 0.0000 C 0 0 0 0 0 0 -1.7400 1.5000 0.0000 C 0 0 0 0 0 0 -1.7400 2.4900 0.0000 O 0 0 0 0 0 0 -2.5900 1.0000 0.0000 C 0 0 0 0 0 0 -2.5900 0.0300 0.0000 C 0 0 0 0 0 0 -1.7400 -0.4700 0.0000 C 0 0 0 0 0 0 -0.0300 -1.4900 0.0000 C 0 0 0 0 0 0 0.8600 -2.0000 0.0000 C 0 0 0 0 0 0 0.8600 -3.0200 0.0000 C 0 0 0 0 0 0 1.7200 -3.5300 0.0000 N 0 0 0 0 0 0 1.7200 -4.5300 0.0000 O 0 0 0 0 0 0 2.5900 -3.0300 0.0000 O 0 0 0 0 0 0 -0.0400 -3.5300 0.0000 C 0 0 0 0 0 0 -0.9200 -3.0200 0.0000 C 0 0 0 0 0 0 -0.9200 -2.0000 0.0000 C 0 0 0 0 0 0 1.7000 -0.4700 0.0000 N 0 0 0 0 0 0 1.6700 1.5100 0.0000 C 0 0 0 0 0 0 2.5000 2.0100 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 29 1 0 2 3 1 0 2 28 1 0 3 4 1 0 3 19 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 27 2 0 20 21 2 0 21 22 1 0 21 25 1 0 22 23 1 0 22 24 2 0 25 26 2 0 26 27 1 0 29 30 3 0 M CHG 2 22 1 23 -1 M END > (1042) L332275 > (1042) C23H20N4O3 > (1042) 400.436950683594 > (1042) > (1042) 14 > (1042) B > (1042) 2 > (1042) MyriaScreenII > (1042) http://myriascreen.com/ > (1042) C1(=C(N(C=2CCCC(C2C1c1cc(C)ccc1)=O)c1cc([N+]([O-])=O)ccc1)N)C#N > (1042) 2-amino-4-(3-methylphenyl)-1-(3-nitrophenyl)-5-oxo-1,4,6,7,8-pentahydroquinoli ne-3-carbonitrile > (1042) 7 > (1042) 4 > (1042) 1 > (1042) -5.05469846725464 > (1042) 4.29521226882935 > (1042) 3 > (1042) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 0.4500 -1.3700 0.0000 N 0 0 0 0 0 0 1.3300 -0.8800 0.0000 C 0 0 0 0 0 0 1.3300 0.1100 0.0000 C 0 0 0 0 0 0 0.4500 0.6200 0.0000 C 0 0 0 0 0 0 -0.4000 0.1100 0.0000 C 0 0 0 0 0 0 -0.4100 -0.8800 0.0000 C 0 0 0 0 0 0 -1.2700 -1.3700 0.0000 C 0 0 0 0 0 0 -2.1200 -0.8600 0.0000 C 0 0 0 0 0 0 -2.1200 0.1200 0.0000 C 0 0 0 0 0 0 -1.2700 0.6200 0.0000 C 0 0 0 0 0 0 -1.2600 1.6100 0.0000 O 0 0 0 0 0 0 -3.0000 -1.3600 0.0000 C 0 0 0 0 0 0 -3.0000 -0.3600 0.0000 C 0 0 0 0 0 0 0.4400 1.6100 0.0000 C 0 0 0 0 0 0 1.2500 2.2100 0.0000 C 0 0 0 0 0 0 0.9400 3.1600 0.0000 S 0 0 0 0 0 0 -0.0600 3.1600 0.0000 C 0 0 0 0 0 0 -0.3700 2.1900 0.0000 C 0 0 0 0 0 0 -0.6500 3.9600 0.0000 C 0 0 0 0 0 0 2.1900 1.9100 0.0000 C 0 0 0 0 0 0 2.1600 0.6200 0.0000 C 0 0 0 0 0 0 3.0000 1.1300 0.0000 N 0 0 0 0 0 0 2.1900 -1.3700 0.0000 N 0 0 0 0 0 0 0.4500 -2.3900 0.0000 C 0 0 0 0 0 0 -0.3900 -3.0000 0.0000 N 0 0 0 0 0 0 -0.0700 -3.9500 0.0000 C 0 0 0 0 0 0 0.9500 -3.9600 0.0000 N 0 0 0 0 0 0 1.2700 -2.9900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 1 0 2 3 2 0 2 23 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 14 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 12 1 0 8 13 1 0 9 10 1 0 10 11 2 0 14 15 2 0 14 18 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 2 0 17 19 1 0 21 22 3 0 24 25 2 0 24 28 1 0 25 26 1 0 26 27 2 0 27 28 1 0 M END > (1043) L332399 > (1043) C20H22N6OS > (1043) 394.500518798828 > (1043) > (1043) 14 > (1043) C > (1043) 2 > (1043) MyriaScreenII > (1043) http://myriascreen.com/ > (1043) N1(C(=C(C#N)C(C2=C1CC(C)(C)CC2=O)c1c(sc(c1)C)C)N)c1ncn[nH]1 > (1043) 1-(1H-1,2,4-triazol-5-yl)-2-amino-4-(2,5-dimethyl(3-thienyl))-7,7-dimethyl-5-o xo-1,4,6,7,8-pentahydroquinoline-3-carbonitrile > (1043) 7 > (1043) 4 > (1043) 1 > (1043) -4.56905174255371 > (1043) 3.17740249633789 > (1043) 1 > (1043) 3 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 0.3600 -0.3700 0.0000 N 0 0 0 0 0 0 0.3600 -1.3700 0.0000 C 0 0 0 0 0 0 1.1600 -1.9600 0.0000 C 0 0 0 0 0 0 0.8700 -2.9000 0.0000 C 0 0 0 0 0 0 -0.1500 -2.9100 0.0000 C 0 0 0 0 0 0 -0.4600 -1.9600 0.0000 S 0 0 0 0 0 0 -0.6500 -3.7800 0.0000 C 0 0 0 0 0 0 -0.1400 -4.6600 0.0000 C 0 0 0 0 0 0 0.8700 -4.6500 0.0000 C 0 0 0 0 0 0 1.3800 -3.7800 0.0000 C 0 0 0 0 0 0 2.0900 -1.6600 0.0000 C 0 0 0 0 0 0 3.0200 -1.3600 0.0000 N 0 0 0 0 0 0 1.2200 0.1100 0.0000 C 0 0 0 0 0 0 1.2200 1.0800 0.0000 C 0 0 0 0 0 0 0.3600 1.5700 0.0000 C 0 0 0 0 0 0 -0.4800 1.0800 0.0000 C 0 0 0 0 0 0 -0.4900 0.1100 0.0000 C 0 0 0 0 0 0 -1.3300 -0.3700 0.0000 C 0 0 0 0 0 0 -2.1600 0.1200 0.0000 C 0 0 0 0 0 0 -2.1600 1.0800 0.0000 C 0 0 0 0 0 0 -1.3300 1.5700 0.0000 C 0 0 0 0 0 0 -1.3200 2.5400 0.0000 O 0 0 0 0 0 0 -3.0200 0.6100 0.0000 C 0 0 0 0 0 0 -3.0200 -0.3700 0.0000 C 0 0 0 0 0 0 0.3500 3.1500 0.0000 C 0 0 0 0 0 0 -0.4600 3.7200 0.0000 C 0 0 0 0 0 0 -0.1700 4.6400 0.0000 C 0 0 0 0 0 0 0.8200 4.6600 0.0000 C 0 0 0 0 0 0 1.1300 3.7400 0.0000 S 0 0 0 0 0 0 -1.3800 3.4000 0.0000 C 0 0 0 0 0 0 2.0300 1.5700 0.0000 C 0 0 0 0 0 0 2.8500 2.0700 0.0000 N 0 0 0 0 0 0 2.0600 -0.3700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 17 1 0 2 3 2 0 2 6 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 3 0 13 14 2 0 13 33 1 0 14 15 1 0 14 31 1 0 15 16 1 0 15 25 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 23 1 0 19 24 1 0 20 21 1 0 21 22 2 0 25 26 2 0 25 29 1 0 26 27 1 0 26 30 1 0 27 28 2 0 28 29 1 0 31 32 3 0 M END > (1044) L332461 > (1044) C26H26N4OS2 > (1044) 474.650787353516 > (1044) > (1044) 14 > (1044) D > (1044) 2 > (1044) MyriaScreenII > (1044) http://myriascreen.com/ > (1044) N1(c2c(c3CCCCc3s2)C#N)C(=C(C#N)C(C2=C1CC(CC2=O)(C)C)c1c(ccs1)C)N > (1044) 2-[2-amino-3-cyano-7,7-dimethyl-4-(3-methyl(2-thienyl))-5-oxo-1,4,6,7,8-pentah ydroquinolyl]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile > (1044) 5 > (1044) 3 > (1044) 1 > (1044) -5.96799802780151 > (1044) 6.0637731552124 > (1044) 1 > (1044) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 0.3700 -0.1000 0.0000 N 0 0 0 0 0 0 0.3700 -1.1100 0.0000 C 0 0 0 0 0 0 1.1800 -1.7000 0.0000 C 0 0 0 0 0 0 0.8800 -2.6600 0.0000 C 0 0 0 0 0 0 -0.1500 -2.6600 0.0000 C 0 0 0 0 0 0 -0.4700 -1.7000 0.0000 S 0 0 0 0 0 0 -0.6500 -3.5500 0.0000 C 0 0 0 0 0 0 -0.1500 -4.4400 0.0000 C 0 0 0 0 0 0 0.8800 -4.4300 0.0000 C 0 0 0 0 0 0 1.4000 -3.5400 0.0000 C 0 0 0 0 0 0 2.1200 -1.3900 0.0000 C 0 0 0 0 0 0 3.0600 -1.0900 0.0000 N 0 0 0 0 0 0 1.2400 0.3900 0.0000 C 0 0 0 0 0 0 1.2400 1.3800 0.0000 C 0 0 0 0 0 0 0.3700 1.8700 0.0000 C 0 0 0 0 0 0 -0.4900 1.3800 0.0000 C 0 0 0 0 0 0 -0.4900 0.3900 0.0000 C 0 0 0 0 0 0 -1.3400 -0.1000 0.0000 C 0 0 0 0 0 0 -2.1900 0.4100 0.0000 C 0 0 0 0 0 0 -2.1900 1.3800 0.0000 C 0 0 0 0 0 0 -1.3400 1.8700 0.0000 C 0 0 0 0 0 0 -1.3400 2.8500 0.0000 O 0 0 0 0 0 0 -3.0600 -0.0800 0.0000 C 0 0 0 0 0 0 -3.0600 0.9000 0.0000 C 0 0 0 0 0 0 0.3500 2.8800 0.0000 C 0 0 0 0 0 0 1.1800 3.4700 0.0000 C 0 0 0 0 0 0 0.8700 4.4400 0.0000 S 0 0 0 0 0 0 -0.1500 4.4400 0.0000 C 0 0 0 0 0 0 -0.4600 3.4500 0.0000 C 0 0 0 0 0 0 2.0600 1.8800 0.0000 C 0 0 0 0 0 0 2.8900 2.3800 0.0000 N 0 0 0 0 0 0 2.0900 -0.1000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 17 1 0 2 3 2 0 2 6 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 3 0 13 14 2 0 13 32 1 0 14 15 1 0 14 30 1 0 15 16 1 0 15 25 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 23 1 0 19 24 1 0 20 21 1 0 21 22 2 0 25 26 2 0 25 29 1 0 26 27 1 0 27 28 1 0 28 29 2 0 30 31 3 0 M END > (1045) L332550 > (1045) C25H24N4OS2 > (1045) 460.623931884766 > (1045) > (1045) 14 > (1045) E > (1045) 2 > (1045) MyriaScreenII > (1045) http://myriascreen.com/ > (1045) N1(c2c(c3CCCCc3s2)C#N)C(=C(C#N)C(C2=C1CC(C)(C)CC2=O)c1cscc1)N > (1045) 2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(3-thienyl)-1,4,6,7,8-pentahydroquinol yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile > (1045) 5 > (1045) 4 > (1045) 1 > (1045) -5.73443078994751 > (1045) 5.55466413497925 > (1045) 1 > (1045) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.6900 -0.3200 0.0000 C 0 0 0 0 0 0 -1.5700 -0.8200 0.0000 C 0 0 0 0 0 0 -1.6600 -1.8300 0.0000 C 0 0 0 0 0 0 -2.6400 -2.0500 0.0000 N 0 0 0 0 0 0 -3.1400 -1.1700 0.0000 C 0 0 0 0 0 0 -2.4800 -0.4300 0.0000 C 0 0 0 0 0 0 -2.7800 0.5100 0.0000 C 0 0 0 0 0 0 -3.7600 0.7200 0.0000 C 0 0 0 0 0 0 -4.4200 -0.0200 0.0000 C 0 0 0 0 0 0 -4.1100 -0.9700 0.0000 C 0 0 0 0 0 0 -0.9100 -2.5000 0.0000 O 0 0 0 0 0 0 -0.6000 0.6700 0.0000 C 0 0 0 0 0 0 0.3800 0.8800 0.0000 N 0 0 0 0 0 0 0.8900 0.0100 0.0000 C 0 0 0 0 0 0 0.2100 -0.7300 0.0000 S 0 0 0 0 0 0 1.8800 -0.0800 0.0000 S 0 0 0 0 0 0 1.0900 1.5900 0.0000 C 0 0 0 0 0 0 2.0500 1.3400 0.0000 C 0 0 0 0 0 0 2.7600 2.0400 0.0000 C 0 0 0 0 0 0 3.7200 1.7800 0.0000 C 0 0 0 0 0 0 3.9800 0.8100 0.0000 O 0 0 0 0 0 0 4.4200 2.5000 0.0000 O 0 0 0 0 0 0 -1.3400 1.3400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 15 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 11 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 12 23 2 0 13 14 1 0 13 17 1 0 14 15 1 0 14 16 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 M END > (1046) L332690 > (1046) C15H12N2O4S2 > (1046) 348.403350830078 > (1046) > (1046) 14 > (1046) F > (1046) 2 > (1046) MyriaScreenII > (1046) http://myriascreen.com/ > (1046) C1(=C2\C(Nc3c2cccc3)=O)/C(N(CCCC(=O)O)C(S1)=S)=O > (1046) 4-[4-oxo-5-(2-oxo(1H-benzo[d]azolin-3-ylidene))-2-thioxo-1,3-thiazolidin-3-yl] butanoic acid > (1046) 6 > (1046) 4 > (1046) 5 > (1046) -3.68581891059875 > (1046) 1.4017767906189 > (1046) 4 > (1046) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 1.4200 1.0000 0.0000 N 0 0 0 0 0 0 1.9300 0.1300 0.0000 C 0 0 0 0 0 0 1.2500 -0.6200 0.0000 S 0 0 0 0 0 0 0.3400 -0.2100 0.0000 C 0 0 0 0 0 0 -0.5300 -0.7100 0.0000 C 0 0 0 0 0 0 -0.6300 -1.7000 0.0000 C 0 0 0 0 0 0 -1.6000 -1.9100 0.0000 N 0 0 0 0 0 0 -2.1100 -1.0500 0.0000 C 0 0 0 0 0 0 -1.4500 -0.3100 0.0000 C 0 0 0 0 0 0 -1.7500 0.6400 0.0000 C 0 0 0 0 0 0 -2.7300 0.8500 0.0000 C 0 0 0 0 0 0 -3.4000 0.0900 0.0000 C 0 0 0 0 0 0 -3.0800 -0.8500 0.0000 C 0 0 0 0 0 0 -2.0100 -2.8300 0.0000 C 0 0 0 0 0 0 -3.0100 -2.9400 0.0000 O 0 0 0 0 0 0 -1.4200 -3.6400 0.0000 C 0 0 0 0 0 0 0.1100 -2.3700 0.0000 O 0 0 0 0 0 0 0.4300 0.7900 0.0000 C 0 0 0 0 0 0 -0.3100 1.4500 0.0000 O 0 0 0 0 0 0 2.9300 0.0300 0.0000 S 0 0 0 0 0 0 1.8100 1.9200 0.0000 C 0 0 0 0 0 0 1.2200 2.7200 0.0000 C 0 0 0 0 0 0 0.2300 2.6000 0.0000 O 0 0 0 0 0 0 1.6100 3.6400 0.0000 O 0 0 0 0 0 0 2.8100 2.0300 0.0000 C 0 0 0 0 0 0 3.4000 1.2400 0.0000 C 0 0 0 0 0 0 3.2000 2.9500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 21 1 0 2 3 1 0 2 20 2 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 17 2 0 7 8 1 0 7 14 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 14 16 1 0 18 19 2 0 21 22 1 0 21 25 1 0 22 23 2 0 22 24 1 0 25 26 1 0 25 27 1 0 M END > (1047) L332720 > (1047) C18H16N2O5S2 > (1047) 404.467529296875 > (1047) > (1047) 14 > (1047) G > (1047) 2 > (1047) MyriaScreenII > (1047) http://myriascreen.com/ > (1047) N1(C(SC(=C2\C(N(C(=O)C)c3c2cccc3)=O)/C1=O)=S)C(C(=O)O)C(C)C > (1047) 2-[5-(1-acetyl-2-oxobenzo[d]azolin-3-ylidene)-4-oxo-2-thioxo(1,3-thiazolidin-3 -yl)]-3-methylbutanoic acid > (1047) 7 > (1047) 4 > (1047) 4 > (1047) -3.78591704368591 > (1047) 0.493456870317459 > (1047) 5 > (1047) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.5700 -0.8300 0.0000 C 0 0 0 0 0 0 -0.7000 -0.3200 0.0000 C 0 0 0 0 0 0 -0.6000 0.6700 0.0000 C 0 0 0 0 0 0 0.3800 0.8800 0.0000 N 0 0 0 0 0 0 0.8900 0.0100 0.0000 C 0 0 0 0 0 0 0.2100 -0.7300 0.0000 S 0 0 0 0 0 0 1.8800 -0.0900 0.0000 S 0 0 0 0 0 0 1.0900 1.5900 0.0000 C 0 0 0 0 0 0 2.0600 1.3300 0.0000 C 0 0 0 0 0 0 2.7600 2.0400 0.0000 C 0 0 0 0 0 0 3.7300 1.7800 0.0000 C 0 0 0 0 0 0 3.9800 0.8100 0.0000 O 0 0 0 0 0 0 4.4300 2.5000 0.0000 O 0 0 0 0 0 0 -1.3400 1.3400 0.0000 O 0 0 0 0 0 0 -1.6600 -1.8300 0.0000 C 0 0 0 0 0 0 -2.6400 -2.0400 0.0000 N 0 0 0 0 0 0 -3.1400 -1.1800 0.0000 C 0 0 0 0 0 0 -2.4800 -0.4400 0.0000 C 0 0 0 0 0 0 -2.7900 0.5100 0.0000 C 0 0 0 0 0 0 -3.7600 0.7200 0.0000 C 0 0 0 0 0 0 -4.4300 -0.0300 0.0000 C 0 0 0 0 0 0 -4.1200 -0.9700 0.0000 C 0 0 0 0 0 0 -4.0700 1.6700 0.0000 Br 0 0 0 0 0 0 -0.9100 -2.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 18 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 14 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 15 16 1 0 15 24 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (1048) L332771 > (1048) C15H11BrN2O4S2 > (1048) 427.299407958984 > (1048) > (1048) 14 > (1048) H > (1048) 2 > (1048) MyriaScreenII > (1048) http://myriascreen.com/ > (1048) C1(=C2\C(N(CCCC(=O)O)C(S2)=S)=O)/C(Nc2c1cc(cc2)Br)=O > (1048) 4-[5-(5-bromo-2-oxo(1H-benzo[d]azolin-3-ylidene))-4-oxo-2-thioxo-1,3-thiazolid in-3-yl]butanoic acid > (1048) 6 > (1048) 4 > (1048) 5 > (1048) -3.97984647750854 > (1048) 2.01886558532715 > (1048) 4 > (1048) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 0.4400 -0.8900 0.0000 C 0 0 0 0 0 0 -0.4400 -1.3900 0.0000 C 0 0 0 0 0 0 -0.5300 -2.4000 0.0000 C 0 0 0 0 0 0 -1.5100 -2.6100 0.0000 N 0 0 0 0 0 0 -2.0100 -1.7400 0.0000 C 0 0 0 0 0 0 -1.3500 -1.0000 0.0000 C 0 0 0 0 0 0 -1.6600 -0.0500 0.0000 C 0 0 0 0 0 0 -2.6400 0.1500 0.0000 C 0 0 0 0 0 0 -3.3000 -0.5900 0.0000 C 0 0 0 0 0 0 -2.9900 -1.5400 0.0000 C 0 0 0 0 0 0 0.2100 -3.0600 0.0000 O 0 0 0 0 0 0 0.5300 0.1000 0.0000 C 0 0 0 0 0 0 1.5100 0.3100 0.0000 N 0 0 0 0 0 0 2.0200 -0.5500 0.0000 C 0 0 0 0 0 0 1.3500 -1.3000 0.0000 S 0 0 0 0 0 0 3.0200 -0.6500 0.0000 S 0 0 0 0 0 0 1.9100 1.2400 0.0000 C 0 0 0 0 0 0 2.9000 1.3500 0.0000 C 0 0 0 0 0 0 3.3000 2.2600 0.0000 C 0 0 0 0 0 0 2.7000 3.0600 0.0000 C 0 0 0 0 0 0 1.7100 2.9500 0.0000 C 0 0 0 0 0 0 1.3200 2.0400 0.0000 C 0 0 0 0 0 0 -0.2100 0.7700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 15 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 11 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 12 23 2 0 13 14 1 0 13 17 1 0 14 15 1 0 14 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (1049) L334782 > (1049) C17H10N2O2S2 > (1049) 338.410675048828 > (1049) > (1049) 14 > (1049) A > (1049) 3 > (1049) MyriaScreenII > (1049) http://myriascreen.com/ > (1049) C1(=C2\C(Nc3c2cccc3)=O)/C(N(c2ccccc2)C(S1)=S)=O > (1049) 5-(2-oxo(1H-benzo[d]azolin-3-ylidene))-3-phenyl-2-thioxo-1,3-thiazolidin-4-one > (1049) 4 > (1049) 4 > (1049) 0 > (1049) -4.29276609420776 > (1049) 2.87083983421326 > (1049) 2 > (1049) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.2800 -0.4100 0.0000 C 0 0 0 0 0 0 0.5800 0.0900 0.0000 C 0 0 0 0 0 0 0.6800 1.0800 0.0000 C 0 0 0 0 0 0 1.6600 1.2900 0.0000 N 0 0 0 0 0 0 2.1600 0.4300 0.0000 C 0 0 0 0 0 0 1.4900 -0.3100 0.0000 S 0 0 0 0 0 0 3.1600 0.3300 0.0000 O 0 0 0 0 0 0 -0.0700 1.7500 0.0000 O 0 0 0 0 0 0 -0.3800 -1.4100 0.0000 C 0 0 0 0 0 0 -1.3600 -1.6300 0.0000 N 0 0 0 0 0 0 -1.8600 -0.7600 0.0000 C 0 0 0 0 0 0 -1.2000 -0.0200 0.0000 C 0 0 0 0 0 0 -1.5000 0.9300 0.0000 C 0 0 0 0 0 0 -2.4800 1.1300 0.0000 C 0 0 0 0 0 0 -3.1600 0.3900 0.0000 C 0 0 0 0 0 0 -2.8400 -0.5600 0.0000 C 0 0 0 0 0 0 -2.8000 2.0800 0.0000 Br 0 0 0 0 0 0 0.3600 -2.0800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 9 1 0 1 12 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 8 2 0 4 5 1 0 5 6 1 0 5 7 2 0 9 10 1 0 9 18 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (1050) L334839 > (1050) C11H5BrN2O3S > (1050) 325.142395019531 > (1050) > (1050) 14 > (1050) B > (1050) 3 > (1050) MyriaScreenII > (1050) http://myriascreen.com/ > (1050) C1(=C2\C(NC(S2)=O)=O)/C(Nc2c1cc(cc2)Br)=O > (1050) 5-(5-bromo-2-oxo-1H-benzo[d]azolin-3-ylidene)-1,3-thiazolidine-2,4-dione > (1050) 5 > (1050) 4 > (1050) 0 > (1050) -3.09844136238098 > (1050) 0.624835133552551 > (1050) 3 > (1050) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.9300 0.3200 0.0000 N 0 0 0 0 0 0 1.4200 -0.5400 0.0000 C 0 0 0 0 0 0 0.7600 -1.2900 0.0000 S 0 0 0 0 0 0 -0.1500 -0.8800 0.0000 C 0 0 0 0 0 0 -1.0200 -1.3800 0.0000 C 0 0 0 0 0 0 -1.1200 -2.3900 0.0000 C 0 0 0 0 0 0 -2.1000 -2.6100 0.0000 N 0 0 0 0 0 0 -2.6100 -1.7300 0.0000 C 0 0 0 0 0 0 -1.9400 -0.9900 0.0000 C 0 0 0 0 0 0 -2.2500 -0.0400 0.0000 C 0 0 0 0 0 0 -3.2300 0.1600 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5800 0.0000 C 0 0 0 0 0 0 -3.5800 -1.5400 0.0000 C 0 0 0 0 0 0 -0.3700 -3.0600 0.0000 O 0 0 0 0 0 0 -0.0600 0.1100 0.0000 C 0 0 0 0 0 0 -0.8000 0.7800 0.0000 O 0 0 0 0 0 0 2.4200 -0.6400 0.0000 S 0 0 0 0 0 0 1.3300 1.2300 0.0000 C 0 0 0 0 0 0 2.3200 1.3400 0.0000 C 0 0 0 0 0 0 2.9000 0.5300 0.0000 O 0 0 0 0 0 0 3.9000 0.6400 0.0000 C 0 0 0 0 0 0 2.7200 2.2600 0.0000 C 0 0 0 0 0 0 2.1300 3.0600 0.0000 C 0 0 0 0 0 0 1.1400 2.9500 0.0000 C 0 0 0 0 0 0 0.7400 2.0300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 14 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 2 0 18 19 2 0 18 25 1 0 19 20 1 0 19 22 1 0 20 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (1051) L334936 > (1051) C18H12N2O3S2 > (1051) 368.436950683594 > (1051) > (1051) 14 > (1051) C > (1051) 3 > (1051) MyriaScreenII > (1051) http://myriascreen.com/ > (1051) N1(C(SC(/C1=O)=C1\C(Nc2c1cccc2)=O)=S)c1c(OC)cccc1 > (1051) 3-(2-methoxyphenyl)-5-(2-oxo(1H-benzo[d]azolin-3-ylidene))-2-thioxo-1,3-thiazo lidin-4-one > (1051) 5 > (1051) 4 > (1051) 1 > (1051) -4.41080474853516 > (1051) 2.89644479751587 > (1051) 3 > (1051) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.6600 0.3800 0.0000 N 0 0 0 0 0 0 2.1700 -0.4900 0.0000 C 0 0 0 0 0 0 1.5000 -1.2400 0.0000 S 0 0 0 0 0 0 0.5800 -0.8300 0.0000 C 0 0 0 0 0 0 -0.2800 -1.3300 0.0000 C 0 0 0 0 0 0 -0.3800 -2.3400 0.0000 C 0 0 0 0 0 0 -1.3700 -2.5500 0.0000 N 0 0 0 0 0 0 -1.8600 -1.6800 0.0000 C 0 0 0 0 0 0 -1.2000 -0.9400 0.0000 C 0 0 0 0 0 0 -1.5100 0.0100 0.0000 C 0 0 0 0 0 0 -2.4900 0.2100 0.0000 C 0 0 0 0 0 0 -3.1600 -0.5400 0.0000 C 0 0 0 0 0 0 -2.8400 -1.4800 0.0000 C 0 0 0 0 0 0 0.3600 -3.0000 0.0000 O 0 0 0 0 0 0 0.6800 0.1700 0.0000 C 0 0 0 0 0 0 -0.0700 0.8300 0.0000 O 0 0 0 0 0 0 3.1600 -0.5900 0.0000 S 0 0 0 0 0 0 2.0600 1.2800 0.0000 C 0 0 0 0 0 0 1.4700 2.0900 0.0000 C 0 0 0 0 0 0 0.4900 1.9800 0.0000 O 0 0 0 0 0 0 1.8800 3.0000 0.0000 O 0 0 0 0 0 0 3.0600 1.3900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 14 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 2 0 18 19 1 0 18 22 1 0 19 20 2 0 19 21 1 0 M END > (1052) L334952 > (1052) C14H10N2O4S2 > (1052) 334.37646484375 > (1052) > (1052) 14 > (1052) D > (1052) 3 > (1052) MyriaScreenII > (1052) http://myriascreen.com/ > (1052) N1(C(SC(/C1=O)=C1\C(Nc2c1cccc2)=O)=S)C(C(=O)O)C > (1052) 2-[4-oxo-5-(2-oxo(1H-benzo[d]azolin-3-ylidene))-2-thioxo-1,3-thiazolidin-3-yl] propanoic acid > (1052) 6 > (1052) 4 > (1052) 3 > (1052) -3.41364145278931 > (1052) 0.898177087306976 > (1052) 4 > (1052) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 1.4200 0.3200 0.0000 N 0 0 0 0 0 0 1.9200 -0.5400 0.0000 C 0 0 0 0 0 0 1.2600 -1.2900 0.0000 S 0 0 0 0 0 0 0.3400 -0.8800 0.0000 C 0 0 0 0 0 0 -0.5300 -1.3800 0.0000 C 0 0 0 0 0 0 -0.6200 -2.3900 0.0000 C 0 0 0 0 0 0 -1.6000 -2.6100 0.0000 N 0 0 0 0 0 0 -2.1100 -1.7300 0.0000 C 0 0 0 0 0 0 -1.4500 -0.9900 0.0000 C 0 0 0 0 0 0 -1.7500 -0.0400 0.0000 C 0 0 0 0 0 0 -2.7300 0.1600 0.0000 C 0 0 0 0 0 0 -3.4000 -0.5800 0.0000 C 0 0 0 0 0 0 -3.0800 -1.5400 0.0000 C 0 0 0 0 0 0 0.1200 -3.0600 0.0000 O 0 0 0 0 0 0 0.4400 0.1100 0.0000 C 0 0 0 0 0 0 -0.3000 0.7800 0.0000 O 0 0 0 0 0 0 2.9200 -0.6400 0.0000 S 0 0 0 0 0 0 1.8200 1.2300 0.0000 C 0 0 0 0 0 0 2.8100 1.3400 0.0000 C 0 0 0 0 0 0 3.4000 0.5300 0.0000 Br 0 0 0 0 0 0 3.2200 2.2600 0.0000 C 0 0 0 0 0 0 2.6300 3.0600 0.0000 C 0 0 0 0 0 0 1.6300 2.9500 0.0000 C 0 0 0 0 0 0 1.2400 2.0300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 14 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 2 0 18 19 2 0 18 24 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (1053) L335053 > (1053) C17H9BrN2O2S2 > (1053) 417.306732177734 > (1053) > (1053) 14 > (1053) E > (1053) 3 > (1053) MyriaScreenII > (1053) http://myriascreen.com/ > (1053) N1(C(SC(/C1=O)=C1\C(Nc2c1cccc2)=O)=S)c1c(Br)cccc1 > (1053) 3-(2-bromophenyl)-5-(2-oxo(1H-benzo[d]azolin-3-ylidene))-2-thioxo-1,3-thiazoli din-4-one > (1053) 4 > (1053) 4 > (1053) 0 > (1053) -4.63061618804932 > (1053) 3.63860106468201 > (1053) 2 > (1053) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 1.0100 0.3200 0.0000 N 0 0 0 0 0 0 1.5200 -0.5500 0.0000 C 0 0 0 0 0 0 0.8500 -1.2900 0.0000 S 0 0 0 0 0 0 -0.0600 -0.8800 0.0000 C 0 0 0 0 0 0 -0.9400 -1.3800 0.0000 C 0 0 0 0 0 0 -1.0300 -2.3900 0.0000 C 0 0 0 0 0 0 -2.0100 -2.6100 0.0000 N 0 0 0 0 0 0 -2.5100 -1.7400 0.0000 C 0 0 0 0 0 0 -1.8500 -0.9900 0.0000 C 0 0 0 0 0 0 -2.1600 -0.0500 0.0000 C 0 0 0 0 0 0 -3.1400 0.1600 0.0000 C 0 0 0 0 0 0 -3.8100 -0.5900 0.0000 C 0 0 0 0 0 0 -3.4900 -1.5300 0.0000 C 0 0 0 0 0 0 -3.4500 1.1100 0.0000 Br 0 0 0 0 0 0 -0.2900 -3.0600 0.0000 O 0 0 0 0 0 0 0.0300 0.1100 0.0000 C 0 0 0 0 0 0 -0.7100 0.7800 0.0000 O 0 0 0 0 0 0 2.5200 -0.6400 0.0000 S 0 0 0 0 0 0 1.4200 1.2300 0.0000 C 0 0 0 0 0 0 2.4100 1.3400 0.0000 C 0 0 0 0 0 0 2.8100 2.2500 0.0000 C 0 0 0 0 0 0 3.8100 2.3500 0.0000 Cl 0 0 0 0 0 0 2.2200 3.0600 0.0000 C 0 0 0 0 0 0 1.2200 2.9400 0.0000 C 0 0 0 0 0 0 0.8300 2.0300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 19 1 0 2 3 1 0 2 18 2 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 15 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 2 0 19 20 2 0 19 25 1 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 M END > (1054) L335061 > (1054) C17H8BrClN2O2S2 > (1054) 451.751495361328 > (1054) > (1054) 14 > (1054) F > (1054) 3 > (1054) MyriaScreenII > (1054) http://myriascreen.com/ > (1054) N1(C(SC(=C2\C(Nc3c2cc(cc3)Br)=O)/C1=O)=S)c1cc(Cl)ccc1 > (1054) 5-(5-bromo-2-oxo(1H-benzo[d]azolin-3-ylidene))-3-(3-chlorophenyl)-2-thioxo-1,3 -thiazolidin-4-one > (1054) 4 > (1054) 4 > (1054) 0 > (1054) -4.84733009338379 > (1054) 4.08631134033203 > (1054) 2 > (1054) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 1.5100 -0.1300 0.0000 N 0 0 0 0 0 0 2.0100 -1.0000 0.0000 C 0 0 0 0 0 0 1.3500 -1.7500 0.0000 S 0 0 0 0 0 0 0.4400 -1.3400 0.0000 C 0 0 0 0 0 0 -0.4400 -1.8400 0.0000 C 0 0 0 0 0 0 -0.5300 -2.8500 0.0000 C 0 0 0 0 0 0 -1.5100 -3.0600 0.0000 N 0 0 0 0 0 0 -2.0200 -2.1900 0.0000 C 0 0 0 0 0 0 -1.3600 -1.4400 0.0000 C 0 0 0 0 0 0 -1.6600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6400 -0.2900 0.0000 C 0 0 0 0 0 0 -3.3100 -1.0500 0.0000 C 0 0 0 0 0 0 -2.9900 -1.9900 0.0000 C 0 0 0 0 0 0 0.2100 -3.5100 0.0000 O 0 0 0 0 0 0 0.5300 -0.3400 0.0000 C 0 0 0 0 0 0 -0.2100 0.3200 0.0000 O 0 0 0 0 0 0 3.0100 -1.1000 0.0000 S 0 0 0 0 0 0 1.9200 0.7800 0.0000 C 0 0 0 0 0 0 2.9000 0.8800 0.0000 C 0 0 0 0 0 0 3.3100 1.8000 0.0000 C 0 0 0 0 0 0 2.7200 2.6100 0.0000 C 0 0 0 0 0 0 1.7300 2.4900 0.0000 C 0 0 0 0 0 0 1.3300 1.5800 0.0000 C 0 0 0 0 0 0 3.1300 3.5100 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 14 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (1055) L335126 > (1055) C17H9FN2O2S2 > (1055) 356.401153564453 > (1055) > (1055) 14 > (1055) G > (1055) 3 > (1055) MyriaScreenII > (1055) http://myriascreen.com/ > (1055) N1(C(SC(/C1=O)=C1\C(Nc2c1cccc2)=O)=S)c1ccc(cc1)F > (1055) 3-(4-fluorophenyl)-5-(2-oxo(1H-benzo[d]azolin-3-ylidene))-2-thioxo-1,3-thiazol idin-4-one > (1055) 4 > (1055) 4 > (1055) 0 > (1055) -4.33293581008911 > (1055) 2.97437477111816 > (1055) 2 > (1055) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.4400 -1.8500 0.0000 C 0 0 0 0 0 0 0.4400 -1.3400 0.0000 C 0 0 0 0 0 0 0.5300 -0.3500 0.0000 C 0 0 0 0 0 0 1.5100 -0.1400 0.0000 N 0 0 0 0 0 0 2.0200 -1.0100 0.0000 C 0 0 0 0 0 0 1.3500 -1.7500 0.0000 S 0 0 0 0 0 0 3.0200 -1.1100 0.0000 S 0 0 0 0 0 0 1.9200 0.7800 0.0000 C 0 0 0 0 0 0 2.9100 0.8800 0.0000 C 0 0 0 0 0 0 3.3100 1.7900 0.0000 C 0 0 0 0 0 0 2.7200 2.6000 0.0000 C 0 0 0 0 0 0 1.7200 2.4900 0.0000 C 0 0 0 0 0 0 1.3300 1.5800 0.0000 C 0 0 0 0 0 0 3.1300 3.5100 0.0000 O 0 0 0 0 0 0 -0.2100 0.3200 0.0000 O 0 0 0 0 0 0 -0.5300 -2.8500 0.0000 C 0 0 0 0 0 0 -1.5100 -3.0700 0.0000 N 0 0 0 0 0 0 -2.0200 -2.2000 0.0000 C 0 0 0 0 0 0 -1.3500 -1.4500 0.0000 C 0 0 0 0 0 0 -1.6600 -0.5100 0.0000 C 0 0 0 0 0 0 -2.6500 -0.2900 0.0000 C 0 0 0 0 0 0 -3.3100 -1.0500 0.0000 C 0 0 0 0 0 0 -2.9900 -2.0000 0.0000 C 0 0 0 0 0 0 -2.9500 0.6500 0.0000 Br 0 0 0 0 0 0 0.2100 -3.5100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 16 1 0 1 19 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 15 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 1 0 16 25 2 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (1056) L335355 > (1056) C17H9BrN2O3S2 > (1056) 433.30615234375 > (1056) > (1056) 14 > (1056) H > (1056) 3 > (1056) MyriaScreenII > (1056) http://myriascreen.com/ > (1056) C1(=C2\C(N(c3ccc(cc3)O)C(S2)=S)=O)/C(Nc2c1cc(cc2)Br)=O > (1056) 5-(5-bromo-2-oxo(1H-benzo[d]azolin-3-ylidene))-3-(4-hydroxyphenyl)-2-thioxo-1, 3-thiazolidin-4-one > (1056) 5 > (1056) 4 > (1056) 1 > (1056) -4.3045449256897 > (1056) 2.88769054412842 > (1056) 3 > (1056) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.4400 -1.8500 0.0000 C 0 0 0 0 0 0 0.4400 -1.3400 0.0000 C 0 0 0 0 0 0 0.5300 -0.3500 0.0000 C 0 0 0 0 0 0 1.5100 -0.1400 0.0000 N 0 0 0 0 0 0 2.0200 -1.0100 0.0000 C 0 0 0 0 0 0 1.3500 -1.7500 0.0000 S 0 0 0 0 0 0 3.0200 -1.1100 0.0000 O 0 0 0 0 0 0 1.9200 0.7800 0.0000 C 0 0 0 0 0 0 2.9100 0.8800 0.0000 C 0 0 0 0 0 0 3.3100 1.7900 0.0000 C 0 0 0 0 0 0 2.7200 2.6000 0.0000 C 0 0 0 0 0 0 1.7200 2.4900 0.0000 C 0 0 0 0 0 0 1.3300 1.5800 0.0000 C 0 0 0 0 0 0 3.1300 3.5100 0.0000 O 0 0 0 0 0 0 -0.2100 0.3100 0.0000 O 0 0 0 0 0 0 -0.5300 -2.8500 0.0000 C 0 0 0 0 0 0 -1.5100 -3.0700 0.0000 N 0 0 0 0 0 0 -2.0200 -2.2000 0.0000 C 0 0 0 0 0 0 -1.3500 -1.4500 0.0000 C 0 0 0 0 0 0 -1.6600 -0.5100 0.0000 C 0 0 0 0 0 0 -2.6500 -0.2900 0.0000 C 0 0 0 0 0 0 -3.3100 -1.0500 0.0000 C 0 0 0 0 0 0 -2.9900 -2.0000 0.0000 C 0 0 0 0 0 0 -2.9500 0.6500 0.0000 Br 0 0 0 0 0 0 0.2100 -3.5100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 16 1 0 1 19 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 15 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 1 0 16 25 2 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (1057) L335460 > (1057) C17H9BrN2O4S > (1057) 417.239532470703 > (1057) > (1057) 14 > (1057) A > (1057) 4 > (1057) MyriaScreenII > (1057) http://myriascreen.com/ > (1057) C1(=C2\C(N(c3ccc(cc3)O)C(S2)=O)=O)/C(Nc2c1cc(cc2)Br)=O > (1057) 5-(5-bromo-2-oxo(1H-benzo[d]azolin-3-ylidene))-3-(4-hydroxyphenyl)-1,3-thiazol idine-2,4-dione > (1057) 6 > (1057) 4 > (1057) 1 > (1057) -3.98586416244507 > (1057) 2.11739349365234 > (1057) 4 > (1057) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 1.0200 0.3200 0.0000 N 0 0 0 0 0 0 0.0400 0.1100 0.0000 C 0 0 0 0 0 0 -0.0600 -0.8800 0.0000 C 0 0 0 0 0 0 -0.9300 -1.3800 0.0000 C 0 0 0 0 0 0 -1.0300 -2.3900 0.0000 C 0 0 0 0 0 0 -2.0100 -2.6100 0.0000 N 0 0 0 0 0 0 -2.5200 -1.7400 0.0000 C 0 0 0 0 0 0 -1.8500 -0.9900 0.0000 C 0 0 0 0 0 0 -2.1600 -0.0500 0.0000 C 0 0 0 0 0 0 -3.1400 0.1600 0.0000 C 0 0 0 0 0 0 -3.8100 -0.5900 0.0000 C 0 0 0 0 0 0 -3.4900 -1.5300 0.0000 C 0 0 0 0 0 0 -0.2800 -3.0600 0.0000 O 0 0 0 0 0 0 0.8500 -1.2900 0.0000 S 0 0 0 0 0 0 1.5200 -0.5500 0.0000 C 0 0 0 0 0 0 2.5100 -0.6400 0.0000 O 0 0 0 0 0 0 -0.7100 0.7800 0.0000 O 0 0 0 0 0 0 1.4200 1.2300 0.0000 C 0 0 0 0 0 0 2.4100 1.3400 0.0000 C 0 0 0 0 0 0 2.8100 2.2500 0.0000 C 0 0 0 0 0 0 3.8100 2.3500 0.0000 O 0 0 0 0 0 0 2.2300 3.0600 0.0000 C 0 0 0 0 0 0 1.2300 2.9400 0.0000 C 0 0 0 0 0 0 0.8300 2.0300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 2 0 3 14 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 13 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 15 16 2 0 18 19 2 0 18 24 1 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 23 24 2 0 M END > (1058) L335479 > (1058) C17H10N2O4S > (1058) 338.343475341797 > (1058) > (1058) 14 > (1058) B > (1058) 4 > (1058) MyriaScreenII > (1058) http://myriascreen.com/ > (1058) N1(C(/C(=C2\C(Nc3c2cccc3)=O)SC1=O)=O)c1cc(O)ccc1 > (1058) 3-(3-hydroxyphenyl)-5-(2-oxo(1H-benzo[d]azolin-3-ylidene))-1,3-thiazolidine-2, 4-dione > (1058) 6 > (1058) 4 > (1058) 1 > (1058) -3.5951361656189 > (1058) 1.16103506088257 > (1058) 4 > (1058) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -1.2800 -0.4100 0.0000 C 0 0 0 0 0 0 -0.4000 0.0900 0.0000 C 0 0 0 0 0 0 0.5100 -0.3200 0.0000 S 0 0 0 0 0 0 1.1800 0.4300 0.0000 C 0 0 0 0 0 0 0.6700 1.3000 0.0000 N 0 0 0 0 0 0 -0.3100 1.0900 0.0000 C 0 0 0 0 0 0 -1.0500 1.7500 0.0000 O 0 0 0 0 0 0 2.1700 0.3300 0.0000 N 0 0 0 0 0 0 2.5800 -0.5800 0.0000 C 0 0 0 0 0 0 3.5600 -0.6800 0.0000 C 0 0 0 0 0 0 4.1500 0.1200 0.0000 O 0 0 0 0 0 0 3.7400 1.0300 0.0000 C 0 0 0 0 0 0 2.7500 1.1400 0.0000 C 0 0 0 0 0 0 -1.3700 -1.4200 0.0000 C 0 0 0 0 0 0 -2.3500 -1.6300 0.0000 N 0 0 0 0 0 0 -2.8600 -0.7700 0.0000 C 0 0 0 0 0 0 -2.1900 -0.0200 0.0000 C 0 0 0 0 0 0 -2.5000 0.9300 0.0000 C 0 0 0 0 0 0 -3.4800 1.1300 0.0000 C 0 0 0 0 0 0 -4.1500 0.3800 0.0000 C 0 0 0 0 0 0 -3.8300 -0.5600 0.0000 C 0 0 0 0 0 0 -3.7900 2.0900 0.0000 Br 0 0 0 0 0 0 -0.6300 -2.0900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 14 1 0 1 17 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 14 23 2 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (1059) L335576 > (1059) C15H12BrN3O3S > (1059) 394.248687744141 > (1059) > (1059) 14 > (1059) C > (1059) 4 > (1059) MyriaScreenII > (1059) http://myriascreen.com/ > (1059) C1(=C2/SC(N3CCOCC3)=NC2=O)/C(Nc2c1cc(cc2)Br)=O > (1059) 5-(5-bromo-2-oxo(1H-benzo[d]azolin-3-ylidene))-2-morpholin-4-yl-1,3-thiazolin- 4-one > (1059) 6 > (1059) 4 > (1059) 0 > (1059) -4.41734647750854 > (1059) 3.43635368347168 > (1059) 3 > (1059) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -0.2800 -0.2400 0.0000 C 0 0 0 0 0 0 0.5900 0.2600 0.0000 C 0 0 0 0 0 0 0.6800 1.2500 0.0000 C 0 0 0 0 0 0 1.6600 1.4600 0.0000 N 0 0 0 0 0 0 2.1600 0.6000 0.0000 C 0 0 0 0 0 0 1.5000 -0.1500 0.0000 S 0 0 0 0 0 0 3.1500 0.5000 0.0000 O 0 0 0 0 0 0 -0.0600 1.9100 0.0000 O 0 0 0 0 0 0 -0.3800 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3700 -1.4700 0.0000 N 0 0 0 0 0 0 -1.8700 -0.5900 0.0000 C 0 0 0 0 0 0 -1.2000 0.1500 0.0000 C 0 0 0 0 0 0 -1.5100 1.1000 0.0000 C 0 0 0 0 0 0 -2.4900 1.3000 0.0000 C 0 0 0 0 0 0 -3.1500 0.5600 0.0000 C 0 0 0 0 0 0 -2.8400 -0.3900 0.0000 C 0 0 0 0 0 0 0.3600 -1.9100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 9 1 0 1 12 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 8 2 0 4 5 1 0 5 6 1 0 5 7 2 0 9 10 1 0 9 17 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (1060) L335592 > (1060) C11H6N2O3S > (1060) 246.246322631836 > (1060) > (1060) 14 > (1060) D > (1060) 4 > (1060) MyriaScreenII > (1060) http://myriascreen.com/ > (1060) C1(=C2\C(NC(S2)=O)=O)/C(Nc2c1cccc2)=O > (1060) 5-(2-oxo-1H-benzo[d]azolin-3-ylidene)-1,3-thiazolidine-2,4-dione > (1060) 5 > (1060) 4 > (1060) 0 > (1060) -2.80472993850708 > (1060) 8.06482881307602E-03 > (1060) 3 > (1060) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -1.9800 -0.3800 0.0000 C 0 0 0 0 0 0 -1.0100 -0.0900 0.0000 C 0 0 0 0 0 0 -0.6800 0.8600 0.0000 C 0 0 0 0 0 0 0.3200 0.8500 0.0000 N 0 0 0 0 0 0 0.6100 -0.1200 0.0000 C 0 0 0 0 0 0 -0.2100 -0.6800 0.0000 S 0 0 0 0 0 0 1.5600 -0.4500 0.0000 N 0 0 0 0 0 0 2.3100 0.2000 0.0000 C 0 0 0 0 0 0 3.2500 -0.1300 0.0000 C 0 0 0 0 0 0 4.0200 0.5200 0.0000 C 0 0 0 0 0 0 3.8300 1.5000 0.0000 C 0 0 0 0 0 0 2.8800 1.8300 0.0000 C 0 0 0 0 0 0 2.1300 1.1800 0.0000 C 0 0 0 0 0 0 4.5800 2.1500 0.0000 Cl 0 0 0 0 0 0 3.4400 -1.1200 0.0000 Cl 0 0 0 0 0 0 -1.2500 1.6800 0.0000 O 0 0 0 0 0 0 -2.3000 -1.3300 0.0000 C 0 0 0 0 0 0 -3.3100 -1.3000 0.0000 N 0 0 0 0 0 0 -3.5900 -0.3500 0.0000 C 0 0 0 0 0 0 -2.7800 0.2200 0.0000 C 0 0 0 0 0 0 -2.8500 1.2200 0.0000 C 0 0 0 0 0 0 -3.7600 1.6400 0.0000 C 0 0 0 0 0 0 -4.5800 1.0700 0.0000 C 0 0 0 0 0 0 -4.4900 0.0700 0.0000 C 0 0 0 0 0 0 -1.7400 -2.1500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 17 1 0 1 20 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 16 2 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 15 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 17 18 1 0 17 25 2 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (1061) L339075 > (1061) C17H9Cl2N3O2S > (1061) 390.248870849609 > (1061) > (1061) 14 > (1061) E > (1061) 4 > (1061) MyriaScreenII > (1061) http://myriascreen.com/ > (1061) C1(=C2\C(N=C(S2)Nc2c(cc(cc2)Cl)Cl)=O)/C(Nc2c1cccc2)=O > (1061) 2-[(2,4-dichlorophenyl)amino]-5-(2-oxo(1H-benzo[d]azolin-3-ylidene))-1,3-thiaz olin-4-one > (1061) 5 > (1061) 4 > (1061) 0 > (1061) -5.04032707214355 > (1061) 5.41570329666138 > (1061) 2 > (1061) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 1.3600 0.2500 0.0000 N 0 0 0 0 0 0 1.6500 -0.7200 0.0000 C 0 0 0 0 0 0 0.8300 -1.2900 0.0000 S 0 0 0 0 0 0 0.0300 -0.6900 0.0000 C 0 0 0 0 0 0 -0.9400 -0.9800 0.0000 C 0 0 0 0 0 0 -1.2700 -1.9400 0.0000 C 0 0 0 0 0 0 -2.2700 -1.9100 0.0000 N 0 0 0 0 0 0 -2.5500 -0.9500 0.0000 C 0 0 0 0 0 0 -1.7400 -0.3800 0.0000 C 0 0 0 0 0 0 -1.8100 0.6200 0.0000 C 0 0 0 0 0 0 -2.7200 1.0400 0.0000 C 0 0 0 0 0 0 -3.5500 0.4700 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5300 0.0000 C 0 0 0 0 0 0 -0.6900 -2.7500 0.0000 O 0 0 0 0 0 0 0.3600 0.2600 0.0000 C 0 0 0 0 0 0 -0.2100 1.0800 0.0000 O 0 0 0 0 0 0 2.5900 -1.0400 0.0000 S 0 0 0 0 0 0 1.9600 1.0400 0.0000 C 0 0 0 0 0 0 2.9500 0.9100 0.0000 C 0 0 0 0 0 0 3.3300 0.0000 0.0000 F 0 0 0 0 0 0 3.5500 1.7100 0.0000 C 0 0 0 0 0 0 3.1600 2.6300 0.0000 C 0 0 0 0 0 0 2.1600 2.7500 0.0000 C 0 0 0 0 0 0 1.5700 1.9500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 14 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 2 0 18 19 2 0 18 24 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (1062) L339121 > (1062) C17H9FN2O2S2 > (1062) 356.401153564453 > (1062) > (1062) 14 > (1062) F > (1062) 4 > (1062) MyriaScreenII > (1062) http://myriascreen.com/ > (1062) N1(C(SC(/C1=O)=C1\C(Nc2c1cccc2)=O)=S)c1c(F)cccc1 > (1062) 3-(2-fluorophenyl)-5-(2-oxo(1H-benzo[d]azolin-3-ylidene))-2-thioxo-1,3-thiazol idin-4-one > (1062) 4 > (1062) 4 > (1062) 0 > (1062) -4.33056259155273 > (1062) 2.96608424186707 > (1062) 2 > (1062) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 39 0 0 0 0 0 0 0 0999 V2000 0.3400 -0.2600 0.0000 C 0 0 0 0 0 0 0.3400 -1.2600 0.0000 C 0 0 0 0 0 0 -0.5300 -1.7600 0.0000 N 0 0 0 0 0 0 -1.3900 -1.2600 0.0000 C 0 0 0 0 0 0 -1.3900 -0.2600 0.0000 N 0 0 0 0 0 0 -0.5300 0.2500 0.0000 C 0 0 0 0 0 0 -1.4000 0.7400 0.0000 C 0 0 0 0 0 0 -1.4000 1.7500 0.0000 C 0 0 0 0 0 0 -2.2700 2.2500 0.0000 C 0 0 0 0 0 0 -3.1500 1.7400 0.0000 C 0 0 0 0 0 0 -3.1500 0.7300 0.0000 C 0 0 0 0 0 0 -2.2700 0.2300 0.0000 C 0 0 0 0 0 0 -4.0100 2.2500 0.0000 F 0 0 0 0 0 0 -2.3400 0.0400 0.0000 N 0 0 0 0 0 0 -2.9300 -0.7600 0.0000 C 0 0 0 0 0 0 -2.3400 -1.5600 0.0000 N 0 0 0 0 0 0 1.2100 -1.7500 0.0000 C 0 0 0 0 0 0 2.0700 -1.2600 0.0000 C 0 0 0 0 0 0 2.0700 -0.2600 0.0000 O 0 0 0 0 0 0 1.2100 0.2500 0.0000 C 0 0 0 0 0 0 2.0700 0.7500 0.0000 C 0 0 0 0 0 0 2.0600 1.7500 0.0000 C 0 0 0 0 0 0 2.9300 2.2600 0.0000 C 0 0 0 0 0 0 3.8000 1.7700 0.0000 C 0 0 0 0 0 0 3.8000 0.7600 0.0000 C 0 0 0 0 0 0 2.9300 0.2600 0.0000 C 0 0 0 0 0 0 4.6600 2.2700 0.0000 O 0 0 0 0 0 0 4.6500 3.2700 0.0000 C 0 0 0 0 0 0 2.9300 -1.7600 0.0000 C 0 0 0 0 0 0 2.9300 -2.7400 0.0000 C 0 0 0 0 0 0 2.0600 -3.2400 0.0000 C 0 0 0 0 0 0 1.2100 -2.7400 0.0000 C 0 0 0 0 0 0 2.0600 -4.2300 0.0000 O 0 0 0 0 0 0 1.1900 -4.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 14 15 2 0 15 16 1 0 17 18 2 0 17 32 1 0 18 19 1 0 18 29 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 27 28 1 0 29 30 2 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 M END > (1063) L341525 > (1063) C26H21FN4O3 > (1063) 456.476318359375 > (1063) > (1063) 14 > (1063) G > (1063) 4 > (1063) MyriaScreenII > (1063) http://myriascreen.com/ > (1063) C12=C(Nc3n(C1c1ccc(cc1)F)ncn3)c1cc(OC)ccc1OC2c1ccc(cc1)OC > (1063) 1-[7-(4-fluorophenyl)-2-methoxy(7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazo lo[1,5-a]pyrimidin-6-yl)]-4-methoxybenzene > (1063) 7 > (1063) 4 > (1063) 1 > (1063) -5.66182708740234 > (1063) 5.47846364974976 > (1063) 3 > (1063) 1 $$$$ 12131116032D http://www.chemnavigator.com 36 41 0 0 0 0 0 0 0 0999 V2000 0.3300 -0.2600 0.0000 C 0 0 0 0 0 0 0.3300 -1.2600 0.0000 C 0 0 0 0 0 0 -0.5400 -1.7600 0.0000 N 0 0 0 0 0 0 -1.4000 -1.2600 0.0000 C 0 0 0 0 0 0 -1.4000 -0.2600 0.0000 N 0 0 0 0 0 0 -0.5400 0.2500 0.0000 C 0 0 0 0 0 0 -0.7900 1.2200 0.0000 C 0 0 0 0 0 0 -0.0800 1.9300 0.0000 C 0 0 0 0 0 0 -0.3400 2.9100 0.0000 C 0 0 0 0 0 0 -1.3200 3.1600 0.0000 C 0 0 0 0 0 0 -2.0400 2.4400 0.0000 C 0 0 0 0 0 0 -1.7700 1.4700 0.0000 C 0 0 0 0 0 0 -1.5900 4.1300 0.0000 F 0 0 0 0 0 0 -2.3500 0.0400 0.0000 N 0 0 0 0 0 0 -2.9400 -0.7600 0.0000 C 0 0 0 0 0 0 -2.3500 -1.5600 0.0000 N 0 0 0 0 0 0 1.2000 -1.7500 0.0000 C 0 0 0 0 0 0 2.0600 -1.2600 0.0000 C 0 0 0 0 0 0 2.0600 -0.2600 0.0000 O 0 0 0 0 0 0 1.1900 0.2500 0.0000 C 0 0 0 0 0 0 2.0500 0.7500 0.0000 C 0 0 0 0 0 0 2.0500 1.7500 0.0000 C 0 0 0 0 0 0 2.9200 2.2600 0.0000 C 0 0 0 0 0 0 3.7900 1.7700 0.0000 C 0 0 0 0 0 0 3.7900 0.7600 0.0000 C 0 0 0 0 0 0 2.9200 0.2600 0.0000 C 0 0 0 0 0 0 4.6500 2.2700 0.0000 O 0 0 0 0 0 0 5.5100 1.7800 0.0000 C 0 0 0 0 0 0 2.9100 3.2700 0.0000 O 0 0 0 0 0 0 3.7700 3.7700 0.0000 C 0 0 0 0 0 0 2.9200 -1.7600 0.0000 C 0 0 0 0 0 0 2.9200 -2.7400 0.0000 C 0 0 0 0 0 0 2.0500 -3.2400 0.0000 C 0 0 0 0 0 0 1.1900 -2.7400 0.0000 C 0 0 0 0 0 0 2.0500 -4.2300 0.0000 O 0 0 0 0 0 0 2.9200 -4.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 15 16 1 0 17 18 2 0 17 34 1 0 18 19 1 0 18 31 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 23 29 1 0 24 25 1 0 24 27 1 0 25 26 2 0 27 28 1 0 29 30 1 0 31 32 2 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 M END > (1064) L341541 > (1064) C27H23FN4O4 > (1064) 486.502593994141 > (1064) > (1064) 14 > (1064) H > (1064) 4 > (1064) MyriaScreenII > (1064) http://myriascreen.com/ > (1064) C12=C(Nc3n(C2c2ccc(cc2)F)ncn3)c2cc(OC)ccc2OC1c1cc(OC)c(cc1)OC > (1064) 6-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-2-methoxy-7,8,12-trihydro-6H-chrome no[4,3-d]1,2,4-triazolo[1,5-a]pyrimidine > (1064) 8 > (1064) 4 > (1064) 4 > (1064) -5.67581367492676 > (1064) 5.17549133300781 > (1064) 4 > (1064) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 36 0 0 0 0 0 0 0 0999 V2000 0.3300 -0.2600 0.0000 C 0 0 0 0 0 0 0.3300 -1.2600 0.0000 C 0 0 0 0 0 0 -0.5300 -1.7700 0.0000 N 0 0 0 0 0 0 -1.4000 -1.2600 0.0000 C 0 0 0 0 0 0 -1.4000 -0.2600 0.0000 N 0 0 0 0 0 0 -0.5300 0.2400 0.0000 C 0 0 0 0 0 0 -1.4000 0.7400 0.0000 C 0 0 0 0 0 0 -1.4000 1.7500 0.0000 C 0 0 0 0 0 0 -0.5300 2.2500 0.0000 F 0 0 0 0 0 0 -2.2600 2.2600 0.0000 C 0 0 0 0 0 0 -3.1500 1.7600 0.0000 C 0 0 0 0 0 0 -3.1500 0.7400 0.0000 C 0 0 0 0 0 0 -2.2800 0.2300 0.0000 C 0 0 0 0 0 0 -2.3400 0.0400 0.0000 N 0 0 0 0 0 0 -2.9300 -0.7600 0.0000 C 0 0 0 0 0 0 -2.3400 -1.5700 0.0000 N 0 0 0 0 0 0 1.2000 -1.7600 0.0000 C 0 0 0 0 0 0 2.0600 -1.2600 0.0000 C 0 0 0 0 0 0 2.0600 -0.2600 0.0000 O 0 0 0 0 0 0 1.2000 0.2400 0.0000 C 0 0 0 0 0 0 2.0700 0.7500 0.0000 C 0 0 0 0 0 0 2.0600 1.7500 0.0000 C 0 0 0 0 0 0 1.2000 2.2500 0.0000 Cl 0 0 0 0 0 0 2.9400 2.2400 0.0000 C 0 0 0 0 0 0 3.8000 1.7400 0.0000 C 0 0 0 0 0 0 3.8000 0.7400 0.0000 C 0 0 0 0 0 0 2.9300 0.2500 0.0000 C 0 0 0 0 0 0 2.9200 -1.7600 0.0000 C 0 0 0 0 0 0 2.9200 -2.7500 0.0000 C 0 0 0 0 0 0 2.0500 -3.2500 0.0000 C 0 0 0 0 0 0 1.2000 -2.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 13 2 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 2 0 15 16 1 0 17 18 2 0 17 31 1 0 18 19 1 0 18 28 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 27 1 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 28 29 2 0 29 30 1 0 30 31 2 0 M END > (1065) L341630 > (1065) C24H16ClFN4O > (1065) 430.868499755859 > (1065) > (1065) 14 > (1065) A > (1065) 5 > (1065) MyriaScreenII > (1065) http://myriascreen.com/ > (1065) C12=C(Nc3n(C1c1c(F)cccc1)ncn3)c1ccccc1OC2c1c(Cl)cccc1 > (1065) 6-(2-chlorophenyl)-7-(2-fluorophenyl)-7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4- triazolo[1,5-a]pyrimidine > (1065) 5 > (1065) 3 > (1065) 2 > (1065) -5.78041744232178 > (1065) 6.39316558837891 > (1065) 1 > (1065) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 39 0 0 0 0 0 0 0 0999 V2000 0.3400 -1.0100 0.0000 C 0 0 0 0 0 0 0.3400 -2.0100 0.0000 C 0 0 0 0 0 0 -0.5300 -2.5100 0.0000 N 0 0 0 0 0 0 -1.4000 -2.0100 0.0000 C 0 0 0 0 0 0 -1.4000 -1.0100 0.0000 N 0 0 0 0 0 0 -0.5300 -0.5100 0.0000 C 0 0 0 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 0 0 0 -1.4000 1.0100 0.0000 C 0 0 0 0 0 0 -0.5300 1.5000 0.0000 F 0 0 0 0 0 0 -2.2600 1.5100 0.0000 C 0 0 0 0 0 0 -3.1500 1.0100 0.0000 C 0 0 0 0 0 0 -3.1500 0.0000 0.0000 C 0 0 0 0 0 0 -2.2800 -0.5100 0.0000 C 0 0 0 0 0 0 -2.3400 -0.7100 0.0000 N 0 0 0 0 0 0 -2.9300 -1.5100 0.0000 C 0 0 0 0 0 0 -2.3400 -2.3200 0.0000 N 0 0 0 0 0 0 1.2000 -2.5000 0.0000 C 0 0 0 0 0 0 2.0600 -2.0100 0.0000 C 0 0 0 0 0 0 2.0600 -1.0100 0.0000 O 0 0 0 0 0 0 1.2000 -0.5000 0.0000 C 0 0 0 0 0 0 2.0600 0.0000 0.0000 C 0 0 0 0 0 0 2.0600 0.9900 0.0000 C 0 0 0 0 0 0 2.9300 1.4900 0.0000 C 0 0 0 0 0 0 3.7900 0.9900 0.0000 C 0 0 0 0 0 0 3.7800 0.0000 0.0000 C 0 0 0 0 0 0 2.9300 -0.5000 0.0000 C 0 0 0 0 0 0 4.6600 1.5000 0.0000 O 0 0 0 0 0 0 4.6600 2.4900 0.0000 C 0 0 0 0 0 0 2.9200 2.4900 0.0000 O 0 0 0 0 0 0 2.0500 2.9800 0.0000 C 0 0 0 0 0 0 2.9200 -2.5000 0.0000 C 0 0 0 0 0 0 2.9200 -3.5000 0.0000 C 0 0 0 0 0 0 2.0600 -4.0000 0.0000 C 0 0 0 0 0 0 1.2000 -3.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 13 2 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 2 0 15 16 1 0 17 18 2 0 17 34 1 0 18 19 1 0 18 31 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 23 29 1 0 24 25 1 0 24 27 1 0 25 26 2 0 27 28 1 0 29 30 1 0 31 32 2 0 32 33 1 0 33 34 2 0 M END > (1066) L341738 > (1066) C26H21FN4O3 > (1066) 456.476318359375 > (1066) > (1066) 14 > (1066) B > (1066) 5 > (1066) MyriaScreenII > (1066) http://myriascreen.com/ > (1066) C12=C(Nc3n(C1c1c(F)cccc1)ncn3)c1ccccc1OC2c1cc(OC)c(cc1)OC > (1066) 4-[7-(2-fluorophenyl)(7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazolo[1,5-a]p yrimidin-6-yl)]-1,2-dimethoxybenzene > (1066) 7 > (1066) 4 > (1066) 4 > (1066) -5.62887239456177 > (1066) 5.4210991859436 > (1066) 3 > (1066) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 35 0 0 0 0 0 0 0 0999 V2000 0.3400 -0.2600 0.0000 C 0 0 0 0 0 0 0.3400 -1.2600 0.0000 C 0 0 0 0 0 0 -0.5200 -1.7600 0.0000 N 0 0 0 0 0 0 -1.3900 -1.2600 0.0000 C 0 0 0 0 0 0 -1.3900 -0.2600 0.0000 N 0 0 0 0 0 0 -0.5200 0.2400 0.0000 C 0 0 0 0 0 0 -0.7800 1.2200 0.0000 C 0 0 0 0 0 0 -0.1400 2.0100 0.0000 S 0 0 0 0 0 0 -0.6900 2.8500 0.0000 C 0 0 0 0 0 0 -1.6700 2.5900 0.0000 C 0 0 0 0 0 0 -1.7200 1.5900 0.0000 C 0 0 0 0 0 0 -2.3400 0.0400 0.0000 N 0 0 0 0 0 0 -2.9300 -0.7600 0.0000 C 0 0 0 0 0 0 -2.3400 -1.5700 0.0000 N 0 0 0 0 0 0 1.2100 -1.7600 0.0000 C 0 0 0 0 0 0 2.0800 -1.2600 0.0000 C 0 0 0 0 0 0 2.0800 -0.2600 0.0000 O 0 0 0 0 0 0 1.2000 0.2500 0.0000 C 0 0 0 0 0 0 1.2100 1.2500 0.0000 C 0 0 0 0 0 0 2.0800 1.7500 0.0000 C 0 0 0 0 0 0 2.0800 2.7500 0.0000 C 0 0 0 0 0 0 1.2100 3.2500 0.0000 C 0 0 0 0 0 0 0.3400 2.7400 0.0000 C 0 0 0 0 0 0 0.3500 1.7500 0.0000 C 0 0 0 0 0 0 1.2000 4.2400 0.0000 C 0 0 0 0 0 0 2.9300 -1.7600 0.0000 C 0 0 0 0 0 0 2.9300 -2.7500 0.0000 C 0 0 0 0 0 0 2.0700 -3.2500 0.0000 C 0 0 0 0 0 0 1.2000 -2.7500 0.0000 C 0 0 0 0 0 0 2.0600 -4.2400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 29 1 0 16 17 1 0 16 26 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 26 27 2 0 27 28 1 0 28 29 2 0 28 30 1 0 M END > (1067) L341908 > (1067) C23H17ClN4OS > (1067) 432.933044433594 > (1067) > (1067) 14 > (1067) C > (1067) 5 > (1067) MyriaScreenII > (1067) http://myriascreen.com/ > (1067) C12=C(Nc3n(C1c1sccc1)ncn3)c1cc(Cl)ccc1OC2c1ccc(cc1)C > (1067) 2-[2-chloro-6-(4-methylphenyl)-7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazol o[1,5-a]pyrimidin-7-yl]thiophene > (1067) 5 > (1067) 3 > (1067) 1 > (1067) -5.83791923522949 > (1067) 6.46493530273438 > (1067) 1 > (1067) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 35 0 0 0 0 0 0 0 0999 V2000 0.3400 -0.2600 0.0000 C 0 0 0 0 0 0 0.3400 -1.2600 0.0000 C 0 0 0 0 0 0 -0.5200 -1.7600 0.0000 N 0 0 0 0 0 0 -1.3900 -1.2600 0.0000 C 0 0 0 0 0 0 -1.3900 -0.2600 0.0000 N 0 0 0 0 0 0 -0.5200 0.2400 0.0000 C 0 0 0 0 0 0 -0.7800 1.2200 0.0000 C 0 0 0 0 0 0 -0.1400 2.0100 0.0000 S 0 0 0 0 0 0 -0.6900 2.8500 0.0000 C 0 0 0 0 0 0 -1.6700 2.5900 0.0000 C 0 0 0 0 0 0 -1.7200 1.5900 0.0000 C 0 0 0 0 0 0 -2.3400 0.0400 0.0000 N 0 0 0 0 0 0 -2.9300 -0.7600 0.0000 C 0 0 0 0 0 0 -2.3400 -1.5700 0.0000 N 0 0 0 0 0 0 1.2100 -1.7600 0.0000 C 0 0 0 0 0 0 2.0800 -1.2600 0.0000 C 0 0 0 0 0 0 2.0800 -0.2600 0.0000 O 0 0 0 0 0 0 1.2000 0.2500 0.0000 C 0 0 0 0 0 0 1.2100 1.2500 0.0000 C 0 0 0 0 0 0 2.0800 1.7500 0.0000 C 0 0 0 0 0 0 2.0800 2.7500 0.0000 C 0 0 0 0 0 0 1.2100 3.2500 0.0000 C 0 0 0 0 0 0 0.3400 2.7400 0.0000 C 0 0 0 0 0 0 0.3500 1.7500 0.0000 C 0 0 0 0 0 0 1.2000 4.2400 0.0000 Cl 0 0 0 0 0 0 2.9300 -1.7600 0.0000 C 0 0 0 0 0 0 2.9300 -2.7500 0.0000 C 0 0 0 0 0 0 2.0700 -3.2500 0.0000 C 0 0 0 0 0 0 1.2000 -2.7500 0.0000 C 0 0 0 0 0 0 2.0600 -4.2400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 29 1 0 16 17 1 0 16 26 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 26 27 2 0 27 28 1 0 28 29 2 0 28 30 1 0 M END > (1068) L341932 > (1068) C22H14Cl2N4OS > (1068) 453.350921630859 > (1068) > (1068) 14 > (1068) D > (1068) 5 > (1068) MyriaScreenII > (1068) http://myriascreen.com/ > (1068) C12=C(Nc3n(C1c1sccc1)ncn3)c1cc(Cl)ccc1OC2c1ccc(cc1)Cl > (1068) 2-[2-chloro-6-(4-chlorophenyl)-7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazol o[1,5-a]pyrimidin-7-yl]thiophene > (1068) 5 > (1068) 3 > (1068) 1 > (1068) -5.82188177108765 > (1068) 6.40988731384277 > (1068) 1 > (1068) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 34 0 0 0 0 0 0 0 0999 V2000 0.3400 0.2400 0.0000 C 0 0 0 0 0 0 0.3400 -0.7600 0.0000 C 0 0 0 0 0 0 -0.5200 -1.2600 0.0000 N 0 0 0 0 0 0 -1.3900 -0.7600 0.0000 C 0 0 0 0 0 0 -1.3900 0.2400 0.0000 N 0 0 0 0 0 0 -0.5200 0.7400 0.0000 C 0 0 0 0 0 0 -0.7800 1.7200 0.0000 C 0 0 0 0 0 0 -0.1400 2.5100 0.0000 S 0 0 0 0 0 0 -0.6900 3.3500 0.0000 C 0 0 0 0 0 0 -1.6700 3.0900 0.0000 C 0 0 0 0 0 0 -1.7200 2.0900 0.0000 C 0 0 0 0 0 0 -2.3400 0.5400 0.0000 N 0 0 0 0 0 0 -2.9300 -0.2600 0.0000 C 0 0 0 0 0 0 -2.3400 -1.0700 0.0000 N 0 0 0 0 0 0 1.2100 -1.2600 0.0000 C 0 0 0 0 0 0 2.0800 -0.7600 0.0000 C 0 0 0 0 0 0 2.0800 0.2400 0.0000 O 0 0 0 0 0 0 1.2000 0.7500 0.0000 C 0 0 0 0 0 0 1.2100 1.7500 0.0000 C 0 0 0 0 0 0 2.0800 2.2500 0.0000 C 0 0 0 0 0 0 2.0800 3.2500 0.0000 C 0 0 0 0 0 0 1.2100 3.7400 0.0000 C 0 0 0 0 0 0 0.3400 3.2400 0.0000 C 0 0 0 0 0 0 0.3500 2.2500 0.0000 C 0 0 0 0 0 0 2.9300 -1.2600 0.0000 C 0 0 0 0 0 0 2.9300 -2.2500 0.0000 C 0 0 0 0 0 0 2.0700 -2.7500 0.0000 C 0 0 0 0 0 0 1.2000 -2.2500 0.0000 C 0 0 0 0 0 0 2.0600 -3.7400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 28 1 0 16 17 1 0 16 25 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 25 26 2 0 26 27 1 0 27 28 2 0 27 29 1 0 M END > (1069) L341967 > (1069) C22H15ClN4OS > (1069) 418.906158447266 > (1069) > (1069) 14 > (1069) E > (1069) 5 > (1069) MyriaScreenII > (1069) http://myriascreen.com/ > (1069) C12=C(Nc3n(C1c1sccc1)ncn3)c1cc(Cl)ccc1OC2c1ccccc1 > (1069) 2-(2-chloro-6-phenyl-7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazolo[1,5-a]py rimidin-7-yl)thiophene > (1069) 5 > (1069) 4 > (1069) 1 > (1069) -5.57763528823853 > (1069) 5.86435508728027 > (1069) 1 > (1069) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 35 0 0 0 0 0 0 0 0999 V2000 0.3300 0.2400 0.0000 C 0 0 0 0 0 0 0.3300 -0.7600 0.0000 C 0 0 0 0 0 0 -0.5300 -1.2600 0.0000 N 0 0 0 0 0 0 -1.4000 -0.7600 0.0000 C 0 0 0 0 0 0 -1.4000 0.2400 0.0000 N 0 0 0 0 0 0 -0.5300 0.7400 0.0000 C 0 0 0 0 0 0 -0.7900 1.7200 0.0000 C 0 0 0 0 0 0 -0.1500 2.5100 0.0000 S 0 0 0 0 0 0 -0.6900 3.3500 0.0000 C 0 0 0 0 0 0 -1.6800 3.0900 0.0000 C 0 0 0 0 0 0 -1.7300 2.0900 0.0000 C 0 0 0 0 0 0 -2.3500 0.5400 0.0000 N 0 0 0 0 0 0 -2.9400 -0.2600 0.0000 C 0 0 0 0 0 0 -2.3500 -1.0700 0.0000 N 0 0 0 0 0 0 1.2100 -1.2600 0.0000 C 0 0 0 0 0 0 2.0700 -0.7600 0.0000 C 0 0 0 0 0 0 2.0700 0.2400 0.0000 O 0 0 0 0 0 0 1.2000 0.7500 0.0000 C 0 0 0 0 0 0 1.2100 1.7500 0.0000 C 0 0 0 0 0 0 2.0700 2.2500 0.0000 C 0 0 0 0 0 0 2.0700 3.2500 0.0000 C 0 0 0 0 0 0 2.9400 3.7300 0.0000 Cl 0 0 0 0 0 0 1.2100 3.7400 0.0000 C 0 0 0 0 0 0 0.3300 3.2400 0.0000 C 0 0 0 0 0 0 0.3400 2.2500 0.0000 C 0 0 0 0 0 0 2.9200 -1.2600 0.0000 C 0 0 0 0 0 0 2.9200 -2.2500 0.0000 C 0 0 0 0 0 0 2.0600 -2.7500 0.0000 C 0 0 0 0 0 0 1.2000 -2.2500 0.0000 C 0 0 0 0 0 0 2.0500 -3.7400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 29 1 0 16 17 1 0 16 26 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 25 1 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 26 27 2 0 27 28 1 0 28 29 2 0 28 30 1 0 M END > (1070) L341975 > (1070) C22H14Cl2N4OS > (1070) 453.350921630859 > (1070) > (1070) 14 > (1070) F > (1070) 5 > (1070) MyriaScreenII > (1070) http://myriascreen.com/ > (1070) C12=C(Nc3n(C1c1sccc1)ncn3)c1cc(Cl)ccc1OC2c1cc(Cl)ccc1 > (1070) 2-[2-chloro-6-(3-chlorophenyl)-7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazol o[1,5-a]pyrimidin-7-yl]thiophene > (1070) 5 > (1070) 3 > (1070) 2 > (1070) -5.82625865936279 > (1070) 6.42470216751099 > (1070) 1 > (1070) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 38 0 0 0 0 0 0 0 0999 V2000 -0.1000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.1000 -1.2600 0.0000 C 0 0 0 0 0 0 -0.9600 -1.7600 0.0000 N 0 0 0 0 0 0 -1.8300 -1.2600 0.0000 C 0 0 0 0 0 0 -1.8300 -0.2500 0.0000 N 0 0 0 0 0 0 -0.9600 0.2500 0.0000 C 0 0 0 0 0 0 -1.8400 0.7600 0.0000 C 0 0 0 0 0 0 -2.7700 0.3500 0.0000 S 0 0 0 0 0 0 -3.4400 1.0900 0.0000 C 0 0 0 0 0 0 -2.9300 1.9800 0.0000 C 0 0 0 0 0 0 -1.9500 1.7600 0.0000 C 0 0 0 0 0 0 -2.7800 0.0500 0.0000 N 0 0 0 0 0 0 -3.3700 -0.7600 0.0000 C 0 0 0 0 0 0 -2.7800 -1.5600 0.0000 N 0 0 0 0 0 0 0.7700 -1.7500 0.0000 C 0 0 0 0 0 0 1.6400 -1.2600 0.0000 C 0 0 0 0 0 0 1.6400 -0.2500 0.0000 O 0 0 0 0 0 0 0.7600 0.2600 0.0000 C 0 0 0 0 0 0 1.6200 0.7700 0.0000 C 0 0 0 0 0 0 1.6300 1.7600 0.0000 C 0 0 0 0 0 0 2.4900 2.2600 0.0000 C 0 0 0 0 0 0 3.3500 1.7600 0.0000 C 0 0 0 0 0 0 3.3500 0.7500 0.0000 C 0 0 0 0 0 0 2.4900 0.2700 0.0000 C 0 0 0 0 0 0 4.2100 0.2500 0.0000 O 0 0 0 0 0 0 5.0800 0.7500 0.0000 C 0 0 0 0 0 0 0.7600 2.2600 0.0000 O 0 0 0 0 0 0 -0.1000 1.7600 0.0000 C 0 0 0 0 0 0 2.4900 -1.7600 0.0000 C 0 0 0 0 0 0 2.4900 -2.7400 0.0000 C 0 0 0 0 0 0 1.6300 -3.2400 0.0000 C 0 0 0 0 0 0 0.7600 -2.7400 0.0000 C 0 0 0 0 0 0 1.6200 -4.2400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 32 1 0 16 17 1 0 16 29 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 20 27 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 27 28 1 0 29 30 2 0 30 31 1 0 31 32 2 0 31 33 1 0 M END > (1071) L342009 > (1071) C24H19ClN4O3S > (1071) 478.958709716797 > (1071) > (1071) 14 > (1071) G > (1071) 5 > (1071) MyriaScreenII > (1071) http://myriascreen.com/ > (1071) C12=C(Nc3n(C1c1sccc1)ncn3)c1cc(Cl)ccc1OC2c1c(ccc(c1)OC)OC > (1071) 2-(2-chloro-7-(2-thienyl)(7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazolo[1,5 -a]pyrimidin-6-yl))-1,4-dimethoxybenzene > (1071) 7 > (1071) 4 > (1071) 4 > (1071) -5.75048589706421 > (1071) 5.66707372665405 > (1071) 3 > (1071) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 38 0 0 0 0 0 0 0 0999 V2000 0.3400 -0.0700 0.0000 C 0 0 0 0 0 0 0.3400 -1.0700 0.0000 C 0 0 0 0 0 0 -0.5200 -1.5800 0.0000 N 0 0 0 0 0 0 -1.4000 -1.0700 0.0000 C 0 0 0 0 0 0 -1.4000 -0.0700 0.0000 N 0 0 0 0 0 0 -0.5200 0.4300 0.0000 C 0 0 0 0 0 0 -1.3900 0.9400 0.0000 C 0 0 0 0 0 0 -1.3900 1.9400 0.0000 C 0 0 0 0 0 0 -2.2600 2.4500 0.0000 C 0 0 0 0 0 0 -3.1300 1.9500 0.0000 C 0 0 0 0 0 0 -3.1400 0.9300 0.0000 C 0 0 0 0 0 0 -2.2800 0.4300 0.0000 C 0 0 0 0 0 0 -4.0000 2.4400 0.0000 O 0 0 0 0 0 0 -4.8600 1.9300 0.0000 C 0 0 0 0 0 0 -2.3400 0.2300 0.0000 N 0 0 0 0 0 0 -2.9300 -0.5700 0.0000 C 0 0 0 0 0 0 -2.3400 -1.3800 0.0000 N 0 0 0 0 0 0 1.2100 -1.5700 0.0000 C 0 0 0 0 0 0 2.0700 -1.0700 0.0000 C 0 0 0 0 0 0 2.0700 -0.0700 0.0000 O 0 0 0 0 0 0 1.2100 0.4300 0.0000 C 0 0 0 0 0 0 2.0700 0.9300 0.0000 C 0 0 0 0 0 0 2.0700 1.9300 0.0000 C 0 0 0 0 0 0 2.9400 2.4300 0.0000 C 0 0 0 0 0 0 3.8000 1.9300 0.0000 C 0 0 0 0 0 0 3.8000 0.9300 0.0000 C 0 0 0 0 0 0 2.9300 0.4300 0.0000 C 0 0 0 0 0 0 2.9300 -1.5700 0.0000 C 0 0 0 0 0 0 2.9300 -2.5600 0.0000 C 0 0 0 0 0 0 2.0600 -3.0600 0.0000 C 0 0 0 0 0 0 1.2100 -2.5600 0.0000 C 0 0 0 0 0 0 2.0600 -4.0600 0.0000 O 0 0 0 0 0 0 1.2000 -4.5600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 1 0 4 17 2 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 15 16 2 0 16 17 1 0 18 19 2 0 18 31 1 0 19 20 1 0 19 28 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 28 29 2 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 M END > (1072) L342033 > (1072) C26H22N4O3 > (1072) 438.48583984375 > (1072) > (1072) 14 > (1072) H > (1072) 5 > (1072) MyriaScreenII > (1072) http://myriascreen.com/ > (1072) C12=C(Nc3n(C1c1ccc(cc1)OC)ncn3)c1cc(OC)ccc1OC2c1ccccc1 > (1072) 2-methoxy-7-(4-methoxyphenyl)-6-phenyl-7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4 -triazolo[1,5-a]pyrimidine > (1072) 7 > (1072) 4 > (1072) 1 > (1072) -5.64171886444092 > (1072) 5.45224571228027 > (1072) 3 > (1072) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 35 0 0 0 0 0 0 0 0999 V2000 0.3400 -0.6900 0.0000 C 0 0 0 0 0 0 0.3400 -1.6900 0.0000 C 0 0 0 0 0 0 -0.5200 -2.2000 0.0000 N 0 0 0 0 0 0 -1.4000 -1.6900 0.0000 C 0 0 0 0 0 0 -1.4000 -0.6900 0.0000 N 0 0 0 0 0 0 -0.5200 -0.1900 0.0000 C 0 0 0 0 0 0 -1.3900 0.3100 0.0000 C 0 0 0 0 0 0 -2.2800 -0.1900 0.0000 C 0 0 0 0 0 0 -3.1400 0.3100 0.0000 C 0 0 0 0 0 0 -3.1300 1.3200 0.0000 C 0 0 0 0 0 0 -2.2600 1.8300 0.0000 C 0 0 0 0 0 0 -1.3900 1.3100 0.0000 C 0 0 0 0 0 0 -4.0000 1.8300 0.0000 F 0 0 0 0 0 0 -2.3400 -0.3900 0.0000 N 0 0 0 0 0 0 -2.9300 -1.1900 0.0000 C 0 0 0 0 0 0 -2.3400 -2.0100 0.0000 N 0 0 0 0 0 0 1.2100 -2.1900 0.0000 C 0 0 0 0 0 0 2.0700 -1.6900 0.0000 C 0 0 0 0 0 0 2.0700 -0.6900 0.0000 O 0 0 0 0 0 0 1.2100 -0.1900 0.0000 C 0 0 0 0 0 0 2.0700 0.3100 0.0000 C 0 0 0 0 0 0 2.0700 1.3100 0.0000 C 0 0 0 0 0 0 2.9400 1.8100 0.0000 C 0 0 0 0 0 0 3.8000 1.3100 0.0000 N 0 0 0 0 0 0 3.8000 0.3100 0.0000 C 0 0 0 0 0 0 2.9300 -0.1900 0.0000 C 0 0 0 0 0 0 2.9300 -2.1900 0.0000 C 0 0 0 0 0 0 2.9300 -3.1900 0.0000 C 0 0 0 0 0 0 2.0600 -3.6800 0.0000 C 0 0 0 0 0 0 1.2100 -3.1900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 15 16 1 0 17 18 2 0 17 30 1 0 18 19 1 0 18 27 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (1073) L342076 > (1073) C23H16FN5O > (1073) 397.411529541016 > (1073) > (1073) 14 > (1073) A > (1073) 6 > (1073) MyriaScreenII > (1073) http://myriascreen.com/ > (1073) C12=C(Nc3n(C1c1ccc(cc1)F)ncn3)c1ccccc1OC2c1ccncc1 > (1073) 7-(4-fluorophenyl)-6-(4-pyridyl)-7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triaz olo[1,5-a]pyrimidine > (1073) 6 > (1073) 4 > (1073) 0 > (1073) -4.96869277954102 > (1073) 3.97308397293091 > (1073) 1 > (1073) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 35 0 0 0 0 0 0 0 0999 V2000 0.3400 0.2900 0.0000 C 0 0 0 0 0 0 0.3400 -0.7100 0.0000 C 0 0 0 0 0 0 -0.5200 -1.2200 0.0000 N 0 0 0 0 0 0 -1.4000 -0.7100 0.0000 C 0 0 0 0 0 0 -1.4000 0.2900 0.0000 N 0 0 0 0 0 0 -0.5200 0.7900 0.0000 C 0 0 0 0 0 0 -1.3900 1.3000 0.0000 C 0 0 0 0 0 0 -1.3900 2.3000 0.0000 C 0 0 0 0 0 0 -0.5200 2.7900 0.0000 F 0 0 0 0 0 0 -2.2600 2.8100 0.0000 C 0 0 0 0 0 0 -3.1300 2.3100 0.0000 C 0 0 0 0 0 0 -3.1300 1.2900 0.0000 C 0 0 0 0 0 0 -2.2800 0.8000 0.0000 C 0 0 0 0 0 0 -2.3400 0.5900 0.0000 N 0 0 0 0 0 0 -2.9300 -0.2100 0.0000 C 0 0 0 0 0 0 -2.3400 -1.0200 0.0000 N 0 0 0 0 0 0 1.2100 -1.2100 0.0000 C 0 0 0 0 0 0 2.0700 -0.7100 0.0000 C 0 0 0 0 0 0 2.0700 0.2900 0.0000 O 0 0 0 0 0 0 1.2100 0.7900 0.0000 C 0 0 0 0 0 0 2.0700 1.2900 0.0000 C 0 0 0 0 0 0 2.1800 2.2800 0.0000 S 0 0 0 0 0 0 3.1500 2.4900 0.0000 C 0 0 0 0 0 0 3.6500 1.6300 0.0000 C 0 0 0 0 0 0 2.9800 0.8800 0.0000 C 0 0 0 0 0 0 2.9300 -1.2100 0.0000 C 0 0 0 0 0 0 2.9300 -2.2000 0.0000 C 0 0 0 0 0 0 2.0600 -2.7000 0.0000 C 0 0 0 0 0 0 1.2100 -2.2000 0.0000 C 0 0 0 0 0 0 2.0500 -3.7000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 13 2 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 2 0 15 16 1 0 17 18 2 0 17 29 1 0 18 19 1 0 18 26 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 25 2 0 22 23 1 0 23 24 2 0 24 25 1 0 26 27 2 0 27 28 1 0 28 29 2 0 28 30 1 0 M END > (1074) L342084 > (1074) C22H14ClFN4OS > (1074) 436.896636962891 > (1074) > (1074) 14 > (1074) B > (1074) 6 > (1074) MyriaScreenII > (1074) http://myriascreen.com/ > (1074) C12=C(Nc3n(C1c1c(F)cccc1)ncn3)c1cc(Cl)ccc1OC2c1sccc1 > (1074) 2-[2-chloro-7-(2-fluorophenyl)-7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazol o[1,5-a]pyrimidin-6-yl]thiophene > (1074) 5 > (1074) 4 > (1074) 2 > (1074) -5.60523653030396 > (1074) 5.92042827606201 > (1074) 1 > (1074) 1 $$$$ 12131116032D http://www.chemnavigator.com 35 40 0 0 0 0 0 0 0 0999 V2000 0.2400 -0.8200 0.0000 C 0 0 0 0 0 0 0.2400 -1.8200 0.0000 C 0 0 0 0 0 0 -0.6200 -2.3300 0.0000 N 0 0 0 0 0 0 -1.4900 -1.8200 0.0000 C 0 0 0 0 0 0 -1.4900 -0.8200 0.0000 N 0 0 0 0 0 0 -0.6200 -0.3200 0.0000 C 0 0 0 0 0 0 -1.4900 0.1900 0.0000 C 0 0 0 0 0 0 -2.3600 -0.3100 0.0000 C 0 0 0 0 0 0 -3.2300 0.2000 0.0000 C 0 0 0 0 0 0 -3.2200 1.2100 0.0000 C 0 0 0 0 0 0 -2.3400 1.7100 0.0000 C 0 0 0 0 0 0 -1.4900 1.2000 0.0000 C 0 0 0 0 0 0 -4.0800 1.7200 0.0000 O 0 0 0 0 0 0 -4.0600 2.7200 0.0000 C 0 0 0 0 0 0 -4.1100 -0.2900 0.0000 O 0 0 0 0 0 0 -4.1100 -1.2900 0.0000 C 0 0 0 0 0 0 -2.4400 -0.5200 0.0000 N 0 0 0 0 0 0 -3.0300 -1.3200 0.0000 C 0 0 0 0 0 0 -2.4400 -2.1300 0.0000 N 0 0 0 0 0 0 1.1100 -2.3200 0.0000 C 0 0 0 0 0 0 1.9700 -1.8200 0.0000 C 0 0 0 0 0 0 1.9700 -0.8200 0.0000 O 0 0 0 0 0 0 1.1100 -0.3200 0.0000 C 0 0 0 0 0 0 1.9700 0.1900 0.0000 C 0 0 0 0 0 0 1.9800 1.1800 0.0000 C 0 0 0 0 0 0 2.8500 1.6800 0.0000 C 0 0 0 0 0 0 2.8500 2.6800 0.0000 O 0 0 0 0 0 0 1.9700 3.1700 0.0000 C 0 0 0 0 0 0 3.7100 1.1700 0.0000 C 0 0 0 0 0 0 3.7000 0.1700 0.0000 C 0 0 0 0 0 0 2.8400 -0.3200 0.0000 C 0 0 0 0 0 0 2.8300 -2.3200 0.0000 C 0 0 0 0 0 0 2.8300 -3.3100 0.0000 C 0 0 0 0 0 0 1.9600 -3.8100 0.0000 C 0 0 0 0 0 0 1.1100 -3.3100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 15 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 15 16 1 0 17 18 2 0 18 19 1 0 20 21 2 0 20 35 1 0 21 22 1 0 21 32 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 31 1 0 25 26 1 0 26 27 1 0 26 29 2 0 27 28 1 0 29 30 1 0 30 31 2 0 32 33 2 0 33 34 1 0 34 35 2 0 M END > (1075) L342092 > (1075) C27H24N4O4 > (1075) 468.512115478516 > (1075) > (1075) 14 > (1075) C > (1075) 6 > (1075) MyriaScreenII > (1075) http://myriascreen.com/ > (1075) C12=C(Nc3n(C1c1cc(OC)c(cc1)OC)ncn3)c1ccccc1OC2c1cc(OC)ccc1 > (1075) 1,2-dimethoxy-4-[6-(3-methoxyphenyl)(7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-t riazolo[1,5-a]pyrimidin-7-yl)]benzene > (1075) 8 > (1075) 4 > (1075) 5 > (1075) -5.69123077392578 > (1075) 5.2820782661438 > (1075) 4 > (1075) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 36 0 0 0 0 0 0 0 0999 V2000 0.0300 -0.6900 0.0000 C 0 0 0 0 0 0 0.0300 -1.6900 0.0000 C 0 0 0 0 0 0 -0.8500 -2.2000 0.0000 N 0 0 0 0 0 0 -1.7100 -1.6900 0.0000 C 0 0 0 0 0 0 -1.7100 -0.6900 0.0000 N 0 0 0 0 0 0 -0.8500 -0.1900 0.0000 C 0 0 0 0 0 0 -1.1000 0.7800 0.0000 C 0 0 0 0 0 0 -0.3900 1.4900 0.0000 C 0 0 0 0 0 0 -0.6700 2.4600 0.0000 C 0 0 0 0 0 0 -1.6300 2.7200 0.0000 C 0 0 0 0 0 0 -2.3400 2.0000 0.0000 C 0 0 0 0 0 0 -2.0800 1.0300 0.0000 C 0 0 0 0 0 0 -1.9000 3.6800 0.0000 Cl 0 0 0 0 0 0 -2.6600 -0.3900 0.0000 N 0 0 0 0 0 0 -3.2500 -1.1900 0.0000 C 0 0 0 0 0 0 -2.6600 -2.0000 0.0000 N 0 0 0 0 0 0 0.8900 -2.1900 0.0000 C 0 0 0 0 0 0 1.7500 -1.6900 0.0000 C 0 0 0 0 0 0 1.7500 -0.6900 0.0000 O 0 0 0 0 0 0 0.8900 -0.1900 0.0000 C 0 0 0 0 0 0 1.5900 0.5200 0.0000 C 0 0 0 0 0 0 1.3300 1.4900 0.0000 C 0 0 0 0 0 0 2.0200 2.2000 0.0000 C 0 0 0 0 0 0 1.7500 3.1700 0.0000 Cl 0 0 0 0 0 0 2.9900 1.9500 0.0000 C 0 0 0 0 0 0 3.2500 0.9900 0.0000 C 0 0 0 0 0 0 2.5600 0.2800 0.0000 C 0 0 0 0 0 0 2.6100 -2.1900 0.0000 C 0 0 0 0 0 0 2.6100 -3.1800 0.0000 C 0 0 0 0 0 0 1.7400 -3.6800 0.0000 C 0 0 0 0 0 0 0.8900 -3.1800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 15 16 1 0 17 18 2 0 17 31 1 0 18 19 1 0 18 28 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 27 2 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 28 29 2 0 29 30 1 0 30 31 2 0 M END > (1076) L342394 > (1076) C24H16Cl2N4O > (1076) 447.322814941406 > (1076) > (1076) 14 > (1076) D > (1076) 6 > (1076) MyriaScreenII > (1076) http://myriascreen.com/ > (1076) C12=C(Nc3n(C2c2ccc(cc2)Cl)ncn3)c2ccccc2OC1c1cc(Cl)ccc1 > (1076) 6-(3-chlorophenyl)-7-(4-chlorophenyl)-7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4- triazolo[1,5-a]pyrimidine > (1076) 5 > (1076) 3 > (1076) 1 > (1076) -5.98601579666138 > (1076) 6.84453439712524 > (1076) 1 > (1076) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -1.9300 -0.5500 0.0000 C 0 0 0 0 0 0 -1.9300 0.4200 0.0000 C 0 0 0 0 0 0 -0.9100 0.8000 0.0000 N 0 0 0 0 0 0 -0.4000 -0.0500 0.0000 C 0 0 0 0 0 0 -0.9900 -0.8300 0.0000 N 0 0 0 0 0 0 0.6100 -0.0500 0.0000 N 0 0 0 0 0 0 1.3500 -0.7700 0.0000 C 0 0 0 0 0 0 2.3400 -0.4900 0.0000 C 0 0 0 0 0 0 3.0800 -1.2300 0.0000 N 0 0 0 0 0 0 2.8200 -2.2300 0.0000 C 0 0 0 0 0 0 3.6800 -2.7200 0.0000 C 0 0 0 0 0 0 4.0800 -1.2200 0.0000 C 0 0 0 0 0 0 4.5800 -2.0800 0.0000 C 0 0 0 0 0 0 -0.0500 1.2900 0.0000 C 0 0 0 0 0 0 -0.0500 2.2400 0.0000 C 0 0 0 0 0 0 0.8300 2.7200 0.0000 C 0 0 0 0 0 0 -0.9100 2.7100 0.0000 C 0 0 0 0 0 0 -2.8000 0.9100 0.0000 C 0 0 0 0 0 0 -3.6900 0.4200 0.0000 N 0 0 0 0 0 0 -3.6900 -0.5500 0.0000 C 0 0 0 0 0 0 -2.8000 -1.0100 0.0000 N 0 0 0 0 0 0 -2.8000 -1.9800 0.0000 C 0 0 0 0 0 0 -4.5800 -1.0100 0.0000 O 0 0 0 0 0 0 -2.8000 1.8800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 14 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 1 0 14 15 1 0 15 16 2 0 15 17 1 0 18 19 1 0 18 24 2 0 19 20 1 0 20 21 1 0 20 23 2 0 21 22 1 0 M END > (1077) L342882 > (1077) C16H26N6O2 > (1077) 334.421691894531 > (1077) > (1077) 14 > (1077) E > (1077) 6 > (1077) MyriaScreenII > (1077) http://myriascreen.com/ > (1077) c12c(n(CC(=C)C)c(n1)NCCN(CC)CC)c(=O)[nH]c(n2C)=O > (1077) 8-{[2-(diethylamino)ethyl]amino}-3-methyl-7-(2-methylprop-2-enyl)-1,3,7-trihyd ropurine-2,6-dione > (1077) 8 > (1077) 4 > (1077) 6 > (1077) -3.79403138160706 > (1077) 1.02061009407043 > (1077) 2 > (1077) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -1.1300 -1.7300 0.0000 C 0 0 0 0 0 0 -1.1300 -0.7400 0.0000 C 0 0 0 0 0 0 -0.1300 -0.3500 0.0000 N 0 0 0 0 0 0 0.3700 -1.2200 0.0000 C 0 0 0 0 0 0 -0.2000 -2.0400 0.0000 N 0 0 0 0 0 0 1.3700 -1.2200 0.0000 N 0 0 0 0 0 0 1.7700 -2.1700 0.0000 C 0 0 0 0 0 0 2.5800 -2.4800 0.0000 C 0 0 0 0 0 0 3.4200 -1.9400 0.0000 C 0 0 0 0 0 0 3.5000 -0.8900 0.0000 C 0 0 0 0 0 0 2.7000 -0.1800 0.0000 C 0 0 0 0 0 0 1.7200 -0.3900 0.0000 C 0 0 0 0 0 0 0.7200 0.1400 0.0000 C 0 0 0 0 0 0 0.7200 1.1400 0.0000 C 0 0 0 0 0 0 1.5900 1.6400 0.0000 N 0 0 0 0 0 0 2.4200 1.0100 0.0000 C 0 0 0 0 0 0 3.2900 1.1300 0.0000 C 0 0 0 0 0 0 3.7600 2.0400 0.0000 C 0 0 0 0 0 0 3.3000 2.9900 0.0000 C 0 0 0 0 0 0 2.2400 3.2200 0.0000 C 0 0 0 0 0 0 1.4800 2.5400 0.0000 C 0 0 0 0 0 0 -2.0000 -0.2300 0.0000 C 0 0 0 0 0 0 -2.8800 -0.7400 0.0000 N 0 0 0 0 0 0 -2.8800 -1.7300 0.0000 C 0 0 0 0 0 0 -2.0000 -2.2300 0.0000 N 0 0 0 0 0 0 -2.0000 -3.2200 0.0000 C 0 0 0 0 0 0 -3.7600 -2.2300 0.0000 O 0 0 0 0 0 0 -2.0000 0.7600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 13 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 12 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 21 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 22 23 1 0 22 28 2 0 23 24 1 0 24 25 1 0 24 27 2 0 25 26 1 0 M END > (1078) L342963 > (1078) C20H32N6O2 > (1078) 388.513305664063 > (1078) > (1078) 14 > (1078) F > (1078) 6 > (1078) MyriaScreenII > (1078) http://myriascreen.com/ > (1078) c12c(n(CCN3CCCCCC3)c(n1)N1CCCCCC1)c(=O)[nH]c(n2C)=O > (1078) 8-azaperhydroepinyl-7-(2-azaperhydroepinylethyl)-3-methyl-1,3,7-trihydropurine -2,6-dione > (1078) 8 > (1078) 4 > (1078) 2 > (1078) -4.72089099884033 > (1078) 2.87808918952942 > (1078) 2 > (1078) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.9400 -0.1600 0.0000 C 0 0 0 0 0 0 -0.9400 0.8100 0.0000 C 0 0 0 0 0 0 -1.8100 1.3000 0.0000 C 0 0 0 0 0 0 -2.7100 0.8100 0.0000 N 0 0 0 0 0 0 -2.7100 -0.1600 0.0000 C 0 0 0 0 0 0 -1.8100 -0.6300 0.0000 N 0 0 0 0 0 0 -1.8100 -1.6000 0.0000 C 0 0 0 0 0 0 -3.5900 -0.6300 0.0000 O 0 0 0 0 0 0 -3.5800 1.3200 0.0000 C 0 0 0 0 0 0 -1.8100 2.2700 0.0000 O 0 0 0 0 0 0 0.0800 1.1900 0.0000 N 0 0 0 0 0 0 0.5900 0.3400 0.0000 C 0 0 0 0 0 0 0.0100 -0.4500 0.0000 N 0 0 0 0 0 0 1.6000 0.3400 0.0000 C 0 0 0 0 0 0 2.1000 -0.5300 0.0000 N 0 0 0 0 0 0 1.5800 -1.4000 0.0000 C 0 0 0 0 0 0 2.0800 -2.2600 0.0000 C 0 0 0 0 0 0 3.0800 -2.2700 0.0000 C 0 0 0 0 0 0 3.5900 -1.4000 0.0000 C 0 0 0 0 0 0 3.0900 -0.5300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 2 0 6 7 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (1079) L343137 > (1079) C13H19N5O2 > (1079) 277.326354980469 > (1079) > (1079) 14 > (1079) G > (1079) 6 > (1079) MyriaScreenII > (1079) http://myriascreen.com/ > (1079) c12c(c(=O)n(c(n1C)=O)C)[nH]c(n2)CN1CCCCC1 > (1079) 1,3-dimethyl-8-(piperidylmethyl)-1,3,7-trihydropurine-2,6-dione > (1079) 7 > (1079) 4 > (1079) 1 > (1079) -3.43175911903381 > (1079) 0.739879846572876 > (1079) 2 > (1079) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.1600 -1.0000 0.0000 C 0 0 0 0 0 0 -0.1600 -0.0200 0.0000 C 0 0 0 0 0 0 -1.0300 0.4700 0.0000 C 0 0 0 0 0 0 -1.9300 -0.0200 0.0000 N 0 0 0 0 0 0 -1.9300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.0300 -1.4600 0.0000 N 0 0 0 0 0 0 -1.0300 -2.4400 0.0000 C 0 0 0 0 0 0 -2.8200 -1.4600 0.0000 O 0 0 0 0 0 0 -2.8000 0.4900 0.0000 C 0 0 0 0 0 0 -1.0300 1.4500 0.0000 O 0 0 0 0 0 0 0.8500 0.3600 0.0000 N 0 0 0 0 0 0 1.3800 -0.5000 0.0000 C 0 0 0 0 0 0 0.7900 -1.2800 0.0000 N 0 0 0 0 0 0 1.1900 1.3000 0.0000 C 0 0 0 0 0 0 2.1700 1.4900 0.0000 N 0 0 0 0 0 0 2.8200 0.7400 0.0000 C 0 0 0 0 0 0 2.4800 2.4400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 2 0 6 7 1 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 15 16 1 0 15 17 1 0 M END > (1080) L343242 > (1080) C10H15N5O2 > (1080) 237.261596679688 > (1080) > (1080) 14 > (1080) H > (1080) 6 > (1080) MyriaScreenII > (1080) http://myriascreen.com/ > (1080) c12c(c(=O)n(c(n1C)=O)C)n(CN(C)C)cn2 > (1080) 7-[(dimethylamino)methyl]-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione > (1080) 7 > (1080) 4 > (1080) 1 > (1080) -3.02614879608154 > (1080) -0.243868738412857 > (1080) 2 > (1080) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.4600 -0.2200 0.0000 C 0 0 0 0 0 0 0.4200 0.2500 0.0000 N 0 0 0 0 0 0 1.2600 -0.2700 0.0000 C 0 0 0 0 0 0 1.2600 -1.2700 0.0000 C 0 0 0 0 0 0 2.1200 -1.8000 0.0000 C 0 0 0 0 0 0 3.0300 -1.3100 0.0000 C 0 0 0 0 0 0 3.9100 -1.8000 0.0000 C 0 0 0 0 0 0 3.0200 -0.3000 0.0000 C 0 0 0 0 0 0 2.1600 0.2200 0.0000 C 0 0 0 0 0 0 3.8900 0.2100 0.0000 C 0 0 0 0 0 0 4.7600 -0.2800 0.0000 N 0 0 0 0 0 0 -0.4700 -1.2300 0.0000 S 0 0 0 0 0 0 -1.3200 0.3000 0.0000 N 0 0 0 0 0 0 -2.1800 -0.1800 0.0000 C 0 0 0 0 0 0 -3.0400 0.3400 0.0000 C 0 0 0 0 0 0 -3.9400 -0.1300 0.0000 C 0 0 0 0 0 0 -4.7600 0.3900 0.0000 C 0 0 0 0 0 0 -4.7600 1.3500 0.0000 C 0 0 0 0 0 0 -3.9100 1.8000 0.0000 C 0 0 0 0 0 0 -3.0300 1.3400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 10 11 3 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (1081) ST025429 > (1081) C16H15N3S > (1081) 281.381317138672 > (1081) > (1081) 14 > (1081) A > (1081) 7 > (1081) MyriaScreenII > (1081) http://myriascreen.com/ > (1081) C(Nc1ccc(c(c1)C#N)C)(=S)NCc1ccccc1 > (1081) 2-methyl-5-({[benzylamino]thioxomethyl}amino)benzenecarbonitrile > (1081) 3 > (1081) 4 > (1081) 1 > (1081) -4.34228992462158 > (1081) 3.8208339214325 > (1081) 0 > (1081) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.3700 1.5000 0.0000 C 0 0 0 0 0 0 0.3600 0.4800 0.0000 C 0 0 0 0 0 0 1.2000 -0.0100 0.0000 S 0 0 0 0 0 0 1.1800 -1.0100 0.0000 C 0 0 0 0 0 0 1.9700 -1.5800 0.0000 N 0 0 0 0 0 0 1.6600 -2.5400 0.0000 N 0 0 0 0 0 0 0.6700 -2.5800 0.0000 C 0 0 0 0 0 0 -0.0100 -3.3000 0.0000 C 0 0 0 0 0 0 -0.9900 -3.0800 0.0000 C 0 0 0 0 0 0 -1.6800 -3.8300 0.0000 C 0 0 0 0 0 0 -1.3700 -4.7800 0.0000 C 0 0 0 0 0 0 -0.4000 -5.0000 0.0000 C 0 0 0 0 0 0 0.2900 -4.2400 0.0000 C 0 0 0 0 0 0 -2.6700 -3.6200 0.0000 O 0 0 0 0 0 0 -2.9800 -2.6900 0.0000 C 0 0 0 0 0 0 0.3900 -1.6300 0.0000 O 0 0 0 0 0 0 -0.4900 1.9900 0.0000 C 0 0 0 0 0 0 -0.4900 3.0000 0.0000 C 0 0 0 0 0 0 0.3700 3.5100 0.0000 C 0 0 0 0 0 0 1.2300 3.0100 0.0000 C 0 0 0 0 0 0 2.1000 3.5000 0.0000 C 0 0 0 0 0 0 2.1000 4.5000 0.0000 C 0 0 0 0 0 0 1.2400 5.0000 0.0000 C 0 0 0 0 0 0 0.3700 4.5200 0.0000 C 0 0 0 0 0 0 2.9800 4.9900 0.0000 F 0 0 0 0 0 0 -1.3700 3.5200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 16 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 14 15 1 0 17 18 1 0 18 19 1 0 18 26 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 M END > (1082) ST025458 > (1082) C19H17FN2O3S > (1082) 372.420074462891 > (1082) > (1082) 14 > (1082) B > (1082) 7 > (1082) MyriaScreenII > (1082) http://myriascreen.com/ > (1082) C(CC(c1ccc(cc1)F)=O)CSc1nnc(o1)c1cc(OC)ccc1 > (1082) 1-(4-fluorophenyl)-4-[5-(3-methoxyphenyl)(1,3,4-oxadiazol-2-ylthio)]butan-1-on e > (1082) 5 > (1082) 4 > (1082) 7 > (1082) -4.93850374221802 > (1082) 4.34009838104248 > (1082) 3 > (1082) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.9100 0.1800 0.0000 C 0 0 0 0 0 0 -3.9700 1.1800 0.0000 C 0 0 0 0 0 0 -4.8500 1.6600 0.0000 O 0 0 0 0 0 0 -3.1300 1.7000 0.0000 N 0 0 0 0 0 0 -2.2200 1.2200 0.0000 C 0 0 0 0 0 0 -2.1100 0.2600 0.0000 N 0 0 0 0 0 0 -1.1500 0.0400 0.0000 N 0 0 0 0 0 0 -0.6500 0.9200 0.0000 C 0 0 0 0 0 0 0.3600 0.9200 0.0000 S 0 0 0 0 0 0 0.8600 0.0400 0.0000 C 0 0 0 0 0 0 1.8500 0.0400 0.0000 C 0 0 0 0 0 0 2.3400 0.9200 0.0000 C 0 0 0 0 0 0 3.3300 0.9200 0.0000 C 0 0 0 0 0 0 3.8300 0.0400 0.0000 C 0 0 0 0 0 0 3.3300 -0.8300 0.0000 C 0 0 0 0 0 0 2.3400 -0.8300 0.0000 C 0 0 0 0 0 0 1.8500 -1.7000 0.0000 Cl 0 0 0 0 0 0 4.8500 0.0000 0.0000 Cl 0 0 0 0 0 0 -1.3200 1.6600 0.0000 N 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 19 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 19 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 1 0 M END > (1083) ST025460 > (1083) C11H10Cl2N4OS > (1083) 317.198150634766 > (1083) > (1083) 14 > (1083) C > (1083) 7 > (1083) MyriaScreenII > (1083) http://myriascreen.com/ > (1083) CC(Nc1nc([nH]n1)SCc1c(cc(cc1)Cl)Cl)=O > (1083) N-{5-[(2,4-dichlorophenyl)methylthio]-1H-1,2,4-triazol-3-yl}acetamide > (1083) 5 > (1083) 4 > (1083) 3 > (1083) -3.74321317672729 > (1083) 2.31319522857666 > (1083) 1 > (1083) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -2.1600 4.2300 0.0000 C 0 0 0 0 0 0 -2.1600 3.2200 0.0000 O 0 0 0 0 0 0 -1.2900 2.7300 0.0000 C 0 0 0 0 0 0 -1.2900 1.7200 0.0000 C 0 0 0 0 0 0 -0.4100 1.2400 0.0000 C 0 0 0 0 0 0 0.4600 1.7200 0.0000 C 0 0 0 0 0 0 1.3200 1.2400 0.0000 C 0 0 0 0 0 0 1.3200 0.2600 0.0000 C 0 0 0 0 0 0 2.1900 -0.2600 0.0000 N 0 0 0 0 0 0 2.1900 -1.2300 0.0000 C 0 0 0 0 0 0 1.3200 -1.7200 0.0000 C 0 0 0 0 0 0 0.4600 -1.2300 0.0000 S 0 0 0 0 0 0 -0.4300 -1.7200 0.0000 C 0 0 0 0 0 0 -0.4300 -2.7300 0.0000 N 0 0 0 0 0 0 -1.2900 -3.2200 0.0000 C 0 0 0 0 0 0 -1.2900 -4.2300 0.0000 O 0 0 0 0 0 0 -2.1600 -2.7300 0.0000 N 0 0 0 0 0 0 -2.1600 -1.7200 0.0000 C 0 0 0 0 0 0 -3.0500 -1.2300 0.0000 N 0 0 0 0 0 0 -1.2900 -1.2300 0.0000 N 0 0 0 0 0 0 3.0500 -1.7600 0.0000 O 0 0 0 0 0 0 0.4600 2.7300 0.0000 C 0 0 0 0 0 0 -0.4100 3.2200 0.0000 C 0 0 0 0 0 0 -2.1600 1.2400 0.0000 O 0 0 0 0 0 0 -2.1600 0.2300 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 23 2 0 4 5 2 0 4 24 1 0 5 6 1 0 6 7 1 0 6 22 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 21 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 20 1 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 22 23 1 0 24 25 1 0 M END > (1084) ST025500 > (1084) C15H19N5O4S > (1084) 365.413146972656 > (1084) > (1084) 14 > (1084) D > (1084) 7 > (1084) MyriaScreenII > (1084) http://myriascreen.com/ > (1084) COc1ccc(cc1OC)CCNC(CSc1nc(nc(n1)N)O)=O > (1084) 2-(6-amino-4-hydroxy(1,3,5-triazin-2-ylthio))-N-[2-(3,4-dimethoxyphenyl)ethyl] acetamide > (1084) 9 > (1084) 4 > (1084) 9 > (1084) -3.48934030532837 > (1084) 0.591564476490021 > (1084) 4 > (1084) 4 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -0.9900 -0.8600 0.0000 N 0 0 0 0 0 0 0.0000 -0.8600 0.0000 C 0 0 0 0 0 0 0.5000 0.0000 0.0000 N 0 0 0 0 0 0 1.5100 -0.0100 0.0000 C 0 0 0 0 0 0 2.0000 0.8600 0.0000 C 0 0 0 0 0 0 1.5100 1.7300 0.0000 O 0 0 0 0 0 0 3.0100 0.8600 0.0000 C 0 0 0 0 0 0 3.5000 -0.0100 0.0000 C 0 0 0 0 0 0 3.0100 -0.8600 0.0000 C 0 0 0 0 0 0 2.0000 -0.8800 0.0000 C 0 0 0 0 0 0 0.4900 -1.7300 0.0000 S 0 0 0 0 0 0 -1.4900 0.0000 0.0000 C 0 0 0 0 0 0 -2.4800 0.0000 0.0000 C 0 0 0 0 0 0 -2.4800 -1.0000 0.0000 C 0 0 0 0 0 0 -2.4700 1.0100 0.0000 C 0 0 0 0 0 0 -3.5000 -0.0100 0.0000 C 0 0 0 0 0 0 -0.9900 0.8700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 12 17 2 0 13 14 1 0 13 15 1 0 13 16 1 0 M END > (1085) ST025553 > (1085) C12H16N2O2S > (1085) 252.337326049805 > (1085) > (1085) 14 > (1085) E > (1085) 7 > (1085) MyriaScreenII > (1085) http://myriascreen.com/ > (1085) N(C(Nc1c(O)cccc1)=S)C(C(C)(C)C)=O > (1085) N-{[(2-hydroxyphenyl)amino]thioxomethyl}-2,2-dimethylpropanamide > (1085) 4 > (1085) 4 > (1085) 1 > (1085) -3.55856251716614 > (1085) 2.43245363235474 > (1085) 2 > (1085) 3 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -1.3300 0.0600 0.0000 C 0 0 0 0 0 0 -0.8600 -0.8100 0.0000 C 0 0 0 0 0 0 -1.5500 -1.5200 0.0000 N 0 0 0 0 0 0 -2.4400 -1.0900 0.0000 C 0 0 0 0 0 0 -2.3000 -0.1100 0.0000 C 0 0 0 0 0 0 -3.0700 0.5100 0.0000 C 0 0 0 0 0 0 -3.9900 0.1300 0.0000 C 0 0 0 0 0 0 -4.1400 -0.8400 0.0000 C 0 0 0 0 0 0 -3.3500 -1.4500 0.0000 C 0 0 0 0 0 0 -1.3900 -2.4900 0.0000 C 0 0 0 0 0 0 -0.4600 -2.8400 0.0000 C 0 0 0 0 0 0 0.3000 -2.2100 0.0000 C 0 0 0 0 0 0 0.1400 -1.2400 0.0000 C 0 0 0 0 0 0 0.9000 -0.6200 0.0000 C 0 0 0 0 0 0 1.8300 -0.9700 0.0000 C 0 0 0 0 0 0 1.9900 -1.9400 0.0000 C 0 0 0 0 0 0 1.2200 -2.5700 0.0000 C 0 0 0 0 0 0 0.1100 -0.9500 0.0000 O 0 0 0 0 0 0 -0.2200 0.8100 0.0000 C 0 0 0 0 0 0 -0.3200 1.8800 0.0000 C 0 0 0 0 0 0 0.4900 2.4500 0.0000 C 0 0 0 0 0 0 0.3900 3.4300 0.0000 C 0 0 0 0 0 0 1.2000 4.0000 0.0000 C 0 0 0 0 0 0 2.1000 3.5900 0.0000 C 0 0 0 0 0 0 2.9100 4.1600 0.0000 N 0 0 0 0 0 0 2.8100 5.1400 0.0000 O 0 0 0 0 0 0 3.8000 3.7500 0.0000 O 0 0 0 0 0 0 2.1900 2.6000 0.0000 C 0 0 0 0 0 0 1.3900 2.0400 0.0000 C 0 0 0 0 0 0 -1.0700 2.2200 0.0000 O 0 0 0 0 0 0 -1.6400 1.1800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 1 0 1 31 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 20 21 1 0 20 30 2 0 21 22 1 0 21 29 2 0 22 23 2 0 23 24 1 0 24 25 1 0 24 28 2 0 25 26 1 0 25 27 2 0 28 29 1 0 M CHG 2 25 1 26 -1 M END > (1086) ST025624 > (1086) C24H20N2O5 > (1086) 416.433288574219 > (1086) > (1086) 14 > (1086) F > (1086) 7 > (1086) MyriaScreenII > (1086) http://myriascreen.com/ > (1086) N1(C(C(c2c1cccc2)(CC(c1ccc([N+]([O-])=O)cc1)=O)O)=O)CCc1ccccc1 > (1086) 3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indolin-2-one > (1086) 7 > (1086) 4 > (1086) 5 > (1086) -5.09678268432617 > (1086) 4.14843797683716 > (1086) 5 > (1086) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 1.3000 -0.7800 0.0000 C 0 0 0 0 0 0 2.1300 -1.3400 0.0000 N 0 0 0 0 0 0 2.9200 -0.7000 0.0000 N 0 0 0 0 0 0 2.5900 0.2100 0.0000 C 0 0 0 0 0 0 3.1700 1.0400 0.0000 S 0 0 0 0 0 0 2.7300 1.9500 0.0000 C 0 0 0 0 0 0 3.2600 2.7900 0.0000 C 0 0 0 0 0 0 1.5900 0.1700 0.0000 S 0 0 0 0 0 0 0.3500 -1.0300 0.0000 N 0 0 0 0 0 0 -0.3600 -0.3300 0.0000 C 0 0 0 0 0 0 -1.3300 -0.5800 0.0000 C 0 0 0 0 0 0 -2.0400 0.1300 0.0000 C 0 0 0 0 0 0 -2.9900 -0.1200 0.0000 C 0 0 0 0 0 0 -3.2600 -1.0700 0.0000 C 0 0 0 0 0 0 -2.5300 -1.8200 0.0000 C 0 0 0 0 0 0 -1.5800 -1.5300 0.0000 C 0 0 0 0 0 0 -2.7800 -2.7900 0.0000 F 0 0 0 0 0 0 -0.0700 0.6500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 8 1 0 1 9 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 9 10 1 0 10 11 1 0 10 18 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > (1087) ST025765 > (1087) C11H10FN3OS2 > (1087) 283.350433349609 > (1087) > (1087) 14 > (1087) G > (1087) 7 > (1087) MyriaScreenII > (1087) http://myriascreen.com/ > (1087) c1(sc(SCC)nn1)NC(c1cc(F)ccc1)=O > (1087) N-(5-ethylthio(1,3,4-thiadiazol-2-yl))(3-fluorophenyl)carboxamide > (1087) 4 > (1087) 4 > (1087) 3 > (1087) -3.73046112060547 > (1087) 2.14812922477722 > (1087) 1 > (1087) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.0000 0.2600 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 0.2400 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 2.2600 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7600 0.0000 O 0 0 0 0 0 0 2.5900 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -2.2600 0.0000 O 0 0 0 0 0 0 0.0000 -0.7300 0.0000 O 0 0 0 0 0 0 -0.8700 -1.2400 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2600 0.0000 C 0 0 0 0 0 0 -2.5900 0.7600 0.0000 C 0 0 0 0 0 0 -3.4600 0.2600 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7300 0.0000 C 0 0 0 0 0 0 -2.5900 -1.2400 0.0000 C 0 0 0 0 0 0 -0.8700 0.7600 0.0000 N 0 0 0 0 0 0 -0.8700 -2.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 20 2 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 11 2 0 12 13 1 0 13 14 1 0 13 21 2 0 14 15 2 0 14 19 1 0 15 16 1 0 15 20 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (1088) ST025780 > (1088) C16H11NO4 > (1088) 281.267669677734 > (1088) > (1088) 14 > (1088) H > (1088) 7 > (1088) MyriaScreenII > (1088) http://myriascreen.com/ > (1088) c1(nc2ccccc2c(o1)=O)c1c(OC(=O)C)cccc1 > (1088) 2-(4-oxobenzo[d]1,3-oxazin-2-yl)phenyl acetate > (1088) 5 > (1088) 4 > (1088) 3 > (1088) -4.16699600219727 > (1088) 3.06606197357178 > (1088) 4 > (1088) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 1.5400 -1.5600 0.0000 C 0 0 0 0 0 0 0.5300 -1.5800 0.0000 C 0 0 0 0 0 0 0.2400 -2.5100 0.0000 C 0 0 0 0 0 0 1.0500 -3.0900 0.0000 S 0 0 0 0 0 0 1.8400 -2.5100 0.0000 C 0 0 0 0 0 0 2.8000 -2.8500 0.0000 N 0 0 0 0 0 0 -0.1400 -0.8500 0.0000 C 0 0 0 0 0 0 -1.1200 -1.0700 0.0000 C 0 0 0 0 0 0 -1.7900 -0.3300 0.0000 C 0 0 0 0 0 0 -1.4700 0.6400 0.0000 C 0 0 0 0 0 0 -0.5000 0.8600 0.0000 C 0 0 0 0 0 0 0.1800 0.1300 0.0000 C 0 0 0 0 0 0 -2.1300 1.4000 0.0000 C 0 0 0 0 0 0 -3.1100 1.2100 0.0000 C 0 0 0 0 0 0 -1.8100 2.3400 0.0000 C 0 0 0 0 0 0 -2.4700 3.0900 0.0000 C 0 0 0 0 0 0 2.1300 -0.7700 0.0000 C 0 0 0 0 0 0 1.7400 0.1700 0.0000 O 0 0 0 0 0 0 2.3400 0.9700 0.0000 C 0 0 0 0 0 0 3.1100 -0.8900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 17 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 13 15 1 0 15 16 1 0 17 18 1 0 17 20 2 0 18 19 1 0 M END > (1089) ST025819 > (1089) C16H19NO2S > (1089) 289.398406982422 > (1089) > (1089) 14 > (1089) A > (1089) 8 > (1089) MyriaScreenII > (1089) http://myriascreen.com/ > (1089) c1(c(csc1N)c1ccc(C(CC)C)cc1)C(=O)OC > (1089) methyl 2-amino-4-[4-(methylpropyl)phenyl]thiophene-3-carboxylate > (1089) 3 > (1089) 4 > (1089) 3 > (1089) -4.85077667236328 > (1089) 5.35721015930176 > (1089) 2 > (1089) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 2.1500 -0.4400 0.0000 C 0 0 0 0 0 0 2.8800 -1.1200 0.0000 C 0 0 0 0 0 0 3.8900 -0.9400 0.0000 N 0 0 0 0 0 0 2.4600 -2.0100 0.0000 S 0 0 0 0 0 0 1.4700 -1.9000 0.0000 C 0 0 0 0 0 0 1.2600 -0.9400 0.0000 C 0 0 0 0 0 0 0.4000 -0.4200 0.0000 C 0 0 0 0 0 0 0.4000 0.5700 0.0000 C 0 0 0 0 0 0 -0.4600 1.0700 0.0000 C 0 0 0 0 0 0 -1.2900 0.6000 0.0000 C 0 0 0 0 0 0 -1.3200 -0.4200 0.0000 C 0 0 0 0 0 0 -0.4600 -0.9400 0.0000 C 0 0 0 0 0 0 -2.1500 1.1200 0.0000 C 0 0 0 0 0 0 -3.0300 0.6500 0.0000 C 0 0 0 0 0 0 -3.8900 1.1700 0.0000 C 0 0 0 0 0 0 -3.8700 2.1600 0.0000 C 0 0 0 0 0 0 -2.9800 2.6300 0.0000 C 0 0 0 0 0 0 -2.1200 2.1100 0.0000 C 0 0 0 0 0 0 0.8100 -2.6300 0.0000 C 0 0 0 0 0 0 2.2800 0.5700 0.0000 C 0 0 0 0 0 0 3.2200 0.9600 0.0000 O 0 0 0 0 0 0 3.3500 1.9500 0.0000 C 0 0 0 0 0 0 1.4700 1.1700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 19 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 20 21 1 0 20 23 2 0 21 22 1 0 M END > (1090) ST025822 > (1090) C19H23NO2S > (1090) 329.463165283203 > (1090) > (1090) 14 > (1090) B > (1090) 8 > (1090) MyriaScreenII > (1090) http://myriascreen.com/ > (1090) c1(c(sc(c1c1ccc(cc1)C1CCCCC1)C)N)C(=O)OC > (1090) methyl 2-amino-4-(4-cyclohexylphenyl)-5-methylthiophene-3-carboxylate > (1090) 3 > (1090) 3 > (1090) 2 > (1090) -5.43508052825928 > (1090) 6.60096406936646 > (1090) 2 > (1090) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.4900 -1.3100 0.0000 C 0 0 0 0 0 0 -1.9800 -2.1700 0.0000 C 0 0 0 0 0 0 -0.9800 -2.1600 0.0000 C 0 0 0 0 0 0 -0.5000 -1.3000 0.0000 C 0 0 0 0 0 0 -1.0000 -0.4300 0.0000 C 0 0 0 0 0 0 -2.0000 -0.4400 0.0000 C 0 0 0 0 0 0 -0.5100 0.4400 0.0000 N 0 0 0 0 0 0 -1.0100 1.3100 0.0000 C 0 0 0 0 0 0 -2.0100 1.3000 0.0000 O 0 0 0 0 0 0 -0.5200 2.1800 0.0000 N 0 0 0 0 0 0 0.4800 2.1800 0.0000 C 0 0 0 0 0 0 0.9900 1.3100 0.0000 C 0 0 0 0 0 0 0.4800 0.4500 0.0000 C 0 0 0 0 0 0 0.9900 -0.4200 0.0000 O 0 0 0 0 0 0 2.0000 1.3100 0.0000 C 0 0 0 0 0 0 2.4900 0.4400 0.0000 O 0 0 0 0 0 0 0.9800 3.0400 0.0000 O 0 0 0 0 0 0 -2.4800 -3.0400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 13 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 1 0 12 15 2 0 13 14 2 0 15 16 1 0 M END > (1091) ST025835 > (1091) C11H7ClN2O4 > (1091) 266.640350341797 > (1091) > (1091) 14 > (1091) C > (1091) 8 > (1091) MyriaScreenII > (1091) http://myriascreen.com/ > (1091) c1c(Cl)ccc(N2C(NC(C(/C2=O)=C/O)=O)=O)c1 > (1091) 1-(4-chlorophenyl)-5-(hydroxymethylene)-1,3-dihydropyrimidine-2,4,6-trione > (1091) 6 > (1091) 4 > (1091) 1 > (1091) -2.83166456222534 > (1091) -0.206142693758011 > (1091) 4 > (1091) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -1.3500 -0.2000 0.0000 C 0 0 0 0 0 0 -2.0800 -0.8900 0.0000 C 0 0 0 0 0 0 -1.5900 -1.7500 0.0000 O 0 0 0 0 0 0 -3.0800 -0.8900 0.0000 N 0 0 0 0 0 0 -4.0900 -0.9100 0.0000 C 0 0 0 0 0 0 -4.6000 -0.0400 0.0000 C 0 0 0 0 0 0 -5.6100 -0.0600 0.0000 C 0 0 0 0 0 0 -6.0900 -0.9300 0.0000 C 0 0 0 0 0 0 -5.5700 -1.7800 0.0000 C 0 0 0 0 0 0 -4.5700 -1.7800 0.0000 C 0 0 0 0 0 0 -7.0900 -0.9300 0.0000 Cl 0 0 0 0 0 0 -4.1200 0.8400 0.0000 F 0 0 0 0 0 0 -1.4500 0.7800 0.0000 C 0 0 0 0 0 0 -0.5400 1.1900 0.0000 C 0 0 0 0 0 0 0.1300 0.4600 0.0000 C 0 0 0 0 0 0 1.1100 0.3200 0.0000 C 0 0 0 0 0 0 1.7300 1.1300 0.0000 O 0 0 0 0 0 0 2.7300 1.0100 0.0000 C 0 0 0 0 0 0 3.3400 1.7800 0.0000 C 0 0 0 0 0 0 4.3300 1.6600 0.0000 C 0 0 0 0 0 0 4.7100 0.7400 0.0000 C 0 0 0 0 0 0 5.7200 0.6000 0.0000 C 0 0 0 0 0 0 6.0900 -0.3100 0.0000 C 0 0 0 0 0 0 7.0900 -0.4500 0.0000 C 0 0 0 0 0 0 4.1000 -0.0600 0.0000 C 0 0 0 0 0 0 3.1100 0.0700 0.0000 C 0 0 0 0 0 0 -0.3600 -0.4200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 27 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 6 12 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 27 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 26 2 0 19 20 2 0 20 21 1 0 21 22 1 0 21 25 2 0 22 23 1 0 23 24 1 0 25 26 1 0 M END > (1092) ST025853 > (1092) C21H19ClFNO3 > (1092) 387.837890625 > (1092) > (1092) 14 > (1092) D > (1092) 8 > (1092) MyriaScreenII > (1092) http://myriascreen.com/ > (1092) c1(C(Nc2c(cc(cc2)Cl)F)=O)oc(COc2ccc(CCC)cc2)cc1 > (1092) N-(4-chloro-2-fluorophenyl){5-[(4-propylphenoxy)methyl](2-furyl)}carboxamide > (1092) 4 > (1092) 4 > (1092) 4 > (1092) -5.35181856155396 > (1092) 5.89162921905518 > (1092) 3 > (1092) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.3900 0.2000 0.0000 C 0 0 0 0 0 0 -2.1900 -0.4100 0.0000 C 0 0 0 0 0 0 -1.6900 -1.2800 0.0000 O 0 0 0 0 0 0 -3.1900 -0.4100 0.0000 N 0 0 0 0 0 0 -3.6400 0.4800 0.0000 C 0 0 0 0 0 0 -4.6200 0.6900 0.0000 C 0 0 0 0 0 0 -5.4000 0.0800 0.0000 C 0 0 0 0 0 0 -5.3800 -0.9400 0.0000 C 0 0 0 0 0 0 -4.5800 -1.5400 0.0000 C 0 0 0 0 0 0 -3.6200 -1.3100 0.0000 C 0 0 0 0 0 0 -1.4200 1.1900 0.0000 C 0 0 0 0 0 0 -0.4800 1.5400 0.0000 C 0 0 0 0 0 0 0.1300 0.7500 0.0000 C 0 0 0 0 0 0 1.0100 0.2700 0.0000 C 0 0 0 0 0 0 1.8600 0.8000 0.0000 O 0 0 0 0 0 0 2.7600 0.3200 0.0000 C 0 0 0 0 0 0 2.7700 -0.6800 0.0000 C 0 0 0 0 0 0 3.6600 -1.1600 0.0000 C 0 0 0 0 0 0 4.5000 -0.6500 0.0000 C 0 0 0 0 0 0 4.4900 0.3500 0.0000 C 0 0 0 0 0 0 3.6000 0.8300 0.0000 C 0 0 0 0 0 0 5.4000 -1.1300 0.0000 I 0 0 0 0 0 0 -0.4300 -0.0700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 23 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (1093) ST025861 > (1093) C18H20INO3 > (1093) 425.266204833984 > (1093) > (1093) 14 > (1093) E > (1093) 8 > (1093) MyriaScreenII > (1093) http://myriascreen.com/ > (1093) c1(C(N2CCCCCC2)=O)oc(COc2ccc(I)cc2)cc1 > (1093) azaperhydroepinyl 5-[(4-iodophenoxy)methyl](2-furyl) ketone > (1093) 4 > (1093) 4 > (1093) 3 > (1093) -5.29257392883301 > (1093) 5.56451892852783 > (1093) 3 > (1093) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 2.5100 -0.4500 0.0000 C 0 0 0 0 0 0 3.0300 -1.3300 0.0000 C 0 0 0 0 0 0 4.0200 -1.0900 0.0000 C 0 0 0 0 0 0 4.0800 -0.0800 0.0000 C 0 0 0 0 0 0 4.9900 0.3800 0.0000 C 0 0 0 0 0 0 5.8000 -0.1700 0.0000 C 0 0 0 0 0 0 5.7400 -1.1600 0.0000 C 0 0 0 0 0 0 4.8700 -1.6300 0.0000 C 0 0 0 0 0 0 3.1300 0.2900 0.0000 S 0 0 0 0 0 0 2.6300 -2.2300 0.0000 C 0 0 0 0 0 0 2.2400 -3.1400 0.0000 N 0 0 0 0 0 0 1.5200 -0.3900 0.0000 N 0 0 0 0 0 0 1.0500 0.5000 0.0000 C 0 0 0 0 0 0 0.0500 0.5900 0.0000 C 0 0 0 0 0 0 -0.4900 -0.2400 0.0000 C 0 0 0 0 0 0 -1.4400 0.0100 0.0000 C 0 0 0 0 0 0 -1.4700 0.9800 0.0000 C 0 0 0 0 0 0 -2.3200 1.5200 0.0000 C 0 0 0 0 0 0 -3.2200 1.0600 0.0000 O 0 0 0 0 0 0 -4.0800 1.6000 0.0000 C 0 0 0 0 0 0 -4.0500 2.6000 0.0000 C 0 0 0 0 0 0 -4.9300 3.1400 0.0000 C 0 0 0 0 0 0 -5.8000 2.6400 0.0000 C 0 0 0 0 0 0 -5.8000 1.6400 0.0000 C 0 0 0 0 0 0 -4.9600 1.1000 0.0000 C 0 0 0 0 0 0 -4.9700 0.1100 0.0000 Cl 0 0 0 0 0 0 -0.5800 1.3600 0.0000 O 0 0 0 0 0 0 1.6200 1.3400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 9 1 0 1 12 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 3 0 12 13 1 0 13 14 1 0 13 28 2 0 14 15 2 0 14 27 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 27 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 M END > (1094) ST025870 > (1094) C21H17ClN2O3S > (1094) 412.896362304688 > (1094) > (1094) 14 > (1094) F > (1094) 8 > (1094) MyriaScreenII > (1094) http://myriascreen.com/ > (1094) c1(c(c2CCCCc2s1)C#N)NC(c1oc(COc2c(Cl)cccc2)cc1)=O > (1094) {5-[(2-chlorophenoxy)methyl](2-furyl)}-N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]th iophen-2-yl))carboxamide > (1094) 5 > (1094) 4 > (1094) 4 > (1094) -5.21952438354492 > (1094) 5.04431009292603 > (1094) 3 > (1094) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.6100 1.1200 0.0000 C 0 0 0 0 0 0 1.6200 0.9800 0.0000 C 0 0 0 0 0 0 2.2600 1.7600 0.0000 O 0 0 0 0 0 0 2.0200 0.0200 0.0000 N 0 0 0 0 0 0 2.9900 -0.1100 0.0000 C 0 0 0 0 0 0 3.5700 0.7100 0.0000 C 0 0 0 0 0 0 4.5800 0.5700 0.0000 C 0 0 0 0 0 0 4.9800 -0.3400 0.0000 C 0 0 0 0 0 0 4.3700 -1.1700 0.0000 C 0 0 0 0 0 0 3.3900 -1.0300 0.0000 C 0 0 0 0 0 0 1.4500 -0.7900 0.0000 C 0 0 0 0 0 0 0.2100 1.9900 0.0000 C 0 0 0 0 0 0 -0.7600 1.9000 0.0000 C 0 0 0 0 0 0 -0.9800 0.9400 0.0000 C 0 0 0 0 0 0 -1.9200 0.6200 0.0000 C 0 0 0 0 0 0 -2.1400 -0.3400 0.0000 O 0 0 0 0 0 0 -3.1100 -0.6600 0.0000 C 0 0 0 0 0 0 -3.8800 0.0200 0.0000 C 0 0 0 0 0 0 -4.8200 -0.3400 0.0000 C 0 0 0 0 0 0 -4.9800 -1.3500 0.0000 C 0 0 0 0 0 0 -4.2100 -1.9900 0.0000 C 0 0 0 0 0 0 -3.3000 -1.6300 0.0000 C 0 0 0 0 0 0 -3.7100 1.0000 0.0000 O 0 0 0 0 0 0 -2.7900 1.3400 0.0000 C 0 0 0 0 0 0 -0.1200 0.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 25 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 11 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 25 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 23 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 1 0 M END > (1095) ST025892 > (1095) C20H19NO4 > (1095) 337.375213623047 > (1095) > (1095) 14 > (1095) G > (1095) 8 > (1095) MyriaScreenII > (1095) http://myriascreen.com/ > (1095) c1(C(N(c2ccccc2)C)=O)oc(COc2c(OC)cccc2)cc1 > (1095) {5-[(2-methoxyphenoxy)methyl](2-furyl)}-N-methyl-N-benzamide > (1095) 5 > (1095) 4 > (1095) 5 > (1095) -4.76592874526978 > (1095) 4.00411367416382 > (1095) 4 > (1095) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.6200 2.3700 0.0000 C 0 0 0 0 0 0 -3.6000 2.2500 0.0000 C 0 0 0 0 0 0 -4.2200 3.0300 0.0000 O 0 0 0 0 0 0 -3.9900 1.3300 0.0000 N 0 0 0 0 0 0 -4.7200 0.7400 0.0000 C 0 0 0 0 0 0 -4.6300 -0.1200 0.0000 C 0 0 0 0 0 0 -3.6900 -0.5200 0.0000 C 0 0 0 0 0 0 -3.5700 -1.5000 0.0000 C 0 0 0 0 0 0 -4.3600 -2.1000 0.0000 C 0 0 0 0 0 0 -5.3000 -1.7000 0.0000 C 0 0 0 0 0 0 -5.4300 -0.7200 0.0000 C 0 0 0 0 0 0 -4.2300 -3.2700 0.0000 Cl 0 0 0 0 0 0 -2.1000 3.2700 0.0000 C 0 0 0 0 0 0 -1.1200 3.0800 0.0000 C 0 0 0 0 0 0 -1.0300 2.0800 0.0000 C 0 0 0 0 0 0 -0.0900 1.6800 0.0000 C 0 0 0 0 0 0 0.7000 2.2800 0.0000 O 0 0 0 0 0 0 1.6200 1.8900 0.0000 C 0 0 0 0 0 0 1.7500 0.8900 0.0000 C 0 0 0 0 0 0 2.6800 0.5000 0.0000 C 0 0 0 0 0 0 3.4800 1.0800 0.0000 C 0 0 0 0 0 0 4.3900 0.7000 0.0000 C 0 0 0 0 0 0 4.5100 -0.3000 0.0000 C 0 0 0 0 0 0 5.4300 -0.7200 0.0000 C 0 0 0 0 0 0 3.3500 2.0700 0.0000 C 0 0 0 0 0 0 2.4300 2.4600 0.0000 C 0 0 0 0 0 0 -1.9400 1.6700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 27 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 27 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 26 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 25 1 0 22 23 1 0 23 24 1 0 25 26 2 0 M END > (1096) ST025895 > (1096) C22H22ClNO3 > (1096) 383.874328613281 > (1096) > (1096) 14 > (1096) H > (1096) 8 > (1096) MyriaScreenII > (1096) http://myriascreen.com/ > (1096) c1(oc(COc2ccc(CCC)cc2)cc1)C(NCc1ccc(cc1)Cl)=O > (1096) N-[(4-chlorophenyl)methyl]{5-[(4-propylphenoxy)methyl](2-furyl)}carboxamide > (1096) 4 > (1096) 3 > (1096) 5 > (1096) -5.55068588256836 > (1096) 6.20068693161011 > (1096) 3 > (1096) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 5.4300 1.9000 0.0000 C 0 0 0 0 0 0 5.9100 1.0300 0.0000 C 0 0 0 0 0 0 5.3900 0.1800 0.0000 C 0 0 0 0 0 0 4.3900 0.1900 0.0000 C 0 0 0 0 0 0 3.9200 1.0700 0.0000 C 0 0 0 0 0 0 4.4300 1.9100 0.0000 C 0 0 0 0 0 0 2.9000 1.1100 0.0000 O 0 0 0 0 0 0 2.3700 0.2600 0.0000 C 0 0 0 0 0 0 1.3500 0.2700 0.0000 C 0 0 0 0 0 0 0.7000 1.0200 0.0000 C 0 0 0 0 0 0 -0.2200 0.6200 0.0000 C 0 0 0 0 0 0 -0.1300 -0.3700 0.0000 C 0 0 0 0 0 0 -0.9000 -1.0200 0.0000 C 0 0 0 0 0 0 -0.4100 -1.8800 0.0000 O 0 0 0 0 0 0 -1.9000 -1.0200 0.0000 N 0 0 0 0 0 0 -2.9100 -1.0500 0.0000 C 0 0 0 0 0 0 -3.4200 -0.1700 0.0000 C 0 0 0 0 0 0 -4.4300 -0.2000 0.0000 C 0 0 0 0 0 0 -4.9100 -1.0600 0.0000 C 0 0 0 0 0 0 -4.3900 -1.9100 0.0000 C 0 0 0 0 0 0 -3.3900 -1.9100 0.0000 C 0 0 0 0 0 0 -5.9100 -1.0600 0.0000 Cl 0 0 0 0 0 0 -2.9400 0.7100 0.0000 F 0 0 0 0 0 0 0.8600 -0.5800 0.0000 O 0 0 0 0 0 0 3.8900 -0.6700 0.0000 N 0 0 0 0 0 0 2.8900 -0.6600 0.0000 O 0 0 0 0 0 0 4.3700 -1.5400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 25 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 24 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 24 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 23 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 25 26 2 0 25 27 1 0 M CHG 2 25 1 27 -1 M END > (1097) ST025953 > (1097) C18H12ClFN2O5 > (1097) 390.754852294922 > (1097) > (1097) 14 > (1097) A > (1097) 9 > (1097) MyriaScreenII > (1097) http://myriascreen.com/ > (1097) c1ccc([N+]([O-])=O)c(OCc2oc(C(Nc3c(cc(cc3)Cl)F)=O)cc2)c1 > (1097) N-(4-chloro-2-fluorophenyl){5-[(2-nitrophenoxy)methyl](2-furyl)}carboxamide > (1097) 7 > (1097) 4 > (1097) 4 > (1097) -4.65216588973999 > (1097) 4.06289672851563 > (1097) 5 > (1097) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 5.6400 -2.2400 0.0000 C 0 0 0 0 0 0 4.7500 -1.7500 0.0000 C 0 0 0 0 0 0 4.7000 -0.7600 0.0000 C 0 0 0 0 0 0 3.8100 -0.3100 0.0000 C 0 0 0 0 0 0 3.7500 0.6800 0.0000 C 0 0 0 0 0 0 2.8500 1.1300 0.0000 C 0 0 0 0 0 0 2.0100 0.6200 0.0000 C 0 0 0 0 0 0 2.0700 -0.3900 0.0000 C 0 0 0 0 0 0 2.9700 -0.8400 0.0000 C 0 0 0 0 0 0 1.1200 1.0600 0.0000 O 0 0 0 0 0 0 0.2900 0.5200 0.0000 C 0 0 0 0 0 0 -0.6200 0.9700 0.0000 C 0 0 0 0 0 0 -0.6400 1.9800 0.0000 C 0 0 0 0 0 0 -1.6100 2.2400 0.0000 C 0 0 0 0 0 0 -2.1900 1.3800 0.0000 C 0 0 0 0 0 0 -3.1800 1.3100 0.0000 C 0 0 0 0 0 0 -3.7400 2.1300 0.0000 O 0 0 0 0 0 0 -3.6300 0.4200 0.0000 N 0 0 0 0 0 0 -4.6200 0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -0.7400 0.0000 C 0 0 0 0 0 0 -3.8600 -1.1800 0.0000 C 0 0 0 0 0 0 -3.1600 -0.4600 0.0000 N 0 0 0 0 0 0 -5.6400 -1.2000 0.0000 Cl 0 0 0 0 0 0 -1.5500 0.6300 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 24 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 24 1 0 16 17 2 0 16 18 1 0 18 19 1 0 18 22 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (1098) ST025968 > (1098) C18H17ClN2O3 > (1098) 344.79736328125 > (1098) > (1098) 14 > (1098) B > (1098) 9 > (1098) MyriaScreenII > (1098) http://myriascreen.com/ > (1098) CCCc1ccc(OCc2oc(C(n3ncc(c3)Cl)=O)cc2)cc1 > (1098) 4-chloropyrazolyl 5-[(4-propylphenoxy)methyl](2-furyl) ketone > (1098) 5 > (1098) 4 > (1098) 4 > (1098) -4.8079309463501 > (1098) 4.30767488479614 > (1098) 3 > (1098) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 4.7000 -2.3800 0.0000 C 0 0 0 0 0 0 3.8200 -1.9000 0.0000 C 0 0 0 0 0 0 2.9500 -2.4100 0.0000 C 0 0 0 0 0 0 2.0900 -1.9200 0.0000 C 0 0 0 0 0 0 2.0800 -0.9100 0.0000 C 0 0 0 0 0 0 2.9400 -0.4200 0.0000 C 0 0 0 0 0 0 3.8100 -0.9100 0.0000 C 0 0 0 0 0 0 2.9400 0.5800 0.0000 N 0 0 0 0 0 0 2.0800 1.0400 0.0000 O 0 0 0 0 0 0 3.8100 1.0600 0.0000 O 0 0 0 0 0 0 1.2200 -0.4000 0.0000 O 0 0 0 0 0 0 0.3900 -0.9400 0.0000 C 0 0 0 0 0 0 -0.5000 -0.4900 0.0000 C 0 0 0 0 0 0 -1.3800 -0.9600 0.0000 C 0 0 0 0 0 0 -2.1100 -0.2700 0.0000 C 0 0 0 0 0 0 -1.6800 0.6500 0.0000 C 0 0 0 0 0 0 -2.1400 1.5300 0.0000 C 0 0 0 0 0 0 -1.6400 2.4100 0.0000 O 0 0 0 0 0 0 -3.1400 1.5300 0.0000 N 0 0 0 0 0 0 -3.7600 0.7200 0.0000 C 0 0 0 0 0 0 -4.7000 1.0600 0.0000 C 0 0 0 0 0 0 -4.6600 2.0800 0.0000 C 0 0 0 0 0 0 -3.7000 2.3300 0.0000 C 0 0 0 0 0 0 -0.6800 0.5200 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 11 1 0 6 7 2 0 6 8 1 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 24 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 24 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 23 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M CHG 2 8 1 10 -1 M END > (1099) ST025979 > (1099) C17H18N2O5 > (1099) 330.340393066406 > (1099) > (1099) 14 > (1099) C > (1099) 9 > (1099) MyriaScreenII > (1099) http://myriascreen.com/ > (1099) Cc1cc([N+]([O-])=O)c(OCc2oc(C(=O)N3CCCC3)cc2)cc1 > (1099) 5-[(4-methyl-2-nitrophenoxy)methyl](2-furyl) pyrrolidinyl ketone > (1099) 7 > (1099) 4 > (1099) 4 > (1099) -4.4850640296936 > (1099) 3.54375815391541 > (1099) 5 > (1099) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -1.9600 1.1000 0.0000 C 0 0 0 0 0 0 -2.8900 0.7200 0.0000 C 0 0 0 0 0 0 -3.6800 1.3400 0.0000 O 0 0 0 0 0 0 -3.0200 -0.2700 0.0000 N 0 0 0 0 0 0 -3.9500 -0.6500 0.0000 C 0 0 0 0 0 0 -4.7400 -0.0400 0.0000 C 0 0 0 0 0 0 -5.6600 -0.4200 0.0000 C 0 0 0 0 0 0 -5.8000 -1.4000 0.0000 C 0 0 0 0 0 0 -5.0100 -2.0200 0.0000 C 0 0 0 0 0 0 -4.0900 -1.6400 0.0000 C 0 0 0 0 0 0 -3.3000 -2.2700 0.0000 Cl 0 0 0 0 0 0 -6.4600 0.2000 0.0000 Cl 0 0 0 0 0 0 -1.8300 2.0900 0.0000 C 0 0 0 0 0 0 -0.8500 2.2700 0.0000 C 0 0 0 0 0 0 -0.3700 1.4000 0.0000 C 0 0 0 0 0 0 0.6200 1.2900 0.0000 C 0 0 0 0 0 0 1.0200 0.3800 0.0000 O 0 0 0 0 0 0 2.0200 0.2700 0.0000 C 0 0 0 0 0 0 2.6100 1.0800 0.0000 C 0 0 0 0 0 0 3.6000 0.9800 0.0000 C 0 0 0 0 0 0 4.0200 0.0700 0.0000 C 0 0 0 0 0 0 5.0200 -0.0100 0.0000 C 0 0 0 0 0 0 5.4500 -0.9100 0.0000 C 0 0 0 0 0 0 6.4600 -0.9900 0.0000 C 0 0 0 0 0 0 3.4300 -0.7400 0.0000 C 0 0 0 0 0 0 2.4300 -0.6400 0.0000 C 0 0 0 0 0 0 -1.0600 0.6700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 27 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 7 12 1 0 8 9 2 0 9 10 1 0 10 11 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 27 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 26 2 0 19 20 2 0 20 21 1 0 21 22 1 0 21 25 2 0 22 23 1 0 23 24 1 0 25 26 1 0 M END > (1100) ST026004 > (1100) C21H19Cl2NO3 > (1100) 404.292205810547 > (1100) > (1100) 14 > (1100) D > (1100) 9 > (1100) MyriaScreenII > (1100) http://myriascreen.com/ > (1100) c1(C(Nc2cc(Cl)ccc2Cl)=O)oc(COc2ccc(cc2)CCC)cc1 > (1100) N-(2,5-dichlorophenyl){5-[(4-propylphenoxy)methyl](2-furyl)}carboxamide > (1100) 4 > (1100) 3 > (1100) 4 > (1100) -5.55675792694092 > (1100) 6.32779026031494 > (1100) 3 > (1100) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 -3.5500 -0.2700 0.0000 C 0 0 0 0 0 0 -4.4300 0.2300 0.0000 C 0 0 0 0 0 0 -5.1800 -0.4400 0.0000 C 0 0 0 0 0 0 -4.8100 -1.3500 0.0000 C 0 0 0 0 0 0 -5.2900 -2.2300 0.0000 C 0 0 0 0 0 0 -3.7700 -1.2600 0.0000 S 0 0 0 0 0 0 -6.1800 -0.2000 0.0000 C 0 0 0 0 0 0 -4.5100 1.2400 0.0000 C 0 0 0 0 0 0 -3.7000 1.8300 0.0000 O 0 0 0 0 0 0 -5.4300 1.6700 0.0000 O 0 0 0 0 0 0 -6.1900 1.2700 0.0000 C 0 0 0 0 0 0 -2.6200 0.1300 0.0000 N 0 0 0 0 0 0 -1.6900 0.4900 0.0000 C 0 0 0 0 0 0 -0.9200 -0.1300 0.0000 C 0 0 0 0 0 0 -0.9800 -1.1200 0.0000 C 0 0 0 0 0 0 -0.0500 -1.4800 0.0000 C 0 0 0 0 0 0 0.5900 -0.7000 0.0000 C 0 0 0 0 0 0 1.5800 -0.8600 0.0000 C 0 0 0 0 0 0 2.2200 -0.0800 0.0000 O 0 0 0 0 0 0 3.2200 -0.2400 0.0000 C 0 0 0 0 0 0 3.8400 0.5400 0.0000 C 0 0 0 0 0 0 4.8300 0.3800 0.0000 C 0 0 0 0 0 0 5.1800 -0.5600 0.0000 C 0 0 0 0 0 0 6.1900 -0.7200 0.0000 C 0 0 0 0 0 0 4.5500 -1.3300 0.0000 C 0 0 0 0 0 0 3.5700 -1.1700 0.0000 C 0 0 0 0 0 0 3.4900 1.4600 0.0000 N 0 0 0 0 0 0 4.1100 2.2300 0.0000 O 0 0 0 0 0 0 2.4900 1.6200 0.0000 O 0 0 0 0 0 0 0.0500 0.1300 0.0000 O 0 0 0 0 0 0 -1.5500 1.4800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 2 8 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 6 1 0 8 9 2 0 8 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 13 31 2 0 14 15 2 0 14 30 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 30 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 26 1 0 21 22 1 0 21 27 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 27 28 2 0 27 29 1 0 M CHG 2 27 1 29 -1 M END > (1101) ST026005 > (1101) C21H20N2O7S > (1101) 444.465087890625 > (1101) > (1101) 14 > (1101) E > (1101) 9 > (1101) MyriaScreenII > (1101) http://myriascreen.com/ > (1101) c1(c(c(C)c(s1)C)C(=O)OC)NC(c1oc(COc2c([N+]([O-])=O)cc(cc2)C)cc1)=O > (1101) methyl 4,5-dimethyl-2-({5-[(4-methyl-2-nitrophenoxy)methyl](2-furyl)}carbonyla mino)thiophene-3-carboxylate > (1101) 9 > (1101) 4 > (1101) 6 > (1101) -5.19673299789429 > (1101) 4.66105318069458 > (1101) 7 > (1101) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 0.4200 -0.2600 0.0000 C 0 0 0 0 0 0 1.0200 -1.0500 0.0000 C 0 0 0 0 0 0 0.6700 -2.0000 0.0000 O 0 0 0 0 0 0 1.9900 -0.8300 0.0000 N 0 0 0 0 0 0 2.2800 0.1200 0.0000 N 0 0 0 0 0 0 3.2500 0.3500 0.0000 C 0 0 0 0 0 0 3.5400 1.3100 0.0000 O 0 0 0 0 0 0 3.9400 -0.3700 0.0000 N 0 0 0 0 0 0 4.9100 -0.1400 0.0000 C 0 0 0 0 0 0 5.5900 -0.8800 0.0000 C 0 0 0 0 0 0 6.5700 -0.6400 0.0000 C 0 0 0 0 0 0 6.8600 0.3100 0.0000 C 0 0 0 0 0 0 6.1800 1.0400 0.0000 C 0 0 0 0 0 0 6.4700 2.0000 0.0000 C 0 0 0 0 0 0 5.2000 0.8100 0.0000 C 0 0 0 0 0 0 0.7000 0.6700 0.0000 C 0 0 0 0 0 0 -0.0900 1.2500 0.0000 C 0 0 0 0 0 0 -0.9000 0.6600 0.0000 C 0 0 0 0 0 0 -1.8500 0.9400 0.0000 C 0 0 0 0 0 0 -2.5700 0.2600 0.0000 O 0 0 0 0 0 0 -3.5400 0.5400 0.0000 C 0 0 0 0 0 0 -4.2600 -0.1600 0.0000 C 0 0 0 0 0 0 -5.2400 0.1300 0.0000 C 0 0 0 0 0 0 -5.4600 1.1000 0.0000 C 0 0 0 0 0 0 -4.7300 1.8100 0.0000 C 0 0 0 0 0 0 -3.7800 1.5300 0.0000 C 0 0 0 0 0 0 -6.4500 1.1900 0.0000 C 0 0 0 0 0 0 -6.8600 0.3100 0.0000 C 0 0 0 0 0 0 -6.1000 -0.4000 0.0000 C 0 0 0 0 0 0 -0.5900 -0.2700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 30 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 30 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 23 29 1 0 24 25 1 0 24 27 1 0 25 26 2 0 27 28 1 0 28 29 1 0 M END > (1102) ST026031 > (1102) C23H23N3O4 > (1102) 405.453430175781 > (1102) > (1102) 14 > (1102) F > (1102) 9 > (1102) MyriaScreenII > (1102) http://myriascreen.com/ > (1102) c1(C(NNC(Nc2cc(C)ccc2)=O)=O)oc(COc2cc3CCCc3cc2)cc1 > (1102) [5-(indan-5-yloxymethyl)(2-furyl)]-N-{[N-(3-methylphenyl)carbamoyl]amino}carbo xamide > (1102) 7 > (1102) 4 > (1102) 5 > (1102) -4.91545295715332 > (1102) 4.47256898880005 > (1102) 4 > (1102) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 1.5600 1.4400 0.0000 C 0 0 0 0 0 0 2.5700 1.3000 0.0000 C 0 0 0 0 0 0 3.2100 2.0700 0.0000 O 0 0 0 0 0 0 2.9600 0.3400 0.0000 N 0 0 0 0 0 0 3.9400 0.2100 0.0000 C 0 0 0 0 0 0 4.3300 -0.7100 0.0000 C 0 0 0 0 0 0 5.3000 -0.8400 0.0000 C 0 0 0 0 0 0 5.9100 -0.0200 0.0000 C 0 0 0 0 0 0 5.5200 0.8900 0.0000 C 0 0 0 0 0 0 4.5100 1.0300 0.0000 C 0 0 0 0 0 0 1.1700 2.3000 0.0000 C 0 0 0 0 0 0 0.2000 2.2100 0.0000 C 0 0 0 0 0 0 -0.0200 1.2500 0.0000 C 0 0 0 0 0 0 -0.9600 0.9300 0.0000 C 0 0 0 0 0 0 -1.1700 -0.0200 0.0000 O 0 0 0 0 0 0 -2.1400 -0.3400 0.0000 C 0 0 0 0 0 0 -2.3200 -1.3000 0.0000 C 0 0 0 0 0 0 -3.2400 -1.6600 0.0000 C 0 0 0 0 0 0 -4.0000 -1.0300 0.0000 C 0 0 0 0 0 0 -4.9700 -1.3400 0.0000 C 0 0 0 0 0 0 -5.9100 -1.7100 0.0000 C 0 0 0 0 0 0 -4.6000 -2.3000 0.0000 C 0 0 0 0 0 0 -5.3000 -0.3900 0.0000 C 0 0 0 0 0 0 -3.8400 -0.0200 0.0000 C 0 0 0 0 0 0 -2.9000 0.3400 0.0000 C 0 0 0 0 0 0 0.8400 0.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 26 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 26 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 25 2 0 17 18 2 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 1 0 20 22 1 0 20 23 1 0 24 25 1 0 M END > (1103) ST026053 > (1103) C22H23NO3 > (1103) 349.429565429688 > (1103) > (1103) 14 > (1103) G > (1103) 9 > (1103) MyriaScreenII > (1103) http://myriascreen.com/ > (1103) c1(C(Nc2ccccc2)=O)oc(COc2ccc(C(C)(C)C)cc2)cc1 > (1103) (5-{[4-(tert-butyl)phenoxy]methyl}(2-furyl))-N-benzamide > (1103) 4 > (1103) 4 > (1103) 3 > (1103) -5.36092042922974 > (1103) 5.93760395050049 > (1103) 3 > (1103) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 5.6200 -1.1300 0.0000 N 0 0 0 0 0 0 4.6600 -0.8900 0.0000 C 0 0 0 0 0 0 3.9200 -1.6000 0.0000 C 0 0 0 0 0 0 2.9700 -1.3400 0.0000 C 0 0 0 0 0 0 2.7000 -0.3800 0.0000 C 0 0 0 0 0 0 1.7400 -0.1100 0.0000 N 0 0 0 0 0 0 1.4900 0.8700 0.0000 C 0 0 0 0 0 0 0.4900 1.1100 0.0000 C 0 0 0 0 0 0 -0.3000 0.5100 0.0000 O 0 0 0 0 0 0 -1.1300 1.0500 0.0000 C 0 0 0 0 0 0 -0.8400 2.0300 0.0000 C 0 0 0 0 0 0 0.1500 2.0700 0.0000 C 0 0 0 0 0 0 -2.1100 0.8000 0.0000 C 0 0 0 0 0 0 -2.3900 -0.1400 0.0000 O 0 0 0 0 0 0 -3.3600 -0.3800 0.0000 C 0 0 0 0 0 0 -3.6300 -1.3600 0.0000 C 0 0 0 0 0 0 -4.6100 -1.6200 0.0000 C 0 0 0 0 0 0 -5.3100 -0.9100 0.0000 C 0 0 0 0 0 0 -6.2800 -1.1600 0.0000 Cl 0 0 0 0 0 0 -5.0600 0.0700 0.0000 C 0 0 0 0 0 0 -4.0900 0.3300 0.0000 C 0 0 0 0 0 0 2.1700 1.6200 0.0000 O 0 0 0 0 0 0 3.4200 0.3200 0.0000 C 0 0 0 0 0 0 4.3800 0.0600 0.0000 C 0 0 0 0 0 0 2.2900 -2.0500 0.0000 O 0 0 0 0 0 0 1.3400 -1.8200 0.0000 C 0 0 0 0 0 0 5.8900 -2.0700 0.0000 O 0 0 0 0 0 0 6.2800 -0.4100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 27 1 0 1 28 2 0 2 3 2 0 2 24 1 0 3 4 1 0 4 5 2 0 4 25 1 0 5 6 1 0 5 23 1 0 6 7 1 0 7 8 1 0 7 22 2 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 21 2 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 23 24 2 0 25 26 1 0 M CHG 2 1 1 27 -1 M END > (1104) ST026101 > (1104) C19H15ClN2O6 > (1104) 402.790679931641 > (1104) > (1104) 14 > (1104) H > (1104) 9 > (1104) MyriaScreenII > (1104) http://myriascreen.com/ > (1104) [N+](c1cc(OC)c(NC(c2oc(COc3ccc(cc3)Cl)cc2)=O)cc1)([O-])=O > (1104) {5-[(4-chlorophenoxy)methyl](2-furyl)}-N-(2-methoxy-4-nitrophenyl)carboxamide > (1104) 8 > (1104) 4 > (1104) 4 > (1104) -4.71538400650024 > (1104) 3.92504191398621 > (1104) 6 > (1104) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.3100 -0.5000 0.0000 C 0 0 0 0 0 0 0.3100 0.4700 0.0000 C 0 0 0 0 0 0 -0.5500 0.9900 0.0000 C 0 0 0 0 0 0 -1.4400 0.5000 0.0000 C 0 0 0 0 0 0 -1.4400 -0.5200 0.0000 C 0 0 0 0 0 0 -2.3000 -1.0100 0.0000 C 0 0 0 0 0 0 -3.1600 -0.5000 0.0000 C 0 0 0 0 0 0 -3.1600 0.4700 0.0000 C 0 0 0 0 0 0 -2.3000 0.9900 0.0000 C 0 0 0 0 0 0 -0.5500 -1.0100 0.0000 N 0 0 0 0 0 0 -0.5500 1.9800 0.0000 C 0 0 0 0 0 0 0.3100 2.5000 0.0000 O 0 0 0 0 0 0 1.1700 2.0000 0.0000 C 0 0 0 0 0 0 -1.4400 2.4800 0.0000 O 0 0 0 0 0 0 1.1700 -1.0100 0.0000 C 0 0 0 0 0 0 2.0300 -0.5000 0.0000 C 0 0 0 0 0 0 2.8900 -1.0100 0.0000 C 0 0 0 0 0 0 2.9100 -2.0000 0.0000 C 0 0 0 0 0 0 2.0500 -2.5000 0.0000 C 0 0 0 0 0 0 1.1900 -2.0000 0.0000 C 0 0 0 0 0 0 2.1100 0.3900 0.0000 O 0 0 0 0 0 0 3.1600 0.8300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 15 1 0 2 3 2 0 3 4 1 0 3 11 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 10 1 0 6 7 2 0 7 8 1 0 8 9 2 0 11 12 1 0 11 14 2 0 12 13 1 0 15 16 1 0 15 20 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 1 0 M END > (1105) ST026108 > (1105) C18H15NO3 > (1105) 293.322052001953 > (1105) > (1105) 14 > (1105) A > (1105) 10 > (1105) MyriaScreenII > (1105) http://myriascreen.com/ > (1105) c1(nc2ccccc2c(c1)C(=O)OC)c1c(OC)cccc1 > (1105) methyl 2-(2-methoxyphenyl)quinoline-4-carboxylate > (1105) 4 > (1105) 4 > (1105) 4 > (1105) -4.77124166488647 > (1105) 4.52395296096802 > (1105) 3 > (1105) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -5.4800 2.4300 0.0000 C 0 0 0 0 0 0 -4.4700 2.4400 0.0000 C 0 0 0 0 0 0 -4.0000 3.3100 0.0000 C 0 0 0 0 0 0 -3.0000 3.3400 0.0000 C 0 0 0 0 0 0 -2.5000 2.4800 0.0000 C 0 0 0 0 0 0 -2.9800 1.6100 0.0000 C 0 0 0 0 0 0 -3.9800 1.6000 0.0000 C 0 0 0 0 0 0 -1.5000 2.4800 0.0000 S 0 0 0 0 0 0 -1.4700 1.4800 0.0000 O 0 0 0 0 0 0 -1.5000 3.5000 0.0000 O 0 0 0 0 0 0 -0.5000 2.5100 0.0000 N 0 0 0 0 0 0 0.0200 1.6700 0.0000 C 0 0 0 0 0 0 1.0200 1.6800 0.0000 C 0 0 0 0 0 0 1.5200 0.8400 0.0000 C 0 0 0 0 0 0 1.0200 -0.0200 0.0000 C 0 0 0 0 0 0 0.0200 -0.0400 0.0000 C 0 0 0 0 0 0 -0.4800 0.8300 0.0000 C 0 0 0 0 0 0 1.5200 -0.8900 0.0000 N 0 0 0 0 0 0 2.5200 -0.8900 0.0000 C 0 0 0 0 0 0 3.0300 -1.7400 0.0000 C 0 0 0 0 0 0 4.0300 -1.7300 0.0000 C 0 0 0 0 0 0 4.4900 -0.8400 0.0000 C 0 0 0 0 0 0 5.4800 -0.8800 0.0000 O 0 0 0 0 0 0 3.9400 0.0400 0.0000 O 0 0 0 0 0 0 4.5700 -2.6100 0.0000 C 0 0 0 0 0 0 4.0800 -3.4900 0.0000 C 0 0 0 0 0 0 3.0800 -3.5000 0.0000 C 0 0 0 0 0 0 2.5600 -2.6400 0.0000 C 0 0 0 0 0 0 3.0100 -0.0100 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 19 20 1 0 19 29 2 0 20 21 1 0 20 28 1 0 21 22 1 0 21 25 1 0 22 23 1 0 22 24 2 0 25 26 1 0 26 27 2 0 27 28 1 0 M END > (1106) ST026130 > (1106) C21H22N2O5S > (1106) 414.482147216797 > (1106) > (1106) 14 > (1106) B > (1106) 10 > (1106) MyriaScreenII > (1106) http://myriascreen.com/ > (1106) Cc1ccc(S(Nc2ccc(NC(C3C(C(=O)O)CC=CC3)=O)cc2)(=O)=O)cc1 > (1106) 6-[N-(4-{[(4-methylphenyl)sulfonyl]amino}phenyl)carbamoyl]cyclohex-3-enecarbox ylic acid > (1106) 7 > (1106) 4 > (1106) 3 > (1106) -4.981285572052 > (1106) 4.72779655456543 > (1106) 5 > (1106) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 5.0800 -2.3500 0.0000 N 0 0 0 0 0 0 4.0700 -2.1400 0.0000 N 0 0 0 0 0 0 3.9600 -1.1400 0.0000 C 0 0 0 0 0 0 4.8900 -0.7400 0.0000 C 0 0 0 0 0 0 5.5500 -1.4600 0.0000 N 0 0 0 0 0 0 3.1000 -0.6700 0.0000 S 0 0 0 0 0 0 2.2300 -1.1700 0.0000 C 0 0 0 0 0 0 1.3800 -0.6700 0.0000 C 0 0 0 0 0 0 0.4800 -1.1700 0.0000 C 0 0 0 0 0 0 -0.3800 -0.6700 0.0000 C 0 0 0 0 0 0 -0.3800 0.3500 0.0000 C 0 0 0 0 0 0 -1.2400 0.8300 0.0000 C 0 0 0 0 0 0 -2.1000 0.3500 0.0000 N 0 0 0 0 0 0 -2.9600 0.8300 0.0000 C 0 0 0 0 0 0 -3.8300 0.3500 0.0000 C 0 0 0 0 0 0 -4.6900 0.8300 0.0000 C 0 0 0 0 0 0 -4.6900 1.8500 0.0000 C 0 0 0 0 0 0 -3.8300 2.3200 0.0000 C 0 0 0 0 0 0 -2.9600 1.8500 0.0000 C 0 0 0 0 0 0 -5.5500 2.3500 0.0000 C 0 0 0 0 0 0 -3.8300 -0.6400 0.0000 C 0 0 0 0 0 0 -1.2400 1.8500 0.0000 O 0 0 0 0 0 0 0.4800 0.8300 0.0000 C 0 0 0 0 0 0 1.3800 0.3500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 24 2 0 9 10 2 0 10 11 1 0 11 12 1 0 11 23 2 0 12 13 1 0 12 22 2 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 15 21 1 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 23 24 1 0 M END > (1107) ST026170 > (1107) C18H18N4OS > (1107) 338.433288574219 > (1107) > (1107) 14 > (1107) C > (1107) 10 > (1107) MyriaScreenII > (1107) http://myriascreen.com/ > (1107) n1[nH]c(SCc2ccc(C(Nc3c(cc(cc3)C)C)=O)cc2)cn1 > (1107) N-(2,4-dimethylphenyl)[4-(1H-1,2,3-triazol-5-ylthiomethyl)phenyl]carboxamide > (1107) 5 > (1107) 4 > (1107) 2 > (1107) -4.78709316253662 > (1107) 4.8023362159729 > (1107) 1 > (1107) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 1.8500 -0.5200 0.0000 C 0 0 0 0 0 0 2.6600 0.0300 0.0000 N 0 0 0 0 0 0 3.4500 -0.5700 0.0000 C 0 0 0 0 0 0 3.1400 -1.5200 0.0000 C 0 0 0 0 0 0 2.1400 -1.4900 0.0000 N 0 0 0 0 0 0 3.8100 -2.2700 0.0000 C 0 0 0 0 0 0 4.7800 -2.0600 0.0000 C 0 0 0 0 0 0 5.0900 -1.1200 0.0000 C 0 0 0 0 0 0 4.4400 -0.3700 0.0000 C 0 0 0 0 0 0 6.0700 -0.9400 0.0000 C 0 0 0 0 0 0 0.9000 -0.2300 0.0000 S 0 0 0 0 0 0 0.0300 -0.7300 0.0000 C 0 0 0 0 0 0 -0.8300 -0.2300 0.0000 C 0 0 0 0 0 0 -0.8300 0.7400 0.0000 C 0 0 0 0 0 0 -1.7300 1.2700 0.0000 C 0 0 0 0 0 0 -2.6000 0.7700 0.0000 C 0 0 0 0 0 0 -3.4600 1.2700 0.0000 C 0 0 0 0 0 0 -4.3300 0.7400 0.0000 N 0 0 0 0 0 0 -4.3300 -0.2300 0.0000 C 0 0 0 0 0 0 -5.2000 -0.7300 0.0000 C 0 0 0 0 0 0 -6.0700 -0.2300 0.0000 O 0 0 0 0 0 0 -6.0700 0.7400 0.0000 C 0 0 0 0 0 0 -5.2000 1.2400 0.0000 C 0 0 0 0 0 0 -3.4600 2.2700 0.0000 O 0 0 0 0 0 0 -2.6000 -0.2600 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 26 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 25 1 0 17 18 1 0 17 24 2 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 25 26 2 0 M END > (1108) ST026201 > (1108) C20H21N3O2S > (1108) 367.471771240234 > (1108) > (1108) 14 > (1108) D > (1108) 10 > (1108) MyriaScreenII > (1108) http://myriascreen.com/ > (1108) c1(nc2cc(C)ccc2[nH]1)SCc1ccc(C(N2CCOCC2)=O)cc1 > (1108) 4-[(5-methylbenzimidazol-2-ylthio)methyl]phenyl morpholin-4-yl ketone > (1108) 5 > (1108) 4 > (1108) 2 > (1108) -4.89218330383301 > (1108) 3.91188311576843 > (1108) 2 > (1108) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 1.6900 -0.5200 0.0000 C 0 0 0 0 0 0 2.5100 0.0300 0.0000 N 0 0 0 0 0 0 3.2900 -0.5700 0.0000 C 0 0 0 0 0 0 2.9800 -1.5200 0.0000 C 0 0 0 0 0 0 1.9800 -1.4900 0.0000 N 0 0 0 0 0 0 3.6500 -2.2700 0.0000 C 0 0 0 0 0 0 4.6200 -2.0600 0.0000 C 0 0 0 0 0 0 4.9400 -1.1200 0.0000 C 0 0 0 0 0 0 4.2800 -0.3700 0.0000 C 0 0 0 0 0 0 5.9100 -0.9400 0.0000 O 0 0 0 0 0 0 6.2300 -0.0100 0.0000 C 0 0 0 0 0 0 0.7400 -0.2300 0.0000 S 0 0 0 0 0 0 -0.1200 -0.7300 0.0000 C 0 0 0 0 0 0 -0.9900 -0.2300 0.0000 C 0 0 0 0 0 0 -0.9900 0.7400 0.0000 C 0 0 0 0 0 0 -1.8900 1.2700 0.0000 C 0 0 0 0 0 0 -2.7600 0.7700 0.0000 C 0 0 0 0 0 0 -3.6200 1.2700 0.0000 C 0 0 0 0 0 0 -4.4900 0.7400 0.0000 N 0 0 0 0 0 0 -4.4900 -0.2300 0.0000 C 0 0 0 0 0 0 -5.3600 -0.7300 0.0000 C 0 0 0 0 0 0 -6.2300 -0.2300 0.0000 O 0 0 0 0 0 0 -6.2300 0.7400 0.0000 C 0 0 0 0 0 0 -5.3600 1.2400 0.0000 C 0 0 0 0 0 0 -3.6200 2.2700 0.0000 O 0 0 0 0 0 0 -2.7600 -0.2600 0.0000 C 0 0 0 0 0 0 -1.8900 -0.7600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 12 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 27 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 26 1 0 18 19 1 0 18 25 2 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 26 27 2 0 M END > (1109) ST026211 > (1109) C20H21N3O3S > (1109) 383.471160888672 > (1109) > (1109) 14 > (1109) E > (1109) 10 > (1109) MyriaScreenII > (1109) http://myriascreen.com/ > (1109) c1(nc2cc(OC)ccc2[nH]1)SCc1ccc(C(N2CCOCC2)=O)cc1 > (1109) 4-[(5-methoxybenzimidazol-2-ylthio)methyl]phenyl morpholin-4-yl ketone > (1109) 6 > (1109) 4 > (1109) 3 > (1109) -4.72982549667358 > (1109) 3.24610471725464 > (1109) 3 > (1109) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1000 0.6200 0.0000 C 0 0 0 0 0 0 -1.1000 0.6200 0.0000 C 0 0 0 0 0 0 -0.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.1000 -1.1200 0.0000 C 0 0 0 0 0 0 -2.1000 -1.1200 0.0000 C 0 0 0 0 0 0 0.2700 0.2500 0.0000 N 0 0 0 0 0 0 1.1300 -0.2500 0.0000 C 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 2.8700 -0.2500 0.0000 O 0 0 0 0 0 0 3.7300 0.2500 0.0000 C 0 0 0 0 0 0 4.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.7300 1.2500 0.0000 O 0 0 0 0 0 0 1.1300 -1.2500 0.0000 O 0 0 0 0 0 0 -3.6000 -0.2500 0.0000 S 0 0 0 0 0 0 -4.6000 -0.2500 0.0000 N 0 0 0 0 0 0 -3.6000 0.7500 0.0000 O 0 0 0 0 0 0 -3.6000 -1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 15 16 1 0 15 17 2 0 15 18 2 0 M END > (1110) ST026258 > (1110) C10H12N2O5S > (1110) 272.281768798828 > (1110) > (1110) 14 > (1110) F > (1110) 10 > (1110) MyriaScreenII > (1110) http://myriascreen.com/ > (1110) c1(ccc(cc1)NC(COC(C)=O)=O)S(N)(=O)=O > (1110) [N-(4-sulfamoylphenyl)carbamoyl]methyl acetate > (1110) 7 > (1110) 4 > (1110) 3 > (1110) -2.5616455078125 > (1110) -0.954624772071838 > (1110) 5 > (1110) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -2.5900 -1.7600 0.0000 C 0 0 0 0 0 0 -1.7200 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7200 -0.2500 0.0000 C 0 0 0 0 0 0 -2.5900 0.2600 0.0000 C 0 0 0 0 0 0 -2.5900 1.2600 0.0000 N 0 0 0 0 0 0 -1.7300 1.7600 0.0000 O 0 0 0 0 0 0 -3.4600 1.7500 0.0000 O 0 0 0 0 0 0 -0.8600 0.2500 0.0000 C 0 0 0 0 0 0 0.0100 -0.2500 0.0000 S 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7400 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M CHG 2 7 1 8 -1 M END > (1111) ST026307 > (1111) C13H10ClNO2S > (1111) 279.746643066406 > (1111) > (1111) 14 > (1111) G > (1111) 10 > (1111) MyriaScreenII > (1111) http://myriascreen.com/ > (1111) c1c(c(ccc1)CSc1ccc(cc1)Cl)[N+]([O-])=O > (1111) 4-chloro-1-[(2-nitrophenyl)methylthio]benzene > (1111) 3 > (1111) 4 > (1111) 2 > (1111) -4.79999923706055 > (1111) 5.51551342010498 > (1111) 2 > (1111) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.8600 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7400 0.0000 C 0 0 0 0 0 0 -0.0100 2.7400 0.0000 N 0 0 0 0 0 0 0.8500 3.2500 0.0000 O 0 0 0 0 0 0 -0.8800 3.2500 0.0000 O 0 0 0 0 0 0 1.7400 -0.2500 0.0000 Cl 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.5900 -1.7400 0.0000 C 0 0 0 0 0 0 -2.5900 -2.7500 0.0000 C 0 0 0 0 0 0 -1.7200 -3.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -2.7400 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.8600 -2.7500 0.0000 C 0 0 0 0 0 0 1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 2.5900 -2.7500 0.0000 C 0 0 0 0 0 0 2.5900 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 10 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 11 12 1 0 11 18 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M CHG 2 7 1 8 -1 M END > (1112) ST026322 > (1112) C19H14ClNO2 > (1112) 323.778411865234 > (1112) > (1112) 14 > (1112) H > (1112) 10 > (1112) MyriaScreenII > (1112) http://myriascreen.com/ > (1112) c1c(cc(c(C(c2ccccc2)c2ccccc2)c1)Cl)[N+]([O-])=O > (1112) 1-(diphenylmethyl)-2-chloro-4-nitrobenzene > (1112) 3 > (1112) 3 > (1112) 1 > (1112) -5.48986101150513 > (1112) 6.77461338043213 > (1112) 2 > (1112) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 1.2300 0.9400 0.0000 C 0 0 0 0 0 0 0.2300 0.9000 0.0000 C 0 0 0 0 0 0 -0.2400 0.0100 0.0000 C 0 0 0 0 0 0 0.3000 -0.8300 0.0000 C 0 0 0 0 0 0 1.3000 -0.7800 0.0000 C 0 0 0 0 0 0 1.7600 0.1000 0.0000 C 0 0 0 0 0 0 2.7500 0.1500 0.0000 N 0 0 0 0 0 0 3.3000 -0.6900 0.0000 O 0 0 0 0 0 0 3.2200 1.0400 0.0000 O 0 0 0 0 0 0 1.8500 -1.6300 0.0000 O 0 0 0 0 0 0 2.8400 -1.5800 0.0000 C 0 0 0 0 0 0 -0.1700 -1.7200 0.0000 Cl 0 0 0 0 0 0 -1.2400 -0.0300 0.0000 C 0 0 0 0 0 0 -1.7000 -0.9100 0.0000 C 0 0 0 0 0 0 -2.6900 -0.9500 0.0000 O 0 0 0 0 0 0 -1.1600 -1.7500 0.0000 O 0 0 0 0 0 0 -1.7700 0.8200 0.0000 C 0 0 0 0 0 0 -2.7600 0.7800 0.0000 C 0 0 0 0 0 0 -3.3000 1.6200 0.0000 C 0 0 0 0 0 0 -0.3200 1.7500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 20 1 0 3 4 2 0 3 13 1 0 4 5 1 0 4 12 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 1 0 13 14 1 0 13 17 1 0 14 15 1 0 14 16 2 0 17 18 1 0 18 19 1 0 M CHG 2 7 1 8 -1 M END > (1113) ST026325 > (1113) C12H13Cl2NO5 > (1113) 322.144348144531 > (1113) > (1113) 14 > (1113) A > (1113) 11 > (1113) MyriaScreenII > (1113) http://myriascreen.com/ > (1113) c1c(c(c(c(C(CCC)C(O)=O)c1Cl)Cl)OC)[N+]([O-])=O > (1113) 2-(2,6-dichloro-3-methoxy-4-nitrophenyl)pentanoic acid > (1113) 6 > (1113) 4 > (1113) 6 > (1113) -4.21780252456665 > (1113) 3.90143084526062 > (1113) 5 > (1113) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.8800 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.7500 0.0000 N 0 0 0 0 0 0 -0.8600 0.2400 0.0000 C 0 0 0 0 0 0 -0.8600 -0.7700 0.0000 C 0 0 0 0 0 0 -1.7200 -1.2600 0.0000 C 0 0 0 0 0 0 -2.5800 -0.7700 0.0000 O 0 0 0 0 0 0 -1.7200 -2.2700 0.0000 O 0 0 0 0 0 0 -1.7200 0.7500 0.0000 C 0 0 0 0 0 0 -1.7200 1.7400 0.0000 C 0 0 0 0 0 0 -2.5800 2.2500 0.0000 C 0 0 0 0 0 0 -3.4400 1.7400 0.0000 C 0 0 0 0 0 0 -3.4400 0.7500 0.0000 C 0 0 0 0 0 0 -2.5800 0.2400 0.0000 C 0 0 0 0 0 0 -4.3200 2.2700 0.0000 Cl 0 0 0 0 0 0 1.7400 0.7500 0.0000 C 0 0 0 0 0 0 1.7400 1.7400 0.0000 C 0 0 0 0 0 0 2.6000 2.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7400 0.0000 C 0 0 0 0 0 0 3.4600 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 0.2400 0.0000 C 0 0 0 0 0 0 4.3200 2.2300 0.0000 F 0 0 0 0 0 0 0.8800 -0.7700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 22 2 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (1114) ST026339 > (1114) C16H13ClFNO3 > (1114) 321.735260009766 > (1114) > (1114) 14 > (1114) B > (1114) 11 > (1114) MyriaScreenII > (1114) http://myriascreen.com/ > (1114) C(NC(CC(=O)O)c1ccc(cc1)Cl)(c1ccc(cc1)F)=O > (1114) 3-(4-chlorophenyl)-3-[(4-fluorophenyl)carbonylamino]propanoic acid > (1114) 4 > (1114) 4 > (1114) 4 > (1114) -4.27157974243164 > (1114) 3.81231737136841 > (1114) 3 > (1114) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 2.1400 -0.6900 0.0000 C 0 0 0 0 0 0 2.4100 0.2600 0.0000 C 0 0 0 0 0 0 1.7000 0.9800 0.0000 C 0 0 0 0 0 0 0.7400 0.7300 0.0000 O 0 0 0 0 0 0 1.9900 1.9500 0.0000 O 0 0 0 0 0 0 3.3800 0.5100 0.0000 C 0 0 0 0 0 0 4.0900 -0.1800 0.0000 C 0 0 0 0 0 0 3.8200 -1.1400 0.0000 C 0 0 0 0 0 0 2.8600 -1.4100 0.0000 C 0 0 0 0 0 0 1.1700 -0.9800 0.0000 C 0 0 0 0 0 0 0.4800 -0.2800 0.0000 N 0 0 0 0 0 0 -0.4800 -0.5300 0.0000 C 0 0 0 0 0 0 -1.1900 0.1600 0.0000 C 0 0 0 0 0 0 -2.1500 -0.1200 0.0000 C 0 0 0 0 0 0 -2.3900 -1.0600 0.0000 C 0 0 0 0 0 0 -3.3700 -1.3700 0.0000 C 0 0 0 0 0 0 -4.0900 -0.6600 0.0000 C 0 0 0 0 0 0 -3.8500 0.2900 0.0000 C 0 0 0 0 0 0 -2.8900 0.5800 0.0000 C 0 0 0 0 0 0 0.9300 -1.9500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 9 1 0 1 10 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 5 2 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 10 20 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (1115) ST026364 > (1115) C16H19NO3 > (1115) 273.331787109375 > (1115) > (1115) 14 > (1115) C > (1115) 11 > (1115) MyriaScreenII > (1115) http://myriascreen.com/ > (1115) c1(c(C(=O)O)cccc1)C(=O)NCCC1=CCCCC1 > (1115) 2-[N-(2-cyclohex-1-enylethyl)carbamoyl]benzoic acid > (1115) 4 > (1115) 4 > (1115) 6 > (1115) -4.37955951690674 > (1115) 4.45979833602905 > (1115) 3 > (1115) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 3.0900 -0.7800 0.0000 S 0 0 0 0 0 0 4.0700 -1.0400 0.0000 N 0 0 0 0 0 0 4.7800 -0.3600 0.0000 C 0 0 0 0 0 0 4.5200 0.6200 0.0000 C 0 0 0 0 0 0 5.2100 1.3300 0.0000 C 0 0 0 0 0 0 6.2100 1.0500 0.0000 C 0 0 0 0 0 0 6.9500 1.7400 0.0000 F 0 0 0 0 0 0 6.4500 0.0900 0.0000 C 0 0 0 0 0 0 5.7400 -0.6300 0.0000 C 0 0 0 0 0 0 2.1300 -0.5300 0.0000 C 0 0 0 0 0 0 1.4300 -1.2300 0.0000 C 0 0 0 0 0 0 0.4500 -1.0000 0.0000 C 0 0 0 0 0 0 0.2000 0.0000 0.0000 C 0 0 0 0 0 0 -0.7500 0.2700 0.0000 N 0 0 0 0 0 0 -1.4700 -0.4000 0.0000 C 0 0 0 0 0 0 -2.4000 -0.1400 0.0000 C 0 0 0 0 0 0 -3.1200 -0.8200 0.0000 O 0 0 0 0 0 0 -4.0900 -0.5300 0.0000 C 0 0 0 0 0 0 -4.3300 0.4400 0.0000 C 0 0 0 0 0 0 -5.2900 0.7200 0.0000 C 0 0 0 0 0 0 -6.0100 0.0500 0.0000 C 0 0 0 0 0 0 -5.7600 -0.9500 0.0000 C 0 0 0 0 0 0 -4.8000 -1.2200 0.0000 C 0 0 0 0 0 0 -6.9500 0.3700 0.0000 Cl 0 0 0 0 0 0 -3.6000 1.1300 0.0000 Cl 0 0 0 0 0 0 -2.6500 0.8200 0.0000 C 0 0 0 0 0 0 -1.2300 -1.3800 0.0000 O 0 0 0 0 0 0 0.8900 0.6900 0.0000 C 0 0 0 0 0 0 1.8900 0.4300 0.0000 C 0 0 0 0 0 0 3.3600 0.1800 0.0000 O 0 0 0 0 0 0 2.8400 -1.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 30 2 0 1 31 2 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 10 11 2 0 10 29 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 28 1 0 14 15 1 0 15 16 1 0 15 27 2 0 16 17 1 0 16 26 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 19 25 1 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 28 29 2 0 M END > (1116) ST026402 > (1116) C21H17Cl2FN2O4S > (1116) 483.346862792969 > (1116) > (1116) 14 > (1116) D > (1116) 11 > (1116) MyriaScreenII > (1116) http://myriascreen.com/ > (1116) S(Nc1ccc(cc1)F)(c1ccc(NC(C(Oc2c(cc(cc2)Cl)Cl)C)=O)cc1)(=O)=O > (1116) 2-(2,4-dichlorophenoxy)-N-(4-{[(4-fluorophenyl)amino]sulfonyl}phenyl)propanami de > (1116) 6 > (1116) 4 > (1116) 3 > (1116) -5.57232236862183 > (1116) 5.786940574646 > (1116) 4 > (1116) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -6.3500 1.1300 0.0000 C 0 0 0 0 0 0 -5.6300 0.4200 0.0000 C 0 0 0 0 0 0 -4.6800 0.6600 0.0000 O 0 0 0 0 0 0 -3.9900 -0.0300 0.0000 C 0 0 0 0 0 0 -3.0700 0.3100 0.0000 C 0 0 0 0 0 0 -2.3000 -0.3400 0.0000 C 0 0 0 0 0 0 -1.3500 -0.0300 0.0000 C 0 0 0 0 0 0 -1.1000 0.9500 0.0000 O 0 0 0 0 0 0 -0.6600 -0.7400 0.0000 N 0 0 0 0 0 0 0.3000 -0.4400 0.0000 C 0 0 0 0 0 0 0.5600 0.5300 0.0000 C 0 0 0 0 0 0 1.5000 0.8200 0.0000 C 0 0 0 0 0 0 2.2300 0.1300 0.0000 C 0 0 0 0 0 0 1.9800 -0.8500 0.0000 C 0 0 0 0 0 0 1.0300 -1.1100 0.0000 C 0 0 0 0 0 0 3.2000 0.4000 0.0000 S 0 0 0 0 0 0 3.4900 -0.5700 0.0000 O 0 0 0 0 0 0 2.9200 1.3900 0.0000 O 0 0 0 0 0 0 4.1800 0.6900 0.0000 N 0 0 0 0 0 0 4.8900 0.0100 0.0000 C 0 0 0 0 0 0 4.7500 -1.0000 0.0000 S 0 0 0 0 0 0 5.6600 -1.3900 0.0000 C 0 0 0 0 0 0 6.3500 -0.6800 0.0000 C 0 0 0 0 0 0 5.8700 0.1900 0.0000 N 0 0 0 0 0 0 -4.1900 -1.0300 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 25 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 1 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (1117) ST026450 > (1117) C15H15N3O5S2 > (1117) 381.433319091797 > (1117) > (1117) 14 > (1117) E > (1117) 11 > (1117) MyriaScreenII > (1117) http://myriascreen.com/ > (1117) CCOC(/C=C\C(Nc1ccc(S(Nc2nccs2)(=O)=O)cc1)=O)=O > (1117) ethyl (2E)-3-(N-{4-[(1,3-thiazol-2-ylamino)sulfonyl]phenyl}carbamoyl)prop-2-en oate > (1117) 8 > (1117) 4 > (1117) 4 > (1117) -3.83248496055603 > (1117) 1.24613893032074 > (1117) 5 > (1117) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 1.3000 0.7600 0.0000 C 0 0 0 0 0 0 1.3000 -0.2400 0.0000 N 0 0 0 0 0 0 0.4400 -0.7500 0.0000 C 0 0 0 0 0 0 0.4400 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4400 -2.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1600 -2.2600 0.0000 I 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4400 -0.2500 0.0000 C 0 0 0 0 0 0 2.1600 1.2600 0.0000 O 0 0 0 0 0 0 0.4400 1.2600 0.0000 O 0 0 0 0 0 0 -0.4400 0.7600 0.0000 C 0 0 0 0 0 0 -1.3000 1.2600 0.0000 C 0 0 0 0 0 0 -1.3000 2.2600 0.0000 C 0 0 0 0 0 0 -2.1600 0.7600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 1 0 3 9 2 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 M END > (1118) ST026588 > (1118) C11H14INO2 > (1118) 319.142181396484 > (1118) > (1118) 14 > (1118) F > (1118) 11 > (1118) MyriaScreenII > (1118) http://myriascreen.com/ > (1118) C(Nc1ccc(cc1)I)(=O)OCC(C)C > (1118) N-(4-iodophenyl)(2-methylpropoxy)carboxamide > (1118) 3 > (1118) 4 > (1118) 3 > (1118) -4.37703800201416 > (1118) 4.44228267669678 > (1118) 2 > (1118) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -0.1200 -0.0300 0.0000 N 0 0 0 0 0 0 -0.8600 -0.7100 0.0000 C 0 0 0 0 0 0 -0.4600 -1.6100 0.0000 C 0 0 0 0 0 0 0.5300 -1.5100 0.0000 S 0 0 0 0 0 0 0.7400 -0.5300 0.0000 C 0 0 0 0 0 0 1.7100 -0.2700 0.0000 C 0 0 0 0 0 0 1.9700 0.6900 0.0000 C 0 0 0 0 0 0 2.9400 0.9600 0.0000 C 0 0 0 0 0 0 3.6400 0.2500 0.0000 C 0 0 0 0 0 0 4.6000 0.5100 0.0000 N 0 0 0 0 0 0 4.8600 1.4800 0.0000 C 0 0 0 0 0 0 5.3100 -0.1900 0.0000 C 0 0 0 0 0 0 3.3800 -0.7200 0.0000 C 0 0 0 0 0 0 2.4200 -0.9800 0.0000 C 0 0 0 0 0 0 -0.9700 -2.4700 0.0000 C 0 0 0 0 0 0 -1.8500 -0.5300 0.0000 O 0 0 0 0 0 0 -0.1200 0.9700 0.0000 N 0 0 0 0 0 0 -0.9800 1.4600 0.0000 C 0 0 0 0 0 0 -0.9800 2.4700 0.0000 O 0 0 0 0 0 0 -1.8400 0.9700 0.0000 C 0 0 0 0 0 0 -1.8400 -0.0300 0.0000 O 0 0 0 0 0 0 -2.7100 -0.5500 0.0000 C 0 0 0 0 0 0 -2.7100 -1.5500 0.0000 C 0 0 0 0 0 0 -3.5800 -2.0400 0.0000 C 0 0 0 0 0 0 -4.4400 -1.5500 0.0000 C 0 0 0 0 0 0 -4.4400 -0.5500 0.0000 C 0 0 0 0 0 0 -3.5800 -0.0500 0.0000 C 0 0 0 0 0 0 -3.5800 0.9500 0.0000 Cl 0 0 0 0 0 0 -5.3100 -2.0600 0.0000 Cl 0 0 0 0 0 0 -1.8400 -2.0600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 14 2 0 7 8 2 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 10 12 1 0 13 14 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 27 2 0 23 24 2 0 23 30 1 0 24 25 1 0 25 26 2 0 25 29 1 0 26 27 1 0 27 28 1 0 M END > (1119) ST026747 > (1119) C20H20Cl3N3O3S > (1119) 488.821319580078 > (1119) > (1119) 14 > (1119) G > (1119) 11 > (1119) MyriaScreenII > (1119) http://myriascreen.com/ > (1119) N1(C(C(C)SC1c1ccc(cc1)N(C)C)=O)NC(=O)COc1c(cc(cc1Cl)Cl)Cl > (1119) N-{2-[4-(dimethylamino)phenyl]-5-methyl-4-oxo(1,3-thiazolidin-3-yl)}-2-(2,4,6- trichlorophenoxy)acetamide > (1119) 6 > (1119) 4 > (1119) 3 > (1119) -5.50388383865356 > (1119) 5.12639331817627 > (1119) 3 > (1119) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.4400 -0.5100 0.0000 C 0 0 0 0 0 0 -0.4200 -1.0100 0.0000 C 0 0 0 0 0 0 -0.4200 -2.0100 0.0000 C 0 0 0 0 0 0 0.4400 -2.5100 0.0000 N 0 0 0 0 0 0 1.3000 -2.0100 0.0000 C 0 0 0 0 0 0 1.3000 -1.0100 0.0000 N 0 0 0 0 0 0 -1.2900 -2.5100 0.0000 C 0 0 0 0 0 0 -2.1500 -2.0100 0.0000 C 0 0 0 0 0 0 -2.1500 -1.0100 0.0000 C 0 0 0 0 0 0 -1.2900 -0.5100 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5100 0.0000 C 0 0 0 0 0 0 0.4400 0.4900 0.0000 N 0 0 0 0 0 0 1.3000 0.9900 0.0000 C 0 0 0 0 0 0 1.3000 1.9900 0.0000 C 0 0 0 0 0 0 0.4200 2.5100 0.0000 O 0 0 0 0 0 0 -0.4500 2.0200 0.0000 C 0 0 0 0 0 0 2.1600 2.4900 0.0000 C 0 0 0 0 0 0 3.0300 1.9900 0.0000 C 0 0 0 0 0 0 3.0300 0.9900 0.0000 C 0 0 0 0 0 0 2.1600 0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 12 1 0 2 3 1 0 2 10 2 0 3 4 1 0 3 7 2 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 12 13 1 0 13 14 2 0 13 20 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (1120) ST026776 > (1120) C16H15N3O > (1120) 265.314727783203 > (1120) > (1120) 14 > (1120) H > (1120) 11 > (1120) MyriaScreenII > (1120) http://myriascreen.com/ > (1120) c1(c2c(ccc(c2)C)ncn1)Nc1c(OC)cccc1 > (1120) (2-methoxyphenyl)(6-methylquinazolin-4-yl)amine > (1120) 4 > (1120) 4 > (1120) 1 > (1120) -4.06065034866333 > (1120) 2.69963502883911 > (1120) 1 > (1120) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.9300 -1.1700 0.0000 C 0 0 0 0 0 0 -0.9300 -0.1900 0.0000 C 0 0 0 0 0 0 -1.7900 0.3100 0.0000 C 0 0 0 0 0 0 -2.6900 -0.1900 0.0000 N 0 0 0 0 0 0 -2.6900 -1.1700 0.0000 C 0 0 0 0 0 0 -1.7900 -1.6400 0.0000 N 0 0 0 0 0 0 -1.7900 -2.6100 0.0000 C 0 0 0 0 0 0 -3.5800 -1.6400 0.0000 O 0 0 0 0 0 0 -3.5600 0.3200 0.0000 C 0 0 0 0 0 0 -1.7900 1.2800 0.0000 O 0 0 0 0 0 0 0.1000 0.1900 0.0000 N 0 0 0 0 0 0 0.6100 -0.6700 0.0000 C 0 0 0 0 0 0 0.0300 -1.4600 0.0000 N 0 0 0 0 0 0 0.4300 1.1400 0.0000 C 0 0 0 0 0 0 1.4100 1.3200 0.0000 N 0 0 0 0 0 0 1.9800 0.4600 0.0000 C 0 0 0 0 0 0 2.8400 0.3100 0.0000 C 0 0 0 0 0 0 3.5800 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.0600 0.0000 C 0 0 0 0 0 0 2.5300 2.6100 0.0000 C 0 0 0 0 0 0 1.5900 2.2100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 2 0 6 7 1 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 15 16 1 0 15 21 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (1121) L343250 > (1121) C14H21N5O2 > (1121) 291.353240966797 > (1121) > (1121) 15 > (1121) A > (1121) 2 > (1121) MyriaScreenII > (1121) http://myriascreen.com/ > (1121) c12c(c(=O)n(c(n1C)=O)C)n(CN1CCCCCC1)cn2 > (1121) 7-(azaperhydroepinylmethyl)-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione > (1121) 7 > (1121) 4 > (1121) 1 > (1121) -3.85328674316406 > (1121) 1.53533899784088 > (1121) 2 > (1121) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.9400 -0.6100 0.0000 C 0 0 0 0 0 0 -0.9400 0.3600 0.0000 C 0 0 0 0 0 0 -1.8100 0.8500 0.0000 C 0 0 0 0 0 0 -2.7100 0.3600 0.0000 N 0 0 0 0 0 0 -2.7100 -0.6100 0.0000 C 0 0 0 0 0 0 -1.8100 -1.0800 0.0000 N 0 0 0 0 0 0 -1.8100 -2.0600 0.0000 C 0 0 0 0 0 0 -3.6000 -1.0800 0.0000 O 0 0 0 0 0 0 -3.5700 0.8700 0.0000 C 0 0 0 0 0 0 -1.8100 1.8200 0.0000 O 0 0 0 0 0 0 0.0800 0.7300 0.0000 N 0 0 0 0 0 0 0.5900 -0.1100 0.0000 C 0 0 0 0 0 0 0.0000 -0.9100 0.0000 N 0 0 0 0 0 0 1.6000 -0.1100 0.0000 C 0 0 0 0 0 0 2.1000 -0.9900 0.0000 N 0 0 0 0 0 0 3.1000 -0.9900 0.0000 C 0 0 0 0 0 0 3.6000 -1.8700 0.0000 C 0 0 0 0 0 0 3.0900 -2.7300 0.0000 O 0 0 0 0 0 0 2.0900 -2.7300 0.0000 C 0 0 0 0 0 0 1.5900 -1.8500 0.0000 C 0 0 0 0 0 0 0.9400 1.2400 0.0000 C 0 0 0 0 0 0 0.9400 2.2300 0.0000 C 0 0 0 0 0 0 1.7900 2.7300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 2 0 6 7 1 0 11 12 1 0 11 21 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 22 23 1 0 M END > (1122) L343285 > (1122) C15H23N5O3 > (1122) 321.379516601563 > (1122) > (1122) 15 > (1122) B > (1122) 2 > (1122) MyriaScreenII > (1122) http://myriascreen.com/ > (1122) c12c(c(=O)n(c(n1C)=O)C)n(CCC)c(n2)CN1CCOCC1 > (1122) 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-propyl-1,3,7-trihydropurine-2,6-dione > (1122) 8 > (1122) 4 > (1122) 3 > (1122) -3.671062707901 > (1122) 0.473939031362534 > (1122) 3 > (1122) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.9400 -0.4900 0.0000 C 0 0 0 0 0 0 -0.9400 0.4800 0.0000 C 0 0 0 0 0 0 -1.8100 0.9800 0.0000 C 0 0 0 0 0 0 -2.7100 0.4800 0.0000 N 0 0 0 0 0 0 -2.7100 -0.4900 0.0000 C 0 0 0 0 0 0 -1.8100 -0.9600 0.0000 N 0 0 0 0 0 0 -1.8100 -1.9400 0.0000 C 0 0 0 0 0 0 -3.6000 -0.9600 0.0000 O 0 0 0 0 0 0 -3.5700 0.9900 0.0000 C 0 0 0 0 0 0 -1.8100 1.9400 0.0000 O 0 0 0 0 0 0 0.0800 0.8500 0.0000 N 0 0 0 0 0 0 0.5900 0.0100 0.0000 C 0 0 0 0 0 0 0.0000 -0.7900 0.0000 N 0 0 0 0 0 0 1.6000 0.0100 0.0000 C 0 0 0 0 0 0 2.1000 -0.8700 0.0000 N 0 0 0 0 0 0 1.5900 -1.7300 0.0000 C 0 0 0 0 0 0 2.0900 -2.6100 0.0000 C 0 0 0 0 0 0 3.0900 -2.6100 0.0000 O 0 0 0 0 0 0 3.6000 -1.7500 0.0000 C 0 0 0 0 0 0 3.1000 -0.8700 0.0000 C 0 0 0 0 0 0 0.5700 1.7200 0.0000 C 0 0 0 0 0 0 1.5600 1.7300 0.0000 C 0 0 0 0 0 0 2.0600 2.6000 0.0000 C 0 0 0 0 0 0 3.0400 2.6100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 2 0 6 7 1 0 11 12 1 0 11 21 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (1123) L343293 > (1123) C15H23N5O4 > (1123) 337.37890625 > (1123) > (1123) 15 > (1123) C > (1123) 2 > (1123) MyriaScreenII > (1123) http://myriascreen.com/ > (1123) c12c(c(=O)n(c(n1C)=O)C)n(CCCO)c(n2)CN1CCOCC1 > (1123) 7-(3-hydroxypropyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-1,3,7-trihydropurine -2,6-dione > (1123) 9 > (1123) 4 > (1123) 5 > (1123) -3.22535252571106 > (1123) -0.938572406768799 > (1123) 4 > (1123) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.9400 -0.4800 0.0000 C 0 0 0 0 0 0 -0.9400 0.4900 0.0000 C 0 0 0 0 0 0 -1.8100 0.9900 0.0000 C 0 0 0 0 0 0 -2.7100 0.4900 0.0000 N 0 0 0 0 0 0 -2.7100 -0.4800 0.0000 C 0 0 0 0 0 0 -1.8100 -0.9500 0.0000 N 0 0 0 0 0 0 -1.8100 -1.9200 0.0000 C 0 0 0 0 0 0 -3.6000 -0.9500 0.0000 O 0 0 0 0 0 0 -3.5700 1.0100 0.0000 C 0 0 0 0 0 0 -1.8100 1.9600 0.0000 O 0 0 0 0 0 0 0.0800 0.8700 0.0000 N 0 0 0 0 0 0 0.5900 0.0200 0.0000 C 0 0 0 0 0 0 0.0000 -0.7700 0.0000 N 0 0 0 0 0 0 1.6000 0.0200 0.0000 C 0 0 0 0 0 0 2.1000 -0.8500 0.0000 N 0 0 0 0 0 0 3.1000 -0.8500 0.0000 C 0 0 0 0 0 0 3.6000 -1.7300 0.0000 C 0 0 0 0 0 0 3.0900 -2.5900 0.0000 O 0 0 0 0 0 0 2.0900 -2.5900 0.0000 C 0 0 0 0 0 0 1.5900 -1.7200 0.0000 C 0 0 0 0 0 0 0.5800 1.7300 0.0000 C 0 0 0 0 0 0 1.5700 1.7300 0.0000 C 0 0 0 0 0 0 2.0600 2.5900 0.0000 C 0 0 0 0 0 0 3.0600 2.5900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 2 0 6 7 1 0 11 12 1 0 11 21 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (1124) L343307 > (1124) C16H25N5O3 > (1124) 335.406402587891 > (1124) > (1124) 15 > (1124) D > (1124) 2 > (1124) MyriaScreenII > (1124) http://myriascreen.com/ > (1124) c12c(c(=O)n(c(n1C)=O)C)n(CCCC)c(n2)CN1CCOCC1 > (1124) 7-butyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-1,3,7-trihydropurine-2,6-dione > (1124) 8 > (1124) 4 > (1124) 4 > (1124) -3.90207839012146 > (1124) 0.971031188964844 > (1124) 3 > (1124) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.9400 -0.7500 0.0000 C 0 0 0 0 0 0 -0.9400 0.2200 0.0000 C 0 0 0 0 0 0 -1.8100 0.7200 0.0000 C 0 0 0 0 0 0 -2.7100 0.2200 0.0000 N 0 0 0 0 0 0 -2.7100 -0.7500 0.0000 C 0 0 0 0 0 0 -1.8100 -1.2200 0.0000 N 0 0 0 0 0 0 -1.8100 -2.2000 0.0000 C 0 0 0 0 0 0 -3.6000 -1.2200 0.0000 O 0 0 0 0 0 0 -3.5700 0.7300 0.0000 C 0 0 0 0 0 0 -1.8100 1.6900 0.0000 O 0 0 0 0 0 0 0.0800 0.6000 0.0000 N 0 0 0 0 0 0 0.5900 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.0500 0.0000 N 0 0 0 0 0 0 1.6000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1000 -1.1300 0.0000 N 0 0 0 0 0 0 1.5900 -1.9900 0.0000 C 0 0 0 0 0 0 2.0900 -2.8600 0.0000 C 0 0 0 0 0 0 3.0900 -2.8700 0.0000 C 0 0 0 0 0 0 3.6000 -2.0000 0.0000 C 0 0 0 0 0 0 3.1000 -1.1300 0.0000 C 0 0 0 0 0 0 0.4100 1.5400 0.0000 C 0 0 0 0 0 0 1.3800 1.7300 0.0000 C 0 0 0 0 0 0 1.7100 2.6800 0.0000 C 0 0 0 0 0 0 2.6800 2.8700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 2 0 6 7 1 0 11 12 1 0 11 21 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (1125) L343331 > (1125) C16H25N5O3 > (1125) 335.406402587891 > (1125) > (1125) 15 > (1125) E > (1125) 2 > (1125) MyriaScreenII > (1125) http://myriascreen.com/ > (1125) c12c(c(=O)n(c(n1C)=O)C)n(CCCO)c(n2)CN1CCCCC1 > (1125) 7-(3-hydroxypropyl)-1,3-dimethyl-8-(piperidylmethyl)-1,3,7-trihydropurine-2,6- dione > (1125) 8 > (1125) 4 > (1125) 5 > (1125) -3.76642322540283 > (1125) 0.770208716392517 > (1125) 3 > (1125) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.9400 -0.0400 0.0000 C 0 0 0 0 0 0 -0.9400 0.9300 0.0000 C 0 0 0 0 0 0 -1.8200 1.4300 0.0000 C 0 0 0 0 0 0 -2.7100 0.9300 0.0000 N 0 0 0 0 0 0 -2.7100 -0.0400 0.0000 C 0 0 0 0 0 0 -1.8200 -0.5100 0.0000 N 0 0 0 0 0 0 -1.8200 -1.4900 0.0000 C 0 0 0 0 0 0 -3.6000 -0.5100 0.0000 O 0 0 0 0 0 0 -3.5800 1.4400 0.0000 C 0 0 0 0 0 0 -1.8200 2.4000 0.0000 O 0 0 0 0 0 0 0.0800 1.3100 0.0000 N 0 0 0 0 0 0 0.5800 0.4600 0.0000 C 0 0 0 0 0 0 0.0100 -0.3400 0.0000 N 0 0 0 0 0 0 1.6000 0.4600 0.0000 C 0 0 0 0 0 0 2.1000 -0.4200 0.0000 N 0 0 0 0 0 0 3.1000 -0.4200 0.0000 C 0 0 0 0 0 0 3.6000 -1.3000 0.0000 C 0 0 0 0 0 0 3.0800 -2.1600 0.0000 N 0 0 0 0 0 0 2.0800 -2.1500 0.0000 C 0 0 0 0 0 0 1.5800 -1.2800 0.0000 C 0 0 0 0 0 0 3.5800 -3.0300 0.0000 C 0 0 0 0 0 0 0.5700 2.1700 0.0000 C 0 0 0 0 0 0 1.5700 2.1700 0.0000 C 0 0 0 0 0 0 2.0600 3.0300 0.0000 C 0 0 0 0 0 0 3.0500 3.0300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 2 0 6 7 1 0 11 12 1 0 11 22 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (1126) L343390 > (1126) C16H26N6O3 > (1126) 350.421081542969 > (1126) > (1126) 15 > (1126) F > (1126) 2 > (1126) MyriaScreenII > (1126) http://myriascreen.com/ > (1126) c12c(c(=O)n(c(n1C)=O)C)n(CCCO)c(n2)CN1CCN(CC1)C > (1126) 7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperazinyl)methyl]-1,3,7-trihydr opurine-2,6-dione > (1126) 9 > (1126) 4 > (1126) 5 > (1126) -3.36313915252686 > (1126) -0.857179641723633 > (1126) 3 > (1126) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.3200 -1.0900 0.0000 C 0 0 0 0 0 0 -1.3200 -0.1200 0.0000 C 0 0 0 0 0 0 -2.1800 0.3800 0.0000 C 0 0 0 0 0 0 -3.0700 -0.1200 0.0000 N 0 0 0 0 0 0 -3.0700 -1.0900 0.0000 C 0 0 0 0 0 0 -2.1800 -1.5600 0.0000 N 0 0 0 0 0 0 -2.1800 -2.5400 0.0000 C 0 0 0 0 0 0 -3.9600 -1.5600 0.0000 O 0 0 0 0 0 0 -3.9400 0.4000 0.0000 C 0 0 0 0 0 0 -2.1800 1.3500 0.0000 O 0 0 0 0 0 0 -0.2800 0.2600 0.0000 N 0 0 0 0 0 0 0.2300 -0.5900 0.0000 C 0 0 0 0 0 0 -0.3500 -1.3800 0.0000 N 0 0 0 0 0 0 0.0400 1.2100 0.0000 C 0 0 0 0 0 0 1.0200 1.4000 0.0000 N 0 0 0 0 0 0 1.6700 0.6500 0.0000 C 0 0 0 0 0 0 2.6500 0.8300 0.0000 C 0 0 0 0 0 0 2.9800 1.7800 0.0000 C 0 0 0 0 0 0 2.3300 2.5400 0.0000 C 0 0 0 0 0 0 1.3400 2.3400 0.0000 C 0 0 0 0 0 0 3.9600 1.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 2 0 6 7 1 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 M END > (1127) L343633 > (1127) C14H21N5O2 > (1127) 291.353240966797 > (1127) > (1127) 15 > (1127) G > (1127) 2 > (1127) MyriaScreenII > (1127) http://myriascreen.com/ > (1127) c12c(c(=O)n(c(n1C)=O)C)n(CN1CCC(CC1)C)cn2 > (1127) 1,3-dimethyl-7-[(4-methylpiperidyl)methyl]-1,3,7-trihydropurine-2,6-dione > (1127) 7 > (1127) 4 > (1127) 1 > (1127) -3.85235476493835 > (1127) 1.53440713882446 > (1127) 2 > (1127) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.9400 -0.9100 0.0000 C 0 0 0 0 0 0 -0.9400 0.0700 0.0000 C 0 0 0 0 0 0 -1.8100 0.5500 0.0000 C 0 0 0 0 0 0 -2.7000 0.0700 0.0000 N 0 0 0 0 0 0 -2.7000 -0.9100 0.0000 C 0 0 0 0 0 0 -1.8100 -1.3800 0.0000 N 0 0 0 0 0 0 -1.8100 -2.3500 0.0000 C 0 0 0 0 0 0 -3.6000 -1.3800 0.0000 O 0 0 0 0 0 0 -3.5700 0.5700 0.0000 C 0 0 0 0 0 0 -1.8100 1.5300 0.0000 O 0 0 0 0 0 0 0.0800 0.4400 0.0000 N 0 0 0 0 0 0 0.5900 -0.4100 0.0000 C 0 0 0 0 0 0 0.0100 -1.2100 0.0000 N 0 0 0 0 0 0 1.6000 -0.4100 0.0000 C 0 0 0 0 0 0 2.1000 -1.2800 0.0000 N 0 0 0 0 0 0 3.1000 -1.2800 0.0000 C 0 0 0 0 0 0 3.6000 -2.1600 0.0000 C 0 0 0 0 0 0 3.0900 -3.0300 0.0000 O 0 0 0 0 0 0 2.0800 -3.0200 0.0000 C 0 0 0 0 0 0 1.5900 -2.1500 0.0000 C 0 0 0 0 0 0 0.5800 1.3100 0.0000 C 0 0 0 0 0 0 1.5700 1.3100 0.0000 C 0 0 0 0 0 0 2.0600 2.1700 0.0000 O 0 0 0 0 0 0 3.0600 2.1700 0.0000 C 0 0 0 0 0 0 3.5400 3.0300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 2 0 6 7 1 0 11 12 1 0 11 21 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (1128) L343668 > (1128) C16H25N5O4 > (1128) 351.405792236328 > (1128) > (1128) 15 > (1128) H > (1128) 2 > (1128) MyriaScreenII > (1128) http://myriascreen.com/ > (1128) c12c(c(=O)n(c(n1C)=O)C)n(CCOCC)c(n2)CN1CCOCC1 > (1128) 7-(2-ethoxyethyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-1,3,7-trihydropurine-2 ,6-dione > (1128) 9 > (1128) 4 > (1128) 5 > (1128) -3.54579472541809 > (1128) -0.400486916303635 > (1128) 4 > (1128) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.4600 -0.9200 0.0000 C 0 0 0 0 0 0 -1.4600 0.0600 0.0000 C 0 0 0 0 0 0 -0.4400 0.4300 0.0000 N 0 0 0 0 0 0 0.0700 -0.4200 0.0000 C 0 0 0 0 0 0 -0.5100 -1.2100 0.0000 N 0 0 0 0 0 0 1.0900 -0.4200 0.0000 N 0 0 0 0 0 0 1.5800 -1.3000 0.0000 C 0 0 0 0 0 0 2.5900 -1.3000 0.0000 C 0 0 0 0 0 0 3.1100 -0.4200 0.0000 C 0 0 0 0 0 0 2.6100 0.4600 0.0000 C 0 0 0 0 0 0 1.5800 0.4700 0.0000 C 0 0 0 0 0 0 4.1000 -0.4200 0.0000 C 0 0 0 0 0 0 0.4300 0.9200 0.0000 C 0 0 0 0 0 0 0.4300 1.8700 0.0000 C 0 0 0 0 0 0 1.3100 2.3600 0.0000 C 0 0 0 0 0 0 -0.4400 2.3500 0.0000 C 0 0 0 0 0 0 -2.3300 0.5500 0.0000 C 0 0 0 0 0 0 -3.2200 0.0600 0.0000 N 0 0 0 0 0 0 -3.2200 -0.9200 0.0000 C 0 0 0 0 0 0 -2.3300 -1.3900 0.0000 N 0 0 0 0 0 0 -2.3300 -2.3600 0.0000 C 0 0 0 0 0 0 -4.1000 -1.3900 0.0000 O 0 0 0 0 0 0 -2.3300 1.5200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 13 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 12 1 0 10 11 1 0 13 14 1 0 14 15 2 0 14 16 1 0 17 18 1 0 17 23 2 0 18 19 1 0 19 20 1 0 19 22 2 0 20 21 1 0 M END > (1129) L343722 > (1129) C16H23N5O2 > (1129) 317.39111328125 > (1129) > (1129) 15 > (1129) A > (1129) 3 > (1129) MyriaScreenII > (1129) http://myriascreen.com/ > (1129) c12c(n(CC(=C)C)c(n1)N1CCC(CC1)C)c(=O)[nH]c(n2C)=O > (1129) 3-methyl-8-(4-methylpiperidyl)-7-(2-methylprop-2-enyl)-1,3,7-trihydropurine-2, 6-dione > (1129) 7 > (1129) 4 > (1129) 2 > (1129) -4.21031284332275 > (1129) 2.48039102554321 > (1129) 2 > (1129) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.9600 -1.4400 0.0000 C 0 0 0 0 0 0 -0.9600 -0.4700 0.0000 C 0 0 0 0 0 0 0.0600 -0.0900 0.0000 N 0 0 0 0 0 0 0.5700 -0.9400 0.0000 C 0 0 0 0 0 0 -0.0200 -1.7300 0.0000 N 0 0 0 0 0 0 1.5800 -0.9400 0.0000 N 0 0 0 0 0 0 2.0800 -1.8200 0.0000 C 0 0 0 0 0 0 3.0900 -1.8200 0.0000 C 0 0 0 0 0 0 3.6000 -0.9500 0.0000 C 0 0 0 0 0 0 3.1000 -0.0700 0.0000 C 0 0 0 0 0 0 2.0800 -0.0600 0.0000 C 0 0 0 0 0 0 3.6000 -2.7000 0.0000 C 0 0 0 0 0 0 0.0600 0.8900 0.0000 C 0 0 0 0 0 0 0.9000 1.3900 0.0000 C 0 0 0 0 0 0 0.9000 2.3800 0.0000 C 0 0 0 0 0 0 1.7600 2.8800 0.0000 C 0 0 0 0 0 0 0.0500 2.8800 0.0000 C 0 0 0 0 0 0 -1.8300 0.0200 0.0000 C 0 0 0 0 0 0 -2.7200 -0.4700 0.0000 N 0 0 0 0 0 0 -2.7200 -1.4400 0.0000 C 0 0 0 0 0 0 -1.8300 -1.9100 0.0000 N 0 0 0 0 0 0 -1.8300 -2.8800 0.0000 C 0 0 0 0 0 0 -3.6000 -1.9100 0.0000 O 0 0 0 0 0 0 -1.8300 0.9900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 13 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 24 2 0 19 20 1 0 20 21 1 0 20 23 2 0 21 22 1 0 M END > (1130) L343757 > (1130) C17H27N5O2 > (1130) 333.433868408203 > (1130) > (1130) 15 > (1130) B > (1130) 3 > (1130) MyriaScreenII > (1130) http://myriascreen.com/ > (1130) c12c(n(CCC(C)C)c(n1)N1CC(C)CCC1)c(=O)[nH]c(n2C)=O > (1130) 3-methyl-7-(3-methylbutyl)-8-(3-methylpiperidyl)-1,3,7-trihydropurine-2,6-dion e > (1130) 7 > (1130) 4 > (1130) 3 > (1130) -4.50677537918091 > (1130) 3.15546631813049 > (1130) 2 > (1130) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.9400 0.5000 0.0000 C 0 0 0 0 0 0 -0.9400 -0.4800 0.0000 C 0 0 0 0 0 0 -1.8100 -0.9500 0.0000 N 0 0 0 0 0 0 -2.7000 -0.4800 0.0000 C 0 0 0 0 0 0 -2.7000 0.5000 0.0000 N 0 0 0 0 0 0 -1.8100 0.9800 0.0000 C 0 0 0 0 0 0 -1.8100 1.9600 0.0000 O 0 0 0 0 0 0 -3.5800 1.0000 0.0000 C 0 0 0 0 0 0 -3.6000 -0.9500 0.0000 O 0 0 0 0 0 0 -1.8100 -1.9200 0.0000 C 0 0 0 0 0 0 0.0300 -0.7600 0.0000 N 0 0 0 0 0 0 0.6000 0.0300 0.0000 C 0 0 0 0 0 0 0.0900 0.8800 0.0000 N 0 0 0 0 0 0 0.5900 1.7400 0.0000 C 0 0 0 0 0 0 1.5800 1.7400 0.0000 C 0 0 0 0 0 0 2.0700 0.8800 0.0000 O 0 0 0 0 0 0 2.0700 2.6000 0.0000 C 0 0 0 0 0 0 0.0900 2.6000 0.0000 C 0 0 0 0 0 0 1.6100 0.0300 0.0000 C 0 0 0 0 0 0 2.1100 -0.8400 0.0000 N 0 0 0 0 0 0 3.1100 -0.8500 0.0000 C 0 0 0 0 0 0 3.6000 -1.7300 0.0000 C 0 0 0 0 0 0 3.0800 -2.6000 0.0000 O 0 0 0 0 0 0 2.0800 -2.5700 0.0000 C 0 0 0 0 0 0 1.5900 -1.7100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 12 19 1 0 13 14 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 17 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (1131) L344176 > (1131) C16H23N5O4 > (1131) 349.389923095703 > (1131) > (1131) 15 > (1131) C > (1131) 3 > (1131) MyriaScreenII > (1131) http://myriascreen.com/ > (1131) c12c(n(C)c(n(c2=O)C)=O)nc(n1C(C(=O)C)C)CN1CCOCC1 > (1131) 1,3-dimethyl-7-(1-methyl-2-oxopropyl)-8-(morpholin-4-ylmethyl)-1,3,7-trihydrop urine-2,6-dione > (1131) 9 > (1131) 4 > (1131) 3 > (1131) -3.36678767204285 > (1131) -0.926429331302643 > (1131) 4 > (1131) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.7400 -0.3100 0.0000 C 0 0 0 0 0 0 -0.7400 0.6700 0.0000 C 0 0 0 0 0 0 0.2900 1.0500 0.0000 N 0 0 0 0 0 0 0.8100 0.2000 0.0000 C 0 0 0 0 0 0 0.2300 -0.5900 0.0000 N 0 0 0 0 0 0 1.6700 -0.3000 0.0000 N 0 0 0 0 0 0 2.5300 0.1900 0.0000 C 0 0 0 0 0 0 3.3900 -0.3100 0.0000 C 0 0 0 0 0 0 3.4000 -1.3000 0.0000 C 0 0 0 0 0 0 2.5300 -1.8000 0.0000 C 0 0 0 0 0 0 1.6700 -1.3000 0.0000 C 0 0 0 0 0 0 4.2600 0.2000 0.0000 C 0 0 0 0 0 0 0.7900 1.9200 0.0000 C 0 0 0 0 0 0 0.2800 2.7800 0.0000 C 0 0 0 0 0 0 -0.7200 2.7800 0.0000 C 0 0 0 0 0 0 0.7800 3.6400 0.0000 C 0 0 0 0 0 0 -1.6100 1.1500 0.0000 C 0 0 0 0 0 0 -2.5000 0.6700 0.0000 N 0 0 0 0 0 0 -2.5000 -0.3100 0.0000 C 0 0 0 0 0 0 -1.6100 -0.7800 0.0000 N 0 0 0 0 0 0 -1.6100 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4000 -0.7800 0.0000 O 0 0 0 0 0 0 -1.6100 2.1400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 13 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 13 14 1 0 14 15 2 0 14 16 1 0 17 18 1 0 17 23 2 0 18 19 1 0 19 20 1 0 19 22 2 0 20 21 1 0 M END > (1132) L344192 > (1132) C16H23N5O2 > (1132) 317.39111328125 > (1132) > (1132) 15 > (1132) D > (1132) 3 > (1132) MyriaScreenII > (1132) http://myriascreen.com/ > (1132) c12c(n(CC(=C)C)c(n1)N1CC(C)CCC1)c(=O)[nH]c(n2C)=O > (1132) 3-methyl-8-(3-methylpiperidyl)-7-(2-methylprop-2-enyl)-1,3,7-trihydropurine-2, 6-dione > (1132) 7 > (1132) 4 > (1132) 2 > (1132) -4.21029281616211 > (1132) 2.48037123680115 > (1132) 2 > (1132) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -2.0400 -0.8200 0.0000 C 0 0 0 0 0 0 -2.0400 0.1600 0.0000 C 0 0 0 0 0 0 -1.0100 0.5400 0.0000 N 0 0 0 0 0 0 -0.4900 -0.3100 0.0000 C 0 0 0 0 0 0 -1.0700 -1.1000 0.0000 N 0 0 0 0 0 0 0.3700 -0.8000 0.0000 N 0 0 0 0 0 0 1.2400 -0.3000 0.0000 C 0 0 0 0 0 0 2.1000 -0.7900 0.0000 C 0 0 0 0 0 0 2.1000 -1.7900 0.0000 C 0 0 0 0 0 0 2.9700 -2.2900 0.0000 O 0 0 0 0 0 0 3.8300 -1.7900 0.0000 C 0 0 0 0 0 0 4.7000 -2.2800 0.0000 C 0 0 0 0 0 0 -0.5100 1.4100 0.0000 C 0 0 0 0 0 0 -1.0100 2.2800 0.0000 C 0 0 0 0 0 0 -2.0100 2.2700 0.0000 C 0 0 0 0 0 0 -0.5100 3.1400 0.0000 C 0 0 0 0 0 0 -2.9100 0.6500 0.0000 C 0 0 0 0 0 0 -3.8000 0.1600 0.0000 N 0 0 0 0 0 0 -3.8000 -0.8200 0.0000 C 0 0 0 0 0 0 -2.9100 -1.2900 0.0000 N 0 0 0 0 0 0 -2.9100 -2.2600 0.0000 C 0 0 0 0 0 0 -4.7000 -1.2900 0.0000 O 0 0 0 0 0 0 -2.9100 1.6300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 13 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 2 0 14 16 1 0 17 18 1 0 17 23 2 0 18 19 1 0 19 20 1 0 19 22 2 0 20 21 1 0 M END > (1133) L344222 > (1133) C15H23N5O3 > (1133) 321.379516601563 > (1133) > (1133) 15 > (1133) E > (1133) 3 > (1133) MyriaScreenII > (1133) http://myriascreen.com/ > (1133) c12c(n(CC(=C)C)c(n1)NCCCOCC)c(=O)[nH]c(n2C)=O > (1133) 8-[(3-ethoxypropyl)amino]-3-methyl-7-(2-methylprop-2-enyl)-1,3,7-trihydropurin e-2,6-dione > (1133) 8 > (1133) 4 > (1133) 7 > (1133) -3.57796549797058 > (1133) 0.676337897777557 > (1133) 3 > (1133) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.2000 0.8200 0.0000 C 0 0 0 0 0 0 -2.2000 1.7300 0.0000 C 0 0 0 0 0 0 -0.5900 1.7500 0.0000 C 0 0 0 0 0 0 -0.5900 0.8200 0.0000 C 0 0 0 0 0 0 -1.3900 0.3500 0.0000 S 0 0 0 0 0 0 0.2300 0.3600 0.0000 C 0 0 0 0 0 0 0.2200 -0.5800 0.0000 O 0 0 0 0 0 0 1.0500 0.8100 0.0000 N 0 0 0 0 0 0 1.8900 0.3000 0.0000 C 0 0 0 0 0 0 2.7600 0.7900 0.0000 C 0 0 0 0 0 0 3.6000 0.2900 0.0000 C 0 0 0 0 0 0 4.4700 0.7700 0.0000 O 0 0 0 0 0 0 -3.8200 1.7600 0.0000 C 0 0 0 0 0 0 -3.8200 0.8300 0.0000 N 0 0 0 0 0 0 -3.0100 0.3600 0.0000 N 0 0 0 0 0 0 -3.0100 -0.5800 0.0000 C 0 0 0 0 0 0 -2.2000 -1.0400 0.0000 C 0 0 0 0 0 0 -2.2000 -1.9700 0.0000 C 0 0 0 0 0 0 -3.0100 -2.4500 0.0000 C 0 0 0 0 0 0 -3.8200 -1.9700 0.0000 C 0 0 0 0 0 0 -3.8200 -1.0500 0.0000 C 0 0 0 0 0 0 -4.4700 2.4500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 2 0 13 22 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (1134) L344974 > (1134) C16H17N3O2S > (1134) 315.39599609375 > (1134) > (1134) 15 > (1134) F > (1134) 3 > (1134) MyriaScreenII > (1134) http://myriascreen.com/ > (1134) c12c(cc(s2)C(=O)NCCCO)c(C)nn1c1ccccc1 > (1134) N-(3-hydroxypropyl)(3-methyl-1-phenylthiopheno[4,5-d]pyrazol-5-yl)carboxamide > (1134) 5 > (1134) 4 > (1134) 5 > (1134) -4.31072235107422 > (1134) 3.19459533691406 > (1134) 2 > (1134) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 0.3400 -0.5600 0.0000 C 0 0 0 0 0 0 -0.7000 -0.4200 0.0000 C 0 0 0 0 0 0 -1.0000 -1.3300 0.0000 S 0 0 0 0 0 0 -0.2700 -2.0100 0.0000 C 0 0 0 0 0 0 0.5700 -1.5200 0.0000 C 0 0 0 0 0 0 1.4300 -2.0100 0.0000 C 0 0 0 0 0 0 1.4300 -3.0400 0.0000 C 0 0 0 0 0 0 0.5700 -3.5300 0.0000 C 0 0 0 0 0 0 -0.2700 -3.0400 0.0000 C 0 0 0 0 0 0 -1.3000 0.4200 0.0000 N 0 0 0 0 0 0 -2.3300 0.3000 0.0000 C 0 0 0 0 0 0 -2.9700 1.1000 0.0000 C 0 0 0 0 0 0 -4.0000 0.9100 0.0000 C 0 0 0 0 0 0 -4.5900 1.7200 0.0000 C 0 0 0 0 0 0 -4.1900 2.6900 0.0000 C 0 0 0 0 0 0 -3.2400 2.8500 0.0000 C 0 0 0 0 0 0 -2.5800 2.0200 0.0000 C 0 0 0 0 0 0 -4.7400 3.5300 0.0000 F 0 0 0 0 0 0 -2.6300 -0.6100 0.0000 O 0 0 0 0 0 0 1.0600 0.2400 0.0000 C 0 0 0 0 0 0 2.0400 0.0500 0.0000 N 0 0 0 0 0 0 2.6400 0.8000 0.0000 C 0 0 0 0 0 0 3.5900 0.7600 0.0000 C 0 0 0 0 0 0 3.9500 1.6300 0.0000 S 0 0 0 0 0 0 4.7400 1.0000 0.0000 O 0 0 0 0 0 0 4.5500 2.4300 0.0000 O 0 0 0 0 0 0 3.1900 2.2400 0.0000 C 0 0 0 0 0 0 2.4300 1.7100 0.0000 C 0 0 0 0 0 0 0.7100 1.2700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 19 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 20 21 1 0 20 29 2 0 21 22 1 0 22 23 1 0 22 28 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 M END > (1135) L349100 > (1135) C20H21FN2O4S2 > (1135) 436.528228759766 > (1135) > (1135) 15 > (1135) G > (1135) 3 > (1135) MyriaScreenII > (1135) http://myriascreen.com/ > (1135) c1(c(sc2c1CCCC2)NC(c1ccc(cc1)F)=O)C(NC1CS(=O)(=O)CC1)=O > (1135) N-(1,1-dioxothiolan-3-yl){2-[(4-fluorophenyl)carbonylamino](4,5,6,7-tetrahydro benzo[b]thiophen-3-yl)}carboxamide > (1135) 6 > (1135) 4 > (1135) 2 > (1135) -4.44503211975098 > (1135) 2.30510759353638 > (1135) 4 > (1135) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 0.7800 -0.9900 0.0000 C 0 0 0 0 0 0 -0.2600 -0.8500 0.0000 C 0 0 0 0 0 0 -0.5600 -1.7600 0.0000 S 0 0 0 0 0 0 0.1700 -2.4500 0.0000 C 0 0 0 0 0 0 1.0000 -1.9500 0.0000 C 0 0 0 0 0 0 1.8600 -2.4500 0.0000 C 0 0 0 0 0 0 1.8600 -3.4700 0.0000 C 0 0 0 0 0 0 1.0000 -3.9600 0.0000 C 0 0 0 0 0 0 0.1700 -3.4700 0.0000 C 0 0 0 0 0 0 -0.8700 -0.0200 0.0000 N 0 0 0 0 0 0 -1.8900 -0.1300 0.0000 C 0 0 0 0 0 0 -2.5300 0.6600 0.0000 C 0 0 0 0 0 0 -3.5600 0.4700 0.0000 C 0 0 0 0 0 0 -4.1500 1.2800 0.0000 C 0 0 0 0 0 0 -3.7500 2.2600 0.0000 C 0 0 0 0 0 0 -4.3000 3.0900 0.0000 C 0 0 0 0 0 0 -4.8100 3.9600 0.0000 C 0 0 0 0 0 0 -5.1700 2.5600 0.0000 C 0 0 0 0 0 0 -3.4400 3.6200 0.0000 C 0 0 0 0 0 0 -2.8000 2.4100 0.0000 C 0 0 0 0 0 0 -2.1400 1.5900 0.0000 C 0 0 0 0 0 0 -2.1900 -1.0400 0.0000 O 0 0 0 0 0 0 1.5000 -0.2000 0.0000 C 0 0 0 0 0 0 2.4700 -0.3900 0.0000 N 0 0 0 0 0 0 3.0800 0.3600 0.0000 C 0 0 0 0 0 0 4.0200 0.3200 0.0000 C 0 0 0 0 0 0 4.3800 1.1900 0.0000 S 0 0 0 0 0 0 5.1700 0.5600 0.0000 O 0 0 0 0 0 0 4.9800 1.9900 0.0000 O 0 0 0 0 0 0 3.6200 1.8000 0.0000 C 0 0 0 0 0 0 2.8600 1.2700 0.0000 C 0 0 0 0 0 0 1.1400 0.8300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 22 2 0 12 13 2 0 12 21 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 20 1 0 16 17 1 0 16 18 1 0 16 19 1 0 20 21 2 0 23 24 1 0 23 32 2 0 24 25 1 0 25 26 1 0 25 31 1 0 26 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 30 31 1 0 M END > (1136) L349135 > (1136) C24H30N2O4S2 > (1136) 474.645294189453 > (1136) > (1136) 15 > (1136) H > (1136) 3 > (1136) MyriaScreenII > (1136) http://myriascreen.com/ > (1136) c1(c(sc2c1CCCC2)NC(c1ccc(C(C)(C)C)cc1)=O)C(NC1CS(=O)(=O)CC1)=O > (1136) (2-{[4-(tert-butyl)phenyl]carbonylamino}(4,5,6,7-tetrahydrobenzo[b]thiophen-3- yl))-N-(1,1-dioxothiolan-3-yl)carboxamide > (1136) 6 > (1136) 4 > (1136) 2 > (1136) -5.33966779708862 > (1136) 4.24197673797607 > (1136) 4 > (1136) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 1.7800 -1.3200 0.0000 C 0 0 0 0 0 0 0.9300 -1.8200 0.0000 C 0 0 0 0 0 0 1.1500 -2.7900 0.0000 S 0 0 0 0 0 0 2.1400 -2.8800 0.0000 C 0 0 0 0 0 0 2.5300 -1.9600 0.0000 C 0 0 0 0 0 0 3.5300 -1.8400 0.0000 C 0 0 0 0 0 0 4.1300 -2.6500 0.0000 C 0 0 0 0 0 0 3.7200 -3.5400 0.0000 C 0 0 0 0 0 0 2.7400 -3.6600 0.0000 C 0 0 0 0 0 0 0.0500 -1.3300 0.0000 N 0 0 0 0 0 0 -0.8000 -1.8500 0.0000 C 0 0 0 0 0 0 -1.7000 -1.3600 0.0000 C 0 0 0 0 0 0 -1.7200 -0.3600 0.0000 O 0 0 0 0 0 0 -2.6000 0.1600 0.0000 C 0 0 0 0 0 0 -3.4500 -0.3600 0.0000 C 0 0 0 0 0 0 -3.4500 -1.3600 0.0000 O 0 0 0 0 0 0 -2.6000 -1.8500 0.0000 C 0 0 0 0 0 0 -4.3200 0.1600 0.0000 C 0 0 0 0 0 0 -4.3400 1.1600 0.0000 C 0 0 0 0 0 0 -3.4500 1.6600 0.0000 C 0 0 0 0 0 0 -2.6000 1.1600 0.0000 C 0 0 0 0 0 0 -0.7800 -2.8600 0.0000 O 0 0 0 0 0 0 1.8600 -0.3100 0.0000 C 0 0 0 0 0 0 2.7800 0.1400 0.0000 N 0 0 0 0 0 0 2.8200 1.1300 0.0000 C 0 0 0 0 0 0 3.6500 1.7000 0.0000 C 0 0 0 0 0 0 3.3400 2.6400 0.0000 S 0 0 0 0 0 0 4.3400 2.6400 0.0000 O 0 0 0 0 0 0 3.3300 3.6600 0.0000 O 0 0 0 0 0 0 2.3400 2.6600 0.0000 C 0 0 0 0 0 0 2.0600 1.7200 0.0000 C 0 0 0 0 0 0 1.0500 0.2700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 22 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 14 21 2 0 15 16 1 0 15 18 2 0 16 17 1 0 18 19 1 0 19 20 2 0 20 21 1 0 23 24 1 0 23 32 2 0 24 25 1 0 25 26 1 0 25 31 1 0 26 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 30 31 1 0 M END > (1137) L349704 > (1137) C22H24N2O6S2 > (1137) 476.574432373047 > (1137) > (1137) 15 > (1137) A > (1137) 4 > (1137) MyriaScreenII > (1137) http://myriascreen.com/ > (1137) c1(c(sc2c1CCCC2)NC(C1Oc2ccccc2OC1)=O)C(NC1CS(=O)(=O)CC1)=O > (1137) [2-(2H,3H-benzo[e]1,4-dioxan-2-ylcarbonylamino)(4,5,6,7-tetrahydrobenzo[b]thio phen-3-yl)]-N-(1,1-dioxothiolan-3-yl)carboxamide > (1137) 8 > (1137) 4 > (1137) 3 > (1137) -4.58416938781738 > (1137) 2.19449472427368 > (1137) 6 > (1137) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -0.3800 -0.2200 0.0000 C 0 0 0 0 0 0 0.5700 -0.0600 0.0000 C 0 0 0 0 0 0 1.0400 -0.9300 0.0000 C 0 0 0 0 0 0 0.3400 -1.6500 0.0000 C 0 0 0 0 0 0 -0.5400 -1.1900 0.0000 S 0 0 0 0 0 0 0.6100 -2.5900 0.0000 C 0 0 0 0 0 0 1.5800 -2.8400 0.0000 C 0 0 0 0 0 0 2.2800 -2.1300 0.0000 C 0 0 0 0 0 0 2.0100 -1.1700 0.0000 C 0 0 0 0 0 0 1.0300 0.8600 0.0000 C 0 0 0 0 0 0 2.0300 0.9200 0.0000 N 0 0 0 0 0 0 2.4700 1.8000 0.0000 C 0 0 0 0 0 0 3.4700 1.8600 0.0000 C 0 0 0 0 0 0 4.1100 1.0800 0.0000 O 0 0 0 0 0 0 5.0500 1.4700 0.0000 C 0 0 0 0 0 0 5.0000 2.4800 0.0000 C 0 0 0 0 0 0 4.0100 2.7100 0.0000 C 0 0 0 0 0 0 0.4900 1.7000 0.0000 O 0 0 0 0 0 0 -1.1400 0.4800 0.0000 N 0 0 0 0 0 0 -2.0900 0.1800 0.0000 C 0 0 0 0 0 0 -2.8200 0.8600 0.0000 C 0 0 0 0 0 0 -3.7700 0.5400 0.0000 C 0 0 0 0 0 0 -4.5200 1.2100 0.0000 C 0 0 0 0 0 0 -4.3000 2.1800 0.0000 C 0 0 0 0 0 0 -3.3300 2.4800 0.0000 C 0 0 0 0 0 0 -2.6000 1.8000 0.0000 C 0 0 0 0 0 0 -5.0500 2.8400 0.0000 Cl 0 0 0 0 0 0 -3.9800 -0.4300 0.0000 Cl 0 0 0 0 0 0 -2.3100 -0.7900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 1 0 20 21 1 0 20 29 2 0 21 22 1 0 21 26 2 0 22 23 2 0 22 28 1 0 23 24 1 0 24 25 2 0 24 27 1 0 25 26 1 0 M END > (1138) L350257 > (1138) C21H22Cl2N2O3S > (1138) 453.388763427734 > (1138) > (1138) 15 > (1138) B > (1138) 4 > (1138) MyriaScreenII > (1138) http://myriascreen.com/ > (1138) c1(c(c2CCCCc2s1)C(NCC1OCCC1)=O)NC(c1c(cc(cc1)Cl)Cl)=O > (1138) (2,4-dichlorophenyl)-N-{3-[N-(oxolan-2-ylmethyl)carbamoyl](4,5,6,7-tetrahydrob enzo[b]thiophen-2-yl)}carboxamide > (1138) 5 > (1138) 4 > (1138) 4 > (1138) -5.37129068374634 > (1138) 5.17638540267944 > (1138) 3 > (1138) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 0.1700 -0.9400 0.0000 C 0 0 0 0 0 0 1.0900 -0.5300 0.0000 C 0 0 0 0 0 0 1.7600 -1.2700 0.0000 C 0 0 0 0 0 0 1.2600 -2.1300 0.0000 C 0 0 0 0 0 0 0.2900 -1.9400 0.0000 S 0 0 0 0 0 0 1.7500 -3.0000 0.0000 C 0 0 0 0 0 0 2.7600 -3.0000 0.0000 C 0 0 0 0 0 0 3.2500 -2.1300 0.0000 C 0 0 0 0 0 0 2.7600 -1.2700 0.0000 C 0 0 0 0 0 0 1.3000 0.4400 0.0000 C 0 0 0 0 0 0 2.2500 0.7600 0.0000 N 0 0 0 0 0 0 2.4500 1.7400 0.0000 C 0 0 0 0 0 0 3.4000 2.0500 0.0000 C 0 0 0 0 0 0 4.2000 1.4700 0.0000 O 0 0 0 0 0 0 5.0200 2.0500 0.0000 C 0 0 0 0 0 0 4.7100 3.0000 0.0000 C 0 0 0 0 0 0 3.7100 3.0000 0.0000 C 0 0 0 0 0 0 0.5500 1.1200 0.0000 O 0 0 0 0 0 0 -0.6900 -0.4400 0.0000 N 0 0 0 0 0 0 -1.5500 -0.9500 0.0000 C 0 0 0 0 0 0 -2.3800 -0.4400 0.0000 C 0 0 0 0 0 0 -3.3000 -0.9300 0.0000 C 0 0 0 0 0 0 -4.1700 -0.4400 0.0000 C 0 0 0 0 0 0 -4.1700 0.5600 0.0000 C 0 0 0 0 0 0 -3.3000 1.0600 0.0000 C 0 0 0 0 0 0 -2.4300 0.5700 0.0000 C 0 0 0 0 0 0 -5.0200 -0.9400 0.0000 C 0 0 0 0 0 0 -5.0200 -1.9400 0.0000 C 0 0 0 0 0 0 -4.1500 -2.4300 0.0000 C 0 0 0 0 0 0 -3.2900 -1.9200 0.0000 C 0 0 0 0 0 0 -1.5500 -1.9400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 1 0 20 21 1 0 20 31 2 0 21 22 2 0 21 26 1 0 22 23 1 0 22 30 1 0 23 24 2 0 23 27 1 0 24 25 1 0 25 26 2 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (1139) L350443 > (1139) C25H26N2O3S > (1139) 434.559112548828 > (1139) > (1139) 15 > (1139) C > (1139) 4 > (1139) MyriaScreenII > (1139) http://myriascreen.com/ > (1139) c1(c(c2CCCCc2s1)C(NCC1OCCC1)=O)NC(c1c2c(cccc2)ccc1)=O > (1139) naphthyl-N-{3-[N-(oxolan-2-ylmethyl)carbamoyl](4,5,6,7-tetrahydrobenzo[b]thiop hen-2-yl)}carboxamide > (1139) 5 > (1139) 4 > (1139) 4 > (1139) -5.6198992729187 > (1139) 5.48727512359619 > (1139) 3 > (1139) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 0.0500 0.0900 0.0000 C 0 0 0 0 0 0 0.1500 1.0900 0.0000 C 0 0 0 0 0 0 1.0700 1.3000 0.0000 C 0 0 0 0 0 0 1.6300 0.4600 0.0000 N 0 0 0 0 0 0 0.9700 -0.3000 0.0000 C 0 0 0 0 0 0 1.1800 -1.2500 0.0000 C 0 0 0 0 0 0 0.5200 -1.9700 0.0000 O 0 0 0 0 0 0 1.0200 -2.8500 0.0000 C 0 0 0 0 0 0 1.9900 -2.6100 0.0000 C 0 0 0 0 0 0 2.0900 -1.6500 0.0000 C 0 0 0 0 0 0 2.6200 0.3800 0.0000 C 0 0 0 0 0 0 3.1600 1.2200 0.0000 C 0 0 0 0 0 0 4.1600 1.3800 0.0000 O 0 0 0 0 0 0 4.3200 2.3700 0.0000 C 0 0 0 0 0 0 3.4300 2.8500 0.0000 C 0 0 0 0 0 0 2.7200 2.1300 0.0000 C 0 0 0 0 0 0 1.4100 2.2600 0.0000 O 0 0 0 0 0 0 -0.6000 1.7700 0.0000 O 0 0 0 0 0 0 -0.8300 -0.4300 0.0000 C 0 0 0 0 0 0 -1.7000 0.0700 0.0000 C 0 0 0 0 0 0 -2.5600 -0.4300 0.0000 C 0 0 0 0 0 0 -3.4300 0.0700 0.0000 C 0 0 0 0 0 0 -3.4300 1.0600 0.0000 C 0 0 0 0 0 0 -2.5600 1.5600 0.0000 C 0 0 0 0 0 0 -1.7000 1.0600 0.0000 C 0 0 0 0 0 0 -4.3200 1.5400 0.0000 F 0 0 0 0 0 0 -0.8300 -1.4500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 17 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 15 16 1 0 19 20 1 0 19 27 2 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 M END > (1140) L353914 > (1140) C20H14FNO5 > (1140) 367.333312988281 > (1140) > (1140) 15 > (1140) D > (1140) 4 > (1140) MyriaScreenII > (1140) http://myriascreen.com/ > (1140) C1(=C(C(=O)N(C1c1occc1)Cc1occc1)O)C(c1ccc(cc1)F)=O > (1140) 4-[(4-fluorophenyl)carbonyl]-5-(2-furyl)-1-(2-furylmethyl)-3-hydroxy-3-pyrroli n-2-one > (1140) 6 > (1140) 4 > (1140) 5 > (1140) -4.51363849639893 > (1140) 3.28534173965454 > (1140) 5 > (1140) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -0.0900 -0.1400 0.0000 N 0 0 0 0 0 0 -0.0900 -1.1400 0.0000 C 0 0 0 0 0 0 0.7400 -1.7300 0.0000 C 0 0 0 0 0 0 0.4300 -2.6900 0.0000 C 0 0 0 0 0 0 -0.5800 -2.6900 0.0000 C 0 0 0 0 0 0 -0.8900 -1.7300 0.0000 S 0 0 0 0 0 0 -1.0800 -3.5500 0.0000 C 0 0 0 0 0 0 -0.5800 -4.4200 0.0000 C 0 0 0 0 0 0 0.4300 -4.4200 0.0000 C 0 0 0 0 0 0 0.9400 -3.5500 0.0000 C 0 0 0 0 0 0 1.7000 -1.4100 0.0000 C 0 0 0 0 0 0 2.6600 -1.1000 0.0000 N 0 0 0 0 0 0 0.7700 0.3700 0.0000 C 0 0 0 0 0 0 0.7700 1.3600 0.0000 C 0 0 0 0 0 0 -0.0900 1.8500 0.0000 C 0 0 0 0 0 0 -0.9500 1.3600 0.0000 C 0 0 0 0 0 0 -0.9500 0.3700 0.0000 C 0 0 0 0 0 0 -1.7900 -0.1300 0.0000 C 0 0 0 0 0 0 -2.6500 0.3600 0.0000 C 0 0 0 0 0 0 -2.6600 1.3500 0.0000 C 0 0 0 0 0 0 -1.8000 1.8600 0.0000 C 0 0 0 0 0 0 -1.8100 2.8500 0.0000 O 0 0 0 0 0 0 -0.0900 2.8600 0.0000 C 0 0 0 0 0 0 0.7300 3.4600 0.0000 C 0 0 0 0 0 0 0.4200 4.4200 0.0000 S 0 0 0 0 0 0 -0.5800 4.4200 0.0000 C 0 0 0 0 0 0 -0.9000 3.4500 0.0000 C 0 0 0 0 0 0 1.6300 1.8500 0.0000 C 0 0 0 0 0 0 2.4800 2.3500 0.0000 N 0 0 0 0 0 0 1.6300 -0.1400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 17 1 0 2 3 2 0 2 6 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 3 0 13 14 2 0 13 30 1 0 14 15 1 0 14 28 1 0 15 16 1 0 15 23 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 23 24 2 0 23 27 1 0 24 25 1 0 25 26 1 0 26 27 2 0 28 29 3 0 M END > (1141) L355445 > (1141) C23H20N4OS2 > (1141) 432.570159912109 > (1141) > (1141) 15 > (1141) E > (1141) 4 > (1141) MyriaScreenII > (1141) http://myriascreen.com/ > (1141) N1(c2c(c3CCCCc3s2)C#N)C(=C(C(c2cscc2)C2=C1CCCC2=O)C#N)N > (1141) 2-(2-amino-3-cyano-5-oxo-4-(3-thienyl)-1,4,6,7,8-pentahydroquinolyl)-4,5,6,7-t etrahydrobenzo[b]thiophene-3-carbonitrile > (1141) 5 > (1141) 4 > (1141) 1 > (1141) -5.27286624908447 > (1141) 4.56094789505005 > (1141) 1 > (1141) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -0.0900 -0.8700 0.0000 N 0 0 0 0 0 0 -0.0900 -1.8700 0.0000 C 0 0 0 0 0 0 0.7400 -2.4600 0.0000 C 0 0 0 0 0 0 0.4300 -3.4200 0.0000 C 0 0 0 0 0 0 -0.5800 -3.4200 0.0000 C 0 0 0 0 0 0 -0.8900 -2.4700 0.0000 S 0 0 0 0 0 0 -1.0800 -4.2900 0.0000 C 0 0 0 0 0 0 -0.5800 -5.1600 0.0000 C 0 0 0 0 0 0 0.4300 -5.1600 0.0000 C 0 0 0 0 0 0 0.9300 -4.2900 0.0000 C 0 0 0 0 0 0 1.7000 -2.1500 0.0000 C 0 0 0 0 0 0 2.6600 -1.8300 0.0000 N 0 0 0 0 0 0 0.7700 -0.3700 0.0000 C 0 0 0 0 0 0 0.7700 0.6200 0.0000 C 0 0 0 0 0 0 -0.0900 1.1200 0.0000 C 0 0 0 0 0 0 -0.9500 0.6200 0.0000 C 0 0 0 0 0 0 -0.9500 -0.3700 0.0000 C 0 0 0 0 0 0 -1.7900 -0.8600 0.0000 C 0 0 0 0 0 0 -2.6500 -0.3800 0.0000 C 0 0 0 0 0 0 -2.6600 0.6100 0.0000 C 0 0 0 0 0 0 -1.8000 1.1200 0.0000 C 0 0 0 0 0 0 -1.8100 2.1100 0.0000 O 0 0 0 0 0 0 -0.0900 2.1300 0.0000 C 0 0 0 0 0 0 0.7800 2.6300 0.0000 C 0 0 0 0 0 0 0.7800 3.6400 0.0000 C 0 0 0 0 0 0 -0.1000 4.1500 0.0000 C 0 0 0 0 0 0 -0.9700 3.6300 0.0000 C 0 0 0 0 0 0 -0.9700 2.6200 0.0000 C 0 0 0 0 0 0 -0.1000 5.1600 0.0000 F 0 0 0 0 0 0 1.6300 1.1100 0.0000 C 0 0 0 0 0 0 2.4800 1.6100 0.0000 N 0 0 0 0 0 0 1.6300 -0.8700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 17 1 0 2 3 2 0 2 6 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 3 0 13 14 2 0 13 32 1 0 14 15 1 0 14 30 1 0 15 16 1 0 15 23 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 29 1 0 27 28 2 0 30 31 3 0 M END > (1142) L355453 > (1142) C25H21FN4OS > (1142) 444.532501220703 > (1142) > (1142) 15 > (1142) F > (1142) 4 > (1142) MyriaScreenII > (1142) http://myriascreen.com/ > (1142) N1(c2c(c3CCCCc3s2)C#N)C(=C(C(c2ccc(cc2)F)C2=C1CCCC2=O)C#N)N > (1142) 2-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-1,4,6,7,8-pentahydroquinolyl]-4,5, 6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile > (1142) 5 > (1142) 4 > (1142) 0 > (1142) -5.41821479797363 > (1142) 4.88562679290771 > (1142) 1 > (1142) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -0.0900 -0.3700 0.0000 N 0 0 0 0 0 0 -0.0900 -1.3700 0.0000 C 0 0 0 0 0 0 0.7400 -1.9600 0.0000 C 0 0 0 0 0 0 0.4300 -2.9200 0.0000 C 0 0 0 0 0 0 -0.5800 -2.9200 0.0000 C 0 0 0 0 0 0 -0.8900 -1.9600 0.0000 S 0 0 0 0 0 0 -1.0800 -3.7800 0.0000 C 0 0 0 0 0 0 -0.5800 -4.6500 0.0000 C 0 0 0 0 0 0 0.4300 -4.6500 0.0000 C 0 0 0 0 0 0 0.9400 -3.7800 0.0000 C 0 0 0 0 0 0 1.7000 -1.6400 0.0000 C 0 0 0 0 0 0 2.6600 -1.3300 0.0000 N 0 0 0 0 0 0 0.7700 0.1400 0.0000 C 0 0 0 0 0 0 0.7700 1.1300 0.0000 C 0 0 0 0 0 0 -0.0900 1.6200 0.0000 C 0 0 0 0 0 0 -0.9500 1.1300 0.0000 C 0 0 0 0 0 0 -0.9500 0.1400 0.0000 C 0 0 0 0 0 0 -1.7900 -0.3600 0.0000 C 0 0 0 0 0 0 -2.6500 0.1300 0.0000 C 0 0 0 0 0 0 -2.6600 1.1200 0.0000 C 0 0 0 0 0 0 -1.8000 1.6300 0.0000 C 0 0 0 0 0 0 -1.8100 2.6200 0.0000 O 0 0 0 0 0 0 -0.0900 2.6300 0.0000 C 0 0 0 0 0 0 0.7800 3.1400 0.0000 C 0 0 0 0 0 0 0.7800 4.1500 0.0000 N 0 0 0 0 0 0 -0.1000 4.6500 0.0000 C 0 0 0 0 0 0 -0.9700 4.1400 0.0000 C 0 0 0 0 0 0 -0.9700 3.1300 0.0000 C 0 0 0 0 0 0 1.6300 1.6200 0.0000 C 0 0 0 0 0 0 2.4800 2.1200 0.0000 N 0 0 0 0 0 0 1.6300 -0.3700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 17 1 0 2 3 2 0 2 6 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 3 0 13 14 2 0 13 31 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 23 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 29 30 3 0 M END > (1143) L355488 > (1143) C24H21N5OS > (1143) 427.529846191406 > (1143) > (1143) 15 > (1143) G > (1143) 4 > (1143) MyriaScreenII > (1143) http://myriascreen.com/ > (1143) N1(c2c(c3CCCCc3s2)C#N)C(=C(C(c2cnccc2)C2=C1CCCC2=O)C#N)N > (1143) 2-(2-amino-3-cyano-5-oxo-4-(3-pyridyl)-1,4,6,7,8-pentahydroquinolyl)-4,5,6,7-t etrahydrobenzo[b]thiophene-3-carbonitrile > (1143) 6 > (1143) 4 > (1143) 1 > (1143) -4.88101577758789 > (1143) 3.16057634353638 > (1143) 1 > (1143) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 0.8900 -1.7400 0.0000 C 0 0 0 0 0 0 0.0400 -2.2600 0.0000 N 0 0 0 0 0 0 -0.8300 -1.7800 0.0000 C 0 0 0 0 0 0 -0.8500 -0.7800 0.0000 C 0 0 0 0 0 0 0.0000 -0.2700 0.0000 C 0 0 0 0 0 0 -0.0200 0.7400 0.0000 C 0 0 0 0 0 0 0.8500 1.2600 0.0000 C 0 0 0 0 0 0 0.8300 2.2800 0.0000 C 0 0 0 0 0 0 -0.0600 2.7600 0.0000 C 0 0 0 0 0 0 -0.9300 2.2400 0.0000 C 0 0 0 0 0 0 -0.9100 1.2300 0.0000 C 0 0 0 0 0 0 -0.0800 3.7700 0.0000 F 0 0 0 0 0 0 -1.7200 -0.3000 0.0000 C 0 0 0 0 0 0 -1.7400 0.7000 0.0000 O 0 0 0 0 0 0 -2.5700 -0.8300 0.0000 C 0 0 0 0 0 0 -2.5500 -1.8200 0.0000 C 0 0 0 0 0 0 -1.6700 -2.2900 0.0000 C 0 0 0 0 0 0 0.0600 -3.2600 0.0000 N 0 0 0 0 0 0 0.9300 -3.7400 0.0000 C 0 0 0 0 0 0 -0.7900 -3.7700 0.0000 C 0 0 0 0 0 0 1.7700 -2.2300 0.0000 N 0 0 0 0 0 0 1.7300 -0.2400 0.0000 C 0 0 0 0 0 0 2.5700 0.2800 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 19 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 21 1 0 23 24 3 0 M END > (1144) L355658 > (1144) C18H19FN4O > (1144) 326.373626708984 > (1144) > (1144) 15 > (1144) H > (1144) 4 > (1144) MyriaScreenII > (1144) http://myriascreen.com/ > (1144) C1(=C(N(N(C)C)C2=C(C1c1ccc(cc1)F)C(=O)CCC2)N)C#N > (1144) 2-amino-1-(dimethylamino)-4-(4-fluorophenyl)-5-oxo-1,4,6,7,8-pentahydroquinoli ne-3-carbonitrile > (1144) 5 > (1144) 4 > (1144) 0 > (1144) -4.39659404754639 > (1144) 3.31878304481506 > (1144) 1 > (1144) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.2900 -0.0200 0.0000 C 0 0 0 0 0 0 1.3100 -1.0100 0.0000 C 0 0 0 0 0 0 0.4600 -1.5300 0.0000 N 0 0 0 0 0 0 -0.4200 -1.0500 0.0000 C 0 0 0 0 0 0 -0.4400 -0.0500 0.0000 C 0 0 0 0 0 0 0.4200 0.4700 0.0000 C 0 0 0 0 0 0 0.4000 1.4800 0.0000 C 0 0 0 0 0 0 1.2000 2.0900 0.0000 S 0 0 0 0 0 0 0.8700 3.0400 0.0000 C 0 0 0 0 0 0 -0.1600 3.0100 0.0000 C 0 0 0 0 0 0 -0.4400 2.0600 0.0000 C 0 0 0 0 0 0 -1.3000 0.4400 0.0000 C 0 0 0 0 0 0 -2.1500 -0.0900 0.0000 C 0 0 0 0 0 0 -2.1300 -1.0900 0.0000 C 0 0 0 0 0 0 -1.2600 -1.5600 0.0000 C 0 0 0 0 0 0 -2.9900 -0.5800 0.0000 C 0 0 0 0 0 0 -2.8400 -1.7900 0.0000 C 0 0 0 0 0 0 -1.3300 1.4400 0.0000 O 0 0 0 0 0 0 0.4700 -2.5300 0.0000 N 0 0 0 0 0 0 1.3400 -3.0100 0.0000 C 0 0 0 0 0 0 -0.3900 -3.0400 0.0000 C 0 0 0 0 0 0 2.1800 -1.4900 0.0000 N 0 0 0 0 0 0 2.1500 0.5000 0.0000 C 0 0 0 0 0 0 2.9900 1.0200 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 19 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 12 18 2 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 19 20 1 0 19 21 1 0 23 24 3 0 M END > (1145) L356360 > (1145) C18H22N4OS > (1145) 342.465026855469 > (1145) > (1145) 15 > (1145) A > (1145) 5 > (1145) MyriaScreenII > (1145) http://myriascreen.com/ > (1145) C1(=C(N(N(C)C)C2=C(C1c1sccc1)C(CC(C2)(C)C)=O)N)C#N > (1145) 2-amino-1-(dimethylamino)-7,7-dimethyl-5-oxo-4-(2-thienyl)-1,4,6,7,8-pentahydr oquinoline-3-carbonitrile > (1145) 5 > (1145) 4 > (1145) 1 > (1145) -4.71651601791382 > (1145) 4.00099420547485 > (1145) 1 > (1145) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -1.3100 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.7600 0.0000 N 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3100 -0.7600 0.0000 N 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.8900 -0.2500 0.0000 C 0 0 0 0 0 0 -3.8900 0.7600 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -1.2900 2.2500 0.0000 O 0 0 0 0 0 0 0.4300 1.2400 0.0000 C 0 0 0 0 0 0 1.2900 0.7400 0.0000 C 0 0 0 0 0 0 1.2900 -0.2600 0.0000 C 0 0 0 0 0 0 0.4200 -0.7600 0.0000 N 0 0 0 0 0 0 0.4200 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4600 -2.2500 0.0000 C 0 0 0 0 0 0 1.2800 -2.2500 0.0000 C 0 0 0 0 0 0 2.1600 -0.7700 0.0000 N 0 0 0 0 0 0 2.1700 1.2400 0.0000 C 0 0 0 0 0 0 2.1700 2.2400 0.0000 O 0 0 0 0 0 0 3.0300 0.7300 0.0000 N 0 0 0 0 0 0 3.8900 1.2200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 20 1 0 14 15 1 0 14 19 2 0 15 16 1 0 16 17 1 0 16 18 1 0 20 21 2 0 20 22 1 0 22 23 1 0 M END > (1146) L358703 > (1146) C16H17N5O2 > (1146) 311.343475341797 > (1146) > (1146) 15 > (1146) B > (1146) 5 > (1146) MyriaScreenII > (1146) http://myriascreen.com/ > (1146) c12c(c(=O)n3c(n2)cccc3)cc(c(n1C(C)C)=N)C(=O)NC > (1146) [2-imino-1-(methylethyl)-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimi din-3-yl)]-N-methylcarboxamide > (1146) 7 > (1146) 4 > (1146) 2 > (1146) -3.64724063873291 > (1146) 1.05372262001038 > (1146) 2 > (1146) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -2.5900 0.7600 0.0000 N 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7600 0.0000 N 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -4.3200 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3200 0.7600 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 2.2500 0.0000 O 0 0 0 0 0 0 0.0100 1.2400 0.0000 C 0 0 0 0 0 0 0.8700 0.7400 0.0000 C 0 0 0 0 0 0 0.8700 -0.2600 0.0000 C 0 0 0 0 0 0 -0.0100 -0.7600 0.0000 N 0 0 0 0 0 0 -0.0100 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8800 -2.2500 0.0000 C 0 0 0 0 0 0 0.8600 -2.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7700 0.0000 N 0 0 0 0 0 0 1.7300 1.2400 0.0000 C 0 0 0 0 0 0 1.7300 2.2400 0.0000 O 0 0 0 0 0 0 2.6000 0.7300 0.0000 N 0 0 0 0 0 0 3.4600 1.2200 0.0000 C 0 0 0 0 0 0 4.3200 0.7200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 20 1 0 14 15 1 0 14 19 2 0 15 16 1 0 16 17 1 0 16 18 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 M END > (1147) L358711 > (1147) C17H19N5O2 > (1147) 325.370361328125 > (1147) > (1147) 15 > (1147) C > (1147) 5 > (1147) MyriaScreenII > (1147) http://myriascreen.com/ > (1147) c12c(c(=O)n3c(n2)cccc3)cc(c(n1C(C)C)=N)C(=O)NCC > (1147) N-ethyl[2-imino-1-(methylethyl)-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2,3-d ]pyrimidin-3-yl)]carboxamide > (1147) 7 > (1147) 4 > (1147) 3 > (1147) -3.86780548095703 > (1147) 1.55053007602692 > (1147) 2 > (1147) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 0.3500 1.3100 0.0000 C 0 0 0 0 0 0 1.3500 1.2900 0.0000 C 0 0 0 0 0 0 1.6400 0.3400 0.0000 C 0 0 0 0 0 0 0.8200 -0.2400 0.0000 N 0 0 0 0 0 0 0.0300 0.3700 0.0000 C 0 0 0 0 0 0 -0.9400 0.0700 0.0000 C 0 0 0 0 0 0 -1.1500 -0.9100 0.0000 C 0 0 0 0 0 0 -0.4100 -1.5800 0.0000 F 0 0 0 0 0 0 -2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 -2.8400 -0.5300 0.0000 C 0 0 0 0 0 0 -2.6300 0.4500 0.0000 C 0 0 0 0 0 0 -1.6700 0.7500 0.0000 C 0 0 0 0 0 0 0.7900 -1.2300 0.0000 C 0 0 0 0 0 0 1.6400 -1.7700 0.0000 C 0 0 0 0 0 0 1.7000 -2.7800 0.0000 O 0 0 0 0 0 0 2.6600 -3.0400 0.0000 C 0 0 0 0 0 0 3.2100 -2.1900 0.0000 C 0 0 0 0 0 0 2.5700 -1.4100 0.0000 C 0 0 0 0 0 0 2.5900 0.0100 0.0000 O 0 0 0 0 0 0 1.9400 2.0900 0.0000 O 0 0 0 0 0 0 -0.2200 2.1300 0.0000 C 0 0 0 0 0 0 -1.2100 2.0600 0.0000 O 0 0 0 0 0 0 0.1900 3.0500 0.0000 C 0 0 0 0 0 0 -0.4000 3.8500 0.0000 C 0 0 0 0 0 0 0.0100 4.7700 0.0000 C 0 0 0 0 0 0 1.0000 4.8700 0.0000 C 0 0 0 0 0 0 1.5800 4.0600 0.0000 C 0 0 0 0 0 0 1.1700 3.1500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 19 2 0 4 5 1 0 4 13 1 0 5 6 1 0 6 7 1 0 6 12 2 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 17 18 1 0 21 22 2 0 21 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (1148) L358894 > (1148) C22H16FNO4 > (1148) 377.371795654297 > (1148) > (1148) 15 > (1148) D > (1148) 5 > (1148) MyriaScreenII > (1148) http://myriascreen.com/ > (1148) C1(=C(C(=O)N(C1c1c(F)cccc1)Cc1occc1)O)C(=O)c1ccccc1 > (1148) 5-(2-fluorophenyl)-1-(2-furylmethyl)-3-hydroxy-4-(phenylcarbonyl)-3-pyrrolin-2 -one > (1148) 5 > (1148) 4 > (1148) 5 > (1148) -4.9232439994812 > (1148) 4.26306438446045 > (1148) 4 > (1148) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -1.3100 0.0100 0.0000 C 0 0 0 0 0 0 -1.3100 1.0100 0.0000 C 0 0 0 0 0 0 -2.1800 1.5200 0.0000 C 0 0 0 0 0 0 -3.0400 1.0200 0.0000 N 0 0 0 0 0 0 -3.0500 0.0100 0.0000 C 0 0 0 0 0 0 -2.1800 -0.4800 0.0000 N 0 0 0 0 0 0 -3.9100 -0.4800 0.0000 C 0 0 0 0 0 0 -4.7700 0.0100 0.0000 C 0 0 0 0 0 0 -4.7700 1.0200 0.0000 C 0 0 0 0 0 0 -3.9100 1.5200 0.0000 C 0 0 0 0 0 0 -3.9000 -1.4800 0.0000 C 0 0 0 0 0 0 -2.1700 2.5200 0.0000 O 0 0 0 0 0 0 -0.4500 1.5100 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -0.4500 -0.4900 0.0000 N 0 0 0 0 0 0 -0.4600 -1.4900 0.0000 C 0 0 0 0 0 0 -1.3300 -1.9900 0.0000 C 0 0 0 0 0 0 -1.3400 -2.9900 0.0000 C 0 0 0 0 0 0 1.2800 -0.5000 0.0000 N 0 0 0 0 0 0 1.2900 1.5000 0.0000 C 0 0 0 0 0 0 2.1600 1.0000 0.0000 N 0 0 0 0 0 0 3.0200 1.4900 0.0000 C 0 0 0 0 0 0 3.8900 0.9900 0.0000 C 0 0 0 0 0 0 4.7600 1.4800 0.0000 C 0 0 0 0 0 0 4.7700 2.4800 0.0000 C 0 0 0 0 0 0 3.9000 2.9900 0.0000 C 0 0 0 0 0 0 3.0200 2.4900 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 17 18 1 0 18 19 1 0 21 22 1 0 21 29 2 0 22 23 1 0 23 24 1 0 23 28 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (1149) L359335 > (1149) C22H27N5O2 > (1149) 393.488891601563 > (1149) > (1149) 15 > (1149) E > (1149) 5 > (1149) MyriaScreenII > (1149) http://myriascreen.com/ > (1149) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CCC)=N)C(NC1CCCCC1)=O > (1149) N-cyclohexyl(2-imino-10-methyl-5-oxo-1-propyl(1,6-dihydropyridino[2,3-d]pyridi no[1,2-a]pyrimidin-3-yl))carboxamide > (1149) 7 > (1149) 4 > (1149) 4 > (1149) -4.91344022750854 > (1149) 3.83998227119446 > (1149) 2 > (1149) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.4900 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 2.0100 0.0000 C 0 0 0 0 0 0 -3.0300 1.5000 0.0000 N 0 0 0 0 0 0 -3.0400 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 N 0 0 0 0 0 0 -3.9000 0.0100 0.0000 C 0 0 0 0 0 0 -4.7600 0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 2.0100 0.0000 C 0 0 0 0 0 0 -3.8900 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 3.0100 0.0000 O 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 0.4400 1.4900 0.0000 C 0 0 0 0 0 0 0.4300 0.4800 0.0000 C 0 0 0 0 0 0 -0.4400 -0.0100 0.0000 N 0 0 0 0 0 0 -0.4400 -1.0100 0.0000 C 0 0 0 0 0 0 0.4300 -1.5100 0.0000 C 0 0 0 0 0 0 0.4300 -2.5100 0.0000 O 0 0 0 0 0 0 -0.4300 -3.0100 0.0000 C 0 0 0 0 0 0 -1.2900 -2.5100 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5100 0.0000 O 0 0 0 0 0 0 1.2900 -0.0200 0.0000 N 0 0 0 0 0 0 1.3100 1.9800 0.0000 C 0 0 0 0 0 0 1.3100 2.9800 0.0000 O 0 0 0 0 0 0 2.1700 1.4800 0.0000 N 0 0 0 0 0 0 3.0300 1.9700 0.0000 C 0 0 0 0 0 0 3.8900 1.4700 0.0000 C 0 0 0 0 0 0 4.7600 1.9600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 24 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 M END > (1150) L359440 > (1150) C20H23N5O4 > (1150) 397.433929443359 > (1150) > (1150) 15 > (1150) F > (1150) 5 > (1150) MyriaScreenII > (1150) http://myriascreen.com/ > (1150) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CCOCCO)=N)C(=O)NCC=C > (1150) {1-[2-(2-hydroxyethoxy)ethyl]-2-imino-10-methyl-5-oxo(1,6-dihydropyridino[2,3- d]pyridino[1,2-a]pyrimidin-3-yl)}-N-prop-2-enylcarboxamide > (1150) 9 > (1150) 4 > (1150) 9 > (1150) -3.71224856376648 > (1150) 0.143956542015076 > (1150) 4 > (1150) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.3100 0.2500 0.0000 C 0 0 0 0 0 0 -1.3100 1.2600 0.0000 C 0 0 0 0 0 0 -2.1800 1.7600 0.0000 C 0 0 0 0 0 0 -3.0400 1.2600 0.0000 N 0 0 0 0 0 0 -3.0400 0.2500 0.0000 C 0 0 0 0 0 0 -2.1800 -0.2500 0.0000 N 0 0 0 0 0 0 -3.9000 -0.2400 0.0000 C 0 0 0 0 0 0 -4.7600 0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 1.2600 0.0000 C 0 0 0 0 0 0 -3.9000 1.7600 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2400 0.0000 C 0 0 0 0 0 0 -2.1700 2.7600 0.0000 O 0 0 0 0 0 0 -0.4400 1.7600 0.0000 C 0 0 0 0 0 0 0.4300 1.2400 0.0000 C 0 0 0 0 0 0 0.4300 0.2400 0.0000 C 0 0 0 0 0 0 -0.4500 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4600 -1.2600 0.0000 C 0 0 0 0 0 0 -1.3200 -1.7600 0.0000 C 0 0 0 0 0 0 -1.3300 -2.7600 0.0000 C 0 0 0 0 0 0 1.2900 -0.2700 0.0000 N 0 0 0 0 0 0 1.3000 1.7400 0.0000 C 0 0 0 0 0 0 1.3100 2.7400 0.0000 O 0 0 0 0 0 0 2.1700 1.2300 0.0000 N 0 0 0 0 0 0 3.0300 1.7300 0.0000 C 0 0 0 0 0 0 3.8900 1.2300 0.0000 C 0 0 0 0 0 0 4.7600 1.7200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 17 18 1 0 18 19 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 M END > (1151) L359483 > (1151) C19H21N5O2 > (1151) 351.408233642578 > (1151) > (1151) 15 > (1151) G > (1151) 5 > (1151) MyriaScreenII > (1151) http://myriascreen.com/ > (1151) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CCC)=N)C(=O)NCC=C > (1151) (2-imino-10-methyl-5-oxo-1-propyl(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyr imidin-3-yl))-N-prop-2-enylcarboxamide > (1151) 7 > (1151) 4 > (1151) 5 > (1151) -4.256676197052 > (1151) 2.34044861793518 > (1151) 2 > (1151) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -1.2400 -0.3400 0.0000 C 0 0 0 0 0 0 -1.2400 0.6600 0.0000 C 0 0 0 0 0 0 -2.1100 1.1700 0.0000 C 0 0 0 0 0 0 -2.9700 0.6700 0.0000 N 0 0 0 0 0 0 -2.9700 -0.3300 0.0000 C 0 0 0 0 0 0 -2.1100 -0.8300 0.0000 N 0 0 0 0 0 0 -3.8300 -0.8200 0.0000 C 0 0 0 0 0 0 -4.6900 -0.3300 0.0000 C 0 0 0 0 0 0 -4.6900 0.6700 0.0000 C 0 0 0 0 0 0 -3.8300 1.1700 0.0000 C 0 0 0 0 0 0 -2.1000 2.1700 0.0000 O 0 0 0 0 0 0 -0.3700 1.1700 0.0000 C 0 0 0 0 0 0 0.5100 0.6600 0.0000 C 0 0 0 0 0 0 0.5100 -0.3500 0.0000 C 0 0 0 0 0 0 -0.3700 -0.8400 0.0000 N 0 0 0 0 0 0 -0.3800 -1.8400 0.0000 C 0 0 0 0 0 0 -1.2500 -2.3400 0.0000 C 0 0 0 0 0 0 0.4800 -2.3500 0.0000 C 0 0 0 0 0 0 1.3700 -0.8500 0.0000 N 0 0 0 0 0 0 1.3800 1.1500 0.0000 C 0 0 0 0 0 0 2.2400 0.6500 0.0000 N 0 0 0 0 0 0 3.1000 1.1400 0.0000 C 0 0 0 0 0 0 4.0200 0.7400 0.0000 C 0 0 0 0 0 0 4.6900 1.4800 0.0000 C 0 0 0 0 0 0 4.1900 2.3500 0.0000 C 0 0 0 0 0 0 3.2100 2.1400 0.0000 C 0 0 0 0 0 0 1.3800 2.1500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 20 1 0 14 15 1 0 14 19 2 0 15 16 1 0 16 17 1 0 16 18 1 0 20 21 1 0 20 27 2 0 21 22 1 0 22 23 1 0 22 26 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > (1152) L359718 > (1152) C20H23N5O2 > (1152) 365.435119628906 > (1152) > (1152) 15 > (1152) H > (1152) 5 > (1152) MyriaScreenII > (1152) http://myriascreen.com/ > (1152) c12c(c(=O)n3c(n2)cccc3)cc(c(n1C(C)C)=N)C(NC1CCCC1)=O > (1152) N-cyclopentyl[2-imino-1-(methylethyl)-5-oxo(1,6-dihydropyridino[1,2-a]pyridino [2,3-d]pyrimidin-3-yl)]carboxamide > (1152) 7 > (1152) 4 > (1152) 3 > (1152) -4.4474573135376 > (1152) 2.83151245117188 > (1152) 2 > (1152) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -2.1600 1.2600 0.0000 C 0 0 0 0 0 0 -3.0400 0.7600 0.0000 N 0 0 0 0 0 0 -3.0400 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 N 0 0 0 0 0 0 -3.9000 -0.7300 0.0000 C 0 0 0 0 0 0 -4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 0.7600 0.0000 C 0 0 0 0 0 0 -3.9000 1.2600 0.0000 C 0 0 0 0 0 0 -2.1600 2.2600 0.0000 O 0 0 0 0 0 0 -0.4300 1.2600 0.0000 C 0 0 0 0 0 0 0.4400 0.7500 0.0000 C 0 0 0 0 0 0 0.4400 -0.2600 0.0000 C 0 0 0 0 0 0 -0.4400 -0.7500 0.0000 N 0 0 0 0 0 0 -0.4400 -1.7600 0.0000 C 0 0 0 0 0 0 0.4200 -2.2600 0.0000 C 0 0 0 0 0 0 -1.3100 -2.2600 0.0000 C 0 0 0 0 0 0 1.3000 -0.7700 0.0000 N 0 0 0 0 0 0 1.3100 1.2400 0.0000 C 0 0 0 0 0 0 1.3100 2.2400 0.0000 O 0 0 0 0 0 0 2.1700 0.7400 0.0000 N 0 0 0 0 0 0 3.0500 1.2300 0.0000 C 0 0 0 0 0 0 3.9100 0.7300 0.0000 C 0 0 0 0 0 0 3.9100 -0.2700 0.0000 N 0 0 0 0 0 0 3.0400 -0.7600 0.0000 C 0 0 0 0 0 0 3.0300 -1.7600 0.0000 C 0 0 0 0 0 0 3.8900 -2.2600 0.0000 O 0 0 0 0 0 0 4.7600 -1.7600 0.0000 C 0 0 0 0 0 0 4.7600 -0.7700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 20 1 0 14 15 1 0 14 19 2 0 15 16 1 0 16 17 1 0 16 18 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 30 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (1153) L359777 > (1153) C21H26N6O3 > (1153) 410.47607421875 > (1153) > (1153) 15 > (1153) A > (1153) 6 > (1153) MyriaScreenII > (1153) http://myriascreen.com/ > (1153) c12c(c(=O)n3c(n2)cccc3)cc(c(n1C(C)C)=N)C(=O)NCCN1CCOCC1 > (1153) [2-imino-1-(methylethyl)-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimi din-3-yl)]-N-(2-morpholin-4-ylethyl)carboxamide > (1153) 9 > (1153) 4 > (1153) 4 > (1153) -3.99930930137634 > (1153) 0.554980158805847 > (1153) 3 > (1153) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.4900 -0.1700 0.0000 C 0 0 0 0 0 0 0.7900 0.7700 0.0000 C 0 0 0 0 0 0 0.1900 1.5800 0.0000 C 0 0 0 0 0 0 0.7800 2.4000 0.0000 N 0 0 0 0 0 0 1.7300 2.1000 0.0000 C 0 0 0 0 0 0 1.7400 1.0900 0.0000 S 0 0 0 0 0 0 2.5300 2.6800 0.0000 S 0 0 0 0 0 0 0.4600 3.3500 0.0000 C 0 0 0 0 0 0 1.1200 4.0900 0.0000 C 0 0 0 0 0 0 -0.5200 3.5400 0.0000 C 0 0 0 0 0 0 -0.8100 1.5700 0.0000 O 0 0 0 0 0 0 1.0800 -0.9800 0.0000 C 0 0 0 0 0 0 0.4900 -1.7900 0.0000 N 0 0 0 0 0 0 -0.4700 -1.4900 0.0000 C 0 0 0 0 0 0 -0.4800 -0.4900 0.0000 C 0 0 0 0 0 0 -1.3300 0.0100 0.0000 C 0 0 0 0 0 0 -2.2000 -0.4900 0.0000 C 0 0 0 0 0 0 -2.2000 -1.4900 0.0000 C 0 0 0 0 0 0 -1.3300 -1.9900 0.0000 C 0 0 0 0 0 0 -3.0700 0.0100 0.0000 Br 0 0 0 0 0 0 0.8100 -2.7400 0.0000 C 0 0 0 0 0 0 1.7900 -2.9400 0.0000 C 0 0 0 0 0 0 2.1000 -3.8900 0.0000 C 0 0 0 0 0 0 3.0700 -4.0900 0.0000 C 0 0 0 0 0 0 2.0700 -0.9800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 15 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 8 10 1 0 12 13 1 0 12 25 2 0 13 14 1 0 13 21 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (1154) L360953 > (1154) C18H19BrN2O2S2 > (1154) 439.397125244141 > (1154) > (1154) 15 > (1154) B > (1154) 6 > (1154) MyriaScreenII > (1154) http://myriascreen.com/ > (1154) C1(=C2\C(N(C(C)C)C(S2)=S)=O)/C(N(CCCC)c2c1cc(cc2)Br)=O > (1154) 5-(5-bromo-1-butyl-2-oxobenzo[d]azolidin-3-ylidene)-3-(methylethyl)-2-thioxo-1 ,3-thiazolidin-4-one > (1154) 4 > (1154) 4 > (1154) 4 > (1154) -5.26555919647217 > (1154) 4.83947992324829 > (1154) 2 > (1154) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 0.1500 -0.3500 0.0000 C 0 0 0 0 0 0 0.4600 0.5900 0.0000 C 0 0 0 0 0 0 -0.1400 1.4000 0.0000 C 0 0 0 0 0 0 0.4500 2.2200 0.0000 N 0 0 0 0 0 0 1.4000 1.9200 0.0000 C 0 0 0 0 0 0 1.4100 0.9100 0.0000 S 0 0 0 0 0 0 2.2000 2.5100 0.0000 S 0 0 0 0 0 0 0.1300 3.1700 0.0000 C 0 0 0 0 0 0 -0.8500 3.3700 0.0000 C 0 0 0 0 0 0 -1.5800 2.6900 0.0000 O 0 0 0 0 0 0 -2.4500 3.1800 0.0000 C 0 0 0 0 0 0 -2.2500 4.1600 0.0000 C 0 0 0 0 0 0 -1.2600 4.2700 0.0000 C 0 0 0 0 0 0 -1.1400 1.3900 0.0000 O 0 0 0 0 0 0 0.7500 -1.1600 0.0000 C 0 0 0 0 0 0 0.1600 -1.9800 0.0000 N 0 0 0 0 0 0 -0.8000 -1.6800 0.0000 C 0 0 0 0 0 0 -0.8100 -0.6700 0.0000 C 0 0 0 0 0 0 -1.6700 -0.1700 0.0000 C 0 0 0 0 0 0 -2.5300 -0.6700 0.0000 C 0 0 0 0 0 0 -2.5300 -1.6800 0.0000 C 0 0 0 0 0 0 -1.6700 -2.1700 0.0000 C 0 0 0 0 0 0 -3.4000 -0.1800 0.0000 Br 0 0 0 0 0 0 0.4800 -2.9300 0.0000 C 0 0 0 0 0 0 1.4600 -3.1200 0.0000 C 0 0 0 0 0 0 1.7700 -4.0800 0.0000 C 0 0 0 0 0 0 2.7400 -4.2700 0.0000 C 0 0 0 0 0 0 3.4000 -3.5300 0.0000 C 0 0 0 0 0 0 1.7400 -1.1600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 18 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 14 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 1 0 15 29 2 0 16 17 1 0 16 24 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (1155) L361011 > (1155) C21H19BrN2O3S2 > (1155) 491.429534912109 > (1155) > (1155) 15 > (1155) C > (1155) 6 > (1155) MyriaScreenII > (1155) http://myriascreen.com/ > (1155) C1(=C2\C(N(Cc3occc3)C(S2)=S)=O)/C(N(CCCCC)c2c1cc(cc2)Br)=O > (1155) 5-(5-bromo-2-oxo-1-pentylbenzo[d]azolidin-3-ylidene)-3-(2-furylmethyl)-2-thiox o-1,3-thiazolidin-4-one > (1155) 5 > (1155) 4 > (1155) 6 > (1155) -5.70022678375244 > (1155) 5.54659128189087 > (1155) 3 > (1155) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.1500 0.1100 0.0000 C 0 0 0 0 0 0 0.4500 1.0500 0.0000 C 0 0 0 0 0 0 -0.1500 1.8600 0.0000 C 0 0 0 0 0 0 0.4400 2.6700 0.0000 N 0 0 0 0 0 0 1.4000 2.3700 0.0000 C 0 0 0 0 0 0 1.4000 1.3700 0.0000 S 0 0 0 0 0 0 2.2000 2.9600 0.0000 S 0 0 0 0 0 0 0.1200 3.6200 0.0000 C 0 0 0 0 0 0 -0.8500 3.8200 0.0000 C 0 0 0 0 0 0 -1.1500 1.8500 0.0000 O 0 0 0 0 0 0 0.7400 -0.7000 0.0000 C 0 0 0 0 0 0 0.1500 -1.5100 0.0000 N 0 0 0 0 0 0 -0.8000 -1.2100 0.0000 C 0 0 0 0 0 0 -0.8100 -0.2200 0.0000 C 0 0 0 0 0 0 -1.6800 0.2900 0.0000 C 0 0 0 0 0 0 -2.5400 -0.2200 0.0000 C 0 0 0 0 0 0 -2.5400 -1.2200 0.0000 C 0 0 0 0 0 0 -1.6800 -1.7100 0.0000 C 0 0 0 0 0 0 -3.4000 0.2800 0.0000 Br 0 0 0 0 0 0 0.4700 -2.4600 0.0000 C 0 0 0 0 0 0 1.4500 -2.6700 0.0000 C 0 0 0 0 0 0 1.7600 -3.6100 0.0000 C 0 0 0 0 0 0 2.7400 -3.8200 0.0000 C 0 0 0 0 0 0 3.4000 -3.0700 0.0000 C 0 0 0 0 0 0 1.7400 -0.7000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 11 1 0 1 14 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 11 12 1 0 11 25 2 0 12 13 1 0 12 20 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (1156) L361062 > (1156) C18H19BrN2O2S2 > (1156) 439.397125244141 > (1156) > (1156) 15 > (1156) D > (1156) 6 > (1156) MyriaScreenII > (1156) http://myriascreen.com/ > (1156) C1(=C2\C(N(CC)C(S2)=S)=O)/C(N(CCCCC)c2c1cc(cc2)Br)=O > (1156) 5-(5-bromo-2-oxo-1-pentylbenzo[d]azolidin-3-ylidene)-3-ethyl-2-thioxo-1,3-thia zolidin-4-one > (1156) 4 > (1156) 4 > (1156) 5 > (1156) -5.26601314544678 > (1156) 4.8399338722229 > (1156) 2 > (1156) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.1500 -0.3600 0.0000 C 0 0 0 0 0 0 0.4600 0.5800 0.0000 C 0 0 0 0 0 0 -0.1400 1.3900 0.0000 C 0 0 0 0 0 0 0.4500 2.2000 0.0000 N 0 0 0 0 0 0 1.4000 1.9000 0.0000 C 0 0 0 0 0 0 1.4100 0.8900 0.0000 S 0 0 0 0 0 0 2.1900 2.4900 0.0000 S 0 0 0 0 0 0 0.1300 3.1500 0.0000 C 0 0 0 0 0 0 -0.8500 3.3500 0.0000 C 0 0 0 0 0 0 -1.1700 4.2900 0.0000 C 0 0 0 0 0 0 -1.1400 1.3700 0.0000 O 0 0 0 0 0 0 0.7500 -1.1800 0.0000 C 0 0 0 0 0 0 0.1600 -1.9900 0.0000 N 0 0 0 0 0 0 -0.8000 -1.6900 0.0000 C 0 0 0 0 0 0 -0.8100 -0.6900 0.0000 C 0 0 0 0 0 0 -1.6700 -0.1800 0.0000 C 0 0 0 0 0 0 -2.5300 -0.6900 0.0000 C 0 0 0 0 0 0 -2.5300 -1.6900 0.0000 C 0 0 0 0 0 0 -1.6700 -2.1900 0.0000 C 0 0 0 0 0 0 -3.4000 -0.1900 0.0000 Br 0 0 0 0 0 0 0.4800 -2.9400 0.0000 C 0 0 0 0 0 0 1.4600 -3.1400 0.0000 C 0 0 0 0 0 0 1.7700 -4.0900 0.0000 C 0 0 0 0 0 0 2.7400 -4.2900 0.0000 C 0 0 0 0 0 0 3.4000 -3.5500 0.0000 C 0 0 0 0 0 0 1.7400 -1.1700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 15 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 2 0 12 13 1 0 12 26 2 0 13 14 1 0 13 21 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (1157) L361089 > (1157) C19H19BrN2O2S2 > (1157) 451.408142089844 > (1157) > (1157) 15 > (1157) E > (1157) 6 > (1157) MyriaScreenII > (1157) http://myriascreen.com/ > (1157) C1(=C2\C(N(CC=C)C(S2)=S)=O)/C(N(CCCCC)c2c1cc(cc2)Br)=O > (1157) 5-(5-bromo-2-oxo-1-pentylbenzo[d]azolidin-3-ylidene)-3-prop-2-enyl-2-thioxo-1, 3-thiazolidin-4-one > (1157) 4 > (1157) 4 > (1157) 6 > (1157) -5.42736196517944 > (1157) 5.14295721054077 > (1157) 2 > (1157) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.5500 0.0000 C 0 0 0 0 0 0 0.1300 -0.6500 0.0000 C 0 0 0 0 0 0 0.7900 0.1100 0.0000 C 0 0 0 0 0 0 1.7200 -0.3000 0.0000 N 0 0 0 0 0 0 1.6100 -1.3000 0.0000 C 0 0 0 0 0 0 0.6400 -1.5100 0.0000 S 0 0 0 0 0 0 2.3700 -1.9600 0.0000 S 0 0 0 0 0 0 2.5700 0.2200 0.0000 C 0 0 0 0 0 0 3.4900 -0.1600 0.0000 C 0 0 0 0 0 0 4.1500 0.5800 0.0000 C 0 0 0 0 0 0 3.6400 1.4400 0.0000 C 0 0 0 0 0 0 2.6500 1.2200 0.0000 C 0 0 0 0 0 0 0.5600 1.0800 0.0000 O 0 0 0 0 0 0 -1.5400 -1.3100 0.0000 C 0 0 0 0 0 0 -2.4600 -0.9200 0.0000 N 0 0 0 0 0 0 -2.3700 0.0800 0.0000 C 0 0 0 0 0 0 -1.3900 0.3000 0.0000 C 0 0 0 0 0 0 -1.1000 1.2500 0.0000 C 0 0 0 0 0 0 -1.7700 1.9900 0.0000 C 0 0 0 0 0 0 -2.7500 1.7600 0.0000 C 0 0 0 0 0 0 -3.0400 0.8100 0.0000 C 0 0 0 0 0 0 -1.4700 2.9400 0.0000 Br 0 0 0 0 0 0 -3.3100 -1.4300 0.0000 C 0 0 0 0 0 0 -3.2900 -2.4300 0.0000 C 0 0 0 0 0 0 -4.1500 -2.9400 0.0000 C 0 0 0 0 0 0 -1.3100 -2.2800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 14 1 0 1 17 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 13 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 11 12 1 0 14 15 1 0 14 26 2 0 15 16 1 0 15 23 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 23 24 1 0 24 25 1 0 M END > (1158) L361704 > (1158) C19H19BrN2O2S2 > (1158) 451.408142089844 > (1158) > (1158) 15 > (1158) F > (1158) 6 > (1158) MyriaScreenII > (1158) http://myriascreen.com/ > (1158) C1(=C2\C(N(C3CCCC3)C(S2)=S)=O)/C(N(CCC)c2c1cc(cc2)Br)=O > (1158) 5-(5-bromo-2-oxo-1-propylbenzo[d]azolin-3-ylidene)-3-cyclopentyl-2-thioxo-1,3- thiazolidin-4-one > (1158) 4 > (1158) 4 > (1158) 3 > (1158) -5.39871597290039 > (1158) 5.12648153305054 > (1158) 2 > (1158) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -1.2200 0.2600 0.0000 C 0 0 0 0 0 0 -1.2200 1.2600 0.0000 C 0 0 0 0 0 0 -2.0800 1.7700 0.0000 C 0 0 0 0 0 0 -2.9500 1.2700 0.0000 N 0 0 0 0 0 0 -2.9500 0.2600 0.0000 C 0 0 0 0 0 0 -2.0900 -0.2300 0.0000 N 0 0 0 0 0 0 -3.8200 -0.2300 0.0000 C 0 0 0 0 0 0 -4.6800 0.2600 0.0000 C 0 0 0 0 0 0 -4.6800 1.2700 0.0000 C 0 0 0 0 0 0 -3.8200 1.7800 0.0000 C 0 0 0 0 0 0 -2.0800 2.7800 0.0000 O 0 0 0 0 0 0 -0.3400 1.7700 0.0000 C 0 0 0 0 0 0 0.5200 1.2600 0.0000 C 0 0 0 0 0 0 0.5200 0.2500 0.0000 C 0 0 0 0 0 0 -0.3600 -0.2300 0.0000 N 0 0 0 0 0 0 -0.3600 -1.2400 0.0000 C 0 0 0 0 0 0 -1.2300 -1.7400 0.0000 C 0 0 0 0 0 0 -1.3400 -2.7400 0.0000 O 0 0 0 0 0 0 -2.3200 -2.9300 0.0000 C 0 0 0 0 0 0 -2.8200 -2.0700 0.0000 C 0 0 0 0 0 0 -2.1400 -1.3300 0.0000 C 0 0 0 0 0 0 1.3700 -0.2500 0.0000 N 0 0 0 0 0 0 1.3900 1.7500 0.0000 C 0 0 0 0 0 0 2.2400 1.2400 0.0000 N 0 0 0 0 0 0 3.1100 1.7400 0.0000 C 0 0 0 0 0 0 4.0100 1.3200 0.0000 C 0 0 0 0 0 0 4.6800 2.0600 0.0000 C 0 0 0 0 0 0 4.1900 2.9300 0.0000 C 0 0 0 0 0 0 3.2100 2.7300 0.0000 C 0 0 0 0 0 0 1.3900 2.7400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 21 1 0 18 19 1 0 19 20 1 0 20 21 1 0 23 24 1 0 23 30 2 0 24 25 1 0 25 26 1 0 25 29 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > (1159) L361852 > (1159) C22H25N5O3 > (1159) 407.472412109375 > (1159) > (1159) 15 > (1159) G > (1159) 6 > (1159) MyriaScreenII > (1159) http://myriascreen.com/ > (1159) c12c(c(=O)n3c(n2)cccc3)cc(c(n1CC1OCCC1)=N)C(NC1CCCC1)=O > (1159) N-cyclopentyl[2-imino-5-oxo-1-(oxolan-2-ylmethyl)(1,6-dihydropyridino[1,2-a]py ridino[2,3-d]pyrimidin-3-yl)]carboxamide > (1159) 8 > (1159) 4 > (1159) 4 > (1159) -4.48864269256592 > (1159) 2.35814595222473 > (1159) 3 > (1159) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -1.2900 0.2800 0.0000 C 0 0 0 0 0 0 -1.2900 1.2800 0.0000 C 0 0 0 0 0 0 -2.1600 1.7800 0.0000 C 0 0 0 0 0 0 -3.0300 1.2800 0.0000 N 0 0 0 0 0 0 -3.0400 0.2800 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2300 0.0000 N 0 0 0 0 0 0 -3.9000 -0.2200 0.0000 C 0 0 0 0 0 0 -4.7600 0.2800 0.0000 C 0 0 0 0 0 0 -4.7600 1.2800 0.0000 C 0 0 0 0 0 0 -3.9000 1.7900 0.0000 C 0 0 0 0 0 0 -2.1600 2.7900 0.0000 O 0 0 0 0 0 0 -0.4300 1.7800 0.0000 C 0 0 0 0 0 0 0.4400 1.2700 0.0000 C 0 0 0 0 0 0 0.4400 0.2700 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2300 0.0000 N 0 0 0 0 0 0 -0.4400 -1.2200 0.0000 C 0 0 0 0 0 0 -1.3100 -1.7200 0.0000 C 0 0 0 0 0 0 -1.3200 -2.7200 0.0000 C 0 0 0 0 0 0 -0.4600 -3.2300 0.0000 O 0 0 0 0 0 0 0.4100 -2.7300 0.0000 C 0 0 0 0 0 0 1.3000 -0.2400 0.0000 N 0 0 0 0 0 0 1.3000 1.7600 0.0000 C 0 0 0 0 0 0 2.1600 1.2600 0.0000 N 0 0 0 0 0 0 3.0200 1.7500 0.0000 C 0 0 0 0 0 0 3.8800 1.2400 0.0000 C 0 0 0 0 0 0 4.7500 1.7200 0.0000 C 0 0 0 0 0 0 4.7600 2.7200 0.0000 C 0 0 0 0 0 0 3.9000 3.2300 0.0000 C 0 0 0 0 0 0 3.0300 2.7400 0.0000 C 0 0 0 0 0 0 1.3100 2.7600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 22 1 0 14 15 1 0 14 21 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 22 23 1 0 22 30 2 0 23 24 1 0 24 25 1 0 24 29 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > (1160) L361887 > (1160) C22H27N5O3 > (1160) 409.48828125 > (1160) > (1160) 15 > (1160) H > (1160) 6 > (1160) MyriaScreenII > (1160) http://myriascreen.com/ > (1160) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CCCOC)=N)C(NC1CCCCC1)=O > (1160) N-cyclohexyl[2-imino-1-(3-methoxypropyl)-5-oxo(1,6-dihydropyridino[1,2-a]pyrid ino[2,3-d]pyrimidin-3-yl)]carboxamide > (1160) 8 > (1160) 4 > (1160) 6 > (1160) -4.59051752090454 > (1160) 2.58733868598938 > (1160) 3 > (1160) 2 $$$$ 12131116032D http://www.chemnavigator.com 35 38 0 0 0 0 0 0 0 0999 V2000 -2.1200 -2.5800 0.0000 C 0 0 0 0 0 0 -2.7100 -3.4000 0.0000 C 0 0 0 0 0 0 -3.6500 -3.0900 0.0000 C 0 0 0 0 0 0 -3.6500 -2.0900 0.0000 C 0 0 0 0 0 0 -2.7100 -1.7800 0.0000 C 0 0 0 0 0 0 -2.4000 -0.8300 0.0000 O 0 0 0 0 0 0 -4.5100 -1.5800 0.0000 C 0 0 0 0 0 0 -5.3900 -2.0900 0.0000 C 0 0 0 0 0 0 -5.3900 -3.0900 0.0000 C 0 0 0 0 0 0 -4.5100 -3.5900 0.0000 C 0 0 0 0 0 0 -2.4000 -4.3500 0.0000 O 0 0 0 0 0 0 -1.1300 -2.5800 0.0000 C 0 0 0 0 0 0 -0.6300 -1.7200 0.0000 C 0 0 0 0 0 0 -1.1300 -0.8600 0.0000 C 0 0 0 0 0 0 -0.6300 0.0100 0.0000 C 0 0 0 0 0 0 0.3700 0.0100 0.0000 C 0 0 0 0 0 0 0.8800 0.8700 0.0000 O 0 0 0 0 0 0 1.8800 0.8700 0.0000 C 0 0 0 0 0 0 2.3800 1.7300 0.0000 C 0 0 0 0 0 0 1.8800 2.6100 0.0000 C 0 0 0 0 0 0 2.3800 3.4700 0.0000 C 0 0 0 0 0 0 3.3800 3.4700 0.0000 C 0 0 0 0 0 0 3.8900 2.6000 0.0000 C 0 0 0 0 0 0 3.3700 1.7300 0.0000 C 0 0 0 0 0 0 4.8900 2.6000 0.0000 O 0 0 0 0 0 0 5.3800 1.7200 0.0000 C 0 0 0 0 0 0 3.8900 4.3500 0.0000 O 0 0 0 0 0 0 3.3900 5.2200 0.0000 C 0 0 0 0 0 0 1.8700 4.3300 0.0000 O 0 0 0 0 0 0 2.3600 5.1900 0.0000 C 0 0 0 0 0 0 2.3800 0.0200 0.0000 O 0 0 0 0 0 0 0.8700 -0.8600 0.0000 C 0 0 0 0 0 0 0.3700 -1.7200 0.0000 C 0 0 0 0 0 0 -1.1400 0.8700 0.0000 O 0 0 0 0 0 0 -2.1400 0.8700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 2 0 2 3 1 0 2 11 2 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 13 14 1 0 13 33 2 0 14 15 2 0 15 16 1 0 15 34 1 0 16 17 1 0 16 32 2 0 17 18 1 0 18 19 1 0 18 31 2 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 21 29 1 0 22 23 2 0 22 27 1 0 23 24 1 0 23 25 1 0 25 26 1 0 27 28 1 0 29 30 1 0 32 33 1 0 34 35 1 0 M END > (1161) ST026808 > (1161) C27H22O8 > (1161) 474.466888427734 > (1161) > (1161) 15 > (1161) A > (1161) 7 > (1161) MyriaScreenII > (1161) http://myriascreen.com/ > (1161) C1(/C(c2ccccc2C1=O)=O)=C\c1cc(OC)c(OC(c2cc(OC)c(c(c2)OC)OC)=O)cc1 > (1161) 4-[(1,3-dioxocyclopenta[3,4-a]benzen-2-ylidene)methyl]-2-methoxyphenyl 3,4,5-t rimethoxybenzoate > (1161) 8 > (1161) 4 > (1161) 6 > (1161) -5.36241340637207 > (1161) 4.18139505386353 > (1161) 8 > (1161) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.2900 1.7500 0.0000 C 0 0 0 0 0 0 1.2900 0.7400 0.0000 C 0 0 0 0 0 0 0.4200 0.2500 0.0000 C 0 0 0 0 0 0 -0.4400 0.7400 0.0000 C 0 0 0 0 0 0 -0.4400 1.7500 0.0000 C 0 0 0 0 0 0 0.4200 2.2400 0.0000 N 0 0 0 0 0 0 -1.3000 2.2400 0.0000 C 0 0 0 0 0 0 -2.1600 1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 2.2400 0.0000 C 0 0 0 0 0 0 -3.0300 3.2500 0.0000 C 0 0 0 0 0 0 -2.1600 3.7500 0.0000 C 0 0 0 0 0 0 -1.3000 3.2500 0.0000 C 0 0 0 0 0 0 0.4200 -0.7500 0.0000 C 0 0 0 0 0 0 1.2800 -1.2500 0.0000 C 0 0 0 0 0 0 1.2800 -2.2500 0.0000 C 0 0 0 0 0 0 0.4200 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4400 -2.2600 0.0000 C 0 0 0 0 0 0 -0.4400 -1.2500 0.0000 C 0 0 0 0 0 0 0.4200 -3.7500 0.0000 C 0 0 0 0 0 0 2.1600 0.2400 0.0000 C 0 0 0 0 0 0 3.0300 -0.2700 0.0000 N 0 0 0 0 0 0 2.1600 2.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 2 0 2 3 1 0 2 20 1 0 3 4 1 0 3 13 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 20 21 3 0 M END > (1162) ST026817 > (1162) C19H16N2O > (1162) 288.348907470703 > (1162) > (1162) 15 > (1162) B > (1162) 7 > (1162) MyriaScreenII > (1162) http://myriascreen.com/ > (1162) C1(C(C(c2ccc(cc2)C)C=C(N1)c1ccccc1)C#N)=O > (1162) 4-(4-methylphenyl)-2-oxo-6-phenyl-1,3,4-trihydropyridine-3-carbonitrile > (1162) 3 > (1162) 4 > (1162) 0 > (1162) -4.68773031234741 > (1162) 4.53813314437866 > (1162) 1 > (1162) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.4800 0.0000 C 0 0 0 0 0 0 -0.4300 -2.4800 0.0000 C 0 0 0 0 0 0 0.4300 -3.0100 0.0000 C 0 0 0 0 0 0 -1.3000 -2.9800 0.0000 N 0 0 0 0 0 0 -2.1600 -2.4800 0.0000 C 0 0 0 0 0 0 -3.0300 -3.0100 0.0000 S 0 0 0 0 0 0 -2.1600 -1.4800 0.0000 N 0 0 0 0 0 0 -1.3000 -0.9800 0.0000 C 0 0 0 0 0 0 -1.2600 0.0200 0.0000 C 0 0 0 0 0 0 -2.1300 0.5200 0.0000 C 0 0 0 0 0 0 -2.1600 1.5100 0.0000 C 0 0 0 0 0 0 -1.2600 2.0100 0.0000 C 0 0 0 0 0 0 -0.4300 1.5100 0.0000 C 0 0 0 0 0 0 -0.4300 0.5200 0.0000 C 0 0 0 0 0 0 -1.2300 3.0100 0.0000 O 0 0 0 0 0 0 0.4300 -0.9500 0.0000 C 0 0 0 0 0 0 1.3000 -1.4500 0.0000 O 0 0 0 0 0 0 2.1600 -0.9500 0.0000 C 0 0 0 0 0 0 3.0300 -1.4500 0.0000 C 0 0 0 0 0 0 0.4300 0.0500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 8 1 0 1 16 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 1 0 M END > (1163) ST026945 > (1163) C14H16N2O3S > (1163) 292.358734130859 > (1163) > (1163) 15 > (1163) C > (1163) 7 > (1163) MyriaScreenII > (1163) http://myriascreen.com/ > (1163) C1(=C(NC(NC1c1ccc(cc1)O)=S)C)C(=O)OCC > (1163) ethyl 6-(4-hydroxyphenyl)-4-methyl-2-thioxo-1,3,6-trihydropyrimidine-5-carboxy late > (1163) 5 > (1163) 4 > (1163) 4 > (1163) -3.79304027557373 > (1163) 2.62076091766357 > (1163) 3 > (1163) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 2.9900 3.3200 0.0000 C 0 0 0 0 0 0 3.7300 2.6700 0.0000 O 0 0 0 0 0 0 3.5200 1.6900 0.0000 C 0 0 0 0 0 0 2.5800 1.3800 0.0000 C 0 0 0 0 0 0 2.3600 0.4000 0.0000 C 0 0 0 0 0 0 3.0900 -0.2900 0.0000 C 0 0 0 0 0 0 4.0500 0.0300 0.0000 C 0 0 0 0 0 0 4.2600 1.0000 0.0000 C 0 0 0 0 0 0 2.8600 -1.2500 0.0000 N 0 0 0 0 0 0 1.9100 -1.5300 0.0000 C 0 0 0 0 0 0 1.1000 -0.9400 0.0000 C 0 0 0 0 0 0 1.1000 0.0800 0.0000 O 0 0 0 0 0 0 0.3000 -1.5200 0.0000 N 0 0 0 0 0 0 0.6100 -2.4800 0.0000 C 0 0 0 0 0 0 1.6000 -2.4700 0.0000 C 0 0 0 0 0 0 0.0400 -3.3200 0.0000 O 0 0 0 0 0 0 -0.6400 -1.1800 0.0000 C 0 0 0 0 0 0 -1.4200 -1.8300 0.0000 C 0 0 0 0 0 0 -2.3700 -1.4800 0.0000 C 0 0 0 0 0 0 -2.5700 -0.5000 0.0000 C 0 0 0 0 0 0 -3.5100 -0.1700 0.0000 C 0 0 0 0 0 0 -3.6000 0.7900 0.0000 O 0 0 0 0 0 0 -4.2600 -0.8300 0.0000 O 0 0 0 0 0 0 -1.7800 0.1300 0.0000 C 0 0 0 0 0 0 -0.8300 -0.2000 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 14 16 2 0 17 18 1 0 17 25 2 0 18 19 2 0 19 20 1 0 20 21 1 0 20 24 2 0 21 22 1 0 21 23 2 0 24 25 1 0 M END > (1164) ST026954 > (1164) C18H16N2O5 > (1164) 340.335510253906 > (1164) > (1164) 15 > (1164) D > (1164) 7 > (1164) MyriaScreenII > (1164) http://myriascreen.com/ > (1164) COc1ccc(NC2C(N(C(C2)=O)c2ccc(C(=O)O)cc2)=O)cc1 > (1164) 4-{3-[(4-methoxyphenyl)amino]-2,5-dioxoazolidinyl}benzoic acid > (1164) 7 > (1164) 4 > (1164) 2 > (1164) -3.46863198280334 > (1164) 0.496728092432022 > (1164) 5 > (1164) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.6100 -0.3800 0.0000 C 0 0 0 0 0 0 -1.2000 -1.2000 0.0000 O 0 0 0 0 0 0 -2.1500 -0.8900 0.0000 C 0 0 0 0 0 0 -2.1600 0.1200 0.0000 C 0 0 0 0 0 0 -1.2000 0.4400 0.0000 C 0 0 0 0 0 0 -0.8900 1.3900 0.0000 C 0 0 0 0 0 0 -3.0200 0.6200 0.0000 C 0 0 0 0 0 0 -3.8800 0.1200 0.0000 C 0 0 0 0 0 0 -3.8800 -0.8900 0.0000 C 0 0 0 0 0 0 -3.0200 -1.3900 0.0000 C 0 0 0 0 0 0 0.3900 -0.3800 0.0000 C 0 0 0 0 0 0 0.8900 0.4900 0.0000 N 0 0 0 0 0 0 1.8900 0.4900 0.0000 C 0 0 0 0 0 0 2.3900 -0.3700 0.0000 C 0 0 0 0 0 0 3.3800 -0.3700 0.0000 C 0 0 0 0 0 0 3.8800 -1.2400 0.0000 I 0 0 0 0 0 0 3.8800 0.4900 0.0000 C 0 0 0 0 0 0 3.3800 1.3600 0.0000 C 0 0 0 0 0 0 2.3800 1.3500 0.0000 C 0 0 0 0 0 0 0.8900 -1.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 11 1 0 2 3 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 2 0 13 19 1 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 M END > (1165) ST027050 > (1165) C16H12INO2 > (1165) 377.181304931641 > (1165) > (1165) 15 > (1165) E > (1165) 7 > (1165) MyriaScreenII > (1165) http://myriascreen.com/ > (1165) c1(oc2ccccc2c1C)C(Nc1cc(I)ccc1)=O > (1165) N-(3-iodophenyl)(3-methylbenzo[d]furan-2-yl)carboxamide > (1165) 3 > (1165) 4 > (1165) 1 > (1165) -4.89935255050659 > (1165) 5.26584148406982 > (1165) 2 > (1165) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.6500 0.2700 0.0000 C 0 0 0 0 0 0 -1.6400 0.3300 0.0000 C 0 0 0 0 0 0 -1.8700 1.3300 0.0000 C 0 0 0 0 0 0 -1.0000 1.8700 0.0000 C 0 0 0 0 0 0 -1.0200 2.8800 0.0000 C 0 0 0 0 0 0 -1.8800 3.3600 0.0000 C 0 0 0 0 0 0 -2.7600 2.8300 0.0000 C 0 0 0 0 0 0 -2.7400 1.8400 0.0000 C 0 0 0 0 0 0 -1.8400 4.3600 0.0000 C 0 0 0 0 0 0 -2.6700 4.9000 0.0000 C 0 0 0 0 0 0 -0.2500 1.1600 0.0000 S 0 0 0 0 0 0 -2.2700 -0.4300 0.0000 C 0 0 0 0 0 0 -2.8800 -1.1900 0.0000 N 0 0 0 0 0 0 -0.1500 -0.5800 0.0000 N 0 0 0 0 0 0 0.8400 -0.5800 0.0000 C 0 0 0 0 0 0 1.3600 -1.4400 0.0000 C 0 0 0 0 0 0 0.8800 -2.3300 0.0000 C 0 0 0 0 0 0 1.3900 -3.1700 0.0000 C 0 0 0 0 0 0 0.8800 -4.0500 0.0000 C 0 0 0 0 0 0 1.3800 -4.8800 0.0000 C 0 0 0 0 0 0 2.4100 -4.9000 0.0000 C 0 0 0 0 0 0 2.8800 -4.0100 0.0000 C 0 0 0 0 0 0 2.3700 -3.1500 0.0000 C 0 0 0 0 0 0 1.3400 0.2800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 11 1 0 1 14 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 6 9 1 0 7 8 1 0 9 10 1 0 12 13 3 0 14 15 1 0 15 16 1 0 15 24 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (1166) ST027176 > (1166) C20H20N2OS > (1166) 336.457672119141 > (1166) > (1166) 15 > (1166) F > (1166) 7 > (1166) MyriaScreenII > (1166) http://myriascreen.com/ > (1166) c1(c(c2CCC(Cc2s1)CC)C#N)NC(/C=C\c1ccccc1)=O > (1166) (2E)-N-(3-cyano-6-ethyl(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))-3-phenylprop -2-enamide > (1166) 3 > (1166) 4 > (1166) 2 > (1166) -5.23241996765137 > (1166) 5.65469980239868 > (1166) 1 > (1166) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -1.4100 -1.3600 0.0000 C 0 0 0 0 0 0 -2.3500 -1.2800 0.0000 C 0 0 0 0 0 0 -2.6100 -0.2800 0.0000 C 0 0 0 0 0 0 -1.8400 0.2100 0.0000 C 0 0 0 0 0 0 -1.8400 1.1500 0.0000 C 0 0 0 0 0 0 -2.6700 1.6500 0.0000 C 0 0 0 0 0 0 -2.6200 2.7000 0.0000 C 0 0 0 0 0 0 -3.6700 2.8200 0.0000 C 0 0 0 0 0 0 -1.6900 2.6400 0.0000 C 0 0 0 0 0 0 -2.4900 3.7500 0.0000 C 0 0 0 0 0 0 -3.5900 1.1100 0.0000 C 0 0 0 0 0 0 -3.5000 0.1300 0.0000 C 0 0 0 0 0 0 -1.0300 -0.4200 0.0000 S 0 0 0 0 0 0 -2.9900 -2.1100 0.0000 C 0 0 0 0 0 0 -2.5600 -3.0300 0.0000 N 0 0 0 0 0 0 -3.9900 -2.0300 0.0000 O 0 0 0 0 0 0 -0.8400 -2.2500 0.0000 N 0 0 0 0 0 0 0.1700 -2.2500 0.0000 C 0 0 0 0 0 0 0.7000 -3.1400 0.0000 C 0 0 0 0 0 0 1.7200 -3.1800 0.0000 C 0 0 0 0 0 0 2.3600 -2.4400 0.0000 C 0 0 0 0 0 0 2.0500 -1.5000 0.0000 C 0 0 0 0 0 0 2.6700 -0.7400 0.0000 C 0 0 0 0 0 0 3.6500 -0.9000 0.0000 C 0 0 0 0 0 0 3.9900 -1.8500 0.0000 C 0 0 0 0 0 0 3.3500 -2.5900 0.0000 C 0 0 0 0 0 0 1.0900 -1.3000 0.0000 Cl 0 0 0 0 0 0 1.9100 -4.1700 0.0000 N 0 0 0 0 0 0 1.0500 -4.6700 0.0000 O 0 0 0 0 0 0 0.3300 -4.0000 0.0000 C 0 0 0 0 0 0 -0.6400 -4.2500 0.0000 C 0 0 0 0 0 0 0.6400 -1.3600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 13 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 7 9 1 0 7 10 1 0 11 12 1 0 14 15 1 0 14 16 2 0 17 18 1 0 18 19 1 0 18 32 2 0 19 20 1 0 19 30 2 0 20 21 1 0 20 28 2 0 21 22 1 0 21 26 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 28 29 1 0 29 30 1 0 30 31 1 0 M END > (1167) ST027208 > (1167) C24H26ClN3O3S > (1167) 472.007568359375 > (1167) > (1167) 15 > (1167) G > (1167) 7 > (1167) MyriaScreenII > (1167) http://myriascreen.com/ > (1167) c1(c(c2CCC(Cc2s1)C(C)(C)C)C(=O)N)NC(c1c(noc1C)c1c(Cl)cccc1)=O > (1167) 6-(tert-butyl)-2-{[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonylamino}-4,5 ,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide > (1167) 6 > (1167) 3 > (1167) 3 > (1167) -5.6829080581665 > (1167) 6.01043748855591 > (1167) 3 > (1167) 3 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 1.2300 -0.8800 0.0000 C 0 0 0 0 0 0 0.8400 -1.7800 0.0000 C 0 0 0 0 0 0 1.6000 -2.4400 0.0000 C 0 0 0 0 0 0 2.4400 -1.9400 0.0000 C 0 0 0 0 0 0 3.3100 -2.4300 0.0000 C 0 0 0 0 0 0 3.3300 -3.4100 0.0000 C 0 0 0 0 0 0 4.2000 -3.8800 0.0000 C 0 0 0 0 0 0 2.4700 -3.9300 0.0000 C 0 0 0 0 0 0 1.6100 -3.4300 0.0000 C 0 0 0 0 0 0 2.2000 -0.9700 0.0000 S 0 0 0 0 0 0 -0.1700 -1.9900 0.0000 Cl 0 0 0 0 0 0 0.7200 0.0000 0.0000 C 0 0 0 0 0 0 1.2300 0.8600 0.0000 O 0 0 0 0 0 0 -0.2800 0.0000 0.0000 N 0 0 0 0 0 0 -0.8100 0.8800 0.0000 C 0 0 0 0 0 0 -1.7600 0.9500 0.0000 C 0 0 0 0 0 0 -2.0000 1.9100 0.0000 C 0 0 0 0 0 0 -1.1500 2.4500 0.0000 C 0 0 0 0 0 0 -1.1700 3.4400 0.0000 C 0 0 0 0 0 0 -2.0200 3.9300 0.0000 C 0 0 0 0 0 0 -2.9100 3.4100 0.0000 C 0 0 0 0 0 0 -2.8700 2.4100 0.0000 C 0 0 0 0 0 0 -0.4000 1.7900 0.0000 S 0 0 0 0 0 0 -2.4100 0.2100 0.0000 C 0 0 0 0 0 0 -3.3700 0.4000 0.0000 O 0 0 0 0 0 0 -4.2000 -0.3300 0.0000 C 0 0 0 0 0 0 -2.0900 -0.7400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 10 1 0 1 12 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 10 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 15 23 1 0 16 17 1 0 16 24 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 24 25 1 0 24 27 2 0 25 26 1 0 M END > (1168) ST027250 > (1168) C20H18ClNO3S2 > (1168) 419.952545166016 > (1168) > (1168) 15 > (1168) H > (1168) 7 > (1168) MyriaScreenII > (1168) http://myriascreen.com/ > (1168) c1(sc2cc(C)ccc2c1Cl)C(Nc1c(c2CCCCc2s1)C(=O)OC)=O > (1168) methyl 2-[(3-chloro-6-methylbenzo[b]thiophen-2-yl)carbonylamino]-4,5,6,7-tetra hydrobenzo[b]thiophene-3-carboxylate > (1168) 4 > (1168) 3 > (1168) 3 > (1168) -5.78090476989746 > (1168) 6.63174533843994 > (1168) 3 > (1168) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -0.4400 1.2300 0.0000 C 0 0 0 0 0 0 -0.1000 2.1800 0.0000 C 0 0 0 0 0 0 0.9100 2.4700 0.0000 O 0 0 0 0 0 0 -0.9000 2.8000 0.0000 N 0 0 0 0 0 0 -0.9200 3.8200 0.0000 C 0 0 0 0 0 0 -0.0400 4.3600 0.0000 C 0 0 0 0 0 0 -0.0600 5.3700 0.0000 C 0 0 0 0 0 0 -0.9600 5.8500 0.0000 C 0 0 0 0 0 0 -1.8400 5.3200 0.0000 C 0 0 0 0 0 0 -1.8100 4.3100 0.0000 C 0 0 0 0 0 0 -1.7200 2.2000 0.0000 N 0 0 0 0 0 0 -1.4300 1.2100 0.0000 C 0 0 0 0 0 0 -2.0100 0.3900 0.0000 C 0 0 0 0 0 0 -2.7200 2.5300 0.0000 C 0 0 0 0 0 0 0.1700 0.3600 0.0000 N 0 0 0 0 0 0 1.1900 0.3600 0.0000 C 0 0 0 0 0 0 1.6500 -0.5200 0.0000 C 0 0 0 0 0 0 2.6300 -0.5600 0.0000 C 0 0 0 0 0 0 3.1100 -1.4200 0.0000 C 0 0 0 0 0 0 4.0800 -1.4500 0.0000 C 0 0 0 0 0 0 4.6200 -0.6100 0.0000 C 0 0 0 0 0 0 4.1200 0.2400 0.0000 C 0 0 0 0 0 0 3.1500 0.2600 0.0000 C 0 0 0 0 0 0 1.1400 -1.3500 0.0000 S 0 0 0 0 0 0 1.6000 -2.2000 0.0000 C 0 0 0 0 0 0 2.5600 -2.2400 0.0000 C 0 0 0 0 0 0 3.0300 -3.0900 0.0000 C 0 0 0 0 0 0 2.5100 -3.9200 0.0000 C 0 0 0 0 0 0 1.5600 -3.8800 0.0000 C 0 0 0 0 0 0 1.1000 -3.0300 0.0000 C 0 0 0 0 0 0 1.7000 1.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 15 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 11 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 14 1 0 12 13 1 0 15 16 1 0 16 17 1 0 16 31 2 0 17 18 1 0 17 24 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 25 1 0 25 26 1 0 25 30 2 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 M END > (1169) ST027258 > (1169) C25H23N3O2S > (1169) 429.542633056641 > (1169) > (1169) 15 > (1169) A > (1169) 8 > (1169) MyriaScreenII > (1169) http://myriascreen.com/ > (1169) c1(c(n(c2ccccc2)n(c1C)C)=O)NC(C(Sc1ccccc1)c1ccccc1)=O > (1169) N-(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))-2-phenyl-2-phenylthioacetami de > (1169) 5 > (1169) 4 > (1169) 2 > (1169) -5.7930760383606 > (1169) 5.89339303970337 > (1169) 2 > (1169) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 31 0 0 0 0 0 0 0 0999 V2000 5.1800 2.5200 0.0000 C 0 0 0 0 0 0 5.1600 1.5300 0.0000 C 0 0 0 0 0 0 4.2800 1.0400 0.0000 C 0 0 0 0 0 0 3.4100 1.5500 0.0000 C 0 0 0 0 0 0 3.4300 2.5400 0.0000 C 0 0 0 0 0 0 2.4600 2.8600 0.0000 C 0 0 0 0 0 0 1.8700 2.0700 0.0000 C 0 0 0 0 0 0 0.8600 2.0800 0.0000 C 0 0 0 0 0 0 0.3600 2.9400 0.0000 O 0 0 0 0 0 0 0.3300 1.3700 0.0000 N 0 0 0 0 0 0 -0.6800 1.4700 0.0000 C 0 0 0 0 0 0 -1.1000 2.3600 0.0000 C 0 0 0 0 0 0 -2.0900 2.4700 0.0000 C 0 0 0 0 0 0 -2.6800 1.6700 0.0000 C 0 0 0 0 0 0 -2.2800 0.7500 0.0000 C 0 0 0 0 0 0 -2.8700 -0.0700 0.0000 C 0 0 0 0 0 0 -3.8800 -0.0800 0.0000 O 0 0 0 0 0 0 -4.1700 -1.0300 0.0000 C 0 0 0 0 0 0 -3.3600 -1.6300 0.0000 C 0 0 0 0 0 0 -3.4700 -2.6200 0.0000 N 0 0 0 0 0 0 -4.3700 -3.0400 0.0000 C 0 0 0 0 0 0 -5.1800 -2.4500 0.0000 C 0 0 0 0 0 0 -5.0800 -1.4400 0.0000 C 0 0 0 0 0 0 -2.5500 -1.0200 0.0000 N 0 0 0 0 0 0 -1.2700 0.6400 0.0000 C 0 0 0 0 0 0 2.4400 1.2500 0.0000 O 0 0 0 0 0 0 4.3000 3.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 27 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 26 1 0 5 6 1 0 5 27 1 0 6 7 2 0 7 8 1 0 7 26 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 25 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 25 1 0 16 17 1 0 16 24 2 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 24 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (1170) ST027267 > (1170) C21H13N3O3 > (1170) 355.352630615234 > (1170) > (1170) 15 > (1170) B > (1170) 8 > (1170) MyriaScreenII > (1170) http://myriascreen.com/ > (1170) c1cc2cc(C(Nc3cc(c4nc5c(cccn5)o4)ccc3)=O)oc2cc1 > (1170) benzo[d]furan-2-yl-N-(3-(1,3-oxazolo[4,5-b]pyridin-2-yl)phenyl)carboxamide > (1170) 6 > (1170) 4 > (1170) 2 > (1170) -4.71624088287354 > (1170) 3.68347525596619 > (1170) 3 > (1170) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 5.1900 -1.6100 0.0000 C 0 0 0 0 0 0 4.3000 -2.0900 0.0000 C 0 0 0 0 0 0 3.4500 -1.5300 0.0000 C 0 0 0 0 0 0 3.4800 -0.5200 0.0000 C 0 0 0 0 0 0 4.4100 -0.0600 0.0000 C 0 0 0 0 0 0 5.2500 -0.6100 0.0000 C 0 0 0 0 0 0 6.1600 -0.1700 0.0000 Br 0 0 0 0 0 0 2.6300 0.0200 0.0000 N 0 0 0 0 0 0 1.7500 -0.4300 0.0000 C 0 0 0 0 0 0 0.9000 0.0900 0.0000 C 0 0 0 0 0 0 0.8400 1.0900 0.0000 C 0 0 0 0 0 0 -0.1500 1.3200 0.0000 C 0 0 0 0 0 0 -0.6800 0.4300 0.0000 N 0 0 0 0 0 0 -1.6600 0.4300 0.0000 C 0 0 0 0 0 0 -2.1200 -0.4400 0.0000 O 0 0 0 0 0 0 -2.2000 1.2900 0.0000 N 0 0 0 0 0 0 -3.1900 1.2600 0.0000 C 0 0 0 0 0 0 -3.6200 0.4000 0.0000 C 0 0 0 0 0 0 -4.6400 0.3400 0.0000 C 0 0 0 0 0 0 -5.1800 1.1500 0.0000 C 0 0 0 0 0 0 -4.7500 2.0300 0.0000 C 0 0 0 0 0 0 -3.7600 2.0900 0.0000 C 0 0 0 0 0 0 -6.1600 1.0900 0.0000 Cl 0 0 0 0 0 0 0.0100 -0.2900 0.0000 N 0 0 0 0 0 0 1.7300 -1.4400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 9 25 2 0 10 11 1 0 10 24 2 0 11 12 2 0 12 13 1 0 13 14 1 0 13 24 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 M END > (1171) ST027286 > (1171) C17H12BrClN4O2 > (1171) 419.664733886719 > (1171) > (1171) 15 > (1171) C > (1171) 8 > (1171) MyriaScreenII > (1171) http://myriascreen.com/ > (1171) c1ccc(NC(c2nn(C(Nc3ccc(Cl)cc3)=O)cc2)=O)cc1Br > (1171) {3-[N-(3-bromophenyl)carbamoyl]pyrazolyl}-N-(4-chlorophenyl)carboxamide > (1171) 6 > (1171) 4 > (1171) 1 > (1171) -4.7857518196106 > (1171) 4.48834896087646 > (1171) 2 > (1171) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.6800 0.5200 0.0000 N 0 0 0 0 0 0 -0.8400 1.0100 0.0000 C 0 0 0 0 0 0 -0.8400 1.9800 0.0000 C 0 0 0 0 0 0 -2.5200 1.9800 0.0000 C 0 0 0 0 0 0 -2.5200 1.0100 0.0000 C 0 0 0 0 0 0 -3.3500 0.5200 0.0000 C 0 0 0 0 0 0 -4.1900 1.0000 0.0000 C 0 0 0 0 0 0 -4.1900 1.9800 0.0000 C 0 0 0 0 0 0 -3.3500 2.4600 0.0000 C 0 0 0 0 0 0 -1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8300 -0.9800 0.0000 C 0 0 0 0 0 0 0.0300 -0.4800 0.0000 N 0 0 0 0 0 0 0.9200 -0.9700 0.0000 C 0 0 0 0 0 0 1.7600 -0.4800 0.0000 C 0 0 0 0 0 0 2.6600 -0.9600 0.0000 C 0 0 0 0 0 0 3.4600 -0.4300 0.0000 C 0 0 0 0 0 0 4.1600 0.1400 0.0000 F 0 0 0 0 0 0 3.4600 0.4400 0.0000 F 0 0 0 0 0 0 4.1900 -0.8700 0.0000 F 0 0 0 0 0 0 2.6500 -1.9600 0.0000 C 0 0 0 0 0 0 1.7700 -2.4600 0.0000 C 0 0 0 0 0 0 0.9100 -1.9800 0.0000 C 0 0 0 0 0 0 -0.8300 -1.9800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 11 23 2 0 12 13 1 0 13 14 1 0 13 22 2 0 14 15 2 0 15 16 1 0 15 20 1 0 16 17 1 0 16 18 1 0 16 19 1 0 20 21 2 0 21 22 1 0 M END > (1172) ST027320 > (1172) C17H13F3N2O > (1172) 318.298309326172 > (1172) > (1172) 15 > (1172) D > (1172) 8 > (1172) MyriaScreenII > (1172) http://myriascreen.com/ > (1172) n1(ccc2c1cccc2)CC(Nc1cc(C(F)(F)F)ccc1)=O > (1172) 2-indolyl-N-[3-(trifluoromethyl)phenyl]acetamide > (1172) 3 > (1172) 4 > (1172) 2 > (1172) -4.70728635787964 > (1172) 4.79313707351685 > (1172) 1 > (1172) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 3.4600 -0.2500 0.0000 N 0 0 0 0 0 0 4.3300 0.2500 0.0000 C 0 0 0 0 0 0 5.1900 -0.2600 0.0000 N 0 0 0 0 0 0 6.0600 0.2400 0.0000 C 0 0 0 0 0 0 6.0700 1.2400 0.0000 C 0 0 0 0 0 0 5.2000 1.7400 0.0000 C 0 0 0 0 0 0 4.3300 1.2400 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 2.5900 -1.7400 0.0000 C 0 0 0 0 0 0 1.7300 -1.2400 0.0000 N 0 0 0 0 0 0 0.8700 -1.7400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2400 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7400 0.0000 N 0 0 0 0 0 0 -1.7400 -1.2400 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5900 0.2600 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2400 0.0000 C 0 0 0 0 0 0 -4.3300 0.2600 0.0000 O 0 0 0 0 0 0 -5.2000 -0.2400 0.0000 C 0 0 0 0 0 0 -6.0600 0.2600 0.0000 F 0 0 0 0 0 0 -5.1900 -1.2400 0.0000 F 0 0 0 0 0 0 -6.0700 -0.7400 0.0000 F 0 0 0 0 0 0 -3.4600 -1.2400 0.0000 C 0 0 0 0 0 0 -2.5900 -1.7400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 O 0 0 0 0 0 0 1.7300 -0.2400 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 27 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 26 1 0 11 12 1 0 12 13 1 0 12 25 2 0 13 14 1 0 14 15 2 0 14 24 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 23 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 23 24 2 0 26 27 1 0 M END > (1173) ST027358 > (1173) C18H19F3N4O2 > (1173) 380.369842529297 > (1173) > (1173) 15 > (1173) E > (1173) 8 > (1173) MyriaScreenII > (1173) http://myriascreen.com/ > (1173) N1(c2ncccc2)CCN(CC1)CC(Nc1ccc(OC(F)(F)F)cc1)=O > (1173) 2-(4-(2-pyridyl)piperazinyl)-N-[4-(trifluoromethoxy)phenyl]acetamide > (1173) 6 > (1173) 4 > (1173) 1 > (1173) -4.14263391494751 > (1173) 2.14192342758179 > (1173) 2 > (1173) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 1.3300 0.0000 0.0000 N 0 0 0 0 0 0 0.8400 0.8400 0.0000 C 0 0 0 0 0 0 -0.1400 0.8500 0.0000 N 0 0 0 0 0 0 -0.6100 0.0100 0.0000 C 0 0 0 0 0 0 -0.1200 -0.8400 0.0000 C 0 0 0 0 0 0 0.8400 -0.8400 0.0000 C 0 0 0 0 0 0 1.3300 -1.6800 0.0000 O 0 0 0 0 0 0 -0.6200 -1.6900 0.0000 C 0 0 0 0 0 0 -2.3100 -1.6900 0.0000 N 0 0 0 0 0 0 -2.7800 -0.8400 0.0000 C 0 0 0 0 0 0 -3.7500 -0.8500 0.0000 C 0 0 0 0 0 0 -4.2400 -1.6900 0.0000 F 0 0 0 0 0 0 -4.2400 -0.0100 0.0000 C 0 0 0 0 0 0 -3.7500 0.8400 0.0000 C 0 0 0 0 0 0 -2.7800 0.8400 0.0000 C 0 0 0 0 0 0 -2.3000 -0.0100 0.0000 C 0 0 0 0 0 0 -1.2000 0.0000 0.0000 O 0 0 0 0 0 0 1.3300 1.6900 0.0000 S 0 0 0 0 0 0 2.3100 0.0000 0.0000 C 0 0 0 0 0 0 2.7900 -0.8400 0.0000 C 0 0 0 0 0 0 3.7500 -0.8500 0.0000 C 0 0 0 0 0 0 4.2400 -0.0100 0.0000 C 0 0 0 0 0 0 3.7600 0.8500 0.0000 C 0 0 0 0 0 0 2.7800 0.8300 0.0000 C 0 0 0 0 0 0 4.2400 -1.7000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 1 0 2 3 1 0 2 18 2 0 3 4 1 0 4 5 1 0 4 17 2 0 5 6 1 0 5 8 2 0 6 7 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 16 2 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 21 25 1 0 22 23 2 0 23 24 1 0 M END > (1174) ST027408 > (1174) C18H14FN3O2S > (1174) 355.392578125 > (1174) > (1174) 15 > (1174) F > (1174) 8 > (1174) MyriaScreenII > (1174) http://myriascreen.com/ > (1174) N1(C(NC(C(/C1=O)=C c1c(F)cccc1)=O)=S)c1cc(C)ccc1 > (1174) 5-{[(2-fluorophenyl)amino]methylene}-1-(3-methylphenyl)-2-thioxo-1,3-dihydropy rimidine-4,6-dione > (1174) 5 > (1174) 4 > (1174) 0 > (1174) -4.11936807632446 > (1174) 2.21322512626648 > (1174) 2 > (1174) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 0.5800 -1.3200 0.0000 C 0 0 0 0 0 0 1.5800 -1.3200 0.0000 C 0 0 0 0 0 0 2.1700 -2.1300 0.0000 C 0 0 0 0 0 0 3.1700 -2.1300 0.0000 C 0 0 0 0 0 0 3.5900 -1.3200 0.0000 C 0 0 0 0 0 0 3.0900 -0.4500 0.0000 C 0 0 0 0 0 0 2.0800 -0.4500 0.0000 C 0 0 0 0 0 0 3.5900 0.4200 0.0000 N 0 0 0 0 0 0 3.0900 1.2900 0.0000 C 0 0 0 0 0 0 2.0900 1.2900 0.0000 C 0 0 0 0 0 0 1.5900 2.1600 0.0000 C 0 0 0 0 0 0 0.5900 2.1600 0.0000 C 0 0 0 0 0 0 0.0800 1.2900 0.0000 C 0 0 0 0 0 0 0.5800 0.4200 0.0000 C 0 0 0 0 0 0 1.5800 0.4200 0.0000 C 0 0 0 0 0 0 0.0800 3.0300 0.0000 Cl 0 0 0 0 0 0 2.0900 3.0300 0.0000 Cl 0 0 0 0 0 0 3.5900 2.1600 0.0000 O 0 0 0 0 0 0 1.7100 -3.0300 0.0000 Cl 0 0 0 0 0 0 -0.0200 -2.1300 0.0000 O 0 0 0 0 0 0 -0.9700 -1.8200 0.0000 C 0 0 0 0 0 0 -0.9700 -0.8200 0.0000 C 0 0 0 0 0 0 -1.8400 -0.3200 0.0000 C 0 0 0 0 0 0 -2.7100 -0.9000 0.0000 C 0 0 0 0 0 0 -3.5900 -0.4300 0.0000 C 0 0 0 0 0 0 -2.7100 -1.8200 0.0000 C 0 0 0 0 0 0 -3.5800 -2.3200 0.0000 C 0 0 0 0 0 0 -1.8400 -2.3200 0.0000 C 0 0 0 0 0 0 -0.0200 -0.5100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 29 2 0 2 3 1 0 2 7 2 0 3 4 2 0 3 19 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 9 18 2 0 10 11 1 0 10 15 2 0 11 12 2 0 11 17 1 0 12 13 1 0 12 16 1 0 13 14 2 0 14 15 1 0 20 21 1 0 21 22 2 0 21 28 1 0 22 23 1 0 22 29 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 2 0 M END > (1175) ST027421 > (1175) C22H15Cl3N2O2 > (1175) 445.731475830078 > (1175) > (1175) 15 > (1175) G > (1175) 8 > (1175) MyriaScreenII > (1175) http://myriascreen.com/ > (1175) c1(nc2cc(C)c(cc2o1)C)c1c(ccc(NC(c2c(c(Cl)ccc2)Cl)=O)c1)Cl > (1175) (2,3-dichlorophenyl)-N-[3-(5,6-dimethylbenzoxazol-2-yl)-4-chlorophenyl]carboxa mide > (1175) 4 > (1175) 3 > (1175) 2 > (1175) -6.11780786514282 > (1175) 7.57567310333252 > (1175) 2 > (1175) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 1.3100 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0400 -0.2600 0.0000 C 0 0 0 0 0 0 3.0300 -1.2600 0.0000 C 0 0 0 0 0 0 3.8900 -1.7600 0.0000 C 0 0 0 0 0 0 4.7600 -1.2600 0.0000 C 0 0 0 0 0 0 4.7600 -0.2600 0.0000 C 0 0 0 0 0 0 3.8900 0.2400 0.0000 C 0 0 0 0 0 0 5.6300 -1.7600 0.0000 Cl 0 0 0 0 0 0 1.3000 -0.2500 0.0000 O 0 0 0 0 0 0 0.4400 1.2500 0.0000 N 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -1.2900 1.2500 0.0000 C 0 0 0 0 0 0 -1.2900 0.2500 0.0000 N 0 0 0 0 0 0 -2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0200 0.2500 0.0000 C 0 0 0 0 0 0 -3.8900 -0.2500 0.0000 C 0 0 0 0 0 0 -3.8900 -1.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -1.7500 0.0000 N 0 0 0 0 0 0 -5.6300 -1.2500 0.0000 O 0 0 0 0 0 0 -4.7600 -2.7500 0.0000 O 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1500 -1.2400 0.0000 C 0 0 0 0 0 0 -4.7500 0.2500 0.0000 C 0 0 0 0 0 0 -4.7500 1.2600 0.0000 C 0 0 0 0 0 0 -3.8900 1.7600 0.0000 C 0 0 0 0 0 0 -3.0200 1.2600 0.0000 N 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4400 0.2500 0.0000 C 0 0 0 0 0 0 1.3100 2.7500 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 31 2 0 2 3 1 0 3 4 1 0 3 11 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 12 13 1 0 12 30 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 29 1 0 16 17 2 0 16 24 1 0 17 18 1 0 17 28 1 0 18 19 2 0 18 25 1 0 19 20 1 0 19 23 1 0 20 21 1 0 20 22 2 0 23 24 2 0 25 26 2 0 26 27 1 0 27 28 2 0 29 30 1 0 M CHG 2 20 1 21 -1 M END > (1176) ST027467 > (1176) C21H18ClN5O3S > (1176) 455.924530029297 > (1176) > (1176) 15 > (1176) H > (1176) 8 > (1176) MyriaScreenII > (1176) http://myriascreen.com/ > (1176) C(NC(c1ccc(cc1)Cl)=O)(N1CCN(c2c3c(c([N+]([O-])=O)cc2)cccn3)CC1)=S > (1176) (4-chlorophenyl)-N-{[4-(5-nitro(8-quinolyl))piperazinyl]thioxomethyl}carboxami de > (1176) 8 > (1176) 4 > (1176) 0 > (1176) -4.93401193618774 > (1176) 3.1020815372467 > (1176) 3 > (1176) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 1.8800 1.9300 0.0000 S 0 0 0 0 0 0 1.0200 1.4300 0.0000 N 0 0 0 0 0 0 1.0200 0.4300 0.0000 C 0 0 0 0 0 0 0.1600 -0.0600 0.0000 C 0 0 0 0 0 0 -0.7100 0.4300 0.0000 N 0 0 0 0 0 0 -1.5700 -0.0700 0.0000 C 0 0 0 0 0 0 -2.4400 0.4300 0.0000 C 0 0 0 0 0 0 -3.3100 -0.0700 0.0000 C 0 0 0 0 0 0 -3.3100 -1.0700 0.0000 C 0 0 0 0 0 0 -4.1700 -1.5800 0.0000 N 0 0 0 0 0 0 -5.0400 -1.0800 0.0000 O 0 0 0 0 0 0 -4.1700 -2.5800 0.0000 O 0 0 0 0 0 0 -2.4400 -1.5700 0.0000 C 0 0 0 0 0 0 -1.5700 -1.0700 0.0000 C 0 0 0 0 0 0 -2.4400 1.4300 0.0000 Cl 0 0 0 0 0 0 -0.7200 1.4300 0.0000 C 0 0 0 0 0 0 0.1500 1.9300 0.0000 C 0 0 0 0 0 0 2.5700 1.2100 0.0000 C 0 0 0 0 0 0 3.5400 1.4500 0.0000 C 0 0 0 0 0 0 4.2300 0.7300 0.0000 C 0 0 0 0 0 0 3.9500 -0.2400 0.0000 C 0 0 0 0 0 0 4.6300 -0.9600 0.0000 N 0 0 0 0 0 0 4.3600 -1.9200 0.0000 C 0 0 0 0 0 0 3.3800 -2.1500 0.0000 O 0 0 0 0 0 0 5.0400 -2.6400 0.0000 C 0 0 0 0 0 0 2.9700 -0.4700 0.0000 C 0 0 0 0 0 0 2.2900 0.2600 0.0000 C 0 0 0 0 0 0 2.5900 2.6400 0.0000 O 0 0 0 0 0 0 1.1700 2.6400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 28 2 0 1 29 2 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 16 1 0 6 7 2 0 6 14 1 0 7 8 1 0 7 15 1 0 8 9 2 0 9 10 1 0 9 13 1 0 10 11 1 0 10 12 2 0 13 14 2 0 16 17 1 0 18 19 1 0 18 27 2 0 19 20 2 0 20 21 1 0 21 22 1 0 21 26 2 0 22 23 1 0 23 24 2 0 23 25 1 0 26 27 1 0 M CHG 2 10 1 11 -1 M END > (1177) ST027479 > (1177) C18H19ClN4O5S > (1177) 438.891510009766 > (1177) > (1177) 15 > (1177) A > (1177) 9 > (1177) MyriaScreenII > (1177) http://myriascreen.com/ > (1177) S(N1CCN(CC1)c1c(cc([N+]([O-])=O)cc1)Cl)(c1ccc(NC(=O)C)cc1)(=O)=O > (1177) N-(4-{[4-(2-chloro-4-nitrophenyl)piperazinyl]sulfonyl}phenyl)acetamide > (1177) 9 > (1177) 4 > (1177) 0 > (1177) -4.56065559387207 > (1177) 2.53191900253296 > (1177) 5 > (1177) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 11.1600 8.5700 0.0000 C 0 0 0 0 0 0 11.2600 7.5900 0.0000 S 0 0 0 0 0 0 12.2300 7.3800 0.0000 C 0 0 0 0 0 0 12.7300 8.2400 0.0000 C 0 0 0 0 0 0 12.0700 8.9800 0.0000 C 0 0 0 0 0 0 12.2800 9.9600 0.0000 Cl 0 0 0 0 0 0 13.7300 8.2300 0.0000 C 0 0 0 0 0 0 14.2300 7.3700 0.0000 C 0 0 0 0 0 0 13.7200 6.5000 0.0000 C 0 0 0 0 0 0 12.7300 6.5100 0.0000 C 0 0 0 0 0 0 10.2900 9.0800 0.0000 C 0 0 0 0 0 0 9.4300 8.5800 0.0000 N 0 0 0 0 0 0 9.4300 7.5900 0.0000 C 0 0 0 0 0 0 8.5600 7.0800 0.0000 C 0 0 0 0 0 0 8.5600 6.0800 0.0000 C 0 0 0 0 0 0 7.8200 5.4100 0.0000 N 0 0 0 0 0 0 8.2200 4.4900 0.0000 C 0 0 0 0 0 0 9.2200 4.6000 0.0000 O 0 0 0 0 0 0 9.4400 5.5800 0.0000 C 0 0 0 0 0 0 10.3000 6.0800 0.0000 C 0 0 0 0 0 0 10.3000 7.0800 0.0000 C 0 0 0 0 0 0 7.7200 3.6300 0.0000 C 0 0 0 0 0 0 6.7300 3.6300 0.0000 C 0 0 0 0 0 0 6.2300 2.7600 0.0000 C 0 0 0 0 0 0 6.7200 1.9000 0.0000 C 0 0 0 0 0 0 6.2200 1.0300 0.0000 C 0 0 0 0 0 0 5.2200 1.0300 0.0000 C 0 0 0 0 0 0 7.0800 0.5300 0.0000 C 0 0 0 0 0 0 6.7200 0.1700 0.0000 C 0 0 0 0 0 0 7.7200 1.8900 0.0000 C 0 0 0 0 0 0 8.2200 2.7600 0.0000 C 0 0 0 0 0 0 10.3000 10.0800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 32 2 0 12 13 1 0 13 14 2 0 13 21 1 0 14 15 1 0 15 16 1 0 15 19 2 0 16 17 2 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 2 0 22 23 2 0 22 31 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 30 1 0 26 27 1 0 26 28 1 0 26 29 1 0 30 31 2 0 M END > (1178) ST027525 > (1178) C26H21ClN2O2S > (1178) 460.983734130859 > (1178) > (1178) 15 > (1178) B > (1178) 9 > (1178) MyriaScreenII > (1178) http://myriascreen.com/ > (1178) c1(sc2ccccc2c1Cl)C(Nc1cc2nc(c3ccc(C(C)(C)C)cc3)oc2cc1)=O > (1178) N-{2-[4-(tert-butyl)phenyl]benzoxazol-5-yl}(3-chlorobenzo[b]thiophen-2-yl)carb oxamide > (1178) 4 > (1178) 3 > (1178) 1 > (1178) -6.61116695404053 > (1178) 8.26388263702393 > (1178) 2 > (1178) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -3.1000 -1.4300 0.0000 C 0 0 0 0 0 0 -3.2000 -2.4300 0.0000 S 0 0 0 0 0 0 -4.1800 -2.6300 0.0000 C 0 0 0 0 0 0 -4.6800 -1.7700 0.0000 C 0 0 0 0 0 0 -4.0100 -1.0200 0.0000 C 0 0 0 0 0 0 -4.2200 -0.0500 0.0000 Cl 0 0 0 0 0 0 -5.6800 -1.7700 0.0000 C 0 0 0 0 0 0 -6.1800 -2.6300 0.0000 C 0 0 0 0 0 0 -5.6800 -3.5000 0.0000 C 0 0 0 0 0 0 -4.6800 -3.5000 0.0000 C 0 0 0 0 0 0 -2.2300 -0.9300 0.0000 C 0 0 0 0 0 0 -1.3700 -1.4300 0.0000 N 0 0 0 0 0 0 -0.5000 -0.9300 0.0000 C 0 0 0 0 0 0 0.3600 -1.4300 0.0000 C 0 0 0 0 0 0 1.2300 -0.9300 0.0000 C 0 0 0 0 0 0 1.2300 0.0700 0.0000 C 0 0 0 0 0 0 2.1000 0.5700 0.0000 C 0 0 0 0 0 0 3.0100 0.1600 0.0000 N 0 0 0 0 0 0 3.6800 0.9100 0.0000 C 0 0 0 0 0 0 3.1800 1.7800 0.0000 C 0 0 0 0 0 0 2.2000 1.5600 0.0000 O 0 0 0 0 0 0 3.6800 2.6300 0.0000 C 0 0 0 0 0 0 4.6800 2.6300 0.0000 C 0 0 0 0 0 0 5.1800 1.7700 0.0000 C 0 0 0 0 0 0 4.6800 0.9000 0.0000 C 0 0 0 0 0 0 6.1800 1.7700 0.0000 Cl 0 0 0 0 0 0 3.1800 3.5000 0.0000 Cl 0 0 0 0 0 0 0.3600 0.5800 0.0000 C 0 0 0 0 0 0 -0.5000 0.0700 0.0000 C 0 0 0 0 0 0 -2.2300 0.0600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 30 2 0 12 13 1 0 13 14 2 0 13 29 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 28 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 19 25 1 0 20 21 1 0 20 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 24 26 1 0 28 29 2 0 M END > (1179) ST027527 > (1179) C22H11Cl3N2O2S > (1179) 473.765716552734 > (1179) > (1179) 15 > (1179) C > (1179) 9 > (1179) MyriaScreenII > (1179) http://myriascreen.com/ > (1179) c1(sc2ccccc2c1Cl)C(Nc1ccc(c2nc3cc(Cl)cc(c3o2)Cl)cc1)=O > (1179) N-[4-(5,7-dichlorobenzoxazol-2-yl)phenyl](3-chlorobenzo[b]thiophen-2-yl)carbox amide > (1179) 4 > (1179) 3 > (1179) 1 > (1179) -6.17330932617188 > (1179) 7.36114692687988 > (1179) 2 > (1179) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.1100 0.5600 0.0000 C 0 0 0 0 0 0 -2.0000 1.0800 0.0000 C 0 0 0 0 0 0 -2.0000 2.0700 0.0000 C 0 0 0 0 0 0 -2.8600 2.5800 0.0000 C 0 0 0 0 0 0 -3.7200 2.1100 0.0000 C 0 0 0 0 0 0 -3.7200 1.0800 0.0000 C 0 0 0 0 0 0 -2.8600 0.5600 0.0000 C 0 0 0 0 0 0 -4.5800 0.5600 0.0000 Cl 0 0 0 0 0 0 -1.1100 2.6300 0.0000 O 0 0 0 0 0 0 -1.1000 3.6000 0.0000 C 0 0 0 0 0 0 -1.1100 -0.4200 0.0000 O 0 0 0 0 0 0 -0.2600 1.0800 0.0000 N 0 0 0 0 0 0 0.6000 0.6100 0.0000 C 0 0 0 0 0 0 0.7500 -0.4200 0.0000 C 0 0 0 0 0 0 -0.0300 -1.0200 0.0000 O 0 0 0 0 0 0 1.6800 -0.8000 0.0000 O 0 0 0 0 0 0 1.8300 -1.7900 0.0000 C 0 0 0 0 0 0 2.7500 -2.1800 0.0000 C 0 0 0 0 0 0 2.8600 -3.1700 0.0000 C 0 0 0 0 0 0 3.7700 -3.6000 0.0000 C 0 0 0 0 0 0 4.5800 -2.9900 0.0000 C 0 0 0 0 0 0 4.4600 -2.0100 0.0000 C 0 0 0 0 0 0 3.5500 -1.5800 0.0000 C 0 0 0 0 0 0 1.3400 1.2900 0.0000 C 0 0 0 0 0 0 0.9100 2.1500 0.0000 C 0 0 0 0 0 0 -0.0600 2.0700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 9 10 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 24 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 24 25 1 0 25 26 1 0 M END > (1180) ST027550 > (1180) C20H20ClNO4 > (1180) 373.835845947266 > (1180) > (1180) 15 > (1180) D > (1180) 9 > (1180) MyriaScreenII > (1180) http://myriascreen.com/ > (1180) C(N1C(C(OCc2ccccc2)=O)CCC1)(c1c(ccc(c1)Cl)OC)=O > (1180) phenylmethyl 1-[(5-chloro-2-methoxyphenyl)carbonyl]pyrrolidine-2-carboxylate > (1180) 5 > (1180) 4 > (1180) 5 > (1180) -5.04027605056763 > (1180) 4.51558780670166 > (1180) 4 > (1180) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.5600 -3.1200 0.0000 C 0 0 0 0 0 0 -0.0600 -2.3500 0.0000 C 0 0 0 0 0 0 0.3100 -1.4300 0.0000 C 0 0 0 0 0 0 1.2900 -1.2600 0.0000 C 0 0 0 0 0 0 1.9000 -2.0400 0.0000 C 0 0 0 0 0 0 1.5500 -2.9600 0.0000 C 0 0 0 0 0 0 1.6400 -0.3200 0.0000 N 0 0 0 0 0 0 2.6200 -0.1200 0.0000 C 0 0 0 0 0 0 3.3600 -0.7900 0.0000 S 0 0 0 0 0 0 2.7300 0.8800 0.0000 N 0 0 0 0 0 0 1.8200 1.2900 0.0000 N 0 0 0 0 0 0 1.1400 0.5400 0.0000 C 0 0 0 0 0 0 0.1400 0.5400 0.0000 C 0 0 0 0 0 0 -0.3600 1.4000 0.0000 O 0 0 0 0 0 0 -1.3600 1.4000 0.0000 C 0 0 0 0 0 0 -1.8600 2.2600 0.0000 C 0 0 0 0 0 0 -1.3600 3.1200 0.0000 C 0 0 0 0 0 0 -2.8600 2.2600 0.0000 C 0 0 0 0 0 0 -3.3600 1.4000 0.0000 C 0 0 0 0 0 0 -2.8600 0.5100 0.0000 C 0 0 0 0 0 0 -1.8600 0.5100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 21 2 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (1181) ST027551 > (1181) C16H15N3OS > (1181) 297.380706787109 > (1181) > (1181) 15 > (1181) E > (1181) 9 > (1181) MyriaScreenII > (1181) http://myriascreen.com/ > (1181) c1ccc(n2c(nnc2COc2c(C)cccc2)S)cc1 > (1181) 5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole-3-thiol > (1181) 4 > (1181) 4 > (1181) 4 > (1181) -4.58793687820435 > (1181) 4.04233312606812 > (1181) 1 > (1181) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.1400 1.4400 0.0000 C 0 0 0 0 0 0 1.0600 1.7700 0.0000 N 0 0 0 0 0 0 1.8100 1.1100 0.0000 C 0 0 0 0 0 0 2.7600 1.4400 0.0000 C 0 0 0 0 0 0 2.9600 2.4100 0.0000 C 0 0 0 0 0 0 2.1900 3.0800 0.0000 C 0 0 0 0 0 0 1.2600 2.7600 0.0000 C 0 0 0 0 0 0 3.9000 2.6900 0.0000 C 0 0 0 0 0 0 4.1400 3.6500 0.0000 O 0 0 0 0 0 0 4.6400 2.0500 0.0000 O 0 0 0 0 0 0 -0.7000 1.9900 0.0000 S 0 0 0 0 0 0 -1.4800 1.4400 0.0000 C 0 0 0 0 0 0 -1.2100 0.4700 0.0000 C 0 0 0 0 0 0 -1.7900 -0.3100 0.0000 C 0 0 0 0 0 0 -1.4000 -1.2200 0.0000 C 0 0 0 0 0 0 -2.0000 -2.0200 0.0000 C 0 0 0 0 0 0 -3.0200 -1.9000 0.0000 C 0 0 0 0 0 0 -3.4000 -0.9900 0.0000 C 0 0 0 0 0 0 -2.7800 -0.1800 0.0000 C 0 0 0 0 0 0 -3.6100 -2.7100 0.0000 N 0 0 0 0 0 0 -3.2200 -3.6500 0.0000 O 0 0 0 0 0 0 -4.6400 -2.5900 0.0000 O 0 0 0 0 0 0 -0.2100 0.4700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 23 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 2 0 20 22 1 0 M CHG 2 20 1 22 -1 M END > (1182) ST027563 > (1182) C15H15N3O4S > (1182) 333.367919921875 > (1182) > (1182) 15 > (1182) F > (1182) 9 > (1182) MyriaScreenII > (1182) http://myriascreen.com/ > (1182) c1(nc(c2ccc([N+]([O-])=O)cc2)cs1)N1CCC(C(=O)O)CC1 > (1182) 1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxylic acid > (1182) 7 > (1182) 4 > (1182) 2 > (1182) -4.1457576751709 > (1182) 2.89422750473022 > (1182) 4 > (1182) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -2.4900 -4.0900 0.0000 C 0 0 0 0 0 0 -3.3500 -3.5900 0.0000 C 0 0 0 0 0 0 -3.3500 -2.6000 0.0000 C 0 0 0 0 0 0 -2.4900 -2.1000 0.0000 C 0 0 0 0 0 0 -1.6200 -2.6000 0.0000 C 0 0 0 0 0 0 -1.6200 -3.5900 0.0000 C 0 0 0 0 0 0 -2.4900 -1.0800 0.0000 S 0 0 0 0 0 0 -2.4900 -0.0800 0.0000 O 0 0 0 0 0 0 -3.5000 -1.0800 0.0000 O 0 0 0 0 0 0 -1.4700 -1.0800 0.0000 N 0 0 0 0 0 0 -0.9800 -0.2100 0.0000 C 0 0 0 0 0 0 -1.4700 0.6500 0.0000 C 0 0 0 0 0 0 -0.9800 1.5100 0.0000 C 0 0 0 0 0 0 0.0300 1.5100 0.0000 C 0 0 0 0 0 0 0.5200 0.6500 0.0000 C 0 0 0 0 0 0 0.0300 -0.2100 0.0000 C 0 0 0 0 0 0 0.5400 2.3700 0.0000 O 0 0 0 0 0 0 1.5600 2.3700 0.0000 C 0 0 0 0 0 0 2.0600 3.2300 0.0000 C 0 0 0 0 0 0 1.5600 4.0900 0.0000 O 0 0 0 0 0 0 3.0600 3.2300 0.0000 N 0 0 0 0 0 0 3.5700 2.3700 0.0000 C 0 0 0 0 0 0 4.5600 2.3700 0.0000 C 0 0 0 0 0 0 5.0700 3.2300 0.0000 O 0 0 0 0 0 0 4.5600 4.0900 0.0000 C 0 0 0 0 0 0 3.5700 4.0900 0.0000 C 0 0 0 0 0 0 -4.2100 -2.1000 0.0000 C 0 0 0 0 0 0 -5.0700 -2.6000 0.0000 C 0 0 0 0 0 0 -5.0700 -3.5900 0.0000 C 0 0 0 0 0 0 -4.2100 -4.0900 0.0000 C 0 0 0 0 0 0 -4.2100 -1.0800 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 30 1 0 3 4 1 0 3 27 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 21 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 27 28 2 0 27 31 1 0 28 29 1 0 29 30 2 0 M END > (1183) ST027575 > (1183) C22H21ClN2O5S > (1183) 460.937927246094 > (1183) > (1183) 15 > (1183) G > (1183) 9 > (1183) MyriaScreenII > (1183) http://myriascreen.com/ > (1183) c1ccc(S(Nc2ccc(OCC(N3CCOCC3)=O)cc2)(=O)=O)c2c(Cl)cccc12 > (1183) 2-(4-{[(8-chloronaphthyl)sulfonyl]amino}phenoxy)-1-morpholin-4-ylethan-1-one > (1183) 7 > (1183) 4 > (1183) 3 > (1183) -5.31412315368652 > (1183) 4.25377035140991 > (1183) 5 > (1183) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 1.0100 0.0000 0.0000 C 0 0 0 0 0 0 1.5100 -0.8600 0.0000 N 0 0 0 0 0 0 2.5000 -0.8600 0.0000 C 0 0 0 0 0 0 2.9900 -1.7300 0.0000 C 0 0 0 0 0 0 4.0100 -1.7300 0.0000 C 0 0 0 0 0 0 4.5000 -0.8600 0.0000 C 0 0 0 0 0 0 5.4900 -0.8600 0.0000 C 0 0 0 0 0 0 5.9900 -1.7300 0.0000 C 0 0 0 0 0 0 5.4900 -2.6000 0.0000 C 0 0 0 0 0 0 4.5000 -2.6000 0.0000 C 0 0 0 0 0 0 1.5100 0.8700 0.0000 O 0 0 0 0 0 0 -0.5000 0.8700 0.0000 N 0 0 0 0 0 0 -1.5100 0.8700 0.0000 C 0 0 0 0 0 0 -2.0000 1.7300 0.0000 C 0 0 0 0 0 0 -2.9900 1.7300 0.0000 C 0 0 0 0 0 0 -3.5100 0.8700 0.0000 C 0 0 0 0 0 0 -4.5100 0.8700 0.0000 C 0 0 0 0 0 0 -5.0000 1.7300 0.0000 C 0 0 0 0 0 0 -4.5100 2.6000 0.0000 C 0 0 0 0 0 0 -3.4900 2.6000 0.0000 C 0 0 0 0 0 0 -5.9900 1.7300 0.0000 Cl 0 0 0 0 0 0 -0.5000 -0.8600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 23 2 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (1184) ST027595 > (1184) C18H23ClN2O2 > (1184) 334.845611572266 > (1184) > (1184) 15 > (1184) H > (1184) 9 > (1184) MyriaScreenII > (1184) http://myriascreen.com/ > (1184) C(C(=O)NCCC1=CCCCC1)(=O)NCCc1ccc(cc1)Cl > (1184) N-[2-(4-chlorophenyl)ethyl]-N'-(2-cyclohex-1-enylethyl)ethane-1,2-diamide > (1184) 4 > (1184) 4 > (1184) 6 > (1184) -4.92253255844116 > (1184) 5.15511417388916 > (1184) 2 > (1184) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.4800 0.4100 0.0000 C 0 0 0 0 0 0 -0.9800 -0.4400 0.0000 C 0 0 0 0 0 0 -0.4800 -1.2800 0.0000 N 0 0 0 0 0 0 0.5100 -1.2800 0.0000 C 0 0 0 0 0 0 1.0100 -2.1700 0.0000 C 0 0 0 0 0 0 2.0200 -2.1700 0.0000 C 0 0 0 0 0 0 2.5200 -1.2800 0.0000 C 0 0 0 0 0 0 3.5300 -1.2800 0.0000 C 0 0 0 0 0 0 4.0100 -2.1700 0.0000 C 0 0 0 0 0 0 3.5100 -3.0200 0.0000 C 0 0 0 0 0 0 2.5200 -3.0200 0.0000 C 0 0 0 0 0 0 -1.9900 -0.4400 0.0000 O 0 0 0 0 0 0 0.5100 0.4100 0.0000 O 0 0 0 0 0 0 -1.0000 1.3000 0.0000 N 0 0 0 0 0 0 -1.9900 1.3000 0.0000 C 0 0 0 0 0 0 -2.5000 2.1600 0.0000 C 0 0 0 0 0 0 -3.5000 2.1600 0.0000 C 0 0 0 0 0 0 -3.9900 1.3000 0.0000 C 0 0 0 0 0 0 -3.4700 0.4200 0.0000 C 0 0 0 0 0 0 -2.4800 0.4400 0.0000 C 0 0 0 0 0 0 -4.0100 3.0200 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 M END > (1185) ST027598 > (1185) C16H19FN2O2 > (1185) 290.337554931641 > (1185) > (1185) 15 > (1185) A > (1185) 10 > (1185) MyriaScreenII > (1185) http://myriascreen.com/ > (1185) C(C(=O)NCCC1=CCCCC1)(Nc1cc(F)ccc1)=O > (1185) N'-(2-cyclohex-1-enylethyl)-N-(3-fluorophenyl)ethane-1,2-diamide > (1185) 4 > (1185) 4 > (1185) 4 > (1185) -4.28100299835205 > (1185) 3.89495968818665 > (1185) 2 > (1185) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -1.8100 0.2600 0.0000 C 0 0 0 0 0 0 -0.9500 -0.2700 0.0000 C 0 0 0 0 0 0 -0.9600 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7900 -1.7700 0.0000 C 0 0 0 0 0 0 -2.6800 -1.2800 0.0000 C 0 0 0 0 0 0 -2.6800 -0.2700 0.0000 C 0 0 0 0 0 0 -3.5500 -1.7700 0.0000 Br 0 0 0 0 0 0 -0.0600 0.3000 0.0000 N 0 0 0 0 0 0 0.8000 -0.1500 0.0000 C 0 0 0 0 0 0 0.8000 -1.1500 0.0000 O 0 0 0 0 0 0 1.6700 0.3800 0.0000 O 0 0 0 0 0 0 2.6000 0.1000 0.0000 C 0 0 0 0 0 0 2.9400 1.0400 0.0000 C 0 0 0 0 0 0 3.5500 -0.2400 0.0000 C 0 0 0 0 0 0 2.2800 -0.8000 0.0000 C 0 0 0 0 0 0 -1.8100 1.2400 0.0000 C 0 0 0 0 0 0 -0.9300 1.7300 0.0000 O 0 0 0 0 0 0 -2.6800 1.7700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 16 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 1 0 16 18 2 0 M END > (1186) ST027621 > (1186) C12H14BrNO4 > (1186) 316.151489257813 > (1186) > (1186) 15 > (1186) B > (1186) 10 > (1186) MyriaScreenII > (1186) http://myriascreen.com/ > (1186) c1(c(NC(OC(C)(C)C)=O)ccc(c1)Br)C(=O)O > (1186) 2-[(tert-butoxy)carbonylamino]-5-bromobenzoic acid > (1186) 5 > (1186) 4 > (1186) 3 > (1186) -4.00535106658936 > (1186) 3.61585354804993 > (1186) 4 > (1186) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -3.0100 1.2900 0.0000 C 0 0 0 0 0 0 -2.0000 1.2900 0.0000 C 0 0 0 0 0 0 -1.5100 2.1300 0.0000 O 0 0 0 0 0 0 -1.5100 0.4400 0.0000 N 0 0 0 0 0 0 -0.4900 0.4400 0.0000 C 0 0 0 0 0 0 -0.0100 -0.4400 0.0000 C 0 0 0 0 0 0 1.0100 -0.4400 0.0000 C 0 0 0 0 0 0 1.5100 0.4400 0.0000 C 0 0 0 0 0 0 1.0100 1.2900 0.0000 C 0 0 0 0 0 0 -0.0100 1.2900 0.0000 C 0 0 0 0 0 0 2.5100 0.4400 0.0000 O 0 0 0 0 0 0 3.0200 -0.4400 0.0000 C 0 0 0 0 0 0 4.0100 -0.4400 0.0000 C 0 0 0 0 0 0 4.5200 0.4400 0.0000 O 0 0 0 0 0 0 4.5200 -1.2900 0.0000 N 0 0 0 0 0 0 5.5100 -1.2900 0.0000 C 0 0 0 0 0 0 6.0200 -2.1300 0.0000 C 0 0 0 0 0 0 5.5100 -3.0200 0.0000 O 0 0 0 0 0 0 4.5200 -3.0200 0.0000 C 0 0 0 0 0 0 4.0100 -2.1300 0.0000 C 0 0 0 0 0 0 -3.5000 2.1300 0.0000 C 0 0 0 0 0 0 -4.5200 2.1300 0.0000 C 0 0 0 0 0 0 -5.0000 1.2900 0.0000 C 0 0 0 0 0 0 -4.5200 0.4400 0.0000 C 0 0 0 0 0 0 -3.5000 0.4400 0.0000 C 0 0 0 0 0 0 -5.0200 -0.4400 0.0000 F 0 0 0 0 0 0 -6.0200 1.2900 0.0000 F 0 0 0 0 0 0 -2.9900 3.0200 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 25 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 2 0 21 28 1 0 22 23 1 0 23 24 2 0 23 27 1 0 24 25 1 0 24 26 1 0 M END > (1187) ST027623 > (1187) C19H17ClF2N2O4 > (1187) 410.804565429688 > (1187) > (1187) 15 > (1187) C > (1187) 10 > (1187) MyriaScreenII > (1187) http://myriascreen.com/ > (1187) c1(C(Nc2ccc(OCC(N3CCOCC3)=O)cc2)=O)c(cc(c(c1)F)F)Cl > (1187) (2-chloro-4,5-difluorophenyl)-N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]carbox amide > (1187) 6 > (1187) 4 > (1187) 3 > (1187) -4.47584533691406 > (1187) 2.9658088684082 > (1187) 4 > (1187) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -0.4600 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4600 -1.7400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2500 0.0000 S 0 0 0 0 0 0 0.9000 -2.1000 0.0000 O 0 0 0 0 0 0 1.4000 -1.2500 0.0000 O 0 0 0 0 0 0 0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1600 -0.2700 0.0000 C 0 0 0 0 0 0 2.1500 -1.2700 0.0000 O 0 0 0 0 0 0 3.0400 0.2200 0.0000 O 0 0 0 0 0 0 -0.4300 0.2600 0.0000 C 0 0 0 0 0 0 -1.3100 -0.2300 0.0000 C 0 0 0 0 0 0 -2.1800 0.2600 0.0000 C 0 0 0 0 0 0 -2.1800 1.2700 0.0000 C 0 0 0 0 0 0 -1.3100 1.7600 0.0000 C 0 0 0 0 0 0 -0.4300 1.2700 0.0000 C 0 0 0 0 0 0 -3.0400 1.7600 0.0000 O 0 0 0 0 0 0 -3.0400 2.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 M END > (1188) ST027626 > (1188) C11H15NO5S > (1188) 273.309844970703 > (1188) > (1188) 15 > (1188) D > (1188) 10 > (1188) MyriaScreenII > (1188) http://myriascreen.com/ > (1188) CCS(N(CC(=O)O)c1ccc(cc1)OC)(=O)=O > (1188) 2-[(ethylsulfonyl)(4-methoxyphenyl)amino]acetic acid > (1188) 6 > (1188) 4 > (1188) 4 > (1188) -3.47850131988525 > (1188) 1.62326622009277 > (1188) 5 > (1188) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -5.5000 -1.7200 0.0000 C 0 0 0 0 0 0 -4.9900 -0.8200 0.0000 C 0 0 0 0 0 0 -4.0000 -0.8200 0.0000 C 0 0 0 0 0 0 -3.4900 -1.7200 0.0000 C 0 0 0 0 0 0 -4.0000 -2.5700 0.0000 C 0 0 0 0 0 0 -4.9900 -2.5700 0.0000 C 0 0 0 0 0 0 -2.4900 -1.7200 0.0000 N 0 0 0 0 0 0 -2.0000 -0.8600 0.0000 C 0 0 0 0 0 0 -1.0000 -0.8600 0.0000 C 0 0 0 0 0 0 -0.4900 0.0000 0.0000 S 0 0 0 0 0 0 0.5000 0.0000 0.0000 C 0 0 0 0 0 0 1.0100 0.8600 0.0000 C 0 0 0 0 0 0 2.0000 0.8600 0.0000 C 0 0 0 0 0 0 2.5100 0.0000 0.0000 C 0 0 0 0 0 0 3.5100 0.0000 0.0000 C 0 0 0 0 0 0 4.0000 -0.8600 0.0000 O 0 0 0 0 0 0 4.0000 0.8600 0.0000 N 0 0 0 0 0 0 4.9900 0.8600 0.0000 C 0 0 0 0 0 0 5.5000 1.7200 0.0000 C 0 0 0 0 0 0 5.0200 2.5700 0.0000 O 0 0 0 0 0 0 4.0200 2.5700 0.0000 C 0 0 0 0 0 0 3.5100 1.7200 0.0000 C 0 0 0 0 0 0 2.0000 -0.8900 0.0000 C 0 0 0 0 0 0 1.0100 -0.8900 0.0000 C 0 0 0 0 0 0 0.5000 1.7200 0.0000 N 0 0 0 0 0 0 -0.5200 1.7200 0.0000 O 0 0 0 0 0 0 0.9900 2.5700 0.0000 O 0 0 0 0 0 0 -2.4900 0.0300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 28 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 24 1 0 12 13 1 0 12 25 1 0 13 14 2 0 14 15 1 0 14 23 1 0 15 16 2 0 15 17 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 23 24 2 0 25 26 2 0 25 27 1 0 M CHG 2 25 1 27 -1 M END > (1189) ST027627 > (1189) C19H19N3O5S > (1189) 401.443084716797 > (1189) > (1189) 15 > (1189) E > (1189) 10 > (1189) MyriaScreenII > (1189) http://myriascreen.com/ > (1189) c1ccc(NC(CSc2c([N+]([O-])=O)cc(C(N3CCOCC3)=O)cc2)=O)cc1 > (1189) 2-[4-(morpholin-4-ylcarbonyl)-2-nitrophenylthio]-N-phenylacetamide > (1189) 8 > (1189) 4 > (1189) 4 > (1189) -4.72643899917603 > (1189) 3.53204250335693 > (1189) 5 > (1189) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -1.2200 -1.6900 0.0000 C 0 0 0 0 0 0 -1.7400 -0.8300 0.0000 O 0 0 0 0 0 0 -0.2600 -1.6900 0.0000 N 0 0 0 0 0 0 0.2500 -0.8300 0.0000 C 0 0 0 0 0 0 -0.2300 0.0400 0.0000 C 0 0 0 0 0 0 0.2500 0.9300 0.0000 C 0 0 0 0 0 0 1.2600 0.9300 0.0000 C 0 0 0 0 0 0 1.7500 0.0400 0.0000 C 0 0 0 0 0 0 1.2600 -0.8300 0.0000 C 0 0 0 0 0 0 1.7500 1.7600 0.0000 O 0 0 0 0 0 0 2.7600 1.7600 0.0000 C 0 0 0 0 0 0 3.2900 2.5700 0.0000 C 0 0 0 0 0 0 2.7900 3.4600 0.0000 O 0 0 0 0 0 0 4.2800 2.5900 0.0000 N 0 0 0 0 0 0 4.7900 3.4400 0.0000 C 0 0 0 0 0 0 5.8200 3.4400 0.0000 C 0 0 0 0 0 0 6.2600 2.5400 0.0000 O 0 0 0 0 0 0 5.6800 1.7200 0.0000 C 0 0 0 0 0 0 4.7600 1.7200 0.0000 C 0 0 0 0 0 0 -1.7400 -2.5600 0.0000 N 0 0 0 0 0 0 -2.7600 -2.5600 0.0000 C 0 0 0 0 0 0 -3.2400 -1.6900 0.0000 C 0 0 0 0 0 0 -4.2600 -1.6900 0.0000 C 0 0 0 0 0 0 -4.7600 -2.5600 0.0000 C 0 0 0 0 0 0 -4.2600 -3.4100 0.0000 C 0 0 0 0 0 0 -3.2400 -3.4100 0.0000 C 0 0 0 0 0 0 -5.7700 -2.5500 0.0000 O 0 0 0 0 0 0 -6.2600 -3.4600 0.0000 C 0 0 0 0 0 0 -4.8000 -0.7900 0.0000 O 0 0 0 0 0 0 -4.2800 0.0400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 20 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 1 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 23 29 1 0 24 25 2 0 24 27 1 0 25 26 1 0 27 28 1 0 29 30 1 0 M END > (1190) ST027630 > (1190) C21H25N3O6 > (1190) 415.446105957031 > (1190) > (1190) 15 > (1190) F > (1190) 10 > (1190) MyriaScreenII > (1190) http://myriascreen.com/ > (1190) C(Nc1cc(OC)c(cc1)OC)(Nc1ccc(OCC(N2CCOCC2)=O)cc1)=O > (1190) [(3,4-dimethoxyphenyl)amino]-N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]carboxa mide > (1190) 9 > (1190) 4 > (1190) 4 > (1190) -4.43970251083374 > (1190) 2.38752818107605 > (1190) 6 > (1190) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 0.5100 -1.3000 0.0000 C 0 0 0 0 0 0 -0.0100 -0.4500 0.0000 O 0 0 0 0 0 0 0.0200 -2.1700 0.0000 N 0 0 0 0 0 0 -1.0000 -2.1700 0.0000 C 0 0 0 0 0 0 -1.5100 -1.3000 0.0000 C 0 0 0 0 0 0 -2.5000 -1.3000 0.0000 C 0 0 0 0 0 0 -3.0100 -2.1700 0.0000 C 0 0 0 0 0 0 -2.5000 -3.0200 0.0000 C 0 0 0 0 0 0 -1.5100 -3.0200 0.0000 C 0 0 0 0 0 0 -4.0100 -2.1700 0.0000 O 0 0 0 0 0 0 -4.5300 -3.0200 0.0000 C 0 0 0 0 0 0 -3.0100 -0.4100 0.0000 O 0 0 0 0 0 0 -2.5200 0.4500 0.0000 C 0 0 0 0 0 0 1.5300 -1.3000 0.0000 N 0 0 0 0 0 0 2.0400 -0.4100 0.0000 C 0 0 0 0 0 0 1.5300 0.4500 0.0000 C 0 0 0 0 0 0 2.0400 1.3100 0.0000 C 0 0 0 0 0 0 3.0300 1.3100 0.0000 C 0 0 0 0 0 0 3.5400 0.4500 0.0000 C 0 0 0 0 0 0 3.0300 -0.4100 0.0000 C 0 0 0 0 0 0 3.5200 -1.2700 0.0000 C 0 0 0 0 0 0 3.5200 2.1700 0.0000 O 0 0 0 0 0 0 4.5300 2.1700 0.0000 C 0 0 0 0 0 0 1.5500 2.1700 0.0000 C 0 0 0 0 0 0 0.5500 2.1700 0.0000 C 0 0 0 0 0 0 2.0600 3.0200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 14 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 6 12 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 12 13 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 24 1 0 18 19 1 0 18 22 1 0 19 20 2 0 20 21 1 0 22 23 1 0 24 25 1 0 24 26 1 0 M END > (1191) ST027631 > (1191) C20H26N2O4 > (1191) 358.437530517578 > (1191) > (1191) 15 > (1191) G > (1191) 10 > (1191) MyriaScreenII > (1191) http://myriascreen.com/ > (1191) C(Nc1cc(C(C)C)c(cc1C)OC)(Nc1cc(OC)c(cc1)OC)=O > (1191) N-(3,4-dimethoxyphenyl){[4-methoxy-2-methyl-5-(methylethyl)phenyl]amino}carbox amide > (1191) 6 > (1191) 4 > (1191) 4 > (1191) -5.04364204406738 > (1191) 5.11865901947021 > (1191) 4 > (1191) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 34 0 0 0 0 0 0 0 0999 V2000 -5.3400 1.1300 0.0000 C 0 0 0 0 0 0 -4.4100 0.7800 0.0000 O 0 0 0 0 0 0 -3.6300 1.4300 0.0000 C 0 0 0 0 0 0 -3.7900 2.4300 0.0000 C 0 0 0 0 0 0 -3.0100 3.0500 0.0000 C 0 0 0 0 0 0 -2.1000 2.7100 0.0000 C 0 0 0 0 0 0 -1.9200 1.7100 0.0000 C 0 0 0 0 0 0 -1.0100 1.3700 0.0000 C 0 0 0 0 0 0 -0.1800 1.9500 0.0000 N 0 0 0 0 0 0 0.6300 1.3700 0.0000 N 0 0 0 0 0 0 0.3100 0.4100 0.0000 C 0 0 0 0 0 0 0.8200 -0.4500 0.0000 S 0 0 0 0 0 0 1.8200 -0.4500 0.0000 C 0 0 0 0 0 0 2.3200 0.4100 0.0000 C 0 0 0 0 0 0 3.3300 0.4100 0.0000 C 0 0 0 0 0 0 3.8300 -0.4500 0.0000 C 0 0 0 0 0 0 3.3300 -1.3000 0.0000 C 0 0 0 0 0 0 2.3200 -1.3000 0.0000 C 0 0 0 0 0 0 1.8200 -2.1900 0.0000 N 0 0 0 0 0 0 2.3200 -3.0500 0.0000 O 0 0 0 0 0 0 0.8200 -2.1900 0.0000 O 0 0 0 0 0 0 4.8400 -0.4500 0.0000 C 0 0 0 0 0 0 5.3400 -1.3000 0.0000 O 0 0 0 0 0 0 5.3400 0.4100 0.0000 O 0 0 0 0 0 0 1.8200 1.3000 0.0000 N 0 0 0 0 0 0 1.0600 2.0300 0.0000 O 0 0 0 0 0 0 2.3200 2.1500 0.0000 O 0 0 0 0 0 0 -0.6900 0.4100 0.0000 N 0 0 0 0 0 0 -1.3000 -0.3700 0.0000 C 0 0 0 0 0 0 -2.2800 -0.2800 0.0000 C 0 0 0 0 0 0 -2.8800 -1.0600 0.0000 C 0 0 0 0 0 0 -2.7000 1.0900 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 32 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 32 2 0 8 9 2 0 8 28 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 28 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 25 1 0 15 16 2 0 16 17 1 0 16 22 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 22 23 2 0 22 24 1 0 25 26 2 0 25 27 1 0 28 29 1 0 29 30 1 0 30 31 2 0 M CHG 4 19 1 21 -1 25 1 27 -1 M END > (1192) ST027644 > (1192) C19H15N5O7S > (1192) 457.423614501953 > (1192) > (1192) 15 > (1192) H > (1192) 10 > (1192) MyriaScreenII > (1192) http://myriascreen.com/ > (1192) COc1cc(c2n(c(nn2)Sc2c([N+]([O-])=O)cc(cc2[N+]([O-])=O)C(=O)O)CC=C)ccc1 > (1192) 4-[5-(3-methoxyphenyl)-4-prop-2-enyl(1,2,4-triazol-3-ylthio)]-3,5-dinitrobenzo ic acid > (1192) 12 > (1192) 4 > (1192) 6 > (1192) -5.1557936668396 > (1192) 4.8047342300415 > (1192) 7 > (1192) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 3.3300 2.0000 0.0000 C 0 0 0 0 0 0 2.4900 1.5000 0.0000 O 0 0 0 0 0 0 1.6300 2.0000 0.0000 C 0 0 0 0 0 0 0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0.7500 0.4800 0.0000 C 0 0 0 0 0 0 -0.1100 -0.0200 0.0000 C 0 0 0 0 0 0 -0.9900 0.4800 0.0000 C 0 0 0 0 0 0 -0.9900 1.5000 0.0000 C 0 0 0 0 0 0 -0.1100 2.0000 0.0000 C 0 0 0 0 0 0 -1.8500 -0.0200 0.0000 N 0 0 0 0 0 0 -1.8500 -1.0100 0.0000 C 0 0 0 0 0 0 -0.9700 -1.5000 0.0000 S 0 0 0 0 0 0 -0.0900 -1.0100 0.0000 C 0 0 0 0 0 0 0.7900 -1.5400 0.0000 C 0 0 0 0 0 0 0.7900 -2.5300 0.0000 C 0 0 0 0 0 0 1.6500 -3.0200 0.0000 C 0 0 0 0 0 0 2.5100 -2.5300 0.0000 C 0 0 0 0 0 0 2.5100 -1.5400 0.0000 C 0 0 0 0 0 0 1.6500 -1.0400 0.0000 C 0 0 0 0 0 0 3.3700 -1.0400 0.0000 Br 0 0 0 0 0 0 -2.8000 -1.3000 0.0000 N 0 0 0 0 0 0 -3.3700 -0.5100 0.0000 N 0 0 0 0 0 0 -2.8000 0.3100 0.0000 N 0 0 0 0 0 0 1.6300 3.0200 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 24 2 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 10 23 1 0 11 12 1 0 11 21 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 21 22 1 0 22 23 2 0 M END > (1193) ST027648 > (1193) C16H13BrN4O2S > (1193) 405.274993896484 > (1193) > (1193) 15 > (1193) A > (1193) 11 > (1193) MyriaScreenII > (1193) http://myriascreen.com/ > (1193) COC(c1ccc(n2c(nnn2)SCc2cc(Br)ccc2)cc1)=O > (1193) methyl 4-{5-[(3-bromophenyl)methylthio]-1,2,3,4-tetraazolyl}benzoate > (1193) 6 > (1193) 4 > (1193) 4 > (1193) -5.11415386199951 > (1193) 5.17213010787964 > (1193) 2 > (1193) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -5.4900 3.2600 0.0000 C 0 0 0 0 0 0 -4.6300 2.7200 0.0000 C 0 0 0 0 0 0 -3.7500 3.1600 0.0000 C 0 0 0 0 0 0 -2.9200 2.6200 0.0000 C 0 0 0 0 0 0 -2.9600 1.6400 0.0000 C 0 0 0 0 0 0 -3.8400 1.1700 0.0000 C 0 0 0 0 0 0 -4.6700 1.7000 0.0000 C 0 0 0 0 0 0 -5.5800 1.2600 0.0000 C 0 0 0 0 0 0 -2.1000 1.1000 0.0000 N 0 0 0 0 0 0 -2.1500 0.1200 0.0000 C 0 0 0 0 0 0 -1.3100 -0.4300 0.0000 C 0 0 0 0 0 0 -1.3600 -1.4000 0.0000 S 0 0 0 0 0 0 -0.5100 -1.9800 0.0000 C 0 0 0 0 0 0 -0.4600 -2.9600 0.0000 N 0 0 0 0 0 0 0.5100 -3.2300 0.0000 N 0 0 0 0 0 0 1.0700 -2.3800 0.0000 N 0 0 0 0 0 0 2.0600 -2.3800 0.0000 C 0 0 0 0 0 0 2.5600 -3.2600 0.0000 C 0 0 0 0 0 0 3.5700 -3.2600 0.0000 C 0 0 0 0 0 0 4.0700 -2.4200 0.0000 C 0 0 0 0 0 0 5.0600 -2.4200 0.0000 C 0 0 0 0 0 0 5.5800 -3.2600 0.0000 O 0 0 0 0 0 0 5.5600 -1.5400 0.0000 N 0 0 0 0 0 0 3.5700 -1.5400 0.0000 C 0 0 0 0 0 0 2.5800 -1.5400 0.0000 C 0 0 0 0 0 0 0.4400 -1.6100 0.0000 N 0 0 0 0 0 0 -3.0500 -0.3600 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 9 10 1 0 10 11 1 0 10 27 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 26 2 0 14 15 2 0 15 16 1 0 16 17 1 0 16 26 1 0 17 18 1 0 17 25 2 0 18 19 2 0 19 20 1 0 20 21 1 0 20 24 2 0 21 22 2 0 21 23 1 0 24 25 1 0 M END > (1194) ST027660 > (1194) C18H18N6O2S > (1194) 382.446166992188 > (1194) > (1194) 15 > (1194) B > (1194) 11 > (1194) MyriaScreenII > (1194) http://myriascreen.com/ > (1194) Cc1ccc(NC(CSc2nnn(n2)c2ccc(C(=O)N)cc2)=O)cc1C > (1194) 4-(5-{[N-(3,4-dimethylphenyl)carbamoyl]methylthio}-1,2,3,4-tetraazol-2-yl)benz amide > (1194) 8 > (1194) 4 > (1194) 3 > (1194) -4.46405363082886 > (1194) 3.38810467720032 > (1194) 2 > (1194) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.8600 -0.9800 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8600 0.9800 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6100 1.0200 0.0000 C 0 0 0 0 0 0 3.4800 0.5000 0.0000 O 0 0 0 0 0 0 2.6400 2.0200 0.0000 O 0 0 0 0 0 0 1.7800 2.5000 0.0000 C 0 0 0 0 0 0 -0.8900 -1.0200 0.0000 S 0 0 0 0 0 0 -1.7500 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7500 0.4600 0.0000 C 0 0 0 0 0 0 -2.6200 0.9800 0.0000 C 0 0 0 0 0 0 -3.4800 0.4600 0.0000 C 0 0 0 0 0 0 -3.4800 -0.5400 0.0000 C 0 0 0 0 0 0 -2.6200 -1.0200 0.0000 N 0 0 0 0 0 0 0.8600 -1.9800 0.0000 N 0 0 0 0 0 0 1.7300 -2.5000 0.0000 O 0 0 0 0 0 0 0.0000 -2.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 18 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 2 0 18 20 1 0 M CHG 2 18 1 20 -1 M END > (1195) ST027664 > (1195) C13H10N2O4S > (1195) 290.299468994141 > (1195) > (1195) 15 > (1195) C > (1195) 11 > (1195) MyriaScreenII > (1195) http://myriascreen.com/ > (1195) c1([N+]([O-])=O)c(Sc2ncccc2)ccc(c1)C(=O)OC > (1195) methyl 3-nitro-4-(2-pyridylthio)benzoate > (1195) 6 > (1195) 4 > (1195) 4 > (1195) -4.07892656326294 > (1195) 2.95181655883789 > (1195) 4 > (1195) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 3.1700 0.0100 0.0000 C 0 0 0 0 0 0 2.3300 -0.5200 0.0000 C 0 0 0 0 0 0 1.4700 -0.0400 0.0000 N 0 0 0 0 0 0 0.5900 -0.4900 0.0000 C 0 0 0 0 0 0 -0.2600 -0.0100 0.0000 C 0 0 0 0 0 0 -1.1400 -0.4900 0.0000 S 0 0 0 0 0 0 -2.0300 0.0000 0.0000 C 0 0 0 0 0 0 -2.0300 1.0200 0.0000 C 0 0 0 0 0 0 -2.9100 1.5400 0.0000 C 0 0 0 0 0 0 -3.7700 1.0100 0.0000 C 0 0 0 0 0 0 -4.6400 1.4700 0.0000 C 0 0 0 0 0 0 -3.7800 0.0300 0.0000 C 0 0 0 0 0 0 -2.9100 -0.4800 0.0000 C 0 0 0 0 0 0 2.3300 -1.5400 0.0000 O 0 0 0 0 0 0 3.6500 -0.8300 0.0000 C 0 0 0 0 0 0 4.6400 -0.8300 0.0000 O 0 0 0 0 0 0 4.0600 0.5100 0.0000 C 0 0 0 0 0 0 4.0600 1.5000 0.0000 O 0 0 0 0 0 0 2.6700 0.8900 0.0000 C 0 0 0 0 0 0 1.6800 0.8900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 17 1 0 1 19 1 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 13 2 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 15 16 1 0 17 18 1 0 19 20 1 0 M END > (1196) ST027686 > (1196) C14H21NO4S > (1196) 299.391082763672 > (1196) > (1196) 15 > (1196) D > (1196) 11 > (1196) MyriaScreenII > (1196) http://myriascreen.com/ > (1196) C(C(=O)NCCSc1ccc(cc1)C)(CO)(CO)CO > (1196) 2,2-bis(hydroxymethyl)-3-hydroxy-N-[2-(4-methylphenylthio)ethyl]propanamide > (1196) 5 > (1196) 4 > (1196) 9 > (1196) -3.60921692848206 > (1196) 1.80407166481018 > (1196) 4 > (1196) 4 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.9600 3.5100 0.0000 C 0 0 0 0 0 0 -2.9600 2.5000 0.0000 C 0 0 0 0 0 0 -2.0900 2.0200 0.0000 N 0 0 0 0 0 0 -1.2300 2.5000 0.0000 C 0 0 0 0 0 0 -0.3700 2.0200 0.0000 C 0 0 0 0 0 0 -2.0900 1.0100 0.0000 S 0 0 0 0 0 0 -2.0900 0.0000 0.0000 C 0 0 0 0 0 0 -1.2300 -0.5300 0.0000 C 0 0 0 0 0 0 -1.2300 -1.5400 0.0000 C 0 0 0 0 0 0 -2.0900 -2.0200 0.0000 C 0 0 0 0 0 0 -2.0900 -3.0200 0.0000 C 0 0 0 0 0 0 -2.9300 -3.5100 0.0000 O 0 0 0 0 0 0 -1.2300 -3.5100 0.0000 N 0 0 0 0 0 0 -0.3700 -2.9800 0.0000 C 0 0 0 0 0 0 0.5000 -3.4600 0.0000 C 0 0 0 0 0 0 1.3600 -2.9800 0.0000 C 0 0 0 0 0 0 1.3600 -1.9700 0.0000 C 0 0 0 0 0 0 0.5000 -1.4900 0.0000 C 0 0 0 0 0 0 -0.3700 -1.9700 0.0000 C 0 0 0 0 0 0 2.2300 -1.4900 0.0000 O 0 0 0 0 0 0 3.1200 -1.9700 0.0000 C 0 0 0 0 0 0 3.1200 -2.9800 0.0000 C 0 0 0 0 0 0 2.2300 -3.4600 0.0000 O 0 0 0 0 0 0 -2.9600 -1.5400 0.0000 C 0 0 0 0 0 0 -2.9600 -0.5300 0.0000 C 0 0 0 0 0 0 -3.1200 1.0100 0.0000 O 0 0 0 0 0 0 -1.1000 1.0100 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 1 0 6 26 2 0 6 27 2 0 7 8 1 0 7 25 2 0 8 9 2 0 9 10 1 0 10 11 1 0 10 24 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 23 1 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 21 22 1 0 22 23 1 0 24 25 1 0 M END > (1197) ST027727 > (1197) C19H22N2O5S > (1197) 390.460174560547 > (1197) > (1197) 15 > (1197) E > (1197) 11 > (1197) MyriaScreenII > (1197) http://myriascreen.com/ > (1197) CCN(S(c1ccc(C(Nc2cc3OCCOc3cc2)=O)cc1)(=O)=O)CC > (1197) N-(2H,3H-benzo[e]1,4-dioxin-6-yl){4-[(diethylamino)sulfonyl]phenyl}carboxamide > (1197) 7 > (1197) 4 > (1197) 2 > (1197) -4.5741024017334 > (1197) 3.06198334693909 > (1197) 5 > (1197) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.0400 3.5100 0.0000 C 0 0 0 0 0 0 0.0100 2.5000 0.0000 C 0 0 0 0 0 0 -0.8800 2.0100 0.0000 N 0 0 0 0 0 0 -0.8800 1.0100 0.0000 C 0 0 0 0 0 0 -1.7300 0.5200 0.0000 C 0 0 0 0 0 0 -1.7300 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8800 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8800 -1.9800 0.0000 N 0 0 0 0 0 0 -1.7300 -2.4900 0.0000 C 0 0 0 0 0 0 -2.6000 -1.9800 0.0000 O 0 0 0 0 0 0 -1.7300 -3.5000 0.0000 C 0 0 0 0 0 0 0.0100 -0.4900 0.0000 C 0 0 0 0 0 0 0.0100 0.5200 0.0000 C 0 0 0 0 0 0 0.8500 1.9700 0.0000 O 0 0 0 0 0 0 -0.8000 4.0300 0.0000 C 0 0 0 0 0 0 -0.7800 5.0200 0.0000 C 0 0 0 0 0 0 0.1000 5.5000 0.0000 C 0 0 0 0 0 0 0.9500 4.9800 0.0000 C 0 0 0 0 0 0 0.9200 3.9900 0.0000 C 0 0 0 0 0 0 1.8300 5.4500 0.0000 S 0 0 0 0 0 0 2.6700 4.9300 0.0000 C 0 0 0 0 0 0 -1.6800 3.5600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 19 2 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 2 0 4 13 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 2 0 9 11 1 0 12 13 2 0 15 16 2 0 15 22 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 M END > (1198) ST027730 > (1198) C16H15ClN2O2S > (1198) 334.826080322266 > (1198) > (1198) 15 > (1198) F > (1198) 11 > (1198) MyriaScreenII > (1198) http://myriascreen.com/ > (1198) c1(C(Nc2ccc(NC(=O)C)cc2)=O)c(ccc(c1)SC)Cl > (1198) N-{4-[(2-chloro-5-methylthiophenyl)carbonylamino]phenyl}acetamide > (1198) 4 > (1198) 4 > (1198) 2 > (1198) -4.38776731491089 > (1198) 3.53605604171753 > (1198) 2 > (1198) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 3.9000 -1.0700 0.0000 C 0 0 0 0 0 0 3.0200 -0.5600 0.0000 C 0 0 0 0 0 0 3.0400 0.4200 0.0000 C 0 0 0 0 0 0 2.1800 0.9300 0.0000 C 0 0 0 0 0 0 1.3100 0.4500 0.0000 C 0 0 0 0 0 0 1.2900 -0.5300 0.0000 C 0 0 0 0 0 0 2.1600 -1.0400 0.0000 C 0 0 0 0 0 0 0.4500 0.9500 0.0000 N 0 0 0 0 0 0 -0.4300 0.4800 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5300 0.0000 O 0 0 0 0 0 0 -1.2900 0.9800 0.0000 N 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0400 -0.9800 0.0000 C 0 0 0 0 0 0 -3.9000 -0.4800 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0400 1.0100 0.0000 C 0 0 0 0 0 0 -4.7600 -0.9800 0.0000 Cl 0 0 0 0 0 0 2.1900 1.9400 0.0000 Cl 0 0 0 0 0 0 4.4100 -0.2000 0.0000 F 0 0 0 0 0 0 3.3800 -1.9400 0.0000 F 0 0 0 0 0 0 4.7600 -1.6000 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 4 19 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 M END > (1199) ST027748 > (1199) C14H9Cl2F3N2O > (1199) 349.138946533203 > (1199) > (1199) 15 > (1199) G > (1199) 11 > (1199) MyriaScreenII > (1199) http://myriascreen.com/ > (1199) C(c1cc(Cl)c(NC(Nc2ccc(cc2)Cl)=O)cc1)(F)(F)F > (1199) N-(4-chlorophenyl){[2-chloro-4-(trifluoromethyl)phenyl]amino}carboxamide > (1199) 3 > (1199) 4 > (1199) 0 > (1199) -4.67146348953247 > (1199) 5.22044897079468 > (1199) 1 > (1199) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.7400 0.0100 0.0000 C 0 0 0 0 0 0 -2.6400 0.4100 0.0000 C 0 0 0 0 0 0 -3.3300 -0.3300 0.0000 C 0 0 0 0 0 0 -2.8300 -1.1900 0.0000 C 0 0 0 0 0 0 -1.8400 -0.9800 0.0000 S 0 0 0 0 0 0 -3.3300 -2.0600 0.0000 C 0 0 0 0 0 0 -4.3200 -0.3300 0.0000 C 0 0 0 0 0 0 -2.8500 1.4100 0.0000 C 0 0 0 0 0 0 -3.8000 1.7500 0.0000 O 0 0 0 0 0 0 -2.0900 2.0600 0.0000 N 0 0 0 0 0 0 -0.8800 0.5400 0.0000 N 0 0 0 0 0 0 -0.0100 0.0500 0.0000 C 0 0 0 0 0 0 0.8600 0.5700 0.0000 C 0 0 0 0 0 0 1.7300 0.0700 0.0000 C 0 0 0 0 0 0 2.5800 0.5700 0.0000 C 0 0 0 0 0 0 2.5800 1.5600 0.0000 C 0 0 0 0 0 0 3.4400 2.0600 0.0000 C 0 0 0 0 0 0 4.3200 1.5900 0.0000 C 0 0 0 0 0 0 4.3200 0.5900 0.0000 C 0 0 0 0 0 0 3.4600 0.1000 0.0000 C 0 0 0 0 0 0 -0.0200 -0.9600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 6 1 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 1 0 12 21 2 0 13 14 2 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (1200) ST027838 > (1200) C16H16N2O2S > (1200) 300.381317138672 > (1200) > (1200) 15 > (1200) H > (1200) 11 > (1200) MyriaScreenII > (1200) http://myriascreen.com/ > (1200) c1(c(c(C)c(s1)C)C(=O)N)NC(/C=C\c1ccccc1)=O > (1200) 2-((2E)-3-phenylprop-2-enoylamino)-4,5-dimethylthiophene-3-carboxamide > (1200) 4 > (1200) 4 > (1200) 2 > (1200) -4.06787109375 > (1200) 3.09712624549866 > (1200) 2 > (1200) 3 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -1.3000 1.1000 0.0000 C 0 0 0 0 0 0 -1.2900 2.1000 0.0000 C 0 0 0 0 0 0 -2.1600 2.6000 0.0000 C 0 0 0 0 0 0 -3.0200 2.1000 0.0000 N 0 0 0 0 0 0 -3.0300 1.1000 0.0000 C 0 0 0 0 0 0 -2.1600 0.5900 0.0000 N 0 0 0 0 0 0 -3.9000 0.6000 0.0000 C 0 0 0 0 0 0 -4.7600 1.1000 0.0000 C 0 0 0 0 0 0 -4.7600 2.1000 0.0000 C 0 0 0 0 0 0 -3.9000 2.6100 0.0000 C 0 0 0 0 0 0 -3.9000 -0.4000 0.0000 C 0 0 0 0 0 0 -2.1500 3.6100 0.0000 O 0 0 0 0 0 0 -0.4200 2.6000 0.0000 C 0 0 0 0 0 0 0.4400 2.0900 0.0000 C 0 0 0 0 0 0 0.4400 1.0900 0.0000 C 0 0 0 0 0 0 -0.4300 0.5900 0.0000 N 0 0 0 0 0 0 -0.4300 -0.4000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.9000 0.0000 C 0 0 0 0 0 0 -1.3100 -1.9000 0.0000 C 0 0 0 0 0 0 -0.4500 -2.4100 0.0000 N 0 0 0 0 0 0 -0.3400 -3.4000 0.0000 C 0 0 0 0 0 0 0.6300 -3.6100 0.0000 N 0 0 0 0 0 0 1.1300 -2.7400 0.0000 C 0 0 0 0 0 0 0.4700 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5800 0.0000 N 0 0 0 0 0 0 1.3100 2.5800 0.0000 C 0 0 0 0 0 0 1.3200 3.5800 0.0000 O 0 0 0 0 0 0 2.1600 2.0800 0.0000 N 0 0 0 0 0 0 3.0300 2.5700 0.0000 C 0 0 0 0 0 0 3.8900 2.0700 0.0000 C 0 0 0 0 0 0 4.7600 2.5600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 26 1 0 15 16 1 0 15 25 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 24 1 0 21 22 2 0 22 23 1 0 23 24 2 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 M END > (1201) L361925 > (1201) C22H23N7O2 > (1201) 417.470611572266 > (1201) > (1201) 16 > (1201) A > (1201) 2 > (1201) MyriaScreenII > (1201) http://myriascreen.com/ > (1201) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CCCn1cncc1)=N)C(=O)NCC=C > (1201) [1-(3-imidazolylpropyl)-2-imino-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]pyri dino[1,2-a]pyrimidin-3-yl)]-N-prop-2-enylcarboxamide > (1201) 9 > (1201) 4 > (1201) 7 > (1201) -4.51708078384399 > (1201) 2.09584069252014 > (1201) 2 > (1201) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 2.3400 -1.1000 0.0000 C 0 0 0 0 0 0 1.4300 -1.5100 0.0000 C 0 0 0 0 0 0 1.5300 -2.5000 0.0000 S 0 0 0 0 0 0 2.5100 -2.7000 0.0000 C 0 0 0 0 0 0 3.0100 -1.8400 0.0000 C 0 0 0 0 0 0 4.0100 -1.8400 0.0000 C 0 0 0 0 0 0 4.5000 -2.7000 0.0000 C 0 0 0 0 0 0 4.0100 -3.5700 0.0000 C 0 0 0 0 0 0 3.0100 -3.5700 0.0000 C 0 0 0 0 0 0 0.5600 -1.0100 0.0000 N 0 0 0 0 0 0 -0.3100 -1.5100 0.0000 C 0 0 0 0 0 0 -0.3100 -2.5100 0.0000 O 0 0 0 0 0 0 -1.1800 -1.0100 0.0000 C 0 0 0 0 0 0 -2.0400 -1.5200 0.0000 O 0 0 0 0 0 0 -2.9100 -1.0200 0.0000 C 0 0 0 0 0 0 -2.9100 -0.0100 0.0000 C 0 0 0 0 0 0 -3.7700 0.4900 0.0000 C 0 0 0 0 0 0 -4.6400 -0.0200 0.0000 C 0 0 0 0 0 0 -4.6400 -1.0200 0.0000 C 0 0 0 0 0 0 -3.7700 -1.5200 0.0000 C 0 0 0 0 0 0 -5.5000 0.4800 0.0000 O 0 0 0 0 0 0 -5.5000 1.4800 0.0000 C 0 0 0 0 0 0 2.5400 -0.1200 0.0000 C 0 0 0 0 0 0 3.5000 0.1900 0.0000 N 0 0 0 0 0 0 3.7000 1.1700 0.0000 C 0 0 0 0 0 0 4.6100 1.5800 0.0000 C 0 0 0 0 0 0 4.5000 2.5700 0.0000 S 0 0 0 0 0 0 5.5000 2.6300 0.0000 O 0 0 0 0 0 0 4.4600 3.5700 0.0000 O 0 0 0 0 0 0 3.5200 2.7800 0.0000 C 0 0 0 0 0 0 3.0300 1.9200 0.0000 C 0 0 0 0 0 0 1.8000 0.5500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 21 22 1 0 23 24 1 0 23 32 2 0 24 25 1 0 25 26 1 0 25 31 1 0 26 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 30 31 1 0 M END > (1202) L362158 > (1202) C22H26N2O6S2 > (1202) 478.59033203125 > (1202) > (1202) 16 > (1202) B > (1202) 2 > (1202) MyriaScreenII > (1202) http://myriascreen.com/ > (1202) c1(c(sc2c1CCCC2)NC(=O)COc1ccc(cc1)OC)C(NC1CS(=O)(=O)CC1)=O > (1202) N-{3-[N-(1,1-dioxothiolan-3-yl)carbamoyl](4,5,6,7-tetrahydrobenzo[b]thiophen-2 -yl)}-2-(4-methoxyphenoxy)acetamide > (1202) 8 > (1202) 4 > (1202) 4 > (1202) -4.49264287948608 > (1202) 1.70907664299011 > (1202) 6 > (1202) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -0.8100 0.3400 0.0000 C 0 0 0 0 0 0 -0.8100 1.3400 0.0000 C 0 0 0 0 0 0 -1.6800 1.8500 0.0000 C 0 0 0 0 0 0 -2.5500 1.3500 0.0000 N 0 0 0 0 0 0 -2.5500 0.3400 0.0000 C 0 0 0 0 0 0 -1.6900 -0.1600 0.0000 N 0 0 0 0 0 0 -3.4100 -0.1500 0.0000 C 0 0 0 0 0 0 -4.2600 0.3400 0.0000 C 0 0 0 0 0 0 -4.2600 1.3500 0.0000 C 0 0 0 0 0 0 -3.4100 1.8500 0.0000 C 0 0 0 0 0 0 -3.4100 -1.1400 0.0000 C 0 0 0 0 0 0 -1.6700 2.8500 0.0000 O 0 0 0 0 0 0 0.0600 1.8400 0.0000 C 0 0 0 0 0 0 0.9300 1.3300 0.0000 C 0 0 0 0 0 0 0.9300 0.3300 0.0000 C 0 0 0 0 0 0 0.0500 -0.1600 0.0000 N 0 0 0 0 0 0 0.0400 -1.1600 0.0000 C 0 0 0 0 0 0 -0.8200 -1.6600 0.0000 C 0 0 0 0 0 0 -0.9300 -2.6600 0.0000 O 0 0 0 0 0 0 -1.9100 -2.8500 0.0000 C 0 0 0 0 0 0 -2.4100 -1.9900 0.0000 C 0 0 0 0 0 0 -1.7400 -1.2500 0.0000 C 0 0 0 0 0 0 1.7800 -0.1700 0.0000 N 0 0 0 0 0 0 1.8000 1.8200 0.0000 C 0 0 0 0 0 0 2.6600 1.3200 0.0000 O 0 0 0 0 0 0 1.8100 2.8200 0.0000 N 0 0 0 0 0 0 -1.4800 4.6200 0.0000 C 0 0 0 0 0 0 -0.6100 5.1100 0.0000 C 0 0 0 0 0 0 -0.6000 6.1100 0.0000 O 0 0 0 0 0 0 0.2500 4.6000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 24 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 22 1 0 19 20 1 0 20 21 1 0 21 22 1 0 24 25 2 0 24 26 1 0 27 28 1 0 28 29 1 0 28 30 2 0 M END > (1203) L362220 > (1203) C20H23N5O5 > (1203) 413.433319091797 > (1203) > (1203) 16 > (1203) C > (1203) 2 > (1203) MyriaScreenII > (1203) http://myriascreen.com/ > (1203) c12nc3n(cccc3C)c(c1cc(c(n2CC1OCCC1)=N)C(=O)N)=O.CC(O)=O > (1203) 2-imino-10-methyl-5-oxo-1-(oxolan-2-ylmethyl)-1,6-dihydropyridino[2,3-d]pyridi no[1,2-a]pyrimidine-3-carboxamide, acetic acid > (1203) 10 > (1203) 4 > (1203) 4 > (1203) -3.64346599578857 > (1203) 0.429524689912796 > (1203) 5 > (1203) 4 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -1.6600 0.4900 0.0000 C 0 0 0 0 0 0 -1.6600 1.4900 0.0000 C 0 0 0 0 0 0 -2.5300 2.0000 0.0000 C 0 0 0 0 0 0 -3.4000 1.4900 0.0000 N 0 0 0 0 0 0 -3.4000 0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 -0.0100 0.0000 N 0 0 0 0 0 0 -4.2600 -0.0100 0.0000 C 0 0 0 0 0 0 -5.1200 0.4900 0.0000 C 0 0 0 0 0 0 -5.1200 1.4900 0.0000 C 0 0 0 0 0 0 -4.2600 2.0100 0.0000 C 0 0 0 0 0 0 -4.2600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.5200 3.0000 0.0000 O 0 0 0 0 0 0 -0.7900 1.9900 0.0000 C 0 0 0 0 0 0 0.0700 1.4800 0.0000 C 0 0 0 0 0 0 0.0700 0.4800 0.0000 C 0 0 0 0 0 0 -0.8100 -0.0100 0.0000 N 0 0 0 0 0 0 -0.8100 -1.0100 0.0000 C 0 0 0 0 0 0 0.0600 -1.5100 0.0000 C 0 0 0 0 0 0 0.0700 -2.5000 0.0000 O 0 0 0 0 0 0 -0.7900 -3.0000 0.0000 C 0 0 0 0 0 0 -1.6600 -2.5100 0.0000 C 0 0 0 0 0 0 -1.6700 -1.5200 0.0000 O 0 0 0 0 0 0 0.9300 -0.0200 0.0000 N 0 0 0 0 0 0 0.9500 1.9800 0.0000 C 0 0 0 0 0 0 1.8100 1.4700 0.0000 N 0 0 0 0 0 0 2.6700 1.9600 0.0000 C 0 0 0 0 0 0 3.5400 1.4600 0.0000 C 0 0 0 0 0 0 3.6400 0.4700 0.0000 O 0 0 0 0 0 0 4.6100 0.2500 0.0000 C 0 0 0 0 0 0 5.1200 1.1100 0.0000 C 0 0 0 0 0 0 4.4400 1.8600 0.0000 C 0 0 0 0 0 0 0.9500 2.9700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 24 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 24 25 1 0 24 32 2 0 25 26 1 0 26 27 1 0 27 28 1 0 27 31 2 0 28 29 1 0 29 30 2 0 30 31 1 0 M END > (1204) L362336 > (1204) C22H23N5O5 > (1204) 437.455322265625 > (1204) > (1204) 16 > (1204) D > (1204) 2 > (1204) MyriaScreenII > (1204) http://myriascreen.com/ > (1204) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CCOCCO)=N)C(NCc1occc1)=O > (1204) N-(2-furylmethyl){1-[2-(2-hydroxyethoxy)ethyl]-2-imino-10-methyl-5-oxo(1,6-dih ydropyridino[2,3-d]pyridino[1,2-a]pyrimidin-3-yl)}carboxamide > (1204) 10 > (1204) 4 > (1204) 9 > (1204) -3.99155831336975 > (1204) 0.571077346801758 > (1204) 5 > (1204) 3 $$$$ 12131116032D http://www.chemnavigator.com 34 39 0 0 0 0 0 0 0 0999 V2000 1.2300 -0.8800 0.0000 N 0 0 0 0 0 0 0.4200 -1.4700 0.0000 N 0 0 0 0 0 0 -0.3900 -0.9000 0.0000 C 0 0 0 0 0 0 -0.0900 0.0600 0.0000 C 0 0 0 0 0 0 0.9100 0.0800 0.0000 C 0 0 0 0 0 0 1.4900 0.8900 0.0000 C 0 0 0 0 0 0 2.4900 0.8100 0.0000 C 0 0 0 0 0 0 3.0600 1.6100 0.0000 C 0 0 0 0 0 0 2.6500 2.5200 0.0000 C 0 0 0 0 0 0 3.2300 3.3300 0.0000 O 0 0 0 0 0 0 4.2200 3.2400 0.0000 C 0 0 0 0 0 0 4.6300 2.3200 0.0000 C 0 0 0 0 0 0 4.0500 1.5100 0.0000 O 0 0 0 0 0 0 1.6500 2.6100 0.0000 C 0 0 0 0 0 0 1.0700 1.8000 0.0000 C 0 0 0 0 0 0 -0.6900 0.8700 0.0000 C 0 0 0 0 0 0 -1.6900 0.7500 0.0000 C 0 0 0 0 0 0 -2.2800 1.5600 0.0000 C 0 0 0 0 0 0 -1.9800 2.5100 0.0000 N 0 0 0 0 0 0 -2.8000 3.0900 0.0000 C 0 0 0 0 0 0 -3.6100 2.5000 0.0000 C 0 0 0 0 0 0 -3.2900 1.5500 0.0000 S 0 0 0 0 0 0 -4.5200 2.8900 0.0000 C 0 0 0 0 0 0 -4.6300 3.8800 0.0000 C 0 0 0 0 0 0 -3.8300 4.4800 0.0000 C 0 0 0 0 0 0 -2.9200 4.0900 0.0000 C 0 0 0 0 0 0 -2.0900 -0.1700 0.0000 C 0 0 0 0 0 0 -2.4800 -1.0900 0.0000 N 0 0 0 0 0 0 0.4300 -2.4800 0.0000 C 0 0 0 0 0 0 1.2900 -2.9700 0.0000 C 0 0 0 0 0 0 1.3100 -3.9600 0.0000 C 0 0 0 0 0 0 0.4400 -4.4800 0.0000 C 0 0 0 0 0 0 -0.4300 -3.9800 0.0000 C 0 0 0 0 0 0 -0.4400 -2.9900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 1 0 2 29 1 0 3 4 2 0 4 5 1 0 4 16 1 0 5 6 1 0 6 7 2 0 6 15 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 2 0 16 17 2 0 17 18 1 0 17 27 1 0 18 19 2 0 18 22 1 0 19 20 1 0 20 21 2 0 20 26 1 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 27 28 3 0 29 30 1 0 29 34 2 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 M END > (1205) L363340 > (1205) C27H18N4O2S > (1205) 462.531677246094 > (1205) > (1205) 16 > (1205) E > (1205) 2 > (1205) MyriaScreenII > (1205) http://myriascreen.com/ > (1205) n1n(cc(c1c1cc2OCCOc2cc1)/C=C(\c1nc2ccccc2s1)C#N)c1ccccc1 > (1205) (2E)-3-(3-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-1-phenylpyrazol-4-yl)-2-benzothi azol-2-ylprop-2-enenitrile > (1205) 6 > (1205) 3 > (1205) 3 > (1205) -6.23784971237183 > (1205) 6.76894569396973 > (1205) 2 > (1205) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.9500 -0.8300 0.0000 C 0 0 0 0 0 0 0.0400 -0.8400 0.0000 C 0 0 0 0 0 0 0.6300 -0.0400 0.0000 C 0 0 0 0 0 0 1.5800 -0.3600 0.0000 N 0 0 0 0 0 0 1.5600 -1.3500 0.0000 C 0 0 0 0 0 0 0.6100 -1.6500 0.0000 S 0 0 0 0 0 0 2.4100 -1.8600 0.0000 S 0 0 0 0 0 0 2.4300 0.1300 0.0000 C 0 0 0 0 0 0 3.3100 -0.3800 0.0000 C 0 0 0 0 0 0 4.2000 0.1200 0.0000 C 0 0 0 0 0 0 5.0800 -0.4000 0.0000 C 0 0 0 0 0 0 0.3300 0.9000 0.0000 O 0 0 0 0 0 0 -1.5400 -1.6300 0.0000 C 0 0 0 0 0 0 -2.4800 -1.3200 0.0000 N 0 0 0 0 0 0 -2.4700 -0.3200 0.0000 C 0 0 0 0 0 0 -1.5300 -0.0300 0.0000 C 0 0 0 0 0 0 -1.3000 0.9300 0.0000 C 0 0 0 0 0 0 -2.0300 1.6100 0.0000 C 0 0 0 0 0 0 -2.9800 1.3200 0.0000 C 0 0 0 0 0 0 -3.2000 0.3400 0.0000 C 0 0 0 0 0 0 -1.8100 2.6000 0.0000 Br 0 0 0 0 0 0 -3.3100 -1.9100 0.0000 C 0 0 0 0 0 0 -4.2500 -1.4800 0.0000 C 0 0 0 0 0 0 -5.0800 -2.0800 0.0000 C 0 0 0 0 0 0 -1.2300 -2.6000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 13 1 0 1 16 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 1 0 10 11 1 0 13 14 1 0 13 25 2 0 14 15 1 0 14 22 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 22 23 1 0 23 24 1 0 M END > (1206) L363375 > (1206) C18H19BrN2O2S2 > (1206) 439.397125244141 > (1206) > (1206) 16 > (1206) F > (1206) 2 > (1206) MyriaScreenII > (1206) http://myriascreen.com/ > (1206) C1(=C2\C(N(CCCC)C(S2)=S)=O)/C(N(CCC)c2c1cc(cc2)Br)=O > (1206) 5-(5-bromo-2-oxo-1-propylbenzo[d]azolin-3-ylidene)-3-butyl-2-thioxo-1,3-thiazo lidin-4-one > (1206) 4 > (1206) 4 > (1206) 5 > (1206) -5.26587963104248 > (1206) 4.8398003578186 > (1206) 2 > (1206) 0 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 0.3500 -0.1200 0.0000 C 0 0 0 0 0 0 1.2600 0.2900 0.0000 C 0 0 0 0 0 0 1.9300 -0.4500 0.0000 C 0 0 0 0 0 0 1.4300 -1.3200 0.0000 C 0 0 0 0 0 0 0.4500 -1.1200 0.0000 S 0 0 0 0 0 0 1.9300 -2.1800 0.0000 C 0 0 0 0 0 0 2.9300 -2.1800 0.0000 C 0 0 0 0 0 0 3.4200 -1.3200 0.0000 C 0 0 0 0 0 0 2.9200 -0.4500 0.0000 C 0 0 0 0 0 0 1.4600 1.2600 0.0000 C 0 0 0 0 0 0 2.4100 1.5800 0.0000 N 0 0 0 0 0 0 3.1500 0.9100 0.0000 C 0 0 0 0 0 0 4.1100 1.2200 0.0000 C 0 0 0 0 0 0 4.9200 0.6400 0.0000 O 0 0 0 0 0 0 5.7200 1.2300 0.0000 C 0 0 0 0 0 0 5.4100 2.1800 0.0000 C 0 0 0 0 0 0 4.4100 2.1700 0.0000 C 0 0 0 0 0 0 0.7100 1.9300 0.0000 O 0 0 0 0 0 0 -0.5300 0.3700 0.0000 N 0 0 0 0 0 0 -1.3900 -0.1200 0.0000 C 0 0 0 0 0 0 -2.2500 0.3700 0.0000 C 0 0 0 0 0 0 -3.1200 -0.1400 0.0000 O 0 0 0 0 0 0 -3.9900 0.3600 0.0000 C 0 0 0 0 0 0 -3.9900 1.3700 0.0000 C 0 0 0 0 0 0 -3.1200 1.8800 0.0000 F 0 0 0 0 0 0 -4.8600 1.8700 0.0000 C 0 0 0 0 0 0 -5.7200 1.3700 0.0000 C 0 0 0 0 0 0 -5.7200 0.3600 0.0000 C 0 0 0 0 0 0 -4.8600 -0.1400 0.0000 C 0 0 0 0 0 0 -2.2500 1.3700 0.0000 C 0 0 0 0 0 0 -1.3900 -1.1300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 20 21 1 0 20 31 2 0 21 22 1 0 21 30 1 0 22 23 1 0 23 24 1 0 23 29 2 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 M END > (1207) L363987 > (1207) C23H23FN2O4S > (1207) 442.511108398438 > (1207) > (1207) 16 > (1207) G > (1207) 2 > (1207) MyriaScreenII > (1207) http://myriascreen.com/ > (1207) c1(c(c2CCCCc2s1)C(NCc1occc1)=O)NC(C(Oc1c(F)cccc1)C)=O > (1207) 2-(2-fluorophenoxy)-N-{3-[N-(2-furylmethyl)carbamoyl](4,5,6,7-tetrahydrobenzo[ b]thiophen-2-yl)}propanamide > (1207) 6 > (1207) 4 > (1207) 6 > (1207) -5.42256784439087 > (1207) 5.38356256484985 > (1207) 4 > (1207) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -1.7500 -0.6200 0.0000 C 0 0 0 0 0 0 -1.7500 0.3800 0.0000 C 0 0 0 0 0 0 -2.6100 0.8900 0.0000 C 0 0 0 0 0 0 -3.4800 0.3900 0.0000 N 0 0 0 0 0 0 -3.4900 -0.6200 0.0000 C 0 0 0 0 0 0 -2.6200 -1.1200 0.0000 N 0 0 0 0 0 0 -4.3500 -1.1200 0.0000 C 0 0 0 0 0 0 -5.2100 -0.6200 0.0000 C 0 0 0 0 0 0 -5.2100 0.3900 0.0000 C 0 0 0 0 0 0 -4.3500 0.8900 0.0000 C 0 0 0 0 0 0 -2.6100 1.8900 0.0000 O 0 0 0 0 0 0 -0.8800 0.8800 0.0000 C 0 0 0 0 0 0 -0.0100 0.3700 0.0000 C 0 0 0 0 0 0 -0.0200 -0.6300 0.0000 C 0 0 0 0 0 0 -0.8900 -1.1200 0.0000 N 0 0 0 0 0 0 -0.8900 -2.1200 0.0000 C 0 0 0 0 0 0 -0.0400 -2.6300 0.0000 C 0 0 0 0 0 0 0.0500 -3.6100 0.0000 O 0 0 0 0 0 0 1.0300 -3.8200 0.0000 C 0 0 0 0 0 0 1.5400 -2.9600 0.0000 C 0 0 0 0 0 0 0.8700 -2.2100 0.0000 C 0 0 0 0 0 0 0.8400 -1.1400 0.0000 N 0 0 0 0 0 0 0.8500 0.8600 0.0000 C 0 0 0 0 0 0 1.7200 0.3500 0.0000 O 0 0 0 0 0 0 0.8600 1.8700 0.0000 N 0 0 0 0 0 0 1.7300 2.3600 0.0000 C 0 0 0 0 0 0 2.5900 1.8400 0.0000 C 0 0 0 0 0 0 3.4600 2.3400 0.0000 N 0 0 0 0 0 0 3.4700 3.3300 0.0000 C 0 0 0 0 0 0 4.3500 3.8200 0.0000 C 0 0 0 0 0 0 5.2100 3.3000 0.0000 O 0 0 0 0 0 0 5.1900 2.3100 0.0000 C 0 0 0 0 0 0 4.3200 1.8200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 21 1 0 18 19 1 0 19 20 1 0 20 21 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 33 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 M END > (1208) L364177 > (1208) C23H28N6O4 > (1208) 452.513366699219 > (1208) > (1208) 16 > (1208) H > (1208) 2 > (1208) MyriaScreenII > (1208) http://myriascreen.com/ > (1208) c12c(c(=O)n3c(n2)cccc3)cc(c(n1CC1OCCC1)=N)C(=O)NCCN1CCOCC1 > (1208) [2-imino-5-oxo-1-(oxolan-2-ylmethyl)(1,6-dihydropyridino[1,2-a]pyridino[2,3-d] pyrimidin-3-yl)]-N-(2-morpholin-4-ylethyl)carboxamide > (1208) 10 > (1208) 4 > (1208) 5 > (1208) -4.04051399230957 > (1208) 8.16329792141914E-02 > (1208) 4 > (1208) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 0.4300 0.1100 0.0000 C 0 0 0 0 0 0 0.4300 1.1100 0.0000 C 0 0 0 0 0 0 -0.4400 1.6200 0.0000 C 0 0 0 0 0 0 -1.3100 1.1200 0.0000 N 0 0 0 0 0 0 -1.3100 0.1100 0.0000 C 0 0 0 0 0 0 -0.4400 -0.3900 0.0000 N 0 0 0 0 0 0 -2.1700 -0.3800 0.0000 C 0 0 0 0 0 0 -3.0400 0.1100 0.0000 C 0 0 0 0 0 0 -3.0400 1.1200 0.0000 C 0 0 0 0 0 0 -2.1700 1.6300 0.0000 C 0 0 0 0 0 0 -3.9100 1.6200 0.0000 C 0 0 0 0 0 0 -0.4400 2.6200 0.0000 O 0 0 0 0 0 0 1.3000 1.6100 0.0000 C 0 0 0 0 0 0 2.1600 1.1000 0.0000 C 0 0 0 0 0 0 2.1600 0.1100 0.0000 C 0 0 0 0 0 0 1.2800 -0.3900 0.0000 N 0 0 0 0 0 0 1.2800 -1.3800 0.0000 C 0 0 0 0 0 0 2.1300 -1.8900 0.0000 C 0 0 0 0 0 0 2.2400 -2.8700 0.0000 O 0 0 0 0 0 0 3.2100 -3.0900 0.0000 C 0 0 0 0 0 0 3.7100 -2.2300 0.0000 C 0 0 0 0 0 0 3.0400 -1.4900 0.0000 C 0 0 0 0 0 0 3.0200 -0.4100 0.0000 N 0 0 0 0 0 0 3.0300 1.6000 0.0000 C 0 0 0 0 0 0 3.9000 1.0900 0.0000 O 0 0 0 0 0 0 3.0400 2.6000 0.0000 N 0 0 0 0 0 0 3.9100 3.0900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 13 14 2 0 14 15 1 0 14 24 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 21 22 1 0 24 25 2 0 24 26 1 0 26 27 1 0 M END > (1209) L364231 > (1209) C19H17N5O3 > (1209) 363.375885009766 > (1209) > (1209) 16 > (1209) A > (1209) 3 > (1209) MyriaScreenII > (1209) http://myriascreen.com/ > (1209) c12c(c(=O)n3c(n2)ccc(C)c3)cc(c(n1Cc1occc1)=N)C(=O)NC > (1209) [1-(2-furylmethyl)-2-imino-8-methyl-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2 ,3-d]pyrimidin-3-yl)]-N-methylcarboxamide > (1209) 8 > (1209) 4 > (1209) 3 > (1209) -4.09631061553955 > (1209) 1.81283152103424 > (1209) 3 > (1209) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 -0.8800 0.2600 0.0000 C 0 0 0 0 0 0 -0.8800 1.2700 0.0000 C 0 0 0 0 0 0 -1.7500 1.7700 0.0000 C 0 0 0 0 0 0 -2.6100 1.2700 0.0000 N 0 0 0 0 0 0 -2.6200 0.2600 0.0000 C 0 0 0 0 0 0 -1.7500 -0.2400 0.0000 N 0 0 0 0 0 0 -3.4800 -0.2400 0.0000 C 0 0 0 0 0 0 -4.3500 0.2600 0.0000 C 0 0 0 0 0 0 -4.3500 1.2700 0.0000 C 0 0 0 0 0 0 -3.4800 1.7700 0.0000 C 0 0 0 0 0 0 -3.4800 -1.2400 0.0000 C 0 0 0 0 0 0 -1.7500 2.7700 0.0000 O 0 0 0 0 0 0 -0.0100 1.7700 0.0000 C 0 0 0 0 0 0 0.8500 1.2500 0.0000 C 0 0 0 0 0 0 0.8500 0.2500 0.0000 C 0 0 0 0 0 0 -0.0300 -0.2400 0.0000 N 0 0 0 0 0 0 -0.0300 -1.2300 0.0000 C 0 0 0 0 0 0 0.8200 -1.7400 0.0000 C 0 0 0 0 0 0 0.8200 -2.7400 0.0000 N 0 0 0 0 0 0 -0.0400 -3.2200 0.0000 C 0 0 0 0 0 0 -0.0500 -4.2100 0.0000 C 0 0 0 0 0 0 0.8100 -4.7200 0.0000 O 0 0 0 0 0 0 1.6800 -4.2400 0.0000 C 0 0 0 0 0 0 1.6900 -3.2300 0.0000 C 0 0 0 0 0 0 1.7200 -0.2600 0.0000 N 0 0 0 0 0 0 1.7200 1.7400 0.0000 C 0 0 0 0 0 0 1.7300 2.7500 0.0000 N 0 0 0 0 0 0 2.6000 3.2400 0.0000 C 0 0 0 0 0 0 3.4600 2.7300 0.0000 C 0 0 0 0 0 0 4.3300 3.2100 0.0000 C 0 0 0 0 0 0 4.3500 4.2100 0.0000 C 0 0 0 0 0 0 3.4900 4.7200 0.0000 C 0 0 0 0 0 0 2.6100 4.2400 0.0000 C 0 0 0 0 0 0 2.5900 1.2300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 26 1 0 15 16 1 0 15 25 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 26 27 1 0 26 34 2 0 27 28 1 0 28 29 1 0 28 33 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 M END > (1210) L364304 > (1210) C25H32N6O3 > (1210) 464.567718505859 > (1210) > (1210) 16 > (1210) B > (1210) 3 > (1210) MyriaScreenII > (1210) http://myriascreen.com/ > (1210) c12c(c(=O)n3c(n2)c(ccc3)C)cc(c(n1CCN1CCOCC1)=N)C(NC1CCCCC1)=O > (1210) N-cyclohexyl[2-imino-10-methyl-1-(2-morpholin-4-ylethyl)-5-oxo(1,6-dihydropyri dino[2,3-d]pyridino[1,2-a]pyrimidin-3-yl)]carboxamide > (1210) 9 > (1210) 4 > (1210) 4 > (1210) -4.81469869613647 > (1210) 2.34811115264893 > (1210) 3 > (1210) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 0.0000 1.2400 0.0000 C 0 0 0 0 0 0 0.0000 2.2400 0.0000 C 0 0 0 0 0 0 -0.8700 2.7400 0.0000 C 0 0 0 0 0 0 -1.7300 2.2400 0.0000 N 0 0 0 0 0 0 -1.7400 1.2400 0.0000 C 0 0 0 0 0 0 -0.8700 0.7400 0.0000 N 0 0 0 0 0 0 -2.6000 0.7400 0.0000 C 0 0 0 0 0 0 -3.4700 1.2400 0.0000 C 0 0 0 0 0 0 -3.4700 2.2400 0.0000 C 0 0 0 0 0 0 -2.6000 2.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8700 3.7500 0.0000 O 0 0 0 0 0 0 0.8700 2.7400 0.0000 C 0 0 0 0 0 0 1.7300 2.2300 0.0000 C 0 0 0 0 0 0 1.7300 1.2300 0.0000 C 0 0 0 0 0 0 0.8500 0.7400 0.0000 N 0 0 0 0 0 0 0.8500 -0.2500 0.0000 C 0 0 0 0 0 0 1.7000 -0.7700 0.0000 C 0 0 0 0 0 0 1.7000 -1.7600 0.0000 N 0 0 0 0 0 0 0.8400 -2.2500 0.0000 C 0 0 0 0 0 0 0.8300 -3.2400 0.0000 C 0 0 0 0 0 0 1.6900 -3.7500 0.0000 O 0 0 0 0 0 0 2.5600 -3.2600 0.0000 C 0 0 0 0 0 0 2.5700 -2.2600 0.0000 C 0 0 0 0 0 0 2.6000 0.7200 0.0000 N 0 0 0 0 0 0 2.6000 2.7300 0.0000 C 0 0 0 0 0 0 3.4700 3.2200 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 26 1 0 15 16 1 0 15 25 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 26 27 3 0 M END > (1211) L364312 > (1211) C19H20N6O2 > (1211) 364.407043457031 > (1211) > (1211) 16 > (1211) C > (1211) 3 > (1211) MyriaScreenII > (1211) http://myriascreen.com/ > (1211) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CCN1CCOCC1)=N)C#N > (1211) 2-imino-10-methyl-1-(2-morpholin-4-ylethyl)-5-oxo-1,6-dihydropyridino[2,3-d]py ridino[1,2-a]pyrimidine-3-carbonitrile > (1211) 8 > (1211) 4 > (1211) 2 > (1211) -3.54025077819824 > (1211) -0.432009428739548 > (1211) 2 > (1211) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.4900 -0.8500 0.0000 N 0 0 0 0 0 0 -1.4400 -1.1500 0.0000 C 0 0 0 0 0 0 -2.0200 -0.3500 0.0000 N 0 0 0 0 0 0 -1.4500 0.4700 0.0000 N 0 0 0 0 0 0 -0.5100 0.1700 0.0000 C 0 0 0 0 0 0 0.3600 0.6800 0.0000 S 0 0 0 0 0 0 0.3500 1.6700 0.0000 C 0 0 0 0 0 0 1.2200 2.1700 0.0000 C 0 0 0 0 0 0 1.2200 3.1600 0.0000 C 0 0 0 0 0 0 0.3500 3.6700 0.0000 C 0 0 0 0 0 0 2.0700 3.6700 0.0000 C 0 0 0 0 0 0 2.9500 3.1600 0.0000 C 0 0 0 0 0 0 2.9500 2.1700 0.0000 C 0 0 0 0 0 0 2.0700 1.6700 0.0000 C 0 0 0 0 0 0 -1.8000 -2.0600 0.0000 C 0 0 0 0 0 0 -2.8000 -2.2100 0.0000 S 0 0 0 0 0 0 -2.9500 -3.2000 0.0000 C 0 0 0 0 0 0 -2.1000 -3.6700 0.0000 C 0 0 0 0 0 0 -1.3600 -2.9800 0.0000 C 0 0 0 0 0 0 0.3300 -1.4500 0.0000 C 0 0 0 0 0 0 1.2500 -1.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 1 0 M END > (1212) L365823 > (1212) C16H17N3S2 > (1212) 315.463195800781 > (1212) > (1212) 16 > (1212) D > (1212) 3 > (1212) MyriaScreenII > (1212) http://myriascreen.com/ > (1212) n1(c(nnc1SCc1c(C)cccc1)c1sccc1)CC > (1212) 4-ethyl-3-[(2-methylphenyl)methylthio]-5-(2-thienyl)-1,2,4-triazole > (1212) 3 > (1212) 4 > (1212) 5 > (1212) -5.17317819595337 > (1212) 5.61433076858521 > (1212) 0 > (1212) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.2900 -1.6300 0.0000 N 0 0 0 0 0 0 -2.2400 -1.9400 0.0000 C 0 0 0 0 0 0 -2.8300 -1.1300 0.0000 N 0 0 0 0 0 0 -2.2400 -0.3200 0.0000 N 0 0 0 0 0 0 -1.2900 -0.6200 0.0000 C 0 0 0 0 0 0 -0.4300 -0.1200 0.0000 S 0 0 0 0 0 0 -0.4300 0.8800 0.0000 C 0 0 0 0 0 0 0.4300 1.3800 0.0000 C 0 0 0 0 0 0 0.4300 2.3800 0.0000 N 0 0 0 0 0 0 1.3000 2.8900 0.0000 C 0 0 0 0 0 0 2.1600 2.3900 0.0000 C 0 0 0 0 0 0 3.0300 2.8900 0.0000 C 0 0 0 0 0 0 3.0300 3.8900 0.0000 C 0 0 0 0 0 0 3.9000 4.4000 0.0000 Br 0 0 0 0 0 0 2.1600 4.3900 0.0000 C 0 0 0 0 0 0 1.3000 3.8900 0.0000 C 0 0 0 0 0 0 1.3000 0.8800 0.0000 O 0 0 0 0 0 0 -2.6500 -2.8400 0.0000 C 0 0 0 0 0 0 -3.6400 -2.9000 0.0000 S 0 0 0 0 0 0 -3.9000 -3.8600 0.0000 C 0 0 0 0 0 0 -3.0700 -4.4000 0.0000 C 0 0 0 0 0 0 -2.2900 -3.7800 0.0000 C 0 0 0 0 0 0 -0.4800 -2.2200 0.0000 C 0 0 0 0 0 0 0.4400 -1.8100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 23 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 10 16 2 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 1 0 M END > (1213) L366102 > (1213) C16H15BrN4OS2 > (1213) 423.357452392578 > (1213) > (1213) 16 > (1213) E > (1213) 3 > (1213) MyriaScreenII > (1213) http://myriascreen.com/ > (1213) n1(c(nnc1SCC(Nc1ccc(cc1)Br)=O)c1sccc1)CC > (1213) N-(4-bromophenyl)-2-(4-ethyl-5-(2-thienyl)(1,2,4-triazol-3-ylthio))acetamide > (1213) 5 > (1213) 4 > (1213) 5 > (1213) -5.18403768539429 > (1213) 5.36096048355103 > (1213) 1 > (1213) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.2900 -1.6300 0.0000 N 0 0 0 0 0 0 -2.2400 -1.9400 0.0000 C 0 0 0 0 0 0 -2.8300 -1.1300 0.0000 N 0 0 0 0 0 0 -2.2400 -0.3200 0.0000 N 0 0 0 0 0 0 -1.2900 -0.6200 0.0000 C 0 0 0 0 0 0 -0.4300 -0.1200 0.0000 S 0 0 0 0 0 0 -0.4300 0.8800 0.0000 C 0 0 0 0 0 0 0.4300 1.3800 0.0000 C 0 0 0 0 0 0 0.4300 2.3800 0.0000 N 0 0 0 0 0 0 1.3000 2.8900 0.0000 C 0 0 0 0 0 0 2.1600 2.3900 0.0000 C 0 0 0 0 0 0 3.0300 2.8900 0.0000 C 0 0 0 0 0 0 3.0300 3.8900 0.0000 C 0 0 0 0 0 0 3.9000 4.4000 0.0000 Cl 0 0 0 0 0 0 2.1600 4.3900 0.0000 C 0 0 0 0 0 0 1.3000 3.8900 0.0000 C 0 0 0 0 0 0 1.3000 0.8800 0.0000 O 0 0 0 0 0 0 -2.6500 -2.8400 0.0000 C 0 0 0 0 0 0 -3.6400 -2.9000 0.0000 S 0 0 0 0 0 0 -3.9000 -3.8600 0.0000 C 0 0 0 0 0 0 -3.0700 -4.4000 0.0000 C 0 0 0 0 0 0 -2.2900 -3.7800 0.0000 C 0 0 0 0 0 0 -0.4800 -2.2200 0.0000 C 0 0 0 0 0 0 0.4400 -1.8100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 23 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 10 16 2 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 1 0 M END > (1214) L366110 > (1214) C16H15ClN4OS2 > (1214) 378.906158447266 > (1214) > (1214) 16 > (1214) F > (1214) 3 > (1214) MyriaScreenII > (1214) http://myriascreen.com/ > (1214) n1(c(nnc1SCC(Nc1ccc(cc1)Cl)=O)c1sccc1)CC > (1214) N-(4-chlorophenyl)-2-(4-ethyl-5-(2-thienyl)(1,2,4-triazol-3-ylthio))acetamide > (1214) 5 > (1214) 4 > (1214) 5 > (1214) -5.09165954589844 > (1214) 5.14252233505249 > (1214) 1 > (1214) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.9900 -0.4900 0.0000 N 0 0 0 0 0 0 1.7200 -1.1400 0.0000 C 0 0 0 0 0 0 1.3200 -2.0500 0.0000 N 0 0 0 0 0 0 0.3200 -1.9500 0.0000 N 0 0 0 0 0 0 0.1100 -0.9600 0.0000 C 0 0 0 0 0 0 -0.7600 -0.4900 0.0000 S 0 0 0 0 0 0 -1.6300 -0.9600 0.0000 C 0 0 0 0 0 0 -2.5100 -0.4600 0.0000 C 0 0 0 0 0 0 -3.3800 -0.9600 0.0000 C 0 0 0 0 0 0 -4.2600 -0.4600 0.0000 C 0 0 0 0 0 0 -4.2600 0.5400 0.0000 C 0 0 0 0 0 0 -3.3800 1.0500 0.0000 C 0 0 0 0 0 0 -2.5400 0.5400 0.0000 C 0 0 0 0 0 0 -3.3800 2.0500 0.0000 C 0 0 0 0 0 0 -3.3800 -1.9600 0.0000 C 0 0 0 0 0 0 2.7200 -1.0200 0.0000 C 0 0 0 0 0 0 3.3200 -1.8100 0.0000 O 0 0 0 0 0 0 4.2600 -1.5000 0.0000 C 0 0 0 0 0 0 4.2600 -0.5200 0.0000 C 0 0 0 0 0 0 3.2900 -0.2200 0.0000 C 0 0 0 0 0 0 1.1100 0.5400 0.0000 C 0 0 0 0 0 0 0.3000 1.1400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 1 0 M END > (1215) L367060 > (1215) C17H19N3OS > (1215) 313.423492431641 > (1215) > (1215) 16 > (1215) G > (1215) 3 > (1215) MyriaScreenII > (1215) http://myriascreen.com/ > (1215) n1(c(nnc1SCc1c(ccc(c1)C)C)c1occc1)CC > (1215) 3-[(2,5-dimethylphenyl)methylthio]-4-ethyl-5-(2-furyl)-1,2,4-triazole > (1215) 4 > (1215) 4 > (1215) 5 > (1215) -5.12970447540283 > (1215) 5.51086044311523 > (1215) 1 > (1215) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 1.5300 -0.2300 0.0000 N 0 0 0 0 0 0 2.2800 -0.8700 0.0000 C 0 0 0 0 0 0 1.9100 -1.7900 0.0000 N 0 0 0 0 0 0 0.9100 -1.7200 0.0000 N 0 0 0 0 0 0 0.6500 -0.7400 0.0000 C 0 0 0 0 0 0 -0.2200 -0.2600 0.0000 S 0 0 0 0 0 0 -1.0700 -0.8000 0.0000 C 0 0 0 0 0 0 -1.9700 -0.2900 0.0000 C 0 0 0 0 0 0 -2.8700 -0.6900 0.0000 N 0 0 0 0 0 0 -3.5600 0.0400 0.0000 C 0 0 0 0 0 0 -3.0500 0.9100 0.0000 C 0 0 0 0 0 0 -2.0900 0.6900 0.0000 N 0 0 0 0 0 0 -3.5600 1.7900 0.0000 C 0 0 0 0 0 0 -4.5500 1.7900 0.0000 C 0 0 0 0 0 0 -5.0500 0.9100 0.0000 C 0 0 0 0 0 0 -4.5500 0.0600 0.0000 C 0 0 0 0 0 0 3.2100 -0.5000 0.0000 C 0 0 0 0 0 0 4.0000 -1.0900 0.0000 N 0 0 0 0 0 0 4.9200 -0.7400 0.0000 C 0 0 0 0 0 0 5.0500 0.2500 0.0000 C 0 0 0 0 0 0 4.2900 0.8800 0.0000 C 0 0 0 0 0 0 3.3500 0.4900 0.0000 C 0 0 0 0 0 0 1.6100 0.7800 0.0000 C 0 0 0 0 0 0 0.7700 1.3400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 23 1 0 2 3 2 0 2 17 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 1 0 M END > (1216) L367699 > (1216) C17H16N6S > (1216) 336.420471191406 > (1216) > (1216) 16 > (1216) H > (1216) 3 > (1216) MyriaScreenII > (1216) http://myriascreen.com/ > (1216) n1(c(nnc1SCc1nc2ccccc2[nH]1)c1ncccc1)CC > (1216) 3-(benzimidazol-2-ylmethylthio)-4-ethyl-5-(2-pyridyl)-1,2,4-triazole > (1216) 6 > (1216) 4 > (1216) 4 > (1216) -4.68389081954956 > (1216) 3.79545283317566 > (1216) 0 > (1216) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.0700 0.9400 0.0000 N 0 0 0 0 0 0 0.3600 1.8800 0.0000 C 0 0 0 0 0 0 1.3600 1.9100 0.0000 N 0 0 0 0 0 0 1.6700 0.9400 0.0000 N 0 0 0 0 0 0 0.9000 0.3700 0.0000 C 0 0 0 0 0 0 0.9700 -0.6200 0.0000 S 0 0 0 0 0 0 0.1300 -1.2000 0.0000 C 0 0 0 0 0 0 0.2100 -2.1900 0.0000 C 0 0 0 0 0 0 1.0900 -2.6200 0.0000 C 0 0 0 0 0 0 1.1800 -3.6400 0.0000 C 0 0 0 0 0 0 0.3400 -4.1800 0.0000 C 0 0 0 0 0 0 -0.5600 -3.7400 0.0000 C 0 0 0 0 0 0 -0.6200 -2.7300 0.0000 C 0 0 0 0 0 0 -1.4100 -4.2900 0.0000 C 0 0 0 0 0 0 1.9600 -2.0700 0.0000 C 0 0 0 0 0 0 -0.3200 2.6000 0.0000 C 0 0 0 0 0 0 -0.0200 3.5700 0.0000 N 0 0 0 0 0 0 -0.6800 4.2900 0.0000 C 0 0 0 0 0 0 -1.6600 4.0700 0.0000 C 0 0 0 0 0 0 -1.9600 3.1100 0.0000 C 0 0 0 0 0 0 -1.2900 2.3900 0.0000 C 0 0 0 0 0 0 -0.8900 0.6100 0.0000 C 0 0 0 0 0 0 -1.1000 -0.3800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 22 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 1 0 M END > (1217) L367893 > (1217) C18H20N4S > (1217) 324.449768066406 > (1217) > (1217) 16 > (1217) A > (1217) 4 > (1217) MyriaScreenII > (1217) http://myriascreen.com/ > (1217) n1(c(nnc1SCc1c(ccc(c1)C)C)c1ncccc1)CC > (1217) 3-[(2,5-dimethylphenyl)methylthio]-4-ethyl-5-(2-pyridyl)-1,2,4-triazole > (1217) 4 > (1217) 4 > (1217) 5 > (1217) -5.107834815979 > (1217) 5.06378269195557 > (1217) 0 > (1217) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.1200 1.3100 0.0000 N 0 0 0 0 0 0 0.4300 2.2600 0.0000 C 0 0 0 0 0 0 1.4300 2.2600 0.0000 N 0 0 0 0 0 0 1.7400 1.3100 0.0000 N 0 0 0 0 0 0 0.9400 0.7200 0.0000 C 0 0 0 0 0 0 0.9400 -0.2700 0.0000 S 0 0 0 0 0 0 0.0700 -0.7800 0.0000 C 0 0 0 0 0 0 0.0700 -1.7800 0.0000 C 0 0 0 0 0 0 0.9400 -2.2800 0.0000 C 0 0 0 0 0 0 0.9400 -3.2900 0.0000 C 0 0 0 0 0 0 0.0700 -3.7900 0.0000 C 0 0 0 0 0 0 0.0700 -4.7900 0.0000 F 0 0 0 0 0 0 -0.7900 -3.2900 0.0000 C 0 0 0 0 0 0 -0.7900 -2.2800 0.0000 C 0 0 0 0 0 0 -0.1600 3.0700 0.0000 C 0 0 0 0 0 0 -1.1500 2.9600 0.0000 C 0 0 0 0 0 0 -1.7400 3.7700 0.0000 N 0 0 0 0 0 0 -1.3300 4.6800 0.0000 C 0 0 0 0 0 0 -0.3400 4.7900 0.0000 C 0 0 0 0 0 0 0.2500 3.9800 0.0000 C 0 0 0 0 0 0 -0.8200 1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (1218) L404713 > (1218) C15H13FN4S > (1218) 300.359588623047 > (1218) > (1218) 16 > (1218) B > (1218) 4 > (1218) MyriaScreenII > (1218) http://myriascreen.com/ > (1218) n1(c(nnc1SCc1ccc(cc1)F)c1cnccc1)C > (1218) 3-[(4-fluorophenyl)methylthio]-4-methyl-5-(3-pyridyl)-1,2,4-triazole > (1218) 4 > (1218) 4 > (1218) 3 > (1218) -4.29865217208862 > (1218) 3.10350131988525 > (1218) 0 > (1218) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.2500 0.9600 0.0000 N 0 0 0 0 0 0 0.5500 1.9100 0.0000 C 0 0 0 0 0 0 1.5500 1.9100 0.0000 N 0 0 0 0 0 0 1.8600 0.9600 0.0000 N 0 0 0 0 0 0 1.0600 0.3700 0.0000 C 0 0 0 0 0 0 1.0600 -0.6300 0.0000 S 0 0 0 0 0 0 1.9200 -1.1300 0.0000 C 0 0 0 0 0 0 1.9200 -2.1300 0.0000 C 0 0 0 0 0 0 1.0600 -2.6300 0.0000 C 0 0 0 0 0 0 1.0600 -3.6400 0.0000 C 0 0 0 0 0 0 1.9200 -4.1400 0.0000 C 0 0 0 0 0 0 1.9200 -5.1400 0.0000 F 0 0 0 0 0 0 2.7900 -3.6400 0.0000 C 0 0 0 0 0 0 2.7900 -2.6300 0.0000 C 0 0 0 0 0 0 -0.0400 2.7200 0.0000 C 0 0 0 0 0 0 -1.0300 2.6100 0.0000 C 0 0 0 0 0 0 -1.6200 3.4200 0.0000 C 0 0 0 0 0 0 -1.2100 4.3300 0.0000 C 0 0 0 0 0 0 -0.2200 4.4400 0.0000 C 0 0 0 0 0 0 0.3700 3.6300 0.0000 C 0 0 0 0 0 0 -1.8000 5.1400 0.0000 O 0 0 0 0 0 0 -2.7900 5.0300 0.0000 C 0 0 0 0 0 0 -0.7000 0.6500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 23 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 M END > (1219) L404764 > (1219) C16H15FN4OS > (1219) 330.385864257813 > (1219) > (1219) 16 > (1219) C > (1219) 4 > (1219) MyriaScreenII > (1219) http://myriascreen.com/ > (1219) n1(c(nnc1SCc1ccc(cc1)F)c1ccc(cc1)OC)N > (1219) 3-[(4-fluorophenyl)methylthio]-5-(4-methoxyphenyl)-1,2,4-triazole-4-ylamine > (1219) 5 > (1219) 4 > (1219) 2 > (1219) -4.68399810791016 > (1219) 4.5208797454834 > (1219) 1 > (1219) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.1200 1.5600 0.0000 N 0 0 0 0 0 0 0.4300 2.5100 0.0000 C 0 0 0 0 0 0 1.4300 2.5100 0.0000 N 0 0 0 0 0 0 1.7400 1.5600 0.0000 N 0 0 0 0 0 0 0.9300 0.9700 0.0000 C 0 0 0 0 0 0 0.9300 -0.0200 0.0000 S 0 0 0 0 0 0 0.0700 -0.5200 0.0000 C 0 0 0 0 0 0 0.0700 -1.5200 0.0000 C 0 0 0 0 0 0 -0.8000 -2.0300 0.0000 C 0 0 0 0 0 0 -0.8000 -3.0300 0.0000 C 0 0 0 0 0 0 0.0700 -3.5300 0.0000 C 0 0 0 0 0 0 0.0700 -4.5400 0.0000 C 0 0 0 0 0 0 -0.8000 -5.0400 0.0000 C 0 0 0 0 0 0 -1.6600 -4.5400 0.0000 C 0 0 0 0 0 0 -1.6600 -3.5300 0.0000 C 0 0 0 0 0 0 -0.1600 3.3200 0.0000 C 0 0 0 0 0 0 0.2500 4.2300 0.0000 N 0 0 0 0 0 0 -0.3400 5.0400 0.0000 C 0 0 0 0 0 0 -1.3300 4.9300 0.0000 C 0 0 0 0 0 0 -1.7400 4.0200 0.0000 C 0 0 0 0 0 0 -1.1500 3.2100 0.0000 C 0 0 0 0 0 0 -0.8300 1.2500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 22 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (1220) L405779 > (1220) C16H15N5S > (1220) 309.394805908203 > (1220) > (1220) 16 > (1220) D > (1220) 4 > (1220) MyriaScreenII > (1220) http://myriascreen.com/ > (1220) n1(c(nnc1SC\C=C\c1ccccc1)c1ncccc1)N > (1220) 3-((2E)-3-phenylprop-2-enylthio)-5-(2-pyridyl)-1,2,4-triazole-4-ylamine > (1220) 5 > (1220) 4 > (1220) 4 > (1220) -4.58116340637207 > (1220) 4.15147686004639 > (1220) 0 > (1220) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 0.6200 1.8000 0.0000 N 0 0 0 0 0 0 0.9300 2.7500 0.0000 C 0 0 0 0 0 0 1.9300 2.7500 0.0000 N 0 0 0 0 0 0 2.2400 1.8000 0.0000 N 0 0 0 0 0 0 1.4400 1.2100 0.0000 C 0 0 0 0 0 0 1.4400 0.2100 0.0000 S 0 0 0 0 0 0 2.3000 -0.2900 0.0000 C 0 0 0 0 0 0 2.3000 -1.2900 0.0000 C 0 0 0 0 0 0 1.4400 -1.7900 0.0000 C 0 0 0 0 0 0 1.4400 -2.8000 0.0000 C 0 0 0 0 0 0 2.3000 -3.3000 0.0000 C 0 0 0 0 0 0 2.3000 -4.3000 0.0000 C 0 0 0 0 0 0 2.3000 -5.2800 0.0000 N 0 0 0 0 0 0 3.1700 -2.8000 0.0000 C 0 0 0 0 0 0 3.1700 -1.7900 0.0000 C 0 0 0 0 0 0 0.3400 3.5600 0.0000 C 0 0 0 0 0 0 -0.6500 3.4600 0.0000 C 0 0 0 0 0 0 -1.2400 4.2600 0.0000 N 0 0 0 0 0 0 -0.8400 5.1800 0.0000 C 0 0 0 0 0 0 0.1600 5.2800 0.0000 C 0 0 0 0 0 0 0.7500 4.4700 0.0000 C 0 0 0 0 0 0 -0.3200 1.4900 0.0000 C 0 0 0 0 0 0 -0.5300 0.5100 0.0000 C 0 0 0 0 0 0 -1.4800 0.2000 0.0000 C 0 0 0 0 0 0 -2.2200 0.8700 0.0000 C 0 0 0 0 0 0 -2.0200 1.8500 0.0000 C 0 0 0 0 0 0 -1.0700 2.1600 0.0000 C 0 0 0 0 0 0 -3.1700 0.5600 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 22 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 15 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 3 0 14 15 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 1 0 22 27 2 0 23 24 2 0 24 25 1 0 25 26 2 0 25 28 1 0 26 27 1 0 M END > (1221) L406090 > (1221) C21H14BrN5S > (1221) 448.345855712891 > (1221) > (1221) 16 > (1221) E > (1221) 4 > (1221) MyriaScreenII > (1221) http://myriascreen.com/ > (1221) n1(c(nnc1SCc1ccc(C#N)cc1)c1cnccc1)c1ccc(Br)cc1 > (1221) 4-{[4-(4-bromophenyl)-5-(3-pyridyl)-1,2,4-triazol-3-ylthio]methyl}benzenecarbo nitrile > (1221) 5 > (1221) 4 > (1221) 3 > (1221) -5.32788038253784 > (1221) 4.75797605514526 > (1221) 0 > (1221) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.7700 0.8100 0.0000 N 0 0 0 0 0 0 -0.4700 1.7500 0.0000 C 0 0 0 0 0 0 0.5300 1.7500 0.0000 N 0 0 0 0 0 0 0.8400 0.8100 0.0000 N 0 0 0 0 0 0 0.0400 0.2200 0.0000 C 0 0 0 0 0 0 0.0400 -0.7800 0.0000 S 0 0 0 0 0 0 0.9000 -1.2800 0.0000 C 0 0 0 0 0 0 0.9000 -2.2800 0.0000 C 0 0 0 0 0 0 1.7700 -2.7900 0.0000 C 0 0 0 0 0 0 2.6400 -2.2900 0.0000 F 0 0 0 0 0 0 1.7700 -3.7900 0.0000 C 0 0 0 0 0 0 0.9000 -4.2900 0.0000 C 0 0 0 0 0 0 0.0400 -3.7900 0.0000 C 0 0 0 0 0 0 0.0400 -2.7900 0.0000 C 0 0 0 0 0 0 -1.0600 2.5700 0.0000 C 0 0 0 0 0 0 -2.0500 2.4600 0.0000 N 0 0 0 0 0 0 -2.6400 3.2700 0.0000 C 0 0 0 0 0 0 -2.2400 4.1800 0.0000 C 0 0 0 0 0 0 -1.2400 4.2900 0.0000 C 0 0 0 0 0 0 -0.6500 3.4800 0.0000 C 0 0 0 0 0 0 -1.7200 0.4900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (1222) L406635 > (1222) C14H12FN5S > (1222) 301.347381591797 > (1222) > (1222) 16 > (1222) F > (1222) 4 > (1222) MyriaScreenII > (1222) http://myriascreen.com/ > (1222) n1(c(nnc1SCc1c(F)cccc1)c1ncccc1)N > (1222) 3-[(2-fluorophenyl)methylthio]-5-(2-pyridyl)-1,2,4-triazole-4-ylamine > (1222) 5 > (1222) 4 > (1222) 4 > (1222) -4.20427513122559 > (1222) 3.36936736106873 > (1222) 0 > (1222) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.3600 -1.3300 0.0000 N 0 0 0 0 0 0 -2.3600 -1.2800 0.0000 C 0 0 0 0 0 0 -2.6200 -0.3100 0.0000 N 0 0 0 0 0 0 -1.7900 0.2400 0.0000 N 0 0 0 0 0 0 -1.0100 -0.3900 0.0000 C 0 0 0 0 0 0 -0.0400 -0.1300 0.0000 S 0 0 0 0 0 0 0.2200 0.8400 0.0000 C 0 0 0 0 0 0 1.1800 1.1000 0.0000 C 0 0 0 0 0 0 1.4400 2.0700 0.0000 C 0 0 0 0 0 0 2.4100 2.3300 0.0000 C 0 0 0 0 0 0 3.1100 1.6300 0.0000 C 0 0 0 0 0 0 4.0800 1.8900 0.0000 C 0 0 0 0 0 0 4.3400 2.8600 0.0000 C 0 0 0 0 0 0 3.6300 3.5600 0.0000 C 0 0 0 0 0 0 2.6600 3.3000 0.0000 C 0 0 0 0 0 0 -2.9900 -2.0500 0.0000 C 0 0 0 0 0 0 -3.9900 -2.0000 0.0000 O 0 0 0 0 0 0 -4.3400 -2.9400 0.0000 C 0 0 0 0 0 0 -3.5600 -3.5600 0.0000 C 0 0 0 0 0 0 -2.7300 -3.0200 0.0000 C 0 0 0 0 0 0 -0.8100 -2.1600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (1223) L406732 > (1223) C16H15N3OS > (1223) 297.380706787109 > (1223) > (1223) 16 > (1223) G > (1223) 4 > (1223) MyriaScreenII > (1223) http://myriascreen.com/ > (1223) n1(c(nnc1SC\C=C\c1ccccc1)c1occc1)C > (1223) 3-((2E)-3-phenylprop-2-enylthio)-5-(2-furyl)-4-methyl-1,2,4-triazole > (1223) 4 > (1223) 4 > (1223) 4 > (1223) -4.82922172546387 > (1223) 4.81569528579712 > (1223) 1 > (1223) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.1200 1.5500 0.0000 N 0 0 0 0 0 0 0.4300 2.5100 0.0000 C 0 0 0 0 0 0 1.4300 2.5100 0.0000 N 0 0 0 0 0 0 1.7400 1.5600 0.0000 N 0 0 0 0 0 0 0.9400 0.9700 0.0000 C 0 0 0 0 0 0 0.9400 -0.0300 0.0000 S 0 0 0 0 0 0 0.0700 -0.5300 0.0000 C 0 0 0 0 0 0 0.0700 -1.5300 0.0000 C 0 0 0 0 0 0 -0.7900 -2.0300 0.0000 C 0 0 0 0 0 0 -0.7900 -3.0400 0.0000 C 0 0 0 0 0 0 0.0700 -3.5400 0.0000 C 0 0 0 0 0 0 0.9400 -3.0400 0.0000 C 0 0 0 0 0 0 0.9400 -2.0300 0.0000 C 0 0 0 0 0 0 0.0700 -4.5400 0.0000 O 0 0 0 0 0 0 -0.8000 -5.0300 0.0000 C 0 0 0 0 0 0 -0.1600 3.3100 0.0000 C 0 0 0 0 0 0 -1.1500 3.2100 0.0000 C 0 0 0 0 0 0 -1.7400 4.0100 0.0000 N 0 0 0 0 0 0 -1.3300 4.9300 0.0000 C 0 0 0 0 0 0 -0.3400 5.0300 0.0000 C 0 0 0 0 0 0 0.2500 4.2300 0.0000 C 0 0 0 0 0 0 -0.8200 1.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 22 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (1224) L406902 > (1224) C16H16N4OS > (1224) 312.395385742188 > (1224) > (1224) 16 > (1224) H > (1224) 4 > (1224) MyriaScreenII > (1224) http://myriascreen.com/ > (1224) n1(c(nnc1SCc1ccc(OC)cc1)c1cnccc1)C > (1224) 4-methoxy-1-[(4-methyl-5-(3-pyridyl)(1,2,4-triazol-3-ylthio))methyl]benzene > (1224) 5 > (1224) 4 > (1224) 3 > (1224) -4.36722946166992 > (1224) 2.98768544197083 > (1224) 1 > (1224) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.0900 0.8100 0.0000 N 0 0 0 0 0 0 0.4000 1.7600 0.0000 C 0 0 0 0 0 0 1.4000 1.7600 0.0000 N 0 0 0 0 0 0 1.7100 0.8100 0.0000 N 0 0 0 0 0 0 0.9000 0.2200 0.0000 C 0 0 0 0 0 0 0.9000 -0.7700 0.0000 S 0 0 0 0 0 0 0.0400 -1.2800 0.0000 C 0 0 0 0 0 0 0.0400 -2.2800 0.0000 C 0 0 0 0 0 0 0.9100 -2.7800 0.0000 C 0 0 0 0 0 0 0.9100 -3.7900 0.0000 C 0 0 0 0 0 0 1.7700 -4.2900 0.0000 F 0 0 0 0 0 0 0.0400 -4.2900 0.0000 C 0 0 0 0 0 0 -0.8200 -3.7900 0.0000 C 0 0 0 0 0 0 -0.8200 -2.7800 0.0000 C 0 0 0 0 0 0 -0.1900 2.5700 0.0000 C 0 0 0 0 0 0 -1.1800 2.4600 0.0000 C 0 0 0 0 0 0 -1.7700 3.2700 0.0000 N 0 0 0 0 0 0 -1.3700 4.1800 0.0000 C 0 0 0 0 0 0 -0.3700 4.2900 0.0000 C 0 0 0 0 0 0 0.2100 3.4800 0.0000 C 0 0 0 0 0 0 -0.8600 0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (1225) L407070 > (1225) C15H13FN4S > (1225) 300.359588623047 > (1225) > (1225) 16 > (1225) A > (1225) 5 > (1225) MyriaScreenII > (1225) http://myriascreen.com/ > (1225) n1(c(nnc1SCc1cc(F)ccc1)c1cnccc1)C > (1225) 3-[(3-fluorophenyl)methylthio]-4-methyl-5-(3-pyridyl)-1,2,4-triazole > (1225) 4 > (1225) 4 > (1225) 4 > (1225) -4.30130672454834 > (1225) 3.11388349533081 > (1225) 0 > (1225) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.8800 -0.1300 0.0000 N 0 0 0 0 0 0 -0.2600 0.6400 0.0000 C 0 0 0 0 0 0 0.6700 0.2900 0.0000 N 0 0 0 0 0 0 0.6200 -0.7000 0.0000 N 0 0 0 0 0 0 -0.3300 -0.9600 0.0000 C 0 0 0 0 0 0 -0.3300 -1.9600 0.0000 S 0 0 0 0 0 0 0.5300 -2.4600 0.0000 C 0 0 0 0 0 0 0.5300 -3.4600 0.0000 C 0 0 0 0 0 0 1.4100 -3.9600 0.0000 C 0 0 0 0 0 0 2.2700 -3.4700 0.0000 F 0 0 0 0 0 0 1.4100 -4.9800 0.0000 C 0 0 0 0 0 0 0.5300 -5.4800 0.0000 C 0 0 0 0 0 0 -0.3300 -4.9800 0.0000 C 0 0 0 0 0 0 -0.3300 -3.9600 0.0000 C 0 0 0 0 0 0 -0.5200 1.6100 0.0000 C 0 0 0 0 0 0 0.1800 2.3100 0.0000 C 0 0 0 0 0 0 -0.0800 3.2800 0.0000 C 0 0 0 0 0 0 -1.0500 3.5400 0.0000 C 0 0 0 0 0 0 -1.3100 4.5000 0.0000 C 0 0 0 0 0 0 -1.5700 5.4800 0.0000 C 0 0 0 0 0 0 -2.2700 4.2500 0.0000 C 0 0 0 0 0 0 -0.3400 4.7600 0.0000 C 0 0 0 0 0 0 -1.7500 2.8200 0.0000 C 0 0 0 0 0 0 -1.4800 1.8600 0.0000 C 0 0 0 0 0 0 -1.8800 -0.0800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 25 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 15 24 2 0 16 17 2 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 1 0 19 21 1 0 19 22 1 0 23 24 1 0 M END > (1226) L407240 > (1226) C19H21FN4S > (1226) 356.467102050781 > (1226) > (1226) 16 > (1226) B > (1226) 5 > (1226) MyriaScreenII > (1226) http://myriascreen.com/ > (1226) n1(c(nnc1SCc1c(F)cccc1)c1ccc(C(C)(C)C)cc1)N > (1226) 5-[4-(tert-butyl)phenyl]-3-[(2-fluorophenyl)methylthio]-1,2,4-triazole-4-ylami ne > (1226) 4 > (1226) 3 > (1226) 3 > (1226) -5.52670192718506 > (1226) 6.63198041915894 > (1226) 0 > (1226) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.4300 -0.0800 0.0000 N 0 0 0 0 0 0 -2.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -2.8800 0.6400 0.0000 N 0 0 0 0 0 0 -2.1700 1.3600 0.0000 N 0 0 0 0 0 0 -1.2800 0.9100 0.0000 C 0 0 0 0 0 0 -0.3900 1.3600 0.0000 S 0 0 0 0 0 0 0.4500 0.8200 0.0000 C 0 0 0 0 0 0 1.3400 1.2800 0.0000 C 0 0 0 0 0 0 1.3900 2.2800 0.0000 C 0 0 0 0 0 0 2.2800 2.7400 0.0000 C 0 0 0 0 0 0 3.1200 2.2000 0.0000 C 0 0 0 0 0 0 4.0100 2.6600 0.0000 F 0 0 0 0 0 0 3.0700 1.2000 0.0000 C 0 0 0 0 0 0 2.1800 0.7400 0.0000 C 0 0 0 0 0 0 -2.8700 -1.1400 0.0000 C 0 0 0 0 0 0 -3.8600 -1.3000 0.0000 O 0 0 0 0 0 0 -4.0100 -2.2800 0.0000 C 0 0 0 0 0 0 -3.1200 -2.7400 0.0000 C 0 0 0 0 0 0 -2.4100 -2.0300 0.0000 C 0 0 0 0 0 0 -0.7200 -0.7900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (1227) L408042 > (1227) C14H12FN3OS > (1227) 289.333312988281 > (1227) > (1227) 16 > (1227) C > (1227) 5 > (1227) MyriaScreenII > (1227) http://myriascreen.com/ > (1227) n1(c(nnc1SCc1ccc(cc1)F)c1occc1)C > (1227) 3-[(4-fluorophenyl)methylthio]-5-(2-furyl)-4-methyl-1,2,4-triazole > (1227) 4 > (1227) 4 > (1227) 3 > (1227) -4.43761348724365 > (1227) 3.9806489944458 > (1227) 1 > (1227) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.1200 1.5600 0.0000 N 0 0 0 0 0 0 0.4300 2.5100 0.0000 C 0 0 0 0 0 0 1.4300 2.5100 0.0000 N 0 0 0 0 0 0 1.7400 1.5600 0.0000 N 0 0 0 0 0 0 0.9300 0.9700 0.0000 C 0 0 0 0 0 0 0.9300 -0.0200 0.0000 S 0 0 0 0 0 0 0.0700 -0.5200 0.0000 C 0 0 0 0 0 0 0.0700 -1.5200 0.0000 C 0 0 0 0 0 0 -0.8000 -2.0300 0.0000 C 0 0 0 0 0 0 -0.8000 -3.0300 0.0000 C 0 0 0 0 0 0 -1.6600 -3.5300 0.0000 C 0 0 0 0 0 0 -1.6600 -4.5400 0.0000 C 0 0 0 0 0 0 -0.8000 -5.0400 0.0000 C 0 0 0 0 0 0 0.0700 -4.5400 0.0000 C 0 0 0 0 0 0 0.0700 -3.5300 0.0000 C 0 0 0 0 0 0 -0.1600 3.3200 0.0000 C 0 0 0 0 0 0 -1.1500 3.2100 0.0000 C 0 0 0 0 0 0 -1.7400 4.0200 0.0000 N 0 0 0 0 0 0 -1.3300 4.9300 0.0000 C 0 0 0 0 0 0 -0.3400 5.0400 0.0000 C 0 0 0 0 0 0 0.2500 4.2300 0.0000 C 0 0 0 0 0 0 -0.8300 1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 22 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (1228) L408220 > (1228) C17H16N4S > (1228) 308.407012939453 > (1228) > (1228) 16 > (1228) D > (1228) 5 > (1228) MyriaScreenII > (1228) http://myriascreen.com/ > (1228) n1(c(nnc1SC\C=C\c1ccccc1)c1cnccc1)C > (1228) 3-((2E)-3-phenylprop-2-enylthio)-4-methyl-5-(3-pyridyl)-1,2,4-triazole > (1228) 4 > (1228) 4 > (1228) 4 > (1228) -4.69026470184326 > (1228) 3.93855333328247 > (1228) 0 > (1228) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.3400 1.3100 0.0000 N 0 0 0 0 0 0 -0.0300 2.2600 0.0000 C 0 0 0 0 0 0 0.9700 2.2600 0.0000 N 0 0 0 0 0 0 1.2700 1.3100 0.0000 N 0 0 0 0 0 0 0.4700 0.7200 0.0000 C 0 0 0 0 0 0 0.4700 -0.2800 0.0000 S 0 0 0 0 0 0 1.3300 -0.7800 0.0000 C 0 0 0 0 0 0 1.3300 -1.7800 0.0000 C 0 0 0 0 0 0 0.4700 -2.2800 0.0000 C 0 0 0 0 0 0 0.4700 -3.2900 0.0000 C 0 0 0 0 0 0 1.3300 -3.7900 0.0000 C 0 0 0 0 0 0 1.3300 -4.7900 0.0000 F 0 0 0 0 0 0 2.2100 -3.2900 0.0000 C 0 0 0 0 0 0 2.2100 -2.2800 0.0000 C 0 0 0 0 0 0 -0.6200 3.0700 0.0000 C 0 0 0 0 0 0 -1.6100 2.9600 0.0000 N 0 0 0 0 0 0 -2.2100 3.7700 0.0000 C 0 0 0 0 0 0 -1.8000 4.6800 0.0000 C 0 0 0 0 0 0 -0.8100 4.7900 0.0000 C 0 0 0 0 0 0 -0.2200 3.9800 0.0000 C 0 0 0 0 0 0 -1.2900 1.0000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (1229) L409944 > (1229) C14H12FN5S > (1229) 301.347381591797 > (1229) > (1229) 16 > (1229) E > (1229) 5 > (1229) MyriaScreenII > (1229) http://myriascreen.com/ > (1229) n1(c(nnc1SCc1ccc(F)cc1)c1ncccc1)N > (1229) 3-[(4-fluorophenyl)methylthio]-5-(2-pyridyl)-1,2,4-triazole-4-ylamine > (1229) 5 > (1229) 4 > (1229) 3 > (1229) -4.18959379196167 > (1229) 3.31646752357483 > (1229) 0 > (1229) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.2900 -0.6200 0.0000 N 0 0 0 0 0 0 0.6400 0.3100 0.0000 C 0 0 0 0 0 0 1.6400 0.2600 0.0000 N 0 0 0 0 0 0 1.9000 -0.7000 0.0000 N 0 0 0 0 0 0 1.0600 -1.2500 0.0000 C 0 0 0 0 0 0 1.0100 -2.2500 0.0000 S 0 0 0 0 0 0 1.8500 -2.7900 0.0000 C 0 0 0 0 0 0 2.7400 -2.3400 0.0000 C 0 0 0 0 0 0 2.7900 -1.3400 0.0000 C 0 0 0 0 0 0 3.5800 -2.8800 0.0000 C 0 0 0 0 0 0 0.1000 1.1500 0.0000 C 0 0 0 0 0 0 0.5500 2.0400 0.0000 C 0 0 0 0 0 0 0.0000 2.8800 0.0000 C 0 0 0 0 0 0 -1.0000 2.8300 0.0000 N 0 0 0 0 0 0 -1.4500 1.9400 0.0000 C 0 0 0 0 0 0 -0.9000 1.1000 0.0000 C 0 0 0 0 0 0 -0.6800 -0.8800 0.0000 C 0 0 0 0 0 0 -0.9400 -1.8500 0.0000 C 0 0 0 0 0 0 -1.9000 -2.1100 0.0000 C 0 0 0 0 0 0 -2.6100 -1.4100 0.0000 C 0 0 0 0 0 0 -2.3500 -0.4400 0.0000 C 0 0 0 0 0 0 -1.3900 -0.1800 0.0000 C 0 0 0 0 0 0 -3.5800 -1.6700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 M END > (1230) L409952 > (1230) C18H18N4S > (1230) 322.433868408203 > (1230) > (1230) 16 > (1230) F > (1230) 5 > (1230) MyriaScreenII > (1230) http://myriascreen.com/ > (1230) n1(c(nnc1SCC(=C)C)c1ccncc1)c1ccc(C)cc1 > (1230) 4-(4-methylphenyl)-3-(2-methylprop-2-enylthio)-5-(4-pyridyl)-1,2,4-triazole > (1230) 4 > (1230) 4 > (1230) 3 > (1230) -4.92577171325684 > (1230) 4.44130849838257 > (1230) 0 > (1230) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.7700 0.8100 0.0000 N 0 0 0 0 0 0 -0.4700 1.7600 0.0000 C 0 0 0 0 0 0 0.5300 1.7600 0.0000 N 0 0 0 0 0 0 0.8400 0.8100 0.0000 N 0 0 0 0 0 0 0.0400 0.2200 0.0000 C 0 0 0 0 0 0 0.0400 -0.7800 0.0000 S 0 0 0 0 0 0 0.9000 -1.2700 0.0000 C 0 0 0 0 0 0 0.9000 -2.2700 0.0000 C 0 0 0 0 0 0 1.7700 -2.7800 0.0000 C 0 0 0 0 0 0 1.7700 -3.7900 0.0000 C 0 0 0 0 0 0 2.6400 -4.2900 0.0000 F 0 0 0 0 0 0 0.9000 -4.2900 0.0000 C 0 0 0 0 0 0 0.0400 -3.7900 0.0000 C 0 0 0 0 0 0 0.0400 -2.7800 0.0000 C 0 0 0 0 0 0 -1.0600 2.5700 0.0000 C 0 0 0 0 0 0 -2.0500 2.4600 0.0000 N 0 0 0 0 0 0 -2.6400 3.2700 0.0000 C 0 0 0 0 0 0 -2.2300 4.1800 0.0000 C 0 0 0 0 0 0 -1.2400 4.2900 0.0000 C 0 0 0 0 0 0 -0.6500 3.4800 0.0000 C 0 0 0 0 0 0 -1.7200 0.5000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (1231) L409995 > (1231) C14H12FN5S > (1231) 301.347381591797 > (1231) > (1231) 16 > (1231) G > (1231) 5 > (1231) MyriaScreenII > (1231) http://myriascreen.com/ > (1231) n1(c(nnc1SCc1cc(F)ccc1)c1ncccc1)N > (1231) 3-[(3-fluorophenyl)methylthio]-5-(2-pyridyl)-1,2,4-triazole-4-ylamine > (1231) 5 > (1231) 4 > (1231) 4 > (1231) -4.19226789474487 > (1231) 3.32686948776245 > (1231) 0 > (1231) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.2300 1.3900 0.0000 N 0 0 0 0 0 0 0.5200 2.3400 0.0000 C 0 0 0 0 0 0 1.5100 2.3400 0.0000 N 0 0 0 0 0 0 1.8300 1.4000 0.0000 N 0 0 0 0 0 0 1.0600 0.8300 0.0000 C 0 0 0 0 0 0 1.1300 -0.2000 0.0000 S 0 0 0 0 0 0 0.2900 -0.7400 0.0000 C 0 0 0 0 0 0 0.3700 -1.7400 0.0000 C 0 0 0 0 0 0 -0.4700 -2.3100 0.0000 C 0 0 0 0 0 0 -0.4100 -3.3000 0.0000 C 0 0 0 0 0 0 0.5000 -3.7400 0.0000 C 0 0 0 0 0 0 0.5800 -4.7400 0.0000 F 0 0 0 0 0 0 1.3300 -3.1800 0.0000 C 0 0 0 0 0 0 1.2500 -2.1900 0.0000 C 0 0 0 0 0 0 -0.1700 3.0600 0.0000 C 0 0 0 0 0 0 0.1400 4.0000 0.0000 N 0 0 0 0 0 0 -0.5300 4.7400 0.0000 C 0 0 0 0 0 0 -1.5200 4.5100 0.0000 C 0 0 0 0 0 0 -1.8300 3.5800 0.0000 N 0 0 0 0 0 0 -1.1300 2.8400 0.0000 C 0 0 0 0 0 0 -0.7400 1.0700 0.0000 C 0 0 0 0 0 0 -0.9500 0.0800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 1 0 M END > (1232) L411329 > (1232) C15H14FN5S > (1232) 315.374267578125 > (1232) > (1232) 16 > (1232) H > (1232) 5 > (1232) MyriaScreenII > (1232) http://myriascreen.com/ > (1232) n1(c(nnc1SCc1ccc(cc1)F)c1nccnc1)CC > (1232) 4-ethyl-3-[(4-fluorophenyl)methylthio]-5-pyrazin-2-yl-1,2,4-triazole > (1232) 5 > (1232) 4 > (1232) 4 > (1232) -4.23381090164185 > (1232) 2.72410321235657 > (1232) 0 > (1232) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.2300 1.4500 0.0000 N 0 0 0 0 0 0 0.5200 2.4000 0.0000 C 0 0 0 0 0 0 1.5100 2.4000 0.0000 N 0 0 0 0 0 0 1.8200 1.4600 0.0000 N 0 0 0 0 0 0 1.0600 0.8900 0.0000 C 0 0 0 0 0 0 1.1300 -0.1400 0.0000 S 0 0 0 0 0 0 0.2900 -0.6800 0.0000 C 0 0 0 0 0 0 0.3700 -1.6700 0.0000 C 0 0 0 0 0 0 -0.4700 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4100 -3.2400 0.0000 C 0 0 0 0 0 0 -1.2500 -3.8000 0.0000 O 0 0 0 0 0 0 -1.1900 -4.8000 0.0000 C 0 0 0 0 0 0 0.5000 -3.6700 0.0000 C 0 0 0 0 0 0 1.3300 -3.1200 0.0000 C 0 0 0 0 0 0 1.2500 -2.1300 0.0000 C 0 0 0 0 0 0 -0.1700 3.1200 0.0000 C 0 0 0 0 0 0 0.1400 4.0600 0.0000 N 0 0 0 0 0 0 -0.5300 4.8000 0.0000 C 0 0 0 0 0 0 -1.5200 4.5700 0.0000 C 0 0 0 0 0 0 -1.8200 3.6400 0.0000 N 0 0 0 0 0 0 -1.1300 2.9000 0.0000 C 0 0 0 0 0 0 -0.7400 1.1300 0.0000 C 0 0 0 0 0 0 -0.9500 0.1400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 22 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 15 1 0 9 10 1 0 10 11 1 0 10 13 2 0 11 12 1 0 13 14 1 0 14 15 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 1 0 M END > (1233) L411337 > (1233) C16H17N5OS > (1233) 327.410095214844 > (1233) > (1233) 16 > (1233) A > (1233) 6 > (1233) MyriaScreenII > (1233) http://myriascreen.com/ > (1233) n1(c(nnc1SCc1cc(OC)ccc1)c1nccnc1)CC > (1233) 1-[(4-ethyl-5-pyrazin-2-yl(1,2,4-triazol-3-ylthio))methyl]-3-methoxybenzene > (1233) 6 > (1233) 4 > (1233) 6 > (1233) -4.31114768981934 > (1233) 2.63831233978271 > (1233) 1 > (1233) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -0.4500 2.2800 0.0000 C 0 0 0 0 0 0 -1.3100 1.7900 0.0000 C 0 0 0 0 0 0 -1.3100 0.7800 0.0000 N 0 0 0 0 0 0 -0.4400 0.2700 0.0000 C 0 0 0 0 0 0 0.4200 0.7800 0.0000 N 0 0 0 0 0 0 0.4200 1.7900 0.0000 C 0 0 0 0 0 0 1.3000 2.2800 0.0000 O 0 0 0 0 0 0 1.2900 0.2700 0.0000 C 0 0 0 0 0 0 2.1600 0.7800 0.0000 C 0 0 0 0 0 0 -0.4400 -0.7300 0.0000 S 0 0 0 0 0 0 -1.3100 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2900 -2.2300 0.0000 C 0 0 0 0 0 0 -0.4200 -2.7400 0.0000 N 0 0 0 0 0 0 -0.4200 -3.7300 0.0000 C 0 0 0 0 0 0 -1.2800 -4.2200 0.0000 C 0 0 0 0 0 0 0.4300 -2.2300 0.0000 C 0 0 0 0 0 0 1.3000 -2.7400 0.0000 C 0 0 0 0 0 0 -2.1500 -2.7400 0.0000 O 0 0 0 0 0 0 -2.0600 2.4600 0.0000 S 0 0 0 0 0 0 -1.6500 3.3500 0.0000 C 0 0 0 0 0 0 -0.6800 3.2400 0.0000 C 0 0 0 0 0 0 -0.0200 3.9900 0.0000 C 0 0 0 0 0 0 -2.1600 4.2200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 18 2 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 M END > (1234) L412562 > (1234) C16H23N3O2S2 > (1234) 353.509643554688 > (1234) > (1234) 16 > (1234) B > (1234) 6 > (1234) MyriaScreenII > (1234) http://myriascreen.com/ > (1234) c12c(nc(n(c1=O)CC)SCC(N(CC)CC)=O)sc(c2C)C > (1234) N,N-diethyl-2-(3-ethyl-5,6-dimethyl-4-oxo(3-hydrothiopheno[2,3-d]pyrimidin-2-y lthio))acetamide > (1234) 5 > (1234) 4 > (1234) 6 > (1234) -4.58468675613403 > (1234) 3.06723046302795 > (1234) 2 > (1234) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.2900 -1.6300 0.0000 N 0 0 0 0 0 0 -2.2400 -1.9400 0.0000 C 0 0 0 0 0 0 -2.8300 -1.1300 0.0000 N 0 0 0 0 0 0 -2.2400 -0.3200 0.0000 N 0 0 0 0 0 0 -1.2900 -0.6200 0.0000 C 0 0 0 0 0 0 -0.4300 -0.1200 0.0000 S 0 0 0 0 0 0 -0.4300 0.8800 0.0000 C 0 0 0 0 0 0 0.4300 1.3800 0.0000 C 0 0 0 0 0 0 0.4300 2.3800 0.0000 N 0 0 0 0 0 0 1.3000 2.8900 0.0000 C 0 0 0 0 0 0 2.1600 2.3900 0.0000 C 0 0 0 0 0 0 3.0400 2.8900 0.0000 C 0 0 0 0 0 0 3.0400 3.8900 0.0000 C 0 0 0 0 0 0 3.9000 4.4000 0.0000 Cl 0 0 0 0 0 0 2.1600 4.3900 0.0000 C 0 0 0 0 0 0 1.3000 3.8900 0.0000 C 0 0 0 0 0 0 1.3000 0.8800 0.0000 O 0 0 0 0 0 0 -2.6500 -2.8400 0.0000 C 0 0 0 0 0 0 -3.6500 -2.9000 0.0000 S 0 0 0 0 0 0 -3.9000 -3.8600 0.0000 C 0 0 0 0 0 0 -3.0700 -4.4000 0.0000 C 0 0 0 0 0 0 -2.2900 -3.7800 0.0000 C 0 0 0 0 0 0 -0.4800 -2.2200 0.0000 C 0 0 0 0 0 0 0.4400 -1.8200 0.0000 C 0 0 0 0 0 0 1.2400 -2.4100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 23 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 10 16 2 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 1 0 24 25 2 0 M END > (1235) L414018 > (1235) C17H15ClN4OS2 > (1235) 390.917144775391 > (1235) > (1235) 16 > (1235) C > (1235) 6 > (1235) MyriaScreenII > (1235) http://myriascreen.com/ > (1235) n1(c(nnc1SCC(Nc1ccc(cc1)Cl)=O)c1sccc1)CC=C > (1235) N-(4-chlorophenyl)-2-(4-prop-2-enyl-5-(2-thienyl)(1,2,4-triazol-3-ylthio))acet amide > (1235) 5 > (1235) 4 > (1235) 6 > (1235) -5.24785089492798 > (1235) 5.42781209945679 > (1235) 1 > (1235) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.2900 -1.6300 0.0000 N 0 0 0 0 0 0 -2.2300 -1.9300 0.0000 C 0 0 0 0 0 0 -2.8200 -1.1300 0.0000 N 0 0 0 0 0 0 -2.2300 -0.3100 0.0000 N 0 0 0 0 0 0 -1.2900 -0.6300 0.0000 C 0 0 0 0 0 0 -0.4300 -0.1300 0.0000 S 0 0 0 0 0 0 -0.4300 0.8800 0.0000 C 0 0 0 0 0 0 0.4300 1.3800 0.0000 C 0 0 0 0 0 0 0.4300 2.3800 0.0000 N 0 0 0 0 0 0 1.2900 2.9000 0.0000 C 0 0 0 0 0 0 1.2900 3.9000 0.0000 C 0 0 0 0 0 0 2.1600 4.4000 0.0000 C 0 0 0 0 0 0 3.0300 3.9000 0.0000 C 0 0 0 0 0 0 3.0300 2.9000 0.0000 C 0 0 0 0 0 0 2.1600 2.4000 0.0000 C 0 0 0 0 0 0 3.9000 4.4100 0.0000 C 0 0 0 0 0 0 1.3100 0.8800 0.0000 O 0 0 0 0 0 0 -2.6400 -2.8500 0.0000 C 0 0 0 0 0 0 -3.6300 -2.9000 0.0000 S 0 0 0 0 0 0 -3.9000 -3.8600 0.0000 C 0 0 0 0 0 0 -3.0600 -4.4100 0.0000 C 0 0 0 0 0 0 -2.2900 -3.7800 0.0000 C 0 0 0 0 0 0 -0.4700 -2.2200 0.0000 C 0 0 0 0 0 0 0.4400 -1.8200 0.0000 C 0 0 0 0 0 0 1.2500 -2.4100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 23 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 1 0 24 25 2 0 M END > (1236) L414026 > (1236) C18H18N4OS2 > (1236) 370.499267578125 > (1236) > (1236) 16 > (1236) D > (1236) 6 > (1236) MyriaScreenII > (1236) http://myriascreen.com/ > (1236) n1(c(nnc1SCC(Nc1ccc(cc1)C)=O)c1sccc1)CC=C > (1236) N-(4-methylphenyl)-2-(4-prop-2-enyl-5-(2-thienyl)(1,2,4-triazol-3-ylthio))acet amide > (1236) 5 > (1236) 4 > (1236) 6 > (1236) -5.24468231201172 > (1236) 5.41614532470703 > (1236) 1 > (1236) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 1.0000 -0.7000 0.0000 N 0 0 0 0 0 0 1.7300 -1.3800 0.0000 C 0 0 0 0 0 0 1.3300 -2.2900 0.0000 N 0 0 0 0 0 0 0.3400 -2.1700 0.0000 N 0 0 0 0 0 0 0.1100 -1.2100 0.0000 C 0 0 0 0 0 0 -0.7400 -0.7000 0.0000 S 0 0 0 0 0 0 -0.7500 0.3200 0.0000 C 0 0 0 0 0 0 -1.6400 0.8000 0.0000 C 0 0 0 0 0 0 -2.4900 0.3200 0.0000 C 0 0 0 0 0 0 -3.3800 0.8000 0.0000 C 0 0 0 0 0 0 -3.3500 1.8000 0.0000 C 0 0 0 0 0 0 -2.4900 2.2900 0.0000 C 0 0 0 0 0 0 -1.6200 1.8000 0.0000 C 0 0 0 0 0 0 -4.2500 0.3200 0.0000 C 0 0 0 0 0 0 -4.2500 -0.7000 0.0000 C 0 0 0 0 0 0 -3.3800 -1.1800 0.0000 C 0 0 0 0 0 0 -2.5100 -0.7000 0.0000 C 0 0 0 0 0 0 2.7200 -1.2600 0.0000 C 0 0 0 0 0 0 3.3200 -2.0500 0.0000 S 0 0 0 0 0 0 4.2500 -1.7200 0.0000 C 0 0 0 0 0 0 4.2500 -0.7600 0.0000 C 0 0 0 0 0 0 3.2900 -0.4300 0.0000 C 0 0 0 0 0 0 1.1200 0.2900 0.0000 C 0 0 0 0 0 0 2.0300 0.6900 0.0000 C 0 0 0 0 0 0 2.1500 1.6800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 23 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 9 17 1 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 1 0 24 25 2 0 M END > (1237) L414212 > (1237) C20H17N3S2 > (1237) 363.507202148438 > (1237) > (1237) 16 > (1237) E > (1237) 6 > (1237) MyriaScreenII > (1237) http://myriascreen.com/ > (1237) n1(c(nnc1SCc1c2c(cccc2)ccc1)c1sccc1)CC=C > (1237) 3-(naphthylmethylthio)-4-prop-2-enyl-5-(2-thienyl)-1,2,4-triazole > (1237) 3 > (1237) 3 > (1237) 6 > (1237) -5.77531909942627 > (1237) 6.59635543823242 > (1237) 0 > (1237) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.9700 -0.5000 0.0000 N 0 0 0 0 0 0 1.7200 -1.1600 0.0000 C 0 0 0 0 0 0 1.3100 -2.1000 0.0000 N 0 0 0 0 0 0 0.3100 -1.9800 0.0000 N 0 0 0 0 0 0 0.1000 -1.0100 0.0000 C 0 0 0 0 0 0 -0.7600 -0.5000 0.0000 S 0 0 0 0 0 0 -1.6400 -1.0100 0.0000 C 0 0 0 0 0 0 -2.5400 -0.5000 0.0000 C 0 0 0 0 0 0 -3.3800 -1.0000 0.0000 C 0 0 0 0 0 0 -4.2600 -0.5000 0.0000 C 0 0 0 0 0 0 -4.2600 0.5100 0.0000 C 0 0 0 0 0 0 -3.3800 1.0100 0.0000 C 0 0 0 0 0 0 -2.5400 0.5100 0.0000 C 0 0 0 0 0 0 2.7000 -1.0100 0.0000 C 0 0 0 0 0 0 3.3200 -1.7700 0.0000 O 0 0 0 0 0 0 4.2600 -1.4300 0.0000 C 0 0 0 0 0 0 4.2100 -0.4700 0.0000 C 0 0 0 0 0 0 3.2400 -0.2000 0.0000 C 0 0 0 0 0 0 1.0900 0.4900 0.0000 C 0 0 0 0 0 0 0.3000 1.1000 0.0000 C 0 0 0 0 0 0 0.4000 2.1000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 1 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 1 0 20 21 2 0 M END > (1238) L414646 > (1238) C16H15N3OS > (1238) 297.380706787109 > (1238) > (1238) 16 > (1238) F > (1238) 6 > (1238) MyriaScreenII > (1238) http://myriascreen.com/ > (1238) n1(c(nnc1SCc1ccccc1)c1occc1)CC=C > (1238) 5-(2-furyl)-3-(phenylmethylthio)-4-prop-2-enyl-1,2,4-triazole > (1238) 4 > (1238) 4 > (1238) 5 > (1238) -4.79151630401611 > (1238) 4.68568849563599 > (1238) 1 > (1238) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.2700 1.3900 0.0000 N 0 0 0 0 0 0 0.5500 2.3200 0.0000 C 0 0 0 0 0 0 1.5400 2.3500 0.0000 N 0 0 0 0 0 0 1.8600 1.3900 0.0000 N 0 0 0 0 0 0 1.0900 0.8200 0.0000 C 0 0 0 0 0 0 1.1700 -0.1800 0.0000 S 0 0 0 0 0 0 0.3400 -0.7500 0.0000 C 0 0 0 0 0 0 0.4000 -1.7400 0.0000 C 0 0 0 0 0 0 -0.4300 -2.2800 0.0000 C 0 0 0 0 0 0 -0.3900 -3.2900 0.0000 C 0 0 0 0 0 0 0.5400 -3.7300 0.0000 C 0 0 0 0 0 0 0.6100 -4.7300 0.0000 F 0 0 0 0 0 0 1.3600 -3.1900 0.0000 C 0 0 0 0 0 0 1.3000 -2.1700 0.0000 C 0 0 0 0 0 0 -0.1200 3.0500 0.0000 C 0 0 0 0 0 0 0.1900 4.0100 0.0000 N 0 0 0 0 0 0 -0.4900 4.7300 0.0000 C 0 0 0 0 0 0 -1.4700 4.5100 0.0000 C 0 0 0 0 0 0 -1.7700 3.5600 0.0000 C 0 0 0 0 0 0 -1.0900 2.8400 0.0000 C 0 0 0 0 0 0 -0.7200 1.0600 0.0000 C 0 0 0 0 0 0 -0.9100 0.0700 0.0000 C 0 0 0 0 0 0 -1.8600 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 1 0 22 23 2 0 M END > (1239) L414751 > (1239) C17H15FN4S > (1239) 326.3974609375 > (1239) > (1239) 16 > (1239) G > (1239) 6 > (1239) MyriaScreenII > (1239) http://myriascreen.com/ > (1239) n1(c(nnc1SCc1ccc(cc1)F)c1ncccc1)CC=C > (1239) 3-[(4-fluorophenyl)methylthio]-4-prop-2-enyl-5-(2-pyridyl)-1,2,4-triazole > (1239) 4 > (1239) 4 > (1239) 5 > (1239) -4.80253982543945 > (1239) 4.3155403137207 > (1239) 0 > (1239) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.0500 0.8900 0.0000 N 0 0 0 0 0 0 0.3400 1.8200 0.0000 C 0 0 0 0 0 0 1.3300 1.8500 0.0000 N 0 0 0 0 0 0 1.6500 0.8900 0.0000 N 0 0 0 0 0 0 0.8800 0.3200 0.0000 C 0 0 0 0 0 0 0.9600 -0.6800 0.0000 S 0 0 0 0 0 0 0.1300 -1.2500 0.0000 C 0 0 0 0 0 0 0.1900 -2.2500 0.0000 C 0 0 0 0 0 0 1.0900 -2.6700 0.0000 C 0 0 0 0 0 0 1.1500 -3.6900 0.0000 C 0 0 0 0 0 0 2.0700 -4.1100 0.0000 F 0 0 0 0 0 0 0.3300 -4.2300 0.0000 C 0 0 0 0 0 0 -0.5700 -3.7900 0.0000 C 0 0 0 0 0 0 -0.6400 -2.8200 0.0000 C 0 0 0 0 0 0 -0.3300 2.5500 0.0000 C 0 0 0 0 0 0 -0.0200 3.5100 0.0000 N 0 0 0 0 0 0 -0.7000 4.2300 0.0000 C 0 0 0 0 0 0 -1.6800 4.0100 0.0000 C 0 0 0 0 0 0 -1.9800 3.0600 0.0000 C 0 0 0 0 0 0 -1.3000 2.3400 0.0000 C 0 0 0 0 0 0 -0.9300 0.5600 0.0000 C 0 0 0 0 0 0 -1.1200 -0.4400 0.0000 C 0 0 0 0 0 0 -2.0700 -0.7400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 1 0 22 23 2 0 M END > (1240) L414786 > (1240) C17H15FN4S > (1240) 326.3974609375 > (1240) > (1240) 16 > (1240) H > (1240) 6 > (1240) MyriaScreenII > (1240) http://myriascreen.com/ > (1240) n1(c(nnc1SCc1cc(F)ccc1)c1ncccc1)CC=C > (1240) 3-[(3-fluorophenyl)methylthio]-4-prop-2-enyl-5-(2-pyridyl)-1,2,4-triazole > (1240) 4 > (1240) 4 > (1240) 6 > (1240) -4.80519580841064 > (1240) 4.32592344284058 > (1240) 0 > (1240) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 4.7600 0.7900 0.0000 S 0 0 0 0 0 0 3.7500 0.7900 0.0000 C 0 0 0 0 0 0 3.2700 1.6700 0.0000 C 0 0 0 0 0 0 2.2500 1.6700 0.0000 C 0 0 0 0 0 0 1.7700 0.7900 0.0000 C 0 0 0 0 0 0 0.7600 0.7900 0.0000 N 0 0 0 0 0 0 0.2500 -0.0700 0.0000 C 0 0 0 0 0 0 0.7800 -0.9400 0.0000 O 0 0 0 0 0 0 -0.7300 -0.0900 0.0000 C 0 0 0 0 0 0 -1.2400 -0.9200 0.0000 O 0 0 0 0 0 0 -2.2600 -0.9200 0.0000 C 0 0 0 0 0 0 -2.7500 -0.0700 0.0000 C 0 0 0 0 0 0 -3.7600 -0.0600 0.0000 C 0 0 0 0 0 0 -4.2700 -0.9200 0.0000 C 0 0 0 0 0 0 -3.7800 -1.8000 0.0000 C 0 0 0 0 0 0 -2.7800 -1.8000 0.0000 C 0 0 0 0 0 0 -5.2700 -0.9400 0.0000 C 0 0 0 0 0 0 -5.7700 -0.0600 0.0000 C 0 0 0 0 0 0 -5.2700 0.7800 0.0000 C 0 0 0 0 0 0 -4.2500 0.7800 0.0000 C 0 0 0 0 0 0 -2.2400 0.7900 0.0000 Br 0 0 0 0 0 0 2.2500 -0.0600 0.0000 C 0 0 0 0 0 0 3.2700 -0.0600 0.0000 C 0 0 0 0 0 0 4.7600 1.8000 0.0000 O 0 0 0 0 0 0 4.7600 -0.1800 0.0000 O 0 0 0 0 0 0 5.7700 0.7900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 24 2 0 1 25 2 0 1 26 1 0 2 3 1 0 2 23 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 22 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 12 21 1 0 13 14 1 0 13 20 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 1 0 M END > (1241) ST027910 > (1241) C18H15BrN2O4S > (1241) 435.298187255859 > (1241) > (1241) 16 > (1241) A > (1241) 7 > (1241) MyriaScreenII > (1241) http://myriascreen.com/ > (1241) S(c1ccc(NC(=O)COc2c(c3ccccc3cc2)Br)cc1)(=O)(=O)N > (1241) 2-(1-bromo(2-naphthyloxy))-N-(4-sulfamoylphenyl)acetamide > (1241) 6 > (1241) 4 > (1241) 3 > (1241) -4.44139051437378 > (1241) 3.11095428466797 > (1241) 4 > (1241) 3 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 2.9100 0.4100 0.0000 C 0 0 0 0 0 0 1.9500 0.4300 0.0000 N 0 0 0 0 0 0 1.4800 1.2700 0.0000 O 0 0 0 0 0 0 1.4400 -0.3700 0.0000 O 0 0 0 0 0 0 3.3800 -0.4200 0.0000 C 0 0 0 0 0 0 4.3200 -0.4200 0.0000 C 0 0 0 0 0 0 4.7800 -1.2600 0.0000 N 0 0 0 0 0 0 4.2700 -2.0600 0.0000 O 0 0 0 0 0 0 5.7300 -1.2600 0.0000 O 0 0 0 0 0 0 4.8100 0.4000 0.0000 C 0 0 0 0 0 0 4.3500 1.2200 0.0000 C 0 0 0 0 0 0 3.4000 1.2200 0.0000 C 0 0 0 0 0 0 2.9300 2.0600 0.0000 N 0 0 0 0 0 0 0.4900 2.0600 0.0000 N 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.4900 0.4300 0.0000 O 0 0 0 0 0 0 -0.9300 1.2500 0.0000 C 0 0 0 0 0 0 -1.4200 0.4000 0.0000 O 0 0 0 0 0 0 -2.3700 0.3900 0.0000 C 0 0 0 0 0 0 -2.8800 1.2300 0.0000 C 0 0 0 0 0 0 -3.8200 1.2100 0.0000 C 0 0 0 0 0 0 -4.2800 0.3700 0.0000 C 0 0 0 0 0 0 -3.8000 -0.4200 0.0000 C 0 0 0 0 0 0 -2.8300 -0.4000 0.0000 C 0 0 0 0 0 0 -5.2400 0.3600 0.0000 C 0 0 0 0 0 0 -5.7300 1.1800 0.0000 C 0 0 0 0 0 0 -5.2800 1.9900 0.0000 C 0 0 0 0 0 0 -4.3200 2.0200 0.0000 C 0 0 0 0 0 0 -2.4000 2.0600 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 12 1 0 2 3 1 0 2 4 2 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 7 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 20 29 1 0 21 22 1 0 21 28 1 0 22 23 2 0 22 25 1 0 23 24 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M CHG 4 2 1 3 -1 7 1 8 -1 M END > (1242) ST027928 > (1242) C18H13BrN4O6 > (1242) 461.228576660156 > (1242) > (1242) 16 > (1242) B > (1242) 7 > (1242) MyriaScreenII > (1242) http://myriascreen.com/ > (1242) c1([N+]([O-])=O)cc([N+]([O-])=O)ccc1NNC(=O)COc1c(c2ccccc2cc1)Br > (1242) N-[(2,4-dinitrophenyl)amino]-2-(1-bromo(2-naphthyloxy))acetamide > (1242) 10 > (1242) 4 > (1242) 4 > (1242) -4.84578657150269 > (1242) 4.47138214111328 > (1242) 6 > (1242) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 30 0 0 0 0 0 0 0 0999 V2000 2.0300 0.3600 0.0000 S 0 0 0 0 0 0 1.1400 0.8400 0.0000 N 0 0 0 0 0 0 0.3000 0.2800 0.0000 N 0 0 0 0 0 0 -0.5600 0.7200 0.0000 C 0 0 0 0 0 0 -0.6500 1.7200 0.0000 O 0 0 0 0 0 0 -1.3600 0.1800 0.0000 C 0 0 0 0 0 0 -2.2900 0.5900 0.0000 C 0 0 0 0 0 0 -3.1600 0.0300 0.0000 C 0 0 0 0 0 0 -4.0400 0.4600 0.0000 O 0 0 0 0 0 0 -4.8900 -0.0900 0.0000 C 0 0 0 0 0 0 -5.7800 0.3500 0.0000 C 0 0 0 0 0 0 -6.6400 -0.1900 0.0000 C 0 0 0 0 0 0 -6.5800 -1.1500 0.0000 C 0 0 0 0 0 0 -5.6500 -1.6100 0.0000 C 0 0 0 0 0 0 -4.8400 -1.0700 0.0000 C 0 0 0 0 0 0 -7.4300 -1.7200 0.0000 Cl 0 0 0 0 0 0 -5.8600 1.3700 0.0000 Cl 0 0 0 0 0 0 2.9600 -0.0300 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.9200 -1.4900 0.0000 C 0 0 0 0 0 0 4.7500 -0.9200 0.0000 C 0 0 0 0 0 0 5.6800 -1.3200 0.0000 N 0 0 0 0 0 0 6.5300 -0.7600 0.0000 C 0 0 0 0 0 0 7.4300 -1.1500 0.0000 O 0 0 0 0 0 0 6.4100 0.2600 0.0000 C 0 0 0 0 0 0 4.6800 0.0600 0.0000 C 0 0 0 0 0 0 3.8000 0.5000 0.0000 C 0 0 0 0 0 0 1.5900 -0.4600 0.0000 O 0 0 0 0 0 0 2.5400 1.2800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 28 2 0 1 29 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 18 19 1 0 18 27 2 0 19 20 2 0 20 21 1 0 21 22 1 0 21 26 2 0 22 23 1 0 23 24 2 0 23 25 1 0 26 27 1 0 M END > (1243) ST027933 > (1243) C18H19Cl2N3O5S > (1243) 460.337493896484 > (1243) > (1243) 16 > (1243) C > (1243) 7 > (1243) MyriaScreenII > (1243) http://myriascreen.com/ > (1243) S(NNC(=O)CCCOc1c(cc(cc1)Cl)Cl)(c1ccc(NC(=O)C)cc1)(=O)=O > (1243) N-({[4-(acetylamino)phenyl]sulfonyl}amino)-4-(2,4-dichlorophenoxy)butanamide > (1243) 8 > (1243) 4 > (1243) 6 > (1243) -4.11250638961792 > (1243) 1.7006322145462 > (1243) 5 > (1243) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.1400 -0.4800 0.0000 N 0 0 0 0 0 0 -2.1400 -1.4700 0.0000 C 0 0 0 0 0 0 -1.2700 -1.9900 0.0000 N 0 0 0 0 0 0 -0.4200 -1.4900 0.0000 C 0 0 0 0 0 0 0.4500 -1.9900 0.0000 C 0 0 0 0 0 0 1.3200 -1.4700 0.0000 C 0 0 0 0 0 0 1.3200 -0.4800 0.0000 C 0 0 0 0 0 0 2.1800 0.0100 0.0000 C 0 0 0 0 0 0 3.0300 -0.4900 0.0000 O 0 0 0 0 0 0 2.1800 1.0000 0.0000 O 0 0 0 0 0 0 1.2900 1.5000 0.0000 C 0 0 0 0 0 0 0.4500 0.0100 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -3.0300 -1.9600 0.0000 S 0 0 0 0 0 0 -1.4100 0.1800 0.0000 N 0 0 0 0 0 0 -1.8100 1.0900 0.0000 C 0 0 0 0 0 0 -2.8000 1.0000 0.0000 C 0 0 0 0 0 0 -3.0100 0.0100 0.0000 C 0 0 0 0 0 0 -1.3200 1.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 18 1 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 2 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 8 10 1 0 10 11 1 0 12 13 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (1244) ST027956 > (1244) C13H13N3O2S > (1244) 275.331237792969 > (1244) > (1244) 16 > (1244) D > (1244) 7 > (1244) MyriaScreenII > (1244) http://myriascreen.com/ > (1244) n1(C(Nc2ccc(C(=O)OC)cc2)=S)nc(C)cc1 > (1244) methyl 4-{[(3-methylpyrazolyl)thioxomethyl]amino}benzoate > (1244) 5 > (1244) 4 > (1244) 1 > (1244) -3.91700410842896 > (1244) 2.55684876441956 > (1244) 2 > (1244) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.2900 -1.2400 0.0000 C 0 0 0 0 0 0 -1.2900 -0.2400 0.0000 N 0 0 0 0 0 0 -2.1500 0.2700 0.0000 C 0 0 0 0 0 0 -3.0100 -0.2400 0.0000 N 0 0 0 0 0 0 -3.8700 0.2700 0.0000 C 0 0 0 0 0 0 -3.8700 1.2600 0.0000 C 0 0 0 0 0 0 -3.0100 1.7700 0.0000 C 0 0 0 0 0 0 -2.1500 1.2600 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 N 0 0 0 0 0 0 0.4400 -1.2400 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 2.1600 -1.2400 0.0000 C 0 0 0 0 0 0 2.1600 -0.2400 0.0000 C 0 0 0 0 0 0 3.0200 0.2400 0.0000 C 0 0 0 0 0 0 3.8700 -0.2800 0.0000 O 0 0 0 0 0 0 3.0200 1.2500 0.0000 O 0 0 0 0 0 0 2.1500 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 0.2700 0.0000 C 0 0 0 0 0 0 0.4400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7700 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 20 2 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 10 11 1 0 10 19 2 0 11 12 2 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 14 16 1 0 16 17 1 0 18 19 1 0 M END > (1245) ST027959 > (1245) C14H13N3O2S > (1245) 287.342254638672 > (1245) > (1245) 16 > (1245) E > (1245) 7 > (1245) MyriaScreenII > (1245) http://myriascreen.com/ > (1245) C(Nc1ncccc1)(Nc1ccc(C(=O)OC)cc1)=S > (1245) methyl 4-{[(2-pyridylamino)thioxomethyl]amino}benzoate > (1245) 5 > (1245) 4 > (1245) 1 > (1245) -3.77530932426453 > (1245) 2.08968591690063 > (1245) 2 > (1245) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -1.2800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0100 0.0000 N 0 0 0 0 0 0 -2.1700 -2.0100 0.0000 C 0 0 0 0 0 0 -1.3100 -2.5100 0.0000 C 0 0 0 0 0 0 -3.0200 -2.5100 0.0000 C 0 0 0 0 0 0 -3.0500 -0.5500 0.0000 C 0 0 0 0 0 0 -3.8900 -1.0800 0.0000 C 0 0 0 0 0 0 -3.0800 0.4400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9900 0.0000 N 0 0 0 0 0 0 0.4500 -0.4800 0.0000 C 0 0 0 0 0 0 0.4500 0.5100 0.0000 C 0 0 0 0 0 0 1.3100 1.0200 0.0000 C 0 0 0 0 0 0 2.1800 0.5100 0.0000 C 0 0 0 0 0 0 3.0400 1.0000 0.0000 C 0 0 0 0 0 0 3.8900 0.4800 0.0000 O 0 0 0 0 0 0 3.0400 2.0100 0.0000 O 0 0 0 0 0 0 2.1700 2.5100 0.0000 C 0 0 0 0 0 0 2.1800 -0.4800 0.0000 C 0 0 0 0 0 0 1.3100 -0.9900 0.0000 C 0 0 0 0 0 0 -1.2800 0.5100 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 20 2 0 2 3 1 0 2 6 1 0 3 4 1 0 3 5 1 0 6 7 1 0 6 8 1 0 9 10 1 0 10 11 2 0 10 19 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 18 1 0 14 15 2 0 14 16 1 0 16 17 1 0 18 19 2 0 M END > (1246) ST027982 > (1246) C15H22N2O2S > (1246) 294.41796875 > (1246) > (1246) 16 > (1246) F > (1246) 7 > (1246) MyriaScreenII > (1246) http://myriascreen.com/ > (1246) C(N(C(C)C)C(C)C)(Nc1ccc(C(=O)OC)cc1)=S > (1246) methyl 4-({[bis(methylethyl)amino]thioxomethyl}amino)benzoate > (1246) 4 > (1246) 4 > (1246) 3 > (1246) -4.58272171020508 > (1246) 4.19622850418091 > (1246) 2 > (1246) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -1.2900 -1.2300 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7400 0.0000 N 0 0 0 0 0 0 0.4300 -1.2300 0.0000 C 0 0 0 0 0 0 0.4300 -0.2300 0.0000 C 0 0 0 0 0 0 1.2900 0.2800 0.0000 C 0 0 0 0 0 0 2.1600 -0.2300 0.0000 C 0 0 0 0 0 0 3.0200 0.2500 0.0000 C 0 0 0 0 0 0 3.8700 -0.2700 0.0000 O 0 0 0 0 0 0 3.0200 1.2600 0.0000 O 0 0 0 0 0 0 2.1600 1.7600 0.0000 C 0 0 0 0 0 0 2.1600 -1.2300 0.0000 C 0 0 0 0 0 0 1.2900 -1.7400 0.0000 C 0 0 0 0 0 0 -1.2900 -0.2300 0.0000 N 0 0 0 0 0 0 -2.1500 0.2700 0.0000 C 0 0 0 0 0 0 -3.0100 -0.2300 0.0000 C 0 0 0 0 0 0 -3.0100 -1.2300 0.0000 C 0 0 0 0 0 0 -3.8700 0.2700 0.0000 C 0 0 0 0 0 0 -2.1800 -1.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 18 2 0 2 3 1 0 3 4 2 0 3 12 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 11 1 0 7 8 2 0 7 9 1 0 9 10 1 0 11 12 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 M END > (1247) ST028036 > (1247) C13H18N2O3 > (1247) 250.297607421875 > (1247) > (1247) 16 > (1247) G > (1247) 7 > (1247) MyriaScreenII > (1247) http://myriascreen.com/ > (1247) C(Nc1ccc(C(=O)OC)cc1)(NCC(C)C)=O > (1247) methyl 4-{[(2-methylpropyl)amino]carbonylamino}benzoate > (1247) 5 > (1247) 4 > (1247) 3 > (1247) -4.05459642410278 > (1247) 3.63108491897583 > (1247) 3 > (1247) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -1.1000 -0.9500 0.0000 C 0 0 0 0 0 0 -1.1900 0.0400 0.0000 C 0 0 0 0 0 0 -2.2100 0.2700 0.0000 N 0 0 0 0 0 0 -2.6900 -0.6100 0.0000 N 0 0 0 0 0 0 -2.0400 -1.3400 0.0000 C 0 0 0 0 0 0 -2.2900 -2.3000 0.0000 C 0 0 0 0 0 0 -3.6800 -0.7400 0.0000 C 0 0 0 0 0 0 -2.6400 1.1600 0.0000 C 0 0 0 0 0 0 -2.0800 1.9800 0.0000 C 0 0 0 0 0 0 -2.5100 2.8900 0.0000 C 0 0 0 0 0 0 -3.5200 2.9800 0.0000 C 0 0 0 0 0 0 -4.0800 2.1400 0.0000 C 0 0 0 0 0 0 -3.6300 1.2200 0.0000 C 0 0 0 0 0 0 -0.4300 0.6600 0.0000 O 0 0 0 0 0 0 -0.2500 -1.4500 0.0000 N 0 0 0 0 0 0 -0.2500 -2.4400 0.0000 C 0 0 0 0 0 0 0.6200 -2.9500 0.0000 N 0 0 0 0 0 0 1.4800 -2.4400 0.0000 C 0 0 0 0 0 0 1.4800 -1.4500 0.0000 C 0 0 0 0 0 0 2.3500 -0.9400 0.0000 C 0 0 0 0 0 0 2.3500 0.0500 0.0000 C 0 0 0 0 0 0 1.4800 0.5300 0.0000 O 0 0 0 0 0 0 3.2100 0.5500 0.0000 O 0 0 0 0 0 0 4.0800 0.0500 0.0000 C 0 0 0 0 0 0 3.2100 -1.4500 0.0000 C 0 0 0 0 0 0 3.2100 -2.4400 0.0000 C 0 0 0 0 0 0 2.3500 -2.9500 0.0000 C 0 0 0 0 0 0 -1.1100 -2.9800 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 1 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 1 0 16 17 1 0 16 28 2 0 17 18 1 0 18 19 2 0 18 27 1 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 2 0 21 23 1 0 23 24 1 0 25 26 1 0 26 27 2 0 M END > (1248) ST028044 > (1248) C20H20N4O3S > (1248) 396.469970703125 > (1248) > (1248) 16 > (1248) H > (1248) 7 > (1248) MyriaScreenII > (1248) http://myriascreen.com/ > (1248) c1(c(n(c2ccccc2)n(c1C)C)=O)NC(Nc1cc(C(=O)OC)ccc1)=S > (1248) methyl 3-({[(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))amino]thioxomethyl} amino)benzoate > (1248) 7 > (1248) 4 > (1248) 2 > (1248) -4.8411545753479 > (1248) 3.84299159049988 > (1248) 3 > (1248) 2 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 -0.5700 -0.2700 0.0000 N 0 0 0 0 0 0 -1.3800 0.3200 0.0000 C 0 0 0 0 0 0 -1.0700 1.2700 0.0000 N 0 0 0 0 0 0 -0.0700 1.2700 0.0000 N 0 0 0 0 0 0 0.2300 0.3200 0.0000 C 0 0 0 0 0 0 1.1800 0.0200 0.0000 C 0 0 0 0 0 0 1.3800 -0.9700 0.0000 C 0 0 0 0 0 0 2.3400 -1.2700 0.0000 C 0 0 0 0 0 0 -2.3400 0.0200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 M END > (1249) ST028263 > (1249) C5H10N4 > (1249) 126.161361694336 > (1249) > (1249) 16 > (1249) A > (1249) 8 > (1249) MyriaScreenII > (1249) http://myriascreen.com/ > (1249) [nH]1c(nnc1CCC)N > (1249) 5-propyl-4H-1,2,4-triazole-3-ylamine > (1249) 4 > (1249) 4 > (1249) 2 > (1249) -2.5316309928894 > (1249) 0.649237811565399 > (1249) 0 > (1249) 3 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.4700 0.0000 C 0 0 0 0 0 0 -2.7000 -0.5300 0.0000 S 0 0 0 0 0 0 -3.6800 -0.7400 0.0000 C 0 0 0 0 0 0 -4.1800 0.1300 0.0000 C 0 0 0 0 0 0 -3.5100 0.8700 0.0000 C 0 0 0 0 0 0 -3.7200 1.8500 0.0000 Cl 0 0 0 0 0 0 -5.1800 0.1300 0.0000 C 0 0 0 0 0 0 -5.6800 -0.7400 0.0000 C 0 0 0 0 0 0 -5.1800 -1.6000 0.0000 C 0 0 0 0 0 0 -4.1800 -1.6000 0.0000 C 0 0 0 0 0 0 -1.7300 0.9700 0.0000 C 0 0 0 0 0 0 -0.8700 0.4700 0.0000 N 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.8600 0.4700 0.0000 C 0 0 0 0 0 0 1.7300 0.9700 0.0000 C 0 0 0 0 0 0 2.6000 0.4600 0.0000 C 0 0 0 0 0 0 2.7000 -0.5300 0.0000 N 0 0 0 0 0 0 3.6800 -0.7400 0.0000 C 0 0 0 0 0 0 4.1800 0.1200 0.0000 C 0 0 0 0 0 0 3.5100 0.8700 0.0000 O 0 0 0 0 0 0 5.1800 0.1200 0.0000 C 0 0 0 0 0 0 5.6800 -0.7400 0.0000 C 0 0 0 0 0 0 5.1700 -1.6100 0.0000 C 0 0 0 0 0 0 4.1700 -1.6000 0.0000 C 0 0 0 0 0 0 5.6700 -2.4700 0.0000 Cl 0 0 0 0 0 0 1.7300 1.9700 0.0000 C 0 0 0 0 0 0 0.8600 2.4700 0.0000 C 0 0 0 0 0 0 0.0000 1.9700 0.0000 C 0 0 0 0 0 0 -0.8700 2.4700 0.0000 C 0 0 0 0 0 0 -1.7300 1.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 30 2 0 12 13 1 0 13 14 2 0 13 28 1 0 14 15 1 0 15 16 1 0 15 26 2 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 26 27 1 0 27 28 2 0 28 29 1 0 M END > (1250) ST028446 > (1250) C23H14Cl2N2O2S > (1250) 453.347839355469 > (1250) > (1250) 16 > (1250) B > (1250) 8 > (1250) MyriaScreenII > (1250) http://myriascreen.com/ > (1250) c1(sc2ccccc2c1Cl)C(Nc1cc(c2nc3cc(Cl)ccc3o2)ccc1C)=O > (1250) (3-chlorobenzo[b]thiophen-2-yl)-N-[5-(5-chlorobenzoxazol-2-yl)-2-methylphenyl] carboxamide > (1250) 4 > (1250) 3 > (1250) 2 > (1250) -6.15638208389282 > (1250) 7.28756046295166 > (1250) 2 > (1250) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 1.3300 -1.7600 0.0000 C 0 0 0 0 0 0 0.4700 -1.2600 0.0000 C 0 0 0 0 0 0 -0.4000 -1.7600 0.0000 C 0 0 0 0 0 0 -0.4000 -2.7600 0.0000 C 0 0 0 0 0 0 0.4700 -3.2600 0.0000 O 0 0 0 0 0 0 1.3300 -2.7600 0.0000 C 0 0 0 0 0 0 2.2200 -3.2600 0.0000 N 0 0 0 0 0 0 -1.2600 -3.2600 0.0000 C 0 0 0 0 0 0 -2.1300 -2.7600 0.0000 C 0 0 0 0 0 0 -2.1300 -1.7600 0.0000 C 0 0 0 0 0 0 -1.2600 -1.2600 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2700 0.0000 O 0 0 0 0 0 0 -2.9900 -3.2600 0.0000 C 0 0 0 0 0 0 -3.0700 -2.3200 0.0000 C 0 0 0 0 0 0 0.4700 -0.2600 0.0000 C 0 0 0 0 0 0 1.3300 0.2700 0.0000 C 0 0 0 0 0 0 1.3300 1.2700 0.0000 C 0 0 0 0 0 0 0.4700 1.7700 0.0000 C 0 0 0 0 0 0 -0.4000 1.2700 0.0000 C 0 0 0 0 0 0 -0.4000 0.2700 0.0000 C 0 0 0 0 0 0 0.4700 2.7600 0.0000 O 0 0 0 0 0 0 1.3200 3.2600 0.0000 C 0 0 0 0 0 0 2.1900 1.7700 0.0000 O 0 0 0 0 0 0 3.0700 1.2800 0.0000 C 0 0 0 0 0 0 2.1900 -1.2600 0.0000 C 0 0 0 0 0 0 3.0500 -0.7700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 25 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 13 1 0 9 14 1 0 10 11 1 0 11 12 2 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 17 23 1 0 18 19 2 0 18 21 1 0 19 20 1 0 21 22 1 0 23 24 1 0 25 26 3 0 M END > (1251) ST028552 > (1251) C20H22N2O4 > (1251) 354.40576171875 > (1251) > (1251) 16 > (1251) C > (1251) 8 > (1251) MyriaScreenII > (1251) http://myriascreen.com/ > (1251) C=1(C(C=2C(CC(CC2OC1N)(C)C)=O)c1cc(OC)c(cc1)OC)C#N > (1251) 2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-4H-6,7,8-trihydrochromene-3 -carbonitrile > (1251) 6 > (1251) 4 > (1251) 3 > (1251) -4.33582067489624 > (1251) 2.77833104133606 > (1251) 4 > (1251) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 0.0100 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8600 -1.2600 0.0000 C 0 0 0 0 0 0 -1.7200 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7200 -2.7500 0.0000 C 0 0 0 0 0 0 -0.8600 -3.2500 0.0000 O 0 0 0 0 0 0 0.0100 -2.7500 0.0000 C 0 0 0 0 0 0 0.8800 -3.2500 0.0000 N 0 0 0 0 0 0 -2.6300 -3.2500 0.0000 C 0 0 0 0 0 0 -3.4900 -2.7400 0.0000 C 0 0 0 0 0 0 -3.4900 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6300 -1.2600 0.0000 C 0 0 0 0 0 0 -2.6300 -0.2500 0.0000 O 0 0 0 0 0 0 -0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7200 0.2500 0.0000 C 0 0 0 0 0 0 -1.7200 1.2400 0.0000 C 0 0 0 0 0 0 -0.8600 1.7600 0.0000 C 0 0 0 0 0 0 -0.8600 2.7300 0.0000 O 0 0 0 0 0 0 0.0100 3.2500 0.0000 C 0 0 0 0 0 0 0.8800 2.7300 0.0000 C 0 0 0 0 0 0 1.7500 3.2500 0.0000 C 0 0 0 0 0 0 2.6200 2.7300 0.0000 C 0 0 0 0 0 0 3.4900 3.1800 0.0000 F 0 0 0 0 0 0 2.6200 1.7600 0.0000 C 0 0 0 0 0 0 1.7500 1.2400 0.0000 C 0 0 0 0 0 0 0.8800 1.7600 0.0000 C 0 0 0 0 0 0 0.0100 1.2400 0.0000 C 0 0 0 0 0 0 0.0100 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7000 0.0000 O 0 0 0 0 0 0 -3.4500 1.1700 0.0000 C 0 0 0 0 0 0 0.8700 -1.2400 0.0000 C 0 0 0 0 0 0 1.7200 -0.7300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 30 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 13 14 2 0 13 27 1 0 14 15 1 0 15 16 2 0 15 28 1 0 16 17 1 0 16 26 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 25 1 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 26 27 2 0 28 29 1 0 30 31 3 0 M END > (1252) ST028563 > (1252) C24H21FN2O4 > (1252) 420.440216064453 > (1252) > (1252) 16 > (1252) D > (1252) 8 > (1252) MyriaScreenII > (1252) http://myriascreen.com/ > (1252) C=1(C(C=2C(=O)CCCC2OC1N)c1cc(OC)c(cc1)OCc1cc(F)ccc1)C#N > (1252) 2-amino-4-{4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl}-5-oxo-4H-6,7,8-trihydr ochromene-3-carbonitrile > (1252) 6 > (1252) 4 > (1252) 5 > (1252) -5.00591421127319 > (1252) 4.11703205108643 > (1252) 4 > (1252) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 0.4500 -1.7400 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2600 0.0000 C 0 0 0 0 0 0 -1.2800 -1.7400 0.0000 C 0 0 0 0 0 0 -1.2800 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4200 -3.2500 0.0000 O 0 0 0 0 0 0 0.4500 -2.7500 0.0000 C 0 0 0 0 0 0 1.3200 -3.2500 0.0000 N 0 0 0 0 0 0 -2.1900 -3.2500 0.0000 C 0 0 0 0 0 0 -3.0500 -2.7400 0.0000 C 0 0 0 0 0 0 -3.0500 -1.7400 0.0000 C 0 0 0 0 0 0 -2.1900 -1.2600 0.0000 C 0 0 0 0 0 0 -2.1900 -0.2500 0.0000 O 0 0 0 0 0 0 -3.9100 -3.2200 0.0000 C 0 0 0 0 0 0 -3.9300 -2.2200 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2500 0.0000 C 0 0 0 0 0 0 -1.2800 0.2500 0.0000 C 0 0 0 0 0 0 -1.2800 1.2400 0.0000 C 0 0 0 0 0 0 -2.1500 1.7000 0.0000 N 0 0 0 0 0 0 -2.1500 2.6900 0.0000 O 0 0 0 0 0 0 -3.0500 1.2400 0.0000 O 0 0 0 0 0 0 -0.4200 1.7600 0.0000 C 0 0 0 0 0 0 -0.4200 2.7300 0.0000 O 0 0 0 0 0 0 0.4500 3.2500 0.0000 C 0 0 0 0 0 0 1.3200 2.7300 0.0000 C 0 0 0 0 0 0 2.1900 3.2500 0.0000 C 0 0 0 0 0 0 3.0600 2.7300 0.0000 C 0 0 0 0 0 0 3.0600 1.7600 0.0000 C 0 0 0 0 0 0 2.1900 1.2400 0.0000 C 0 0 0 0 0 0 1.3200 1.7600 0.0000 C 0 0 0 0 0 0 3.9300 1.3000 0.0000 C 0 0 0 0 0 0 0.4500 1.2400 0.0000 C 0 0 0 0 0 0 0.4500 0.2500 0.0000 C 0 0 0 0 0 0 1.3100 -1.2400 0.0000 C 0 0 0 0 0 0 2.1600 -0.7300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 33 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 13 1 0 9 14 1 0 10 11 1 0 11 12 2 0 15 16 2 0 15 32 1 0 16 17 1 0 17 18 1 0 17 21 2 0 18 19 1 0 18 20 2 0 21 22 1 0 21 31 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 27 30 1 0 28 29 2 0 31 32 2 0 33 34 3 0 M CHG 2 18 1 19 -1 M END > (1253) ST028566 > (1253) C26H25N3O5 > (1253) 459.501708984375 > (1253) > (1253) 16 > (1253) E > (1253) 8 > (1253) MyriaScreenII > (1253) http://myriascreen.com/ > (1253) C=1(C(C=2C(CC(CC2OC1N)(C)C)=O)c1cc([N+]([O-])=O)c(cc1)OCc1ccc(cc1)C)C#N > (1253) 2-amino-7,7-dimethyl-4-{4-[(4-methylphenyl)methoxy]-3-nitrophenyl}-5-oxo-4H-6, 7,8-trihydrochromene-3-carbonitrile > (1253) 8 > (1253) 4 > (1253) 3 > (1253) -5.6340160369873 > (1253) 5.46453523635864 > (1253) 5 > (1253) 2 $$$$ 12131116032D http://www.chemnavigator.com 36 39 0 0 0 0 0 0 0 0999 V2000 0.0300 -2.0600 0.0000 C 0 0 0 0 0 0 -0.8400 -1.5800 0.0000 C 0 0 0 0 0 0 -1.7100 -2.0600 0.0000 C 0 0 0 0 0 0 -1.7100 -3.0700 0.0000 C 0 0 0 0 0 0 -0.8400 -3.5600 0.0000 O 0 0 0 0 0 0 0.0300 -3.0700 0.0000 C 0 0 0 0 0 0 0.9000 -3.5600 0.0000 N 0 0 0 0 0 0 -2.6100 -3.5600 0.0000 C 0 0 0 0 0 0 -3.4800 -3.0600 0.0000 C 0 0 0 0 0 0 -3.4800 -2.0600 0.0000 C 0 0 0 0 0 0 -2.6100 -1.5800 0.0000 C 0 0 0 0 0 0 -2.6100 -0.5700 0.0000 O 0 0 0 0 0 0 -4.2200 -3.7300 0.0000 C 0 0 0 0 0 0 -4.4300 -2.8100 0.0000 C 0 0 0 0 0 0 -0.8400 -0.5700 0.0000 C 0 0 0 0 0 0 -1.7100 -0.0500 0.0000 C 0 0 0 0 0 0 -1.7100 0.9200 0.0000 C 0 0 0 0 0 0 -0.8400 1.4400 0.0000 C 0 0 0 0 0 0 -0.8400 2.4200 0.0000 O 0 0 0 0 0 0 0.0300 2.9300 0.0000 C 0 0 0 0 0 0 0.9000 2.4200 0.0000 C 0 0 0 0 0 0 1.7700 2.9300 0.0000 C 0 0 0 0 0 0 2.6300 2.4200 0.0000 C 0 0 0 0 0 0 3.5800 2.8900 0.0000 C 0 0 0 0 0 0 4.4300 3.3700 0.0000 F 0 0 0 0 0 0 4.0300 2.0600 0.0000 F 0 0 0 0 0 0 3.1200 3.7300 0.0000 F 0 0 0 0 0 0 2.6300 1.4400 0.0000 C 0 0 0 0 0 0 1.7700 0.9200 0.0000 C 0 0 0 0 0 0 0.9000 1.4400 0.0000 C 0 0 0 0 0 0 0.0300 0.9200 0.0000 C 0 0 0 0 0 0 0.0300 -0.0500 0.0000 C 0 0 0 0 0 0 -2.6100 1.4400 0.0000 O 0 0 0 0 0 0 -2.6100 2.4200 0.0000 C 0 0 0 0 0 0 0.9000 -1.5800 0.0000 C 0 0 0 0 0 0 1.8000 -1.0800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 35 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 13 1 0 9 14 1 0 10 11 1 0 11 12 2 0 15 16 2 0 15 32 1 0 16 17 1 0 17 18 2 0 17 33 1 0 18 19 1 0 18 31 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 30 1 0 22 23 1 0 23 24 1 0 23 28 2 0 24 25 1 0 24 26 1 0 24 27 1 0 28 29 1 0 29 30 2 0 31 32 2 0 33 34 1 0 35 36 3 0 M END > (1254) ST028572 > (1254) C27H25F3N2O4 > (1254) 498.501800537109 > (1254) > (1254) 16 > (1254) F > (1254) 8 > (1254) MyriaScreenII > (1254) http://myriascreen.com/ > (1254) C=1(C(C=2C(CC(CC2OC1N)(C)C)=O)c1cc(OC)c(cc1)OCc1cc(C(F)(F)F)ccc1)C#N > (1254) 2-amino-4-(3-methoxy-4-{[3-(trifluoromethyl)phenyl]methoxy}phenyl)-7,7-dimethy l-5-oxo-4H-6,7,8-trihydrochromene-3-carbonitrile > (1254) 6 > (1254) 4 > (1254) 5 > (1254) -5.75962352752686 > (1254) 5.80414152145386 > (1254) 4 > (1254) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.6500 -0.0600 0.0000 C 0 0 0 0 0 0 -0.3400 0.8800 0.0000 C 0 0 0 0 0 0 0.6500 0.8800 0.0000 C 0 0 0 0 0 0 0.9600 -0.0700 0.0000 C 0 0 0 0 0 0 0.1600 -0.6600 0.0000 N 0 0 0 0 0 0 1.9500 -0.3500 0.0000 C 0 0 0 0 0 0 2.6900 0.3500 0.0000 C 0 0 0 0 0 0 1.9800 1.0800 0.0000 F 0 0 0 0 0 0 3.4300 1.0500 0.0000 F 0 0 0 0 0 0 3.3900 -0.3800 0.0000 F 0 0 0 0 0 0 2.2000 -1.3300 0.0000 O 0 0 0 0 0 0 -0.8400 1.7400 0.0000 C 0 0 0 0 0 0 -1.8300 1.7300 0.0000 C 0 0 0 0 0 0 -1.5600 -0.4100 0.0000 C 0 0 0 0 0 0 -2.3200 0.2200 0.0000 C 0 0 0 0 0 0 -3.2600 -0.1400 0.0000 C 0 0 0 0 0 0 -3.4300 -1.1000 0.0000 C 0 0 0 0 0 0 -2.6700 -1.7400 0.0000 C 0 0 0 0 0 0 -1.7300 -1.4000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 11 2 0 7 8 1 0 7 9 1 0 7 10 1 0 12 13 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (1255) ST028654 > (1255) C14H12F3NO > (1255) 267.250640869141 > (1255) > (1255) 16 > (1255) G > (1255) 8 > (1255) MyriaScreenII > (1255) http://myriascreen.com/ > (1255) c1(c(cc([nH]1)C(C(F)(F)F)=O)CC)c1ccccc1 > (1255) 1-(4-ethyl-5-phenylpyrrol-2-yl)-2,2,2-trifluoroethan-1-one > (1255) 2 > (1255) 4 > (1255) 2 > (1255) -3.94462132453918 > (1255) 3.23850917816162 > (1255) 1 > (1255) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -3.0300 -0.3700 0.0000 C 0 0 0 0 0 0 -3.0300 -1.3800 0.0000 C 0 0 0 0 0 0 -2.1800 -1.8700 0.0000 S 0 0 0 0 0 0 -1.3100 -1.3800 0.0000 N 0 0 0 0 0 0 -1.3100 -0.3700 0.0000 C 0 0 0 0 0 0 -2.1800 0.1200 0.0000 C 0 0 0 0 0 0 -2.1800 1.1300 0.0000 O 0 0 0 0 0 0 -0.4300 0.1400 0.0000 C 0 0 0 0 0 0 0.4300 -0.3600 0.0000 N 0 0 0 0 0 0 1.2800 0.1200 0.0000 C 0 0 0 0 0 0 1.2800 1.1400 0.0000 C 0 0 0 0 0 0 2.1600 1.6400 0.0000 C 0 0 0 0 0 0 3.0200 1.1200 0.0000 C 0 0 0 0 0 0 3.0200 0.1200 0.0000 C 0 0 0 0 0 0 2.1300 -0.3800 0.0000 C 0 0 0 0 0 0 3.9000 1.5800 0.0000 C 0 0 0 0 0 0 4.7600 1.0900 0.0000 O 0 0 0 0 0 0 3.8900 2.5800 0.0000 O 0 0 0 0 0 0 -0.4300 1.1500 0.0000 O 0 0 0 0 0 0 -0.4300 -1.8800 0.0000 C 0 0 0 0 0 0 -1.4800 -2.5800 0.0000 O 0 0 0 0 0 0 -3.0000 -2.4400 0.0000 O 0 0 0 0 0 0 -3.8900 -1.8700 0.0000 C 0 0 0 0 0 0 -4.7600 -1.3800 0.0000 C 0 0 0 0 0 0 -4.7600 -0.3700 0.0000 C 0 0 0 0 0 0 -3.8900 0.1200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 26 2 0 2 3 1 0 2 23 2 0 3 4 1 0 3 21 2 0 3 22 2 0 4 5 1 0 4 20 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 19 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 16 18 2 0 23 24 1 0 24 25 2 0 25 26 1 0 M END > (1256) ST028659 > (1256) C17H14N2O6S > (1256) 374.374053955078 > (1256) > (1256) 16 > (1256) H > (1256) 8 > (1256) MyriaScreenII > (1256) http://myriascreen.com/ > (1256) c12c(S(N(C)C(=C1O)C(Nc1ccc(C(O)=O)cc1)=O)(=O)=O)cccc2 > (1256) 4-[(4-hydroxy-2-methyl-1,1-dioxobenzo[e]1,2-thiazin-3-yl)carbonylamino]benzoic acid > (1256) 8 > (1256) 4 > (1256) 3 > (1256) -3.92842745780945 > (1256) 2.07290410995483 > (1256) 6 > (1256) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.8000 1.2800 0.0000 N 0 0 0 0 0 0 -2.2900 0.4200 0.0000 C 0 0 0 0 0 0 -1.7900 -0.4500 0.0000 C 0 0 0 0 0 0 -0.7900 -0.4500 0.0000 O 0 0 0 0 0 0 -0.2800 -1.3200 0.0000 C 0 0 0 0 0 0 0.7100 -1.3200 0.0000 C 0 0 0 0 0 0 1.2800 -0.5100 0.0000 O 0 0 0 0 0 0 2.2500 -0.8100 0.0000 C 0 0 0 0 0 0 3.0700 -0.2300 0.0000 C 0 0 0 0 0 0 2.9800 0.7900 0.0000 O 0 0 0 0 0 0 3.9200 -0.7100 0.0000 N 0 0 0 0 0 0 4.7800 -0.2000 0.0000 N 0 0 0 0 0 0 2.2500 -1.8000 0.0000 C 0 0 0 0 0 0 1.3200 -2.1300 0.0000 C 0 0 0 0 0 0 -2.2900 -1.3200 0.0000 C 0 0 0 0 0 0 -3.2900 -1.3200 0.0000 C 0 0 0 0 0 0 -3.7800 -0.4500 0.0000 C 0 0 0 0 0 0 -3.3000 0.4200 0.0000 C 0 0 0 0 0 0 -4.7800 -0.4400 0.0000 C 0 0 0 0 0 0 -0.7900 1.2800 0.0000 O 0 0 0 0 0 0 -2.3100 2.1300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 2 0 2 3 2 0 2 18 1 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 14 2 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 M CHG 2 1 1 20 -1 M END > (1257) ST028680 > (1257) C13H13N3O5 > (1257) 291.263427734375 > (1257) > (1257) 16 > (1257) A > (1257) 9 > (1257) MyriaScreenII > (1257) http://myriascreen.com/ > (1257) [N+](c1c(OCc2oc(C(=O)NN)cc2)ccc(c1)C)([O-])=O > (1257) 5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbohydrazide > (1257) 8 > (1257) 4 > (1257) 4 > (1257) -3.47186946868896 > (1257) 1.81722056865692 > (1257) 5 > (1257) 3 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 0.8700 0.2900 0.0000 C 0 0 0 0 0 0 0.8600 -0.7300 0.0000 C 0 0 0 0 0 0 1.7400 -1.2400 0.0000 S 0 0 0 0 0 0 2.6000 -0.7600 0.0000 C 0 0 0 0 0 0 3.4300 -1.3200 0.0000 C 0 0 0 0 0 0 4.2800 -0.8600 0.0000 C 0 0 0 0 0 0 5.1500 -1.3200 0.0000 C 0 0 0 0 0 0 6.0500 -0.8600 0.0000 C 0 0 0 0 0 0 6.0600 0.1700 0.0000 C 0 0 0 0 0 0 5.1800 0.6800 0.0000 C 0 0 0 0 0 0 4.2800 0.1800 0.0000 C 0 0 0 0 0 0 3.4100 -2.2500 0.0000 O 0 0 0 0 0 0 -0.0100 -1.2000 0.0000 N 0 0 0 0 0 0 -0.8800 -0.7000 0.0000 C 0 0 0 0 0 0 -0.8700 0.2900 0.0000 C 0 0 0 0 0 0 0.0200 0.7900 0.0000 C 0 0 0 0 0 0 0.0400 1.8000 0.0000 C 0 0 0 0 0 0 -1.7300 0.7600 0.0000 C 0 0 0 0 0 0 -2.5700 0.2600 0.0000 C 0 0 0 0 0 0 -3.4400 0.7400 0.0000 C 0 0 0 0 0 0 -4.2800 0.2600 0.0000 C 0 0 0 0 0 0 -5.1400 0.7600 0.0000 C 0 0 0 0 0 0 -5.1700 1.7400 0.0000 C 0 0 0 0 0 0 -4.3100 2.2500 0.0000 C 0 0 0 0 0 0 -3.4200 1.7700 0.0000 C 0 0 0 0 0 0 -6.0600 2.1800 0.0000 Br 0 0 0 0 0 0 -2.5600 -0.1000 0.0000 O 0 0 0 0 0 0 -1.7900 -1.1500 0.0000 C 0 0 0 0 0 0 1.7600 0.7900 0.0000 C 0 0 0 0 0 0 2.6600 1.2700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 16 1 0 1 29 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 12 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 13 14 2 0 14 15 1 0 14 28 1 0 15 16 2 0 15 18 1 0 16 17 1 0 18 19 1 0 19 20 1 0 19 27 2 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 23 26 1 0 24 25 1 0 29 30 3 0 M END > (1258) ST028704 > (1258) C24H19BrN2O2S > (1258) 479.397125244141 > (1258) > (1258) 16 > (1258) B > (1258) 9 > (1258) MyriaScreenII > (1258) http://myriascreen.com/ > (1258) c1(c(nc(c(c1C)CC(c1ccc(Br)cc1)=O)C)SCC(=O)c1ccccc1)C#N > (1258) 5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethyl-2-(2-oxo-2-phenylethylthio)pyrid ine-3-carbonitrile > (1258) 4 > (1258) 4 > (1258) 5 > (1258) -5.62989282608032 > (1258) 5.2626748085022 > (1258) 2 > (1258) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 3.4200 -1.6700 0.0000 C 0 0 0 0 0 0 4.2800 -1.1500 0.0000 C 0 0 0 0 0 0 4.2900 -0.1600 0.0000 C 0 0 0 0 0 0 3.4100 0.3300 0.0000 C 0 0 0 0 0 0 2.5600 -0.1700 0.0000 C 0 0 0 0 0 0 2.5600 -1.1700 0.0000 C 0 0 0 0 0 0 1.6800 0.3300 0.0000 O 0 0 0 0 0 0 0.8300 -0.1900 0.0000 C 0 0 0 0 0 0 0.1000 0.5200 0.0000 C 0 0 0 0 0 0 0.3400 1.4900 0.0000 O 0 0 0 0 0 0 -0.8600 0.2400 0.0000 N 0 0 0 0 0 0 -1.2200 -0.6900 0.0000 C 0 0 0 0 0 0 -2.2000 -0.6300 0.0000 C 0 0 0 0 0 0 -2.4300 0.3500 0.0000 C 0 0 0 0 0 0 -3.3800 0.7400 0.0000 C 0 0 0 0 0 0 -3.7700 -0.1900 0.0000 F 0 0 0 0 0 0 -2.9800 1.6700 0.0000 F 0 0 0 0 0 0 -4.2900 1.1300 0.0000 F 0 0 0 0 0 0 -1.6100 0.8800 0.0000 N 0 0 0 0 0 0 -0.6900 -1.5600 0.0000 C 0 0 0 0 0 0 3.4000 1.3400 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 21 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 19 1 0 12 13 2 0 12 20 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 1 0 15 17 1 0 15 18 1 0 M END > (1259) ST028714 > (1259) C13H10BrF3N2O2 > (1259) 363.133880615234 > (1259) > (1259) 16 > (1259) C > (1259) 9 > (1259) MyriaScreenII > (1259) http://myriascreen.com/ > (1259) c1ccc(c(OCC(n2nc(cc2C)C(F)(F)F)=O)c1)Br > (1259) 2-(2-bromophenoxy)-1-[5-methyl-3-(trifluoromethyl)pyrazolyl]ethan-1-one > (1259) 4 > (1259) 4 > (1259) 3 > (1259) -4.12598371505737 > (1259) 3.10286021232605 > (1259) 2 > (1259) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.9800 0.6000 0.0000 N 0 0 0 0 0 0 1.8300 1.1000 0.0000 C 0 0 0 0 0 0 2.8100 0.7800 0.0000 N 0 0 0 0 0 0 3.3800 1.5700 0.0000 C 0 0 0 0 0 0 2.8000 2.4000 0.0000 C 0 0 0 0 0 0 1.8500 2.1000 0.0000 S 0 0 0 0 0 0 0.1000 1.1000 0.0000 C 0 0 0 0 0 0 -0.7800 0.6000 0.0000 C 0 0 0 0 0 0 -0.7800 -0.3800 0.0000 C 0 0 0 0 0 0 -1.6400 -0.8900 0.0000 C 0 0 0 0 0 0 -2.4800 -0.3900 0.0000 C 0 0 0 0 0 0 -2.4900 0.6100 0.0000 C 0 0 0 0 0 0 -1.6300 1.1100 0.0000 C 0 0 0 0 0 0 -3.3800 1.1100 0.0000 O 0 0 0 0 0 0 -3.3600 2.1200 0.0000 C 0 0 0 0 0 0 -1.6500 -1.8900 0.0000 O 0 0 0 0 0 0 -2.5200 -2.4000 0.0000 C 0 0 0 0 0 0 0.1000 2.1000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 7 18 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 16 17 1 0 M END > (1260) ST028828 > (1260) C12H12N2O3S > (1260) 264.304962158203 > (1260) > (1260) 16 > (1260) D > (1260) 9 > (1260) MyriaScreenII > (1260) http://myriascreen.com/ > (1260) N(c1nccs1)C(c1cc(OC)cc(c1)OC)=O > (1260) (3,5-dimethoxyphenyl)-N-(1,3-thiazol-2-yl)carboxamide > (1260) 5 > (1260) 4 > (1260) 2 > (1260) -3.5379638671875 > (1260) 1.60588562488556 > (1260) 3 > (1260) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -5.4300 5.7700 0.0000 C 0 0 0 0 0 0 -4.8800 4.9000 0.0000 C 0 0 0 0 0 0 -5.3500 4.0300 0.0000 O 0 0 0 0 0 0 -4.8100 3.1500 0.0000 C 0 0 0 0 0 0 -3.7600 3.1500 0.0000 C 0 0 0 0 0 0 -3.2900 2.2800 0.0000 C 0 0 0 0 0 0 -3.7900 1.4100 0.0000 C 0 0 0 0 0 0 -4.7700 1.4100 0.0000 C 0 0 0 0 0 0 -5.2800 2.2800 0.0000 C 0 0 0 0 0 0 -3.2900 0.5400 0.0000 N 0 0 0 0 0 0 -3.7600 -0.3300 0.0000 N 0 0 0 0 0 0 -3.1400 -1.1000 0.0000 C 0 0 0 0 0 0 -2.1900 -0.7100 0.0000 C 0 0 0 0 0 0 -1.4000 -1.3100 0.0000 C 0 0 0 0 0 0 -1.5400 -2.2900 0.0000 C 0 0 0 0 0 0 -2.4100 -2.6800 0.0000 C 0 0 0 0 0 0 -3.2500 -2.0800 0.0000 C 0 0 0 0 0 0 -0.7100 -2.9400 0.0000 N 0 0 0 0 0 0 -0.8500 -3.9200 0.0000 C 0 0 0 0 0 0 -0.0800 -4.5000 0.0000 C 0 0 0 0 0 0 -0.0800 -5.5000 0.0000 C 0 0 0 0 0 0 0.9100 -5.7700 0.0000 C 0 0 0 0 0 0 1.4700 -4.9200 0.0000 C 0 0 0 0 0 0 2.4500 -4.8300 0.0000 C 0 0 0 0 0 0 3.0500 -5.6300 0.0000 C 0 0 0 0 0 0 4.0500 -5.5200 0.0000 C 0 0 0 0 0 0 4.4500 -4.6100 0.0000 C 0 0 0 0 0 0 3.8300 -3.7900 0.0000 C 0 0 0 0 0 0 2.8300 -3.9200 0.0000 C 0 0 0 0 0 0 5.4300 -4.5400 0.0000 Cl 0 0 0 0 0 0 0.8200 -4.2000 0.0000 O 0 0 0 0 0 0 -1.8000 -4.3000 0.0000 O 0 0 0 0 0 0 -2.3100 0.2700 0.0000 N 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 10 33 1 0 11 12 2 0 12 13 1 0 12 17 1 0 13 14 1 0 13 33 2 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 19 20 1 0 19 32 2 0 20 21 2 0 20 31 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 31 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 27 30 1 0 28 29 2 0 M END > (1261) ST028845 > (1261) C25H19ClN4O3 > (1261) 458.903717041016 > (1261) > (1261) 16 > (1261) E > (1261) 9 > (1261) MyriaScreenII > (1261) http://myriascreen.com/ > (1261) CCOc1ccc(n2nc3cc(NC(c4oc(c5ccc(cc5)Cl)cc4)=O)ccc3n2)cc1 > (1261) [5-(4-chlorophenyl)(2-furyl)]-N-[2-(4-ethoxyphenyl)(2-hydrobenzotriazol-5-yl)] carboxamide > (1261) 7 > (1261) 4 > (1261) 2 > (1261) -5.81263208389282 > (1261) 5.9902458190918 > (1261) 3 > (1261) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 1.5900 -0.7200 0.0000 C 0 0 0 0 0 0 1.0700 -1.5900 0.0000 C 0 0 0 0 0 0 0.0400 -1.5900 0.0000 C 0 0 0 0 0 0 -0.4400 -0.7200 0.0000 C 0 0 0 0 0 0 0.0400 0.1500 0.0000 C 0 0 0 0 0 0 1.0700 0.1500 0.0000 C 0 0 0 0 0 0 1.5900 1.0200 0.0000 N 0 0 0 0 0 0 1.1100 1.9000 0.0000 O 0 0 0 0 0 0 2.2700 1.4900 0.0000 O 0 0 0 0 0 0 -1.4800 -0.7200 0.0000 C 0 0 0 0 0 0 -1.9600 -1.5900 0.0000 O 0 0 0 0 0 0 -1.9600 0.1500 0.0000 O 0 0 0 0 0 0 -3.0000 0.1500 0.0000 C 0 0 0 0 0 0 -3.4800 1.0200 0.0000 C 0 0 0 0 0 0 -4.5200 1.0200 0.0000 C 0 0 0 0 0 0 -5.0000 1.9000 0.0000 C 0 0 0 0 0 0 1.5900 -2.4600 0.0000 N 0 0 0 0 0 0 2.5900 -2.4600 0.0000 O 0 0 0 0 0 0 1.1100 -3.3400 0.0000 O 0 0 0 0 0 0 2.5900 -0.7200 0.0000 S 0 0 0 0 0 0 3.1100 0.1500 0.0000 C 0 0 0 0 0 0 4.0800 0.4000 0.0000 N 0 0 0 0 0 0 4.1800 1.3600 0.0000 C 0 0 0 0 0 0 3.3000 1.7500 0.0000 C 0 0 0 0 0 0 3.1900 2.7500 0.0000 C 0 0 0 0 0 0 3.9700 3.3400 0.0000 C 0 0 0 0 0 0 4.8900 2.9300 0.0000 C 0 0 0 0 0 0 5.0000 1.9300 0.0000 C 0 0 0 0 0 0 2.5900 1.0200 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 2 0 17 19 1 0 20 21 1 0 21 22 1 0 21 29 2 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 24 29 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M CHG 4 7 1 9 -1 17 1 19 -1 M END > (1262) ST028855 > (1262) C18H16N4O6S > (1262) 416.414398193359 > (1262) > (1262) 16 > (1262) F > (1262) 9 > (1262) MyriaScreenII > (1262) http://myriascreen.com/ > (1262) c1(c([N+]([O-])=O)cc(cc1[N+]([O-])=O)C(=O)OCCCC)Sc1nc2ccccc2[nH]1 > (1262) butyl 4-benzimidazol-2-ylthio-3,5-dinitrobenzoate > (1262) 10 > (1262) 4 > (1262) 4 > (1262) -5.23685836791992 > (1262) 5.26681089401245 > (1262) 6 > (1262) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.5200 0.0000 0.0000 N 0 0 0 0 0 0 -0.4700 0.2100 0.0000 C 0 0 0 0 0 0 -0.9600 -0.6600 0.0000 C 0 0 0 0 0 0 -0.2800 -1.4000 0.0000 S 0 0 0 0 0 0 0.6200 -0.9900 0.0000 C 0 0 0 0 0 0 1.5400 -1.4000 0.0000 C 0 0 0 0 0 0 2.3300 -0.8000 0.0000 C 0 0 0 0 0 0 3.2400 -1.2000 0.0000 C 0 0 0 0 0 0 3.3700 -2.1900 0.0000 C 0 0 0 0 0 0 2.5700 -2.7900 0.0000 C 0 0 0 0 0 0 1.6400 -2.3900 0.0000 C 0 0 0 0 0 0 -1.9700 -0.7600 0.0000 C 0 0 0 0 0 0 -2.3700 -1.6900 0.0000 C 0 0 0 0 0 0 -3.3700 -1.8000 0.0000 O 0 0 0 0 0 0 -1.7900 -2.4900 0.0000 O 0 0 0 0 0 0 -0.6600 1.1900 0.0000 C 0 0 0 0 0 0 -1.3200 1.9400 0.0000 S 0 0 0 0 0 0 -0.7900 2.7900 0.0000 C 0 0 0 0 0 0 0.1800 2.5600 0.0000 C 0 0 0 0 0 0 0.2700 1.5600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 2 16 1 0 3 4 1 0 3 12 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 13 14 2 0 13 15 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (1263) ST028963 > (1263) C15H11NO2S2 > (1263) 301.389892578125 > (1263) > (1263) 16 > (1263) G > (1263) 9 > (1263) MyriaScreenII > (1263) http://myriascreen.com/ > (1263) n1c(c(CC(=O)O)sc1c1ccccc1)c1sccc1 > (1263) 2-(2-phenyl-4-(2-thienyl)-1,3-thiazol-5-yl)acetic acid > (1263) 3 > (1263) 4 > (1263) 4 > (1263) -4.45264959335327 > (1263) 4.15387678146362 > (1263) 2 > (1263) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.6000 -1.3400 0.0000 N 0 0 0 0 0 0 0.2900 -2.2900 0.0000 C 0 0 0 0 0 0 -0.7100 -2.2900 0.0000 S 0 0 0 0 0 0 -1.0100 -1.3400 0.0000 C 0 0 0 0 0 0 -0.2100 -0.7500 0.0000 C 0 0 0 0 0 0 -0.2100 0.2500 0.0000 O 0 0 0 0 0 0 -1.9800 -1.0700 0.0000 C 0 0 0 0 0 0 -2.2300 -0.1000 0.0000 C 0 0 0 0 0 0 -1.5200 0.6100 0.0000 C 0 0 0 0 0 0 -1.7800 1.5800 0.0000 C 0 0 0 0 0 0 -2.7500 1.8400 0.0000 C 0 0 0 0 0 0 -3.4600 1.1200 0.0000 C 0 0 0 0 0 0 -3.2000 0.1600 0.0000 C 0 0 0 0 0 0 -3.0000 2.8100 0.0000 O 0 0 0 0 0 0 -3.9700 3.0800 0.0000 C 0 0 0 0 0 0 -1.0700 2.2800 0.0000 Br 0 0 0 0 0 0 0.8800 -3.0800 0.0000 S 0 0 0 0 0 0 1.5600 -1.0300 0.0000 C 0 0 0 0 0 0 2.2800 -1.7000 0.0000 C 0 0 0 0 0 0 3.2300 -1.3900 0.0000 C 0 0 0 0 0 0 3.4400 -0.4200 0.0000 O 0 0 0 0 0 0 3.9700 -2.0600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 M END > (1264) ST028971 > (1264) C14H12BrNO4S2 > (1264) 402.289611816406 > (1264) > (1264) 16 > (1264) H > (1264) 9 > (1264) MyriaScreenII > (1264) http://myriascreen.com/ > (1264) N1(C(SC(/C1=O)=C/c1cc(Br)c(cc1)OC)=S)CCC(=O)O > (1264) 3-{5-[(3-bromo-4-methoxyphenyl)methylene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl} propanoic acid > (1264) 5 > (1264) 4 > (1264) 6 > (1264) -4.07779121398926 > (1264) 2.32001423835754 > (1264) 4 > (1264) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.5800 -0.9900 0.0000 C 0 0 0 0 0 0 -1.0900 -0.1000 0.0000 C 0 0 0 0 0 0 -2.0600 -0.3100 0.0000 C 0 0 0 0 0 0 -2.1500 -1.3100 0.0000 C 0 0 0 0 0 0 -1.2500 -1.7200 0.0000 S 0 0 0 0 0 0 -3.0700 -1.7200 0.0000 C 0 0 0 0 0 0 -3.9000 -1.1400 0.0000 C 0 0 0 0 0 0 -3.7800 -0.1300 0.0000 C 0 0 0 0 0 0 -2.8800 0.2800 0.0000 C 0 0 0 0 0 0 -0.6900 0.8100 0.0000 C 0 0 0 0 0 0 -0.3200 1.7200 0.0000 N 0 0 0 0 0 0 0.4100 -0.9900 0.0000 N 0 0 0 0 0 0 0.9000 -0.1300 0.0000 C 0 0 0 0 0 0 0.4000 0.7400 0.0000 O 0 0 0 0 0 0 1.8900 -0.1300 0.0000 C 0 0 0 0 0 0 2.4000 -0.9900 0.0000 C 0 0 0 0 0 0 3.4100 -0.9900 0.0000 C 0 0 0 0 0 0 3.9000 -0.1300 0.0000 C 0 0 0 0 0 0 3.3900 0.7400 0.0000 C 0 0 0 0 0 0 2.4000 0.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 12 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 3 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (1265) ST028990 > (1265) C16H14N2OS > (1265) 282.366027832031 > (1265) > (1265) 16 > (1265) A > (1265) 10 > (1265) MyriaScreenII > (1265) http://myriascreen.com/ > (1265) c1(c(c2CCCCc2s1)C#N)NC(=O)c1ccccc1 > (1265) N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))benzamide > (1265) 3 > (1265) 4 > (1265) 0 > (1265) -4.45839643478394 > (1265) 4.13967323303223 > (1265) 1 > (1265) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 1.2900 0.2100 0.0000 C 0 0 0 0 0 0 0.9800 -0.7500 0.0000 C 0 0 0 0 0 0 -0.0200 -0.7500 0.0000 C 0 0 0 0 0 0 -0.3200 0.2100 0.0000 N 0 0 0 0 0 0 0.4800 0.8000 0.0000 C 0 0 0 0 0 0 0.4800 1.8000 0.0000 O 0 0 0 0 0 0 -1.2700 0.5200 0.0000 C 0 0 0 0 0 0 -2.0200 -0.1500 0.0000 C 0 0 0 0 0 0 -2.9700 0.1600 0.0000 C 0 0 0 0 0 0 -3.7100 -0.5000 0.0000 C 0 0 0 0 0 0 -4.1700 0.3900 0.0000 F 0 0 0 0 0 0 -4.6700 -0.1900 0.0000 F 0 0 0 0 0 0 -3.5200 -1.4800 0.0000 F 0 0 0 0 0 0 -3.1700 1.1500 0.0000 C 0 0 0 0 0 0 -2.4300 1.8100 0.0000 C 0 0 0 0 0 0 -1.4900 1.5000 0.0000 C 0 0 0 0 0 0 -0.6100 -1.5500 0.0000 O 0 0 0 0 0 0 1.5700 -1.5500 0.0000 Cl 0 0 0 0 0 0 2.2400 0.5200 0.0000 N 0 0 0 0 0 0 2.9900 -0.1500 0.0000 C 0 0 0 0 0 0 2.7700 -1.1300 0.0000 C 0 0 0 0 0 0 3.5000 -1.8100 0.0000 C 0 0 0 0 0 0 4.4600 -1.5000 0.0000 C 0 0 0 0 0 0 4.6700 -0.5200 0.0000 C 0 0 0 0 0 0 3.9200 0.1500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 17 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 16 2 0 8 9 2 0 9 10 1 0 9 14 1 0 10 11 1 0 10 12 1 0 10 13 1 0 14 15 2 0 15 16 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (1266) ST028991 > (1266) C17H16ClF3N2O2 > (1266) 372.774230957031 > (1266) > (1266) 16 > (1266) B > (1266) 10 > (1266) MyriaScreenII > (1266) http://myriascreen.com/ > (1266) C1(=C(C(=O)N(C1=O)c1cc(C(F)(F)F)ccc1)Cl)NC1CCCCC1 > (1266) 3-chloro-4-(cyclohexylamino)-1-[3-(trifluoromethyl)phenyl]azoline-2,5-dione > (1266) 4 > (1266) 4 > (1266) 1 > (1266) -4.39601278305054 > (1266) 3.34432148933411 > (1266) 2 > (1266) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 0.4200 -1.2400 0.0000 C 0 0 0 0 0 0 -0.4500 -0.7400 0.0000 C 0 0 0 0 0 0 -1.3100 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3100 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.7500 0.0000 N 0 0 0 0 0 0 0.4300 -2.2400 0.0000 C 0 0 0 0 0 0 -2.1700 -2.7500 0.0000 C 0 0 0 0 0 0 -3.0400 -2.2600 0.0000 C 0 0 0 0 0 0 -3.0400 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -2.7500 0.0000 Cl 0 0 0 0 0 0 -2.1700 -3.7500 0.0000 C 0 0 0 0 0 0 -0.4500 0.2600 0.0000 N 0 0 0 0 0 0 -1.3100 0.7500 0.0000 C 0 0 0 0 0 0 -1.3200 1.7600 0.0000 C 0 0 0 0 0 0 -2.1800 2.2400 0.0000 C 0 0 0 0 0 0 -2.2000 3.2400 0.0000 C 0 0 0 0 0 0 -1.3400 3.7500 0.0000 C 0 0 0 0 0 0 -0.4600 3.2500 0.0000 C 0 0 0 0 0 0 -0.4600 2.2700 0.0000 C 0 0 0 0 0 0 1.2900 -0.7400 0.0000 C 0 0 0 0 0 0 1.2900 0.2800 0.0000 O 0 0 0 0 0 0 2.1500 -1.2200 0.0000 O 0 0 0 0 0 0 3.0300 -0.7300 0.0000 C 0 0 0 0 0 0 3.9000 -1.2200 0.0000 C 0 0 0 0 0 0 1.6100 1.4800 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 7 12 1 0 8 9 2 0 8 11 1 0 9 10 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 M END > (1267) ST028995 > (1267) C20H20Cl2N2O2 > (1267) 391.296478271484 > (1267) > (1267) 16 > (1267) C > (1267) 10 > (1267) MyriaScreenII > (1267) http://myriascreen.com/ > (1267) c1(c(c2ccc(c(c2nc1)C)Cl)NCc1ccccc1)C(=O)OCC.Cl > (1267) ethyl 7-chloro-8-methyl-4-[benzylamino]quinoline-3-carboxylate, chloride > (1267) 4 > (1267) 3 > (1267) 4 > (1267) -5.63943386077881 > (1267) 6.27353620529175 > (1267) 2 > (1267) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.3100 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4500 -0.4800 0.0000 C 0 0 0 0 0 0 0.4100 -0.9800 0.0000 C 0 0 0 0 0 0 1.2900 -0.4800 0.0000 C 0 0 0 0 0 0 1.2900 0.5200 0.0000 O 0 0 0 0 0 0 2.1600 -0.9800 0.0000 O 0 0 0 0 0 0 3.0400 -0.4600 0.0000 C 0 0 0 0 0 0 3.9200 -0.9700 0.0000 C 0 0 0 0 0 0 0.4300 -1.9900 0.0000 C 0 0 0 0 0 0 -0.4500 -2.5000 0.0000 N 0 0 0 0 0 0 -1.3100 -1.9900 0.0000 C 0 0 0 0 0 0 -2.1900 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0600 -1.9900 0.0000 C 0 0 0 0 0 0 -3.0600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1900 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9200 -0.4900 0.0000 Cl 0 0 0 0 0 0 -2.1900 -3.4900 0.0000 C 0 0 0 0 0 0 -0.4500 0.5100 0.0000 N 0 0 0 0 0 0 -0.4500 1.5000 0.0000 C 0 0 0 0 0 0 0.3900 2.0100 0.0000 C 0 0 0 0 0 0 0.3900 3.0000 0.0000 C 0 0 0 0 0 0 1.2400 3.4900 0.0000 C 0 0 0 0 0 0 2.1100 3.0000 0.0000 C 0 0 0 0 0 0 2.1200 2.0100 0.0000 C 0 0 0 0 0 0 1.2600 1.5100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 15 2 0 2 3 2 0 2 18 1 0 3 4 1 0 3 9 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 17 1 0 13 14 2 0 14 15 1 0 14 16 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (1268) ST029001 > (1268) C20H19ClN2O2 > (1268) 354.835845947266 > (1268) > (1268) 16 > (1268) D > (1268) 10 > (1268) MyriaScreenII > (1268) http://myriascreen.com/ > (1268) c12c(c(C(=O)OCC)cnc1c(C)cc(c2)Cl)NCc1ccccc1 > (1268) ethyl 6-chloro-8-methyl-4-[benzylamino]quinoline-3-carboxylate > (1268) 4 > (1268) 4 > (1268) 4 > (1268) -5.32954120635986 > (1268) 5.63189649581909 > (1268) 2 > (1268) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -1.3100 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4500 -0.4800 0.0000 C 0 0 0 0 0 0 0.4100 -0.9800 0.0000 C 0 0 0 0 0 0 1.2900 -0.4800 0.0000 C 0 0 0 0 0 0 1.2900 0.5200 0.0000 O 0 0 0 0 0 0 2.1500 -0.9800 0.0000 O 0 0 0 0 0 0 3.0400 -0.4600 0.0000 C 0 0 0 0 0 0 3.9200 -0.9700 0.0000 C 0 0 0 0 0 0 0.4300 -1.9900 0.0000 C 0 0 0 0 0 0 -0.4500 -2.5000 0.0000 N 0 0 0 0 0 0 -1.3100 -1.9900 0.0000 C 0 0 0 0 0 0 -2.1900 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0500 -1.9900 0.0000 C 0 0 0 0 0 0 -3.0500 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1900 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9200 -0.4900 0.0000 Cl 0 0 0 0 0 0 -2.1900 -3.4900 0.0000 C 0 0 0 0 0 0 -0.4500 0.5100 0.0000 N 0 0 0 0 0 0 -0.4500 1.5100 0.0000 C 0 0 0 0 0 0 0.4100 2.0000 0.0000 C 0 0 0 0 0 0 0.3900 2.9800 0.0000 N 0 0 0 0 0 0 -0.4700 3.4700 0.0000 C 0 0 0 0 0 0 1.2400 3.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 15 2 0 2 3 2 0 2 18 1 0 3 4 1 0 3 9 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 17 1 0 13 14 2 0 14 15 1 0 14 16 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 M END > (1269) ST029002 > (1269) C17H22ClN3O2 > (1269) 335.833404541016 > (1269) > (1269) 16 > (1269) E > (1269) 10 > (1269) MyriaScreenII > (1269) http://myriascreen.com/ > (1269) c12c(c(C(=O)OCC)cnc1c(C)cc(c2)Cl)NCCN(C)C > (1269) ethyl 4-{[2-(dimethylamino)ethyl]amino}-6-chloro-8-methylquinoline-3-carboxyla te > (1269) 5 > (1269) 4 > (1269) 5 > (1269) -4.64908218383789 > (1269) 3.67581462860107 > (1269) 2 > (1269) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 28 0 0 0 0 0 0 0 0999 V2000 -0.4600 -0.9800 0.0000 C 0 0 0 0 0 0 0.4100 -1.4800 0.0000 C 0 0 0 0 0 0 1.2900 -0.9800 0.0000 C 0 0 0 0 0 0 2.1500 -1.4800 0.0000 O 0 0 0 0 0 0 3.0300 -0.9600 0.0000 C 0 0 0 0 0 0 3.9100 -1.4600 0.0000 C 0 0 0 0 0 0 1.2900 0.0200 0.0000 O 0 0 0 0 0 0 0.4300 -2.4900 0.0000 C 0 0 0 0 0 0 -0.4600 -3.0000 0.0000 N 0 0 0 0 0 0 -1.3200 -2.4900 0.0000 C 0 0 0 0 0 0 -1.3200 -1.4900 0.0000 C 0 0 0 0 0 0 -2.2000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0600 -1.4900 0.0000 C 0 0 0 0 0 0 -3.0600 -2.4900 0.0000 C 0 0 0 0 0 0 -2.2000 -3.0000 0.0000 C 0 0 0 0 0 0 -3.9100 -0.9900 0.0000 O 0 0 0 0 0 0 -3.9100 0.0100 0.0000 C 0 0 0 0 0 0 -3.0600 0.5000 0.0000 C 0 0 0 0 0 0 -0.4600 0.0100 0.0000 N 0 0 0 0 0 0 -0.4600 1.0200 0.0000 C 0 0 0 0 0 0 0.4100 1.5100 0.0000 C 0 0 0 0 0 0 0.4100 2.5000 0.0000 C 0 0 0 0 0 0 -0.4600 3.0000 0.0000 C 0 0 0 0 0 0 -1.3200 2.5000 0.0000 C 0 0 0 0 0 0 -1.3200 1.5100 0.0000 C 0 0 0 0 0 0 1.2500 3.0000 0.0000 O 0 0 0 0 0 0 -3.1800 2.1600 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 11 1 0 1 19 1 0 2 3 1 0 2 8 1 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 1 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 22 26 1 0 23 24 2 0 24 25 1 0 M END > (1270) ST029004 > (1270) C20H21ClN2O4 > (1270) 388.850524902344 > (1270) > (1270) 16 > (1270) F > (1270) 10 > (1270) MyriaScreenII > (1270) http://myriascreen.com/ > (1270) c1(c(C(=O)OCC)cnc2c1cc(cc2)OCC)Nc1cc(O)ccc1.Cl > (1270) ethyl 6-ethoxy-4-[(3-hydroxyphenyl)amino]quinoline-3-carboxylate, chloride > (1270) 6 > (1270) 4 > (1270) 6 > (1270) -5.01834344863892 > (1270) 4.62230682373047 > (1270) 4 > (1270) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 28 0 0 0 0 0 0 0 0999 V2000 0.8400 -1.4700 0.0000 C 0 0 0 0 0 0 -0.0200 -0.9800 0.0000 C 0 0 0 0 0 0 -0.8800 -1.4900 0.0000 C 0 0 0 0 0 0 -0.8800 -2.4800 0.0000 C 0 0 0 0 0 0 -0.0200 -2.9900 0.0000 N 0 0 0 0 0 0 0.8600 -2.4800 0.0000 C 0 0 0 0 0 0 -1.7600 -2.9900 0.0000 C 0 0 0 0 0 0 -2.6200 -2.4800 0.0000 C 0 0 0 0 0 0 -2.6200 -1.4900 0.0000 C 0 0 0 0 0 0 -1.7600 -0.9900 0.0000 C 0 0 0 0 0 0 -3.4900 -0.9900 0.0000 O 0 0 0 0 0 0 -3.4900 0.0000 0.0000 C 0 0 0 0 0 0 -4.3500 0.5000 0.0000 C 0 0 0 0 0 0 -0.0200 0.0200 0.0000 N 0 0 0 0 0 0 -0.0200 1.0100 0.0000 C 0 0 0 0 0 0 0.8400 1.5100 0.0000 C 0 0 0 0 0 0 1.6900 1.0100 0.0000 C 0 0 0 0 0 0 2.5500 1.5100 0.0000 N 0 0 0 0 0 0 2.5500 2.5100 0.0000 C 0 0 0 0 0 0 1.6900 2.9900 0.0000 C 0 0 0 0 0 0 0.8300 2.5100 0.0000 C 0 0 0 0 0 0 1.7200 -0.9800 0.0000 C 0 0 0 0 0 0 1.7200 0.0300 0.0000 O 0 0 0 0 0 0 2.5900 -1.4700 0.0000 O 0 0 0 0 0 0 3.4700 -0.9600 0.0000 C 0 0 0 0 0 0 4.3500 -1.4500 0.0000 C 0 0 0 0 0 0 -1.8500 1.5900 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 14 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 M END > (1271) ST029005 > (1271) C20H22ClN3O3 > (1271) 387.865814208984 > (1271) > (1271) 16 > (1271) G > (1271) 10 > (1271) MyriaScreenII > (1271) http://myriascreen.com/ > (1271) c1(c(c2cc(OCC)ccc2nc1)NCc1cnccc1)C(=O)OCC.Cl > (1271) ethyl 6-ethoxy-4-[(3-pyridylmethyl)amino]quinoline-3-carboxylate, chloride > (1271) 6 > (1271) 4 > (1271) 7 > (1271) -4.99414348602295 > (1271) 4.03851652145386 > (1271) 3 > (1271) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -1.2700 -1.0100 0.0000 C 0 0 0 0 0 0 -1.2600 -2.0200 0.0000 C 0 0 0 0 0 0 -0.4200 -2.5200 0.0000 N 0 0 0 0 0 0 0.4300 -2.0100 0.0000 C 0 0 0 0 0 0 0.4200 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 N 0 0 0 0 0 0 0.4300 1.0100 0.0000 C 0 0 0 0 0 0 0.4300 2.0100 0.0000 C 0 0 0 0 0 0 1.3000 2.5100 0.0000 C 0 0 0 0 0 0 2.1700 2.0200 0.0000 C 0 0 0 0 0 0 3.0400 2.5200 0.0000 C 0 0 0 0 0 0 3.0300 3.5200 0.0000 O 0 0 0 0 0 0 3.9000 2.0300 0.0000 O 0 0 0 0 0 0 2.1700 1.0100 0.0000 C 0 0 0 0 0 0 1.3000 0.5100 0.0000 C 0 0 0 0 0 0 1.2900 -2.5200 0.0000 C 0 0 0 0 0 0 -2.1200 -2.5200 0.0000 C 0 0 0 0 0 0 -2.9600 -2.0200 0.0000 C 0 0 0 0 0 0 -3.0200 -1.0100 0.0000 C 0 0 0 0 0 0 -2.1500 -0.4900 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5200 0.0000 C 0 0 0 0 0 0 -2.1400 -3.5200 0.0000 C 0 0 0 0 0 0 1.7300 -1.1000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 2 0 2 3 1 0 2 18 2 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 16 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 15 1 0 12 13 2 0 12 14 1 0 15 16 2 0 18 19 1 0 18 23 1 0 19 20 2 0 20 21 1 0 20 22 1 0 M END > (1272) ST029009 > (1272) C19H19ClN2O2 > (1272) 342.824829101563 > (1272) > (1272) 16 > (1272) H > (1272) 10 > (1272) MyriaScreenII > (1272) http://myriascreen.com/ > (1272) c12c(nc(cc1Nc1ccc(C(=O)O)cc1)C)c(C)cc(c2)C.Cl > (1272) 4-[(2,6,8-trimethyl-4-quinolyl)amino]benzoic acid, chloride > (1272) 4 > (1272) 4 > (1272) 1 > (1272) -5.21709299087524 > (1272) 5.77306890487671 > (1272) 2 > (1272) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.4100 -2.2400 0.0000 C 0 0 0 0 0 0 0.1000 -3.1200 0.0000 C 0 0 0 0 0 0 -0.5700 -3.8700 0.0000 S 0 0 0 0 0 0 -1.4600 -3.4700 0.0000 C 0 0 0 0 0 0 -1.3800 -2.4600 0.0000 C 0 0 0 0 0 0 -2.1800 -1.8800 0.0000 C 0 0 0 0 0 0 -2.3600 -3.9100 0.0000 C 0 0 0 0 0 0 1.0800 -3.1200 0.0000 N 0 0 0 0 0 0 1.5600 -2.2200 0.0000 C 0 0 0 0 0 0 1.0600 -1.3500 0.0000 N 0 0 0 0 0 0 0.0700 -1.3700 0.0000 C 0 0 0 0 0 0 -0.4300 -0.4900 0.0000 N 0 0 0 0 0 0 0.0300 0.3800 0.0000 C 0 0 0 0 0 0 -0.4700 1.2600 0.0000 C 0 0 0 0 0 0 0.0200 2.1400 0.0000 C 0 0 0 0 0 0 1.0000 2.1600 0.0000 C 0 0 0 0 0 0 1.4800 3.0300 0.0000 C 0 0 0 0 0 0 0.9800 3.9100 0.0000 O 0 0 0 0 0 0 2.4800 3.0500 0.0000 O 0 0 0 0 0 0 1.5200 1.2800 0.0000 C 0 0 0 0 0 0 1.0400 0.4000 0.0000 C 0 0 0 0 0 0 -4.9300 -2.8500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 21 2 0 14 15 2 0 15 16 1 0 16 17 1 0 16 20 2 0 17 18 2 0 17 19 1 0 20 21 1 0 M END > (1273) ST029010 > (1273) C15H14ClN3O2S > (1273) 335.813873291016 > (1273) > (1273) 16 > (1273) A > (1273) 11 > (1273) MyriaScreenII > (1273) http://myriascreen.com/ > (1273) c12c(sc(c2C)C)ncnc1Nc1ccc(C(=O)O)cc1.Cl > (1273) 4-[(5,6-dimethylthiopheno[3,2-e]pyrimidin-4-yl)amino]benzoic acid, chloride > (1273) 5 > (1273) 4 > (1273) 1 > (1273) -4.40714550018311 > (1273) 3.72944116592407 > (1273) 2 > (1273) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 3.0200 4.0300 0.0000 C 0 0 0 0 0 0 3.0200 5.0300 0.0000 C 0 0 0 0 0 0 3.0200 3.0200 0.0000 C 0 0 0 0 0 0 2.1600 2.4900 0.0000 O 0 0 0 0 0 0 2.1600 1.4900 0.0000 C 0 0 0 0 0 0 3.0200 1.0100 0.0000 O 0 0 0 0 0 0 1.3100 1.0100 0.0000 C 0 0 0 0 0 0 1.3100 0.0000 0.0000 C 0 0 0 0 0 0 0.4500 -0.4800 0.0000 C 0 0 0 0 0 0 0.4500 -1.4900 0.0000 C 0 0 0 0 0 0 -0.4100 -2.0100 0.0000 N 0 0 0 0 0 0 -0.4100 -3.0200 0.0000 C 0 0 0 0 0 0 -1.3000 -3.5400 0.0000 C 0 0 0 0 0 0 -2.1600 -3.0600 0.0000 C 0 0 0 0 0 0 -3.0200 -3.5400 0.0000 C 0 0 0 0 0 0 -3.0200 -4.5500 0.0000 C 0 0 0 0 0 0 -2.1600 -5.0300 0.0000 C 0 0 0 0 0 0 -1.3000 -4.5500 0.0000 C 0 0 0 0 0 0 1.3100 -2.0100 0.0000 O 0 0 0 0 0 0 1 2 3 0 1 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 19 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (1274) ST029058 > (1274) C15H17NO3 > (1274) 259.304931640625 > (1274) > (1274) 16 > (1274) B > (1274) 11 > (1274) MyriaScreenII > (1274) http://myriascreen.com/ > (1274) C(#C)COC(=O)CCCC(NCc1ccccc1)=O > (1274) prop-2-ynyl 4-[N-benzylcarbamoyl]butanoate > (1274) 4 > (1274) 4 > (1274) 7 > (1274) -3.62075400352478 > (1274) 1.6549586057663 > (1274) 3 > (1274) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -0.0600 -1.0300 0.0000 C 0 0 0 0 0 0 -0.9300 -1.5400 0.0000 C 0 0 0 0 0 0 -1.8000 -1.0300 0.0000 C 0 0 0 0 0 0 -1.8000 -0.0500 0.0000 C 0 0 0 0 0 0 -2.6600 0.4600 0.0000 O 0 0 0 0 0 0 -2.6600 1.4700 0.0000 C 0 0 0 0 0 0 -3.5300 1.9500 0.0000 C 0 0 0 0 0 0 -3.7400 2.9300 0.0000 O 0 0 0 0 0 0 -4.7300 3.0300 0.0000 C 0 0 0 0 0 0 -5.1400 2.1400 0.0000 C 0 0 0 0 0 0 -4.4000 1.4700 0.0000 C 0 0 0 0 0 0 -0.9300 0.4600 0.0000 O 0 0 0 0 0 0 -2.6600 -1.5400 0.0000 C 0 0 0 0 0 0 -2.6600 -2.5500 0.0000 C 0 0 0 0 0 0 -1.8000 -3.0300 0.0000 C 0 0 0 0 0 0 -0.9300 -2.5500 0.0000 C 0 0 0 0 0 0 0.8000 -1.5400 0.0000 N 0 0 0 0 0 0 1.6700 -1.0300 0.0000 C 0 0 0 0 0 0 1.6700 -0.0200 0.0000 C 0 0 0 0 0 0 2.5400 0.4600 0.0000 C 0 0 0 0 0 0 3.4000 -0.0200 0.0000 C 0 0 0 0 0 0 4.2700 0.4900 0.0000 C 0 0 0 0 0 0 5.1400 -0.0200 0.0000 O 0 0 0 0 0 0 4.2700 1.4700 0.0000 C 0 0 0 0 0 0 3.4000 -1.0300 0.0000 C 0 0 0 0 0 0 2.5400 -1.5400 0.0000 C 0 0 0 0 0 0 -0.0600 -0.0200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 27 2 0 2 3 1 0 2 16 1 0 3 4 1 0 3 13 1 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 10 11 1 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 1 0 18 19 2 0 18 26 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 25 1 0 22 23 2 0 22 24 1 0 25 26 2 0 M END > (1275) ST029066 > (1275) C21H25NO5 > (1275) 371.433227539063 > (1275) > (1275) 16 > (1275) C > (1275) 11 > (1275) MyriaScreenII > (1275) http://myriascreen.com/ > (1275) C(C1C(C(OCC2OCCC2)=O)CC=CC1)(Nc1ccc(C(=O)C)cc1)=O > (1275) oxolan-2-ylmethyl 6-[N-(4-acetylphenyl)carbamoyl]cyclohex-3-enecarboxylate > (1275) 6 > (1275) 4 > (1275) 5 > (1275) -4.88619232177734 > (1275) 4.23770904541016 > (1275) 5 > (1275) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 4.7700 0.7600 0.0000 C 0 0 0 0 0 0 5.6400 1.2900 0.0000 C 0 0 0 0 0 0 3.9200 0.2800 0.0000 C 0 0 0 0 0 0 3.0500 0.7600 0.0000 O 0 0 0 0 0 0 2.1800 0.2800 0.0000 C 0 0 0 0 0 0 2.1800 -0.7200 0.0000 O 0 0 0 0 0 0 1.3100 0.7600 0.0000 C 0 0 0 0 0 0 0.4400 0.2800 0.0000 C 0 0 0 0 0 0 -0.4400 0.7600 0.0000 C 0 0 0 0 0 0 -1.2800 0.2800 0.0000 C 0 0 0 0 0 0 -2.1500 0.7600 0.0000 N 0 0 0 0 0 0 -3.0200 0.2400 0.0000 C 0 0 0 0 0 0 -3.9000 0.7600 0.0000 C 0 0 0 0 0 0 -4.7700 0.2400 0.0000 C 0 0 0 0 0 0 -4.7700 -0.7600 0.0000 C 0 0 0 0 0 0 -5.6400 -1.2900 0.0000 I 0 0 0 0 0 0 -3.9000 -1.2400 0.0000 C 0 0 0 0 0 0 -3.0200 -0.7600 0.0000 C 0 0 0 0 0 0 -1.2800 -0.7200 0.0000 O 0 0 0 0 0 0 1 2 3 0 1 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 19 2 0 11 12 1 0 12 13 1 0 12 18 2 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 M END > (1276) ST029076 > (1276) C14H14INO3 > (1276) 371.174560546875 > (1276) > (1276) 16 > (1276) D > (1276) 11 > (1276) MyriaScreenII > (1276) http://myriascreen.com/ > (1276) C(#C)COC(=O)CCCC(Nc1ccc(cc1)I)=O > (1276) prop-2-ynyl 4-[N-(4-iodophenyl)carbamoyl]butanoate > (1276) 4 > (1276) 4 > (1276) 6 > (1276) -4.329918384552 > (1276) 3.73233127593994 > (1276) 3 > (1276) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8800 -0.7400 0.0000 C 0 0 0 0 0 0 -0.8800 -1.7700 0.0000 N 0 0 0 0 0 0 -0.0200 -2.2600 0.0000 C 0 0 0 0 0 0 0.8700 -1.7700 0.0000 C 0 0 0 0 0 0 1.7400 -2.2600 0.0000 C 0 0 0 0 0 0 1.7400 -3.2500 0.0000 C 0 0 0 0 0 0 2.6100 -3.7500 0.0000 I 0 0 0 0 0 0 0.8700 -3.7500 0.0000 C 0 0 0 0 0 0 -0.0200 -3.2500 0.0000 C 0 0 0 0 0 0 -1.7400 -0.2400 0.0000 C 0 0 0 0 0 0 -1.7400 0.7500 0.0000 C 0 0 0 0 0 0 -0.8800 1.2400 0.0000 C 0 0 0 0 0 0 -0.8800 2.2300 0.0000 C 0 0 0 0 0 0 -1.7400 2.7200 0.0000 C 0 0 0 0 0 0 -2.6100 2.2300 0.0000 C 0 0 0 0 0 0 -2.6100 1.2400 0.0000 C 0 0 0 0 0 0 -1.7400 3.7500 0.0000 F 0 0 0 0 0 0 -0.0200 0.7500 0.0000 F 0 0 0 0 0 0 -0.0200 -0.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 19 2 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 12 18 1 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 M END > (1277) ST029078 > (1277) C14H10F2INO > (1277) 373.140808105469 > (1277) > (1277) 16 > (1277) E > (1277) 11 > (1277) MyriaScreenII > (1277) http://myriascreen.com/ > (1277) C(Nc1ccc(I)cc1)(Cc1c(cc(cc1)F)F)=O > (1277) 2-(2,4-difluorophenyl)-N-(4-iodophenyl)acetamide > (1277) 2 > (1277) 4 > (1277) 2 > (1277) -4.6469030380249 > (1277) 4.95473051071167 > (1277) 1 > (1277) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.2800 -2.5000 0.0000 C 0 0 0 0 0 0 -0.4100 -2.0200 0.0000 N 0 0 0 0 0 0 -0.4200 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 O 0 0 0 0 0 0 0.4400 -0.5000 0.0000 C 0 0 0 0 0 0 0.4400 0.4800 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 2.1400 2.5200 0.0000 O 0 0 0 0 0 0 2.1400 3.5000 0.0000 C 0 0 0 0 0 0 1.2700 3.9900 0.0000 C 0 0 0 0 0 0 0.4100 3.5000 0.0000 F 0 0 0 0 0 0 1.2700 4.9900 0.0000 C 0 0 0 0 0 0 2.1100 5.5000 0.0000 C 0 0 0 0 0 0 3.0000 5.0200 0.0000 C 0 0 0 0 0 0 3.0200 4.0000 0.0000 C 0 0 0 0 0 0 0.4400 2.4900 0.0000 O 0 0 0 0 0 0 -1.2800 -3.5000 0.0000 C 0 0 0 0 0 0 -2.1400 -4.0300 0.0000 C 0 0 0 0 0 0 -3.0200 -3.5300 0.0000 C 0 0 0 0 0 0 -3.0200 -2.5500 0.0000 C 0 0 0 0 0 0 -2.1600 -2.0200 0.0000 C 0 0 0 0 0 0 -2.1400 -5.0200 0.0000 C 0 0 0 0 0 0 -1.2700 -5.5000 0.0000 C 0 0 0 0 0 0 -0.4100 -4.9900 0.0000 C 0 0 0 0 0 0 -0.4100 -3.9900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 22 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 1 0 18 26 1 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 2 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (1278) ST029113 > (1278) C21H18FNO3 > (1278) 351.377258300781 > (1278) > (1278) 16 > (1278) F > (1278) 11 > (1278) MyriaScreenII > (1278) http://myriascreen.com/ > (1278) c1(NC(=O)CCCC(Oc2c(F)cccc2)=O)c2c(cccc2)ccc1 > (1278) 2-fluorophenyl 4-(N-naphthylcarbamoyl)butanoate > (1278) 4 > (1278) 4 > (1278) 6 > (1278) -5.05563306808472 > (1278) 5.02687740325928 > (1278) 3 > (1278) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 -0.0500 -2.5900 0.0000 N 0 0 0 0 0 0 0.7700 -3.1200 0.0000 C 0 0 0 0 0 0 0.5100 -4.0900 0.0000 C 0 0 0 0 0 0 -0.4800 -4.1100 0.0000 C 0 0 0 0 0 0 -0.7900 -3.2000 0.0000 C 0 0 0 0 0 0 -1.7600 -2.9400 0.0000 O 0 0 0 0 0 0 -0.9300 -4.9700 0.0000 C 0 0 0 0 0 0 -0.4100 -5.8100 0.0000 C 0 0 0 0 0 0 0.5800 -5.7900 0.0000 C 0 0 0 0 0 0 1.0600 -4.9200 0.0000 C 0 0 0 0 0 0 0.0400 -4.4900 0.0000 C 0 0 0 0 0 0 1.7100 -2.7800 0.0000 O 0 0 0 0 0 0 -0.2000 -1.6300 0.0000 C 0 0 0 0 0 0 0.5900 -1.0500 0.0000 C 0 0 0 0 0 0 0.4800 -0.0400 0.0000 C 0 0 0 0 0 0 -0.4400 0.3400 0.0000 C 0 0 0 0 0 0 -0.5100 1.3500 0.0000 C 0 0 0 0 0 0 -1.3600 1.7700 0.0000 N 0 0 0 0 0 0 -1.4300 2.7800 0.0000 C 0 0 0 0 0 0 -0.6200 3.3100 0.0000 C 0 0 0 0 0 0 -0.6900 4.3200 0.0000 C 0 0 0 0 0 0 -1.5700 4.7500 0.0000 C 0 0 0 0 0 0 -1.5700 5.7200 0.0000 Cl 0 0 0 0 0 0 -2.4600 4.1600 0.0000 C 0 0 0 0 0 0 -2.3600 3.1500 0.0000 C 0 0 0 0 0 0 0.3400 1.9000 0.0000 O 0 0 0 0 0 0 -1.2600 -0.3000 0.0000 C 0 0 0 0 0 0 -1.1200 -1.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 2 3 1 0 2 12 2 0 3 4 1 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 11 1 0 8 9 2 0 9 10 1 0 10 11 1 0 13 14 1 0 13 28 2 0 14 15 2 0 15 16 1 0 16 17 1 0 16 27 2 0 17 18 1 0 17 26 2 0 18 19 1 0 19 20 1 0 19 25 2 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 27 28 1 0 M END > (1279) ST029158 > (1279) C22H17ClN2O3 > (1279) 392.841369628906 > (1279) > (1279) 16 > (1279) G > (1279) 11 > (1279) MyriaScreenII > (1279) http://myriascreen.com/ > (1279) N1(C(C2C3C=CC(C2C1=O)C3)=O)c1ccc(C(Nc2ccc(Cl)cc2)=O)cc1 > (1279) [4-(3,5-dioxo-4-azatricyclo[5.2.1.0<2,6>]dec-8-en-4-yl)phenyl]-N-(4-chlorophen yl)carboxamide > (1279) 5 > (1279) 4 > (1279) 0 > (1279) -5.34612607955933 > (1279) 5.57541990280151 > (1279) 3 > (1279) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0200 -0.0100 0.0000 C 0 0 0 0 0 0 -0.8700 -0.4800 0.0000 N 0 0 0 0 0 0 -0.8700 -1.4900 0.0000 C 0 0 0 0 0 0 -1.7300 -2.0100 0.0000 C 0 0 0 0 0 0 -1.7300 -3.0100 0.0000 C 0 0 0 0 0 0 -0.8700 -3.4900 0.0000 C 0 0 0 0 0 0 -0.8700 -4.4700 0.0000 I 0 0 0 0 0 0 -0.0200 -3.0100 0.0000 C 0 0 0 0 0 0 -0.0200 -2.0100 0.0000 C 0 0 0 0 0 0 0.8700 -0.4800 0.0000 O 0 0 0 0 0 0 -0.0200 0.9900 0.0000 C 0 0 0 0 0 0 0.8700 1.4700 0.0000 C 0 0 0 0 0 0 0.8700 2.4700 0.0000 C 0 0 0 0 0 0 1.7300 3.0000 0.0000 C 0 0 0 0 0 0 1.7300 4.0000 0.0000 C 0 0 0 0 0 0 0.8700 4.4700 0.0000 C 0 0 0 0 0 0 -0.0200 4.0000 0.0000 C 0 0 0 0 0 0 -0.0200 3.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 1 0 3 9 2 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (1280) ST029195 > (1280) C15H20INO > (1280) 357.234405517578 > (1280) > (1280) 16 > (1280) H > (1280) 11 > (1280) MyriaScreenII > (1280) http://myriascreen.com/ > (1280) C(Nc1ccc(cc1)I)(=O)CCC1CCCCC1 > (1280) 3-cyclohexyl-N-(4-iodophenyl)propanamide > (1280) 2 > (1280) 3 > (1280) 3 > (1280) -5.09261226654053 > (1280) 6.13139057159424 > (1280) 1 > (1280) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.1300 0.8900 0.0000 N 0 0 0 0 0 0 0.4100 1.8200 0.0000 C 0 0 0 0 0 0 1.4000 1.8500 0.0000 N 0 0 0 0 0 0 1.7200 0.8900 0.0000 N 0 0 0 0 0 0 0.9500 0.3200 0.0000 C 0 0 0 0 0 0 1.0300 -0.6800 0.0000 S 0 0 0 0 0 0 0.2000 -1.2500 0.0000 C 0 0 0 0 0 0 0.2600 -2.2400 0.0000 C 0 0 0 0 0 0 1.1600 -2.6700 0.0000 C 0 0 0 0 0 0 2.0000 -2.1200 0.0000 C 0 0 0 0 0 0 1.2200 -3.6900 0.0000 C 0 0 0 0 0 0 0.4000 -4.2300 0.0000 C 0 0 0 0 0 0 -0.5300 -3.7900 0.0000 C 0 0 0 0 0 0 -0.5700 -2.7900 0.0000 C 0 0 0 0 0 0 -0.2600 2.5400 0.0000 C 0 0 0 0 0 0 0.0500 3.5100 0.0000 N 0 0 0 0 0 0 -0.6300 4.2300 0.0000 C 0 0 0 0 0 0 -1.6100 4.0100 0.0000 C 0 0 0 0 0 0 -1.9100 3.0600 0.0000 C 0 0 0 0 0 0 -1.2300 2.3300 0.0000 C 0 0 0 0 0 0 -0.8600 0.5600 0.0000 C 0 0 0 0 0 0 -1.0500 -0.4400 0.0000 C 0 0 0 0 0 0 -2.0000 -0.7400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 1 0 22 23 2 0 M END > (1281) L414794 > (1281) C18H18N4S > (1281) 322.433868408203 > (1281) > (1281) 17 > (1281) A > (1281) 2 > (1281) MyriaScreenII > (1281) http://myriascreen.com/ > (1281) n1(c(nnc1SCc1c(C)cccc1)c1ncccc1)CC=C > (1281) 3-[(2-methylphenyl)methylthio]-4-prop-2-enyl-5-(2-pyridyl)-1,2,4-triazole > (1281) 4 > (1281) 4 > (1281) 6 > (1281) -5.05288362503052 > (1281) 4.91812372207642 > (1281) 0 > (1281) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.8700 -0.7000 0.0000 N 0 0 0 0 0 0 1.6000 -1.3800 0.0000 C 0 0 0 0 0 0 1.2000 -2.2900 0.0000 N 0 0 0 0 0 0 0.2000 -2.1700 0.0000 N 0 0 0 0 0 0 -0.0200 -1.2100 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7000 0.0000 S 0 0 0 0 0 0 -0.8800 0.2900 0.0000 C 0 0 0 0 0 0 -1.7700 0.8000 0.0000 C 0 0 0 0 0 0 -2.6200 0.3200 0.0000 C 0 0 0 0 0 0 -3.5100 0.8000 0.0000 C 0 0 0 0 0 0 -3.4800 1.8000 0.0000 C 0 0 0 0 0 0 -2.6200 2.2900 0.0000 C 0 0 0 0 0 0 -1.7500 1.8000 0.0000 C 0 0 0 0 0 0 -4.3800 0.3200 0.0000 C 0 0 0 0 0 0 -4.3800 -0.7000 0.0000 C 0 0 0 0 0 0 -3.5100 -1.1800 0.0000 C 0 0 0 0 0 0 -2.6400 -0.7000 0.0000 C 0 0 0 0 0 0 2.5300 -1.0000 0.0000 C 0 0 0 0 0 0 3.3100 -1.6300 0.0000 N 0 0 0 0 0 0 4.2300 -1.2700 0.0000 C 0 0 0 0 0 0 4.3800 -0.2800 0.0000 C 0 0 0 0 0 0 3.6000 0.3500 0.0000 C 0 0 0 0 0 0 2.6700 -0.0300 0.0000 C 0 0 0 0 0 0 0.9900 0.2900 0.0000 C 0 0 0 0 0 0 0.2000 0.9000 0.0000 C 0 0 0 0 0 0 0.3200 1.8900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 24 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 9 17 1 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 25 1 0 25 26 2 0 M END > (1282) L415375 > (1282) C21H18N4S > (1282) 358.466888427734 > (1282) > (1282) 17 > (1282) B > (1282) 2 > (1282) MyriaScreenII > (1282) http://myriascreen.com/ > (1282) n1(c(nnc1SCc1c2c(cccc2)ccc1)c1ncccc1)CC=C > (1282) 3-(naphthylmethylthio)-4-prop-2-enyl-5-(2-pyridyl)-1,2,4-triazole > (1282) 4 > (1282) 4 > (1282) 6 > (1282) -5.49882173538208 > (1282) 5.61484622955322 > (1282) 0 > (1282) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.1100 -0.3900 0.0000 C 0 0 0 0 0 0 -1.7000 0.4300 0.0000 C 0 0 0 0 0 0 -2.6500 0.1100 0.0000 C 0 0 0 0 0 0 -2.6500 -0.8900 0.0000 C 0 0 0 0 0 0 -1.7000 -1.2000 0.0000 O 0 0 0 0 0 0 -3.5200 -1.3800 0.0000 C 0 0 0 0 0 0 -4.3800 -0.8900 0.0000 C 0 0 0 0 0 0 -4.3800 0.1100 0.0000 C 0 0 0 0 0 0 -3.5200 0.6100 0.0000 C 0 0 0 0 0 0 -1.4000 1.3800 0.0000 N 0 0 0 0 0 0 -0.1100 -0.3900 0.0000 C 0 0 0 0 0 0 0.3900 0.4800 0.0000 N 0 0 0 0 0 0 1.3900 0.4800 0.0000 C 0 0 0 0 0 0 1.8800 1.3400 0.0000 C 0 0 0 0 0 0 2.8800 1.3400 0.0000 C 0 0 0 0 0 0 3.3800 0.4800 0.0000 C 0 0 0 0 0 0 4.3800 0.4800 0.0000 Cl 0 0 0 0 0 0 2.8900 -0.3900 0.0000 C 0 0 0 0 0 0 1.8900 -0.3900 0.0000 C 0 0 0 0 0 0 0.3900 -1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 9 2 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 1 0 13 19 2 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 M END > (1283) L418994 > (1283) C15H11ClN2O2 > (1283) 286.717315673828 > (1283) > (1283) 17 > (1283) C > (1283) 2 > (1283) MyriaScreenII > (1283) http://myriascreen.com/ > (1283) c1(c(c2ccccc2o1)N)C(Nc1ccc(cc1)Cl)=O > (1283) (3-aminobenzo[d]furan-2-yl)-N-(4-chlorophenyl)carboxamide > (1283) 4 > (1283) 4 > (1283) 1 > (1283) -4.11256217956543 > (1283) 3.49884343147278 > (1283) 2 > (1283) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.6200 -1.1800 0.0000 C 0 0 0 0 0 0 0.9800 -0.2500 0.0000 C 0 0 0 0 0 0 0.4700 0.6100 0.0000 C 0 0 0 0 0 0 1.1300 1.3600 0.0000 N 0 0 0 0 0 0 2.0400 0.9700 0.0000 C 0 0 0 0 0 0 1.9600 -0.0200 0.0000 S 0 0 0 0 0 0 2.9100 1.4800 0.0000 S 0 0 0 0 0 0 0.9200 2.3400 0.0000 C 0 0 0 0 0 0 1.5800 3.0800 0.0000 C 0 0 0 0 0 0 1.0800 3.9600 0.0000 C 0 0 0 0 0 0 0.1000 3.7300 0.0000 C 0 0 0 0 0 0 0.0000 2.7400 0.0000 C 0 0 0 0 0 0 -0.5400 0.7000 0.0000 O 0 0 0 0 0 0 1.2100 -2.0000 0.0000 C 0 0 0 0 0 0 0.6200 -2.8000 0.0000 N 0 0 0 0 0 0 -0.3300 -2.4900 0.0000 C 0 0 0 0 0 0 -0.3300 -1.4900 0.0000 C 0 0 0 0 0 0 -1.1900 -0.9900 0.0000 C 0 0 0 0 0 0 -2.0500 -1.4900 0.0000 C 0 0 0 0 0 0 -2.0500 -2.4900 0.0000 C 0 0 0 0 0 0 -1.1900 -2.9900 0.0000 C 0 0 0 0 0 0 -2.9100 -1.0000 0.0000 Br 0 0 0 0 0 0 0.9400 -3.7500 0.0000 C 0 0 0 0 0 0 1.9100 -3.9600 0.0000 C 0 0 0 0 0 0 2.2200 -2.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 14 1 0 1 17 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 13 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 11 12 1 0 14 15 1 0 14 25 2 0 15 16 1 0 15 23 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 23 24 1 0 M END > (1284) L419060 > (1284) C18H17BrN2O2S2 > (1284) 437.381256103516 > (1284) > (1284) 17 > (1284) D > (1284) 2 > (1284) MyriaScreenII > (1284) http://myriascreen.com/ > (1284) C1(=C2\C(N(C3CCCC3)C(S2)=S)=O)/C(N(CC)c2c1cc(cc2)Br)=O > (1284) 5-(5-bromo-1-ethyl-2-oxobenzo[d]azolidin-3-ylidene)-3-cyclopentyl-2-thioxo-1,3 -thiazolidin-4-one > (1284) 4 > (1284) 4 > (1284) 2 > (1284) -5.16779518127441 > (1284) 4.62948560714722 > (1284) 2 > (1284) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.0600 -0.8900 0.0000 C 0 0 0 0 0 0 0.3000 0.0400 0.0000 C 0 0 0 0 0 0 -0.2100 0.9000 0.0000 C 0 0 0 0 0 0 0.4500 1.6600 0.0000 N 0 0 0 0 0 0 1.3600 1.2600 0.0000 C 0 0 0 0 0 0 1.2800 0.2700 0.0000 S 0 0 0 0 0 0 2.2300 1.7800 0.0000 S 0 0 0 0 0 0 0.2300 2.6200 0.0000 C 0 0 0 0 0 0 0.9600 3.3000 0.0000 C 0 0 0 0 0 0 1.9100 3.0000 0.0000 C 0 0 0 0 0 0 2.6400 3.6800 0.0000 C 0 0 0 0 0 0 3.5900 3.3800 0.0000 C 0 0 0 0 0 0 -1.2200 0.9900 0.0000 O 0 0 0 0 0 0 0.5300 -1.7100 0.0000 C 0 0 0 0 0 0 -0.0600 -2.5100 0.0000 N 0 0 0 0 0 0 -1.0100 -2.2100 0.0000 C 0 0 0 0 0 0 -1.0100 -1.2000 0.0000 C 0 0 0 0 0 0 -1.8700 -0.7000 0.0000 C 0 0 0 0 0 0 -2.7300 -1.2000 0.0000 C 0 0 0 0 0 0 -2.7300 -2.2100 0.0000 C 0 0 0 0 0 0 -1.8700 -2.7000 0.0000 C 0 0 0 0 0 0 -3.5900 -0.7100 0.0000 Br 0 0 0 0 0 0 0.2600 -3.4700 0.0000 C 0 0 0 0 0 0 1.2300 -3.6800 0.0000 C 0 0 0 0 0 0 1.5400 -1.7100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 14 1 0 1 17 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 13 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 14 15 1 0 14 25 2 0 15 16 1 0 15 23 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 23 24 1 0 M END > (1285) L419125 > (1285) C18H19BrN2O2S2 > (1285) 439.397125244141 > (1285) > (1285) 17 > (1285) E > (1285) 2 > (1285) MyriaScreenII > (1285) http://myriascreen.com/ > (1285) C1(=C2\C(N(CCCCC)C(S2)=S)=O)/C(N(CC)c2c1cc(cc2)Br)=O > (1285) 5-(5-bromo-1-ethyl-2-oxobenzo[d]azolidin-3-ylidene)-3-pentyl-2-thioxo-1,3-thia zolidin-4-one > (1285) 4 > (1285) 4 > (1285) 5 > (1285) -5.26597309112549 > (1285) 4.83989381790161 > (1285) 2 > (1285) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.6300 -1.1800 0.0000 C 0 0 0 0 0 0 0.9800 -0.2500 0.0000 C 0 0 0 0 0 0 0.4700 0.6000 0.0000 C 0 0 0 0 0 0 1.1300 1.3600 0.0000 N 0 0 0 0 0 0 2.0500 0.9600 0.0000 C 0 0 0 0 0 0 1.9600 -0.0200 0.0000 S 0 0 0 0 0 0 2.9100 1.4800 0.0000 S 0 0 0 0 0 0 0.9100 2.3300 0.0000 C 0 0 0 0 0 0 1.6400 3.0000 0.0000 C 0 0 0 0 0 0 1.4200 3.9800 0.0000 C 0 0 0 0 0 0 -0.5300 0.6900 0.0000 O 0 0 0 0 0 0 1.2200 -2.0000 0.0000 C 0 0 0 0 0 0 0.6300 -2.8100 0.0000 N 0 0 0 0 0 0 -0.3200 -2.5000 0.0000 C 0 0 0 0 0 0 -0.3200 -1.5000 0.0000 C 0 0 0 0 0 0 -1.1900 -1.0000 0.0000 C 0 0 0 0 0 0 -2.0500 -1.5000 0.0000 C 0 0 0 0 0 0 -2.0500 -2.5000 0.0000 C 0 0 0 0 0 0 -1.1900 -3.0000 0.0000 C 0 0 0 0 0 0 -2.9100 -1.0000 0.0000 Br 0 0 0 0 0 0 0.9400 -3.7600 0.0000 C 0 0 0 0 0 0 1.9200 -3.9800 0.0000 C 0 0 0 0 0 0 2.2200 -2.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 15 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 1 0 12 13 1 0 12 23 2 0 13 14 1 0 13 21 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 21 22 1 0 M END > (1286) L419192 > (1286) C16H15BrN2O2S2 > (1286) 411.343383789063 > (1286) > (1286) 17 > (1286) F > (1286) 2 > (1286) MyriaScreenII > (1286) http://myriascreen.com/ > (1286) C1(=C2\C(N(CCC)C(S2)=S)=O)/C(N(CC)c2c1cc(cc2)Br)=O > (1286) 5-(5-bromo-1-ethyl-2-oxobenzo[d]azolidin-3-ylidene)-3-propyl-2-thioxo-1,3-thia zolidin-4-one > (1286) 4 > (1286) 4 > (1286) 3 > (1286) -4.80397415161133 > (1286) 3.84574341773987 > (1286) 2 > (1286) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.6300 -1.1900 0.0000 C 0 0 0 0 0 0 0.9900 -0.2500 0.0000 C 0 0 0 0 0 0 0.4700 0.6000 0.0000 C 0 0 0 0 0 0 1.1300 1.3600 0.0000 N 0 0 0 0 0 0 2.0500 0.9600 0.0000 C 0 0 0 0 0 0 1.9600 -0.0200 0.0000 S 0 0 0 0 0 0 2.9200 1.4800 0.0000 S 0 0 0 0 0 0 0.9200 2.3300 0.0000 C 0 0 0 0 0 0 1.6500 3.0000 0.0000 C 0 0 0 0 0 0 1.4300 3.9800 0.0000 C 0 0 0 0 0 0 2.6000 2.7100 0.0000 C 0 0 0 0 0 0 -0.5300 0.6900 0.0000 O 0 0 0 0 0 0 1.2200 -2.0000 0.0000 C 0 0 0 0 0 0 0.6300 -2.8100 0.0000 N 0 0 0 0 0 0 -0.3200 -2.5000 0.0000 C 0 0 0 0 0 0 -0.3200 -1.5000 0.0000 C 0 0 0 0 0 0 -1.1800 -1.0000 0.0000 C 0 0 0 0 0 0 -2.0500 -1.5000 0.0000 C 0 0 0 0 0 0 -2.0500 -2.5000 0.0000 C 0 0 0 0 0 0 -1.1800 -3.0000 0.0000 C 0 0 0 0 0 0 -2.9200 -1.0000 0.0000 Br 0 0 0 0 0 0 0.9500 -3.7700 0.0000 C 0 0 0 0 0 0 1.9200 -3.9800 0.0000 C 0 0 0 0 0 0 2.2200 -2.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 13 1 0 1 16 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 1 0 9 11 1 0 13 14 1 0 13 24 2 0 14 15 1 0 14 22 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 22 23 1 0 M END > (1287) L419249 > (1287) C17H17BrN2O2S2 > (1287) 425.370269775391 > (1287) > (1287) 17 > (1287) G > (1287) 2 > (1287) MyriaScreenII > (1287) http://myriascreen.com/ > (1287) C1(=C2\C(N(CC(C)C)C(S2)=S)=O)/C(N(CC)c2c1cc(cc2)Br)=O > (1287) 5-(5-bromo-1-ethyl-2-oxobenzo[d]azolidin-3-ylidene)-3-(2-methylpropyl)-2-thiox o-1,3-thiazolidin-4-one > (1287) 4 > (1287) 4 > (1287) 3 > (1287) -5.03486967086792 > (1287) 4.34271430969238 > (1287) 2 > (1287) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.6300 -0.7100 0.0000 C 0 0 0 0 0 0 0.9800 0.2200 0.0000 C 0 0 0 0 0 0 0.4700 1.0800 0.0000 C 0 0 0 0 0 0 1.1300 1.8400 0.0000 N 0 0 0 0 0 0 2.0500 1.4500 0.0000 C 0 0 0 0 0 0 1.9600 0.4500 0.0000 S 0 0 0 0 0 0 2.9100 1.9600 0.0000 S 0 0 0 0 0 0 0.9100 2.8000 0.0000 C 0 0 0 0 0 0 1.6400 3.4800 0.0000 C 0 0 0 0 0 0 1.4200 4.4500 0.0000 C 0 0 0 0 0 0 2.5900 3.1800 0.0000 C 0 0 0 0 0 0 -0.5300 1.1700 0.0000 O 0 0 0 0 0 0 1.2200 -1.5300 0.0000 C 0 0 0 0 0 0 0.6300 -2.3300 0.0000 N 0 0 0 0 0 0 -0.3200 -2.0200 0.0000 C 0 0 0 0 0 0 -0.3200 -1.0200 0.0000 C 0 0 0 0 0 0 -1.1900 -0.5200 0.0000 C 0 0 0 0 0 0 -2.0500 -1.0200 0.0000 C 0 0 0 0 0 0 -2.0500 -2.0200 0.0000 C 0 0 0 0 0 0 -1.1900 -2.5200 0.0000 C 0 0 0 0 0 0 -2.9100 -0.5300 0.0000 Br 0 0 0 0 0 0 0.9400 -3.2900 0.0000 C 0 0 0 0 0 0 1.9200 -3.5000 0.0000 C 0 0 0 0 0 0 2.2200 -4.4500 0.0000 C 0 0 0 0 0 0 2.2200 -1.5300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 13 1 0 1 16 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 1 0 9 11 1 0 13 14 1 0 13 25 2 0 14 15 1 0 14 22 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 22 23 1 0 23 24 1 0 M END > (1288) L419451 > (1288) C18H19BrN2O2S2 > (1288) 439.397125244141 > (1288) > (1288) 17 > (1288) H > (1288) 2 > (1288) MyriaScreenII > (1288) http://myriascreen.com/ > (1288) C1(=C2\C(N(CC(C)C)C(S2)=S)=O)/C(N(CCC)c2c1cc(cc2)Br)=O > (1288) 5-(5-bromo-2-oxo-1-propylbenzo[d]azolidin-3-ylidene)-3-(2-methylpropyl)-2-thio xo-1,3-thiazolidin-4-one > (1288) 4 > (1288) 4 > (1288) 4 > (1288) -5.2657904624939 > (1288) 4.8397102355957 > (1288) 2 > (1288) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.6300 0.0600 0.0000 C 0 0 0 0 0 0 1.2200 -0.7600 0.0000 C 0 0 0 0 0 0 0.6300 -1.5600 0.0000 N 0 0 0 0 0 0 -0.3200 -1.2500 0.0000 C 0 0 0 0 0 0 -0.3200 -0.2500 0.0000 C 0 0 0 0 0 0 -1.1900 0.2500 0.0000 C 0 0 0 0 0 0 -2.0500 -0.2600 0.0000 C 0 0 0 0 0 0 -2.0500 -1.2500 0.0000 C 0 0 0 0 0 0 -1.1900 -1.7500 0.0000 C 0 0 0 0 0 0 -2.9100 0.2400 0.0000 Br 0 0 0 0 0 0 0.9400 -2.5100 0.0000 C 0 0 0 0 0 0 1.9200 -2.7200 0.0000 C 0 0 0 0 0 0 2.2200 -0.7600 0.0000 O 0 0 0 0 0 0 0.9800 0.9900 0.0000 C 0 0 0 0 0 0 0.4700 1.8500 0.0000 C 0 0 0 0 0 0 1.1300 2.6000 0.0000 N 0 0 0 0 0 0 2.0500 2.2100 0.0000 C 0 0 0 0 0 0 1.9600 1.2200 0.0000 S 0 0 0 0 0 0 2.9100 2.7200 0.0000 S 0 0 0 0 0 0 -0.5300 1.9400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 2 0 2 3 1 0 2 13 2 0 3 4 1 0 3 11 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 11 12 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 20 2 0 16 17 1 0 17 18 1 0 17 19 2 0 M END > (1289) L419559 > (1289) C13H9BrN2O2S2 > (1289) 369.262725830078 > (1289) > (1289) 17 > (1289) A > (1289) 3 > (1289) MyriaScreenII > (1289) http://myriascreen.com/ > (1289) C1(/C(N(CC)c2c1cc(cc2)Br)=O)=C1\C(NC(S1)=S)=O > (1289) 5-(5-bromo-1-ethyl-2-oxobenzo[d]azolidin-3-ylidene)-2-thioxo-1,3-thiazolidin-4 -one > (1289) 4 > (1289) 4 > (1289) 1 > (1289) -3.98685693740845 > (1289) 2.35739874839783 > (1289) 2 > (1289) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.6300 -0.9800 0.0000 C 0 0 0 0 0 0 0.9800 -0.0500 0.0000 C 0 0 0 0 0 0 0.4700 0.8100 0.0000 C 0 0 0 0 0 0 1.1300 1.5700 0.0000 N 0 0 0 0 0 0 2.0500 1.1800 0.0000 C 0 0 0 0 0 0 1.9600 0.1800 0.0000 S 0 0 0 0 0 0 2.9100 1.6900 0.0000 S 0 0 0 0 0 0 0.9100 2.5300 0.0000 C 0 0 0 0 0 0 -0.0500 2.8300 0.0000 C 0 0 0 0 0 0 -0.8300 2.2300 0.0000 O 0 0 0 0 0 0 -1.6500 2.8100 0.0000 C 0 0 0 0 0 0 -1.3500 3.7600 0.0000 C 0 0 0 0 0 0 -0.3500 3.7700 0.0000 C 0 0 0 0 0 0 -0.5300 0.9000 0.0000 O 0 0 0 0 0 0 1.2200 -1.8000 0.0000 C 0 0 0 0 0 0 0.6300 -2.6000 0.0000 N 0 0 0 0 0 0 -0.3200 -2.3000 0.0000 C 0 0 0 0 0 0 -0.3200 -1.3000 0.0000 C 0 0 0 0 0 0 -1.1900 -0.7900 0.0000 C 0 0 0 0 0 0 -2.0500 -1.3000 0.0000 C 0 0 0 0 0 0 -2.0500 -2.3000 0.0000 C 0 0 0 0 0 0 -1.1900 -2.8000 0.0000 C 0 0 0 0 0 0 -2.9100 -0.8000 0.0000 Br 0 0 0 0 0 0 0.9400 -3.5600 0.0000 C 0 0 0 0 0 0 1.9200 -3.7700 0.0000 C 0 0 0 0 0 0 2.2200 -1.8000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 18 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 14 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 1 0 15 16 1 0 15 26 2 0 16 17 1 0 16 24 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 24 25 1 0 M END > (1290) L419583 > (1290) C18H17BrN2O3S2 > (1290) 453.380645751953 > (1290) > (1290) 17 > (1290) B > (1290) 3 > (1290) MyriaScreenII > (1290) http://myriascreen.com/ > (1290) C1(=C2\C(N(CC3OCCC3)C(S2)=S)=O)/C(N(CC)c2c1cc(cc2)Br)=O > (1290) 5-(5-bromo-1-ethyl-2-oxobenzo[d]azolidin-3-ylidene)-3-(oxolan-2-ylmethyl)-2-th ioxo-1,3-thiazolidin-4-one > (1290) 5 > (1290) 4 > (1290) 3 > (1290) -4.84456634521484 > (1290) 3.37178349494934 > (1290) 3 > (1290) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 1.5000 0.0000 N 0 0 0 0 0 0 -3.0400 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 N 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -4.7500 0.5000 0.0000 C 0 0 0 0 0 0 -4.7500 1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 2.0100 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 3.0100 0.0000 O 0 0 0 0 0 0 -0.4400 1.9900 0.0000 C 0 0 0 0 0 0 0.4300 1.4800 0.0000 C 0 0 0 0 0 0 0.4300 0.4800 0.0000 C 0 0 0 0 0 0 -0.4400 0.0000 0.0000 N 0 0 0 0 0 0 -0.4500 -1.0100 0.0000 C 0 0 0 0 0 0 -1.3200 -1.5100 0.0000 C 0 0 0 0 0 0 -2.1800 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0600 -1.5000 0.0000 N 0 0 0 0 0 0 -3.0600 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1900 -3.0100 0.0000 C 0 0 0 0 0 0 -1.3200 -2.5100 0.0000 C 0 0 0 0 0 0 1.2900 -0.0200 0.0000 N 0 0 0 0 0 0 1.3000 1.9800 0.0000 C 0 0 0 0 0 0 2.1600 1.4900 0.0000 O 0 0 0 0 0 0 1.3000 2.9800 0.0000 N 0 0 0 0 0 0 2.1600 3.4800 0.0000 C 0 0 0 0 0 0 2.1600 4.4800 0.0000 C 0 0 0 0 0 0 3.0100 4.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 25 1 0 15 16 1 0 15 24 2 0 16 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 M END > (1291) L420123 > (1291) C22H20N6O2 > (1291) 400.440032958984 > (1291) > (1291) 17 > (1291) C > (1291) 3 > (1291) MyriaScreenII > (1291) http://myriascreen.com/ > (1291) c12c(c(=O)n3c(n2)c(ccc3)C)cc(c(n1Cc1cnccc1)=N)C(=O)NCC=C > (1291) [2-imino-10-methyl-5-oxo-1-(3-pyridylmethyl)(1,6-dihydropyridino[2,3-d]pyridin o[1,2-a]pyrimidin-3-yl)]-N-prop-2-enylcarboxamide > (1291) 8 > (1291) 4 > (1291) 5 > (1291) -4.25561428070068 > (1291) 1.49657762050629 > (1291) 2 > (1291) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -1.6600 0.5000 0.0000 C 0 0 0 0 0 0 -1.6600 1.4900 0.0000 C 0 0 0 0 0 0 -2.5200 2.0100 0.0000 C 0 0 0 0 0 0 -3.3900 1.5000 0.0000 N 0 0 0 0 0 0 -3.4000 0.5000 0.0000 C 0 0 0 0 0 0 -2.5300 0.0000 0.0000 N 0 0 0 0 0 0 -4.2600 0.0000 0.0000 C 0 0 0 0 0 0 -5.1100 0.5000 0.0000 C 0 0 0 0 0 0 -5.1100 1.5000 0.0000 C 0 0 0 0 0 0 -4.2600 2.0100 0.0000 C 0 0 0 0 0 0 -4.2600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.5200 3.0100 0.0000 O 0 0 0 0 0 0 -0.7900 2.0000 0.0000 C 0 0 0 0 0 0 0.0800 1.4800 0.0000 C 0 0 0 0 0 0 0.0700 0.4900 0.0000 C 0 0 0 0 0 0 -0.8000 0.0000 0.0000 N 0 0 0 0 0 0 -0.8000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.6800 -1.5000 0.0000 C 0 0 0 0 0 0 -1.6800 -2.5100 0.0000 C 0 0 0 0 0 0 -2.5400 -3.0100 0.0000 C 0 0 0 0 0 0 0.9400 -0.0200 0.0000 N 0 0 0 0 0 0 0.9400 1.9800 0.0000 C 0 0 0 0 0 0 1.8100 1.4800 0.0000 N 0 0 0 0 0 0 2.6800 1.9800 0.0000 C 0 0 0 0 0 0 3.5400 1.4800 0.0000 C 0 0 0 0 0 0 3.6400 0.4900 0.0000 O 0 0 0 0 0 0 4.6200 0.2700 0.0000 C 0 0 0 0 0 0 5.1100 1.1400 0.0000 C 0 0 0 0 0 0 4.4500 1.8900 0.0000 C 0 0 0 0 0 0 0.9400 2.9800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 22 1 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 22 23 1 0 22 30 2 0 23 24 1 0 24 25 1 0 25 26 1 0 25 29 2 0 26 27 1 0 27 28 2 0 28 29 1 0 M END > (1292) L420190 > (1292) C22H23N5O3 > (1292) 405.456512451172 > (1292) > (1292) 17 > (1292) D > (1292) 3 > (1292) MyriaScreenII > (1292) http://myriascreen.com/ > (1292) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CCCC)=N)C(NCc1occc1)=O > (1292) (1-butyl-2-imino-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyri midin-3-yl))-N-(2-furylmethyl)carboxamide > (1292) 8 > (1292) 4 > (1292) 6 > (1292) -4.76696348190308 > (1292) 3.26462149620056 > (1292) 3 > (1292) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.6200 -0.2200 0.0000 C 0 0 0 0 0 0 0.9900 0.7100 0.0000 C 0 0 0 0 0 0 0.4700 1.5700 0.0000 C 0 0 0 0 0 0 1.1300 2.3200 0.0000 N 0 0 0 0 0 0 2.0400 1.9300 0.0000 C 0 0 0 0 0 0 1.9600 0.9400 0.0000 S 0 0 0 0 0 0 2.9100 2.4400 0.0000 S 0 0 0 0 0 0 0.9100 3.3000 0.0000 C 0 0 0 0 0 0 -0.0400 3.5800 0.0000 C 0 0 0 0 0 0 1.6500 3.9700 0.0000 C 0 0 0 0 0 0 -0.5400 1.6600 0.0000 O 0 0 0 0 0 0 1.2100 -1.0400 0.0000 C 0 0 0 0 0 0 0.6200 -1.8500 0.0000 N 0 0 0 0 0 0 -0.3300 -1.5400 0.0000 C 0 0 0 0 0 0 -0.3300 -0.5400 0.0000 C 0 0 0 0 0 0 -1.1900 -0.0400 0.0000 C 0 0 0 0 0 0 -2.0500 -0.5400 0.0000 C 0 0 0 0 0 0 -2.0500 -1.5400 0.0000 C 0 0 0 0 0 0 -1.1900 -2.0300 0.0000 C 0 0 0 0 0 0 -2.9100 -0.0400 0.0000 Br 0 0 0 0 0 0 0.9400 -2.8000 0.0000 C 0 0 0 0 0 0 1.9200 -3.0200 0.0000 C 0 0 0 0 0 0 2.2200 -3.9700 0.0000 O 0 0 0 0 0 0 2.5900 -2.2700 0.0000 O 0 0 0 0 0 0 2.2200 -1.0500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 15 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 8 10 1 0 12 13 1 0 12 25 2 0 13 14 1 0 13 21 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 21 22 1 0 22 23 2 0 22 24 1 0 M END > (1293) L420212 > (1293) C16H13BrN2O4S2 > (1293) 441.326293945313 > (1293) > (1293) 17 > (1293) E > (1293) 3 > (1293) MyriaScreenII > (1293) http://myriascreen.com/ > (1293) C1(=C2\C(N(C(C)C)C(S2)=S)=O)/C(N(CC(=O)O)c2c1cc(cc2)Br)=O > (1293) 2-{5-bromo-3-[3-(methylethyl)-4-oxo-2-thioxo(1,3-thiazolidin-5-ylidene)]-2-oxo benzo[d]azolidinyl}acetic acid > (1293) 6 > (1293) 4 > (1293) 4 > (1293) -4.28213024139404 > (1293) 2.46894836425781 > (1293) 4 > (1293) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 1.3800 1.7100 0.0000 C 0 0 0 0 0 0 2.3900 1.7300 0.0000 C 0 0 0 0 0 0 2.7100 0.7800 0.0000 C 0 0 0 0 0 0 1.9200 0.1900 0.0000 N 0 0 0 0 0 0 1.1000 0.7500 0.0000 C 0 0 0 0 0 0 0.1400 0.4300 0.0000 C 0 0 0 0 0 0 -0.0400 -0.5500 0.0000 C 0 0 0 0 0 0 -0.9700 -0.8800 0.0000 N 0 0 0 0 0 0 -1.7500 -0.2200 0.0000 C 0 0 0 0 0 0 -1.5500 0.7600 0.0000 C 0 0 0 0 0 0 -0.6000 1.1000 0.0000 C 0 0 0 0 0 0 1.9400 -0.8200 0.0000 C 0 0 0 0 0 0 2.8100 -1.3000 0.0000 C 0 0 0 0 0 0 2.8300 -2.3000 0.0000 N 0 0 0 0 0 0 1.9700 -2.8000 0.0000 C 0 0 0 0 0 0 1.9900 -3.8000 0.0000 C 0 0 0 0 0 0 2.8600 -4.2800 0.0000 O 0 0 0 0 0 0 3.7100 -3.7700 0.0000 C 0 0 0 0 0 0 3.6900 -2.7700 0.0000 C 0 0 0 0 0 0 3.6700 0.4900 0.0000 O 0 0 0 0 0 0 2.9600 2.5600 0.0000 O 0 0 0 0 0 0 0.7800 2.5200 0.0000 C 0 0 0 0 0 0 1.0500 3.4800 0.0000 C 0 0 0 0 0 0 0.3500 4.1900 0.0000 C 0 0 0 0 0 0 0.6200 5.1600 0.0000 C 0 0 0 0 0 0 1.5700 5.4100 0.0000 C 0 0 0 0 0 0 1.8400 6.3700 0.0000 O 0 0 0 0 0 0 1.1300 7.0800 0.0000 C 0 0 0 0 0 0 0.1700 6.8200 0.0000 C 0 0 0 0 0 0 -0.0900 5.8600 0.0000 O 0 0 0 0 0 0 2.2800 4.7000 0.0000 C 0 0 0 0 0 0 2.0200 3.7300 0.0000 C 0 0 0 0 0 0 -0.1900 2.2600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 20 2 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 22 23 1 0 22 33 2 0 23 24 2 0 23 32 1 0 24 25 1 0 25 26 2 0 25 30 1 0 26 27 1 0 26 31 1 0 27 28 1 0 28 29 1 0 29 30 1 0 31 32 2 0 M END > (1294) L420220 > (1294) C24H25N3O6 > (1294) 451.479125976563 > (1294) > (1294) 17 > (1294) F > (1294) 3 > (1294) MyriaScreenII > (1294) http://myriascreen.com/ > (1294) C1(=C(C(=O)N(C1c1cnccc1)CCN1CCOCC1)O)C(c1cc2OCCOc2cc1)=O > (1294) 4-(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylcarbonyl)-3-hydroxy-1-(2-morpholin-4-yleth yl)-5-(3-pyridyl)-3-pyrrolin-2-one > (1294) 9 > (1294) 4 > (1294) 6 > (1294) -4.12964582443237 > (1294) 0.362902253866196 > (1294) 6 > (1294) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 1.2500 -0.4200 0.0000 C 0 0 0 0 0 0 1.2800 0.5800 0.0000 C 0 0 0 0 0 0 2.2400 0.8600 0.0000 N 0 0 0 0 0 0 2.8000 0.0300 0.0000 C 0 0 0 0 0 0 2.1900 -0.7600 0.0000 S 0 0 0 0 0 0 3.8000 0.0000 0.0000 S 0 0 0 0 0 0 2.5700 1.8000 0.0000 C 0 0 0 0 0 0 3.5600 1.9800 0.0000 C 0 0 0 0 0 0 0.4900 1.1800 0.0000 N 0 0 0 0 0 0 0.4200 -0.9900 0.0000 C 0 0 0 0 0 0 -0.4800 -0.5500 0.0000 N 0 0 0 0 0 0 -1.3100 -1.1200 0.0000 C 0 0 0 0 0 0 -2.2100 -0.6900 0.0000 C 0 0 0 0 0 0 -3.0800 -1.1700 0.0000 O 0 0 0 0 0 0 -3.8000 -0.4900 0.0000 C 0 0 0 0 0 0 -3.3800 0.4200 0.0000 C 0 0 0 0 0 0 -2.3900 0.2800 0.0000 C 0 0 0 0 0 0 0.5000 -1.9800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (1295) L420409 > (1295) C11H17N3O2S2 > (1295) 287.407012939453 > (1295) > (1295) 17 > (1295) G > (1295) 3 > (1295) MyriaScreenII > (1295) http://myriascreen.com/ > (1295) c1(c(n(CC)c(s1)=S)N)C(NCC1OCCC1)=O > (1295) (4-amino-3-ethyl-2-thioxo(1,3-thiazolin-5-yl))-N-(oxolan-2-ylmethyl)carboxamid e > (1295) 5 > (1295) 4 > (1295) 4 > (1295) -3.34025573730469 > (1295) 0.811424672603607 > (1295) 2 > (1295) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0100 0.0000 C 0 0 0 0 0 0 -1.7400 1.5100 0.0000 N 0 0 0 0 0 0 -1.7400 0.5000 0.0000 C 0 0 0 0 0 0 -0.8800 0.0000 0.0000 N 0 0 0 0 0 0 -2.6000 0.0100 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.5100 0.0000 C 0 0 0 0 0 0 -2.6000 2.0100 0.0000 C 0 0 0 0 0 0 -0.8600 3.0100 0.0000 O 0 0 0 0 0 0 0.8600 2.0100 0.0000 C 0 0 0 0 0 0 1.7300 1.4900 0.0000 C 0 0 0 0 0 0 1.7200 0.4900 0.0000 C 0 0 0 0 0 0 0.8600 0.0000 0.0000 N 0 0 0 0 0 0 0.8500 -1.0000 0.0000 C 0 0 0 0 0 0 1.7100 -1.5000 0.0000 C 0 0 0 0 0 0 1.7100 -2.5000 0.0000 C 0 0 0 0 0 0 2.5700 -3.0100 0.0000 O 0 0 0 0 0 0 3.4300 -2.5200 0.0000 C 0 0 0 0 0 0 3.4400 -1.5200 0.0000 C 0 0 0 0 0 0 2.6000 -0.0200 0.0000 N 0 0 0 0 0 0 2.6000 1.9800 0.0000 C 0 0 0 0 0 0 3.4600 2.4700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 23 24 3 0 M END > (1296) L420565 > (1296) C17H17N5O2 > (1296) 323.3544921875 > (1296) > (1296) 17 > (1296) H > (1296) 3 > (1296) MyriaScreenII > (1296) http://myriascreen.com/ > (1296) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CCCOCC)=N)C#N > (1296) 1-(3-ethoxypropyl)-2-imino-5-oxo-1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyri midine-3-carbonitrile > (1296) 7 > (1296) 4 > (1296) 5 > (1296) -3.48779702186584 > (1296) 9.94689837098122E-02 > (1296) 2 > (1296) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0100 0.0000 C 0 0 0 0 0 0 -1.7400 1.5000 0.0000 N 0 0 0 0 0 0 -1.7400 0.5000 0.0000 C 0 0 0 0 0 0 -0.8800 0.0000 0.0000 N 0 0 0 0 0 0 -2.6000 0.0100 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 2.0100 0.0000 C 0 0 0 0 0 0 -0.8600 3.0100 0.0000 O 0 0 0 0 0 0 0.8600 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 1.4900 0.0000 C 0 0 0 0 0 0 1.7200 0.4900 0.0000 C 0 0 0 0 0 0 0.8600 0.0000 0.0000 N 0 0 0 0 0 0 0.8500 -1.0000 0.0000 C 0 0 0 0 0 0 1.7100 -1.5100 0.0000 C 0 0 0 0 0 0 1.7100 -2.5100 0.0000 C 0 0 0 0 0 0 2.5700 -3.0100 0.0000 O 0 0 0 0 0 0 3.4300 -2.5200 0.0000 C 0 0 0 0 0 0 3.4400 -1.5200 0.0000 C 0 0 0 0 0 0 2.6000 -0.0100 0.0000 N 0 0 0 0 0 0 2.6000 1.9900 0.0000 C 0 0 0 0 0 0 2.6000 2.9800 0.0000 O 0 0 0 0 0 0 3.4600 1.4900 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 23 24 2 0 23 25 1 0 M END > (1297) L420603 > (1297) C17H19N5O3 > (1297) 341.369750976563 > (1297) > (1297) 17 > (1297) A > (1297) 4 > (1297) MyriaScreenII > (1297) http://myriascreen.com/ > (1297) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CCCOCC)=N)C(=O)N > (1297) 1-(3-ethoxypropyl)-2-imino-5-oxo-1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyri midine-3-carboxamide > (1297) 8 > (1297) 4 > (1297) 6 > (1297) -3.37501311302185 > (1297) 0.10095589607954 > (1297) 3 > (1297) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 -0.8600 2.0100 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 N 0 0 0 0 0 0 -1.7400 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 N 0 0 0 0 0 0 -2.6000 0.0100 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 2.0100 0.0000 C 0 0 0 0 0 0 -0.8500 3.0100 0.0000 O 0 0 0 0 0 0 0.8700 2.0100 0.0000 C 0 0 0 0 0 0 1.7400 1.4900 0.0000 C 0 0 0 0 0 0 1.7400 0.4900 0.0000 C 0 0 0 0 0 0 0.8600 0.0000 0.0000 N 0 0 0 0 0 0 0.8500 -1.0000 0.0000 C 0 0 0 0 0 0 1.7200 -1.5100 0.0000 C 0 0 0 0 0 0 1.7100 -2.5000 0.0000 C 0 0 0 0 0 0 2.5700 -3.0100 0.0000 N 0 0 0 0 0 0 3.4400 -2.5200 0.0000 C 0 0 0 0 0 0 3.4400 -1.5100 0.0000 C 0 0 0 0 0 0 2.5800 -1.0100 0.0000 C 0 0 0 0 0 0 2.6100 -0.0100 0.0000 N 0 0 0 0 0 0 2.6000 1.9800 0.0000 C 0 0 0 0 0 0 3.4600 2.4700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 24 1 0 14 15 1 0 14 23 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 24 25 3 0 M END > (1298) L420670 > (1298) C18H12N6O > (1298) 328.333129882813 > (1298) > (1298) 17 > (1298) B > (1298) 4 > (1298) MyriaScreenII > (1298) http://myriascreen.com/ > (1298) c12c(c(=O)n3c(n2)cccc3)cc(c(n1Cc1cnccc1)=N)C#N > (1298) 2-imino-5-oxo-1-(3-pyridylmethyl)-1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyr imidine-3-carbonitrile > (1298) 7 > (1298) 4 > (1298) 2 > (1298) -3.40384459495544 > (1298) -0.294508218765259 > (1298) 1 > (1298) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -1.6600 0.2500 0.0000 C 0 0 0 0 0 0 -1.6600 1.2500 0.0000 C 0 0 0 0 0 0 -2.5200 1.7500 0.0000 C 0 0 0 0 0 0 -3.3900 1.2500 0.0000 N 0 0 0 0 0 0 -3.3900 0.2500 0.0000 C 0 0 0 0 0 0 -2.5300 -0.2500 0.0000 N 0 0 0 0 0 0 -4.2600 -0.2500 0.0000 C 0 0 0 0 0 0 -5.1200 0.2500 0.0000 C 0 0 0 0 0 0 -5.1200 1.2500 0.0000 C 0 0 0 0 0 0 -4.2600 1.7600 0.0000 C 0 0 0 0 0 0 -4.2600 -1.2500 0.0000 C 0 0 0 0 0 0 -2.5200 2.7600 0.0000 O 0 0 0 0 0 0 -0.7900 1.7500 0.0000 C 0 0 0 0 0 0 0.0800 1.2300 0.0000 C 0 0 0 0 0 0 0.0700 0.2300 0.0000 C 0 0 0 0 0 0 -0.8000 -0.2500 0.0000 N 0 0 0 0 0 0 -0.8100 -1.2600 0.0000 C 0 0 0 0 0 0 0.0500 -1.7600 0.0000 C 0 0 0 0 0 0 0.0500 -2.7600 0.0000 C 0 0 0 0 0 0 0.9400 -0.2600 0.0000 N 0 0 0 0 0 0 0.9400 1.7400 0.0000 C 0 0 0 0 0 0 1.8100 1.2300 0.0000 N 0 0 0 0 0 0 2.6800 1.7300 0.0000 C 0 0 0 0 0 0 3.5400 1.2300 0.0000 C 0 0 0 0 0 0 3.6400 0.2300 0.0000 O 0 0 0 0 0 0 4.6100 0.0200 0.0000 C 0 0 0 0 0 0 5.1200 0.8800 0.0000 C 0 0 0 0 0 0 4.4500 1.6300 0.0000 C 0 0 0 0 0 0 0.9400 2.7300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 17 18 1 0 18 19 1 0 21 22 1 0 21 29 2 0 22 23 1 0 23 24 1 0 24 25 1 0 24 28 2 0 25 26 1 0 26 27 2 0 27 28 1 0 M END > (1299) L420948 > (1299) C21H21N5O3 > (1299) 391.429626464844 > (1299) > (1299) 17 > (1299) C > (1299) 4 > (1299) MyriaScreenII > (1299) http://myriascreen.com/ > (1299) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CCC)=N)C(NCc1occc1)=O > (1299) N-(2-furylmethyl)(2-imino-10-methyl-5-oxo-1-propyl(1,6-dihydropyridino[2,3-d]p yridino[1,2-a]pyrimidin-3-yl))carboxamide > (1299) 8 > (1299) 4 > (1299) 5 > (1299) -4.53595972061157 > (1299) 2.76754212379456 > (1299) 3 > (1299) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -1.6600 0.2500 0.0000 C 0 0 0 0 0 0 -1.6600 1.2500 0.0000 C 0 0 0 0 0 0 -2.5200 1.7600 0.0000 C 0 0 0 0 0 0 -3.4000 1.2500 0.0000 N 0 0 0 0 0 0 -3.4000 0.2500 0.0000 C 0 0 0 0 0 0 -2.5300 -0.2500 0.0000 N 0 0 0 0 0 0 -4.2600 -0.2500 0.0000 C 0 0 0 0 0 0 -5.1200 0.2500 0.0000 C 0 0 0 0 0 0 -5.1200 1.2500 0.0000 C 0 0 0 0 0 0 -4.2600 1.7600 0.0000 C 0 0 0 0 0 0 -4.2600 -1.2500 0.0000 C 0 0 0 0 0 0 -2.5200 2.7600 0.0000 O 0 0 0 0 0 0 -0.7900 1.7500 0.0000 C 0 0 0 0 0 0 0.0800 1.2400 0.0000 C 0 0 0 0 0 0 0.0700 0.2400 0.0000 C 0 0 0 0 0 0 -0.8000 -0.2500 0.0000 N 0 0 0 0 0 0 -0.8000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0600 -1.7600 0.0000 C 0 0 0 0 0 0 0.0500 -2.7600 0.0000 C 0 0 0 0 0 0 0.9400 -0.2700 0.0000 N 0 0 0 0 0 0 0.9500 1.7300 0.0000 C 0 0 0 0 0 0 1.8100 1.2400 0.0000 N 0 0 0 0 0 0 2.6800 1.7300 0.0000 C 0 0 0 0 0 0 3.5400 1.2300 0.0000 C 0 0 0 0 0 0 3.6400 0.2400 0.0000 O 0 0 0 0 0 0 4.6200 0.0300 0.0000 C 0 0 0 0 0 0 5.1200 0.8900 0.0000 C 0 0 0 0 0 0 4.4500 1.6400 0.0000 C 0 0 0 0 0 0 0.9500 2.7300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 17 18 1 0 18 19 1 0 21 22 1 0 21 29 2 0 22 23 1 0 23 24 1 0 24 25 1 0 24 28 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (1300) L421103 > (1300) C21H25N5O3 > (1300) 395.461395263672 > (1300) > (1300) 17 > (1300) D > (1300) 4 > (1300) MyriaScreenII > (1300) http://myriascreen.com/ > (1300) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CCC)=N)C(NCC1OCCC1)=O > (1300) (2-imino-10-methyl-5-oxo-1-propyl(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyr imidin-3-yl))-N-(oxolan-2-ylmethyl)carboxamide > (1300) 8 > (1300) 4 > (1300) 5 > (1300) -4.37325382232666 > (1300) 2.08391523361206 > (1300) 3 > (1300) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 1.1000 -0.2300 0.0000 C 0 0 0 0 0 0 1.4000 0.7100 0.0000 C 0 0 0 0 0 0 2.4000 0.7100 0.0000 N 0 0 0 0 0 0 2.7200 -0.2400 0.0000 C 0 0 0 0 0 0 1.9000 -0.8300 0.0000 S 0 0 0 0 0 0 3.6600 -0.5400 0.0000 S 0 0 0 0 0 0 2.9900 1.5200 0.0000 C 0 0 0 0 0 0 3.9900 1.4300 0.0000 C 0 0 0 0 0 0 0.8100 1.5200 0.0000 N 0 0 0 0 0 0 0.1500 -0.5400 0.0000 C 0 0 0 0 0 0 -0.0700 -1.5200 0.0000 O 0 0 0 0 0 0 -0.6000 0.1300 0.0000 N 0 0 0 0 0 0 -1.5500 -0.1800 0.0000 C 0 0 0 0 0 0 -2.2900 0.4900 0.0000 C 0 0 0 0 0 0 -3.2500 0.1800 0.0000 O 0 0 0 0 0 0 -3.9900 0.8600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (1301) L421243 > (1301) C9H15N3O2S2 > (1301) 261.369110107422 > (1301) > (1301) 17 > (1301) E > (1301) 4 > (1301) MyriaScreenII > (1301) http://myriascreen.com/ > (1301) c1(c(n(CC)c(s1)=S)N)C(=O)NCCOC > (1301) (4-amino-3-ethyl-2-thioxo(1,3-thiazolin-5-yl))-N-(2-methoxyethyl)carboxamide > (1301) 5 > (1301) 4 > (1301) 5 > (1301) -2.94874286651611 > (1301) -6.65712356567383E-02 > (1301) 2 > (1301) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.2400 -0.3600 0.0000 C 0 0 0 0 0 0 0.5600 0.5900 0.0000 C 0 0 0 0 0 0 1.5600 0.5900 0.0000 N 0 0 0 0 0 0 1.8600 -0.3700 0.0000 C 0 0 0 0 0 0 1.0600 -0.9500 0.0000 S 0 0 0 0 0 0 2.8200 -0.6700 0.0000 S 0 0 0 0 0 0 2.1500 1.3900 0.0000 C 0 0 0 0 0 0 3.1400 1.3000 0.0000 C 0 0 0 0 0 0 -0.0300 1.3900 0.0000 N 0 0 0 0 0 0 -0.7000 -0.6700 0.0000 C 0 0 0 0 0 0 -1.4400 0.0000 0.0000 N 0 0 0 0 0 0 -1.2300 0.9800 0.0000 C 0 0 0 0 0 0 -1.9700 1.6500 0.0000 C 0 0 0 0 0 0 -2.9200 1.3500 0.0000 C 0 0 0 0 0 0 -3.1400 0.3700 0.0000 C 0 0 0 0 0 0 -2.3900 -0.3100 0.0000 C 0 0 0 0 0 0 -0.9100 -1.6500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 1 0 10 11 1 0 10 17 2 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (1302) L421278 > (1302) C11H17N3OS2 > (1302) 271.407592773438 > (1302) > (1302) 17 > (1302) F > (1302) 4 > (1302) MyriaScreenII > (1302) http://myriascreen.com/ > (1302) c1(c(n(CC)c(s1)=S)N)C(N1CCCCC1)=O > (1302) 4-amino-3-ethyl-2-thioxo(1,3-thiazolin-5-yl) piperidyl ketone > (1302) 4 > (1302) 4 > (1302) 2 > (1302) -3.7567880153656 > (1302) 2.06826257705688 > (1302) 1 > (1302) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.9800 -0.4200 0.0000 C 0 0 0 0 0 0 1.3000 0.5400 0.0000 C 0 0 0 0 0 0 2.3000 0.5400 0.0000 N 0 0 0 0 0 0 2.6100 -0.4200 0.0000 C 0 0 0 0 0 0 1.7900 -1.0100 0.0000 S 0 0 0 0 0 0 3.5500 -0.7300 0.0000 S 0 0 0 0 0 0 2.8800 1.3400 0.0000 C 0 0 0 0 0 0 3.8800 1.2400 0.0000 C 0 0 0 0 0 0 0.7100 1.3400 0.0000 N 0 0 0 0 0 0 0.0300 -0.7200 0.0000 C 0 0 0 0 0 0 -0.7100 -0.0600 0.0000 N 0 0 0 0 0 0 -1.6700 -0.3600 0.0000 C 0 0 0 0 0 0 -2.4100 0.3100 0.0000 C 0 0 0 0 0 0 -3.3800 0.1000 0.0000 O 0 0 0 0 0 0 -3.8800 0.9600 0.0000 C 0 0 0 0 0 0 -3.2100 1.7100 0.0000 C 0 0 0 0 0 0 -2.2900 1.3000 0.0000 C 0 0 0 0 0 0 -0.1800 -1.7100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (1303) L421286 > (1303) C11H13N3O2S2 > (1303) 283.375244140625 > (1303) > (1303) 17 > (1303) G > (1303) 4 > (1303) MyriaScreenII > (1303) http://myriascreen.com/ > (1303) c1(c(n(CC)c(s1)=S)N)C(NCc1occc1)=O > (1303) (4-amino-3-ethyl-2-thioxo(1,3-thiazolin-5-yl))-N-(2-furylmethyl)carboxamide > (1303) 5 > (1303) 4 > (1303) 4 > (1303) -3.50298953056335 > (1303) 1.49508035182953 > (1303) 2 > (1303) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.2500 -0.3600 0.0000 C 0 0 0 0 0 0 0.5600 0.5900 0.0000 C 0 0 0 0 0 0 1.5500 0.5900 0.0000 N 0 0 0 0 0 0 1.8700 -0.3600 0.0000 C 0 0 0 0 0 0 1.0500 -0.9500 0.0000 S 0 0 0 0 0 0 2.8100 -0.6800 0.0000 S 0 0 0 0 0 0 2.1400 1.3900 0.0000 C 0 0 0 0 0 0 3.1400 1.2900 0.0000 C 0 0 0 0 0 0 -0.0400 1.3900 0.0000 N 0 0 0 0 0 0 -0.7000 -0.6700 0.0000 C 0 0 0 0 0 0 -1.4400 0.0000 0.0000 N 0 0 0 0 0 0 -1.2300 0.9800 0.0000 C 0 0 0 0 0 0 -1.9700 1.6500 0.0000 C 0 0 0 0 0 0 -2.9300 1.3500 0.0000 O 0 0 0 0 0 0 -3.1400 0.3700 0.0000 C 0 0 0 0 0 0 -2.4000 -0.3000 0.0000 C 0 0 0 0 0 0 -0.9100 -1.6500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 1 0 10 11 1 0 10 17 2 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (1304) L421308 > (1304) C10H15N3O2S2 > (1304) 273.380126953125 > (1304) > (1304) 17 > (1304) H > (1304) 4 > (1304) MyriaScreenII > (1304) http://myriascreen.com/ > (1304) c1(c(n(CC)c(s1)=S)N)C(N1CCOCC1)=O > (1304) 4-amino-3-ethyl-2-thioxo(1,3-thiazolin-5-yl) morpholin-4-yl ketone > (1304) 5 > (1304) 4 > (1304) 2 > (1304) -3.2174699306488 > (1304) 0.361234158277512 > (1304) 2 > (1304) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2600 0.0000 C 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 -0.8600 1.2500 0.0000 C 0 0 0 0 0 0 -1.7200 0.7500 0.0000 N 0 0 0 0 0 0 -1.7200 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8600 -0.7500 0.0000 N 0 0 0 0 0 0 -2.5900 -0.7600 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2600 0.0000 C 0 0 0 0 0 0 -3.4600 0.7500 0.0000 C 0 0 0 0 0 0 -2.5900 1.2500 0.0000 C 0 0 0 0 0 0 -2.5900 -1.7600 0.0000 C 0 0 0 0 0 0 -0.8600 2.2600 0.0000 O 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 1.7400 0.7400 0.0000 C 0 0 0 0 0 0 1.7300 -0.2600 0.0000 C 0 0 0 0 0 0 0.8600 -0.7600 0.0000 N 0 0 0 0 0 0 0.8600 -1.7600 0.0000 C 0 0 0 0 0 0 -0.0100 -2.2500 0.0000 C 0 0 0 0 0 0 1.7200 -2.2500 0.0000 C 0 0 0 0 0 0 2.5900 -0.7600 0.0000 N 0 0 0 0 0 0 2.6000 1.2300 0.0000 C 0 0 0 0 0 0 2.6100 2.2300 0.0000 O 0 0 0 0 0 0 3.4600 0.7300 0.0000 N 0 0 0 0 0 0 3.4600 -0.2600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 17 18 1 0 17 19 1 0 21 22 2 0 21 23 1 0 23 24 1 0 M END > (1305) L421618 > (1305) C17H19N5O2 > (1305) 325.370361328125 > (1305) > (1305) 17 > (1305) A > (1305) 5 > (1305) MyriaScreenII > (1305) http://myriascreen.com/ > (1305) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2C(C)C)=N)C(=O)NC > (1305) [2-imino-10-methyl-1-(methylethyl)-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1, 2-a]pyrimidin-3-yl)]-N-methylcarboxamide > (1305) 7 > (1305) 4 > (1305) 2 > (1305) -3.88138628005981 > (1305) 1.56427991390228 > (1305) 2 > (1305) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -1.2200 -0.3400 0.0000 C 0 0 0 0 0 0 -1.2100 0.6600 0.0000 C 0 0 0 0 0 0 -2.0900 1.1700 0.0000 C 0 0 0 0 0 0 -2.9500 0.6600 0.0000 N 0 0 0 0 0 0 -2.9500 -0.3400 0.0000 C 0 0 0 0 0 0 -2.0900 -0.8300 0.0000 N 0 0 0 0 0 0 -3.8100 -0.8400 0.0000 C 0 0 0 0 0 0 -4.6800 -0.3400 0.0000 C 0 0 0 0 0 0 -4.6800 0.6600 0.0000 C 0 0 0 0 0 0 -3.8100 1.1700 0.0000 C 0 0 0 0 0 0 -3.8100 -1.8400 0.0000 C 0 0 0 0 0 0 -2.0900 2.1700 0.0000 O 0 0 0 0 0 0 -0.3500 1.1700 0.0000 C 0 0 0 0 0 0 0.5100 0.6600 0.0000 C 0 0 0 0 0 0 0.5100 -0.3400 0.0000 C 0 0 0 0 0 0 -0.3600 -0.8400 0.0000 N 0 0 0 0 0 0 -0.3600 -1.8400 0.0000 C 0 0 0 0 0 0 0.5000 -2.3400 0.0000 C 0 0 0 0 0 0 -1.2300 -2.3300 0.0000 C 0 0 0 0 0 0 1.3800 -0.8500 0.0000 N 0 0 0 0 0 0 1.3900 1.1600 0.0000 C 0 0 0 0 0 0 2.2500 0.6500 0.0000 N 0 0 0 0 0 0 3.1100 1.1400 0.0000 C 0 0 0 0 0 0 4.0200 0.7300 0.0000 C 0 0 0 0 0 0 4.6800 1.4700 0.0000 C 0 0 0 0 0 0 4.2000 2.3400 0.0000 C 0 0 0 0 0 0 3.2200 2.1400 0.0000 C 0 0 0 0 0 0 1.3900 2.1500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 17 18 1 0 17 19 1 0 21 22 1 0 21 28 2 0 22 23 1 0 23 24 1 0 23 27 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (1306) L421626 > (1306) C21H25N5O2 > (1306) 379.462005615234 > (1306) > (1306) 17 > (1306) B > (1306) 5 > (1306) MyriaScreenII > (1306) http://myriascreen.com/ > (1306) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2C(C)C)=N)C(NC1CCCC1)=O > (1306) N-cyclopentyl[2-imino-10-methyl-1-(methylethyl)-5-oxo(1,6-dihydropyridino[2,3- d]pyridino[1,2-a]pyrimidin-3-yl)]carboxamide > (1306) 7 > (1306) 4 > (1306) 3 > (1306) -4.6816029548645 > (1306) 3.34207010269165 > (1306) 2 > (1306) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -1.3100 -0.4900 0.0000 C 0 0 0 0 0 0 -1.3000 0.5200 0.0000 C 0 0 0 0 0 0 -2.1700 1.0200 0.0000 C 0 0 0 0 0 0 -3.0300 0.5200 0.0000 N 0 0 0 0 0 0 -3.0300 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1700 -0.9800 0.0000 N 0 0 0 0 0 0 -3.8900 -0.9800 0.0000 C 0 0 0 0 0 0 -4.7700 -0.4900 0.0000 C 0 0 0 0 0 0 -4.7700 0.5200 0.0000 C 0 0 0 0 0 0 -3.8900 1.0200 0.0000 C 0 0 0 0 0 0 -3.8900 -1.9800 0.0000 C 0 0 0 0 0 0 -2.1700 2.0300 0.0000 O 0 0 0 0 0 0 -0.4300 1.0200 0.0000 C 0 0 0 0 0 0 0.4300 0.5100 0.0000 C 0 0 0 0 0 0 0.4300 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4500 -0.9800 0.0000 N 0 0 0 0 0 0 -0.4500 -1.9800 0.0000 C 0 0 0 0 0 0 0.4200 -2.4800 0.0000 C 0 0 0 0 0 0 -1.3100 -2.4800 0.0000 C 0 0 0 0 0 0 1.2900 -0.9900 0.0000 N 0 0 0 0 0 0 1.3000 1.0100 0.0000 C 0 0 0 0 0 0 2.1600 0.5000 0.0000 N 0 0 0 0 0 0 3.0300 0.9900 0.0000 C 0 0 0 0 0 0 3.8900 0.4900 0.0000 C 0 0 0 0 0 0 4.7500 0.9800 0.0000 C 0 0 0 0 0 0 4.7700 1.9800 0.0000 C 0 0 0 0 0 0 3.9100 2.4800 0.0000 C 0 0 0 0 0 0 3.0300 1.9900 0.0000 C 0 0 0 0 0 0 1.3100 2.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 17 18 1 0 17 19 1 0 21 22 1 0 21 29 2 0 22 23 1 0 23 24 1 0 23 28 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (1307) L421642 > (1307) C22H27N5O2 > (1307) 393.488891601563 > (1307) > (1307) 17 > (1307) C > (1307) 5 > (1307) MyriaScreenII > (1307) http://myriascreen.com/ > (1307) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2C(C)C)=N)C(NC1CCCCC1)=O > (1307) N-cyclohexyl[2-imino-10-methyl-1-(methylethyl)-5-oxo(1,6-dihydropyridino[2,3-d ]pyridino[1,2-a]pyrimidin-3-yl)]carboxamide > (1307) 7 > (1307) 4 > (1307) 3 > (1307) -4.91315412521362 > (1307) 3.83969640731812 > (1307) 2 > (1307) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 0.5100 1.2700 0.0000 C 0 0 0 0 0 0 1.5100 1.2900 0.0000 C 0 0 0 0 0 0 1.8200 0.3300 0.0000 C 0 0 0 0 0 0 1.0100 -0.2600 0.0000 N 0 0 0 0 0 0 0.2000 0.3200 0.0000 C 0 0 0 0 0 0 -0.7500 0.0100 0.0000 C 0 0 0 0 0 0 -1.4900 0.6900 0.0000 C 0 0 0 0 0 0 -2.4400 0.3700 0.0000 C 0 0 0 0 0 0 -2.6500 -0.6100 0.0000 C 0 0 0 0 0 0 -1.9000 -1.2700 0.0000 C 0 0 0 0 0 0 -0.9500 -0.9600 0.0000 C 0 0 0 0 0 0 -3.6000 -0.9200 0.0000 Cl 0 0 0 0 0 0 1.0200 -1.2600 0.0000 C 0 0 0 0 0 0 1.8900 -1.7600 0.0000 C 0 0 0 0 0 0 2.7400 -1.2600 0.0000 C 0 0 0 0 0 0 3.6000 -1.7500 0.0000 N 0 0 0 0 0 0 3.6000 -2.7500 0.0000 C 0 0 0 0 0 0 2.7400 -3.2500 0.0000 C 0 0 0 0 0 0 1.8800 -2.7500 0.0000 C 0 0 0 0 0 0 2.7700 0.0200 0.0000 O 0 0 0 0 0 0 2.0900 2.1000 0.0000 O 0 0 0 0 0 0 -0.0900 2.0900 0.0000 C 0 0 0 0 0 0 -1.0600 2.3100 0.0000 C 0 0 0 0 0 0 -1.8100 1.6700 0.0000 O 0 0 0 0 0 0 -2.6700 2.1900 0.0000 C 0 0 0 0 0 0 -2.4300 3.1700 0.0000 C 0 0 0 0 0 0 -1.4300 3.2500 0.0000 C 0 0 0 0 0 0 0.3200 3.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 20 2 0 4 5 1 0 4 13 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 22 23 1 0 22 28 2 0 23 24 1 0 23 27 2 0 24 25 1 0 25 26 2 0 26 27 1 0 M END > (1308) L421944 > (1308) C21H15ClN2O4 > (1308) 394.813873291016 > (1308) > (1308) 17 > (1308) D > (1308) 5 > (1308) MyriaScreenII > (1308) http://myriascreen.com/ > (1308) C1(=C(C(=O)N(C1c1ccc(cc1)Cl)Cc1cnccc1)O)C(c1occc1)=O > (1308) 5-(4-chlorophenyl)-4-(2-furylcarbonyl)-3-hydroxy-1-(3-pyridylmethyl)-3-pyrroli n-2-one > (1308) 6 > (1308) 4 > (1308) 5 > (1308) -4.49920797348022 > (1308) 2.67374420166016 > (1308) 4 > (1308) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.1200 1.1300 0.0000 C 0 0 0 0 0 0 1.1200 1.1500 0.0000 C 0 0 0 0 0 0 1.4300 0.1800 0.0000 C 0 0 0 0 0 0 0.6200 -0.4100 0.0000 N 0 0 0 0 0 0 -0.2000 0.1800 0.0000 C 0 0 0 0 0 0 -1.1400 -0.1300 0.0000 C 0 0 0 0 0 0 -1.4400 -1.0900 0.0000 S 0 0 0 0 0 0 -2.4300 -1.0900 0.0000 C 0 0 0 0 0 0 -2.7500 -0.1400 0.0000 C 0 0 0 0 0 0 -1.9400 0.4500 0.0000 C 0 0 0 0 0 0 0.6300 -1.4100 0.0000 C 0 0 0 0 0 0 1.5000 -1.9000 0.0000 C 0 0 0 0 0 0 1.6000 -2.8900 0.0000 O 0 0 0 0 0 0 2.5700 -3.1000 0.0000 C 0 0 0 0 0 0 3.0700 -2.2300 0.0000 C 0 0 0 0 0 0 2.4000 -1.4900 0.0000 C 0 0 0 0 0 0 2.3900 -0.1200 0.0000 O 0 0 0 0 0 0 1.7000 1.9600 0.0000 O 0 0 0 0 0 0 -0.4800 1.9500 0.0000 C 0 0 0 0 0 0 -1.4600 2.1700 0.0000 C 0 0 0 0 0 0 -2.2100 1.5300 0.0000 O 0 0 0 0 0 0 -3.0700 2.0500 0.0000 C 0 0 0 0 0 0 -2.8300 3.0200 0.0000 C 0 0 0 0 0 0 -1.8300 3.1000 0.0000 C 0 0 0 0 0 0 -0.0800 2.8600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 17 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 15 16 1 0 19 20 1 0 19 25 2 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (1309) L422061 > (1309) C18H17NO5S > (1309) 359.402709960938 > (1309) > (1309) 17 > (1309) E > (1309) 5 > (1309) MyriaScreenII > (1309) http://myriascreen.com/ > (1309) C1(=C(C(=O)N(C1c1sccc1)CC1OCCC1)O)C(c1occc1)=O > (1309) 4-(2-furylcarbonyl)-3-hydroxy-1-(oxolan-2-ylmethyl)-5-(2-thienyl)-3-pyrrolin-2 -one > (1309) 6 > (1309) 4 > (1309) 6 > (1309) -4.17104816436768 > (1309) 2.20170021057129 > (1309) 5 > (1309) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.1100 1.1300 0.0000 C 0 0 0 0 0 0 1.1100 1.1400 0.0000 C 0 0 0 0 0 0 1.4200 0.1900 0.0000 C 0 0 0 0 0 0 0.6200 -0.4000 0.0000 N 0 0 0 0 0 0 -0.2000 0.1800 0.0000 C 0 0 0 0 0 0 -0.9800 -0.4400 0.0000 C 0 0 0 0 0 0 -1.9300 -0.1700 0.0000 C 0 0 0 0 0 0 -2.4800 -1.0000 0.0000 C 0 0 0 0 0 0 -1.8600 -1.7800 0.0000 C 0 0 0 0 0 0 -0.9400 -1.4300 0.0000 S 0 0 0 0 0 0 -2.2800 0.7700 0.0000 C 0 0 0 0 0 0 0.6200 -1.4100 0.0000 C 0 0 0 0 0 0 1.4900 -1.9000 0.0000 C 0 0 0 0 0 0 1.5900 -2.9000 0.0000 O 0 0 0 0 0 0 2.5700 -3.1000 0.0000 C 0 0 0 0 0 0 3.0700 -2.2300 0.0000 C 0 0 0 0 0 0 2.4000 -1.4900 0.0000 C 0 0 0 0 0 0 2.3800 -0.1300 0.0000 O 0 0 0 0 0 0 1.6900 1.9500 0.0000 O 0 0 0 0 0 0 -0.4800 1.9400 0.0000 C 0 0 0 0 0 0 -1.4700 2.1700 0.0000 C 0 0 0 0 0 0 -2.2200 1.5300 0.0000 O 0 0 0 0 0 0 -3.0700 2.0500 0.0000 C 0 0 0 0 0 0 -2.8400 3.0300 0.0000 C 0 0 0 0 0 0 -1.8300 3.1000 0.0000 C 0 0 0 0 0 0 -0.0800 2.8600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 18 2 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 7 11 1 0 8 9 2 0 9 10 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 20 21 1 0 20 26 2 0 21 22 1 0 21 25 2 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (1310) L422096 > (1310) C19H15NO5S > (1310) 369.397827148438 > (1310) > (1310) 17 > (1310) F > (1310) 5 > (1310) MyriaScreenII > (1310) http://myriascreen.com/ > (1310) C1(=C(C(=O)N(C1c1c(ccs1)C)Cc1occc1)O)C(c1occc1)=O > (1310) 4-(2-furylcarbonyl)-1-(2-furylmethyl)-3-hydroxy-5-(3-methyl(2-thienyl))-3-pyrr olin-2-one > (1310) 6 > (1310) 4 > (1310) 6 > (1310) -4.56352519989014 > (1310) 3.38117504119873 > (1310) 5 > (1310) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 -1.7500 0.9700 0.0000 N 0 0 0 0 0 0 -2.3400 0.1600 0.0000 C 0 0 0 0 0 0 -3.3000 0.4700 0.0000 C 0 0 0 0 0 0 -3.3000 1.4700 0.0000 C 0 0 0 0 0 0 -2.3400 1.7900 0.0000 C 0 0 0 0 0 0 -2.0300 2.7400 0.0000 O 0 0 0 0 0 0 -4.1700 1.9800 0.0000 C 0 0 0 0 0 0 -5.0300 1.4700 0.0000 C 0 0 0 0 0 0 -5.0300 0.4700 0.0000 C 0 0 0 0 0 0 -4.1700 -0.0300 0.0000 C 0 0 0 0 0 0 -2.0300 -0.7900 0.0000 O 0 0 0 0 0 0 -0.7500 0.9700 0.0000 C 0 0 0 0 0 0 -0.2500 1.8400 0.0000 C 0 0 0 0 0 0 0.7500 1.8400 0.0000 N 0 0 0 0 0 0 1.7500 1.8100 0.0000 C 0 0 0 0 0 0 2.3100 0.9900 0.0000 C 0 0 0 0 0 0 3.2600 1.2600 0.0000 C 0 0 0 0 0 0 3.3100 2.2600 0.0000 C 0 0 0 0 0 0 2.3600 2.6000 0.0000 S 0 0 0 0 0 0 4.1800 2.7300 0.0000 C 0 0 0 0 0 0 5.0300 2.2000 0.0000 C 0 0 0 0 0 0 4.9900 1.2000 0.0000 C 0 0 0 0 0 0 4.1100 0.7300 0.0000 C 0 0 0 0 0 0 1.9800 0.0400 0.0000 C 0 0 0 0 0 0 2.6100 -0.7200 0.0000 N 0 0 0 0 0 0 2.2800 -1.6600 0.0000 C 0 0 0 0 0 0 1.2900 -1.8400 0.0000 C 0 0 0 0 0 0 0.8500 -2.7400 0.0000 O 0 0 0 0 0 0 -0.1300 -2.6000 0.0000 C 0 0 0 0 0 0 -0.3100 -1.6300 0.0000 C 0 0 0 0 0 0 0.5700 -1.1500 0.0000 C 0 0 0 0 0 0 0.9900 -0.1300 0.0000 O 0 0 0 0 0 0 -0.7500 2.7100 0.0000 O 0 0 0 0 0 0 -0.2500 0.1100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 12 34 1 0 13 14 1 0 13 33 2 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 16 24 1 0 17 18 2 0 17 23 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 24 25 1 0 24 32 2 0 25 26 1 0 26 27 1 0 27 28 1 0 27 31 2 0 28 29 1 0 29 30 2 0 30 31 1 0 M END > (1311) L422398 > (1311) C25H23N3O5S > (1311) 477.540832519531 > (1311) > (1311) 17 > (1311) G > (1311) 5 > (1311) MyriaScreenII > (1311) http://myriascreen.com/ > (1311) N1(C(c2ccccc2C1=O)=O)C(C(Nc1c(c2CCCCc2s1)C(NCc1occc1)=O)=O)C > (1311) 2-(1,3-dioxobenzo[c]azolidin-2-yl)-N-{3-[N-(2-furylmethyl)carbamoyl](4,5,6,7-t etrahydrobenzo[b]thiophen-2-yl)}propanamide > (1311) 8 > (1311) 4 > (1311) 4 > (1311) -4.91325759887695 > (1311) 2.86561322212219 > (1311) 5 > (1311) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -0.0100 0.3400 0.0000 C 0 0 0 0 0 0 0.0000 1.3600 0.0000 C 0 0 0 0 0 0 -0.8700 1.8500 0.0000 C 0 0 0 0 0 0 -1.7400 1.3600 0.0000 N 0 0 0 0 0 0 -1.7400 0.3600 0.0000 C 0 0 0 0 0 0 -0.8800 -0.1500 0.0000 N 0 0 0 0 0 0 -2.6000 -0.1400 0.0000 C 0 0 0 0 0 0 -3.4600 0.3600 0.0000 C 0 0 0 0 0 0 -3.4600 1.3600 0.0000 C 0 0 0 0 0 0 -2.6000 1.8600 0.0000 C 0 0 0 0 0 0 -0.8600 2.8600 0.0000 O 0 0 0 0 0 0 0.8600 1.8500 0.0000 C 0 0 0 0 0 0 1.7400 1.3400 0.0000 C 0 0 0 0 0 0 1.7300 0.3400 0.0000 C 0 0 0 0 0 0 0.8600 -0.1500 0.0000 N 0 0 0 0 0 0 0.8500 -1.1600 0.0000 C 0 0 0 0 0 0 -0.0100 -1.6500 0.0000 C 0 0 0 0 0 0 -0.1400 -2.6500 0.0000 O 0 0 0 0 0 0 -1.1200 -2.8600 0.0000 C 0 0 0 0 0 0 -1.6100 -1.9800 0.0000 C 0 0 0 0 0 0 -0.9300 -1.2400 0.0000 C 0 0 0 0 0 0 2.5900 -0.1600 0.0000 N 0 0 0 0 0 0 2.6000 1.8400 0.0000 C 0 0 0 0 0 0 3.4600 2.3400 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 21 1 0 18 19 1 0 19 20 1 0 20 21 1 0 23 24 3 0 M END > (1312) L422479 > (1312) C17H15N5O2 > (1312) 321.338592529297 > (1312) > (1312) 17 > (1312) H > (1312) 5 > (1312) MyriaScreenII > (1312) http://myriascreen.com/ > (1312) c12c(c(=O)n3c(n2)cccc3)cc(c(n1CC1OCCC1)=N)C#N > (1312) 2-imino-5-oxo-1-(oxolan-2-ylmethyl)-1,6-dihydropyridino[1,2-a]pyridino[2,3-d]p yrimidine-3-carbonitrile > (1312) 7 > (1312) 4 > (1312) 2 > (1312) -3.44573020935059 > (1312) 7.56343603134155E-02 > (1312) 2 > (1312) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.0900 -0.0200 0.0000 C 0 0 0 0 0 0 -0.9100 0.0300 0.0000 C 0 0 0 0 0 0 -1.4700 0.8600 0.0000 N 0 0 0 0 0 0 -2.4300 0.5900 0.0000 C 0 0 0 0 0 0 -2.4700 -0.4100 0.0000 C 0 0 0 0 0 0 -1.5300 -0.7600 0.0000 N 0 0 0 0 0 0 -1.2700 -1.7200 0.0000 C 0 0 0 0 0 0 -3.3600 -0.8700 0.0000 C 0 0 0 0 0 0 -4.2100 -0.3200 0.0000 C 0 0 0 0 0 0 -4.1600 0.6800 0.0000 C 0 0 0 0 0 0 -3.2700 1.1300 0.0000 C 0 0 0 0 0 0 0.7100 0.7600 0.0000 C 0 0 0 0 0 0 1.6400 0.4100 0.0000 N 0 0 0 0 0 0 1.6000 -0.5900 0.0000 C 0 0 0 0 0 0 0.6400 -0.8500 0.0000 S 0 0 0 0 0 0 2.3800 -1.2100 0.0000 S 0 0 0 0 0 0 2.4800 0.9700 0.0000 C 0 0 0 0 0 0 3.3700 0.5100 0.0000 C 0 0 0 0 0 0 4.2100 1.0600 0.0000 C 0 0 0 0 0 0 0.4400 1.7200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 15 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 12 20 1 0 13 14 1 0 13 17 1 0 14 15 1 0 14 16 2 0 17 18 1 0 18 19 2 0 M END > (1313) L422665 > (1313) C14H14N4S2 > (1313) 302.424133300781 > (1313) > (1313) 17 > (1313) A > (1313) 6 > (1313) MyriaScreenII > (1313) http://myriascreen.com/ > (1313) c1(c2nc3ccccc3n2C)c(n(CC=C)c(s1)=S)N > (1313) 4-amino-5-(1-methylbenzimidazol-2-yl)-3-prop-2-enyl-1,3-thiazoline-2-thione > (1313) 4 > (1313) 4 > (1313) 3 > (1313) -4.48403167724609 > (1313) 3.73018503189087 > (1313) 0 > (1313) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.2400 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -1.7400 1.7600 0.0000 C 0 0 0 0 0 0 -2.6000 1.2600 0.0000 N 0 0 0 0 0 0 -2.6100 0.2600 0.0000 C 0 0 0 0 0 0 -1.7500 -0.2400 0.0000 N 0 0 0 0 0 0 -3.4700 -0.2400 0.0000 C 0 0 0 0 0 0 -4.3300 0.2600 0.0000 C 0 0 0 0 0 0 -4.3300 1.2600 0.0000 C 0 0 0 0 0 0 -3.4700 1.7600 0.0000 C 0 0 0 0 0 0 -1.7300 2.7600 0.0000 O 0 0 0 0 0 0 -0.0100 1.7500 0.0000 C 0 0 0 0 0 0 0.8600 1.2400 0.0000 C 0 0 0 0 0 0 0.8600 0.2400 0.0000 C 0 0 0 0 0 0 -0.0200 -0.2600 0.0000 N 0 0 0 0 0 0 -0.0300 -1.2600 0.0000 C 0 0 0 0 0 0 0.8400 -1.7600 0.0000 C 0 0 0 0 0 0 0.8300 -2.7600 0.0000 C 0 0 0 0 0 0 -0.9000 -1.7500 0.0000 C 0 0 0 0 0 0 1.7200 -0.2600 0.0000 N 0 0 0 0 0 0 1.7300 1.7400 0.0000 C 0 0 0 0 0 0 1.7300 2.7400 0.0000 O 0 0 0 0 0 0 2.6000 1.2300 0.0000 N 0 0 0 0 0 0 3.4600 1.7300 0.0000 C 0 0 0 0 0 0 4.3300 1.2300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 21 1 0 14 15 1 0 14 20 2 0 15 16 1 0 16 17 1 0 16 19 1 0 17 18 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 M END > (1314) L423467 > (1314) C18H21N5O2 > (1314) 339.397247314453 > (1314) > (1314) 17 > (1314) B > (1314) 6 > (1314) MyriaScreenII > (1314) http://myriascreen.com/ > (1314) c12c(c(=O)n3c(n2)cccc3)cc(c(n1C(CC)C)=N)C(=O)NCC > (1314) N-ethyl[2-imino-1-(methylpropyl)-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2,3- d]pyrimidin-3-yl)]carboxamide > (1314) 7 > (1314) 4 > (1314) 4 > (1314) -4.09878349304199 > (1314) 2.04758405685425 > (1314) 2 > (1314) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -1.2000 -0.2900 0.0000 C 0 0 0 0 0 0 -1.2000 0.7100 0.0000 C 0 0 0 0 0 0 -2.0700 1.2200 0.0000 C 0 0 0 0 0 0 -2.9300 0.7200 0.0000 N 0 0 0 0 0 0 -2.9300 -0.2800 0.0000 C 0 0 0 0 0 0 -2.0700 -0.7800 0.0000 N 0 0 0 0 0 0 -3.7900 -0.7700 0.0000 C 0 0 0 0 0 0 -4.6500 -0.2800 0.0000 C 0 0 0 0 0 0 -4.6500 0.7200 0.0000 C 0 0 0 0 0 0 -3.7900 1.2300 0.0000 C 0 0 0 0 0 0 -2.0600 2.2200 0.0000 O 0 0 0 0 0 0 -0.3400 1.2100 0.0000 C 0 0 0 0 0 0 0.5400 0.7000 0.0000 C 0 0 0 0 0 0 1.4000 1.2000 0.0000 S 0 0 0 0 0 0 2.2100 1.7700 0.0000 C 0 0 0 0 0 0 3.1100 1.3500 0.0000 C 0 0 0 0 0 0 3.9200 1.9300 0.0000 C 0 0 0 0 0 0 3.8300 2.9200 0.0000 C 0 0 0 0 0 0 2.9200 3.3300 0.0000 C 0 0 0 0 0 0 2.1200 2.7600 0.0000 C 0 0 0 0 0 0 4.6500 3.5000 0.0000 Cl 0 0 0 0 0 0 0.9000 2.0800 0.0000 O 0 0 0 0 0 0 2.0400 0.3200 0.0000 O 0 0 0 0 0 0 0.5400 -0.3000 0.0000 C 0 0 0 0 0 0 -0.3400 -0.7900 0.0000 N 0 0 0 0 0 0 -0.3500 -1.7900 0.0000 C 0 0 0 0 0 0 0.5100 -2.3000 0.0000 C 0 0 0 0 0 0 0.6200 -3.2900 0.0000 O 0 0 0 0 0 0 1.5900 -3.5000 0.0000 C 0 0 0 0 0 0 2.1000 -2.6400 0.0000 C 0 0 0 0 0 0 1.4300 -1.8900 0.0000 C 0 0 0 0 0 0 1.3900 -0.8000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 24 1 0 14 15 1 0 14 22 2 0 14 23 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 24 25 1 0 24 32 2 0 25 26 1 0 26 27 1 0 27 28 1 0 27 31 2 0 28 29 1 0 29 30 2 0 30 31 1 0 M END > (1315) L423548 > (1315) C22H15ClN4O4S > (1315) 466.904357910156 > (1315) > (1315) 17 > (1315) C > (1315) 6 > (1315) MyriaScreenII > (1315) http://myriascreen.com/ > (1315) c12c(c(=O)n3c(n2)cccc3)cc(c(n1Cc1occc1)=N)S(c1ccc(cc1)Cl)(=O)=O > (1315) 3-[(4-chlorophenyl)sulfonyl]-1-(2-furylmethyl)-2-imino-1,6-dihydropyridino[1,2 -a]pyridino[2,3-d]pyrimidin-5-one > (1315) 8 > (1315) 4 > (1315) 3 > (1315) -4.76250553131104 > (1315) 2.52532339096069 > (1315) 4 > (1315) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.0100 0.2400 0.0000 C 0 0 0 0 0 0 -0.0100 1.2500 0.0000 C 0 0 0 0 0 0 -0.8800 1.7600 0.0000 C 0 0 0 0 0 0 -1.7400 1.2600 0.0000 N 0 0 0 0 0 0 -1.7400 0.2600 0.0000 C 0 0 0 0 0 0 -0.8800 -0.2400 0.0000 N 0 0 0 0 0 0 -2.6100 -0.2400 0.0000 C 0 0 0 0 0 0 -3.4600 0.2600 0.0000 C 0 0 0 0 0 0 -3.4600 1.2600 0.0000 C 0 0 0 0 0 0 -2.6100 1.7600 0.0000 C 0 0 0 0 0 0 -0.8700 2.7600 0.0000 O 0 0 0 0 0 0 0.8500 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2400 0.0000 C 0 0 0 0 0 0 1.7300 0.2400 0.0000 C 0 0 0 0 0 0 0.8500 -0.2600 0.0000 N 0 0 0 0 0 0 0.8400 -1.2600 0.0000 C 0 0 0 0 0 0 1.7000 -1.7600 0.0000 C 0 0 0 0 0 0 1.7000 -2.7600 0.0000 C 0 0 0 0 0 0 -0.0300 -1.7600 0.0000 C 0 0 0 0 0 0 2.5800 -0.2600 0.0000 N 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 3.4600 2.2400 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 21 1 0 14 15 1 0 14 20 2 0 15 16 1 0 16 17 1 0 16 19 1 0 17 18 1 0 21 22 3 0 M END > (1316) L423556 > (1316) C16H15N5O > (1316) 293.328186035156 > (1316) > (1316) 17 > (1316) D > (1316) 6 > (1316) MyriaScreenII > (1316) http://myriascreen.com/ > (1316) c12c(c(=O)n3c(n1)cccc3)cc(c(n2C(CC)C)=N)C#N > (1316) 2-imino-1-(methylpropyl)-5-oxo-1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimi dine-3-carbonitrile > (1316) 6 > (1316) 4 > (1316) 2 > (1316) -3.63560938835144 > (1316) 1.04613959789276 > (1316) 1 > (1316) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 2.0100 0.0000 C 0 0 0 0 0 0 -3.0300 1.5100 0.0000 N 0 0 0 0 0 0 -3.0400 0.5100 0.0000 C 0 0 0 0 0 0 -2.1700 0.0100 0.0000 N 0 0 0 0 0 0 -3.9000 0.0100 0.0000 C 0 0 0 0 0 0 -4.7600 0.5100 0.0000 C 0 0 0 0 0 0 -4.7600 1.5100 0.0000 C 0 0 0 0 0 0 -3.9000 2.0100 0.0000 C 0 0 0 0 0 0 -2.1600 3.0100 0.0000 O 0 0 0 0 0 0 -0.4400 2.0000 0.0000 C 0 0 0 0 0 0 0.4400 1.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.4900 0.0000 C 0 0 0 0 0 0 -0.4500 -0.0100 0.0000 N 0 0 0 0 0 0 -0.4600 -1.0100 0.0000 C 0 0 0 0 0 0 0.4100 -1.5100 0.0000 C 0 0 0 0 0 0 0.4000 -2.5100 0.0000 C 0 0 0 0 0 0 -0.4700 -3.0100 0.0000 O 0 0 0 0 0 0 -1.3300 -2.5000 0.0000 C 0 0 0 0 0 0 -1.3300 -1.5000 0.0000 C 0 0 0 0 0 0 1.2900 -0.0100 0.0000 N 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.9900 0.0000 O 0 0 0 0 0 0 2.1700 1.4900 0.0000 N 0 0 0 0 0 0 3.0400 1.9800 0.0000 C 0 0 0 0 0 0 3.9000 1.4800 0.0000 C 0 0 0 0 0 0 4.7600 1.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 M END > (1317) L423602 > (1317) C20H23N5O3 > (1317) 381.434509277344 > (1317) > (1317) 17 > (1317) E > (1317) 6 > (1317) MyriaScreenII > (1317) http://myriascreen.com/ > (1317) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CCCOCC)=N)C(=O)NCC=C > (1317) [1-(3-ethoxypropyl)-2-imino-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyr imidin-3-yl)]-N-prop-2-enylcarboxamide > (1317) 8 > (1317) 4 > (1317) 8 > (1317) -4.10547637939453 > (1317) 1.38005399703979 > (1317) 3 > (1317) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 0.2200 1.1300 0.0000 C 0 0 0 0 0 0 1.2300 1.1500 0.0000 C 0 0 0 0 0 0 1.5300 0.1900 0.0000 C 0 0 0 0 0 0 0.7300 -0.4000 0.0000 N 0 0 0 0 0 0 -0.0800 0.1800 0.0000 C 0 0 0 0 0 0 -1.0300 -0.1300 0.0000 C 0 0 0 0 0 0 -1.2300 -1.1000 0.0000 C 0 0 0 0 0 0 -2.1800 -1.4200 0.0000 C 0 0 0 0 0 0 -2.3800 -2.3900 0.0000 N 0 0 0 0 0 0 -3.3300 -2.7200 0.0000 O 0 0 0 0 0 0 -1.6400 -3.0600 0.0000 O 0 0 0 0 0 0 -2.9300 -0.7500 0.0000 C 0 0 0 0 0 0 -2.7300 0.2300 0.0000 C 0 0 0 0 0 0 -1.7900 0.5400 0.0000 C 0 0 0 0 0 0 0.7300 -1.4000 0.0000 C 0 0 0 0 0 0 1.6000 -1.9000 0.0000 C 0 0 0 0 0 0 1.5900 -2.8900 0.0000 C 0 0 0 0 0 0 2.4700 -3.3800 0.0000 N 0 0 0 0 0 0 3.3300 -2.8800 0.0000 C 0 0 0 0 0 0 3.3200 -1.8900 0.0000 C 0 0 0 0 0 0 2.4600 -1.3900 0.0000 C 0 0 0 0 0 0 2.5000 -0.1200 0.0000 O 0 0 0 0 0 0 1.8100 1.9600 0.0000 O 0 0 0 0 0 0 -0.3700 1.9500 0.0000 C 0 0 0 0 0 0 -1.3600 1.8500 0.0000 O 0 0 0 0 0 0 -0.2700 2.9500 0.0000 C 0 0 0 0 0 0 0.6200 3.3700 0.0000 C 0 0 0 0 0 0 0.7000 4.3600 0.0000 C 0 0 0 0 0 0 -0.1200 4.9400 0.0000 C 0 0 0 0 0 0 -1.0300 4.5200 0.0000 C 0 0 0 0 0 0 -1.1100 3.5100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 22 2 0 4 5 1 0 4 15 1 0 5 6 1 0 6 7 1 0 6 14 2 0 7 8 2 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 2 0 12 13 2 0 13 14 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 24 25 2 0 24 26 1 0 26 27 1 0 26 31 2 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 M CHG 2 9 1 10 -1 M END > (1318) L424129 > (1318) C23H17N3O5 > (1318) 415.405212402344 > (1318) > (1318) 17 > (1318) F > (1318) 6 > (1318) MyriaScreenII > (1318) http://myriascreen.com/ > (1318) C1(=C(C(=O)N(C1c1cc([N+]([O-])=O)ccc1)Cc1cnccc1)O)C(=O)c1ccccc1 > (1318) 3-hydroxy-5-(3-nitrophenyl)-4-(phenylcarbonyl)-1-(3-pyridylmethyl)-3-pyrrolin- 2-one > (1318) 8 > (1318) 4 > (1318) 5 > (1318) -4.69844055175781 > (1318) 2.86805772781372 > (1318) 5 > (1318) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.5100 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 C 0 0 0 0 0 0 -2.1800 2.0100 0.0000 C 0 0 0 0 0 0 -3.0400 1.5000 0.0000 N 0 0 0 0 0 0 -3.0400 0.5100 0.0000 C 0 0 0 0 0 0 -2.1800 0.0100 0.0000 N 0 0 0 0 0 0 -3.9000 0.0100 0.0000 C 0 0 0 0 0 0 -4.7600 0.5100 0.0000 C 0 0 0 0 0 0 -4.7600 1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 2.0200 0.0000 C 0 0 0 0 0 0 -3.9000 -0.9900 0.0000 C 0 0 0 0 0 0 -2.1700 3.0100 0.0000 O 0 0 0 0 0 0 -0.4400 2.0000 0.0000 C 0 0 0 0 0 0 0.4200 1.4900 0.0000 C 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 0 0 0 0 -0.4500 0.0100 0.0000 N 0 0 0 0 0 0 -0.4500 -1.0000 0.0000 C 0 0 0 0 0 0 0.4100 -1.5000 0.0000 C 0 0 0 0 0 0 0.4100 -2.5100 0.0000 O 0 0 0 0 0 0 1.2700 -3.0100 0.0000 C 0 0 0 0 0 0 1.2800 -0.0100 0.0000 N 0 0 0 0 0 0 1.3000 1.9900 0.0000 C 0 0 0 0 0 0 1.3000 2.9900 0.0000 O 0 0 0 0 0 0 2.1600 1.4900 0.0000 N 0 0 0 0 0 0 3.0300 1.9900 0.0000 C 0 0 0 0 0 0 3.8900 1.4800 0.0000 C 0 0 0 0 0 0 4.7600 1.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 22 1 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 M END > (1319) L424552 > (1319) C19H21N5O3 > (1319) 367.407653808594 > (1319) > (1319) 17 > (1319) G > (1319) 6 > (1319) MyriaScreenII > (1319) http://myriascreen.com/ > (1319) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CCOC)=N)C(=O)NCC=C > (1319) [2-imino-1-(2-methoxyethyl)-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]pyridino [1,2-a]pyrimidin-3-yl)]-N-prop-2-enylcarboxamide > (1319) 8 > (1319) 4 > (1319) 6 > (1319) -3.90612292289734 > (1319) 0.988860428333282 > (1319) 3 > (1319) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.4400 0.5100 0.0000 C 0 0 0 0 0 0 -0.4400 1.5000 0.0000 C 0 0 0 0 0 0 -1.3100 2.0100 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 N 0 0 0 0 0 0 -2.1800 0.5100 0.0000 C 0 0 0 0 0 0 -1.3100 0.0100 0.0000 N 0 0 0 0 0 0 -3.0300 0.0100 0.0000 C 0 0 0 0 0 0 -3.9000 0.5100 0.0000 C 0 0 0 0 0 0 -3.9000 1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 2.0200 0.0000 C 0 0 0 0 0 0 -3.0300 -0.9900 0.0000 C 0 0 0 0 0 0 -1.3000 3.0100 0.0000 O 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 1.2900 1.4900 0.0000 C 0 0 0 0 0 0 1.2900 0.4900 0.0000 C 0 0 0 0 0 0 0.4100 0.0100 0.0000 N 0 0 0 0 0 0 0.4100 -1.0000 0.0000 C 0 0 0 0 0 0 1.2700 -1.5000 0.0000 C 0 0 0 0 0 0 1.2700 -2.5100 0.0000 O 0 0 0 0 0 0 2.1300 -3.0100 0.0000 C 0 0 0 0 0 0 2.1500 -0.0100 0.0000 N 0 0 0 0 0 0 2.1600 1.9900 0.0000 C 0 0 0 0 0 0 2.1600 2.9900 0.0000 O 0 0 0 0 0 0 3.0200 1.4900 0.0000 N 0 0 0 0 0 0 3.9000 1.9900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 22 1 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 22 23 2 0 22 24 1 0 24 25 1 0 M END > (1320) L424560 > (1320) C17H19N5O3 > (1320) 341.369750976563 > (1320) > (1320) 17 > (1320) H > (1320) 6 > (1320) MyriaScreenII > (1320) http://myriascreen.com/ > (1320) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CCOC)=N)C(=O)NC > (1320) [2-imino-1-(2-methoxyethyl)-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]pyridino [1,2-a]pyrimidin-3-yl)]-N-methylcarboxamide > (1320) 8 > (1320) 4 > (1320) 4 > (1320) -3.53112173080444 > (1320) 0.212980717420578 > (1320) 3 > (1320) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 23 0 0 0 0 0 0 0 0999 V2000 -1.3000 4.3200 0.0000 C 0 0 0 0 0 0 -0.4500 3.8600 0.0000 C 0 0 0 0 0 0 0.4500 4.3200 0.0000 O 0 0 0 0 0 0 1.3000 3.8000 0.0000 C 0 0 0 0 0 0 2.1600 4.3200 0.0000 O 0 0 0 0 0 0 1.3000 2.8000 0.0000 C 0 0 0 0 0 0 0.4500 2.3400 0.0000 C 0 0 0 0 0 0 0.4500 1.3400 0.0000 C 0 0 0 0 0 0 -0.4500 0.8200 0.0000 C 0 0 0 0 0 0 -0.4500 -0.1800 0.0000 N 0 0 0 0 0 0 -1.3000 -0.6400 0.0000 C 0 0 0 0 0 0 -1.3000 -1.6900 0.0000 C 0 0 0 0 0 0 -2.1600 -2.1600 0.0000 C 0 0 0 0 0 0 -2.1600 -3.1500 0.0000 C 0 0 0 0 0 0 -1.3000 -3.6800 0.0000 C 0 0 0 0 0 0 -0.4500 -3.1500 0.0000 C 0 0 0 0 0 0 -0.4500 -2.1600 0.0000 C 0 0 0 0 0 0 -1.3000 -4.6700 0.0000 O 0 0 0 0 0 0 -0.4500 -5.2000 0.0000 C 0 0 0 0 0 0 -1.3000 1.3400 0.0000 O 0 0 0 0 0 0 -1.8100 3.4500 0.0000 F 0 0 0 0 0 0 -2.1600 4.8500 0.0000 F 0 0 0 0 0 0 -0.8000 5.2000 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 20 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 18 19 1 0 M END > (1321) ST029222 > (1321) C15H18F3NO4 > (1321) 333.307464599609 > (1321) > (1321) 17 > (1321) A > (1321) 7 > (1321) MyriaScreenII > (1321) http://myriascreen.com/ > (1321) C(COC(=O)CCCC(NCc1ccc(cc1)OC)=O)(F)(F)F > (1321) 2,2,2-trifluoroethyl 4-{N-[(4-methoxyphenyl)methyl]carbamoyl}butanoate > (1321) 5 > (1321) 4 > (1321) 7 > (1321) -3.75317311286926 > (1321) 1.74875700473785 > (1321) 4 > (1321) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 2.1700 1.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.4900 0.0000 C 0 0 0 0 0 0 2.1700 0.5100 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 O 0 0 0 0 0 0 3.0300 -0.9900 0.0000 C 0 0 0 0 0 0 3.9000 -1.5000 0.0000 O 0 0 0 0 0 0 2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 1.3100 -0.9900 0.0000 C 0 0 0 0 0 0 0.4400 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9900 0.0000 N 0 0 0 0 0 0 -1.3100 -1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.9900 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.9900 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5100 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 0.4400 -2.4900 0.0000 O 0 0 0 0 0 0 1 2 3 0 1 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 18 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (1322) ST029229 > (1322) C14H15NO3 > (1322) 245.278045654297 > (1322) > (1322) 17 > (1322) B > (1322) 7 > (1322) MyriaScreenII > (1322) http://myriascreen.com/ > (1322) C(#C)COC(=O)CCC(NCc1ccccc1)=O > (1322) prop-2-ynyl 3-[N-benzylcarbamoyl]propanoate > (1322) 4 > (1322) 4 > (1322) 6 > (1322) -3.38987874984741 > (1322) 1.15800833702087 > (1322) 3 > (1322) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.8500 0.4900 0.0000 C 0 0 0 0 0 0 -0.0100 0.9800 0.0000 C 0 0 0 0 0 0 -0.0100 2.0000 0.0000 O 0 0 0 0 0 0 -0.8700 0.4900 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5100 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0100 0.0000 C 0 0 0 0 0 0 -2.5900 -0.5100 0.0000 C 0 0 0 0 0 0 -2.5900 0.4900 0.0000 C 0 0 0 0 0 0 -1.7300 0.9800 0.0000 C 0 0 0 0 0 0 1.7300 0.9800 0.0000 C 0 0 0 0 0 0 2.5900 0.4900 0.0000 C 0 0 0 0 0 0 2.5900 -0.5100 0.0000 C 0 0 0 0 0 0 1.7300 -1.0100 0.0000 C 0 0 0 0 0 0 0.8500 -0.5100 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 Cl 0 0 0 0 0 0 1.7300 2.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 14 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 10 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > (1323) ST029239 > (1323) C13H9ClO2 > (1323) 232.665954589844 > (1323) > (1323) 17 > (1323) C > (1323) 7 > (1323) MyriaScreenII > (1323) http://myriascreen.com/ > (1323) c1(C(=O)c2ccccc2)c(ccc(c1)Cl)O > (1323) 5-chloro-2-hydroxyphenyl phenyl ketone > (1323) 2 > (1323) 4 > (1323) 2 > (1323) -3.93038749694824 > (1323) 3.44017577171326 > (1323) 2 > (1323) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.0100 -0.0100 0.0000 C 0 0 0 0 0 0 -0.8700 0.4900 0.0000 C 0 0 0 0 0 0 -0.8700 1.5100 0.0000 O 0 0 0 0 0 0 -1.7300 -0.0100 0.0000 C 0 0 0 0 0 0 -2.5900 0.4900 0.0000 C 0 0 0 0 0 0 -3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0100 0.0000 C 0 0 0 0 0 0 -2.5900 -1.5100 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0100 0.0000 C 0 0 0 0 0 0 0.8700 0.4900 0.0000 C 0 0 0 0 0 0 1.7300 -0.0100 0.0000 C 0 0 0 0 0 0 1.7300 -1.0100 0.0000 C 0 0 0 0 0 0 0.8700 -1.5100 0.0000 C 0 0 0 0 0 0 -0.0100 -1.0100 0.0000 C 0 0 0 0 0 0 2.5900 -1.5100 0.0000 O 0 0 0 0 0 0 3.4600 -1.0200 0.0000 C 0 0 0 0 0 0 0.8700 1.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 14 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 10 17 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 M END > (1324) ST029243 > (1324) C14H12O3 > (1324) 228.247482299805 > (1324) > (1324) 17 > (1324) D > (1324) 7 > (1324) MyriaScreenII > (1324) http://myriascreen.com/ > (1324) c1(C(=O)c2ccccc2)c(cc(cc1)OC)O > (1324) 2-hydroxy-4-methoxyphenyl phenyl ketone > (1324) 3 > (1324) 4 > (1324) 3 > (1324) -3.752121925354 > (1324) 2.73109793663025 > (1324) 3 > (1324) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 1.2400 0.7600 0.0000 C 0 0 0 0 0 0 0.3500 1.2600 0.0000 C 0 0 0 0 0 0 -0.5100 0.7600 0.0000 O 0 0 0 0 0 0 -1.3700 1.2600 0.0000 C 0 0 0 0 0 0 -2.2400 0.7600 0.0000 C 0 0 0 0 0 0 -3.1000 1.2600 0.0000 C 0 0 0 0 0 0 -3.1000 2.2600 0.0000 C 0 0 0 0 0 0 -2.2400 2.7600 0.0000 C 0 0 0 0 0 0 -1.3700 2.2600 0.0000 C 0 0 0 0 0 0 0.3500 2.2600 0.0000 O 0 0 0 0 0 0 1.2400 -0.2400 0.0000 C 0 0 0 0 0 0 2.1000 -0.7600 0.0000 C 0 0 0 0 0 0 2.1000 -1.7600 0.0000 C 0 0 0 0 0 0 3.1000 -1.7600 0.0000 C 0 0 0 0 0 0 1.1000 -1.7600 0.0000 C 0 0 0 0 0 0 2.1000 -2.7600 0.0000 C 0 0 0 0 0 0 2.9600 -0.2400 0.0000 C 0 0 0 0 0 0 2.9600 0.7600 0.0000 C 0 0 0 0 0 0 2.1000 1.2600 0.0000 C 0 0 0 0 0 0 2.1000 2.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 19 2 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 11 12 2 0 12 13 1 0 12 17 1 0 13 14 1 0 13 15 1 0 13 16 1 0 17 18 2 0 18 19 1 0 19 20 1 0 M END > (1325) ST029308 > (1325) C17H18O3 > (1325) 270.328125 > (1325) > (1325) 17 > (1325) E > (1325) 7 > (1325) MyriaScreenII > (1325) http://myriascreen.com/ > (1325) c1(C(Oc2ccccc2)=O)cc(C(C)(C)C)ccc1O > (1325) phenyl 5-(tert-butyl)-2-hydroxybenzoate > (1325) 3 > (1325) 4 > (1325) 3 > (1325) -4.89992427825928 > (1325) 5.69627857208252 > (1325) 3 > (1325) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 0.8500 0.5100 0.0000 C 0 0 0 0 0 0 1.7300 0.9800 0.0000 N 0 0 0 0 0 0 1.7300 1.9800 0.0000 C 0 0 0 0 0 0 0.9100 2.5300 0.0000 O 0 0 0 0 0 0 2.6200 2.4600 0.0000 O 0 0 0 0 0 0 2.6200 3.4600 0.0000 C 0 0 0 0 0 0 3.5100 3.9400 0.0000 C 0 0 0 0 0 0 0.8500 -0.4600 0.0000 N 0 0 0 0 0 0 -0.0200 -0.9400 0.0000 C 0 0 0 0 0 0 -0.0200 -1.9400 0.0000 C 0 0 0 0 0 0 -0.8800 -2.4200 0.0000 C 0 0 0 0 0 0 -1.7700 -1.9100 0.0000 C 0 0 0 0 0 0 -2.6500 -2.4300 0.0000 C 0 0 0 0 0 0 -3.5100 -1.9300 0.0000 O 0 0 0 0 0 0 -2.6500 -3.4300 0.0000 N 0 0 0 0 0 0 -1.7600 -3.9400 0.0000 C 0 0 0 0 0 0 -1.7700 -0.9200 0.0000 C 0 0 0 0 0 0 -0.8800 -0.4400 0.0000 C 0 0 0 0 0 0 0.0300 1.0500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 19 2 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 2 0 9 18 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 17 1 0 13 14 2 0 13 15 1 0 15 16 1 0 17 18 2 0 M END > (1326) ST029368 > (1326) C12H15N3O4 > (1326) 265.268920898438 > (1326) > (1326) 17 > (1326) F > (1326) 7 > (1326) MyriaScreenII > (1326) http://myriascreen.com/ > (1326) C(NC(=O)OCC)(Nc1ccc(C(=O)NC)cc1)=O > (1326) ethyl ({[4-(N-methylcarbamoyl)phenyl]amino}carbonylamino)formate > (1326) 7 > (1326) 4 > (1326) 2 > (1326) -2.9511878490448 > (1326) 7.86555409431458E-02 > (1326) 4 > (1326) 3 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -1.7400 -0.4800 0.0000 C 0 0 0 0 0 0 -1.7400 0.5100 0.0000 C 0 0 0 0 0 0 -0.8800 1.0200 0.0000 C 0 0 0 0 0 0 0.0000 0.5100 0.0000 N 0 0 0 0 0 0 0.8800 0.9900 0.0000 C 0 0 0 0 0 0 1.7400 0.5100 0.0000 C 0 0 0 0 0 0 2.6100 0.9900 0.0000 C 0 0 0 0 0 0 3.4700 0.5100 0.0000 C 0 0 0 0 0 0 4.3300 0.9900 0.0000 C 0 0 0 0 0 0 4.3300 2.0000 0.0000 C 0 0 0 0 0 0 3.4700 2.5100 0.0000 C 0 0 0 0 0 0 2.6100 2.0000 0.0000 C 0 0 0 0 0 0 1.7400 -0.5100 0.0000 C 0 0 0 0 0 0 2.6100 -1.0200 0.0000 C 0 0 0 0 0 0 2.6100 -2.0000 0.0000 C 0 0 0 0 0 0 1.7400 -2.5100 0.0000 C 0 0 0 0 0 0 0.8800 -2.0000 0.0000 C 0 0 0 0 0 0 0.8800 -1.0200 0.0000 C 0 0 0 0 0 0 0.8800 2.0000 0.0000 O 0 0 0 0 0 0 -0.8800 2.0300 0.0000 C 0 0 0 0 0 0 -1.7400 2.5100 0.0000 C 0 0 0 0 0 0 -2.6100 2.0300 0.0000 C 0 0 0 0 0 0 -2.6100 1.0200 0.0000 C 0 0 0 0 0 0 -2.6100 -0.9900 0.0000 N 0 0 0 0 0 0 -3.4700 -0.4800 0.0000 C 0 0 0 0 0 0 -4.3300 -0.9900 0.0000 C 0 0 0 0 0 0 -4.3300 -1.9800 0.0000 O 0 0 0 0 0 0 -3.4700 -2.4900 0.0000 C 0 0 0 0 0 0 -2.6100 -1.9800 0.0000 C 0 0 0 0 0 0 -0.8800 -0.9900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 24 1 0 1 30 2 0 2 3 2 0 2 23 1 0 3 4 1 0 3 20 1 0 4 5 1 0 5 6 1 0 5 19 2 0 6 7 1 0 6 13 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 2 0 21 22 1 0 22 23 2 0 24 25 1 0 24 29 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > (1327) ST029371 > (1327) C25H24N2O3 > (1327) 400.477233886719 > (1327) > (1327) 17 > (1327) G > (1327) 7 > (1327) MyriaScreenII > (1327) http://myriascreen.com/ > (1327) C(c1c(NC(C(c2ccccc2)c2ccccc2)=O)cccc1)(N1CCOCC1)=O > (1327) N-[2-(morpholin-4-ylcarbonyl)phenyl]-2,2-diphenylacetamide > (1327) 5 > (1327) 4 > (1327) 2 > (1327) -5.44067287445068 > (1327) 5.18774175643921 > (1327) 3 > (1327) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 13 0 0 0 0 0 0 0 0999 V2000 4.3500 -0.2500 0.0000 C 0 0 0 0 0 0 3.4800 -0.7500 0.0000 C 0 0 0 0 0 0 2.6100 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 S 0 0 0 0 0 0 0.8900 -0.2500 0.0000 C 0 0 0 0 0 0 -0.0100 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6100 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4800 -0.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -5.2000 -0.7500 0.0000 C 0 0 0 0 0 0 5.2000 -0.7500 0.0000 O 0 0 0 0 0 0 4.3500 0.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 14 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (1328) ST029397 > (1328) C11H22O2S > (1328) 218.360473632813 > (1328) > (1328) 17 > (1328) H > (1328) 7 > (1328) MyriaScreenII > (1328) http://myriascreen.com/ > (1328) C(CCSCCCCCCCC)(=O)O > (1328) 3-octylthiopropanoic acid > (1328) 2 > (1328) 4 > (1328) 11 > (1328) -4.11286354064941 > (1328) 4.04182052612305 > (1328) 2 > (1328) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 3.3900 -3.0900 0.0000 C 0 0 0 0 0 0 2.3900 -3.0900 0.0000 C 0 0 0 0 0 0 1.8900 -2.2300 0.0000 C 0 0 0 0 0 0 2.3900 -1.3700 0.0000 C 0 0 0 0 0 0 1.8900 -0.5100 0.0000 C 0 0 0 0 0 0 0.8900 -0.5100 0.0000 O 0 0 0 0 0 0 2.3900 0.3600 0.0000 N 0 0 0 0 0 0 1.8900 1.2200 0.0000 C 0 0 0 0 0 0 0.8900 1.2200 0.0000 C 0 0 0 0 0 0 0.3900 2.0900 0.0000 C 0 0 0 0 0 0 -0.6100 2.0900 0.0000 C 0 0 0 0 0 0 -1.2000 2.9100 0.0000 O 0 0 0 0 0 0 -2.1600 2.5900 0.0000 C 0 0 0 0 0 0 -2.1600 1.5900 0.0000 C 0 0 0 0 0 0 -3.0300 1.0900 0.0000 N 0 0 0 0 0 0 -3.8900 1.5900 0.0000 C 0 0 0 0 0 0 -3.8900 2.5900 0.0000 C 0 0 0 0 0 0 -3.0300 3.0900 0.0000 C 0 0 0 0 0 0 -1.2000 1.2800 0.0000 N 0 0 0 0 0 0 0.8900 2.9600 0.0000 C 0 0 0 0 0 0 1.8900 2.9600 0.0000 C 0 0 0 0 0 0 2.3900 2.0900 0.0000 C 0 0 0 0 0 0 3.3900 2.0900 0.0000 C 0 0 0 0 0 0 3.3900 -1.3700 0.0000 C 0 0 0 0 0 0 3.8900 -2.2300 0.0000 C 0 0 0 0 0 0 3.8900 -0.5100 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 25 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 24 2 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 22 1 0 9 10 1 0 10 11 1 0 10 20 2 0 11 12 1 0 11 19 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 19 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 1 0 21 22 2 0 22 23 1 0 24 25 1 0 24 26 1 0 M END > (1329) ST029455 > (1329) C20H14ClN3O2 > (1329) 363.802886962891 > (1329) > (1329) 17 > (1329) A > (1329) 8 > (1329) MyriaScreenII > (1329) http://myriascreen.com/ > (1329) c1ccc(C(Nc2cc(c3nc4c(cccn4)o3)ccc2C)=O)c(Cl)c1 > (1329) (2-chlorophenyl)-N-(2-methyl-5-(1,3-oxazolo[4,5-b]pyridin-2-yl)phenyl)carboxam ide > (1329) 5 > (1329) 4 > (1329) 2 > (1329) -4.88277912139893 > (1329) 4.31111145019531 > (1329) 2 > (1329) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 1.1900 0.3100 0.0000 C 0 0 0 0 0 0 0.3700 -0.2700 0.0000 O 0 0 0 0 0 0 -0.4300 0.3100 0.0000 C 0 0 0 0 0 0 -1.3900 0.0000 0.0000 C 0 0 0 0 0 0 -2.1300 0.6700 0.0000 C 0 0 0 0 0 0 -1.9300 1.6500 0.0000 C 0 0 0 0 0 0 -1.7200 2.6200 0.0000 N 0 0 0 0 0 0 -3.0800 0.3600 0.0000 C 0 0 0 0 0 0 -4.0300 0.0500 0.0000 N 0 0 0 0 0 0 -0.1300 1.2600 0.0000 C 0 0 0 0 0 0 0.8700 1.2600 0.0000 C 0 0 0 0 0 0 2.1300 0.0000 0.0000 C 0 0 0 0 0 0 2.3500 -0.9800 0.0000 C 0 0 0 0 0 0 1.6000 -1.6500 0.0000 C 0 0 0 0 0 0 1.8000 -2.6200 0.0000 O 0 0 0 0 0 0 0.6500 -1.3300 0.0000 O 0 0 0 0 0 0 3.3000 -1.2900 0.0000 C 0 0 0 0 0 0 4.0300 -0.6200 0.0000 C 0 0 0 0 0 0 3.8300 0.3600 0.0000 C 0 0 0 0 0 0 2.8800 0.6700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 3 4 1 0 3 10 2 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 3 0 8 9 3 0 10 11 1 0 12 13 2 0 12 20 1 0 13 14 1 0 13 17 1 0 14 15 2 0 14 16 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (1330) ST029540 > (1330) C15H8N2O3 > (1330) 264.240203857422 > (1330) > (1330) 17 > (1330) B > (1330) 8 > (1330) MyriaScreenII > (1330) http://myriascreen.com/ > (1330) c1(oc(/C=C(/C#N)C#N)cc1)c1c(C(=O)O)cccc1 > (1330) 2-[5-(2,2-dicyanovinyl)-2-furyl]benzoic acid > (1330) 5 > (1330) 4 > (1330) 4 > (1330) -3.79513955116272 > (1330) 2.724360704422 > (1330) 3 > (1330) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 1.9500 -0.5200 0.0000 N 0 0 0 0 0 0 1.8500 0.4600 0.0000 C 0 0 0 0 0 0 2.7600 0.8700 0.0000 O 0 0 0 0 0 0 3.4300 0.1200 0.0000 C 0 0 0 0 0 0 2.9300 -0.7400 0.0000 C 0 0 0 0 0 0 3.4200 -1.6000 0.0000 C 0 0 0 0 0 0 4.4200 -1.6100 0.0000 C 0 0 0 0 0 0 4.9300 -0.7400 0.0000 C 0 0 0 0 0 0 4.4300 0.1200 0.0000 C 0 0 0 0 0 0 4.9300 0.9900 0.0000 Cl 0 0 0 0 0 0 4.9200 -2.4700 0.0000 Cl 0 0 0 0 0 0 0.9800 0.9600 0.0000 C 0 0 0 0 0 0 0.1100 0.4600 0.0000 C 0 0 0 0 0 0 -0.7500 0.9600 0.0000 C 0 0 0 0 0 0 -1.6100 0.4600 0.0000 N 0 0 0 0 0 0 -2.4800 0.9600 0.0000 C 0 0 0 0 0 0 -3.3500 0.4600 0.0000 C 0 0 0 0 0 0 -3.4500 -0.5200 0.0000 S 0 0 0 0 0 0 -4.4300 -0.7400 0.0000 C 0 0 0 0 0 0 -4.9300 0.1300 0.0000 C 0 0 0 0 0 0 -4.2600 0.8700 0.0000 C 0 0 0 0 0 0 -2.4800 1.9600 0.0000 O 0 0 0 0 0 0 -0.7500 1.9700 0.0000 C 0 0 0 0 0 0 0.1100 2.4700 0.0000 C 0 0 0 0 0 0 0.9800 1.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 11 1 0 8 9 2 0 9 10 1 0 12 13 1 0 12 25 2 0 13 14 2 0 14 15 1 0 14 23 1 0 15 16 1 0 16 17 1 0 16 22 2 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 20 21 1 0 23 24 2 0 24 25 1 0 M END > (1331) ST029598 > (1331) C18H10Cl2N2O2S > (1331) 389.261077880859 > (1331) > (1331) 17 > (1331) C > (1331) 8 > (1331) MyriaScreenII > (1331) http://myriascreen.com/ > (1331) n1c(oc2c1cc(cc2Cl)Cl)c1cc(NC(c2sccc2)=O)ccc1 > (1331) N-[3-(5,7-dichlorobenzoxazol-2-yl)phenyl]-2-thienylcarboxamide > (1331) 4 > (1331) 4 > (1331) 2 > (1331) -5.24120664596558 > (1331) 5.58834362030029 > (1331) 2 > (1331) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.8800 0.0000 C 0 0 0 0 0 0 -1.2300 -0.0800 0.0000 C 0 0 0 0 0 0 -2.2000 -0.4300 0.0000 N 0 0 0 0 0 0 -2.7900 0.3500 0.0000 N 0 0 0 0 0 0 -2.2400 1.1600 0.0000 C 0 0 0 0 0 0 -2.5900 2.1200 0.0000 C 0 0 0 0 0 0 -3.7900 0.2900 0.0000 C 0 0 0 0 0 0 -2.4500 -1.4200 0.0000 C 0 0 0 0 0 0 -1.7300 -2.1000 0.0000 C 0 0 0 0 0 0 -1.9500 -3.0400 0.0000 C 0 0 0 0 0 0 -2.9400 -3.3500 0.0000 C 0 0 0 0 0 0 -3.6600 -2.6700 0.0000 C 0 0 0 0 0 0 -3.4100 -1.7100 0.0000 C 0 0 0 0 0 0 -0.4000 -0.6800 0.0000 O 0 0 0 0 0 0 -0.5500 1.5600 0.0000 N 0 0 0 0 0 0 0.4100 1.2800 0.0000 C 0 0 0 0 0 0 0.6600 0.3100 0.0000 O 0 0 0 0 0 0 1.1300 1.9700 0.0000 C 0 0 0 0 0 0 2.0900 1.6900 0.0000 C 0 0 0 0 0 0 2.8100 2.3700 0.0000 C 0 0 0 0 0 0 2.6100 3.3500 0.0000 O 0 0 0 0 0 0 3.7900 2.1400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 1 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 M END > (1332) ST029608 > (1332) C15H17N3O4 > (1332) 303.317810058594 > (1332) > (1332) 17 > (1332) D > (1332) 8 > (1332) MyriaScreenII > (1332) http://myriascreen.com/ > (1332) c1(c(n(c2ccccc2)n(c1C)C)=O)NC(=O)CCC(=O)O > (1332) 3-[N-(2,3-dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl)carbamoyl]propanoic acid > (1332) 7 > (1332) 4 > (1332) 4 > (1332) -3.47179865837097 > (1332) 1.04036748409271 > (1332) 4 > (1332) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.9400 0.0700 0.0000 S 0 0 0 0 0 0 -3.9800 0.0900 0.0000 N 0 0 0 0 0 0 -4.5100 -0.7500 0.0000 C 0 0 0 0 0 0 -5.4700 -0.5100 0.0000 C 0 0 0 0 0 0 -5.6100 0.4200 0.0000 C 0 0 0 0 0 0 -4.6600 0.8000 0.0000 C 0 0 0 0 0 0 -1.9800 0.0500 0.0000 C 0 0 0 0 0 0 -1.4600 0.9200 0.0000 C 0 0 0 0 0 0 -0.4200 0.8900 0.0000 C 0 0 0 0 0 0 0.0600 0.0000 0.0000 C 0 0 0 0 0 0 1.0700 0.0000 0.0000 N 0 0 0 0 0 0 1.6000 0.8800 0.0000 C 0 0 0 0 0 0 2.6100 0.8700 0.0000 C 0 0 0 0 0 0 3.1000 0.0000 0.0000 C 0 0 0 0 0 0 4.1100 0.0000 0.0000 C 0 0 0 0 0 0 4.6000 -0.9100 0.0000 N 0 0 0 0 0 0 4.0900 -1.7600 0.0000 O 0 0 0 0 0 0 5.6100 -0.9100 0.0000 O 0 0 0 0 0 0 4.6100 0.8100 0.0000 C 0 0 0 0 0 0 4.1200 1.7100 0.0000 C 0 0 0 0 0 0 3.1300 1.7100 0.0000 C 0 0 0 0 0 0 1.0900 1.7600 0.0000 O 0 0 0 0 0 0 -0.4500 -0.8500 0.0000 C 0 0 0 0 0 0 -1.4800 -0.8100 0.0000 C 0 0 0 0 0 0 -2.9600 -0.8900 0.0000 O 0 0 0 0 0 0 -2.9200 1.0400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 25 2 0 1 26 2 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 7 24 2 0 8 9 2 0 9 10 1 0 10 11 1 0 10 23 2 0 11 12 1 0 12 13 1 0 12 22 2 0 13 14 2 0 13 21 1 0 14 15 1 0 15 16 1 0 15 19 2 0 16 17 1 0 16 18 2 0 19 20 1 0 20 21 2 0 23 24 1 0 M CHG 2 16 1 17 -1 M END > (1333) ST029630 > (1333) C17H17N3O5S > (1333) 375.405212402344 > (1333) > (1333) 17 > (1333) E > (1333) 8 > (1333) MyriaScreenII > (1333) http://myriascreen.com/ > (1333) S(N1CCCC1)(c1ccc(NC(c2cc([N+]([O-])=O)ccc2)=O)cc1)(=O)=O > (1333) (3-nitrophenyl)-N-[4-(pyrrolidinylsulfonyl)phenyl]carboxamide > (1333) 8 > (1333) 4 > (1333) 1 > (1333) -4.39802646636963 > (1333) 2.92017555236816 > (1333) 5 > (1333) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.8500 -0.0100 0.0000 O 0 0 0 0 0 0 1.7100 -0.4900 0.0000 C 0 0 0 0 0 0 1.7100 -1.4800 0.0000 C 0 0 0 0 0 0 2.5900 -1.9700 0.0000 C 0 0 0 0 0 0 3.4500 -1.4800 0.0000 C 0 0 0 0 0 0 4.3300 -1.9700 0.0000 C 0 0 0 0 0 0 5.2300 -1.4700 0.0000 O 0 0 0 0 0 0 4.3500 -2.9800 0.0000 C 0 0 0 0 0 0 3.4700 -0.4700 0.0000 C 0 0 0 0 0 0 2.5900 0.0400 0.0000 C 0 0 0 0 0 0 -0.8700 -0.0100 0.0000 C 0 0 0 0 0 0 -1.7500 -0.4900 0.0000 C 0 0 0 0 0 0 -2.6100 -0.0100 0.0000 C 0 0 0 0 0 0 -2.6300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7500 1.4800 0.0000 C 0 0 0 0 0 0 -0.9000 1.0000 0.0000 C 0 0 0 0 0 0 -3.4900 1.4800 0.0000 C 0 0 0 0 0 0 -4.3600 1.0000 0.0000 C 0 0 0 0 0 0 -5.2300 1.5000 0.0000 C 0 0 0 0 0 0 -5.2300 2.4900 0.0000 C 0 0 0 0 0 0 -4.3800 2.9800 0.0000 C 0 0 0 0 0 0 -3.5100 2.4900 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 24 2 0 2 3 1 0 3 4 2 0 3 11 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 2 0 7 9 1 0 10 11 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (1334) ST029657 > (1334) C21H16O3 > (1334) 316.356231689453 > (1334) > (1334) 17 > (1334) F > (1334) 8 > (1334) MyriaScreenII > (1334) http://myriascreen.com/ > (1334) C(Oc1ccc(C(=O)C)cc1)(c1ccc(cc1)c1ccccc1)=O > (1334) 4-acetylphenyl 4-phenylbenzoate > (1334) 3 > (1334) 4 > (1334) 1 > (1334) -5.25063228607178 > (1334) 5.7521276473999 > (1334) 3 > (1334) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.4500 -0.4100 0.0000 S 0 0 0 0 0 0 1.4600 -0.4300 0.0000 N 0 0 0 0 0 0 1.9700 0.4500 0.0000 C 0 0 0 0 0 0 2.9800 0.4400 0.0000 C 0 0 0 0 0 0 3.4800 -0.4500 0.0000 O 0 0 0 0 0 0 2.9700 -1.3200 0.0000 C 0 0 0 0 0 0 3.4600 -2.2000 0.0000 C 0 0 0 0 0 0 3.5000 1.3100 0.0000 C 0 0 0 0 0 0 3.0100 2.1900 0.0000 C 0 0 0 0 0 0 1.9900 2.2000 0.0000 C 0 0 0 0 0 0 1.4800 1.3300 0.0000 C 0 0 0 0 0 0 -0.5300 -0.4000 0.0000 C 0 0 0 0 0 0 -1.0100 0.4500 0.0000 C 0 0 0 0 0 0 -2.0000 0.4500 0.0000 C 0 0 0 0 0 0 -2.4900 -0.4000 0.0000 C 0 0 0 0 0 0 -2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.0100 -1.2500 0.0000 C 0 0 0 0 0 0 -3.5000 -0.4000 0.0000 C 0 0 0 0 0 0 0.4500 -1.3900 0.0000 O 0 0 0 0 0 0 0.4500 0.5800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 19 2 0 1 20 2 0 2 3 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (1335) ST029710 > (1335) C15H17NO3S > (1335) 291.370910644531 > (1335) > (1335) 17 > (1335) G > (1335) 8 > (1335) MyriaScreenII > (1335) http://myriascreen.com/ > (1335) S(Nc1c(OCC)cccc1)(c1ccc(cc1)C)(=O)=O > (1335) (2-ethoxyphenyl)[(4-methylphenyl)sulfonyl]amine > (1335) 4 > (1335) 4 > (1335) 2 > (1335) -4.50849056243896 > (1335) 4.19394969940186 > (1335) 3 > (1335) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 2.4800 0.0100 0.0000 C 0 0 0 0 0 0 1.9900 -0.8500 0.0000 N 0 0 0 0 0 0 0.9800 -0.8500 0.0000 N 0 0 0 0 0 0 0.4800 -1.7100 0.0000 C 0 0 0 0 0 0 0.9800 -2.5700 0.0000 O 0 0 0 0 0 0 -0.5100 -1.7100 0.0000 C 0 0 0 0 0 0 -1.0200 -2.5900 0.0000 O 0 0 0 0 0 0 -2.0200 -2.6000 0.0000 C 0 0 0 0 0 0 -2.5500 -1.7200 0.0000 C 0 0 0 0 0 0 -3.5300 -1.7300 0.0000 C 0 0 0 0 0 0 -4.0300 -2.6200 0.0000 C 0 0 0 0 0 0 -3.5200 -3.4700 0.0000 C 0 0 0 0 0 0 -2.5000 -3.4500 0.0000 C 0 0 0 0 0 0 -5.0400 -2.6300 0.0000 C 0 0 0 0 0 0 -5.5500 -1.7800 0.0000 C 0 0 0 0 0 0 -5.0700 -0.9200 0.0000 C 0 0 0 0 0 0 -4.0600 -0.9000 0.0000 C 0 0 0 0 0 0 -2.0600 -0.8500 0.0000 Br 0 0 0 0 0 0 3.4900 0.0100 0.0000 N 0 0 0 0 0 0 4.0000 0.8700 0.0000 C 0 0 0 0 0 0 5.0000 0.8700 0.0000 C 0 0 0 0 0 0 5.5200 1.7200 0.0000 C 0 0 0 0 0 0 5.0200 2.6000 0.0000 C 0 0 0 0 0 0 5.5500 3.4700 0.0000 Cl 0 0 0 0 0 0 4.0300 2.6000 0.0000 C 0 0 0 0 0 0 3.5000 1.7500 0.0000 C 0 0 0 0 0 0 1.9900 0.8600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 27 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 9 18 1 0 10 11 1 0 10 17 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 19 20 1 0 20 21 2 0 20 26 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 M END > (1336) ST029719 > (1336) C19H15BrClN3O3 > (1336) 448.703216552734 > (1336) > (1336) 17 > (1336) H > (1336) 8 > (1336) MyriaScreenII > (1336) http://myriascreen.com/ > (1336) C(NNC(=O)COc1c(c2ccccc2cc1)Br)(Nc1ccc(cc1)Cl)=O > (1336) 2-(1-bromo(2-naphthyloxy))-N-{[(4-chlorophenyl)amino]carbonylamino}acetamide > (1336) 6 > (1336) 4 > (1336) 4 > (1336) -4.71650362014771 > (1336) 4.04396915435791 > (1336) 3 > (1336) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.4900 -0.7600 0.0000 C 0 0 0 0 0 0 0.3600 -1.2500 0.0000 N 0 0 0 0 0 0 0.3600 -2.2700 0.0000 C 0 0 0 0 0 0 -0.4700 -2.8000 0.0000 N 0 0 0 0 0 0 -1.3300 -2.2900 0.0000 C 0 0 0 0 0 0 -1.3300 -1.2700 0.0000 C 0 0 0 0 0 0 -2.1800 -0.7600 0.0000 C 0 0 0 0 0 0 -3.0200 -1.2700 0.0000 C 0 0 0 0 0 0 -3.0200 -2.2900 0.0000 C 0 0 0 0 0 0 -2.1800 -2.8000 0.0000 C 0 0 0 0 0 0 1.2500 -2.7600 0.0000 C 0 0 0 0 0 0 2.1200 -2.2300 0.0000 C 0 0 0 0 0 0 3.0200 -2.7200 0.0000 C 0 0 0 0 0 0 1.2700 -3.7800 0.0000 C 0 0 0 0 0 0 0.3800 -4.2900 0.0000 C 0 0 0 0 0 0 -0.4900 0.2600 0.0000 N 0 0 0 0 0 0 -0.4900 1.2800 0.0000 C 0 0 0 0 0 0 0.3600 1.7800 0.0000 C 0 0 0 0 0 0 0.3400 2.8000 0.0000 C 0 0 0 0 0 0 1.1900 3.3000 0.0000 C 0 0 0 0 0 0 1.1800 4.2900 0.0000 O 0 0 0 0 0 0 2.0500 2.8100 0.0000 C 0 0 0 0 0 0 -0.5100 3.2900 0.0000 C 0 0 0 0 0 0 -1.3400 2.7800 0.0000 C 0 0 0 0 0 0 -1.3400 1.7800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 3 4 2 0 3 11 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 16 17 1 0 17 18 1 0 17 25 2 0 18 19 2 0 19 20 1 0 19 23 1 0 20 21 2 0 20 22 1 0 23 24 2 0 24 25 1 0 M END > (1337) ST029810 > (1337) C21H23N3O > (1337) 333.433227539063 > (1337) > (1337) 17 > (1337) A > (1337) 9 > (1337) MyriaScreenII > (1337) http://myriascreen.com/ > (1337) c1(nc(C(CC)CC)nc2c1cccc2)Nc1cc(C(=O)C)ccc1 > (1337) 1-acetyl-3-{[2-(ethylpropyl)quinazolin-4-yl]amino}benzene > (1337) 4 > (1337) 4 > (1337) 4 > (1337) -5.03856563568115 > (1337) 4.59596681594849 > (1337) 1 > (1337) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.4900 -1.0000 0.0000 C 0 0 0 0 0 0 0.3600 -1.5000 0.0000 N 0 0 0 0 0 0 0.3600 -2.5100 0.0000 C 0 0 0 0 0 0 -0.4700 -3.0400 0.0000 N 0 0 0 0 0 0 -1.3300 -2.5300 0.0000 C 0 0 0 0 0 0 -1.3300 -1.5100 0.0000 C 0 0 0 0 0 0 -2.1800 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0200 -1.5100 0.0000 C 0 0 0 0 0 0 -3.0200 -2.5300 0.0000 C 0 0 0 0 0 0 -2.1800 -3.0400 0.0000 C 0 0 0 0 0 0 1.2600 -3.0100 0.0000 C 0 0 0 0 0 0 1.2700 -4.0300 0.0000 C 0 0 0 0 0 0 0.3800 -4.5300 0.0000 C 0 0 0 0 0 0 2.1200 -2.4800 0.0000 C 0 0 0 0 0 0 3.0200 -2.9700 0.0000 C 0 0 0 0 0 0 -0.4900 0.0200 0.0000 N 0 0 0 0 0 0 -0.4900 1.0300 0.0000 C 0 0 0 0 0 0 0.3600 1.5400 0.0000 C 0 0 0 0 0 0 0.3400 2.5600 0.0000 C 0 0 0 0 0 0 -0.5100 3.0500 0.0000 C 0 0 0 0 0 0 -0.5300 4.0400 0.0000 C 0 0 0 0 0 0 -1.3700 4.5300 0.0000 O 0 0 0 0 0 0 0.3200 4.5300 0.0000 O 0 0 0 0 0 0 1.1800 4.0600 0.0000 C 0 0 0 0 0 0 -1.3500 2.5400 0.0000 C 0 0 0 0 0 0 -1.3500 1.5400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 3 4 2 0 3 11 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 16 17 1 0 17 18 1 0 17 26 2 0 18 19 2 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 2 0 21 23 1 0 23 24 1 0 25 26 1 0 M END > (1338) ST029812 > (1338) C21H23N3O2 > (1338) 349.432647705078 > (1338) > (1338) 17 > (1338) B > (1338) 9 > (1338) MyriaScreenII > (1338) http://myriascreen.com/ > (1338) c1(nc(C(CC)CC)nc2c1cccc2)Nc1ccc(C(=O)OC)cc1 > (1338) methyl 4-{[2-(ethylpropyl)quinazolin-4-yl]amino}benzoate > (1338) 5 > (1338) 4 > (1338) 4 > (1338) -5.17877721786499 > (1338) 4.98218774795532 > (1338) 2 > (1338) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.4100 -1.4700 0.0000 C 0 0 0 0 0 0 -0.4500 -0.9700 0.0000 C 0 0 0 0 0 0 -1.3100 -1.4900 0.0000 C 0 0 0 0 0 0 -1.3100 -2.4800 0.0000 C 0 0 0 0 0 0 -0.4500 -2.9900 0.0000 N 0 0 0 0 0 0 0.4300 -2.4800 0.0000 C 0 0 0 0 0 0 -2.1900 -2.9900 0.0000 C 0 0 0 0 0 0 -3.0500 -2.4800 0.0000 C 0 0 0 0 0 0 -3.0500 -1.4900 0.0000 C 0 0 0 0 0 0 -2.1900 -0.9900 0.0000 C 0 0 0 0 0 0 -3.9100 -0.9900 0.0000 O 0 0 0 0 0 0 -3.9100 0.0000 0.0000 C 0 0 0 0 0 0 -0.4500 0.0200 0.0000 N 0 0 0 0 0 0 -0.4600 1.0100 0.0000 C 0 0 0 0 0 0 0.4100 1.5100 0.0000 C 0 0 0 0 0 0 1.2600 1.0100 0.0000 C 0 0 0 0 0 0 2.1200 1.5100 0.0000 N 0 0 0 0 0 0 2.1200 2.5100 0.0000 C 0 0 0 0 0 0 1.2600 2.9900 0.0000 C 0 0 0 0 0 0 0.3900 2.5100 0.0000 C 0 0 0 0 0 0 1.2900 -0.9700 0.0000 C 0 0 0 0 0 0 1.2900 0.0300 0.0000 O 0 0 0 0 0 0 2.1500 -1.4700 0.0000 O 0 0 0 0 0 0 3.0300 -0.9600 0.0000 C 0 0 0 0 0 0 3.9100 -1.4500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 M END > (1339) ST029857 > (1339) C19H19N3O3 > (1339) 337.378265380859 > (1339) > (1339) 17 > (1339) C > (1339) 9 > (1339) MyriaScreenII > (1339) http://myriascreen.com/ > (1339) c1(c(c2cc(OC)ccc2nc1)NCc1cnccc1)C(=O)OCC > (1339) ethyl 6-methoxy-4-[(3-pyridylmethyl)amino]quinoline-3-carboxylate > (1339) 6 > (1339) 4 > (1339) 6 > (1339) -4.43946075439453 > (1339) 2.85042309761047 > (1339) 3 > (1339) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 1.9700 0.6800 0.0000 C 0 0 0 0 0 0 1.0200 1.0000 0.0000 C 0 0 0 0 0 0 0.2700 0.3400 0.0000 C 0 0 0 0 0 0 0.4700 -0.6400 0.0000 N 0 0 0 0 0 0 -0.2700 -1.3000 0.0000 C 0 0 0 0 0 0 -1.2200 -1.0000 0.0000 C 0 0 0 0 0 0 -2.0300 -1.5900 0.0000 O 0 0 0 0 0 0 -2.8400 -1.0000 0.0000 C 0 0 0 0 0 0 -2.5300 -0.0500 0.0000 C 0 0 0 0 0 0 -1.5300 -0.0500 0.0000 C 0 0 0 0 0 0 -0.0600 -2.2900 0.0000 O 0 0 0 0 0 0 -0.6800 0.6400 0.0000 C 0 0 0 0 0 0 -0.8900 1.6200 0.0000 C 0 0 0 0 0 0 -0.1500 2.2900 0.0000 C 0 0 0 0 0 0 0.8100 1.9800 0.0000 C 0 0 0 0 0 0 2.8300 0.3900 0.0000 F 0 0 0 0 0 0 2.8400 1.2300 0.0000 F 0 0 0 0 0 0 2.3300 -0.3000 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 3 2 0 2 15 1 0 3 4 1 0 3 12 1 0 4 5 1 0 5 6 1 0 5 11 2 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (1340) ST029880 > (1340) C12H8F3NO2 > (1340) 255.196273803711 > (1340) > (1340) 17 > (1340) D > (1340) 9 > (1340) MyriaScreenII > (1340) http://myriascreen.com/ > (1340) C(c1c(NC(c2occc2)=O)cccc1)(F)(F)F > (1340) 2-furyl-N-[2-(trifluoromethyl)phenyl]carboxamide > (1340) 3 > (1340) 4 > (1340) 1 > (1340) -3.54492568969727 > (1340) 2.44351816177368 > (1340) 2 > (1340) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 1.2400 1.3000 0.0000 C 0 0 0 0 0 0 0.2500 1.3000 0.0000 C 0 0 0 0 0 0 -0.2600 0.4400 0.0000 N 0 0 0 0 0 0 -1.2700 0.4400 0.0000 C 0 0 0 0 0 0 -1.7700 -0.4200 0.0000 C 0 0 0 0 0 0 -1.2600 -1.2900 0.0000 C 0 0 0 0 0 0 -0.2700 -1.2900 0.0000 C 0 0 0 0 0 0 -2.7600 -0.4300 0.0000 C 0 0 0 0 0 0 -3.2600 -1.2900 0.0000 C 0 0 0 0 0 0 -2.7600 -2.1600 0.0000 C 0 0 0 0 0 0 -1.7600 -2.1500 0.0000 C 0 0 0 0 0 0 -0.2600 2.1600 0.0000 O 0 0 0 0 0 0 1.7500 2.1800 0.0000 C 0 0 0 0 0 0 1.2300 3.0400 0.0000 Cl 0 0 0 0 0 0 2.7500 2.1700 0.0000 C 0 0 0 0 0 0 3.2600 1.3200 0.0000 C 0 0 0 0 0 0 2.7600 0.4500 0.0000 C 0 0 0 0 0 0 1.7600 0.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 18 2 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (1341) ST029888 > (1341) C15H22ClNO > (1341) 267.798522949219 > (1341) > (1341) 17 > (1341) E > (1341) 9 > (1341) MyriaScreenII > (1341) http://myriascreen.com/ > (1341) c1(C(NCC(CC)CCCC)=O)c(Cl)cccc1 > (1341) (2-chlorophenyl)-N-(2-ethylhexyl)carboxamide > (1341) 2 > (1341) 4 > (1341) 7 > (1341) -4.87954759597778 > (1341) 5.63873338699341 > (1341) 1 > (1341) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -1.0700 1.9700 0.0000 C 0 0 0 0 0 0 -0.7100 1.0700 0.0000 C 0 0 0 0 0 0 -1.3300 0.3000 0.0000 C 0 0 0 0 0 0 -1.6800 0.3500 0.0000 O 0 0 0 0 0 0 -0.9700 -0.6200 0.0000 O 0 0 0 0 0 0 -1.5800 -1.3800 0.0000 C 0 0 0 0 0 0 -2.4200 -1.9100 0.0000 C 0 0 0 0 0 0 0.2700 0.9100 0.0000 C 0 0 0 0 0 0 0.8900 1.6700 0.0000 N 0 0 0 0 0 0 0.5300 2.5900 0.0000 C 0 0 0 0 0 0 -0.4500 2.7300 0.0000 C 0 0 0 0 0 0 -0.8100 3.6500 0.0000 C 0 0 0 0 0 0 -0.1900 4.4200 0.0000 C 0 0 0 0 0 0 0.7900 4.2700 0.0000 C 0 0 0 0 0 0 1.1500 3.3500 0.0000 C 0 0 0 0 0 0 -0.5600 5.3600 0.0000 C 0 0 0 0 0 0 -2.0700 2.1400 0.0000 N 0 0 0 0 0 0 -2.7200 1.3700 0.0000 C 0 0 0 0 0 0 -2.3800 0.4200 0.0000 C 0 0 0 0 0 0 -3.0300 -0.3500 0.0000 C 0 0 0 0 0 0 -4.0400 -0.1700 0.0000 C 0 0 0 0 0 0 -4.6900 -0.9600 0.0000 C 0 0 0 0 0 0 -5.6900 -0.8000 0.0000 O 0 0 0 0 0 0 -6.0500 0.1400 0.0000 C 0 0 0 0 0 0 -7.0400 0.3000 0.0000 C 0 0 0 0 0 0 -7.4200 1.2500 0.0000 C 0 0 0 0 0 0 -6.7800 2.0300 0.0000 C 0 0 0 0 0 0 -5.7800 1.8800 0.0000 C 0 0 0 0 0 0 -5.4200 0.9300 0.0000 C 0 0 0 0 0 0 -4.3200 -1.9000 0.0000 O 0 0 0 0 0 0 -4.3800 0.7800 0.0000 C 0 0 0 0 0 0 -3.7300 1.5500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 11 1 0 1 17 1 0 2 3 1 0 2 8 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 17 18 1 0 18 19 1 0 18 32 2 0 19 20 2 0 20 21 1 0 21 22 1 0 21 31 2 0 22 23 1 0 22 30 2 0 23 24 1 0 24 25 1 0 24 29 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 31 32 1 0 M END > (1342) ST029922 > (1342) C26H28N2O4 > (1342) 432.519409179688 > (1342) > (1342) 17 > (1342) F > (1342) 9 > (1342) MyriaScreenII > (1342) http://myriascreen.com/ > (1342) c1(c(C(=O)OCC)cnc2c1cc(cc2)C)Nc1ccc(C(OC2CCCCC2)=O)cc1 > (1342) cyclohexyl 4-{[3-(ethoxycarbonyl)-6-methyl-4-quinolyl]amino}benzoate > (1342) 6 > (1342) 3 > (1342) 5 > (1342) -6.19414567947388 > (1342) 7.06902742385864 > (1342) 4 > (1342) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.1100 -1.2300 0.0000 C 0 0 0 0 0 0 0.8900 -1.2200 0.0000 C 0 0 0 0 0 0 1.3900 -0.3600 0.0000 N 0 0 0 0 0 0 1.8800 0.5100 0.0000 C 0 0 0 0 0 0 1.3700 1.3700 0.0000 C 0 0 0 0 0 0 0.3800 1.3700 0.0000 C 0 0 0 0 0 0 -0.1300 2.2300 0.0000 C 0 0 0 0 0 0 -0.1100 0.5000 0.0000 C 0 0 0 0 0 0 1.8700 2.2400 0.0000 C 0 0 0 0 0 0 2.8700 2.2500 0.0000 C 0 0 0 0 0 0 3.3800 1.3900 0.0000 C 0 0 0 0 0 0 2.8900 0.5200 0.0000 C 0 0 0 0 0 0 1.4000 -2.0900 0.0000 O 0 0 0 0 0 0 -0.7000 -0.4400 0.0000 O 0 0 0 0 0 0 -1.6500 -0.7600 0.0000 C 0 0 0 0 0 0 -1.6400 -1.7600 0.0000 C 0 0 0 0 0 0 -0.6800 -2.0600 0.0000 C 0 0 0 0 0 0 -2.4900 -2.2800 0.0000 C 0 0 0 0 0 0 -3.3700 -1.7800 0.0000 C 0 0 0 0 0 0 -3.3900 -0.7900 0.0000 C 0 0 0 0 0 0 -2.5300 -0.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 17 2 0 2 3 1 0 2 13 2 0 3 4 1 0 4 5 2 0 4 12 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 15 16 1 0 15 21 2 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (1343) ST030049 > (1343) C18H17NO2 > (1343) 279.338531494141 > (1343) > (1343) 17 > (1343) G > (1343) 9 > (1343) MyriaScreenII > (1343) http://myriascreen.com/ > (1343) c1(C(Nc2c(C(C)C)cccc2)=O)oc2ccccc2c1 > (1343) benzo[d]furan-2-yl-N-[2-(methylethyl)phenyl]carboxamide > (1343) 3 > (1343) 4 > (1343) 2 > (1343) -4.81646823883057 > (1343) 5.14298820495605 > (1343) 2 > (1343) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.3100 2.2400 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 N 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 O 0 0 0 0 0 0 2.1600 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2400 0.0000 C 0 0 0 0 0 0 0.4300 -1.7400 0.0000 C 0 0 0 0 0 0 0.4300 -2.7400 0.0000 C 0 0 0 0 0 0 1.2900 -3.2400 0.0000 C 0 0 0 0 0 0 2.1600 -2.7400 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 O 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 -1.3100 3.2400 0.0000 O 0 0 0 0 0 0 -2.1700 1.7300 0.0000 C 0 0 0 0 0 0 -3.0400 2.2300 0.0000 C 0 0 0 0 0 0 -3.9000 1.7300 0.0000 C 0 0 0 0 0 0 -3.9000 0.7300 0.0000 N 0 0 0 0 0 0 -3.0400 0.2300 0.0000 C 0 0 0 0 0 0 -2.1700 0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 19 1 0 2 3 1 0 3 4 2 0 3 17 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 16 1 0 7 8 1 0 7 15 2 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 16 17 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (1344) ST030215 > (1344) C19H20N2O3 > (1344) 324.379486083984 > (1344) > (1344) 17 > (1344) H > (1344) 9 > (1344) MyriaScreenII > (1344) http://myriascreen.com/ > (1344) C(Nc1ccc(C(OC2CCCCC2)=O)cc1)(=O)c1ccncc1 > (1344) cyclohexyl 4-(4-pyridylcarbonylamino)benzoate > (1344) 5 > (1344) 4 > (1344) 2 > (1344) -4.68558359146118 > (1344) 4.20138788223267 > (1344) 3 > (1344) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 3.4700 -0.9900 0.0000 N 0 0 0 0 0 0 2.6100 -0.4900 0.0000 C 0 0 0 0 0 0 2.6100 0.5100 0.0000 C 0 0 0 0 0 0 1.7400 1.0100 0.0000 C 0 0 0 0 0 0 0.8600 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.9900 0.0000 N 0 0 0 0 0 0 -0.8700 1.4900 0.0000 C 0 0 0 0 0 0 -0.8800 2.4900 0.0000 O 0 0 0 0 0 0 -1.7300 0.9900 0.0000 C 0 0 0 0 0 0 -2.6100 1.4800 0.0000 C 0 0 0 0 0 0 -3.4700 0.9800 0.0000 C 0 0 0 0 0 0 -3.4700 -0.0200 0.0000 C 0 0 0 0 0 0 -4.3400 -0.5200 0.0000 C 0 0 0 0 0 0 -5.2000 -0.0200 0.0000 C 0 0 0 0 0 0 -5.2000 0.9800 0.0000 C 0 0 0 0 0 0 -4.3400 1.4800 0.0000 C 0 0 0 0 0 0 0.8700 -0.4900 0.0000 C 0 0 0 0 0 0 1.7400 -0.9900 0.0000 C 0 0 0 0 0 0 3.4700 -1.9900 0.0000 C 0 0 0 0 0 0 4.3200 -2.4900 0.0000 C 0 0 0 0 0 0 5.2000 -2.0000 0.0000 C 0 0 0 0 0 0 5.2000 -1.0000 0.0000 C 0 0 0 0 0 0 4.3400 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 23 1 0 2 3 1 0 2 18 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 17 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (1345) ST030445 > (1345) C20H24N2O > (1345) 308.423431396484 > (1345) > (1345) 17 > (1345) A > (1345) 10 > (1345) MyriaScreenII > (1345) http://myriascreen.com/ > (1345) N1(c2ccc(NC(=O)CCc3ccccc3)cc2)CCCCC1 > (1345) 3-phenyl-N-(4-piperidylphenyl)propanamide > (1345) 3 > (1345) 4 > (1345) 2 > (1345) -5.10867357254028 > (1345) 5.46641635894775 > (1345) 1 > (1345) 1 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 0 0 0 0 0 0999 V2000 0.8800 -2.9900 0.0000 C 0 0 0 0 0 0 0.8800 -3.9800 0.0000 C 0 0 0 0 0 0 1.7400 -4.4900 0.0000 C 0 0 0 0 0 0 2.6000 -3.9800 0.0000 C 0 0 0 0 0 0 2.6000 -2.9900 0.0000 C 0 0 0 0 0 0 1.7400 -2.5000 0.0000 C 0 0 0 0 0 0 1.7400 -1.5000 0.0000 O 0 0 0 0 0 0 2.6000 -4.9800 0.0000 C 0 0 0 0 0 0 3.4600 -3.4900 0.0000 C 0 0 0 0 0 0 0.0100 -4.4900 0.0000 N 0 0 0 0 0 0 -0.8800 -3.9800 0.0000 C 0 0 0 0 0 0 -0.8800 -2.9900 0.0000 C 0 0 0 0 0 0 0.0100 -2.5000 0.0000 C 0 0 0 0 0 0 0.0100 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8800 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8800 0.0000 0.0000 C 0 0 0 0 0 0 0.0100 0.4900 0.0000 C 0 0 0 0 0 0 0.8800 0.0000 0.0000 C 0 0 0 0 0 0 0.8800 -1.0000 0.0000 C 0 0 0 0 0 0 0.0100 1.4800 0.0000 O 0 0 0 0 0 0 -0.8800 1.9900 0.0000 C 0 0 0 0 0 0 -0.8800 2.9800 0.0000 C 0 0 0 0 0 0 -1.7400 3.4800 0.0000 C 0 0 0 0 0 0 -1.7400 4.4700 0.0000 C 0 0 0 0 0 0 -0.8800 4.9800 0.0000 C 0 0 0 0 0 0 0.0100 4.4700 0.0000 C 0 0 0 0 0 0 0.0100 3.4800 0.0000 C 0 0 0 0 0 0 -2.6000 2.9800 0.0000 Cl 0 0 0 0 0 0 -1.7400 -2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.9900 0.0000 C 0 0 0 0 0 0 -2.6000 -3.9800 0.0000 C 0 0 0 0 0 0 -1.7400 -4.4900 0.0000 C 0 0 0 0 0 0 -3.4600 -3.4900 0.0000 C 0 0 0 0 0 0 -2.6000 -4.9800 0.0000 C 0 0 0 0 0 0 -1.7400 -1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 8 1 0 4 9 1 0 5 6 1 0 6 7 2 0 10 11 1 0 11 12 2 0 11 32 1 0 12 13 1 0 12 29 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 27 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 29 30 1 0 29 35 2 0 30 31 1 0 31 32 1 0 31 33 1 0 31 34 1 0 M END > (1346) ST030573 > (1346) C30H32ClNO3 > (1346) 490.041717529297 > (1346) > (1346) 17 > (1346) B > (1346) 10 > (1346) MyriaScreenII > (1346) http://myriascreen.com/ > (1346) C12=C(NC3=C(C1c1ccc(OCc4c(Cl)cccc4)cc1)C(CC(C)(C)C3)=O)CC(CC2=O)(C)C > (1346) 9-{4-[(2-chlorophenyl)methoxy]phenyl}-3,3,6,6-tetramethyl-2,3,4,5,6,7,9,10-oct ahydroacridine-1,8-dione > (1346) 4 > (1346) 3 > (1346) 2 > (1346) -6.77245426177979 > (1346) 8.30775833129883 > (1346) 3 > (1346) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 1.2500 1.3300 0.0000 C 0 0 0 0 0 0 1.2000 2.3200 0.0000 C 0 0 0 0 0 0 2.0300 2.8500 0.0000 O 0 0 0 0 0 0 0.3100 2.8000 0.0000 N 0 0 0 0 0 0 -0.5500 2.3200 0.0000 C 0 0 0 0 0 0 -0.5500 1.3200 0.0000 C 0 0 0 0 0 0 -1.4100 0.7900 0.0000 C 0 0 0 0 0 0 -2.2700 1.3200 0.0000 C 0 0 0 0 0 0 -2.2700 2.3200 0.0000 C 0 0 0 0 0 0 -1.4100 2.8000 0.0000 C 0 0 0 0 0 0 -3.1300 0.7900 0.0000 N 0 0 0 0 0 0 -3.9900 1.3200 0.0000 C 0 0 0 0 0 0 -4.8600 0.7900 0.0000 C 0 0 0 0 0 0 -4.8600 -0.2200 0.0000 O 0 0 0 0 0 0 -3.9900 -0.6900 0.0000 C 0 0 0 0 0 0 -3.1300 -0.2200 0.0000 C 0 0 0 0 0 0 0.5000 0.6600 0.0000 C 0 0 0 0 0 0 0.9500 -0.2800 0.0000 C 0 0 0 0 0 0 1.9500 -0.1200 0.0000 C 0 0 0 0 0 0 2.6700 -0.7900 0.0000 C 0 0 0 0 0 0 3.6300 -0.5000 0.0000 C 0 0 0 0 0 0 4.3800 -1.1700 0.0000 C 0 0 0 0 0 0 4.1500 -2.1800 0.0000 C 0 0 0 0 0 0 3.1800 -2.4600 0.0000 C 0 0 0 0 0 0 2.4500 -1.7800 0.0000 C 0 0 0 0 0 0 4.8600 -2.8500 0.0000 Cl 0 0 0 0 0 0 2.0800 0.8700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 27 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 27 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 23 26 1 0 24 25 1 0 M END > (1347) ST030592 > (1347) C21H19ClN2O3 > (1347) 382.846252441406 > (1347) > (1347) 17 > (1347) C > (1347) 10 > (1347) MyriaScreenII > (1347) http://myriascreen.com/ > (1347) c1(oc(c2ccc(cc2)Cl)cc1)C(Nc1ccc(N2CCOCC2)cc1)=O > (1347) [5-(4-chlorophenyl)(2-furyl)]-N-(4-morpholin-4-ylphenyl)carboxamide > (1347) 5 > (1347) 4 > (1347) 1 > (1347) -4.91398620605469 > (1347) 4.22338104248047 > (1347) 3 > (1347) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 1.3500 -0.7600 0.0000 C 0 0 0 0 0 0 2.1900 -1.2500 0.0000 N 0 0 0 0 0 0 2.1900 -2.2400 0.0000 C 0 0 0 0 0 0 3.0600 -2.7500 0.0000 C 0 0 0 0 0 0 3.0600 -3.7400 0.0000 C 0 0 0 0 0 0 1.3200 -2.7200 0.0000 C 0 0 0 0 0 0 0.4800 -1.2500 0.0000 O 0 0 0 0 0 0 1.3500 0.2500 0.0000 N 0 0 0 0 0 0 0.4800 0.7400 0.0000 C 0 0 0 0 0 0 0.4800 1.7600 0.0000 C 0 0 0 0 0 0 -0.3800 2.2700 0.0000 C 0 0 0 0 0 0 -1.2500 1.7600 0.0000 C 0 0 0 0 0 0 -2.1100 2.2400 0.0000 C 0 0 0 0 0 0 -2.1400 3.2300 0.0000 C 0 0 0 0 0 0 -3.0600 3.6900 0.0000 Cl 0 0 0 0 0 0 -1.2500 3.7400 0.0000 C 0 0 0 0 0 0 -0.3800 3.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 1 0 3 4 1 0 3 6 1 0 4 5 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 M END > (1348) ST030640 > (1348) C13H19ClN2O > (1348) 254.75944519043 > (1348) > (1348) 17 > (1348) D > (1348) 10 > (1348) MyriaScreenII > (1348) http://myriascreen.com/ > (1348) C(NC(CC)C)(=O)NCCc1ccc(Cl)cc1 > (1348) {[2-(4-chlorophenyl)ethyl]amino}-N-(methylpropyl)carboxamide > (1348) 3 > (1348) 4 > (1348) 4 > (1348) -4.45350313186646 > (1348) 4.86714601516724 > (1348) 1 > (1348) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.4100 -2.4800 0.0000 C 0 0 0 0 0 0 1.3000 -1.9800 0.0000 N 0 0 0 0 0 0 2.1600 -2.4900 0.0000 C 0 0 0 0 0 0 3.0300 -2.0200 0.0000 C 0 0 0 0 0 0 3.8900 -2.5300 0.0000 C 0 0 0 0 0 0 3.9100 -3.5400 0.0000 C 0 0 0 0 0 0 4.7700 -4.0600 0.0000 F 0 0 0 0 0 0 3.0100 -4.0000 0.0000 C 0 0 0 0 0 0 2.1400 -3.5100 0.0000 C 0 0 0 0 0 0 0.4100 -3.4800 0.0000 O 0 0 0 0 0 0 -0.4400 -1.9800 0.0000 N 0 0 0 0 0 0 -0.4400 -0.9700 0.0000 C 0 0 0 0 0 0 -1.3000 -0.4700 0.0000 C 0 0 0 0 0 0 -1.3000 0.5300 0.0000 C 0 0 0 0 0 0 -2.1500 1.0600 0.0000 C 0 0 0 0 0 0 -2.1500 2.0700 0.0000 C 0 0 0 0 0 0 -1.2700 2.5700 0.0000 C 0 0 0 0 0 0 -1.2800 3.4800 0.0000 Cl 0 0 0 0 0 0 -0.4100 2.0700 0.0000 C 0 0 0 0 0 0 -0.4400 1.0600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 1 0 3 9 2 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 M END > (1349) ST030675 > (1349) C15H14ClFN2O > (1349) 292.740142822266 > (1349) > (1349) 17 > (1349) E > (1349) 10 > (1349) MyriaScreenII > (1349) http://myriascreen.com/ > (1349) C(Nc1ccc(F)cc1)(=O)NCCc1ccc(cc1)Cl > (1349) {[2-(4-chlorophenyl)ethyl]amino}-N-(4-fluorophenyl)carboxamide > (1349) 3 > (1349) 4 > (1349) 2 > (1349) -4.65244007110596 > (1349) 5.1740288734436 > (1349) 1 > (1349) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.4100 -2.4800 0.0000 C 0 0 0 0 0 0 1.3000 -1.9800 0.0000 N 0 0 0 0 0 0 2.1600 -2.4900 0.0000 C 0 0 0 0 0 0 3.0300 -2.0200 0.0000 C 0 0 0 0 0 0 3.8900 -2.5300 0.0000 C 0 0 0 0 0 0 3.9100 -3.5400 0.0000 C 0 0 0 0 0 0 4.7700 -4.0600 0.0000 F 0 0 0 0 0 0 3.0100 -4.0000 0.0000 C 0 0 0 0 0 0 2.1400 -3.5100 0.0000 C 0 0 0 0 0 0 0.4100 -3.4800 0.0000 O 0 0 0 0 0 0 -0.4400 -1.9800 0.0000 N 0 0 0 0 0 0 -0.4400 -0.9700 0.0000 C 0 0 0 0 0 0 -1.3000 -0.4700 0.0000 C 0 0 0 0 0 0 -1.3000 0.5300 0.0000 C 0 0 0 0 0 0 -2.1500 1.0600 0.0000 C 0 0 0 0 0 0 -2.1500 2.0700 0.0000 C 0 0 0 0 0 0 -1.2700 2.5700 0.0000 C 0 0 0 0 0 0 -0.4100 2.0700 0.0000 C 0 0 0 0 0 0 -0.4400 1.0600 0.0000 C 0 0 0 0 0 0 -1.2800 3.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 1 0 3 9 2 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (1350) ST030676 > (1350) C16H17FN2O > (1350) 272.322265625 > (1350) > (1350) 17 > (1350) F > (1350) 10 > (1350) MyriaScreenII > (1350) http://myriascreen.com/ > (1350) C(Nc1ccc(cc1)F)(=O)NCCc1ccc(cc1)C > (1350) N-(4-fluorophenyl){[2-(4-methylphenyl)ethyl]amino}carboxamide > (1350) 3 > (1350) 4 > (1350) 2 > (1350) -4.61262178421021 > (1350) 5.0346212387085 > (1350) 1 > (1350) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 0.8600 -2.7500 0.0000 C 0 0 0 0 0 0 0.8900 -3.7700 0.0000 N 0 0 0 0 0 0 1.7900 -4.2300 0.0000 C 0 0 0 0 0 0 2.6400 -3.6700 0.0000 C 0 0 0 0 0 0 3.5100 -4.1200 0.0000 C 0 0 0 0 0 0 3.5400 -5.1400 0.0000 C 0 0 0 0 0 0 4.4400 -5.6000 0.0000 F 0 0 0 0 0 0 2.7100 -5.6800 0.0000 C 0 0 0 0 0 0 1.8300 -5.2200 0.0000 C 0 0 0 0 0 0 1.7100 -2.2500 0.0000 O 0 0 0 0 0 0 0.0000 -2.2600 0.0000 N 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8600 0.2300 0.0000 C 0 0 0 0 0 0 -1.7200 0.7500 0.0000 C 0 0 0 0 0 0 -1.7200 1.7400 0.0000 C 0 0 0 0 0 0 -0.8600 2.2300 0.0000 C 0 0 0 0 0 0 0.0000 1.7400 0.0000 C 0 0 0 0 0 0 0.0000 0.7200 0.0000 C 0 0 0 0 0 0 -0.8600 3.2400 0.0000 O 0 0 0 0 0 0 -1.7200 3.7300 0.0000 C 0 0 0 0 0 0 -2.6100 2.2600 0.0000 O 0 0 0 0 0 0 -3.4700 1.7800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 22 1 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 22 23 1 0 M END > (1351) ST030679 > (1351) C17H19FN2O3 > (1351) 318.347930908203 > (1351) > (1351) 17 > (1351) G > (1351) 10 > (1351) MyriaScreenII > (1351) http://myriascreen.com/ > (1351) C(Nc1ccc(F)cc1)(=O)NCCc1cc(OC)c(cc1)OC > (1351) {[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-(4-fluorophenyl)carboxamide > (1351) 5 > (1351) 4 > (1351) 5 > (1351) -4.51922559738159 > (1351) 4.27380514144897 > (1351) 3 > (1351) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 1.3600 1.6700 0.0000 C 0 0 0 0 0 0 0.4900 2.1900 0.0000 N 0 0 0 0 0 0 0.7100 3.1700 0.0000 C 0 0 0 0 0 0 1.7200 3.2800 0.0000 C 0 0 0 0 0 0 2.1500 2.3500 0.0000 S 0 0 0 0 0 0 0.0300 3.9000 0.0000 C 0 0 0 0 0 0 1.3600 0.6600 0.0000 N 0 0 0 0 0 0 0.4900 0.1400 0.0000 C 0 0 0 0 0 0 0.4900 -0.8900 0.0000 N 0 0 0 0 0 0 -0.4100 -1.4400 0.0000 C 0 0 0 0 0 0 -0.4100 -2.4500 0.0000 C 0 0 0 0 0 0 -1.2800 -2.9600 0.0000 C 0 0 0 0 0 0 -1.2100 -3.7700 0.0000 O 0 0 0 0 0 0 -0.3300 -3.9000 0.0000 C 0 0 0 0 0 0 -2.1500 -2.4500 0.0000 C 0 0 0 0 0 0 -2.1500 -1.4400 0.0000 C 0 0 0 0 0 0 -1.2800 -0.9200 0.0000 C 0 0 0 0 0 0 -0.3800 0.6600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 7 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 17 1 0 11 12 1 0 12 13 1 0 12 15 2 0 13 14 1 0 15 16 1 0 16 17 2 0 M END > (1352) ST030685 > (1352) C12H13N3O2S > (1352) 263.320251464844 > (1352) > (1352) 17 > (1352) H > (1352) 10 > (1352) MyriaScreenII > (1352) http://myriascreen.com/ > (1352) c1(nc(C)cs1)NC(Nc1cc(OC)ccc1)=O > (1352) [(3-methoxyphenyl)amino]-N-(4-methyl(1,3-thiazol-2-yl))carboxamide > (1352) 5 > (1352) 4 > (1352) 1 > (1352) -3.76642203330994 > (1352) 2.56212496757507 > (1352) 2 > (1352) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 1.3800 1.7000 0.0000 C 0 0 0 0 0 0 1.3800 0.6800 0.0000 N 0 0 0 0 0 0 0.5000 0.1600 0.0000 C 0 0 0 0 0 0 0.5000 -0.8900 0.0000 N 0 0 0 0 0 0 -0.4100 -1.4400 0.0000 C 0 0 0 0 0 0 -0.4100 -2.4600 0.0000 C 0 0 0 0 0 0 -1.3000 -2.9800 0.0000 C 0 0 0 0 0 0 -1.2300 -3.7400 0.0000 O 0 0 0 0 0 0 -0.3000 -4.0600 0.0000 C 0 0 0 0 0 0 -2.1800 -2.4600 0.0000 C 0 0 0 0 0 0 -2.1800 -1.4400 0.0000 C 0 0 0 0 0 0 -1.3000 -0.9200 0.0000 C 0 0 0 0 0 0 -0.3900 0.6800 0.0000 O 0 0 0 0 0 0 0.5000 2.2300 0.0000 N 0 0 0 0 0 0 0.7200 3.2200 0.0000 O 0 0 0 0 0 0 1.7400 3.3300 0.0000 C 0 0 0 0 0 0 2.1800 2.3900 0.0000 C 0 0 0 0 0 0 2.0100 4.0600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 17 1 0 2 3 1 0 3 4 1 0 3 13 2 0 4 5 1 0 5 6 2 0 5 12 1 0 6 7 1 0 7 8 1 0 7 10 2 0 8 9 1 0 10 11 1 0 11 12 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 M END > (1353) ST030693 > (1353) C12H13N3O3 > (1353) 247.253646850586 > (1353) > (1353) 17 > (1353) A > (1353) 11 > (1353) MyriaScreenII > (1353) http://myriascreen.com/ > (1353) c1(NC(Nc2cc(OC)ccc2)=O)noc(c1)C > (1353) [(3-methoxyphenyl)amino]-N-(5-methylisoxazol-3-yl)carboxamide > (1353) 6 > (1353) 4 > (1353) 1 > (1353) -3.60320162773132 > (1353) 2.37579798698425 > (1353) 3 > (1353) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 1.8300 0.2700 0.0000 N 0 0 0 0 0 0 1.8300 1.3000 0.0000 C 0 0 0 0 0 0 0.9300 1.8400 0.0000 C 0 0 0 0 0 0 0.0200 1.3000 0.0000 N 0 0 0 0 0 0 -0.8600 1.8400 0.0000 C 0 0 0 0 0 0 -1.7700 1.3200 0.0000 N 0 0 0 0 0 0 -1.8200 -0.0100 0.0000 C 0 0 0 0 0 0 -2.7200 -0.5300 0.0000 C 0 0 0 0 0 0 -2.7200 -1.5700 0.0000 C 0 0 0 0 0 0 -1.8200 -2.0700 0.0000 C 0 0 0 0 0 0 -1.8400 -2.7500 0.0000 C 0 0 0 0 0 0 -2.5100 -3.0700 0.0000 F 0 0 0 0 0 0 -1.8200 -3.3800 0.0000 F 0 0 0 0 0 0 -0.9100 -2.9400 0.0000 F 0 0 0 0 0 0 -0.9300 -1.5700 0.0000 C 0 0 0 0 0 0 -0.9300 -0.5300 0.0000 C 0 0 0 0 0 0 -0.8600 2.8700 0.0000 O 0 0 0 0 0 0 0.9300 2.8700 0.0000 C 0 0 0 0 0 0 1.8100 3.3800 0.0000 C 0 0 0 0 0 0 2.7000 2.8700 0.0000 C 0 0 0 0 0 0 2.7200 1.8400 0.0000 C 0 0 0 0 0 0 2.7200 -0.2400 0.0000 O 0 0 0 0 0 0 0.9300 -0.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 2 0 2 3 2 0 2 21 1 0 3 4 1 0 3 18 1 0 4 5 1 0 5 6 1 0 5 17 2 0 6 7 1 0 7 8 2 0 7 16 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 1 0 11 13 1 0 11 14 1 0 15 16 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M CHG 2 1 1 22 -1 M END > (1354) ST030702 > (1354) C14H10F3N3O3 > (1354) 325.247039794922 > (1354) > (1354) 17 > (1354) B > (1354) 11 > (1354) MyriaScreenII > (1354) http://myriascreen.com/ > (1354) [N+](c1c(NC(Nc2ccc(C(F)(F)F)cc2)=O)cccc1)([O-])=O > (1354) N-(2-nitrophenyl){[4-(trifluoromethyl)phenyl]amino}carboxamide > (1354) 6 > (1354) 4 > (1354) 0 > (1354) -4.25200748443604 > (1354) 4.04949760437012 > (1354) 3 > (1354) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 1.8300 0.2700 0.0000 N 0 0 0 0 0 0 1.8300 1.3000 0.0000 C 0 0 0 0 0 0 0.9300 1.8400 0.0000 C 0 0 0 0 0 0 0.0200 1.3000 0.0000 N 0 0 0 0 0 0 -0.8600 1.8400 0.0000 C 0 0 0 0 0 0 -1.7700 1.3200 0.0000 N 0 0 0 0 0 0 -1.8200 -0.0100 0.0000 C 0 0 0 0 0 0 -2.7200 -0.5300 0.0000 C 0 0 0 0 0 0 -2.7200 -1.5700 0.0000 C 0 0 0 0 0 0 -1.8200 -2.0700 0.0000 C 0 0 0 0 0 0 -1.8400 -2.7500 0.0000 C 0 0 0 0 0 0 -1.8200 -3.3800 0.0000 C 0 0 0 0 0 0 -0.9100 -2.9400 0.0000 C 0 0 0 0 0 0 -2.5100 -3.0700 0.0000 C 0 0 0 0 0 0 -0.9300 -1.5700 0.0000 C 0 0 0 0 0 0 -0.9300 -0.5300 0.0000 C 0 0 0 0 0 0 -0.8600 2.8700 0.0000 O 0 0 0 0 0 0 0.9300 2.8700 0.0000 C 0 0 0 0 0 0 1.8100 3.3800 0.0000 C 0 0 0 0 0 0 2.7000 2.8700 0.0000 C 0 0 0 0 0 0 2.7200 1.8400 0.0000 C 0 0 0 0 0 0 2.7200 -0.2400 0.0000 O 0 0 0 0 0 0 0.9300 -0.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 2 0 2 3 2 0 2 21 1 0 3 4 1 0 3 18 1 0 4 5 1 0 5 6 1 0 5 17 2 0 6 7 1 0 7 8 2 0 7 16 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 1 0 11 13 1 0 11 14 1 0 15 16 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M CHG 2 1 1 22 -1 M END > (1355) ST030705 > (1355) C17H19N3O3 > (1355) 313.356292724609 > (1355) > (1355) 17 > (1355) C > (1355) 11 > (1355) MyriaScreenII > (1355) http://myriascreen.com/ > (1355) [N+](c1c(NC(Nc2ccc(C(C)(C)C)cc2)=O)cccc1)([O-])=O > (1355) {[4-(tert-butyl)phenyl]amino}-N-(2-nitrophenyl)carboxamide > (1355) 6 > (1355) 4 > (1355) 0 > (1355) -4.91711139678955 > (1355) 5.50693082809448 > (1355) 3 > (1355) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.3700 -0.4400 0.0000 C 0 0 0 0 0 0 -1.4800 -1.0700 0.0000 N 0 0 0 0 0 0 -0.6100 -0.5800 0.0000 C 0 0 0 0 0 0 0.2500 -1.0900 0.0000 N 0 0 0 0 0 0 1.1200 -0.5800 0.0000 C 0 0 0 0 0 0 2.0000 -1.0900 0.0000 C 0 0 0 0 0 0 2.8500 -0.5800 0.0000 C 0 0 0 0 0 0 2.8400 0.4200 0.0000 C 0 0 0 0 0 0 1.9800 0.9200 0.0000 C 0 0 0 0 0 0 1.1200 0.4200 0.0000 C 0 0 0 0 0 0 3.6700 -0.9700 0.0000 C 0 0 0 0 0 0 -0.6100 0.4200 0.0000 O 0 0 0 0 0 0 -3.3600 -0.4400 0.0000 S 0 0 0 0 0 0 -3.6700 0.5400 0.0000 C 0 0 0 0 0 0 -2.8600 1.0900 0.0000 N 0 0 0 0 0 0 -2.0600 0.5400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 16 2 0 2 3 1 0 3 4 1 0 3 12 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (1356) ST030708 > (1356) C10H10N4OS > (1356) 234.281753540039 > (1356) > (1356) 17 > (1356) D > (1356) 11 > (1356) MyriaScreenII > (1356) http://myriascreen.com/ > (1356) c1(NC(Nc2cc(C)ccc2)=O)scnn1 > (1356) [(3-methylphenyl)amino]-N-(1,3,4-thiadiazol-2-yl)carboxamide > (1356) 5 > (1356) 4 > (1356) 0 > (1356) -3.42617845535278 > (1356) 1.92754721641541 > (1356) 1 > (1356) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -0.0500 1.5800 0.0000 C 0 0 0 0 0 0 -0.0500 2.5500 0.0000 N 0 0 0 0 0 0 -0.9100 3.0700 0.0000 C 0 0 0 0 0 0 -1.4200 2.1800 0.0000 C 0 0 0 0 0 0 -0.3900 3.9300 0.0000 C 0 0 0 0 0 0 -1.7900 3.5800 0.0000 C 0 0 0 0 0 0 0.8100 1.0700 0.0000 N 0 0 0 0 0 0 0.8100 0.0700 0.0000 C 0 0 0 0 0 0 1.6700 -0.4600 0.0000 C 0 0 0 0 0 0 1.6700 -1.4400 0.0000 C 0 0 0 0 0 0 0.7900 -1.9300 0.0000 C 0 0 0 0 0 0 0.7900 -2.9300 0.0000 C 0 0 0 0 0 0 1.7900 -2.9300 0.0000 C 0 0 0 0 0 0 0.7900 -3.9300 0.0000 C 0 0 0 0 0 0 -0.2100 -2.9300 0.0000 C 0 0 0 0 0 0 -0.0700 -1.4400 0.0000 C 0 0 0 0 0 0 -0.0500 -0.4400 0.0000 C 0 0 0 0 0 0 -0.9300 1.0900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 18 2 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 2 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 1 0 M END > (1357) ST030738 > (1357) C15H24N2O > (1357) 248.368438720703 > (1357) > (1357) 17 > (1357) E > (1357) 11 > (1357) MyriaScreenII > (1357) http://myriascreen.com/ > (1357) C(NC(C)(C)C)(Nc1ccc(C(C)(C)C)cc1)=O > (1357) N-(tert-butyl){[4-(tert-butyl)phenyl]amino}carboxamide > (1357) 3 > (1357) 4 > (1357) 0 > (1357) -4.73149013519287 > (1357) 5.51590156555176 > (1357) 1 > (1357) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 5.2600 -0.3300 0.0000 S 0 0 0 0 0 0 4.4300 -0.8600 0.0000 C 0 0 0 0 0 0 4.6900 -1.8300 0.0000 C 0 0 0 0 0 0 5.6500 -1.9000 0.0000 C 0 0 0 0 0 0 6.0200 -0.9800 0.0000 C 0 0 0 0 0 0 3.5300 -0.3800 0.0000 C 0 0 0 0 0 0 2.7100 -0.9100 0.0000 C 0 0 0 0 0 0 1.8100 -0.4500 0.0000 C 0 0 0 0 0 0 0.9800 -0.9800 0.0000 C 0 0 0 0 0 0 0.1000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0600 0.5000 0.0000 O 0 0 0 0 0 0 -0.7500 -1.0200 0.0000 N 0 0 0 0 0 0 -1.6200 -0.5600 0.0000 C 0 0 0 0 0 0 -2.5000 -1.0900 0.0000 C 0 0 0 0 0 0 -3.4000 -0.6100 0.0000 C 0 0 0 0 0 0 -4.2700 -1.1200 0.0000 C 0 0 0 0 0 0 -5.1500 -0.6100 0.0000 C 0 0 0 0 0 0 -5.1500 0.3800 0.0000 C 0 0 0 0 0 0 -4.2700 0.8900 0.0000 C 0 0 0 0 0 0 -3.4000 0.3800 0.0000 C 0 0 0 0 0 0 -6.0200 0.9100 0.0000 O 0 0 0 0 0 0 -6.0200 1.9000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 21 22 1 0 M END > (1358) ST030742 > (1358) C18H23NO2S > (1358) 317.4521484375 > (1358) > (1358) 17 > (1358) F > (1358) 11 > (1358) MyriaScreenII > (1358) http://myriascreen.com/ > (1358) s1c(ccc1)CCCCC(=O)NCCc1ccc(OC)cc1 > (1358) N-[2-(4-methoxyphenyl)ethyl]-5-(2-thienyl)pentanamide > (1358) 3 > (1358) 4 > (1358) 7 > (1358) -4.81975603103638 > (1358) 4.51766061782837 > (1358) 2 > (1358) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 3.4000 -3.6400 0.0000 S 0 0 0 0 0 0 2.6700 -2.9800 0.0000 C 0 0 0 0 0 0 1.7900 -3.4600 0.0000 C 0 0 0 0 0 0 2.0000 -4.4500 0.0000 C 0 0 0 0 0 0 2.9700 -4.5400 0.0000 C 0 0 0 0 0 0 2.6700 -1.9700 0.0000 C 0 0 0 0 0 0 1.7900 -1.4800 0.0000 C 0 0 0 0 0 0 1.7900 -0.4700 0.0000 C 0 0 0 0 0 0 0.9200 0.0100 0.0000 C 0 0 0 0 0 0 0.9400 1.0000 0.0000 C 0 0 0 0 0 0 0.0700 1.5100 0.0000 N 0 0 0 0 0 0 0.0700 2.5200 0.0000 C 0 0 0 0 0 0 -0.8000 3.0200 0.0000 C 0 0 0 0 0 0 -0.8000 4.0300 0.0000 C 0 0 0 0 0 0 -1.6600 4.5200 0.0000 C 0 0 0 0 0 0 -2.5300 4.0300 0.0000 C 0 0 0 0 0 0 -2.5300 3.0200 0.0000 C 0 0 0 0 0 0 -1.6600 2.5400 0.0000 C 0 0 0 0 0 0 -3.4000 4.5400 0.0000 C 0 0 0 0 0 0 1.8200 1.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 20 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (1359) ST030745 > (1359) C17H21NOS > (1359) 287.425872802734 > (1359) > (1359) 17 > (1359) G > (1359) 11 > (1359) MyriaScreenII > (1359) http://myriascreen.com/ > (1359) s1c(ccc1)CCCCC(NCc1ccc(C)cc1)=O > (1359) N-[(4-methylphenyl)methyl]-5-(2-thienyl)pentanamide > (1359) 2 > (1359) 4 > (1359) 6 > (1359) -4.77199745178223 > (1359) 4.7789306640625 > (1359) 1 > (1359) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.5000 -2.9300 0.0000 S 0 0 0 0 0 0 -0.2100 -2.2200 0.0000 C 0 0 0 0 0 0 -1.1100 -2.6800 0.0000 C 0 0 0 0 0 0 -0.9400 -3.6600 0.0000 C 0 0 0 0 0 0 0.0400 -3.8000 0.0000 C 0 0 0 0 0 0 -0.1600 -1.2200 0.0000 C 0 0 0 0 0 0 0.7200 -0.7600 0.0000 C 0 0 0 0 0 0 0.7700 0.2400 0.0000 C 0 0 0 0 0 0 1.6700 0.7100 0.0000 C 0 0 0 0 0 0 1.7200 1.7100 0.0000 C 0 0 0 0 0 0 0.8700 2.2400 0.0000 N 0 0 0 0 0 0 -0.0100 1.7600 0.0000 C 0 0 0 0 0 0 -0.8900 2.2900 0.0000 C 0 0 0 0 0 0 -0.8900 3.2900 0.0000 C 0 0 0 0 0 0 0.0100 3.8000 0.0000 Cl 0 0 0 0 0 0 -1.7400 3.8000 0.0000 C 0 0 0 0 0 0 -2.6000 3.2900 0.0000 C 0 0 0 0 0 0 -2.6000 2.3200 0.0000 C 0 0 0 0 0 0 -1.7400 1.8000 0.0000 C 0 0 0 0 0 0 2.6000 2.1500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 20 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 19 1 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (1360) ST030746 > (1360) C16H18ClNOS > (1360) 307.84375 > (1360) > (1360) 17 > (1360) H > (1360) 11 > (1360) MyriaScreenII > (1360) http://myriascreen.com/ > (1360) s1c(ccc1)CCCCC(NCc1c(Cl)cccc1)=O > (1360) N-[(2-chlorophenyl)methyl]-5-(2-thienyl)pentanamide > (1360) 2 > (1360) 4 > (1360) 7 > (1360) -4.7612566947937 > (1360) 4.7436990737915 > (1360) 1 > (1360) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -1.6600 0.5100 0.0000 C 0 0 0 0 0 0 -1.6600 1.5000 0.0000 C 0 0 0 0 0 0 -2.5300 2.0100 0.0000 C 0 0 0 0 0 0 -3.3900 1.5000 0.0000 N 0 0 0 0 0 0 -3.4000 0.5100 0.0000 C 0 0 0 0 0 0 -2.5300 0.0100 0.0000 N 0 0 0 0 0 0 -4.2500 0.0100 0.0000 C 0 0 0 0 0 0 -5.1200 0.5100 0.0000 C 0 0 0 0 0 0 -5.1200 1.5000 0.0000 C 0 0 0 0 0 0 -4.2500 2.0200 0.0000 C 0 0 0 0 0 0 -4.2500 -0.9900 0.0000 C 0 0 0 0 0 0 -2.5200 3.0200 0.0000 O 0 0 0 0 0 0 -0.7900 2.0000 0.0000 C 0 0 0 0 0 0 0.0700 1.4900 0.0000 C 0 0 0 0 0 0 0.0700 0.4900 0.0000 C 0 0 0 0 0 0 -0.8100 0.0100 0.0000 N 0 0 0 0 0 0 -0.8100 -1.0000 0.0000 C 0 0 0 0 0 0 0.0600 -1.5000 0.0000 C 0 0 0 0 0 0 0.0600 -2.5100 0.0000 O 0 0 0 0 0 0 0.9200 -3.0200 0.0000 C 0 0 0 0 0 0 0.9300 -0.0100 0.0000 N 0 0 0 0 0 0 0.9500 1.9900 0.0000 C 0 0 0 0 0 0 1.8100 1.4900 0.0000 N 0 0 0 0 0 0 2.6800 1.9900 0.0000 C 0 0 0 0 0 0 3.5400 1.4800 0.0000 C 0 0 0 0 0 0 3.6400 0.4900 0.0000 O 0 0 0 0 0 0 4.6200 0.2800 0.0000 C 0 0 0 0 0 0 5.1200 1.1500 0.0000 C 0 0 0 0 0 0 4.4500 1.8900 0.0000 C 0 0 0 0 0 0 0.9500 2.9900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 22 1 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 22 23 1 0 22 30 2 0 23 24 1 0 24 25 1 0 25 26 1 0 25 29 2 0 26 27 1 0 27 28 2 0 28 29 1 0 M END > (1361) L424579 > (1361) C21H21N5O4 > (1361) 407.429046630859 > (1361) > (1361) 18 > (1361) A > (1361) 2 > (1361) MyriaScreenII > (1361) http://myriascreen.com/ > (1361) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CCOC)=N)C(NCc1occc1)=O > (1361) N-(2-furylmethyl)[2-imino-1-(2-methoxyethyl)-10-methyl-5-oxo(1,6-dihydropyridi no[2,3-d]pyridino[1,2-a]pyrimidin-3-yl)]carboxamide > (1361) 9 > (1361) 4 > (1361) 6 > (1361) -4.18543148040771 > (1361) 1.4159791469574 > (1361) 4 > (1361) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -1.2400 0.4200 0.0000 C 0 0 0 0 0 0 -1.2400 1.4200 0.0000 C 0 0 0 0 0 0 -2.1000 1.9200 0.0000 C 0 0 0 0 0 0 -2.9600 1.4200 0.0000 N 0 0 0 0 0 0 -2.9700 0.4200 0.0000 C 0 0 0 0 0 0 -2.1000 -0.0800 0.0000 N 0 0 0 0 0 0 -3.8300 -0.0800 0.0000 C 0 0 0 0 0 0 -4.6900 0.4200 0.0000 C 0 0 0 0 0 0 -4.6900 1.4200 0.0000 C 0 0 0 0 0 0 -3.8300 1.9300 0.0000 C 0 0 0 0 0 0 -3.8200 -1.0700 0.0000 C 0 0 0 0 0 0 -2.1000 2.9300 0.0000 O 0 0 0 0 0 0 -0.3700 1.9200 0.0000 C 0 0 0 0 0 0 0.5000 1.4100 0.0000 C 0 0 0 0 0 0 0.5000 0.4100 0.0000 C 0 0 0 0 0 0 -0.3800 -0.0800 0.0000 N 0 0 0 0 0 0 -0.3800 -1.0800 0.0000 C 0 0 0 0 0 0 0.4900 -1.5900 0.0000 C 0 0 0 0 0 0 0.4800 -2.5900 0.0000 O 0 0 0 0 0 0 1.3500 -3.1000 0.0000 C 0 0 0 0 0 0 1.3600 -0.0900 0.0000 N 0 0 0 0 0 0 1.3700 1.9100 0.0000 C 0 0 0 0 0 0 2.2400 1.4100 0.0000 N 0 0 0 0 0 0 3.1000 1.9000 0.0000 C 0 0 0 0 0 0 4.0200 1.5000 0.0000 C 0 0 0 0 0 0 4.6900 2.2400 0.0000 C 0 0 0 0 0 0 4.1900 3.1000 0.0000 C 0 0 0 0 0 0 3.2100 2.8900 0.0000 C 0 0 0 0 0 0 1.3800 2.9100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 22 1 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 22 23 1 0 22 29 2 0 23 24 1 0 24 25 1 0 24 28 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (1362) L424609 > (1362) C21H25N5O3 > (1362) 395.461395263672 > (1362) > (1362) 18 > (1362) B > (1362) 2 > (1362) MyriaScreenII > (1362) http://myriascreen.com/ > (1362) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CCOC)=N)C(NC1CCCC1)=O > (1362) N-cyclopentyl[2-imino-1-(2-methoxyethyl)-10-methyl-5-oxo(1,6-dihydropyridino[2 ,3-d]pyridino[1,2-a]pyrimidin-3-yl)]carboxamide > (1362) 8 > (1362) 4 > (1362) 5 > (1362) -4.33133268356323 > (1362) 1.99076390266418 > (1362) 3 > (1362) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.7400 -0.5800 0.0000 C 0 0 0 0 0 0 0.7400 0.4200 0.0000 C 0 0 0 0 0 0 1.6900 0.7300 0.0000 N 0 0 0 0 0 0 2.2900 -0.0700 0.0000 C 0 0 0 0 0 0 1.7000 -0.8800 0.0000 S 0 0 0 0 0 0 3.2900 -0.0700 0.0000 S 0 0 0 0 0 0 1.9900 1.6900 0.0000 C 0 0 0 0 0 0 2.9700 1.9000 0.0000 C 0 0 0 0 0 0 3.2700 2.8600 0.0000 C 0 0 0 0 0 0 -0.0700 1.0100 0.0000 N 0 0 0 0 0 0 -0.0600 -1.1700 0.0000 C 0 0 0 0 0 0 0.0500 -2.1600 0.0000 N 0 0 0 0 0 0 -0.7600 -2.7500 0.0000 C 0 0 0 0 0 0 -1.6800 -2.3500 0.0000 C 0 0 0 0 0 0 -2.5500 -2.8600 0.0000 O 0 0 0 0 0 0 -3.2900 -2.1900 0.0000 C 0 0 0 0 0 0 -2.8800 -1.2800 0.0000 C 0 0 0 0 0 0 -1.8800 -1.3700 0.0000 C 0 0 0 0 0 0 -0.9700 -0.7700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 1 0 8 9 2 0 11 12 1 0 11 19 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (1363) L425702 > (1363) C12H13N3O2S2 > (1363) 295.38623046875 > (1363) > (1363) 18 > (1363) C > (1363) 2 > (1363) MyriaScreenII > (1363) http://myriascreen.com/ > (1363) c1(c(n(CC=C)c(s1)=S)N)C(NCc1occc1)=O > (1363) (4-amino-3-prop-2-enyl-2-thioxo(1,3-thiazolin-5-yl))-N-(2-furylmethyl)carboxam ide > (1363) 5 > (1363) 4 > (1363) 5 > (1363) -3.66440939903259 > (1363) 1.79817497730255 > (1363) 2 > (1363) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 1.1200 0.7100 0.0000 C 0 0 0 0 0 0 2.1300 0.7300 0.0000 N 0 0 0 0 0 0 2.4600 -0.2200 0.0000 C 0 0 0 0 0 0 1.6500 -0.8200 0.0000 S 0 0 0 0 0 0 3.4100 -0.5100 0.0000 S 0 0 0 0 0 0 2.7000 1.5500 0.0000 C 0 0 0 0 0 0 3.7000 1.4700 0.0000 C 0 0 0 0 0 0 0.5300 1.5100 0.0000 N 0 0 0 0 0 0 -0.1100 -0.5700 0.0000 C 0 0 0 0 0 0 -0.8700 0.1000 0.0000 N 0 0 0 0 0 0 -1.8200 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5600 0.4300 0.0000 C 0 0 0 0 0 0 -3.5000 0.1100 0.0000 C 0 0 0 0 0 0 -3.7000 -0.8700 0.0000 C 0 0 0 0 0 0 -2.9500 -1.5300 0.0000 C 0 0 0 0 0 0 -2.0000 -1.2100 0.0000 C 0 0 0 0 0 0 -0.3000 -1.5500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (1364) L425907 > (1364) C12H19N3OS2 > (1364) 285.434478759766 > (1364) > (1364) 18 > (1364) D > (1364) 2 > (1364) MyriaScreenII > (1364) http://myriascreen.com/ > (1364) c1(c(n(CC)c(s1)=S)N)C(NC1CCCCC1)=O > (1364) (4-amino-3-ethyl-2-thioxo(1,3-thiazolin-5-yl))-N-cyclohexylcarboxamide > (1364) 4 > (1364) 4 > (1364) 3 > (1364) -3.88047909736633 > (1364) 2.56752824783325 > (1364) 1 > (1364) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 0.4800 -0.3500 0.0000 C 0 0 0 0 0 0 0.7800 0.6000 0.0000 C 0 0 0 0 0 0 0.1900 1.4100 0.0000 C 0 0 0 0 0 0 0.7700 2.2200 0.0000 N 0 0 0 0 0 0 1.7200 1.9100 0.0000 C 0 0 0 0 0 0 1.7300 0.9200 0.0000 S 0 0 0 0 0 0 2.5200 2.5100 0.0000 S 0 0 0 0 0 0 0.4500 3.1700 0.0000 C 0 0 0 0 0 0 -0.5200 3.3700 0.0000 C 0 0 0 0 0 0 -1.2600 2.6900 0.0000 O 0 0 0 0 0 0 -2.1200 3.1900 0.0000 C 0 0 0 0 0 0 -1.9300 4.1600 0.0000 C 0 0 0 0 0 0 -0.9300 4.2800 0.0000 C 0 0 0 0 0 0 -0.8100 1.4000 0.0000 O 0 0 0 0 0 0 1.0700 -1.1600 0.0000 C 0 0 0 0 0 0 0.4900 -1.9800 0.0000 N 0 0 0 0 0 0 -0.4700 -1.6700 0.0000 C 0 0 0 0 0 0 -0.4700 -0.6700 0.0000 C 0 0 0 0 0 0 -1.3400 -0.1700 0.0000 C 0 0 0 0 0 0 -2.2000 -0.6700 0.0000 C 0 0 0 0 0 0 -2.2000 -1.6700 0.0000 C 0 0 0 0 0 0 -1.3400 -2.1700 0.0000 C 0 0 0 0 0 0 -3.0700 -0.1700 0.0000 Br 0 0 0 0 0 0 0.8000 -2.9300 0.0000 C 0 0 0 0 0 0 1.7800 -3.1300 0.0000 C 0 0 0 0 0 0 2.0900 -4.0800 0.0000 C 0 0 0 0 0 0 3.0700 -4.2800 0.0000 C 0 0 0 0 0 0 2.0700 -1.1500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 18 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 14 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 1 0 15 28 2 0 16 17 1 0 16 24 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (1365) L426326 > (1365) C20H17BrN2O3S2 > (1365) 477.402648925781 > (1365) > (1365) 18 > (1365) E > (1365) 2 > (1365) MyriaScreenII > (1365) http://myriascreen.com/ > (1365) C1(=C2\C(N(Cc3occc3)C(S2)=S)=O)/C(N(CCCC)c2c1cc(cc2)Br)=O > (1365) 5-(5-bromo-1-butyl-2-oxobenzo[d]azolidin-3-ylidene)-3-(2-furylmethyl)-2-thioxo -1,3-thiazolidin-4-one > (1365) 5 > (1365) 4 > (1365) 5 > (1365) -5.46920776367188 > (1365) 5.0494966506958 > (1365) 3 > (1365) 0 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.0100 0.0000 C 0 0 0 0 0 0 -2.1700 1.0100 0.0000 C 0 0 0 0 0 0 -3.0400 1.5100 0.0000 C 0 0 0 0 0 0 -3.9000 1.0100 0.0000 N 0 0 0 0 0 0 -3.9100 0.0100 0.0000 C 0 0 0 0 0 0 -3.0500 -0.4900 0.0000 N 0 0 0 0 0 0 -4.7700 -0.4800 0.0000 C 0 0 0 0 0 0 -5.6300 0.0100 0.0000 C 0 0 0 0 0 0 -5.6300 1.0100 0.0000 C 0 0 0 0 0 0 -4.7700 1.5200 0.0000 C 0 0 0 0 0 0 -4.7600 -1.4800 0.0000 C 0 0 0 0 0 0 -3.0300 2.5200 0.0000 O 0 0 0 0 0 0 -1.3100 1.5100 0.0000 C 0 0 0 0 0 0 -0.4400 1.0000 0.0000 C 0 0 0 0 0 0 -0.4600 0.0100 0.0000 C 0 0 0 0 0 0 -1.3200 -0.4900 0.0000 N 0 0 0 0 0 0 -1.3200 -1.4900 0.0000 C 0 0 0 0 0 0 -2.2000 -1.9800 0.0000 C 0 0 0 0 0 0 -2.2000 -2.9800 0.0000 C 0 0 0 0 0 0 0.4100 -0.5000 0.0000 N 0 0 0 0 0 0 0.4200 1.5000 0.0000 C 0 0 0 0 0 0 0.4200 2.5000 0.0000 O 0 0 0 0 0 0 1.2900 0.9900 0.0000 N 0 0 0 0 0 0 2.1500 1.4900 0.0000 C 0 0 0 0 0 0 3.0200 0.9800 0.0000 C 0 0 0 0 0 0 3.8900 1.4800 0.0000 N 0 0 0 0 0 0 3.8900 2.4800 0.0000 C 0 0 0 0 0 0 4.7600 2.9800 0.0000 C 0 0 0 0 0 0 5.6300 2.4600 0.0000 O 0 0 0 0 0 0 5.6200 1.4600 0.0000 C 0 0 0 0 0 0 4.7600 0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 17 18 1 0 18 19 2 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 31 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 M END > (1366) L426733 > (1366) C22H26N6O3 > (1366) 422.487091064453 > (1366) > (1366) 18 > (1366) F > (1366) 2 > (1366) MyriaScreenII > (1366) http://myriascreen.com/ > (1366) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CC=C)=N)C(=O)NCCN1CCOCC1 > (1366) (2-imino-10-methyl-5-oxo-1-prop-2-enyl(1,6-dihydropyridino[2,3-d]pyridino[1,2- a]pyrimidin-3-yl))-N-(2-morpholin-4-ylethyl)carboxamide > (1366) 9 > (1366) 4 > (1366) 5 > (1366) -4.16412305831909 > (1366) 0.871805608272552 > (1366) 3 > (1366) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.4900 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 N 0 0 0 0 0 0 -2.6100 0.5000 0.0000 C 0 0 0 0 0 0 -1.7400 0.0000 0.0000 N 0 0 0 0 0 0 -3.4700 0.0100 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 1.5000 0.0000 C 0 0 0 0 0 0 -3.4700 2.0100 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 3.0000 0.0000 O 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0.8600 1.4900 0.0000 C 0 0 0 0 0 0 0.8600 0.4900 0.0000 C 0 0 0 0 0 0 -0.0100 0.0000 0.0000 N 0 0 0 0 0 0 -0.0200 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8900 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8900 -2.5000 0.0000 O 0 0 0 0 0 0 -0.0300 -3.0000 0.0000 C 0 0 0 0 0 0 1.7200 -0.0200 0.0000 N 0 0 0 0 0 0 1.7200 1.9900 0.0000 C 0 0 0 0 0 0 1.7300 2.9800 0.0000 O 0 0 0 0 0 0 2.5900 1.4800 0.0000 N 0 0 0 0 0 0 3.4600 1.9800 0.0000 C 0 0 0 0 0 0 4.3300 1.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 22 1 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 M END > (1367) L426741 > (1367) C18H21N5O3 > (1367) 355.396636962891 > (1367) > (1367) 18 > (1367) G > (1367) 2 > (1367) MyriaScreenII > (1367) http://myriascreen.com/ > (1367) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CCOC)=N)C(=O)NCC > (1367) N-ethyl[2-imino-1-(2-methoxyethyl)-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]p yridino[1,2-a]pyrimidin-3-yl)]carboxamide > (1367) 8 > (1367) 4 > (1367) 5 > (1367) -3.75168418884277 > (1367) 0.709786057472229 > (1367) 3 > (1367) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -1.2300 0.1600 0.0000 C 0 0 0 0 0 0 -1.2300 1.1600 0.0000 C 0 0 0 0 0 0 -2.0900 1.6700 0.0000 C 0 0 0 0 0 0 -2.9500 1.1700 0.0000 N 0 0 0 0 0 0 -2.9600 0.1600 0.0000 C 0 0 0 0 0 0 -2.0900 -0.3400 0.0000 N 0 0 0 0 0 0 -3.8200 -0.3300 0.0000 C 0 0 0 0 0 0 -4.6800 0.1600 0.0000 C 0 0 0 0 0 0 -4.6800 1.1700 0.0000 C 0 0 0 0 0 0 -3.8200 1.6700 0.0000 C 0 0 0 0 0 0 -3.8200 -1.3400 0.0000 C 0 0 0 0 0 0 -2.0800 2.6700 0.0000 O 0 0 0 0 0 0 -0.3500 1.6700 0.0000 C 0 0 0 0 0 0 0.5100 1.1500 0.0000 C 0 0 0 0 0 0 0.5100 0.1500 0.0000 C 0 0 0 0 0 0 -0.3700 -0.3400 0.0000 N 0 0 0 0 0 0 -0.3700 -1.3400 0.0000 C 0 0 0 0 0 0 -1.2300 -1.8400 0.0000 C 0 0 0 0 0 0 -1.2500 -2.8400 0.0000 C 0 0 0 0 0 0 1.3700 -0.3600 0.0000 N 0 0 0 0 0 0 1.3800 1.6500 0.0000 C 0 0 0 0 0 0 2.2400 1.1500 0.0000 N 0 0 0 0 0 0 3.1100 1.6400 0.0000 C 0 0 0 0 0 0 4.0200 1.2300 0.0000 C 0 0 0 0 0 0 4.6800 1.9700 0.0000 C 0 0 0 0 0 0 4.1800 2.8400 0.0000 C 0 0 0 0 0 0 3.2100 2.6300 0.0000 C 0 0 0 0 0 0 1.3900 2.6500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 17 18 1 0 18 19 2 0 21 22 1 0 21 28 2 0 22 23 1 0 23 24 1 0 23 27 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (1368) L426822 > (1368) C21H23N5O2 > (1368) 377.446105957031 > (1368) > (1368) 18 > (1368) H > (1368) 2 > (1368) MyriaScreenII > (1368) http://myriascreen.com/ > (1368) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CC=C)=N)C(NC1CCCC1)=O > (1368) N-cyclopentyl(2-imino-10-methyl-5-oxo-1-prop-2-enyl(1,6-dihydropyridino[2,3-d] pyridino[1,2-a]pyrimidin-3-yl))carboxamide > (1368) 7 > (1368) 4 > (1368) 4 > (1368) -4.6122612953186 > (1368) 3.14832782745361 > (1368) 2 > (1368) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.1500 -0.1600 0.0000 C 0 0 0 0 0 0 0.4600 0.7900 0.0000 C 0 0 0 0 0 0 -0.1300 1.5900 0.0000 C 0 0 0 0 0 0 0.4600 2.4100 0.0000 N 0 0 0 0 0 0 1.4100 2.0900 0.0000 C 0 0 0 0 0 0 1.4100 1.0900 0.0000 S 0 0 0 0 0 0 2.2100 2.6800 0.0000 S 0 0 0 0 0 0 0.1400 3.3500 0.0000 C 0 0 0 0 0 0 0.8100 4.1000 0.0000 C 0 0 0 0 0 0 1.7900 3.8900 0.0000 C 0 0 0 0 0 0 -1.1300 1.5900 0.0000 O 0 0 0 0 0 0 0.7400 -0.9700 0.0000 C 0 0 0 0 0 0 0.1500 -1.7800 0.0000 N 0 0 0 0 0 0 -0.8000 -1.4700 0.0000 C 0 0 0 0 0 0 -0.8000 -0.4700 0.0000 C 0 0 0 0 0 0 -1.6700 0.0300 0.0000 C 0 0 0 0 0 0 -2.5300 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5300 -1.4800 0.0000 C 0 0 0 0 0 0 -1.6700 -1.9800 0.0000 C 0 0 0 0 0 0 -3.3900 0.0200 0.0000 Br 0 0 0 0 0 0 0.4600 -2.7300 0.0000 C 0 0 0 0 0 0 1.4400 -2.9300 0.0000 C 0 0 0 0 0 0 1.7400 -3.8900 0.0000 C 0 0 0 0 0 0 2.7200 -4.1000 0.0000 C 0 0 0 0 0 0 3.3900 -3.3500 0.0000 C 0 0 0 0 0 0 1.7400 -0.9700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 15 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 1 0 12 13 1 0 12 26 2 0 13 14 1 0 13 21 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (1369) L428094 > (1369) C19H21BrN2O2S2 > (1369) 453.424011230469 > (1369) > (1369) 18 > (1369) A > (1369) 3 > (1369) MyriaScreenII > (1369) http://myriascreen.com/ > (1369) C1(=C2\C(N(CCC)C(S2)=S)=O)/C(N(CCCCC)c2c1cc(cc2)Br)=O > (1369) 5-(5-bromo-2-oxo-1-pentylbenzo[d]azolidin-3-ylidene)-3-propyl-2-thioxo-1,3-thi azolidin-4-one > (1369) 4 > (1369) 4 > (1369) 6 > (1369) -5.49690961837769 > (1369) 5.33690547943115 > (1369) 2 > (1369) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 1.9800 -0.9200 0.0000 N 0 0 0 0 0 0 1.1700 -1.5000 0.0000 N 0 0 0 0 0 0 0.3600 -0.9200 0.0000 C 0 0 0 0 0 0 0.6700 0.0300 0.0000 C 0 0 0 0 0 0 1.6700 0.0400 0.0000 C 0 0 0 0 0 0 2.2600 0.8500 0.0000 C 0 0 0 0 0 0 3.2400 0.7300 0.0000 C 0 0 0 0 0 0 3.8300 1.5400 0.0000 C 0 0 0 0 0 0 3.4200 2.4600 0.0000 C 0 0 0 0 0 0 2.4200 2.5600 0.0000 C 0 0 0 0 0 0 1.8400 1.7500 0.0000 C 0 0 0 0 0 0 0.0800 0.8400 0.0000 C 0 0 0 0 0 0 -0.9100 0.7300 0.0000 C 0 0 0 0 0 0 -1.5000 1.5400 0.0000 C 0 0 0 0 0 0 -1.1900 2.5000 0.0000 N 0 0 0 0 0 0 -2.0000 3.0900 0.0000 C 0 0 0 0 0 0 -2.8200 2.5000 0.0000 C 0 0 0 0 0 0 -2.5000 1.5400 0.0000 N 0 0 0 0 0 0 -3.7300 2.9200 0.0000 C 0 0 0 0 0 0 -3.8300 3.9100 0.0000 C 0 0 0 0 0 0 -3.0100 4.5000 0.0000 C 0 0 0 0 0 0 -2.1000 4.0900 0.0000 C 0 0 0 0 0 0 -1.3200 -0.1800 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0900 0.0000 N 0 0 0 0 0 0 1.1700 -2.5000 0.0000 C 0 0 0 0 0 0 2.0300 -3.0000 0.0000 C 0 0 0 0 0 0 2.0400 -3.9900 0.0000 C 0 0 0 0 0 0 1.1700 -4.5000 0.0000 C 0 0 0 0 0 0 0.3000 -4.0000 0.0000 C 0 0 0 0 0 0 0.3000 -3.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 1 0 2 25 1 0 3 4 2 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 1 0 16 22 2 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 3 0 25 26 1 0 25 30 2 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 M END > (1370) L429201 > (1370) C25H17N5 > (1370) 387.443695068359 > (1370) > (1370) 18 > (1370) B > (1370) 3 > (1370) MyriaScreenII > (1370) http://myriascreen.com/ > (1370) n1n(cc(c1c1ccccc1)/C=C(\c1nc2ccccc2[nH]1)C#N)c1ccccc1 > (1370) (2E)-2-benzimidazol-2-yl-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile > (1370) 5 > (1370) 3 > (1370) 1 > (1370) -5.89587688446045 > (1370) 6.72993803024292 > (1370) 0 > (1370) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 0.4800 -0.6000 0.0000 C 0 0 0 0 0 0 0.7800 0.3500 0.0000 C 0 0 0 0 0 0 0.1800 1.1500 0.0000 C 0 0 0 0 0 0 0.7700 1.9700 0.0000 N 0 0 0 0 0 0 1.7200 1.6600 0.0000 C 0 0 0 0 0 0 1.7300 0.6600 0.0000 S 0 0 0 0 0 0 2.5200 2.2600 0.0000 S 0 0 0 0 0 0 0.4600 2.9100 0.0000 C 0 0 0 0 0 0 1.0400 3.7300 0.0000 C 0 0 0 0 0 0 0.4500 4.5300 0.0000 C 0 0 0 0 0 0 -0.5100 4.2100 0.0000 C 0 0 0 0 0 0 -0.5000 3.2100 0.0000 C 0 0 0 0 0 0 -0.8200 1.1400 0.0000 O 0 0 0 0 0 0 1.0700 -1.4100 0.0000 C 0 0 0 0 0 0 0.4900 -2.2300 0.0000 N 0 0 0 0 0 0 -0.4700 -1.9200 0.0000 C 0 0 0 0 0 0 -0.4800 -0.9200 0.0000 C 0 0 0 0 0 0 -1.3400 -0.4200 0.0000 C 0 0 0 0 0 0 -2.2100 -0.9200 0.0000 C 0 0 0 0 0 0 -2.2100 -1.9300 0.0000 C 0 0 0 0 0 0 -1.3400 -2.4300 0.0000 C 0 0 0 0 0 0 -3.0700 -0.4300 0.0000 Br 0 0 0 0 0 0 0.8000 -3.1700 0.0000 C 0 0 0 0 0 0 1.7800 -3.3800 0.0000 C 0 0 0 0 0 0 2.0900 -4.3200 0.0000 C 0 0 0 0 0 0 3.0700 -4.5300 0.0000 C 0 0 0 0 0 0 2.0700 -1.4100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 14 1 0 1 17 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 13 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 11 12 1 0 14 15 1 0 14 27 2 0 15 16 1 0 15 23 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > (1371) L429457 > (1371) C20H21BrN2O2S2 > (1371) 465.435028076172 > (1371) > (1371) 18 > (1371) C > (1371) 3 > (1371) MyriaScreenII > (1371) http://myriascreen.com/ > (1371) C1(=C2\C(N(C3CCCC3)C(S2)=S)=O)/C(N(CCCC)c2c1cc(cc2)Br)=O > (1371) 5-(5-bromo-1-butyl-2-oxobenzo[d]azolidin-3-ylidene)-3-cyclopentyl-2-thioxo-1,3 -thiazolidin-4-one > (1371) 4 > (1371) 4 > (1371) 4 > (1371) -5.62971210479736 > (1371) 5.62355327606201 > (1371) 2 > (1371) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.4800 0.1000 0.0000 C 0 0 0 0 0 0 0.7800 1.0500 0.0000 C 0 0 0 0 0 0 0.1800 1.8500 0.0000 C 0 0 0 0 0 0 0.7700 2.6700 0.0000 N 0 0 0 0 0 0 1.7200 2.3700 0.0000 C 0 0 0 0 0 0 1.7300 1.3700 0.0000 S 0 0 0 0 0 0 2.5200 2.9600 0.0000 S 0 0 0 0 0 0 0.4600 3.6200 0.0000 C 0 0 0 0 0 0 -0.5200 3.8200 0.0000 C 0 0 0 0 0 0 -0.8200 1.8400 0.0000 O 0 0 0 0 0 0 1.0700 -0.7100 0.0000 C 0 0 0 0 0 0 0.4900 -1.5200 0.0000 N 0 0 0 0 0 0 -0.4700 -1.2200 0.0000 C 0 0 0 0 0 0 -0.4800 -0.2200 0.0000 C 0 0 0 0 0 0 -1.3400 0.2800 0.0000 C 0 0 0 0 0 0 -2.2000 -0.2200 0.0000 C 0 0 0 0 0 0 -2.2000 -1.2200 0.0000 C 0 0 0 0 0 0 -1.3400 -1.7200 0.0000 C 0 0 0 0 0 0 -3.0700 0.2800 0.0000 Br 0 0 0 0 0 0 0.8000 -2.4600 0.0000 C 0 0 0 0 0 0 1.7800 -2.6700 0.0000 C 0 0 0 0 0 0 2.0900 -3.6200 0.0000 C 0 0 0 0 0 0 3.0700 -3.8200 0.0000 C 0 0 0 0 0 0 2.0700 -0.7000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 11 1 0 1 14 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 11 12 1 0 11 24 2 0 12 13 1 0 12 20 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (1372) L429503 > (1372) C17H17BrN2O2S2 > (1372) 425.370269775391 > (1372) > (1372) 18 > (1372) D > (1372) 3 > (1372) MyriaScreenII > (1372) http://myriascreen.com/ > (1372) C1(=C2\C(N(CC)C(S2)=S)=O)/C(N(CCCC)c2c1cc(cc2)Br)=O > (1372) 5-(5-bromo-1-butyl-2-oxobenzo[d]azolidin-3-ylidene)-3-ethyl-2-thioxo-1,3-thiaz olidin-4-one > (1372) 4 > (1372) 4 > (1372) 4 > (1372) -5.03499412536621 > (1372) 4.34283924102783 > (1372) 2 > (1372) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.4700 -0.6400 0.0000 C 0 0 0 0 0 0 0.7800 0.3100 0.0000 C 0 0 0 0 0 0 0.1800 1.1100 0.0000 C 0 0 0 0 0 0 0.7700 1.9200 0.0000 N 0 0 0 0 0 0 1.7200 1.6200 0.0000 C 0 0 0 0 0 0 1.7300 0.6200 0.0000 S 0 0 0 0 0 0 2.5300 2.2100 0.0000 S 0 0 0 0 0 0 0.4600 2.8700 0.0000 C 0 0 0 0 0 0 1.1200 3.6200 0.0000 C 0 0 0 0 0 0 0.8100 4.5700 0.0000 C 0 0 0 0 0 0 2.0900 3.4200 0.0000 C 0 0 0 0 0 0 -0.8200 1.1000 0.0000 O 0 0 0 0 0 0 1.0700 -1.4500 0.0000 C 0 0 0 0 0 0 0.4900 -2.2600 0.0000 N 0 0 0 0 0 0 -0.4700 -1.9600 0.0000 C 0 0 0 0 0 0 -0.4700 -0.9600 0.0000 C 0 0 0 0 0 0 -1.3500 -0.4600 0.0000 C 0 0 0 0 0 0 -2.2100 -0.9600 0.0000 C 0 0 0 0 0 0 -2.2100 -1.9600 0.0000 C 0 0 0 0 0 0 -1.3500 -2.4600 0.0000 C 0 0 0 0 0 0 -3.0700 -0.4600 0.0000 Br 0 0 0 0 0 0 0.8000 -3.2100 0.0000 C 0 0 0 0 0 0 1.7700 -3.4200 0.0000 C 0 0 0 0 0 0 2.0900 -4.3700 0.0000 C 0 0 0 0 0 0 3.0700 -4.5700 0.0000 C 0 0 0 0 0 0 2.0700 -1.4500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 13 1 0 1 16 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 1 0 9 11 1 0 13 14 1 0 13 26 2 0 14 15 1 0 14 22 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (1373) L429511 > (1373) C19H21BrN2O2S2 > (1373) 453.424011230469 > (1373) > (1373) 18 > (1373) E > (1373) 3 > (1373) MyriaScreenII > (1373) http://myriascreen.com/ > (1373) C1(=C2\C(N(CC(C)C)C(S2)=S)=O)/C(N(CCCC)c2c1cc(cc2)Br)=O > (1373) 5-(5-bromo-1-butyl-2-oxobenzo[d]azolidin-3-ylidene)-3-(2-methylpropyl)-2-thiox o-1,3-thiazolidin-4-one > (1373) 4 > (1373) 4 > (1373) 5 > (1373) -5.49678659439087 > (1373) 5.33678197860718 > (1373) 2 > (1373) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 0.4700 -0.9100 0.0000 C 0 0 0 0 0 0 0.7700 0.0400 0.0000 C 0 0 0 0 0 0 0.1800 0.8400 0.0000 C 0 0 0 0 0 0 0.7700 1.6600 0.0000 N 0 0 0 0 0 0 1.7200 1.3600 0.0000 C 0 0 0 0 0 0 1.7300 0.3600 0.0000 S 0 0 0 0 0 0 2.5300 1.9500 0.0000 S 0 0 0 0 0 0 0.4600 2.6100 0.0000 C 0 0 0 0 0 0 1.1200 3.3500 0.0000 C 0 0 0 0 0 0 2.1100 3.2500 0.0000 O 0 0 0 0 0 0 2.5100 4.1600 0.0000 C 0 0 0 0 0 0 1.7600 4.8300 0.0000 C 0 0 0 0 0 0 0.9000 4.3300 0.0000 C 0 0 0 0 0 0 -0.8200 0.8300 0.0000 O 0 0 0 0 0 0 1.0700 -1.7200 0.0000 C 0 0 0 0 0 0 0.4900 -2.5300 0.0000 N 0 0 0 0 0 0 -0.4700 -2.2300 0.0000 C 0 0 0 0 0 0 -0.4700 -1.2300 0.0000 C 0 0 0 0 0 0 -1.3500 -0.7300 0.0000 C 0 0 0 0 0 0 -2.2100 -1.2300 0.0000 C 0 0 0 0 0 0 -2.2100 -2.2300 0.0000 C 0 0 0 0 0 0 -1.3500 -2.7300 0.0000 C 0 0 0 0 0 0 -3.0700 -0.7300 0.0000 Br 0 0 0 0 0 0 0.8000 -3.4700 0.0000 C 0 0 0 0 0 0 1.7700 -3.6800 0.0000 C 0 0 0 0 0 0 2.0900 -4.6200 0.0000 C 0 0 0 0 0 0 3.0700 -4.8300 0.0000 C 0 0 0 0 0 0 2.0700 -1.7100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 18 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 14 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 1 0 15 16 1 0 15 28 2 0 16 17 1 0 16 24 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (1374) L429546 > (1374) C20H21BrN2O3S2 > (1374) 481.434417724609 > (1374) > (1374) 18 > (1374) F > (1374) 3 > (1374) MyriaScreenII > (1374) http://myriascreen.com/ > (1374) C1(=C2\C(N(CC3OCCC3)C(S2)=S)=O)/C(N(CCCC)c2c1cc(cc2)Br)=O > (1374) 5-(5-bromo-1-butyl-2-oxobenzo[d]azolidin-3-ylidene)-3-(oxolan-2-ylmethyl)-2-th ioxo-1,3-thiazolidin-4-one > (1374) 5 > (1374) 4 > (1374) 5 > (1374) -5.30648231506348 > (1374) 4.36585092544556 > (1374) 3 > (1374) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.0100 0.2500 0.0000 C 0 0 0 0 0 0 -0.0100 1.2400 0.0000 C 0 0 0 0 0 0 -0.8800 1.7500 0.0000 C 0 0 0 0 0 0 -1.7400 1.2500 0.0000 N 0 0 0 0 0 0 -1.7400 0.2500 0.0000 C 0 0 0 0 0 0 -0.8800 -0.2500 0.0000 N 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7600 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 2.7500 0.0000 O 0 0 0 0 0 0 0.8600 1.7400 0.0000 C 0 0 0 0 0 0 1.7200 1.2300 0.0000 C 0 0 0 0 0 0 1.7200 0.2400 0.0000 C 0 0 0 0 0 0 0.8500 -0.2500 0.0000 N 0 0 0 0 0 0 0.8500 -1.2600 0.0000 C 0 0 0 0 0 0 -0.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.0300 -2.7500 0.0000 C 0 0 0 0 0 0 2.5800 -0.2700 0.0000 N 0 0 0 0 0 0 2.6000 1.7300 0.0000 C 0 0 0 0 0 0 3.4600 2.2300 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 17 18 1 0 18 19 1 0 21 22 3 0 M END > (1375) L430668 > (1375) C16H15N5O > (1375) 293.328186035156 > (1375) > (1375) 18 > (1375) G > (1375) 3 > (1375) MyriaScreenII > (1375) http://myriascreen.com/ > (1375) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CCC)=N)C#N > (1375) 2-imino-10-methyl-5-oxo-1-propyl-1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyri midine-3-carbonitrile > (1375) 6 > (1375) 4 > (1375) 2 > (1375) -3.63908934593201 > (1375) 1.05995535850525 > (1375) 1 > (1375) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 -1.3600 0.0800 0.0000 C 0 0 0 0 0 0 -1.3600 1.0800 0.0000 C 0 0 0 0 0 0 -2.2300 1.5800 0.0000 C 0 0 0 0 0 0 -3.1000 1.0800 0.0000 N 0 0 0 0 0 0 -3.1000 0.0800 0.0000 C 0 0 0 0 0 0 -2.2300 -0.4300 0.0000 N 0 0 0 0 0 0 -3.9600 -0.4200 0.0000 C 0 0 0 0 0 0 -4.8200 0.0800 0.0000 C 0 0 0 0 0 0 -4.8200 1.0800 0.0000 C 0 0 0 0 0 0 -3.9600 1.5800 0.0000 C 0 0 0 0 0 0 -3.9600 -1.4300 0.0000 C 0 0 0 0 0 0 -2.2200 2.5800 0.0000 O 0 0 0 0 0 0 -0.4900 1.5800 0.0000 C 0 0 0 0 0 0 0.3700 1.0600 0.0000 C 0 0 0 0 0 0 1.2500 1.5600 0.0000 S 0 0 0 0 0 0 2.1400 2.0100 0.0000 C 0 0 0 0 0 0 2.9700 1.4500 0.0000 C 0 0 0 0 0 0 3.8600 1.9000 0.0000 C 0 0 0 0 0 0 3.9200 2.8900 0.0000 C 0 0 0 0 0 0 3.0800 3.4400 0.0000 C 0 0 0 0 0 0 2.2000 3.0000 0.0000 C 0 0 0 0 0 0 4.8200 3.3400 0.0000 C 0 0 0 0 0 0 0.7500 2.4400 0.0000 O 0 0 0 0 0 0 1.7400 0.7500 0.0000 O 0 0 0 0 0 0 0.3700 0.0600 0.0000 C 0 0 0 0 0 0 -0.5100 -0.4300 0.0000 N 0 0 0 0 0 0 -0.5100 -1.4400 0.0000 C 0 0 0 0 0 0 0.3600 -1.9400 0.0000 C 0 0 0 0 0 0 0.3500 -2.9400 0.0000 O 0 0 0 0 0 0 1.2100 -3.4400 0.0000 C 0 0 0 0 0 0 2.0800 -2.9500 0.0000 C 0 0 0 0 0 0 2.0800 -1.9500 0.0000 O 0 0 0 0 0 0 1.2300 -0.4500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 25 1 0 15 16 1 0 15 23 2 0 15 24 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 25 26 1 0 25 33 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 M END > (1376) L431389 > (1376) C23H24N4O5S > (1376) 468.533508300781 > (1376) > (1376) 18 > (1376) H > (1376) 3 > (1376) MyriaScreenII > (1376) http://myriascreen.com/ > (1376) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CCOCCO)=N)S(c1ccc(cc1)C)(=O)=O > (1376) 1-[2-(2-hydroxyethoxy)ethyl]-2-imino-10-methyl-3-[(4-methylphenyl)sulfonyl]-1, 6-dihydropyridino[2,3-d]pyridino[1,2-a]pyrimidin-5-one > (1376) 9 > (1376) 4 > (1376) 7 > (1376) -4.26372003555298 > (1376) 0.681913554668427 > (1376) 5 > (1376) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 -1.2900 0.5000 0.0000 C 0 0 0 0 0 0 -1.2900 1.5000 0.0000 C 0 0 0 0 0 0 -2.1600 2.0100 0.0000 C 0 0 0 0 0 0 -3.0200 1.5100 0.0000 N 0 0 0 0 0 0 -3.0200 0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 0.0000 0.0000 N 0 0 0 0 0 0 -3.8900 0.0100 0.0000 C 0 0 0 0 0 0 -4.7500 0.5000 0.0000 C 0 0 0 0 0 0 -4.7500 1.5100 0.0000 C 0 0 0 0 0 0 -3.8900 2.0100 0.0000 C 0 0 0 0 0 0 -3.8900 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1500 3.0100 0.0000 O 0 0 0 0 0 0 -0.4200 2.0000 0.0000 C 0 0 0 0 0 0 0.4400 1.5000 0.0000 C 0 0 0 0 0 0 0.4400 0.5000 0.0000 C 0 0 0 0 0 0 -0.4400 0.0000 0.0000 N 0 0 0 0 0 0 -0.4400 -1.0000 0.0000 C 0 0 0 0 0 0 0.4200 -1.5000 0.0000 C 0 0 0 0 0 0 0.4200 -2.5100 0.0000 C 0 0 0 0 0 0 1.2800 -3.0100 0.0000 O 0 0 0 0 0 0 2.1500 -2.5200 0.0000 C 0 0 0 0 0 0 1.3000 -0.0100 0.0000 N 0 0 0 0 0 0 1.3100 2.0000 0.0000 C 0 0 0 0 0 0 1.3100 2.9900 0.0000 O 0 0 0 0 0 0 2.1700 1.4900 0.0000 N 0 0 0 0 0 0 3.0300 1.9800 0.0000 C 0 0 0 0 0 0 3.9000 1.4700 0.0000 C 0 0 0 0 0 0 3.8900 0.4700 0.0000 N 0 0 0 0 0 0 3.0100 -0.0100 0.0000 C 0 0 0 0 0 0 3.0100 -1.0100 0.0000 C 0 0 0 0 0 0 3.8700 -1.5200 0.0000 O 0 0 0 0 0 0 4.7300 -1.0300 0.0000 C 0 0 0 0 0 0 4.7500 -0.0300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 23 1 0 15 16 1 0 15 22 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 33 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 M END > (1377) L431532 > (1377) C23H30N6O4 > (1377) 454.529235839844 > (1377) > (1377) 18 > (1377) A > (1377) 4 > (1377) MyriaScreenII > (1377) http://myriascreen.com/ > (1377) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CCCOC)=N)C(=O)NCCN1CCOCC1 > (1377) [2-imino-1-(3-methoxypropyl)-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]pyridin o[1,2-a]pyrimidin-3-yl)]-N-(2-morpholin-4-ylethyl)carboxamide > (1377) 10 > (1377) 4 > (1377) 7 > (1377) -4.14497375488281 > (1377) 0.323747038841248 > (1377) 4 > (1377) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -2.1600 1.2500 0.0000 C 0 0 0 0 0 0 -3.0200 0.7600 0.0000 N 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 N 0 0 0 0 0 0 -3.8900 -0.7500 0.0000 C 0 0 0 0 0 0 -4.7500 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7500 0.7600 0.0000 C 0 0 0 0 0 0 -3.8900 1.2600 0.0000 C 0 0 0 0 0 0 -2.1600 2.2600 0.0000 O 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4400 0.7400 0.0000 C 0 0 0 0 0 0 0.4300 -0.2600 0.0000 C 0 0 0 0 0 0 -0.4400 -0.7500 0.0000 N 0 0 0 0 0 0 -0.4500 -1.7600 0.0000 C 0 0 0 0 0 0 0.4200 -2.2600 0.0000 C 0 0 0 0 0 0 1.3000 -0.7600 0.0000 N 0 0 0 0 0 0 1.3000 1.2400 0.0000 C 0 0 0 0 0 0 1.3000 2.2300 0.0000 O 0 0 0 0 0 0 2.1600 0.7300 0.0000 N 0 0 0 0 0 0 3.0200 1.2300 0.0000 C 0 0 0 0 0 0 3.8800 0.7200 0.0000 C 0 0 0 0 0 0 4.7500 1.2200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 19 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 M END > (1378) L431559 > (1378) C17H17N5O2 > (1378) 323.3544921875 > (1378) > (1378) 18 > (1378) B > (1378) 4 > (1378) MyriaScreenII > (1378) http://myriascreen.com/ > (1378) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CC)=N)C(=O)NCC=C > (1378) (1-ethyl-2-imino-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimidin-3-yl ))-N-prop-2-enylcarboxamide > (1378) 7 > (1378) 4 > (1378) 4 > (1378) -3.79159545898438 > (1378) 1.33288013935089 > (1378) 2 > (1378) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 -1.3200 1.0100 0.0000 C 0 0 0 0 0 0 -1.3100 2.0100 0.0000 C 0 0 0 0 0 0 -2.1800 2.5100 0.0000 C 0 0 0 0 0 0 -3.0500 2.0200 0.0000 N 0 0 0 0 0 0 -3.0500 1.0100 0.0000 C 0 0 0 0 0 0 -2.1900 0.5100 0.0000 N 0 0 0 0 0 0 -3.9100 0.5200 0.0000 C 0 0 0 0 0 0 -4.7600 1.0100 0.0000 C 0 0 0 0 0 0 -4.7600 2.0200 0.0000 C 0 0 0 0 0 0 -3.9100 2.5200 0.0000 C 0 0 0 0 0 0 -2.1700 3.5100 0.0000 O 0 0 0 0 0 0 -0.4400 2.5100 0.0000 C 0 0 0 0 0 0 0.4200 2.0000 0.0000 C 0 0 0 0 0 0 0.4200 1.0000 0.0000 C 0 0 0 0 0 0 -0.4500 0.5100 0.0000 N 0 0 0 0 0 0 -0.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3300 -2.0000 0.0000 C 0 0 0 0 0 0 -2.2000 -2.4900 0.0000 N 0 0 0 0 0 0 -2.2100 -3.4900 0.0000 C 0 0 0 0 0 0 -3.0800 -3.9800 0.0000 C 0 0 0 0 0 0 -3.9400 -3.4700 0.0000 O 0 0 0 0 0 0 -3.9400 -2.4700 0.0000 C 0 0 0 0 0 0 -3.0700 -1.9800 0.0000 C 0 0 0 0 0 0 1.2800 0.4900 0.0000 N 0 0 0 0 0 0 1.2900 2.5000 0.0000 C 0 0 0 0 0 0 2.1600 1.9900 0.0000 N 0 0 0 0 0 0 3.0300 2.4900 0.0000 C 0 0 0 0 0 0 3.8900 1.9900 0.0000 C 0 0 0 0 0 0 4.7500 2.4700 0.0000 C 0 0 0 0 0 0 4.7600 3.4800 0.0000 C 0 0 0 0 0 0 3.9000 3.9800 0.0000 C 0 0 0 0 0 0 3.0300 3.4900 0.0000 C 0 0 0 0 0 0 1.3000 3.4900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 26 1 0 14 15 1 0 14 25 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 26 27 1 0 26 34 2 0 27 28 1 0 28 29 1 0 28 33 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 M END > (1379) L431672 > (1379) C25H32N6O3 > (1379) 464.567718505859 > (1379) > (1379) 18 > (1379) C > (1379) 4 > (1379) MyriaScreenII > (1379) http://myriascreen.com/ > (1379) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CCCN1CCOCC1)=N)C(NC1CCCCC1)=O > (1379) N-cyclohexyl[2-imino-1-(3-morpholin-4-ylpropyl)-5-oxo(1,6-dihydropyridino[1,2- a]pyridino[2,3-d]pyrimidin-3-yl)]carboxamide > (1379) 9 > (1379) 4 > (1379) 5 > (1379) -4.81067895889282 > (1379) 2.3337550163269 > (1379) 3 > (1379) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 -1.6600 1.2500 0.0000 C 0 0 0 0 0 0 -1.6600 2.2600 0.0000 C 0 0 0 0 0 0 -2.5200 2.7600 0.0000 C 0 0 0 0 0 0 -3.3900 2.2600 0.0000 N 0 0 0 0 0 0 -3.4000 1.2600 0.0000 C 0 0 0 0 0 0 -2.5300 0.7600 0.0000 N 0 0 0 0 0 0 -4.2600 0.7600 0.0000 C 0 0 0 0 0 0 -5.1200 1.2600 0.0000 C 0 0 0 0 0 0 -5.1200 2.2600 0.0000 C 0 0 0 0 0 0 -4.2600 2.7600 0.0000 C 0 0 0 0 0 0 -2.5200 3.7600 0.0000 O 0 0 0 0 0 0 -0.8000 2.7600 0.0000 C 0 0 0 0 0 0 0.0800 2.2400 0.0000 C 0 0 0 0 0 0 0.0700 1.2400 0.0000 C 0 0 0 0 0 0 -0.8000 0.7500 0.0000 N 0 0 0 0 0 0 -0.8100 -0.2500 0.0000 C 0 0 0 0 0 0 0.0500 -0.7500 0.0000 C 0 0 0 0 0 0 0.0500 -1.7600 0.0000 C 0 0 0 0 0 0 0.9100 -2.2600 0.0000 N 0 0 0 0 0 0 1.7800 -1.7600 0.0000 C 0 0 0 0 0 0 2.6400 -2.2600 0.0000 C 0 0 0 0 0 0 2.6400 -3.2600 0.0000 O 0 0 0 0 0 0 1.7800 -3.7600 0.0000 C 0 0 0 0 0 0 0.9000 -3.2600 0.0000 C 0 0 0 0 0 0 0.9300 0.7400 0.0000 N 0 0 0 0 0 0 0.9400 2.7400 0.0000 C 0 0 0 0 0 0 1.8100 2.2400 0.0000 N 0 0 0 0 0 0 2.6700 2.7300 0.0000 C 0 0 0 0 0 0 3.5300 2.2300 0.0000 C 0 0 0 0 0 0 3.6300 1.2300 0.0000 O 0 0 0 0 0 0 4.6100 1.0100 0.0000 C 0 0 0 0 0 0 5.1200 1.8800 0.0000 C 0 0 0 0 0 0 4.4600 2.6200 0.0000 C 0 0 0 0 0 0 0.9500 3.7400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 26 1 0 14 15 1 0 14 25 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 26 27 1 0 26 34 2 0 27 28 1 0 28 29 1 0 29 30 1 0 29 33 1 0 30 31 1 0 31 32 1 0 32 33 1 0 M END > (1380) L431710 > (1380) C24H30N6O4 > (1380) 466.540252685547 > (1380) > (1380) 18 > (1380) D > (1380) 4 > (1380) MyriaScreenII > (1380) http://myriascreen.com/ > (1380) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CCCN1CCOCC1)=N)C(NCC1OCCC1)=O > (1380) [2-imino-1-(3-morpholin-4-ylpropyl)-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2 ,3-d]pyrimidin-3-yl)]-N-(oxolan-2-ylmethyl)carboxamide > (1380) 10 > (1380) 4 > (1380) 6 > (1380) -4.27049684524536 > (1380) 0.577691555023193 > (1380) 4 > (1380) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 -1.2300 1.2600 0.0000 C 0 0 0 0 0 0 -1.2400 2.2600 0.0000 C 0 0 0 0 0 0 -2.1100 2.7600 0.0000 C 0 0 0 0 0 0 -2.9700 2.2600 0.0000 N 0 0 0 0 0 0 -2.9700 1.2500 0.0000 C 0 0 0 0 0 0 -2.1100 0.7600 0.0000 N 0 0 0 0 0 0 -3.8300 0.7600 0.0000 C 0 0 0 0 0 0 -4.7000 1.2600 0.0000 C 0 0 0 0 0 0 -4.7000 2.2600 0.0000 C 0 0 0 0 0 0 -3.8300 2.7600 0.0000 C 0 0 0 0 0 0 -2.1100 3.7600 0.0000 O 0 0 0 0 0 0 -0.3800 2.7600 0.0000 C 0 0 0 0 0 0 0.4900 2.2600 0.0000 C 0 0 0 0 0 0 0.4900 1.2600 0.0000 C 0 0 0 0 0 0 -0.3800 0.7600 0.0000 N 0 0 0 0 0 0 -0.3800 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2400 -0.7400 0.0000 C 0 0 0 0 0 0 -1.2400 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1100 -2.2500 0.0000 N 0 0 0 0 0 0 -2.1100 -3.2600 0.0000 C 0 0 0 0 0 0 -2.9700 -3.7600 0.0000 C 0 0 0 0 0 0 -3.8300 -3.2600 0.0000 O 0 0 0 0 0 0 -3.8300 -2.2500 0.0000 C 0 0 0 0 0 0 -2.9700 -1.7500 0.0000 C 0 0 0 0 0 0 1.3600 0.7400 0.0000 N 0 0 0 0 0 0 1.3600 2.7600 0.0000 C 0 0 0 0 0 0 2.2200 2.2500 0.0000 N 0 0 0 0 0 0 2.2200 1.2500 0.0000 C 0 0 0 0 0 0 3.0900 0.7500 0.0000 C 0 0 0 0 0 0 3.3000 -0.2300 0.0000 O 0 0 0 0 0 0 4.2800 -0.3300 0.0000 C 0 0 0 0 0 0 4.7000 0.5800 0.0000 C 0 0 0 0 0 0 3.9500 1.2500 0.0000 C 0 0 0 0 0 0 1.3700 3.7600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 26 1 0 14 15 1 0 14 25 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 26 27 1 0 26 34 2 0 27 28 1 0 28 29 1 0 29 30 1 0 29 33 2 0 30 31 1 0 31 32 2 0 32 33 1 0 M END > (1381) L431753 > (1381) C24H26N6O4 > (1381) 462.508483886719 > (1381) > (1381) 18 > (1381) E > (1381) 4 > (1381) MyriaScreenII > (1381) http://myriascreen.com/ > (1381) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CCCN1CCOCC1)=N)C(NCc1occc1)=O > (1381) N-(2-furylmethyl)[2-imino-1-(3-morpholin-4-ylpropyl)-5-oxo(1,6-dihydropyridino [1,2-a]pyridino[2,3-d]pyrimidin-3-yl)]carboxamide > (1381) 10 > (1381) 4 > (1381) 6 > (1381) -4.4332013130188 > (1381) 1.26131641864777 > (1381) 4 > (1381) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 1.7800 0.0400 0.0000 N 0 0 0 0 0 0 1.7800 -0.9600 0.0000 C 0 0 0 0 0 0 0.9500 -1.5400 0.0000 S 0 0 0 0 0 0 1.2600 -2.4900 0.0000 C 0 0 0 0 0 0 2.2600 -2.5000 0.0000 N 0 0 0 0 0 0 2.5700 -1.5500 0.0000 N 0 0 0 0 0 0 0.6500 -3.3000 0.0000 C 0 0 0 0 0 0 2.5900 0.6400 0.0000 C 0 0 0 0 0 0 2.2800 1.5700 0.0000 C 0 0 0 0 0 0 1.2700 1.5700 0.0000 C 0 0 0 0 0 0 0.9700 0.6400 0.0000 C 0 0 0 0 0 0 0.0300 0.2700 0.0000 C 0 0 0 0 0 0 -0.1300 -0.7100 0.0000 C 0 0 0 0 0 0 -1.0700 -1.0700 0.0000 C 0 0 0 0 0 0 -1.8400 -0.4400 0.0000 C 0 0 0 0 0 0 -1.6700 0.5600 0.0000 C 0 0 0 0 0 0 -0.7400 0.9100 0.0000 C 0 0 0 0 0 0 -2.7700 -0.7900 0.0000 C 0 0 0 0 0 0 -3.5400 -0.1600 0.0000 C 0 0 0 0 0 0 -2.9300 -1.7700 0.0000 C 0 0 0 0 0 0 0.7800 2.4500 0.0000 C 0 0 0 0 0 0 -0.2200 2.4500 0.0000 C 0 0 0 0 0 0 -0.7200 1.5700 0.0000 C 0 0 0 0 0 0 -1.7300 1.5700 0.0000 C 0 0 0 0 0 0 -2.2200 2.4500 0.0000 C 0 0 0 0 0 0 -1.7300 3.3000 0.0000 C 0 0 0 0 0 0 -0.7200 3.3000 0.0000 C 0 0 0 0 0 0 -3.2200 2.4500 0.0000 C 0 0 0 0 0 0 1.2700 3.3000 0.0000 O 0 0 0 0 0 0 2.8800 2.3900 0.0000 O 0 0 0 0 0 0 3.5400 0.3200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 11 1 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 8 9 1 0 8 31 2 0 9 10 2 0 9 30 1 0 10 11 1 0 10 21 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 18 19 1 0 18 20 1 0 21 22 1 0 21 29 2 0 22 23 1 0 22 27 2 0 23 24 2 0 24 25 1 0 25 26 2 0 25 28 1 0 26 27 1 0 M END > (1382) L432261 > (1382) C24H23N3O3S > (1382) 433.531036376953 > (1382) > (1382) 18 > (1382) F > (1382) 4 > (1382) MyriaScreenII > (1382) http://myriascreen.com/ > (1382) N1(c2sc(C)nn2)C(C(O)=C(C1c1ccc(cc1)C(C)C)C(c1ccc(cc1)C)=O)=O > (1382) 3-hydroxy-1-(5-methyl(1,3,4-thiadiazol-2-yl))-5-[4-(methylethyl)phenyl]-4-[(4- methylphenyl)carbonyl]-3-pyrrolin-2-one > (1382) 6 > (1382) 4 > (1382) 2 > (1382) -5.42983961105347 > (1382) 4.76673364639282 > (1382) 3 > (1382) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.2900 0.0000 C 0 0 0 0 0 0 -0.8700 1.2900 0.0000 C 0 0 0 0 0 0 -1.7400 1.7900 0.0000 C 0 0 0 0 0 0 -2.6000 1.2900 0.0000 N 0 0 0 0 0 0 -2.6000 0.2800 0.0000 C 0 0 0 0 0 0 -1.7400 -0.2100 0.0000 N 0 0 0 0 0 0 -3.4600 -0.2100 0.0000 C 0 0 0 0 0 0 -4.3300 0.2900 0.0000 C 0 0 0 0 0 0 -4.3300 1.2900 0.0000 C 0 0 0 0 0 0 -3.4600 1.7900 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2100 0.0000 C 0 0 0 0 0 0 -1.7400 2.7900 0.0000 O 0 0 0 0 0 0 -0.0100 1.7900 0.0000 C 0 0 0 0 0 0 0.8500 1.2900 0.0000 C 0 0 0 0 0 0 0.8500 0.2900 0.0000 C 0 0 0 0 0 0 -0.0100 -0.2100 0.0000 N 0 0 0 0 0 0 -0.0100 -1.2000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7000 0.0000 C 0 0 0 0 0 0 -1.0800 -2.6900 0.0000 O 0 0 0 0 0 0 -2.0600 -2.7900 0.0000 C 0 0 0 0 0 0 -2.4800 -1.8800 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2000 0.0000 C 0 0 0 0 0 0 1.7300 -0.2200 0.0000 N 0 0 0 0 0 0 1.7300 1.7900 0.0000 C 0 0 0 0 0 0 2.5900 1.2800 0.0000 N 0 0 0 0 0 0 3.4600 1.7700 0.0000 C 0 0 0 0 0 0 4.3300 1.2600 0.0000 C 0 0 0 0 0 0 4.3300 0.2700 0.0000 C 0 0 0 0 0 0 3.4400 -0.2200 0.0000 C 0 0 0 0 0 0 2.5800 0.2800 0.0000 C 0 0 0 0 0 0 1.7300 2.7900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 24 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 22 1 0 19 20 1 0 20 21 1 0 21 22 1 0 24 25 1 0 24 31 2 0 25 26 1 0 25 30 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (1383) L432822 > (1383) C23H27N5O3 > (1383) 421.499267578125 > (1383) > (1383) 18 > (1383) G > (1383) 4 > (1383) MyriaScreenII > (1383) http://myriascreen.com/ > (1383) c12c(c(=O)n3c(n2)c(ccc3)C)cc(c(n1CC1OCCC1)=N)C(N1CCCCC1)=O > (1383) 2-imino-10-methyl-1-(oxolan-2-ylmethyl)-3-(piperidylcarbonyl)-1,6-dihydropyrid ino[2,3-d]pyridino[1,2-a]pyrimidin-5-one > (1383) 8 > (1383) 4 > (1383) 3 > (1383) -4.812087059021 > (1383) 2.80306196212769 > (1383) 3 > (1383) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -2.1600 0.4900 0.0000 C 0 0 0 0 0 0 -2.1600 1.5000 0.0000 C 0 0 0 0 0 0 -3.0400 2.0000 0.0000 C 0 0 0 0 0 0 -3.9000 1.5000 0.0000 N 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0400 0.0000 0.0000 N 0 0 0 0 0 0 -4.7600 0.0100 0.0000 C 0 0 0 0 0 0 -5.6300 0.5000 0.0000 C 0 0 0 0 0 0 -5.6300 1.5000 0.0000 C 0 0 0 0 0 0 -4.7600 2.0200 0.0000 C 0 0 0 0 0 0 -3.0300 3.0000 0.0000 O 0 0 0 0 0 0 -1.3000 1.9900 0.0000 C 0 0 0 0 0 0 -0.4300 1.4900 0.0000 C 0 0 0 0 0 0 -0.4300 0.4800 0.0000 C 0 0 0 0 0 0 -1.3100 -0.0100 0.0000 N 0 0 0 0 0 0 -1.3100 -1.0200 0.0000 C 0 0 0 0 0 0 -2.1800 -1.5100 0.0000 C 0 0 0 0 0 0 -2.1900 -2.5100 0.0000 O 0 0 0 0 0 0 -3.0500 -3.0000 0.0000 C 0 0 0 0 0 0 0.4200 -0.0300 0.0000 N 0 0 0 0 0 0 0.4400 1.9900 0.0000 C 0 0 0 0 0 0 0.4400 2.9800 0.0000 O 0 0 0 0 0 0 1.3000 1.4900 0.0000 N 0 0 0 0 0 0 2.1700 1.9800 0.0000 C 0 0 0 0 0 0 3.0300 1.4800 0.0000 C 0 0 0 0 0 0 3.8900 1.9700 0.0000 C 0 0 0 0 0 0 4.7500 1.4700 0.0000 O 0 0 0 0 0 0 5.6300 1.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 21 1 0 14 15 1 0 14 20 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (1384) L434647 > (1384) C19H23N5O4 > (1384) 385.422912597656 > (1384) > (1384) 18 > (1384) H > (1384) 4 > (1384) MyriaScreenII > (1384) http://myriascreen.com/ > (1384) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CCOC)=N)C(=O)NCCCOC > (1384) [2-imino-1-(2-methoxyethyl)-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyr imidin-3-yl)]-N-(3-methoxypropyl)carboxamide > (1384) 9 > (1384) 4 > (1384) 8 > (1384) -3.65948796272278 > (1384) -4.60547246038914E-02 > (1384) 4 > (1384) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -1.6600 0.4900 0.0000 C 0 0 0 0 0 0 -1.6600 1.5000 0.0000 C 0 0 0 0 0 0 -2.5200 2.0000 0.0000 C 0 0 0 0 0 0 -3.3900 1.5000 0.0000 N 0 0 0 0 0 0 -3.4000 0.5000 0.0000 C 0 0 0 0 0 0 -2.5200 0.0000 0.0000 N 0 0 0 0 0 0 -4.2600 0.0100 0.0000 C 0 0 0 0 0 0 -5.1200 0.5000 0.0000 C 0 0 0 0 0 0 -5.1200 1.5000 0.0000 C 0 0 0 0 0 0 -4.2600 2.0100 0.0000 C 0 0 0 0 0 0 -2.5200 3.0100 0.0000 O 0 0 0 0 0 0 -0.7900 1.9900 0.0000 C 0 0 0 0 0 0 0.0800 1.4900 0.0000 C 0 0 0 0 0 0 0.0800 0.4800 0.0000 C 0 0 0 0 0 0 -0.7900 -0.0100 0.0000 N 0 0 0 0 0 0 -0.8000 -1.0200 0.0000 C 0 0 0 0 0 0 -1.6700 -1.5100 0.0000 C 0 0 0 0 0 0 -1.6700 -2.5100 0.0000 O 0 0 0 0 0 0 -2.5400 -3.0100 0.0000 C 0 0 0 0 0 0 0.9300 -0.0300 0.0000 N 0 0 0 0 0 0 0.9500 1.9900 0.0000 C 0 0 0 0 0 0 1.8100 1.4900 0.0000 N 0 0 0 0 0 0 2.6800 1.9800 0.0000 C 0 0 0 0 0 0 3.5400 1.4900 0.0000 C 0 0 0 0 0 0 3.6400 0.4900 0.0000 O 0 0 0 0 0 0 4.6200 0.2800 0.0000 C 0 0 0 0 0 0 5.1200 1.1400 0.0000 C 0 0 0 0 0 0 4.4600 1.8800 0.0000 C 0 0 0 0 0 0 0.9600 2.9900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 21 1 0 14 15 1 0 14 20 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 21 22 1 0 21 29 2 0 22 23 1 0 23 24 1 0 24 25 1 0 24 28 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (1385) L434655 > (1385) C20H23N5O4 > (1385) 397.433929443359 > (1385) > (1385) 18 > (1385) A > (1385) 5 > (1385) MyriaScreenII > (1385) http://myriascreen.com/ > (1385) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CCOC)=N)C(NCC1OCCC1)=O > (1385) [2-imino-1-(2-methoxyethyl)-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyr imidin-3-yl)]-N-(oxolan-2-ylmethyl)carboxamide > (1385) 9 > (1385) 4 > (1385) 6 > (1385) -3.78858232498169 > (1385) 0.221797287464142 > (1385) 4 > (1385) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.2600 0.0000 C 0 0 0 0 0 0 -1.3000 1.2700 0.0000 C 0 0 0 0 0 0 -2.1700 1.7700 0.0000 C 0 0 0 0 0 0 -3.0400 1.2700 0.0000 N 0 0 0 0 0 0 -3.0400 0.2700 0.0000 C 0 0 0 0 0 0 -2.1800 -0.2400 0.0000 N 0 0 0 0 0 0 -3.9000 -0.2300 0.0000 C 0 0 0 0 0 0 -4.7700 0.2700 0.0000 C 0 0 0 0 0 0 -4.7700 1.2700 0.0000 C 0 0 0 0 0 0 -3.9000 1.7800 0.0000 C 0 0 0 0 0 0 -2.1600 2.7700 0.0000 O 0 0 0 0 0 0 -0.4400 1.7600 0.0000 C 0 0 0 0 0 0 0.4300 1.2600 0.0000 C 0 0 0 0 0 0 0.4200 0.2500 0.0000 C 0 0 0 0 0 0 -0.4400 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4500 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3200 -1.7400 0.0000 C 0 0 0 0 0 0 -1.3200 -2.7400 0.0000 O 0 0 0 0 0 0 -2.1900 -3.2400 0.0000 C 0 0 0 0 0 0 1.2900 -0.2600 0.0000 N 0 0 0 0 0 0 1.3000 1.7600 0.0000 C 0 0 0 0 0 0 2.1600 1.2600 0.0000 N 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.2400 0.0000 C 0 0 0 0 0 0 4.7600 1.7300 0.0000 C 0 0 0 0 0 0 4.7700 2.7300 0.0000 C 0 0 0 0 0 0 3.9000 3.2400 0.0000 C 0 0 0 0 0 0 3.0400 2.7400 0.0000 C 0 0 0 0 0 0 1.3000 2.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 21 1 0 14 15 1 0 14 20 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 21 22 1 0 21 29 2 0 22 23 1 0 23 24 1 0 23 28 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (1386) L434663 > (1386) C21H25N5O3 > (1386) 395.461395263672 > (1386) > (1386) 18 > (1386) B > (1386) 5 > (1386) MyriaScreenII > (1386) http://myriascreen.com/ > (1386) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CCOC)=N)C(NC1CCCCC1)=O > (1386) N-cyclohexyl[2-imino-1-(2-methoxyethyl)-5-oxo(1,6-dihydropyridino[1,2-a]pyridi no[2,3-d]pyrimidin-3-yl)]carboxamide > (1386) 8 > (1386) 4 > (1386) 5 > (1386) -4.32874155044556 > (1386) 1.97783744335175 > (1386) 3 > (1386) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -1.2300 0.4100 0.0000 C 0 0 0 0 0 0 -1.2300 1.4200 0.0000 C 0 0 0 0 0 0 -2.0900 1.9200 0.0000 C 0 0 0 0 0 0 -2.9600 1.4200 0.0000 N 0 0 0 0 0 0 -2.9600 0.4200 0.0000 C 0 0 0 0 0 0 -2.0900 -0.0900 0.0000 N 0 0 0 0 0 0 -3.8200 -0.0800 0.0000 C 0 0 0 0 0 0 -4.6900 0.4200 0.0000 C 0 0 0 0 0 0 -4.6900 1.4200 0.0000 C 0 0 0 0 0 0 -3.8200 1.9200 0.0000 C 0 0 0 0 0 0 -2.0800 2.9200 0.0000 O 0 0 0 0 0 0 -0.3600 1.9200 0.0000 C 0 0 0 0 0 0 0.5100 1.4000 0.0000 C 0 0 0 0 0 0 0.5100 0.4000 0.0000 C 0 0 0 0 0 0 -0.3700 -0.0900 0.0000 N 0 0 0 0 0 0 -0.3700 -1.1000 0.0000 C 0 0 0 0 0 0 -1.2400 -1.5900 0.0000 C 0 0 0 0 0 0 -1.2500 -2.5900 0.0000 O 0 0 0 0 0 0 -2.1100 -3.0900 0.0000 C 0 0 0 0 0 0 1.3700 -0.1100 0.0000 N 0 0 0 0 0 0 1.3800 1.9000 0.0000 C 0 0 0 0 0 0 2.2400 1.4000 0.0000 N 0 0 0 0 0 0 3.1100 1.8900 0.0000 C 0 0 0 0 0 0 4.0200 1.4900 0.0000 C 0 0 0 0 0 0 4.6900 2.2200 0.0000 C 0 0 0 0 0 0 4.1900 3.0900 0.0000 C 0 0 0 0 0 0 3.2200 2.8900 0.0000 C 0 0 0 0 0 0 1.3900 2.9000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 21 1 0 14 15 1 0 14 20 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 21 22 1 0 21 28 2 0 22 23 1 0 23 24 1 0 23 27 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (1387) L434701 > (1387) C20H23N5O3 > (1387) 381.434509277344 > (1387) > (1387) 18 > (1387) C > (1387) 5 > (1387) MyriaScreenII > (1387) http://myriascreen.com/ > (1387) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CCOC)=N)C(NC1CCCC1)=O > (1387) N-cyclopentyl[2-imino-1-(2-methoxyethyl)-5-oxo(1,6-dihydropyridino[1,2-a]pyrid ino[2,3-d]pyrimidin-3-yl)]carboxamide > (1387) 8 > (1387) 4 > (1387) 5 > (1387) -4.09719181060791 > (1387) 1.48021221160889 > (1387) 3 > (1387) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.2400 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 N 0 0 0 0 0 0 -3.0400 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 N 0 0 0 0 0 0 -3.9000 -0.2400 0.0000 C 0 0 0 0 0 0 -4.7600 0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 1.7600 0.0000 C 0 0 0 0 0 0 -2.1600 2.7600 0.0000 O 0 0 0 0 0 0 -0.4300 1.7400 0.0000 C 0 0 0 0 0 0 0.4300 1.2400 0.0000 C 0 0 0 0 0 0 0.4300 0.2300 0.0000 C 0 0 0 0 0 0 -0.4400 -0.2600 0.0000 N 0 0 0 0 0 0 -0.4400 -1.2700 0.0000 C 0 0 0 0 0 0 -1.3100 -1.7600 0.0000 C 0 0 0 0 0 0 -1.3200 -2.7600 0.0000 C 0 0 0 0 0 0 1.2900 -0.2800 0.0000 N 0 0 0 0 0 0 1.3100 1.7400 0.0000 C 0 0 0 0 0 0 1.3100 2.7400 0.0000 O 0 0 0 0 0 0 2.1700 1.2400 0.0000 N 0 0 0 0 0 0 3.0400 1.7300 0.0000 C 0 0 0 0 0 0 3.9000 1.2300 0.0000 C 0 0 0 0 0 0 4.7600 1.7200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 20 1 0 14 15 1 0 14 19 2 0 15 16 1 0 16 17 1 0 17 18 2 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 M END > (1388) L434744 > (1388) C18H17N5O2 > (1388) 335.365478515625 > (1388) > (1388) 18 > (1388) D > (1388) 5 > (1388) MyriaScreenII > (1388) http://myriascreen.com/ > (1388) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CC=C)=N)C(=O)NCC=C > (1388) (2-imino-5-oxo-1-prop-2-enyl(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimidi n-3-yl))-N-prop-2-enylcarboxamide > (1388) 7 > (1388) 4 > (1388) 5 > (1388) -3.95291471481323 > (1388) 1.63587522506714 > (1388) 2 > (1388) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -0.6600 1.7100 0.0000 C 0 0 0 0 0 0 0.3300 1.8800 0.0000 C 0 0 0 0 0 0 0.7900 1.0000 0.0000 C 0 0 0 0 0 0 0.1000 0.2800 0.0000 N 0 0 0 0 0 0 -0.8000 0.7100 0.0000 C 0 0 0 0 0 0 -1.6800 0.2200 0.0000 C 0 0 0 0 0 0 -1.4200 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1200 -1.4600 0.0000 C 0 0 0 0 0 0 -1.8600 -2.4200 0.0000 N 0 0 0 0 0 0 -2.5700 -3.1300 0.0000 O 0 0 0 0 0 0 -0.8900 -2.6900 0.0000 O 0 0 0 0 0 0 -3.0800 -1.2000 0.0000 C 0 0 0 0 0 0 -3.3500 -0.2300 0.0000 C 0 0 0 0 0 0 -2.6300 0.4700 0.0000 C 0 0 0 0 0 0 0.2700 -0.7200 0.0000 C 0 0 0 0 0 0 1.2200 -1.0600 0.0000 C 0 0 0 0 0 0 1.3900 -2.0400 0.0000 C 0 0 0 0 0 0 2.3200 -2.3800 0.0000 N 0 0 0 0 0 0 2.6000 -3.3300 0.0000 C 0 0 0 0 0 0 3.5900 -3.3700 0.0000 N 0 0 0 0 0 0 3.9400 -2.4300 0.0000 C 0 0 0 0 0 0 3.1500 -1.8200 0.0000 C 0 0 0 0 0 0 1.8000 0.8800 0.0000 O 0 0 0 0 0 0 0.7800 2.7800 0.0000 O 0 0 0 0 0 0 -1.3700 2.4000 0.0000 C 0 0 0 0 0 0 -1.1200 3.3700 0.0000 C 0 0 0 0 0 0 -0.1600 3.6400 0.0000 O 0 0 0 0 0 0 -0.1100 4.6400 0.0000 C 0 0 0 0 0 0 -1.0400 4.9800 0.0000 C 0 0 0 0 0 0 -1.6700 4.1900 0.0000 C 0 0 0 0 0 0 -2.3300 2.1300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 23 2 0 4 5 1 0 4 15 1 0 5 6 1 0 6 7 1 0 6 14 2 0 7 8 2 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 2 0 12 13 2 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 22 1 0 19 20 2 0 20 21 1 0 21 22 2 0 25 26 1 0 25 31 2 0 26 27 1 0 26 30 2 0 27 28 1 0 28 29 2 0 29 30 1 0 M CHG 2 9 1 10 -1 M END > (1389) L435635 > (1389) C21H18N4O6 > (1389) 422.397277832031 > (1389) > (1389) 18 > (1389) E > (1389) 5 > (1389) MyriaScreenII > (1389) http://myriascreen.com/ > (1389) C1(=C(C(=O)N(C1c1cc([N+]([O-])=O)ccc1)CCCn1cncc1)O)C(c1occc1)=O > (1389) 4-(2-furylcarbonyl)-3-hydroxy-1-(3-imidazolylpropyl)-5-(3-nitrophenyl)-3-pyrro lin-2-one > (1389) 10 > (1389) 4 > (1389) 8 > (1389) -4.52921152114868 > (1389) 2.46119618415833 > (1389) 6 > (1389) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -0.6600 1.7100 0.0000 C 0 0 0 0 0 0 0.3300 1.8900 0.0000 C 0 0 0 0 0 0 0.8000 1.0100 0.0000 C 0 0 0 0 0 0 0.1000 0.2800 0.0000 N 0 0 0 0 0 0 -0.8000 0.7200 0.0000 C 0 0 0 0 0 0 -1.5800 0.0900 0.0000 C 0 0 0 0 0 0 -1.4700 -0.9000 0.0000 O 0 0 0 0 0 0 -2.3900 -1.3000 0.0000 C 0 0 0 0 0 0 -3.0500 -0.5500 0.0000 C 0 0 0 0 0 0 -2.5500 0.3100 0.0000 C 0 0 0 0 0 0 0.2700 -0.7100 0.0000 C 0 0 0 0 0 0 1.2100 -1.0600 0.0000 C 0 0 0 0 0 0 1.3900 -2.0300 0.0000 C 0 0 0 0 0 0 2.3300 -2.3600 0.0000 N 0 0 0 0 0 0 2.6000 -3.3200 0.0000 C 0 0 0 0 0 0 3.6000 -3.3700 0.0000 N 0 0 0 0 0 0 3.9400 -2.4300 0.0000 C 0 0 0 0 0 0 3.1600 -1.8100 0.0000 C 0 0 0 0 0 0 1.8000 0.8900 0.0000 O 0 0 0 0 0 0 0.7800 2.7900 0.0000 O 0 0 0 0 0 0 -1.3700 2.4200 0.0000 C 0 0 0 0 0 0 -2.3400 2.1400 0.0000 C 0 0 0 0 0 0 -2.5900 1.1800 0.0000 O 0 0 0 0 0 0 -3.5900 1.1100 0.0000 C 0 0 0 0 0 0 -3.9400 2.0300 0.0000 C 0 0 0 0 0 0 -3.1800 2.6800 0.0000 C 0 0 0 0 0 0 -1.1200 3.3700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 19 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 18 1 0 15 16 2 0 16 17 1 0 17 18 2 0 21 22 1 0 21 27 2 0 22 23 1 0 22 26 2 0 23 24 1 0 24 25 2 0 25 26 1 0 M END > (1390) L435694 > (1390) C19H17N3O5 > (1390) 367.361206054688 > (1390) > (1390) 18 > (1390) F > (1390) 5 > (1390) MyriaScreenII > (1390) http://myriascreen.com/ > (1390) C1(=C(C(=O)N(C1c1occc1)CCCn1cncc1)O)C(c1occc1)=O > (1390) 5-(2-furyl)-4-(2-furylcarbonyl)-3-hydroxy-1-(3-imidazolylpropyl)-3-pyrrolin-2- one > (1390) 8 > (1390) 4 > (1390) 8 > (1390) -4.15512561798096 > (1390) 1.91551601886749 > (1390) 5 > (1390) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -0.3500 -0.2100 0.0000 C 0 0 0 0 0 0 0.0600 -1.1100 0.0000 C 0 0 0 0 0 0 -0.6800 -1.7900 0.0000 C 0 0 0 0 0 0 -1.5500 -1.2900 0.0000 C 0 0 0 0 0 0 -1.3400 -0.3100 0.0000 S 0 0 0 0 0 0 -2.4000 -1.7900 0.0000 C 0 0 0 0 0 0 -2.4000 -2.7900 0.0000 C 0 0 0 0 0 0 -1.5400 -3.2900 0.0000 C 0 0 0 0 0 0 -0.6700 -2.7800 0.0000 C 0 0 0 0 0 0 1.0400 -1.3100 0.0000 C 0 0 0 0 0 0 1.3500 -2.2600 0.0000 N 0 0 0 0 0 0 2.3300 -2.4500 0.0000 C 0 0 0 0 0 0 3.0000 -1.7100 0.0000 C 0 0 0 0 0 0 3.9800 -1.9200 0.0000 C 0 0 0 0 0 0 4.6400 -1.1800 0.0000 N 0 0 0 0 0 0 4.3200 -0.2300 0.0000 C 0 0 0 0 0 0 3.3400 -0.0300 0.0000 C 0 0 0 0 0 0 2.6800 -0.7700 0.0000 C 0 0 0 0 0 0 1.7100 -0.5600 0.0000 O 0 0 0 0 0 0 0.1500 0.6700 0.0000 N 0 0 0 0 0 0 -0.3600 1.5300 0.0000 C 0 0 0 0 0 0 -1.3600 1.5200 0.0000 C 0 0 0 0 0 0 -1.9400 0.7100 0.0000 O 0 0 0 0 0 0 -2.9000 1.0200 0.0000 C 0 0 0 0 0 0 -2.9000 2.0200 0.0000 C 0 0 0 0 0 0 -1.9600 2.3300 0.0000 C 0 0 0 0 0 0 -1.6600 3.2900 0.0000 C 0 0 0 0 0 0 -3.7800 2.5200 0.0000 C 0 0 0 0 0 0 -4.6400 2.0100 0.0000 C 0 0 0 0 0 0 -4.6400 1.0100 0.0000 C 0 0 0 0 0 0 -3.7800 0.5200 0.0000 C 0 0 0 0 0 0 0.1300 2.4000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 19 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 1 0 21 22 1 0 21 32 2 0 22 23 1 0 22 26 2 0 23 24 1 0 24 25 1 0 24 31 2 0 25 26 1 0 25 28 2 0 26 27 1 0 28 29 1 0 29 30 2 0 30 31 1 0 M END > (1391) L436003 > (1391) C25H23N3O3S > (1391) 445.542053222656 > (1391) > (1391) 18 > (1391) G > (1391) 5 > (1391) MyriaScreenII > (1391) http://myriascreen.com/ > (1391) c1(c(c2CCCCc2s1)C(NCc1cnccc1)=O)NC(c1oc2ccccc2c1C)=O > (1391) (3-methylbenzo[d]furan-2-yl)-N-{3-[N-(3-pyridylmethyl)carbamoyl](4,5,6,7-tetra hydrobenzo[b]thiophen-2-yl)}carboxamide > (1391) 6 > (1391) 4 > (1391) 4 > (1391) -5.37361240386963 > (1391) 4.61249160766602 > (1391) 3 > (1391) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -1.2900 0.3600 0.0000 C 0 0 0 0 0 0 -1.2900 1.3600 0.0000 C 0 0 0 0 0 0 -2.1600 1.8600 0.0000 C 0 0 0 0 0 0 -3.0300 1.3600 0.0000 N 0 0 0 0 0 0 -3.0300 0.3600 0.0000 C 0 0 0 0 0 0 -2.1600 -0.1400 0.0000 N 0 0 0 0 0 0 -3.9000 -0.1400 0.0000 C 0 0 0 0 0 0 -4.7500 0.3600 0.0000 C 0 0 0 0 0 0 -4.7500 1.3600 0.0000 C 0 0 0 0 0 0 -3.9000 1.8700 0.0000 C 0 0 0 0 0 0 -3.8900 -1.1400 0.0000 C 0 0 0 0 0 0 -2.1500 2.8700 0.0000 O 0 0 0 0 0 0 -0.4300 1.8600 0.0000 C 0 0 0 0 0 0 0.4300 1.3400 0.0000 C 0 0 0 0 0 0 0.4300 0.3400 0.0000 C 0 0 0 0 0 0 -0.4400 -0.1400 0.0000 N 0 0 0 0 0 0 -0.4400 -1.1500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.6500 0.0000 C 0 0 0 0 0 0 -1.4000 -2.6500 0.0000 O 0 0 0 0 0 0 -2.3800 -2.8700 0.0000 C 0 0 0 0 0 0 -2.8800 -2.0100 0.0000 C 0 0 0 0 0 0 -2.2200 -1.2600 0.0000 C 0 0 0 0 0 0 1.2900 -0.1500 0.0000 N 0 0 0 0 0 0 1.3000 1.8400 0.0000 C 0 0 0 0 0 0 2.1700 1.3400 0.0000 N 0 0 0 0 0 0 2.1500 0.3400 0.0000 C 0 0 0 0 0 0 3.0200 -0.1700 0.0000 C 0 0 0 0 0 0 3.8900 0.3200 0.0000 N 0 0 0 0 0 0 3.9000 1.3300 0.0000 C 0 0 0 0 0 0 3.0300 1.8400 0.0000 C 0 0 0 0 0 0 4.7500 -0.1800 0.0000 C 0 0 0 0 0 0 1.3100 2.8400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 24 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 21 22 1 0 24 25 1 0 24 32 2 0 25 26 1 0 25 30 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 31 1 0 29 30 1 0 M END > (1392) L437468 > (1392) C23H24N6O3 > (1392) 432.482208251953 > (1392) > (1392) 18 > (1392) H > (1392) 5 > (1392) MyriaScreenII > (1392) http://myriascreen.com/ > (1392) c12c(c(=O)n3c(n2)c(ccc3)C)cc(c(n1Cc1occc1)=N)C(N1CCN(CC1)C)=O > (1392) 1-(2-furylmethyl)-2-imino-10-methyl-3-[(4-methylpiperazinyl)carbonyl]-1,6-dihy dropyridino[2,3-d]pyridino[1,2-a]pyrimidin-5-one > (1392) 9 > (1392) 4 > (1392) 3 > (1392) -4.57151794433594 > (1392) 1.85930955410004 > (1392) 3 > (1392) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.4900 0.0000 C 0 0 0 0 0 0 -1.3000 2.0100 0.0000 C 0 0 0 0 0 0 -2.1600 1.5000 0.0000 N 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 N 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -3.8900 0.5000 0.0000 C 0 0 0 0 0 0 -3.8900 1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 2.0100 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.2900 3.0100 0.0000 O 0 0 0 0 0 0 0.4400 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 1.4800 0.0000 C 0 0 0 0 0 0 1.2900 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 N 0 0 0 0 0 0 0.4200 -1.0000 0.0000 C 0 0 0 0 0 0 1.2800 -1.5000 0.0000 C 0 0 0 0 0 0 1.2800 -2.5100 0.0000 C 0 0 0 0 0 0 0.4100 -3.0100 0.0000 C 0 0 0 0 0 0 -0.4600 -2.5000 0.0000 C 0 0 0 0 0 0 -0.4600 -1.5000 0.0000 C 0 0 0 0 0 0 2.1600 -0.0200 0.0000 N 0 0 0 0 0 0 2.1600 1.9800 0.0000 C 0 0 0 0 0 0 2.1700 2.9700 0.0000 O 0 0 0 0 0 0 3.0200 1.4800 0.0000 N 0 0 0 0 0 0 3.8900 1.9600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 24 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 24 25 2 0 24 26 1 0 26 27 1 0 M END > (1393) L437662 > (1393) C20H23N5O2 > (1393) 365.435119628906 > (1393) > (1393) 18 > (1393) A > (1393) 6 > (1393) MyriaScreenII > (1393) http://myriascreen.com/ > (1393) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2C1CCCCC1)=N)C(=O)NC > (1393) (1-cyclohexyl-2-imino-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1,2-a ]pyrimidin-3-yl))-N-methylcarboxamide > (1393) 7 > (1393) 4 > (1393) 2 > (1393) -4.47719717025757 > (1393) 2.84608888626099 > (1393) 2 > (1393) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.2700 0.0000 C 0 0 0 0 0 0 -1.3000 1.2700 0.0000 C 0 0 0 0 0 0 -2.1700 1.7800 0.0000 C 0 0 0 0 0 0 -3.0300 1.2800 0.0000 N 0 0 0 0 0 0 -3.0400 0.2700 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2300 0.0000 N 0 0 0 0 0 0 -3.9000 -0.2200 0.0000 C 0 0 0 0 0 0 -4.7600 0.2700 0.0000 C 0 0 0 0 0 0 -4.7600 1.2800 0.0000 C 0 0 0 0 0 0 -3.9000 1.7800 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2300 0.0000 C 0 0 0 0 0 0 -2.1600 2.7800 0.0000 O 0 0 0 0 0 0 -0.4300 1.7800 0.0000 C 0 0 0 0 0 0 0.4300 1.2600 0.0000 C 0 0 0 0 0 0 0.4200 0.2600 0.0000 C 0 0 0 0 0 0 -0.4500 -0.2300 0.0000 N 0 0 0 0 0 0 -0.4500 -1.2300 0.0000 C 0 0 0 0 0 0 -1.3300 -1.7300 0.0000 C 0 0 0 0 0 0 -1.3300 -2.7200 0.0000 C 0 0 0 0 0 0 -0.4600 -3.2300 0.0000 C 0 0 0 0 0 0 0.4100 -2.7400 0.0000 C 0 0 0 0 0 0 0.4100 -1.7300 0.0000 C 0 0 0 0 0 0 1.2900 -0.2400 0.0000 N 0 0 0 0 0 0 1.2900 1.7500 0.0000 C 0 0 0 0 0 0 2.1500 1.2500 0.0000 N 0 0 0 0 0 0 3.0200 1.7400 0.0000 C 0 0 0 0 0 0 3.8800 1.2300 0.0000 C 0 0 0 0 0 0 4.7500 1.7200 0.0000 C 0 0 0 0 0 0 4.7600 2.7100 0.0000 C 0 0 0 0 0 0 3.9000 3.2300 0.0000 C 0 0 0 0 0 0 3.0300 2.7300 0.0000 C 0 0 0 0 0 0 1.3000 2.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 24 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 24 25 1 0 24 32 2 0 25 26 1 0 26 27 1 0 26 31 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 M END > (1394) L437670 > (1394) C25H31N5O2 > (1394) 433.553649902344 > (1394) > (1394) 18 > (1394) B > (1394) 6 > (1394) MyriaScreenII > (1394) http://myriascreen.com/ > (1394) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2C1CCCCC1)=N)C(NC1CCCCC1)=O > (1394) N-cyclohexyl(1-cyclohexyl-2-imino-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]py ridino[1,2-a]pyrimidin-3-yl))carboxamide > (1394) 7 > (1394) 4 > (1394) 3 > (1394) -5.50896263122559 > (1394) 5.12150049209595 > (1394) 2 > (1394) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -1.2200 0.4200 0.0000 C 0 0 0 0 0 0 -1.2200 1.4200 0.0000 C 0 0 0 0 0 0 -2.0800 1.9300 0.0000 C 0 0 0 0 0 0 -2.9500 1.4300 0.0000 N 0 0 0 0 0 0 -2.9600 0.4200 0.0000 C 0 0 0 0 0 0 -2.0900 -0.0800 0.0000 N 0 0 0 0 0 0 -3.8200 -0.0700 0.0000 C 0 0 0 0 0 0 -4.6800 0.4200 0.0000 C 0 0 0 0 0 0 -4.6800 1.4300 0.0000 C 0 0 0 0 0 0 -3.8200 1.9300 0.0000 C 0 0 0 0 0 0 -3.8100 -1.0800 0.0000 C 0 0 0 0 0 0 -2.0800 2.9300 0.0000 O 0 0 0 0 0 0 -0.3500 1.9300 0.0000 C 0 0 0 0 0 0 0.5100 1.4100 0.0000 C 0 0 0 0 0 0 0.5000 0.4200 0.0000 C 0 0 0 0 0 0 -0.3600 -0.0800 0.0000 N 0 0 0 0 0 0 -0.3700 -1.0800 0.0000 C 0 0 0 0 0 0 -1.2400 -1.5700 0.0000 C 0 0 0 0 0 0 -1.2400 -2.5700 0.0000 C 0 0 0 0 0 0 -0.3800 -3.0800 0.0000 C 0 0 0 0 0 0 0.4900 -2.5900 0.0000 C 0 0 0 0 0 0 0.5000 -1.5800 0.0000 C 0 0 0 0 0 0 1.3700 -0.0900 0.0000 N 0 0 0 0 0 0 1.3800 1.9000 0.0000 C 0 0 0 0 0 0 2.2400 1.4000 0.0000 N 0 0 0 0 0 0 3.1000 1.8900 0.0000 C 0 0 0 0 0 0 4.0100 1.4700 0.0000 C 0 0 0 0 0 0 4.6800 2.2100 0.0000 C 0 0 0 0 0 0 4.1900 3.0800 0.0000 C 0 0 0 0 0 0 3.2100 2.8800 0.0000 C 0 0 0 0 0 0 1.3800 2.9000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 24 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 24 25 1 0 24 31 2 0 25 26 1 0 26 27 1 0 26 30 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (1395) L437689 > (1395) C24H29N5O2 > (1395) 419.526763916016 > (1395) > (1395) 18 > (1395) C > (1395) 6 > (1395) MyriaScreenII > (1395) http://myriascreen.com/ > (1395) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2C1CCCCC1)=N)C(NC1CCCC1)=O > (1395) (1-cyclohexyl-2-imino-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1,2-a ]pyrimidin-3-yl))-N-cyclopentylcarboxamide > (1395) 7 > (1395) 4 > (1395) 3 > (1395) -5.27741146087646 > (1395) 4.62387418746948 > (1395) 2 > (1395) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -1.2200 0.1700 0.0000 C 0 0 0 0 0 0 -1.2200 1.1700 0.0000 C 0 0 0 0 0 0 -2.1000 1.6900 0.0000 C 0 0 0 0 0 0 -2.9600 1.1800 0.0000 N 0 0 0 0 0 0 -2.9600 0.1700 0.0000 C 0 0 0 0 0 0 -2.1000 -0.3300 0.0000 N 0 0 0 0 0 0 -3.8300 -0.3200 0.0000 C 0 0 0 0 0 0 -4.6900 0.1700 0.0000 C 0 0 0 0 0 0 -4.6900 1.1800 0.0000 C 0 0 0 0 0 0 -3.8300 1.6900 0.0000 C 0 0 0 0 0 0 -2.0900 2.6800 0.0000 O 0 0 0 0 0 0 -0.3600 1.6800 0.0000 C 0 0 0 0 0 0 0.5000 1.1600 0.0000 C 0 0 0 0 0 0 0.5000 0.1600 0.0000 C 0 0 0 0 0 0 -0.3700 -0.3300 0.0000 N 0 0 0 0 0 0 -0.3700 -1.3200 0.0000 C 0 0 0 0 0 0 0.4900 -1.8400 0.0000 C 0 0 0 0 0 0 0.4800 -2.8300 0.0000 C 0 0 0 0 0 0 1.3700 -0.3400 0.0000 N 0 0 0 0 0 0 1.3800 1.6600 0.0000 C 0 0 0 0 0 0 2.2400 1.1600 0.0000 N 0 0 0 0 0 0 3.1000 1.6500 0.0000 C 0 0 0 0 0 0 4.0100 1.2300 0.0000 C 0 0 0 0 0 0 4.6900 1.9700 0.0000 C 0 0 0 0 0 0 4.1900 2.8300 0.0000 C 0 0 0 0 0 0 3.2100 2.6400 0.0000 C 0 0 0 0 0 0 1.3800 2.6700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 20 1 0 14 15 1 0 14 19 2 0 15 16 1 0 16 17 1 0 17 18 2 0 20 21 1 0 20 27 2 0 21 22 1 0 22 23 1 0 22 26 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > (1396) L438073 > (1396) C20H21N5O2 > (1396) 363.419250488281 > (1396) > (1396) 18 > (1396) D > (1396) 6 > (1396) MyriaScreenII > (1396) http://myriascreen.com/ > (1396) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CC=C)=N)C(NC1CCCC1)=O > (1396) N-cyclopentyl(2-imino-5-oxo-1-prop-2-enyl(1,6-dihydropyridino[1,2-a]pyridino[2 ,3-d]pyrimidin-3-yl))carboxamide > (1396) 7 > (1396) 4 > (1396) 4 > (1396) -4.37812328338623 > (1396) 2.63777852058411 > (1396) 2 > (1396) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -1.1400 -1.0000 0.0000 N 0 0 0 0 0 0 -1.7200 -1.8100 0.0000 C 0 0 0 0 0 0 -2.6800 -1.5100 0.0000 C 0 0 0 0 0 0 -2.6900 -0.5100 0.0000 C 0 0 0 0 0 0 -1.7300 -0.1900 0.0000 C 0 0 0 0 0 0 -1.4300 0.7600 0.0000 O 0 0 0 0 0 0 -3.5500 -0.0100 0.0000 C 0 0 0 0 0 0 -4.4100 -0.5100 0.0000 C 0 0 0 0 0 0 -4.4100 -1.5100 0.0000 C 0 0 0 0 0 0 -3.5500 -2.0100 0.0000 C 0 0 0 0 0 0 -1.4100 -2.7600 0.0000 O 0 0 0 0 0 0 -0.1400 -0.9900 0.0000 C 0 0 0 0 0 0 0.3600 -0.1200 0.0000 C 0 0 0 0 0 0 1.3500 -0.0300 0.0000 N 0 0 0 0 0 0 1.7700 0.8800 0.0000 C 0 0 0 0 0 0 2.7500 1.0200 0.0000 C 0 0 0 0 0 0 2.9500 1.9900 0.0000 C 0 0 0 0 0 0 2.0700 2.4800 0.0000 C 0 0 0 0 0 0 1.3400 1.8000 0.0000 S 0 0 0 0 0 0 2.0600 3.4700 0.0000 C 0 0 0 0 0 0 2.9200 3.9800 0.0000 C 0 0 0 0 0 0 3.7900 3.5000 0.0000 C 0 0 0 0 0 0 3.8000 2.5000 0.0000 C 0 0 0 0 0 0 3.4300 0.2800 0.0000 C 0 0 0 0 0 0 3.1500 -0.6800 0.0000 N 0 0 0 0 0 0 3.8300 -1.4100 0.0000 C 0 0 0 0 0 0 3.5400 -2.3600 0.0000 C 0 0 0 0 0 0 4.1500 -3.1700 0.0000 O 0 0 0 0 0 0 3.5700 -3.9800 0.0000 C 0 0 0 0 0 0 2.6200 -3.7000 0.0000 C 0 0 0 0 0 0 2.6000 -2.7000 0.0000 C 0 0 0 0 0 0 4.4100 0.5100 0.0000 O 0 0 0 0 0 0 -0.1500 0.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 13 14 1 0 13 33 2 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 16 24 1 0 17 18 2 0 17 23 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 24 25 1 0 24 32 2 0 25 26 1 0 26 27 1 0 27 28 1 0 27 31 2 0 28 29 1 0 29 30 2 0 30 31 1 0 M END > (1397) L439932 > (1397) C24H21N3O5S > (1397) 463.513946533203 > (1397) > (1397) 18 > (1397) E > (1397) 6 > (1397) MyriaScreenII > (1397) http://myriascreen.com/ > (1397) N1(C(c2ccccc2C1=O)=O)CC(Nc1c(c2CCCCc2s1)C(NCc1occc1)=O)=O > (1397) 2-(1,3-dioxobenzo[c]azolidin-2-yl)-N-{3-[N-(2-furylmethyl)carbamoyl](4,5,6,7-t etrahydrobenzo[b]thiophen-2-yl)}acetamide > (1397) 8 > (1397) 4 > (1397) 4 > (1397) -4.53361701965332 > (1397) 1.85569655895233 > (1397) 5 > (1397) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.1500 0.0200 0.0000 C 0 0 0 0 0 0 -0.3600 -0.9600 0.0000 C 0 0 0 0 0 0 -1.3500 -1.0600 0.0000 N 0 0 0 0 0 0 -1.7600 -0.1500 0.0000 C 0 0 0 0 0 0 -1.0100 0.5100 0.0000 C 0 0 0 0 0 0 -1.2100 1.4900 0.0000 C 0 0 0 0 0 0 -2.1500 1.8000 0.0000 C 0 0 0 0 0 0 -2.9000 1.1400 0.0000 C 0 0 0 0 0 0 -2.7000 0.1600 0.0000 C 0 0 0 0 0 0 -2.3600 2.7900 0.0000 Br 0 0 0 0 0 0 -1.8500 -1.9200 0.0000 C 0 0 0 0 0 0 -2.8600 -1.9200 0.0000 C 0 0 0 0 0 0 -3.3600 -2.7900 0.0000 C 0 0 0 0 0 0 0.3100 -1.7000 0.0000 O 0 0 0 0 0 0 0.7600 0.4200 0.0000 C 0 0 0 0 0 0 0.8700 1.4200 0.0000 C 0 0 0 0 0 0 1.8500 1.6400 0.0000 N 0 0 0 0 0 0 2.3500 0.7700 0.0000 C 0 0 0 0 0 0 1.6900 0.0200 0.0000 S 0 0 0 0 0 0 3.3600 0.6800 0.0000 S 0 0 0 0 0 0 0.1200 2.0900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 2 0 2 3 1 0 2 14 2 0 3 4 1 0 3 11 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 11 12 1 0 12 13 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 21 2 0 17 18 1 0 18 19 1 0 18 20 2 0 M END > (1398) L440000 > (1398) C14H11BrN2O2S2 > (1398) 383.289611816406 > (1398) > (1398) 18 > (1398) F > (1398) 6 > (1398) MyriaScreenII > (1398) http://myriascreen.com/ > (1398) C1(/C(N(CCC)c2c1cc(cc2)Br)=O)=C1\C(NC(S1)=S)=O > (1398) 5-(5-bromo-2-oxo-1-propylbenzo[d]azolin-3-ylidene)-2-thioxo-1,3-thiazolidin-4- one > (1398) 4 > (1398) 4 > (1398) 2 > (1398) -4.21777725219727 > (1398) 2.85439538955688 > (1398) 2 > (1398) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.2400 0.0000 C 0 0 0 0 0 0 -0.8700 1.2400 0.0000 C 0 0 0 0 0 0 -1.7400 1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2600 0.0000 N 0 0 0 0 0 0 -2.6100 0.2600 0.0000 C 0 0 0 0 0 0 -1.7400 -0.2500 0.0000 N 0 0 0 0 0 0 -3.4600 -0.2400 0.0000 C 0 0 0 0 0 0 -4.3200 0.2600 0.0000 C 0 0 0 0 0 0 -4.3200 1.2600 0.0000 C 0 0 0 0 0 0 -3.4600 1.7600 0.0000 C 0 0 0 0 0 0 -1.7400 2.7600 0.0000 O 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 0.8600 1.2400 0.0000 C 0 0 0 0 0 0 0.8600 0.2400 0.0000 C 0 0 0 0 0 0 -0.0100 -0.2500 0.0000 N 0 0 0 0 0 0 -0.0100 -1.2600 0.0000 C 0 0 0 0 0 0 -0.8800 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8900 -2.7600 0.0000 C 0 0 0 0 0 0 1.7200 -0.2700 0.0000 N 0 0 0 0 0 0 1.7300 1.7300 0.0000 C 0 0 0 0 0 0 1.7400 2.7400 0.0000 O 0 0 0 0 0 0 2.5900 1.2300 0.0000 N 0 0 0 0 0 0 3.4600 1.7300 0.0000 C 0 0 0 0 0 0 4.3200 1.2200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 20 1 0 14 15 1 0 14 19 2 0 15 16 1 0 16 17 1 0 17 18 2 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 M END > (1399) L440043 > (1399) C17H17N5O2 > (1399) 323.3544921875 > (1399) > (1399) 18 > (1399) G > (1399) 6 > (1399) MyriaScreenII > (1399) http://myriascreen.com/ > (1399) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CC=C)=N)C(=O)NCC > (1399) N-ethyl(2-imino-5-oxo-1-prop-2-enyl(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]p yrimidin-3-yl))carboxamide > (1399) 7 > (1399) 4 > (1399) 4 > (1399) -3.79847574234009 > (1399) 1.35680031776428 > (1399) 2 > (1399) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.4400 0.2400 0.0000 C 0 0 0 0 0 0 -0.4400 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 N 0 0 0 0 0 0 -2.1800 0.2500 0.0000 C 0 0 0 0 0 0 -1.3100 -0.2400 0.0000 N 0 0 0 0 0 0 -3.0400 -0.2400 0.0000 C 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 1.2500 0.0000 C 0 0 0 0 0 0 -3.0400 1.7600 0.0000 C 0 0 0 0 0 0 -1.3000 2.7600 0.0000 O 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 1.2900 1.2300 0.0000 C 0 0 0 0 0 0 1.2900 0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -0.2600 0.0000 N 0 0 0 0 0 0 0.4100 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4600 -2.7600 0.0000 C 0 0 0 0 0 0 2.1500 -0.2700 0.0000 N 0 0 0 0 0 0 2.1600 1.7300 0.0000 C 0 0 0 0 0 0 2.1600 2.7300 0.0000 O 0 0 0 0 0 0 3.0200 1.2300 0.0000 N 0 0 0 0 0 0 3.9000 1.7300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 20 1 0 14 15 1 0 14 19 2 0 15 16 1 0 16 17 1 0 17 18 2 0 20 21 2 0 20 22 1 0 22 23 1 0 M END > (1400) L440051 > (1400) C16H15N5O2 > (1400) 309.327606201172 > (1400) > (1400) 18 > (1400) H > (1400) 6 > (1400) MyriaScreenII > (1400) http://myriascreen.com/ > (1400) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CC=C)=N)C(=O)NC > (1400) (2-imino-5-oxo-1-prop-2-enyl(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimidi n-3-yl))-N-methylcarboxamide > (1400) 7 > (1400) 4 > (1400) 3 > (1400) -3.57791376113892 > (1400) 0.859995245933533 > (1400) 2 > (1400) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -4.6600 -1.1800 0.0000 C 0 0 0 0 0 0 -3.7700 -0.7200 0.0000 C 0 0 0 0 0 0 -2.9000 -1.2100 0.0000 C 0 0 0 0 0 0 -2.0500 -0.7200 0.0000 C 0 0 0 0 0 0 -2.0500 0.2600 0.0000 C 0 0 0 0 0 0 -1.1800 0.7800 0.0000 N 0 0 0 0 0 0 -0.3100 0.2600 0.0000 C 0 0 0 0 0 0 -0.3100 -0.7200 0.0000 O 0 0 0 0 0 0 0.5800 0.7800 0.0000 C 0 0 0 0 0 0 1.4500 0.2600 0.0000 C 0 0 0 0 0 0 2.3300 0.7800 0.0000 C 0 0 0 0 0 0 3.2000 0.2600 0.0000 C 0 0 0 0 0 0 4.0700 0.7800 0.0000 C 0 0 0 0 0 0 4.9900 0.4800 0.0000 S 0 0 0 0 0 0 5.5600 1.2900 0.0000 C 0 0 0 0 0 0 4.9900 2.0800 0.0000 C 0 0 0 0 0 0 4.0700 1.7800 0.0000 C 0 0 0 0 0 0 -2.9000 0.7800 0.0000 C 0 0 0 0 0 0 -3.7700 0.2600 0.0000 C 0 0 0 0 0 0 -5.1500 -0.2900 0.0000 F 0 0 0 0 0 0 -5.5600 -1.6700 0.0000 F 0 0 0 0 0 0 -4.2000 -2.0800 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 2 0 2 19 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 18 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 2 0 M END > (1401) ST030867 > (1401) C16H16F3NOS > (1401) 327.370391845703 > (1401) > (1401) 18 > (1401) A > (1401) 7 > (1401) MyriaScreenII > (1401) http://myriascreen.com/ > (1401) C(c1ccc(NC(=O)CCCCc2sccc2)cc1)(F)(F)F > (1401) 5-(2-thienyl)-N-[4-(trifluoromethyl)phenyl]pentanamide > (1401) 2 > (1401) 4 > (1401) 5 > (1401) -4.84241104125977 > (1401) 5.36085891723633 > (1401) 1 > (1401) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 4.6300 -0.3100 0.0000 N 0 0 0 0 0 0 4.3300 0.6600 0.0000 C 0 0 0 0 0 0 3.3500 0.6400 0.0000 N 0 0 0 0 0 0 3.0400 -0.2800 0.0000 S 0 0 0 0 0 0 3.8400 -0.8900 0.0000 C 0 0 0 0 0 0 3.8400 -1.8800 0.0000 S 0 0 0 0 0 0 2.9700 -2.3800 0.0000 C 0 0 0 0 0 0 2.1000 -1.8800 0.0000 C 0 0 0 0 0 0 2.1000 -0.8600 0.0000 C 0 0 0 0 0 0 1.2400 -0.3600 0.0000 C 0 0 0 0 0 0 0.3600 -0.8600 0.0000 C 0 0 0 0 0 0 -0.5000 -0.3600 0.0000 C 0 0 0 0 0 0 -1.3600 -0.8600 0.0000 N 0 0 0 0 0 0 -2.2400 -0.3600 0.0000 C 0 0 0 0 0 0 -2.2400 0.6400 0.0000 C 0 0 0 0 0 0 -3.1000 1.1500 0.0000 C 0 0 0 0 0 0 -3.9600 0.6400 0.0000 C 0 0 0 0 0 0 -4.8300 1.1500 0.0000 Cl 0 0 0 0 0 0 -3.9600 -0.3600 0.0000 C 0 0 0 0 0 0 -3.1000 -0.8600 0.0000 C 0 0 0 0 0 0 -0.5000 0.6400 0.0000 O 0 0 0 0 0 0 0.3600 -1.8800 0.0000 C 0 0 0 0 0 0 1.2400 -2.3800 0.0000 C 0 0 0 0 0 0 4.8300 1.5200 0.0000 S 0 0 0 0 0 0 4.3400 2.3800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 2 24 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 23 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 22 1 0 12 13 1 0 12 21 2 0 13 14 1 0 14 15 1 0 14 20 2 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 22 23 2 0 24 25 1 0 M END > (1402) ST030887 > (1402) C17H14ClN3OS3 > (1402) 407.968475341797 > (1402) > (1402) 18 > (1402) B > (1402) 7 > (1402) MyriaScreenII > (1402) http://myriascreen.com/ > (1402) n1c(nsc1SCc1ccc(C(Nc2ccc(cc2)Cl)=O)cc1)SC > (1402) N-(4-chlorophenyl){4-[(3-methylthio(1,2,4-thiadiazol-5-ylthio))methyl]phenyl}c arboxamide > (1402) 4 > (1402) 4 > (1402) 3 > (1402) -5.25855588912964 > (1402) 5.29893016815186 > (1402) 1 > (1402) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 3.4800 -0.2400 0.0000 C 0 0 0 0 0 0 2.6100 0.2700 0.0000 C 0 0 0 0 0 0 1.7500 -0.2400 0.0000 S 0 0 0 0 0 0 0.8800 0.2700 0.0000 C 0 0 0 0 0 0 0.0100 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8800 0.2700 0.0000 N 0 0 0 0 0 0 -1.7500 -0.2400 0.0000 C 0 0 0 0 0 0 -1.7500 -1.2500 0.0000 O 0 0 0 0 0 0 -2.6100 0.2400 0.0000 C 0 0 0 0 0 0 -2.6100 1.2500 0.0000 C 0 0 0 0 0 0 -3.4800 1.7300 0.0000 C 0 0 0 0 0 0 -4.3400 1.2500 0.0000 C 0 0 0 0 0 0 -4.3400 0.2400 0.0000 C 0 0 0 0 0 0 -3.4800 -0.2400 0.0000 C 0 0 0 0 0 0 0.0100 -1.2200 0.0000 O 0 0 0 0 0 0 2.6100 1.2500 0.0000 N 0 0 0 0 0 0 3.4800 1.7600 0.0000 C 0 0 0 0 0 0 4.3400 1.2500 0.0000 C 0 0 0 0 0 0 4.3400 0.2700 0.0000 C 0 0 0 0 0 0 3.4800 -1.2500 0.0000 C 0 0 0 0 0 0 4.3400 -1.7600 0.0000 O 0 0 0 0 0 0 2.6100 -1.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 19 2 0 1 20 1 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 2 0 20 22 1 0 M END > (1403) ST030914 > (1403) C15H12N2O4S > (1403) 316.337371826172 > (1403) > (1403) 18 > (1403) C > (1403) 7 > (1403) MyriaScreenII > (1403) http://myriascreen.com/ > (1403) c1(c(SCC(NC(=O)c2ccccc2)=O)nccc1)C(=O)O > (1403) 2-[2-oxo-2-(phenylcarbonylamino)ethylthio]pyridine-3-carboxylic acid > (1403) 6 > (1403) 4 > (1403) 5 > (1403) -3.65473127365112 > (1403) 1.79404819011688 > (1403) 4 > (1403) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.9600 -0.3100 0.0000 C 0 0 0 0 0 0 2.0600 0.7000 0.0000 N 0 0 0 0 0 0 3.0200 0.8900 0.0000 C 0 0 0 0 0 0 3.5400 0.0500 0.0000 C 0 0 0 0 0 0 2.8700 -0.7100 0.0000 N 0 0 0 0 0 0 4.5400 0.0800 0.0000 C 0 0 0 0 0 0 5.0200 0.9600 0.0000 C 0 0 0 0 0 0 4.4800 1.8100 0.0000 C 0 0 0 0 0 0 3.4900 1.7900 0.0000 C 0 0 0 0 0 0 1.1100 -0.8200 0.0000 S 0 0 0 0 0 0 0.2200 -0.3400 0.0000 C 0 0 0 0 0 0 -0.6200 -0.8200 0.0000 C 0 0 0 0 0 0 -1.5300 -0.3100 0.0000 N 0 0 0 0 0 0 -2.3800 -0.8000 0.0000 C 0 0 0 0 0 0 -2.3800 -1.8100 0.0000 O 0 0 0 0 0 0 -3.2600 -0.3100 0.0000 C 0 0 0 0 0 0 -3.2600 0.6900 0.0000 C 0 0 0 0 0 0 -4.1100 1.1800 0.0000 C 0 0 0 0 0 0 -5.0200 0.6900 0.0000 C 0 0 0 0 0 0 -5.0200 -0.3100 0.0000 C 0 0 0 0 0 0 -4.1300 -0.8200 0.0000 C 0 0 0 0 0 0 -0.6200 -1.7900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 22 2 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (1404) ST030924 > (1404) C16H13N3O2S > (1404) 311.364227294922 > (1404) > (1404) 18 > (1404) D > (1404) 7 > (1404) MyriaScreenII > (1404) http://myriascreen.com/ > (1404) c1(nc2ccccc2[nH]1)SCC(NC(=O)c1ccccc1)=O > (1404) N-(2-benzimidazol-2-ylthioacetyl)benzamide > (1404) 5 > (1404) 4 > (1404) 2 > (1404) -4.12422609329224 > (1404) 2.82831692695618 > (1404) 2 > (1404) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 3.6200 -0.3900 0.0000 N 0 0 0 0 0 0 2.7000 0.0100 0.0000 C 0 0 0 0 0 0 2.8100 1.0100 0.0000 N 0 0 0 0 0 0 3.7700 1.2100 0.0000 N 0 0 0 0 0 0 4.2800 0.3700 0.0000 C 0 0 0 0 0 0 1.8500 -0.5000 0.0000 S 0 0 0 0 0 0 0.9600 -0.0200 0.0000 C 0 0 0 0 0 0 0.1300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.7900 0.0100 0.0000 N 0 0 0 0 0 0 -1.6400 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6400 -1.4900 0.0000 O 0 0 0 0 0 0 -2.5200 0.0100 0.0000 C 0 0 0 0 0 0 -3.4000 -0.5000 0.0000 C 0 0 0 0 0 0 -4.2800 0.0100 0.0000 C 0 0 0 0 0 0 -4.2800 1.0000 0.0000 C 0 0 0 0 0 0 -3.3800 1.4900 0.0000 C 0 0 0 0 0 0 -2.5200 1.0000 0.0000 C 0 0 0 0 0 0 0.1300 -1.4700 0.0000 O 0 0 0 0 0 0 3.8200 -1.3600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (1405) ST030927 > (1405) C12H12N4O2S > (1405) 276.319030761719 > (1405) > (1405) 18 > (1405) E > (1405) 7 > (1405) MyriaScreenII > (1405) http://myriascreen.com/ > (1405) n1(c(nnc1)SCC(NC(=O)c1ccccc1)=O)C > (1405) N-[2-(4-methyl(1,2,4-triazol-3-ylthio))acetyl]benzamide > (1405) 6 > (1405) 4 > (1405) 3 > (1405) -3.43073678016663 > (1405) 1.03641951084137 > (1405) 2 > (1405) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 3.1100 -0.3900 0.0000 N 0 0 0 0 0 0 3.7800 0.3700 0.0000 C 0 0 0 0 0 0 3.2600 1.2100 0.0000 N 0 0 0 0 0 0 2.3100 1.0100 0.0000 N 0 0 0 0 0 0 2.2000 0.0100 0.0000 C 0 0 0 0 0 0 1.3500 -0.5000 0.0000 S 0 0 0 0 0 0 0.4600 -0.0200 0.0000 C 0 0 0 0 0 0 -0.3800 -0.5000 0.0000 C 0 0 0 0 0 0 -1.2900 0.0100 0.0000 N 0 0 0 0 0 0 -2.1400 -0.4800 0.0000 C 0 0 0 0 0 0 -2.1400 -1.4900 0.0000 O 0 0 0 0 0 0 -3.0200 0.0100 0.0000 C 0 0 0 0 0 0 -3.0200 1.0000 0.0000 C 0 0 0 0 0 0 -3.8700 1.4900 0.0000 C 0 0 0 0 0 0 -4.7800 1.0000 0.0000 C 0 0 0 0 0 0 -4.7800 0.0100 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.3800 -1.4700 0.0000 O 0 0 0 0 0 0 4.7800 0.3900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 2 19 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (1406) ST030929 > (1406) C11H11N5O2S > (1406) 277.306854248047 > (1406) > (1406) 18 > (1406) F > (1406) 7 > (1406) MyriaScreenII > (1406) http://myriascreen.com/ > (1406) n1c(n[nH]c1SCC(NC(=O)c1ccccc1)=O)N > (1406) N-[2-(3-amino(1H-1,2,4-triazol-5-ylthio))acetyl]benzamide > (1406) 7 > (1406) 4 > (1406) 3 > (1406) -2.96381783485413 > (1406) 0.421610295772552 > (1406) 2 > (1406) 4 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.5700 -0.2600 0.0000 C 0 0 0 0 0 0 0.3200 -0.7400 0.0000 C 0 0 0 0 0 0 0.1000 -1.7100 0.0000 C 0 0 0 0 0 0 -0.8700 -1.8200 0.0000 C 0 0 0 0 0 0 -1.2900 -0.9300 0.0000 S 0 0 0 0 0 0 -1.5100 -2.6000 0.0000 C 0 0 0 0 0 0 -1.4400 -3.5700 0.0000 C 0 0 0 0 0 0 -0.6700 -4.2400 0.0000 C 0 0 0 0 0 0 0.3000 -4.0900 0.0000 C 0 0 0 0 0 0 0.9700 -3.3500 0.0000 C 0 0 0 0 0 0 0.8700 -2.3800 0.0000 C 0 0 0 0 0 0 1.2400 -0.3300 0.0000 C 0 0 0 0 0 0 2.0600 -0.9300 0.0000 O 0 0 0 0 0 0 1.3600 0.6300 0.0000 O 0 0 0 0 0 0 2.3100 1.0400 0.0000 C 0 0 0 0 0 0 -0.5700 0.7400 0.0000 N 0 0 0 0 0 0 -1.4400 1.2700 0.0000 C 0 0 0 0 0 0 -1.4400 2.2700 0.0000 C 0 0 0 0 0 0 -0.5700 2.7500 0.0000 C 0 0 0 0 0 0 0.3200 2.2300 0.0000 Cl 0 0 0 0 0 0 -0.5700 3.7600 0.0000 C 0 0 0 0 0 0 -1.4400 4.2400 0.0000 C 0 0 0 0 0 0 -2.3100 3.7600 0.0000 C 0 0 0 0 0 0 -2.3100 2.7500 0.0000 C 0 0 0 0 0 0 -2.3100 0.7400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 2 0 12 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 17 25 2 0 18 19 1 0 18 24 2 0 19 20 1 0 19 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (1407) ST030932 > (1407) C19H20ClNO3S > (1407) 377.891448974609 > (1407) > (1407) 18 > (1407) G > (1407) 7 > (1407) MyriaScreenII > (1407) http://myriascreen.com/ > (1407) c1(c(c2CCCCCCc2s1)C(=O)OC)NC(c1c(Cl)cccc1)=O > (1407) methyl 2-[(2-chlorophenyl)carbonylamino]-4,5,6,7,8,9-hexahydrocycloocta[2,1-b] thiophene-3-carboxylate > (1407) 4 > (1407) 3 > (1407) 3 > (1407) -5.44219541549683 > (1407) 6.17307615280151 > (1407) 3 > (1407) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.6600 -2.0600 0.0000 N 0 0 0 0 0 0 1.5400 -1.5700 0.0000 C 0 0 0 0 0 0 2.2700 -2.2200 0.0000 N 0 0 0 0 0 0 1.8300 -3.1000 0.0000 O 0 0 0 0 0 0 0.8800 -3.0400 0.0000 C 0 0 0 0 0 0 0.2400 -3.8100 0.0000 C 0 0 0 0 0 0 -0.7400 -3.5900 0.0000 C 0 0 0 0 0 0 -1.4000 -4.4100 0.0000 C 0 0 0 0 0 0 -2.4100 -4.2400 0.0000 Cl 0 0 0 0 0 0 -1.0700 -5.3200 0.0000 C 0 0 0 0 0 0 -0.0200 -5.5400 0.0000 C 0 0 0 0 0 0 0.6000 -4.7200 0.0000 C 0 0 0 0 0 0 1.5400 -0.5500 0.0000 C 0 0 0 0 0 0 0.6600 -0.0500 0.0000 C 0 0 0 0 0 0 0.6600 0.9300 0.0000 C 0 0 0 0 0 0 1.5400 1.4600 0.0000 C 0 0 0 0 0 0 1.5400 2.4400 0.0000 N 0 0 0 0 0 0 0.6600 2.9900 0.0000 C 0 0 0 0 0 0 0.6600 3.9700 0.0000 C 0 0 0 0 0 0 -0.0600 4.6800 0.0000 S 0 0 0 0 0 0 0.3800 5.5400 0.0000 C 0 0 0 0 0 0 1.3200 5.4300 0.0000 C 0 0 0 0 0 0 1.5400 4.5000 0.0000 C 0 0 0 0 0 0 -0.2000 2.5000 0.0000 O 0 0 0 0 0 0 2.4100 0.9300 0.0000 C 0 0 0 0 0 0 2.4100 -0.0500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 2 13 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 12 2 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 13 14 1 0 13 26 2 0 14 15 2 0 15 16 1 0 16 17 1 0 16 25 2 0 17 18 1 0 18 19 1 0 18 24 2 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 22 23 1 0 25 26 1 0 M END > (1408) ST030965 > (1408) C19H12ClN3O2S > (1408) 381.842010498047 > (1408) > (1408) 18 > (1408) H > (1408) 7 > (1408) MyriaScreenII > (1408) http://myriascreen.com/ > (1408) n1c(noc1c1cc(Cl)ccc1)c1ccc(NC(c2sccc2)=O)cc1 > (1408) N-{4-[5-(3-chlorophenyl)(1,2,4-oxadiazol-3-yl)]phenyl}-2-thienylcarboxamide > (1408) 5 > (1408) 4 > (1408) 2 > (1408) -4.91245698928833 > (1408) 4.4941668510437 > (1408) 2 > (1408) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 29 0 0 0 0 0 0 0 0999 V2000 -4.7400 -2.5900 0.0000 C 0 0 0 0 0 0 -3.7400 -2.5900 0.0000 C 0 0 0 0 0 0 -3.2600 -1.7300 0.0000 N 0 0 0 0 0 0 -2.2500 -1.7300 0.0000 C 0 0 0 0 0 0 -1.7700 -2.5900 0.0000 N 0 0 0 0 0 0 -2.2500 -3.4500 0.0000 C 0 0 0 0 0 0 -3.2600 -3.4500 0.0000 C 0 0 0 0 0 0 -1.7300 -4.3100 0.0000 C 0 0 0 0 0 0 -1.7700 -0.8600 0.0000 S 0 0 0 0 0 0 -0.7700 -0.8600 0.0000 C 0 0 0 0 0 0 -0.2400 0.0000 0.0000 C 0 0 0 0 0 0 0.7700 0.0000 0.0000 N 0 0 0 0 0 0 1.2500 0.8600 0.0000 N 0 0 0 0 0 0 2.2500 0.8600 0.0000 C 0 0 0 0 0 0 2.7300 0.0000 0.0000 O 0 0 0 0 0 0 2.7300 1.7300 0.0000 C 0 0 0 0 0 0 3.7400 1.7300 0.0000 O 0 0 0 0 0 0 4.2700 2.5900 0.0000 C 0 0 0 0 0 0 5.2700 2.5900 0.0000 C 0 0 0 0 0 0 5.7500 1.7300 0.0000 Cl 0 0 0 0 0 0 5.7500 3.4500 0.0000 C 0 0 0 0 0 0 5.2700 4.3100 0.0000 C 0 0 0 0 0 0 4.2700 4.3100 0.0000 C 0 0 0 0 0 0 3.7400 3.4500 0.0000 C 0 0 0 0 0 0 -0.7700 0.8600 0.0000 O 0 0 0 0 0 0 -4.7400 -1.6000 0.0000 F 0 0 0 0 0 0 -4.7400 -3.6100 0.0000 F 0 0 0 0 0 0 -5.7500 -2.5900 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 6 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 25 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (1409) ST031036 > (1409) C16H14ClF3N4O3S > (1409) 434.826232910156 > (1409) > (1409) 18 > (1409) A > (1409) 8 > (1409) MyriaScreenII > (1409) http://myriascreen.com/ > (1409) C(c1nc(SCC(NNC(=O)COc2c(Cl)cccc2)=O)nc(c1)C)(F)(F)F > (1409) 2-(2-chlorophenoxy)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-ylthio]acety lamino}acetamide > (1409) 7 > (1409) 4 > (1409) 7 > (1409) -3.8652458190918 > (1409) 1.39277517795563 > (1409) 3 > (1409) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -2.5400 -3.2500 0.0000 C 0 0 0 0 0 0 -2.5400 -2.2500 0.0000 C 0 0 0 0 0 0 -1.6700 -1.7200 0.0000 C 0 0 0 0 0 0 -1.6700 -0.7200 0.0000 C 0 0 0 0 0 0 -0.8100 -0.2400 0.0000 N 0 0 0 0 0 0 -0.8100 0.7700 0.0000 C 0 0 0 0 0 0 -1.6700 1.2400 0.0000 O 0 0 0 0 0 0 0.0500 1.2400 0.0000 C 0 0 0 0 0 0 0.0500 2.2500 0.0000 O 0 0 0 0 0 0 0.9100 2.7700 0.0000 C 0 0 0 0 0 0 0.9100 3.7800 0.0000 C 0 0 0 0 0 0 1.7700 4.2600 0.0000 C 0 0 0 0 0 0 2.6300 3.7800 0.0000 C 0 0 0 0 0 0 3.5200 4.2600 0.0000 Cl 0 0 0 0 0 0 2.6300 2.7700 0.0000 C 0 0 0 0 0 0 1.7700 2.2500 0.0000 C 0 0 0 0 0 0 -2.5400 -0.2400 0.0000 C 0 0 0 0 0 0 -3.4000 -0.7200 0.0000 C 0 0 0 0 0 0 -3.4000 -1.7200 0.0000 C 0 0 0 0 0 0 -2.5400 0.7700 0.0000 Cl 0 0 0 0 0 0 -2.5400 -4.2600 0.0000 F 0 0 0 0 0 0 -3.5200 -3.2500 0.0000 F 0 0 0 0 0 0 -1.5100 -3.2500 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 3 1 0 2 19 2 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 17 18 2 0 17 20 1 0 18 19 1 0 M END > (1410) ST031101 > (1410) C15H10Cl2F3NO2 > (1410) 364.150543212891 > (1410) > (1410) 18 > (1410) B > (1410) 8 > (1410) MyriaScreenII > (1410) http://myriascreen.com/ > (1410) C(c1cc(NC(=O)COc2ccc(cc2)Cl)c(cc1)Cl)(F)(F)F > (1410) 2-(4-chlorophenoxy)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide > (1410) 3 > (1410) 4 > (1410) 2 > (1410) -4.52852773666382 > (1410) 4.34772634506226 > (1410) 2 > (1410) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -1.7900 1.0500 0.0000 C 0 0 0 0 0 0 -2.0000 0.0600 0.0000 C 0 0 0 0 0 0 -3.0000 -0.0300 0.0000 N 0 0 0 0 0 0 -3.4000 0.8600 0.0000 N 0 0 0 0 0 0 -2.6600 1.5200 0.0000 C 0 0 0 0 0 0 -2.7600 2.5400 0.0000 C 0 0 0 0 0 0 -4.3900 1.0500 0.0000 C 0 0 0 0 0 0 -3.5900 -0.8300 0.0000 C 0 0 0 0 0 0 -4.5800 -0.7300 0.0000 C 0 0 0 0 0 0 -5.1800 -1.5200 0.0000 C 0 0 0 0 0 0 -4.7700 -2.4500 0.0000 C 0 0 0 0 0 0 -3.7800 -2.5400 0.0000 C 0 0 0 0 0 0 -3.1900 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3200 -0.6700 0.0000 O 0 0 0 0 0 0 -0.9200 1.5200 0.0000 N 0 0 0 0 0 0 -0.0500 1.0500 0.0000 C 0 0 0 0 0 0 -0.0500 0.0300 0.0000 O 0 0 0 0 0 0 0.8400 1.5200 0.0000 C 0 0 0 0 0 0 1.7000 1.0200 0.0000 C 0 0 0 0 0 0 1.7000 0.0300 0.0000 C 0 0 0 0 0 0 2.5700 -0.4800 0.0000 C 0 0 0 0 0 0 3.4400 0.0300 0.0000 C 0 0 0 0 0 0 4.3100 -0.4800 0.0000 N 0 0 0 0 0 0 4.3100 -1.4900 0.0000 O 0 0 0 0 0 0 5.1800 0.0000 0.0000 O 0 0 0 0 0 0 3.4400 1.0200 0.0000 C 0 0 0 0 0 0 2.5700 1.5200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 1 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 19 27 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 26 1 0 23 24 1 0 23 25 2 0 26 27 2 0 M CHG 2 23 1 24 -1 M END > (1411) ST031119 > (1411) C19H18N4O4 > (1411) 366.37646484375 > (1411) > (1411) 18 > (1411) C > (1411) 8 > (1411) MyriaScreenII > (1411) http://myriascreen.com/ > (1411) c1(c(n(c2ccccc2)n(c1C)C)=O)NC(=O)Cc1ccc([N+]([O-])=O)cc1 > (1411) N-(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))-2-(4-nitrophenyl)acetamide > (1411) 8 > (1411) 4 > (1411) 1 > (1411) -4.51696825027466 > (1411) 3.12911558151245 > (1411) 4 > (1411) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 2.5800 -1.0100 0.0000 C 0 0 0 0 0 0 1.7200 -0.5200 0.0000 C 0 0 0 0 0 0 1.7200 0.5400 0.0000 C 0 0 0 0 0 0 0.8500 1.0300 0.0000 C 0 0 0 0 0 0 0.0100 0.5200 0.0000 C 0 0 0 0 0 0 -0.8500 1.0100 0.0000 N 0 0 0 0 0 0 -1.7200 0.5200 0.0000 C 0 0 0 0 0 0 -2.5800 1.0100 0.0000 C 0 0 0 0 0 0 -2.5800 2.0100 0.0000 O 0 0 0 0 0 0 -3.4500 0.5200 0.0000 N 0 0 0 0 0 0 0.0100 -0.5000 0.0000 C 0 0 0 0 0 0 0.8500 -1.0100 0.0000 C 0 0 0 0 0 0 3.4500 -0.5200 0.0000 O 0 0 0 0 0 0 2.5800 -2.0100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 2 0 2 12 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 11 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 2 0 M END > (1412) ST031145 > (1412) C9H11N3O2 > (1412) 193.205352783203 > (1412) > (1412) 18 > (1412) D > (1412) 8 > (1412) MyriaScreenII > (1412) http://myriascreen.com/ > (1412) C(c1ccc(NCC(=O)N)cc1)(=O)N > (1412) 4-[(carbamoylmethyl)amino]benzamide > (1412) 5 > (1412) 4 > (1412) 2 > (1412) -2.223149061203 > (1412) -0.659198701381683 > (1412) 2 > (1412) 5 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.8400 -0.2300 0.0000 C 0 0 0 0 0 0 -0.0200 0.2800 0.0000 N 0 0 0 0 0 0 -0.8800 -0.2300 0.0000 C 0 0 0 0 0 0 -1.7400 0.2800 0.0000 O 0 0 0 0 0 0 -2.6000 -0.2300 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2400 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7200 0.0000 C 0 0 0 0 0 0 -4.3200 -1.2400 0.0000 C 0 0 0 0 0 0 -4.3200 -0.2300 0.0000 C 0 0 0 0 0 0 -3.4600 0.2800 0.0000 C 0 0 0 0 0 0 -0.8800 -1.2400 0.0000 O 0 0 0 0 0 0 1.7200 0.2800 0.0000 N 0 0 0 0 0 0 2.6000 -0.2300 0.0000 C 0 0 0 0 0 0 3.4600 0.2600 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 4.3200 1.7200 0.0000 O 0 0 0 0 0 0 2.6000 1.7500 0.0000 O 0 0 0 0 0 0 4.3200 -0.2300 0.0000 C 0 0 0 0 0 0 4.3200 -1.2400 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2400 0.0000 C 0 0 0 0 0 0 0.8400 -1.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 22 2 0 2 3 1 0 3 4 1 0 3 11 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 2 0 13 21 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 17 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (1413) ST031157 > (1413) C15H12N2O5 > (1413) 300.270751953125 > (1413) > (1413) 18 > (1413) E > (1413) 8 > (1413) MyriaScreenII > (1413) http://myriascreen.com/ > (1413) C(NC(Oc1ccccc1)=O)(Nc1c(C(=O)O)cccc1)=O > (1413) 2-{[N-(phenoxycarbonyl)carbamoyl]amino}benzoic acid > (1413) 7 > (1413) 4 > (1413) 3 > (1413) -3.5912606716156 > (1413) 2.05558943748474 > (1413) 5 > (1413) 3 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 -3.0200 -2.3300 0.0000 N 0 0 0 0 0 0 -3.7400 -1.6900 0.0000 C 0 0 0 0 0 0 -4.5300 -2.3000 0.0000 C 0 0 0 0 0 0 -4.2800 -3.2500 0.0000 C 0 0 0 0 0 0 -3.3200 -3.2500 0.0000 C 0 0 0 0 0 0 -2.6500 -4.0300 0.0000 O 0 0 0 0 0 0 -4.9000 -3.9800 0.0000 C 0 0 0 0 0 0 -5.8900 -3.7300 0.0000 C 0 0 0 0 0 0 -6.1900 -2.8200 0.0000 C 0 0 0 0 0 0 -5.4900 -2.0900 0.0000 C 0 0 0 0 0 0 -3.6700 -0.6700 0.0000 O 0 0 0 0 0 0 -1.6900 -2.0800 0.0000 N 0 0 0 0 0 0 -1.1900 -1.2300 0.0000 C 0 0 0 0 0 0 -0.2000 -1.2300 0.0000 C 0 0 0 0 0 0 0.3200 -0.3700 0.0000 C 0 0 0 0 0 0 1.2800 -0.4200 0.0000 C 0 0 0 0 0 0 2.1500 0.1200 0.0000 N 0 0 0 0 0 0 2.2200 1.1100 0.0000 C 0 0 0 0 0 0 3.2100 1.3300 0.0000 C 0 0 0 0 0 0 3.7400 0.5200 0.0000 C 0 0 0 0 0 0 3.0800 -0.2300 0.0000 C 0 0 0 0 0 0 3.3500 -1.1900 0.0000 O 0 0 0 0 0 0 4.7400 0.5500 0.0000 C 0 0 0 0 0 0 5.1900 1.4400 0.0000 C 0 0 0 0 0 0 4.6700 2.2700 0.0000 C 0 0 0 0 0 0 5.1600 3.1400 0.0000 N 0 0 0 0 0 0 6.1900 3.2500 0.0000 O 0 0 0 0 0 0 4.7200 4.0300 0.0000 O 0 0 0 0 0 0 3.6500 2.2100 0.0000 C 0 0 0 0 0 0 1.4800 1.7700 0.0000 O 0 0 0 0 0 0 1.7500 -1.2400 0.0000 C 0 0 0 0 0 0 1.2800 -2.0900 0.0000 C 0 0 0 0 0 0 0.3300 -2.0900 0.0000 C 0 0 0 0 0 0 -1.6700 -0.3700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 13 14 1 0 13 34 2 0 14 15 1 0 14 33 2 0 15 16 2 0 16 17 1 0 16 31 1 0 17 18 1 0 17 21 1 0 18 19 1 0 18 30 2 0 19 20 1 0 19 29 2 0 20 21 1 0 20 23 2 0 21 22 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 29 1 0 26 27 1 0 26 28 2 0 31 32 2 0 32 33 1 0 M CHG 2 26 1 27 -1 M END > (1414) ST031238 > (1414) C23H12N4O7 > (1414) 456.371032714844 > (1414) > (1414) 18 > (1414) F > (1414) 8 > (1414) MyriaScreenII > (1414) http://myriascreen.com/ > (1414) N1(C(c2ccccc2C1=O)=O)NC(c1cc(N2C(c3cc([N+]([O-])=O)ccc3C2=O)=O)ccc1)=O > (1414) N-(1,3-dioxobenzo[c]azolidin-2-yl)[3-(5-nitro-1,3-dioxobenzo[c]azolidin-2-yl)p henyl]carboxamide > (1414) 11 > (1414) 4 > (1414) 1 > (1414) -3.42953610420227 > (1414) -1.581374168396 > (1414) 7 > (1414) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -1.7400 1.2400 0.0000 C 0 0 0 0 0 0 -1.7200 0.2300 0.0000 N 0 0 0 0 0 0 -0.8600 -0.2800 0.0000 C 0 0 0 0 0 0 0.0000 0.2100 0.0000 C 0 0 0 0 0 0 0.8600 -0.2800 0.0000 C 0 0 0 0 0 0 1.7400 0.2100 0.0000 N 0 0 0 0 0 0 1.7400 1.2100 0.0000 C 0 0 0 0 0 0 2.6000 1.7000 0.0000 C 0 0 0 0 0 0 3.4700 1.1800 0.0000 C 0 0 0 0 0 0 4.3300 1.6800 0.0000 C 0 0 0 0 0 0 4.3500 2.6700 0.0000 C 0 0 0 0 0 0 3.4900 3.1900 0.0000 C 0 0 0 0 0 0 2.6300 2.7000 0.0000 C 0 0 0 0 0 0 5.2300 3.1400 0.0000 Br 0 0 0 0 0 0 0.8600 1.7000 0.0000 O 0 0 0 0 0 0 0.8400 -1.3000 0.0000 C 0 0 0 0 0 0 -0.0200 -1.7700 0.0000 C 0 0 0 0 0 0 -0.0200 -2.7700 0.0000 C 0 0 0 0 0 0 0.8400 -3.2800 0.0000 O 0 0 0 0 0 0 -0.8900 -3.2600 0.0000 O 0 0 0 0 0 0 -0.8900 -1.2800 0.0000 C 0 0 0 0 0 0 -2.6000 1.7200 0.0000 C 0 0 0 0 0 0 -3.4600 1.2400 0.0000 C 0 0 0 0 0 0 -4.3500 1.7200 0.0000 C 0 0 0 0 0 0 -4.3500 2.7400 0.0000 C 0 0 0 0 0 0 -3.4600 3.2300 0.0000 C 0 0 0 0 0 0 -2.6000 2.7300 0.0000 C 0 0 0 0 0 0 -5.2300 3.2800 0.0000 Br 0 0 0 0 0 0 -0.8900 1.7200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 29 2 0 2 3 1 0 3 4 2 0 3 21 1 0 4 5 1 0 5 6 1 0 5 16 2 0 6 7 1 0 7 8 1 0 7 15 2 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 16 17 1 0 17 18 1 0 17 21 2 0 18 19 2 0 18 20 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 28 1 0 26 27 2 0 M END > (1415) ST031274 > (1415) C21H14Br2N2O4 > (1415) 518.161254882813 > (1415) > (1415) 18 > (1415) G > (1415) 8 > (1415) MyriaScreenII > (1415) http://myriascreen.com/ > (1415) C(Nc1cc(NC(c2ccc(cc2)Br)=O)cc(c1)C(=O)O)(c1ccc(cc1)Br)=O > (1415) 3,5-bis[(4-bromophenyl)carbonylamino]benzoic acid > (1415) 6 > (1415) 3 > (1415) 1 > (1415) -5.31888723373413 > (1415) 5.96100425720215 > (1415) 4 > (1415) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.2500 0.0200 0.0000 N 0 0 0 0 0 0 -0.2600 0.8600 0.0000 C 0 0 0 0 0 0 -1.2300 0.8600 0.0000 C 0 0 0 0 0 0 -1.7300 0.0200 0.0000 C 0 0 0 0 0 0 -1.2300 -0.8700 0.0000 C 0 0 0 0 0 0 -0.2600 -0.8700 0.0000 C 0 0 0 0 0 0 0.2900 -1.7800 0.0000 O 0 0 0 0 0 0 -1.7300 -1.7100 0.0000 C 0 0 0 0 0 0 -2.7400 -1.7100 0.0000 C 0 0 0 0 0 0 -3.2500 -0.8700 0.0000 C 0 0 0 0 0 0 -2.7400 0.0200 0.0000 C 0 0 0 0 0 0 -3.2500 0.8600 0.0000 C 0 0 0 0 0 0 -4.2500 0.8600 0.0000 N 0 0 0 0 0 0 -4.7500 1.7200 0.0000 O 0 0 0 0 0 0 -4.7500 0.0200 0.0000 O 0 0 0 0 0 0 -2.7400 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7200 0.0000 C 0 0 0 0 0 0 0.2900 1.7800 0.0000 O 0 0 0 0 0 0 1.2600 0.0200 0.0000 C 0 0 0 0 0 0 1.7300 -0.8400 0.0000 C 0 0 0 0 0 0 2.7300 -0.8700 0.0000 C 0 0 0 0 0 0 3.2400 0.0200 0.0000 C 0 0 0 0 0 0 2.7300 0.8600 0.0000 C 0 0 0 0 0 0 1.7600 0.8600 0.0000 C 0 0 0 0 0 0 4.2400 0.0200 0.0000 O 0 0 0 0 0 0 4.7500 0.8600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 1 0 2 3 1 0 2 18 2 0 3 4 2 0 3 17 1 0 4 5 1 0 4 11 1 0 5 6 1 0 5 8 2 0 6 7 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 16 1 0 13 14 1 0 13 15 2 0 16 17 2 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 22 25 1 0 23 24 1 0 25 26 1 0 M CHG 2 13 1 14 -1 M END > (1416) ST031284 > (1416) C19H12N2O5 > (1416) 348.314758300781 > (1416) > (1416) 18 > (1416) H > (1416) 8 > (1416) MyriaScreenII > (1416) http://myriascreen.com/ > (1416) n1(c(c2ccc([N+]([O-])=O)c3c2c(c1=O)ccc3)=O)c1ccc(cc1)OC > (1416) > (1416) 7 > (1416) 4 > (1416) 0 > (1416) -4.22761106491089 > (1416) 2.13749384880066 > (1416) 5 > (1416) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -2.7100 -0.1900 0.0000 N 0 0 0 0 0 0 -2.1500 0.6300 0.0000 C 0 0 0 0 0 0 -1.1900 0.3300 0.0000 C 0 0 0 0 0 0 -1.1800 -0.6700 0.0000 C 0 0 0 0 0 0 -2.1200 -0.9900 0.0000 C 0 0 0 0 0 0 -2.4200 -1.9400 0.0000 O 0 0 0 0 0 0 -0.3000 -1.1600 0.0000 C 0 0 0 0 0 0 0.5500 -0.6500 0.0000 C 0 0 0 0 0 0 0.5400 0.3500 0.0000 C 0 0 0 0 0 0 -0.3300 0.8400 0.0000 C 0 0 0 0 0 0 1.4000 0.8700 0.0000 O 0 0 0 0 0 0 2.2700 0.3800 0.0000 C 0 0 0 0 0 0 3.1200 0.9000 0.0000 C 0 0 0 0 0 0 3.9900 0.4100 0.0000 C 0 0 0 0 0 0 4.8600 0.9400 0.0000 N 0 0 0 0 0 0 5.7300 0.4500 0.0000 O 0 0 0 0 0 0 4.8400 1.9400 0.0000 O 0 0 0 0 0 0 4.0200 -0.5900 0.0000 C 0 0 0 0 0 0 3.1600 -1.1000 0.0000 C 0 0 0 0 0 0 2.2800 -0.6200 0.0000 C 0 0 0 0 0 0 -2.4700 1.5800 0.0000 O 0 0 0 0 0 0 -3.7100 -0.2100 0.0000 C 0 0 0 0 0 0 -4.2200 0.6600 0.0000 C 0 0 0 0 0 0 -5.2200 0.6500 0.0000 C 0 0 0 0 0 0 -5.7100 -0.2300 0.0000 C 0 0 0 0 0 0 -5.1900 -1.0900 0.0000 C 0 0 0 0 0 0 -4.2000 -1.0800 0.0000 C 0 0 0 0 0 0 -5.7300 1.5100 0.0000 C 0 0 0 0 0 0 -3.7300 1.5300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 22 1 0 2 3 1 0 2 21 2 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 20 2 0 13 14 2 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 2 0 18 19 2 0 19 20 1 0 22 23 2 0 22 27 1 0 23 24 1 0 23 29 1 0 24 25 2 0 24 28 1 0 25 26 1 0 26 27 2 0 M CHG 2 15 1 16 -1 M END > (1417) ST031323 > (1417) C22H16N2O5 > (1417) 388.379516601563 > (1417) > (1417) 18 > (1417) A > (1417) 9 > (1417) MyriaScreenII > (1417) http://myriascreen.com/ > (1417) N1(C(c2cc(Oc3cc([N+]([O-])=O)ccc3)ccc2C1=O)=O)c1c(c(C)ccc1)C > (1417) 2-(2,3-dimethylphenyl)-5-(3-nitrophenoxy)benzo[c]azoline-1,3-dione > (1417) 7 > (1417) 4 > (1417) 2 > (1417) -4.83250331878662 > (1417) 3.53438782691956 > (1417) 5 > (1417) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 2.7400 -0.1500 0.0000 N 0 0 0 0 0 0 2.1600 0.6700 0.0000 C 0 0 0 0 0 0 1.2200 0.3700 0.0000 C 0 0 0 0 0 0 1.2200 -0.6400 0.0000 C 0 0 0 0 0 0 2.1600 -0.9400 0.0000 C 0 0 0 0 0 0 2.5100 -1.9000 0.0000 O 0 0 0 0 0 0 0.3500 -1.1500 0.0000 C 0 0 0 0 0 0 -0.5200 -0.6400 0.0000 C 0 0 0 0 0 0 -0.5200 0.3700 0.0000 C 0 0 0 0 0 0 0.3500 0.8700 0.0000 C 0 0 0 0 0 0 -1.4000 0.8700 0.0000 C 0 0 0 0 0 0 -2.2700 0.3700 0.0000 C 0 0 0 0 0 0 -3.1100 0.8700 0.0000 C 0 0 0 0 0 0 -3.9800 0.3700 0.0000 C 0 0 0 0 0 0 -4.8900 0.9000 0.0000 N 0 0 0 0 0 0 -4.8900 1.9000 0.0000 O 0 0 0 0 0 0 -5.7300 0.4000 0.0000 O 0 0 0 0 0 0 -3.9800 -0.6200 0.0000 C 0 0 0 0 0 0 -3.1100 -1.1100 0.0000 C 0 0 0 0 0 0 -2.2700 -0.6200 0.0000 C 0 0 0 0 0 0 -1.4000 1.8700 0.0000 O 0 0 0 0 0 0 2.5100 1.6300 0.0000 O 0 0 0 0 0 0 3.7300 -0.2400 0.0000 C 0 0 0 0 0 0 4.3200 0.5700 0.0000 C 0 0 0 0 0 0 3.9000 1.4800 0.0000 O 0 0 0 0 0 0 5.3100 0.5000 0.0000 C 0 0 0 0 0 0 5.7300 -0.3900 0.0000 C 0 0 0 0 0 0 5.1600 -1.2200 0.0000 C 0 0 0 0 0 0 4.1500 -1.1500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 23 1 0 2 3 1 0 2 22 2 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 21 2 0 12 13 1 0 12 20 2 0 13 14 2 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 2 0 18 19 2 0 19 20 1 0 23 24 1 0 23 29 2 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 M CHG 2 15 1 16 -1 M END > (1418) ST031324 > (1418) C21H12N2O6 > (1418) 388.336151123047 > (1418) > (1418) 18 > (1418) B > (1418) 9 > (1418) MyriaScreenII > (1418) http://myriascreen.com/ > (1418) N1(C(c2cc(C(c3cc([N+]([O-])=O)ccc3)=O)ccc2C1=O)=O)c1c(O)cccc1 > (1418) 2-(2-hydroxyphenyl)-5-[(3-nitrophenyl)carbonyl]benzo[c]azoline-1,3-dione > (1418) 8 > (1418) 4 > (1418) 3 > (1418) -4.00923871994019 > (1418) 1.49739670753479 > (1418) 6 > (1418) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -3.1600 0.0200 0.0000 N 0 0 0 0 0 0 -2.5900 0.8400 0.0000 C 0 0 0 0 0 0 -1.6300 0.5300 0.0000 C 0 0 0 0 0 0 -1.6300 -0.4700 0.0000 C 0 0 0 0 0 0 -2.5900 -0.7700 0.0000 C 0 0 0 0 0 0 -2.8100 -1.7500 0.0000 O 0 0 0 0 0 0 -0.7700 -0.9700 0.0000 C 0 0 0 0 0 0 0.1000 -0.4700 0.0000 C 0 0 0 0 0 0 0.1000 0.5300 0.0000 C 0 0 0 0 0 0 -0.7700 1.0200 0.0000 C 0 0 0 0 0 0 0.9800 1.0400 0.0000 O 0 0 0 0 0 0 1.8600 0.5300 0.0000 C 0 0 0 0 0 0 2.7200 1.0400 0.0000 C 0 0 0 0 0 0 3.5900 0.5300 0.0000 C 0 0 0 0 0 0 4.4600 1.0400 0.0000 N 0 0 0 0 0 0 5.3200 0.5500 0.0000 C 0 0 0 0 0 0 5.3200 -0.5100 0.0000 O 0 0 0 0 0 0 6.1900 1.0400 0.0000 C 0 0 0 0 0 0 3.5900 -0.4500 0.0000 C 0 0 0 0 0 0 2.7200 -0.9600 0.0000 C 0 0 0 0 0 0 1.8600 -0.4500 0.0000 C 0 0 0 0 0 0 -3.0000 1.7500 0.0000 O 0 0 0 0 0 0 -4.1700 0.0400 0.0000 C 0 0 0 0 0 0 -4.6600 -0.8200 0.0000 C 0 0 0 0 0 0 -5.6700 -0.8100 0.0000 C 0 0 0 0 0 0 -6.1900 0.0200 0.0000 C 0 0 0 0 0 0 -5.6700 0.8800 0.0000 C 0 0 0 0 0 0 -4.6900 0.8800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 23 1 0 2 3 1 0 2 22 2 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 12 21 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 1 0 16 17 2 0 16 18 1 0 19 20 1 0 20 21 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (1419) ST031345 > (1419) C22H16N2O4 > (1419) 372.380126953125 > (1419) > (1419) 18 > (1419) C > (1419) 9 > (1419) MyriaScreenII > (1419) http://myriascreen.com/ > (1419) N1(C(c2cc(Oc3cc(NC(=O)C)ccc3)ccc2C1=O)=O)c1ccccc1 > (1419) N-[3-(1,3-dioxo-2-phenylbenzo[c]azolidin-5-yloxy)phenyl]acetamide > (1419) 6 > (1419) 4 > (1419) 2 > (1419) -4.1476731300354 > (1419) 1.52524888515472 > (1419) 4 > (1419) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 1.8600 -1.6500 0.0000 N 0 0 0 0 0 0 1.2600 -0.8500 0.0000 C 0 0 0 0 0 0 0.3400 -1.1700 0.0000 C 0 0 0 0 0 0 0.3400 -2.1600 0.0000 C 0 0 0 0 0 0 1.3000 -2.4300 0.0000 C 0 0 0 0 0 0 1.7100 -3.3700 0.0000 O 0 0 0 0 0 0 -0.5300 -2.6700 0.0000 C 0 0 0 0 0 0 -1.3800 -2.1600 0.0000 C 0 0 0 0 0 0 -1.3800 -1.1700 0.0000 C 0 0 0 0 0 0 -2.2400 -0.6700 0.0000 C 0 0 0 0 0 0 -2.2400 0.3300 0.0000 N 0 0 0 0 0 0 -3.1200 0.8500 0.0000 C 0 0 0 0 0 0 -3.1200 1.8500 0.0000 C 0 0 0 0 0 0 -2.2400 2.3700 0.0000 N 0 0 0 0 0 0 -1.3800 1.8600 0.0000 O 0 0 0 0 0 0 -2.2400 3.3700 0.0000 O 0 0 0 0 0 0 -3.9800 2.3600 0.0000 C 0 0 0 0 0 0 -4.8600 1.8500 0.0000 C 0 0 0 0 0 0 -4.8600 0.8500 0.0000 C 0 0 0 0 0 0 -3.9800 0.3500 0.0000 C 0 0 0 0 0 0 -3.1100 -1.1700 0.0000 O 0 0 0 0 0 0 -0.5300 -0.6700 0.0000 C 0 0 0 0 0 0 1.4500 0.1500 0.0000 O 0 0 0 0 0 0 2.8600 -1.6600 0.0000 C 0 0 0 0 0 0 3.3700 -0.8100 0.0000 C 0 0 0 0 0 0 4.3800 -0.8200 0.0000 C 0 0 0 0 0 0 4.8600 -1.6900 0.0000 C 0 0 0 0 0 0 4.3400 -2.5600 0.0000 C 0 0 0 0 0 0 3.3300 -2.5400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 24 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 2 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 22 1 0 10 11 1 0 10 21 2 0 11 12 1 0 12 13 2 0 12 20 1 0 13 14 1 0 13 17 1 0 14 15 1 0 14 16 2 0 17 18 2 0 18 19 1 0 19 20 2 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M CHG 2 14 1 15 -1 M END > (1420) ST031346 > (1420) C21H13N3O5 > (1420) 387.351440429688 > (1420) > (1420) 18 > (1420) D > (1420) 9 > (1420) MyriaScreenII > (1420) http://myriascreen.com/ > (1420) N1(C(c2cc(C(Nc3c([N+]([O-])=O)cccc3)=O)ccc2C1=O)=O)c1ccccc1 > (1420) (1,3-dioxo-2-phenylbenzo[c]azolidin-5-yl)-N-(2-nitrophenyl)carboxamide > (1420) 8 > (1420) 4 > (1420) 1 > (1420) -4.18948268890381 > (1420) 1.82808256149292 > (1420) 5 > (1420) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -2.3000 0.3400 0.0000 N 0 0 0 0 0 0 -1.7200 1.1200 0.0000 C 0 0 0 0 0 0 -0.7700 0.8100 0.0000 C 0 0 0 0 0 0 -0.7700 -0.1700 0.0000 C 0 0 0 0 0 0 -1.7400 -0.4600 0.0000 C 0 0 0 0 0 0 -2.1000 -1.4200 0.0000 O 0 0 0 0 0 0 0.0600 -0.6900 0.0000 C 0 0 0 0 0 0 0.9600 -0.1900 0.0000 C 0 0 0 0 0 0 0.9600 0.7900 0.0000 C 0 0 0 0 0 0 0.1000 1.2900 0.0000 C 0 0 0 0 0 0 1.8300 1.2700 0.0000 C 0 0 0 0 0 0 2.7000 0.8100 0.0000 C 0 0 0 0 0 0 3.6000 1.2700 0.0000 C 0 0 0 0 0 0 4.4700 0.7700 0.0000 C 0 0 0 0 0 0 5.3200 1.2900 0.0000 N 0 0 0 0 0 0 6.2400 0.8700 0.0000 O 0 0 0 0 0 0 5.3700 2.2700 0.0000 O 0 0 0 0 0 0 4.4500 -0.2500 0.0000 C 0 0 0 0 0 0 3.5600 -0.7500 0.0000 C 0 0 0 0 0 0 2.6800 -0.2300 0.0000 C 0 0 0 0 0 0 1.8300 2.3100 0.0000 O 0 0 0 0 0 0 -2.0400 2.0700 0.0000 O 0 0 0 0 0 0 -3.2800 0.3300 0.0000 C 0 0 0 0 0 0 -3.7600 -0.5600 0.0000 C 0 0 0 0 0 0 -4.7600 -0.5700 0.0000 C 0 0 0 0 0 0 -5.2300 -1.4400 0.0000 C 0 0 0 0 0 0 -4.7200 -2.3100 0.0000 O 0 0 0 0 0 0 -6.2400 -1.4700 0.0000 O 0 0 0 0 0 0 -5.3100 0.2500 0.0000 C 0 0 0 0 0 0 -4.8000 1.0900 0.0000 C 0 0 0 0 0 0 -3.8000 1.0900 0.0000 C 0 0 0 0 0 0 -3.3000 2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 23 1 0 2 3 1 0 2 22 2 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 11 21 2 0 12 13 2 0 12 20 1 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 15 17 2 0 18 19 1 0 19 20 2 0 23 24 2 0 23 31 1 0 24 25 1 0 25 26 1 0 25 29 2 0 26 27 2 0 26 28 1 0 29 30 1 0 30 31 2 0 31 32 1 0 M CHG 2 15 1 16 -1 M END > (1421) ST031351 > (1421) C23H14N2O7 > (1421) 430.373443603516 > (1421) > (1421) 18 > (1421) E > (1421) 9 > (1421) MyriaScreenII > (1421) http://myriascreen.com/ > (1421) N1(C(c2cc(C(c3cc([N+]([O-])=O)ccc3)=O)ccc2C1=O)=O)c1cc(C(=O)O)ccc1C > (1421) 4-methyl-3-{5-[(3-nitrophenyl)carbonyl]-1,3-dioxobenzo[c]azolidin-2-yl}benzoic acid > (1421) 9 > (1421) 4 > (1421) 4 > (1421) -4.41494846343994 > (1421) 2.21467089653015 > (1421) 7 > (1421) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -3.0000 0.0800 0.0000 N 0 0 0 0 0 0 -2.1000 0.5000 0.0000 C 0 0 0 0 0 0 -1.4300 -0.2400 0.0000 C 0 0 0 0 0 0 -1.9300 -1.1000 0.0000 C 0 0 0 0 0 0 -2.9200 -0.8900 0.0000 C 0 0 0 0 0 0 -3.7000 -1.5500 0.0000 O 0 0 0 0 0 0 -1.4600 -1.9900 0.0000 C 0 0 0 0 0 0 -0.4200 -1.9900 0.0000 C 0 0 0 0 0 0 0.0800 -1.1000 0.0000 C 0 0 0 0 0 0 1.0700 -1.1000 0.0000 S 0 0 0 0 0 0 2.0400 -1.1100 0.0000 C 0 0 0 0 0 0 2.5400 -1.9900 0.0000 C 0 0 0 0 0 0 3.5400 -1.9700 0.0000 C 0 0 0 0 0 0 4.0600 -1.1100 0.0000 C 0 0 0 0 0 0 5.0400 -1.1100 0.0000 C 0 0 0 0 0 0 5.5600 -0.2500 0.0000 O 0 0 0 0 0 0 5.6000 -1.9600 0.0000 O 0 0 0 0 0 0 3.5600 -0.2500 0.0000 C 0 0 0 0 0 0 2.5400 -0.2500 0.0000 C 0 0 0 0 0 0 1.0700 -2.1000 0.0000 O 0 0 0 0 0 0 1.0600 -0.1600 0.0000 O 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.9300 1.5000 0.0000 O 0 0 0 0 0 0 -3.8700 0.5800 0.0000 C 0 0 0 0 0 0 -4.7100 0.0800 0.0000 C 0 0 0 0 0 0 -4.7100 -0.9100 0.0000 O 0 0 0 0 0 0 -5.6000 0.5800 0.0000 C 0 0 0 0 0 0 -5.6000 1.5800 0.0000 C 0 0 0 0 0 0 -4.7100 2.1000 0.0000 C 0 0 0 0 0 0 -3.8700 1.5800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 24 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 2 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 22 1 0 10 11 1 0 10 20 2 0 10 21 2 0 11 12 1 0 11 19 2 0 12 13 2 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 2 0 15 17 1 0 18 19 1 0 24 25 1 0 24 30 2 0 25 26 1 0 25 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 M END > (1422) ST031360 > (1422) C21H13NO7S > (1422) 423.402770996094 > (1422) > (1422) 18 > (1422) F > (1422) 9 > (1422) MyriaScreenII > (1422) http://myriascreen.com/ > (1422) N1(C(c2cc(S(c3ccc(C(=O)O)cc3)(=O)=O)ccc2C1=O)=O)c1c(O)cccc1 > (1422) 4-{[2-(2-hydroxyphenyl)-1,3-dioxobenzo[c]azolidin-5-yl]sulfonyl}benzoic acid > (1422) 8 > (1422) 4 > (1422) 3 > (1422) -3.76327967643738 > (1422) 0.641885697841644 > (1422) 7 > (1422) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 1.7400 0.2400 0.0000 C 0 0 0 0 0 0 0.8700 -0.2600 0.0000 C 0 0 0 0 0 0 0.0100 0.2400 0.0000 N 0 0 0 0 0 0 -0.8700 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2600 0.0000 O 0 0 0 0 0 0 -1.7200 0.2400 0.0000 C 0 0 0 0 0 0 -1.7200 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7600 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2400 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2600 0.0000 C 0 0 0 0 0 0 0.8700 -1.2600 0.0000 C 0 0 0 0 0 0 1.7400 -1.7600 0.0000 C 0 0 0 0 0 0 2.6000 -1.2600 0.0000 C 0 0 0 0 0 0 2.6000 -0.2600 0.0000 C 0 0 0 0 0 0 3.4600 -1.7400 0.0000 Br 0 0 0 0 0 0 1.7400 1.2300 0.0000 C 0 0 0 0 0 0 0.9000 1.7600 0.0000 O 0 0 0 0 0 0 2.5900 1.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 17 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 17 18 2 0 17 19 1 0 M END > (1423) ST031368 > (1423) C14H16BrNO3 > (1423) 326.189971923828 > (1423) > (1423) 18 > (1423) G > (1423) 9 > (1423) MyriaScreenII > (1423) http://myriascreen.com/ > (1423) c1(c(NC(=O)C2CCCCC2)ccc(c1)Br)C(=O)O > (1423) 5-bromo-2-(cyclohexylcarbonylamino)benzoic acid > (1423) 4 > (1423) 4 > (1423) 3 > (1423) -4.43964290618896 > (1423) 4.93518447875977 > (1423) 3 > (1423) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 1.2300 -0.1100 0.0000 N 0 0 0 0 0 0 1.8100 0.7100 0.0000 C 0 0 0 0 0 0 2.7500 0.3900 0.0000 C 0 0 0 0 0 0 2.7500 -0.6000 0.0000 C 0 0 0 0 0 0 1.8100 -0.9100 0.0000 C 0 0 0 0 0 0 1.4800 -1.8500 0.0000 O 0 0 0 0 0 0 3.6300 -1.1000 0.0000 C 0 0 0 0 0 0 4.5000 -0.6000 0.0000 C 0 0 0 0 0 0 4.5000 0.3900 0.0000 C 0 0 0 0 0 0 3.6300 0.8900 0.0000 C 0 0 0 0 0 0 5.3800 0.8500 0.0000 C 0 0 0 0 0 0 5.4200 1.8500 0.0000 O 0 0 0 0 0 0 6.2500 0.3600 0.0000 O 0 0 0 0 0 0 1.5000 1.6800 0.0000 O 0 0 0 0 0 0 0.2300 -0.1100 0.0000 C 0 0 0 0 0 0 -0.2600 0.7700 0.0000 C 0 0 0 0 0 0 -1.2500 0.7700 0.0000 C 0 0 0 0 0 0 -1.7600 -0.1100 0.0000 C 0 0 0 0 0 0 -2.7600 -0.1100 0.0000 C 0 0 0 0 0 0 -3.2500 -0.9700 0.0000 C 0 0 0 0 0 0 -4.2400 -0.9700 0.0000 C 0 0 0 0 0 0 -4.7500 -0.1100 0.0000 C 0 0 0 0 0 0 -5.7500 -0.1100 0.0000 N 0 0 0 0 0 0 -6.2500 0.7700 0.0000 O 0 0 0 0 0 0 -6.2500 -0.9700 0.0000 O 0 0 0 0 0 0 -4.2400 0.7700 0.0000 C 0 0 0 0 0 0 -3.2500 0.7700 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9700 0.0000 C 0 0 0 0 0 0 -0.2600 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 13 1 0 15 16 1 0 15 29 2 0 16 17 2 0 17 18 1 0 18 19 1 0 18 28 2 0 19 20 1 0 19 27 2 0 20 21 2 0 21 22 1 0 22 23 1 0 22 26 2 0 23 24 1 0 23 25 2 0 26 27 1 0 28 29 1 0 M CHG 2 23 1 24 -1 M END > (1424) ST031373 > (1424) C21H12N2O6 > (1424) 388.336151123047 > (1424) > (1424) 18 > (1424) H > (1424) 9 > (1424) MyriaScreenII > (1424) http://myriascreen.com/ > (1424) N1(C(c2cc(C(=O)O)ccc2C1=O)=O)c1ccc(c2ccc([N+]([O-])=O)cc2)cc1 > (1424) 2-[4-(4-nitrophenyl)phenyl]-1,3-dioxobenzo[c]azoline-5-carboxylic acid > (1424) 8 > (1424) 4 > (1424) 2 > (1424) -4.3652925491333 > (1424) 2.68444228172302 > (1424) 6 > (1424) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.3600 0.0000 0.0000 N 0 0 0 0 0 0 -1.9400 -0.8000 0.0000 C 0 0 0 0 0 0 -2.8900 -0.4900 0.0000 C 0 0 0 0 0 0 -2.8800 0.4900 0.0000 C 0 0 0 0 0 0 -1.9300 0.8000 0.0000 C 0 0 0 0 0 0 -1.5900 1.7600 0.0000 O 0 0 0 0 0 0 -3.7500 1.0100 0.0000 C 0 0 0 0 0 0 -4.6200 0.5000 0.0000 C 0 0 0 0 0 0 -4.6200 -0.4800 0.0000 C 0 0 0 0 0 0 -3.7500 -0.9800 0.0000 C 0 0 0 0 0 0 -1.6200 -1.7600 0.0000 O 0 0 0 0 0 0 -0.3700 0.0000 0.0000 N 0 0 0 0 0 0 0.1300 -0.8700 0.0000 C 0 0 0 0 0 0 1.1400 -0.8700 0.0000 C 0 0 0 0 0 0 1.6300 -0.0100 0.0000 C 0 0 0 0 0 0 2.6300 -0.0100 0.0000 C 0 0 0 0 0 0 3.1400 0.8500 0.0000 O 0 0 0 0 0 0 4.1300 0.8500 0.0000 C 0 0 0 0 0 0 4.5900 -0.1000 0.0000 O 0 0 0 0 0 0 4.6200 1.7000 0.0000 C 0 0 0 0 0 0 3.1400 -0.8700 0.0000 C 0 0 0 0 0 0 2.6300 -1.7400 0.0000 C 0 0 0 0 0 0 1.6300 -1.7400 0.0000 C 0 0 0 0 0 0 -0.3700 -1.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 1 0 13 24 2 0 14 15 2 0 14 23 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 1 0 18 19 2 0 18 20 1 0 21 22 1 0 22 23 2 0 M END > (1425) ST031406 > (1425) C17H12N2O5 > (1425) 324.292755126953 > (1425) > (1425) 18 > (1425) A > (1425) 10 > (1425) MyriaScreenII > (1425) http://myriascreen.com/ > (1425) N1(C(c2ccccc2C1=O)=O)NC(c1cc(OC(=O)C)ccc1)=O > (1425) 3-[N-(1,3-dioxobenzo[c]azolin-2-yl)carbamoyl]phenyl acetate > (1425) 7 > (1425) 4 > (1425) 3 > (1425) -3.25139307975769 > (1425) -0.2629733979702 > (1425) 5 > (1425) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.8600 -4.1500 0.0000 N 0 0 0 0 0 0 1.2500 -5.0700 0.0000 C 0 0 0 0 0 0 2.2300 -4.9700 0.0000 N 0 0 0 0 0 0 2.4500 -4.0100 0.0000 N 0 0 0 0 0 0 1.6200 -3.5000 0.0000 C 0 0 0 0 0 0 1.5600 -2.4800 0.0000 S 0 0 0 0 0 0 2.4100 -1.9400 0.0000 C 0 0 0 0 0 0 3.3800 -1.7400 0.0000 C 0 0 0 0 0 0 3.7100 -0.7900 0.0000 O 0 0 0 0 0 0 4.0300 -2.4900 0.0000 N 0 0 0 0 0 0 5.0000 -2.2700 0.0000 N 0 0 0 0 0 0 0.7500 -5.9500 0.0000 C 0 0 0 0 0 0 1.2800 -6.7900 0.0000 C 0 0 0 0 0 0 0.7800 -7.6600 0.0000 C 0 0 0 0 0 0 -0.2000 -7.7000 0.0000 C 0 0 0 0 0 0 -0.7600 -6.8300 0.0000 C 0 0 0 0 0 0 -0.2600 -5.9600 0.0000 C 0 0 0 0 0 0 -0.1600 -4.0300 0.0000 C 0 0 0 0 0 0 -0.7400 -4.8500 0.0000 C 0 0 0 0 0 0 -1.7300 -4.7300 0.0000 C 0 0 0 0 0 0 -2.1500 -3.8500 0.0000 C 0 0 0 0 0 0 -1.5700 -3.0300 0.0000 C 0 0 0 0 0 0 -0.5700 -3.1200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 2 0 2 12 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (1426) ST031610 > (1426) C16H15N5OS > (1426) 325.394195556641 > (1426) > (1426) 18 > (1426) B > (1426) 10 > (1426) MyriaScreenII > (1426) http://myriascreen.com/ > (1426) n1(c(nnc1SCC(=O)NN)c1ccccc1)c1ccccc1 > (1426) 2-(4,5-diphenyl-1,2,4-triazol-3-ylthio)acetohydrazide > (1426) 6 > (1426) 4 > (1426) 3 > (1426) -3.93091511726379 > (1426) 2.16668367385864 > (1426) 1 > (1426) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 1.2200 -0.4200 0.0000 C 0 0 0 0 0 0 1.7200 -1.2800 0.0000 C 0 0 0 0 0 0 2.7200 -1.2800 0.0000 C 0 0 0 0 0 0 3.2300 -0.4200 0.0000 C 0 0 0 0 0 0 2.7100 0.4600 0.0000 C 0 0 0 0 0 0 1.7000 0.4400 0.0000 C 0 0 0 0 0 0 3.1700 1.3500 0.0000 O 0 0 0 0 0 0 2.6300 2.2000 0.0000 C 0 0 0 0 0 0 1.2200 -2.1800 0.0000 O 0 0 0 0 0 0 0.2200 -2.2000 0.0000 C 0 0 0 0 0 0 0.2500 -0.4200 0.0000 N 0 0 0 0 0 0 -0.2500 0.4600 0.0000 C 0 0 0 0 0 0 -1.2400 0.4600 0.0000 C 0 0 0 0 0 0 -1.7200 -0.4200 0.0000 C 0 0 0 0 0 0 -2.7300 -0.4200 0.0000 C 0 0 0 0 0 0 -3.2300 0.4400 0.0000 N 0 0 0 0 0 0 -2.7400 1.3000 0.0000 C 0 0 0 0 0 0 -1.7600 1.3200 0.0000 C 0 0 0 0 0 0 0.2500 1.3200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 11 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 19 2 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (1427) ST031755 > (1427) C14H14N2O3 > (1427) 258.276824951172 > (1427) > (1427) 18 > (1427) C > (1427) 10 > (1427) MyriaScreenII > (1427) http://myriascreen.com/ > (1427) c1(c(ccc(c1)OC)OC)NC(c1ccncc1)=O > (1427) N-(2,5-dimethoxyphenyl)-4-pyridylcarboxamide > (1427) 5 > (1427) 4 > (1427) 2 > (1427) -3.48995399475098 > (1427) 1.41553318500519 > (1427) 3 > (1427) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.1000 -0.0200 0.0000 S 0 0 0 0 0 0 0.1000 -0.0100 0.0000 N 0 0 0 0 0 0 0.5900 0.8500 0.0000 C 0 0 0 0 0 0 1.5800 0.8500 0.0000 C 0 0 0 0 0 0 2.0900 -0.0100 0.0000 N 0 0 0 0 0 0 1.6000 -0.8700 0.0000 C 0 0 0 0 0 0 0.5900 -0.8700 0.0000 C 0 0 0 0 0 0 3.0800 0.0100 0.0000 C 0 0 0 0 0 0 3.5800 -0.8500 0.0000 C 0 0 0 0 0 0 4.5700 -0.8500 0.0000 C 0 0 0 0 0 0 5.0600 -1.7100 0.0000 C 0 0 0 0 0 0 4.5700 -2.5700 0.0000 C 0 0 0 0 0 0 3.5800 -2.5700 0.0000 C 0 0 0 0 0 0 3.0800 -1.7100 0.0000 C 0 0 0 0 0 0 -2.0900 -0.0200 0.0000 C 0 0 0 0 0 0 -2.5900 0.8500 0.0000 C 0 0 0 0 0 0 -3.5800 0.8500 0.0000 C 0 0 0 0 0 0 -4.0700 1.7100 0.0000 N 0 0 0 0 0 0 -3.5800 2.5700 0.0000 O 0 0 0 0 0 0 -5.0500 1.7100 0.0000 O 0 0 0 0 0 0 -4.0900 -0.0100 0.0000 C 0 0 0 0 0 0 -3.5800 -0.8700 0.0000 C 0 0 0 0 0 0 -2.5900 -0.8800 0.0000 C 0 0 0 0 0 0 -5.0600 -0.0100 0.0000 C 0 0 0 0 0 0 -1.1100 -1.0000 0.0000 O 0 0 0 0 0 0 -1.1100 0.9800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 25 2 0 1 26 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 15 23 2 0 16 17 2 0 17 18 1 0 17 21 1 0 18 19 1 0 18 20 2 0 21 22 2 0 21 24 1 0 22 23 1 0 M CHG 2 18 1 19 -1 M END > (1428) ST031799 > (1428) C18H21N3O4S > (1428) 375.448547363281 > (1428) > (1428) 18 > (1428) D > (1428) 10 > (1428) MyriaScreenII > (1428) http://myriascreen.com/ > (1428) S(N1CCN(CC1)Cc1ccccc1)(c1cc([N+]([O-])=O)c(cc1)C)(=O)=O > (1428) 1-methyl-2-nitro-4-{[4-benzylpiperazinyl]sulfonyl}benzene > (1428) 7 > (1428) 4 > (1428) 1 > (1428) -4.63470554351807 > (1428) 3.08254981040955 > (1428) 4 > (1428) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 4.2500 1.9100 0.0000 S 0 0 0 0 0 0 3.3800 1.3800 0.0000 C 0 0 0 0 0 0 2.5300 1.8700 0.0000 C 0 0 0 0 0 0 1.6700 1.4100 0.0000 C 0 0 0 0 0 0 1.6700 0.3900 0.0000 C 0 0 0 0 0 0 2.5300 -0.1000 0.0000 C 0 0 0 0 0 0 3.3800 0.3900 0.0000 C 0 0 0 0 0 0 0.7800 -0.1000 0.0000 C 0 0 0 0 0 0 -0.0800 0.4200 0.0000 C 0 0 0 0 0 0 -0.9600 -0.0600 0.0000 N 0 0 0 0 0 0 -1.9500 -0.0600 0.0000 C 0 0 0 0 0 0 -2.7500 -0.8500 0.0000 C 0 0 0 0 0 0 -2.5600 -1.8300 0.0000 C 0 0 0 0 0 0 -3.3400 -2.5100 0.0000 C 0 0 0 0 0 0 -4.3000 -2.1700 0.0000 C 0 0 0 0 0 0 -4.4800 -1.1700 0.0000 C 0 0 0 0 0 0 -3.7200 -0.5100 0.0000 C 0 0 0 0 0 0 -5.1100 -2.7700 0.0000 Br 0 0 0 0 0 0 -2.2900 0.6500 0.0000 O 0 0 0 0 0 0 3.7300 2.7700 0.0000 O 0 0 0 0 0 0 5.1100 2.4200 0.0000 O 0 0 0 0 0 0 4.7600 1.0300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 20 2 0 1 21 2 0 1 22 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 19 2 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 M END > (1429) ST031879 > (1429) C15H15BrN2O3S > (1429) 383.265777587891 > (1429) > (1429) 18 > (1429) E > (1429) 10 > (1429) MyriaScreenII > (1429) http://myriascreen.com/ > (1429) S(c1ccc(cc1)CCNC(c1ccc(cc1)Br)=O)(=O)(=O)N > (1429) (4-bromophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]carboxamide > (1429) 5 > (1429) 4 > (1429) 2 > (1429) -4.14579010009766 > (1429) 2.9362006187439 > (1429) 3 > (1429) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -2.3200 0.0400 0.0000 N 0 0 0 0 0 0 -2.9900 0.7500 0.0000 C 0 0 0 0 0 0 -3.8900 0.3600 0.0000 C 0 0 0 0 0 0 -3.7800 -0.6300 0.0000 C 0 0 0 0 0 0 -2.8100 -0.8500 0.0000 C 0 0 0 0 0 0 -2.3600 -1.7600 0.0000 O 0 0 0 0 0 0 -4.5900 -1.2500 0.0000 C 0 0 0 0 0 0 -5.5100 -0.8300 0.0000 C 0 0 0 0 0 0 -5.6200 0.1300 0.0000 C 0 0 0 0 0 0 -4.8100 0.7500 0.0000 C 0 0 0 0 0 0 -2.7500 1.7600 0.0000 O 0 0 0 0 0 0 -1.3200 0.1800 0.0000 C 0 0 0 0 0 0 -0.7100 -0.6300 0.0000 C 0 0 0 0 0 0 0.2800 -0.6300 0.0000 N 0 0 0 0 0 0 0.5100 0.3500 0.0000 C 0 0 0 0 0 0 1.4500 0.6300 0.0000 C 0 0 0 0 0 0 2.1900 -0.0300 0.0000 N 0 0 0 0 0 0 3.1700 0.2900 0.0000 C 0 0 0 0 0 0 3.8700 -0.4100 0.0000 C 0 0 0 0 0 0 4.8400 -0.1000 0.0000 C 0 0 0 0 0 0 5.0600 0.8300 0.0000 C 0 0 0 0 0 0 4.3200 1.5100 0.0000 C 0 0 0 0 0 0 3.3500 1.2100 0.0000 C 0 0 0 0 0 0 5.6200 -0.7700 0.0000 C 0 0 0 0 0 0 3.6400 -1.3900 0.0000 C 0 0 0 0 0 0 1.9700 -1.0100 0.0000 C 0 0 0 0 0 0 1.0200 -1.3200 0.0000 C 0 0 0 0 0 0 -1.2000 -1.4800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 13 14 1 0 13 28 2 0 14 15 1 0 14 27 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 26 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 25 1 0 20 21 2 0 20 24 1 0 21 22 1 0 22 23 2 0 26 27 1 0 M END > (1430) ST031899 > (1430) C22H23N3O3 > (1430) 377.443054199219 > (1430) > (1430) 18 > (1430) F > (1430) 10 > (1430) MyriaScreenII > (1430) http://myriascreen.com/ > (1430) N1(C(c2ccccc2C1=O)=O)CC(N1CCN(CC1)c1c(c(C)ccc1)C)=O > (1430) 2-{2-[4-(2,3-dimethylphenyl)piperazinyl]-2-oxoethyl}benzo[c]azolidine-1,3-dion e > (1430) 6 > (1430) 4 > (1430) 1 > (1430) -4.51481866836548 > (1430) 2.14769577980042 > (1430) 3 > (1430) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -3.1100 0.7800 0.0000 S 0 0 0 0 0 0 -4.1100 0.7700 0.0000 N 0 0 0 0 0 0 -4.6100 -0.1000 0.0000 C 0 0 0 0 0 0 -5.6100 -0.0900 0.0000 N 0 0 0 0 0 0 -5.9100 -1.0500 0.0000 O 0 0 0 0 0 0 -5.1000 -1.6200 0.0000 C 0 0 0 0 0 0 -4.2900 -1.0300 0.0000 C 0 0 0 0 0 0 -5.1100 -2.6200 0.0000 C 0 0 0 0 0 0 -2.0800 0.7700 0.0000 C 0 0 0 0 0 0 -1.6100 -0.0800 0.0000 C 0 0 0 0 0 0 -0.6000 -0.0600 0.0000 C 0 0 0 0 0 0 -0.1100 0.8100 0.0000 C 0 0 0 0 0 0 0.9000 0.8100 0.0000 N 0 0 0 0 0 0 1.3700 1.6900 0.0000 C 0 0 0 0 0 0 2.3800 1.7100 0.0000 C 0 0 0 0 0 0 2.8700 2.5900 0.0000 C 0 0 0 0 0 0 3.8600 2.5900 0.0000 C 0 0 0 0 0 0 4.3600 1.7400 0.0000 C 0 0 0 0 0 0 5.3800 1.7400 0.0000 N 0 0 0 0 0 0 5.8800 2.6200 0.0000 O 0 0 0 0 0 0 5.9100 0.8800 0.0000 O 0 0 0 0 0 0 3.8700 0.8600 0.0000 C 0 0 0 0 0 0 2.8700 0.8600 0.0000 C 0 0 0 0 0 0 0.8500 2.5500 0.0000 O 0 0 0 0 0 0 -0.6000 1.6500 0.0000 C 0 0 0 0 0 0 -1.5800 1.6400 0.0000 C 0 0 0 0 0 0 -3.1100 1.8000 0.0000 O 0 0 0 0 0 0 -3.0900 -0.2300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 27 2 0 1 28 2 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 9 10 1 0 9 26 2 0 10 11 2 0 11 12 1 0 12 13 1 0 12 25 2 0 13 14 1 0 14 15 1 0 14 24 2 0 15 16 1 0 15 23 2 0 16 17 2 0 17 18 1 0 18 19 1 0 18 22 2 0 19 20 1 0 19 21 2 0 22 23 1 0 25 26 1 0 M CHG 2 19 1 20 -1 M END > (1431) ST031929 > (1431) C17H14N4O6S > (1431) 402.387512207031 > (1431) > (1431) 18 > (1431) G > (1431) 10 > (1431) MyriaScreenII > (1431) http://myriascreen.com/ > (1431) S(Nc1noc(c1)C)(c1ccc(NC(c2ccc([N+]([O-])=O)cc2)=O)cc1)(=O)=O > (1431) N-(4-{[(5-methylisoxazol-3-yl)amino]sulfonyl}phenyl)(4-nitrophenyl)carboxamide > (1431) 10 > (1431) 4 > (1431) 0 > (1431) -4.30172920227051 > (1431) 2.70359015464783 > (1431) 6 > (1431) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 1.3100 -1.1800 0.0000 C 0 0 0 0 0 0 0.4400 -0.6800 0.0000 C 0 0 0 0 0 0 -0.4300 -1.1800 0.0000 C 0 0 0 0 0 0 -0.4300 -2.2200 0.0000 C 0 0 0 0 0 0 -1.2900 -2.7100 0.0000 C 0 0 0 0 0 0 -2.1500 -2.2000 0.0000 C 0 0 0 0 0 0 -3.0200 -1.6800 0.0000 C 0 0 0 0 0 0 -2.1400 -3.2800 0.0000 C 0 0 0 0 0 0 -2.1500 -1.2000 0.0000 C 0 0 0 0 0 0 -1.2900 -0.7100 0.0000 C 0 0 0 0 0 0 -1.2900 0.2900 0.0000 O 0 0 0 0 0 0 0.4400 -2.7000 0.0000 O 0 0 0 0 0 0 1.3100 -2.2200 0.0000 C 0 0 0 0 0 0 2.1900 -2.7000 0.0000 N 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.2900 0.7900 0.0000 C 0 0 0 0 0 0 1.2900 1.7800 0.0000 C 0 0 0 0 0 0 0.4300 2.2500 0.0000 C 0 0 0 0 0 0 -0.4100 1.7500 0.0000 C 0 0 0 0 0 0 -0.4100 0.7600 0.0000 C 0 0 0 0 0 0 0.4300 3.2700 0.0000 Cl 0 0 0 0 0 0 2.1400 2.2800 0.0000 N 0 0 0 0 0 0 2.1400 3.2800 0.0000 O 0 0 0 0 0 0 3.0100 1.7900 0.0000 O 0 0 0 0 0 0 2.1600 -0.6700 0.0000 C 0 0 0 0 0 0 3.0200 -0.1500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 25 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 12 13 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 21 1 0 19 20 2 0 22 23 2 0 22 24 1 0 25 26 3 0 M CHG 2 22 1 24 -1 M END > (1432) ST031954 > (1432) C18H16ClN3O4 > (1432) 373.795562744141 > (1432) C2H5OH > (1432) 18 > (1432) H > (1432) 10 > (1432) MyriaScreenII > (1432) http://myriascreen.com/ > (1432) C=1(C(C=2C(CC(CC2OC1N)(C)C)=O)c1cc([N+]([O-])=O)c(cc1)Cl)C#N > (1432) 2-amino-4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-5-oxo-4H-6,7,8-trihydrochromen e-3-carbonitrile > (1432) 7 > (1432) 4 > (1432) 1 > (1432) -4.50127696990967 > (1432) 3.48567605018616 > (1432) 4 > (1432) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 1.3900 -1.5300 0.0000 C 0 0 0 0 0 0 1.3900 -2.5500 0.0000 C 0 0 0 0 0 0 2.2700 -3.1200 0.0000 N 0 0 0 0 0 0 0.5500 -3.0500 0.0000 O 0 0 0 0 0 0 -0.3200 -2.5500 0.0000 C 0 0 0 0 0 0 -0.3200 -1.5300 0.0000 C 0 0 0 0 0 0 0.5500 -1.0300 0.0000 C 0 0 0 0 0 0 0.5700 -0.0500 0.0000 C 0 0 0 0 0 0 1.4300 0.3900 0.0000 C 0 0 0 0 0 0 1.4900 1.3900 0.0000 C 0 0 0 0 0 0 0.6500 1.9200 0.0000 C 0 0 0 0 0 0 -0.2100 1.4800 0.0000 C 0 0 0 0 0 0 -0.2600 0.4700 0.0000 C 0 0 0 0 0 0 0.6600 2.9000 0.0000 O 0 0 0 0 0 0 1.5000 3.3600 0.0000 C 0 0 0 0 0 0 -1.1600 -1.0300 0.0000 C 0 0 0 0 0 0 -2.0000 -1.5300 0.0000 C 0 0 0 0 0 0 -2.0000 -2.5500 0.0000 C 0 0 0 0 0 0 -1.1600 -3.0500 0.0000 C 0 0 0 0 0 0 -3.0800 -2.2700 0.0000 C 0 0 0 0 0 0 -2.8000 -3.3600 0.0000 C 0 0 0 0 0 0 -1.1600 -0.0500 0.0000 O 0 0 0 0 0 0 2.2400 -1.0000 0.0000 C 0 0 0 0 0 0 3.1500 -1.4300 0.0000 O 0 0 0 0 0 0 3.9800 -0.9000 0.0000 C 0 0 0 0 0 0 4.8300 -1.3900 0.0000 C 0 0 0 0 0 0 2.1600 -0.0300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 23 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 19 1 0 6 7 1 0 6 16 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 16 17 1 0 16 22 2 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 23 24 1 0 23 27 2 0 24 25 1 0 25 26 1 0 M END > (1433) ST032167 > (1433) C21H25NO5 > (1433) 371.433227539063 > (1433) > (1433) 18 > (1433) A > (1433) 11 > (1433) MyriaScreenII > (1433) http://myriascreen.com/ > (1433) C1(=C(OC2=C(C1c1ccc(cc1)OC)C(CC(C)(C)C2)=O)N)C(=O)OCC > (1433) ethyl 2-amino-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4H-6,7,8-trihydrochromene -3-carboxylate > (1433) 6 > (1433) 4 > (1433) 3 > (1433) -4.79854488372803 > (1433) 3.97774267196655 > (1433) 5 > (1433) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 31 0 0 0 0 0 0 0 0999 V2000 3.9400 -1.5600 0.0000 C 0 0 0 0 0 0 3.0600 -2.1300 0.0000 C 0 0 0 0 0 0 3.9800 -2.2000 0.0000 C 0 0 0 0 0 0 4.4600 -1.2800 0.0000 C 0 0 0 0 0 0 5.3100 -0.6800 0.0000 C 0 0 0 0 0 0 4.4400 -0.6400 0.0000 C 0 0 0 0 0 0 3.8500 0.1500 0.0000 C 0 0 0 0 0 0 2.9200 -0.3600 0.0000 C 0 0 0 0 0 0 1.9800 -0.0500 0.0000 C 0 0 0 0 0 0 1.8100 0.9300 0.0000 O 0 0 0 0 0 0 1.2100 -0.7200 0.0000 N 0 0 0 0 0 0 1.4100 -1.6900 0.0000 C 0 0 0 0 0 0 2.3300 -2.0900 0.0000 N 0 0 0 0 0 0 2.2300 -3.0900 0.0000 N 0 0 0 0 0 0 1.2400 -3.2900 0.0000 C 0 0 0 0 0 0 0.8400 -4.1900 0.0000 C 0 0 0 0 0 0 -0.1500 -4.2700 0.0000 C 0 0 0 0 0 0 -0.5700 -5.1600 0.0000 C 0 0 0 0 0 0 0.0400 -6.0100 0.0000 C 0 0 0 0 0 0 1.0000 -5.9200 0.0000 C 0 0 0 0 0 0 1.4400 -5.0100 0.0000 C 0 0 0 0 0 0 -0.3000 -6.9500 0.0000 N 0 0 0 0 0 0 -1.2900 -7.1200 0.0000 O 0 0 0 0 0 0 0.3500 -7.7000 0.0000 O 0 0 0 0 0 0 0.7300 -2.4300 0.0000 S 0 0 0 0 0 0 3.8500 -0.4900 0.0000 C 0 0 0 0 0 0 2.4700 -1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 27 1 0 3 4 1 0 4 5 1 0 4 26 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 26 1 0 8 27 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 12 25 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 25 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 22 23 2 0 22 24 1 0 M CHG 2 22 1 24 -1 M END > (1434) ST032219 > (1434) C19H20N4O3S > (1434) 384.458953857422 > (1434) > (1434) 18 > (1434) B > (1434) 11 > (1434) MyriaScreenII > (1434) http://myriascreen.com/ > (1434) C1C2CC3(C(Nc4sc(nn4)c4ccc([N+]([O-])=O)cc4)=O)CC(C2)CC1C3 > (1434) adamantanyl-N-[5-(4-nitrophenyl)(1,3,4-thiadiazol-2-yl)]carboxamide > (1434) 7 > (1434) 4 > (1434) 0 > (1434) -5.31212520599365 > (1434) 5.74457693099976 > (1434) 3 > (1434) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -1.7500 0.8300 0.0000 C 0 0 0 0 0 0 -1.2400 -0.0300 0.0000 C 0 0 0 0 0 0 -1.7500 -0.9000 0.0000 C 0 0 0 0 0 0 -2.7500 -0.9000 0.0000 C 0 0 0 0 0 0 -3.2300 -1.7700 0.0000 N 0 0 0 0 0 0 -3.2600 -0.0300 0.0000 O 0 0 0 0 0 0 -2.7500 0.8300 0.0000 C 0 0 0 0 0 0 -3.2300 1.7000 0.0000 C 0 0 0 0 0 0 -1.2600 -1.7700 0.0000 C 0 0 0 0 0 0 -0.7800 -2.6400 0.0000 N 0 0 0 0 0 0 -0.2400 -0.0300 0.0000 C 0 0 0 0 0 0 0.2800 0.8300 0.0000 C 0 0 0 0 0 0 1.2800 0.8300 0.0000 C 0 0 0 0 0 0 1.7900 -0.0300 0.0000 C 0 0 0 0 0 0 2.7700 -0.0300 0.0000 C 0 0 0 0 0 0 3.2600 0.8500 0.0000 O 0 0 0 0 0 0 3.2300 -0.9100 0.0000 O 0 0 0 0 0 0 2.7900 -1.7800 0.0000 C 0 0 0 0 0 0 1.2800 -0.9000 0.0000 C 0 0 0 0 0 0 0.2800 -0.9000 0.0000 C 0 0 0 0 0 0 -1.2600 1.7000 0.0000 C 0 0 0 0 0 0 -0.3000 1.7000 0.0000 O 0 0 0 0 0 0 0.1800 2.5600 0.0000 C 0 0 0 0 0 0 1.1800 2.5600 0.0000 C 0 0 0 0 0 0 -1.7600 2.6400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 21 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 3 0 11 12 1 0 11 20 2 0 12 13 2 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 15 17 1 0 17 18 1 0 19 20 1 0 21 22 1 0 21 25 2 0 22 23 1 0 23 24 1 0 M END > (1435) ST032370 > (1435) C18H18N2O5 > (1435) 342.351409912109 > (1435) > (1435) 18 > (1435) C > (1435) 11 > (1435) MyriaScreenII > (1435) http://myriascreen.com/ > (1435) C=1(C(C(C#N)=C(OC1C)N)c1ccc(C(=O)OC)cc1)C(=O)OCC > (1435) ethyl 6-amino-5-cyano-4-[4-(methoxycarbonyl)phenyl]-2-methyl-4H-pyran-3-carbox ylate > (1435) 7 > (1435) 4 > (1435) 4 > (1435) -4.20069026947021 > (1435) 2.68050241470337 > (1435) 5 > (1435) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.0100 -0.2800 0.0000 C 0 0 0 0 0 0 0.2600 0.7100 0.0000 S 0 0 0 0 0 0 -0.7100 0.9600 0.0000 O 0 0 0 0 0 0 1.2500 0.4400 0.0000 O 0 0 0 0 0 0 0.5300 1.6800 0.0000 C 0 0 0 0 0 0 -0.1800 2.3900 0.0000 C 0 0 0 0 0 0 0.0800 3.3200 0.0000 C 0 0 0 0 0 0 1.0500 3.5900 0.0000 C 0 0 0 0 0 0 1.7500 2.9100 0.0000 C 0 0 0 0 0 0 1.4800 1.9400 0.0000 C 0 0 0 0 0 0 0.7200 -1.0000 0.0000 C 0 0 0 0 0 0 0.4800 -1.9500 0.0000 C 0 0 0 0 0 0 -0.4800 -2.2200 0.0000 N 0 0 0 0 0 0 -1.2000 -1.5100 0.0000 C 0 0 0 0 0 0 -0.9400 -0.5500 0.0000 C 0 0 0 0 0 0 -1.6500 0.1600 0.0000 F 0 0 0 0 0 0 -2.1600 -1.7900 0.0000 F 0 0 0 0 0 0 1.2000 -2.6300 0.0000 N 0 0 0 0 0 0 2.1600 -2.3400 0.0000 C 0 0 0 0 0 0 0.9700 -3.5900 0.0000 C 0 0 0 0 0 0 1.7100 -0.7400 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 15 2 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 2 0 11 21 1 0 12 13 1 0 12 18 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 1 0 18 19 1 0 18 20 1 0 M END > (1436) ST032605 > (1436) C13H11F3N2O2S > (1436) 316.303833007813 > (1436) > (1436) 18 > (1436) D > (1436) 11 > (1436) MyriaScreenII > (1436) http://myriascreen.com/ > (1436) c1(S(=O)(=O)c2ccccc2)c(c(N(C)C)nc(c1F)F)F > (1436) 2-(dimethylamino)-3,5,6-trifluoro-4-(phenylsulfonyl)pyridine > (1436) 4 > (1436) 4 > (1436) 1 > (1436) -3.77678489685059 > (1436) 1.80405068397522 > (1436) 2 > (1436) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 2.9500 -1.0300 0.0000 S 0 0 0 0 0 0 3.9000 -0.7800 0.0000 N 0 0 0 0 0 0 4.1500 0.1700 0.0000 C 0 0 0 0 0 0 3.4500 0.8500 0.0000 N 0 0 0 0 0 0 3.6900 1.8100 0.0000 C 0 0 0 0 0 0 4.6500 2.0800 0.0000 N 0 0 0 0 0 0 5.3500 1.4100 0.0000 C 0 0 0 0 0 0 5.1200 0.4300 0.0000 C 0 0 0 0 0 0 6.2900 1.7100 0.0000 C 0 0 0 0 0 0 2.9800 2.5100 0.0000 C 0 0 0 0 0 0 1.9800 -1.2900 0.0000 C 0 0 0 0 0 0 1.7300 -2.2700 0.0000 C 0 0 0 0 0 0 0.7500 -2.5100 0.0000 C 0 0 0 0 0 0 0.0200 -1.8400 0.0000 C 0 0 0 0 0 0 -0.9400 -2.0800 0.0000 N 0 0 0 0 0 0 -1.6500 -1.3900 0.0000 C 0 0 0 0 0 0 -1.3900 -0.3900 0.0000 O 0 0 0 0 0 0 -2.6300 -1.6300 0.0000 C 0 0 0 0 0 0 -3.3700 -0.9400 0.0000 O 0 0 0 0 0 0 -4.3500 -1.2100 0.0000 C 0 0 0 0 0 0 -4.6000 -2.1900 0.0000 C 0 0 0 0 0 0 -5.5700 -2.4200 0.0000 C 0 0 0 0 0 0 -6.2900 -1.7100 0.0000 C 0 0 0 0 0 0 -6.0200 -0.7500 0.0000 C 0 0 0 0 0 0 -5.0400 -0.5000 0.0000 C 0 0 0 0 0 0 0.2800 -0.8400 0.0000 C 0 0 0 0 0 0 1.2800 -0.5900 0.0000 C 0 0 0 0 0 0 2.6900 -0.0700 0.0000 O 0 0 0 0 0 0 3.1900 -1.9800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 28 2 0 1 29 2 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 2 0 7 8 1 0 7 9 1 0 11 12 2 0 11 27 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 26 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 26 27 2 0 M END > (1437) ST032777 > (1437) C20H20N4O4S > (1437) 412.469360351563 > (1437) > (1437) 18 > (1437) E > (1437) 11 > (1437) MyriaScreenII > (1437) http://myriascreen.com/ > (1437) S(Nc1nc(C)nc(c1)C)(c1ccc(NC(=O)COc2ccccc2)cc1)(=O)=O > (1437) N-(4-{[(2,6-dimethylpyrimidin-4-yl)amino]sulfonyl}phenyl)-2-phenoxyacetamide > (1437) 8 > (1437) 4 > (1437) 2 > (1437) -4.36928176879883 > (1437) 2.1066575050354 > (1437) 4 > (1437) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 -4.7600 -1.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.7500 0.0000 N 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 -2.1600 0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 1.2500 0.0000 O 0 0 0 0 0 0 -0.4300 0.2500 0.0000 N 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 2.1600 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 N 0 0 0 0 0 0 4.7600 0.2500 0.0000 O 0 0 0 0 0 0 3.9000 -1.2500 0.0000 O 0 0 0 0 0 0 0.4300 -1.2500 0.0000 O 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 24 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 13 23 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 2 0 20 21 1 0 20 22 2 0 M CHG 2 20 1 21 -1 M END > (1438) ST032888 > (1438) C15H10N4O4S > (1438) 342.3349609375 > (1438) > (1438) 18 > (1438) F > (1438) 11 > (1438) MyriaScreenII > (1438) http://myriascreen.com/ > (1438) c1cccc2c1[nH]c(n(c2=O)NC(c1cccc(c1)[N+]([O-])=O)=O)=S > (1438) (3-nitrophenyl)-N-(4-oxo-2-thioxo(1,3-dihydroquinazolin-3-yl))carboxamide > (1438) 8 > (1438) 4 > (1438) 2 > (1438) -3.39198517799377 > (1438) 0.415895313024521 > (1438) 4 > (1438) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.2500 -2.0900 0.0000 C 0 0 0 0 0 0 -1.7500 -1.2200 0.0000 C 0 0 0 0 0 0 -1.2500 -0.3600 0.0000 C 0 0 0 0 0 0 -0.2500 -0.3600 0.0000 C 0 0 0 0 0 0 0.2500 -1.2200 0.0000 C 0 0 0 0 0 0 -0.2500 -2.0900 0.0000 C 0 0 0 0 0 0 1.2500 -1.2200 0.0000 C 0 0 0 0 0 0 1.7500 -2.0900 0.0000 C 0 0 0 0 0 0 2.7500 -2.0900 0.0000 C 0 0 0 0 0 0 3.2500 -2.9600 0.0000 O 0 0 0 0 0 0 3.2500 -1.2200 0.0000 O 0 0 0 0 0 0 1.7500 -0.3600 0.0000 N 0 0 0 0 0 0 1.2500 0.5100 0.0000 C 0 0 0 0 0 0 1.7500 1.3700 0.0000 C 0 0 0 0 0 0 1.3400 2.2900 0.0000 C 0 0 0 0 0 0 2.0900 2.9600 0.0000 C 0 0 0 0 0 0 2.9500 2.4600 0.0000 C 0 0 0 0 0 0 2.7400 1.4800 0.0000 S 0 0 0 0 0 0 0.2500 0.5100 0.0000 O 0 0 0 0 0 0 -2.7500 -1.2200 0.0000 O 0 0 0 0 0 0 -3.2500 -0.3600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 20 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 1 0 13 19 2 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 17 18 1 0 20 21 1 0 M END > (1439) ST032911 > (1439) C15H15NO4S > (1439) 305.354431152344 > (1439) > (1439) 18 > (1439) G > (1439) 11 > (1439) MyriaScreenII > (1439) http://myriascreen.com/ > (1439) c1c(ccc(c1)C(CC(O)=O)NC(=O)c1cccs1)OC > (1439) 3-(4-methoxyphenyl)-3-(2-thienylcarbonylamino)propanoic acid > (1439) 5 > (1439) 4 > (1439) 5 > (1439) -3.93262076377869 > (1439) 2.72241258621216 > (1439) 4 > (1439) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -1.5000 -3.0300 0.0000 C 0 0 0 0 0 0 -2.0000 -2.1600 0.0000 C 0 0 0 0 0 0 -1.5000 -1.3000 0.0000 C 0 0 0 0 0 0 -0.5000 -1.3000 0.0000 C 0 0 0 0 0 0 0.0000 -2.1600 0.0000 C 0 0 0 0 0 0 -0.5000 -3.0300 0.0000 C 0 0 0 0 0 0 1.0000 -2.1600 0.0000 C 0 0 0 0 0 0 1.5000 -3.0300 0.0000 C 0 0 0 0 0 0 2.5000 -3.0300 0.0000 C 0 0 0 0 0 0 3.0000 -2.1600 0.0000 O 0 0 0 0 0 0 3.0000 -3.9000 0.0000 O 0 0 0 0 0 0 1.5000 -1.3000 0.0000 N 0 0 0 0 0 0 1.0000 -0.4300 0.0000 C 0 0 0 0 0 0 1.5000 0.4300 0.0000 C 0 0 0 0 0 0 1.0000 1.3000 0.0000 O 0 0 0 0 0 0 1.5000 2.1700 0.0000 C 0 0 0 0 0 0 2.5000 2.1700 0.0000 C 0 0 0 0 0 0 3.0000 3.0300 0.0000 C 0 0 0 0 0 0 2.5000 3.9000 0.0000 C 0 0 0 0 0 0 1.5000 3.9000 0.0000 C 0 0 0 0 0 0 1.0000 3.0300 0.0000 C 0 0 0 0 0 0 0.0000 -0.4300 0.0000 O 0 0 0 0 0 0 -3.0000 -2.1600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 23 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 9 11 2 0 12 13 1 0 13 14 1 0 13 22 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (1440) ST032913 > (1440) C18H19NO4 > (1440) 313.353210449219 > (1440) > (1440) 18 > (1440) H > (1440) 11 > (1440) MyriaScreenII > (1440) http://myriascreen.com/ > (1440) c1c(ccc(c1)C(CC(O)=O)NC(=O)COc1ccccc1)C > (1440) 3-(4-methylphenyl)-3-(2-phenoxyacetylamino)propanoic acid > (1440) 5 > (1440) 4 > (1440) 6 > (1440) -4.27637672424316 > (1440) 3.46427297592163 > (1440) 4 > (1440) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.7500 -0.2700 0.0000 C 0 0 0 0 0 0 1.0500 0.6900 0.0000 C 0 0 0 0 0 0 0.4600 1.4900 0.0000 C 0 0 0 0 0 0 1.0400 2.3000 0.0000 N 0 0 0 0 0 0 1.9900 2.0000 0.0000 C 0 0 0 0 0 0 2.0000 1.0000 0.0000 S 0 0 0 0 0 0 2.8000 2.5900 0.0000 S 0 0 0 0 0 0 0.7300 3.2500 0.0000 C 0 0 0 0 0 0 1.3900 3.9900 0.0000 C 0 0 0 0 0 0 -0.2500 3.4500 0.0000 C 0 0 0 0 0 0 -0.5400 1.4800 0.0000 O 0 0 0 0 0 0 1.3400 -1.0700 0.0000 C 0 0 0 0 0 0 0.7600 -1.8900 0.0000 N 0 0 0 0 0 0 -0.1900 -1.5900 0.0000 C 0 0 0 0 0 0 -0.2000 -0.5900 0.0000 C 0 0 0 0 0 0 -1.0700 -0.0900 0.0000 C 0 0 0 0 0 0 -1.9300 -0.5900 0.0000 C 0 0 0 0 0 0 -1.9300 -1.5900 0.0000 C 0 0 0 0 0 0 -1.0700 -2.0900 0.0000 C 0 0 0 0 0 0 -2.8000 -0.0900 0.0000 Br 0 0 0 0 0 0 1.0700 -2.8400 0.0000 C 0 0 0 0 0 0 2.0500 -3.0400 0.0000 C 0 0 0 0 0 0 2.3700 -3.9900 0.0000 C 0 0 0 0 0 0 2.3400 -1.0700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 15 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 8 10 1 0 12 13 1 0 12 24 2 0 13 14 1 0 13 21 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 21 22 1 0 22 23 1 0 M END > (1441) L440175 > (1441) C17H17BrN2O2S2 > (1441) 425.370269775391 > (1441) > (1441) 19 > (1441) A > (1441) 2 > (1441) MyriaScreenII > (1441) http://myriascreen.com/ > (1441) C1(=C2\C(N(C(C)C)C(S2)=S)=O)/C(N(CCC)c2c1cc(cc2)Br)=O > (1441) 5-(5-bromo-2-oxo-1-propylbenzo[d]azolidin-3-ylidene)-3-(methylethyl)-2-thioxo- 1,3-thiazolidin-4-one > (1441) 4 > (1441) 4 > (1441) 3 > (1441) -5.03456258773804 > (1441) 4.34240770339966 > (1441) 2 > (1441) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 0.7500 -1.0100 0.0000 C 0 0 0 0 0 0 1.0500 -0.0600 0.0000 C 0 0 0 0 0 0 0.4500 0.7500 0.0000 C 0 0 0 0 0 0 1.0400 1.5600 0.0000 N 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 2.0000 0.2500 0.0000 S 0 0 0 0 0 0 2.8000 1.8400 0.0000 S 0 0 0 0 0 0 0.7200 2.5000 0.0000 C 0 0 0 0 0 0 1.3900 3.2500 0.0000 C 0 0 0 0 0 0 2.3700 3.1600 0.0000 O 0 0 0 0 0 0 2.7800 4.0700 0.0000 C 0 0 0 0 0 0 2.0400 4.7300 0.0000 C 0 0 0 0 0 0 1.1700 4.2300 0.0000 C 0 0 0 0 0 0 -0.5500 0.7300 0.0000 O 0 0 0 0 0 0 1.3400 -1.8100 0.0000 C 0 0 0 0 0 0 0.7500 -2.6300 0.0000 N 0 0 0 0 0 0 -0.2000 -2.3300 0.0000 C 0 0 0 0 0 0 -0.2000 -1.3300 0.0000 C 0 0 0 0 0 0 -1.0700 -0.8300 0.0000 C 0 0 0 0 0 0 -1.9300 -1.3300 0.0000 C 0 0 0 0 0 0 -1.9300 -2.3300 0.0000 C 0 0 0 0 0 0 -1.0700 -2.8300 0.0000 C 0 0 0 0 0 0 -2.8000 -0.8300 0.0000 Br 0 0 0 0 0 0 1.0700 -3.5800 0.0000 C 0 0 0 0 0 0 2.0500 -3.7800 0.0000 C 0 0 0 0 0 0 2.3600 -4.7300 0.0000 C 0 0 0 0 0 0 2.3400 -1.8100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 18 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 14 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 1 0 15 16 1 0 15 27 2 0 16 17 1 0 16 24 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 24 25 1 0 25 26 1 0 M END > (1442) L441015 > (1442) C19H19BrN2O3S2 > (1442) 467.407531738281 > (1442) > (1442) 19 > (1442) B > (1442) 2 > (1442) MyriaScreenII > (1442) http://myriascreen.com/ > (1442) C1(=C2\C(N(CC3OCCC3)C(S2)=S)=O)/C(N(CCC)c2c1cc(cc2)Br)=O > (1442) 5-(5-bromo-2-oxo-1-propylbenzo[d]azolidin-3-ylidene)-3-(oxolan-2-ylmethyl)-2-t hioxo-1,3-thiazolidin-4-one > (1442) 5 > (1442) 4 > (1442) 4 > (1442) -5.0754861831665 > (1442) 3.86877918243408 > (1442) 3 > (1442) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 0.0100 0.3300 0.0000 C 0 0 0 0 0 0 0.0100 1.3400 0.0000 C 0 0 0 0 0 0 -0.8600 1.8300 0.0000 C 0 0 0 0 0 0 -1.7200 1.3300 0.0000 N 0 0 0 0 0 0 -1.7200 0.3200 0.0000 C 0 0 0 0 0 0 -0.8600 -0.1700 0.0000 N 0 0 0 0 0 0 -2.5700 -0.1800 0.0000 C 0 0 0 0 0 0 -3.4400 0.3100 0.0000 C 0 0 0 0 0 0 -3.4500 1.3200 0.0000 C 0 0 0 0 0 0 -2.5800 1.8200 0.0000 C 0 0 0 0 0 0 -4.3200 1.8100 0.0000 C 0 0 0 0 0 0 -0.8600 2.8300 0.0000 O 0 0 0 0 0 0 0.8700 1.8300 0.0000 C 0 0 0 0 0 0 1.7300 1.3400 0.0000 C 0 0 0 0 0 0 1.7400 0.3400 0.0000 C 0 0 0 0 0 0 0.8800 -0.1700 0.0000 N 0 0 0 0 0 0 0.8800 -1.1500 0.0000 C 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 -0.1100 -2.6300 0.0000 O 0 0 0 0 0 0 -1.0800 -2.8400 0.0000 C 0 0 0 0 0 0 -1.5700 -1.9800 0.0000 C 0 0 0 0 0 0 -0.8600 -1.1300 0.0000 C 0 0 0 0 0 0 2.6000 -0.1400 0.0000 N 0 0 0 0 0 0 2.5900 1.8400 0.0000 C 0 0 0 0 0 0 2.5900 2.8300 0.0000 O 0 0 0 0 0 0 3.4600 1.3500 0.0000 N 0 0 0 0 0 0 4.3200 1.8500 0.0000 C 0 0 0 0 0 0 4.3200 2.8400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 13 14 2 0 14 15 1 0 14 24 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 21 22 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 M END > (1443) L441139 > (1443) C20H19N5O3 > (1443) 377.402770996094 > (1443) > (1443) 19 > (1443) C > (1443) 2 > (1443) MyriaScreenII > (1443) http://myriascreen.com/ > (1443) c12c(c(=O)n3c(n2)ccc(C)c3)cc(c(n1Cc1occc1)=N)C(=O)NCC > (1443) N-ethyl[1-(2-furylmethyl)-2-imino-8-methyl-5-oxo(1,6-dihydropyridino[1,2-a]pyr idino[2,3-d]pyrimidin-3-yl)]carboxamide > (1443) 8 > (1443) 4 > (1443) 4 > (1443) -4.31687164306641 > (1443) 2.30963468551636 > (1443) 3 > (1443) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -1.2200 0.3400 0.0000 C 0 0 0 0 0 0 -1.2200 1.3300 0.0000 C 0 0 0 0 0 0 -2.0800 1.8300 0.0000 C 0 0 0 0 0 0 -2.9500 1.3300 0.0000 N 0 0 0 0 0 0 -2.9400 0.3300 0.0000 C 0 0 0 0 0 0 -2.0800 -0.1600 0.0000 N 0 0 0 0 0 0 -3.8000 -0.1800 0.0000 C 0 0 0 0 0 0 -4.6700 0.3200 0.0000 C 0 0 0 0 0 0 -4.6800 1.3200 0.0000 C 0 0 0 0 0 0 -3.8100 1.8200 0.0000 C 0 0 0 0 0 0 -5.5400 1.8200 0.0000 C 0 0 0 0 0 0 -2.0900 2.8300 0.0000 O 0 0 0 0 0 0 -0.3600 1.8400 0.0000 C 0 0 0 0 0 0 0.5000 1.3500 0.0000 C 0 0 0 0 0 0 0.5100 0.3500 0.0000 C 0 0 0 0 0 0 -0.3500 -0.1600 0.0000 N 0 0 0 0 0 0 -0.3400 -1.1600 0.0000 C 0 0 0 0 0 0 -1.2000 -1.6600 0.0000 C 0 0 0 0 0 0 -1.3100 -2.6500 0.0000 O 0 0 0 0 0 0 -2.2700 -2.8600 0.0000 C 0 0 0 0 0 0 -2.7800 -2.0000 0.0000 C 0 0 0 0 0 0 -2.0700 -1.1400 0.0000 C 0 0 0 0 0 0 1.3800 -0.1500 0.0000 N 0 0 0 0 0 0 1.3600 1.8500 0.0000 C 0 0 0 0 0 0 2.2300 1.3500 0.0000 N 0 0 0 0 0 0 3.0900 1.8500 0.0000 C 0 0 0 0 0 0 3.9600 1.3500 0.0000 C 0 0 0 0 0 0 4.0600 0.3700 0.0000 O 0 0 0 0 0 0 5.0400 0.1700 0.0000 C 0 0 0 0 0 0 5.5400 1.0300 0.0000 C 0 0 0 0 0 0 4.8600 1.7700 0.0000 C 0 0 0 0 0 0 1.3600 2.8400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 13 14 2 0 14 15 1 0 14 24 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 21 22 1 0 24 25 1 0 24 32 2 0 25 26 1 0 26 27 1 0 27 28 1 0 27 31 1 0 28 29 1 0 29 30 1 0 30 31 1 0 M END > (1444) L441163 > (1444) C23H23N5O4 > (1444) 433.466918945313 > (1444) > (1444) 19 > (1444) D > (1444) 2 > (1444) MyriaScreenII > (1444) http://myriascreen.com/ > (1444) c12c(c(=O)n3c(n2)ccc(C)c3)cc(c(n1Cc1occc1)=N)C(NCC1OCCC1)=O > (1444) [1-(2-furylmethyl)-2-imino-8-methyl-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2 ,3-d]pyrimidin-3-yl)]-N-(oxolan-2-ylmethyl)carboxamide > (1444) 9 > (1444) 4 > (1444) 5 > (1444) -4.58790969848633 > (1444) 2.33219575881958 > (1444) 4 > (1444) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.0100 -0.2600 0.0000 C 0 0 0 0 0 0 -0.0100 0.7400 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.7500 0.0000 N 0 0 0 0 0 0 -1.7400 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8800 -0.7600 0.0000 N 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2600 0.0000 C 0 0 0 0 0 0 -3.4600 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 2.2500 0.0000 O 0 0 0 0 0 0 0.8600 1.2400 0.0000 C 0 0 0 0 0 0 1.7300 0.7300 0.0000 C 0 0 0 0 0 0 1.7200 -0.2700 0.0000 C 0 0 0 0 0 0 0.8500 -0.7600 0.0000 N 0 0 0 0 0 0 0.8500 -1.7500 0.0000 C 0 0 0 0 0 0 -0.0300 -2.2500 0.0000 C 0 0 0 0 0 0 2.5900 -0.7700 0.0000 N 0 0 0 0 0 0 2.5900 1.2200 0.0000 C 0 0 0 0 0 0 3.4600 1.7200 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 19 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 1 0 19 20 3 0 M END > (1445) L441694 > (1445) C14H11N5O > (1445) 265.274444580078 > (1445) > (1445) 19 > (1445) E > (1445) 2 > (1445) MyriaScreenII > (1445) http://myriascreen.com/ > (1445) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CC)=N)C#N > (1445) 1-ethyl-2-imino-5-oxo-1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimidine-3-ca rbonitrile > (1445) 6 > (1445) 4 > (1445) 1 > (1445) -3.17402577400208 > (1445) 5.24064674973488E-02 > (1445) 1 > (1445) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -1.2900 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2900 0.5200 0.0000 C 0 0 0 0 0 0 -2.1600 1.0200 0.0000 C 0 0 0 0 0 0 -3.0200 0.5200 0.0000 N 0 0 0 0 0 0 -3.0300 -0.4800 0.0000 C 0 0 0 0 0 0 -2.1700 -0.9800 0.0000 N 0 0 0 0 0 0 -3.8900 -0.9800 0.0000 C 0 0 0 0 0 0 -4.7600 -0.4800 0.0000 C 0 0 0 0 0 0 -4.7600 0.5200 0.0000 C 0 0 0 0 0 0 -3.8900 1.0300 0.0000 C 0 0 0 0 0 0 -2.1600 2.0300 0.0000 O 0 0 0 0 0 0 -0.4300 1.0200 0.0000 C 0 0 0 0 0 0 0.4400 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4400 -0.9800 0.0000 N 0 0 0 0 0 0 -0.4500 -1.9900 0.0000 C 0 0 0 0 0 0 -1.3100 -2.4900 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 1.3100 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 N 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.4900 0.0000 C 0 0 0 0 0 0 4.7600 0.9900 0.0000 C 0 0 0 0 0 0 4.7600 1.9800 0.0000 C 0 0 0 0 0 0 3.9000 2.4900 0.0000 C 0 0 0 0 0 0 3.0300 1.9900 0.0000 C 0 0 0 0 0 0 1.3100 2.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 19 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 1 0 19 20 1 0 19 27 2 0 20 21 1 0 21 22 1 0 21 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > (1446) L441708 > (1446) C20H23N5O2 > (1446) 365.435119628906 > (1446) > (1446) 19 > (1446) F > (1446) 2 > (1446) MyriaScreenII > (1446) http://myriascreen.com/ > (1446) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CC)=N)C(NC1CCCCC1)=O > (1446) N-cyclohexyl(1-ethyl-2-imino-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]py rimidin-3-yl))carboxamide > (1446) 7 > (1446) 4 > (1446) 3 > (1446) -4.4483585357666 > (1446) 2.83241391181946 > (1446) 2 > (1446) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.8600 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8600 0.7400 0.0000 C 0 0 0 0 0 0 -1.7300 1.2600 0.0000 C 0 0 0 0 0 0 -2.5900 0.7500 0.0000 N 0 0 0 0 0 0 -2.6000 -0.2600 0.0000 C 0 0 0 0 0 0 -1.7400 -0.7600 0.0000 N 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -4.3200 -0.2600 0.0000 C 0 0 0 0 0 0 -4.3200 0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2600 0.0000 C 0 0 0 0 0 0 -1.7200 2.2500 0.0000 O 0 0 0 0 0 0 0.0000 1.2400 0.0000 C 0 0 0 0 0 0 0.8700 0.7300 0.0000 C 0 0 0 0 0 0 0.8600 -0.2700 0.0000 C 0 0 0 0 0 0 -0.0100 -0.7600 0.0000 N 0 0 0 0 0 0 -0.0100 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8800 -2.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7700 0.0000 N 0 0 0 0 0 0 1.7400 1.2200 0.0000 C 0 0 0 0 0 0 1.7400 2.2200 0.0000 O 0 0 0 0 0 0 2.6000 0.7300 0.0000 N 0 0 0 0 0 0 3.4600 1.2200 0.0000 C 0 0 0 0 0 0 4.3200 0.7300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 19 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 M END > (1447) L441759 > (1447) C16H17N5O2 > (1447) 311.343475341797 > (1447) > (1447) 19 > (1447) G > (1447) 2 > (1447) MyriaScreenII > (1447) http://myriascreen.com/ > (1447) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CC)=N)C(=O)NCC > (1447) N-ethyl(1-ethyl-2-imino-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimid in-3-yl))carboxamide > (1447) 7 > (1447) 4 > (1447) 3 > (1447) -3.63715791702271 > (1447) 1.05380654335022 > (1447) 2 > (1447) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -1.2200 -0.3400 0.0000 C 0 0 0 0 0 0 -1.2200 0.6600 0.0000 C 0 0 0 0 0 0 -2.0900 1.1600 0.0000 C 0 0 0 0 0 0 -2.9600 0.6600 0.0000 N 0 0 0 0 0 0 -2.9600 -0.3400 0.0000 C 0 0 0 0 0 0 -2.0900 -0.8400 0.0000 N 0 0 0 0 0 0 -3.8200 -0.8400 0.0000 C 0 0 0 0 0 0 -4.6800 -0.3400 0.0000 C 0 0 0 0 0 0 -4.6800 0.6600 0.0000 C 0 0 0 0 0 0 -3.8200 1.1700 0.0000 C 0 0 0 0 0 0 -2.0800 2.1700 0.0000 O 0 0 0 0 0 0 -0.3600 1.1600 0.0000 C 0 0 0 0 0 0 0.5100 0.6500 0.0000 C 0 0 0 0 0 0 0.5100 -0.3500 0.0000 C 0 0 0 0 0 0 -0.3700 -0.8400 0.0000 N 0 0 0 0 0 0 -0.3700 -1.8500 0.0000 C 0 0 0 0 0 0 -1.2500 -2.3400 0.0000 C 0 0 0 0 0 0 1.3700 -0.8500 0.0000 N 0 0 0 0 0 0 1.3800 1.1400 0.0000 C 0 0 0 0 0 0 2.2400 0.6500 0.0000 N 0 0 0 0 0 0 3.1000 1.1400 0.0000 C 0 0 0 0 0 0 4.0100 0.7400 0.0000 C 0 0 0 0 0 0 4.6800 1.4800 0.0000 C 0 0 0 0 0 0 4.1800 2.3400 0.0000 C 0 0 0 0 0 0 3.2100 2.1400 0.0000 C 0 0 0 0 0 0 1.3800 2.1400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 19 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 1 0 19 20 1 0 19 26 2 0 20 21 1 0 21 22 1 0 21 25 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (1448) L441783 > (1448) C19H21N5O2 > (1448) 351.408233642578 > (1448) > (1448) 19 > (1448) H > (1448) 2 > (1448) MyriaScreenII > (1448) http://myriascreen.com/ > (1448) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CC)=N)C(NC1CCCC1)=O > (1448) N-cyclopentyl(1-ethyl-2-imino-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]p yrimidin-3-yl))carboxamide > (1448) 7 > (1448) 4 > (1448) 3 > (1448) -4.21680784225464 > (1448) 2.33478736877441 > (1448) 2 > (1448) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2600 0.0000 C 0 0 0 0 0 0 0.0000 0.7400 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -1.7400 0.7500 0.0000 N 0 0 0 0 0 0 -1.7400 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7600 0.0000 N 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2600 0.0000 C 0 0 0 0 0 0 -3.4600 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -0.8600 2.2500 0.0000 O 0 0 0 0 0 0 0.8600 1.2400 0.0000 C 0 0 0 0 0 0 1.7300 0.7300 0.0000 C 0 0 0 0 0 0 1.7300 -0.2700 0.0000 C 0 0 0 0 0 0 0.8500 -0.7600 0.0000 N 0 0 0 0 0 0 0.8500 -1.7500 0.0000 C 0 0 0 0 0 0 -0.0300 -2.2500 0.0000 C 0 0 0 0 0 0 2.5900 -0.7700 0.0000 N 0 0 0 0 0 0 2.6000 1.2200 0.0000 C 0 0 0 0 0 0 2.6000 2.2200 0.0000 O 0 0 0 0 0 0 3.4600 0.7300 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 19 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 1 0 19 20 2 0 19 21 1 0 M END > (1449) L441805 > (1449) C14H13N5O2 > (1449) 283.289733886719 > (1449) > (1449) 19 > (1449) A > (1449) 3 > (1449) MyriaScreenII > (1449) http://myriascreen.com/ > (1449) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CC)=N)C(=O)N > (1449) 1-ethyl-2-imino-5-oxo-1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimidine-3-ca rboxamide > (1449) 7 > (1449) 4 > (1449) 2 > (1449) -3.06113243103027 > (1449) 5.37832751870155E-02 > (1449) 2 > (1449) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -1.7400 0.7500 0.0000 N 0 0 0 0 0 0 -1.7400 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 N 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2600 0.0000 C 0 0 0 0 0 0 -0.8600 2.2600 0.0000 O 0 0 0 0 0 0 0.8600 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.7300 0.0000 C 0 0 0 0 0 0 1.7300 -0.2700 0.0000 C 0 0 0 0 0 0 0.8500 -0.7500 0.0000 N 0 0 0 0 0 0 0.8500 -1.7600 0.0000 C 0 0 0 0 0 0 -0.0300 -2.2600 0.0000 C 0 0 0 0 0 0 -0.8900 -1.7600 0.0000 O 0 0 0 0 0 0 -1.7500 -2.2500 0.0000 C 0 0 0 0 0 0 2.5900 -0.7700 0.0000 N 0 0 0 0 0 0 2.6000 1.2300 0.0000 C 0 0 0 0 0 0 2.6000 2.2300 0.0000 O 0 0 0 0 0 0 3.4600 0.7300 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 21 1 0 14 15 1 0 14 20 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 21 22 2 0 21 23 1 0 M END > (1450) L441848 > (1450) C15H15N5O3 > (1450) 313.316009521484 > (1450) > (1450) 19 > (1450) B > (1450) 3 > (1450) MyriaScreenII > (1450) http://myriascreen.com/ > (1450) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CCOC)=N)C(=O)N > (1450) 2-imino-1-(2-methoxyethyl)-5-oxo-1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyri midine-3-carboxamide > (1450) 8 > (1450) 4 > (1450) 4 > (1450) -2.94151902198792 > (1450) -0.800790429115295 > (1450) 3 > (1450) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.0000 0.3500 0.0000 C 0 0 0 0 0 0 0.0000 1.3500 0.0000 C 0 0 0 0 0 0 -0.8700 1.8500 0.0000 C 0 0 0 0 0 0 -1.7400 1.3600 0.0000 N 0 0 0 0 0 0 -1.7400 0.3500 0.0000 C 0 0 0 0 0 0 -0.8800 -0.1500 0.0000 N 0 0 0 0 0 0 -2.6000 -0.1400 0.0000 C 0 0 0 0 0 0 -3.4600 0.3500 0.0000 C 0 0 0 0 0 0 -3.4600 1.3600 0.0000 C 0 0 0 0 0 0 -2.6000 1.8600 0.0000 C 0 0 0 0 0 0 -0.8600 2.8500 0.0000 O 0 0 0 0 0 0 0.8600 1.8500 0.0000 C 0 0 0 0 0 0 1.7300 1.3400 0.0000 C 0 0 0 0 0 0 1.7200 0.3400 0.0000 C 0 0 0 0 0 0 0.8500 -0.1500 0.0000 N 0 0 0 0 0 0 0.8500 -1.1500 0.0000 C 0 0 0 0 0 0 -0.0200 -1.6500 0.0000 C 0 0 0 0 0 0 -0.1400 -2.6500 0.0000 O 0 0 0 0 0 0 -1.1200 -2.8500 0.0000 C 0 0 0 0 0 0 -1.6100 -1.9800 0.0000 C 0 0 0 0 0 0 -0.9400 -1.2400 0.0000 C 0 0 0 0 0 0 2.5900 -0.1600 0.0000 N 0 0 0 0 0 0 2.6000 1.8400 0.0000 C 0 0 0 0 0 0 2.6000 2.8300 0.0000 O 0 0 0 0 0 0 3.4600 1.3400 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 21 1 0 18 19 1 0 19 20 1 0 20 21 1 0 23 24 2 0 23 25 1 0 M END > (1451) L442038 > (1451) C17H17N5O3 > (1451) 339.353881835938 > (1451) > (1451) 19 > (1451) C > (1451) 3 > (1451) MyriaScreenII > (1451) http://myriascreen.com/ > (1451) c12c(c(=O)n3c(n2)cccc3)cc(c(n1CC1OCCC1)=N)C(=O)N > (1451) 2-imino-5-oxo-1-(oxolan-2-ylmethyl)-1,6-dihydropyridino[1,2-a]pyridino[2,3-d]p yrimidine-3-carboxamide > (1451) 8 > (1451) 4 > (1451) 3 > (1451) -3.33296871185303 > (1451) 7.71431624889374E-02 > (1451) 3 > (1451) 3 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -1.3100 -0.2300 0.0000 C 0 0 0 0 0 0 -1.3100 0.7700 0.0000 C 0 0 0 0 0 0 -2.1800 1.2800 0.0000 C 0 0 0 0 0 0 -3.0500 0.7700 0.0000 N 0 0 0 0 0 0 -3.0500 -0.2300 0.0000 C 0 0 0 0 0 0 -2.1800 -0.7300 0.0000 N 0 0 0 0 0 0 -3.9100 -0.7300 0.0000 C 0 0 0 0 0 0 -4.7700 -0.2300 0.0000 C 0 0 0 0 0 0 -4.7700 0.7700 0.0000 C 0 0 0 0 0 0 -3.9100 1.2900 0.0000 C 0 0 0 0 0 0 -2.1700 2.2900 0.0000 O 0 0 0 0 0 0 -0.4400 1.2700 0.0000 C 0 0 0 0 0 0 0.4200 0.7600 0.0000 C 0 0 0 0 0 0 1.2900 1.2600 0.0000 S 0 0 0 0 0 0 2.1600 1.7400 0.0000 C 0 0 0 0 0 0 3.0200 1.2300 0.0000 C 0 0 0 0 0 0 3.8800 1.7200 0.0000 C 0 0 0 0 0 0 3.9000 2.7100 0.0000 C 0 0 0 0 0 0 3.0400 3.2200 0.0000 C 0 0 0 0 0 0 2.1700 2.7400 0.0000 C 0 0 0 0 0 0 4.7700 3.2100 0.0000 Cl 0 0 0 0 0 0 0.8000 2.1200 0.0000 O 0 0 0 0 0 0 1.8200 0.4100 0.0000 O 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4600 -0.7300 0.0000 N 0 0 0 0 0 0 -0.4600 -1.7400 0.0000 C 0 0 0 0 0 0 -1.3300 -2.2200 0.0000 C 0 0 0 0 0 0 -1.3400 -3.2200 0.0000 C 0 0 0 0 0 0 1.2800 -0.7400 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 24 1 0 14 15 1 0 14 22 2 0 14 23 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 24 25 1 0 24 29 2 0 25 26 1 0 26 27 1 0 27 28 2 0 M END > (1452) L442178 > (1452) C20H15ClN4O3S > (1452) 426.882965087891 > (1452) > (1452) 19 > (1452) D > (1452) 3 > (1452) MyriaScreenII > (1452) http://myriascreen.com/ > (1452) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CC=C)=N)S(c1ccc(cc1)Cl)(=O)=O > (1452) 3-[(4-chlorophenyl)sulfonyl]-2-imino-1-prop-2-enyl-1,6-dihydropyridino[1,2-a]p yridino[2,3-d]pyrimidin-5-one > (1452) 7 > (1452) 4 > (1452) 3 > (1452) -4.48943090438843 > (1452) 2.12147951126099 > (1452) 3 > (1452) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.7600 0.0300 0.0000 N 0 0 0 0 0 0 0.2400 -0.8200 0.0000 C 0 0 0 0 0 0 0.7300 -1.7000 0.0000 C 0 0 0 0 0 0 1.7300 -1.7000 0.0000 S 0 0 0 0 0 0 2.2600 -0.8600 0.0000 C 0 0 0 0 0 0 1.7700 0.0200 0.0000 C 0 0 0 0 0 0 2.2800 0.9000 0.0000 C 0 0 0 0 0 0 3.2700 0.9000 0.0000 C 0 0 0 0 0 0 3.7700 0.0000 0.0000 C 0 0 0 0 0 0 3.2500 -0.8600 0.0000 C 0 0 0 0 0 0 0.2100 -2.5500 0.0000 C 0 0 0 0 0 0 -0.7900 -2.5400 0.0000 C 0 0 0 0 0 0 -1.2800 -1.6500 0.0000 C 0 0 0 0 0 0 -0.7700 -0.8200 0.0000 C 0 0 0 0 0 0 0.2800 0.9000 0.0000 C 0 0 0 0 0 0 -0.7100 0.9000 0.0000 C 0 0 0 0 0 0 -1.2200 1.7500 0.0000 S 0 0 0 0 0 0 -2.2100 1.7500 0.0000 C 0 0 0 0 0 0 -2.8300 2.5500 0.0000 N 0 0 0 0 0 0 -3.7600 2.2000 0.0000 C 0 0 0 0 0 0 -3.7700 1.2000 0.0000 N 0 0 0 0 0 0 -2.7500 0.9500 0.0000 N 0 0 0 0 0 0 0.7700 1.7500 0.0000 O 0 0 0 0 0 0 -2.5600 -0.6000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 1 0 3 11 2 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (1453) L445770 > (1453) C16H13ClN4OS2 > (1453) 376.890289306641 > (1453) > (1453) 19 > (1453) E > (1453) 3 > (1453) MyriaScreenII > (1453) http://myriascreen.com/ > (1453) N1(c2c(cccc2)Sc2c1cccc2)C(CSc1[nH]cnn1)=O.Cl > (1453) 2-(4H-1,2,4-triazol-3-ylthio)-1-phenothiazin-10-ylethan-1-one, chloride > (1453) 5 > (1453) 4 > (1453) 3 > (1453) -4.93098783493042 > (1453) 4.54398488998413 > (1453) 1 > (1453) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.7300 0.0000 N 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 1.7000 0.0000 C 0 0 0 0 0 0 1.6700 0.7300 0.0000 C 0 0 0 0 0 0 2.5200 2.1800 0.0000 C 0 0 0 0 0 0 3.3600 1.7000 0.0000 O 0 0 0 0 0 0 -0.8400 2.1800 0.0000 C 0 0 0 0 0 0 -1.6800 1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 2.1800 0.0000 C 0 0 0 0 0 0 -2.5200 3.1500 0.0000 C 0 0 0 0 0 0 -1.6800 3.6300 0.0000 C 0 0 0 0 0 0 -0.8400 3.1500 0.0000 C 0 0 0 0 0 0 -3.3600 3.6400 0.0000 Cl 0 0 0 0 0 0 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -2.1800 0.0000 C 0 0 0 0 0 0 0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 1.6800 -2.1800 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -3.6400 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (1454) L446149 > (1454) C16H12ClFN2O > (1454) 302.735260009766 > (1454) > (1454) 19 > (1454) F > (1454) 3 > (1454) MyriaScreenII > (1454) http://myriascreen.com/ > (1454) n1(nc(c(c1)CO)c1ccc(cc1)Cl)c1ccc(cc1)F > (1454) [3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methan-1-ol > (1454) 3 > (1454) 4 > (1454) 2 > (1454) -4.59670829772949 > (1454) 4.51501703262329 > (1454) 1 > (1454) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 1.6700 0.2400 0.0000 C 0 0 0 0 0 0 2.5200 1.7000 0.0000 C 0 0 0 0 0 0 3.3600 1.2100 0.0000 O 0 0 0 0 0 0 -0.8400 1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 2.6700 0.0000 C 0 0 0 0 0 0 -1.6800 3.1500 0.0000 C 0 0 0 0 0 0 -0.8400 2.6700 0.0000 C 0 0 0 0 0 0 -3.3600 3.1500 0.0000 Cl 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -2.6700 0.0000 C 0 0 0 0 0 0 0.8400 -3.1500 0.0000 C 0 0 0 0 0 0 1.6800 -2.6700 0.0000 C 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 -3.1500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 M END > (1455) L446181 > (1455) C16H12Cl2N2O > (1455) 319.189575195313 > (1455) > (1455) 19 > (1455) G > (1455) 3 > (1455) MyriaScreenII > (1455) http://myriascreen.com/ > (1455) n1(nc(c(c1)CO)c1ccc(cc1)Cl)c1cc(ccc1)Cl > (1455) [1-(3-chlorophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]methan-1-ol > (1455) 3 > (1455) 4 > (1455) 2 > (1455) -4.81870269775391 > (1455) 5.0256085395813 > (1455) 1 > (1455) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 1.2500 0.2400 0.0000 C 0 0 0 0 0 0 2.1000 1.6900 0.0000 C 0 0 0 0 0 0 2.9300 1.2100 0.0000 O 0 0 0 0 0 0 -1.2600 1.6900 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.9300 1.6900 0.0000 C 0 0 0 0 0 0 -2.9300 2.6600 0.0000 C 0 0 0 0 0 0 -2.1000 3.1500 0.0000 C 0 0 0 0 0 0 -1.2600 2.6600 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -1.6900 0.0000 C 0 0 0 0 0 0 -0.4200 -2.6600 0.0000 C 0 0 0 0 0 0 0.4200 -3.1500 0.0000 C 0 0 0 0 0 0 1.2600 -2.6600 0.0000 C 0 0 0 0 0 0 1.2600 -1.6900 0.0000 C 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 14 19 1 0 15 16 1 0 15 20 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (1456) L446238 > (1456) C16H13FN2O > (1456) 268.290496826172 > (1456) > (1456) 19 > (1456) H > (1456) 3 > (1456) MyriaScreenII > (1456) http://myriascreen.com/ > (1456) n1(nc(c(c1)CO)c1ccccc1)c1c(cccc1)F > (1456) [1-(2-fluorophenyl)-3-phenylpyrazol-4-yl]methan-1-ol > (1456) 3 > (1456) 4 > (1456) 2 > (1456) -4.40929555892944 > (1456) 4.17322778701782 > (1456) 1 > (1456) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.7300 0.0000 N 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 0.7300 0.0000 C 0 0 0 0 0 0 2.5300 2.1900 0.0000 C 0 0 0 0 0 0 3.3700 1.7000 0.0000 O 0 0 0 0 0 0 -0.8400 2.1900 0.0000 C 0 0 0 0 0 0 -1.6800 1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 2.1900 0.0000 C 0 0 0 0 0 0 -2.5300 3.1600 0.0000 C 0 0 0 0 0 0 -1.6800 3.6500 0.0000 C 0 0 0 0 0 0 -0.8400 3.1600 0.0000 C 0 0 0 0 0 0 0.0000 3.6500 0.0000 Cl 0 0 0 0 0 0 -3.3700 3.6500 0.0000 Cl 0 0 0 0 0 0 -3.3700 1.7000 0.0000 F 0 0 0 0 0 0 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.0000 -2.1900 0.0000 C 0 0 0 0 0 0 0.8400 -2.6800 0.0000 C 0 0 0 0 0 0 1.6900 -2.1900 0.0000 C 0 0 0 0 0 0 1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 -3.6500 0.0000 F 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 24 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (1457) L446319 > (1457) C16H9Cl2F3N2O > (1457) 373.160949707031 > (1457) > (1457) 19 > (1457) A > (1457) 4 > (1457) MyriaScreenII > (1457) http://myriascreen.com/ > (1457) n1(nc(c(c1)CO)c1cc(c(cc1Cl)Cl)F)c1c(cc(cc1)F)F > (1457) [3-(2,4-dichloro-5-fluorophenyl)-1-(2,4-difluorophenyl)pyrazol-4-yl]methan-1-o l > (1457) 3 > (1457) 4 > (1457) 3 > (1457) -4.80682754516602 > (1457) 4.86607265472412 > (1457) 1 > (1457) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.7300 0.0000 N 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 0.7300 0.0000 C 0 0 0 0 0 0 2.5200 2.1900 0.0000 C 0 0 0 0 0 0 3.3700 1.7000 0.0000 O 0 0 0 0 0 0 -0.8400 2.1900 0.0000 C 0 0 0 0 0 0 -1.6800 1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 2.1900 0.0000 C 0 0 0 0 0 0 -2.5200 3.1600 0.0000 C 0 0 0 0 0 0 -1.6800 3.6400 0.0000 C 0 0 0 0 0 0 -0.8400 3.1600 0.0000 C 0 0 0 0 0 0 0.0000 3.6400 0.0000 Cl 0 0 0 0 0 0 -3.3700 3.6400 0.0000 Cl 0 0 0 0 0 0 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -2.1900 0.0000 C 0 0 0 0 0 0 0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 1.6800 -2.1900 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -3.6400 0.0000 F 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 23 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (1458) L446327 > (1458) C16H10Cl2F2N2O > (1458) 355.170471191406 > (1458) > (1458) 19 > (1458) B > (1458) 4 > (1458) MyriaScreenII > (1458) http://myriascreen.com/ > (1458) n1(nc(c(c1)CO)c1ccc(cc1Cl)Cl)c1c(cc(cc1)F)F > (1458) [3-(2,4-dichlorophenyl)-1-(2,4-difluorophenyl)pyrazol-4-yl]methan-1-ol > (1458) 3 > (1458) 4 > (1458) 3 > (1458) -4.80340433120728 > (1458) 4.89563035964966 > (1458) 1 > (1458) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 2.5200 1.7000 0.0000 C 0 0 0 0 0 0 3.3700 1.2100 0.0000 O 0 0 0 0 0 0 -0.8400 1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 2.6700 0.0000 C 0 0 0 0 0 0 -1.6800 3.1600 0.0000 C 0 0 0 0 0 0 -0.8400 2.6700 0.0000 C 0 0 0 0 0 0 0.0000 3.1600 0.0000 Cl 0 0 0 0 0 0 -3.3700 3.1600 0.0000 Cl 0 0 0 0 0 0 -3.3700 1.2100 0.0000 F 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -2.6700 0.0000 C 0 0 0 0 0 0 0.8400 -3.1600 0.0000 C 0 0 0 0 0 0 1.6800 -2.6700 0.0000 C 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 2.5300 -1.2100 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (1459) L446505 > (1459) C16H10Cl3FN2O > (1459) 371.624786376953 > (1459) > (1459) 19 > (1459) C > (1459) 4 > (1459) MyriaScreenII > (1459) http://myriascreen.com/ > (1459) n1(nc(c(c1)CO)c1cc(c(cc1Cl)Cl)F)c1ccccc1Cl > (1459) [3-(2,4-dichloro-5-fluorophenyl)-1-(2-chlorophenyl)pyrazol-4-yl]methan-1-ol > (1459) 3 > (1459) 4 > (1459) 3 > (1459) -5.04570722579956 > (1459) 5.47167301177979 > (1459) 1 > (1459) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 2.1100 1.2100 0.0000 C 0 0 0 0 0 0 0.4300 1.2200 0.0000 C 0 0 0 0 0 0 0.4300 0.2400 0.0000 C 0 0 0 0 0 0 1.2700 -0.2500 0.0000 N 0 0 0 0 0 0 2.1100 0.2400 0.0000 C 0 0 0 0 0 0 2.9600 -0.2400 0.0000 C 0 0 0 0 0 0 2.9600 -1.2100 0.0000 C 0 0 0 0 0 0 2.1200 -1.7100 0.0000 C 0 0 0 0 0 0 1.2800 -1.2300 0.0000 C 0 0 0 0 0 0 3.8000 -1.7000 0.0000 C 0 0 0 0 0 0 4.6500 -1.2100 0.0000 C 0 0 0 0 0 0 4.6400 -0.2300 0.0000 C 0 0 0 0 0 0 3.8000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2100 0.0000 O 0 0 0 0 0 0 -1.2600 0.2600 0.0000 N 0 0 0 0 0 0 -2.1100 -0.2200 0.0000 C 0 0 0 0 0 0 -2.9500 0.2700 0.0000 C 0 0 0 0 0 0 -3.7900 -0.2100 0.0000 C 0 0 0 0 0 0 -3.8000 -1.1900 0.0000 C 0 0 0 0 0 0 -2.9600 -1.6800 0.0000 C 0 0 0 0 0 0 -2.1100 -1.2000 0.0000 C 0 0 0 0 0 0 -4.6500 -1.6700 0.0000 F 0 0 0 0 0 0 2.9500 1.7100 0.0000 C 0 0 0 0 0 0 3.8000 1.2300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 24 1 0 2 3 2 0 3 4 1 0 3 14 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 13 1 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 24 25 3 0 M END > (1460) L449423 > (1460) C20H12FN3O > (1460) 329.333312988281 > (1460) > (1460) 19 > (1460) D > (1460) 4 > (1460) MyriaScreenII > (1460) http://myriascreen.com/ > (1460) c1(c2n(c(C(=O)Nc3ccc(cc3)F)c1)ccc1c2cccc1)C#N > (1460) (10-cyano(7-hydropyrrolo[2,1-a]isoquinolin-8-yl))-N-(4-fluorophenyl)carboxamid e > (1460) 4 > (1460) 4 > (1460) 1 > (1460) -4.95260429382324 > (1460) 4.92041492462158 > (1460) 1 > (1460) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.9700 0.0000 C 0 0 0 0 0 0 -3.0300 -0.0300 0.0000 C 0 0 0 0 0 0 -2.1600 -0.5300 0.0000 C 0 0 0 0 0 0 -1.2900 -0.0300 0.0000 C 0 0 0 0 0 0 -1.3000 0.9800 0.0000 C 0 0 0 0 0 0 -2.1600 1.4700 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5300 0.0000 N 0 0 0 0 0 0 0.4300 -0.0200 0.0000 C 0 0 0 0 0 0 1.3000 -0.5100 0.0000 N 0 0 0 0 0 0 2.1600 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 3.8900 0.0100 0.0000 C 0 0 0 0 0 0 3.8900 1.0100 0.0000 C 0 0 0 0 0 0 3.0100 1.5000 0.0000 C 0 0 0 0 0 0 2.1500 0.9900 0.0000 C 0 0 0 0 0 0 1.2800 1.4800 0.0000 Cl 0 0 0 0 0 0 3.0400 -1.5000 0.0000 Cl 0 0 0 0 0 0 0.4200 0.9800 0.0000 O 0 0 0 0 0 0 -3.8900 -0.5300 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (1461) L449881 > (1461) C13H9Cl3N2O > (1461) 315.58544921875 > (1461) > (1461) 19 > (1461) E > (1461) 4 > (1461) MyriaScreenII > (1461) http://myriascreen.com/ > (1461) c1ccc(cc1Cl)NC(Nc1c(cccc1Cl)Cl)=O > (1461) [(2,6-dichlorophenyl)amino]-N-(3-chlorophenyl)carboxamide > (1461) 3 > (1461) 4 > (1461) 0 > (1461) -4.6615571975708 > (1461) 5.25278759002686 > (1461) 1 > (1461) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.0100 0.0100 0.0000 C 0 0 0 0 0 0 0.8400 0.5000 0.0000 N 0 0 0 0 0 0 1.6700 0.0100 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 3.3300 -0.0100 0.0000 C 0 0 0 0 0 0 3.3200 -0.9700 0.0000 C 0 0 0 0 0 0 2.4700 -1.4400 0.0000 C 0 0 0 0 0 0 1.6500 -0.9500 0.0000 C 0 0 0 0 0 0 4.1700 0.4600 0.0000 Cl 0 0 0 0 0 0 0.0200 -0.9500 0.0000 O 0 0 0 0 0 0 -0.8200 0.4900 0.0000 N 0 0 0 0 0 0 -1.6500 0.0000 0.0000 C 0 0 0 0 0 0 -2.4900 0.4800 0.0000 C 0 0 0 0 0 0 -3.3200 -0.0100 0.0000 O 0 0 0 0 0 0 -4.1600 0.4700 0.0000 C 0 0 0 0 0 0 -4.1700 1.4300 0.0000 C 0 0 0 0 0 0 -2.5000 1.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (1462) L450200 > (1462) C12H11ClN2O2 > (1462) 250.684326171875 > (1462) > (1462) 19 > (1462) F > (1462) 4 > (1462) MyriaScreenII > (1462) http://myriascreen.com/ > (1462) C(=O)(NCc1occc1)Nc1cc(Cl)ccc1 > (1462) N-(3-chlorophenyl)[(2-furylmethyl)amino]carboxamide > (1462) 4 > (1462) 4 > (1462) 2 > (1462) -4.04104375839233 > (1462) 3.83678221702576 > (1462) 2 > (1462) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.8400 1.4000 0.0000 C 0 0 0 0 0 0 -1.6900 1.8800 0.0000 C 0 0 0 0 0 0 -2.5300 1.4000 0.0000 C 0 0 0 0 0 0 -2.5300 0.4200 0.0000 C 0 0 0 0 0 0 -3.3700 -0.0700 0.0000 C 0 0 0 0 0 0 -4.2200 0.4200 0.0000 C 0 0 0 0 0 0 -4.2200 1.4000 0.0000 C 0 0 0 0 0 0 -3.3700 1.8900 0.0000 C 0 0 0 0 0 0 -1.6900 -0.0700 0.0000 C 0 0 0 0 0 0 -0.8400 0.4200 0.0000 N 0 0 0 0 0 0 0.0100 -0.0700 0.0000 C 0 0 0 0 0 0 0.0000 -1.0500 0.0000 C 0 0 0 0 0 0 -1.6900 -1.0400 0.0000 C 0 0 0 0 0 0 -2.1800 -1.8800 0.0000 C 0 0 0 0 0 0 -3.1600 -1.8800 0.0000 N 0 0 0 0 0 0 0.4800 -1.8900 0.0000 C 0 0 0 0 0 0 0.8500 0.4200 0.0000 C 0 0 0 0 0 0 1.6900 -0.0600 0.0000 C 0 0 0 0 0 0 1.6900 -1.0400 0.0000 C 0 0 0 0 0 0 2.5300 -1.5200 0.0000 C 0 0 0 0 0 0 3.3800 -1.0300 0.0000 C 0 0 0 0 0 0 3.3700 -0.0600 0.0000 C 0 0 0 0 0 0 2.5300 0.4300 0.0000 C 0 0 0 0 0 0 4.2200 -1.5200 0.0000 F 0 0 0 0 0 0 0.8500 1.4000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 10 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 11 17 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 3 0 17 18 1 0 17 25 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (1463) L450227 > (1463) C21H13FN2O > (1463) 328.345489501953 > (1463) > (1463) 19 > (1463) G > (1463) 4 > (1463) MyriaScreenII > (1463) http://myriascreen.com/ > (1463) c1n2c(c(c(c2c2ccccc2c1)C#N)C)C(c1ccc(cc1)F)=O > (1463) 8-[(4-fluorophenyl)carbonyl]-9-methyl-7-hydropyrrolo[2,1-a]isoquinoline-10-car bonitrile > (1463) 3 > (1463) 4 > (1463) 1 > (1463) -5.15878105163574 > (1463) 5.18109321594238 > (1463) 1 > (1463) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.8400 1.4000 0.0000 C 0 0 0 0 0 0 -1.6900 1.8800 0.0000 C 0 0 0 0 0 0 -2.5300 1.4000 0.0000 C 0 0 0 0 0 0 -2.5300 0.4200 0.0000 C 0 0 0 0 0 0 -3.3700 -0.0700 0.0000 C 0 0 0 0 0 0 -4.2200 0.4200 0.0000 C 0 0 0 0 0 0 -4.2200 1.4000 0.0000 C 0 0 0 0 0 0 -3.3700 1.8900 0.0000 C 0 0 0 0 0 0 -1.6900 -0.0700 0.0000 C 0 0 0 0 0 0 -0.8400 0.4200 0.0000 N 0 0 0 0 0 0 0.0100 -0.0700 0.0000 C 0 0 0 0 0 0 0.0000 -1.0500 0.0000 C 0 0 0 0 0 0 -1.6900 -1.0400 0.0000 C 0 0 0 0 0 0 -2.1800 -1.8800 0.0000 C 0 0 0 0 0 0 -3.1600 -1.8800 0.0000 N 0 0 0 0 0 0 0.4800 -1.8900 0.0000 C 0 0 0 0 0 0 0.8500 0.4200 0.0000 C 0 0 0 0 0 0 1.6900 -0.0600 0.0000 C 0 0 0 0 0 0 1.6900 -1.0400 0.0000 C 0 0 0 0 0 0 2.5300 -1.5200 0.0000 C 0 0 0 0 0 0 3.3800 -1.0300 0.0000 C 0 0 0 0 0 0 3.3700 -0.0600 0.0000 C 0 0 0 0 0 0 2.5300 0.4300 0.0000 C 0 0 0 0 0 0 4.2200 -1.5200 0.0000 C 0 0 0 0 0 0 0.8500 1.4000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 10 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 11 17 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 3 0 17 18 1 0 17 25 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (1464) L450243 > (1464) C22H16N2O > (1464) 324.381927490234 > (1464) > (1464) 19 > (1464) H > (1464) 4 > (1464) MyriaScreenII > (1464) http://myriascreen.com/ > (1464) c1n2c(c(c(c2c2ccccc2c1)C#N)C)C(c1ccc(cc1)C)=O > (1464) 9-methyl-8-[(4-methylphenyl)carbonyl]-7-hydropyrrolo[2,1-a]isoquinoline-10-car bonitrile > (1464) 3 > (1464) 4 > (1464) 1 > (1464) -5.39639329910278 > (1464) 5.7512264251709 > (1464) 1 > (1464) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -3.4500 0.2200 0.0000 C 0 0 0 0 0 0 -3.4500 -0.7800 0.0000 C 0 0 0 0 0 0 -2.5800 -1.2800 0.0000 C 0 0 0 0 0 0 -1.7200 -0.7800 0.0000 C 0 0 0 0 0 0 -1.7200 0.2200 0.0000 C 0 0 0 0 0 0 -2.5900 0.7200 0.0000 C 0 0 0 0 0 0 -0.8600 0.7300 0.0000 C 0 0 0 0 0 0 0.0100 0.2300 0.0000 C 0 0 0 0 0 0 0.8700 0.7400 0.0000 C 0 0 0 0 0 0 1.7500 0.2500 0.0000 N 0 0 0 0 0 0 2.6100 0.7600 0.0000 C 0 0 0 0 0 0 3.4700 0.2600 0.0000 C 0 0 0 0 0 0 4.3300 0.7700 0.0000 C 0 0 0 0 0 0 4.3200 1.7700 0.0000 C 0 0 0 0 0 0 3.4500 2.2600 0.0000 C 0 0 0 0 0 0 2.5900 1.7500 0.0000 C 0 0 0 0 0 0 1.7200 2.2400 0.0000 F 0 0 0 0 0 0 5.1800 2.2800 0.0000 F 0 0 0 0 0 0 -0.8600 1.7300 0.0000 O 0 0 0 0 0 0 -4.3200 -1.2800 0.0000 O 0 0 0 0 0 0 -4.3300 -2.2800 0.0000 C 0 0 0 0 0 0 -4.3200 0.7200 0.0000 O 0 0 0 0 0 0 -5.1800 0.2200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 19 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 18 1 0 15 16 2 0 16 17 1 0 20 21 1 0 22 23 1 0 M END > (1465) L450448 > (1465) C17H17F2NO3 > (1465) 321.32373046875 > (1465) > (1465) 19 > (1465) A > (1465) 5 > (1465) MyriaScreenII > (1465) http://myriascreen.com/ > (1465) c1(cc(C(CCNc2ccc(cc2F)F)=O)ccc1OC)OC > (1465) 3-[(2,4-difluorophenyl)amino]-1-(3,4-dimethoxyphenyl)propan-1-one > (1465) 4 > (1465) 4 > (1465) 6 > (1465) -4.26154661178589 > (1465) 3.20635271072388 > (1465) 3 > (1465) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.0100 1.2000 0.0000 C 0 0 0 0 0 0 0.0100 0.2400 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 1.2000 0.0000 C 0 0 0 0 0 0 2.5100 1.6900 0.0000 C 0 0 0 0 0 0 3.3500 1.2200 0.0000 O 0 0 0 0 0 0 0.8300 -1.2100 0.0000 C 0 0 0 0 0 0 -0.0100 -1.6800 0.0000 C 0 0 0 0 0 0 -0.0200 -2.6500 0.0000 C 0 0 0 0 0 0 0.8100 -3.1400 0.0000 C 0 0 0 0 0 0 1.6600 -2.6600 0.0000 C 0 0 0 0 0 0 1.6600 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8300 1.6900 0.0000 C 0 0 0 0 0 0 -0.8300 2.6600 0.0000 C 0 0 0 0 0 0 -1.6700 3.1400 0.0000 C 0 0 0 0 0 0 -2.5100 2.6600 0.0000 C 0 0 0 0 0 0 -2.5100 1.6800 0.0000 C 0 0 0 0 0 0 -1.6700 1.2000 0.0000 C 0 0 0 0 0 0 -3.3500 3.1400 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (1466) L450464 > (1466) C16H13FN2O > (1466) 268.290496826172 > (1466) > (1466) 19 > (1466) B > (1466) 5 > (1466) MyriaScreenII > (1466) http://myriascreen.com/ > (1466) c1(c(CO)cn(n1)c1ccccc1)c1ccc(cc1)F > (1466) [3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methan-1-ol > (1466) 3 > (1466) 4 > (1466) 2 > (1466) -4.31363248825073 > (1466) 3.83583474159241 > (1466) 1 > (1466) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.0100 1.6900 0.0000 C 0 0 0 0 0 0 0.0100 0.7200 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 1.6800 0.7200 0.0000 C 0 0 0 0 0 0 1.6800 1.6900 0.0000 C 0 0 0 0 0 0 2.5100 2.1800 0.0000 C 0 0 0 0 0 0 3.3600 1.7000 0.0000 O 0 0 0 0 0 0 0.8300 -0.7300 0.0000 C 0 0 0 0 0 0 -0.0100 -1.2000 0.0000 C 0 0 0 0 0 0 -0.0200 -2.1700 0.0000 C 0 0 0 0 0 0 0.8100 -2.6700 0.0000 C 0 0 0 0 0 0 1.6600 -2.1800 0.0000 C 0 0 0 0 0 0 1.6700 -1.2200 0.0000 C 0 0 0 0 0 0 0.8100 -3.6300 0.0000 Cl 0 0 0 0 0 0 -0.8400 2.1700 0.0000 C 0 0 0 0 0 0 -0.8300 3.1500 0.0000 C 0 0 0 0 0 0 -1.6700 3.6300 0.0000 C 0 0 0 0 0 0 -2.5200 3.1500 0.0000 C 0 0 0 0 0 0 -2.5100 2.1700 0.0000 C 0 0 0 0 0 0 -1.6700 1.6900 0.0000 C 0 0 0 0 0 0 -3.3600 3.6300 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (1467) L450480 > (1467) C16H12ClFN2O > (1467) 302.735260009766 > (1467) > (1467) 19 > (1467) C > (1467) 5 > (1467) MyriaScreenII > (1467) http://myriascreen.com/ > (1467) c1(c(CO)cn(n1)c1ccc(cc1)Cl)c1ccc(cc1)F > (1467) [1-(4-chlorophenyl)-3-(4-fluorophenyl)pyrazol-4-yl]methan-1-ol > (1467) 3 > (1467) 4 > (1467) 2 > (1467) -4.59655952453613 > (1467) 4.51165866851807 > (1467) 1 > (1467) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.0100 1.2100 0.0000 C 0 0 0 0 0 0 0.0100 0.2400 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 2.5100 1.7000 0.0000 C 0 0 0 0 0 0 3.3600 1.2200 0.0000 O 0 0 0 0 0 0 0.8300 -1.2100 0.0000 C 0 0 0 0 0 0 -0.0100 -1.6900 0.0000 C 0 0 0 0 0 0 -0.0200 -2.6500 0.0000 C 0 0 0 0 0 0 0.8100 -3.1500 0.0000 C 0 0 0 0 0 0 1.6600 -2.6700 0.0000 C 0 0 0 0 0 0 1.6700 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8500 -1.1900 0.0000 F 0 0 0 0 0 0 -0.8400 1.6900 0.0000 C 0 0 0 0 0 0 -0.8300 2.6600 0.0000 C 0 0 0 0 0 0 -1.6700 3.1500 0.0000 C 0 0 0 0 0 0 -2.5200 2.6600 0.0000 C 0 0 0 0 0 0 -2.5100 1.6800 0.0000 C 0 0 0 0 0 0 -1.6700 1.2000 0.0000 C 0 0 0 0 0 0 -3.3600 3.1400 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (1468) L450529 > (1468) C16H12F2N2O > (1468) 286.280975341797 > (1468) > (1468) 19 > (1468) D > (1468) 5 > (1468) MyriaScreenII > (1468) http://myriascreen.com/ > (1468) c1(c(CO)cn(n1)c1ccccc1F)c1ccc(cc1)F > (1468) [1-(2-fluorophenyl)-3-(4-fluorophenyl)pyrazol-4-yl]methan-1-ol > (1468) 3 > (1468) 4 > (1468) 2 > (1468) -4.37319087982178 > (1468) 4.00602579116821 > (1468) 1 > (1468) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.0100 1.6900 0.0000 C 0 0 0 0 0 0 0.0100 0.7200 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 1.6800 0.7200 0.0000 C 0 0 0 0 0 0 1.6800 1.6900 0.0000 C 0 0 0 0 0 0 2.5200 2.1800 0.0000 C 0 0 0 0 0 0 3.3600 1.7000 0.0000 O 0 0 0 0 0 0 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 -0.0100 -1.2000 0.0000 C 0 0 0 0 0 0 -0.0200 -2.1700 0.0000 C 0 0 0 0 0 0 0.8100 -2.6700 0.0000 C 0 0 0 0 0 0 1.6600 -2.1900 0.0000 C 0 0 0 0 0 0 1.6700 -1.2200 0.0000 C 0 0 0 0 0 0 0.8100 -3.6400 0.0000 F 0 0 0 0 0 0 -0.8500 -0.7100 0.0000 F 0 0 0 0 0 0 -0.8400 2.1800 0.0000 C 0 0 0 0 0 0 -0.8300 3.1500 0.0000 C 0 0 0 0 0 0 -1.6800 3.6400 0.0000 C 0 0 0 0 0 0 -2.5200 3.1500 0.0000 C 0 0 0 0 0 0 -2.5100 2.1700 0.0000 C 0 0 0 0 0 0 -1.6700 1.6900 0.0000 C 0 0 0 0 0 0 -3.3600 3.6300 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 15 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (1469) L450537 > (1469) C16H11F3N2O > (1469) 304.271423339844 > (1469) > (1469) 19 > (1469) E > (1469) 5 > (1469) MyriaScreenII > (1469) http://myriascreen.com/ > (1469) c1(nn(c2ccc(cc2F)F)cc1CO)c1ccc(cc1)F > (1469) [1-(2,4-difluorophenyl)-3-(4-fluorophenyl)pyrazol-4-yl]methan-1-ol > (1469) 3 > (1469) 4 > (1469) 2 > (1469) -4.36458921432495 > (1469) 3.93885517120361 > (1469) 1 > (1469) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.4100 1.6900 0.0000 C 0 0 0 0 0 0 -0.4100 0.7200 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 N 0 0 0 0 0 0 1.2600 0.7200 0.0000 C 0 0 0 0 0 0 1.2600 1.6900 0.0000 C 0 0 0 0 0 0 2.0900 2.1800 0.0000 C 0 0 0 0 0 0 2.9300 1.7000 0.0000 O 0 0 0 0 0 0 0.4100 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2000 0.0000 C 0 0 0 0 0 0 -0.4400 -2.1700 0.0000 C 0 0 0 0 0 0 0.3900 -2.6600 0.0000 C 0 0 0 0 0 0 1.2400 -2.1800 0.0000 C 0 0 0 0 0 0 1.2400 -1.2100 0.0000 C 0 0 0 0 0 0 0.3800 -3.6300 0.0000 F 0 0 0 0 0 0 -1.2500 2.1700 0.0000 C 0 0 0 0 0 0 -1.2500 3.1400 0.0000 C 0 0 0 0 0 0 -2.0900 3.6300 0.0000 N 0 0 0 0 0 0 -2.9300 3.1400 0.0000 C 0 0 0 0 0 0 -2.9300 2.1700 0.0000 C 0 0 0 0 0 0 -2.0900 1.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (1470) L450596 > (1470) C15H12FN3O > (1470) 269.278289794922 > (1470) > (1470) 19 > (1470) F > (1470) 5 > (1470) MyriaScreenII > (1470) http://myriascreen.com/ > (1470) c1(c(CO)cn(n1)c1ccc(cc1)F)c1cnccc1 > (1470) [1-(4-fluorophenyl)-3-(3-pyridyl)pyrazol-4-yl]methan-1-ol > (1470) 4 > (1470) 4 > (1470) 3 > (1470) -3.81986284255981 > (1470) 2.21254563331604 > (1470) 1 > (1470) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 0.4400 1.6900 0.0000 C 0 0 0 0 0 0 0.4400 0.7200 0.0000 N 0 0 0 0 0 0 1.2700 0.2400 0.0000 N 0 0 0 0 0 0 2.1100 0.7200 0.0000 C 0 0 0 0 0 0 2.1100 1.6900 0.0000 C 0 0 0 0 0 0 2.9500 2.1800 0.0000 C 0 0 0 0 0 0 3.7900 1.7000 0.0000 O 0 0 0 0 0 0 1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 0.4100 -2.1800 0.0000 C 0 0 0 0 0 0 1.2400 -2.6700 0.0000 C 0 0 0 0 0 0 2.0900 -2.1900 0.0000 C 0 0 0 0 0 0 2.1000 -1.2200 0.0000 C 0 0 0 0 0 0 1.2400 -3.6500 0.0000 F 0 0 0 0 0 0 -0.4100 2.1800 0.0000 C 0 0 0 0 0 0 -0.4100 3.1600 0.0000 C 0 0 0 0 0 0 -1.2500 3.6400 0.0000 C 0 0 0 0 0 0 -2.0900 3.1600 0.0000 C 0 0 0 0 0 0 -2.0900 2.1800 0.0000 C 0 0 0 0 0 0 -1.2500 1.6900 0.0000 C 0 0 0 0 0 0 -2.9300 1.6700 0.0000 O 0 0 0 0 0 0 -3.7800 2.1600 0.0000 C 0 0 0 0 0 0 -3.7900 3.1500 0.0000 C 0 0 0 0 0 0 -2.9400 3.6500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 24 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (1471) L450618 > (1471) C18H15FN2O3 > (1471) 326.327178955078 > (1471) > (1471) 19 > (1471) G > (1471) 5 > (1471) MyriaScreenII > (1471) http://myriascreen.com/ > (1471) c1(c2ccc3c(c2)OCCO3)c(CO)cn(n1)c1ccc(F)cc1 > (1471) [3-(2H,3H-benzo[e]1,4-dioxan-6-yl)-1-(4-fluorophenyl)pyrazol-4-yl]methan-1-ol > (1471) 5 > (1471) 4 > (1471) 3 > (1471) -4.48057174682617 > (1471) 3.77977895736694 > (1471) 3 > (1471) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.4100 1.6900 0.0000 C 0 0 0 0 0 0 -0.4100 0.7200 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 N 0 0 0 0 0 0 1.2600 0.7200 0.0000 C 0 0 0 0 0 0 1.2600 1.6900 0.0000 C 0 0 0 0 0 0 2.0900 2.1800 0.0000 C 0 0 0 0 0 0 2.9400 1.7000 0.0000 O 0 0 0 0 0 0 0.4100 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2000 0.0000 C 0 0 0 0 0 0 -0.4400 -2.1700 0.0000 C 0 0 0 0 0 0 0.3900 -2.6700 0.0000 C 0 0 0 0 0 0 1.2400 -2.1800 0.0000 C 0 0 0 0 0 0 1.2400 -1.2200 0.0000 C 0 0 0 0 0 0 0.3800 -3.6400 0.0000 F 0 0 0 0 0 0 -1.2700 -0.7100 0.0000 F 0 0 0 0 0 0 -1.2600 2.1700 0.0000 C 0 0 0 0 0 0 -1.2500 3.1500 0.0000 C 0 0 0 0 0 0 -2.1000 3.6400 0.0000 N 0 0 0 0 0 0 -2.9400 3.1500 0.0000 C 0 0 0 0 0 0 -2.9300 2.1700 0.0000 C 0 0 0 0 0 0 -2.0900 1.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 15 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (1472) L450626 > (1472) C15H11F2N3O > (1472) 287.268768310547 > (1472) > (1472) 19 > (1472) H > (1472) 5 > (1472) MyriaScreenII > (1472) http://myriascreen.com/ > (1472) c1(c(CO)cn(n1)c1ccc(cc1F)F)c1cnccc1 > (1472) [1-(2,4-difluorophenyl)-3-(3-pyridyl)pyrazol-4-yl]methan-1-ol > (1472) 4 > (1472) 4 > (1472) 3 > (1472) -3.81205797195435 > (1472) 2.15587425231934 > (1472) 1 > (1472) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.4300 1.7000 0.0000 C 0 0 0 0 0 0 0.4300 0.7200 0.0000 N 0 0 0 0 0 0 1.2700 0.2400 0.0000 N 0 0 0 0 0 0 2.1000 0.7200 0.0000 C 0 0 0 0 0 0 2.1000 1.7000 0.0000 C 0 0 0 0 0 0 2.9400 2.1900 0.0000 C 0 0 0 0 0 0 3.7900 1.7100 0.0000 O 0 0 0 0 0 0 1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 0.4100 -1.2000 0.0000 C 0 0 0 0 0 0 0.4000 -2.1800 0.0000 C 0 0 0 0 0 0 1.2400 -2.6700 0.0000 C 0 0 0 0 0 0 2.0800 -2.1900 0.0000 C 0 0 0 0 0 0 2.0900 -1.2200 0.0000 C 0 0 0 0 0 0 2.9300 -0.7400 0.0000 F 0 0 0 0 0 0 1.2300 -3.6400 0.0000 F 0 0 0 0 0 0 -0.4200 2.1800 0.0000 C 0 0 0 0 0 0 -0.4100 3.1600 0.0000 C 0 0 0 0 0 0 -1.2600 3.6400 0.0000 C 0 0 0 0 0 0 -2.1000 3.1500 0.0000 C 0 0 0 0 0 0 -2.1000 2.1800 0.0000 C 0 0 0 0 0 0 -1.2500 1.6900 0.0000 C 0 0 0 0 0 0 -2.9400 3.6400 0.0000 S 0 0 0 0 0 0 -3.7900 3.1500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 M END > (1473) L450650 > (1473) C17H14F2N2OS > (1473) 332.373840332031 > (1473) > (1473) 19 > (1473) A > (1473) 6 > (1473) MyriaScreenII > (1473) http://myriascreen.com/ > (1473) c1(c2ccc(cc2)SC)c(CO)cn(n1)c1c(cc(F)cc1)F > (1473) [1-(2,4-difluorophenyl)-3-(4-methylthiophenyl)pyrazol-4-yl]methan-1-ol > (1473) 3 > (1473) 4 > (1473) 2 > (1473) -4.80889368057251 > (1473) 4.80424833297729 > (1473) 1 > (1473) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.5200 1.4600 0.0000 N 0 0 0 0 0 0 -2.5200 0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 0.0100 0.0000 N 0 0 0 0 0 0 -0.8500 0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 1.4600 0.0000 N 0 0 0 0 0 0 -0.0100 0.0000 0.0000 S 0 0 0 0 0 0 0.8300 0.4900 0.0000 C 0 0 0 0 0 0 1.6800 0.0100 0.0000 C 0 0 0 0 0 0 2.5100 0.5100 0.0000 C 0 0 0 0 0 0 3.3600 0.0300 0.0000 C 0 0 0 0 0 0 3.3600 -0.9400 0.0000 C 0 0 0 0 0 0 4.2100 -1.4200 0.0000 C 0 0 0 0 0 0 5.0400 -0.9300 0.0000 C 0 0 0 0 0 0 5.0300 0.0500 0.0000 C 0 0 0 0 0 0 4.1900 0.5200 0.0000 C 0 0 0 0 0 0 -1.6900 -0.9700 0.0000 N 0 0 0 0 0 0 -3.3600 0.0000 0.0000 C 0 0 0 0 0 0 -4.2100 0.4900 0.0000 C 0 0 0 0 0 0 -5.0400 0.0000 0.0000 C 0 0 0 0 0 0 -5.0400 -0.9700 0.0000 N 0 0 0 0 0 0 -4.2000 -1.4600 0.0000 C 0 0 0 0 0 0 -3.3600 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 16 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (1474) L465046 > (1474) C16H15N5S > (1474) 309.394805908203 > (1474) > (1474) 19 > (1474) B > (1474) 6 > (1474) MyriaScreenII > (1474) http://myriascreen.com/ > (1474) n1c(c2ccncc2)n(N)c(SC\C=C\c2ccccc2)n1 > (1474) 3-((2E)-3-phenylprop-2-enylthio)-5-(4-pyridyl)-1,2,4-triazole-4-ylamine > (1474) 5 > (1474) 4 > (1474) 3 > (1474) -4.44475555419922 > (1474) 3.65613317489624 > (1474) 0 > (1474) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 2.1000 0.0100 0.0000 C 0 0 0 0 0 0 2.1000 -0.9600 0.0000 C 0 0 0 0 0 0 2.9500 -1.4400 0.0000 C 0 0 0 0 0 0 3.7900 -0.9500 0.0000 C 0 0 0 0 0 0 3.7800 0.0300 0.0000 C 0 0 0 0 0 0 2.9300 0.5100 0.0000 C 0 0 0 0 0 0 4.6300 -1.4300 0.0000 O 0 0 0 0 0 0 5.4800 -0.9300 0.0000 C 0 0 0 0 0 0 1.2500 0.4900 0.0000 C 0 0 0 0 0 0 0.4100 0.0000 0.0000 S 0 0 0 0 0 0 -0.4300 0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 0.0100 0.0000 N 0 0 0 0 0 0 -2.1100 0.4900 0.0000 C 0 0 0 0 0 0 -2.1100 1.4600 0.0000 N 0 0 0 0 0 0 -0.4300 1.4600 0.0000 N 0 0 0 0 0 0 -2.9500 0.0000 0.0000 C 0 0 0 0 0 0 -3.7900 0.4900 0.0000 C 0 0 0 0 0 0 -4.6300 0.0000 0.0000 C 0 0 0 0 0 0 -4.6300 -0.9700 0.0000 C 0 0 0 0 0 0 -3.7800 -1.4600 0.0000 C 0 0 0 0 0 0 -2.9500 -0.9700 0.0000 C 0 0 0 0 0 0 -5.4800 -1.4600 0.0000 Cl 0 0 0 0 0 0 -3.7900 1.4600 0.0000 Cl 0 0 0 0 0 0 -1.2800 -0.9700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 15 2 0 12 13 1 0 12 24 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 23 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (1475) L465267 > (1475) C16H14Cl2N4OS > (1475) 381.284912109375 > (1475) > (1475) 19 > (1475) C > (1475) 6 > (1475) MyriaScreenII > (1475) http://myriascreen.com/ > (1475) c1(ccc(cc1)OC)CSc1n(c(c2c(cc(cc2)Cl)Cl)nn1)N > (1475) 5-(2,4-dichlorophenyl)-3-[(4-methoxyphenyl)methylthio]-1,2,4-triazole-4-ylamin e > (1475) 5 > (1475) 4 > (1475) 3 > (1475) -5.13252639770508 > (1475) 5.51044368743896 > (1475) 1 > (1475) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -0.8500 2.1900 0.0000 N 0 0 0 0 0 0 -0.8500 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 0.7300 0.0000 N 0 0 0 0 0 0 0.8400 1.2100 0.0000 C 0 0 0 0 0 0 0.8400 2.1900 0.0000 N 0 0 0 0 0 0 1.6900 0.7200 0.0000 S 0 0 0 0 0 0 2.5300 1.2200 0.0000 C 0 0 0 0 0 0 3.3800 0.7400 0.0000 C 0 0 0 0 0 0 3.3800 -0.2400 0.0000 C 0 0 0 0 0 0 4.2300 -0.7200 0.0000 C 0 0 0 0 0 0 5.0700 -0.2300 0.0000 C 0 0 0 0 0 0 5.0600 0.7600 0.0000 C 0 0 0 0 0 0 4.2100 1.2300 0.0000 C 0 0 0 0 0 0 4.2000 2.2100 0.0000 F 0 0 0 0 0 0 2.5400 -0.7300 0.0000 F 0 0 0 0 0 0 -0.0100 -0.2500 0.0000 N 0 0 0 0 0 0 -1.6900 0.7200 0.0000 C 0 0 0 0 0 0 -2.5400 1.2100 0.0000 C 0 0 0 0 0 0 -3.3800 0.7200 0.0000 C 0 0 0 0 0 0 -3.3800 -0.2500 0.0000 C 0 0 0 0 0 0 -2.5300 -0.7400 0.0000 C 0 0 0 0 0 0 -1.6900 -0.2500 0.0000 C 0 0 0 0 0 0 -2.5200 -1.7200 0.0000 O 0 0 0 0 0 0 -3.3700 -2.2100 0.0000 C 0 0 0 0 0 0 -4.2300 -0.7400 0.0000 O 0 0 0 0 0 0 -5.0700 -0.2600 0.0000 C 0 0 0 0 0 0 -4.2300 1.2100 0.0000 O 0 0 0 0 0 0 -4.2300 2.1900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 16 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 19 27 1 0 20 21 1 0 20 25 1 0 21 22 2 0 21 23 1 0 23 24 1 0 25 26 1 0 27 28 1 0 M END > (1476) L465437 > (1476) C18H18F2N4O3S > (1476) 408.428894042969 > (1476) > (1476) 19 > (1476) D > (1476) 6 > (1476) MyriaScreenII > (1476) http://myriascreen.com/ > (1476) n1nc(n(N)c1c1cc(OC)c(OC)c(OC)c1)SCc1c(cccc1F)F > (1476) 3-[(2,6-difluorophenyl)methylthio]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-4 -ylamine > (1476) 7 > (1476) 4 > (1476) 4 > (1476) -4.82647657394409 > (1476) 4.24818515777588 > (1476) 3 > (1476) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -0.8500 2.2000 0.0000 N 0 0 0 0 0 0 -0.8500 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 0.7400 0.0000 N 0 0 0 0 0 0 0.8400 1.2200 0.0000 C 0 0 0 0 0 0 0.8400 2.2000 0.0000 N 0 0 0 0 0 0 1.6900 0.7300 0.0000 S 0 0 0 0 0 0 2.5300 1.2300 0.0000 C 0 0 0 0 0 0 3.3800 0.7500 0.0000 C 0 0 0 0 0 0 3.3800 -0.2300 0.0000 C 0 0 0 0 0 0 4.2300 -0.7100 0.0000 C 0 0 0 0 0 0 5.0700 -0.2200 0.0000 C 0 0 0 0 0 0 5.0600 0.7700 0.0000 C 0 0 0 0 0 0 4.2100 1.2400 0.0000 C 0 0 0 0 0 0 4.2400 -1.6900 0.0000 O 0 0 0 0 0 0 3.3900 -2.1800 0.0000 C 0 0 0 0 0 0 -0.0100 -0.2400 0.0000 N 0 0 0 0 0 0 -1.6900 0.7300 0.0000 C 0 0 0 0 0 0 -2.5400 1.2200 0.0000 C 0 0 0 0 0 0 -3.3800 0.7300 0.0000 C 0 0 0 0 0 0 -3.3800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 -0.7300 0.0000 C 0 0 0 0 0 0 -1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 -1.7100 0.0000 O 0 0 0 0 0 0 -3.3700 -2.2000 0.0000 C 0 0 0 0 0 0 -4.2300 -0.7300 0.0000 O 0 0 0 0 0 0 -5.0700 -0.2500 0.0000 C 0 0 0 0 0 0 -4.2300 1.2200 0.0000 O 0 0 0 0 0 0 -4.2300 2.2000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 16 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 14 15 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 19 27 1 0 20 21 1 0 20 25 1 0 21 22 2 0 21 23 1 0 23 24 1 0 25 26 1 0 27 28 1 0 M END > (1477) L465445 > (1477) C19H22N4O4S > (1477) 402.474243164063 > (1477) > (1477) 19 > (1477) E > (1477) 6 > (1477) MyriaScreenII > (1477) http://myriascreen.com/ > (1477) n1nc(n(N)c1c1cc(OC)c(OC)c(OC)c1)SCc1cc(ccc1)OC > (1477) 3-[(3-methoxyphenyl)methylthio]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-4-yl amine > (1477) 8 > (1477) 4 > (1477) 6 > (1477) -4.8957633972168 > (1477) 4.18125915527344 > (1477) 4 > (1477) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.6800 1.4600 0.0000 N 0 0 0 0 0 0 -1.6800 0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.0100 0.0000 N 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 1.4600 0.0000 N 0 0 0 0 0 0 0.8400 0.0000 0.0000 S 0 0 0 0 0 0 1.6800 0.4900 0.0000 C 0 0 0 0 0 0 2.5300 0.0100 0.0000 C 0 0 0 0 0 0 2.5300 -0.9600 0.0000 C 0 0 0 0 0 0 3.3700 -1.4400 0.0000 C 0 0 0 0 0 0 4.2100 -0.9400 0.0000 C 0 0 0 0 0 0 4.2000 0.0300 0.0000 C 0 0 0 0 0 0 3.3600 0.5100 0.0000 C 0 0 0 0 0 0 5.0400 0.5300 0.0000 F 0 0 0 0 0 0 -0.8500 -0.9600 0.0000 N 0 0 0 0 0 0 -2.5200 0.0000 0.0000 C 0 0 0 0 0 0 -3.3600 0.4900 0.0000 C 0 0 0 0 0 0 -4.2000 0.0000 0.0000 C 0 0 0 0 0 0 -4.2000 -0.9700 0.0000 C 0 0 0 0 0 0 -3.3500 -1.4600 0.0000 C 0 0 0 0 0 0 -2.5100 -0.9700 0.0000 C 0 0 0 0 0 0 -5.0400 -1.4600 0.0000 Cl 0 0 0 0 0 0 -3.3600 1.4600 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 15 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 23 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (1478) L465739 > (1478) C15H11Cl2FN4S > (1478) 369.249114990234 > (1478) > (1478) 19 > (1478) F > (1478) 6 > (1478) MyriaScreenII > (1478) http://myriascreen.com/ > (1478) n1c(c2ccc(cc2Cl)Cl)n(N)c(SCc2cccc(c2)F)n1 > (1478) 5-(2,4-dichlorophenyl)-3-[(3-fluorophenyl)methylthio]-1,2,4-triazole-4-ylamine > (1478) 4 > (1478) 4 > (1478) 4 > (1478) -5.06667709350586 > (1478) 5.63671588897705 > (1478) 0 > (1478) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.2600 1.4500 0.0000 N 0 0 0 0 0 0 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 N 0 0 0 0 0 0 0.4100 0.4800 0.0000 C 0 0 0 0 0 0 0.4100 1.4500 0.0000 N 0 0 0 0 0 0 1.2600 -0.0100 0.0000 S 0 0 0 0 0 0 2.1000 0.4800 0.0000 C 0 0 0 0 0 0 2.9400 0.0000 0.0000 C 0 0 0 0 0 0 2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 3.7900 -1.4500 0.0000 C 0 0 0 0 0 0 4.6300 -0.9500 0.0000 C 0 0 0 0 0 0 4.6200 0.0200 0.0000 C 0 0 0 0 0 0 3.7700 0.5000 0.0000 C 0 0 0 0 0 0 3.7600 1.4700 0.0000 F 0 0 0 0 0 0 -0.4300 -0.9700 0.0000 N 0 0 0 0 0 0 -2.1100 -0.0100 0.0000 C 0 0 0 0 0 0 -2.9500 0.4800 0.0000 C 0 0 0 0 0 0 -3.7900 -0.0100 0.0000 C 0 0 0 0 0 0 -3.7900 -0.9800 0.0000 C 0 0 0 0 0 0 -2.9400 -1.4700 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9800 0.0000 C 0 0 0 0 0 0 -4.6300 -1.4700 0.0000 Cl 0 0 0 0 0 0 -2.9500 1.4500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 15 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 23 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (1479) L466018 > (1479) C15H11Cl2FN4S > (1479) 369.249114990234 > (1479) > (1479) 19 > (1479) G > (1479) 6 > (1479) MyriaScreenII > (1479) http://myriascreen.com/ > (1479) n1c(c2ccc(cc2Cl)Cl)n(N)c(SCc2ccccc2F)n1 > (1479) 5-(2,4-dichlorophenyl)-3-[(2-fluorophenyl)methylthio]-1,2,4-triazole-4-ylamine > (1479) 4 > (1479) 4 > (1479) 4 > (1479) -5.07871294021606 > (1479) 5.67924213409424 > (1479) 0 > (1479) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.6300 2.1200 0.0000 N 0 0 0 0 0 0 -1.6300 1.1700 0.0000 C 0 0 0 0 0 0 -0.8200 0.7100 0.0000 N 0 0 0 0 0 0 -0.0100 1.1700 0.0000 C 0 0 0 0 0 0 -0.0100 2.1200 0.0000 N 0 0 0 0 0 0 0.8100 0.7000 0.0000 S 0 0 0 0 0 0 1.6300 1.1800 0.0000 C 0 0 0 0 0 0 2.4500 0.7100 0.0000 C 0 0 0 0 0 0 2.4500 -0.2300 0.0000 C 0 0 0 0 0 0 3.2700 -0.7000 0.0000 C 0 0 0 0 0 0 4.0800 -0.2200 0.0000 C 0 0 0 0 0 0 4.0700 0.7300 0.0000 C 0 0 0 0 0 0 3.2500 1.1900 0.0000 C 0 0 0 0 0 0 3.2700 -1.6400 0.0000 O 0 0 0 0 0 0 2.4600 -2.1200 0.0000 C 0 0 0 0 0 0 -0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.0100 -0.7100 0.0000 C 0 0 0 0 0 0 -2.4500 0.7000 0.0000 C 0 0 0 0 0 0 -3.2700 1.1700 0.0000 C 0 0 0 0 0 0 -4.0800 -0.2500 0.0000 C 0 0 0 0 0 0 -3.2600 -0.7200 0.0000 C 0 0 0 0 0 0 -2.4500 -0.2400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 16 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 14 15 1 0 16 17 1 0 18 19 2 0 18 22 1 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (1480) L466093 > (1480) C16H17N3O2S > (1480) 315.39599609375 > (1480) > (1480) 19 > (1480) H > (1480) 6 > (1480) MyriaScreenII > (1480) http://myriascreen.com/ > (1480) n1c(c2occc2)n(c(SCc2cc(ccc2)OC)n1)CC > (1480) 1-[(4-ethyl-5-(2-furyl)(1,2,4-triazol-3-ylthio))methyl]-3-methoxybenzene > (1480) 5 > (1480) 4 > (1480) 6 > (1480) -4.74558877944946 > (1480) 4.39157104492188 > (1480) 2 > (1480) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 28 0 0 0 0 0 0 0 0999 V2000 -1.5000 -2.1600 0.0000 C 0 0 0 0 0 0 -2.0000 -1.3000 0.0000 C 0 0 0 0 0 0 -1.5000 -0.4300 0.0000 C 0 0 0 0 0 0 -0.5000 -0.4300 0.0000 C 0 0 0 0 0 0 0.0000 -1.3000 0.0000 C 0 0 0 0 0 0 -0.5000 -2.1600 0.0000 C 0 0 0 0 0 0 1.0000 -1.3000 0.0000 C 0 0 0 0 0 0 1.5000 -2.1600 0.0000 C 0 0 0 0 0 0 2.5000 -2.1600 0.0000 C 0 0 0 0 0 0 3.0000 -3.0300 0.0000 O 0 0 0 0 0 0 3.0000 -1.3000 0.0000 O 0 0 0 0 0 0 1.5000 -0.4300 0.0000 N 0 0 0 0 0 0 1.0000 0.4300 0.0000 S 0 0 0 0 0 0 1.5000 1.3000 0.0000 C 0 0 0 0 0 0 1.0000 2.1600 0.0000 C 0 0 0 0 0 0 1.5000 3.0300 0.0000 C 0 0 0 0 0 0 2.5000 3.0300 0.0000 C 0 0 0 0 0 0 3.0000 3.9000 0.0000 C 0 0 0 0 0 0 3.0000 2.1600 0.0000 C 0 0 0 0 0 0 2.5000 1.3000 0.0000 C 0 0 0 0 0 0 3.0000 0.4300 0.0000 C 0 0 0 0 0 0 0.0000 2.1600 0.0000 C 0 0 0 0 0 0 0.5000 1.3000 0.0000 O 0 0 0 0 0 0 0.0000 0.4300 0.0000 O 0 0 0 0 0 0 -2.0000 -3.0300 0.0000 N 0 0 0 0 0 0 -1.5000 -3.9000 0.0000 O 0 0 0 0 0 0 -3.0000 -3.0300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 25 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 1 0 13 23 2 0 13 24 2 0 14 15 1 0 14 20 2 0 15 16 2 0 15 22 1 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 1 0 25 26 1 0 25 27 2 0 M CHG 2 25 1 26 -1 M END > (1481) ST032923 > (1481) C18H20N2O6S > (1481) 392.432678222656 > (1481) > (1481) 19 > (1481) A > (1481) 7 > (1481) MyriaScreenII > (1481) http://myriascreen.com/ > (1481) c1(cccc(c1)C(CC(O)=O)NS(=O)(c1c(cc(cc1C)C)C)=O)[N+]([O-])=O > (1481) 3-(3-nitrophenyl)-3-{[(2,4,6-trimethylphenyl)sulfonyl]amino}propanoic acid > (1481) 8 > (1481) 4 > (1481) 5 > (1481) -4.77140712738037 > (1481) 4.24798107147217 > (1481) 6 > (1481) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.5000 0.5400 0.0000 C 0 0 0 0 0 0 -1.3600 1.0400 0.0000 C 0 0 0 0 0 0 -1.3600 2.0400 0.0000 C 0 0 0 0 0 0 -0.5000 2.5400 0.0000 C 0 0 0 0 0 0 0.3700 2.0400 0.0000 C 0 0 0 0 0 0 0.3700 1.0400 0.0000 C 0 0 0 0 0 0 1.2400 0.5400 0.0000 C 0 0 0 0 0 0 2.1000 1.0500 0.0000 C 0 0 0 0 0 0 2.1000 2.0500 0.0000 C 0 0 0 0 0 0 1.2300 2.5500 0.0000 O 0 0 0 0 0 0 2.9600 2.5500 0.0000 O 0 0 0 0 0 0 1.2500 -0.4600 0.0000 N 0 0 0 0 0 0 0.3800 -0.9600 0.0000 C 0 0 0 0 0 0 -0.4800 -1.4600 0.0000 C 0 0 0 0 0 0 -1.3500 -0.9600 0.0000 C 0 0 0 0 0 0 -2.2200 -1.4600 0.0000 C 0 0 0 0 0 0 -2.2200 -2.4600 0.0000 C 0 0 0 0 0 0 -1.3500 -2.9600 0.0000 C 0 0 0 0 0 0 -0.4800 -2.4600 0.0000 C 0 0 0 0 0 0 -1.5600 -3.9400 0.0000 O 0 0 0 0 0 0 -2.5500 -4.0400 0.0000 C 0 0 0 0 0 0 -2.9600 -3.1300 0.0000 O 0 0 0 0 0 0 -0.1200 -0.0900 0.0000 O 0 0 0 0 0 0 -0.5000 3.5400 0.0000 N 0 0 0 0 0 0 0.3700 4.0400 0.0000 O 0 0 0 0 0 0 -1.3600 4.0400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 24 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 9 11 2 0 12 13 1 0 13 14 1 0 13 23 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 22 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 24 25 2 0 24 26 1 0 M CHG 2 24 1 26 -1 M END > (1482) ST032944 > (1482) C17H14N2O7 > (1482) 358.307434082031 > (1482) > (1482) 19 > (1482) B > (1482) 7 > (1482) MyriaScreenII > (1482) http://myriascreen.com/ > (1482) c1ccc(cc1C(CC(O)=O)NC(=O)c1cc2c(cc1)OCO2)[N+]([O-])=O > (1482) 3-(2H-benzo[d]1,3-dioxolan-5-ylcarbonylamino)-3-(3-nitrophenyl)propanoic acid > (1482) 9 > (1482) 4 > (1482) 6 > (1482) -3.8753068447113 > (1482) 2.141197681427 > (1482) 7 > (1482) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.4400 0.9000 0.0000 C 0 0 0 0 0 0 -2.9400 1.7700 0.0000 N 0 0 0 0 0 0 -2.4400 2.6300 0.0000 O 0 0 0 0 0 0 -3.9500 1.7700 0.0000 O 0 0 0 0 0 0 -1.4700 0.8100 0.0000 C 0 0 0 0 0 0 -1.2600 -0.1600 0.0000 N 0 0 0 0 0 0 -2.1300 -0.6900 0.0000 N 0 0 0 0 0 0 -2.8500 0.0200 0.0000 C 0 0 0 0 0 0 -0.4000 -0.6900 0.0000 C 0 0 0 0 0 0 0.4700 -0.1600 0.0000 C 0 0 0 0 0 0 1.3500 -0.6900 0.0000 N 0 0 0 0 0 0 2.2200 -0.1600 0.0000 C 0 0 0 0 0 0 3.0800 -0.6700 0.0000 C 0 0 0 0 0 0 3.0800 -1.6500 0.0000 C 0 0 0 0 0 0 3.0800 -2.6300 0.0000 N 0 0 0 0 0 0 3.9500 -0.1600 0.0000 C 0 0 0 0 0 0 3.9500 0.8400 0.0000 C 0 0 0 0 0 0 3.0800 1.3400 0.0000 C 0 0 0 0 0 0 2.2200 0.8400 0.0000 C 0 0 0 0 0 0 0.4700 0.8400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 8 1 0 2 3 1 0 2 4 2 0 5 6 1 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 10 11 1 0 10 20 2 0 11 12 1 0 12 13 1 0 12 19 2 0 13 14 1 0 13 16 2 0 14 15 3 0 16 17 1 0 17 18 2 0 18 19 1 0 M CHG 2 2 1 3 -1 M END > (1483) ST032948 > (1483) C12H9N5O3 > (1483) 271.2353515625 > (1483) > (1483) 19 > (1483) C > (1483) 7 > (1483) MyriaScreenII > (1483) http://myriascreen.com/ > (1483) c1([N+]([O-])=O)cn(CC(Nc2c(C#N)cccc2)=O)nc1 > (1483) N-(2-cyanophenyl)-2-(4-nitropyrazolyl)acetamide > (1483) 8 > (1483) 4 > (1483) 2 > (1483) -3.08169913291931 > (1483) 0.221166089177132 > (1483) 3 > (1483) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.3800 -0.9800 0.0000 C 0 0 0 0 0 0 0.5700 -0.4200 0.0000 C 0 0 0 0 0 0 -0.2400 -0.9800 0.0000 C 0 0 0 0 0 0 0.0700 -1.9600 0.0000 O 0 0 0 0 0 0 1.0700 -1.9600 0.0000 N 0 0 0 0 0 0 -1.1800 -0.6300 0.0000 C 0 0 0 0 0 0 -1.3400 0.3500 0.0000 C 0 0 0 0 0 0 -0.5800 0.9800 0.0000 O 0 0 0 0 0 0 -0.7400 1.9600 0.0000 C 0 0 0 0 0 0 -2.3000 0.7000 0.0000 C 0 0 0 0 0 0 -3.0700 0.0400 0.0000 C 0 0 0 0 0 0 -2.8800 -0.9400 0.0000 C 0 0 0 0 0 0 -1.9400 -1.2800 0.0000 C 0 0 0 0 0 0 2.3100 -0.6300 0.0000 C 0 0 0 0 0 0 3.0700 -1.2700 0.0000 O 0 0 0 0 0 0 2.4700 0.3400 0.0000 O 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 14 1 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 1 0 6 13 2 0 7 8 1 0 7 10 2 0 8 9 1 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 2 0 14 16 1 0 16 17 1 0 M END > (1484) ST032955 > (1484) C12H11NO4 > (1484) 233.223678588867 > (1484) > (1484) 19 > (1484) D > (1484) 7 > (1484) MyriaScreenII > (1484) http://myriascreen.com/ > (1484) c1(cc(c2c(OC)cccc2)on1)C(=O)OC > (1484) methyl 5-(2-methoxyphenyl)isoxazole-3-carboxylate > (1484) 5 > (1484) 4 > (1484) 4 > (1484) -3.63038158416748 > (1484) 2.24950170516968 > (1484) 4 > (1484) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.4800 0.0000 N 0 0 0 0 0 0 -2.1500 0.9900 0.0000 C 0 0 0 0 0 0 -2.1500 1.9800 0.0000 C 0 0 0 0 0 0 -3.0100 2.4800 0.0000 C 0 0 0 0 0 0 -3.8900 1.9800 0.0000 C 0 0 0 0 0 0 -3.8900 0.9900 0.0000 C 0 0 0 0 0 0 -3.0200 0.4800 0.0000 C 0 0 0 0 0 0 -4.7600 2.4700 0.0000 I 0 0 0 0 0 0 -1.2600 2.5100 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5100 0.0000 C 0 0 0 0 0 0 -2.1500 -1.0100 0.0000 O 0 0 0 0 0 0 -0.4300 -1.0100 0.0000 C 0 0 0 0 0 0 0.4300 -0.5100 0.0000 C 0 0 0 0 0 0 1.3000 -1.0100 0.0000 C 0 0 0 0 0 0 1.3000 -2.0200 0.0000 C 0 0 0 0 0 0 2.1700 -2.5100 0.0000 C 0 0 0 0 0 0 3.0200 -2.0200 0.0000 C 0 0 0 0 0 0 3.0200 -1.0100 0.0000 C 0 0 0 0 0 0 2.1700 -0.5100 0.0000 C 0 0 0 0 0 0 3.9000 -2.5100 0.0000 O 0 0 0 0 0 0 4.7600 -2.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 1 0 M END > (1485) ST033006 > (1485) C17H18INO2 > (1485) 395.239929199219 > (1485) > (1485) 19 > (1485) E > (1485) 7 > (1485) MyriaScreenII > (1485) http://myriascreen.com/ > (1485) N(c1c(cc(cc1)I)C)C(=O)CCc1ccc(cc1)OC > (1485) N-(4-iodo-2-methylphenyl)-3-(4-methoxyphenyl)propanamide > (1485) 3 > (1485) 4 > (1485) 2 > (1485) -5.13675832748413 > (1485) 5.74143552780151 > (1485) 2 > (1485) 1 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 0 0 0 0 0 0999 V2000 -3.6200 -2.7500 0.0000 C 0 0 0 0 0 0 -3.6200 -1.7400 0.0000 C 0 0 0 0 0 0 -2.7500 -1.2500 0.0000 C 0 0 0 0 0 0 -1.8900 -1.7600 0.0000 C 0 0 0 0 0 0 -1.8900 -2.7300 0.0000 C 0 0 0 0 0 0 -2.7500 -3.2500 0.0000 O 0 0 0 0 0 0 -1.0000 -3.2200 0.0000 N 0 0 0 0 0 0 -1.0000 -1.2700 0.0000 C 0 0 0 0 0 0 -0.0900 -0.7900 0.0000 N 0 0 0 0 0 0 -2.7500 -0.2600 0.0000 C 0 0 0 0 0 0 -1.8900 0.2600 0.0000 C 0 0 0 0 0 0 -1.8900 1.2500 0.0000 C 0 0 0 0 0 0 -1.0000 1.7400 0.0000 C 0 0 0 0 0 0 -0.1100 1.2500 0.0000 N 0 0 0 0 0 0 0.7500 1.7600 0.0000 C 0 0 0 0 0 0 1.6200 1.2700 0.0000 C 0 0 0 0 0 0 1.6200 0.2600 0.0000 N 0 0 0 0 0 0 2.4800 -0.2600 0.0000 C 0 0 0 0 0 0 3.3500 0.2600 0.0000 C 0 0 0 0 0 0 4.2100 -0.2600 0.0000 C 0 0 0 0 0 0 4.2100 -1.2300 0.0000 C 0 0 0 0 0 0 3.3500 -1.7400 0.0000 C 0 0 0 0 0 0 2.4800 -1.2500 0.0000 C 0 0 0 0 0 0 5.1200 -1.7000 0.0000 F 0 0 0 0 0 0 0.7500 -0.2400 0.0000 C 0 0 0 0 0 0 -0.1100 0.2600 0.0000 C 0 0 0 0 0 0 -2.7500 1.7400 0.0000 C 0 0 0 0 0 0 -3.6200 1.2500 0.0000 C 0 0 0 0 0 0 -3.6200 0.2400 0.0000 C 0 0 0 0 0 0 -2.7500 2.7300 0.0000 O 0 0 0 0 0 0 -1.8900 3.2500 0.0000 C 0 0 0 0 0 0 -4.5600 -1.4500 0.0000 C 0 0 0 0 0 0 -5.1200 -2.2100 0.0000 N 0 0 0 0 0 0 -4.5600 -3.0400 0.0000 N 0 0 0 0 0 0 -4.9100 -0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 34 1 0 2 3 1 0 2 32 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 1 0 10 29 2 0 11 12 2 0 12 13 1 0 12 27 1 0 13 14 1 0 14 15 1 0 14 26 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 25 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 25 26 1 0 27 28 2 0 27 30 1 0 28 29 1 0 30 31 1 0 32 33 2 0 32 35 1 0 33 34 1 0 M END > (1486) ST033035 > (1486) C26H27FN6O2 > (1486) 474.538024902344 > (1486) > (1486) 19 > (1486) F > (1486) 7 > (1486) MyriaScreenII > (1486) http://myriascreen.com/ > (1486) c12c(C(c3cc(CN4CCN(CC4)c4ccc(cc4)F)c(cc3)OC)C(=C(O1)N)C#N)c(C)n[nH]2 > (1486) 6-amino-4-(3-{[4-(4-fluorophenyl)piperazinyl]methyl}-4-methoxyphenyl)-3-methyl -4H-pyrano[3,2-d]pyrazole-5-carbonitrile > (1486) 8 > (1486) 4 > (1486) 3 > (1486) -5.17546987533569 > (1486) 3.96668481826782 > (1486) 2 > (1486) 3 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -2.2600 -2.7500 0.0000 C 0 0 0 0 0 0 -2.2600 -1.7300 0.0000 C 0 0 0 0 0 0 -1.4100 -1.2400 0.0000 C 0 0 0 0 0 0 -0.5400 -1.7600 0.0000 C 0 0 0 0 0 0 -0.5400 -2.7500 0.0000 C 0 0 0 0 0 0 -1.4100 -3.2400 0.0000 O 0 0 0 0 0 0 0.3300 -3.2600 0.0000 N 0 0 0 0 0 0 0.3300 -1.2600 0.0000 C 0 0 0 0 0 0 1.2000 -0.7700 0.0000 N 0 0 0 0 0 0 -1.4100 -0.2200 0.0000 C 0 0 0 0 0 0 -0.5400 0.2700 0.0000 C 0 0 0 0 0 0 0.3100 -0.2200 0.0000 O 0 0 0 0 0 0 1.1800 0.2700 0.0000 C 0 0 0 0 0 0 1.1800 1.2600 0.0000 C 0 0 0 0 0 0 2.0500 1.7600 0.0000 C 0 0 0 0 0 0 2.0500 2.7700 0.0000 C 0 0 0 0 0 0 1.1800 3.2600 0.0000 C 0 0 0 0 0 0 0.3100 2.7700 0.0000 C 0 0 0 0 0 0 0.3100 1.7600 0.0000 C 0 0 0 0 0 0 2.9200 3.2600 0.0000 C 0 0 0 0 0 0 3.7900 2.7500 0.0000 C 0 0 0 0 0 0 3.7900 1.7800 0.0000 C 0 0 0 0 0 0 2.9200 1.2600 0.0000 C 0 0 0 0 0 0 -0.5400 1.2600 0.0000 C 0 0 0 0 0 0 -1.4100 1.7600 0.0000 C 0 0 0 0 0 0 -2.2900 1.2600 0.0000 C 0 0 0 0 0 0 -2.2900 0.2700 0.0000 C 0 0 0 0 0 0 -3.1500 1.7400 0.0000 Cl 0 0 0 0 0 0 -3.2300 -1.4300 0.0000 C 0 0 0 0 0 0 -3.7900 -2.2500 0.0000 N 0 0 0 0 0 0 -3.2300 -3.0500 0.0000 N 0 0 0 0 0 0 -3.5300 -0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 31 1 0 2 3 1 0 2 29 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 1 0 10 27 2 0 11 12 1 0 11 24 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 15 23 1 0 16 17 1 0 16 20 1 0 17 18 2 0 18 19 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 29 30 2 0 29 32 1 0 30 31 1 0 M END > (1487) ST033036 > (1487) C25H19ClN4O2 > (1487) 442.904327392578 > (1487) > (1487) 19 > (1487) G > (1487) 7 > (1487) MyriaScreenII > (1487) http://myriascreen.com/ > (1487) c12c(C(c3c(OCc4c5c(cccc5)ccc4)ccc(c3)Cl)C(=C(O1)N)C#N)c(C)n[nH]2 > (1487) 6-amino-4-[5-chloro-2-(naphthylmethoxy)phenyl]-3-methyl-4H-pyrano[3,2-d]pyrazo le-5-carbonitrile > (1487) 6 > (1487) 4 > (1487) 4 > (1487) -5.45863389968872 > (1487) 5.41507339477539 > (1487) 2 > (1487) 3 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -0.4600 -3.2500 0.0000 C 0 0 0 0 0 0 -0.4600 -2.2400 0.0000 C 0 0 0 0 0 0 0.4100 -1.7500 0.0000 C 0 0 0 0 0 0 1.2900 -2.2400 0.0000 C 0 0 0 0 0 0 1.2900 -3.2200 0.0000 C 0 0 0 0 0 0 0.4100 -3.7300 0.0000 O 0 0 0 0 0 0 2.1800 -3.7100 0.0000 N 0 0 0 0 0 0 2.1800 -1.7500 0.0000 C 0 0 0 0 0 0 3.0700 -1.2900 0.0000 N 0 0 0 0 0 0 0.4100 -0.7400 0.0000 C 0 0 0 0 0 0 1.2900 -0.2600 0.0000 C 0 0 0 0 0 0 1.2900 0.7300 0.0000 C 0 0 0 0 0 0 0.4400 1.2400 0.0000 C 0 0 0 0 0 0 0.4400 2.2500 0.0000 O 0 0 0 0 0 0 -0.4600 2.7300 0.0000 C 0 0 0 0 0 0 -1.3100 2.2500 0.0000 C 0 0 0 0 0 0 -2.1800 2.7300 0.0000 C 0 0 0 0 0 0 -2.1700 3.7300 0.0000 Cl 0 0 0 0 0 0 -3.0600 2.2500 0.0000 C 0 0 0 0 0 0 -3.0600 1.2400 0.0000 C 0 0 0 0 0 0 -2.1800 0.7500 0.0000 C 0 0 0 0 0 0 -1.3100 1.2400 0.0000 C 0 0 0 0 0 0 -0.4600 0.7500 0.0000 C 0 0 0 0 0 0 -0.4600 -0.2600 0.0000 C 0 0 0 0 0 0 2.1400 1.2100 0.0000 O 0 0 0 0 0 0 3.0100 0.7300 0.0000 C 0 0 0 0 0 0 -1.4000 -1.9400 0.0000 C 0 0 0 0 0 0 -1.9800 -2.7400 0.0000 N 0 0 0 0 0 0 -1.4000 -3.5500 0.0000 N 0 0 0 0 0 0 -1.7200 -0.9900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 29 1 0 2 3 1 0 2 27 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 1 0 10 24 2 0 11 12 2 0 12 13 1 0 12 25 1 0 13 14 1 0 13 23 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 22 2 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 1 0 25 26 1 0 27 28 2 0 27 30 1 0 28 29 1 0 M END > (1488) ST033040 > (1488) C22H19ClN4O3 > (1488) 422.870727539063 > (1488) > (1488) 19 > (1488) H > (1488) 7 > (1488) MyriaScreenII > (1488) http://myriascreen.com/ > (1488) c12c(C(c3cc(OC)c(cc3)OCc3c(Cl)cccc3)C(=C(O1)N)C#N)c(C)n[nH]2 > (1488) 6-amino-4-{4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl}-3-methyl-4H-pyrano[3,2 -d]pyrazole-5-carbonitrile > (1488) 7 > (1488) 4 > (1488) 5 > (1488) -4.92906045913696 > (1488) 4.38172769546509 > (1488) 3 > (1488) 3 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -2.2700 -2.7600 0.0000 C 0 0 0 0 0 0 -2.2700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.4100 -1.2700 0.0000 C 0 0 0 0 0 0 -0.5500 -1.7500 0.0000 C 0 0 0 0 0 0 -0.5500 -2.7600 0.0000 C 0 0 0 0 0 0 -1.4100 -3.2500 0.0000 O 0 0 0 0 0 0 0.3300 -3.2700 0.0000 N 0 0 0 0 0 0 0.3300 -1.2400 0.0000 C 0 0 0 0 0 0 1.2100 -0.7200 0.0000 N 0 0 0 0 0 0 -1.4100 -0.2500 0.0000 C 0 0 0 0 0 0 -0.5500 0.2300 0.0000 C 0 0 0 0 0 0 -0.5500 1.2400 0.0000 C 0 0 0 0 0 0 -1.4100 1.7500 0.0000 C 0 0 0 0 0 0 -2.2700 1.2400 0.0000 C 0 0 0 0 0 0 -2.2700 0.2300 0.0000 C 0 0 0 0 0 0 -1.4100 2.7400 0.0000 O 0 0 0 0 0 0 -0.5500 3.2500 0.0000 C 0 0 0 0 0 0 0.3300 1.7700 0.0000 C 0 0 0 0 0 0 1.1900 1.2700 0.0000 O 0 0 0 0 0 0 2.0700 1.7700 0.0000 C 0 0 0 0 0 0 2.0700 2.7600 0.0000 C 0 0 0 0 0 0 1.2100 3.2500 0.0000 Cl 0 0 0 0 0 0 2.9300 3.2700 0.0000 C 0 0 0 0 0 0 3.7900 2.7600 0.0000 C 0 0 0 0 0 0 3.7900 1.7700 0.0000 C 0 0 0 0 0 0 2.9300 1.2700 0.0000 C 0 0 0 0 0 0 -3.2200 -1.4400 0.0000 C 0 0 0 0 0 0 -3.7900 -2.2600 0.0000 N 0 0 0 0 0 0 -3.2200 -3.0700 0.0000 N 0 0 0 0 0 0 -3.5200 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 29 1 0 2 3 1 0 2 27 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 12 18 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 26 1 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 27 28 2 0 27 30 1 0 28 29 1 0 M END > (1489) ST033044 > (1489) C22H19ClN4O3 > (1489) 422.870727539063 > (1489) > (1489) 19 > (1489) A > (1489) 8 > (1489) MyriaScreenII > (1489) http://myriascreen.com/ > (1489) c12c(C(c3cc(COc4c(Cl)cccc4)c(cc3)OC)C(=C(O1)N)C#N)c(C)n[nH]2 > (1489) 6-amino-4-{3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl}-3-methyl-4H-pyrano[3,2 -d]pyrazole-5-carbonitrile > (1489) 7 > (1489) 4 > (1489) 5 > (1489) -4.96726989746094 > (1489) 4.48168230056763 > (1489) 3 > (1489) 3 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 -0.1700 -2.7800 0.0000 C 0 0 0 0 0 0 -0.1700 -1.7700 0.0000 C 0 0 0 0 0 0 0.7000 -1.2900 0.0000 C 0 0 0 0 0 0 1.5800 -1.7700 0.0000 C 0 0 0 0 0 0 1.5800 -2.7600 0.0000 C 0 0 0 0 0 0 0.7000 -3.2700 0.0000 O 0 0 0 0 0 0 2.4700 -3.2400 0.0000 N 0 0 0 0 0 0 2.4700 -1.2900 0.0000 C 0 0 0 0 0 0 3.3600 -0.8200 0.0000 N 0 0 0 0 0 0 0.7000 -0.2800 0.0000 C 0 0 0 0 0 0 1.5800 0.2100 0.0000 C 0 0 0 0 0 0 1.5800 1.2000 0.0000 C 0 0 0 0 0 0 0.7200 1.7000 0.0000 C 0 0 0 0 0 0 0.7200 2.7100 0.0000 O 0 0 0 0 0 0 -0.1700 3.2000 0.0000 C 0 0 0 0 0 0 -1.0200 2.6800 0.0000 C 0 0 0 0 0 0 -1.9400 3.0600 0.0000 O 0 0 0 0 0 0 -2.6100 2.3000 0.0000 C 0 0 0 0 0 0 -3.6000 2.3700 0.0000 C 0 0 0 0 0 0 -4.0200 3.2700 0.0000 O 0 0 0 0 0 0 -4.1500 1.5500 0.0000 O 0 0 0 0 0 0 -3.6900 0.6400 0.0000 C 0 0 0 0 0 0 -2.0800 1.4500 0.0000 C 0 0 0 0 0 0 -1.1200 1.6700 0.0000 C 0 0 0 0 0 0 -0.1700 1.2200 0.0000 C 0 0 0 0 0 0 -0.1700 0.2100 0.0000 C 0 0 0 0 0 0 2.4300 1.6800 0.0000 O 0 0 0 0 0 0 3.3000 1.2000 0.0000 C 0 0 0 0 0 0 4.1500 1.7000 0.0000 C 0 0 0 0 0 0 -1.1200 -1.4700 0.0000 C 0 0 0 0 0 0 -1.6900 -2.2800 0.0000 N 0 0 0 0 0 0 -1.1200 -3.0800 0.0000 N 0 0 0 0 0 0 -1.4400 -0.5300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 32 1 0 2 3 1 0 2 30 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 1 0 10 26 2 0 11 12 2 0 12 13 1 0 12 27 1 0 13 14 1 0 13 25 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 24 2 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 19 21 1 0 21 22 1 0 23 24 1 0 25 26 1 0 27 28 1 0 28 29 1 0 30 31 2 0 30 33 1 0 31 32 1 0 M END > (1490) ST033047 > (1490) C23H22N4O6 > (1490) 450.451049804688 > (1490) > (1490) 19 > (1490) B > (1490) 8 > (1490) MyriaScreenII > (1490) http://myriascreen.com/ > (1490) c12c(C(c3cc(OCC)c(cc3)OCc3oc(C(=O)OC)cc3)C(=C(O1)N)C#N)c(C)n[nH]2 > (1490) methyl 5-{[4-(6-amino-5-cyano-3-methyl(4H-pyrano[3,2-d]pyrazol-4-yl))-2-ethoxy phenoxy]methyl}furan-2-carboxylate > (1490) 10 > (1490) 4 > (1490) 8 > (1490) -4.67552947998047 > (1490) 3.2506799697876 > (1490) 6 > (1490) 3 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7400 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4500 -1.7400 0.0000 C 0 0 0 0 0 0 0.4500 -2.7300 0.0000 C 0 0 0 0 0 0 -0.4300 -3.2300 0.0000 O 0 0 0 0 0 0 1.3500 -3.2100 0.0000 N 0 0 0 0 0 0 1.3500 -1.2500 0.0000 C 0 0 0 0 0 0 2.2200 -0.7700 0.0000 N 0 0 0 0 0 0 -0.4300 -0.2400 0.0000 C 0 0 0 0 0 0 0.4500 0.2400 0.0000 C 0 0 0 0 0 0 0.4500 1.2300 0.0000 C 0 0 0 0 0 0 -0.4000 1.7400 0.0000 C 0 0 0 0 0 0 -0.4000 2.7500 0.0000 O 0 0 0 0 0 0 -1.3000 3.2300 0.0000 C 0 0 0 0 0 0 -2.1500 2.7500 0.0000 C 0 0 0 0 0 0 -2.1500 1.7400 0.0000 O 0 0 0 0 0 0 -3.0200 3.2300 0.0000 N 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2400 0.0000 C 0 0 0 0 0 0 1.3000 1.7100 0.0000 O 0 0 0 0 0 0 2.1700 1.2300 0.0000 C 0 0 0 0 0 0 3.0200 1.7400 0.0000 C 0 0 0 0 0 0 -2.2400 -1.4400 0.0000 C 0 0 0 0 0 0 -2.8200 -2.2400 0.0000 N 0 0 0 0 0 0 -2.2400 -3.0500 0.0000 N 0 0 0 0 0 0 -2.5600 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 1 0 10 20 2 0 11 12 2 0 12 13 1 0 12 21 1 0 13 14 1 0 13 19 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 19 20 1 0 21 22 1 0 22 23 1 0 24 25 2 0 24 27 1 0 25 26 1 0 M END > (1491) ST033048 > (1491) C18H19N5O4 > (1491) 369.380157470703 > (1491) > (1491) 19 > (1491) C > (1491) 8 > (1491) MyriaScreenII > (1491) http://myriascreen.com/ > (1491) c12c(C(c3cc(OCC)c(cc3)OCC(=O)N)C(=C(O1)N)C#N)c(C)n[nH]2 > (1491) 2-[4-(6-amino-5-cyano-3-methyl(4H-pyrano[3,2-d]pyrazol-4-yl))-2-ethoxyphenoxy] acetamide > (1491) 9 > (1491) 4 > (1491) 6 > (1491) -3.3500235080719 > (1491) 0.546641886234283 > (1491) 4 > (1491) 5 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.4600 -3.2400 0.0000 C 0 0 0 0 0 0 -0.4600 -2.2300 0.0000 C 0 0 0 0 0 0 0.4100 -1.7500 0.0000 C 0 0 0 0 0 0 1.2900 -2.2300 0.0000 C 0 0 0 0 0 0 1.2900 -3.2200 0.0000 C 0 0 0 0 0 0 0.4100 -3.7300 0.0000 O 0 0 0 0 0 0 2.1800 -3.7000 0.0000 N 0 0 0 0 0 0 2.1800 -1.7500 0.0000 C 0 0 0 0 0 0 3.0700 -1.2900 0.0000 N 0 0 0 0 0 0 0.4100 -0.7400 0.0000 C 0 0 0 0 0 0 -0.4600 -0.2600 0.0000 C 0 0 0 0 0 0 -0.4600 0.7500 0.0000 C 0 0 0 0 0 0 0.4400 1.2300 0.0000 C 0 0 0 0 0 0 0.4400 2.2500 0.0000 O 0 0 0 0 0 0 -0.4600 2.7300 0.0000 C 0 0 0 0 0 0 -1.3100 2.2500 0.0000 C 0 0 0 0 0 0 -2.1800 2.7300 0.0000 C 0 0 0 0 0 0 -2.1700 3.7300 0.0000 Cl 0 0 0 0 0 0 -3.0500 2.2500 0.0000 C 0 0 0 0 0 0 -3.0500 1.2300 0.0000 C 0 0 0 0 0 0 -2.1800 0.7500 0.0000 C 0 0 0 0 0 0 -1.3100 1.2300 0.0000 C 0 0 0 0 0 0 1.2900 0.7300 0.0000 C 0 0 0 0 0 0 1.2900 -0.2600 0.0000 C 0 0 0 0 0 0 -1.4000 -1.9400 0.0000 C 0 0 0 0 0 0 -1.9800 -2.7400 0.0000 N 0 0 0 0 0 0 -1.4000 -3.5400 0.0000 N 0 0 0 0 0 0 -1.7200 -0.9900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 2 0 10 24 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 22 2 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 2 0 25 26 2 0 25 28 1 0 26 27 1 0 M END > (1492) ST033049 > (1492) C21H17ClN4O2 > (1492) 392.844451904297 > (1492) > (1492) 19 > (1492) D > (1492) 8 > (1492) MyriaScreenII > (1492) http://myriascreen.com/ > (1492) c12c(C(c3ccc(OCc4c(Cl)cccc4)cc3)C(=C(O1)N)C#N)c(C)n[nH]2 > (1492) 6-amino-4-{4-[(2-chlorophenyl)methoxy]phenyl}-3-methyl-4H-pyrano[3,2-d]pyrazol e-5-carbonitrile > (1492) 6 > (1492) 4 > (1492) 2 > (1492) -4.9043231010437 > (1492) 4.64510488510132 > (1492) 2 > (1492) 3 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -2.2800 -2.7600 0.0000 C 0 0 0 0 0 0 -2.2800 -1.7600 0.0000 C 0 0 0 0 0 0 -1.4200 -1.2600 0.0000 C 0 0 0 0 0 0 -0.5600 -1.7600 0.0000 C 0 0 0 0 0 0 -0.5600 -2.7600 0.0000 C 0 0 0 0 0 0 -1.4200 -3.2600 0.0000 O 0 0 0 0 0 0 0.3300 -3.2600 0.0000 N 0 0 0 0 0 0 0.3300 -1.2400 0.0000 C 0 0 0 0 0 0 1.1900 -0.7400 0.0000 N 0 0 0 0 0 0 -1.4200 -0.2600 0.0000 C 0 0 0 0 0 0 -0.5600 0.2400 0.0000 C 0 0 0 0 0 0 -0.5600 1.2600 0.0000 C 0 0 0 0 0 0 0.3100 1.7600 0.0000 C 0 0 0 0 0 0 1.1900 1.2400 0.0000 N 0 0 0 0 0 0 2.0500 1.7400 0.0000 C 0 0 0 0 0 0 2.9200 1.2400 0.0000 C 0 0 0 0 0 0 2.9200 0.2400 0.0000 C 0 0 0 0 0 0 2.0500 -0.2600 0.0000 C 0 0 0 0 0 0 1.1900 0.2400 0.0000 C 0 0 0 0 0 0 3.7800 1.7400 0.0000 C 0 0 0 0 0 0 3.7800 2.7400 0.0000 C 0 0 0 0 0 0 2.9200 3.2400 0.0000 C 0 0 0 0 0 0 2.0500 2.7400 0.0000 C 0 0 0 0 0 0 -1.4200 1.7600 0.0000 C 0 0 0 0 0 0 -2.2800 1.2600 0.0000 C 0 0 0 0 0 0 -2.2800 0.2400 0.0000 C 0 0 0 0 0 0 -1.4200 2.7600 0.0000 O 0 0 0 0 0 0 -0.5600 3.2600 0.0000 C 0 0 0 0 0 0 -3.2100 -1.4400 0.0000 C 0 0 0 0 0 0 -3.7800 -2.2600 0.0000 N 0 0 0 0 0 0 -3.2100 -3.0500 0.0000 N 0 0 0 0 0 0 -3.5500 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 31 1 0 2 3 1 0 2 29 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 1 0 10 26 2 0 11 12 2 0 12 13 1 0 12 24 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 2 0 15 23 1 0 16 17 1 0 16 20 1 0 17 18 1 0 18 19 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 25 2 0 24 27 1 0 25 26 1 0 27 28 1 0 29 30 2 0 29 32 1 0 30 31 1 0 M END > (1493) ST033054 > (1493) C25H25N5O2 > (1493) 427.506011962891 > (1493) > (1493) 19 > (1493) E > (1493) 8 > (1493) MyriaScreenII > (1493) http://myriascreen.com/ > (1493) c12c(C(c3cc(CN4c5c(cccc5)CCC4)c(cc3)OC)C(=C(O1)N)C#N)c(C)n[nH]2 > (1493) 6-amino-4-[4-methoxy-3-(1,2,3,4-tetrahydroquinolylmethyl)phenyl]-3-methyl-4H-p yrano[3,2-d]pyrazole-5-carbonitrile > (1493) 7 > (1493) 4 > (1493) 4 > (1493) -5.30761957168579 > (1493) 5.00516939163208 > (1493) 2 > (1493) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8100 -0.2800 0.0000 N 0 0 0 0 0 0 -1.6800 0.2000 0.0000 C 0 0 0 0 0 0 -1.7800 1.2100 0.0000 C 0 0 0 0 0 0 -0.9800 1.8000 0.0000 O 0 0 0 0 0 0 -2.7100 1.6400 0.0000 O 0 0 0 0 0 0 -3.5100 1.0200 0.0000 C 0 0 0 0 0 0 -2.4200 -0.4700 0.0000 C 0 0 0 0 0 0 -2.0100 -1.3600 0.0000 C 0 0 0 0 0 0 -1.0200 -1.2600 0.0000 N 0 0 0 0 0 0 0.0500 0.2000 0.0000 C 0 0 0 0 0 0 0.9200 -0.3100 0.0000 C 0 0 0 0 0 0 1.7800 0.2000 0.0000 C 0 0 0 0 0 0 2.6500 -0.3100 0.0000 C 0 0 0 0 0 0 2.6500 -1.3000 0.0000 C 0 0 0 0 0 0 1.7800 -1.8000 0.0000 C 0 0 0 0 0 0 0.9200 -1.3000 0.0000 C 0 0 0 0 0 0 3.5100 -1.8000 0.0000 Cl 0 0 0 0 0 0 0.0500 1.2100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 10 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 5 1 0 5 6 1 0 7 8 1 0 8 9 2 0 10 11 1 0 10 18 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (1494) ST033060 > (1494) C12H9ClN2O3 > (1494) 264.667846679688 > (1494) > (1494) 19 > (1494) F > (1494) 8 > (1494) MyriaScreenII > (1494) http://myriascreen.com/ > (1494) n1(c(C(=O)OC)ccn1)C(c1ccc(cc1)Cl)=O > (1494) methyl 1-[(4-chlorophenyl)carbonyl]pyrazole-5-carboxylate > (1494) 5 > (1494) 4 > (1494) 2 > (1494) -3.61056733131409 > (1494) 1.758540391922 > (1494) 3 > (1494) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.4900 -0.3800 0.0000 N 0 0 0 0 0 0 -1.4300 -0.6900 0.0000 N 0 0 0 0 0 0 -2.0100 0.1300 0.0000 C 0 0 0 0 0 0 -1.4300 0.9400 0.0000 C 0 0 0 0 0 0 -0.4900 0.6300 0.0000 C 0 0 0 0 0 0 0.3100 1.2200 0.0000 C 0 0 0 0 0 0 -1.7400 1.8800 0.0000 Cl 0 0 0 0 0 0 -3.0000 0.1300 0.0000 C 0 0 0 0 0 0 0.3700 -0.8700 0.0000 C 0 0 0 0 0 0 0.4100 -1.9000 0.0000 C 0 0 0 0 0 0 1.2700 -2.3900 0.0000 C 0 0 0 0 0 0 2.1200 -1.8700 0.0000 F 0 0 0 0 0 0 1.3000 -3.3700 0.0000 C 0 0 0 0 0 0 0.4300 -3.9000 0.0000 C 0 0 0 0 0 0 -0.4500 -3.4200 0.0000 C 0 0 0 0 0 0 -0.4600 -2.4300 0.0000 C 0 0 0 0 0 0 1.2400 -0.3400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 7 1 0 5 6 1 0 9 10 1 0 9 17 2 0 10 11 1 0 10 16 2 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (1495) ST033204 > (1495) C12H10ClFN2O > (1495) 252.675384521484 > (1495) > (1495) 19 > (1495) G > (1495) 8 > (1495) MyriaScreenII > (1495) http://myriascreen.com/ > (1495) n1(nc(C)c(c1C)Cl)C(c1c(F)cccc1)=O > (1495) 4-chloro-3,5-dimethylpyrazolyl 2-fluorophenyl ketone > (1495) 3 > (1495) 4 > (1495) 1 > (1495) -3.9481840133667 > (1495) 3.02527379989624 > (1495) 1 > (1495) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.9100 -0.0500 0.0000 N 0 0 0 0 0 0 -1.8600 -0.3600 0.0000 N 0 0 0 0 0 0 -2.4300 0.4600 0.0000 C 0 0 0 0 0 0 -1.8600 1.2700 0.0000 C 0 0 0 0 0 0 -0.9100 0.9600 0.0000 C 0 0 0 0 0 0 -0.1200 1.5500 0.0000 C 0 0 0 0 0 0 -3.4300 0.4600 0.0000 C 0 0 0 0 0 0 -0.0600 -0.5300 0.0000 C 0 0 0 0 0 0 -0.0200 -1.5700 0.0000 C 0 0 0 0 0 0 -0.8900 -2.0900 0.0000 C 0 0 0 0 0 0 -0.8800 -3.0900 0.0000 C 0 0 0 0 0 0 0.0000 -3.5600 0.0000 C 0 0 0 0 0 0 0.8700 -3.0400 0.0000 C 0 0 0 0 0 0 0.8400 -2.0500 0.0000 C 0 0 0 0 0 0 0.0100 -4.5600 0.0000 Cl 0 0 0 0 0 0 0.8100 -0.0100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 8 9 1 0 8 16 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 M END > (1496) ST033213 > (1496) C12H11ClN2O > (1496) 234.684921264648 > (1496) > (1496) 19 > (1496) H > (1496) 8 > (1496) MyriaScreenII > (1496) http://myriascreen.com/ > (1496) n1(nc(C)cc1C)C(c1ccc(cc1)Cl)=O > (1496) 3,5-dimethylpyrazolyl 4-chlorophenyl ketone > (1496) 3 > (1496) 4 > (1496) 0 > (1496) -3.96982789039612 > (1496) 3.14572882652283 > (1496) 1 > (1496) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.4900 -0.3800 0.0000 N 0 0 0 0 0 0 -1.4300 -0.6900 0.0000 N 0 0 0 0 0 0 -2.0100 0.1300 0.0000 C 0 0 0 0 0 0 -1.4300 0.9400 0.0000 C 0 0 0 0 0 0 -0.4900 0.6300 0.0000 C 0 0 0 0 0 0 0.3100 1.2200 0.0000 C 0 0 0 0 0 0 -1.7400 1.8800 0.0000 Cl 0 0 0 0 0 0 -3.0000 0.1300 0.0000 C 0 0 0 0 0 0 0.3700 -0.8700 0.0000 C 0 0 0 0 0 0 0.4100 -1.9000 0.0000 C 0 0 0 0 0 0 1.2700 -2.3900 0.0000 C 0 0 0 0 0 0 2.1200 -1.8700 0.0000 Br 0 0 0 0 0 0 1.3000 -3.3700 0.0000 C 0 0 0 0 0 0 0.4300 -3.9000 0.0000 C 0 0 0 0 0 0 -0.4500 -3.4200 0.0000 C 0 0 0 0 0 0 -0.4600 -2.4300 0.0000 C 0 0 0 0 0 0 1.2400 -0.3400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 7 1 0 5 6 1 0 9 10 1 0 9 17 2 0 10 11 1 0 10 16 2 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (1497) ST033228 > (1497) C12H10BrClN2O > (1497) 313.580993652344 > (1497) > (1497) 19 > (1497) A > (1497) 9 > (1497) MyriaScreenII > (1497) http://myriascreen.com/ > (1497) n1(nc(C)c(c1C)Cl)C(c1c(Br)cccc1)=O > (1497) 2-bromophenyl 4-chloro-3,5-dimethylpyrazolyl ketone > (1497) 3 > (1497) 4 > (1497) 1 > (1497) -4.23571586608887 > (1497) 3.67482042312622 > (1497) 1 > (1497) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.4200 -0.0100 0.0000 C 0 0 0 0 0 0 -0.4400 0.4900 0.0000 C 0 0 0 0 0 0 -1.3000 -0.0100 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0100 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5100 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0100 0.0000 C 0 0 0 0 0 0 -3.0300 -0.0100 0.0000 C 0 0 0 0 0 0 -2.1700 0.4900 0.0000 C 0 0 0 0 0 0 -0.4400 1.5100 0.0000 C 0 0 0 0 0 0 1.3000 0.4900 0.0000 C 0 0 0 0 0 0 2.1700 -0.0100 0.0000 C 0 0 0 0 0 0 2.1700 -1.0100 0.0000 C 0 0 0 0 0 0 1.3000 -1.5100 0.0000 C 0 0 0 0 0 0 0.4200 -1.0100 0.0000 C 0 0 0 0 0 0 3.0300 -1.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 14 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 M END > (1498) ST033353 > (1498) C14H14O > (1498) 198.264556884766 > (1498) > (1498) 19 > (1498) B > (1498) 9 > (1498) MyriaScreenII > (1498) http://myriascreen.com/ > (1498) c1(C(c2ccccc2)C)ccc(cc1)O > (1498) 4-(phenylethyl)phenol > (1498) 1 > (1498) 4 > (1498) 1 > (1498) -4.23152875900269 > (1498) 4.59926414489746 > (1498) 1 > (1498) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.4600 -0.5000 0.0000 C 0 0 0 0 0 0 1.3200 0.0000 0.0000 N 0 0 0 0 0 0 2.1800 -0.5000 0.0000 C 0 0 0 0 0 0 3.0500 0.0100 0.0000 C 0 0 0 0 0 0 3.0500 1.0000 0.0000 C 0 0 0 0 0 0 3.9100 1.5000 0.0000 C 0 0 0 0 0 0 4.7600 1.0000 0.0000 N 0 0 0 0 0 0 4.7600 0.0200 0.0000 C 0 0 0 0 0 0 3.9100 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4100 0.0000 0.0000 C 0 0 0 0 0 0 -1.2800 -0.5000 0.0000 S 0 0 0 0 0 0 -2.1500 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -3.9000 1.0000 0.0000 C 0 0 0 0 0 0 -4.7600 1.5000 0.0000 Cl 0 0 0 0 0 0 -3.0300 1.5000 0.0000 C 0 0 0 0 0 0 -2.1500 1.0000 0.0000 C 0 0 0 0 0 0 -0.4100 1.0000 0.0000 C 0 0 0 0 0 0 0.4600 -1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 20 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 10 19 1 0 11 12 1 0 12 13 1 0 12 18 2 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 M END > (1499) ST033503 > (1499) C15H15ClN2OS > (1499) 306.815673828125 > (1499) > (1499) 19 > (1499) C > (1499) 9 > (1499) MyriaScreenII > (1499) http://myriascreen.com/ > (1499) C(NCc1ccncc1)(C(Sc1ccc(cc1)Cl)C)=O > (1499) 2-(4-chlorophenylthio)-N-(4-pyridylmethyl)propanamide > (1499) 3 > (1499) 4 > (1499) 3 > (1499) -4.29897499084473 > (1499) 3.28969144821167 > (1499) 1 > (1499) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 1.0200 -2.0800 0.0000 C 0 0 0 0 0 0 1.2800 -1.0900 0.0000 C 0 0 0 0 0 0 0.6100 -0.3700 0.0000 N 0 0 0 0 0 0 0.5100 0.5200 0.0000 C 0 0 0 0 0 0 -0.3500 0.0000 0.0000 C 0 0 0 0 0 0 -1.2100 0.5200 0.0000 N 0 0 0 0 0 0 -2.0700 0.0300 0.0000 C 0 0 0 0 0 0 -2.9300 0.5400 0.0000 C 0 0 0 0 0 0 -3.7900 0.0300 0.0000 C 0 0 0 0 0 0 -3.8200 -0.9500 0.0000 C 0 0 0 0 0 0 -2.9600 -1.4900 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9700 0.0000 C 0 0 0 0 0 0 -1.2100 -1.5200 0.0000 C 0 0 0 0 0 0 -2.9000 1.5500 0.0000 C 0 0 0 0 0 0 -0.3200 -1.0000 0.0000 O 0 0 0 0 0 0 0.5100 1.5200 0.0000 C 0 0 0 0 0 0 1.3700 2.0300 0.0000 C 0 0 0 0 0 0 2.2600 1.5500 0.0000 C 0 0 0 0 0 0 2.2600 0.5200 0.0000 C 0 0 0 0 0 0 1.3700 0.0000 0.0000 C 0 0 0 0 0 0 2.2400 -0.8600 0.0000 O 0 0 0 0 0 0 1.7800 -2.7600 0.0000 N 0 0 0 0 0 0 1.3500 -3.6300 0.0000 N 0 0 0 0 0 0 0.3700 -3.5600 0.0000 C 0 0 0 0 0 0 0.1600 -2.5800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 22 2 0 1 25 1 0 2 3 1 0 2 21 2 0 3 4 1 0 4 5 1 0 4 16 1 0 4 20 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 8 14 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 22 23 1 0 23 24 1 0 24 25 2 0 M END > (1500) ST033542 > (1500) C19H24N4O2 > (1500) 340.425323486328 > (1500) > (1500) 19 > (1500) D > (1500) 9 > (1500) MyriaScreenII > (1500) http://myriascreen.com/ > (1500) c1(C(NC2(C(Nc3c(cccc3C)C)=O)CCCCC2)=O)n[nH]cc1 > (1500) N-(2,6-dimethylphenyl)[(pyrazol-3-ylcarbonylamino)cyclohexyl]carboxamide > (1500) 6 > (1500) 4 > (1500) 3 > (1500) -4.50617218017578 > (1500) 4.01781845092773 > (1500) 2 > (1500) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.7000 0.0700 0.0000 C 0 0 0 0 0 0 0.9900 -0.8600 0.0000 C 0 0 0 0 0 0 0.2200 -1.4600 0.0000 S 0 0 0 0 0 0 -0.6100 -0.8600 0.0000 C 0 0 0 0 0 0 -0.3200 0.0700 0.0000 C 0 0 0 0 0 0 -0.9400 0.9100 0.0000 C 0 0 0 0 0 0 -1.6100 -0.9000 0.0000 C 0 0 0 0 0 0 -2.1200 -0.0400 0.0000 C 0 0 0 0 0 0 -3.1000 -0.0500 0.0000 C 0 0 0 0 0 0 -3.6200 -0.9300 0.0000 C 0 0 0 0 0 0 -3.1100 -1.8000 0.0000 C 0 0 0 0 0 0 -2.0900 -1.7700 0.0000 C 0 0 0 0 0 0 1.9500 -1.1600 0.0000 N 0 0 0 0 0 0 1.2800 0.8900 0.0000 C 0 0 0 0 0 0 0.8800 1.8000 0.0000 O 0 0 0 0 0 0 2.2600 0.7900 0.0000 O 0 0 0 0 0 0 2.6700 -0.1300 0.0000 C 0 0 0 0 0 0 3.6200 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 M END > (1501) ST033546 > (1501) C14H15NO2S > (1501) 261.344635009766 > (1501) > (1501) 19 > (1501) E > (1501) 9 > (1501) MyriaScreenII > (1501) http://myriascreen.com/ > (1501) c1(c(sc(c1C)c1ccccc1)N)C(=O)OCC > (1501) ethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate > (1501) 3 > (1501) 4 > (1501) 3 > (1501) -4.40575504302979 > (1501) 4.42569971084595 > (1501) 2 > (1501) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 4.7100 1.7600 0.0000 C 0 0 0 0 0 0 5.6000 1.3100 0.0000 C 0 0 0 0 0 0 5.6200 0.3000 0.0000 C 0 0 0 0 0 0 4.7700 -0.2100 0.0000 C 0 0 0 0 0 0 3.8800 0.2500 0.0000 C 0 0 0 0 0 0 3.8700 1.2300 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2300 0.0000 C 0 0 0 0 0 0 1.2900 -0.2500 0.0000 C 0 0 0 0 0 0 0.4100 0.2600 0.0000 C 0 0 0 0 0 0 -0.4500 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4500 -1.2400 0.0000 O 0 0 0 0 0 0 -1.3200 0.2600 0.0000 N 0 0 0 0 0 0 -1.3200 1.2400 0.0000 C 0 0 0 0 0 0 -2.2000 1.7600 0.0000 S 0 0 0 0 0 0 -0.4500 1.7600 0.0000 N 0 0 0 0 0 0 0.4100 1.2400 0.0000 C 0 0 0 0 0 0 1.2900 1.7600 0.0000 O 0 0 0 0 0 0 -2.1900 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1900 -1.2400 0.0000 C 0 0 0 0 0 0 -3.0500 -1.7600 0.0000 C 0 0 0 0 0 0 -3.9200 -1.2400 0.0000 C 0 0 0 0 0 0 -3.9200 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0500 0.2600 0.0000 C 0 0 0 0 0 0 -4.8000 -1.7600 0.0000 O 0 0 0 0 0 0 -5.6800 -1.2700 0.0000 C 0 0 0 0 0 0 4.8000 -1.2000 0.0000 N 0 0 0 0 0 0 5.6800 -1.6300 0.0000 O 0 0 0 0 0 0 3.9600 -1.7100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 27 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 17 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 19 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 22 25 1 0 23 24 1 0 25 26 1 0 27 28 2 0 27 29 1 0 M CHG 2 27 1 29 -1 M END > (1502) ST033749 > (1502) C20H15N3O5S > (1502) 409.422332763672 > (1502) > (1502) 19 > (1502) F > (1502) 9 > (1502) MyriaScreenII > (1502) http://myriascreen.com/ > (1502) c1ccc([N+]([O-])=O)c(/C=C\C=C2/C(N(C(NC2=O)=S)c2ccc(cc2)OC)=O)c1 > (1502) 5-[(2E)-3-(2-nitrophenyl)prop-2-enylidene]-1-(4-methoxyphenyl)-2-thioxo-1,3-di hydropyrimidine-4,6-dione > (1502) 8 > (1502) 4 > (1502) 2 > (1502) -4.62762022018433 > (1502) 2.95469784736633 > (1502) 5 > (1502) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.2600 -0.5300 0.0000 C 0 0 0 0 0 0 -0.5900 0.4300 0.0000 N 0 0 0 0 0 0 -1.5700 0.4300 0.0000 C 0 0 0 0 0 0 -1.8900 -0.5300 0.0000 C 0 0 0 0 0 0 -1.0700 -1.1100 0.0000 S 0 0 0 0 0 0 -2.2100 1.2200 0.0000 C 0 0 0 0 0 0 -1.8200 2.1500 0.0000 C 0 0 0 0 0 0 -2.4400 2.9400 0.0000 C 0 0 0 0 0 0 -3.4600 2.7700 0.0000 C 0 0 0 0 0 0 -4.0700 3.5600 0.0000 N 0 0 0 0 0 0 -3.7000 4.4900 0.0000 O 0 0 0 0 0 0 -5.0600 3.4200 0.0000 O 0 0 0 0 0 0 -3.8200 1.8400 0.0000 C 0 0 0 0 0 0 -3.2000 1.0500 0.0000 C 0 0 0 0 0 0 0.6900 -0.8100 0.0000 N 0 0 0 0 0 0 1.4100 -0.1200 0.0000 C 0 0 0 0 0 0 2.3500 -0.3900 0.0000 C 0 0 0 0 0 0 2.6000 -1.3600 0.0000 N 0 0 0 0 0 0 3.5700 -1.6000 0.0000 C 0 0 0 0 0 0 4.2800 -0.9100 0.0000 O 0 0 0 0 0 0 3.8400 -2.5600 0.0000 C 0 0 0 0 0 0 3.1400 -3.2500 0.0000 C 0 0 0 0 0 0 3.3600 -4.2200 0.0000 C 0 0 0 0 0 0 4.3200 -4.4900 0.0000 C 0 0 0 0 0 0 5.0600 -3.8000 0.0000 C 0 0 0 0 0 0 4.7800 -2.8400 0.0000 C 0 0 0 0 0 0 1.8900 -2.0500 0.0000 C 0 0 0 0 0 0 0.9300 -1.7700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 6 14 2 0 7 8 2 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 10 12 2 0 13 14 1 0 15 16 1 0 15 28 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 27 1 0 19 20 2 0 19 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 27 28 1 0 M CHG 2 10 1 11 -1 M END > (1503) ST033794 > (1503) C20H18N4O3S > (1503) 394.454071044922 > (1503) > (1503) 19 > (1503) G > (1503) 9 > (1503) MyriaScreenII > (1503) http://myriascreen.com/ > (1503) c1(nc(c2ccc([N+]([O-])=O)cc2)cs1)N1CCN(C(=O)c2ccccc2)CC1 > (1503) 4-[4-(4-nitrophenyl)(1,3-thiazol-2-yl)]piperazinyl phenyl ketone > (1503) 7 > (1503) 4 > (1503) 0 > (1503) -4.8132152557373 > (1503) 3.31684923171997 > (1503) 3 > (1503) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 0.0200 0.6400 0.0000 C 0 0 0 0 0 0 -0.5600 -0.1700 0.0000 N 0 0 0 0 0 0 -1.5200 0.1300 0.0000 C 0 0 0 0 0 0 -1.5200 1.1400 0.0000 C 0 0 0 0 0 0 -0.5600 1.4600 0.0000 N 0 0 0 0 0 0 -2.3900 1.6500 0.0000 C 0 0 0 0 0 0 -3.2500 1.1400 0.0000 C 0 0 0 0 0 0 -3.2500 0.1300 0.0000 C 0 0 0 0 0 0 -2.3900 -0.3600 0.0000 C 0 0 0 0 0 0 -0.2500 -1.1300 0.0000 C 0 0 0 0 0 0 -0.9200 -1.8700 0.0000 C 0 0 0 0 0 0 -0.6100 -2.8100 0.0000 C 0 0 0 0 0 0 -1.2700 -3.5500 0.0000 C 0 0 0 0 0 0 -2.2600 -3.3500 0.0000 C 0 0 0 0 0 0 -2.5600 -2.4000 0.0000 C 0 0 0 0 0 0 -1.8900 -1.6600 0.0000 C 0 0 0 0 0 0 -2.9200 -4.0900 0.0000 F 0 0 0 0 0 0 0.3600 -3.0200 0.0000 Cl 0 0 0 0 0 0 1.0200 0.6400 0.0000 C 0 0 0 0 0 0 1.6100 1.4600 0.0000 C 0 0 0 0 0 0 2.5600 1.1400 0.0000 N 0 0 0 0 0 0 2.5600 0.1500 0.0000 O 0 0 0 0 0 0 1.6100 -0.1700 0.0000 N 0 0 0 0 0 0 1.3000 2.4000 0.0000 N 0 0 0 0 0 0 1.9700 3.1400 0.0000 C 0 0 0 0 0 0 1.6500 4.0900 0.0000 O 0 0 0 0 0 0 2.9500 2.9400 0.0000 C 0 0 0 0 0 0 3.2500 1.9900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 19 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 12 18 1 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 19 20 1 0 19 23 2 0 20 21 2 0 20 24 1 0 21 22 1 0 22 23 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 M END > (1504) ST033821 > (1504) C19H15ClFN5O2 > (1504) 399.811706542969 > (1504) > (1504) 19 > (1504) H > (1504) 9 > (1504) MyriaScreenII > (1504) http://myriascreen.com/ > (1504) c1(n(c2ccccc2n1)Cc1c(cc(cc1)F)Cl)c1c(non1)NC(=O)CC > (1504) N-(4-{1-[(2-chloro-4-fluorophenyl)methyl]benzimidazol-2-yl}-1,2,5-oxadiazol-3- yl)propanamide > (1504) 7 > (1504) 4 > (1504) 4 > (1504) -5.03785276412964 > (1504) 4.59408569335938 > (1504) 2 > (1504) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -2.6500 -0.5300 0.0000 C 0 0 0 0 0 0 -3.4100 -1.9100 0.0000 C 0 0 0 0 0 0 -4.2000 -1.4700 0.0000 N 0 0 0 0 0 0 -4.2100 -0.5800 0.0000 N 0 0 0 0 0 0 -3.4500 -0.1100 0.0000 C 0 0 0 0 0 0 -5.0900 -0.0800 0.0000 C 0 0 0 0 0 0 -3.4000 -2.8500 0.0000 C 0 0 0 0 0 0 -1.8500 -0.0600 0.0000 C 0 0 0 0 0 0 -0.9600 -0.5500 0.0000 N 0 0 0 0 0 0 -0.0700 -0.0200 0.0000 C 0 0 0 0 0 0 -0.0700 0.9200 0.0000 O 0 0 0 0 0 0 0.7300 -0.5200 0.0000 C 0 0 0 0 0 0 1.6200 -0.0600 0.0000 C 0 0 0 0 0 0 1.6200 0.9400 0.0000 C 0 0 0 0 0 0 2.4900 1.4400 0.0000 C 0 0 0 0 0 0 3.3400 0.9800 0.0000 C 0 0 0 0 0 0 3.3400 -0.0600 0.0000 C 0 0 0 0 0 0 2.4700 -0.5400 0.0000 C 0 0 0 0 0 0 4.1800 1.5200 0.0000 O 0 0 0 0 0 0 5.0400 1.0100 0.0000 C 0 0 0 0 0 0 5.0400 -0.0100 0.0000 C 0 0 0 0 0 0 2.4800 2.4200 0.0000 O 0 0 0 0 0 0 3.4100 2.8800 0.0000 C 0 0 0 0 0 0 4.2200 2.3100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 8 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 1 0 4 6 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 15 22 1 0 16 17 2 0 16 19 1 0 17 18 1 0 19 20 1 0 20 21 1 0 22 23 1 0 23 24 1 0 M END > (1505) ST033825 > (1505) C18H25N3O3 > (1505) 331.414916992188 > (1505) > (1505) 19 > (1505) A > (1505) 10 > (1505) MyriaScreenII > (1505) http://myriascreen.com/ > (1505) c1(c(nn(c1)C)C)CNC(=O)Cc1cc(OCC)c(cc1)OCC > (1505) 2-(3,4-diethoxyphenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide > (1505) 6 > (1505) 4 > (1505) 8 > (1505) -4.57890605926514 > (1505) 3.66569042205811 > (1505) 3 > (1505) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -4.4200 -1.0000 0.0000 C 0 0 0 0 0 0 -5.3000 -0.5200 0.0000 C 0 0 0 0 0 0 -6.0200 -1.1800 0.0000 O 0 0 0 0 0 0 -5.6400 -2.0500 0.0000 C 0 0 0 0 0 0 -4.6400 -1.9500 0.0000 O 0 0 0 0 0 0 -5.3100 0.4800 0.0000 C 0 0 0 0 0 0 -4.4400 1.0000 0.0000 C 0 0 0 0 0 0 -3.5600 0.5100 0.0000 C 0 0 0 0 0 0 -3.5600 -0.5100 0.0000 C 0 0 0 0 0 0 -2.6900 1.0300 0.0000 C 0 0 0 0 0 0 -1.8200 0.5300 0.0000 N 0 0 0 0 0 0 -0.9500 1.0300 0.0000 C 0 0 0 0 0 0 -0.9500 2.0500 0.0000 O 0 0 0 0 0 0 -0.0700 0.5400 0.0000 C 0 0 0 0 0 0 0.7900 1.0600 0.0000 C 0 0 0 0 0 0 1.6500 0.5400 0.0000 C 0 0 0 0 0 0 2.5100 1.0400 0.0000 O 0 0 0 0 0 0 3.3800 0.5400 0.0000 C 0 0 0 0 0 0 3.4000 -0.4500 0.0000 C 0 0 0 0 0 0 4.2700 -0.9400 0.0000 C 0 0 0 0 0 0 5.1300 -0.4500 0.0000 C 0 0 0 0 0 0 5.1200 0.5500 0.0000 C 0 0 0 0 0 0 4.2500 1.0400 0.0000 C 0 0 0 0 0 0 6.0200 -0.9300 0.0000 Cl 0 0 0 0 0 0 2.5200 -0.9700 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 25 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (1506) ST033833 > (1506) C18H17Cl2NO4 > (1506) 382.242706298828 > (1506) > (1506) 19 > (1506) B > (1506) 10 > (1506) MyriaScreenII > (1506) http://myriascreen.com/ > (1506) c12c(OCO1)ccc(c2)CNC(=O)CCCOc1c(cc(cc1)Cl)Cl > (1506) N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)-4-(2,4-dichlorophenoxy)butanamide > (1506) 5 > (1506) 4 > (1506) 7 > (1506) -4.63776445388794 > (1506) 3.77095413208008 > (1506) 4 > (1506) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 2.0300 -3.1700 0.0000 C 0 0 0 0 0 0 1.0800 -2.8300 0.0000 C 0 0 0 0 0 0 0.8800 -1.8900 0.0000 C 0 0 0 0 0 0 1.6300 -1.2000 0.0000 C 0 0 0 0 0 0 1.4300 -0.2600 0.0000 C 0 0 0 0 0 0 0.4600 0.0800 0.0000 C 0 0 0 0 0 0 0.1400 1.0300 0.0000 C 0 0 0 0 0 0 0.7100 1.8900 0.0000 O 0 0 0 0 0 0 -0.8600 0.9800 0.0000 N 0 0 0 0 0 0 -1.1400 0.0400 0.0000 C 0 0 0 0 0 0 -2.0900 -0.3000 0.0000 O 0 0 0 0 0 0 -0.3100 -0.5200 0.0000 S 0 0 0 0 0 0 -1.6000 1.6700 0.0000 C 0 0 0 0 0 0 -2.4600 1.1600 0.0000 C 0 0 0 0 0 0 -3.3400 1.6300 0.0000 C 0 0 0 0 0 0 -3.3400 2.6100 0.0000 C 0 0 0 0 0 0 -2.4900 3.1700 0.0000 C 0 0 0 0 0 0 -1.6300 2.6600 0.0000 C 0 0 0 0 0 0 -4.2600 3.0800 0.0000 Cl 0 0 0 0 0 0 2.5700 -1.5400 0.0000 C 0 0 0 0 0 0 2.7700 -2.4800 0.0000 C 0 0 0 0 0 0 3.3100 -0.8600 0.0000 N 0 0 0 0 0 0 3.1100 0.1300 0.0000 O 0 0 0 0 0 0 4.2600 -1.1600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 21 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 20 1 0 5 6 2 0 6 7 1 0 6 12 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 13 1 0 10 11 2 0 10 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 20 21 2 0 20 22 1 0 22 23 2 0 22 24 1 0 M CHG 2 22 1 24 -1 M END > (1507) ST033978 > (1507) C16H9ClN2O4S > (1507) 360.777252197266 > (1507) > (1507) 19 > (1507) C > (1507) 10 > (1507) MyriaScreenII > (1507) http://myriascreen.com/ > (1507) c1ccc(c([N+]([O-])=O)c1)/C=C1\C(N(C(S1)=O)c1ccc(cc1)Cl)=O > (1507) 3-(4-chlorophenyl)-5-[(2-nitrophenyl)methylene]-1,3-thiazolidine-2,4-dione > (1507) 6 > (1507) 4 > (1507) 1 > (1507) -4.41755199432373 > (1507) 3.07121849060059 > (1507) 4 > (1507) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 -3.8200 -0.4900 0.0000 C 0 0 0 0 0 0 -3.8200 0.5200 0.0000 C 0 0 0 0 0 0 -2.9500 1.0000 0.0000 C 0 0 0 0 0 0 -2.0800 0.5200 0.0000 C 0 0 0 0 0 0 -1.2100 1.0000 0.0000 C 0 0 0 0 0 0 -1.2100 2.0100 0.0000 O 0 0 0 0 0 0 -0.3500 0.5200 0.0000 N 0 0 0 0 0 0 -0.3500 -0.4900 0.0000 C 0 0 0 0 0 0 0.5600 -0.9800 0.0000 C 0 0 0 0 0 0 0.6200 -1.9700 0.0000 C 0 0 0 0 0 0 1.5100 -2.4300 0.0000 C 0 0 0 0 0 0 2.3500 -1.8700 0.0000 C 0 0 0 0 0 0 2.3100 -0.8600 0.0000 C 0 0 0 0 0 0 1.4000 -0.4200 0.0000 C 0 0 0 0 0 0 3.1000 -2.5200 0.0000 O 0 0 0 0 0 0 2.7100 -3.4700 0.0000 C 0 0 0 0 0 0 1.7500 -3.3700 0.0000 O 0 0 0 0 0 0 -1.2100 -0.9800 0.0000 N 0 0 0 0 0 0 -2.0800 -0.4900 0.0000 C 0 0 0 0 0 0 -2.9500 -0.9800 0.0000 C 0 0 0 0 0 0 0.5600 1.0000 0.0000 C 0 0 0 0 0 0 1.4200 0.5200 0.0000 C 0 0 0 0 0 0 2.2900 1.0000 0.0000 C 0 0 0 0 0 0 3.1400 0.5000 0.0000 C 0 0 0 0 0 0 2.2900 2.0100 0.0000 C 0 0 0 0 0 0 3.1600 2.5000 0.0000 C 0 0 0 0 0 0 1.4200 2.5000 0.0000 C 0 0 0 0 0 0 0.5600 2.0100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 20 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 19 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 21 1 0 8 9 1 0 8 18 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 17 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 16 17 1 0 18 19 1 0 19 20 2 0 21 22 1 0 21 28 2 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 M END > (1508) ST033984 > (1508) C23H20N2O3 > (1508) 372.423492431641 > (1508) > (1508) 19 > (1508) D > (1508) 10 > (1508) MyriaScreenII > (1508) http://myriascreen.com/ > (1508) c1cc2NC(N(C(c2cc1)=O)c1cc(C)c(cc1)C)c1cc2OCOc2cc1 > (1508) 2-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-3-(3,4-dimethylphenyl)-1,2,3-trihydroquin azolin-4-one > (1508) 5 > (1508) 4 > (1508) 1 > (1508) -5.05937910079956 > (1508) 4.54187536239624 > (1508) 3 > (1508) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 -7.0400 -1.5900 0.0000 C 0 0 0 0 0 0 -6.9500 -0.6200 0.0000 C 0 0 0 0 0 0 -6.0300 -0.1700 0.0000 C 0 0 0 0 0 0 -5.2100 -0.7500 0.0000 C 0 0 0 0 0 0 -4.3200 -0.3500 0.0000 C 0 0 0 0 0 0 -4.2400 0.6600 0.0000 N 0 0 0 0 0 0 -3.3800 1.1500 0.0000 C 0 0 0 0 0 0 -2.4900 0.6600 0.0000 C 0 0 0 0 0 0 -2.4900 -0.3500 0.0000 C 0 0 0 0 0 0 -1.6400 -0.8400 0.0000 C 0 0 0 0 0 0 -0.7800 -0.3500 0.0000 C 0 0 0 0 0 0 0.1100 -0.8400 0.0000 C 0 0 0 0 0 0 0.9900 -0.3500 0.0000 N 0 0 0 0 0 0 1.8400 -0.8400 0.0000 C 0 0 0 0 0 0 2.7000 -0.3500 0.0000 C 0 0 0 0 0 0 3.5600 -0.8400 0.0000 O 0 0 0 0 0 0 4.4400 -0.3500 0.0000 C 0 0 0 0 0 0 4.4400 0.6600 0.0000 C 0 0 0 0 0 0 5.3000 1.1500 0.0000 C 0 0 0 0 0 0 6.1600 0.6600 0.0000 C 0 0 0 0 0 0 6.1600 -0.3500 0.0000 C 0 0 0 0 0 0 5.3000 -0.8400 0.0000 C 0 0 0 0 0 0 7.0400 1.1500 0.0000 C 0 0 0 0 0 0 5.3000 2.1700 0.0000 C 0 0 0 0 0 0 0.1100 -1.8600 0.0000 O 0 0 0 0 0 0 -0.7800 0.6600 0.0000 C 0 0 0 0 0 0 -1.6400 1.1500 0.0000 C 0 0 0 0 0 0 -3.5800 2.1200 0.0000 S 0 0 0 0 0 0 -4.5600 2.2100 0.0000 C 0 0 0 0 0 0 -4.9700 1.3300 0.0000 C 0 0 0 0 0 0 -5.9800 1.2000 0.0000 O 0 0 0 0 0 0 -5.3000 -1.7700 0.0000 C 0 0 0 0 0 0 -6.1800 -2.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 33 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 32 2 0 5 6 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 28 1 0 8 9 2 0 8 27 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 26 1 0 12 13 1 0 12 25 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 19 24 1 0 20 21 2 0 20 23 1 0 21 22 1 0 26 27 2 0 28 29 1 0 29 30 1 0 30 31 2 0 32 33 1 0 M END > (1509) ST033994 > (1509) C27H28N2O3S > (1509) 460.596984863281 > (1509) > (1509) 19 > (1509) E > (1509) 10 > (1509) MyriaScreenII > (1509) http://myriascreen.com/ > (1509) c1ccc(CN2C(SCC2=O)c2ccc(C(=O)NCCOc3cc(C)c(cc3)C)cc2)cc1 > (1509) N-[2-(3,4-dimethylphenoxy)ethyl]{4-[4-oxo-3-benzyl(1,3-thiazolidin-2-yl)]pheny l}carboxamide > (1509) 5 > (1509) 3 > (1509) 5 > (1509) -6.19221067428589 > (1509) 6.67806816101074 > (1509) 3 > (1509) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -3.8900 0.0200 0.0000 C 0 0 0 0 0 0 -3.8900 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 1.5100 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5100 0.0000 C 0 0 0 0 0 0 -1.3000 2.5000 0.0000 O 0 0 0 0 0 0 -0.4400 1.0000 0.0000 N 0 0 0 0 0 0 -0.4400 0.0200 0.0000 C 0 0 0 0 0 0 0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 1.2900 -0.0100 0.0000 C 0 0 0 0 0 0 2.1600 -0.5200 0.0000 C 0 0 0 0 0 0 2.1200 -1.5300 0.0000 C 0 0 0 0 0 0 1.2600 -2.0000 0.0000 C 0 0 0 0 0 0 0.4000 -1.4900 0.0000 C 0 0 0 0 0 0 3.0000 -2.0500 0.0000 N 0 0 0 0 0 0 3.8700 -1.5800 0.0000 O 0 0 0 0 0 0 2.9900 -3.0700 0.0000 O 0 0 0 0 0 0 -1.3000 -0.4900 0.0000 N 0 0 0 0 0 0 -2.1700 0.0200 0.0000 C 0 0 0 0 0 0 -3.0300 -0.4900 0.0000 C 0 0 0 0 0 0 0.4200 1.5100 0.0000 C 0 0 0 0 0 0 1.2900 1.0400 0.0000 C 0 0 0 0 0 0 2.1500 1.5600 0.0000 C 0 0 0 0 0 0 2.1200 2.5600 0.0000 C 0 0 0 0 0 0 2.9900 3.0900 0.0000 C 0 0 0 0 0 0 1.2500 3.0300 0.0000 C 0 0 0 0 0 0 0.3900 2.5200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 7 1 0 7 8 1 0 7 21 1 0 8 9 1 0 8 18 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 2 0 15 17 1 0 18 19 1 0 19 20 1 0 21 22 1 0 21 27 2 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 M CHG 2 15 1 17 -1 M END > (1510) ST033997 > (1510) C21H17N3O3 > (1510) 359.384399414063 > (1510) > (1510) 19 > (1510) F > (1510) 10 > (1510) MyriaScreenII > (1510) http://myriascreen.com/ > (1510) c1cc2NC(N(C(c2cc1)=O)c1ccc(cc1)C)c1ccc([N+]([O-])=O)cc1 > (1510) 3-(4-methylphenyl)-2-(4-nitrophenyl)-1,2,3-trihydroquinazolin-4-one > (1510) 6 > (1510) 4 > (1510) 0 > (1510) -4.99091863632202 > (1510) 4.62454843521118 > (1510) 3 > (1510) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.9400 -3.9600 0.0000 C 0 0 0 0 0 0 -3.8700 -3.5200 0.0000 C 0 0 0 0 0 0 -3.9600 -2.5700 0.0000 C 0 0 0 0 0 0 -3.1600 -1.9400 0.0000 C 0 0 0 0 0 0 -2.2400 -2.3700 0.0000 C 0 0 0 0 0 0 -2.1400 -3.3300 0.0000 C 0 0 0 0 0 0 -1.4400 -1.7500 0.0000 N 0 0 0 0 0 0 -0.4400 -1.9400 0.0000 C 0 0 0 0 0 0 0.0400 -1.0800 0.0000 C 0 0 0 0 0 0 -0.6400 -0.3600 0.0000 C 0 0 0 0 0 0 -1.5300 -0.7900 0.0000 C 0 0 0 0 0 0 -0.3500 0.6000 0.0000 C 0 0 0 0 0 0 -1.0200 1.3200 0.0000 O 0 0 0 0 0 0 0.6100 0.7900 0.0000 N 0 0 0 0 0 0 0.9000 1.7500 0.0000 C 0 0 0 0 0 0 1.9200 2.0300 0.0000 C 0 0 0 0 0 0 2.6500 1.3200 0.0000 C 0 0 0 0 0 0 3.6100 1.5600 0.0000 C 0 0 0 0 0 0 3.8700 2.5200 0.0000 C 0 0 0 0 0 0 3.1600 3.2300 0.0000 C 0 0 0 0 0 0 2.1800 3.0000 0.0000 C 0 0 0 0 0 0 3.6100 4.1000 0.0000 O 0 0 0 0 0 0 4.5700 3.9600 0.0000 C 0 0 0 0 0 0 4.7300 3.0000 0.0000 O 0 0 0 0 0 0 -0.0300 -2.9000 0.0000 O 0 0 0 0 0 0 -4.7300 -4.1000 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 26 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 25 2 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 M END > (1511) ST033998 > (1511) C19H17FN2O4 > (1511) 356.353454589844 > (1511) > (1511) 19 > (1511) G > (1511) 10 > (1511) MyriaScreenII > (1511) http://myriascreen.com/ > (1511) c1c(F)ccc(N2C(CC(C2)C(NCc2cc3OCOc3cc2)=O)=O)c1 > (1511) N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)[1-(4-fluorophenyl)-5-oxopyrrolidin- 3-yl]carboxamide > (1511) 6 > (1511) 4 > (1511) 3 > (1511) -4.28460121154785 > (1511) 2.70322203636169 > (1511) 4 > (1511) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -4.2500 -2.9200 0.0000 C 0 0 0 0 0 0 -4.5200 -1.9900 0.0000 C 0 0 0 0 0 0 -3.8100 -1.2600 0.0000 C 0 0 0 0 0 0 -2.8400 -1.5300 0.0000 C 0 0 0 0 0 0 -2.5700 -2.5200 0.0000 C 0 0 0 0 0 0 -3.2800 -3.2500 0.0000 C 0 0 0 0 0 0 -2.1300 -0.8600 0.0000 S 0 0 0 0 0 0 -1.4200 -1.5900 0.0000 O 0 0 0 0 0 0 -2.8400 -0.1300 0.0000 O 0 0 0 0 0 0 -1.3800 -0.1300 0.0000 N 0 0 0 0 0 0 -0.4500 -0.4000 0.0000 C 0 0 0 0 0 0 0.3100 0.2700 0.0000 C 0 0 0 0 0 0 0.0400 1.2600 0.0000 O 0 0 0 0 0 0 1.2400 0.0000 0.0000 N 0 0 0 0 0 0 1.9900 0.7300 0.0000 C 0 0 0 0 0 0 2.9200 0.4700 0.0000 C 0 0 0 0 0 0 3.4100 -0.4000 0.0000 C 0 0 0 0 0 0 4.3800 -0.2600 0.0000 C 0 0 0 0 0 0 4.5200 0.6700 0.0000 C 0 0 0 0 0 0 3.6300 1.1300 0.0000 O 0 0 0 0 0 0 -1.6400 0.8600 0.0000 C 0 0 0 0 0 0 -0.9800 1.5900 0.0000 C 0 0 0 0 0 0 -1.2400 2.5200 0.0000 C 0 0 0 0 0 0 -0.5400 3.2500 0.0000 C 0 0 0 0 0 0 -2.2200 2.7900 0.0000 C 0 0 0 0 0 0 -2.9300 2.0600 0.0000 C 0 0 0 0 0 0 -2.6200 1.1300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 10 21 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 20 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 21 27 2 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 M END > (1512) ST034010 > (1512) C20H24N2O4S > (1512) 388.487640380859 > (1512) > (1512) 19 > (1512) H > (1512) 10 > (1512) MyriaScreenII > (1512) http://myriascreen.com/ > (1512) c1ccc(S(N(CC(NCC2OCCC2)=O)c2cc(C)ccc2)(=O)=O)cc1 > (1512) 2-[(3-methylphenyl)(phenylsulfonyl)amino]-N-(oxolan-2-ylmethyl)acetamide > (1512) 6 > (1512) 4 > (1512) 4 > (1512) -4.69986057281494 > (1512) 3.1034197807312 > (1512) 4 > (1512) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 6.0700 -0.9600 0.0000 C 0 0 0 0 0 0 5.1900 -1.4800 0.0000 O 0 0 0 0 0 0 4.3000 -0.9600 0.0000 C 0 0 0 0 0 0 3.4500 -1.4400 0.0000 C 0 0 0 0 0 0 2.6000 -0.9600 0.0000 C 0 0 0 0 0 0 2.6000 0.0400 0.0000 C 0 0 0 0 0 0 3.4500 0.5600 0.0000 C 0 0 0 0 0 0 4.3000 0.0400 0.0000 C 0 0 0 0 0 0 1.7500 0.5600 0.0000 N 0 0 0 0 0 0 0.8900 0.0400 0.0000 C 0 0 0 0 0 0 0.8900 -0.9600 0.0000 C 0 0 0 0 0 0 0.0400 -1.4400 0.0000 N 0 0 0 0 0 0 -0.8400 -0.9200 0.0000 C 0 0 0 0 0 0 -1.7200 -1.4400 0.0000 C 0 0 0 0 0 0 -2.6000 -0.9200 0.0000 N 0 0 0 0 0 0 -3.4500 -1.4000 0.0000 C 0 0 0 0 0 0 -4.3000 -0.9200 0.0000 C 0 0 0 0 0 0 -4.3000 0.0800 0.0000 N 0 0 0 0 0 0 -3.4500 0.5600 0.0000 C 0 0 0 0 0 0 -2.6000 0.0800 0.0000 C 0 0 0 0 0 0 -5.1900 0.6000 0.0000 S 0 0 0 0 0 0 -6.0700 1.1200 0.0000 C 0 0 0 0 0 0 -5.6900 -0.2800 0.0000 O 0 0 0 0 0 0 -4.6500 1.4800 0.0000 O 0 0 0 0 0 0 1.7500 -1.4400 0.0000 O 0 0 0 0 0 0 0.0400 0.5600 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 10 11 1 0 10 26 2 0 11 12 1 0 11 25 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 22 1 0 21 23 2 0 21 24 2 0 M END > (1513) ST034027 > (1513) C16H24N4O5S > (1513) 384.456512451172 > (1513) > (1513) 19 > (1513) A > (1513) 11 > (1513) MyriaScreenII > (1513) http://myriascreen.com/ > (1513) COc1ccc(NC(C(NCCN2CCN(S(=O)(=O)C)CC2)=O)=O)cc1 > (1513) N-(4-methoxyphenyl)-N'-{2-[4-(methylsulfonyl)piperazinyl]ethyl}ethane-1,2-diam ide > (1513) 9 > (1513) 4 > (1513) 3 > (1513) -3.38673639297485 > (1513) -0.524874210357666 > (1513) 5 > (1513) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 3.8600 -2.0800 0.0000 C 0 0 0 0 0 0 3.8800 -1.0700 0.0000 C 0 0 0 0 0 0 4.7500 -0.5800 0.0000 C 0 0 0 0 0 0 4.7800 0.4300 0.0000 C 0 0 0 0 0 0 3.9200 0.9300 0.0000 C 0 0 0 0 0 0 3.0400 0.4600 0.0000 C 0 0 0 0 0 0 3.0200 -0.5500 0.0000 C 0 0 0 0 0 0 2.1800 0.9600 0.0000 N 0 0 0 0 0 0 1.3100 0.4700 0.0000 C 0 0 0 0 0 0 0.4400 0.9900 0.0000 C 0 0 0 0 0 0 -0.4200 0.5000 0.0000 N 0 0 0 0 0 0 -1.2800 1.0000 0.0000 C 0 0 0 0 0 0 -2.1600 0.5100 0.0000 C 0 0 0 0 0 0 -3.0200 1.0000 0.0000 C 0 0 0 0 0 0 -3.0200 2.0000 0.0000 C 0 0 0 0 0 0 -2.1600 2.4900 0.0000 C 0 0 0 0 0 0 -1.2800 2.0000 0.0000 C 0 0 0 0 0 0 -3.8900 2.4900 0.0000 F 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 S 0 0 0 0 0 0 -1.3100 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.4900 0.0000 C 0 0 0 0 0 0 -3.0300 -0.9700 0.0000 C 0 0 0 0 0 0 -3.0500 -1.9900 0.0000 C 0 0 0 0 0 0 -2.1900 -2.4900 0.0000 C 0 0 0 0 0 0 -1.3100 -2.0000 0.0000 C 0 0 0 0 0 0 -3.9300 -2.4700 0.0000 O 0 0 0 0 0 0 -4.7800 -1.9600 0.0000 C 0 0 0 0 0 0 -4.7700 -0.9500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.4600 0.0000 O 0 0 0 0 0 0 0.5500 -0.5000 0.0000 O 0 0 0 0 0 0 0.0500 -1.3500 0.0000 O 0 0 0 0 0 0 1.2900 -0.5400 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 9 32 2 0 10 11 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 19 20 1 0 19 30 2 0 19 31 2 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 22 29 1 0 23 24 1 0 23 26 1 0 24 25 2 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > (1514) ST034044 > (1514) C23H21FN2O5S > (1514) 456.49462890625 > (1514) > (1514) 19 > (1514) B > (1514) 11 > (1514) MyriaScreenII > (1514) http://myriascreen.com/ > (1514) Cc1cc(NC(CN(S(c2cc3OCCOc3cc2)(=O)=O)c2ccc(cc2)F)=O)ccc1 > (1514) 2-[(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylsulfonyl)(4-fluorophenyl)amino]-N-(3-meth ylphenyl)acetamide > (1514) 7 > (1514) 4 > (1514) 3 > (1514) -5.12760734558105 > (1514) 3.99689269065857 > (1514) 5 > (1514) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -4.2200 1.3500 0.0000 C 0 0 0 0 0 0 -3.6200 0.5500 0.0000 C 0 0 0 0 0 0 -2.6100 0.7100 0.0000 C 0 0 0 0 0 0 -2.2500 1.6400 0.0000 C 0 0 0 0 0 0 -1.2700 1.8000 0.0000 C 0 0 0 0 0 0 -0.8600 2.7300 0.0000 N 0 0 0 0 0 0 0.1200 2.6000 0.0000 N 0 0 0 0 0 0 0.3300 1.6400 0.0000 C 0 0 0 0 0 0 1.0800 0.9600 0.0000 S 0 0 0 0 0 0 0.6700 0.0700 0.0000 C 0 0 0 0 0 0 -0.3100 0.1700 0.0000 C 0 0 0 0 0 0 -0.9700 -0.6000 0.0000 O 0 0 0 0 0 0 -0.5200 1.1200 0.0000 N 0 0 0 0 0 0 1.1900 -0.7900 0.0000 C 0 0 0 0 0 0 2.2100 -0.7900 0.0000 C 0 0 0 0 0 0 2.7000 -1.6600 0.0000 C 0 0 0 0 0 0 3.7200 -1.6600 0.0000 C 0 0 0 0 0 0 4.2200 -0.7900 0.0000 C 0 0 0 0 0 0 3.7000 0.1000 0.0000 C 0 0 0 0 0 0 2.7000 0.1000 0.0000 C 0 0 0 0 0 0 4.1800 0.9700 0.0000 O 0 0 0 0 0 0 3.6700 1.8200 0.0000 C 0 0 0 0 0 0 2.1900 -2.5000 0.0000 O 0 0 0 0 0 0 2.6600 -3.3700 0.0000 C 0 0 0 0 0 0 -2.8700 2.4000 0.0000 C 0 0 0 0 0 0 -3.8500 2.2500 0.0000 C 0 0 0 0 0 0 -2.5000 3.3700 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 26 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 25 1 0 5 6 2 0 5 13 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 2 0 11 13 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 16 23 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 1 0 23 24 1 0 25 26 2 0 25 27 1 0 M END > (1515) ST034046 > (1515) C19H14ClN3O3S > (1515) 399.857269287109 > (1515) > (1515) 19 > (1515) C > (1515) 11 > (1515) MyriaScreenII > (1515) http://myriascreen.com/ > (1515) c1ccc(c2n3c(nn2)sc(/c3=O)=C\c2c(ccc(c2)OC)OC)c(Cl)c1 > (1515) 6-[(2,5-dimethoxyphenyl)methylene]-3-(2-chlorophenyl)-1,3-thiazolidino[2,3-c]1 ,2,4-triazol-5-one > (1515) 6 > (1515) 4 > (1515) 4 > (1515) -4.90847682952881 > (1515) 3.87757349014282 > (1515) 3 > (1515) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -5.0700 2.4800 0.0000 C 0 0 0 0 0 0 -4.0800 2.4800 0.0000 O 0 0 0 0 0 0 -3.5800 1.6200 0.0000 C 0 0 0 0 0 0 -2.5800 1.6200 0.0000 C 0 0 0 0 0 0 -2.0800 0.7800 0.0000 C 0 0 0 0 0 0 -2.5800 -0.0900 0.0000 C 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 C 0 0 0 0 0 0 -2.3900 -1.8900 0.0000 S 0 0 0 0 0 0 -1.5700 -2.4800 0.0000 C 0 0 0 0 0 0 -0.7600 -1.8900 0.0000 C 0 0 0 0 0 0 0.2000 -2.2300 0.0000 O 0 0 0 0 0 0 -1.0800 -0.9600 0.0000 N 0 0 0 0 0 0 -0.4800 -0.1500 0.0000 C 0 0 0 0 0 0 0.5100 -0.2600 0.0000 C 0 0 0 0 0 0 1.1100 0.5500 0.0000 O 0 0 0 0 0 0 2.0900 0.4400 0.0000 C 0 0 0 0 0 0 2.5000 -0.4900 0.0000 C 0 0 0 0 0 0 3.4800 -0.6000 0.0000 C 0 0 0 0 0 0 4.0800 0.2200 0.0000 C 0 0 0 0 0 0 3.6900 1.1400 0.0000 C 0 0 0 0 0 0 2.6900 1.2600 0.0000 C 0 0 0 0 0 0 5.0700 0.1000 0.0000 Cl 0 0 0 0 0 0 -3.5800 -0.0900 0.0000 C 0 0 0 0 0 0 -4.0800 0.7800 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 24 2 0 4 5 2 0 5 6 1 0 6 7 1 0 6 23 2 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 23 24 1 0 M END > (1516) ST034048 > (1516) C18H18ClNO3S > (1516) 363.864562988281 > (1516) > (1516) 19 > (1516) D > (1516) 11 > (1516) MyriaScreenII > (1516) http://myriascreen.com/ > (1516) COc1ccc(C2N(C(CS2)=O)CCOc2ccc(cc2)Cl)cc1 > (1516) 3-[2-(4-chlorophenoxy)ethyl]-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one > (1516) 4 > (1516) 4 > (1516) 3 > (1516) -5.1042537689209 > (1516) 4.93827819824219 > (1516) 3 > (1516) 0 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 -0.5400 -0.0300 0.0000 C 0 0 0 0 0 0 -1.1900 0.7000 0.0000 C 0 0 0 0 0 0 -0.9500 1.7000 0.0000 O 0 0 0 0 0 0 -2.1100 0.3100 0.0000 N 0 0 0 0 0 0 -2.9500 0.8700 0.0000 C 0 0 0 0 0 0 -3.8300 0.4100 0.0000 C 0 0 0 0 0 0 -4.6700 0.9600 0.0000 C 0 0 0 0 0 0 -4.6100 1.9600 0.0000 C 0 0 0 0 0 0 -3.7300 2.4300 0.0000 C 0 0 0 0 0 0 -2.8800 1.8800 0.0000 C 0 0 0 0 0 0 -2.0100 -0.6700 0.0000 N 0 0 0 0 0 0 -1.0400 -0.8900 0.0000 C 0 0 0 0 0 0 -0.6400 -1.8100 0.0000 O 0 0 0 0 0 0 -2.7400 -1.3500 0.0000 C 0 0 0 0 0 0 -2.4900 -2.3100 0.0000 C 0 0 0 0 0 0 -3.2200 -2.9900 0.0000 C 0 0 0 0 0 0 -4.1700 -2.7200 0.0000 C 0 0 0 0 0 0 -4.4000 -1.7300 0.0000 C 0 0 0 0 0 0 -3.6800 -1.0500 0.0000 C 0 0 0 0 0 0 0.3100 -0.5300 0.0000 C 0 0 0 0 0 0 1.1900 -0.0100 0.0000 C 0 0 0 0 0 0 2.0500 -0.5200 0.0000 C 0 0 0 0 0 0 2.9100 -0.0300 0.0000 C 0 0 0 0 0 0 2.9100 0.9600 0.0000 C 0 0 0 0 0 0 2.0500 1.4800 0.0000 C 0 0 0 0 0 0 1.1900 0.9700 0.0000 C 0 0 0 0 0 0 3.7800 -0.5200 0.0000 N 0 0 0 0 0 0 3.8200 -1.5300 0.0000 O 0 0 0 0 0 0 4.6400 -0.0100 0.0000 O 0 0 0 0 0 0 0.3300 0.4600 0.0000 C 0 0 0 0 0 0 0.3300 1.4700 0.0000 C 0 0 0 0 0 0 1.1900 1.9800 0.0000 C 0 0 0 0 0 0 1.1900 2.9900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 20 1 0 1 30 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 23 27 1 0 24 25 1 0 25 26 2 0 27 28 2 0 27 29 1 0 30 31 1 0 31 32 1 0 32 33 1 0 M CHG 2 27 1 29 -1 M END > (1517) ST034050 > (1517) C26H25N3O4 > (1517) 443.502319335938 > (1517) > (1517) 19 > (1517) E > (1517) 11 > (1517) MyriaScreenII > (1517) http://myriascreen.com/ > (1517) C1(C(N(c2ccccc2)N(C1=O)c1ccccc1)=O)(Cc1cc([N+]([O-])=O)ccc1)CCCC > (1517) 4-butyl-4-[(3-nitrophenyl)methyl]-1,2-diphenyl-1,2-diazolidine-3,5-dione > (1517) 7 > (1517) 3 > (1517) 5 > (1517) -6.01473236083984 > (1517) 6.31293106079102 > (1517) 4 > (1517) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -1.7100 0.8500 0.0000 C 0 0 0 0 0 0 -0.7200 0.8500 0.0000 S 0 0 0 0 0 0 -0.2100 -0.0200 0.0000 C 0 0 0 0 0 0 -0.7200 -0.8900 0.0000 C 0 0 0 0 0 0 0.7800 -0.0200 0.0000 C 0 0 0 0 0 0 1.2600 0.8500 0.0000 O 0 0 0 0 0 0 1.2900 -0.8900 0.0000 N 0 0 0 0 0 0 2.2800 -0.8400 0.0000 C 0 0 0 0 0 0 2.7900 0.0300 0.0000 C 0 0 0 0 0 0 3.7800 0.0300 0.0000 C 0 0 0 0 0 0 4.2600 -0.8400 0.0000 C 0 0 0 0 0 0 3.8200 -1.7100 0.0000 C 0 0 0 0 0 0 2.7900 -1.7100 0.0000 C 0 0 0 0 0 0 5.2800 -0.8900 0.0000 O 0 0 0 0 0 0 5.7600 -1.7600 0.0000 C 0 0 0 0 0 0 6.7500 -1.8100 0.0000 C 0 0 0 0 0 0 -2.2900 0.0300 0.0000 S 0 0 0 0 0 0 -3.2800 0.3400 0.0000 C 0 0 0 0 0 0 -3.2800 1.3100 0.0000 C 0 0 0 0 0 0 -4.1300 1.8100 0.0000 C 0 0 0 0 0 0 -4.9800 1.3100 0.0000 C 0 0 0 0 0 0 -4.9800 0.3400 0.0000 C 0 0 0 0 0 0 -4.1300 -0.1700 0.0000 C 0 0 0 0 0 0 -5.9000 -0.1300 0.0000 N 0 0 0 0 0 0 -5.9700 -1.1500 0.0000 O 0 0 0 0 0 0 -6.7500 0.3900 0.0000 O 0 0 0 0 0 0 -2.2900 1.6100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 27 2 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 27 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 24 26 1 0 M CHG 2 24 1 26 -1 M END > (1518) ST034064 > (1518) C18H17N3O4S2 > (1518) 403.482788085938 > (1518) > (1518) 19 > (1518) F > (1518) 11 > (1518) MyriaScreenII > (1518) http://myriascreen.com/ > (1518) c1(nc2ccc([N+]([O-])=O)cc2s1)SC(C(Nc1ccc(cc1)OCC)=O)C > (1518) N-(4-ethoxyphenyl)-2-(6-nitrobenzothiazol-2-ylthio)propanamide > (1518) 7 > (1518) 4 > (1518) 4 > (1518) -5.01358652114868 > (1518) 4.45526075363159 > (1518) 4 > (1518) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -3.0400 4.7200 0.0000 C 0 0 0 0 0 0 -2.0500 4.8100 0.0000 O 0 0 0 0 0 0 -1.5000 3.9400 0.0000 C 0 0 0 0 0 0 -0.4800 4.0100 0.0000 C 0 0 0 0 0 0 0.0600 3.1700 0.0000 C 0 0 0 0 0 0 -0.4100 2.2300 0.0000 C 0 0 0 0 0 0 -1.3900 2.2100 0.0000 C 0 0 0 0 0 0 -1.9300 3.0600 0.0000 C 0 0 0 0 0 0 0.1700 1.3700 0.0000 N 0 0 0 0 0 0 -0.2800 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 -0.1900 0.0000 C 0 0 0 0 0 0 1.3000 0.2200 0.0000 C 0 0 0 0 0 0 2.1600 -0.3000 0.0000 C 0 0 0 0 0 0 3.0400 0.1900 0.0000 O 0 0 0 0 0 0 2.1600 -1.2800 0.0000 N 0 0 0 0 0 0 1.2600 -1.7800 0.0000 C 0 0 0 0 0 0 0.4200 -1.3200 0.0000 C 0 0 0 0 0 0 -0.4800 -1.8000 0.0000 C 0 0 0 0 0 0 -0.4100 -2.7900 0.0000 C 0 0 0 0 0 0 0.4700 -3.2700 0.0000 C 0 0 0 0 0 0 1.3000 -2.8000 0.0000 C 0 0 0 0 0 0 -1.2700 -3.2900 0.0000 N 0 0 0 0 0 0 -1.2700 -4.2900 0.0000 C 0 0 0 0 0 0 -0.3900 -4.8000 0.0000 C 0 0 0 0 0 0 -2.1100 -4.8100 0.0000 O 0 0 0 0 0 0 1.1500 1.1900 0.0000 C 0 0 0 0 0 0 -1.3000 0.3500 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 9 26 1 0 10 11 1 0 10 27 2 0 11 12 1 0 12 13 1 0 12 26 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 23 24 1 0 23 25 2 0 M END > (1519) ST034069 > (1519) C20H21N3O4 > (1519) 367.404571533203 > (1519) > (1519) 19 > (1519) G > (1519) 11 > (1519) MyriaScreenII > (1519) http://myriascreen.com/ > (1519) COc1ccc(N2C(CC(C2)C(Nc2ccc(NC(=O)C)cc2)=O)=O)cc1 > (1519) N-(4-{[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbonylamino}phenyl)acetamide > (1519) 7 > (1519) 4 > (1519) 1 > (1519) -4.16359949111938 > (1519) 1.99147880077362 > (1519) 4 > (1519) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.5100 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7400 -2.5100 0.0000 C 0 0 0 0 0 0 -1.7400 -3.5100 0.0000 C 0 0 0 0 0 0 -2.6100 -4.0100 0.0000 C 0 0 0 0 0 0 -3.4800 -3.5100 0.0000 C 0 0 0 0 0 0 -3.4800 -2.5100 0.0000 C 0 0 0 0 0 0 -2.6100 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -4.0100 0.0000 O 0 0 0 0 0 0 0.0000 -3.5100 0.0000 C 0 0 0 0 0 0 0.8900 -4.0500 0.0000 O 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5300 0.0000 C 0 0 0 0 0 0 -0.8700 1.0400 0.0000 C 0 0 0 0 0 0 -0.8700 2.0400 0.0000 C 0 0 0 0 0 0 0.0000 2.5400 0.0000 C 0 0 0 0 0 0 0.0000 3.5400 0.0000 C 0 0 0 0 0 0 -0.8700 4.0500 0.0000 O 0 0 0 0 0 0 -1.7400 3.5400 0.0000 C 0 0 0 0 0 0 0.8700 4.0500 0.0000 O 0 0 0 0 0 0 0.8700 2.0400 0.0000 C 0 0 0 0 0 0 0.8700 1.0400 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 1.7600 -2.5400 0.0000 N 0 0 0 0 0 0 2.6300 -2.0500 0.0000 C 0 0 0 0 0 0 3.4800 -2.6000 0.0000 C 0 0 0 0 0 0 2.6700 -1.2700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 10 1 0 1 25 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 10 11 2 0 12 13 2 0 13 14 1 0 13 24 1 0 14 15 1 0 14 23 2 0 15 16 2 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 1 0 18 21 2 0 19 20 1 0 22 23 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 2 0 M END > (1520) ST034075 > (1520) C21H15N3O5 > (1520) 389.367309570313 > (1520) > (1520) 19 > (1520) H > (1520) 11 > (1520) MyriaScreenII > (1520) http://myriascreen.com/ > (1520) c12c(nc(nc1NC(=O)C)c1ccc(C(=O)OC)cc1)c1ccccc1oc2=O > (1520) methyl 4-[4-(acetylamino)-5-oxochromeno[4,3-d]pyrimidin-2-yl]benzoate > (1520) 8 > (1520) 4 > (1520) 1 > (1520) -4.38207197189331 > (1520) 2.33831071853638 > (1520) 5 > (1520) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 2.9500 0.7500 0.0000 C 0 0 0 0 0 0 2.1000 1.2300 0.0000 C 0 0 0 0 0 0 1.2600 0.7300 0.0000 S 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 -0.4300 0.7400 0.0000 N 0 0 0 0 0 0 -1.2700 1.2200 0.0000 C 0 0 0 0 0 0 -1.2700 2.2000 0.0000 N 0 0 0 0 0 0 0.4200 2.2000 0.0000 N 0 0 0 0 0 0 -2.1200 0.7300 0.0000 C 0 0 0 0 0 0 -2.9600 1.2200 0.0000 C 0 0 0 0 0 0 -3.8100 0.7300 0.0000 C 0 0 0 0 0 0 -3.8100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 -0.7300 0.0000 C 0 0 0 0 0 0 -2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 -1.7100 0.0000 O 0 0 0 0 0 0 -3.7900 -2.2000 0.0000 C 0 0 0 0 0 0 -4.6500 -0.7300 0.0000 O 0 0 0 0 0 0 -5.5000 -0.2500 0.0000 C 0 0 0 0 0 0 -4.6500 1.2200 0.0000 O 0 0 0 0 0 0 -4.6600 2.2000 0.0000 C 0 0 0 0 0 0 -0.4400 -0.2400 0.0000 N 0 0 0 0 0 0 2.9600 -0.2300 0.0000 C 0 0 0 0 0 0 3.8100 -0.7100 0.0000 C 0 0 0 0 0 0 4.6500 -0.2100 0.0000 C 0 0 0 0 0 0 4.6400 0.7700 0.0000 C 0 0 0 0 0 0 3.7900 1.2400 0.0000 C 0 0 0 0 0 0 5.5000 -0.6900 0.0000 O 0 0 0 0 0 0 5.4900 -1.6700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 22 2 0 1 26 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 5 21 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 19 1 0 12 13 1 0 12 17 1 0 13 14 2 0 13 15 1 0 15 16 1 0 17 18 1 0 19 20 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 27 28 1 0 M END > (1521) L466255 > (1521) C19H22N4O4S > (1521) 402.474243164063 > (1521) > (1521) 20 > (1521) A > (1521) 2 > (1521) MyriaScreenII > (1521) http://myriascreen.com/ > (1521) c1(CSc2n(N)c(c3cc(OC)c(OC)c(OC)c3)nn2)ccc(cc1)OC > (1521) 3-[(4-methoxyphenyl)methylthio]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-4-yl amine > (1521) 8 > (1521) 4 > (1521) 4 > (1521) -4.88701009750366 > (1521) 4.15124082565308 > (1521) 4 > (1521) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 3.3600 -1.2200 0.0000 C 0 0 0 0 0 0 2.5200 -0.7300 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 S 0 0 0 0 0 0 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -1.2100 0.0000 N 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 -1.2100 0.0000 S 0 0 0 0 0 0 -2.5200 -0.7300 0.0000 C 0 0 0 0 0 0 -3.3600 -1.2100 0.0000 C 0 0 0 0 0 0 -4.2000 -0.7300 0.0000 C 0 0 0 0 0 0 -4.2000 0.2400 0.0000 C 0 0 0 0 0 0 -3.3600 0.7300 0.0000 C 0 0 0 0 0 0 -2.5200 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.7400 0.0000 C 0 0 0 0 0 0 0.8400 0.2500 0.0000 N 0 0 0 0 0 0 1.6800 0.7400 0.0000 C 0 0 0 0 0 0 1.6800 1.7000 0.0000 C 0 0 0 0 0 0 2.5100 2.1900 0.0000 C 0 0 0 0 0 0 -0.0100 1.7100 0.0000 O 0 0 0 0 0 0 3.3600 -2.1900 0.0000 O 0 0 0 0 0 0 4.2000 -0.7300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 21 2 0 1 22 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 6 7 1 0 6 14 2 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 1 0 17 18 1 0 18 19 2 0 M END > (1522) L466581 > (1522) C15H17N3O2S2 > (1522) 335.450988769531 > (1522) > (1522) 20 > (1522) B > (1522) 2 > (1522) MyriaScreenII > (1522) http://myriascreen.com/ > (1522) C(CSc1nc2sc3CCCCc3c2c(n1CC=C)=O)(=O)N > (1522) 2-(4-oxo-3-prop-2-enyl-3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]pyrimidin-2 -ylthio)acetamide > (1522) 5 > (1522) 4 > (1522) 5 > (1522) -3.9825758934021 > (1522) 2.17041230201721 > (1522) 2 > (1522) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.2600 1.4500 0.0000 N 0 0 0 0 0 0 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 N 0 0 0 0 0 0 0.4100 0.4800 0.0000 C 0 0 0 0 0 0 0.4100 1.4500 0.0000 N 0 0 0 0 0 0 1.2500 -0.0100 0.0000 S 0 0 0 0 0 0 2.0900 0.4800 0.0000 C 0 0 0 0 0 0 2.9400 0.0000 0.0000 C 0 0 0 0 0 0 2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 3.7800 -1.4500 0.0000 C 0 0 0 0 0 0 4.6200 -0.9500 0.0000 C 0 0 0 0 0 0 4.6100 0.0200 0.0000 C 0 0 0 0 0 0 3.7700 0.5000 0.0000 C 0 0 0 0 0 0 3.7600 1.4700 0.0000 F 0 0 0 0 0 0 -0.4300 -0.9700 0.0000 N 0 0 0 0 0 0 -2.1000 -0.0100 0.0000 C 0 0 0 0 0 0 -2.9400 0.4800 0.0000 C 0 0 0 0 0 0 -3.7800 -0.0100 0.0000 C 0 0 0 0 0 0 -3.7800 -0.9800 0.0000 C 0 0 0 0 0 0 -2.9300 -1.4700 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9800 0.0000 C 0 0 0 0 0 0 -4.6200 -1.4700 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 15 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (1523) L466751 > (1523) C15H12ClFN4S > (1523) 334.804351806641 > (1523) > (1523) 20 > (1523) C > (1523) 2 > (1523) MyriaScreenII > (1523) http://myriascreen.com/ > (1523) n1c(c2ccc(cc2)Cl)n(c(SCc2ccccc2F)n1)N > (1523) 5-(4-chlorophenyl)-3-[(2-fluorophenyl)methylthio]-1,2,4-triazole-4-ylamine > (1523) 4 > (1523) 4 > (1523) 3 > (1523) -4.8538932800293 > (1523) 5.20856285095215 > (1523) 0 > (1523) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.5300 1.9400 0.0000 N 0 0 0 0 0 0 -2.5300 0.9700 0.0000 C 0 0 0 0 0 0 -1.6900 0.4900 0.0000 N 0 0 0 0 0 0 -0.8500 0.9700 0.0000 C 0 0 0 0 0 0 -0.8500 1.9400 0.0000 N 0 0 0 0 0 0 -0.0100 0.4900 0.0000 S 0 0 0 0 0 0 0.8300 0.9800 0.0000 C 0 0 0 0 0 0 1.6800 0.5000 0.0000 C 0 0 0 0 0 0 2.5200 0.9900 0.0000 C 0 0 0 0 0 0 3.3600 0.5100 0.0000 C 0 0 0 0 0 0 3.3700 -0.4600 0.0000 C 0 0 0 0 0 0 4.2100 -0.9400 0.0000 C 0 0 0 0 0 0 5.0500 -0.4400 0.0000 C 0 0 0 0 0 0 5.0400 0.5400 0.0000 C 0 0 0 0 0 0 4.1900 1.0100 0.0000 C 0 0 0 0 0 0 -1.7000 -0.4800 0.0000 N 0 0 0 0 0 0 -3.3700 0.4900 0.0000 C 0 0 0 0 0 0 -4.2100 0.9700 0.0000 C 0 0 0 0 0 0 -5.0500 0.4900 0.0000 C 0 0 0 0 0 0 -5.0500 -0.4900 0.0000 C 0 0 0 0 0 0 -4.2000 -0.9700 0.0000 C 0 0 0 0 0 0 -3.3600 -0.4800 0.0000 C 0 0 0 0 0 0 -4.2000 -1.9400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 16 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 M END > (1524) L467170 > (1524) C17H15ClN4S > (1524) 342.851745605469 > (1524) > (1524) 20 > (1524) D > (1524) 2 > (1524) MyriaScreenII > (1524) http://myriascreen.com/ > (1524) n1c(c2cc(ccc2)Cl)n(c(SC\C=C\c2ccccc2)n1)N > (1524) 3-((2E)-3-phenylprop-2-enylthio)-5-(3-chlorophenyl)-1,2,4-triazole-4-ylamine > (1524) 4 > (1524) 4 > (1524) 4 > (1524) -5.23155498504639 > (1524) 5.98839521408081 > (1524) 0 > (1524) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.0900 1.9400 0.0000 N 0 0 0 0 0 0 -2.0900 0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 0.4900 0.0000 N 0 0 0 0 0 0 -0.4200 0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 1.9400 0.0000 N 0 0 0 0 0 0 0.4200 0.4800 0.0000 S 0 0 0 0 0 0 1.2600 0.9800 0.0000 C 0 0 0 0 0 0 2.1000 0.5000 0.0000 C 0 0 0 0 0 0 2.1100 -0.4700 0.0000 C 0 0 0 0 0 0 2.9500 -0.9500 0.0000 C 0 0 0 0 0 0 3.7900 -0.4600 0.0000 C 0 0 0 0 0 0 3.7800 0.5200 0.0000 C 0 0 0 0 0 0 2.9400 0.9900 0.0000 C 0 0 0 0 0 0 4.6200 1.0100 0.0000 F 0 0 0 0 0 0 -1.2700 -0.4800 0.0000 N 0 0 0 0 0 0 -2.9400 0.4800 0.0000 C 0 0 0 0 0 0 -3.7800 0.9700 0.0000 C 0 0 0 0 0 0 -4.6200 0.4800 0.0000 C 0 0 0 0 0 0 -4.6100 -0.4900 0.0000 C 0 0 0 0 0 0 -3.7700 -0.9700 0.0000 C 0 0 0 0 0 0 -2.9300 -0.4800 0.0000 C 0 0 0 0 0 0 -3.7600 -1.9400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 15 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 M END > (1525) L467995 > (1525) C15H12ClFN4S > (1525) 334.804351806641 > (1525) > (1525) 20 > (1525) E > (1525) 2 > (1525) MyriaScreenII > (1525) http://myriascreen.com/ > (1525) n1c(c2cccc(c2)Cl)n(c(SCc2cccc(c2)F)n1)N > (1525) 5-(3-chlorophenyl)-3-[(3-fluorophenyl)methylthio]-1,2,4-triazole-4-ylamine > (1525) 4 > (1525) 4 > (1525) 4 > (1525) -4.84266710281372 > (1525) 5.16379547119141 > (1525) 0 > (1525) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.2600 1.9300 0.0000 N 0 0 0 0 0 0 -1.2600 0.9600 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4100 0.9600 0.0000 C 0 0 0 0 0 0 0.4100 1.9300 0.0000 N 0 0 0 0 0 0 1.2500 0.4700 0.0000 S 0 0 0 0 0 0 2.0900 0.9700 0.0000 C 0 0 0 0 0 0 2.9400 0.4900 0.0000 C 0 0 0 0 0 0 2.9400 -0.4800 0.0000 C 0 0 0 0 0 0 3.7800 -0.9600 0.0000 C 0 0 0 0 0 0 4.6200 -0.4700 0.0000 C 0 0 0 0 0 0 4.6100 0.5100 0.0000 C 0 0 0 0 0 0 3.7700 0.9800 0.0000 C 0 0 0 0 0 0 3.7900 -1.9300 0.0000 F 0 0 0 0 0 0 -0.4300 -0.4900 0.0000 N 0 0 0 0 0 0 -2.1000 0.4700 0.0000 C 0 0 0 0 0 0 -2.9400 0.9600 0.0000 C 0 0 0 0 0 0 -3.7800 0.4700 0.0000 C 0 0 0 0 0 0 -3.7800 -0.5000 0.0000 C 0 0 0 0 0 0 -2.9300 -0.9800 0.0000 C 0 0 0 0 0 0 -2.1000 -0.4900 0.0000 C 0 0 0 0 0 0 -4.6200 -0.9900 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 15 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (1526) L468134 > (1526) C15H12ClFN4S > (1526) 334.804351806641 > (1526) > (1526) 20 > (1526) F > (1526) 2 > (1526) MyriaScreenII > (1526) http://myriascreen.com/ > (1526) n1c(c2ccc(cc2)Cl)n(c(SCc2cc(ccc2)F)n1)N > (1526) 5-(4-chlorophenyl)-3-[(3-fluorophenyl)methylthio]-1,2,4-triazole-4-ylamine > (1526) 4 > (1526) 4 > (1526) 3 > (1526) -4.84185123443604 > (1526) 5.16603088378906 > (1526) 0 > (1526) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.6800 1.4500 0.0000 N 0 0 0 0 0 0 -1.6800 0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 0.0000 0.0000 N 0 0 0 0 0 0 -0.0100 0.4800 0.0000 C 0 0 0 0 0 0 -0.0100 1.4500 0.0000 N 0 0 0 0 0 0 0.8300 -0.0100 0.0000 S 0 0 0 0 0 0 1.6700 0.4800 0.0000 C 0 0 0 0 0 0 2.5100 0.0000 0.0000 C 0 0 0 0 0 0 2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 3.3600 -1.4500 0.0000 C 0 0 0 0 0 0 4.2000 -0.9500 0.0000 C 0 0 0 0 0 0 4.1900 0.0200 0.0000 C 0 0 0 0 0 0 3.3400 0.5000 0.0000 C 0 0 0 0 0 0 3.3300 1.4700 0.0000 F 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 N 0 0 0 0 0 0 -2.5200 -0.0100 0.0000 C 0 0 0 0 0 0 -3.3600 0.4700 0.0000 C 0 0 0 0 0 0 -4.2000 -0.0100 0.0000 C 0 0 0 0 0 0 -4.2000 -0.9800 0.0000 C 0 0 0 0 0 0 -3.3500 -1.4700 0.0000 N 0 0 0 0 0 0 -2.5100 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 15 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (1527) L468509 > (1527) C14H12FN5S > (1527) 301.347381591797 > (1527) > (1527) 20 > (1527) G > (1527) 2 > (1527) MyriaScreenII > (1527) http://myriascreen.com/ > (1527) n1nc(SCc2ccccc2F)n(N)c1c1cnccc1 > (1527) 3-[(2-fluorophenyl)methylthio]-5-(3-pyridyl)-1,2,4-triazole-4-ylamine > (1527) 5 > (1527) 4 > (1527) 4 > (1527) -4.08654356002808 > (1527) 2.93866038322449 > (1527) 0 > (1527) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.6800 1.4600 0.0000 N 0 0 0 0 0 0 -1.6800 0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 0.0100 0.0000 N 0 0 0 0 0 0 -0.0100 0.4900 0.0000 C 0 0 0 0 0 0 -0.0100 1.4600 0.0000 N 0 0 0 0 0 0 0.8300 0.0000 0.0000 S 0 0 0 0 0 0 1.6700 0.4900 0.0000 C 0 0 0 0 0 0 2.5100 0.0100 0.0000 C 0 0 0 0 0 0 2.5200 -0.9600 0.0000 C 0 0 0 0 0 0 3.3600 -1.4400 0.0000 C 0 0 0 0 0 0 4.2000 -0.9400 0.0000 C 0 0 0 0 0 0 4.1900 0.0300 0.0000 C 0 0 0 0 0 0 3.3500 0.5100 0.0000 C 0 0 0 0 0 0 5.0400 -1.4200 0.0000 F 0 0 0 0 0 0 -0.8400 -0.9600 0.0000 N 0 0 0 0 0 0 -2.5300 0.0000 0.0000 C 0 0 0 0 0 0 -3.3700 0.4900 0.0000 C 0 0 0 0 0 0 -4.2100 0.0000 0.0000 C 0 0 0 0 0 0 -4.2100 -0.9700 0.0000 C 0 0 0 0 0 0 -3.3600 -1.4600 0.0000 C 0 0 0 0 0 0 -2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 -5.0400 -1.4600 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 15 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (1528) L468894 > (1528) C15H12ClFN4S > (1528) 334.804351806641 > (1528) > (1528) 20 > (1528) H > (1528) 2 > (1528) MyriaScreenII > (1528) http://myriascreen.com/ > (1528) n1c(c2ccc(cc2)Cl)n(N)c(SCc2ccc(cc2)F)n1 > (1528) 5-(4-chlorophenyl)-3-[(4-fluorophenyl)methylthio]-1,2,4-triazole-4-ylamine > (1528) 4 > (1528) 4 > (1528) 2 > (1528) -4.83917140960693 > (1528) 5.15562295913696 > (1528) 0 > (1528) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 2.9500 -1.2300 0.0000 C 0 0 0 0 0 0 2.1100 -0.7400 0.0000 C 0 0 0 0 0 0 1.2600 -1.2200 0.0000 S 0 0 0 0 0 0 0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2200 0.0000 N 0 0 0 0 0 0 -1.2700 -0.7400 0.0000 C 0 0 0 0 0 0 -2.1100 -1.2200 0.0000 S 0 0 0 0 0 0 -2.9500 -0.7400 0.0000 C 0 0 0 0 0 0 -3.8000 -1.2200 0.0000 C 0 0 0 0 0 0 -4.6400 -0.7400 0.0000 C 0 0 0 0 0 0 -4.6400 0.2400 0.0000 C 0 0 0 0 0 0 -3.7900 0.7300 0.0000 C 0 0 0 0 0 0 -2.9500 0.2400 0.0000 C 0 0 0 0 0 0 -1.2700 0.2400 0.0000 C 0 0 0 0 0 0 -0.4300 0.7300 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 N 0 0 0 0 0 0 1.2600 0.7300 0.0000 C 0 0 0 0 0 0 1.2500 1.7000 0.0000 C 0 0 0 0 0 0 2.0900 2.2000 0.0000 C 0 0 0 0 0 0 -0.4300 1.7100 0.0000 O 0 0 0 0 0 0 2.9400 -2.2000 0.0000 O 0 0 0 0 0 0 3.7900 -0.7400 0.0000 C 0 0 0 0 0 0 3.8000 0.2300 0.0000 C 0 0 0 0 0 0 4.6400 -1.2300 0.0000 C 0 0 0 0 0 0 3.7900 -1.7100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 21 2 0 1 22 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 6 7 1 0 6 14 2 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 1 0 17 18 1 0 18 19 2 0 22 23 1 0 22 24 1 0 22 25 1 0 M END > (1529) L469327 > (1529) C19H24N2O2S2 > (1529) 376.543853759766 > (1529) > (1529) 20 > (1529) A > (1529) 3 > (1529) MyriaScreenII > (1529) http://myriascreen.com/ > (1529) C(=O)(C(C)(C)C)CSc1nc2sc3CCCCc3c2c(n1CC=C)=O > (1529) 2-(3,3-dimethyl-2-oxobutylthio)-3-prop-2-enyl-3,5,6,7,8-pentahydrobenzo[b]thio pheno[2,3-d]pyrimidin-4-one > (1529) 4 > (1529) 4 > (1529) 5 > (1529) -5.11550188064575 > (1529) 4.4412202835083 > (1529) 2 > (1529) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.8400 1.2300 0.0000 N 0 0 0 0 0 0 0.0000 1.7100 0.0000 C 0 0 0 0 0 0 0.0000 2.6800 0.0000 N 0 0 0 0 0 0 -1.6800 2.6800 0.0000 C 0 0 0 0 0 0 -1.6800 1.7100 0.0000 C 0 0 0 0 0 0 -2.5200 1.2200 0.0000 C 0 0 0 0 0 0 -3.3600 1.7100 0.0000 C 0 0 0 0 0 0 -3.3600 2.6800 0.0000 C 0 0 0 0 0 0 -2.5200 3.1600 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 S 0 0 0 0 0 0 1.6800 1.7100 0.0000 C 0 0 0 0 0 0 2.5200 1.2300 0.0000 C 0 0 0 0 0 0 3.3600 1.7200 0.0000 C 0 0 0 0 0 0 -0.8400 0.2500 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2300 0.0000 O 0 0 0 0 0 0 0.0000 -0.2300 0.0000 C 0 0 0 0 0 0 -0.0100 -1.2100 0.0000 O 0 0 0 0 0 0 0.8300 -1.7000 0.0000 C 0 0 0 0 0 0 0.8200 -2.6700 0.0000 C 0 0 0 0 0 0 1.6600 -3.1600 0.0000 C 0 0 0 0 0 0 2.5100 -2.6800 0.0000 C 0 0 0 0 0 0 2.5100 -1.7000 0.0000 C 0 0 0 0 0 0 1.6700 -1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 2 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (1530) L469343 > (1530) C18H16N2O2S > (1530) 324.4033203125 > (1530) > (1530) 20 > (1530) B > (1530) 3 > (1530) MyriaScreenII > (1530) http://myriascreen.com/ > (1530) n1(C(=O)COc2ccccc2)c2c(cccc2)nc1SCC=C > (1530) 2-phenoxy-1-(2-prop-2-enylthiobenzimidazolyl)ethan-1-one > (1530) 4 > (1530) 4 > (1530) 5 > (1530) -4.93263816833496 > (1530) 4.49445152282715 > (1530) 2 > (1530) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 0.4200 -0.8500 0.0000 N 0 0 0 0 0 0 -0.4200 -0.3700 0.0000 C 0 0 0 0 0 0 -1.2700 -0.8500 0.0000 C 0 0 0 0 0 0 -1.2600 -1.8300 0.0000 C 0 0 0 0 0 0 -2.1000 -2.3200 0.0000 O 0 0 0 0 0 0 -2.9500 -1.8300 0.0000 C 0 0 0 0 0 0 -2.9500 -0.8500 0.0000 C 0 0 0 0 0 0 -2.1100 -0.3600 0.0000 C 0 0 0 0 0 0 -3.7900 -0.3600 0.0000 C 0 0 0 0 0 0 -4.6400 -0.8500 0.0000 C 0 0 0 0 0 0 -4.6400 -1.8300 0.0000 C 0 0 0 0 0 0 -3.7900 -2.3200 0.0000 C 0 0 0 0 0 0 -0.4200 -2.3100 0.0000 O 0 0 0 0 0 0 -0.4200 0.6100 0.0000 O 0 0 0 0 0 0 1.2700 -0.3600 0.0000 C 0 0 0 0 0 0 1.2700 0.6100 0.0000 C 0 0 0 0 0 0 0.7700 1.4700 0.0000 C 0 0 0 0 0 0 -0.2100 1.4700 0.0000 O 0 0 0 0 0 0 -0.6900 2.3200 0.0000 C 0 0 0 0 0 0 1.2600 2.3100 0.0000 O 0 0 0 0 0 0 2.9500 0.6100 0.0000 C 0 0 0 0 0 0 2.9600 -0.3600 0.0000 C 0 0 0 0 0 0 2.1100 -0.8500 0.0000 S 0 0 0 0 0 0 3.8000 -0.8500 0.0000 C 0 0 0 0 0 0 4.6400 -0.3600 0.0000 C 0 0 0 0 0 0 4.6400 0.6100 0.0000 C 0 0 0 0 0 0 3.8000 1.1100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 1 0 3 8 2 0 4 5 1 0 4 13 2 0 5 6 1 0 6 7 2 0 6 12 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 15 16 2 0 15 23 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 20 2 0 18 19 1 0 21 22 2 0 21 27 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (1531) L469815 > (1531) C20H17NO5S > (1531) 383.424713134766 > (1531) > (1531) 20 > (1531) C > (1531) 3 > (1531) MyriaScreenII > (1531) http://myriascreen.com/ > (1531) N(c1c(c2c(s1)CCCC2)C(OC)=O)C(c1c(=O)oc2c(cccc2)c1)=O > (1531) methyl 2-[(2-oxochromen-3-yl)carbonylamino]-4,5,6,7-tetrahydrobenzo[b]thiophen e-3-carboxylate > (1531) 6 > (1531) 4 > (1531) 3 > (1531) -5.12063503265381 > (1531) 5.07560253143311 > (1531) 5 > (1531) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.8200 0.0100 0.0000 S 0 0 0 0 0 0 -0.0100 0.4700 0.0000 C 0 0 0 0 0 0 -0.0100 1.4200 0.0000 C 0 0 0 0 0 0 0.8000 1.9000 0.0000 C 0 0 0 0 0 0 1.6300 1.4300 0.0000 N 0 0 0 0 0 0 2.4400 1.9100 0.0000 C 0 0 0 0 0 0 3.2600 1.4500 0.0000 C 0 0 0 0 0 0 0.8000 2.8400 0.0000 O 0 0 0 0 0 0 -1.6400 1.4200 0.0000 C 0 0 0 0 0 0 -1.6400 0.4800 0.0000 C 0 0 0 0 0 0 -2.4500 0.0100 0.0000 C 0 0 0 0 0 0 -3.2600 0.4800 0.0000 C 0 0 0 0 0 0 -3.2600 1.4200 0.0000 C 0 0 0 0 0 0 -2.4500 1.8900 0.0000 C 0 0 0 0 0 0 0.8100 0.0000 0.0000 N 0 0 0 0 0 0 0.8000 -0.9400 0.0000 C 0 0 0 0 0 0 -0.0200 -1.4100 0.0000 O 0 0 0 0 0 0 1.6200 -1.4200 0.0000 C 0 0 0 0 0 0 1.6100 -2.3600 0.0000 S 0 0 0 0 0 0 2.4200 -2.8400 0.0000 C 0 0 0 0 0 0 3.2400 -2.3800 0.0000 C 0 0 0 0 0 0 2.4300 -0.9500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 2 0 2 15 1 0 3 4 1 0 3 9 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (1532) L470554 > (1532) C16H18N2O2S2 > (1532) 334.463195800781 > (1532) > (1532) 20 > (1532) D > (1532) 3 > (1532) MyriaScreenII > (1532) http://myriascreen.com/ > (1532) s1c(c(C(NCC)=O)c2CCCCc12)NC(=O)c1sccc1 > (1532) N-[3-(N-ethylcarbamoyl)(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)]-2-thienylcar boxamide > (1532) 4 > (1532) 4 > (1532) 3 > (1532) -4.48985910415649 > (1532) 3.77915906906128 > (1532) 2 > (1532) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.4300 -0.8600 0.0000 N 0 0 0 0 0 0 0.4500 -1.8400 0.0000 C 0 0 0 0 0 0 -0.3900 -2.3400 0.0000 C 0 0 0 0 0 0 -1.2400 -1.8600 0.0000 C 0 0 0 0 0 0 -2.0700 -2.3700 0.0000 O 0 0 0 0 0 0 -2.0600 -3.3400 0.0000 C 0 0 0 0 0 0 -1.2000 -3.8200 0.0000 C 0 0 0 0 0 0 -0.3700 -3.3100 0.0000 C 0 0 0 0 0 0 -1.1800 -4.7900 0.0000 C 0 0 0 0 0 0 -2.0100 -5.3000 0.0000 C 0 0 0 0 0 0 -2.8800 -4.8200 0.0000 C 0 0 0 0 0 0 -2.8900 -3.8400 0.0000 C 0 0 0 0 0 0 -1.2500 -0.8900 0.0000 O 0 0 0 0 0 0 0.9600 -2.1200 0.0000 O 0 0 0 0 0 0 1.2700 -0.3700 0.0000 C 0 0 0 0 0 0 2.1100 -0.8500 0.0000 S 0 0 0 0 0 0 2.9500 -0.3600 0.0000 C 0 0 0 0 0 0 2.9500 0.6100 0.0000 C 0 0 0 0 0 0 1.2600 0.6000 0.0000 C 0 0 0 0 0 0 1.0000 1.5500 0.0000 C 0 0 0 0 0 0 0.0200 1.5500 0.0000 N 0 0 0 0 0 0 1.5900 2.3300 0.0000 O 0 0 0 0 0 0 3.7900 1.1100 0.0000 C 0 0 0 0 0 0 4.6300 0.6200 0.0000 C 0 0 0 0 0 0 4.6400 -0.3600 0.0000 C 0 0 0 0 0 0 3.7900 -0.8500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 1 0 3 8 2 0 4 5 1 0 4 13 2 0 5 6 1 0 6 7 2 0 6 12 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 17 26 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 20 22 2 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > (1533) L470635 > (1533) C19H16N2O4S > (1533) 368.413116455078 > (1533) > (1533) 20 > (1533) E > (1533) 3 > (1533) MyriaScreenII > (1533) http://myriascreen.com/ > (1533) N(c1sc2c(CCCC2)c1C(N)=O)C(=O)c1c(=O)oc2c(cccc2)c1 > (1533) 2-[(2-oxochromen-3-yl)carbonylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-car boxamide > (1533) 6 > (1533) 4 > (1533) 2 > (1533) -4.46487617492676 > (1533) 3.65722298622131 > (1533) 4 > (1533) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.4200 -0.4200 0.0000 N 0 0 0 0 0 0 -0.4300 0.0600 0.0000 C 0 0 0 0 0 0 -1.2700 -0.4300 0.0000 C 0 0 0 0 0 0 -1.2600 -1.4000 0.0000 C 0 0 0 0 0 0 -2.1000 -1.8900 0.0000 O 0 0 0 0 0 0 -2.9500 -1.4000 0.0000 C 0 0 0 0 0 0 -2.9500 -0.4200 0.0000 C 0 0 0 0 0 0 -2.1100 0.0600 0.0000 C 0 0 0 0 0 0 -3.7900 0.0700 0.0000 C 0 0 0 0 0 0 -4.6300 -0.4200 0.0000 C 0 0 0 0 0 0 -4.6400 -1.4000 0.0000 C 0 0 0 0 0 0 -3.7900 -1.8900 0.0000 C 0 0 0 0 0 0 -0.4200 -1.8800 0.0000 O 0 0 0 0 0 0 -0.4300 1.0300 0.0000 O 0 0 0 0 0 0 1.2600 0.0600 0.0000 C 0 0 0 0 0 0 1.2600 1.0400 0.0000 C 0 0 0 0 0 0 2.9400 1.0400 0.0000 C 0 0 0 0 0 0 2.9400 0.0600 0.0000 C 0 0 0 0 0 0 2.1000 -0.4200 0.0000 S 0 0 0 0 0 0 3.7900 -0.4200 0.0000 C 0 0 0 0 0 0 4.6400 0.0700 0.0000 C 0 0 0 0 0 0 4.6300 1.0500 0.0000 C 0 0 0 0 0 0 3.7800 1.5300 0.0000 C 0 0 0 0 0 0 0.7600 1.8900 0.0000 C 0 0 0 0 0 0 -0.2100 1.8900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 1 0 3 8 2 0 4 5 1 0 4 13 2 0 5 6 1 0 6 7 2 0 6 12 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 15 16 2 0 15 19 1 0 16 17 1 0 16 24 1 0 17 18 2 0 17 23 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 24 25 3 0 M END > (1534) L470775 > (1534) C19H14N2O3S > (1534) 350.397827148438 > (1534) > (1534) 20 > (1534) F > (1534) 3 > (1534) MyriaScreenII > (1534) http://myriascreen.com/ > (1534) N(c1c(c2c(s1)CCCC2)C#N)C(c1c(oc2c(c1)cccc2)=O)=O > (1534) N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))(2-oxochromen-3-yl)carboxa mide > (1534) 5 > (1534) 4 > (1534) 1 > (1534) -4.80285120010376 > (1534) 4.43614816665649 > (1534) 3 > (1534) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -3.3000 0.2500 0.0000 S 0 0 0 0 0 0 -2.4800 0.7200 0.0000 C 0 0 0 0 0 0 -2.4800 1.6700 0.0000 C 0 0 0 0 0 0 -4.1300 1.6800 0.0000 C 0 0 0 0 0 0 -4.1300 0.7200 0.0000 C 0 0 0 0 0 0 -4.9500 0.2400 0.0000 C 0 0 0 0 0 0 -5.7800 0.7200 0.0000 C 0 0 0 0 0 0 -5.7800 1.6800 0.0000 C 0 0 0 0 0 0 -4.9500 2.1600 0.0000 C 0 0 0 0 0 0 -1.6600 2.1600 0.0000 Cl 0 0 0 0 0 0 -1.6500 0.2400 0.0000 C 0 0 0 0 0 0 -1.6500 -0.7100 0.0000 O 0 0 0 0 0 0 -0.8300 0.7200 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7200 0.0000 C 0 0 0 0 0 0 0.8200 -1.1900 0.0000 C 0 0 0 0 0 0 1.6500 -0.7200 0.0000 C 0 0 0 0 0 0 1.6500 0.2400 0.0000 C 0 0 0 0 0 0 0.8200 0.7200 0.0000 C 0 0 0 0 0 0 2.4800 -1.2000 0.0000 S 0 0 0 0 0 0 2.4800 -2.1500 0.0000 O 0 0 0 0 0 0 3.3100 -0.7200 0.0000 N 0 0 0 0 0 0 4.1300 -1.2000 0.0000 C 0 0 0 0 0 0 4.1300 -2.1500 0.0000 N 0 0 0 0 0 0 5.7800 -2.1600 0.0000 C 0 0 0 0 0 0 5.7800 -1.2000 0.0000 C 0 0 0 0 0 0 4.9600 -0.7200 0.0000 S 0 0 0 0 0 0 2.4700 -0.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 2 0 20 22 1 0 20 28 2 0 22 23 1 0 23 24 2 0 23 27 1 0 24 25 1 0 25 26 2 0 26 27 1 0 M END > (1535) L471046 > (1535) C18H12ClN3O3S3 > (1535) 449.96240234375 > (1535) > (1535) 20 > (1535) G > (1535) 3 > (1535) MyriaScreenII > (1535) http://myriascreen.com/ > (1535) s1c2ccccc2c(Cl)c1C(=O)Nc1ccc(cc1)S(=O)(Nc1nccs1)=O > (1535) (3-chlorobenzo[b]thiophen-2-yl)-N-{4-[(1,3-thiazol-2-ylamino)sulfonyl]phenyl}c arboxamide > (1535) 6 > (1535) 4 > (1535) 1 > (1535) -4.98013782501221 > (1535) 3.96795535087585 > (1535) 3 > (1535) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.4400 -0.2500 0.0000 O 0 0 0 0 0 0 0.4200 0.2500 0.0000 C 0 0 0 0 0 0 0.4200 1.2500 0.0000 C 0 0 0 0 0 0 -0.4400 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2400 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2400 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -2.1600 1.7500 0.0000 C 0 0 0 0 0 0 -3.8900 -0.2600 0.0000 O 0 0 0 0 0 0 -2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7600 0.0000 C 0 0 0 0 0 0 -3.0400 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4400 2.7500 0.0000 O 0 0 0 0 0 0 1.2900 -0.2600 0.0000 C 0 0 0 0 0 0 1.2900 -1.2600 0.0000 O 0 0 0 0 0 0 2.1600 0.2400 0.0000 O 0 0 0 0 0 0 3.0300 -0.2600 0.0000 C 0 0 0 0 0 0 3.8900 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 11 1 0 9 10 2 0 12 13 1 0 13 14 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 M END > (1536) L480509 > (1536) C15H16O5 > (1536) 276.289031982422 > (1536) > (1536) 20 > (1536) H > (1536) 3 > (1536) MyriaScreenII > (1536) http://myriascreen.com/ > (1536) o1c2c(c(O)ccc2c(=O)cc1C(=O)OCC)CCC > (1536) ethyl 7-hydroxy-4-oxo-8-propylchromene-2-carboxylate > (1536) 5 > (1536) 4 > (1536) 6 > (1536) -3.69993615150452 > (1536) 2.04699945449829 > (1536) 5 > (1536) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 0.5300 -1.0000 0.0000 C 0 0 0 0 0 0 0.5300 0.0000 0.0000 C 0 0 0 0 0 0 -0.3300 0.5100 0.0000 C 0 0 0 0 0 0 -1.2000 0.0000 0.0000 C 0 0 0 0 0 0 -1.2000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.3300 -1.5000 0.0000 C 0 0 0 0 0 0 -2.0600 -1.5000 0.0000 Cl 0 0 0 0 0 0 -0.3300 1.5000 0.0000 C 0 0 0 0 0 0 1.5100 0.3000 0.0000 N 0 0 0 0 0 0 2.0600 -0.5000 0.0000 C 0 0 0 0 0 0 1.5100 -1.3000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 9 10 2 0 10 11 1 0 M END > (1537) L480681 > (1537) C8H7ClN2 > (1537) 166.609756469727 > (1537) > (1537) 20 > (1537) A > (1537) 4 > (1537) MyriaScreenII > (1537) http://myriascreen.com/ > (1537) c12c(c(cc(c1)Cl)C)nc[nH]2 > (1537) 6-chloro-4-methylbenzimidazole > (1537) 2 > (1537) 4 > (1537) 0 > (1537) -3.41235852241516 > (1537) 2.56488060951233 > (1537) 0 > (1537) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -0.3900 0.0000 0.0000 C 0 0 0 0 0 0 -1.1700 -0.4400 0.0000 C 0 0 0 0 0 0 -1.1700 -1.3400 0.0000 C 0 0 0 0 0 0 -2.7200 -1.3500 0.0000 C 0 0 0 0 0 0 -2.7300 -0.4500 0.0000 C 0 0 0 0 0 0 -1.9500 0.0100 0.0000 S 0 0 0 0 0 0 -0.3900 0.9000 0.0000 C 0 0 0 0 0 0 1.1700 0.9000 0.0000 C 0 0 0 0 0 0 1.1600 0.0000 0.0000 N 0 0 0 0 0 0 0.3900 -0.4600 0.0000 O 0 0 0 0 0 0 1.9500 1.3500 0.0000 C 0 0 0 0 0 0 2.7300 0.9000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 10 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 11 12 1 0 M END > (1538) L482765 > (1538) C8H7NO2S > (1538) 181.215118408203 > (1538) > (1538) 20 > (1538) B > (1538) 4 > (1538) MyriaScreenII > (1538) http://myriascreen.com/ > (1538) c1(c2cccs2)cc(CO)no1 > (1538) (5-(2-thienyl)isoxazol-3-yl)methan-1-ol > (1538) 3 > (1538) 4 > (1538) 3 > (1538) -3.01972031593323 > (1538) 1.26856291294098 > (1538) 2 > (1538) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.0900 -0.5300 0.0000 C 0 0 0 0 0 0 -0.9100 -0.5300 0.0000 C 0 0 0 0 0 0 -1.2200 -1.4800 0.0000 C 0 0 0 0 0 0 -0.4100 -2.0700 0.0000 O 0 0 0 0 0 0 0.4000 -1.4800 0.0000 N 0 0 0 0 0 0 -2.0900 -1.9800 0.0000 N 0 0 0 0 0 0 0.5900 0.3400 0.0000 C 0 0 0 0 0 0 1.5900 0.3400 0.0000 C 0 0 0 0 0 0 2.0900 1.2000 0.0000 C 0 0 0 0 0 0 1.5900 2.0700 0.0000 C 0 0 0 0 0 0 0.5900 2.0700 0.0000 C 0 0 0 0 0 0 0.0900 1.2000 0.0000 C 0 0 0 0 0 0 -0.9100 1.2000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 7 1 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 M END > (1539) L482943 > (1539) C9H7ClN2O > (1539) 194.620162963867 > (1539) > (1539) 20 > (1539) C > (1539) 4 > (1539) MyriaScreenII > (1539) http://myriascreen.com/ > (1539) c1(cc(on1)N)c1ccccc1Cl > (1539) 3-(2-chlorophenyl)isoxazole-5-ylamine > (1539) 3 > (1539) 4 > (1539) 1 > (1539) -3.31838631629944 > (1539) 2.17314267158508 > (1539) 1 > (1539) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -0.4100 -2.5000 0.0000 S 0 0 0 0 0 0 0.4000 -1.9100 0.0000 C 0 0 0 0 0 0 0.0900 -0.9600 0.0000 C 0 0 0 0 0 0 -0.9100 -0.9600 0.0000 N 0 0 0 0 0 0 -1.2200 -1.9100 0.0000 C 0 0 0 0 0 0 -2.0900 -2.4100 0.0000 O 0 0 0 0 0 0 0.5900 -0.1000 0.0000 C 0 0 0 0 0 0 1.5900 -0.1000 0.0000 C 0 0 0 0 0 0 2.0900 0.7700 0.0000 C 0 0 0 0 0 0 1.5900 1.6400 0.0000 C 0 0 0 0 0 0 0.5900 1.6400 0.0000 C 0 0 0 0 0 0 0.0900 0.7700 0.0000 C 0 0 0 0 0 0 2.0900 2.5000 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 M END > (1540) L499560 > (1540) C9H6FNOS > (1540) 195.217178344727 > (1540) > (1540) 20 > (1540) D > (1540) 4 > (1540) MyriaScreenII > (1540) http://myriascreen.com/ > (1540) s1cc(nc1O)c1ccc(cc1)F > (1540) 4-(4-fluorophenyl)-1,3-thiazol-2-ol > (1540) 2 > (1540) 4 > (1540) 1 > (1540) -3.2209906578064 > (1540) 1.85522437095642 > (1540) 1 > (1540) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.8900 -1.8000 0.0000 S 0 0 0 0 0 0 1.6900 -1.2100 0.0000 C 0 0 0 0 0 0 1.3900 -0.2600 0.0000 C 0 0 0 0 0 0 0.3900 -0.2600 0.0000 N 0 0 0 0 0 0 0.0800 -1.2100 0.0000 C 0 0 0 0 0 0 -0.7900 -1.7100 0.0000 C 0 0 0 0 0 0 -1.6600 -1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 -1.7100 0.0000 C 0 0 0 0 0 0 -2.5200 -2.7100 0.0000 C 0 0 0 0 0 0 -1.6600 -3.2100 0.0000 C 0 0 0 0 0 0 -0.7900 -2.7100 0.0000 C 0 0 0 0 0 0 -3.3900 -3.2100 0.0000 O 0 0 0 0 0 0 1.8900 0.6100 0.0000 C 0 0 0 0 0 0 2.8900 0.6100 0.0000 C 0 0 0 0 0 0 3.3900 1.4800 0.0000 C 0 0 0 0 0 0 2.8900 2.3400 0.0000 C 0 0 0 0 0 0 1.8900 2.3400 0.0000 C 0 0 0 0 0 0 1.3900 1.4800 0.0000 C 0 0 0 0 0 0 3.3900 3.2100 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 13 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (1541) L499609 > (1541) C15H10FNOS > (1541) 271.31494140625 > (1541) > (1541) 20 > (1541) E > (1541) 4 > (1541) MyriaScreenII > (1541) http://myriascreen.com/ > (1541) s1cc(nc1c1ccc(cc1)O)c1ccc(cc1)F > (1541) 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]phenol > (1541) 2 > (1541) 4 > (1541) 1 > (1541) -4.29512071609497 > (1541) 4.1542181968689 > (1541) 1 > (1541) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.4200 -1.2100 0.0000 S 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 N 0 0 0 0 0 0 1.2500 -0.7300 0.0000 C 0 0 0 0 0 0 2.0900 -1.2100 0.0000 S 0 0 0 0 0 0 2.1000 0.7300 0.0000 C 0 0 0 0 0 0 2.9400 0.2400 0.0000 C 0 0 0 0 0 0 3.7800 0.7300 0.0000 C 0 0 0 0 0 0 3.7800 1.7000 0.0000 C 0 0 0 0 0 0 2.9400 2.1800 0.0000 C 0 0 0 0 0 0 2.1000 1.7000 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 O 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 0.7300 0.0000 C 0 0 0 0 0 0 -3.7800 0.2400 0.0000 C 0 0 0 0 0 0 -3.7800 -0.7300 0.0000 C 0 0 0 0 0 0 -2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 14 2 0 3 4 1 0 3 13 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 M END > (1542) R100005 > (1542) C16H21NOS2 > (1542) 307.480865478516 > (1542) > (1542) 20 > (1542) F > (1542) 4 > (1542) MyriaScreenII > (1542) http://myriascreen.com/ > (1542) S1\C(C(N(C1=S)C1CCCCC1)=O)=C\C1CC=CCC1 > (1542) 5-(cyclohex-3-enylmethylene)-3-cyclohexyl-2-thioxo-1,3-thiazolidin-4-one > (1542) 2 > (1542) 4 > (1542) 2 > (1542) -4.88211488723755 > (1542) 4.74103116989136 > (1542) 1 > (1542) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.9600 0.0000 S 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 N 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 1.6600 -0.9600 0.0000 S 0 0 0 0 0 0 1.6700 0.9600 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 3.3400 0.9600 0.0000 C 0 0 0 0 0 0 4.1700 0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 0.9600 0.0000 O 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 C 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 0.4800 0.0000 C 0 0 0 0 0 0 -3.3400 0.9600 0.0000 C 0 0 0 0 0 0 -4.1700 0.4800 0.0000 C 0 0 0 0 0 0 -4.1700 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3400 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 12 2 0 3 4 1 0 3 11 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (1543) R100137 > (1543) C14H19NOS2 > (1543) 281.442993164063 > (1543) > (1543) 20 > (1543) G > (1543) 4 > (1543) MyriaScreenII > (1543) http://myriascreen.com/ > (1543) S1\C(C(N(C1=S)CCCC)=O)=C\C1CCC=CC1 > (1543) 3-butyl-5-(cyclohex-3-enylmethylene)-2-thioxo-1,3-thiazolidin-4-one > (1543) 2 > (1543) 4 > (1543) 4 > (1543) -4.51775074005127 > (1543) 3.95674538612366 > (1543) 1 > (1543) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.8400 1.0300 0.0000 C 0 0 0 0 0 0 0.8400 0.0600 0.0000 C 0 0 0 0 0 0 1.6800 -0.4200 0.0000 N 0 0 0 0 0 0 2.5200 0.0600 0.0000 C 0 0 0 0 0 0 2.5200 1.0300 0.0000 C 0 0 0 0 0 0 3.3600 1.5200 0.0000 C 0 0 0 0 0 0 4.2000 1.0300 0.0000 C 0 0 0 0 0 0 4.2000 0.0600 0.0000 C 0 0 0 0 0 0 3.3600 -0.4200 0.0000 C 0 0 0 0 0 0 3.3600 -1.3900 0.0000 O 0 0 0 0 0 0 0.0000 -0.4200 0.0000 C 0 0 0 0 0 0 -0.8400 0.0600 0.0000 C 0 0 0 0 0 0 -0.8400 1.0300 0.0000 C 0 0 0 0 0 0 0.0000 1.5200 0.0000 C 0 0 0 0 0 0 -1.6800 1.5200 0.0000 C 0 0 0 0 0 0 -2.5200 1.0300 0.0000 N 0 0 0 0 0 0 -3.3600 1.5200 0.0000 C 0 0 0 0 0 0 -4.2000 1.0300 0.0000 C 0 0 0 0 0 0 -4.2000 0.0600 0.0000 C 0 0 0 0 0 0 -3.3600 -0.4200 0.0000 C 0 0 0 0 0 0 -2.5200 0.0600 0.0000 C 0 0 0 0 0 0 1.7800 -1.5200 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (1544) R100633 > (1544) C18H23ClN2O > (1544) 318.84619140625 > (1544) > (1544) 20 > (1544) H > (1544) 4 > (1544) MyriaScreenII > (1544) http://myriascreen.com/ > (1544) c12c([nH]c3c2CCCC3=O)ccc(c1)CN1CCCCC1.Cl > (1544) 6-(piperidylmethyl)-2,3,4,9-tetrahydro-4aH-carbazol-1-one, chloride > (1544) 3 > (1544) 4 > (1544) 1 > (1544) -4.95521450042725 > (1544) 4.77950668334961 > (1544) 1 > (1544) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.2400 0.0000 N 0 0 0 0 0 0 -2.0800 0.7200 0.0000 C 0 0 0 0 0 0 -2.0800 1.6900 0.0000 C 0 0 0 0 0 0 -0.4100 1.6900 0.0000 C 0 0 0 0 0 0 -0.4200 0.7200 0.0000 C 0 0 0 0 0 0 0.4100 0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -0.7200 0.0000 C 0 0 0 0 0 0 1.2500 -1.2000 0.0000 C 0 0 0 0 0 0 2.0800 -0.7200 0.0000 C 0 0 0 0 0 0 2.0800 0.2400 0.0000 C 0 0 0 0 0 0 1.2500 0.7200 0.0000 C 0 0 0 0 0 0 1.2500 1.6800 0.0000 O 0 0 0 0 0 0 2.9200 -1.2000 0.0000 C 0 0 0 0 0 0 2.0800 -1.6900 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2000 0.0000 O 0 0 0 0 0 0 -1.2500 -0.7200 0.0000 C 0 0 0 0 0 0 -2.0800 -1.2000 0.0000 C 0 0 0 0 0 0 -2.9200 -0.7200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 11 1 0 7 8 1 0 7 15 2 0 8 9 1 0 9 10 1 0 9 13 1 0 9 14 1 0 10 11 1 0 11 12 2 0 16 17 1 0 17 18 3 0 M END > (1545) R100889 > (1545) C14H18N2O2 > (1545) 246.309204101563 > (1545) > (1545) 20 > (1545) A > (1545) 5 > (1545) MyriaScreenII > (1545) http://myriascreen.com/ > (1545) N\1(CCCC1=C1/C(CC(CC1=O)(C)C)=O)CC#N > (1545) 2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)pyrrolidinyl]ethanenitrile > (1545) 4 > (1545) 4 > (1545) 1 > (1545) -3.38903975486755 > (1545) 0.760707795619965 > (1545) 2 > (1545) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 0.8300 1.4400 0.0000 O 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 1.6600 0.0000 0.0000 N 0 0 0 0 0 0 2.4900 1.4400 0.0000 N 0 0 0 0 0 0 1.6600 1.9100 0.0000 C 0 0 0 0 0 0 1.6600 2.8700 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 0.0000 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 -1.4400 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 C 0 0 0 0 0 0 -2.4900 -1.4400 0.0000 O 0 0 0 0 0 0 -3.3200 -0.9600 0.0000 C 0 0 0 0 0 0 -2.4900 0.4800 0.0000 O 0 0 0 0 0 0 -3.3200 0.0000 0.0000 C 0 0 0 0 0 0 1.7700 -1.2800 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 1 0 M END > (1546) R100943 > (1546) C10H12ClN3O3 > (1546) 257.676391601563 > (1546) > (1546) 20 > (1546) B > (1546) 5 > (1546) MyriaScreenII > (1546) http://myriascreen.com/ > (1546) o1c(nnc1N)c1cc(c(cc1)OC)OC.Cl > (1546) 5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-ylamine, chloride > (1546) 6 > (1546) 4 > (1546) 3 > (1546) -3.40132451057434 > (1546) 1.66016554832458 > (1546) 3 > (1546) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -1.0200 1.2000 0.0000 C 0 0 0 0 0 0 -1.0200 0.2400 0.0000 C 0 0 0 0 0 0 -0.1900 -0.2400 0.0000 N 0 0 0 0 0 0 0.6400 0.2400 0.0000 C 0 0 0 0 0 0 0.6400 1.2000 0.0000 C 0 0 0 0 0 0 -0.1900 -1.2000 0.0000 C 0 0 0 0 0 0 -1.0200 -1.6700 0.0000 O 0 0 0 0 0 0 0.6400 -1.6700 0.0000 N 0 0 0 0 0 0 1.4700 -1.2000 0.0000 C 0 0 0 0 0 0 2.3000 -1.6700 0.0000 N 0 0 0 0 0 0 1.4700 -0.2400 0.0000 N 0 0 0 0 0 0 -1.8500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.6700 0.2400 0.0000 C 0 0 0 0 0 0 -2.6700 1.2000 0.0000 C 0 0 0 0 0 0 -1.8500 1.6700 0.0000 C 0 0 0 0 0 0 2.6700 -0.6300 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (1547) R101028 > (1547) C10H13ClN4O > (1547) 240.692276000977 > (1547) > (1547) 20 > (1547) C > (1547) 5 > (1547) MyriaScreenII > (1547) http://myriascreen.com/ > (1547) c12c(N(CC2)C(=O)NC(N)=N)cccc1.Cl > (1547) indolinyl-N-(???methyl)carboxamide, chloride > (1547) 5 > (1547) 4 > (1547) 0 > (1547) -3.21475601196289 > (1547) 1.49094581604004 > (1547) 1 > (1547) 4 $$$$ 12131116032D http://www.chemnavigator.com 17 20 0 0 0 0 0 0 0 0999 V2000 -0.8400 1.6900 0.0000 C 0 0 0 0 0 0 -0.8400 0.7200 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 0.8400 0.7200 0.0000 C 0 0 0 0 0 0 0.8400 1.6900 0.0000 C 0 0 0 0 0 0 1.6700 2.1700 0.0000 C 0 0 0 0 0 0 2.5100 1.6900 0.0000 C 0 0 0 0 0 0 2.5100 0.7200 0.0000 C 0 0 0 0 0 0 1.6700 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7200 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 -0.7200 0.0000 N 0 0 0 0 0 0 -1.6700 0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 0.7200 0.0000 C 0 0 0 0 0 0 -2.5100 1.6900 0.0000 C 0 0 0 0 0 0 -1.6700 2.1700 0.0000 C 0 0 0 0 0 0 -0.8400 -2.1700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (1548) R101192 > (1548) C14H14N2O > (1548) 226.278045654297 > (1548) > (1548) 20 > (1548) D > (1548) 5 > (1548) MyriaScreenII > (1548) http://myriascreen.com/ > (1548) c12c3n(c4c2CCCC4)CC(Nc3ccc1)=O > (1548) > (1548) 3 > (1548) 4 > (1548) 0 > (1548) -4.09930896759033 > (1548) 3.66146326065063 > (1548) 1 > (1548) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 N 0 0 0 0 0 0 1.7300 2.5000 0.0000 C 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.5000 0.0000 C 0 0 0 0 0 0 3.4600 3.5000 0.0000 C 0 0 0 0 0 0 2.6000 4.0000 0.0000 C 0 0 0 0 0 0 1.7300 3.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 S 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -2.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -3.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -4.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -3.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 22 1 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 3 0 M END > (1549) R101397 > (1549) C19H15N3S > (1549) 317.414306640625 > (1549) > (1549) 20 > (1549) E > (1549) 5 > (1549) MyriaScreenII > (1549) http://myriascreen.com/ > (1549) c1(c(nccc1Nc1ccccc1)SCc1ccccc1)C#N > (1549) 4-(phenylamino)-2-(phenylmethylthio)pyridine-3-carbonitrile > (1549) 3 > (1549) 4 > (1549) 2 > (1549) -4.7469916343689 > (1549) 4.12228441238403 > (1549) 0 > (1549) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 3.4700 0.0000 0.0000 C 0 0 0 0 0 0 4.3300 -0.5000 0.0000 O 0 0 0 0 0 0 3.4700 1.0000 0.0000 O 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 C 0 0 0 0 0 0 -3.4700 1.0000 0.0000 C 0 0 0 0 0 0 -3.4700 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 O 0 0 0 0 0 0 -4.3300 1.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 9 10 1 0 9 14 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 12 16 1 0 12 17 1 0 13 14 1 0 14 15 2 0 M END > (1550) R101532 > (1550) C13H19NO4 > (1550) 253.298202514648 > (1550) > (1550) 20 > (1550) F > (1550) 5 > (1550) MyriaScreenII > (1550) http://myriascreen.com/ > (1550) C(/NCCCC(O)=O)=C1/C(CC(CC1=O)(C)C)=O > (1550) 4-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}butanoic acid > (1550) 5 > (1550) 4 > (1550) 5 > (1550) -3.20935821533203 > (1550) 0.939654409885406 > (1550) 4 > (1550) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 0.8400 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -1.2100 0.0000 N 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 3.3700 0.2400 0.0000 C 0 0 0 0 0 0 4.2100 -0.2400 0.0000 C 0 0 0 0 0 0 4.2100 -1.2100 0.0000 C 0 0 0 0 0 0 3.3700 -1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3700 0.2400 0.0000 C 0 0 0 0 0 0 -3.3700 1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 1.7000 0.0000 C 0 0 0 0 0 0 -4.2100 1.7000 0.0000 C 0 0 0 0 0 0 0.7900 -3.6100 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 M END > (1551) R101621 > (1551) C20H23ClN2 > (1551) 326.868804931641 > (1551) > (1551) 20 > (1551) G > (1551) 5 > (1551) MyriaScreenII > (1551) http://myriascreen.com/ > (1551) c12c([nH]c3c2CCCC3NCc2ccccc2)ccc(c1)C.Cl > (1551) (6-methyl(1,2,3,4,9-pentahydro-4aH-carbazolyl))benzylamine, chloride > (1551) 2 > (1551) 3 > (1551) 2 > (1551) -5.45585155487061 > (1551) 6.40834522247314 > (1551) 0 > (1551) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.6200 1.7700 0.0000 C 0 0 0 0 0 0 1.4600 2.2600 0.0000 C 0 0 0 0 0 0 2.3100 1.7700 0.0000 C 0 0 0 0 0 0 2.3100 0.8000 0.0000 C 0 0 0 0 0 0 1.4600 0.3100 0.0000 C 0 0 0 0 0 0 0.6200 0.8000 0.0000 C 0 0 0 0 0 0 -0.2200 0.3100 0.0000 N 0 0 0 0 0 0 -1.0700 0.8000 0.0000 C 0 0 0 0 0 0 -1.0700 1.7700 0.0000 C 0 0 0 0 0 0 -1.9100 2.2600 0.0000 C 0 0 0 0 0 0 -2.7500 1.7700 0.0000 C 0 0 0 0 0 0 -2.7500 0.8000 0.0000 C 0 0 0 0 0 0 -1.9100 0.3100 0.0000 C 0 0 0 0 0 0 -3.6000 2.2600 0.0000 O 0 0 0 0 0 0 -4.4400 1.7700 0.0000 C 0 0 0 0 0 0 -0.4700 -0.6200 0.0000 C 0 0 0 0 0 0 0.1300 -1.3800 0.0000 C 0 0 0 0 0 0 1.1100 -1.3800 0.0000 C 0 0 0 0 0 0 1.7200 -0.6200 0.0000 N 0 0 0 0 0 0 -0.2900 -2.2600 0.0000 O 0 0 0 0 0 0 2.7500 -0.6700 0.0000 C 0 0 0 0 0 0 3.6000 -0.1800 0.0000 S 0 0 0 0 0 0 4.4400 -0.6700 0.0000 O 0 0 0 0 0 0 3.6000 0.7900 0.0000 O 0 0 0 0 0 0 3.6000 -1.1600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 19 2 0 6 7 1 0 7 8 1 0 7 16 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 16 17 1 0 17 18 1 0 17 20 1 0 18 19 1 0 21 22 1 0 22 23 1 0 22 24 2 0 22 25 2 0 M END > (1552) R101745 > (1552) C17H22N2O5S > (1552) 366.438171386719 > (1552) > (1552) 20 > (1552) H > (1552) 5 > (1552) MyriaScreenII > (1552) http://myriascreen.com/ > (1552) c12CCCC=3c2n(c2c1cc(cc2)OC)CC(CN3)O.CS(O)(=O)=O > (1552) > (1552) 7 > (1552) 4 > (1552) 3 > (1552) -4.09990119934082 > (1552) 1.98017907142639 > (1552) 5 > (1552) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 1.2600 0.7200 0.0000 C 0 0 0 0 0 0 -0.4200 0.7200 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.7200 0.0000 C 0 0 0 0 0 0 -2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 0.7200 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 2.1700 0.0000 Br 0 0 0 0 0 0 -2.9300 1.2100 0.0000 O 0 0 0 0 0 0 -3.7700 0.7200 0.0000 C 0 0 0 0 0 0 0.4200 -0.7200 0.0000 N 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 2.0900 -0.7200 0.0000 C 0 0 0 0 0 0 2.0900 -1.6900 0.0000 N 0 0 0 0 0 0 1.2600 -2.1700 0.0000 C 0 0 0 0 0 0 0.4200 -1.6900 0.0000 C 0 0 0 0 0 0 2.9300 -2.1700 0.0000 C 0 0 0 0 0 0 2.9300 -0.2400 0.0000 N 0 0 0 0 0 0 3.7700 -0.7200 0.0000 C 0 0 0 0 0 0 2.8000 0.9400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 12 2 0 2 3 2 0 2 7 1 0 3 4 1 0 3 11 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 1 0 14 17 1 0 15 16 1 0 18 19 1 0 M END > (1553) R101753 > (1553) C14H17BrClN3O > (1553) 358.665313720703 > (1553) > (1553) 20 > (1553) A > (1553) 6 > (1553) MyriaScreenII > (1553) http://myriascreen.com/ > (1553) c1c2c(ccc(c2Br)OC)n2c1/C(N(CC2)C)=N\C.Cl > (1553) 1-(azaethylidene)-9-bromo-8-methoxy-2-methyl-3H,4H-1,4-diazaperhydroino[1,2-a] indole, chloride > (1553) 4 > (1553) 4 > (1553) 1 > (1553) -5.04686450958252 > (1553) 5.37169027328491 > (1553) 1 > (1553) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.9000 1.1700 0.0000 C 0 0 0 0 0 0 -0.9000 0.2300 0.0000 C 0 0 0 0 0 0 -1.7100 -0.2300 0.0000 C 0 0 0 0 0 0 -2.5200 0.2300 0.0000 C 0 0 0 0 0 0 -2.5200 1.1700 0.0000 C 0 0 0 0 0 0 -1.7100 1.6400 0.0000 C 0 0 0 0 0 0 -3.3300 1.6400 0.0000 O 0 0 0 0 0 0 -4.1400 1.1700 0.0000 C 0 0 0 0 0 0 -0.0900 -0.2300 0.0000 N 0 0 0 0 0 0 0.7200 0.2300 0.0000 C 0 0 0 0 0 0 1.5300 -0.2300 0.0000 C 0 0 0 0 0 0 1.5300 -1.1700 0.0000 N 0 0 0 0 0 0 0.7200 -1.6400 0.0000 C 0 0 0 0 0 0 -0.0900 -1.1700 0.0000 C 0 0 0 0 0 0 3.1400 -1.1700 0.0000 N 0 0 0 0 0 0 3.1400 -0.2300 0.0000 N 0 0 0 0 0 0 2.3400 0.2300 0.0000 N 0 0 0 0 0 0 0.7200 1.1700 0.0000 C 0 0 0 0 0 0 4.1400 0.3300 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 9 10 1 0 9 14 1 0 10 11 1 0 10 18 2 0 11 12 1 0 11 17 2 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 2 0 16 17 1 0 M END > (1554) R101842 > (1554) C12H12ClN5O > (1554) 277.713073730469 > (1554) > (1554) 20 > (1554) B > (1554) 6 > (1554) MyriaScreenII > (1554) http://myriascreen.com/ > (1554) c12c(ccc(c1)OC)n1c(c3n(CC1)nnn3)c2.Cl > (1554) 10-methoxy-4,5,6,7-tetrahydroindolo[1,2-a]1,2,3,4-tetraazolo[5,1-c]pyrazine, c hloride > (1554) 6 > (1554) 4 > (1554) 1 > (1554) -4.24972295761108 > (1554) 3.44520998001099 > (1554) 1 > (1554) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1000 -0.9700 0.0000 S 0 0 0 0 0 0 -2.9400 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9400 0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -0.4900 0.0000 N 0 0 0 0 0 0 1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 1.2600 -1.9500 0.0000 C 0 0 0 0 0 0 2.1000 -2.4300 0.0000 C 0 0 0 0 0 0 2.9400 -1.9500 0.0000 C 0 0 0 0 0 0 2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 2.1000 -0.4900 0.0000 C 0 0 0 0 0 0 3.7800 -0.4900 0.0000 C 0 0 0 0 0 0 4.6300 -0.9700 0.0000 C 0 0 0 0 0 0 4.6300 -1.9500 0.0000 C 0 0 0 0 0 0 3.7800 -2.4300 0.0000 C 0 0 0 0 0 0 -0.4300 -1.9400 0.0000 O 0 0 0 0 0 0 -3.7800 0.9700 0.0000 C 0 0 0 0 0 0 -3.7800 1.9500 0.0000 C 0 0 0 0 0 0 -2.9400 2.4300 0.0000 O 0 0 0 0 0 0 -4.6300 2.4300 0.0000 O 0 0 0 0 0 0 -3.7800 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 23 1 0 3 4 1 0 3 19 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 18 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 17 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 19 20 1 0 20 21 2 0 20 22 1 0 M END > (1555) R102148 > (1555) C18H15NO3S > (1555) 325.388031005859 > (1555) > (1555) 20 > (1555) C > (1555) 6 > (1555) MyriaScreenII > (1555) http://myriascreen.com/ > (1555) s1c(c(cc1C(Nc1ccc2c(c1)cccc2)=O)CC(=O)O)C > (1555) 2-[2-methyl-5-(N-(2-naphthyl)carbamoyl)-3-thienyl]acetic acid > (1555) 4 > (1555) 4 > (1555) 4 > (1555) -4.59672784805298 > (1555) 4.3149938583374 > (1555) 3 > (1555) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.3600 -0.5600 0.0000 C 0 0 0 0 0 0 -2.3600 -1.5600 0.0000 C 0 0 0 0 0 0 -1.5000 -2.0600 0.0000 N 0 0 0 0 0 0 -0.6300 -1.5600 0.0000 C 0 0 0 0 0 0 -0.6300 -0.5600 0.0000 C 0 0 0 0 0 0 -1.5000 -0.0600 0.0000 C 0 0 0 0 0 0 -1.0000 -0.9300 0.0000 C 0 0 0 0 0 0 -2.0000 -1.2000 0.0000 C 0 0 0 0 0 0 -0.1300 0.3000 0.0000 C 0 0 0 0 0 0 0.8600 0.3000 0.0000 C 0 0 0 0 0 0 1.3600 1.1700 0.0000 C 0 0 0 0 0 0 0.8600 2.0300 0.0000 C 0 0 0 0 0 0 -0.1300 2.0300 0.0000 C 0 0 0 0 0 0 -0.6300 1.1700 0.0000 C 0 0 0 0 0 0 1.3600 2.8900 0.0000 C 0 0 0 0 0 0 2.3600 1.1700 0.0000 C 0 0 0 0 0 0 0.2300 -1.0600 0.0000 O 0 0 0 0 0 0 0.2300 -2.0600 0.0000 C 0 0 0 0 0 0 1.9700 2.1500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 18 2 0 5 6 1 0 5 9 1 0 5 17 1 0 6 7 1 0 7 8 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 15 1 0 13 14 2 0 M END > (1556) R102431 > (1556) C16H22ClNO > (1556) 279.809509277344 > (1556) > (1556) 20 > (1556) D > (1556) 6 > (1556) MyriaScreenII > (1556) http://myriascreen.com/ > (1556) C1CN2C(C(C1CC2)(c1cc(c(cc1)C)C)O)=C.Cl > (1556) 3-(3,4-dimethylphenyl)-2-methylenequinuclidin-3-ol, chloride > (1556) 2 > (1556) 4 > (1556) 2 > (1556) -4.75102281570435 > (1556) 4.98612308502197 > (1556) 1 > (1556) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.4400 0.5100 0.0000 C 0 0 0 0 0 0 -0.4400 -0.4400 0.0000 C 0 0 0 0 0 0 0.3800 -0.9200 0.0000 N 0 0 0 0 0 0 1.2100 -0.4400 0.0000 C 0 0 0 0 0 0 1.2100 0.5100 0.0000 C 0 0 0 0 0 0 2.0300 0.9900 0.0000 C 0 0 0 0 0 0 2.8600 0.5100 0.0000 C 0 0 0 0 0 0 2.8600 -0.4400 0.0000 N 0 0 0 0 0 0 -1.2700 -0.9200 0.0000 C 0 0 0 0 0 0 -2.1000 -0.4400 0.0000 C 0 0 0 0 0 0 -2.1000 0.5100 0.0000 C 0 0 0 0 0 0 -1.2700 0.9900 0.0000 C 0 0 0 0 0 0 -2.9200 -0.9200 0.0000 O 0 0 0 0 0 0 -3.7500 -0.4400 0.0000 C 0 0 0 0 0 0 3.7500 -0.9900 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 12 1 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 M END > (1557) R102601 > (1557) C11H15ClN2O > (1557) 226.705673217773 > (1557) > (1557) 20 > (1557) E > (1557) 6 > (1557) MyriaScreenII > (1557) http://myriascreen.com/ > (1557) c12c([nH]cc2CCN)cc(cc1)OC.Cl > (1557) 2-(6-methoxyindol-3-yl)ethylamine, chloride > (1557) 3 > (1557) 4 > (1557) 3 > (1557) -3.57952046394348 > (1557) 2.37611961364746 > (1557) 1 > (1557) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -0.9200 1.9200 0.0000 C 0 0 0 0 0 0 -0.9200 0.9600 0.0000 C 0 0 0 0 0 0 -0.0900 0.4800 0.0000 N 0 0 0 0 0 0 0.7400 0.9600 0.0000 C 0 0 0 0 0 0 0.7400 1.9200 0.0000 C 0 0 0 0 0 0 1.5700 0.4800 0.0000 C 0 0 0 0 0 0 2.4000 0.9600 0.0000 N 0 0 0 0 0 0 -0.0900 -0.4800 0.0000 C 0 0 0 0 0 0 0.7400 -0.9600 0.0000 C 0 0 0 0 0 0 0.7400 -1.9200 0.0000 N 0 0 0 0 0 0 1.5700 -2.4000 0.0000 C 0 0 0 0 0 0 -0.0900 -2.4000 0.0000 C 0 0 0 0 0 0 -1.7500 0.4800 0.0000 C 0 0 0 0 0 0 -2.5800 0.9600 0.0000 C 0 0 0 0 0 0 -2.5800 1.9200 0.0000 C 0 0 0 0 0 0 -1.7500 2.4000 0.0000 C 0 0 0 0 0 0 2.5800 -0.6100 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 3 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (1558) R102687 > (1558) C13H16ClN3 > (1558) 249.742965698242 > (1558) > (1558) 20 > (1558) F > (1558) 6 > (1558) MyriaScreenII > (1558) http://myriascreen.com/ > (1558) c12c(n(c(c2)C#N)CCN(C)C)cccc1.Cl > (1558) 1-[2-(dimethylamino)ethyl]indole-2-carbonitrile, chloride > (1558) 3 > (1558) 4 > (1558) 2 > (1558) -4.32065200805664 > (1558) 3.70396184921265 > (1558) 0 > (1558) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1700 2.7500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 N 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 2.7500 0.0000 C 0 0 0 0 0 0 -1.3000 3.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 S 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 O 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 2.1700 -2.7500 0.0000 C 0 0 0 0 0 0 3.0300 -3.2500 0.0000 C 0 0 0 0 0 0 3.9000 -2.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 O 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 2.7500 0.0000 C 0 0 0 0 0 0 -3.0300 3.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 19 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (1559) R103179 > (1559) C18H18N2O2S > (1559) 326.419189453125 > (1559) > (1559) 20 > (1559) G > (1559) 6 > (1559) MyriaScreenII > (1559) http://myriascreen.com/ > (1559) c12c(N(CCC1)C(=S)NC(COc1ccccc1)=O)cccc2 > (1559) 2-phenoxy-N-(1,2,3,4-tetrahydroquinolylthioxomethyl)acetamide > (1559) 4 > (1559) 4 > (1559) 2 > (1559) -4.431800365448 > (1559) 3.15145874023438 > (1559) 2 > (1559) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 N 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 1.6600 0.9600 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 3.3300 0.9600 0.0000 C 0 0 0 0 0 0 2.5000 -0.4800 0.0000 N 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 1.9200 0.0000 C 0 0 0 0 0 0 -3.3300 0.9600 0.0000 C 0 0 0 0 0 0 -3.3300 -0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 -1.9200 0.0000 C 0 0 0 0 0 0 1.2900 -1.6000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 10 11 2 0 10 17 1 0 11 12 1 0 11 16 1 0 12 13 2 0 12 15 1 0 13 14 1 0 M END > (1560) R103780 > (1560) C15H23ClN2 > (1560) 266.813812255859 > (1560) > (1560) 20 > (1560) H > (1560) 6 > (1560) MyriaScreenII > (1560) http://myriascreen.com/ > (1560) c12c([nH]cc2CC(C)N)c(c(c(c1C)C)C)C.Cl > (1560) 1-(4,5,6,7-tetramethylindol-3-yl)prop-2-ylamine, chloride > (1560) 2 > (1560) 4 > (1560) 2 > (1560) -4.62103223800659 > (1560) 4.87569952011108 > (1560) 0 > (1560) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.3200 1.5400 0.0000 C 0 0 0 0 0 0 0.9000 2.3500 0.0000 N 0 0 0 0 0 0 1.8500 2.0600 0.0000 C 0 0 0 0 0 0 1.8500 1.0600 0.0000 C 0 0 0 0 0 0 0.9000 0.7600 0.0000 S 0 0 0 0 0 0 2.7200 0.5700 0.0000 C 0 0 0 0 0 0 3.5800 1.0600 0.0000 C 0 0 0 0 0 0 4.4700 0.5700 0.0000 S 0 0 0 0 0 0 5.3400 0.0500 0.0000 O 0 0 0 0 0 0 4.9700 1.4500 0.0000 O 0 0 0 0 0 0 3.9600 -0.3100 0.0000 C 0 0 0 0 0 0 3.5800 2.0600 0.0000 C 0 0 0 0 0 0 2.7200 2.5500 0.0000 C 0 0 0 0 0 0 -0.6800 1.5400 0.0000 N 0 0 0 0 0 0 -1.6700 1.5400 0.0000 C 0 0 0 0 0 0 -2.4200 0.6300 0.0000 C 0 0 0 0 0 0 -3.3600 0.9400 0.0000 C 0 0 0 0 0 0 -4.0900 0.2300 0.0000 C 0 0 0 0 0 0 -3.7800 -0.7300 0.0000 C 0 0 0 0 0 0 -4.4200 -1.6200 0.0000 N 0 0 0 0 0 0 -5.3400 -1.5900 0.0000 O 0 0 0 0 0 0 -4.4900 -2.5500 0.0000 O 0 0 0 0 0 0 -2.9200 -1.0100 0.0000 C 0 0 0 0 0 0 -2.2000 -0.3300 0.0000 C 0 0 0 0 0 0 -2.2600 2.3500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 3 4 1 0 3 13 2 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 8 10 2 0 8 11 1 0 12 13 1 0 14 15 1 0 15 16 1 0 15 25 2 0 16 17 2 0 16 24 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 23 1 0 20 21 1 0 20 22 2 0 23 24 2 0 M CHG 2 20 1 21 -1 M END > (1561) ST034105 > (1561) C15H11N3O5S2 > (1561) 377.401550292969 > (1561) > (1561) 20 > (1561) A > (1561) 7 > (1561) MyriaScreenII > (1561) http://myriascreen.com/ > (1561) c1(nc2ccc(S(=O)(=O)C)cc2s1)NC(c1ccc([N+]([O-])=O)cc1)=O > (1561) N-[6-(methylsulfonyl)benzothiazol-2-yl](4-nitrophenyl)carboxamide > (1561) 8 > (1561) 4 > (1561) 1 > (1561) -4.04711389541626 > (1561) 1.73004627227783 > (1561) 5 > (1561) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -0.6600 -1.9900 0.0000 N 0 0 0 0 0 0 -0.3500 -2.9400 0.0000 C 0 0 0 0 0 0 -1.1600 -3.5300 0.0000 S 0 0 0 0 0 0 -1.9700 -2.9400 0.0000 C 0 0 0 0 0 0 -1.6600 -1.9900 0.0000 C 0 0 0 0 0 0 -2.2400 -1.1900 0.0000 C 0 0 0 0 0 0 -3.2400 -1.2900 0.0000 C 0 0 0 0 0 0 -3.8300 -0.4900 0.0000 C 0 0 0 0 0 0 -3.4200 0.4300 0.0000 C 0 0 0 0 0 0 -4.0100 1.2400 0.0000 N 0 0 0 0 0 0 -3.6000 2.1400 0.0000 C 0 0 0 0 0 0 -2.6100 2.2500 0.0000 O 0 0 0 0 0 0 -4.1900 2.9500 0.0000 C 0 0 0 0 0 0 -3.7800 3.8700 0.0000 C 0 0 0 0 0 0 -2.4300 0.5400 0.0000 C 0 0 0 0 0 0 -1.8400 -0.2700 0.0000 C 0 0 0 0 0 0 0.5900 -3.2500 0.0000 N 0 0 0 0 0 0 1.3400 -2.5800 0.0000 N 0 0 0 0 0 0 2.2900 -2.8900 0.0000 C 0 0 0 0 0 0 2.5000 -3.8700 0.0000 O 0 0 0 0 0 0 3.0300 -2.2200 0.0000 C 0 0 0 0 0 0 3.9900 -2.5300 0.0000 C 0 0 0 0 0 0 4.1900 -3.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 16 2 0 7 8 2 0 8 9 1 0 9 10 1 0 9 15 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 16 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 M END > (1562) ST034131 > (1562) C16H20N4O2S > (1562) 332.426574707031 > (1562) > (1562) 20 > (1562) B > (1562) 7 > (1562) MyriaScreenII > (1562) http://myriascreen.com/ > (1562) n1c(scc1c1ccc(NC(=O)CC)cc1)NNC(=O)CCC > (1562) N-({4-[4-(propanoylamino)phenyl]-1,3-thiazol-2-yl}amino)butanamide > (1562) 6 > (1562) 4 > (1562) 4 > (1562) -3.86191987991333 > (1562) 2.15981888771057 > (1562) 2 > (1562) 3 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 0.9200 -0.6800 0.0000 C 0 0 0 0 0 0 0.3900 0.1700 0.0000 C 0 0 0 0 0 0 -0.5800 -0.1100 0.0000 C 0 0 0 0 0 0 -1.4100 0.3900 0.0000 C 0 0 0 0 0 0 -1.3700 1.4100 0.0000 C 0 0 0 0 0 0 -2.3500 1.6900 0.0000 C 0 0 0 0 0 0 -2.9500 0.9600 0.0000 C 0 0 0 0 0 0 -2.3800 0.1100 0.0000 S 0 0 0 0 0 0 -0.6200 -1.0700 0.0000 N 0 0 0 0 0 0 0.3200 -1.4600 0.0000 O 0 0 0 0 0 0 1.9300 -0.6800 0.0000 C 0 0 0 0 0 0 1.9300 0.3400 0.0000 Cl 0 0 0 0 0 0 2.9500 -0.6800 0.0000 Cl 0 0 0 0 0 0 1.9300 -1.6900 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 10 1 0 1 11 1 0 2 3 1 0 3 4 1 0 3 9 2 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 11 12 1 0 11 13 1 0 11 14 1 0 M END > (1563) ST034303 > (1563) C8H4Cl3NOS > (1563) 268.549987792969 > (1563) > (1563) 20 > (1563) C > (1563) 7 > (1563) MyriaScreenII > (1563) http://myriascreen.com/ > (1563) c1(cc(c2sccc2)no1)C(Cl)(Cl)Cl > (1563) 2-[5-(trichloromethyl)isoxazol-3-yl]thiophene > (1563) 2 > (1563) 4 > (1563) 1 > (1563) -4.10031270980835 > (1563) 3.95403361320496 > (1563) 1 > (1563) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 1.5800 -0.2300 0.0000 C 0 0 0 0 0 0 1.5800 0.7600 0.0000 C 0 0 0 0 0 0 0.7100 1.2400 0.0000 C 0 0 0 0 0 0 -0.1600 0.7600 0.0000 C 0 0 0 0 0 0 -0.1600 -0.2300 0.0000 C 0 0 0 0 0 0 -1.0100 -0.7500 0.0000 C 0 0 0 0 0 0 -1.8800 -0.2300 0.0000 C 0 0 0 0 0 0 -2.7500 -0.7500 0.0000 C 0 0 0 0 0 0 -1.8800 0.7600 0.0000 C 0 0 0 0 0 0 -1.0100 1.2400 0.0000 C 0 0 0 0 0 0 -1.0100 2.2400 0.0000 C 0 0 0 0 0 0 0.7100 -0.7500 0.0000 O 0 0 0 0 0 0 0.7100 2.2400 0.0000 O 0 0 0 0 0 0 1.7600 -1.2300 0.0000 C 0 0 0 0 0 0 0.8000 -1.4300 0.0000 Cl 0 0 0 0 0 0 2.7500 -1.0300 0.0000 Cl 0 0 0 0 0 0 1.9100 -2.2400 0.0000 Cl 0 0 0 0 0 0 2.4500 0.2500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 14 1 0 1 18 1 0 2 3 1 0 3 4 1 0 3 13 2 0 4 5 2 0 4 10 1 0 5 6 1 0 5 12 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 14 15 1 0 14 16 1 0 14 17 1 0 M END > (1564) ST034305 > (1564) C12H12Cl3NO2 > (1564) 308.590911865234 > (1564) > (1564) 20 > (1564) D > (1564) 7 > (1564) MyriaScreenII > (1564) http://myriascreen.com/ > (1564) C1(CC(Oc2c1c(C)cc(c2)C)(C(Cl)(Cl)Cl)N)=O > (1564) 2-amino-5,7-dimethyl-2-(trichloromethyl)chroman-4-one > (1564) 3 > (1564) 4 > (1564) 0 > (1564) -4.08664751052856 > (1564) 3.37782645225525 > (1564) 2 > (1564) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.9200 -2.1300 0.0000 C 0 0 0 0 0 0 -0.1000 -2.1300 0.0000 N 0 0 0 0 0 0 -0.5900 -1.2700 0.0000 C 0 0 0 0 0 0 -0.1000 -0.4100 0.0000 S 0 0 0 0 0 0 -1.5700 -1.2700 0.0000 N 0 0 0 0 0 0 -2.0700 -0.4100 0.0000 C 0 0 0 0 0 0 -3.0800 -0.4100 0.0000 C 0 0 0 0 0 0 -3.5700 0.4500 0.0000 C 0 0 0 0 0 0 -3.0800 1.3500 0.0000 C 0 0 0 0 0 0 -3.5700 2.2600 0.0000 C 0 0 0 0 0 0 -3.0800 3.1200 0.0000 O 0 0 0 0 0 0 -4.5800 2.2600 0.0000 O 0 0 0 0 0 0 -5.0800 3.1200 0.0000 C 0 0 0 0 0 0 -2.0700 1.3500 0.0000 C 0 0 0 0 0 0 -1.5700 0.4900 0.0000 C 0 0 0 0 0 0 1.4900 -2.9600 0.0000 S 0 0 0 0 0 0 2.4200 -2.6300 0.0000 C 0 0 0 0 0 0 2.4200 -1.6400 0.0000 C 0 0 0 0 0 0 3.3000 -1.1500 0.0000 C 0 0 0 0 0 0 3.3000 -0.1600 0.0000 C 0 0 0 0 0 0 4.1700 -1.6400 0.0000 C 0 0 0 0 0 0 4.1700 -2.6300 0.0000 C 0 0 0 0 0 0 5.0800 -3.1200 0.0000 C 0 0 0 0 0 0 3.3000 -3.1200 0.0000 C 0 0 0 0 0 0 1.4900 -1.3500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 25 2 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 6 15 2 0 7 8 2 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 10 12 1 0 12 13 1 0 14 15 1 0 16 17 1 0 17 18 2 0 17 24 1 0 18 19 1 0 18 25 1 0 19 20 1 0 19 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 M END > (1565) ST034359 > (1565) C18H17N3O2S2 > (1565) 371.484008789063 > (1565) > (1565) 20 > (1565) E > (1565) 7 > (1565) MyriaScreenII > (1565) http://myriascreen.com/ > (1565) c1(nc2c(cc(cc2s1)C)C)NC(Nc1ccc(C(=O)OC)cc1)=S > (1565) methyl 4-({[(4,6-dimethylbenzothiazol-2-yl)amino]thioxomethyl}amino)benzoate > (1565) 5 > (1565) 4 > (1565) 1 > (1565) -5.02750587463379 > (1565) 4.81407785415649 > (1565) 2 > (1565) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.9700 2.6700 0.0000 C 0 0 0 0 0 0 -2.1700 3.1400 0.0000 C 0 0 0 0 0 0 -1.3600 2.6700 0.0000 C 0 0 0 0 0 0 -1.3600 1.7400 0.0000 C 0 0 0 0 0 0 -2.1700 1.2700 0.0000 C 0 0 0 0 0 0 -2.9700 1.7400 0.0000 C 0 0 0 0 0 0 -0.5500 1.2700 0.0000 C 0 0 0 0 0 0 0.2600 1.7400 0.0000 O 0 0 0 0 0 0 -0.5500 0.3300 0.0000 N 0 0 0 0 0 0 -1.3800 -0.1400 0.0000 C 0 0 0 0 0 0 -1.3800 -1.0800 0.0000 C 0 0 0 0 0 0 0.2600 -1.0800 0.0000 C 0 0 0 0 0 0 0.7300 -1.9000 0.0000 C 0 0 0 0 0 0 1.6700 -1.9000 0.0000 N 0 0 0 0 0 0 2.0400 -1.0300 0.0000 C 0 0 0 0 0 0 2.9100 -0.6700 0.0000 C 0 0 0 0 0 0 3.7800 -1.0300 0.0000 C 0 0 0 0 0 0 3.7800 -2.7700 0.0000 C 0 0 0 0 0 0 2.9100 -3.1400 0.0000 C 0 0 0 0 0 0 2.0400 -2.7700 0.0000 C 0 0 0 0 0 0 0.2600 -2.7200 0.0000 O 0 0 0 0 0 0 0.2600 -0.1400 0.0000 N 0 0 0 0 0 0 -3.7800 3.1400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 23 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 22 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 22 2 0 13 14 1 0 13 21 2 0 14 15 1 0 14 20 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (1566) ST034397 > (1566) C17H18ClN3O2 > (1566) 331.801635742188 > (1566) > (1566) 20 > (1566) F > (1566) 7 > (1566) MyriaScreenII > (1566) http://myriascreen.com/ > (1566) c1(ccc(cc1)C(=O)n1nc(cc1)C(=O)N1CCCCCC1)Cl > (1566) 3-(azaperhydroepinylcarbonyl)pyrazolyl 4-chlorophenyl ketone > (1566) 5 > (1566) 4 > (1566) 1 > (1566) -4.80863952636719 > (1566) 4.34578227996826 > (1566) 2 > (1566) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 N 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 O 0 0 0 0 0 0 -0.8700 1.7500 0.0000 N 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 1.7500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 Cl 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 O 0 0 0 0 0 0 1.7300 -1.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 16 1 0 3 4 1 0 3 15 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 16 17 1 0 16 18 2 0 M END > (1567) ST034449 > (1567) C12H15ClN2O3 > (1567) 270.715484619141 > (1567) > (1567) 20 > (1567) G > (1567) 7 > (1567) MyriaScreenII > (1567) http://myriascreen.com/ > (1567) c1c(c(ccc1NC(NCCCC)=O)Cl)C(O)=O > (1567) 5-[(N-butylcarbamoyl)amino]-2-chlorobenzoic acid > (1567) 5 > (1567) 4 > (1567) 5 > (1567) -3.94866800308228 > (1567) 3.80853676795959 > (1567) 3 > (1567) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 N 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 O 0 0 0 0 0 0 -0.8700 1.7500 0.0000 N 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 Cl 0 0 0 0 0 0 4.3300 -0.2500 0.0000 Cl 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 O 0 0 0 0 0 0 3.4600 -1.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 19 1 0 3 4 1 0 3 18 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 19 20 2 0 19 21 1 0 M END > (1568) ST034451 > (1568) C14H10Cl2N2O3 > (1568) 325.150482177734 > (1568) > (1568) 20 > (1568) H > (1568) 7 > (1568) MyriaScreenII > (1568) http://myriascreen.com/ > (1568) c1c(c(ccc1NC(Nc1ccc(cc1)Cl)=O)Cl)C(O)=O > (1568) 2-chloro-5-{[N-(4-chlorophenyl)carbamoyl]amino}benzoic acid > (1568) 5 > (1568) 4 > (1568) 2 > (1568) -4.36089754104614 > (1568) 4.59188413619995 > (1568) 3 > (1568) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 1.5300 0.8600 0.0000 C 0 0 0 0 0 0 0.5400 1.1000 0.0000 C 0 0 0 0 0 0 -0.1400 0.3700 0.0000 C 0 0 0 0 0 0 -1.1200 0.6000 0.0000 C 0 0 0 0 0 0 -1.8100 -0.1200 0.0000 C 0 0 0 0 0 0 -2.7800 0.1100 0.0000 C 0 0 0 0 0 0 -3.0700 1.0700 0.0000 C 0 0 0 0 0 0 -2.3700 1.7900 0.0000 C 0 0 0 0 0 0 -1.4100 1.5600 0.0000 C 0 0 0 0 0 0 -3.4800 -0.6000 0.0000 C 0 0 0 0 0 0 -3.2000 -1.5600 0.0000 C 0 0 0 0 0 0 -2.2200 -1.7900 0.0000 C 0 0 0 0 0 0 -1.5400 -1.0700 0.0000 C 0 0 0 0 0 0 1.8200 -0.1100 0.0000 N 0 0 0 0 0 0 1.1200 -0.8200 0.0000 C 0 0 0 0 0 0 1.4100 -1.7800 0.0000 C 0 0 0 0 0 0 2.7900 -0.3300 0.0000 C 0 0 0 0 0 0 3.4800 0.3900 0.0000 C 0 0 0 0 0 0 2.2200 1.5800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 19 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 13 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 M END > (1569) ST034503 > (1569) C17H19NO > (1569) 253.343994140625 > (1569) > (1569) 20 > (1569) A > (1569) 8 > (1569) MyriaScreenII > (1569) http://myriascreen.com/ > (1569) C(/C=C\c1c2c(cccc2)ccc1)(N(CC)CC)=O > (1569) (2E)-N,N-diethyl-3-naphthylprop-2-enamide > (1569) 2 > (1569) 4 > (1569) 4 > (1569) -4.74044704437256 > (1569) 4.64534616470337 > (1569) 1 > (1569) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 3.4900 1.3100 0.0000 N 0 0 0 0 0 0 2.4700 1.3100 0.0000 C 0 0 0 0 0 0 1.9900 0.4500 0.0000 C 0 0 0 0 0 0 0.9900 0.4400 0.0000 C 0 0 0 0 0 0 0.4900 1.3000 0.0000 C 0 0 0 0 0 0 -0.5100 1.2700 0.0000 C 0 0 0 0 0 0 -0.9900 0.4000 0.0000 O 0 0 0 0 0 0 -2.0000 0.4000 0.0000 C 0 0 0 0 0 0 -2.4800 -0.4600 0.0000 C 0 0 0 0 0 0 -3.4900 -0.4600 0.0000 C 0 0 0 0 0 0 -3.9900 0.4000 0.0000 C 0 0 0 0 0 0 -3.4900 1.2600 0.0000 C 0 0 0 0 0 0 -2.5100 1.2600 0.0000 C 0 0 0 0 0 0 -4.0100 2.1500 0.0000 C 0 0 0 0 0 0 -2.0000 -1.3400 0.0000 C 0 0 0 0 0 0 -2.4800 -2.2100 0.0000 C 0 0 0 0 0 0 -0.9900 -1.3700 0.0000 C 0 0 0 0 0 0 -1.0300 2.1200 0.0000 O 0 0 0 0 0 0 0.9700 2.1800 0.0000 C 0 0 0 0 0 0 1.9700 2.1700 0.0000 C 0 0 0 0 0 0 3.9800 2.2100 0.0000 O 0 0 0 0 0 0 4.0100 0.4700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 2 0 2 3 2 0 2 20 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 19 1 0 6 7 1 0 6 18 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 15 16 1 0 15 17 1 0 19 20 2 0 M CHG 2 1 1 21 -1 M END > (1570) ST034542 > (1570) C17H17NO4 > (1570) 299.326324462891 > (1570) > (1570) 20 > (1570) B > (1570) 8 > (1570) MyriaScreenII > (1570) http://myriascreen.com/ > (1570) [N+](c1ccc(C(Oc2c(ccc(c2)C)C(C)C)=O)cc1)([O-])=O > (1570) 5-methyl-2-(methylethyl)phenyl 4-nitrobenzoate > (1570) 5 > (1570) 4 > (1570) 3 > (1570) -5.09922981262207 > (1570) 5.87946557998657 > (1570) 4 > (1570) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.4800 0.4500 0.0000 C 0 0 0 0 0 0 -1.0400 1.2400 0.0000 C 0 0 0 0 0 0 -1.9400 0.9400 0.0000 C 0 0 0 0 0 0 -1.9500 0.0200 0.0000 C 0 0 0 0 0 0 -1.0600 -0.2900 0.0000 S 0 0 0 0 0 0 -2.7700 -0.5100 0.0000 C 0 0 0 0 0 0 -2.7400 1.5100 0.0000 C 0 0 0 0 0 0 -0.7400 2.1700 0.0000 C 0 0 0 0 0 0 0.2000 2.3600 0.0000 O 0 0 0 0 0 0 -1.3800 2.9100 0.0000 N 0 0 0 0 0 0 1.3000 0.4500 0.0000 N 0 0 0 0 0 0 1.8000 -0.3700 0.0000 C 0 0 0 0 0 0 1.3200 -1.2100 0.0000 C 0 0 0 0 0 0 1.8100 -2.0400 0.0000 C 0 0 0 0 0 0 2.7700 -2.0200 0.0000 I 0 0 0 0 0 0 1.3500 -2.8800 0.0000 C 0 0 0 0 0 0 0.4000 -2.9100 0.0000 C 0 0 0 0 0 0 -0.1000 -2.0800 0.0000 C 0 0 0 0 0 0 0.3400 -1.2300 0.0000 C 0 0 0 0 0 0 2.7600 -0.3700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 6 1 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 1 0 12 20 2 0 13 14 1 0 13 19 2 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (1571) ST034560 > (1571) C14H13IN2O2S > (1571) 400.239959716797 > (1571) > (1571) 20 > (1571) C > (1571) 8 > (1571) MyriaScreenII > (1571) http://myriascreen.com/ > (1571) c1(c(c(C)c(s1)C)C(=O)N)NC(c1c(I)cccc1)=O > (1571) 2-[(2-iodophenyl)carbonylamino]-4,5-dimethylthiophene-3-carboxamide > (1571) 4 > (1571) 4 > (1571) 2 > (1571) -4.30555629730225 > (1571) 3.7037947177887 > (1571) 2 > (1571) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0200 -0.4600 0.0000 C 0 0 0 0 0 0 -0.5300 0.3900 0.0000 O 0 0 0 0 0 0 -1.5200 0.3900 0.0000 C 0 0 0 0 0 0 -2.0400 1.2600 0.0000 C 0 0 0 0 0 0 -3.0400 1.2200 0.0000 C 0 0 0 0 0 0 -3.5100 0.3400 0.0000 C 0 0 0 0 0 0 -3.0000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.0000 -0.4800 0.0000 C 0 0 0 0 0 0 -4.5100 0.3300 0.0000 Br 0 0 0 0 0 0 -1.5600 2.1600 0.0000 C 0 0 0 0 0 0 0.9800 -0.4300 0.0000 C 0 0 0 0 0 0 1.4900 -1.3200 0.0000 C 0 0 0 0 0 0 2.5100 -1.3000 0.0000 C 0 0 0 0 0 0 3.0100 -0.4400 0.0000 C 0 0 0 0 0 0 4.0000 -0.4300 0.0000 C 0 0 0 0 0 0 4.5100 -1.3200 0.0000 C 0 0 0 0 0 0 4.0000 -2.1600 0.0000 C 0 0 0 0 0 0 2.9900 -2.1600 0.0000 C 0 0 0 0 0 0 -0.4900 -1.3200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 19 2 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 10 1 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (1572) ST034600 > (1572) C16H13BrO2 > (1572) 317.182006835938 > (1572) > (1572) 20 > (1572) D > (1572) 8 > (1572) MyriaScreenII > (1572) http://myriascreen.com/ > (1572) C(Oc1c(cc(cc1)Br)C)(/C=C\c1ccccc1)=O > (1572) 4-bromo-2-methylphenyl (2E)-3-phenylprop-2-enoate > (1572) 2 > (1572) 4 > (1572) 3 > (1572) -4.95284700393677 > (1572) 5.64590120315552 > (1572) 2 > (1572) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -2.0200 -0.3900 0.0000 C 0 0 0 0 0 0 -1.4800 -1.2700 0.0000 C 0 0 0 0 0 0 -1.9400 -2.1500 0.0000 C 0 0 0 0 0 0 -2.9200 -2.1700 0.0000 C 0 0 0 0 0 0 -3.4700 -1.3300 0.0000 C 0 0 0 0 0 0 -2.9900 -0.4500 0.0000 C 0 0 0 0 0 0 -4.4800 -1.3700 0.0000 Br 0 0 0 0 0 0 -3.3900 -3.0800 0.0000 C 0 0 0 0 0 0 -0.4700 -1.2500 0.0000 O 0 0 0 0 0 0 0.0200 -0.3900 0.0000 C 0 0 0 0 0 0 0.9900 -0.3800 0.0000 C 0 0 0 0 0 0 1.4800 0.4900 0.0000 N 0 0 0 0 0 0 2.4800 0.4900 0.0000 C 0 0 0 0 0 0 2.9700 1.3500 0.0000 C 0 0 0 0 0 0 2.4800 2.2300 0.0000 C 0 0 0 0 0 0 2.9700 3.0800 0.0000 C 0 0 0 0 0 0 3.9600 3.0800 0.0000 C 0 0 0 0 0 0 4.4800 2.2100 0.0000 C 0 0 0 0 0 0 3.9800 1.3500 0.0000 C 0 0 0 0 0 0 1.4900 -1.2400 0.0000 O 0 0 0 0 0 0 -1.5500 0.5000 0.0000 C 0 0 0 0 0 0 -0.5300 0.5000 0.0000 C 0 0 0 0 0 0 -2.0600 1.3500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 21 22 1 0 21 23 1 0 M END > (1573) ST034629 > (1573) C19H22BrNO2 > (1573) 376.293212890625 > (1573) > (1573) 20 > (1573) E > (1573) 8 > (1573) MyriaScreenII > (1573) http://myriascreen.com/ > (1573) c1(c(cc(c(c1)Br)C)OCC(NCc1ccccc1)=O)C(C)C > (1573) 2-[4-bromo-5-methyl-2-(methylethyl)phenoxy]-N-benzylacetamide > (1573) 3 > (1573) 4 > (1573) 5 > (1573) -5.2367959022522 > (1573) 5.7465353012085 > (1573) 2 > (1573) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.2300 0.0000 0.0000 C 0 0 0 0 0 0 -0.3300 -0.8300 0.0000 S 0 0 0 0 0 0 -1.2700 -0.5200 0.0000 C 0 0 0 0 0 0 -1.2700 0.4900 0.0000 C 0 0 0 0 0 0 -0.3300 0.7800 0.0000 C 0 0 0 0 0 0 0.0000 1.7400 0.0000 Cl 0 0 0 0 0 0 -2.1600 0.9900 0.0000 C 0 0 0 0 0 0 -3.0200 0.4600 0.0000 C 0 0 0 0 0 0 -3.0200 -0.5200 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0200 0.0000 C 0 0 0 0 0 0 -3.9100 -0.9900 0.0000 O 0 0 0 0 0 0 -4.7800 -0.4600 0.0000 C 0 0 0 0 0 0 1.2300 0.0000 0.0000 C 0 0 0 0 0 0 1.7400 -0.8500 0.0000 N 0 0 0 0 0 0 2.7500 -0.8500 0.0000 C 0 0 0 0 0 0 3.2500 0.0000 0.0000 C 0 0 0 0 0 0 4.2600 0.0000 0.0000 C 0 0 0 0 0 0 4.7600 -0.8700 0.0000 C 0 0 0 0 0 0 4.2400 -1.7400 0.0000 C 0 0 0 0 0 0 3.2400 -1.7200 0.0000 C 0 0 0 0 0 0 4.7800 0.8600 0.0000 C 0 0 0 0 0 0 4.2700 1.7100 0.0000 C 0 0 0 0 0 0 3.2800 1.7400 0.0000 C 0 0 0 0 0 0 2.7600 0.8800 0.0000 C 0 0 0 0 0 0 1.7200 0.8600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 13 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 13 25 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 24 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (1574) ST034673 > (1574) C20H14ClNO2S > (1574) 367.855407714844 > (1574) > (1574) 20 > (1574) F > (1574) 8 > (1574) MyriaScreenII > (1574) http://myriascreen.com/ > (1574) c1(sc2cc(OC)ccc2c1Cl)C(Nc1c2c(cccc2)ccc1)=O > (1574) (3-chloro-6-methoxybenzo[b]thiophen-2-yl)-N-naphthylcarboxamide > (1574) 3 > (1574) 3 > (1574) 2 > (1574) -5.44654703140259 > (1574) 6.02202844619751 > (1574) 2 > (1574) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.8500 0.0000 C 0 0 0 0 0 0 -1.8400 0.0100 0.0000 S 0 0 0 0 0 0 -2.7800 0.3200 0.0000 C 0 0 0 0 0 0 -2.7800 1.3500 0.0000 C 0 0 0 0 0 0 -1.8400 1.6400 0.0000 C 0 0 0 0 0 0 -1.5000 2.5900 0.0000 Cl 0 0 0 0 0 0 -3.6600 1.8400 0.0000 C 0 0 0 0 0 0 -4.5300 1.3100 0.0000 C 0 0 0 0 0 0 -4.5300 0.3200 0.0000 C 0 0 0 0 0 0 -3.6600 -0.1600 0.0000 C 0 0 0 0 0 0 -5.4100 -0.1300 0.0000 O 0 0 0 0 0 0 -6.2800 0.3800 0.0000 C 0 0 0 0 0 0 -0.2700 0.8500 0.0000 C 0 0 0 0 0 0 0.2400 0.0000 0.0000 N 0 0 0 0 0 0 1.2400 0.0000 0.0000 C 0 0 0 0 0 0 1.7500 -0.8600 0.0000 C 0 0 0 0 0 0 2.7500 -0.8600 0.0000 C 0 0 0 0 0 0 3.2700 0.0000 0.0000 C 0 0 0 0 0 0 4.2600 0.0000 0.0000 N 0 0 0 0 0 0 4.7700 -0.8600 0.0000 C 0 0 0 0 0 0 5.7600 -0.8600 0.0000 C 0 0 0 0 0 0 6.2800 -1.7400 0.0000 C 0 0 0 0 0 0 5.7600 -2.5900 0.0000 C 0 0 0 0 0 0 4.7700 -2.5900 0.0000 C 0 0 0 0 0 0 4.2600 -1.7400 0.0000 C 0 0 0 0 0 0 2.7500 0.8500 0.0000 C 0 0 0 0 0 0 1.7500 0.8500 0.0000 C 0 0 0 0 0 0 0.2100 1.7100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 13 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 13 28 2 0 14 15 1 0 15 16 1 0 15 27 2 0 16 17 2 0 17 18 1 0 18 19 1 0 18 26 2 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 26 27 1 0 M END > (1575) ST034706 > (1575) C22H17ClN2O2S > (1575) 408.907958984375 > (1575) > (1575) 20 > (1575) G > (1575) 8 > (1575) MyriaScreenII > (1575) http://myriascreen.com/ > (1575) c1(sc2cc(OC)ccc2c1Cl)C(Nc1ccc(Nc2ccccc2)cc1)=O > (1575) (3-chloro-6-methoxybenzo[b]thiophen-2-yl)-N-[4-(phenylamino)phenyl]carboxamide > (1575) 4 > (1575) 3 > (1575) 2 > (1575) -5.61772727966309 > (1575) 6.15030717849731 > (1575) 2 > (1575) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.8000 0.1900 0.0000 N 0 0 0 0 0 0 0.0200 0.8400 0.0000 C 0 0 0 0 0 0 -0.9200 0.4900 0.0000 C 0 0 0 0 0 0 -1.1000 -0.4900 0.0000 C 0 0 0 0 0 0 -2.0600 -0.8300 0.0000 C 0 0 0 0 0 0 -2.8100 -0.1700 0.0000 C 0 0 0 0 0 0 -2.6200 0.8100 0.0000 C 0 0 0 0 0 0 -1.6800 1.1400 0.0000 C 0 0 0 0 0 0 -3.7700 -0.4700 0.0000 C 0 0 0 0 0 0 -2.2400 -1.8200 0.0000 Br 0 0 0 0 0 0 0.2100 1.8200 0.0000 O 0 0 0 0 0 0 1.7700 0.4300 0.0000 C 0 0 0 0 0 0 2.2900 -0.4100 0.0000 C 0 0 0 0 0 0 1.6400 -1.1700 0.0000 C 0 0 0 0 0 0 0.7100 -0.7900 0.0000 C 0 0 0 0 0 0 3.2900 -0.3900 0.0000 C 0 0 0 0 0 0 3.7700 0.4800 0.0000 C 0 0 0 0 0 0 3.2300 1.3200 0.0000 C 0 0 0 0 0 0 2.2400 1.3000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 15 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 2 0 6 9 1 0 7 8 1 0 12 13 2 0 12 19 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (1576) ST034719 > (1576) C16H14BrNO > (1576) 316.197296142578 > (1576) > (1576) 20 > (1576) H > (1576) 8 > (1576) MyriaScreenII > (1576) http://myriascreen.com/ > (1576) N1(C(c2cc(Br)c(cc2)C)=O)c2c(cccc2)CC1 > (1576) 3-bromo-4-methylphenyl indolinyl ketone > (1576) 2 > (1576) 4 > (1576) 1 > (1576) -4.79230737686157 > (1576) 5.01321268081665 > (1576) 1 > (1576) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.2300 0.4200 0.0000 C 0 0 0 0 0 0 0.2700 -0.4200 0.0000 N 0 0 0 0 0 0 1.2700 -0.4200 0.0000 C 0 0 0 0 0 0 1.7800 0.4400 0.0000 C 0 0 0 0 0 0 2.7700 0.3900 0.0000 C 0 0 0 0 0 0 3.2400 -0.4800 0.0000 C 0 0 0 0 0 0 2.7000 -1.3200 0.0000 C 0 0 0 0 0 0 1.7100 -1.2700 0.0000 C 0 0 0 0 0 0 1.1400 -2.1200 0.0000 Cl 0 0 0 0 0 0 4.2700 -0.5300 0.0000 Cl 0 0 0 0 0 0 3.3100 1.2500 0.0000 Cl 0 0 0 0 0 0 -1.2700 0.4000 0.0000 C 0 0 0 0 0 0 -1.7800 1.2600 0.0000 C 0 0 0 0 0 0 -2.7600 1.2300 0.0000 C 0 0 0 0 0 0 -3.2600 0.3700 0.0000 C 0 0 0 0 0 0 -2.7800 -0.4800 0.0000 C 0 0 0 0 0 0 -1.7900 -0.4900 0.0000 C 0 0 0 0 0 0 -4.2700 0.3400 0.0000 C 0 0 0 0 0 0 -3.2700 2.1200 0.0000 I 0 0 0 0 0 0 0.2300 1.3000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 20 2 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 11 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (1577) ST034755 > (1577) C14H9Cl3INO > (1577) 440.494171142578 > (1577) > (1577) 20 > (1577) A > (1577) 9 > (1577) MyriaScreenII > (1577) http://myriascreen.com/ > (1577) C(Nc1cc(Cl)c(cc1Cl)Cl)(c1cc(I)c(cc1)C)=O > (1577) (3-iodo-4-methylphenyl)-N-(2,4,5-trichlorophenyl)carboxamide > (1577) 2 > (1577) 3 > (1577) 1 > (1577) -5.33974933624268 > (1577) 6.55598783493042 > (1577) 1 > (1577) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.2300 -0.3600 0.0000 C 0 0 0 0 0 0 -0.3300 -1.2000 0.0000 S 0 0 0 0 0 0 -1.2700 -0.8800 0.0000 C 0 0 0 0 0 0 -1.2700 0.1300 0.0000 C 0 0 0 0 0 0 -0.3300 0.4100 0.0000 C 0 0 0 0 0 0 0.0000 1.3800 0.0000 Cl 0 0 0 0 0 0 -2.1500 0.6200 0.0000 C 0 0 0 0 0 0 -3.0100 0.1000 0.0000 C 0 0 0 0 0 0 -3.0100 -0.8800 0.0000 C 0 0 0 0 0 0 -2.1500 -1.3800 0.0000 C 0 0 0 0 0 0 -3.9100 -1.3500 0.0000 O 0 0 0 0 0 0 -4.7700 -0.8200 0.0000 C 0 0 0 0 0 0 1.2300 -0.3600 0.0000 C 0 0 0 0 0 0 1.7500 -1.2300 0.0000 N 0 0 0 0 0 0 2.7500 -1.2300 0.0000 C 0 0 0 0 0 0 3.2500 -0.3500 0.0000 C 0 0 0 0 0 0 2.7600 0.5200 0.0000 C 0 0 0 0 0 0 3.2400 1.3700 0.0000 C 0 0 0 0 0 0 4.2400 1.3700 0.0000 C 0 0 0 0 0 0 4.7700 0.5100 0.0000 C 0 0 0 0 0 0 4.2600 -0.3500 0.0000 C 0 0 0 0 0 0 1.7200 0.4900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 13 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 13 22 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (1578) ST034757 > (1578) C17H14ClNO2S > (1578) 331.822387695313 > (1578) > (1578) 20 > (1578) B > (1578) 9 > (1578) MyriaScreenII > (1578) http://myriascreen.com/ > (1578) c1(sc2cc(OC)ccc2c1Cl)C(NCc1ccccc1)=O > (1578) (3-chloro-6-methoxybenzo[b]thiophen-2-yl)-N-benzylcarboxamide > (1578) 3 > (1578) 4 > (1578) 3 > (1578) -4.89269590377808 > (1578) 4.85120582580566 > (1578) 2 > (1578) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.6000 -0.2700 0.0000 C 0 0 0 0 0 0 -1.7300 0.2700 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2200 0.0000 N 0 0 0 0 0 0 0.0000 0.2700 0.0000 N 0 0 0 0 0 0 0.8700 -0.2200 0.0000 C 0 0 0 0 0 0 1.7200 0.2700 0.0000 C 0 0 0 0 0 0 2.5900 -0.2200 0.0000 C 0 0 0 0 0 0 3.4600 0.2700 0.0000 C 0 0 0 0 0 0 3.4600 1.2600 0.0000 C 0 0 0 0 0 0 2.5900 1.7500 0.0000 C 0 0 0 0 0 0 1.7200 1.2600 0.0000 C 0 0 0 0 0 0 4.3300 1.7500 0.0000 Cl 0 0 0 0 0 0 0.8700 -1.2600 0.0000 O 0 0 0 0 0 0 -1.7300 1.2600 0.0000 O 0 0 0 0 0 0 -3.4600 0.2300 0.0000 C 0 0 0 0 0 0 -3.4600 1.2600 0.0000 Br 0 0 0 0 0 0 -4.3300 -0.2700 0.0000 C 0 0 0 0 0 0 -4.3300 -1.2600 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 20 1 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 13 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (1579) ST034957 > (1579) C14H10BrClN2O2 > (1579) 353.602386474609 > (1579) > (1579) 20 > (1579) C > (1579) 9 > (1579) MyriaScreenII > (1579) http://myriascreen.com/ > (1579) c1(C(NNC(c2ccc(cc2)Cl)=O)=O)c(Br)cccc1 > (1579) (2-bromophenyl)-N-[(4-chlorophenyl)carbonylamino]carboxamide > (1579) 4 > (1579) 4 > (1579) 2 > (1579) -4.03541278839111 > (1579) 3.18292951583862 > (1579) 2 > (1579) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.4600 -0.0400 0.0000 C 0 0 0 0 0 0 0.4000 -0.5400 0.0000 N 0 0 0 0 0 0 1.2700 -0.0400 0.0000 C 0 0 0 0 0 0 2.1400 -0.5400 0.0000 C 0 0 0 0 0 0 3.0000 -0.0200 0.0000 C 0 0 0 0 0 0 3.8700 -0.5000 0.0000 C 0 0 0 0 0 0 4.8100 -0.0700 0.0000 O 0 0 0 0 0 0 3.8700 -1.4700 0.0000 C 0 0 0 0 0 0 3.0000 0.9800 0.0000 C 0 0 0 0 0 0 2.1400 1.4700 0.0000 C 0 0 0 0 0 0 1.2700 0.9800 0.0000 C 0 0 0 0 0 0 -1.3300 -0.5400 0.0000 N 0 0 0 0 0 0 -2.2000 -0.0400 0.0000 C 0 0 0 0 0 0 -3.0600 -0.5400 0.0000 C 0 0 0 0 0 0 -3.9200 -0.0200 0.0000 C 0 0 0 0 0 0 -3.9200 0.9400 0.0000 C 0 0 0 0 0 0 -4.8100 1.4400 0.0000 F 0 0 0 0 0 0 -3.0600 1.4700 0.0000 C 0 0 0 0 0 0 -2.2000 0.9800 0.0000 C 0 0 0 0 0 0 -0.4600 0.9800 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 20 2 0 2 3 1 0 3 4 1 0 3 11 2 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 2 0 6 8 1 0 9 10 2 0 10 11 1 0 12 13 1 0 13 14 1 0 13 19 2 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 M END > (1580) ST034970 > (1580) C15H13FN2OS > (1580) 288.345489501953 > (1580) > (1580) 20 > (1580) D > (1580) 9 > (1580) MyriaScreenII > (1580) http://myriascreen.com/ > (1580) C(Nc1cc(C(=O)C)ccc1)(Nc1ccc(cc1)F)=S > (1580) 1-acetyl-3-({[(4-fluorophenyl)amino]thioxomethyl}amino)benzene > (1580) 3 > (1580) 4 > (1580) 1 > (1580) -4.19401025772095 > (1580) 3.51017928123474 > (1580) 1 > (1580) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.0400 -0.0200 0.0000 C 0 0 0 0 0 0 0.9000 -0.5100 0.0000 N 0 0 0 0 0 0 1.7600 -0.0100 0.0000 C 0 0 0 0 0 0 2.6300 -0.4900 0.0000 C 0 0 0 0 0 0 3.4900 0.0000 0.0000 C 0 0 0 0 0 0 4.3300 -0.5100 0.0000 Cl 0 0 0 0 0 0 3.4900 1.0100 0.0000 C 0 0 0 0 0 0 2.6100 1.4900 0.0000 C 0 0 0 0 0 0 1.7600 0.9700 0.0000 C 0 0 0 0 0 0 2.6300 -1.4900 0.0000 C 0 0 0 0 0 0 -0.8500 -0.5100 0.0000 N 0 0 0 0 0 0 -1.7000 -0.0200 0.0000 C 0 0 0 0 0 0 -1.7000 1.0000 0.0000 C 0 0 0 0 0 0 -2.5700 1.4900 0.0000 C 0 0 0 0 0 0 -3.4500 0.9600 0.0000 C 0 0 0 0 0 0 -4.3300 1.4600 0.0000 F 0 0 0 0 0 0 -3.4500 0.0000 0.0000 C 0 0 0 0 0 0 -2.5700 -0.5100 0.0000 C 0 0 0 0 0 0 0.0400 1.0000 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 19 2 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 10 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 M END > (1581) ST034972 > (1581) C14H12ClFN2S > (1581) 294.779876708984 > (1581) > (1581) 20 > (1581) E > (1581) 9 > (1581) MyriaScreenII > (1581) http://myriascreen.com/ > (1581) C(Nc1c(c(Cl)ccc1)C)(Nc1ccc(cc1)F)=S > (1581) [(3-chloro-2-methylphenyl)amino][(4-fluorophenyl)amino]methane-1-thione > (1581) 2 > (1581) 4 > (1581) 0 > (1581) -4.52990579605103 > (1581) 4.71705341339111 > (1581) 0 > (1581) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -2.1400 -0.0100 0.0000 C 0 0 0 0 0 0 -1.2700 0.4900 0.0000 C 0 0 0 0 0 0 -0.4100 0.0100 0.0000 N 0 0 0 0 0 0 0.4700 0.5300 0.0000 N 0 0 0 0 0 0 1.3400 0.0100 0.0000 C 0 0 0 0 0 0 2.2100 0.5300 0.0000 C 0 0 0 0 0 0 3.0800 0.0100 0.0000 C 0 0 0 0 0 0 3.9400 0.5000 0.0000 C 0 0 0 0 0 0 3.9400 1.5100 0.0000 O 0 0 0 0 0 0 4.7500 -0.0400 0.0000 O 0 0 0 0 0 0 1.3400 -0.9800 0.0000 O 0 0 0 0 0 0 -1.2700 1.5100 0.0000 O 0 0 0 0 0 0 -2.9900 0.4900 0.0000 C 0 0 0 0 0 0 -3.8600 -0.0100 0.0000 C 0 0 0 0 0 0 -3.8600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.9900 -1.5100 0.0000 C 0 0 0 0 0 0 -2.1400 -1.0000 0.0000 C 0 0 0 0 0 0 -4.7500 -1.4800 0.0000 Cl 0 0 0 0 0 0 -2.9800 1.4900 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 17 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 11 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 13 14 1 0 13 19 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (1582) ST034988 > (1582) C11H8Cl2N2O4 > (1582) 303.101013183594 > (1582) > (1582) 20 > (1582) F > (1582) 9 > (1582) MyriaScreenII > (1582) http://myriascreen.com/ > (1582) c1(C(NNC(/C=C\C(=O)O)=O)=O)c(cc(cc1)Cl)Cl > (1582) (2E)-3-{N-[(2,4-dichlorophenyl)carbonylamino]carbamoyl}prop-2-enoic acid > (1582) 6 > (1582) 4 > (1582) 5 > (1582) -3.07765555381775 > (1582) 1.06952571868896 > (1582) 4 > (1582) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 2.1700 0.2600 0.0000 C 0 0 0 0 0 0 1.3100 -0.2400 0.0000 C 0 0 0 0 0 0 0.4500 0.2500 0.0000 N 0 0 0 0 0 0 -0.4100 -0.2500 0.0000 C 0 0 0 0 0 0 -1.2800 0.2500 0.0000 C 0 0 0 0 0 0 -2.1400 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1400 -1.2600 0.0000 C 0 0 0 0 0 0 -1.2800 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4100 -1.2600 0.0000 C 0 0 0 0 0 0 -3.0200 0.2500 0.0000 C 0 0 0 0 0 0 -3.0200 1.2500 0.0000 C 0 0 0 0 0 0 -2.1400 1.7500 0.0000 C 0 0 0 0 0 0 -1.2800 1.2500 0.0000 C 0 0 0 0 0 0 1.3300 -1.2300 0.0000 O 0 0 0 0 0 0 1.6600 1.1300 0.0000 F 0 0 0 0 0 0 2.6800 -0.6000 0.0000 F 0 0 0 0 0 0 3.0200 0.7700 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 5 13 1 0 6 7 1 0 6 10 1 0 7 8 2 0 8 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 M END > (1583) ST035073 > (1583) C12H8F3NO > (1583) 239.196868896484 > (1583) > (1583) 20 > (1583) G > (1583) 9 > (1583) MyriaScreenII > (1583) http://myriascreen.com/ > (1583) C(C(Nc1c2c(cccc2)ccc1)=O)(F)(F)F > (1583) 2,2,2-trifluoro-N-naphthylacetamide > (1583) 2 > (1583) 4 > (1583) 0 > (1583) -4.00507926940918 > (1583) 3.92330837249756 > (1583) 1 > (1583) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.8900 0.2700 0.0000 C 0 0 0 0 0 0 0.0300 0.7700 0.0000 N 0 0 0 0 0 0 -0.8400 0.2700 0.0000 C 0 0 0 0 0 0 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 -2.5900 0.2700 0.0000 C 0 0 0 0 0 0 -3.4700 0.7500 0.0000 C 0 0 0 0 0 0 -4.3500 1.2400 0.0000 N 0 0 0 0 0 0 -2.5800 -0.7400 0.0000 C 0 0 0 0 0 0 -1.7100 -1.2400 0.0000 C 0 0 0 0 0 0 -0.8300 -0.7300 0.0000 C 0 0 0 0 0 0 1.7500 0.7600 0.0000 N 0 0 0 0 0 0 2.6100 0.2800 0.0000 C 0 0 0 0 0 0 2.6100 -0.7200 0.0000 C 0 0 0 0 0 0 3.4900 -1.2300 0.0000 C 0 0 0 0 0 0 4.3500 -0.7200 0.0000 C 0 0 0 0 0 0 4.3400 0.2800 0.0000 C 0 0 0 0 0 0 3.4700 0.7800 0.0000 C 0 0 0 0 0 0 0.8900 -0.7100 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 18 2 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 5 6 1 0 5 8 2 0 6 7 3 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (1584) ST035211 > (1584) C14H11N3S > (1584) 253.327560424805 > (1584) > (1584) 20 > (1584) H > (1584) 9 > (1584) MyriaScreenII > (1584) http://myriascreen.com/ > (1584) C(Nc1cc(C#N)ccc1)(Nc1ccccc1)=S > (1584) 3-{[(phenylamino)thioxomethyl]amino}benzenecarbonitrile > (1584) 3 > (1584) 4 > (1584) 0 > (1584) -3.91016793251038 > (1584) 2.91592574119568 > (1584) 0 > (1584) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.0200 1.3400 0.0000 C 0 0 0 0 0 0 -2.1600 0.8400 0.0000 C 0 0 0 0 0 0 -2.1800 -0.1700 0.0000 N 0 0 0 0 0 0 -1.3100 -0.6900 0.0000 C 0 0 0 0 0 0 -1.3100 -1.6900 0.0000 C 0 0 0 0 0 0 -0.4500 -2.1900 0.0000 C 0 0 0 0 0 0 0.4100 -1.6900 0.0000 C 0 0 0 0 0 0 1.2800 -2.2000 0.0000 O 0 0 0 0 0 0 2.1500 -1.7000 0.0000 C 0 0 0 0 0 0 2.1500 -0.7100 0.0000 C 0 0 0 0 0 0 3.0100 -0.2100 0.0000 C 0 0 0 0 0 0 3.8900 -0.7100 0.0000 C 0 0 0 0 0 0 3.8700 -1.7200 0.0000 C 0 0 0 0 0 0 3.0100 -2.2100 0.0000 C 0 0 0 0 0 0 0.4100 -0.6900 0.0000 C 0 0 0 0 0 0 -0.4500 -0.1900 0.0000 C 0 0 0 0 0 0 -1.3000 1.3400 0.0000 O 0 0 0 0 0 0 -2.5200 2.2100 0.0000 F 0 0 0 0 0 0 -3.8900 1.8400 0.0000 F 0 0 0 0 0 0 -3.5300 0.4700 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 15 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 M END > (1585) ST035225 > (1585) C14H10F3NO2 > (1585) 281.234161376953 > (1585) > (1585) 20 > (1585) A > (1585) 10 > (1585) MyriaScreenII > (1585) http://myriascreen.com/ > (1585) C(C(Nc1ccc(Oc2ccccc2)cc1)=O)(F)(F)F > (1585) 2,2,2-trifluoro-N-(4-phenoxyphenyl)acetamide > (1585) 3 > (1585) 4 > (1585) 0 > (1585) -4.25205087661743 > (1585) 4.27885389328003 > (1585) 2 > (1585) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.3100 0.0000 C 0 0 0 0 0 0 -2.9200 -0.9700 0.0000 C 0 0 0 0 0 0 -3.8800 -0.6600 0.0000 C 0 0 0 0 0 0 -4.0800 0.3000 0.0000 C 0 0 0 0 0 0 -3.3400 0.9600 0.0000 C 0 0 0 0 0 0 -2.3900 0.6600 0.0000 C 0 0 0 0 0 0 -1.6500 1.3400 0.0000 Cl 0 0 0 0 0 0 -5.0500 0.6100 0.0000 Cl 0 0 0 0 0 0 -4.6200 -1.3400 0.0000 Cl 0 0 0 0 0 0 -1.2200 -0.6200 0.0000 N 0 0 0 0 0 0 -0.4800 0.0400 0.0000 C 0 0 0 0 0 0 -0.6800 1.0300 0.0000 O 0 0 0 0 0 0 0.4600 -0.2400 0.0000 C 0 0 0 0 0 0 1.2100 0.4000 0.0000 O 0 0 0 0 0 0 2.1800 0.1000 0.0000 C 0 0 0 0 0 0 2.9200 0.7900 0.0000 C 0 0 0 0 0 0 3.8800 0.4800 0.0000 C 0 0 0 0 0 0 4.1000 -0.5100 0.0000 C 0 0 0 0 0 0 3.3500 -1.1600 0.0000 C 0 0 0 0 0 0 2.3900 -0.8600 0.0000 C 0 0 0 0 0 0 5.0500 -0.8400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (1586) ST035258 > (1586) C15H12Cl3NO2 > (1586) 344.623931884766 > (1586) > (1586) 20 > (1586) B > (1586) 10 > (1586) MyriaScreenII > (1586) http://myriascreen.com/ > (1586) c1(cc(Cl)c(cc1Cl)Cl)NC(=O)COc1ccc(cc1)C > (1586) 2-(4-methylphenoxy)-N-(2,4,5-trichlorophenyl)acetamide > (1586) 3 > (1586) 4 > (1586) 2 > (1586) -4.74554681777954 > (1586) 4.87155151367188 > (1586) 2 > (1586) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -0.1100 -0.6300 0.0000 C 0 0 0 0 0 0 -0.1100 0.3700 0.0000 C 0 0 0 0 0 0 0.7600 0.8700 0.0000 C 0 0 0 0 0 0 1.6300 0.3700 0.0000 C 0 0 0 0 0 0 1.6300 -0.6300 0.0000 C 0 0 0 0 0 0 0.7600 -1.1300 0.0000 O 0 0 0 0 0 0 2.5000 -1.1300 0.0000 N 0 0 0 0 0 0 2.5000 0.8700 0.0000 C 0 0 0 0 0 0 3.3700 1.3900 0.0000 N 0 0 0 0 0 0 0.7600 1.8700 0.0000 C 0 0 0 0 0 0 1.6200 2.3700 0.0000 C 0 0 0 0 0 0 2.4900 1.8600 0.0000 Cl 0 0 0 0 0 0 1.6200 3.3700 0.0000 C 0 0 0 0 0 0 0.7600 3.8700 0.0000 C 0 0 0 0 0 0 -0.1100 3.3700 0.0000 C 0 0 0 0 0 0 -0.1100 2.3600 0.0000 C 0 0 0 0 0 0 -1.0500 0.6800 0.0000 C 0 0 0 0 0 0 -1.6400 -0.1300 0.0000 N 0 0 0 0 0 0 -1.0500 -0.9400 0.0000 N 0 0 0 0 0 0 -1.2600 -1.9100 0.0000 C 0 0 0 0 0 0 -2.2100 -2.2200 0.0000 C 0 0 0 0 0 0 -2.4200 -3.2000 0.0000 C 0 0 0 0 0 0 -3.3700 -3.5000 0.0000 Cl 0 0 0 0 0 0 -1.6900 -3.8700 0.0000 C 0 0 0 0 0 0 -0.7300 -3.5600 0.0000 C 0 0 0 0 0 0 -0.5200 -2.5900 0.0000 C 0 0 0 0 0 0 -1.3600 1.6200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 2 0 10 16 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 2 0 17 27 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 26 1 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 M END > (1587) ST035313 > (1587) C20H14Cl2N4O > (1587) 397.262908935547 > (1587) > (1587) 20 > (1587) C > (1587) 10 > (1587) MyriaScreenII > (1587) http://myriascreen.com/ > (1587) c12c(C(C(C#N)=C(O2)N)c2c(Cl)cccc2)c(C)nn1c1cc(Cl)ccc1 > (1587) 6-amino-1-(3-chlorophenyl)-4-(2-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazol e-5-carbonitrile > (1587) 5 > (1587) 4 > (1587) 1 > (1587) -5.24496507644653 > (1587) 5.40061616897583 > (1587) 1 > (1587) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.6200 -1.7400 0.0000 N 0 0 0 0 0 0 -2.5800 -0.7200 0.0000 C 0 0 0 0 0 0 -1.7000 -0.2200 0.0000 C 0 0 0 0 0 0 -1.6900 0.7800 0.0000 C 0 0 0 0 0 0 -0.8100 1.2800 0.0000 N 0 0 0 0 0 0 0.0400 0.7800 0.0000 C 0 0 0 0 0 0 0.9000 1.2700 0.0000 N 0 0 0 0 0 0 1.7600 0.7700 0.0000 C 0 0 0 0 0 0 2.6500 1.2600 0.0000 C 0 0 0 0 0 0 3.5200 0.7600 0.0000 C 0 0 0 0 0 0 3.4900 -0.2300 0.0000 C 0 0 0 0 0 0 2.6300 -0.7200 0.0000 C 0 0 0 0 0 0 1.7600 -0.2100 0.0000 C 0 0 0 0 0 0 0.0400 -0.2100 0.0000 S 0 0 0 0 0 0 -2.5500 1.2700 0.0000 C 0 0 0 0 0 0 -3.4200 0.7700 0.0000 C 0 0 0 0 0 0 -3.4200 -0.2100 0.0000 C 0 0 0 0 0 0 -2.5400 2.2900 0.0000 C 0 0 0 0 0 0 -3.5200 -2.2100 0.0000 O 0 0 0 0 0 0 -1.7600 -2.2900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 2 0 2 3 2 0 2 17 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 1 0 6 7 1 0 6 14 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M CHG 2 1 1 19 -1 M END > (1588) ST035328 > (1588) C14H13N3O2S > (1588) 287.342254638672 > (1588) > (1588) 20 > (1588) D > (1588) 10 > (1588) MyriaScreenII > (1588) http://myriascreen.com/ > (1588) [N+](c1cc(NC(Nc2ccccc2)=S)c(cc1)C)([O-])=O > (1588) [(2-methyl-5-nitrophenyl)amino](phenylamino)methane-1-thione > (1588) 5 > (1588) 4 > (1588) 0 > (1588) -4.22296857833862 > (1588) 3.68992018699646 > (1588) 2 > (1588) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 2.0300 -1.2600 0.0000 C 0 0 0 0 0 0 1.5200 -0.4000 0.0000 C 0 0 0 0 0 0 2.0100 0.4600 0.0000 C 0 0 0 0 0 0 3.0000 0.4600 0.0000 C 0 0 0 0 0 0 3.5100 -0.4000 0.0000 C 0 0 0 0 0 0 3.0300 -1.2600 0.0000 C 0 0 0 0 0 0 4.5200 -0.4200 0.0000 C 0 0 0 0 0 0 0.5200 -0.4000 0.0000 N 0 0 0 0 0 0 0.0000 0.4500 0.0000 C 0 0 0 0 0 0 -0.9900 0.4400 0.0000 C 0 0 0 0 0 0 -1.4900 1.3000 0.0000 O 0 0 0 0 0 0 -2.5200 1.2900 0.0000 C 0 0 0 0 0 0 -3.0100 0.4300 0.0000 C 0 0 0 0 0 0 -4.0100 0.4100 0.0000 C 0 0 0 0 0 0 -4.5200 1.2700 0.0000 C 0 0 0 0 0 0 -4.0300 2.1400 0.0000 C 0 0 0 0 0 0 -3.0200 2.1500 0.0000 C 0 0 0 0 0 0 1.5000 -2.1500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 8 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (1589) ST035336 > (1589) C16H19NO > (1589) 241.332992553711 > (1589) > (1589) 20 > (1589) E > (1589) 10 > (1589) MyriaScreenII > (1589) http://myriascreen.com/ > (1589) c1(c(ccc(c1)C)NCCOc1ccccc1)C > (1589) (2,4-dimethylphenyl)(2-phenoxyethyl)amine > (1589) 2 > (1589) 4 > (1589) 3 > (1589) -4.70794773101807 > (1589) 5.19901704788208 > (1589) 1 > (1589) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.7100 0.0100 0.0000 C 0 0 0 0 0 0 0.2300 0.9000 0.0000 N 0 0 0 0 0 0 -0.7700 0.9000 0.0000 C 0 0 0 0 0 0 -1.2600 0.0300 0.0000 C 0 0 0 0 0 0 -2.2700 0.0300 0.0000 C 0 0 0 0 0 0 -2.7600 0.9000 0.0000 C 0 0 0 0 0 0 -2.2500 1.7500 0.0000 C 0 0 0 0 0 0 -1.2600 1.7500 0.0000 C 0 0 0 0 0 0 -0.7700 2.6400 0.0000 Cl 0 0 0 0 0 0 -3.7600 0.9000 0.0000 Cl 0 0 0 0 0 0 -2.7700 -0.8400 0.0000 Cl 0 0 0 0 0 0 1.7100 -0.0100 0.0000 C 0 0 0 0 0 0 2.2300 0.8600 0.0000 C 0 0 0 0 0 0 1.7600 1.7400 0.0000 C 0 0 0 0 0 0 2.2900 2.5900 0.0000 C 0 0 0 0 0 0 3.2800 2.5600 0.0000 C 0 0 0 0 0 0 3.7600 1.6800 0.0000 C 0 0 0 0 0 0 3.2300 0.8300 0.0000 C 0 0 0 0 0 0 2.1900 -0.8800 0.0000 C 0 0 0 0 0 0 1.6600 -1.7300 0.0000 C 0 0 0 0 0 0 2.1300 -2.6100 0.0000 C 0 0 0 0 0 0 3.1300 -2.6400 0.0000 C 0 0 0 0 0 0 3.6700 -1.7900 0.0000 C 0 0 0 0 0 0 3.1900 -0.9100 0.0000 C 0 0 0 0 0 0 0.1800 -0.8300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 25 2 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 11 1 0 6 7 1 0 6 10 1 0 7 8 2 0 8 9 1 0 12 13 1 0 12 19 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (1590) ST035353 > (1590) C20H14Cl3NO > (1590) 390.695404052734 > (1590) > (1590) 20 > (1590) F > (1590) 10 > (1590) MyriaScreenII > (1590) http://myriascreen.com/ > (1590) C(Nc1cc(Cl)c(cc1Cl)Cl)(C(c1ccccc1)c1ccccc1)=O > (1590) 2,2-diphenyl-N-(2,4,5-trichlorophenyl)acetamide > (1590) 2 > (1590) 3 > (1590) 1 > (1590) -5.8357105255127 > (1590) 7.50985097885132 > (1590) 1 > (1590) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 2.8300 1.9500 0.0000 N 0 0 0 0 0 0 2.8800 0.9300 0.0000 C 0 0 0 0 0 0 2.0300 0.3700 0.0000 C 0 0 0 0 0 0 2.0900 -0.6200 0.0000 C 0 0 0 0 0 0 1.2400 -1.1700 0.0000 N 0 0 0 0 0 0 0.3800 -0.7300 0.0000 C 0 0 0 0 0 0 0.3000 0.2400 0.0000 C 0 0 0 0 0 0 -0.6100 0.6900 0.0000 O 0 0 0 0 0 0 -1.4300 0.1400 0.0000 C 0 0 0 0 0 0 -2.3200 0.5900 0.0000 C 0 0 0 0 0 0 -3.1700 0.0300 0.0000 C 0 0 0 0 0 0 -3.1100 -0.9500 0.0000 C 0 0 0 0 0 0 -2.2000 -1.4100 0.0000 C 0 0 0 0 0 0 -1.3800 -0.8600 0.0000 C 0 0 0 0 0 0 -3.9400 -1.4700 0.0000 Cl 0 0 0 0 0 0 -2.3900 1.5900 0.0000 Cl 0 0 0 0 0 0 1.1300 0.8100 0.0000 C 0 0 0 0 0 0 -0.4700 -1.2900 0.0000 O 0 0 0 0 0 0 3.0000 -1.0700 0.0000 C 0 0 0 0 0 0 3.8200 -0.5100 0.0000 C 0 0 0 0 0 0 3.7600 0.4700 0.0000 C 0 0 0 0 0 0 3.0600 -2.0700 0.0000 O 0 0 0 0 0 0 3.9400 -2.5000 0.0000 C 0 0 0 0 0 0 1.9500 2.4100 0.0000 O 0 0 0 0 0 0 3.6800 2.5200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 24 1 0 1 25 2 0 2 3 2 0 2 21 1 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 1 0 6 7 1 0 6 18 2 0 7 8 1 0 7 17 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 10 16 1 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 M CHG 2 1 1 24 -1 M END > (1591) ST035355 > (1591) C16H14Cl2N2O5 > (1591) 385.203033447266 > (1591) > (1591) 20 > (1591) G > (1591) 10 > (1591) MyriaScreenII > (1591) http://myriascreen.com/ > (1591) [N+](c1cc(NC(C(Oc2c(cc(cc2)Cl)Cl)C)=O)c(cc1)OC)([O-])=O > (1591) 2-(2,4-dichlorophenoxy)-N-(2-methoxy-5-nitrophenyl)propanamide > (1591) 7 > (1591) 4 > (1591) 4 > (1591) -4.73310422897339 > (1591) 4.44704914093018 > (1591) 5 > (1591) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.7400 -0.4400 0.0000 C 0 0 0 0 0 0 0.2700 -1.3300 0.0000 N 0 0 0 0 0 0 -0.7300 -1.3300 0.0000 C 0 0 0 0 0 0 -1.2200 -0.4500 0.0000 C 0 0 0 0 0 0 -2.2000 -0.4500 0.0000 C 0 0 0 0 0 0 -2.7200 -1.3000 0.0000 C 0 0 0 0 0 0 -2.2200 -2.1600 0.0000 C 0 0 0 0 0 0 -1.2400 -2.1800 0.0000 C 0 0 0 0 0 0 -3.7400 -1.3000 0.0000 C 0 0 0 0 0 0 -2.7200 0.4300 0.0000 F 0 0 0 0 0 0 1.7700 -0.4300 0.0000 N 0 0 0 0 0 0 2.2500 0.4500 0.0000 C 0 0 0 0 0 0 1.7400 1.3200 0.0000 C 0 0 0 0 0 0 2.2300 2.1600 0.0000 C 0 0 0 0 0 0 3.2500 2.1800 0.0000 C 0 0 0 0 0 0 3.7400 1.3100 0.0000 C 0 0 0 0 0 0 3.2400 0.4400 0.0000 C 0 0 0 0 0 0 0.2200 0.3900 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 18 2 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 6 9 1 0 7 8 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (1592) ST035361 > (1592) C14H13FN2S > (1592) 260.335113525391 > (1592) > (1592) 20 > (1592) H > (1592) 10 > (1592) MyriaScreenII > (1592) http://myriascreen.com/ > (1592) C(Nc1cc(F)c(cc1)C)(Nc1ccccc1)=S > (1592) [(3-fluoro-4-methylphenyl)amino](phenylamino)methane-1-thione > (1592) 2 > (1592) 4 > (1592) 0 > (1592) -4.2562460899353 > (1592) 4.06875705718994 > (1592) 0 > (1592) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -1.7600 0.0000 0.0000 C 0 0 0 0 0 0 -0.7500 0.0000 0.0000 N 0 0 0 0 0 0 -0.2700 0.8700 0.0000 N 0 0 0 0 0 0 0.7300 0.8700 0.0000 C 0 0 0 0 0 0 1.2300 1.7300 0.0000 C 0 0 0 0 0 0 2.2300 1.7300 0.0000 C 0 0 0 0 0 0 2.7300 0.8700 0.0000 C 0 0 0 0 0 0 3.7400 0.8700 0.0000 I 0 0 0 0 0 0 2.2300 0.0000 0.0000 C 0 0 0 0 0 0 1.2300 0.0000 0.0000 C 0 0 0 0 0 0 -2.2600 0.8500 0.0000 C 0 0 0 0 0 0 -1.7800 1.7200 0.0000 O 0 0 0 0 0 0 -3.2600 0.8300 0.0000 O 0 0 0 0 0 0 -3.7400 -0.0500 0.0000 C 0 0 0 0 0 0 -2.2600 -0.8600 0.0000 C 0 0 0 0 0 0 -2.7600 -1.7300 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 11 1 0 1 15 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 10 2 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 16 3 0 M END > (1593) ST035374 > (1593) C10H8IN3O2 > (1593) 329.097015380859 > (1593) > (1593) 20 > (1593) A > (1593) 11 > (1593) MyriaScreenII > (1593) http://myriascreen.com/ > (1593) C(=N/Nc1ccc(cc1)I)(/C(=O)OC)C#N > (1593) methyl (2Z)-2-cyano-3-[(4-iodophenyl)amino]-3-azaprop-2-enoate > (1593) 5 > (1593) 4 > (1593) 2 > (1593) -3.67920756340027 > (1593) 2.45429587364197 > (1593) 2 > (1593) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -1.7600 -0.0100 0.0000 C 0 0 0 0 0 0 -2.7600 -0.0100 0.0000 C 0 0 0 0 0 0 -3.2500 0.8500 0.0000 O 0 0 0 0 0 0 -2.7600 1.7000 0.0000 C 0 0 0 0 0 0 -1.7400 1.7000 0.0000 C 0 0 0 0 0 0 -1.2500 0.8500 0.0000 C 0 0 0 0 0 0 -0.2400 0.8500 0.0000 C 0 0 0 0 0 0 0.2400 -0.0100 0.0000 C 0 0 0 0 0 0 1.2400 0.0000 0.0000 C 0 0 0 0 0 0 1.7500 -0.8800 0.0000 O 0 0 0 0 0 0 1.2500 -1.7500 0.0000 C 0 0 0 0 0 0 1.7400 -2.6100 0.0000 C 0 0 0 0 0 0 2.7500 -2.6000 0.0000 C 0 0 0 0 0 0 3.2500 -3.4700 0.0000 C 0 0 0 0 0 0 2.7400 -4.3400 0.0000 C 0 0 0 0 0 0 1.7400 -4.3200 0.0000 C 0 0 0 0 0 0 1.2400 -3.4700 0.0000 C 0 0 0 0 0 0 1.7300 0.8700 0.0000 C 0 0 0 0 0 0 1.2400 1.7300 0.0000 C 0 0 0 0 0 0 0.2300 1.7100 0.0000 C 0 0 0 0 0 0 -1.2500 2.5800 0.0000 C 0 0 0 0 0 0 -1.7600 3.4400 0.0000 C 0 0 0 0 0 0 -2.7600 3.4400 0.0000 C 0 0 0 0 0 0 -3.2500 2.5800 0.0000 C 0 0 0 0 0 0 -3.2200 4.3400 0.0000 N 0 0 0 0 0 0 -3.2200 -0.9100 0.0000 N 0 0 0 0 0 0 -1.2800 -0.9100 0.0000 C 0 0 0 0 0 0 -0.8000 -1.8100 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 2 26 1 0 3 4 1 0 4 5 2 0 4 24 1 0 5 6 1 0 5 21 1 0 6 7 1 0 7 8 2 0 7 20 1 0 8 9 1 0 9 10 1 0 9 18 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 19 20 2 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 27 28 3 0 M END > (1594) ST035430 > (1594) C23H19N3O2 > (1594) 369.422882080078 > (1594) > (1594) 20 > (1594) B > (1594) 11 > (1594) MyriaScreenII > (1594) http://myriascreen.com/ > (1594) C1(=C(Oc2c(C1c1cc(OCc3ccccc3)ccc1)ccc(N)c2)N)C#N > (1594) 2,7-diamino-4-[3-(phenylmethoxy)phenyl]-4H-chromene-3-carbonitrile > (1594) 5 > (1594) 4 > (1594) 3 > (1594) -4.97822904586792 > (1594) 4.6290225982666 > (1594) 2 > (1594) 4 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 2.1200 0.2400 0.0000 C 0 0 0 0 0 0 2.2600 -0.7600 0.0000 C 0 0 0 0 0 0 1.4700 -1.3800 0.0000 O 0 0 0 0 0 0 3.1900 -1.1200 0.0000 C 0 0 0 0 0 0 3.3400 -2.1000 0.0000 C 0 0 0 0 0 0 4.2700 -2.4700 0.0000 C 0 0 0 0 0 0 5.0500 -1.8400 0.0000 C 0 0 0 0 0 0 4.9000 -0.8500 0.0000 C 0 0 0 0 0 0 3.9700 -0.4900 0.0000 C 0 0 0 0 0 0 1.1900 0.6000 0.0000 C 0 0 0 0 0 0 0.4000 -0.0200 0.0000 N 0 0 0 0 0 0 -0.5300 0.3400 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2900 0.0000 N 0 0 0 0 0 0 -2.2400 0.0800 0.0000 C 0 0 0 0 0 0 -2.4000 1.0600 0.0000 C 0 0 0 0 0 0 -3.3200 1.4200 0.0000 C 0 0 0 0 0 0 -4.1100 0.8000 0.0000 C 0 0 0 0 0 0 -5.0500 1.1600 0.0000 Cl 0 0 0 0 0 0 -3.9600 -0.1900 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5500 0.0000 C 0 0 0 0 0 0 -0.6700 1.3300 0.0000 O 0 0 0 0 0 0 1.0400 1.5900 0.0000 C 0 0 0 0 0 0 1.8200 2.2100 0.0000 C 0 0 0 0 0 0 2.7500 1.8500 0.0000 C 0 0 0 0 0 0 2.9000 0.8600 0.0000 C 0 0 0 0 0 0 3.5400 2.4700 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 25 2 0 2 3 2 0 2 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 10 22 2 0 11 12 1 0 12 13 1 0 12 21 2 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 M END > (1595) ST035431 > (1595) C20H14Cl2N2O2 > (1595) 385.248840332031 > (1595) > (1595) 20 > (1595) C > (1595) 11 > (1595) MyriaScreenII > (1595) http://myriascreen.com/ > (1595) c1(C(=O)c2ccccc2)c(NC(Nc2ccc(Cl)cc2)=O)ccc(c1)Cl > (1595) [(4-chlorophenyl)amino]-N-[4-chloro-2-(phenylcarbonyl)phenyl]carboxamide > (1595) 4 > (1595) 4 > (1595) 1 > (1595) -5.27203559875488 > (1595) 5.76392602920532 > (1595) 2 > (1595) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.2000 0.2500 0.0000 N 0 0 0 0 0 0 -0.7900 -0.5600 0.0000 C 0 0 0 0 0 0 -1.7900 -0.4500 0.0000 C 0 0 0 0 0 0 -2.2000 0.4500 0.0000 C 0 0 0 0 0 0 -1.6100 1.2700 0.0000 C 0 0 0 0 0 0 -0.6200 1.1600 0.0000 O 0 0 0 0 0 0 -3.1900 0.5600 0.0000 C 0 0 0 0 0 0 -3.7800 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3800 -1.1600 0.0000 C 0 0 0 0 0 0 -2.3800 -1.2700 0.0000 C 0 0 0 0 0 0 0.7900 0.1400 0.0000 C 0 0 0 0 0 0 1.3800 0.9500 0.0000 C 0 0 0 0 0 0 2.3700 0.8500 0.0000 C 0 0 0 0 0 0 2.7800 -0.0700 0.0000 C 0 0 0 0 0 0 3.7800 -0.1700 0.0000 F 0 0 0 0 0 0 2.1800 -0.8800 0.0000 C 0 0 0 0 0 0 1.1900 -0.7700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 17 2 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 M END > (1596) ST035453 > (1596) C14H14FNO > (1596) 231.26969909668 > (1596) > (1596) 20 > (1596) D > (1596) 11 > (1596) MyriaScreenII > (1596) http://myriascreen.com/ > (1596) N(Cc1c(CO)cccc1)c1ccc(F)cc1 > (1596) (2-{[(4-fluorophenyl)amino]methyl}phenyl)methan-1-ol > (1596) 2 > (1596) 4 > (1596) 4 > (1596) -4.01337099075317 > (1596) 3.56260657310486 > (1596) 1 > (1596) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.8800 -1.2500 0.0000 C 0 0 0 0 0 0 0.3000 -2.0500 0.0000 N 0 0 0 0 0 0 -0.6500 -1.7400 0.0000 C 0 0 0 0 0 0 -0.6500 -0.7500 0.0000 C 0 0 0 0 0 0 0.3000 -0.4400 0.0000 C 0 0 0 0 0 0 0.7500 0.4400 0.0000 C 0 0 0 0 0 0 0.2100 1.2900 0.0000 C 0 0 0 0 0 0 0.6600 2.1800 0.0000 C 0 0 0 0 0 0 1.6600 2.2400 0.0000 C 0 0 0 0 0 0 2.2100 1.3900 0.0000 C 0 0 0 0 0 0 1.7500 0.5000 0.0000 C 0 0 0 0 0 0 -1.5100 -0.2500 0.0000 C 0 0 0 0 0 0 -2.3800 -0.7500 0.0000 C 0 0 0 0 0 0 -2.3800 -1.7400 0.0000 C 0 0 0 0 0 0 -1.5100 -2.2400 0.0000 C 0 0 0 0 0 0 1.8800 -1.2600 0.0000 C 0 0 0 0 0 0 2.4000 -0.4100 0.0000 O 0 0 0 0 0 0 2.3600 -2.1400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 16 1 0 2 3 1 0 3 4 2 0 3 15 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 18 1 0 M END > (1597) ST035564 > (1597) C16H13NO > (1597) 235.285354614258 > (1597) > (1597) 20 > (1597) E > (1597) 11 > (1597) MyriaScreenII > (1597) http://myriascreen.com/ > (1597) c1([nH]c2ccccc2c1c1ccccc1)C(=O)C > (1597) 2-acetyl-3-phenylindole > (1597) 2 > (1597) 4 > (1597) 1 > (1597) -4.46889495849609 > (1597) 4.3741283416748 > (1597) 1 > (1597) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.4200 -1.2400 0.0000 C 0 0 0 0 0 0 1.3100 -0.7500 0.0000 N 0 0 0 0 0 0 1.3300 0.2400 0.0000 C 0 0 0 0 0 0 2.2000 0.7300 0.0000 C 0 0 0 0 0 0 3.0500 0.2200 0.0000 I 0 0 0 0 0 0 2.2200 1.7300 0.0000 C 0 0 0 0 0 0 1.3800 2.2300 0.0000 C 0 0 0 0 0 0 0.4900 1.7500 0.0000 C 0 0 0 0 0 0 0.4700 0.7500 0.0000 C 0 0 0 0 0 0 0.4100 -2.2300 0.0000 C 0 0 0 0 0 0 -0.4900 -2.6900 0.0000 C 0 0 0 0 0 0 -0.5300 -3.6900 0.0000 C 0 0 0 0 0 0 0.3000 -4.2300 0.0000 C 0 0 0 0 0 0 1.2000 -3.7800 0.0000 C 0 0 0 0 0 0 1.2400 -2.7700 0.0000 C 0 0 0 0 0 0 0.2300 -5.2400 0.0000 F 0 0 0 0 0 0 -0.4300 -0.7100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 17 2 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 M END > (1598) ST035577 > (1598) C13H9FINO > (1598) 341.123474121094 > (1598) > (1598) 20 > (1598) F > (1598) 11 > (1598) MyriaScreenII > (1598) http://myriascreen.com/ > (1598) C(Nc1c(I)cccc1)(c1ccc(cc1)F)=O > (1598) (4-fluorophenyl)-N-(2-iodophenyl)carboxamide > (1598) 2 > (1598) 4 > (1598) 0 > (1598) -4.42841911315918 > (1598) 4.53287410736084 > (1598) 1 > (1598) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.0100 -0.5200 0.0000 C 0 0 0 0 0 0 0.8700 -1.0200 0.0000 N 0 0 0 0 0 0 1.7400 -0.5000 0.0000 C 0 0 0 0 0 0 2.6100 -1.0000 0.0000 C 0 0 0 0 0 0 3.4700 -0.5000 0.0000 C 0 0 0 0 0 0 3.4700 0.5000 0.0000 C 0 0 0 0 0 0 2.6100 0.9900 0.0000 C 0 0 0 0 0 0 1.7400 0.5000 0.0000 C 0 0 0 0 0 0 4.3400 1.0200 0.0000 C 0 0 0 0 0 0 4.3400 -1.0200 0.0000 F 0 0 0 0 0 0 -0.8600 -1.0200 0.0000 N 0 0 0 0 0 0 -1.7200 -0.5200 0.0000 C 0 0 0 0 0 0 -2.5900 -1.0200 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5200 0.0000 C 0 0 0 0 0 0 -3.4600 0.4700 0.0000 C 0 0 0 0 0 0 -4.3400 0.9700 0.0000 Cl 0 0 0 0 0 0 -2.5900 0.9700 0.0000 C 0 0 0 0 0 0 -1.7200 0.4700 0.0000 C 0 0 0 0 0 0 0.0100 0.4700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 19 2 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 6 9 1 0 7 8 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 M END > (1599) ST035995 > (1599) C14H12ClFN2O > (1599) 278.713256835938 > (1599) > (1599) 20 > (1599) G > (1599) 11 > (1599) MyriaScreenII > (1599) http://myriascreen.com/ > (1599) C(Nc1cc(F)c(cc1)C)(Nc1ccc(cc1)Cl)=O > (1599) [(4-chlorophenyl)amino]-N-(3-fluoro-4-methylphenyl)carboxamide > (1599) 3 > (1599) 4 > (1599) 0 > (1599) -4.4611234664917 > (1599) 4.7972264289856 > (1599) 1 > (1599) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.0100 -0.5200 0.0000 C 0 0 0 0 0 0 0.8700 -1.0100 0.0000 N 0 0 0 0 0 0 1.7400 -0.4900 0.0000 C 0 0 0 0 0 0 2.6000 -0.9900 0.0000 C 0 0 0 0 0 0 3.4600 -0.4900 0.0000 C 0 0 0 0 0 0 3.4600 0.5200 0.0000 C 0 0 0 0 0 0 2.6000 1.0100 0.0000 C 0 0 0 0 0 0 1.7400 0.5200 0.0000 C 0 0 0 0 0 0 4.3200 1.0100 0.0000 C 0 0 0 0 0 0 4.3200 -0.9900 0.0000 Br 0 0 0 0 0 0 -0.8500 -1.0100 0.0000 N 0 0 0 0 0 0 -1.7100 -0.5200 0.0000 C 0 0 0 0 0 0 -2.5800 -1.0100 0.0000 C 0 0 0 0 0 0 -3.4400 -0.5200 0.0000 C 0 0 0 0 0 0 -3.4400 0.5000 0.0000 C 0 0 0 0 0 0 -4.3200 0.9900 0.0000 Cl 0 0 0 0 0 0 -2.5800 0.9900 0.0000 C 0 0 0 0 0 0 -1.7100 0.4500 0.0000 C 0 0 0 0 0 0 0.0100 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 19 2 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 6 9 1 0 7 8 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 M END > (1600) ST035997 > (1600) C14H12BrClN2O > (1600) 339.618865966797 > (1600) > (1600) 20 > (1600) H > (1600) 11 > (1600) MyriaScreenII > (1600) http://myriascreen.com/ > (1600) C(Nc1cc(Br)c(cc1)C)(Nc1ccc(cc1)Cl)=O > (1600) N-(3-bromo-4-methylphenyl)[(4-chlorophenyl)amino]carboxamide > (1600) 3 > (1600) 4 > (1600) 0 > (1600) -4.76816892623901 > (1600) 5.50452470779419 > (1600) 1 > (1600) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -4.7600 0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 N 0 0 0 0 0 0 1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 5.6300 -0.5000 0.0000 C 0 0 0 0 0 0 5.6300 0.5000 0.0000 C 0 0 0 0 0 0 4.7600 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 S 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 O 0 0 0 0 0 0 -5.6300 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 25 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 24 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (1601) R105074 > (1601) C19H29N3O2S > (1601) 363.524291992188 > (1601) > (1601) 21 > (1601) A > (1601) 2 > (1601) MyriaScreenII > (1601) http://myriascreen.com/ > (1601) c1c(cc(c(c1)C(C)C)OCC(NNC(NC1CCCCC1)=S)=O)C > (1601) N-{[(cyclohexylamino)thioxomethyl]amino}-2-[5-methyl-2-(methylethyl)phenoxy]ac etamide > (1601) 5 > (1601) 4 > (1601) 6 > (1601) -4.7684121131897 > (1601) 4.41189050674438 > (1601) 2 > (1601) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 N 0 0 0 0 0 0 1.3000 1.0000 0.0000 S 0 0 0 0 0 0 1.3000 2.0000 0.0000 O 0 0 0 0 0 0 1.3000 0.0000 0.0000 O 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 4.7600 -1.0000 0.0000 Cl 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -0.5000 0.0000 O 0 0 0 0 0 0 -3.9000 -2.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 1 0 19 21 2 0 M END > (1602) R106739 > (1602) C14H18ClNO4S > (1602) 331.819946289063 > (1602) > (1602) 21 > (1602) B > (1602) 2 > (1602) MyriaScreenII > (1602) http://myriascreen.com/ > (1602) C1C(CCC(C1)CNS(=O)(=O)c1ccc(cc1)Cl)C(O)=O > (1602) 4-({[(4-chlorophenyl)sulfonyl]amino}methyl)cyclohexanecarboxylic acid > (1602) 5 > (1602) 4 > (1602) 4 > (1602) -4.30145120620728 > (1602) 3.74078488349915 > (1602) 4 > (1602) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 O 0 0 0 0 0 0 2.6000 0.5000 0.0000 O 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 O 0 0 0 0 0 0 -3.4600 -2.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 1 0 16 18 2 0 M END > (1603) R106747 > (1603) C13H23NO4 > (1603) 257.329956054688 > (1603) > (1603) 21 > (1603) C > (1603) 2 > (1603) MyriaScreenII > (1603) http://myriascreen.com/ > (1603) C1C(CCC(C1)CNC(=O)OC(C)(C)C)C(O)=O > (1603) 4-{[(tert-butoxy)carbonylamino]methyl}cyclohexanecarboxylic acid > (1603) 5 > (1603) 4 > (1603) 5 > (1603) -3.91395473480225 > (1603) 3.32875275611877 > (1603) 4 > (1603) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -3.7900 1.2100 0.0000 C 0 0 0 0 0 0 -3.7900 0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 -0.2400 0.0000 N 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 N 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 O 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 2.9400 0.2400 0.0000 O 0 0 0 0 0 0 3.7900 -0.2400 0.0000 C 0 0 0 0 0 0 3.7900 -1.2100 0.0000 C 0 0 0 0 0 0 4.6300 -1.7000 0.0000 C 0 0 0 0 0 0 5.4700 -1.2100 0.0000 C 0 0 0 0 0 0 5.4700 -0.2400 0.0000 C 0 0 0 0 0 0 4.6300 0.2400 0.0000 C 0 0 0 0 0 0 4.6300 1.2100 0.0000 Cl 0 0 0 0 0 0 -4.6300 -0.2400 0.0000 C 0 0 0 0 0 0 -5.4700 0.2400 0.0000 C 0 0 0 0 0 0 -5.4700 1.2100 0.0000 C 0 0 0 0 0 0 -4.6300 1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (1604) R109037 > (1604) C17H16ClN3O2 > (1604) 329.785766601563 > (1604) > (1604) 21 > (1604) D > (1604) 2 > (1604) MyriaScreenII > (1604) http://myriascreen.com/ > (1604) c12c([nH]c(n2)CCNC(=O)COc2ccccc2Cl)cccc1 > (1604) N-(2-benzimidazol-2-ylethyl)-2-(2-chlorophenoxy)acetamide > (1604) 5 > (1604) 4 > (1604) 5 > (1604) -4.55935001373291 > (1604) 4.0151424407959 > (1604) 2 > (1604) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.4200 0.7300 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 N 0 0 0 0 0 0 1.2600 0.7300 0.0000 C 0 0 0 0 0 0 2.1100 0.2400 0.0000 C 0 0 0 0 0 0 2.9500 0.7300 0.0000 O 0 0 0 0 0 0 3.7900 0.2400 0.0000 C 0 0 0 0 0 0 3.7900 -0.7300 0.0000 C 0 0 0 0 0 0 4.6300 -1.2200 0.0000 C 0 0 0 0 0 0 5.4800 -0.7300 0.0000 C 0 0 0 0 0 0 5.4800 0.2400 0.0000 C 0 0 0 0 0 0 4.6300 0.7300 0.0000 C 0 0 0 0 0 0 2.9500 -1.2200 0.0000 O 0 0 0 0 0 0 2.9500 -2.1900 0.0000 C 0 0 0 0 0 0 1.2600 1.7000 0.0000 O 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 0.7300 0.0000 C 0 0 0 0 0 0 -2.1100 1.7000 0.0000 N 0 0 0 0 0 0 -3.7900 1.7000 0.0000 C 0 0 0 0 0 0 -3.7900 0.7300 0.0000 C 0 0 0 0 0 0 -2.9500 0.2400 0.0000 N 0 0 0 0 0 0 -4.6300 0.2400 0.0000 C 0 0 0 0 0 0 -5.4800 0.7300 0.0000 C 0 0 0 0 0 0 -5.4800 1.7000 0.0000 C 0 0 0 0 0 0 -4.6300 2.1900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 2 3 1 0 3 4 1 0 3 14 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 12 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 15 16 1 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (1605) R109118 > (1605) C18H19N3O3 > (1605) 325.367279052734 > (1605) > (1605) 21 > (1605) E > (1605) 2 > (1605) MyriaScreenII > (1605) http://myriascreen.com/ > (1605) C(NC(COc1c(cccc1)OC)=O)Cc1nc2c([nH]1)cccc2 > (1605) N-(2-benzimidazol-2-ylethyl)-2-(2-methoxyphenoxy)acetamide > (1605) 6 > (1605) 4 > (1605) 6 > (1605) -4.3579683303833 > (1605) 3.26056861877441 > (1605) 3 > (1605) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -3.7000 1.4300 0.0000 C 0 0 0 0 0 0 -3.7000 0.4700 0.0000 C 0 0 0 0 0 0 -2.8800 0.0000 0.0000 C 0 0 0 0 0 0 -2.0600 0.4700 0.0000 C 0 0 0 0 0 0 -2.0600 1.4300 0.0000 C 0 0 0 0 0 0 -2.8800 1.9000 0.0000 C 0 0 0 0 0 0 -0.4100 1.4300 0.0000 C 0 0 0 0 0 0 -0.4100 0.4700 0.0000 C 0 0 0 0 0 0 -1.2300 0.0000 0.0000 S 0 0 0 0 0 0 0.4100 0.0000 0.0000 N 0 0 0 0 0 0 0.4100 -0.9500 0.0000 C 0 0 0 0 0 0 1.2300 -1.4300 0.0000 C 0 0 0 0 0 0 2.0600 -0.9500 0.0000 O 0 0 0 0 0 0 2.8800 -1.4300 0.0000 C 0 0 0 0 0 0 2.8800 -2.3800 0.0000 C 0 0 0 0 0 0 1.2300 -2.3800 0.0000 C 0 0 0 0 0 0 3.7000 -2.8500 0.0000 C 0 0 0 0 0 0 4.5300 -2.3800 0.0000 C 0 0 0 0 0 0 4.5300 -1.4300 0.0000 C 0 0 0 0 0 0 3.7000 -0.9500 0.0000 C 0 0 0 0 0 0 -0.4100 -1.4300 0.0000 O 0 0 0 0 0 0 0.4100 1.9000 0.0000 C 0 0 0 0 0 0 1.2300 1.4300 0.0000 N 0 0 0 0 0 0 0.4100 2.8500 0.0000 O 0 0 0 0 0 0 -4.5300 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 25 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 22 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 11 21 2 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 1 0 22 24 2 0 M END > (1606) R109827 > (1606) C19H18N2O3S > (1606) 354.429595947266 > (1606) > (1606) 21 > (1606) F > (1606) 2 > (1606) MyriaScreenII > (1606) http://myriascreen.com/ > (1606) C1C(Cc2c(C1)c(c(s2)NC(=O)c1oc2c(c1)cccc2)C(N)=O)C > (1606) 2-(benzo[d]furan-2-ylcarbonylamino)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophe ne-3-carboxamide > (1606) 5 > (1606) 4 > (1606) 2 > (1606) -4.58218002319336 > (1606) 4.00379657745361 > (1606) 3 > (1606) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 O 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 O 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 4.3300 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 O 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 18 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 17 1 0 11 12 2 0 12 13 1 0 12 16 1 0 13 14 2 0 14 15 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (1607) R109959 > (1607) C18H19NO3 > (1607) 297.353790283203 > (1607) > (1607) 21 > (1607) G > (1607) 2 > (1607) MyriaScreenII > (1607) http://myriascreen.com/ > (1607) c12c(OCC(O1)C(Nc1c(cc(cc1C)C)C)=O)cccc2 > (1607) 2H,3H-benzo[e]1,4-dioxin-2-yl-N-(2,4,6-trimethylphenyl)carboxamide > (1607) 4 > (1607) 4 > (1607) 1 > (1607) -4.61885786056519 > (1607) 4.48381185531616 > (1607) 3 > (1607) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 Cl 0 0 0 0 0 0 -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 1.7300 0.0000 0.0000 N 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 -1.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.5000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 18 1 0 16 17 1 0 M END > (1608) R110361 > (1608) C14H17Cl2NO2 > (1608) 302.199920654297 > (1608) > (1608) 21 > (1608) H > (1608) 2 > (1608) MyriaScreenII > (1608) http://myriascreen.com/ > (1608) c1c(ccc(c1Cl)OCC(=O)N1CCC(CC1)C)Cl > (1608) 2-(2,4-dichlorophenoxy)-1-(4-methylpiperidyl)ethan-1-one > (1608) 3 > (1608) 4 > (1608) 3 > (1608) -4.70598411560059 > (1608) 4.7546854019165 > (1608) 2 > (1608) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.3300 0.0000 0.0000 N 0 0 0 0 0 0 -4.1700 0.4800 0.0000 C 0 0 0 0 0 0 -4.1700 1.4500 0.0000 N 0 0 0 0 0 0 -2.5000 1.4500 0.0000 N 0 0 0 0 0 0 -2.5000 0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 0.0000 0.0000 N 0 0 0 0 0 0 -0.8400 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 O 0 0 0 0 0 0 1.6600 0.0000 0.0000 C 0 0 0 0 0 0 1.6600 -0.9700 0.0000 C 0 0 0 0 0 0 2.5000 -1.4500 0.0000 C 0 0 0 0 0 0 3.3300 -0.9700 0.0000 C 0 0 0 0 0 0 3.3300 0.0000 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 4.1700 0.4800 0.0000 C 0 0 0 0 0 0 4.1700 -1.4500 0.0000 C 0 0 0 0 0 0 -0.8400 1.4500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 18 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 17 1 0 14 15 2 0 14 16 1 0 M END > (1609) R111503 > (1609) C12H14N4O2 > (1609) 246.268920898438 > (1609) > (1609) 21 > (1609) A > (1609) 3 > (1609) MyriaScreenII > (1609) http://myriascreen.com/ > (1609) [nH]1cnnc1NC(COc1ccc(c(c1)C)C)=O > (1609) N-(4H-1,2,4-triazol-3-yl)-2-(3,4-dimethylphenoxy)acetamide > (1609) 6 > (1609) 4 > (1609) 3 > (1609) -3.18614196777344 > (1609) 0.817825317382813 > (1609) 2 > (1609) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7000 0.0000 O 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 1.7000 0.0000 C 0 0 0 0 0 0 0.4200 2.6700 0.0000 C 0 0 0 0 0 0 -0.4200 3.1600 0.0000 C 0 0 0 0 0 0 -1.2600 2.6700 0.0000 C 0 0 0 0 0 0 -1.2600 1.7000 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 Cl 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 N 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 1.2600 -2.6700 0.0000 S 0 0 0 0 0 0 2.1000 -3.1600 0.0000 C 0 0 0 0 0 0 2.9400 -2.6700 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 N 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 13 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 3 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 19 20 1 0 22 23 3 0 M END > (1610) R112534 > (1610) C17H10ClN3OS > (1610) 339.804718017578 > (1610) > (1610) 21 > (1610) B > (1610) 3 > (1610) MyriaScreenII > (1610) http://myriascreen.com/ > (1610) C1(=C(OC(=C(C1c1c(cccc1)Cl)C#N)c1sccc1)N)C#N > (1610) 2-amino-4-(2-chlorophenyl)-6-(2-thienyl)-4H-pyran-3,5-dicarbonitrile > (1610) 4 > (1610) 4 > (1610) 2 > (1610) -4.44459676742554 > (1610) 3.6219847202301 > (1610) 1 > (1610) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.2600 -2.4300 0.0000 N 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 N 0 0 0 0 0 0 -2.1000 -0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 -1.9400 0.0000 C 0 0 0 0 0 0 0.4200 -2.4300 0.0000 O 0 0 0 0 0 0 1.2600 -1.9400 0.0000 C 0 0 0 0 0 0 1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 1.2600 1.9400 0.0000 C 0 0 0 0 0 0 0.4200 2.4300 0.0000 C 0 0 0 0 0 0 -0.4200 1.9400 0.0000 C 0 0 0 0 0 0 -0.4200 0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 2.4300 0.0000 Cl 0 0 0 0 0 0 2.1000 2.4300 0.0000 Cl 0 0 0 0 0 0 2.1000 0.4900 0.0000 O 0 0 0 0 0 0 2.1000 -0.4900 0.0000 C 0 0 0 0 0 0 2.9400 -0.9700 0.0000 N 0 0 0 0 0 0 2.1000 -2.4300 0.0000 N 0 0 0 0 0 0 -2.9400 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 21 1 0 8 9 1 0 8 19 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 18 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 16 1 0 19 20 3 0 M END > (1611) R112577 > (1611) C14H10Cl2N4O2 > (1611) 337.16455078125 > (1611) > (1611) 21 > (1611) C > (1611) 3 > (1611) MyriaScreenII > (1611) http://myriascreen.com/ > (1611) [nH]1nc(c2c1OC(=C(C2c1c(c(cc(c1)Cl)Cl)O)C#N)N)C > (1611) 6-amino-4-(3,5-dichloro-2-hydroxyphenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-c arbonitrile > (1611) 6 > (1611) 4 > (1611) 2 > (1611) -3.68474626541138 > (1611) 2.45071363449097 > (1611) 2 > (1611) 4 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1100 -2.1900 0.0000 N 0 0 0 0 0 0 -1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 -1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 0.4200 -1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 -2.1900 0.0000 O 0 0 0 0 0 0 1.2600 -2.1900 0.0000 C 0 0 0 0 0 0 1.2600 -3.1600 0.0000 S 0 0 0 0 0 0 2.1100 -3.6500 0.0000 C 0 0 0 0 0 0 2.9500 -3.1600 0.0000 C 0 0 0 0 0 0 2.1100 -1.7000 0.0000 C 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 2.1100 -0.7300 0.0000 N 0 0 0 0 0 0 -0.4200 0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 1.2200 0.0000 C 0 0 0 0 0 0 -1.2600 2.1900 0.0000 C 0 0 0 0 0 0 -0.4200 2.6700 0.0000 C 0 0 0 0 0 0 0.4200 2.1900 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 1.2600 0.7300 0.0000 Cl 0 0 0 0 0 0 -0.4200 3.6500 0.0000 Cl 0 0 0 0 0 0 -2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 -0.7300 0.0000 N 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 15 1 0 5 6 2 0 5 13 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 3 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 22 1 0 19 20 2 0 20 21 1 0 23 24 3 0 M END > (1612) R112682 > (1612) C17H9Cl2N3OS > (1612) 374.249481201172 > (1612) > (1612) 21 > (1612) D > (1612) 3 > (1612) MyriaScreenII > (1612) http://myriascreen.com/ > (1612) NC1=C(C(C(=C(O1)c1sccc1)C#N)c1ccc(cc1Cl)Cl)C#N > (1612) 2-amino-4-(2,4-dichlorophenyl)-6-(2-thienyl)-4H-pyran-3,5-dicarbonitrile > (1612) 4 > (1612) 4 > (1612) 2 > (1612) -4.65612363815308 > (1612) 4.05431175231934 > (1612) 1 > (1612) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2400 0.0000 O 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 N 0 0 0 0 0 0 0.8400 1.2100 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 2.5100 0.2400 0.0000 N 0 0 0 0 0 0 3.3500 -0.2400 0.0000 C 0 0 0 0 0 0 4.1900 0.2400 0.0000 C 0 0 0 0 0 0 4.1900 1.2100 0.0000 O 0 0 0 0 0 0 3.3500 1.6900 0.0000 C 0 0 0 0 0 0 2.5100 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 1.6900 0.0000 S 0 0 0 0 0 0 -1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 0.2400 0.0000 C 0 0 0 0 0 0 -3.3500 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3500 -1.2100 0.0000 C 0 0 0 0 0 0 -2.5100 -1.6900 0.0000 C 0 0 0 0 0 0 -1.6700 -1.2100 0.0000 C 0 0 0 0 0 0 -4.1900 -1.6900 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (1613) R112925 > (1613) C13H14BrN3O2S > (1613) 356.243194580078 > (1613) > (1613) 21 > (1613) E > (1613) 3 > (1613) MyriaScreenII > (1613) http://myriascreen.com/ > (1613) o1c(nc(n1CN1CCOCC1)=S)c1ccc(cc1)Br > (1613) 5-(4-bromophenyl)-2-(morpholin-4-ylmethyl)-1,2,4-oxadiazoline-3-thione > (1613) 5 > (1613) 4 > (1613) 1 > (1613) -3.99140071868896 > (1613) 2.08316254615784 > (1613) 2 > (1613) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -4.1600 1.4400 0.0000 C 0 0 0 0 0 0 -4.1600 0.4800 0.0000 C 0 0 0 0 0 0 -3.3300 0.0000 0.0000 S 0 0 0 0 0 0 -2.5000 0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 1.4400 0.0000 C 0 0 0 0 0 0 -1.6600 0.0000 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 S 0 0 0 0 0 0 1.6600 0.0000 0.0000 C 0 0 0 0 0 0 1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 2.5000 -1.4400 0.0000 C 0 0 0 0 0 0 3.3300 -0.9600 0.0000 C 0 0 0 0 0 0 3.3300 0.0000 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 4.1600 -1.4400 0.0000 Br 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 17 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (1614) R126926 > (1614) C13H11BrOS2 > (1614) 327.265747070313 > (1614) > (1614) 21 > (1614) F > (1614) 3 > (1614) MyriaScreenII > (1614) http://myriascreen.com/ > (1614) c1csc(c1)C(CCSc1ccc(cc1)Br)=O > (1614) 3-(4-bromophenylthio)-1-(2-thienyl)propan-1-one > (1614) 1 > (1614) 4 > (1614) 4 > (1614) -4.73567152023315 > (1614) 4.98583698272705 > (1614) 1 > (1614) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -2.0200 1.1600 0.0000 C 0 0 0 0 0 0 -2.0200 0.2300 0.0000 C 0 0 0 0 0 0 -1.2100 -0.2300 0.0000 S 0 0 0 0 0 0 -0.4000 0.2300 0.0000 C 0 0 0 0 0 0 -0.4000 1.1600 0.0000 N 0 0 0 0 0 0 0.4000 -0.2300 0.0000 C 0 0 0 0 0 0 1.2100 0.2300 0.0000 C 0 0 0 0 0 0 2.0200 -0.2300 0.0000 C 0 0 0 0 0 0 2.8200 0.2300 0.0000 O 0 0 0 0 0 0 3.6300 -0.2300 0.0000 C 0 0 0 0 0 0 3.6300 -1.1600 0.0000 C 0 0 0 0 0 0 2.0200 -1.1600 0.0000 C 0 0 0 0 0 0 0.4000 -1.1600 0.0000 C 0 0 0 0 0 0 -0.4000 -1.6300 0.0000 N 0 0 0 0 0 0 -2.8200 -0.2300 0.0000 C 0 0 0 0 0 0 -3.6300 0.2300 0.0000 C 0 0 0 0 0 0 -3.6300 1.1600 0.0000 C 0 0 0 0 0 0 -2.8200 1.6300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 13 1 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 3 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (1615) R127043 > (1615) C14H8N2OS > (1615) 252.296401977539 > (1615) > (1615) 21 > (1615) G > (1615) 3 > (1615) MyriaScreenII > (1615) http://myriascreen.com/ > (1615) c12c(sc(n2)/C(=C\c2occc2)C#N)cccc1 > (1615) (2E)-2-benzothiazol-2-yl-3-(2-furyl)prop-2-enenitrile > (1615) 3 > (1615) 4 > (1615) 2 > (1615) -4.3156943321228 > (1615) 3.82286286354065 > (1615) 1 > (1615) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 16 0 0 0 0 0 0 0 0999 V2000 -0.4400 -1.4100 0.0000 O 0 0 0 0 0 0 -1.3800 -1.5800 0.0000 C 0 0 0 0 0 0 -2.0000 -0.8400 0.0000 C 0 0 0 0 0 0 -0.7300 0.2200 0.0000 C 0 0 0 0 0 0 -0.1200 -0.5100 0.0000 C 0 0 0 0 0 0 0.8200 -0.3500 0.0000 C 0 0 0 0 0 0 1.6500 0.1300 0.0000 N 0 0 0 0 0 0 2.4800 -0.3500 0.0000 C 0 0 0 0 0 0 3.3100 0.1300 0.0000 C 0 0 0 0 0 0 1.6600 1.0800 0.0000 C 0 0 0 0 0 0 2.4800 1.5600 0.0000 C 0 0 0 0 0 0 1.6500 -0.8300 0.0000 C 0 0 0 0 0 0 2.4800 -1.3100 0.0000 C 0 0 0 0 0 0 -1.7100 -2.4800 0.0000 N 0 0 0 0 0 0 -1.0900 -3.2100 0.0000 O 0 0 0 0 0 0 -2.6500 -2.6400 0.0000 O 0 0 0 0 0 0 -2.4900 2.0600 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 10 1 0 7 12 1 0 8 9 1 0 10 11 1 0 12 13 1 0 14 15 2 0 14 16 1 0 M CHG 4 7 1 14 1 16 -1 17 -1 M END > (1616) R127124 > (1616) C11H19BrN2O3 > (1616) 307.187530517578 > (1616) > (1616) 21 > (1616) H > (1616) 3 > (1616) MyriaScreenII > (1616) http://myriascreen.com/ > (1616) o1c(ccc1C[N+](CC)(CC)CC)[N+](=O)[O-].[Br-] > (1616) triethyl[(5-nitro(2-furyl))methyl]amine, bromide > (1616) 5 > (1616) 4 > (1616) 4 > (1616) -4.05243301391602 > (1616) 4.78571462631226 > (1616) 3 > (1616) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.0000 2.6500 0.0000 C 0 0 0 0 0 0 0.0000 1.6900 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 N 0 0 0 0 0 0 1.6700 1.6900 0.0000 C 0 0 0 0 0 0 1.6700 2.6500 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -1.6900 0.0000 C 0 0 0 0 0 0 1.6700 -1.2100 0.0000 C 0 0 0 0 0 0 1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -2.6500 0.0000 N 0 0 0 0 0 0 1.6700 -3.1400 0.0000 O 0 0 0 0 0 0 0.0000 -3.1400 0.0000 O 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 1.6900 0.0000 C 0 0 0 0 0 0 -1.6700 2.6500 0.0000 C 0 0 0 0 0 0 -0.8400 3.1400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 14 2 0 15 16 2 0 16 17 1 0 17 18 2 0 M CHG 2 12 1 13 -1 M END > (1617) R127132 > (1617) C13H9N3O2 > (1617) 239.233474731445 > (1617) > (1617) 21 > (1617) A > (1617) 4 > (1617) MyriaScreenII > (1617) http://myriascreen.com/ > (1617) c12c(n(cn2)c2ccc(cc2)[N+]([O-])=O)cccc1 > (1617) (4-nitrophenyl)benzimidazole > (1617) 5 > (1617) 4 > (1617) 0 > (1617) -4.13564491271973 > (1617) 3.47328090667725 > (1617) 2 > (1617) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.8500 1.1800 0.0000 C 0 0 0 0 0 0 -2.8500 0.2300 0.0000 C 0 0 0 0 0 0 -2.0400 -0.2400 0.0000 S 0 0 0 0 0 0 -1.2200 0.2300 0.0000 C 0 0 0 0 0 0 -1.2200 1.1800 0.0000 N 0 0 0 0 0 0 -0.4100 -0.2300 0.0000 C 0 0 0 0 0 0 0.4100 0.2300 0.0000 C 0 0 0 0 0 0 1.2200 -0.2300 0.0000 C 0 0 0 0 0 0 1.2200 -1.1800 0.0000 C 0 0 0 0 0 0 2.8500 -1.1800 0.0000 C 0 0 0 0 0 0 2.8500 -0.2300 0.0000 C 0 0 0 0 0 0 2.0400 0.2300 0.0000 O 0 0 0 0 0 0 3.6600 0.2300 0.0000 N 0 0 0 0 0 0 4.4800 -0.2300 0.0000 O 0 0 0 0 0 0 3.6600 1.1800 0.0000 O 0 0 0 0 0 0 -0.4100 -1.1800 0.0000 C 0 0 0 0 0 0 -1.2200 -1.6500 0.0000 N 0 0 0 0 0 0 -3.6600 -0.2400 0.0000 C 0 0 0 0 0 0 -4.4800 0.2300 0.0000 C 0 0 0 0 0 0 -4.4800 1.1800 0.0000 C 0 0 0 0 0 0 -3.6600 1.6500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 16 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 2 0 16 17 3 0 18 19 2 0 19 20 1 0 20 21 2 0 M CHG 2 13 1 14 -1 M END > (1618) R127183 > (1618) C14H7N3O3S > (1618) 297.294006347656 > (1618) > (1618) 21 > (1618) B > (1618) 4 > (1618) MyriaScreenII > (1618) http://myriascreen.com/ > (1618) c12c(sc(n2)/C(=C\c2ccc(o2)[N+]([O-])=O)C#N)cccc1 > (1618) (2E)-2-benzothiazol-2-yl-3-(5-nitro(2-furyl))prop-2-enenitrile > (1618) 6 > (1618) 4 > (1618) 2 > (1618) -4.34431505203247 > (1618) 3.65692853927612 > (1618) 3 > (1618) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -2.4300 1.1700 0.0000 C 0 0 0 0 0 0 -2.4300 0.2300 0.0000 C 0 0 0 0 0 0 -1.6200 -0.2300 0.0000 S 0 0 0 0 0 0 -0.8100 0.2300 0.0000 C 0 0 0 0 0 0 -0.8100 1.1700 0.0000 N 0 0 0 0 0 0 0.0000 -0.2300 0.0000 C 0 0 0 0 0 0 0.8100 0.2300 0.0000 C 0 0 0 0 0 0 1.6200 -0.2300 0.0000 C 0 0 0 0 0 0 1.6200 -1.1700 0.0000 C 0 0 0 0 0 0 3.2400 -1.1700 0.0000 C 0 0 0 0 0 0 3.2400 -0.2300 0.0000 C 0 0 0 0 0 0 2.4300 0.2300 0.0000 O 0 0 0 0 0 0 4.0500 0.2300 0.0000 Br 0 0 0 0 0 0 0.0000 -1.1700 0.0000 C 0 0 0 0 0 0 -0.8100 -1.6400 0.0000 N 0 0 0 0 0 0 -3.2400 -0.2300 0.0000 C 0 0 0 0 0 0 -4.0500 0.2300 0.0000 C 0 0 0 0 0 0 -4.0500 1.1700 0.0000 C 0 0 0 0 0 0 -3.2400 1.6400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 14 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 14 15 3 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (1619) R127205 > (1619) C14H7BrN2OS > (1619) 331.192474365234 > (1619) > (1619) 21 > (1619) C > (1619) 4 > (1619) MyriaScreenII > (1619) http://myriascreen.com/ > (1619) c12c(sc(n2)/C(=C\c2ccc(o2)Br)C#N)cccc1 > (1619) (2E)-2-benzothiazol-2-yl-3-(5-bromo(2-furyl))prop-2-enenitrile > (1619) 3 > (1619) 4 > (1619) 2 > (1619) -4.61873579025269 > (1619) 4.4711742401123 > (1619) 1 > (1619) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -2.4300 1.1700 0.0000 C 0 0 0 0 0 0 -2.4300 0.2300 0.0000 C 0 0 0 0 0 0 -1.6200 -0.2300 0.0000 S 0 0 0 0 0 0 -0.8100 0.2300 0.0000 C 0 0 0 0 0 0 -0.8100 1.1700 0.0000 N 0 0 0 0 0 0 0.0000 -0.2300 0.0000 C 0 0 0 0 0 0 0.8100 0.2300 0.0000 C 0 0 0 0 0 0 1.6200 -0.2300 0.0000 C 0 0 0 0 0 0 1.6200 -1.1700 0.0000 C 0 0 0 0 0 0 3.2400 -1.1700 0.0000 C 0 0 0 0 0 0 3.2400 -0.2300 0.0000 C 0 0 0 0 0 0 2.4300 0.2300 0.0000 O 0 0 0 0 0 0 4.0500 0.2300 0.0000 C 0 0 0 0 0 0 0.0000 -1.1700 0.0000 C 0 0 0 0 0 0 -0.8100 -1.6400 0.0000 N 0 0 0 0 0 0 -3.2400 -0.2300 0.0000 C 0 0 0 0 0 0 -4.0500 0.2300 0.0000 C 0 0 0 0 0 0 -4.0500 1.1700 0.0000 C 0 0 0 0 0 0 -3.2400 1.6400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 14 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 14 15 3 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (1620) R127221 > (1620) C15H10N2OS > (1620) 266.323272705078 > (1620) > (1620) 21 > (1620) D > (1620) 4 > (1620) MyriaScreenII > (1620) http://myriascreen.com/ > (1620) c12c(sc(n2)/C(=C\c2ccc(o2)C)C#N)cccc1 > (1620) (2E)-2-benzothiazol-2-yl-3-(5-methyl(2-furyl))prop-2-enenitrile > (1620) 3 > (1620) 4 > (1620) 2 > (1620) -4.53723287582397 > (1620) 4.28917598724365 > (1620) 1 > (1620) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.8300 -0.9600 0.0000 S 0 0 0 0 0 0 -1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -3.3300 0.4800 0.0000 C 0 0 0 0 0 0 -3.3300 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 -0.9600 0.0000 O 0 0 0 0 0 0 -0.8300 -1.9200 0.0000 O 0 0 0 0 0 0 -0.8300 0.0000 0.0000 O 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 1.6600 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.9600 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 2.5000 0.9600 0.0000 N 0 0 0 0 0 0 3.3300 0.4800 0.0000 O 0 0 0 0 0 0 2.5000 1.9200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 2 0 1 9 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 5 6 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 15 17 2 0 M CHG 2 15 1 16 -1 M END > (1621) R127566 > (1621) C10H7NO5S > (1621) 253.235321044922 > (1621) > (1621) 21 > (1621) E > (1621) 4 > (1621) MyriaScreenII > (1621) http://myriascreen.com/ > (1621) S(c1ccco1)(=O)(=O)c1ccc(cc1)[N+]([O-])=O > (1621) 1-(2-furylsulfonyl)-4-nitrobenzene > (1621) 6 > (1621) 4 > (1621) 1 > (1621) -3.48103499412537 > (1621) 1.75569653511047 > (1621) 5 > (1621) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -1.2100 0.9300 0.0000 C 0 0 0 0 0 0 -1.2100 0.0000 0.0000 C 0 0 0 0 0 0 -0.4000 -0.4600 0.0000 N 0 0 0 0 0 0 0.4000 0.0000 0.0000 C 0 0 0 0 0 0 0.4000 0.9300 0.0000 N 0 0 0 0 0 0 1.2100 -0.4600 0.0000 C 0 0 0 0 0 0 1.2100 -1.3900 0.0000 C 0 0 0 0 0 0 2.8100 -1.3900 0.0000 C 0 0 0 0 0 0 2.8100 -0.4600 0.0000 C 0 0 0 0 0 0 2.0100 0.0000 0.0000 O 0 0 0 0 0 0 3.6200 0.0000 0.0000 Br 0 0 0 0 0 0 -0.4000 -1.3900 0.0000 C 0 0 0 0 0 0 -2.0100 -0.4600 0.0000 C 0 0 0 0 0 0 -2.8100 0.0000 0.0000 C 0 0 0 0 0 0 -2.8100 0.9300 0.0000 C 0 0 0 0 0 0 -2.0100 1.3900 0.0000 C 0 0 0 0 0 0 -3.6200 1.3900 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > (1622) R127582 > (1622) C12H10BrN3O > (1622) 292.135009765625 > (1622) > (1622) 21 > (1622) F > (1622) 4 > (1622) MyriaScreenII > (1622) http://myriascreen.com/ > (1622) c12c(n(c(n2)c2ccc(o2)Br)C)ccc(c1)N > (1622) 2-(5-bromo(2-furyl))-1-methylbenzimidazole-5-ylamine > (1622) 4 > (1622) 4 > (1622) 1 > (1622) -4.08196973800659 > (1622) 3.55058479309082 > (1622) 1 > (1622) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.8400 -0.2400 0.0000 O 0 0 0 0 0 0 -1.6800 0.2500 0.0000 C 0 0 0 0 0 0 -1.6800 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 1.6900 0.2400 0.0000 C 0 0 0 0 0 0 1.6900 1.2200 0.0000 C 0 0 0 0 0 0 2.5300 1.7000 0.0000 C 0 0 0 0 0 0 2.5300 2.6800 0.0000 C 0 0 0 0 0 0 1.6900 3.1600 0.0000 C 0 0 0 0 0 0 0.8400 2.6800 0.0000 C 0 0 0 0 0 0 0.8400 1.7000 0.0000 C 0 0 0 0 0 0 0.8400 -1.2200 0.0000 S 0 0 0 0 0 0 0.0000 -1.7000 0.0000 O 0 0 0 0 0 0 1.6800 -0.7300 0.0000 O 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 1.6800 -2.6800 0.0000 C 0 0 0 0 0 0 2.5300 -3.1600 0.0000 C 0 0 0 0 0 0 3.3700 -2.6800 0.0000 C 0 0 0 0 0 0 3.3700 -1.7000 0.0000 C 0 0 0 0 0 0 2.5300 -1.2200 0.0000 C 0 0 0 0 0 0 -2.5300 -0.2400 0.0000 N 0 0 0 0 0 0 -2.5300 -1.2100 0.0000 O 0 0 0 0 0 0 -3.3700 0.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 23 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 14 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 2 0 23 25 1 0 M CHG 2 23 1 25 -1 M END > (1623) R127612 > (1623) C18H13NO5S > (1623) 355.370971679688 > (1623) > (1623) 21 > (1623) G > (1623) 4 > (1623) MyriaScreenII > (1623) http://myriascreen.com/ > (1623) o1c(ccc1/C(=C/c1ccccc1)S(=O)(=O)c1ccccc1)[N+](=O)[O-] > (1623) {[(1E)-1-(5-nitro(2-furyl))-2-phenylvinyl]sulfonyl}benzene > (1623) 6 > (1623) 4 > (1623) 2 > (1623) -4.96733093261719 > (1623) 4.81583881378174 > (1623) 5 > (1623) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 N 0 0 0 0 0 0 0.4300 1.0000 0.0000 N 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 Br 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 O 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 16 17 2 0 16 18 1 0 M CHG 2 16 1 18 -1 M END > (1624) R127663 > (1624) C12H10BrN3O2 > (1624) 308.134429931641 > (1624) > (1624) 21 > (1624) H > (1624) 4 > (1624) MyriaScreenII > (1624) http://myriascreen.com/ > (1624) c1c(ccc(c1N)Nc1ccc(cc1)Br)[N+](=O)[O-] > (1624) (2-amino-4-nitrophenyl)(4-bromophenyl)amine > (1624) 5 > (1624) 4 > (1624) 0 > (1624) -3.97523760795593 > (1624) 3.53322243690491 > (1624) 2 > (1624) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.6600 -0.2400 0.0000 O 0 0 0 0 0 0 -2.4900 0.2400 0.0000 C 0 0 0 0 0 0 -2.4900 1.2000 0.0000 C 0 0 0 0 0 0 -0.8300 1.2000 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 S 0 0 0 0 0 0 -0.0100 -1.2000 0.0000 O 0 0 0 0 0 0 0.8300 0.2400 0.0000 C 0 0 0 0 0 0 1.6600 -0.2400 0.0000 C 0 0 0 0 0 0 2.4900 0.2400 0.0000 C 0 0 0 0 0 0 2.4900 1.2000 0.0000 C 0 0 0 0 0 0 1.6600 1.6800 0.0000 C 0 0 0 0 0 0 0.8300 1.2000 0.0000 C 0 0 0 0 0 0 1.6600 -1.2000 0.0000 N 0 0 0 0 0 0 0.8300 -1.6800 0.0000 O 0 0 0 0 0 0 2.4900 -1.6800 0.0000 O 0 0 0 0 0 0 0.0000 0.7200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 6 17 2 0 8 9 2 0 8 13 1 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 14 16 1 0 M CHG 2 14 1 16 -1 M END > (1625) R127957 > (1625) C10H7NO5S > (1625) 253.235321044922 > (1625) > (1625) 21 > (1625) A > (1625) 5 > (1625) MyriaScreenII > (1625) http://myriascreen.com/ > (1625) o1cccc1S(=O)(c1c(cccc1)[N+](=O)[O-])=O > (1625) 1-(2-furylsulfonyl)-2-nitrobenzene > (1625) 6 > (1625) 4 > (1625) 2 > (1625) -3.4972608089447 > (1625) 1.81228244304657 > (1625) 5 > (1625) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.0000 0.4900 0.0000 O 0 0 0 0 0 0 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 1.9400 0.0000 C 0 0 0 0 0 0 0.8400 1.9400 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 0.4800 0.0000 C 0 0 0 0 0 0 2.5200 0.9700 0.0000 C 0 0 0 0 0 0 3.3600 0.4800 0.0000 C 0 0 0 0 0 0 4.2000 0.9700 0.0000 C 0 0 0 0 0 0 5.0400 0.4800 0.0000 C 0 0 0 0 0 0 5.0400 -0.4900 0.0000 C 0 0 0 0 0 0 4.2000 -0.9700 0.0000 N 0 0 0 0 0 0 3.3600 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 0.4900 0.0000 C 0 0 0 0 0 0 -2.5200 0.9700 0.0000 C 0 0 0 0 0 0 -3.3600 0.4900 0.0000 C 0 0 0 0 0 0 -3.3600 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 -0.4900 0.0000 C 0 0 0 0 0 0 -4.2000 -0.9700 0.0000 N 0 0 0 0 0 0 -5.0400 -0.4900 0.0000 O 0 0 0 0 0 0 -4.2000 -1.9400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 2 0 20 22 1 0 M CHG 2 20 1 22 -1 M END > (1626) R128260 > (1626) C17H12N2O3 > (1626) 292.2939453125 > (1626) > (1626) 21 > (1626) B > (1626) 5 > (1626) MyriaScreenII > (1626) http://myriascreen.com/ > (1626) o1c(ccc1/C=C\c1cccnc1)c1ccc(cc1)[N+](=O)[O-] > (1626) 5-((1E)-2-(3-pyridyl)vinyl)-2-(4-nitrophenyl)furan > (1626) 5 > (1626) 4 > (1626) 2 > (1626) -4.63368225097656 > (1626) 4.39399385452271 > (1626) 3 > (1626) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.5800 0.2300 0.0000 S 0 0 0 0 0 0 -2.3800 0.6900 0.0000 C 0 0 0 0 0 0 -2.3800 1.6000 0.0000 C 0 0 0 0 0 0 -0.7900 1.6000 0.0000 C 0 0 0 0 0 0 -0.8000 0.6900 0.0000 C 0 0 0 0 0 0 0.0000 0.2300 0.0000 C 0 0 0 0 0 0 0.0000 -0.6900 0.0000 C 0 0 0 0 0 0 0.7900 -1.1500 0.0000 C 0 0 0 0 0 0 0.7900 -2.0600 0.0000 C 0 0 0 0 0 0 2.3800 -2.0600 0.0000 C 0 0 0 0 0 0 2.3800 -1.1500 0.0000 C 0 0 0 0 0 0 1.5800 -0.6900 0.0000 S 0 0 0 0 0 0 -0.8000 -1.1500 0.0000 C 0 0 0 0 0 0 -0.8000 -2.0600 0.0000 N 0 0 0 0 0 0 0.0000 2.0600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 13 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 3 0 M END > (1627) R128732 > (1627) C12H9NS2 > (1627) 231.342193603516 > (1627) > (1627) 21 > (1627) C > (1627) 5 > (1627) MyriaScreenII > (1627) http://myriascreen.com/ > (1627) s1ccc(c1/C=C(\c1cccs1)C#N)C > (1627) (2E)-3-(3-methyl(2-thienyl))-2-(2-thienyl)prop-2-enenitrile > (1627) 1 > (1627) 4 > (1627) 2 > (1627) -4.31616020202637 > (1627) 4.28754806518555 > (1627) 0 > (1627) 0 $$$$ 12131116032D http://www.chemnavigator.com 36 42 0 0 0 0 0 0 0 0999 V2000 -0.7800 0.4500 0.0000 C 0 0 0 0 0 0 -0.7800 -0.4500 0.0000 C 0 0 0 0 0 0 0.0000 -0.9100 0.0000 C 0 0 0 0 0 0 0.7800 -0.4500 0.0000 C 0 0 0 0 0 0 0.7800 0.4500 0.0000 C 0 0 0 0 0 0 0.0000 0.9100 0.0000 C 0 0 0 0 0 0 0.0000 1.8100 0.0000 N 0 0 0 0 0 0 -0.7800 2.2600 0.0000 C 0 0 0 0 0 0 -0.7800 3.1700 0.0000 C 0 0 0 0 0 0 0.7800 3.1700 0.0000 C 0 0 0 0 0 0 0.7800 2.2600 0.0000 C 0 0 0 0 0 0 1.5700 0.9100 0.0000 N 0 0 0 0 0 0 1.5700 1.8100 0.0000 C 0 0 0 0 0 0 2.3500 2.2600 0.0000 C 0 0 0 0 0 0 3.1400 0.9100 0.0000 C 0 0 0 0 0 0 2.3500 0.4500 0.0000 C 0 0 0 0 0 0 1.5700 -0.9100 0.0000 N 0 0 0 0 0 0 2.3500 -0.4500 0.0000 C 0 0 0 0 0 0 3.1400 -0.9100 0.0000 C 0 0 0 0 0 0 2.3500 -2.2600 0.0000 C 0 0 0 0 0 0 1.5700 -1.8100 0.0000 C 0 0 0 0 0 0 0.0000 -1.8100 0.0000 N 0 0 0 0 0 0 0.7800 -2.2600 0.0000 C 0 0 0 0 0 0 0.7800 -3.1700 0.0000 C 0 0 0 0 0 0 -0.7800 -3.1700 0.0000 C 0 0 0 0 0 0 -0.7800 -2.2600 0.0000 C 0 0 0 0 0 0 -1.5700 -0.9100 0.0000 N 0 0 0 0 0 0 -1.5700 -1.8100 0.0000 C 0 0 0 0 0 0 -2.3500 -2.2600 0.0000 C 0 0 0 0 0 0 -3.1400 -0.9100 0.0000 C 0 0 0 0 0 0 -2.3500 -0.4500 0.0000 C 0 0 0 0 0 0 -1.5700 0.9100 0.0000 N 0 0 0 0 0 0 -2.3500 0.4500 0.0000 C 0 0 0 0 0 0 -3.1400 0.9100 0.0000 C 0 0 0 0 0 0 -2.3500 2.2600 0.0000 C 0 0 0 0 0 0 -1.5700 1.8100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 32 1 0 2 3 1 0 2 27 1 0 3 4 2 0 3 22 1 0 4 5 1 0 4 17 1 0 5 6 2 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 12 16 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 17 21 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 1 0 22 26 1 0 23 24 2 0 24 25 1 0 25 26 2 0 27 28 1 0 27 31 1 0 28 29 2 0 29 30 1 0 30 31 2 0 32 33 1 0 32 36 1 0 33 34 2 0 34 35 1 0 35 36 2 0 M END > (1628) R128767 > (1628) C30H24N6 > (1628) 468.561004638672 > (1628) > (1628) 21 > (1628) D > (1628) 5 > (1628) MyriaScreenII > (1628) http://myriascreen.com/ > (1628) c1(c(c(c(c(c1n1cccc1)n1cccc1)n1cccc1)n1cccc1)n1cccc1)n1cccc1 > (1628) (2,3,4,5,6-pentapyrrolylphenyl)pyrrole > (1628) 6 > (1628) 3 > (1628) 0 > (1628) -7.1449146270752 > (1628) 8.96905422210693 > (1628) 0 > (1628) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 1.2300 -0.9500 0.0000 N 0 0 0 0 0 0 0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 0.4100 0.4700 0.0000 C 0 0 0 0 0 0 2.0500 0.4700 0.0000 C 0 0 0 0 0 0 2.0400 -0.4700 0.0000 C 0 0 0 0 0 0 2.8600 -0.9500 0.0000 O 0 0 0 0 0 0 2.8700 0.9500 0.0000 O 0 0 0 0 0 0 -0.4100 0.9500 0.0000 C 0 0 0 0 0 0 -1.2300 0.4700 0.0000 O 0 0 0 0 0 0 -2.0500 0.9500 0.0000 C 0 0 0 0 0 0 -2.8700 0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 1.8900 0.0000 O 0 0 0 0 0 0 1.2300 -1.8900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 1 0 M END > (1629) R128880 > (1629) C8H11NO4 > (1629) 185.1796875 > (1629) > (1629) 21 > (1629) E > (1629) 5 > (1629) MyriaScreenII > (1629) http://myriascreen.com/ > (1629) N1(CC(=C(C1=O)O)C(OCC)=O)C > (1629) ethyl 4-hydroxy-1-methyl-5-oxo-3-pyrroline-3-carboxylate > (1629) 5 > (1629) 4 > (1629) 4 > (1629) -2.66622519493103 > (1629) -4.42797727882862E-02 > (1629) 4 > (1629) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 1.4400 0.0000 C 0 0 0 0 0 0 0.8400 1.4400 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 1.6600 0.0000 0.0000 C 0 0 0 0 0 0 2.4900 0.4800 0.0000 C 0 0 0 0 0 0 3.3300 0.0000 0.0000 N 0 0 0 0 0 0 3.3300 -0.9600 0.0000 O 0 0 0 0 0 0 4.1600 0.4800 0.0000 O 0 0 0 0 0 0 -1.6600 0.0000 0.0000 C 0 0 0 0 0 0 -2.4900 0.4800 0.0000 C 0 0 0 0 0 0 -3.3300 0.0000 0.0000 C 0 0 0 0 0 0 -3.3300 -0.9600 0.0000 C 0 0 0 0 0 0 -2.4900 -1.4400 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 -4.1600 -1.4400 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M CHG 2 8 1 9 -1 M END > (1630) R128937 > (1630) C12H8BrNO3 > (1630) 294.104461669922 > (1630) > (1630) 21 > (1630) F > (1630) 5 > (1630) MyriaScreenII > (1630) http://myriascreen.com/ > (1630) o1c(ccc1/C=C\[N+]([O-])=O)c1ccc(cc1)Br > (1630) 5-((1E)-2-nitrovinyl)-2-(4-bromophenyl)furan > (1630) 4 > (1630) 4 > (1630) 1 > (1630) -4.3166184425354 > (1630) 4.3523850440979 > (1630) 3 > (1630) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.4900 0.0000 0.0000 S 0 0 0 0 0 0 -3.3200 0.4800 0.0000 C 0 0 0 0 0 0 -3.3200 1.4400 0.0000 C 0 0 0 0 0 0 -1.6600 1.4400 0.0000 C 0 0 0 0 0 0 -1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.0000 0.0000 S 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.8300 0.0000 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 1.6600 -1.4400 0.0000 C 0 0 0 0 0 0 2.4900 -0.9600 0.0000 C 0 0 0 0 0 0 2.4900 0.0000 0.0000 C 0 0 0 0 0 0 1.6600 0.4800 0.0000 C 0 0 0 0 0 0 3.3200 -1.4400 0.0000 Cl 0 0 0 0 0 0 -0.8400 -0.9600 0.0000 O 0 0 0 0 0 0 -0.8300 0.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 15 2 0 6 16 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 M END > (1631) R129046 > (1631) C10H8ClNO2S2 > (1631) 273.763763427734 > (1631) > (1631) 21 > (1631) G > (1631) 5 > (1631) MyriaScreenII > (1631) http://myriascreen.com/ > (1631) s1cccc1S(Nc1ccc(cc1)Cl)(=O)=O > (1631) (4-chlorophenyl)(2-thienylsulfonyl)amine > (1631) 3 > (1631) 4 > (1631) 1 > (1631) -4.10770750045776 > (1631) 3.61236476898193 > (1631) 2 > (1631) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 O 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 -0.8700 1.5000 0.0000 O 0 0 0 0 0 0 -4.3300 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 15 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 1 0 M END > (1632) R129240 > (1632) C12H15NO3 > (1632) 221.256042480469 > (1632) > (1632) 21 > (1632) H > (1632) 5 > (1632) MyriaScreenII > (1632) http://myriascreen.com/ > (1632) c1c(ccc(c1)C(NCC(OCC)=O)=O)C > (1632) ethyl 2-[(4-methylphenyl)carbonylamino]acetate > (1632) 4 > (1632) 4 > (1632) 4 > (1632) -3.50969910621643 > (1632) 1.96630966663361 > (1632) 3 > (1632) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.9600 0.0000 0.0000 O 0 0 0 0 0 0 -2.7400 0.4500 0.0000 C 0 0 0 0 0 0 -2.7400 1.3600 0.0000 C 0 0 0 0 0 0 -1.1700 1.3600 0.0000 C 0 0 0 0 0 0 -1.1800 0.4500 0.0000 C 0 0 0 0 0 0 -0.4000 0.0000 0.0000 C 0 0 0 0 0 0 0.3900 0.4500 0.0000 N 0 0 0 0 0 0 1.1700 0.0000 0.0000 C 0 0 0 0 0 0 1.1700 -0.9100 0.0000 C 0 0 0 0 0 0 1.9600 -1.3600 0.0000 C 0 0 0 0 0 0 2.7400 0.0000 0.0000 C 0 0 0 0 0 0 1.9600 0.4500 0.0000 C 0 0 0 0 0 0 -0.4000 -0.9100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 13 2 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (1633) R129291 > (1633) C10H13NO2 > (1633) 179.218765258789 > (1633) > (1633) 21 > (1633) A > (1633) 6 > (1633) MyriaScreenII > (1633) http://myriascreen.com/ > (1633) o1cccc1C(NC1CCCC1)=O > (1633) N-cyclopentyl-2-furylcarboxamide > (1633) 3 > (1633) 4 > (1633) 2 > (1633) -3.26146173477173 > (1633) 1.93280935287476 > (1633) 2 > (1633) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 1.6600 0.4800 0.0000 C 0 0 0 0 0 0 1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 2.4900 -0.9600 0.0000 O 0 0 0 0 0 0 3.3200 -0.4800 0.0000 C 0 0 0 0 0 0 3.3200 0.4800 0.0000 O 0 0 0 0 0 0 0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 0.9600 0.0000 Br 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 -2.4900 -0.9600 0.0000 C 0 0 0 0 0 0 -3.3200 -0.4800 0.0000 N 0 0 0 0 0 0 -1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -2.4900 0.9600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 1 0 6 7 2 0 7 8 1 0 7 11 1 0 8 9 2 0 8 10 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 3 0 15 16 3 0 M END > (1634) R131393 > (1634) C11H5BrN2O2 > (1634) 277.076965332031 > (1634) > (1634) 21 > (1634) B > (1634) 6 > (1634) MyriaScreenII > (1634) http://myriascreen.com/ > (1634) c12c(OCO2)cc(c(c1)Br)/C=C(\C#N)C#N > (1634) [(6-bromo-2H-benzo[d]1,3-dioxolen-5-yl)methylene]methane-1,1-dicarbonitrile > (1634) 4 > (1634) 4 > (1634) 1 > (1634) -3.32769274711609 > (1634) 1.39499366283417 > (1634) 2 > (1634) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -1.7000 -3.1800 0.0000 C 0 0 0 0 0 0 -0.8500 -2.6900 0.0000 C 0 0 0 0 0 0 -0.8500 -1.7100 0.0000 C 0 0 0 0 0 0 -1.7000 -1.2200 0.0000 C 0 0 0 0 0 0 -1.7000 -0.2400 0.0000 O 0 0 0 0 0 0 -2.5400 -1.7100 0.0000 C 0 0 0 0 0 0 -2.5400 -2.6900 0.0000 C 0 0 0 0 0 0 -3.3900 -3.1800 0.0000 C 0 0 0 0 0 0 -3.3900 -2.2000 0.0000 C 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.8500 -1.7100 0.0000 C 0 0 0 0 0 0 0.8500 -2.6900 0.0000 C 0 0 0 0 0 0 0.0000 -3.1800 0.0000 N 0 0 0 0 0 0 1.7000 -3.1800 0.0000 C 0 0 0 0 0 0 2.5400 -2.6900 0.0000 C 0 0 0 0 0 0 2.5400 -1.7100 0.0000 C 0 0 0 0 0 0 1.7000 -1.2200 0.0000 C 0 0 0 0 0 0 1.7000 -0.2400 0.0000 O 0 0 0 0 0 0 3.3900 -3.1800 0.0000 C 0 0 0 0 0 0 3.3900 -2.2000 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8500 0.2400 0.0000 C 0 0 0 0 0 0 0.8500 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 1.7100 0.0000 C 0 0 0 0 0 0 -0.8500 1.2200 0.0000 C 0 0 0 0 0 0 -0.8500 0.2400 0.0000 C 0 0 0 0 0 0 -1.7000 0.7300 0.0000 Br 0 0 0 0 0 0 0.8500 3.1800 0.0000 O 0 0 0 0 0 0 1.7000 2.6900 0.0000 C 0 0 0 0 0 0 1.7000 1.7100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 2 0 2 13 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 10 11 1 0 10 21 1 0 11 12 2 0 11 17 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 15 19 1 0 15 20 1 0 16 17 1 0 17 18 2 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 23 30 1 0 24 25 1 0 24 28 1 0 25 26 2 0 26 27 1 0 28 29 1 0 29 30 1 0 M END > (1635) R131423 > (1635) C24H26BrNO4 > (1635) 472.378784179688 > (1635) > (1635) 21 > (1635) C > (1635) 6 > (1635) MyriaScreenII > (1635) http://myriascreen.com/ > (1635) C1C2=C(C(=O)CC1(C)C)C(C1=C(N2)CC(CC1=O)(C)C)c1cc2c(cc1Br)OCO2 > (1635) 9-(6-bromo(2H-benzo[3,4-d]1,3-dioxolen-5-yl))-3,3,6,6-tetramethyl-2,3,4,5,6,7, 9,10-octahydroacridine-1,8-dione > (1635) 5 > (1635) 4 > (1635) 1 > (1635) -5.48536682128906 > (1635) 5.36142301559448 > (1635) 4 > (1635) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 O 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -2.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.0000 -3.2500 0.0000 N 0 0 0 0 0 0 1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 N 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 2.7500 0.0000 O 0 0 0 0 0 0 -0.8700 3.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 1 0 8 15 1 0 9 10 2 0 9 13 1 0 10 11 1 0 10 12 1 0 13 14 3 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 23 1 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 M END > (1636) R131792 > (1636) C18H17ClN2O2 > (1636) 328.797973632813 > (1636) > (1636) 21 > (1636) D > (1636) 6 > (1636) MyriaScreenII > (1636) http://myriascreen.com/ > (1636) C1C2=C(C(=O)CC1)C(C(=C(N2)C)C#N)c1cc(c(cc1)OC)Cl > (1636) 4-(3-chloro-4-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-ca rbonitrile > (1636) 4 > (1636) 4 > (1636) 2 > (1636) -4.49078035354614 > (1636) 3.69221138954163 > (1636) 2 > (1636) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 N 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.7500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 5.2000 1.2500 0.0000 F 0 0 0 0 0 0 3.4600 2.2500 0.0000 Cl 0 0 0 0 0 0 -0.8700 0.7500 0.0000 O 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -2.2500 0.0000 C 0 0 0 0 0 0 -5.2000 -1.7500 0.0000 C 0 0 0 0 0 0 -5.2000 -0.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 15 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 13 1 0 11 12 2 0 16 17 2 0 17 18 1 0 17 23 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (1637) R132160 > (1637) C19H15ClFNO > (1637) 327.785339355469 > (1637) > (1637) 21 > (1637) E > (1637) 6 > (1637) MyriaScreenII > (1637) http://myriascreen.com/ > (1637) c1c(C(CCNc2cc(c(cc2)F)Cl)=O)cc2c(c1)cccc2 > (1637) 3-[(3-chloro-4-fluorophenyl)amino]-1-(2-naphthyl)propan-1-one > (1637) 2 > (1637) 4 > (1637) 4 > (1637) -5.0832314491272 > (1637) 5.37201881408691 > (1637) 1 > (1637) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -4.3300 -1.0000 0.0000 O 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 S 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 1.0000 0.0000 C 0 0 0 0 0 0 4.3300 2.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.5000 0.0000 C 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 5.2000 2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 O 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 O 0 0 0 0 0 0 -3.4600 -2.5000 0.0000 C 0 0 0 0 0 0 -5.2000 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 22 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 20 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 19 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 20 21 1 0 M END > (1638) R132330 > (1638) C18H20O3S > (1638) 316.420989990234 > (1638) > (1638) 21 > (1638) F > (1638) 6 > (1638) MyriaScreenII > (1638) http://myriascreen.com/ > (1638) O(c1c(cc(cc1)C(CCSc1ccc(cc1)C)=O)OC)C > (1638) 1-(3,4-dimethoxyphenyl)-3-(4-methylphenylthio)propan-1-one > (1638) 3 > (1638) 4 > (1638) 6 > (1638) -4.92917394638062 > (1638) 4.86904907226563 > (1638) 3 > (1638) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.6800 1.2200 0.0000 C 0 0 0 0 0 0 -1.6800 0.2500 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 N 0 0 0 0 0 0 2.5200 -0.2500 0.0000 C 0 0 0 0 0 0 2.5200 -1.2200 0.0000 C 0 0 0 0 0 0 3.3600 -1.7000 0.0000 C 0 0 0 0 0 0 4.2000 -1.2200 0.0000 C 0 0 0 0 0 0 4.2000 -0.2500 0.0000 C 0 0 0 0 0 0 3.3600 0.2400 0.0000 C 0 0 0 0 0 0 5.0400 0.2400 0.0000 Cl 0 0 0 0 0 0 5.0400 -1.7000 0.0000 F 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 O 0 0 0 0 0 0 -2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3600 0.2500 0.0000 C 0 0 0 0 0 0 -3.3600 1.2200 0.0000 C 0 0 0 0 0 0 -2.5200 1.7000 0.0000 C 0 0 0 0 0 0 -5.0400 1.2200 0.0000 O 0 0 0 0 0 0 -5.0400 0.2500 0.0000 C 0 0 0 0 0 0 -4.2000 -0.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 19 2 0 2 3 1 0 2 16 2 0 3 4 1 0 3 15 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 14 1 0 11 12 2 0 11 13 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 M END > (1639) R132608 > (1639) C16H13ClFNO3 > (1639) 321.735260009766 > (1639) > (1639) 21 > (1639) G > (1639) 6 > (1639) MyriaScreenII > (1639) http://myriascreen.com/ > (1639) c1c(C(CCNc2ccc(c(c2)Cl)F)=O)cc2c(c1)OCO2 > (1639) 1-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-3-[(3-chloro-4-fluorophenyl)amino]propan- 1-one > (1639) 4 > (1639) 4 > (1639) 4 > (1639) -4.24743843078613 > (1639) 3.29795479774475 > (1639) 3 > (1639) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 1.6600 -1.4400 0.0000 N 0 0 0 0 0 0 0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 0.8300 0.0000 0.0000 C 0 0 0 0 0 0 2.4900 0.0000 0.0000 C 0 0 0 0 0 0 2.4900 -0.9600 0.0000 C 0 0 0 0 0 0 3.3200 -1.4400 0.0000 O 0 0 0 0 0 0 3.3300 0.4800 0.0000 O 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.0000 0.0000 O 0 0 0 0 0 0 0.0000 1.4400 0.0000 C 0 0 0 0 0 0 0.8300 1.9200 0.0000 C 0 0 0 0 0 0 0.8300 2.8800 0.0000 C 0 0 0 0 0 0 0.0000 3.3600 0.0000 C 0 0 0 0 0 0 -0.8300 2.8800 0.0000 C 0 0 0 0 0 0 -0.8300 1.9200 0.0000 C 0 0 0 0 0 0 0.0000 4.3200 0.0000 C 0 0 0 0 0 0 0.0000 -1.4400 0.0000 C 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 -1.4400 0.0000 C 0 0 0 0 0 0 -1.6600 -2.4000 0.0000 C 0 0 0 0 0 0 -0.8300 -2.8800 0.0000 C 0 0 0 0 0 0 0.0000 -2.4000 0.0000 C 0 0 0 0 0 0 -2.4900 -2.8800 0.0000 C 0 0 0 0 0 0 -3.3300 -2.4000 0.0000 C 0 0 0 0 0 0 -2.4900 -3.8400 0.0000 C 0 0 0 0 0 0 -2.4900 -1.9200 0.0000 C 0 0 0 0 0 0 1.6600 -2.4000 0.0000 C 0 0 0 0 0 0 2.5000 -2.8800 0.0000 S 0 0 0 0 0 0 2.5000 -3.8400 0.0000 C 0 0 0 0 0 0 1.6700 -4.3200 0.0000 N 0 0 0 0 0 0 0.8300 -2.8800 0.0000 N 0 0 0 0 0 0 3.3300 -4.3100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 27 1 0 2 3 1 0 2 17 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 2 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 23 25 1 0 23 26 1 0 27 28 1 0 27 31 2 0 28 29 1 0 29 30 2 0 29 32 1 0 30 31 1 0 M END > (1640) R137189 > (1640) C25H25N3O3S > (1640) 447.557922363281 > (1640) > (1640) 21 > (1640) H > (1640) 6 > (1640) MyriaScreenII > (1640) http://myriascreen.com/ > (1640) N1(C(C(=C(C1=O)O)C(=O)c1ccc(cc1)C)c1ccc(cc1)C(C)(C)C)c1sc(nn1)C > (1640) 5-[4-(tert-butyl)phenyl]-3-hydroxy-1-(5-methyl(1,3,4-thiadiazol-2-yl))-4-[(4-m ethylphenyl)carbonyl]-3-pyrrolin-2-one > (1640) 6 > (1640) 4 > (1640) 2 > (1640) -5.65822410583496 > (1640) 5.25551414489746 > (1640) 3 > (1640) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.1400 0.0000 0.0000 N 0 0 0 0 0 0 -0.3900 0.8000 0.0000 C 0 0 0 0 0 0 -1.3800 0.4600 0.0000 C 0 0 0 0 0 0 -1.3800 -0.4600 0.0000 C 0 0 0 0 0 0 -0.3900 -0.7500 0.0000 C 0 0 0 0 0 0 -0.0500 -1.7200 0.0000 O 0 0 0 0 0 0 -2.2600 -0.9600 0.0000 C 0 0 0 0 0 0 -3.1600 -0.4600 0.0000 C 0 0 0 0 0 0 -3.1600 0.3900 0.0000 C 0 0 0 0 0 0 -2.2600 0.9600 0.0000 C 0 0 0 0 0 0 -0.0800 1.7800 0.0000 O 0 0 0 0 0 0 1.1200 0.0000 0.0000 C 0 0 0 0 0 0 1.6300 -0.9000 0.0000 C 0 0 0 0 0 0 2.6500 -0.9000 0.0000 C 0 0 0 0 0 0 3.1600 -0.0200 0.0000 C 0 0 0 0 0 0 2.6500 0.8400 0.0000 C 0 0 0 0 0 0 1.6300 0.8400 0.0000 C 0 0 0 0 0 0 3.1500 1.7300 0.0000 C 0 0 0 0 0 0 3.1600 -1.7800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 18 1 0 M END > (1641) ST036089 > (1641) C16H13NO2 > (1641) 251.284759521484 > (1641) > (1641) 21 > (1641) A > (1641) 7 > (1641) MyriaScreenII > (1641) http://myriascreen.com/ > (1641) N1(C(c2ccccc2C1=O)=O)c1cc(C)cc(c1)C > (1641) 2-(3,5-dimethylphenyl)benzo[c]azoline-1,3-dione > (1641) 3 > (1641) 4 > (1641) 0 > (1641) -3.89372110366821 > (1641) 2.24842166900635 > (1641) 2 > (1641) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 0.8600 -0.5100 0.0000 C 0 0 0 0 0 0 0.0100 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8600 -0.5100 0.0000 O 0 0 0 0 0 0 0.0100 -2.0000 0.0000 O 0 0 0 0 0 0 1.7200 -1.0000 0.0000 C 0 0 0 0 0 0 2.5900 -0.5100 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 N 0 0 0 0 0 0 3.4600 -2.0000 0.0000 O 0 0 0 0 0 0 4.3300 -0.5100 0.0000 O 0 0 0 0 0 0 2.5900 0.5100 0.0000 C 0 0 0 0 0 0 1.7200 1.0100 0.0000 C 0 0 0 0 0 0 0.8600 0.5100 0.0000 C 0 0 0 0 0 0 0.0100 1.0100 0.0000 N 0 0 0 0 0 0 -0.8600 0.5300 0.0000 N 0 0 0 0 0 0 -1.7300 1.0300 0.0000 C 0 0 0 0 0 0 -2.5900 0.5300 0.0000 C 0 0 0 0 0 0 -2.5900 -0.4800 0.0000 C 0 0 0 0 0 0 -3.4300 -0.9700 0.0000 C 0 0 0 0 0 0 -3.4300 -2.0000 0.0000 Br 0 0 0 0 0 0 -4.3300 -0.4800 0.0000 C 0 0 0 0 0 0 -4.3300 0.5400 0.0000 C 0 0 0 0 0 0 -3.4300 1.0300 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 2 0 2 3 1 0 2 4 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 7 9 2 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 23 2 0 16 17 2 0 16 22 1 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 2 0 M CHG 4 2 1 3 -1 7 1 8 -1 M END > (1642) ST036094 > (1642) C13H9BrN4O5 > (1642) 381.142425537109 > (1642) > (1642) 21 > (1642) B > (1642) 7 > (1642) MyriaScreenII > (1642) http://myriascreen.com/ > (1642) c1([N+]([O-])=O)cc([N+]([O-])=O)ccc1NNC(c1cc(Br)ccc1)=O > (1642) N-[(2,4-dinitrophenyl)amino](3-bromophenyl)carboxamide > (1642) 9 > (1642) 4 > (1642) 2 > (1642) -4.05507898330688 > (1642) 3.2830183506012 > (1642) 5 > (1642) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.3900 0.4200 0.0000 N 0 0 0 0 0 0 -1.9600 1.2100 0.0000 C 0 0 0 0 0 0 -2.8900 0.9200 0.0000 C 0 0 0 0 0 0 -2.8900 -0.1000 0.0000 C 0 0 0 0 0 0 -1.9600 -0.4000 0.0000 C 0 0 0 0 0 0 -1.6100 -1.3700 0.0000 O 0 0 0 0 0 0 -3.7600 -0.6000 0.0000 C 0 0 0 0 0 0 -4.6300 -0.0700 0.0000 C 0 0 0 0 0 0 -4.6300 0.8900 0.0000 C 0 0 0 0 0 0 -3.7600 1.4100 0.0000 C 0 0 0 0 0 0 -1.6100 2.1700 0.0000 O 0 0 0 0 0 0 -0.3700 0.4200 0.0000 N 0 0 0 0 0 0 0.1200 -0.4400 0.0000 C 0 0 0 0 0 0 1.1100 -0.4400 0.0000 C 0 0 0 0 0 0 1.6300 -1.3100 0.0000 C 0 0 0 0 0 0 2.6200 -1.3100 0.0000 C 0 0 0 0 0 0 3.1400 -0.4400 0.0000 C 0 0 0 0 0 0 4.1300 -0.4400 0.0000 C 0 0 0 0 0 0 4.6300 -1.3100 0.0000 C 0 0 0 0 0 0 4.1300 -2.1700 0.0000 C 0 0 0 0 0 0 3.1100 -2.1700 0.0000 C 0 0 0 0 0 0 -0.3700 -1.3100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 1 0 13 22 2 0 14 15 2 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (1643) ST036115 > (1643) C17H12N2O3 > (1643) 292.2939453125 > (1643) > (1643) 21 > (1643) C > (1643) 7 > (1643) MyriaScreenII > (1643) http://myriascreen.com/ > (1643) N1(C(c2ccccc2C1=O)=O)NC(/C=C\c1ccccc1)=O > (1643) (2E)-N-(1,3-dioxobenzo[c]azolin-2-yl)-3-phenylprop-2-enamide > (1643) 5 > (1643) 4 > (1643) 1 > (1643) -3.56335496902466 > (1643) 1.02299129962921 > (1643) 3 > (1643) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 0.4400 0.0200 0.0000 C 0 0 0 0 0 0 -0.4000 -0.4900 0.0000 N 0 0 0 0 0 0 -1.2900 0.0200 0.0000 C 0 0 0 0 0 0 -2.1700 0.5200 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 C 0 0 0 0 0 0 -3.0400 2.0000 0.0000 C 0 0 0 0 0 0 -3.9100 1.5000 0.0000 C 0 0 0 0 0 0 -3.9100 0.5200 0.0000 C 0 0 0 0 0 0 -3.0400 0.0200 0.0000 C 0 0 0 0 0 0 -1.7800 -0.8600 0.0000 C 0 0 0 0 0 0 -1.2500 -1.7300 0.0000 C 0 0 0 0 0 0 -1.7500 -2.6100 0.0000 C 0 0 0 0 0 0 -0.7900 0.8900 0.0000 C 0 0 0 0 0 0 -1.2900 1.7300 0.0000 C 0 0 0 0 0 0 -0.8300 2.6100 0.0000 C 0 0 0 0 0 0 1.2900 -0.4900 0.0000 C 0 0 0 0 0 0 1.2500 -1.5000 0.0000 C 0 0 0 0 0 0 2.0800 -2.0600 0.0000 C 0 0 0 0 0 0 2.9700 -1.5800 0.0000 C 0 0 0 0 0 0 2.9900 -0.5600 0.0000 C 0 0 0 0 0 0 2.1400 -0.0400 0.0000 C 0 0 0 0 0 0 3.8100 -2.1100 0.0000 F 0 0 0 0 0 0 0.4400 1.0400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 23 2 0 2 3 1 0 3 4 1 0 3 10 1 0 3 13 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 2 0 13 14 1 0 14 15 2 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 M END > (1644) ST036383 > (1644) C20H20FNO > (1644) 309.383331298828 > (1644) > (1644) 21 > (1644) D > (1644) 7 > (1644) MyriaScreenII > (1644) http://myriascreen.com/ > (1644) C(NC(c1ccccc1)(CC=C)CC=C)(c1ccc(cc1)F)=O > (1644) (4-fluorophenyl)-N-(1-phenyl-1-prop-2-enylbut-3-enyl)carboxamide > (1644) 2 > (1644) 4 > (1644) 5 > (1644) -5.22845983505249 > (1644) 5.98389577865601 > (1644) 1 > (1644) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.8200 0.5100 0.0000 C 0 0 0 0 0 0 0.1600 -0.2100 0.0000 N 0 0 0 0 0 0 -0.8400 0.0200 0.0000 C 0 0 0 0 0 0 -1.8000 0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 1.2000 0.0000 C 0 0 0 0 0 0 -3.1000 1.4000 0.0000 C 0 0 0 0 0 0 -3.7700 0.6300 0.0000 C 0 0 0 0 0 0 -3.4400 -0.2500 0.0000 C 0 0 0 0 0 0 -2.4600 -0.4700 0.0000 C 0 0 0 0 0 0 -1.0700 -0.9600 0.0000 C 0 0 0 0 0 0 -0.3000 -1.6500 0.0000 C 0 0 0 0 0 0 -0.5300 -2.6300 0.0000 C 0 0 0 0 0 0 -0.6000 0.9900 0.0000 C 0 0 0 0 0 0 -1.3200 1.6600 0.0000 C 0 0 0 0 0 0 -1.1200 2.6300 0.0000 C 0 0 0 0 0 0 0.5300 1.4900 0.0000 O 0 0 0 0 0 0 1.7900 0.2500 0.0000 C 0 0 0 0 0 0 2.4700 0.9100 0.0000 C 0 0 0 0 0 0 3.4400 0.6500 0.0000 C 0 0 0 0 0 0 3.7200 -0.3500 0.0000 C 0 0 0 0 0 0 2.9900 -1.0600 0.0000 C 0 0 0 0 0 0 2.0300 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 17 1 0 2 3 1 0 3 4 1 0 3 10 1 0 3 13 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 2 0 13 14 1 0 14 15 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (1645) ST036388 > (1645) C20H21NO > (1645) 291.392883300781 > (1645) > (1645) 21 > (1645) E > (1645) 7 > (1645) MyriaScreenII > (1645) http://myriascreen.com/ > (1645) C(NC(c1ccccc1)(CC=C)CC=C)(=O)c1ccccc1 > (1645) phenyl-N-(1-phenyl-1-prop-2-enylbut-3-enyl)carboxamide > (1645) 2 > (1645) 3 > (1645) 5 > (1645) -5.25169563293457 > (1645) 6.10907554626465 > (1645) 1 > (1645) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -1.7200 -0.2600 0.0000 S 0 0 0 0 0 0 -2.6100 0.2600 0.0000 C 0 0 0 0 0 0 -3.4400 -0.2400 0.0000 C 0 0 0 0 0 0 -3.4400 -1.2300 0.0000 N 0 0 0 0 0 0 -4.3100 -1.7300 0.0000 O 0 0 0 0 0 0 -2.6100 -1.7300 0.0000 O 0 0 0 0 0 0 -4.3100 0.2300 0.0000 C 0 0 0 0 0 0 -4.3300 1.2300 0.0000 C 0 0 0 0 0 0 -3.4400 1.7600 0.0000 C 0 0 0 0 0 0 -2.6100 1.2600 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7600 0.0000 N 0 0 0 0 0 0 0.0300 -0.2600 0.0000 N 0 0 0 0 0 0 0.8800 -0.7600 0.0000 C 0 0 0 0 0 0 1.7400 -0.2600 0.0000 C 0 0 0 0 0 0 2.6000 -0.7600 0.0000 C 0 0 0 0 0 0 3.4700 -0.3000 0.0000 C 0 0 0 0 0 0 4.3300 -0.8300 0.0000 Br 0 0 0 0 0 0 3.4700 0.7300 0.0000 C 0 0 0 0 0 0 2.6000 1.2300 0.0000 C 0 0 0 0 0 0 1.7400 0.7500 0.0000 C 0 0 0 0 0 0 0.8800 -1.7600 0.0000 O 0 0 0 0 0 0 -2.2300 -1.1300 0.0000 O 0 0 0 0 0 0 -1.2100 0.6300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 22 2 0 1 23 2 0 2 3 1 0 2 10 2 0 3 4 1 0 3 7 2 0 4 5 1 0 4 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 21 2 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 M CHG 2 4 1 5 -1 M END > (1646) ST036398 > (1646) C13H10BrN3O5S > (1646) 400.209625244141 > (1646) > (1646) 21 > (1646) F > (1646) 7 > (1646) MyriaScreenII > (1646) http://myriascreen.com/ > (1646) S(c1c([N+]([O-])=O)cccc1)(NNC(c1cc(Br)ccc1)=O)(=O)=O > (1646) (3-bromophenyl)-N-{[(2-nitrophenyl)sulfonyl]amino}carboxamide > (1646) 8 > (1646) 4 > (1646) 3 > (1646) -3.7424738407135 > (1646) 1.8692706823349 > (1646) 5 > (1646) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 0.0200 0.5100 0.0000 C 0 0 0 0 0 0 -0.8600 0.0000 0.0000 C 0 0 0 0 0 0 -1.7200 0.4900 0.0000 C 0 0 0 0 0 0 -2.5900 -0.0200 0.0000 C 0 0 0 0 0 0 -3.4600 0.4900 0.0000 Br 0 0 0 0 0 0 -2.5900 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7200 -1.5100 0.0000 C 0 0 0 0 0 0 -0.8600 -1.0000 0.0000 C 0 0 0 0 0 0 0.0200 1.5100 0.0000 O 0 0 0 0 0 0 0.8800 0.0000 0.0000 N 0 0 0 0 0 0 1.7500 0.5100 0.0000 C 0 0 0 0 0 0 2.6100 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 10 11 1 0 11 12 1 0 12 13 2 0 M END > (1647) ST036666 > (1647) C10H10BrNO > (1647) 240.099533081055 > (1647) > (1647) 21 > (1647) G > (1647) 7 > (1647) MyriaScreenII > (1647) http://myriascreen.com/ > (1647) C(c1cc(Br)ccc1)(=O)NCC=C > (1647) (3-bromophenyl)-N-prop-2-enylcarboxamide > (1647) 2 > (1647) 4 > (1647) 3 > (1647) -3.65831637382507 > (1647) 2.8717725276947 > (1647) 1 > (1647) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 1.2700 0.5400 0.0000 N 0 0 0 0 0 0 1.2700 -0.4700 0.0000 C 0 0 0 0 0 0 0.4100 -0.9800 0.0000 N 0 0 0 0 0 0 -0.4700 -0.4700 0.0000 C 0 0 0 0 0 0 -1.3300 -0.9900 0.0000 C 0 0 0 0 0 0 -2.2100 -0.5200 0.0000 C 0 0 0 0 0 0 -3.0400 -1.0200 0.0000 C 0 0 0 0 0 0 -3.8900 -0.5000 0.0000 Br 0 0 0 0 0 0 -3.0400 -2.0400 0.0000 C 0 0 0 0 0 0 -2.1600 -2.5200 0.0000 C 0 0 0 0 0 0 -1.3200 -1.9800 0.0000 C 0 0 0 0 0 0 -0.4700 0.5500 0.0000 O 0 0 0 0 0 0 2.1400 -0.9800 0.0000 C 0 0 0 0 0 0 3.0100 -0.4600 0.0000 C 0 0 0 0 0 0 3.0100 0.5100 0.0000 N 0 0 0 0 0 0 2.1400 1.0300 0.0000 C 0 0 0 0 0 0 2.1400 2.0100 0.0000 O 0 0 0 0 0 0 2.9900 2.5200 0.0000 C 0 0 0 0 0 0 3.8900 -0.9500 0.0000 O 0 0 0 0 0 0 3.8800 -1.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 2 0 2 3 1 0 2 13 2 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 2 0 5 11 1 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 M END > (1648) ST036672 > (1648) C13H12BrN3O3 > (1648) 338.160705566406 > (1648) > (1648) 21 > (1648) H > (1648) 7 > (1648) MyriaScreenII > (1648) http://myriascreen.com/ > (1648) n1c(NC(c2cc(Br)ccc2)=O)cc(nc1OC)OC > (1648) N-(2,6-dimethoxypyrimidin-4-yl)(3-bromophenyl)carboxamide > (1648) 6 > (1648) 4 > (1648) 3 > (1648) -3.85475015640259 > (1648) 2.23616504669189 > (1648) 3 > (1648) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.5100 -1.2200 0.0000 S 0 0 0 0 0 0 -0.5000 -1.2400 0.0000 N 0 0 0 0 0 0 0.0000 -0.3700 0.0000 C 0 0 0 0 0 0 1.0100 -0.3700 0.0000 C 0 0 0 0 0 0 1.5000 -1.2500 0.0000 C 0 0 0 0 0 0 0.9900 -2.1100 0.0000 O 0 0 0 0 0 0 2.5100 -1.2600 0.0000 C 0 0 0 0 0 0 3.0100 -0.3900 0.0000 C 0 0 0 0 0 0 4.0100 -0.4100 0.0000 C 0 0 0 0 0 0 4.5000 -1.2800 0.0000 C 0 0 0 0 0 0 3.9900 -2.1400 0.0000 C 0 0 0 0 0 0 2.9900 -2.1300 0.0000 C 0 0 0 0 0 0 1.5200 0.4900 0.0000 C 0 0 0 0 0 0 1.0200 1.3500 0.0000 C 0 0 0 0 0 0 0.0200 1.3600 0.0000 C 0 0 0 0 0 0 -0.4900 0.5000 0.0000 C 0 0 0 0 0 0 1.5200 2.2200 0.0000 Cl 0 0 0 0 0 0 -1.5100 -2.2200 0.0000 O 0 0 0 0 0 0 -1.5100 -0.2300 0.0000 O 0 0 0 0 0 0 -2.5000 -1.2200 0.0000 C 0 0 0 0 0 0 -3.0000 -0.3600 0.0000 C 0 0 0 0 0 0 -3.9900 -0.3600 0.0000 C 0 0 0 0 0 0 -4.5000 -1.2200 0.0000 C 0 0 0 0 0 0 -3.9900 -2.0800 0.0000 C 0 0 0 0 0 0 -3.0000 -2.0800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 19 2 0 1 20 1 0 2 3 1 0 3 4 2 0 3 16 1 0 4 5 1 0 4 13 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (1649) ST036701 > (1649) C19H14ClNO3S > (1649) 371.843811035156 > (1649) > (1649) 21 > (1649) A > (1649) 8 > (1649) MyriaScreenII > (1649) http://myriascreen.com/ > (1649) S(Nc1c(C(=O)c2ccccc2)cc(cc1)Cl)(=O)(=O)c1ccccc1 > (1649) 5-chloro-2-[(phenylsulfonyl)amino]phenyl phenyl ketone > (1649) 4 > (1649) 4 > (1649) 1 > (1649) -5.00550508499146 > (1649) 4.70036935806274 > (1649) 3 > (1649) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 0.0100 0.2700 0.0000 C 0 0 0 0 0 0 -0.8600 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8600 -1.2100 0.0000 C 0 0 0 0 0 0 -1.7100 -1.7300 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2200 0.0000 C 0 0 0 0 0 0 -1.7300 0.2600 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7900 0.0000 Cl 0 0 0 0 0 0 0.0200 -1.7100 0.0000 Cl 0 0 0 0 0 0 0.0100 1.2800 0.0000 O 0 0 0 0 0 0 0.8800 -0.2100 0.0000 N 0 0 0 0 0 0 1.7500 0.2700 0.0000 C 0 0 0 0 0 0 1.7500 1.2500 0.0000 C 0 0 0 0 0 0 2.6500 1.7500 0.0000 O 0 0 0 0 0 0 3.5000 1.2500 0.0000 C 0 0 0 0 0 0 0.9100 1.7500 0.0000 O 0 0 0 0 0 0 2.6300 -0.2100 0.0000 C 0 0 0 0 0 0 3.5000 0.2700 0.0000 C 0 0 0 0 0 0 2.6000 -1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 9 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 16 2 0 14 15 1 0 17 18 1 0 17 19 1 0 M END > (1650) ST036711 > (1650) C13H15Cl2NO3 > (1650) 304.172454833984 > (1650) > (1650) 21 > (1650) B > (1650) 8 > (1650) MyriaScreenII > (1650) http://myriascreen.com/ > (1650) C(c1c(cc(cc1)Cl)Cl)(NC(C(=O)OC)C(C)C)=O > (1650) methyl 2-[(2,4-dichlorophenyl)carbonylamino]-3-methylbutanoate > (1650) 4 > (1650) 4 > (1650) 5 > (1650) -4.21252346038818 > (1650) 3.54062056541443 > (1650) 3 > (1650) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 4.6600 -1.3100 0.0000 C 0 0 0 0 0 0 3.7800 -1.7900 0.0000 C 0 0 0 0 0 0 2.9200 -1.2500 0.0000 C 0 0 0 0 0 0 2.9500 -0.2600 0.0000 C 0 0 0 0 0 0 3.8300 0.2200 0.0000 C 0 0 0 0 0 0 4.6700 -0.3400 0.0000 C 0 0 0 0 0 0 3.8600 1.2100 0.0000 F 0 0 0 0 0 0 2.0500 0.2800 0.0000 N 0 0 0 0 0 0 1.1600 -0.2200 0.0000 C 0 0 0 0 0 0 0.3000 0.2800 0.0000 C 0 0 0 0 0 0 0.3200 1.2500 0.0000 C 0 0 0 0 0 0 -0.5100 1.7900 0.0000 C 0 0 0 0 0 0 -1.3900 1.2800 0.0000 C 0 0 0 0 0 0 -2.2900 1.7900 0.0000 C 0 0 0 0 0 0 -3.1400 1.2800 0.0000 N 0 0 0 0 0 0 -3.1300 0.2900 0.0000 C 0 0 0 0 0 0 -4.0800 -0.0300 0.0000 C 0 0 0 0 0 0 -4.6700 0.7400 0.0000 C 0 0 0 0 0 0 -4.1000 1.5700 0.0000 N 0 0 0 0 0 0 -4.3800 -0.9900 0.0000 Br 0 0 0 0 0 0 -1.3900 0.2900 0.0000 C 0 0 0 0 0 0 -0.5400 -0.2100 0.0000 C 0 0 0 0 0 0 1.1600 -1.2300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 1 0 9 10 1 0 9 23 2 0 10 11 1 0 10 22 2 0 11 12 2 0 12 13 1 0 13 14 1 0 13 21 2 0 14 15 1 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 21 22 1 0 M END > (1651) ST036725 > (1651) C17H13BrFN3O > (1651) 374.212249755859 > (1651) > (1651) 21 > (1651) C > (1651) 8 > (1651) MyriaScreenII > (1651) http://myriascreen.com/ > (1651) c1ccc(NC(c2ccc(Cn3ncc(c3)Br)cc2)=O)c(F)c1 > (1651) {4-[(4-bromopyrazolyl)methyl]phenyl}-N-(2-fluorophenyl)carboxamide > (1651) 4 > (1651) 4 > (1651) 1 > (1651) -4.6356987953186 > (1651) 4.25268793106079 > (1651) 1 > (1651) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.8500 0.7900 0.0000 C 0 0 0 0 0 0 -1.8500 1.7800 0.0000 C 0 0 0 0 0 0 -0.9600 2.2900 0.0000 C 0 0 0 0 0 0 -0.1400 1.7500 0.0000 C 0 0 0 0 0 0 -0.1500 0.7700 0.0000 C 0 0 0 0 0 0 0.7000 0.2800 0.0000 C 0 0 0 0 0 0 0.7000 -0.7300 0.0000 O 0 0 0 0 0 0 1.6000 0.7700 0.0000 N 0 0 0 0 0 0 2.4900 0.2300 0.0000 C 0 0 0 0 0 0 3.3800 0.7200 0.0000 C 0 0 0 0 0 0 4.2200 0.1500 0.0000 C 0 0 0 0 0 0 4.2000 -0.8100 0.0000 C 0 0 0 0 0 0 3.3200 -1.3000 0.0000 C 0 0 0 0 0 0 2.4700 -0.7600 0.0000 C 0 0 0 0 0 0 3.3100 -2.2900 0.0000 Cl 0 0 0 0 0 0 5.1300 0.5900 0.0000 Cl 0 0 0 0 0 0 -0.9900 0.2900 0.0000 C 0 0 0 0 0 0 -2.7400 2.2900 0.0000 C 0 0 0 0 0 0 -3.6000 1.7800 0.0000 N 0 0 0 0 0 0 -3.5800 0.7900 0.0000 C 0 0 0 0 0 0 -4.5300 0.4700 0.0000 C 0 0 0 0 0 0 -5.1300 1.2400 0.0000 C 0 0 0 0 0 0 -4.5500 2.0700 0.0000 N 0 0 0 0 0 0 -4.8400 -0.5000 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 17 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 17 2 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 15 1 0 18 19 1 0 19 20 1 0 19 23 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (1652) ST036728 > (1652) C17H12BrCl2N3O > (1652) 425.111297607422 > (1652) > (1652) 21 > (1652) D > (1652) 8 > (1652) MyriaScreenII > (1652) http://myriascreen.com/ > (1652) c1cc(C(Nc2cc(Cl)cc(c2)Cl)=O)ccc1Cn1ncc(c1)Br > (1652) N-(3,5-dichlorophenyl){4-[(4-bromopyrazolyl)methyl]phenyl}carboxamide > (1652) 4 > (1652) 4 > (1652) 1 > (1652) -5.15018081665039 > (1652) 5.44598627090454 > (1652) 1 > (1652) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.3900 0.2400 0.0000 C 0 0 0 0 0 0 -1.2900 0.7500 0.0000 C 0 0 0 0 0 0 -1.2900 1.7600 0.0000 C 0 0 0 0 0 0 -2.1500 2.2700 0.0000 C 0 0 0 0 0 0 -3.0100 1.7600 0.0000 C 0 0 0 0 0 0 -3.0100 0.7500 0.0000 C 0 0 0 0 0 0 -2.1500 0.2600 0.0000 N 0 0 0 0 0 0 0.5000 0.7500 0.0000 O 0 0 0 0 0 0 -0.4100 -0.7800 0.0000 N 0 0 0 0 0 0 0.4400 -1.2900 0.0000 C 0 0 0 0 0 0 1.2900 -0.7800 0.0000 C 0 0 0 0 0 0 2.1500 -1.2900 0.0000 C 0 0 0 0 0 0 3.0100 -0.7800 0.0000 C 0 0 0 0 0 0 3.0100 0.2200 0.0000 C 0 0 0 0 0 0 2.1500 0.7200 0.0000 C 0 0 0 0 0 0 1.2900 0.2200 0.0000 C 0 0 0 0 0 0 0.4400 -2.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 9 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 9 10 1 0 10 11 1 0 10 17 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (1653) ST037084 > (1653) C14H14N2O > (1653) 226.278045654297 > (1653) > (1653) 21 > (1653) E > (1653) 8 > (1653) MyriaScreenII > (1653) http://myriascreen.com/ > (1653) C(NC(c1ccccc1)C)(c1ncccc1)=O > (1653) N-(phenylethyl)-2-pyridylcarboxamide > (1653) 3 > (1653) 4 > (1653) 2 > (1653) -3.72786617279053 > (1653) 2.39921450614929 > (1653) 1 > (1653) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.3900 -0.3300 0.0000 C 0 0 0 0 0 0 -0.5500 -0.7000 0.0000 C 0 0 0 0 0 0 -0.7300 -1.7000 0.0000 C 0 0 0 0 0 0 -1.6700 -2.0400 0.0000 C 0 0 0 0 0 0 -2.4200 -1.4200 0.0000 C 0 0 0 0 0 0 -2.2600 -0.4200 0.0000 C 0 0 0 0 0 0 -1.3300 -0.0500 0.0000 C 0 0 0 0 0 0 -3.0400 0.2300 0.0000 C 0 0 0 0 0 0 0.0800 -2.3200 0.0000 N 0 0 0 0 0 0 1.0100 -1.9800 0.0000 C 0 0 0 0 0 0 1.1700 -0.9500 0.0000 C 0 0 0 0 0 0 1.7900 -2.6100 0.0000 O 0 0 0 0 0 0 0.5500 0.6400 0.0000 C 0 0 0 0 0 0 1.4800 1.0100 0.0000 C 0 0 0 0 0 0 2.2600 0.4200 0.0000 C 0 0 0 0 0 0 1.6700 -0.3600 0.0000 F 0 0 0 0 0 0 2.8500 1.2000 0.0000 F 0 0 0 0 0 0 3.0400 -0.1700 0.0000 F 0 0 0 0 0 0 1.6400 1.9800 0.0000 C 0 0 0 0 0 0 0.8600 2.6100 0.0000 C 0 0 0 0 0 0 -0.1100 2.2000 0.0000 C 0 0 0 0 0 0 -0.2300 1.2300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 13 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 9 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 9 10 1 0 10 11 1 0 10 12 2 0 13 14 2 0 13 22 1 0 14 15 1 0 14 19 1 0 15 16 1 0 15 17 1 0 15 18 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (1654) ST037141 > (1654) C17H14F3NO > (1654) 305.299499511719 > (1654) > (1654) 21 > (1654) F > (1654) 8 > (1654) MyriaScreenII > (1654) http://myriascreen.com/ > (1654) c12C(c3c(C(F)(F)F)cccc3)CC(Nc1ccc(c2)C)=O > (1654) 6-methyl-4-[2-(trifluoromethyl)phenyl]-1,3,4-trihydroquinolin-2-one > (1654) 2 > (1654) 4 > (1654) 1 > (1654) -4.62528610229492 > (1654) 4.91258955001831 > (1654) 1 > (1654) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 2.6000 0.0100 0.0000 C 0 0 0 0 0 0 3.4700 0.4900 0.0000 C 0 0 0 0 0 0 4.3300 0.9900 0.0000 C 0 0 0 0 0 0 3.4700 1.5000 0.0000 C 0 0 0 0 0 0 2.6000 -0.9900 0.0000 O 0 0 0 0 0 0 1.7400 0.5100 0.0000 N 0 0 0 0 0 0 0.8700 0.0100 0.0000 C 0 0 0 0 0 0 0.8900 -0.9700 0.0000 C 0 0 0 0 0 0 0.0100 -1.4700 0.0000 C 0 0 0 0 0 0 -0.8500 -0.9700 0.0000 C 0 0 0 0 0 0 -1.7100 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.9900 0.0000 C 0 0 0 0 0 0 -2.6000 0.0100 0.0000 C 0 0 0 0 0 0 -3.4700 0.4900 0.0000 C 0 0 0 0 0 0 -4.3300 0.0100 0.0000 N 0 0 0 0 0 0 -4.3300 -0.9900 0.0000 C 0 0 0 0 0 0 -3.4500 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0400 0.0000 C 0 0 0 0 0 0 0.0000 0.5100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 6 1 0 2 3 1 0 2 4 1 0 3 4 1 0 6 7 1 0 7 8 1 0 7 19 2 0 8 9 2 0 9 10 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 M END > (1655) ST037337 > (1655) C16H16N2O > (1655) 252.31591796875 > (1655) > (1655) 21 > (1655) G > (1655) 8 > (1655) MyriaScreenII > (1655) http://myriascreen.com/ > (1655) C(C1CC1)(Nc1ccc(cc1)Cc1ccncc1)=O > (1655) cyclopropyl-N-[4-(4-pyridylmethyl)phenyl]carboxamide > (1655) 3 > (1655) 4 > (1655) 1 > (1655) -4.2101035118103 > (1655) 3.62630701065063 > (1655) 1 > (1655) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 0.4000 -0.0200 0.0000 C 0 0 0 0 0 0 0.4000 0.9500 0.0000 C 0 0 0 0 0 0 1.2200 1.4200 0.0000 C 0 0 0 0 0 0 2.0600 0.9500 0.0000 C 0 0 0 0 0 0 2.0600 -0.0200 0.0000 C 0 0 0 0 0 0 1.2200 -0.5000 0.0000 C 0 0 0 0 0 0 2.8800 1.4100 0.0000 N 0 0 0 0 0 0 -0.4100 -1.4200 0.0000 O 0 0 0 0 0 0 -1.2400 0.0000 0.0000 N 0 0 0 0 0 0 -1.2400 0.9600 0.0000 C 0 0 0 0 0 0 -2.8800 0.9600 0.0000 C 0 0 0 0 0 0 -2.8800 0.0000 0.0000 C 0 0 0 0 0 0 -2.0600 -0.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (1656) ST037410 > (1656) C11H14N2O > (1656) 190.245040893555 > (1656) > (1656) 21 > (1656) H > (1656) 8 > (1656) MyriaScreenII > (1656) http://myriascreen.com/ > (1656) C(N1CCCC1)(c1ccc(cc1)N)=O > (1656) 4-aminophenyl pyrrolidinyl ketone > (1656) 3 > (1656) 4 > (1656) 0 > (1656) -3.1980094909668 > (1656) 1.35424840450287 > (1656) 1 > (1656) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 25 0 0 0 0 0 0 0 0999 V2000 -0.8600 0.0000 0.0000 C 0 0 0 0 0 0 -1.7400 0.5000 0.0000 C 0 0 0 0 0 0 -2.5900 0.0000 0.0000 C 0 0 0 0 0 0 -3.4700 0.5000 0.0000 C 0 0 0 0 0 0 -2.5900 -1.0100 0.0000 O 0 0 0 0 0 0 -1.7500 1.4900 0.0000 C 0 0 0 0 0 0 -0.8900 1.9900 0.0000 C 0 0 0 0 0 0 -2.6200 1.9800 0.0000 O 0 0 0 0 0 0 -1.3600 -0.8700 0.0000 C 0 0 0 0 0 0 -2.2300 -0.3700 0.0000 F 0 0 0 0 0 0 -0.4900 -1.3700 0.0000 F 0 0 0 0 0 0 -1.8500 -1.7300 0.0000 F 0 0 0 0 0 0 -0.3700 0.8700 0.0000 C 0 0 0 0 0 0 -1.2400 1.3700 0.0000 F 0 0 0 0 0 0 0.5000 0.3700 0.0000 F 0 0 0 0 0 0 0.1300 1.7400 0.0000 F 0 0 0 0 0 0 0.0100 -0.5000 0.0000 N 0 0 0 0 0 0 0.8800 0.0000 0.0000 C 0 0 0 0 0 0 1.7400 -0.4900 0.0000 C 0 0 0 0 0 0 1.7400 -1.4900 0.0000 C 0 0 0 0 0 0 2.6100 -1.9900 0.0000 C 0 0 0 0 0 0 3.4700 -1.4800 0.0000 C 0 0 0 0 0 0 3.4700 -0.4900 0.0000 N 0 0 0 0 0 0 2.5900 0.0200 0.0000 C 0 0 0 0 0 0 0.8800 1.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 13 1 0 1 17 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 5 2 0 6 7 1 0 6 8 2 0 9 10 1 0 9 11 1 0 9 12 1 0 13 14 1 0 13 15 1 0 13 16 1 0 17 18 1 0 18 19 1 0 18 25 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (1657) ST037614 > (1657) C14H12F6N2O3 > (1657) 370.251373291016 > (1657) > (1657) 21 > (1657) A > (1657) 9 > (1657) MyriaScreenII > (1657) http://myriascreen.com/ > (1657) C(NC(c1cnccc1)=O)(C(C(=O)C)C(=O)C)(C(F)(F)F)C(F)(F)F > (1657) N-[2-acetyl-1,1-bis(trifluoromethyl)-3-oxobutyl]-3-pyridylcarboxamide > (1657) 5 > (1657) 4 > (1657) 5 > (1657) -3.06612539291382 > (1657) -0.47334823012352 > (1657) 3 > (1657) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 2.0200 0.3000 0.0000 C 0 0 0 0 0 0 2.9300 -0.1700 0.0000 C 0 0 0 0 0 0 3.6200 0.5400 0.0000 C 0 0 0 0 0 0 3.1500 1.4400 0.0000 C 0 0 0 0 0 0 3.6900 2.2700 0.0000 C 0 0 0 0 0 0 4.7000 2.2400 0.0000 C 0 0 0 0 0 0 5.1800 1.3300 0.0000 C 0 0 0 0 0 0 4.6400 0.4900 0.0000 C 0 0 0 0 0 0 2.1700 1.2600 0.0000 S 0 0 0 0 0 0 3.1100 -1.1400 0.0000 C 0 0 0 0 0 0 3.2800 -2.1300 0.0000 N 0 0 0 0 0 0 1.1300 -0.1700 0.0000 N 0 0 0 0 0 0 0.2900 0.3900 0.0000 C 0 0 0 0 0 0 -0.6100 -0.0900 0.0000 C 0 0 0 0 0 0 -1.5400 0.2600 0.0000 C 0 0 0 0 0 0 -2.1500 -0.5000 0.0000 N 0 0 0 0 0 0 -1.6400 -1.3300 0.0000 C 0 0 0 0 0 0 -0.6700 -1.0800 0.0000 C 0 0 0 0 0 0 -2.0100 -2.2700 0.0000 O 0 0 0 0 0 0 -3.1500 -0.5200 0.0000 C 0 0 0 0 0 0 -3.6500 0.3300 0.0000 C 0 0 0 0 0 0 -3.1400 1.1800 0.0000 C 0 0 0 0 0 0 -4.6700 0.3300 0.0000 C 0 0 0 0 0 0 -5.1600 1.1900 0.0000 C 0 0 0 0 0 0 -5.1800 -0.5400 0.0000 C 0 0 0 0 0 0 -4.6600 -1.4100 0.0000 C 0 0 0 0 0 0 -3.6400 -1.3800 0.0000 C 0 0 0 0 0 0 0.3300 1.3600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 9 1 0 1 12 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 3 0 12 13 1 0 13 14 1 0 13 28 2 0 14 15 1 0 14 18 1 0 15 16 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 2 0 20 21 2 0 20 27 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 M END > (1658) ST037749 > (1658) C22H23N3O2S > (1658) 393.509643554688 > (1658) > (1658) 21 > (1658) B > (1658) 9 > (1658) MyriaScreenII > (1658) http://myriascreen.com/ > (1658) c1(c(c2CCCCc2s1)C#N)NC(C1CN(c2c(c(C)ccc2)C)C(C1)=O)=O > (1658) [1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-N-(3-cyano(4,5,6,7-tetrahydroben zo[b]thiophen-2-yl))carboxamide > (1658) 5 > (1658) 4 > (1658) 1 > (1658) -5.25889873504639 > (1658) 4.9115514755249 > (1658) 2 > (1658) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.8200 2.0900 0.0000 C 0 0 0 0 0 0 -3.2200 1.2900 0.0000 C 0 0 0 0 0 0 -2.2200 1.4100 0.0000 C 0 0 0 0 0 0 -1.8400 2.3100 0.0000 O 0 0 0 0 0 0 -1.6300 0.6000 0.0000 N 0 0 0 0 0 0 -0.6300 0.7200 0.0000 C 0 0 0 0 0 0 -0.2400 1.6400 0.0000 C 0 0 0 0 0 0 0.7700 1.7500 0.0000 C 0 0 0 0 0 0 1.3500 0.9500 0.0000 C 0 0 0 0 0 0 0.9500 0.0200 0.0000 C 0 0 0 0 0 0 1.5400 -0.7800 0.0000 C 0 0 0 0 0 0 1.2400 -1.7300 0.0000 C 0 0 0 0 0 0 2.0500 -2.3100 0.0000 S 0 0 0 0 0 0 2.8600 -1.7100 0.0000 C 0 0 0 0 0 0 3.8200 -2.0200 0.0000 C 0 0 0 0 0 0 2.5400 -0.7800 0.0000 N 0 0 0 0 0 0 -0.0400 -0.0900 0.0000 C 0 0 0 0 0 0 -3.6200 0.3600 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 18 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 17 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 17 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 M END > (1659) ST037815 > (1659) C14H16N2OS > (1659) 260.359924316406 > (1659) > (1659) 21 > (1659) C > (1659) 9 > (1659) MyriaScreenII > (1659) http://myriascreen.com/ > (1659) CC(C(Nc1cc(c2nc(sc2)C)ccc1)=O)C > (1659) 2-methyl-N-[3-(2-methyl(1,3-thiazol-4-yl))phenyl]propanamide > (1659) 3 > (1659) 4 > (1659) 2 > (1659) -4.3569278717041 > (1659) 4.1385383605957 > (1659) 1 > (1659) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.1400 -0.8400 0.0000 C 0 0 0 0 0 0 -1.1400 -0.8400 0.0000 C 0 0 0 0 0 0 -1.4400 -1.7900 0.0000 N 0 0 0 0 0 0 -0.6300 -2.3700 0.0000 O 0 0 0 0 0 0 0.1600 -1.7900 0.0000 N 0 0 0 0 0 0 -1.7700 -0.0400 0.0000 C 0 0 0 0 0 0 -2.7500 -0.2000 0.0000 C 0 0 0 0 0 0 -3.3800 0.5900 0.0000 C 0 0 0 0 0 0 -3.0200 1.5300 0.0000 C 0 0 0 0 0 0 -2.0100 1.6800 0.0000 C 0 0 0 0 0 0 -1.4000 0.8900 0.0000 C 0 0 0 0 0 0 -3.6500 2.3100 0.0000 Cl 0 0 0 0 0 0 0.4700 -0.0200 0.0000 N 0 0 0 0 0 0 1.4600 -0.1400 0.0000 C 0 0 0 0 0 0 1.8600 -1.0600 0.0000 O 0 0 0 0 0 0 2.0600 0.6600 0.0000 C 0 0 0 0 0 0 3.0500 0.5500 0.0000 C 0 0 0 0 0 0 3.6500 1.3300 0.0000 C 0 0 0 0 0 0 3.2700 2.2600 0.0000 C 0 0 0 0 0 0 2.2700 2.3700 0.0000 C 0 0 0 0 0 0 1.6800 1.5700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 13 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (1660) ST038705 > (1660) C15H10ClN3O2 > (1660) 299.716125488281 > (1660) > (1660) 21 > (1660) D > (1660) 9 > (1660) MyriaScreenII > (1660) http://myriascreen.com/ > (1660) c1(c(non1)c1ccc(cc1)Cl)NC(=O)c1ccccc1 > (1660) N-[4-(4-chlorophenyl)(1,2,5-oxadiazol-3-yl)]benzamide > (1660) 5 > (1660) 4 > (1660) 0 > (1660) -4.28806066513062 > (1660) 3.71805334091187 > (1660) 2 > (1660) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.5400 0.5700 0.0000 S 0 0 0 0 0 0 1.5300 0.6900 0.0000 C 0 0 0 0 0 0 2.1100 -0.0900 0.0000 C 0 0 0 0 0 0 3.1200 0.0300 0.0000 C 0 0 0 0 0 0 3.5100 0.9400 0.0000 C 0 0 0 0 0 0 2.9000 1.7500 0.0000 C 0 0 0 0 0 0 1.8900 1.6200 0.0000 C 0 0 0 0 0 0 4.5000 1.0300 0.0000 O 0 0 0 0 0 0 5.0800 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.5600 0.0000 O 0 0 0 0 0 0 0.6600 -0.4000 0.0000 O 0 0 0 0 0 0 -0.4400 0.4400 0.0000 N 0 0 0 0 0 0 -1.0600 1.2300 0.0000 C 0 0 0 0 0 0 -2.0600 1.0300 0.0000 C 0 0 0 0 0 0 -2.3900 0.0700 0.0000 C 0 0 0 0 0 0 -1.8300 -0.7500 0.0000 C 0 0 0 0 0 0 -2.3900 -1.5400 0.0000 N 0 0 0 0 0 0 -3.3500 -1.2300 0.0000 C 0 0 0 0 0 0 -3.3500 -0.2400 0.0000 C 0 0 0 0 0 0 -4.2100 0.2800 0.0000 C 0 0 0 0 0 0 -5.0800 -0.2400 0.0000 C 0 0 0 0 0 0 -5.0800 -1.2700 0.0000 C 0 0 0 0 0 0 -4.2100 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8200 -0.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 2 0 1 12 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 16 24 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (1661) ST038710 > (1661) C18H20N2O3S > (1661) 344.434478759766 > (1661) > (1661) 21 > (1661) E > (1661) 9 > (1661) MyriaScreenII > (1661) http://myriascreen.com/ > (1661) S(c1ccc(cc1)OC)(=O)(=O)NCCc1c([nH]c2c1cccc2)C > (1661) [(4-methoxyphenyl)sulfonyl][2-(2-methylindol-3-yl)ethyl]amine > (1661) 5 > (1661) 4 > (1661) 3 > (1661) -5.01940059661865 > (1661) 4.93377923965454 > (1661) 3 > (1661) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.0100 0.0500 0.0000 N 0 0 0 0 0 0 -2.5000 -0.8100 0.0000 C 0 0 0 0 0 0 -1.4900 -0.8100 0.0000 C 0 0 0 0 0 0 -0.9800 0.0500 0.0000 C 0 0 0 0 0 0 -1.4900 0.9300 0.0000 C 0 0 0 0 0 0 -2.5000 0.9300 0.0000 C 0 0 0 0 0 0 -3.0100 1.7800 0.0000 C 0 0 0 0 0 0 -3.5100 0.9300 0.0000 C 0 0 0 0 0 0 0.0100 0.0500 0.0000 N 0 0 0 0 0 0 0.5100 0.9300 0.0000 C 0 0 0 0 0 0 1.5100 0.9400 0.0000 C 0 0 0 0 0 0 2.0400 0.0900 0.0000 C 0 0 0 0 0 0 3.0300 0.1100 0.0000 C 0 0 0 0 0 0 3.5100 0.9900 0.0000 C 0 0 0 0 0 0 2.9800 1.8200 0.0000 C 0 0 0 0 0 0 1.9800 1.7900 0.0000 C 0 0 0 0 0 0 -3.3500 -1.3000 0.0000 C 0 0 0 0 0 0 -2.5000 -1.8200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 17 1 0 2 18 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (1662) ST038760 > (1662) C16H26N2 > (1662) 246.395919799805 > (1662) 2HCl > (1662) 21 > (1662) F > (1662) 9 > (1662) MyriaScreenII > (1662) http://myriascreen.com/ > (1662) N1C(CC(CC1(C)C)NCc1ccccc1)(C)C > (1662) benzyl(2,2,6,6-tetramethyl(4-piperidyl))amine > (1662) 2 > (1662) 4 > (1662) 2 > (1662) -4.16094255447388 > (1662) 3.48776888847351 > (1662) 0 > (1662) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 1.2800 -0.2600 0.0000 C 0 0 0 0 0 0 2.1700 0.2100 0.0000 C 0 0 0 0 0 0 3.0400 -0.3100 0.0000 O 0 0 0 0 0 0 2.2200 1.2200 0.0000 O 0 0 0 0 0 0 1.3600 1.7400 0.0000 C 0 0 0 0 0 0 1.3800 2.7300 0.0000 C 0 0 0 0 0 0 0.4400 0.2600 0.0000 C 0 0 0 0 0 0 -0.4400 -0.2300 0.0000 C 0 0 0 0 0 0 -1.3100 0.2800 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2100 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2200 0.0000 C 0 0 0 0 0 0 -1.3100 -1.7200 0.0000 C 0 0 0 0 0 0 -0.4400 -1.2000 0.0000 C 0 0 0 0 0 0 -3.0400 -1.7400 0.0000 O 0 0 0 0 0 0 -3.0400 -2.7300 0.0000 C 0 0 0 0 0 0 0.4700 1.2500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 M END > (1663) ST038846 > (1663) C12H17NO3 > (1663) 223.271926879883 > (1663) > (1663) 21 > (1663) G > (1663) 9 > (1663) MyriaScreenII > (1663) http://myriascreen.com/ > (1663) C(C(=O)OCC)C(c1ccc(cc1)OC)N > (1663) ethyl 3-amino-3-(4-methoxyphenyl)propanoate > (1663) 4 > (1663) 4 > (1663) 4 > (1663) -3.39064359664917 > (1663) 1.65724241733551 > (1663) 3 > (1663) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 2.9900 0.5200 0.0000 N 0 0 0 0 0 0 2.3900 1.3500 0.0000 C 0 0 0 0 0 0 1.4500 1.0300 0.0000 C 0 0 0 0 0 0 1.4500 0.0400 0.0000 C 0 0 0 0 0 0 2.4000 -0.2700 0.0000 C 0 0 0 0 0 0 2.6000 -1.2800 0.0000 C 0 0 0 0 0 0 1.8600 -1.9300 0.0000 C 0 0 0 0 0 0 0.9000 -1.6200 0.0000 C 0 0 0 0 0 0 0.6900 -0.6300 0.0000 C 0 0 0 0 0 0 0.1400 -2.2900 0.0000 O 0 0 0 0 0 0 -0.7700 -1.9600 0.0000 C 0 0 0 0 0 0 0.6500 1.6200 0.0000 C 0 0 0 0 0 0 -0.2700 1.2000 0.0000 C 0 0 0 0 0 0 -1.0800 1.8300 0.0000 N 0 0 0 0 0 0 -1.9600 1.4300 0.0000 C 0 0 0 0 0 0 -2.0700 0.4200 0.0000 C 0 0 0 0 0 0 -1.4100 -0.3000 0.0000 S 0 0 0 0 0 0 -1.9400 -1.1500 0.0000 C 0 0 0 0 0 0 -2.9000 -0.9400 0.0000 C 0 0 0 0 0 0 -2.9900 0.0400 0.0000 C 0 0 0 0 0 0 -2.7800 2.0300 0.0000 O 0 0 0 0 0 0 2.6700 2.2900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 22 1 0 3 4 1 0 3 12 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 21 2 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (1664) ST038895 > (1664) C17H18N2O2S > (1664) 314.408203125 > (1664) > (1664) 21 > (1664) H > (1664) 9 > (1664) MyriaScreenII > (1664) http://myriascreen.com/ > (1664) [nH]1c(c(CCNC(c2sccc2)=O)c2c1ccc(OC)c2)C > (1664) N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]-2-thienylcarboxamide > (1664) 4 > (1664) 4 > (1664) 5 > (1664) -4.68567419052124 > (1664) 4.29054069519043 > (1664) 2 > (1664) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 23 0 0 0 0 0 0 0 0999 V2000 1.3000 -0.0700 0.0000 C 0 0 0 0 0 0 0.4300 0.4300 0.0000 S 0 0 0 0 0 0 -0.4300 -0.0700 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0600 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5600 0.0000 O 0 0 0 0 0 0 -2.1600 -1.0600 0.0000 C 0 0 0 0 0 0 -2.1600 -0.0700 0.0000 C 0 0 0 0 0 0 -1.3000 0.4300 0.0000 C 0 0 0 0 0 0 -1.3000 1.4400 0.0000 O 0 0 0 0 0 0 -3.0300 -1.5600 0.0000 C 0 0 0 0 0 0 0.4300 -1.5600 0.0000 O 0 0 0 0 0 0 0.8000 0.8000 0.0000 C 0 0 0 0 0 0 -0.2000 0.8000 0.0000 F 0 0 0 0 0 0 1.3000 1.6600 0.0000 F 0 0 0 0 0 0 0.8000 1.8000 0.0000 F 0 0 0 0 0 0 1.8000 -0.9300 0.0000 C 0 0 0 0 0 0 1.8000 -1.9300 0.0000 F 0 0 0 0 0 0 2.8000 -0.9300 0.0000 F 0 0 0 0 0 0 1.3000 -1.8000 0.0000 F 0 0 0 0 0 0 2.1600 0.4300 0.0000 C 0 0 0 0 0 0 3.0300 -0.0700 0.0000 O 0 0 0 0 0 0 2.1600 1.4400 0.0000 O 0 0 0 0 0 0 3.0300 1.9300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 16 1 0 1 20 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 1 0 4 11 2 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 1 0 16 18 1 0 16 19 1 0 20 21 2 0 20 22 1 0 22 23 1 0 M END > (1665) ST038943 > (1665) C11H8F6O5S > (1665) 366.237945556641 > (1665) > (1665) 21 > (1665) A > (1665) 10 > (1665) MyriaScreenII > (1665) http://myriascreen.com/ > (1665) C(Sc1c(oc(cc1O)C)=O)(C(F)(F)F)(C(F)(F)F)C(=O)OC > (1665) methyl 3,3,3-trifluoro-2-(4-hydroxy-6-methyl-2-oxopyran-3-ylthio)-2-(trifluoro methyl)propanoate > (1665) 5 > (1665) 4 > (1665) 5 > (1665) -3.70359468460083 > (1665) 2.20650506019592 > (1665) 5 > (1665) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.0100 0.0000 C 0 0 0 0 0 0 0.8700 2.5100 0.0000 C 0 0 0 0 0 0 1.7400 2.0100 0.0000 C 0 0 0 0 0 0 1.7400 1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 2.5100 0.0000 C 0 0 0 0 0 0 -1.7400 2.0100 0.0000 C 0 0 0 0 0 0 -1.7400 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 1.5800 0.2100 0.0000 O 0 0 0 0 0 0 1.7200 -0.9900 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 0.8800 -2.5100 0.0000 C 0 0 0 0 0 0 0.0300 -2.0100 0.0000 C 0 0 0 0 0 0 0.0200 -1.0200 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 11 1 0 1 18 1 0 2 3 1 0 2 10 2 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 13 1 0 11 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (1666) ST039046 > (1666) C16H23NO > (1666) 245.364761352539 > (1666) > (1666) 21 > (1666) B > (1666) 10 > (1666) MyriaScreenII > (1666) http://myriascreen.com/ > (1666) c12C(C3(O)CCCCC3)(NCCc1cccc2)C > (1666) 1-(1-methyl-1,2,3,4-tetrahydroisoquinolyl)cyclohexan-1-ol > (1666) 2 > (1666) 4 > (1666) 2 > (1666) -4.19558715820313 > (1666) 3.8094322681427 > (1666) 1 > (1666) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -2.1100 0.7000 0.0000 N 0 0 0 0 0 0 -3.0700 0.9600 0.0000 C 0 0 0 0 0 0 -3.6600 -0.1900 0.0000 C 0 0 0 0 0 0 -2.8400 -0.7300 0.0000 C 0 0 0 0 0 0 -1.9500 -0.2900 0.0000 C 0 0 0 0 0 0 -1.1400 -0.8300 0.0000 C 0 0 0 0 0 0 -1.1800 -1.8100 0.0000 C 0 0 0 0 0 0 -2.0700 -2.2600 0.0000 C 0 0 0 0 0 0 -2.9000 -1.7200 0.0000 C 0 0 0 0 0 0 -3.7800 -2.1600 0.0000 C 0 0 0 0 0 0 -4.5800 -1.6200 0.0000 C 0 0 0 0 0 0 -4.5400 -0.6400 0.0000 C 0 0 0 0 0 0 -3.4700 1.8700 0.0000 O 0 0 0 0 0 0 -1.4000 1.4100 0.0000 C 0 0 0 0 0 0 -0.4100 1.4100 0.0000 C 0 0 0 0 0 0 0.0900 2.2600 0.0000 O 0 0 0 0 0 0 0.0900 0.5500 0.0000 N 0 0 0 0 0 0 1.0400 0.3000 0.0000 C 0 0 0 0 0 0 1.7500 1.0000 0.0000 C 0 0 0 0 0 0 2.7000 0.7400 0.0000 C 0 0 0 0 0 0 2.9000 -0.2300 0.0000 C 0 0 0 0 0 0 3.8400 -0.5400 0.0000 C 0 0 0 0 0 0 4.5800 0.1300 0.0000 C 0 0 0 0 0 0 4.3800 1.0900 0.0000 C 0 0 0 0 0 0 3.4400 1.4100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 1 0 2 13 2 0 3 4 1 0 3 12 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (1667) ST039066 > (1667) C21H18N2O2 > (1667) 330.386199951172 > (1667) > (1667) 21 > (1667) C > (1667) 10 > (1667) MyriaScreenII > (1667) http://myriascreen.com/ > (1667) n1(c(c2cccc3c2c1ccc3)=O)CC(=O)NCCc1ccccc1 > (1667) > (1667) 4 > (1667) 4 > (1667) 4 > (1667) -4.79815006256104 > (1667) 3.99051523208618 > (1667) 2 > (1667) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.6800 -0.9500 0.0000 N 0 0 0 0 0 0 -1.7000 -0.7400 0.0000 C 0 0 0 0 0 0 -1.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.5100 0.6600 0.0000 C 0 0 0 0 0 0 -3.1800 -0.0900 0.0000 C 0 0 0 0 0 0 -4.1600 0.1200 0.0000 C 0 0 0 0 0 0 -4.4700 1.0700 0.0000 C 0 0 0 0 0 0 -3.8000 1.8200 0.0000 C 0 0 0 0 0 0 -2.8200 1.6100 0.0000 C 0 0 0 0 0 0 -0.7300 0.7500 0.0000 C 0 0 0 0 0 0 0.1400 0.2500 0.0000 C 0 0 0 0 0 0 1.0000 0.7500 0.0000 N 0 0 0 0 0 0 1.8700 0.2500 0.0000 C 0 0 0 0 0 0 2.7300 0.7500 0.0000 C 0 0 0 0 0 0 3.6000 0.2500 0.0000 C 0 0 0 0 0 0 3.6000 -0.7500 0.0000 O 0 0 0 0 0 0 4.4700 -1.2500 0.0000 C 0 0 0 0 0 0 4.4700 -2.2500 0.0000 C 0 0 0 0 0 0 4.4700 0.7500 0.0000 C 0 0 0 0 0 0 4.4700 1.7500 0.0000 C 0 0 0 0 0 0 3.6000 2.2500 0.0000 C 0 0 0 0 0 0 2.7300 1.7500 0.0000 C 0 0 0 0 0 0 1.8700 -0.7500 0.0000 O 0 0 0 0 0 0 -0.8300 -1.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 24 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 23 2 0 14 15 1 0 14 22 2 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 1 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (1668) ST039414 > (1668) C20H22N2O2 > (1668) 322.406951904297 > (1668) > (1668) 21 > (1668) D > (1668) 10 > (1668) MyriaScreenII > (1668) http://myriascreen.com/ > (1668) [nH]1c(c(CCNC(c2c(OCC)cccc2)=O)c2c1cccc2)C > (1668) (2-ethoxyphenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide > (1668) 4 > (1668) 4 > (1668) 6 > (1668) -5.23974704742432 > (1668) 5.76228284835815 > (1668) 2 > (1668) 2 $$$$ 12131116032D http://www.chemnavigator.com 40 43 0 0 0 0 0 0 0 0999 V2000 3.9200 1.2400 0.0000 C 0 0 0 0 0 0 2.9100 0.9900 0.0000 C 0 0 0 0 0 0 2.6200 0.0300 0.0000 N 0 0 0 0 0 0 1.6600 -0.2300 0.0000 C 0 0 0 0 0 0 0.9600 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.2000 0.0000 N 0 0 0 0 0 0 -0.6000 0.9600 0.0000 C 0 0 0 0 0 0 -1.5400 0.7100 0.0000 C 0 0 0 0 0 0 -2.2700 1.4300 0.0000 N 0 0 0 0 0 0 -3.2300 1.1900 0.0000 C 0 0 0 0 0 0 -3.9500 1.9100 0.0000 C 0 0 0 0 0 0 -4.9400 1.6300 0.0000 C 0 0 0 0 0 0 -5.2000 0.6600 0.0000 C 0 0 0 0 0 0 -4.4900 -0.0300 0.0000 C 0 0 0 0 0 0 -3.5000 0.2000 0.0000 C 0 0 0 0 0 0 -2.7500 -0.5400 0.0000 C 0 0 0 0 0 0 -3.6700 2.8600 0.0000 C 0 0 0 0 0 0 -1.6400 0.3800 0.0000 O 0 0 0 0 0 0 0.3800 0.9600 0.0000 C 0 0 0 0 0 0 0.9000 1.8400 0.0000 C 0 0 0 0 0 0 0.3900 2.7400 0.0000 C 0 0 0 0 0 0 -0.5800 2.7500 0.0000 C 0 0 0 0 0 0 -1.0800 1.8900 0.0000 C 0 0 0 0 0 0 -0.3200 -0.7300 0.0000 C 0 0 0 0 0 0 -1.3000 -0.9200 0.0000 C 0 0 0 0 0 0 -1.6200 -1.8400 0.0000 C 0 0 0 0 0 0 -2.6100 -1.9800 0.0000 N 0 0 0 0 0 0 -2.9600 -2.9100 0.0000 C 0 0 0 0 0 0 -3.2500 -1.2100 0.0000 C 0 0 0 0 0 0 -0.9800 -2.6100 0.0000 C 0 0 0 0 0 0 -0.0100 -2.4200 0.0000 C 0 0 0 0 0 0 0.3200 -1.4900 0.0000 C 0 0 0 0 0 0 1.0300 0.7200 0.0000 O 0 0 0 0 0 0 3.3200 -0.6800 0.0000 C 0 0 0 0 0 0 4.3000 -0.4500 0.0000 C 0 0 0 0 0 0 4.6000 0.5200 0.0000 C 0 0 0 0 0 0 2.2000 1.6900 0.0000 O 0 0 0 0 0 0 4.2200 2.1900 0.0000 N 0 0 0 0 0 0 3.5400 2.9000 0.0000 O 0 0 0 0 0 0 5.2100 2.3700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 36 2 0 1 38 1 0 2 3 1 0 2 37 2 0 3 4 1 0 3 34 1 0 4 5 1 0 5 6 1 0 5 33 2 0 6 7 1 0 6 24 1 0 7 8 1 0 7 19 1 0 7 23 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 11 17 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 24 25 2 0 24 32 1 0 25 26 1 0 26 27 1 0 26 30 2 0 27 28 1 0 27 29 1 0 30 31 1 0 31 32 2 0 34 35 2 0 35 36 1 0 38 39 1 0 38 40 2 0 M CHG 2 38 1 39 -1 M END > (1669) ST039425 > (1669) C30H35N5O5 > (1669) 545.638610839844 > (1669) > (1669) 21 > (1669) E > (1669) 10 > (1669) MyriaScreenII > (1669) http://myriascreen.com/ > (1669) c1(c(n(CC(N(C2(C(Nc3c(cccc3C)C)=O)CCCCC2)c2cc(N(C)C)ccc2)=O)ccc1)=O)[N+]([O-])=O > (1669) N-[3-(dimethylamino)phenyl]-N-{[N-(2,6-dimethylphenyl)carbamoyl]cyclohexyl}-2- (3-nitro-2-oxohydropyridyl)acetamide > (1669) 10 > (1669) 2 > (1669) 4 > (1669) -6.43322324752808 > (1669) 6.29674386978149 > (1669) 5 > (1669) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.2500 -0.4400 0.0000 C 0 0 0 0 0 0 -2.3600 0.5400 0.0000 C 0 0 0 0 0 0 -3.3400 0.7600 0.0000 C 0 0 0 0 0 0 -3.8300 -0.1100 0.0000 C 0 0 0 0 0 0 -3.1700 -0.8300 0.0000 S 0 0 0 0 0 0 -3.6500 1.7000 0.0000 O 0 0 0 0 0 0 -2.9900 2.4400 0.0000 C 0 0 0 0 0 0 -2.0000 2.2400 0.0000 C 0 0 0 0 0 0 -1.7000 1.3100 0.0000 O 0 0 0 0 0 0 -1.3600 -0.9500 0.0000 C 0 0 0 0 0 0 -0.4900 -0.4400 0.0000 N 0 0 0 0 0 0 0.3800 -0.9300 0.0000 C 0 0 0 0 0 0 1.2600 -0.4300 0.0000 C 0 0 0 0 0 0 2.1300 -0.9200 0.0000 C 0 0 0 0 0 0 2.9800 -0.4200 0.0000 C 0 0 0 0 0 0 3.8300 0.0800 0.0000 F 0 0 0 0 0 0 2.4700 0.4400 0.0000 F 0 0 0 0 0 0 3.4900 -1.2800 0.0000 F 0 0 0 0 0 0 2.1300 -1.9300 0.0000 C 0 0 0 0 0 0 1.2400 -2.4400 0.0000 C 0 0 0 0 0 0 0.3900 -1.9400 0.0000 C 0 0 0 0 0 0 -1.3600 -1.9500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 22 2 0 11 12 1 0 12 13 1 0 12 21 2 0 13 14 2 0 14 15 1 0 14 19 1 0 15 16 1 0 15 17 1 0 15 18 1 0 19 20 2 0 20 21 1 0 M END > (1670) ST039429 > (1670) C14H10F3NO3S > (1670) 329.299560546875 > (1670) > (1670) 21 > (1670) F > (1670) 10 > (1670) MyriaScreenII > (1670) http://myriascreen.com/ > (1670) c1(c2c(OCCO2)cs1)C(Nc1cc(C(F)(F)F)ccc1)=O > (1670) 2H,3H-thiopheno[3,4-e]1,4-dioxan-5-yl-N-[3-(trifluoromethyl)phenyl]carboxamide > (1670) 4 > (1670) 4 > (1670) 1 > (1670) -3.93755030632019 > (1670) 2.79426503181458 > (1670) 3 > (1670) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.8300 -0.4000 0.0000 C 0 0 0 0 0 0 -2.5200 0.5800 0.0000 C 0 0 0 0 0 0 -1.5300 0.8000 0.0000 N 0 0 0 0 0 0 -0.8300 0.0700 0.0000 C 0 0 0 0 0 0 0.1400 0.3100 0.0000 C 0 0 0 0 0 0 0.4200 1.2700 0.0000 N 0 0 0 0 0 0 1.3800 1.5200 0.0000 C 0 0 0 0 0 0 2.0900 0.8000 0.0000 C 0 0 0 0 0 0 1.8200 -0.1600 0.0000 C 0 0 0 0 0 0 2.5200 -0.8700 0.0000 C 0 0 0 0 0 0 3.4900 -0.6100 0.0000 C 0 0 0 0 0 0 3.7400 0.3500 0.0000 C 0 0 0 0 0 0 3.0300 1.0500 0.0000 C 0 0 0 0 0 0 -0.2700 1.9900 0.0000 C 0 0 0 0 0 0 -1.2500 1.7600 0.0000 C 0 0 0 0 0 0 -3.2000 1.3100 0.0000 O 0 0 0 0 0 0 -3.7400 -0.8100 0.0000 N 0 0 0 0 0 0 -3.6200 -1.8000 0.0000 C 0 0 0 0 0 0 -2.6500 -1.9900 0.0000 N 0 0 0 0 0 0 -2.1500 -1.1400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 20 2 0 2 3 1 0 2 16 2 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 14 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 17 18 2 0 18 19 1 0 19 20 1 0 M END > (1671) ST039457 > (1671) C14H17N5O > (1671) 271.322082519531 > (1671) > (1671) 21 > (1671) G > (1671) 10 > (1671) MyriaScreenII > (1671) http://myriascreen.com/ > (1671) c1(C(N2CCN(CC2)Cc2ccccc2)=O)nc[nH]n1 > (1671) 1H-1,2,4-triazol-3-yl 4-benzylpiperazinyl ketone > (1671) 6 > (1671) 4 > (1671) 1 > (1671) -3.3438720703125 > (1671) 0.647277235984802 > (1671) 1 > (1671) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 0.1300 -0.7000 0.0000 C 0 0 0 0 0 0 -0.3500 0.1700 0.0000 C 0 0 0 0 0 0 -1.3300 -0.0200 0.0000 C 0 0 0 0 0 0 -1.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -0.5600 -1.4300 0.0000 S 0 0 0 0 0 0 -2.4000 -1.4000 0.0000 C 0 0 0 0 0 0 -3.2000 -0.8000 0.0000 C 0 0 0 0 0 0 -3.0700 0.2000 0.0000 C 0 0 0 0 0 0 -2.1300 0.6000 0.0000 C 0 0 0 0 0 0 -4.1200 -1.1900 0.0000 C 0 0 0 0 0 0 0.0600 1.0600 0.0000 C 0 0 0 0 0 0 0.4800 1.9500 0.0000 N 0 0 0 0 0 0 1.1300 -0.8200 0.0000 N 0 0 0 0 0 0 1.7200 -0.0200 0.0000 C 0 0 0 0 0 0 2.7100 -0.1300 0.0000 C 0 0 0 0 0 0 3.3000 0.6900 0.0000 C 0 0 0 0 0 0 2.5000 1.2800 0.0000 F 0 0 0 0 0 0 4.1200 0.0900 0.0000 F 0 0 0 0 0 0 3.8900 1.5000 0.0000 F 0 0 0 0 0 0 3.1100 -1.0400 0.0000 C 0 0 0 0 0 0 3.5000 -1.9500 0.0000 F 0 0 0 0 0 0 4.0200 -0.6300 0.0000 F 0 0 0 0 0 0 2.1900 -1.4300 0.0000 F 0 0 0 0 0 0 1.3300 0.9100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 10 1 0 8 9 1 0 11 12 3 0 13 14 1 0 14 15 1 0 14 24 2 0 15 16 1 0 15 20 1 0 16 17 1 0 16 18 1 0 16 19 1 0 20 21 1 0 20 22 1 0 20 23 1 0 M END > (1672) ST039458 > (1672) C14H12F6N2OS > (1672) 370.318572998047 > (1672) > (1672) 21 > (1672) H > (1672) 10 > (1672) MyriaScreenII > (1672) http://myriascreen.com/ > (1672) c1(c(c2CCC(Cc2s1)C)C#N)NC(C(C(F)(F)F)C(F)(F)F)=O > (1672) N-(3-cyano-6-methyl(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))-3,3,3-trifluoro- 2-(trifluoromethyl)propanamide > (1672) 3 > (1672) 4 > (1672) 1 > (1672) -4.42229223251343 > (1672) 4.19508075714111 > (1672) 1 > (1672) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 1.6300 1.7700 0.0000 C 0 0 0 0 0 0 0.8500 2.3500 0.0000 C 0 0 0 0 0 0 0.0300 1.7700 0.0000 C 0 0 0 0 0 0 0.3200 0.8300 0.0000 C 0 0 0 0 0 0 -0.3300 0.0800 0.0000 N 0 0 0 0 0 0 -1.3100 0.2900 0.0000 C 0 0 0 0 0 0 -1.9900 -0.4600 0.0000 C 0 0 0 0 0 0 -1.6800 -1.4100 0.0000 C 0 0 0 0 0 0 -2.3500 -2.1600 0.0000 C 0 0 0 0 0 0 -3.3400 -1.9200 0.0000 C 0 0 0 0 0 0 -3.6400 -0.9700 0.0000 C 0 0 0 0 0 0 -2.9500 -0.2400 0.0000 C 0 0 0 0 0 0 -4.0200 -2.6700 0.0000 O 0 0 0 0 0 0 -5.0000 -2.4400 0.0000 C 0 0 0 0 0 0 -2.0500 -3.1200 0.0000 O 0 0 0 0 0 0 -1.0600 -3.3600 0.0000 C 0 0 0 0 0 0 -1.6200 1.2300 0.0000 C 0 0 0 0 0 0 -0.9600 1.9900 0.0000 C 0 0 0 0 0 0 1.3200 0.8300 0.0000 S 0 0 0 0 0 0 0.8500 3.3600 0.0000 N 0 0 0 0 0 0 2.6300 1.7700 0.0000 C 0 0 0 0 0 0 3.1300 2.6300 0.0000 O 0 0 0 0 0 0 3.1300 0.9300 0.0000 N 0 0 0 0 0 0 4.1300 0.9300 0.0000 C 0 0 0 0 0 0 5.0000 1.4200 0.0000 C 0 0 0 0 0 0 5.0000 0.4100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 19 1 0 1 21 1 0 2 3 1 0 2 20 1 0 3 4 2 0 3 18 1 0 4 5 1 0 4 19 1 0 5 6 2 0 6 7 1 0 6 17 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 1 0 17 18 2 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 25 26 1 0 M END > (1673) ST039506 > (1673) C19H19N3O3S > (1673) 369.444274902344 > (1673) > (1673) 21 > (1673) A > (1673) 11 > (1673) MyriaScreenII > (1673) http://myriascreen.com/ > (1673) c1(sc2nc(c3cc(OC)c(cc3)OC)ccc2c1N)C(NC1CC1)=O > (1673) [3-amino-6-(3,4-dimethoxyphenyl)thiopheno[2,3-b]pyridin-2-yl]-N-cyclopropylcar boxamide > (1673) 6 > (1673) 4 > (1673) 5 > (1673) -4.55790567398071 > (1673) 3.48328328132629 > (1673) 3 > (1673) 3 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -2.3100 -0.1900 0.0000 C 0 0 0 0 0 0 -3.1100 0.4100 0.0000 C 0 0 0 0 0 0 -2.9900 1.4000 0.0000 C 0 0 0 0 0 0 -3.7900 1.9900 0.0000 F 0 0 0 0 0 0 -2.4000 2.1900 0.0000 F 0 0 0 0 0 0 -2.0800 1.7800 0.0000 F 0 0 0 0 0 0 -4.0300 0.0200 0.0000 C 0 0 0 0 0 0 -4.1500 -0.9700 0.0000 C 0 0 0 0 0 0 -3.3500 -1.5700 0.0000 N 0 0 0 0 0 0 -2.4400 -1.1800 0.0000 C 0 0 0 0 0 0 -1.6400 -1.7800 0.0000 S 0 0 0 0 0 0 -0.7800 -1.2800 0.0000 C 0 0 0 0 0 0 0.2200 -1.2800 0.0000 C 0 0 0 0 0 0 1.1000 -0.7800 0.0000 N 0 0 0 0 0 0 2.1100 -0.7800 0.0000 C 0 0 0 0 0 0 2.6100 0.0900 0.0000 C 0 0 0 0 0 0 3.6200 0.0900 0.0000 C 0 0 0 0 0 0 4.1200 -0.7800 0.0000 C 0 0 0 0 0 0 3.6200 -1.6500 0.0000 C 0 0 0 0 0 0 2.6100 -1.6500 0.0000 C 0 0 0 0 0 0 5.1300 -0.7800 0.0000 O 0 0 0 0 0 0 5.6300 -1.6500 0.0000 C 0 0 0 0 0 0 2.1100 0.9600 0.0000 O 0 0 0 0 0 0 2.6100 1.8400 0.0000 C 0 0 0 0 0 0 0.3600 -2.1900 0.0000 O 0 0 0 0 0 0 -4.9500 -1.2500 0.0000 C 0 0 0 0 0 0 -5.6300 -0.7300 0.0000 C 0 0 0 0 0 0 -5.5300 0.1300 0.0000 C 0 0 0 0 0 0 -1.4000 0.2000 0.0000 C 0 0 0 0 0 0 -1.2800 1.1900 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 10 1 0 1 29 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 5 1 0 3 6 1 0 7 8 2 0 7 28 1 0 8 9 1 0 8 26 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 25 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 23 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 23 24 1 0 26 27 1 0 27 28 1 0 29 30 3 0 M END > (1674) ST039549 > (1674) C20H18F3N3O3S > (1674) 437.442535400391 > (1674) > (1674) 21 > (1674) B > (1674) 11 > (1674) MyriaScreenII > (1674) http://myriascreen.com/ > (1674) c1(c(C(F)(F)F)c2CCCc2nc1SCC(Nc1c(cc(cc1)OC)OC)=O)C#N > (1674) N-(2,4-dimethoxyphenyl)-2-[3-cyano-4-(trifluoromethyl)(5,6,7-trihydrocyclopent a[1,2-e]pyridin-2-ylthio)]acetamide > (1674) 6 > (1674) 4 > (1674) 5 > (1674) -4.89206838607788 > (1674) 4.13442611694336 > (1674) 3 > (1674) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.2600 0.4200 0.0000 C 0 0 0 0 0 0 -1.2700 0.3900 0.0000 C 0 0 0 0 0 0 -1.7900 -0.4600 0.0000 C 0 0 0 0 0 0 -2.7900 -0.4600 0.0000 C 0 0 0 0 0 0 -3.2700 0.4200 0.0000 C 0 0 0 0 0 0 -2.7700 1.2900 0.0000 C 0 0 0 0 0 0 -1.7900 1.2700 0.0000 C 0 0 0 0 0 0 -4.2900 0.4400 0.0000 O 0 0 0 0 0 0 -4.7700 1.2800 0.0000 C 0 0 0 0 0 0 -3.2900 -1.3100 0.0000 Br 0 0 0 0 0 0 0.2500 -0.4500 0.0000 O 0 0 0 0 0 0 0.2500 1.2800 0.0000 N 0 0 0 0 0 0 1.2500 1.2800 0.0000 C 0 0 0 0 0 0 1.7600 0.4200 0.0000 C 0 0 0 0 0 0 2.7500 0.4200 0.0000 C 0 0 0 0 0 0 3.2500 1.3000 0.0000 C 0 0 0 0 0 0 4.2400 1.3100 0.0000 C 0 0 0 0 0 0 4.7700 0.4500 0.0000 C 0 0 0 0 0 0 4.2800 -0.4100 0.0000 C 0 0 0 0 0 0 3.2700 -0.4300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (1675) ST039617 > (1675) C16H20BrNO2 > (1675) 338.244354248047 > (1675) > (1675) 21 > (1675) C > (1675) 11 > (1675) MyriaScreenII > (1675) http://myriascreen.com/ > (1675) C(c1cc(Br)c(cc1)OC)(=O)NCCC1=CCCCC1 > (1675) (3-bromo-4-methoxyphenyl)-N-(2-cyclohex-1-enylethyl)carboxamide > (1675) 3 > (1675) 4 > (1675) 5 > (1675) -4.81001472473145 > (1675) 5.08060741424561 > (1675) 2 > (1675) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.5600 -0.9900 0.0000 N 0 0 0 0 0 0 1.5600 -0.8200 0.0000 C 0 0 0 0 0 0 2.0100 -1.7000 0.0000 C 0 0 0 0 0 0 1.3100 -2.4000 0.0000 C 0 0 0 0 0 0 0.4200 -1.9600 0.0000 C 0 0 0 0 0 0 3.0100 -1.7400 0.0000 C 0 0 0 0 0 0 3.5500 -0.9000 0.0000 C 0 0 0 0 0 0 3.0700 0.0000 0.0000 C 0 0 0 0 0 0 2.1000 0.0300 0.0000 C 0 0 0 0 0 0 -0.1700 -0.2800 0.0000 C 0 0 0 0 0 0 0.0600 0.6800 0.0000 O 0 0 0 0 0 0 -1.1300 -0.5700 0.0000 C 0 0 0 0 0 0 -1.3500 -1.5300 0.0000 C 0 0 0 0 0 0 -2.3200 -1.8200 0.0000 C 0 0 0 0 0 0 -3.0400 -1.1300 0.0000 O 0 0 0 0 0 0 -2.8100 -0.1800 0.0000 C 0 0 0 0 0 0 -1.8500 0.1200 0.0000 C 0 0 0 0 0 0 -1.6400 1.1000 0.0000 C 0 0 0 0 0 0 -2.3800 1.8000 0.0000 C 0 0 0 0 0 0 -3.3300 1.4900 0.0000 C 0 0 0 0 0 0 -3.5500 0.5000 0.0000 C 0 0 0 0 0 0 -2.1800 2.7900 0.0000 C 0 0 0 0 0 0 -2.5400 -2.7900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 2 0 2 9 1 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 23 2 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (1676) ST039636 > (1676) C19H19NO3 > (1676) 309.364807128906 > (1676) > (1676) 21 > (1676) D > (1676) 11 > (1676) MyriaScreenII > (1676) http://myriascreen.com/ > (1676) N1(c2c(cccc2)CC1)C(=O)CCC(Oc1ccc(cc1)C)=O > (1676) 4-methylphenyl 4-indolinyl-4-oxobutanoate > (1676) 4 > (1676) 4 > (1676) 4 > (1676) -4.69466543197632 > (1676) 4.01737880706787 > (1676) 3 > (1676) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.0500 -0.0200 0.0000 C 0 0 0 0 0 0 -0.0600 -0.0100 0.0000 C 0 0 0 0 0 0 0.4300 0.8700 0.0000 N 0 0 0 0 0 0 1.4600 0.8700 0.0000 C 0 0 0 0 0 0 1.9600 0.0000 0.0000 C 0 0 0 0 0 0 1.4400 -0.8500 0.0000 C 0 0 0 0 0 0 1.9400 -1.7100 0.0000 C 0 0 0 0 0 0 2.9300 -1.7200 0.0000 C 0 0 0 0 0 0 3.4500 -0.8600 0.0000 C 0 0 0 0 0 0 2.9600 0.0000 0.0000 C 0 0 0 0 0 0 1.9700 1.7200 0.0000 C 0 0 0 0 0 0 0.4500 -0.8600 0.0000 O 0 0 0 0 0 0 -1.6800 -0.8100 0.0000 O 0 0 0 0 0 0 -2.6300 -0.4700 0.0000 C 0 0 0 0 0 0 -2.5800 0.5200 0.0000 C 0 0 0 0 0 0 -1.6300 0.8000 0.0000 C 0 0 0 0 0 0 -3.4500 -1.0400 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 16 2 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 1 0 4 11 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 M END > (1677) ST039643 > (1677) C13H12BrNO2 > (1677) 294.147827148438 > (1677) > (1677) 21 > (1677) E > (1677) 11 > (1677) MyriaScreenII > (1677) http://myriascreen.com/ > (1677) c1(C(NC(c2ccccc2)C)=O)oc(Br)cc1 > (1677) (5-bromo(2-furyl))-N-(phenylethyl)carboxamide > (1677) 3 > (1677) 4 > (1677) 2 > (1677) -3.99097156524658 > (1677) 3.29629373550415 > (1677) 2 > (1677) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.4400 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 N 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 0.4400 0.0000 0.0000 C 0 0 0 0 0 0 0.4400 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 1.5000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 2.1600 3.0000 0.0000 O 0 0 0 0 0 0 0.4300 3.0000 0.0000 O 0 0 0 0 0 0 -0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 3.0000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 -3.0000 0.0000 O 0 0 0 0 0 0 -0.4300 -1.4900 0.0000 C 0 0 0 0 0 0 -1.3000 -1.9900 0.0000 C 0 0 0 0 0 0 -2.1700 -1.4900 0.0000 C 0 0 0 0 0 0 -2.1700 -0.4800 0.0000 C 0 0 0 0 0 0 -1.3000 0.0200 0.0000 C 0 0 0 0 0 0 -0.4300 -0.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 15 1 0 2 3 1 0 3 4 1 0 3 13 2 0 4 5 2 0 5 6 1 0 6 7 1 0 6 12 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (1678) ST039648 > (1678) C16H21NO3 > (1678) 275.347686767578 > (1678) > (1678) 21 > (1678) F > (1678) 11 > (1678) MyriaScreenII > (1678) http://myriascreen.com/ > (1678) C(Nc1ccc(C(=O)OCC)cc1)(=O)C1CCCCC1 > (1678) ethyl 4-(cyclohexylcarbonylamino)benzoate > (1678) 4 > (1678) 4 > (1678) 3 > (1678) -4.72068405151367 > (1678) 5.17550992965698 > (1678) 3 > (1678) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0.8700 0.5100 0.0000 C 0 0 0 0 0 0 1.7300 1.0100 0.0000 C 0 0 0 0 0 0 2.6000 0.5100 0.0000 O 0 0 0 0 0 0 1.7200 2.0100 0.0000 O 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0100 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5100 0.0000 C 0 0 0 0 0 0 -1.7300 -2.0100 0.0000 C 0 0 0 0 0 0 -1.7400 2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 11 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 1 0 7 13 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > (1679) ST039717 > (1679) C10H12O3 > (1679) 180.203475952148 > (1679) > (1679) 21 > (1679) G > (1679) 11 > (1679) MyriaScreenII > (1679) http://myriascreen.com/ > (1679) c1(OCC(=O)O)c(ccc(c1)C)C > (1679) 2-(2,5-dimethylphenoxy)acetic acid > (1679) 3 > (1679) 4 > (1679) 4 > (1679) -3.35744833946228 > (1679) 2.51010465621948 > (1679) 3 > (1679) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 22 0 0 0 0 0 0 0 0999 V2000 -6.4700 -0.2400 0.0000 C 0 0 0 0 0 0 -5.6100 0.2900 0.0000 N 0 0 0 0 0 0 -4.7500 -0.2400 0.0000 N 0 0 0 0 0 0 -3.8900 0.2900 0.0000 C 0 0 0 0 0 0 -3.8900 1.2400 0.0000 O 0 0 0 0 0 0 -2.9900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 0.2900 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -0.3900 0.2900 0.0000 C 0 0 0 0 0 0 0.4700 -0.2400 0.0000 C 0 0 0 0 0 0 1.3200 0.2900 0.0000 C 0 0 0 0 0 0 2.2000 -0.2400 0.0000 C 0 0 0 0 0 0 3.0500 0.2900 0.0000 C 0 0 0 0 0 0 3.9200 -0.2400 0.0000 N 0 0 0 0 0 0 4.7700 0.2900 0.0000 N 0 0 0 0 0 0 5.6300 -0.2400 0.0000 C 0 0 0 0 0 0 5.6300 -1.2400 0.0000 O 0 0 0 0 0 0 6.5000 0.2300 0.0000 O 0 0 0 0 0 0 7.3300 -0.2400 0.0000 C 0 0 0 0 0 0 3.0500 1.2400 0.0000 O 0 0 0 0 0 0 -6.4700 -1.2400 0.0000 O 0 0 0 0 0 0 -7.3300 0.2300 0.0000 O 0 0 0 0 0 0 -7.3300 1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 21 2 0 1 22 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 20 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 22 23 1 0 M END > (1680) ST039718 > (1680) C13H24N4O6 > (1680) 332.35693359375 > (1680) > (1680) 21 > (1680) H > (1680) 11 > (1680) MyriaScreenII > (1680) http://myriascreen.com/ > (1680) C(NNC(=O)CCCCCCCC(NNC(=O)OC)=O)(=O)OC > (1680) N-(methoxycarbonylamino)-N'-(methoxycarbonylamino)nonane-1,9-diamide > (1680) 10 > (1680) 4 > (1680) 12 > (1680) -2.48621225357056 > (1680) -1.62468385696411 > (1680) 6 > (1680) 4 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.2100 0.0000 N 0 0 0 0 0 0 1.2600 1.7000 0.0000 C 0 0 0 0 0 0 2.1000 1.2100 0.0000 C 0 0 0 0 0 0 2.9400 1.7000 0.0000 C 0 0 0 0 0 0 3.7800 1.2100 0.0000 C 0 0 0 0 0 0 2.9400 2.6700 0.0000 C 0 0 0 0 0 0 1.2600 -0.2400 0.0000 S 0 0 0 0 0 0 1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 2.1000 -2.6700 0.0000 C 0 0 0 0 0 0 2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 N 0 0 0 0 0 0 -2.9400 0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 1.2100 0.0000 N 0 0 0 0 0 0 -2.1000 1.7000 0.0000 C 0 0 0 0 0 0 -2.1000 2.6700 0.0000 O 0 0 0 0 0 0 -3.7800 -0.2400 0.0000 O 0 0 0 0 0 0 -2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 16 17 1 0 16 22 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 M END > (1681) R137332 > (1681) C15H22N4O2S > (1681) 322.431427001953 > (1681) > (1681) 22 > (1681) A > (1681) 2 > (1681) MyriaScreenII > (1681) http://myriascreen.com/ > (1681) c12c(nc(n2CCC(C)C)SCC(=C)C)n(c([nH]c1=O)=O)C > (1681) 3-methyl-7-(3-methylbutyl)-8-(2-methylprop-2-enylthio)-1,3,7-trihydropurine-2, 6-dione > (1681) 6 > (1681) 4 > (1681) 6 > (1681) -4.47617387771606 > (1681) 3.42901945114136 > (1681) 2 > (1681) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 0.7300 0.0000 C 0 0 0 0 0 0 2.9400 1.2100 0.0000 C 0 0 0 0 0 0 3.7800 0.7300 0.0000 C 0 0 0 0 0 0 2.9400 2.1800 0.0000 C 0 0 0 0 0 0 1.2600 -0.7300 0.0000 N 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 2.1000 -2.1800 0.0000 C 0 0 0 0 0 0 2.9400 -1.7000 0.0000 C 0 0 0 0 0 0 0.4200 -2.1800 0.0000 C 0 0 0 0 0 0 -2.1000 -0.7300 0.0000 N 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 0.7300 0.0000 N 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 2.1800 0.0000 O 0 0 0 0 0 0 -3.7800 -0.7300 0.0000 O 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 16 17 1 0 16 22 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 M END > (1682) R137561 > (1682) C15H25N5O2 > (1682) 307.39599609375 > (1682) > (1682) 22 > (1682) B > (1682) 2 > (1682) MyriaScreenII > (1682) http://myriascreen.com/ > (1682) c12c(nc(n2CCC(C)C)NC(CC)C)n(c([nH]c1=O)=O)C > (1682) 3-methyl-7-(3-methylbutyl)-8-[(methylpropyl)amino]-1,3,7-trihydropurine-2,6-di one > (1682) 7 > (1682) 4 > (1682) 5 > (1682) -4.02842235565186 > (1682) 2.31874966621399 > (1682) 2 > (1682) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 2.0900 0.4800 0.0000 C 0 0 0 0 0 0 2.9300 0.9700 0.0000 C 0 0 0 0 0 0 3.7700 0.4800 0.0000 C 0 0 0 0 0 0 2.9300 1.9300 0.0000 C 0 0 0 0 0 0 1.2600 -0.9700 0.0000 S 0 0 0 0 0 0 1.2600 -1.9300 0.0000 C 0 0 0 0 0 0 -2.0900 -0.9700 0.0000 N 0 0 0 0 0 0 -2.9300 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9300 0.4800 0.0000 N 0 0 0 0 0 0 -2.0900 0.9700 0.0000 C 0 0 0 0 0 0 -2.0900 1.9300 0.0000 O 0 0 0 0 0 0 -3.7700 0.9700 0.0000 C 0 0 0 0 0 0 -3.7700 -0.9700 0.0000 O 0 0 0 0 0 0 -2.0900 -1.9300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 13 14 1 0 13 20 1 0 14 15 1 0 14 19 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (1683) R137634 > (1683) C13H20N4O2S > (1683) 296.3935546875 > (1683) > (1683) 22 > (1683) C > (1683) 2 > (1683) MyriaScreenII > (1683) http://myriascreen.com/ > (1683) c12c(nc(n2CCC(C)C)SC)n(c(n(c1=O)C)=O)C > (1683) 1,3-dimethyl-7-(3-methylbutyl)-8-methylthio-1,3,7-trihydropurine-2,6-dione > (1683) 6 > (1683) 4 > (1683) 4 > (1683) -4.2200403213501 > (1683) 2.81133818626404 > (1683) 2 > (1683) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.1100 0.6200 0.0000 C 0 0 0 0 0 0 -2.1100 -0.3600 0.0000 C 0 0 0 0 0 0 -1.2700 -0.8400 0.0000 N 0 0 0 0 0 0 -0.4200 -0.3600 0.0000 C 0 0 0 0 0 0 -0.4200 0.6200 0.0000 N 0 0 0 0 0 0 0.0700 1.4600 0.0000 C 0 0 0 0 0 0 -0.4200 2.3100 0.0000 C 0 0 0 0 0 0 0.0600 3.1500 0.0000 C 0 0 0 0 0 0 -1.4000 2.3100 0.0000 C 0 0 0 0 0 0 0.4200 -0.8400 0.0000 N 0 0 0 0 0 0 1.2700 -0.3600 0.0000 C 0 0 0 0 0 0 2.1100 -0.8400 0.0000 C 0 0 0 0 0 0 2.1100 -1.8200 0.0000 N 0 0 0 0 0 0 1.2700 -2.3100 0.0000 C 0 0 0 0 0 0 0.4200 -1.8200 0.0000 C 0 0 0 0 0 0 2.9500 -2.3100 0.0000 C 0 0 0 0 0 0 2.9500 -3.2800 0.0000 C 0 0 0 0 0 0 3.8000 -3.7700 0.0000 O 0 0 0 0 0 0 -2.9500 -0.8400 0.0000 N 0 0 0 0 0 0 -3.8000 -0.3600 0.0000 C 0 0 0 0 0 0 -3.8000 0.6200 0.0000 N 0 0 0 0 0 0 -2.9500 1.1100 0.0000 C 0 0 0 0 0 0 -2.9500 2.0800 0.0000 O 0 0 0 0 0 0 -4.6400 1.1100 0.0000 C 0 0 0 0 0 0 -4.6400 -0.8400 0.0000 O 0 0 0 0 0 0 -2.9500 -1.8200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 26 1 0 20 21 1 0 20 25 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (1684) R137685 > (1684) C17H26N6O3 > (1684) 362.432067871094 > (1684) > (1684) 22 > (1684) D > (1684) 2 > (1684) MyriaScreenII > (1684) http://myriascreen.com/ > (1684) c12c(nc(n2CC(=C)C)N2CCN(CC2)CCO)n(c(n(c1=O)C)=O)C > (1684) 8-[4-(2-hydroxyethyl)piperazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)-1,3,7-t rihydropurine-2,6-dione > (1684) 9 > (1684) 4 > (1684) 4 > (1684) -3.71169686317444 > (1684) 5.71640245616436E-02 > (1684) 3 > (1684) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.6100 0.0000 C 0 0 0 0 0 0 -0.8400 -0.3500 0.0000 C 0 0 0 0 0 0 0.0000 -0.8400 0.0000 N 0 0 0 0 0 0 0.8400 -0.3500 0.0000 C 0 0 0 0 0 0 0.8400 0.6100 0.0000 N 0 0 0 0 0 0 1.3200 1.4500 0.0000 C 0 0 0 0 0 0 2.2900 1.4500 0.0000 C 0 0 0 0 0 0 2.7800 2.2900 0.0000 C 0 0 0 0 0 0 1.6800 -0.8400 0.0000 N 0 0 0 0 0 0 1.6800 -1.8100 0.0000 C 0 0 0 0 0 0 2.5200 -2.2900 0.0000 C 0 0 0 0 0 0 3.3600 -1.8100 0.0000 O 0 0 0 0 0 0 3.3600 -0.8400 0.0000 C 0 0 0 0 0 0 2.5200 -0.3500 0.0000 C 0 0 0 0 0 0 -1.6800 -0.8400 0.0000 N 0 0 0 0 0 0 -2.5200 -0.3500 0.0000 C 0 0 0 0 0 0 -2.5200 0.6100 0.0000 N 0 0 0 0 0 0 -1.6800 1.1000 0.0000 C 0 0 0 0 0 0 -1.6800 2.0700 0.0000 O 0 0 0 0 0 0 -3.3600 -0.8400 0.0000 O 0 0 0 0 0 0 -1.6800 -1.8100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 2 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 15 21 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 M END > (1685) R137812 > (1685) C13H17N5O3 > (1685) 291.309875488281 > (1685) > (1685) 22 > (1685) E > (1685) 2 > (1685) MyriaScreenII > (1685) http://myriascreen.com/ > (1685) c12c(nc(n2CC=C)N2CCOCC2)n(c([nH]c1=O)=O)C > (1685) 3-methyl-8-morpholin-4-yl-7-prop-2-enyl-1,3,7-trihydropurine-2,6-dione > (1685) 8 > (1685) 4 > (1685) 2 > (1685) -3.20576286315918 > (1685) -0.233976289629936 > (1685) 3 > (1685) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.2300 1.4200 0.0000 C 0 0 0 0 0 0 -1.2300 0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 0.0000 0.0000 N 0 0 0 0 0 0 0.4100 0.4700 0.0000 C 0 0 0 0 0 0 0.4100 1.4200 0.0000 N 0 0 0 0 0 0 1.2300 1.8900 0.0000 C 0 0 0 0 0 0 2.0500 1.4200 0.0000 C 0 0 0 0 0 0 2.8600 1.8900 0.0000 O 0 0 0 0 0 0 3.6800 1.4200 0.0000 C 0 0 0 0 0 0 1.2300 0.0000 0.0000 N 0 0 0 0 0 0 1.2300 -0.9400 0.0000 C 0 0 0 0 0 0 2.0500 -1.4200 0.0000 C 0 0 0 0 0 0 2.0500 -2.3600 0.0000 O 0 0 0 0 0 0 2.8600 -2.8300 0.0000 C 0 0 0 0 0 0 3.6800 -2.3600 0.0000 C 0 0 0 0 0 0 2.8600 -0.9400 0.0000 C 0 0 0 0 0 0 -2.0500 0.0000 0.0000 N 0 0 0 0 0 0 -2.8600 0.4700 0.0000 C 0 0 0 0 0 0 -2.8600 1.4200 0.0000 N 0 0 0 0 0 0 -2.0500 1.8900 0.0000 C 0 0 0 0 0 0 -2.0500 2.8300 0.0000 O 0 0 0 0 0 0 -3.6800 0.0000 0.0000 O 0 0 0 0 0 0 -2.0500 -0.9400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 1 0 17 23 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 M END > (1686) R137901 > (1686) C14H17N5O4 > (1686) 319.320281982422 > (1686) > (1686) 22 > (1686) F > (1686) 2 > (1686) MyriaScreenII > (1686) http://myriascreen.com/ > (1686) c12c(nc(n2CCOC)NCc2occc2)n(c([nH]c1=O)=O)C > (1686) 8-[(2-furylmethyl)amino]-7-(2-methoxyethyl)-3-methyl-1,3,7-trihydropurine-2,6- dione > (1686) 9 > (1686) 4 > (1686) 5 > (1686) -3.17631030082703 > (1686) -0.354654043912888 > (1686) 4 > (1686) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.3700 0.0000 C 0 0 0 0 0 0 -0.8300 -0.5900 0.0000 C 0 0 0 0 0 0 0.0000 -1.0700 0.0000 N 0 0 0 0 0 0 0.8300 -0.5900 0.0000 C 0 0 0 0 0 0 0.8300 0.3700 0.0000 N 0 0 0 0 0 0 1.3200 1.2000 0.0000 C 0 0 0 0 0 0 2.2800 1.2000 0.0000 C 0 0 0 0 0 0 2.7600 2.0400 0.0000 C 0 0 0 0 0 0 1.6700 -1.0700 0.0000 N 0 0 0 0 0 0 2.5000 -0.5900 0.0000 C 0 0 0 0 0 0 3.3400 -1.0700 0.0000 C 0 0 0 0 0 0 -1.6700 -1.0700 0.0000 N 0 0 0 0 0 0 -2.5000 -0.5900 0.0000 C 0 0 0 0 0 0 -2.5000 0.3700 0.0000 N 0 0 0 0 0 0 -1.6700 0.8500 0.0000 C 0 0 0 0 0 0 -1.6700 1.8100 0.0000 O 0 0 0 0 0 0 -3.3400 -1.0700 0.0000 O 0 0 0 0 0 0 -1.6700 -2.0400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 12 13 1 0 12 18 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 M END > (1687) R137944 > (1687) C11H15N5O2 > (1687) 249.272598266602 > (1687) > (1687) 22 > (1687) G > (1687) 2 > (1687) MyriaScreenII > (1687) http://myriascreen.com/ > (1687) c12c(nc(n2CC=C)NCC)n(c([nH]c1=O)=O)C > (1687) 8-(ethylamino)-3-methyl-7-prop-2-enyl-1,3,7-trihydropurine-2,6-dione > (1687) 7 > (1687) 4 > (1687) 3 > (1687) -3.02991890907288 > (1687) 0.118968404829502 > (1687) 2 > (1687) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -1.0400 0.6800 0.0000 C 0 0 0 0 0 0 -1.0400 -0.2900 0.0000 C 0 0 0 0 0 0 -0.1900 -0.7800 0.0000 N 0 0 0 0 0 0 0.6500 -0.2900 0.0000 C 0 0 0 0 0 0 0.6500 0.6800 0.0000 N 0 0 0 0 0 0 1.1300 1.5200 0.0000 C 0 0 0 0 0 0 2.1000 1.5200 0.0000 C 0 0 0 0 0 0 2.5900 2.3600 0.0000 C 0 0 0 0 0 0 3.5600 2.3600 0.0000 C 0 0 0 0 0 0 2.1000 3.2000 0.0000 C 0 0 0 0 0 0 1.4900 -0.7800 0.0000 S 0 0 0 0 0 0 1.4900 -1.7500 0.0000 C 0 0 0 0 0 0 2.3300 -2.2300 0.0000 C 0 0 0 0 0 0 2.3300 -3.2000 0.0000 O 0 0 0 0 0 0 3.1700 -1.7500 0.0000 C 0 0 0 0 0 0 0.6500 -2.2300 0.0000 C 0 0 0 0 0 0 -1.8800 -0.7800 0.0000 N 0 0 0 0 0 0 -2.7200 -0.2900 0.0000 C 0 0 0 0 0 0 -2.7200 0.6800 0.0000 N 0 0 0 0 0 0 -1.8800 1.1700 0.0000 C 0 0 0 0 0 0 -1.8800 2.1400 0.0000 O 0 0 0 0 0 0 -3.5600 -0.7800 0.0000 O 0 0 0 0 0 0 -1.8800 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 2 0 13 15 1 0 17 18 1 0 17 23 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 M END > (1688) R138037 > (1688) C15H22N4O3S > (1688) 338.430847167969 > (1688) > (1688) 22 > (1688) H > (1688) 2 > (1688) MyriaScreenII > (1688) http://myriascreen.com/ > (1688) c12c(nc(n2CCC(C)C)SC(C(=O)C)C)n(c([nH]c1=O)=O)C > (1688) 3-methyl-7-(3-methylbutyl)-8-(1-methyl-2-oxopropylthio)-1,3,7-trihydropurine-2 ,6-dione > (1688) 7 > (1688) 4 > (1688) 6 > (1688) -4.07601356506348 > (1688) 1.95732533931732 > (1688) 3 > (1688) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 N 0 0 0 0 0 0 1.6700 1.6900 0.0000 C 0 0 0 0 0 0 2.5100 1.2100 0.0000 C 0 0 0 0 0 0 3.3500 1.6900 0.0000 C 0 0 0 0 0 0 1.6700 -0.2400 0.0000 S 0 0 0 0 0 0 1.6700 -1.2100 0.0000 C 0 0 0 0 0 0 2.5100 -1.6900 0.0000 C 0 0 0 0 0 0 2.5100 -2.6600 0.0000 C 0 0 0 0 0 0 3.3500 -1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 -0.2400 0.0000 N 0 0 0 0 0 0 -2.5100 0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 1.2100 0.0000 N 0 0 0 0 0 0 -1.6700 1.6900 0.0000 C 0 0 0 0 0 0 -1.6700 2.6600 0.0000 O 0 0 0 0 0 0 -3.3500 -0.2400 0.0000 O 0 0 0 0 0 0 -1.6700 -1.2100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 M END > (1689) R138126 > (1689) C13H16N4O2S > (1689) 292.361785888672 > (1689) > (1689) 22 > (1689) A > (1689) 3 > (1689) MyriaScreenII > (1689) http://myriascreen.com/ > (1689) c12c(nc(n2CC=C)SCC(=C)C)n(c([nH]c1=O)=O)C > (1689) 3-methyl-8-(2-methylprop-2-enylthio)-7-prop-2-enyl-1,3,7-trihydropurine-2,6-di one > (1689) 6 > (1689) 4 > (1689) 5 > (1689) -3.93932795524597 > (1689) 2.2230441570282 > (1689) 2 > (1689) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 N 0 0 0 0 0 0 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 0.8400 0.7300 0.0000 C 0 0 0 0 0 0 0.8400 1.6900 0.0000 C 0 0 0 0 0 0 1.6800 2.1800 0.0000 C 0 0 0 0 0 0 0.8400 -1.2100 0.0000 N 0 0 0 0 0 0 0.8400 -2.1800 0.0000 C 0 0 0 0 0 0 1.6800 -2.6600 0.0000 C 0 0 0 0 0 0 1.6800 -3.6300 0.0000 N 0 0 0 0 0 0 2.5200 -4.1100 0.0000 C 0 0 0 0 0 0 0.8400 -4.1100 0.0000 C 0 0 0 0 0 0 -2.5100 -1.2100 0.0000 N 0 0 0 0 0 0 -3.3500 -0.7300 0.0000 C 0 0 0 0 0 0 -3.3500 0.2400 0.0000 N 0 0 0 0 0 0 -2.5100 0.7300 0.0000 C 0 0 0 0 0 0 -2.5100 1.6900 0.0000 O 0 0 0 0 0 0 -4.1900 -1.2100 0.0000 O 0 0 0 0 0 0 -2.5100 -2.1800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 15 16 1 0 15 21 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 M END > (1690) R139238 > (1690) C13H20N6O2 > (1690) 292.341033935547 > (1690) > (1690) 22 > (1690) B > (1690) 3 > (1690) MyriaScreenII > (1690) http://myriascreen.com/ > (1690) c12c(nc(n2CC=C)NCCN(C)C)n(c([nH]c1=O)=O)C > (1690) 8-{[2-(dimethylamino)ethyl]amino}-3-methyl-7-prop-2-enyl-1,3,7-trihydropurine- 2,6-dione > (1690) 8 > (1690) 4 > (1690) 4 > (1690) -3.1036422252655 > (1690) -0.463764131069183 > (1690) 2 > (1690) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.6800 0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 N 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 0.4800 0.0000 C 0 0 0 0 0 0 2.5200 0.9700 0.0000 C 0 0 0 0 0 0 3.3600 0.4800 0.0000 C 0 0 0 0 0 0 4.2000 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 S 0 0 0 0 0 0 0.8400 -1.9400 0.0000 C 0 0 0 0 0 0 1.6800 -2.4200 0.0000 C 0 0 0 0 0 0 1.6800 -3.3900 0.0000 C 0 0 0 0 0 0 2.5200 -1.9400 0.0000 C 0 0 0 0 0 0 -2.5200 -0.9700 0.0000 N 0 0 0 0 0 0 -3.3600 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3600 0.4800 0.0000 N 0 0 0 0 0 0 -2.5200 0.9700 0.0000 C 0 0 0 0 0 0 -2.5200 1.9400 0.0000 O 0 0 0 0 0 0 -4.2000 -0.9700 0.0000 O 0 0 0 0 0 0 -2.5200 -1.9400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 16 17 1 0 16 22 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 M END > (1691) R140937 > (1691) C15H22N4O2S > (1691) 322.431427001953 > (1691) > (1691) 22 > (1691) C > (1691) 3 > (1691) MyriaScreenII > (1691) http://myriascreen.com/ > (1691) c12c(nc(n2CCCCC)SCC(=C)C)n(c([nH]c1=O)=O)C > (1691) 3-methyl-8-(2-methylprop-2-enylthio)-7-pentyl-1,3,7-trihydropurine-2,6-dione > (1691) 6 > (1691) 4 > (1691) 7 > (1691) -4.47619199752808 > (1691) 3.42903733253479 > (1691) 2 > (1691) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 N 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.4800 0.0000 N 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 1.9400 0.0000 C 0 0 0 0 0 0 0.8400 2.4300 0.0000 C 0 0 0 0 0 0 2.5200 2.4300 0.0000 C 0 0 0 0 0 0 1.6800 -0.9700 0.0000 N 0 0 0 0 0 0 2.5200 -0.4900 0.0000 C 0 0 0 0 0 0 3.3600 -0.9700 0.0000 C 0 0 0 0 0 0 3.3600 -1.9400 0.0000 O 0 0 0 0 0 0 2.5200 -2.4300 0.0000 C 0 0 0 0 0 0 1.6800 -1.9400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 N 0 0 0 0 0 0 -2.5200 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5200 0.4800 0.0000 N 0 0 0 0 0 0 -1.6800 0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 1.9400 0.0000 O 0 0 0 0 0 0 -3.3600 -0.9700 0.0000 O 0 0 0 0 0 0 -1.6800 -1.9400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 22 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 M END > (1692) R141275 > (1692) C14H19N5O3 > (1692) 305.336761474609 > (1692) > (1692) 22 > (1692) D > (1692) 3 > (1692) MyriaScreenII > (1692) http://myriascreen.com/ > (1692) c12c(nc(n2CC(=C)C)N2CCOCC2)n(c([nH]c1=O)=O)C > (1692) 3-methyl-7-(2-methylprop-2-enyl)-8-morpholin-4-yl-1,3,7-trihydropurine-2,6-dio ne > (1692) 8 > (1692) 4 > (1692) 2 > (1692) -3.4460346698761 > (1692) 0.29681009054184 > (1692) 3 > (1692) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.6100 0.0000 C 0 0 0 0 0 0 -0.8400 -0.3500 0.0000 C 0 0 0 0 0 0 0.0000 -0.8400 0.0000 N 0 0 0 0 0 0 0.8400 -0.3500 0.0000 C 0 0 0 0 0 0 0.8400 0.6100 0.0000 N 0 0 0 0 0 0 1.3200 1.4500 0.0000 C 0 0 0 0 0 0 2.2900 1.4500 0.0000 C 0 0 0 0 0 0 2.7700 2.2900 0.0000 C 0 0 0 0 0 0 1.6800 -0.8400 0.0000 N 0 0 0 0 0 0 2.5100 -0.3500 0.0000 C 0 0 0 0 0 0 3.3500 -0.8400 0.0000 C 0 0 0 0 0 0 1.6800 -1.8100 0.0000 C 0 0 0 0 0 0 0.8400 -2.2900 0.0000 C 0 0 0 0 0 0 -1.6800 -0.8400 0.0000 N 0 0 0 0 0 0 -2.5100 -0.3500 0.0000 C 0 0 0 0 0 0 -2.5100 0.6100 0.0000 N 0 0 0 0 0 0 -1.6800 1.1000 0.0000 C 0 0 0 0 0 0 -1.6800 2.0700 0.0000 O 0 0 0 0 0 0 -3.3500 1.1000 0.0000 C 0 0 0 0 0 0 -3.3500 -0.8400 0.0000 O 0 0 0 0 0 0 -1.6800 -1.8100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 1 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (1693) R141429 > (1693) C14H23N5O2 > (1693) 293.369110107422 > (1693) > (1693) 22 > (1693) E > (1693) 3 > (1693) MyriaScreenII > (1693) http://myriascreen.com/ > (1693) c12c(nc(n2CCC)N(CC)CC)n(c(n(c1=O)C)=O)C > (1693) 8-(diethylamino)-1,3-dimethyl-7-propyl-1,3,7-trihydropurine-2,6-dione > (1693) 7 > (1693) 4 > (1693) 4 > (1693) -4.02898454666138 > (1693) 1.99322986602783 > (1693) 2 > (1693) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.3700 0.0000 C 0 0 0 0 0 0 -1.2600 -0.6000 0.0000 C 0 0 0 0 0 0 -0.4200 -1.0800 0.0000 N 0 0 0 0 0 0 0.4200 -0.6000 0.0000 C 0 0 0 0 0 0 0.4200 0.3700 0.0000 N 0 0 0 0 0 0 0.9000 1.2100 0.0000 C 0 0 0 0 0 0 1.8700 1.2100 0.0000 C 0 0 0 0 0 0 2.3500 2.0400 0.0000 C 0 0 0 0 0 0 1.2600 -1.0800 0.0000 N 0 0 0 0 0 0 2.0900 -0.6000 0.0000 C 0 0 0 0 0 0 2.9300 -1.0800 0.0000 C 0 0 0 0 0 0 3.7700 -0.6000 0.0000 C 0 0 0 0 0 0 -2.0900 -1.0800 0.0000 N 0 0 0 0 0 0 -2.9300 -0.6000 0.0000 C 0 0 0 0 0 0 -2.9300 0.3700 0.0000 N 0 0 0 0 0 0 -2.0900 0.8500 0.0000 C 0 0 0 0 0 0 -2.0900 1.8200 0.0000 O 0 0 0 0 0 0 -3.7700 0.8500 0.0000 C 0 0 0 0 0 0 -3.7700 -1.0800 0.0000 O 0 0 0 0 0 0 -2.0900 -2.0400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 11 12 2 0 13 14 1 0 13 20 1 0 14 15 1 0 14 19 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (1694) R143030 > (1694) C13H17N5O2 > (1694) 275.310485839844 > (1694) > (1694) 22 > (1694) F > (1694) 3 > (1694) MyriaScreenII > (1694) http://myriascreen.com/ > (1694) c12c(nc(n2CC=C)NCC=C)n(c(n(c1=O)C)=O)C > (1694) 1,3-dimethyl-7-prop-2-enyl-8-(prop-2-enylamino)-1,3,7-trihydropurine-2,6-dione > (1694) 7 > (1694) 4 > (1694) 4 > (1694) -3.52696347236633 > (1694) 0.993790626525879 > (1694) 2 > (1694) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 -1.7000 0.0000 N 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 1.7000 0.0000 C 0 0 0 0 0 0 2.5200 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 2.6700 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 N 0 0 0 0 0 0 0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 1.6800 -3.1500 0.0000 C 0 0 0 0 0 0 1.6800 -4.1200 0.0000 N 0 0 0 0 0 0 2.5200 -4.6100 0.0000 C 0 0 0 0 0 0 0.8400 -4.6100 0.0000 C 0 0 0 0 0 0 -2.5200 -1.7000 0.0000 N 0 0 0 0 0 0 -3.3600 -1.2100 0.0000 C 0 0 0 0 0 0 -3.3600 -0.2400 0.0000 N 0 0 0 0 0 0 -2.5200 0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 1.2100 0.0000 O 0 0 0 0 0 0 -4.2000 -1.7000 0.0000 O 0 0 0 0 0 0 -2.5200 -2.6700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 23 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 M END > (1695) R143219 > (1695) C15H26N6O2 > (1695) 322.410675048828 > (1695) > (1695) 22 > (1695) G > (1695) 3 > (1695) MyriaScreenII > (1695) http://myriascreen.com/ > (1695) c12c(nc(n2CCC(C)C)NCCN(C)C)n(c([nH]c1=O)=O)C > (1695) 8-{[2-(dimethylamino)ethyl]amino}-3-methyl-7-(3-methylbutyl)-1,3,7-trihydropur ine-2,6-dione > (1695) 8 > (1695) 4 > (1695) 5 > (1695) -3.64035582542419 > (1695) 0.742078900337219 > (1695) 2 > (1695) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.4800 0.0000 0.0000 C 0 0 0 0 0 0 -2.4800 -0.9500 0.0000 C 0 0 0 0 0 0 -1.6500 -1.4300 0.0000 N 0 0 0 0 0 0 -0.8300 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8300 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.0000 0.0000 C 0 0 0 0 0 0 0.8300 -0.9500 0.0000 C 0 0 0 0 0 0 0.0000 -1.4300 0.0000 C 0 0 0 0 0 0 0.0000 -2.3800 0.0000 C 0 0 0 0 0 0 0.8300 -2.8600 0.0000 N 0 0 0 0 0 0 1.6500 -1.4300 0.0000 C 0 0 0 0 0 0 1.6500 0.4800 0.0000 C 0 0 0 0 0 0 2.4800 0.0000 0.0000 C 0 0 0 0 0 0 3.3000 0.4800 0.0000 C 0 0 0 0 0 0 4.1300 0.0000 0.0000 C 0 0 0 0 0 0 3.3000 1.4300 0.0000 C 0 0 0 0 0 0 0.0000 1.4300 0.0000 N 0 0 0 0 0 0 0.8300 1.9100 0.0000 C 0 0 0 0 0 0 0.8300 2.8600 0.0000 N 0 0 0 0 0 0 -0.8300 2.8600 0.0000 C 0 0 0 0 0 0 -0.8300 1.9100 0.0000 C 0 0 0 0 0 0 1.6500 1.4300 0.0000 C 0 0 0 0 0 0 -3.3000 -1.4300 0.0000 C 0 0 0 0 0 0 -4.1300 -0.9500 0.0000 C 0 0 0 0 0 0 -4.1300 0.0000 0.0000 C 0 0 0 0 0 0 -3.3000 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 18 1 0 7 8 1 0 7 13 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 22 1 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 2 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (1696) R144053 > (1696) C22H23N5 > (1696) 357.458312988281 > (1696) > (1696) 22 > (1696) H > (1696) 3 > (1696) MyriaScreenII > (1696) http://myriascreen.com/ > (1696) c12c(nc3n2c(c(c(c3C#N)C)CCC(C)C)n2c(ncc2)C)cccc1 > (1696) 2-methyl-3-(3-methylbutyl)-4-(2-methylimidazolyl)-5-hydropyridino[1,2-a]benzim idazolecarbonitrile > (1696) 5 > (1696) 4 > (1696) 3 > (1696) -5.65463733673096 > (1696) 5.93283462524414 > (1696) 0 > (1696) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.6400 -0.7100 0.0000 C 0 0 0 0 0 0 -1.6400 -1.6600 0.0000 C 0 0 0 0 0 0 -0.8200 -2.1300 0.0000 N 0 0 0 0 0 0 0.0000 -1.6600 0.0000 C 0 0 0 0 0 0 0.0000 -0.7100 0.0000 N 0 0 0 0 0 0 0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 1.6400 -0.7100 0.0000 C 0 0 0 0 0 0 1.6400 -1.6600 0.0000 C 0 0 0 0 0 0 0.8200 -2.1300 0.0000 C 0 0 0 0 0 0 0.8200 -3.0800 0.0000 C 0 0 0 0 0 0 0.0000 -3.5500 0.0000 N 0 0 0 0 0 0 2.4600 -2.1300 0.0000 C 0 0 0 0 0 0 3.2800 -1.6600 0.0000 C 0 0 0 0 0 0 3.2800 -0.7100 0.0000 C 0 0 0 0 0 0 0.8200 0.7100 0.0000 N 0 0 0 0 0 0 0.0000 1.1800 0.0000 C 0 0 0 0 0 0 0.0000 2.1300 0.0000 C 0 0 0 0 0 0 -0.8200 2.6000 0.0000 C 0 0 0 0 0 0 -0.8200 3.5500 0.0000 C 0 0 0 0 0 0 -2.4600 -2.1300 0.0000 C 0 0 0 0 0 0 -3.2800 -1.6600 0.0000 C 0 0 0 0 0 0 -3.2800 -0.7100 0.0000 C 0 0 0 0 0 0 -2.4600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.7000 0.9700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 15 1 0 7 8 1 0 7 14 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (1697) R146706 > (1697) C19H22N4O > (1697) 322.410034179688 > (1697) > (1697) 22 > (1697) A > (1697) 4 > (1697) MyriaScreenII > (1697) http://myriascreen.com/ > (1697) c12c(nc3n2c(c2c(c3C#N)CCC2)NCCCC)cccc1.O > (1697) 11-(butylamino)-1,2,3,10-tetrahydrobenzimidazolo[1,2-a]cyclopenta[2,1-d]pyridi ne-4-carbonitrile, hydrate > (1697) 5 > (1697) 4 > (1697) 3 > (1697) -4.80066299438477 > (1697) 4.57481241226196 > (1697) 1 > (1697) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -2.4700 0.0000 0.0000 C 0 0 0 0 0 0 -2.4700 -0.9500 0.0000 C 0 0 0 0 0 0 -1.6500 -1.4300 0.0000 N 0 0 0 0 0 0 -0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8200 0.0000 0.0000 C 0 0 0 0 0 0 0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 0.0000 -1.4300 0.0000 C 0 0 0 0 0 0 0.0000 -2.3800 0.0000 C 0 0 0 0 0 0 -0.8200 -2.8500 0.0000 N 0 0 0 0 0 0 1.6500 -1.4300 0.0000 C 0 0 0 0 0 0 1.6500 0.4800 0.0000 C 0 0 0 0 0 0 2.4700 0.0000 0.0000 C 0 0 0 0 0 0 3.2900 0.4800 0.0000 C 0 0 0 0 0 0 4.1200 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.4300 0.0000 N 0 0 0 0 0 0 -0.8200 1.9000 0.0000 C 0 0 0 0 0 0 -0.8200 2.8500 0.0000 N 0 0 0 0 0 0 0.8200 2.8500 0.0000 C 0 0 0 0 0 0 0.8200 1.9000 0.0000 C 0 0 0 0 0 0 -3.2900 -1.4300 0.0000 C 0 0 0 0 0 0 -4.1200 -0.9500 0.0000 C 0 0 0 0 0 0 -4.1200 0.0000 0.0000 C 0 0 0 0 0 0 -3.2900 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 17 1 0 7 8 1 0 7 13 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 17 21 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (1698) R147923 > (1698) C20H19N5 > (1698) 329.404571533203 > (1698) > (1698) 22 > (1698) B > (1698) 4 > (1698) MyriaScreenII > (1698) http://myriascreen.com/ > (1698) c12c(nc3n2c(c(c(c3C#N)C)CCCC)n2cncc2)cccc1 > (1698) 3-butyl-4-imidazolyl-2-methyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile > (1698) 5 > (1698) 4 > (1698) 3 > (1698) -5.16201305389404 > (1698) 4.83114290237427 > (1698) 0 > (1698) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -2.1800 0.0200 0.0000 O 0 0 0 0 0 0 -1.3300 0.5100 0.0000 C 0 0 0 0 0 0 -0.4700 0.0200 0.0000 N 0 0 0 0 0 0 0.4200 0.5400 0.0000 C 0 0 0 0 0 0 1.0900 0.1500 0.0000 C 0 0 0 0 0 0 1.0900 0.4000 0.0000 O 0 0 0 0 0 0 2.1800 0.1500 0.0000 O 0 0 0 0 0 0 0.4200 1.3700 0.0000 C 0 0 0 0 0 0 -1.3300 1.3700 0.0000 C 0 0 0 0 0 0 -0.4700 -0.8700 0.0000 C 0 0 0 0 0 0 -1.3200 -1.3700 0.0000 C 0 0 0 0 0 0 -2.1800 -0.8700 0.0000 C 0 0 0 0 0 0 -3.0300 -1.3700 0.0000 N 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 9 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 3 0 M END > (1699) R150010 > (1699) C8H10N2O3 > (1699) 182.179077148438 > (1699) > (1699) 22 > (1699) C > (1699) 4 > (1699) MyriaScreenII > (1699) http://myriascreen.com/ > (1699) O=C1N(C(C(=O)O)CC1)CCC#N > (1699) 1-(2-cyanoethyl)-5-oxopyrrolidine-2-carboxylic acid > (1699) 5 > (1699) 4 > (1699) 4 > (1699) -2.09940099716187 > (1699) -1.59038937091827 > (1699) 3 > (1699) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -1.0200 -0.1000 0.0000 S 0 0 0 0 0 0 -1.9000 0.4100 0.0000 C 0 0 0 0 0 0 -1.9000 1.3000 0.0000 C 0 0 0 0 0 0 -0.1500 1.3000 0.0000 C 0 0 0 0 0 0 -0.1500 0.4100 0.0000 C 0 0 0 0 0 0 0.8500 0.3700 0.0000 N 0 0 0 0 0 0 1.5400 -0.3900 0.0000 C 0 0 0 0 0 0 2.4200 0.3200 0.0000 C 0 0 0 0 0 0 2.4200 1.1800 0.0000 O 0 0 0 0 0 0 3.4400 0.3200 0.0000 O 0 0 0 0 0 0 1.5400 -1.2700 0.0000 C 0 0 0 0 0 0 2.4200 -1.7800 0.0000 C 0 0 0 0 0 0 3.3000 -1.2700 0.0000 C 0 0 0 0 0 0 2.4200 -2.7900 0.0000 C 0 0 0 0 0 0 0.3300 1.7800 0.0000 N 0 0 0 0 0 0 1.3400 1.7800 0.0000 O 0 0 0 0 0 0 0.3300 2.7900 0.0000 O 0 0 0 0 0 0 -2.5600 0.0300 0.0000 N 0 0 0 0 0 0 -3.4400 0.5400 0.0000 O 0 0 0 0 0 0 -2.5600 -0.9800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 1 0 12 14 1 0 15 16 1 0 15 17 2 0 18 19 1 0 18 20 2 0 M CHG 4 15 1 16 -1 18 1 19 -1 M END > (1700) R150940 > (1700) C10H13N3O6S > (1700) 303.295837402344 > (1700) > (1700) 22 > (1700) D > (1700) 4 > (1700) MyriaScreenII > (1700) http://myriascreen.com/ > (1700) s1c(cc(c1NC(C(=O)O)CC(C)C)[N+]([O-])=O)[N+]([O-])=O > (1700) 2-[(3,5-dinitro(2-thienyl))amino]-4-methylpentanoic acid > (1700) 9 > (1700) 4 > (1700) 5 > (1700) -3.38205671310425 > (1700) 1.6848486661911 > (1700) 6 > (1700) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -1.1200 -0.4600 0.0000 S 0 0 0 0 0 0 -1.9800 0.0400 0.0000 C 0 0 0 0 0 0 -1.9800 0.9100 0.0000 C 0 0 0 0 0 0 -0.2600 0.9100 0.0000 C 0 0 0 0 0 0 -0.2600 0.0400 0.0000 C 0 0 0 0 0 0 0.8000 0.0400 0.0000 N 0 0 0 0 0 0 1.6500 -0.8000 0.0000 C 0 0 0 0 0 0 2.4900 0.0400 0.0000 C 0 0 0 0 0 0 2.4900 0.8900 0.0000 O 0 0 0 0 0 0 3.4900 0.0400 0.0000 O 0 0 0 0 0 0 1.6500 -1.6800 0.0000 C 0 0 0 0 0 0 0.7800 -2.1700 0.0000 C 0 0 0 0 0 0 2.3500 -2.3800 0.0000 C 0 0 0 0 0 0 0.2100 1.3800 0.0000 N 0 0 0 0 0 0 1.2000 1.3800 0.0000 O 0 0 0 0 0 0 0.2100 2.3800 0.0000 O 0 0 0 0 0 0 -2.6300 -0.3300 0.0000 N 0 0 0 0 0 0 -3.4900 0.1600 0.0000 O 0 0 0 0 0 0 -2.6300 -1.3300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 17 1 0 3 4 1 0 4 5 2 0 4 14 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 10 1 0 11 12 1 0 11 13 1 0 14 15 1 0 14 16 2 0 17 18 1 0 17 19 2 0 M CHG 4 14 1 15 -1 17 1 18 -1 M END > (1701) R150991 > (1701) C9H11N3O6S > (1701) 289.268951416016 > (1701) > (1701) 22 > (1701) E > (1701) 4 > (1701) MyriaScreenII > (1701) http://myriascreen.com/ > (1701) s1c(cc(c1NC(C(=O)O)C(C)C)[N+]([O-])=O)[N+]([O-])=O > (1701) 2-[(3,5-dinitro(2-thienyl))amino]-3-methylbutanoic acid > (1701) 9 > (1701) 4 > (1701) 4 > (1701) -3.15099406242371 > (1701) 1.1877110004425 > (1701) 6 > (1701) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.2600 -0.2100 0.0000 S 0 0 0 0 0 0 0.2600 0.7200 0.0000 O 0 0 0 0 0 0 0.2600 -1.1500 0.0000 O 0 0 0 0 0 0 1.0600 -0.2100 0.0000 C 0 0 0 0 0 0 1.5700 0.6800 0.0000 C 0 0 0 0 0 0 2.6000 0.6800 0.0000 C 0 0 0 0 0 0 3.1200 -0.2100 0.0000 C 0 0 0 0 0 0 2.6000 -1.1000 0.0000 C 0 0 0 0 0 0 1.5700 -1.1000 0.0000 C 0 0 0 0 0 0 3.8800 -0.2100 0.0000 C 0 0 0 0 0 0 -0.8800 -0.1800 0.0000 N 0 0 0 0 0 0 -2.1000 -0.7800 0.0000 C 0 0 0 0 0 0 -2.9900 -0.2700 0.0000 C 0 0 0 0 0 0 -2.9900 0.2700 0.0000 C 0 0 0 0 0 0 -2.1000 0.7800 0.0000 C 0 0 0 0 0 0 -2.1000 1.8100 0.0000 C 0 0 0 0 0 0 -2.9900 2.3200 0.0000 C 0 0 0 0 0 0 -3.8800 1.8100 0.0000 C 0 0 0 0 0 0 -3.8800 0.7800 0.0000 C 0 0 0 0 0 0 -3.8800 -0.7800 0.0000 C 0 0 0 0 0 0 -3.8800 -1.8100 0.0000 C 0 0 0 0 0 0 -2.9900 -2.3200 0.0000 C 0 0 0 0 0 0 -2.1000 -1.8100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 2 0 1 4 1 0 1 11 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 11 12 1 0 12 13 1 0 12 23 2 0 13 14 1 0 13 20 2 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (1702) R151777 > (1702) C19H17NO2S > (1702) 323.41552734375 > (1702) > (1702) 22 > (1702) F > (1702) 4 > (1702) MyriaScreenII > (1702) http://myriascreen.com/ > (1702) S(=O)(=O)(c1ccc(cc1)C)Nc1c(c2ccccc2)cccc1 > (1702) [(4-methylphenyl)sulfonyl](2-phenylphenyl)amine > (1702) 3 > (1702) 4 > (1702) 0 > (1702) -5.16079330444336 > (1702) 5.588623046875 > (1702) 2 > (1702) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.3100 1.3200 0.0000 N 0 0 0 0 0 0 0.3100 0.4900 0.0000 C 0 0 0 0 0 0 1.3200 -0.0400 0.0000 S 0 0 0 0 0 0 2.2800 0.4100 0.0000 C 0 0 0 0 0 0 2.2800 1.3200 0.0000 C 0 0 0 0 0 0 2.9100 0.0400 0.0000 N 0 0 0 0 0 0 3.7700 0.5300 0.0000 O 0 0 0 0 0 0 2.9100 -0.9400 0.0000 O 0 0 0 0 0 0 -0.3400 0.1200 0.0000 C 0 0 0 0 0 0 -1.1900 0.6100 0.0000 C 0 0 0 0 0 0 -2.0500 0.1200 0.0000 C 0 0 0 0 0 0 -2.0500 -0.8700 0.0000 C 0 0 0 0 0 0 -2.9100 -1.3700 0.0000 C 0 0 0 0 0 0 -3.7700 -0.8700 0.0000 C 0 0 0 0 0 0 -3.7700 0.1200 0.0000 C 0 0 0 0 0 0 -2.9100 0.6100 0.0000 C 0 0 0 0 0 0 -1.1900 -1.3700 0.0000 C 0 0 0 0 0 0 -0.3400 -0.8700 0.0000 C 0 0 0 0 0 0 -1.1900 1.3700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 2 0 9 10 2 0 9 18 1 0 10 11 1 0 10 19 1 0 11 12 1 0 11 16 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 M CHG 2 6 1 7 -1 M END > (1703) R151785 > (1703) C13H16N2O3S > (1703) 280.347717285156 > (1703) > (1703) 22 > (1703) G > (1703) 4 > (1703) MyriaScreenII > (1703) http://myriascreen.com/ > (1703) n1c(sc(c1)[N+]([O-])=O)C1=C(C2C(CCCC2)CC1)O > (1703) 3-(5-nitro-1,3-thiazol-2-yl)bicyclo[4.4.0]dec-2-en-2-ol > (1703) 5 > (1703) 4 > (1703) 2 > (1703) -4.42538022994995 > (1703) 4.34074449539185 > (1703) 3 > (1703) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 21 0 0 0 0 0 0 0 0999 V2000 0.6900 -2.7400 0.0000 N 0 0 0 0 0 0 1.7600 -2.1300 0.0000 C 0 0 0 0 0 0 1.9400 -1.2200 0.0000 C 0 0 0 0 0 0 1.3100 -0.5800 0.0000 C 0 0 0 0 0 0 0.3100 -0.5800 0.0000 C 0 0 0 0 0 0 -0.3400 -1.2300 0.0000 C 0 0 0 0 0 0 -0.3400 -2.1500 0.0000 C 0 0 0 0 0 0 -1.1400 -2.6200 0.0000 C 0 0 0 0 0 0 -1.9400 -2.1500 0.0000 C 0 0 0 0 0 0 -1.9400 -1.2300 0.0000 C 0 0 0 0 0 0 -1.1400 -0.7600 0.0000 C 0 0 0 0 0 0 -0.1500 0.2100 0.0000 N 0 0 0 0 0 0 0.3800 1.1400 0.0000 C 0 0 0 0 0 0 1.3100 1.1400 0.0000 C 0 0 0 0 0 0 1.7700 1.9400 0.0000 C 0 0 0 0 0 0 1.3100 2.7400 0.0000 C 0 0 0 0 0 0 0.3800 2.7400 0.0000 C 0 0 0 0 0 0 -0.0800 1.9400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 14 1 0 5 6 1 0 5 12 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (1704) R152374 > (1704) C16H14N2 > (1704) 234.300643920898 > (1704) > (1704) 22 > (1704) H > (1704) 4 > (1704) MyriaScreenII > (1704) http://myriascreen.com/ > (1704) N1c2c(c3c(CC1)c1c(cccc1)[nH]3)cccc2 > (1704) 5H,6H,7H-benzo[f]indolo[3,2-d]azepine > (1704) 2 > (1704) 4 > (1704) 0 > (1704) -4.59689426422119 > (1704) 4.94686889648438 > (1704) 0 > (1704) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -2.3700 -0.4200 0.0000 C 0 0 0 0 0 0 -3.1500 0.0300 0.0000 O 0 0 0 0 0 0 -1.7700 -0.0800 0.0000 C 0 0 0 0 0 0 -1.2700 0.5700 0.0000 C 0 0 0 0 0 0 -1.8500 1.1900 0.0000 C 0 0 0 0 0 0 -2.7200 1.2400 0.0000 O 0 0 0 0 0 0 -1.7900 2.2400 0.0000 O 0 0 0 0 0 0 -2.6100 2.7700 0.0000 C 0 0 0 0 0 0 -0.1400 0.5700 0.0000 C 0 0 0 0 0 0 -0.4600 1.9100 0.0000 C 0 0 0 0 0 0 -0.6100 -0.0800 0.0000 C 0 0 0 0 0 0 0.2300 -0.5600 0.0000 C 0 0 0 0 0 0 0.6300 0.1300 0.0000 C 0 0 0 0 0 0 1.8000 0.1300 0.0000 C 0 0 0 0 0 0 2.3700 0.9000 0.0000 C 0 0 0 0 0 0 3.1700 1.1600 0.0000 O 0 0 0 0 0 0 2.0500 1.8800 0.0000 O 0 0 0 0 0 0 1.1000 2.0800 0.0000 C 0 0 0 0 0 0 1.4000 -0.5600 0.0000 C 0 0 0 0 0 0 1.9400 -1.1900 0.0000 C 0 0 0 0 0 0 2.7900 -1.3300 0.0000 O 0 0 0 0 0 0 1.7700 -2.2300 0.0000 O 0 0 0 0 0 0 2.5200 -2.8500 0.0000 C 0 0 0 0 0 0 0.2300 -1.5400 0.0000 C 0 0 0 0 0 0 -0.6100 -2.0300 0.0000 C 0 0 0 0 0 0 -1.4600 -1.5400 0.0000 C 0 0 0 0 0 0 -1.4600 -0.5600 0.0000 C 0 0 0 0 0 0 -2.8800 -1.3100 0.0000 O 0 0 0 0 0 0 -3.8500 -1.3100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 28 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 19 1 0 12 24 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 15 17 1 0 17 18 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 24 25 2 0 25 26 1 0 26 27 2 0 28 29 1 0 M END > (1705) R153257 > (1705) C21H20O8 > (1705) 400.385009765625 > (1705) > (1705) 22 > (1705) A > (1705) 5 > (1705) MyriaScreenII > (1705) http://myriascreen.com/ > (1705) C(=O)(C1=C(C(=O)OC)C2CC31C1(C2C(C(=O)OC)=C1C(=O)OC)C=CC=C3)OC > (1705) methyl 7,8,11-tris(methoxycarbonyl)tetracyclo[8.2.1.0<1,6>.0<6,9>]trideca-2,4, 7,11-tetraene-12-carboxylate > (1705) 8 > (1705) 4 > (1705) 8 > (1705) -4.79532337188721 > (1705) 3.70769286155701 > (1705) 8 > (1705) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.2600 -2.2100 0.0000 O 0 0 0 0 0 0 1.2600 -1.4800 0.0000 C 0 0 0 0 0 0 2.2500 -0.9100 0.0000 C 0 0 0 0 0 0 2.5500 -0.0500 0.0000 C 0 0 0 0 0 0 1.8500 0.6400 0.0000 C 0 0 0 0 0 0 2.2200 1.2800 0.0000 C 0 0 0 0 0 0 2.2200 2.2100 0.0000 O 0 0 0 0 0 0 3.3500 1.2800 0.0000 O 0 0 0 0 0 0 0.7200 0.6400 0.0000 C 0 0 0 0 0 0 0.0600 -0.0500 0.0000 C 0 0 0 0 0 0 0.0600 -1.0900 0.0000 C 0 0 0 0 0 0 -0.8400 -1.6100 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0900 0.0000 C 0 0 0 0 0 0 -1.7300 -0.0500 0.0000 C 0 0 0 0 0 0 -0.8400 0.4600 0.0000 C 0 0 0 0 0 0 -2.4500 -1.5000 0.0000 O 0 0 0 0 0 0 -3.3500 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 9 1 0 6 7 2 0 6 8 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 M END > (1706) R154822 > (1706) C13H14O4 > (1706) 234.251754760742 > (1706) > (1706) 22 > (1706) B > (1706) 5 > (1706) MyriaScreenII > (1706) http://myriascreen.com/ > (1706) O=C1CCC(C(=O)O)Cc2c1cc(cc2)OC > (1706) 7-methoxy-5-oxo-1,2,3,4-tetrahydrobenzo[a][7]annulene-2-carboxylic acid > (1706) 4 > (1706) 4 > (1706) 3 > (1706) -3.44742274284363 > (1706) 1.91275179386139 > (1706) 4 > (1706) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -4.0900 -1.1000 0.0000 Cl 0 0 0 0 0 0 -3.1800 -0.5800 0.0000 C 0 0 0 0 0 0 -2.4000 -1.0300 0.0000 C 0 0 0 0 0 0 -1.6200 -0.5800 0.0000 C 0 0 0 0 0 0 -0.8000 -1.0500 0.0000 N 0 0 0 0 0 0 0.0900 -0.5400 0.0000 C 0 0 0 0 0 0 0.7000 -0.8900 0.0000 C 0 0 0 0 0 0 0.7000 -1.7500 0.0000 O 0 0 0 0 0 0 1.7000 -0.8900 0.0000 O 0 0 0 0 0 0 0.0900 0.3200 0.0000 C 0 0 0 0 0 0 -1.6200 0.3200 0.0000 C 0 0 0 0 0 0 -2.4000 0.7700 0.0000 C 0 0 0 0 0 0 -3.1800 0.3200 0.0000 C 0 0 0 0 0 0 1.0300 0.8700 0.0000 C 0 0 0 0 0 0 1.9700 0.3200 0.0000 C 0 0 0 0 0 0 3.0100 0.9200 0.0000 C 0 0 0 0 0 0 3.0100 1.7500 0.0000 O 0 0 0 0 0 0 4.0900 0.3000 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 13 1 0 3 4 1 0 4 5 1 0 4 11 2 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 2 0 7 9 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 M END > (1707) R155926 > (1707) C12H10ClNO4 > (1707) 267.668426513672 > (1707) > (1707) 22 > (1707) C > (1707) 5 > (1707) MyriaScreenII > (1707) http://myriascreen.com/ > (1707) Clc1cc2[nH]c(C(=O)O)c(c2cc1)CCC(=O)O > (1707) 3-(2-carboxyethyl)-6-chloroindole-2-carboxylic acid > (1707) 5 > (1707) 4 > (1707) 6 > (1707) -3.57586097717285 > (1707) 2.69429135322571 > (1707) 4 > (1707) 3 $$$$ 12131116032D http://www.chemnavigator.com 27 31 0 0 1 0 0 0 0 0999 V2000 1.6000 -0.3100 0.0000 O 0 0 0 0 0 0 -0.3100 -0.3100 0.0000 C 0 0 0 0 0 0 -1.0900 -0.7600 0.0000 C 0 0 0 0 0 0 -1.8700 -0.3100 0.0000 C 0 0 0 0 0 0 -2.6500 -0.7600 0.0000 C 0 0 0 0 0 0 -2.6500 -1.6600 0.0000 C 0 0 0 0 0 0 -1.8700 -2.1100 0.0000 C 0 0 0 0 0 0 -1.0900 -1.6600 0.0000 C 0 0 0 0 0 0 -3.4300 -2.1100 0.0000 C 0 0 0 0 0 0 -4.2100 -1.6600 0.0000 C 0 0 0 0 0 0 -4.2100 -0.7600 0.0000 C 0 0 0 0 0 0 -3.4300 -0.3100 0.0000 C 0 0 0 0 0 0 -5.1300 -1.1300 0.0000 O 0 0 0 0 0 0 -2.6500 0.1400 0.0000 C 0 0 0 0 0 0 -1.8700 0.5900 0.0000 C 0 0 0 0 0 0 -1.0900 1.0400 0.0000 C 0 0 0 0 0 0 -0.3100 0.5900 0.0000 C 0 0 0 0 0 0 0.7700 1.0000 0.0000 C 0 0 0 0 0 0 1.6000 0.5200 0.0000 C 0 0 2 0 0 0 2.9300 0.9500 0.0000 O 0 0 0 0 0 0 3.0000 2.0800 0.0000 C 0 0 0 0 0 0 3.8500 2.6400 0.0000 C 0 0 0 0 0 0 2.4700 2.1900 0.0000 C 0 0 0 0 0 0 2.5200 1.3200 0.0000 C 0 0 0 0 0 0 3.9400 3.5200 0.0000 C 0 0 0 0 0 0 0.7700 1.9000 0.0000 C 0 0 0 0 0 0 -0.3100 1.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 19 1 1 1 2 3 1 0 2 17 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 12 1 0 5 14 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 27 1 0 19 18 1 0 18 26 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 25 1 0 23 24 1 0 M END > (1708) R158178 > (1708) C24H38O3 > (1708) 374.563934326172 > (1708) > (1708) 22 > (1708) D > (1708) 5 > (1708) MyriaScreenII > (1708) http://myriascreen.com/ > (1708) O1C2C3C(C4(C(=CC3)CC(CC4)O)C)CCC2(C([C]21OCC(CC2)C)C)C > (1708) (11S,20S,3R,8R,19R,21R)-3,8,20,21-tetramethyl-18-oxaspiro[2H-3,4,5,6-tetrahydr opyran-6,13'-tetracyclo[8.7.0.0<2,7>.0<11,15>]heptadecane]-13-en-11-ol > (1708) 3 > (1708) 3 > (1708) 0 > (1708) -5.93670272827148 > (1708) 7.10741090774536 > (1708) 3 > (1708) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 0.0500 1.8500 0.0000 C 0 0 0 0 0 0 0.0500 2.8000 0.0000 O 0 0 0 0 0 0 0.0500 1.0000 0.0000 C 0 0 0 0 0 0 0.9600 0.4700 0.0000 C 0 0 0 0 0 0 0.9600 -0.5800 0.0000 C 0 0 0 0 0 0 0.0500 -1.1100 0.0000 C 0 0 0 0 0 0 0.0500 -1.8500 0.0000 C 0 0 0 0 0 0 0.0500 -2.8000 0.0000 O 0 0 0 0 0 0 1.2000 -1.8500 0.0000 C 0 0 0 0 0 0 1.7400 -0.9300 0.0000 O 0 0 0 0 0 0 -0.8600 -0.5800 0.0000 C 0 0 0 0 0 0 -0.8600 0.4700 0.0000 C 0 0 0 0 0 0 -1.6200 0.9100 0.0000 O 0 0 0 0 0 0 -2.5400 0.3800 0.0000 C 0 0 0 0 0 0 1.6200 0.8500 0.0000 O 0 0 0 0 0 0 2.5400 0.3200 0.0000 C 0 0 0 0 0 0 1.2000 1.8500 0.0000 O 0 0 0 0 0 0 1.7400 2.7700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 17 1 0 3 4 1 0 3 12 1 0 4 5 1 0 4 15 1 0 5 6 1 0 6 7 1 0 6 11 1 0 7 8 2 0 7 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 17 18 1 0 M END > (1709) R159530 > (1709) C12H20O6 > (1709) 260.287200927734 > (1709) > (1709) 22 > (1709) E > (1709) 5 > (1709) MyriaScreenII > (1709) http://myriascreen.com/ > (1709) C(=O)(C1C(CC(C(=O)CO)CC1OC)OC)OC > (1709) methyl 4-(2-hydroxyacetyl)-2,6-dimethoxycyclohexanecarboxylate > (1709) 6 > (1709) 4 > (1709) 7 > (1709) -2.86521291732788 > (1709) -0.554014503955841 > (1709) 6 > (1709) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.7200 0.4400 0.0000 C 0 0 0 0 0 0 -1.7200 -0.5400 0.0000 C 0 0 0 0 0 0 -2.5700 -1.0300 0.0000 C 0 0 0 0 0 0 -3.4200 -0.5400 0.0000 C 0 0 0 0 0 0 -3.4200 0.4400 0.0000 C 0 0 0 0 0 0 -2.5700 0.9300 0.0000 C 0 0 0 0 0 0 -0.8200 -1.0600 0.0000 C 0 0 0 0 0 0 0.0700 -0.5400 0.0000 C 0 0 0 0 0 0 0.0700 0.4400 0.0000 C 0 0 0 0 0 0 0.9200 0.9300 0.0000 C 0 0 0 0 0 0 1.7700 0.4400 0.0000 C 0 0 0 0 0 0 1.7700 -0.5400 0.0000 C 0 0 0 0 0 0 0.9200 -1.0300 0.0000 C 0 0 0 0 0 0 2.4300 -0.9200 0.0000 N 0 0 0 0 0 0 3.2900 -0.4300 0.0000 C 0 0 0 0 0 0 2.4300 -1.8000 0.0000 C 0 0 0 0 0 0 2.4300 0.8200 0.0000 N 0 0 0 0 0 0 3.4200 0.8200 0.0000 O 0 0 0 0 0 0 2.4300 1.8000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 17 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 2 0 M CHG 2 17 1 18 -1 M END > (1710) R160512 > (1710) C15H14N2O2 > (1710) 254.288436889648 > (1710) > (1710) 22 > (1710) F > (1710) 5 > (1710) MyriaScreenII > (1710) http://myriascreen.com/ > (1710) c12c(cccc1)Cc1c2cc(c(c1)N(C)C)[N+]([O-])=O > (1710) dimethyl(3-nitrofluoren-2-yl)amine > (1710) 4 > (1710) 4 > (1710) 0 > (1710) -4.6287145614624 > (1710) 4.89857196807861 > (1710) 2 > (1710) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.5600 1.7200 0.0000 N 0 0 0 0 0 0 -0.5600 0.8400 0.0000 C 0 0 0 0 0 0 0.4000 0.2800 0.0000 S 0 0 0 0 0 0 1.3100 0.8000 0.0000 C 0 0 0 0 0 0 1.3100 1.7200 0.0000 C 0 0 0 0 0 0 1.9900 0.4100 0.0000 N 0 0 0 0 0 0 2.8700 0.9200 0.0000 O 0 0 0 0 0 0 1.9900 -0.6000 0.0000 O 0 0 0 0 0 0 -1.1200 0.5100 0.0000 C 0 0 0 0 0 0 -1.1200 -0.4900 0.0000 C 0 0 0 0 0 0 -2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.8700 -0.4900 0.0000 C 0 0 0 0 0 0 -2.8700 0.5100 0.0000 C 0 0 0 0 0 0 -2.0000 1.0200 0.0000 C 0 0 0 0 0 0 -2.0000 1.6600 0.0000 O 0 0 0 0 0 0 -2.7100 -1.7200 0.0000 C 0 0 0 0 0 0 -1.2800 -1.7200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 2 0 9 10 1 0 9 14 2 0 10 11 1 0 11 12 1 0 11 16 1 0 11 17 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M CHG 2 6 1 7 -1 M END > (1711) R160792 > (1711) C11H14N2O3S > (1711) 254.309844970703 > (1711) > (1711) 22 > (1711) G > (1711) 5 > (1711) MyriaScreenII > (1711) http://myriascreen.com/ > (1711) n1c(sc(c1)[N+]([O-])=O)C1=C(CCC(C1)(C)C)O > (1711) 4,4-dimethyl-2-(5-nitro(1,3-thiazol-2-yl))cyclohex-1-en-1-ol > (1711) 5 > (1711) 4 > (1711) 2 > (1711) -4.06069135665894 > (1711) 3.5561363697052 > (1711) 3 > (1711) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 16 0 0 0 0 0 0 0 0999 V2000 -1.9500 -0.3900 0.0000 N 0 0 0 0 0 0 -0.9700 -0.3900 0.0000 C 0 0 0 0 0 0 -0.5400 0.3700 0.0000 C 0 0 0 0 0 0 0.3300 0.3700 0.0000 C 0 0 0 0 0 0 0.7700 -0.3900 0.0000 C 0 0 0 0 0 0 1.9200 -0.3900 0.0000 N 0 0 0 0 0 0 1.9200 1.1400 0.0000 C 0 0 0 0 0 0 0.7800 1.1400 0.0000 C 0 0 0 0 0 0 2.5900 -1.0500 0.0000 C 0 0 0 0 0 0 0.3300 -1.1400 0.0000 C 0 0 0 0 0 0 -0.5400 -1.1400 0.0000 C 0 0 0 0 0 0 -0.9300 1.0500 0.0000 C 0 0 0 0 0 0 -1.9500 1.0500 0.0000 C 0 0 0 0 0 0 -2.5900 -1.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 14 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 12 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 10 1 0 6 7 1 0 6 9 1 0 7 8 2 0 10 11 2 0 12 13 2 0 M END > (1712) R161551 > (1712) C12H12N2 > (1712) 184.240753173828 > (1712) > (1712) 22 > (1712) H > (1712) 5 > (1712) MyriaScreenII > (1712) http://myriascreen.com/ > (1712) n1(ccc2c1ccc1n(ccc21)C)C > (1712) 3,6-dimethylpyrrolo[3,2-e]indole > (1712) 2 > (1712) 4 > (1712) 0 > (1712) -3.95517015457153 > (1712) 3.12047696113586 > (1712) 0 > (1712) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 1 0 0 0 0 0999 V2000 -3.4800 -2.4200 0.0000 C 0 0 0 0 0 0 -3.4800 -3.3200 0.0000 O 0 0 0 0 0 0 -2.5000 -1.1500 0.0000 O 0 0 0 0 0 0 -2.5000 -0.2200 0.0000 C 0 0 1 0 0 0 -2.0200 0.6500 0.0000 H 0 0 0 0 0 0 -1.6700 -0.7000 0.0000 C 0 0 0 0 0 0 -1.6700 -1.6700 0.0000 C 0 0 0 0 0 0 -2.5000 -2.1500 0.0000 C 0 0 0 0 0 0 -3.3400 -1.6700 0.0000 C 0 0 0 0 0 0 -3.3400 -0.7000 0.0000 C 0 0 0 0 0 0 -2.5000 -3.0300 0.0000 O 0 0 0 0 0 0 -0.8300 -2.1500 0.0000 C 0 0 0 0 0 0 0.0000 -1.6700 0.0000 C 0 0 0 0 0 0 0.0000 -0.7000 0.0000 C 0 0 0 0 0 0 0.9800 -0.1400 0.0000 C 0 0 0 0 0 0 1.7400 -0.5800 0.0000 O 0 0 0 0 0 0 1.5100 0.7800 0.0000 O 0 0 0 0 0 0 1.0400 1.6100 0.0000 C 0 0 1 0 0 0 1.6800 1.5400 0.0000 H 0 0 0 0 0 0 1.4800 2.3800 0.0000 C 0 0 0 0 0 0 2.4700 2.1900 0.0000 C 0 0 0 0 0 0 2.9900 2.8900 0.0000 O 0 0 0 0 0 0 2.5300 3.7800 0.0000 C 0 0 0 0 0 0 1.5400 3.9700 0.0000 C 0 0 0 0 0 0 0.1600 1.9900 0.0000 C 0 0 0 0 0 0 -0.8300 -0.2200 0.0000 C 0 0 0 0 0 0 -0.8300 0.6500 0.0000 C 0 0 0 0 0 0 -1.6700 -2.5100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 8 1 0 4 3 1 0 4 5 1 1 4 6 1 0 4 10 1 0 6 7 1 0 6 26 1 0 7 8 1 0 7 12 1 0 7 28 1 0 8 9 1 0 8 11 1 0 9 10 2 0 12 13 2 0 13 14 1 0 14 15 1 0 14 26 2 0 15 16 2 0 15 17 1 0 18 17 1 0 18 19 1 1 18 20 1 0 18 25 1 0 20 21 2 0 20 24 1 0 21 22 1 0 22 23 1 0 23 24 2 0 26 27 1 0 M END > (1713) R162159 > (1713) C20H20O6 > (1713) 356.375213623047 > (1713) > (1713) 22 > (1713) A > (1713) 6 > (1713) MyriaScreenII > (1713) http://myriascreen.com/ > (1713) C1(O[C@H]2C3C([C@@]1(C=C2)O)(C=C[C@](C(=O)O[C@@H](c1cocc1)C)=C3C)C)=O > (1713) (1R)-1-(3-furyl)ethyl (1R,7R,8R)-8-hydroxy-3,7-dimethyl-12-oxo-11-oxatricyclo[ 6.2.2.0<2,7>]dodeca-3,5,9-triene-4-carboxylate > (1713) 6 > (1713) 4 > (1713) 2 > (1713) -4.774085521698 > (1713) 4.33217811584473 > (1713) 6 > (1713) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -3.7500 0.6500 0.0000 Br 0 0 0 0 0 0 -2.8300 0.1200 0.0000 C 0 0 0 0 0 0 -2.8300 -0.8400 0.0000 C 0 0 0 0 0 0 -1.9900 -1.3200 0.0000 C 0 0 0 0 0 0 -1.1600 -0.8400 0.0000 C 0 0 0 0 0 0 -0.3100 -1.3300 0.0000 S 0 0 0 0 0 0 0.6400 -0.9000 0.0000 C 0 0 0 0 0 0 0.6400 0.0600 0.0000 C 0 0 0 0 0 0 -1.1700 0.0600 0.0000 C 0 0 0 0 0 0 -1.9900 0.6000 0.0000 C 0 0 0 0 0 0 1.4700 0.5400 0.0000 C 0 0 0 0 0 0 2.3000 0.0600 0.0000 C 0 0 0 0 0 0 2.3000 -0.9000 0.0000 C 0 0 0 0 0 0 1.4700 -1.3800 0.0000 C 0 0 0 0 0 0 2.9200 0.4200 0.0000 N 0 0 0 0 0 0 3.7500 -0.0500 0.0000 O 0 0 0 0 0 0 2.9200 1.3800 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 9 2 0 6 7 1 0 7 8 2 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 15 17 2 0 M CHG 2 15 1 16 -1 M END > (1714) R162957 > (1714) C12H6BrNO2S > (1714) 308.155181884766 > (1714) > (1714) 22 > (1714) B > (1714) 6 > (1714) MyriaScreenII > (1714) http://myriascreen.com/ > (1714) Brc1ccc2sc3c(c2c1)cc(cc3)[N+]([O-])=O > (1714) 2-bromo-8-nitrobenzo[b]benzo[b]thiophene > (1714) 3 > (1714) 4 > (1714) 0 > (1714) -4.65665245056152 > (1714) 5.01113128662109 > (1714) 2 > (1714) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.8600 -0.3100 0.0000 S 0 0 0 0 0 0 -3.7500 0.2000 0.0000 C 0 0 0 0 0 0 -3.7500 1.0100 0.0000 C 0 0 0 0 0 0 -2.0100 1.0100 0.0000 C 0 0 0 0 0 0 -2.0100 0.1800 0.0000 C 0 0 0 0 0 0 -1.4100 -0.1600 0.0000 C 0 0 0 0 0 0 -1.4100 -1.0300 0.0000 O 0 0 0 0 0 0 -0.4000 -0.1600 0.0000 C 0 0 0 0 0 0 0.3800 0.3900 0.0000 C 0 0 0 0 0 0 1.4100 -0.1600 0.0000 C 0 0 0 0 0 0 1.4100 -1.0300 0.0000 O 0 0 0 0 0 0 2.0300 0.1900 0.0000 C 0 0 0 0 0 0 2.8600 -0.2800 0.0000 O 0 0 0 0 0 0 3.7500 0.2300 0.0000 C 0 0 0 0 0 0 3.7500 1.0300 0.0000 C 0 0 0 0 0 0 2.0300 1.0300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (1715) R163074 > (1715) C12H10O3S > (1715) 234.275604248047 > (1715) > (1715) 22 > (1715) C > (1715) 6 > (1715) MyriaScreenII > (1715) http://myriascreen.com/ > (1715) s1cccc1C(=O)CCC(=O)c1occc1 > (1715) 4-(2-furyl)-1-(2-thienyl)butane-1,4-dione > (1715) 3 > (1715) 4 > (1715) 5 > (1715) -3.60773396492004 > (1715) 2.05237936973572 > (1715) 3 > (1715) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -2.5100 -0.7300 0.0000 Br 0 0 0 0 0 0 -1.7600 -0.3000 0.0000 C 0 0 0 0 0 0 -1.7600 0.6000 0.0000 C 0 0 0 0 0 0 -0.9800 1.0500 0.0000 C 0 0 0 0 0 0 -0.2000 0.6000 0.0000 C 0 0 0 0 0 0 -0.2000 -0.3000 0.0000 C 0 0 0 0 0 0 -0.9800 -0.7500 0.0000 C 0 0 0 0 0 0 0.6400 -0.7900 0.0000 C 0 0 0 0 0 0 1.6300 -0.2200 0.0000 S 0 0 0 0 0 0 2.1100 -1.0500 0.0000 O 0 0 0 0 0 0 2.5100 0.2900 0.0000 O 0 0 0 0 0 0 1.6300 0.6000 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 12 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 M END > (1716) R163457 > (1716) C8H7BrO2S > (1716) 247.112380981445 > (1716) > (1716) 22 > (1716) D > (1716) 6 > (1716) MyriaScreenII > (1716) http://myriascreen.com/ > (1716) Brc1ccc2c(c1)CS(=O)(=O)C2 > (1716) 5-bromo-1,3-dihydrobenzo[c]thiophene-2,2-dione > (1716) 2 > (1716) 4 > (1716) 0 > (1716) -3.16635847091675 > (1716) 1.1312495470047 > (1716) 2 > (1716) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -4.5600 0.0500 0.0000 N 0 0 0 0 0 0 -2.7500 0.0500 0.0000 N 0 0 0 0 0 0 -2.7500 -0.8200 0.0000 C 0 0 0 0 0 0 -3.6500 -1.3400 0.0000 S 0 0 0 0 0 0 -4.5600 -0.8200 0.0000 C 0 0 0 0 0 0 -5.4700 -1.3500 0.0000 C 0 0 0 0 0 0 -2.1200 -1.1800 0.0000 S 0 0 0 0 0 0 -1.3600 -0.6900 0.0000 C 0 0 0 0 0 0 -0.4600 -1.1800 0.0000 C 0 0 0 0 0 0 -0.4600 -0.3200 0.0000 O 0 0 0 0 0 0 0.5900 -1.1800 0.0000 N 0 0 0 0 0 0 1.2200 -0.8200 0.0000 C 0 0 0 0 0 0 1.2200 0.0100 0.0000 N 0 0 0 0 0 0 3.0300 0.0100 0.0000 C 0 0 0 0 0 0 3.0300 -0.7600 0.0000 C 0 0 0 0 0 0 2.0700 -1.3100 0.0000 S 0 0 0 0 0 0 3.5100 0.4900 0.0000 C 0 0 0 0 0 0 4.4300 0.4900 0.0000 C 0 0 0 0 0 0 4.4300 1.3500 0.0000 O 0 0 0 0 0 0 5.4700 0.4900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > (1717) R164577 > (1717) C10H10N4O3S3 > (1717) 330.412567138672 > (1717) > (1717) 22 > (1717) E > (1717) 6 > (1717) MyriaScreenII > (1717) http://myriascreen.com/ > (1717) n1c(sc(n1)SCC(=O)Nc1nc(cs1)CC(=O)O)C > (1717) 2-{2-[2-(5-methyl-1,3,4-thiadiazol-2-ylthio)acetylamino]-1,3-thiazol-4-yl}acet ic acid > (1717) 7 > (1717) 4 > (1717) 6 > (1717) -3.40037655830383 > (1717) 0.97123521566391 > (1717) 3 > (1717) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -4.1500 2.2000 0.0000 N 0 0 0 0 0 0 -2.9400 0.8600 0.0000 N 0 0 0 0 0 0 -2.2800 1.4600 0.0000 C 0 0 0 0 0 0 -2.4900 2.4800 0.0000 S 0 0 0 0 0 0 -3.4900 2.8000 0.0000 C 0 0 0 0 0 0 -3.6900 3.7500 0.0000 C 0 0 0 0 0 0 -1.5400 1.2200 0.0000 S 0 0 0 0 0 0 -1.3300 0.2700 0.0000 C 0 0 0 0 0 0 -0.2400 -0.2100 0.0000 C 0 0 0 0 0 0 -0.2400 0.6700 0.0000 O 0 0 0 0 0 0 0.8000 -0.2100 0.0000 N 0 0 0 0 0 0 1.5300 -0.2100 0.0000 C 0 0 0 0 0 0 2.0200 0.6300 0.0000 C 0 0 0 0 0 0 3.0000 0.6300 0.0000 C 0 0 0 0 0 0 3.4900 -0.2100 0.0000 C 0 0 0 0 0 0 4.4100 -0.2100 0.0000 C 0 0 0 0 0 0 4.4100 0.6700 0.0000 O 0 0 0 0 0 0 5.4900 -0.2100 0.0000 C 0 0 0 0 0 0 3.0000 -1.0600 0.0000 C 0 0 0 0 0 0 2.0200 -1.0600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 12 20 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 19 1 0 16 17 2 0 16 18 1 0 19 20 2 0 M END > (1718) R169978 > (1718) C13H13N3O2S2 > (1718) 307.397247314453 > (1718) > (1718) 22 > (1718) F > (1718) 6 > (1718) MyriaScreenII > (1718) http://myriascreen.com/ > (1718) n1c(sc(n1)SCC(=O)Nc1ccc(C(=O)C)cc1)C > (1718) N-(4-acetylphenyl)-2-(5-methyl(1,3,4-thiadiazol-2-ylthio))acetamide > (1718) 5 > (1718) 4 > (1718) 3 > (1718) -3.98373007774353 > (1718) 2.53017640113831 > (1718) 2 > (1718) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -3.9800 1.9600 0.0000 O 0 0 0 0 0 0 -2.1300 1.9600 0.0000 C 0 0 0 0 0 0 -2.1300 0.9600 0.0000 C 0 0 0 0 0 0 -3.0500 0.5500 0.0000 O 0 0 0 0 0 0 -3.9800 0.9900 0.0000 C 0 0 0 0 0 0 -1.2700 0.4600 0.0000 C 0 0 0 0 0 0 -0.4100 0.9600 0.0000 C 0 0 0 0 0 0 -0.4100 1.9600 0.0000 C 0 0 0 0 0 0 0.4600 2.4600 0.0000 O 0 0 0 0 0 0 1.3300 1.9600 0.0000 C 0 0 0 0 0 0 2.1400 2.4300 0.0000 N 0 0 0 0 0 0 2.1400 3.3200 0.0000 C 0 0 0 0 0 0 3.9800 3.3200 0.0000 C 0 0 0 0 0 0 3.9800 2.4300 0.0000 C 0 0 0 0 0 0 3.0600 1.9800 0.0000 C 0 0 0 0 0 0 1.3300 0.9600 0.0000 C 0 0 0 0 0 0 0.4600 0.4600 0.0000 C 0 0 0 0 0 0 0.4600 -0.2100 0.0000 C 0 0 0 0 0 0 1.3300 -0.7100 0.0000 C 0 0 0 0 0 0 1.3300 -1.7000 0.0000 C 0 0 0 0 0 0 0.4600 -2.2000 0.0000 C 0 0 0 0 0 0 -0.4000 -1.7000 0.0000 C 0 0 0 0 0 0 -0.4000 -0.7100 0.0000 C 0 0 0 0 0 0 -1.0700 -2.0900 0.0000 O 0 0 0 0 0 0 -1.9400 -1.5900 0.0000 C 0 0 0 0 0 0 0.4600 -2.8100 0.0000 O 0 0 0 0 0 0 1.3300 -3.3200 0.0000 C 0 0 0 0 0 0 1.9500 -2.0600 0.0000 O 0 0 0 0 0 0 2.8200 -1.5600 0.0000 C 0 0 0 0 0 0 2.0300 0.5600 0.0000 C 0 0 0 0 0 0 -1.2700 2.4600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 31 1 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 2 0 7 8 1 0 7 17 1 0 8 9 1 0 8 31 2 0 9 10 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 30 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 20 28 1 0 21 22 2 0 21 26 1 0 22 23 1 0 22 24 1 0 24 25 1 0 26 27 1 0 28 29 1 0 M END > (1719) R171514 > (1719) C24H29NO6 > (1719) 427.497406005859 > (1719) > (1719) 22 > (1719) G > (1719) 6 > (1719) MyriaScreenII > (1719) http://myriascreen.com/ > (1719) O1c2c(OC1)cc1c(OC(N3CCCC3)C(C1c1cc(c(c(c1)OC)OC)OC)C)c2 > (1719) 1,2,3-trimethoxy-5-(7-methyl-6-pyrrolidinyl(2H-1,3-dioxoleno[4,5-g]chroman-8-y l))benzene > (1719) 7 > (1719) 4 > (1719) 2 > (1719) -5.33201313018799 > (1719) 4.74421119689941 > (1719) 6 > (1719) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.5800 0.6000 0.0000 O 0 0 0 0 0 0 -1.3200 -0.3600 0.0000 C 0 0 0 0 0 0 -2.1400 -0.8400 0.0000 C 0 0 0 0 0 0 -2.1400 -1.8400 0.0000 C 0 0 0 0 0 0 -3.0100 -2.3300 0.0000 C 0 0 0 0 0 0 -3.8700 -1.8400 0.0000 C 0 0 0 0 0 0 -3.8700 -0.8400 0.0000 C 0 0 0 0 0 0 -3.0100 -0.3400 0.0000 C 0 0 0 0 0 0 -1.3400 -2.3000 0.0000 C 0 0 0 0 0 0 -0.2900 -2.0800 0.0000 C 0 0 0 0 0 0 0.1600 -1.3000 0.0000 C 0 0 0 0 0 0 -0.2900 -0.5200 0.0000 C 0 0 0 0 0 0 0.4800 -0.0700 0.0000 C 0 0 0 0 0 0 1.4200 -0.6100 0.0000 S 0 0 0 0 0 0 2.3600 -0.0700 0.0000 C 0 0 0 0 0 0 2.3600 0.8500 0.0000 C 0 0 0 0 0 0 0.4800 0.8500 0.0000 C 0 0 0 0 0 0 0.0000 1.3400 0.0000 N 0 0 0 0 0 0 -1.0000 1.3400 0.0000 O 0 0 0 0 0 0 0.0000 2.3300 0.0000 O 0 0 0 0 0 0 3.0000 -0.4400 0.0000 N 0 0 0 0 0 0 3.8700 0.0600 0.0000 O 0 0 0 0 0 0 3.0000 -1.4400 0.0000 O 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 12 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 15 21 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 2 0 21 22 1 0 21 23 2 0 M CHG 4 18 1 19 -1 21 1 22 -1 M END > (1720) R171921 > (1720) C15H12N2O5S > (1720) 332.336761474609 > (1720) > (1720) 22 > (1720) H > (1720) 6 > (1720) MyriaScreenII > (1720) http://myriascreen.com/ > (1720) O=C1c2c(cccc2)CCCC1c1sc(cc1[N+]([O-])=O)[N+]([O-])=O > (1720) 2-(3,5-dinitro-2-thienyl)-2,3,4,5-tetrahydrobenzo[a][7]annulen-1-one > (1720) 7 > (1720) 4 > (1720) 1 > (1720) -4.52346658706665 > (1720) 3.98461556434631 > (1720) 5 > (1720) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 30 0 0 0 0 0 0 0 0999 V2000 -3.9600 1.6900 0.0000 C 0 0 0 0 0 0 -3.9400 0.7000 0.0000 C 0 0 0 0 0 0 -3.0300 0.2300 0.0000 O 0 0 0 0 0 0 -2.9800 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1000 -1.2200 0.0000 C 0 0 0 0 0 0 -1.2500 -0.6800 0.0000 N 0 0 0 0 0 0 -1.2900 0.3100 0.0000 C 0 0 0 0 0 0 -0.4400 0.8300 0.0000 C 0 0 0 0 0 0 0.4400 0.3900 0.0000 N 0 0 0 0 0 0 1.2700 0.9400 0.0000 C 0 0 0 0 0 0 1.2500 1.9300 0.0000 O 0 0 0 0 0 0 2.1600 0.4800 0.0000 C 0 0 0 0 0 0 3.0000 1.0000 0.0000 O 0 0 0 0 0 0 3.9000 0.5400 0.0000 C 0 0 0 0 0 0 3.9500 -0.4400 0.0000 C 0 0 0 0 0 0 4.8500 -0.9000 0.0000 C 0 0 0 0 0 0 5.6900 -0.3900 0.0000 C 0 0 0 0 0 0 5.6500 0.6400 0.0000 C 0 0 0 0 0 0 4.7400 1.0800 0.0000 C 0 0 0 0 0 0 6.5700 -0.8400 0.0000 C 0 0 0 0 0 0 3.0900 -0.9800 0.0000 Br 0 0 0 0 0 0 -0.5000 1.8600 0.0000 C 0 0 0 0 0 0 -2.0500 -2.2100 0.0000 O 0 0 0 0 0 0 -4.7700 0.1400 0.0000 C 0 0 0 0 0 0 -5.6500 0.6000 0.0000 C 0 0 0 0 0 0 -5.7000 1.6100 0.0000 C 0 0 0 0 0 0 -4.8600 2.1600 0.0000 C 0 0 0 0 0 0 -6.5700 2.0900 0.0000 C 0 0 0 0 0 0 -3.1200 2.2100 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 27 1 0 1 29 1 0 2 3 1 0 2 24 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 23 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 22 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 21 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 24 25 2 0 25 26 1 0 26 27 2 0 26 28 1 0 M END > (1721) ST039727 > (1721) C21H24Br2N2O4 > (1721) 528.240661621094 > (1721) > (1721) 22 > (1721) A > (1721) 7 > (1721) MyriaScreenII > (1721) http://myriascreen.com/ > (1721) c1(c(OCC(NCC(NC(=O)COc2c(cc(cc2)C)Br)C)=O)ccc(c1)C)Br > (1721) 2-(2-bromo-4-methylphenoxy)-N-{2-[2-(2-bromo-4-methylphenoxy)acetylamino]-isop ropyl}acetamide > (1721) 6 > (1721) 3 > (1721) 9 > (1721) -5.3401083946228 > (1721) 5.05769681930542 > (1721) 4 > (1721) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.0100 0.0100 0.0000 C 0 0 0 0 0 0 -1.5000 -0.8500 0.0000 O 0 0 0 0 0 0 -2.5000 -0.8500 0.0000 C 0 0 0 0 0 0 -2.9900 0.0100 0.0000 C 0 0 0 0 0 0 -4.0000 0.0100 0.0000 C 0 0 0 0 0 0 -4.4900 -0.8500 0.0000 C 0 0 0 0 0 0 -3.9800 -1.7500 0.0000 C 0 0 0 0 0 0 -2.9900 -1.7200 0.0000 C 0 0 0 0 0 0 -4.5100 0.8600 0.0000 C 0 0 0 0 0 0 -1.5000 0.8800 0.0000 O 0 0 0 0 0 0 0.0000 0.0200 0.0000 C 0 0 0 0 0 0 0.5000 0.8600 0.0000 O 0 0 0 0 0 0 1.5000 0.8600 0.0000 C 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 3.0100 1.7500 0.0000 C 0 0 0 0 0 0 3.5000 0.8600 0.0000 C 0 0 0 0 0 0 3.0100 0.0100 0.0000 C 0 0 0 0 0 0 2.0000 0.0100 0.0000 C 0 0 0 0 0 0 4.5100 0.8500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (1722) ST039729 > (1722) C16H16O3 > (1722) 256.301239013672 > (1722) > (1722) 22 > (1722) B > (1722) 7 > (1722) MyriaScreenII > (1722) http://myriascreen.com/ > (1722) C(Oc1cc(C)ccc1)(=O)COc1ccc(cc1)C > (1722) 3-methylphenyl 2-(4-methylphenoxy)acetate > (1722) 3 > (1722) 4 > (1722) 4 > (1722) -4.7442741394043 > (1722) 5.17418909072876 > (1722) 3 > (1722) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.5500 0.0700 0.0000 C 0 0 0 0 0 0 -1.5200 0.3100 0.0000 N 0 0 0 0 0 0 -1.7800 1.2800 0.0000 C 0 0 0 0 0 0 -2.7500 1.5300 0.0000 C 0 0 0 0 0 0 -3.4700 0.8000 0.0000 C 0 0 0 0 0 0 -3.1900 -0.1500 0.0000 C 0 0 0 0 0 0 -2.2200 -0.4000 0.0000 C 0 0 0 0 0 0 -0.2900 -0.9000 0.0000 C 0 0 0 0 0 0 0.6700 -1.1500 0.0000 O 0 0 0 0 0 0 1.3700 -0.4400 0.0000 C 0 0 0 0 0 0 2.3300 -0.7000 0.0000 C 0 0 0 0 0 0 3.0300 0.0200 0.0000 C 0 0 0 0 0 0 2.7700 0.9700 0.0000 C 0 0 0 0 0 0 1.8000 1.2300 0.0000 C 0 0 0 0 0 0 1.1000 0.5200 0.0000 C 0 0 0 0 0 0 3.4700 1.6800 0.0000 Cl 0 0 0 0 0 0 2.6000 -1.6800 0.0000 Cl 0 0 0 0 0 0 -0.9900 -1.6100 0.0000 C 0 0 0 0 0 0 0.1500 0.7800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 19 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 8 18 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 11 17 1 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 M END > (1723) ST039775 > (1723) C14H17Cl2NO2 > (1723) 302.199920654297 > (1723) > (1723) 22 > (1723) C > (1723) 7 > (1723) MyriaScreenII > (1723) http://myriascreen.com/ > (1723) C(N1CCCCC1)(C(Oc1c(cc(cc1)Cl)Cl)C)=O > (1723) 2-(2,4-dichlorophenoxy)-1-piperidylpropan-1-one > (1723) 3 > (1723) 4 > (1723) 3 > (1723) -4.55723810195923 > (1723) 4.24204015731812 > (1723) 2 > (1723) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -1.1500 -1.4400 0.0000 C 0 0 0 0 0 0 -1.9000 -0.7400 0.0000 C 0 0 0 0 0 0 -1.6800 0.2200 0.0000 C 0 0 0 0 0 0 -2.4300 0.9100 0.0000 C 0 0 0 0 0 0 -3.3900 0.5800 0.0000 C 0 0 0 0 0 0 -3.5900 -0.3800 0.0000 C 0 0 0 0 0 0 -2.8500 -1.0400 0.0000 C 0 0 0 0 0 0 -4.1500 1.2900 0.0000 O 0 0 0 0 0 0 -5.0800 0.9400 0.0000 C 0 0 0 0 0 0 -1.3800 -2.4100 0.0000 O 0 0 0 0 0 0 -0.1800 -1.1300 0.0000 N 0 0 0 0 0 0 0.0200 -0.1600 0.0000 C 0 0 0 0 0 0 0.9700 0.1600 0.0000 C 0 0 0 0 0 0 1.1900 1.1300 0.0000 N 0 0 0 0 0 0 2.1100 1.4400 0.0000 C 0 0 0 0 0 0 2.8600 0.7500 0.0000 C 0 0 0 0 0 0 2.6400 -0.2000 0.0000 C 0 0 0 0 0 0 3.3700 -0.8900 0.0000 C 0 0 0 0 0 0 4.3300 -0.5700 0.0000 C 0 0 0 0 0 0 4.5400 0.3900 0.0000 C 0 0 0 0 0 0 3.8200 1.0600 0.0000 C 0 0 0 0 0 0 5.0800 -1.2500 0.0000 O 0 0 0 0 0 0 4.8900 -2.2400 0.0000 C 0 0 0 0 0 0 2.3200 2.4100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 24 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 M END > (1724) ST039776 > (1724) C18H20N2O4 > (1724) 328.367889404297 > (1724) > (1724) 22 > (1724) D > (1724) 7 > (1724) MyriaScreenII > (1724) http://myriascreen.com/ > (1724) C(c1ccc(cc1)OC)(=O)NCCNC(c1ccc(cc1)OC)=O > (1724) (4-methoxyphenyl)-N-{2-[(4-methoxyphenyl)carbonylamino]ethyl}carboxamide > (1724) 6 > (1724) 4 > (1724) 3 > (1724) -4.1075005531311 > (1724) 2.46886205673218 > (1724) 4 > (1724) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.0300 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5200 0.0000 C 0 0 0 0 0 0 -0.4400 -0.0100 0.0000 N 0 0 0 0 0 0 0.4400 -0.5000 0.0000 C 0 0 0 0 0 0 1.3100 0.0100 0.0000 C 0 0 0 0 0 0 2.1700 -0.4900 0.0000 C 0 0 0 0 0 0 3.0400 0.0100 0.0000 C 0 0 0 0 0 0 3.0400 1.0200 0.0000 C 0 0 0 0 0 0 2.1700 1.5100 0.0000 C 0 0 0 0 0 0 1.3100 1.0200 0.0000 C 0 0 0 0 0 0 -1.2800 -1.5100 0.0000 O 0 0 0 0 0 0 -2.1900 0.9700 0.0000 C 0 0 0 0 0 0 -3.0400 0.4600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 11 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 M END > (1725) ST039781 > (1725) C11H13NO > (1725) 175.230361938477 > (1725) > (1725) 22 > (1725) E > (1725) 7 > (1725) MyriaScreenII > (1725) http://myriascreen.com/ > (1725) C1(C(NCc2ccccc2)=O)CC1 > (1725) cyclopropyl-N-benzylcarboxamide > (1725) 2 > (1725) 4 > (1725) 2 > (1725) -3.68453192710876 > (1725) 3.1482310295105 > (1725) 1 > (1725) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -1.4600 0.4000 0.0000 S 0 0 0 0 0 0 -2.4800 0.4000 0.0000 N 0 0 0 0 0 0 -2.9700 -0.4100 0.0000 C 0 0 0 0 0 0 -2.4800 -1.2900 0.0000 C 0 0 0 0 0 0 -2.9700 -2.1400 0.0000 C 0 0 0 0 0 0 -4.0000 -2.1200 0.0000 C 0 0 0 0 0 0 -4.4900 -1.2900 0.0000 C 0 0 0 0 0 0 -3.9700 -0.4100 0.0000 C 0 0 0 0 0 0 -4.5600 -2.9700 0.0000 O 0 0 0 0 0 0 -5.5500 -2.9400 0.0000 C 0 0 0 0 0 0 -6.0500 -3.8200 0.0000 C 0 0 0 0 0 0 -0.4600 0.3400 0.0000 C 0 0 0 0 0 0 0.0000 -0.5100 0.0000 C 0 0 0 0 0 0 1.0000 -0.5400 0.0000 C 0 0 0 0 0 0 1.5300 0.3400 0.0000 C 0 0 0 0 0 0 2.5200 0.3400 0.0000 N 0 0 0 0 0 0 3.0400 1.1900 0.0000 C 0 0 0 0 0 0 4.0500 1.2000 0.0000 N 0 0 0 0 0 0 4.5500 2.0700 0.0000 C 0 0 0 0 0 0 4.0400 2.9500 0.0000 C 0 0 0 0 0 0 4.5100 3.8100 0.0000 C 0 0 0 0 0 0 5.5100 3.8200 0.0000 C 0 0 0 0 0 0 6.0500 2.9600 0.0000 C 0 0 0 0 0 0 5.5300 2.0900 0.0000 C 0 0 0 0 0 0 2.5200 2.0700 0.0000 O 0 0 0 0 0 0 1.0600 1.1900 0.0000 C 0 0 0 0 0 0 0.0600 1.2200 0.0000 C 0 0 0 0 0 0 -1.4900 -0.6200 0.0000 O 0 0 0 0 0 0 -1.4500 1.3800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 28 2 0 1 29 2 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 10 11 1 0 12 13 1 0 12 27 2 0 13 14 2 0 14 15 1 0 15 16 1 0 15 26 2 0 16 17 1 0 17 18 1 0 17 25 2 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 26 27 1 0 M END > (1726) ST039782 > (1726) C21H21N3O4S > (1726) 411.481567382813 > (1726) > (1726) 22 > (1726) F > (1726) 7 > (1726) MyriaScreenII > (1726) http://myriascreen.com/ > (1726) S(Nc1ccc(cc1)OCC)(c1ccc(NC(Nc2ccccc2)=O)cc1)(=O)=O > (1726) N-(4-{[(4-ethoxyphenyl)amino]sulfonyl}phenyl)(phenylamino)carboxamide > (1726) 7 > (1726) 4 > (1726) 1 > (1726) -5.14114713668823 > (1726) 4.90254831314087 > (1726) 4 > (1726) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.0100 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.7500 0.0000 N 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 2.2500 0.0000 C 0 0 0 0 0 0 -0.0100 2.7500 0.0000 C 0 0 0 0 0 0 -0.0100 3.7500 0.0000 O 0 0 0 0 0 0 0.8500 2.2500 0.0000 O 0 0 0 0 0 0 -1.7400 0.7400 0.0000 C 0 0 0 0 0 0 -2.6100 1.2400 0.0000 C 0 0 0 0 0 0 -3.4700 0.7400 0.0000 C 0 0 0 0 0 0 -3.4700 -0.2600 0.0000 C 0 0 0 0 0 0 -2.6100 -0.7600 0.0000 C 0 0 0 0 0 0 -1.7400 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8500 -0.7500 0.0000 O 0 0 0 0 0 0 0.8700 -0.7500 0.0000 O 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 1.7400 -2.2500 0.0000 C 0 0 0 0 0 0 1.7400 -3.2500 0.0000 C 0 0 0 0 0 0 2.6000 -3.7500 0.0000 C 0 0 0 0 0 0 3.4700 -3.2500 0.0000 C 0 0 0 0 0 0 3.4700 -2.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 15 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (1727) ST039798 > (1727) C17H17NO4 > (1727) 299.326324462891 > (1727) > (1727) 22 > (1727) G > (1727) 7 > (1727) MyriaScreenII > (1727) http://myriascreen.com/ > (1727) C(NC(CC(=O)O)c1ccccc1)(=O)OCc1ccccc1 > (1727) 3-phenyl-3-[(phenylmethoxy)carbonylamino]propanoic acid > (1727) 5 > (1727) 4 > (1727) 6 > (1727) -4.24165773391724 > (1727) 3.61608600616455 > (1727) 4 > (1727) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.4900 0.8700 0.0000 O 0 0 0 0 0 0 -0.9900 0.0000 0.0000 C 0 0 0 0 0 0 -1.4900 -0.8600 0.0000 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.5000 -0.8600 0.0000 O 0 0 0 0 0 0 1.4800 -0.8700 0.0000 C 0 0 0 0 0 0 1.9900 -1.7200 0.0000 C 0 0 0 0 0 0 2.9900 -1.7200 0.0000 C 0 0 0 0 0 0 3.4800 -0.8700 0.0000 C 0 0 0 0 0 0 2.9900 0.0200 0.0000 C 0 0 0 0 0 0 1.9800 0.0000 0.0000 C 0 0 0 0 0 0 4.4800 -0.8900 0.0000 Cl 0 0 0 0 0 0 1.4600 -2.6000 0.0000 C 0 0 0 0 0 0 -2.4900 0.8700 0.0000 C 0 0 0 0 0 0 -2.9900 1.7400 0.0000 C 0 0 0 0 0 0 -2.4900 2.6000 0.0000 O 0 0 0 0 0 0 -1.4900 2.6000 0.0000 C 0 0 0 0 0 0 -4.0000 1.7400 0.0000 C 0 0 0 0 0 0 -4.4800 0.8700 0.0000 C 0 0 0 0 0 0 -4.0000 0.0000 0.0000 C 0 0 0 0 0 0 -2.9900 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 13 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 14 15 1 0 14 21 2 0 15 16 1 0 15 18 2 0 16 17 1 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (1728) ST039822 > (1728) C16H15ClO4 > (1728) 306.745391845703 > (1728) > (1728) 22 > (1728) H > (1728) 7 > (1728) MyriaScreenII > (1728) http://myriascreen.com/ > (1728) O(C(=O)COc1c(cc(cc1)Cl)C)c1c(OC)cccc1 > (1728) 2-methoxyphenyl 2-(4-chloro-2-methylphenoxy)acetate > (1728) 4 > (1728) 4 > (1728) 6 > (1728) -4.68708181381226 > (1728) 4.61838340759277 > (1728) 4 > (1728) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.8400 -0.3000 0.0000 C 0 0 0 0 0 0 -3.6900 -0.8300 0.0000 N 0 0 0 0 0 0 -4.4500 -0.1800 0.0000 N 0 0 0 0 0 0 -4.0800 0.7400 0.0000 C 0 0 0 0 0 0 -3.0800 0.6700 0.0000 C 0 0 0 0 0 0 -4.6000 1.5900 0.0000 C 0 0 0 0 0 0 -1.8800 -0.5800 0.0000 C 0 0 0 0 0 0 -1.1600 0.1100 0.0000 N 0 0 0 0 0 0 -0.2100 -0.1700 0.0000 N 0 0 0 0 0 0 0.5100 0.5200 0.0000 C 0 0 0 0 0 0 1.4800 0.2300 0.0000 C 0 0 0 0 0 0 1.7200 -0.7400 0.0000 C 0 0 0 0 0 0 2.6700 -1.0200 0.0000 C 0 0 0 0 0 0 3.3900 -0.3300 0.0000 C 0 0 0 0 0 0 3.1600 0.6400 0.0000 C 0 0 0 0 0 0 2.1900 0.9300 0.0000 C 0 0 0 0 0 0 4.3600 -0.6100 0.0000 O 0 0 0 0 0 0 4.6000 -1.5900 0.0000 C 0 0 0 0 0 0 0.2800 1.5000 0.0000 O 0 0 0 0 0 0 -1.6500 -1.5600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 7 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 7 8 1 0 7 20 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 19 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 M END > (1729) ST039867 > (1729) C13H14N4O3 > (1729) 274.279327392578 > (1729) > (1729) 22 > (1729) A > (1729) 8 > (1729) MyriaScreenII > (1729) http://myriascreen.com/ > (1729) c1([nH]nc(c1)C)C(NNC(c1ccc(cc1)OC)=O)=O > (1729) N-[(4-methoxyphenyl)carbonylamino](3-methylpyrazol-5-yl)carboxamide > (1729) 7 > (1729) 4 > (1729) 2 > (1729) -2.8666934967041 > (1729) 0.104819186031818 > (1729) 3 > (1729) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.7500 0.0000 N 0 0 0 0 0 0 3.0400 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 2.2500 0.0000 C 0 0 0 0 0 0 3.8900 2.7600 0.0000 C 0 0 0 0 0 0 4.7600 2.2600 0.0000 C 0 0 0 0 0 0 4.7700 1.2700 0.0000 C 0 0 0 0 0 0 3.9000 0.7600 0.0000 C 0 0 0 0 0 0 0.4300 0.7400 0.0000 C 0 0 0 0 0 0 -0.4300 1.2400 0.0000 N 0 0 0 0 0 0 -1.2900 0.7400 0.0000 C 0 0 0 0 0 0 -1.2900 -0.2600 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7600 0.0000 C 0 0 0 0 0 0 0.4300 -0.2600 0.0000 C 0 0 0 0 0 0 -2.1600 -0.7800 0.0000 C 0 0 0 0 0 0 -3.0400 -0.2800 0.0000 C 0 0 0 0 0 0 1.3000 2.2500 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 17 2 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 M END > (1730) ST039869 > (1730) C14H14N2S > (1730) 242.344635009766 > (1730) > (1730) 22 > (1730) B > (1730) 8 > (1730) MyriaScreenII > (1730) http://myriascreen.com/ > (1730) C(Nc1ccccc1)(c1ncc(CC)cc1)=S > (1730) (5-ethyl(2-pyridyl))(phenylamino)methane-1-thione > (1730) 2 > (1730) 4 > (1730) 2 > (1730) -4.07239532470703 > (1730) 3.13673162460327 > (1730) 0 > (1730) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 18 0 0 0 0 0 0 0 0999 V2000 -2.5900 -0.3200 0.0000 C 0 0 0 0 0 0 -1.7000 -0.7800 0.0000 N 0 0 0 0 0 0 -0.8600 -0.2300 0.0000 C 0 0 0 0 0 0 -0.9100 0.7700 0.0000 C 0 0 0 0 0 0 -1.7900 1.2200 0.0000 O 0 0 0 0 0 0 -0.0700 1.3200 0.0000 O 0 0 0 0 0 0 0.0300 -0.6900 0.0000 C 0 0 0 0 0 0 0.8700 -0.1400 0.0000 C 0 0 0 0 0 0 1.7600 -0.5900 0.0000 C 0 0 0 0 0 0 2.6000 -0.0500 0.0000 C 0 0 0 0 0 0 3.4800 -0.4900 0.0000 N 0 0 0 0 0 0 4.3300 0.0500 0.0000 C 0 0 0 0 0 0 5.2100 -0.4000 0.0000 O 0 0 0 0 0 0 -3.4300 -0.8700 0.0000 O 0 0 0 0 0 0 -4.3100 -0.4200 0.0000 C 0 0 0 0 0 0 -3.8600 0.4800 0.0000 C 0 0 0 0 0 0 -5.2100 0.0400 0.0000 C 0 0 0 0 0 0 -4.7700 -1.3200 0.0000 C 0 0 0 0 0 0 -2.6400 0.6800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 19 2 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 M END > (1731) ST039938 > (1731) C12H22N2O5 > (1731) 274.317169189453 > (1731) > (1731) 22 > (1731) C > (1731) 8 > (1731) MyriaScreenII > (1731) http://myriascreen.com/ > (1731) C(NC(C(=O)O)CCCCNC=O)(OC(C)(C)C)=O > (1731) 2-[(tert-butoxy)carbonylamino]-6-carbonylaminohexanoic acid > (1731) 7 > (1731) 4 > (1731) 9 > (1731) -3.2720365524292 > (1731) 1.39422833919525 > (1731) 5 > (1731) 3 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -1.7700 -1.6600 0.0000 S 0 0 0 0 0 0 -2.7900 -1.6600 0.0000 N 0 0 0 0 0 0 -3.3000 -0.7900 0.0000 C 0 0 0 0 0 0 -2.8100 0.0500 0.0000 C 0 0 0 0 0 0 -3.3100 0.9200 0.0000 C 0 0 0 0 0 0 -4.2900 0.9000 0.0000 C 0 0 0 0 0 0 -4.8100 0.0200 0.0000 C 0 0 0 0 0 0 -4.2900 -0.8200 0.0000 C 0 0 0 0 0 0 -4.8100 1.7900 0.0000 O 0 0 0 0 0 0 -5.8000 1.7900 0.0000 C 0 0 0 0 0 0 -0.7700 -1.6500 0.0000 C 0 0 0 0 0 0 -0.2400 -0.7800 0.0000 C 0 0 0 0 0 0 0.7400 -0.7900 0.0000 C 0 0 0 0 0 0 1.2200 -1.6600 0.0000 C 0 0 0 0 0 0 2.2300 -1.6600 0.0000 N 0 0 0 0 0 0 2.7400 -0.7800 0.0000 C 0 0 0 0 0 0 3.7300 -0.7800 0.0000 N 0 0 0 0 0 0 4.2500 0.0700 0.0000 C 0 0 0 0 0 0 5.2500 0.0700 0.0000 C 0 0 0 0 0 0 5.7800 0.9200 0.0000 C 0 0 0 0 0 0 5.2800 1.8000 0.0000 C 0 0 0 0 0 0 5.8000 2.6700 0.0000 Cl 0 0 0 0 0 0 4.2900 1.8000 0.0000 C 0 0 0 0 0 0 3.7600 0.9500 0.0000 C 0 0 0 0 0 0 2.2400 0.0500 0.0000 O 0 0 0 0 0 0 0.7200 -2.5200 0.0000 C 0 0 0 0 0 0 -0.2800 -2.4900 0.0000 C 0 0 0 0 0 0 -1.7800 -0.6500 0.0000 O 0 0 0 0 0 0 -1.7500 -2.6700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 28 2 0 1 29 2 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 11 12 2 0 11 27 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 26 1 0 15 16 1 0 16 17 1 0 16 25 2 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 26 27 2 0 M END > (1732) ST039959 > (1732) C20H18ClN3O4S > (1732) 431.899444580078 > (1732) > (1732) 22 > (1732) D > (1732) 8 > (1732) MyriaScreenII > (1732) http://myriascreen.com/ > (1732) S(Nc1ccc(cc1)OC)(c1ccc(NC(Nc2ccc(cc2)Cl)=O)cc1)(=O)=O > (1732) N-(4-chlorophenyl)[(4-{[(4-methoxyphenyl)amino]sulfonyl}phenyl)amino]carboxami de > (1732) 7 > (1732) 4 > (1732) 0 > (1732) -5.19229078292847 > (1732) 5.08325004577637 > (1732) 4 > (1732) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.7400 -0.1600 0.0000 N 0 0 0 0 0 0 2.6000 0.3400 0.0000 C 0 0 0 0 0 0 2.3900 1.3200 0.0000 C 0 0 0 0 0 0 1.4000 1.4200 0.0000 C 0 0 0 0 0 0 0.9900 0.5200 0.0000 C 0 0 0 0 0 0 0.0500 0.2200 0.0000 C 0 0 0 0 0 0 -0.1700 -0.7600 0.0000 C 0 0 0 0 0 0 -1.1200 -1.0600 0.0000 C 0 0 0 0 0 0 -1.8600 -0.3700 0.0000 C 0 0 0 0 0 0 -1.6400 0.5900 0.0000 C 0 0 0 0 0 0 -0.6900 0.8900 0.0000 C 0 0 0 0 0 0 -2.8200 -0.6500 0.0000 O 0 0 0 0 0 0 -3.5300 0.0500 0.0000 C 0 0 0 0 0 0 0.8900 2.2900 0.0000 C 0 0 0 0 0 0 1.3900 3.1700 0.0000 O 0 0 0 0 0 0 -0.1100 2.2900 0.0000 O 0 0 0 0 0 0 3.5300 -0.0600 0.0000 O 0 0 0 0 0 0 1.7400 -1.1600 0.0000 C 0 0 0 0 0 0 2.6100 -1.6700 0.0000 C 0 0 0 0 0 0 3.4800 -1.1700 0.0000 C 0 0 0 0 0 0 4.3400 -1.6700 0.0000 C 0 0 0 0 0 0 4.3400 -2.6700 0.0000 C 0 0 0 0 0 0 3.4800 -3.1700 0.0000 C 0 0 0 0 0 0 2.6100 -2.6700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 14 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 14 15 2 0 14 16 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (1733) ST039970 > (1733) C19H19NO4 > (1733) 325.364196777344 > (1733) > (1733) 22 > (1733) E > (1733) 8 > (1733) MyriaScreenII > (1733) http://myriascreen.com/ > (1733) N1(C(CC(C1c1ccc(cc1)OC)C(=O)O)=O)Cc1ccccc1 > (1733) 2-(4-methoxyphenyl)-5-oxo-1-benzylpyrrolidine-3-carboxylic acid > (1733) 5 > (1733) 4 > (1733) 3 > (1733) -4.26165962219238 > (1733) 2.9334671497345 > (1733) 4 > (1733) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.0100 -0.0200 0.0000 C 0 0 0 0 0 0 -1.5100 -0.8600 0.0000 O 0 0 0 0 0 0 -2.5200 -0.8600 0.0000 C 0 0 0 0 0 0 -3.0100 0.0000 0.0000 C 0 0 0 0 0 0 -4.0300 0.0000 0.0000 C 0 0 0 0 0 0 -4.5000 -0.8800 0.0000 C 0 0 0 0 0 0 -4.0000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0100 -1.7200 0.0000 C 0 0 0 0 0 0 -1.5300 0.8500 0.0000 O 0 0 0 0 0 0 -0.0100 0.0000 0.0000 C 0 0 0 0 0 0 0.4800 0.8500 0.0000 O 0 0 0 0 0 0 1.4800 0.8700 0.0000 C 0 0 0 0 0 0 2.0000 1.7400 0.0000 C 0 0 0 0 0 0 2.9800 1.7500 0.0000 C 0 0 0 0 0 0 3.4900 0.8800 0.0000 C 0 0 0 0 0 0 4.5000 0.8800 0.0000 Cl 0 0 0 0 0 0 3.0000 0.0100 0.0000 C 0 0 0 0 0 0 1.9700 0.0300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 M END > (1734) ST039974 > (1734) C14H11ClO3 > (1734) 262.692230224609 > (1734) > (1734) 22 > (1734) F > (1734) 8 > (1734) MyriaScreenII > (1734) http://myriascreen.com/ > (1734) C(Oc1ccccc1)(=O)COc1ccc(cc1)Cl > (1734) phenyl 2-(4-chlorophenoxy)acetate > (1734) 3 > (1734) 4 > (1734) 3 > (1734) -4.41723489761353 > (1734) 4.33884572982788 > (1734) 3 > (1734) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -0.8100 0.4600 0.0000 S 0 0 0 0 0 0 -1.7900 0.4700 0.0000 N 0 0 0 0 0 0 -2.2700 -0.3300 0.0000 C 0 0 0 0 0 0 -1.7900 -1.1800 0.0000 C 0 0 0 0 0 0 -2.2700 -2.0200 0.0000 C 0 0 0 0 0 0 -3.2700 -2.0000 0.0000 C 0 0 0 0 0 0 -3.7400 -1.1800 0.0000 C 0 0 0 0 0 0 -3.2400 -0.3200 0.0000 C 0 0 0 0 0 0 -3.8000 -2.8100 0.0000 O 0 0 0 0 0 0 -4.7900 -2.8000 0.0000 C 0 0 0 0 0 0 -5.2700 -3.6500 0.0000 C 0 0 0 0 0 0 0.1700 0.4100 0.0000 C 0 0 0 0 0 0 0.6900 1.2700 0.0000 C 0 0 0 0 0 0 1.6600 1.2400 0.0000 C 0 0 0 0 0 0 2.1200 0.4100 0.0000 C 0 0 0 0 0 0 3.7900 0.4100 0.0000 N 0 0 0 0 0 0 4.2800 1.2500 0.0000 C 0 0 0 0 0 0 3.7900 2.1100 0.0000 C 0 0 0 0 0 0 2.8200 2.2200 0.0000 S 0 0 0 0 0 0 2.6300 3.1900 0.0000 C 0 0 0 0 0 0 3.4700 3.6500 0.0000 C 0 0 0 0 0 0 4.2000 3.0000 0.0000 C 0 0 0 0 0 0 5.2700 1.2500 0.0000 O 0 0 0 0 0 0 1.6100 -0.4500 0.0000 C 0 0 0 0 0 0 0.6400 -0.4100 0.0000 C 0 0 0 0 0 0 -0.8000 1.4200 0.0000 O 0 0 0 0 0 0 -0.8300 -0.5300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 26 2 0 1 27 2 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 10 11 1 0 12 13 2 0 12 25 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 24 1 0 16 17 1 0 17 18 1 0 17 23 2 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 21 22 1 0 24 25 2 0 M END > (1735) ST039991 > (1735) C19H18N2O4S2 > (1735) 402.494995117188 > (1735) > (1735) 22 > (1735) G > (1735) 8 > (1735) MyriaScreenII > (1735) http://myriascreen.com/ > (1735) S(Nc1ccc(cc1)OCC)(c1ccc(NC(c2sccc2)=O)cc1)(=O)=O > (1735) N-(4-{[(4-ethoxyphenyl)amino]sulfonyl}phenyl)-2-thienylcarboxamide > (1735) 6 > (1735) 4 > (1735) 2 > (1735) -4.85504817962646 > (1735) 4.0859055519104 > (1735) 4 > (1735) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 22 0 0 0 0 0 0 0 0999 V2000 0.7200 -2.1500 0.0000 C 0 0 0 0 0 0 0.2300 -3.0200 0.0000 C 0 0 0 0 0 0 0.7500 -3.8800 0.0000 C 0 0 0 0 0 0 1.7500 -3.8800 0.0000 C 0 0 0 0 0 0 2.2200 -3.0100 0.0000 C 0 0 0 0 0 0 1.7300 -2.1500 0.0000 C 0 0 0 0 0 0 2.2400 -1.2800 0.0000 C 0 0 0 0 0 0 2.2600 -4.7800 0.0000 Br 0 0 0 0 0 0 -0.7600 -3.0200 0.0000 Br 0 0 0 0 0 0 0.2100 -1.2600 0.0000 O 0 0 0 0 0 0 -0.7900 -1.2500 0.0000 C 0 0 0 0 0 0 -1.2700 -0.4000 0.0000 C 0 0 0 0 0 0 -0.7900 0.4600 0.0000 N 0 0 0 0 0 0 0.2100 0.4600 0.0000 N 0 0 0 0 0 0 0.7200 1.3100 0.0000 C 0 0 0 0 0 0 1.7200 1.3100 0.0000 O 0 0 0 0 0 0 0.2300 2.1800 0.0000 C 0 0 0 0 0 0 0.7200 3.0400 0.0000 C 0 0 0 0 0 0 0.2300 3.9100 0.0000 C 0 0 0 0 0 0 -0.7800 3.9200 0.0000 O 0 0 0 0 0 0 0.7400 4.7800 0.0000 O 0 0 0 0 0 0 -2.2600 -0.4000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 22 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 M END > (1736) ST040017 > (1736) C13H14Br2N2O5 > (1736) 438.072631835938 > (1736) > (1736) 22 > (1736) H > (1736) 8 > (1736) MyriaScreenII > (1736) http://myriascreen.com/ > (1736) c1(c(cc(cc1C)Br)Br)OCC(NNC(=O)CCC(=O)O)=O > (1736) 3-{N-[2-(2,4-dibromo-6-methylphenoxy)acetylamino]carbamoyl}propanoic acid > (1736) 7 > (1736) 4 > (1736) 8 > (1736) -3.35844159126282 > (1736) 0.954904139041901 > (1736) 5 > (1736) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.2300 0.0000 0.0000 C 0 0 0 0 0 0 -1.2200 0.0200 0.0000 C 0 0 0 0 0 0 -0.7300 0.8900 0.0000 N 0 0 0 0 0 0 0.2600 0.8900 0.0000 N 0 0 0 0 0 0 0.7500 0.0300 0.0000 C 0 0 0 0 0 0 1.7600 0.0400 0.0000 C 0 0 0 0 0 0 2.2700 0.9200 0.0000 C 0 0 0 0 0 0 1.7800 1.7900 0.0000 Br 0 0 0 0 0 0 3.2700 0.9000 0.0000 C 0 0 0 0 0 0 3.7800 0.0400 0.0000 C 0 0 0 0 0 0 3.2700 -0.8200 0.0000 C 0 0 0 0 0 0 2.2600 -0.8200 0.0000 C 0 0 0 0 0 0 0.2600 -0.8300 0.0000 O 0 0 0 0 0 0 -0.7300 -0.8300 0.0000 O 0 0 0 0 0 0 -2.8200 -0.8200 0.0000 C 0 0 0 0 0 0 -3.7600 -0.5200 0.0000 O 0 0 0 0 0 0 -3.7800 0.4700 0.0000 C 0 0 0 0 0 0 -2.8400 0.7900 0.0000 C 0 0 0 0 0 0 -2.5000 -1.7900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 18 1 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 13 2 0 6 7 2 0 6 12 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 15 16 1 0 15 19 1 0 16 17 1 0 17 18 2 0 M END > (1737) ST040028 > (1737) C13H11BrN2O3 > (1737) 323.146026611328 > (1737) > (1737) 22 > (1737) A > (1737) 9 > (1737) MyriaScreenII > (1737) http://myriascreen.com/ > (1737) c1(C(NNC(c2c(Br)cccc2)=O)=O)c(occ1)C > (1737) N-[(2-bromophenyl)carbonylamino](2-methyl(3-furyl))carboxamide > (1737) 5 > (1737) 4 > (1737) 3 > (1737) -3.6112117767334 > (1737) 2.1487774848938 > (1737) 3 > (1737) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 29 0 0 0 0 0 0 0 0999 V2000 4.4900 0.4200 0.0000 C 0 0 0 0 0 0 3.9600 -0.4400 0.0000 C 0 0 0 0 0 0 2.9700 -0.4300 0.0000 C 0 0 0 0 0 0 2.4800 0.4500 0.0000 C 0 0 0 0 0 0 1.4800 0.4500 0.0000 C 0 0 0 0 0 0 0.9800 1.3200 0.0000 N 0 0 0 0 0 0 -0.0400 1.3200 0.0000 N 0 0 0 0 0 0 -0.5300 0.4500 0.0000 C 0 0 0 0 0 0 -0.0200 -0.3900 0.0000 O 0 0 0 0 0 0 -1.5300 0.4700 0.0000 C 0 0 0 0 0 0 -2.0300 -0.3900 0.0000 O 0 0 0 0 0 0 -3.0300 -0.4100 0.0000 C 0 0 0 0 0 0 -3.5000 0.4500 0.0000 C 0 0 0 0 0 0 -4.5200 0.4700 0.0000 C 0 0 0 0 0 0 -5.0400 -0.4100 0.0000 C 0 0 0 0 0 0 -4.5500 -1.2500 0.0000 C 0 0 0 0 0 0 -3.5400 -1.2900 0.0000 C 0 0 0 0 0 0 -6.0300 -0.3800 0.0000 C 0 0 0 0 0 0 -2.9800 1.3000 0.0000 Br 0 0 0 0 0 0 0.9600 -0.3900 0.0000 O 0 0 0 0 0 0 2.9900 1.3000 0.0000 C 0 0 0 0 0 0 4.0100 1.3000 0.0000 C 0 0 0 0 0 0 4.5100 2.1700 0.0000 O 0 0 0 0 0 0 5.5000 2.1700 0.0000 C 0 0 0 0 0 0 4.4600 -1.3100 0.0000 O 0 0 0 0 0 0 3.9400 -2.1700 0.0000 C 0 0 0 0 0 0 5.5000 0.4000 0.0000 O 0 0 0 0 0 0 5.9900 -0.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 22 2 0 1 27 1 0 2 3 2 0 2 25 1 0 3 4 1 0 4 5 1 0 4 21 2 0 5 6 1 0 5 20 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 13 19 1 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 21 22 1 0 22 23 1 0 23 24 1 0 25 26 1 0 27 28 1 0 M END > (1738) ST040038 > (1738) C19H21BrN2O6 > (1738) 453.289611816406 > (1738) > (1738) 22 > (1738) B > (1738) 9 > (1738) MyriaScreenII > (1738) http://myriascreen.com/ > (1738) c1(c(cc(cc1OC)C(NNC(=O)COc1c(cc(cc1)C)Br)=O)OC)OC > (1738) 2-(2-bromo-4-methylphenoxy)-N-[(3,4,5-trimethoxyphenyl)carbonylamino]acetamide > (1738) 8 > (1738) 4 > (1738) 6 > (1738) -4.30119514465332 > (1738) 2.56654787063599 > (1738) 6 > (1738) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.5200 0.8400 0.0000 C 0 0 0 0 0 0 -1.5200 0.8000 0.0000 C 0 0 0 0 0 0 -2.0000 -0.0300 0.0000 C 0 0 0 0 0 0 -3.0000 -0.0500 0.0000 C 0 0 0 0 0 0 -3.5300 0.7900 0.0000 C 0 0 0 0 0 0 -3.0300 1.6600 0.0000 C 0 0 0 0 0 0 -2.0200 1.6800 0.0000 C 0 0 0 0 0 0 -4.5200 0.8200 0.0000 C 0 0 0 0 0 0 -3.5000 -0.9500 0.0000 Br 0 0 0 0 0 0 -0.0200 1.7200 0.0000 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.9900 0.0000 0.0000 C 0 0 0 0 0 0 1.5100 -0.8600 0.0000 C 0 0 0 0 0 0 2.5000 -0.8600 0.0000 C 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 3.9900 0.0200 0.0000 C 0 0 0 0 0 0 4.5200 -0.8200 0.0000 C 0 0 0 0 0 0 4.0300 -1.7000 0.0000 C 0 0 0 0 0 0 3.0200 -1.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 8 1 0 6 7 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (1739) ST040042 > (1739) C16H20BrNO > (1739) 322.244934082031 > (1739) > (1739) 22 > (1739) C > (1739) 9 > (1739) MyriaScreenII > (1739) http://myriascreen.com/ > (1739) C(c1cc(Br)c(cc1)C)(=O)NCCC1=CCCCC1 > (1739) (3-bromo-4-methylphenyl)-N-(2-cyclohex-1-enylethyl)carboxamide > (1739) 2 > (1739) 4 > (1739) 4 > (1739) -4.95039176940918 > (1739) 5.66172933578491 > (1739) 1 > (1739) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.9700 1.3100 0.0000 C 0 0 0 0 0 0 -0.4900 2.1500 0.0000 N 0 0 0 0 0 0 0.5300 2.1500 0.0000 N 0 0 0 0 0 0 1.0200 1.2800 0.0000 C 0 0 0 0 0 0 0.5000 0.4100 0.0000 O 0 0 0 0 0 0 2.0200 1.2500 0.0000 C 0 0 0 0 0 0 2.5000 0.3800 0.0000 C 0 0 0 0 0 0 3.5100 0.3600 0.0000 C 0 0 0 0 0 0 4.0000 -0.5100 0.0000 C 0 0 0 0 0 0 4.9900 -0.5500 0.0000 C 0 0 0 0 0 0 5.5300 0.2900 0.0000 C 0 0 0 0 0 0 5.0400 1.1700 0.0000 C 0 0 0 0 0 0 4.0400 1.2100 0.0000 C 0 0 0 0 0 0 -0.4900 0.4500 0.0000 O 0 0 0 0 0 0 -2.0000 1.3100 0.0000 C 0 0 0 0 0 0 -2.4900 0.4400 0.0000 O 0 0 0 0 0 0 -3.4700 0.4200 0.0000 C 0 0 0 0 0 0 -4.0000 -0.4300 0.0000 C 0 0 0 0 0 0 -5.0000 -0.4100 0.0000 C 0 0 0 0 0 0 -5.5000 0.4400 0.0000 C 0 0 0 0 0 0 -4.9800 1.3200 0.0000 C 0 0 0 0 0 0 -3.9800 1.3100 0.0000 C 0 0 0 0 0 0 -5.5300 -1.2700 0.0000 C 0 0 0 0 0 0 -5.0300 -2.1500 0.0000 C 0 0 0 0 0 0 -4.0500 -2.1500 0.0000 C 0 0 0 0 0 0 -3.5200 -1.3000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 15 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 26 1 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 2 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (1740) ST040047 > (1740) C21H20N2O3 > (1740) 348.401489257813 > (1740) > (1740) 22 > (1740) D > (1740) 9 > (1740) MyriaScreenII > (1740) http://myriascreen.com/ > (1740) C(NNC(=O)CCc1ccccc1)(=O)COc1c2c(cccc2)ccc1 > (1740) N-(2-naphthyloxyacetylamino)-3-phenylpropanamide > (1740) 5 > (1740) 4 > (1740) 6 > (1740) -4.47941160202026 > (1740) 3.26215076446533 > (1740) 3 > (1740) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 29 0 0 0 0 0 0 0 0999 V2000 3.9900 -0.8100 0.0000 C 0 0 0 0 0 0 3.4900 0.0500 0.0000 C 0 0 0 0 0 0 2.5100 0.0500 0.0000 C 0 0 0 0 0 0 2.0100 -0.8100 0.0000 C 0 0 0 0 0 0 1.0000 -0.8200 0.0000 C 0 0 0 0 0 0 0.5100 0.0300 0.0000 N 0 0 0 0 0 0 -0.4900 0.0300 0.0000 N 0 0 0 0 0 0 -1.0200 0.8800 0.0000 C 0 0 0 0 0 0 -0.5200 1.7500 0.0000 O 0 0 0 0 0 0 -2.0100 0.8600 0.0000 C 0 0 0 0 0 0 -2.5100 1.7100 0.0000 O 0 0 0 0 0 0 -3.5000 1.6700 0.0000 C 0 0 0 0 0 0 -4.0400 2.5300 0.0000 C 0 0 0 0 0 0 -5.0600 2.4900 0.0000 C 0 0 0 0 0 0 -5.5400 1.5900 0.0000 C 0 0 0 0 0 0 -4.9700 0.7500 0.0000 C 0 0 0 0 0 0 -3.9800 0.7800 0.0000 C 0 0 0 0 0 0 -5.4500 -0.1400 0.0000 C 0 0 0 0 0 0 -3.5900 3.4100 0.0000 C 0 0 0 0 0 0 0.5100 -1.6900 0.0000 O 0 0 0 0 0 0 2.4800 -1.6800 0.0000 C 0 0 0 0 0 0 3.4900 -1.6700 0.0000 C 0 0 0 0 0 0 4.0300 -2.5300 0.0000 O 0 0 0 0 0 0 3.5600 -3.4100 0.0000 C 0 0 0 0 0 0 3.9900 0.9200 0.0000 O 0 0 0 0 0 0 5.0000 0.9100 0.0000 C 0 0 0 0 0 0 5.0300 -0.8200 0.0000 O 0 0 0 0 0 0 5.5200 -1.6700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 22 2 0 1 27 1 0 2 3 2 0 2 25 1 0 3 4 1 0 4 5 1 0 4 21 2 0 5 6 1 0 5 20 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 19 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 21 22 1 0 22 23 1 0 23 24 1 0 25 26 1 0 27 28 1 0 M END > (1741) ST040048 > (1741) C20H24N2O6 > (1741) 388.420440673828 > (1741) > (1741) 22 > (1741) E > (1741) 9 > (1741) MyriaScreenII > (1741) http://myriascreen.com/ > (1741) c1(c(cc(cc1OC)C(NNC(=O)COc1c(ccc(c1)C)C)=O)OC)OC > (1741) 2-(2,5-dimethylphenoxy)-N-[(3,4,5-trimethoxyphenyl)carbonylamino]acetamide > (1741) 8 > (1741) 4 > (1741) 6 > (1741) -4.23737668991089 > (1741) 2.44721555709839 > (1741) 6 > (1741) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 3.4500 -0.5800 0.0000 C 0 0 0 0 0 0 4.4300 -0.6100 0.0000 C 0 0 0 0 0 0 5.1000 0.1500 0.0000 O 0 0 0 0 0 0 6.0400 -0.2300 0.0000 C 0 0 0 0 0 0 5.9300 -1.2500 0.0000 C 0 0 0 0 0 0 4.9500 -1.4500 0.0000 C 0 0 0 0 0 0 2.9600 0.3000 0.0000 N 0 0 0 0 0 0 1.9500 0.3000 0.0000 N 0 0 0 0 0 0 1.4200 -0.5400 0.0000 C 0 0 0 0 0 0 0.4100 -0.5200 0.0000 C 0 0 0 0 0 0 -0.1200 -1.3900 0.0000 C 0 0 0 0 0 0 -1.1200 -1.3300 0.0000 C 0 0 0 0 0 0 -1.5800 -0.4500 0.0000 C 0 0 0 0 0 0 -2.5900 -0.4100 0.0000 N 0 0 0 0 0 0 -3.0400 0.4700 0.0000 C 0 0 0 0 0 0 -2.4700 1.3100 0.0000 O 0 0 0 0 0 0 -4.0400 0.5100 0.0000 C 0 0 0 0 0 0 -4.5100 1.4100 0.0000 C 0 0 0 0 0 0 -5.5100 1.4500 0.0000 C 0 0 0 0 0 0 -6.0400 0.6100 0.0000 C 0 0 0 0 0 0 -5.5600 -0.2800 0.0000 C 0 0 0 0 0 0 -4.5600 -0.3100 0.0000 C 0 0 0 0 0 0 -1.0500 0.3800 0.0000 C 0 0 0 0 0 0 -0.0500 0.3400 0.0000 C 0 0 0 0 0 0 1.9000 -1.4300 0.0000 O 0 0 0 0 0 0 2.9200 -1.4200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 26 2 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 25 2 0 10 11 2 0 10 24 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 23 24 2 0 M END > (1742) ST040059 > (1742) C19H21N3O4 > (1742) 355.3935546875 > (1742) > (1742) 22 > (1742) F > (1742) 9 > (1742) MyriaScreenII > (1742) http://myriascreen.com/ > (1742) C(c1occc1)(NNC(c1ccc(NC(=O)C2CCCCC2)cc1)=O)=O > (1742) N-{[4-(cyclohexylcarbonylamino)phenyl]carbonylamino}-2-furylcarboxamide > (1742) 7 > (1742) 4 > (1742) 3 > (1742) -4.21468257904053 > (1742) 3.12794637680054 > (1742) 4 > (1742) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 2.2600 0.0700 0.0000 C 0 0 0 0 0 0 3.2700 0.0700 0.0000 C 0 0 0 0 0 0 3.8400 0.9100 0.0000 S 0 0 0 0 0 0 4.7900 0.5900 0.0000 C 0 0 0 0 0 0 4.7900 -0.4000 0.0000 C 0 0 0 0 0 0 3.8600 -0.7200 0.0000 C 0 0 0 0 0 0 1.7600 -0.8000 0.0000 N 0 0 0 0 0 0 0.7600 -0.8000 0.0000 N 0 0 0 0 0 0 0.2500 0.0400 0.0000 C 0 0 0 0 0 0 -0.7700 0.0400 0.0000 C 0 0 0 0 0 0 -1.2700 -0.8100 0.0000 C 0 0 0 0 0 0 -2.2600 -0.8100 0.0000 C 0 0 0 0 0 0 -2.7500 0.0400 0.0000 C 0 0 0 0 0 0 -3.7600 0.0200 0.0000 C 0 0 0 0 0 0 -4.7900 -0.0300 0.0000 C 0 0 0 0 0 0 -3.8000 1.0100 0.0000 C 0 0 0 0 0 0 -3.7500 -1.0100 0.0000 C 0 0 0 0 0 0 -2.2600 0.8900 0.0000 C 0 0 0 0 0 0 -1.2700 0.8900 0.0000 C 0 0 0 0 0 0 0.7600 0.9100 0.0000 O 0 0 0 0 0 0 1.7500 0.9500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 21 2 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 20 2 0 10 11 1 0 10 19 2 0 11 12 2 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 1 0 14 16 1 0 14 17 1 0 18 19 1 0 M END > (1743) ST040072 > (1743) C16H18N2O2S > (1743) 302.397186279297 > (1743) > (1743) 22 > (1743) G > (1743) 9 > (1743) MyriaScreenII > (1743) http://myriascreen.com/ > (1743) C(c1sccc1)(NNC(c1ccc(C(C)(C)C)cc1)=O)=O > (1743) N-{[4-(tert-butyl)phenyl]carbonylamino}-2-thienylcarboxamide > (1743) 4 > (1743) 4 > (1743) 2 > (1743) -4.21188735961914 > (1743) 3.42564606666565 > (1743) 2 > (1743) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.2100 -0.4000 0.0000 C 0 0 0 0 0 0 0.2600 0.4300 0.0000 N 0 0 0 0 0 0 1.2600 0.4300 0.0000 N 0 0 0 0 0 0 1.7800 1.3000 0.0000 C 0 0 0 0 0 0 1.2600 2.1700 0.0000 O 0 0 0 0 0 0 2.7600 1.3000 0.0000 C 0 0 0 0 0 0 3.2700 2.1400 0.0000 C 0 0 0 0 0 0 4.2600 2.1400 0.0000 C 0 0 0 0 0 0 4.7800 3.0200 0.0000 C 0 0 0 0 0 0 4.2800 3.8800 0.0000 C 0 0 0 0 0 0 3.2700 3.8700 0.0000 C 0 0 0 0 0 0 2.7600 3.0100 0.0000 C 0 0 0 0 0 0 0.2600 -1.2600 0.0000 O 0 0 0 0 0 0 -1.2400 -0.4100 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2700 0.0000 O 0 0 0 0 0 0 -2.7300 -1.2900 0.0000 C 0 0 0 0 0 0 -3.2500 -2.1400 0.0000 C 0 0 0 0 0 0 -4.2500 -2.1400 0.0000 C 0 0 0 0 0 0 -4.7400 -1.2700 0.0000 C 0 0 0 0 0 0 -4.2300 -0.3900 0.0000 C 0 0 0 0 0 0 -3.2300 -0.4100 0.0000 C 0 0 0 0 0 0 -4.7800 -2.9900 0.0000 C 0 0 0 0 0 0 -4.2900 -3.8800 0.0000 C 0 0 0 0 0 0 -3.2900 -3.8700 0.0000 C 0 0 0 0 0 0 -2.7600 -3.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 25 1 0 18 19 2 0 18 22 1 0 19 20 1 0 20 21 2 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (1744) ST040078 > (1744) C20H18N2O3 > (1744) 334.374603271484 > (1744) > (1744) 22 > (1744) H > (1744) 9 > (1744) MyriaScreenII > (1744) http://myriascreen.com/ > (1744) C(NNC(=O)Cc1ccccc1)(=O)COc1c2c(cccc2)ccc1 > (1744) 2-naphthyloxy-N-(2-phenylacetylamino)acetamide > (1744) 5 > (1744) 4 > (1744) 5 > (1744) -4.28506374359131 > (1744) 2.89289140701294 > (1744) 3 > (1744) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 4.5100 -1.2300 0.0000 S 0 0 0 0 0 0 3.5000 -1.2300 0.0000 C 0 0 0 0 0 0 3.0100 -2.0900 0.0000 C 0 0 0 0 0 0 2.0000 -2.0900 0.0000 C 0 0 0 0 0 0 1.5200 -1.2300 0.0000 C 0 0 0 0 0 0 0.5100 -1.2300 0.0000 N 0 0 0 0 0 0 0.0000 -0.3700 0.0000 C 0 0 0 0 0 0 0.5000 0.4900 0.0000 O 0 0 0 0 0 0 -0.9900 -0.3700 0.0000 C 0 0 0 0 0 0 -1.4800 0.4800 0.0000 O 0 0 0 0 0 0 -2.5000 0.4700 0.0000 C 0 0 0 0 0 0 -2.9900 1.3300 0.0000 C 0 0 0 0 0 0 -4.0000 1.3300 0.0000 C 0 0 0 0 0 0 -4.5100 0.4700 0.0000 C 0 0 0 0 0 0 -4.0000 -0.3700 0.0000 C 0 0 0 0 0 0 -2.9900 -0.3700 0.0000 C 0 0 0 0 0 0 -5.5100 0.4700 0.0000 Br 0 0 0 0 0 0 -2.5000 2.2200 0.0000 C 0 0 0 0 0 0 2.0000 -0.3500 0.0000 C 0 0 0 0 0 0 3.0100 -0.3500 0.0000 C 0 0 0 0 0 0 4.5100 -0.2200 0.0000 O 0 0 0 0 0 0 4.5100 -2.2200 0.0000 O 0 0 0 0 0 0 5.5100 -1.2300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 21 2 0 1 22 2 0 1 23 1 0 2 3 2 0 2 20 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 19 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 18 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 19 20 2 0 M END > (1745) ST040094 > (1745) C15H15BrN2O4S > (1745) 399.265167236328 > (1745) > (1745) 22 > (1745) A > (1745) 10 > (1745) MyriaScreenII > (1745) http://myriascreen.com/ > (1745) S(c1ccc(NC(=O)COc2c(cc(cc2)Br)C)cc1)(=O)(=O)N > (1745) 2-(4-bromo-2-methylphenoxy)-N-(4-sulfamoylphenyl)acetamide > (1745) 6 > (1745) 4 > (1745) 3 > (1745) -3.98037481307983 > (1745) 2.36322069168091 > (1745) 4 > (1745) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 2.5900 -0.2500 0.0000 C 0 0 0 0 0 0 1.7200 0.2500 0.0000 C 0 0 0 0 0 0 0.8600 -0.2500 0.0000 N 0 0 0 0 0 0 0.8600 -1.2600 0.0000 N 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -2.7600 0.0000 O 0 0 0 0 0 0 -0.8700 -1.2600 0.0000 C 0 0 0 0 0 0 -0.8600 -0.2500 0.0000 O 0 0 0 0 0 0 -1.7300 0.2600 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2400 0.0000 C 0 0 0 0 0 0 -3.4600 0.2600 0.0000 C 0 0 0 0 0 0 -3.4600 1.2600 0.0000 C 0 0 0 0 0 0 -2.6000 1.7600 0.0000 C 0 0 0 0 0 0 -1.7300 1.2600 0.0000 C 0 0 0 0 0 0 -2.6000 2.7600 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2400 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7400 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7400 0.0000 C 0 0 0 0 0 0 1.7200 1.2500 0.0000 O 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.7400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 19 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 16 17 1 0 16 18 1 0 20 21 1 0 M END > (1746) ST040098 > (1746) C16H22N2O3 > (1746) 290.362365722656 > (1746) > (1746) 22 > (1746) B > (1746) 10 > (1746) MyriaScreenII > (1746) http://myriascreen.com/ > (1746) C1(C(NNC(=O)COc2c(ccc(c2)C)C(C)C)=O)CC1 > (1746) N-(cyclopropylcarbonylamino)-2-[5-methyl-2-(methylethyl)phenoxy]acetamide > (1746) 5 > (1746) 4 > (1746) 6 > (1746) -3.8083815574646 > (1746) 2.25524473190308 > (1746) 3 > (1746) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -0.4800 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.3700 0.0000 N 0 0 0 0 0 0 1.0100 -0.3700 0.0000 N 0 0 0 0 0 0 1.4900 -1.2400 0.0000 C 0 0 0 0 0 0 0.9800 -2.1000 0.0000 O 0 0 0 0 0 0 2.5000 -1.2700 0.0000 C 0 0 0 0 0 0 2.9700 -2.1400 0.0000 C 0 0 0 0 0 0 3.9800 -2.1600 0.0000 C 0 0 0 0 0 0 4.4600 -3.0300 0.0000 C 0 0 0 0 0 0 5.4600 -3.0700 0.0000 C 0 0 0 0 0 0 6.0000 -2.2200 0.0000 C 0 0 0 0 0 0 5.5000 -1.3500 0.0000 C 0 0 0 0 0 0 4.5100 -1.3000 0.0000 C 0 0 0 0 0 0 0.0000 1.3500 0.0000 O 0 0 0 0 0 0 -1.4800 0.4900 0.0000 C 0 0 0 0 0 0 -1.9800 1.3500 0.0000 O 0 0 0 0 0 0 -2.9900 1.3300 0.0000 C 0 0 0 0 0 0 -3.4800 2.1900 0.0000 C 0 0 0 0 0 0 -4.4900 2.1900 0.0000 C 0 0 0 0 0 0 -4.9900 1.3300 0.0000 C 0 0 0 0 0 0 -4.4900 0.4700 0.0000 C 0 0 0 0 0 0 -3.4800 0.4700 0.0000 C 0 0 0 0 0 0 -6.0000 1.3300 0.0000 Br 0 0 0 0 0 0 -2.9900 3.0700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 15 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 24 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (1747) ST040101 > (1747) C18H19BrN2O3 > (1747) 391.264526367188 > (1747) > (1747) 22 > (1747) C > (1747) 10 > (1747) MyriaScreenII > (1747) http://myriascreen.com/ > (1747) C(NNC(=O)CCc1ccccc1)(=O)COc1c(cc(cc1)Br)C > (1747) N-[2-(4-bromo-2-methylphenoxy)acetylamino]-3-phenylpropanamide > (1747) 5 > (1747) 4 > (1747) 6 > (1747) -4.30425882339478 > (1747) 3.10019183158875 > (1747) 3 > (1747) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 1.6700 0.6000 0.0000 N 0 0 0 0 0 0 0.7700 1.0700 0.0000 C 0 0 0 0 0 0 -0.0600 0.5500 0.0000 C 0 0 0 0 0 0 -0.9400 1.0100 0.0000 O 0 0 0 0 0 0 -1.7900 0.4700 0.0000 C 0 0 0 0 0 0 -1.7600 -0.5100 0.0000 C 0 0 0 0 0 0 -2.6100 -1.0400 0.0000 C 0 0 0 0 0 0 -3.4900 -0.5900 0.0000 C 0 0 0 0 0 0 -3.5200 0.4200 0.0000 C 0 0 0 0 0 0 -2.6700 0.9500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.1100 0.0000 Br 0 0 0 0 0 0 -2.5600 -2.0600 0.0000 C 0 0 0 0 0 0 0.7300 2.0600 0.0000 O 0 0 0 0 0 0 2.5100 1.1300 0.0000 C 0 0 0 0 0 0 3.3900 0.6600 0.0000 C 0 0 0 0 0 0 3.4400 -0.3500 0.0000 C 0 0 0 0 0 0 2.6000 -0.8700 0.0000 C 0 0 0 0 0 0 1.7000 -0.4100 0.0000 C 0 0 0 0 0 0 4.3300 -0.8100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 18 1 0 2 3 1 0 2 13 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 7 12 1 0 8 9 2 0 8 11 1 0 9 10 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 19 1 0 17 18 1 0 M END > (1748) ST040119 > (1748) C15H20BrNO2 > (1748) 326.233337402344 > (1748) > (1748) 22 > (1748) D > (1748) 10 > (1748) MyriaScreenII > (1748) http://myriascreen.com/ > (1748) N1(C(COc2cc(C)c(cc2)Br)=O)CCC(CC1)C > (1748) 2-(4-bromo-3-methylphenoxy)-1-(4-methylpiperidyl)ethan-1-one > (1748) 3 > (1748) 4 > (1748) 3 > (1748) -4.77887630462646 > (1748) 4.89784336090088 > (1748) 2 > (1748) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -3.4900 0.2200 0.0000 N 0 0 0 0 0 0 -3.4800 -0.7800 0.0000 C 0 0 0 0 0 0 -2.6100 -1.2600 0.0000 N 0 0 0 0 0 0 -1.7500 -0.7500 0.0000 N 0 0 0 0 0 0 -0.8700 -1.2400 0.0000 C 0 0 0 0 0 0 -0.8600 -2.2400 0.0000 O 0 0 0 0 0 0 -0.0100 -0.7300 0.0000 C 0 0 0 0 0 0 0.8700 -1.2200 0.0000 O 0 0 0 0 0 0 1.7400 -0.7100 0.0000 C 0 0 0 0 0 0 1.7400 0.2900 0.0000 C 0 0 0 0 0 0 2.6000 0.7900 0.0000 C 0 0 0 0 0 0 3.4600 0.2900 0.0000 C 0 0 0 0 0 0 3.4600 -0.7100 0.0000 C 0 0 0 0 0 0 2.6000 -1.2100 0.0000 C 0 0 0 0 0 0 4.3400 0.8000 0.0000 C 0 0 0 0 0 0 -4.3400 -1.2800 0.0000 S 0 0 0 0 0 0 -2.6400 0.7300 0.0000 C 0 0 0 0 0 0 -1.7600 0.2400 0.0000 O 0 0 0 0 0 0 -2.6500 1.7300 0.0000 C 0 0 0 0 0 0 -1.8000 2.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 17 18 2 0 17 19 1 0 19 20 1 0 M END > (1749) ST040131 > (1749) C13H17N3O3S > (1749) 295.362396240234 > (1749) > (1749) 22 > (1749) E > (1749) 10 > (1749) MyriaScreenII > (1749) http://myriascreen.com/ > (1749) N(C(NNC(=O)COc1ccc(C)cc1)=S)C(=O)CC > (1749) N-({[2-(4-methylphenoxy)acetylamino]amino}thioxomethyl)propanamide > (1749) 6 > (1749) 4 > (1749) 4 > (1749) -3.02236461639404 > (1749) -9.69267930486239E-05 > (1749) 3 > (1749) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 3.2600 -0.4300 0.0000 C 0 0 0 0 0 0 2.7300 0.4100 0.0000 N 0 0 0 0 0 0 1.7300 0.4100 0.0000 N 0 0 0 0 0 0 1.2300 1.2900 0.0000 C 0 0 0 0 0 0 1.7400 2.1600 0.0000 O 0 0 0 0 0 0 0.2600 1.3300 0.0000 C 0 0 0 0 0 0 -0.2200 2.1900 0.0000 O 0 0 0 0 0 0 -1.2300 2.1900 0.0000 C 0 0 0 0 0 0 -1.7200 3.0500 0.0000 C 0 0 0 0 0 0 -2.7000 3.1000 0.0000 C 0 0 0 0 0 0 -3.2300 2.2200 0.0000 C 0 0 0 0 0 0 -2.7600 1.3800 0.0000 C 0 0 0 0 0 0 -1.7100 1.3700 0.0000 C 0 0 0 0 0 0 -4.2400 2.2600 0.0000 Br 0 0 0 0 0 0 -1.2200 3.9600 0.0000 C 0 0 0 0 0 0 2.7600 -1.3100 0.0000 C 0 0 0 0 0 0 1.7400 -1.3300 0.0000 C 0 0 0 0 0 0 1.2800 -2.2100 0.0000 C 0 0 0 0 0 0 1.8000 -3.0600 0.0000 C 0 0 0 0 0 0 2.7800 -3.0400 0.0000 C 0 0 0 0 0 0 3.2800 -2.1700 0.0000 C 0 0 0 0 0 0 1.3300 -3.9600 0.0000 F 0 0 0 0 0 0 4.2400 -0.4300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 23 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 15 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 M END > (1750) ST040169 > (1750) C16H14BrFN2O3 > (1750) 381.201232910156 > (1750) > (1750) 22 > (1750) F > (1750) 10 > (1750) MyriaScreenII > (1750) http://myriascreen.com/ > (1750) C(NNC(=O)COc1c(cc(cc1)Br)C)(c1ccc(cc1)F)=O > (1750) 2-(4-bromo-2-methylphenoxy)-N-[(4-fluorophenyl)carbonylamino]acetamide > (1750) 5 > (1750) 4 > (1750) 4 > (1750) -4.10544538497925 > (1750) 2.9717423915863 > (1750) 3 > (1750) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 2.5200 -1.7200 0.0000 C 0 0 0 0 0 0 2.0200 -0.8500 0.0000 N 0 0 0 0 0 0 1.0200 -0.8500 0.0000 N 0 0 0 0 0 0 0.5000 -0.0100 0.0000 C 0 0 0 0 0 0 -0.5100 0.0000 0.0000 C 0 0 0 0 0 0 -1.0300 0.8400 0.0000 C 0 0 0 0 0 0 -2.0100 0.8400 0.0000 C 0 0 0 0 0 0 -2.5500 1.6700 0.0000 C 0 0 0 0 0 0 -2.0600 2.5500 0.0000 C 0 0 0 0 0 0 -1.0700 2.5800 0.0000 C 0 0 0 0 0 0 -0.5500 1.7200 0.0000 C 0 0 0 0 0 0 -3.5300 1.6800 0.0000 C 0 0 0 0 0 0 -4.0400 0.7800 0.0000 C 0 0 0 0 0 0 -3.5300 -0.0500 0.0000 C 0 0 0 0 0 0 -2.5100 -0.0400 0.0000 C 0 0 0 0 0 0 0.9600 0.8800 0.0000 O 0 0 0 0 0 0 2.0300 -2.5800 0.0000 O 0 0 0 0 0 0 3.5300 -1.7200 0.0000 O 0 0 0 0 0 0 4.0400 -0.8500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 18 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 15 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 12 13 2 0 13 14 1 0 14 15 2 0 18 19 1 0 M END > (1751) ST040180 > (1751) C14H14N2O3 > (1751) 258.276824951172 > (1751) > (1751) 22 > (1751) G > (1751) 10 > (1751) MyriaScreenII > (1751) http://myriascreen.com/ > (1751) C(NNC(Cc1c2c(cccc2)ccc1)=O)(=O)OC > (1751) N-(methoxycarbonylamino)-2-naphthylacetamide > (1751) 5 > (1751) 4 > (1751) 4 > (1751) -3.34548664093018 > (1751) 1.18509411811829 > (1751) 3 > (1751) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 28 0 0 1 0 0 0 0 0999 V2000 -1.7900 1.2900 0.0000 C 0 0 0 0 0 0 -2.8000 1.1900 0.0000 C 0 0 1 0 0 0 -3.4500 1.1400 0.0000 H 0 0 0 0 0 0 -3.3700 2.0400 0.0000 C 0 0 1 0 0 0 -3.7100 2.5900 0.0000 H 0 0 0 0 0 0 -2.9200 2.9200 0.0000 C 0 0 0 0 0 0 -1.9200 2.9700 0.0000 O 0 0 0 0 0 0 -3.4600 3.7500 0.0000 O 0 0 0 0 0 0 -4.3600 1.9500 0.0000 C 0 0 0 0 0 0 -4.8000 1.0700 0.0000 C 0 0 0 0 0 0 -4.2300 0.2300 0.0000 C 0 0 0 0 0 0 -3.2200 0.2900 0.0000 C 0 0 0 0 0 0 -1.2200 0.5000 0.0000 N 0 0 0 0 0 0 -0.2100 0.5000 0.0000 N 0 0 0 0 0 0 0.2900 -0.3800 0.0000 C 0 0 0 0 0 0 -0.2200 -1.2200 0.0000 O 0 0 0 0 0 0 1.2800 -0.3700 0.0000 C 0 0 0 0 0 0 1.7800 -1.2700 0.0000 O 0 0 0 0 0 0 2.8000 -1.2700 0.0000 C 0 0 0 0 0 0 3.3300 -0.4100 0.0000 C 0 0 0 0 0 0 2.8500 0.4900 0.0000 O 0 0 0 0 0 0 1.8600 0.5400 0.0000 C 0 0 0 0 0 0 4.3200 -0.4600 0.0000 C 0 0 0 0 0 0 4.7900 -1.3300 0.0000 C 0 0 0 0 0 0 4.2800 -2.1800 0.0000 C 0 0 0 0 0 0 3.2800 -2.1500 0.0000 C 0 0 0 0 0 0 -1.4000 2.1800 0.0000 O 0 0 0 0 0 0 2 1 1 0 1 13 1 0 1 27 2 0 2 3 1 1 2 4 1 0 2 12 1 0 4 5 1 1 4 6 1 0 4 9 1 0 6 7 2 0 6 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 26 2 0 20 21 1 0 20 23 2 0 21 22 1 0 23 24 1 0 24 25 2 0 25 26 1 0 M END > (1752) ST040206 > (1752) C17H22N2O6 > (1752) 350.371551513672 > (1752) > (1752) 22 > (1752) H > (1752) 10 > (1752) MyriaScreenII > (1752) http://myriascreen.com/ > (1752) C([C@H]1[C@@H](C(=O)O)CCCC1)(NNC(=O)COc1c(OC)cccc1)=O > (1752) (1S,2R)-2-{N-[2-(2-methoxyphenoxy)acetylamino]carbamoyl}cyclohexanecarboxylic acid > (1752) 8 > (1752) 4 > (1752) 6 > (1752) -3.3039219379425 > (1752) 0.499592632055283 > (1752) 6 > (1752) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.5100 -0.8600 0.0000 O 0 0 0 0 0 0 -1.0100 0.0000 0.0000 C 0 0 0 0 0 0 -1.5100 0.8700 0.0000 O 0 0 0 0 0 0 -0.0100 0.0100 0.0000 C 0 0 0 0 0 0 0.4900 0.8500 0.0000 O 0 0 0 0 0 0 1.5000 0.8600 0.0000 C 0 0 0 0 0 0 2.0000 1.7400 0.0000 C 0 0 0 0 0 0 3.0100 1.7400 0.0000 C 0 0 0 0 0 0 3.5000 0.8700 0.0000 C 0 0 0 0 0 0 3.0100 0.0100 0.0000 C 0 0 0 0 0 0 2.0000 0.0100 0.0000 C 0 0 0 0 0 0 4.5100 0.8400 0.0000 C 0 0 0 0 0 0 -2.5100 -0.8600 0.0000 C 0 0 0 0 0 0 -3.0200 -0.0100 0.0000 C 0 0 0 0 0 0 -2.5500 0.8900 0.0000 Cl 0 0 0 0 0 0 -4.0100 -0.0200 0.0000 C 0 0 0 0 0 0 -4.5100 -0.8900 0.0000 C 0 0 0 0 0 0 -4.0000 -1.7400 0.0000 C 0 0 0 0 0 0 -2.9900 -1.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 2 0 13 19 1 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (1753) ST040211 > (1753) C15H13ClO3 > (1753) 276.719116210938 > (1753) > (1753) 22 > (1753) A > (1753) 11 > (1753) MyriaScreenII > (1753) http://myriascreen.com/ > (1753) O(C(=O)COc1ccc(cc1)C)c1c(Cl)cccc1 > (1753) 2-chlorophenyl 2-(4-methylphenoxy)acetate > (1753) 3 > (1753) 4 > (1753) 4 > (1753) -4.68103837966919 > (1753) 4.96823787689209 > (1753) 3 > (1753) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 3.2500 0.8900 0.0000 C 0 0 0 0 0 0 2.2500 0.8900 0.0000 N 0 0 0 0 0 0 1.7400 0.0700 0.0000 C 0 0 0 0 0 0 2.2300 -0.8300 0.0000 O 0 0 0 0 0 0 0.7400 0.0700 0.0000 C 0 0 0 0 0 0 0.2000 -0.7800 0.0000 O 0 0 0 0 0 0 -0.8100 -0.7600 0.0000 C 0 0 0 0 0 0 -1.3100 -1.6200 0.0000 C 0 0 0 0 0 0 -2.3000 -1.5900 0.0000 C 0 0 0 0 0 0 -2.7900 -0.7100 0.0000 C 0 0 0 0 0 0 -3.7900 -0.7100 0.0000 C 0 0 0 0 0 0 -4.8100 -0.6900 0.0000 C 0 0 0 0 0 0 -3.7600 0.2900 0.0000 C 0 0 0 0 0 0 -3.8300 -1.7100 0.0000 C 0 0 0 0 0 0 -2.2600 0.1200 0.0000 C 0 0 0 0 0 0 -1.2700 0.1000 0.0000 C 0 0 0 0 0 0 3.8500 0.0900 0.0000 N 0 0 0 0 0 0 4.8100 0.3900 0.0000 C 0 0 0 0 0 0 4.8100 1.3900 0.0000 C 0 0 0 0 0 0 3.8500 1.7100 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 20 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 2 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 1 0 11 13 1 0 11 14 1 0 15 16 1 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (1754) ST040222 > (1754) C15H18N2O2S > (1754) 290.386199951172 > (1754) > (1754) 22 > (1754) B > (1754) 11 > (1754) MyriaScreenII > (1754) http://myriascreen.com/ > (1754) c1(NC(=O)COc2ccc(C(C)(C)C)cc2)nccs1 > (1754) 2-[4-(tert-butyl)phenoxy]-N-(1,3-thiazol-2-yl)acetamide > (1754) 4 > (1754) 4 > (1754) 2 > (1754) -4.2800760269165 > (1754) 3.36965847015381 > (1754) 2 > (1754) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4400 1.4900 0.0000 C 0 0 0 0 0 0 -1.3100 1.9900 0.0000 C 0 0 0 0 0 0 -2.1700 1.4900 0.0000 C 0 0 0 0 0 0 -2.1700 0.4900 0.0000 C 0 0 0 0 0 0 -1.3100 -0.0100 0.0000 C 0 0 0 0 0 0 -0.4400 0.4900 0.0000 C 0 0 0 0 0 0 -3.0300 -0.0100 0.0000 C 0 0 0 0 0 0 0.4300 3.0000 0.0000 O 0 0 0 0 0 0 1.3100 1.5000 0.0000 N 0 0 0 0 0 0 1.3100 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0100 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 2.1700 -3.0000 0.0000 C 0 0 0 0 0 0 1.3100 -2.5000 0.0000 C 0 0 0 0 0 0 1.3100 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (1755) ST040253 > (1755) C16H21NO > (1755) 243.348876953125 > (1755) > (1755) 22 > (1755) C > (1755) 11 > (1755) MyriaScreenII > (1755) http://myriascreen.com/ > (1755) C(c1ccc(C)cc1)(=O)NCCC1=CCCCC1 > (1755) N-(2-cyclohex-1-enylethyl)(4-methylphenyl)carboxamide > (1755) 2 > (1755) 4 > (1755) 3 > (1755) -4.65403747558594 > (1755) 5.04113101959229 > (1755) 1 > (1755) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.4300 1.9900 0.0000 C 0 0 0 0 0 0 -0.4400 1.4800 0.0000 C 0 0 0 0 0 0 -1.3100 1.9800 0.0000 C 0 0 0 0 0 0 -2.1700 1.4800 0.0000 C 0 0 0 0 0 0 -2.1700 0.4800 0.0000 C 0 0 0 0 0 0 -1.3100 -0.0200 0.0000 C 0 0 0 0 0 0 -0.4400 0.4800 0.0000 C 0 0 0 0 0 0 -3.0400 -0.0300 0.0000 Cl 0 0 0 0 0 0 0.4200 2.9900 0.0000 O 0 0 0 0 0 0 1.3000 1.4900 0.0000 N 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 2.1800 -1.0000 0.0000 C 0 0 0 0 0 0 1.3100 -1.4900 0.0000 C 0 0 0 0 0 0 1.3100 -2.4900 0.0000 C 0 0 0 0 0 0 2.1800 -2.9900 0.0000 C 0 0 0 0 0 0 3.0400 -2.4900 0.0000 C 0 0 0 0 0 0 3.0400 -1.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (1756) ST040257 > (1756) C15H18ClNO > (1756) 263.766754150391 > (1756) > (1756) 22 > (1756) D > (1756) 11 > (1756) MyriaScreenII > (1756) http://myriascreen.com/ > (1756) C(c1ccc(Cl)cc1)(=O)NCCC1=CCCCC1 > (1756) (4-chlorophenyl)-N-(2-cyclohex-1-enylethyl)carboxamide > (1756) 2 > (1756) 4 > (1756) 3 > (1756) -4.63366746902466 > (1756) 4.97152996063232 > (1756) 1 > (1756) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.4400 -1.0200 0.0000 C 0 0 0 0 0 0 0.4400 -1.5300 0.0000 N 0 0 0 0 0 0 1.3200 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.0100 0.0000 C 0 0 0 0 0 0 3.9000 0.5100 0.0000 C 0 0 0 0 0 0 4.7600 0.0300 0.0000 O 0 0 0 0 0 0 3.9000 1.5300 0.0000 C 0 0 0 0 0 0 2.1700 0.4900 0.0000 C 0 0 0 0 0 0 1.3200 0.0100 0.0000 C 0 0 0 0 0 0 -1.3100 -1.5300 0.0000 N 0 0 0 0 0 0 -2.1700 -1.0200 0.0000 C 0 0 0 0 0 0 -2.1700 -0.0100 0.0000 C 0 0 0 0 0 0 -3.0300 0.4700 0.0000 C 0 0 0 0 0 0 -3.8800 -0.0100 0.0000 C 0 0 0 0 0 0 -4.7600 0.4900 0.0000 Cl 0 0 0 0 0 0 -3.8800 -1.0200 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5300 0.0000 C 0 0 0 0 0 0 -0.4400 -0.0100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 20 2 0 2 3 1 0 3 4 2 0 3 11 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 2 0 7 9 1 0 10 11 2 0 12 13 1 0 13 14 1 0 13 19 2 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 M END > (1757) ST040280 > (1757) C15H13ClN2O2 > (1757) 288.733184814453 > (1757) > (1757) 22 > (1757) E > (1757) 11 > (1757) MyriaScreenII > (1757) http://myriascreen.com/ > (1757) C(Nc1ccc(C(=O)C)cc1)(Nc1ccc(cc1)Cl)=O > (1757) N-(4-acetylphenyl)[(4-chlorophenyl)amino]carboxamide > (1757) 4 > (1757) 4 > (1757) 0 > (1757) -4.30639600753784 > (1757) 3.96546697616577 > (1757) 2 > (1757) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.4400 -1.0200 0.0000 C 0 0 0 0 0 0 -1.3100 -1.5300 0.0000 N 0 0 0 0 0 0 -2.1700 -1.0200 0.0000 C 0 0 0 0 0 0 -2.1700 -0.0100 0.0000 C 0 0 0 0 0 0 -3.0300 0.4700 0.0000 C 0 0 0 0 0 0 -3.8800 -0.0100 0.0000 C 0 0 0 0 0 0 -4.7600 0.4900 0.0000 Cl 0 0 0 0 0 0 -3.8800 -1.0200 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5300 0.0000 C 0 0 0 0 0 0 0.4400 -1.5300 0.0000 O 0 0 0 0 0 0 1.3200 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.0100 0.0000 C 0 0 0 0 0 0 3.9000 0.5100 0.0000 C 0 0 0 0 0 0 3.9000 1.5300 0.0000 O 0 0 0 0 0 0 4.7600 0.0300 0.0000 C 0 0 0 0 0 0 2.1700 0.4900 0.0000 C 0 0 0 0 0 0 1.3200 0.0100 0.0000 C 0 0 0 0 0 0 -0.4400 -0.0100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 20 2 0 2 3 1 0 3 4 1 0 3 9 2 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 10 11 1 0 11 12 2 0 11 19 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 18 1 0 15 16 2 0 15 17 1 0 18 19 2 0 M END > (1758) ST040285 > (1758) C15H12ClNO3 > (1758) 289.717926025391 > (1758) > (1758) 22 > (1758) F > (1758) 11 > (1758) MyriaScreenII > (1758) http://myriascreen.com/ > (1758) C(Nc1ccc(cc1)Cl)(Oc1ccc(C(=O)C)cc1)=O > (1758) (4-acetylphenoxy)-N-(4-chlorophenyl)carboxamide > (1758) 4 > (1758) 4 > (1758) 1 > (1758) -4.28587627410889 > (1758) 3.61484742164612 > (1758) 3 > (1758) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 31 0 0 0 0 0 0 0 0999 V2000 -4.7200 0.2800 0.0000 C 0 0 0 0 0 0 -3.8500 -0.1600 0.0000 N 0 0 0 0 0 0 -2.9600 0.3000 0.0000 N 0 0 0 0 0 0 -2.0700 -0.2200 0.0000 C 0 0 0 0 0 0 -2.1100 -1.2200 0.0000 O 0 0 0 0 0 0 -1.2100 0.2600 0.0000 C 0 0 0 0 0 0 -0.3800 -0.2200 0.0000 C 0 0 0 0 0 0 0.4800 0.2600 0.0000 C 0 0 0 0 0 0 1.3600 -0.2600 0.0000 C 0 0 0 0 0 0 2.2500 0.2400 0.0000 C 0 0 0 0 0 0 3.0700 -0.2400 0.0000 N 0 0 0 0 0 0 3.9500 0.2400 0.0000 N 0 0 0 0 0 0 4.8400 -0.2900 0.0000 C 0 0 0 0 0 0 5.7000 0.1800 0.0000 C 0 0 0 0 0 0 6.5300 -0.2900 0.0000 C 0 0 0 0 0 0 7.4300 0.1800 0.0000 C 0 0 0 0 0 0 8.2900 -0.2900 0.0000 Cl 0 0 0 0 0 0 7.4500 1.1800 0.0000 C 0 0 0 0 0 0 6.5900 1.6800 0.0000 C 0 0 0 0 0 0 5.7400 1.1800 0.0000 C 0 0 0 0 0 0 4.8000 -1.2900 0.0000 O 0 0 0 0 0 0 2.2100 1.2800 0.0000 O 0 0 0 0 0 0 -5.6600 -0.1800 0.0000 C 0 0 0 0 0 0 -6.4900 0.2800 0.0000 C 0 0 0 0 0 0 -7.3600 -0.1800 0.0000 C 0 0 0 0 0 0 -8.2900 0.2800 0.0000 Cl 0 0 0 0 0 0 -7.3900 -1.1400 0.0000 C 0 0 0 0 0 0 -6.5200 -1.6800 0.0000 C 0 0 0 0 0 0 -5.6600 -1.2400 0.0000 C 0 0 0 0 0 0 -4.7000 1.3300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 30 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 22 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 21 2 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 23 24 1 0 23 29 2 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 29 1 0 M END > (1759) ST040326 > (1759) C20H20Cl2N4O4 > (1759) 451.308746337891 > (1759) > (1759) 22 > (1759) G > (1759) 11 > (1759) MyriaScreenII > (1759) http://myriascreen.com/ > (1759) C(NNC(=O)CCCCC(NNC(c1cc(Cl)ccc1)=O)=O)(c1cc(Cl)ccc1)=O > (1759) N-[(3-chlorophenyl)carbonylamino]-N'-[(3-chlorophenyl)carbonylamino]hexane-1,6 -diamide > (1759) 8 > (1759) 4 > (1759) 9 > (1759) -3.90578246116638 > (1759) 1.30705666542053 > (1759) 4 > (1759) 4 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 2.7700 -1.0200 0.0000 S 0 0 0 0 0 0 3.7400 -1.2600 0.0000 N 0 0 0 0 0 0 4.4200 -0.4800 0.0000 C 0 0 0 0 0 0 5.4200 -0.4800 0.0000 N 0 0 0 0 0 0 5.7400 0.4500 0.0000 O 0 0 0 0 0 0 4.9400 1.0300 0.0000 C 0 0 0 0 0 0 4.1100 0.4500 0.0000 C 0 0 0 0 0 0 4.9400 2.0300 0.0000 C 0 0 0 0 0 0 1.7600 -0.7900 0.0000 C 0 0 0 0 0 0 1.0400 -1.4900 0.0000 C 0 0 0 0 0 0 0.0900 -1.2600 0.0000 C 0 0 0 0 0 0 -0.1700 -0.2900 0.0000 C 0 0 0 0 0 0 -1.1600 -0.0200 0.0000 N 0 0 0 0 0 0 -1.8700 -0.7500 0.0000 C 0 0 0 0 0 0 -2.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -3.0600 0.4500 0.0000 C 0 0 0 0 0 0 -4.0100 0.7200 0.0000 C 0 0 0 0 0 0 -4.7300 0.0300 0.0000 C 0 0 0 0 0 0 -4.4500 -0.9400 0.0000 C 0 0 0 0 0 0 -3.5200 -1.1800 0.0000 C 0 0 0 0 0 0 -5.7400 0.2500 0.0000 F 0 0 0 0 0 0 -1.6100 -1.6800 0.0000 O 0 0 0 0 0 0 0.5500 0.4100 0.0000 C 0 0 0 0 0 0 1.5000 0.1800 0.0000 C 0 0 0 0 0 0 2.9700 -0.0200 0.0000 O 0 0 0 0 0 0 2.5400 -2.0300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 25 2 0 1 26 2 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 9 10 2 0 9 24 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 23 1 0 13 14 1 0 14 15 1 0 14 22 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 23 24 2 0 M END > (1760) ST040358 > (1760) C17H14FN3O4S > (1760) 375.38037109375 > (1760) > (1760) 22 > (1760) H > (1760) 11 > (1760) MyriaScreenII > (1760) http://myriascreen.com/ > (1760) S(Nc1noc(c1)C)(c1ccc(NC(c2ccc(cc2)F)=O)cc1)(=O)=O > (1760) (4-fluorophenyl)-N-(4-{[(5-methylisoxazol-3-yl)amino]sulfonyl}phenyl)carboxami de > (1760) 7 > (1760) 4 > (1760) 0 > (1760) -4.282555103302 > (1760) 2.91296863555908 > (1760) 4 > (1760) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.5800 1.9400 0.0000 O 0 0 0 0 0 0 -1.6900 1.9400 0.0000 C 0 0 0 0 0 0 -1.6900 0.9300 0.0000 C 0 0 0 0 0 0 -2.5900 0.4100 0.0000 O 0 0 0 0 0 0 -3.5800 0.9900 0.0000 C 0 0 0 0 0 0 -0.8100 0.4300 0.0000 C 0 0 0 0 0 0 0.0600 0.9300 0.0000 C 0 0 0 0 0 0 0.0600 1.9400 0.0000 C 0 0 0 0 0 0 -0.8100 2.4500 0.0000 C 0 0 0 0 0 0 0.7400 2.3400 0.0000 O 0 0 0 0 0 0 1.6100 1.8400 0.0000 C 0 0 0 0 0 0 2.5000 2.3400 0.0000 C 0 0 0 0 0 0 3.2800 1.8600 0.0000 O 0 0 0 0 0 0 3.0700 3.2500 0.0000 C 0 0 0 0 0 0 0.7400 0.5400 0.0000 C 0 0 0 0 0 0 0.7400 -0.1100 0.0000 C 0 0 0 0 0 0 1.6100 -0.6200 0.0000 C 0 0 0 0 0 0 1.6100 -1.6200 0.0000 C 0 0 0 0 0 0 0.7400 -2.1300 0.0000 C 0 0 0 0 0 0 -0.1300 -1.6200 0.0000 C 0 0 0 0 0 0 -0.1300 -0.6200 0.0000 C 0 0 0 0 0 0 0.7400 -2.7500 0.0000 O 0 0 0 0 0 0 1.6100 -3.2500 0.0000 C 0 0 0 0 0 0 1.6100 1.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 9 1 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 2 0 7 8 1 0 7 15 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 15 16 1 0 15 24 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 22 23 1 0 M END > (1761) R171999 > (1761) C19H20O5 > (1761) 328.364807128906 > (1761) > (1761) 23 > (1761) A > (1761) 2 > (1761) MyriaScreenII > (1761) http://myriascreen.com/ > (1761) O1c2c(OC1)cc(c(c2)OCC(=O)C)C(c1ccc(cc1)OC)C > (1761) 1-{6-[(4-methoxyphenyl)ethyl]-2H-benzo[d]1,3-dioxolen-5-yloxy}acetone > (1761) 5 > (1761) 4 > (1761) 4 > (1761) -4.59007453918457 > (1761) 3.73914837837219 > (1761) 5 > (1761) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.6200 0.0000 O 0 0 0 0 0 0 -1.2500 -0.1200 0.0000 C 0 0 0 0 0 0 -2.1200 -0.6100 0.0000 C 0 0 0 0 0 0 -2.1200 -1.6100 0.0000 C 0 0 0 0 0 0 -2.9800 -2.1100 0.0000 C 0 0 0 0 0 0 -3.8500 -1.6100 0.0000 C 0 0 0 0 0 0 -3.8500 -0.6100 0.0000 C 0 0 0 0 0 0 -2.9800 -0.1200 0.0000 C 0 0 0 0 0 0 -1.2500 -2.1100 0.0000 C 0 0 0 0 0 0 -0.3900 -1.6100 0.0000 C 0 0 0 0 0 0 -0.3900 -0.6100 0.0000 C 0 0 0 0 0 0 0.3700 -0.1800 0.0000 C 0 0 0 0 0 0 1.4800 -0.8200 0.0000 S 0 0 0 0 0 0 2.3500 -0.3200 0.0000 C 0 0 0 0 0 0 2.3500 0.6200 0.0000 C 0 0 0 0 0 0 0.3700 0.6200 0.0000 C 0 0 0 0 0 0 -0.1300 1.1200 0.0000 N 0 0 0 0 0 0 0.8600 1.1200 0.0000 O 0 0 0 0 0 0 -0.1300 2.1100 0.0000 O 0 0 0 0 0 0 2.9900 -0.6900 0.0000 N 0 0 0 0 0 0 3.8500 -0.2000 0.0000 O 0 0 0 0 0 0 2.9900 -1.6800 0.0000 O 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 11 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 2 0 20 21 1 0 20 22 2 0 M CHG 4 17 1 18 -1 20 1 21 -1 M END > (1762) R172006 > (1762) C14H10N2O5S > (1762) 318.309875488281 > (1762) > (1762) 23 > (1762) B > (1762) 2 > (1762) MyriaScreenII > (1762) http://myriascreen.com/ > (1762) O=C1c2c(cccc2)CCC1c1sc(cc1[N+]([O-])=O)[N+]([O-])=O > (1762) 2-(3,5-dinitro-2-thienyl)-2,3,4-trihydronaphthalen-1-one > (1762) 7 > (1762) 4 > (1762) 1 > (1762) -4.29188871383667 > (1762) 3.48696303367615 > (1762) 5 > (1762) 0 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -4.0600 1.9700 0.0000 O 0 0 0 0 0 0 -2.0800 1.9700 0.0000 C 0 0 0 0 0 0 -2.0800 0.9700 0.0000 C 0 0 0 0 0 0 -3.1300 0.5600 0.0000 O 0 0 0 0 0 0 -4.0600 1.0900 0.0000 C 0 0 0 0 0 0 -1.2100 0.4800 0.0000 C 0 0 0 0 0 0 -0.3500 0.9700 0.0000 C 0 0 0 0 0 0 -0.3500 1.9700 0.0000 C 0 0 0 0 0 0 0.5100 2.4700 0.0000 O 0 0 0 0 0 0 1.3700 1.9700 0.0000 C 0 0 0 0 0 0 2.1300 2.4100 0.0000 N 0 0 0 0 0 0 2.1300 3.2200 0.0000 C 0 0 0 0 0 0 4.0600 3.2200 0.0000 C 0 0 0 0 0 0 4.0600 2.3200 0.0000 C 0 0 0 0 0 0 3.1700 1.8000 0.0000 C 0 0 0 0 0 0 1.3700 0.9700 0.0000 C 0 0 0 0 0 0 0.5100 0.4800 0.0000 C 0 0 0 0 0 0 0.5100 -0.0900 0.0000 C 0 0 0 0 0 0 -0.3500 -0.5800 0.0000 C 0 0 0 0 0 0 -0.3500 -1.5800 0.0000 C 0 0 0 0 0 0 0.5100 -2.0800 0.0000 C 0 0 0 0 0 0 1.3700 -1.5800 0.0000 C 0 0 0 0 0 0 1.3700 -0.5800 0.0000 C 0 0 0 0 0 0 2.0600 -1.9800 0.0000 O 0 0 0 0 0 0 2.9300 -1.4800 0.0000 C 0 0 0 0 0 0 0.5100 -2.7200 0.0000 O 0 0 0 0 0 0 1.3800 -3.2200 0.0000 C 0 0 0 0 0 0 -1.0000 -1.9500 0.0000 O 0 0 0 0 0 0 -1.8600 -1.4500 0.0000 C 0 0 0 0 0 0 2.0200 0.6000 0.0000 C 0 0 0 0 0 0 2.0400 1.5900 0.0000 C 0 0 0 0 0 0 -1.2100 2.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 32 1 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 2 0 7 8 1 0 7 17 1 0 8 9 1 0 8 32 2 0 9 10 1 0 10 11 1 0 10 16 1 0 10 31 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 30 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 20 28 1 0 21 22 2 0 21 26 1 0 22 23 1 0 22 24 1 0 24 25 1 0 26 27 1 0 28 29 1 0 M END > (1763) R172138 > (1763) C25H31NO6 > (1763) 441.524291992188 > (1763) > (1763) 23 > (1763) C > (1763) 2 > (1763) MyriaScreenII > (1763) http://myriascreen.com/ > (1763) O1c2c(OC1)cc1c(OC(N3CCCC3)(C(C1c1cc(c(c(c1)OC)OC)OC)C)C)c2 > (1763) 5-(6,7-dimethyl-6-pyrrolidinyl(2H-1,3-dioxoleno[4,5-g]chroman-8-yl))-1,2,3-tri methoxybenzene > (1763) 7 > (1763) 4 > (1763) 2 > (1763) -5.56297779083252 > (1763) 5.24125146865845 > (1763) 6 > (1763) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -4.0700 1.4200 0.0000 F 0 0 0 0 0 0 -3.2400 0.9400 0.0000 C 0 0 0 0 0 0 -3.2400 -0.1200 0.0000 C 0 0 0 0 0 0 -2.3200 -0.6500 0.0000 C 0 0 0 0 0 0 -1.4100 -0.1200 0.0000 C 0 0 0 0 0 0 -1.4100 0.9400 0.0000 C 0 0 0 0 0 0 -2.3200 1.4600 0.0000 C 0 0 0 0 0 0 -0.7300 -0.5100 0.0000 N 0 0 0 0 0 0 0.3600 -0.5100 0.0000 S 0 0 0 0 0 0 0.3600 -1.4600 0.0000 O 0 0 0 0 0 0 0.3600 0.4500 0.0000 O 0 0 0 0 0 0 1.1800 -0.5100 0.0000 C 0 0 0 0 0 0 1.7100 0.4000 0.0000 C 0 0 0 0 0 0 2.7600 0.4000 0.0000 C 0 0 0 0 0 0 3.2900 -0.5100 0.0000 C 0 0 0 0 0 0 2.7600 -1.4200 0.0000 C 0 0 0 0 0 0 1.7100 -1.4200 0.0000 C 0 0 0 0 0 0 4.0700 -0.5100 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (1764) R175323 > (1764) C13H12FNO2S > (1764) 265.308227539063 > (1764) > (1764) 23 > (1764) D > (1764) 2 > (1764) MyriaScreenII > (1764) http://myriascreen.com/ > (1764) Fc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C > (1764) (4-fluorophenyl)[(4-methylphenyl)sulfonyl]amine > (1764) 3 > (1764) 4 > (1764) 0 > (1764) -4.20789289474487 > (1764) 3.78746199607849 > (1764) 2 > (1764) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 0.0000 1.3800 0.0000 O 0 0 0 0 0 0 0.0000 0.6600 0.0000 C 0 0 0 0 0 0 -0.8800 0.1500 0.0000 C 0 0 0 0 0 0 -0.8800 -0.8700 0.0000 C 0 0 0 0 0 0 -1.7600 -1.3800 0.0000 C 0 0 0 0 0 0 -2.6400 -0.8700 0.0000 C 0 0 0 0 0 0 -2.6400 0.1500 0.0000 C 0 0 0 0 0 0 -1.7600 0.6600 0.0000 C 0 0 0 0 0 0 0.0000 -1.3800 0.0000 C 0 0 0 0 0 0 0.8800 -0.8700 0.0000 C 0 0 0 0 0 0 0.8800 0.1500 0.0000 C 0 0 0 0 0 0 1.7600 0.6600 0.0000 C 0 0 0 0 0 0 2.6400 0.1500 0.0000 N 0 0 0 0 0 0 2.6400 -0.8700 0.0000 C 0 0 0 0 0 0 1.7600 -1.3800 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 11 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (1765) R179906 > (1765) C13H13NO > (1765) 199.252365112305 > (1765) > (1765) 23 > (1765) E > (1765) 2 > (1765) MyriaScreenII > (1765) http://myriascreen.com/ > (1765) O=C1c2c(cccc2)CC2C1=CNCC2 > (1765) 2,3,4,5,4a-pentahydrobenzo[g]isoquinolin-10-one > (1765) 2 > (1765) 4 > (1765) 0 > (1765) -3.67914962768555 > (1765) 2.72853469848633 > (1765) 1 > (1765) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 1 0 0 0 0 0999 V2000 1.6400 2.0700 0.0000 C 0 0 0 0 0 0 1.6400 0.9300 0.0000 C 0 0 0 0 0 0 0.7100 0.4000 0.0000 C 0 0 0 0 0 0 -0.1200 0.8700 0.0000 C 0 0 0 0 0 0 -0.9400 0.4000 0.0000 C 0 0 0 0 0 0 -0.9400 -0.5500 0.0000 C 0 0 0 0 0 0 -1.7600 -1.0300 0.0000 C 0 0 0 0 0 0 -1.7600 -1.9800 0.0000 C 0 0 1 0 0 0 -1.7600 -2.9400 0.0000 H 0 0 0 0 0 0 -0.9400 -2.4500 0.0000 C 0 0 0 0 0 0 -0.1100 -1.9800 0.0000 C 0 0 0 0 0 0 -0.1200 -1.0300 0.0000 C 0 0 0 0 0 0 0.7100 -0.5500 0.0000 C 0 0 0 0 0 0 2.7700 -0.5500 0.0000 C 0 0 0 0 0 0 2.7700 0.2900 0.0000 C 0 0 0 0 0 0 3.0200 0.9900 0.0000 O 0 0 0 0 0 0 -2.5800 -2.4500 0.0000 C 0 0 0 0 0 0 -3.4100 -1.9800 0.0000 C 0 0 0 0 0 0 -3.4100 -1.0300 0.0000 C 0 0 0 0 0 0 -2.5800 -0.5500 0.0000 C 0 0 0 0 0 0 -1.7600 -0.2000 0.0000 C 0 0 0 0 0 0 0.7100 1.2400 0.0000 C 0 0 0 0 0 0 2.5000 2.0700 0.0000 C 0 0 0 0 0 0 0.5900 2.0700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 13 1 0 3 22 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 12 1 0 8 7 1 0 7 20 1 0 7 21 1 0 8 9 1 6 8 10 1 0 8 17 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (1766) R195731 > (1766) C21H36O2 > (1766) 320.515625 > (1766) > (1766) 23 > (1766) F > (1766) 2 > (1766) MyriaScreenII > (1766) http://myriascreen.com/ > (1766) C1C2C(C3([C@@H](C1)CCCC3)C)CCC1(C2CC(C1C(C)O)O)C > (1766) (7R)-14-(hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadeca n-13-ol > (1766) 2 > (1766) 3 > (1766) 3 > (1766) -5.58457326889038 > (1766) 6.98308134078979 > (1766) 2 > (1766) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 36 0 0 1 0 0 0 0 0999 V2000 1.8600 0.4600 0.0000 O 0 0 0 0 0 0 1.1200 0.0300 0.0000 C 0 0 0 0 0 0 1.1200 -0.9000 0.0000 C 0 0 0 0 0 0 -0.9200 -0.9000 0.0000 C 0 0 0 0 0 0 -1.7200 -1.3500 0.0000 C 0 0 0 0 0 0 -2.5200 -0.9000 0.0000 C 0 0 0 0 0 0 -3.3100 -1.3600 0.0000 C 0 0 0 0 0 0 -3.3100 -2.2800 0.0000 C 0 0 1 0 0 0 -3.3100 -3.2000 0.0000 H 0 0 0 0 0 0 -2.5200 -2.7400 0.0000 C 0 0 0 0 0 0 -1.7100 -2.2700 0.0000 C 0 0 0 0 0 0 -4.1000 -2.7400 0.0000 C 0 0 0 0 0 0 -4.9000 -2.2700 0.0000 C 0 0 0 0 0 0 -4.9000 -1.3600 0.0000 C 0 0 0 0 0 0 -4.1000 -0.9000 0.0000 C 0 0 0 0 0 0 -3.3100 -0.5800 0.0000 C 0 0 0 0 0 0 -2.5200 0.0200 0.0000 C 0 0 0 0 0 0 -1.7200 0.4800 0.0000 C 0 0 0 0 0 0 -0.9200 0.0200 0.0000 C 0 0 0 0 0 0 0.1100 0.6200 0.0000 C 0 0 0 0 0 0 0.1100 1.3200 0.0000 C 0 0 1 0 0 0 0.0200 1.9600 0.0000 H 0 0 0 0 0 0 1.8600 1.3200 0.0000 C 0 0 2 0 0 0 2.7000 2.1300 0.0000 O 0 0 0 0 0 0 3.4000 1.3600 0.0000 C 0 0 0 0 0 0 4.6200 1.4600 0.0000 C 0 0 0 0 0 0 3.3600 0.6000 0.0000 C 0 0 0 0 0 0 2.8200 1.3900 0.0000 C 0 0 0 0 0 0 5.0200 0.8700 0.0000 C 0 0 0 0 0 0 -0.0600 2.4700 0.0000 C 0 0 0 0 0 0 -0.9200 0.8000 0.0000 C 0 0 0 0 0 0 1 2 1 0 23 1 1 6 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 1 0 5 6 1 0 5 11 1 0 6 7 1 0 6 17 1 0 8 7 1 0 7 15 1 0 7 16 1 0 8 9 1 6 8 10 1 0 8 12 1 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 31 1 0 21 20 1 0 21 22 1 1 21 23 1 0 21 30 1 0 23 24 1 0 23 28 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 29 1 0 27 28 1 0 M END > (1767) R204579 > (1767) C27H44O2 > (1767) 400.645172119141 > (1767) > (1767) 23 > (1767) G > (1767) 2 > (1767) MyriaScreenII > (1767) http://myriascreen.com/ > (1767) O1[C@@]2(OCC(CC2)C)[C@H](C2C3(CCC4C5([C@@H](CCC4C3CC12)CCCC5)C)C)C > (1767) (13S,12R,24R)-3,13,15,19-tetramethyl-11-oxaspiro[2H-3,4,5,6-tetrahydropyran-6, 6'-pentacyclo[10.8.0.0<2,9>.0<4,8>.0<13,18>]icosane] > (1767) 2 > (1767) 3 > (1767) 0 > (1767) -7.06720161437988 > (1767) 10.0862121582031 > (1767) 2 > (1767) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 N 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 2.2500 0.0000 O 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 1 0 6 7 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (1768) R224189 > (1768) C18H19NO > (1768) 265.355010986328 > (1768) > (1768) 23 > (1768) H > (1768) 2 > (1768) MyriaScreenII > (1768) http://myriascreen.com/ > (1768) C1C(NC(C(C1=O)C)c1ccccc1)c1ccccc1 > (1768) 3-methyl-2,6-diphenylpiperidin-4-one > (1768) 2 > (1768) 4 > (1768) 0 > (1768) -4.30396509170532 > (1768) 3.50616240501404 > (1768) 1 > (1768) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -2.0800 -0.7200 0.0000 C 0 0 0 0 0 0 -2.0800 -1.6800 0.0000 C 0 0 0 0 0 0 -1.2500 -2.1600 0.0000 C 0 0 0 0 0 0 -0.4200 -1.6800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7200 0.0000 C 0 0 0 0 0 0 -1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 1.2500 -0.7200 0.0000 O 0 0 0 0 0 0 1.2500 -1.6800 0.0000 C 0 0 0 0 0 0 0.4200 -2.1600 0.0000 C 0 0 0 0 0 0 2.0800 -2.1600 0.0000 O 0 0 0 0 0 0 -0.4200 0.2400 0.0000 N 0 0 0 0 0 0 -1.2500 0.7200 0.0000 C 0 0 0 0 0 0 -1.2500 1.6800 0.0000 C 0 0 0 0 0 0 -0.4200 2.1600 0.0000 O 0 0 0 0 0 0 0.4200 1.6800 0.0000 C 0 0 0 0 0 0 0.4200 0.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 7 1 0 5 11 1 0 7 8 1 0 8 9 1 0 8 10 2 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (1769) R225592 > (1769) C12H17NO3 > (1769) 223.271926879883 > (1769) > (1769) 23 > (1769) A > (1769) 3 > (1769) MyriaScreenII > (1769) http://myriascreen.com/ > (1769) C1CCC=2C(C1)(OC(C2)=O)N1CCOCC1 > (1769) 3a-morpholin-4-yl-3,4,5,6,7,3a-hexahydro-3-oxainden-2-one > (1769) 4 > (1769) 4 > (1769) 0 > (1769) -3.4561779499054 > (1769) 1.54714572429657 > (1769) 3 > (1769) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.9300 0.4800 0.0000 N 0 0 0 0 0 0 -2.9300 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 -0.9600 0.0000 N 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 0.9600 0.0000 C 0 0 0 0 0 0 -2.0900 1.9400 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 1.2600 -0.9600 0.0000 N 0 0 0 0 0 0 2.0900 -0.4800 0.0000 C 0 0 0 0 0 0 1.2600 -1.9300 0.0000 C 0 0 0 0 0 0 1.2600 0.9600 0.0000 C 0 0 0 0 0 0 2.0900 0.4800 0.0000 C 0 0 0 0 0 0 2.9300 0.9600 0.0000 C 0 0 0 0 0 0 3.7700 0.4800 0.0000 C 0 0 0 0 0 0 2.9300 1.9300 0.0000 C 0 0 0 0 0 0 -2.0900 -1.9400 0.0000 C 0 0 0 0 0 0 -3.7700 -0.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 M END > (1770) R225789 > (1770) C13H21N5O2 > (1770) 279.342254638672 > (1770) > (1770) 23 > (1770) B > (1770) 3 > (1770) MyriaScreenII > (1770) http://myriascreen.com/ > (1770) [nH]1c(n(c2c(c1=O)n(c(n2)N(C)C)CCC(C)C)C)=O > (1770) 8-(dimethylamino)-3-methyl-7-(3-methylbutyl)-1,3,7-trihydropurine-2,6-dione > (1770) 7 > (1770) 4 > (1770) 3 > (1770) -3.68083000183105 > (1770) 1.37744808197021 > (1770) 2 > (1770) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.3500 0.4800 0.0000 N 0 0 0 0 0 0 -3.3500 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5100 -0.9600 0.0000 N 0 0 0 0 0 0 -1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 0.4800 0.0000 C 0 0 0 0 0 0 -2.5100 0.9600 0.0000 C 0 0 0 0 0 0 -2.5100 1.9400 0.0000 O 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9600 0.0000 N 0 0 0 0 0 0 0.8400 -0.9600 0.0000 N 0 0 0 0 0 0 1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 0.8400 -1.9300 0.0000 C 0 0 0 0 0 0 0.8400 0.9600 0.0000 C 0 0 0 0 0 0 1.6800 0.4800 0.0000 C 0 0 0 0 0 0 2.5100 0.9600 0.0000 C 0 0 0 0 0 0 3.3500 0.4800 0.0000 C 0 0 0 0 0 0 4.1900 0.9600 0.0000 C 0 0 0 0 0 0 -2.5100 -1.9400 0.0000 C 0 0 0 0 0 0 -4.1900 -0.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (1771) R225878 > (1771) C13H21N5O2 > (1771) 279.342254638672 > (1771) > (1771) 23 > (1771) C > (1771) 3 > (1771) MyriaScreenII > (1771) http://myriascreen.com/ > (1771) [nH]1c(n(c2c(c1=O)n(c(n2)N(C)C)CCCCC)C)=O > (1771) 8-(dimethylamino)-3-methyl-7-pentyl-1,3,7-trihydropurine-2,6-dione > (1771) 7 > (1771) 4 > (1771) 4 > (1771) -3.68084096908569 > (1771) 1.37745916843414 > (1771) 2 > (1771) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 -0.8700 1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 1 0 M END > (1772) R228532 > (1772) C12H13NO3 > (1772) 219.240158081055 > (1772) > (1772) 23 > (1772) D > (1772) 3 > (1772) MyriaScreenII > (1772) http://myriascreen.com/ > (1772) c1ccc2c(c1)C(C(CN2)C(OCC)=O)=O > (1772) ethyl 4-oxo-1,2,3-trihydroquinoline-3-carboxylate > (1772) 4 > (1772) 4 > (1772) 3 > (1772) -3.43962168693542 > (1772) 1.77634620666504 > (1772) 3 > (1772) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.2400 0.0000 N 0 0 0 0 0 0 -1.6700 0.7200 0.0000 C 0 0 0 0 0 0 -1.6700 1.6900 0.0000 C 0 0 0 0 0 0 0.0000 1.6900 0.0000 N 0 0 0 0 0 0 0.0000 0.7200 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 1.6700 -1.2100 0.0000 C 0 0 0 0 0 0 2.5100 -0.7300 0.0000 C 0 0 0 0 0 0 2.5100 0.2400 0.0000 C 0 0 0 0 0 0 1.6700 0.7300 0.0000 C 0 0 0 0 0 0 1.6700 1.6900 0.0000 O 0 0 0 0 0 0 2.5100 2.1800 0.0000 C 0 0 0 0 0 0 3.3500 1.6900 0.0000 C 0 0 0 0 0 0 1.6700 -2.1800 0.0000 Br 0 0 0 0 0 0 -2.5100 2.1700 0.0000 C 0 0 0 0 0 0 -3.3500 1.6900 0.0000 C 0 0 0 0 0 0 -3.3500 0.7300 0.0000 C 0 0 0 0 0 0 -2.5100 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 19 1 0 3 4 1 0 3 16 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 8 15 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (1773) R231649 > (1773) C15H13BrN2O > (1773) 317.185089111328 > (1773) > (1773) 23 > (1773) E > (1773) 3 > (1773) MyriaScreenII > (1773) http://myriascreen.com/ > (1773) [nH]1c2c(nc1c1cc(ccc1OCC)Br)cccc2 > (1773) 2-benzimidazol-2-yl-4-bromo-1-ethoxybenzene > (1773) 3 > (1773) 4 > (1773) 2 > (1773) -4.80529737472534 > (1773) 5.34066724777222 > (1773) 1 > (1773) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -0.8200 1.1800 0.0000 N 0 0 0 0 0 0 -1.6400 1.6500 0.0000 C 0 0 0 0 0 0 -1.6400 2.6000 0.0000 C 0 0 0 0 0 0 -0.0100 2.6000 0.0000 N 0 0 0 0 0 0 -0.0100 1.6500 0.0000 N 0 0 0 0 0 0 -2.4600 3.0700 0.0000 C 0 0 0 0 0 0 -3.2800 2.6000 0.0000 C 0 0 0 0 0 0 -3.2800 1.6600 0.0000 C 0 0 0 0 0 0 -2.4600 1.1800 0.0000 C 0 0 0 0 0 0 -0.8200 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.8200 0.2400 0.0000 C 0 0 0 0 0 0 1.6400 -0.2300 0.0000 N 0 0 0 0 0 0 1.6400 -1.1800 0.0000 C 0 0 0 0 0 0 2.4600 -1.6500 0.0000 C 0 0 0 0 0 0 3.2800 -0.2300 0.0000 N 0 0 0 0 0 0 2.4600 0.2400 0.0000 N 0 0 0 0 0 0 2.4600 -2.6000 0.0000 C 0 0 0 0 0 0 1.6400 -3.0700 0.0000 C 0 0 0 0 0 0 0.8200 -2.6000 0.0000 C 0 0 0 0 0 0 0.8200 -1.6500 0.0000 C 0 0 0 0 0 0 0.0000 -1.1800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 2 0 2 9 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 11 22 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 2 0 14 21 1 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (1774) R233900 > (1774) C14H13N7O > (1774) 295.303802490234 > (1774) > (1774) 23 > (1774) F > (1774) 3 > (1774) MyriaScreenII > (1774) http://myriascreen.com/ > (1774) n1(c2c(nn1)cccc2)CN(Cn1c2c(cccc2)nn1)O > (1774) bis(benzotriazolylmethyl)hydroxylamine > (1774) 8 > (1774) 4 > (1774) 5 > (1774) -4.06675910949707 > (1774) 2.40569972991943 > (1774) 1 > (1774) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 N 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 N 0 0 0 0 0 0 0.8700 0.7500 0.0000 N 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 2.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.2500 0.0000 O 0 0 0 0 0 0 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 3 4 2 0 3 12 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 M END > (1775) R238384 > (1775) C9H15N3O > (1775) 181.237716674805 > (1775) > (1775) 23 > (1775) G > (1775) 3 > (1775) MyriaScreenII > (1775) http://myriascreen.com/ > (1775) c1(cc(nc(n1)N(CC)CC)O)C > (1775) 2-(diethylamino)-6-methylpyrimidin-4-ol > (1775) 4 > (1775) 4 > (1775) 3 > (1775) -2.97495007514954 > (1775) 0.746438443660736 > (1775) 1 > (1775) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 O 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 S 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 N 0 0 0 0 0 0 3.9000 0.2500 0.0000 O 0 0 0 0 0 0 3.0300 -1.2500 0.0000 O 0 0 0 0 0 0 -0.4300 0.7500 0.0000 O 0 0 0 0 0 0 0.0900 -0.5500 0.0000 O 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 18 2 0 8 19 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 15 16 1 0 15 17 2 0 20 21 3 0 M CHG 2 15 1 16 -1 M END > (1776) R238589 > (1776) C14H15NO5S > (1776) 309.342834472656 > (1776) > (1776) 23 > (1776) H > (1776) 3 > (1776) MyriaScreenII > (1776) http://myriascreen.com/ > (1776) C1CCC(C(C1)OS(c1cc(ccc1)[N+]([O-])=O)(=O)=O)C#C > (1776) 2-ethynylcyclohexyl 3-nitrobenzenesulfonate > (1776) 6 > (1776) 4 > (1776) 3 > (1776) -4.36078214645386 > (1776) 3.66797685623169 > (1776) 5 > (1776) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.9900 1.5200 0.0000 C 0 0 0 0 0 0 -2.9900 0.5200 0.0000 C 0 0 0 0 0 0 -2.1200 0.0200 0.0000 C 0 0 0 0 0 0 -1.2600 0.5200 0.0000 C 0 0 0 0 0 0 -1.2500 1.5200 0.0000 C 0 0 0 0 0 0 -2.1200 2.0200 0.0000 C 0 0 0 0 0 0 -0.4700 2.1400 0.0000 C 0 0 0 0 0 0 0.5100 1.9100 0.0000 C 0 0 0 0 0 0 0.9400 1.0100 0.0000 C 0 0 0 0 0 0 0.5000 0.1100 0.0000 C 0 0 0 0 0 0 -0.4800 -0.1100 0.0000 N 0 0 0 0 0 0 -0.4800 -1.1100 0.0000 S 0 0 0 0 0 0 -1.3500 -1.6100 0.0000 O 0 0 0 0 0 0 -0.1700 -0.9300 0.0000 O 0 0 0 0 0 0 0.3900 -1.6100 0.0000 C 0 0 0 0 0 0 1.2500 -1.1100 0.0000 C 0 0 0 0 0 0 2.1200 -1.6100 0.0000 C 0 0 0 0 0 0 2.1200 -2.6100 0.0000 C 0 0 0 0 0 0 1.2500 -3.1100 0.0000 C 0 0 0 0 0 0 0.3900 -2.6100 0.0000 C 0 0 0 0 0 0 2.9900 -3.1100 0.0000 C 0 0 0 0 0 0 -0.6900 3.1100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 22 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (1777) R238716 > (1777) C17H17NO3S > (1777) 315.392913818359 > (1777) > (1777) 23 > (1777) A > (1777) 4 > (1777) MyriaScreenII > (1777) http://myriascreen.com/ > (1777) c1ccc2c(c1)C(CCCN2S(=O)(=O)c1ccc(cc1)C)=O > (1777) 1-[(4-methylphenyl)sulfonyl]-2H,3H,4H-benzo[f]azaperhydroepin-5-one > (1777) 4 > (1777) 4 > (1777) 0 > (1777) -4.49233198165894 > (1777) 3.37877535820007 > (1777) 3 > (1777) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.8400 -1.1800 0.0000 O 0 0 0 0 0 0 0.0000 -0.7000 0.0000 C 0 0 0 0 0 0 0.0000 0.2700 0.0000 C 0 0 0 0 0 0 1.6700 0.2700 0.0000 N 0 0 0 0 0 0 1.6700 -0.7000 0.0000 C 0 0 0 0 0 0 2.5100 -1.1800 0.0000 O 0 0 0 0 0 0 -0.6800 0.9500 0.0000 C 0 0 0 0 0 0 -1.6400 0.9500 0.0000 C 0 0 0 0 0 0 -2.1200 1.7900 0.0000 C 0 0 0 0 0 0 -1.6400 2.6200 0.0000 C 0 0 0 0 0 0 -0.6800 2.6200 0.0000 C 0 0 0 0 0 0 -0.1900 1.7900 0.0000 C 0 0 0 0 0 0 -0.8300 -1.1800 0.0000 C 0 0 0 0 0 0 -1.6700 -0.6900 0.0000 C 0 0 0 0 0 0 -2.5100 -1.1800 0.0000 C 0 0 0 0 0 0 -2.5100 -2.1400 0.0000 C 0 0 0 0 0 0 -1.6700 -2.6200 0.0000 C 0 0 0 0 0 0 -0.8300 -2.1400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 13 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (1778) R238775 > (1778) C15H11NO2 > (1778) 237.257873535156 > (1778) > (1778) 23 > (1778) B > (1778) 4 > (1778) MyriaScreenII > (1778) http://myriascreen.com/ > (1778) o1c(c([nH]c1=O)c1ccccc1)c1ccccc1 > (1778) 4,5-diphenyl-1,3-oxazolin-2-one > (1778) 3 > (1778) 4 > (1778) 0 > (1778) -4.19900989532471 > (1778) 3.97284150123596 > (1778) 2 > (1778) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -2.0900 1.2100 0.0000 C 0 0 0 0 0 0 -2.0900 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 S 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 2.9300 0.2400 0.0000 C 0 0 0 0 0 0 3.7700 -0.2400 0.0000 C 0 0 0 0 0 0 3.7700 -1.2100 0.0000 C 0 0 0 0 0 0 2.9300 -1.6900 0.0000 C 0 0 0 0 0 0 2.0900 -1.2100 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 1.2600 -1.6900 0.0000 N 0 0 0 0 0 0 -2.9300 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7700 0.2400 0.0000 C 0 0 0 0 0 0 -3.7700 1.2100 0.0000 C 0 0 0 0 0 0 -2.9300 1.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 14 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 3 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (1779) R240826 > (1779) C16H10N2S > (1779) 262.334869384766 > (1779) > (1779) 23 > (1779) C > (1779) 4 > (1779) MyriaScreenII > (1779) http://myriascreen.com/ > (1779) c12c(sc(n2)/C(=C\c2ccccc2)C#N)cccc1 > (1779) (2E)-2-benzothiazol-2-yl-3-phenylprop-2-enenitrile > (1779) 2 > (1779) 4 > (1779) 1 > (1779) -4.67817735671997 > (1779) 4.63762855529785 > (1779) 0 > (1779) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -2.9400 1.1100 0.0000 C 0 0 0 0 0 0 -2.9400 0.1400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.3400 0.0000 C 0 0 0 0 0 0 -1.2600 0.1400 0.0000 N 0 0 0 0 0 0 -1.2600 1.1100 0.0000 C 0 0 0 0 0 0 -0.5700 1.8000 0.0000 O 0 0 0 0 0 0 -0.4200 -0.3400 0.0000 N 0 0 0 0 0 0 0.4200 0.1400 0.0000 C 0 0 0 0 0 0 1.2600 -0.3400 0.0000 C 0 0 0 0 0 0 2.1000 0.1400 0.0000 O 0 0 0 0 0 0 2.9400 -0.3400 0.0000 C 0 0 0 0 0 0 3.7800 0.1400 0.0000 C 0 0 0 0 0 0 4.6200 -0.3400 0.0000 C 0 0 0 0 0 0 4.6200 -1.3100 0.0000 C 0 0 0 0 0 0 3.7800 -1.8000 0.0000 C 0 0 0 0 0 0 2.9400 -1.3100 0.0000 C 0 0 0 0 0 0 0.4200 1.1100 0.0000 O 0 0 0 0 0 0 -2.1000 -1.3100 0.0000 O 0 0 0 0 0 0 -3.7800 -0.3400 0.0000 C 0 0 0 0 0 0 -4.6200 0.1400 0.0000 C 0 0 0 0 0 0 -4.6200 1.1100 0.0000 C 0 0 0 0 0 0 -3.7800 1.6000 0.0000 C 0 0 0 0 0 0 -3.5300 0.6600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 18 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 19 20 1 0 19 23 1 0 20 21 2 0 21 22 1 0 22 23 1 0 M END > (1780) R240958 > (1780) C16H14N2O5 > (1780) 314.297637939453 > (1780) > (1780) 23 > (1780) D > (1780) 4 > (1780) MyriaScreenII > (1780) http://myriascreen.com/ > (1780) C1(C2C(C3C=CC2O3)C(N1NC(COc1ccccc1)=O)=O)=O > (1780) N-(3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0<2,6>]dec-8-en-4-yl)-2-phenoxyacetami de > (1780) 7 > (1780) 4 > (1780) 2 > (1780) -2.81069183349609 > (1780) -1.53811728954315 > (1780) 5 > (1780) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.0800 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 S 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 0.9600 0.0000 C 0 0 0 0 0 0 1.2500 0.4800 0.0000 C 0 0 0 0 0 0 2.0800 0.9600 0.0000 C 0 0 0 0 0 0 2.9100 0.4800 0.0000 O 0 0 0 0 0 0 3.7400 0.9600 0.0000 C 0 0 0 0 0 0 1.2500 -0.4800 0.0000 O 0 0 0 0 0 0 0.4200 -0.9600 0.0000 O 0 0 0 0 0 0 -2.9100 -0.9600 0.0000 C 0 0 0 0 0 0 -3.7400 -0.4800 0.0000 C 0 0 0 0 0 0 -3.7400 0.4800 0.0000 C 0 0 0 0 0 0 -2.9100 0.9600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (1781) R241490 > (1781) C11H13NO3S > (1781) 239.295166015625 > (1781) > (1781) 23 > (1781) E > (1781) 4 > (1781) MyriaScreenII > (1781) http://myriascreen.com/ > (1781) c12c(sc(n2CC(COC)O)=O)cccc1 > (1781) 3-(2-hydroxy-3-methoxypropyl)-3-hydrobenzothiazol-2-one > (1781) 4 > (1781) 4 > (1781) 5 > (1781) -3.26676750183105 > (1781) 0.930272102355957 > (1781) 3 > (1781) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 0.0000 0.0000 C 0 0 0 0 0 0 1.6800 -0.4800 0.0000 S 0 0 0 0 0 0 2.5100 0.0000 0.0000 C 0 0 0 0 0 0 2.5100 0.9700 0.0000 N 0 0 0 0 0 0 3.3500 -0.4800 0.0000 S 0 0 0 0 0 0 4.1900 0.0000 0.0000 C 0 0 0 0 0 0 5.0300 -0.4800 0.0000 C 0 0 0 0 0 0 5.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 0.0000 0.0000 C 0 0 0 0 0 0 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 1.4500 0.0000 C 0 0 0 0 0 0 -1.6800 -0.4800 0.0000 N 0 0 0 0 0 0 -2.5100 0.0000 0.0000 C 0 0 0 0 0 0 -3.3500 -0.4800 0.0000 C 0 0 0 0 0 0 -4.1900 0.0000 0.0000 C 0 0 0 0 0 0 -5.0300 -0.4800 0.0000 C 0 0 0 0 0 0 -5.8700 0.0000 0.0000 O 0 0 0 0 0 0 -5.0300 -1.4500 0.0000 O 0 0 0 0 0 0 -2.5100 0.9700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 2 0 M END > (1782) R242020 > (1782) C14H14N2O3S2 > (1782) 322.408843994141 > (1782) > (1782) 23 > (1782) F > (1782) 4 > (1782) MyriaScreenII > (1782) http://myriascreen.com/ > (1782) c12c(sc(n2)SCC=C)cc(cc1)NC(CCC(O)=O)=O > (1782) 3-[N-(2-prop-2-enylthiobenzothiazol-6-yl)carbamoyl]propanoic acid > (1782) 5 > (1782) 4 > (1782) 7 > (1782) -4.01920509338379 > (1782) 2.67658948898315 > (1782) 3 > (1782) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.6800 -1.4600 0.0000 C 0 0 0 0 0 0 -2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 -2.5200 0.0000 0.0000 S 0 0 0 0 0 0 -1.6800 0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.0000 0.0000 C 0 0 0 0 0 0 1.6800 0.4900 0.0000 N 0 0 0 0 0 0 2.5200 0.0000 0.0000 C 0 0 0 0 0 0 3.3700 0.4900 0.0000 C 0 0 0 0 0 0 4.2100 0.0000 0.0000 C 0 0 0 0 0 0 4.2100 -0.9700 0.0000 C 0 0 0 0 0 0 3.3700 -1.4600 0.0000 C 0 0 0 0 0 0 2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 1.6800 -1.4600 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 3.3700 1.4600 0.0000 C 0 0 0 0 0 0 0.0000 1.4600 0.0000 O 0 0 0 0 0 0 -1.6800 1.4600 0.0000 O 0 0 0 0 0 0 -3.3700 -1.4600 0.0000 C 0 0 0 0 0 0 -3.3700 -2.4300 0.0000 C 0 0 0 0 0 0 -2.5200 -2.9100 0.0000 C 0 0 0 0 0 0 -1.6800 -2.4300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 1 0 6 7 1 0 6 18 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 17 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (1783) R242152 > (1783) C18H18N2O2S > (1783) 326.419189453125 > (1783) > (1783) 23 > (1783) G > (1783) 4 > (1783) MyriaScreenII > (1783) http://myriascreen.com/ > (1783) c12c(sc(n2C(CNc2c(cccc2CC)C)=O)=O)cccc1 > (1783) 3-{2-[(6-ethyl-2-methylphenyl)amino]acetyl}-3-hydrobenzothiazol-2-one > (1783) 4 > (1783) 4 > (1783) 3 > (1783) -4.52899312973022 > (1783) 3.40623784065247 > (1783) 2 > (1783) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.5000 0.2400 0.0000 C 0 0 0 0 0 0 -2.5000 -0.7200 0.0000 C 0 0 0 0 0 0 -1.6600 -1.2000 0.0000 S 0 0 0 0 0 0 -0.8300 -0.7200 0.0000 C 0 0 0 0 0 0 -0.8300 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.7200 0.0000 C 0 0 0 0 0 0 0.8300 0.2400 0.0000 C 0 0 0 0 0 0 1.6600 0.7200 0.0000 N 0 0 0 0 0 0 2.5000 0.2400 0.0000 C 0 0 0 0 0 0 3.3300 0.7200 0.0000 C 0 0 0 0 0 0 4.1600 0.2400 0.0000 C 0 0 0 0 0 0 0.8300 1.2000 0.0000 O 0 0 0 0 0 0 0.0000 -1.2000 0.0000 O 0 0 0 0 0 0 -3.3300 -1.2000 0.0000 C 0 0 0 0 0 0 -4.1600 -0.7200 0.0000 C 0 0 0 0 0 0 -4.1600 0.2400 0.0000 C 0 0 0 0 0 0 -3.3300 0.7200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 1 0 9 10 1 0 10 11 2 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (1784) R242306 > (1784) C12H12N2O2S > (1784) 248.305557250977 > (1784) > (1784) 23 > (1784) H > (1784) 4 > (1784) MyriaScreenII > (1784) http://myriascreen.com/ > (1784) c12c(sc(n2CC(NCC=C)=O)=O)cccc1 > (1784) 2-(2-oxo(3-hydrobenzothiazol-3-yl))-N-prop-2-enylacetamide > (1784) 4 > (1784) 4 > (1784) 4 > (1784) -3.61887073516846 > (1784) 1.92342519760132 > (1784) 2 > (1784) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9500 0.0000 S 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 N 0 0 0 0 0 0 1.6500 0.9500 0.0000 C 0 0 0 0 0 0 2.4800 0.4800 0.0000 C 0 0 0 0 0 0 3.3000 0.9500 0.0000 C 0 0 0 0 0 0 1.6500 -0.9500 0.0000 N 0 0 0 0 0 0 -1.6500 -0.9500 0.0000 C 0 0 0 0 0 0 -2.4800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.4800 0.4800 0.0000 C 0 0 0 0 0 0 -1.6500 0.9500 0.0000 C 0 0 0 0 0 0 -3.3000 -0.9500 0.0000 C 0 0 0 0 0 0 2.4700 -0.9400 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 1 0 6 7 1 0 7 8 2 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 M END > (1785) R242357 > (1785) C11H13BrN2S > (1785) 285.207702636719 > (1785) > (1785) 23 > (1785) A > (1785) 5 > (1785) MyriaScreenII > (1785) http://myriascreen.com/ > (1785) c12c(sc(n2CC=C)=N)cc(cc1)C.Br > (1785) 6-methyl-3-prop-2-enyl-3-hydrobenzothiazol-2-imine, bromide > (1785) 2 > (1785) 4 > (1785) 2 > (1785) -4.18673896789551 > (1785) 3.90253233909607 > (1785) 0 > (1785) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.2400 0.0000 0.0000 C 0 0 0 0 0 0 -1.2400 -0.9500 0.0000 C 0 0 0 0 0 0 -0.4100 -1.4300 0.0000 S 0 0 0 0 0 0 0.4100 -0.9500 0.0000 C 0 0 0 0 0 0 0.4100 0.0000 0.0000 N 0 0 0 0 0 0 1.2400 0.4800 0.0000 C 0 0 0 0 0 0 2.0600 0.0000 0.0000 C 0 0 0 0 0 0 2.8900 0.4800 0.0000 C 0 0 0 0 0 0 1.2400 -1.4300 0.0000 O 0 0 0 0 0 0 -2.0600 -1.4300 0.0000 C 0 0 0 0 0 0 -2.8900 -0.9500 0.0000 C 0 0 0 0 0 0 -2.8900 0.0000 0.0000 C 0 0 0 0 0 0 -2.0600 0.4800 0.0000 C 0 0 0 0 0 0 -2.0600 1.4300 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 1 0 6 7 1 0 7 8 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 M END > (1786) R243086 > (1786) C10H8ClNOS > (1786) 225.698364257813 > (1786) > (1786) 23 > (1786) B > (1786) 5 > (1786) MyriaScreenII > (1786) http://myriascreen.com/ > (1786) c12c(sc(n2CC=C)=O)cccc1Cl > (1786) 4-chloro-3-prop-2-enyl-3-hydrobenzothiazol-2-one > (1786) 2 > (1786) 4 > (1786) 2 > (1786) -3.94934225082397 > (1786) 3.3768527507782 > (1786) 1 > (1786) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 S 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 N 0 0 0 0 0 0 2.9400 0.2400 0.0000 C 0 0 0 0 0 0 3.7800 -0.2400 0.0000 C 0 0 0 0 0 0 4.6200 0.2400 0.0000 C 0 0 0 0 0 0 4.6200 1.2100 0.0000 C 0 0 0 0 0 0 3.7800 1.7000 0.0000 C 0 0 0 0 0 0 2.9400 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 O 0 0 0 0 0 0 -0.4200 -1.7000 0.0000 O 0 0 0 0 0 0 -3.7800 -1.7000 0.0000 C 0 0 0 0 0 0 -4.6200 -1.2100 0.0000 C 0 0 0 0 0 0 -4.6200 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7800 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 1 0 4 17 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (1787) R243183 > (1787) C16H20N2O2S > (1787) 304.4130859375 > (1787) > (1787) 23 > (1787) C > (1787) 5 > (1787) MyriaScreenII > (1787) http://myriascreen.com/ > (1787) c12c(sc(n2CCC(NC2CCCCC2)=O)=O)cccc1 > (1787) N-cyclohexyl-3-(2-oxo(3-hydrobenzothiazol-3-yl))propanamide > (1787) 4 > (1787) 4 > (1787) 4 > (1787) -4.56077241897583 > (1787) 4.11403799057007 > (1787) 2 > (1787) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 S 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 O 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 O 0 0 0 0 0 0 2.1000 -0.2400 0.0000 N 0 0 0 0 0 0 2.9400 0.2400 0.0000 C 0 0 0 0 0 0 3.7800 -0.2400 0.0000 C 0 0 0 0 0 0 4.6200 0.2400 0.0000 C 0 0 0 0 0 0 4.6200 1.2100 0.0000 C 0 0 0 0 0 0 3.7800 1.7000 0.0000 C 0 0 0 0 0 0 2.9400 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7000 0.0000 O 0 0 0 0 0 0 -3.7800 -1.7000 0.0000 C 0 0 0 0 0 0 -4.6200 -1.2100 0.0000 C 0 0 0 0 0 0 -4.6200 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7800 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 1 0 4 17 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (1788) R244120 > (1788) C15H12N2O3S > (1788) 300.337951660156 > (1788) > (1788) 23 > (1788) D > (1788) 5 > (1788) MyriaScreenII > (1788) http://myriascreen.com/ > (1788) c12c(sc(n2COC(=O)Nc2ccccc2)=O)cccc1 > (1788) [(2-oxo(3-hydrobenzothiazol-3-yl))methoxy]-N-benzamide > (1788) 5 > (1788) 4 > (1788) 3 > (1788) -4.25356864929199 > (1788) 3.24166679382324 > (1788) 3 > (1788) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.7500 0.0000 O 0 0 0 0 0 0 2.6000 2.2500 0.0000 O 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 O 0 0 0 0 0 0 -1.7300 -2.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 O 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 O 0 0 0 0 0 0 -2.6000 2.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 16 1 0 3 4 2 0 3 14 1 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 1 0 11 13 2 0 14 15 1 0 16 17 1 0 18 19 1 0 M END > (1789) R244554 > (1789) C14H16O5 > (1789) 264.278045654297 > (1789) > (1789) 23 > (1789) E > (1789) 5 > (1789) MyriaScreenII > (1789) http://myriascreen.com/ > (1789) c1(c(c(c2c(c1)C=C(CC2)C(O)=O)OC)OC)OC > (1789) 5,6,7-trimethoxy-3,4-dihydronaphthalene-2-carboxylic acid > (1789) 5 > (1789) 4 > (1789) 5 > (1789) -3.7395715713501 > (1789) 2.6962456703186 > (1789) 5 > (1789) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.7200 0.0000 C 0 0 0 0 0 0 -1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7200 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.7200 0.0000 C 0 0 0 0 0 0 -0.4200 1.2000 0.0000 C 0 0 0 0 0 0 2.0800 0.7200 0.0000 C 0 0 0 0 0 0 2.0800 -0.2400 0.0000 C 0 0 0 0 0 0 1.2500 -0.7200 0.0000 C 0 0 0 0 0 0 2.9200 1.2000 0.0000 C 0 0 0 0 0 0 2.3300 1.6500 0.0000 C 0 0 0 0 0 0 -0.4200 -1.6900 0.0000 C 0 0 0 0 0 0 -1.2500 -2.1700 0.0000 O 0 0 0 0 0 0 0.4200 -2.1700 0.0000 O 0 0 0 0 0 0 -2.0800 1.2000 0.0000 C 0 0 0 0 0 0 -2.0800 2.1700 0.0000 C 0 0 0 0 0 0 -2.9200 0.7200 0.0000 C 0 0 0 0 0 0 -1.2500 1.6900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 15 1 0 2 3 2 0 3 4 1 0 3 12 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 10 1 0 7 11 1 0 8 9 1 0 12 13 2 0 12 14 1 0 15 16 1 0 15 17 1 0 15 18 1 0 M END > (1790) R245151 > (1790) C16H22O2 > (1790) 246.349487304688 > (1790) > (1790) 23 > (1790) F > (1790) 5 > (1790) MyriaScreenII > (1790) http://myriascreen.com/ > (1790) c1(cc(c2c(c1)C(CC2)(C)C)C(=O)O)C(C)(C)C > (1790) 6-(tert-butyl)-1,1-dimethylindane-4-carboxylic acid > (1790) 2 > (1790) 3 > (1790) 2 > (1790) -4.90768051147461 > (1790) 6.25981712341309 > (1790) 2 > (1790) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 15 0 0 0 0 0 0 0 0999 V2000 -0.4100 0.9500 0.0000 C 0 0 0 0 0 0 -0.4100 0.0000 0.0000 C 0 0 0 0 0 0 0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 1.2300 0.0000 0.0000 N 0 0 0 0 0 0 1.2300 0.9500 0.0000 C 0 0 0 0 0 0 2.0600 1.4200 0.0000 O 0 0 0 0 0 0 2.0600 -0.4700 0.0000 N 0 0 0 0 0 0 0.4100 -1.4200 0.0000 O 0 0 0 0 0 0 -1.2300 -0.4700 0.0000 C 0 0 0 0 0 0 -2.0600 0.0000 0.0000 C 0 0 0 0 0 0 -2.0600 0.9500 0.0000 C 0 0 0 0 0 0 -1.2300 1.4200 0.0000 C 0 0 0 0 0 0 -0.9900 0.5100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 8 2 0 4 5 1 0 4 7 1 0 5 6 2 0 9 10 1 0 9 13 1 0 10 11 2 0 11 12 1 0 12 13 1 0 M END > (1791) R245372 > (1791) C9H10N2O2 > (1791) 178.190673828125 > (1791) > (1791) 23 > (1791) G > (1791) 5 > (1791) MyriaScreenII > (1791) http://myriascreen.com/ > (1791) C1(C2C(C3C=CC2C3)C(N1N)=O)=O > (1791) 4-amino-4-azatricyclo[5.2.1.0<2,6>]dec-8-ene-3,5-dione > (1791) 4 > (1791) 4 > (1791) 0 > (1791) -2.35302567481995 > (1791) -0.919872999191284 > (1791) 2 > (1791) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 1.5400 2.5600 0.0000 S 0 0 0 0 0 0 2.3200 3.0100 0.0000 C 0 0 0 0 0 0 3.0900 2.5600 0.0000 C 0 0 0 0 0 0 2.3200 1.2300 0.0000 C 0 0 0 0 0 0 1.5500 1.6800 0.0000 C 0 0 0 0 0 0 0.7700 1.2300 0.0000 C 0 0 0 0 0 0 0.0000 1.6800 0.0000 C 0 0 0 0 0 0 -0.7800 1.2300 0.0000 C 0 0 0 0 0 0 -1.5500 1.6800 0.0000 C 0 0 0 0 0 0 -1.5500 2.5700 0.0000 S 0 0 0 0 0 0 -2.3300 3.0200 0.0000 C 0 0 0 0 0 0 -3.1000 2.5700 0.0000 C 0 0 0 0 0 0 -2.3300 1.2300 0.0000 C 0 0 0 0 0 0 -0.7800 2.1200 0.0000 O 0 0 0 0 0 0 0.0000 0.7800 0.0000 C 0 0 0 0 0 0 1.1500 0.1200 0.0000 C 0 0 0 0 0 0 1.1500 -0.7800 0.0000 C 0 0 0 0 0 0 0.3700 -1.2200 0.0000 S 0 0 0 0 0 0 0.3700 -2.1200 0.0000 C 0 0 0 0 0 0 1.1500 -2.5600 0.0000 C 0 0 0 0 0 0 1.9200 -1.2200 0.0000 C 0 0 0 0 0 0 1.9200 0.5700 0.0000 O 0 0 0 0 0 0 -1.1600 0.1100 0.0000 C 0 0 0 0 0 0 -1.9300 0.5600 0.0000 O 0 0 0 0 0 0 -1.1600 -0.7800 0.0000 C 0 0 0 0 0 0 -0.3900 -1.2300 0.0000 C 0 0 0 0 0 0 -1.1600 -2.5700 0.0000 C 0 0 0 0 0 0 -1.9300 -2.1200 0.0000 C 0 0 0 0 0 0 -1.9300 -1.2300 0.0000 S 0 0 0 0 0 0 0.7700 2.1200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 30 2 0 7 8 1 0 7 15 1 0 8 9 1 0 8 14 2 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 22 2 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 20 21 1 0 23 24 2 0 23 25 1 0 25 26 2 0 25 29 1 0 26 27 1 0 27 28 2 0 28 29 1 0 M END > (1792) R247138 > (1792) C22H14O4S4 > (1792) 470.61474609375 > (1792) > (1792) 23 > (1792) H > (1792) 5 > (1792) MyriaScreenII > (1792) http://myriascreen.com/ > (1792) s1cccc1C(C(C(c1sccc1)=O)C(C(c1sccc1)=O)C(=O)c1cccs1)=O > (1792) 2,3-bis(2-thienylcarbonyl)-1,4-di(2-thienyl)butane-1,4-dione > (1792) 4 > (1792) 4 > (1792) 9 > (1792) -5.29064750671387 > (1792) 4.02550077438354 > (1792) 4 > (1792) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -3.9000 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 N 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 O 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -2.7500 0.0000 C 0 0 0 0 0 0 3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 2.7500 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 21 2 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 17 19 1 0 17 20 1 0 M END > (1793) R252093 > (1793) C18H21NOS > (1793) 299.436889648438 > (1793) > (1793) 23 > (1793) A > (1793) 6 > (1793) MyriaScreenII > (1793) http://myriascreen.com/ > (1793) C1CCc2c(C1)c(nc(o2)c1ccc(cc1)C(C)(C)C)=S > (1793) 2-[4-(tert-butyl)phenyl]-5,6,7,8-tetrahydrobenzo[2,1-e]1,3-oxazine-4-thione > (1793) 2 > (1793) 3 > (1793) 0 > (1793) -5.33806467056274 > (1793) 6.27558565139771 > (1793) 1 > (1793) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.9000 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 S 0 0 0 0 0 0 1.3000 1.2500 0.0000 O 0 0 0 0 0 0 1.3000 -0.7500 0.0000 O 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 19 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 3 0 M END > (1794) R252646 > (1794) C15H12N2O2S > (1794) 284.338562011719 > (1794) > (1794) 23 > (1794) B > (1794) 6 > (1794) MyriaScreenII > (1794) http://myriascreen.com/ > (1794) c1ccc(cc1)N\C=C(\S(=O)(=O)c1ccccc1)C#N > (1794) (2E)-3-(phenylamino)-2-(phenylsulfonyl)prop-2-enenitrile > (1794) 4 > (1794) 4 > (1794) 1 > (1794) -3.79238128662109 > (1794) 1.87692677974701 > (1794) 2 > (1794) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.9000 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 S 0 0 0 0 0 0 1.3000 1.2500 0.0000 O 0 0 0 0 0 0 1.3000 -0.7500 0.0000 O 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 19 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (1795) R253057 > (1795) C14H15NO3S > (1795) 277.344055175781 > (1795) > (1795) 23 > (1795) C > (1795) 6 > (1795) MyriaScreenII > (1795) http://myriascreen.com/ > (1795) c1ccc(cc1)N(CCS(=O)(=O)c1ccccc1)O > (1795) {[2-(phenyl(hydroxyamino))ethyl]sulfonyl}benzene > (1795) 4 > (1795) 4 > (1795) 4 > (1795) -4.11074733734131 > (1795) 3.08498358726501 > (1795) 3 > (1795) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 15 2 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 M END > (1796) R253847 > (1796) C12H17NOS > (1796) 223.339126586914 > (1796) > (1796) 23 > (1796) D > (1796) 6 > (1796) MyriaScreenII > (1796) http://myriascreen.com/ > (1796) C1CCc2c(C1)c(nc(o2)C(C)(C)C)=S > (1796) 2-(tert-butyl)-5,6,7,8-tetrahydrobenzo[2,1-e]1,3-oxazine-4-thione > (1796) 2 > (1796) 4 > (1796) 0 > (1796) -4.29474210739136 > (1796) 4.19893884658813 > (1796) 1 > (1796) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -3.2700 -0.7100 0.0000 O 0 0 0 0 0 0 -3.2700 -1.6500 0.0000 C 0 0 0 0 0 0 -1.6400 -1.6500 0.0000 C 0 0 0 0 0 0 -0.8200 -2.1300 0.0000 C 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0.0000 -0.7100 0.0000 C 0 0 0 0 0 0 -0.8200 -0.2400 0.0000 O 0 0 0 0 0 0 -1.6400 -0.7100 0.0000 C 0 0 0 0 0 0 -2.4500 -0.2400 0.0000 N 0 0 0 0 0 0 -2.4500 0.7100 0.0000 C 0 0 0 0 0 0 -1.6400 1.1800 0.0000 C 0 0 0 0 0 0 -3.2700 1.1800 0.0000 C 0 0 0 0 0 0 -1.6400 0.2400 0.0000 C 0 0 0 0 0 0 0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 1.6400 -0.7100 0.0000 C 0 0 0 0 0 0 2.4500 -0.2400 0.0000 C 0 0 0 0 0 0 2.4500 0.7100 0.0000 C 0 0 0 0 0 0 1.6400 1.1800 0.0000 C 0 0 0 0 0 0 0.8200 0.7100 0.0000 C 0 0 0 0 0 0 3.2700 1.1800 0.0000 N 0 0 0 0 0 0 4.0900 0.7100 0.0000 O 0 0 0 0 0 0 3.2700 2.1300 0.0000 O 0 0 0 0 0 0 -4.0900 -2.1300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 14 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 2 0 20 22 1 0 M CHG 2 20 1 22 -1 M END > (1797) R253987 > (1797) C16H22N2O5 > (1797) 322.361145019531 > (1797) > (1797) 23 > (1797) E > (1797) 6 > (1797) MyriaScreenII > (1797) http://myriascreen.com/ > (1797) O1C(C2COC(O)(C2N1C(C)(C)C)c1ccc(cc1)[N+](=O)[O-])C > (1797) 8-(tert-butyl)-6-methyl-2-(4-nitrophenyl)-3,7-dioxa-8-azabicyclo[3.3.0]octan-2 -ol > (1797) 7 > (1797) 4 > (1797) 1 > (1797) -4.33714723587036 > (1797) 3.43199396133423 > (1797) 5 > (1797) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -3.3600 0.9700 0.0000 C 0 0 0 0 0 0 -3.3600 0.0000 0.0000 C 0 0 0 0 0 0 -2.5200 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 0.0000 0.0000 C 0 0 0 0 0 0 -1.6800 0.9700 0.0000 C 0 0 0 0 0 0 -2.5200 1.4500 0.0000 C 0 0 0 0 0 0 -0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 0.8400 -1.4500 0.0000 C 0 0 0 0 0 0 -0.8400 -1.4500 0.0000 C 0 0 0 0 0 0 1.6800 0.0000 0.0000 C 0 0 0 0 0 0 2.5200 -0.4800 0.0000 C 0 0 0 0 0 0 3.3600 0.0000 0.0000 C 0 0 0 0 0 0 3.3600 0.9700 0.0000 C 0 0 0 0 0 0 2.5200 1.4500 0.0000 C 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 4.2000 1.4500 0.0000 C 0 0 0 0 0 0 5.0400 0.9700 0.0000 N 0 0 0 0 0 0 -4.2000 1.4500 0.0000 C 0 0 0 0 0 0 -5.0400 0.9700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 3 0 20 21 3 0 M END > (1798) R255432 > (1798) C18H10N2S > (1798) 286.356872558594 > (1798) > (1798) 23 > (1798) F > (1798) 6 > (1798) MyriaScreenII > (1798) http://myriascreen.com/ > (1798) c1(ccc(cc1)c1sc(cc1)c1ccc(cc1)C#N)C#N > (1798) 4-[5-(4-cyanophenyl)-2-thienyl]benzenecarbonitrile > (1798) 2 > (1798) 4 > (1798) 0 > (1798) -4.84784746170044 > (1798) 5.01188468933105 > (1798) 0 > (1798) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 1.4500 0.0000 C 0 0 0 0 0 0 0.8300 1.4500 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 1.6700 0.0000 0.0000 C 0 0 0 0 0 0 1.6700 -0.9700 0.0000 C 0 0 0 0 0 0 2.5100 -1.4500 0.0000 C 0 0 0 0 0 0 3.3500 -0.9700 0.0000 C 0 0 0 0 0 0 3.3500 0.0000 0.0000 C 0 0 0 0 0 0 2.5100 0.4800 0.0000 C 0 0 0 0 0 0 4.1800 -1.4500 0.0000 F 0 0 0 0 0 0 -1.6700 0.0000 0.0000 C 0 0 0 0 0 0 -2.5100 0.4900 0.0000 C 0 0 0 0 0 0 -3.3500 0.0000 0.0000 C 0 0 0 0 0 0 -3.3500 -0.9600 0.0000 C 0 0 0 0 0 0 -2.5100 -1.4500 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 C 0 0 0 0 0 0 -4.1800 -1.4500 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 13 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (1799) R255904 > (1799) C16H10F2S > (1799) 272.318206787109 > (1799) > (1799) 23 > (1799) G > (1799) 6 > (1799) MyriaScreenII > (1799) http://myriascreen.com/ > (1799) s1c(ccc1c1ccc(cc1)F)c1ccc(cc1)F > (1799) 2,5-bis(4-fluorophenyl)thiophene > (1799) 0 > (1799) 3 > (1799) 0 > (1799) -5.07059478759766 > (1799) 6.29284811019897 > (1799) 0 > (1799) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 O 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 2.7500 0.0000 C 0 0 0 0 0 0 -0.8700 3.2500 0.0000 C 0 0 0 0 0 0 -1.7300 2.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 2.6000 -2.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -3.2500 0.0000 O 0 0 0 0 0 0 4.3300 -2.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -2.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -3.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -2.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 2 0 4 13 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (1800) R256153 > (1800) C23H19NO2 > (1800) 341.409393310547 > (1800) > (1800) 23 > (1800) H > (1800) 6 > (1800) MyriaScreenII > (1800) http://myriascreen.com/ > (1800) C1=C(OC(=NC1c1ccccc1)c1ccc(cc1)OC)c1ccccc1 > (1800) 1-(4,6-diphenyl(4H-1,3-oxazin-2-yl))-4-methoxybenzene > (1800) 3 > (1800) 3 > (1800) 0 > (1800) -5.72139263153076 > (1800) 6.80305957794189 > (1800) 2 > (1800) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.3100 0.2600 0.0000 C 0 0 0 0 0 0 -0.4500 -0.2200 0.0000 N 0 0 0 0 0 0 0.4200 0.2600 0.0000 N 0 0 0 0 0 0 1.2800 -0.2200 0.0000 C 0 0 0 0 0 0 2.1500 0.2600 0.0000 C 0 0 0 0 0 0 3.0400 -0.2200 0.0000 C 0 0 0 0 0 0 3.9100 0.2600 0.0000 C 0 0 0 0 0 0 3.9100 1.2800 0.0000 C 0 0 0 0 0 0 3.0400 1.7600 0.0000 C 0 0 0 0 0 0 2.1500 1.2800 0.0000 C 0 0 0 0 0 0 4.7500 1.7800 0.0000 F 0 0 0 0 0 0 1.2800 -1.2200 0.0000 O 0 0 0 0 0 0 -2.1700 -0.2600 0.0000 C 0 0 0 0 0 0 -3.0400 0.2600 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2600 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2600 0.0000 C 0 0 0 0 0 0 -3.0400 -1.7400 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2600 0.0000 C 0 0 0 0 0 0 -4.7500 -1.7800 0.0000 F 0 0 0 0 0 0 -1.3100 1.2800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 20 2 0 2 3 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 M END > (1801) ST040361 > (1801) C14H10F2N2O2 > (1801) 276.242492675781 > (1801) > (1801) 23 > (1801) A > (1801) 7 > (1801) MyriaScreenII > (1801) http://myriascreen.com/ > (1801) C(NNC(c1ccc(cc1)F)=O)(c1ccc(cc1)F)=O > (1801) (4-fluorophenyl)-N-[(4-fluorophenyl)carbonylamino]carboxamide > (1801) 4 > (1801) 4 > (1801) 1 > (1801) -3.46642398834229 > (1801) 1.82781863212585 > (1801) 2 > (1801) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 2.7500 -0.9700 0.0000 S 0 0 0 0 0 0 3.7600 -1.1700 0.0000 N 0 0 0 0 0 0 4.4000 -0.4300 0.0000 C 0 0 0 0 0 0 5.3700 -0.6000 0.0000 N 0 0 0 0 0 0 5.8400 0.2600 0.0000 O 0 0 0 0 0 0 5.1600 0.9900 0.0000 C 0 0 0 0 0 0 4.2700 0.5400 0.0000 C 0 0 0 0 0 0 5.3400 1.9800 0.0000 C 0 0 0 0 0 0 1.7500 -0.7600 0.0000 C 0 0 0 0 0 0 1.4300 0.1700 0.0000 C 0 0 0 0 0 0 0.4600 0.4200 0.0000 C 0 0 0 0 0 0 -0.1900 -0.3000 0.0000 C 0 0 0 0 0 0 -1.2200 -0.1000 0.0000 N 0 0 0 0 0 0 -1.8700 -0.8800 0.0000 C 0 0 0 0 0 0 -2.8700 -0.7200 0.0000 C 0 0 0 0 0 0 -3.2100 0.2200 0.0000 C 0 0 0 0 0 0 -4.1900 0.3700 0.0000 C 0 0 0 0 0 0 -4.8500 -0.3900 0.0000 C 0 0 0 0 0 0 -4.4900 -1.3100 0.0000 C 0 0 0 0 0 0 -3.5100 -1.4700 0.0000 C 0 0 0 0 0 0 -5.8400 -0.2300 0.0000 Cl 0 0 0 0 0 0 -2.5800 0.9900 0.0000 Cl 0 0 0 0 0 0 -1.5600 -1.8200 0.0000 O 0 0 0 0 0 0 0.1100 -1.2800 0.0000 C 0 0 0 0 0 0 1.0600 -1.4800 0.0000 C 0 0 0 0 0 0 2.9600 0.0200 0.0000 O 0 0 0 0 0 0 2.5500 -1.9800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 26 2 0 1 27 2 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 9 10 1 0 9 25 2 0 10 11 2 0 11 12 1 0 12 13 1 0 12 24 2 0 13 14 1 0 14 15 1 0 14 23 2 0 15 16 2 0 15 20 1 0 16 17 1 0 16 22 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 24 25 1 0 M END > (1802) ST040386 > (1802) C17H13Cl2N3O4S > (1802) 426.279449462891 > (1802) > (1802) 23 > (1802) B > (1802) 7 > (1802) MyriaScreenII > (1802) http://myriascreen.com/ > (1802) S(Nc1noc(c1)C)(c1ccc(NC(c2c(cc(cc2)Cl)Cl)=O)cc1)(=O)=O > (1802) (2,4-dichlorophenyl)-N-(4-{[(5-methylisoxazol-3-yl)amino]sulfonyl}phenyl)carbo xamide > (1802) 7 > (1802) 4 > (1802) 1 > (1802) -4.71058416366577 > (1802) 3.83389163017273 > (1802) 4 > (1802) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.0100 0.0100 0.0000 C 0 0 0 0 0 0 -0.8600 0.5200 0.0000 N 0 0 0 0 0 0 -1.7500 0.0100 0.0000 C 0 0 0 0 0 0 -2.6000 0.5200 0.0000 N 0 0 0 0 0 0 -3.4700 0.0100 0.0000 C 0 0 0 0 0 0 -3.4700 -0.9900 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7500 -0.9900 0.0000 C 0 0 0 0 0 0 0.8800 0.5200 0.0000 N 0 0 0 0 0 0 1.7500 0.0100 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.5000 0.0000 C 0 0 0 0 0 0 3.4700 -0.0100 0.0000 C 0 0 0 0 0 0 3.4700 -0.9900 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 1.7500 -0.9800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 17 2 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 10 16 2 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (1803) ST040388 > (1803) C13H13N3O > (1803) 227.265838623047 > (1803) > (1803) 23 > (1803) C > (1803) 7 > (1803) MyriaScreenII > (1803) http://myriascreen.com/ > (1803) C(Nc1ncccc1)(Nc1c(C)cccc1)=O > (1803) [(2-methylphenyl)amino]-N-(2-pyridyl)carboxamide > (1803) 4 > (1803) 4 > (1803) 0 > (1803) -3.65497970581055 > (1803) 2.43618106842041 > (1803) 1 > (1803) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.2100 0.2700 0.0000 C 0 0 0 0 0 0 -2.2200 -0.7300 0.0000 C 0 0 0 0 0 0 -1.4200 -1.3200 0.0000 S 0 0 0 0 0 0 -1.7700 -2.2400 0.0000 C 0 0 0 0 0 0 -2.7600 -2.2600 0.0000 C 0 0 0 0 0 0 -3.0400 -1.2800 0.0000 C 0 0 0 0 0 0 -1.3300 0.7800 0.0000 N 0 0 0 0 0 0 -0.4600 0.2700 0.0000 N 0 0 0 0 0 0 0.4400 0.7800 0.0000 C 0 0 0 0 0 0 1.3000 0.2900 0.0000 C 0 0 0 0 0 0 2.1600 0.7900 0.0000 C 0 0 0 0 0 0 2.1400 1.7800 0.0000 C 0 0 0 0 0 0 1.2700 2.2600 0.0000 O 0 0 0 0 0 0 3.0100 2.2300 0.0000 O 0 0 0 0 0 0 3.0400 0.3100 0.0000 C 0 0 0 0 0 0 3.0600 -0.6900 0.0000 C 0 0 0 0 0 0 2.2000 -1.2000 0.0000 C 0 0 0 0 0 0 1.3200 -0.7100 0.0000 C 0 0 0 0 0 0 0.4400 1.7900 0.0000 O 0 0 0 0 0 0 -3.0600 0.7800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 20 2 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 10 18 2 0 11 12 1 0 11 15 2 0 12 13 2 0 12 14 1 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (1804) ST040451 > (1804) C13H10N2O4S > (1804) 290.299468994141 > (1804) > (1804) 23 > (1804) D > (1804) 7 > (1804) MyriaScreenII > (1804) http://myriascreen.com/ > (1804) C(c1sccc1)(NNC(c1c(C(=O)O)cccc1)=O)=O > (1804) 2-[N-(2-thienylcarbonylamino)carbamoyl]benzoic acid > (1804) 6 > (1804) 4 > (1804) 5 > (1804) -3.22298741340637 > (1804) 1.27633392810822 > (1804) 4 > (1804) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -3.9100 -1.7400 0.0000 C 0 0 0 0 0 0 -3.9100 -0.7600 0.0000 N 0 0 0 0 0 0 -3.0400 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0400 0.7600 0.0000 C 0 0 0 0 0 0 -2.1800 1.2500 0.0000 C 0 0 0 0 0 0 -1.3100 0.7600 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.7600 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7300 0.0000 C 0 0 0 0 0 0 2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 3.0400 -0.7300 0.0000 N 0 0 0 0 0 0 3.9100 -0.2500 0.0000 C 0 0 0 0 0 0 4.7700 -0.7300 0.0000 O 0 0 0 0 0 0 3.9100 0.7600 0.0000 O 0 0 0 0 0 0 3.0400 1.2500 0.0000 C 0 0 0 0 0 0 3.0400 2.2600 0.0000 C 0 0 0 0 0 0 2.1600 0.7600 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -1.3100 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1800 -0.7300 0.0000 C 0 0 0 0 0 0 -4.7700 -2.2600 0.0000 O 0 0 0 0 0 0 -3.0400 -2.2600 0.0000 O 0 0 0 0 0 0 -2.1800 -1.7400 0.0000 C 0 0 0 0 0 0 -1.3100 -2.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 22 2 0 1 23 1 0 2 3 1 0 3 4 2 0 3 21 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 20 1 0 7 8 1 0 8 9 2 0 8 19 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 18 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 18 19 2 0 20 21 2 0 23 24 1 0 24 25 1 0 M END > (1805) ST040455 > (1805) C19H22N2O4 > (1805) 342.394744873047 > (1805) > (1805) 23 > (1805) E > (1805) 7 > (1805) MyriaScreenII > (1805) http://myriascreen.com/ > (1805) C(Nc1ccc(cc1)Cc1ccc(NC(=O)OCC)cc1)(=O)OCC > (1805) ethoxy-N-(4-{[4-(ethoxycarbonylamino)phenyl]methyl}phenyl)carboxamide > (1805) 6 > (1805) 4 > (1805) 4 > (1805) -4.89593887329102 > (1805) 4.69914674758911 > (1805) 4 > (1805) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.4300 -0.5100 0.0000 C 0 0 0 0 0 0 1.3000 -1.0100 0.0000 N 0 0 0 0 0 0 2.1700 -0.5100 0.0000 C 0 0 0 0 0 0 2.1700 0.5100 0.0000 C 0 0 0 0 0 0 3.0400 1.0000 0.0000 C 0 0 0 0 0 0 3.9100 0.5100 0.0000 C 0 0 0 0 0 0 3.9100 -0.5100 0.0000 C 0 0 0 0 0 0 3.0400 -1.0100 0.0000 C 0 0 0 0 0 0 3.0400 -1.9900 0.0000 O 0 0 0 0 0 0 3.9100 -2.4900 0.0000 C 0 0 0 0 0 0 3.0400 1.9900 0.0000 O 0 0 0 0 0 0 3.9100 2.4900 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0100 0.0000 N 0 0 0 0 0 0 -1.3000 -0.5100 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0100 0.0000 C 0 0 0 0 0 0 -3.0400 -0.5100 0.0000 C 0 0 0 0 0 0 -3.0400 0.4800 0.0000 C 0 0 0 0 0 0 -3.9100 1.0000 0.0000 Cl 0 0 0 0 0 0 -2.1700 0.9700 0.0000 C 0 0 0 0 0 0 -1.3000 0.4800 0.0000 C 0 0 0 0 0 0 0.4300 0.4800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 21 2 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 11 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 11 12 1 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 M END > (1806) ST040461 > (1806) C15H15ClN2O3 > (1806) 306.748474121094 > (1806) > (1806) 23 > (1806) F > (1806) 7 > (1806) MyriaScreenII > (1806) http://myriascreen.com/ > (1806) C(Nc1cc(OC)ccc1OC)(Nc1ccc(cc1)Cl)=O > (1806) N-(2,5-dimethoxyphenyl)[(4-chlorophenyl)amino]carboxamide > (1806) 5 > (1806) 4 > (1806) 2 > (1806) -4.32750797271729 > (1806) 3.90691900253296 > (1806) 3 > (1806) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -2.1800 1.4900 0.0000 C 0 0 0 0 0 0 -1.3300 0.9900 0.0000 N 0 0 0 0 0 0 -1.3300 -0.0400 0.0000 N 0 0 0 0 0 0 -0.4600 -0.5300 0.0000 C 0 0 0 0 0 0 -0.4600 -1.5200 0.0000 O 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 0.4200 0.9900 0.0000 O 0 0 0 0 0 0 1.2900 1.4900 0.0000 C 0 0 0 0 0 0 2.1600 0.9900 0.0000 C 0 0 0 0 0 0 3.0300 1.4900 0.0000 C 0 0 0 0 0 0 3.0300 2.4700 0.0000 C 0 0 0 0 0 0 2.1300 2.9700 0.0000 C 0 0 0 0 0 0 1.2900 2.4700 0.0000 C 0 0 0 0 0 0 3.9000 3.0000 0.0000 Cl 0 0 0 0 0 0 2.1600 -0.0400 0.0000 Cl 0 0 0 0 0 0 -2.1600 2.5000 0.0000 N 0 0 0 0 0 0 -3.0400 3.0200 0.0000 C 0 0 0 0 0 0 -3.0300 4.0000 0.0000 C 0 0 0 0 0 0 -3.8800 4.5000 0.0000 C 0 0 0 0 0 0 -4.7400 4.0300 0.0000 C 0 0 0 0 0 0 -5.5900 4.5400 0.0000 F 0 0 0 0 0 0 -4.7600 3.0200 0.0000 C 0 0 0 0 0 0 -3.9100 2.5200 0.0000 C 0 0 0 0 0 0 -3.0400 1.0100 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 24 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 15 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 1 0 17 18 2 0 17 23 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 M END > (1807) ST040464 > (1807) C15H12Cl2FN3O2S > (1807) 388.249114990234 > (1807) > (1807) 23 > (1807) G > (1807) 7 > (1807) MyriaScreenII > (1807) http://myriascreen.com/ > (1807) C(NNC(=O)COc1c(cc(cc1)Cl)Cl)(Nc1ccc(cc1)F)=S > (1807) 2-(2,4-dichlorophenoxy)-N-({[(4-fluorophenyl)amino]thioxomethyl}amino)acetamid e > (1807) 5 > (1807) 4 > (1807) 4 > (1807) -4.10032033920288 > (1807) 2.80490303039551 > (1807) 2 > (1807) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.0100 -0.2700 0.0000 C 0 0 0 0 0 0 -0.8600 0.2400 0.0000 N 0 0 0 0 0 0 -1.7300 -0.2700 0.0000 C 0 0 0 0 0 0 -2.6000 0.2400 0.0000 C 0 0 0 0 0 0 -3.4700 -0.2700 0.0000 C 0 0 0 0 0 0 -3.4700 -1.2600 0.0000 C 0 0 0 0 0 0 -4.3400 -1.7700 0.0000 F 0 0 0 0 0 0 -2.6000 -1.7700 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2600 0.0000 C 0 0 0 0 0 0 0.0100 -1.2500 0.0000 S 0 0 0 0 0 0 0.8800 0.2400 0.0000 N 0 0 0 0 0 0 1.7600 -0.2400 0.0000 C 0 0 0 0 0 0 2.6000 0.2700 0.0000 C 0 0 0 0 0 0 3.4700 -0.2400 0.0000 C 0 0 0 0 0 0 4.3400 0.2700 0.0000 C 0 0 0 0 0 0 4.3100 1.2600 0.0000 C 0 0 0 0 0 0 3.4400 1.7700 0.0000 C 0 0 0 0 0 0 2.6000 1.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (1808) ST040482 > (1808) C14H13FN2S > (1808) 260.335113525391 > (1808) > (1808) 23 > (1808) H > (1808) 7 > (1808) MyriaScreenII > (1808) http://myriascreen.com/ > (1808) C(Nc1ccc(cc1)F)(=S)NCc1ccccc1 > (1808) [(4-fluorophenyl)amino][benzylamino]methane-1-thione > (1808) 2 > (1808) 4 > (1808) 1 > (1808) -4.2144250869751 > (1808) 3.93578743934631 > (1808) 0 > (1808) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 1.7000 0.5600 0.0000 N 0 0 0 0 0 0 1.7000 -0.4500 0.0000 C 0 0 0 0 0 0 0.8400 -0.9600 0.0000 N 0 0 0 0 0 0 -0.0400 -0.4500 0.0000 C 0 0 0 0 0 0 -0.9000 -0.9700 0.0000 C 0 0 0 0 0 0 -1.7900 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6200 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6200 -2.0200 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8900 -1.9600 0.0000 C 0 0 0 0 0 0 -3.4600 -2.5400 0.0000 O 0 0 0 0 0 0 -4.3300 -2.0800 0.0000 C 0 0 0 0 0 0 -0.0400 0.5700 0.0000 O 0 0 0 0 0 0 2.5700 -0.9600 0.0000 C 0 0 0 0 0 0 3.4400 -0.4400 0.0000 C 0 0 0 0 0 0 3.4400 0.5300 0.0000 N 0 0 0 0 0 0 2.5700 1.0600 0.0000 C 0 0 0 0 0 0 2.5700 2.0400 0.0000 O 0 0 0 0 0 0 3.4200 2.5400 0.0000 C 0 0 0 0 0 0 4.3300 -0.9300 0.0000 O 0 0 0 0 0 0 4.3100 -1.9400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 2 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 1 0 M END > (1809) ST040517 > (1809) C14H15N3O4 > (1809) 289.290924072266 > (1809) > (1809) 23 > (1809) A > (1809) 8 > (1809) MyriaScreenII > (1809) http://myriascreen.com/ > (1809) n1c(NC(c2ccc(cc2)OC)=O)cc(nc1OC)OC > (1809) N-(2,6-dimethoxypyrimidin-4-yl)(4-methoxyphenyl)carboxamide > (1809) 7 > (1809) 4 > (1809) 2 > (1809) -3.63390445709229 > (1809) 1.47936856746674 > (1809) 4 > (1809) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 -0.7900 0.0200 0.0000 N 0 0 0 0 0 0 -1.6400 0.5200 0.0000 C 0 0 0 0 0 0 -2.5100 0.0200 0.0000 O 0 0 0 0 0 0 -1.6400 1.5200 0.0000 C 0 0 0 0 0 0 -0.7600 2.0200 0.0000 C 0 0 0 0 0 0 -0.7900 -0.9800 0.0000 C 0 0 0 0 0 0 -1.6600 -1.4800 0.0000 C 0 0 0 0 0 0 -2.5400 -0.9800 0.0000 C 0 0 0 0 0 0 -3.4000 -1.4800 0.0000 C 0 0 0 0 0 0 -3.4000 -2.4900 0.0000 C 0 0 0 0 0 0 -2.5400 -2.9900 0.0000 C 0 0 0 0 0 0 -1.6600 -2.4900 0.0000 C 0 0 0 0 0 0 0.0700 0.5200 0.0000 C 0 0 0 0 0 0 0.9500 0.0200 0.0000 C 0 0 0 0 0 0 1.8000 0.5200 0.0000 N 0 0 0 0 0 0 1.7900 1.5000 0.0000 C 0 0 0 0 0 0 2.6600 1.9900 0.0000 O 0 0 0 0 0 0 0.9300 1.9900 0.0000 C 0 0 0 0 0 0 0.9500 2.9900 0.0000 C 0 0 0 0 0 0 2.6500 0.0000 0.0000 C 0 0 0 0 0 0 2.5600 -1.0000 0.0000 C 0 0 0 0 0 0 3.4000 -1.5300 0.0000 C 0 0 0 0 0 0 3.3500 -2.5300 0.0000 C 0 0 0 0 0 0 2.4300 -2.9900 0.0000 C 0 0 0 0 0 0 1.6000 -2.4300 0.0000 C 0 0 0 0 0 0 1.6700 -1.4600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 13 1 0 2 3 2 0 2 4 1 0 4 5 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 2 0 16 18 1 0 18 19 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (1810) ST040524 > (1810) C22H28N2O2 > (1810) 352.476593017578 > (1810) > (1810) 23 > (1810) B > (1810) 8 > (1810) MyriaScreenII > (1810) http://myriascreen.com/ > (1810) N(C(=O)CC)(Cc1ccccc1)CCN(C(=O)CC)Cc1ccccc1 > (1810) N-benzyl-N-{2-[N-benzylpropanoylamino]ethyl}propanamide > (1810) 4 > (1810) 4 > (1810) 7 > (1810) -4.84341239929199 > (1810) 3.35622549057007 > (1810) 2 > (1810) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.5000 0.0000 N 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 3.0200 0.0000 0.0000 C 0 0 0 0 0 0 3.9100 -0.5000 0.0000 C 0 0 0 0 0 0 3.9100 -1.5000 0.0000 O 0 0 0 0 0 0 4.7600 0.0000 0.0000 N 0 0 0 0 0 0 3.0200 1.0000 0.0000 C 0 0 0 0 0 0 2.1600 1.5000 0.0000 C 0 0 0 0 0 0 -1.2900 1.5000 0.0000 N 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -0.5200 0.0000 F 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 20 2 0 2 3 1 0 3 4 2 0 3 11 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 2 0 7 9 1 0 10 11 2 0 12 13 1 0 13 14 2 0 13 19 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 M END > (1811) ST040544 > (1811) C14H12FN3OS > (1811) 289.333312988281 > (1811) > (1811) 23 > (1811) C > (1811) 8 > (1811) MyriaScreenII > (1811) http://myriascreen.com/ > (1811) C(Nc1ccc(C(=O)N)cc1)(Nc1ccc(cc1)F)=S > (1811) 4-({[(4-fluorophenyl)amino]thioxomethyl}amino)benzamide > (1811) 4 > (1811) 4 > (1811) 0 > (1811) -3.66965889930725 > (1811) 2.44582653045654 > (1811) 1 > (1811) 4 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -0.6800 0.8500 0.0000 C 0 0 0 0 0 0 -1.6800 0.8500 0.0000 C 0 0 0 0 0 0 -2.1800 -0.0200 0.0000 C 0 0 0 0 0 0 -1.6800 -0.8900 0.0000 C 0 0 0 0 0 0 -0.6800 -0.8900 0.0000 C 0 0 0 0 0 0 -0.1800 -0.0200 0.0000 C 0 0 0 0 0 0 0.8100 -0.0200 0.0000 O 0 0 0 0 0 0 1.3100 -0.8600 0.0000 C 0 0 0 0 0 0 2.3100 -0.8600 0.0000 C 0 0 0 0 0 0 2.8100 -0.0200 0.0000 N 0 0 0 0 0 0 3.8000 -0.0300 0.0000 C 0 0 0 0 0 0 3.8000 -1.0300 0.0000 C 0 0 0 0 0 0 3.8300 0.9800 0.0000 C 0 0 0 0 0 0 4.8200 -0.0300 0.0000 C 0 0 0 0 0 0 2.8100 -1.7400 0.0000 O 0 0 0 0 0 0 -3.1800 0.0000 0.0000 Cl 0 0 0 0 0 0 -0.1800 1.7400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 17 1 0 2 3 2 0 3 4 1 0 3 16 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 15 2 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 M END > (1812) ST040545 > (1812) C12H15Cl2NO2 > (1812) 276.162048339844 > (1812) > (1812) 23 > (1812) D > (1812) 8 > (1812) MyriaScreenII > (1812) http://myriascreen.com/ > (1812) c1(cc(Cl)ccc1OCC(NC(C)(C)C)=O)Cl > (1812) 2-(2,4-dichlorophenoxy)-N-(tert-butyl)acetamide > (1812) 3 > (1812) 4 > (1812) 3 > (1812) -4.16929864883423 > (1812) 3.71756505966187 > (1812) 2 > (1812) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.5900 0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 -0.1500 0.0000 N 0 0 0 0 0 0 0.1000 0.1400 0.0000 N 0 0 0 0 0 0 0.8500 -0.5000 0.0000 C 0 0 0 0 0 0 0.6200 -1.4700 0.0000 O 0 0 0 0 0 0 1.7800 -0.1900 0.0000 C 0 0 0 0 0 0 2.5100 -0.8600 0.0000 O 0 0 0 0 0 0 3.4800 -0.5800 0.0000 C 0 0 0 0 0 0 4.2000 -1.2800 0.0000 C 0 0 0 0 0 0 5.1800 -0.9900 0.0000 C 0 0 0 0 0 0 5.4200 -0.0300 0.0000 C 0 0 0 0 0 0 4.6800 0.6600 0.0000 C 0 0 0 0 0 0 3.7200 0.4000 0.0000 C 0 0 0 0 0 0 -2.5800 0.1400 0.0000 C 0 0 0 0 0 0 -2.7300 -0.8200 0.0000 C 0 0 0 0 0 0 -3.6700 -1.1900 0.0000 C 0 0 0 0 0 0 -4.4500 -0.5200 0.0000 C 0 0 0 0 0 0 -4.2700 0.4300 0.0000 C 0 0 0 0 0 0 -3.3400 0.7800 0.0000 C 0 0 0 0 0 0 -5.4200 -0.8600 0.0000 F 0 0 0 0 0 0 -1.4000 1.4700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 21 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 M END > (1813) ST040551 > (1813) C15H13FN2O3 > (1813) 288.278289794922 > (1813) > (1813) 23 > (1813) E > (1813) 8 > (1813) MyriaScreenII > (1813) http://myriascreen.com/ > (1813) C(NNC(=O)COc1ccccc1)(c1ccc(cc1)F)=O > (1813) N-[(4-fluorophenyl)carbonylamino]-2-phenoxyacetamide > (1813) 5 > (1813) 4 > (1813) 3 > (1813) -3.56215500831604 > (1813) 1.79374504089355 > (1813) 3 > (1813) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8300 -0.6000 0.0000 C 0 0 0 0 0 0 -1.6800 -1.1100 0.0000 N 0 0 0 0 0 0 -2.5700 -0.6100 0.0000 C 0 0 0 0 0 0 -3.4300 -1.1100 0.0000 C 0 0 0 0 0 0 -4.3100 -0.6200 0.0000 C 0 0 0 0 0 0 -4.3100 0.3800 0.0000 C 0 0 0 0 0 0 -5.1600 0.8900 0.0000 F 0 0 0 0 0 0 -3.4400 0.8800 0.0000 C 0 0 0 0 0 0 -2.6000 0.4200 0.0000 C 0 0 0 0 0 0 0.0500 -1.0700 0.0000 N 0 0 0 0 0 0 0.8900 -0.5600 0.0000 C 0 0 0 0 0 0 1.7900 -1.0400 0.0000 C 0 0 0 0 0 0 2.6200 -0.4900 0.0000 C 0 0 0 0 0 0 2.5800 0.5100 0.0000 C 0 0 0 0 0 0 3.4300 1.0400 0.0000 N 0 0 0 0 0 0 4.3000 0.5800 0.0000 C 0 0 0 0 0 0 5.1600 1.1100 0.0000 O 0 0 0 0 0 0 4.3500 -0.3900 0.0000 C 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 0.8300 0.4200 0.0000 C 0 0 0 0 0 0 -0.8300 0.4200 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 21 2 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 10 11 1 0 11 12 2 0 11 20 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 2 0 16 18 1 0 19 20 2 0 M END > (1814) ST040563 > (1814) C15H14FN3OS > (1814) 303.360168457031 > (1814) > (1814) 23 > (1814) F > (1814) 8 > (1814) MyriaScreenII > (1814) http://myriascreen.com/ > (1814) C(Nc1ccc(cc1)F)(Nc1ccc(NC(=O)C)cc1)=S > (1814) N-[4-({[(4-fluorophenyl)amino]thioxomethyl}amino)phenyl]acetamide > (1814) 4 > (1814) 4 > (1814) 0 > (1814) -3.96044564247131 > (1814) 2.68365120887756 > (1814) 1 > (1814) 3 $$$$ 12131116032D http://www.chemnavigator.com 30 31 0 0 0 0 0 0 0 0999 V2000 -2.5900 -1.0100 0.0000 C 0 0 0 0 0 0 -1.7100 -0.5000 0.0000 N 0 0 0 0 0 0 -1.7100 0.5000 0.0000 N 0 0 0 0 0 0 -0.8500 1.0000 0.0000 C 0 0 0 0 0 0 -0.8500 1.9900 0.0000 O 0 0 0 0 0 0 0.0100 0.5000 0.0000 C 0 0 0 0 0 0 0.0100 -0.5000 0.0000 C 0 0 0 0 0 0 0.8800 -1.0100 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 N 0 0 0 0 0 0 1.7300 0.5000 0.0000 N 0 0 0 0 0 0 2.5900 1.0000 0.0000 C 0 0 0 0 0 0 2.5900 1.9900 0.0000 O 0 0 0 0 0 0 3.4500 0.5000 0.0000 C 0 0 0 0 0 0 3.4500 -0.5000 0.0000 O 0 0 0 0 0 0 4.3200 -1.0100 0.0000 C 0 0 0 0 0 0 5.1800 -0.5000 0.0000 C 0 0 0 0 0 0 6.0400 -1.0100 0.0000 C 0 0 0 0 0 0 6.0400 -2.0100 0.0000 C 0 0 0 0 0 0 5.1700 -2.5100 0.0000 C 0 0 0 0 0 0 4.3100 -2.0100 0.0000 C 0 0 0 0 0 0 0.8800 -2.0100 0.0000 O 0 0 0 0 0 0 -2.5900 -2.0100 0.0000 O 0 0 0 0 0 0 -3.4500 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4400 0.5000 0.0000 O 0 0 0 0 0 0 -4.3200 1.0100 0.0000 C 0 0 0 0 0 0 -5.1800 0.5100 0.0000 C 0 0 0 0 0 0 -6.0400 1.0100 0.0000 C 0 0 0 0 0 0 -6.0400 2.0200 0.0000 C 0 0 0 0 0 0 -5.1800 2.5100 0.0000 C 0 0 0 0 0 0 -4.3200 2.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 22 2 0 1 23 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 21 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 30 2 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 M END > (1815) ST040590 > (1815) C20H22N4O6 > (1815) 414.418029785156 > (1815) > (1815) 23 > (1815) G > (1815) 8 > (1815) MyriaScreenII > (1815) http://myriascreen.com/ > (1815) C(NNC(=O)CCC(NNC(=O)COc1ccccc1)=O)(=O)COc1ccccc1 > (1815) N-(2-phenoxyacetylamino)-N'-(2-phenoxyacetylamino)butane-1,4-diamide > (1815) 10 > (1815) 4 > (1815) 9 > (1815) -3.0945770740509 > (1815) -1.09442067146301 > (1815) 6 > (1815) 4 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.2500 -0.3700 0.0000 S 0 0 0 0 0 0 -1.2400 -0.4300 0.0000 C 0 0 0 0 0 0 -0.8000 -1.3300 0.0000 C 0 0 0 0 0 0 0.2000 -1.4000 0.0000 C 0 0 0 0 0 0 0.7400 -0.5600 0.0000 C 0 0 0 0 0 0 1.7500 -0.6300 0.0000 N 0 0 0 0 0 0 2.2900 0.2000 0.0000 C 0 0 0 0 0 0 3.2700 0.1500 0.0000 C 0 0 0 0 0 0 3.9100 -0.6100 0.0000 S 0 0 0 0 0 0 4.8300 -0.2600 0.0000 C 0 0 0 0 0 0 4.8100 0.7400 0.0000 C 0 0 0 0 0 0 3.8200 0.9800 0.0000 C 0 0 0 0 0 0 1.8200 1.1000 0.0000 O 0 0 0 0 0 0 0.2900 0.3100 0.0000 C 0 0 0 0 0 0 -0.6900 0.3800 0.0000 C 0 0 0 0 0 0 -3.2600 -0.3200 0.0000 N 0 0 0 0 0 0 -3.8100 -1.1500 0.0000 C 0 0 0 0 0 0 -4.8300 -1.0900 0.0000 C 0 0 0 0 0 0 -3.6900 0.5600 0.0000 C 0 0 0 0 0 0 -3.1600 1.4000 0.0000 C 0 0 0 0 0 0 -2.3000 -1.4000 0.0000 O 0 0 0 0 0 0 -2.1900 0.6300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 21 2 0 1 22 2 0 2 3 1 0 2 15 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 14 2 0 6 7 1 0 7 8 1 0 7 13 2 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 2 0 11 12 1 0 14 15 1 0 16 17 1 0 16 19 1 0 17 18 1 0 19 20 1 0 M END > (1816) ST040617 > (1816) C15H18N2O3S2 > (1816) 338.451599121094 > (1816) > (1816) 23 > (1816) H > (1816) 8 > (1816) MyriaScreenII > (1816) http://myriascreen.com/ > (1816) S(c1ccc(NC(c2sccc2)=O)cc1)(N(CC)CC)(=O)=O > (1816) N-{4-[(diethylamino)sulfonyl]phenyl}-2-thienylcarboxamide > (1816) 5 > (1816) 4 > (1816) 3 > (1816) -4.28642082214355 > (1816) 2.85022830963135 > (1816) 3 > (1816) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.2900 0.0000 C 0 0 0 0 0 0 0.0100 0.2300 0.0000 N 0 0 0 0 0 0 -0.0100 1.2300 0.0000 C 0 0 0 0 0 0 0.8600 1.7600 0.0000 C 0 0 0 0 0 0 0.8300 2.7800 0.0000 C 0 0 0 0 0 0 1.7200 3.2800 0.0000 C 0 0 0 0 0 0 2.5700 2.7800 0.0000 C 0 0 0 0 0 0 2.5700 1.7600 0.0000 C 0 0 0 0 0 0 1.7200 1.2600 0.0000 C 0 0 0 0 0 0 -1.7200 0.2300 0.0000 O 0 0 0 0 0 0 -0.8700 -1.2700 0.0000 C 0 0 0 0 0 0 -1.7200 -1.7700 0.0000 C 0 0 0 0 0 0 -1.7200 -2.7700 0.0000 C 0 0 0 0 0 0 -2.5700 -3.2400 0.0000 O 0 0 0 0 0 0 -0.8700 -3.2800 0.0000 O 0 0 0 0 0 0 -0.0100 -2.7700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 M END > (1817) ST040632 > (1817) C12H15NO3 > (1817) 221.256042480469 > (1817) > (1817) 23 > (1817) A > (1817) 9 > (1817) MyriaScreenII > (1817) http://myriascreen.com/ > (1817) C(NCc1ccccc1)(=O)CCC(=O)OC > (1817) methyl 3-[N-benzylcarbamoyl]propanoate > (1817) 4 > (1817) 4 > (1817) 5 > (1817) -3.16173028945923 > (1817) 0.77079039812088 > (1817) 3 > (1817) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 0.7200 0.1100 0.0000 C 0 0 0 0 0 0 -0.1900 0.4000 0.0000 N 0 0 0 0 0 0 -0.4200 1.3900 0.0000 N 0 0 0 0 0 0 -1.3800 1.7000 0.0000 C 0 0 0 0 0 0 -1.6000 2.6800 0.0000 O 0 0 0 0 0 0 -2.1200 1.0300 0.0000 C 0 0 0 0 0 0 -1.9000 0.0400 0.0000 O 0 0 0 0 0 0 -2.6400 -0.6200 0.0000 C 0 0 0 0 0 0 -3.5800 -0.3200 0.0000 C 0 0 0 0 0 0 -4.3100 -0.9900 0.0000 C 0 0 0 0 0 0 -4.0900 -1.9900 0.0000 C 0 0 0 0 0 0 -3.1400 -2.2700 0.0000 C 0 0 0 0 0 0 -2.4000 -1.5800 0.0000 C 0 0 0 0 0 0 -4.8300 -2.6800 0.0000 Cl 0 0 0 0 0 0 -3.8300 0.6600 0.0000 Cl 0 0 0 0 0 0 0.9500 -0.8200 0.0000 N 0 0 0 0 0 0 1.9100 -1.1400 0.0000 C 0 0 0 0 0 0 2.1200 -2.1200 0.0000 C 0 0 0 0 0 0 3.0700 -2.4000 0.0000 C 0 0 0 0 0 0 3.8300 -1.7400 0.0000 C 0 0 0 0 0 0 4.8300 -2.0100 0.0000 Cl 0 0 0 0 0 0 3.5900 -0.7700 0.0000 C 0 0 0 0 0 0 2.6400 -0.4700 0.0000 C 0 0 0 0 0 0 1.4800 0.7800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 24 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 15 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 1 0 17 18 2 0 17 23 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 M END > (1818) ST040675 > (1818) C15H12Cl3N3O3 > (1818) 388.636810302734 > (1818) > (1818) 23 > (1818) B > (1818) 9 > (1818) MyriaScreenII > (1818) http://myriascreen.com/ > (1818) C(NNC(=O)COc1c(cc(cc1)Cl)Cl)(Nc1ccc(cc1)Cl)=O > (1818) 2-(2,4-dichlorophenoxy)-N-{[(4-chlorophenyl)amino]carbonylamino}acetamide > (1818) 6 > (1818) 4 > (1818) 4 > (1818) -4.17135763168335 > (1818) 3.11449885368347 > (1818) 3 > (1818) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.8000 -0.5300 0.0000 C 0 0 0 0 0 0 -0.8100 -0.4400 0.0000 C 0 0 0 0 0 0 -0.3900 0.4800 0.0000 N 0 0 0 0 0 0 0.6100 0.5700 0.0000 C 0 0 0 0 0 0 1.1900 -0.2500 0.0000 C 0 0 0 0 0 0 2.1900 -0.1500 0.0000 C 0 0 0 0 0 0 2.5900 0.7600 0.0000 C 0 0 0 0 0 0 2.0200 1.5700 0.0000 C 0 0 0 0 0 0 1.0200 1.4800 0.0000 C 0 0 0 0 0 0 3.6000 0.8700 0.0000 O 0 0 0 0 0 0 4.1900 0.0600 0.0000 C 0 0 0 0 0 0 -0.2300 -1.2500 0.0000 O 0 0 0 0 0 0 -2.3900 -1.3300 0.0000 O 0 0 0 0 0 0 -3.3500 -1.0000 0.0000 C 0 0 0 0 0 0 -3.3300 -0.0200 0.0000 C 0 0 0 0 0 0 -2.3700 0.2800 0.0000 C 0 0 0 0 0 0 -4.1900 -1.5700 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 16 2 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 M END > (1819) ST040704 > (1819) C12H10BrNO3 > (1819) 296.120330810547 > (1819) > (1819) 23 > (1819) C > (1819) 9 > (1819) MyriaScreenII > (1819) http://myriascreen.com/ > (1819) c1(C(Nc2ccc(cc2)OC)=O)oc(Br)cc1 > (1819) (5-bromo(2-furyl))-N-(4-methoxyphenyl)carboxamide > (1819) 4 > (1819) 4 > (1819) 1 > (1819) -3.65738582611084 > (1819) 2.39457654953003 > (1819) 3 > (1819) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 1.7500 -0.4400 0.0000 C 0 0 0 0 0 0 2.7500 -0.4400 0.0000 C 0 0 0 0 0 0 3.2500 -1.3000 0.0000 C 0 0 0 0 0 0 2.7500 -2.1600 0.0000 C 0 0 0 0 0 0 1.7500 -2.1600 0.0000 O 0 0 0 0 0 0 3.2500 -3.0300 0.0000 O 0 0 0 0 0 0 4.2500 -1.3000 0.0000 C 0 0 0 0 0 0 4.7500 -0.4400 0.0000 C 0 0 0 0 0 0 4.2500 0.4400 0.0000 C 0 0 0 0 0 0 3.2500 0.4400 0.0000 C 0 0 0 0 0 0 1.2500 0.4400 0.0000 N 0 0 0 0 0 0 1.7500 1.3000 0.0000 N 0 0 0 0 0 0 1.2500 2.1600 0.0000 C 0 0 0 0 0 0 1.7500 3.0300 0.0000 O 0 0 0 0 0 0 0.2500 2.1600 0.0000 C 0 0 0 0 0 0 -0.2500 1.3000 0.0000 O 0 0 0 0 0 0 -1.2500 1.3000 0.0000 C 0 0 0 0 0 0 -1.7500 2.1600 0.0000 C 0 0 0 0 0 0 -2.7500 2.1600 0.0000 C 0 0 0 0 0 0 -3.2500 1.3000 0.0000 C 0 0 0 0 0 0 -2.7500 0.4400 0.0000 C 0 0 0 0 0 0 -1.7500 0.4400 0.0000 C 0 0 0 0 0 0 -4.2500 1.3000 0.0000 C 0 0 0 0 0 0 -4.7500 2.1600 0.0000 C 0 0 0 0 0 0 -4.2500 3.0300 0.0000 C 0 0 0 0 0 0 -3.2500 3.0300 0.0000 C 0 0 0 0 0 0 -1.2500 3.0300 0.0000 Br 0 0 0 0 0 0 1.2500 -1.3000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 28 2 0 2 3 2 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 18 27 1 0 19 20 1 0 19 26 1 0 20 21 2 0 20 23 1 0 21 22 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (1820) ST040719 > (1820) C20H15BrN2O5 > (1820) 443.253570556641 > (1820) > (1820) 23 > (1820) D > (1820) 9 > (1820) MyriaScreenII > (1820) http://myriascreen.com/ > (1820) C(c1c(C(=O)O)cccc1)(NNC(=O)COc1c(c2ccccc2cc1)Br)=O > (1820) 2-{N-[2-(1-bromo-2-naphthyloxy)acetylamino]carbamoyl}benzoic acid > (1820) 7 > (1820) 4 > (1820) 7 > (1820) -4.47244262695313 > (1820) 3.50727987289429 > (1820) 5 > (1820) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 1.8200 1.1000 0.0000 N 0 0 0 0 0 0 2.2800 0.2300 0.0000 N 0 0 0 0 0 0 3.2700 0.3800 0.0000 C 0 0 0 0 0 0 3.4200 1.3400 0.0000 C 0 0 0 0 0 0 2.5500 1.7900 0.0000 C 0 0 0 0 0 0 2.4100 2.8100 0.0000 C 0 0 0 0 0 0 4.0200 -0.3300 0.0000 C 0 0 0 0 0 0 0.8400 1.2600 0.0000 C 0 0 0 0 0 0 0.4900 2.2000 0.0000 O 0 0 0 0 0 0 0.2500 0.4700 0.0000 C 0 0 0 0 0 0 0.6100 -0.4500 0.0000 C 0 0 0 0 0 0 0.0200 -1.2600 0.0000 C 0 0 0 0 0 0 -0.9900 -1.0700 0.0000 N 0 0 0 0 0 0 -1.3700 -0.1600 0.0000 C 0 0 0 0 0 0 -2.3400 -0.0200 0.0000 C 0 0 0 0 0 0 -2.9600 -0.8100 0.0000 C 0 0 0 0 0 0 -3.9600 -0.6900 0.0000 C 0 0 0 0 0 0 -4.3600 0.2400 0.0000 C 0 0 0 0 0 0 -3.7300 1.0200 0.0000 C 0 0 0 0 0 0 -2.7300 0.9200 0.0000 C 0 0 0 0 0 0 0.3600 -2.2000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 21 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (1821) ST040739 > (1821) C16H19N3O2 > (1821) 285.345886230469 > (1821) > (1821) 23 > (1821) E > (1821) 9 > (1821) MyriaScreenII > (1821) http://myriascreen.com/ > (1821) n1(nc(C)cc1C)C(=O)CCC(NCc1ccccc1)=O > (1821) 4-(3,5-dimethylpyrazolyl)-4-oxo-N-benzylbutanamide > (1821) 5 > (1821) 4 > (1821) 4 > (1821) -3.76284456253052 > (1821) 1.53366017341614 > (1821) 2 > (1821) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 22 0 0 0 0 0 0 0 0999 V2000 -1.8300 0.8200 0.0000 C 0 0 0 0 0 0 -2.6500 0.2400 0.0000 N 0 0 0 0 0 0 -3.5400 0.6300 0.0000 N 0 0 0 0 0 0 -4.3600 0.0300 0.0000 C 0 0 0 0 0 0 -4.2900 -0.9400 0.0000 O 0 0 0 0 0 0 -5.2600 0.4300 0.0000 O 0 0 0 0 0 0 -5.4000 1.4300 0.0000 C 0 0 0 0 0 0 -0.8800 0.3900 0.0000 C 0 0 0 0 0 0 -0.0900 1.0000 0.0000 C 0 0 0 0 0 0 0.8000 0.5800 0.0000 C 0 0 0 0 0 0 0.8800 -0.4000 0.0000 C 0 0 0 0 0 0 1.8200 -0.8300 0.0000 C 0 0 0 0 0 0 2.6900 -0.2100 0.0000 N 0 0 0 0 0 0 3.5900 -0.6400 0.0000 N 0 0 0 0 0 0 4.3900 -0.0200 0.0000 C 0 0 0 0 0 0 4.3200 0.9600 0.0000 O 0 0 0 0 0 0 5.2800 -0.4000 0.0000 O 0 0 0 0 0 0 5.4000 -1.3700 0.0000 C 0 0 0 0 0 0 1.9600 -1.8300 0.0000 O 0 0 0 0 0 0 0.1200 -1.0300 0.0000 C 0 0 0 0 0 0 -0.7800 -0.5900 0.0000 C 0 0 0 0 0 0 -1.9200 1.8300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 22 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 8 21 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 20 1 0 12 13 1 0 12 19 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 20 21 2 0 M END > (1822) ST040757 > (1822) C12H14N4O6 > (1822) 310.266510009766 > (1822) > (1822) 23 > (1822) F > (1822) 9 > (1822) MyriaScreenII > (1822) http://myriascreen.com/ > (1822) C(NNC(=O)OC)(c1ccc(C(NNC(=O)OC)=O)cc1)=O > (1822) N-(methoxycarbonylamino){4-[N-(methoxycarbonylamino)carbamoyl]phenyl}carboxami de > (1822) 10 > (1822) 4 > (1822) 4 > (1822) -2.31772685050964 > (1822) -1.64136457443237 > (1822) 6 > (1822) 4 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -1.7100 0.5600 0.0000 C 0 0 0 0 0 0 -2.5500 1.0900 0.0000 N 0 0 0 0 0 0 -3.4500 0.6000 0.0000 C 0 0 0 0 0 0 -4.3000 1.0900 0.0000 C 0 0 0 0 0 0 -5.1700 0.6200 0.0000 C 0 0 0 0 0 0 -5.2000 -0.3700 0.0000 C 0 0 0 0 0 0 -6.0700 -0.8300 0.0000 F 0 0 0 0 0 0 -4.3300 -0.9100 0.0000 C 0 0 0 0 0 0 -3.4600 -0.4400 0.0000 C 0 0 0 0 0 0 -1.7100 -0.4500 0.0000 O 0 0 0 0 0 0 -0.8300 1.0500 0.0000 C 0 0 0 0 0 0 0.0200 0.5100 0.0000 C 0 0 0 0 0 0 0.9100 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.4800 0.0000 C 0 0 0 0 0 0 2.6300 0.9700 0.0000 N 0 0 0 0 0 0 3.4800 0.4600 0.0000 C 0 0 0 0 0 0 4.3300 0.9400 0.0000 C 0 0 0 0 0 0 5.2000 0.4300 0.0000 C 0 0 0 0 0 0 5.2000 -0.5700 0.0000 C 0 0 0 0 0 0 6.0700 -1.0900 0.0000 F 0 0 0 0 0 0 4.3300 -1.0400 0.0000 C 0 0 0 0 0 0 3.4800 -0.5600 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 23 2 0 15 16 1 0 16 17 1 0 16 22 2 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 M END > (1823) ST040774 > (1823) C17H16F2N2O2 > (1823) 318.323120117188 > (1823) > (1823) 23 > (1823) G > (1823) 9 > (1823) MyriaScreenII > (1823) http://myriascreen.com/ > (1823) C(Nc1ccc(cc1)F)(=O)CCCC(Nc1ccc(cc1)F)=O > (1823) N-(4-fluorophenyl)-N'-(4-fluorophenyl)pentane-1,5-diamide > (1823) 4 > (1823) 4 > (1823) 4 > (1823) -4.24826622009277 > (1823) 3.5649688243866 > (1823) 2 > (1823) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -1.3900 0.1900 0.0000 C 0 0 0 0 0 0 -0.5100 -0.3100 0.0000 N 0 0 0 0 0 0 0.5000 -0.3100 0.0000 N 0 0 0 0 0 0 1.4200 0.0800 0.0000 C 0 0 0 0 0 0 1.5400 1.0900 0.0000 O 0 0 0 0 0 0 2.2500 -0.4800 0.0000 C 0 0 0 0 0 0 3.1400 -0.1000 0.0000 C 0 0 0 0 0 0 3.9400 -0.6700 0.0000 C 0 0 0 0 0 0 3.8600 -1.6700 0.0000 O 0 0 0 0 0 0 4.8500 -0.2500 0.0000 O 0 0 0 0 0 0 -2.2600 -0.3200 0.0000 N 0 0 0 0 0 0 -3.1400 0.1800 0.0000 C 0 0 0 0 0 0 -3.1400 1.1800 0.0000 C 0 0 0 0 0 0 -3.9900 1.6700 0.0000 C 0 0 0 0 0 0 -4.8500 1.1600 0.0000 C 0 0 0 0 0 0 -4.8500 0.1600 0.0000 C 0 0 0 0 0 0 -3.9700 -0.3200 0.0000 C 0 0 0 0 0 0 -1.3900 1.2100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 18 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (1824) ST040775 > (1824) C11H13N3O4 > (1824) 251.242034912109 > (1824) > (1824) 23 > (1824) H > (1824) 9 > (1824) MyriaScreenII > (1824) http://myriascreen.com/ > (1824) C(NNC(=O)CCC(=O)O)(Nc1ccccc1)=O > (1824) 3-{N-[(phenylamino)carbonylamino]carbamoyl}propanoic acid > (1824) 7 > (1824) 4 > (1824) 5 > (1824) -2.33777046203613 > (1824) -1.00650346279144 > (1824) 4 > (1824) 4 $$$$ 12131116032D http://www.chemnavigator.com 29 30 0 0 0 0 0 0 0 0999 V2000 2.1500 0.3700 0.0000 C 0 0 0 0 0 0 1.3400 -0.1700 0.0000 N 0 0 0 0 0 0 0.4600 0.2800 0.0000 C 0 0 0 0 0 0 -0.3900 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2700 0.2100 0.0000 N 0 0 0 0 0 0 -2.1200 -0.3300 0.0000 C 0 0 0 0 0 0 -2.0900 -1.3300 0.0000 O 0 0 0 0 0 0 -3.0500 0.1400 0.0000 C 0 0 0 0 0 0 -3.8600 -0.4100 0.0000 O 0 0 0 0 0 0 -4.7900 0.0500 0.0000 C 0 0 0 0 0 0 -5.6300 -0.4400 0.0000 C 0 0 0 0 0 0 -6.4700 0.0500 0.0000 C 0 0 0 0 0 0 -6.4700 1.0200 0.0000 C 0 0 0 0 0 0 -5.6300 1.5600 0.0000 C 0 0 0 0 0 0 -4.7900 1.0600 0.0000 C 0 0 0 0 0 0 -7.4000 1.5200 0.0000 Cl 0 0 0 0 0 0 -5.6300 -1.4500 0.0000 C 0 0 0 0 0 0 0.3800 1.3000 0.0000 C 0 0 0 0 0 0 2.1100 1.3700 0.0000 O 0 0 0 0 0 0 3.0400 -0.1400 0.0000 C 0 0 0 0 0 0 3.8800 0.4100 0.0000 O 0 0 0 0 0 0 4.7700 -0.1000 0.0000 C 0 0 0 0 0 0 5.6100 0.4100 0.0000 C 0 0 0 0 0 0 6.4700 -0.0500 0.0000 C 0 0 0 0 0 0 6.4700 -1.0600 0.0000 C 0 0 0 0 0 0 5.6100 -1.5600 0.0000 C 0 0 0 0 0 0 4.7700 -1.0600 0.0000 C 0 0 0 0 0 0 7.4000 -1.5600 0.0000 Cl 0 0 0 0 0 0 5.6600 1.4000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 19 2 0 1 20 1 0 2 3 1 0 3 4 1 0 3 18 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 20 21 1 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 23 29 1 0 24 25 2 0 25 26 1 0 25 28 1 0 26 27 2 0 M END > (1825) ST040851 > (1825) C21H24Cl2N2O4 > (1825) 439.338043212891 > (1825) > (1825) 23 > (1825) A > (1825) 10 > (1825) MyriaScreenII > (1825) http://myriascreen.com/ > (1825) C(NC(CNC(=O)COc1c(cc(cc1)Cl)C)C)(=O)COc1c(cc(cc1)Cl)C > (1825) 2-(4-chloro-2-methylphenoxy)-N-{2-[2-(4-chloro-2-methylphenoxy)acetylamino]-is opropyl}acetamide > (1825) 6 > (1825) 4 > (1825) 9 > (1825) -5.18356657028198 > (1825) 4.71059799194336 > (1825) 4 > (1825) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 1.4600 -1.2500 0.0000 C 0 0 0 0 0 0 0.4900 -0.9800 0.0000 N 0 0 0 0 0 0 -0.1800 -1.7000 0.0000 C 0 0 0 0 0 0 -1.1600 -1.4600 0.0000 C 0 0 0 0 0 0 -1.8500 -2.1700 0.0000 N 0 0 0 0 0 0 -2.8300 -1.9100 0.0000 C 0 0 0 0 0 0 -3.0800 -0.9500 0.0000 C 0 0 0 0 0 0 -2.4000 -0.2300 0.0000 C 0 0 0 0 0 0 -2.6600 0.7100 0.0000 C 0 0 0 0 0 0 -3.6300 0.9600 0.0000 C 0 0 0 0 0 0 -4.3200 0.2500 0.0000 C 0 0 0 0 0 0 -4.0500 -0.7100 0.0000 C 0 0 0 0 0 0 -3.9200 1.9400 0.0000 O 0 0 0 0 0 0 -3.1900 2.6500 0.0000 C 0 0 0 0 0 0 -3.5300 -2.6300 0.0000 O 0 0 0 0 0 0 0.0600 -2.6500 0.0000 C 0 0 0 0 0 0 2.2000 -0.5200 0.0000 C 0 0 0 0 0 0 1.9400 0.4100 0.0000 C 0 0 0 0 0 0 2.6400 1.1200 0.0000 C 0 0 0 0 0 0 3.5900 0.8700 0.0000 C 0 0 0 0 0 0 3.8600 -0.0800 0.0000 C 0 0 0 0 0 0 3.1700 -0.7700 0.0000 C 0 0 0 0 0 0 4.3200 1.6200 0.0000 O 0 0 0 0 0 0 4.0500 2.5900 0.0000 C 0 0 0 0 0 0 1.7500 -2.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 25 2 0 2 3 1 0 3 4 1 0 3 16 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 15 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 M END > (1826) ST040856 > (1826) C19H22N2O4 > (1826) 342.394744873047 > (1826) > (1826) 23 > (1826) B > (1826) 10 > (1826) MyriaScreenII > (1826) http://myriascreen.com/ > (1826) C(NC(CNC(c1ccc(cc1)OC)=O)C)(c1ccc(cc1)OC)=O > (1826) (4-methoxyphenyl)-N-{2-[(4-methoxyphenyl)carbonylamino]-isopropyl}carboxamide > (1826) 6 > (1826) 4 > (1826) 3 > (1826) -4.39269304275513 > (1826) 3.20510721206665 > (1826) 4 > (1826) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.2800 0.4400 0.0000 C 0 0 0 0 0 0 0.7700 1.3300 0.0000 O 0 0 0 0 0 0 0.7600 -0.3900 0.0000 N 0 0 0 0 0 0 1.7600 -0.3900 0.0000 C 0 0 0 0 0 0 2.2600 -1.2600 0.0000 C 0 0 0 0 0 0 3.2500 -1.2600 0.0000 C 0 0 0 0 0 0 3.7600 -0.3700 0.0000 C 0 0 0 0 0 0 4.7500 -0.3600 0.0000 C 0 0 0 0 0 0 5.2800 -1.2100 0.0000 C 0 0 0 0 0 0 4.7900 -2.0900 0.0000 C 0 0 0 0 0 0 3.7700 -2.1100 0.0000 C 0 0 0 0 0 0 -0.7200 0.4500 0.0000 C 0 0 0 0 0 0 -1.2500 1.3000 0.0000 O 0 0 0 0 0 0 -2.2200 1.2400 0.0000 C 0 0 0 0 0 0 -2.7600 2.1100 0.0000 C 0 0 0 0 0 0 -3.7700 2.0900 0.0000 C 0 0 0 0 0 0 -4.2400 1.2800 0.0000 C 0 0 0 0 0 0 -3.7000 0.3700 0.0000 C 0 0 0 0 0 0 -2.7100 0.4100 0.0000 C 0 0 0 0 0 0 -5.2800 1.2800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 12 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 M END > (1827) ST040867 > (1827) C17H23NO2 > (1827) 273.375152587891 > (1827) > (1827) 23 > (1827) C > (1827) 10 > (1827) MyriaScreenII > (1827) http://myriascreen.com/ > (1827) C(=O)(NCCC1=CCCCC1)COc1ccc(cc1)C > (1827) N-(2-cyclohex-1-enylethyl)-2-(4-methylphenoxy)acetamide > (1827) 3 > (1827) 4 > (1827) 5 > (1827) -4.68893575668335 > (1827) 4.75450420379639 > (1827) 2 > (1827) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.2800 -0.4300 0.0000 S 0 0 0 0 0 0 -2.3000 -0.4300 0.0000 N 0 0 0 0 0 0 -2.8100 0.4500 0.0000 C 0 0 0 0 0 0 -2.3100 1.2900 0.0000 C 0 0 0 0 0 0 -2.8400 2.1500 0.0000 C 0 0 0 0 0 0 -3.7900 2.1300 0.0000 C 0 0 0 0 0 0 -4.2800 1.2900 0.0000 C 0 0 0 0 0 0 -3.8100 0.4500 0.0000 C 0 0 0 0 0 0 -0.2700 -0.4400 0.0000 C 0 0 0 0 0 0 0.2400 0.4200 0.0000 C 0 0 0 0 0 0 1.2400 0.4400 0.0000 C 0 0 0 0 0 0 1.7800 -0.4300 0.0000 C 0 0 0 0 0 0 2.7700 -0.4300 0.0000 N 0 0 0 0 0 0 3.2700 -1.2800 0.0000 C 0 0 0 0 0 0 4.2800 -1.2800 0.0000 O 0 0 0 0 0 0 2.7700 -2.1500 0.0000 C 0 0 0 0 0 0 1.2500 -1.3100 0.0000 C 0 0 0 0 0 0 0.2600 -1.3200 0.0000 C 0 0 0 0 0 0 -1.2700 0.5900 0.0000 O 0 0 0 0 0 0 -1.2800 -1.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 19 2 0 1 20 2 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 18 2 0 10 11 2 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 1 0 14 15 2 0 14 16 1 0 17 18 1 0 M END > (1828) ST040891 > (1828) C14H20N2O3S > (1828) 296.390472412109 > (1828) > (1828) 23 > (1828) D > (1828) 10 > (1828) MyriaScreenII > (1828) http://myriascreen.com/ > (1828) S(NC1CCCCC1)(c1ccc(NC(=O)C)cc1)(=O)=O > (1828) N-{4-[(cyclohexylamino)sulfonyl]phenyl}acetamide > (1828) 5 > (1828) 4 > (1828) 1 > (1828) -4.00225877761841 > (1828) 2.67755341529846 > (1828) 3 > (1828) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 1.6500 0.1500 0.0000 C 0 0 0 0 0 0 0.7200 -0.1800 0.0000 C 0 0 0 0 0 0 -0.1400 0.3100 0.0000 N 0 0 0 0 0 0 -1.0100 -0.1800 0.0000 C 0 0 0 0 0 0 -1.8800 0.3100 0.0000 C 0 0 0 0 0 0 -2.7500 -0.1900 0.0000 C 0 0 0 0 0 0 -3.6200 0.3400 0.0000 C 0 0 0 0 0 0 -4.4900 -0.1600 0.0000 C 0 0 0 0 0 0 -4.4900 -1.1700 0.0000 C 0 0 0 0 0 0 -5.3600 -1.7000 0.0000 C 0 0 0 0 0 0 -6.2300 -1.2000 0.0000 C 0 0 0 0 0 0 -6.2600 -0.1900 0.0000 C 0 0 0 0 0 0 -5.3900 0.3300 0.0000 C 0 0 0 0 0 0 -1.0100 -1.1700 0.0000 O 0 0 0 0 0 0 0.7200 -1.1500 0.0000 S 0 0 0 0 0 0 1.7000 -1.4400 0.0000 C 0 0 0 0 0 0 2.2600 -0.6500 0.0000 C 0 0 0 0 0 0 3.2700 -0.6200 0.0000 C 0 0 0 0 0 0 3.8000 -1.4600 0.0000 C 0 0 0 0 0 0 4.8100 -1.4000 0.0000 C 0 0 0 0 0 0 5.2700 -0.5100 0.0000 C 0 0 0 0 0 0 4.7200 0.3000 0.0000 C 0 0 0 0 0 0 3.7300 0.2500 0.0000 C 0 0 0 0 0 0 6.2600 -0.3900 0.0000 Cl 0 0 0 0 0 0 1.9200 1.0900 0.0000 C 0 0 0 0 0 0 1.2200 1.7000 0.0000 N 0 0 0 0 0 0 2.9300 1.4400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 17 1 0 1 25 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 25 26 1 0 25 27 2 0 M END > (1829) ST041001 > (1829) C21H19ClN2O2S > (1829) 398.912841796875 > (1829) > (1829) 23 > (1829) E > (1829) 10 > (1829) MyriaScreenII > (1829) http://myriascreen.com/ > (1829) c1(c(scc1c1ccc(cc1)Cl)NC(=O)CCCc1ccccc1)C(=O)N > (1829) 4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxamide > (1829) 4 > (1829) 4 > (1829) 4 > (1829) -5.15999698638916 > (1829) 5.28532266616821 > (1829) 2 > (1829) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 2.1600 -0.5000 0.0000 N 0 0 0 0 0 0 2.1600 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 O 0 0 0 0 0 0 3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.0000 0.0000 O 0 0 0 0 0 0 -0.4300 2.0000 0.0000 Cl 0 0 0 0 0 0 -2.1700 1.0000 0.0000 N 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 16 1 0 4 5 2 0 4 15 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 14 2 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 16 17 1 0 17 18 1 0 17 19 2 0 M END > (1830) ST041075 > (1830) C13H15ClN2O3 > (1830) 282.726470947266 > (1830) > (1830) 23 > (1830) F > (1830) 10 > (1830) MyriaScreenII > (1830) http://myriascreen.com/ > (1830) c1cc(c(cc1C(=O)N1CCOCC1)Cl)NC(C)=O > (1830) N-[2-chloro-4-(morpholin-4-ylcarbonyl)phenyl]acetamide > (1830) 5 > (1830) 4 > (1830) 1 > (1830) -3.27043914794922 > (1830) 0.468661308288574 > (1830) 3 > (1830) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 2.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 2.2500 0.0000 N 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 2.2500 0.0000 N 0 0 0 0 0 0 2.6000 1.7500 0.0000 N 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 3.4600 2.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 S 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 O 0 0 0 0 0 0 -0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 O 0 0 0 0 0 0 -3.4600 0.2500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 18 1 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 1 0 10 11 1 0 10 12 1 0 14 15 1 0 14 17 2 0 15 16 1 0 M END > (1831) ST041091 > (1831) C11H14ClN3O2S > (1831) 287.769866943359 > (1831) > (1831) 23 > (1831) G > (1831) 10 > (1831) MyriaScreenII > (1831) http://myriascreen.com/ > (1831) c1(c(cc(cc1)NC(NN(C)C)=S)C(OC)=O)Cl > (1831) methyl 5-({[(dimethylamino)amino]thioxomethyl}amino)-2-chlorobenzoate > (1831) 5 > (1831) 4 > (1831) 2 > (1831) -3.6618754863739 > (1831) 2.131587266922 > (1831) 2 > (1831) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 N 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 O 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 2.5000 0.0000 C 0 0 0 0 0 0 0.0000 3.5000 0.0000 O 0 0 0 0 0 0 0.0000 0.5000 0.0000 N 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -3.5000 0.0000 I 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 15 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 14 2 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 15 16 1 0 16 17 1 0 16 24 2 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 19 23 1 0 20 21 2 0 21 22 1 0 M END > (1832) ST041094 > (1832) C18H17IN2O3 > (1832) 436.249114990234 > (1832) > (1832) 23 > (1832) H > (1832) 10 > (1832) MyriaScreenII > (1832) http://myriascreen.com/ > (1832) c1cc(c(cc1)C(=O)N1CCOCC1)NC(c1cc(ccc1)I)=O > (1832) (3-iodophenyl)-N-[2-(morpholin-4-ylcarbonyl)phenyl]carboxamide > (1832) 5 > (1832) 4 > (1832) 2 > (1832) -4.73570966720581 > (1832) 3.80975151062012 > (1832) 3 > (1832) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.2500 0.0000 C 0 0 0 0 0 0 -2.1700 2.7500 0.0000 C 0 0 0 0 0 0 -3.0300 2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 2.7500 0.0000 C 0 0 0 0 0 0 0.4300 2.2500 0.0000 O 0 0 0 0 0 0 -0.4300 3.7500 0.0000 N 0 0 0 0 0 0 0.3800 4.3400 0.0000 C 0 0 0 0 0 0 0.0700 5.2900 0.0000 C 0 0 0 0 0 0 -0.9300 5.2900 0.0000 C 0 0 0 0 0 0 -1.2400 4.3400 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 N 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -3.2500 0.0000 C 0 0 0 0 0 0 0.4300 -3.7500 0.0000 C 0 0 0 0 0 0 1.3000 -3.2500 0.0000 C 0 0 0 0 0 0 1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 14 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 15 16 1 0 15 29 2 0 16 17 1 0 16 23 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (1833) ST041097 > (1833) C25H24N2O2 > (1833) 384.477844238281 > (1833) > (1833) 23 > (1833) A > (1833) 11 > (1833) MyriaScreenII > (1833) http://myriascreen.com/ > (1833) c1cc(c(cc1)C(N1CCCC1)=O)NC(=O)C(c1ccccc1)c1ccccc1 > (1833) 2,2-diphenyl-N-[2-(pyrrolidinylcarbonyl)phenyl]acetamide > (1833) 4 > (1833) 3 > (1833) 2 > (1833) -5.74845457077026 > (1833) 6.39715909957886 > (1833) 2 > (1833) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.5800 0.9600 0.0000 C 0 0 0 0 0 0 -1.5800 1.9400 0.0000 C 0 0 0 0 0 0 0.1100 1.9400 0.0000 C 0 0 0 0 0 0 0.6000 2.7900 0.0000 C 0 0 0 0 0 0 0.1100 3.6300 0.0000 N 0 0 0 0 0 0 0.6000 4.4800 0.0000 C 0 0 0 0 0 0 0.1100 5.3300 0.0000 C 0 0 0 0 0 0 -0.8600 5.3300 0.0000 O 0 0 0 0 0 0 -1.3500 4.4800 0.0000 C 0 0 0 0 0 0 -0.8600 3.6300 0.0000 C 0 0 0 0 0 0 1.5800 2.7900 0.0000 O 0 0 0 0 0 0 0.1100 0.9600 0.0000 N 0 0 0 0 0 0 -0.7400 0.4700 0.0000 N 0 0 0 0 0 0 -0.7400 -0.4900 0.0000 C 0 0 0 0 0 0 0.0900 -0.9800 0.0000 N 0 0 0 0 0 0 0.0900 -1.9400 0.0000 C 0 0 0 0 0 0 -0.7400 -2.4300 0.0000 C 0 0 0 0 0 0 -0.7400 -3.3900 0.0000 C 0 0 0 0 0 0 0.0900 -3.8800 0.0000 C 0 0 0 0 0 0 0.9300 -3.3900 0.0000 C 0 0 0 0 0 0 0.9300 -2.4300 0.0000 C 0 0 0 0 0 0 0.0900 -4.8400 0.0000 O 0 0 0 0 0 0 0.9300 -5.3300 0.0000 C 0 0 0 0 0 0 -1.5800 -0.9800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 13 1 0 2 3 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 11 2 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 24 2 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 M END > (1834) ST041100 > (1834) C16H18N4O4 > (1834) 330.343475341797 > (1834) > (1834) 23 > (1834) B > (1834) 11 > (1834) MyriaScreenII > (1834) http://myriascreen.com/ > (1834) c1cc(nn1C(Nc1ccc(cc1)OC)=O)C(=O)N1CCOCC1 > (1834) N-(4-methoxyphenyl)[3-(morpholin-4-ylcarbonyl)pyrazolyl]carboxamide > (1834) 8 > (1834) 4 > (1834) 1 > (1834) -3.94381213188171 > (1834) 1.7764937877655 > (1834) 4 > (1834) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.7800 -2.7200 0.0000 C 0 0 0 0 0 0 -1.7800 -1.7700 0.0000 C 0 0 0 0 0 0 -0.1300 -1.7700 0.0000 C 0 0 0 0 0 0 0.3500 -0.9400 0.0000 C 0 0 0 0 0 0 -0.1300 -0.1100 0.0000 N 0 0 0 0 0 0 0.3500 0.7200 0.0000 C 0 0 0 0 0 0 -0.1300 1.5500 0.0000 C 0 0 0 0 0 0 0.3500 2.3700 0.0000 C 0 0 0 0 0 0 1.3100 2.3700 0.0000 C 0 0 0 0 0 0 1.7800 1.5500 0.0000 C 0 0 0 0 0 0 1.3100 0.7200 0.0000 C 0 0 0 0 0 0 -0.1300 3.2000 0.0000 Br 0 0 0 0 0 0 1.3100 -0.9400 0.0000 O 0 0 0 0 0 0 -0.1300 -2.7200 0.0000 N 0 0 0 0 0 0 -0.9700 -3.2000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 15 1 0 2 3 1 0 3 4 1 0 3 14 2 0 4 5 1 0 4 13 2 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 8 12 1 0 9 10 2 0 10 11 1 0 14 15 1 0 M END > (1835) ST041104 > (1835) C10H8BrN3O > (1835) 266.097137451172 > (1835) > (1835) 23 > (1835) C > (1835) 11 > (1835) MyriaScreenII > (1835) http://myriascreen.com/ > (1835) c1cc(n[nH]1)C(Nc1cc(ccc1)Br)=O > (1835) N-(3-bromophenyl)pyrazol-3-ylcarboxamide > (1835) 4 > (1835) 4 > (1835) 1 > (1835) -3.41746973991394 > (1835) 2.40913987159729 > (1835) 1 > (1835) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.3900 1.9700 0.0000 S 0 0 0 0 0 0 -0.4400 1.7400 0.0000 N 0 0 0 0 0 0 0.2200 2.5100 0.0000 C 0 0 0 0 0 0 1.1800 2.2800 0.0000 N 0 0 0 0 0 0 1.8400 3.0900 0.0000 C 0 0 0 0 0 0 1.5200 3.9600 0.0000 C 0 0 0 0 0 0 0.5400 4.1300 0.0000 C 0 0 0 0 0 0 -0.1000 3.4200 0.0000 N 0 0 0 0 0 0 0.2700 5.1500 0.0000 C 0 0 0 0 0 0 2.8700 3.0500 0.0000 C 0 0 0 0 0 0 -1.6200 0.9300 0.0000 C 0 0 0 0 0 0 -0.9100 0.2500 0.0000 C 0 0 0 0 0 0 -1.1800 -0.6900 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.3700 -1.9800 0.0000 N 0 0 0 0 0 0 -1.6500 -2.6200 0.0000 C 0 0 0 0 0 0 -1.8300 -3.6200 0.0000 C 0 0 0 0 0 0 -2.6600 -4.0600 0.0000 S 0 0 0 0 0 0 -2.6000 -5.1000 0.0000 C 0 0 0 0 0 0 -1.5900 -5.1500 0.0000 C 0 0 0 0 0 0 -1.1200 -4.3400 0.0000 C 0 0 0 0 0 0 -0.7200 -2.2700 0.0000 O 0 0 0 0 0 0 -2.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.7200 0.0000 C 0 0 0 0 0 0 -1.1800 2.9500 0.0000 O 0 0 0 0 0 0 -2.4300 2.1800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 25 2 0 1 26 2 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 2 0 7 8 1 0 7 9 1 0 11 12 2 0 11 24 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 23 1 0 15 16 1 0 16 17 1 0 16 22 2 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 20 21 1 0 23 24 2 0 M END > (1836) ST041115 > (1836) C17H16N4O3S2 > (1836) 388.47119140625 > (1836) > (1836) 23 > (1836) D > (1836) 11 > (1836) MyriaScreenII > (1836) http://myriascreen.com/ > (1836) S(Nc1nc(C)cc(n1)C)(c1ccc(NC(c2sccc2)=O)cc1)(=O)=O > (1836) N-(4-{[(4,6-dimethylpyrimidin-2-yl)amino]sulfonyl}phenyl)-2-thienylcarboxamide > (1836) 7 > (1836) 4 > (1836) 1 > (1836) -4.11594200134277 > (1836) 1.77226257324219 > (1836) 3 > (1836) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -1.5500 0.6200 0.0000 S 0 0 0 0 0 0 -1.3800 1.6100 0.0000 C 0 0 0 0 0 0 -0.4000 1.7500 0.0000 N 0 0 0 0 0 0 0.0400 0.8400 0.0000 N 0 0 0 0 0 0 -0.6600 0.1600 0.0000 C 0 0 0 0 0 0 -0.4900 -0.8400 0.0000 S 0 0 0 0 0 0 0.4500 -1.2100 0.0000 C 0 0 0 0 0 0 0.6100 -2.1900 0.0000 C 0 0 0 0 0 0 1.5400 -2.5500 0.0000 N 0 0 0 0 0 0 1.7000 -3.5500 0.0000 C 0 0 0 0 0 0 2.6300 -3.9100 0.0000 C 0 0 0 0 0 0 2.7900 -4.9000 0.0000 C 0 0 0 0 0 0 2.0100 -5.5300 0.0000 C 0 0 0 0 0 0 2.1600 -6.5100 0.0000 O 0 0 0 0 0 0 3.0900 -6.8900 0.0000 C 0 0 0 0 0 0 3.8800 -6.2500 0.0000 C 0 0 0 0 0 0 3.7200 -5.2500 0.0000 O 0 0 0 0 0 0 1.0800 -5.1500 0.0000 C 0 0 0 0 0 0 0.9300 -4.1700 0.0000 C 0 0 0 0 0 0 -0.1700 -2.8100 0.0000 O 0 0 0 0 0 0 -2.0000 2.3900 0.0000 S 0 0 0 0 0 0 -1.6300 3.3300 0.0000 C 0 0 0 0 0 0 -2.2600 4.1200 0.0000 C 0 0 0 0 0 0 -1.9000 5.0400 0.0000 C 0 0 0 0 0 0 -2.5200 5.8200 0.0000 C 0 0 0 0 0 0 -3.5000 5.6800 0.0000 C 0 0 0 0 0 0 -3.8800 4.7500 0.0000 C 0 0 0 0 0 0 -3.2400 3.9700 0.0000 C 0 0 0 0 0 0 -2.1600 6.7400 0.0000 C 0 0 0 0 0 0 -1.1800 6.8900 0.0000 C 0 0 0 0 0 0 -0.5400 6.1100 0.0000 C 0 0 0 0 0 0 -0.9200 5.1800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 21 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 2 0 10 19 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 2 0 21 22 1 0 22 23 1 0 23 24 1 0 23 28 2 0 24 25 2 0 24 32 1 0 25 26 1 0 25 29 1 0 26 27 2 0 27 28 1 0 29 30 2 0 30 31 1 0 31 32 2 0 M END > (1837) ST041119 > (1837) C23H19N3O3S3 > (1837) 481.620269775391 > (1837) > (1837) 23 > (1837) E > (1837) 11 > (1837) MyriaScreenII > (1837) http://myriascreen.com/ > (1837) s1c(nnc1SCC(Nc1cc2OCCOc2cc1)=O)SCc1c2c(cccc2)ccc1 > (1837) N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[5-(naphthylmethylthio)(1,3,4-thiadiaz ol-2-ylthio)]acetamide > (1837) 6 > (1837) 3 > (1837) 6 > (1837) -5.89122343063354 > (1837) 6.04287481307983 > (1837) 3 > (1837) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 1.0700 1.5200 0.0000 S 0 0 0 0 0 0 2.0100 1.1400 0.0000 C 0 0 0 0 0 0 2.6200 1.8700 0.0000 N 0 0 0 0 0 0 2.1300 2.7300 0.0000 N 0 0 0 0 0 0 1.1600 2.5100 0.0000 C 0 0 0 0 0 0 0.4700 3.2400 0.0000 S 0 0 0 0 0 0 -0.4800 3.0000 0.0000 C 0 0 0 0 0 0 -1.1800 3.7100 0.0000 C 0 0 0 0 0 0 -0.9100 4.6800 0.0000 C 0 0 0 0 0 0 -1.6100 5.4000 0.0000 C 0 0 0 0 0 0 -2.5600 5.1400 0.0000 C 0 0 0 0 0 0 -2.8400 4.1900 0.0000 C 0 0 0 0 0 0 -2.1500 3.4600 0.0000 C 0 0 0 0 0 0 2.2900 0.1700 0.0000 S 0 0 0 0 0 0 1.5900 -0.5400 0.0000 C 0 0 0 0 0 0 1.8800 -1.5100 0.0000 C 0 0 0 0 0 0 1.1800 -2.2400 0.0000 C 0 0 0 0 0 0 0.2000 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4800 -2.7200 0.0000 C 0 0 0 0 0 0 -0.2000 -3.6900 0.0000 C 0 0 0 0 0 0 0.7700 -3.9200 0.0000 C 0 0 0 0 0 0 1.4600 -3.2000 0.0000 C 0 0 0 0 0 0 -0.8900 -4.4400 0.0000 O 0 0 0 0 0 0 -0.5800 -5.4000 0.0000 C 0 0 0 0 0 0 -1.4600 -2.4800 0.0000 O 0 0 0 0 0 0 -1.7400 -1.5100 0.0000 C 0 0 0 0 0 0 2.8400 -1.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 27 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 19 25 1 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 25 26 1 0 M END > (1838) ST041156 > (1838) C19H18N2O3S3 > (1838) 418.561614990234 > (1838) > (1838) 23 > (1838) F > (1838) 11 > (1838) MyriaScreenII > (1838) http://myriascreen.com/ > (1838) s1c(nnc1SCc1ccccc1)SCC(c1cc(OC)c(cc1)OC)=O > (1838) 1-(3,4-dimethoxyphenyl)-2-[5-(phenylmethylthio)(1,3,4-thiadiazol-2-ylthio)]eth an-1-one > (1838) 5 > (1838) 4 > (1838) 8 > (1838) -5.03063154220581 > (1838) 3.9380521774292 > (1838) 3 > (1838) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 1.0500 0.8200 0.0000 N 0 0 0 0 0 0 1.3800 1.7500 0.0000 C 0 0 0 0 0 0 2.3800 1.7300 0.0000 N 0 0 0 0 0 0 2.6700 0.8000 0.0000 N 0 0 0 0 0 0 1.8400 0.2200 0.0000 C 0 0 0 0 0 0 1.8300 -0.7900 0.0000 S 0 0 0 0 0 0 2.7000 -1.2900 0.0000 C 0 0 0 0 0 0 2.6900 -2.3000 0.0000 C 0 0 0 0 0 0 3.5500 -2.8000 0.0000 C 0 0 0 0 0 0 4.4400 -2.3000 0.0000 F 0 0 0 0 0 0 3.5400 -3.8000 0.0000 C 0 0 0 0 0 0 2.6800 -4.3000 0.0000 C 0 0 0 0 0 0 1.8100 -3.8000 0.0000 C 0 0 0 0 0 0 1.8100 -2.8000 0.0000 C 0 0 0 0 0 0 0.8500 2.5900 0.0000 C 0 0 0 0 0 0 -0.1600 2.5400 0.0000 C 0 0 0 0 0 0 -0.7000 3.3800 0.0000 N 0 0 0 0 0 0 -0.2300 4.2500 0.0000 C 0 0 0 0 0 0 0.7700 4.3000 0.0000 C 0 0 0 0 0 0 1.3100 3.4700 0.0000 C 0 0 0 0 0 0 0.1200 0.4900 0.0000 C 0 0 0 0 0 0 -0.0700 -0.4900 0.0000 C 0 0 0 0 0 0 -1.0100 -0.8200 0.0000 C 0 0 0 0 0 0 -1.7700 -0.1900 0.0000 C 0 0 0 0 0 0 -1.5700 0.8300 0.0000 C 0 0 0 0 0 0 -0.6300 1.1400 0.0000 C 0 0 0 0 0 0 -2.7100 -0.5500 0.0000 O 0 0 0 0 0 0 -2.8600 -1.5500 0.0000 C 0 0 0 0 0 0 -3.7900 -1.9200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 27 28 1 0 28 29 1 0 M END > (1839) ST041227 > (1839) C22H19FN4OS > (1839) 406.483612060547 > (1839) > (1839) 23 > (1839) G > (1839) 11 > (1839) MyriaScreenII > (1839) http://myriascreen.com/ > (1839) n1(c(nnc1SCc1c(F)cccc1)c1cnccc1)c1ccc(cc1)OCC > (1839) 4-ethoxy-1-{3-[(2-fluorophenyl)methylthio]-5-(3-pyridyl)(1,2,4-triazol-4-yl)}b enzene > (1839) 5 > (1839) 4 > (1839) 5 > (1839) -5.45391750335693 > (1839) 5.15975189208984 > (1839) 1 > (1839) 0 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 1.7600 0.8000 0.0000 C 0 0 0 0 0 0 2.6300 1.3100 0.0000 C 0 0 0 0 0 0 3.5000 0.8000 0.0000 C 0 0 0 0 0 0 3.5000 -0.2100 0.0000 C 0 0 0 0 0 0 2.6300 -0.7100 0.0000 C 0 0 0 0 0 0 1.7600 -0.2100 0.0000 C 0 0 0 0 0 0 0.8800 -0.6800 0.0000 O 0 0 0 0 0 0 0.0000 -0.1800 0.0000 C 0 0 0 0 0 0 -0.8700 -0.6800 0.0000 C 0 0 0 0 0 0 -1.7500 -0.1800 0.0000 C 0 0 0 0 0 0 -2.6400 -0.6800 0.0000 C 0 0 0 0 0 0 -2.6400 -1.7200 0.0000 C 0 0 0 0 0 0 -1.7500 -2.2200 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7200 0.0000 C 0 0 0 0 0 0 -3.4700 -0.1600 0.0000 S 0 0 0 0 0 0 -2.9500 0.7000 0.0000 O 0 0 0 0 0 0 -3.9800 -1.0000 0.0000 O 0 0 0 0 0 0 -4.3200 0.3800 0.0000 N 0 0 0 0 0 0 -5.2300 -0.0800 0.0000 C 0 0 0 0 0 0 -6.0600 0.4900 0.0000 C 0 0 0 0 0 0 -6.0000 1.4800 0.0000 O 0 0 0 0 0 0 -5.0900 1.9300 0.0000 C 0 0 0 0 0 0 -4.2500 1.3800 0.0000 C 0 0 0 0 0 0 0.0000 0.8100 0.0000 O 0 0 0 0 0 0 4.3700 -0.6900 0.0000 N 0 0 0 0 0 0 5.1600 -0.1900 0.0000 C 0 0 0 0 0 0 5.1700 0.6600 0.0000 C 0 0 0 0 0 0 4.3900 1.2300 0.0000 C 0 0 0 0 0 0 4.7100 2.2200 0.0000 C 0 0 0 0 0 0 5.6800 2.2200 0.0000 C 0 0 0 0 0 0 6.0000 1.2800 0.0000 S 0 0 0 0 0 0 6.0700 -0.6900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 25 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 24 2 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 25 26 1 0 26 27 1 0 26 32 2 0 27 28 2 0 27 31 1 0 28 29 1 0 29 30 2 0 30 31 1 0 M END > (1840) ST041583 > (1840) C22H20N2O6S2 > (1840) 472.542694091797 > (1840) > (1840) 23 > (1840) H > (1840) 11 > (1840) MyriaScreenII > (1840) http://myriascreen.com/ > (1840) c1ccc(NC(c2sccc2)=O)cc1OC(c1cc(S(N2CCOCC2)(=O)=O)ccc1)=O > (1840) 3-(2-thienylcarbonylamino)phenyl 3-(morpholin-4-ylsulfonyl)benzoate > (1840) 8 > (1840) 4 > (1840) 5 > (1840) -4.99200010299683 > (1840) 3.25060153007507 > (1840) 6 > (1840) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 28 0 0 0 0 0 0 0 0999 V2000 -1.2700 1.9500 0.0000 C 0 0 0 0 0 0 -1.2700 0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 N 0 0 0 0 0 0 0.4200 0.9700 0.0000 C 0 0 0 0 0 0 0.4200 1.9500 0.0000 N 0 0 0 0 0 0 1.2700 0.4900 0.0000 C 0 0 0 0 0 0 1.2700 -0.4900 0.0000 C 0 0 0 0 0 0 0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 -0.9700 0.0000 C 0 0 0 0 0 0 -1.2700 -1.9500 0.0000 C 0 0 0 0 0 0 -2.1100 -2.4400 0.0000 C 0 0 0 0 0 0 -2.9500 -1.9500 0.0000 C 0 0 0 0 0 0 -2.9500 -0.9700 0.0000 C 0 0 0 0 0 0 -2.1100 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1100 -0.1400 0.0000 F 0 0 0 0 0 0 2.1100 -0.9700 0.0000 C 0 0 0 0 0 0 2.9500 -0.4900 0.0000 C 0 0 0 0 0 0 2.9500 0.4900 0.0000 C 0 0 0 0 0 0 2.1100 0.9700 0.0000 C 0 0 0 0 0 0 -2.1100 0.4900 0.0000 C 0 0 0 0 0 0 -2.9500 0.9700 0.0000 C 0 0 0 0 0 0 -2.9500 1.9500 0.0000 C 0 0 0 0 0 0 -2.1100 2.4400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 9 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 20 1 0 7 8 1 0 7 17 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (1841) R260320 > (1841) C20H12FN3 > (1841) 313.333892822266 > (1841) > (1841) 24 > (1841) A > (1841) 2 > (1841) MyriaScreenII > (1841) http://myriascreen.com/ > (1841) c12c(n3c(n2)c2c(nc3c3ccccc3F)cccc2)cccc1 > (1841) 6-(2-fluorophenyl)-7-hydrobenzimidazolo[1,2-c]quinazoline > (1841) 3 > (1841) 4 > (1841) 1 > (1841) -5.37185335159302 > (1841) 5.87219619750977 > (1841) 0 > (1841) 0 $$$$ 12131116032D http://www.chemnavigator.com 10 9 0 0 0 0 0 0 0 0999 V2000 -1.5500 1.5700 0.0000 O 0 0 0 0 0 0 -0.7100 0.6100 0.0000 S 0 0 0 0 0 0 0.1500 1.5300 0.0000 O 0 0 0 0 0 0 -1.4700 0.0500 0.0000 C 0 0 0 0 0 0 -1.2100 -0.8100 0.0000 C 0 0 0 0 0 0 -0.2800 -0.8100 0.0000 C 0 0 0 0 0 0 0.0100 0.0500 0.0000 C 0 0 0 0 0 0 0.2500 -1.5700 0.0000 N 0 0 0 0 0 0 -1.7600 -1.5700 0.0000 Cl 0 0 0 0 0 0 1.7600 -0.1000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 2 3 2 0 2 4 1 0 2 7 1 0 4 5 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 8 1 0 M END > (1842) R260452 > (1842) C4H9Cl2NO2S > (1842) 206.092407226563 > (1842) > (1842) 24 > (1842) B > (1842) 2 > (1842) MyriaScreenII > (1842) http://myriascreen.com/ > (1842) O=S1(=O)CC(C(C1)N)Cl.Cl > (1842) 3-amino-4-chlorothiolane-1,1-dione, chloride > (1842) 3 > (1842) 4 > (1842) 0 > (1842) -2.21060061454773 > (1842) -1.36597347259521 > (1842) 2 > (1842) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 0.8800 -0.5900 0.0000 C 0 0 0 0 0 0 0.4500 0.3100 0.0000 C 0 0 0 0 0 0 -0.5300 0.5400 0.0000 N 0 0 0 0 0 0 -1.3100 -0.0900 0.0000 C 0 0 0 0 0 0 -1.3100 -1.0900 0.0000 C 0 0 0 0 0 0 -0.5300 -1.7100 0.0000 N 0 0 0 0 0 0 0.4400 -1.4900 0.0000 C 0 0 0 0 0 0 1.0000 -2.3100 0.0000 C 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 2.4400 -1.3500 0.0000 C 0 0 0 0 0 0 1.8800 -0.5200 0.0000 C 0 0 0 0 0 0 -2.1800 -1.5900 0.0000 C 0 0 0 0 0 0 -3.0400 -1.0900 0.0000 C 0 0 0 0 0 0 -3.0400 -0.0900 0.0000 C 0 0 0 0 0 0 -2.1800 0.4100 0.0000 C 0 0 0 0 0 0 1.3100 0.8100 0.0000 C 0 0 0 0 0 0 1.3100 1.8100 0.0000 C 0 0 0 0 0 0 2.1800 2.3200 0.0000 C 0 0 0 0 0 0 3.0400 1.8200 0.0000 C 0 0 0 0 0 0 3.0400 0.8200 0.0000 C 0 0 0 0 0 0 2.1800 0.3100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 11 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 12 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (1843) R260851 > (1843) C19H18N2 > (1843) 274.365386962891 > (1843) > (1843) 24 > (1843) C > (1843) 2 > (1843) MyriaScreenII > (1843) http://myriascreen.com/ > (1843) C=1(C2C(=Nc3c(N1)cccc3)CCCC2)c1ccccc1 > (1843) 11-phenyl-1,2,3,4,11a-pentahydro-11aH-benzo[b]benzo[1,2-e]1,4-diazepine > (1843) 2 > (1843) 4 > (1843) 0 > (1843) -5.08118963241577 > (1843) 5.64654350280762 > (1843) 0 > (1843) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.0000 0.5000 0.0000 N 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 O 0 0 0 0 0 0 1.7300 2.5000 0.0000 C 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.5000 0.0000 O 0 0 0 0 0 0 4.3300 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 S 0 0 0 0 0 0 -1.7300 0.5000 0.0000 O 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 O 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (1844) R262315 > (1844) C13H15N3O4S > (1844) 309.345916748047 > (1844) > (1844) 24 > (1844) D > (1844) 2 > (1844) MyriaScreenII > (1844) http://myriascreen.com/ > (1844) n1c(nccc1OCCOC)NS(=O)(=O)c1ccccc1 > (1844) [4-(2-methoxyethoxy)pyrimidin-2-yl](phenylsulfonyl)amine > (1844) 7 > (1844) 4 > (1844) 4 > (1844) -3.53392958641052 > (1844) 0.796412169933319 > (1844) 4 > (1844) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.5000 0.0000 N 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 2.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 2.1700 -2.0000 0.0000 O 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (1845) R262528 > (1845) C12H17N3O > (1845) 219.286605834961 > (1845) > (1845) 24 > (1845) E > (1845) 2 > (1845) MyriaScreenII > (1845) http://myriascreen.com/ > (1845) n1cnc(c2c1CCCC2)N1CCOCC1 > (1845) 4-(5,6,7,8-tetrahydroquinazolin-4-yl)morpholine > (1845) 4 > (1845) 4 > (1845) 0 > (1845) -3.68421745300293 > (1845) 2.11743259429932 > (1845) 1 > (1845) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.0300 1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 S 0 0 0 0 0 0 0.4300 0.7500 0.0000 N 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7500 0.0000 N 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.7500 0.0000 N 0 0 0 0 0 0 3.9000 0.7500 0.0000 O 0 0 0 0 0 0 2.1700 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 O 0 0 0 0 0 0 -0.4300 1.2500 0.0000 O 0 0 0 0 0 0 -3.9000 2.2500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 17 2 0 7 18 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > (1846) R262536 > (1846) C11H12N4O3S > (1846) 280.307434082031 > (1846) > (1846) 24 > (1846) F > (1846) 2 > (1846) MyriaScreenII > (1846) http://myriascreen.com/ > (1846) c1(ccc(cc1)S(Nc1nc(cc(n1)O)C)(=O)=O)N > (1846) [(4-aminophenyl)sulfonyl](4-hydroxy-6-methylpyrimidin-2-yl)amine > (1846) 7 > (1846) 4 > (1846) 1 > (1846) -2.82660698890686 > (1846) -0.170626953244209 > (1846) 3 > (1846) 4 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.0300 2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 S 0 0 0 0 0 0 0.4300 1.0000 0.0000 N 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 N 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 N 0 0 0 0 0 0 3.9000 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 O 0 0 0 0 0 0 -0.4300 1.5000 0.0000 O 0 0 0 0 0 0 -3.9000 2.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 18 2 0 7 19 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 15 1 0 16 17 1 0 M END > (1847) R262706 > (1847) C13H16N4O2S > (1847) 292.361785888672 > (1847) > (1847) 24 > (1847) G > (1847) 2 > (1847) MyriaScreenII > (1847) http://myriascreen.com/ > (1847) c1(ccc(cc1)S(Nc1nc(cc(n1)C)CC)(=O)=O)N > (1847) [(4-aminophenyl)sulfonyl](6-ethyl-4-methylpyrimidin-2-yl)amine > (1847) 6 > (1847) 4 > (1847) 1 > (1847) -3.4110848903656 > (1847) 0.96307235956192 > (1847) 2 > (1847) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 N 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 N 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 O 0 0 0 0 0 0 -3.4600 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 N 0 0 0 0 0 0 0.0000 -0.2500 0.0000 S 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 N 0 0 0 0 0 0 0.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0.0000 0.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 18 2 0 10 19 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (1848) R262951 > (1848) C11H12N4O3S > (1848) 280.307434082031 > (1848) > (1848) 24 > (1848) H > (1848) 2 > (1848) MyriaScreenII > (1848) http://myriascreen.com/ > (1848) c1ncnc(c1OC)NS(c1ccc(cc1)N)(=O)=O > (1848) [(4-aminophenyl)sulfonyl](5-methoxypyrimidin-4-yl)amine > (1848) 7 > (1848) 4 > (1848) 1 > (1848) -2.95414209365845 > (1848) -4.64857332408428E-02 > (1848) 3 > (1848) 3 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.8700 0.0000 N 0 0 0 0 0 0 -0.2500 0.8700 0.0000 C 0 0 0 0 0 0 0.2500 0.0000 0.0000 C 0 0 0 0 0 0 -0.2500 -0.8700 0.0000 C 0 0 0 0 0 0 -1.2500 -0.8700 0.0000 N 0 0 0 0 0 0 -1.7500 0.0000 0.0000 C 0 0 0 0 0 0 0.2500 -1.7300 0.0000 O 0 0 0 0 0 0 1.2500 0.0000 0.0000 C 0 0 0 0 0 0 1.7500 0.8700 0.0000 C 0 0 0 0 0 0 1.2500 1.7300 0.0000 C 0 0 0 0 0 0 0.2500 1.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 11 1 0 3 4 1 0 3 8 1 0 4 5 2 0 4 7 1 0 5 6 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > (1849) R263044 > (1849) C8H10N2O > (1849) 150.180282592773 > (1849) > (1849) 24 > (1849) A > (1849) 3 > (1849) MyriaScreenII > (1849) http://myriascreen.com/ > (1849) n1c2c(c(nc1)O)CCCC2 > (1849) 5,6,7,8-tetrahydroquinazolin-4-ol > (1849) 3 > (1849) 4 > (1849) 1 > (1849) -2.88011193275452 > (1849) 1.11488521099091 > (1849) 1 > (1849) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.7300 0.8400 0.0000 C 0 0 0 0 0 0 1.7000 0.8400 0.0000 C 0 0 0 0 0 0 2.1900 1.6800 0.0000 O 0 0 0 0 0 0 1.7000 2.5300 0.0000 C 0 0 0 0 0 0 0.7300 2.5300 0.0000 C 0 0 0 0 0 0 0.2400 1.6800 0.0000 N 0 0 0 0 0 0 -0.7300 1.6800 0.0000 C 0 0 0 0 0 0 -1.2200 2.5300 0.0000 O 0 0 0 0 0 0 -1.2200 0.8400 0.0000 C 0 0 0 0 0 0 -2.1900 0.8400 0.0000 C 0 0 0 0 0 0 -2.1900 -0.8400 0.0000 C 0 0 0 0 0 0 -1.2200 -0.8400 0.0000 C 0 0 0 0 0 0 -0.7300 0.0000 0.0000 C 0 0 0 0 0 0 0.2400 0.0000 0.0000 C 0 0 0 0 0 0 -0.2400 0.8400 0.0000 C 0 0 0 0 0 0 -0.7300 -1.6800 0.0000 C 0 0 0 0 0 0 0.2400 -1.6800 0.0000 O 0 0 0 0 0 0 -1.2200 -2.5300 0.0000 N 0 0 0 0 0 0 -2.1900 -2.5300 0.0000 C 0 0 0 0 0 0 -2.6800 -3.3700 0.0000 C 0 0 0 0 0 0 -2.1900 -4.2100 0.0000 O 0 0 0 0 0 0 -1.2200 -4.2100 0.0000 C 0 0 0 0 0 0 -0.7300 -3.3700 0.0000 C 0 0 0 0 0 0 -1.7000 1.6800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 13 1 0 9 24 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 13 15 1 0 16 17 2 0 16 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (1850) R263168 > (1850) C18H30N2O4 > (1850) 338.447265625 > (1850) > (1850) 24 > (1850) B > (1850) 3 > (1850) MyriaScreenII > (1850) http://myriascreen.com/ > (1850) C1COCCN1C(=O)C1(CCC(C1(C)C)C(=O)N1CCOCC1)C > (1850) morpholin-4-yl 2,2,3-trimethyl-3-(morpholin-4-ylcarbonyl)cyclopentyl ketone > (1850) 6 > (1850) 4 > (1850) 2 > (1850) -4.62666130065918 > (1850) 3.3586094379425 > (1850) 4 > (1850) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 31 0 0 0 0 0 0 0 0999 V2000 -0.6400 1.2800 0.0000 N 0 0 0 0 0 0 -1.4900 1.7700 0.0000 C 0 0 0 0 0 0 -2.3300 1.2800 0.0000 N 0 0 0 0 0 0 -1.4900 -0.1800 0.0000 N 0 0 0 0 0 0 -0.6400 0.3100 0.0000 C 0 0 0 0 0 0 0.2000 -0.1800 0.0000 C 0 0 0 0 0 0 -3.1800 1.7700 0.0000 C 0 0 0 0 0 0 -4.0200 1.2800 0.0000 C 0 0 0 0 0 0 -4.8700 1.7700 0.0000 C 0 0 0 0 0 0 -5.7200 1.2800 0.0000 C 0 0 0 0 0 0 -5.7200 0.3100 0.0000 C 0 0 0 0 0 0 -4.8700 -0.1800 0.0000 C 0 0 0 0 0 0 -4.0200 0.3100 0.0000 C 0 0 0 0 0 0 -4.8700 2.7500 0.0000 F 0 0 0 0 0 0 -1.4900 2.7500 0.0000 C 0 0 0 0 0 0 0.2100 1.7700 0.0000 N 0 0 0 0 0 0 -0.1100 5.3800 0.0000 C 0 0 0 0 0 0 -0.9500 5.8700 0.0000 C 0 0 0 0 0 0 -0.9500 6.8500 0.0000 C 0 0 0 0 0 0 -0.1100 7.3400 0.0000 C 0 0 0 0 0 0 0.7400 6.8500 0.0000 C 0 0 0 0 0 0 0.7400 5.8700 0.0000 C 0 0 0 0 0 0 1.5900 5.3800 0.0000 S 0 0 0 0 0 0 2.4300 5.8700 0.0000 O 0 0 0 0 0 0 1.5900 4.4100 0.0000 O 0 0 0 0 0 0 1.5900 6.3600 0.0000 O 0 0 0 0 0 0 1.5900 7.3400 0.0000 N 0 0 0 0 0 0 -1.8000 5.3800 0.0000 N 0 0 0 0 0 0 -1.8000 4.4100 0.0000 O 0 0 0 0 0 0 -2.6400 5.8700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 2 0 2 15 1 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 12 13 2 0 17 18 2 0 17 22 1 0 18 19 1 0 18 28 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 27 1 0 22 23 1 0 23 24 1 0 23 25 2 0 23 26 2 0 28 29 2 0 28 30 1 0 M CHG 4 3 1 24 -1 28 1 30 -1 M END > (1851) R263664 > (1851) C17H19FN6O5S > (1851) 438.439697265625 > (1851) > (1851) 24 > (1851) C > (1851) 3 > (1851) MyriaScreenII > (1851) http://myriascreen.com/ > (1851) n1(c([n+](nc1C)Cc1c(cccc1)F)C)N.c1c(ccc(c1S([O-])(=O)=O)N)[N+](=O)[O-] > (1851) 1-[(2-fluorophenyl)methyl]-3,5-dimethyl-1,2,4-triazole-4-ylamine, 2-amino-5-ni trobenzenesulfonic acid > (1851) 11 > (1851) 4 > (1851) 2 > (1851) -4.21087121963501 > (1851) 3.91664743423462 > (1851) 5 > (1851) 4 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -4.3300 0.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4700 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -3.4700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.5000 0.0000 N 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 N 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 3.4700 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 S 0 0 0 0 0 0 -1.7300 1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 1 0 12 13 1 0 13 14 2 0 M END > (1852) R264067 > (1852) C11H13N3OS > (1852) 235.309844970703 > (1852) > (1852) 24 > (1852) D > (1852) 3 > (1852) MyriaScreenII > (1852) http://myriascreen.com/ > (1852) c1cccc(c1)C(NNC(NCC=C)=S)=O > (1852) phenyl-N-{[(prop-2-enylamino)thioxomethyl]amino}carboxamide > (1852) 4 > (1852) 4 > (1852) 3 > (1852) -3.09645986557007 > (1852) 1.06317126750946 > (1852) 1 > (1852) 3 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -2.5400 -0.0200 0.0000 C 0 0 0 0 0 0 -2.2500 0.9300 0.0000 C 0 0 0 0 0 0 -1.2400 0.9500 0.0000 C 0 0 0 0 0 0 -0.9200 0.0000 0.0000 C 0 0 0 0 0 0 -1.7200 -0.6000 0.0000 O 0 0 0 0 0 0 -0.0600 -0.5000 0.0000 C 0 0 0 0 0 0 0.8100 0.0000 0.0000 N 0 0 0 0 0 0 1.6800 -0.5000 0.0000 C 0 0 0 0 0 0 2.5400 0.0000 0.0000 C 0 0 0 0 0 0 2.5400 1.0000 0.0000 N 0 0 0 0 0 0 1.6800 1.5000 0.0000 C 0 0 0 0 0 0 0.8100 1.0000 0.0000 C 0 0 0 0 0 0 -0.0600 -1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 13 2 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (1853) R267716 > (1853) C9H12N2O2 > (1853) 180.206558227539 > (1853) > (1853) 24 > (1853) E > (1853) 3 > (1853) MyriaScreenII > (1853) http://myriascreen.com/ > (1853) c1ccc(o1)C(N1CCNCC1)=O > (1853) 2-furyl piperazinyl ketone > (1853) 4 > (1853) 4 > (1853) 1 > (1853) -2.62646913528442 > (1853) -0.313766539096832 > (1853) 2 > (1853) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2200 0.0000 N 0 0 0 0 0 0 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 2.5300 0.7300 0.0000 C 0 0 0 0 0 0 3.3700 0.2400 0.0000 O 0 0 0 0 0 0 2.5300 1.7000 0.0000 O 0 0 0 0 0 0 0.8400 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 2.1900 0.0000 F 0 0 0 0 0 0 0.0000 2.1900 0.0000 F 0 0 0 0 0 0 0.8400 2.6700 0.0000 F 0 0 0 0 0 0 0.8400 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 1.6800 -2.6700 0.0000 C 0 0 0 0 0 0 2.5300 -2.1900 0.0000 C 0 0 0 0 0 0 2.5300 -1.2200 0.0000 C 0 0 0 0 0 0 1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 -2.5300 -1.2200 0.0000 C 0 0 0 0 0 0 -3.3700 -0.7300 0.0000 C 0 0 0 0 0 0 -3.3700 0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 0.7300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 8 10 2 0 11 12 1 0 11 13 1 0 11 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (1854) R269670 > (1854) C18H14F3NO2 > (1854) 333.309906005859 > (1854) > (1854) 24 > (1854) F > (1854) 3 > (1854) MyriaScreenII > (1854) http://myriascreen.com/ > (1854) c12c([nH]c(c2C(CC(O)=O)C(F)(F)F)c2ccccc2)cccc1 > (1854) 4,4,4-trifluoro-3-(2-phenylindol-3-yl)butanoic acid > (1854) 3 > (1854) 4 > (1854) 4 > (1854) -4.89726066589355 > (1854) 5.49320363998413 > (1854) 2 > (1854) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.0800 -1.7400 0.0000 S 0 0 0 0 0 0 -2.9100 -1.2600 0.0000 C 0 0 0 0 0 0 -2.9100 -0.3000 0.0000 C 0 0 0 0 0 0 -1.2500 -0.3000 0.0000 C 0 0 0 0 0 0 -1.2500 -1.2600 0.0000 C 0 0 0 0 0 0 -0.4200 0.1800 0.0000 C 0 0 0 0 0 0 0.4200 -0.3000 0.0000 C 0 0 0 0 0 0 1.2500 0.1800 0.0000 C 0 0 0 0 0 0 1.2500 1.1300 0.0000 C 0 0 0 0 0 0 0.4200 1.6100 0.0000 C 0 0 0 0 0 0 -0.4200 1.1300 0.0000 C 0 0 0 0 0 0 2.0800 1.6100 0.0000 N 0 0 0 0 0 0 2.9100 1.1300 0.0000 O 0 0 0 0 0 0 2.0800 2.5700 0.0000 O 0 0 0 0 0 0 -1.6000 -2.5700 0.0000 O 0 0 0 0 0 0 -2.5600 -2.5700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 2 0 1 16 2 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 14 2 0 M CHG 2 12 1 13 -1 M END > (1855) R270784 > (1855) C10H11NO4S > (1855) 241.267684936523 > (1855) > (1855) 24 > (1855) G > (1855) 3 > (1855) MyriaScreenII > (1855) http://myriascreen.com/ > (1855) S1(CCC(C1)c1ccc(cc1)[N+]([O-])=O)(=O)=O > (1855) 3-(4-nitrophenyl)thiolane-1,1-dione > (1855) 5 > (1855) 4 > (1855) 0 > (1855) -3.29325890541077 > (1855) 1.06170439720154 > (1855) 4 > (1855) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 N 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 N 0 0 0 0 0 0 2.1700 -1.0000 0.0000 O 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 4.7600 -1.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 O 0 0 0 0 0 0 -3.9000 0.5000 0.0000 N 0 0 0 0 0 0 -4.7600 0.0000 0.0000 O 0 0 0 0 0 0 -3.9000 1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 15 16 1 0 15 17 2 0 M CHG 2 15 1 16 -1 M END > (1856) R270865 > (1856) C10H11N3O4 > (1856) 237.21516418457 > (1856) > (1856) 24 > (1856) H > (1856) 3 > (1856) MyriaScreenII > (1856) http://myriascreen.com/ > (1856) c1(ccc(cc1)NC(NOCC=C)=O)[N+]([O-])=O > (1856) N-(4-nitrophenyl)(prop-2-enyloxyamino)carboxamide > (1856) 7 > (1856) 4 > (1856) 3 > (1856) -3.36229705810547 > (1856) 1.85795557498932 > (1856) 4 > (1856) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.9200 0.4800 0.0000 N 0 0 0 0 0 0 -2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 N 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 1.9300 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 1.2500 -0.9600 0.0000 S 0 0 0 0 0 0 2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 2.9200 -0.9600 0.0000 C 0 0 0 0 0 0 3.7500 -0.4800 0.0000 C 0 0 0 0 0 0 2.0800 0.4800 0.0000 C 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 -1.9300 0.0000 C 0 0 0 0 0 0 -3.7500 -0.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 17 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 M END > (1857) R271241 > (1857) C11H16N4O2S > (1857) 268.339813232422 > (1857) > (1857) 24 > (1857) A > (1857) 4 > (1857) MyriaScreenII > (1857) http://myriascreen.com/ > (1857) [nH]1c(n(c2c(c1=O)n(c(n2)SC(CC)C)C)C)=O > (1857) 3,7-dimethyl-8-(methylpropylthio)-1,3,7-trihydropurine-2,6-dione > (1857) 6 > (1857) 4 > (1857) 3 > (1857) -3.58928251266479 > (1857) 1.52215504646301 > (1857) 2 > (1857) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.9100 0.4800 0.0000 N 0 0 0 0 0 0 -2.9100 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 N 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 1.9200 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 1.2500 -0.9600 0.0000 S 0 0 0 0 0 0 2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 2.9100 -0.9600 0.0000 C 0 0 0 0 0 0 3.7400 -0.4800 0.0000 C 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 -1.9200 0.0000 C 0 0 0 0 0 0 -3.7400 -0.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 17 2 0 3 4 1 0 3 16 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (1858) R271276 > (1858) C10H14N4O2S > (1858) 254.312927246094 > (1858) > (1858) 24 > (1858) B > (1858) 4 > (1858) MyriaScreenII > (1858) http://myriascreen.com/ > (1858) [nH]1c(n(c2c(c1=O)n(c(n2)SCCC)C)C)=O > (1858) 3,7-dimethyl-8-propylthio-1,3,7-trihydropurine-2,6-dione > (1858) 6 > (1858) 4 > (1858) 3 > (1858) -3.38048768043518 > (1858) 1.10100924968719 > (1858) 2 > (1858) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -1.8300 0.3900 0.0000 C 0 0 0 0 0 0 -2.3300 1.2500 0.0000 C 0 0 0 0 0 0 -1.6700 1.9800 0.0000 C 0 0 0 0 0 0 -0.7600 1.5800 0.0000 O 0 0 0 0 0 0 -0.8600 0.5900 0.0000 C 0 0 0 0 0 0 -0.0100 0.1000 0.0000 O 0 0 0 0 0 0 0.9800 0.1000 0.0000 P 0 0 0 0 0 0 1.9700 0.1000 0.0000 N 0 0 0 0 0 0 2.4700 -0.7600 0.0000 C 0 0 0 0 0 0 2.4700 0.9500 0.0000 C 0 0 0 0 0 0 0.9800 1.0900 0.0000 O 0 0 0 0 0 0 0.9800 -1.0400 0.0000 N 0 0 0 0 0 0 0.1300 -1.5400 0.0000 C 0 0 0 0 0 0 1.8400 -1.5400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 2 0 7 12 1 0 8 9 1 0 8 10 1 0 12 13 1 0 12 14 1 0 M END > (1859) R277630 > (1859) C8H15N2O3P > (1859) 218.192535400391 > (1859) > (1859) 24 > (1859) C > (1859) 4 > (1859) MyriaScreenII > (1859) http://myriascreen.com/ > (1859) c1ccoc1OP(N(C)C)(=O)N(C)C > (1859) bis(dimethylamino)-2-furyloxyphosphino-1-one > (1859) 5 > (1859) 4 > (1859) 2 > (1859) -3.18384432792664 > (1859) 0.872062861919403 > (1859) 3 > (1859) 0 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 1 0 0 0 0 0999 V2000 -4.6400 -1.8200 0.0000 C 0 0 0 0 0 0 -4.6400 -0.9700 0.0000 O 0 0 0 0 0 0 -3.6500 -2.3900 0.0000 O 0 0 0 0 0 0 -2.6600 -1.8200 0.0000 C 0 0 2 0 0 0 -2.0500 -1.5900 0.0000 H 0 0 0 0 0 0 -1.8600 -2.2800 0.0000 C 0 0 0 0 0 0 -1.0500 -1.8200 0.0000 C 0 0 2 0 0 0 -1.0500 -2.6600 0.0000 H 0 0 0 0 0 0 -1.0500 -0.8800 0.0000 C 0 0 0 0 0 0 -0.2400 -0.4200 0.0000 C 0 0 0 0 0 0 0.5600 -0.8800 0.0000 C 0 0 0 0 0 0 0.5600 -1.8200 0.0000 C 0 0 0 0 0 0 -0.2400 -2.2800 0.0000 C 0 0 0 0 0 0 1.3700 -0.4200 0.0000 C 0 0 0 0 0 0 1.3700 0.5100 0.0000 C 0 0 0 0 0 0 0.5600 0.9800 0.0000 C 0 0 0 0 0 0 -0.2400 0.5100 0.0000 C 0 0 0 0 0 0 2.2900 1.0400 0.0000 C 0 0 0 0 0 0 3.2900 0.4600 0.0000 C 0 0 0 0 0 0 3.2900 -0.4200 0.0000 C 0 0 0 0 0 0 3.0900 1.5900 0.0000 C 0 0 0 0 0 0 3.0300 2.3600 0.0000 C 0 0 0 0 0 0 4.8300 2.5000 0.0000 C 0 0 0 0 0 0 4.8900 1.6600 0.0000 O 0 0 0 0 0 0 4.0800 1.1100 0.0000 C 0 0 0 0 0 0 5.4100 2.9100 0.0000 O 0 0 0 0 0 0 1.3700 1.4500 0.0000 C 0 0 0 0 0 0 1.3700 -1.4100 0.0000 O 0 0 0 0 0 0 -1.8600 -0.4200 0.0000 C 0 0 0 0 0 0 -2.6600 -0.8800 0.0000 C 0 0 0 0 0 0 -1.0500 0.0600 0.0000 C 0 0 0 0 0 0 -5.5500 -2.3400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 32 1 0 4 3 1 0 4 5 1 6 4 6 1 0 4 30 1 0 7 6 1 0 7 8 1 1 7 9 1 0 7 13 1 0 9 10 1 0 9 29 1 0 9 31 1 0 10 11 1 0 10 17 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 14 20 1 0 14 28 1 0 15 16 1 0 15 18 1 0 15 27 1 0 16 17 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 22 2 0 21 25 1 0 22 23 1 0 23 24 1 0 23 26 2 0 24 25 1 0 29 30 1 0 M END > (1860) R277940 > (1860) C25H36O5 > (1860) 416.557830810547 > (1860) > (1860) 24 > (1860) D > (1860) 4 > (1860) MyriaScreenII > (1860) http://myriascreen.com/ > (1860) C(O[C@@H]1C[C@@H]2C(C3C(CC2)C2(C(CC3)(C([C@]3=CC(OC3)=O)CC2)C)O)(CC1)C)(=O)C > (1860) (2S,5S,11S,7R,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo(3-2-hydrofuryl))tetr acyclo[8.7.0.0<2,7>.0<11,15>]heptadec-5-yl acetate > (1860) 5 > (1860) 3 > (1860) 1 > (1860) -5.99202346801758 > (1860) 7.07783985137939 > (1860) 5 > (1860) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 39 0 0 0 0 0 0 0 0999 V2000 -7.5600 -1.2500 0.0000 O 0 0 0 0 0 0 -6.7700 -1.1800 0.0000 C 0 0 0 0 0 0 -6.1400 -0.8200 0.0000 C 0 0 0 0 0 0 -5.4300 -1.2400 0.0000 C 0 0 0 0 0 0 -4.7100 -0.8400 0.0000 C 0 0 0 0 0 0 -4.7000 -0.0200 0.0000 C 0 0 0 0 0 0 -5.4100 0.4000 0.0000 C 0 0 0 0 0 0 -6.1300 0.0000 0.0000 C 0 0 0 0 0 0 -7.9000 -1.9700 0.0000 C 0 0 0 0 0 0 -9.3400 -2.1100 0.0000 C 0 0 0 0 0 0 -9.2100 -3.5400 0.0000 C 0 0 0 0 0 0 -10.4600 -3.6500 0.0000 O 0 0 0 0 0 0 -10.8000 -4.3800 0.0000 C 0 0 0 0 0 0 -10.8000 -5.1100 0.0000 C 0 0 0 0 0 0 -10.0900 -5.5300 0.0000 C 0 0 0 0 0 0 -10.1000 -6.3500 0.0000 C 0 0 0 0 0 0 -10.8100 -6.7600 0.0000 C 0 0 0 0 0 0 -11.5300 -6.3400 0.0000 C 0 0 0 0 0 0 -11.5200 -5.5200 0.0000 C 0 0 0 0 0 0 -8.3800 -4.7100 0.0000 C 0 0 0 0 0 0 -7.2300 -4.3500 0.0000 C 0 0 0 0 0 0 -7.0700 -3.1400 0.0000 C 0 0 0 0 0 0 -8.3700 -2.5400 0.0000 O 0 0 0 0 0 0 -9.8100 -2.6700 0.0000 C 0 0 0 0 0 0 -10.6300 -1.5000 0.0000 O 0 0 0 0 0 0 -9.6800 -4.1100 0.0000 O 0 0 0 0 0 0 -7.3600 -5.1300 0.0000 O 0 0 0 0 0 0 -6.7600 -5.6400 0.0000 C 0 0 0 0 0 0 -6.4400 -6.3000 0.0000 C 0 0 0 0 0 0 -5.6200 -6.3600 0.0000 C 0 0 0 0 0 0 -5.2600 -7.1000 0.0000 C 0 0 0 0 0 0 -5.7200 -7.7800 0.0000 C 0 0 0 0 0 0 -6.5500 -7.7200 0.0000 C 0 0 0 0 0 0 -6.9000 -6.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 9 22 1 0 10 11 1 0 10 25 1 0 11 12 1 0 11 20 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 1 0 20 26 1 0 21 22 1 0 21 27 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 34 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 M END > (1861) R278556 > (1861) C28H28O6 > (1861) 460.526733398438 > (1861) > (1861) 24 > (1861) E > (1861) 4 > (1861) MyriaScreenII > (1861) http://myriascreen.com/ > (1861) O(Cc1ccccc1)C1C2C(OCc3ccccc3)C3C(C1OC(O2)O3)OCc1ccccc1 > (1861) 6,8,9-tris(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.1<3,7>]decane > (1861) 6 > (1861) 4 > (1861) 6 > (1861) -5.34297895431519 > (1861) 3.65431094169617 > (1861) 6 > (1861) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.1600 -0.1200 0.0000 S 0 0 0 0 0 0 0.1600 0.7800 0.0000 O 0 0 0 0 0 0 0.1600 -0.9900 0.0000 O 0 0 0 0 0 0 1.0000 -0.1200 0.0000 N 0 0 0 0 0 0 1.4500 0.6500 0.0000 C 0 0 0 0 0 0 2.4900 1.0200 0.0000 C 0 0 0 0 0 0 3.4500 0.6100 0.0000 C 0 0 0 0 0 0 3.7600 -0.1500 0.0000 S 0 0 0 0 0 0 2.9400 -0.9600 0.0000 C 0 0 0 0 0 0 1.8400 -0.9600 0.0000 C 0 0 0 0 0 0 -0.7600 -0.1200 0.0000 C 0 0 0 0 0 0 -1.2800 0.7800 0.0000 C 0 0 0 0 0 0 -2.3200 0.7800 0.0000 C 0 0 0 0 0 0 -2.8500 -0.1200 0.0000 C 0 0 0 0 0 0 -2.3200 -1.0200 0.0000 C 0 0 0 0 0 0 -1.2800 -1.0200 0.0000 C 0 0 0 0 0 0 -3.7600 -0.0900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 2 0 1 4 1 0 1 11 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (1862) R278734 > (1862) C12H17NO2S2 > (1862) 271.404510498047 > (1862) > (1862) 24 > (1862) F > (1862) 4 > (1862) MyriaScreenII > (1862) http://myriascreen.com/ > (1862) S(=O)(=O)(N1CCCSCC1)c1ccc(cc1)C > (1862) 4-[(4-methylphenyl)sulfonyl]-1,4-thiazaperhydroepine > (1862) 3 > (1862) 4 > (1862) 0 > (1862) -4.12070274353027 > (1862) 2.92618346214294 > (1862) 2 > (1862) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.0600 0.3600 0.0000 S 0 0 0 0 0 0 0.5300 1.3800 0.0000 O 0 0 0 0 0 0 -0.6500 1.3800 0.0000 O 0 0 0 0 0 0 0.6700 -0.0600 0.0000 C 0 0 0 0 0 0 0.6700 -0.9400 0.0000 C 0 0 0 0 0 0 -0.0600 -1.3700 0.0000 C 0 0 0 0 0 0 1.4300 -1.3800 0.0000 C 0 0 0 0 0 0 2.1800 -0.9400 0.0000 C 0 0 0 0 0 0 2.1800 -0.0600 0.0000 C 0 0 0 0 0 0 1.4300 0.3800 0.0000 C 0 0 0 0 0 0 1.4300 1.2300 0.0000 C 0 0 0 0 0 0 2.9200 -1.3700 0.0000 C 0 0 0 0 0 0 -1.0200 -0.1900 0.0000 N 0 0 0 0 0 0 -1.3900 -1.2900 0.0000 C 0 0 0 0 0 0 -2.5800 -1.2900 0.0000 N 0 0 0 0 0 0 -2.9200 -0.1900 0.0000 C 0 0 0 0 0 0 -1.9400 0.5300 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 3 2 0 1 4 1 0 1 13 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 8 12 1 0 9 10 2 0 10 11 1 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (1863) R278904 > (1863) C11H13N3O2S > (1863) 251.309234619141 > (1863) > (1863) 24 > (1863) G > (1863) 4 > (1863) MyriaScreenII > (1863) http://myriascreen.com/ > (1863) S(=O)(=O)(c1c(C)cc(cc1C)C)n1cncn1 > (1863) 1-[(2,4,6-trimethylphenyl)sulfonyl]-1,2,4-triazole > (1863) 5 > (1863) 4 > (1863) 0 > (1863) -3.70096111297607 > (1863) 1.94553256034851 > (1863) 2 > (1863) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 1 0 0 0 0 0999 V2000 -2.1300 -0.3900 0.0000 C 0 0 0 0 0 0 -1.9100 -1.6500 0.0000 C 0 0 1 0 0 0 -1.0800 -1.1700 0.0000 C 0 0 0 0 0 0 -0.2600 -1.6500 0.0000 C 0 0 0 0 0 0 0.5700 -1.1700 0.0000 C 0 0 0 0 0 0 0.5700 -0.2100 0.0000 C 0 0 0 0 0 0 -0.2600 0.2800 0.0000 C 0 0 0 0 0 0 -1.0800 -0.2100 0.0000 C 0 0 0 0 0 0 -1.5400 0.5800 0.0000 O 0 0 0 0 0 0 0.4600 1.0500 0.0000 C 0 0 0 0 0 0 1.4000 0.2800 0.0000 C 0 0 0 0 0 0 2.2300 -0.2100 0.0000 C 0 0 0 0 0 0 2.2300 -1.1700 0.0000 C 0 0 0 0 0 0 1.4000 1.5200 0.0000 C 0 0 0 0 0 0 1.9600 1.8500 0.0000 C 0 0 0 0 0 0 2.7600 1.3800 0.0000 O 0 0 0 0 0 0 3.5700 1.8500 0.0000 C 0 0 0 0 0 0 4.3700 1.3800 0.0000 C 0 0 0 0 0 0 3.5700 3.1000 0.0000 O 0 0 0 0 0 0 0.6000 1.9800 0.0000 O 0 0 0 0 0 0 -0.2600 -2.6200 0.0000 C 0 0 0 0 0 0 -1.0800 -3.1000 0.0000 C 0 0 0 0 0 0 -1.9100 -2.6200 0.0000 C 0 0 0 0 0 0 -2.7400 -3.1000 0.0000 C 0 0 0 0 0 0 -3.5700 -2.6200 0.0000 C 0 0 0 0 0 0 -3.5700 -1.6500 0.0000 C 0 0 0 0 0 0 -2.7400 -1.1700 0.0000 C 0 0 0 0 0 0 -4.3700 -3.0900 0.0000 O 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 23 1 0 2 27 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 13 1 0 6 7 1 0 6 10 1 0 6 11 1 0 7 8 1 0 8 9 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 14 20 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 28 2 0 26 27 1 0 M END > (1864) R278947 > (1864) C23H32O5 > (1864) 388.504089355469 > (1864) > (1864) 24 > (1864) H > (1864) 4 > (1864) MyriaScreenII > (1864) http://myriascreen.com/ > (1864) C[C@@]12C3C(C4C(CC3O)(C)C(CC4)[C@](COC(C)=O)=O)CCC1=CC(CC2)=O > (1864) 2-((1S,10S,11S,14S,15S,17S,2R)-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0. 0<2,7>.0<11,15>]heptadec-6-en-14-yl)-2-oxoethyl acetate > (1864) 5 > (1864) 4 > (1864) 3 > (1864) -4.99994564056396 > (1864) 4.08808374404907 > (1864) 5 > (1864) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 Br 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (1865) R279749 > (1865) C14H13BrN2O2 > (1865) 321.173492431641 > (1865) > (1865) 24 > (1865) A > (1865) 5 > (1865) MyriaScreenII > (1865) http://myriascreen.com/ > (1865) c1ccc(c(c1)Br)NC(NOCc1ccccc1)=O > (1865) N-(2-bromophenyl)[(phenylmethoxy)amino]carboxamide > (1865) 4 > (1865) 4 > (1865) 2 > (1865) -4.32301616668701 > (1865) 4.0975227355957 > (1865) 2 > (1865) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 1 0 0 0 0 0999 V2000 0.5000 0.6500 0.0000 C 0 0 0 0 0 0 0.5000 -0.3200 0.0000 C 0 0 1 0 0 0 1.3400 0.1700 0.0000 C 0 0 2 0 0 0 1.3400 -0.8000 0.0000 H 0 0 0 0 0 0 2.1800 -0.3200 0.0000 C 0 0 2 0 0 0 2.1800 0.6400 0.0000 H 0 0 0 0 0 0 3.0200 0.1700 0.0000 C 0 0 1 0 0 0 3.0200 -0.7400 0.0000 H 0 0 0 0 0 0 3.0200 1.1600 0.0000 C 0 0 1 0 0 0 2.1800 1.6500 0.0000 C 0 0 0 0 0 0 1.3400 1.1600 0.0000 C 0 0 0 0 0 0 3.0200 2.1300 0.0000 C 0 0 0 0 0 0 3.8600 1.6500 0.0000 C 0 0 2 0 0 0 4.4300 1.9700 0.0000 H 0 0 0 0 0 0 4.7000 1.1600 0.0000 C 0 0 0 0 0 0 4.7000 0.1700 0.0000 C 0 0 0 0 0 0 3.8600 2.6000 0.0000 O 0 0 0 0 0 0 2.1800 -1.3000 0.0000 C 0 0 0 0 0 0 1.3400 -1.7900 0.0000 C 0 0 0 0 0 0 0.5000 -1.3000 0.0000 C 0 0 0 0 0 0 -0.3400 -1.7900 0.0000 C 0 0 0 0 0 0 -1.1800 -1.3000 0.0000 C 0 0 0 0 0 0 -1.1800 -0.3200 0.0000 C 0 0 0 0 0 0 -0.3400 0.1700 0.0000 C 0 0 0 0 0 0 -2.0000 -1.7700 0.0000 N 0 0 0 0 0 0 -3.0700 -1.1600 0.0000 N 0 0 0 0 0 0 -3.8800 -1.6300 0.0000 C 0 0 0 0 0 0 -4.7000 -1.1600 0.0000 N 0 0 0 0 0 0 -3.8800 -2.6000 0.0000 S 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 20 1 0 2 24 1 0 3 4 1 6 3 5 1 0 3 11 1 0 5 6 1 1 5 7 1 0 5 18 1 0 7 8 1 6 7 9 1 0 7 16 1 0 9 10 1 0 9 12 1 1 9 13 1 0 10 11 1 0 13 14 1 6 13 15 1 0 13 17 1 0 15 16 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 25 2 0 23 24 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 2 0 M END > (1866) R288276 > (1866) C20H31N3OS > (1866) 361.5517578125 > (1866) > (1866) 24 > (1866) B > (1866) 5 > (1866) MyriaScreenII > (1866) http://myriascreen.com/ > (1866) C[C@@]12[C@@H]3([C@H]([C@H]4([C@@](CC3)(C)[C@H](CC4)O))(CCC1=C/C(CC2)=N C(N)=S)) > (1866) (1S,11S,14S,15S,2R,10R)-5-{[(aminothioxomethyl)amino]azamethylene}-2,15-dimeth yltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-6-en-14-ol > (1866) 4 > (1866) 4 > (1866) 1 > (1866) -5.10951042175293 > (1866) 5.47826147079468 > (1866) 1 > (1866) 4 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -3.0000 0.0000 O 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 3.0000 0.0000 F 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 N 0 0 0 0 0 0 2.1700 -3.0000 0.0000 N 0 0 0 0 0 0 -1.3000 -3.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -3.0000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 3 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (1867) R290106 > (1867) C16H12FN3O > (1867) 281.289306640625 > (1867) > (1867) 24 > (1867) C > (1867) 5 > (1867) MyriaScreenII > (1867) http://myriascreen.com/ > (1867) c12c(OC(=C(C1c1ccc(cc1)F)C#N)N)cc(cc2)N > (1867) 2,7-diamino-4-(4-fluorophenyl)-4H-chromene-3-carbonitrile > (1867) 4 > (1867) 4 > (1867) 0 > (1867) -3.83260655403137 > (1867) 2.55756020545959 > (1867) 1 > (1867) 4 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 O 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 2.7500 0.0000 C 0 0 0 0 0 0 0.4300 3.2500 0.0000 C 0 0 0 0 0 0 1.3000 2.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 3.2500 0.0000 F 0 0 0 0 0 0 2.1600 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 N 0 0 0 0 0 0 2.1600 -1.7500 0.0000 N 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 O 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 O 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -2.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -3.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 14 15 3 0 17 18 2 0 17 25 1 0 18 19 1 0 18 22 1 0 19 20 1 0 20 21 2 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (1868) R290114 > (1868) C19H11FN2O3 > (1868) 334.306427001953 > (1868) > (1868) 24 > (1868) D > (1868) 5 > (1868) MyriaScreenII > (1868) http://myriascreen.com/ > (1868) c12c(OC(=C(C1c1cccc(c1)F)C#N)N)c1c(oc2=O)cccc1 > (1868) 2-amino-4-(3-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile > (1868) 5 > (1868) 4 > (1868) 1 > (1868) -4.30249738693237 > (1868) 3.21840357780457 > (1868) 3 > (1868) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -6.3300 1.1200 0.0000 C 0 0 0 0 0 0 -6.3300 0.1400 0.0000 C 0 0 0 0 0 0 -5.4900 -0.3400 0.0000 C 0 0 0 0 0 0 -4.6400 0.1400 0.0000 C 0 0 0 0 0 0 -4.6400 1.1200 0.0000 C 0 0 0 0 0 0 -5.4900 1.6000 0.0000 C 0 0 0 0 0 0 -2.9500 1.1200 0.0000 C 0 0 0 0 0 0 -2.9500 0.1400 0.0000 N 0 0 0 0 0 0 -3.8000 -0.3400 0.0000 C 0 0 0 0 0 0 -3.8000 -1.3200 0.0000 O 0 0 0 0 0 0 -2.1100 -0.3400 0.0000 C 0 0 0 0 0 0 -1.2700 0.1400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.3400 0.0000 C 0 0 0 0 0 0 0.4200 0.1400 0.0000 N 0 0 0 0 0 0 1.2700 -0.3400 0.0000 C 0 0 0 0 0 0 2.1100 0.1400 0.0000 C 0 0 0 0 0 0 2.9500 -0.3400 0.0000 C 0 0 0 0 0 0 2.9500 -1.3200 0.0000 C 0 0 0 0 0 0 3.8000 -1.8100 0.0000 C 0 0 0 0 0 0 4.6400 -1.3200 0.0000 C 0 0 0 0 0 0 4.6400 -0.3400 0.0000 C 0 0 0 0 0 0 3.8000 0.1400 0.0000 C 0 0 0 0 0 0 5.4900 -1.8100 0.0000 O 0 0 0 0 0 0 6.3300 -1.3200 0.0000 C 0 0 0 0 0 0 -0.4200 -1.3200 0.0000 O 0 0 0 0 0 0 -2.2600 1.8100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 26 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 25 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 M END > (1869) R291439 > (1869) C20H20N2O4 > (1869) 352.389892578125 > (1869) > (1869) 24 > (1869) E > (1869) 5 > (1869) MyriaScreenII > (1869) http://myriascreen.com/ > (1869) c1ccc2c(c1)C(N(C2=O)CCC(NCCc1ccc(cc1)OC)=O)=O > (1869) 3-(1,3-dioxobenzo[c]azolidin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide > (1869) 6 > (1869) 4 > (1869) 4 > (1869) -4.10576009750366 > (1869) 1.67192959785461 > (1869) 4 > (1869) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -1.6900 0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 -0.9800 0.0000 C 0 0 0 0 0 0 0.0000 -0.4900 0.0000 N 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 0.6900 1.1800 0.0000 O 0 0 0 0 0 0 0.8500 -0.9800 0.0000 C 0 0 0 0 0 0 1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 2.5400 -0.9800 0.0000 O 0 0 0 0 0 0 1.6900 0.4900 0.0000 N 0 0 0 0 0 0 2.5400 0.9800 0.0000 C 0 0 0 0 0 0 2.5400 1.9600 0.0000 C 0 0 0 0 0 0 3.3900 2.4400 0.0000 C 0 0 0 0 0 0 3.3900 3.4200 0.0000 C 0 0 0 0 0 0 2.5400 3.9100 0.0000 C 0 0 0 0 0 0 1.7000 3.4200 0.0000 C 0 0 0 0 0 0 1.7000 2.4400 0.0000 C 0 0 0 0 0 0 0.8500 -1.9600 0.0000 C 0 0 0 0 0 0 1.6900 -2.4400 0.0000 C 0 0 0 0 0 0 1.7000 -3.4200 0.0000 C 0 0 0 0 0 0 2.5400 -3.9100 0.0000 C 0 0 0 0 0 0 3.3900 -3.4200 0.0000 C 0 0 0 0 0 0 3.3900 -2.4400 0.0000 C 0 0 0 0 0 0 2.5400 -1.9500 0.0000 C 0 0 0 0 0 0 -0.8500 -1.9600 0.0000 O 0 0 0 0 0 0 -2.5400 -0.9800 0.0000 C 0 0 0 0 0 0 -3.3900 -0.4900 0.0000 C 0 0 0 0 0 0 -3.3900 0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 0.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 29 1 0 2 3 1 0 2 26 1 0 3 4 1 0 3 25 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 18 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (1870) R294306 > (1870) C24H20N2O3 > (1870) 384.434478759766 > (1870) > (1870) 24 > (1870) F > (1870) 5 > (1870) MyriaScreenII > (1870) http://myriascreen.com/ > (1870) c12c(C(N(C2=O)C(C(=O)NCc2ccccc2)Cc2ccccc2)=O)cccc1 > (1870) 2-(1,3-dioxobenzo[c]azolin-2-yl)-3-phenyl-N-benzylpropanamide > (1870) 5 > (1870) 4 > (1870) 3 > (1870) -4.84752321243286 > (1870) 3.4183497428894 > (1870) 3 > (1870) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -3.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -3.0000 0.0000 O 0 0 0 0 0 0 2.1700 -3.0000 0.0000 N 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 N 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 3.0000 0.0000 Cl 0 0 0 0 0 0 2.1700 0.0000 0.0000 Cl 0 0 0 0 0 0 -3.0300 -3.0000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 22 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 14 1 0 8 9 2 0 8 12 1 0 9 10 1 0 9 11 1 0 12 13 3 0 14 15 2 0 14 19 1 0 15 16 1 0 15 21 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (1871) R298042 > (1871) C16H11Cl2N3O > (1871) 332.188354492188 > (1871) > (1871) 24 > (1871) G > (1871) 5 > (1871) MyriaScreenII > (1871) http://myriascreen.com/ > (1871) c1c(cc2c(c1)C(C(=C(O2)N)C#N)c1c(cc(cc1)Cl)Cl)N > (1871) 2,7-diamino-4-(2,4-dichlorophenyl)-4H-chromene-3-carbonitrile > (1871) 4 > (1871) 4 > (1871) 1 > (1871) -4.28784799575806 > (1871) 3.57336211204529 > (1871) 1 > (1871) 4 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 O 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 O 0 0 0 0 0 0 1.7300 -2.5000 0.0000 N 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 N 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 13 1 0 10 11 1 0 10 12 1 0 13 14 3 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (1872) R298352 > (1872) C15H13N3O2 > (1872) 267.287231445313 > (1872) > (1872) 24 > (1872) H > (1872) 5 > (1872) MyriaScreenII > (1872) http://myriascreen.com/ > (1872) C1CCC2=C(C1=O)C(C(=C(O2)N)C#N)c1ccncc1 > (1872) 2-amino-5-oxo-4-(4-pyridyl)-4H-6,7,8-trihydrochromene-3-carbonitrile > (1872) 5 > (1872) 4 > (1872) 0 > (1872) -3.22857809066772 > (1872) 0.386952072381973 > (1872) 2 > (1872) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -3.9000 -1.0000 0.0000 O 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 S 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 2.1700 -0.5000 0.0000 N 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 O 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 O 0 0 0 0 0 0 -3.0300 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 15 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 14 2 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (1873) R299596 > (1873) C8H14N2O4S > (1873) 234.276245117188 > (1873) > (1873) 24 > (1873) A > (1873) 6 > (1873) MyriaScreenII > (1873) http://myriascreen.com/ > (1873) OC(CSCC(NN1CCOCC1)=O)=O > (1873) 2-[(N-morpholin-4-ylcarbamoyl)methylthio]acetic acid > (1873) 6 > (1873) 4 > (1873) 5 > (1873) -2.33708477020264 > (1873) -1.14757466316223 > (1873) 4 > (1873) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 2.2500 0.0000 N 0 0 0 0 0 0 0.4300 -0.7500 0.0000 N 0 0 0 0 0 0 1.3000 -0.2500 0.0000 S 0 0 0 0 0 0 2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 O 0 0 0 0 0 0 2.1700 0.2500 0.0000 O 0 0 0 0 0 0 0.4300 -1.7500 0.0000 S 0 0 0 0 0 0 1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.2500 0.0000 O 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 3 0 9 10 1 0 9 14 1 0 10 11 1 0 10 12 2 0 10 13 2 0 14 15 1 0 14 16 2 0 14 17 2 0 M END > (1874) R299901 > (1874) C9H10N2O4S2 > (1874) 274.321472167969 > (1874) > (1874) 24 > (1874) B > (1874) 6 > (1874) MyriaScreenII > (1874) http://myriascreen.com/ > (1874) c1ccc(c(c1)C#N)N(S(C)(=O)=O)S(C)(=O)=O > (1874) 2-[bis(methylsulfonyl)amino]benzenecarbonitrile > (1874) 6 > (1874) 4 > (1874) 0 > (1874) -3.1385600566864 > (1874) -4.16765622794628E-02 > (1874) 4 > (1874) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -1.6700 0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 0.0000 0.0000 C 0 0 0 0 0 0 -0.8400 -0.4800 0.0000 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.9600 0.0000 C 0 0 0 0 0 0 0.8400 1.4500 0.0000 N 0 0 0 0 0 0 0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 1.6700 0.0000 0.0000 O 0 0 0 0 0 0 0.8400 -1.4500 0.0000 C 0 0 0 0 0 0 1.6700 -1.9300 0.0000 C 0 0 0 0 0 0 1.6700 -2.8900 0.0000 C 0 0 0 0 0 0 0.8400 -3.3800 0.0000 C 0 0 0 0 0 0 0.0000 -2.8900 0.0000 C 0 0 0 0 0 0 0.0000 -1.9300 0.0000 C 0 0 0 0 0 0 -2.5100 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3400 0.0000 0.0000 C 0 0 0 0 0 0 -3.3400 0.9600 0.0000 C 0 0 0 0 0 0 -2.5100 1.4500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (1875) R305200 > (1875) C15H11NO2 > (1875) 237.257873535156 > (1875) > (1875) 24 > (1875) C > (1875) 6 > (1875) MyriaScreenII > (1875) http://myriascreen.com/ > (1875) c12c(oc(c2N)C(=O)c2ccccc2)cccc1 > (1875) 3-aminobenzo[d]furan-2-yl phenyl ketone > (1875) 3 > (1875) 4 > (1875) 1 > (1875) -4.13868999481201 > (1875) 3.74082255363464 > (1875) 2 > (1875) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 S 0 0 0 0 0 0 0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0.0000 0.5000 0.0000 O 0 0 0 0 0 0 0.8700 0.0000 0.0000 N 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 S 0 0 0 0 0 0 1.7300 1.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 M END > (1876) R305324 > (1876) C12H17NO2S2 > (1876) 271.404510498047 > (1876) > (1876) 24 > (1876) D > (1876) 6 > (1876) MyriaScreenII > (1876) http://myriascreen.com/ > (1876) c1(ccc(cc1)S(=O)(=O)N1CC(SCC1)C)C > (1876) 2-methyl-4-[(4-methylphenyl)sulfonyl]-1,4-thiazaperhydroine > (1876) 3 > (1876) 4 > (1876) 0 > (1876) -4.26067590713501 > (1876) 3.41180896759033 > (1876) 2 > (1876) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 S 0 0 0 0 0 0 0.4300 0.2500 0.0000 N 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 S 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -1.7500 0.0000 O 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 O 0 0 0 0 0 0 -0.4300 0.7500 0.0000 O 0 0 0 0 0 0 -3.9000 1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 17 2 0 7 18 2 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 12 15 2 0 13 14 1 0 M END > (1877) R305421 > (1877) C12H18N2O3S2 > (1877) 302.418609619141 > (1877) > (1877) 24 > (1877) E > (1877) 6 > (1877) MyriaScreenII > (1877) http://myriascreen.com/ > (1877) c1(ccc(cc1)S(NN1CC(S(CC1)=O)C)(=O)=O)C > (1877) 2-methyl-4-{[(4-methylphenyl)sulfonyl]amino}-1,4-thiazaperhydroin-1-one > (1877) 5 > (1877) 4 > (1877) 1 > (1877) -3.67333936691284 > (1877) 1.54361021518707 > (1877) 3 > (1877) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -0.1600 1.9000 0.0000 S 0 0 0 0 0 0 -1.0300 1.4900 0.0000 C 0 0 0 0 0 0 -1.2500 0.5500 0.0000 C 0 0 0 0 0 0 -0.6400 -0.2000 0.0000 C 0 0 0 0 0 0 0.3200 -0.2000 0.0000 C 0 0 0 0 0 0 0.9200 0.5500 0.0000 C 0 0 0 0 0 0 0.7000 1.4900 0.0000 C 0 0 0 0 0 0 1.4100 2.1400 0.0000 S 0 0 0 0 0 0 2.3200 1.8600 0.0000 C 0 0 0 0 0 0 2.5400 0.9300 0.0000 C 0 0 0 0 0 0 0.7300 -1.0600 0.0000 O 0 0 0 0 0 0 -0.9900 -1.1000 0.0000 C 0 0 0 0 0 0 -1.9400 -1.2500 0.0000 C 0 0 0 0 0 0 -2.5400 -0.5000 0.0000 C 0 0 0 0 0 0 -2.2000 0.4000 0.0000 C 0 0 0 0 0 0 -2.2800 -2.1400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 1 0 3 4 2 0 3 15 1 0 4 5 1 0 4 12 1 0 5 6 1 0 5 11 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (1878) R305456 > (1878) C12H9ClOS2 > (1878) 268.787567138672 > (1878) > (1878) 24 > (1878) F > (1878) 6 > (1878) MyriaScreenII > (1878) http://myriascreen.com/ > (1878) S1Cc2c(C(c3c1scc3)O)cc(cc2)Cl > (1878) 6-chloro-4H,9H-benzo[c]thiopheno[3,2-f]thiepin-4-ol > (1878) 1 > (1878) 4 > (1878) 1 > (1878) -4.37397718429565 > (1878) 4.43418979644775 > (1878) 1 > (1878) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.7500 0.0000 N 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 N 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 N 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 2.2500 0.0000 N 0 0 0 0 0 0 1.3000 -0.7500 0.0000 N 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -2.2500 0.0000 C 0 0 0 0 0 0 4.7600 -1.7500 0.0000 C 0 0 0 0 0 0 4.7600 -0.7500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -2.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.2500 0.0000 O 0 0 0 0 0 0 -4.7600 -0.2500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (1879) R305545 > (1879) C16H14ClN5O > (1879) 327.77294921875 > (1879) > (1879) 24 > (1879) G > (1879) 6 > (1879) MyriaScreenII > (1879) http://myriascreen.com/ > (1879) n1c(nc(nc1N)NCc1ccccc1)c1cc(ccc1O)Cl > (1879) 2-{4-amino-6-[benzylamino](1,3,5-triazin-2-yl)}-4-chlorophenol > (1879) 6 > (1879) 4 > (1879) 3 > (1879) -4.33431482315063 > (1879) 3.75936913490295 > (1879) 1 > (1879) 4 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 S 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 S 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 1.3000 1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 8 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (1880) R305588 > (1880) C11H16N2O2S2 > (1880) 272.392333984375 > (1880) > (1880) 24 > (1880) H > (1880) 6 > (1880) MyriaScreenII > (1880) http://myriascreen.com/ > (1880) C1N(CCSC1C)S(=O)(=O)c1ccc(cc1)N > (1880) 4-[(2-methyl-1,4-thiazaperhydroin-4-yl)sulfonyl]phenylamine > (1880) 4 > (1880) 4 > (1880) 0 > (1880) -3.66963148117065 > (1880) 1.96406984329224 > (1880) 2 > (1880) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 3.4400 -0.2600 0.0000 C 0 0 0 0 0 0 4.2900 -0.7900 0.0000 C 0 0 0 0 0 0 4.5100 -1.7100 0.0000 C 0 0 0 0 0 0 4.9400 -0.7100 0.0000 C 0 0 0 0 0 0 4.0800 -0.2200 0.0000 C 0 0 0 0 0 0 3.9300 0.6400 0.0000 C 0 0 0 0 0 0 3.2200 -0.8100 0.0000 C 0 0 0 0 0 0 2.7500 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.8400 0.0000 C 0 0 0 0 0 0 3.7100 -2.2500 0.0000 C 0 0 0 0 0 0 2.5600 0.2100 0.0000 C 0 0 0 0 0 0 1.7000 -0.2700 0.0000 C 0 0 0 0 0 0 2.5600 1.2000 0.0000 N 0 0 0 0 0 0 1.6800 1.7300 0.0000 C 0 0 0 0 0 0 0.6600 1.9300 0.0000 C 0 0 0 0 0 0 0.3000 2.8800 0.0000 C 0 0 0 0 0 0 -0.6800 3.0300 0.0000 C 0 0 0 0 0 0 -1.3000 2.2700 0.0000 C 0 0 0 0 0 0 -0.9800 1.3300 0.0000 C 0 0 0 0 0 0 0.0400 1.1700 0.0000 C 0 0 0 0 0 0 -2.2600 2.4300 0.0000 O 0 0 0 0 0 0 -2.8900 1.6500 0.0000 C 0 0 0 0 0 0 -3.2300 0.7200 0.0000 C 0 0 0 0 0 0 -2.5800 -0.0700 0.0000 C 0 0 0 0 0 0 -2.9300 -1.0100 0.0000 C 0 0 0 0 0 0 -3.9100 -1.1600 0.0000 C 0 0 0 0 0 0 -4.5600 -0.3700 0.0000 C 0 0 0 0 0 0 -4.2000 0.5500 0.0000 C 0 0 0 0 0 0 -4.8300 1.3100 0.0000 Cl 0 0 0 0 0 0 -1.6000 0.0800 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 1 0 1 11 1 0 2 3 1 0 3 4 1 0 3 10 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 24 30 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 M END > (1881) ST041644 > (1881) C26H31Cl2NO > (1881) 444.443695068359 > (1881) > (1881) 24 > (1881) A > (1881) 7 > (1881) MyriaScreenII > (1881) http://myriascreen.com/ > (1881) C12(CC3CC(C2)CC(C1)C3)C(NCc1ccc(OCc2c(Cl)cccc2Cl)cc1)C > (1881) (adamantanylethyl)({4-[(2,6-dichlorophenyl)methoxy]phenyl}methyl)amine > (1881) 2 > (1881) 3 > (1881) 3 > (1881) -6.89142513275146 > (1881) 9.64023971557617 > (1881) 1 > (1881) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.5800 1.9800 0.0000 C 0 0 0 0 0 0 -2.5800 0.9900 0.0000 C 0 0 0 0 0 0 -1.7200 0.4800 0.0000 C 0 0 0 0 0 0 -0.8500 0.9900 0.0000 C 0 0 0 0 0 0 -0.8500 1.9800 0.0000 C 0 0 0 0 0 0 0.0300 2.4500 0.0000 C 0 0 0 0 0 0 -1.7200 2.5000 0.0000 C 0 0 0 0 0 0 0.0100 0.5000 0.0000 N 0 0 0 0 0 0 0.8700 0.9900 0.0000 C 0 0 0 0 0 0 1.7500 0.5000 0.0000 C 0 0 0 0 0 0 1.7500 -0.5000 0.0000 C 0 0 0 0 0 0 2.6200 -0.9900 0.0000 C 0 0 0 0 0 0 3.4900 -0.5000 0.0000 C 0 0 0 0 0 0 3.4900 0.5000 0.0000 C 0 0 0 0 0 0 2.6200 0.9900 0.0000 C 0 0 0 0 0 0 0.8700 -0.9900 0.0000 N 0 0 0 0 0 0 0.0100 -0.5000 0.0000 C 0 0 0 0 0 0 -0.9000 -0.9900 0.0000 C 0 0 0 0 0 0 -0.9000 -1.9900 0.0000 C 0 0 0 0 0 0 -1.7600 -2.5000 0.0000 C 0 0 0 0 0 0 -2.6300 -1.9900 0.0000 C 0 0 0 0 0 0 -2.6300 -0.9900 0.0000 C 0 0 0 0 0 0 -1.7600 -0.4800 0.0000 C 0 0 0 0 0 0 -3.4900 -2.4800 0.0000 C 0 0 0 0 0 0 -0.0400 -2.4900 0.0000 C 0 0 0 0 0 0 0.8700 1.9800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 26 2 0 10 11 2 0 10 15 1 0 11 12 1 0 11 16 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 19 25 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 1 0 M END > (1882) ST041716 > (1882) C23H26N2O > (1882) 346.472320556641 > (1882) > (1882) 24 > (1882) B > (1882) 7 > (1882) MyriaScreenII > (1882) http://myriascreen.com/ > (1882) c1ccc(N2C(c3ccccc3NC2C2C(C=C(CC2)C)C)=O)c(C)c1 > (1882) 2-(2,4-dimethylcyclohex-3-enyl)-3-(2-methylphenyl)-1,2,3-trihydroquinazolin-4- one > (1882) 3 > (1882) 3 > (1882) 1 > (1882) -5.59856081008911 > (1882) 6.3312783241272 > (1882) 1 > (1882) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -0.0100 -1.4900 0.0000 N 0 0 0 0 0 0 -0.8900 -0.9900 0.0000 C 0 0 0 0 0 0 -0.8900 0.0300 0.0000 C 0 0 0 0 0 0 -0.0400 0.5200 0.0000 C 0 0 0 0 0 0 0.8400 0.0300 0.0000 C 0 0 0 0 0 0 0.8400 -0.9600 0.0000 C 0 0 0 0 0 0 1.7100 -0.4300 0.0000 C 0 0 0 0 0 0 2.6100 -0.9000 0.0000 C 0 0 0 0 0 0 3.4600 -0.4000 0.0000 C 0 0 0 0 0 0 3.4500 0.6200 0.0000 C 0 0 0 0 0 0 2.5700 1.0800 0.0000 C 0 0 0 0 0 0 1.7000 0.5800 0.0000 C 0 0 0 0 0 0 0.8500 1.0200 0.0000 C 0 0 0 0 0 0 0.0000 1.5100 0.0000 C 0 0 0 0 0 0 -0.0100 2.5100 0.0000 C 0 0 0 0 0 0 0.8500 3.0400 0.0000 C 0 0 0 0 0 0 1.7000 2.5400 0.0000 C 0 0 0 0 0 0 1.7100 1.5300 0.0000 C 0 0 0 0 0 0 -0.9200 0.9900 0.0000 O 0 0 0 0 0 0 -0.9300 1.9800 0.0000 C 0 0 0 0 0 0 -0.6200 2.1600 0.0000 O 0 0 0 0 0 0 -1.8200 2.4500 0.0000 C 0 0 0 0 0 0 -1.7600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6300 -1.0300 0.0000 C 0 0 0 0 0 0 -3.4900 -0.5400 0.0000 C 0 0 0 0 0 0 -3.5000 0.4800 0.0000 C 0 0 0 0 0 0 -2.6500 0.9800 0.0000 C 0 0 0 0 0 0 -1.7700 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -2.4800 0.0000 C 0 0 0 0 0 0 0.8700 -2.9300 0.0000 O 0 0 0 0 0 0 -0.8400 -2.9900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 29 1 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 1 0 4 19 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 20 21 2 0 20 22 1 0 23 24 1 0 23 28 2 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 29 30 2 0 29 31 1 0 M END > (1883) ST041800 > (1883) C27H27NO3 > (1883) 413.516326904297 > (1883) > (1883) 24 > (1883) C > (1883) 7 > (1883) MyriaScreenII > (1883) http://myriascreen.com/ > (1883) N1(C(CC(C(C1c1ccccc1)c1ccccc1)OC(=O)C)c1ccccc1)C(=O)C > (1883) 1-acetyl-2,3,6-triphenyl-4-piperidyl acetate > (1883) 4 > (1883) 3 > (1883) 2 > (1883) -6.09449005126953 > (1883) 6.73632144927979 > (1883) 3 > (1883) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 1.2900 0.8700 0.0000 C 0 0 0 0 0 0 0.6600 0.1100 0.0000 C 0 0 0 0 0 0 0.8800 -0.8400 0.0000 C 0 0 0 0 0 0 1.7700 -1.3000 0.0000 O 0 0 0 0 0 0 2.6900 -0.8600 0.0000 C 0 0 0 0 0 0 2.9200 0.1100 0.0000 C 0 0 0 0 0 0 2.2800 0.8700 0.0000 N 0 0 0 0 0 0 3.8800 0.3900 0.0000 C 0 0 0 0 0 0 4.6100 -0.2800 0.0000 C 0 0 0 0 0 0 4.3800 -1.2600 0.0000 C 0 0 0 0 0 0 3.4200 -1.5500 0.0000 C 0 0 0 0 0 0 5.0900 -1.9400 0.0000 C 0 0 0 0 0 0 0.1400 -1.5300 0.0000 C 0 0 0 0 0 0 -0.8000 -1.2200 0.0000 C 0 0 0 0 0 0 -1.5700 -1.9100 0.0000 N 0 0 0 0 0 0 -2.5200 -1.5700 0.0000 O 0 0 0 0 0 0 -1.3700 -2.8700 0.0000 O 0 0 0 0 0 0 -1.0300 -0.2800 0.0000 C 0 0 0 0 0 0 -0.2700 0.3900 0.0000 C 0 0 0 0 0 0 -0.5000 1.4000 0.0000 O 0 0 0 0 0 0 -1.4700 1.6600 0.0000 C 0 0 0 0 0 0 -2.1700 0.9400 0.0000 C 0 0 0 0 0 0 -3.1300 1.2100 0.0000 C 0 0 0 0 0 0 -3.4000 2.1700 0.0000 C 0 0 0 0 0 0 -2.7000 2.8700 0.0000 C 0 0 0 0 0 0 -1.7200 2.6000 0.0000 C 0 0 0 0 0 0 -4.3800 2.4100 0.0000 O 0 0 0 0 0 0 -5.0900 1.6800 0.0000 C 0 0 0 0 0 0 0.8600 1.8000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 29 2 0 2 3 1 0 2 19 2 0 3 4 1 0 3 13 2 0 4 5 1 0 5 6 1 0 5 11 2 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 15 17 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 24 27 1 0 25 26 1 0 27 28 1 0 M CHG 2 15 1 16 -1 M END > (1884) ST041876 > (1884) C21H16N2O6 > (1884) 392.367919921875 > (1884) > (1884) 24 > (1884) D > (1884) 7 > (1884) MyriaScreenII > (1884) http://myriascreen.com/ > (1884) C1(c2c(Oc3c(N1)ccc(C)c3)cc([N+]([O-])=O)cc2Oc1ccc(cc1)OC)=O > (1884) 1-(4-methoxyphenoxy)-7-methyl-3-nitro-10H-dibenzo[b,f]1,4-oxazaperhydroepin-11 -one > (1884) 8 > (1884) 4 > (1884) 1 > (1884) -4.81128120422363 > (1884) 4.07014465332031 > (1884) 6 > (1884) 1 $$$$ 12131116032D http://www.chemnavigator.com 35 38 0 0 0 0 0 0 0 0999 V2000 -2.0200 0.4900 0.0000 C 0 0 0 0 0 0 -1.3600 -0.2700 0.0000 C 0 0 0 0 0 0 -1.5300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.3900 -1.7300 0.0000 O 0 0 0 0 0 0 -3.3200 -1.3500 0.0000 C 0 0 0 0 0 0 -3.5900 -0.3900 0.0000 C 0 0 0 0 0 0 -3.0100 0.4400 0.0000 N 0 0 0 0 0 0 -3.4700 1.3100 0.0000 C 0 0 0 0 0 0 -2.9400 2.1300 0.0000 C 0 0 0 0 0 0 -1.9500 2.1000 0.0000 C 0 0 0 0 0 0 -1.4000 2.9400 0.0000 C 0 0 0 0 0 0 -4.5800 -0.1300 0.0000 C 0 0 0 0 0 0 -5.2600 -0.8500 0.0000 C 0 0 0 0 0 0 -4.9700 -1.8200 0.0000 C 0 0 0 0 0 0 -4.0200 -2.0600 0.0000 C 0 0 0 0 0 0 -0.7500 -1.8900 0.0000 C 0 0 0 0 0 0 0.1900 -1.5400 0.0000 C 0 0 0 0 0 0 0.9500 -2.1700 0.0000 N 0 0 0 0 0 0 0.7700 -3.1500 0.0000 O 0 0 0 0 0 0 1.8900 -1.8300 0.0000 O 0 0 0 0 0 0 0.3700 -0.5600 0.0000 C 0 0 0 0 0 0 -0.4100 0.1000 0.0000 C 0 0 0 0 0 0 -0.2400 1.0900 0.0000 O 0 0 0 0 0 0 0.7000 1.4600 0.0000 C 0 0 0 0 0 0 0.8600 2.4500 0.0000 C 0 0 0 0 0 0 1.7900 2.8000 0.0000 C 0 0 0 0 0 0 2.6000 2.1600 0.0000 C 0 0 0 0 0 0 3.5400 2.4900 0.0000 C 0 0 0 0 0 0 4.2900 1.8500 0.0000 C 0 0 0 0 0 0 5.2200 2.1700 0.0000 C 0 0 0 0 0 0 5.3800 3.1500 0.0000 O 0 0 0 0 0 0 5.9800 1.5200 0.0000 C 0 0 0 0 0 0 2.4300 1.1800 0.0000 C 0 0 0 0 0 0 1.4800 0.8100 0.0000 C 0 0 0 0 0 0 -1.6300 1.4200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 35 2 0 2 3 1 0 2 22 2 0 3 4 1 0 3 16 2 0 4 5 1 0 5 6 1 0 5 15 2 0 6 7 1 0 6 12 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 17 18 1 0 17 21 2 0 18 19 1 0 18 20 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 34 1 0 25 26 1 0 26 27 2 0 27 28 1 0 27 33 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 33 34 2 0 M CHG 2 18 1 19 -1 M END > (1885) ST041891 > (1885) C27H26N2O6 > (1885) 474.513305664063 > (1885) > (1885) 24 > (1885) E > (1885) 7 > (1885) MyriaScreenII > (1885) http://myriascreen.com/ > (1885) C1(c2c(Oc3c(N1CCCC)cccc3)cc([N+]([O-])=O)cc2Oc1ccc(cc1)CCC(=O)C)=O > (1885) 10-butyl-3-nitro-1-[4-(3-oxobutyl)phenoxy]dibenzo[b,f]1,4-oxazaperhydroepin-11 -one > (1885) 8 > (1885) 4 > (1885) 6 > (1885) -5.86185789108276 > (1885) 5.52191543579102 > (1885) 6 > (1885) 0 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 0 0 0 0 0 0999 V2000 -3.7900 -0.4300 0.0000 N 0 0 0 0 0 0 -2.9500 0.0500 0.0000 C 0 0 0 0 0 0 -2.9500 1.0200 0.0000 C 0 0 0 0 0 0 -3.7900 1.5100 0.0000 C 0 0 0 0 0 0 -4.6100 1.0200 0.0000 N 0 0 0 0 0 0 -4.6100 0.0500 0.0000 C 0 0 0 0 0 0 -5.4600 -0.4300 0.0000 O 0 0 0 0 0 0 -3.7900 2.4700 0.0000 O 0 0 0 0 0 0 -2.1100 1.5000 0.0000 C 0 0 0 0 0 0 -1.1500 1.1300 0.0000 C 0 0 0 0 0 0 -0.2900 1.6900 0.0000 C 0 0 0 0 0 0 0.5100 1.0400 0.0000 N 0 0 0 0 0 0 0.1300 0.0800 0.0000 C 0 0 0 0 0 0 -0.8900 0.1400 0.0000 C 0 0 0 0 0 0 -1.4500 -0.7100 0.0000 C 0 0 0 0 0 0 -0.9900 -1.6300 0.0000 C 0 0 0 0 0 0 0.0300 -1.6900 0.0000 C 0 0 0 0 0 0 0.6000 -0.8300 0.0000 C 0 0 0 0 0 0 1.5100 1.3000 0.0000 C 0 0 0 0 0 0 2.2300 0.5700 0.0000 C 0 0 0 0 0 0 3.2200 0.8300 0.0000 N 0 0 0 0 0 0 3.4900 1.8200 0.0000 C 0 0 0 0 0 0 4.4800 2.0900 0.0000 C 0 0 0 0 0 0 5.2700 1.4300 0.0000 O 0 0 0 0 0 0 6.1500 1.9800 0.0000 C 0 0 0 0 0 0 5.8800 2.9800 0.0000 C 0 0 0 0 0 0 4.8600 3.0400 0.0000 C 0 0 0 0 0 0 1.9600 -0.4200 0.0000 O 0 0 0 0 0 0 -2.1100 -0.4300 0.0000 O 0 0 0 0 0 0 -3.7900 -1.3900 0.0000 C 0 0 0 0 0 0 -4.6200 -1.8800 0.0000 C 0 0 0 0 0 0 -4.7300 -2.8400 0.0000 O 0 0 0 0 0 0 -5.6600 -3.0400 0.0000 C 0 0 0 0 0 0 -6.1500 -2.2000 0.0000 C 0 0 0 0 0 0 -5.5000 -1.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 30 1 0 2 3 1 0 2 29 2 0 3 4 1 0 3 9 2 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 2 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 1 0 12 19 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 20 21 1 0 20 28 2 0 21 22 1 0 22 23 1 0 23 24 1 0 23 27 1 0 24 25 1 0 25 26 1 0 26 27 1 0 30 31 1 0 31 32 1 0 31 35 2 0 32 33 1 0 33 34 2 0 34 35 1 0 M END > (1886) ST041932 > (1886) C25H24N4O6 > (1886) 476.488922119141 > (1886) > (1886) 24 > (1886) F > (1886) 7 > (1886) MyriaScreenII > (1886) http://myriascreen.com/ > (1886) N1(C(/C(=C/c2cn(CC(NCC3OCCC3)=O)c3c2cccc3)C(NC1=O)=O)=O)Cc1occc1 > (1886) 2-(3-{[1-(2-furylmethyl)-2,4,6-trioxo(1,3-dihydropyrimidin-5-ylidene)]methyl}i ndolyl)-N-(oxolan-2-ylmethyl)acetamide > (1886) 10 > (1886) 4 > (1886) 7 > (1886) -4.89500045776367 > (1886) 2.58507657051086 > (1886) 6 > (1886) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.7600 -1.3400 0.0000 N 0 0 0 0 0 0 1.6700 -1.7500 0.0000 C 0 0 0 0 0 0 2.3400 -1.0100 0.0000 C 0 0 0 0 0 0 1.8400 -0.1500 0.0000 C 0 0 0 0 0 0 0.8700 -0.3500 0.0000 C 0 0 0 0 0 0 0.1900 0.3800 0.0000 C 0 0 0 0 0 0 0.4900 1.3400 0.0000 C 0 0 0 0 0 0 1.4700 1.5500 0.0000 C 0 0 0 0 0 0 2.1400 0.8100 0.0000 C 0 0 0 0 0 0 3.3300 -1.1100 0.0000 C 0 0 0 0 0 0 4.3300 -1.1500 0.0000 N 0 0 0 0 0 0 1.8700 -2.7200 0.0000 C 0 0 0 0 0 0 -0.1100 -1.8500 0.0000 C 0 0 0 0 0 0 -0.9900 -1.3500 0.0000 C 0 0 0 0 0 0 -1.8500 -1.8500 0.0000 N 0 0 0 0 0 0 -2.7200 -1.3600 0.0000 C 0 0 0 0 0 0 -2.7100 -0.3500 0.0000 C 0 0 0 0 0 0 -3.5800 0.1400 0.0000 C 0 0 0 0 0 0 -3.5800 1.1400 0.0000 C 0 0 0 0 0 0 -2.7100 1.6300 0.0000 C 0 0 0 0 0 0 -2.9300 2.6200 0.0000 O 0 0 0 0 0 0 -3.9200 2.7200 0.0000 C 0 0 0 0 0 0 -4.3300 1.8100 0.0000 O 0 0 0 0 0 0 -1.8500 1.1400 0.0000 C 0 0 0 0 0 0 -1.8500 0.1400 0.0000 C 0 0 0 0 0 0 -0.9800 -0.3400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 2 3 2 0 2 12 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 3 0 13 14 1 0 14 15 1 0 14 26 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 25 2 0 18 19 2 0 19 20 1 0 19 23 1 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 1 0 24 25 1 0 M END > (1887) ST041941 > (1887) C20H17N3O3 > (1887) 347.373413085938 > (1887) > (1887) 24 > (1887) G > (1887) 7 > (1887) MyriaScreenII > (1887) http://myriascreen.com/ > (1887) n1(c(c(C#N)c2c1cccc2)C)CC(NCc1cc2OCOc2cc1)=O > (1887) N-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)-2-(3-cyano-2-methylindolyl)acetamid e > (1887) 6 > (1887) 4 > (1887) 4 > (1887) -4.60488176345825 > (1887) 3.4734845161438 > (1887) 3 > (1887) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -2.3700 0.1800 0.0000 N 0 0 0 0 0 0 -1.5100 0.6700 0.0000 C 0 0 0 0 0 0 -1.5100 1.6700 0.0000 C 0 0 0 0 0 0 -2.3700 2.1800 0.0000 C 0 0 0 0 0 0 -3.2400 1.6700 0.0000 N 0 0 0 0 0 0 -3.2400 0.6700 0.0000 C 0 0 0 0 0 0 -4.1000 0.1700 0.0000 O 0 0 0 0 0 0 -2.3700 3.1800 0.0000 O 0 0 0 0 0 0 -0.6400 2.1700 0.0000 C 0 0 0 0 0 0 0.2200 1.6700 0.0000 C 0 0 0 0 0 0 0.3300 0.6800 0.0000 O 0 0 0 0 0 0 1.3100 0.4700 0.0000 C 0 0 0 0 0 0 1.8100 1.3300 0.0000 C 0 0 0 0 0 0 1.1400 2.0800 0.0000 C 0 0 0 0 0 0 1.7200 -0.4400 0.0000 C 0 0 0 0 0 0 2.7100 -0.5500 0.0000 C 0 0 0 0 0 0 3.1100 -1.4600 0.0000 C 0 0 0 0 0 0 2.5200 -2.2700 0.0000 C 0 0 0 0 0 0 1.5200 -2.1600 0.0000 C 0 0 0 0 0 0 1.1200 -1.2400 0.0000 C 0 0 0 0 0 0 2.9300 -3.1800 0.0000 Br 0 0 0 0 0 0 4.1000 -1.5600 0.0000 C 0 0 0 0 0 0 -0.6400 0.1700 0.0000 O 0 0 0 0 0 0 -2.3700 -0.8200 0.0000 C 0 0 0 0 0 0 -3.2400 -1.3100 0.0000 C 0 0 0 0 0 0 -3.2400 -2.3100 0.0000 C 0 0 0 0 0 0 -2.3800 -2.8200 0.0000 C 0 0 0 0 0 0 -1.5100 -2.3200 0.0000 C 0 0 0 0 0 0 -1.5100 -1.3100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 9 2 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 17 22 1 0 18 19 2 0 18 21 1 0 19 20 1 0 24 25 1 0 24 29 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > (1888) ST041944 > (1888) C22H21BrN2O4 > (1888) 457.323822021484 > (1888) > (1888) 24 > (1888) H > (1888) 7 > (1888) MyriaScreenII > (1888) http://myriascreen.com/ > (1888) N1(C(/C(=C/c2oc(c3cc(C)c(cc3)Br)cc2)C(NC1=O)=O)=O)C1CCCCC1 > (1888) 5-{[5-(4-bromo-3-methylphenyl)(2-furyl)]methylene}-1-cyclohexyl-1,3-dihydropyr imidine-2,4,6-trione > (1888) 6 > (1888) 4 > (1888) 3 > (1888) -5.47093534469604 > (1888) 5.47250461578369 > (1888) 4 > (1888) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -1.5200 -2.4700 0.0000 N 0 0 0 0 0 0 -0.9200 -1.6600 0.0000 C 0 0 0 0 0 0 -1.5200 -0.8500 0.0000 O 0 0 0 0 0 0 -2.4700 -1.1600 0.0000 C 0 0 0 0 0 0 -2.4700 -2.1600 0.0000 C 0 0 0 0 0 0 -3.3400 -2.6600 0.0000 C 0 0 0 0 0 0 -4.2100 -2.1600 0.0000 C 0 0 0 0 0 0 -4.2100 -1.1600 0.0000 C 0 0 0 0 0 0 -3.3400 -0.6500 0.0000 C 0 0 0 0 0 0 -3.3400 0.3500 0.0000 Cl 0 0 0 0 0 0 -5.0700 -2.6600 0.0000 Cl 0 0 0 0 0 0 0.0700 -1.6600 0.0000 C 0 0 0 0 0 0 0.5700 -0.7900 0.0000 C 0 0 0 0 0 0 1.5700 -0.7900 0.0000 C 0 0 0 0 0 0 2.0700 0.0700 0.0000 N 0 0 0 0 0 0 3.0700 0.0700 0.0000 C 0 0 0 0 0 0 3.5700 0.9400 0.0000 C 0 0 0 0 0 0 4.5700 0.9400 0.0000 C 0 0 0 0 0 0 5.0700 0.0700 0.0000 F 0 0 0 0 0 0 5.0700 1.8000 0.0000 C 0 0 0 0 0 0 4.5700 2.6600 0.0000 C 0 0 0 0 0 0 3.5700 2.6600 0.0000 C 0 0 0 0 0 0 3.0700 1.8000 0.0000 C 0 0 0 0 0 0 3.5700 -0.7900 0.0000 O 0 0 0 0 0 0 2.0700 -1.6600 0.0000 C 0 0 0 0 0 0 1.5700 -2.5200 0.0000 C 0 0 0 0 0 0 0.5700 -2.5200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 11 1 0 8 9 2 0 9 10 1 0 12 13 2 0 12 27 1 0 13 14 1 0 14 15 1 0 14 25 2 0 15 16 1 0 16 17 1 0 16 24 2 0 17 18 1 0 17 23 2 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 25 26 1 0 26 27 2 0 M END > (1889) ST041976 > (1889) C20H11Cl2FN2O2 > (1889) 401.223419189453 > (1889) > (1889) 24 > (1889) A > (1889) 8 > (1889) MyriaScreenII > (1889) http://myriascreen.com/ > (1889) n1c(oc2c1cc(cc2Cl)Cl)c1cc(NC(c2c(F)cccc2)=O)ccc1 > (1889) N-[3-(5,7-dichlorobenzoxazol-2-yl)phenyl](2-fluorophenyl)carboxamide > (1889) 4 > (1889) 3 > (1889) 2 > (1889) -5.44497919082642 > (1889) 6.10041379928589 > (1889) 2 > (1889) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.5600 -0.9500 0.0000 C 0 0 0 0 0 0 2.4800 -1.3500 0.0000 S 0 0 0 0 0 0 3.1400 -0.6300 0.0000 C 0 0 0 0 0 0 2.6500 0.2200 0.0000 C 0 0 0 0 0 0 3.0700 1.1300 0.0000 C 0 0 0 0 0 0 2.4900 1.9400 0.0000 C 0 0 0 0 0 0 2.9200 2.8400 0.0000 C 0 0 0 0 0 0 3.9200 2.9400 0.0000 C 0 0 0 0 0 0 4.5000 2.1300 0.0000 C 0 0 0 0 0 0 4.0800 1.2000 0.0000 C 0 0 0 0 0 0 1.6800 0.0300 0.0000 N 0 0 0 0 0 0 0.7000 -1.4200 0.0000 N 0 0 0 0 0 0 -0.1400 -0.9200 0.0000 C 0 0 0 0 0 0 -1.0100 -1.4200 0.0000 C 0 0 0 0 0 0 -1.8900 -0.9200 0.0000 C 0 0 0 0 0 0 -2.7600 -1.4200 0.0000 C 0 0 0 0 0 0 -2.7600 -2.4400 0.0000 C 0 0 0 0 0 0 -1.8900 -2.9400 0.0000 C 0 0 0 0 0 0 -1.0100 -2.4400 0.0000 C 0 0 0 0 0 0 -3.6300 -2.9400 0.0000 O 0 0 0 0 0 0 -4.5000 -2.4600 0.0000 C 0 0 0 0 0 0 -0.1400 0.0800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 13 14 1 0 13 22 2 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 1 0 M END > (1890) ST042073 > (1890) C17H14N2O2S > (1890) 310.376434326172 > (1890) > (1890) 24 > (1890) B > (1890) 8 > (1890) MyriaScreenII > (1890) http://myriascreen.com/ > (1890) c1(nc(c2ccccc2)cs1)NC(c1ccc(cc1)OC)=O > (1890) (4-methoxyphenyl)-N-(4-phenyl(1,3-thiazol-2-yl))carboxamide > (1890) 4 > (1890) 4 > (1890) 0 > (1890) -4.56767272949219 > (1890) 4.04076766967773 > (1890) 2 > (1890) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.0100 -1.4800 0.0000 N 0 0 0 0 0 0 0.0100 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8500 0.0200 0.0000 C 0 0 0 0 0 0 -0.8500 1.0200 0.0000 C 0 0 0 0 0 0 0.0200 1.5200 0.0000 C 0 0 0 0 0 0 0.8800 1.0100 0.0000 C 0 0 0 0 0 0 0.8800 0.0200 0.0000 C 0 0 0 0 0 0 0.0300 2.5200 0.0000 C 0 0 0 0 0 0 0.8900 3.0100 0.0000 O 0 0 0 0 0 0 -0.8400 3.0200 0.0000 O 0 0 0 0 0 0 -1.7100 1.5200 0.0000 O 0 0 0 0 0 0 -0.8100 -2.0700 0.0000 C 0 0 0 0 0 0 -0.5000 -3.0200 0.0000 C 0 0 0 0 0 0 0.5000 -3.0200 0.0000 C 0 0 0 0 0 0 0.8100 -2.0700 0.0000 C 0 0 0 0 0 0 1.7600 -1.7600 0.0000 C 0 0 0 0 0 0 -1.7600 -1.7600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 15 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 10 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (1891) ST042187 > (1891) C13H13NO3 > (1891) 231.251159667969 > (1891) > (1891) 24 > (1891) C > (1891) 8 > (1891) MyriaScreenII > (1891) http://myriascreen.com/ > (1891) n1(c2cc(c(C(O)=O)cc2)O)c(ccc1C)C > (1891) 4-(2,5-dimethylpyrrolyl)-2-hydroxybenzoic acid > (1891) 4 > (1891) 4 > (1891) 3 > (1891) -3.96752142906189 > (1891) 3.98313117027283 > (1891) 3 > (1891) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 2.4800 2.5800 0.0000 C 0 0 0 0 0 0 2.0800 1.6800 0.0000 C 0 0 0 0 0 0 2.6600 0.8700 0.0000 C 0 0 0 0 0 0 3.6400 1.0000 0.0000 C 0 0 0 0 0 0 4.0200 1.9200 0.0000 O 0 0 0 0 0 0 2.2700 -0.0800 0.0000 N 0 0 0 0 0 0 1.2700 -0.2400 0.0000 S 0 0 0 0 0 0 0.2700 -0.3900 0.0000 C 0 0 0 0 0 0 -0.0900 -1.3200 0.0000 C 0 0 0 0 0 0 -1.0900 -1.4700 0.0000 C 0 0 0 0 0 0 -1.7100 -0.7300 0.0000 C 0 0 0 0 0 0 -1.3200 0.2200 0.0000 C 0 0 0 0 0 0 -0.3500 0.3800 0.0000 C 0 0 0 0 0 0 -2.7100 -0.9100 0.0000 N 0 0 0 0 0 0 -3.0400 -1.8300 0.0000 C 0 0 0 0 0 0 -4.0200 -2.0100 0.0000 C 0 0 0 0 0 0 -2.4000 -2.5800 0.0000 O 0 0 0 0 0 0 1.4300 -1.2400 0.0000 O 0 0 0 0 0 0 1.1200 0.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 7 18 2 0 7 19 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 15 16 1 0 15 17 2 0 M END > (1892) ST042217 > (1892) C12H18N2O4S > (1892) 286.351989746094 > (1892) > (1892) 24 > (1892) D > (1892) 8 > (1892) MyriaScreenII > (1892) http://myriascreen.com/ > (1892) CCC(NS(c1ccc(NC(=O)C)cc1)(=O)=O)CO > (1892) N-(4-{[(1-ethyl-2-hydroxyethyl)amino]sulfonyl}phenyl)acetamide > (1892) 6 > (1892) 4 > (1892) 4 > (1892) -3.17932796478271 > (1892) 0.482901096343994 > (1892) 4 > (1892) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 3.7500 2.2200 0.0000 C 0 0 0 0 0 0 4.2500 1.3500 0.0000 C 0 0 0 0 0 0 3.7400 0.5000 0.0000 C 0 0 0 0 0 0 2.7400 0.5000 0.0000 C 0 0 0 0 0 0 2.2500 1.3500 0.0000 C 0 0 0 0 0 0 2.7600 2.2300 0.0000 C 0 0 0 0 0 0 2.2500 -0.3700 0.0000 C 0 0 0 0 0 0 1.2500 -0.3700 0.0000 C 0 0 0 0 0 0 0.7500 -1.2300 0.0000 N 0 0 0 0 0 0 -0.2400 -1.2300 0.0000 S 0 0 0 0 0 0 -1.2400 -1.2200 0.0000 C 0 0 0 0 0 0 -1.7400 -0.3500 0.0000 C 0 0 0 0 0 0 -2.7400 -0.3500 0.0000 C 0 0 0 0 0 0 -3.2500 -1.2200 0.0000 C 0 0 0 0 0 0 -2.7400 -2.1000 0.0000 C 0 0 0 0 0 0 -1.7400 -2.1000 0.0000 C 0 0 0 0 0 0 -4.2500 -1.2300 0.0000 C 0 0 0 0 0 0 -0.2400 -0.2200 0.0000 O 0 0 0 0 0 0 -0.2400 -2.2300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 18 2 0 10 19 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (1893) ST042257 > (1893) C15H17NO2S > (1893) 275.371520996094 > (1893) > (1893) 24 > (1893) E > (1893) 8 > (1893) MyriaScreenII > (1893) http://myriascreen.com/ > (1893) c1ccc(CCNS(c2ccc(cc2)C)(=O)=O)cc1 > (1893) [(4-methylphenyl)sulfonyl](2-phenylethyl)amine > (1893) 3 > (1893) 4 > (1893) 2 > (1893) -4.55178594589233 > (1893) 4.39892578125 > (1893) 2 > (1893) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 3.2600 -1.8000 0.0000 C 0 0 0 0 0 0 2.2600 -1.8000 0.0000 C 0 0 0 0 0 0 1.7600 -0.9300 0.0000 C 0 0 0 0 0 0 2.2600 -0.0600 0.0000 C 0 0 0 0 0 0 3.2600 -0.0600 0.0000 C 0 0 0 0 0 0 3.7700 -0.9300 0.0000 C 0 0 0 0 0 0 1.7600 0.8100 0.0000 N 0 0 0 0 0 0 2.2600 1.6600 0.0000 C 0 0 0 0 0 0 3.2600 1.6600 0.0000 C 0 0 0 0 0 0 0.7600 0.8100 0.0000 S 0 0 0 0 0 0 -0.2400 0.8100 0.0000 C 0 0 0 0 0 0 -0.7500 -0.0600 0.0000 C 0 0 0 0 0 0 -1.7500 -0.0600 0.0000 C 0 0 0 0 0 0 -2.2600 0.8100 0.0000 C 0 0 0 0 0 0 -1.7500 1.6600 0.0000 C 0 0 0 0 0 0 -0.7500 1.6600 0.0000 C 0 0 0 0 0 0 -3.2600 0.8100 0.0000 O 0 0 0 0 0 0 -3.7700 1.6600 0.0000 C 0 0 0 0 0 0 0.7600 -0.2100 0.0000 O 0 0 0 0 0 0 0.7600 1.8000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 10 19 2 0 10 20 2 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 M END > (1894) ST042260 > (1894) C15H17NO3S > (1894) 291.370910644531 > (1894) > (1894) 24 > (1894) F > (1894) 8 > (1894) MyriaScreenII > (1894) http://myriascreen.com/ > (1894) c1ccc(N(S(c2ccc(cc2)OC)(=O)=O)CC)cc1 > (1894) ethyl[(4-methoxyphenyl)sulfonyl]phenylamine > (1894) 4 > (1894) 4 > (1894) 1 > (1894) -4.39295053482056 > (1894) 3.46520829200745 > (1894) 3 > (1894) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 2.9900 -3.0300 0.0000 C 0 0 0 0 0 0 1.9900 -3.0100 0.0000 C 0 0 0 0 0 0 1.5000 -2.1400 0.0000 C 0 0 0 0 0 0 2.0100 -1.2900 0.0000 C 0 0 0 0 0 0 3.0000 -1.3100 0.0000 C 0 0 0 0 0 0 3.4900 -2.1800 0.0000 C 0 0 0 0 0 0 3.5100 -0.4500 0.0000 C 0 0 0 0 0 0 1.5100 -0.4200 0.0000 N 0 0 0 0 0 0 0.5100 -0.4300 0.0000 S 0 0 0 0 0 0 -0.5000 -0.4300 0.0000 C 0 0 0 0 0 0 -0.9900 0.4300 0.0000 C 0 0 0 0 0 0 -1.9900 0.4300 0.0000 C 0 0 0 0 0 0 -2.5000 -0.4300 0.0000 C 0 0 0 0 0 0 -3.5000 -0.4300 0.0000 C 0 0 0 0 0 0 -1.9900 -1.3000 0.0000 C 0 0 0 0 0 0 -0.9900 -1.3000 0.0000 C 0 0 0 0 0 0 -0.4900 -2.1500 0.0000 C 0 0 0 0 0 0 -0.4900 1.3000 0.0000 C 0 0 0 0 0 0 0.5100 0.5800 0.0000 O 0 0 0 0 0 0 0.5100 -1.4300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 1 0 9 10 1 0 9 19 2 0 9 20 2 0 10 11 2 0 10 16 1 0 11 12 1 0 11 18 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 M END > (1895) ST042262 > (1895) C16H19NO2S > (1895) 289.398406982422 > (1895) > (1895) 24 > (1895) G > (1895) 8 > (1895) MyriaScreenII > (1895) http://myriascreen.com/ > (1895) c1ccc(NS(c2c(cc(cc2C)C)C)(=O)=O)c(C)c1 > (1895) (2-methylphenyl)[(2,4,6-trimethylphenyl)sulfonyl]amine > (1895) 3 > (1895) 4 > (1895) 0 > (1895) -4.8355770111084 > (1895) 5.09607934951782 > (1895) 2 > (1895) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 0.7400 0.8700 0.0000 C 0 0 0 0 0 0 -0.2600 0.8700 0.0000 C 0 0 0 0 0 0 -0.7500 0.0000 0.0000 C 0 0 0 0 0 0 -1.7600 0.0000 0.0000 C 0 0 0 0 0 0 -2.2600 0.8700 0.0000 C 0 0 0 0 0 0 -1.7600 1.7400 0.0000 C 0 0 0 0 0 0 -0.7500 1.7400 0.0000 C 0 0 0 0 0 0 -3.2500 0.8700 0.0000 Cl 0 0 0 0 0 0 1.2500 0.0000 0.0000 N 0 0 0 0 0 0 2.2500 0.0000 0.0000 C 0 0 0 0 0 0 2.7600 -0.8700 0.0000 C 0 0 0 0 0 0 3.2500 -1.7400 0.0000 N 0 0 0 0 0 0 1.2400 1.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 13 2 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 9 10 1 0 10 11 1 0 11 12 3 0 M END > (1896) ST042295 > (1896) C9H7ClN2O > (1896) 194.620162963867 > (1896) > (1896) 24 > (1896) H > (1896) 8 > (1896) MyriaScreenII > (1896) http://myriascreen.com/ > (1896) C(c1ccc(cc1)Cl)(=O)NCC#N > (1896) (4-chlorophenyl)-N-(cyanomethyl)carboxamide > (1896) 3 > (1896) 4 > (1896) 1 > (1896) -2.96596550941467 > (1896) 0.839466094970703 > (1896) 1 > (1896) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.5000 0.4300 0.0000 C 0 0 0 0 0 0 -0.5000 0.4500 0.0000 C 0 0 0 0 0 0 -0.9900 1.3100 0.0000 C 0 0 0 0 0 0 -1.9900 1.3100 0.0000 C 0 0 0 0 0 0 -2.5000 0.4500 0.0000 C 0 0 0 0 0 0 -1.9900 -0.4200 0.0000 C 0 0 0 0 0 0 -0.9900 -0.4200 0.0000 C 0 0 0 0 0 0 -0.5000 2.1700 0.0000 Br 0 0 0 0 0 0 0.9800 1.3000 0.0000 O 0 0 0 0 0 0 0.9900 -0.4200 0.0000 N 0 0 0 0 0 0 0.5000 -1.2800 0.0000 C 0 0 0 0 0 0 -0.5000 -1.2800 0.0000 C 0 0 0 0 0 0 -1.0100 -2.1700 0.0000 O 0 0 0 0 0 0 0.9900 -2.1700 0.0000 C 0 0 0 0 0 0 1.9900 -2.1700 0.0000 C 0 0 0 0 0 0 2.5000 -1.3000 0.0000 C 0 0 0 0 0 0 2.0100 -0.4300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 10 11 1 0 10 17 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (1897) ST042327 > (1897) C13H16BrNO2 > (1897) 298.179565429688 > (1897) > (1897) 24 > (1897) A > (1897) 9 > (1897) MyriaScreenII > (1897) http://myriascreen.com/ > (1897) C(N1C(CO)CCCC1)(c1c(Br)cccc1)=O > (1897) 2-bromophenyl 2-(hydroxymethyl)piperidyl ketone > (1897) 3 > (1897) 4 > (1897) 3 > (1897) -3.93724536895752 > (1897) 2.8703236579895 > (1897) 2 > (1897) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -3.4900 0.4400 0.0000 C 0 0 0 0 0 0 -2.9900 1.3000 0.0000 C 0 0 0 0 0 0 -1.9800 1.3000 0.0000 C 0 0 0 0 0 0 -1.4800 0.4400 0.0000 C 0 0 0 0 0 0 -0.4900 0.4400 0.0000 C 0 0 0 0 0 0 0.0100 -0.4400 0.0000 C 0 0 0 0 0 0 1.0000 -0.4400 0.0000 N 0 0 0 0 0 0 1.5000 0.4400 0.0000 C 0 0 0 0 0 0 2.4900 0.4400 0.0000 C 0 0 0 0 0 0 3.4900 0.4400 0.0000 N 0 0 0 0 0 0 -0.4900 -1.3000 0.0000 O 0 0 0 0 0 0 -1.9800 -0.4400 0.0000 C 0 0 0 0 0 0 -2.9900 -0.4400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 13 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 1 0 8 9 1 0 9 10 3 0 12 13 2 0 M END > (1898) ST042335 > (1898) C10H10N2O > (1898) 174.202285766602 > (1898) > (1898) 24 > (1898) B > (1898) 9 > (1898) MyriaScreenII > (1898) http://myriascreen.com/ > (1898) c1ccc(CC(NCC#N)=O)cc1 > (1898) N-(cyanomethyl)-2-phenylacetamide > (1898) 3 > (1898) 4 > (1898) 2 > (1898) -2.95397090911865 > (1898) 0.792322814464569 > (1898) 1 > (1898) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -2.4900 1.7400 0.0000 C 0 0 0 0 0 0 -3.4900 1.7400 0.0000 C 0 0 0 0 0 0 -4.0000 0.8700 0.0000 C 0 0 0 0 0 0 -3.4900 0.0000 0.0000 C 0 0 0 0 0 0 -2.4900 0.0000 0.0000 C 0 0 0 0 0 0 -2.0000 0.8700 0.0000 C 0 0 0 0 0 0 -0.9900 0.8700 0.0000 O 0 0 0 0 0 0 -0.5000 0.0000 0.0000 C 0 0 0 0 0 0 0.5000 0.0000 0.0000 C 0 0 0 0 0 0 1.0100 -0.8700 0.0000 C 0 0 0 0 0 0 2.0100 -0.8700 0.0000 C 0 0 0 0 0 0 2.5000 -1.7400 0.0000 N 0 0 0 0 0 0 3.5000 -1.7500 0.0000 C 0 0 0 0 0 0 4.0000 -2.6000 0.0000 C 0 0 0 0 0 0 5.0000 -2.6000 0.0000 C 0 0 0 0 0 0 2.5000 0.0000 0.0000 O 0 0 0 0 0 0 -5.0000 0.8700 0.0000 Cl 0 0 0 0 0 0 -2.0000 2.6000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 18 1 0 2 3 2 0 3 4 1 0 3 17 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (1899) ST042369 > (1899) C13H17Cl2NO2 > (1899) 290.188934326172 > (1899) > (1899) 24 > (1899) C > (1899) 9 > (1899) MyriaScreenII > (1899) http://myriascreen.com/ > (1899) c1(cc(Cl)ccc1OCCCC(=O)NCCC)Cl > (1899) 4-(2,4-dichlorophenoxy)-N-propylbutanamide > (1899) 3 > (1899) 4 > (1899) 7 > (1899) -4.21767425537109 > (1899) 3.53936958312988 > (1899) 2 > (1899) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 2.5000 0.4300 0.0000 C 0 0 0 0 0 0 1.5000 0.4400 0.0000 C 0 0 0 0 0 0 0.9700 -0.4100 0.0000 C 0 0 0 0 0 0 -0.0300 -0.3900 0.0000 C 0 0 0 0 0 0 -0.5500 -1.2400 0.0000 O 0 0 0 0 0 0 -1.5500 -1.2100 0.0000 C 0 0 0 0 0 0 -2.0600 -2.0700 0.0000 C 0 0 0 0 0 0 -3.0600 -2.0400 0.0000 C 0 0 0 0 0 0 -3.5500 -1.1600 0.0000 C 0 0 0 0 0 0 -3.0200 -0.3100 0.0000 C 0 0 0 0 0 0 -2.0200 -0.3300 0.0000 C 0 0 0 0 0 0 -4.5400 -1.1300 0.0000 Cl 0 0 0 0 0 0 -1.5900 -2.9500 0.0000 Cl 0 0 0 0 0 0 2.9900 1.2900 0.0000 O 0 0 0 0 0 0 2.9900 -0.4300 0.0000 N 0 0 0 0 0 0 2.5000 -1.2900 0.0000 C 0 0 0 0 0 0 2.9900 -2.1600 0.0000 C 0 0 0 0 0 0 2.5000 -3.0400 0.0000 C 0 0 0 0 0 0 2.9900 -3.9100 0.0000 C 0 0 0 0 0 0 3.9900 -3.9100 0.0000 N 0 0 0 0 0 0 4.5000 -3.0400 0.0000 C 0 0 0 0 0 0 3.9900 -2.1700 0.0000 C 0 0 0 0 0 0 3.9900 -0.4400 0.0000 C 0 0 0 0 0 0 4.5000 -1.3100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 15 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 13 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 15 16 1 0 15 23 1 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 1 0 M END > (1900) ST042371 > (1900) C18H20Cl2N2O2 > (1900) 367.274475097656 > (1900) > (1900) 24 > (1900) D > (1900) 9 > (1900) MyriaScreenII > (1900) http://myriascreen.com/ > (1900) C(N(Cc1ccncc1)CC)(=O)CCCOc1c(cc(cc1)Cl)Cl > (1900) 4-(2,4-dichlorophenoxy)-N-ethyl-N-(4-pyridylmethyl)butanamide > (1900) 4 > (1900) 4 > (1900) 7 > (1900) -4.75091791152954 > (1900) 3.65430903434753 > (1900) 2 > (1900) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.2800 -0.9400 0.0000 C 0 0 0 0 0 0 0.0700 0.0300 0.0000 C 0 0 0 0 0 0 0.8100 0.7000 0.0000 C 0 0 0 0 0 0 1.7600 0.3900 0.0000 C 0 0 0 0 0 0 2.5100 1.0600 0.0000 C 0 0 0 0 0 0 2.3100 2.0300 0.0000 O 0 0 0 0 0 0 3.4500 0.7400 0.0000 O 0 0 0 0 0 0 3.6700 -0.2300 0.0000 C 0 0 0 0 0 0 1.9600 -0.5900 0.0000 C 0 0 0 0 0 0 1.2300 -1.2600 0.0000 C 0 0 0 0 0 0 -0.8900 0.3400 0.0000 N 0 0 0 0 0 0 -1.0900 1.3100 0.0000 C 0 0 0 0 0 0 -2.0400 1.6200 0.0000 C 0 0 0 0 0 0 -2.3500 2.5800 0.0000 C 0 0 0 0 0 0 -3.3500 2.5800 0.0000 C 0 0 0 0 0 0 -3.6700 1.6200 0.0000 C 0 0 0 0 0 0 -2.8500 1.0300 0.0000 S 0 0 0 0 0 0 -0.3500 1.9800 0.0000 O 0 0 0 0 0 0 -0.4700 -1.6100 0.0000 C 0 0 0 0 0 0 -0.2500 -2.5800 0.0000 O 0 0 0 0 0 0 -1.4100 -1.3000 0.0000 O 0 0 0 0 0 0 -2.1600 -1.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 19 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 5 7 1 0 7 8 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 18 2 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 2 0 19 21 1 0 21 22 1 0 M END > (1901) ST042420 > (1901) C15H13NO5S > (1901) 319.337951660156 > (1901) > (1901) 24 > (1901) E > (1901) 9 > (1901) MyriaScreenII > (1901) http://myriascreen.com/ > (1901) c1(c(NC(c2sccc2)=O)cc(C(=O)OC)cc1)C(=O)OC > (1901) methyl 4-(methoxycarbonyl)-3-(2-thienylcarbonylamino)benzoate > (1901) 6 > (1901) 4 > (1901) 5 > (1901) -4.22851371765137 > (1901) 3.28916215896606 > (1901) 5 > (1901) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 5.2700 -0.0200 0.0000 C 0 0 0 0 0 0 4.7700 0.8700 0.0000 C 0 0 0 0 0 0 3.7600 0.8800 0.0000 C 0 0 0 0 0 0 3.2700 1.7700 0.0000 O 0 0 0 0 0 0 2.2600 1.7800 0.0000 C 0 0 0 0 0 0 1.7400 0.9100 0.0000 C 0 0 0 0 0 0 0.7200 0.9300 0.0000 C 0 0 0 0 0 0 0.2100 0.0500 0.0000 C 0 0 0 0 0 0 0.7000 -0.8300 0.0000 C 0 0 0 0 0 0 1.7100 -0.8400 0.0000 C 0 0 0 0 0 0 2.2300 0.0300 0.0000 C 0 0 0 0 0 0 0.1900 -1.7000 0.0000 N 0 0 0 0 0 0 -0.8200 -1.6800 0.0000 S 0 0 0 0 0 0 -1.7900 -1.6800 0.0000 C 0 0 0 0 0 0 -2.2800 -2.5300 0.0000 C 0 0 0 0 0 0 -3.2600 -2.5300 0.0000 C 0 0 0 0 0 0 -3.7500 -1.6800 0.0000 C 0 0 0 0 0 0 -3.2600 -0.8300 0.0000 C 0 0 0 0 0 0 -2.2800 -0.8300 0.0000 C 0 0 0 0 0 0 -4.7600 -1.6800 0.0000 O 0 0 0 0 0 0 -5.2700 -0.8100 0.0000 C 0 0 0 0 0 0 -0.8200 -0.7000 0.0000 O 0 0 0 0 0 0 -0.8200 -2.6600 0.0000 O 0 0 0 0 0 0 1.7600 2.6600 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 24 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 13 22 2 0 13 23 2 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 1 0 M END > (1902) ST042476 > (1902) C17H19NO5S > (1902) 349.407592773438 > (1902) > (1902) 24 > (1902) F > (1902) 9 > (1902) MyriaScreenII > (1902) http://myriascreen.com/ > (1902) CCCOC(c1ccc(NS(c2ccc(cc2)OC)(=O)=O)cc1)=O > (1902) propyl 4-{[(4-methoxyphenyl)sulfonyl]amino}benzoate > (1902) 6 > (1902) 4 > (1902) 3 > (1902) -4.76502847671509 > (1902) 4.30692291259766 > (1902) 5 > (1902) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 4.5200 1.2800 0.0000 C 0 0 0 0 0 0 3.9900 0.4200 0.0000 C 0 0 0 0 0 0 2.9800 0.4300 0.0000 C 0 0 0 0 0 0 2.4900 1.3200 0.0000 C 0 0 0 0 0 0 1.4700 1.3300 0.0000 C 0 0 0 0 0 0 0.9600 0.4700 0.0000 N 0 0 0 0 0 0 1.4500 -0.4200 0.0000 C 0 0 0 0 0 0 0.9300 -1.3000 0.0000 C 0 0 0 0 0 0 1.4300 -2.1800 0.0000 O 0 0 0 0 0 0 -0.0600 0.4700 0.0000 S 0 0 0 0 0 0 -1.0400 0.4800 0.0000 C 0 0 0 0 0 0 -1.5200 -0.3700 0.0000 C 0 0 0 0 0 0 -2.5100 -0.3700 0.0000 C 0 0 0 0 0 0 -3.0000 0.4800 0.0000 C 0 0 0 0 0 0 -2.5100 1.3300 0.0000 C 0 0 0 0 0 0 -1.5200 1.3300 0.0000 C 0 0 0 0 0 0 -4.0200 0.4800 0.0000 O 0 0 0 0 0 0 -4.5200 1.3500 0.0000 C 0 0 0 0 0 0 -0.0600 -0.5000 0.0000 O 0 0 0 0 0 0 -0.0600 1.4600 0.0000 O 0 0 0 0 0 0 3.0000 2.1800 0.0000 C 0 0 0 0 0 0 4.0200 2.1600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 22 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 21 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 19 2 0 10 20 2 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 21 22 2 0 M END > (1903) ST042477 > (1903) C16H19NO4S > (1903) 321.397186279297 > (1903) > (1903) 24 > (1903) G > (1903) 9 > (1903) MyriaScreenII > (1903) http://myriascreen.com/ > (1903) c1ccc(CN(S(c2ccc(cc2)OC)(=O)=O)CCO)cc1 > (1903) (2-hydroxyethyl)[(4-methoxyphenyl)sulfonyl]benzylamine > (1903) 5 > (1903) 4 > (1903) 4 > (1903) -4.13948440551758 > (1903) 2.43240571022034 > (1903) 4 > (1903) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 5.4700 -2.2900 0.0000 C 0 0 0 0 0 0 4.4600 -2.2700 0.0000 C 0 0 0 0 0 0 3.9700 -1.3900 0.0000 C 0 0 0 0 0 0 4.4900 -0.5200 0.0000 C 0 0 0 0 0 0 5.5000 -0.5300 0.0000 C 0 0 0 0 0 0 5.9900 -1.4200 0.0000 C 0 0 0 0 0 0 4.0000 0.3600 0.0000 C 0 0 0 0 0 0 2.9800 0.3800 0.0000 C 0 0 0 0 0 0 2.4900 1.2600 0.0000 C 0 0 0 0 0 0 1.4900 1.2700 0.0000 N 0 0 0 0 0 0 0.9700 0.4100 0.0000 C 0 0 0 0 0 0 -0.0400 0.4200 0.0000 C 0 0 0 0 0 0 -0.5400 1.2900 0.0000 N 0 0 0 0 0 0 -0.0200 2.1700 0.0000 C 0 0 0 0 0 0 0.9900 2.1500 0.0000 C 0 0 0 0 0 0 -1.5500 1.3100 0.0000 S 0 0 0 0 0 0 -2.5200 1.3100 0.0000 C 0 0 0 0 0 0 -3.0100 0.4600 0.0000 C 0 0 0 0 0 0 -3.9900 0.4600 0.0000 C 0 0 0 0 0 0 -4.4700 1.3100 0.0000 C 0 0 0 0 0 0 -3.9900 2.1600 0.0000 C 0 0 0 0 0 0 -3.0100 2.1600 0.0000 C 0 0 0 0 0 0 -5.4900 1.3100 0.0000 O 0 0 0 0 0 0 -5.9900 2.1900 0.0000 C 0 0 0 0 0 0 -1.5500 0.3300 0.0000 O 0 0 0 0 0 0 -1.5500 2.2900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 16 25 2 0 16 26 2 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 23 24 1 0 M END > (1904) ST042484 > (1904) C20H24N2O3S > (1904) 372.488250732422 > (1904) > (1904) 24 > (1904) H > (1904) 9 > (1904) MyriaScreenII > (1904) http://myriascreen.com/ > (1904) c1ccc(/C=C\CN2CCN(S(c3ccc(cc3)OC)(=O)=O)CC2)cc1 > (1904) 1-((2E)-3-phenylprop-2-enyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine > (1904) 5 > (1904) 4 > (1904) 1 > (1904) -4.98351287841797 > (1904) 3.95226716995239 > (1904) 3 > (1904) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 3.2200 -2.2000 0.0000 C 0 0 0 0 0 0 2.2000 -2.1900 0.0000 C 0 0 0 0 0 0 1.7000 -1.3100 0.0000 C 0 0 0 0 0 0 2.2200 -0.4400 0.0000 C 0 0 0 0 0 0 3.2400 -0.4500 0.0000 C 0 0 0 0 0 0 3.7300 -1.3300 0.0000 C 0 0 0 0 0 0 3.7500 0.4300 0.0000 C 0 0 0 0 0 0 1.7200 0.4400 0.0000 N 0 0 0 0 0 0 2.2400 1.3200 0.0000 C 0 0 0 0 0 0 1.7400 2.2000 0.0000 C 0 0 0 0 0 0 0.7100 0.4600 0.0000 S 0 0 0 0 0 0 -0.2700 0.4600 0.0000 C 0 0 0 0 0 0 -0.7500 1.3100 0.0000 C 0 0 0 0 0 0 -1.7300 1.3100 0.0000 C 0 0 0 0 0 0 -2.2300 0.4600 0.0000 C 0 0 0 0 0 0 -1.7300 -0.3900 0.0000 C 0 0 0 0 0 0 -0.7500 -0.3900 0.0000 C 0 0 0 0 0 0 -3.2400 0.4600 0.0000 O 0 0 0 0 0 0 -3.7500 1.3400 0.0000 C 0 0 0 0 0 0 0.7100 1.4400 0.0000 O 0 0 0 0 0 0 0.7200 -0.5200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 1 0 11 20 2 0 11 21 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 M END > (1905) ST042487 > (1905) C16H19NO3S > (1905) 305.397796630859 > (1905) > (1905) 24 > (1905) A > (1905) 10 > (1905) MyriaScreenII > (1905) http://myriascreen.com/ > (1905) c1ccc(N(S(c2ccc(cc2)OC)(=O)=O)CC)c(C)c1 > (1905) ethyl[(4-methoxyphenyl)sulfonyl](2-methylphenyl)amine > (1905) 4 > (1905) 4 > (1905) 1 > (1905) -4.64380121231079 > (1905) 4.03302907943726 > (1905) 3 > (1905) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 3.2600 0.9100 0.0000 C 0 0 0 0 0 0 2.2600 0.9100 0.0000 C 0 0 0 0 0 0 1.7700 1.7800 0.0000 O 0 0 0 0 0 0 0.7600 1.7900 0.0000 C 0 0 0 0 0 0 0.2500 0.9200 0.0000 C 0 0 0 0 0 0 0.7500 0.0700 0.0000 C 0 0 0 0 0 0 0.2500 -0.8000 0.0000 C 0 0 0 0 0 0 -0.7500 -0.8000 0.0000 C 0 0 0 0 0 0 -1.2500 0.0800 0.0000 C 0 0 0 0 0 0 -0.7400 0.9300 0.0000 C 0 0 0 0 0 0 -1.2600 -1.6700 0.0000 N 0 0 0 0 0 0 -2.2500 -1.6500 0.0000 S 0 0 0 0 0 0 -3.2600 -1.6500 0.0000 C 0 0 0 0 0 0 -2.2500 -0.6500 0.0000 O 0 0 0 0 0 0 -2.2500 -2.6600 0.0000 O 0 0 0 0 0 0 0.2700 2.6600 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 14 2 0 12 15 2 0 M END > (1906) ST042559 > (1906) C10H13NO4S > (1906) 243.283554077148 > (1906) > (1906) 24 > (1906) B > (1906) 10 > (1906) MyriaScreenII > (1906) http://myriascreen.com/ > (1906) CCOC(c1ccc(NS(=O)(=O)C)cc1)=O > (1906) ethyl 4-[(methylsulfonyl)amino]benzoate > (1906) 5 > (1906) 4 > (1906) 2 > (1906) -3.4253089427948 > (1906) 1.56843149662018 > (1906) 4 > (1906) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -0.2400 1.3100 0.0000 C 0 0 0 0 0 0 -1.2400 1.3100 0.0000 C 0 0 0 0 0 0 -1.7300 0.4400 0.0000 C 0 0 0 0 0 0 -2.7400 0.4400 0.0000 C 0 0 0 0 0 0 -3.2400 1.3100 0.0000 C 0 0 0 0 0 0 -2.7400 2.1800 0.0000 C 0 0 0 0 0 0 -1.7300 2.1800 0.0000 C 0 0 0 0 0 0 -4.2400 1.3100 0.0000 O 0 0 0 0 0 0 -4.7500 2.1600 0.0000 C 0 0 0 0 0 0 0.2500 0.4400 0.0000 N 0 0 0 0 0 0 1.2500 0.4400 0.0000 C 0 0 0 0 0 0 1.7600 -0.4300 0.0000 C 0 0 0 0 0 0 2.7600 -0.4300 0.0000 C 0 0 0 0 0 0 3.2400 -1.2900 0.0000 C 0 0 0 0 0 0 4.2400 -1.3100 0.0000 C 0 0 0 0 0 0 4.7500 -2.1800 0.0000 C 0 0 0 0 0 0 0.2700 2.1600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 17 2 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (1907) ST042570 > (1907) C14H21NO2 > (1907) 235.326278686523 > (1907) > (1907) 24 > (1907) C > (1907) 10 > (1907) MyriaScreenII > (1907) http://myriascreen.com/ > (1907) C(c1ccc(cc1)OC)(=O)NCCCCCC > (1907) N-hexyl(4-methoxyphenyl)carboxamide > (1907) 3 > (1907) 4 > (1907) 5 > (1907) -4.20631456375122 > (1907) 3.82348275184631 > (1907) 2 > (1907) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 1.2400 0.4300 0.0000 C 0 0 0 0 0 0 0.2400 0.4300 0.0000 C 0 0 0 0 0 0 -0.2500 -0.4300 0.0000 C 0 0 0 0 0 0 -1.2400 -0.4300 0.0000 C 0 0 0 0 0 0 -1.7500 0.4300 0.0000 C 0 0 0 0 0 0 -1.2400 1.3000 0.0000 C 0 0 0 0 0 0 -0.2500 1.3000 0.0000 C 0 0 0 0 0 0 -2.7500 0.4300 0.0000 O 0 0 0 0 0 0 -3.2500 1.3000 0.0000 C 0 0 0 0 0 0 1.7500 1.3000 0.0000 O 0 0 0 0 0 0 1.7500 -0.4300 0.0000 N 0 0 0 0 0 0 2.7500 -0.4300 0.0000 C 0 0 0 0 0 0 3.2500 0.4300 0.0000 C 0 0 0 0 0 0 3.2500 -1.3000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 11 12 1 0 12 13 1 0 12 14 1 0 M END > (1908) ST042573 > (1908) C11H15NO2 > (1908) 193.245635986328 > (1908) > (1908) 24 > (1908) D > (1908) 10 > (1908) MyriaScreenII > (1908) http://myriascreen.com/ > (1908) C(NC(C)C)(c1ccc(cc1)OC)=O > (1908) (4-methoxyphenyl)-N-(methylethyl)carboxamide > (1908) 3 > (1908) 4 > (1908) 1 > (1908) -3.566978931427 > (1908) 2.57089924812317 > (1908) 2 > (1908) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 4.7400 1.8100 0.0000 C 0 0 0 0 0 0 5.2500 0.9400 0.0000 C 0 0 0 0 0 0 4.7500 0.0700 0.0000 C 0 0 0 0 0 0 3.7500 0.0600 0.0000 C 0 0 0 0 0 0 3.2400 -0.8100 0.0000 C 0 0 0 0 0 0 2.2400 -0.8100 0.0000 C 0 0 0 0 0 0 1.7500 0.0600 0.0000 C 0 0 0 0 0 0 0.7500 0.0600 0.0000 C 0 0 0 0 0 0 0.2500 -0.8100 0.0000 N 0 0 0 0 0 0 0.7500 -1.6800 0.0000 C 0 0 0 0 0 0 1.7500 -1.6800 0.0000 C 0 0 0 0 0 0 -0.7500 -0.8100 0.0000 S 0 0 0 0 0 0 -1.7500 -0.8100 0.0000 C 0 0 0 0 0 0 -2.2400 0.0600 0.0000 C 0 0 0 0 0 0 -3.2500 0.0600 0.0000 C 0 0 0 0 0 0 -3.7400 -0.8100 0.0000 C 0 0 0 0 0 0 -3.2500 -1.6600 0.0000 C 0 0 0 0 0 0 -2.2400 -1.6600 0.0000 C 0 0 0 0 0 0 -4.7400 -0.8100 0.0000 O 0 0 0 0 0 0 -5.2500 0.0600 0.0000 C 0 0 0 0 0 0 -0.7500 -1.8100 0.0000 O 0 0 0 0 0 0 -0.7500 0.1900 0.0000 O 0 0 0 0 0 0 3.2400 0.9300 0.0000 C 0 0 0 0 0 0 3.7500 1.8000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 24 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 23 1 0 5 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 1 0 12 21 2 0 12 22 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 23 24 2 0 M END > (1909) ST042648 > (1909) C19H23NO3S > (1909) 345.462554931641 > (1909) > (1909) 24 > (1909) E > (1909) 10 > (1909) MyriaScreenII > (1909) http://myriascreen.com/ > (1909) c1ccc(CC2CCN(S(c3ccc(cc3)OC)(=O)=O)CC2)cc1 > (1909) 1-[(4-methoxyphenyl)sulfonyl]-4-benzylpiperidine > (1909) 4 > (1909) 4 > (1909) 1 > (1909) -5.17704772949219 > (1909) 5.10889291763306 > (1909) 3 > (1909) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.5000 2.1700 0.0000 C 0 0 0 0 0 0 1.0100 1.3000 0.0000 C 0 0 0 0 0 0 0.5000 0.4300 0.0000 C 0 0 0 0 0 0 1.0100 -0.4300 0.0000 N 0 0 0 0 0 0 0.5000 -1.3000 0.0000 C 0 0 0 0 0 0 -0.5000 -1.3000 0.0000 C 0 0 0 0 0 0 -0.9900 -0.4300 0.0000 C 0 0 0 0 0 0 -1.9900 -0.4300 0.0000 C 0 0 0 0 0 0 -2.5000 -1.3000 0.0000 C 0 0 0 0 0 0 -1.9900 -2.1600 0.0000 C 0 0 0 0 0 0 -0.9900 -2.1600 0.0000 C 0 0 0 0 0 0 -3.5000 -1.3000 0.0000 Br 0 0 0 0 0 0 0.9900 -2.1700 0.0000 O 0 0 0 0 0 0 2.0100 -0.4300 0.0000 C 0 0 0 0 0 0 2.5000 0.4300 0.0000 C 0 0 0 0 0 0 3.5000 0.4300 0.0000 C 0 0 0 0 0 0 2.0100 1.3000 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 14 1 0 5 6 1 0 5 13 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 14 15 1 0 15 16 1 0 15 17 1 0 M END > (1910) ST042669 > (1910) C13H16BrNO2 > (1910) 298.179565429688 > (1910) > (1910) 24 > (1910) F > (1910) 10 > (1910) MyriaScreenII > (1910) http://myriascreen.com/ > (1910) CC1OC(CN(C(c2ccc(cc2)Br)=O)C1)C > (1910) 2,6-dimethylmorpholin-4-yl 4-bromophenyl ketone > (1910) 3 > (1910) 4 > (1910) 0 > (1910) -3.93241786956787 > (1910) 2.53692030906677 > (1910) 2 > (1910) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.6300 -0.0100 0.0000 C 0 0 0 0 0 0 0.7400 0.9700 0.0000 S 0 0 0 0 0 0 1.7100 1.1700 0.0000 C 0 0 0 0 0 0 2.2100 0.2900 0.0000 C 0 0 0 0 0 0 3.2000 0.2900 0.0000 C 0 0 0 0 0 0 3.7100 1.1600 0.0000 C 0 0 0 0 0 0 3.2200 2.0300 0.0000 C 0 0 0 0 0 0 2.2200 2.0300 0.0000 C 0 0 0 0 0 0 1.5300 -0.4400 0.0000 N 0 0 0 0 0 0 -0.2300 -0.5200 0.0000 N 0 0 0 0 0 0 -1.1000 -0.0300 0.0000 C 0 0 0 0 0 0 -1.9700 -0.5200 0.0000 C 0 0 0 0 0 0 -1.9700 -1.5200 0.0000 C 0 0 0 0 0 0 -2.8400 -2.0300 0.0000 N 0 0 0 0 0 0 -3.7100 -1.5200 0.0000 C 0 0 0 0 0 0 -3.7100 -0.5200 0.0000 C 0 0 0 0 0 0 -2.8400 -0.0100 0.0000 C 0 0 0 0 0 0 -1.1000 0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 2 0 10 11 1 0 11 12 1 0 11 18 2 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (1911) ST042698 > (1911) C13H9N3OS > (1911) 255.300079345703 > (1911) > (1911) 24 > (1911) G > (1911) 10 > (1911) MyriaScreenII > (1911) http://myriascreen.com/ > (1911) c1(nc2ccccc2s1)NC(c1cnccc1)=O > (1911) N-benzothiazol-2-yl-3-pyridylcarboxamide > (1911) 4 > (1911) 4 > (1911) 1 > (1911) -3.67084789276123 > (1911) 1.8100426197052 > (1911) 1 > (1911) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 2.5100 0.8500 0.0000 C 0 0 0 0 0 0 3.0100 -0.0500 0.0000 C 0 0 0 0 0 0 2.4900 -0.9300 0.0000 C 0 0 0 0 0 0 1.4700 -0.9200 0.0000 C 0 0 0 0 0 0 0.9700 -0.0300 0.0000 C 0 0 0 0 0 0 1.4900 0.8500 0.0000 C 0 0 0 0 0 0 0.9800 1.7400 0.0000 N 0 0 0 0 0 0 1.5000 2.6200 0.0000 C 0 0 0 0 0 0 2.5100 2.6100 0.0000 C 0 0 0 0 0 0 0.9800 3.5000 0.0000 O 0 0 0 0 0 0 0.9500 -1.7900 0.0000 N 0 0 0 0 0 0 -0.0700 -1.7800 0.0000 S 0 0 0 0 0 0 -1.0400 -1.7800 0.0000 C 0 0 0 0 0 0 -1.5300 -0.9500 0.0000 C 0 0 0 0 0 0 -2.4900 -0.9500 0.0000 C 0 0 0 0 0 0 -2.9800 -1.7800 0.0000 C 0 0 0 0 0 0 -2.4900 -2.6100 0.0000 C 0 0 0 0 0 0 -1.5300 -2.6100 0.0000 C 0 0 0 0 0 0 -1.0200 -3.5000 0.0000 Cl 0 0 0 0 0 0 -3.0100 -0.0600 0.0000 Cl 0 0 0 0 0 0 -0.0700 -2.7500 0.0000 O 0 0 0 0 0 0 -0.0700 -0.8100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 11 12 1 0 12 13 1 0 12 21 2 0 12 22 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (1912) ST042729 > (1912) C14H12Cl2N2O3S > (1912) 359.232360839844 > (1912) > (1912) 24 > (1912) H > (1912) 10 > (1912) MyriaScreenII > (1912) http://myriascreen.com/ > (1912) c1ccc(NS(c2cc(Cl)ccc2Cl)(=O)=O)cc1NC(=O)C > (1912) N-(3-{[(2,5-dichlorophenyl)sulfonyl]amino}phenyl)acetamide > (1912) 5 > (1912) 4 > (1912) 1 > (1912) -4.2929105758667 > (1912) 3.25703096389771 > (1912) 3 > (1912) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 4.4900 -1.2600 0.0000 C 0 0 0 0 0 0 3.9900 -0.3900 0.0000 C 0 0 0 0 0 0 2.9900 -0.3800 0.0000 N 0 0 0 0 0 0 2.5000 0.4900 0.0000 C 0 0 0 0 0 0 1.5100 0.5000 0.0000 C 0 0 0 0 0 0 1.0200 -0.3700 0.0000 N 0 0 0 0 0 0 1.5100 -1.2400 0.0000 C 0 0 0 0 0 0 2.4800 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.3700 0.0000 S 0 0 0 0 0 0 -1.0000 -0.3700 0.0000 C 0 0 0 0 0 0 -1.5000 -1.2200 0.0000 C 0 0 0 0 0 0 -2.5000 -1.2200 0.0000 C 0 0 0 0 0 0 -3.0100 -0.3700 0.0000 C 0 0 0 0 0 0 -2.5000 0.5000 0.0000 C 0 0 0 0 0 0 -1.5000 0.5000 0.0000 C 0 0 0 0 0 0 -4.0100 -0.3700 0.0000 N 0 0 0 0 0 0 -4.5000 0.5000 0.0000 C 0 0 0 0 0 0 -4.0100 1.3700 0.0000 C 0 0 0 0 0 0 -5.5000 0.5000 0.0000 O 0 0 0 0 0 0 -0.0100 -1.3700 0.0000 O 0 0 0 0 0 0 -0.0100 0.6300 0.0000 O 0 0 0 0 0 0 5.5000 -1.2800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 22 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 9 1 0 7 8 1 0 9 10 1 0 9 20 2 0 9 21 2 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 1 0 17 19 2 0 M END > (1913) ST042744 > (1913) C14H21N3O4S > (1913) 327.404571533203 > (1913) > (1913) 24 > (1913) A > (1913) 11 > (1913) MyriaScreenII > (1913) http://myriascreen.com/ > (1913) C(O)CN1CCN(S(c2ccc(NC(=O)C)cc2)(=O)=O)CC1 > (1913) N-(4-{[4-(2-hydroxyethyl)piperazinyl]sulfonyl}phenyl)acetamide > (1913) 7 > (1913) 4 > (1913) 2 > (1913) -3.06067419052124 > (1913) -0.983657360076904 > (1913) 4 > (1913) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -0.7500 0.4300 0.0000 C 0 0 0 0 0 0 0.2500 0.4300 0.0000 C 0 0 0 0 0 0 0.7500 -0.4300 0.0000 N 0 0 0 0 0 0 1.7500 -0.4300 0.0000 C 0 0 0 0 0 0 2.2600 -1.3000 0.0000 C 0 0 0 0 0 0 2.7500 -2.1700 0.0000 N 0 0 0 0 0 0 0.7400 1.3000 0.0000 O 0 0 0 0 0 0 -1.2500 1.3000 0.0000 C 0 0 0 0 0 0 -2.2500 1.3000 0.0000 C 0 0 0 0 0 0 -2.7500 0.4300 0.0000 C 0 0 0 0 0 0 -2.2500 -0.4300 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4300 0.0000 C 0 0 0 0 0 0 -0.7400 2.1700 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 12 1 0 2 3 1 0 2 7 2 0 3 4 1 0 4 5 1 0 5 6 3 0 8 9 1 0 8 13 1 0 9 10 2 0 10 11 1 0 11 12 2 0 M END > (1914) ST042773 > (1914) C9H7FN2O > (1914) 178.165863037109 > (1914) > (1914) 24 > (1914) B > (1914) 11 > (1914) MyriaScreenII > (1914) http://myriascreen.com/ > (1914) c1(C(=O)NCC#N)c(F)cccc1 > (1914) N-(cyanomethyl)(2-fluorophenyl)carboxamide > (1914) 3 > (1914) 4 > (1914) 2 > (1914) -2.82554626464844 > (1914) 0.595104396343231 > (1914) 1 > (1914) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.8700 0.0000 C 0 0 0 0 0 0 -0.2600 0.8700 0.0000 C 0 0 0 0 0 0 0.2300 1.7400 0.0000 O 0 0 0 0 0 0 0.2500 0.0000 0.0000 N 0 0 0 0 0 0 1.2500 0.0000 0.0000 C 0 0 0 0 0 0 1.7600 -0.8700 0.0000 C 0 0 0 0 0 0 1.2600 -1.7400 0.0000 C 0 0 0 0 0 0 1.7600 -2.6100 0.0000 C 0 0 0 0 0 0 2.7600 -2.5900 0.0000 C 0 0 0 0 0 0 3.2600 -1.7300 0.0000 C 0 0 0 0 0 0 2.7600 -0.8700 0.0000 N 0 0 0 0 0 0 -1.7600 1.7400 0.0000 C 0 0 0 0 0 0 -2.7500 1.7400 0.0000 C 0 0 0 0 0 0 -3.2600 0.8800 0.0000 C 0 0 0 0 0 0 -2.7500 0.0100 0.0000 C 0 0 0 0 0 0 -1.7600 0.0000 0.0000 C 0 0 0 0 0 0 -1.2600 2.6100 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 16 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 12 17 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (1915) ST042776 > (1915) C13H11FN2O > (1915) 230.241622924805 > (1915) > (1915) 24 > (1915) C > (1915) 11 > (1915) MyriaScreenII > (1915) http://myriascreen.com/ > (1915) c1(C(NCc2ncccc2)=O)c(F)cccc1 > (1915) (2-fluorophenyl)-N-(2-pyridylmethyl)carboxamide > (1915) 3 > (1915) 4 > (1915) 3 > (1915) -3.54588580131531 > (1915) 1.939612865448 > (1915) 1 > (1915) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 0.2500 1.3100 0.0000 C 0 0 0 0 0 0 1.2500 1.3100 0.0000 C 0 0 0 0 0 0 1.7400 0.4400 0.0000 N 0 0 0 0 0 0 1.2500 -0.4300 0.0000 C 0 0 0 0 0 0 1.7500 -1.2900 0.0000 C 0 0 0 0 0 0 1.2500 -2.1600 0.0000 C 0 0 0 0 0 0 1.7500 -3.0300 0.0000 C 0 0 0 0 0 0 1.7400 2.1700 0.0000 O 0 0 0 0 0 0 -0.2600 2.1600 0.0000 C 0 0 0 0 0 0 -1.2600 2.1600 0.0000 C 0 0 0 0 0 0 -1.7500 1.3100 0.0000 C 0 0 0 0 0 0 -1.2500 0.4400 0.0000 C 0 0 0 0 0 0 -0.2500 0.4400 0.0000 C 0 0 0 0 0 0 0.2600 3.0300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 13 1 0 2 3 1 0 2 8 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 12 13 2 0 M END > (1916) ST042778 > (1916) C11H14FNO > (1916) 195.236709594727 > (1916) > (1916) 24 > (1916) D > (1916) 11 > (1916) MyriaScreenII > (1916) http://myriascreen.com/ > (1916) c1(C(=O)NCCCC)c(F)cccc1 > (1916) N-butyl(2-fluorophenyl)carboxamide > (1916) 2 > (1916) 4 > (1916) 4 > (1916) -3.74820923805237 > (1916) 3.18229103088379 > (1916) 1 > (1916) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -3.0000 0.8700 0.0000 C 0 0 0 0 0 0 -2.4900 0.0100 0.0000 C 0 0 0 0 0 0 -1.4900 0.0100 0.0000 C 0 0 0 0 0 0 -1.0000 0.8700 0.0000 C 0 0 0 0 0 0 0.0000 0.8700 0.0000 C 0 0 0 0 0 0 0.4900 1.7400 0.0000 O 0 0 0 0 0 0 0.4900 0.0100 0.0000 N 0 0 0 0 0 0 0.0000 -0.8600 0.0000 C 0 0 0 0 0 0 0.4900 -1.7300 0.0000 C 0 0 0 0 0 0 0.0000 -2.5900 0.0000 C 0 0 0 0 0 0 1.5100 -1.7300 0.0000 O 0 0 0 0 0 0 2.0000 -0.8600 0.0000 C 0 0 0 0 0 0 1.4900 0.0100 0.0000 C 0 0 0 0 0 0 3.0000 -0.8600 0.0000 C 0 0 0 0 0 0 -1.5100 1.7300 0.0000 C 0 0 0 0 0 0 -2.5100 1.7400 0.0000 C 0 0 0 0 0 0 -0.9900 2.5900 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 16 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 2 0 5 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 15 16 1 0 15 17 1 0 M END > (1917) ST042791 > (1917) C13H16FNO2 > (1917) 237.273986816406 > (1917) > (1917) 24 > (1917) E > (1917) 11 > (1917) MyriaScreenII > (1917) http://myriascreen.com/ > (1917) c1ccc(C(N2CC(C)OC(C2)C)=O)c(F)c1 > (1917) 2,6-dimethylmorpholin-4-yl 2-fluorophenyl ketone > (1917) 3 > (1917) 4 > (1917) 1 > (1917) -3.74193263053894 > (1917) 2.22116255760193 > (1917) 2 > (1917) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 0.7500 0.8700 0.0000 C 0 0 0 0 0 0 -0.2500 0.8700 0.0000 C 0 0 0 0 0 0 -0.7500 0.0000 0.0000 C 0 0 0 0 0 0 -1.7500 0.0000 0.0000 C 0 0 0 0 0 0 -2.2500 0.8700 0.0000 C 0 0 0 0 0 0 -1.7500 1.7300 0.0000 C 0 0 0 0 0 0 -0.7500 1.7300 0.0000 C 0 0 0 0 0 0 -3.2500 0.8700 0.0000 F 0 0 0 0 0 0 1.2500 0.0000 0.0000 N 0 0 0 0 0 0 2.2500 0.0000 0.0000 C 0 0 0 0 0 0 2.7500 -0.8700 0.0000 C 0 0 0 0 0 0 3.2500 -1.7300 0.0000 N 0 0 0 0 0 0 1.2500 1.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 13 2 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 9 10 1 0 10 11 1 0 11 12 3 0 M END > (1918) ST042799 > (1918) C9H7FN2O > (1918) 178.165863037109 > (1918) > (1918) 24 > (1918) F > (1918) 11 > (1918) MyriaScreenII > (1918) http://myriascreen.com/ > (1918) C(c1ccc(cc1)F)(=O)NCC#N > (1918) N-(cyanomethyl)(4-fluorophenyl)carboxamide > (1918) 3 > (1918) 4 > (1918) 1 > (1918) -2.73659300804138 > (1918) 0.299588561058044 > (1918) 1 > (1918) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 1.0000 0.4400 0.0000 C 0 0 0 0 0 0 0.0000 0.4400 0.0000 C 0 0 0 0 0 0 -0.5100 -0.4300 0.0000 C 0 0 0 0 0 0 -1.5100 -0.4300 0.0000 C 0 0 0 0 0 0 -2.0000 0.4300 0.0000 C 0 0 0 0 0 0 -1.5100 1.2900 0.0000 C 0 0 0 0 0 0 -0.5100 1.2900 0.0000 C 0 0 0 0 0 0 -3.0000 0.4300 0.0000 F 0 0 0 0 0 0 1.4900 1.3100 0.0000 O 0 0 0 0 0 0 1.4900 -0.4400 0.0000 N 0 0 0 0 0 0 2.4900 -0.4400 0.0000 C 0 0 0 0 0 0 3.0000 -1.3100 0.0000 C 0 0 0 0 0 0 3.0000 0.4300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 10 11 1 0 11 12 1 0 11 13 1 0 M END > (1919) ST042809 > (1919) C10H12FNO > (1919) 181.209823608398 > (1919) > (1919) 24 > (1919) G > (1919) 11 > (1919) MyriaScreenII > (1919) http://myriascreen.com/ > (1919) C(NC(C)C)(c1ccc(cc1)F)=O > (1919) (4-fluorophenyl)-N-(methylethyl)carboxamide > (1919) 2 > (1919) 4 > (1919) 1 > (1919) -3.48209619522095 > (1919) 2.62851691246033 > (1919) 1 > (1919) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 2.5100 -1.7400 0.0000 C 0 0 0 0 0 0 3.0000 -0.8700 0.0000 C 0 0 0 0 0 0 2.4900 -0.0100 0.0000 C 0 0 0 0 0 0 1.5100 -0.0100 0.0000 N 0 0 0 0 0 0 1.0000 0.8700 0.0000 C 0 0 0 0 0 0 0.0000 0.8700 0.0000 C 0 0 0 0 0 0 -0.4900 1.7300 0.0000 C 0 0 0 0 0 0 -1.4900 1.7300 0.0000 C 0 0 0 0 0 0 -2.0000 0.8600 0.0000 C 0 0 0 0 0 0 -1.4900 0.0100 0.0000 C 0 0 0 0 0 0 -0.4900 0.0100 0.0000 C 0 0 0 0 0 0 -3.0000 0.8600 0.0000 F 0 0 0 0 0 0 1.5100 1.7400 0.0000 O 0 0 0 0 0 0 1.0000 -0.8600 0.0000 C 0 0 0 0 0 0 0.0000 -0.8600 0.0000 C 0 0 0 0 0 0 -0.4900 -1.7400 0.0000 C 0 0 0 0 0 0 1.5100 -1.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 14 1 0 5 6 1 0 5 13 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 14 15 1 0 14 17 1 0 15 16 1 0 M END > (1920) ST042810 > (1920) C14H18FNO > (1920) 235.301467895508 > (1920) > (1920) 24 > (1920) H > (1920) 11 > (1920) MyriaScreenII > (1920) http://myriascreen.com/ > (1920) C1CCN(C(c2ccc(cc2)F)=O)C(CC)C1 > (1920) 2-ethylpiperidyl 4-fluorophenyl ketone > (1920) 2 > (1920) 4 > (1920) 1 > (1920) -4.29802083969116 > (1920) 3.998211145401 > (1920) 1 > (1920) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 S 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.2500 0.0000 N 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 S 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 4.7600 1.7500 0.0000 O 0 0 0 0 0 0 4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 O 0 0 0 0 0 0 0.4300 -0.7500 0.0000 O 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 N 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 17 2 0 7 18 2 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 12 15 2 0 13 14 1 0 19 20 1 0 20 21 1 0 20 22 2 0 M END > (1921) R305677 > (1921) C13H19N3O4S2 > (1921) 345.443695068359 > (1921) > (1921) 25 > (1921) A > (1921) 2 > (1921) MyriaScreenII > (1921) http://myriascreen.com/ > (1921) c1c(ccc(c1)S(NN1CC(S(CC1)=O)C)(=O)=O)NC(C)=O > (1921) N-(4-{[(2-methyl-1-oxo-1,4-thiazaperhydroin-4-yl)amino]sulfonyl}phenyl)acetami de > (1921) 7 > (1921) 4 > (1921) 1 > (1921) -3.28584671020508 > (1921) -8.69041904807091E-02 > (1921) 4 > (1921) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2500 -1.6900 0.0000 S 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2500 -0.2400 0.0000 O 0 0 0 0 0 0 2.0900 0.2400 0.0000 C 0 0 0 0 0 0 2.9200 -0.2400 0.0000 C 0 0 0 0 0 0 3.7600 0.2400 0.0000 C 0 0 0 0 0 0 3.7600 1.2100 0.0000 C 0 0 0 0 0 0 2.9200 1.6900 0.0000 C 0 0 0 0 0 0 2.0900 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 -1.6900 0.0000 O 0 0 0 0 0 0 -2.9200 -1.6900 0.0000 C 0 0 0 0 0 0 -3.7600 -1.2100 0.0000 C 0 0 0 0 0 0 -3.7600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9200 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (1922) R306223 > (1922) C14H11NO2S > (1922) 257.312866210938 > (1922) > (1922) 25 > (1922) B > (1922) 2 > (1922) MyriaScreenII > (1922) http://myriascreen.com/ > (1922) c12c(sc(n2COc2ccccc2)=O)cccc1 > (1922) 3-(phenoxymethyl)-3-hydrobenzothiazol-2-one > (1922) 3 > (1922) 4 > (1922) 2 > (1922) -4.24812984466553 > (1922) 3.61148405075073 > (1922) 2 > (1922) 0 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 1 0 0 0 0 0999 V2000 -3.7400 0.0000 0.0000 C 0 0 0 0 0 0 -3.7400 -0.9600 0.0000 C 0 0 0 0 0 0 -2.9100 -1.4400 0.0000 C 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 C 0 0 0 0 0 0 -2.0700 0.0000 0.0000 C 0 0 0 0 0 0 -2.9100 0.4800 0.0000 C 0 0 0 0 0 0 -1.2400 0.4800 0.0000 C 0 0 0 0 0 0 -0.4100 0.0000 0.0000 C 0 0 0 0 0 0 -0.4100 -0.9600 0.0000 C 0 0 1 0 0 0 0.1500 -0.6400 0.0000 H 0 0 0 0 0 0 -1.2400 -1.4400 0.0000 C 0 0 0 0 0 0 0.4100 -1.4400 0.0000 C 0 0 0 0 0 0 0.4100 -2.4000 0.0000 O 0 0 0 0 0 0 -0.4300 -2.8800 0.0000 C 0 0 0 0 0 0 1.2500 -0.9700 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 1.4400 0.0000 C 0 0 0 0 0 0 -0.4100 1.9200 0.0000 C 0 0 0 0 0 0 -1.2400 1.4400 0.0000 C 0 0 2 0 0 0 -1.2400 2.0900 0.0000 H 0 0 0 0 0 0 -2.0700 1.9200 0.0000 O 0 0 0 0 0 0 0.4200 2.4000 0.0000 C 0 0 0 0 0 0 2.0800 1.4400 0.0000 C 0 0 1 0 0 0 2.0800 0.4800 0.0000 C 0 0 0 0 0 0 1.2400 0.0000 0.0000 C 0 0 0 0 0 0 2.0800 2.4000 0.0000 C 0 0 0 0 0 0 3.7400 2.3900 0.0000 C 0 0 0 0 0 0 3.7400 1.4300 0.0000 C 0 0 0 0 0 0 2.9100 0.9500 0.0000 O 0 0 0 0 0 0 4.5700 0.9500 0.0000 O 0 0 0 0 0 0 -2.0700 0.9600 0.0000 C 0 0 0 0 0 0 -4.5700 -1.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 32 2 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 5 7 1 0 5 31 1 0 7 8 1 0 19 7 1 0 9 8 1 0 8 16 1 0 9 10 1 1 9 11 1 0 9 12 1 0 12 13 1 0 12 15 2 0 13 14 1 0 16 17 1 0 16 25 1 0 17 18 1 0 17 22 1 0 23 17 1 0 19 18 1 0 19 20 1 1 19 21 1 0 23 24 1 0 23 26 1 0 23 29 1 1 24 25 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 2 0 M END > (1923) R306665 > (1923) C24H32O6 > (1923) 416.514465332031 > (1923) > (1923) 25 > (1923) C > (1923) 2 > (1923) MyriaScreenII > (1923) http://myriascreen.com/ > (1923) C1C(C=C2C(C1)(C1C([C@@H](C2)C(OC)=O)C2C(C[C@H]1O)(C)[C]1(CC2)CCC(O1)=O)C)=O > (1923) methyl (14R,19R,22R)-22-hydroxy-7,20-dimethyl-2,10-dioxospiro[3,4,5-trihydrofu ran-5,14'-tetracyclo[8.7.0.0<2,7>.0<11,15>]heptadecane]-11-ene-14-carboxylate > (1923) 6 > (1923) 4 > (1923) 1 > (1923) -5.28226280212402 > (1923) 4.80231237411499 > (1923) 6 > (1923) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.0700 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2400 -0.9600 0.0000 S 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4100 0.9500 0.0000 C 0 0 0 0 0 0 1.2400 0.4800 0.0000 C 0 0 0 0 0 0 2.0700 0.9500 0.0000 C 0 0 0 0 0 0 2.9000 0.4800 0.0000 N 0 0 0 0 0 0 3.7300 0.9500 0.0000 O 0 0 0 0 0 0 0.4100 -0.9600 0.0000 S 0 0 0 0 0 0 -2.9000 -0.9500 0.0000 C 0 0 0 0 0 0 -3.7300 -0.4800 0.0000 C 0 0 0 0 0 0 -3.7300 0.4800 0.0000 C 0 0 0 0 0 0 -2.9000 0.9600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 1 0 4 11 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (1924) R306916 > (1924) C10H10N2OS2 > (1924) 238.334274291992 > (1924) > (1924) 25 > (1924) D > (1924) 2 > (1924) MyriaScreenII > (1924) http://myriascreen.com/ > (1924) c12c(sc(n2CC\C=N\O)=S)cccc1 > (1924) 3-(3-(hydroxyimino)propyl)-3-hydrobenzothiazole-2-thione > (1924) 3 > (1924) 4 > (1924) 4 > (1924) -3.751540184021 > (1924) 2.70289063453674 > (1924) 1 > (1924) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.8500 1.2200 0.0000 C 0 0 0 0 0 0 -0.8500 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.2500 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 C 0 0 0 0 0 0 1.6800 1.7000 0.0000 C 0 0 0 0 0 0 2.5300 1.2200 0.0000 C 0 0 0 0 0 0 2.5300 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 3.3700 -0.2500 0.0000 S 0 0 0 0 0 0 4.2200 0.2400 0.0000 N 0 0 0 0 0 0 5.0600 -0.2500 0.0000 C 0 0 0 0 0 0 3.3700 -1.2200 0.0000 O 0 0 0 0 0 0 3.3700 0.7300 0.0000 O 0 0 0 0 0 0 0.0000 -1.2200 0.0000 N 0 0 0 0 0 0 -0.8500 -1.7000 0.0000 O 0 0 0 0 0 0 -1.6900 -0.2500 0.0000 C 0 0 0 0 0 0 -2.5300 0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 1.7000 0.0000 C 0 0 0 0 0 0 -3.3800 -0.2500 0.0000 S 0 0 0 0 0 0 -4.2100 0.2400 0.0000 N 0 0 0 0 0 0 -5.0600 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3800 -1.2200 0.0000 O 0 0 0 0 0 0 -3.3800 0.7300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 15 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 13 2 0 10 14 2 0 11 12 1 0 15 16 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 21 24 2 0 21 25 2 0 22 23 1 0 M END > (1925) R328979 > (1925) C15H15N3O5S2 > (1925) 381.433319091797 > (1925) > (1925) 25 > (1925) E > (1925) 2 > (1925) MyriaScreenII > (1925) http://myriascreen.com/ > (1925) c12c(/C(c3c2ccc(c3)S(NC)(=O)=O)=N/O)cc(cc1)S(NC)(=O)=O > (1925) ({9-(hydroxyimino)-7-[(methylamino)sulfonyl]fluoren-2-yl}sulfonyl)methylamine > (1925) 8 > (1925) 4 > (1925) 3 > (1925) -3.76894021034241 > (1925) 1.28230810165405 > (1925) 5 > (1925) 3 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -0.8400 1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 C 0 0 0 0 0 0 1.6900 1.7100 0.0000 C 0 0 0 0 0 0 2.5300 1.2200 0.0000 C 0 0 0 0 0 0 2.5300 0.2400 0.0000 C 0 0 0 0 0 0 1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 3.3800 -0.2400 0.0000 S 0 0 0 0 0 0 4.2200 0.2400 0.0000 N 0 0 0 0 0 0 5.0700 -0.2400 0.0000 C 0 0 0 0 0 0 5.9100 0.2400 0.0000 C 0 0 0 0 0 0 3.3800 -1.2200 0.0000 O 0 0 0 0 0 0 3.3800 0.7300 0.0000 O 0 0 0 0 0 0 0.0000 -1.2200 0.0000 N 0 0 0 0 0 0 -0.8400 -1.7100 0.0000 O 0 0 0 0 0 0 -1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 1.7100 0.0000 C 0 0 0 0 0 0 -3.3800 -0.2400 0.0000 S 0 0 0 0 0 0 -4.2200 0.2400 0.0000 N 0 0 0 0 0 0 -5.0700 -0.2400 0.0000 C 0 0 0 0 0 0 -5.9100 0.2400 0.0000 C 0 0 0 0 0 0 -3.3800 -1.2200 0.0000 O 0 0 0 0 0 0 -3.3800 0.7300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 16 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 14 2 0 10 15 2 0 11 12 1 0 12 13 1 0 16 17 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 22 26 2 0 22 27 2 0 23 24 1 0 24 25 1 0 M END > (1926) R329029 > (1926) C17H19N3O5S2 > (1926) 409.487091064453 > (1926) > (1926) 25 > (1926) F > (1926) 2 > (1926) MyriaScreenII > (1926) http://myriascreen.com/ > (1926) c12c(/C(c3c2ccc(c3)S(NCC)(=O)=O)=N/O)cc(cc1)S(NCC)(=O)=O > (1926) ethyl({7-[(ethylamino)sulfonyl]-9-(hydroxyimino)fluoren-2-yl}sulfonyl)amine > (1926) 8 > (1926) 4 > (1926) 5 > (1926) -4.44342851638794 > (1926) 2.98338580131531 > (1926) 5 > (1926) 3 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -0.8500 2.7000 0.0000 C 0 0 0 0 0 0 -0.8500 1.7200 0.0000 C 0 0 0 0 0 0 0.0000 1.2300 0.0000 N 0 0 0 0 0 0 0.8400 1.7200 0.0000 C 0 0 0 0 0 0 0.8400 2.7100 0.0000 C 0 0 0 0 0 0 0.0000 3.1900 0.0000 C 0 0 0 0 0 0 1.7000 1.2300 0.0000 C 0 0 0 0 0 0 1.7000 0.2500 0.0000 C 0 0 0 0 0 0 2.5500 -0.2400 0.0000 N 0 0 0 0 0 0 3.4000 0.2500 0.0000 C 0 0 0 0 0 0 3.4000 1.2300 0.0000 C 0 0 0 0 0 0 4.2500 1.7200 0.0000 C 0 0 0 0 0 0 5.1000 1.2300 0.0000 C 0 0 0 0 0 0 5.1000 0.2500 0.0000 C 0 0 0 0 0 0 4.2500 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 S 0 0 0 0 0 0 0.8500 -0.2400 0.0000 O 0 0 0 0 0 0 -0.8500 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8500 -1.2200 0.0000 C 0 0 0 0 0 0 -1.7000 -1.7200 0.0000 C 0 0 0 0 0 0 -2.5500 -1.2300 0.0000 C 0 0 0 0 0 0 -3.4000 -1.7200 0.0000 C 0 0 0 0 0 0 -3.4000 -2.7000 0.0000 C 0 0 0 0 0 0 -2.5500 -3.1900 0.0000 C 0 0 0 0 0 0 -1.7000 -2.7000 0.0000 C 0 0 0 0 0 0 -4.2500 -1.2300 0.0000 N 0 0 0 0 0 0 -5.1000 -1.7200 0.0000 O 0 0 0 0 0 0 -4.2500 -0.2400 0.0000 O 0 0 0 0 0 0 0.8500 0.7400 0.0000 O 0 0 0 0 0 0 -1.7000 1.2300 0.0000 C 0 0 0 0 0 0 -2.5500 1.7200 0.0000 C 0 0 0 0 0 0 -2.5500 2.7100 0.0000 C 0 0 0 0 0 0 -1.7000 3.1900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 33 1 0 2 3 1 0 2 30 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 2 0 16 18 1 0 16 29 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 22 26 1 0 23 24 1 0 24 25 2 0 26 27 2 0 26 28 1 0 30 31 2 0 31 32 1 0 32 33 2 0 M CHG 2 26 1 28 -1 M END > (1927) R335401 > (1927) C25H19N3O4S > (1927) 457.509674072266 > (1927) > (1927) 25 > (1927) G > (1927) 2 > (1927) MyriaScreenII > (1927) http://myriascreen.com/ > (1927) c12c(N(C(C=C1)c1c[nH]c3c1cccc3)S(=O)(/C=C\c1cc(ccc1)[N+](=O)[O-])=O)cccc2 > (1927) 1-{[(1E)-2-(3-nitrophenyl)vinyl]sulfonyl}-2-indol-3-yl-1,2-dihydroquinoline > (1927) 7 > (1927) 3 > (1927) 3 > (1927) -6.18340873718262 > (1927) 6.9779200553894 > (1927) 4 > (1927) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -3.7700 0.4800 0.0000 N 0 0 0 0 0 0 -3.7700 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9300 -0.9700 0.0000 N 0 0 0 0 0 0 -2.1000 -0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 0.4800 0.0000 C 0 0 0 0 0 0 -2.9300 0.9700 0.0000 C 0 0 0 0 0 0 -2.9300 1.9400 0.0000 O 0 0 0 0 0 0 -0.4200 0.4800 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 N 0 0 0 0 0 0 0.4200 -0.9700 0.0000 S 0 0 0 0 0 0 1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 2.1000 -0.9700 0.0000 C 0 0 0 0 0 0 2.9300 -0.4800 0.0000 C 0 0 0 0 0 0 3.7700 -0.9700 0.0000 C 0 0 0 0 0 0 4.6100 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.9700 0.0000 C 0 0 0 0 0 0 1.2600 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 1.9400 0.0000 C 0 0 0 0 0 0 -2.9300 -1.9400 0.0000 C 0 0 0 0 0 0 -4.6100 -0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 17 19 1 0 M END > (1928) R336963 > (1928) C14H22N4O2S > (1928) 310.420440673828 > (1928) > (1928) 25 > (1928) H > (1928) 2 > (1928) MyriaScreenII > (1928) http://myriascreen.com/ > (1928) [nH]1c(n(c2c(c1=O)n(c(n2)SCCCCC)C(C)C)C)=O > (1928) 3-methyl-7-(methylethyl)-8-pentylthio-1,3,7-trihydropurine-2,6-dione > (1928) 6 > (1928) 4 > (1928) 6 > (1928) -4.30377292633057 > (1928) 3.08859443664551 > (1928) 2 > (1928) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 N 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 4.7600 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 C 0 0 0 0 0 0 -4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.7600 0.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 15 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (1929) R337137 > (1929) C15H18N2O3 > (1929) 274.319610595703 > (1929) > (1929) 25 > (1929) A > (1929) 3 > (1929) MyriaScreenII > (1929) http://myriascreen.com/ > (1929) c12c([nH]c(c(c1O)C(NCCCCC)=O)=O)cccc2 > (1929) (4-hydroxy-2-oxo(3-hydroquinolyl))-N-pentylcarboxamide > (1929) 5 > (1929) 4 > (1929) 6 > (1929) -4.01004219055176 > (1929) 3.27589154243469 > (1929) 3 > (1929) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.5000 -0.4600 0.0000 C 0 0 0 0 0 0 -2.5000 -1.4600 0.0000 C 0 0 0 0 0 0 -1.6300 -1.9600 0.0000 N 0 0 0 0 0 0 -0.7700 -1.4600 0.0000 C 0 0 0 0 0 0 -0.7700 -0.4600 0.0000 C 0 0 0 0 0 0 -1.6300 0.0400 0.0000 C 0 0 0 0 0 0 -1.6300 1.0500 0.0000 O 0 0 0 0 0 0 0.1100 0.0400 0.0000 C 0 0 0 0 0 0 0.9800 -0.4600 0.0000 N 0 0 0 0 0 0 1.8500 0.0400 0.0000 C 0 0 0 0 0 0 2.6400 -0.5600 0.0000 C 0 0 0 0 0 0 3.6300 -0.4200 0.0000 C 0 0 0 0 0 0 4.2300 0.3700 0.0000 C 0 0 0 0 0 0 4.0900 1.3600 0.0000 C 0 0 0 0 0 0 3.3000 1.9600 0.0000 C 0 0 0 0 0 0 2.3100 1.8200 0.0000 C 0 0 0 0 0 0 1.7100 1.0300 0.0000 C 0 0 0 0 0 0 0.1100 1.0400 0.0000 O 0 0 0 0 0 0 0.1100 -1.9600 0.0000 O 0 0 0 0 0 0 -3.3700 -1.9600 0.0000 C 0 0 0 0 0 0 -4.2300 -1.4600 0.0000 C 0 0 0 0 0 0 -4.2300 -0.4600 0.0000 C 0 0 0 0 0 0 -3.3700 0.0400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 10 17 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (1930) R337188 > (1930) C18H22N2O3 > (1930) 314.384368896484 > (1930) > (1930) 25 > (1930) B > (1930) 3 > (1930) MyriaScreenII > (1930) http://myriascreen.com/ > (1930) c12c([nH]c(c(c1O)C(NC1CCCCCCC1)=O)=O)cccc2 > (1930) N-cyclooctyl(4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide > (1930) 5 > (1930) 4 > (1930) 3 > (1930) -4.59139060974121 > (1930) 4.55856990814209 > (1930) 3 > (1930) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 N 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.4900 0.0000 C 0 0 0 0 0 0 -2.1700 0.9900 0.0000 C 0 0 0 0 0 0 -2.1700 2.0000 0.0000 O 0 0 0 0 0 0 -0.4300 0.9900 0.0000 C 0 0 0 0 0 0 0.4300 0.4900 0.0000 N 0 0 0 0 0 0 1.3000 0.9900 0.0000 C 0 0 0 0 0 0 2.1700 0.4900 0.0000 C 0 0 0 0 0 0 3.0300 0.9900 0.0000 C 0 0 0 0 0 0 3.9000 0.4900 0.0000 C 0 0 0 0 0 0 4.7700 0.9900 0.0000 C 0 0 0 0 0 0 -0.4300 1.9900 0.0000 O 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -4.7700 -0.5000 0.0000 C 0 0 0 0 0 0 -4.7700 0.4900 0.0000 C 0 0 0 0 0 0 -3.9000 0.9900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 16 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 15 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (1931) R337242 > (1931) C16H20N2O3 > (1931) 288.346466064453 > (1931) > (1931) 25 > (1931) C > (1931) 3 > (1931) MyriaScreenII > (1931) http://myriascreen.com/ > (1931) c12c(n(c(c(c1O)C(NCCCCC)=O)=O)C)cccc2 > (1931) (4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))-N-pentylcarboxamide > (1931) 5 > (1931) 4 > (1931) 6 > (1931) -4.35376977920532 > (1931) 3.730797290802 > (1931) 3 > (1931) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 N 0 0 0 0 0 0 -0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8600 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 2.2500 0.0000 O 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.8600 0.7500 0.0000 N 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 N 0 0 0 0 0 0 4.3300 0.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 2.2500 0.0000 O 0 0 0 0 0 0 0.0000 -0.7500 0.0000 O 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8600 -2.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 19 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (1932) R337315 > (1932) C18H17N3O3 > (1932) 323.351409912109 > (1932) > (1932) 25 > (1932) D > (1932) 3 > (1932) MyriaScreenII > (1932) http://myriascreen.com/ > (1932) c12c(n(c(c(c1O)C(NCc1ccncc1)=O)=O)CC)cccc2 > (1932) (1-ethyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-(4-pyridylmethyl)carboxamide > (1932) 6 > (1932) 4 > (1932) 4 > (1932) -4.11109304428101 > (1932) 2.35608816146851 > (1932) 3 > (1932) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.5900 0.5000 0.0000 C 0 0 0 0 0 0 -2.5900 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8600 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 Cl 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0.0100 -1.0000 0.0000 O 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 0.0100 -2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 19 20 1 0 20 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (1933) R337366 > (1933) C19H17ClN2O3 > (1933) 356.808349609375 > (1933) > (1933) 25 > (1933) E > (1933) 3 > (1933) MyriaScreenII > (1933) http://myriascreen.com/ > (1933) c12c(n(c(c(c1O)C(Nc1cc(ccc1)Cl)=O)=O)CCC)cccc2 > (1933) N-(3-chlorophenyl)(4-hydroxy-2-oxo-1-propyl(3-hydroquinolyl))carboxamide > (1933) 5 > (1933) 4 > (1933) 4 > (1933) -4.96819591522217 > (1933) 5.02085638046265 > (1933) 3 > (1933) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -3.7700 0.4800 0.0000 N 0 0 0 0 0 0 -3.7700 -0.4900 0.0000 C 0 0 0 0 0 0 -2.9400 -0.9600 0.0000 N 0 0 0 0 0 0 -2.1000 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1000 0.4800 0.0000 C 0 0 0 0 0 0 -2.9400 0.9600 0.0000 C 0 0 0 0 0 0 -2.9400 1.9400 0.0000 O 0 0 0 0 0 0 -0.4200 0.4800 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 -0.9800 0.0000 N 0 0 0 0 0 0 0.4200 -0.9800 0.0000 S 0 0 0 0 0 0 1.2600 -0.4900 0.0000 C 0 0 0 0 0 0 2.0900 -0.9800 0.0000 C 0 0 0 0 0 0 2.9300 -0.4900 0.0000 C 0 0 0 0 0 0 3.7700 -0.9800 0.0000 C 0 0 0 0 0 0 4.6100 -0.4900 0.0000 C 0 0 0 0 0 0 0.4200 0.9600 0.0000 C 0 0 0 0 0 0 1.2600 0.4800 0.0000 C 0 0 0 0 0 0 2.0900 0.9600 0.0000 C 0 0 0 0 0 0 -2.9400 -1.9400 0.0000 C 0 0 0 0 0 0 -4.6100 -0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 1 0 M END > (1934) R337749 > (1934) C14H22N4O2S > (1934) 310.420440673828 > (1934) > (1934) 25 > (1934) F > (1934) 3 > (1934) MyriaScreenII > (1934) http://myriascreen.com/ > (1934) [nH]1c(n(c2c(c1=O)n(c(n2)SCCCCC)CCC)C)=O > (1934) 3-methyl-8-pentylthio-7-propyl-1,3,7-trihydropurine-2,6-dione > (1934) 6 > (1934) 4 > (1934) 7 > (1934) -4.30997180938721 > (1934) 3.10927748680115 > (1934) 2 > (1934) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.9300 0.4800 0.0000 N 0 0 0 0 0 0 -2.9300 -0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9600 0.0000 N 0 0 0 0 0 0 -1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 0.9600 0.0000 C 0 0 0 0 0 0 -2.1000 1.9400 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 1.2500 -0.9700 0.0000 S 0 0 0 0 0 0 2.0900 -0.4900 0.0000 C 0 0 0 0 0 0 2.9300 -0.9700 0.0000 C 0 0 0 0 0 0 2.9300 -1.9400 0.0000 O 0 0 0 0 0 0 3.7600 -0.4900 0.0000 C 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 2.0900 0.4800 0.0000 C 0 0 0 0 0 0 1.2500 1.9300 0.0000 C 0 0 0 0 0 0 -2.1000 -1.9300 0.0000 C 0 0 0 0 0 0 -3.7600 -0.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 16 17 1 0 16 18 1 0 M END > (1935) R337870 > (1935) C12H16N4O3S > (1935) 296.350189208984 > (1935) > (1935) 25 > (1935) G > (1935) 3 > (1935) MyriaScreenII > (1935) http://myriascreen.com/ > (1935) [nH]1c(n(c2c(c1=O)n(c(n2)SCC(=O)C)C(C)C)C)=O > (1935) 3-methyl-7-(methylethyl)-8-(2-oxopropylthio)-1,3,7-trihydropurine-2,6-dione > (1935) 7 > (1935) 4 > (1935) 4 > (1935) -3.40514492988586 > (1935) 0.541953086853027 > (1935) 3 > (1935) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2400 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 N 0 0 0 0 0 0 -0.8700 -1.2400 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2600 0.0000 O 0 0 0 0 0 0 0.0000 0.2600 0.0000 C 0 0 0 0 0 0 0.8700 -0.2400 0.0000 N 0 0 0 0 0 0 1.7400 0.2600 0.0000 C 0 0 0 0 0 0 2.6000 -0.2400 0.0000 C 0 0 0 0 0 0 3.4600 0.2600 0.0000 C 0 0 0 0 0 0 3.4600 1.2600 0.0000 C 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2600 0.0000 C 0 0 0 0 0 0 4.3300 -0.2400 0.0000 Cl 0 0 0 0 0 0 0.0000 1.2600 0.0000 O 0 0 0 0 0 0 0.0000 -1.7500 0.0000 O 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.2400 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (1936) R338168 > (1936) C16H11ClN2O3 > (1936) 314.727722167969 > (1936) > (1936) 25 > (1936) H > (1936) 3 > (1936) MyriaScreenII > (1936) http://myriascreen.com/ > (1936) c12c([nH]c(c(c1O)C(Nc1cc(ccc1)Cl)=O)=O)cccc2 > (1936) N-(3-chlorophenyl)(4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide > (1936) 5 > (1936) 4 > (1936) 2 > (1936) -4.16289854049683 > (1936) 3.57222819328308 > (1936) 3 > (1936) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.1000 0.0000 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9600 0.0000 C 0 0 0 0 0 0 -1.2600 -1.4500 0.0000 N 0 0 0 0 0 0 -0.4300 -0.9600 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 1.4600 0.0000 O 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 0 0 0 0 1.2600 0.0000 0.0000 N 0 0 0 0 0 0 2.0900 0.4900 0.0000 C 0 0 0 0 0 0 2.9300 0.0000 0.0000 C 0 0 0 0 0 0 3.7700 0.4900 0.0000 C 0 0 0 0 0 0 3.7700 1.4600 0.0000 C 0 0 0 0 0 0 2.0900 1.4600 0.0000 C 0 0 0 0 0 0 0.4200 1.4600 0.0000 O 0 0 0 0 0 0 0.4200 -1.4600 0.0000 O 0 0 0 0 0 0 -2.9300 -1.4500 0.0000 C 0 0 0 0 0 0 -3.7700 -0.9600 0.0000 C 0 0 0 0 0 0 -3.7700 0.0000 0.0000 C 0 0 0 0 0 0 -2.9300 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 15 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 1 0 13 14 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (1937) R338176 > (1937) C15H16N2O3 > (1937) 272.3037109375 > (1937) > (1937) 25 > (1937) A > (1937) 4 > (1937) MyriaScreenII > (1937) http://myriascreen.com/ > (1937) c12c([nH]c(c(c1O)C(NC1CCCC1)=O)=O)cccc2 > (1937) N-cyclopentyl(4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide > (1937) 5 > (1937) 4 > (1937) 3 > (1937) -3.89668273925781 > (1937) 3.06563591957092 > (1937) 3 > (1937) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 N 0 0 0 0 0 0 -0.4400 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4400 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7600 0.0000 O 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 N 0 0 0 0 0 0 2.1600 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.8900 0.7500 0.0000 C 0 0 0 0 0 0 3.8900 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 2.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -0.7400 0.0000 Cl 0 0 0 0 0 0 0.4300 1.7500 0.0000 O 0 0 0 0 0 0 0.4400 -1.2600 0.0000 O 0 0 0 0 0 0 -1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.8900 -0.7500 0.0000 C 0 0 0 0 0 0 -3.8900 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 16 1 0 12 13 2 0 13 14 1 0 14 15 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (1938) R338206 > (1938) C17H13ClN2O3 > (1938) 328.754608154297 > (1938) > (1938) 25 > (1938) B > (1938) 4 > (1938) MyriaScreenII > (1938) http://myriascreen.com/ > (1938) c12c(n(c(c(c1O)C(Nc1c(cccc1)Cl)=O)=O)C)cccc2 > (1938) N-(2-chlorophenyl)(4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))carboxamide > (1938) 5 > (1938) 4 > (1938) 2 > (1938) -4.4584527015686 > (1938) 3.87689876556396 > (1938) 3 > (1938) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 N 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7600 0.0000 O 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 0.8600 0.2500 0.0000 N 0 0 0 0 0 0 1.7300 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 N 0 0 0 0 0 0 3.4600 0.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 2.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 4.3300 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 O 0 0 0 0 0 0 0.0000 -1.2600 0.0000 O 0 0 0 0 0 0 -1.7300 -2.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.7500 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (1939) R338249 > (1939) C17H15N3O3 > (1939) 309.324523925781 > (1939) > (1939) 25 > (1939) C > (1939) 4 > (1939) MyriaScreenII > (1939) http://myriascreen.com/ > (1939) c12c(n(c(c(c1O)C(Nc1nc(ccc1)C)=O)=O)C)cccc2 > (1939) (4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))-N-(6-methyl(2-pyridyl))carboxamide > (1939) 6 > (1939) 4 > (1939) 2 > (1939) -4.1674861907959 > (1939) 2.84649276733398 > (1939) 3 > (1939) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7400 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7400 1.0000 0.0000 C 0 0 0 0 0 0 -1.7400 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8600 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 N 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 -1.7400 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6100 -2.5000 0.0000 C 0 0 0 0 0 0 -3.4700 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -3.4700 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 19 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (1940) R338354 > (1940) C18H17N3O3 > (1940) 323.351409912109 > (1940) > (1940) 25 > (1940) D > (1940) 4 > (1940) MyriaScreenII > (1940) http://myriascreen.com/ > (1940) c12c(n(c(c(c1O)C(Nc1nc(ccc1)C)=O)=O)CC)cccc2 > (1940) (1-ethyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-(6-methyl(2-pyridyl))carboxamide > (1940) 6 > (1940) 4 > (1940) 3 > (1940) -4.39813327789307 > (1940) 3.34321594238281 > (1940) 3 > (1940) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5100 0.0000 C 0 0 0 0 0 0 -2.6000 -0.4900 0.0000 C 0 0 0 0 0 0 -1.7300 -0.9900 0.0000 N 0 0 0 0 0 0 -0.8700 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0100 0.0000 O 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 1.7400 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5100 0.0000 C 0 0 0 0 0 0 3.4700 1.0000 0.0000 C 0 0 0 0 0 0 3.4700 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 1.7400 2.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 Cl 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 -0.9900 0.0000 O 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 -3.4700 -0.9900 0.0000 C 0 0 0 0 0 0 -4.3300 -0.4900 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -3.4700 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 19 20 1 0 20 21 2 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (1941) R338397 > (1941) C19H15ClN2O3 > (1941) 354.79248046875 > (1941) > (1941) 25 > (1941) E > (1941) 4 > (1941) MyriaScreenII > (1941) http://myriascreen.com/ > (1941) c12c(n(c(c(c1O)C(Nc1cc(ccc1)Cl)=O)=O)CC=C)cccc2 > (1941) N-(3-chlorophenyl)(4-hydroxy-2-oxo-1-prop-2-enyl(3-hydroquinolyl))carboxamide > (1941) 5 > (1941) 4 > (1941) 4 > (1941) -4.89851856231689 > (1941) 4.82677888870239 > (1941) 3 > (1941) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.4900 0.0000 C 0 0 0 0 0 0 -1.7300 -0.9900 0.0000 N 0 0 0 0 0 0 -0.8700 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0100 0.0000 O 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 O 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 -0.9900 0.0000 O 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 -3.4700 -0.9900 0.0000 C 0 0 0 0 0 0 -4.3300 -0.4900 0.0000 C 0 0 0 0 0 0 -4.3300 0.5100 0.0000 C 0 0 0 0 0 0 -3.4700 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 19 20 1 0 20 21 2 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (1942) R338419 > (1942) C19H16N2O4 > (1942) 336.347106933594 > (1942) > (1942) 25 > (1942) F > (1942) 4 > (1942) MyriaScreenII > (1942) http://myriascreen.com/ > (1942) c12c(n(c(c(c1O)C(Nc1cc(ccc1)O)=O)=O)CC=C)cccc2 > (1942) (4-hydroxy-2-oxo-1-prop-2-enyl(3-hydroquinolyl))-N-(3-hydroxyphenyl)carboxamid e > (1942) 6 > (1942) 4 > (1942) 5 > (1942) -4.31283092498779 > (1942) 3.45950508117676 > (1942) 4 > (1942) 3 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 1 0 0 0 0 0999 V2000 -1.7400 -0.2400 0.0000 C 0 0 0 0 0 0 -1.7400 -1.2400 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7400 0.0000 N 0 0 0 0 0 0 -0.0100 -1.2400 0.0000 C 0 0 0 0 0 0 -0.0100 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2600 0.0000 O 0 0 0 0 0 0 0.8600 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 1 0 0 0 2.6000 -0.7500 0.0000 H 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 3.4600 2.7500 0.0000 C 0 0 0 0 0 0 2.6000 3.2500 0.0000 C 0 0 0 0 0 0 1.7300 2.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 0.8600 1.2500 0.0000 O 0 0 0 0 0 0 0.8600 -1.7400 0.0000 O 0 0 0 0 0 0 -0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0.8600 -2.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7400 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2400 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 20 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 19 2 0 10 9 1 0 10 11 1 1 10 12 1 0 10 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 21 22 1 0 22 23 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (1943) R338427 > (1943) C21H22N2O3 > (1943) 350.417358398438 > (1943) > (1943) 25 > (1943) G > (1943) 4 > (1943) MyriaScreenII > (1943) http://myriascreen.com/ > (1943) c12c(n(c(c(c1O)C(N[C@@H](C)(c1ccccc1))=O)=O)CCC)cccc2 > (1943) N-((1S)-1-phenylethyl)(4-hydroxy-2-oxo-1-propyl(3-hydroquinolyl))carboxamide > (1943) 5 > (1943) 4 > (1943) 5 > (1943) -5.12852191925049 > (1943) 5.22951173782349 > (1943) 3 > (1943) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.4900 0.0000 C 0 0 0 0 0 0 -1.7400 -0.9900 0.0000 N 0 0 0 0 0 0 -0.8800 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8800 0.5000 0.0000 C 0 0 0 0 0 0 -1.7400 1.0000 0.0000 C 0 0 0 0 0 0 -1.7400 2.0100 0.0000 O 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8600 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 N 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 -0.9900 0.0000 O 0 0 0 0 0 0 -1.7400 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 -3.4700 -0.9900 0.0000 C 0 0 0 0 0 0 -4.3300 -0.4900 0.0000 C 0 0 0 0 0 0 -4.3300 0.5100 0.0000 C 0 0 0 0 0 0 -3.4700 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 19 20 1 0 20 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (1944) R338435 > (1944) C19H19N3O3 > (1944) 337.378265380859 > (1944) > (1944) 25 > (1944) H > (1944) 4 > (1944) MyriaScreenII > (1944) http://myriascreen.com/ > (1944) c12c(n(c(c(c1O)C(Nc1nc(ccc1)C)=O)=O)CCC)cccc2 > (1944) (4-hydroxy-2-oxo-1-propyl(3-hydroquinolyl))-N-(6-methyl(2-pyridyl))carboxamide > (1944) 6 > (1944) 4 > (1944) 4 > (1944) -4.62906789779663 > (1944) 3.84022688865662 > (1944) 3 > (1944) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 N 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 2.2500 0.0000 O 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 N 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.7500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 4.7700 -0.7500 0.0000 Cl 0 0 0 0 0 0 -0.4300 2.2500 0.0000 O 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 O 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -2.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 -4.7700 -2.2500 0.0000 C 0 0 0 0 0 0 -3.8900 -0.7500 0.0000 C 0 0 0 0 0 0 -4.7500 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7500 0.7500 0.0000 C 0 0 0 0 0 0 -3.8900 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 20 21 1 0 21 22 1 0 22 23 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (1945) R338486 > (1945) C21H21ClN2O3 > (1945) 384.862121582031 > (1945) > (1945) 25 > (1945) A > (1945) 5 > (1945) MyriaScreenII > (1945) http://myriascreen.com/ > (1945) c12c(n(c(c(c1O)C(NCc1ccc(cc1)Cl)=O)=O)CCCC)cccc2 > (1945) (1-butyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-[(4-chlorophenyl)methyl]carboxami de > (1945) 5 > (1945) 4 > (1945) 6 > (1945) -5.40151166915894 > (1945) 5.82281827926636 > (1945) 3 > (1945) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.5900 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4700 1.0000 0.0000 C 0 0 0 0 0 0 3.4700 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 Cl 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0.0100 -1.0000 0.0000 O 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 -3.4700 -2.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -2.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3200 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3200 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 19 20 1 0 20 21 1 0 21 22 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (1946) R338494 > (1946) C20H19ClN2O3 > (1946) 370.835235595703 > (1946) > (1946) 25 > (1946) B > (1946) 5 > (1946) MyriaScreenII > (1946) http://myriascreen.com/ > (1946) c12c(n(c(c(c1O)C(Nc1cc(ccc1)Cl)=O)=O)CCCC)cccc2 > (1946) (1-butyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-(3-chlorophenyl)carboxamide > (1946) 5 > (1946) 4 > (1946) 5 > (1946) -5.19919919967651 > (1946) 5.51793575286865 > (1946) 3 > (1946) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.5900 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 N 0 0 0 0 0 0 3.4700 1.0000 0.0000 C 0 0 0 0 0 0 3.4700 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0.0100 -1.0000 0.0000 O 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 -3.4700 -2.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -2.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3200 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3200 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 19 20 1 0 20 21 1 0 21 22 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (1947) R338524 > (1947) C20H21N3O3 > (1947) 351.405151367188 > (1947) > (1947) 25 > (1947) C > (1947) 5 > (1947) MyriaScreenII > (1947) http://myriascreen.com/ > (1947) c12c(n(c(c(c1O)C(Nc1nc(ccc1)C)=O)=O)CCCC)cccc2 > (1947) (1-butyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-(6-methyl(2-pyridyl))carboxamide > (1947) 6 > (1947) 4 > (1947) 5 > (1947) -4.86007118225098 > (1947) 4.33730602264404 > (1947) 3 > (1947) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8700 -0.9900 0.0000 N 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0100 0.0000 O 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 N 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 3.4700 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 1.0000 0.0000 C 0 0 0 0 0 0 4.3300 2.0000 0.0000 C 0 0 0 0 0 0 3.4700 2.5000 0.0000 C 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 5.2000 0.5000 0.0000 Cl 0 0 0 0 0 0 0.8700 2.0000 0.0000 O 0 0 0 0 0 0 0.8700 -1.0000 0.0000 O 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 -3.4700 -2.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -2.0000 0.0000 C 0 0 0 0 0 0 -5.2000 -2.5000 0.0000 C 0 0 0 0 0 0 -2.5900 -0.9900 0.0000 C 0 0 0 0 0 0 -3.4600 -0.4900 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -2.5900 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (1948) R338583 > (1948) C22H23ClN2O3 > (1948) 398.889007568359 > (1948) > (1948) 25 > (1948) D > (1948) 5 > (1948) MyriaScreenII > (1948) http://myriascreen.com/ > (1948) c12c(n(c(c(c1O)C(Nc1cc(ccc1)Cl)=O)=O)CCCCCC)cccc2 > (1948) N-(3-chlorophenyl)(1-hexyl-4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide > (1948) 5 > (1948) 3 > (1948) 7 > (1948) -5.6612491607666 > (1948) 6.51213645935059 > (1948) 3 > (1948) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.1000 0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 -0.9700 0.0000 N 0 0 0 0 0 0 -0.4300 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4300 0.4800 0.0000 C 0 0 0 0 0 0 -1.2700 0.9600 0.0000 C 0 0 0 0 0 0 -1.2700 1.9400 0.0000 O 0 0 0 0 0 0 0.4200 0.9600 0.0000 C 0 0 0 0 0 0 1.2600 0.4800 0.0000 N 0 0 0 0 0 0 2.1000 0.9600 0.0000 C 0 0 0 0 0 0 2.9400 0.4800 0.0000 C 0 0 0 0 0 0 3.7800 0.9600 0.0000 C 0 0 0 0 0 0 3.7800 1.9300 0.0000 C 0 0 0 0 0 0 2.1000 1.9300 0.0000 C 0 0 0 0 0 0 0.4200 1.9300 0.0000 O 0 0 0 0 0 0 0.4200 -0.9800 0.0000 O 0 0 0 0 0 0 -1.2700 -1.9400 0.0000 C 0 0 0 0 0 0 -2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 -3.7800 -0.4900 0.0000 C 0 0 0 0 0 0 -3.7800 0.4800 0.0000 C 0 0 0 0 0 0 -2.9400 0.9600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 16 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 15 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 1 0 13 14 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (1949) R338656 > (1949) C16H18N2O3 > (1949) 286.330596923828 > (1949) > (1949) 25 > (1949) E > (1949) 5 > (1949) MyriaScreenII > (1949) http://myriascreen.com/ > (1949) c12c(n(c(c(c1O)C(NC1CCCC1)=O)=O)C)cccc2 > (1949) N-cyclopentyl(4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))carboxamide > (1949) 5 > (1949) 4 > (1949) 3 > (1949) -4.24041223526001 > (1949) 3.52054309844971 > (1949) 3 > (1949) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.4900 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0100 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8700 0.4900 0.0000 C 0 0 0 0 0 0 -1.7300 0.9900 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 0.9900 0.0000 C 0 0 0 0 0 0 0.8700 0.4900 0.0000 N 0 0 0 0 0 0 1.7300 0.9900 0.0000 C 0 0 0 0 0 0 2.6000 0.4900 0.0000 C 0 0 0 0 0 0 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 3.4700 -1.0100 0.0000 C 0 0 0 0 0 0 4.3300 -0.5100 0.0000 C 0 0 0 0 0 0 4.3300 0.4900 0.0000 N 0 0 0 0 0 0 3.4700 0.9900 0.0000 C 0 0 0 0 0 0 0.0000 1.9900 0.0000 O 0 0 0 0 0 0 0.0000 -1.0100 0.0000 O 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -3.4700 -1.0100 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5100 0.0000 C 0 0 0 0 0 0 -4.3300 0.4900 0.0000 C 0 0 0 0 0 0 -3.4700 0.9900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (1950) R338702 > (1950) C17H15N3O3 > (1950) 309.324523925781 > (1950) > (1950) 25 > (1950) F > (1950) 5 > (1950) MyriaScreenII > (1950) http://myriascreen.com/ > (1950) c12c(n(c(c(c1O)C(NCc1cccnc1)=O)=O)C)cccc2 > (1950) (4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))-N-(3-pyridylmethyl)carboxamide > (1950) 6 > (1950) 4 > (1950) 4 > (1950) -3.90771985054016 > (1950) 1.95238828659058 > (1950) 3 > (1950) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.4900 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0100 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8700 0.4900 0.0000 C 0 0 0 0 0 0 -1.7300 0.9900 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 0.9900 0.0000 C 0 0 0 0 0 0 0.8700 0.4900 0.0000 N 0 0 0 0 0 0 1.7300 0.9900 0.0000 C 0 0 0 0 0 0 2.6000 0.4900 0.0000 C 0 0 0 0 0 0 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 3.4700 -1.0100 0.0000 C 0 0 0 0 0 0 4.3300 -0.5100 0.0000 C 0 0 0 0 0 0 4.3300 0.4900 0.0000 C 0 0 0 0 0 0 3.4700 0.9900 0.0000 N 0 0 0 0 0 0 0.0000 1.9900 0.0000 O 0 0 0 0 0 0 0.0000 -1.0100 0.0000 O 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -3.4700 -1.0100 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5100 0.0000 C 0 0 0 0 0 0 -4.3300 0.4900 0.0000 C 0 0 0 0 0 0 -3.4700 0.9900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (1951) R338710 > (1951) C17H15N3O3 > (1951) 309.324523925781 > (1951) > (1951) 25 > (1951) G > (1951) 5 > (1951) MyriaScreenII > (1951) http://myriascreen.com/ > (1951) c12c(n(c(c(c1O)C(NCc1ccccn1)=O)=O)C)cccc2 > (1951) (4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))-N-(2-pyridylmethyl)carboxamide > (1951) 6 > (1951) 4 > (1951) 4 > (1951) -3.92050361633301 > (1951) 1.99110126495361 > (1951) 3 > (1951) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.9300 0.4800 0.0000 N 0 0 0 0 0 0 -2.9300 -0.4900 0.0000 C 0 0 0 0 0 0 -2.0900 -0.9600 0.0000 N 0 0 0 0 0 0 -1.2600 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 0.9600 0.0000 C 0 0 0 0 0 0 -2.0900 1.9300 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 1.2500 -0.9600 0.0000 S 0 0 0 0 0 0 2.0900 -0.4800 0.0000 C 0 0 0 0 0 0 2.9300 -0.9600 0.0000 C 0 0 0 0 0 0 3.7600 -0.4800 0.0000 C 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 2.0900 0.4800 0.0000 C 0 0 0 0 0 0 1.2500 1.9300 0.0000 C 0 0 0 0 0 0 -2.0900 -1.9300 0.0000 C 0 0 0 0 0 0 -3.7600 -0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 19 2 0 3 4 1 0 3 18 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 15 16 1 0 15 17 1 0 M END > (1952) R338974 > (1952) C12H16N4O2S > (1952) 280.350799560547 > (1952) > (1952) 25 > (1952) H > (1952) 5 > (1952) MyriaScreenII > (1952) http://myriascreen.com/ > (1952) [nH]1c(n(c2c(c1=O)n(c(n2)SCC=C)C(C)C)C)=O > (1952) 3-methyl-7-(methylethyl)-8-prop-2-enylthio-1,3,7-trihydropurine-2,6-dione > (1952) 6 > (1952) 4 > (1952) 4 > (1952) -3.76571702957153 > (1952) 1.87639617919922 > (1952) 2 > (1952) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 N 0 0 0 0 0 0 0.4300 -0.5000 0.0000 N 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 N 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 4.7700 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 S 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 O 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -3.9000 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 1.5000 0.0000 C 0 0 0 0 0 0 -4.7700 1.5000 0.0000 Cl 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 1 0 8 9 1 0 9 10 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > (1953) R339598 > (1953) C11H11Cl2N3OS > (1953) 304.199371337891 > (1953) > (1953) 25 > (1953) A > (1953) 6 > (1953) MyriaScreenII > (1953) http://myriascreen.com/ > (1953) c1c(C(NNC(NCC=C)=S)=O)c(cc(c1)Cl)Cl > (1953) (2,4-dichlorophenyl)-N-{[(prop-2-enylamino)thioxomethyl]amino}carboxamide > (1953) 4 > (1953) 4 > (1953) 4 > (1953) -3.49665331840515 > (1953) 1.84224224090576 > (1953) 1 > (1953) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -1.6700 1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 1.2100 0.0000 N 0 0 0 0 0 0 -0.8400 -1.2000 0.0000 C 0 0 0 0 0 0 0.0000 -1.6900 0.0000 N 0 0 0 0 0 0 0.8400 -1.2000 0.0000 C 0 0 0 0 0 0 1.6700 -1.6900 0.0000 C 0 0 0 0 0 0 2.5100 -1.2100 0.0000 C 0 0 0 0 0 0 2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 1.6700 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 3.3500 -1.6900 0.0000 Cl 0 0 0 0 0 0 -2.5100 -0.2300 0.0000 C 0 0 0 0 0 0 -3.3500 0.2500 0.0000 C 0 0 0 0 0 0 -3.3500 1.2100 0.0000 C 0 0 0 0 0 0 -2.5100 1.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (1954) R339784 > (1954) C13H11ClN4 > (1954) 258.709991455078 > (1954) > (1954) 25 > (1954) B > (1954) 6 > (1954) MyriaScreenII > (1954) http://myriascreen.com/ > (1954) c12c(n(nn2)CNc2cc(ccc2)Cl)cccc1 > (1954) (benzotriazolylmethyl)(3-chlorophenyl)amine > (1954) 4 > (1954) 4 > (1954) 2 > (1954) -4.25847148895264 > (1954) 3.82795262336731 > (1954) 0 > (1954) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -5.2000 1.2500 0.0000 C 0 0 0 0 0 0 -5.2000 0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 N 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 O 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 5.2000 -1.7500 0.0000 Br 0 0 0 0 0 0 0.0000 1.2500 0.0000 O 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 21 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 20 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (1955) R341045 > (1955) C15H13BrN2O3 > (1955) 349.183898925781 > (1955) > (1955) 25 > (1955) C > (1955) 6 > (1955) MyriaScreenII > (1955) http://myriascreen.com/ > (1955) c1ccc(cc1)C(NNC(COc1ccc(cc1)Br)=O)=O > (1955) 2-(4-bromophenoxy)-N-(phenylcarbonylamino)acetamide > (1955) 5 > (1955) 4 > (1955) 3 > (1955) -3.87816071510315 > (1955) 2.52989840507507 > (1955) 3 > (1955) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.3600 0.4900 0.0000 C 0 0 0 0 0 0 -3.3600 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5200 -0.9700 0.0000 O 0 0 0 0 0 0 -1.6800 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 0.4900 0.0000 N 0 0 0 0 0 0 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 N 0 0 0 0 0 0 1.6800 0.4900 0.0000 O 0 0 0 0 0 0 2.5200 0.9700 0.0000 C 0 0 0 0 0 0 3.3600 0.4900 0.0000 C 0 0 0 0 0 0 3.3600 -0.4900 0.0000 C 0 0 0 0 0 0 4.2000 -0.9700 0.0000 C 0 0 0 0 0 0 5.0400 -0.4900 0.0000 C 0 0 0 0 0 0 5.0400 0.4900 0.0000 C 0 0 0 0 0 0 4.2000 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -0.4900 0.0000 O 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 O 0 0 0 0 0 0 -4.2000 -0.9700 0.0000 C 0 0 0 0 0 0 -5.0400 -0.4800 0.0000 C 0 0 0 0 0 0 -5.0400 0.4800 0.0000 C 0 0 0 0 0 0 -4.2000 0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 1 0 4 18 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 17 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (1956) R342106 > (1956) C16H14N2O4 > (1956) 298.298248291016 > (1956) > (1956) 25 > (1956) D > (1956) 6 > (1956) MyriaScreenII > (1956) http://myriascreen.com/ > (1956) c12c(oc(n2CC(NOCc2ccccc2)=O)=O)cccc1 > (1956) 2-(2-oxo(3-hydrobenzoxazol-3-yl))-N-(phenylmethoxy)acetamide > (1956) 6 > (1956) 4 > (1956) 4 > (1956) -4.05401515960693 > (1956) 2.66142058372498 > (1956) 4 > (1956) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.2600 1.6900 0.0000 C 0 0 0 0 0 0 -1.2600 0.7200 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.7200 0.0000 N 0 0 0 0 0 0 0.4200 1.6900 0.0000 N 0 0 0 0 0 0 -0.4200 -0.7200 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 N 0 0 0 0 0 0 1.2600 -0.7200 0.0000 C 0 0 0 0 0 0 2.0900 -1.2100 0.0000 C 0 0 0 0 0 0 2.9300 -0.7200 0.0000 C 0 0 0 0 0 0 2.9300 0.2400 0.0000 C 0 0 0 0 0 0 2.0900 0.7200 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 2.0900 1.6900 0.0000 F 0 0 0 0 0 0 2.0900 -2.1700 0.0000 F 0 0 0 0 0 0 -2.0900 0.2400 0.0000 C 0 0 0 0 0 0 -2.9300 0.7200 0.0000 C 0 0 0 0 0 0 -2.9300 1.6900 0.0000 C 0 0 0 0 0 0 -2.0900 2.1700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (1957) R344613 > (1957) C13H10F2N4 > (1957) 260.246154785156 > (1957) > (1957) 25 > (1957) E > (1957) 6 > (1957) MyriaScreenII > (1957) http://myriascreen.com/ > (1957) c12c(n(nn2)CNc2c(ccc(c2)F)F)cccc1 > (1957) (benzotriazolylmethyl)(2,5-difluorophenyl)amine > (1957) 4 > (1957) 4 > (1957) 2 > (1957) -4.01045608520508 > (1957) 3.21224164962769 > (1957) 0 > (1957) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8600 0.0000 0.0000 N 0 0 0 0 0 0 -1.7300 0.5000 0.0000 S 0 0 0 0 0 0 -1.7300 1.5000 0.0000 O 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 O 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8600 0.0000 0.0000 C 0 0 0 0 0 0 0.8600 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 -1.5000 0.0000 O 0 0 0 0 0 0 4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 M END > (1958) R344966 > (1958) C14H15NO3S > (1958) 277.344055175781 > (1958) > (1958) 25 > (1958) F > (1958) 6 > (1958) MyriaScreenII > (1958) http://myriascreen.com/ > (1958) C(NS(=O)(=O)c1ccccc1)c1ccc(cc1)OC > (1958) [(4-methoxyphenyl)methyl](phenylsulfonyl)amine > (1958) 4 > (1958) 4 > (1958) 1 > (1958) -4.22955560684204 > (1958) 3.49412131309509 > (1958) 3 > (1958) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 S 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.8300 -0.9600 0.0000 O 0 0 0 0 0 0 1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 2.5000 -0.9600 0.0000 C 0 0 0 0 0 0 3.3300 -0.4800 0.0000 C 0 0 0 0 0 0 3.3300 0.4800 0.0000 C 0 0 0 0 0 0 2.5000 0.9600 0.0000 C 0 0 0 0 0 0 1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 -0.9600 0.0000 C 0 0 0 0 0 0 -3.3300 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3300 0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 0.9600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (1959) R345369 > (1959) C13H15NOS > (1959) 233.334243774414 > (1959) > (1959) 25 > (1959) G > (1959) 6 > (1959) MyriaScreenII > (1959) http://myriascreen.com/ > (1959) c12c(sc(n2)OC2CCCCC2)cccc1 > (1959) 2-cyclohexyloxybenzothiazole > (1959) 2 > (1959) 4 > (1959) 2 > (1959) -4.43100214004517 > (1959) 4.39186668395996 > (1959) 1 > (1959) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.4900 0.4800 0.0000 C 0 0 0 0 0 0 -2.4900 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 S 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 N 0 0 0 0 0 0 0.0000 -0.9600 0.0000 O 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 2.4900 -0.4800 0.0000 C 0 0 0 0 0 0 3.3200 -0.9600 0.0000 C 0 0 0 0 0 0 4.1500 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -3.3200 -0.9600 0.0000 C 0 0 0 0 0 0 -4.1500 -0.4800 0.0000 C 0 0 0 0 0 0 -4.1500 0.4800 0.0000 C 0 0 0 0 0 0 -3.3200 0.9600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (1960) R345385 > (1960) C13H17NOS > (1960) 235.350112915039 > (1960) > (1960) 25 > (1960) H > (1960) 6 > (1960) MyriaScreenII > (1960) http://myriascreen.com/ > (1960) c12c(sc(n2)OC(CCCC)C)cccc1 > (1960) 2-(methylpentyloxy)benzothiazole > (1960) 2 > (1960) 4 > (1960) 5 > (1960) -4.52817487716675 > (1960) 4.60126876831055 > (1960) 1 > (1960) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 3.7000 -0.7800 0.0000 C 0 0 0 0 0 0 3.4900 0.1800 0.0000 C 0 0 0 0 0 0 2.5400 0.4900 0.0000 C 0 0 0 0 0 0 1.7900 -0.1800 0.0000 C 0 0 0 0 0 0 2.0100 -1.1700 0.0000 C 0 0 0 0 0 0 1.1400 -1.6600 0.0000 C 0 0 0 0 0 0 0.3900 -0.9900 0.0000 C 0 0 0 0 0 0 0.7900 -0.0700 0.0000 N 0 0 0 0 0 0 0.3000 0.7900 0.0000 C 0 0 0 0 0 0 -0.7000 0.7900 0.0000 C 0 0 0 0 0 0 -1.2100 -0.0700 0.0000 C 0 0 0 0 0 0 -2.1900 -0.0700 0.0000 C 0 0 0 0 0 0 -2.7000 0.7900 0.0000 C 0 0 0 0 0 0 -2.2100 1.6600 0.0000 C 0 0 0 0 0 0 -1.2100 1.6600 0.0000 C 0 0 0 0 0 0 -3.7000 0.7900 0.0000 F 0 0 0 0 0 0 0.7900 1.6600 0.0000 O 0 0 0 0 0 0 2.9600 -1.4600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 18 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 17 2 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 M END > (1961) ST042811 > (1961) C15H12FNO > (1961) 241.26481628418 > (1961) > (1961) 25 > (1961) A > (1961) 7 > (1961) MyriaScreenII > (1961) http://myriascreen.com/ > (1961) c1ccc2N(C(c3ccc(cc3)F)=O)CCc2c1 > (1961) 4-fluorophenyl indolinyl ketone > (1961) 2 > (1961) 4 > (1961) 0 > (1961) -4.22515678405762 > (1961) 3.71025228500366 > (1961) 1 > (1961) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.7500 1.3100 0.0000 C 0 0 0 0 0 0 -1.2600 2.1600 0.0000 C 0 0 0 0 0 0 -0.7800 3.0400 0.0000 C 0 0 0 0 0 0 -2.2600 2.1300 0.0000 C 0 0 0 0 0 0 -1.2600 0.4500 0.0000 O 0 0 0 0 0 0 0.2500 1.3100 0.0000 N 0 0 0 0 0 0 0.7500 0.4400 0.0000 C 0 0 0 0 0 0 1.7500 0.4400 0.0000 C 0 0 0 0 0 0 2.2500 -0.4300 0.0000 C 0 0 0 0 0 0 1.7500 -1.2800 0.0000 C 0 0 0 0 0 0 0.7500 -1.2900 0.0000 C 0 0 0 0 0 0 0.2500 -0.4300 0.0000 C 0 0 0 0 0 0 2.2600 -2.1600 0.0000 Cl 0 0 0 0 0 0 2.2600 1.2900 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 6 1 0 2 3 1 0 2 4 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 8 14 1 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 M END > (1962) ST042826 > (1962) C10H11Cl2NO > (1962) 232.10888671875 > (1962) > (1962) 25 > (1962) B > (1962) 7 > (1962) MyriaScreenII > (1962) http://myriascreen.com/ > (1962) C(Nc1c(cc(cc1)Cl)Cl)(=O)C(C)C > (1962) N-(2,4-dichlorophenyl)-2-methylpropanamide > (1962) 2 > (1962) 4 > (1962) 1 > (1962) -4.05399131774902 > (1962) 4.10865879058838 > (1962) 1 > (1962) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -1.5000 0.4300 0.0000 C 0 0 0 0 0 0 -2.5000 0.4300 0.0000 C 0 0 0 0 0 0 -3.0000 1.3000 0.0000 C 0 0 0 0 0 0 -3.0000 -0.4300 0.0000 C 0 0 0 0 0 0 -1.0100 1.3000 0.0000 O 0 0 0 0 0 0 -0.9900 -0.4300 0.0000 N 0 0 0 0 0 0 0.0100 -0.4300 0.0000 C 0 0 0 0 0 0 0.5000 0.4300 0.0000 C 0 0 0 0 0 0 1.5000 0.4300 0.0000 C 0 0 0 0 0 0 2.0000 -0.4300 0.0000 C 0 0 0 0 0 0 1.5000 -1.3000 0.0000 C 0 0 0 0 0 0 0.5000 -1.3000 0.0000 C 0 0 0 0 0 0 3.0000 -0.4200 0.0000 Br 0 0 0 0 0 0 -0.0100 1.3000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 6 1 0 2 3 1 0 2 4 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 8 14 1 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 M END > (1963) ST042847 > (1963) C11H14BrNO > (1963) 256.142303466797 > (1963) > (1963) 25 > (1963) C > (1963) 7 > (1963) MyriaScreenII > (1963) http://myriascreen.com/ > (1963) C(Nc1c(cc(cc1)Br)C)(=O)C(C)C > (1963) N-(4-bromo-2-methylphenyl)-2-methylpropanamide > (1963) 2 > (1963) 4 > (1963) 1 > (1963) -4.13822174072266 > (1963) 4.2877140045166 > (1963) 1 > (1963) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.3300 -3.3700 0.0000 C 0 0 0 0 0 0 -2.3300 -3.3900 0.0000 C 0 0 0 0 0 0 -1.8100 -2.5400 0.0000 C 0 0 0 0 0 0 -2.2900 -1.6600 0.0000 C 0 0 0 0 0 0 -1.7700 -0.8100 0.0000 C 0 0 0 0 0 0 -0.7700 -0.8300 0.0000 S 0 0 0 0 0 0 -0.7500 0.1700 0.0000 O 0 0 0 0 0 0 -0.7900 -1.8300 0.0000 O 0 0 0 0 0 0 0.2300 -0.8600 0.0000 N 0 0 0 0 0 0 0.7300 -0.0100 0.0000 C 0 0 0 0 0 0 1.7300 -0.0300 0.0000 C 0 0 0 0 0 0 2.2500 0.8300 0.0000 C 0 0 0 0 0 0 1.7700 1.7100 0.0000 C 0 0 0 0 0 0 0.7900 1.7300 0.0000 C 0 0 0 0 0 0 0.2700 0.8700 0.0000 C 0 0 0 0 0 0 2.2900 2.5700 0.0000 O 0 0 0 0 0 0 3.2900 2.5400 0.0000 C 0 0 0 0 0 0 3.8100 3.3900 0.0000 C 0 0 0 0 0 0 -3.2900 -1.6300 0.0000 C 0 0 0 0 0 0 -3.8100 -2.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 19 20 1 0 M END > (1964) ST042857 > (1964) C15H17NO3S > (1964) 291.370910644531 > (1964) > (1964) 25 > (1964) D > (1964) 7 > (1964) MyriaScreenII > (1964) http://myriascreen.com/ > (1964) c1ccc(CS(Nc2ccc(cc2)OCC)(=O)=O)cc1 > (1964) (4-ethoxyphenyl)[benzylsulfonyl]amine > (1964) 4 > (1964) 4 > (1964) 2 > (1964) -4.5238733291626 > (1964) 4.18706798553467 > (1964) 3 > (1964) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.5000 2.5800 0.0000 C 0 0 0 0 0 0 -3.0000 1.7300 0.0000 C 0 0 0 0 0 0 -2.5100 0.8700 0.0000 C 0 0 0 0 0 0 -1.5100 0.8700 0.0000 C 0 0 0 0 0 0 -0.9900 -0.0100 0.0000 C 0 0 0 0 0 0 -0.0100 0.0000 0.0000 S 0 0 0 0 0 0 -0.0100 1.0000 0.0000 O 0 0 0 0 0 0 -0.0100 -1.0100 0.0000 O 0 0 0 0 0 0 1.0100 -0.0100 0.0000 N 0 0 0 0 0 0 1.5000 -0.8700 0.0000 C 0 0 0 0 0 0 1.0100 -1.7300 0.0000 C 0 0 0 0 0 0 1.5000 -2.6000 0.0000 C 0 0 0 0 0 0 2.5000 -2.6000 0.0000 C 0 0 0 0 0 0 3.0000 -1.7300 0.0000 C 0 0 0 0 0 0 2.5000 -0.8700 0.0000 C 0 0 0 0 0 0 1.5000 0.8500 0.0000 C 0 0 0 0 0 0 2.5000 0.8500 0.0000 C 0 0 0 0 0 0 -1.0100 1.7300 0.0000 C 0 0 0 0 0 0 -1.5000 2.6000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 19 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 18 2 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 1 0 9 16 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 18 19 1 0 M END > (1965) ST042894 > (1965) C15H17NO2S > (1965) 275.371520996094 > (1965) > (1965) 25 > (1965) E > (1965) 7 > (1965) MyriaScreenII > (1965) http://myriascreen.com/ > (1965) c1ccc(CS(N(c2ccccc2)CC)(=O)=O)cc1 > (1965) ethylphenyl[benzylsulfonyl]amine > (1965) 3 > (1965) 4 > (1965) 2 > (1965) -4.73547458648682 > (1965) 4.69988203048706 > (1965) 2 > (1965) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.0200 1.3600 0.0000 C 0 0 0 0 0 0 -2.0100 1.3600 0.0000 C 0 0 0 0 0 0 -1.5100 0.5100 0.0000 C 0 0 0 0 0 0 -2.0100 -0.3700 0.0000 C 0 0 0 0 0 0 -1.5100 -1.2400 0.0000 C 0 0 0 0 0 0 -0.5100 -1.2400 0.0000 S 0 0 0 0 0 0 -0.5100 -0.2400 0.0000 O 0 0 0 0 0 0 -0.5100 -2.2400 0.0000 O 0 0 0 0 0 0 0.4900 -1.2400 0.0000 N 0 0 0 0 0 0 0.9900 -0.3600 0.0000 C 0 0 0 0 0 0 2.0000 -0.3600 0.0000 C 0 0 0 0 0 0 2.5000 0.5100 0.0000 C 0 0 0 0 0 0 1.9900 1.3700 0.0000 C 0 0 0 0 0 0 0.9900 1.3600 0.0000 C 0 0 0 0 0 0 0.4900 0.4900 0.0000 C 0 0 0 0 0 0 2.4800 2.2400 0.0000 Br 0 0 0 0 0 0 3.5000 0.5100 0.0000 C 0 0 0 0 0 0 -3.0200 -0.3600 0.0000 C 0 0 0 0 0 0 -3.5000 0.5100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 19 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 18 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 16 1 0 14 15 2 0 18 19 2 0 M END > (1966) ST042899 > (1966) C14H14BrNO2S > (1966) 340.240692138672 > (1966) > (1966) 25 > (1966) F > (1966) 7 > (1966) MyriaScreenII > (1966) http://myriascreen.com/ > (1966) c1ccc(CS(Nc2cc(C)c(cc2)Br)(=O)=O)cc1 > (1966) (4-bromo-3-methylphenyl)[benzylsulfonyl]amine > (1966) 3 > (1966) 4 > (1966) 1 > (1966) -4.76941442489624 > (1966) 5.0301833152771 > (1966) 2 > (1966) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -3.0300 3.3900 0.0000 C 0 0 0 0 0 0 -3.5400 2.5300 0.0000 C 0 0 0 0 0 0 -3.0300 1.6600 0.0000 C 0 0 0 0 0 0 -2.0400 1.6600 0.0000 C 0 0 0 0 0 0 -1.5300 0.8000 0.0000 C 0 0 0 0 0 0 -0.5300 0.8000 0.0000 S 0 0 0 0 0 0 -0.5300 -0.2000 0.0000 O 0 0 0 0 0 0 -0.5300 1.8000 0.0000 O 0 0 0 0 0 0 0.5500 0.9000 0.0000 N 0 0 0 0 0 0 1.5400 0.9000 0.0000 C 0 0 0 0 0 0 2.0400 0.0500 0.0000 C 0 0 0 0 0 0 1.5400 -0.8100 0.0000 C 0 0 0 0 0 0 2.0400 -1.6600 0.0000 O 0 0 0 0 0 0 1.5400 -2.5300 0.0000 C 0 0 0 0 0 0 2.0400 -3.3900 0.0000 C 0 0 0 0 0 0 0.5500 -0.8100 0.0000 O 0 0 0 0 0 0 3.0300 0.0500 0.0000 C 0 0 0 0 0 0 3.5400 0.9000 0.0000 C 0 0 0 0 0 0 3.0300 1.7700 0.0000 C 0 0 0 0 0 0 2.0400 1.7700 0.0000 C 0 0 0 0 0 0 -1.5400 2.5300 0.0000 C 0 0 0 0 0 0 -2.0400 3.3900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 22 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 21 2 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 1 0 10 11 1 0 10 20 2 0 11 12 1 0 11 17 2 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 1 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 1 0 M END > (1967) ST042900 > (1967) C16H17NO4S > (1967) 319.381317138672 > (1967) > (1967) 25 > (1967) G > (1967) 7 > (1967) MyriaScreenII > (1967) http://myriascreen.com/ > (1967) c1ccc(CS(Nc2c(C(=O)OCC)cccc2)(=O)=O)cc1 > (1967) ethyl 2-{[benzylsulfonyl]amino}benzoate > (1967) 5 > (1967) 4 > (1967) 4 > (1967) -4.69012308120728 > (1967) 4.39928436279297 > (1967) 4 > (1967) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 3.0200 -2.1700 0.0000 C 0 0 0 0 0 0 2.0200 -2.1700 0.0000 C 0 0 0 0 0 0 1.5000 -1.3000 0.0000 C 0 0 0 0 0 0 2.0200 -0.4300 0.0000 C 0 0 0 0 0 0 3.0200 -0.4300 0.0000 C 0 0 0 0 0 0 3.5200 -1.3000 0.0000 C 0 0 0 0 0 0 3.5200 0.4300 0.0000 C 0 0 0 0 0 0 1.5100 0.4300 0.0000 N 0 0 0 0 0 0 2.0200 1.3000 0.0000 C 0 0 0 0 0 0 1.5500 2.1700 0.0000 C 0 0 0 0 0 0 0.5000 0.4400 0.0000 S 0 0 0 0 0 0 -0.5000 0.4400 0.0000 C 0 0 0 0 0 0 -1.0000 1.3100 0.0000 C 0 0 0 0 0 0 -2.0100 1.3100 0.0000 C 0 0 0 0 0 0 -2.5100 0.4400 0.0000 C 0 0 0 0 0 0 -2.0100 -0.3900 0.0000 C 0 0 0 0 0 0 -1.0000 -0.3900 0.0000 C 0 0 0 0 0 0 -3.5200 0.4400 0.0000 Br 0 0 0 0 0 0 0.5000 1.4500 0.0000 O 0 0 0 0 0 0 0.5000 -0.5200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 1 0 11 19 2 0 11 20 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (1968) ST042914 > (1968) C15H16BrNO2S > (1968) 354.267578125 > (1968) > (1968) 25 > (1968) H > (1968) 7 > (1968) MyriaScreenII > (1968) http://myriascreen.com/ > (1968) c1ccc(N(S(c2ccc(cc2)Br)(=O)=O)CC)c(C)c1 > (1968) [(4-bromophenyl)sulfonyl]ethyl(2-methylphenyl)amine > (1968) 3 > (1968) 4 > (1968) 1 > (1968) -4.81744480133057 > (1968) 4.62243843078613 > (1968) 2 > (1968) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 1.7600 -1.3800 0.0000 C 0 0 0 0 0 0 0.7600 -1.3800 0.0000 C 0 0 0 0 0 0 0.2400 -0.5100 0.0000 C 0 0 0 0 0 0 0.7600 0.3500 0.0000 C 0 0 0 0 0 0 1.7600 0.3500 0.0000 C 0 0 0 0 0 0 2.2400 -0.5000 0.0000 C 0 0 0 0 0 0 3.2400 -0.5000 0.0000 N 0 0 0 0 0 0 3.7600 -1.3500 0.0000 C 0 0 0 0 0 0 3.2500 -2.2200 0.0000 C 0 0 0 0 0 0 4.7600 -1.3400 0.0000 O 0 0 0 0 0 0 0.2400 1.2200 0.0000 N 0 0 0 0 0 0 -0.7600 1.2200 0.0000 S 0 0 0 0 0 0 -1.7600 1.2200 0.0000 C 0 0 0 0 0 0 -2.2400 2.0800 0.0000 C 0 0 0 0 0 0 -3.2400 2.0800 0.0000 C 0 0 0 0 0 0 -3.7600 1.2200 0.0000 C 0 0 0 0 0 0 -3.2400 0.3500 0.0000 C 0 0 0 0 0 0 -2.2400 0.3500 0.0000 C 0 0 0 0 0 0 -4.7600 1.2200 0.0000 Br 0 0 0 0 0 0 -0.7600 0.2200 0.0000 O 0 0 0 0 0 0 -0.7600 2.2200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 11 12 1 0 12 13 1 0 12 20 2 0 12 21 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (1969) ST042923 > (1969) C14H13BrN2O3S > (1969) 369.238891601563 > (1969) > (1969) 25 > (1969) A > (1969) 8 > (1969) MyriaScreenII > (1969) http://myriascreen.com/ > (1969) c1ccc(NS(c2ccc(cc2)Br)(=O)=O)cc1NC(=O)C > (1969) N-(3-{[(4-bromophenyl)sulfonyl]amino}phenyl)acetamide > (1969) 5 > (1969) 4 > (1969) 0 > (1969) -4.17735815048218 > (1969) 3.06206297874451 > (1969) 3 > (1969) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.4400 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0100 0.0000 C 0 0 0 0 0 0 -1.3000 0.5100 0.0000 C 0 0 0 0 0 0 -2.1700 0.0100 0.0000 C 0 0 0 0 0 0 -2.1700 -0.9900 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.9900 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 Cl 0 0 0 0 0 0 -3.0300 0.5000 0.0000 Cl 0 0 0 0 0 0 0.4400 1.5000 0.0000 O 0 0 0 0 0 0 1.3000 0.0100 0.0000 N 0 0 0 0 0 0 2.1600 0.5000 0.0000 C 0 0 0 0 0 0 3.0200 0.0100 0.0000 C 0 0 0 0 0 0 3.0300 -0.9900 0.0000 O 0 0 0 0 0 0 2.1600 -1.5000 0.0000 C 0 0 0 0 0 0 1.2900 -0.9900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (1970) ST042943 > (1970) C11H11Cl2NO2 > (1970) 260.119293212891 > (1970) > (1970) 25 > (1970) B > (1970) 8 > (1970) MyriaScreenII > (1970) http://myriascreen.com/ > (1970) C(N1CCOCC1)(c1cc(Cl)c(cc1)Cl)=O > (1970) 3,4-dichlorophenyl morpholin-4-yl ketone > (1970) 3 > (1970) 4 > (1970) 1 > (1970) -3.70289945602417 > (1970) 2.15238881111145 > (1970) 2 > (1970) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -0.2400 0.0000 0.0000 C 0 0 0 0 0 0 -0.7600 0.8700 0.0000 C 0 0 0 0 0 0 -1.7600 0.8700 0.0000 C 0 0 0 0 0 0 -2.2400 0.0000 0.0000 C 0 0 0 0 0 0 -1.7600 -0.8500 0.0000 C 0 0 0 0 0 0 -0.7600 -0.8500 0.0000 C 0 0 0 0 0 0 -3.2400 0.0000 0.0000 O 0 0 0 0 0 0 -3.7600 0.8700 0.0000 C 0 0 0 0 0 0 -0.2400 1.7300 0.0000 O 0 0 0 0 0 0 -0.7100 2.6200 0.0000 C 0 0 0 0 0 0 0.7600 0.0000 0.0000 C 0 0 0 0 0 0 1.2300 -0.8700 0.0000 N 0 0 0 0 0 0 2.2300 -0.8700 0.0000 C 0 0 0 0 0 0 2.7600 -1.7300 0.0000 C 0 0 0 0 0 0 3.7600 -1.7300 0.0000 C 0 0 0 0 0 0 1.0500 0.5200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 9 10 1 0 11 12 1 0 11 16 2 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (1971) ST042951 > (1971) C12H17NO3 > (1971) 223.271926879883 > (1971) > (1971) 25 > (1971) C > (1971) 8 > (1971) MyriaScreenII > (1971) http://myriascreen.com/ > (1971) c1(c(cc(cc1)OC)OC)C(=O)NCCC > (1971) (2,4-dimethoxyphenyl)-N-propylcarboxamide > (1971) 4 > (1971) 4 > (1971) 5 > (1971) -3.68831038475037 > (1971) 2.52894639968872 > (1971) 3 > (1971) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.6300 -0.8700 0.0000 C 0 0 0 0 0 0 -0.3600 -0.8700 0.0000 C 0 0 0 0 0 0 -0.8400 0.0000 0.0000 C 0 0 0 0 0 0 -1.8400 0.0000 0.0000 C 0 0 0 0 0 0 -2.3600 -0.8700 0.0000 C 0 0 0 0 0 0 -1.8400 -1.7300 0.0000 C 0 0 0 0 0 0 -0.8400 -1.7300 0.0000 C 0 0 0 0 0 0 -3.3600 -0.8700 0.0000 O 0 0 0 0 0 0 -3.8400 -0.0100 0.0000 C 0 0 0 0 0 0 -2.3600 0.8700 0.0000 O 0 0 0 0 0 0 -1.8400 1.7300 0.0000 C 0 0 0 0 0 0 1.1600 0.0000 0.0000 O 0 0 0 0 0 0 1.1600 -1.7300 0.0000 N 0 0 0 0 0 0 2.1600 -1.7300 0.0000 C 0 0 0 0 0 0 2.6400 -0.8700 0.0000 C 0 0 0 0 0 0 3.6200 -0.7600 0.0000 C 0 0 0 0 0 0 3.8400 0.2100 0.0000 C 0 0 0 0 0 0 2.9700 0.7200 0.0000 C 0 0 0 0 0 0 2.2200 0.0500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 10 11 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 19 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (1972) ST042966 > (1972) C14H19NO4 > (1972) 265.309204101563 > (1972) > (1972) 25 > (1972) D > (1972) 8 > (1972) MyriaScreenII > (1972) http://myriascreen.com/ > (1972) C(c1cc(OC)c(cc1)OC)(NCC1OCCC1)=O > (1972) (3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)carboxamide > (1972) 5 > (1972) 4 > (1972) 5 > (1972) -3.55304718017578 > (1972) 1.49914216995239 > (1972) 4 > (1972) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 0.7400 0.4300 0.0000 C 0 0 0 0 0 0 -0.2600 0.4300 0.0000 C 0 0 0 0 0 0 -0.7400 -0.4300 0.0000 C 0 0 0 0 0 0 -1.7400 -0.4300 0.0000 C 0 0 0 0 0 0 -2.2600 0.4300 0.0000 C 0 0 0 0 0 0 -1.7400 1.3000 0.0000 C 0 0 0 0 0 0 -0.7400 1.3000 0.0000 C 0 0 0 0 0 0 -3.2600 0.4300 0.0000 O 0 0 0 0 0 0 -3.7400 -0.4300 0.0000 C 0 0 0 0 0 0 -3.2600 -1.3000 0.0000 C 0 0 0 0 0 0 1.2600 -0.4300 0.0000 N 0 0 0 0 0 0 2.2600 -0.4300 0.0000 C 0 0 0 0 0 0 2.7400 -1.3000 0.0000 C 0 0 0 0 0 0 3.7400 -1.3000 0.0000 C 0 0 0 0 0 0 1.2600 1.3000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 15 2 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (1973) ST043015 > (1973) C12H17NO2 > (1973) 207.272521972656 > (1973) > (1973) 25 > (1973) E > (1973) 8 > (1973) MyriaScreenII > (1973) http://myriascreen.com/ > (1973) C(c1ccc(cc1)OCC)(=O)NCCC > (1973) (4-ethoxyphenyl)-N-propylcarboxamide > (1973) 3 > (1973) 4 > (1973) 3 > (1973) -3.73619437217712 > (1973) 2.80135869979858 > (1973) 2 > (1973) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 3.9600 -0.8000 0.0000 C 0 0 0 0 0 0 3.7600 0.1600 0.0000 C 0 0 0 0 0 0 2.7900 0.4700 0.0000 C 0 0 0 0 0 0 2.0500 -0.2000 0.0000 C 0 0 0 0 0 0 2.2500 -1.1900 0.0000 C 0 0 0 0 0 0 1.3800 -1.6400 0.0000 C 0 0 0 0 0 0 0.6300 -1.0200 0.0000 C 0 0 0 0 0 0 1.0500 -0.0900 0.0000 N 0 0 0 0 0 0 0.5600 0.7800 0.0000 C 0 0 0 0 0 0 -0.4500 0.7800 0.0000 C 0 0 0 0 0 0 -0.9200 -0.0900 0.0000 C 0 0 0 0 0 0 -1.9200 -0.0900 0.0000 C 0 0 0 0 0 0 -2.4500 0.7800 0.0000 C 0 0 0 0 0 0 -1.9200 1.6400 0.0000 C 0 0 0 0 0 0 -0.9200 1.6400 0.0000 C 0 0 0 0 0 0 -3.4500 0.7800 0.0000 O 0 0 0 0 0 0 -3.9600 -0.0900 0.0000 C 0 0 0 0 0 0 -3.4500 -0.9600 0.0000 C 0 0 0 0 0 0 1.0500 1.6400 0.0000 O 0 0 0 0 0 0 3.2300 -1.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 20 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 1 0 M END > (1974) ST043028 > (1974) C17H17NO2 > (1974) 267.327514648438 > (1974) > (1974) 25 > (1974) F > (1974) 8 > (1974) MyriaScreenII > (1974) http://myriascreen.com/ > (1974) c1ccc2N(C(c3ccc(cc3)OCC)=O)CCc2c1 > (1974) 4-ethoxyphenyl indolinyl ketone > (1974) 3 > (1974) 4 > (1974) 1 > (1974) -4.53292322158813 > (1974) 4.12173891067505 > (1974) 2 > (1974) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -3.2900 -1.2900 0.0000 C 0 0 0 0 0 0 -3.7900 -0.4300 0.0000 C 0 0 0 0 0 0 -3.3100 0.4400 0.0000 O 0 0 0 0 0 0 -2.3000 0.4600 0.0000 C 0 0 0 0 0 0 -1.7800 1.2900 0.0000 C 0 0 0 0 0 0 -0.7700 1.2900 0.0000 C 0 0 0 0 0 0 -0.2900 0.4600 0.0000 C 0 0 0 0 0 0 0.7200 0.4600 0.0000 C 0 0 0 0 0 0 1.2400 1.2900 0.0000 O 0 0 0 0 0 0 1.2400 -0.4300 0.0000 N 0 0 0 0 0 0 2.2500 -0.4300 0.0000 N 0 0 0 0 0 0 2.8500 0.3900 0.0000 C 0 0 0 0 0 0 3.7900 0.0500 0.0000 N 0 0 0 0 0 0 3.7900 -0.9500 0.0000 N 0 0 0 0 0 0 2.8500 -1.2300 0.0000 C 0 0 0 0 0 0 -0.7700 -0.4200 0.0000 C 0 0 0 0 0 0 -1.7800 -0.4200 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 16 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 M END > (1975) ST043032 > (1975) C11H12N4O2 > (1975) 232.242034912109 > (1975) > (1975) 25 > (1975) G > (1975) 8 > (1975) MyriaScreenII > (1975) http://myriascreen.com/ > (1975) CCOc1ccc(C(Nn2cnnc2)=O)cc1 > (1975) (4-ethoxyphenyl)-N-(1,2,4-triazol-4-yl)carboxamide > (1975) 6 > (1975) 4 > (1975) 1 > (1975) -3.36040425300598 > (1975) 1.52934956550598 > (1975) 2 > (1975) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -0.4500 0.5000 0.0000 C 0 0 0 0 0 0 -1.3100 -0.0200 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.0200 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0200 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5100 0.0000 C 0 0 0 0 0 0 -1.3100 -1.0200 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 O 0 0 0 0 0 0 -4.7400 -0.0200 0.0000 C 0 0 0 0 0 0 0.4200 -0.0200 0.0000 N 0 0 0 0 0 0 1.2800 0.4800 0.0000 C 0 0 0 0 0 0 2.1500 -0.0200 0.0000 C 0 0 0 0 0 0 3.0100 0.5000 0.0000 C 0 0 0 0 0 0 3.8700 -0.0200 0.0000 N 0 0 0 0 0 0 4.7400 0.5100 0.0000 C 0 0 0 0 0 0 4.7400 1.5100 0.0000 C 0 0 0 0 0 0 3.8700 -1.0200 0.0000 C 0 0 0 0 0 0 3.0100 -1.4900 0.0000 C 0 0 0 0 0 0 -0.4500 1.4900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 19 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 M END > (1976) ST043062 > (1976) C15H24N2O2 > (1976) 264.367828369141 > (1976) > (1976) 25 > (1976) H > (1976) 8 > (1976) MyriaScreenII > (1976) http://myriascreen.com/ > (1976) C(c1cc(OC)ccc1)(=O)NCCCN(CC)CC > (1976) N-[3-(diethylamino)propyl](3-methoxyphenyl)carboxamide > (1976) 4 > (1976) 4 > (1976) 7 > (1976) -4.0735969543457 > (1976) 2.81433463096619 > (1976) 2 > (1976) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.2500 0.1500 0.0000 C 0 0 0 0 0 0 -0.6200 -0.3800 0.0000 C 0 0 0 0 0 0 -1.4900 0.1500 0.0000 C 0 0 0 0 0 0 -2.3600 -0.3800 0.0000 C 0 0 0 0 0 0 -2.3600 -1.3900 0.0000 C 0 0 0 0 0 0 -1.4900 -1.8600 0.0000 C 0 0 0 0 0 0 -0.6200 -1.3900 0.0000 C 0 0 0 0 0 0 -3.2300 0.1500 0.0000 O 0 0 0 0 0 0 -4.1100 -0.3400 0.0000 C 0 0 0 0 0 0 0.2500 1.1200 0.0000 O 0 0 0 0 0 0 1.1300 -0.3400 0.0000 N 0 0 0 0 0 0 2.0400 0.1500 0.0000 C 0 0 0 0 0 0 2.9300 -0.4500 0.0000 C 0 0 0 0 0 0 3.8500 -0.0600 0.0000 C 0 0 0 0 0 0 4.1100 0.7700 0.0000 C 0 0 0 0 0 0 3.5900 1.6500 0.0000 C 0 0 0 0 0 0 2.7500 1.8600 0.0000 C 0 0 0 0 0 0 1.9700 1.2000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 11 12 1 0 12 13 1 0 12 18 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (1977) ST043068 > (1977) C15H21NO2 > (1977) 247.337280273438 > (1977) > (1977) 25 > (1977) A > (1977) 9 > (1977) MyriaScreenII > (1977) http://myriascreen.com/ > (1977) C(NC1CCCCCC1)(c1cc(OC)ccc1)=O > (1977) N-cycloheptyl(3-methoxyphenyl)carboxamide > (1977) 3 > (1977) 4 > (1977) 3 > (1977) -4.41462087631226 > (1977) 4.40559673309326 > (1977) 2 > (1977) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -0.9000 -0.1800 0.0000 C 0 0 0 0 0 0 -0.0500 0.3100 0.0000 C 0 0 0 0 0 0 -0.0500 1.2800 0.0000 O 0 0 0 0 0 0 0.8300 -0.1900 0.0000 N 0 0 0 0 0 0 1.7200 0.3100 0.0000 C 0 0 0 0 0 0 2.6100 -0.2000 0.0000 C 0 0 0 0 0 0 3.4900 0.3100 0.0000 C 0 0 0 0 0 0 0.8300 -1.2100 0.0000 C 0 0 0 0 0 0 1.7200 -1.7500 0.0000 C 0 0 0 0 0 0 1.7200 -2.7600 0.0000 C 0 0 0 0 0 0 -1.7700 0.3100 0.0000 C 0 0 0 0 0 0 -2.6200 -0.1800 0.0000 C 0 0 0 0 0 0 -2.6200 -1.1700 0.0000 C 0 0 0 0 0 0 -1.7700 -1.6700 0.0000 C 0 0 0 0 0 0 -0.9000 -1.1700 0.0000 C 0 0 0 0 0 0 -1.7700 1.2800 0.0000 O 0 0 0 0 0 0 -2.6300 1.8000 0.0000 C 0 0 0 0 0 0 -2.6300 2.7600 0.0000 C 0 0 0 0 0 0 -3.4900 1.2800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 15 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 16 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 17 18 1 0 17 19 2 0 M END > (1978) ST043137 > (1978) C15H17NO3 > (1978) 259.304931640625 > (1978) > (1978) 25 > (1978) B > (1978) 9 > (1978) MyriaScreenII > (1978) http://myriascreen.com/ > (1978) c1(C(N(CC=C)CC=C)=O)c(OC(=O)C)cccc1 > (1978) 2-(N,N-diprop-2-enylcarbamoyl)phenyl acetate > (1978) 4 > (1978) 4 > (1978) 7 > (1978) -4.19925737380981 > (1978) 3.19765615463257 > (1978) 3 > (1978) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 1.7300 0.9200 0.0000 C 0 0 0 0 0 0 0.8500 0.4400 0.0000 C 0 0 0 0 0 0 -0.0100 0.9200 0.0000 C 0 0 0 0 0 0 -0.8500 0.4400 0.0000 C 0 0 0 0 0 0 -0.8500 -0.5400 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0500 0.0000 C 0 0 0 0 0 0 -2.6200 -1.5400 0.0000 C 0 0 0 0 0 0 -2.2600 -0.1700 0.0000 C 0 0 0 0 0 0 -1.2400 -1.9400 0.0000 C 0 0 0 0 0 0 -0.0100 -1.0500 0.0000 C 0 0 0 0 0 0 0.8500 -0.5400 0.0000 C 0 0 0 0 0 0 2.6200 0.4400 0.0000 N 0 0 0 0 0 0 1.7300 1.9400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 13 2 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 1 0 6 8 1 0 6 9 1 0 10 11 2 0 M END > (1979) ST043152 > (1979) C11H15NO > (1979) 177.246246337891 > (1979) > (1979) 25 > (1979) C > (1979) 9 > (1979) MyriaScreenII > (1979) http://myriascreen.com/ > (1979) C(c1ccc(C(C)(C)C)cc1)(=O)N > (1979) 4-(tert-butyl)benzamide > (1979) 2 > (1979) 4 > (1979) 0 > (1979) -3.54113268852234 > (1979) 2.91608071327209 > (1979) 1 > (1979) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 1.2800 0.9400 0.0000 C 0 0 0 0 0 0 0.4400 0.4600 0.0000 C 0 0 0 0 0 0 -0.4400 0.9400 0.0000 C 0 0 0 0 0 0 -1.2800 0.4600 0.0000 C 0 0 0 0 0 0 -1.2800 -0.5400 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0400 0.0000 C 0 0 0 0 0 0 -3.0500 -1.5400 0.0000 C 0 0 0 0 0 0 -1.6600 -1.9200 0.0000 C 0 0 0 0 0 0 -2.6800 -0.1600 0.0000 C 0 0 0 0 0 0 -0.4400 -1.0300 0.0000 C 0 0 0 0 0 0 0.4400 -0.5400 0.0000 C 0 0 0 0 0 0 2.1600 0.4300 0.0000 N 0 0 0 0 0 0 3.0500 0.9300 0.0000 C 0 0 0 0 0 0 1.2800 1.9200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 14 2 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 1 0 6 8 1 0 6 9 1 0 10 11 2 0 12 13 1 0 M END > (1980) ST043153 > (1980) C12H17NO > (1980) 191.27311706543 > (1980) > (1980) 25 > (1980) D > (1980) 9 > (1980) MyriaScreenII > (1980) http://myriascreen.com/ > (1980) C(c1ccc(C(C)(C)C)cc1)(=O)NC > (1980) [4-(tert-butyl)phenyl]-N-methylcarboxamide > (1980) 2 > (1980) 4 > (1980) 0 > (1980) -3.82065844535828 > (1980) 3.15743589401245 > (1980) 1 > (1980) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.5000 0.4300 0.0000 C 0 0 0 0 0 0 -0.5000 0.4300 0.0000 C 0 0 0 0 0 0 -0.9700 1.3000 0.0000 C 0 0 0 0 0 0 -1.9700 1.3000 0.0000 C 0 0 0 0 0 0 -2.5100 0.4300 0.0000 C 0 0 0 0 0 0 -1.9700 -0.4300 0.0000 C 0 0 0 0 0 0 -0.9700 -0.4300 0.0000 C 0 0 0 0 0 0 -0.5000 -1.3100 0.0000 Cl 0 0 0 0 0 0 -0.5000 2.1700 0.0000 Cl 0 0 0 0 0 0 1.0000 1.3000 0.0000 O 0 0 0 0 0 0 1.0000 -0.4400 0.0000 N 0 0 0 0 0 0 0.5000 -1.3100 0.0000 C 0 0 0 0 0 0 1.0000 -2.1700 0.0000 C 0 0 0 0 0 0 2.0400 -2.1700 0.0000 O 0 0 0 0 0 0 2.5100 -1.3100 0.0000 C 0 0 0 0 0 0 2.0000 -0.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 9 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (1981) ST043170 > (1981) C11H11Cl2NO2 > (1981) 260.119293212891 > (1981) > (1981) 25 > (1981) E > (1981) 9 > (1981) MyriaScreenII > (1981) http://myriascreen.com/ > (1981) C(c1c(Cl)cccc1Cl)(N1CCOCC1)=O > (1981) 2,6-dichlorophenyl morpholin-4-yl ketone > (1981) 3 > (1981) 4 > (1981) 0 > (1981) -3.73699641227722 > (1981) 2.25639224052429 > (1981) 2 > (1981) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 1.2900 -0.2800 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4400 -0.2800 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.2900 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2800 0.0000 C 0 0 0 0 0 0 -0.4400 -1.2800 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7400 0.0000 C 0 0 0 0 0 0 -1.3000 -2.7400 0.0000 C 0 0 0 0 0 0 -0.4400 -3.2300 0.0000 C 0 0 0 0 0 0 0.4300 -2.7400 0.0000 C 0 0 0 0 0 0 0.4300 -1.7400 0.0000 C 0 0 0 0 0 0 1.2900 -1.2800 0.0000 O 0 0 0 0 0 0 2.1600 0.2400 0.0000 N 0 0 0 0 0 0 2.1600 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7100 0.0000 C 0 0 0 0 0 0 3.0300 2.7100 0.0000 C 0 0 0 0 0 0 2.1600 3.2300 0.0000 C 0 0 0 0 0 0 1.3000 2.7100 0.0000 C 0 0 0 0 0 0 1.3000 1.7100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 17 1 0 2 3 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (1982) ST043199 > (1982) C20H18N2O > (1982) 302.375793457031 > (1982) > (1982) 25 > (1982) F > (1982) 9 > (1982) MyriaScreenII > (1982) http://myriascreen.com/ > (1982) C(Nc1ncccc1)(CC(c1ccccc1)c1ccccc1)=O > (1982) 3,3-diphenyl-N-(2-pyridyl)propanamide > (1982) 3 > (1982) 4 > (1982) 2 > (1982) -4.77481460571289 > (1982) 4.40959501266479 > (1982) 1 > (1982) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.0500 0.2400 0.0000 C 0 0 0 0 0 0 -0.9200 -0.2500 0.0000 C 0 0 0 0 0 0 -1.8200 0.2400 0.0000 C 0 0 0 0 0 0 -2.6500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.6500 -1.2500 0.0000 C 0 0 0 0 0 0 -1.8200 -1.7500 0.0000 C 0 0 0 0 0 0 -0.9200 -1.2500 0.0000 C 0 0 0 0 0 0 -3.6400 -1.5700 0.0000 O 0 0 0 0 0 0 -4.2300 -0.7600 0.0000 C 0 0 0 0 0 0 -3.6400 0.0400 0.0000 O 0 0 0 0 0 0 -0.0500 1.2400 0.0000 O 0 0 0 0 0 0 0.7700 -0.2500 0.0000 N 0 0 0 0 0 0 1.6700 0.2400 0.0000 C 0 0 0 0 0 0 2.5000 -0.2500 0.0000 C 0 0 0 0 0 0 3.3600 0.2400 0.0000 C 0 0 0 0 0 0 3.3600 1.2400 0.0000 C 0 0 0 0 0 0 2.5000 1.7400 0.0000 C 0 0 0 0 0 0 1.6400 1.2400 0.0000 C 0 0 0 0 0 0 4.2300 1.7500 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (1983) ST043225 > (1983) C14H10FNO3 > (1983) 259.236755371094 > (1983) > (1983) 25 > (1983) G > (1983) 9 > (1983) MyriaScreenII > (1983) http://myriascreen.com/ > (1983) C(c1cc2OCOc2cc1)(Nc1ccc(cc1)F)=O > (1983) 2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(4-fluorophenyl)carboxamide > (1983) 4 > (1983) 4 > (1983) 1 > (1983) -3.71452808380127 > (1983) 2.52044129371643 > (1983) 3 > (1983) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.5000 -0.9900 0.0000 C 0 0 0 0 0 0 -1.3600 -1.4800 0.0000 C 0 0 0 0 0 0 -2.2400 -0.9900 0.0000 C 0 0 0 0 0 0 -3.1100 -1.4800 0.0000 C 0 0 0 0 0 0 -3.1100 -2.5200 0.0000 C 0 0 0 0 0 0 -2.2400 -2.9900 0.0000 C 0 0 0 0 0 0 -1.3600 -2.5200 0.0000 C 0 0 0 0 0 0 -4.0700 -2.8000 0.0000 O 0 0 0 0 0 0 -4.6500 -1.9900 0.0000 C 0 0 0 0 0 0 -4.0700 -1.1600 0.0000 O 0 0 0 0 0 0 -0.5000 0.0100 0.0000 O 0 0 0 0 0 0 0.3700 -1.4800 0.0000 N 0 0 0 0 0 0 1.2300 -0.9900 0.0000 C 0 0 0 0 0 0 1.2300 0.0100 0.0000 C 0 0 0 0 0 0 2.1000 0.5100 0.0000 C 0 0 0 0 0 0 2.0800 1.5100 0.0000 C 0 0 0 0 0 0 1.2000 2.0000 0.0000 O 0 0 0 0 0 0 2.9500 1.9900 0.0000 O 0 0 0 0 0 0 2.9600 2.9900 0.0000 C 0 0 0 0 0 0 2.9600 0.0100 0.0000 C 0 0 0 0 0 0 2.9600 -0.9900 0.0000 C 0 0 0 0 0 0 3.7900 -1.4800 0.0000 C 0 0 0 0 0 0 4.6500 -0.9900 0.0000 O 0 0 0 0 0 0 3.7700 -2.4700 0.0000 O 0 0 0 0 0 0 4.6400 -2.9900 0.0000 C 0 0 0 0 0 0 2.1000 -1.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 12 13 1 0 13 14 1 0 13 26 2 0 14 15 2 0 15 16 1 0 15 20 1 0 16 17 2 0 16 18 1 0 18 19 1 0 20 21 2 0 21 22 1 0 21 26 1 0 22 23 2 0 22 24 1 0 24 25 1 0 M END > (1984) ST043229 > (1984) C18H15NO7 > (1984) 357.319641113281 > (1984) > (1984) 25 > (1984) H > (1984) 9 > (1984) MyriaScreenII > (1984) http://myriascreen.com/ > (1984) C(Nc1cc(C(=O)OC)cc(c1)C(=O)OC)(c1cc2OCOc2cc1)=O > (1984) methyl 5-(2H-benzo[3,4-d]1,3-dioxolen-5-ylcarbonylamino)-3-(methoxycarbonyl)be nzoate > (1984) 8 > (1984) 4 > (1984) 5 > (1984) -4.14072227478027 > (1984) 2.53905320167542 > (1984) 7 > (1984) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.0900 0.2300 0.0000 C 0 0 0 0 0 0 -0.9600 -0.2700 0.0000 C 0 0 0 0 0 0 -1.8300 0.2300 0.0000 C 0 0 0 0 0 0 -2.7000 -0.2600 0.0000 C 0 0 0 0 0 0 -2.7000 -1.2700 0.0000 C 0 0 0 0 0 0 -1.8300 -1.7400 0.0000 C 0 0 0 0 0 0 -0.9600 -1.2700 0.0000 C 0 0 0 0 0 0 -3.6400 -1.5500 0.0000 O 0 0 0 0 0 0 -4.2400 -0.7700 0.0000 C 0 0 0 0 0 0 -3.6400 0.0500 0.0000 O 0 0 0 0 0 0 -0.0900 1.2300 0.0000 O 0 0 0 0 0 0 0.7700 -0.2700 0.0000 N 0 0 0 0 0 0 1.6400 0.2300 0.0000 C 0 0 0 0 0 0 2.5100 -0.2700 0.0000 C 0 0 0 0 0 0 3.3800 0.2300 0.0000 C 0 0 0 0 0 0 3.3800 1.2300 0.0000 C 0 0 0 0 0 0 2.5100 1.7300 0.0000 C 0 0 0 0 0 0 1.6400 1.2200 0.0000 C 0 0 0 0 0 0 4.2400 1.7400 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (1985) ST043241 > (1985) C14H10BrNO3 > (1985) 320.142333984375 > (1985) > (1985) 25 > (1985) A > (1985) 10 > (1985) MyriaScreenII > (1985) http://myriascreen.com/ > (1985) C(c1cc2OCOc2cc1)(Nc1ccc(cc1)Br)=O > (1985) 2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(4-bromophenyl)carboxamide > (1985) 4 > (1985) 4 > (1985) 1 > (1985) -4.01429891586304 > (1985) 3.19642734527588 > (1985) 3 > (1985) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 -2.7400 0.0100 0.0000 C 0 0 0 0 0 0 -2.2100 -0.8500 0.0000 C 0 0 0 0 0 0 -1.2100 -0.8500 0.0000 C 0 0 0 0 0 0 -0.7300 0.0100 0.0000 C 0 0 0 0 0 0 0.2700 0.0100 0.0000 C 0 0 0 0 0 0 0.7900 -0.8500 0.0000 N 0 0 0 0 0 0 1.7800 -0.8500 0.0000 C 0 0 0 0 0 0 2.2500 -1.7300 0.0000 C 0 0 0 0 0 0 3.2500 -1.7300 0.0000 N 0 0 0 0 0 0 3.7400 -2.6100 0.0000 C 0 0 0 0 0 0 4.7400 -2.6100 0.0000 C 0 0 0 0 0 0 5.2400 -1.7800 0.0000 O 0 0 0 0 0 0 4.7800 -0.8800 0.0000 C 0 0 0 0 0 0 3.7800 -0.8800 0.0000 C 0 0 0 0 0 0 0.7900 0.8800 0.0000 O 0 0 0 0 0 0 -1.2100 0.8800 0.0000 C 0 0 0 0 0 0 -2.2100 0.8800 0.0000 C 0 0 0 0 0 0 -2.7400 1.7400 0.0000 O 0 0 0 0 0 0 -3.7400 1.7400 0.0000 C 0 0 0 0 0 0 -4.2100 2.6100 0.0000 C 0 0 0 0 0 0 -2.7300 -1.7200 0.0000 O 0 0 0 0 0 0 -3.7400 -1.7300 0.0000 C 0 0 0 0 0 0 -4.2100 -2.6000 0.0000 C 0 0 0 0 0 0 -3.7400 0.0100 0.0000 O 0 0 0 0 0 0 -4.2500 -0.8500 0.0000 C 0 0 0 0 0 0 -5.2400 -0.8500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 24 1 0 2 3 2 0 2 21 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 22 23 1 0 24 25 1 0 25 26 1 0 M END > (1986) ST043261 > (1986) C19H30N2O5 > (1986) 366.457672119141 > (1986) > (1986) 25 > (1986) B > (1986) 10 > (1986) MyriaScreenII > (1986) http://myriascreen.com/ > (1986) c1(c(cc(cc1OCC)C(=O)NCCN1CCOCC1)OCC)OCC > (1986) N-(2-morpholin-4-ylethyl)(3,4,5-triethoxyphenyl)carboxamide > (1986) 7 > (1986) 4 > (1986) 7 > (1986) -4.18462896347046 > (1986) 1.86910629272461 > (1986) 5 > (1986) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.7400 -0.8900 0.0000 C 0 0 0 0 0 0 -0.2500 -0.0200 0.0000 O 0 0 0 0 0 0 -0.2500 -1.7400 0.0000 N 0 0 0 0 0 0 0.7800 -1.7400 0.0000 C 0 0 0 0 0 0 1.2600 -0.8600 0.0000 C 0 0 0 0 0 0 0.7500 -0.0100 0.0000 C 0 0 0 0 0 0 1.2500 0.8600 0.0000 C 0 0 0 0 0 0 2.2500 0.8700 0.0000 C 0 0 0 0 0 0 2.7500 0.0100 0.0000 C 0 0 0 0 0 0 2.2600 -0.8600 0.0000 C 0 0 0 0 0 0 2.7400 1.7400 0.0000 O 0 0 0 0 0 0 3.7400 1.7500 0.0000 C 0 0 0 0 0 0 -1.7400 -0.8900 0.0000 N 0 0 0 0 0 0 -2.2200 -1.7500 0.0000 C 0 0 0 0 0 0 -3.2200 -1.7500 0.0000 C 0 0 0 0 0 0 -3.7400 -0.8900 0.0000 O 0 0 0 0 0 0 -3.2200 -0.0200 0.0000 C 0 0 0 0 0 0 -2.2200 -0.0200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 13 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 11 12 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (1987) ST043307 > (1987) C13H18N2O3 > (1987) 250.297607421875 > (1987) > (1987) 25 > (1987) C > (1987) 10 > (1987) MyriaScreenII > (1987) http://myriascreen.com/ > (1987) C(N1CCOCC1)(NCc1ccc(cc1)OC)=O > (1987) N-[(4-methoxyphenyl)methyl]morpholin-4-ylcarboxamide > (1987) 5 > (1987) 4 > (1987) 1 > (1987) -3.79392266273499 > (1987) 2.4360556602478 > (1987) 3 > (1987) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -0.2600 0.4200 0.0000 C 0 0 0 0 0 0 -1.2600 0.4200 0.0000 C 0 0 0 0 0 0 -1.7600 1.2900 0.0000 O 0 0 0 0 0 0 -2.7700 1.2900 0.0000 C 0 0 0 0 0 0 -3.2800 2.1700 0.0000 C 0 0 0 0 0 0 -1.7600 -0.4200 0.0000 O 0 0 0 0 0 0 0.2600 1.2900 0.0000 O 0 0 0 0 0 0 0.2600 -0.4300 0.0000 N 0 0 0 0 0 0 1.2500 -0.4300 0.0000 C 0 0 0 0 0 0 1.7600 -1.3000 0.0000 C 0 0 0 0 0 0 2.7700 -1.2900 0.0000 C 0 0 0 0 0 0 3.2700 -0.4200 0.0000 C 0 0 0 0 0 0 2.7700 0.4000 0.0000 C 0 0 0 0 0 0 1.7600 0.4200 0.0000 C 0 0 0 0 0 0 1.2600 1.2800 0.0000 Cl 0 0 0 0 0 0 3.2800 -2.1700 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (1988) ST043329 > (1988) C10H9Cl2NO3 > (1988) 262.091796875 > (1988) > (1988) 25 > (1988) D > (1988) 10 > (1988) MyriaScreenII > (1988) http://myriascreen.com/ > (1988) C(Nc1cc(Cl)ccc1Cl)(C(=O)OCC)=O > (1988) ethyl [N-(2,5-dichlorophenyl)carbamoyl]formate > (1988) 4 > (1988) 4 > (1988) 3 > (1988) -3.54743480682373 > (1988) 2.30121445655823 > (1988) 3 > (1988) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 0.0200 -0.7500 0.0000 C 0 0 0 0 0 0 0.0200 -1.7600 0.0000 C 0 0 0 0 0 0 0.8600 -2.2500 0.0000 C 0 0 0 0 0 0 0.8600 -3.2700 0.0000 C 0 0 0 0 0 0 1.7200 -3.7600 0.0000 C 0 0 0 0 0 0 2.5900 -3.2700 0.0000 C 0 0 0 0 0 0 2.5900 -2.2500 0.0000 C 0 0 0 0 0 0 1.7200 -1.7600 0.0000 C 0 0 0 0 0 0 0.0200 -3.7600 0.0000 O 0 0 0 0 0 0 -0.8700 -3.2700 0.0000 C 0 0 0 0 0 0 -0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7600 0.0000 C 0 0 0 0 0 0 -2.5900 -2.2400 0.0000 C 0 0 0 0 0 0 -2.5900 -3.2700 0.0000 C 0 0 0 0 0 0 -1.7400 -3.7600 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 O 0 0 0 0 0 0 0.8700 -0.2400 0.0000 N 0 0 0 0 0 0 0.8700 0.7300 0.0000 C 0 0 0 0 0 0 1.7300 1.2600 0.0000 C 0 0 0 0 0 0 1.7300 2.2500 0.0000 C 0 0 0 0 0 0 0.8700 2.7400 0.0000 C 0 0 0 0 0 0 0.0200 2.2500 0.0000 C 0 0 0 0 0 0 0.0200 1.2600 0.0000 N 0 0 0 0 0 0 0.8700 3.7600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 17 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 M END > (1989) ST043409 > (1989) C20H16N2O2 > (1989) 316.359313964844 > (1989) > (1989) 25 > (1989) E > (1989) 10 > (1989) MyriaScreenII > (1989) http://myriascreen.com/ > (1989) C(C1c2c(cccc2)Oc2c1cccc2)(Nc1ncc(cc1)C)=O > (1989) N-(5-methyl(2-pyridyl))xanthen-9-ylcarboxamide > (1989) 4 > (1989) 4 > (1989) 1 > (1989) -4.89724016189575 > (1989) 4.86150979995728 > (1989) 2 > (1989) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 4.1700 -0.3900 0.0000 C 0 0 0 0 0 0 3.3700 -0.8600 0.0000 C 0 0 0 0 0 0 2.6000 -0.3900 0.0000 C 0 0 0 0 0 0 2.6000 0.5200 0.0000 C 0 0 0 0 0 0 1.1500 0.9700 0.0000 C 0 0 0 0 0 0 1.8100 1.9500 0.0000 O 0 0 0 0 0 0 0.1600 0.9700 0.0000 N 0 0 0 0 0 0 -0.7200 0.4400 0.0000 C 0 0 0 0 0 0 -1.5700 0.9400 0.0000 C 0 0 0 0 0 0 -2.4200 0.4400 0.0000 C 0 0 0 0 0 0 -2.4200 -0.5400 0.0000 C 0 0 0 0 0 0 -1.5700 -1.0300 0.0000 C 0 0 0 0 0 0 -0.7200 -0.5400 0.0000 C 0 0 0 0 0 0 -3.3000 -1.0700 0.0000 S 0 0 0 0 0 0 -3.8200 -0.1800 0.0000 N 0 0 0 0 0 0 -4.1700 -1.5900 0.0000 O 0 0 0 0 0 0 -2.7900 -1.9500 0.0000 O 0 0 0 0 0 0 3.3700 0.9800 0.0000 C 0 0 0 0 0 0 4.1700 0.5200 0.0000 C 0 0 0 0 0 0 3.3700 1.8900 0.0000 Cl 0 0 0 0 0 0 3.3700 -1.7700 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 19 2 0 2 3 2 0 2 21 1 0 3 4 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 14 16 2 0 14 17 2 0 18 19 1 0 18 20 1 0 M END > (1990) ST043426 > (1990) C13H10Cl2N2O3S > (1990) 345.205474853516 > (1990) > (1990) 25 > (1990) F > (1990) 10 > (1990) MyriaScreenII > (1990) http://myriascreen.com/ > (1990) c1c(cc(C(Nc2ccc(S(=O)(=O)N)cc2)=O)c(c1)Cl)Cl > (1990) (2,5-dichlorophenyl)-N-(4-sulfamoylphenyl)carboxamide > (1990) 5 > (1990) 4 > (1990) 1 > (1990) -3.88176727294922 > (1990) 2.51934719085693 > (1990) 3 > (1990) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.6800 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8300 -0.7600 0.0000 C 0 0 0 0 0 0 -0.8100 0.2200 0.0000 C 0 0 0 0 0 0 -1.6800 0.7400 0.0000 C 0 0 0 0 0 0 -2.5400 0.2500 0.0000 C 0 0 0 0 0 0 -2.5400 -0.7600 0.0000 C 0 0 0 0 0 0 -3.4100 0.7400 0.0000 S 0 0 0 0 0 0 -4.2900 1.2300 0.0000 N 0 0 0 0 0 0 -3.9000 -0.1300 0.0000 O 0 0 0 0 0 0 -2.9000 1.6200 0.0000 O 0 0 0 0 0 0 0.0300 -1.3100 0.0000 C 0 0 0 0 0 0 0.9200 -0.8400 0.0000 N 0 0 0 0 0 0 1.9100 -0.8400 0.0000 C 0 0 0 0 0 0 2.6800 -0.2000 0.0000 C 0 0 0 0 0 0 2.6800 0.6200 0.0000 C 0 0 0 0 0 0 4.2900 0.6200 0.0000 C 0 0 0 0 0 0 4.2900 -0.2000 0.0000 C 0 0 0 0 0 0 3.4900 -0.7200 0.0000 S 0 0 0 0 0 0 2.1900 -1.6200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 7 10 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 19 2 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (1991) ST043477 > (1991) C12H12N2O3S2 > (1991) 296.370971679688 > (1991) > (1991) 25 > (1991) G > (1991) 10 > (1991) MyriaScreenII > (1991) http://myriascreen.com/ > (1991) c1cc(S(=O)(=O)N)ccc1CNC(c1sccc1)=O > (1991) N-[(4-sulfamoylphenyl)methyl]-2-thienylcarboxamide > (1991) 5 > (1991) 4 > (1991) 2 > (1991) -3.54559230804443 > (1991) 1.69494462013245 > (1991) 3 > (1991) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.2500 0.2600 0.0000 C 0 0 0 0 0 0 0.3600 0.7500 0.0000 C 0 0 0 0 0 0 0.6500 1.7100 0.0000 O 0 0 0 0 0 0 -0.6400 0.7500 0.0000 N 0 0 0 0 0 0 -1.4700 0.1400 0.0000 N 0 0 0 0 0 0 -1.4700 -0.8700 0.0000 C 0 0 0 0 0 0 -2.4100 -1.1700 0.0000 N 0 0 0 0 0 0 -2.9900 -0.3600 0.0000 N 0 0 0 0 0 0 -2.4100 0.4400 0.0000 C 0 0 0 0 0 0 2.1100 0.7500 0.0000 C 0 0 0 0 0 0 2.9700 0.2600 0.0000 C 0 0 0 0 0 0 2.9700 -0.7500 0.0000 C 0 0 0 0 0 0 2.1100 -1.2300 0.0000 C 0 0 0 0 0 0 1.2500 -0.7500 0.0000 C 0 0 0 0 0 0 2.1100 -2.2400 0.0000 Cl 0 0 0 0 0 0 2.1300 1.7400 0.0000 O 0 0 0 0 0 0 2.9900 2.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 14 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 10 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 16 17 1 0 M END > (1992) ST043535 > (1992) C10H9ClN4O2 > (1992) 252.659927368164 > (1992) > (1992) 25 > (1992) H > (1992) 10 > (1992) MyriaScreenII > (1992) http://myriascreen.com/ > (1992) c1(C(Nn2cnnc2)=O)c(ccc(c1)Cl)OC > (1992) (5-chloro-2-methoxyphenyl)-N-(1,2,4-triazol-4-yl)carboxamide > (1992) 6 > (1992) 4 > (1992) 2 > (1992) -3.38045358657837 > (1992) 1.59060728549957 > (1992) 2 > (1992) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.3800 -0.0500 0.0000 C 0 0 0 0 0 0 2.1600 -0.6800 0.0000 C 0 0 0 0 0 0 3.1100 -0.3400 0.0000 C 0 0 0 0 0 0 3.1100 0.4300 0.0000 C 0 0 0 0 0 0 4.6500 0.4300 0.0000 C 0 0 0 0 0 0 4.6500 -0.3400 0.0000 C 0 0 0 0 0 0 3.8800 -0.8500 0.0000 S 0 0 0 0 0 0 1.6200 0.9300 0.0000 O 0 0 0 0 0 0 0.3800 -0.0500 0.0000 N 0 0 0 0 0 0 -0.1100 -0.9100 0.0000 C 0 0 0 0 0 0 -1.1400 -0.9100 0.0000 C 0 0 0 0 0 0 -1.6700 -0.0700 0.0000 N 0 0 0 0 0 0 -1.1400 0.8300 0.0000 C 0 0 0 0 0 0 -0.1400 0.8300 0.0000 C 0 0 0 0 0 0 -2.6300 -0.0600 0.0000 C 0 0 0 0 0 0 -3.1600 0.7800 0.0000 C 0 0 0 0 0 0 -4.1700 0.7700 0.0000 C 0 0 0 0 0 0 -4.6500 -0.0800 0.0000 C 0 0 0 0 0 0 -4.1600 -0.9300 0.0000 C 0 0 0 0 0 0 -3.1300 -0.9300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 9 1 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 6 7 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (1993) ST043541 > (1993) C16H18N2OS > (1993) 286.397796630859 > (1993) > (1993) 25 > (1993) A > (1993) 11 > (1993) MyriaScreenII > (1993) http://myriascreen.com/ > (1993) C(N1CCN(CC1)c1ccccc1)(Cc1sccc1)=O > (1993) 1-(4-phenylpiperazinyl)-2-(2-thienyl)ethan-1-one > (1993) 3 > (1993) 4 > (1993) 2 > (1993) -4.43052530288696 > (1993) 3.44476842880249 > (1993) 1 > (1993) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.9400 0.3200 0.0000 C 0 0 0 0 0 0 -3.4500 -0.5200 0.0000 C 0 0 0 0 0 0 -2.4200 -0.5200 0.0000 C 0 0 0 0 0 0 -1.9200 0.3400 0.0000 C 0 0 0 0 0 0 -2.4500 1.1800 0.0000 C 0 0 0 0 0 0 -3.4600 1.1700 0.0000 C 0 0 0 0 0 0 -0.9700 0.3300 0.0000 N 0 0 0 0 0 0 -0.4400 -0.5000 0.0000 C 0 0 0 0 0 0 0.6000 -0.5000 0.0000 C 0 0 0 0 0 0 1.0900 0.3500 0.0000 N 0 0 0 0 0 0 2.0800 0.3500 0.0000 C 0 0 0 0 0 0 2.8500 -0.3700 0.0000 C 0 0 0 0 0 0 3.8000 -0.0500 0.0000 C 0 0 0 0 0 0 3.9400 0.8300 0.0000 C 0 0 0 0 0 0 2.6500 -1.3400 0.0000 C 0 0 0 0 0 0 2.4400 1.3400 0.0000 O 0 0 0 0 0 0 0.5700 1.2300 0.0000 C 0 0 0 0 0 0 -0.4400 1.2300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 18 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 17 1 0 11 12 1 0 11 16 2 0 12 13 1 0 12 15 1 0 13 14 1 0 17 18 1 0 M END > (1994) ST043546 > (1994) C15H22N2O > (1994) 246.352554321289 > (1994) > (1994) 25 > (1994) B > (1994) 11 > (1994) MyriaScreenII > (1994) http://myriascreen.com/ > (1994) c1ccc(N2CCN(C(=O)C(CC)C)CC2)cc1 > (1994) 2-methyl-1-(4-phenylpiperazinyl)butan-1-one > (1994) 3 > (1994) 4 > (1994) 2 > (1994) -4.69613170623779 > (1994) 4.85110378265381 > (1994) 1 > (1994) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -0.4400 0.6900 0.0000 C 0 0 0 0 0 0 0.4400 1.2000 0.0000 C 0 0 0 0 0 0 1.3200 0.6900 0.0000 C 0 0 0 0 0 0 2.1900 1.1600 0.0000 C 0 0 0 0 0 0 3.0600 0.6900 0.0000 C 0 0 0 0 0 0 3.0600 -0.3400 0.0000 C 0 0 0 0 0 0 2.1900 -0.8200 0.0000 C 0 0 0 0 0 0 1.3200 -0.3400 0.0000 C 0 0 0 0 0 0 3.9300 -0.8500 0.0000 Br 0 0 0 0 0 0 -0.2400 -0.2200 0.0000 O 0 0 0 0 0 0 -1.4300 0.6900 0.0000 N 0 0 0 0 0 0 -2.3300 1.2300 0.0000 C 0 0 0 0 0 0 -3.3100 0.7700 0.0000 C 0 0 0 0 0 0 -3.9300 1.2000 0.0000 N 0 0 0 0 0 0 -1.8900 -0.3700 0.0000 C 0 0 0 0 0 0 -2.9500 -0.4600 0.0000 C 0 0 0 0 0 0 -3.4500 -1.2300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 3 0 15 16 1 0 16 17 3 0 M END > (1995) ST043560 > (1995) C12H10BrN3O > (1995) 292.135009765625 > (1995) > (1995) 25 > (1995) C > (1995) 11 > (1995) MyriaScreenII > (1995) http://myriascreen.com/ > (1995) C(N(CC#N)CC#N)(Cc1ccc(cc1)Br)=O > (1995) 2-(4-bromophenyl)-N,N-bis(cyanomethyl)acetamide > (1995) 4 > (1995) 4 > (1995) 3 > (1995) -3.21364092826843 > (1995) 0.368400484323502 > (1995) 1 > (1995) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -0.4500 0.5700 0.0000 C 0 0 0 0 0 0 0.4200 0.0600 0.0000 C 0 0 0 0 0 0 1.3100 0.5700 0.0000 C 0 0 0 0 0 0 2.2000 0.0600 0.0000 C 0 0 0 0 0 0 2.2000 -0.9300 0.0000 C 0 0 0 0 0 0 3.0600 -1.4400 0.0000 C 0 0 0 0 0 0 3.9500 -0.9300 0.0000 C 0 0 0 0 0 0 3.9500 0.0600 0.0000 C 0 0 0 0 0 0 3.0800 0.5700 0.0000 C 0 0 0 0 0 0 -0.2100 1.4400 0.0000 O 0 0 0 0 0 0 -1.4500 0.5700 0.0000 N 0 0 0 0 0 0 -1.9100 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9600 -0.5800 0.0000 C 0 0 0 0 0 0 -3.4700 -1.3400 0.0000 N 0 0 0 0 0 0 -2.3400 1.1100 0.0000 C 0 0 0 0 0 0 -3.3200 0.6600 0.0000 C 0 0 0 0 0 0 -3.9500 1.0800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 3 0 15 16 1 0 16 17 3 0 M END > (1996) ST043561 > (1996) C13H13N3O > (1996) 227.265838623047 > (1996) > (1996) 25 > (1996) D > (1996) 11 > (1996) MyriaScreenII > (1996) http://myriascreen.com/ > (1996) C(N(CC#N)CC#N)(=O)CCc1ccccc1 > (1996) N,N-bis(cyanomethyl)-3-phenylpropanamide > (1996) 4 > (1996) 4 > (1996) 4 > (1996) -2.97227263450623 > (1996) -0.368273079395294 > (1996) 1 > (1996) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 0.4700 0.1200 0.0000 C 0 0 0 0 0 0 1.4900 -0.2500 0.0000 C 0 0 0 0 0 0 1.6400 -1.2400 0.0000 C 0 0 0 0 0 0 0.8400 -1.8300 0.0000 C 0 0 0 0 0 0 0.9600 -2.8300 0.0000 C 0 0 0 0 0 0 1.8500 -3.2300 0.0000 C 0 0 0 0 0 0 2.6300 -2.6500 0.0000 C 0 0 0 0 0 0 2.5200 -1.6400 0.0000 C 0 0 0 0 0 0 2.3200 0.2600 0.0000 S 0 0 0 0 0 0 2.2100 1.2500 0.0000 C 0 0 0 0 0 0 1.3500 1.6400 0.0000 C 0 0 0 0 0 0 1.2300 2.6400 0.0000 C 0 0 0 0 0 0 2.0300 3.2300 0.0000 C 0 0 0 0 0 0 2.9200 2.8200 0.0000 C 0 0 0 0 0 0 3.0200 1.8100 0.0000 C 0 0 0 0 0 0 0.3000 -0.2400 0.0000 O 0 0 0 0 0 0 -0.2900 0.7500 0.0000 N 0 0 0 0 0 0 0.0300 1.8600 0.0000 C 0 0 0 0 0 0 -0.7200 2.6100 0.0000 C 0 0 0 0 0 0 -0.6200 3.5100 0.0000 N 0 0 0 0 0 0 -1.3300 0.9100 0.0000 C 0 0 0 0 0 0 -1.7900 1.8800 0.0000 C 0 0 0 0 0 0 -2.5400 1.9600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 17 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 17 18 1 0 17 21 1 0 18 19 1 0 19 20 3 0 21 22 1 0 22 23 3 0 M END > (1997) ST043563 > (1997) C18H15N3OS > (1997) 321.402709960938 > (1997) > (1997) 25 > (1997) E > (1997) 11 > (1997) MyriaScreenII > (1997) http://myriascreen.com/ > (1997) C(C(Sc1ccccc1)c1ccccc1)(N(CC#N)CC#N)=O > (1997) N,N-bis(cyanomethyl)-2-phenyl-2-phenylthioacetamide > (1997) 4 > (1997) 4 > (1997) 4 > (1997) -4.33980178833008 > (1997) 2.70992636680603 > (1997) 1 > (1997) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.7700 1.2000 0.0000 C 0 0 0 0 0 0 1.7700 0.8000 0.0000 C 0 0 0 0 0 0 2.1100 -0.1200 0.0000 C 0 0 0 0 0 0 3.0600 -0.3000 0.0000 C 0 0 0 0 0 0 3.4100 -1.2600 0.0000 C 0 0 0 0 0 0 2.7800 -2.0500 0.0000 C 0 0 0 0 0 0 1.7900 -1.8700 0.0000 C 0 0 0 0 0 0 1.4500 -0.9000 0.0000 C 0 0 0 0 0 0 2.4000 1.5500 0.0000 C 0 0 0 0 0 0 3.4000 1.3700 0.0000 C 0 0 0 0 0 0 1.0000 2.0500 0.0000 O 0 0 0 0 0 0 -0.2300 1.2000 0.0000 N 0 0 0 0 0 0 -0.7800 0.5100 0.0000 C 0 0 0 0 0 0 -1.7600 0.8200 0.0000 C 0 0 0 0 0 0 -2.0800 1.7800 0.0000 C 0 0 0 0 0 0 -3.0900 1.7800 0.0000 C 0 0 0 0 0 0 -3.4100 0.8200 0.0000 C 0 0 0 0 0 0 -2.5900 0.2000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 18 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (1998) ST043583 > (1998) C15H21NO2 > (1998) 247.337280273438 > (1998) > (1998) 25 > (1998) F > (1998) 11 > (1998) MyriaScreenII > (1998) http://myriascreen.com/ > (1998) C(NCC1OCCC1)(C(c1ccccc1)CC)=O > (1998) N-(oxolan-2-ylmethyl)-2-phenylbutanamide > (1998) 3 > (1998) 4 > (1998) 4 > (1998) -4.30329322814941 > (1998) 3.94012880325317 > (1998) 2 > (1998) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 1.9400 3.1800 0.0000 C 0 0 0 0 0 0 1.0200 3.1000 0.0000 C 0 0 0 0 0 0 0.6100 2.2500 0.0000 C 0 0 0 0 0 0 1.1200 1.4800 0.0000 C 0 0 0 0 0 0 2.0600 1.5500 0.0000 C 0 0 0 0 0 0 2.4700 2.4000 0.0000 C 0 0 0 0 0 0 0.2100 0.8300 0.0000 O 0 0 0 0 0 0 0.6200 -0.1800 0.0000 C 0 0 0 0 0 0 -0.4400 -0.8500 0.0000 C 0 0 0 0 0 0 0.0900 -1.5700 0.0000 O 0 0 0 0 0 0 -1.4400 -0.8500 0.0000 N 0 0 0 0 0 0 -1.6200 0.2500 0.0000 C 0 0 0 0 0 0 -2.4900 0.7500 0.0000 C 0 0 0 0 0 0 -2.4900 1.7600 0.0000 C 0 0 0 0 0 0 -3.3500 2.2600 0.0000 C 0 0 0 0 0 0 -4.2200 1.7600 0.0000 C 0 0 0 0 0 0 -4.2200 0.7500 0.0000 C 0 0 0 0 0 0 -3.3500 0.2500 0.0000 C 0 0 0 0 0 0 -2.4900 -1.2600 0.0000 C 0 0 0 0 0 0 -3.2000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.4900 -2.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 19 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 19 21 1 0 M END > (1999) ST043602 > (1999) C18H21NO2 > (1999) 283.370269775391 > (1999) > (1999) 25 > (1999) G > (1999) 11 > (1999) MyriaScreenII > (1999) http://myriascreen.com/ > (1999) c1ccc(OCC(N(Cc2ccccc2)C(C)C)=O)cc1 > (1999) N-(methylethyl)-N-benzyl-2-phenoxyacetamide > (1999) 3 > (1999) 4 > (1999) 4 > (1999) -4.86905860900879 > (1999) 4.85024118423462 > (1999) 2 > (1999) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.3700 0.2600 0.0000 C 0 0 0 0 0 0 0.4800 0.7500 0.0000 C 0 0 0 0 0 0 0.7700 1.7100 0.0000 O 0 0 0 0 0 0 -0.5200 0.7500 0.0000 N 0 0 0 0 0 0 -1.4800 0.4400 0.0000 C 0 0 0 0 0 0 -1.8100 -0.5300 0.0000 C 0 0 0 0 0 0 -2.8000 -0.5300 0.0000 C 0 0 0 0 0 0 -3.1200 0.4400 0.0000 C 0 0 0 0 0 0 -2.3100 0.9900 0.0000 C 0 0 0 0 0 0 2.2300 0.7500 0.0000 C 0 0 0 0 0 0 3.1000 0.2600 0.0000 C 0 0 0 0 0 0 3.1000 -0.7400 0.0000 C 0 0 0 0 0 0 2.2300 -1.2300 0.0000 C 0 0 0 0 0 0 1.3700 -0.7400 0.0000 C 0 0 0 0 0 0 2.2300 -2.2300 0.0000 Cl 0 0 0 0 0 0 2.2600 1.7500 0.0000 O 0 0 0 0 0 0 3.1200 2.2300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 14 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 16 17 1 0 M END > (2000) ST043611 > (2000) C13H16ClNO2 > (2000) 253.728286743164 > (2000) > (2000) 25 > (2000) H > (2000) 11 > (2000) MyriaScreenII > (2000) http://myriascreen.com/ > (2000) c1(C(NC2CCCC2)=O)c(ccc(c1)Cl)OC > (2000) (5-chloro-2-methoxyphenyl)-N-cyclopentylcarboxamide > (2000) 3 > (2000) 4 > (2000) 3 > (2000) -4.17111921310425 > (2000) 3.8696084022522 > (2000) 2 > (2000) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.6600 1.2000 0.0000 C 0 0 0 0 0 0 -1.6600 0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 -0.2400 0.0000 S 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.2000 0.0000 N 0 0 0 0 0 0 0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -1.2000 0.0000 C 0 0 0 0 0 0 1.6600 -1.6800 0.0000 N 0 0 0 0 0 0 1.6600 0.2400 0.0000 C 0 0 0 0 0 0 1.6600 1.2000 0.0000 O 0 0 0 0 0 0 2.4900 -0.2400 0.0000 C 0 0 0 0 0 0 3.3200 0.2400 0.0000 C 0 0 0 0 0 0 -2.4900 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3200 0.2400 0.0000 C 0 0 0 0 0 0 -3.3200 1.2000 0.0000 C 0 0 0 0 0 0 -2.4900 1.6800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 9 2 0 7 8 3 0 9 10 1 0 9 11 1 0 11 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (2001) R346306 > (2001) C12H10N2OS > (2001) 230.290283203125 > (2001) > (2001) 26 > (2001) A > (2001) 2 > (2001) MyriaScreenII > (2001) http://myriascreen.com/ > (2001) c12c(sc(n2)/C(C#N)=C(/O)CC)cccc1 > (2001) (2Z)-2-benzothiazol-2-yl-3-hydroxypent-2-enenitrile > (2001) 3 > (2001) 4 > (2001) 3 > (2001) -3.8931610584259 > (2001) 2.91945838928223 > (2001) 1 > (2001) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.9500 1.2200 0.0000 C 0 0 0 0 0 0 -2.9500 0.2500 0.0000 C 0 0 0 0 0 0 -2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2700 0.2400 0.0000 N 0 0 0 0 0 0 -1.2700 1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 1.7100 0.0000 O 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2700 -0.2400 0.0000 N 0 0 0 0 0 0 2.1100 0.2400 0.0000 C 0 0 0 0 0 0 2.9500 -0.2400 0.0000 C 0 0 0 0 0 0 3.8000 0.2500 0.0000 C 0 0 0 0 0 0 3.8000 1.2100 0.0000 C 0 0 0 0 0 0 2.9500 1.7000 0.0000 C 0 0 0 0 0 0 2.1100 1.2100 0.0000 C 0 0 0 0 0 0 4.6400 1.7000 0.0000 Br 0 0 0 0 0 0 0.4200 1.2200 0.0000 O 0 0 0 0 0 0 -0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 0.4200 -1.7100 0.0000 C 0 0 0 0 0 0 -1.2700 -1.7100 0.0000 C 0 0 0 0 0 0 -2.1100 -1.2200 0.0000 O 0 0 0 0 0 0 -3.8000 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6400 0.2500 0.0000 C 0 0 0 0 0 0 -4.6400 1.2200 0.0000 C 0 0 0 0 0 0 -3.8000 1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 21 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 18 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 18 19 1 0 18 20 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (2002) R346500 > (2002) C19H17BrN2O3 > (2002) 401.259674072266 > (2002) > (2002) 26 > (2002) B > (2002) 2 > (2002) MyriaScreenII > (2002) http://myriascreen.com/ > (2002) c12c(C(N(C2=O)C(C(Nc2ccc(cc2)Br)=O)C(C)C)=O)cccc1 > (2002) 2-(1,3-dioxobenzo[c]azolin-2-yl)-N-(4-bromophenyl)-3-methylbutanamide > (2002) 5 > (2002) 4 > (2002) 2 > (2002) -4.44943046569824 > (2002) 2.97744417190552 > (2002) 3 > (2002) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.9400 1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.2400 0.0000 N 0 0 0 0 0 0 -1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 1.7000 0.0000 O 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 2.1000 0.2400 0.0000 N 0 0 0 0 0 0 2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 3.7800 -1.7000 0.0000 C 0 0 0 0 0 0 4.6200 -1.2100 0.0000 C 0 0 0 0 0 0 4.6200 -0.2400 0.0000 C 0 0 0 0 0 0 3.7800 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -1.2100 0.0000 O 0 0 0 0 0 0 -2.1000 -1.2100 0.0000 O 0 0 0 0 0 0 -3.7800 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6200 0.2400 0.0000 C 0 0 0 0 0 0 -4.6200 1.2100 0.0000 C 0 0 0 0 0 0 -3.7800 1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 18 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 17 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (2003) R346578 > (2003) C17H14N2O3 > (2003) 294.309844970703 > (2003) > (2003) 26 > (2003) C > (2003) 2 > (2003) MyriaScreenII > (2003) http://myriascreen.com/ > (2003) c12c(C(N(C2=O)CCC(Nc2ccccc2)=O)=O)cccc1 > (2003) 3-(1,3-dioxobenzo[c]azolin-2-yl)-N-phenylpropanamide > (2003) 5 > (2003) 4 > (2003) 2 > (2003) -3.57850813865662 > (2003) 0.976362287998199 > (2003) 3 > (2003) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.2700 1.9500 0.0000 C 0 0 0 0 0 0 -1.2600 0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 N 0 0 0 0 0 0 0.4200 0.9700 0.0000 C 0 0 0 0 0 0 0.4200 1.9500 0.0000 C 0 0 0 0 0 0 1.2600 2.4300 0.0000 C 0 0 0 0 0 0 2.1000 1.9500 0.0000 C 0 0 0 0 0 0 2.1000 0.9700 0.0000 C 0 0 0 0 0 0 1.2600 0.4900 0.0000 C 0 0 0 0 0 0 2.9400 2.4300 0.0000 Br 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 1.2600 -0.4900 0.0000 C 0 0 0 0 0 0 2.1100 -0.9700 0.0000 N 0 0 0 0 0 0 2.9500 -0.4900 0.0000 C 0 0 0 0 0 0 3.7900 -0.9700 0.0000 C 0 0 0 0 0 0 2.1100 -1.9500 0.0000 C 0 0 0 0 0 0 2.9500 -2.4300 0.0000 C 0 0 0 0 0 0 0.4200 -1.9500 0.0000 O 0 0 0 0 0 0 -2.1100 0.4900 0.0000 C 0 0 0 0 0 0 -2.9500 0.9700 0.0000 C 0 0 0 0 0 0 -2.9500 1.9500 0.0000 C 0 0 0 0 0 0 -2.1100 2.4300 0.0000 C 0 0 0 0 0 0 -3.7900 2.4300 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 11 12 1 0 12 13 1 0 12 19 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 24 1 0 M END > (2004) R349186 > (2004) C19H22Br2N2O > (2004) 454.204559326172 > (2004) > (2004) 26 > (2004) D > (2004) 2 > (2004) MyriaScreenII > (2004) http://myriascreen.com/ > (2004) c12c(n(c3c2cc(cc3)Br)CC(CN(CC)CC)O)ccc(c1)Br > (2004) 1-(3,6-dibromocarbazol-9-yl)-3-(diethylamino)propan-2-ol > (2004) 3 > (2004) 3 > (2004) 5 > (2004) -5.69066762924194 > (2004) 6.41166400909424 > (2004) 1 > (2004) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -3.3700 -0.7300 0.0000 N 0 0 0 0 0 0 -3.3700 -1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 -2.1900 0.0000 N 0 0 0 0 0 0 -1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 -2.1900 0.0000 N 0 0 0 0 0 0 0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 0.8400 -3.1600 0.0000 C 0 0 0 0 0 0 1.6800 -3.6500 0.0000 C 0 0 0 0 0 0 2.5300 -3.1600 0.0000 C 0 0 0 0 0 0 2.5300 -2.1900 0.0000 C 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 3.3700 -3.6500 0.0000 Cl 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 2.1900 0.0000 C 0 0 0 0 0 0 -0.8400 2.6700 0.0000 C 0 0 0 0 0 0 -1.6800 2.1900 0.0000 C 0 0 0 0 0 0 -1.6800 1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 3.6500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 17 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (2005) R349585 > (2005) C17H12Cl2N4 > (2005) 343.214630126953 > (2005) > (2005) 26 > (2005) E > (2005) 2 > (2005) MyriaScreenII > (2005) http://myriascreen.com/ > (2005) n1cnc2n1C(C=C(N2)c1ccc(cc1)Cl)c1ccc(cc1)Cl > (2005) 5,7-bis(4-chlorophenyl)-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidine > (2005) 4 > (2005) 4 > (2005) 0 > (2005) -4.92037868499756 > (2005) 4.96713972091675 > (2005) 0 > (2005) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -2.5300 -0.7300 0.0000 N 0 0 0 0 0 0 -2.5300 -1.7100 0.0000 C 0 0 0 0 0 0 -1.6900 -2.1900 0.0000 N 0 0 0 0 0 0 -0.8400 -1.7100 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 N 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.8400 -1.7100 0.0000 C 0 0 0 0 0 0 0.0000 -2.1900 0.0000 N 0 0 0 0 0 0 1.6900 -2.1900 0.0000 C 0 0 0 0 0 0 1.6900 -3.1700 0.0000 C 0 0 0 0 0 0 2.5300 -3.6500 0.0000 C 0 0 0 0 0 0 3.3800 -3.1700 0.0000 C 0 0 0 0 0 0 3.3800 -2.1900 0.0000 C 0 0 0 0 0 0 2.5300 -1.7100 0.0000 C 0 0 0 0 0 0 4.2200 -3.6500 0.0000 Br 0 0 0 0 0 0 0.0000 0.7300 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 C 0 0 0 0 0 0 0.8400 2.1900 0.0000 C 0 0 0 0 0 0 0.0000 2.6800 0.0000 C 0 0 0 0 0 0 -0.8400 2.1900 0.0000 C 0 0 0 0 0 0 -0.8400 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 3.6500 0.0000 Br 0 0 0 0 0 0 -3.3800 -2.1900 0.0000 S 0 0 0 0 0 0 -4.2200 -1.7100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 24 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 17 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 24 25 1 0 M END > (2006) R349607 > (2006) C18H14Br2N4S > (2006) 478.210113525391 > (2006) > (2006) 26 > (2006) F > (2006) 2 > (2006) MyriaScreenII > (2006) http://myriascreen.com/ > (2006) n1c(nc2n1C(C=C(N2)c1ccc(cc1)Br)c1ccc(cc1)Br)SC > (2006) 5,7-bis(4-bromophenyl)-2-methylthio-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimi dine > (2006) 4 > (2006) 4 > (2006) 1 > (2006) -5.42369651794434 > (2006) 5.7927713394165 > (2006) 0 > (2006) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -1.6700 0.5800 0.0000 C 0 0 0 0 0 0 -1.3500 -0.3100 0.0000 N 0 0 0 0 0 0 -1.9600 -1.0400 0.0000 C 0 0 0 0 0 0 -2.8900 -0.8700 0.0000 C 0 0 0 0 0 0 -3.5000 -1.5900 0.0000 C 0 0 0 0 0 0 -3.1800 -2.4900 0.0000 C 0 0 0 0 0 0 -2.2400 -2.6500 0.0000 C 0 0 0 0 0 0 -1.6300 -1.9200 0.0000 C 0 0 0 0 0 0 -3.7900 -3.2100 0.0000 Cl 0 0 0 0 0 0 -0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 0.4100 -0.9500 0.0000 C 0 0 0 0 0 0 0.4100 -1.9000 0.0000 C 0 0 0 0 0 0 1.2300 -2.3700 0.0000 N 0 0 0 0 0 0 1.2300 -3.3200 0.0000 C 0 0 0 0 0 0 2.0500 -3.8000 0.0000 C 0 0 0 0 0 0 2.8800 -2.3700 0.0000 C 0 0 0 0 0 0 2.0500 -1.9000 0.0000 C 0 0 0 0 0 0 1.2300 -0.4700 0.0000 O 0 0 0 0 0 0 -1.0600 1.3100 0.0000 C 0 0 0 0 0 0 -1.3800 2.2000 0.0000 C 0 0 0 0 0 0 -2.3200 2.3700 0.0000 C 0 0 0 0 0 0 -2.9300 1.6400 0.0000 C 0 0 0 0 0 0 -2.6400 3.2600 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 11 12 1 0 12 13 1 0 12 19 1 0 13 14 1 0 14 15 1 0 14 18 1 0 15 16 1 0 16 17 1 0 17 18 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 24 1 0 M END > (2007) R350079 > (2007) C19H20Cl2N2O > (2007) 363.286071777344 > (2007) > (2007) 26 > (2007) G > (2007) 2 > (2007) MyriaScreenII > (2007) http://myriascreen.com/ > (2007) c12c(n(c3c2cc(cc3)Cl)CC(CN2CCCC2)O)ccc(c1)Cl > (2007) 1-(3,6-dichlorocarbazol-9-yl)-3-pyrrolidinylpropan-2-ol > (2007) 3 > (2007) 4 > (2007) 3 > (2007) -5.45264673233032 > (2007) 5.91365146636963 > (2007) 1 > (2007) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.6800 1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.7300 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 0.8400 2.1900 0.0000 C 0 0 0 0 0 0 1.6900 1.7000 0.0000 C 0 0 0 0 0 0 1.6900 0.7300 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 2.5200 2.1900 0.0000 Br 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 N 0 0 0 0 0 0 2.5300 -0.7300 0.0000 C 0 0 0 0 0 0 3.3700 -1.2100 0.0000 C 0 0 0 0 0 0 4.2100 -0.7300 0.0000 O 0 0 0 0 0 0 0.0000 -2.1900 0.0000 O 0 0 0 0 0 0 -2.5200 0.2400 0.0000 C 0 0 0 0 0 0 -3.3700 0.7300 0.0000 C 0 0 0 0 0 0 -3.3700 1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 2.1900 0.0000 C 0 0 0 0 0 0 -4.2100 2.1900 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 11 12 1 0 12 13 1 0 12 18 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 M END > (2008) R350133 > (2008) C17H18Br2N2O2 > (2008) 442.150207519531 > (2008) > (2008) 26 > (2008) H > (2008) 2 > (2008) MyriaScreenII > (2008) http://myriascreen.com/ > (2008) c12c(n(c3c2cc(cc3)Br)CC(CNCCO)O)ccc(c1)Br > (2008) 1-(3,6-dibromocarbazol-9-yl)-3-[(2-hydroxyethyl)amino]propan-2-ol > (2008) 4 > (2008) 4 > (2008) 7 > (2008) -4.72353982925415 > (2008) 4.05529403686523 > (2008) 2 > (2008) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2500 -1.6900 0.0000 S 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2500 -0.2400 0.0000 N 0 0 0 0 0 0 2.0900 0.2400 0.0000 C 0 0 0 0 0 0 2.9200 -0.2400 0.0000 C 0 0 0 0 0 0 3.7600 0.2400 0.0000 C 0 0 0 0 0 0 3.7600 1.2100 0.0000 C 0 0 0 0 0 0 2.9200 1.6900 0.0000 C 0 0 0 0 0 0 2.0900 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 -1.6900 0.0000 O 0 0 0 0 0 0 -2.9200 -1.6900 0.0000 C 0 0 0 0 0 0 -3.7600 -1.2100 0.0000 C 0 0 0 0 0 0 -3.7600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9200 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (2009) R351067 > (2009) C14H18N2OS > (2009) 262.375793457031 > (2009) > (2009) 26 > (2009) A > (2009) 3 > (2009) MyriaScreenII > (2009) http://myriascreen.com/ > (2009) c12c(sc(n2CNC2CCCCC2)=O)cccc1 > (2009) 3-[(cyclohexylamino)methyl]-3-hydrobenzothiazol-2-one > (2009) 3 > (2009) 4 > (2009) 3 > (2009) -4.26507568359375 > (2009) 3.72884511947632 > (2009) 1 > (2009) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 S 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.8300 -0.9600 0.0000 O 0 0 0 0 0 0 1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 2.5000 -0.9600 0.0000 C 0 0 0 0 0 0 3.3300 -0.4800 0.0000 C 0 0 0 0 0 0 3.3300 0.4800 0.0000 C 0 0 0 0 0 0 2.5000 0.9600 0.0000 C 0 0 0 0 0 0 1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 -0.9600 0.0000 C 0 0 0 0 0 0 -3.3300 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3300 0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 0.9600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (2010) R351245 > (2010) C13H9NOS > (2010) 227.286605834961 > (2010) > (2010) 26 > (2010) B > (2010) 3 > (2010) MyriaScreenII > (2010) http://myriascreen.com/ > (2010) c12c(sc(n2)Oc2ccccc2)cccc1 > (2010) 2-phenoxybenzothiazole > (2010) 2 > (2010) 4 > (2010) 1 > (2010) -4.26052093505859 > (2010) 3.93249201774597 > (2010) 1 > (2010) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 1.2500 0.0000 0.0000 C 0 0 0 0 0 0 2.0800 -0.4800 0.0000 S 0 0 0 0 0 0 2.9100 0.0000 0.0000 C 0 0 0 0 0 0 2.9100 0.9600 0.0000 N 0 0 0 0 0 0 3.7500 -0.4800 0.0000 S 0 0 0 0 0 0 4.5800 0.0000 0.0000 C 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.9600 0.0000 C 0 0 0 0 0 0 0.4200 1.4400 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 N 0 0 0 0 0 0 -2.0800 0.0000 0.0000 O 0 0 0 0 0 0 -2.9100 -0.4800 0.0000 C 0 0 0 0 0 0 -3.7400 0.0000 0.0000 C 0 0 0 0 0 0 -4.5800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9100 -1.4400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 2 0 15 16 1 0 M END > (2011) R353019 > (2011) C11H12N2O2S2 > (2011) 268.360565185547 > (2011) > (2011) 26 > (2011) C > (2011) 3 > (2011) MyriaScreenII > (2011) http://myriascreen.com/ > (2011) c12c(sc(n2)SC)cc(cc1)NOC(CC)=O > (2011) (2-methylthiobenzothiazol-6-yl)amino propanoate > (2011) 4 > (2011) 4 > (2011) 4 > (2011) -3.90581822395325 > (2011) 2.6385862827301 > (2011) 2 > (2011) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 S 0 0 0 0 0 0 0.4300 0.0000 0.0000 N 0 0 0 0 0 0 1.3000 -0.5000 0.0000 O 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 0.5000 0.0000 O 0 0 0 0 0 0 -3.9000 1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 13 2 0 7 14 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 M END > (2012) R354139 > (2012) C10H13NO3S > (2012) 227.284164428711 > (2012) > (2012) 26 > (2012) D > (2012) 3 > (2012) MyriaScreenII > (2012) http://myriascreen.com/ > (2012) c1(ccc(cc1)S(NOCC=C)(=O)=O)C > (2012) [(4-methylphenyl)sulfonyl]prop-2-enyloxyamine > (2012) 4 > (2012) 4 > (2012) 3 > (2012) -3.64587450027466 > (2012) 2.39790821075439 > (2012) 3 > (2012) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 2.0000 0.0000 N 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (2013) R355593 > (2013) C18H22N2 > (2013) 266.386169433594 > (2013) > (2013) 26 > (2013) E > (2013) 3 > (2013) MyriaScreenII > (2013) http://myriascreen.com/ > (2013) C1CCCCC1(c1ccc(cc1)N)c1ccc(cc1)N > (2013) 4-[(4-aminophenyl)cyclohexyl]phenylamine > (2013) 2 > (2013) 4 > (2013) 0 > (2013) -4.76548099517822 > (2013) 5.32447242736816 > (2013) 0 > (2013) 4 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.8500 -0.9800 0.0000 S 0 0 0 0 0 0 1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 1.6900 0.4900 0.0000 N 0 0 0 0 0 0 2.5400 -0.9800 0.0000 S 0 0 0 0 0 0 3.3900 -0.4900 0.0000 C 0 0 0 0 0 0 4.2300 -0.9800 0.0000 N 0 0 0 0 0 0 5.0800 -0.4900 0.0000 C 0 0 0 0 0 0 5.9300 -0.9800 0.0000 C 0 0 0 0 0 0 6.7700 -0.4900 0.0000 C 0 0 0 0 0 0 6.7700 0.4900 0.0000 C 0 0 0 0 0 0 5.9300 0.9800 0.0000 C 0 0 0 0 0 0 5.0800 0.4900 0.0000 C 0 0 0 0 0 0 3.3900 0.4900 0.0000 O 0 0 0 0 0 0 -0.8500 -0.9800 0.0000 C 0 0 0 0 0 0 -1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 0.9800 0.0000 C 0 0 0 0 0 0 -2.5400 -0.9800 0.0000 N 0 0 0 0 0 0 -3.3900 -0.4900 0.0000 C 0 0 0 0 0 0 -4.2300 -0.9800 0.0000 N 0 0 0 0 0 0 -5.0800 -0.4900 0.0000 C 0 0 0 0 0 0 -5.0800 0.4900 0.0000 C 0 0 0 0 0 0 -5.9300 0.9800 0.0000 C 0 0 0 0 0 0 -6.7700 0.4900 0.0000 C 0 0 0 0 0 0 -6.7700 -0.4900 0.0000 C 0 0 0 0 0 0 -5.9300 -0.9800 0.0000 C 0 0 0 0 0 0 -3.3900 0.4900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 15 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 21 22 1 0 21 29 2 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (2014) R355941 > (2014) C21H16N4O2S2 > (2014) 420.515808105469 > (2014) > (2014) 26 > (2014) F > (2014) 3 > (2014) MyriaScreenII > (2014) http://myriascreen.com/ > (2014) c12c(sc(n2)SC(Nc2ccccc2)=O)cc(cc1)NC(Nc1ccccc1)=O > (2014) N-phenyl{6-[(phenylamino)carbonylamino]benzothiazol-2-ylthio}carboxamide > (2014) 6 > (2014) 4 > (2014) 2 > (2014) -5.34092664718628 > (2014) 5.32835292816162 > (2014) 2 > (2014) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -1.6300 0.7100 0.0000 C 0 0 0 0 0 0 -2.4500 0.2300 0.0000 C 0 0 0 0 0 0 -2.4500 -0.7100 0.0000 S 0 0 0 0 0 0 -1.6300 -1.1800 0.0000 C 0 0 0 0 0 0 -0.8200 -0.7100 0.0000 N 0 0 0 0 0 0 0.0000 -1.1800 0.0000 C 0 0 0 0 0 0 0.8200 -0.7100 0.0000 N 0 0 0 0 0 0 1.6300 -1.1800 0.0000 C 0 0 0 0 0 0 2.4500 -0.7000 0.0000 S 0 0 0 0 0 0 2.4500 0.2400 0.0000 C 0 0 0 0 0 0 1.6300 0.7100 0.0000 C 0 0 0 0 0 0 1.6300 1.6500 0.0000 C 0 0 0 0 0 0 2.4500 2.1200 0.0000 C 0 0 0 0 0 0 3.2700 1.6500 0.0000 C 0 0 0 0 0 0 3.2600 0.7100 0.0000 C 0 0 0 0 0 0 1.6300 -2.1200 0.0000 O 0 0 0 0 0 0 -1.6300 -2.1200 0.0000 O 0 0 0 0 0 0 -3.2700 0.7000 0.0000 C 0 0 0 0 0 0 -3.2700 1.6500 0.0000 C 0 0 0 0 0 0 -2.4500 2.1200 0.0000 C 0 0 0 0 0 0 -1.6300 1.6500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 1 0 4 17 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (2015) R361143 > (2015) C15H10N2O2S2 > (2015) 314.388671875 > (2015) > (2015) 26 > (2015) G > (2015) 3 > (2015) MyriaScreenII > (2015) http://myriascreen.com/ > (2015) c12c(sc(n2Cn2c(sc3c2cccc3)=O)=O)cccc1 > (2015) 3-[(2-oxo-3-hydrobenzothiazol-3-yl)methyl]-3-hydrobenzothiazol-2-one > (2015) 4 > (2015) 4 > (2015) 2 > (2015) -4.48111820220947 > (2015) 3.60694074630737 > (2015) 2 > (2015) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 N 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 O 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 N 0 0 0 0 0 0 0.4300 1.2500 0.0000 O 0 0 0 0 0 0 0.4300 -1.7500 0.0000 O 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 16 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 3 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (2016) R362476 > (2016) C17H11N3O3 > (2016) 305.292755126953 > (2016) > (2016) 26 > (2016) H > (2016) 3 > (2016) MyriaScreenII > (2016) http://myriascreen.com/ > (2016) c12c([nH]c(c(c1O)C(Nc1c(cccc1)C#N)=O)=O)cccc2 > (2016) N-(2-cyanophenyl)(4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide > (2016) 6 > (2016) 4 > (2016) 2 > (2016) -3.79901337623596 > (2016) 2.31542015075684 > (2016) 3 > (2016) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.4900 0.0400 0.0000 C 0 0 0 0 0 0 -2.4900 -0.9600 0.0000 C 0 0 0 0 0 0 -1.6300 -1.4600 0.0000 N 0 0 0 0 0 0 -0.7600 -0.9600 0.0000 C 0 0 0 0 0 0 -0.7600 0.0400 0.0000 C 0 0 0 0 0 0 -1.6300 0.5400 0.0000 C 0 0 0 0 0 0 -1.6300 1.5400 0.0000 O 0 0 0 0 0 0 0.1000 0.5400 0.0000 C 0 0 0 0 0 0 0.9700 0.0400 0.0000 N 0 0 0 0 0 0 1.8400 0.5400 0.0000 C 0 0 0 0 0 0 2.6300 -0.0700 0.0000 C 0 0 0 0 0 0 3.6200 0.0700 0.0000 C 0 0 0 0 0 0 4.2300 0.8700 0.0000 C 0 0 0 0 0 0 4.0900 1.8600 0.0000 C 0 0 0 0 0 0 3.2900 2.4600 0.0000 C 0 0 0 0 0 0 2.3000 2.3200 0.0000 C 0 0 0 0 0 0 1.7000 1.5300 0.0000 C 0 0 0 0 0 0 0.1000 1.5400 0.0000 O 0 0 0 0 0 0 0.1000 -1.4600 0.0000 O 0 0 0 0 0 0 -1.6300 -2.4600 0.0000 C 0 0 0 0 0 0 -3.3600 -1.4600 0.0000 C 0 0 0 0 0 0 -4.2300 -0.9600 0.0000 C 0 0 0 0 0 0 -4.2300 0.0400 0.0000 C 0 0 0 0 0 0 -3.3600 0.5400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 10 17 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (2017) R362638 > (2017) C19H24N2O3 > (2017) 328.411254882813 > (2017) > (2017) 26 > (2017) A > (2017) 4 > (2017) MyriaScreenII > (2017) http://myriascreen.com/ > (2017) c12c(n(c(c(c1O)C(NC1CCCCCCC1)=O)=O)C)cccc2 > (2017) N-cyclooctyl(4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))carboxamide > (2017) 5 > (2017) 4 > (2017) 3 > (2017) -4.93512344360352 > (2017) 5.01348161697388 > (2017) 3 > (2017) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 N 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 O 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 2.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 N 0 0 0 0 0 0 0.4300 1.7500 0.0000 O 0 0 0 0 0 0 0.4300 -1.2500 0.0000 O 0 0 0 0 0 0 -1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 16 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 3 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (2018) R362646 > (2018) C18H13N3O3 > (2018) 319.319641113281 > (2018) > (2018) 26 > (2018) B > (2018) 4 > (2018) MyriaScreenII > (2018) http://myriascreen.com/ > (2018) c12c(n(c(c(c1O)C(Nc1c(cccc1)C#N)=O)=O)C)cccc2 > (2018) N-(2-cyanophenyl)(4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))carboxamide > (2018) 6 > (2018) 4 > (2018) 2 > (2018) -4.14273023605347 > (2018) 2.77031636238098 > (2018) 3 > (2018) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.5200 0.4900 0.0000 C 0 0 0 0 0 0 -2.5200 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 N 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 1.9400 0.0000 O 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 N 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 2.5200 0.4900 0.0000 S 0 0 0 0 0 0 3.3700 0.9700 0.0000 C 0 0 0 0 0 0 3.3700 1.9400 0.0000 C 0 0 0 0 0 0 1.6800 1.9400 0.0000 N 0 0 0 0 0 0 4.2100 2.4300 0.0000 C 0 0 0 0 0 0 0.0000 1.9400 0.0000 O 0 0 0 0 0 0 0.0000 -0.9700 0.0000 O 0 0 0 0 0 0 -1.6800 -1.9400 0.0000 C 0 0 0 0 0 0 -0.8400 -2.4300 0.0000 C 0 0 0 0 0 0 -3.3700 -0.9700 0.0000 C 0 0 0 0 0 0 -4.2100 -0.4900 0.0000 C 0 0 0 0 0 0 -4.2100 0.4900 0.0000 C 0 0 0 0 0 0 -3.3700 0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 17 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 18 19 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (2019) R362808 > (2019) C16H15N3O3S > (2019) 329.379516601563 > (2019) > (2019) 26 > (2019) C > (2019) 4 > (2019) MyriaScreenII > (2019) http://myriascreen.com/ > (2019) c12c(n(c(c(c1O)C(Nc1scc(n1)C)=O)=O)CC)cccc2 > (2019) (1-ethyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-(4-methyl(1,3-thiazol-2-yl))carbo xamide > (2019) 6 > (2019) 4 > (2019) 3 > (2019) -4.23035001754761 > (2019) 2.90418648719788 > (2019) 3 > (2019) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.5200 0.7300 0.0000 C 0 0 0 0 0 0 -2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 2.1900 0.0000 O 0 0 0 0 0 0 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 N 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 2.5200 0.7300 0.0000 S 0 0 0 0 0 0 3.3700 1.2100 0.0000 C 0 0 0 0 0 0 3.3700 2.1900 0.0000 C 0 0 0 0 0 0 1.6800 2.1900 0.0000 N 0 0 0 0 0 0 4.2100 0.7300 0.0000 C 0 0 0 0 0 0 0.0000 2.1900 0.0000 O 0 0 0 0 0 0 0.0000 -0.7300 0.0000 O 0 0 0 0 0 0 -1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 -3.3700 -0.7300 0.0000 C 0 0 0 0 0 0 -4.2100 -0.2400 0.0000 C 0 0 0 0 0 0 -4.2100 0.7300 0.0000 C 0 0 0 0 0 0 -3.3700 1.2100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 17 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 18 19 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (2020) R362816 > (2020) C16H15N3O3S > (2020) 329.379516601563 > (2020) > (2020) 26 > (2020) D > (2020) 4 > (2020) MyriaScreenII > (2020) http://myriascreen.com/ > (2020) c12c(n(c(c(c1O)C(Nc1sc(cn1)C)=O)=O)CC)cccc2 > (2020) (1-ethyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-(5-methyl(1,3-thiazol-2-yl))carbo xamide > (2020) 6 > (2020) 4 > (2020) 3 > (2020) -4.24371194839478 > (2020) 2.95129871368408 > (2020) 3 > (2020) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.5300 0.7300 0.0000 C 0 0 0 0 0 0 -2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 -0.7300 0.0000 N 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 -1.6900 1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 2.1900 0.0000 O 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 N 0 0 0 0 0 0 1.6900 1.2200 0.0000 C 0 0 0 0 0 0 2.5300 0.7300 0.0000 S 0 0 0 0 0 0 3.3700 1.2200 0.0000 C 0 0 0 0 0 0 3.3700 2.1900 0.0000 C 0 0 0 0 0 0 1.6900 2.1900 0.0000 N 0 0 0 0 0 0 4.2200 0.7300 0.0000 C 0 0 0 0 0 0 0.0000 2.1900 0.0000 O 0 0 0 0 0 0 0.0000 -0.7300 0.0000 O 0 0 0 0 0 0 -1.6900 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 -3.3700 -0.7300 0.0000 C 0 0 0 0 0 0 -4.2200 -0.2400 0.0000 C 0 0 0 0 0 0 -4.2200 0.7300 0.0000 C 0 0 0 0 0 0 -3.3700 1.2200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 17 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 18 19 1 0 19 20 1 0 20 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (2021) R363146 > (2021) C18H19N3O3S > (2021) 357.433288574219 > (2021) > (2021) 26 > (2021) E > (2021) 4 > (2021) MyriaScreenII > (2021) http://myriascreen.com/ > (2021) c12c(n(c(c(c1O)C(Nc1sc(cn1)C)=O)=O)CCCC)cccc2 > (2021) (1-butyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-(5-methyl(1,3-thiazol-2-yl))carbo xamide > (2021) 6 > (2021) 4 > (2021) 5 > (2021) -4.70564985275269 > (2021) 3.94538927078247 > (2021) 3 > (2021) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -2.1600 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.4900 0.0000 C 0 0 0 0 0 0 3.9000 -0.9900 0.0000 N 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 16 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 3 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (2022) R363170 > (2022) C22H21N3O3 > (2022) 375.427154541016 > (2022) > (2022) 26 > (2022) F > (2022) 4 > (2022) MyriaScreenII > (2022) http://myriascreen.com/ > (2022) c12c(n(c(c(c1O)C(Nc1c(cccc1)C#N)=O)=O)CCCCC)cccc2 > (2022) N-(2-cyanophenyl)(4-hydroxy-2-oxo-1-pentyl(3-hydroquinolyl))carboxamide > (2022) 6 > (2022) 4 > (2022) 6 > (2022) -5.06633615493774 > (2022) 4.75822591781616 > (2022) 3 > (2022) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.5300 0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 -0.9700 0.0000 N 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 0.9700 0.0000 C 0 0 0 0 0 0 -1.6900 1.9500 0.0000 O 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 N 0 0 0 0 0 0 1.6900 0.9700 0.0000 C 0 0 0 0 0 0 2.5300 0.4900 0.0000 S 0 0 0 0 0 0 3.3800 0.9700 0.0000 C 0 0 0 0 0 0 3.3800 1.9500 0.0000 C 0 0 0 0 0 0 1.6900 1.9500 0.0000 N 0 0 0 0 0 0 4.2200 2.4400 0.0000 C 0 0 0 0 0 0 0.0000 1.9500 0.0000 O 0 0 0 0 0 0 0.0000 -0.9700 0.0000 O 0 0 0 0 0 0 -1.6900 -1.9500 0.0000 C 0 0 0 0 0 0 -0.8400 -2.4400 0.0000 C 0 0 0 0 0 0 0.0000 -1.9500 0.0000 C 0 0 0 0 0 0 0.8400 -2.4400 0.0000 C 0 0 0 0 0 0 1.6900 -1.9500 0.0000 C 0 0 0 0 0 0 -3.3800 -0.9700 0.0000 C 0 0 0 0 0 0 -4.2200 -0.4900 0.0000 C 0 0 0 0 0 0 -4.2200 0.4900 0.0000 C 0 0 0 0 0 0 -3.3800 0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 17 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (2023) R363235 > (2023) C19H21N3O3S > (2023) 371.460174560547 > (2023) > (2023) 26 > (2023) G > (2023) 4 > (2023) MyriaScreenII > (2023) http://myriascreen.com/ > (2023) c12c(n(c(c(c1O)C(Nc1scc(n1)C)=O)=O)CCCCC)cccc2 > (2023) (4-hydroxy-2-oxo-1-pentyl(3-hydroquinolyl))-N-(4-methyl(1,3-thiazol-2-yl))carb oxamide > (2023) 6 > (2023) 4 > (2023) 6 > (2023) -4.92331027984619 > (2023) 4.39537525177002 > (2023) 3 > (2023) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.5300 0.7300 0.0000 C 0 0 0 0 0 0 -2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 -0.7300 0.0000 N 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 -1.6900 1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 2.1900 0.0000 O 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 N 0 0 0 0 0 0 1.6900 1.2200 0.0000 C 0 0 0 0 0 0 2.5300 0.7300 0.0000 S 0 0 0 0 0 0 3.3700 1.2200 0.0000 C 0 0 0 0 0 0 3.3700 2.1900 0.0000 C 0 0 0 0 0 0 1.6900 2.1900 0.0000 N 0 0 0 0 0 0 4.2100 0.7300 0.0000 C 0 0 0 0 0 0 0.0000 2.1900 0.0000 O 0 0 0 0 0 0 0.0000 -0.7300 0.0000 O 0 0 0 0 0 0 -1.6900 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 -3.3700 -0.7300 0.0000 C 0 0 0 0 0 0 -4.2100 -0.2400 0.0000 C 0 0 0 0 0 0 -4.2100 0.7300 0.0000 C 0 0 0 0 0 0 -3.3700 1.2200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 17 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 18 19 1 0 19 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (2024) R363367 > (2024) C17H17N3O3S > (2024) 343.406402587891 > (2024) > (2024) 26 > (2024) H > (2024) 4 > (2024) MyriaScreenII > (2024) http://myriascreen.com/ > (2024) c12c(n(c(c(c1O)C(Nc1sc(cn1)C)=O)=O)CCC)cccc2 > (2024) (4-hydroxy-2-oxo-1-propyl(3-hydroquinolyl))-N-(5-methyl(1,3-thiazol-2-yl))carb oxamide > (2024) 6 > (2024) 4 > (2024) 4 > (2024) -4.47464609146118 > (2024) 3.44830918312073 > (2024) 3 > (2024) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 N 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 2.2500 0.0000 O 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 N 0 0 0 0 0 0 1.7300 1.2500 0.0000 N 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 3.4700 1.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 O 0 0 0 0 0 0 0.0000 2.2500 0.0000 O 0 0 0 0 0 0 0.0000 -0.7500 0.0000 O 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 16 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 15 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 2 0 12 13 1 0 17 18 1 0 18 19 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (2025) R363413 > (2025) C16H19N3O4 > (2025) 317.344665527344 > (2025) > (2025) 26 > (2025) A > (2025) 5 > (2025) MyriaScreenII > (2025) http://myriascreen.com/ > (2025) c12c(n(c(c(c1O)C(NNC(CC)=O)=O)=O)CCC)cccc2 > (2025) N-[(4-hydroxy-2-oxo-1-propyl-3-hydroquinolyl)carbonylamino]propanamide > (2025) 7 > (2025) 4 > (2025) 6 > (2025) -3.37820339202881 > (2025) 0.651846170425415 > (2025) 4 > (2025) 3 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -3.8100 -0.2400 0.0000 C 0 0 0 0 0 0 -3.8100 -1.2100 0.0000 C 0 0 0 0 0 0 -2.9700 -1.7000 0.0000 N 0 0 0 0 0 0 -2.1200 -1.2100 0.0000 C 0 0 0 0 0 0 -2.1200 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9700 0.2500 0.0000 C 0 0 0 0 0 0 -2.9700 1.2300 0.0000 O 0 0 0 0 0 0 -1.2700 0.2500 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.2500 0.0000 C 0 0 0 0 0 0 1.2700 -0.2400 0.0000 S 0 0 0 0 0 0 2.1200 0.2500 0.0000 C 0 0 0 0 0 0 2.1200 1.2200 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 N 0 0 0 0 0 0 2.9700 1.7100 0.0000 C 0 0 0 0 0 0 3.8100 1.2200 0.0000 C 0 0 0 0 0 0 4.6600 1.7100 0.0000 C 0 0 0 0 0 0 4.6600 2.6900 0.0000 C 0 0 0 0 0 0 3.8100 3.1800 0.0000 C 0 0 0 0 0 0 2.9700 2.6900 0.0000 C 0 0 0 0 0 0 5.5100 3.1800 0.0000 Cl 0 0 0 0 0 0 -1.2700 1.2200 0.0000 O 0 0 0 0 0 0 -1.2700 -1.7000 0.0000 O 0 0 0 0 0 0 -2.9700 -2.6900 0.0000 C 0 0 0 0 0 0 -2.1200 -3.1800 0.0000 C 0 0 0 0 0 0 -1.2700 -2.6900 0.0000 C 0 0 0 0 0 0 -4.6600 -1.7000 0.0000 C 0 0 0 0 0 0 -5.5100 -1.2100 0.0000 C 0 0 0 0 0 0 -5.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6600 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 30 1 0 2 3 1 0 2 27 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 23 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 22 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 24 25 1 0 25 26 2 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (2026) R364053 > (2026) C22H16ClN3O3S > (2026) 437.906158447266 > (2026) > (2026) 26 > (2026) B > (2026) 5 > (2026) MyriaScreenII > (2026) http://myriascreen.com/ > (2026) c12c(n(c(c(c1O)C(Nc1scc(n1)c1ccc(cc1)Cl)=O)=O)CC=C)cccc2 > (2026) N-[4-(4-chlorophenyl)(1,3-thiazol-2-yl)](4-hydroxy-2-oxo-1-prop-2-enyl(3-hydro quinolyl))carboxamide > (2026) 6 > (2026) 4 > (2026) 4 > (2026) -5.45734357833862 > (2026) 5.35856151580811 > (2026) 3 > (2026) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -2.9400 1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 O 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 N 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 2.1000 0.2400 0.0000 C 0 0 0 0 0 0 3.7900 0.2400 0.0000 O 0 0 0 0 0 0 4.6300 -0.2400 0.0000 C 0 0 0 0 0 0 4.6300 -1.2100 0.0000 C 0 0 0 0 0 0 3.7900 -1.7000 0.0000 O 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 O 0 0 0 0 0 0 -3.7900 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6300 0.2400 0.0000 C 0 0 0 0 0 0 -4.6300 1.2100 0.0000 C 0 0 0 0 0 0 -3.7900 1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 18 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 17 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (2027) R364266 > (2027) C17H13NO4 > (2027) 295.294555664063 > (2027) > (2027) 26 > (2027) C > (2027) 5 > (2027) MyriaScreenII > (2027) http://myriascreen.com/ > (2027) c12c(oc(c2)C(Nc2ccc3c(c2)OCCO3)=O)cccc1 > (2027) N-(2H,3H-benzo[e]1,4-dioxan-6-yl)benzo[d]furan-2-ylcarboxamide > (2027) 5 > (2027) 4 > (2027) 1 > (2027) -4.19567346572876 > (2027) 3.27363705635071 > (2027) 4 > (2027) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.6800 1.9400 0.0000 C 0 0 0 0 0 0 -1.6800 0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 0.4800 0.0000 N 0 0 0 0 0 0 0.0000 0.9700 0.0000 N 0 0 0 0 0 0 0.0000 1.9400 0.0000 N 0 0 0 0 0 0 -0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 0.8400 -0.4800 0.0000 N 0 0 0 0 0 0 1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 1.6800 -1.9400 0.0000 C 0 0 0 0 0 0 2.5200 -2.4200 0.0000 C 0 0 0 0 0 0 3.3600 -1.9400 0.0000 C 0 0 0 0 0 0 3.3600 -0.9700 0.0000 C 0 0 0 0 0 0 2.5200 -0.4800 0.0000 C 0 0 0 0 0 0 2.5200 0.4800 0.0000 Cl 0 0 0 0 0 0 0.8400 -2.4200 0.0000 Cl 0 0 0 0 0 0 0.0000 -1.9400 0.0000 O 0 0 0 0 0 0 -2.5200 0.4800 0.0000 C 0 0 0 0 0 0 -3.3600 0.9700 0.0000 C 0 0 0 0 0 0 -3.3600 1.9400 0.0000 C 0 0 0 0 0 0 -2.5200 2.4200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 1 0 7 17 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (2028) R364827 > (2028) C14H10Cl2N4O > (2028) 321.165161132813 > (2028) > (2028) 26 > (2028) D > (2028) 5 > (2028) MyriaScreenII > (2028) http://myriascreen.com/ > (2028) c12c(n(nn2)CC(Nc2c(cccc2Cl)Cl)=O)cccc1 > (2028) 2-benzotriazolyl-N-(2,6-dichlorophenyl)acetamide > (2028) 5 > (2028) 4 > (2028) 2 > (2028) -4.26443767547607 > (2028) 3.31019186973572 > (2028) 1 > (2028) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.7000 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7000 -1.1900 0.0000 C 0 0 0 0 0 0 -2.8800 -1.6600 0.0000 S 0 0 0 0 0 0 -2.0500 -1.1900 0.0000 C 0 0 0 0 0 0 -2.0500 -0.2400 0.0000 N 0 0 0 0 0 0 -1.2300 0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 0.4100 0.2400 0.0000 O 0 0 0 0 0 0 1.2300 -0.2400 0.0000 N 0 0 0 0 0 0 2.0500 0.2400 0.0000 C 0 0 0 0 0 0 2.8800 -0.2400 0.0000 S 0 0 0 0 0 0 3.7000 0.2400 0.0000 C 0 0 0 0 0 0 3.7000 1.1900 0.0000 C 0 0 0 0 0 0 2.0500 1.1900 0.0000 N 0 0 0 0 0 0 4.5200 1.6600 0.0000 C 0 0 0 0 0 0 5.3400 1.1900 0.0000 C 0 0 0 0 0 0 5.3400 0.2400 0.0000 C 0 0 0 0 0 0 4.5200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -1.1900 0.0000 O 0 0 0 0 0 0 -1.2300 -1.6600 0.0000 O 0 0 0 0 0 0 -4.5200 -1.6600 0.0000 C 0 0 0 0 0 0 -5.3400 -1.1900 0.0000 C 0 0 0 0 0 0 -5.3400 -0.2400 0.0000 C 0 0 0 0 0 0 -4.5200 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 20 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 19 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (2029) R365653 > (2029) C16H11N3O3S2 > (2029) 357.413757324219 > (2029) > (2029) 26 > (2029) E > (2029) 5 > (2029) MyriaScreenII > (2029) http://myriascreen.com/ > (2029) c12c(sc(n2CC(ONc2sc3c(cccc3)n2)=O)=O)cccc1 > (2029) benzothiazol-2-ylamino 2-(2-oxo-3-hydrobenzothiazol-3-yl)acetate > (2029) 6 > (2029) 4 > (2029) 4 > (2029) -4.44302988052368 > (2029) 3.06257629394531 > (2029) 3 > (2029) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -2.0900 0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.9600 0.0000 N 0 0 0 0 0 0 1.2500 0.4800 0.0000 C 0 0 0 0 0 0 1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 2.0900 -0.9600 0.0000 C 0 0 0 0 0 0 2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 2.9200 0.4800 0.0000 C 0 0 0 0 0 0 2.0900 0.9600 0.0000 C 0 0 0 0 0 0 3.7600 -0.9600 0.0000 Br 0 0 0 0 0 0 0.4200 -0.9600 0.0000 O 0 0 0 0 0 0 -2.9200 -0.9600 0.0000 C 0 0 0 0 0 0 -3.7600 -0.4800 0.0000 C 0 0 0 0 0 0 -3.7600 0.4800 0.0000 C 0 0 0 0 0 0 -2.9200 0.9600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (2030) R365963 > (2030) C14H9BrN2O > (2030) 301.142333984375 > (2030) > (2030) 26 > (2030) F > (2030) 5 > (2030) MyriaScreenII > (2030) http://myriascreen.com/ > (2030) c1/2c(NC(C2=N\c2ccc(cc2)Br)=O)cccc1 > (2030) 3-[(4-bromophenyl)azamethylene]-1H-benzo[d]azolin-2-one > (2030) 3 > (2030) 4 > (2030) 0 > (2030) -3.98275113105774 > (2030) 3.10721707344055 > (2030) 1 > (2030) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.0700 -0.7200 0.0000 C 0 0 0 0 0 0 -2.0700 -1.6600 0.0000 C 0 0 0 0 0 0 -1.2300 -2.1400 0.0000 S 0 0 0 0 0 0 -0.4100 -1.6700 0.0000 C 0 0 0 0 0 0 -0.4100 -0.7100 0.0000 N 0 0 0 0 0 0 0.4100 -1.1900 0.0000 C 0 0 0 0 0 0 1.2400 -0.7100 0.0000 N 0 0 0 0 0 0 1.2400 0.2400 0.0000 C 0 0 0 0 0 0 1.5600 1.1300 0.0000 N 0 0 0 0 0 0 2.8300 2.2000 0.0000 C 0 0 0 0 0 0 2.2200 2.9200 0.0000 C 0 0 0 0 0 0 1.2800 2.7500 0.0000 S 0 0 0 0 0 0 0.9500 1.8600 0.0000 C 0 0 0 0 0 0 0.0100 1.7000 0.0000 O 0 0 0 0 0 0 2.5400 3.8100 0.0000 C 0 0 0 0 0 0 3.4800 3.9800 0.0000 C 0 0 0 0 0 0 4.0900 3.2600 0.0000 C 0 0 0 0 0 0 3.7600 2.3600 0.0000 C 0 0 0 0 0 0 2.0600 -1.1900 0.0000 C 0 0 0 0 0 0 2.8900 -0.7200 0.0000 C 0 0 0 0 0 0 3.7100 -1.1900 0.0000 C 0 0 0 0 0 0 0.0800 -1.9500 0.0000 O 0 0 0 0 0 0 -2.8900 -2.1400 0.0000 C 0 0 0 0 0 0 -3.7100 -1.6600 0.0000 C 0 0 0 0 0 0 -3.7100 -0.7200 0.0000 C 0 0 0 0 0 0 -2.8900 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 1 0 4 22 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 19 1 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 2 0 10 18 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 2 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 20 21 2 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (2031) R366269 > (2031) C19H17N3O2S2 > (2031) 383.494995117188 > (2031) > (2031) 26 > (2031) G > (2031) 5 > (2031) MyriaScreenII > (2031) http://myriascreen.com/ > (2031) c12c(sc(n2CN(Cn2c3c(sc2=O)cccc3)CC=C)=O)cccc1 > (2031) 3-({[(2-oxo(3-hydrobenzothiazol-3-yl))methyl]prop-2-enylamino}methyl)-3-hydrob enzothiazol-2-one > (2031) 5 > (2031) 4 > (2031) 5 > (2031) -5.07983064651489 > (2031) 4.27597141265869 > (2031) 2 > (2031) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.5200 0.0000 0.0000 C 0 0 0 0 0 0 -2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 -1.4500 0.0000 S 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8400 0.0000 0.0000 C 0 0 0 0 0 0 1.6800 0.4800 0.0000 O 0 0 0 0 0 0 2.5200 0.0000 0.0000 C 0 0 0 0 0 0 2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 3.3600 -1.4500 0.0000 C 0 0 0 0 0 0 4.2000 -0.9700 0.0000 C 0 0 0 0 0 0 4.2000 0.0000 0.0000 C 0 0 0 0 0 0 3.3600 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 1.4500 0.0000 O 0 0 0 0 0 0 0.0000 -1.4500 0.0000 N 0 0 0 0 0 0 -3.3600 -1.4500 0.0000 C 0 0 0 0 0 0 -4.2000 -0.9700 0.0000 C 0 0 0 0 0 0 -4.2000 0.0000 0.0000 C 0 0 0 0 0 0 -3.3600 0.4800 0.0000 C 0 0 0 0 0 0 -3.3600 1.4500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 6 7 1 0 6 15 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (2032) R366463 > (2032) C15H11ClN2O2S > (2032) 318.783325195313 > (2032) > (2032) 26 > (2032) H > (2032) 5 > (2032) MyriaScreenII > (2032) http://myriascreen.com/ > (2032) c12c(sc(n2C(COc2ccccc2)=O)=N)cccc1Cl > (2032) 1-(4-chloro-2-imino(3-hydrobenzothiazol-3-yl))-2-phenoxyethan-1-one > (2032) 4 > (2032) 4 > (2032) 2 > (2032) -3.971764087677 > (2032) 2.25525903701782 > (2032) 2 > (2032) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.9400 1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 0.2500 0.0000 C 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 S 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 N 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 S 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 2.1000 0.2400 0.0000 N 0 0 0 0 0 0 2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 3.7800 -1.7000 0.0000 C 0 0 0 0 0 0 4.6200 -1.2100 0.0000 C 0 0 0 0 0 0 4.6200 -0.2400 0.0000 C 0 0 0 0 0 0 3.7800 0.2400 0.0000 C 0 0 0 0 0 0 3.7800 1.2100 0.0000 N 0 0 0 0 0 0 1.2600 -1.2100 0.0000 O 0 0 0 0 0 0 -3.7800 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6200 0.2500 0.0000 C 0 0 0 0 0 0 -4.6200 1.2100 0.0000 C 0 0 0 0 0 0 -3.7800 1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (2033) R366749 > (2033) C15H13N3OS2 > (2033) 315.419830322266 > (2033) > (2033) 26 > (2033) A > (2033) 6 > (2033) MyriaScreenII > (2033) http://myriascreen.com/ > (2033) c12c(sc(n2)SCC(Nc2ccccc2N)=O)cccc1 > (2033) N-(2-aminophenyl)-2-benzothiazol-2-ylthioacetamide > (2033) 4 > (2033) 4 > (2033) 3 > (2033) -4.40501308441162 > (2033) 3.95501804351807 > (2033) 1 > (2033) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 0.8700 2.0600 0.0000 C 0 0 0 0 0 0 -0.0800 1.8900 0.0000 C 0 0 0 0 0 0 -0.4000 0.9900 0.0000 S 0 0 0 0 0 0 0.2100 0.2600 0.0000 C 0 0 0 0 0 0 1.1600 0.4200 0.0000 N 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 -1.4400 0.0000 C 0 0 0 0 0 0 0.0000 -1.9200 0.0000 C 0 0 0 0 0 0 0.0000 -2.8800 0.0000 C 0 0 0 0 0 0 0.8300 -3.3600 0.0000 C 0 0 0 0 0 0 1.6700 -2.8800 0.0000 C 0 0 0 0 0 0 1.6700 -1.9200 0.0000 C 0 0 0 0 0 0 -0.6900 2.6300 0.0000 C 0 0 0 0 0 0 -0.3700 3.5300 0.0000 C 0 0 0 0 0 0 0.5800 3.7000 0.0000 C 0 0 0 0 0 0 1.2000 2.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (2034) R366951 > (2034) C14H13NS > (2034) 227.329956054688 > (2034) > (2034) 26 > (2034) B > (2034) 6 > (2034) MyriaScreenII > (2034) http://myriascreen.com/ > (2034) c12c(SCN2Cc2ccccc2)cccc1 > (2034) 3-benzyl-2,3-dihydrobenzothiazole > (2034) 1 > (2034) 4 > (2034) 1 > (2034) -4.37690687179565 > (2034) 4.21771478652954 > (2034) 0 > (2034) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 O 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 2.7500 0.0000 C 0 0 0 0 0 0 2.1700 3.2500 0.0000 C 0 0 0 0 0 0 1.3000 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -3.2500 0.0000 N 0 0 0 0 0 0 0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 N 0 0 0 0 0 0 -2.1700 1.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 15 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 3 0 M END > (2035) R367109 > (2035) C19H13N3O > (2035) 299.331848144531 > (2035) > (2035) 26 > (2035) C > (2035) 6 > (2035) MyriaScreenII > (2035) http://myriascreen.com/ > (2035) C1(=C(C(c2c(O1)c1c(cc2)cccc1)c1ccncc1)C#N)N > (2035) 2-amino-4-(4-pyridyl)-4H-benzo[h]chromene-3-carbonitrile > (2035) 4 > (2035) 4 > (2035) 0 > (2035) -4.24488973617554 > (2035) 2.89988398551941 > (2035) 1 > (2035) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.6000 2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 3.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 S 0 0 0 0 0 0 0.8700 1.5000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 1.5000 0.0000 N 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -3.0000 0.0000 Cl 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 18 2 0 7 19 2 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (2036) R367931 > (2036) C13H11ClN2O2S > (2036) 294.761322021484 > (2036) > (2036) 26 > (2036) D > (2036) 6 > (2036) MyriaScreenII > (2036) http://myriascreen.com/ > (2036) c1ccc(cc1)S(/N=C( )c1ccc(cc1)Cl)(=O)=O > (2036) (1E)-2-(4-chlorophenyl)-1-(phenylsulfonyl)-1-azaethen-2-ylamine > (2036) 4 > (2036) 4 > (2036) 0 > (2036) -4.52088022232056 > (2036) 4.57622861862183 > (2036) 2 > (2036) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.1700 2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 3.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 S 0 0 0 0 0 0 1.3000 1.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 1.5000 0.0000 N 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -3.0000 0.0000 Cl 0 0 0 0 0 0 0.4300 0.0000 0.0000 O 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 -3.0300 3.0000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 18 2 0 7 19 2 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (2037) R367958 > (2037) C13H10Cl2N2O2S > (2037) 329.206085205078 > (2037) > (2037) 26 > (2037) E > (2037) 6 > (2037) MyriaScreenII > (2037) http://myriascreen.com/ > (2037) c1(ccc(cc1)S(/N=C( )c1ccc(cc1)Cl)(=O)=O)Cl > (2037) (1E)-2-(4-chlorophenyl)-1-[(4-chlorophenyl)sulfonyl]-1-azaethen-2-ylamine > (2037) 4 > (2037) 4 > (2037) 0 > (2037) -4.71903419494629 > (2037) 4.96716499328613 > (2037) 2 > (2037) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -3.4700 1.9900 0.0000 C 0 0 0 0 0 0 -3.4700 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.9900 0.0000 C 0 0 0 0 0 0 -2.6000 2.4900 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 S 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 1.7400 1.0000 0.0000 N 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4700 1.0000 0.0000 C 0 0 0 0 0 0 3.4700 2.0000 0.0000 O 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 -0.8700 1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 22 2 0 7 23 2 0 8 9 2 0 9 10 1 0 9 16 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (2038) R367966 > (2038) C17H18N2O3S > (2038) 330.407592773438 > (2038) > (2038) 26 > (2038) F > (2038) 6 > (2038) MyriaScreenII > (2038) http://myriascreen.com/ > (2038) c1ccc(cc1)S(/N=C(/c1ccccc1)N1CCOCC1)(=O)=O > (2038) (1E)-2-morpholin-4-yl-2-phenyl-1-(phenylsulfonyl)-1-azaethene > (2038) 5 > (2038) 4 > (2038) 0 > (2038) -4.94897508621216 > (2038) 4.69947242736816 > (2038) 3 > (2038) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -3.0300 1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 N 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 N 0 0 0 0 0 0 4.7600 -0.7500 0.0000 C 0 0 0 0 0 0 3.9000 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 N 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 2.2500 0.0000 N 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 0.7500 0.0000 C 0 0 0 0 0 0 -4.7600 1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 2.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 19 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 4 18 1 0 5 6 2 0 5 16 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 13 15 1 0 16 17 3 0 18 19 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (2039) R369438 > (2039) C19H18N4 > (2039) 302.378875732422 > (2039) > (2039) 26 > (2039) G > (2039) 6 > (2039) MyriaScreenII > (2039) http://myriascreen.com/ > (2039) c12c(N=C(/C(=C\c3ccc(cc3)N(C)C)C#N)CN2)cccc1 > (2039) (2Z)-3-[4-(dimethylamino)phenyl]-2-(3,4-dihydroquinoxalin-2-yl)prop-2-enenitri le > (2039) 4 > (2039) 4 > (2039) 1 > (2039) -4.69035339355469 > (2039) 4.10403490066528 > (2039) 0 > (2039) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 0.4700 0.0000 N 0 0 0 0 0 0 -0.8200 0.9400 0.0000 N 0 0 0 0 0 0 -0.8200 1.8900 0.0000 C 0 0 0 0 0 0 0.8100 1.8900 0.0000 C 0 0 0 0 0 0 0.8100 0.9400 0.0000 C 0 0 0 0 0 0 1.6200 0.4700 0.0000 C 0 0 0 0 0 0 -1.6400 2.3600 0.0000 C 0 0 0 0 0 0 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 0.8200 -0.9400 0.0000 C 0 0 0 0 0 0 0.8200 -1.8800 0.0000 C 0 0 0 0 0 0 1.6400 -2.3500 0.0000 O 0 0 0 0 0 0 0.0000 -2.3600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 M END > (2040) R369551 > (2040) C8H12N2O2 > (2040) 168.195556640625 > (2040) > (2040) 26 > (2040) H > (2040) 6 > (2040) MyriaScreenII > (2040) http://myriascreen.com/ > (2040) n1(nc(cc1C)C)CCC(O)=O > (2040) 3-(3,5-dimethylpyrazolyl)propanoic acid > (2040) 4 > (2040) 4 > (2040) 4 > (2040) -3.12066841125488 > (2040) 1.7772696018219 > (2040) 2 > (2040) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 1.3500 -1.0000 0.0000 C 0 0 0 0 0 0 2.1300 -1.6300 0.0000 C 0 0 0 0 0 0 3.0700 -1.3000 0.0000 C 0 0 0 0 0 0 3.0700 -0.5100 0.0000 C 0 0 0 0 0 0 4.6200 -0.5100 0.0000 C 0 0 0 0 0 0 4.6200 -1.3000 0.0000 C 0 0 0 0 0 0 3.8600 -1.8000 0.0000 S 0 0 0 0 0 0 1.5900 -0.0200 0.0000 O 0 0 0 0 0 0 0.3600 -1.0000 0.0000 N 0 0 0 0 0 0 -0.1000 -0.1100 0.0000 C 0 0 0 0 0 0 -1.1100 -0.0700 0.0000 C 0 0 0 0 0 0 -1.6700 -0.8900 0.0000 C 0 0 0 0 0 0 -2.6500 -0.8500 0.0000 C 0 0 0 0 0 0 -3.1400 0.0600 0.0000 C 0 0 0 0 0 0 -2.6200 0.8700 0.0000 C 0 0 0 0 0 0 -3.0400 1.7500 0.0000 C 0 0 0 0 0 0 -4.0900 1.8200 0.0000 C 0 0 0 0 0 0 -4.6200 0.9600 0.0000 C 0 0 0 0 0 0 -4.1600 0.1000 0.0000 C 0 0 0 0 0 0 -1.2100 -1.7800 0.0000 C 0 0 0 0 0 0 -0.1900 -1.8200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 9 1 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 6 7 1 0 9 10 1 0 9 21 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 1 0 M END > (2041) ST043625 > (2041) C18H21NOS > (2041) 299.436889648438 > (2041) > (2041) 26 > (2041) A > (2041) 7 > (2041) MyriaScreenII > (2041) http://myriascreen.com/ > (2041) C(N1CCC(Cc2ccccc2)CC1)(Cc1sccc1)=O > (2041) 1-[4-benzylpiperidyl]-2-(2-thienyl)ethan-1-one > (2041) 2 > (2041) 4 > (2041) 3 > (2041) -5.0268874168396 > (2041) 5.16265201568604 > (2041) 1 > (2041) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 0.4800 0.2700 0.0000 C 0 0 0 0 0 0 -0.4000 0.7400 0.0000 C 0 0 0 0 0 0 -0.1400 1.5800 0.0000 O 0 0 0 0 0 0 -1.3900 0.7400 0.0000 N 0 0 0 0 0 0 -2.2300 0.2200 0.0000 C 0 0 0 0 0 0 -2.1800 -0.7900 0.0000 C 0 0 0 0 0 0 -3.1300 0.6700 0.0000 C 0 0 0 0 0 0 1.3700 0.7400 0.0000 C 0 0 0 0 0 0 2.2400 0.2700 0.0000 C 0 0 0 0 0 0 2.2400 -0.7400 0.0000 C 0 0 0 0 0 0 1.3700 -1.2500 0.0000 C 0 0 0 0 0 0 0.4800 -0.7400 0.0000 C 0 0 0 0 0 0 3.1300 -1.2500 0.0000 S 0 0 0 0 0 0 3.1300 -2.2700 0.0000 C 0 0 0 0 0 0 1.3700 1.7600 0.0000 O 0 0 0 0 0 0 2.2400 2.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 12 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 8 9 1 0 8 15 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 1 0 M END > (2042) ST043642 > (2042) C12H17NO2S > (2042) 239.338516235352 > (2042) > (2042) 26 > (2042) B > (2042) 7 > (2042) MyriaScreenII > (2042) http://myriascreen.com/ > (2042) c1(C(NC(C)C)=O)c(cc(cc1)SC)OC > (2042) (2-methoxy-4-methylthiophenyl)-N-(methylethyl)carboxamide > (2042) 3 > (2042) 4 > (2042) 4 > (2042) -3.99637293815613 > (2042) 3.32992100715637 > (2042) 2 > (2042) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -0.4800 0.3200 0.0000 C 0 0 0 0 0 0 0.4700 -0.0700 0.0000 C 0 0 0 0 0 0 0.2200 -1.0200 0.0000 C 0 0 0 0 0 0 1.4300 0.1900 0.0000 O 0 0 0 0 0 0 2.1300 -0.5000 0.0000 C 0 0 0 0 0 0 3.0900 -0.2600 0.0000 C 0 0 0 0 0 0 3.8000 -0.9700 0.0000 C 0 0 0 0 0 0 3.5400 -1.9200 0.0000 C 0 0 0 0 0 0 2.5600 -2.1800 0.0000 C 0 0 0 0 0 0 1.8600 -1.4600 0.0000 C 0 0 0 0 0 0 -0.0500 1.2500 0.0000 O 0 0 0 0 0 0 -1.4700 0.3200 0.0000 N 0 0 0 0 0 0 -2.3700 -0.3900 0.0000 C 0 0 0 0 0 0 -3.0200 0.0200 0.0000 C 0 0 0 0 0 0 -3.9500 -0.6000 0.0000 C 0 0 0 0 0 0 -2.1000 1.3100 0.0000 C 0 0 0 0 0 0 -2.9400 1.1400 0.0000 C 0 0 0 0 0 0 -3.6300 1.7900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 2 0 16 17 1 0 17 18 2 0 M END > (2043) ST043648 > (2043) C15H19NO2 > (2043) 245.321395874023 > (2043) > (2043) 26 > (2043) C > (2043) 7 > (2043) MyriaScreenII > (2043) http://myriascreen.com/ > (2043) C(C(Oc1ccccc1)C)(N(CC=C)CC=C)=O > (2043) 2-phenoxy-N,N-diprop-2-enylpropanamide > (2043) 3 > (2043) 4 > (2043) 6 > (2043) -4.30809736251831 > (2043) 3.63597893714905 > (2043) 2 > (2043) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.0900 0.9400 0.0000 C 0 0 0 0 0 0 1.0300 0.5500 0.0000 C 0 0 0 0 0 0 1.5300 1.3900 0.0000 C 0 0 0 0 0 0 1.5300 -0.3200 0.0000 O 0 0 0 0 0 0 2.5200 -0.3200 0.0000 C 0 0 0 0 0 0 3.0200 -1.1800 0.0000 C 0 0 0 0 0 0 4.0200 -1.1800 0.0000 C 0 0 0 0 0 0 4.5200 -0.3200 0.0000 C 0 0 0 0 0 0 3.9900 0.5600 0.0000 C 0 0 0 0 0 0 2.9900 0.5500 0.0000 C 0 0 0 0 0 0 0.5200 1.8700 0.0000 O 0 0 0 0 0 0 -0.9100 0.9400 0.0000 N 0 0 0 0 0 0 -1.5900 0.2600 0.0000 C 0 0 0 0 0 0 -2.5900 0.5000 0.0000 C 0 0 0 0 0 0 -3.3000 -0.2000 0.0000 C 0 0 0 0 0 0 -4.2600 0.0700 0.0000 C 0 0 0 0 0 0 -4.5200 1.0400 0.0000 C 0 0 0 0 0 0 -3.7900 1.7400 0.0000 C 0 0 0 0 0 0 -2.8300 1.4600 0.0000 C 0 0 0 0 0 0 -3.0500 -1.1800 0.0000 O 0 0 0 0 0 0 -3.7700 -1.8700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 20 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 1 0 M END > (2044) ST043668 > (2044) C17H19NO3 > (2044) 285.342803955078 > (2044) > (2044) 26 > (2044) D > (2044) 7 > (2044) MyriaScreenII > (2044) http://myriascreen.com/ > (2044) C(NCc1c(OC)cccc1)(C(Oc1ccccc1)C)=O > (2044) N-[(2-methoxyphenyl)methyl]-2-phenoxypropanamide > (2044) 4 > (2044) 4 > (2044) 5 > (2044) -4.56834554672241 > (2044) 4.34074735641479 > (2044) 3 > (2044) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -4.4300 -0.5200 0.0000 C 0 0 0 0 0 0 -3.5800 -0.0200 0.0000 C 0 0 0 0 0 0 -2.6900 -0.5200 0.0000 N 0 0 0 0 0 0 -2.7100 -1.5200 0.0000 C 0 0 0 0 0 0 -3.5800 -2.0200 0.0000 C 0 0 0 0 0 0 -4.4300 -1.5200 0.0000 O 0 0 0 0 0 0 -1.8000 -0.0600 0.0000 C 0 0 0 0 0 0 -1.7800 0.9800 0.0000 C 0 0 0 0 0 0 -0.9300 1.4800 0.0000 N 0 0 0 0 0 0 0.0700 1.4800 0.0000 C 0 0 0 0 0 0 0.9100 1.9900 0.0000 C 0 0 0 0 0 0 1.8200 1.5100 0.0000 C 0 0 0 0 0 0 1.8200 0.5200 0.0000 C 0 0 0 0 0 0 2.6900 0.0400 0.0000 C 0 0 0 0 0 0 3.5600 0.5200 0.0000 C 0 0 0 0 0 0 3.5600 1.5100 0.0000 C 0 0 0 0 0 0 2.6900 2.0200 0.0000 C 0 0 0 0 0 0 4.4300 0.0100 0.0000 Cl 0 0 0 0 0 0 0.2700 0.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 19 2 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 M END > (2045) ST043680 > (2045) C14H19ClN2O2 > (2045) 282.769836425781 > (2045) > (2045) 26 > (2045) E > (2045) 7 > (2045) MyriaScreenII > (2045) http://myriascreen.com/ > (2045) C1OCCN(CCNC(=O)Cc2ccc(cc2)Cl)C1 > (2045) 2-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)acetamide > (2045) 4 > (2045) 4 > (2045) 3 > (2045) -3.80137014389038 > (2045) 1.97429871559143 > (2045) 2 > (2045) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 1.4000 -0.4000 0.0000 C 0 0 0 0 0 0 2.3500 -0.0700 0.0000 C 0 0 0 0 0 0 2.3500 0.7200 0.0000 C 0 0 0 0 0 0 3.9000 0.7200 0.0000 C 0 0 0 0 0 0 3.9000 -0.0700 0.0000 C 0 0 0 0 0 0 3.1200 -0.5700 0.0000 S 0 0 0 0 0 0 0.6200 0.2400 0.0000 C 0 0 0 0 0 0 0.8700 1.2200 0.0000 O 0 0 0 0 0 0 -0.3800 0.2400 0.0000 N 0 0 0 0 0 0 -1.2700 0.7500 0.0000 C 0 0 0 0 0 0 -2.1200 0.2500 0.0000 C 0 0 0 0 0 0 -2.9800 0.7700 0.0000 C 0 0 0 0 0 0 -3.8900 0.2600 0.0000 C 0 0 0 0 0 0 -3.9000 -0.7100 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2200 0.0000 N 0 0 0 0 0 0 -2.1600 -0.7400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (2046) ST043716 > (2046) C12H12N2OS > (2046) 232.306167602539 > (2046) > (2046) 26 > (2046) F > (2046) 7 > (2046) MyriaScreenII > (2046) http://myriascreen.com/ > (2046) C(c1sccc1)C(NCc1cnccc1)=O > (2046) N-(3-pyridylmethyl)-2-(2-thienyl)acetamide > (2046) 3 > (2046) 4 > (2046) 4 > (2046) -3.52988266944885 > (2046) 1.78266525268555 > (2046) 1 > (2046) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 1.0800 0.7200 0.0000 C 0 0 0 0 0 0 1.4600 -0.2400 0.0000 C 0 0 0 0 0 0 2.3800 -0.3900 0.0000 C 0 0 0 0 0 0 3.3900 -0.5900 0.0000 C 0 0 0 0 0 0 2.2100 -1.4300 0.0000 C 0 0 0 0 0 0 2.5700 0.5800 0.0000 C 0 0 0 0 0 0 1.7200 1.4300 0.0000 O 0 0 0 0 0 0 0.0900 0.7200 0.0000 N 0 0 0 0 0 0 -0.8000 0.2000 0.0000 C 0 0 0 0 0 0 -0.8000 -0.7800 0.0000 C 0 0 0 0 0 0 -1.6600 -1.2900 0.0000 C 0 0 0 0 0 0 -2.5300 -0.7800 0.0000 C 0 0 0 0 0 0 -3.3900 -1.2900 0.0000 C 0 0 0 0 0 0 -2.5300 0.2000 0.0000 C 0 0 0 0 0 0 -1.6600 0.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 M END > (2047) ST043788 > (2047) C13H19NO > (2047) 205.300003051758 > (2047) > (2047) 26 > (2047) G > (2047) 7 > (2047) MyriaScreenII > (2047) http://myriascreen.com/ > (2047) C(Nc1ccc(cc1)C)(=O)CC(C)(C)C > (2047) 3,3-dimethyl-N-(4-methylphenyl)butanamide > (2047) 2 > (2047) 4 > (2047) 1 > (2047) -4.13440752029419 > (2047) 4.0717921257019 > (2047) 1 > (2047) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -3.5200 -0.8800 0.0000 C 0 0 0 0 0 0 -2.6500 -1.4100 0.0000 C 0 0 0 0 0 0 -1.7900 -0.9200 0.0000 C 0 0 0 0 0 0 -1.7500 0.0900 0.0000 C 0 0 0 0 0 0 -2.6000 0.6000 0.0000 C 0 0 0 0 0 0 -2.3800 1.5600 0.0000 C 0 0 0 0 0 0 -1.4200 1.6800 0.0000 C 0 0 0 0 0 0 -1.0000 0.7400 0.0000 N 0 0 0 0 0 0 0.0100 0.7400 0.0000 C 0 0 0 0 0 0 0.8800 0.2800 0.0000 C 0 0 0 0 0 0 1.7700 0.7400 0.0000 C 0 0 0 0 0 0 2.6400 0.2800 0.0000 C 0 0 0 0 0 0 2.6400 -0.7400 0.0000 C 0 0 0 0 0 0 1.7700 -1.2500 0.0000 C 0 0 0 0 0 0 0.8800 -0.7400 0.0000 C 0 0 0 0 0 0 3.5200 -1.2500 0.0000 S 0 0 0 0 0 0 3.5200 -2.2600 0.0000 C 0 0 0 0 0 0 1.7700 1.7500 0.0000 O 0 0 0 0 0 0 2.6400 2.2600 0.0000 C 0 0 0 0 0 0 0.2600 1.5900 0.0000 O 0 0 0 0 0 0 -3.4900 0.1200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 21 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 21 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 20 2 0 10 11 2 0 10 15 1 0 11 12 1 0 11 18 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 18 19 1 0 M END > (2048) ST043791 > (2048) C17H17NO2S > (2048) 299.393524169922 > (2048) > (2048) 26 > (2048) H > (2048) 7 > (2048) MyriaScreenII > (2048) http://myriascreen.com/ > (2048) c1ccc2N(C(c3c(cc(cc3)SC)OC)=O)CCc2c1 > (2048) indolinyl 2-methoxy-4-methylthiophenyl ketone > (2048) 3 > (2048) 4 > (2048) 3 > (2048) -4.76070642471313 > (2048) 4.48476076126099 > (2048) 2 > (2048) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 0.0700 0.3300 0.0000 C 0 0 0 0 0 0 -0.5900 -0.4100 0.0000 C 0 0 0 0 0 0 -1.6100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.2700 -0.9900 0.0000 C 0 0 0 0 0 0 -3.2600 -0.7600 0.0000 C 0 0 0 0 0 0 -3.5500 0.1800 0.0000 C 0 0 0 0 0 0 -2.8700 0.9000 0.0000 C 0 0 0 0 0 0 -1.9000 0.6900 0.0000 C 0 0 0 0 0 0 -4.5400 0.4000 0.0000 Cl 0 0 0 0 0 0 -0.4300 1.2100 0.0000 O 0 0 0 0 0 0 1.0700 0.3300 0.0000 N 0 0 0 0 0 0 1.9300 -0.2000 0.0000 C 0 0 0 0 0 0 1.8900 -1.2100 0.0000 C 0 0 0 0 0 0 2.7900 0.2600 0.0000 C 0 0 0 0 0 0 3.6500 -0.2500 0.0000 C 0 0 0 0 0 0 4.5400 0.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 M END > (2049) ST043823 > (2049) C13H18ClNO > (2049) 239.744766235352 > (2049) > (2049) 26 > (2049) A > (2049) 8 > (2049) MyriaScreenII > (2049) http://myriascreen.com/ > (2049) C(NC(CCC)C)(=O)Cc1ccc(cc1)Cl > (2049) 2-(4-chlorophenyl)-N-(methylbutyl)acetamide > (2049) 2 > (2049) 4 > (2049) 4 > (2049) -4.34743499755859 > (2049) 4.46097898483276 > (2049) 1 > (2049) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -0.4000 -0.1100 0.0000 C 0 0 0 0 0 0 -1.2000 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.3800 0.0000 C 0 0 0 0 0 0 -2.9300 -0.9800 0.0000 C 0 0 0 0 0 0 -3.8700 -0.6200 0.0000 C 0 0 0 0 0 0 -4.0200 0.3900 0.0000 C 0 0 0 0 0 0 -3.2300 0.9800 0.0000 C 0 0 0 0 0 0 -2.3000 0.6300 0.0000 C 0 0 0 0 0 0 -4.9700 0.7700 0.0000 Br 0 0 0 0 0 0 0.5900 -0.1100 0.0000 N 0 0 0 0 0 0 1.4600 0.3600 0.0000 C 0 0 0 0 0 0 2.3600 -0.1300 0.0000 C 0 0 0 0 0 0 3.2100 0.3400 0.0000 C 0 0 0 0 0 0 4.1000 -0.1500 0.0000 O 0 0 0 0 0 0 4.9700 0.3300 0.0000 C 0 0 0 0 0 0 -0.7300 0.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 16 2 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (2050) ST043826 > (2050) C12H16BrNO2 > (2050) 286.168579101563 > (2050) > (2050) 26 > (2050) B > (2050) 8 > (2050) MyriaScreenII > (2050) http://myriascreen.com/ > (2050) C(=O)(Cc1ccc(cc1)Br)NCCCOC > (2050) 2-(4-bromophenyl)-N-(3-methoxypropyl)acetamide > (2050) 3 > (2050) 4 > (2050) 5 > (2050) -3.91293859481812 > (2050) 2.93853282928467 > (2050) 2 > (2050) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.3000 -0.2700 0.0000 C 0 0 0 0 0 0 -3.2200 0.0900 0.0000 C 0 0 0 0 0 0 -4.0200 -0.5100 0.0000 C 0 0 0 0 0 0 -3.8700 -1.5100 0.0000 C 0 0 0 0 0 0 -2.9300 -1.8700 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2700 0.0000 C 0 0 0 0 0 0 -1.2000 -1.6500 0.0000 C 0 0 0 0 0 0 -0.4000 -1.0100 0.0000 C 0 0 0 0 0 0 -0.7300 -0.1300 0.0000 O 0 0 0 0 0 0 0.5900 -1.0100 0.0000 N 0 0 0 0 0 0 1.4800 -0.5000 0.0000 C 0 0 0 0 0 0 2.3600 -0.9900 0.0000 C 0 0 0 0 0 0 3.2000 -0.4800 0.0000 C 0 0 0 0 0 0 3.2000 0.4800 0.0000 C 0 0 0 0 0 0 2.3800 1.0000 0.0000 C 0 0 0 0 0 0 1.5200 0.4800 0.0000 C 0 0 0 0 0 0 4.1100 1.0000 0.0000 S 0 0 0 0 0 0 4.9700 1.5000 0.0000 N 0 0 0 0 0 0 3.5900 1.8700 0.0000 O 0 0 0 0 0 0 4.6300 0.1300 0.0000 O 0 0 0 0 0 0 -4.9700 -0.1200 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 21 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 2 0 17 20 2 0 M END > (2051) ST043835 > (2051) C14H13BrN2O3S > (2051) 369.238891601563 > (2051) > (2051) 26 > (2051) C > (2051) 8 > (2051) MyriaScreenII > (2051) http://myriascreen.com/ > (2051) c1cc(Br)ccc1CC(Nc1ccc(S(=O)(=O)N)cc1)=O > (2051) 2-(4-bromophenyl)-N-(4-sulfamoylphenyl)acetamide > (2051) 5 > (2051) 4 > (2051) 1 > (2051) -3.94364786148071 > (2051) 2.64112520217896 > (2051) 3 > (2051) 3 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.6200 3.2300 0.0000 C 0 0 0 0 0 0 -1.7200 2.7900 0.0000 C 0 0 0 0 0 0 -1.6400 1.7800 0.0000 C 0 0 0 0 0 0 -2.4700 1.2200 0.0000 C 0 0 0 0 0 0 -2.3700 0.2000 0.0000 C 0 0 0 0 0 0 -1.3700 -0.1800 0.0000 C 0 0 0 0 0 0 -1.2000 0.1800 0.0000 O 0 0 0 0 0 0 -0.6400 -0.8600 0.0000 N 0 0 0 0 0 0 -0.3400 -1.8300 0.0000 C 0 0 0 0 0 0 -0.9700 -2.5800 0.0000 C 0 0 0 0 0 0 -0.6700 -3.5400 0.0000 C 0 0 0 0 0 0 0.2700 -3.7200 0.0000 C 0 0 0 0 0 0 0.9300 -3.0000 0.0000 C 0 0 0 0 0 0 0.6400 -2.0600 0.0000 C 0 0 0 0 0 0 0.5900 -4.7000 0.0000 S 0 0 0 0 0 0 0.8800 -5.6600 0.0000 N 0 0 0 0 0 0 1.5700 -4.4100 0.0000 O 0 0 0 0 0 0 -0.3800 -5.0000 0.0000 O 0 0 0 0 0 0 -3.1900 -0.2500 0.0000 S 0 0 0 0 0 0 -3.1400 -1.2400 0.0000 C 0 0 0 0 0 0 -2.3000 -1.6700 0.0000 C 0 0 0 0 0 0 -2.2300 -2.6800 0.0000 C 0 0 0 0 0 0 -3.0500 -3.2300 0.0000 C 0 0 0 0 0 0 -3.9100 -2.8000 0.0000 C 0 0 0 0 0 0 -3.9900 -1.7600 0.0000 C 0 0 0 0 0 0 -3.3200 1.6700 0.0000 C 0 0 0 0 0 0 -3.3900 2.6800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 27 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 26 1 0 5 6 1 0 5 19 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 15 17 2 0 15 18 2 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 26 27 2 0 M END > (2052) ST043892 > (2052) C20H18N2O3S2 > (2052) 398.506591796875 > (2052) > (2052) 26 > (2052) D > (2052) 8 > (2052) MyriaScreenII > (2052) http://myriascreen.com/ > (2052) c1ccc(C(C(Nc2ccc(S(=O)(=O)N)cc2)=O)Sc2ccccc2)cc1 > (2052) 2-phenyl-2-phenylthio-N-(4-sulfamoylphenyl)acetamide > (2052) 5 > (2052) 4 > (2052) 2 > (2052) -4.87515830993652 > (2052) 4.31153011322021 > (2052) 3 > (2052) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 0.7900 0.1200 0.0000 C 0 0 0 0 0 0 0.8100 -0.9000 0.0000 C 0 0 0 0 0 0 1.6500 -1.3200 0.0000 C 0 0 0 0 0 0 2.5000 -0.8000 0.0000 C 0 0 0 0 0 0 2.4700 0.1100 0.0000 C 0 0 0 0 0 0 1.6400 0.5500 0.0000 C 0 0 0 0 0 0 1.6400 1.5900 0.0000 O 0 0 0 0 0 0 2.5400 2.0700 0.0000 C 0 0 0 0 0 0 3.3700 -1.3400 0.0000 Cl 0 0 0 0 0 0 1.6500 -2.3700 0.0000 O 0 0 0 0 0 0 2.5700 -2.8500 0.0000 C 0 0 0 0 0 0 -0.1300 0.6400 0.0000 N 0 0 0 0 0 0 -1.1300 0.6400 0.0000 C 0 0 0 0 0 0 -1.4600 1.6000 0.0000 C 0 0 0 0 0 0 -2.3800 1.8100 0.0000 C 0 0 0 0 0 0 -2.1500 2.8500 0.0000 C 0 0 0 0 0 0 -3.3700 2.0600 0.0000 C 0 0 0 0 0 0 -2.6200 0.8600 0.0000 C 0 0 0 0 0 0 -1.8100 -0.0600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 12 1 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 1 0 12 13 1 0 13 14 1 0 13 19 2 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 M END > (2053) ST043899 > (2053) C14H20ClNO3 > (2053) 285.770446777344 > (2053) > (2053) 26 > (2053) E > (2053) 8 > (2053) MyriaScreenII > (2053) http://myriascreen.com/ > (2053) c1(cc(OC)c(cc1OC)Cl)NC(=O)CC(C)(C)C > (2053) N-(4-chloro-2,5-dimethoxyphenyl)-3,3-dimethylbutanamide > (2053) 4 > (2053) 4 > (2053) 3 > (2053) -4.30279731750488 > (2053) 3.89161705970764 > (2053) 3 > (2053) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -1.4500 0.8200 0.0000 C 0 0 0 0 0 0 -2.4200 1.3900 0.0000 C 0 0 0 0 0 0 -2.9500 0.7600 0.0000 C 0 0 0 0 0 0 -2.0300 2.3300 0.0000 C 0 0 0 0 0 0 -3.0500 2.1600 0.0000 C 0 0 0 0 0 0 -3.8800 1.8200 0.0000 C 0 0 0 0 0 0 -1.9200 -0.2200 0.0000 O 0 0 0 0 0 0 -0.4600 0.8200 0.0000 N 0 0 0 0 0 0 0.4200 0.2600 0.0000 C 0 0 0 0 0 0 0.3700 -0.7100 0.0000 C 0 0 0 0 0 0 1.2200 -1.2600 0.0000 C 0 0 0 0 0 0 2.0900 -0.8000 0.0000 C 0 0 0 0 0 0 2.9400 -1.3400 0.0000 C 0 0 0 0 0 0 3.8600 -0.8600 0.0000 O 0 0 0 0 0 0 3.8800 0.1200 0.0000 C 0 0 0 0 0 0 2.9200 -2.3300 0.0000 O 0 0 0 0 0 0 2.1500 0.1800 0.0000 C 0 0 0 0 0 0 1.3000 0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 8 9 1 0 9 10 1 0 9 18 2 0 10 11 2 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 1 0 13 16 2 0 14 15 1 0 17 18 1 0 M END > (2054) ST043901 > (2054) C14H19NO3 > (2054) 249.309799194336 > (2054) > (2054) 26 > (2054) F > (2054) 8 > (2054) MyriaScreenII > (2054) http://myriascreen.com/ > (2054) C(Nc1ccc(C(=O)OC)cc1)(C(CC)(C)C)=O > (2054) methyl 4-(2,2-dimethylbutanoylamino)benzoate > (2054) 4 > (2054) 4 > (2054) 3 > (2054) -4.41063165664673 > (2054) 4.5803656578064 > (2054) 3 > (2054) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.5900 -1.0000 0.0000 C 0 0 0 0 0 0 -1.5600 -0.4200 0.0000 C 0 0 0 0 0 0 -2.1900 0.3400 0.0000 C 0 0 0 0 0 0 -3.0200 0.0100 0.0000 C 0 0 0 0 0 0 -1.1700 0.5200 0.0000 C 0 0 0 0 0 0 -2.0900 -1.0600 0.0000 C 0 0 0 0 0 0 -1.0600 -2.0400 0.0000 O 0 0 0 0 0 0 0.4000 -1.0000 0.0000 N 0 0 0 0 0 0 1.2700 -0.4600 0.0000 C 0 0 0 0 0 0 1.2900 0.5200 0.0000 C 0 0 0 0 0 0 2.1400 1.0000 0.0000 C 0 0 0 0 0 0 3.0000 0.5300 0.0000 C 0 0 0 0 0 0 3.0200 -0.4600 0.0000 C 0 0 0 0 0 0 2.1100 -0.9800 0.0000 C 0 0 0 0 0 0 2.1500 2.0400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 1 0 2 5 1 0 2 6 1 0 3 4 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 M END > (2055) ST043903 > (2055) C12H16ClNO > (2055) 225.717880249023 > (2055) > (2055) 26 > (2055) G > (2055) 8 > (2055) MyriaScreenII > (2055) http://myriascreen.com/ > (2055) C(Nc1cc(Cl)ccc1)(C(CC)(C)C)=O > (2055) N-(3-chlorophenyl)-2,2-dimethylbutanamide > (2055) 2 > (2055) 4 > (2055) 2 > (2055) -4.4054651260376 > (2055) 5.00534868240356 > (2055) 1 > (2055) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.2500 3.9000 0.0000 C 0 0 0 0 0 0 -1.2500 3.9000 0.0000 C 0 0 0 0 0 0 -1.7500 3.0300 0.0000 C 0 0 0 0 0 0 -1.2500 2.1700 0.0000 C 0 0 0 0 0 0 -0.2500 2.1700 0.0000 C 0 0 0 0 0 0 0.2500 3.0300 0.0000 C 0 0 0 0 0 0 -1.7500 1.3000 0.0000 O 0 0 0 0 0 0 -1.2500 0.4400 0.0000 C 0 0 0 0 0 0 -0.2500 0.4400 0.0000 C 0 0 0 0 0 0 0.2500 1.3000 0.0000 O 0 0 0 0 0 0 0.2500 -0.4400 0.0000 N 0 0 0 0 0 0 -0.2500 -1.3000 0.0000 C 0 0 0 0 0 0 0.2500 -2.1700 0.0000 C 0 0 0 0 0 0 1.2500 -2.1700 0.0000 C 0 0 0 0 0 0 1.7500 -1.3000 0.0000 C 0 0 0 0 0 0 1.2500 -0.4400 0.0000 C 0 0 0 0 0 0 1.7500 -3.0300 0.0000 C 0 0 0 0 0 0 1.2500 -3.9000 0.0000 C 0 0 0 0 0 0 0.2500 -3.9000 0.0000 C 0 0 0 0 0 0 -0.2500 -3.0300 0.0000 C 0 0 0 0 0 0 -1.7500 -0.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 21 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 2 0 13 20 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (2056) ST043958 > (2056) C18H19NO2 > (2056) 281.354400634766 > (2056) > (2056) 26 > (2056) H > (2056) 8 > (2056) MyriaScreenII > (2056) http://myriascreen.com/ > (2056) c1ccc(OC(C(N2Cc3ccccc3CC2)=O)C)cc1 > (2056) 2-phenoxy-1-(2-1,2,3,4-tetrahydroisoquinolyl)propan-1-one > (2056) 3 > (2056) 4 > (2056) 2 > (2056) -4.69183015823364 > (2056) 4.36893701553345 > (2056) 2 > (2056) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 1.4100 1.8100 0.0000 C 0 0 0 0 0 0 1.1900 2.7900 0.0000 C 0 0 0 0 0 0 0.2500 3.1000 0.0000 C 0 0 0 0 0 0 0.0400 4.0800 0.0000 C 0 0 0 0 0 0 0.7800 4.7400 0.0000 C 0 0 0 0 0 0 1.7300 4.4300 0.0000 C 0 0 0 0 0 0 1.9400 3.4600 0.0000 C 0 0 0 0 0 0 2.4800 5.1100 0.0000 Br 0 0 0 0 0 0 2.3600 1.5000 0.0000 O 0 0 0 0 0 0 0.6600 1.1400 0.0000 N 0 0 0 0 0 0 0.8700 0.1700 0.0000 C 0 0 0 0 0 0 0.1300 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8200 -0.2000 0.0000 N 0 0 0 0 0 0 -1.5700 -0.8600 0.0000 C 0 0 0 0 0 0 -1.3600 -1.8400 0.0000 C 0 0 0 0 0 0 -0.4100 -2.1500 0.0000 C 0 0 0 0 0 0 -0.2000 -3.1300 0.0000 C 0 0 0 0 0 0 -0.9400 -3.8000 0.0000 C 0 0 0 0 0 0 -1.8900 -3.4900 0.0000 C 0 0 0 0 0 0 -2.1000 -2.5100 0.0000 C 0 0 0 0 0 0 -2.4800 -4.3000 0.0000 O 0 0 0 0 0 0 -1.8900 -5.1100 0.0000 C 0 0 0 0 0 0 -0.9400 -4.8000 0.0000 O 0 0 0 0 0 0 -1.0400 0.7900 0.0000 C 0 0 0 0 0 0 -0.2900 1.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 10 11 1 0 10 25 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 24 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 24 25 1 0 M END > (2057) ST044049 > (2057) C19H19BrN2O3 > (2057) 403.275543212891 > (2057) > (2057) 26 > (2057) A > (2057) 9 > (2057) MyriaScreenII > (2057) http://myriascreen.com/ > (2057) C(N1CCN(CC1)Cc1cc2OCOc2cc1)(c1cc(Br)ccc1)=O > (2057) 4-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)piperazinyl 3-bromophenyl ketone > (2057) 5 > (2057) 4 > (2057) 2 > (2057) -4.58563041687012 > (2057) 3.14709615707397 > (2057) 3 > (2057) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -1.9500 -0.6000 0.0000 C 0 0 0 0 0 0 -1.0900 -1.2200 0.0000 C 0 0 0 0 0 0 -1.5000 -2.1100 0.0000 O 0 0 0 0 0 0 -0.1000 -1.2200 0.0000 N 0 0 0 0 0 0 0.7900 -0.7200 0.0000 C 0 0 0 0 0 0 1.6600 -1.2200 0.0000 C 0 0 0 0 0 0 2.5300 -0.7200 0.0000 C 0 0 0 0 0 0 2.5300 0.2800 0.0000 C 0 0 0 0 0 0 1.6600 0.7600 0.0000 C 0 0 0 0 0 0 0.7900 0.2400 0.0000 C 0 0 0 0 0 0 3.3900 0.7900 0.0000 N 0 0 0 0 0 0 3.3900 1.8100 0.0000 C 0 0 0 0 0 0 2.5300 2.2700 0.0000 C 0 0 0 0 0 0 4.2700 2.2700 0.0000 O 0 0 0 0 0 0 4.2700 0.2800 0.0000 C 0 0 0 0 0 0 -2.8900 -0.9600 0.0000 C 0 0 0 0 0 0 -3.6600 -0.3100 0.0000 C 0 0 0 0 0 0 -3.4900 0.6700 0.0000 C 0 0 0 0 0 0 -2.5600 1.0100 0.0000 C 0 0 0 0 0 0 -1.7900 0.3800 0.0000 C 0 0 0 0 0 0 -4.2700 1.2900 0.0000 O 0 0 0 0 0 0 -4.1000 2.2800 0.0000 C 0 0 0 0 0 0 -3.0500 -1.9400 0.0000 O 0 0 0 0 0 0 -3.9800 -2.2800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 20 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 11 15 1 0 12 13 1 0 12 14 2 0 16 17 1 0 16 23 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 23 24 1 0 M END > (2058) ST044054 > (2058) C18H20N2O4 > (2058) 328.367889404297 > (2058) > (2058) 26 > (2058) B > (2058) 9 > (2058) MyriaScreenII > (2058) http://myriascreen.com/ > (2058) c1(C(Nc2ccc(N(C(=O)C)C)cc2)=O)c(cc(cc1)OC)OC > (2058) N-{4-[(2,4-dimethoxyphenyl)carbonylamino]phenyl}-N-methylacetamide > (2058) 6 > (2058) 4 > (2058) 3 > (2058) -4.23765516281128 > (2058) 2.67802834510803 > (2058) 4 > (2058) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.4200 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4400 -0.5100 0.0000 C 0 0 0 0 0 0 -1.3200 -0.9800 0.0000 N 0 0 0 0 0 0 -2.3100 -0.9800 0.0000 C 0 0 0 0 0 0 -3.0800 -0.5500 0.0000 C 0 0 0 0 0 0 -3.8900 -1.1500 0.0000 C 0 0 0 0 0 0 -4.7500 -0.5700 0.0000 C 0 0 0 0 0 0 -4.4300 0.4200 0.0000 C 0 0 0 0 0 0 -3.4100 0.4500 0.0000 O 0 0 0 0 0 0 -2.6900 -1.8500 0.0000 O 0 0 0 0 0 0 1.3000 -0.5300 0.0000 C 0 0 0 0 0 0 1.3000 0.5100 0.0000 C 0 0 0 0 0 0 2.1700 0.9500 0.0000 C 0 0 0 0 0 0 3.0300 0.4700 0.0000 C 0 0 0 0 0 0 3.0300 -0.5300 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.8900 0.9900 0.0000 S 0 0 0 0 0 0 4.4000 0.1100 0.0000 N 0 0 0 0 0 0 4.7500 1.5000 0.0000 O 0 0 0 0 0 0 3.3800 1.8500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 10 2 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 2 0 17 20 2 0 M END > (2059) ST044071 > (2059) C13H14N2O4S > (2059) 294.331237792969 > (2059) > (2059) 26 > (2059) C > (2059) 9 > (2059) MyriaScreenII > (2059) http://myriascreen.com/ > (2059) C(CNC(c1occc1)=O)c1ccc(S(=O)(=O)N)cc1 > (2059) 2-furyl-N-[2-(4-sulfamoylphenyl)ethyl]carboxamide > (2059) 6 > (2059) 4 > (2059) 3 > (2059) -3.29554986953735 > (2059) 0.894507586956024 > (2059) 4 > (2059) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -0.0600 -0.5500 0.0000 C 0 0 0 0 0 0 -1.0600 0.0100 0.0000 C 0 0 0 0 0 0 -1.9500 -0.3800 0.0000 C 0 0 0 0 0 0 -2.7400 0.1900 0.0000 C 0 0 0 0 0 0 -2.6300 1.1500 0.0000 C 0 0 0 0 0 0 -1.7300 1.5500 0.0000 C 0 0 0 0 0 0 -0.9600 0.9700 0.0000 C 0 0 0 0 0 0 -3.6300 -0.2000 0.0000 O 0 0 0 0 0 0 -4.4100 0.3700 0.0000 C 0 0 0 0 0 0 -0.4500 -1.5500 0.0000 O 0 0 0 0 0 0 0.9400 -0.5500 0.0000 N 0 0 0 0 0 0 1.8200 -0.0400 0.0000 C 0 0 0 0 0 0 1.8200 0.9500 0.0000 C 0 0 0 0 0 0 2.6700 -0.5500 0.0000 C 0 0 0 0 0 0 3.5500 -0.0400 0.0000 O 0 0 0 0 0 0 4.4100 -0.5100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 M END > (2060) ST044078 > (2060) C12H17NO3 > (2060) 223.271926879883 > (2060) > (2060) 26 > (2060) D > (2060) 9 > (2060) MyriaScreenII > (2060) http://myriascreen.com/ > (2060) C(NC(COC)C)(c1cc(OC)ccc1)=O > (2060) N-(2-methoxy-isopropyl)(3-methoxyphenyl)carboxamide > (2060) 4 > (2060) 4 > (2060) 5 > (2060) -3.49078965187073 > (2060) 1.85331082344055 > (2060) 3 > (2060) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -0.5600 0.1200 0.0000 C 0 0 0 0 0 0 -1.3400 0.7700 0.0000 C 0 0 0 0 0 0 -2.1700 0.2300 0.0000 C 0 0 0 0 0 0 -3.0600 0.7400 0.0000 C 0 0 0 0 0 0 -3.1000 1.7700 0.0000 C 0 0 0 0 0 0 -2.2000 2.3000 0.0000 C 0 0 0 0 0 0 -1.3500 1.7900 0.0000 C 0 0 0 0 0 0 -2.1600 -0.7400 0.0000 O 0 0 0 0 0 0 -3.0200 -1.2600 0.0000 C 0 0 0 0 0 0 -3.0000 -2.3000 0.0000 C 0 0 0 0 0 0 -0.9500 -0.6600 0.0000 O 0 0 0 0 0 0 0.4300 0.1200 0.0000 N 0 0 0 0 0 0 1.4000 0.3300 0.0000 C 0 0 0 0 0 0 2.0900 -0.3300 0.0000 C 0 0 0 0 0 0 3.1000 0.0300 0.0000 C 0 0 0 0 0 0 1.6500 1.3200 0.0000 C 0 0 0 0 0 0 2.5500 1.6500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 M END > (2061) ST044152 > (2061) C14H21NO2 > (2061) 235.326278686523 > (2061) > (2061) 26 > (2061) E > (2061) 9 > (2061) MyriaScreenII > (2061) http://myriascreen.com/ > (2061) C(c1c(OCC)cccc1)(NC(CC)CC)=O > (2061) (2-ethoxyphenyl)-N-(ethylpropyl)carboxamide > (2061) 3 > (2061) 4 > (2061) 6 > (2061) -4.30808067321777 > (2061) 4.21795320510864 > (2061) 2 > (2061) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 1.4900 -1.0100 0.0000 C 0 0 0 0 0 0 0.6300 -0.5100 0.0000 C 0 0 0 0 0 0 -0.2600 -0.9900 0.0000 N 0 0 0 0 0 0 -1.2500 -0.9900 0.0000 C 0 0 0 0 0 0 -2.0500 -1.6200 0.0000 C 0 0 0 0 0 0 -3.0100 -1.2500 0.0000 C 0 0 0 0 0 0 -3.1500 -0.2500 0.0000 C 0 0 0 0 0 0 -4.0700 0.1100 0.0000 C 0 0 0 0 0 0 -4.8700 -0.4800 0.0000 C 0 0 0 0 0 0 -4.7200 -1.4900 0.0000 C 0 0 0 0 0 0 -3.7800 -1.8500 0.0000 C 0 0 0 0 0 0 -5.8200 -0.1000 0.0000 Br 0 0 0 0 0 0 -1.5800 -0.1100 0.0000 O 0 0 0 0 0 0 2.3800 -0.5400 0.0000 C 0 0 0 0 0 0 3.2300 -1.0100 0.0000 C 0 0 0 0 0 0 4.1000 -0.5400 0.0000 C 0 0 0 0 0 0 4.1000 0.4600 0.0000 C 0 0 0 0 0 0 3.2300 0.9400 0.0000 C 0 0 0 0 0 0 2.3800 0.5000 0.0000 C 0 0 0 0 0 0 4.9500 0.9700 0.0000 S 0 0 0 0 0 0 5.4800 0.1100 0.0000 N 0 0 0 0 0 0 5.8200 1.5000 0.0000 O 0 0 0 0 0 0 4.4400 1.8500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 20 22 2 0 20 23 2 0 M END > (2062) ST044162 > (2062) C16H17BrN2O3S > (2062) 397.292663574219 > (2062) > (2062) 26 > (2062) F > (2062) 9 > (2062) MyriaScreenII > (2062) http://myriascreen.com/ > (2062) C(CNC(=O)Cc1ccc(cc1)Br)c1ccc(S(=O)(=O)N)cc1 > (2062) 2-(4-bromophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide > (2062) 5 > (2062) 4 > (2062) 3 > (2062) -4.40263223648071 > (2062) 3.48813891410828 > (2062) 3 > (2062) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.9700 0.1000 0.0000 C 0 0 0 0 0 0 2.7700 -0.4700 0.0000 C 0 0 0 0 0 0 3.5800 0.1300 0.0000 C 0 0 0 0 0 0 4.5600 -0.1700 0.0000 C 0 0 0 0 0 0 3.2600 1.0500 0.0000 O 0 0 0 0 0 0 2.2800 1.0500 0.0000 N 0 0 0 0 0 0 1.0000 -0.1900 0.0000 N 0 0 0 0 0 0 0.0100 -0.1900 0.0000 C 0 0 0 0 0 0 -0.7900 -0.8300 0.0000 C 0 0 0 0 0 0 -1.7600 -0.4500 0.0000 C 0 0 0 0 0 0 -2.5200 -1.0500 0.0000 C 0 0 0 0 0 0 -3.4700 -0.6900 0.0000 C 0 0 0 0 0 0 -3.6200 0.3100 0.0000 C 0 0 0 0 0 0 -2.8200 0.9100 0.0000 C 0 0 0 0 0 0 -1.9000 0.5500 0.0000 C 0 0 0 0 0 0 -4.5600 0.7000 0.0000 Br 0 0 0 0 0 0 -0.3200 0.6900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 7 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (2063) ST044165 > (2063) C12H11BrN2O2 > (2063) 295.135620117188 > (2063) > (2063) 26 > (2063) G > (2063) 9 > (2063) MyriaScreenII > (2063) http://myriascreen.com/ > (2063) c1(noc(c1)C)NC(=O)Cc1ccc(cc1)Br > (2063) 2-(4-bromophenyl)-N-(5-methylisoxazol-3-yl)acetamide > (2063) 4 > (2063) 4 > (2063) 1 > (2063) -3.93554401397705 > (2063) 3.16389107704163 > (2063) 2 > (2063) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.8600 -0.9900 0.0000 C 0 0 0 0 0 0 0.0100 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8800 -0.9600 0.0000 N 0 0 0 0 0 0 -1.8800 -0.9600 0.0000 C 0 0 0 0 0 0 -2.5200 -0.1700 0.0000 C 0 0 0 0 0 0 -3.5000 -0.3300 0.0000 C 0 0 0 0 0 0 -3.6600 -1.0900 0.0000 C 0 0 0 0 0 0 -5.1800 -0.8000 0.0000 C 0 0 0 0 0 0 -5.0400 -0.0300 0.0000 C 0 0 0 0 0 0 -4.1800 0.3200 0.0000 S 0 0 0 0 0 0 -2.3100 -1.8800 0.0000 O 0 0 0 0 0 0 1.7400 -0.5100 0.0000 C 0 0 0 0 0 0 1.7400 0.5200 0.0000 C 0 0 0 0 0 0 2.6100 0.9800 0.0000 C 0 0 0 0 0 0 3.4600 0.4900 0.0000 C 0 0 0 0 0 0 3.4600 -0.5100 0.0000 C 0 0 0 0 0 0 2.6100 -0.9900 0.0000 C 0 0 0 0 0 0 4.3300 1.0100 0.0000 S 0 0 0 0 0 0 4.8400 0.1300 0.0000 N 0 0 0 0 0 0 5.1800 1.5200 0.0000 O 0 0 0 0 0 0 3.8100 1.8800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 11 2 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 18 19 1 0 18 20 2 0 18 21 2 0 M END > (2064) ST044176 > (2064) C14H16N2O3S2 > (2064) 324.424713134766 > (2064) > (2064) 26 > (2064) H > (2064) 9 > (2064) MyriaScreenII > (2064) http://myriascreen.com/ > (2064) C(CNC(Cc1sccc1)=O)c1ccc(S(=O)(=O)N)cc1 > (2064) N-[2-(4-sulfamoylphenyl)ethyl]-2-(2-thienyl)acetamide > (2064) 5 > (2064) 4 > (2064) 4 > (2064) -3.92446970939636 > (2064) 2.37439513206482 > (2064) 3 > (2064) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.5300 2.2100 0.0000 C 0 0 0 0 0 0 1.2800 2.8700 0.0000 C 0 0 0 0 0 0 1.9500 2.1300 0.0000 C 0 0 0 0 0 0 2.0300 3.5400 0.0000 C 0 0 0 0 0 0 0.6100 3.6200 0.0000 C 0 0 0 0 0 0 -0.3700 3.4200 0.0000 C 0 0 0 0 0 0 -0.4100 2.5200 0.0000 O 0 0 0 0 0 0 0.7400 1.2300 0.0000 N 0 0 0 0 0 0 0.0000 0.5600 0.0000 C 0 0 0 0 0 0 0.2100 -0.4200 0.0000 C 0 0 0 0 0 0 -0.5300 -1.0800 0.0000 C 0 0 0 0 0 0 -0.3300 -2.0600 0.0000 C 0 0 0 0 0 0 0.6200 -2.3700 0.0000 C 0 0 0 0 0 0 1.3700 -1.7000 0.0000 C 0 0 0 0 0 0 1.1600 -0.7200 0.0000 C 0 0 0 0 0 0 0.6200 -3.3700 0.0000 O 0 0 0 0 0 0 -0.3300 -3.6800 0.0000 C 0 0 0 0 0 0 -0.9200 -2.8700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 M END > (2065) ST044195 > (2065) C14H19NO3 > (2065) 249.309799194336 > (2065) > (2065) 26 > (2065) A > (2065) 10 > (2065) MyriaScreenII > (2065) http://myriascreen.com/ > (2065) C(NCc1cc2OCOc2cc1)(C(CC)(C)C)=O > (2065) N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)-2,2-dimethylbutanamide > (2065) 4 > (2065) 4 > (2065) 4 > (2065) -4.2214879989624 > (2065) 3.94756412506104 > (2065) 3 > (2065) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -5.8700 -0.9300 0.0000 C 0 0 0 0 0 0 -5.4700 -1.7900 0.0000 C 0 0 0 0 0 0 -4.5300 -1.8600 0.0000 C 0 0 0 0 0 0 -3.9800 -1.1100 0.0000 C 0 0 0 0 0 0 -4.3800 -0.2700 0.0000 C 0 0 0 0 0 0 -5.3200 -0.1800 0.0000 C 0 0 0 0 0 0 -2.9500 -0.6600 0.0000 O 0 0 0 0 0 0 -2.3100 -1.5600 0.0000 C 0 0 0 0 0 0 -1.1900 -0.9700 0.0000 C 0 0 0 0 0 0 -0.2000 -0.9700 0.0000 N 0 0 0 0 0 0 0.6900 -0.4900 0.0000 C 0 0 0 0 0 0 1.5400 -1.0000 0.0000 C 0 0 0 0 0 0 2.4300 -0.5300 0.0000 C 0 0 0 0 0 0 3.2900 -1.0000 0.0000 C 0 0 0 0 0 0 4.1500 -0.5300 0.0000 C 0 0 0 0 0 0 4.1500 0.4700 0.0000 C 0 0 0 0 0 0 3.2900 0.9500 0.0000 C 0 0 0 0 0 0 2.4300 0.5000 0.0000 C 0 0 0 0 0 0 5.0000 0.9900 0.0000 S 0 0 0 0 0 0 5.5300 0.1100 0.0000 N 0 0 0 0 0 0 5.8700 1.5000 0.0000 O 0 0 0 0 0 0 4.4900 1.8600 0.0000 O 0 0 0 0 0 0 -1.6500 -0.2000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 23 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 19 21 2 0 19 22 2 0 M END > (2066) ST044220 > (2066) C16H18N2O4S > (2066) 334.39599609375 > (2066) > (2066) 26 > (2066) B > (2066) 10 > (2066) MyriaScreenII > (2066) http://myriascreen.com/ > (2066) c1ccc(OCC(NCCc2ccc(S(=O)(=O)N)cc2)=O)cc1 > (2066) 2-phenoxy-N-[2-(4-sulfamoylphenyl)ethyl]acetamide > (2066) 6 > (2066) 4 > (2066) 4 > (2066) -3.8861300945282 > (2066) 2.03196573257446 > (2066) 4 > (2066) 3 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 4.2300 -3.0200 0.0000 C 0 0 0 0 0 0 3.3700 -2.5300 0.0000 O 0 0 0 0 0 0 3.3700 -1.5300 0.0000 C 0 0 0 0 0 0 4.2300 -1.0200 0.0000 C 0 0 0 0 0 0 4.2300 -0.0200 0.0000 C 0 0 0 0 0 0 3.3700 0.4900 0.0000 C 0 0 0 0 0 0 2.5100 -0.0200 0.0000 C 0 0 0 0 0 0 1.6200 0.5100 0.0000 C 0 0 0 0 0 0 1.6200 1.5400 0.0000 O 0 0 0 0 0 0 0.7400 0.0500 0.0000 N 0 0 0 0 0 0 -0.1000 0.5700 0.0000 C 0 0 0 0 0 0 -0.0700 1.5800 0.0000 C 0 0 0 0 0 0 -0.9200 2.1200 0.0000 C 0 0 0 0 0 0 -1.8000 1.6500 0.0000 C 0 0 0 0 0 0 -1.8500 0.6500 0.0000 C 0 0 0 0 0 0 -1.0000 0.1100 0.0000 C 0 0 0 0 0 0 -2.6400 2.1800 0.0000 S 0 0 0 0 0 0 -2.0900 3.0200 0.0000 O 0 0 0 0 0 0 -3.1700 1.3200 0.0000 O 0 0 0 0 0 0 -3.4700 2.7000 0.0000 N 0 0 0 0 0 0 -4.3400 2.2400 0.0000 C 0 0 0 0 0 0 -4.4600 1.2700 0.0000 C 0 0 0 0 0 0 -5.4600 1.0700 0.0000 C 0 0 0 0 0 0 -5.8800 0.1600 0.0000 C 0 0 0 0 0 0 -5.9400 1.9400 0.0000 O 0 0 0 0 0 0 -5.2600 2.6700 0.0000 N 0 0 0 0 0 0 2.5100 -1.0200 0.0000 C 0 0 0 0 0 0 5.0900 0.4600 0.0000 O 0 0 0 0 0 0 5.9400 -0.0500 0.0000 C 0 0 0 0 0 0 5.0900 -1.5000 0.0000 O 0 0 0 0 0 0 5.9400 -1.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 27 1 0 4 5 1 0 4 30 1 0 5 6 2 0 5 28 1 0 6 7 1 0 7 8 1 0 7 27 2 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 2 0 17 19 2 0 17 20 1 0 20 21 1 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 28 29 1 0 30 31 1 0 M END > (2067) ST044238 > (2067) C20H21N3O7S > (2067) 447.46875 > (2067) > (2067) 26 > (2067) C > (2067) 10 > (2067) MyriaScreenII > (2067) http://myriascreen.com/ > (2067) COc1c(OC)c(cc(C(Nc2ccc(S(Nc3noc(c3)C)(=O)=O)cc2)=O)c1)OC > (2067) N-(4-{[(5-methylisoxazol-3-yl)amino]sulfonyl}phenyl)(3,4,5-trimethoxyphenyl)ca rboxamide > (2067) 10 > (2067) 4 > (2067) 2 > (2067) -4.48358058929443 > (2067) 2.53205752372742 > (2067) 7 > (2067) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 2.4600 -1.2400 0.0000 N 0 0 0 0 0 0 3.9300 -0.4200 0.0000 C 0 0 0 0 0 0 4.8900 -0.4200 0.0000 C 0 0 0 0 0 0 5.3000 0.4800 0.0000 O 0 0 0 0 0 0 5.3400 -1.2600 0.0000 O 0 0 0 0 0 0 3.4400 0.4400 0.0000 C 0 0 0 0 0 0 2.4800 0.4400 0.0000 S 0 0 0 0 0 0 1.9600 -0.4200 0.0000 C 0 0 0 0 0 0 0.9800 -0.4200 0.0000 C 0 0 0 0 0 0 0.4900 0.4400 0.0000 C 0 0 0 0 0 0 -0.4600 0.4400 0.0000 C 0 0 0 0 0 0 -0.9800 -0.4100 0.0000 C 0 0 0 0 0 0 -1.9200 -0.4100 0.0000 O 0 0 0 0 0 0 -2.4200 0.4200 0.0000 C 0 0 0 0 0 0 -3.3800 0.4200 0.0000 C 0 0 0 0 0 0 -3.8800 -0.4200 0.0000 C 0 0 0 0 0 0 -4.8600 -0.4200 0.0000 C 0 0 0 0 0 0 -5.3300 -1.2600 0.0000 F 0 0 0 0 0 0 -5.3400 0.4200 0.0000 C 0 0 0 0 0 0 -4.8500 1.2600 0.0000 C 0 0 0 0 0 0 -3.8700 1.2600 0.0000 C 0 0 0 0 0 0 -0.4600 -1.2500 0.0000 C 0 0 0 0 0 0 0.4900 -1.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 6 1 0 3 4 2 0 3 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 23 2 0 10 11 2 0 11 12 1 0 12 13 1 0 12 22 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 21 1 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 22 23 1 0 M END > (2068) ST044289 > (2068) C17H16FNO3S > (2068) 333.383392333984 > (2068) > (2068) 26 > (2068) D > (2068) 10 > (2068) MyriaScreenII > (2068) http://myriascreen.com/ > (2068) N1C(C(=O)O)CSC1c1ccc(OCc2cc(F)ccc2)cc1 > (2068) 2-{4-[(3-fluorophenyl)methoxy]phenyl}-1,3-thiazolidine-4-carboxylic acid > (2068) 4 > (2068) 4 > (2068) 4 > (2068) -4.37255334854126 > (2068) 3.91609811782837 > (2068) 3 > (2068) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -3.5400 -1.8600 0.0000 N 0 0 0 0 0 0 -2.6700 -1.3600 0.0000 C 0 0 0 0 0 0 -2.6700 -0.3500 0.0000 C 0 0 0 0 0 0 -1.8100 0.1500 0.0000 C 0 0 0 0 0 0 -0.9400 -0.3500 0.0000 C 0 0 0 0 0 0 -0.0800 0.1500 0.0000 N 0 0 0 0 0 0 -0.0800 1.1500 0.0000 C 0 0 0 0 0 0 0.7800 1.6500 0.0000 C 0 0 0 0 0 0 1.6600 1.1500 0.0000 N 0 0 0 0 0 0 2.5200 1.6500 0.0000 C 0 0 0 0 0 0 3.3900 1.1500 0.0000 C 0 0 0 0 0 0 3.3800 0.1500 0.0000 C 0 0 0 0 0 0 4.2500 -0.3500 0.0000 C 0 0 0 0 0 0 5.1200 0.1500 0.0000 C 0 0 0 0 0 0 5.1100 1.1600 0.0000 C 0 0 0 0 0 0 4.2500 1.6500 0.0000 C 0 0 0 0 0 0 5.9800 -0.3500 0.0000 F 0 0 0 0 0 0 2.5200 2.6500 0.0000 O 0 0 0 0 0 0 1.6600 0.1500 0.0000 C 0 0 0 0 0 0 0.7900 -0.3400 0.0000 C 0 0 0 0 0 0 -0.9400 -1.3600 0.0000 C 0 0 0 0 0 0 -1.8100 -1.8600 0.0000 C 0 0 0 0 0 0 -3.5400 0.1400 0.0000 S 0 0 0 0 0 0 -3.5400 1.1400 0.0000 C 0 0 0 0 0 0 -4.4000 1.6400 0.0000 C 0 0 0 0 0 0 -5.3100 1.2400 0.0000 O 0 0 0 0 0 0 -5.9800 1.9800 0.0000 C 0 0 0 0 0 0 -5.4800 2.8600 0.0000 C 0 0 0 0 0 0 -4.5000 2.6400 0.0000 C 0 0 0 0 0 0 -4.4100 -1.3600 0.0000 O 0 0 0 0 0 0 -3.5400 -2.8600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 30 1 0 1 31 2 0 2 3 2 0 2 22 1 0 3 4 1 0 3 23 1 0 4 5 2 0 5 6 1 0 5 21 1 0 6 7 1 0 6 20 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 19 1 0 10 11 1 0 10 18 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 19 20 1 0 21 22 2 0 23 24 1 0 24 25 1 0 25 26 1 0 25 29 2 0 26 27 1 0 27 28 2 0 28 29 1 0 M CHG 2 1 1 30 -1 M END > (2069) ST044392 > (2069) C22H20FN3O4S > (2069) 441.483032226563 > (2069) > (2069) 26 > (2069) E > (2069) 10 > (2069) MyriaScreenII > (2069) http://myriascreen.com/ > (2069) [N+](c1c(cc(N2CCN(C(c3ccc(cc3)F)=O)CC2)cc1)SCc1occc1)([O-])=O > (2069) 4-fluorophenyl 4-[3-(2-furylmethylthio)-4-nitrophenyl]piperazinyl ketone > (2069) 7 > (2069) 4 > (2069) 3 > (2069) -5.5789852142334 > (2069) 5.43778562545776 > (2069) 4 > (2069) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -3.9000 -0.5000 0.0000 N 0 0 0 0 0 0 -3.0400 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3100 0.0000 0.0000 C 0 0 0 0 0 0 -0.4400 -0.5000 0.0000 N 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 0.4200 1.0000 0.0000 O 0 0 0 0 0 0 1.2900 -0.5000 0.0000 C 0 0 0 0 0 0 2.1500 0.0000 0.0000 N 0 0 0 0 0 0 3.0400 -0.4800 0.0000 C 0 0 0 0 0 0 3.8900 0.0400 0.0000 C 0 0 0 0 0 0 4.7700 -0.4400 0.0000 O 0 0 0 0 0 0 -1.3100 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 C 0 0 0 0 0 0 -3.0400 1.0000 0.0000 C 0 0 0 0 0 0 -4.7700 0.0000 0.0000 O 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 17 2 0 2 3 1 0 2 15 2 0 3 4 2 0 4 5 1 0 4 13 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 2 0 14 15 1 0 M CHG 2 1 1 16 -1 M END > (2070) ST044464 > (2070) C10H13N3O4 > (2070) 239.231033325195 > (2070) > (2070) 26 > (2070) F > (2070) 10 > (2070) MyriaScreenII > (2070) http://myriascreen.com/ > (2070) [N+](c1cc(NC(=O)CNCCO)ccc1)([O-])=O > (2070) 2-[(2-hydroxyethyl)amino]-N-(3-nitrophenyl)acetamide > (2070) 7 > (2070) 4 > (2070) 5 > (2070) -2.50784921646118 > (2070) -0.80839729309082 > (2070) 4 > (2070) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -3.8800 0.5100 0.0000 C 0 0 0 0 0 0 -3.0200 1.0100 0.0000 C 0 0 0 0 0 0 -2.1500 0.5000 0.0000 C 0 0 0 0 0 0 -1.2900 1.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.5000 0.0000 C 0 0 0 0 0 0 0.4400 1.0000 0.0000 C 0 0 0 0 0 0 1.3100 0.5000 0.0000 N 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5100 0.0000 N 0 0 0 0 0 0 3.9000 -1.0100 0.0000 C 0 0 0 0 0 0 4.7600 -0.5100 0.0000 N 0 0 0 0 0 0 5.6200 -1.0100 0.0000 C 0 0 0 0 0 0 5.6200 -2.0100 0.0000 C 0 0 0 0 0 0 4.7500 -2.5100 0.0000 C 0 0 0 0 0 0 3.8900 -2.0100 0.0000 C 0 0 0 0 0 0 3.0400 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0100 0.0000 C 0 0 0 0 0 0 0.4400 2.0000 0.0000 O 0 0 0 0 0 0 -2.1500 -0.4900 0.0000 C 0 0 0 0 0 0 -3.0200 -1.0000 0.0000 C 0 0 0 0 0 0 -3.8800 -0.5000 0.0000 C 0 0 0 0 0 0 -4.7500 -1.0000 0.0000 O 0 0 0 0 0 0 -5.6200 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0200 2.0100 0.0000 O 0 0 0 0 0 0 -2.1500 2.5100 0.0000 C 0 0 0 0 0 0 -4.7500 1.0100 0.0000 O 0 0 0 0 0 0 -4.7500 2.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 22 2 0 1 27 1 0 2 3 2 0 2 25 1 0 3 4 1 0 3 20 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 19 2 0 7 8 1 0 7 18 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 17 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 25 26 1 0 27 28 1 0 M END > (2071) ST044468 > (2071) C21H25N3O4 > (2071) 383.447326660156 > (2071) > (2071) 26 > (2071) G > (2071) 10 > (2071) MyriaScreenII > (2071) http://myriascreen.com/ > (2071) c1(c(c(/C=C\C(N2CCN(c3ncccc3)CC2)=O)ccc1OC)OC)OC > (2071) (2E)-1-(4-(2-pyridyl)piperazinyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one > (2071) 7 > (2071) 4 > (2071) 5 > (2071) -4.72414302825928 > (2071) 3.03551197052002 > (2071) 4 > (2071) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.8600 0.2700 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2200 0.0000 C 0 0 0 0 0 0 -2.6200 0.2900 0.0000 C 0 0 0 0 0 0 -3.4900 -0.2200 0.0000 C 0 0 0 0 0 0 -3.4900 -1.2400 0.0000 C 0 0 0 0 0 0 -2.6200 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2400 0.0000 C 0 0 0 0 0 0 -2.6200 1.2500 0.0000 I 0 0 0 0 0 0 -0.8600 1.2400 0.0000 O 0 0 0 0 0 0 0.0100 -0.2200 0.0000 N 0 0 0 0 0 0 0.8700 0.2900 0.0000 C 0 0 0 0 0 0 1.7400 -0.2200 0.0000 C 0 0 0 0 0 0 2.6200 0.2900 0.0000 C 0 0 0 0 0 0 2.6200 1.2500 0.0000 C 0 0 0 0 0 0 1.7400 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.2400 0.0000 C 0 0 0 0 0 0 3.4900 -0.2200 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 M END > (2072) ST044548 > (2072) C13H9FINO > (2072) 341.123474121094 > (2072) > (2072) 26 > (2072) H > (2072) 10 > (2072) MyriaScreenII > (2072) http://myriascreen.com/ > (2072) C(c1c(I)cccc1)(Nc1cc(F)ccc1)=O > (2072) N-(3-fluorophenyl)(2-iodophenyl)carboxamide > (2072) 2 > (2072) 4 > (2072) 1 > (2072) -4.47209024429321 > (2072) 4.69156551361084 > (2072) 1 > (2072) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -2.3800 -0.0100 0.0000 C 0 0 0 0 0 0 -3.4100 -0.0100 0.0000 C 0 0 0 0 0 0 -3.6900 0.9500 0.0000 O 0 0 0 0 0 0 -2.9300 1.5300 0.0000 C 0 0 0 0 0 0 -2.1000 0.9500 0.0000 C 0 0 0 0 0 0 -2.8600 2.5300 0.0000 C 0 0 0 0 0 0 -4.0100 -0.7900 0.0000 C 0 0 0 0 0 0 -5.0200 -0.6800 0.0000 C 0 0 0 0 0 0 -5.6300 -1.4700 0.0000 C 0 0 0 0 0 0 -5.2300 -2.4000 0.0000 C 0 0 0 0 0 0 -4.2200 -2.5300 0.0000 C 0 0 0 0 0 0 -3.6300 -1.7100 0.0000 C 0 0 0 0 0 0 -1.9000 -0.8600 0.0000 C 0 0 0 0 0 0 -0.8800 -0.8600 0.0000 N 0 0 0 0 0 0 -0.4100 -0.0100 0.0000 C 0 0 0 0 0 0 0.6200 -0.0100 0.0000 C 0 0 0 0 0 0 1.1200 -0.8600 0.0000 N 0 0 0 0 0 0 2.1100 -0.8600 0.0000 C 0 0 0 0 0 0 2.6200 -1.7300 0.0000 C 0 0 0 0 0 0 3.6100 -1.7300 0.0000 C 0 0 0 0 0 0 4.1200 -0.8600 0.0000 C 0 0 0 0 0 0 5.1100 -0.8600 0.0000 N 0 0 0 0 0 0 5.6300 -1.7300 0.0000 O 0 0 0 0 0 0 5.6300 -0.0100 0.0000 O 0 0 0 0 0 0 3.6100 -0.0100 0.0000 C 0 0 0 0 0 0 2.6200 -0.0100 0.0000 C 0 0 0 0 0 0 0.6200 -1.7300 0.0000 C 0 0 0 0 0 0 -0.4100 -1.7300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 14 15 1 0 14 28 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 27 1 0 18 19 1 0 18 26 2 0 19 20 2 0 20 21 1 0 21 22 1 0 21 25 2 0 22 23 1 0 22 24 2 0 25 26 1 0 27 28 1 0 M CHG 2 22 1 23 -1 M END > (2073) ST044559 > (2073) C22H23N3O3 > (2073) 377.443054199219 > (2073) > (2073) 26 > (2073) A > (2073) 11 > (2073) MyriaScreenII > (2073) http://myriascreen.com/ > (2073) c1(c(oc(c1)C)c1ccccc1)CN1CCN(CC1)c1ccc([N+]([O-])=O)cc1 > (2073) 5-methyl-3-{[4-(4-nitrophenyl)piperazinyl]methyl}-2-phenylfuran > (2073) 6 > (2073) 4 > (2073) 1 > (2073) -5.54052925109863 > (2073) 5.83784914016724 > (2073) 3 > (2073) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 2.0700 -2.2500 0.0000 C 0 0 0 0 0 0 1.6000 -3.1100 0.0000 N 0 0 0 0 0 0 0.5900 -3.2200 0.0000 O 0 0 0 0 0 0 2.0400 -4.0100 0.0000 O 0 0 0 0 0 0 1.5700 -1.3900 0.0000 C 0 0 0 0 0 0 0.5800 -1.3900 0.0000 N 0 0 0 0 0 0 0.0700 -0.5200 0.0000 C 0 0 0 0 0 0 -0.9600 -0.5200 0.0000 C 0 0 0 0 0 0 -1.4400 -1.3900 0.0000 N 0 0 0 0 0 0 -2.4600 -1.3900 0.0000 C 0 0 0 0 0 0 -2.9400 -0.5200 0.0000 C 0 0 0 0 0 0 -2.6500 0.4300 0.0000 C 0 0 0 0 0 0 -3.4800 1.0000 0.0000 C 0 0 0 0 0 0 -4.2500 0.4300 0.0000 O 0 0 0 0 0 0 -3.9600 -0.5200 0.0000 C 0 0 0 0 0 0 -4.5700 -1.3100 0.0000 C 0 0 0 0 0 0 -3.5300 1.9900 0.0000 C 0 0 0 0 0 0 -2.6800 2.5600 0.0000 C 0 0 0 0 0 0 -2.7600 3.5600 0.0000 C 0 0 0 0 0 0 -3.6400 4.0100 0.0000 C 0 0 0 0 0 0 -4.4900 3.4300 0.0000 C 0 0 0 0 0 0 -4.4200 2.4300 0.0000 C 0 0 0 0 0 0 -0.9600 -2.2500 0.0000 C 0 0 0 0 0 0 0.0700 -2.2500 0.0000 C 0 0 0 0 0 0 2.0700 -0.5200 0.0000 C 0 0 0 0 0 0 3.0600 -0.5200 0.0000 C 0 0 0 0 0 0 3.5800 -1.3900 0.0000 C 0 0 0 0 0 0 3.0600 -2.2500 0.0000 C 0 0 0 0 0 0 4.5700 -1.3900 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 28 2 0 2 3 1 0 2 4 2 0 5 6 1 0 5 25 2 0 6 7 1 0 6 24 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 23 1 0 10 11 1 0 11 12 1 0 11 15 2 0 12 13 2 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 1 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 M CHG 2 2 1 3 -1 M END > (2074) ST044560 > (2074) C22H22ClN3O3 > (2074) 411.887786865234 > (2074) > (2074) 26 > (2074) B > (2074) 11 > (2074) MyriaScreenII > (2074) http://myriascreen.com/ > (2074) c1([N+]([O-])=O)c(N2CCN(CC2)Cc2cc(c3ccccc3)oc2C)ccc(c1)Cl > (2074) 3-{[4-(4-chloro-2-nitrophenyl)piperazinyl]methyl}-2-methyl-5-phenylfuran > (2074) 6 > (2074) 3 > (2074) 1 > (2074) -5.8164496421814 > (2074) 6.47796297073364 > (2074) 3 > (2074) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 0.8900 3.9300 0.0000 C 0 0 0 0 0 0 0.9300 4.8800 0.0000 C 0 0 0 0 0 0 1.7500 5.2900 0.0000 C 0 0 0 0 0 0 1.8200 6.2500 0.0000 C 0 0 0 0 0 0 2.2400 5.3800 0.0000 C 0 0 0 0 0 0 1.1900 4.8600 0.0000 C 0 0 0 0 0 0 3.0300 4.8600 0.0000 C 0 0 0 0 0 0 2.5300 3.8000 0.0000 C 0 0 0 0 0 0 1.6700 3.3700 0.0000 C 0 0 0 0 0 0 2.5700 4.7500 0.0000 C 0 0 0 0 0 0 0.2600 3.1800 0.0000 C 0 0 0 0 0 0 0.6100 2.2400 0.0000 N 0 0 0 0 0 0 1.6000 2.0600 0.0000 C 0 0 0 0 0 0 1.9500 1.1200 0.0000 C 0 0 0 0 0 0 1.2900 0.3200 0.0000 C 0 0 0 0 0 0 1.6400 -0.5900 0.0000 C 0 0 0 0 0 0 1.0000 -1.3600 0.0000 O 0 0 0 0 0 0 0.0100 -1.1800 0.0000 C 0 0 0 0 0 0 -0.8600 -0.6800 0.0000 C 0 0 0 0 0 0 -0.8600 0.3200 0.0000 C 0 0 0 0 0 0 -1.7300 0.8200 0.0000 C 0 0 0 0 0 0 -2.6000 0.3200 0.0000 C 0 0 0 0 0 0 -3.4700 0.8700 0.0000 Cl 0 0 0 0 0 0 -2.6000 -0.6800 0.0000 C 0 0 0 0 0 0 -1.7300 -1.1800 0.0000 C 0 0 0 0 0 0 2.6300 -0.7600 0.0000 C 0 0 0 0 0 0 3.2700 -0.0300 0.0000 C 0 0 0 0 0 0 2.9300 0.9500 0.0000 C 0 0 0 0 0 0 -0.7300 3.3500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 1 0 1 11 1 0 2 3 1 0 3 4 1 0 3 10 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 11 29 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 28 2 0 15 16 2 0 16 17 1 0 16 26 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 25 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 26 27 2 0 27 28 1 0 M END > (2075) ST044569 > (2075) C26H32ClNO > (2075) 409.998931884766 > (2075) > (2075) 26 > (2075) C > (2075) 11 > (2075) MyriaScreenII > (2075) http://myriascreen.com/ > (2075) C12(CC3CC(C2)CC(C1)C3)C(NCc1cc(OCc2ccc(cc2)Cl)ccc1)C > (2075) (adamantanylethyl)({3-[(4-chlorophenyl)methoxy]phenyl}methyl)amine > (2075) 2 > (2075) 3 > (2075) 5 > (2075) -6.68990039825439 > (2075) 9.24580669403076 > (2075) 1 > (2075) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -3.7700 3.9000 0.0000 C 0 0 0 0 0 0 -4.7700 3.9000 0.0000 C 0 0 0 0 0 0 -5.2800 3.0400 0.0000 N 0 0 0 0 0 0 -4.7700 2.1800 0.0000 C 0 0 0 0 0 0 -3.7700 2.1800 0.0000 C 0 0 0 0 0 0 -3.2600 1.3200 0.0000 C 0 0 0 0 0 0 -3.7700 0.4500 0.0000 O 0 0 0 0 0 0 -2.2700 1.3200 0.0000 N 0 0 0 0 0 0 -1.7600 0.4500 0.0000 C 0 0 0 0 0 0 -0.7700 0.4500 0.0000 N 0 0 0 0 0 0 -0.2600 1.3200 0.0000 C 0 0 0 0 0 0 0.7400 1.3200 0.0000 C 0 0 0 0 0 0 1.2400 0.4500 0.0000 N 0 0 0 0 0 0 0.7400 -0.4000 0.0000 C 0 0 0 0 0 0 -0.2600 -0.4000 0.0000 C 0 0 0 0 0 0 2.2600 0.4500 0.0000 C 0 0 0 0 0 0 2.7900 -0.4000 0.0000 C 0 0 0 0 0 0 3.7800 -0.4000 0.0000 C 0 0 0 0 0 0 4.2900 -1.2600 0.0000 C 0 0 0 0 0 0 3.7800 -2.1200 0.0000 C 0 0 0 0 0 0 2.7900 -2.1200 0.0000 C 0 0 0 0 0 0 2.2800 -1.2600 0.0000 C 0 0 0 0 0 0 4.2700 -2.9900 0.0000 N 0 0 0 0 0 0 5.2800 -3.0600 0.0000 O 0 0 0 0 0 0 3.8400 -3.9000 0.0000 O 0 0 0 0 0 0 -3.2600 3.0400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 26 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 26 2 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 2 0 23 25 1 0 M CHG 2 23 1 25 -1 M END > (2076) ST044592 > (2076) C18H21N5O3 > (2076) 355.396636962891 > (2076) > (2076) 26 > (2076) D > (2076) 11 > (2076) MyriaScreenII > (2076) http://myriascreen.com/ > (2076) c1cncc(C(NCN2CCN(Cc3ccc([N+]([O-])=O)cc3)CC2)=O)c1 > (2076) N-({4-[(4-nitrophenyl)methyl]piperazinyl}methyl)-3-pyridylcarboxamide > (2076) 8 > (2076) 4 > (2076) 2 > (2076) -4.0070743560791 > (2076) 1.45090627670288 > (2076) 3 > (2076) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 0.3300 1.8500 0.0000 N 0 0 0 0 0 0 -0.5500 2.3300 0.0000 O 0 0 0 0 0 0 1.1900 2.3700 0.0000 O 0 0 0 0 0 0 0.3400 0.8500 0.0000 C 0 0 0 0 0 0 -0.6600 0.8500 0.0000 C 0 0 0 0 0 0 -1.1600 -0.0100 0.0000 C 0 0 0 0 0 0 -0.6700 -0.8800 0.0000 C 0 0 0 0 0 0 0.3300 -0.8800 0.0000 C 0 0 0 0 0 0 0.8300 -0.0200 0.0000 C 0 0 0 0 0 0 1.8300 -0.0200 0.0000 S 0 0 0 0 0 0 2.3200 0.8600 0.0000 C 0 0 0 0 0 0 3.3200 0.9700 0.0000 N 0 0 0 0 0 0 3.5200 1.9500 0.0000 N 0 0 0 0 0 0 2.6400 2.4400 0.0000 N 0 0 0 0 0 0 1.9100 1.7700 0.0000 N 0 0 0 0 0 0 3.9900 0.2400 0.0000 C 0 0 0 0 0 0 3.6900 -0.7200 0.0000 C 0 0 0 0 0 0 4.3700 -1.4500 0.0000 C 0 0 0 0 0 0 5.3500 -1.2300 0.0000 C 0 0 0 0 0 0 5.6500 -0.2700 0.0000 C 0 0 0 0 0 0 4.9700 0.4600 0.0000 C 0 0 0 0 0 0 0.8300 -1.7500 0.0000 N 0 0 0 0 0 0 1.8300 -1.7600 0.0000 O 0 0 0 0 0 0 0.3300 -2.6200 0.0000 O 0 0 0 0 0 0 -2.1600 -0.0100 0.0000 C 0 0 0 0 0 0 -2.6600 0.8600 0.0000 O 0 0 0 0 0 0 -3.6600 0.8700 0.0000 C 0 0 0 0 0 0 -4.1500 1.7400 0.0000 C 0 0 0 0 0 0 -5.1500 1.7500 0.0000 C 0 0 0 0 0 0 -5.6500 2.6200 0.0000 C 0 0 0 0 0 0 -2.6700 -0.8700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 6 25 1 0 7 8 2 0 8 9 1 0 8 22 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 15 2 0 12 13 1 0 12 16 1 0 13 14 2 0 14 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 2 0 22 24 1 0 25 26 1 0 25 31 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M CHG 4 1 1 3 -1 22 1 24 -1 M END > (2077) ST044643 > (2077) C18H16N6O6S > (2077) 444.427886962891 > (2077) > (2077) 26 > (2077) E > (2077) 11 > (2077) MyriaScreenII > (2077) http://myriascreen.com/ > (2077) [N+]([O-])(=O)c1c(Sc2n(c3ccccc3)nnn2)c([N+](=O)[O-])cc(c1)C(OCCCC)=O > (2077) butyl 3,5-dinitro-4-(1-phenyl(1,2,3,4-tetraazol-5-ylthio))benzoate > (2077) 12 > (2077) 4 > (2077) 5 > (2077) -5.27492094039917 > (2077) 4.91991949081421 > (2077) 6 > (2077) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -0.4000 0.2500 0.0000 C 0 0 0 0 0 0 -1.2800 0.7500 0.0000 C 0 0 0 0 0 0 -1.2800 1.7500 0.0000 C 0 0 0 0 0 0 -0.4100 2.2400 0.0000 O 0 0 0 0 0 0 -2.1400 2.2600 0.0000 O 0 0 0 0 0 0 -2.1300 0.2500 0.0000 C 0 0 0 0 0 0 -2.1300 -0.7500 0.0000 C 0 0 0 0 0 0 -1.2800 -1.2600 0.0000 C 0 0 0 0 0 0 -1.2800 -2.2600 0.0000 C 0 0 0 0 0 0 -0.4000 -0.7500 0.0000 C 0 0 0 0 0 0 0.4600 -1.2500 0.0000 O 0 0 0 0 0 0 0.7200 -2.2300 0.0000 C 0 0 0 0 0 0 0.0100 -2.9200 0.0000 C 0 0 0 0 0 0 1.6700 -2.5000 0.0000 O 0 0 0 0 0 0 0.4600 0.7500 0.0000 N 0 0 0 0 0 0 1.3400 0.2500 0.0000 O 0 0 0 0 0 0 0.4700 1.1100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 10 1 0 1 15 1 0 2 3 1 0 2 6 1 0 3 4 2 0 3 5 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 15 16 2 0 15 17 1 0 M CHG 2 15 1 17 -1 M END > (2078) ST044652 > (2078) C10H9NO6 > (2078) 239.184600830078 > (2078) > (2078) 26 > (2078) F > (2078) 11 > (2078) MyriaScreenII > (2078) http://myriascreen.com/ > (2078) c1([N+]([O-])=O)c(C(=O)O)ccc(c1OC(=O)C)C > (2078) 3-acetyloxy-4-methyl-2-nitrobenzoic acid > (2078) 7 > (2078) 4 > (2078) 4 > (2078) -3.33151745796204 > (2078) 1.99753630161285 > (2078) 6 > (2078) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -1.2900 -1.9600 0.0000 N 0 0 0 0 0 0 -2.2500 -2.2500 0.0000 C 0 0 0 0 0 0 -2.8300 -1.4600 0.0000 N 0 0 0 0 0 0 -2.2500 -0.6600 0.0000 N 0 0 0 0 0 0 -1.3000 -0.9600 0.0000 C 0 0 0 0 0 0 -0.4500 -0.4600 0.0000 S 0 0 0 0 0 0 -0.4500 0.5400 0.0000 C 0 0 0 0 0 0 0.4200 1.0500 0.0000 C 0 0 0 0 0 0 0.4000 2.0500 0.0000 N 0 0 0 0 0 0 1.2700 2.5800 0.0000 C 0 0 0 0 0 0 1.2700 3.5800 0.0000 C 0 0 0 0 0 0 2.1400 4.0800 0.0000 C 0 0 0 0 0 0 2.3800 5.0600 0.0000 N 0 0 0 0 0 0 3.3500 5.1500 0.0000 N 0 0 0 0 0 0 3.7600 4.2400 0.0000 C 0 0 0 0 0 0 3.0200 3.5800 0.0000 C 0 0 0 0 0 0 3.0100 2.5800 0.0000 C 0 0 0 0 0 0 2.1400 2.0700 0.0000 C 0 0 0 0 0 0 1.2900 0.5500 0.0000 O 0 0 0 0 0 0 -2.5300 -3.2200 0.0000 C 0 0 0 0 0 0 -3.4900 -3.4600 0.0000 C 0 0 0 0 0 0 -3.7600 -4.4200 0.0000 C 0 0 0 0 0 0 -3.0500 -5.1500 0.0000 N 0 0 0 0 0 0 -2.1000 -4.9000 0.0000 C 0 0 0 0 0 0 -1.8300 -3.9400 0.0000 C 0 0 0 0 0 0 -0.5100 -2.5800 0.0000 C 0 0 0 0 0 0 0.4000 -2.1900 0.0000 C 0 0 0 0 0 0 1.2100 -2.8200 0.0000 C 0 0 0 0 0 0 1.0700 -3.8000 0.0000 C 0 0 0 0 0 0 0.1200 -4.1900 0.0000 C 0 0 0 0 0 0 -0.6500 -3.5700 0.0000 C 0 0 0 0 0 0 1.8800 -4.4000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 26 1 0 2 3 2 0 2 20 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 19 2 0 9 10 1 0 10 11 2 0 10 18 1 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 26 27 2 0 26 31 1 0 27 28 1 0 28 29 2 0 29 30 1 0 29 32 1 0 30 31 2 0 M END > (2079) ST044707 > (2079) C23H19N7OS > (2079) 441.516448974609 > (2079) > (2079) 26 > (2079) G > (2079) 11 > (2079) MyriaScreenII > (2079) http://myriascreen.com/ > (2079) n1(c(nnc1SCC(Nc1cc2[nH]ncc2cc1)=O)c1ccncc1)c1ccc(cc1)C > (2079) N-(1H-indazol-6-yl)-2-[4-(4-methylphenyl)-5-(4-pyridyl)(1,2,4-triazol-3-ylthio )]acetamide > (2079) 8 > (2079) 4 > (2079) 3 > (2079) -5.3367166519165 > (2079) 4.79089975357056 > (2079) 1 > (2079) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.1400 -0.7700 0.0000 C 0 0 0 0 0 0 -0.4500 0.0400 0.0000 C 0 0 0 0 0 0 -1.4000 -0.2000 0.0000 C 0 0 0 0 0 0 -1.4100 -1.2300 0.0000 C 0 0 0 0 0 0 -2.3000 -1.7000 0.0000 C 0 0 0 0 0 0 -3.1400 -1.1300 0.0000 C 0 0 0 0 0 0 -3.1200 -0.1800 0.0000 C 0 0 0 0 0 0 -2.2400 0.3100 0.0000 C 0 0 0 0 0 0 -0.4700 -1.5300 0.0000 N 0 0 0 0 0 0 -0.1400 0.9700 0.0000 C 0 0 0 0 0 0 -0.8000 1.7000 0.0000 C 0 0 0 0 0 0 0.8600 1.1600 0.0000 O 0 0 0 0 0 0 1.1400 -0.6900 0.0000 C 0 0 0 0 0 0 1.7100 -1.5300 0.0000 C 0 0 0 0 0 0 2.7100 -1.4500 0.0000 C 0 0 0 0 0 0 3.1400 -0.5400 0.0000 C 0 0 0 0 0 0 2.5800 0.3100 0.0000 C 0 0 0 0 0 0 1.5500 0.2200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 9 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 2 0 10 11 1 0 10 12 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (2080) ST044803 > (2080) C16H13NO > (2080) 235.285354614258 > (2080) > (2080) 26 > (2080) H > (2080) 11 > (2080) MyriaScreenII > (2080) http://myriascreen.com/ > (2080) c1(c(c2ccccc2[nH]1)C(=O)C)c1ccccc1 > (2080) 3-acetyl-2-phenylindole > (2080) 2 > (2080) 4 > (2080) 1 > (2080) -4.43327569961548 > (2080) 4.22211313247681 > (2080) 1 > (2080) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -5.2000 0.0000 0.0000 C 0 0 0 0 0 0 -5.2000 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 N 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.5000 0.0000 O 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 4.3300 -1.5000 0.0000 C 0 0 0 0 0 0 5.2000 -1.0000 0.0000 C 0 0 0 0 0 0 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 21 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (2081) R371637 > (2081) C17H30N2O2 > (2081) 294.437469482422 > (2081) > (2081) 27 > (2081) A > (2081) 2 > (2081) MyriaScreenII > (2081) http://myriascreen.com/ > (2081) C1CCCC(C1)C(NCCCNC(=O)C1CCCCC1)=O > (2081) cyclohexyl-N-[3-(cyclohexylcarbonylamino)propyl]carboxamide > (2081) 4 > (2081) 4 > (2081) 6 > (2081) -5.02513408660889 > (2081) 5.83234834671021 > (2081) 2 > (2081) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 22 0 0 0 0 0 0 0 0999 V2000 -2.1900 -1.7700 0.0000 C 0 0 0 0 0 0 -3.0600 -1.2600 0.0000 C 0 0 0 0 0 0 -3.0600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1900 0.2500 0.0000 C 0 0 0 0 0 0 -1.3100 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3100 -1.2600 0.0000 C 0 0 0 0 0 0 -0.4400 -0.7600 0.0000 C 0 0 0 0 0 0 -0.4400 -1.7700 0.0000 N 0 0 0 0 0 0 0.4400 -2.2700 0.0000 C 0 0 0 0 0 0 1.3100 -1.7700 0.0000 C 0 0 0 0 0 0 2.1800 -2.2700 0.0000 C 0 0 0 0 0 0 2.1800 -3.2800 0.0000 C 0 0 0 0 0 0 1.3100 -3.7900 0.0000 C 0 0 0 0 0 0 0.3000 -3.7900 0.0000 C 0 0 0 0 0 0 0.1400 -2.9900 0.0000 C 0 0 0 0 0 0 -0.5700 -2.2700 0.0000 C 0 0 0 0 0 0 1.0100 -2.4800 0.0000 C 0 0 0 0 0 0 0.7000 -3.2500 0.0000 C 0 0 0 0 0 0 0.4400 -0.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 19 2 0 8 9 1 0 9 10 1 0 9 16 1 0 9 18 1 0 10 11 1 0 11 12 1 0 11 17 1 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 15 17 1 0 M END > (2082) R371696 > (2082) C17H27NO > (2082) 261.407531738281 > (2082) > (2082) 27 > (2082) B > (2082) 2 > (2082) MyriaScreenII > (2082) http://myriascreen.com/ > (2082) C1CCCC(C1)C(NC12CC3CC(CC(C1)C3)C2)=O > (2082) N-adamantanylcyclohexylcarboxamide > (2082) 2 > (2082) 3 > (2082) 1 > (2082) -5.1744966506958 > (2082) 6.61502170562744 > (2082) 1 > (2082) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 N 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 N 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 N 0 0 0 0 0 0 4.3300 0.5000 0.0000 C 0 0 0 0 0 0 5.2000 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 4.3300 2.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 -4.3300 -2.5000 0.0000 C 0 0 0 0 0 0 -5.2000 -2.0000 0.0000 C 0 0 0 0 0 0 -5.2000 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 10 19 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (2083) R372285 > (2083) C20H29N3O > (2083) 327.469879150391 > (2083) > (2083) 27 > (2083) C > (2083) 2 > (2083) MyriaScreenII > (2083) http://myriascreen.com/ > (2083) c12c(cccc1NC(NC(CCCN(CC)CC)C)=O)cccc2 > (2083) {[4-(diethylamino)-1-methylbutyl]amino}-N-naphthylcarboxamide > (2083) 4 > (2083) 4 > (2083) 6 > (2083) -5.29262590408325 > (2083) 5.76964902877808 > (2083) 1 > (2083) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.9700 0.0000 C 0 0 0 0 0 0 1.2600 -0.9700 0.0000 O 0 0 0 0 0 0 2.1000 -0.4800 0.0000 C 0 0 0 0 0 0 2.9300 -0.9700 0.0000 C 0 0 0 0 0 0 3.7700 -0.4800 0.0000 O 0 0 0 0 0 0 2.9300 -1.9400 0.0000 O 0 0 0 0 0 0 2.1000 0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9700 0.0000 O 0 0 0 0 0 0 -2.9300 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9300 0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 1.9400 0.0000 C 0 0 0 0 0 0 -3.7700 1.9400 0.0000 C 0 0 0 0 0 0 -3.7700 0.9700 0.0000 C 0 0 0 0 0 0 -3.7700 -0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 16 1 0 2 3 2 0 2 13 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 13 14 1 0 14 15 1 0 14 20 2 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (2084) R372641 > (2084) C15H14O5 > (2084) 274.273162841797 > (2084) > (2084) 27 > (2084) D > (2084) 2 > (2084) MyriaScreenII > (2084) http://myriascreen.com/ > (2084) c12c(cc(cc1)OC(C(=O)O)C)oc(c1c2CCC1)=O > (2084) 2-(4-oxo-1,2,3-trihydrocyclopenta[1,2-c]chromen-7-yloxy)propanoic acid > (2084) 5 > (2084) 4 > (2084) 4 > (2084) -3.89835929870605 > (2084) 3.02031278610229 > (2084) 5 > (2084) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.7300 0.0000 N 0 0 0 0 0 0 -1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 -2.1900 0.0000 N 0 0 0 0 0 0 0.4200 -1.7000 0.0000 C 0 0 0 0 0 0 0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.7300 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 0.4200 2.1900 0.0000 C 0 0 0 0 0 0 -0.4200 2.6700 0.0000 C 0 0 0 0 0 0 -1.2600 2.1900 0.0000 C 0 0 0 0 0 0 -1.2600 1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 3.6500 0.0000 Cl 0 0 0 0 0 0 1.2600 0.7300 0.0000 Cl 0 0 0 0 0 0 1.2600 -2.1900 0.0000 C 0 0 0 0 0 0 1.2600 -3.1600 0.0000 C 0 0 0 0 0 0 2.1100 -3.6500 0.0000 C 0 0 0 0 0 0 2.9500 -3.1600 0.0000 C 0 0 0 0 0 0 2.9500 -2.1900 0.0000 C 0 0 0 0 0 0 2.1100 -1.7000 0.0000 C 0 0 0 0 0 0 -2.1100 -2.1900 0.0000 N 0 0 0 0 0 0 -2.9500 -1.7000 0.0000 C 0 0 0 0 0 0 -2.9500 -0.7300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 1 0 2 21 2 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 1 0 22 23 2 0 M END > (2085) R372919 > (2085) C17H12Cl2N4 > (2085) 343.214630126953 > (2085) > (2085) 27 > (2085) E > (2085) 2 > (2085) MyriaScreenII > (2085) http://myriascreen.com/ > (2085) n12c(NC(=CC1c1c(cc(cc1)Cl)Cl)c1ccccc1)ncn2 > (2085) 7-(2,4-dichlorophenyl)-5-phenyl-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidine > (2085) 4 > (2085) 4 > (2085) 1 > (2085) -4.92885589599609 > (2085) 4.99454545974731 > (2085) 0 > (2085) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.2400 0.0000 N 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7000 0.0000 N 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 1.7000 0.0000 C 0 0 0 0 0 0 0.4200 2.6700 0.0000 C 0 0 0 0 0 0 -0.4200 3.1600 0.0000 C 0 0 0 0 0 0 -1.2600 2.6700 0.0000 C 0 0 0 0 0 0 -1.2600 1.7000 0.0000 C 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 1.2600 -2.6700 0.0000 C 0 0 0 0 0 0 2.1000 -3.1600 0.0000 C 0 0 0 0 0 0 2.9400 -2.6700 0.0000 C 0 0 0 0 0 0 2.9400 -1.7000 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 O 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 N 0 0 0 0 0 0 -2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 1 0 2 3 1 0 2 20 2 0 3 4 1 0 4 5 2 0 4 13 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 1 0 21 22 2 0 M END > (2086) R373273 > (2086) C17H14N4O > (2086) 290.324523925781 > (2086) > (2086) 27 > (2086) F > (2086) 2 > (2086) MyriaScreenII > (2086) http://myriascreen.com/ > (2086) n12c(NC(=CC1c1ccccc1)c1ccccc1O)ncn2 > (2086) 2-(7-phenyl-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidin-5-yl)phenol > (2086) 5 > (2086) 4 > (2086) 2 > (2086) -4.21308565139771 > (2086) 3.38326907157898 > (2086) 1 > (2086) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -4.7600 0.7500 0.0000 C 0 0 0 0 0 0 -4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 N 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 O 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 N 0 0 0 0 0 0 1.3000 1.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 4.7600 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 O 0 0 0 0 0 0 -0.4300 2.2500 0.0000 O 0 0 0 0 0 0 -2.1700 2.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 23 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 1 0 M END > (2087) R373591 > (2087) C16H19N3O4 > (2087) 317.344665527344 > (2087) > (2087) 27 > (2087) G > (2087) 2 > (2087) MyriaScreenII > (2087) http://myriascreen.com/ > (2087) c1ccc2c(c1)c(c(c(n2CC)=O)C(NNC(CCC)=O)=O)O > (2087) N-[(1-ethyl-4-hydroxy-2-oxo-3-hydroquinolyl)carbonylamino]butanamide > (2087) 7 > (2087) 4 > (2087) 6 > (2087) -3.3782057762146 > (2087) 0.651848077774048 > (2087) 4 > (2087) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -3.5700 0.7300 0.0000 C 0 0 0 0 0 0 -3.5700 1.7100 0.0000 C 0 0 0 0 0 0 -2.7200 2.2000 0.0000 C 0 0 0 0 0 0 -1.8700 1.7100 0.0000 C 0 0 0 0 0 0 -1.8700 0.7300 0.0000 C 0 0 0 0 0 0 -2.3600 -0.1100 0.0000 C 0 0 0 0 0 0 -3.1100 0.1400 0.0000 C 0 0 0 0 0 0 -4.0600 -0.1100 0.0000 C 0 0 0 0 0 0 -3.1100 1.1200 0.0000 C 0 0 0 0 0 0 -2.6200 0.4800 0.0000 C 0 0 0 0 0 0 -1.0300 0.2400 0.0000 C 0 0 0 0 0 0 -0.1800 0.7300 0.0000 C 0 0 0 0 0 0 0.6700 0.2400 0.0000 S 0 0 0 0 0 0 0.6700 -0.7300 0.0000 C 0 0 0 0 0 0 -0.1800 -1.2200 0.0000 N 0 0 0 0 0 0 1.5200 -1.2200 0.0000 N 0 0 0 0 0 0 2.3600 -0.7300 0.0000 C 0 0 0 0 0 0 2.3600 0.2400 0.0000 C 0 0 0 0 0 0 1.5200 0.7300 0.0000 N 0 0 0 0 0 0 3.2100 0.7300 0.0000 O 0 0 0 0 0 0 3.2100 -1.2200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 5 10 1 0 5 11 1 0 6 7 1 0 7 8 1 0 7 9 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 17 21 2 0 18 19 1 0 18 20 2 0 M END > (2088) R374296 > (2088) C15H19N3O2S > (2088) 305.40087890625 > (2088) > (2088) 27 > (2088) H > (2088) 2 > (2088) MyriaScreenII > (2088) http://myriascreen.com/ > (2088) C12CC3CC(CC(C1)C3)(C2)c1csc(n1)NC(C(N)=O)=O > (2088) N-(4-adamantanyl(1,3-thiazol-2-yl))carbamoylcarboxamide > (2088) 5 > (2088) 4 > (2088) 1 > (2088) -3.90653347969055 > (2088) 2.76537919044495 > (2088) 2 > (2088) 3 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -3.2800 1.1800 0.0000 C 0 0 0 0 0 0 -3.2800 0.2400 0.0000 C 0 0 0 0 0 0 -2.4600 -0.2400 0.0000 S 0 0 0 0 0 0 -1.6400 0.2400 0.0000 C 0 0 0 0 0 0 -1.6400 1.1800 0.0000 N 0 0 0 0 0 0 -0.8200 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 1.6400 0.2400 0.0000 N 0 0 0 0 0 0 2.4600 -0.2400 0.0000 C 0 0 0 0 0 0 3.2800 0.2400 0.0000 C 0 0 0 0 0 0 0.8200 -1.1800 0.0000 O 0 0 0 0 0 0 0.0000 1.1800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 13 2 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 1 0 M END > (2089) R374792 > (2089) C7H9N3O2S > (2089) 199.233474731445 > (2089) > (2089) 27 > (2089) A > (2089) 3 > (2089) MyriaScreenII > (2089) http://myriascreen.com/ > (2089) c1csc(n1)NC(C(NCC)=O)=O > (2089) N'-ethyl-N-(1,3-thiazol-2-yl)ethane-1,2-diamide > (2089) 5 > (2089) 4 > (2089) 2 > (2089) -2.56633639335632 > (2089) -0.232588246464729 > (2089) 2 > (2089) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 4.9100 5.6300 0.0000 C 0 0 0 0 0 0 5.2500 4.7100 0.0000 C 0 0 0 0 0 0 4.6200 3.9600 0.0000 C 0 0 0 0 0 0 3.6500 4.1300 0.0000 C 0 0 0 0 0 0 3.3200 5.0500 0.0000 C 0 0 0 0 0 0 3.4900 6.0100 0.0000 C 0 0 0 0 0 0 4.2800 6.0300 0.0000 C 0 0 0 0 0 0 5.0800 6.6000 0.0000 C 0 0 0 0 0 0 4.6200 5.1100 0.0000 C 0 0 0 0 0 0 3.9400 5.5400 0.0000 C 0 0 0 0 0 0 2.3500 5.2200 0.0000 C 0 0 0 0 0 0 1.7200 4.4600 0.0000 C 0 0 0 0 0 0 0.7600 4.6300 0.0000 S 0 0 0 0 0 0 0.4200 5.5500 0.0000 C 0 0 0 0 0 0 1.0500 6.3100 0.0000 N 0 0 0 0 0 0 -0.5500 5.7200 0.0000 N 0 0 0 0 0 0 -1.1800 4.9700 0.0000 C 0 0 0 0 0 0 -0.8400 4.0500 0.0000 C 0 0 0 0 0 0 0.1300 3.8800 0.0000 N 0 0 0 0 0 0 0.4600 2.9600 0.0000 C 0 0 0 0 0 0 1.0900 2.2100 0.0000 C 0 0 0 0 0 0 1.9400 1.7200 0.0000 C 0 0 0 0 0 0 -1.4700 3.3000 0.0000 O 0 0 0 0 0 0 -2.1400 5.1400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 5 10 1 0 5 11 1 0 6 7 1 0 7 8 1 0 7 9 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 17 24 2 0 18 19 1 0 18 23 2 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (2090) R374997 > (2090) C18H25N3O2S > (2090) 347.481506347656 > (2090) > (2090) 27 > (2090) B > (2090) 3 > (2090) MyriaScreenII > (2090) http://myriascreen.com/ > (2090) C12CC3CC(CC(C1)C3)(C2)c1csc(n1)NC(C(NCCC)=O)=O > (2090) N-(4-adamantanyl(1,3-thiazol-2-yl))-N'-propylethane-1,2-diamide > (2090) 5 > (2090) 4 > (2090) 3 > (2090) -4.79986906051636 > (2090) 4.56016969680786 > (2090) 2 > (2090) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 9.3800 -5.8600 0.0000 C 0 0 0 0 0 0 9.7200 -6.7800 0.0000 C 0 0 0 0 0 0 9.0900 -7.5300 0.0000 C 0 0 0 0 0 0 8.1200 -7.3600 0.0000 C 0 0 0 0 0 0 7.7800 -6.4400 0.0000 C 0 0 0 0 0 0 7.9500 -5.4700 0.0000 C 0 0 0 0 0 0 8.7400 -5.4500 0.0000 C 0 0 0 0 0 0 9.5500 -4.8900 0.0000 C 0 0 0 0 0 0 9.0800 -6.3800 0.0000 C 0 0 0 0 0 0 8.4000 -5.9500 0.0000 C 0 0 0 0 0 0 6.8100 -6.2700 0.0000 C 0 0 0 0 0 0 6.4800 -5.3500 0.0000 C 0 0 0 0 0 0 5.5100 -5.1800 0.0000 S 0 0 0 0 0 0 4.8800 -5.9300 0.0000 C 0 0 0 0 0 0 5.2200 -6.8600 0.0000 N 0 0 0 0 0 0 3.9100 -5.7600 0.0000 N 0 0 0 0 0 0 3.2800 -6.5200 0.0000 C 0 0 0 0 0 0 2.3100 -6.3500 0.0000 C 0 0 0 0 0 0 1.6800 -7.1000 0.0000 N 0 0 0 0 0 0 2.0200 -8.0200 0.0000 C 0 0 0 0 0 0 2.6500 -8.7800 0.0000 C 0 0 0 0 0 0 3.5000 -9.2700 0.0000 N 0 0 0 0 0 0 4.3500 -8.7800 0.0000 C 0 0 0 0 0 0 3.5000 -10.2500 0.0000 C 0 0 0 0 0 0 1.9800 -5.4300 0.0000 O 0 0 0 0 0 0 3.6200 -7.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 5 10 1 0 5 11 1 0 6 7 1 0 7 8 1 0 7 9 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 17 26 2 0 18 19 1 0 18 25 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 M END > (2091) R375969 > (2091) C19H28N4O2S > (2091) 376.523071289063 > (2091) > (2091) 27 > (2091) C > (2091) 3 > (2091) MyriaScreenII > (2091) http://myriascreen.com/ > (2091) C12CC3CC(CC(C1)C3)(C2)c1csc(n1)NC(C(NCCN(C)C)=O)=O > (2091) N-(4-adamantanyl(1,3-thiazol-2-yl))-N'-[2-(dimethylamino)ethyl]ethane-1,2-diam ide > (2091) 6 > (2091) 4 > (2091) 3 > (2091) -4.64281272888184 > (2091) 3.48058581352234 > (2091) 2 > (2091) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -4.5500 1.2000 0.0000 C 0 0 0 0 0 0 -4.5500 0.2400 0.0000 C 0 0 0 0 0 0 -3.7300 -0.2400 0.0000 S 0 0 0 0 0 0 -2.9000 0.2400 0.0000 C 0 0 0 0 0 0 -2.9000 1.2000 0.0000 N 0 0 0 0 0 0 -2.0700 -0.2400 0.0000 N 0 0 0 0 0 0 -1.2400 0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 0.4100 0.2400 0.0000 N 0 0 0 0 0 0 1.2400 -0.2400 0.0000 C 0 0 0 0 0 0 2.0700 0.2400 0.0000 C 0 0 0 0 0 0 2.9000 -0.2400 0.0000 C 0 0 0 0 0 0 3.7300 0.2400 0.0000 C 0 0 0 0 0 0 4.5500 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -1.2000 0.0000 O 0 0 0 0 0 0 -1.2400 1.2000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 8 15 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (2092) R376132 > (2092) C10H15N3O2S > (2092) 241.314117431641 > (2092) > (2092) 27 > (2092) D > (2092) 3 > (2092) MyriaScreenII > (2092) http://myriascreen.com/ > (2092) c1csc(n1)NC(C(NCCCCC)=O)=O > (2092) N'-pentyl-N-(1,3-thiazol-2-yl)ethane-1,2-diamide > (2092) 5 > (2092) 4 > (2092) 5 > (2092) -3.25933146476746 > (2092) 1.25863134860992 > (2092) 2 > (2092) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -4.0000 1.1600 0.0000 C 0 0 0 0 0 0 -4.0000 0.2300 0.0000 C 0 0 0 0 0 0 -3.2000 -0.2300 0.0000 S 0 0 0 0 0 0 -2.4000 0.2300 0.0000 C 0 0 0 0 0 0 -2.4000 1.1600 0.0000 N 0 0 0 0 0 0 -1.6000 -0.2300 0.0000 N 0 0 0 0 0 0 -0.8000 0.2300 0.0000 C 0 0 0 0 0 0 0.0000 -0.2300 0.0000 C 0 0 0 0 0 0 0.8000 0.2300 0.0000 N 0 0 0 0 0 0 1.6000 -0.2300 0.0000 C 0 0 0 0 0 0 2.4000 0.2300 0.0000 C 0 0 0 0 0 0 3.2000 -0.2300 0.0000 O 0 0 0 0 0 0 4.0000 0.2300 0.0000 C 0 0 0 0 0 0 4.0000 1.1600 0.0000 C 0 0 0 0 0 0 2.4000 1.1600 0.0000 C 0 0 0 0 0 0 0.0000 -1.1600 0.0000 O 0 0 0 0 0 0 -0.8000 1.1600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 17 2 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (2093) R376140 > (2093) C10H9N3O3S > (2093) 251.265884399414 > (2093) > (2093) 27 > (2093) E > (2093) 3 > (2093) MyriaScreenII > (2093) http://myriascreen.com/ > (2093) c1csc(n1)NC(C(NCc1occc1)=O)=O > (2093) N'-(2-furylmethyl)-N-(1,3-thiazol-2-yl)ethane-1,2-diamide > (2093) 6 > (2093) 4 > (2093) 3 > (2093) -3.00041079521179 > (2093) 0.473930835723877 > (2093) 3 > (2093) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -3.7000 1.1900 0.0000 C 0 0 0 0 0 0 -3.7000 0.2400 0.0000 C 0 0 0 0 0 0 -2.8800 -0.2400 0.0000 S 0 0 0 0 0 0 -2.0600 0.2400 0.0000 C 0 0 0 0 0 0 -2.0600 1.1900 0.0000 N 0 0 0 0 0 0 -1.2300 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 1.2300 0.2400 0.0000 N 0 0 0 0 0 0 2.0600 -0.2400 0.0000 C 0 0 0 0 0 0 2.8800 0.2400 0.0000 C 0 0 0 0 0 0 3.7000 -0.2400 0.0000 O 0 0 0 0 0 0 0.4100 -1.1900 0.0000 O 0 0 0 0 0 0 -0.4100 1.1900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 14 2 0 8 9 1 0 8 13 2 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (2094) R376159 > (2094) C7H9N3O3S > (2094) 215.232879638672 > (2094) > (2094) 27 > (2094) F > (2094) 3 > (2094) MyriaScreenII > (2094) http://myriascreen.com/ > (2094) c1csc(n1)NC(C(NCCO)=O)=O > (2094) N'-(2-hydroxyethyl)-N-(1,3-thiazol-2-yl)ethane-1,2-diamide > (2094) 6 > (2094) 4 > (2094) 4 > (2094) -2.12336373329163 > (2094) -1.63814604282379 > (2094) 3 > (2094) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -1.1900 6.5600 0.0000 C 0 0 0 0 0 0 -0.2200 6.7300 0.0000 C 0 0 0 0 0 0 0.4100 5.9800 0.0000 C 0 0 0 0 0 0 0.0800 5.0600 0.0000 C 0 0 0 0 0 0 -0.8900 4.8800 0.0000 C 0 0 0 0 0 0 -1.8100 5.2200 0.0000 C 0 0 0 0 0 0 -1.6900 6.0000 0.0000 C 0 0 0 0 0 0 -2.1100 6.8900 0.0000 C 0 0 0 0 0 0 -0.7300 6.1700 0.0000 C 0 0 0 0 0 0 -1.2700 5.5800 0.0000 C 0 0 0 0 0 0 -1.2200 3.9600 0.0000 C 0 0 0 0 0 0 -0.5900 3.2100 0.0000 C 0 0 0 0 0 0 -0.9300 2.2900 0.0000 S 0 0 0 0 0 0 -1.8900 2.1200 0.0000 C 0 0 0 0 0 0 -2.5200 2.8700 0.0000 N 0 0 0 0 0 0 -2.2300 1.2000 0.0000 N 0 0 0 0 0 0 -1.6000 0.4500 0.0000 C 0 0 0 0 0 0 -0.6300 0.6200 0.0000 C 0 0 0 0 0 0 -0.3000 1.5400 0.0000 N 0 0 0 0 0 0 0.6700 1.7100 0.0000 C 0 0 0 0 0 0 1.5200 2.2100 0.0000 C 0 0 0 0 0 0 0.0000 -0.1300 0.0000 O 0 0 0 0 0 0 -1.9300 -0.4700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 5 10 1 0 5 11 1 0 6 7 1 0 7 8 1 0 7 9 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 17 23 2 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 1 0 M END > (2095) R376183 > (2095) C17H23N3O2S > (2095) 333.454650878906 > (2095) > (2095) 27 > (2095) G > (2095) 3 > (2095) MyriaScreenII > (2095) http://myriascreen.com/ > (2095) C12CC3CC(CC(C1)C3)(C2)c1csc(n1)NC(C(NCC)=O)=O > (2095) N-(4-adamantanyl(1,3-thiazol-2-yl))-N'-ethylethane-1,2-diamide > (2095) 5 > (2095) 4 > (2095) 2 > (2095) -4.56890726089478 > (2095) 4.06313228607178 > (2095) 2 > (2095) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 19 0 0 0 0 0 0 0 0999 V2000 -5.0000 0.9600 0.0000 C 0 0 0 0 0 0 -5.0000 0.0000 0.0000 C 0 0 0 0 0 0 -4.1700 -0.4800 0.0000 S 0 0 0 0 0 0 -3.3400 0.0000 0.0000 C 0 0 0 0 0 0 -3.3400 0.9600 0.0000 N 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 N 0 0 0 0 0 0 -1.6700 0.0000 0.0000 C 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 1.6700 0.0000 0.0000 C 0 0 0 0 0 0 2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 3.3400 0.0000 0.0000 N 0 0 0 0 0 0 4.1700 -0.4800 0.0000 C 0 0 0 0 0 0 5.0000 0.0000 0.0000 C 0 0 0 0 0 0 3.3400 0.9600 0.0000 C 0 0 0 0 0 0 4.1700 1.4400 0.0000 C 0 0 0 0 0 0 -0.8300 -1.4400 0.0000 O 0 0 0 0 0 0 -1.6700 0.9600 0.0000 O 0 0 0 0 0 0 3.4400 -1.2500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 19 2 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 M END > (2096) R376337 > (2096) C12H21ClN4O2S > (2096) 320.843200683594 > (2096) > (2096) 27 > (2096) H > (2096) 3 > (2096) MyriaScreenII > (2096) http://myriascreen.com/ > (2096) c1csc(n1)NC(C(NCCCN(CC)CC)=O)=O.Cl > (2096) N'-[3-(diethylamino)propyl]-N-(1,3-thiazol-2-yl)ethane-1,2-diamide, chloride > (2096) 6 > (2096) 4 > (2096) 6 > (2096) -3.67120862007141 > (2096) 1.41695690155029 > (2096) 2 > (2096) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -4.6000 1.4500 0.0000 C 0 0 0 0 0 0 -4.6000 0.4800 0.0000 C 0 0 0 0 0 0 -3.7600 0.0000 0.0000 S 0 0 0 0 0 0 -2.9200 0.4800 0.0000 C 0 0 0 0 0 0 -2.9200 1.4500 0.0000 N 0 0 0 0 0 0 -2.0900 0.0000 0.0000 N 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 1.2500 0.0000 0.0000 C 0 0 0 0 0 0 2.0900 0.4800 0.0000 C 0 0 0 0 0 0 2.9200 0.0000 0.0000 N 0 0 0 0 0 0 2.9200 -0.9600 0.0000 C 0 0 0 0 0 0 3.7600 -1.4500 0.0000 C 0 0 0 0 0 0 4.6000 -0.9600 0.0000 O 0 0 0 0 0 0 4.6000 0.0000 0.0000 C 0 0 0 0 0 0 3.7600 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 O 0 0 0 0 0 0 -1.2500 1.4500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 19 2 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (2097) R376426 > (2097) C11H16N4O3S > (2097) 284.339202880859 > (2097) > (2097) 27 > (2097) A > (2097) 4 > (2097) MyriaScreenII > (2097) http://myriascreen.com/ > (2097) c1csc(n1)NC(C(NCCN1CCOCC1)=O)=O > (2097) N'-(2-morpholin-4-ylethyl)-N-(1,3-thiazol-2-yl)ethane-1,2-diamide > (2097) 7 > (2097) 4 > (2097) 3 > (2097) -2.69816064834595 > (2097) -1.22782135009766 > (2097) 3 > (2097) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.1700 -1.7500 0.0000 N 0 0 0 0 0 0 -2.1700 -2.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -3.2500 0.0000 N 0 0 0 0 0 0 -0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 3.2500 0.0000 C 0 0 0 0 0 0 -2.1700 3.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 O 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 O 0 0 0 0 0 0 0.4300 -3.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -3.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 22 2 0 3 4 1 0 4 5 2 0 4 21 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 13 15 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 1 0 M END > (2098) R387959 > (2098) C17H22N2O3 > (2098) 302.373352050781 > (2098) > (2098) 27 > (2098) B > (2098) 4 > (2098) MyriaScreenII > (2098) http://myriascreen.com/ > (2098) N1C(NC(=C(C1c1ccc(cc1)C(C)C)C(OCC)=O)C)=O > (2098) ethyl 4-methyl-6-[4-(methylethyl)phenyl]-2-oxo-1,3,6-trihydropyrimidine-5-carb oxylate > (2098) 5 > (2098) 4 > (2098) 3 > (2098) -4.64182949066162 > (2098) 4.63298797607422 > (2098) 3 > (2098) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -3.9000 -0.7500 0.0000 O 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 O 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 O 0 0 0 0 0 0 3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.7500 0.0000 C 0 0 0 0 0 0 2.1600 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 2.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.7500 0.0000 C 0 0 0 0 0 0 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 O 0 0 0 0 0 0 -3.0300 -2.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 20 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 12 19 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (2099) R389366 > (2099) C15H14O5 > (2099) 274.273162841797 > (2099) > (2099) 27 > (2099) C > (2099) 4 > (2099) MyriaScreenII > (2099) http://myriascreen.com/ > (2099) OC(COc1ccc2c(c1)oc(c1c2CCCC1)=O)=O > (2099) 2-(6-oxo-7,8,9,10-tetrahydrobenzo[1,2-c]chromen-3-yloxy)acetic acid > (2099) 5 > (2099) 4 > (2099) 4 > (2099) -3.92890548706055 > (2099) 3.12449216842651 > (2099) 5 > (2099) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.8100 -0.9400 0.0000 N 0 0 0 0 0 0 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 C 0 0 0 0 0 0 1.6200 0.4700 0.0000 N 0 0 0 0 0 0 1.6200 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8100 0.9400 0.0000 C 0 0 0 0 0 0 -1.6200 0.4700 0.0000 N 0 0 0 0 0 0 -0.8100 1.8800 0.0000 O 0 0 0 0 0 0 -0.8100 -0.9400 0.0000 C 0 0 0 0 0 0 -0.8100 -1.8800 0.0000 N 0 0 0 0 0 0 -1.6200 -0.4700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 9 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 6 8 2 0 9 10 1 0 9 11 2 0 M END > (2100) R395617 > (2100) C5H6N4O2 > (2100) 154.128402709961 > (2100) > (2100) 27 > (2100) D > (2100) 4 > (2100) MyriaScreenII > (2100) http://myriascreen.com/ > (2100) [nH]1c(c(nc1)C(N)=O)C(N)=O > (2100) imidazole-4,5-dicarboxamide > (2100) 6 > (2100) 4 > (2100) 2 > (2100) -1.48776984214783 > (2100) -2.17129158973694 > (2100) 2 > (2100) 5 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -1.1700 -0.2200 0.0000 N 0 0 0 0 0 0 -1.9400 0.2300 0.0000 N 0 0 0 0 0 0 -1.9400 1.1200 0.0000 C 0 0 0 0 0 0 -0.3900 1.1200 0.0000 N 0 0 0 0 0 0 -0.3900 0.2300 0.0000 C 0 0 0 0 0 0 0.3900 -0.2300 0.0000 C 0 0 0 0 0 0 0.3900 -1.1200 0.0000 N 0 0 0 0 0 0 1.9400 -1.1200 0.0000 C 0 0 0 0 0 0 1.9400 -0.2300 0.0000 N 0 0 0 0 0 0 1.1600 0.2200 0.0000 N 0 0 0 0 0 0 2.7200 -1.5700 0.0000 N 0 0 0 0 0 0 -2.7200 1.5700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 12 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 M END > (2101) R395633 > (2101) C4H6N8 > (2101) 166.145553588867 > (2101) > (2101) 27 > (2101) E > (2101) 4 > (2101) MyriaScreenII > (2101) http://myriascreen.com/ > (2101) [nH]1nc(nc1c1nc(n[nH]1)N)N > (2101) 5-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazole-3-ylamine > (2101) 8 > (2101) 3 > (2101) 1 > (2101) -1.64869284629822 > (2101) -1.6210128068924 > (2101) 0 > (2101) 6 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.4100 -1.4100 0.0000 O 0 0 0 0 0 0 -1.2200 -0.9400 0.0000 N 0 0 0 0 0 0 -1.2200 0.0000 0.0000 C 0 0 0 0 0 0 0.4100 0.0000 0.0000 C 0 0 0 0 0 0 0.4000 -0.9400 0.0000 N 0 0 0 0 0 0 1.2200 0.4700 0.0000 C 0 0 0 0 0 0 2.0400 0.0000 0.0000 C 0 0 0 0 0 0 2.8600 0.4700 0.0000 O 0 0 0 0 0 0 2.0400 -0.9400 0.0000 O 0 0 0 0 0 0 -2.0400 0.4700 0.0000 N 0 0 0 0 0 0 -2.8600 0.0000 0.0000 O 0 0 0 0 0 0 -2.0400 1.4100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 2 0 10 12 1 0 M CHG 2 10 1 12 -1 M END > (2102) R395781 > (2102) C4H3N3O5 > (2102) 173.085037231445 > (2102) > (2102) 27 > (2102) F > (2102) 4 > (2102) MyriaScreenII > (2102) http://myriascreen.com/ > (2102) o1nc(c(n1)CC(O)=O)[N+](=O)[O-] > (2102) 2-(4-nitro-1,2,5-oxadiazol-3-yl)acetic acid > (2102) 8 > (2102) 4 > (2102) 3 > (2102) -2.16945815086365 > (2102) -0.598261415958405 > (2102) 5 > (2102) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 N 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 N 0 0 0 0 0 0 3.4600 -0.7500 0.0000 N 0 0 0 0 0 0 1.7300 2.2500 0.0000 N 0 0 0 0 0 0 0.0000 -1.7500 0.0000 O 0 0 0 0 0 0 -0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 O 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 16 1 0 3 4 2 0 3 13 1 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 11 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 M END > (2103) R396540 > (2103) C12H16N4O2 > (2103) 248.284805297852 > (2103) > (2103) 27 > (2103) G > (2103) 4 > (2103) MyriaScreenII > (2103) http://myriascreen.com/ > (2103) c1c(c(c2c(c1)c(nc(n2)N)N)OCC)OCC > (2103) 7,8-diethoxyquinazoline-2,4-diamine > (2103) 6 > (2103) 4 > (2103) 4 > (2103) -3.45577168464661 > (2103) 1.66000390052795 > (2103) 2 > (2103) 4 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -2.0900 1.2100 0.0000 C 0 0 0 0 0 0 -2.0900 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 1.6900 0.0000 O 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 1.2600 -1.6900 0.0000 C 0 0 0 0 0 0 2.0900 -1.2100 0.0000 C 0 0 0 0 0 0 2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 2.9300 -1.6900 0.0000 O 0 0 0 0 0 0 3.7700 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 O 0 0 0 0 0 0 -2.9300 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7700 0.2400 0.0000 C 0 0 0 0 0 0 -3.7700 1.2100 0.0000 C 0 0 0 0 0 0 -2.9300 1.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 15 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (2104) R396931 > (2104) C15H11NO3 > (2104) 253.257278442383 > (2104) > (2104) 27 > (2104) H > (2104) 4 > (2104) MyriaScreenII > (2104) http://myriascreen.com/ > (2104) c12c(C(N(C2=O)c2ccc(cc2)OC)=O)cccc1 > (2104) 2-(4-methoxyphenyl)benzo[c]azoline-1,3-dione > (2104) 4 > (2104) 4 > (2104) 0 > (2104) -3.49610328674316 > (2104) 1.08239078521729 > (2104) 3 > (2104) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -2.4600 -0.2300 0.0000 O 0 0 0 0 0 0 -3.2800 0.2400 0.0000 C 0 0 0 0 0 0 -3.2800 1.1900 0.0000 C 0 0 0 0 0 0 -1.6400 1.1900 0.0000 C 0 0 0 0 0 0 -1.6400 0.2400 0.0000 C 0 0 0 0 0 0 -0.8200 -0.2300 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 1.6400 0.2300 0.0000 C 0 0 0 0 0 0 2.4600 -0.2400 0.0000 C 0 0 0 0 0 0 3.2800 0.2300 0.0000 C 0 0 0 0 0 0 2.4600 -1.1900 0.0000 O 0 0 0 0 0 0 0.0000 1.1800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 M END > (2105) R397431 > (2105) C11H22O2 > (2105) 186.294479370117 > (2105) > (2105) 27 > (2105) A > (2105) 5 > (2105) MyriaScreenII > (2105) http://myriascreen.com/ > (2105) O1CCCC1CC(CCC(C)O)C > (2105) 5-methyl-6-oxolan-2-ylhexan-2-ol > (2105) 2 > (2105) 4 > (2105) 6 > (2105) -3.68068718910217 > (2105) 2.77170252799988 > (2105) 2 > (2105) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.6000 -0.0200 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0200 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5200 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0200 0.0000 C 0 0 0 0 0 0 -0.8700 -0.0200 0.0000 C 0 0 0 0 0 0 -1.7300 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8700 -0.0200 0.0000 C 0 0 0 0 0 0 0.8700 -1.0200 0.0000 C 0 0 0 0 0 0 0.0000 -1.5200 0.0000 C 0 0 0 0 0 0 0.0000 1.4800 0.0000 C 0 0 0 0 0 0 0.8700 1.9800 0.0000 C 0 0 0 0 0 0 1.7300 1.4800 0.0000 C 0 0 0 0 0 0 2.6000 1.9800 0.0000 C 0 0 0 0 0 0 1.7300 0.4800 0.0000 C 0 0 0 0 0 0 2.6000 -0.0200 0.0000 C 0 0 0 0 0 0 1.7300 2.4800 0.0000 O 0 0 0 0 0 0 -0.8700 0.9800 0.0000 C 0 0 0 0 0 0 -2.2300 -2.3800 0.0000 C 0 0 0 0 0 0 -1.4700 -2.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 19 1 0 3 20 1 0 4 5 1 0 4 10 1 0 5 6 1 0 5 7 1 0 5 18 1 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 13 17 1 0 15 16 2 0 M END > (2106) R397636 > (2106) C19H34O > (2106) 278.478363037109 > (2106) > (2106) 27 > (2106) B > (2106) 5 > (2106) MyriaScreenII > (2106) http://myriascreen.com/ > (2106) C1CC(C2C(C1)(C(CCC2)CCC(C)(C=C)O)C)(C)C > (2106) 3-methyl-5-(1,7,7-trimethylbicyclo[4.4.0]dec-2-yl)pent-1-en-3-ol > (2106) 1 > (2106) 3 > (2106) 5 > (2106) -5.66330432891846 > (2106) 7.64277648925781 > (2106) 1 > (2106) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.5000 0.0000 C 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 N 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 O 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 O 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 O 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 2.5000 0.0000 O 0 0 0 0 0 0 -1.3000 3.5000 0.0000 C 0 0 0 0 0 0 -2.1600 4.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 21 1 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 19 20 1 0 21 22 1 0 22 23 1 0 24 25 1 0 25 26 1 0 27 28 1 0 28 29 1 0 M END > (2107) R397768 > (2107) C24H31NO4 > (2107) 397.514465332031 > (2107) > (2107) 27 > (2107) C > (2107) 5 > (2107) MyriaScreenII > (2107) http://myriascreen.com/ > (2107) c1(c(cc/2c(c1)CCNC2=C/c1cc(c(cc1)OCC)OCC)OCC)OCC > (2107) 4-[(6,7-diethoxy(2,3,4-trihydroisoquinolylidene))methyl]-1,2-diethoxybenzene > (2107) 5 > (2107) 4 > (2107) 9 > (2107) -5.58966207504272 > (2107) 5.92243099212646 > (2107) 4 > (2107) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 1.6600 -0.9600 0.0000 S 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 2.4900 0.4800 0.0000 N 0 0 0 0 0 0 2.4800 -0.4800 0.0000 C 0 0 0 0 0 0 3.3100 -0.9600 0.0000 O 0 0 0 0 0 0 0.0000 0.9600 0.0000 O 0 0 0 0 0 0 0.0000 -0.9600 0.0000 N 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -1.6500 0.9600 0.0000 C 0 0 0 0 0 0 -2.4800 0.4800 0.0000 C 0 0 0 0 0 0 -2.4800 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6500 -0.9600 0.0000 C 0 0 0 0 0 0 -3.3100 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 8 1 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 M END > (2108) R399566 > (2108) C10H10N2O2S > (2108) 222.267684936523 > (2108) > (2108) 27 > (2108) D > (2108) 5 > (2108) MyriaScreenII > (2108) http://myriascreen.com/ > (2108) S1C(C(NC1=O)=O)Nc1ccc(cc1)C > (2108) 5-[(4-methylphenyl)amino]-1,3-thiazolidine-2,4-dione > (2108) 4 > (2108) 4 > (2108) 1 > (2108) -2.73757362365723 > (2108) -0.137526303529739 > (2108) 2 > (2108) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 N 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 O 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 N 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 O 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.7500 0.0000 O 0 0 0 0 0 0 -3.0300 2.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 15 1 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 3 0 17 18 1 0 19 20 1 0 M END > (2109) R400092 > (2109) C15H18N2O3 > (2109) 274.319610595703 > (2109) > (2109) 27 > (2109) E > (2109) 5 > (2109) MyriaScreenII > (2109) http://myriascreen.com/ > (2109) c1(c(cc(cc1)/C(=C 1CCOCC1)C#N)OC)OC > (2109) (2Z)-2-(3,4-dimethoxyphenyl)-3-morpholin-4-ylprop-2-enenitrile > (2109) 5 > (2109) 4 > (2109) 3 > (2109) -3.6868793964386 > (2109) 1.44399333000183 > (2109) 3 > (2109) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -2.9000 -0.2400 0.0000 S 0 0 0 0 0 0 -3.7300 0.2400 0.0000 C 0 0 0 0 0 0 -3.7300 1.2000 0.0000 N 0 0 0 0 0 0 -2.0700 1.2000 0.0000 N 0 0 0 0 0 0 -2.0800 0.2400 0.0000 C 0 0 0 0 0 0 -1.2500 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 1.2400 0.2400 0.0000 N 0 0 0 0 0 0 2.0700 -0.2400 0.0000 C 0 0 0 0 0 0 2.9000 0.2400 0.0000 C 0 0 0 0 0 0 3.7300 -0.2400 0.0000 N 0 0 0 0 0 0 4.5700 0.2300 0.0000 C 0 0 0 0 0 0 3.7300 -1.2000 0.0000 C 0 0 0 0 0 0 0.4100 -1.2000 0.0000 O 0 0 0 0 0 0 -0.4200 1.2000 0.0000 O 0 0 0 0 0 0 -4.5700 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 17 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 8 15 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 M END > (2110) R402842 > (2110) C9H15N5O2S > (2110) 257.316589355469 > (2110) > (2110) 27 > (2110) F > (2110) 5 > (2110) MyriaScreenII > (2110) http://myriascreen.com/ > (2110) s1c(nnc1NC(C(NCCN(C)C)=O)=O)C > (2110) N'-[2-(dimethylamino)ethyl]-N-(5-methyl(1,3,4-thiadiazol-2-yl))ethane-1,2-diam ide > (2110) 7 > (2110) 4 > (2110) 3 > (2110) -2.5728702545166 > (2110) -1.20748519897461 > (2110) 2 > (2110) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -2.4800 1.9100 0.0000 N 0 0 0 0 0 0 -2.4800 0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 0.4800 0.0000 S 0 0 0 0 0 0 -0.8300 0.9600 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.8300 0.9600 0.0000 C 0 0 0 0 0 0 1.6600 0.4800 0.0000 C 0 0 0 0 0 0 2.4800 0.9600 0.0000 N 0 0 0 0 0 0 3.3100 0.4800 0.0000 C 0 0 0 0 0 0 3.3100 -0.4800 0.0000 C 0 0 0 0 0 0 2.4800 -0.9600 0.0000 C 0 0 0 0 0 0 2.4800 -1.9100 0.0000 O 0 0 0 0 0 0 1.6600 -0.4800 0.0000 O 0 0 0 0 0 0 0.8300 1.9100 0.0000 O 0 0 0 0 0 0 -0.8300 1.9100 0.0000 N 0 0 0 0 0 0 -3.3100 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 15 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 1 0 6 7 1 0 6 14 2 0 7 8 1 0 7 13 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (2111) R403199 > (2111) C8H12N4O3S > (2111) 244.274444580078 > (2111) > (2111) 27 > (2111) G > (2111) 5 > (2111) MyriaScreenII > (2111) http://myriascreen.com/ > (2111) n1c(sc(NC(C(NCCCO)=O)=O)n1)C > (2111) N'-(3-hydroxypropyl)-N-(5-methyl(1,3,4-thiadiazol-2-yl))ethane-1,2-diamide > (2111) 7 > (2111) 4 > (2111) 5 > (2111) -2.28406262397766 > (2111) -1.54056453704834 > (2111) 3 > (2111) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -3.7200 1.1900 0.0000 C 0 0 0 0 0 0 -3.7200 0.2400 0.0000 C 0 0 0 0 0 0 -2.8900 -0.2400 0.0000 S 0 0 0 0 0 0 -2.0600 0.2400 0.0000 C 0 0 0 0 0 0 -1.2400 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 1.2400 0.2400 0.0000 N 0 0 0 0 0 0 2.0600 -0.2400 0.0000 C 0 0 0 0 0 0 2.8900 0.2400 0.0000 C 0 0 0 0 0 0 2.8900 1.1900 0.0000 C 0 0 0 0 0 0 3.7200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -1.1900 0.0000 O 0 0 0 0 0 0 -0.4100 1.1900 0.0000 O 0 0 0 0 0 0 -2.0600 1.1900 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 15 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 1 0 6 7 1 0 6 14 2 0 7 8 1 0 7 13 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 M END > (2112) R403261 > (2112) C9H13N3O2S > (2112) 227.287246704102 > (2112) > (2112) 27 > (2112) H > (2112) 5 > (2112) MyriaScreenII > (2112) http://myriascreen.com/ > (2112) c1csc(NC(C(NCC(C)C)=O)=O)n1 > (2112) N'-(2-methylpropyl)-N-(1,3-thiazol-2-yl)ethane-1,2-diamide > (2112) 5 > (2112) 4 > (2112) 3 > (2112) -3.02825617790222 > (2112) 0.761481106281281 > (2112) 2 > (2112) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 1.6800 0.4900 0.0000 S 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 1.9400 0.0000 N 0 0 0 0 0 0 2.5200 1.9400 0.0000 C 0 0 0 0 0 0 2.5200 0.9700 0.0000 C 0 0 0 0 0 0 3.3700 2.4300 0.0000 O 0 0 0 0 0 0 0.0000 2.4300 0.0000 C 0 0 0 0 0 0 -0.8400 1.9400 0.0000 C 0 0 0 0 0 0 -1.6800 2.4300 0.0000 C 0 0 0 0 0 0 -1.6800 3.4000 0.0000 C 0 0 0 0 0 0 -0.8400 3.8900 0.0000 C 0 0 0 0 0 0 0.0000 3.4000 0.0000 C 0 0 0 0 0 0 -2.5200 3.8900 0.0000 O 0 0 0 0 0 0 -3.3700 3.4000 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 N 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 -1.9400 0.0000 C 0 0 0 0 0 0 0.0000 -2.4300 0.0000 C 0 0 0 0 0 0 0.8400 -1.9400 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -3.4000 0.0000 O 0 0 0 0 0 0 0.8400 -3.8900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 15 2 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 M END > (2113) R404233 > (2113) C17H16N2O3S > (2113) 328.391723632813 > (2113) > (2113) 27 > (2113) A > (2113) 6 > (2113) MyriaScreenII > (2113) http://myriascreen.com/ > (2113) S1\C(N(C(C1)=O)c1ccc(cc1)OC)=N/c1ccc(cc1)OC > (2113) 3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)azamethylene]-1,3-thiazolidin-4-one > (2113) 5 > (2113) 4 > (2113) 0 > (2113) -4.4519829750061 > (2113) 3.1502947807312 > (2113) 3 > (2113) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 N 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 N 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 4.7600 0.2500 0.0000 C 0 0 0 0 0 0 4.7600 1.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (2114) R404314 > (2114) C18H27N3O > (2114) 301.432006835938 > (2114) > (2114) 27 > (2114) B > (2114) 6 > (2114) MyriaScreenII > (2114) http://myriascreen.com/ > (2114) c1ccc(cc1)CN1CCN(CC1)C(NC1CCCCC1)=O > (2114) N-cyclohexyl[4-benzylpiperazinyl]carboxamide > (2114) 4 > (2114) 4 > (2114) 1 > (2114) -4.87458658218384 > (2114) 4.79278469085693 > (2114) 1 > (2114) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 0.0000 -3.1500 0.0000 N 0 0 0 0 0 0 0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 1.7000 0.0000 O 0 0 0 0 0 0 1.6800 2.6700 0.0000 C 0 0 0 0 0 0 0.8400 3.1500 0.0000 O 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 2.5200 -1.7000 0.0000 N 0 0 0 0 0 0 1.6800 -3.1500 0.0000 C 0 0 0 0 0 0 -1.6800 -3.1500 0.0000 C 0 0 0 0 0 0 -1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 -1.7000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 16 17 3 0 20 21 3 0 M END > (2115) R405892 > (2115) C16H13N3O2 > (2115) 279.298248291016 > (2115) > (2115) 27 > (2115) C > (2115) 6 > (2115) MyriaScreenII > (2115) http://myriascreen.com/ > (2115) C1(=C(NC(=C(C1c1ccc2c(c1)OCO2)C#N)C)C)C#N > (2115) 4-(2H-benzo[d]1,3-dioxolan-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbon itrile > (2115) 5 > (2115) 4 > (2115) 1 > (2115) -3.71763348579407 > (2115) 1.89726436138153 > (2115) 2 > (2115) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.3700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.3700 -2.0000 0.0000 C 0 0 0 0 0 0 0.5000 -2.5000 0.0000 N 0 0 0 0 0 0 1.3700 -2.0000 0.0000 C 0 0 0 0 0 0 1.3700 -1.0000 0.0000 C 0 0 0 0 0 0 0.5000 -0.5000 0.0000 C 0 0 0 0 0 0 0.5000 0.5000 0.0000 C 0 0 0 0 0 0 -0.3700 1.0000 0.0000 C 0 0 0 0 0 0 -0.3700 2.0000 0.0000 C 0 0 0 0 0 0 0.5000 2.5000 0.0000 C 0 0 0 0 0 0 1.3700 2.0000 0.0000 C 0 0 0 0 0 0 1.3700 1.0000 0.0000 C 0 0 0 0 0 0 -1.2300 2.5000 0.0000 O 0 0 0 0 0 0 -1.2300 3.5000 0.0000 C 0 0 0 0 0 0 2.2300 -0.5000 0.0000 C 0 0 0 0 0 0 2.2300 0.5000 0.0000 N 0 0 0 0 0 0 2.2300 -2.5000 0.0000 C 0 0 0 0 0 0 -1.2300 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1000 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.2300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.2300 0.5000 0.0000 O 0 0 0 0 0 0 -3.1000 -2.0000 0.0000 C 0 0 0 0 0 0 -2.9600 -2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 13 14 1 0 15 16 3 0 18 19 1 0 19 20 1 0 19 23 1 0 19 24 1 0 20 21 1 0 21 22 2 0 M END > (2116) R406090 > (2116) C20H22N2O2 > (2116) 322.406951904297 > (2116) > (2116) 27 > (2116) D > (2116) 6 > (2116) MyriaScreenII > (2116) http://myriascreen.com/ > (2116) C12=C(NC(=C(C1c1cc(ccc1)OC)C#N)C)CC(CC2=O)(C)C > (2116) 4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carb onitrile > (2116) 4 > (2116) 4 > (2116) 2 > (2116) -4.68774604797363 > (2116) 4.05990743637085 > (2116) 2 > (2116) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 N 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.5000 0.0000 Br 0 0 0 0 0 0 1.7300 0.5000 0.0000 O 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 15 16 3 0 19 20 3 0 M END > (2117) R406139 > (2117) C15H12BrN3O > (2117) 330.183898925781 > (2117) > (2117) 27 > (2117) E > (2117) 6 > (2117) MyriaScreenII > (2117) http://myriascreen.com/ > (2117) C1(=C(NC(=C(C1c1c(ccc(c1)Br)O)C#N)C)C)C#N > (2117) 4-(5-bromo-2-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitril e > (2117) 4 > (2117) 4 > (2117) 2 > (2117) -3.97573041915894 > (2117) 3.00069141387939 > (2117) 1 > (2117) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.0000 -3.2500 0.0000 N 0 0 0 0 0 0 0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 Br 0 0 0 0 0 0 0.0000 2.7500 0.0000 O 0 0 0 0 0 0 0.8700 3.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 O 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 N 0 0 0 0 0 0 1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 2 0 4 20 1 0 5 6 1 0 5 18 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 16 1 0 10 11 1 0 10 14 1 0 11 12 2 0 11 13 1 0 14 15 1 0 16 17 1 0 18 19 3 0 22 23 3 0 M END > (2118) R406473 > (2118) C17H16BrN3O2 > (2118) 374.237060546875 > (2118) > (2118) 27 > (2118) F > (2118) 6 > (2118) MyriaScreenII > (2118) http://myriascreen.com/ > (2118) C1(=C(NC(=C(C1c1cc(c(c(c1)Br)OC)OC)C#N)C)C)C#N > (2118) 4-(5-bromo-3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboni trile > (2118) 5 > (2118) 4 > (2118) 3 > (2118) -4.31535005569458 > (2118) 3.14338541030884 > (2118) 2 > (2118) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.0000 -3.2500 0.0000 N 0 0 0 0 0 0 0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 O 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 2.7500 0.0000 O 0 0 0 0 0 0 -0.8700 3.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.7500 0.0000 O 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 N 0 0 0 0 0 0 1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 2 0 4 21 1 0 5 6 1 0 5 19 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 17 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 16 1 0 17 18 1 0 19 20 3 0 23 24 3 0 M END > (2119) R406899 > (2119) C18H19N3O3 > (2119) 325.367279052734 > (2119) > (2119) 27 > (2119) G > (2119) 6 > (2119) MyriaScreenII > (2119) http://myriascreen.com/ > (2119) C1(=C(NC(=C(C1c1c(cc(c(c1)OC)OC)OC)C#N)C)C)C#N > (2119) 2,6-dimethyl-4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyridine-3,5-dicarbonitrile > (2119) 6 > (2119) 4 > (2119) 4 > (2119) -4.07562303543091 > (2119) 2.31466960906982 > (2119) 3 > (2119) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.8000 0.2500 0.0000 C 0 0 0 0 0 0 -0.8000 -0.7500 0.0000 C 0 0 0 0 0 0 0.0700 -1.2500 0.0000 N 0 0 0 0 0 0 0.9300 -0.7500 0.0000 C 0 0 0 0 0 0 0.9300 0.2500 0.0000 C 0 0 0 0 0 0 0.0700 0.7500 0.0000 C 0 0 0 0 0 0 1.8000 0.7500 0.0000 C 0 0 0 0 0 0 2.6600 0.2500 0.0000 C 0 0 0 0 0 0 2.6600 -0.7500 0.0000 C 0 0 0 0 0 0 1.8000 -1.2500 0.0000 C 0 0 0 0 0 0 2.6600 -1.7500 0.0000 C 0 0 0 0 0 0 3.5300 -1.2500 0.0000 C 0 0 0 0 0 0 1.8000 1.7500 0.0000 O 0 0 0 0 0 0 -1.6600 -1.2500 0.0000 C 0 0 0 0 0 0 -2.5300 -0.7500 0.0000 C 0 0 0 0 0 0 -2.5300 0.2500 0.0000 C 0 0 0 0 0 0 -1.6600 0.7500 0.0000 C 0 0 0 0 0 0 -1.6600 1.7500 0.0000 O 0 0 0 0 0 0 -3.5300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4000 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 13 2 0 8 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 14 15 1 0 15 16 1 0 15 19 1 0 15 20 1 0 16 17 1 0 17 18 2 0 M END > (2120) R407003 > (2120) C17H23NO2 > (2120) 273.375152587891 > (2120) > (2120) 27 > (2120) H > (2120) 6 > (2120) MyriaScreenII > (2120) http://myriascreen.com/ > (2120) C12=C(NC3=C(C1)C(CC(C3)(C)C)=O)CC(CC2=O)(C)C > (2120) 3,3,6,6-tetramethyl-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione > (2120) 3 > (2120) 4 > (2120) 0 > (2120) -4.3035945892334 > (2120) 3.53287601470947 > (2120) 2 > (2120) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 6.2000 -0.6100 0.0000 C 0 0 0 0 0 0 6.2000 0.3900 0.0000 C 0 0 0 0 0 0 5.3400 0.8500 0.0000 C 0 0 0 0 0 0 4.4500 0.3600 0.0000 C 0 0 0 0 0 0 4.4800 -0.6300 0.0000 C 0 0 0 0 0 0 5.3700 -1.1000 0.0000 C 0 0 0 0 0 0 3.6200 0.8400 0.0000 C 0 0 0 0 0 0 2.7600 0.3600 0.0000 C 0 0 0 0 0 0 1.8700 0.8200 0.0000 N 0 0 0 0 0 0 1.0400 0.3600 0.0000 C 0 0 0 0 0 0 0.1200 0.8200 0.0000 C 0 0 0 0 0 0 -0.7600 0.3300 0.0000 C 0 0 0 0 0 0 -0.8500 -0.6600 0.0000 C 0 0 0 0 0 0 -0.0600 -1.3100 0.0000 C 0 0 0 0 0 0 -1.8100 -0.8800 0.0000 N 0 0 0 0 0 0 -2.3200 -0.0500 0.0000 C 0 0 0 0 0 0 -1.6500 0.6900 0.0000 C 0 0 0 0 0 0 -2.0000 1.6400 0.0000 C 0 0 0 0 0 0 -2.9900 1.8500 0.0000 C 0 0 0 0 0 0 -3.6500 1.0900 0.0000 C 0 0 0 0 0 0 -3.3300 0.1100 0.0000 C 0 0 0 0 0 0 -3.3100 2.8200 0.0000 O 0 0 0 0 0 0 -4.2900 3.0300 0.0000 C 0 0 0 0 0 0 -2.1900 -1.8700 0.0000 C 0 0 0 0 0 0 -3.1900 -2.0100 0.0000 C 0 0 0 0 0 0 -3.5700 -2.9000 0.0000 C 0 0 0 0 0 0 -4.5800 -3.0300 0.0000 C 0 0 0 0 0 0 -5.1800 -2.2000 0.0000 C 0 0 0 0 0 0 -4.7800 -1.3300 0.0000 C 0 0 0 0 0 0 -3.7900 -1.1900 0.0000 C 0 0 0 0 0 0 -6.2000 -2.3100 0.0000 Cl 0 0 0 0 0 0 -1.5500 -2.6600 0.0000 O 0 0 0 0 0 0 1.0500 -0.6200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 33 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 24 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 24 25 1 0 24 32 2 0 25 26 1 0 25 30 2 0 26 27 2 0 27 28 1 0 28 29 2 0 28 31 1 0 29 30 1 0 M END > (2121) ST044860 > (2121) C27H29ClN2O3 > (2121) 464.991638183594 > (2121) > (2121) 27 > (2121) A > (2121) 7 > (2121) MyriaScreenII > (2121) http://myriascreen.com/ > (2121) C1CCC(CCNC(Cc2c(n(c3c2cc(cc3)OC)C(c2ccc(cc2)Cl)=O)C)=O)=CC1 > (2121) 2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-cyclohex-1- enylethyl)acetamide > (2121) 5 > (2121) 3 > (2121) 6 > (2121) -6.51470232009888 > (2121) 7.69135570526123 > (2121) 3 > (2121) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 0.0500 -0.4900 0.0000 C 0 0 0 0 0 0 0.5700 0.3700 0.0000 N 0 0 0 0 0 0 0.0600 1.2500 0.0000 C 0 0 0 0 0 0 -0.9400 1.2500 0.0000 N 0 0 0 0 0 0 -1.4600 0.3700 0.0000 C 0 0 0 0 0 0 -0.9500 -0.4900 0.0000 N 0 0 0 0 0 0 -2.3800 0.3700 0.0000 N 0 0 0 0 0 0 -2.8700 1.2500 0.0000 C 0 0 0 0 0 0 -3.8800 1.2500 0.0000 C 0 0 0 0 0 0 -4.3900 2.1300 0.0000 C 0 0 0 0 0 0 -5.3800 2.1300 0.0000 C 0 0 0 0 0 0 -5.9000 1.2500 0.0000 C 0 0 0 0 0 0 -5.3600 0.3900 0.0000 C 0 0 0 0 0 0 -4.3900 0.3900 0.0000 C 0 0 0 0 0 0 0.5300 2.1400 0.0000 N 0 0 0 0 0 0 1.5000 2.1300 0.0000 C 0 0 0 0 0 0 2.0100 3.0200 0.0000 C 0 0 0 0 0 0 3.0300 3.0200 0.0000 C 0 0 0 0 0 0 3.5100 2.1300 0.0000 C 0 0 0 0 0 0 4.5300 2.1300 0.0000 O 0 0 0 0 0 0 5.0200 1.2700 0.0000 C 0 0 0 0 0 0 4.1500 0.7700 0.0000 F 0 0 0 0 0 0 5.9000 1.7800 0.0000 F 0 0 0 0 0 0 5.5100 0.4200 0.0000 F 0 0 0 0 0 0 3.0300 1.2700 0.0000 C 0 0 0 0 0 0 2.0300 1.2700 0.0000 C 0 0 0 0 0 0 0.6300 -1.2900 0.0000 N 0 0 0 0 0 0 0.1600 -2.1500 0.0000 C 0 0 0 0 0 0 0.6300 -3.0200 0.0000 C 0 0 0 0 0 0 1.6600 -3.0200 0.0000 C 0 0 0 0 0 0 2.1300 -2.1500 0.0000 C 0 0 0 0 0 0 1.6600 -1.2900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 3 4 2 0 3 15 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 2 0 16 26 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 25 1 0 20 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 25 26 2 0 27 28 1 0 27 32 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 M END > (2122) ST045272 > (2122) C22H23F3N6O > (2122) 444.459655761719 > (2122) > (2122) 27 > (2122) B > (2122) 7 > (2122) MyriaScreenII > (2122) http://myriascreen.com/ > (2122) c1(nc(Nc2ccc(OC(F)(F)F)cc2)nc(n1)NCc1ccccc1)N1CCCCC1 > (2122) {4-[benzylamino]-6-piperidyl(1,3,5-triazin-2-yl)}[4-(trifluoromethoxy)phenyl]a mine > (2122) 7 > (2122) 4 > (2122) 1 > (2122) -5.21218633651733 > (2122) 4.72330951690674 > (2122) 1 > (2122) 2 $$$$ 12131116032D http://www.chemnavigator.com 37 41 0 0 0 0 0 0 0 0999 V2000 0.0800 -0.4400 0.0000 N 0 0 0 0 0 0 0.6000 0.4300 0.0000 C 0 0 0 0 0 0 0.0800 1.3000 0.0000 N 0 0 0 0 0 0 -0.9300 1.3000 0.0000 C 0 0 0 0 0 0 -1.4400 0.4300 0.0000 N 0 0 0 0 0 0 -0.9300 -0.4400 0.0000 C 0 0 0 0 0 0 -1.4400 -1.2500 0.0000 N 0 0 0 0 0 0 -0.9400 -2.1100 0.0000 C 0 0 0 0 0 0 -1.4400 -2.9900 0.0000 C 0 0 0 0 0 0 -2.4500 -2.9900 0.0000 C 0 0 0 0 0 0 -2.9500 -2.1100 0.0000 C 0 0 0 0 0 0 -2.4500 -1.2500 0.0000 C 0 0 0 0 0 0 -1.4200 2.1800 0.0000 N 0 0 0 0 0 0 -2.3300 2.1800 0.0000 C 0 0 0 0 0 0 -2.8300 2.9900 0.0000 C 0 0 0 0 0 0 -3.8400 2.9900 0.0000 C 0 0 0 0 0 0 -4.3200 2.1800 0.0000 C 0 0 0 0 0 0 -5.3200 2.1800 0.0000 O 0 0 0 0 0 0 -5.8300 1.3200 0.0000 C 0 0 0 0 0 0 -6.3200 0.4700 0.0000 F 0 0 0 0 0 0 -4.9700 0.8100 0.0000 F 0 0 0 0 0 0 -6.6900 1.8200 0.0000 F 0 0 0 0 0 0 -3.8100 1.3000 0.0000 C 0 0 0 0 0 0 -2.8300 1.3000 0.0000 C 0 0 0 0 0 0 1.6000 0.4300 0.0000 N 0 0 0 0 0 0 2.1200 1.3000 0.0000 C 0 0 0 0 0 0 3.1200 1.3000 0.0000 C 0 0 0 0 0 0 3.6400 0.4300 0.0000 N 0 0 0 0 0 0 4.6500 0.4300 0.0000 C 0 0 0 0 0 0 5.1600 1.3000 0.0000 C 0 0 0 0 0 0 6.1700 1.3000 0.0000 C 0 0 0 0 0 0 6.6600 2.1800 0.0000 Cl 0 0 0 0 0 0 6.6900 0.4300 0.0000 C 0 0 0 0 0 0 6.1700 -0.4400 0.0000 C 0 0 0 0 0 0 5.1600 -0.4400 0.0000 C 0 0 0 0 0 0 3.1200 -0.4400 0.0000 C 0 0 0 0 0 0 2.1200 -0.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 25 1 0 3 4 1 0 4 5 2 0 4 13 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 2 0 14 24 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 23 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 23 24 2 0 25 26 1 0 25 37 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 36 1 0 29 30 1 0 29 35 2 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 34 35 1 0 36 37 1 0 M END > (2123) ST045313 > (2123) C25H27ClF3N7O > (2123) 533.98388671875 > (2123) > (2123) 27 > (2123) C > (2123) 7 > (2123) MyriaScreenII > (2123) http://myriascreen.com/ > (2123) n1c(nc(nc1N1CCCCC1)Nc1ccc(OC(F)(F)F)cc1)N1CCN(CC1)c1cc(Cl)ccc1 > (2123) {6-[4-(3-chlorophenyl)piperazinyl]-4-piperidyl(1,3,5-triazin-2-yl)}[4-(trifluo romethoxy)phenyl]amine > (2123) 8 > (2123) 3 > (2123) 0 > (2123) -5.67811822891235 > (2123) 4.65604591369629 > (2123) 1 > (2123) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.9500 0.9500 0.0000 S 0 0 0 0 0 0 -1.6600 0.9500 0.0000 N 0 0 0 0 0 0 -1.4400 -0.0200 0.0000 C 0 0 0 0 0 0 -2.3100 -0.5200 0.0000 C 0 0 0 0 0 0 -3.1600 -0.0200 0.0000 C 0 0 0 0 0 0 -4.0300 -0.5200 0.0000 C 0 0 0 0 0 0 -4.0300 -1.5100 0.0000 C 0 0 0 0 0 0 -3.1600 -2.0100 0.0000 C 0 0 0 0 0 0 -2.3100 -1.5100 0.0000 C 0 0 0 0 0 0 -1.4400 -2.0100 0.0000 C 0 0 0 0 0 0 -0.5700 -1.5100 0.0000 C 0 0 0 0 0 0 -0.5700 -0.5200 0.0000 C 0 0 0 0 0 0 -0.9200 1.6200 0.0000 C 0 0 0 0 0 0 0.0200 1.3300 0.0000 C 0 0 0 0 0 0 0.2200 0.3700 0.0000 N 0 0 0 0 0 0 1.1600 0.0800 0.0000 C 0 0 0 0 0 0 1.8800 0.7500 0.0000 C 0 0 0 0 0 0 2.8200 0.4600 0.0000 C 0 0 0 0 0 0 3.0600 -0.5000 0.0000 C 0 0 0 0 0 0 2.3000 -1.1600 0.0000 C 0 0 0 0 0 0 1.3600 -0.8700 0.0000 C 0 0 0 0 0 0 4.0300 -0.7600 0.0000 C 0 0 0 0 0 0 3.5200 1.1800 0.0000 Br 0 0 0 0 0 0 0.7200 2.0100 0.0000 O 0 0 0 0 0 0 -3.9600 0.9500 0.0000 O 0 0 0 0 0 0 -2.9600 1.8500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 25 2 0 1 26 2 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 1 0 14 15 1 0 14 24 2 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 18 23 1 0 19 20 2 0 19 22 1 0 20 21 1 0 M END > (2124) ST045340 > (2124) C19H15BrN2O3S > (2124) 431.309783935547 > (2124) > (2124) 27 > (2124) D > (2124) 7 > (2124) MyriaScreenII > (2124) http://myriascreen.com/ > (2124) S1(N(c2cccc3c2c1ccc3)CC(Nc1cc(Br)c(cc1)C)=O)(=O)=O > (2124) > (2124) 5 > (2124) 4 > (2124) 2 > (2124) -4.90833234786987 > (2124) 4.03113651275635 > (2124) 3 > (2124) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -3.5200 -1.6200 0.0000 N 0 0 0 0 0 0 -4.3300 -1.1600 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2300 0.0000 C 0 0 0 0 0 0 -2.7000 -0.2300 0.0000 C 0 0 0 0 0 0 -2.7000 -1.1600 0.0000 C 0 0 0 0 0 0 -1.8200 -1.6500 0.0000 C 0 0 0 0 0 0 -1.8400 0.2700 0.0000 C 0 0 0 0 0 0 -0.9800 -0.2400 0.0000 C 0 0 0 0 0 0 -0.1200 0.2400 0.0000 N 0 0 0 0 0 0 0.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1.5700 0.2000 0.0000 C 0 0 0 0 0 0 1.5700 1.1800 0.0000 C 0 0 0 0 0 0 2.4200 1.6800 0.0000 C 0 0 0 0 0 0 3.3000 1.1800 0.0000 C 0 0 0 0 0 0 4.1800 1.6800 0.0000 C 0 0 0 0 0 0 4.1800 2.6200 0.0000 O 0 0 0 0 0 0 5.0600 1.1000 0.0000 O 0 0 0 0 0 0 5.9700 1.6200 0.0000 C 0 0 0 0 0 0 3.3000 0.2000 0.0000 C 0 0 0 0 0 0 2.4200 -0.3200 0.0000 C 0 0 0 0 0 0 0.7300 -1.2400 0.0000 O 0 0 0 0 0 0 -5.1500 0.2400 0.0000 C 0 0 0 0 0 0 -5.9700 -0.2300 0.0000 C 0 0 0 0 0 0 -5.9700 -1.1600 0.0000 C 0 0 0 0 0 0 -5.1500 -1.6200 0.0000 C 0 0 0 0 0 0 -5.1500 -2.6200 0.0000 C 0 0 0 0 0 0 -5.1500 1.2400 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 25 2 0 3 4 1 0 3 22 2 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 21 2 0 11 12 1 0 11 20 2 0 12 13 2 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 15 17 1 0 17 18 1 0 19 20 1 0 22 23 1 0 22 27 1 0 23 24 2 0 24 25 1 0 25 26 1 0 M END > (2125) ST045374 > (2125) C21H21FN2O3 > (2125) 368.407836914063 > (2125) > (2125) 27 > (2125) E > (2125) 7 > (2125) MyriaScreenII > (2125) http://myriascreen.com/ > (2125) [nH]1c2c(c(F)ccc2C)c(c1C)CCNC(c1ccc(C(=O)OC)cc1)=O > (2125) methyl 4-{N-[2-(4-fluoro-2,7-dimethylindol-3-yl)ethyl]carbamoyl}benzoate > (2125) 5 > (2125) 4 > (2125) 4 > (2125) -5.22373151779175 > (2125) 5.30685138702393 > (2125) 3 > (2125) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 2.2300 0.4000 0.0000 N 0 0 0 0 0 0 1.3200 0.0100 0.0000 C 0 0 0 0 0 0 1.4300 -0.9800 0.0000 C 0 0 0 0 0 0 2.3900 -1.1900 0.0000 S 0 0 0 0 0 0 2.8900 -0.3200 0.0000 C 0 0 0 0 0 0 3.8900 -0.2200 0.0000 C 0 0 0 0 0 0 0.4400 0.5100 0.0000 C 0 0 0 0 0 0 -0.4300 -0.0100 0.0000 S 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 S 0 0 0 0 0 0 -2.1500 0.0000 0.0000 N 0 0 0 0 0 0 -3.0200 0.5000 0.0000 C 0 0 0 0 0 0 -3.8900 -0.0100 0.0000 C 0 0 0 0 0 0 -2.1400 -1.0100 0.0000 C 0 0 0 0 0 0 -1.2800 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 M END > (2126) ST045452 > (2126) C10H16N2S3 > (2126) 260.448516845703 > (2126) HCL > (2126) 27 > (2126) F > (2126) 7 > (2126) MyriaScreenII > (2126) http://myriascreen.com/ > (2126) n1c(csc1C)CSC(=S)N(CC)CC > (2126) (diethylamino)[(2-methyl(1,3-thiazol-4-yl))methylthio]methane-1-thione > (2126) 2 > (2126) 4 > (2126) 5 > (2126) -4.19345664978027 > (2126) 3.34378361701965 > (2126) 0 > (2126) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.4300 -0.2000 0.0000 C 0 0 0 0 0 0 -2.4100 -1.1800 0.0000 C 0 0 0 0 0 0 -3.2700 -1.6800 0.0000 C 0 0 0 0 0 0 -4.1400 -1.1800 0.0000 C 0 0 0 0 0 0 -4.1500 -0.2000 0.0000 C 0 0 0 0 0 0 -3.2800 0.3000 0.0000 C 0 0 0 0 0 0 -5.0200 0.2800 0.0000 F 0 0 0 0 0 0 -4.9900 -1.6800 0.0000 F 0 0 0 0 0 0 -1.5600 -1.6600 0.0000 Cl 0 0 0 0 0 0 -1.5900 0.3000 0.0000 C 0 0 0 0 0 0 -1.5900 1.3200 0.0000 O 0 0 0 0 0 0 -0.8000 -0.2500 0.0000 N 0 0 0 0 0 0 0.0300 0.2300 0.0000 C 0 0 0 0 0 0 0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 1.6900 0.2300 0.0000 C 0 0 0 0 0 0 1.6900 1.1900 0.0000 C 0 0 0 0 0 0 2.5400 1.6700 0.0000 N 0 0 0 0 0 0 3.3500 1.1900 0.0000 C 0 0 0 0 0 0 3.3500 0.2300 0.0000 C 0 0 0 0 0 0 4.1800 -0.2500 0.0000 C 0 0 0 0 0 0 5.0200 0.2300 0.0000 C 0 0 0 0 0 0 5.0200 1.1900 0.0000 C 0 0 0 0 0 0 4.1800 1.6700 0.0000 C 0 0 0 0 0 0 0.8500 1.6800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 16 24 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (2127) ST045488 > (2127) C18H15ClF2N2O > (2127) 348.779479980469 > (2127) > (2127) 27 > (2127) G > (2127) 7 > (2127) MyriaScreenII > (2127) http://myriascreen.com/ > (2127) c1(c(cc(c(c1)F)F)Cl)C(=O)NCCc1c([nH]c2c1cccc2)C > (2127) (2-chloro-4,5-difluorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide > (2127) 3 > (2127) 4 > (2127) 4 > (2127) -5.06916904449463 > (2127) 5.55538702011108 > (2127) 1 > (2127) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 2.7800 -0.0300 0.0000 C 0 0 0 0 0 0 2.4800 -1.0000 0.0000 C 0 0 0 0 0 0 3.1500 -1.7300 0.0000 C 0 0 0 0 0 0 4.1200 -1.5200 0.0000 C 0 0 0 0 0 0 4.4200 -0.5400 0.0000 C 0 0 0 0 0 0 3.7500 0.1800 0.0000 C 0 0 0 0 0 0 5.3800 -0.2900 0.0000 F 0 0 0 0 0 0 4.7600 -2.2700 0.0000 F 0 0 0 0 0 0 1.5000 -1.2400 0.0000 Cl 0 0 0 0 0 0 2.1100 0.7200 0.0000 C 0 0 0 0 0 0 2.4100 1.6700 0.0000 O 0 0 0 0 0 0 1.1400 0.5100 0.0000 N 0 0 0 0 0 0 0.4700 1.2400 0.0000 C 0 0 0 0 0 0 -0.5000 1.0300 0.0000 C 0 0 0 0 0 0 -0.8100 0.0600 0.0000 C 0 0 0 0 0 0 -0.2300 -0.7600 0.0000 C 0 0 0 0 0 0 -0.8100 -1.5500 0.0000 N 0 0 0 0 0 0 -1.7600 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6300 0.2600 0.0000 C 0 0 0 0 0 0 -3.5100 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3700 0.2700 0.0000 O 0 0 0 0 0 0 -4.3700 1.2800 0.0000 C 0 0 0 0 0 0 -4.3700 2.2700 0.0000 F 0 0 0 0 0 0 -3.3700 1.2800 0.0000 F 0 0 0 0 0 0 -5.3800 1.2800 0.0000 F 0 0 0 0 0 0 -3.5100 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6300 -1.7400 0.0000 C 0 0 0 0 0 0 0.7600 -0.7700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 16 29 1 0 17 18 1 0 18 19 2 0 18 28 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 27 1 0 22 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 27 28 2 0 M END > (2128) ST045489 > (2128) C19H14ClF5N2O2 > (2128) 432.777160644531 > (2128) > (2128) 27 > (2128) H > (2128) 7 > (2128) MyriaScreenII > (2128) http://myriascreen.com/ > (2128) c1(c(cc(c(c1)F)F)Cl)C(=O)NCCc1c([nH]c2c1cc(OC(F)(F)F)cc2)C > (2128) (2-chloro-4,5-difluorophenyl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]et hyl}carboxamide > (2128) 4 > (2128) 4 > (2128) 5 > (2128) -5.24150466918945 > (2128) 5.71287155151367 > (2128) 2 > (2128) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 35 0 0 0 0 0 0 0 0999 V2000 -5.5300 -1.1000 0.0000 N 0 0 0 0 0 0 -4.8600 -1.7800 0.0000 C 0 0 0 0 0 0 -3.9300 -1.4100 0.0000 C 0 0 0 0 0 0 -4.0600 -0.4000 0.0000 C 0 0 0 0 0 0 -5.0400 -0.1900 0.0000 C 0 0 0 0 0 0 -5.3800 0.7200 0.0000 C 0 0 0 0 0 0 -4.7200 1.4800 0.0000 C 0 0 0 0 0 0 -3.6900 1.2800 0.0000 C 0 0 0 0 0 0 -3.3900 0.3300 0.0000 C 0 0 0 0 0 0 -2.9900 2.0400 0.0000 O 0 0 0 0 0 0 -2.0200 1.8200 0.0000 C 0 0 0 0 0 0 -1.8100 2.7900 0.0000 F 0 0 0 0 0 0 -2.2000 0.8300 0.0000 F 0 0 0 0 0 0 -1.0300 1.6000 0.0000 F 0 0 0 0 0 0 -3.0500 -1.9100 0.0000 C 0 0 0 0 0 0 -2.1700 -1.3700 0.0000 C 0 0 0 0 0 0 -1.3200 -1.8600 0.0000 N 0 0 0 0 0 0 -0.4700 -1.3600 0.0000 C 0 0 0 0 0 0 -0.4700 -0.3600 0.0000 O 0 0 0 0 0 0 0.3900 -1.8800 0.0000 C 0 0 0 0 0 0 1.2800 -1.3600 0.0000 C 0 0 0 0 0 0 1.2600 -0.3900 0.0000 C 0 0 0 0 0 0 2.1300 0.1000 0.0000 C 0 0 0 0 0 0 2.9800 -0.3900 0.0000 C 0 0 0 0 0 0 2.9800 -1.3700 0.0000 C 0 0 0 0 0 0 2.1300 -1.8800 0.0000 C 0 0 0 0 0 0 3.8400 0.1300 0.0000 O 0 0 0 0 0 0 4.6900 -0.3100 0.0000 C 0 0 0 0 0 0 5.5300 0.1900 0.0000 C 0 0 0 0 0 0 2.1900 1.1000 0.0000 O 0 0 0 0 0 0 1.3400 1.6600 0.0000 C 0 0 0 0 0 0 1.3700 2.6500 0.0000 C 0 0 0 0 0 0 -5.0700 -2.7900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 33 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 23 30 1 0 24 25 2 0 24 27 1 0 25 26 1 0 27 28 1 0 28 29 1 0 30 31 1 0 31 32 1 0 M END > (2129) ST045601 > (2129) C24H27F3N2O4 > (2129) 464.484680175781 > (2129) > (2129) 27 > (2129) A > (2129) 8 > (2129) MyriaScreenII > (2129) http://myriascreen.com/ > (2129) [nH]1c(c(CCNC(=O)Cc2cc(OCC)c(cc2)OCC)c2c1ccc(OC(F)(F)F)c2)C > (2129) 2-(3,4-diethoxyphenyl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}ace tamide > (2129) 6 > (2129) 3 > (2129) 10 > (2129) -5.7644190788269 > (2129) 6.16578817367554 > (2129) 4 > (2129) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.5100 -1.1000 0.0000 N 0 0 0 0 0 0 0.3800 -1.5600 0.0000 S 0 0 0 0 0 0 1.2800 -2.0000 0.0000 C 0 0 0 0 0 0 1.3600 -3.0100 0.0000 C 0 0 0 0 0 0 2.2600 -3.4300 0.0000 C 0 0 0 0 0 0 3.0800 -2.8700 0.0000 C 0 0 0 0 0 0 3.0100 -1.8700 0.0000 C 0 0 0 0 0 0 2.1000 -1.4400 0.0000 C 0 0 0 0 0 0 3.9900 -3.3000 0.0000 C 0 0 0 0 0 0 0.8100 -0.6700 0.0000 O 0 0 0 0 0 0 -0.0600 -2.4700 0.0000 O 0 0 0 0 0 0 -0.5500 -0.1100 0.0000 C 0 0 0 0 0 0 0.3000 0.4400 0.0000 C 0 0 0 0 0 0 0.2600 1.4300 0.0000 N 0 0 0 0 0 0 1.1000 1.9600 0.0000 C 0 0 0 0 0 0 1.0800 2.9500 0.0000 C 0 0 0 0 0 0 0.1800 3.4300 0.0000 O 0 0 0 0 0 0 -0.6600 2.9000 0.0000 C 0 0 0 0 0 0 -0.6300 1.9000 0.0000 C 0 0 0 0 0 0 1.1800 -0.0300 0.0000 O 0 0 0 0 0 0 -1.4400 0.3600 0.0000 C 0 0 0 0 0 0 -2.2800 -0.1700 0.0000 C 0 0 0 0 0 0 -2.2400 -1.1600 0.0000 C 0 0 0 0 0 0 -1.3600 -1.6400 0.0000 C 0 0 0 0 0 0 -3.0800 -1.7000 0.0000 C 0 0 0 0 0 0 -3.9600 -1.2300 0.0000 C 0 0 0 0 0 0 -3.9900 -0.2300 0.0000 C 0 0 0 0 0 0 -3.1500 0.3100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 24 1 0 2 3 1 0 2 10 2 0 2 11 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 12 13 1 0 12 21 1 0 13 14 1 0 13 20 2 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 21 22 1 0 22 23 2 0 22 28 1 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (2130) ST045653 > (2130) C21H24N2O4S > (2130) 400.498626708984 > (2130) > (2130) 27 > (2130) B > (2130) 8 > (2130) MyriaScreenII > (2130) http://myriascreen.com/ > (2130) S(N1C(C(N2CCOCC2)=O)Cc2c(C1)cccc2)(c1ccc(cc1)C)(=O)=O > (2130) 2-[(4-methylphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinolyl) morpholin-4-yl k etone > (2130) 6 > (2130) 4 > (2130) 1 > (2130) -4.93984460830688 > (2130) 3.44802236557007 > (2130) 4 > (2130) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 2.9900 -7.1100 0.0000 C 0 0 0 0 0 0 2.0500 -7.4300 0.0000 C 0 0 0 0 0 0 1.3100 -6.7300 0.0000 C 0 0 0 0 0 0 1.5000 -5.7500 0.0000 N 0 0 0 0 0 0 0.7400 -5.1100 0.0000 C 0 0 0 0 0 0 0.8800 -4.1500 0.0000 C 0 0 0 0 0 0 0.1000 -3.5200 0.0000 C 0 0 0 0 0 0 0.2500 -2.5400 0.0000 C 0 0 0 0 0 0 1.1500 -2.1800 0.0000 C 0 0 0 0 0 0 1.9500 -2.7900 0.0000 C 0 0 0 0 0 0 1.8100 -3.7900 0.0000 C 0 0 0 0 0 0 1.2400 -1.1900 0.0000 F 0 0 0 0 0 0 -0.2000 -5.4700 0.0000 O 0 0 0 0 0 0 0.3500 -7.0600 0.0000 C 0 0 0 0 0 0 0.1400 -8.0300 0.0000 C 0 0 0 0 0 0 0.8700 -8.7200 0.0000 C 0 0 0 0 0 0 1.8400 -8.3900 0.0000 C 0 0 0 0 0 0 3.1800 -6.1300 0.0000 N 0 0 0 0 0 0 4.1100 -5.7900 0.0000 C 0 0 0 0 0 0 4.3100 -4.7900 0.0000 C 0 0 0 0 0 0 3.5600 -4.1300 0.0000 N 0 0 0 0 0 0 3.7800 -3.1500 0.0000 C 0 0 0 0 0 0 3.0500 -2.4700 0.0000 O 0 0 0 0 0 0 4.7300 -2.8700 0.0000 O 0 0 0 0 0 0 4.9500 -1.9100 0.0000 C 0 0 0 0 0 0 5.4900 -1.0900 0.0000 C 0 0 0 0 0 0 2.5800 -4.4700 0.0000 C 0 0 0 0 0 0 2.4100 -5.4500 0.0000 C 0 0 0 0 0 0 3.7600 -7.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 29 2 0 2 3 2 0 2 17 1 0 3 4 1 0 3 14 1 0 4 5 1 0 5 6 1 0 5 13 2 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 1 0 18 28 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 27 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 27 28 1 0 M END > (2131) ST045690 > (2131) C21H22FN3O4 > (2131) 399.421905517578 > (2131) > (2131) 27 > (2131) C > (2131) 8 > (2131) MyriaScreenII > (2131) http://myriascreen.com/ > (2131) C(c1c(NC(c2ccc(cc2)F)=O)cccc1)(N1CCN(CC1)C(=O)OCC)=O > (2131) ethyl 4-({2-[(4-fluorophenyl)carbonylamino]phenyl}carbonyl)piperazinecarboxyla te > (2131) 7 > (2131) 4 > (2131) 3 > (2131) -4.82914257049561 > (2131) 3.69163727760315 > (2131) 4 > (2131) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.0100 2.4900 0.0000 N 0 0 0 0 0 0 -0.8600 1.9900 0.0000 C 0 0 0 0 0 0 -0.8800 1.0000 0.0000 C 0 0 0 0 0 0 -0.0100 0.5100 0.0000 N 0 0 0 0 0 0 -0.0100 -0.4900 0.0000 C 0 0 0 0 0 0 0.8600 -0.9900 0.0000 C 0 0 0 0 0 0 0.9600 -1.9800 0.0000 C 0 0 0 0 0 0 1.9400 -2.1900 0.0000 O 0 0 0 0 0 0 2.4400 -1.3300 0.0000 C 0 0 0 0 0 0 1.7700 -0.5900 0.0000 C 0 0 0 0 0 0 3.4500 -1.2300 0.0000 O 0 0 0 0 0 0 0.9700 -2.9900 0.0000 C 0 0 0 0 0 0 0.0900 -3.4900 0.0000 C 0 0 0 0 0 0 -0.7800 -2.9900 0.0000 C 0 0 0 0 0 0 -0.7700 -1.9800 0.0000 C 0 0 0 0 0 0 0.0900 -1.4900 0.0000 C 0 0 0 0 0 0 -0.8800 -1.0000 0.0000 O 0 0 0 0 0 0 -1.7400 0.5100 0.0000 C 0 0 0 0 0 0 -2.5900 1.0000 0.0000 C 0 0 0 0 0 0 -2.5900 1.9900 0.0000 C 0 0 0 0 0 0 -1.7300 2.4900 0.0000 C 0 0 0 0 0 0 -3.4500 2.5000 0.0000 C 0 0 0 0 0 0 0.0200 3.4800 0.0000 O 0 0 0 0 0 0 0.8800 1.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 2 0 2 3 2 0 2 21 1 0 3 4 1 0 3 18 1 0 4 5 1 0 5 6 1 0 5 17 2 0 6 7 1 0 6 10 1 0 7 8 1 0 7 12 1 0 7 16 1 0 8 9 1 0 9 10 1 0 9 11 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 M CHG 2 1 1 23 -1 M END > (2132) ST045766 > (2132) C17H20N2O5 > (2132) 332.356292724609 > (2132) > (2132) 27 > (2132) D > (2132) 8 > (2132) MyriaScreenII > (2132) http://myriascreen.com/ > (2132) [N+](c1c(NC(C2C3(OC(C2)=O)CCCCC3)=O)ccc(c1)C)([O-])=O > (2132) N-(4-methyl-2-nitrophenyl)(3-oxo-4-oxaspiro[4.5]decyl)carboxamide > (2132) 7 > (2132) 4 > (2132) 1 > (2132) -4.65227794647217 > (2132) 4.45885944366455 > (2132) 5 > (2132) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 2.6500 0.4300 0.0000 N 0 0 0 0 0 0 3.6700 0.3600 0.0000 C 0 0 0 0 0 0 3.9100 -0.5900 0.0000 C 0 0 0 0 0 0 3.0600 -1.1400 0.0000 N 0 0 0 0 0 0 2.2900 -0.4900 0.0000 C 0 0 0 0 0 0 1.3100 -0.7200 0.0000 C 0 0 0 0 0 0 1.0200 -1.6900 0.0000 C 0 0 0 0 0 0 0.0500 -1.9100 0.0000 C 0 0 0 0 0 0 -0.6400 -1.1800 0.0000 C 0 0 0 0 0 0 -1.6000 -1.4100 0.0000 O 0 0 0 0 0 0 -2.3000 -0.6800 0.0000 C 0 0 0 0 0 0 -3.2900 -0.9300 0.0000 C 0 0 0 0 0 0 -3.9700 -0.1900 0.0000 C 0 0 0 0 0 0 -3.6700 0.7500 0.0000 F 0 0 0 0 0 0 -4.9600 -0.4300 0.0000 C 0 0 0 0 0 0 -5.2500 -1.3900 0.0000 C 0 0 0 0 0 0 -4.5500 -2.1100 0.0000 C 0 0 0 0 0 0 -3.5800 -1.8900 0.0000 C 0 0 0 0 0 0 -0.3400 -0.2300 0.0000 C 0 0 0 0 0 0 0.6200 0.0000 0.0000 C 0 0 0 0 0 0 4.8400 -0.9500 0.0000 C 0 0 0 0 0 0 4.3000 1.1100 0.0000 C 0 0 0 0 0 0 4.0800 2.1100 0.0000 O 0 0 0 0 0 0 5.2500 0.9200 0.0000 C 0 0 0 0 0 0 2.1200 1.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 25 1 0 2 3 2 0 2 22 1 0 3 4 1 0 3 21 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 20 2 0 7 8 2 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 22 23 2 0 22 24 1 0 M END > (2133) ST045807 > (2133) C19H17FN2O3 > (2133) 340.354064941406 > (2133) > (2133) 27 > (2133) E > (2133) 8 > (2133) MyriaScreenII > (2133) http://myriascreen.com/ > (2133) n1(c(c(C)nc1c1ccc(OCc2c(F)cccc2)cc1)C(=O)C)O > (2133) 5-acetyl-2-{4-[(2-fluorophenyl)methoxy]phenyl}-1-hydroxy-4-methylimidazole > (2133) 5 > (2133) 4 > (2133) 4 > (2133) -4.86614370346069 > (2133) 4.74099397659302 > (2133) 3 > (2133) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.6500 0.0000 N 0 0 0 0 0 0 -2.6400 0.2800 0.0000 C 0 0 0 0 0 0 -3.2700 1.0700 0.0000 C 0 0 0 0 0 0 -2.7300 1.9100 0.0000 C 0 0 0 0 0 0 -1.7900 1.6500 0.0000 C 0 0 0 0 0 0 -1.0100 2.3100 0.0000 O 0 0 0 0 0 0 -4.2100 0.7200 0.0000 C 0 0 0 0 0 0 -4.1900 -0.2800 0.0000 S 0 0 0 0 0 0 -3.2100 -0.5400 0.0000 C 0 0 0 0 0 0 -5.1700 -0.3700 0.0000 O 0 0 0 0 0 0 -3.9000 -1.2400 0.0000 O 0 0 0 0 0 0 -0.7300 0.6100 0.0000 C 0 0 0 0 0 0 0.1800 1.0700 0.0000 C 0 0 0 0 0 0 1.0300 0.5200 0.0000 C 0 0 0 0 0 0 0.9900 -0.4800 0.0000 C 0 0 0 0 0 0 1.8600 -1.0200 0.0000 N 0 0 0 0 0 0 2.7700 -0.5400 0.0000 C 0 0 0 0 0 0 2.8000 0.4600 0.0000 O 0 0 0 0 0 0 3.4000 -0.9600 0.0000 C 0 0 0 0 0 0 3.3800 -1.9600 0.0000 C 0 0 0 0 0 0 4.2500 -2.4800 0.0000 C 0 0 0 0 0 0 5.1200 -2.0200 0.0000 C 0 0 0 0 0 0 5.1700 -1.0200 0.0000 C 0 0 0 0 0 0 4.3000 -0.4800 0.0000 C 0 0 0 0 0 0 0.1000 -0.9400 0.0000 C 0 0 0 0 0 0 -0.7700 -0.4100 0.0000 C 0 0 0 0 0 0 -1.6600 -0.8900 0.0000 O 0 0 0 0 0 0 -1.6900 -1.8900 0.0000 C 0 0 0 0 0 0 -2.5800 -2.3700 0.0000 C 0 0 0 0 0 0 1.9500 1.0000 0.0000 O 0 0 0 0 0 0 1.9500 2.0000 0.0000 C 0 0 0 0 0 0 2.8600 2.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 10 2 0 8 11 2 0 12 13 1 0 12 26 2 0 13 14 2 0 14 15 1 0 14 30 1 0 15 16 1 0 15 25 2 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 30 31 1 0 31 32 1 0 M END > (2134) ST045919 > (2134) C23H26N2O6S > (2134) 458.535308837891 > (2134) > (2134) 27 > (2134) F > (2134) 8 > (2134) MyriaScreenII > (2134) http://myriascreen.com/ > (2134) N1(C2C(CS(C2)(=O)=O)CC1=O)c1cc(OCC)c(cc1OCC)NC(=O)c1ccccc1 > (2134) N-[2,5-diethoxy-4-(2,5,5-trioxo(1,3,4,6,3a,6a-hexahydro-5-thia-1-azapentalenyl ))phenyl]benzamide > (2134) 8 > (2134) 4 > (2134) 4 > (2134) -4.52351379394531 > (2134) 1.74301600456238 > (2134) 6 > (2134) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.8200 -1.0100 0.0000 C 0 0 0 0 0 0 1.7100 -0.5100 0.0000 C 0 0 0 0 0 0 2.5800 -1.0100 0.0000 C 0 0 0 0 0 0 2.5800 -1.9900 0.0000 C 0 0 0 0 0 0 3.4400 -2.4800 0.0000 N 0 0 0 0 0 0 1.7100 -2.4900 0.0000 O 0 0 0 0 0 0 0.8200 -1.9900 0.0000 C 0 0 0 0 0 0 -0.0400 -2.4900 0.0000 C 0 0 0 0 0 0 3.4600 -0.5200 0.0000 C 0 0 0 0 0 0 4.3200 -0.0400 0.0000 N 0 0 0 0 0 0 1.7200 0.4900 0.0000 C 0 0 0 0 0 0 2.5700 0.9900 0.0000 C 0 0 0 0 0 0 2.5700 1.9900 0.0000 N 0 0 0 0 0 0 1.7000 2.5000 0.0000 C 0 0 0 0 0 0 0.8200 1.9900 0.0000 C 0 0 0 0 0 0 0.8200 0.9900 0.0000 C 0 0 0 0 0 0 -0.0400 -0.5100 0.0000 C 0 0 0 0 0 0 -0.0400 0.4900 0.0000 O 0 0 0 0 0 0 -0.9200 -1.0100 0.0000 O 0 0 0 0 0 0 -1.8000 -0.4800 0.0000 C 0 0 0 0 0 0 -2.6000 -0.9800 0.0000 C 0 0 0 0 0 0 -3.4700 -0.4800 0.0000 C 0 0 0 0 0 0 -4.3200 -0.9800 0.0000 C 0 0 0 0 0 0 -4.3200 -1.9800 0.0000 C 0 0 0 0 0 0 -3.4700 -2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 17 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 3 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 M END > (2135) ST046337 > (2135) C20H17N3O3 > (2135) 347.373413085938 > (2135) > (2135) 27 > (2135) G > (2135) 8 > (2135) MyriaScreenII > (2135) http://myriascreen.com/ > (2135) C=1(C(C(C#N)=C(OC1C)N)c1cnccc1)C(OCc1ccccc1)=O > (2135) phenylmethyl 6-amino-5-cyano-2-methyl-4-(3-pyridyl)-4H-pyran-3-carboxylate > (2135) 6 > (2135) 4 > (2135) 4 > (2135) -4.24535465240479 > (2135) 2.43737578392029 > (2135) 3 > (2135) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 3.9100 0.9100 0.0000 C 0 0 0 0 0 0 3.0800 0.3600 0.0000 O 0 0 0 0 0 0 2.2000 0.8100 0.0000 C 0 0 0 0 0 0 1.3800 0.2600 0.0000 C 0 0 0 0 0 0 0.5000 0.7400 0.0000 N 0 0 0 0 0 0 -0.3500 0.2300 0.0000 S 0 0 0 0 0 0 -1.2400 -0.2600 0.0000 C 0 0 0 0 0 0 -2.0800 0.2400 0.0000 C 0 0 0 0 0 0 -3.0100 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0200 -1.2300 0.0000 C 0 0 0 0 0 0 -2.1300 -1.7800 0.0000 C 0 0 0 0 0 0 -1.2400 -1.2900 0.0000 C 0 0 0 0 0 0 -3.9100 -1.6600 0.0000 I 0 0 0 0 0 0 0.1300 -0.6600 0.0000 O 0 0 0 0 0 0 -0.8100 1.0700 0.0000 O 0 0 0 0 0 0 2.2000 1.7800 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 16 2 0 4 5 1 0 5 6 1 0 6 7 1 0 6 14 2 0 6 15 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 M END > (2136) ST046692 > (2136) C9H10INO4S > (2136) 355.153198242188 > (2136) > (2136) 27 > (2136) H > (2136) 8 > (2136) MyriaScreenII > (2136) http://myriascreen.com/ > (2136) COC(CNS(c1ccc(cc1)I)(=O)=O)=O > (2136) methyl 2-{[(4-iodophenyl)sulfonyl]amino}acetate > (2136) 5 > (2136) 4 > (2136) 3 > (2136) -3.66792416572571 > (2136) 1.94542348384857 > (2136) 4 > (2136) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.5700 -0.2600 0.0000 C 0 0 0 0 0 0 -1.2600 0.4500 0.0000 C 0 0 0 0 0 0 -2.1700 0.0200 0.0000 C 0 0 0 0 0 0 -3.0400 0.4900 0.0000 C 0 0 0 0 0 0 -3.9100 0.0200 0.0000 C 0 0 0 0 0 0 -4.7700 0.5100 0.0000 C 0 0 0 0 0 0 -4.7600 1.5100 0.0000 C 0 0 0 0 0 0 -3.9100 2.0000 0.0000 C 0 0 0 0 0 0 -3.0400 1.5100 0.0000 C 0 0 0 0 0 0 -2.0400 -0.9700 0.0000 O 0 0 0 0 0 0 -1.0200 -1.1200 0.0000 C 0 0 0 0 0 0 -0.5600 -2.0200 0.0000 C 0 0 0 0 0 0 0.4200 -0.1000 0.0000 C 0 0 0 0 0 0 1.0500 -0.8800 0.0000 O 0 0 0 0 0 0 0.7800 0.8100 0.0000 N 0 0 0 0 0 0 1.7700 0.9600 0.0000 C 0 0 0 0 0 0 2.4000 0.1700 0.0000 C 0 0 0 0 0 0 3.4000 0.3100 0.0000 C 0 0 0 0 0 0 3.7900 1.2200 0.0000 C 0 0 0 0 0 0 3.1500 2.0200 0.0000 C 0 0 0 0 0 0 2.1500 1.8900 0.0000 C 0 0 0 0 0 0 4.7700 1.3500 0.0000 I 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 13 1 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (2137) ST046965 > (2137) C18H14INO2 > (2137) 403.219177246094 > (2137) > (2137) 27 > (2137) A > (2137) 9 > (2137) MyriaScreenII > (2137) http://myriascreen.com/ > (2137) c1(cc(c2ccccc2)oc1C)C(Nc1ccc(cc1)I)=O > (2137) N-(4-iodophenyl)(2-methyl-5-phenyl(3-furyl))carboxamide > (2137) 3 > (2137) 3 > (2137) 1 > (2137) -5.27807426452637 > (2137) 6.12439918518066 > (2137) 2 > (2137) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -0.7900 0.0600 0.0000 C 0 0 0 0 0 0 -0.7900 1.0600 0.0000 C 0 0 0 0 0 0 -0.2900 1.9300 0.0000 F 0 0 0 0 0 0 0.0800 1.5600 0.0000 F 0 0 0 0 0 0 -1.6600 1.5600 0.0000 F 0 0 0 0 0 0 -0.7900 -0.9300 0.0000 C 0 0 0 0 0 0 -1.2900 -1.8000 0.0000 F 0 0 0 0 0 0 0.0800 -1.4300 0.0000 F 0 0 0 0 0 0 -1.6600 -1.4300 0.0000 F 0 0 0 0 0 0 0.2100 0.0600 0.0000 N 0 0 0 0 0 0 0.7100 0.9300 0.0000 C 0 0 0 0 0 0 1.7100 0.9300 0.0000 C 0 0 0 0 0 0 2.2100 0.0600 0.0000 C 0 0 0 0 0 0 3.2100 0.0600 0.0000 C 0 0 0 0 0 0 3.7100 0.9300 0.0000 C 0 0 0 0 0 0 3.2100 1.7900 0.0000 C 0 0 0 0 0 0 2.2100 1.7900 0.0000 C 0 0 0 0 0 0 3.8700 2.5400 0.0000 O 0 0 0 0 0 0 4.7900 2.1300 0.0000 C 0 0 0 0 0 0 4.6800 1.1400 0.0000 O 0 0 0 0 0 0 -1.7900 0.0600 0.0000 N 0 0 0 0 0 0 -2.7900 0.0600 0.0000 C 0 0 0 0 0 0 -3.2900 -0.8000 0.0000 C 0 0 0 0 0 0 -4.2900 -0.8000 0.0000 C 0 0 0 0 0 0 -4.7900 -1.6700 0.0000 C 0 0 0 0 0 0 -4.2900 -2.5400 0.0000 C 0 0 0 0 0 0 -3.2900 -2.5400 0.0000 N 0 0 0 0 0 0 -2.7900 -1.6700 0.0000 C 0 0 0 0 0 0 -3.2900 0.9300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 1 0 1 21 1 0 2 3 1 0 2 4 1 0 2 5 1 0 6 7 1 0 6 8 1 0 6 9 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 20 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 22 23 1 0 22 29 2 0 23 24 1 0 23 28 2 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 M END > (2138) ST047427 > (2138) C17H13F6N3O3 > (2138) 421.299072265625 > (2138) > (2138) 27 > (2138) B > (2138) 9 > (2138) MyriaScreenII > (2138) http://myriascreen.com/ > (2138) C(NC(c1cnccc1)=O)(C(F)(F)F)(C(F)(F)F)NCc1cc2OCOc2cc1 > (2138) N-{1-[(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)amino]-2,2,2-trifluoro-1-(triflu oromethyl)ethyl}-3-pyridylcarboxamide > (2138) 6 > (2138) 4 > (2138) 5 > (2138) -3.73260855674744 > (2138) 1.3835688829422 > (2138) 3 > (2138) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -0.5100 0.8400 0.0000 C 0 0 0 0 0 0 0.4700 0.8400 0.0000 C 0 0 0 0 0 0 1.0500 0.0400 0.0000 C 0 0 0 0 0 0 2.0500 0.1700 0.0000 C 0 0 0 0 0 0 2.6600 -0.6500 0.0000 C 0 0 0 0 0 0 2.2500 -1.5800 0.0000 C 0 0 0 0 0 0 1.2500 -1.6700 0.0000 C 0 0 0 0 0 0 0.6600 -0.8600 0.0000 C 0 0 0 0 0 0 2.8300 -2.3700 0.0000 Cl 0 0 0 0 0 0 0.7800 1.8000 0.0000 O 0 0 0 0 0 0 -0.0300 2.3700 0.0000 N 0 0 0 0 0 0 -0.8200 1.8000 0.0000 C 0 0 0 0 0 0 -1.8100 1.9900 0.0000 C 0 0 0 0 0 0 -2.4800 1.2400 0.0000 C 0 0 0 0 0 0 -2.1800 0.2700 0.0000 C 0 0 0 0 0 0 -1.2000 0.0900 0.0000 C 0 0 0 0 0 0 -2.8300 -0.4800 0.0000 I 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 16 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > (2139) ST047453 > (2139) C13H7ClINO > (2139) 355.561889648438 > (2139) > (2139) 27 > (2139) C > (2139) 9 > (2139) MyriaScreenII > (2139) http://myriascreen.com/ > (2139) c12c(onc1ccc(c2)I)c1ccc(cc1)Cl > (2139) 3-(4-chlorophenyl)-5-iodobenzo[c]isoxazole > (2139) 2 > (2139) 4 > (2139) 0 > (2139) -4.91864967346191 > (2139) 5.61814403533936 > (2139) 1 > (2139) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -4.3700 -0.9100 0.0000 C 0 0 0 0 0 0 -5.3300 -0.6100 0.0000 C 0 0 0 0 0 0 -5.5300 0.3700 0.0000 C 0 0 0 0 0 0 -4.7900 1.0300 0.0000 N 0 0 0 0 0 0 -3.8300 0.7400 0.0000 C 0 0 0 0 0 0 -3.0500 1.4300 0.0000 C 0 0 0 0 0 0 -3.2500 2.4000 0.0000 O 0 0 0 0 0 0 -2.1000 1.1100 0.0000 N 0 0 0 0 0 0 -1.9400 0.2600 0.0000 C 0 0 0 0 0 0 -2.6700 -0.4000 0.0000 C 0 0 0 0 0 0 -2.0000 -1.1400 0.0000 F 0 0 0 0 0 0 -2.9200 -0.1400 0.0000 F 0 0 0 0 0 0 -3.4100 -1.0800 0.0000 F 0 0 0 0 0 0 -1.0900 -0.0400 0.0000 C 0 0 0 0 0 0 -0.6200 1.4000 0.0000 C 0 0 0 0 0 0 0.1400 2.0600 0.0000 C 0 0 0 0 0 0 0.6200 2.9500 0.0000 C 0 0 0 0 0 0 1.3400 3.6400 0.0000 C 0 0 0 0 0 0 -1.4500 1.6800 0.0000 N 0 0 0 0 0 0 -1.7600 -0.6600 0.0000 O 0 0 0 0 0 0 -3.6200 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 21 2 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 21 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 19 1 0 9 10 1 0 9 14 1 0 9 20 1 0 10 11 1 0 10 12 1 0 10 13 1 0 14 15 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 1 0 M END > (2140) ST047580 > (2140) C13H14F3N3O2 > (2140) 301.268402099609 > (2140) > (2140) 27 > (2140) D > (2140) 9 > (2140) MyriaScreenII > (2140) http://myriascreen.com/ > (2140) c1ccnc(C(N2C(C(F)(F)F)(CC(=N2)CCC)O)=O)c1 > (2140) 5-hydroxy-3-propyl-5-(trifluoromethyl)(2-pyrazolinyl) 2-pyridyl ketone > (2140) 5 > (2140) 4 > (2140) 4 > (2140) -3.43848633766174 > (2140) 1.24225699901581 > (2140) 2 > (2140) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.6000 2.7500 0.0000 C 0 0 0 0 0 0 -1.7300 3.2500 0.0000 C 0 0 0 0 0 0 -0.8700 2.7500 0.0000 C 0 0 0 0 0 0 -0.8900 1.7500 0.0000 C 0 0 0 0 0 0 -0.0200 1.2600 0.0000 C 0 0 0 0 0 0 -0.0400 0.2600 0.0000 C 0 0 0 0 0 0 -0.9300 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 1.7100 0.2600 0.0000 C 0 0 0 0 0 0 2.5700 -0.2600 0.0000 C 0 0 0 0 0 0 1.7100 1.2600 0.0000 N 0 0 0 0 0 0 0.8400 1.7500 0.0000 C 0 0 0 0 0 0 0.8400 2.7500 0.0000 O 0 0 0 0 0 0 0.8700 -1.2300 0.0000 C 0 0 0 0 0 0 1.7400 -1.7100 0.0000 C 0 0 0 0 0 0 1.7600 -2.7200 0.0000 C 0 0 0 0 0 0 0.9100 -3.2500 0.0000 C 0 0 0 0 0 0 0.0400 -2.7500 0.0000 C 0 0 0 0 0 0 0.0100 -1.7400 0.0000 C 0 0 0 0 0 0 2.6000 -1.1800 0.0000 O 0 0 0 0 0 0 -1.7500 1.2600 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 22 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 21 1 0 5 6 2 0 5 12 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 14 19 1 0 15 16 1 0 15 20 1 0 16 17 2 0 17 18 1 0 18 19 2 0 21 22 2 0 M END > (2141) ST047581 > (2141) C18H16N2O2 > (2141) 292.337310791016 > (2141) > (2141) 27 > (2141) E > (2141) 9 > (2141) MyriaScreenII > (2141) http://myriascreen.com/ > (2141) c1ccc(c2c(n(c(nc2=O)C)c2c(O)cccc2)C)cc1 > (2141) 1-(2-hydroxyphenyl)-2,6-dimethyl-5-phenylhydropyrimidin-4-one > (2141) 4 > (2141) 4 > (2141) 1 > (2141) -4.74938344955444 > (2141) 4.96538925170898 > (2141) 2 > (2141) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 3.6800 -0.6600 0.0000 N 0 0 0 0 0 0 3.3800 0.2800 0.0000 C 0 0 0 0 0 0 2.3900 0.2800 0.0000 C 0 0 0 0 0 0 2.0600 -0.6200 0.0000 C 0 0 0 0 0 0 2.8600 -1.2300 0.0000 C 0 0 0 0 0 0 2.7500 -2.2100 0.0000 C 0 0 0 0 0 0 1.8200 -2.5900 0.0000 C 0 0 0 0 0 0 1.0200 -2.0200 0.0000 C 0 0 0 0 0 0 1.1400 -1.0200 0.0000 C 0 0 0 0 0 0 1.8200 1.1100 0.0000 C 0 0 0 0 0 0 0.8200 1.0100 0.0000 C 0 0 0 0 0 0 0.2300 1.8400 0.0000 N 0 0 0 0 0 0 -0.7600 1.7400 0.0000 C 0 0 0 0 0 0 -1.3300 2.5900 0.0000 O 0 0 0 0 0 0 -1.1700 0.8200 0.0000 C 0 0 0 0 0 0 -0.5900 0.0100 0.0000 C 0 0 0 0 0 0 -1.0100 -0.9000 0.0000 C 0 0 0 0 0 0 -0.4100 -1.7200 0.0000 O 0 0 0 0 0 0 -1.9800 -0.9800 0.0000 C 0 0 0 0 0 0 -2.4100 -1.9000 0.0000 C 0 0 0 0 0 0 -3.4100 -2.0000 0.0000 C 0 0 0 0 0 0 -3.9900 -1.1800 0.0000 C 0 0 0 0 0 0 -3.5600 -0.2600 0.0000 C 0 0 0 0 0 0 -2.5800 -0.1700 0.0000 C 0 0 0 0 0 0 3.9900 1.0800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 25 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (2142) ST048234 > (2142) C21H22N2O2 > (2142) 334.41796875 > (2142) > (2142) 27 > (2142) F > (2142) 9 > (2142) MyriaScreenII > (2142) http://myriascreen.com/ > (2142) [nH]1c(c(CCNC(=O)CCC(=O)c2ccccc2)c2c1cccc2)C > (2142) N-[2-(2-methylindol-3-yl)ethyl]-4-oxo-4-phenylbutanamide > (2142) 4 > (2142) 4 > (2142) 6 > (2142) -4.85274696350098 > (2142) 4.15452766418457 > (2142) 2 > (2142) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 1.3700 -0.1500 0.0000 C 0 0 0 0 0 0 1.3700 0.8200 0.0000 N 0 0 0 0 0 0 0.4200 1.1500 0.0000 C 0 0 0 0 0 0 -0.1700 0.3700 0.0000 N 0 0 0 0 0 0 0.4200 -0.4500 0.0000 C 0 0 0 0 0 0 0.0900 -1.4300 0.0000 O 0 0 0 0 0 0 -1.1800 0.4700 0.0000 C 0 0 0 0 0 0 -1.8000 -0.3200 0.0000 C 0 0 0 0 0 0 -2.7800 -0.2000 0.0000 C 0 0 0 0 0 0 -3.1800 0.7000 0.0000 C 0 0 0 0 0 0 -4.1800 0.8100 0.0000 O 0 0 0 0 0 0 -4.7900 0.0000 0.0000 C 0 0 0 0 0 0 -5.3900 -0.7900 0.0000 F 0 0 0 0 0 0 -3.9800 -0.5900 0.0000 F 0 0 0 0 0 0 -5.6000 0.6100 0.0000 F 0 0 0 0 0 0 -2.5700 1.5200 0.0000 C 0 0 0 0 0 0 -1.5700 1.3900 0.0000 C 0 0 0 0 0 0 0.1400 2.1100 0.0000 O 0 0 0 0 0 0 1.1400 -1.1200 0.0000 C 0 0 0 0 0 0 0.9300 -2.1100 0.0000 F 0 0 0 0 0 0 1.7100 -1.9500 0.0000 F 0 0 0 0 0 0 2.1300 -1.3300 0.0000 F 0 0 0 0 0 0 2.3500 -0.3700 0.0000 N 0 0 0 0 0 0 3.0100 0.3600 0.0000 C 0 0 0 0 0 0 4.0000 0.1400 0.0000 C 0 0 0 0 0 0 4.8000 0.6900 0.0000 O 0 0 0 0 0 0 5.6000 0.1000 0.0000 C 0 0 0 0 0 0 5.2600 -0.8200 0.0000 C 0 0 0 0 0 0 4.2800 -0.8200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 1 0 1 23 1 0 2 3 1 0 3 4 1 0 3 18 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 17 2 0 8 9 2 0 9 10 1 0 10 11 1 0 10 16 2 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 1 0 19 20 1 0 19 21 1 0 19 22 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 29 2 0 26 27 1 0 27 28 2 0 28 29 1 0 M END > (2143) ST048342 > (2143) C16H11F6N3O4 > (2143) 423.271575927734 > (2143) > (2143) 27 > (2143) G > (2143) 9 > (2143) MyriaScreenII > (2143) http://myriascreen.com/ > (2143) N1C(C(N(c2ccc(OC(F)(F)F)cc2)C1=O)=O)(C(F)(F)F)NCc1occc1 > (2143) 5-[(2-furylmethyl)amino]-3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1, 3-diazolidine-2,4-dione > (2143) 7 > (2143) 4 > (2143) 3 > (2143) -3.7619686126709 > (2143) 1.58832049369812 > (2143) 4 > (2143) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 1.7000 0.5600 0.0000 C 0 0 0 0 0 0 0.8800 0.0000 0.0000 O 0 0 0 0 0 0 0.0700 0.5800 0.0000 C 0 0 0 0 0 0 0.3800 1.5400 0.0000 N 0 0 0 0 0 0 1.4300 1.5400 0.0000 N 0 0 0 0 0 0 -0.8800 0.2900 0.0000 C 0 0 0 0 0 0 -1.1000 -0.6700 0.0000 C 0 0 0 0 0 0 -2.0700 -0.9600 0.0000 C 0 0 0 0 0 0 -2.8100 -0.2700 0.0000 C 0 0 0 0 0 0 -3.7600 -0.5400 0.0000 C 0 0 0 0 0 0 -4.0100 -1.5400 0.0000 O 0 0 0 0 0 0 -4.4000 0.1800 0.0000 O 0 0 0 0 0 0 -5.3600 0.0100 0.0000 C 0 0 0 0 0 0 -6.0300 0.7600 0.0000 C 0 0 0 0 0 0 -2.5900 0.7000 0.0000 C 0 0 0 0 0 0 -1.6200 0.9600 0.0000 C 0 0 0 0 0 0 2.6300 0.2200 0.0000 C 0 0 0 0 0 0 3.4000 0.8300 0.0000 C 0 0 0 0 0 0 4.3400 0.5000 0.0000 C 0 0 0 0 0 0 5.1100 1.1400 0.0000 N 0 0 0 0 0 0 6.0300 0.7900 0.0000 O 0 0 0 0 0 0 4.9200 2.1000 0.0000 O 0 0 0 0 0 0 4.5400 -0.4700 0.0000 C 0 0 0 0 0 0 3.7700 -1.1200 0.0000 C 0 0 0 0 0 0 2.8100 -0.7600 0.0000 C 0 0 0 0 0 0 3.9600 -2.1000 0.0000 I 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 17 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 6 16 2 0 7 8 2 0 8 9 1 0 9 10 1 0 9 15 2 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 17 18 1 0 17 25 2 0 18 19 2 0 19 20 1 0 19 23 1 0 20 21 1 0 20 22 2 0 23 24 2 0 24 25 1 0 24 26 1 0 M CHG 2 20 1 21 -1 M END > (2144) ST048528 > (2144) C17H12IN3O5 > (2144) 465.203979492188 > (2144) > (2144) 27 > (2144) H > (2144) 9 > (2144) MyriaScreenII > (2144) http://myriascreen.com/ > (2144) c1(oc(c2ccc(C(=O)OCC)cc2)nn1)c1cc([N+]([O-])=O)cc(c1)I > (2144) ethyl 4-[5-(5-iodo-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzoate > (2144) 8 > (2144) 4 > (2144) 3 > (2144) -5.21499872207642 > (2144) 5.24179649353027 > (2144) 5 > (2144) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.8300 0.2500 0.0000 N 0 0 0 0 0 0 0.5100 -0.7000 0.0000 C 0 0 0 0 0 0 1.3200 -1.3000 0.0000 N 0 0 0 0 0 0 2.1300 -0.7100 0.0000 C 0 0 0 0 0 0 1.8300 0.2300 0.0000 C 0 0 0 0 0 0 2.5100 0.9700 0.0000 N 0 0 0 0 0 0 3.4800 0.7600 0.0000 C 0 0 0 0 0 0 3.7800 -0.2000 0.0000 C 0 0 0 0 0 0 3.1100 -0.9400 0.0000 C 0 0 0 0 0 0 -0.4900 -0.6900 0.0000 S 0 0 0 0 0 0 -0.8000 0.2600 0.0000 C 0 0 0 0 0 0 -1.7700 0.4800 0.0000 C 0 0 0 0 0 0 -2.0700 1.4200 0.0000 C 0 0 0 0 0 0 -1.2100 1.9500 0.0000 C 0 0 0 0 0 0 -2.4400 -0.2700 0.0000 C 0 0 0 0 0 0 -2.1300 -1.2100 0.0000 C 0 0 0 0 0 0 -2.8100 -1.9500 0.0000 C 0 0 0 0 0 0 -3.7800 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (2145) ST048655 > (2145) C14H21N3S > (2145) 263.406951904297 > (2145) > (2145) 27 > (2145) A > (2145) 10 > (2145) MyriaScreenII > (2145) http://myriascreen.com/ > (2145) [nH]1c(nc2c1nccc2)SCC(CC)CCCC > (2145) 2-(2-ethylhexylthio)imidazo[5,4-b]pyridine > (2145) 3 > (2145) 4 > (2145) 7 > (2145) -4.50277900695801 > (2145) 4.20081758499146 > (2145) 0 > (2145) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 3.0500 2.0200 0.0000 N 0 0 0 0 0 0 3.0500 1.0200 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5100 0.0000 C 0 0 0 0 0 0 1.3000 -0.9900 0.0000 C 0 0 0 0 0 0 0.4300 -0.5100 0.0000 C 0 0 0 0 0 0 -0.4300 -0.9900 0.0000 O 0 0 0 0 0 0 -1.3100 -0.5100 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0200 0.0000 C 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -1.2900 -2.4700 0.0000 I 0 0 0 0 0 0 -3.0300 -2.5100 0.0000 C 0 0 0 0 0 0 -3.9100 -2.0000 0.0000 C 0 0 0 0 0 0 -3.9100 -1.0200 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5100 0.0000 C 0 0 0 0 0 0 -1.3100 0.5000 0.0000 O 0 0 0 0 0 0 1.3000 -2.0000 0.0000 O 0 0 0 0 0 0 3.0500 -0.9900 0.0000 C 0 0 0 0 0 0 3.9100 -0.5100 0.0000 C 0 0 0 0 0 0 3.9100 0.5000 0.0000 C 0 0 0 0 0 0 3.9100 2.5100 0.0000 O 0 0 0 0 0 0 2.1900 2.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 2 0 2 3 1 0 2 20 2 0 3 4 2 0 4 5 1 0 4 18 1 0 5 6 1 0 5 17 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 9 15 2 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 18 19 2 0 19 20 1 0 M CHG 2 1 1 21 -1 M END > (2146) ST049149 > (2146) C15H10INO5 > (2146) 411.152618408203 > (2146) > (2146) 27 > (2146) B > (2146) 10 > (2146) MyriaScreenII > (2146) http://myriascreen.com/ > (2146) [N+](c1cc(C(COC(c2c(I)cccc2)=O)=O)ccc1)([O-])=O > (2146) 2-(3-nitrophenyl)-2-oxoethyl 2-iodobenzoate > (2146) 6 > (2146) 4 > (2146) 5 > (2146) -4.68468284606934 > (2146) 4.25797557830811 > (2146) 5 > (2146) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.3600 1.2900 0.0000 C 0 0 0 0 0 0 -1.9100 2.1100 0.0000 C 0 0 0 0 0 0 -2.7200 2.6800 0.0000 C 0 0 0 0 0 0 -3.5800 2.2500 0.0000 O 0 0 0 0 0 0 -2.6000 3.6700 0.0000 N 0 0 0 0 0 0 -1.7100 4.1200 0.0000 C 0 0 0 0 0 0 -1.6400 5.1000 0.0000 C 0 0 0 0 0 0 -2.4700 5.6500 0.0000 O 0 0 0 0 0 0 -3.3600 5.2000 0.0000 C 0 0 0 0 0 0 -3.4200 4.2100 0.0000 C 0 0 0 0 0 0 -0.3400 1.3600 0.0000 C 0 0 0 0 0 0 0.2200 0.5300 0.0000 C 0 0 0 0 0 0 -0.2200 -0.3800 0.0000 C 0 0 0 0 0 0 -1.2400 -0.4600 0.0000 C 0 0 0 0 0 0 -1.9500 -1.1800 0.0000 C 0 0 0 0 0 0 -1.9800 -2.1700 0.0000 C 0 0 0 0 0 0 -0.2700 -0.7200 0.0000 C 0 0 0 0 0 0 0.7300 -0.6400 0.0000 C 0 0 0 0 0 0 -1.8000 0.3700 0.0000 N 0 0 0 0 0 0 1.2100 0.5900 0.0000 C 0 0 0 0 0 0 1.6600 1.5100 0.0000 C 0 0 0 0 0 0 1.1000 2.3300 0.0000 C 0 0 0 0 0 0 0.0800 2.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 19 2 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 23 2 0 12 13 1 0 12 20 2 0 13 14 1 0 14 15 1 0 14 17 1 0 14 19 1 0 15 16 1 0 17 18 1 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (2147) ST049250 > (2147) C19H26N2O2 > (2147) 314.427734375 > (2147) H2SO4 > (2147) 27 > (2147) C > (2147) 10 > (2147) MyriaScreenII > (2147) http://myriascreen.com/ > (2147) C1(=NC(CC)(CC)Cc2c1cccc2)CC(N1CCOCC1)=O > (2147) 2-(3,3-diethyl(3,4-dihydroisoquinolyl))-1-morpholin-4-ylethan-1-one > (2147) 4 > (2147) 4 > (2147) 4 > (2147) -4.60175371170044 > (2147) 3.42997217178345 > (2147) 2 > (2147) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.2500 0.0000 0.0000 C 0 0 0 0 0 0 1.2400 0.0000 0.0000 C 0 0 0 0 0 0 1.7500 -0.8600 0.0000 C 0 0 0 0 0 0 2.7500 -0.8600 0.0000 C 0 0 0 0 0 0 3.2600 0.0000 0.0000 C 0 0 0 0 0 0 2.7500 0.8600 0.0000 C 0 0 0 0 0 0 1.7500 0.8600 0.0000 C 0 0 0 0 0 0 4.2600 0.0000 0.0000 Cl 0 0 0 0 0 0 1.2700 -1.7300 0.0000 Cl 0 0 0 0 0 0 -0.2600 -0.8600 0.0000 O 0 0 0 0 0 0 -0.2500 0.8600 0.0000 N 0 0 0 0 0 0 -1.2500 0.8600 0.0000 C 0 0 0 0 0 0 -1.7500 1.7300 0.0000 C 0 0 0 0 0 0 -2.7500 1.7300 0.0000 C 0 0 0 0 0 0 -3.2600 0.8600 0.0000 C 0 0 0 0 0 0 -2.7600 -0.0100 0.0000 C 0 0 0 0 0 0 -1.7600 -0.0100 0.0000 N 0 0 0 0 0 0 -4.2600 0.8600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 9 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 M END > (2148) ST050324 > (2148) C12H7Cl3N2O > (2148) 301.558563232422 > (2148) > (2148) 27 > (2148) D > (2148) 10 > (2148) MyriaScreenII > (2148) http://myriascreen.com/ > (2148) C(c1c(cc(cc1)Cl)Cl)(Nc1ncc(cc1)Cl)=O > (2148) (2,4-dichlorophenyl)-N-(5-chloro(2-pyridyl))carboxamide > (2148) 3 > (2148) 4 > (2148) 1 > (2148) -4.08134508132935 > (2148) 3.2585015296936 > (2148) 1 > (2148) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -1.4800 0.9900 0.0000 C 0 0 0 0 0 0 -2.3400 0.4900 0.0000 C 0 0 0 0 0 0 -3.2200 0.9800 0.0000 C 0 0 0 0 0 0 -3.2200 1.9900 0.0000 C 0 0 0 0 0 0 -4.1000 2.5100 0.0000 C 0 0 0 0 0 0 -4.9800 1.9900 0.0000 C 0 0 0 0 0 0 -4.9800 0.9800 0.0000 C 0 0 0 0 0 0 -4.1000 0.4600 0.0000 C 0 0 0 0 0 0 -2.3300 -0.5100 0.0000 C 0 0 0 0 0 0 -3.1700 -1.0300 0.0000 C 0 0 0 0 0 0 -3.1600 -2.0200 0.0000 C 0 0 0 0 0 0 -2.2800 -2.5100 0.0000 C 0 0 0 0 0 0 -1.4500 -1.9800 0.0000 C 0 0 0 0 0 0 -1.4800 -0.9900 0.0000 C 0 0 0 0 0 0 -0.6500 0.4500 0.0000 O 0 0 0 0 0 0 -1.4900 2.0200 0.0000 O 0 0 0 0 0 0 4.9800 0.5400 0.0000 C 0 0 0 0 0 0 4.4900 1.4100 0.0000 C 0 0 0 0 0 0 3.5200 1.4400 0.0000 C 0 0 0 0 0 0 2.9800 0.5600 0.0000 C 0 0 0 0 0 0 3.4600 -0.3000 0.0000 C 0 0 0 0 0 0 4.4700 -0.3000 0.0000 C 0 0 0 0 0 0 2.0100 0.5600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 16 2 0 2 3 1 0 2 9 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 23 1 0 21 22 1 0 M END > (2149) ST050327 > (2149) C20H25NO2 > (2149) 311.424041748047 > (2149) > (2149) 27 > (2149) E > (2149) 10 > (2149) MyriaScreenII > (2149) http://myriascreen.com/ > (2149) C(C(c1ccccc1)c1ccccc1)(=O)O.C1CCC(N)CC1 > (2149) 2,2-diphenylacetic acid, cyclohexylamine > (2149) 3 > (2149) 4 > (2149) 2 > (2149) -4.81155824661255 > (2149) 5.01416349411011 > (2149) 2 > (2149) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.4600 -2.4300 0.0000 C 0 0 0 0 0 0 -0.4600 -3.4300 0.0000 C 0 0 0 0 0 0 -1.4100 -3.7500 0.0000 N 0 0 0 0 0 0 -2.0000 -2.9300 0.0000 N 0 0 0 0 0 0 -1.4100 -2.1400 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2000 0.0000 C 0 0 0 0 0 0 -1.0500 -0.4700 0.0000 C 0 0 0 0 0 0 -1.3600 0.4800 0.0000 C 0 0 0 0 0 0 -2.3400 0.7000 0.0000 C 0 0 0 0 0 0 -2.9900 -0.0400 0.0000 C 0 0 0 0 0 0 -2.7100 -0.9900 0.0000 C 0 0 0 0 0 0 0.4100 -3.9400 0.0000 O 0 0 0 0 0 0 1.2800 -3.4600 0.0000 C 0 0 0 0 0 0 1.2900 -2.4500 0.0000 C 0 0 0 0 0 0 0.4400 -1.9400 0.0000 C 0 0 0 0 0 0 1.3300 -1.4700 0.0000 C 0 0 0 0 0 0 2.1900 -1.9900 0.0000 C 0 0 0 0 0 0 3.0700 -1.5200 0.0000 C 0 0 0 0 0 0 3.1000 -0.4900 0.0000 C 0 0 0 0 0 0 2.2500 0.0200 0.0000 C 0 0 0 0 0 0 1.3400 -0.4500 0.0000 C 0 0 0 0 0 0 3.9700 -0.0100 0.0000 O 0 0 0 0 0 0 4.8100 -0.5100 0.0000 C 0 0 0 0 0 0 5.7800 -0.7000 0.0000 C 0 0 0 0 0 0 6.7600 -0.5400 0.0000 C 0 0 0 0 0 0 2.1600 -1.9700 0.0000 C 0 0 0 0 0 0 2.4800 -1.7900 0.0000 N 0 0 0 0 0 0 2.1200 -3.9800 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 13 14 2 0 13 28 1 0 14 15 1 0 14 26 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 22 23 1 0 23 24 1 0 24 25 1 0 26 27 3 0 M END > (2150) ST050471 > (2150) C22H20N4O2 > (2150) 372.426574707031 > (2150) > (2150) 27 > (2150) F > (2150) 10 > (2150) MyriaScreenII > (2150) http://myriascreen.com/ > (2150) c12c(OC(=C(C1c1ccc(cc1)OCCC)C#N)N)[nH]nc2c1ccccc1 > (2150) 6-amino-3-phenyl-4-(4-propoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile > (2150) 6 > (2150) 4 > (2150) 2 > (2150) -4.94761657714844 > (2150) 4.79240083694458 > (2150) 2 > (2150) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -0.1900 0.3100 0.0000 C 0 0 0 0 0 0 -0.1900 1.2200 0.0000 C 0 0 0 0 0 0 -1.7800 1.2200 0.0000 C 0 0 0 0 0 0 -1.7800 0.3100 0.0000 C 0 0 0 0 0 0 -2.5800 -0.1400 0.0000 N 0 0 0 0 0 0 -3.3700 0.3100 0.0000 C 0 0 0 0 0 0 -3.3700 1.2200 0.0000 C 0 0 0 0 0 0 -2.5800 1.6700 0.0000 C 0 0 0 0 0 0 -4.9600 1.2200 0.0000 C 0 0 0 0 0 0 -4.9600 0.3100 0.0000 C 0 0 0 0 0 0 -4.1700 -0.1400 0.0000 C 0 0 0 0 0 0 -0.9800 -0.1400 0.0000 S 0 0 0 0 0 0 0.6400 1.6800 0.0000 N 0 0 0 0 0 0 0.6800 -0.1800 0.0000 C 0 0 0 0 0 0 0.6800 -1.1700 0.0000 O 0 0 0 0 0 0 1.5400 0.3200 0.0000 N 0 0 0 0 0 0 2.3700 -0.1900 0.0000 C 0 0 0 0 0 0 3.2600 0.3100 0.0000 C 0 0 0 0 0 0 3.2600 1.3000 0.0000 C 0 0 0 0 0 0 4.1100 -0.1900 0.0000 C 0 0 0 0 0 0 4.9600 0.3100 0.0000 C 0 0 0 0 0 0 4.1100 -1.1900 0.0000 C 0 0 0 0 0 0 3.2600 -1.6800 0.0000 C 0 0 0 0 0 0 2.3700 -1.1900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 14 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 12 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 17 24 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 23 24 2 0 M END > (2151) ST050562 > (2151) C19H19N3OS > (2151) 337.445465087891 > (2151) > (2151) 27 > (2151) G > (2151) 10 > (2151) MyriaScreenII > (2151) http://myriascreen.com/ > (2151) c1(sc2nc3CCCc3cc2c1N)C(Nc1c(c(C)ccc1)C)=O > (2151) (3-amino(5,6,7-trihydrocyclopenta[2,1-e]thiopheno[2,3-b]pyridin-2-yl))-N-(2,3- dimethylphenyl)carboxamide > (2151) 4 > (2151) 4 > (2151) 1 > (2151) -4.94626522064209 > (2151) 5.01740169525146 > (2151) 1 > (2151) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -3.0900 0.8400 0.0000 C 0 0 0 0 0 0 -2.1000 0.8400 0.0000 C 0 0 0 0 0 0 -1.6500 -0.0200 0.0000 C 0 0 0 0 0 0 -2.1200 -0.8400 0.0000 C 0 0 0 0 0 0 -3.1400 -0.8400 0.0000 C 0 0 0 0 0 0 -3.6200 -1.6800 0.0000 N 0 0 0 0 0 0 -3.6000 -0.0200 0.0000 O 0 0 0 0 0 0 -1.6500 -1.7200 0.0000 C 0 0 0 0 0 0 -1.2700 -2.6200 0.0000 N 0 0 0 0 0 0 -0.7100 -0.0200 0.0000 C 0 0 0 0 0 0 -0.2400 -0.8100 0.0000 C 0 0 0 0 0 0 0.7700 -0.8100 0.0000 C 0 0 0 0 0 0 1.2500 0.0000 0.0000 C 0 0 0 0 0 0 2.1300 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.8600 0.0000 O 0 0 0 0 0 0 2.6000 -0.8100 0.0000 O 0 0 0 0 0 0 3.6200 -0.8100 0.0000 C 0 0 0 0 0 0 0.7600 0.8500 0.0000 C 0 0 0 0 0 0 -0.2300 0.8500 0.0000 C 0 0 0 0 0 0 -1.6300 1.6900 0.0000 C 0 0 0 0 0 0 -0.6400 1.6900 0.0000 C 0 0 0 0 0 0 -0.1400 2.5500 0.0000 C 0 0 0 0 0 0 0.8600 2.5500 0.0000 C 0 0 0 0 0 0 -3.0600 2.5200 0.0000 N 0 0 0 0 0 0 -3.6000 1.6900 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 25 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 1 0 10 19 2 0 11 12 2 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 14 16 1 0 16 17 1 0 18 19 1 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 1 0 24 25 1 0 M END > (2152) ST050621 > (2152) C18H18N4O3 > (2152) 338.366088867188 > (2152) > (2152) 27 > (2152) H > (2152) 10 > (2152) MyriaScreenII > (2152) http://myriascreen.com/ > (2152) c12c(C(c3ccc(C(=O)OC)cc3)C(=C(O1)N)C#N)c(CCC)n[nH]2 > (2152) methyl 4-(6-amino-5-cyano-3-propyl-4H-pyrano[3,2-d]pyrazol-4-yl)benzoate > (2152) 7 > (2152) 4 > (2152) 3 > (2152) -4.15477561950684 > (2152) 2.93621301651001 > (2152) 3 > (2152) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 3.0100 -1.5000 0.0000 C 0 0 0 0 0 0 3.0100 -0.5100 0.0000 C 0 0 0 0 0 0 2.1600 -0.0200 0.0000 C 0 0 0 0 0 0 1.3100 -0.5100 0.0000 C 0 0 0 0 0 0 1.3100 -1.5000 0.0000 C 0 0 0 0 0 0 2.1600 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0100 0.0000 O 0 0 0 0 0 0 0.4300 -3.0000 0.0000 C 0 0 0 0 0 0 0.4100 0.0100 0.0000 N 0 0 0 0 0 0 -0.4500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.3200 0.0100 0.0000 C 0 0 0 0 0 0 -1.3200 0.9800 0.0000 C 0 0 0 0 0 0 -2.1800 1.4700 0.0000 C 0 0 0 0 0 0 -3.0400 0.9800 0.0000 C 0 0 0 0 0 0 -3.0400 0.0100 0.0000 C 0 0 0 0 0 0 -2.1800 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4500 1.4700 0.0000 N 0 0 0 0 0 0 0.4100 0.9800 0.0000 C 0 0 0 0 0 0 1.2600 1.4600 0.0000 C 0 0 0 0 0 0 2.1500 0.9100 0.0000 C 0 0 0 0 0 0 3.0500 1.4200 0.0000 C 0 0 0 0 0 0 3.0600 2.4400 0.0000 N 0 0 0 0 0 0 2.1600 2.9900 0.0000 C 0 0 0 0 0 0 1.2800 2.5000 0.0000 C 0 0 0 0 0 0 -0.4400 -1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 9 10 1 0 9 18 1 0 10 11 1 0 10 25 2 0 11 12 2 0 11 16 1 0 12 13 1 0 12 17 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (2153) ST050931 > (2153) C20H17N3O2 > (2153) 331.373992919922 > (2153) > (2153) 27 > (2153) A > (2153) 11 > (2153) MyriaScreenII > (2153) http://myriascreen.com/ > (2153) c1ccc(N2C(c3ccccc3NC2c2ccncc2)=O)c(OC)c1 > (2153) 3-(2-methoxyphenyl)-2-(4-pyridyl)-1,2,3-trihydroquinazolin-4-one > (2153) 5 > (2153) 4 > (2153) 1 > (2153) -4.27158212661743 > (2153) 2.46861028671265 > (2153) 2 > (2153) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.5000 0.0000 0.0000 C 0 0 0 0 0 0 -2.5000 0.9600 0.0000 C 0 0 0 0 0 0 -4.2300 0.9600 0.0000 C 0 0 0 0 0 0 -4.2300 0.0000 0.0000 C 0 0 0 0 0 0 -5.0700 -0.4900 0.0000 C 0 0 0 0 0 0 -5.9300 0.0000 0.0000 C 0 0 0 0 0 0 -5.9300 0.9600 0.0000 C 0 0 0 0 0 0 -5.0700 1.4500 0.0000 C 0 0 0 0 0 0 -3.3600 -0.4900 0.0000 S 0 0 0 0 0 0 -1.6500 1.4300 0.0000 Cl 0 0 0 0 0 0 -1.6500 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8200 0.0100 0.0000 N 0 0 0 0 0 0 0.0300 -0.4500 0.0000 C 0 0 0 0 0 0 0.8500 -0.0100 0.0000 C 0 0 0 0 0 0 1.7000 -0.4900 0.0000 O 0 0 0 0 0 0 2.5800 0.0000 0.0000 C 0 0 0 0 0 0 2.5800 0.9600 0.0000 C 0 0 0 0 0 0 3.4200 1.4500 0.0000 C 0 0 0 0 0 0 4.2600 0.9600 0.0000 C 0 0 0 0 0 0 4.2600 0.0000 0.0000 C 0 0 0 0 0 0 3.4200 -0.5000 0.0000 C 0 0 0 0 0 0 5.0900 1.4200 0.0000 O 0 0 0 0 0 0 5.9300 0.9600 0.0000 C 0 0 0 0 0 0 -1.6500 -1.4500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 9 1 0 1 11 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 2 0 11 12 1 0 11 24 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 22 23 1 0 M END > (2154) ST051055 > (2154) C18H16ClNO3S > (2154) 361.848693847656 > (2154) > (2154) 27 > (2154) B > (2154) 11 > (2154) MyriaScreenII > (2154) http://myriascreen.com/ > (2154) c1(sc2ccccc2c1Cl)C(=O)NCCOc1ccc(cc1)OC > (2154) (3-chlorobenzo[b]thiophen-2-yl)-N-[2-(4-methoxyphenoxy)ethyl]carboxamide > (2154) 4 > (2154) 4 > (2154) 4 > (2154) -5.06131601333618 > (2154) 5.02530002593994 > (2154) 3 > (2154) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.6900 0.0100 0.0000 C 0 0 0 0 0 0 -0.8600 0.4800 0.0000 C 0 0 0 0 0 0 -0.0300 0.0100 0.0000 N 0 0 0 0 0 0 0.8100 0.4800 0.0000 C 0 0 0 0 0 0 1.7000 -0.0100 0.0000 C 0 0 0 0 0 0 2.5200 0.4700 0.0000 O 0 0 0 0 0 0 3.3400 -0.0100 0.0000 C 0 0 0 0 0 0 3.3400 -0.9600 0.0000 C 0 0 0 0 0 0 1.7000 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8600 1.4300 0.0000 O 0 0 0 0 0 0 -2.5200 0.4800 0.0000 C 0 0 0 0 0 0 -2.5200 1.4300 0.0000 O 0 0 0 0 0 0 -3.3400 0.0100 0.0000 C 0 0 0 0 0 0 -3.3400 -0.9500 0.0000 C 0 0 0 0 0 0 -2.5200 -1.4300 0.0000 C 0 0 0 0 0 0 -1.6900 -0.9500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 16 2 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 9 2 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (2155) ST051451 > (2155) C12H11NO3 > (2155) 217.224273681641 > (2155) > (2155) 27 > (2155) C > (2155) 11 > (2155) MyriaScreenII > (2155) http://myriascreen.com/ > (2155) c1(C(NCc2occc2)=O)c(O)cccc1 > (2155) N-(2-furylmethyl)(2-hydroxyphenyl)carboxamide > (2155) 4 > (2155) 4 > (2155) 4 > (2155) -3.55879402160645 > (2155) 2.64797019958496 > (2155) 3 > (2155) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.7100 0.0000 C 0 0 0 0 0 0 -1.2700 1.2200 0.0000 C 0 0 0 0 0 0 -1.2700 2.2500 0.0000 O 0 0 0 0 0 0 -0.4000 0.7500 0.0000 N 0 0 0 0 0 0 0.4600 1.2200 0.0000 C 0 0 0 0 0 0 1.3100 0.7500 0.0000 C 0 0 0 0 0 0 2.1900 1.2600 0.0000 O 0 0 0 0 0 0 3.0500 0.7800 0.0000 C 0 0 0 0 0 0 3.9300 1.2600 0.0000 C 0 0 0 0 0 0 4.7800 0.7800 0.0000 C 0 0 0 0 0 0 4.7800 -0.2400 0.0000 C 0 0 0 0 0 0 3.9300 -0.7100 0.0000 C 0 0 0 0 0 0 3.0600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2800 0.0000 C 0 0 0 0 0 0 -3.0200 -0.7500 0.0000 C 0 0 0 0 0 0 -3.8800 -0.2800 0.0000 C 0 0 0 0 0 0 -3.8800 0.7100 0.0000 C 0 0 0 0 0 0 -3.0200 1.2200 0.0000 C 0 0 0 0 0 0 -4.7800 1.2200 0.0000 O 0 0 0 0 0 0 -4.7800 2.2500 0.0000 C 0 0 0 0 0 0 -3.0500 -1.7700 0.0000 O 0 0 0 0 0 0 -3.9300 -2.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 18 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 15 16 1 0 15 21 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 21 22 1 0 M END > (2156) ST051671 > (2156) C17H19NO4 > (2156) 301.342193603516 > (2156) > (2156) 27 > (2156) D > (2156) 11 > (2156) MyriaScreenII > (2156) http://myriascreen.com/ > (2156) c1(C(=O)NCCOc2ccccc2)cc(OC)cc(c1)OC > (2156) (3,5-dimethoxyphenyl)-N-(2-phenoxyethyl)carboxamide > (2156) 5 > (2156) 4 > (2156) 5 > (2156) -4.31457710266113 > (2156) 3.35187697410584 > (2156) 4 > (2156) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 34 0 0 0 0 0 0 0 0999 V2000 0.4400 -1.9600 0.0000 C 0 0 0 0 0 0 -0.4300 -2.4800 0.0000 C 0 0 0 0 0 0 -1.2900 -2.0100 0.0000 C 0 0 0 0 0 0 -2.1400 -2.4800 0.0000 C 0 0 0 0 0 0 -3.0300 -1.9600 0.0000 C 0 0 0 0 0 0 -3.9100 -2.4800 0.0000 O 0 0 0 0 0 0 -3.0300 -0.9500 0.0000 N 0 0 0 0 0 0 -3.8800 -0.4700 0.0000 C 0 0 0 0 0 0 -3.8800 0.5200 0.0000 C 0 0 0 0 0 0 -4.7400 1.0400 0.0000 O 0 0 0 0 0 0 -4.7400 2.0500 0.0000 C 0 0 0 0 0 0 -5.6000 2.5300 0.0000 C 0 0 0 0 0 0 -5.6000 3.5400 0.0000 C 0 0 0 0 0 0 -6.4600 4.0200 0.0000 C 0 0 0 0 0 0 -7.3100 3.5400 0.0000 C 0 0 0 0 0 0 -7.3100 2.5300 0.0000 C 0 0 0 0 0 0 -6.4600 2.0500 0.0000 C 0 0 0 0 0 0 -2.1400 -3.4800 0.0000 C 0 0 0 0 0 0 -1.2900 -4.0200 0.0000 C 0 0 0 0 0 0 -0.4300 -3.4800 0.0000 C 0 0 0 0 0 0 0.4400 -0.9500 0.0000 O 0 0 0 0 0 0 1.3000 -2.4800 0.0000 N 0 0 0 0 0 0 2.1600 -1.9600 0.0000 C 0 0 0 0 0 0 3.0300 -2.4800 0.0000 C 0 0 0 0 0 0 3.8700 -1.9600 0.0000 O 0 0 0 0 0 0 4.7300 -2.4800 0.0000 C 0 0 0 0 0 0 5.5800 -1.9600 0.0000 C 0 0 0 0 0 0 5.5800 -0.9500 0.0000 C 0 0 0 0 0 0 6.4400 -0.4700 0.0000 C 0 0 0 0 0 0 7.3100 -0.9500 0.0000 C 0 0 0 0 0 0 7.3100 -1.9600 0.0000 C 0 0 0 0 0 0 6.4400 -2.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 21 2 0 1 22 1 0 2 3 1 0 2 20 2 0 3 4 2 0 4 5 1 0 4 18 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 19 20 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 32 2 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 M END > (2157) ST051813 > (2157) C26H28N2O4 > (2157) 432.519409179688 > (2157) > (2157) 27 > (2157) E > (2157) 11 > (2157) MyriaScreenII > (2157) http://myriascreen.com/ > (2157) C(c1cc(C(=O)NCCOCc2ccccc2)ccc1)(=O)NCCOCc1ccccc1 > (2157) N-[2-(phenylmethoxy)ethyl](3-{N-[2-(phenylmethoxy)ethyl]carbamoyl}phenyl)carbo xamide > (2157) 6 > (2157) 4 > (2157) 10 > (2157) -5.05388784408569 > (2157) 3.50545120239258 > (2157) 4 > (2157) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 0.7400 -0.8200 0.0000 N 0 0 0 0 0 0 0.2500 0.0700 0.0000 C 0 0 0 0 0 0 -0.7600 0.0700 0.0000 O 0 0 0 0 0 0 0.7400 0.9200 0.0000 C 0 0 0 0 0 0 1.7500 0.9200 0.0000 C 0 0 0 0 0 0 2.2400 1.7800 0.0000 C 0 0 0 0 0 0 1.7500 2.6500 0.0000 C 0 0 0 0 0 0 0.7400 2.6500 0.0000 C 0 0 0 0 0 0 0.2500 1.7800 0.0000 C 0 0 0 0 0 0 1.7300 -0.8200 0.0000 C 0 0 0 0 0 0 2.2400 -1.7000 0.0000 C 0 0 0 0 0 0 3.2300 -1.7000 0.0000 C 0 0 0 0 0 0 3.7400 -0.8200 0.0000 N 0 0 0 0 0 0 3.2300 0.0500 0.0000 C 0 0 0 0 0 0 2.2400 0.0500 0.0000 C 0 0 0 0 0 0 4.2400 0.0500 0.0000 C 0 0 0 0 0 0 2.7400 0.9400 0.0000 C 0 0 0 0 0 0 4.2300 -1.7000 0.0000 C 0 0 0 0 0 0 2.7200 -2.6500 0.0000 C 0 0 0 0 0 0 0.2500 -1.6600 0.0000 C 0 0 0 0 0 0 -0.7600 -1.6600 0.0000 C 0 0 0 0 0 0 -1.2700 -2.5100 0.0000 C 0 0 0 0 0 0 -2.2600 -2.5100 0.0000 C 0 0 0 0 0 0 -2.7600 -1.6600 0.0000 C 0 0 0 0 0 0 -3.7500 -1.6600 0.0000 N 0 0 0 0 0 0 -4.2400 -2.5100 0.0000 C 0 0 0 0 0 0 -4.2400 -0.8000 0.0000 C 0 0 0 0 0 0 -2.2600 -0.8200 0.0000 C 0 0 0 0 0 0 -1.2600 -0.8200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 20 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 12 18 1 0 12 19 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 20 21 1 0 21 22 1 0 21 29 2 0 22 23 2 0 23 24 1 0 24 25 1 0 24 28 2 0 25 26 1 0 25 27 1 0 28 29 1 0 M END > (2158) ST051873 > (2158) C25H35N3O > (2158) 393.572509765625 > (2158) HCl > (2158) 27 > (2158) F > (2158) 11 > (2158) MyriaScreenII > (2158) http://myriascreen.com/ > (2158) N(C(=O)c1ccccc1)(C1CC(C)(C)NC(C1)(C)C)Cc1ccc(cc1)N(C)C > (2158) N-{[4-(dimethylamino)phenyl]methyl}phenyl-N-(2,2,6,6-tetramethyl(4-piperidyl)) carboxamide > (2158) 4 > (2158) 3 > (2158) 2 > (2158) -5.80957698822021 > (2158) 6.07677841186523 > (2158) 1 > (2158) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -1.6700 -1.5000 0.0000 C 0 0 0 0 0 0 -2.5200 -1.0000 0.0000 C 0 0 0 0 0 0 -3.3500 -1.5000 0.0000 C 0 0 0 0 0 0 -3.3500 -2.4700 0.0000 C 0 0 0 0 0 0 -2.5200 -2.9500 0.0000 N 0 0 0 0 0 0 -1.6700 -2.4700 0.0000 C 0 0 0 0 0 0 -0.8200 -2.9500 0.0000 C 0 0 0 0 0 0 -4.1900 -2.9500 0.0000 C 0 0 0 0 0 0 -5.0300 -2.4700 0.0000 C 0 0 0 0 0 0 -5.0300 -1.5000 0.0000 C 0 0 0 0 0 0 -4.1900 -1.0000 0.0000 C 0 0 0 0 0 0 -4.1900 -0.0400 0.0000 O 0 0 0 0 0 0 -2.5200 1.0100 0.0000 C 0 0 0 0 0 0 -1.6800 1.5000 0.0000 C 0 0 0 0 0 0 -0.8500 1.0200 0.0000 Br 0 0 0 0 0 0 -1.6800 2.4700 0.0000 C 0 0 0 0 0 0 -2.5200 2.9500 0.0000 C 0 0 0 0 0 0 -3.3600 2.4700 0.0000 C 0 0 0 0 0 0 -3.3600 1.5000 0.0000 C 0 0 0 0 0 0 -0.8200 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8200 -0.0300 0.0000 O 0 0 0 0 0 0 0.0100 -1.4900 0.0000 O 0 0 0 0 0 0 0.8500 -1.0000 0.0000 C 0 0 0 0 0 0 1.6800 -1.4800 0.0000 C 0 0 0 0 0 0 2.5200 -0.9900 0.0000 O 0 0 0 0 0 0 3.3600 -1.4700 0.0000 C 0 0 0 0 0 0 4.1900 -0.9900 0.0000 C 0 0 0 0 0 0 5.0300 -1.4700 0.0000 C 0 0 0 0 0 0 5.0300 -2.4400 0.0000 C 0 0 0 0 0 0 4.2000 -2.9200 0.0000 C 0 0 0 0 0 0 3.3600 -2.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 20 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 13 14 2 0 13 19 1 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 31 2 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 M END > (2159) ST052219 > (2159) C25H24BrNO4 > (2159) 482.373901367188 > (2159) > (2159) 27 > (2159) G > (2159) 11 > (2159) MyriaScreenII > (2159) http://myriascreen.com/ > (2159) C=1(C(C=2C(=O)CCCC2NC1C)c1c(Br)cccc1)C(=O)OCCOc1ccccc1 > (2159) 2-phenoxyethyl 4-(2-bromophenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline- 3-carboxylate > (2159) 5 > (2159) 3 > (2159) 6 > (2159) -5.88841485977173 > (2159) 6.41590976715088 > (2159) 4 > (2159) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.4900 0.0000 C 0 0 0 0 0 0 0.4300 -0.9900 0.0000 C 0 0 0 0 0 0 1.3100 -1.4900 0.0000 N 0 0 0 0 0 0 2.1700 -0.9900 0.0000 C 0 0 0 0 0 0 3.0300 -1.4800 0.0000 C 0 0 0 0 0 0 3.0300 -2.4700 0.0000 O 0 0 0 0 0 0 3.9000 -2.9700 0.0000 C 0 0 0 0 0 0 3.8900 -0.9800 0.0000 C 0 0 0 0 0 0 3.8800 0.0200 0.0000 C 0 0 0 0 0 0 3.0100 0.5100 0.0000 C 0 0 0 0 0 0 2.1500 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.0200 0.0000 O 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -3.0000 0.0000 N 0 0 0 0 0 0 -2.1600 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1600 -1.4900 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0100 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5100 0.0000 C 0 0 0 0 0 0 -1.3000 2.0100 0.0000 C 0 0 0 0 0 0 -2.1600 1.5100 0.0000 C 0 0 0 0 0 0 -2.1600 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 3.0000 0.0000 Cl 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0100 0.0000 O 0 0 0 0 0 0 -3.9000 -1.4900 0.0000 C 0 0 0 0 0 0 -3.9000 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -3.0000 0.0000 C 0 0 0 0 0 0 0.4300 -3.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 17 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 13 14 1 0 13 30 1 0 14 15 1 0 15 16 2 0 15 29 1 0 16 17 1 0 16 25 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 M END > (2160) ST052292 > (2160) C24H23ClN2O3 > (2160) 422.911010742188 > (2160) > (2160) 27 > (2160) H > (2160) 11 > (2160) MyriaScreenII > (2160) http://myriascreen.com/ > (2160) C1(C(Nc2c(OC)cccc2)=O)=C(NC2=C(C1c1ccc(cc1)Cl)C(=O)CCC2)C > (2160) [4-(4-chlorophenyl)-2-methyl-5-oxo(3-1,4,6,7,8-pentahydroquinolyl)]-N-(2-metho xyphenyl)carboxamide > (2160) 5 > (2160) 4 > (2160) 2 > (2160) -5.497727394104 > (2160) 5.75885152816772 > (2160) 3 > (2160) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 1.4900 -1.1600 0.0000 C 0 0 0 0 0 0 1.1500 -0.2200 0.0000 C 0 0 0 0 0 0 0.1600 -0.0400 0.0000 N 0 0 0 0 0 0 -0.4800 -0.8100 0.0000 C 0 0 0 0 0 0 -0.1400 -1.7500 0.0000 C 0 0 0 0 0 0 0.8400 -1.9200 0.0000 C 0 0 0 0 0 0 1.1800 -2.8600 0.0000 C 0 0 0 0 0 0 1.1800 -3.8600 0.0000 O 0 0 0 0 0 0 2.0400 -4.3600 0.0000 C 0 0 0 0 0 0 2.3800 -5.3000 0.0000 C 0 0 0 0 0 0 3.3700 -5.4800 0.0000 C 0 0 0 0 0 0 3.7100 -6.4200 0.0000 C 0 0 0 0 0 0 3.0600 -7.1900 0.0000 C 0 0 0 0 0 0 2.0800 -7.0100 0.0000 C 0 0 0 0 0 0 1.7400 -6.0700 0.0000 C 0 0 0 0 0 0 -0.7900 -2.5100 0.0000 C 0 0 0 0 0 0 -1.7700 -2.3300 0.0000 O 0 0 0 0 0 0 -2.4200 -3.1000 0.0000 C 0 0 0 0 0 0 -3.4000 -3.2700 0.0000 C 0 0 0 0 0 0 -0.4500 -3.4500 0.0000 O 0 0 0 0 0 0 -1.4700 -0.6300 0.0000 C 0 0 0 0 0 0 1.7900 0.5500 0.0000 C 0 0 0 0 0 0 2.7800 0.3700 0.0000 C 0 0 0 0 0 0 3.1200 -0.5700 0.0000 C 0 0 0 0 0 0 2.4700 -1.3300 0.0000 C 0 0 0 0 0 0 2.8100 -2.2800 0.0000 O 0 0 0 0 0 0 3.4200 1.1300 0.0000 C 0 0 0 0 0 0 3.7200 0.7100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 2 0 4 21 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 1 0 22 23 1 0 23 24 1 0 23 27 1 0 23 28 1 0 24 25 1 0 25 26 2 0 M END > (2161) R407054 > (2161) C23H29NO4 > (2161) 383.487609863281 > (2161) > (2161) 28 > (2161) A > (2161) 2 > (2161) MyriaScreenII > (2161) http://myriascreen.com/ > (2161) C12=C(NC(=C(C1COCc1ccccc1)C(OCC)=O)C)CC(CC2=O)(C)C > (2161) ethyl 2,7,7-trimethyl-5-oxo-4-[(phenylmethoxy)methyl]-1,4,6,7,8-pentahydroquin oline-3-carboxylate > (2161) 5 > (2161) 4 > (2161) 6 > (2161) -5.16405916213989 > (2161) 4.60589933395386 > (2161) 4 > (2161) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.3300 3.9500 0.0000 C 0 0 0 0 0 0 -1.2900 3.7800 0.0000 C 0 0 0 0 0 0 -1.6200 2.8700 0.0000 N 0 0 0 0 0 0 -1.0000 2.1200 0.0000 C 0 0 0 0 0 0 -0.0400 2.2900 0.0000 C 0 0 0 0 0 0 0.2900 3.2100 0.0000 C 0 0 0 0 0 0 1.2500 3.3800 0.0000 C 0 0 0 0 0 0 1.8800 2.6300 0.0000 C 0 0 0 0 0 0 3.1700 3.7100 0.0000 C 0 0 0 0 0 0 2.5400 4.4600 0.0000 C 0 0 0 0 0 0 1.5800 4.2900 0.0000 S 0 0 0 0 0 0 0.5900 1.5500 0.0000 C 0 0 0 0 0 0 1.5400 1.7200 0.0000 O 0 0 0 0 0 0 2.1700 0.9700 0.0000 C 0 0 0 0 0 0 3.0100 0.4900 0.0000 C 0 0 0 0 0 0 0.2500 0.6300 0.0000 O 0 0 0 0 0 0 -1.3300 1.2100 0.0000 C 0 0 0 0 0 0 -1.9200 4.5300 0.0000 C 0 0 0 0 0 0 -1.5800 5.4400 0.0000 C 0 0 0 0 0 0 -0.6300 5.6100 0.0000 C 0 0 0 0 0 0 0.0000 4.8700 0.0000 C 0 0 0 0 0 0 0.9600 5.0400 0.0000 O 0 0 0 0 0 0 -1.7500 6.4000 0.0000 C 0 0 0 0 0 0 -2.2100 6.1900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 1 0 18 19 1 0 19 20 1 0 19 23 1 0 19 24 1 0 20 21 1 0 21 22 2 0 M END > (2162) R407135 > (2162) C19H23NO3S > (2162) 345.462554931641 > (2162) > (2162) 28 > (2162) B > (2162) 2 > (2162) MyriaScreenII > (2162) http://myriascreen.com/ > (2162) C12=C(NC(=C(C1c1cccs1)C(OCC)=O)C)CC(CC2=O)(C)C > (2162) ethyl 2,7,7-trimethyl-5-oxo-4-(2-thienyl)-1,4,6,7,8-pentahydroquinoline-3-carb oxylate > (2162) 4 > (2162) 4 > (2162) 4 > (2162) -4.99535989761353 > (2162) 4.90407276153564 > (2162) 3 > (2162) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 N 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 N 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 3 0 17 18 3 0 M END > (2163) R407232 > (2163) C14H12N4 > (2163) 236.276245117188 > (2163) > (2163) 28 > (2163) C > (2163) 2 > (2163) MyriaScreenII > (2163) http://myriascreen.com/ > (2163) C1(=C(NC(=C(C1c1cnccc1)C#N)C)C)C#N > (2163) 2,6-dimethyl-4-(3-pyridyl)-1,4-dihydropyridine-3,5-dicarbonitrile > (2163) 4 > (2163) 4 > (2163) 1 > (2163) -3.34863948822021 > (2163) 1.03547835350037 > (2163) 0 > (2163) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -0.8000 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8000 -1.7500 0.0000 C 0 0 0 0 0 0 0.0700 -2.2500 0.0000 N 0 0 0 0 0 0 0.9300 -1.7500 0.0000 C 0 0 0 0 0 0 0.9300 -0.7500 0.0000 C 0 0 0 0 0 0 0.0700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0700 0.7500 0.0000 C 0 0 0 0 0 0 -0.8000 1.2500 0.0000 C 0 0 0 0 0 0 -0.8000 2.2500 0.0000 N 0 0 0 0 0 0 0.0700 2.7500 0.0000 C 0 0 0 0 0 0 0.9300 2.2500 0.0000 C 0 0 0 0 0 0 0.9300 1.2500 0.0000 C 0 0 0 0 0 0 1.8000 -0.2500 0.0000 C 0 0 0 0 0 0 1.8000 0.7500 0.0000 O 0 0 0 0 0 0 2.6700 -0.7500 0.0000 C 0 0 0 0 0 0 2.6700 -1.7500 0.0000 C 0 0 0 0 0 0 1.8000 -2.2500 0.0000 C 0 0 0 0 0 0 2.6700 -2.7500 0.0000 C 0 0 0 0 0 0 3.5300 -2.2500 0.0000 C 0 0 0 0 0 0 -1.6700 -2.2500 0.0000 C 0 0 0 0 0 0 -2.5300 -1.7500 0.0000 C 0 0 0 0 0 0 -2.5300 -0.7500 0.0000 C 0 0 0 0 0 0 -1.6700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.6700 0.7500 0.0000 O 0 0 0 0 0 0 -3.5300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4000 -2.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 20 21 1 0 21 22 1 0 21 25 1 0 21 26 1 0 22 23 1 0 23 24 2 0 M END > (2164) R407267 > (2164) C22H26N2O2 > (2164) 350.460723876953 > (2164) > (2164) 28 > (2164) D > (2164) 2 > (2164) MyriaScreenII > (2164) http://myriascreen.com/ > (2164) C12=C(NC3=C(C1c1cnccc1)C(=O)CC(C3)(C)C)CC(CC2=O)(C)C > (2164) 3,3,6,6-tetramethyl-9-(3-pyridyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione > (2164) 4 > (2164) 4 > (2164) 1 > (2164) -4.81859445571899 > (2164) 3.87403392791748 > (2164) 2 > (2164) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -0.7800 -1.7100 0.0000 C 0 0 0 0 0 0 -0.7800 -2.6800 0.0000 C 0 0 0 0 0 0 0.0700 -3.1700 0.0000 N 0 0 0 0 0 0 0.9100 -2.6800 0.0000 C 0 0 0 0 0 0 0.9100 -1.7100 0.0000 C 0 0 0 0 0 0 0.0700 -1.2200 0.0000 C 0 0 0 0 0 0 0.0700 -0.2400 0.0000 C 0 0 0 0 0 0 -0.7800 1.2200 0.0000 C 0 0 0 0 0 0 0.0700 1.7100 0.0000 C 0 0 0 0 0 0 0.0700 2.6800 0.0000 C 0 0 0 0 0 0 -0.7800 3.1700 0.0000 C 0 0 0 0 0 0 -1.6300 2.6800 0.0000 C 0 0 0 0 0 0 -1.6300 1.7100 0.0000 C 0 0 0 0 0 0 0.9100 1.2200 0.0000 N 0 0 0 0 0 0 0.9100 0.2400 0.0000 C 0 0 0 0 0 0 1.7600 -1.2200 0.0000 C 0 0 0 0 0 0 1.7600 -0.2400 0.0000 O 0 0 0 0 0 0 2.6000 0.2400 0.0000 C 0 0 0 0 0 0 2.6000 -1.7100 0.0000 O 0 0 0 0 0 0 1.7600 -3.1700 0.0000 C 0 0 0 0 0 0 -1.6300 -3.1700 0.0000 C 0 0 0 0 0 0 -2.4700 -2.6800 0.0000 C 0 0 0 0 0 0 -3.4500 -2.6800 0.0000 C 0 0 0 0 0 0 -2.4700 -1.7100 0.0000 C 0 0 0 0 0 0 -1.6300 -1.2200 0.0000 C 0 0 0 0 0 0 -1.6300 -0.2400 0.0000 O 0 0 0 0 0 0 -3.3200 -3.1700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 2 0 4 20 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 2 0 8 9 2 0 8 13 1 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 16 17 1 0 16 19 2 0 17 18 1 0 21 22 1 0 22 23 1 0 22 24 1 0 22 27 1 0 24 25 1 0 25 26 2 0 M END > (2165) R407291 > (2165) C22H24N2O3 > (2165) 364.444244384766 > (2165) > (2165) 28 > (2165) E > (2165) 2 > (2165) MyriaScreenII > (2165) http://myriascreen.com/ > (2165) C12=C(NC(=C(C1c1c[nH]c3c1cccc3)C(OC)=O)C)CC(C)(CC2=O)C > (2165) methyl 4-indol-3-yl-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carb oxylate > (2165) 5 > (2165) 4 > (2165) 3 > (2165) -5.12275791168213 > (2165) 4.9598126411438 > (2165) 3 > (2165) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.7900 -1.7700 0.0000 C 0 0 0 0 0 0 1.1300 -2.7100 0.0000 C 0 0 0 0 0 0 2.1200 -2.8900 0.0000 N 0 0 0 0 0 0 2.7600 -2.1200 0.0000 C 0 0 0 0 0 0 2.4200 -1.1800 0.0000 C 0 0 0 0 0 0 1.4300 -1.0100 0.0000 C 0 0 0 0 0 0 1.0900 -0.0700 0.0000 C 0 0 0 0 0 0 0.1100 0.1000 0.0000 C 0 0 0 0 0 0 -0.2300 1.0400 0.0000 C 0 0 0 0 0 0 0.4100 1.8100 0.0000 C 0 0 0 0 0 0 1.3900 1.6400 0.0000 C 0 0 0 0 0 0 1.7400 0.7000 0.0000 C 0 0 0 0 0 0 0.0700 2.7500 0.0000 C 0 0 0 0 0 0 -0.8000 3.2500 0.0000 C 0 0 0 0 0 0 3.0600 -0.4200 0.0000 C 0 0 0 0 0 0 4.0500 -0.5900 0.0000 O 0 0 0 0 0 0 4.6900 0.1700 0.0000 C 0 0 0 0 0 0 2.7200 0.5200 0.0000 O 0 0 0 0 0 0 3.7500 -2.3000 0.0000 C 0 0 0 0 0 0 0.4900 -3.4800 0.0000 C 0 0 0 0 0 0 -0.5000 -3.3100 0.0000 C 0 0 0 0 0 0 -1.1400 -4.0700 0.0000 C 0 0 0 0 0 0 -0.8400 -2.3700 0.0000 C 0 0 0 0 0 0 -0.1900 -1.6000 0.0000 C 0 0 0 0 0 0 -0.5400 -0.6600 0.0000 O 0 0 0 0 0 0 -1.4300 -3.6500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 1 0 15 18 2 0 16 17 1 0 20 21 1 0 21 22 1 0 21 23 1 0 21 26 1 0 23 24 1 0 24 25 2 0 M END > (2166) R407305 > (2166) C22H27NO3 > (2166) 353.461334228516 > (2166) > (2166) 28 > (2166) F > (2166) 2 > (2166) MyriaScreenII > (2166) http://myriascreen.com/ > (2166) C12=C(NC(=C(C1c1ccc(cc1)CC)C(OC)=O)C)CC(C)(CC2=O)C > (2166) methyl 4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3 -carboxylate > (2166) 4 > (2166) 4 > (2166) 2 > (2166) -5.32025098800659 > (2166) 5.58949089050293 > (2166) 3 > (2166) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 30 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 N 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 N 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 2.7500 0.0000 C 0 0 0 0 0 0 -1.3000 3.2500 0.0000 O 0 0 0 0 0 0 -2.1700 2.7500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 1.3000 -3.2500 0.0000 C 0 0 0 0 0 0 2.1700 -2.7500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -2.7500 0.0000 C 0 0 0 0 0 0 3.0300 -3.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 2 0 4 5 1 0 4 13 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 22 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (2167) R407321 > (2167) C23H20N2O > (2167) 340.424682617188 > (2167) > (2167) 28 > (2167) G > (2167) 2 > (2167) MyriaScreenII > (2167) http://myriascreen.com/ > (2167) c12c(nc(cc1N1CCOCC1)c1ccc3c(c1)cccc3)cccc2 > (2167) 4-(2-(2-naphthyl)-4-quinolyl)morpholine > (2167) 3 > (2167) 4 > (2167) 1 > (2167) -5.52239084243774 > (2167) 5.64721250534058 > (2167) 1 > (2167) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.2400 0.0000 C 0 0 0 0 0 0 -1.2500 -0.7200 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 N 0 0 0 0 0 0 0.4200 -0.7200 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.7200 0.0000 C 0 0 0 0 0 0 -0.4200 1.6900 0.0000 C 0 0 0 0 0 0 0.4200 2.1700 0.0000 O 0 0 0 0 0 0 -1.2500 2.1700 0.0000 O 0 0 0 0 0 0 1.2500 -1.2100 0.0000 C 0 0 0 0 0 0 1.2500 -2.1700 0.0000 C 0 0 0 0 0 0 2.9200 -2.1700 0.0000 C 0 0 0 0 0 0 2.9200 -1.2100 0.0000 C 0 0 0 0 0 0 2.0900 -0.7200 0.0000 S 0 0 0 0 0 0 -2.0900 -1.2100 0.0000 C 0 0 0 0 0 0 -2.9200 -0.7200 0.0000 C 0 0 0 0 0 0 -2.9200 0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 0.7200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (2168) R407488 > (2168) C14H9NO2S > (2168) 255.296997070313 > (2168) > (2168) 28 > (2168) H > (2168) 2 > (2168) MyriaScreenII > (2168) http://myriascreen.com/ > (2168) c12c(nc(cc1C(O)=O)c1cccs1)cccc2 > (2168) 2-(2-thienyl)quinoline-4-carboxylic acid > (2168) 3 > (2168) 4 > (2168) 3 > (2168) -4.22431564331055 > (2168) 4.00466060638428 > (2168) 2 > (2168) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 N 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 S 0 0 0 0 0 0 1.3000 -1.7500 0.0000 O 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 N 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 11 12 2 0 11 13 1 0 11 20 2 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (2169) R407496 > (2169) C15H18N2O2S > (2169) 290.386199951172 > (2169) > (2169) 28 > (2169) A > (2169) 3 > (2169) MyriaScreenII > (2169) http://myriascreen.com/ > (2169) c12c(nccc1)c(ccc2)S(=O)(NC1CCCCC1)=O > (2169) cyclohexyl(8-quinolylsulfonyl)amine > (2169) 4 > (2169) 4 > (2169) 2 > (2169) -4.45092964172363 > (2169) 3.7575421333313 > (2169) 2 > (2169) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.2500 0.0000 N 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 N 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 2.7500 0.0000 N 0 0 0 0 0 0 -1.3000 2.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 3.7500 0.0000 C 0 0 0 0 0 0 1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 1.3000 -3.2500 0.0000 N 0 0 0 0 0 0 2.1700 -3.7500 0.0000 C 0 0 0 0 0 0 3.0300 -3.2500 0.0000 C 0 0 0 0 0 0 3.0300 -2.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -2.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 2.2400 0.9800 0.0000 Br 0 0 0 0 0 0 2.3000 -0.1900 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (2170) R407542 > (2170) C19H22Br2N4 > (2170) 466.218627929688 > (2170) > (2170) 28 > (2170) B > (2170) 3 > (2170) MyriaScreenII > (2170) http://myriascreen.com/ > (2170) c12c(nc(cc1N1CCN(CC1)C)c1ncccc1)cccc2.Br.Br > (2170) 4-methyl-1-(2-(2-pyridyl)(4-quinolyl))piperazine, bromide, bromide > (2170) 4 > (2170) 4 > (2170) 1 > (2170) -5.3848934173584 > (2170) 4.96527004241943 > (2170) 0 > (2170) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.9100 0.4800 0.0000 S 0 0 0 0 0 0 -3.7400 0.9600 0.0000 C 0 0 0 0 0 0 -3.7400 1.9200 0.0000 C 0 0 0 0 0 0 -2.0800 1.9200 0.0000 N 0 0 0 0 0 0 -2.0800 0.9600 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 S 0 0 0 0 0 0 -0.4200 0.9600 0.0000 C 0 0 0 0 0 0 0.4100 0.4800 0.0000 C 0 0 0 0 0 0 0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 2.0800 0.4800 0.0000 C 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 1.2500 1.9200 0.0000 O 0 0 0 0 0 0 2.9100 -0.9600 0.0000 N 0 0 0 0 0 0 3.7400 -0.4800 0.0000 O 0 0 0 0 0 0 2.9100 -1.9200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 15 16 1 0 15 17 2 0 M CHG 2 15 1 16 -1 M END > (2171) R407836 > (2171) C10H10N2O3S2 > (2171) 270.333068847656 > (2171) > (2171) 28 > (2171) C > (2171) 3 > (2171) MyriaScreenII > (2171) http://myriascreen.com/ > (2171) S1CCN=C1SCc1ccc(cc1O)[N+]([O-])=O > (2171) 5-nitro-2-(1,3-thiazolin-2-ylthiomethyl)phenol > (2171) 5 > (2171) 4 > (2171) 4 > (2171) -3.94343519210815 > (2171) 3.30659365653992 > (2171) 3 > (2171) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 22 0 0 0 0 0 0 0 0999 V2000 -4.3300 0.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 S 0 0 0 0 0 0 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 N 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.7500 0.0000 O 0 0 0 0 0 0 4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 5.2000 -0.7500 0.0000 C 0 0 0 0 0 0 4.3300 0.7500 0.0000 C 0 0 0 0 0 0 4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 O 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 O 0 0 0 0 0 0 1.7300 1.2500 0.0000 O 0 0 0 0 0 0 -5.2000 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 19 1 0 11 12 1 0 12 13 1 0 12 18 2 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 19 20 2 0 19 21 1 0 M END > (2172) R411108 > (2172) C16H23NO4S > (2172) 325.428955078125 > (2172) > (2172) 28 > (2172) D > (2172) 3 > (2172) MyriaScreenII > (2172) http://myriascreen.com/ > (2172) c1(ccc(cc1)CSCC(NC(OC(C)(C)C)=O)C(=O)O)C > (2172) 2-[(tert-butoxy)carbonylamino]-3-[(4-methylphenyl)methylthio]propanoic acid > (2172) 5 > (2172) 4 > (2172) 7 > (2172) -4.42707395553589 > (2172) 3.9654335975647 > (2172) 4 > (2172) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 0.4100 0.4800 0.0000 N 0 0 0 0 0 0 1.2500 0.9600 0.0000 N 0 0 0 0 0 0 2.0800 0.4800 0.0000 C 0 0 0 0 0 0 2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 1.2500 -0.9600 0.0000 N 0 0 0 0 0 0 2.9100 -0.9600 0.0000 O 0 0 0 0 0 0 2.9100 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 C 0 0 0 0 0 0 -2.9100 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9100 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 0.9600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 2 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (2173) R411566 > (2173) C10H8N4O > (2173) 200.19987487793 > (2173) > (2173) 28 > (2173) E > (2173) 3 > (2173) MyriaScreenII > (2173) http://myriascreen.com/ > (2173) c12c(nc3n2nc(c([nH]3)=O)C)cccc1 > (2173) 3-methyl-1H-1,2,4-triazino[2,3-a]benzimidazol-2-one > (2173) 5 > (2173) 4 > (2173) 0 > (2173) -3.21055865287781 > (2173) 1.26349723339081 > (2173) 1 > (2173) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.9100 -0.4800 0.0000 S 0 0 0 0 0 0 -3.7400 0.0000 0.0000 C 0 0 0 0 0 0 -3.7400 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 0.0000 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 S 0 0 0 0 0 0 -0.4200 0.0000 0.0000 N 0 0 0 0 0 0 0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 1.2500 0.0000 0.0000 C 0 0 0 0 0 0 2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 2.9100 0.0000 0.0000 C 0 0 0 0 0 0 2.9100 0.9600 0.0000 C 0 0 0 0 0 0 2.0800 1.4400 0.0000 C 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 3.7400 1.4400 0.0000 Br 0 0 0 0 0 0 -1.2500 -1.4400 0.0000 O 0 0 0 0 0 0 -1.2500 0.4800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 16 2 0 6 17 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 M END > (2174) R411590 > (2174) C11H8BrNO2S2 > (2174) 330.22607421875 > (2174) > (2174) 28 > (2174) F > (2174) 3 > (2174) MyriaScreenII > (2174) http://myriascreen.com/ > (2174) s1cccc1S(/N=C\c1ccc(cc1)Br)(=O)=O > (2174) 2-{[(1E)-2-(4-bromophenyl)-1-azavinyl]sulfonyl}thiophene > (2174) 3 > (2174) 4 > (2174) 1 > (2174) -4.38651084899902 > (2174) 3.97360324859619 > (2174) 2 > (2174) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.5400 0.9800 0.0000 N 0 0 0 0 0 0 -3.3800 1.4600 0.0000 C 0 0 0 0 0 0 -3.3800 2.4400 0.0000 C 0 0 0 0 0 0 -1.6900 2.4400 0.0000 C 0 0 0 0 0 0 -1.7000 1.4600 0.0000 C 0 0 0 0 0 0 -0.8500 0.9700 0.0000 O 0 0 0 0 0 0 -0.8500 2.9300 0.0000 N 0 0 0 0 0 0 0.0000 2.4400 0.0000 C 0 0 0 0 0 0 0.8500 2.9300 0.0000 C 0 0 0 0 0 0 1.6900 2.4400 0.0000 C 0 0 0 0 0 0 1.6900 1.4600 0.0000 C 0 0 0 0 0 0 0.8500 0.9800 0.0000 C 0 0 0 0 0 0 0.0000 1.4600 0.0000 C 0 0 0 0 0 0 2.5400 0.9800 0.0000 N 0 0 0 0 0 0 2.5400 0.0000 0.0000 C 0 0 0 0 0 0 3.3800 -0.4900 0.0000 C 0 0 0 0 0 0 4.2300 0.0000 0.0000 O 0 0 0 0 0 0 4.2300 0.9800 0.0000 C 0 0 0 0 0 0 3.3800 1.4600 0.0000 C 0 0 0 0 0 0 -4.2300 0.9800 0.0000 O 0 0 0 0 0 0 -2.5400 0.0000 0.0000 C 0 0 0 0 0 0 -3.3800 -0.4900 0.0000 C 0 0 0 0 0 0 -3.3800 -1.4600 0.0000 C 0 0 0 0 0 0 -2.5400 -1.9500 0.0000 C 0 0 0 0 0 0 -1.6900 -1.4600 0.0000 C 0 0 0 0 0 0 -1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 -2.9300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 1 0 2 20 2 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 M END > (2175) R411647 > (2175) C20H20FN3O3 > (2175) 369.395629882813 > (2175) > (2175) 28 > (2175) G > (2175) 3 > (2175) MyriaScreenII > (2175) http://myriascreen.com/ > (2175) N1(C(CC(C1=O)Nc1ccc(cc1)N1CCOCC1)=O)c1ccc(cc1)F > (2175) 1-(4-fluorophenyl)-3-[(4-morpholin-4-ylphenyl)amino]azolidine-2,5-dione > (2175) 6 > (2175) 4 > (2175) 1 > (2175) -3.80719947814941 > (2175) 0.503908514976501 > (2175) 3 > (2175) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 4.3300 -0.5000 0.0000 S 0 0 0 0 0 0 5.2000 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 O 0 0 0 0 0 0 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 -0.8700 0.5000 0.0000 N 0 0 0 0 0 0 -5.2000 1.0000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 1 0 M END > (2176) R412023 > (2176) C11H13ClN4O2S > (2176) 300.768676757813 > (2176) > (2176) 28 > (2176) H > (2176) 3 > (2176) MyriaScreenII > (2176) http://myriascreen.com/ > (2176) c1(ccc(cc1)NC(NC(NC(CSC)=O)=O)=N)Cl > (2176) N-(N-{[(4-chlorophenyl)amino]iminomethyl}carbamoyl)-2-methylthioacetamide > (2176) 6 > (2176) 4 > (2176) 2 > (2176) -3.16922092437744 > (2176) 0.700781881809235 > (2176) 2 > (2176) 4 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.6800 0.4900 0.0000 N 0 0 0 0 0 0 -2.5200 0.9700 0.0000 C 0 0 0 0 0 0 -2.5200 1.9400 0.0000 C 0 0 0 0 0 0 -0.8400 1.9400 0.0000 C 0 0 0 0 0 0 -0.8500 0.9700 0.0000 C 0 0 0 0 0 0 -0.0100 0.4800 0.0000 O 0 0 0 0 0 0 0.0000 2.4300 0.0000 N 0 0 0 0 0 0 0.8400 1.9400 0.0000 C 0 0 0 0 0 0 1.6800 2.4300 0.0000 C 0 0 0 0 0 0 2.5200 1.9400 0.0000 C 0 0 0 0 0 0 2.5200 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 3.3600 0.4900 0.0000 F 0 0 0 0 0 0 -3.3600 0.4900 0.0000 O 0 0 0 0 0 0 -1.6800 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 -2.5200 -1.9400 0.0000 C 0 0 0 0 0 0 -1.6800 -2.4300 0.0000 C 0 0 0 0 0 0 -0.8400 -1.9400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -0.4900 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 1 0 2 15 2 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (2177) R412252 > (2177) C16H12ClFN2O2 > (2177) 318.734649658203 > (2177) > (2177) 28 > (2177) A > (2177) 4 > (2177) MyriaScreenII > (2177) http://myriascreen.com/ > (2177) N1(C(CC(C1=O)Nc1ccc(cc1)F)=O)c1ccccc1Cl > (2177) 1-(2-chlorophenyl)-3-[(4-fluorophenyl)amino]azolidine-2,5-dione > (2177) 4 > (2177) 4 > (2177) 1 > (2177) -3.69602179527283 > (2177) 1.29661774635315 > (2177) 2 > (2177) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -1.2700 1.4600 0.0000 N 0 0 0 0 0 0 -2.1100 1.9500 0.0000 C 0 0 0 0 0 0 -2.1100 2.9300 0.0000 C 0 0 0 0 0 0 -0.4200 2.9300 0.0000 C 0 0 0 0 0 0 -0.4300 1.9500 0.0000 C 0 0 0 0 0 0 0.4200 1.4600 0.0000 O 0 0 0 0 0 0 0.4200 3.4200 0.0000 N 0 0 0 0 0 0 1.2700 2.9300 0.0000 C 0 0 0 0 0 0 2.1100 3.4200 0.0000 C 0 0 0 0 0 0 2.9600 2.9300 0.0000 C 0 0 0 0 0 0 2.9600 1.9500 0.0000 C 0 0 0 0 0 0 2.1100 1.4600 0.0000 C 0 0 0 0 0 0 1.2700 1.9500 0.0000 C 0 0 0 0 0 0 0.4200 4.3900 0.0000 O 0 0 0 0 0 0 -2.9600 1.4600 0.0000 O 0 0 0 0 0 0 -1.2700 0.4900 0.0000 C 0 0 0 0 0 0 -2.1100 0.0000 0.0000 C 0 0 0 0 0 0 -2.1100 -0.9800 0.0000 C 0 0 0 0 0 0 -1.2700 -1.4600 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -1.2700 -2.4400 0.0000 N 0 0 0 0 0 0 -2.1100 -2.9300 0.0000 C 0 0 0 0 0 0 -2.1100 -3.9100 0.0000 C 0 0 0 0 0 0 -1.2700 -4.3900 0.0000 O 0 0 0 0 0 0 -0.4200 -3.9100 0.0000 C 0 0 0 0 0 0 -0.4200 -2.9300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 1 0 2 15 2 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 14 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 22 27 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (2178) R412260 > (2178) C20H21N3O4 > (2178) 367.404571533203 > (2178) > (2178) 28 > (2178) B > (2178) 4 > (2178) MyriaScreenII > (2178) http://myriascreen.com/ > (2178) N1(C(CC(C1=O)N(c1ccccc1)O)=O)c1ccc(cc1)N1CCOCC1 > (2178) 1-(4-morpholin-4-ylphenyl)-3-(phenyl(hydroxyamino))azolidine-2,5-dione > (2178) 7 > (2178) 4 > (2178) 2 > (2178) -3.81701755523682 > (2178) 0.417161554098129 > (2178) 4 > (2178) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -3.3600 1.2100 0.0000 C 0 0 0 0 0 0 -3.3600 0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 1.7000 0.0000 C 0 0 0 0 0 0 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 O 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 3.3600 -1.7000 0.0000 O 0 0 0 0 0 0 4.2000 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 1.7000 0.0000 O 0 0 0 0 0 0 -4.2000 -0.2400 0.0000 C 0 0 0 0 0 0 -4.2000 1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 19 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 M END > (2179) R412333 > (2179) C17H19NO3 > (2179) 285.342803955078 > (2179) > (2179) 28 > (2179) C > (2179) 4 > (2179) MyriaScreenII > (2179) http://myriascreen.com/ > (2179) C1(=C(CC2C(C1)C(N(C2=O)c1ccc(cc1)OC)=O)C)C > (2179) 2-(4-methoxyphenyl)-5,6-dimethyl-4,7,3a,7a-tetrahydroisoindole-1,3-dione > (2179) 4 > (2179) 4 > (2179) 0 > (2179) -4.6840615272522 > (2179) 4.49157524108887 > (2179) 3 > (2179) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2400 0.0000 O 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 1.2200 0.0000 C 0 0 0 0 0 0 0.8500 1.2200 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 2.5200 0.2400 0.0000 C 0 0 0 0 0 0 2.5200 1.2200 0.0000 C 0 0 0 0 0 0 3.3700 1.7000 0.0000 N 0 0 0 0 0 0 3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 3.3700 -1.2200 0.0000 C 0 0 0 0 0 0 4.2100 -1.7000 0.0000 C 0 0 0 0 0 0 5.0500 -1.2200 0.0000 C 0 0 0 0 0 0 5.0500 -0.2400 0.0000 C 0 0 0 0 0 0 4.2100 0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 0.2400 0.0000 C 0 0 0 0 0 0 -3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3700 -1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 -1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 -4.2100 0.2400 0.0000 N 0 0 0 0 0 0 -5.0500 -0.2400 0.0000 O 0 0 0 0 0 0 -4.2100 1.2200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 3 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 18 22 1 0 19 20 1 0 20 21 2 0 22 23 2 0 22 24 1 0 M CHG 2 22 1 24 -1 M END > (2180) R413283 > (2180) C19H12N2O3 > (2180) 316.315948486328 > (2180) > (2180) 28 > (2180) D > (2180) 4 > (2180) MyriaScreenII > (2180) http://myriascreen.com/ > (2180) o1c(ccc1/C=C(/C#N)c1ccccc1)c1cc(ccc1)[N+](=O)[O-] > (2180) (2Z)-3-[5-(3-nitrophenyl)(2-furyl)]-2-phenylprop-2-enenitrile > (2180) 5 > (2180) 4 > (2180) 2 > (2180) -5.03938150405884 > (2180) 5.4084300994873 > (2180) 3 > (2180) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.6500 0.4800 0.0000 N 0 0 0 0 0 0 -1.6500 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.9500 0.0000 N 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.9500 0.0000 C 0 0 0 0 0 0 -0.8300 1.9100 0.0000 O 0 0 0 0 0 0 1.6500 0.4800 0.0000 N 0 0 0 0 0 0 1.6500 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 -0.9500 0.0000 N 0 0 0 0 0 0 2.4800 0.9500 0.0000 N 0 0 0 0 0 0 -0.8300 -1.9100 0.0000 C 0 0 0 0 0 0 -2.4800 -0.9500 0.0000 O 0 0 0 0 0 0 -2.4800 0.9500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 14 1 0 2 3 1 0 2 13 2 0 3 4 1 0 3 12 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 11 1 0 9 10 2 0 M END > (2181) R413291 > (2181) C7H9N5O2 > (2181) 195.180953979492 > (2181) > (2181) 28 > (2181) E > (2181) 4 > (2181) MyriaScreenII > (2181) http://myriascreen.com/ > (2181) n1(c(n(c2c(c1=O)n(cn2)N)C)=O)C > (2181) 7-amino-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione > (2181) 7 > (2181) 4 > (2181) 0 > (2181) -2.66438508033752 > (2181) -0.093633346259594 > (2181) 2 > (2181) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.0000 0.2400 0.0000 O 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 1.7000 0.0000 C 0 0 0 0 0 0 0.8500 1.7000 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 2.5200 0.7300 0.0000 C 0 0 0 0 0 0 2.5200 1.7000 0.0000 C 0 0 0 0 0 0 3.3700 2.1900 0.0000 N 0 0 0 0 0 0 3.3700 0.2400 0.0000 C 0 0 0 0 0 0 3.3700 -0.7300 0.0000 C 0 0 0 0 0 0 4.2100 -1.2200 0.0000 C 0 0 0 0 0 0 5.0500 -0.7300 0.0000 C 0 0 0 0 0 0 5.0500 0.2400 0.0000 C 0 0 0 0 0 0 4.2100 0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 0.7300 0.0000 C 0 0 0 0 0 0 -3.3700 0.2400 0.0000 C 0 0 0 0 0 0 -3.3700 -0.7300 0.0000 C 0 0 0 0 0 0 -2.5200 -1.2200 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 -4.2100 -1.2200 0.0000 N 0 0 0 0 0 0 -5.0500 -0.7300 0.0000 O 0 0 0 0 0 0 -4.2100 -2.1900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 3 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 2 0 22 24 1 0 M CHG 2 22 1 24 -1 M END > (2182) R413348 > (2182) C19H12N2O3 > (2182) 316.315948486328 > (2182) > (2182) 28 > (2182) F > (2182) 4 > (2182) MyriaScreenII > (2182) http://myriascreen.com/ > (2182) o1c(ccc1/C=C(/C#N)c1ccccc1)c1ccc(cc1)[N+](=O)[O-] > (2182) (2Z)-3-[5-(4-nitrophenyl)(2-furyl)]-2-phenylprop-2-enenitrile > (2182) 5 > (2182) 4 > (2182) 1 > (2182) -5.03348541259766 > (2182) 5.37820625305176 > (2182) 3 > (2182) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.2400 0.0000 O 0 0 0 0 0 0 -0.8100 0.7100 0.0000 C 0 0 0 0 0 0 -0.8100 1.6500 0.0000 C 0 0 0 0 0 0 0.8200 1.6500 0.0000 C 0 0 0 0 0 0 0.8200 0.7100 0.0000 C 0 0 0 0 0 0 1.6300 0.2400 0.0000 C 0 0 0 0 0 0 2.4500 0.7100 0.0000 C 0 0 0 0 0 0 2.4500 1.6500 0.0000 C 0 0 0 0 0 0 3.2700 2.1300 0.0000 N 0 0 0 0 0 0 3.2700 0.2400 0.0000 C 0 0 0 0 0 0 3.2700 -0.7100 0.0000 C 0 0 0 0 0 0 4.9100 -0.7100 0.0000 C 0 0 0 0 0 0 4.9100 0.2400 0.0000 C 0 0 0 0 0 0 4.0900 0.7100 0.0000 O 0 0 0 0 0 0 -1.6300 0.2400 0.0000 C 0 0 0 0 0 0 -2.4500 0.7100 0.0000 C 0 0 0 0 0 0 -3.2700 0.2400 0.0000 C 0 0 0 0 0 0 -3.2700 -0.7100 0.0000 C 0 0 0 0 0 0 -2.4500 -1.1800 0.0000 C 0 0 0 0 0 0 -1.6300 -0.7100 0.0000 C 0 0 0 0 0 0 -4.0900 -1.1800 0.0000 N 0 0 0 0 0 0 -4.9100 -0.7100 0.0000 O 0 0 0 0 0 0 -4.0900 -2.1300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 3 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 2 0 21 23 1 0 M CHG 2 21 1 23 -1 M END > (2183) R413607 > (2183) C17H10N2O4 > (2183) 306.277465820313 > (2183) > (2183) 28 > (2183) G > (2183) 4 > (2183) MyriaScreenII > (2183) http://myriascreen.com/ > (2183) o1c(ccc1/C=C(/C#N)c1ccco1)c1ccc(cc1)[N+](=O)[O-] > (2183) (2E)-2-(2-furyl)-3-[5-(4-nitrophenyl)(2-furyl)]prop-2-enenitrile > (2183) 6 > (2183) 4 > (2183) 2 > (2183) -4.6876392364502 > (2183) 4.62199735641479 > (2183) 4 > (2183) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2400 0.0000 O 0 0 0 0 0 0 -0.8100 0.2400 0.0000 C 0 0 0 0 0 0 -0.8100 1.1800 0.0000 C 0 0 0 0 0 0 0.8200 1.1800 0.0000 C 0 0 0 0 0 0 0.8100 0.2400 0.0000 C 0 0 0 0 0 0 1.6300 -0.2400 0.0000 C 0 0 0 0 0 0 2.4500 0.2300 0.0000 C 0 0 0 0 0 0 2.4500 1.1800 0.0000 C 0 0 0 0 0 0 3.2600 1.6500 0.0000 N 0 0 0 0 0 0 3.2600 -0.2400 0.0000 C 0 0 0 0 0 0 3.2600 -1.1800 0.0000 C 0 0 0 0 0 0 4.9000 -1.1800 0.0000 C 0 0 0 0 0 0 4.9000 -0.2400 0.0000 C 0 0 0 0 0 0 4.0800 0.2300 0.0000 O 0 0 0 0 0 0 -1.6300 -0.2400 0.0000 C 0 0 0 0 0 0 -2.4500 0.2400 0.0000 C 0 0 0 0 0 0 -3.2600 -0.2300 0.0000 C 0 0 0 0 0 0 -3.2600 -1.1800 0.0000 C 0 0 0 0 0 0 -2.4500 -1.6500 0.0000 C 0 0 0 0 0 0 -1.6300 -1.1800 0.0000 C 0 0 0 0 0 0 -4.0800 -1.6500 0.0000 O 0 0 0 0 0 0 -4.9000 -1.1800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 3 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 M END > (2184) R413615 > (2184) C18H13NO3 > (2184) 291.30615234375 > (2184) > (2184) 28 > (2184) H > (2184) 4 > (2184) MyriaScreenII > (2184) http://myriascreen.com/ > (2184) o1c(ccc1/C=C(/C#N)c1ccco1)c1ccc(cc1)OC > (2184) (2E)-2-(2-furyl)-3-[5-(4-methoxyphenyl)(2-furyl)]prop-2-enenitrile > (2184) 4 > (2184) 4 > (2184) 2 > (2184) -4.75489044189453 > (2184) 4.77885389328003 > (2184) 3 > (2184) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 22 0 0 0 0 0 0 0 0999 V2000 -2.1700 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.5000 0.0000 O 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 O 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 N 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 O 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.0000 0.0000 O 0 0 0 0 0 0 2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 3.9000 -2.5000 0.0000 C 0 0 0 0 0 0 4.7600 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.5000 0.0000 C 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 3.9000 2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 2.5000 0.0000 C 0 0 0 0 0 0 -3.9000 2.0000 0.0000 C 0 0 0 0 0 0 -4.7600 2.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 21 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 17 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 22 23 1 0 M END > (2185) R414689 > (2185) C18H39NO4 > (2185) 333.511993408203 > (2185) > (2185) 28 > (2185) A > (2185) 5 > (2185) MyriaScreenII > (2185) http://myriascreen.com/ > (2185) C(OCC(O)CN(CC(O)COCCCC)CCCC)CCC > (2185) 1-butoxy-3-[(3-butoxy-2-hydroxypropyl)butylamino]propan-2-ol > (2185) 5 > (2185) 4 > (2185) 18 > (2185) -4.23003101348877 > (2185) 2.22591066360474 > (2185) 4 > (2185) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.7300 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 N 0 0 0 0 0 0 3.4600 1.5000 0.0000 C 0 0 0 0 0 0 3.4600 2.5000 0.0000 C 0 0 0 0 0 0 2.6000 3.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 0.8700 3.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 S 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 N 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 O 0 0 0 0 0 0 -2.6000 -3.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 2 0 18 20 1 0 M CHG 2 18 1 20 -1 M END > (2186) R415278 > (2186) C15H10N2O2S > (2186) 282.322692871094 > (2186) > (2186) 28 > (2186) B > (2186) 5 > (2186) MyriaScreenII > (2186) http://myriascreen.com/ > (2186) c12c(nccc1)c(ccc2)Sc1ccc(cc1)[N+](=O)[O-] > (2186) 4-nitro-1-(8-quinolylthio)benzene > (2186) 4 > (2186) 4 > (2186) 1 > (2186) -4.71893930435181 > (2186) 4.77514028549194 > (2186) 2 > (2186) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 -2.3900 -0.2300 0.0000 C 0 0 0 0 0 0 -2.3900 -1.1500 0.0000 C 0 0 0 0 0 0 -1.5900 -1.6100 0.0000 C 0 0 0 0 0 0 -0.8000 -1.1500 0.0000 C 0 0 0 0 0 0 -0.8000 -0.2300 0.0000 C 0 0 0 0 0 0 -1.5900 0.2300 0.0000 C 0 0 0 0 0 0 0.0000 0.2300 0.0000 C 0 0 0 0 0 0 0.0000 1.1500 0.0000 N 0 0 0 0 0 0 1.5900 1.1500 0.0000 C 0 0 0 0 0 0 1.5900 0.2300 0.0000 N 0 0 0 0 0 0 3.1900 0.2300 0.0000 C 0 0 0 0 0 0 3.1900 1.1500 0.0000 C 0 0 0 0 0 0 2.3900 1.6100 0.0000 S 0 0 0 0 0 0 0.8000 -0.2300 0.0000 C 0 0 0 0 0 0 -3.1900 -1.6100 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 14 1 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 M END > (2187) R415375 > (2187) C11H9BrN2S > (2187) 281.175933837891 > (2187) > (2187) 28 > (2187) C > (2187) 5 > (2187) MyriaScreenII > (2187) http://myriascreen.com/ > (2187) c1c(ccc(c1)C1=NC2N(C1)C=CS2)Br > (2187) 6-(4-bromophenyl)-7aH-3-imidazolino[2,1-b]1,3-thiazoline > (2187) 2 > (2187) 4 > (2187) 0 > (2187) -3.8854968547821 > (2187) 2.77279376983643 > (2187) 0 > (2187) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 26 0 0 0 0 0 0 0 0999 V2000 -3.2800 -0.7100 0.0000 C 0 0 0 0 0 0 -3.2800 -1.6600 0.0000 C 0 0 0 0 0 0 -2.4600 -2.1300 0.0000 C 0 0 0 0 0 0 -1.6400 -1.6600 0.0000 C 0 0 0 0 0 0 -1.6400 -0.7100 0.0000 C 0 0 0 0 0 0 -0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7100 0.0000 C 0 0 0 0 0 0 0.0000 -1.6600 0.0000 N 0 0 0 0 0 0 -0.8200 -2.1300 0.0000 C 0 0 0 0 0 0 0.8200 -2.1300 0.0000 C 0 0 0 0 0 0 1.6400 -1.6600 0.0000 C 0 0 0 0 0 0 1.6400 -0.7100 0.0000 C 0 0 0 0 0 0 0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 0.8200 0.7100 0.0000 C 0 0 0 0 0 0 0.0000 1.1800 0.0000 C 0 0 0 0 0 0 -0.8200 0.7100 0.0000 C 0 0 0 0 0 0 1.6400 1.1800 0.0000 N 0 0 0 0 0 0 2.4600 0.7100 0.0000 O 0 0 0 0 0 0 1.6400 2.1300 0.0000 O 0 0 0 0 0 0 3.2800 -0.7100 0.0000 C 0 0 0 0 0 0 3.2800 -1.6600 0.0000 C 0 0 0 0 0 0 2.4600 -2.1300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 16 1 0 7 8 1 0 7 13 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 11 22 1 0 12 13 1 0 12 20 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 17 19 2 0 20 21 2 0 21 22 1 0 M CHG 2 17 1 18 -1 M END > (2188) R415472 > (2188) C18H18N2O2 > (2188) 294.353210449219 > (2188) > (2188) 28 > (2188) D > (2188) 5 > (2188) MyriaScreenII > (2188) http://myriascreen.com/ > (2188) C1=CCC2C1c1c3N(C2)CC2C(c3c(cc1)[N+]([O-])=O)C=CC2 > (2188) > (2188) 4 > (2188) 4 > (2188) 0 > (2188) -5.10527849197388 > (2188) 5.84948635101318 > (2188) 2 > (2188) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -2.3400 -0.8100 0.0000 C 0 0 0 0 0 0 -2.9500 -1.5400 0.0000 C 0 0 0 0 0 0 -2.6300 -2.4300 0.0000 N 0 0 0 0 0 0 -1.7000 -2.5900 0.0000 C 0 0 0 0 0 0 -1.0900 -1.8700 0.0000 C 0 0 0 0 0 0 -1.4100 -0.9800 0.0000 C 0 0 0 0 0 0 -0.8000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0200 0.2200 0.0000 C 0 0 0 0 0 0 0.5200 1.0100 0.0000 C 0 0 0 0 0 0 1.6200 1.5100 0.0000 C 0 0 0 0 0 0 2.6300 0.9200 0.0000 C 0 0 0 0 0 0 2.1300 0.1700 0.0000 C 0 0 0 0 0 0 1.1000 0.8000 0.0000 N 0 0 0 0 0 0 1.1000 2.1000 0.0000 C 0 0 0 0 0 0 1.6200 2.6200 0.0000 C 0 0 0 0 0 0 0.9800 3.3200 0.0000 C 0 0 0 0 0 0 0.0600 3.1200 0.0000 C 0 0 0 0 0 0 -3.8800 -1.3700 0.0000 C 0 0 0 0 0 0 -4.2100 -0.4800 0.0000 C 0 0 0 0 0 0 -3.6000 0.2400 0.0000 C 0 0 0 0 0 0 -2.6700 0.0800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (2189) R416444 > (2189) C19H22N2 > (2189) 278.397155761719 > (2189) > (2189) 28 > (2189) E > (2189) 5 > (2189) MyriaScreenII > (2189) http://myriascreen.com/ > (2189) c12c(nccc1CC1CC3CCN1CC3C=C)cccc2 > (2189) 4-[(8-vinylquinuclidin-2-yl)methyl]quinoline > (2189) 2 > (2189) 4 > (2189) 3 > (2189) -4.91578006744385 > (2189) 4.76870393753052 > (2189) 0 > (2189) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.9400 1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 N 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 N 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 2.1000 0.2400 0.0000 C 0 0 0 0 0 0 3.7800 -1.7000 0.0000 C 0 0 0 0 0 0 4.6200 -1.2100 0.0000 N 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 0.4200 -1.7000 0.0000 N 0 0 0 0 0 0 -3.7800 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6200 0.2400 0.0000 C 0 0 0 0 0 0 -4.6200 1.2100 0.0000 C 0 0 0 0 0 0 -3.7800 1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 16 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 3 0 16 17 3 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (2190) R417785 > (2190) C17H10N4 > (2190) 270.293365478516 > (2190) > (2190) 28 > (2190) F > (2190) 5 > (2190) MyriaScreenII > (2190) http://myriascreen.com/ > (2190) c12c([nH]c(n2)/C(=C\c2ccc(cc2)C#N)C#N)cccc1 > (2190) 4-((1E)-2-benzimidazol-2-yl-2-cyanovinyl)benzenecarbonitrile > (2190) 4 > (2190) 4 > (2190) 0 > (2190) -4.28204727172852 > (2190) 3.48412418365479 > (2190) 0 > (2190) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 N 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 O 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 O 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 O 0 0 0 0 0 0 0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 1 0 11 12 1 0 12 13 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (2191) R420158 > (2191) C14H15NO4 > (2191) 261.277435302734 > (2191) > (2191) 28 > (2191) G > (2191) 5 > (2191) MyriaScreenII > (2191) http://myriascreen.com/ > (2191) c12c([nH]c(c(c1O)CC(OCCC)=O)=O)cccc2 > (2191) propyl 2-(4-hydroxy-2-oxo-3-hydroquinolyl)acetate > (2191) 5 > (2191) 4 > (2191) 6 > (2191) -3.73941731452942 > (2191) 2.50399971008301 > (2191) 4 > (2191) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.5200 0.0000 0.0000 C 0 0 0 0 0 0 -2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 -1.4500 0.0000 N 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 0.0000 0.0000 C 0 0 0 0 0 0 -1.6800 0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 1.4500 0.0000 O 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8400 0.0000 0.0000 C 0 0 0 0 0 0 1.6800 0.4800 0.0000 N 0 0 0 0 0 0 2.5200 0.0000 0.0000 C 0 0 0 0 0 0 3.3600 0.4800 0.0000 C 0 0 0 0 0 0 4.2000 0.0000 0.0000 C 0 0 0 0 0 0 3.3600 -1.4500 0.0000 C 0 0 0 0 0 0 2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 O 0 0 0 0 0 0 0.0000 -1.4500 0.0000 O 0 0 0 0 0 0 -3.3600 -1.4500 0.0000 C 0 0 0 0 0 0 -4.2000 -0.9700 0.0000 C 0 0 0 0 0 0 -4.2000 0.0000 0.0000 C 0 0 0 0 0 0 -3.3600 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 1 0 4 17 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 16 2 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (2192) R420190 > (2192) C16H18N2O3 > (2192) 286.330596923828 > (2192) > (2192) 28 > (2192) H > (2192) 5 > (2192) MyriaScreenII > (2192) http://myriascreen.com/ > (2192) c12c([nH]c(c(c1O)CC(NC1CCCC1)=O)=O)cccc2 > (2192) N-cyclopentyl-2-(4-hydroxy-2-oxo(3-hydroquinolyl))acetamide > (2192) 5 > (2192) 4 > (2192) 4 > (2192) -3.94833707809448 > (2192) 2.95932126045227 > (2192) 3 > (2192) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 N 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 O 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 N 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 O 0 0 0 0 0 0 0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 1 0 11 12 1 0 12 13 2 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (2193) R420220 > (2193) C14H14N2O3 > (2193) 258.276824951172 > (2193) > (2193) 28 > (2193) A > (2193) 6 > (2193) MyriaScreenII > (2193) http://myriascreen.com/ > (2193) c12c([nH]c(c(c1O)CC(NCC=C)=O)=O)cccc2 > (2193) 2-(4-hydroxy-2-oxo(3-hydroquinolyl))-N-prop-2-enylacetamide > (2193) 5 > (2193) 4 > (2193) 5 > (2193) -3.52311635017395 > (2193) 1.95740711688995 > (2193) 3 > (2193) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.9400 0.0000 0.0000 C 0 0 0 0 0 0 -2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 -1.4600 0.0000 N 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 0.0000 0.0000 C 0 0 0 0 0 0 -2.1000 0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 1.4600 0.0000 O 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 1.2600 0.4800 0.0000 N 0 0 0 0 0 0 2.1000 0.0000 0.0000 C 0 0 0 0 0 0 2.9400 0.4800 0.0000 C 0 0 0 0 0 0 3.7800 0.0000 0.0000 O 0 0 0 0 0 0 4.6200 0.4800 0.0000 C 0 0 0 0 0 0 4.6200 1.4600 0.0000 C 0 0 0 0 0 0 2.9400 1.4600 0.0000 C 0 0 0 0 0 0 0.4200 -0.9700 0.0000 O 0 0 0 0 0 0 -0.4200 -1.4600 0.0000 O 0 0 0 0 0 0 -3.7800 -1.4600 0.0000 C 0 0 0 0 0 0 -4.6200 -0.9700 0.0000 C 0 0 0 0 0 0 -4.6200 0.0000 0.0000 C 0 0 0 0 0 0 -3.7800 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 17 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 15 16 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (2194) R420271 > (2194) C16H14N2O4 > (2194) 298.298248291016 > (2194) > (2194) 28 > (2194) B > (2194) 6 > (2194) MyriaScreenII > (2194) http://myriascreen.com/ > (2194) c12c([nH]c(c(c1O)CC(NCc1occc1)=O)=O)cccc2 > (2194) N-(2-furylmethyl)-2-(4-hydroxy-2-oxo(3-hydroquinolyl))acetamide > (2194) 6 > (2194) 4 > (2194) 5 > (2194) -3.80236601829529 > (2194) 2.38446640968323 > (2194) 4 > (2194) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 4.7600 -1.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 C 0 0 0 0 0 0 -4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.7600 0.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 18 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (2195) R420360 > (2195) C18H16N2O3 > (2195) 308.336730957031 > (2195) > (2195) 28 > (2195) C > (2195) 6 > (2195) MyriaScreenII > (2195) http://myriascreen.com/ > (2195) c12c([nH]c(c(c1O)CC(Nc1ccc(cc1)C)=O)=O)cccc2 > (2195) 2-(4-hydroxy-2-oxo(3-hydroquinolyl))-N-(4-methylphenyl)acetamide > (2195) 5 > (2195) 4 > (2195) 3 > (2195) -4.18631458282471 > (2195) 3.37302923202515 > (2195) 3 > (2195) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -3.3300 -0.2400 0.0000 S 0 0 0 0 0 0 -4.1600 0.2400 0.0000 C 0 0 0 0 0 0 -4.1600 1.2000 0.0000 N 0 0 0 0 0 0 -2.5000 1.2000 0.0000 N 0 0 0 0 0 0 -2.5000 0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 -0.2400 0.0000 N 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8300 0.2400 0.0000 N 0 0 0 0 0 0 1.6600 -0.2400 0.0000 C 0 0 0 0 0 0 2.5000 0.2400 0.0000 C 0 0 0 0 0 0 3.3300 -0.2400 0.0000 C 0 0 0 0 0 0 4.1600 0.2400 0.0000 N 0 0 0 0 0 0 4.9900 -0.2400 0.0000 C 0 0 0 0 0 0 4.1600 1.2000 0.0000 C 0 0 0 0 0 0 0.0000 -1.2000 0.0000 O 0 0 0 0 0 0 -0.8400 1.2000 0.0000 O 0 0 0 0 0 0 -4.9900 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 17 2 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 M END > (2196) R420395 > (2196) C10H17N5O2S > (2196) 271.343475341797 > (2196) > (2196) 28 > (2196) D > (2196) 6 > (2196) MyriaScreenII > (2196) http://myriascreen.com/ > (2196) s1c(nnc1NC(C(NCCCN(C)C)=O)=O)C > (2196) N'-[3-(dimethylamino)propyl]-N-(5-methyl(1,3,4-thiadiazol-2-yl))ethane-1,2-dia mide > (2196) 7 > (2196) 4 > (2196) 4 > (2196) -2.80892658233643 > (2196) -0.692929446697235 > (2196) 2 > (2196) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 N 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 N 0 0 0 0 0 0 0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 1.7300 -4.2500 0.0000 C 0 0 0 0 0 0 0.8700 -4.7500 0.0000 C 0 0 0 0 0 0 0.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0.8700 -5.7500 0.0000 C 0 0 0 0 0 0 2.6000 -4.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 1 0 4 10 1 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 17 1 0 15 16 2 0 19 20 2 0 20 21 1 0 20 24 1 0 21 22 2 0 21 23 1 0 M END > (2197) R420417 > (2197) C22H30N2 > (2197) 322.493682861328 > (2197) > (2197) 28 > (2197) E > (2197) 6 > (2197) MyriaScreenII > (2197) http://myriascreen.com/ > (2197) c12c(NC(C(C1CC)C)Nc1cc(c(cc1)C)C)cc(c(c2)C)C > (2197) (3,4-dimethylphenyl)(4-ethyl-3,6,7-trimethyl(2-1,2,3,4-tetrahydroquinolyl))ami ne > (2197) 2 > (2197) 3 > (2197) 2 > (2197) -5.65764951705933 > (2197) 7.07368183135986 > (2197) 0 > (2197) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8300 -0.2400 0.0000 N 0 0 0 0 0 0 -1.6700 0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 1.2000 0.0000 C 0 0 0 0 0 0 0.0000 1.2000 0.0000 C 0 0 0 0 0 0 -0.0100 0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -0.2400 0.0000 O 0 0 0 0 0 0 0.8300 1.6900 0.0000 N 0 0 0 0 0 0 1.6700 1.2000 0.0000 C 0 0 0 0 0 0 2.5000 1.6900 0.0000 C 0 0 0 0 0 0 0.8300 2.6500 0.0000 C 0 0 0 0 0 0 0.0000 3.1300 0.0000 C 0 0 0 0 0 0 -2.5000 -0.2400 0.0000 O 0 0 0 0 0 0 -0.8300 -1.2000 0.0000 C 0 0 0 0 0 0 -1.6700 -1.6900 0.0000 C 0 0 0 0 0 0 -1.6700 -2.6500 0.0000 C 0 0 0 0 0 0 -0.8300 -3.1300 0.0000 C 0 0 0 0 0 0 0.0000 -2.6500 0.0000 C 0 0 0 0 0 0 0.0000 -1.6900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (2198) R420441 > (2198) C14H18N2O2 > (2198) 246.309204101563 > (2198) > (2198) 28 > (2198) F > (2198) 6 > (2198) MyriaScreenII > (2198) http://myriascreen.com/ > (2198) N1(C(CC(C1=O)N(CC)CC)=O)c1ccccc1 > (2198) 3-(diethylamino)-1-phenylazolidine-2,5-dione > (2198) 4 > (2198) 4 > (2198) 2 > (2198) -3.20253753662109 > (2198) -5.45394495129585E-02 > (2198) 2 > (2198) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 N 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 O 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 N 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 0.0000 0.0000 C 0 0 0 0 0 0 4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 O 0 0 0 0 0 0 0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 1 0 4 17 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 16 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (2199) R420646 > (2199) C16H20N2O3 > (2199) 288.346466064453 > (2199) > (2199) 28 > (2199) G > (2199) 6 > (2199) MyriaScreenII > (2199) http://myriascreen.com/ > (2199) c12c([nH]c(c(c1O)CC(NCCCCC)=O)=O)cccc2 > (2199) 2-(4-hydroxy-2-oxo(3-hydroquinolyl))-N-pentylacetamide > (2199) 5 > (2199) 4 > (2199) 7 > (2199) -4.0713095664978 > (2199) 3.16952347755432 > (2199) 3 > (2199) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.2500 -0.2400 0.0000 O 0 0 0 0 0 0 -2.0900 0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2500 0.2400 0.0000 N 0 0 0 0 0 0 2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 2.0900 -1.2100 0.0000 C 0 0 0 0 0 0 2.9300 -1.6900 0.0000 C 0 0 0 0 0 0 3.7600 -1.2100 0.0000 C 0 0 0 0 0 0 3.7600 -0.2400 0.0000 C 0 0 0 0 0 0 2.9300 0.2400 0.0000 C 0 0 0 0 0 0 2.9300 1.2100 0.0000 Br 0 0 0 0 0 0 0.4100 -1.2100 0.0000 O 0 0 0 0 0 0 -2.9300 1.6900 0.0000 C 0 0 0 0 0 0 -3.7600 1.2100 0.0000 C 0 0 0 0 0 0 -3.7600 0.2400 0.0000 C 0 0 0 0 0 0 -2.9300 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 19 1 0 3 4 1 0 3 16 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 15 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (2200) R420794 > (2200) C15H10BrNO2 > (2200) 316.153930664063 > (2200) > (2200) 28 > (2200) H > (2200) 6 > (2200) MyriaScreenII > (2200) http://myriascreen.com/ > (2200) o1c2c(cc1C(Nc1ccccc1Br)=O)cccc2 > (2200) benzo[d]furan-2-yl-N-(2-bromophenyl)carboxamide > (2200) 3 > (2200) 4 > (2200) 1 > (2200) -4.41949033737183 > (2200) 4.27091264724731 > (2200) 2 > (2200) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -1.6900 -1.5500 0.0000 C 0 0 0 0 0 0 -2.5500 -1.0500 0.0000 C 0 0 0 0 0 0 -3.4100 -1.5500 0.0000 C 0 0 0 0 0 0 -3.4100 -2.5500 0.0000 C 0 0 0 0 0 0 -2.5500 -3.0500 0.0000 N 0 0 0 0 0 0 -1.6900 -2.5500 0.0000 C 0 0 0 0 0 0 -0.8200 -3.0500 0.0000 C 0 0 0 0 0 0 -4.2600 -3.0500 0.0000 C 0 0 0 0 0 0 -5.1400 -2.5500 0.0000 C 0 0 0 0 0 0 -5.1400 -1.5500 0.0000 C 0 0 0 0 0 0 -4.2600 -1.0500 0.0000 C 0 0 0 0 0 0 -4.2600 -0.0600 0.0000 O 0 0 0 0 0 0 -2.5500 -0.0200 0.0000 C 0 0 0 0 0 0 -1.6500 0.4900 0.0000 C 0 0 0 0 0 0 -1.6500 1.5300 0.0000 C 0 0 0 0 0 0 -2.5500 2.0500 0.0000 C 0 0 0 0 0 0 -3.4400 1.5300 0.0000 C 0 0 0 0 0 0 -3.4400 0.4900 0.0000 C 0 0 0 0 0 0 -2.5500 3.0500 0.0000 Cl 0 0 0 0 0 0 -0.7800 2.0300 0.0000 Cl 0 0 0 0 0 0 -0.8200 -1.0500 0.0000 C 0 0 0 0 0 0 -0.8200 -0.0600 0.0000 O 0 0 0 0 0 0 0.0500 -1.5500 0.0000 O 0 0 0 0 0 0 0.9000 -1.0500 0.0000 C 0 0 0 0 0 0 1.7500 -1.5400 0.0000 C 0 0 0 0 0 0 2.6000 -1.0500 0.0000 O 0 0 0 0 0 0 3.4400 -1.5500 0.0000 C 0 0 0 0 0 0 4.2900 -1.0500 0.0000 C 0 0 0 0 0 0 5.1400 -1.5500 0.0000 C 0 0 0 0 0 0 5.1400 -2.5300 0.0000 C 0 0 0 0 0 0 4.2800 -3.0200 0.0000 C 0 0 0 0 0 0 3.4400 -2.5300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 21 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 19 1 0 17 18 2 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 32 2 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 M END > (2201) ST052331 > (2201) C25H23Cl2NO4 > (2201) 472.367370605469 > (2201) > (2201) 28 > (2201) A > (2201) 7 > (2201) MyriaScreenII > (2201) http://myriascreen.com/ > (2201) C=1(C(C=2C(=O)CCCC2NC1C)c1cc(Cl)c(cc1)Cl)C(=O)OCCOc1ccccc1 > (2201) 2-phenoxyethyl 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquino line-3-carboxylate > (2201) 5 > (2201) 3 > (2201) 6 > (2201) -6.03288555145264 > (2201) 6.73025751113892 > (2201) 4 > (2201) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.4500 -1.9300 0.0000 C 0 0 0 0 0 0 -0.3900 -1.4500 0.0000 C 0 0 0 0 0 0 -1.2200 -1.9300 0.0000 C 0 0 0 0 0 0 -1.2200 -2.9000 0.0000 C 0 0 0 0 0 0 -0.3900 -3.3800 0.0000 N 0 0 0 0 0 0 0.4500 -2.9000 0.0000 C 0 0 0 0 0 0 1.3000 -3.3900 0.0000 C 0 0 0 0 0 0 -2.0400 -3.3800 0.0000 C 0 0 0 0 0 0 -2.8800 -2.9000 0.0000 C 0 0 0 0 0 0 -2.8800 -1.9300 0.0000 C 0 0 0 0 0 0 -2.0400 -1.4500 0.0000 C 0 0 0 0 0 0 -2.0400 -0.4800 0.0000 O 0 0 0 0 0 0 -0.4000 0.4600 0.0000 C 0 0 0 0 0 0 -1.2300 0.9300 0.0000 C 0 0 0 0 0 0 -1.2300 1.8900 0.0000 C 0 0 0 0 0 0 -2.1000 2.3900 0.0000 N 0 0 0 0 0 0 -2.1000 3.3900 0.0000 O 0 0 0 0 0 0 -2.9600 1.8900 0.0000 O 0 0 0 0 0 0 -0.4000 2.3800 0.0000 C 0 0 0 0 0 0 0.4400 1.8900 0.0000 C 0 0 0 0 0 0 0.4400 0.9300 0.0000 C 0 0 0 0 0 0 1.3000 0.4300 0.0000 Cl 0 0 0 0 0 0 1.3000 -1.4500 0.0000 C 0 0 0 0 0 0 1.3000 -0.5700 0.0000 O 0 0 0 0 0 0 2.1300 -1.9300 0.0000 O 0 0 0 0 0 0 2.9600 -1.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 23 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 13 14 1 0 13 21 2 0 14 15 2 0 15 16 1 0 15 19 1 0 16 17 1 0 16 18 2 0 19 20 2 0 20 21 1 0 21 22 1 0 23 24 2 0 23 25 1 0 25 26 1 0 M CHG 2 16 1 17 -1 M END > (2202) ST052341 > (2202) C18H17ClN2O5 > (2202) 376.796173095703 > (2202) > (2202) 28 > (2202) B > (2202) 7 > (2202) MyriaScreenII > (2202) http://myriascreen.com/ > (2202) C=1(C(C=2C(=O)CCCC2NC1C)c1cc([N+]([O-])=O)ccc1Cl)C(=O)OC > (2202) methyl 4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline -3-carboxylate > (2202) 7 > (2202) 4 > (2202) 3 > (2202) -4.66385841369629 > (2202) 3.92560696601868 > (2202) 5 > (2202) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.4300 -1.4900 0.0000 C 0 0 0 0 0 0 -0.4400 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.4900 0.0000 C 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -0.4400 -3.0000 0.0000 N 0 0 0 0 0 0 0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 1.3100 -3.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -3.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.4900 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1600 0.0100 0.0000 O 0 0 0 0 0 0 -0.4400 0.0100 0.0000 C 0 0 0 0 0 0 0.4300 0.5100 0.0000 C 0 0 0 0 0 0 0.4300 1.5100 0.0000 C 0 0 0 0 0 0 1.2900 2.0100 0.0000 N 0 0 0 0 0 0 2.1500 1.5100 0.0000 O 0 0 0 0 0 0 1.2900 3.0000 0.0000 O 0 0 0 0 0 0 -0.4400 2.0100 0.0000 C 0 0 0 0 0 0 -1.3000 1.5100 0.0000 C 0 0 0 0 0 0 -1.3000 0.5100 0.0000 C 0 0 0 0 0 0 -0.4400 3.0000 0.0000 Cl 0 0 0 0 0 0 1.3100 -1.0000 0.0000 C 0 0 0 0 0 0 1.3100 0.0100 0.0000 O 0 0 0 0 0 0 2.1700 -1.4900 0.0000 O 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 23 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 13 14 2 0 13 21 1 0 14 15 1 0 15 16 1 0 15 19 2 0 16 17 1 0 16 18 2 0 19 20 1 0 19 22 1 0 20 21 2 0 23 24 2 0 23 25 1 0 25 26 1 0 M CHG 2 16 1 17 -1 M END > (2203) ST052361 > (2203) C18H17ClN2O5 > (2203) 376.796173095703 > (2203) > (2203) 28 > (2203) C > (2203) 7 > (2203) MyriaScreenII > (2203) http://myriascreen.com/ > (2203) C=1(C(C=2C(=O)CCCC2NC1C)c1cc([N+]([O-])=O)c(cc1)Cl)C(=O)OC > (2203) methyl 4-(4-chloro-3-nitrophenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline -3-carboxylate > (2203) 7 > (2203) 4 > (2203) 3 > (2203) -4.6915078163147 > (2203) 4.01239442825317 > (2203) 5 > (2203) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.8100 -1.4700 0.0000 C 0 0 0 0 0 0 0.0100 -1.0100 0.0000 C 0 0 0 0 0 0 -0.8200 -1.4700 0.0000 C 0 0 0 0 0 0 -1.6300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.6200 -0.0500 0.0000 O 0 0 0 0 0 0 -2.4500 -1.4600 0.0000 O 0 0 0 0 0 0 -3.2600 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8300 -2.4100 0.0000 C 0 0 0 0 0 0 0.0100 -2.8900 0.0000 N 0 0 0 0 0 0 0.8100 -2.4400 0.0000 C 0 0 0 0 0 0 0.0100 0.9800 0.0000 C 0 0 0 0 0 0 0.8300 1.4600 0.0000 C 0 0 0 0 0 0 1.6900 0.9800 0.0000 Cl 0 0 0 0 0 0 0.8300 2.4300 0.0000 C 0 0 0 0 0 0 0.0100 2.8900 0.0000 C 0 0 0 0 0 0 -0.8200 2.4100 0.0000 C 0 0 0 0 0 0 -0.8200 1.4600 0.0000 C 0 0 0 0 0 0 1.6500 -1.0000 0.0000 C 0 0 0 0 0 0 1.6500 0.0100 0.0000 O 0 0 0 0 0 0 2.4700 -1.4600 0.0000 O 0 0 0 0 0 0 3.2600 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 18 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 11 12 2 0 11 17 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 18 20 1 0 20 21 1 0 M END > (2204) ST052409 > (2204) C15H14ClNO4 > (2204) 307.733184814453 > (2204) > (2204) 28 > (2204) D > (2204) 7 > (2204) MyriaScreenII > (2204) http://myriascreen.com/ > (2204) C=1(C(C(C(=O)OC)=CNC1)c1c(Cl)cccc1)C(=O)OC > (2204) methyl 4-(2-chlorophenyl)-5-(methoxycarbonyl)-1,4-dihydropyridine-3-carboxylat e > (2204) 5 > (2204) 4 > (2204) 5 > (2204) -4.08545541763306 > (2204) 2.89880275726318 > (2204) 4 > (2204) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 1.6400 -0.8700 0.0000 C 0 0 0 0 0 0 0.7800 -0.3900 0.0000 C 0 0 0 0 0 0 -0.0700 -0.8700 0.0000 C 0 0 0 0 0 0 -0.0700 -1.8800 0.0000 C 0 0 0 0 0 0 0.7800 -2.3700 0.0000 N 0 0 0 0 0 0 1.6400 -1.8800 0.0000 C 0 0 0 0 0 0 2.5300 -2.3700 0.0000 C 0 0 0 0 0 0 -0.9200 -2.3700 0.0000 C 0 0 0 0 0 0 -1.7700 -1.8800 0.0000 C 0 0 0 0 0 0 -2.6500 -2.3900 0.0000 C 0 0 0 0 0 0 -3.5900 -1.9900 0.0000 S 0 0 0 0 0 0 -4.2600 -2.7400 0.0000 C 0 0 0 0 0 0 -3.7500 -3.6100 0.0000 C 0 0 0 0 0 0 -2.7700 -3.3900 0.0000 C 0 0 0 0 0 0 -1.7700 -0.8700 0.0000 C 0 0 0 0 0 0 -0.9200 -0.3900 0.0000 C 0 0 0 0 0 0 -0.9200 0.6300 0.0000 O 0 0 0 0 0 0 0.7800 0.6200 0.0000 C 0 0 0 0 0 0 1.6400 1.1300 0.0000 C 0 0 0 0 0 0 1.6400 2.1200 0.0000 C 0 0 0 0 0 0 0.7800 2.6200 0.0000 C 0 0 0 0 0 0 -0.1000 2.1000 0.0000 C 0 0 0 0 0 0 -0.0900 1.1100 0.0000 C 0 0 0 0 0 0 0.7700 3.6100 0.0000 Cl 0 0 0 0 0 0 2.5000 2.6200 0.0000 Cl 0 0 0 0 0 0 2.5300 -0.3600 0.0000 C 0 0 0 0 0 0 2.5300 0.6300 0.0000 O 0 0 0 0 0 0 3.3900 -0.8600 0.0000 O 0 0 0 0 0 0 4.2600 -0.3700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 26 1 0 2 3 1 0 2 18 1 0 3 4 2 0 3 16 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 16 17 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 24 1 0 22 23 2 0 26 27 2 0 26 28 1 0 28 29 1 0 M END > (2205) ST052414 > (2205) C22H19Cl2NO3S > (2205) 448.369201660156 > (2205) > (2205) 28 > (2205) E > (2205) 7 > (2205) MyriaScreenII > (2205) http://myriascreen.com/ > (2205) C=1(C(C=2C(CC(CC2NC1C)c1sccc1)=O)c1cc(Cl)c(cc1)Cl)C(=O)OC > (2205) methyl 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-7-(2-thienyl)-1,4,6,7,8-pentahydr oquinoline-3-carboxylate > (2205) 4 > (2205) 3 > (2205) 4 > (2205) -5.82401752471924 > (2205) 6.55362272262573 > (2205) 3 > (2205) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 1.3100 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0100 0.0000 C 0 0 0 0 0 0 2.1700 1.0100 0.0000 C 0 0 0 0 0 0 3.0400 1.5100 0.0000 C 0 0 0 0 0 0 3.0400 2.5000 0.0000 C 0 0 0 0 0 0 2.1700 3.0000 0.0000 C 0 0 0 0 0 0 1.3100 2.5000 0.0000 C 0 0 0 0 0 0 1.3100 1.5000 0.0000 C 0 0 0 0 0 0 3.0400 -0.4900 0.0000 C 0 0 0 0 0 0 3.0400 -1.4900 0.0000 C 0 0 0 0 0 0 3.9000 -1.9900 0.0000 C 0 0 0 0 0 0 4.7700 -1.4900 0.0000 C 0 0 0 0 0 0 4.7700 -0.4900 0.0000 C 0 0 0 0 0 0 3.9000 0.0100 0.0000 C 0 0 0 0 0 0 2.4300 -0.9600 0.0000 O 0 0 0 0 0 0 0.4400 0.0000 0.0000 N 0 0 0 0 0 0 -0.4200 -0.5000 0.0000 N 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -3.8900 -0.5000 0.0000 C 0 0 0 0 0 0 -3.8900 -1.5000 0.0000 C 0 0 0 0 0 0 -3.0200 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -3.0000 0.0000 Cl 0 0 0 0 0 0 -4.7700 -2.0000 0.0000 O 0 0 0 0 0 0 -4.7600 0.0000 0.0000 Br 0 0 0 0 0 0 1.3100 -1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 28 2 0 2 3 1 0 2 9 1 0 2 15 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 21 27 1 0 22 23 1 0 22 26 1 0 23 24 2 0 23 25 1 0 M END > (2206) ST052649 > (2206) C21H16BrClN2O3 > (2206) 459.726409912109 > (2206) > (2206) 28 > (2206) F > (2206) 7 > (2206) MyriaScreenII > (2206) http://myriascreen.com/ > (2206) C(C(c1ccccc1)(c1ccccc1)O)(N =C\c1cc(Br)c(c(c1)Cl)O)=O > (2206) N-[(1E)-2-(5-bromo-3-chloro-4-hydroxyphenyl)-1-azavinyl]-2-hydroxy-2,2-dipheny lacetamide > (2206) 5 > (2206) 4 > (2206) 5 > (2206) -5.10001468658447 > (2206) 5.32056903839111 > (2206) 3 > (2206) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.9700 -0.1300 0.0000 C 0 0 0 0 0 0 -0.0200 0.4100 0.0000 N 0 0 0 0 0 0 0.8200 -0.0800 0.0000 C 0 0 0 0 0 0 1.6800 0.4100 0.0000 C 0 0 0 0 0 0 2.5300 -0.0900 0.0000 C 0 0 0 0 0 0 2.5300 -1.0800 0.0000 C 0 0 0 0 0 0 1.6700 -1.5600 0.0000 C 0 0 0 0 0 0 0.8200 -1.0700 0.0000 C 0 0 0 0 0 0 3.3800 -1.5800 0.0000 Cl 0 0 0 0 0 0 1.6900 1.4000 0.0000 C 0 0 0 0 0 0 -1.8300 0.3800 0.0000 C 0 0 0 0 0 0 -2.7400 -0.0200 0.0000 S 0 0 0 0 0 0 -3.3800 0.7200 0.0000 C 0 0 0 0 0 0 -2.8800 1.5800 0.0000 C 0 0 0 0 0 0 -1.9200 1.3700 0.0000 C 0 0 0 0 0 0 -0.9800 -1.2100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 16 2 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 10 1 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (2207) ST052805 > (2207) C12H10ClNOS > (2207) 251.736236572266 > (2207) > (2207) 28 > (2207) G > (2207) 7 > (2207) MyriaScreenII > (2207) http://myriascreen.com/ > (2207) C(Nc1c(cc(cc1)Cl)C)(c1sccc1)=O > (2207) N-(4-chloro-2-methylphenyl)-2-thienylcarboxamide > (2207) 2 > (2207) 4 > (2207) 1 > (2207) -4.11556386947632 > (2207) 3.81450343132019 > (2207) 1 > (2207) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -2.5900 -0.7500 0.0000 S 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.7500 0.0000 C 0 0 0 0 0 0 -2.5900 1.2600 0.0000 N 0 0 0 0 0 0 -1.7200 0.7600 0.0000 O 0 0 0 0 0 0 -2.5900 2.2600 0.0000 O 0 0 0 0 0 0 -4.3300 1.2600 0.0000 C 0 0 0 0 0 0 -5.1900 0.7500 0.0000 C 0 0 0 0 0 0 -5.1900 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.7500 0.0000 C 0 0 0 0 0 0 -2.0900 -1.6200 0.0000 O 0 0 0 0 0 0 -3.0900 -1.6200 0.0000 O 0 0 0 0 0 0 -1.7200 -0.2500 0.0000 N 0 0 0 0 0 0 -0.8500 -0.7500 0.0000 C 0 0 0 0 0 0 0.0100 -0.2500 0.0000 C 0 0 0 0 0 0 0.8800 -0.7500 0.0000 S 0 0 0 0 0 0 1.7400 -0.2500 0.0000 C 0 0 0 0 0 0 2.6100 -0.7500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.7500 0.0000 C 0 0 0 0 0 0 4.3300 -1.7500 0.0000 C 0 0 0 0 0 0 5.1900 -2.2600 0.0000 Cl 0 0 0 0 0 0 3.4600 -2.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 2 0 1 13 1 0 2 3 1 0 2 10 2 0 3 4 1 0 3 7 2 0 4 5 1 0 4 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 24 2 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 M CHG 2 4 1 5 -1 M END > (2208) ST053015 > (2208) C15H15ClN2O4S2 > (2208) 386.8798828125 > (2208) > (2208) 28 > (2208) H > (2208) 7 > (2208) MyriaScreenII > (2208) http://myriascreen.com/ > (2208) S(c1c([N+]([O-])=O)cccc1)(=O)(=O)NCCSCc1ccc(cc1)Cl > (2208) {2-[(4-chlorophenyl)methylthio]ethyl}[(2-nitrophenyl)sulfonyl]amine > (2208) 6 > (2208) 4 > (2208) 5 > (2208) -4.91860723495483 > (2208) 4.5773401260376 > (2208) 4 > (2208) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.8400 -0.1600 0.0000 C 0 0 0 0 0 0 1.7900 0.1500 0.0000 C 0 0 0 0 0 0 2.3700 -0.6600 0.0000 C 0 0 0 0 0 0 1.7800 -1.4600 0.0000 C 0 0 0 0 0 0 0.8400 -1.1500 0.0000 S 0 0 0 0 0 0 2.1700 -2.3700 0.0000 C 0 0 0 0 0 0 3.1600 -2.4700 0.0000 C 0 0 0 0 0 0 3.7500 -1.6700 0.0000 C 0 0 0 0 0 0 3.3500 -0.7700 0.0000 C 0 0 0 0 0 0 2.1100 1.1000 0.0000 C 0 0 0 0 0 0 1.4300 1.8500 0.0000 O 0 0 0 0 0 0 3.0900 1.3000 0.0000 O 0 0 0 0 0 0 3.3900 2.2600 0.0000 C 0 0 0 0 0 0 4.3800 2.4700 0.0000 C 0 0 0 0 0 0 -0.0400 0.3500 0.0000 N 0 0 0 0 0 0 -0.9000 -0.1500 0.0000 C 0 0 0 0 0 0 -1.7800 0.3500 0.0000 C 0 0 0 0 0 0 -2.6400 -0.1500 0.0000 C 0 0 0 0 0 0 -3.5000 0.3500 0.0000 C 0 0 0 0 0 0 -4.3800 -0.1500 0.0000 Cl 0 0 0 0 0 0 -3.5100 1.3600 0.0000 C 0 0 0 0 0 0 -2.6400 1.8600 0.0000 C 0 0 0 0 0 0 -1.7700 1.3600 0.0000 C 0 0 0 0 0 0 -0.9000 -1.1500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 24 2 0 17 18 1 0 17 23 2 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 M END > (2209) ST053046 > (2209) C18H18ClNO3S > (2209) 363.864562988281 > (2209) > (2209) 28 > (2209) A > (2209) 8 > (2209) MyriaScreenII > (2209) http://myriascreen.com/ > (2209) c1(c(c2CCCCc2s1)C(=O)OCC)NC(c1cc(Cl)ccc1)=O > (2209) ethyl 2-[(3-chlorophenyl)carbonylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3- carboxylate > (2209) 4 > (2209) 4 > (2209) 4 > (2209) -5.22587060928345 > (2209) 5.72424268722534 > (2209) 3 > (2209) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -1.5200 -2.4700 0.0000 N 0 0 0 0 0 0 -0.9200 -1.6600 0.0000 C 0 0 0 0 0 0 -1.5200 -0.8500 0.0000 O 0 0 0 0 0 0 -2.4700 -1.1600 0.0000 C 0 0 0 0 0 0 -2.4700 -2.1600 0.0000 C 0 0 0 0 0 0 -3.3400 -2.6600 0.0000 C 0 0 0 0 0 0 -4.2100 -2.1600 0.0000 C 0 0 0 0 0 0 -4.2100 -1.1600 0.0000 C 0 0 0 0 0 0 -3.3400 -0.6500 0.0000 C 0 0 0 0 0 0 -5.0700 -2.6600 0.0000 C 0 0 0 0 0 0 0.0700 -1.6600 0.0000 C 0 0 0 0 0 0 0.5700 -0.7900 0.0000 C 0 0 0 0 0 0 1.5700 -0.7900 0.0000 C 0 0 0 0 0 0 2.0700 0.0700 0.0000 N 0 0 0 0 0 0 3.0700 0.0700 0.0000 C 0 0 0 0 0 0 3.5700 0.9400 0.0000 C 0 0 0 0 0 0 3.0700 1.8000 0.0000 C 0 0 0 0 0 0 3.5700 2.6600 0.0000 N 0 0 0 0 0 0 4.5700 2.6600 0.0000 C 0 0 0 0 0 0 5.0700 1.8000 0.0000 C 0 0 0 0 0 0 4.5700 0.9400 0.0000 C 0 0 0 0 0 0 3.5700 -0.7900 0.0000 O 0 0 0 0 0 0 2.0700 -1.6600 0.0000 C 0 0 0 0 0 0 1.5700 -2.5200 0.0000 C 0 0 0 0 0 0 0.5700 -2.5200 0.0000 C 0 0 0 0 0 0 3.0700 -1.6600 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 11 12 2 0 11 25 1 0 12 13 1 0 13 14 1 0 13 23 2 0 14 15 1 0 15 16 1 0 15 22 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 23 24 1 0 23 26 1 0 24 25 2 0 M END > (2210) ST053201 > (2210) C20H14ClN3O2 > (2210) 363.802886962891 > (2210) > (2210) 28 > (2210) B > (2210) 8 > (2210) MyriaScreenII > (2210) http://myriascreen.com/ > (2210) n1c(oc2c1cc(cc2)C)c1cc(NC(c2cnccc2)=O)c(cc1)Cl > (2210) N-[2-chloro-5-(5-methylbenzoxazol-2-yl)phenyl]-3-pyridylcarboxamide > (2210) 5 > (2210) 4 > (2210) 2 > (2210) -4.89805030822754 > (2210) 4.36334085464478 > (2210) 2 > (2210) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.7000 -2.0000 0.0000 S 0 0 0 0 0 0 -3.6800 -2.2000 0.0000 C 0 0 0 0 0 0 -4.1800 -1.3300 0.0000 C 0 0 0 0 0 0 -3.5100 -0.5900 0.0000 C 0 0 0 0 0 0 -3.7200 0.3900 0.0000 Cl 0 0 0 0 0 0 -5.1800 -1.3300 0.0000 C 0 0 0 0 0 0 -5.6800 -2.2000 0.0000 C 0 0 0 0 0 0 -5.1800 -3.0700 0.0000 C 0 0 0 0 0 0 -4.1800 -3.0700 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8600 1.0100 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 3.5100 0.6000 0.0000 N 0 0 0 0 0 0 4.1800 1.3500 0.0000 C 0 0 0 0 0 0 3.6800 2.2100 0.0000 C 0 0 0 0 0 0 2.7000 1.9900 0.0000 O 0 0 0 0 0 0 4.1800 3.0700 0.0000 C 0 0 0 0 0 0 5.1800 3.0700 0.0000 C 0 0 0 0 0 0 5.6800 2.2000 0.0000 C 0 0 0 0 0 0 5.1800 1.3300 0.0000 N 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 0.8600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 28 2 0 12 13 1 0 13 14 1 0 13 27 2 0 14 15 2 0 15 16 1 0 16 17 1 0 16 26 2 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 19 25 1 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 26 27 1 0 M END > (2211) ST053428 > (2211) C21H12ClN3O2S > (2211) 405.864013671875 > (2211) > (2211) 28 > (2211) C > (2211) 8 > (2211) MyriaScreenII > (2211) http://myriascreen.com/ > (2211) c1(sc2ccccc2c1Cl)C(Nc1ccc(c2nc3ncccc3o2)cc1)=O > (2211) (3-chlorobenzo[b]thiophen-2-yl)-N-(4-(1,3-oxazolo[4,5-b]pyridin-2-yl)phenyl)ca rboxamide > (2211) 5 > (2211) 4 > (2211) 1 > (2211) -5.21212577819824 > (2211) 4.73152780532837 > (2211) 2 > (2211) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 1.4800 0.3200 0.0000 C 0 0 0 0 0 0 2.3900 0.7300 0.0000 C 0 0 0 0 0 0 3.0700 0.0100 0.0000 C 0 0 0 0 0 0 2.5800 -0.8600 0.0000 C 0 0 0 0 0 0 1.6000 -0.6700 0.0000 S 0 0 0 0 0 0 3.0900 -1.7200 0.0000 C 0 0 0 0 0 0 4.0800 -1.7200 0.0000 C 0 0 0 0 0 0 4.5800 -0.8500 0.0000 C 0 0 0 0 0 0 4.0700 0.0200 0.0000 C 0 0 0 0 0 0 2.5900 1.7100 0.0000 C 0 0 0 0 0 0 3.5400 2.0300 0.0000 O 0 0 0 0 0 0 1.8400 2.3800 0.0000 O 0 0 0 0 0 0 0.8900 2.0600 0.0000 C 0 0 0 0 0 0 0.6200 0.8200 0.0000 N 0 0 0 0 0 0 -0.2500 1.3100 0.0000 C 0 0 0 0 0 0 -0.2500 2.3000 0.0000 O 0 0 0 0 0 0 -1.1000 0.8000 0.0000 C 0 0 0 0 0 0 -1.9700 1.3000 0.0000 O 0 0 0 0 0 0 -2.8400 0.8000 0.0000 C 0 0 0 0 0 0 -3.7100 1.3100 0.0000 C 0 0 0 0 0 0 -4.5700 0.8000 0.0000 C 0 0 0 0 0 0 -4.5700 -0.2000 0.0000 C 0 0 0 0 0 0 -3.7100 -0.7000 0.0000 C 0 0 0 0 0 0 -2.8400 -0.2000 0.0000 C 0 0 0 0 0 0 -1.9700 -0.7000 0.0000 C 0 0 0 0 0 0 -3.7100 2.3100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 2 0 10 12 1 0 12 13 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 20 26 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 M END > (2212) ST053670 > (2212) C20H23NO4S > (2212) 373.472961425781 > (2212) > (2212) 28 > (2212) D > (2212) 8 > (2212) MyriaScreenII > (2212) http://myriascreen.com/ > (2212) c1(c(c2CCCCc2s1)C(=O)OC)NC(=O)COc1c(cccc1C)C > (2212) methyl 2-[2-(2,6-dimethylphenoxy)acetylamino]-4,5,6,7-tetrahydrobenzo[b]thioph ene-3-carboxylate > (2212) 5 > (2212) 4 > (2212) 4 > (2212) -5.21851825714111 > (2212) 5.30491495132446 > (2212) 4 > (2212) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.3300 -2.0000 0.0000 N 0 0 0 0 0 0 -0.4800 -1.5000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -3.0000 0.0000 O 0 0 0 0 0 0 1.2800 -1.5000 0.0000 N 0 0 0 0 0 0 1.2800 -0.5000 0.0000 C 0 0 0 0 0 0 2.1600 0.0000 0.0000 C 0 0 0 0 0 0 2.1600 1.0000 0.0000 C 0 0 0 0 0 0 3.0000 1.5000 0.0000 C 0 0 0 0 0 0 3.9200 1.0000 0.0000 F 0 0 0 0 0 0 3.0000 2.5000 0.0000 C 0 0 0 0 0 0 2.1600 3.0000 0.0000 C 0 0 0 0 0 0 1.3100 2.5000 0.0000 C 0 0 0 0 0 0 1.2800 1.5000 0.0000 C 0 0 0 0 0 0 -0.4800 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3300 0.0000 0.0000 C 0 0 0 0 0 0 -2.1800 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1800 -1.5000 0.0000 C 0 0 0 0 0 0 -3.0600 -2.0000 0.0000 C 0 0 0 0 0 0 -3.9200 -1.5000 0.0000 C 0 0 0 0 0 0 -3.9200 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0600 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 2 0 2 3 1 0 2 15 2 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (2213) ST054357 > (2213) C18H15FN2O > (2213) 294.328369140625 > (2213) > (2213) 28 > (2213) E > (2213) 8 > (2213) MyriaScreenII > (2213) http://myriascreen.com/ > (2213) n1c(C(=O)NCCc2c(F)cccc2)ccc2c1cccc2 > (2213) N-[2-(2-fluorophenyl)ethyl]-2-quinolylcarboxamide > (2213) 3 > (2213) 4 > (2213) 4 > (2213) -4.54030895233154 > (2213) 3.96861743927002 > (2213) 1 > (2213) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 1.3100 0.9700 0.0000 C 0 0 0 0 0 0 1.3400 1.9700 0.0000 C 0 0 0 0 0 0 2.2000 2.4300 0.0000 C 0 0 0 0 0 0 3.0400 1.9100 0.0000 Cl 0 0 0 0 0 0 2.2500 3.4400 0.0000 C 0 0 0 0 0 0 1.3900 3.9700 0.0000 C 0 0 0 0 0 0 0.5100 3.5200 0.0000 C 0 0 0 0 0 0 0.4900 2.5200 0.0000 C 0 0 0 0 0 0 0.4300 0.4900 0.0000 N 0 0 0 0 0 0 0.4300 -0.5300 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0100 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5100 0.0000 N 0 0 0 0 0 0 -1.3000 0.5100 0.0000 C 0 0 0 0 0 0 -2.1600 0.9900 0.0000 C 0 0 0 0 0 0 -2.1600 2.0100 0.0000 C 0 0 0 0 0 0 -1.2800 2.5200 0.0000 Cl 0 0 0 0 0 0 -3.0200 2.5000 0.0000 C 0 0 0 0 0 0 -3.8700 2.0100 0.0000 C 0 0 0 0 0 0 -3.9000 0.9900 0.0000 C 0 0 0 0 0 0 -3.0200 0.5100 0.0000 C 0 0 0 0 0 0 -0.4300 0.9900 0.0000 O 0 0 0 0 0 0 -0.4100 -2.0300 0.0000 C 0 0 0 0 0 0 0.4500 -2.5200 0.0000 C 0 0 0 0 0 0 1.3100 -2.0000 0.0000 C 0 0 0 0 0 0 1.3100 -1.0100 0.0000 C 0 0 0 0 0 0 2.1600 0.4500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 26 2 0 2 3 2 0 2 8 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 10 25 1 0 11 12 1 0 11 22 1 0 12 13 1 0 13 14 1 0 13 21 2 0 14 15 2 0 14 20 1 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (2214) ST054424 > (2214) C20H20Cl2N2O2 > (2214) 391.296478271484 > (2214) > (2214) 28 > (2214) F > (2214) 8 > (2214) MyriaScreenII > (2214) http://myriascreen.com/ > (2214) C(c1c(Cl)cccc1)(NC1C(NC(c2c(Cl)cccc2)=O)CCCC1)=O > (2214) (2-chlorophenyl)-N-{2-[(2-chlorophenyl)carbonylamino]cyclohexyl}carboxamide > (2214) 4 > (2214) 4 > (2214) 4 > (2214) -5.32644081115723 > (2214) 5.89027690887451 > (2214) 2 > (2214) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 1.2900 -1.2500 0.0000 C 0 0 0 0 0 0 2.1500 -0.7500 0.0000 N 0 0 0 0 0 0 2.1500 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.7400 0.0000 C 0 0 0 0 0 0 2.1600 2.2500 0.0000 C 0 0 0 0 0 0 1.2900 1.7500 0.0000 C 0 0 0 0 0 0 1.2900 0.7500 0.0000 C 0 0 0 0 0 0 1.2900 -2.2500 0.0000 O 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 O 0 0 0 0 0 0 -0.4400 0.7600 0.0000 C 0 0 0 0 0 0 -1.3000 0.2600 0.0000 C 0 0 0 0 0 0 -2.1600 0.7600 0.0000 C 0 0 0 0 0 0 -2.1600 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 2.2500 0.0000 C 0 0 0 0 0 0 -0.4400 1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 M END > (2215) ST054437 > (2215) C15H21NO2 > (2215) 247.337280273438 > (2215) > (2215) 28 > (2215) G > (2215) 8 > (2215) MyriaScreenII > (2215) http://myriascreen.com/ > (2215) C(NC1CCCCC1)(=O)COc1cc(C)ccc1 > (2215) N-cyclohexyl-2-(3-methylphenoxy)acetamide > (2215) 3 > (2215) 4 > (2215) 4 > (2215) -4.3104248046875 > (2215) 4.05303621292114 > (2215) 2 > (2215) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.0100 0.4500 0.0000 C 0 0 0 0 0 0 -1.9900 0.2600 0.0000 C 0 0 0 0 0 0 -2.5100 -0.6000 0.0000 S 0 0 0 0 0 0 -3.4800 -0.3700 0.0000 C 0 0 0 0 0 0 -3.5800 0.6200 0.0000 C 0 0 0 0 0 0 -2.6600 1.0100 0.0000 C 0 0 0 0 0 0 -0.3500 -0.2800 0.0000 N 0 0 0 0 0 0 0.6300 -0.0900 0.0000 C 0 0 0 0 0 0 1.2900 -0.8400 0.0000 C 0 0 0 0 0 0 2.2800 -0.6500 0.0000 C 0 0 0 0 0 0 2.5900 0.3000 0.0000 C 0 0 0 0 0 0 1.9300 1.0500 0.0000 C 0 0 0 0 0 0 0.9400 0.8400 0.0000 C 0 0 0 0 0 0 3.5800 0.4900 0.0000 Cl 0 0 0 0 0 0 2.9400 -1.4000 0.0000 Cl 0 0 0 0 0 0 -0.6900 1.4000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 16 2 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 14 1 0 12 13 2 0 M END > (2216) ST054482 > (2216) C11H7Cl2NOS > (2216) 272.154113769531 > (2216) > (2216) 28 > (2216) H > (2216) 8 > (2216) MyriaScreenII > (2216) http://myriascreen.com/ > (2216) C(c1sccc1)(Nc1cc(Cl)c(cc1)Cl)=O > (2216) N-(3,4-dichlorophenyl)-2-thienylcarboxamide > (2216) 2 > (2216) 4 > (2216) 1 > (2216) -4.14359617233276 > (2216) 3.91968441009521 > (2216) 1 > (2216) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.0000 0.8600 0.0000 C 0 0 0 0 0 0 -2.5000 1.7300 0.0000 C 0 0 0 0 0 0 -3.4900 1.7300 0.0000 C 0 0 0 0 0 0 -3.9900 0.8600 0.0000 C 0 0 0 0 0 0 -3.4900 0.0100 0.0000 C 0 0 0 0 0 0 -2.5000 0.0100 0.0000 C 0 0 0 0 0 0 -2.0000 -0.8800 0.0000 C 0 0 0 0 0 0 -4.9900 0.8600 0.0000 Br 0 0 0 0 0 0 -2.0000 2.6100 0.0000 Br 0 0 0 0 0 0 -1.0000 0.8600 0.0000 O 0 0 0 0 0 0 -0.4900 0.0000 0.0000 C 0 0 0 0 0 0 -0.9900 -0.8600 0.0000 O 0 0 0 0 0 0 0.5000 0.0000 0.0000 C 0 0 0 0 0 0 1.0000 -0.8600 0.0000 O 0 0 0 0 0 0 1.9900 -0.8700 0.0000 C 0 0 0 0 0 0 2.4800 -1.7300 0.0000 C 0 0 0 0 0 0 3.4900 -1.7300 0.0000 C 0 0 0 0 0 0 3.9800 -0.8600 0.0000 C 0 0 0 0 0 0 3.4800 0.0100 0.0000 C 0 0 0 0 0 0 2.4800 0.0000 0.0000 C 0 0 0 0 0 0 4.9900 -0.8800 0.0000 Cl 0 0 0 0 0 0 1.9700 -2.6100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 22 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (2217) ST054545 > (2217) C16H13Br2ClO3 > (2217) 448.538116455078 > (2217) > (2217) 28 > (2217) A > (2217) 9 > (2217) MyriaScreenII > (2217) http://myriascreen.com/ > (2217) c1(c(cc(cc1C)Br)Br)OC(=O)COc1c(cc(cc1)Cl)C > (2217) 2,4-dibromo-6-methylphenyl 2-(4-chloro-2-methylphenoxy)acetate > (2217) 3 > (2217) 3 > (2217) 5 > (2217) -5.50642013549805 > (2217) 6.70590734481812 > (2217) 3 > (2217) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.0100 0.8400 0.0000 C 0 0 0 0 0 0 -1.0100 0.8400 0.0000 O 0 0 0 0 0 0 -0.5100 0.0000 0.0000 C 0 0 0 0 0 0 -1.0100 -0.8600 0.0000 O 0 0 0 0 0 0 0.4800 0.0000 0.0000 C 0 0 0 0 0 0 0.9800 -0.8600 0.0000 O 0 0 0 0 0 0 1.9800 -0.8700 0.0000 C 0 0 0 0 0 0 2.4900 -1.7100 0.0000 C 0 0 0 0 0 0 3.4800 -1.7100 0.0000 C 0 0 0 0 0 0 3.9800 -0.8600 0.0000 C 0 0 0 0 0 0 3.4800 0.0000 0.0000 C 0 0 0 0 0 0 2.4800 0.0000 0.0000 C 0 0 0 0 0 0 5.0000 -0.8600 0.0000 Cl 0 0 0 0 0 0 1.9700 -2.6200 0.0000 Cl 0 0 0 0 0 0 -2.5400 1.7100 0.0000 C 0 0 0 0 0 0 -3.5200 1.6800 0.0000 C 0 0 0 0 0 0 -4.0100 0.8100 0.0000 C 0 0 0 0 0 0 -3.4900 -0.0500 0.0000 C 0 0 0 0 0 0 -2.5000 -0.0300 0.0000 C 0 0 0 0 0 0 -5.0000 0.7800 0.0000 Br 0 0 0 0 0 0 -2.0500 2.6200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 19 2 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 15 16 2 0 15 21 1 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 M END > (2218) ST054673 > (2218) C15H11BrCl2O3 > (2218) 390.059936523438 > (2218) > (2218) 28 > (2218) B > (2218) 9 > (2218) MyriaScreenII > (2218) http://myriascreen.com/ > (2218) c1(OC(=O)COc2c(cc(cc2)Cl)Cl)c(cc(cc1)Br)C > (2218) 4-bromo-2-methylphenyl 2-(2,4-dichlorophenoxy)acetate > (2218) 3 > (2218) 3 > (2218) 5 > (2218) -5.23642015457153 > (2218) 6.18506574630737 > (2218) 3 > (2218) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.9600 0.5600 0.0000 N 0 0 0 0 0 0 -2.9500 0.5100 0.0000 N 0 0 0 0 0 0 -3.3100 1.4300 0.0000 C 0 0 0 0 0 0 -2.5300 2.0500 0.0000 C 0 0 0 0 0 0 -1.6900 1.5200 0.0000 C 0 0 0 0 0 0 -0.7500 1.8900 0.0000 C 0 0 0 0 0 0 -4.2800 1.6900 0.0000 C 0 0 0 0 0 0 -1.2700 -0.1500 0.0000 C 0 0 0 0 0 0 -0.3000 0.1000 0.0000 C 0 0 0 0 0 0 0.3800 -0.6100 0.0000 O 0 0 0 0 0 0 1.3600 -0.3500 0.0000 C 0 0 0 0 0 0 2.0700 -1.0700 0.0000 C 0 0 0 0 0 0 3.0300 -0.8100 0.0000 C 0 0 0 0 0 0 3.3100 0.1500 0.0000 C 0 0 0 0 0 0 2.6000 0.8600 0.0000 C 0 0 0 0 0 0 1.6400 0.6000 0.0000 C 0 0 0 0 0 0 0.9300 1.3100 0.0000 C 0 0 0 0 0 0 4.2800 0.4000 0.0000 Br 0 0 0 0 0 0 1.8100 -2.0500 0.0000 Br 0 0 0 0 0 0 -1.5400 -1.1200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 19 1 0 13 14 2 0 14 15 1 0 14 18 1 0 15 16 2 0 16 17 1 0 M END > (2219) ST054702 > (2219) C14H14Br2N2O2 > (2219) 402.08544921875 > (2219) > (2219) 28 > (2219) C > (2219) 9 > (2219) MyriaScreenII > (2219) http://myriascreen.com/ > (2219) n1(nc(C)cc1C)C(COc1c(cc(cc1C)Br)Br)=O > (2219) 2-(2,4-dibromo-6-methylphenoxy)-1-(3,5-dimethylpyrazolyl)ethan-1-one > (2219) 4 > (2219) 4 > (2219) 3 > (2219) -4.68094253540039 > (2219) 4.38986921310425 > (2219) 2 > (2219) 0 $$$$ 12131116032D http://www.chemnavigator.com 32 34 0 0 0 0 0 0 0 0999 V2000 -5.1600 -1.0300 0.0000 C 0 0 0 0 0 0 -4.3100 -0.5200 0.0000 O 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.5900 -0.5200 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8800 -0.5100 0.0000 C 0 0 0 0 0 0 -0.0200 -1.0000 0.0000 C 0 0 0 0 0 0 0.8300 -0.5100 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 1.6800 0.9700 0.0000 N 0 0 0 0 0 0 2.5400 0.4900 0.0000 C 0 0 0 0 0 0 2.5400 -0.5200 0.0000 O 0 0 0 0 0 0 3.4200 0.9900 0.0000 C 0 0 0 0 0 0 4.2800 0.4900 0.0000 O 0 0 0 0 0 0 5.1300 1.0000 0.0000 C 0 0 0 0 0 0 6.0400 0.5100 0.0000 C 0 0 0 0 0 0 6.9100 1.0300 0.0000 C 0 0 0 0 0 0 6.9000 2.0600 0.0000 C 0 0 0 0 0 0 5.9700 2.5200 0.0000 C 0 0 0 0 0 0 5.1100 2.0000 0.0000 C 0 0 0 0 0 0 5.9500 3.5500 0.0000 C 0 0 0 0 0 0 6.0500 -0.4700 0.0000 C 0 0 0 0 0 0 -0.0200 0.9700 0.0000 C 0 0 0 0 0 0 -0.8800 0.4800 0.0000 C 0 0 0 0 0 0 -2.5800 0.4800 0.0000 O 0 0 0 0 0 0 -6.0600 -0.5500 0.0000 C 0 0 0 0 0 0 -6.9100 -1.0500 0.0000 C 0 0 0 0 0 0 -6.9000 -2.0800 0.0000 C 0 0 0 0 0 0 -6.0100 -2.5400 0.0000 C 0 0 0 0 0 0 -5.1400 -2.0200 0.0000 C 0 0 0 0 0 0 -5.9800 -3.5500 0.0000 C 0 0 0 0 0 0 -6.0700 0.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 26 2 0 1 30 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 25 2 0 5 6 1 0 6 7 2 0 6 24 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 23 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 22 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 23 24 2 0 26 27 1 0 26 32 1 0 27 28 2 0 28 29 1 0 29 30 2 0 29 31 1 0 M END > (2220) ST054717 > (2220) C26H28N2O4 > (2220) 432.519409179688 > (2220) > (2220) 28 > (2220) D > (2220) 9 > (2220) MyriaScreenII > (2220) http://myriascreen.com/ > (2220) c1(OCC(Nc2ccc(NC(=O)COc3c(ccc(c3)C)C)cc2)=O)c(ccc(c1)C)C > (2220) 2-(2,5-dimethylphenoxy)-N-{4-[2-(2,5-dimethylphenoxy)acetylamino]phenyl}acetam ide > (2220) 6 > (2220) 4 > (2220) 6 > (2220) -5.60108613967896 > (2220) 5.6862154006958 > (2220) 4 > (2220) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.2500 0.4200 0.0000 C 0 0 0 0 0 0 -0.8200 -0.4000 0.0000 S 0 0 0 0 0 0 -1.7600 -0.0900 0.0000 C 0 0 0 0 0 0 -1.7600 0.9200 0.0000 C 0 0 0 0 0 0 -0.8200 1.2000 0.0000 C 0 0 0 0 0 0 -0.4900 2.1700 0.0000 Cl 0 0 0 0 0 0 -2.6500 1.4100 0.0000 C 0 0 0 0 0 0 -3.5100 0.9000 0.0000 C 0 0 0 0 0 0 -3.5100 -0.0900 0.0000 C 0 0 0 0 0 0 -2.6500 -0.5800 0.0000 C 0 0 0 0 0 0 -4.4100 -0.5600 0.0000 O 0 0 0 0 0 0 -5.2700 -0.0400 0.0000 C 0 0 0 0 0 0 0.7400 0.4200 0.0000 C 0 0 0 0 0 0 1.2600 -0.4300 0.0000 N 0 0 0 0 0 0 2.2600 -0.4300 0.0000 C 0 0 0 0 0 0 2.7600 -1.3100 0.0000 C 0 0 0 0 0 0 3.7600 -1.3100 0.0000 C 0 0 0 0 0 0 4.2600 -0.4300 0.0000 C 0 0 0 0 0 0 3.7600 0.4200 0.0000 C 0 0 0 0 0 0 2.7600 0.4200 0.0000 C 0 0 0 0 0 0 5.2700 -0.4300 0.0000 C 0 0 0 0 0 0 4.2600 -2.1700 0.0000 C 0 0 0 0 0 0 1.2300 1.2900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 13 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 13 23 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (2221) ST054745 > (2221) C18H16ClNO2S > (2221) 345.849273681641 > (2221) > (2221) 28 > (2221) E > (2221) 9 > (2221) MyriaScreenII > (2221) http://myriascreen.com/ > (2221) c1(sc2cc(OC)ccc2c1Cl)C(Nc1cc(C)c(cc1)C)=O > (2221) N-(3,4-dimethylphenyl)(3-chloro-6-methoxybenzo[b]thiophen-2-yl)carboxamide > (2221) 3 > (2221) 4 > (2221) 2 > (2221) -5.20080757141113 > (2221) 5.71842336654663 > (2221) 2 > (2221) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.0300 0.0000 0.0000 C 0 0 0 0 0 0 -1.6100 -0.8300 0.0000 S 0 0 0 0 0 0 -2.5300 -0.5100 0.0000 C 0 0 0 0 0 0 -2.5300 0.5000 0.0000 C 0 0 0 0 0 0 -1.6100 0.7800 0.0000 C 0 0 0 0 0 0 -1.2600 1.7500 0.0000 Cl 0 0 0 0 0 0 -3.4300 0.9900 0.0000 C 0 0 0 0 0 0 -4.2800 0.4700 0.0000 C 0 0 0 0 0 0 -4.2800 -0.5100 0.0000 C 0 0 0 0 0 0 -3.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -5.1800 -0.9800 0.0000 O 0 0 0 0 0 0 -6.0400 -0.4600 0.0000 C 0 0 0 0 0 0 -0.0400 0.0000 0.0000 C 0 0 0 0 0 0 0.4800 -0.8500 0.0000 N 0 0 0 0 0 0 1.4800 -0.8500 0.0000 C 0 0 0 0 0 0 2.0000 -1.7300 0.0000 C 0 0 0 0 0 0 2.9900 -1.7300 0.0000 C 0 0 0 0 0 0 3.5100 -0.8500 0.0000 C 0 0 0 0 0 0 4.4900 -0.8600 0.0000 N 0 0 0 0 0 0 5.0200 0.0000 0.0000 C 0 0 0 0 0 0 4.5200 0.8400 0.0000 O 0 0 0 0 0 0 6.0400 -0.0100 0.0000 C 0 0 0 0 0 0 5.0000 -1.7500 0.0000 C 0 0 0 0 0 0 3.0100 0.0000 0.0000 C 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.4600 0.8600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 13 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 13 26 2 0 14 15 1 0 15 16 2 0 15 25 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 24 1 0 19 20 1 0 19 23 1 0 20 21 2 0 20 22 1 0 24 25 2 0 M END > (2222) ST054751 > (2222) C19H17ClN2O3S > (2222) 388.874359130859 > (2222) > (2222) 28 > (2222) F > (2222) 9 > (2222) MyriaScreenII > (2222) http://myriascreen.com/ > (2222) c1(sc2cc(OC)ccc2c1Cl)C(Nc1ccc(N(C(=O)C)C)cc1)=O > (2222) N-{4-[(3-chloro-6-methoxybenzo[b]thiophen-2-yl)carbonylamino]phenyl}-N-methyla cetamide > (2222) 5 > (2222) 4 > (2222) 2 > (2222) -4.93837881088257 > (2222) 4.19124746322632 > (2222) 3 > (2222) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.2500 0.0000 0.0000 C 0 0 0 0 0 0 -0.8200 -0.8400 0.0000 S 0 0 0 0 0 0 -1.7500 -0.5200 0.0000 C 0 0 0 0 0 0 -1.7500 0.4800 0.0000 C 0 0 0 0 0 0 -0.8200 0.7700 0.0000 C 0 0 0 0 0 0 -0.4700 1.7300 0.0000 Cl 0 0 0 0 0 0 -2.6500 0.9800 0.0000 C 0 0 0 0 0 0 -3.5100 0.4600 0.0000 C 0 0 0 0 0 0 -3.5100 -0.5200 0.0000 C 0 0 0 0 0 0 -2.6500 -1.0200 0.0000 C 0 0 0 0 0 0 -4.3900 -0.9900 0.0000 O 0 0 0 0 0 0 -5.2600 -0.4700 0.0000 C 0 0 0 0 0 0 0.7400 0.0000 0.0000 C 0 0 0 0 0 0 1.2600 -0.8600 0.0000 N 0 0 0 0 0 0 2.2600 -0.8600 0.0000 C 0 0 0 0 0 0 2.7700 0.0000 0.0000 C 0 0 0 0 0 0 3.7600 0.0200 0.0000 C 0 0 0 0 0 0 4.2600 -0.8600 0.0000 C 0 0 0 0 0 0 5.2600 -0.8900 0.0000 F 0 0 0 0 0 0 3.7600 -1.7300 0.0000 C 0 0 0 0 0 0 2.7700 -1.7300 0.0000 C 0 0 0 0 0 0 1.2400 0.8500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 13 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 13 22 2 0 14 15 1 0 15 16 1 0 15 21 2 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 M END > (2223) ST054752 > (2223) C16H11ClFNO2S > (2223) 335.785980224609 > (2223) > (2223) 28 > (2223) G > (2223) 9 > (2223) MyriaScreenII > (2223) http://myriascreen.com/ > (2223) c1(sc2cc(OC)ccc2c1Cl)C(Nc1ccc(cc1)F)=O > (2223) (3-chloro-6-methoxybenzo[b]thiophen-2-yl)-N-(4-fluorophenyl)carboxamide > (2223) 3 > (2223) 4 > (2223) 2 > (2223) -4.7526159286499 > (2223) 4.72736120223999 > (2223) 2 > (2223) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.5000 0.0000 0.0000 C 0 0 0 0 0 0 -1.0700 -0.8400 0.0000 S 0 0 0 0 0 0 -2.0100 -0.5200 0.0000 C 0 0 0 0 0 0 -2.0100 0.4900 0.0000 C 0 0 0 0 0 0 -1.0700 0.7700 0.0000 C 0 0 0 0 0 0 -0.7300 1.7300 0.0000 Cl 0 0 0 0 0 0 -2.9000 0.9800 0.0000 C 0 0 0 0 0 0 -3.7600 0.4600 0.0000 C 0 0 0 0 0 0 -3.7600 -0.5200 0.0000 C 0 0 0 0 0 0 -2.9000 -1.0200 0.0000 C 0 0 0 0 0 0 -4.6400 -1.0000 0.0000 O 0 0 0 0 0 0 -5.5200 -0.4700 0.0000 C 0 0 0 0 0 0 0.4800 0.0000 0.0000 C 0 0 0 0 0 0 1.0000 -0.8600 0.0000 N 0 0 0 0 0 0 2.0100 -0.8600 0.0000 C 0 0 0 0 0 0 2.5000 -1.7100 0.0000 C 0 0 0 0 0 0 3.5100 -1.7100 0.0000 C 0 0 0 0 0 0 4.0100 -0.8600 0.0000 C 0 0 0 0 0 0 5.0200 -0.8600 0.0000 C 0 0 0 0 0 0 5.5200 -1.7300 0.0000 O 0 0 0 0 0 0 5.5200 0.0000 0.0000 N 0 0 0 0 0 0 3.5200 0.0100 0.0000 C 0 0 0 0 0 0 2.5200 0.0100 0.0000 C 0 0 0 0 0 0 0.9800 0.8500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 13 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 13 24 2 0 14 15 1 0 15 16 2 0 15 23 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 22 1 0 19 20 2 0 19 21 1 0 22 23 2 0 M END > (2224) ST054753 > (2224) C17H13ClN2O3S > (2224) 360.820587158203 > (2224) > (2224) 28 > (2224) H > (2224) 9 > (2224) MyriaScreenII > (2224) http://myriascreen.com/ > (2224) c1(sc2cc(OC)ccc2c1Cl)C(Nc1ccc(C(=O)N)cc1)=O > (2224) 4-[(3-chloro-6-methoxybenzo[b]thiophen-2-yl)carbonylamino]benzamide > (2224) 5 > (2224) 4 > (2224) 2 > (2224) -4.33111476898193 > (2224) 3.41295623779297 > (2224) 3 > (2224) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.6400 -0.3400 0.0000 C 0 0 0 0 0 0 -1.2000 -1.2000 0.0000 S 0 0 0 0 0 0 -2.1300 -0.9100 0.0000 C 0 0 0 0 0 0 -2.1700 0.1000 0.0000 C 0 0 0 0 0 0 -1.2400 0.4200 0.0000 C 0 0 0 0 0 0 -0.9300 1.4100 0.0000 Cl 0 0 0 0 0 0 -3.0400 0.5700 0.0000 C 0 0 0 0 0 0 -3.9000 0.0500 0.0000 C 0 0 0 0 0 0 -3.8700 -0.9600 0.0000 C 0 0 0 0 0 0 -2.9900 -1.4300 0.0000 C 0 0 0 0 0 0 0.3700 -0.3100 0.0000 C 0 0 0 0 0 0 0.8800 -1.1700 0.0000 N 0 0 0 0 0 0 1.8900 -1.1700 0.0000 C 0 0 0 0 0 0 2.3800 -0.3000 0.0000 C 0 0 0 0 0 0 1.9000 0.5700 0.0000 C 0 0 0 0 0 0 2.3800 1.4300 0.0000 C 0 0 0 0 0 0 3.3700 1.4300 0.0000 C 0 0 0 0 0 0 3.9000 0.5700 0.0000 C 0 0 0 0 0 0 3.3900 -0.3000 0.0000 C 0 0 0 0 0 0 0.8300 0.5700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (2225) ST054763 > (2225) C16H12ClNOS > (2225) 301.796112060547 > (2225) > (2225) 28 > (2225) A > (2225) 10 > (2225) MyriaScreenII > (2225) http://myriascreen.com/ > (2225) c1(sc2ccccc2c1Cl)C(NCc1ccccc1)=O > (2225) (3-chlorobenzo[b]thiophen-2-yl)-N-benzylcarboxamide > (2225) 2 > (2225) 4 > (2225) 2 > (2225) -4.789635181427 > (2225) 4.88776397705078 > (2225) 1 > (2225) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 3.2200 0.0000 0.0000 C 0 0 0 0 0 0 3.6800 0.7900 0.0000 C 0 0 0 0 0 0 3.2400 1.5800 0.0000 C 0 0 0 0 0 0 -0.4400 1.5800 0.0000 N 0 0 0 0 0 0 -0.8900 0.8100 0.0000 C 0 0 0 0 0 0 -0.4400 0.0300 0.0000 O 0 0 0 0 0 0 -1.8300 0.8100 0.0000 C 0 0 0 0 0 0 -2.2700 0.0100 0.0000 O 0 0 0 0 0 0 -3.1800 0.0000 0.0000 C 0 0 0 0 0 0 -3.6700 -0.7800 0.0000 C 0 0 0 0 0 0 -4.5800 -0.7800 0.0000 C 0 0 0 0 0 0 -5.0400 0.0200 0.0000 C 0 0 0 0 0 0 -4.5600 0.8200 0.0000 C 0 0 0 0 0 0 -3.6500 0.8100 0.0000 C 0 0 0 0 0 0 -5.0700 -1.5500 0.0000 C 0 0 0 0 0 0 -4.6200 -2.3700 0.0000 C 0 0 0 0 0 0 -3.7100 -2.3600 0.0000 C 0 0 0 0 0 0 -3.2300 -1.5800 0.0000 C 0 0 0 0 0 0 3.6800 2.3700 0.0000 C 0 0 0 0 0 0 4.6100 2.3700 0.0000 C 0 0 0 0 0 0 5.0700 1.5800 0.0000 C 0 0 0 0 0 0 4.6100 0.7900 0.0000 C 0 0 0 0 0 0 2.2800 0.0000 0.0000 N 0 0 0 0 0 0 1.8400 -0.7900 0.0000 C 0 0 0 0 0 0 2.2800 -1.5800 0.0000 C 0 0 0 0 0 0 1.8400 -2.3700 0.0000 C 0 0 0 0 0 0 0.9200 -2.3700 0.0000 C 0 0 0 0 0 0 0.4700 -1.5800 0.0000 C 0 0 0 0 0 0 0.9200 -0.7900 0.0000 C 0 0 0 0 0 0 3.6800 -0.7900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 30 2 0 2 3 1 0 2 22 2 0 3 4 1 0 3 19 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 18 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 1 0 24 25 1 0 24 29 2 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 M END > (2226) ST054802 > (2226) C25H20N2O3 > (2226) 396.445465087891 > (2226) > (2226) 28 > (2226) B > (2226) 10 > (2226) MyriaScreenII > (2226) http://myriascreen.com/ > (2226) C(c1c(NC(=O)COc2c3c(cccc3)ccc2)cccc1)(Nc1ccccc1)=O > (2226) 2-naphthyloxy-N-[2-(N-phenylcarbamoyl)phenyl]acetamide > (2226) 5 > (2226) 4 > (2226) 4 > (2226) -5.38883304595947 > (2226) 5.39965581893921 > (2226) 3 > (2226) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.2400 0.8600 0.0000 C 0 0 0 0 0 0 -0.3200 0.0200 0.0000 S 0 0 0 0 0 0 -1.2600 0.3400 0.0000 C 0 0 0 0 0 0 -1.2600 1.3500 0.0000 C 0 0 0 0 0 0 -0.3200 1.6400 0.0000 C 0 0 0 0 0 0 0.0000 2.6000 0.0000 Cl 0 0 0 0 0 0 -2.1500 1.8500 0.0000 C 0 0 0 0 0 0 -3.0100 1.3200 0.0000 C 0 0 0 0 0 0 -3.0100 0.3400 0.0000 C 0 0 0 0 0 0 -2.1500 -0.1500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.1300 0.0000 O 0 0 0 0 0 0 -4.7600 0.3900 0.0000 C 0 0 0 0 0 0 1.2300 0.8600 0.0000 C 0 0 0 0 0 0 1.7600 0.0000 0.0000 N 0 0 0 0 0 0 2.7600 0.0000 0.0000 C 0 0 0 0 0 0 3.2600 -0.8500 0.0000 C 0 0 0 0 0 0 2.7300 -1.7300 0.0000 C 0 0 0 0 0 0 1.7200 -1.7000 0.0000 O 0 0 0 0 0 0 3.2400 -2.6000 0.0000 N 0 0 0 0 0 0 4.2500 -0.8500 0.0000 C 0 0 0 0 0 0 4.7600 0.0000 0.0000 C 0 0 0 0 0 0 4.2500 0.8700 0.0000 C 0 0 0 0 0 0 3.2600 0.8700 0.0000 C 0 0 0 0 0 0 1.7200 1.7200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 13 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 13 24 2 0 14 15 1 0 15 16 1 0 15 23 2 0 16 17 1 0 16 20 2 0 17 18 2 0 17 19 1 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (2227) ST054827 > (2227) C17H13ClN2O3S > (2227) 360.820587158203 > (2227) > (2227) 28 > (2227) C > (2227) 10 > (2227) MyriaScreenII > (2227) http://myriascreen.com/ > (2227) c1(sc2cc(OC)ccc2c1Cl)C(Nc1c(C(=O)N)cccc1)=O > (2227) 2-[(3-chloro-6-methoxybenzo[b]thiophen-2-yl)carbonylamino]benzamide > (2227) 5 > (2227) 4 > (2227) 3 > (2227) -4.29649925231934 > (2227) 3.28485751152039 > (2227) 3 > (2227) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.2400 0.4200 0.0000 C 0 0 0 0 0 0 -0.7400 1.2800 0.0000 O 0 0 0 0 0 0 -1.7500 1.2800 0.0000 C 0 0 0 0 0 0 -2.2500 2.1700 0.0000 C 0 0 0 0 0 0 -3.2400 2.1700 0.0000 C 0 0 0 0 0 0 -3.7600 1.3300 0.0000 C 0 0 0 0 0 0 -3.2900 0.4700 0.0000 C 0 0 0 0 0 0 -2.2700 0.4500 0.0000 C 0 0 0 0 0 0 -4.7800 1.3300 0.0000 C 0 0 0 0 0 0 -5.2900 0.4900 0.0000 C 0 0 0 0 0 0 -0.7300 -0.4400 0.0000 O 0 0 0 0 0 0 0.7600 0.4200 0.0000 C 0 0 0 0 0 0 1.2600 -0.4300 0.0000 O 0 0 0 0 0 0 2.2700 -0.4200 0.0000 C 0 0 0 0 0 0 2.7700 -1.2900 0.0000 C 0 0 0 0 0 0 3.7800 -1.2900 0.0000 C 0 0 0 0 0 0 4.2800 -0.4200 0.0000 C 0 0 0 0 0 0 3.7800 0.4400 0.0000 C 0 0 0 0 0 0 2.7700 0.4400 0.0000 C 0 0 0 0 0 0 5.2900 -0.4200 0.0000 Br 0 0 0 0 0 0 2.2700 -2.1700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 21 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (2228) ST054869 > (2228) C17H17BrO3 > (2228) 349.224182128906 > (2228) > (2228) 28 > (2228) D > (2228) 10 > (2228) MyriaScreenII > (2228) http://myriascreen.com/ > (2228) C(Oc1ccc(cc1)CC)(=O)COc1c(cc(cc1)Br)C > (2228) 4-ethylphenyl 2-(4-bromo-2-methylphenoxy)acetate > (2228) 3 > (2228) 3 > (2228) 4 > (2228) -5.22182035446167 > (2228) 6.12371683120728 > (2228) 3 > (2228) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -0.2000 -0.0100 0.0000 C 0 0 0 0 0 0 -0.7000 0.8900 0.0000 C 0 0 0 0 0 0 -1.6800 0.6300 0.0000 C 0 0 0 0 0 0 -1.7900 -0.3400 0.0000 C 0 0 0 0 0 0 -0.8900 -0.7600 0.0000 S 0 0 0 0 0 0 -2.6800 -0.8500 0.0000 C 0 0 0 0 0 0 -3.5400 -0.3600 0.0000 C 0 0 0 0 0 0 -4.3700 -0.9100 0.0000 C 0 0 0 0 0 0 -5.2800 -0.4200 0.0000 C 0 0 0 0 0 0 -5.2800 0.5900 0.0000 C 0 0 0 0 0 0 -4.4400 1.0900 0.0000 C 0 0 0 0 0 0 -3.5500 0.6100 0.0000 C 0 0 0 0 0 0 -2.4300 1.3100 0.0000 C 0 0 0 0 0 0 -0.3300 1.8100 0.0000 C 0 0 0 0 0 0 -0.9300 2.6000 0.0000 O 0 0 0 0 0 0 0.6900 1.9300 0.0000 N 0 0 0 0 0 0 0.8000 -0.0100 0.0000 N 0 0 0 0 0 0 1.3100 -0.8800 0.0000 C 0 0 0 0 0 0 2.3000 -0.8800 0.0000 C 0 0 0 0 0 0 2.8100 -1.7400 0.0000 C 0 0 0 0 0 0 3.8000 -1.7400 0.0000 C 0 0 0 0 0 0 4.3000 -0.8500 0.0000 C 0 0 0 0 0 0 3.7600 -0.0400 0.0000 C 0 0 0 0 0 0 2.7700 -0.0300 0.0000 C 0 0 0 0 0 0 5.2800 -0.8500 0.0000 Cl 0 0 0 0 0 0 2.3200 -2.6000 0.0000 Cl 0 0 0 0 0 0 0.8000 -1.7600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 3 13 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 2 0 14 16 1 0 17 18 1 0 18 19 1 0 18 27 2 0 19 20 2 0 19 24 1 0 20 21 1 0 20 26 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 M END > (2229) ST055017 > (2229) C20H16Cl2N2O2S > (2229) 419.330718994141 > (2229) > (2229) 28 > (2229) E > (2229) 10 > (2229) MyriaScreenII > (2229) http://myriascreen.com/ > (2229) c1(c(c(C)c(s1)Cc1ccccc1)C(=O)N)NC(c1c(cc(cc1)Cl)Cl)=O > (2229) 2-[(2,4-dichlorophenyl)carbonylamino]-4-methyl-5-benzylthiophene-3-carboxamide > (2229) 4 > (2229) 4 > (2229) 3 > (2229) -5.1797080039978 > (2229) 5.35848093032837 > (2229) 2 > (2229) 3 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 0.0800 -1.4400 0.0000 C 0 0 0 0 0 0 0.0800 -0.4400 0.0000 C 0 0 0 0 0 0 0.9400 0.0600 0.0000 C 0 0 0 0 0 0 1.8100 -0.4400 0.0000 C 0 0 0 0 0 0 1.8100 -1.4400 0.0000 C 0 0 0 0 0 0 0.9400 -1.9400 0.0000 O 0 0 0 0 0 0 2.6800 -1.9400 0.0000 N 0 0 0 0 0 0 2.6800 0.0700 0.0000 C 0 0 0 0 0 0 3.5500 0.5800 0.0000 N 0 0 0 0 0 0 0.9400 1.0600 0.0000 C 0 0 0 0 0 0 1.8100 1.5600 0.0000 C 0 0 0 0 0 0 1.8100 2.5600 0.0000 C 0 0 0 0 0 0 0.9400 3.0600 0.0000 C 0 0 0 0 0 0 0.9400 4.0600 0.0000 C 0 0 0 0 0 0 0.0700 4.5600 0.0000 O 0 0 0 0 0 0 1.8000 4.5600 0.0000 O 0 0 0 0 0 0 2.6700 4.0600 0.0000 C 0 0 0 0 0 0 0.0800 2.5600 0.0000 C 0 0 0 0 0 0 0.0800 1.5600 0.0000 C 0 0 0 0 0 0 -0.8700 -0.1400 0.0000 C 0 0 0 0 0 0 -1.4600 -0.9400 0.0000 N 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 N 0 0 0 0 0 0 -1.2200 -2.6800 0.0000 C 0 0 0 0 0 0 -2.2100 -2.8500 0.0000 C 0 0 0 0 0 0 -2.5500 -3.7800 0.0000 C 0 0 0 0 0 0 -3.5500 -3.9300 0.0000 Cl 0 0 0 0 0 0 -1.9200 -4.5600 0.0000 C 0 0 0 0 0 0 -0.9400 -4.3900 0.0000 C 0 0 0 0 0 0 -0.5900 -3.4500 0.0000 C 0 0 0 0 0 0 -1.1800 0.8200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 2 0 10 19 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 18 1 0 14 15 2 0 14 16 1 0 16 17 1 0 18 19 2 0 20 21 2 0 20 30 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 29 1 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 28 29 2 0 M END > (2230) ST055187 > (2230) C22H17ClN4O3 > (2230) 420.854827880859 > (2230) > (2230) 28 > (2230) F > (2230) 10 > (2230) MyriaScreenII > (2230) http://myriascreen.com/ > (2230) c12c(C(c3ccc(C(=O)OC)cc3)C(=C(O2)N)C#N)c(C)nn1c1cc(Cl)ccc1 > (2230) methyl 4-[6-amino-1-(3-chlorophenyl)-5-cyano-3-methyl-4H-pyrano[3,2-d]pyrazol- 4-yl]benzoate > (2230) 7 > (2230) 4 > (2230) 1 > (2230) -5.20705699920654 > (2230) 4.82347106933594 > (2230) 3 > (2230) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 3.0000 -1.3700 0.0000 C 0 0 0 0 0 0 2.4700 -0.4800 0.0000 C 0 0 0 0 0 0 1.5100 -0.4800 0.0000 O 0 0 0 0 0 0 0.9800 0.3600 0.0000 C 0 0 0 0 0 0 0.0000 0.3800 0.0000 C 0 0 0 0 0 0 -0.5200 1.2300 0.0000 O 0 0 0 0 0 0 -1.5100 1.2300 0.0000 C 0 0 0 0 0 0 -2.0200 2.1100 0.0000 C 0 0 0 0 0 0 -3.0100 2.1100 0.0000 C 0 0 0 0 0 0 -3.5100 1.2300 0.0000 C 0 0 0 0 0 0 -4.5100 1.2300 0.0000 C 0 0 0 0 0 0 -4.5100 2.2500 0.0000 C 0 0 0 0 0 0 -4.5100 0.2300 0.0000 C 0 0 0 0 0 0 -5.5100 1.2300 0.0000 C 0 0 0 0 0 0 -3.0100 0.3700 0.0000 C 0 0 0 0 0 0 -2.0200 0.3700 0.0000 C 0 0 0 0 0 0 -0.5100 -0.5100 0.0000 O 0 0 0 0 0 0 2.9800 0.3500 0.0000 C 0 0 0 0 0 0 3.9800 0.3700 0.0000 C 0 0 0 0 0 0 4.5000 -0.5100 0.0000 C 0 0 0 0 0 0 4.0100 -1.3300 0.0000 C 0 0 0 0 0 0 5.5100 -0.5000 0.0000 C 0 0 0 0 0 0 2.5000 -2.2500 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 21 1 0 1 23 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 17 2 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 2 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 1 0 11 13 1 0 11 14 1 0 15 16 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 M END > (2231) ST055288 > (2231) C19H21BrO3 > (2231) 377.277954101563 > (2231) > (2231) 28 > (2231) G > (2231) 10 > (2231) MyriaScreenII > (2231) http://myriascreen.com/ > (2231) c1(c(OCC(Oc2ccc(C(C)(C)C)cc2)=O)ccc(c1)C)Br > (2231) 4-(tert-butyl)phenyl 2-(2-bromo-4-methylphenoxy)acetate > (2231) 3 > (2231) 3 > (2231) 4 > (2231) -5.66192960739136 > (2231) 7.04451656341553 > (2231) 3 > (2231) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.0000 -0.8600 0.0000 C 0 0 0 0 0 0 -2.5100 0.0000 0.0000 C 0 0 0 0 0 0 -3.5000 -0.0200 0.0000 C 0 0 0 0 0 0 -4.0200 -0.8800 0.0000 C 0 0 0 0 0 0 -3.5000 -1.7400 0.0000 C 0 0 0 0 0 0 -2.5100 -1.7400 0.0000 C 0 0 0 0 0 0 -5.0100 -0.8800 0.0000 Br 0 0 0 0 0 0 -2.0000 0.8700 0.0000 Br 0 0 0 0 0 0 -1.0000 -0.8600 0.0000 O 0 0 0 0 0 0 -0.5100 0.0000 0.0000 C 0 0 0 0 0 0 -1.0000 0.8700 0.0000 O 0 0 0 0 0 0 0.4800 0.0100 0.0000 C 0 0 0 0 0 0 0.9900 0.8500 0.0000 O 0 0 0 0 0 0 2.0000 0.8500 0.0000 C 0 0 0 0 0 0 2.5000 1.7400 0.0000 C 0 0 0 0 0 0 3.5000 1.7400 0.0000 C 0 0 0 0 0 0 4.0100 0.8600 0.0000 C 0 0 0 0 0 0 3.5000 0.0000 0.0000 C 0 0 0 0 0 0 2.5000 0.0000 0.0000 C 0 0 0 0 0 0 5.0100 0.8400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (2232) ST055358 > (2232) C15H12Br2O3 > (2232) 400.066467285156 > (2232) > (2232) 28 > (2232) H > (2232) 10 > (2232) MyriaScreenII > (2232) http://myriascreen.com/ > (2232) c1(c(cc(cc1)Br)Br)OC(=O)COc1ccc(cc1)C > (2232) 2,4-dibromophenyl 2-(4-methylphenoxy)acetate > (2232) 3 > (2232) 4 > (2232) 4 > (2232) -5.09439516067505 > (2232) 5.88316011428833 > (2232) 3 > (2232) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 2.5900 0.2600 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 0.8600 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 -0.2600 0.0000 C 0 0 0 0 0 0 0.0000 -1.2600 0.0000 C 0 0 0 0 0 0 -0.8600 -1.7700 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2700 0.0000 C 0 0 0 0 0 0 -2.5900 -1.7800 0.0000 C 0 0 0 0 0 0 -3.4500 -1.2800 0.0000 C 0 0 0 0 0 0 -4.3200 -1.7800 0.0000 N 0 0 0 0 0 0 -5.1900 -1.2800 0.0000 C 0 0 0 0 0 0 -5.1900 -0.2800 0.0000 C 0 0 0 0 0 0 -4.3300 0.2200 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2700 0.0000 C 0 0 0 0 0 0 -1.7400 -0.2800 0.0000 C 0 0 0 0 0 0 -0.8800 0.2300 0.0000 C 0 0 0 0 0 0 1.7400 -1.2500 0.0000 O 0 0 0 0 0 0 2.5700 1.2500 0.0000 C 0 0 0 0 0 0 3.4300 1.7700 0.0000 C 0 0 0 0 0 0 4.3100 1.2700 0.0000 C 0 0 0 0 0 0 4.3200 0.2700 0.0000 C 0 0 0 0 0 0 3.4600 -0.2400 0.0000 C 0 0 0 0 0 0 5.1900 -0.2200 0.0000 F 0 0 0 0 0 0 5.1700 1.7800 0.0000 F 0 0 0 0 0 0 1.7000 1.7400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 22 2 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 15 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 2 0 18 19 2 0 18 25 1 0 19 20 1 0 20 21 2 0 20 24 1 0 21 22 1 0 21 23 1 0 M END > (2233) ST055895 > (2233) C19H13ClF2N2O > (2233) 358.774597167969 > (2233) > (2233) 28 > (2233) A > (2233) 11 > (2233) MyriaScreenII > (2233) http://myriascreen.com/ > (2233) c1(C(Nc2ccc(Cc3ncccc3)cc2)=O)c(cc(c(c1)F)F)Cl > (2233) (2-chloro-4,5-difluorophenyl)-N-[4-(2-pyridylmethyl)phenyl]carboxamide > (2233) 3 > (2233) 4 > (2233) 2 > (2233) -4.79076480865479 > (2233) 4.54916334152222 > (2233) 1 > (2233) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -2.2400 -0.6000 0.0000 C 0 0 0 0 0 0 -1.3600 -1.0900 0.0000 N 0 0 0 0 0 0 -0.5000 -0.6000 0.0000 C 0 0 0 0 0 0 -0.5000 0.4000 0.0000 C 0 0 0 0 0 0 -1.3600 0.9100 0.0000 C 0 0 0 0 0 0 -2.2300 0.4000 0.0000 N 0 0 0 0 0 0 -1.3600 1.9100 0.0000 C 0 0 0 0 0 0 0.3700 0.9100 0.0000 C 0 0 0 0 0 0 0.3700 1.9100 0.0000 N 0 0 0 0 0 0 1.2400 2.4000 0.0000 C 0 0 0 0 0 0 1.2500 3.4100 0.0000 C 0 0 0 0 0 0 2.1100 3.9000 0.0000 C 0 0 0 0 0 0 2.9800 3.4000 0.0000 C 0 0 0 0 0 0 2.9700 2.4000 0.0000 C 0 0 0 0 0 0 2.1000 1.9100 0.0000 C 0 0 0 0 0 0 1.2400 0.4000 0.0000 O 0 0 0 0 0 0 0.3700 -1.1000 0.0000 C 0 0 0 0 0 0 0.3700 -2.1000 0.0000 C 0 0 0 0 0 0 1.2300 -2.6000 0.0000 C 0 0 0 0 0 0 2.1000 -2.0900 0.0000 C 0 0 0 0 0 0 2.0900 -1.0900 0.0000 C 0 0 0 0 0 0 1.2300 -0.6000 0.0000 C 0 0 0 0 0 0 2.9700 -2.5900 0.0000 Cl 0 0 0 0 0 0 -1.5600 -2.0700 0.0000 C 0 0 0 0 0 0 -2.5600 -2.1800 0.0000 C 0 0 0 0 0 0 -2.9800 -1.2700 0.0000 N 0 0 0 0 0 0 -2.9500 -3.1000 0.0000 C 0 0 0 0 0 0 -2.3600 -3.9000 0.0000 C 0 0 0 0 0 0 -1.3600 -3.7900 0.0000 C 0 0 0 0 0 0 -0.9700 -2.8700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 26 2 0 2 3 1 0 2 24 1 0 3 4 1 0 3 17 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 24 25 2 0 24 30 1 0 25 26 1 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (2234) ST055900 > (2234) C24H19ClN4O > (2234) 414.893920898438 > (2234) > (2234) 28 > (2234) B > (2234) 11 > (2234) MyriaScreenII > (2234) http://myriascreen.com/ > (2234) c12n(c3ccccc3n2)C(c2ccc(cc2)Cl)C(C(Nc2ccccc2)=O)=C(C)N1 > (2234) [4-(4-chlorophenyl)-2-methyl(1,4,5-trihydropyrimidino[1,2-a]benzimidazol-3-yl) ]-N-benzamide > (2234) 5 > (2234) 3 > (2234) 1 > (2234) -5.69142961502075 > (2234) 6.16738319396973 > (2234) 1 > (2234) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -0.2900 -1.0700 0.0000 N 0 0 0 0 0 0 0.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.2900 0.5600 0.0000 C 0 0 0 0 0 0 -1.2500 0.2400 0.0000 C 0 0 0 0 0 0 -1.2400 -0.7700 0.0000 C 0 0 0 0 0 0 -2.1200 -1.2700 0.0000 C 0 0 0 0 0 0 -2.9800 -0.7700 0.0000 C 0 0 0 0 0 0 -2.9800 0.2400 0.0000 C 0 0 0 0 0 0 -2.1200 0.7400 0.0000 C 0 0 0 0 0 0 -3.8400 0.7400 0.0000 O 0 0 0 0 0 0 -3.8400 1.7300 0.0000 C 0 0 0 0 0 0 0.0100 1.5100 0.0000 C 0 0 0 0 0 0 0.9800 1.7200 0.0000 C 0 0 0 0 0 0 1.6600 0.9900 0.0000 O 0 0 0 0 0 0 1.2800 2.6700 0.0000 N 0 0 0 0 0 0 2.2600 2.8900 0.0000 C 0 0 0 0 0 0 2.5700 3.8400 0.0000 C 0 0 0 0 0 0 3.5400 4.0500 0.0000 O 0 0 0 0 0 0 3.8400 5.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0300 -2.0200 0.0000 C 0 0 0 0 0 0 -0.6400 -2.7600 0.0000 C 0 0 0 0 0 0 -1.6100 -2.5600 0.0000 C 0 0 0 0 0 0 -2.2700 -3.3000 0.0000 C 0 0 0 0 0 0 -1.9600 -4.2500 0.0000 C 0 0 0 0 0 0 -0.9700 -4.4500 0.0000 C 0 0 0 0 0 0 -0.3200 -3.7100 0.0000 C 0 0 0 0 0 0 -2.6200 -5.0000 0.0000 Cl 0 0 0 0 0 0 1.0100 -2.2200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 2 20 1 0 3 4 1 0 3 12 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 21 22 1 0 21 29 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 28 1 0 26 27 2 0 M END > (2235) ST055909 > (2235) C22H23ClN2O4 > (2235) 414.888397216797 > (2235) > (2235) 28 > (2235) C > (2235) 11 > (2235) MyriaScreenII > (2235) http://myriascreen.com/ > (2235) n1(c(c(CC(=O)NCCOC)c2c1ccc(OC)c2)C)C(c1ccc(cc1)Cl)=O > (2235) 2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-methoxyethy l)acetamide > (2235) 6 > (2235) 4 > (2235) 6 > (2235) -5.17748498916626 > (2235) 4.29685592651367 > (2235) 4 > (2235) 1 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 0.1400 -0.4800 0.0000 N 0 0 0 0 0 0 1.1000 -0.1600 0.0000 N 0 0 0 0 0 0 1.1000 0.8400 0.0000 C 0 0 0 0 0 0 0.1400 1.1500 0.0000 C 0 0 0 0 0 0 -0.4400 0.3400 0.0000 C 0 0 0 0 0 0 -1.4300 0.3500 0.0000 C 0 0 0 0 0 0 -1.9000 1.2200 0.0000 N 0 0 0 0 0 0 1.9000 1.4300 0.0000 C 0 0 0 0 0 0 -0.1800 -1.4300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 1 0 M END > (2236) ST056219 > (2236) C6H11N3 > (2236) 125.173561096191 > (2236) > (2236) 28 > (2236) D > (2236) 11 > (2236) MyriaScreenII > (2236) http://myriascreen.com/ > (2236) n1(nc(C)cc1CN)C > (2236) (1,3-dimethylpyrazol-5-yl)methylamine > (2236) 3 > (2236) 4 > (2236) 1 > (2236) -2.6387996673584 > (2236) 0.628411650657654 > (2236) 0 > (2236) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -2.6000 -3.0700 0.0000 N 0 0 0 0 0 0 -3.6400 -3.2000 0.0000 N 0 0 0 0 0 0 -3.8000 -4.2000 0.0000 C 0 0 0 0 0 0 -2.9100 -4.6600 0.0000 C 0 0 0 0 0 0 -2.1700 -3.9800 0.0000 C 0 0 0 0 0 0 -1.1900 -4.1700 0.0000 C 0 0 0 0 0 0 -2.8000 -5.6800 0.0000 Cl 0 0 0 0 0 0 -4.7400 -4.6400 0.0000 C 0 0 0 0 0 0 -1.9900 -2.2300 0.0000 C 0 0 0 0 0 0 -2.3900 -1.3200 0.0000 C 0 0 0 0 0 0 -1.8000 -0.4800 0.0000 C 0 0 0 0 0 0 -2.2100 0.4600 0.0000 C 0 0 0 0 0 0 -1.5800 1.3200 0.0000 C 0 0 0 0 0 0 -1.9700 2.1900 0.0000 O 0 0 0 0 0 0 -0.5900 1.3200 0.0000 N 0 0 0 0 0 0 -0.0800 2.1500 0.0000 C 0 0 0 0 0 0 0.9100 2.1300 0.0000 C 0 0 0 0 0 0 1.4100 2.9700 0.0000 C 0 0 0 0 0 0 2.3700 3.1500 0.0000 S 0 0 0 0 0 0 2.5000 4.1300 0.0000 C 0 0 0 0 0 0 1.6100 4.5500 0.0000 C 0 0 0 0 0 0 0.9300 3.8400 0.0000 C 0 0 0 0 0 0 -0.0300 3.8600 0.0000 C 0 0 0 0 0 0 -0.5600 3.0300 0.0000 C 0 0 0 0 0 0 1.4200 5.5100 0.0000 Cl 0 0 0 0 0 0 3.3500 4.6000 0.0000 C 0 0 0 0 0 0 3.3800 5.5900 0.0000 O 0 0 0 0 0 0 4.1600 4.0600 0.0000 O 0 0 0 0 0 0 5.0200 4.5300 0.0000 C 0 0 0 0 0 0 -3.2000 0.5800 0.0000 C 0 0 0 0 0 0 -3.8200 -0.2600 0.0000 C 0 0 0 0 0 0 -3.4100 -1.2000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 7 1 0 5 6 1 0 9 10 1 0 10 11 2 0 10 32 1 0 11 12 1 0 12 13 1 0 12 30 2 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 16 24 1 0 17 18 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 20 26 1 0 21 22 1 0 21 25 1 0 22 23 1 0 23 24 2 0 26 27 2 0 26 28 1 0 28 29 1 0 30 31 1 0 31 32 2 0 M END > (2237) ST056430 > (2237) C23H19Cl2N3O3S > (2237) 488.393676757813 > (2237) > (2237) 28 > (2237) E > (2237) 11 > (2237) MyriaScreenII > (2237) http://myriascreen.com/ > (2237) n1(nc(C)c(c1C)Cl)Cc1cc(C(=O)Nc2cc3sc(c(c3cc2)Cl)C(=O)OC)ccc1 > (2237) methyl 3-chloro-6-({3-[(4-chloro-3,5-dimethylpyrazolyl)methyl]phenyl}carbonyla mino)benzo[b]thiophene-2-carboxylate > (2237) 6 > (2237) 3 > (2237) 5 > (2237) -6.24566507339478 > (2237) 7.28122043609619 > (2237) 3 > (2237) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -1.3000 -3.0700 0.0000 N 0 0 0 0 0 0 -2.3200 -3.2000 0.0000 N 0 0 0 0 0 0 -2.4800 -4.1900 0.0000 C 0 0 0 0 0 0 -1.6100 -4.6400 0.0000 C 0 0 0 0 0 0 -0.8800 -3.9700 0.0000 C 0 0 0 0 0 0 0.0900 -4.1600 0.0000 C 0 0 0 0 0 0 -1.5000 -5.6400 0.0000 Cl 0 0 0 0 0 0 -3.4100 -4.6200 0.0000 C 0 0 0 0 0 0 -0.7000 -2.2400 0.0000 C 0 0 0 0 0 0 -1.1000 -1.3500 0.0000 C 0 0 0 0 0 0 -0.5100 -0.5100 0.0000 C 0 0 0 0 0 0 -0.9200 0.4100 0.0000 C 0 0 0 0 0 0 -0.2900 1.2600 0.0000 C 0 0 0 0 0 0 -0.6800 2.1200 0.0000 O 0 0 0 0 0 0 0.6900 1.2600 0.0000 N 0 0 0 0 0 0 1.1900 2.1200 0.0000 C 0 0 0 0 0 0 0.6900 2.9800 0.0000 C 0 0 0 0 0 0 1.2000 3.8400 0.0000 C 0 0 0 0 0 0 2.1900 3.8400 0.0000 C 0 0 0 0 0 0 2.6900 4.6900 0.0000 C 0 0 0 0 0 0 2.2000 5.5600 0.0000 O 0 0 0 0 0 0 3.6900 4.6900 0.0000 C 0 0 0 0 0 0 2.6800 2.9700 0.0000 C 0 0 0 0 0 0 2.1700 2.1000 0.0000 C 0 0 0 0 0 0 -1.8900 0.5300 0.0000 C 0 0 0 0 0 0 -2.5000 -0.3000 0.0000 C 0 0 0 0 0 0 -2.1000 -1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 7 1 0 5 6 1 0 9 10 1 0 10 11 2 0 10 27 1 0 11 12 1 0 12 13 1 0 12 25 2 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 16 24 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 23 1 0 20 21 2 0 20 22 1 0 23 24 2 0 25 26 1 0 26 27 2 0 M END > (2238) ST056442 > (2238) C21H20ClN3O2 > (2238) 381.861511230469 > (2238) > (2238) 28 > (2238) F > (2238) 11 > (2238) MyriaScreenII > (2238) http://myriascreen.com/ > (2238) n1(nc(C)c(c1C)Cl)Cc1cc(C(=O)Nc2ccc(C(=O)C)cc2)ccc1 > (2238) N-(4-acetylphenyl){3-[(4-chloro-3,5-dimethylpyrazolyl)methyl]phenyl}carboxamid e > (2238) 5 > (2238) 4 > (2238) 3 > (2238) -5.2851357460022 > (2238) 5.38347148895264 > (2238) 2 > (2238) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.7800 -2.2400 0.0000 N 0 0 0 0 0 0 -1.8000 -2.3700 0.0000 N 0 0 0 0 0 0 -1.9500 -3.3600 0.0000 C 0 0 0 0 0 0 -1.0800 -3.8100 0.0000 C 0 0 0 0 0 0 -0.3600 -3.1300 0.0000 C 0 0 0 0 0 0 0.6100 -3.3200 0.0000 C 0 0 0 0 0 0 -0.9800 -4.8100 0.0000 Cl 0 0 0 0 0 0 -2.8800 -3.7900 0.0000 C 0 0 0 0 0 0 -0.1800 -1.4100 0.0000 C 0 0 0 0 0 0 -0.5700 -0.5200 0.0000 C 0 0 0 0 0 0 0.0100 0.3100 0.0000 C 0 0 0 0 0 0 -0.3900 1.2400 0.0000 C 0 0 0 0 0 0 0.2300 2.0900 0.0000 C 0 0 0 0 0 0 -0.1500 2.9400 0.0000 O 0 0 0 0 0 0 1.2100 2.0900 0.0000 N 0 0 0 0 0 0 1.6800 2.9700 0.0000 C 0 0 0 0 0 0 2.6800 3.0000 0.0000 C 0 0 0 0 0 0 3.1500 3.8800 0.0000 C 0 0 0 0 0 0 2.6200 4.7200 0.0000 C 0 0 0 0 0 0 1.6300 4.7000 0.0000 C 0 0 0 0 0 0 1.1600 3.8200 0.0000 C 0 0 0 0 0 0 -1.3700 1.3600 0.0000 C 0 0 0 0 0 0 -1.9700 0.5300 0.0000 C 0 0 0 0 0 0 -1.5700 -0.3900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 7 1 0 5 6 1 0 9 10 1 0 10 11 2 0 10 24 1 0 11 12 1 0 12 13 1 0 12 22 2 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 1 0 23 24 2 0 M END > (2239) ST056448 > (2239) C19H18ClN3O > (2239) 339.824249267578 > (2239) > (2239) 28 > (2239) G > (2239) 11 > (2239) MyriaScreenII > (2239) http://myriascreen.com/ > (2239) n1(nc(C)c(c1C)Cl)Cc1cc(C(=O)Nc2ccccc2)ccc1 > (2239) {3-[(4-chloro-3,5-dimethylpyrazolyl)methyl]phenyl}-N-benzamide > (2239) 4 > (2239) 4 > (2239) 3 > (2239) -5.2050838470459 > (2239) 5.74623584747314 > (2239) 1 > (2239) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -1.1400 0.3000 0.0000 C 0 0 0 0 0 0 -1.3500 1.2700 0.0000 C 0 0 0 0 0 0 -0.4800 1.7700 0.0000 C 0 0 0 0 0 0 0.2700 1.1000 0.0000 S 0 0 0 0 0 0 -0.1400 0.1900 0.0000 C 0 0 0 0 0 0 0.3700 -0.6800 0.0000 N 0 0 0 0 0 0 1.3800 -0.6800 0.0000 C 0 0 0 0 0 0 1.8700 -1.5500 0.0000 C 0 0 0 0 0 0 1.3800 -2.4200 0.0000 C 0 0 0 0 0 0 1.8700 -3.2900 0.0000 C 0 0 0 0 0 0 2.8500 -3.2900 0.0000 C 0 0 0 0 0 0 3.3600 -2.4300 0.0000 C 0 0 0 0 0 0 2.8700 -1.5600 0.0000 C 0 0 0 0 0 0 3.3600 -0.7000 0.0000 C 0 0 0 0 0 0 2.8700 0.1700 0.0000 O 0 0 0 0 0 0 4.3800 -0.7100 0.0000 O 0 0 0 0 0 0 1.8800 0.1900 0.0000 O 0 0 0 0 0 0 -2.2500 1.7100 0.0000 C 0 0 0 0 0 0 -2.3100 2.7200 0.0000 C 0 0 0 0 0 0 -3.1900 3.1800 0.0000 C 0 0 0 0 0 0 -4.0300 2.6200 0.0000 C 0 0 0 0 0 0 -3.9700 1.6100 0.0000 C 0 0 0 0 0 0 -3.0700 1.1800 0.0000 C 0 0 0 0 0 0 -1.4700 3.2900 0.0000 Cl 0 0 0 0 0 0 -1.7700 -0.4600 0.0000 C 0 0 0 0 0 0 -2.7600 -0.2600 0.0000 O 0 0 0 0 0 0 -3.4200 -1.0200 0.0000 C 0 0 0 0 0 0 -4.3800 -0.8300 0.0000 C 0 0 0 0 0 0 -1.4700 -1.3900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 25 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 17 2 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 18 19 1 0 18 23 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 25 26 1 0 25 29 2 0 26 27 1 0 27 28 1 0 M END > (2240) ST056494 > (2240) C21H22ClNO5S > (2240) 435.928131103516 > (2240) > (2240) 28 > (2240) H > (2240) 11 > (2240) MyriaScreenII > (2240) http://myriascreen.com/ > (2240) c1(c(csc1NC(C1C(C(=O)O)CCCC1)=O)c1c(Cl)cccc1)C(=O)OCC > (2240) 2-{N-[4-(2-chlorophenyl)-3-(ethoxycarbonyl)-2-thienyl]carbamoyl}cyclohexanecar boxylic acid > (2240) 6 > (2240) 3 > (2240) 7 > (2240) -5.55128622055054 > (2240) 6.29071712493896 > (2240) 5 > (2240) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.7900 0.0000 0.0000 S 0 0 0 0 0 0 -3.5900 0.4600 0.0000 C 0 0 0 0 0 0 -3.5900 1.3800 0.0000 C 0 0 0 0 0 0 -1.9900 1.3800 0.0000 N 0 0 0 0 0 0 -2.0000 0.4600 0.0000 C 0 0 0 0 0 0 -1.2000 0.0000 0.0000 N 0 0 0 0 0 0 -0.4000 0.4600 0.0000 C 0 0 0 0 0 0 0.4000 0.0000 0.0000 C 0 0 0 0 0 0 1.1900 0.4600 0.0000 N 0 0 0 0 0 0 1.9900 0.0000 0.0000 C 0 0 0 0 0 0 1.9900 -0.9200 0.0000 C 0 0 0 0 0 0 2.7900 -1.3800 0.0000 C 0 0 0 0 0 0 3.5900 0.0000 0.0000 C 0 0 0 0 0 0 2.7900 0.4600 0.0000 C 0 0 0 0 0 0 0.3900 -0.9200 0.0000 O 0 0 0 0 0 0 -0.4000 1.3800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 8 15 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (2241) R420891 > (2241) C10H13N3O2S > (2241) 239.298233032227 > (2241) > (2241) 29 > (2241) A > (2241) 2 > (2241) MyriaScreenII > (2241) http://myriascreen.com/ > (2241) s1ccnc1NC(C(NC1CCCC1)=O)=O > (2241) N'-cyclopentyl-N-(1,3-thiazol-2-yl)ethane-1,2-diamide > (2241) 5 > (2241) 4 > (2241) 2 > (2241) -3.14597129821777 > (2241) 1.04837489128113 > (2241) 2 > (2241) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 N 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 O 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 O 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 O 0 0 0 0 0 0 0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 15 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (2242) R420921 > (2242) C15H17NO4 > (2242) 275.304321289063 > (2242) > (2242) 29 > (2242) B > (2242) 2 > (2242) MyriaScreenII > (2242) http://myriascreen.com/ > (2242) c12c([nH]c(c(c1O)CC(OCC(C)C)=O)=O)cccc2 > (2242) 2-methylpropyl 2-(4-hydroxy-2-oxo-3-hydroquinolyl)acetate > (2242) 5 > (2242) 4 > (2242) 6 > (2242) -3.97035646438599 > (2242) 3.00101351737976 > (2242) 4 > (2242) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.0900 0.1100 0.0000 S 0 0 0 0 0 0 -3.9200 0.5900 0.0000 C 0 0 0 0 0 0 -3.9200 1.5500 0.0000 C 0 0 0 0 0 0 -2.2500 1.5500 0.0000 N 0 0 0 0 0 0 -2.2600 0.5900 0.0000 C 0 0 0 0 0 0 -1.4200 0.1100 0.0000 N 0 0 0 0 0 0 -0.5900 0.5900 0.0000 C 0 0 0 0 0 0 0.2400 0.1100 0.0000 C 0 0 0 0 0 0 1.0800 0.5900 0.0000 N 0 0 0 0 0 0 1.9100 0.1100 0.0000 C 0 0 0 0 0 0 2.7500 0.5800 0.0000 C 0 0 0 0 0 0 3.6400 0.2300 0.0000 C 0 0 0 0 0 0 3.9200 -0.6900 0.0000 C 0 0 0 0 0 0 3.3700 -1.4900 0.0000 C 0 0 0 0 0 0 2.4100 -1.5500 0.0000 C 0 0 0 0 0 0 1.7600 -0.8400 0.0000 C 0 0 0 0 0 0 0.2400 -0.8600 0.0000 O 0 0 0 0 0 0 -0.5900 1.5500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 18 2 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 10 16 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (2243) R420956 > (2243) C12H17N3O2S > (2243) 267.351989746094 > (2243) > (2243) 29 > (2243) C > (2243) 2 > (2243) MyriaScreenII > (2243) http://myriascreen.com/ > (2243) s1ccnc1NC(C(NC1CCCCCC1)=O)=O > (2243) N'-cycloheptyl-N-(1,3-thiazol-2-yl)ethane-1,2-diamide > (2243) 5 > (2243) 4 > (2243) 2 > (2243) -3.60933375358582 > (2243) 2.0438871383667 > (2243) 2 > (2243) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 O 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 4.7600 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 C 0 0 0 0 0 0 -4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.7600 0.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 15 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (2244) R421030 > (2244) C15H17NO4 > (2244) 275.304321289063 > (2244) > (2244) 29 > (2244) D > (2244) 2 > (2244) MyriaScreenII > (2244) http://myriascreen.com/ > (2244) c12c([nH]c(c(c1O)CC(OCCCC)=O)=O)cccc2 > (2244) butyl 2-(4-hydroxy-2-oxo-3-hydroquinolyl)acetate > (2244) 5 > (2244) 4 > (2244) 7 > (2244) -3.97040605545044 > (2244) 3.00106310844421 > (2244) 4 > (2244) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -3.3400 -0.4800 0.0000 S 0 0 0 0 0 0 -4.1800 0.0000 0.0000 C 0 0 0 0 0 0 -4.1800 0.9600 0.0000 N 0 0 0 0 0 0 -2.5100 0.9600 0.0000 N 0 0 0 0 0 0 -2.5100 0.0000 0.0000 C 0 0 0 0 0 0 -1.6800 -0.4800 0.0000 N 0 0 0 0 0 0 -0.8400 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.0000 0.0000 N 0 0 0 0 0 0 1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 2.5100 0.0000 0.0000 C 0 0 0 0 0 0 3.3400 -0.4800 0.0000 C 0 0 0 0 0 0 4.1800 0.0000 0.0000 N 0 0 0 0 0 0 5.0100 -0.4800 0.0000 C 0 0 0 0 0 0 5.0100 -1.4500 0.0000 C 0 0 0 0 0 0 4.1800 0.9600 0.0000 C 0 0 0 0 0 0 5.0100 1.4500 0.0000 C 0 0 0 0 0 0 0.0000 -1.4500 0.0000 O 0 0 0 0 0 0 -0.8400 0.9600 0.0000 O 0 0 0 0 0 0 -5.0100 -0.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 20 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 19 2 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 M END > (2245) R421057 > (2245) C12H21N5O2S > (2245) 299.397247314453 > (2245) > (2245) 29 > (2245) E > (2245) 2 > (2245) MyriaScreenII > (2245) http://myriascreen.com/ > (2245) s1c(nnc1NC(C(NCCCN(CC)CC)=O)=O)C > (2245) N'-[3-(diethylamino)propyl]-N-(5-methyl(1,3,4-thiadiazol-2-yl))ethane-1,2-diam ide > (2245) 7 > (2245) 4 > (2245) 6 > (2245) -3.2702202796936 > (2245) 0.299201965332031 > (2245) 2 > (2245) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 15 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 14 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (2246) R421146 > (2246) C15H18N2O3 > (2246) 274.319610595703 > (2246) > (2246) 29 > (2246) F > (2246) 2 > (2246) MyriaScreenII > (2246) http://myriascreen.com/ > (2246) c12c(n(c(c(c1O)C(NCC(C)C)=O)=O)C)cccc2 > (2246) (4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))-N-(2-methylpropyl)carboxamide > (2246) 5 > (2246) 4 > (2246) 4 > (2246) -4.12269496917725 > (2246) 3.233647108078 > (2246) 3 > (2246) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 N 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 O 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 4.3300 -1.5000 0.0000 O 0 0 0 0 0 0 5.2000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 -4.3300 -1.5000 0.0000 C 0 0 0 0 0 0 -5.2000 -1.0000 0.0000 C 0 0 0 0 0 0 -5.2000 0.0000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 20 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (2247) R421200 > (2247) C18H16N2O4 > (2247) 324.336120605469 > (2247) > (2247) 29 > (2247) G > (2247) 2 > (2247) MyriaScreenII > (2247) http://myriascreen.com/ > (2247) c12c([nH]c(c(c1O)CC(Nc1ccc(cc1)OC)=O)=O)cccc2 > (2247) 2-(4-hydroxy-2-oxo(3-hydroquinolyl))-N-(4-methoxyphenyl)acetamide > (2247) 6 > (2247) 4 > (2247) 3 > (2247) -4.03928089141846 > (2247) 2.77083873748779 > (2247) 4 > (2247) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1600 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 4.7600 0.4900 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 C 0 0 0 0 0 0 -4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.7600 0.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 15 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (2248) R421286 > (2248) C15H18N2O3 > (2248) 274.319610595703 > (2248) > (2248) 29 > (2248) H > (2248) 2 > (2248) MyriaScreenII > (2248) http://myriascreen.com/ > (2248) c12c([nH]c(c(c1O)CC(NCCCC)=O)=O)cccc2 > (2248) N-butyl-2-(4-hydroxy-2-oxo(3-hydroquinolyl))acetamide > (2248) 5 > (2248) 4 > (2248) 6 > (2248) -3.84028339385986 > (2248) 2.67242240905762 > (2248) 3 > (2248) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 4.7600 -1.5000 0.0000 F 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 C 0 0 0 0 0 0 -4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.7600 0.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 18 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (2249) R421642 > (2249) C17H13FN2O3 > (2249) 312.30029296875 > (2249) > (2249) 29 > (2249) A > (2249) 3 > (2249) MyriaScreenII > (2249) http://myriascreen.com/ > (2249) c12c([nH]c(c(c1O)CC(Nc1ccc(cc1)F)=O)=O)cccc2 > (2249) N-(4-fluorophenyl)-2-(4-hydroxy-2-oxo(3-hydroquinolyl))acetamide > (2249) 5 > (2249) 4 > (2249) 3 > (2249) -3.98201537132263 > (2249) 2.92707204818726 > (2249) 3 > (2249) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.1000 0.4900 0.0000 C 0 0 0 0 0 0 -2.1000 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 N 0 0 0 0 0 0 -1.2600 0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 1.9400 0.0000 O 0 0 0 0 0 0 0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 1.2600 -0.4900 0.0000 N 0 0 0 0 0 0 2.1000 -0.9700 0.0000 C 0 0 0 0 0 0 2.9400 -0.4800 0.0000 N 0 0 0 0 0 0 3.7800 -0.9700 0.0000 C 0 0 0 0 0 0 4.6200 -0.4800 0.0000 C 0 0 0 0 0 0 5.4600 -0.9700 0.0000 C 0 0 0 0 0 0 2.1000 -1.9400 0.0000 S 0 0 0 0 0 0 -2.9400 -0.9700 0.0000 S 0 0 0 0 0 0 -3.7800 -0.4900 0.0000 C 0 0 0 0 0 0 -3.7800 0.4900 0.0000 C 0 0 0 0 0 0 -4.6200 0.9700 0.0000 C 0 0 0 0 0 0 -5.4600 0.4900 0.0000 C 0 0 0 0 0 0 -5.4600 -0.4900 0.0000 C 0 0 0 0 0 0 -4.6200 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 1 0 12 13 1 0 13 14 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (2250) R421855 > (2250) C14H17N5OS2 > (2250) 335.454071044922 > (2250) > (2250) 29 > (2250) B > (2250) 3 > (2250) MyriaScreenII > (2250) http://myriascreen.com/ > (2250) c12c(nc([nH]c1=O)NNC(NCC=C)=S)sc1c2CCCC1 > (2250) 2-{2-[(prop-2-enylamino)thioxomethyl]hydrazino}-3,5,6,7,8-pentahydrobenzo[b]th iopheno[2,3-d]pyrimidin-4-one > (2250) 6 > (2250) 4 > (2250) 3 > (2250) -3.41868591308594 > (2250) 0.957847893238068 > (2250) 1 > (2250) 4 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 1.5000 0.0000 N 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 0.4300 3.0000 0.0000 C 0 0 0 0 0 0 2.1700 3.0000 0.0000 O 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 Cl 0 0 0 0 0 0 0.4300 -3.0000 0.0000 Cl 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 3.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 5 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (2251) R422037 > (2251) C15H11Cl2NO > (2251) 292.163879394531 > (2251) > (2251) 29 > (2251) C > (2251) 3 > (2251) MyriaScreenII > (2251) http://myriascreen.com/ > (2251) c12c(C(NC(C1)=O)c1ccc(cc1Cl)Cl)cccc2 > (2251) 1-(2,4-dichlorophenyl)-1,2,4-trihydroisoquinolin-3-one > (2251) 2 > (2251) 4 > (2251) 1 > (2251) -4.58436632156372 > (2251) 4.78237152099609 > (2251) 1 > (2251) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -1.6700 0.0000 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 -1.4400 0.0000 S 0 0 0 0 0 0 0.0000 -0.9600 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 1.6700 0.0000 0.0000 N 0 0 0 0 0 0 1.6700 -0.9600 0.0000 C 0 0 0 0 0 0 0.8300 -1.4400 0.0000 N 0 0 0 0 0 0 2.5000 -1.4400 0.0000 C 0 0 0 0 0 0 3.3400 -0.9600 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 N 0 0 0 0 0 0 0.8300 1.4400 0.0000 O 0 0 0 0 0 0 -2.5000 -1.4400 0.0000 C 0 0 0 0 0 0 -3.3400 -0.9600 0.0000 C 0 0 0 0 0 0 -3.3400 0.0000 0.0000 C 0 0 0 0 0 0 -2.5000 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 6 13 2 0 7 8 1 0 7 12 1 0 8 9 2 0 8 10 1 0 10 11 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (2252) R423270 > (2252) C12H15N3OS > (2252) 249.336715698242 > (2252) > (2252) 29 > (2252) D > (2252) 3 > (2252) MyriaScreenII > (2252) http://myriascreen.com/ > (2252) c12c(sc3c2c(n(c(n3)CC)N)=O)CCCC1 > (2252) 3-amino-2-ethyl-3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]pyrimidin-4-one > (2252) 4 > (2252) 4 > (2252) 1 > (2252) -3.63713407516479 > (2252) 2.11232757568359 > (2252) 1 > (2252) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 1.2500 0.9600 0.0000 N 0 0 0 0 0 0 2.0800 0.4800 0.0000 N 0 0 0 0 0 0 2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 1.2500 -0.9600 0.0000 N 0 0 0 0 0 0 2.9100 -0.9600 0.0000 N 0 0 0 0 0 0 3.7400 -0.4800 0.0000 N 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 C 0 0 0 0 0 0 -2.9100 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9100 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 0.9600 0.0000 C 0 0 0 0 0 0 -3.7400 0.9600 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 M END > (2253) R423300 > (2253) C9H7BrN6 > (2253) 279.099029541016 > (2253) > (2253) 29 > (2253) E > (2253) 3 > (2253) MyriaScreenII > (2253) http://myriascreen.com/ > (2253) c12c([nH]c3c2nnc(n3)NN)ccc(c1)Br > (2253) 8-bromo-1,2,4-triazino[5,6-b]indole-3-ylhydrazine > (2253) 6 > (2253) 4 > (2253) 0 > (2253) -2.81798148155212 > (2253) 0.203401654958725 > (2253) 0 > (2253) 4 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -2.5300 -0.9700 0.0000 C 0 0 0 0 0 0 -2.5300 -1.9500 0.0000 C 0 0 0 0 0 0 -1.6800 -2.4300 0.0000 S 0 0 0 0 0 0 -0.8400 -1.9500 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 N 0 0 0 0 0 0 0.8400 -1.9500 0.0000 C 0 0 0 0 0 0 0.0000 -2.4300 0.0000 N 0 0 0 0 0 0 0.0000 0.4900 0.0000 O 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 0.4900 0.0000 C 0 0 0 0 0 0 2.5300 0.9700 0.0000 C 0 0 0 0 0 0 2.5300 1.9500 0.0000 C 0 0 0 0 0 0 1.6800 2.4300 0.0000 C 0 0 0 0 0 0 0.8400 1.9500 0.0000 C 0 0 0 0 0 0 3.3700 0.4900 0.0000 C 0 0 0 0 0 0 4.2100 0.9700 0.0000 O 0 0 0 0 0 0 3.3700 -0.4900 0.0000 C 0 0 0 0 0 0 -3.3700 -2.4300 0.0000 C 0 0 0 0 0 0 -4.2100 -1.9500 0.0000 C 0 0 0 0 0 0 -4.2100 -0.9700 0.0000 C 0 0 0 0 0 0 -3.3700 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 19 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (2254) R423335 > (2254) C18H16N2O2S > (2254) 324.4033203125 > (2254) > (2254) 29 > (2254) F > (2254) 3 > (2254) MyriaScreenII > (2254) http://myriascreen.com/ > (2254) c12c(sc3c2c(ncn3)Oc2cc(ccc2)C(=O)C)CCCC1 > (2254) 1-acetyl-3-(5,6,7,8-tetrahydrobenzo[b]thiopheno[3,2-e]pyrimidin-4-yloxy)benzen e > (2254) 4 > (2254) 4 > (2254) 3 > (2254) -4.77239513397217 > (2254) 4.05549669265747 > (2254) 2 > (2254) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 N 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.2500 0.0000 O 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 N 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 2.2500 0.0000 O 0 0 0 0 0 0 0.4300 -0.7500 0.0000 O 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -2.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 15 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 14 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (2255) R423408 > (2255) C16H20N2O3 > (2255) 288.346466064453 > (2255) > (2255) 29 > (2255) G > (2255) 3 > (2255) MyriaScreenII > (2255) http://myriascreen.com/ > (2255) c12c(n(c(c(c1O)C(NCC(C)C)=O)=O)CC)cccc2 > (2255) (1-ethyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-(2-methylpropyl)carboxamide > (2255) 5 > (2255) 4 > (2255) 5 > (2255) -4.35334491729736 > (2255) 3.73037219047546 > (2255) 3 > (2255) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 N 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 O 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 N 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.5000 0.0000 O 0 0 0 0 0 0 0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 14 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (2256) R423483 > (2256) C14H16N2O3 > (2256) 260.292724609375 > (2256) > (2256) 29 > (2256) H > (2256) 3 > (2256) MyriaScreenII > (2256) http://myriascreen.com/ > (2256) c12c([nH]c(c(c1O)C(NCC(C)C)=O)=O)cccc2 > (2256) (4-hydroxy-2-oxo(3-hydroquinolyl))-N-(2-methylpropyl)carboxamide > (2256) 5 > (2256) 4 > (2256) 4 > (2256) -3.77896666526794 > (2256) 2.77874135971069 > (2256) 3 > (2256) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 O 0 0 0 0 0 0 2.1700 -1.7500 0.0000 N 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 N 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 2.7500 0.0000 C 0 0 0 0 0 0 0.4300 3.2500 0.0000 C 0 0 0 0 0 0 -0.4300 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -3.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -2.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 23 1 0 3 4 2 0 3 20 1 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 14 1 0 8 9 2 0 8 12 1 0 9 10 1 0 9 11 1 0 12 13 3 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (2257) R424196 > (2257) C20H14N2O > (2257) 298.344055175781 > (2257) > (2257) 29 > (2257) A > (2257) 4 > (2257) MyriaScreenII > (2257) http://myriascreen.com/ > (2257) c1c2c(c3c(c1)C(C(=C(O3)N)C#N)c1ccccc1)cccc2 > (2257) 2-amino-4-phenyl-4H-benzo[h]chromene-3-carbonitrile > (2257) 3 > (2257) 4 > (2257) 0 > (2257) -4.75853252410889 > (2257) 4.58141088485718 > (2257) 1 > (2257) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 O 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 O 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -2.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 N 0 0 0 0 0 0 -0.8700 2.7500 0.0000 N 0 0 0 0 0 0 0.0000 -1.7500 0.0000 O 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 1 0 4 5 1 0 4 23 2 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 22 1 0 9 10 1 0 9 20 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 17 19 1 0 20 21 3 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (2258) R424552 > (2258) C22H18N2O3 > (2258) 358.396606445313 > (2258) > (2258) 29 > (2258) B > (2258) 4 > (2258) MyriaScreenII > (2258) http://myriascreen.com/ > (2258) c12c(oc(c3c1OC(=C(C3c1ccc(cc1)C(C)C)C#N)N)=O)cccc2 > (2258) 2-amino-4-[4-(methylethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitril e > (2258) 5 > (2258) 4 > (2258) 0 > (2258) -4.94624948501587 > (2258) 4.58380460739136 > (2258) 3 > (2258) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -2.3600 0.0000 0.0000 S 0 0 0 0 0 0 -3.1500 0.4600 0.0000 C 0 0 0 0 0 0 -3.1500 1.3700 0.0000 C 0 0 0 0 0 0 -1.5800 1.3700 0.0000 C 0 0 0 0 0 0 -1.5800 0.4600 0.0000 C 0 0 0 0 0 0 -0.7900 0.0000 0.0000 C 0 0 0 0 0 0 -0.7900 -0.9100 0.0000 C 0 0 0 0 0 0 0.0000 -1.3700 0.0000 S 0 0 0 0 0 0 0.7900 -0.9100 0.0000 C 0 0 0 0 0 0 0.7900 0.0000 0.0000 N 0 0 0 0 0 0 1.5800 -1.3700 0.0000 N 0 0 0 0 0 0 2.3600 -0.9100 0.0000 C 0 0 0 0 0 0 3.1500 -1.3700 0.0000 C 0 0 0 0 0 0 2.3600 0.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 M END > (2259) R424714 > (2259) C9H8N2OS2 > (2259) 224.307403564453 > (2259) > (2259) 29 > (2259) C > (2259) 4 > (2259) MyriaScreenII > (2259) http://myriascreen.com/ > (2259) s1cccc1c1csc(n1)NC(C)=O > (2259) N-(4-(2-thienyl)-1,3-thiazol-2-yl)acetamide > (2259) 3 > (2259) 4 > (2259) 1 > (2259) -3.32413816452026 > (2259) 1.50939106941223 > (2259) 1 > (2259) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 29 0 0 0 0 0 0 0 0999 V2000 -1.2400 1.4300 0.0000 C 0 0 0 0 0 0 -1.2400 0.4800 0.0000 N 0 0 0 0 0 0 -0.4100 0.0000 0.0000 N 0 0 0 0 0 0 0.4100 0.4800 0.0000 C 0 0 0 0 0 0 0.4100 1.4300 0.0000 C 0 0 0 0 0 0 1.2400 0.0000 0.0000 C 0 0 0 0 0 0 1.2400 -0.9500 0.0000 C 0 0 0 0 0 0 0.4100 -1.4300 0.0000 O 0 0 0 0 0 0 -0.4100 -0.9500 0.0000 C 0 0 0 0 0 0 -1.2400 -1.4300 0.0000 C 0 0 0 0 0 0 -2.0600 -0.9500 0.0000 C 0 0 0 0 0 0 -2.8900 -1.4300 0.0000 C 0 0 0 0 0 0 -2.8900 -2.3800 0.0000 C 0 0 0 0 0 0 -2.0600 -2.8600 0.0000 C 0 0 0 0 0 0 -1.2400 -2.3800 0.0000 C 0 0 0 0 0 0 2.0600 -1.4300 0.0000 C 0 0 0 0 0 0 2.8900 -0.9500 0.0000 C 0 0 0 0 0 0 2.8900 0.0000 0.0000 C 0 0 0 0 0 0 2.0600 0.4800 0.0000 C 0 0 0 0 0 0 3.7100 0.4800 0.0000 Br 0 0 0 0 0 0 -2.0600 1.9000 0.0000 C 0 0 0 0 0 0 -2.0600 2.8600 0.0000 C 0 0 0 0 0 0 -3.7100 2.8600 0.0000 C 0 0 0 0 0 0 -3.7100 1.9000 0.0000 C 0 0 0 0 0 0 -2.8900 1.4300 0.0000 S 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 3 4 1 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 19 2 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 21 22 2 0 21 25 1 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (2260) R424773 > (2260) C20H21BrN2OS > (2260) 417.36962890625 > (2260) > (2260) 29 > (2260) D > (2260) 4 > (2260) MyriaScreenII > (2260) http://myriascreen.com/ > (2260) C1(=NN2C(C1)c1c(OC2C2CCCCC2)ccc(c1)Br)c1cccs1 > (2260) 2-(2-bromo-6-cyclohexyl-6H,10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazaperhydroin -9-yl)thiophene > (2260) 3 > (2260) 3 > (2260) 2 > (2260) -5.93439102172852 > (2260) 7.38169479370117 > (2260) 1 > (2260) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -2.8100 0.0000 0.0000 S 0 0 0 0 0 0 -3.6200 0.4600 0.0000 C 0 0 0 0 0 0 -3.6200 1.3900 0.0000 C 0 0 0 0 0 0 -2.0100 1.3900 0.0000 C 0 0 0 0 0 0 -2.0100 0.4600 0.0000 C 0 0 0 0 0 0 -1.2100 0.0000 0.0000 C 0 0 0 0 0 0 -1.2100 -0.9300 0.0000 C 0 0 0 0 0 0 -0.4100 -1.3900 0.0000 S 0 0 0 0 0 0 0.4000 -0.9300 0.0000 C 0 0 0 0 0 0 0.4000 0.0000 0.0000 N 0 0 0 0 0 0 1.2000 -1.3900 0.0000 N 0 0 0 0 0 0 2.0100 -0.9300 0.0000 C 0 0 0 0 0 0 2.8100 -1.3900 0.0000 C 0 0 0 0 0 0 3.6200 -0.9300 0.0000 C 0 0 0 0 0 0 3.6200 0.0000 0.0000 C 0 0 0 0 0 0 2.8100 0.4600 0.0000 C 0 0 0 0 0 0 2.0100 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (2261) R425222 > (2261) C13H10N2S2 > (2261) 258.367889404297 > (2261) > (2261) 29 > (2261) E > (2261) 4 > (2261) MyriaScreenII > (2261) http://myriascreen.com/ > (2261) s1cccc1c1csc(n1)Nc1ccccc1 > (2261) phenyl(4-(2-thienyl)(1,3-thiazol-2-yl))amine > (2261) 2 > (2261) 4 > (2261) 1 > (2261) -4.21197080612183 > (2261) 3.69363498687744 > (2261) 0 > (2261) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 -1.6100 1.1000 0.0000 N 0 0 0 0 0 0 -2.6100 1.1000 0.0000 C 0 0 0 0 0 0 -2.9200 0.1500 0.0000 C 0 0 0 0 0 0 -2.1100 -0.4400 0.0000 N 0 0 0 0 0 0 -1.3000 0.1500 0.0000 C 0 0 0 0 0 0 -0.3000 0.1500 0.0000 S 0 0 0 0 0 0 0.3000 -0.7300 0.0000 S 0 0 0 0 0 0 1.3000 -0.7300 0.0000 C 0 0 0 0 0 0 1.6100 0.2200 0.0000 N 0 0 0 0 0 0 2.6100 0.2200 0.0000 C 0 0 0 0 0 0 2.9200 -0.7300 0.0000 C 0 0 0 0 0 0 2.1100 -1.3200 0.0000 N 0 0 0 0 0 0 2.1100 -2.3200 0.0000 C 0 0 0 0 0 0 1.2500 -2.8200 0.0000 C 0 0 0 0 0 0 2.9700 -2.8200 0.0000 C 0 0 0 0 0 0 3.1900 1.0200 0.0000 C 0 0 0 0 0 0 4.1800 0.9200 0.0000 C 0 0 0 0 0 0 3.7800 1.8300 0.0000 C 0 0 0 0 0 0 2.7900 1.9300 0.0000 C 0 0 0 0 0 0 -2.1100 -1.4300 0.0000 C 0 0 0 0 0 0 -2.9700 -1.9300 0.0000 C 0 0 0 0 0 0 -1.2500 -1.9300 0.0000 C 0 0 0 0 0 0 -3.1900 1.9100 0.0000 C 0 0 0 0 0 0 -2.7900 2.8200 0.0000 C 0 0 0 0 0 0 -3.7800 2.7100 0.0000 C 0 0 0 0 0 0 -4.1800 1.8000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 2 23 1 0 3 4 1 0 4 5 1 0 4 20 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 16 17 1 0 16 18 1 0 16 19 1 0 20 21 1 0 20 22 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > (2262) R425761 > (2262) C20H34N4S2 > (2262) 394.64892578125 > (2262) > (2262) 29 > (2262) F > (2262) 4 > (2262) MyriaScreenII > (2262) http://myriascreen.com/ > (2262) n1c(cn(c1SSc1nc(cn1C(C)C)C(C)(C)C)C(C)C)C(C)(C)C > (2262) di4-(tert-butyl)-1-(methylethyl)imidazol-2-yl disulfide > (2262) 4 > (2262) 3 > (2262) 5 > (2262) -6.17437267303467 > (2262) 7.31397914886475 > (2262) 0 > (2262) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 22 0 0 0 0 0 0 0 0999 V2000 -2.8400 0.4800 0.0000 C 0 0 0 0 0 0 -2.8400 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0000 -0.9600 0.0000 C 0 0 0 0 0 0 -1.1600 -0.4800 0.0000 C 0 0 0 0 0 0 -1.1600 0.4800 0.0000 C 0 0 0 0 0 0 -2.0000 0.9600 0.0000 C 0 0 0 0 0 0 -0.4800 1.1600 0.0000 C 0 0 0 0 0 0 0.4800 1.1600 0.0000 N 0 0 0 0 0 0 1.1600 0.4800 0.0000 C 0 0 0 0 0 0 1.1600 -0.4800 0.0000 C 0 0 0 0 0 0 0.4800 -1.1600 0.0000 C 0 0 0 0 0 0 -0.4800 -1.1600 0.0000 N 0 0 0 0 0 0 0.4800 -0.1400 0.0000 C 0 0 0 0 0 0 2.0000 -0.9600 0.0000 C 0 0 0 0 0 0 2.8400 -0.4800 0.0000 C 0 0 0 0 0 0 2.8400 0.4800 0.0000 C 0 0 0 0 0 0 2.0000 0.9600 0.0000 C 0 0 0 0 0 0 3.6700 0.9600 0.0000 C 0 0 0 0 0 0 -3.6700 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 12 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 2 0 9 17 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 M END > (2263) R426563 > (2263) C17H18N2 > (2263) 250.343399047852 > (2263) > (2263) 29 > (2263) G > (2263) 4 > (2263) MyriaScreenII > (2263) http://myriascreen.com/ > (2263) c1c(cc2c(c1)C[N@@]1c3c(C[N@@]2C1)ccc(c3)C)C > (2263) 4,12-dimethyl-1,9-diazatetracyclo[7.7.1.0<2,7>.0<10,15>]heptadeca-2,4,6,10(15) ,11,13-hexaene > (2263) 2 > (2263) 4 > (2263) 0 > (2263) -4.6646933555603 > (2263) 4.59546279907227 > (2263) 0 > (2263) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 3.3200 -0.9600 0.0000 N 0 0 0 0 0 0 2.4900 -0.4800 0.0000 C 0 0 0 0 0 0 2.4900 0.4800 0.0000 C 0 0 0 0 0 0 4.1500 0.4800 0.0000 N 0 0 0 0 0 0 4.1500 -0.4800 0.0000 C 0 0 0 0 0 0 1.6600 0.9600 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 S 0 0 0 0 0 0 0.0000 0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 0.9600 0.0000 N 0 0 0 0 0 0 -2.4900 0.4800 0.0000 C 0 0 0 0 0 0 -3.3200 0.9600 0.0000 N 0 0 0 0 0 0 -4.1500 0.4800 0.0000 C 0 0 0 0 0 0 -2.4900 -0.4800 0.0000 N 0 0 0 0 0 0 -3.3200 -0.9600 0.0000 C 0 0 0 0 0 0 -3.8200 -0.6700 0.0000 N 0 0 0 0 0 0 1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 17 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 2 0 12 13 1 0 14 15 1 0 15 16 3 0 M END > (2264) R427322 > (2264) C10H16N6S > (2264) 252.343475341797 > (2264) > (2264) 29 > (2264) H > (2264) 4 > (2264) MyriaScreenII > (2264) http://myriascreen.com/ > (2264) [nH]1c(c(nc1)CSCCN\C(NC)=N\C#N)C > (2264) (2E)-3-(methylamino)-3-({2-[(5-methylimidazol-4-yl)methylthio]ethyl}amino)-2-a zaprop-2-enenitrile > (2264) 6 > (2264) 4 > (2264) 5 > (2264) -3.60873413085938 > (2264) 2.37223315238953 > (2264) 0 > (2264) 3 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.4700 0.0000 S 0 0 0 0 0 0 -0.8100 0.0000 0.0000 C 0 0 0 0 0 0 -0.8100 0.9400 0.0000 C 0 0 0 0 0 0 0.8100 0.9400 0.0000 N 0 0 0 0 0 0 0.8100 0.0000 0.0000 C 0 0 0 0 0 0 1.6300 -0.4700 0.0000 S 0 0 0 0 0 0 1.6300 1.4100 0.0000 C 0 0 0 0 0 0 2.4500 0.9400 0.0000 C 0 0 0 0 0 0 -1.6300 1.4100 0.0000 O 0 0 0 0 0 0 -1.6300 -0.4700 0.0000 C 0 0 0 0 0 0 -2.4500 0.0000 0.0000 C 0 0 0 0 0 0 -1.6300 -1.4100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 10 2 0 3 4 1 0 3 9 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 10 11 1 0 10 12 1 0 M END > (2265) R427551 > (2265) C8H11NOS2 > (2265) 201.3134765625 > (2265) > (2265) 29 > (2265) A > (2265) 5 > (2265) MyriaScreenII > (2265) http://myriascreen.com/ > (2265) S1\C(C(N(C1=S)CC)=O)=C(\C)C > (2265) 3-ethyl-5-(methylethylidene)-2-thioxo-1,3-thiazolidin-4-one > (2265) 2 > (2265) 4 > (2265) 1 > (2265) -3.32295608520508 > (2265) 1.46178042888641 > (2265) 1 > (2265) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -3.3700 0.4900 0.0000 C 0 0 0 0 0 0 -3.3700 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 0.9700 0.0000 C 0 0 0 0 0 0 -2.5300 1.9500 0.0000 C 0 0 0 0 0 0 -3.3700 2.4300 0.0000 C 0 0 0 0 0 0 -4.2100 1.9500 0.0000 C 0 0 0 0 0 0 -4.2100 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 N 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 S 0 0 0 0 0 0 0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 1.6800 -0.4900 0.0000 C 0 0 0 0 0 0 1.6800 0.4900 0.0000 O 0 0 0 0 0 0 2.5300 -0.9700 0.0000 C 0 0 0 0 0 0 2.5300 -1.9500 0.0000 C 0 0 0 0 0 0 3.3700 -2.4300 0.0000 C 0 0 0 0 0 0 4.2100 -1.9500 0.0000 C 0 0 0 0 0 0 4.2100 -0.9700 0.0000 C 0 0 0 0 0 0 3.3700 -0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 13 1 0 5 6 2 0 5 11 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 23 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (2266) R427586 > (2266) C20H15NOS > (2266) 317.411254882813 > (2266) > (2266) 29 > (2266) B > (2266) 5 > (2266) MyriaScreenII > (2266) http://myriascreen.com/ > (2266) c12ccc3c(c1cccc2)n(c(/s3)=C\C(=O)c1ccccc1)C > (2266) 2-(1-methylhydrobenzo[e]benzothiazol-2-ylidene)-1-phenylethan-1-one > (2266) 2 > (2266) 4 > (2266) 1 > (2266) -5.12468767166138 > (2266) 5.0569806098938 > (2266) 1 > (2266) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -3.2400 0.2300 0.0000 C 0 0 0 0 0 0 -3.2400 1.1700 0.0000 C 0 0 0 0 0 0 -2.4300 1.6400 0.0000 C 0 0 0 0 0 0 -1.6200 1.1700 0.0000 C 0 0 0 0 0 0 -1.6200 0.2300 0.0000 C 0 0 0 0 0 0 -2.4300 -0.2300 0.0000 C 0 0 0 0 0 0 -0.8100 -0.2300 0.0000 S 0 0 0 0 0 0 0.0000 0.2300 0.0000 C 0 0 0 0 0 0 0.0000 1.1700 0.0000 N 0 0 0 0 0 0 0.8100 1.6400 0.0000 C 0 0 0 0 0 0 1.6200 1.1700 0.0000 C 0 0 0 0 0 0 0.8100 -0.2300 0.0000 C 0 0 0 0 0 0 1.6200 0.2300 0.0000 S 0 0 0 0 0 0 2.4300 -0.2300 0.0000 C 0 0 0 0 0 0 2.4300 -1.1700 0.0000 N 0 0 0 0 0 0 0.8100 -1.1700 0.0000 C 0 0 0 0 0 0 0.0000 -1.6400 0.0000 O 0 0 0 0 0 0 3.2400 -1.6400 0.0000 C 0 0 0 0 0 0 3.2400 0.2300 0.0000 S 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (2267) R427675 > (2267) C13H12N2OS3 > (2267) 308.449157714844 > (2267) > (2267) 29 > (2267) C > (2267) 5 > (2267) MyriaScreenII > (2267) http://myriascreen.com/ > (2267) c1ccc2c(c1)sc(/n2CC)=C1/SC(N(C1=O)C)=S > (2267) 5-(3-ethyl(3-hydrobenzothiazol-2-ylidene))-3-methyl-2-thioxo-1,3-thiazolidin-4 -one > (2267) 3 > (2267) 4 > (2267) 1 > (2267) -4.05040693283081 > (2267) 2.17637801170349 > (2267) 1 > (2267) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8400 -0.7200 0.0000 S 0 0 0 0 0 0 -1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 0.7300 0.0000 C 0 0 0 0 0 0 0.0000 0.7300 0.0000 C 0 0 0 0 0 0 -0.0100 -0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -0.7200 0.0000 N 0 0 0 0 0 0 0.8300 -1.6900 0.0000 C 0 0 0 0 0 0 -0.0100 -2.1700 0.0000 O 0 0 0 0 0 0 1.6700 -2.1800 0.0000 C 0 0 0 0 0 0 2.5000 -1.6900 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 C 0 0 0 0 0 0 1.6700 0.7300 0.0000 O 0 0 0 0 0 0 2.5100 1.2100 0.0000 C 0 0 0 0 0 0 3.3500 0.7300 0.0000 C 0 0 0 0 0 0 0.8400 2.1800 0.0000 O 0 0 0 0 0 0 -2.5100 1.2100 0.0000 C 0 0 0 0 0 0 -3.3500 0.7300 0.0000 C 0 0 0 0 0 0 -3.3500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 -0.7200 0.0000 C 0 0 0 0 0 0 -2.5100 -1.6900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 19 1 0 3 4 1 0 3 16 1 0 4 5 2 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 M END > (2268) R427837 > (2268) C14H17NO4S > (2268) 295.359313964844 > (2268) > (2268) 29 > (2268) D > (2268) 5 > (2268) MyriaScreenII > (2268) http://myriascreen.com/ > (2268) s1c2c(c(c1NC(=O)CC)C(OCC)=O)CCCC2=O > (2268) ethyl 7-oxo-2-(propanoylamino)-4,5,6-trihydrobenzo[b]thiophene-3-carboxylate > (2268) 5 > (2268) 4 > (2268) 4 > (2268) -3.89771914482117 > (2268) 2.33153867721558 > (2268) 4 > (2268) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -0.8000 0.7000 0.0000 N 0 0 0 0 0 0 -1.6100 1.1600 0.0000 N 0 0 0 0 0 0 -1.6100 2.0900 0.0000 N 0 0 0 0 0 0 0.0000 2.0900 0.0000 N 0 0 0 0 0 0 0.0000 1.1600 0.0000 C 0 0 0 0 0 0 0.8000 0.7000 0.0000 C 0 0 0 0 0 0 1.6100 1.1600 0.0000 C 0 0 0 0 0 0 2.4100 -0.2400 0.0000 C 0 0 0 0 0 0 1.6000 -0.7000 0.0000 C 0 0 0 0 0 0 0.8000 -0.2300 0.0000 O 0 0 0 0 0 0 -0.8000 -0.2300 0.0000 C 0 0 0 0 0 0 -1.6000 -0.7000 0.0000 C 0 0 0 0 0 0 -1.6000 -1.6300 0.0000 C 0 0 0 0 0 0 -0.8000 -2.0900 0.0000 C 0 0 0 0 0 0 0.0000 -1.6300 0.0000 C 0 0 0 0 0 0 0.0000 -0.7000 0.0000 C 0 0 0 0 0 0 -2.4100 -0.2300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 17 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (2269) R427934 > (2269) C11H7ClN4O > (2269) 246.655639648438 > (2269) > (2269) 29 > (2269) E > (2269) 5 > (2269) MyriaScreenII > (2269) http://myriascreen.com/ > (2269) n1(nnnc1c1ccco1)c1c(cccc1)Cl > (2269) 2-[1-(2-chlorophenyl)-1,2,3,4-tetraazol-5-yl]furan > (2269) 5 > (2269) 4 > (2269) 1 > (2269) -3.99721503257751 > (2269) 3.36675763130188 > (2269) 1 > (2269) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -2.0900 0.7200 0.0000 N 0 0 0 0 0 0 -2.9300 1.2100 0.0000 N 0 0 0 0 0 0 -2.9300 2.1700 0.0000 N 0 0 0 0 0 0 -1.2500 2.1700 0.0000 N 0 0 0 0 0 0 -1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 0.7200 0.0000 C 0 0 0 0 0 0 0.4200 1.2100 0.0000 C 0 0 0 0 0 0 1.2500 0.7200 0.0000 C 0 0 0 0 0 0 1.2500 -0.2500 0.0000 C 0 0 0 0 0 0 2.0900 -0.7300 0.0000 C 0 0 0 0 0 0 2.9300 -0.2500 0.0000 C 0 0 0 0 0 0 2.9300 0.7200 0.0000 C 0 0 0 0 0 0 2.0900 1.2000 0.0000 C 0 0 0 0 0 0 -2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9200 -0.7200 0.0000 C 0 0 0 0 0 0 -2.9200 -1.6900 0.0000 C 0 0 0 0 0 0 -2.0900 -2.1700 0.0000 C 0 0 0 0 0 0 -1.2500 -1.6900 0.0000 C 0 0 0 0 0 0 -1.2500 -0.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (2270) R428051 > (2270) C15H12N4 > (2270) 248.287246704102 > (2270) > (2270) 29 > (2270) F > (2270) 5 > (2270) MyriaScreenII > (2270) http://myriascreen.com/ > (2270) n1(nnnc1/C=C\c1ccccc1)c1ccccc1 > (2270) 5-((1E)-2-phenylvinyl)-1-phenyl-1,2,3,4-tetraazole > (2270) 4 > (2270) 4 > (2270) 1 > (2270) -4.52374029159546 > (2270) 4.44333505630493 > (2270) 0 > (2270) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -1.2600 2.1900 0.0000 N 0 0 0 0 0 0 -0.4200 2.6800 0.0000 N 0 0 0 0 0 0 -0.4200 3.6500 0.0000 N 0 0 0 0 0 0 -2.1100 3.6500 0.0000 N 0 0 0 0 0 0 -2.1000 2.6700 0.0000 C 0 0 0 0 0 0 -2.9400 2.1800 0.0000 C 0 0 0 0 0 0 -2.9300 1.2100 0.0000 C 0 0 0 0 0 0 -3.7700 0.7200 0.0000 C 0 0 0 0 0 0 -4.6200 1.2000 0.0000 C 0 0 0 0 0 0 -4.6200 2.1700 0.0000 C 0 0 0 0 0 0 -3.7900 2.6600 0.0000 C 0 0 0 0 0 0 -1.2600 1.2200 0.0000 C 0 0 0 0 0 0 -2.1000 0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 -2.1900 0.0000 C 0 0 0 0 0 0 -0.4200 -3.1600 0.0000 C 0 0 0 0 0 0 -1.2600 -3.6500 0.0000 C 0 0 0 0 0 0 -2.1000 -3.1600 0.0000 C 0 0 0 0 0 0 -2.1000 -2.1900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (2271) R428078 > (2271) C19H14N4 > (2271) 298.347106933594 > (2271) > (2271) 29 > (2271) G > (2271) 5 > (2271) MyriaScreenII > (2271) http://myriascreen.com/ > (2271) n1(nnnc1c1ccccc1)c1ccc(cc1)c1ccccc1 > (2271) 5-phenyl-1-(4-phenylphenyl)-1,2,3,4-tetraazole > (2271) 4 > (2271) 4 > (2271) 0 > (2271) -5.13186597824097 > (2271) 5.57305431365967 > (2271) 0 > (2271) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.8500 0.2300 0.0000 C 0 0 0 0 0 0 -2.8500 1.1800 0.0000 C 0 0 0 0 0 0 -2.0400 1.6500 0.0000 C 0 0 0 0 0 0 -1.2200 1.1800 0.0000 C 0 0 0 0 0 0 -1.2200 0.2300 0.0000 C 0 0 0 0 0 0 -2.0400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -0.2400 0.0000 S 0 0 0 0 0 0 0.4100 0.2300 0.0000 C 0 0 0 0 0 0 0.4100 1.1800 0.0000 N 0 0 0 0 0 0 1.2200 1.6500 0.0000 C 0 0 0 0 0 0 1.2200 -0.2400 0.0000 C 0 0 0 0 0 0 2.0400 0.2300 0.0000 S 0 0 0 0 0 0 2.8500 -0.2400 0.0000 C 0 0 0 0 0 0 2.8500 -1.1800 0.0000 N 0 0 0 0 0 0 1.2200 -1.1800 0.0000 C 0 0 0 0 0 0 0.4100 -1.6500 0.0000 O 0 0 0 0 0 0 3.6600 -1.6500 0.0000 C 0 0 0 0 0 0 4.4800 -1.1800 0.0000 C 0 0 0 0 0 0 3.6600 0.2300 0.0000 S 0 0 0 0 0 0 -3.6600 1.6500 0.0000 O 0 0 0 0 0 0 -4.4800 1.1800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 11 2 0 9 10 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 1 0 13 19 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 20 21 1 0 M END > (2272) R428582 > (2272) C14H14N2O2S3 > (2272) 338.475433349609 > (2272) > (2272) 29 > (2272) H > (2272) 5 > (2272) MyriaScreenII > (2272) http://myriascreen.com/ > (2272) c1c(cc2c(c1)sc(/n2C)=C1/SC(N(C1=O)CC)=S)OC > (2272) 3-ethyl-5-(5-methoxy-3-methyl(3-hydrobenzothiazol-2-ylidene))-2-thioxo-1,3-thi azolidin-4-one > (2272) 4 > (2272) 4 > (2272) 2 > (2272) -4.12823057174683 > (2272) 2.04832458496094 > (2272) 2 > (2272) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -2.4700 0.4800 0.0000 C 0 0 0 0 0 0 -2.4700 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6500 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8200 0.4800 0.0000 C 0 0 0 0 0 0 -1.6500 0.9500 0.0000 C 0 0 0 0 0 0 0.8200 0.4800 0.0000 N 0 0 0 0 0 0 0.8200 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9500 0.0000 S 0 0 0 0 0 0 1.6500 -0.9500 0.0000 S 0 0 0 0 0 0 2.4700 -0.4800 0.0000 C 0 0 0 0 0 0 3.2900 -0.9500 0.0000 C 0 0 0 0 0 0 -3.2900 0.9500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 M END > (2273) R428752 > (2273) C9H8ClNS2 > (2273) 229.753967285156 > (2273) > (2273) 29 > (2273) A > (2273) 6 > (2273) MyriaScreenII > (2273) http://myriascreen.com/ > (2273) c1(ccc2c(c1)nc(s2)SCC)Cl > (2273) 5-chloro-2-ethylthiobenzothiazole > (2273) 1 > (2273) 4 > (2273) 2 > (2273) -4.15028953552246 > (2273) 3.8855242729187 > (2273) 0 > (2273) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.4100 -0.2400 0.0000 S 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 1.1800 0.0000 C 0 0 0 0 0 0 1.2200 1.1800 0.0000 N 0 0 0 0 0 0 1.2200 0.2400 0.0000 C 0 0 0 0 0 0 2.0300 -0.2400 0.0000 S 0 0 0 0 0 0 2.0400 1.6500 0.0000 C 0 0 0 0 0 0 2.8600 1.1800 0.0000 C 0 0 0 0 0 0 3.6700 1.6500 0.0000 C 0 0 0 0 0 0 4.4900 1.1800 0.0000 C 0 0 0 0 0 0 -1.2200 1.6500 0.0000 O 0 0 0 0 0 0 -1.2200 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0400 0.2400 0.0000 S 0 0 0 0 0 0 -2.8600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.8600 -1.1800 0.0000 C 0 0 0 0 0 0 -1.2200 -1.1800 0.0000 N 0 0 0 0 0 0 -0.4100 -1.6500 0.0000 C 0 0 0 0 0 0 0.4100 -1.1800 0.0000 C 0 0 0 0 0 0 -3.6700 -1.6500 0.0000 C 0 0 0 0 0 0 -4.4900 -1.1800 0.0000 C 0 0 0 0 0 0 -4.4900 -0.2400 0.0000 C 0 0 0 0 0 0 -3.6700 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 12 2 0 3 4 1 0 3 11 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 2 0 14 22 1 0 15 16 1 0 15 19 1 0 16 17 1 0 17 18 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (2274) R429104 > (2274) C16H18N2OS3 > (2274) 350.52978515625 > (2274) > (2274) 29 > (2274) B > (2274) 6 > (2274) MyriaScreenII > (2274) http://myriascreen.com/ > (2274) S1\C(C(N(C1=S)CCCC)=O)=c1\sc2c(cccc2)n1CC > (2274) 3-butyl-5-(3-ethyl(3-hydrobenzothiazol-2-ylidene))-2-thioxo-1,3-thiazolidin-4- one > (2274) 3 > (2274) 4 > (2274) 4 > (2274) -4.74284887313843 > (2274) 3.66704702377319 > (2274) 1 > (2274) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -2.5000 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5000 -1.2000 0.0000 C 0 0 0 0 0 0 -1.6600 -1.6800 0.0000 C 0 0 0 0 0 0 -0.8300 -1.2000 0.0000 C 0 0 0 0 0 0 -0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6600 0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -1.2000 0.0000 C 0 0 0 0 0 0 0.0000 -1.6800 0.0000 S 0 0 0 0 0 0 1.6600 -1.6800 0.0000 N 0 0 0 0 0 0 2.5000 -1.2000 0.0000 C 0 0 0 0 0 0 2.5000 -0.2400 0.0000 N 0 0 0 0 0 0 1.6600 0.2400 0.0000 C 0 0 0 0 0 0 1.6600 1.2000 0.0000 O 0 0 0 0 0 0 0.8300 1.6800 0.0000 C 0 0 0 0 0 0 0.0000 1.2000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (2275) R429384 > (2275) C12H14N2OS > (2275) 234.322036743164 > (2275) > (2275) 29 > (2275) C > (2275) 6 > (2275) MyriaScreenII > (2275) http://myriascreen.com/ > (2275) C1CCc2c(C1)c1c(s2)ncnc1OCC > (2275) 4-ethoxy-5,6,7,8-tetrahydrobenzo[b]thiopheno[2,3-d]pyrimidine > (2275) 3 > (2275) 4 > (2275) 2 > (2275) -4.13792657852173 > (2275) 3.46001267433167 > (2275) 1 > (2275) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -3.3300 0.0000 0.0000 C 0 0 0 0 0 0 -3.3300 -0.9600 0.0000 C 0 0 0 0 0 0 -2.5000 -1.4400 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 0.0000 0.0000 C 0 0 0 0 0 0 -2.5000 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 -1.4400 0.0000 S 0 0 0 0 0 0 0.8300 -1.4400 0.0000 N 0 0 0 0 0 0 1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 1.6600 0.0000 0.0000 N 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 1.4400 0.0000 O 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 3.3300 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 M END > (2276) R429643 > (2276) C12H14N2OS > (2276) 234.322036743164 > (2276) > (2276) 29 > (2276) D > (2276) 6 > (2276) MyriaScreenII > (2276) http://myriascreen.com/ > (2276) C1CCc2c(C1)c1c(s2)ncn(c1=O)CC > (2276) 3-ethyl-3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]pyrimidin-4-one > (2276) 3 > (2276) 4 > (2276) 1 > (2276) -3.72549223899841 > (2276) 2.15012741088867 > (2276) 1 > (2276) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.9000 2.0000 0.0000 C 0 0 0 0 0 0 -3.9000 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 N 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.5000 0.0000 N 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 1 0 13 23 1 0 14 15 2 0 14 22 1 0 15 16 1 0 15 19 1 0 16 17 1 0 17 18 3 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 1 0 M END > (2277) R429759 > (2277) C21H17N3 > (2277) 311.386199951172 > (2277) > (2277) 29 > (2277) E > (2277) 6 > (2277) MyriaScreenII > (2277) http://myriascreen.com/ > (2277) c1ccc2c(c1)ccc(n2)C1=CN(c2c(C1C#N)cccc2)CC > (2277) 1-ethyl-3-(2-quinolyl)-1,4-dihydroquinoline-4-carbonitrile > (2277) 3 > (2277) 4 > (2277) 2 > (2277) -4.96216011047363 > (2277) 4.44321537017822 > (2277) 0 > (2277) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.9700 0.0000 C 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 2.1000 0.4800 0.0000 C 0 0 0 0 0 0 2.1000 -0.4800 0.0000 C 0 0 0 0 0 0 1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 1.2600 -1.9400 0.0000 S 0 0 0 0 0 0 2.1000 -2.4200 0.0000 O 0 0 0 0 0 0 0.4200 -2.4200 0.0000 O 0 0 0 0 0 0 2.1000 -1.4500 0.0000 O 0 0 0 0 0 0 2.9300 0.9700 0.0000 O 0 0 0 0 0 0 2.9300 1.9400 0.0000 N 0 0 0 0 0 0 2.1000 2.4200 0.0000 N 0 0 0 0 0 0 -2.1000 -0.9700 0.0000 N 0 0 0 0 0 0 -2.9300 -0.4800 0.0000 O 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 17 1 0 8 9 1 0 8 15 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 11 14 2 0 15 16 1 0 16 17 2 0 18 19 2 0 18 20 1 0 M CHG 2 18 1 20 -1 M END > (2278) R429821 > (2278) C10H5N3O6S > (2278) 295.232330322266 > (2278) > (2278) 29 > (2278) F > (2278) 6 > (2278) MyriaScreenII > (2278) http://myriascreen.com/ > (2278) c1c(cc2c(c1)c1c(cc2S(O)(=O)=O)onn1)[N+](=O)[O-] > (2278) 7-nitronaphtho[1,2-d]1,2,3-oxadiazole-5-sulfonic acid > (2278) 9 > (2278) 4 > (2278) 2 > (2278) -3.42000126838684 > (2278) 1.28222072124481 > (2278) 6 > (2278) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -3.3400 0.2400 0.0000 C 0 0 0 0 0 0 -3.3400 1.2000 0.0000 C 0 0 0 0 0 0 -2.5000 1.6900 0.0000 C 0 0 0 0 0 0 -1.6700 1.2000 0.0000 N 0 0 0 0 0 0 -1.6700 0.2400 0.0000 C 0 0 0 0 0 0 -2.5000 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.2000 0.0000 C 0 0 0 0 0 0 0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -1.2000 0.0000 C 0 0 0 0 0 0 1.6700 -1.6900 0.0000 C 0 0 0 0 0 0 2.5000 -1.2000 0.0000 C 0 0 0 0 0 0 2.5000 -0.2400 0.0000 C 0 0 0 0 0 0 1.6700 0.2400 0.0000 C 0 0 0 0 0 0 1.6700 1.2000 0.0000 Cl 0 0 0 0 0 0 3.3400 -1.6900 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 M END > (2279) R430293 > (2279) C13H8Cl2N2 > (2279) 263.125396728516 > (2279) > (2279) 29 > (2279) G > (2279) 6 > (2279) MyriaScreenII > (2279) http://myriascreen.com/ > (2279) c1ccn2c(c1)nc(c2)c1ccc(cc1Cl)Cl > (2279) 2-(2,4-dichlorophenyl)-4-hydroimidazo[1,2-a]pyridine > (2279) 2 > (2279) 4 > (2279) 1 > (2279) -4.66253423690796 > (2279) 5.08486080169678 > (2279) 0 > (2279) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 28 0 0 0 0 0 0 0 0999 V2000 -4.2200 0.7300 0.0000 C 0 0 0 0 0 0 -4.2200 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3800 -0.7300 0.0000 C 0 0 0 0 0 0 -2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 0.7300 0.0000 C 0 0 0 0 0 0 -3.3800 1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 -0.7300 0.0000 S 0 0 0 0 0 0 0.0000 -0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 N 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 2.1900 0.0000 O 0 0 0 0 0 0 1.6900 -0.7300 0.0000 C 0 0 0 0 0 0 1.6900 -1.7100 0.0000 C 0 0 0 0 0 0 2.5300 -2.1900 0.0000 C 0 0 0 0 0 0 3.3800 -1.7100 0.0000 C 0 0 0 0 0 0 3.3800 -0.7300 0.0000 C 0 0 0 0 0 0 2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 2.5300 0.7300 0.0000 C 0 0 0 0 0 0 3.3800 1.2200 0.0000 C 0 0 0 0 0 0 4.2200 0.7300 0.0000 C 0 0 0 0 0 0 4.2200 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (2280) R430366 > (2280) C20H18N2OS > (2280) 334.441802978516 > (2280) > (2280) 29 > (2280) H > (2280) 6 > (2280) MyriaScreenII > (2280) http://myriascreen.com/ > (2280) C1CCc2c(C1)c1c(s2)NC(NC1=O)c1cccc2c1cccc2 > (2280) 2-naphthyl-1,2,3,5,6,7,8-heptahydrobenzo[b]thiopheno[2,3-d]pyrimidin-4-one > (2280) 3 > (2280) 4 > (2280) 1 > (2280) -4.92202711105347 > (2280) 4.80128049850464 > (2280) 1 > (2280) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.9400 0.8900 0.0000 C 0 0 0 0 0 0 -2.9600 0.8900 0.0000 C 0 0 0 0 0 0 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -2.9200 -0.8600 0.0000 C 0 0 0 0 0 0 -4.4800 -0.0200 0.0000 C 0 0 0 0 0 0 -3.4800 1.7800 0.0000 C 0 0 0 0 0 0 -2.9800 2.6700 0.0000 C 0 0 0 0 0 0 -1.9500 2.6700 0.0000 C 0 0 0 0 0 0 -1.4500 1.7800 0.0000 C 0 0 0 0 0 0 -0.7500 1.7900 0.0000 C 0 0 0 0 0 0 -1.4200 0.0100 0.0000 N 0 0 0 0 0 0 -0.3100 0.0100 0.0000 C 0 0 0 0 0 0 0.1200 -0.8700 0.0000 C 0 0 0 0 0 0 -0.4600 -1.6800 0.0000 C 0 0 0 0 0 0 -0.0200 -2.5800 0.0000 C 0 0 0 0 0 0 0.9700 -2.6700 0.0000 C 0 0 0 0 0 0 1.5400 -1.8400 0.0000 C 0 0 0 0 0 0 1.1100 -0.9400 0.0000 C 0 0 0 0 0 0 2.5400 -1.9300 0.0000 C 0 0 0 0 0 0 3.1000 -1.1000 0.0000 N 0 0 0 0 0 0 2.8800 -0.1400 0.0000 C 0 0 0 0 0 0 3.7300 0.3700 0.0000 C 0 0 0 0 0 0 4.4800 -0.2700 0.0000 C 0 0 0 0 0 0 4.1000 -1.1900 0.0000 N 0 0 0 0 0 0 3.8200 1.3700 0.0000 Cl 0 0 0 0 0 0 0.2500 0.8600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 11 1 0 2 3 1 0 2 6 2 0 3 4 1 0 3 5 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 26 2 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 20 24 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 M END > (2281) ST056496 > (2281) C21H22ClN3O > (2281) 367.877990722656 > (2281) > (2281) 29 > (2281) A > (2281) 7 > (2281) MyriaScreenII > (2281) http://myriascreen.com/ > (2281) c1(c(C(C)C)cccc1C)NC(c1cc(Cn2ncc(c2)Cl)ccc1)=O > (2281) {3-[(4-chloropyrazolyl)methyl]phenyl}-N-[6-methyl-2-(methylethyl)phenyl]carbox amide > (2281) 4 > (2281) 3 > (2281) 4 > (2281) -5.47773694992065 > (2281) 6.08666229248047 > (2281) 1 > (2281) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.9900 0.9100 0.0000 C 0 0 0 0 0 0 -3.4800 0.0500 0.0000 C 0 0 0 0 0 0 -3.9700 -0.8000 0.0000 C 0 0 0 0 0 0 -2.6100 -0.4500 0.0000 C 0 0 0 0 0 0 -4.3500 0.5600 0.0000 C 0 0 0 0 0 0 -1.9800 0.9100 0.0000 C 0 0 0 0 0 0 -1.4900 1.7800 0.0000 C 0 0 0 0 0 0 -2.0000 2.6500 0.0000 C 0 0 0 0 0 0 -2.9900 2.6500 0.0000 C 0 0 0 0 0 0 -3.4900 1.7800 0.0000 C 0 0 0 0 0 0 -1.4600 0.0400 0.0000 N 0 0 0 0 0 0 -0.4600 0.0400 0.0000 C 0 0 0 0 0 0 -0.0300 -0.8400 0.0000 C 0 0 0 0 0 0 -0.6000 -1.6600 0.0000 C 0 0 0 0 0 0 -0.1600 -2.5600 0.0000 C 0 0 0 0 0 0 0.8300 -2.6500 0.0000 C 0 0 0 0 0 0 1.4000 -1.8200 0.0000 C 0 0 0 0 0 0 0.9700 -0.9100 0.0000 C 0 0 0 0 0 0 2.4000 -1.9000 0.0000 C 0 0 0 0 0 0 2.9600 -1.0800 0.0000 N 0 0 0 0 0 0 2.7400 -0.1100 0.0000 C 0 0 0 0 0 0 3.5900 0.4000 0.0000 C 0 0 0 0 0 0 4.3500 -0.2400 0.0000 C 0 0 0 0 0 0 3.9600 -1.1600 0.0000 N 0 0 0 0 0 0 3.6800 1.4000 0.0000 Cl 0 0 0 0 0 0 0.1100 0.8900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 2 0 2 3 1 0 2 4 1 0 2 5 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 12 13 1 0 12 26 2 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 20 24 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 M END > (2282) ST056499 > (2282) C21H22ClN3O > (2282) 367.877990722656 > (2282) > (2282) 29 > (2282) B > (2282) 7 > (2282) MyriaScreenII > (2282) http://myriascreen.com/ > (2282) c1(C(C)(C)C)c(NC(c2cc(Cn3ncc(c3)Cl)ccc2)=O)cccc1 > (2282) N-[2-(tert-butyl)phenyl]{3-[(4-chloropyrazolyl)methyl]phenyl}carboxamide > (2282) 4 > (2282) 3 > (2282) 3 > (2282) -5.47342109680176 > (2282) 6.07014751434326 > (2282) 1 > (2282) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 1.0000 0.4400 0.0000 C 0 0 0 0 0 0 1.5100 -0.4400 0.0000 N 0 0 0 0 0 0 2.5100 -0.4400 0.0000 C 0 0 0 0 0 0 3.0100 -1.3000 0.0000 C 0 0 0 0 0 0 3.0100 0.4300 0.0000 C 0 0 0 0 0 0 0.0000 0.4300 0.0000 C 0 0 0 0 0 0 -0.4900 -0.4300 0.0000 C 0 0 0 0 0 0 -1.5000 -0.4300 0.0000 C 0 0 0 0 0 0 -2.0000 0.4300 0.0000 C 0 0 0 0 0 0 -1.5000 1.3000 0.0000 C 0 0 0 0 0 0 -0.4900 1.3000 0.0000 C 0 0 0 0 0 0 -3.0100 0.4300 0.0000 Cl 0 0 0 0 0 0 1.5100 1.3000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 13 2 0 2 3 1 0 3 4 1 0 3 5 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 M END > (2283) ST056534 > (2283) C10H12ClNO > (2283) 197.664123535156 > (2283) > (2283) 29 > (2283) C > (2283) 7 > (2283) MyriaScreenII > (2283) http://myriascreen.com/ > (2283) C(NC(C)C)(c1ccc(cc1)Cl)=O > (2283) (4-chlorophenyl)-N-(methylethyl)carboxamide > (2283) 2 > (2283) 4 > (2283) 1 > (2283) -3.71160292625427 > (2283) 3.16852831840515 > (2283) 1 > (2283) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.4000 0.5400 0.0000 C 0 0 0 0 0 0 -1.4100 0.5400 0.0000 N 0 0 0 0 0 0 -1.1000 1.4900 0.0000 N 0 0 0 0 0 0 -1.9000 2.0600 0.0000 N 0 0 0 0 0 0 -2.7100 1.4900 0.0000 N 0 0 0 0 0 0 -0.9100 -0.3300 0.0000 C 0 0 0 0 0 0 0.1100 -0.3300 0.0000 C 0 0 0 0 0 0 0.6200 -1.2000 0.0000 N 0 0 0 0 0 0 1.6200 -1.2000 0.0000 C 0 0 0 0 0 0 2.1200 -0.3300 0.0000 C 0 0 0 0 0 0 3.1200 -0.3300 0.0000 C 0 0 0 0 0 0 3.6200 -1.2000 0.0000 C 0 0 0 0 0 0 3.1200 -2.0600 0.0000 C 0 0 0 0 0 0 2.1200 -2.0600 0.0000 C 0 0 0 0 0 0 4.6200 -1.2000 0.0000 C 0 0 0 0 0 0 1.6000 0.5600 0.0000 C 0 0 0 0 0 0 0.6200 0.5400 0.0000 O 0 0 0 0 0 0 -2.9600 -0.2700 0.0000 C 0 0 0 0 0 0 -3.9700 -0.3600 0.0000 C 0 0 0 0 0 0 -4.1900 -1.3100 0.0000 N 0 0 0 0 0 0 -3.3500 -1.8300 0.0000 O 0 0 0 0 0 0 -2.5800 -1.2000 0.0000 N 0 0 0 0 0 0 -4.6200 0.3900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 18 1 0 2 3 1 0 2 6 1 0 3 4 2 0 4 5 1 0 6 7 1 0 7 8 1 0 7 17 2 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 10 16 1 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 18 19 1 0 18 22 2 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 1 0 M END > (2284) ST056649 > (2284) C13H14N8O2 > (2284) 314.306884765625 > (2284) > (2284) 29 > (2284) D > (2284) 7 > (2284) MyriaScreenII > (2284) http://myriascreen.com/ > (2284) c1(n(nnn1)CC(Nc1c(cc(C)cc1)C)=O)c1c(non1)N > (2284) 2-[5-(4-amino(1,2,5-oxadiazol-3-yl))(1,2,3,4-tetraazolyl)]-N-(2,4-dimethylphen yl)acetamide > (2284) 10 > (2284) 4 > (2284) 3 > (2284) -3.46830224990845 > (2284) 1.17976558208466 > (2284) 2 > (2284) 3 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 3.2300 -0.3600 0.0000 C 0 0 0 0 0 0 3.8100 -1.2000 0.0000 C 0 0 0 0 0 0 3.2100 -1.9800 0.0000 C 0 0 0 0 0 0 2.2500 -1.6500 0.0000 S 0 0 0 0 0 0 2.2800 -0.6500 0.0000 C 0 0 0 0 0 0 1.5600 0.0400 0.0000 N 0 0 0 0 0 0 0.6000 -0.2400 0.0000 C 0 0 0 0 0 0 -0.1300 0.4600 0.0000 C 0 0 0 0 0 0 -1.0800 0.1800 0.0000 S 0 0 0 0 0 0 -1.8000 0.8600 0.0000 C 0 0 0 0 0 0 -2.8000 0.7000 0.0000 O 0 0 0 0 0 0 -3.2600 1.5800 0.0000 C 0 0 0 0 0 0 -2.5500 2.2900 0.0000 N 0 0 0 0 0 0 -1.6600 1.8400 0.0000 N 0 0 0 0 0 0 -4.2400 1.7400 0.0000 C 0 0 0 0 0 0 -4.6100 2.6500 0.0000 C 0 0 0 0 0 0 -5.5900 2.8100 0.0000 C 0 0 0 0 0 0 -6.2100 2.0300 0.0000 N 0 0 0 0 0 0 -5.8400 1.1000 0.0000 C 0 0 0 0 0 0 -4.8600 0.9600 0.0000 C 0 0 0 0 0 0 0.3700 -1.2100 0.0000 O 0 0 0 0 0 0 3.7900 -2.8100 0.0000 C 0 0 0 0 0 0 4.7200 -2.5500 0.0000 C 0 0 0 0 0 0 4.7600 -1.5400 0.0000 C 0 0 0 0 0 0 3.5600 0.5900 0.0000 C 0 0 0 0 0 0 4.5500 0.8000 0.0000 O 0 0 0 0 0 0 5.2200 0.0300 0.0000 C 0 0 0 0 0 0 6.2100 0.2400 0.0000 C 0 0 0 0 0 0 2.8900 1.3500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 25 1 0 2 3 2 0 2 24 1 0 3 4 1 0 3 22 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 21 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 1 0 23 24 1 0 25 26 1 0 25 29 2 0 26 27 1 0 27 28 1 0 M END > (2285) ST056909 > (2285) C19H18N4O4S2 > (2285) 430.508483886719 > (2285) > (2285) 29 > (2285) E > (2285) 7 > (2285) MyriaScreenII > (2285) http://myriascreen.com/ > (2285) c1(c2c(CCC2)sc1NC(CSc1oc(c2ccncc2)nn1)=O)C(OCC)=O > (2285) ethyl 2-[2-(5-(4-pyridyl)-1,3,4-oxadiazol-2-ylthio)acetylamino]-4,5,6-trihydro cyclopenta[2,1-b]thiophene-3-carboxylate > (2285) 8 > (2285) 4 > (2285) 6 > (2285) -4.81854677200317 > (2285) 3.42532920837402 > (2285) 4 > (2285) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 2.6000 0.2600 0.0000 N 0 0 0 0 0 0 3.4600 0.7500 0.0000 C 0 0 0 0 0 0 4.3200 0.2400 0.0000 C 0 0 0 0 0 0 4.3200 -0.7600 0.0000 Cl 0 0 0 0 0 0 5.1900 0.7400 0.0000 C 0 0 0 0 0 0 5.2000 1.7500 0.0000 C 0 0 0 0 0 0 4.3200 2.2400 0.0000 C 0 0 0 0 0 0 3.4600 1.7400 0.0000 C 0 0 0 0 0 0 2.6000 2.2500 0.0000 Cl 0 0 0 0 0 0 1.7300 0.7600 0.0000 C 0 0 0 0 0 0 0.8500 0.2600 0.0000 C 0 0 0 0 0 0 -0.0100 0.7600 0.0000 C 0 0 0 0 0 0 -0.8700 0.2600 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 N 0 0 0 0 0 0 -1.7400 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6100 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4700 -1.2600 0.0000 C 0 0 0 0 0 0 -4.3300 -0.7600 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 C 0 0 0 0 0 0 -3.4700 0.7500 0.0000 C 0 0 0 0 0 0 -2.6100 0.2600 0.0000 C 0 0 0 0 0 0 -5.2000 0.7600 0.0000 F 0 0 0 0 0 0 -1.7400 -2.2500 0.0000 O 0 0 0 0 0 0 -0.0100 -1.2500 0.0000 C 0 0 0 0 0 0 0.8500 -0.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 2 0 2 8 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 10 26 2 0 11 12 1 0 11 25 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 24 1 0 15 16 1 0 15 23 2 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 24 25 1 0 M END > (2286) ST057043 > (2286) C19H17Cl2FN2O2 > (2286) 395.260070800781 > (2286) > (2286) 29 > (2286) F > (2286) 7 > (2286) MyriaScreenII > (2286) http://myriascreen.com/ > (2286) N(c1c(Cl)cccc1Cl)C(C1CCN(C(c2ccc(cc2)F)=O)CC1)=O > (2286) N-(2,6-dichlorophenyl){1-[(4-fluorophenyl)carbonyl](4-piperidyl)}carboxamide > (2286) 4 > (2286) 4 > (2286) 1 > (2286) -5.09684467315674 > (2286) 5.06525897979736 > (2286) 2 > (2286) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 4.7300 -1.0600 0.0000 C 0 0 0 0 0 0 4.7400 -0.0700 0.0000 C 0 0 0 0 0 0 3.9100 0.4200 0.0000 C 0 0 0 0 0 0 3.0400 -0.0600 0.0000 C 0 0 0 0 0 0 3.0200 -1.0500 0.0000 C 0 0 0 0 0 0 3.8800 -1.5400 0.0000 C 0 0 0 0 0 0 2.2000 0.4800 0.0000 C 0 0 0 0 0 0 1.3300 -0.0100 0.0000 O 0 0 0 0 0 0 0.4400 0.5000 0.0000 C 0 0 0 0 0 0 -0.4500 -0.0100 0.0000 C 0 0 0 0 0 0 -1.3400 0.5000 0.0000 C 0 0 0 0 0 0 -1.3400 1.2800 0.0000 C 0 0 0 0 0 0 -2.1200 -0.1900 0.0000 N 0 0 0 0 0 0 -3.1000 0.1600 0.0000 C 0 0 0 0 0 0 -3.9000 -0.4900 0.0000 C 0 0 0 0 0 0 -3.8900 -1.5100 0.0000 N 0 0 0 0 0 0 -4.7400 0.1200 0.0000 N 0 0 0 0 0 0 -4.4800 1.0600 0.0000 O 0 0 0 0 0 0 -3.3700 1.0800 0.0000 N 0 0 0 0 0 0 -1.7000 -1.0100 0.0000 N 0 0 0 0 0 0 -0.6800 -1.0100 0.0000 N 0 0 0 0 0 0 0.4400 1.5400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 22 2 0 10 11 2 0 10 21 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 20 1 0 14 15 1 0 14 19 2 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 1 0 20 21 2 0 M END > (2287) ST057191 > (2287) C13H12N6O3 > (2287) 300.276916503906 > (2287) > (2287) 29 > (2287) G > (2287) 7 > (2287) MyriaScreenII > (2287) http://myriascreen.com/ > (2287) c1ccc(COC(c2c(n(c3c(non3)N)nn2)C)=O)cc1 > (2287) phenylmethyl 1-(4-amino(1,2,5-oxadiazol-3-yl))-5-methyl-1,2,3-triazole-4-carbo xylate > (2287) 9 > (2287) 4 > (2287) 3 > (2287) -3.6561861038208 > (2287) 1.7877242565155 > (2287) 3 > (2287) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 2.4900 -0.4300 0.0000 C 0 0 0 0 0 0 2.9900 0.4300 0.0000 O 0 0 0 0 0 0 1.4900 -0.4300 0.0000 C 0 0 0 0 0 0 1.0000 0.4300 0.0000 O 0 0 0 0 0 0 0.0000 0.4300 0.0000 C 0 0 0 0 0 0 -0.5000 1.3000 0.0000 C 0 0 0 0 0 0 -1.4900 1.3000 0.0000 C 0 0 0 0 0 0 -1.9900 0.4300 0.0000 C 0 0 0 0 0 0 -2.9900 0.4500 0.0000 N 0 0 0 0 0 0 -1.4900 -0.4500 0.0000 C 0 0 0 0 0 0 -0.5000 -0.4300 0.0000 C 0 0 0 0 0 0 2.9900 -1.3000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 12 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 11 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 M END > (2288) ST057195 > (2288) C8H9NO3 > (2288) 167.164398193359 > (2288) > (2288) 29 > (2288) H > (2288) 7 > (2288) MyriaScreenII > (2288) http://myriascreen.com/ > (2288) C(=O)(COc1ccc(cc1)N)O > (2288) 2-(4-aminophenoxy)acetic acid > (2288) 4 > (2288) 4 > (2288) 3 > (2288) -2.57503247261047 > (2288) 0.419132024049759 > (2288) 3 > (2288) 3 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.7300 -0.7900 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7900 0.0000 C 0 0 0 0 0 0 -0.8700 -2.2900 0.0000 C 0 0 0 0 0 0 0.0000 -1.7900 0.0000 C 0 0 0 0 0 0 0.0000 -0.7900 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2900 0.0000 C 0 0 0 0 0 0 0.8600 -0.2800 0.0000 C 0 0 0 0 0 0 1.7300 -0.7800 0.0000 O 0 0 0 0 0 0 0.8600 0.7200 0.0000 N 0 0 0 0 0 0 1.7200 1.2200 0.0000 C 0 0 0 0 0 0 1.5100 2.2000 0.0000 C 0 0 0 0 0 0 0.5100 2.2900 0.0000 C 0 0 0 0 0 0 0.1200 1.3800 0.0000 C 0 0 0 0 0 0 0.8700 -2.2900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (2289) ST057464 > (2289) C11H13NO2 > (2289) 191.229766845703 > (2289) > (2289) 29 > (2289) A > (2289) 8 > (2289) MyriaScreenII > (2289) http://myriascreen.com/ > (2289) c1cc(C(=O)N2CCCC2)c(cc1)O > (2289) 2-hydroxyphenyl pyrrolidinyl ketone > (2289) 3 > (2289) 4 > (2289) 2 > (2289) -3.45506429672241 > (2289) 2.28931879997253 > (2289) 2 > (2289) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.1300 0.5400 0.0000 C 0 0 0 0 0 0 -3.1300 -0.4600 0.0000 C 0 0 0 0 0 0 -2.2700 -0.9600 0.0000 C 0 0 0 0 0 0 -1.4000 -0.4600 0.0000 C 0 0 0 0 0 0 -1.4000 0.5500 0.0000 C 0 0 0 0 0 0 -2.2700 1.0400 0.0000 C 0 0 0 0 0 0 -2.2700 2.0500 0.0000 N 0 0 0 0 0 0 -3.1400 2.5400 0.0000 O 0 0 0 0 0 0 -1.4100 2.5500 0.0000 O 0 0 0 0 0 0 -0.4500 0.8600 0.0000 C 0 0 0 0 0 0 0.1500 0.0400 0.0000 N 0 0 0 0 0 0 -0.4500 -0.7700 0.0000 C 0 0 0 0 0 0 -0.1400 -1.7200 0.0000 O 0 0 0 0 0 0 1.1400 0.0400 0.0000 C 0 0 0 0 0 0 1.6400 0.9100 0.0000 C 0 0 0 0 0 0 1.6400 -0.8200 0.0000 C 0 0 0 0 0 0 1.1400 -1.6900 0.0000 C 0 0 0 0 0 0 1.6500 -2.5500 0.0000 C 0 0 0 0 0 0 2.6500 -2.5400 0.0000 C 0 0 0 0 0 0 3.1400 -1.6700 0.0000 C 0 0 0 0 0 0 2.6300 -0.8100 0.0000 C 0 0 0 0 0 0 -0.1400 1.8100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 12 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 10 22 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 14 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M CHG 2 7 1 9 -1 M END > (2290) ST057476 > (2290) C16H12N2O4 > (2290) 296.282348632813 > (2290) > (2290) 29 > (2290) B > (2290) 8 > (2290) MyriaScreenII > (2290) http://myriascreen.com/ > (2290) c1ccc2C(=O)N(C(c3ccccc3)C)C(=O)c2c1[N+](=O)[O-] > (2290) 4-nitro-2-(phenylethyl)benzo[c]azolidine-1,3-dione > (2290) 6 > (2290) 4 > (2290) 1 > (2290) -3.78205394744873 > (2290) 1.552286028862 > (2290) 4 > (2290) 0 $$$$ 12131116032D http://www.chemnavigator.com 8 8 0 0 0 0 0 0 0 0999 V2000 1.8500 0.2300 0.0000 N 0 0 0 0 0 0 0.9300 0.7000 0.0000 C 0 0 0 0 0 0 0.0000 0.2300 0.0000 C 0 0 0 0 0 0 0.0000 -0.6900 0.0000 C 0 0 0 0 0 0 0.9300 -1.1600 0.0000 N 0 0 0 0 0 0 1.8500 -0.6900 0.0000 C 0 0 0 0 0 0 -0.9300 -1.1600 0.0000 N 0 0 0 0 0 0 0.9300 1.6200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 M END > (2291) ST057521 > (2291) C4H6N4 > (2291) 110.118598937988 > (2291) H2SO4, H2O > (2291) 29 > (2291) C > (2291) 8 > (2291) MyriaScreenII > (2291) http://myriascreen.com/ > (2291) n1c(cc(N)nc1)N > (2291) pyrimidine-4,6-diamine > (2291) 4 > (2291) 4 > (2291) 0 > (2291) -1.93572843074799 > (2291) -1.04950428009033 > (2291) 0 > (2291) 4 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 2.5800 0.8700 0.0000 N 0 0 0 0 0 0 0.8500 0.8700 0.0000 C 0 0 0 0 0 0 -0.0100 1.3000 0.0000 C 0 0 0 0 0 0 -0.8800 0.8700 0.0000 C 0 0 0 0 0 0 -0.8800 0.0000 0.0000 O 0 0 0 0 0 0 -1.7400 1.3000 0.0000 O 0 0 0 0 0 0 0.8500 0.0000 0.0000 C 0 0 0 0 0 0 1.7200 -0.4300 0.0000 N 0 0 0 0 0 0 2.5800 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 2 3 1 0 2 7 2 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 1 0 M END > (2292) ST057591 > (2292) C5H6N2O2 > (2292) 126.114921569824 > (2292) HCl > (2292) 29 > (2292) D > (2292) 8 > (2292) MyriaScreenII > (2292) http://myriascreen.com/ > (2292) n1c(CC(=O)O)c[nH]c1 > (2292) 2-imidazol-4-ylacetic acid > (2292) 4 > (2292) 4 > (2292) 3 > (2292) -2.0931613445282 > (2292) -0.560062408447266 > (2292) 2 > (2292) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -3.4600 2.6200 0.0000 N 0 0 0 0 0 0 -4.4500 2.6300 0.0000 N 0 0 0 0 0 0 -4.9700 1.7600 0.0000 C 0 0 0 0 0 0 -5.9700 1.7500 0.0000 Cl 0 0 0 0 0 0 -4.4500 0.8700 0.0000 C 0 0 0 0 0 0 -3.4600 0.8600 0.0000 C 0 0 0 0 0 0 -2.9500 1.7200 0.0000 C 0 0 0 0 0 0 -1.9300 1.7000 0.0000 N 0 0 0 0 0 0 -1.4900 0.8400 0.0000 C 0 0 0 0 0 0 -1.9900 0.0000 0.0000 C 0 0 0 0 0 0 -1.5000 -0.8700 0.0000 C 0 0 0 0 0 0 -0.5400 -0.8800 0.0000 C 0 0 0 0 0 0 -0.0400 -1.7800 0.0000 N 0 0 0 0 0 0 0.9600 -1.7800 0.0000 C 0 0 0 0 0 0 1.4500 -0.9100 0.0000 N 0 0 0 0 0 0 2.4600 -0.9100 0.0000 C 0 0 0 0 0 0 2.9300 -0.0300 0.0000 C 0 0 0 0 0 0 3.9400 -0.0300 0.0000 C 0 0 0 0 0 0 4.4500 -0.8900 0.0000 C 0 0 0 0 0 0 5.4600 -0.8800 0.0000 C 0 0 0 0 0 0 5.9700 -1.7400 0.0000 O 0 0 0 0 0 0 5.9400 -0.0100 0.0000 C 0 0 0 0 0 0 3.9600 -1.7500 0.0000 C 0 0 0 0 0 0 2.9600 -1.7600 0.0000 C 0 0 0 0 0 0 1.4800 -2.6300 0.0000 S 0 0 0 0 0 0 0.0000 -0.0500 0.0000 C 0 0 0 0 0 0 -0.4800 0.8100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 27 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 26 1 0 13 14 1 0 14 15 1 0 14 25 2 0 15 16 1 0 16 17 2 0 16 24 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 23 1 0 20 21 2 0 20 22 1 0 23 24 2 0 26 27 2 0 M END > (2293) ST057717 > (2293) C19H16ClN5OS > (2293) 397.887847900391 > (2293) > (2293) 29 > (2293) E > (2293) 8 > (2293) MyriaScreenII > (2293) http://myriascreen.com/ > (2293) n1nc(Cl)ccc1Nc1ccc(NC(Nc2ccc(C(=O)C)cc2)=S)cc1 > (2293) 1-acetyl-4-{[({4-[(6-chloropyridazin-3-yl)amino]phenyl}amino)thioxomethyl]amin o}benzene > (2293) 6 > (2293) 4 > (2293) 0 > (2293) -4.23248958587646 > (2293) 2.14785718917847 > (2293) 1 > (2293) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 0.7300 -1.4600 0.0000 C 0 0 0 0 0 0 -0.0100 -0.7900 0.0000 C 0 0 0 0 0 0 0.2200 0.1900 0.0000 C 0 0 0 0 0 0 1.1600 0.4800 0.0000 C 0 0 0 0 0 0 1.9000 -0.1900 0.0000 C 0 0 0 0 0 0 1.6900 -1.1600 0.0000 C 0 0 0 0 0 0 2.4300 -1.8400 0.0000 Cl 0 0 0 0 0 0 1.3900 1.4600 0.0000 C 0 0 0 0 0 0 0.6500 2.1300 0.0000 N 0 0 0 0 0 0 0.8700 3.1100 0.0000 N 0 0 0 0 0 0 0.1300 3.7900 0.0000 C 0 0 0 0 0 0 -0.8200 3.4400 0.0000 C 0 0 0 0 0 0 -1.6200 4.0400 0.0000 S 0 0 0 0 0 0 -2.4300 3.4600 0.0000 C 0 0 0 0 0 0 -2.1200 2.4900 0.0000 C 0 0 0 0 0 0 -1.1300 2.4900 0.0000 C 0 0 0 0 0 0 0.3400 4.7700 0.0000 O 0 0 0 0 0 0 -0.9600 -1.0800 0.0000 Br 0 0 0 0 0 0 0.5200 -2.4300 0.0000 O 0 0 0 0 0 0 1.2500 -3.1100 0.0000 C 0 0 0 0 0 0 1.0400 -4.0800 0.0000 C 0 0 0 0 0 0 1.7700 -4.7700 0.0000 O 0 0 0 0 0 0 0.0900 -4.3900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 15 16 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 M END > (2294) ST057839 > (2294) C14H10BrClN2O4S > (2294) 417.667175292969 > (2294) > (2294) 29 > (2294) F > (2294) 8 > (2294) MyriaScreenII > (2294) http://myriascreen.com/ > (2294) c1(c(cc(cc1Cl)/C=N C(c1sccc1)=O)Br)OCC(=O)O > (2294) 2-{4-[(1E)-2-(2-thienylcarbonylamino)-2-azavinyl]-2-bromo-6-chlorophenoxy}acet ic acid > (2294) 6 > (2294) 4 > (2294) 6 > (2294) -4.11743354797363 > (2294) 3.06580567359924 > (2294) 4 > (2294) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 0.8600 1.2500 0.0000 C 0 0 0 0 0 0 0.8600 2.2500 0.0000 N 0 0 0 0 0 0 0.0000 2.7500 0.0000 C 0 0 0 0 0 0 -0.8600 2.2500 0.0000 N 0 0 0 0 0 0 -0.8600 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.7400 0.0000 O 0 0 0 0 0 0 0.0000 3.7500 0.0000 O 0 0 0 0 0 0 1.7300 0.7400 0.0000 O 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.7500 0.0000 N 0 0 0 0 0 0 -0.8600 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -2.2400 0.0000 C 0 0 0 0 0 0 0.8700 -1.7400 0.0000 Br 0 0 0 0 0 0 0.0100 -3.2400 0.0000 C 0 0 0 0 0 0 -0.8600 -3.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -2.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 2 0 2 3 1 0 2 9 2 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 18 2 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (2295) ST058089 > (2295) C11H8BrN3O3 > (2295) 310.10693359375 > (2295) > (2295) 29 > (2295) G > (2295) 8 > (2295) MyriaScreenII > (2295) http://myriascreen.com/ > (2295) C1(/C(NC(=O)NC1=O)=O)=C c1c(Br)cccc1 > (2295) 5-{[(2-bromophenyl)amino]methylene}-1,3-dihydropyrimidine-2,4,6-trione > (2295) 6 > (2295) 4 > (2295) 0 > (2295) -2.95279908180237 > (2295) 0.185336008667946 > (2295) 3 > (2295) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.4900 -0.1200 0.0000 N 0 0 0 0 0 0 -1.1300 -0.9300 0.0000 C 0 0 0 0 0 0 -2.0600 -0.6100 0.0000 C 0 0 0 0 0 0 -2.0300 0.4200 0.0000 C 0 0 0 0 0 0 -1.0800 0.7000 0.0000 N 0 0 0 0 0 0 -2.8700 -1.1900 0.0000 C 0 0 0 0 0 0 -2.7800 -2.2000 0.0000 O 0 0 0 0 0 0 -3.7200 -0.7200 0.0000 O 0 0 0 0 0 0 -0.7500 -1.8600 0.0000 N 0 0 0 0 0 0 0.2500 -1.9900 0.0000 C 0 0 0 0 0 0 0.8700 -1.1800 0.0000 C 0 0 0 0 0 0 0.4800 -0.2900 0.0000 C 0 0 0 0 0 0 1.1200 0.4900 0.0000 C 0 0 0 0 0 0 2.1100 0.3400 0.0000 C 0 0 0 0 0 0 2.7300 1.1300 0.0000 C 0 0 0 0 0 0 2.3700 2.0600 0.0000 C 0 0 0 0 0 0 1.3900 2.2000 0.0000 C 0 0 0 0 0 0 0.7600 1.4200 0.0000 C 0 0 0 0 0 0 3.7200 0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 2 0 2 9 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 2 0 6 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 M END > (2296) ST058343 > (2296) C14H11N3O2 > (2296) 253.260360717773 > (2296) > (2296) 29 > (2296) H > (2296) 8 > (2296) MyriaScreenII > (2296) http://myriascreen.com/ > (2296) n12c(c(C(=O)O)cn1)nccc2c1cc(C)ccc1 > (2296) 7-(3-methylphenyl)-8-hydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid > (2296) 5 > (2296) 4 > (2296) 3 > (2296) -3.86956834793091 > (2296) 2.9033989906311 > (2296) 2 > (2296) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.8400 0.3100 0.0000 C 0 0 0 0 0 0 0.0000 0.7900 0.0000 C 0 0 0 0 0 0 -0.8500 0.3000 0.0000 C 0 0 0 0 0 0 -0.8500 -0.6700 0.0000 C 0 0 0 0 0 0 0.0000 -1.1700 0.0000 C 0 0 0 0 0 0 0.8500 -0.6700 0.0000 C 0 0 0 0 0 0 -0.8500 -1.8200 0.0000 C 0 0 0 0 0 0 0.8600 -1.7600 0.0000 C 0 0 0 0 0 0 -1.7000 0.7800 0.0000 O 0 0 0 0 0 0 0.0000 1.8200 0.0000 Br 0 0 0 0 0 0 1.7000 0.8200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 11 2 0 2 3 1 0 2 10 1 0 3 4 1 0 3 9 2 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 M END > (2297) ST058361 > (2297) C8H11BrO2 > (2297) 219.078140258789 > (2297) > (2297) 29 > (2297) A > (2297) 9 > (2297) MyriaScreenII > (2297) http://myriascreen.com/ > (2297) C1(C(C(=O)CC(C1)(C)C)Br)=O > (2297) 2-bromo-5,5-dimethylcyclohexane-1,3-dione > (2297) 2 > (2297) 4 > (2297) 0 > (2297) -3.08891248703003 > (2297) 1.22044622898102 > (2297) 2 > (2297) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.2100 1.0600 0.0000 N 0 0 0 0 0 0 -3.8100 1.8500 0.0000 C 0 0 0 0 0 0 -4.7600 1.5200 0.0000 N 0 0 0 0 0 0 -4.7300 0.5200 0.0000 N 0 0 0 0 0 0 -3.7700 0.2400 0.0000 N 0 0 0 0 0 0 -2.2000 1.0800 0.0000 C 0 0 0 0 0 0 -1.6800 0.2300 0.0000 C 0 0 0 0 0 0 -0.6700 0.2500 0.0000 C 0 0 0 0 0 0 -0.1500 -0.6000 0.0000 N 0 0 0 0 0 0 0.8400 -0.7600 0.0000 C 0 0 0 0 0 0 1.1800 -1.7000 0.0000 C 0 0 0 0 0 0 2.1600 -1.8500 0.0000 C 0 0 0 0 0 0 2.8000 -1.0900 0.0000 C 0 0 0 0 0 0 2.4400 -0.1500 0.0000 C 0 0 0 0 0 0 1.4600 0.0100 0.0000 C 0 0 0 0 0 0 3.7900 -1.2500 0.0000 C 0 0 0 0 0 0 4.7600 -1.5100 0.0000 N 0 0 0 0 0 0 -0.1900 1.1400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 6 1 0 2 3 2 0 3 4 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 3 0 M END > (2298) ST058363 > (2298) C11H10N6O > (2298) 242.240234375 > (2298) > (2298) 29 > (2298) B > (2298) 9 > (2298) MyriaScreenII > (2298) http://myriascreen.com/ > (2298) n1(nnnc1)CCC(Nc1ccc(cc1)C#N)=O > (2298) N-(4-cyanophenyl)-3-(1,2,3,4-tetraazolyl)propanamide > (2298) 7 > (2298) 4 > (2298) 3 > (2298) -3.13606381416321 > (2298) 0.639103055000305 > (2298) 1 > (2298) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.2200 1.5300 0.0000 N 0 0 0 0 0 0 -2.8300 2.3200 0.0000 C 0 0 0 0 0 0 -3.7800 1.9900 0.0000 N 0 0 0 0 0 0 -3.7500 0.9900 0.0000 N 0 0 0 0 0 0 -2.7900 0.7100 0.0000 N 0 0 0 0 0 0 -1.2200 1.5600 0.0000 C 0 0 0 0 0 0 -0.7000 0.7000 0.0000 C 0 0 0 0 0 0 0.3100 0.7300 0.0000 C 0 0 0 0 0 0 0.8300 -0.1300 0.0000 N 0 0 0 0 0 0 1.8100 -0.2900 0.0000 C 0 0 0 0 0 0 2.1600 -1.2200 0.0000 C 0 0 0 0 0 0 3.1400 -1.3900 0.0000 C 0 0 0 0 0 0 3.7800 -0.6100 0.0000 C 0 0 0 0 0 0 3.4200 0.3200 0.0000 C 0 0 0 0 0 0 2.4400 0.4800 0.0000 C 0 0 0 0 0 0 3.5000 -2.3200 0.0000 Cl 0 0 0 0 0 0 1.5200 -2.0000 0.0000 C 0 0 0 0 0 0 0.7900 1.6100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 6 1 0 2 3 2 0 3 4 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 M END > (2299) ST058365 > (2299) C11H12ClN5O > (2299) 265.702087402344 > (2299) > (2299) 29 > (2299) C > (2299) 9 > (2299) MyriaScreenII > (2299) http://myriascreen.com/ > (2299) n1(nnnc1)CCC(Nc1c(c(ccc1)Cl)C)=O > (2299) N-(3-chloro-2-methylphenyl)-3-(1,2,3,4-tetraazolyl)propanamide > (2299) 6 > (2299) 4 > (2299) 3 > (2299) -3.67570877075195 > (2299) 2.20160412788391 > (2299) 1 > (2299) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.7500 -2.6400 0.0000 C 0 0 0 0 0 0 -0.1200 -2.1400 0.0000 C 0 0 0 0 0 0 -0.1200 -1.1400 0.0000 C 0 0 0 0 0 0 0.7500 -0.6400 0.0000 C 0 0 0 0 0 0 1.6200 -1.1400 0.0000 C 0 0 0 0 0 0 1.6200 -2.1400 0.0000 C 0 0 0 0 0 0 0.7500 0.3600 0.0000 N 0 0 0 0 0 0 -0.0600 0.9500 0.0000 C 0 0 0 0 0 0 0.2500 1.9000 0.0000 C 0 0 0 0 0 0 1.2500 1.9000 0.0000 C 0 0 0 0 0 0 1.7500 2.7700 0.0000 C 0 0 0 0 0 0 1.2500 3.6400 0.0000 F 0 0 0 0 0 0 2.7500 2.7700 0.0000 F 0 0 0 0 0 0 2.6200 3.2700 0.0000 F 0 0 0 0 0 0 1.5600 0.9500 0.0000 N 0 0 0 0 0 0 -0.2500 2.7700 0.0000 C 0 0 0 0 0 0 0.2500 3.6400 0.0000 O 0 0 0 0 0 0 -1.2500 2.7700 0.0000 O 0 0 0 0 0 0 -1.7500 3.6400 0.0000 C 0 0 0 0 0 0 -2.7500 3.6400 0.0000 C 0 0 0 0 0 0 0.7500 -3.6400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 15 1 0 8 9 2 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 2 0 11 12 1 0 11 13 1 0 11 14 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 M END > (2300) ST058416 > (2300) C13H10ClF3N2O2 > (2300) 318.682586669922 > (2300) > (2300) 29 > (2300) D > (2300) 9 > (2300) MyriaScreenII > (2300) http://myriascreen.com/ > (2300) c1(ccc(cc1)n1cc(c(n1)C(F)(F)F)C(=O)OCC)Cl > (2300) ethyl 1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate > (2300) 4 > (2300) 4 > (2300) 3 > (2300) -4.3503851890564 > (2300) 3.99169063568115 > (2300) 2 > (2300) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8800 -0.1500 0.0000 C 0 0 0 0 0 0 -1.5700 -0.8600 0.0000 C 0 0 0 0 0 0 -2.5500 -0.6100 0.0000 C 0 0 0 0 0 0 -2.8200 0.3500 0.0000 I 0 0 0 0 0 0 -3.2400 -1.3200 0.0000 C 0 0 0 0 0 0 -2.9600 -2.2800 0.0000 C 0 0 0 0 0 0 -1.9900 -2.5700 0.0000 C 0 0 0 0 0 0 -1.3000 -1.8200 0.0000 C 0 0 0 0 0 0 0.1200 -0.1500 0.0000 N 0 0 0 0 0 0 0.9200 0.4700 0.0000 C 0 0 0 0 0 0 1.8100 -0.0300 0.0000 C 0 0 0 0 0 0 2.7700 0.2600 0.0000 C 0 0 0 0 0 0 3.2400 1.1700 0.0000 C 0 0 0 0 0 0 2.9500 2.1100 0.0000 C 0 0 0 0 0 0 2.0900 2.5700 0.0000 C 0 0 0 0 0 0 1.1300 2.2900 0.0000 C 0 0 0 0 0 0 0.6500 1.4100 0.0000 C 0 0 0 0 0 0 -1.1600 0.8000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 18 2 0 2 3 1 0 2 8 2 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 10 11 1 0 10 17 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (2301) ST058678 > (2301) C15H20INO > (2301) 357.234405517578 > (2301) > (2301) 29 > (2301) E > (2301) 9 > (2301) MyriaScreenII > (2301) http://myriascreen.com/ > (2301) C(c1c(I)cccc1)(NC1CCCCCCC1)=O > (2301) N-cyclooctyl(2-iodophenyl)carboxamide > (2301) 2 > (2301) 3 > (2301) 2 > (2301) -5.11459398269653 > (2301) 6.15893459320068 > (2301) 1 > (2301) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.5900 -1.2600 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 2.7500 0.0000 C 0 0 0 0 0 0 -1.7400 3.2500 0.0000 O 0 0 0 0 0 0 -3.4700 3.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 O 0 0 0 0 0 0 -1.7200 -1.7500 0.0000 N 0 0 0 0 0 0 -0.8600 -1.2600 0.0000 C 0 0 0 0 0 0 0.0100 -1.7600 0.0000 C 0 0 0 0 0 0 0.8700 -1.2600 0.0000 O 0 0 0 0 0 0 1.7400 -1.7600 0.0000 C 0 0 0 0 0 0 1.7300 -2.7600 0.0000 C 0 0 0 0 0 0 2.6000 -3.2500 0.0000 C 0 0 0 0 0 0 3.4700 -2.7600 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 2 0 6 8 1 0 9 10 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (2302) ST058827 > (2302) C17H17NO3 > (2302) 283.326934814453 > (2302) > (2302) 29 > (2302) F > (2302) 9 > (2302) MyriaScreenII > (2302) http://myriascreen.com/ > (2302) C(c1ccc(cc1)C(=O)C)(=O)NCCOc1ccccc1 > (2302) (4-acetylphenyl)-N-(2-phenoxyethyl)carboxamide > (2302) 4 > (2302) 4 > (2302) 3 > (2302) -4.21063280105591 > (2302) 3.15592741966248 > (2302) 3 > (2302) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.2700 2.0600 0.0000 C 0 0 0 0 0 0 0.2900 1.8600 0.0000 O 0 0 0 0 0 0 1.9300 1.3000 0.0000 N 0 0 0 0 0 0 1.6100 0.3600 0.0000 C 0 0 0 0 0 0 0.6300 0.1600 0.0000 C 0 0 0 0 0 0 0.3100 -0.7800 0.0000 C 0 0 0 0 0 0 0.9700 -1.5400 0.0000 C 0 0 0 0 0 0 1.9600 -1.3400 0.0000 C 0 0 0 0 0 0 2.2700 -0.3900 0.0000 C 0 0 0 0 0 0 3.2500 -0.1900 0.0000 C 0 0 0 0 0 0 0.6600 -2.4900 0.0000 C 0 0 0 0 0 0 -0.3300 -2.6800 0.0000 C 0 0 0 0 0 0 -0.9900 -1.9300 0.0000 C 0 0 0 0 0 0 -1.9700 -2.1300 0.0000 C 0 0 0 0 0 0 -2.2800 -3.0800 0.0000 C 0 0 0 0 0 0 -1.6100 -3.8300 0.0000 C 0 0 0 0 0 0 -0.6300 -3.6300 0.0000 C 0 0 0 0 0 0 -3.2500 -3.3400 0.0000 Cl 0 0 0 0 0 0 1.3200 -3.2300 0.0000 C 0 0 0 0 0 0 1.9800 -3.9800 0.0000 N 0 0 0 0 0 0 -0.6600 -1.0400 0.0000 Cl 0 0 0 0 0 0 1.5900 3.0000 0.0000 C 0 0 0 0 0 0 2.3400 3.6600 0.0000 C 0 0 0 0 0 0 1.3900 3.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 22 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 21 1 0 7 8 1 0 7 11 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 19 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 3 0 22 23 1 0 22 24 1 0 23 24 1 0 M END > (2303) ST058856 > (2303) C19H16Cl2N2O > (2303) 359.254333496094 > (2303) > (2303) 29 > (2303) G > (2303) 9 > (2303) MyriaScreenII > (2303) http://myriascreen.com/ > (2303) C(=O)(Nc1c(cc(c(Cl)c1)C(c1ccc(cc1)Cl)C#N)C)C1CC1 > (2303) N-{5-chloro-4-[(4-chlorophenyl)cyanomethyl]-2-methylphenyl}cyclopropylcarboxam ide > (2303) 3 > (2303) 4 > (2303) 2 > (2303) -5.22373294830322 > (2303) 5.84493541717529 > (2303) 1 > (2303) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.5900 -1.8900 0.0000 N 0 0 0 0 0 0 0.2200 -2.4600 0.0000 C 0 0 0 0 0 0 1.0400 -1.9200 0.0000 C 0 0 0 0 0 0 0.7500 -0.9400 0.0000 C 0 0 0 0 0 0 1.3300 -0.1100 0.0000 C 0 0 0 0 0 0 2.3200 -0.1100 0.0000 N 0 0 0 0 0 0 2.8900 0.7100 0.0000 C 0 0 0 0 0 0 2.5400 1.6200 0.0000 C 0 0 0 0 0 0 3.1400 2.4000 0.0000 C 0 0 0 0 0 0 2.7500 3.3800 0.0000 Cl 0 0 0 0 0 0 4.1100 2.2900 0.0000 C 0 0 0 0 0 0 4.5200 1.4000 0.0000 C 0 0 0 0 0 0 3.8700 0.5700 0.0000 C 0 0 0 0 0 0 0.9200 0.8300 0.0000 O 0 0 0 0 0 0 -0.2700 -1.0000 0.0000 C 0 0 0 0 0 0 0.2500 -3.2000 0.0000 O 0 0 0 0 0 0 -1.4700 -2.1100 0.0000 C 0 0 0 0 0 0 -1.7400 -3.1000 0.0000 C 0 0 0 0 0 0 -2.7900 -3.3800 0.0000 C 0 0 0 0 0 0 -3.5100 -2.6800 0.0000 C 0 0 0 0 0 0 -3.2600 -1.6000 0.0000 C 0 0 0 0 0 0 -2.2600 -1.3700 0.0000 C 0 0 0 0 0 0 -4.5200 -2.9100 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 14 2 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 M END > (2304) ST059190 > (2304) C17H14ClFN2O2 > (2304) 332.761535644531 > (2304) > (2304) 29 > (2304) H > (2304) 9 > (2304) MyriaScreenII > (2304) http://myriascreen.com/ > (2304) N1(C(CC(C1)C(Nc1cc(Cl)ccc1)=O)=O)c1ccc(cc1)F > (2304) N-(3-chlorophenyl)[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carboxamide > (2304) 4 > (2304) 4 > (2304) 1 > (2304) -4.46864557266235 > (2304) 3.76107120513916 > (2304) 2 > (2304) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.8700 -0.4500 0.0000 N 0 0 0 0 0 0 -2.6700 0.2300 0.0000 C 0 0 0 0 0 0 -2.2600 1.1600 0.0000 C 0 0 0 0 0 0 -1.3000 1.0400 0.0000 C 0 0 0 0 0 0 -0.6000 1.7900 0.0000 C 0 0 0 0 0 0 0.3800 1.7900 0.0000 N 0 0 0 0 0 0 1.0400 2.5800 0.0000 C 0 0 0 0 0 0 2.0100 2.4400 0.0000 C 0 0 0 0 0 0 2.6200 3.2100 0.0000 C 0 0 0 0 0 0 2.2600 4.1300 0.0000 C 0 0 0 0 0 0 1.3000 4.2800 0.0000 C 0 0 0 0 0 0 0.6800 3.4900 0.0000 C 0 0 0 0 0 0 2.9000 4.9300 0.0000 F 0 0 0 0 0 0 3.6600 3.0500 0.0000 Cl 0 0 0 0 0 0 -0.8700 2.7800 0.0000 O 0 0 0 0 0 0 -1.1200 0.0300 0.0000 C 0 0 0 0 0 0 -3.6600 0.0200 0.0000 O 0 0 0 0 0 0 -1.9400 -1.4400 0.0000 C 0 0 0 0 0 0 -2.8300 -1.8300 0.0000 C 0 0 0 0 0 0 -2.9200 -2.8200 0.0000 C 0 0 0 0 0 0 -2.0800 -3.3800 0.0000 C 0 0 0 0 0 0 -1.1800 -2.9600 0.0000 C 0 0 0 0 0 0 -1.1500 -1.9300 0.0000 C 0 0 0 0 0 0 -2.1500 -4.4400 0.0000 O 0 0 0 0 0 0 -3.0100 -4.9300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 14 1 0 10 11 2 0 10 13 1 0 11 12 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 1 0 M END > (2305) ST059232 > (2305) C18H16ClFN2O3 > (2305) 362.787811279297 > (2305) > (2305) 29 > (2305) A > (2305) 10 > (2305) MyriaScreenII > (2305) http://myriascreen.com/ > (2305) N1(C(CC(C1)C(Nc1cc(Cl)c(cc1)F)=O)=O)c1ccc(cc1)OC > (2305) N-(3-chloro-4-fluorophenyl)[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carboxami de > (2305) 5 > (2305) 4 > (2305) 1 > (2305) -4.49847078323364 > (2305) 3.48460412025452 > (2305) 3 > (2305) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 1.7800 1.1000 0.0000 C 0 0 0 0 0 0 1.4900 0.1500 0.0000 S 0 0 0 0 0 0 0.5100 0.1400 0.0000 C 0 0 0 0 0 0 0.1900 1.0800 0.0000 N 0 0 0 0 0 0 0.9800 1.6800 0.0000 C 0 0 0 0 0 0 0.9600 2.6800 0.0000 C 0 0 0 0 0 0 -0.1000 -0.6800 0.0000 N 0 0 0 0 0 0 -1.1000 -0.6800 0.0000 C 0 0 0 0 0 0 -1.8200 -1.4100 0.0000 C 0 0 0 0 0 0 -1.6200 -2.3300 0.0000 C 0 0 0 0 0 0 -2.3200 -3.0500 0.0000 C 0 0 0 0 0 0 -2.1000 -4.0500 0.0000 I 0 0 0 0 0 0 -3.2900 -2.7300 0.0000 C 0 0 0 0 0 0 -3.5000 -1.7900 0.0000 C 0 0 0 0 0 0 -2.7800 -1.1000 0.0000 C 0 0 0 0 0 0 -1.3100 0.3100 0.0000 O 0 0 0 0 0 0 2.7500 1.4400 0.0000 C 0 0 0 0 0 0 2.9200 2.4200 0.0000 O 0 0 0 0 0 0 3.5100 0.8400 0.0000 O 0 0 0 0 0 0 3.3300 -0.1600 0.0000 C 0 0 0 0 0 0 4.1100 -0.8100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 17 1 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 2 0 9 15 1 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 M END > (2306) ST059463 > (2306) C14H13IN2O3S > (2306) 416.239379882813 > (2306) > (2306) 29 > (2306) B > (2306) 10 > (2306) MyriaScreenII > (2306) http://myriascreen.com/ > (2306) c1(sc(NC(c2cc(I)ccc2)=O)nc1C)C(=O)OCC > (2306) ethyl 2-[(3-iodophenyl)carbonylamino]-4-methyl-1,3-thiazole-5-carboxylate > (2306) 5 > (2306) 4 > (2306) 4 > (2306) -4.64972686767578 > (2306) 4.12027168273926 > (2306) 3 > (2306) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.5400 -0.4300 0.0000 N 0 0 0 0 0 0 -2.3400 0.2500 0.0000 C 0 0 0 0 0 0 -1.9200 1.1800 0.0000 C 0 0 0 0 0 0 -0.9600 1.0600 0.0000 C 0 0 0 0 0 0 -0.2700 1.8100 0.0000 C 0 0 0 0 0 0 0.7200 1.8100 0.0000 N 0 0 0 0 0 0 1.3900 2.6000 0.0000 C 0 0 0 0 0 0 1.0500 3.4900 0.0000 N 0 0 0 0 0 0 1.7000 4.2500 0.0000 C 0 0 0 0 0 0 2.6400 4.1100 0.0000 C 0 0 0 0 0 0 3.3200 4.9200 0.0000 Cl 0 0 0 0 0 0 2.9900 3.1700 0.0000 C 0 0 0 0 0 0 2.3600 2.4000 0.0000 C 0 0 0 0 0 0 -0.5300 2.8100 0.0000 O 0 0 0 0 0 0 -0.7800 0.0500 0.0000 C 0 0 0 0 0 0 -3.3200 0.0400 0.0000 O 0 0 0 0 0 0 -1.6000 -1.4200 0.0000 C 0 0 0 0 0 0 -2.5000 -1.8100 0.0000 C 0 0 0 0 0 0 -2.5900 -2.8100 0.0000 C 0 0 0 0 0 0 -1.7400 -3.3600 0.0000 C 0 0 0 0 0 0 -0.8400 -2.9400 0.0000 C 0 0 0 0 0 0 -0.8100 -1.9100 0.0000 C 0 0 0 0 0 0 -1.8200 -4.4200 0.0000 O 0 0 0 0 0 0 -2.6700 -4.9200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 14 2 0 6 7 1 0 7 8 1 0 7 13 2 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 M END > (2307) ST059508 > (2307) C17H16ClN3O3 > (2307) 345.78515625 > (2307) > (2307) 29 > (2307) C > (2307) 10 > (2307) MyriaScreenII > (2307) http://myriascreen.com/ > (2307) N1(C(CC(C1)C(Nc1ncc(cc1)Cl)=O)=O)c1ccc(cc1)OC > (2307) N-(5-chloro(2-pyridyl))[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carboxamide > (2307) 6 > (2307) 4 > (2307) 1 > (2307) -4.06670188903809 > (2307) 2.0216748714447 > (2307) 3 > (2307) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.8800 -0.6100 0.0000 N 0 0 0 0 0 0 -2.6900 0.0700 0.0000 C 0 0 0 0 0 0 -2.2700 1.0000 0.0000 C 0 0 0 0 0 0 -1.3100 0.8800 0.0000 C 0 0 0 0 0 0 -0.6100 1.6300 0.0000 C 0 0 0 0 0 0 0.3700 1.6300 0.0000 N 0 0 0 0 0 0 1.0400 2.4300 0.0000 C 0 0 0 0 0 0 1.9900 2.2900 0.0000 C 0 0 0 0 0 0 2.6600 3.0500 0.0000 C 0 0 0 0 0 0 2.2900 3.9600 0.0000 C 0 0 0 0 0 0 1.3300 4.1400 0.0000 C 0 0 0 0 0 0 0.7000 3.3700 0.0000 C 0 0 0 0 0 0 0.9700 5.0900 0.0000 Cl 0 0 0 0 0 0 3.6700 2.9100 0.0000 Cl 0 0 0 0 0 0 -0.8800 2.6200 0.0000 O 0 0 0 0 0 0 -1.1300 -0.1200 0.0000 C 0 0 0 0 0 0 -3.6700 -0.1300 0.0000 O 0 0 0 0 0 0 -1.9500 -1.6000 0.0000 C 0 0 0 0 0 0 -2.8500 -1.9900 0.0000 C 0 0 0 0 0 0 -2.9300 -2.9800 0.0000 C 0 0 0 0 0 0 -2.0900 -3.5400 0.0000 C 0 0 0 0 0 0 -1.1900 -3.1200 0.0000 C 0 0 0 0 0 0 -1.1600 -2.0900 0.0000 C 0 0 0 0 0 0 -2.1600 -4.6000 0.0000 O 0 0 0 0 0 0 -3.0200 -5.0900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 11 13 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 1 0 M END > (2308) ST059513 > (2308) C18H16Cl2N2O3 > (2308) 379.242126464844 > (2308) > (2308) 29 > (2308) D > (2308) 10 > (2308) MyriaScreenII > (2308) http://myriascreen.com/ > (2308) N1(C(CC(C1)C(Nc1cc(Cl)cc(c1)Cl)=O)=O)c1ccc(cc1)OC > (2308) N-(3,5-dichlorophenyl)[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carboxamide > (2308) 5 > (2308) 4 > (2308) 1 > (2308) -4.76717615127563 > (2308) 4.13570404052734 > (2308) 3 > (2308) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.4000 -0.5200 0.0000 N 0 0 0 0 0 0 -2.2000 0.1600 0.0000 C 0 0 0 0 0 0 -1.7800 1.0900 0.0000 C 0 0 0 0 0 0 -0.8200 0.9700 0.0000 C 0 0 0 0 0 0 -0.1300 1.7200 0.0000 C 0 0 0 0 0 0 0.8600 1.7200 0.0000 N 0 0 0 0 0 0 1.4300 2.5600 0.0000 C 0 0 0 0 0 0 2.4000 2.4600 0.0000 C 0 0 0 0 0 0 3.0200 3.2500 0.0000 C 0 0 0 0 0 0 2.6100 4.1700 0.0000 C 0 0 0 0 0 0 3.1900 5.0100 0.0000 I 0 0 0 0 0 0 1.6300 4.2700 0.0000 C 0 0 0 0 0 0 1.0300 3.4500 0.0000 C 0 0 0 0 0 0 -0.4000 2.7200 0.0000 O 0 0 0 0 0 0 -0.6400 -0.0300 0.0000 C 0 0 0 0 0 0 -3.1900 -0.0400 0.0000 O 0 0 0 0 0 0 -1.4600 -1.5100 0.0000 C 0 0 0 0 0 0 -2.3600 -1.9000 0.0000 C 0 0 0 0 0 0 -2.4600 -2.9100 0.0000 C 0 0 0 0 0 0 -1.6000 -3.4600 0.0000 C 0 0 0 0 0 0 -0.7100 -3.0400 0.0000 C 0 0 0 0 0 0 -0.6700 -2.0000 0.0000 C 0 0 0 0 0 0 -1.6800 -4.5200 0.0000 O 0 0 0 0 0 0 -2.5400 -5.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 14 2 0 6 7 1 0 7 8 1 0 7 13 2 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 M END > (2309) ST059516 > (2309) C18H17IN2O3 > (2309) 436.249114990234 > (2309) > (2309) 29 > (2309) E > (2309) 10 > (2309) MyriaScreenII > (2309) http://myriascreen.com/ > (2309) N1(C(CC(C1)C(Nc1ccc(cc1)I)=O)=O)c1ccc(cc1)OC > (2309) N-(4-iodophenyl)[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carboxamide > (2309) 5 > (2309) 4 > (2309) 1 > (2309) -4.86002063751221 > (2309) 4.2882022857666 > (2309) 3 > (2309) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.4800 -0.4600 0.0000 N 0 0 0 0 0 0 -2.2800 0.2200 0.0000 C 0 0 0 0 0 0 -1.8600 1.1500 0.0000 C 0 0 0 0 0 0 -0.9000 1.0400 0.0000 C 0 0 0 0 0 0 -0.2100 1.7800 0.0000 C 0 0 0 0 0 0 0.7700 1.7800 0.0000 N 0 0 0 0 0 0 1.4000 2.6200 0.0000 C 0 0 0 0 0 0 2.3600 2.4500 0.0000 C 0 0 0 0 0 0 2.9900 3.2000 0.0000 C 0 0 0 0 0 0 2.6200 4.1600 0.0000 C 0 0 0 0 0 0 1.6300 4.3100 0.0000 C 0 0 0 0 0 0 1.0200 3.5100 0.0000 C 0 0 0 0 0 0 3.2600 4.9400 0.0000 Cl 0 0 0 0 0 0 2.7200 1.5200 0.0000 Cl 0 0 0 0 0 0 -0.4800 2.7800 0.0000 O 0 0 0 0 0 0 -0.7200 0.0200 0.0000 C 0 0 0 0 0 0 -3.2600 0.0100 0.0000 O 0 0 0 0 0 0 -1.5400 -1.4400 0.0000 C 0 0 0 0 0 0 -2.4400 -1.8400 0.0000 C 0 0 0 0 0 0 -2.5300 -2.8300 0.0000 C 0 0 0 0 0 0 -1.6800 -3.3900 0.0000 C 0 0 0 0 0 0 -0.7900 -2.9700 0.0000 C 0 0 0 0 0 0 -0.7500 -1.9300 0.0000 C 0 0 0 0 0 0 -1.7600 -4.4500 0.0000 O 0 0 0 0 0 0 -2.6100 -4.9400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 8 14 1 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 1 0 M END > (2310) ST059522 > (2310) C18H16Cl2N2O3 > (2310) 379.242126464844 > (2310) > (2310) 29 > (2310) F > (2310) 10 > (2310) MyriaScreenII > (2310) http://myriascreen.com/ > (2310) N1(C(CC(C1)C(Nc1c(cc(cc1)Cl)Cl)=O)=O)c1ccc(cc1)OC > (2310) N-(2,4-dichlorophenyl)[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carboxamide > (2310) 5 > (2310) 4 > (2310) 1 > (2310) -4.70466327667236 > (2310) 3.9382905960083 > (2310) 3 > (2310) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 O 0 0 0 0 0 0 0.4300 0.0000 0.0000 O 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 14 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (2311) ST059627 > (2311) C11H15NO2 > (2311) 193.245635986328 > (2311) > (2311) 29 > (2311) G > (2311) 10 > (2311) MyriaScreenII > (2311) http://myriascreen.com/ > (2311) c1(ccc(cc1)C(OCCCC)=O)N > (2311) butyl 4-aminobenzoate > (2311) 3 > (2311) 4 > (2311) 4 > (2311) -3.70997714996338 > (2311) 3.18505930900574 > (2311) 2 > (2311) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 1.5000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 O 0 0 0 0 0 0 1.3000 -1.5000 0.0000 O 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 11 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 7 1 0 5 6 1 0 8 9 2 0 8 10 1 0 M END > (2312) ST059633 > (2312) C8H9NO2 > (2312) 151.164993286133 > (2312) > (2312) 29 > (2312) H > (2312) 10 > (2312) MyriaScreenII > (2312) http://myriascreen.com/ > (2312) c1(cc(c(cc1)C)C(=O)O)N > (2312) 5-amino-2-methylbenzoic acid > (2312) 3 > (2312) 4 > (2312) 2 > (2312) -2.86705732345581 > (2312) 1.56974685192108 > (2312) 2 > (2312) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 1.8700 0.4900 0.0000 C 0 0 0 0 0 0 1.5700 -0.4400 0.0000 S 0 0 0 0 0 0 0.5900 -0.4600 0.0000 C 0 0 0 0 0 0 0.2700 0.4900 0.0000 N 0 0 0 0 0 0 1.0600 1.0900 0.0000 C 0 0 0 0 0 0 1.0400 2.0800 0.0000 C 0 0 0 0 0 0 -0.0200 -1.2800 0.0000 N 0 0 0 0 0 0 -1.0200 -1.2800 0.0000 C 0 0 0 0 0 0 -1.8300 -1.8900 0.0000 C 0 0 0 0 0 0 -2.7200 -1.4300 0.0000 C 0 0 0 0 0 0 -2.7800 -0.4300 0.0000 Cl 0 0 0 0 0 0 -3.5800 -1.9800 0.0000 C 0 0 0 0 0 0 -3.4400 -3.0300 0.0000 C 0 0 0 0 0 0 -2.6100 -3.4500 0.0000 C 0 0 0 0 0 0 -1.7700 -2.8800 0.0000 C 0 0 0 0 0 0 -1.3700 -0.3800 0.0000 O 0 0 0 0 0 0 2.8400 0.8300 0.0000 C 0 0 0 0 0 0 3.0200 1.8000 0.0000 O 0 0 0 0 0 0 3.5800 0.2100 0.0000 O 0 0 0 0 0 0 3.3900 -0.7900 0.0000 C 0 0 0 0 0 0 4.1800 -1.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 17 1 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 M END > (2313) ST059650 > (2313) C14H13ClN2O3S > (2313) 324.78759765625 > (2313) > (2313) 29 > (2313) A > (2313) 11 > (2313) MyriaScreenII > (2313) http://myriascreen.com/ > (2313) c1(sc(NC(c2c(Cl)cccc2)=O)nc1C)C(=O)OCC > (2313) ethyl 2-[(2-chlorophenyl)carbonylamino]-4-methyl-1,3-thiazole-5-carboxylate > (2313) 5 > (2313) 4 > (2313) 4 > (2313) -4.27646017074585 > (2313) 3.3010528087616 > (2313) 3 > (2313) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.3500 -0.1400 0.0000 N 0 0 0 0 0 0 -2.1500 0.5500 0.0000 C 0 0 0 0 0 0 -1.7300 1.4700 0.0000 C 0 0 0 0 0 0 -0.7700 1.3600 0.0000 C 0 0 0 0 0 0 -0.0800 2.1100 0.0000 C 0 0 0 0 0 0 0.9100 2.1100 0.0000 N 0 0 0 0 0 0 1.5400 2.9000 0.0000 C 0 0 0 0 0 0 2.5000 2.7600 0.0000 C 0 0 0 0 0 0 2.8600 1.8300 0.0000 Cl 0 0 0 0 0 0 3.1300 3.5300 0.0000 C 0 0 0 0 0 0 2.7700 4.4700 0.0000 C 0 0 0 0 0 0 1.7500 4.6200 0.0000 C 0 0 0 0 0 0 1.1600 3.7900 0.0000 C 0 0 0 0 0 0 -0.3400 3.1000 0.0000 O 0 0 0 0 0 0 -0.5900 0.3400 0.0000 C 0 0 0 0 0 0 -3.1300 0.3300 0.0000 O 0 0 0 0 0 0 -1.4100 -1.1200 0.0000 C 0 0 0 0 0 0 -2.3100 -1.5200 0.0000 C 0 0 0 0 0 0 -2.3900 -2.5100 0.0000 C 0 0 0 0 0 0 -1.5500 -3.0700 0.0000 C 0 0 0 0 0 0 -0.6500 -2.6500 0.0000 C 0 0 0 0 0 0 -0.6200 -1.6100 0.0000 C 0 0 0 0 0 0 -1.6200 -4.1200 0.0000 O 0 0 0 0 0 0 -2.4800 -4.6200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 14 2 0 6 7 1 0 7 8 1 0 7 13 2 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 M END > (2314) ST059704 > (2314) C18H17ClN2O3 > (2314) 344.79736328125 > (2314) > (2314) 29 > (2314) B > (2314) 11 > (2314) MyriaScreenII > (2314) http://myriascreen.com/ > (2314) N1(C(CC(C1)C(Nc1c(Cl)cccc1)=O)=O)c1ccc(cc1)OC > (2314) N-(2-chlorophenyl)[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carboxamide > (2314) 5 > (2314) 4 > (2314) 1 > (2314) -4.47786331176758 > (2314) 3.45322895050049 > (2314) 3 > (2314) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.3400 -0.6300 0.0000 N 0 0 0 0 0 0 -2.1400 0.0600 0.0000 C 0 0 0 0 0 0 -1.7200 0.9900 0.0000 C 0 0 0 0 0 0 -0.7600 0.8700 0.0000 C 0 0 0 0 0 0 -0.0600 1.6200 0.0000 C 0 0 0 0 0 0 0.9200 1.6200 0.0000 N 0 0 0 0 0 0 1.5000 2.4400 0.0000 C 0 0 0 0 0 0 1.1500 3.3500 0.0000 C 0 0 0 0 0 0 1.7400 4.1300 0.0000 C 0 0 0 0 0 0 1.3600 5.1100 0.0000 Cl 0 0 0 0 0 0 2.7100 4.0200 0.0000 C 0 0 0 0 0 0 3.1200 3.1300 0.0000 C 0 0 0 0 0 0 2.4700 2.3000 0.0000 C 0 0 0 0 0 0 -0.3300 2.6100 0.0000 O 0 0 0 0 0 0 -0.5800 -0.1300 0.0000 C 0 0 0 0 0 0 -3.1200 -0.1400 0.0000 O 0 0 0 0 0 0 -1.4000 -1.6100 0.0000 C 0 0 0 0 0 0 -2.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -2.3800 -3.0000 0.0000 C 0 0 0 0 0 0 -1.5400 -3.5500 0.0000 C 0 0 0 0 0 0 -0.6400 -3.1400 0.0000 C 0 0 0 0 0 0 -0.6100 -2.1000 0.0000 C 0 0 0 0 0 0 -1.6100 -4.6100 0.0000 O 0 0 0 0 0 0 -2.4700 -5.1100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 14 2 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 M END > (2315) ST059817 > (2315) C18H17ClN2O3 > (2315) 344.79736328125 > (2315) > (2315) 29 > (2315) C > (2315) 11 > (2315) MyriaScreenII > (2315) http://myriascreen.com/ > (2315) N1(C(CC(C1)C(Nc1cc(Cl)ccc1)=O)=O)c1ccc(cc1)OC > (2315) N-(3-chlorophenyl)[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carboxamide > (2315) 5 > (2315) 4 > (2315) 1 > (2315) -4.52527666091919 > (2315) 3.60270428657532 > (2315) 3 > (2315) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -5.2000 2.0200 0.0000 C 0 0 0 0 0 0 -4.3200 2.5200 0.0000 C 0 0 0 0 0 0 -3.4700 2.0200 0.0000 C 0 0 0 0 0 0 -3.4700 1.0200 0.0000 C 0 0 0 0 0 0 -4.3200 0.5300 0.0000 C 0 0 0 0 0 0 -5.1900 1.0200 0.0000 C 0 0 0 0 0 0 -6.0400 0.5000 0.0000 Cl 0 0 0 0 0 0 -2.5700 0.5000 0.0000 N 0 0 0 0 0 0 -1.7100 1.0200 0.0000 C 0 0 0 0 0 0 -0.8600 0.5300 0.0000 C 0 0 0 0 0 0 0.0100 1.0200 0.0000 C 0 0 0 0 0 0 0.8600 0.5300 0.0000 N 0 0 0 0 0 0 0.8600 -0.4900 0.0000 C 0 0 0 0 0 0 1.7100 -0.9900 0.0000 C 0 0 0 0 0 0 2.5900 -0.4900 0.0000 N 0 0 0 0 0 0 3.4600 -0.9900 0.0000 C 0 0 0 0 0 0 3.4600 -1.9900 0.0000 C 0 0 0 0 0 0 4.3100 -2.4900 0.0000 C 0 0 0 0 0 0 5.1700 -2.0000 0.0000 C 0 0 0 0 0 0 5.1900 -0.9900 0.0000 C 0 0 0 0 0 0 4.3200 -0.4900 0.0000 C 0 0 0 0 0 0 6.0400 -2.5200 0.0000 Cl 0 0 0 0 0 0 2.5900 0.5300 0.0000 C 0 0 0 0 0 0 1.7200 1.0200 0.0000 C 0 0 0 0 0 0 -1.7100 2.0200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 9 25 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 24 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 23 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 23 24 1 0 M END > (2316) ST059858 > (2316) C19H21Cl2N3O > (2316) 378.300750732422 > (2316) > (2316) 29 > (2316) D > (2316) 11 > (2316) MyriaScreenII > (2316) http://myriascreen.com/ > (2316) c1ccc(NC(CCN2CCN(c3ccc(cc3)Cl)CC2)=O)cc1Cl > (2316) N-(3-chlorophenyl)-3-[4-(4-chlorophenyl)piperazinyl]propanamide > (2316) 4 > (2316) 4 > (2316) 2 > (2316) -5.04147577285767 > (2316) 4.69804382324219 > (2316) 1 > (2316) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.0100 0.5100 0.0000 N 0 0 0 0 0 0 -0.0100 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5100 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0100 0.0000 O 0 0 0 0 0 0 -2.6100 1.0000 0.0000 C 0 0 0 0 0 0 -3.4700 0.5100 0.0000 C 0 0 0 0 0 0 -3.4700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6100 -1.0000 0.0000 C 0 0 0 0 0 0 -0.0200 -1.5200 0.0000 C 0 0 0 0 0 0 0.8300 -2.0300 0.0000 C 0 0 0 0 0 0 1.7000 -1.5600 0.0000 Cl 0 0 0 0 0 0 0.7800 -3.0200 0.0000 C 0 0 0 0 0 0 -0.0700 -3.5100 0.0000 C 0 0 0 0 0 0 -0.9200 -3.0000 0.0000 C 0 0 0 0 0 0 -0.9100 -2.0000 0.0000 C 0 0 0 0 0 0 0.8500 1.0000 0.0000 C 0 0 0 0 0 0 0.8600 1.9900 0.0000 C 0 0 0 0 0 0 1.7300 2.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.9900 0.0000 C 0 0 0 0 0 0 2.5900 0.9900 0.0000 C 0 0 0 0 0 0 1.7200 0.4900 0.0000 C 0 0 0 0 0 0 3.4600 2.5000 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 12 18 2 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 22 25 1 0 23 24 1 0 M END > (2317) ST059942 > (2317) C20H14ClFN2O > (2317) 352.795135498047 > (2317) > (2317) 29 > (2317) E > (2317) 11 > (2317) MyriaScreenII > (2317) http://myriascreen.com/ > (2317) N1(C(Nc2c(C1=O)cccc2)c1c(Cl)cccc1)c1ccc(cc1)F > (2317) 2-(2-chlorophenyl)-3-(4-fluorophenyl)-1,2,3-trihydroquinazolin-4-one > (2317) 3 > (2317) 4 > (2317) 1 > (2317) -4.9941520690918 > (2317) 4.90223693847656 > (2317) 1 > (2317) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 2.2400 0.8300 0.0000 C 0 0 0 0 0 0 1.2200 0.8500 0.0000 C 0 0 0 0 0 0 0.7200 1.7100 0.0000 N 0 0 0 0 0 0 -0.2800 1.7200 0.0000 C 0 0 0 0 0 0 -0.7900 0.8500 0.0000 C 0 0 0 0 0 0 -1.7800 0.8500 0.0000 C 0 0 0 0 0 0 -2.2800 -0.0100 0.0000 C 0 0 0 0 0 0 -3.2800 0.0000 0.0000 C 0 0 0 0 0 0 -3.7800 -0.8600 0.0000 C 0 0 0 0 0 0 -3.2800 -1.7200 0.0000 N 0 0 0 0 0 0 -3.7800 -2.5800 0.0000 C 0 0 0 0 0 0 -4.7800 -2.5800 0.0000 C 0 0 0 0 0 0 -5.2800 -1.7100 0.0000 C 0 0 0 0 0 0 -4.7800 -0.8600 0.0000 C 0 0 0 0 0 0 -2.2800 1.7200 0.0000 C 0 0 0 0 0 0 -1.7800 2.5800 0.0000 C 0 0 0 0 0 0 -0.7800 2.5800 0.0000 C 0 0 0 0 0 0 0.6900 0.0200 0.0000 O 0 0 0 0 0 0 2.7700 1.6600 0.0000 C 0 0 0 0 0 0 3.7600 1.6300 0.0000 C 0 0 0 0 0 0 4.2400 0.7600 0.0000 C 0 0 0 0 0 0 3.7100 -0.0700 0.0000 C 0 0 0 0 0 0 2.7200 -0.0400 0.0000 C 0 0 0 0 0 0 4.2200 -0.9700 0.0000 F 0 0 0 0 0 0 5.2800 0.7300 0.0000 F 0 0 0 0 0 0 2.2700 2.5600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 23 2 0 2 3 1 0 2 18 2 0 3 4 1 0 4 5 1 0 4 17 2 0 5 6 2 0 6 7 1 0 6 15 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 16 17 1 0 19 20 2 0 19 26 1 0 20 21 1 0 21 22 2 0 21 25 1 0 22 23 1 0 22 24 1 0 M END > (2318) ST060067 > (2318) C20H15ClF2N2O > (2318) 372.801483154297 > (2318) > (2318) 29 > (2318) F > (2318) 11 > (2318) MyriaScreenII > (2318) http://myriascreen.com/ > (2318) c1(C(Nc2cc(CCc3ncccc3)ccc2)=O)c(cc(c(c1)F)F)Cl > (2318) (2-chloro-4,5-difluorophenyl)-N-[3-(2-(2-pyridyl)ethyl)phenyl]carboxamide > (2318) 3 > (2318) 4 > (2318) 4 > (2318) -5.02367401123047 > (2318) 5.05239295959473 > (2318) 1 > (2318) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 2.6000 0.4900 0.0000 C 0 0 0 0 0 0 1.7300 0.9900 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.4900 0.0000 C 0 0 0 0 0 0 3.4600 1.9900 0.0000 C 0 0 0 0 0 0 3.4600 0.9900 0.0000 C 0 0 0 0 0 0 2.6100 3.4900 0.0000 Cl 0 0 0 0 0 0 0.8600 2.4900 0.0000 Cl 0 0 0 0 0 0 3.4700 -1.0000 0.0000 O 0 0 0 0 0 0 1.7400 -1.0000 0.0000 N 0 0 0 0 0 0 0.8700 -0.5100 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8600 -0.5100 0.0000 O 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.4900 0.0000 C 0 0 0 0 0 0 -3.4700 -0.9900 0.0000 C 0 0 0 0 0 0 -3.4700 -1.9900 0.0000 C 0 0 0 0 0 0 -2.6100 -2.4900 0.0000 C 0 0 0 0 0 0 -1.7400 -1.9900 0.0000 C 0 0 0 0 0 0 -2.6100 -3.4900 0.0000 C 0 0 0 0 0 0 -2.5900 0.5100 0.0000 C 0 0 0 0 0 0 -1.7300 1.0100 0.0000 C 0 0 0 0 0 0 -3.4600 1.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 22 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 22 23 1 0 22 24 1 0 M END > (2319) ST060085 > (2319) C19H21Cl2NO2 > (2319) 366.286682128906 > (2319) > (2319) 29 > (2319) G > (2319) 11 > (2319) MyriaScreenII > (2319) http://myriascreen.com/ > (2319) C(c1cc(Cl)c(cc1)Cl)(=O)NCCOc1c(ccc(c1)C)C(C)C > (2319) (3,4-dichlorophenyl)-N-{2-[5-methyl-2-(methylethyl)phenoxy]ethyl}carboxamide > (2319) 3 > (2319) 3 > (2319) 6 > (2319) -5.55151176452637 > (2319) 6.64631271362305 > (2319) 2 > (2319) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -1.2900 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4400 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5100 0.0000 C 0 0 0 0 0 0 0.4400 0.4900 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 N 0 0 0 0 0 0 1.3000 1.0000 0.0000 Cl 0 0 0 0 0 0 -0.4400 -2.0000 0.0000 C 0 0 0 0 0 0 -1.1500 -2.7100 0.0000 O 0 0 0 0 0 0 0.4200 -2.5000 0.0000 O 0 0 0 0 0 0 1.2900 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 9 10 2 0 9 11 1 0 11 12 1 0 M END > (2320) ST060478 > (2320) C8H8ClNO2 > (2320) 185.609756469727 > (2320) > (2320) 29 > (2320) H > (2320) 11 > (2320) MyriaScreenII > (2320) http://myriascreen.com/ > (2320) c1c(N)c(Cl)cc(c1)C(=O)OC > (2320) methyl 4-amino-3-chlorobenzoate > (2320) 3 > (2320) 4 > (2320) 2 > (2320) -3.22428846359253 > (2320) 2.24553561210632 > (2320) 2 > (2320) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -1.4500 0.0000 C 0 0 0 0 0 0 0.8400 -1.9400 0.0000 N 0 0 0 0 0 0 1.6800 -1.4500 0.0000 C 0 0 0 0 0 0 1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 0.8400 0.0000 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 1.4500 0.0000 C 0 0 0 0 0 0 1.6800 2.4200 0.0000 C 0 0 0 0 0 0 0.8400 2.9100 0.0000 C 0 0 0 0 0 0 0.0000 2.4200 0.0000 C 0 0 0 0 0 0 0.0000 1.4500 0.0000 C 0 0 0 0 0 0 2.5200 0.0000 0.0000 C 0 0 0 0 0 0 3.3600 -0.4800 0.0000 N 0 0 0 0 0 0 2.5200 -1.9400 0.0000 N 0 0 0 0 0 0 -0.8400 -1.9400 0.0000 C 0 0 0 0 0 0 -1.6800 -1.4500 0.0000 O 0 0 0 0 0 0 -2.5200 -1.9400 0.0000 C 0 0 0 0 0 0 -2.5200 -2.9100 0.0000 C 0 0 0 0 0 0 -0.8400 -2.9100 0.0000 C 0 0 0 0 0 0 -3.3600 -1.4500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 2 0 5 13 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 3 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 M END > (2321) R430382 > (2321) C17H13N3O > (2321) 275.309844970703 > (2321) > (2321) 30 > (2321) A > (2321) 2 > (2321) MyriaScreenII > (2321) http://myriascreen.com/ > (2321) c1c(nc(c(c1c1ccccc1)C#N)N)c1oc(cc1)C > (2321) 2-amino-6-(5-methyl(2-furyl))-4-phenylpyridine-3-carbonitrile > (2321) 4 > (2321) 4 > (2321) 1 > (2321) -4.31211948394775 > (2321) 3.72226333618164 > (2321) 1 > (2321) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -2.9100 0.0000 0.0000 C 0 0 0 0 0 0 -2.9100 -0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 -1.4400 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 -1.2500 0.0000 0.0000 C 0 0 0 0 0 0 -2.0800 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 0.4200 -0.9600 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4400 0.0000 S 0 0 0 0 0 0 1.2500 -1.4400 0.0000 N 0 0 0 0 0 0 2.0800 -0.9600 0.0000 C 0 0 0 0 0 0 2.0800 0.0000 0.0000 N 0 0 0 0 0 0 1.2500 0.4800 0.0000 C 0 0 0 0 0 0 1.2500 1.4400 0.0000 O 0 0 0 0 0 0 2.9100 0.4800 0.0000 N 0 0 0 0 0 0 2.9100 -1.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 1 0 12 15 1 0 13 14 2 0 M END > (2322) R430420 > (2322) C10H11N3O2S > (2322) 237.282363891602 > (2322) > (2322) 30 > (2322) B > (2322) 2 > (2322) MyriaScreenII > (2322) http://myriascreen.com/ > (2322) C1CCc2c(C1)c1c(s2)[nH]c(n(c1=O)N)=O > (2322) 3-amino-1,3,5,6,7,8-hexahydrobenzo[b]thiopheno[2,3-d]pyrimidine-2,4-dione > (2322) 5 > (2322) 4 > (2322) 0 > (2322) -2.92545199394226 > (2322) 0.43891978263855 > (2322) 2 > (2322) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -2.5000 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5000 -1.2000 0.0000 C 0 0 0 0 0 0 -1.6600 -1.6800 0.0000 C 0 0 0 0 0 0 -0.8300 -1.2000 0.0000 C 0 0 0 0 0 0 -0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6600 0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -1.2000 0.0000 C 0 0 0 0 0 0 0.0000 -1.6800 0.0000 S 0 0 0 0 0 0 1.6600 -1.6800 0.0000 N 0 0 0 0 0 0 2.5000 -1.2000 0.0000 C 0 0 0 0 0 0 2.5000 -0.2400 0.0000 N 0 0 0 0 0 0 1.6600 0.2400 0.0000 C 0 0 0 0 0 0 1.6600 1.2000 0.0000 N 0 0 0 0 0 0 2.5000 1.6800 0.0000 C 0 0 0 0 0 0 0.8300 1.6800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 1 0 M END > (2323) R430455 > (2323) C12H15N3S > (2323) 233.337326049805 > (2323) > (2323) 30 > (2323) C > (2323) 2 > (2323) MyriaScreenII > (2323) http://myriascreen.com/ > (2323) C1CCc2c(C1)c1c(s2)ncnc1N(C)C > (2323) dimethyl-5,6,7,8-tetrahydrobenzo[b]thiopheno[3,2-e]pyrimidin-4-ylamine > (2323) 3 > (2323) 4 > (2323) 0 > (2323) -4.24006748199463 > (2323) 3.64890003204346 > (2323) 0 > (2323) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.5000 0.0000 O 0 0 0 0 0 0 0.0000 2.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 18 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 18 19 2 0 18 20 1 0 M END > (2324) R433160 > (2324) C17H13NO2 > (2324) 263.295745849609 > (2324) > (2324) 30 > (2324) D > (2324) 2 > (2324) MyriaScreenII > (2324) http://myriascreen.com/ > (2324) c1ccc2c(c1)c(cc(n2)c1cccc(c1)C)C(=O)O > (2324) 2-(3-methylphenyl)quinoline-4-carboxylic acid > (2324) 3 > (2324) 4 > (2324) 3 > (2324) -4.63015460968018 > (2324) 4.97011470794678 > (2324) 2 > (2324) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.5500 -4.5500 0.0000 S 0 0 0 0 0 0 -0.2300 -3.6500 0.0000 C 0 0 0 0 0 0 0.7200 -3.4800 0.0000 C 0 0 0 0 0 0 1.0100 -5.1200 0.0000 C 0 0 0 0 0 0 0.0600 -5.2800 0.0000 C 0 0 0 0 0 0 -0.2700 -6.1900 0.0000 N 0 0 0 0 0 0 1.6300 -5.8600 0.0000 C 0 0 0 0 0 0 2.5800 -5.6900 0.0000 N 0 0 0 0 0 0 1.0500 -2.5800 0.0000 C 0 0 0 0 0 0 0.4300 -1.8400 0.0000 C 0 0 0 0 0 0 -0.5200 -2.0100 0.0000 C 0 0 0 0 0 0 -0.8400 -2.9100 0.0000 C 0 0 0 0 0 0 -1.4600 -2.1800 0.0000 C 0 0 0 0 0 0 -2.0800 -1.4400 0.0000 C 0 0 0 0 0 0 -2.9100 -0.9600 0.0000 C 0 0 0 0 0 0 -1.7900 -3.0800 0.0000 C 0 0 0 0 0 0 -1.1300 -1.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 12 1 0 3 4 1 0 3 9 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 3 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 16 1 0 13 17 1 0 14 15 1 0 M END > (2325) R433470 > (2325) C14H20N2S > (2325) 248.392272949219 > (2325) > (2325) 30 > (2325) E > (2325) 2 > (2325) MyriaScreenII > (2325) http://myriascreen.com/ > (2325) s1c2c(c(c1N)C#N)CCC(C2)C(CC)(C)C > (2325) 2-amino-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitr ile > (2325) 2 > (2325) 4 > (2325) 2 > (2325) -4.53149080276489 > (2325) 4.87239742279053 > (2325) 0 > (2325) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.8700 0.0000 C 0 0 0 0 0 0 -3.0300 -0.1300 0.0000 C 0 0 0 0 0 0 -2.1700 -0.6300 0.0000 C 0 0 0 0 0 0 -1.3000 -0.1300 0.0000 C 0 0 0 0 0 0 -1.3000 0.8700 0.0000 C 0 0 0 0 0 0 -2.1700 1.3700 0.0000 C 0 0 0 0 0 0 -0.4300 1.3700 0.0000 C 0 0 0 0 0 0 0.4300 0.8700 0.0000 C 0 0 0 0 0 0 0.4300 -0.1300 0.0000 N 0 0 0 0 0 0 -0.4300 -0.6300 0.0000 C 0 0 0 0 0 0 1.3000 -0.6300 0.0000 C 0 0 0 0 0 0 2.1700 -0.1300 0.0000 C 0 0 0 0 0 0 3.0300 -0.6300 0.0000 N 0 0 0 0 0 0 2.1700 0.8700 0.0000 O 0 0 0 0 0 0 0.4100 -1.3700 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 M END > (2326) R433551 > (2326) C11H15ClN2O > (2326) 226.705673217773 > (2326) > (2326) 30 > (2326) F > (2326) 2 > (2326) MyriaScreenII > (2326) http://myriascreen.com/ > (2326) c1ccc2c(c1)CCN(C2)CC(N)=O.Cl > (2326) 2-(2-1,2,3,4-tetrahydroisoquinolyl)acetamide, chloride > (2326) 3 > (2326) 4 > (2326) 2 > (2326) -3.32861328125 > (2326) 1.63946032524109 > (2326) 1 > (2326) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -3.3400 -0.9600 0.0000 C 0 0 0 0 0 0 -3.3400 0.0000 0.0000 C 0 0 0 0 0 0 -2.5000 0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 0.0000 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 C 0 0 0 0 0 0 -2.5000 -1.4400 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 S 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 1.4400 0.0000 N 0 0 0 0 0 0 2.5000 1.4400 0.0000 N 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 1.6700 0.0000 0.0000 S 0 0 0 0 0 0 3.3400 0.0000 0.0000 C 0 0 0 0 0 0 4.1700 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 1.4400 0.0000 O 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 O 0 0 0 0 0 0 -4.1700 -1.4400 0.0000 N 0 0 0 0 0 0 -0.0200 -1.1300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 16 2 0 7 17 2 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 M END > (2327) R434663 > (2327) C10H14N4O3S2 > (2327) 302.378326416016 > (2327) > (2327) 30 > (2327) G > (2327) 2 > (2327) MyriaScreenII > (2327) http://myriascreen.com/ > (2327) c1(ccc(cc1)S(Nc1nnc(s1)CC)(=O)=O)N.O > (2327) [(4-aminophenyl)sulfonyl](5-ethyl(1,3,4-thiadiazol-2-yl))amine, hydrate > (2327) 7 > (2327) 4 > (2327) 1 > (2327) -2.80997610092163 > (2327) -0.373355269432068 > (2327) 3 > (2327) 5 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 N 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 2.6000 -2.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -3.2500 0.0000 Cl 0 0 0 0 0 0 -0.8700 1.2500 0.0000 N 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 2.7500 0.0000 C 0 0 0 0 0 0 -0.8700 3.2500 0.0000 O 0 0 0 0 0 0 -1.7300 2.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 18 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (2328) R436933 > (2328) C19H17ClN2O > (2328) 324.8095703125 > (2328) > (2328) 30 > (2328) H > (2328) 2 > (2328) MyriaScreenII > (2328) http://myriascreen.com/ > (2328) c1ccc2c(c1)c(cc(n2)c1ccc(cc1)Cl)N1CCOCC1 > (2328) 4-[2-(4-chlorophenyl)-4-quinolyl]morpholine > (2328) 3 > (2328) 4 > (2328) 0 > (2328) -5.06966781616211 > (2328) 4.92832612991333 > (2328) 1 > (2328) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -0.6300 1.7500 0.0000 C 0 0 0 0 0 0 -0.6300 0.7500 0.0000 C 0 0 0 0 0 0 0.2300 0.2500 0.0000 C 0 0 0 0 0 0 1.1000 0.7500 0.0000 N 0 0 0 0 0 0 1.1000 1.7500 0.0000 C 0 0 0 0 0 0 0.2300 2.2500 0.0000 C 0 0 0 0 0 0 0.2300 -0.7500 0.0000 N 0 0 0 0 0 0 1.1000 -1.2500 0.0000 C 0 0 0 0 0 0 1.9600 -0.7500 0.0000 C 0 0 0 0 0 0 1.1000 -2.2500 0.0000 C 0 0 0 0 0 0 1.1000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.5000 0.2500 0.0000 C 0 0 0 0 0 0 -2.3700 0.7500 0.0000 C 0 0 0 0 0 0 -2.3700 1.7500 0.0000 C 0 0 0 0 0 0 -1.5000 2.2500 0.0000 C 0 0 0 0 0 0 2.3700 1.5600 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (2329) R436984 > (2329) C13H17BrN2 > (2329) 281.195465087891 > (2329) > (2329) 30 > (2329) A > (2329) 3 > (2329) MyriaScreenII > (2329) http://myriascreen.com/ > (2329) c12c(c(ncc1)NC(C)(C)C)cccc2.Br > (2329) (tert-butyl)isoquinolylamine, bromide > (2329) 2 > (2329) 4 > (2329) 0 > (2329) -4.46002435684204 > (2329) 4.47543907165527 > (2329) 0 > (2329) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 -1.2200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2200 -1.1800 0.0000 C 0 0 0 0 0 0 -0.4100 -1.6500 0.0000 N 0 0 0 0 0 0 0.4100 -1.1800 0.0000 C 0 0 0 0 0 0 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 0.2300 0.0000 C 0 0 0 0 0 0 -0.4100 1.1800 0.0000 N 0 0 0 0 0 0 0.4100 1.6500 0.0000 C 0 0 0 0 0 0 0.4100 2.5900 0.0000 C 0 0 0 0 0 0 -1.2200 2.5900 0.0000 C 0 0 0 0 0 0 -1.2200 1.6500 0.0000 C 0 0 0 0 0 0 1.2200 -1.6500 0.0000 C 0 0 0 0 0 0 1.2200 -2.5900 0.0000 C 0 0 0 0 0 0 2.8500 -2.5900 0.0000 C 0 0 0 0 0 0 2.8500 -1.6500 0.0000 C 0 0 0 0 0 0 2.0400 -1.1800 0.0000 S 0 0 0 0 0 0 -2.0400 -1.6500 0.0000 C 0 0 0 0 0 0 -2.8500 -1.1800 0.0000 C 0 0 0 0 0 0 -2.8500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0400 0.2300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 12 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (2330) R436992 > (2330) C17H16N2S > (2330) 280.393524169922 > (2330) > (2330) 30 > (2330) B > (2330) 3 > (2330) MyriaScreenII > (2330) http://myriascreen.com/ > (2330) c12c(nc(cc1N1CCCC1)c1cccs1)cccc2 > (2330) 2-(4-pyrrolidinyl-2-quinolyl)thiophene > (2330) 2 > (2330) 4 > (2330) 1 > (2330) -4.99748992919922 > (2330) 5.25490427017212 > (2330) 0 > (2330) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 N 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 N 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (2331) R437034 > (2331) C16H14N2 > (2331) 234.300643920898 > (2331) > (2331) 30 > (2331) C > (2331) 3 > (2331) MyriaScreenII > (2331) http://myriascreen.com/ > (2331) c12c(c(ncc1)NCc1ccccc1)cccc2 > (2331) isoquinolylbenzylamine > (2331) 2 > (2331) 4 > (2331) 1 > (2331) -4.67671155929565 > (2331) 5.1205735206604 > (2331) 0 > (2331) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 N 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 N 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (2332) R437077 > (2332) C15H18N2 > (2332) 226.321395874023 > (2332) > (2332) 30 > (2332) D > (2332) 3 > (2332) MyriaScreenII > (2332) http://myriascreen.com/ > (2332) c12c(c(ncc1)NC1CCCCC1)cccc2 > (2332) cyclohexylisoquinolylamine > (2332) 2 > (2332) 4 > (2332) 1 > (2332) -4.40823125839233 > (2332) 4.35056638717651 > (2332) 0 > (2332) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 N 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 N 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 O 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 2 0 4 12 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 7 9 1 0 10 11 3 0 13 14 1 0 14 15 1 0 14 18 1 0 14 19 1 0 15 16 1 0 16 17 2 0 M END > (2333) R437239 > (2333) C15H21N3O > (2333) 259.351348876953 > (2333) > (2333) 30 > (2333) E > (2333) 3 > (2333) MyriaScreenII > (2333) http://myriascreen.com/ > (2333) C12=C(NC(=C(C1N(C)C)C#N)C)CC(CC2=O)(C)C > (2333) 4-(dimethylamino)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carbon itrile > (2333) 4 > (2333) 4 > (2333) 0 > (2333) -3.64852499961853 > (2333) 1.55125343799591 > (2333) 1 > (2333) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.0000 -3.2500 0.0000 N 0 0 0 0 0 0 0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 2.7500 0.0000 C 0 0 0 0 0 0 -0.8700 3.2500 0.0000 C 0 0 0 0 0 0 0.8700 3.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 O 0 0 0 0 0 0 2.6000 -1.7500 0.0000 O 0 0 0 0 0 0 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -2.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 O 0 0 0 0 0 0 -3.4600 -3.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -2.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 2 0 4 20 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 13 15 1 0 16 17 2 0 16 18 1 0 18 19 1 0 21 22 1 0 22 23 1 0 22 26 1 0 22 27 1 0 23 24 1 0 24 25 2 0 M END > (2334) R438340 > (2334) C23H29NO3 > (2334) 367.488189697266 > (2334) > (2334) 30 > (2334) F > (2334) 3 > (2334) MyriaScreenII > (2334) http://myriascreen.com/ > (2334) C12=C(NC(=C(C1c1ccc(cc1)C(C)C)C(=O)OC)C)CC(CC2=O)(C)C > (2334) methyl 2,7,7-trimethyl-4-[4-(methylethyl)phenyl]-5-oxo-1,4,6,7,8-pentahydroqui noline-3-carboxylate > (2334) 4 > (2334) 3 > (2334) 2 > (2334) -5.5439567565918 > (2334) 6.06213283538818 > (2334) 3 > (2334) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 32 0 0 0 0 0 0 0 0999 V2000 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 N 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 4.7600 0.2500 0.0000 C 0 0 0 0 0 0 5.6300 -0.2500 0.0000 C 0 0 0 0 0 0 5.6300 -1.2500 0.0000 C 0 0 0 0 0 0 4.7600 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 2.7500 0.0000 C 0 0 0 0 0 0 -2.1600 3.2500 0.0000 C 0 0 0 0 0 0 -2.1600 4.2500 0.0000 C 0 0 0 0 0 0 -3.0300 4.7500 0.0000 C 0 0 0 0 0 0 -3.0300 5.7500 0.0000 C 0 0 0 0 0 0 -2.1600 6.2500 0.0000 C 0 0 0 0 0 0 -1.3000 5.7500 0.0000 C 0 0 0 0 0 0 -1.3000 4.7500 0.0000 C 0 0 0 0 0 0 -0.4300 4.2500 0.0000 C 0 0 0 0 0 0 0.4300 4.7500 0.0000 C 0 0 0 0 0 0 1.3000 4.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 M END > (2335) R438863 > (2335) C30H56N2 > (2335) 444.788116455078 > (2335) > (2335) 30 > (2335) G > (2335) 3 > (2335) MyriaScreenII > (2335) http://myriascreen.com/ > (2335) c1(c(nc(c(n1)C)CCCCCCCCCCCC)C)CCCCCCCCCCCC > (2335) 3,6-didodecyl-2,5-dimethylpyrazine > (2335) 2 > (2335) 3 > (2335) 22 > (2335) -8.23183631896973 > (2335) 12.6270084381104 > (2335) 0 > (2335) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 N 0 0 0 0 0 0 0.0000 1.7500 0.0000 Cl 0 0 0 0 0 0 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0.8700 0.2500 0.0000 S 0 0 0 0 0 0 0.8700 1.2500 0.0000 O 0 0 0 0 0 0 0.8700 -0.7500 0.0000 O 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -1.7500 0.0000 N 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (2336) R438952 > (2336) C14H11ClN4O2S > (2336) 334.785797119141 > (2336) > (2336) 30 > (2336) H > (2336) 3 > (2336) MyriaScreenII > (2336) http://myriascreen.com/ > (2336) c12c(nc(c(n1)Cl)NS(=O)(=O)c1ccc(cc1)N)cccc2 > (2336) [(4-aminophenyl)sulfonyl](3-chloroquinoxalin-2-yl)amine > (2336) 6 > (2336) 4 > (2336) 0 > (2336) -3.82636475563049 > (2336) 1.92062413692474 > (2336) 2 > (2336) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 N 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 N 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 O 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 O 0 0 0 0 0 0 2.1700 -1.0000 0.0000 O 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (2337) R439177 > (2337) C10H8N2O3 > (2337) 204.185195922852 > (2337) > (2337) 30 > (2337) A > (2337) 4 > (2337) MyriaScreenII > (2337) http://myriascreen.com/ > (2337) c12c(ncn(c1=O)CC(=O)O)cccc2 > (2337) 2-(4-oxo-3-hydroquinazolin-3-yl)acetic acid > (2337) 5 > (2337) 4 > (2337) 3 > (2337) -2.66035175323486 > (2337) -0.173332273960114 > (2337) 3 > (2337) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -3.0000 0.0000 N 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 3.0000 0.0000 Cl 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 3.4600 -3.0000 0.0000 C 0 0 0 0 0 0 3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 O 0 0 0 0 0 0 -3.4600 -3.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 21 22 1 0 22 23 1 0 22 26 1 0 22 27 1 0 23 24 1 0 24 25 2 0 M END > (2338) R439495 > (2338) C23H26ClNO2 > (2338) 383.917694091797 > (2338) > (2338) 30 > (2338) B > (2338) 4 > (2338) MyriaScreenII > (2338) http://myriascreen.com/ > (2338) C12=C(NC3=C(C1c1ccc(cc1)Cl)C(=O)CC(C3)(C)C)CC(CC2=O)(C)C > (2338) 9-(4-chlorophenyl)-3,3,6,6-tetramethyl-2,3,4,5,6,7,9,10-octahydroacridine-1,8- dione > (2338) 3 > (2338) 3 > (2338) 0 > (2338) -5.58125448226929 > (2338) 6.11972236633301 > (2338) 2 > (2338) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 N 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.5000 0.0000 O 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.5000 0.0000 O 0 0 0 0 0 0 -2.1700 2.0000 0.0000 C 0 0 0 0 0 0 2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 2.1600 -2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 O 0 0 0 0 0 0 -3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 16 1 0 17 18 3 0 20 21 1 0 21 22 1 0 21 25 1 0 21 26 1 0 22 23 1 0 23 24 2 0 M END > (2339) R439592 > (2339) C21H24N2O3 > (2339) 352.433227539063 > (2339) > (2339) 30 > (2339) C > (2339) 4 > (2339) MyriaScreenII > (2339) http://myriascreen.com/ > (2339) C12=C(NC(=C(C1c1cc(cc(c1)OC)OC)C#N)C)CC(CC2=O)(C)C > (2339) 4-(3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3- carbonitrile > (2339) 5 > (2339) 4 > (2339) 2 > (2339) -4.77956295013428 > (2339) 3.97589015960693 > (2339) 3 > (2339) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 N 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 N 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 O 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 N 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -1.5000 0.0000 C 0 0 0 0 0 0 4.7600 -1.0000 0.0000 O 0 0 0 0 0 0 4.7600 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 O 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 0.5000 0.0000 Cl 0 0 0 0 0 0 -4.7600 -1.5000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 17 1 0 10 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 2 0 19 20 1 0 19 23 1 0 20 21 2 0 20 22 1 0 M END > (2340) R439703 > (2340) C15H17Cl2N3O3 > (2340) 358.223785400391 > (2340) > (2340) 30 > (2340) D > (2340) 4 > (2340) MyriaScreenII > (2340) http://myriascreen.com/ > (2340) c12c(ncn(c1=O)CC(CN1CCOCC1)O)cc(c(c2)Cl)Cl > (2340) 6,7-dichloro-3-(2-hydroxy-3-morpholin-4-ylpropyl)-3-hydroquinazolin-4-one > (2340) 6 > (2340) 4 > (2340) 4 > (2340) -3.57389760017395 > (2340) 0.322308897972107 > (2340) 3 > (2340) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 N 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 2.5000 0.0000 O 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.5000 0.0000 O 0 0 0 0 0 0 -2.6000 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 O 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 O 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 O 0 0 0 0 0 0 -3.4600 -2.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 2 0 4 21 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 16 1 0 17 18 1 0 17 20 2 0 18 19 1 0 22 23 1 0 23 24 1 0 23 27 1 0 23 28 1 0 24 25 1 0 25 26 2 0 M END > (2341) R439746 > (2341) C22H27NO5 > (2341) 385.460113525391 > (2341) > (2341) 30 > (2341) E > (2341) 4 > (2341) MyriaScreenII > (2341) http://myriascreen.com/ > (2341) C12=C(NC(=C(C1c1cc(cc(c1)OC)OC)C(OC)=O)C)CC(CC2=O)(C)C > (2341) methyl 4-(3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquino line-3-carboxylate > (2341) 6 > (2341) 4 > (2341) 4 > (2341) -5.06514358520508 > (2341) 4.51498174667358 > (2341) 5 > (2341) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.4600 1.7500 0.0000 N 0 0 0 0 0 0 -3.4600 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 2.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 N 0 0 0 0 0 0 4.3300 -0.7500 0.0000 O 0 0 0 0 0 0 3.4600 -2.2500 0.0000 O 0 0 0 0 0 0 -4.3300 0.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 15 17 2 0 M CHG 2 15 1 16 -1 M END > (2342) R440000 > (2342) C12H9N3O3 > (2342) 243.221878051758 > (2342) > (2342) 30 > (2342) F > (2342) 4 > (2342) MyriaScreenII > (2342) http://myriascreen.com/ > (2342) n1c(nc(cc1)/C=C\c1ccc(cc1)[N+]([O-])=O)O > (2342) 4-[(1E)-2-(4-nitrophenyl)vinyl]pyrimidin-2-ol > (2342) 6 > (2342) 4 > (2342) 2 > (2342) -3.37944865226746 > (2342) 1.5289900302887 > (2342) 3 > (2342) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 17 0 0 0 0 0 0 0 0999 V2000 -3.0700 1.7500 0.0000 C 0 0 0 0 0 0 -3.0700 0.7500 0.0000 C 0 0 0 0 0 0 -2.2100 0.2500 0.0000 C 0 0 0 0 0 0 -1.3400 0.7500 0.0000 C 0 0 0 0 0 0 -1.3400 1.7500 0.0000 C 0 0 0 0 0 0 -2.2100 2.2500 0.0000 C 0 0 0 0 0 0 -0.4800 2.2500 0.0000 C 0 0 0 0 0 0 0.3900 1.7500 0.0000 C 0 0 0 0 0 0 0.3900 0.7500 0.0000 N 0 0 0 0 0 0 -0.4800 0.2500 0.0000 C 0 0 0 0 0 0 -0.4800 -0.7500 0.0000 N 0 0 0 0 0 0 0.3900 -1.2500 0.0000 C 0 0 0 0 0 0 1.2600 -0.7500 0.0000 C 0 0 0 0 0 0 2.1200 -1.2500 0.0000 N 0 0 0 0 0 0 2.9900 -0.7500 0.0000 C 0 0 0 0 0 0 2.1200 -2.2500 0.0000 C 0 0 0 0 0 0 3.0700 1.9200 0.0000 Br 0 0 0 0 0 0 3.0700 0.8600 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 M END > (2343) R440140 > (2343) C13H19Br2N3 > (2343) 377.1220703125 > (2343) > (2343) 30 > (2343) G > (2343) 4 > (2343) MyriaScreenII > (2343) http://myriascreen.com/ > (2343) c1ccc2c(c1)ccnc2NCCN(C)C.Br.Br > (2343) [2-(isoquinolylamino)ethyl]dimethylamine, bromide, bromide > (2343) 3 > (2343) 4 > (2343) 2 > (2343) -4.82999563217163 > (2343) 4.98423910140991 > (2343) 0 > (2343) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 27 0 0 0 0 0 0 0 0999 V2000 -0.4000 -0.2300 0.0000 N 0 0 0 0 0 0 0.4000 0.2300 0.0000 C 0 0 0 0 0 0 1.2000 -0.2300 0.0000 C 0 0 0 0 0 0 1.2000 -1.1600 0.0000 C 0 0 0 0 0 0 0.4000 -1.6200 0.0000 O 0 0 0 0 0 0 -0.4000 -1.1600 0.0000 C 0 0 0 0 0 0 -0.4000 -2.0800 0.0000 C 0 0 0 0 0 0 -1.2000 -2.5400 0.0000 C 0 0 0 0 0 0 -2.0000 -1.1600 0.0000 C 0 0 0 0 0 0 -1.2000 -0.6900 0.0000 C 0 0 0 0 0 0 2.0000 -1.6200 0.0000 C 0 0 0 0 0 0 2.8000 -1.1600 0.0000 C 0 0 0 0 0 0 2.8000 -0.2300 0.0000 C 0 0 0 0 0 0 2.0000 0.2300 0.0000 C 0 0 0 0 0 0 3.6000 0.2300 0.0000 Br 0 0 0 0 0 0 0.4000 1.1600 0.0000 C 0 0 0 0 0 0 -1.2000 1.1600 0.0000 C 0 0 0 0 0 0 -1.2000 0.2300 0.0000 N 0 0 0 0 0 0 -2.0000 1.6200 0.0000 C 0 0 0 0 0 0 -2.8000 1.1600 0.0000 C 0 0 0 0 0 0 -3.6000 2.5400 0.0000 C 0 0 0 0 0 0 -2.8000 3.0100 0.0000 C 0 0 0 0 0 0 -2.0000 2.5400 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 16 1 0 3 4 2 0 3 14 1 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (2344) R441376 > (2344) C18H17BrN2OS > (2344) 389.315856933594 > (2344) > (2344) 30 > (2344) H > (2344) 4 > (2344) MyriaScreenII > (2344) http://myriascreen.com/ > (2344) N12C(c3c(OC42CCCC4)ccc(c3)Br)CC(=N1)c1cccs1 > (2344) 2-(2-bromospiro[10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazine-6,1'-cyclopentane] -9-yl)thiophene > (2344) 3 > (2344) 3 > (2344) 1 > (2344) -5.47117376327515 > (2344) 6.38632583618164 > (2344) 1 > (2344) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.2400 0.4800 0.0000 C 0 0 0 0 0 0 -1.2400 1.4300 0.0000 C 0 0 0 0 0 0 -2.8900 1.4300 0.0000 C 0 0 0 0 0 0 -2.8900 0.4800 0.0000 C 0 0 0 0 0 0 -2.0600 0.0000 0.0000 S 0 0 0 0 0 0 -0.4100 0.0000 0.0000 C 0 0 0 0 0 0 0.4100 0.4800 0.0000 N 0 0 0 0 0 0 1.2400 0.0000 0.0000 N 0 0 0 0 0 0 2.0600 0.4800 0.0000 C 0 0 0 0 0 0 2.8900 0.0000 0.0000 C 0 0 0 0 0 0 2.8900 -0.9500 0.0000 O 0 0 0 0 0 0 2.0600 -1.4300 0.0000 C 0 0 0 0 0 0 1.2400 -0.9500 0.0000 C 0 0 0 0 0 0 -0.4100 -0.9500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 6 7 2 0 6 14 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (2345) R443735 > (2345) C10H14N2OS > (2345) 210.300033569336 > (2345) > (2345) 30 > (2345) A > (2345) 5 > (2345) MyriaScreenII > (2345) http://myriascreen.com/ > (2345) c1(cccs1)/C(=N 1CCOCC1)C > (2345) 2-((1E)-1-methyl-2-morpholin-4-yl-2-azavinyl)thiophene > (2345) 3 > (2345) 4 > (2345) 1 > (2345) -3.68994069099426 > (2345) 2.46331071853638 > (2345) 1 > (2345) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.1900 0.4600 0.0000 C 0 0 0 0 0 0 -1.1900 1.3700 0.0000 C 0 0 0 0 0 0 -2.7800 1.3700 0.0000 C 0 0 0 0 0 0 -2.7800 0.4600 0.0000 C 0 0 0 0 0 0 -1.9800 0.0000 0.0000 S 0 0 0 0 0 0 -3.5700 0.0000 0.0000 Br 0 0 0 0 0 0 -0.4000 0.0000 0.0000 C 0 0 0 0 0 0 -0.4000 -0.9200 0.0000 C 0 0 0 0 0 0 0.4000 -1.3700 0.0000 S 0 0 0 0 0 0 1.1900 -0.9200 0.0000 C 0 0 0 0 0 0 1.1900 0.0000 0.0000 N 0 0 0 0 0 0 1.9800 -1.3700 0.0000 N 0 0 0 0 0 0 2.7800 -0.9200 0.0000 C 0 0 0 0 0 0 3.5700 -1.3700 0.0000 C 0 0 0 0 0 0 2.7800 0.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 7 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 M END > (2346) R443794 > (2346) C9H7BrN2OS2 > (2346) 303.203460693359 > (2346) > (2346) 30 > (2346) B > (2346) 5 > (2346) MyriaScreenII > (2346) http://myriascreen.com/ > (2346) c1(ccc(s1)Br)c1csc(n1)NC(C)=O > (2346) N-[4-(5-bromo-2-thienyl)-1,3-thiazol-2-yl]acetamide > (2346) 3 > (2346) 4 > (2346) 1 > (2346) -3.62079477310181 > (2346) 2.13541984558105 > (2346) 1 > (2346) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.4200 0.4500 0.0000 C 0 0 0 0 0 0 -2.4200 1.3900 0.0000 C 0 0 0 0 0 0 -4.0300 1.3900 0.0000 C 0 0 0 0 0 0 -4.0300 0.4500 0.0000 C 0 0 0 0 0 0 -3.2300 -0.0100 0.0000 S 0 0 0 0 0 0 -1.6100 -0.0100 0.0000 C 0 0 0 0 0 0 -1.6100 -0.9400 0.0000 C 0 0 0 0 0 0 -0.8100 -1.4100 0.0000 S 0 0 0 0 0 0 0.0000 -0.9400 0.0000 C 0 0 0 0 0 0 0.0000 -0.0100 0.0000 N 0 0 0 0 0 0 0.8100 -1.4100 0.0000 N 0 0 0 0 0 0 1.6100 -0.9400 0.0000 C 0 0 0 0 0 0 2.4200 -1.4100 0.0000 C 0 0 0 0 0 0 3.2300 -0.9400 0.0000 C 0 0 0 0 0 0 3.2300 -0.0100 0.0000 C 0 0 0 0 0 0 2.4200 0.4500 0.0000 C 0 0 0 0 0 0 1.6100 -0.0100 0.0000 C 0 0 0 0 0 0 4.0300 0.4500 0.0000 Cl 0 0 0 0 0 0 -0.9700 1.4100 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (2347) R443824 > (2347) C13H10BrClN2S2 > (2347) 373.724578857422 > (2347) > (2347) 30 > (2347) C > (2347) 5 > (2347) MyriaScreenII > (2347) http://myriascreen.com/ > (2347) c1(cccs1)c1csc(n1)Nc1ccc(cc1)Cl.Br > (2347) (4-chlorophenyl)(4-(2-thienyl)(1,3-thiazol-2-yl))amine, bromide > (2347) 2 > (2347) 4 > (2347) 1 > (2347) -4.86547183990479 > (2347) 5.12177848815918 > (2347) 0 > (2347) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -2.9000 0.0400 0.0000 S 0 0 0 0 0 0 -3.7200 0.5200 0.0000 C 0 0 0 0 0 0 -3.7200 1.4800 0.0000 C 0 0 0 0 0 0 -2.0700 1.4800 0.0000 N 0 0 0 0 0 0 -2.0700 0.5200 0.0000 C 0 0 0 0 0 0 -1.2500 0.0400 0.0000 S 0 0 0 0 0 0 -0.4200 0.5200 0.0000 C 0 0 0 0 0 0 0.4100 0.0400 0.0000 C 0 0 0 0 0 0 0.4100 -0.9200 0.0000 C 0 0 0 0 0 0 1.2400 -1.4000 0.0000 C 0 0 0 0 0 0 2.0700 -0.9200 0.0000 C 0 0 0 0 0 0 2.0700 0.0400 0.0000 C 0 0 0 0 0 0 1.2400 0.5200 0.0000 C 0 0 0 0 0 0 2.9000 -1.4000 0.0000 O 0 0 0 0 0 0 3.7200 -0.9200 0.0000 C 0 0 0 0 0 0 -1.8900 -1.4800 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 M END > (2348) R448710 > (2348) C11H14ClNOS2 > (2348) 275.822998046875 > (2348) > (2348) 30 > (2348) D > (2348) 5 > (2348) MyriaScreenII > (2348) http://myriascreen.com/ > (2348) S1CCN=C1SCc1ccc(cc1)OC.Cl > (2348) 4-methoxy-1-(1,3-thiazolin-2-ylthiomethyl)benzene, chloride > (2348) 2 > (2348) 4 > (2348) 2 > (2348) -4.5653772354126 > (2348) 4.6862678527832 > (2348) 1 > (2348) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -1.5800 0.3200 0.0000 C 0 0 0 0 0 0 -2.3700 -0.1300 0.0000 S 0 0 0 0 0 0 -3.1600 0.3200 0.0000 C 0 0 0 0 0 0 -3.1600 1.2300 0.0000 C 0 0 0 0 0 0 -1.5800 1.2300 0.0000 C 0 0 0 0 0 0 -0.7900 -0.1300 0.0000 C 0 0 0 0 0 0 0.0000 0.3200 0.0000 C 0 0 0 0 0 0 0.7900 -0.1300 0.0000 S 0 0 0 0 0 0 1.5800 0.3200 0.0000 C 0 0 0 0 0 0 2.3700 -0.1300 0.0000 N 0 0 0 0 0 0 3.1600 0.3200 0.0000 C 0 0 0 0 0 0 3.1600 1.2300 0.0000 C 0 0 0 0 0 0 1.5800 1.2300 0.0000 N 0 0 0 0 0 0 -0.7900 -1.0400 0.0000 O 0 0 0 0 0 0 2.3900 -1.2300 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 6 7 1 0 6 14 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (2349) R451576 > (2349) C9H11BrN2OS2 > (2349) 307.235229492188 > (2349) > (2349) 30 > (2349) E > (2349) 5 > (2349) MyriaScreenII > (2349) http://myriascreen.com/ > (2349) c1(sccc1)C(CSC=1NCCN1)=O.Br > (2349) 2-(2-imidazolin-2-ylthio)-1-(2-thienyl)ethan-1-one, bromide > (2349) 3 > (2349) 4 > (2349) 4 > (2349) -4.00206136703491 > (2349) 3.3101282119751 > (2349) 1 > (2349) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 1.7300 -0.5000 0.0000 O 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 O 0 0 0 0 0 0 -4.3300 1.0000 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 M END > (2350) R452688 > (2350) C10H11BrN2O2 > (2350) 271.113616943359 > (2350) > (2350) 30 > (2350) F > (2350) 5 > (2350) MyriaScreenII > (2350) http://myriascreen.com/ > (2350) c1(ccc(cc1)NC(NOCC=C)=O)Br > (2350) N-(4-bromophenyl)(prop-2-enyloxyamino)carboxamide > (2350) 4 > (2350) 4 > (2350) 3 > (2350) -3.67156648635864 > (2350) 2.82589054107666 > (2350) 2 > (2350) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -0.4100 -0.4700 0.0000 N 0 0 0 0 0 0 0.4100 0.0000 0.0000 C 0 0 0 0 0 0 1.2200 -0.4700 0.0000 C 0 0 0 0 0 0 1.2200 -1.4100 0.0000 C 0 0 0 0 0 0 0.4100 -1.8900 0.0000 O 0 0 0 0 0 0 -0.4100 -1.4100 0.0000 C 0 0 0 0 0 0 -0.4100 -2.3600 0.0000 C 0 0 0 0 0 0 -1.2200 -1.8900 0.0000 C 0 0 0 0 0 0 2.0400 -1.8800 0.0000 C 0 0 0 0 0 0 2.8600 -1.4100 0.0000 C 0 0 0 0 0 0 2.8600 -0.4700 0.0000 C 0 0 0 0 0 0 2.0400 0.0000 0.0000 C 0 0 0 0 0 0 3.6700 0.0000 0.0000 Br 0 0 0 0 0 0 0.4100 0.9400 0.0000 C 0 0 0 0 0 0 -1.2200 0.9400 0.0000 C 0 0 0 0 0 0 -1.2200 0.0000 0.0000 N 0 0 0 0 0 0 -2.0400 1.4100 0.0000 C 0 0 0 0 0 0 -2.8600 0.9400 0.0000 O 0 0 0 0 0 0 -3.6700 1.4100 0.0000 C 0 0 0 0 0 0 -3.6700 2.3600 0.0000 C 0 0 0 0 0 0 -2.0400 2.3600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 16 1 0 2 3 1 0 2 14 1 0 3 4 2 0 3 12 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (2351) R453099 > (2351) C16H15BrN2O2 > (2351) 347.211364746094 > (2351) > (2351) 30 > (2351) G > (2351) 5 > (2351) MyriaScreenII > (2351) http://myriascreen.com/ > (2351) N12C(c3c(OC2(C)C)ccc(c3)Br)CC(=N1)c1occc1 > (2351) 2-bromo-9-(2-furyl)-6,6-dimethyl-10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazine > (2351) 4 > (2351) 4 > (2351) 1 > (2351) -4.86379289627075 > (2351) 5.07921981811523 > (2351) 2 > (2351) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.7900 1.2200 0.0000 C 0 0 0 0 0 0 -3.7900 0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 -0.2400 0.0000 O 0 0 0 0 0 0 -2.1100 0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 1.2200 0.0000 N 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 S 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 2.9500 0.2400 0.0000 O 0 0 0 0 0 0 3.7900 -0.2400 0.0000 C 0 0 0 0 0 0 3.7900 -1.2200 0.0000 C 0 0 0 0 0 0 4.6400 -1.7000 0.0000 C 0 0 0 0 0 0 5.4800 -1.2200 0.0000 C 0 0 0 0 0 0 5.4800 -0.2400 0.0000 C 0 0 0 0 0 0 4.6400 0.2400 0.0000 C 0 0 0 0 0 0 -4.6400 -0.2400 0.0000 C 0 0 0 0 0 0 -5.4800 0.2400 0.0000 C 0 0 0 0 0 0 -5.4800 1.2200 0.0000 C 0 0 0 0 0 0 -4.6400 1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (2352) R455199 > (2352) C20H15NO2S > (2352) 333.41064453125 > (2352) > (2352) 30 > (2352) H > (2352) 5 > (2352) MyriaScreenII > (2352) http://myriascreen.com/ > (2352) c12c(oc(n2)SCc2cccc(c2)Oc2ccccc2)cccc1 > (2352) 1-(benzoxazol-2-ylthiomethyl)-3-phenoxybenzene > (2352) 3 > (2352) 3 > (2352) 4 > (2352) -5.50403022766113 > (2352) 6.32504606246948 > (2352) 2 > (2352) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 N 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 O 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 N 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 4.7600 0.2500 0.0000 C 0 0 0 0 0 0 4.7600 1.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 O 0 0 0 0 0 0 -3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 -4.7600 -1.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 18 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (2353) R456373 > (2353) C17H23N3O2 > (2353) 301.388641357422 > (2353) > (2353) 30 > (2353) A > (2353) 6 > (2353) MyriaScreenII > (2353) http://myriascreen.com/ > (2353) c12c(ncn(c1=O)CC(CNC1CCCCC1)O)cccc2 > (2353) 3-[3-(cyclohexylamino)-2-hydroxypropyl]-3-hydroquinazolin-4-one > (2353) 5 > (2353) 4 > (2353) 6 > (2353) -3.79447269439697 > (2353) 1.55872344970703 > (2353) 2 > (2353) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 N 0 0 0 0 0 0 -1.6900 1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 S 0 0 0 0 0 0 -2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3800 0.2400 0.0000 C 0 0 0 0 0 0 -3.3800 1.2200 0.0000 C 0 0 0 0 0 0 -2.5300 1.7100 0.0000 C 0 0 0 0 0 0 -4.2200 1.7100 0.0000 O 0 0 0 0 0 0 -5.0600 1.2200 0.0000 C 0 0 0 0 0 0 -4.2200 -0.2400 0.0000 O 0 0 0 0 0 0 -5.0600 0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 -1.2200 0.0000 O 0 0 0 0 0 0 -1.6900 -1.7100 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 -1.2200 0.0000 S 0 0 0 0 0 0 0.8400 -2.1900 0.0000 O 0 0 0 0 0 0 1.6900 -0.7300 0.0000 O 0 0 0 0 0 0 1.6900 -1.7100 0.0000 C 0 0 0 0 0 0 2.5300 -1.2200 0.0000 C 0 0 0 0 0 0 3.3800 -1.7000 0.0000 C 0 0 0 0 0 0 3.3800 -2.6800 0.0000 C 0 0 0 0 0 0 2.5300 -3.1700 0.0000 C 0 0 0 0 0 0 1.6900 -2.6800 0.0000 C 0 0 0 0 0 0 4.2200 -3.1700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 14 1 0 7 8 1 0 7 12 1 0 8 9 2 0 8 10 1 0 10 11 1 0 12 13 1 0 14 15 1 0 16 17 1 0 17 18 2 0 17 19 2 0 17 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 M END > (2354) R456691 > (2354) C16H17N3O5S2 > (2354) 395.460205078125 > (2354) > (2354) 30 > (2354) B > (2354) 6 > (2354) MyriaScreenII > (2354) http://myriascreen.com/ > (2354) c1(nc2c(s1)c(c(c(c2)OC)OC)OC)NS(=O)(=O)c1ccc(cc1)N > (2354) [(4-aminophenyl)sulfonyl](5,6,7-trimethoxybenzothiazol-2-yl)amine > (2354) 8 > (2354) 4 > (2354) 3 > (2354) -4.06323146820068 > (2354) 1.90810751914978 > (2354) 5 > (2354) 3 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -2.8800 1.4300 0.0000 C 0 0 0 0 0 0 -2.8800 0.4800 0.0000 C 0 0 0 0 0 0 -2.0600 0.0000 0.0000 S 0 0 0 0 0 0 -1.2300 0.4800 0.0000 C 0 0 0 0 0 0 -1.2300 1.4300 0.0000 C 0 0 0 0 0 0 -0.4100 0.0000 0.0000 C 0 0 0 0 0 0 0.4100 0.4800 0.0000 N 0 0 0 0 0 0 1.2300 0.0000 0.0000 N 0 0 0 0 0 0 2.0600 0.4800 0.0000 C 0 0 0 0 0 0 2.8800 0.0000 0.0000 C 0 0 0 0 0 0 2.8800 -0.9500 0.0000 S 0 0 0 0 0 0 2.0600 -1.4300 0.0000 C 0 0 0 0 0 0 1.2300 -0.9500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (2355) R456888 > (2355) C9H12N2S2 > (2355) 212.339767456055 > (2355) > (2355) 30 > (2355) C > (2355) 6 > (2355) MyriaScreenII > (2355) http://myriascreen.com/ > (2355) c1csc(c1)/C=N 1CCSCC1 > (2355) 4-((1E)-2-(2-thienyl)-1-azavinyl)-1,4-thiazaperhydroine > (2355) 2 > (2355) 4 > (2355) 1 > (2355) -3.70527052879334 > (2355) 2.50174236297607 > (2355) 0 > (2355) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 N 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 N 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 O 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 O 0 0 0 0 0 0 -2.1700 -2.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 2 0 11 12 1 0 11 16 1 0 12 13 2 0 12 14 1 0 14 15 1 0 16 17 1 0 M END > (2356) R457116 > (2356) C13H16N2O2 > (2356) 232.282318115234 > (2356) > (2356) 30 > (2356) D > (2356) 6 > (2356) MyriaScreenII > (2356) http://myriascreen.com/ > (2356) c12c(ncnc1CCC)cc(c(c2)OC)OC > (2356) 6,7-dimethoxy-4-propylquinazoline > (2356) 4 > (2356) 4 > (2356) 4 > (2356) -3.86800241470337 > (2356) 2.51438808441162 > (2356) 2 > (2356) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -4.2000 1.2100 0.0000 C 0 0 0 0 0 0 -4.2000 0.2400 0.0000 C 0 0 0 0 0 0 -3.3600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 1.2100 0.0000 C 0 0 0 0 0 0 -3.3600 1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 N 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -1.2100 0.0000 O 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 2.5200 -1.7000 0.0000 C 0 0 0 0 0 0 3.3600 -1.2100 0.0000 C 0 0 0 0 0 0 3.3600 -0.2400 0.0000 C 0 0 0 0 0 0 2.5200 0.2400 0.0000 C 0 0 0 0 0 0 4.2000 0.2400 0.0000 Cl 0 0 0 0 0 0 4.2000 -1.7000 0.0000 Cl 0 0 0 0 0 0 0.0000 1.7000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 21 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 20 1 0 17 18 2 0 17 19 1 0 M END > (2357) R457159 > (2357) C15H10Cl2N2O2 > (2357) 321.162078857422 > (2357) > (2357) 30 > (2357) E > (2357) 6 > (2357) MyriaScreenII > (2357) http://myriascreen.com/ > (2357) c1ccc2c(c1)C(N(C2=O)CNc1ccc(c(c1)Cl)Cl)=O > (2357) 2-{[(3,4-dichlorophenyl)amino]methyl}benzo[c]azolidine-1,3-dione > (2357) 4 > (2357) 4 > (2357) 1 > (2357) -3.88714456558228 > (2357) 2.01380348205566 > (2357) 2 > (2357) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -2.9300 0.9700 0.0000 C 0 0 0 0 0 0 -2.9300 0.0000 0.0000 C 0 0 0 0 0 0 -2.0900 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 0.0000 0.0000 C 0 0 0 0 0 0 -1.2600 0.9700 0.0000 C 0 0 0 0 0 0 -2.0900 1.4500 0.0000 C 0 0 0 0 0 0 0.4200 0.9700 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4500 0.0000 O 0 0 0 0 0 0 1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 2.0900 0.0000 0.0000 N 0 0 0 0 0 0 2.9300 -0.4800 0.0000 C 0 0 0 0 0 0 3.7700 0.0000 0.0000 C 0 0 0 0 0 0 3.7700 0.9600 0.0000 O 0 0 0 0 0 0 2.9300 1.4500 0.0000 C 0 0 0 0 0 0 2.0900 0.9600 0.0000 C 0 0 0 0 0 0 1.2600 1.4500 0.0000 O 0 0 0 0 0 0 -3.7700 -0.4800 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 18 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (2358) R457345 > (2358) C13H13BrN2O3 > (2358) 325.161895751953 > (2358) > (2358) 30 > (2358) F > (2358) 6 > (2358) MyriaScreenII > (2358) http://myriascreen.com/ > (2358) c1c(cc2c(c1)C(N(C2=O)CN1CCOCC1)=O)Br > (2358) 5-bromo-2-(morpholin-4-ylmethyl)benzo[c]azolidine-1,3-dione > (2358) 5 > (2358) 4 > (2358) 1 > (2358) -3.12430882453918 > (2358) -0.434701055288315 > (2358) 3 > (2358) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.1000 1.6900 0.0000 C 0 0 0 0 0 0 -2.1000 0.7200 0.0000 C 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -0.4300 0.7200 0.0000 C 0 0 0 0 0 0 -0.4300 1.6900 0.0000 C 0 0 0 0 0 0 -1.2600 2.1800 0.0000 C 0 0 0 0 0 0 1.2600 1.6900 0.0000 C 0 0 0 0 0 0 1.2600 0.7300 0.0000 N 0 0 0 0 0 0 0.4100 0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -0.7300 0.0000 O 0 0 0 0 0 0 2.1000 0.2400 0.0000 C 0 0 0 0 0 0 2.1000 -0.7200 0.0000 C 0 0 0 0 0 0 2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 3.7800 -0.7200 0.0000 C 0 0 0 0 0 0 3.7800 0.2500 0.0000 C 0 0 0 0 0 0 2.9400 0.7300 0.0000 C 0 0 0 0 0 0 2.9400 1.7000 0.0000 O 0 0 0 0 0 0 2.9400 -2.1800 0.0000 Cl 0 0 0 0 0 0 2.1000 2.1800 0.0000 O 0 0 0 0 0 0 -2.9400 0.2400 0.0000 C 0 0 0 0 0 0 -3.7800 0.7200 0.0000 O 0 0 0 0 0 0 -2.9400 -0.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 20 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 19 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 20 21 1 0 20 22 2 0 M END > (2359) R458805 > (2359) C15H8ClNO5 > (2359) 317.684967041016 > (2359) > (2359) 30 > (2359) G > (2359) 6 > (2359) MyriaScreenII > (2359) http://myriascreen.com/ > (2359) c1c(cc2c(c1)C(N(C2=O)c1cc(ccc1O)Cl)=O)C(O)=O > (2359) 2-(5-chloro-2-hydroxyphenyl)-1,3-dioxobenzo[c]azoline-5-carboxylic acid > (2359) 6 > (2359) 4 > (2359) 3 > (2359) -3.29219245910645 > (2359) 0.943898260593414 > (2359) 5 > (2359) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.3600 1.6900 0.0000 C 0 0 0 0 0 0 -3.3600 0.7200 0.0000 C 0 0 0 0 0 0 -2.5200 0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 0.7200 0.0000 C 0 0 0 0 0 0 -1.6900 1.6900 0.0000 C 0 0 0 0 0 0 -2.5200 2.1800 0.0000 C 0 0 0 0 0 0 0.0000 1.6900 0.0000 C 0 0 0 0 0 0 0.0000 0.7300 0.0000 N 0 0 0 0 0 0 -0.8500 0.2400 0.0000 C 0 0 0 0 0 0 -0.8500 -0.7300 0.0000 O 0 0 0 0 0 0 0.8400 0.2500 0.0000 C 0 0 0 0 0 0 1.6800 0.7300 0.0000 C 0 0 0 0 0 0 2.5200 0.2500 0.0000 C 0 0 0 0 0 0 2.5200 -0.7200 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -0.7200 0.0000 C 0 0 0 0 0 0 1.6800 -2.1800 0.0000 Cl 0 0 0 0 0 0 3.3600 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 2.1800 0.0000 O 0 0 0 0 0 0 -2.5200 -0.7300 0.0000 N 0 0 0 0 0 0 -1.6800 -1.2100 0.0000 O 0 0 0 0 0 0 -3.3600 -1.2200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 19 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 18 1 0 15 16 2 0 15 17 1 0 20 21 1 0 20 22 2 0 M CHG 2 20 1 21 -1 M END > (2360) R459224 > (2360) C15H9ClN2O4 > (2360) 316.700225830078 > (2360) > (2360) 30 > (2360) H > (2360) 6 > (2360) MyriaScreenII > (2360) http://myriascreen.com/ > (2360) c1cc(c2c(c1)C(N(C2=O)c1ccc(c(c1)Cl)C)=O)[N+]([O-])=O > (2360) 2-(3-chloro-4-methylphenyl)-4-nitrobenzo[c]azoline-1,3-dione > (2360) 6 > (2360) 4 > (2360) 0 > (2360) -3.8504912853241 > (2360) 1.7803498506546 > (2360) 4 > (2360) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 2.4400 0.4500 0.0000 C 0 0 0 0 0 0 1.4700 1.0000 0.0000 C 0 0 0 0 0 0 0.4700 1.0000 0.0000 N 0 0 0 0 0 0 -0.4000 0.4700 0.0000 C 0 0 0 0 0 0 -0.4000 -0.5300 0.0000 C 0 0 0 0 0 0 -1.2600 -1.0300 0.0000 C 0 0 0 0 0 0 -2.1300 -0.5300 0.0000 C 0 0 0 0 0 0 -2.1300 0.4700 0.0000 C 0 0 0 0 0 0 -1.2600 0.9700 0.0000 C 0 0 0 0 0 0 -3.0000 -1.0300 0.0000 C 0 0 0 0 0 0 -3.0700 -2.0300 0.0000 C 0 0 0 0 0 0 -3.8900 -0.5900 0.0000 O 0 0 0 0 0 0 1.9200 2.0300 0.0000 O 0 0 0 0 0 0 3.0700 -0.3300 0.0000 C 0 0 0 0 0 0 3.8900 0.0100 0.0000 C 0 0 0 0 0 0 2.0500 -0.5000 0.0000 C 0 0 0 0 0 0 2.9600 1.0800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 16 1 0 1 17 1 0 2 3 1 0 2 13 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 10 12 2 0 14 15 1 0 M END > (2361) ST060518 > (2361) C14H19NO2 > (2361) 233.310394287109 > (2361) > (2361) 30 > (2361) A > (2361) 7 > (2361) MyriaScreenII > (2361) http://myriascreen.com/ > (2361) C(C(Nc1ccc(C(C)=O)cc1)=O)(CC)(C)C > (2361) N-(4-acetylphenyl)-2,2-dimethylbutanamide > (2361) 3 > (2361) 4 > (2361) 2 > (2361) -4.23965692520142 > (2361) 4.09296417236328 > (2361) 2 > (2361) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.2000 -0.0200 0.0000 N 0 0 0 0 0 0 -3.1400 0.2200 0.0000 C 0 0 0 0 0 0 -3.4100 1.1900 0.0000 C 0 0 0 0 0 0 -4.3500 1.4300 0.0000 C 0 0 0 0 0 0 -5.0500 0.7400 0.0000 C 0 0 0 0 0 0 -4.8000 -0.2100 0.0000 C 0 0 0 0 0 0 -3.8700 -0.5100 0.0000 C 0 0 0 0 0 0 -1.4400 0.6500 0.0000 C 0 0 0 0 0 0 -0.6300 0.1300 0.0000 C 0 0 0 0 0 0 -0.8000 -0.8100 0.0000 C 0 0 0 0 0 0 -1.7700 -0.9300 0.0000 C 0 0 0 0 0 0 -2.2900 -1.8100 0.0000 O 0 0 0 0 0 0 0.3500 0.5200 0.0000 C 0 0 0 0 0 0 1.1300 -0.1100 0.0000 N 0 0 0 0 0 0 2.1000 0.1300 0.0000 C 0 0 0 0 0 0 2.8800 -0.4900 0.0000 C 0 0 0 0 0 0 3.8900 -0.2100 0.0000 C 0 0 0 0 0 0 4.1100 0.7800 0.0000 C 0 0 0 0 0 0 3.3100 1.4500 0.0000 C 0 0 0 0 0 0 2.3500 1.1300 0.0000 C 0 0 0 0 0 0 1.6400 1.8100 0.0000 C 0 0 0 0 0 0 5.0500 1.0700 0.0000 C 0 0 0 0 0 0 2.6500 -1.4500 0.0000 C 0 0 0 0 0 0 0.5000 1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 11 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 2 0 13 14 1 0 13 24 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 23 1 0 17 18 2 0 18 19 1 0 18 22 1 0 19 20 2 0 20 21 1 0 M END > (2362) ST060574 > (2362) C20H22N2O2 > (2362) 322.406951904297 > (2362) > (2362) 30 > (2362) B > (2362) 7 > (2362) MyriaScreenII > (2362) http://myriascreen.com/ > (2362) N1(c2ccccc2)CC(C(Nc2c(cc(C)cc2C)C)=O)CC1=O > (2362) (5-oxo-1-phenylpyrrolidin-3-yl)-N-(2,4,6-trimethylphenyl)carboxamide > (2362) 4 > (2362) 4 > (2362) 1 > (2362) -4.794677734375 > (2362) 4.33172941207886 > (2362) 2 > (2362) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.2500 1.7800 0.0000 C 0 0 0 0 0 0 -1.2300 1.7700 0.0000 N 0 0 0 0 0 0 -0.7200 0.8900 0.0000 C 0 0 0 0 0 0 -1.2300 0.0200 0.0000 C 0 0 0 0 0 0 -0.7100 -0.8700 0.0000 N 0 0 0 0 0 0 0.2900 -0.8700 0.0000 C 0 0 0 0 0 0 0.8000 -1.7400 0.0000 C 0 0 0 0 0 0 1.7900 -1.7400 0.0000 C 0 0 0 0 0 0 2.2900 -0.8700 0.0000 C 0 0 0 0 0 0 3.2900 -0.8700 0.0000 C 0 0 0 0 0 0 3.7800 -1.7400 0.0000 C 0 0 0 0 0 0 3.2800 -2.6000 0.0000 C 0 0 0 0 0 0 2.2900 -2.6000 0.0000 C 0 0 0 0 0 0 -2.2500 0.0200 0.0000 O 0 0 0 0 0 0 0.2800 0.8900 0.0000 O 0 0 0 0 0 0 -2.8100 2.6000 0.0000 N 0 0 0 0 0 0 -3.7600 2.3100 0.0000 C 0 0 0 0 0 0 -3.7800 1.3500 0.0000 C 0 0 0 0 0 0 -2.8600 1.0000 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 19 1 0 2 3 1 0 3 4 1 0 3 15 2 0 4 5 1 0 4 14 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (2363) ST060718 > (2363) C13H13N3O2S > (2363) 275.331237792969 > (2363) > (2363) 30 > (2363) C > (2363) 7 > (2363) MyriaScreenII > (2363) http://myriascreen.com/ > (2363) c1(NC(C(NCCc2ccccc2)=O)=O)nccs1 > (2363) N'-(2-phenylethyl)-N-(1,3-thiazol-2-yl)ethane-1,2-diamide > (2363) 5 > (2363) 4 > (2363) 3 > (2363) -3.5625307559967 > (2363) 1.67440605163574 > (2363) 2 > (2363) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.7400 -0.0900 0.0000 N 0 0 0 0 0 0 -2.6200 0.3600 0.0000 C 0 0 0 0 0 0 -3.4500 -0.1700 0.0000 C 0 0 0 0 0 0 -4.3400 0.2600 0.0000 C 0 0 0 0 0 0 -4.4200 1.2500 0.0000 C 0 0 0 0 0 0 -3.5600 1.8100 0.0000 C 0 0 0 0 0 0 -2.6800 1.3800 0.0000 C 0 0 0 0 0 0 -5.3500 1.6700 0.0000 C 0 0 0 0 0 0 -0.8800 0.4200 0.0000 C 0 0 0 0 0 0 -0.1400 -0.2300 0.0000 C 0 0 0 0 0 0 -0.5400 -1.1400 0.0000 C 0 0 0 0 0 0 -1.5300 -1.0600 0.0000 C 0 0 0 0 0 0 -2.2200 -1.8100 0.0000 O 0 0 0 0 0 0 0.8000 0.0900 0.0000 C 0 0 0 0 0 0 1.5800 -0.5700 0.0000 N 0 0 0 0 0 0 2.5400 -0.2600 0.0000 C 0 0 0 0 0 0 2.7300 0.7400 0.0000 C 0 0 0 0 0 0 3.6700 1.0800 0.0000 C 0 0 0 0 0 0 4.4200 0.4400 0.0000 C 0 0 0 0 0 0 4.2300 -0.5500 0.0000 C 0 0 0 0 0 0 3.3200 -0.9000 0.0000 C 0 0 0 0 0 0 5.3500 0.7900 0.0000 F 0 0 0 0 0 0 1.0200 1.0600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 12 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 2 0 14 15 1 0 14 23 2 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 M END > (2364) ST060732 > (2364) C18H17FN2O2 > (2364) 312.343658447266 > (2364) > (2364) 30 > (2364) D > (2364) 7 > (2364) MyriaScreenII > (2364) http://myriascreen.com/ > (2364) N1(c2ccc(C)cc2)CC(C(Nc2ccc(F)cc2)=O)CC1=O > (2364) N-(4-fluorophenyl)[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carboxamide > (2364) 4 > (2364) 4 > (2364) 1 > (2364) -4.46578454971313 > (2364) 3.75337028503418 > (2364) 2 > (2364) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.8800 0.0100 0.0000 C 0 0 0 0 0 0 0.0100 0.5200 0.0000 C 0 0 0 0 0 0 -0.8600 0.0400 0.0000 C 0 0 0 0 0 0 -0.8600 -0.9600 0.0000 C 0 0 0 0 0 0 -1.7300 -1.4500 0.0000 C 0 0 0 0 0 0 -2.6100 -0.9400 0.0000 C 0 0 0 0 0 0 -2.6100 0.0600 0.0000 C 0 0 0 0 0 0 -1.7300 0.5500 0.0000 C 0 0 0 0 0 0 -3.4700 -1.4400 0.0000 F 0 0 0 0 0 0 0.8800 -0.9900 0.0000 C 0 0 0 0 0 0 1.7300 -1.4800 0.0000 N 0 0 0 0 0 0 2.6000 -0.9900 0.0000 C 0 0 0 0 0 0 2.6000 0.0100 0.0000 N 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.5000 0.0000 O 0 0 0 0 0 0 3.4700 -1.4900 0.0000 O 0 0 0 0 0 0 0.0100 -1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 10 1 0 1 14 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 M END > (2365) ST060772 > (2365) C11H7FN2O3 > (2365) 234.186660766602 > (2365) > (2365) 30 > (2365) E > (2365) 7 > (2365) MyriaScreenII > (2365) http://myriascreen.com/ > (2365) C1(=C/c2ccc(F)cc2)/C(NC(=O)NC1=O)=O > (2365) 5-[(4-fluorophenyl)methylene]-1,3-dihydropyrimidine-2,4,6-trione > (2365) 5 > (2365) 4 > (2365) 0 > (2365) -2.98227691650391 > (2365) 0.569742560386658 > (2365) 3 > (2365) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 21 0 0 0 0 0 0 0 0999 V2000 1.7600 -2.4800 0.0000 C 0 0 0 0 0 0 2.6300 -1.9900 0.0000 C 0 0 0 0 0 0 3.4800 -2.4800 0.0000 C 0 0 0 0 0 0 3.4800 -3.5000 0.0000 C 0 0 0 0 0 0 2.6300 -3.9700 0.0000 C 0 0 0 0 0 0 1.7600 -3.4600 0.0000 C 0 0 0 0 0 0 4.3300 -4.0100 0.0000 C 0 0 0 0 0 0 0.8700 -1.9600 0.0000 O 0 0 0 0 0 0 0.8700 -0.9700 0.0000 C 0 0 0 0 0 0 -0.0100 -0.4600 0.0000 C 0 0 0 0 0 0 -0.0100 0.5300 0.0000 N 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -1.7200 0.5300 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 N 0 0 0 0 0 0 -2.6000 1.9900 0.0000 C 0 0 0 0 0 0 -3.4800 2.5100 0.0000 C 0 0 0 0 0 0 -3.4800 3.5000 0.0000 C 0 0 0 0 0 0 -2.6000 4.0100 0.0000 C 0 0 0 0 0 0 -4.3300 4.0100 0.0000 C 0 0 0 0 0 0 -1.7200 -0.5000 0.0000 O 0 0 0 0 0 0 -0.8900 2.0300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 8 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 21 2 0 13 14 1 0 13 20 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 M END > (2366) ST060885 > (2366) C16H24N2O3 > (2366) 292.378234863281 > (2366) > (2366) 30 > (2366) F > (2366) 7 > (2366) MyriaScreenII > (2366) http://myriascreen.com/ > (2366) c1(ccc(C)cc1)OCCNC(C(NCCC(C)C)=O)=O > (2366) N'-(3-methylbutyl)-N-[2-(4-methylphenoxy)ethyl]ethane-1,2-diamide > (2366) 5 > (2366) 4 > (2366) 7 > (2366) -4.32954883575439 > (2366) 3.73228311538696 > (2366) 3 > (2366) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.5300 -0.7200 0.0000 C 0 0 0 0 0 0 1.1900 0.0400 0.0000 S 0 0 0 0 0 0 2.1000 -0.3400 0.0000 C 0 0 0 0 0 0 2.0200 -1.3400 0.0000 N 0 0 0 0 0 0 1.0500 -1.5700 0.0000 N 0 0 0 0 0 0 2.9600 0.1800 0.0000 N 0 0 0 0 0 0 3.8100 0.6900 0.0000 C 0 0 0 0 0 0 4.8600 0.1600 0.0000 C 0 0 0 0 0 0 3.8100 1.5700 0.0000 O 0 0 0 0 0 0 -0.4600 -0.6400 0.0000 C 0 0 0 0 0 0 -0.8900 0.2600 0.0000 O 0 0 0 0 0 0 -1.8800 0.3600 0.0000 C 0 0 0 0 0 0 -2.3100 1.2500 0.0000 C 0 0 0 0 0 0 -3.2900 1.3400 0.0000 C 0 0 0 0 0 0 -3.8700 0.5300 0.0000 C 0 0 0 0 0 0 -3.4400 -0.3800 0.0000 C 0 0 0 0 0 0 -2.4400 -0.4700 0.0000 C 0 0 0 0 0 0 -4.8600 0.6100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 10 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (2367) ST060911 > (2367) C12H13N3O2S > (2367) 263.320251464844 > (2367) > (2367) 30 > (2367) G > (2367) 7 > (2367) MyriaScreenII > (2367) http://myriascreen.com/ > (2367) c1(sc(NC(C)=O)nn1)COc1ccc(C)cc1 > (2367) N-{5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl}acetamide > (2367) 5 > (2367) 4 > (2367) 2 > (2367) -3.5507345199585 > (2367) 1.59501051902771 > (2367) 2 > (2367) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1600 0.2500 0.0000 N 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 O 0 0 0 0 0 0 0.4300 1.2500 0.0000 O 0 0 0 0 0 0 -2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -2.1600 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 16 1 0 2 3 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 2 0 5 6 1 0 6 7 1 0 6 9 1 0 7 8 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (2368) ST060923 > (2368) C14H20N2O2 > (2368) 248.325073242188 > (2368) > (2368) 30 > (2368) H > (2368) 7 > (2368) MyriaScreenII > (2368) http://myriascreen.com/ > (2368) c1(NC(C(NC(CC)C)=O)=O)cc(c(C)cc1)C > (2368) N-(3,4-dimethylphenyl)-N'-(methylpropyl)ethane-1,2-diamide > (2368) 4 > (2368) 4 > (2368) 3 > (2368) -3.954350233078 > (2368) 3.28738498687744 > (2368) 2 > (2368) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 1.2900 0.2300 0.0000 C 0 0 0 0 0 0 0.4300 -0.2800 0.0000 C 0 0 0 0 0 0 -0.4300 0.2100 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.7400 0.0000 C 0 0 0 0 0 0 1.2900 1.2300 0.0000 C 0 0 0 0 0 0 2.1600 1.7600 0.0000 C 0 0 0 0 0 0 -1.3100 -0.3200 0.0000 N 0 0 0 0 0 0 -2.1900 0.1600 0.0000 C 0 0 0 0 0 0 -2.1900 1.1800 0.0000 C 0 0 0 0 0 0 -3.0200 -0.3200 0.0000 O 0 0 0 0 0 0 2.1600 -0.2800 0.0000 N 0 0 0 0 0 0 2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 1.2900 -1.7400 0.0000 C 0 0 0 0 0 0 0.4500 -1.2500 0.0000 C 0 0 0 0 0 0 3.0200 -1.7600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 9 11 2 0 12 13 1 0 13 14 1 0 13 16 2 0 14 15 1 0 M END > (2369) ST060990 > (2369) C12H16N2O2 > (2369) 220.27131652832 > (2369) > (2369) 30 > (2369) A > (2369) 8 > (2369) MyriaScreenII > (2369) http://myriascreen.com/ > (2369) c1(cc(ccc1C)NC(C)=O)NC(CC)=O > (2369) N-[5-(acetylamino)-2-methylphenyl]propanamide > (2369) 4 > (2369) 4 > (2369) 1 > (2369) -3.36855435371399 > (2369) 1.77430212497711 > (2369) 2 > (2369) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.3300 -0.1600 0.0000 N 0 0 0 0 0 0 -2.6900 -1.1000 0.0000 C 0 0 0 0 0 0 -3.6800 -1.2400 0.0000 C 0 0 0 0 0 0 -4.0500 -2.1500 0.0000 C 0 0 0 0 0 0 -3.3900 -2.9500 0.0000 C 0 0 0 0 0 0 -2.4200 -2.7800 0.0000 C 0 0 0 0 0 0 -2.0600 -1.8600 0.0000 C 0 0 0 0 0 0 -1.3600 -0.0400 0.0000 C 0 0 0 0 0 0 -1.1600 0.9300 0.0000 C 0 0 0 0 0 0 -2.0300 1.4400 0.0000 C 0 0 0 0 0 0 -2.7600 0.7700 0.0000 N 0 0 0 0 0 0 -2.1400 2.4400 0.0000 C 0 0 0 0 0 0 -0.2900 1.4400 0.0000 C 0 0 0 0 0 0 0.5800 0.9300 0.0000 N 0 0 0 0 0 0 1.4800 1.4400 0.0000 C 0 0 0 0 0 0 2.3200 0.9500 0.0000 C 0 0 0 0 0 0 3.2000 1.4400 0.0000 C 0 0 0 0 0 0 3.2000 2.4500 0.0000 C 0 0 0 0 0 0 2.3200 2.9500 0.0000 C 0 0 0 0 0 0 1.4800 2.4500 0.0000 C 0 0 0 0 0 0 4.0500 0.9500 0.0000 Cl 0 0 0 0 0 0 -0.2900 2.4400 0.0000 O 0 0 0 0 0 0 -0.6900 -0.7900 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 2 0 8 23 1 0 9 10 1 0 9 13 1 0 10 11 2 0 10 12 1 0 13 14 1 0 13 22 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 M END > (2370) ST061012 > (2370) C17H13Cl2N3O > (2370) 346.215240478516 > (2370) > (2370) 30 > (2370) B > (2370) 8 > (2370) MyriaScreenII > (2370) http://myriascreen.com/ > (2370) n1(c2ccccc2)c(c(C(Nc2cc(ccc2)Cl)=O)c(n1)C)Cl > (2370) (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(3-chlorophenyl)carboxamide > (2370) 4 > (2370) 4 > (2370) 1 > (2370) -4.87964677810669 > (2370) 4.90762090682983 > (2370) 1 > (2370) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.7500 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8700 0.2400 0.0000 C 0 0 0 0 0 0 -0.0100 -0.2700 0.0000 C 0 0 0 0 0 0 -0.0100 -1.2600 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7700 0.0000 N 0 0 0 0 0 0 -1.7500 -1.2600 0.0000 C 0 0 0 0 0 0 -2.6100 -1.7700 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2600 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2700 0.0000 C 0 0 0 0 0 0 -2.6100 0.2400 0.0000 C 0 0 0 0 0 0 0.8700 -1.7400 0.0000 C 0 0 0 0 0 0 1.7500 -1.2300 0.0000 C 0 0 0 0 0 0 2.6100 -1.7000 0.0000 C 0 0 0 0 0 0 3.4600 -1.1900 0.0000 C 0 0 0 0 0 0 0.9000 0.2000 0.0000 C 0 0 0 0 0 0 -0.8300 1.2600 0.0000 C 0 0 0 0 0 0 0.0200 1.7400 0.0000 O 0 0 0 0 0 0 -1.6800 1.7700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 16 1 0 3 4 2 0 3 15 1 0 4 5 1 0 4 11 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 1 0 16 17 1 0 16 18 2 0 M END > (2371) ST061059 > (2371) C15H17NO2 > (2371) 243.305526733398 > (2371) > (2371) 30 > (2371) C > (2371) 8 > (2371) MyriaScreenII > (2371) http://myriascreen.com/ > (2371) c12c(c(c(CCCC)nc1cccc2)C)C(O)=O > (2371) 2-butyl-3-methylquinoline-4-carboxylic acid > (2371) 3 > (2371) 4 > (2371) 5 > (2371) -4.46521329879761 > (2371) 4.73034715652466 > (2371) 2 > (2371) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 1.3100 -0.7600 0.0000 C 0 0 0 0 0 0 0.4600 -0.2800 0.0000 C 0 0 0 0 0 0 -0.4000 -0.7600 0.0000 C 0 0 0 0 0 0 -0.4000 -1.7600 0.0000 C 0 0 0 0 0 0 0.4600 -2.2500 0.0000 C 0 0 0 0 0 0 1.3100 -1.7600 0.0000 C 0 0 0 0 0 0 -1.2800 -2.2800 0.0000 O 0 0 0 0 0 0 -2.1600 -1.7600 0.0000 C 0 0 0 0 0 0 -3.0400 -2.2800 0.0000 C 0 0 0 0 0 0 -3.9000 -1.8100 0.0000 C 0 0 0 0 0 0 2.1900 -0.2500 0.0000 C 0 0 0 0 0 0 2.1900 0.7600 0.0000 C 0 0 0 0 0 0 3.0400 1.2800 0.0000 C 0 0 0 0 0 0 3.9000 0.7600 0.0000 O 0 0 0 0 0 0 3.0400 2.2800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 11 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 M END > (2372) ST061069 > (2372) C12H16O3 > (2372) 208.257232666016 > (2372) > (2372) 30 > (2372) D > (2372) 8 > (2372) MyriaScreenII > (2372) http://myriascreen.com/ > (2372) c1(ccc(OCCC)cc1)CCC(O)=O > (2372) 3-(4-propoxyphenyl)propanoic acid > (2372) 3 > (2372) 4 > (2372) 5 > (2372) -3.83266496658325 > (2372) 3.41475248336792 > (2372) 3 > (2372) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.8000 1.5100 0.0000 C 0 0 0 0 0 0 -0.0800 2.2000 0.0000 C 0 0 0 0 0 0 0.8100 1.7300 0.0000 N 0 0 0 0 0 0 0.6300 0.7400 0.0000 C 0 0 0 0 0 0 -0.3600 0.6100 0.0000 N 0 0 0 0 0 0 1.3300 0.0300 0.0000 C 0 0 0 0 0 0 1.0400 -0.9400 0.0000 C 0 0 0 0 0 0 1.7300 -1.6600 0.0000 C 0 0 0 0 0 0 2.7100 -1.4100 0.0000 C 0 0 0 0 0 0 2.9900 -0.4500 0.0000 C 0 0 0 0 0 0 2.2900 0.2700 0.0000 C 0 0 0 0 0 0 3.4100 -2.1400 0.0000 N 0 0 0 0 0 0 3.2500 -3.1200 0.0000 C 0 0 0 0 0 0 4.1300 -3.5700 0.0000 C 0 0 0 0 0 0 4.9700 -3.0300 0.0000 C 0 0 0 0 0 0 2.3500 -3.5700 0.0000 O 0 0 0 0 0 0 -0.3100 3.1600 0.0000 C 0 0 0 0 0 0 -1.2600 3.4400 0.0000 C 0 0 0 0 0 0 -1.9800 2.7400 0.0000 C 0 0 0 0 0 0 -1.7500 1.7900 0.0000 C 0 0 0 0 0 0 -2.9500 3.0300 0.0000 N 0 0 0 0 0 0 -3.7100 2.3700 0.0000 C 0 0 0 0 0 0 -4.6800 2.6200 0.0000 C 0 0 0 0 0 0 -4.9700 3.5700 0.0000 C 0 0 0 0 0 0 -3.3200 1.4400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 13 16 2 0 14 15 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 22 25 2 0 23 24 1 0 M END > (2373) ST061162 > (2373) C19H20N4O2 > (2373) 336.3935546875 > (2373) > (2373) 30 > (2373) E > (2373) 8 > (2373) MyriaScreenII > (2373) http://myriascreen.com/ > (2373) c12c([nH]c(n1)c1ccc(NC(CC)=O)cc1)ccc(c2)NC(CC)=O > (2373) N-{2-[4-(propanoylamino)phenyl]benzimidazol-5-yl}propanamide > (2373) 6 > (2373) 4 > (2373) 2 > (2373) -4.52017211914063 > (2373) 3.8814549446106 > (2373) 2 > (2373) 3 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -1.5600 -0.3700 0.0000 N 0 0 0 0 0 0 -2.5500 -0.2900 0.0000 C 0 0 0 0 0 0 -2.9800 0.6200 0.0000 C 0 0 0 0 0 0 -3.9800 0.6700 0.0000 C 0 0 0 0 0 0 -4.5500 -0.1300 0.0000 C 0 0 0 0 0 0 -4.1200 -1.0600 0.0000 C 0 0 0 0 0 0 -3.1300 -1.1100 0.0000 C 0 0 0 0 0 0 -5.5400 -0.0200 0.0000 C 0 0 0 0 0 0 -5.9200 0.9000 0.0000 C 0 0 0 0 0 0 -1.0100 0.4300 0.0000 C 0 0 0 0 0 0 -0.0400 0.1300 0.0000 C 0 0 0 0 0 0 -0.0400 -0.8700 0.0000 C 0 0 0 0 0 0 -1.0100 -1.1700 0.0000 C 0 0 0 0 0 0 -1.3400 -2.1300 0.0000 O 0 0 0 0 0 0 0.8400 0.6500 0.0000 C 0 0 0 0 0 0 1.7200 0.1300 0.0000 N 0 0 0 0 0 0 2.5700 0.6200 0.0000 C 0 0 0 0 0 0 2.5700 1.6400 0.0000 C 0 0 0 0 0 0 3.4500 2.1300 0.0000 C 0 0 0 0 0 0 4.3300 1.6100 0.0000 C 0 0 0 0 0 0 4.3300 0.6500 0.0000 C 0 0 0 0 0 0 3.4500 0.1300 0.0000 C 0 0 0 0 0 0 5.1800 2.1100 0.0000 O 0 0 0 0 0 0 6.0700 1.6100 0.0000 C 0 0 0 0 0 0 6.0700 0.6500 0.0000 C 0 0 0 0 0 0 5.1800 0.1300 0.0000 C 0 0 0 0 0 0 5.1800 -0.8700 0.0000 C 0 0 0 0 0 0 6.0700 -1.3600 0.0000 C 0 0 0 0 0 0 0.8400 1.6100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 13 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 2 0 15 16 1 0 15 29 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (2374) ST061435 > (2374) C24H30N2O3 > (2374) 394.513885498047 > (2374) > (2374) 30 > (2374) F > (2374) 8 > (2374) MyriaScreenII > (2374) http://myriascreen.com/ > (2374) N1(c2ccc(CC)cc2)CC(C(Nc2ccc(OCCCCC)cc2)=O)CC1=O > (2374) [1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-N-(4-pentyloxyphenyl)carboxamide > (2374) 5 > (2374) 3 > (2374) 5 > (2374) -5.70977354049683 > (2374) 6.19271326065063 > (2374) 3 > (2374) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 1.9200 -1.7500 0.0000 C 0 0 0 0 0 0 2.9000 -1.7500 0.0000 C 0 0 0 0 0 0 3.4100 -0.8800 0.0000 C 0 0 0 0 0 0 4.4100 -0.8800 0.0000 C 0 0 0 0 0 0 4.9000 0.0000 0.0000 C 0 0 0 0 0 0 4.3900 0.8700 0.0000 C 0 0 0 0 0 0 3.3800 0.8400 0.0000 C 0 0 0 0 0 0 2.9000 -0.0400 0.0000 C 0 0 0 0 0 0 4.8600 1.7500 0.0000 O 0 0 0 0 0 0 4.3200 2.5900 0.0000 C 0 0 0 0 0 0 1.2400 -2.5200 0.0000 S 0 0 0 0 0 0 0.3300 -2.1000 0.0000 C 0 0 0 0 0 0 0.4200 -1.1200 0.0000 N 0 0 0 0 0 0 1.4000 -0.9100 0.0000 N 0 0 0 0 0 0 -0.5600 -2.5900 0.0000 N 0 0 0 0 0 0 -1.4400 -2.0700 0.0000 C 0 0 0 0 0 0 -2.3100 -2.5600 0.0000 C 0 0 0 0 0 0 -3.1700 -2.0700 0.0000 O 0 0 0 0 0 0 -4.0400 -2.5600 0.0000 C 0 0 0 0 0 0 -4.9000 -2.0700 0.0000 C 0 0 0 0 0 0 -1.4200 -1.0900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 14 2 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (2375) ST061681 > (2375) C14H17N3O3S > (2375) 307.373413085938 > (2375) > (2375) 30 > (2375) G > (2375) 8 > (2375) MyriaScreenII > (2375) http://myriascreen.com/ > (2375) c1(Cc2ccc(OC)cc2)sc(NC(COCC)=O)nn1 > (2375) 2-ethoxy-N-{5-[(4-methoxyphenyl)methyl](1,3,4-thiadiazol-2-yl)}acetamide > (2375) 6 > (2375) 4 > (2375) 4 > (2375) -3.60796618461609 > (2375) 1.05764997005463 > (2375) 3 > (2375) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 2.5600 -0.0200 0.0000 C 0 0 0 0 0 0 3.1500 -0.8300 0.0000 C 0 0 0 0 0 0 4.0800 -0.5300 0.0000 C 0 0 0 0 0 0 4.1000 0.4200 0.0000 C 0 0 0 0 0 0 3.1600 0.7500 0.0000 S 0 0 0 0 0 0 4.9500 0.9800 0.0000 C 0 0 0 0 0 0 4.9100 -1.1300 0.0000 C 0 0 0 0 0 0 2.8300 -1.8000 0.0000 C 0 0 0 0 0 0 3.5100 -2.5600 0.0000 N 0 0 0 0 0 0 1.8400 -2.0100 0.0000 O 0 0 0 0 0 0 1.5600 -0.0200 0.0000 N 0 0 0 0 0 0 1.0600 0.8300 0.0000 C 0 0 0 0 0 0 0.0500 0.8300 0.0000 C 0 0 0 0 0 0 -0.4200 1.7100 0.0000 O 0 0 0 0 0 0 -1.4300 1.7200 0.0000 C 0 0 0 0 0 0 -1.9300 2.5600 0.0000 C 0 0 0 0 0 0 -2.9200 2.5600 0.0000 C 0 0 0 0 0 0 -3.4300 1.7100 0.0000 C 0 0 0 0 0 0 -2.9400 0.8500 0.0000 C 0 0 0 0 0 0 -1.9300 0.8500 0.0000 C 0 0 0 0 0 0 -4.4500 1.7200 0.0000 C 0 0 0 0 0 0 -4.9500 0.8300 0.0000 C 0 0 0 0 0 0 1.5500 1.6900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 6 1 0 8 9 1 0 8 10 2 0 11 12 1 0 12 13 1 0 12 23 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 M END > (2376) ST061803 > (2376) C17H20N2O3S > (2376) 332.423492431641 > (2376) > (2376) 30 > (2376) H > (2376) 8 > (2376) MyriaScreenII > (2376) http://myriascreen.com/ > (2376) c1(c(c(C)c(s1)C)C(N)=O)NC(COc1ccc(CC)cc1)=O > (2376) 2-[2-(4-ethylphenoxy)acetylamino]-4,5-dimethylthiophene-3-carboxamide > (2376) 5 > (2376) 4 > (2376) 3 > (2376) -4.17480564117432 > (2376) 3.0193920135498 > (2376) 3 > (2376) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.9100 -0.5500 0.0000 N 0 0 0 0 0 0 -2.9000 -0.5600 0.0000 C 0 0 0 0 0 0 -3.4000 0.3100 0.0000 C 0 0 0 0 0 0 -4.4100 0.3100 0.0000 C 0 0 0 0 0 0 -4.9100 -0.5600 0.0000 C 0 0 0 0 0 0 -4.4000 -1.4200 0.0000 C 0 0 0 0 0 0 -3.4000 -1.4200 0.0000 C 0 0 0 0 0 0 -1.3200 0.2600 0.0000 C 0 0 0 0 0 0 -0.3700 -0.0400 0.0000 C 0 0 0 0 0 0 -0.3700 -1.0500 0.0000 C 0 0 0 0 0 0 -1.3200 -1.3600 0.0000 C 0 0 0 0 0 0 -1.6200 -2.3100 0.0000 O 0 0 0 0 0 0 0.4400 0.5400 0.0000 C 0 0 0 0 0 0 1.3600 0.1400 0.0000 N 0 0 0 0 0 0 2.1600 0.7200 0.0000 C 0 0 0 0 0 0 3.0800 0.3200 0.0000 C 0 0 0 0 0 0 3.8800 0.9200 0.0000 C 0 0 0 0 0 0 3.7800 1.9100 0.0000 C 0 0 0 0 0 0 2.8600 2.3100 0.0000 C 0 0 0 0 0 0 2.0600 1.7200 0.0000 C 0 0 0 0 0 0 3.1800 -0.6700 0.0000 O 0 0 0 0 0 0 4.1000 -1.0700 0.0000 C 0 0 0 0 0 0 4.9100 -0.4800 0.0000 C 0 0 0 0 0 0 0.3300 1.5400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 2 0 13 14 1 0 13 24 2 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 1 0 22 23 1 0 M END > (2377) ST062062 > (2377) C19H20N2O3 > (2377) 324.379486083984 > (2377) > (2377) 30 > (2377) A > (2377) 9 > (2377) MyriaScreenII > (2377) http://myriascreen.com/ > (2377) N1(c2ccccc2)CC(C(Nc2c(cccc2)OCC)=O)CC1=O > (2377) N-(2-ethoxyphenyl)(5-oxo-1-phenylpyrrolidin-3-yl)carboxamide > (2377) 5 > (2377) 4 > (2377) 3 > (2377) -4.50746774673462 > (2377) 3.56252360343933 > (2377) 3 > (2377) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.1300 -0.7200 0.0000 N 0 0 0 0 0 0 -0.6300 0.0200 0.0000 C 0 0 0 0 0 0 -0.3500 1.0400 0.0000 C 0 0 0 0 0 0 -1.1000 1.7800 0.0000 C 0 0 0 0 0 0 -2.1500 1.5000 0.0000 C 0 0 0 0 0 0 -2.4000 0.4700 0.0000 C 0 0 0 0 0 0 -1.6600 -0.2700 0.0000 C 0 0 0 0 0 0 -2.8700 2.2200 0.0000 O 0 0 0 0 0 0 -2.6200 3.2000 0.0000 C 0 0 0 0 0 0 -3.3400 3.9100 0.0000 C 0 0 0 0 0 0 -3.0800 4.8900 0.0000 C 0 0 0 0 0 0 1.7400 -0.7200 0.0000 C 0 0 0 0 0 0 1.7400 -1.6300 0.0000 C 0 0 0 0 0 0 0.9500 -2.1100 0.0000 C 0 0 0 0 0 0 0.1400 -1.6400 0.0000 C 0 0 0 0 0 0 -0.6600 -2.1200 0.0000 O 0 0 0 0 0 0 2.5400 -2.1000 0.0000 C 0 0 0 0 0 0 2.5500 -3.0300 0.0000 N 0 0 0 0 0 0 1.7500 -3.4900 0.0000 C 0 0 0 0 0 0 1.7500 -4.4200 0.0000 C 0 0 0 0 0 0 0.9400 -4.8900 0.0000 C 0 0 0 0 0 0 0.1400 -4.4200 0.0000 C 0 0 0 0 0 0 0.1400 -3.5000 0.0000 C 0 0 0 0 0 0 0.9400 -3.0300 0.0000 N 0 0 0 0 0 0 3.3400 -1.6300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 15 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 1 0 17 25 2 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (2378) ST062066 > (2378) C19H21N3O3 > (2378) 339.394165039063 > (2378) > (2378) 30 > (2378) B > (2378) 9 > (2378) MyriaScreenII > (2378) http://myriascreen.com/ > (2378) N1(c2ccc(OCCC)cc2)CC(C(Nc2ccccn2)=O)CC1=O > (2378) [5-oxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-N-(2-pyridyl)carboxamide > (2378) 6 > (2378) 4 > (2378) 3 > (2378) -4.33423757553101 > (2378) 2.63189792633057 > (2378) 3 > (2378) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -3.0500 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2400 0.0000 C 0 0 0 0 0 0 -2.1700 1.7300 0.0000 C 0 0 0 0 0 0 -1.3200 1.2200 0.0000 C 0 0 0 0 0 0 -1.3300 0.2300 0.0000 C 0 0 0 0 0 0 -2.1900 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4700 -0.2700 0.0000 O 0 0 0 0 0 0 0.3900 0.2100 0.0000 C 0 0 0 0 0 0 1.2500 -0.2900 0.0000 C 0 0 0 0 0 0 2.1900 0.2500 0.0000 N 0 0 0 0 0 0 3.0400 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2400 0.0000 C 0 0 0 0 0 0 4.7700 -0.2600 0.0000 C 0 0 0 0 0 0 4.7500 -1.2500 0.0000 N 0 0 0 0 0 0 3.9000 -1.7400 0.0000 C 0 0 0 0 0 0 3.0400 -1.2400 0.0000 C 0 0 0 0 0 0 1.2300 -1.3800 0.0000 O 0 0 0 0 0 0 -3.8900 1.7400 0.0000 C 0 0 0 0 0 0 -4.7500 1.2600 0.0000 C 0 0 0 0 0 0 -4.7700 0.2700 0.0000 C 0 0 0 0 0 0 -3.9100 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 2 0 2 3 1 0 2 18 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 17 2 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (2379) ST062112 > (2379) C17H14N2O2 > (2379) 278.310424804688 > (2379) > (2379) 30 > (2379) C > (2379) 9 > (2379) MyriaScreenII > (2379) http://myriascreen.com/ > (2379) c12c(ccc(c1)OCC(Nc1ccncc1)=O)cccc2 > (2379) 2-(2-naphthyloxy)-N-(4-pyridyl)acetamide > (2379) 4 > (2379) 4 > (2379) 3 > (2379) -4.0513653755188 > (2379) 2.58988356590271 > (2379) 2 > (2379) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.9700 -0.5100 0.0000 C 0 0 0 0 0 0 -3.7200 -1.1800 0.0000 C 0 0 0 0 0 0 -4.6700 -0.8600 0.0000 C 0 0 0 0 0 0 -5.4100 -1.5200 0.0000 C 0 0 0 0 0 0 -5.2100 -2.5000 0.0000 C 0 0 0 0 0 0 -4.2500 -2.8200 0.0000 C 0 0 0 0 0 0 -3.5100 -2.1400 0.0000 C 0 0 0 0 0 0 -2.0200 -0.8200 0.0000 C 0 0 0 0 0 0 -1.2800 -0.1600 0.0000 C 0 0 0 0 0 0 -1.4800 0.8200 0.0000 C 0 0 0 0 0 0 -2.4300 1.1400 0.0000 C 0 0 0 0 0 0 -3.1800 0.4700 0.0000 C 0 0 0 0 0 0 -0.7300 1.4900 0.0000 O 0 0 0 0 0 0 0.2100 1.1700 0.0000 C 0 0 0 0 0 0 0.9400 1.8400 0.0000 C 0 0 0 0 0 0 1.9000 1.5300 0.0000 N 0 0 0 0 0 0 2.8400 1.2300 0.0000 C 0 0 0 0 0 0 3.1500 0.2800 0.0000 N 0 0 0 0 0 0 4.1500 0.2800 0.0000 N 0 0 0 0 0 0 4.4600 1.2300 0.0000 C 0 0 0 0 0 0 3.6500 1.8100 0.0000 S 0 0 0 0 0 0 5.4100 1.5300 0.0000 C 0 0 0 0 0 0 0.7300 2.8200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 12 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 M END > (2380) ST062198 > (2380) C17H15N3O2S > (2380) 325.39111328125 > (2380) > (2380) 30 > (2380) D > (2380) 9 > (2380) MyriaScreenII > (2380) http://myriascreen.com/ > (2380) c1(c2ccccc2)ccc(OCC(Nc2nnc(s2)C)=O)cc1 > (2380) N-(5-methyl(1,3,4-thiadiazol-2-yl))-2-(4-phenylphenoxy)acetamide > (2380) 5 > (2380) 4 > (2380) 2 > (2380) -4.29104137420654 > (2380) 2.91848111152649 > (2380) 2 > (2380) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.0200 0.4000 0.0000 C 0 0 0 0 0 0 -0.1500 -0.0900 0.0000 N 0 0 0 0 0 0 0.7100 0.4100 0.0000 C 0 0 0 0 0 0 1.5800 -0.0900 0.0000 C 0 0 0 0 0 0 2.4400 0.4100 0.0000 C 0 0 0 0 0 0 3.3200 -0.0900 0.0000 C 0 0 0 0 0 0 3.3200 -1.1000 0.0000 C 0 0 0 0 0 0 2.4400 -1.6000 0.0000 C 0 0 0 0 0 0 1.5800 -1.1000 0.0000 C 0 0 0 0 0 0 4.1800 0.4100 0.0000 Cl 0 0 0 0 0 0 0.7100 1.4100 0.0000 O 0 0 0 0 0 0 -1.9300 0.0000 0.0000 N 0 0 0 0 0 0 -2.6000 0.7300 0.0000 N 0 0 0 0 0 0 -2.1000 1.6000 0.0000 N 0 0 0 0 0 0 -1.1300 1.4000 0.0000 N 0 0 0 0 0 0 -3.5900 0.6300 0.0000 C 0 0 0 0 0 0 -4.1800 1.4300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 15 1 0 2 3 1 0 3 4 1 0 3 11 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 M END > (2381) ST062450 > (2381) C10H10ClN5O > (2381) 251.675201416016 > (2381) > (2381) 30 > (2381) E > (2381) 9 > (2381) MyriaScreenII > (2381) http://myriascreen.com/ > (2381) c1(NC(c2cc(ccc2)Cl)=O)nn(CC)nn1 > (2381) (3-chlorophenyl)-N-(2-ethyl(1,2,3,4-tetraazol-5-yl))carboxamide > (2381) 6 > (2381) 4 > (2381) 2 > (2381) -3.40881586074829 > (2381) 1.50044655799866 > (2381) 1 > (2381) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 2.4200 -1.2900 0.0000 C 0 0 0 0 0 0 1.8200 -0.4700 0.0000 C 0 0 0 0 0 0 2.4300 0.3100 0.0000 S 0 0 0 0 0 0 3.3600 -0.0100 0.0000 C 0 0 0 0 0 0 3.3500 -0.9800 0.0000 C 0 0 0 0 0 0 4.1800 -1.5700 0.0000 C 0 0 0 0 0 0 4.2100 0.5300 0.0000 C 0 0 0 0 0 0 0.8200 -0.4700 0.0000 N 0 0 0 0 0 0 0.3000 0.4100 0.0000 C 0 0 0 0 0 0 -0.6700 0.4100 0.0000 C 0 0 0 0 0 0 -1.1700 1.2400 0.0000 O 0 0 0 0 0 0 -2.1900 1.2600 0.0000 C 0 0 0 0 0 0 -2.7000 0.3900 0.0000 C 0 0 0 0 0 0 -3.6800 0.3900 0.0000 C 0 0 0 0 0 0 -4.2100 1.2400 0.0000 C 0 0 0 0 0 0 -3.6600 2.1300 0.0000 C 0 0 0 0 0 0 -2.6700 2.1300 0.0000 C 0 0 0 0 0 0 -2.2000 3.0200 0.0000 C 0 0 0 0 0 0 -2.1700 -0.4600 0.0000 C 0 0 0 0 0 0 0.8100 1.2400 0.0000 O 0 0 0 0 0 0 2.1000 -2.2500 0.0000 C 0 0 0 0 0 0 2.7700 -3.0200 0.0000 N 0 0 0 0 0 0 1.1100 -2.4600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 8 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 8 9 1 0 9 10 1 0 9 20 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 13 19 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 21 22 1 0 21 23 2 0 M END > (2382) ST062485 > (2382) C17H20N2O3S > (2382) 332.423492431641 > (2382) > (2382) 30 > (2382) F > (2382) 9 > (2382) MyriaScreenII > (2382) http://myriascreen.com/ > (2382) c1(c(sc(c1C)C)NC(COc1c(cccc1C)C)=O)C(N)=O > (2382) 2-[2-(2,6-dimethylphenoxy)acetylamino]-4,5-dimethylthiophene-3-carboxamide > (2382) 5 > (2382) 4 > (2382) 3 > (2382) -4.19832897186279 > (2382) 3.10218167304993 > (2382) 3 > (2382) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.0300 -0.3200 0.0000 C 0 0 0 0 0 0 -0.9200 -0.0100 0.0000 C 0 0 0 0 0 0 -1.6500 -0.6800 0.0000 C 0 0 0 0 0 0 -2.6100 -0.3800 0.0000 C 0 0 0 0 0 0 -2.8200 0.6100 0.0000 C 0 0 0 0 0 0 -2.0800 1.2700 0.0000 C 0 0 0 0 0 0 -1.1300 0.9700 0.0000 C 0 0 0 0 0 0 -3.3500 -1.0500 0.0000 O 0 0 0 0 0 0 -4.3000 -0.7500 0.0000 C 0 0 0 0 0 0 0.8300 0.2700 0.0000 C 0 0 0 0 0 0 1.6500 -0.3200 0.0000 C 0 0 0 0 0 0 1.3400 -1.2700 0.0000 N 0 0 0 0 0 0 0.3400 -1.2700 0.0000 N 0 0 0 0 0 0 2.6000 -0.0100 0.0000 C 0 0 0 0 0 0 3.3400 -0.6800 0.0000 O 0 0 0 0 0 0 4.3000 -0.3700 0.0000 C 0 0 0 0 0 0 2.8100 0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 13 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 14 17 2 0 15 16 1 0 M END > (2383) ST062668 > (2383) C12H12N2O3 > (2383) 232.238952636719 > (2383) > (2383) 30 > (2383) G > (2383) 9 > (2383) MyriaScreenII > (2383) http://myriascreen.com/ > (2383) c1(c2cc(ccc2)OC)cc(C(OC)=O)n[nH]1 > (2383) methyl 5-(3-methoxyphenyl)pyrazole-3-carboxylate > (2383) 5 > (2383) 4 > (2383) 4 > (2383) -3.57306814193726 > (2383) 2.40197443962097 > (2383) 3 > (2383) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 3.1600 -0.0100 0.0000 C 0 0 0 0 0 0 2.5800 0.7700 0.0000 C 0 0 0 0 0 0 3.1800 1.5400 0.0000 S 0 0 0 0 0 0 4.0600 1.2100 0.0000 C 0 0 0 0 0 0 4.0600 0.2700 0.0000 C 0 0 0 0 0 0 4.8600 -0.3000 0.0000 C 0 0 0 0 0 0 4.9000 1.7400 0.0000 C 0 0 0 0 0 0 0.8900 0.7700 0.0000 N 0 0 0 0 0 0 0.4400 -0.0900 0.0000 C 0 0 0 0 0 0 -0.5300 -0.0900 0.0000 C 0 0 0 0 0 0 -1.0200 -0.9300 0.0000 O 0 0 0 0 0 0 -2.0000 -0.9000 0.0000 C 0 0 0 0 0 0 -2.4800 -0.0500 0.0000 C 0 0 0 0 0 0 -3.4400 -0.0200 0.0000 C 0 0 0 0 0 0 -3.9300 -0.8700 0.0000 C 0 0 0 0 0 0 -3.4700 -1.7100 0.0000 C 0 0 0 0 0 0 -2.5200 -1.7400 0.0000 C 0 0 0 0 0 0 -4.9000 -0.8700 0.0000 C 0 0 0 0 0 0 -2.0000 0.8000 0.0000 C 0 0 0 0 0 0 0.9200 -0.9000 0.0000 O 0 0 0 0 0 0 2.8500 -0.9500 0.0000 C 0 0 0 0 0 0 3.5000 -1.7000 0.0000 N 0 0 0 0 0 0 1.8900 -1.1500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 8 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 8 9 1 0 9 10 1 0 9 20 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 19 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 21 22 1 0 21 23 2 0 M END > (2384) ST062678 > (2384) C17H20N2O3S > (2384) 332.423492431641 > (2384) > (2384) 30 > (2384) H > (2384) 9 > (2384) MyriaScreenII > (2384) http://myriascreen.com/ > (2384) c1(c(sc(c1C)C)NC(COc1c(cc(C)cc1)C)=O)C(N)=O > (2384) 2-[2-(2,4-dimethylphenoxy)acetylamino]-4,5-dimethylthiophene-3-carboxamide > (2384) 5 > (2384) 4 > (2384) 4 > (2384) -4.1901969909668 > (2384) 3.07416033744812 > (2384) 3 > (2384) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.9900 -0.1000 0.0000 C 0 0 0 0 0 0 -1.1200 0.4000 0.0000 C 0 0 0 0 0 0 -0.2500 -0.1000 0.0000 N 0 0 0 0 0 0 0.6100 0.4000 0.0000 C 0 0 0 0 0 0 1.5200 -0.0100 0.0000 N 0 0 0 0 0 0 2.1900 0.7400 0.0000 N 0 0 0 0 0 0 1.6900 1.6000 0.0000 N 0 0 0 0 0 0 0.7100 1.3900 0.0000 N 0 0 0 0 0 0 3.1800 0.6300 0.0000 C 0 0 0 0 0 0 3.6000 -0.2800 0.0000 C 0 0 0 0 0 0 4.5900 -0.3800 0.0000 C 0 0 0 0 0 0 -1.1200 1.4000 0.0000 O 0 0 0 0 0 0 -2.8600 0.4000 0.0000 C 0 0 0 0 0 0 -3.7200 -0.1000 0.0000 C 0 0 0 0 0 0 -3.7200 -1.1000 0.0000 C 0 0 0 0 0 0 -2.8600 -1.6000 0.0000 C 0 0 0 0 0 0 -1.9900 -1.1000 0.0000 C 0 0 0 0 0 0 -4.5900 -1.6000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 17 2 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 10 11 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 M END > (2385) ST062697 > (2385) C11H12ClN5O > (2385) 265.702087402344 > (2385) > (2385) 30 > (2385) A > (2385) 10 > (2385) MyriaScreenII > (2385) http://myriascreen.com/ > (2385) c1(C(Nc2nn(CCC)nn2)=O)ccc(Cl)cc1 > (2385) (4-chlorophenyl)-N-(2-propyl(1,2,3,4-tetraazol-5-yl))carboxamide > (2385) 6 > (2385) 4 > (2385) 2 > (2385) -3.62948608398438 > (2385) 1.96640515327454 > (2385) 1 > (2385) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.0600 0.0100 0.0000 N 0 0 0 0 0 0 -0.9600 0.0100 0.0000 C 0 0 0 0 0 0 -1.4600 0.8600 0.0000 C 0 0 0 0 0 0 -2.4600 0.8600 0.0000 C 0 0 0 0 0 0 -2.9600 0.0100 0.0000 C 0 0 0 0 0 0 -2.4600 -0.8700 0.0000 C 0 0 0 0 0 0 -1.4600 -0.8700 0.0000 C 0 0 0 0 0 0 -3.9600 0.0100 0.0000 C 0 0 0 0 0 0 -4.4600 0.8600 0.0000 C 0 0 0 0 0 0 0.6100 0.8400 0.0000 C 0 0 0 0 0 0 1.5700 0.5700 0.0000 C 0 0 0 0 0 0 1.6000 -0.4000 0.0000 C 0 0 0 0 0 0 0.6700 -0.7700 0.0000 C 0 0 0 0 0 0 0.4100 -1.7200 0.0000 O 0 0 0 0 0 0 2.3900 1.1900 0.0000 C 0 0 0 0 0 0 3.3200 0.8000 0.0000 N 0 0 0 0 0 0 3.4300 -0.2100 0.0000 C 0 0 0 0 0 0 2.6300 -0.7900 0.0000 C 0 0 0 0 0 0 2.7500 -1.8000 0.0000 C 0 0 0 0 0 0 3.6600 -2.1900 0.0000 C 0 0 0 0 0 0 4.4600 -1.5800 0.0000 C 0 0 0 0 0 0 4.3500 -0.5900 0.0000 N 0 0 0 0 0 0 2.2700 2.1900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 13 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 2 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (2386) ST062770 > (2386) C18H19N3O2 > (2386) 309.367889404297 > (2386) > (2386) 30 > (2386) B > (2386) 10 > (2386) MyriaScreenII > (2386) http://myriascreen.com/ > (2386) N1(c2ccc(CC)cc2)CC(C(Nc2ccccn2)=O)CC1=O > (2386) [1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-N-(2-pyridyl)carboxamide > (2386) 5 > (2386) 4 > (2386) 1 > (2386) -4.22050189971924 > (2386) 2.63517045974731 > (2386) 2 > (2386) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.0900 0.5900 0.0000 N 0 0 0 0 0 0 -0.8400 1.3400 0.0000 C 0 0 0 0 0 0 -1.8900 1.0500 0.0000 C 0 0 0 0 0 0 -2.6300 1.8000 0.0000 C 0 0 0 0 0 0 -2.3600 2.8300 0.0000 C 0 0 0 0 0 0 -1.3300 3.1100 0.0000 C 0 0 0 0 0 0 -0.5800 2.3500 0.0000 C 0 0 0 0 0 0 -3.1300 3.5900 0.0000 C 0 0 0 0 0 0 1.5300 0.5900 0.0000 C 0 0 0 0 0 0 1.5200 -0.3300 0.0000 C 0 0 0 0 0 0 0.7200 -0.8000 0.0000 C 0 0 0 0 0 0 -0.0800 -0.3400 0.0000 C 0 0 0 0 0 0 -0.8900 -0.8200 0.0000 O 0 0 0 0 0 0 2.3300 -0.7900 0.0000 C 0 0 0 0 0 0 2.3400 -1.7300 0.0000 N 0 0 0 0 0 0 1.5300 -2.2000 0.0000 C 0 0 0 0 0 0 1.5300 -3.1200 0.0000 C 0 0 0 0 0 0 0.7200 -3.5900 0.0000 C 0 0 0 0 0 0 -0.0700 -3.1200 0.0000 C 0 0 0 0 0 0 -0.0700 -2.2000 0.0000 C 0 0 0 0 0 0 0.7200 -1.7300 0.0000 N 0 0 0 0 0 0 2.3400 -3.5900 0.0000 C 0 0 0 0 0 0 3.1300 -0.3300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 12 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 2 0 14 15 1 0 14 23 2 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (2387) ST062771 > (2387) C18H19N3O2 > (2387) 309.367889404297 > (2387) > (2387) 30 > (2387) C > (2387) 10 > (2387) MyriaScreenII > (2387) http://myriascreen.com/ > (2387) N1(c2ccc(C)cc2)CC(C(Nc2c(cccn2)C)=O)CC1=O > (2387) N-(3-methyl(2-pyridyl))[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carboxamide > (2387) 5 > (2387) 4 > (2387) 1 > (2387) -4.26432943344116 > (2387) 2.7880973815918 > (2387) 2 > (2387) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 2.0200 -0.1000 0.0000 C 0 0 0 0 0 0 1.1600 0.4000 0.0000 C 0 0 0 0 0 0 0.2800 -0.1100 0.0000 N 0 0 0 0 0 0 -0.5900 0.4000 0.0000 C 0 0 0 0 0 0 -1.5000 -0.0100 0.0000 N 0 0 0 0 0 0 -2.1700 0.7300 0.0000 N 0 0 0 0 0 0 -1.6700 1.5900 0.0000 N 0 0 0 0 0 0 -0.6900 1.3900 0.0000 N 0 0 0 0 0 0 -3.1600 0.6200 0.0000 C 0 0 0 0 0 0 -3.7500 1.4300 0.0000 C 0 0 0 0 0 0 1.1500 1.4100 0.0000 O 0 0 0 0 0 0 2.0200 -1.1000 0.0000 C 0 0 0 0 0 0 2.8900 -1.5900 0.0000 C 0 0 0 0 0 0 3.7500 -1.0900 0.0000 C 0 0 0 0 0 0 3.7500 -0.1000 0.0000 C 0 0 0 0 0 0 2.8800 0.4000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 16 2 0 2 3 1 0 2 11 2 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (2388) ST062799 > (2388) C10H11N5O > (2388) 217.230438232422 > (2388) > (2388) 30 > (2388) D > (2388) 10 > (2388) MyriaScreenII > (2388) http://myriascreen.com/ > (2388) c1(C(Nc2nn(CC)nn2)=O)ccccc1 > (2388) N-(2-ethyl(1,2,3,4-tetraazol-5-yl))benzamide > (2388) 6 > (2388) 4 > (2388) 1 > (2388) -3.19206380844116 > (2388) 1.05434799194336 > (2388) 1 > (2388) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 1.4200 0.1100 0.0000 C 0 0 0 0 0 0 0.6300 -0.5200 0.0000 C 0 0 0 0 0 0 -0.2000 0.0300 0.0000 C 0 0 0 0 0 0 0.0700 0.9900 0.0000 N 0 0 0 0 0 0 1.0600 1.0500 0.0000 N 0 0 0 0 0 0 -1.1800 -0.2300 0.0000 C 0 0 0 0 0 0 -1.8800 0.4700 0.0000 C 0 0 0 0 0 0 -1.6200 1.4500 0.0000 Cl 0 0 0 0 0 0 -2.8400 0.2100 0.0000 C 0 0 0 0 0 0 -3.1000 -0.7600 0.0000 C 0 0 0 0 0 0 -2.4100 -1.4500 0.0000 C 0 0 0 0 0 0 -1.4400 -1.1900 0.0000 C 0 0 0 0 0 0 2.4000 -0.1400 0.0000 C 0 0 0 0 0 0 3.1000 0.5800 0.0000 O 0 0 0 0 0 0 2.6700 -1.1000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 2 0 6 12 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 13 15 1 0 M END > (2389) ST062983 > (2389) C10H7ClN2O2 > (2389) 222.630554199219 > (2389) > (2389) 30 > (2389) E > (2389) 10 > (2389) MyriaScreenII > (2389) http://myriascreen.com/ > (2389) c1(cc(c2c(Cl)cccc2)n[nH]1)C(=O)O > (2389) 3-(2-chlorophenyl)pyrazole-5-carboxylic acid > (2389) 4 > (2389) 4 > (2389) 3 > (2389) -3.35423564910889 > (2389) 2.63194608688354 > (2389) 2 > (2389) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 2.5500 1.2800 0.0000 C 0 0 0 0 0 0 1.5400 1.2800 0.0000 C 0 0 0 0 0 0 1.0400 0.4300 0.0000 N 0 0 0 0 0 0 0.0500 0.4300 0.0000 C 0 0 0 0 0 0 -0.4700 -0.4200 0.0000 C 0 0 0 0 0 0 -1.4600 -0.4200 0.0000 N 0 0 0 0 0 0 -1.9600 -1.3000 0.0000 C 0 0 0 0 0 0 -2.9600 -1.3000 0.0000 C 0 0 0 0 0 0 -3.6500 -0.5600 0.0000 C 0 0 0 0 0 0 -4.5300 -0.9600 0.0000 C 0 0 0 0 0 0 -4.4500 -1.9400 0.0000 C 0 0 0 0 0 0 -3.4500 -2.1600 0.0000 O 0 0 0 0 0 0 0.0500 -1.3000 0.0000 O 0 0 0 0 0 0 -0.4700 1.3100 0.0000 O 0 0 0 0 0 0 3.0400 0.4300 0.0000 C 0 0 0 0 0 0 4.0400 0.4300 0.0000 C 0 0 0 0 0 0 4.5300 1.2800 0.0000 C 0 0 0 0 0 0 4.0400 2.1600 0.0000 C 0 0 0 0 0 0 3.0400 2.1600 0.0000 C 0 0 0 0 0 0 2.5300 -0.4500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 19 2 0 2 3 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 1 0 5 13 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 11 12 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (2390) ST062995 > (2390) C14H17ClN2O3 > (2390) 296.753356933594 > (2390) > (2390) 30 > (2390) F > (2390) 10 > (2390) MyriaScreenII > (2390) http://myriascreen.com/ > (2390) c1(CNC(C(NCC2CCCO2)=O)=O)c(cccc1)Cl > (2390) N-[(2-chlorophenyl)methyl]-N'-(oxolan-2-ylmethyl)ethane-1,2-diamide > (2390) 5 > (2390) 4 > (2390) 5 > (2390) -3.78192782402039 > (2390) 2.23152852058411 > (2390) 3 > (2390) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.7600 -0.3700 0.0000 N 0 0 0 0 0 0 -2.7000 -0.9000 0.0000 C 0 0 0 0 0 0 -3.6400 -0.3300 0.0000 C 0 0 0 0 0 0 -4.5700 -0.8700 0.0000 C 0 0 0 0 0 0 -4.5900 -1.9400 0.0000 C 0 0 0 0 0 0 -3.6500 -2.5000 0.0000 C 0 0 0 0 0 0 -2.7100 -1.9800 0.0000 C 0 0 0 0 0 0 -1.3200 1.2000 0.0000 C 0 0 0 0 0 0 -0.4300 0.9500 0.0000 C 0 0 0 0 0 0 -0.1800 0.0500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.6200 0.0000 C 0 0 0 0 0 0 -0.6200 -1.5300 0.0000 O 0 0 0 0 0 0 0.2500 1.6100 0.0000 C 0 0 0 0 0 0 1.1500 1.3600 0.0000 N 0 0 0 0 0 0 1.3900 0.4500 0.0000 C 0 0 0 0 0 0 2.3000 0.2100 0.0000 C 0 0 0 0 0 0 2.5300 -0.7000 0.0000 C 0 0 0 0 0 0 1.8700 -1.3500 0.0000 C 0 0 0 0 0 0 0.9700 -1.1100 0.0000 C 0 0 0 0 0 0 0.7300 -0.2100 0.0000 C 0 0 0 0 0 0 3.4400 -0.9400 0.0000 O 0 0 0 0 0 0 3.6800 -1.8400 0.0000 C 0 0 0 0 0 0 3.0000 -2.5000 0.0000 C 0 0 0 0 0 0 4.5700 -2.0900 0.0000 C 0 0 0 0 0 0 0.0100 2.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 11 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 2 0 13 14 1 0 13 25 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 21 22 1 0 22 23 1 0 22 24 1 0 M END > (2391) ST063114 > (2391) C20H22N2O3 > (2391) 338.406372070313 > (2391) > (2391) 30 > (2391) G > (2391) 10 > (2391) MyriaScreenII > (2391) http://myriascreen.com/ > (2391) N1(c2ccccc2)CC(C(Nc2cc(ccc2)OC(C)C)=O)CC1=O > (2391) N-[3-(methylethoxy)phenyl](5-oxo-1-phenylpyrrolidin-3-yl)carboxamide > (2391) 5 > (2391) 4 > (2391) 3 > (2391) -4.73502349853516 > (2391) 4.02168273925781 > (2391) 3 > (2391) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.8700 -1.2900 0.0000 C 0 0 0 0 0 0 1.7600 -0.8300 0.0000 S 0 0 0 0 0 0 1.6100 0.1500 0.0000 C 0 0 0 0 0 0 0.6100 0.3100 0.0000 N 0 0 0 0 0 0 0.1700 -0.5700 0.0000 N 0 0 0 0 0 0 2.3000 0.8700 0.0000 C 0 0 0 0 0 0 2.0400 1.8100 0.0000 O 0 0 0 0 0 0 2.7600 2.5300 0.0000 C 0 0 0 0 0 0 2.5000 3.4700 0.0000 C 0 0 0 0 0 0 0.6100 -2.2300 0.0000 N 0 0 0 0 0 0 -0.3500 -2.4900 0.0000 C 0 0 0 0 0 0 -1.0900 -1.7700 0.0000 C 0 0 0 0 0 0 -0.8000 -0.8300 0.0000 C 0 0 0 0 0 0 -1.5200 -0.1100 0.0000 C 0 0 0 0 0 0 -2.5000 -0.3700 0.0000 C 0 0 0 0 0 0 -2.7600 -1.3500 0.0000 C 0 0 0 0 0 0 -2.0400 -2.0400 0.0000 C 0 0 0 0 0 0 -1.2600 0.8700 0.0000 F 0 0 0 0 0 0 -0.6300 -3.4700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 10 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 19 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 M END > (2392) ST063130 > (2392) C12H12FN3O2S > (2392) 281.310699462891 > (2392) > (2392) 30 > (2392) H > (2392) 10 > (2392) MyriaScreenII > (2392) http://myriascreen.com/ > (2392) c1(sc(COCC)nn1)NC(c1cc(ccc1)F)=O > (2392) N-[5-(ethoxymethyl)(1,3,4-thiadiazol-2-yl)](3-fluorophenyl)carboxamide > (2392) 5 > (2392) 4 > (2392) 4 > (2392) -3.46326160430908 > (2392) 1.19652235507965 > (2392) 2 > (2392) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.5900 0.4700 0.0000 C 0 0 0 0 0 0 -2.5700 0.3200 0.0000 C 0 0 0 0 0 0 -3.1900 1.1000 0.0000 C 0 0 0 0 0 0 -4.1800 0.9500 0.0000 C 0 0 0 0 0 0 -4.5500 0.0200 0.0000 C 0 0 0 0 0 0 -3.9200 -0.7400 0.0000 C 0 0 0 0 0 0 -2.9400 -0.5900 0.0000 C 0 0 0 0 0 0 -0.8600 -0.2600 0.0000 S 0 0 0 0 0 0 0.0000 0.2200 0.0000 C 0 0 0 0 0 0 -0.1900 1.2100 0.0000 N 0 0 0 0 0 0 -1.1500 1.3400 0.0000 N 0 0 0 0 0 0 0.9400 -0.1300 0.0000 N 0 0 0 0 0 0 1.7300 0.5200 0.0000 C 0 0 0 0 0 0 2.6900 0.1500 0.0000 C 0 0 0 0 0 0 2.8700 -0.8600 0.0000 C 0 0 0 0 0 0 3.8000 -1.2000 0.0000 C 0 0 0 0 0 0 4.5500 -0.5500 0.0000 C 0 0 0 0 0 0 4.4000 0.4300 0.0000 C 0 0 0 0 0 0 3.4800 0.7900 0.0000 C 0 0 0 0 0 0 2.1200 -1.5200 0.0000 Cl 0 0 0 0 0 0 1.5500 1.5200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 11 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 13 14 1 0 13 21 2 0 14 15 2 0 14 19 1 0 15 16 1 0 15 20 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (2393) ST063236 > (2393) C15H10ClN3OS > (2393) 315.78271484375 > (2393) > (2393) 30 > (2393) A > (2393) 11 > (2393) MyriaScreenII > (2393) http://myriascreen.com/ > (2393) c1(c2ccccc2)sc(NC(c2c(cccc2)Cl)=O)nn1 > (2393) (2-chlorophenyl)-N-(5-phenyl(1,3,4-thiadiazol-2-yl))carboxamide > (2393) 4 > (2393) 4 > (2393) 1 > (2393) -4.3890438079834 > (2393) 3.66218543052673 > (2393) 1 > (2393) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -0.5700 0.0400 0.0000 C 0 0 0 0 0 0 -1.4100 0.5900 0.0000 N 0 0 0 0 0 0 -2.3900 0.5200 0.0000 C 0 0 0 0 0 0 -2.9700 1.3400 0.0000 C 0 0 0 0 0 0 -3.9600 1.2600 0.0000 C 0 0 0 0 0 0 -4.4000 0.3700 0.0000 C 0 0 0 0 0 0 -3.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -2.8400 -0.4100 0.0000 C 0 0 0 0 0 0 -1.1500 1.5400 0.0000 N 0 0 0 0 0 0 -0.1900 1.6100 0.0000 C 0 0 0 0 0 0 0.2000 0.7100 0.0000 C 0 0 0 0 0 0 1.0300 0.1600 0.0000 C 0 0 0 0 0 0 0.7900 -0.7900 0.0000 C 0 0 0 0 0 0 -0.2100 -0.8700 0.0000 S 0 0 0 0 0 0 1.4600 -1.5500 0.0000 C 0 0 0 0 0 0 2.4400 -1.3500 0.0000 N 0 0 0 0 0 0 2.7500 -0.4000 0.0000 C 0 0 0 0 0 0 3.7400 -0.1900 0.0000 C 0 0 0 0 0 0 4.0600 0.7600 0.0000 C 0 0 0 0 0 0 3.3900 1.5000 0.0000 C 0 0 0 0 0 0 2.4000 1.3100 0.0000 C 0 0 0 0 0 0 2.0900 0.3400 0.0000 C 0 0 0 0 0 0 3.7300 2.4300 0.0000 Cl 0 0 0 0 0 0 4.4100 -0.9200 0.0000 Cl 0 0 0 0 0 0 1.1400 -2.4900 0.0000 O 0 0 0 0 0 0 0.3600 2.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 14 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 2 0 10 11 1 0 10 26 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 25 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 24 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (2394) ST063241 > (2394) C19H13Cl2N3OS > (2394) 402.303253173828 > (2394) > (2394) 30 > (2394) B > (2394) 11 > (2394) MyriaScreenII > (2394) http://myriascreen.com/ > (2394) c12n(c3ccccc3)nc(c1cc(s2)C(Nc1c(cc(Cl)cc1)Cl)=O)C > (2394) N-(2,4-dichlorophenyl)(3-methyl-1-phenylthiopheno[4,5-d]pyrazol-5-yl)carboxami de > (2394) 4 > (2394) 3 > (2394) 1 > (2394) -5.54906463623047 > (2394) 6.23156929016113 > (2394) 1 > (2394) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.8600 0.0000 0.0000 C 0 0 0 0 0 0 -0.0200 -0.5300 0.0000 C 0 0 0 0 0 0 -0.8800 -0.0200 0.0000 C 0 0 0 0 0 0 -1.7200 -0.5300 0.0000 C 0 0 0 0 0 0 -2.5900 -0.0200 0.0000 C 0 0 0 0 0 0 -2.6000 0.9800 0.0000 C 0 0 0 0 0 0 -1.7200 1.4700 0.0000 C 0 0 0 0 0 0 -0.8800 0.9800 0.0000 C 0 0 0 0 0 0 -3.4700 1.4500 0.0000 Br 0 0 0 0 0 0 0.8600 1.0000 0.0000 C 0 0 0 0 0 0 1.7100 1.4900 0.0000 N 0 0 0 0 0 0 2.5900 1.0000 0.0000 C 0 0 0 0 0 0 2.5900 0.0000 0.0000 N 0 0 0 0 0 0 1.7100 -0.5100 0.0000 C 0 0 0 0 0 0 1.7100 -1.5100 0.0000 O 0 0 0 0 0 0 3.4700 1.4900 0.0000 O 0 0 0 0 0 0 -0.0200 1.5100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 10 1 0 1 14 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 M END > (2395) ST063261 > (2395) C11H7BrN2O3 > (2395) 295.092254638672 > (2395) > (2395) 30 > (2395) C > (2395) 11 > (2395) MyriaScreenII > (2395) http://myriascreen.com/ > (2395) C1(=C/c2ccc(Br)cc2)/C(NC(=O)NC1=O)=O > (2395) 5-[(4-bromophenyl)methylene]-1,3-dihydropyrimidine-2,4,6-trione > (2395) 5 > (2395) 4 > (2395) 0 > (2395) -3.28550720214844 > (2395) 1.26733195781708 > (2395) 3 > (2395) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -0.3700 -0.7200 0.0000 N 0 0 0 0 0 0 0.6400 -0.7200 0.0000 C 0 0 0 0 0 0 1.1300 -1.5900 0.0000 C 0 0 0 0 0 0 2.1400 -1.5900 0.0000 C 0 0 0 0 0 0 2.6400 -0.7200 0.0000 C 0 0 0 0 0 0 2.1400 0.1400 0.0000 C 0 0 0 0 0 0 1.1300 0.1400 0.0000 C 0 0 0 0 0 0 3.6400 -0.7300 0.0000 C 0 0 0 0 0 0 2.8400 -2.3000 0.0000 N 0 0 0 0 0 0 2.5700 -3.2700 0.0000 C 0 0 0 0 0 0 3.0800 -4.1400 0.0000 C 0 0 0 0 0 0 1.5700 -3.2700 0.0000 O 0 0 0 0 0 0 -0.9600 -1.5200 0.0000 C 0 0 0 0 0 0 -1.9000 -1.2100 0.0000 C 0 0 0 0 0 0 -1.9000 -0.2100 0.0000 C 0 0 0 0 0 0 -0.9500 0.0900 0.0000 C 0 0 0 0 0 0 -0.7000 1.0600 0.0000 C 0 0 0 0 0 0 -2.7700 0.2900 0.0000 C 0 0 0 0 0 0 -3.6300 -0.2100 0.0000 C 0 0 0 0 0 0 -2.7700 1.2900 0.0000 O 0 0 0 0 0 0 -2.7700 -1.7000 0.0000 C 0 0 0 0 0 0 -3.6400 -1.2000 0.0000 C 0 0 0 0 0 0 -2.7700 -2.7000 0.0000 O 0 0 0 0 0 0 -0.7000 -2.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 16 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 8 1 0 6 7 2 0 9 10 1 0 10 11 1 0 10 12 2 0 13 14 2 0 13 24 1 0 14 15 1 0 14 21 1 0 15 16 2 0 15 18 1 0 16 17 1 0 18 19 1 0 18 20 2 0 21 22 1 0 21 23 2 0 M END > (2396) ST063287 > (2396) C19H22N2O3 > (2396) 326.395355224609 > (2396) > (2396) 30 > (2396) D > (2396) 11 > (2396) MyriaScreenII > (2396) http://myriascreen.com/ > (2396) n1(c2cc(c(C)cc2)NC(C)=O)c(c(C(C)=O)c(c1C)C(C)=O)C > (2396) N-[5-(3,4-diacetyl-2,5-dimethylpyrrolyl)-2-methylphenyl]acetamide > (2396) 5 > (2396) 4 > (2396) 2 > (2396) -4.22615051269531 > (2396) 2.4234344959259 > (2396) 3 > (2396) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8600 -0.5000 0.0000 N 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4700 -1.0100 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5100 0.0000 C 0 0 0 0 0 0 -4.3300 0.4900 0.0000 C 0 0 0 0 0 0 -3.4700 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5100 0.0000 C 0 0 0 0 0 0 -3.4500 -2.0100 0.0000 Cl 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 O 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 0.8600 0.5100 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 -0.8600 0.5100 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5100 0.0000 N 0 0 0 0 0 0 3.4700 1.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.4900 0.0000 C 0 0 0 0 0 0 3.4700 2.0000 0.0000 C 0 0 0 0 0 0 1.7400 2.0100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 15 1 0 2 3 1 0 2 10 2 0 3 4 1 0 3 8 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 16 21 2 0 17 18 1 0 18 19 1 0 18 20 1 0 M END > (2397) ST063321 > (2397) C16H21ClN2O2 > (2397) 308.807708740234 > (2397) > (2397) 30 > (2397) E > (2397) 11 > (2397) MyriaScreenII > (2397) http://myriascreen.com/ > (2397) N1(C(c2c(cccc2)Cl)=O)CCC(C(NC(C)C)=O)CC1 > (2397) {1-[(2-chlorophenyl)carbonyl](4-piperidyl)}-N-(methylethyl)carboxamide > (2397) 4 > (2397) 4 > (2397) 3 > (2397) -4.6408863067627 > (2397) 4.38620042800903 > (2397) 2 > (2397) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.7200 0.0200 0.0000 C 0 0 0 0 0 0 0.9000 1.0000 0.0000 C 0 0 0 0 0 0 0.1400 1.6700 0.0000 N 0 0 0 0 0 0 -0.8100 1.3500 0.0000 C 0 0 0 0 0 0 -1.1200 0.4000 0.0000 N 0 0 0 0 0 0 -2.1200 0.4000 0.0000 N 0 0 0 0 0 0 -2.4200 1.3500 0.0000 C 0 0 0 0 0 0 -1.6200 1.9400 0.0000 S 0 0 0 0 0 0 1.8500 1.3100 0.0000 O 0 0 0 0 0 0 1.4800 -0.6300 0.0000 C 0 0 0 0 0 0 1.2900 -1.6200 0.0000 C 0 0 0 0 0 0 0.3500 -1.9400 0.0000 C 0 0 0 0 0 0 -0.4100 -1.3000 0.0000 C 0 0 0 0 0 0 -0.2200 -0.3100 0.0000 C 0 0 0 0 0 0 2.4200 -0.3200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 14 2 0 2 3 1 0 2 9 2 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 7 8 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 M END > (2398) ST063350 > (2398) C10H9N3OS > (2398) 219.267074584961 > (2398) > (2398) 30 > (2398) F > (2398) 11 > (2398) MyriaScreenII > (2398) http://myriascreen.com/ > (2398) c1(C(Nc2nncs2)=O)c(cccc1)C > (2398) (2-methylphenyl)-N-(1,3,4-thiadiazol-2-yl)carboxamide > (2398) 4 > (2398) 4 > (2398) 1 > (2398) -3.3207848072052 > (2398) 1.50573575496674 > (2398) 1 > (2398) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.4500 -0.7700 0.0000 C 0 0 0 0 0 0 0.5300 -1.2900 0.0000 C 0 0 0 0 0 0 1.5200 -1.2900 0.0000 N 0 0 0 0 0 0 2.4900 -0.9100 0.0000 C 0 0 0 0 0 0 2.4900 -0.1200 0.0000 N 0 0 0 0 0 0 4.0300 -0.1200 0.0000 N 0 0 0 0 0 0 4.0300 -0.9100 0.0000 C 0 0 0 0 0 0 3.2700 -1.4100 0.0000 S 0 0 0 0 0 0 0.2100 -2.1000 0.0000 O 0 0 0 0 0 0 -0.4900 0.2300 0.0000 C 0 0 0 0 0 0 -1.3800 0.6900 0.0000 C 0 0 0 0 0 0 -2.2100 0.1700 0.0000 C 0 0 0 0 0 0 -2.1800 -0.8400 0.0000 C 0 0 0 0 0 0 -1.3000 -1.3100 0.0000 C 0 0 0 0 0 0 -3.1100 0.6300 0.0000 O 0 0 0 0 0 0 -3.1500 1.6400 0.0000 C 0 0 0 0 0 0 -4.0300 2.1000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 14 2 0 2 3 1 0 2 9 2 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 7 8 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 1 0 16 17 1 0 M END > (2399) ST063351 > (2399) C11H11N3O2S > (2399) 249.293365478516 > (2399) > (2399) 30 > (2399) G > (2399) 11 > (2399) MyriaScreenII > (2399) http://myriascreen.com/ > (2399) c1(C(Nc2nncs2)=O)ccc(OCC)cc1 > (2399) (4-ethoxyphenyl)-N-(1,3,4-thiadiazol-2-yl)carboxamide > (2399) 5 > (2399) 4 > (2399) 1 > (2399) -3.39596152305603 > (2399) 1.36743700504303 > (2399) 2 > (2399) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.1600 -1.0100 0.0000 C 0 0 0 0 0 0 -1.2900 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.9900 0.0000 O 0 0 0 0 0 0 0.4400 -0.4900 0.0000 C 0 0 0 0 0 0 1.3100 -0.9900 0.0000 C 0 0 0 0 0 0 2.1800 -0.4900 0.0000 N 0 0 0 0 0 0 2.1800 0.5100 0.0000 C 0 0 0 0 0 0 3.0300 1.0100 0.0000 C 0 0 0 0 0 0 3.0300 2.0100 0.0000 C 0 0 0 0 0 0 2.1800 2.5100 0.0000 C 0 0 0 0 0 0 1.3200 2.0100 0.0000 C 0 0 0 0 0 0 1.3200 1.0200 0.0000 C 0 0 0 0 0 0 0.4500 2.5100 0.0000 C 0 0 0 0 0 0 3.9000 2.5100 0.0000 C 0 0 0 0 0 0 1.3100 -1.9900 0.0000 O 0 0 0 0 0 0 -1.3000 0.5100 0.0000 O 0 0 0 0 0 0 -2.1600 -2.0100 0.0000 C 0 0 0 0 0 0 -3.0300 -2.5100 0.0000 C 0 0 0 0 0 0 -3.9000 -2.0100 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0100 0.0000 N 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 21 2 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 11 13 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (2400) ST063452 > (2400) C16H16N2O3 > (2400) 284.314727783203 > (2400) > (2400) 30 > (2400) H > (2400) 11 > (2400) MyriaScreenII > (2400) http://myriascreen.com/ > (2400) c1(C(OCC(Nc2cc(cc(c2)C)C)=O)=O)cccnc1 > (2400) [N-(3,5-dimethylphenyl)carbamoyl]methyl pyridine-3-carboxylate > (2400) 5 > (2400) 4 > (2400) 4 > (2400) -3.85425305366516 > (2400) 2.10636615753174 > (2400) 3 > (2400) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -3.3700 0.2400 0.0000 C 0 0 0 0 0 0 -3.3700 -0.7300 0.0000 C 0 0 0 0 0 0 -2.5300 -1.2100 0.0000 C 0 0 0 0 0 0 -1.6900 -0.7300 0.0000 C 0 0 0 0 0 0 -1.6900 0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 0.7300 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7300 0.0000 N 0 0 0 0 0 0 -0.8500 -1.2200 0.0000 C 0 0 0 0 0 0 -0.8500 -2.1900 0.0000 O 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 1.6900 -0.7300 0.0000 N 0 0 0 0 0 0 2.5300 -1.2100 0.0000 C 0 0 0 0 0 0 3.3700 -0.7300 0.0000 C 0 0 0 0 0 0 2.5300 -2.1800 0.0000 O 0 0 0 0 0 0 1.6900 0.2500 0.0000 C 0 0 0 0 0 0 2.5200 0.7300 0.0000 C 0 0 0 0 0 0 2.5200 1.7000 0.0000 C 0 0 0 0 0 0 1.6900 2.1900 0.0000 C 0 0 0 0 0 0 0.8500 1.7000 0.0000 C 0 0 0 0 0 0 0.8500 0.7300 0.0000 C 0 0 0 0 0 0 3.3700 2.1900 0.0000 Cl 0 0 0 0 0 0 -0.6900 0.9300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 23 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 13 15 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 18 22 1 0 19 20 1 0 20 21 2 0 M END > (2401) R459623 > (2401) C17H13ClN2O3 > (2401) 328.754608154297 > (2401) > (2401) 31 > (2401) A > (2401) 2 > (2401) MyriaScreenII > (2401) http://myriascreen.com/ > (2401) c1ccc2c(c1)C(N(C2=O)CN(C(C)=O)c1cc(ccc1)Cl)=O > (2401) N-[(1,3-dioxobenzo[c]azolidin-2-yl)methyl]-N-(3-chlorophenyl)acetamide > (2401) 5 > (2401) 4 > (2401) 1 > (2401) -3.79856562614441 > (2401) 0.995272576808929 > (2401) 3 > (2401) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -3.3400 0.9600 0.0000 C 0 0 0 0 0 0 -3.3400 -0.0100 0.0000 C 0 0 0 0 0 0 -2.5100 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 -0.0100 0.0000 C 0 0 0 0 0 0 -1.6800 0.9600 0.0000 C 0 0 0 0 0 0 -2.5100 1.4400 0.0000 C 0 0 0 0 0 0 0.0000 0.9600 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 -1.4500 0.0000 O 0 0 0 0 0 0 0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 1.6700 0.0000 0.0000 N 0 0 0 0 0 0 2.5100 -0.4800 0.0000 C 0 0 0 0 0 0 3.3400 0.0000 0.0000 C 0 0 0 0 0 0 3.3400 0.9700 0.0000 O 0 0 0 0 0 0 2.5100 1.4500 0.0000 C 0 0 0 0 0 0 1.6700 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 1.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 18 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (2402) R460265 > (2402) C13H14N2O3 > (2402) 246.265838623047 > (2402) > (2402) 31 > (2402) B > (2402) 2 > (2402) MyriaScreenII > (2402) http://myriascreen.com/ > (2402) c1ccc2c(c1)C(N(C2=O)CN1CCOCC1)=O > (2402) 2-(morpholin-4-ylmethyl)benzo[c]azoline-1,3-dione > (2402) 5 > (2402) 4 > (2402) 0 > (2402) -2.84353017807007 > (2402) -0.99951183795929 > (2402) 3 > (2402) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -3.0200 -0.8600 0.0000 C 0 0 0 0 0 0 -3.0200 -1.8600 0.0000 C 0 0 0 0 0 0 -2.1500 -2.3600 0.0000 C 0 0 0 0 0 0 -1.2900 -1.8600 0.0000 C 0 0 0 0 0 0 -1.2900 -0.8600 0.0000 C 0 0 0 0 0 0 -2.1500 -0.3600 0.0000 C 0 0 0 0 0 0 -0.5000 -0.2400 0.0000 N 0 0 0 0 0 0 0.4700 -0.4700 0.0000 C 0 0 0 0 0 0 0.9000 -1.3700 0.0000 C 0 0 0 0 0 0 0.4600 -2.2700 0.0000 C 0 0 0 0 0 0 -0.5100 -2.4900 0.0000 N 0 0 0 0 0 0 1.0200 -3.1000 0.0000 C 0 0 0 0 0 0 2.0200 -3.0300 0.0000 C 0 0 0 0 0 0 2.4600 -2.1300 0.0000 C 0 0 0 0 0 0 1.9000 -1.3000 0.0000 C 0 0 0 0 0 0 2.0600 -0.9800 0.0000 O 0 0 0 0 0 0 2.5800 -3.8600 0.0000 C 0 0 0 0 0 0 3.0200 -3.0300 0.0000 C 0 0 0 0 0 0 0.9700 0.4000 0.0000 C 0 0 0 0 0 0 0.4700 1.2600 0.0000 C 0 0 0 0 0 0 0.9700 2.1300 0.0000 C 0 0 0 0 0 0 1.9700 2.1300 0.0000 C 0 0 0 0 0 0 2.4700 1.2600 0.0000 C 0 0 0 0 0 0 1.9700 0.4000 0.0000 C 0 0 0 0 0 0 3.4700 1.2600 0.0000 N 0 0 0 0 0 0 3.9700 0.4000 0.0000 O 0 0 0 0 0 0 3.9700 2.1300 0.0000 O 0 0 0 0 0 0 2.4700 2.9900 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 19 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 13 18 1 0 14 15 1 0 15 16 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 28 1 0 23 24 2 0 23 25 1 0 25 26 2 0 25 27 1 0 M CHG 2 25 1 27 -1 M END > (2403) R460729 > (2403) C21H20ClN3O3 > (2403) 397.860931396484 > (2403) > (2403) 31 > (2403) C > (2403) 2 > (2403) MyriaScreenII > (2403) http://myriascreen.com/ > (2403) c1ccc2c(c1)NC(C1=C(N2)CC(CC1=O)(C)C)c1ccc(c(c1)[N+](=O)[O-])Cl > (2403) 11-(4-chloro-3-nitrophenyl)-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-benzo[b]ben zo[2,1-f]1,4-diazepin-1-one > (2403) 6 > (2403) 4 > (2403) 1 > (2403) -5.07586336135864 > (2403) 4.90495014190674 > (2403) 3 > (2403) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -3.0200 0.0000 0.0000 C 0 0 0 0 0 0 -3.0200 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1500 -1.5000 0.0000 C 0 0 0 0 0 0 -1.2900 -1.0000 0.0000 C 0 0 0 0 0 0 -1.2900 0.0000 0.0000 C 0 0 0 0 0 0 -2.1500 0.5000 0.0000 C 0 0 0 0 0 0 -0.5000 0.6200 0.0000 N 0 0 0 0 0 0 0.4700 0.4000 0.0000 C 0 0 0 0 0 0 0.9000 -0.5100 0.0000 C 0 0 0 0 0 0 0.4600 -1.4100 0.0000 C 0 0 0 0 0 0 -0.5100 -1.6200 0.0000 N 0 0 0 0 0 0 1.0200 -2.2400 0.0000 C 0 0 0 0 0 0 2.0200 -2.1700 0.0000 C 0 0 0 0 0 0 2.4600 -1.2700 0.0000 C 0 0 0 0 0 0 1.9000 -0.4400 0.0000 C 0 0 0 0 0 0 2.0600 -0.1100 0.0000 O 0 0 0 0 0 0 2.5800 -2.9900 0.0000 C 0 0 0 0 0 0 3.0200 -2.1700 0.0000 C 0 0 0 0 0 0 0.9700 1.2600 0.0000 C 0 0 0 0 0 0 0.4700 2.1300 0.0000 C 0 0 0 0 0 0 0.9700 2.9900 0.0000 C 0 0 0 0 0 0 1.9700 2.9900 0.0000 C 0 0 0 0 0 0 2.4700 2.1300 0.0000 C 0 0 0 0 0 0 1.9700 1.2600 0.0000 C 0 0 0 0 0 0 2.4700 0.4000 0.0000 O 0 0 0 0 0 0 3.4700 0.4000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 19 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 13 18 1 0 14 15 1 0 15 16 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 M END > (2404) R460788 > (2404) C22H24N2O2 > (2404) 348.444854736328 > (2404) > (2404) 31 > (2404) D > (2404) 2 > (2404) MyriaScreenII > (2404) http://myriascreen.com/ > (2404) c1ccc2c(c1)NC(C1=C(N2)CC(CC1=O)(C)C)c1ccccc1OC > (2404) 11-(2-methoxyphenyl)-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1- f]1,4-diazepin-1-one > (2404) 4 > (2404) 4 > (2404) 2 > (2404) -4.92875480651855 > (2404) 4.61124992370605 > (2404) 2 > (2404) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 39 0 0 0 0 0 0 0 0999 V2000 -4.0500 0.8700 0.0000 C 0 0 0 0 0 0 -4.0500 -0.1300 0.0000 C 0 0 0 0 0 0 -3.1800 -0.6300 0.0000 C 0 0 0 0 0 0 -2.3200 -0.1300 0.0000 C 0 0 0 0 0 0 -2.3200 0.8700 0.0000 C 0 0 0 0 0 0 -3.1800 1.3700 0.0000 C 0 0 0 0 0 0 -1.5300 1.4900 0.0000 N 0 0 0 0 0 0 -0.5600 1.2600 0.0000 C 0 0 0 0 0 0 -0.1300 0.3600 0.0000 C 0 0 0 0 0 0 -0.5700 -0.5400 0.0000 C 0 0 0 0 0 0 -1.5400 -0.7600 0.0000 N 0 0 0 0 0 0 -0.0100 -1.3700 0.0000 C 0 0 0 0 0 0 0.9900 -1.3000 0.0000 C 0 0 0 0 0 0 1.4300 -0.4000 0.0000 C 0 0 0 0 0 0 0.8700 0.4300 0.0000 C 0 0 0 0 0 0 1.0300 0.7500 0.0000 O 0 0 0 0 0 0 1.5500 -2.1300 0.0000 C 0 0 0 0 0 0 1.1700 -3.0600 0.0000 C 0 0 0 0 0 0 1.7900 -3.8400 0.0000 C 0 0 0 0 0 0 2.7800 -3.7000 0.0000 C 0 0 0 0 0 0 3.1500 -2.7800 0.0000 C 0 0 0 0 0 0 2.5400 -1.9900 0.0000 C 0 0 0 0 0 0 3.4000 -4.4900 0.0000 O 0 0 0 0 0 0 3.0200 -5.4200 0.0000 C 0 0 0 0 0 0 -0.0600 2.1300 0.0000 C 0 0 0 0 0 0 0.9400 2.1300 0.0000 C 0 0 0 0 0 0 1.4400 2.9900 0.0000 C 0 0 0 0 0 0 0.9400 3.8600 0.0000 C 0 0 0 0 0 0 -0.0600 3.8600 0.0000 C 0 0 0 0 0 0 -0.5600 2.9900 0.0000 C 0 0 0 0 0 0 -1.5600 2.9900 0.0000 C 0 0 0 0 0 0 -2.0600 3.8600 0.0000 C 0 0 0 0 0 0 -1.5600 4.7300 0.0000 C 0 0 0 0 0 0 -0.5600 4.7300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 25 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 29 34 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 M END > (2405) R460834 > (2405) C30H26N2O2 > (2405) 446.548706054688 > (2405) > (2405) 31 > (2405) E > (2405) 2 > (2405) MyriaScreenII > (2405) http://myriascreen.com/ > (2405) c1ccc2c(c1)NC(C1=C(N2)CC(CC1=O)c1ccc(cc1)OC)c1cccc2c1cccc2 > (2405) 3-(4-methoxyphenyl)-11-naphthyl-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f] 1,4-diazepin-1-one > (2405) 4 > (2405) 3 > (2405) 1 > (2405) -6.18181991577148 > (2405) 6.86848592758179 > (2405) 2 > (2405) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -4.0500 1.3000 0.0000 C 0 0 0 0 0 0 -4.0500 0.3000 0.0000 C 0 0 0 0 0 0 -3.1800 -0.2000 0.0000 C 0 0 0 0 0 0 -2.3200 0.3000 0.0000 C 0 0 0 0 0 0 -2.3200 1.3000 0.0000 C 0 0 0 0 0 0 -3.1800 1.8000 0.0000 C 0 0 0 0 0 0 -1.5300 1.9200 0.0000 N 0 0 0 0 0 0 -0.5600 1.7000 0.0000 C 0 0 0 0 0 0 -0.1300 0.7900 0.0000 C 0 0 0 0 0 0 -0.5700 -0.1100 0.0000 C 0 0 0 0 0 0 -1.5400 -0.3200 0.0000 N 0 0 0 0 0 0 -0.0100 -0.9400 0.0000 C 0 0 0 0 0 0 0.9900 -0.8700 0.0000 C 0 0 0 0 0 0 1.4300 0.0300 0.0000 C 0 0 0 0 0 0 0.8700 0.8600 0.0000 C 0 0 0 0 0 0 1.0300 1.1900 0.0000 O 0 0 0 0 0 0 1.5500 -1.7000 0.0000 C 0 0 0 0 0 0 2.5500 -1.7000 0.0000 C 0 0 0 0 0 0 3.0500 -2.5600 0.0000 C 0 0 0 0 0 0 2.5500 -3.4300 0.0000 C 0 0 0 0 0 0 1.5500 -3.4300 0.0000 C 0 0 0 0 0 0 1.0500 -2.5600 0.0000 C 0 0 0 0 0 0 3.0500 -4.2900 0.0000 O 0 0 0 0 0 0 4.0500 -4.2900 0.0000 C 0 0 0 0 0 0 -0.0600 2.5600 0.0000 C 0 0 0 0 0 0 -0.5600 3.4300 0.0000 C 0 0 0 0 0 0 -0.0600 4.2900 0.0000 C 0 0 0 0 0 0 0.9400 4.2900 0.0000 C 0 0 0 0 0 0 1.4400 3.4300 0.0000 C 0 0 0 0 0 0 0.9400 2.5600 0.0000 C 0 0 0 0 0 0 -0.5600 5.1600 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 25 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 27 31 1 0 28 29 1 0 29 30 2 0 M END > (2406) R460907 > (2406) C26H23ClN2O2 > (2406) 430.93359375 > (2406) > (2406) 31 > (2406) F > (2406) 2 > (2406) MyriaScreenII > (2406) http://myriascreen.com/ > (2406) c1ccc2c(c1)NC(C1=C(N2)CC(CC1=O)c1ccc(cc1)OC)c1cc(ccc1)Cl > (2406) 11-(3-chlorophenyl)-3-(4-methoxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]benz o[2,1-f]1,4-diazepin-1-one > (2406) 4 > (2406) 3 > (2406) 1 > (2406) -5.71170425415039 > (2406) 6.08983755111694 > (2406) 2 > (2406) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -4.0500 0.8700 0.0000 C 0 0 0 0 0 0 -4.0500 -0.1300 0.0000 C 0 0 0 0 0 0 -3.1800 -0.6300 0.0000 C 0 0 0 0 0 0 -2.3200 -0.1300 0.0000 C 0 0 0 0 0 0 -2.3200 0.8700 0.0000 C 0 0 0 0 0 0 -3.1800 1.3700 0.0000 C 0 0 0 0 0 0 -1.5300 1.4900 0.0000 N 0 0 0 0 0 0 -0.5600 1.2600 0.0000 C 0 0 0 0 0 0 -0.1300 0.3600 0.0000 C 0 0 0 0 0 0 -0.5700 -0.5400 0.0000 C 0 0 0 0 0 0 -1.5400 -0.7600 0.0000 N 0 0 0 0 0 0 -0.0100 -1.3700 0.0000 C 0 0 0 0 0 0 0.9900 -1.3000 0.0000 C 0 0 0 0 0 0 1.4300 -0.4000 0.0000 C 0 0 0 0 0 0 0.8700 0.4300 0.0000 C 0 0 0 0 0 0 1.0300 0.7500 0.0000 O 0 0 0 0 0 0 1.5500 -2.1300 0.0000 C 0 0 0 0 0 0 2.5500 -2.1300 0.0000 C 0 0 0 0 0 0 3.0500 -2.9900 0.0000 C 0 0 0 0 0 0 2.5500 -3.8600 0.0000 C 0 0 0 0 0 0 1.5500 -3.8600 0.0000 C 0 0 0 0 0 0 1.0500 -2.9900 0.0000 C 0 0 0 0 0 0 3.0500 -4.7300 0.0000 O 0 0 0 0 0 0 4.0500 -4.7300 0.0000 C 0 0 0 0 0 0 -0.0600 2.1300 0.0000 C 0 0 0 0 0 0 -0.5600 2.9900 0.0000 C 0 0 0 0 0 0 -0.0600 3.8600 0.0000 C 0 0 0 0 0 0 0.9400 3.8600 0.0000 C 0 0 0 0 0 0 1.4400 2.9900 0.0000 C 0 0 0 0 0 0 0.9400 2.1300 0.0000 C 0 0 0 0 0 0 1.4400 4.7300 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 25 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 28 31 1 0 29 30 2 0 M END > (2407) R460958 > (2407) C26H23ClN2O2 > (2407) 430.93359375 > (2407) > (2407) 31 > (2407) G > (2407) 2 > (2407) MyriaScreenII > (2407) http://myriascreen.com/ > (2407) c1ccc2c(c1)NC(C1=C(N2)CC(CC1=O)c1ccc(cc1)OC)c1ccc(cc1)Cl > (2407) 11-(4-chlorophenyl)-3-(4-methoxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]benz o[2,1-f]1,4-diazepin-1-one > (2407) 4 > (2407) 3 > (2407) 0 > (2407) -5.71286964416504 > (2407) 6.09405469894409 > (2407) 2 > (2407) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 36 0 0 0 0 0 0 0 0999 V2000 -3.4800 0.4300 0.0000 C 0 0 0 0 0 0 -3.4800 -0.5500 0.0000 C 0 0 0 0 0 0 -2.6300 -1.0400 0.0000 C 0 0 0 0 0 0 -1.7900 -0.5500 0.0000 C 0 0 0 0 0 0 -1.7800 0.4300 0.0000 C 0 0 0 0 0 0 -2.6300 0.9200 0.0000 C 0 0 0 0 0 0 -1.0100 1.0400 0.0000 N 0 0 0 0 0 0 -0.0600 0.8100 0.0000 C 0 0 0 0 0 0 0.3600 -0.0700 0.0000 C 0 0 0 0 0 0 -0.0700 -0.9500 0.0000 C 0 0 0 0 0 0 -1.0200 -1.1700 0.0000 N 0 0 0 0 0 0 0.4800 -1.7700 0.0000 C 0 0 0 0 0 0 1.4600 -1.7000 0.0000 C 0 0 0 0 0 0 1.8900 -0.8200 0.0000 C 0 0 0 0 0 0 1.3400 0.0000 0.0000 C 0 0 0 0 0 0 1.5000 0.3100 0.0000 O 0 0 0 0 0 0 2.0100 -2.5100 0.0000 C 0 0 0 0 0 0 2.9900 -2.5100 0.0000 C 0 0 0 0 0 0 3.4800 -3.3600 0.0000 C 0 0 0 0 0 0 2.9900 -4.2100 0.0000 C 0 0 0 0 0 0 2.0100 -4.2100 0.0000 C 0 0 0 0 0 0 1.5200 -3.3600 0.0000 C 0 0 0 0 0 0 0.4300 1.6600 0.0000 C 0 0 0 0 0 0 -0.0600 2.5100 0.0000 C 0 0 0 0 0 0 0.4300 3.3600 0.0000 C 0 0 0 0 0 0 1.4100 3.3600 0.0000 C 0 0 0 0 0 0 1.9000 2.5100 0.0000 C 0 0 0 0 0 0 1.4100 1.6600 0.0000 C 0 0 0 0 0 0 1.4100 5.0600 0.0000 O 0 0 0 0 0 0 0.4300 5.0600 0.0000 C 0 0 0 0 0 0 -0.0600 4.2100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 25 31 1 0 26 27 1 0 26 29 1 0 27 28 2 0 29 30 1 0 30 31 1 0 M END > (2408) R461083 > (2408) C26H22N2O3 > (2408) 410.472351074219 > (2408) > (2408) 31 > (2408) H > (2408) 2 > (2408) MyriaScreenII > (2408) http://myriascreen.com/ > (2408) c1ccc2c(c1)NC(C1=C(N2)CC(CC1=O)c1ccccc1)c1cc2c(cc1)OCO2 > (2408) 11-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-3-phenyl-2,3,4-trihydro-5H,10H,11H-benzo [b]benzo[2,1-f]1,4-diazepin-1-one > (2408) 5 > (2408) 4 > (2408) 1 > (2408) -5.20234107971191 > (2408) 4.69223260879517 > (2408) 3 > (2408) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -3.0000 -0.4200 0.0000 C 0 0 0 0 0 0 -3.0000 -1.4000 0.0000 C 0 0 0 0 0 0 -2.1500 -1.8900 0.0000 C 0 0 0 0 0 0 -1.3100 -1.4000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.4200 0.0000 C 0 0 0 0 0 0 -2.1500 0.0700 0.0000 C 0 0 0 0 0 0 -0.5300 0.1900 0.0000 N 0 0 0 0 0 0 0.4200 -0.0400 0.0000 C 0 0 0 0 0 0 0.8400 -0.9200 0.0000 C 0 0 0 0 0 0 0.4100 -1.8000 0.0000 C 0 0 0 0 0 0 -0.5400 -2.0100 0.0000 N 0 0 0 0 0 0 0.9600 -2.6100 0.0000 C 0 0 0 0 0 0 1.9300 -2.5400 0.0000 C 0 0 0 0 0 0 2.3600 -1.6600 0.0000 C 0 0 0 0 0 0 1.8200 -0.8500 0.0000 C 0 0 0 0 0 0 1.9700 -0.5400 0.0000 O 0 0 0 0 0 0 2.4800 -3.3600 0.0000 C 0 0 0 0 0 0 2.9100 -2.5400 0.0000 C 0 0 0 0 0 0 0.9100 0.8100 0.0000 C 0 0 0 0 0 0 1.8900 0.8100 0.0000 C 0 0 0 0 0 0 2.3800 1.6600 0.0000 C 0 0 0 0 0 0 1.8900 2.5100 0.0000 C 0 0 0 0 0 0 0.9100 2.5100 0.0000 C 0 0 0 0 0 0 0.4200 1.6600 0.0000 C 0 0 0 0 0 0 -0.5600 1.6600 0.0000 Cl 0 0 0 0 0 0 3.3600 3.3600 0.0000 O 0 0 0 0 0 0 3.8500 2.5100 0.0000 C 0 0 0 0 0 0 3.3600 1.6600 0.0000 O 0 0 0 0 0 0 -3.8500 -1.8900 0.0000 C 0 0 0 0 0 0 -3.8500 0.0700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 30 1 0 2 3 1 0 2 29 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 19 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 13 18 1 0 14 15 1 0 15 16 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 21 28 1 0 22 23 1 0 22 26 1 0 23 24 2 0 24 25 1 0 26 27 1 0 27 28 1 0 M END > (2409) R461180 > (2409) C24H25ClN2O3 > (2409) 424.926879882813 > (2409) > (2409) 31 > (2409) A > (2409) 3 > (2409) MyriaScreenII > (2409) http://myriascreen.com/ > (2409) c1(c(cc2c(c1)NC(C1=C(N2)CC(CC1=O)(C)C)c1cc2c(cc1Cl)OCO2)C)C > (2409) 11-(6-chloro(2H-benzo[3,4-d]1,3-dioxolen-5-yl))-3,3,7,8-tetramethyl-2,3,4-trih ydro-5H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one > (2409) 5 > (2409) 4 > (2409) 1 > (2409) -5.3266167640686 > (2409) 5.15599203109741 > (2409) 3 > (2409) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 39 0 0 0 0 0 0 0 0999 V2000 -3.9700 0.8500 0.0000 C 0 0 0 0 0 0 -3.9700 -0.1300 0.0000 C 0 0 0 0 0 0 -3.1200 -0.6200 0.0000 C 0 0 0 0 0 0 -2.2800 -0.1300 0.0000 C 0 0 0 0 0 0 -2.2700 0.8500 0.0000 C 0 0 0 0 0 0 -3.1200 1.3400 0.0000 C 0 0 0 0 0 0 -1.5000 1.4600 0.0000 N 0 0 0 0 0 0 -0.5500 1.2400 0.0000 C 0 0 0 0 0 0 -0.1300 0.3500 0.0000 C 0 0 0 0 0 0 -0.5600 -0.5300 0.0000 C 0 0 0 0 0 0 -1.5100 -0.7400 0.0000 N 0 0 0 0 0 0 -0.0100 -1.3400 0.0000 C 0 0 0 0 0 0 0.9700 -1.2800 0.0000 C 0 0 0 0 0 0 1.4000 -0.3900 0.0000 C 0 0 0 0 0 0 0.8500 0.4200 0.0000 C 0 0 0 0 0 0 1.0100 0.7400 0.0000 O 0 0 0 0 0 0 1.5200 -2.0900 0.0000 C 0 0 0 0 0 0 2.5000 -2.0900 0.0000 C 0 0 0 0 0 0 2.9900 -2.9400 0.0000 C 0 0 0 0 0 0 2.5000 -3.7900 0.0000 C 0 0 0 0 0 0 1.5200 -3.7900 0.0000 C 0 0 0 0 0 0 1.0300 -2.9400 0.0000 C 0 0 0 0 0 0 2.9900 -4.6400 0.0000 O 0 0 0 0 0 0 3.9700 -4.6400 0.0000 C 0 0 0 0 0 0 -0.0600 2.0900 0.0000 C 0 0 0 0 0 0 -0.5500 2.9400 0.0000 C 0 0 0 0 0 0 -0.0600 3.7900 0.0000 C 0 0 0 0 0 0 0.9200 3.7900 0.0000 C 0 0 0 0 0 0 1.4200 2.9400 0.0000 C 0 0 0 0 0 0 0.9200 2.0900 0.0000 C 0 0 0 0 0 0 1.4200 1.2400 0.0000 Br 0 0 0 0 0 0 0.9200 5.4900 0.0000 O 0 0 0 0 0 0 -0.0600 5.4900 0.0000 C 0 0 0 0 0 0 -0.5500 4.6400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 25 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 27 34 1 0 28 29 1 0 28 32 1 0 29 30 2 0 30 31 1 0 32 33 1 0 33 34 1 0 M END > (2410) R461202 > (2410) C27H23BrN2O4 > (2410) 519.394714355469 > (2410) > (2410) 31 > (2410) B > (2410) 3 > (2410) MyriaScreenII > (2410) http://myriascreen.com/ > (2410) c1ccc2c(c1)NC(C1=C(N2)CC(CC1=O)c1ccc(cc1)OC)c1cc2c(cc1Br)OCO2 > (2410) 11-(6-bromo(2H-benzo[3,4-d]1,3-dioxolen-5-yl))-3-(4-methoxyphenyl)-2,3,4-trihy dro-5H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one > (2410) 6 > (2410) 3 > (2410) 1 > (2410) -5.61545944213867 > (2410) 5.32713317871094 > (2410) 4 > (2410) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -3.0600 -0.4300 0.0000 C 0 0 0 0 0 0 -3.0600 -1.4300 0.0000 C 0 0 0 0 0 0 -2.2000 -1.9300 0.0000 C 0 0 0 0 0 0 -1.3400 -1.4300 0.0000 C 0 0 0 0 0 0 -1.3300 -0.4300 0.0000 C 0 0 0 0 0 0 -2.2000 0.0700 0.0000 C 0 0 0 0 0 0 -0.5500 0.1900 0.0000 N 0 0 0 0 0 0 0.4300 -0.0400 0.0000 C 0 0 0 0 0 0 0.8600 -0.9400 0.0000 C 0 0 0 0 0 0 0.4200 -1.8400 0.0000 C 0 0 0 0 0 0 -0.5600 -2.0600 0.0000 N 0 0 0 0 0 0 0.9800 -2.6700 0.0000 C 0 0 0 0 0 0 1.9800 -2.6000 0.0000 C 0 0 0 0 0 0 2.4100 -1.7000 0.0000 C 0 0 0 0 0 0 1.8600 -0.8700 0.0000 C 0 0 0 0 0 0 2.0100 -0.5500 0.0000 O 0 0 0 0 0 0 2.5400 -3.4300 0.0000 C 0 0 0 0 0 0 2.9800 -2.6000 0.0000 C 0 0 0 0 0 0 0.9300 0.8300 0.0000 C 0 0 0 0 0 0 1.9300 0.8300 0.0000 C 0 0 0 0 0 0 2.4300 1.7000 0.0000 C 0 0 0 0 0 0 1.9300 2.5600 0.0000 C 0 0 0 0 0 0 0.9300 2.5600 0.0000 C 0 0 0 0 0 0 0.4300 1.7000 0.0000 C 0 0 0 0 0 0 2.4300 3.4300 0.0000 Cl 0 0 0 0 0 0 3.4300 1.7000 0.0000 N 0 0 0 0 0 0 3.9300 2.5600 0.0000 O 0 0 0 0 0 0 3.9300 0.8300 0.0000 O 0 0 0 0 0 0 -3.9300 -1.9300 0.0000 C 0 0 0 0 0 0 -3.9300 0.0700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 30 1 0 2 3 1 0 2 29 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 19 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 13 18 1 0 14 15 1 0 15 16 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 22 25 1 0 23 24 2 0 26 27 2 0 26 28 1 0 M CHG 2 26 1 28 -1 M END > (2411) R461210 > (2411) C23H24ClN3O3 > (2411) 425.914672851563 > (2411) > (2411) 31 > (2411) C > (2411) 3 > (2411) MyriaScreenII > (2411) http://myriascreen.com/ > (2411) c1(c(cc2c(c1)NC(C1=C(N2)CC(CC1=O)(C)C)c1cc(c(cc1)Cl)[N+](=O)[O-])C)C > (2411) 11-(4-chloro-3-nitrophenyl)-3,3,7,8-tetramethyl-2,3,4-trihydro-5H,10H,11H-benz o[b]benzo[2,1-f]1,4-diazepin-1-one > (2411) 6 > (2411) 4 > (2411) 1 > (2411) -5.52472448348999 > (2411) 5.85863208770752 > (2411) 3 > (2411) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 -4.0500 0.8700 0.0000 C 0 0 0 0 0 0 -4.0500 -0.1300 0.0000 C 0 0 0 0 0 0 -3.1800 -0.6300 0.0000 C 0 0 0 0 0 0 -2.3200 -0.1300 0.0000 C 0 0 0 0 0 0 -2.3200 0.8700 0.0000 C 0 0 0 0 0 0 -3.1800 1.3700 0.0000 C 0 0 0 0 0 0 -1.5300 1.4900 0.0000 N 0 0 0 0 0 0 -0.5600 1.2600 0.0000 C 0 0 0 0 0 0 -0.1300 0.3600 0.0000 C 0 0 0 0 0 0 -0.5700 -0.5400 0.0000 C 0 0 0 0 0 0 -1.5400 -0.7600 0.0000 N 0 0 0 0 0 0 -0.0100 -1.3700 0.0000 C 0 0 0 0 0 0 0.9900 -1.3000 0.0000 C 0 0 0 0 0 0 1.4300 -0.4000 0.0000 C 0 0 0 0 0 0 0.8700 0.4300 0.0000 C 0 0 0 0 0 0 1.0300 0.7500 0.0000 O 0 0 0 0 0 0 1.5500 -2.1300 0.0000 C 0 0 0 0 0 0 1.1700 -3.0600 0.0000 C 0 0 0 0 0 0 1.7900 -3.8400 0.0000 C 0 0 0 0 0 0 2.7800 -3.7000 0.0000 C 0 0 0 0 0 0 3.1600 -2.7800 0.0000 C 0 0 0 0 0 0 2.5400 -1.9900 0.0000 C 0 0 0 0 0 0 3.4000 -4.4900 0.0000 O 0 0 0 0 0 0 3.0200 -5.4200 0.0000 C 0 0 0 0 0 0 -0.0600 2.1300 0.0000 C 0 0 0 0 0 0 0.9400 2.1300 0.0000 C 0 0 0 0 0 0 1.4400 2.9900 0.0000 C 0 0 0 0 0 0 0.9400 3.8600 0.0000 C 0 0 0 0 0 0 -0.0600 3.8600 0.0000 C 0 0 0 0 0 0 -0.5600 2.9900 0.0000 C 0 0 0 0 0 0 -1.5600 2.9900 0.0000 O 0 0 0 0 0 0 -2.0600 2.1300 0.0000 C 0 0 0 0 0 0 1.4400 4.7300 0.0000 O 0 0 0 0 0 0 2.4400 4.7300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 25 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 28 33 1 0 29 30 2 0 30 31 1 0 31 32 1 0 33 34 1 0 M END > (2412) R461237 > (2412) C28H28N2O4 > (2412) 456.541412353516 > (2412) > (2412) 31 > (2412) D > (2412) 3 > (2412) MyriaScreenII > (2412) http://myriascreen.com/ > (2412) c1ccc2c(c1)NC(C1=C(N2)CC(CC1=O)c1ccc(cc1)OC)c1ccc(cc1OC)OC > (2412) 11-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b ]benzo[2,1-f]1,4-diazepin-1-one > (2412) 6 > (2412) 4 > (2412) 3 > (2412) -5.66793870925903 > (2412) 5.44467306137085 > (2412) 4 > (2412) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -4.0100 0.9500 0.0000 C 0 0 0 0 0 0 -4.0100 -0.0500 0.0000 C 0 0 0 0 0 0 -3.1400 -0.5500 0.0000 C 0 0 0 0 0 0 -2.2700 -0.0500 0.0000 C 0 0 0 0 0 0 -2.2700 0.9500 0.0000 C 0 0 0 0 0 0 -3.1400 1.4600 0.0000 C 0 0 0 0 0 0 -1.4100 1.4500 0.0000 N 0 0 0 0 0 0 -0.5500 1.3300 0.0000 C 0 0 0 0 0 0 -0.0100 0.4000 0.0000 C 0 0 0 0 0 0 -0.5100 -0.4600 0.0000 C 0 0 0 0 0 0 -1.3200 -0.5900 0.0000 N 0 0 0 0 0 0 -0.0100 -1.3300 0.0000 C 0 0 0 0 0 0 1.0000 -1.3300 0.0000 C 0 0 0 0 0 0 1.5000 -0.4700 0.0000 C 0 0 0 0 0 0 1.0000 0.4000 0.0000 C 0 0 0 0 0 0 1.5000 1.2800 0.0000 O 0 0 0 0 0 0 1.5000 -2.2000 0.0000 C 0 0 0 0 0 0 0.9900 -3.0700 0.0000 C 0 0 0 0 0 0 1.5000 -3.9400 0.0000 C 0 0 0 0 0 0 2.5000 -3.9400 0.0000 C 0 0 0 0 0 0 3.0000 -3.0700 0.0000 C 0 0 0 0 0 0 2.5000 -2.2000 0.0000 C 0 0 0 0 0 0 3.0000 -4.8100 0.0000 O 0 0 0 0 0 0 4.0100 -4.8100 0.0000 C 0 0 0 0 0 0 -0.0400 2.2000 0.0000 C 0 0 0 0 0 0 0.9600 2.2000 0.0000 C 0 0 0 0 0 0 1.4600 3.0700 0.0000 C 0 0 0 0 0 0 0.9600 3.9400 0.0000 C 0 0 0 0 0 0 -0.0400 3.9400 0.0000 C 0 0 0 0 0 0 -0.5500 3.0700 0.0000 C 0 0 0 0 0 0 -1.5500 3.0700 0.0000 Cl 0 0 0 0 0 0 -0.5500 4.8100 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 25 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 29 32 1 0 30 31 1 0 M END > (2413) R461296 > (2413) C26H22Cl2N2O2 > (2413) 465.378356933594 > (2413) > (2413) 31 > (2413) E > (2413) 3 > (2413) MyriaScreenII > (2413) http://myriascreen.com/ > (2413) c1ccc2c(c1)NC(C1=C(N2)CC(CC1=O)c1ccc(cc1)OC)c1cccc(c1Cl)Cl > (2413) 11-(2,3-dichlorophenyl)-3-(4-methoxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b] benzo[2,1-f]1,4-diazepin-1-one > (2413) 4 > (2413) 3 > (2413) 1 > (2413) -5.95667266845703 > (2413) 6.64968633651733 > (2413) 2 > (2413) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -3.9800 0.9500 0.0000 C 0 0 0 0 0 0 -3.9800 -0.0500 0.0000 C 0 0 0 0 0 0 -3.1100 -0.5500 0.0000 C 0 0 0 0 0 0 -2.2400 -0.0500 0.0000 C 0 0 0 0 0 0 -2.2400 0.9500 0.0000 C 0 0 0 0 0 0 -3.1100 1.4500 0.0000 C 0 0 0 0 0 0 -1.4500 1.5300 0.0000 N 0 0 0 0 0 0 -0.5300 1.3300 0.0000 C 0 0 0 0 0 0 0.0100 0.4000 0.0000 C 0 0 0 0 0 0 -0.4900 -0.4600 0.0000 C 0 0 0 0 0 0 -1.3400 -0.6500 0.0000 N 0 0 0 0 0 0 0.0100 -1.3300 0.0000 C 0 0 0 0 0 0 1.0100 -1.3300 0.0000 C 0 0 0 0 0 0 1.5100 -0.4600 0.0000 C 0 0 0 0 0 0 1.0100 0.4000 0.0000 C 0 0 0 0 0 0 1.5100 1.2700 0.0000 O 0 0 0 0 0 0 1.5100 -2.1900 0.0000 C 0 0 0 0 0 0 1.0100 -3.0600 0.0000 C 0 0 0 0 0 0 1.5100 -3.9300 0.0000 C 0 0 0 0 0 0 2.5100 -3.9300 0.0000 C 0 0 0 0 0 0 3.0100 -3.0600 0.0000 C 0 0 0 0 0 0 2.5100 -2.1900 0.0000 C 0 0 0 0 0 0 -0.0300 2.1900 0.0000 C 0 0 0 0 0 0 0.9800 2.1900 0.0000 C 0 0 0 0 0 0 1.4800 3.0600 0.0000 C 0 0 0 0 0 0 0.9800 3.9300 0.0000 C 0 0 0 0 0 0 -0.0300 3.9300 0.0000 C 0 0 0 0 0 0 -0.5300 3.0600 0.0000 C 0 0 0 0 0 0 2.4800 3.0600 0.0000 O 0 0 0 0 0 0 2.9800 2.1900 0.0000 C 0 0 0 0 0 0 3.9800 2.1900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 25 29 1 0 26 27 1 0 27 28 2 0 29 30 1 0 30 31 1 0 M END > (2414) R461326 > (2414) C27H26N2O2 > (2414) 410.515716552734 > (2414) > (2414) 31 > (2414) F > (2414) 3 > (2414) MyriaScreenII > (2414) http://myriascreen.com/ > (2414) c1ccc2c(c1)NC(C1=C(N2)CC(CC1=O)c1ccccc1)c1cc(ccc1)OCC > (2414) 11-(3-ethoxyphenyl)-3-phenyl-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f]1,4 -diazepin-1-one > (2414) 4 > (2414) 4 > (2414) 3 > (2414) -5.68774700164795 > (2414) 5.99998712539673 > (2414) 2 > (2414) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -3.5000 0.0800 0.0000 C 0 0 0 0 0 0 -3.5000 -0.9200 0.0000 C 0 0 0 0 0 0 -2.6300 -1.4200 0.0000 C 0 0 0 0 0 0 -1.7600 -0.9200 0.0000 C 0 0 0 0 0 0 -1.7600 0.0800 0.0000 C 0 0 0 0 0 0 -2.6300 0.5800 0.0000 C 0 0 0 0 0 0 -0.9600 0.6700 0.0000 N 0 0 0 0 0 0 -0.0400 0.4600 0.0000 C 0 0 0 0 0 0 0.4900 -0.4600 0.0000 C 0 0 0 0 0 0 -0.0100 -1.3300 0.0000 C 0 0 0 0 0 0 -0.8500 -1.5100 0.0000 N 0 0 0 0 0 0 0.4900 -2.1900 0.0000 C 0 0 0 0 0 0 1.4900 -2.1900 0.0000 C 0 0 0 0 0 0 1.9900 -1.3300 0.0000 C 0 0 0 0 0 0 1.4900 -0.4600 0.0000 C 0 0 0 0 0 0 1.9900 0.4000 0.0000 O 0 0 0 0 0 0 1.9900 -3.0600 0.0000 C 0 0 0 0 0 0 1.4900 -3.9300 0.0000 C 0 0 0 0 0 0 1.9900 -4.8000 0.0000 C 0 0 0 0 0 0 3.0000 -4.8000 0.0000 C 0 0 0 0 0 0 3.5000 -3.9300 0.0000 C 0 0 0 0 0 0 3.0000 -3.0600 0.0000 C 0 0 0 0 0 0 0.4600 1.3300 0.0000 C 0 0 0 0 0 0 1.4600 1.3300 0.0000 C 0 0 0 0 0 0 1.9600 2.1900 0.0000 C 0 0 0 0 0 0 1.4600 3.0600 0.0000 C 0 0 0 0 0 0 0.4600 3.0600 0.0000 C 0 0 0 0 0 0 -0.0400 2.1900 0.0000 C 0 0 0 0 0 0 1.9600 3.9300 0.0000 N 0 0 0 0 0 0 2.9600 3.9300 0.0000 C 0 0 0 0 0 0 1.4600 4.8000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 29 1 0 27 28 2 0 29 30 1 0 29 31 1 0 M END > (2415) R461342 > (2415) C27H27N3O > (2415) 409.531005859375 > (2415) > (2415) 31 > (2415) G > (2415) 3 > (2415) MyriaScreenII > (2415) http://myriascreen.com/ > (2415) c1ccc2c(c1)NC(C1=C(N2)CC(CC1=O)c1ccccc1)c1ccc(cc1)N(C)C > (2415) 11-[4-(dimethylamino)phenyl]-3-phenyl-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[ 2,1-f]1,4-diazepin-1-one > (2415) 4 > (2415) 4 > (2415) 0 > (2415) -5.73003530502319 > (2415) 5.9775128364563 > (2415) 1 > (2415) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 -3.5000 0.9500 0.0000 C 0 0 0 0 0 0 -3.5000 -0.0500 0.0000 C 0 0 0 0 0 0 -2.6300 -0.5500 0.0000 C 0 0 0 0 0 0 -1.7600 -0.0500 0.0000 C 0 0 0 0 0 0 -1.7600 0.9500 0.0000 C 0 0 0 0 0 0 -2.6300 1.4500 0.0000 C 0 0 0 0 0 0 -0.9700 1.5300 0.0000 N 0 0 0 0 0 0 -0.0400 1.3300 0.0000 C 0 0 0 0 0 0 0.4900 0.4000 0.0000 C 0 0 0 0 0 0 -0.0100 -0.4600 0.0000 C 0 0 0 0 0 0 -0.8500 -0.6500 0.0000 N 0 0 0 0 0 0 0.4900 -1.3300 0.0000 C 0 0 0 0 0 0 1.4900 -1.3300 0.0000 C 0 0 0 0 0 0 1.9900 -0.4600 0.0000 C 0 0 0 0 0 0 1.4900 0.4000 0.0000 C 0 0 0 0 0 0 1.9900 1.2700 0.0000 O 0 0 0 0 0 0 1.9900 -2.1900 0.0000 C 0 0 0 0 0 0 1.4900 -3.0600 0.0000 C 0 0 0 0 0 0 1.9900 -3.9300 0.0000 C 0 0 0 0 0 0 3.0000 -3.9300 0.0000 C 0 0 0 0 0 0 3.5000 -3.0600 0.0000 C 0 0 0 0 0 0 3.0000 -2.1900 0.0000 C 0 0 0 0 0 0 0.4600 2.1900 0.0000 C 0 0 0 0 0 0 1.4600 2.1900 0.0000 C 0 0 0 0 0 0 1.9600 3.0600 0.0000 C 0 0 0 0 0 0 1.4600 3.9300 0.0000 C 0 0 0 0 0 0 0.4600 3.9300 0.0000 C 0 0 0 0 0 0 -0.0400 3.0600 0.0000 C 0 0 0 0 0 0 2.9600 3.0600 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 25 29 1 0 26 27 1 0 27 28 2 0 M END > (2416) R461350 > (2416) C25H21FN2O > (2416) 384.453033447266 > (2416) > (2416) 31 > (2416) H > (2416) 3 > (2416) MyriaScreenII > (2416) http://myriascreen.com/ > (2416) c1ccc2c(c1)NC(C1=C(N2)CC(CC1=O)c1ccccc1)c1cc(ccc1)F > (2416) 11-(3-fluorophenyl)-3-phenyl-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f]1,4 -diazepin-1-one > (2416) 3 > (2416) 4 > (2416) 1 > (2416) -5.36665296554565 > (2416) 5.54344034194946 > (2416) 1 > (2416) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 37 0 0 0 0 0 0 0 0999 V2000 -3.4300 0.5100 0.0000 C 0 0 0 0 0 0 -3.4300 -0.4700 0.0000 C 0 0 0 0 0 0 -2.5800 -0.9700 0.0000 C 0 0 0 0 0 0 -1.7300 -0.4700 0.0000 C 0 0 0 0 0 0 -1.7300 0.5100 0.0000 C 0 0 0 0 0 0 -2.5800 1.0000 0.0000 C 0 0 0 0 0 0 -0.9500 1.0800 0.0000 N 0 0 0 0 0 0 -0.0400 0.8700 0.0000 C 0 0 0 0 0 0 0.4800 -0.0300 0.0000 C 0 0 0 0 0 0 -0.0100 -0.8800 0.0000 C 0 0 0 0 0 0 -0.8300 -1.0600 0.0000 N 0 0 0 0 0 0 0.4800 -1.7300 0.0000 C 0 0 0 0 0 0 1.4600 -1.7300 0.0000 C 0 0 0 0 0 0 1.9600 -0.8700 0.0000 C 0 0 0 0 0 0 1.4600 -0.0300 0.0000 C 0 0 0 0 0 0 1.9600 0.8200 0.0000 O 0 0 0 0 0 0 1.9600 -2.5800 0.0000 C 0 0 0 0 0 0 1.4600 -3.4300 0.0000 C 0 0 0 0 0 0 1.9600 -4.2800 0.0000 C 0 0 0 0 0 0 2.9400 -4.2800 0.0000 C 0 0 0 0 0 0 3.4300 -3.4300 0.0000 C 0 0 0 0 0 0 2.9400 -2.5800 0.0000 C 0 0 0 0 0 0 0.4500 1.7300 0.0000 C 0 0 0 0 0 0 1.4300 1.7300 0.0000 C 0 0 0 0 0 0 1.9200 2.5800 0.0000 C 0 0 0 0 0 0 1.4300 3.4300 0.0000 C 0 0 0 0 0 0 0.4500 3.4300 0.0000 C 0 0 0 0 0 0 -0.0400 2.5800 0.0000 C 0 0 0 0 0 0 -1.0200 2.5800 0.0000 Cl 0 0 0 0 0 0 2.9100 4.2800 0.0000 O 0 0 0 0 0 0 3.4000 3.4300 0.0000 C 0 0 0 0 0 0 2.9100 2.5800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 25 32 1 0 26 27 1 0 26 30 1 0 27 28 2 0 28 29 1 0 30 31 1 0 31 32 1 0 M END > (2417) R461369 > (2417) C26H21ClN2O3 > (2417) 444.917114257813 > (2417) > (2417) 31 > (2417) A > (2417) 4 > (2417) MyriaScreenII > (2417) http://myriascreen.com/ > (2417) c1ccc2c(c1)NC(C1=C(N2)CC(CC1=O)c1ccccc1)c1cc2c(cc1Cl)OCO2 > (2417) 11-(6-chloro(2H-benzo[3,4-d]1,3-dioxolen-5-yl))-3-phenyl-2,3,4-trihydro-5H,10H ,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one > (2417) 5 > (2417) 4 > (2417) 1 > (2417) -5.41904783248901 > (2417) 5.14000082015991 > (2417) 3 > (2417) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 -3.5000 0.9500 0.0000 C 0 0 0 0 0 0 -3.5000 -0.0500 0.0000 C 0 0 0 0 0 0 -2.6300 -0.5500 0.0000 C 0 0 0 0 0 0 -1.7600 -0.0500 0.0000 C 0 0 0 0 0 0 -1.7600 0.9500 0.0000 C 0 0 0 0 0 0 -2.6300 1.4500 0.0000 C 0 0 0 0 0 0 -0.9700 1.5300 0.0000 N 0 0 0 0 0 0 -0.0400 1.3300 0.0000 C 0 0 0 0 0 0 0.4900 0.4000 0.0000 C 0 0 0 0 0 0 -0.0100 -0.4600 0.0000 C 0 0 0 0 0 0 -0.8500 -0.6500 0.0000 N 0 0 0 0 0 0 0.4900 -1.3300 0.0000 C 0 0 0 0 0 0 1.4900 -1.3300 0.0000 C 0 0 0 0 0 0 1.9900 -0.4600 0.0000 C 0 0 0 0 0 0 1.4900 0.4000 0.0000 C 0 0 0 0 0 0 1.9900 1.2700 0.0000 O 0 0 0 0 0 0 1.9900 -2.1900 0.0000 C 0 0 0 0 0 0 1.4900 -3.0600 0.0000 C 0 0 0 0 0 0 1.9900 -3.9300 0.0000 C 0 0 0 0 0 0 3.0000 -3.9300 0.0000 C 0 0 0 0 0 0 3.5000 -3.0600 0.0000 C 0 0 0 0 0 0 3.0000 -2.1900 0.0000 C 0 0 0 0 0 0 0.4600 2.1900 0.0000 C 0 0 0 0 0 0 1.4600 2.1900 0.0000 C 0 0 0 0 0 0 1.9600 3.0600 0.0000 C 0 0 0 0 0 0 1.4600 3.9300 0.0000 C 0 0 0 0 0 0 0.4600 3.9300 0.0000 C 0 0 0 0 0 0 -0.0400 3.0600 0.0000 C 0 0 0 0 0 0 2.9600 3.0600 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 25 29 1 0 26 27 1 0 27 28 2 0 M END > (2418) R461407 > (2418) C25H21ClN2O > (2418) 400.907318115234 > (2418) > (2418) 31 > (2418) B > (2418) 4 > (2418) MyriaScreenII > (2418) http://myriascreen.com/ > (2418) c1ccc2c(c1)NC(C1=C(N2)CC(CC1=O)c1ccccc1)c1cc(ccc1)Cl > (2418) 11-(3-chlorophenyl)-3-phenyl-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f]1,4 -diazepin-1-one > (2418) 3 > (2418) 3 > (2418) 1 > (2418) -5.59338712692261 > (2418) 6.0704607963562 > (2418) 1 > (2418) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.4800 1.6700 0.0000 C 0 0 0 0 0 0 -2.4800 0.7200 0.0000 C 0 0 0 0 0 0 -1.6600 0.2400 0.0000 N 0 0 0 0 0 0 -0.8300 0.7200 0.0000 C 0 0 0 0 0 0 -0.8300 1.6700 0.0000 C 0 0 0 0 0 0 -1.6600 2.1500 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7200 0.0000 C 0 0 0 0 0 0 0.8300 -1.2000 0.0000 N 0 0 0 0 0 0 1.6600 -0.7200 0.0000 C 0 0 0 0 0 0 1.6600 0.2400 0.0000 O 0 0 0 0 0 0 2.4800 -1.2000 0.0000 S 0 0 0 0 0 0 0.8300 -2.1500 0.0000 C 0 0 0 0 0 0 -0.5000 -1.0000 0.0000 O 0 0 0 0 0 0 -1.6600 -0.7200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 7 11 1 0 8 9 1 0 8 14 2 0 9 10 1 0 9 13 1 0 10 11 1 0 10 12 2 0 M END > (2419) R461601 > (2419) C10H10N2O2S > (2419) 222.267684936523 > (2419) > (2419) 31 > (2419) C > (2419) 4 > (2419) MyriaScreenII > (2419) http://myriascreen.com/ > (2419) c1cn(\c(cc1)=C1/C(N(C(O1)=S)C)=O)C > (2419) 3-methyl-5-(1-methyl(2-hydropyridylidene))-2-thioxo-1,3-oxazolidin-4-one > (2419) 4 > (2419) 4 > (2419) 0 > (2419) -2.99991202354431 > (2419) 6.69414922595024E-02 > (2419) 2 > (2419) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.4800 0.0000 S 0 0 0 0 0 0 -2.0900 0.9700 0.0000 C 0 0 0 0 0 0 -2.0900 1.9300 0.0000 C 0 0 0 0 0 0 -0.4200 1.9300 0.0000 N 0 0 0 0 0 0 -0.4200 0.9700 0.0000 C 0 0 0 0 0 0 0.4100 0.4800 0.0000 N 0 0 0 0 0 0 0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 -1.9300 0.0000 C 0 0 0 0 0 0 0.4100 -2.4200 0.0000 C 0 0 0 0 0 0 1.2500 -1.9300 0.0000 C 0 0 0 0 0 0 1.2500 -0.9700 0.0000 C 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 2.0900 0.4800 0.0000 C 0 0 0 0 0 0 2.9300 0.9600 0.0000 C 0 0 0 0 0 0 2.9300 1.9300 0.0000 C 0 0 0 0 0 0 2.0900 2.4100 0.0000 C 0 0 0 0 0 0 1.2500 1.9300 0.0000 C 0 0 0 0 0 0 -2.9300 2.4200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 3 19 2 0 4 5 2 0 5 6 1 0 6 7 1 0 6 13 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (2420) R461776 > (2420) C15H12N2OS > (2420) 268.339172363281 > (2420) > (2420) 31 > (2420) D > (2420) 4 > (2420) MyriaScreenII > (2420) http://myriascreen.com/ > (2420) S1CC(N=C1N(c1ccccc1)c1ccccc1)=O > (2420) 2-(diphenylamino)-1,3-thiazolin-4-one > (2420) 3 > (2420) 4 > (2420) 0 > (2420) -4.67556571960449 > (2420) 4.70924091339111 > (2420) 1 > (2420) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.2500 1.2000 0.0000 C 0 0 0 0 0 0 -1.2500 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 S 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.2000 0.0000 N 0 0 0 0 0 0 1.2500 1.6800 0.0000 C 0 0 0 0 0 0 1.2500 2.6400 0.0000 C 0 0 0 0 0 0 1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 2.0800 0.2400 0.0000 C 0 0 0 0 0 0 2.9100 -0.2400 0.0000 N 0 0 0 0 0 0 1.2500 -1.2000 0.0000 C 0 0 0 0 0 0 0.4200 -1.6800 0.0000 N 0 0 0 0 0 0 -2.0800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9100 0.2400 0.0000 C 0 0 0 0 0 0 -2.9100 1.2000 0.0000 C 0 0 0 0 0 0 -2.0800 1.6800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 1 0 8 9 1 0 8 11 1 0 9 10 3 0 11 12 3 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (2421) R461792 > (2421) C12H9N3S > (2421) 227.289672851563 > (2421) > (2421) 31 > (2421) E > (2421) 4 > (2421) MyriaScreenII > (2421) http://myriascreen.com/ > (2421) c12c(s\c(n2CC)=C(\C#N)C#N)cccc1 > (2421) (3-ethyl-3-hydrobenzothiazol-2-ylidene)methane-1,1-dicarbonitrile > (2421) 3 > (2421) 4 > (2421) 1 > (2421) -3.56417798995972 > (2421) 1.78050434589386 > (2421) 0 > (2421) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 O 0 0 0 0 0 0 2.1700 2.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 F 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 Cl 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 10 2 0 11 12 2 0 11 17 1 0 12 13 1 0 12 16 1 0 13 14 2 0 13 15 1 0 M END > (2422) R462497 > (2422) C10H5ClFNO4 > (2422) 257.605133056641 > (2422) > (2422) 31 > (2422) F > (2422) 4 > (2422) MyriaScreenII > (2422) http://myriascreen.com/ > (2422) c12c([nH]cc(c1=O)C(O)=O)c(c(c(c2)F)Cl)O > (2422) 7-chloro-6-fluoro-8-hydroxy-4-oxohydroquinoline-3-carboxylic acid > (2422) 5 > (2422) 4 > (2422) 3 > (2422) -2.50767207145691 > (2422) -5.91278709471226E-02 > (2422) 4 > (2422) 3 $$$$ 12131116032D http://www.chemnavigator.com 40 44 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 N 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 N 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 5.2000 1.0000 0.0000 C 0 0 0 0 0 0 6.0600 0.5000 0.0000 C 0 0 0 0 0 0 6.9300 1.0000 0.0000 C 0 0 0 0 0 0 6.9300 2.0000 0.0000 C 0 0 0 0 0 0 6.0600 2.5000 0.0000 C 0 0 0 0 0 0 5.2000 2.0000 0.0000 C 0 0 0 0 0 0 7.7900 2.5000 0.0000 N 0 0 0 0 0 0 8.6600 2.0000 0.0000 O 0 0 0 0 0 0 7.7900 3.5000 0.0000 O 0 0 0 0 0 0 1.7300 -2.0000 0.0000 O 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 N 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 N 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -5.2000 -1.0000 0.0000 C 0 0 0 0 0 0 -6.0600 -0.5000 0.0000 C 0 0 0 0 0 0 -6.9300 -1.0000 0.0000 C 0 0 0 0 0 0 -6.9300 -2.0000 0.0000 C 0 0 0 0 0 0 -6.0600 -2.5000 0.0000 C 0 0 0 0 0 0 -5.2000 -2.0000 0.0000 C 0 0 0 0 0 0 -7.7900 -2.5000 0.0000 N 0 0 0 0 0 0 -8.6600 -2.0000 0.0000 O 0 0 0 0 0 0 -7.7900 -3.5000 0.0000 O 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 23 2 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 20 22 2 0 24 25 1 0 24 40 2 0 25 26 1 0 25 30 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 31 1 0 29 30 1 0 31 32 2 0 31 36 1 0 32 33 1 0 33 34 2 0 34 35 1 0 34 37 1 0 35 36 2 0 37 38 2 0 37 39 1 0 M CHG 4 20 1 21 -1 37 1 39 -1 M END > (2423) R463973 > (2423) C28H28N6O6 > (2423) 544.567138671875 > (2423) > (2423) 31 > (2423) G > (2423) 4 > (2423) MyriaScreenII > (2423) http://myriascreen.com/ > (2423) c1(ccc(cc1)C(N1CCN(CC1)c1ccc(cc1)[N+]([O-])=O)=O)C(N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-])=O > (2423) 4-(4-nitrophenyl)piperazinyl 4-{[4-(4-nitrophenyl)piperazinyl]carbonyl}phenyl ketone > (2423) 12 > (2423) 3 > (2423) 0 > (2423) -5.75621795654297 > (2423) 4.10614490509033 > (2423) 6 > (2423) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -2.7600 0.0000 0.0000 S 0 0 0 0 0 0 -3.5900 0.4800 0.0000 C 0 0 0 0 0 0 -3.5900 1.4400 0.0000 C 0 0 0 0 0 0 -1.9400 1.4400 0.0000 N 0 0 0 0 0 0 -1.9400 0.4800 0.0000 C 0 0 0 0 0 0 -1.1100 0.0000 0.0000 N 0 0 0 0 0 0 -0.2700 0.4800 0.0000 S 0 0 0 0 0 0 -0.2700 1.4400 0.0000 O 0 0 0 0 0 0 -0.2700 -0.4800 0.0000 O 0 0 0 0 0 0 0.5600 0.0000 0.0000 C 0 0 0 0 0 0 0.5600 -0.9600 0.0000 C 0 0 0 0 0 0 1.3900 -1.4400 0.0000 C 0 0 0 0 0 0 2.2200 -0.9600 0.0000 C 0 0 0 0 0 0 2.2200 0.0000 0.0000 C 0 0 0 0 0 0 1.3900 0.4800 0.0000 C 0 0 0 0 0 0 3.0500 -1.4400 0.0000 N 0 0 0 0 0 0 3.5900 0.2700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (2424) R464481 > (2424) C9H11N3O3S2 > (2424) 273.336761474609 > (2424) > (2424) 31 > (2424) H > (2424) 4 > (2424) MyriaScreenII > (2424) http://myriascreen.com/ > (2424) s1ccnc1NS(=O)(=O)c1ccc(cc1)N.O > (2424) [(4-aminophenyl)sulfonyl]-1,3-thiazol-2-ylamine, hydrate > (2424) 6 > (2424) 4 > (2424) 0 > (2424) -2.63037109375 > (2424) -0.538554966449738 > (2424) 3 > (2424) 5 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 N 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 O 0 0 0 0 0 0 2.6000 -1.0000 0.0000 O 0 0 0 0 0 0 0.0000 1.5000 0.0000 O 0 0 0 0 0 0 -1.7300 1.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 3 4 2 0 3 15 1 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 8 14 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 M END > (2425) R464856 > (2425) C12H15NO3 > (2425) 221.256042480469 > (2425) > (2425) 31 > (2425) A > (2425) 5 > (2425) MyriaScreenII > (2425) http://myriascreen.com/ > (2425) c1(cc(c(c(c1)C)C(NCC(O)=O)=O)C)C > (2425) 2-[(2,4,6-trimethylphenyl)carbonylamino]acetic acid > (2425) 4 > (2425) 4 > (2425) 3 > (2425) -3.39217305183411 > (2425) 2.14156866073608 > (2425) 3 > (2425) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 -0.8400 0.2400 0.0000 N 0 0 0 0 0 0 -0.8400 1.2200 0.0000 C 0 0 0 0 0 0 0.8500 1.2200 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 1.6900 0.7200 0.0000 C 0 0 0 0 0 0 1.6900 1.7000 0.0000 C 0 0 0 0 0 0 2.5400 2.1800 0.0000 C 0 0 0 0 0 0 3.3800 1.6800 0.0000 C 0 0 0 0 0 0 3.3700 0.7100 0.0000 C 0 0 0 0 0 0 2.5200 0.2300 0.0000 C 0 0 0 0 0 0 -1.6800 1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 2.6800 0.0000 C 0 0 0 0 0 0 -2.5200 3.1600 0.0000 C 0 0 0 0 0 0 -3.3700 2.6800 0.0000 C 0 0 0 0 0 0 -3.3700 1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.8500 -1.7000 0.0000 C 0 0 0 0 0 0 0.8500 -2.6700 0.0000 C 0 0 0 0 0 0 0.0100 -3.1600 0.0000 C 0 0 0 0 0 0 -0.8300 -2.6800 0.0000 C 0 0 0 0 0 0 -0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 1 0 3 4 2 0 3 12 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (2426) R465186 > (2426) C21H18N2 > (2426) 298.387390136719 > (2426) > (2426) 31 > (2426) B > (2426) 5 > (2426) MyriaScreenII > (2426) http://myriascreen.com/ > (2426) N1(NC(=CC1c1ccccc1)c1ccccc1)c1ccccc1 > (2426) 1,3,5-triphenyl-3-pyrazoline > (2426) 2 > (2426) 3 > (2426) 0 > (2426) -5.52878332138062 > (2426) 7.04013299942017 > (2426) 0 > (2426) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 N 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 O 0 0 0 0 0 0 2.6000 -1.0000 0.0000 O 0 0 0 0 0 0 0.0000 1.5000 0.0000 O 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 13 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 M END > (2427) R465267 > (2427) C9H9NO4 > (2427) 195.1748046875 > (2427) > (2427) 31 > (2427) C > (2427) 5 > (2427) MyriaScreenII > (2427) http://myriascreen.com/ > (2427) c1c(ccc(c1)C(NCC(O)=O)=O)O > (2427) 2-[(4-hydroxyphenyl)carbonylamino]acetic acid > (2427) 5 > (2427) 4 > (2427) 4 > (2427) -2.37694668769836 > (2427) -4.89336363971233E-02 > (2427) 4 > (2427) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 21 0 0 0 0 0 0 0 0999 V2000 -5.6300 -0.2500 0.0000 C 0 0 0 0 0 0 -5.6300 -1.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 N 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 N 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 5.6300 0.2500 0.0000 C 0 0 0 0 0 0 5.6300 1.2500 0.0000 C 0 0 0 0 0 0 4.7600 1.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 -0.3600 -1.4700 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (2428) R465313 > (2428) C18H19ClN2 > (2428) 298.815032958984 > (2428) > (2428) 31 > (2428) D > (2428) 5 > (2428) MyriaScreenII > (2428) http://myriascreen.com/ > (2428) c1cccc(c1)N\C=C\C=C/C=C c1ccccc1.Cl > (2428) [(1E,3E,5E)-6-(phenylamino)hexa-1,3,5-trienyl]phenylamine, chloride > (2428) 2 > (2428) 4 > (2428) 2 > (2428) -4.89832878112793 > (2428) 5.22638750076294 > (2428) 0 > (2428) 2 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 -0.9600 0.7500 0.0000 C 0 0 0 0 0 0 -1.6700 0.0400 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 C 0 0 0 0 0 0 -0.9600 -1.6700 0.0000 C 0 0 0 0 0 0 0.0400 -1.6700 0.0000 C 0 0 0 0 0 0 0.7500 -0.9600 0.0000 N 0 0 0 0 0 0 0.7500 0.0400 0.0000 C 0 0 0 0 0 0 0.0400 0.7500 0.0000 N 0 0 0 0 0 0 1.6700 0.4200 0.0000 O 0 0 0 0 0 0 -1.3400 1.6700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 10 2 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 M END > (2429) R465585 > (2429) C6H8N2O2 > (2429) 140.141799926758 > (2429) > (2429) 31 > (2429) E > (2429) 5 > (2429) MyriaScreenII > (2429) http://myriascreen.com/ > (2429) C1(C=CCCNC(N1)=O)=O > (2429) 1H,3H,4H,5H-1,3-diazocine-2,8-dione > (2429) 4 > (2429) 4 > (2429) 0 > (2429) -2.30269289016724 > (2429) -0.369708508253098 > (2429) 2 > (2429) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 32 0 0 1 0 0 0 0 0999 V2000 -1.6300 1.6800 0.0000 C 0 0 1 0 0 0 -1.3100 2.2400 0.0000 H 0 0 0 0 0 0 -2.1200 0.8400 0.0000 C 0 0 2 0 0 0 -2.4400 0.2800 0.0000 H 0 0 0 0 0 0 -1.6300 0.0000 0.0000 C 0 0 1 0 0 0 -1.3100 -0.5600 0.0000 H 0 0 0 0 0 0 -0.6600 0.0000 0.0000 C 0 0 2 0 0 0 -0.0100 0.0000 0.0000 H 0 0 0 0 0 0 -0.1800 0.8400 0.0000 C 0 0 2 0 0 0 0.1500 1.4000 0.0000 H 0 0 0 0 0 0 -0.6600 1.6800 0.0000 O 0 0 0 0 0 0 0.7900 0.8400 0.0000 O 0 0 0 0 0 0 1.2800 0.0000 0.0000 C 0 0 1 0 0 0 0.7900 -0.8400 0.0000 O 0 0 0 0 0 0 1.2800 -1.6800 0.0000 C 0 0 2 0 0 0 1.6000 -2.2400 0.0000 H 0 0 0 0 0 0 2.2500 -1.6800 0.0000 C 0 0 1 0 0 0 2.9000 -1.6800 0.0000 H 0 0 0 0 0 0 2.2500 0.0000 0.0000 C 0 0 2 0 0 0 2.9000 0.0000 0.0000 H 0 0 0 0 0 0 3.0900 0.4900 0.0000 O 0 0 0 0 0 0 3.0900 -2.1700 0.0000 O 0 0 0 0 0 0 0.7900 -2.5200 0.0000 C 0 0 0 0 0 0 -0.1800 -2.5200 0.0000 O 0 0 0 0 0 0 1.7600 0.8400 0.0000 C 0 0 0 0 0 0 1.2800 1.6800 0.0000 O 0 0 0 0 0 0 -0.1800 -0.8400 0.0000 O 0 0 0 0 0 0 -2.1200 -0.8400 0.0000 O 0 0 0 0 0 0 -3.0900 0.8400 0.0000 O 0 0 0 0 0 0 -2.1200 2.5200 0.0000 C 0 0 0 0 0 0 -3.0900 2.5200 0.0000 O 0 0 0 0 0 0 1 2 1 6 1 3 1 0 1 11 1 0 1 30 1 0 3 4 1 1 3 5 1 0 3 29 1 0 5 6 1 6 5 7 1 0 5 28 1 0 7 8 1 1 7 9 1 0 7 27 1 0 9 10 1 1 9 11 1 0 9 12 1 0 13 12 1 6 13 14 1 0 13 19 1 0 13 25 1 0 15 14 1 0 15 16 1 1 15 17 1 0 15 23 1 0 17 18 1 6 17 19 1 0 17 22 1 0 19 20 1 1 19 21 1 0 23 24 1 0 25 26 1 0 30 31 1 0 M END > (2430) R465593 > (2430) C12H22O11 > (2430) 342.300079345703 > (2430) > (2430) 31 > (2430) F > (2430) 5 > (2430) MyriaScreenII > (2430) http://myriascreen.com/ > (2430) O1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O[C@]1(O[C@H]([C@@H]([C@H]1O)O)CO)CO)O)O)O)CO > (2430) 6-[(5S,2R,3R,4R)-2,5-bis(hydroxymethyl)-3,4-dihydroxyoxolan-2-yloxy](3S,4S,2R, 5R,6R)-2-(hydroxymethyl)-2H-3,4,5,6-tetrahydropyran-3,4,5-triol > (2430) 11 > (2430) 2 > (2430) 3 > (2430) -0.58462917804718 > (2430) -7.53233766555786 > (2430) 11 > (2430) 8 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 N 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (2431) R465917 > (2431) C17H13N > (2431) 231.296966552734 > (2431) > (2431) 31 > (2431) G > (2431) 5 > (2431) MyriaScreenII > (2431) http://myriascreen.com/ > (2431) c1ccc2c(c1)cccc2/N=C/c1ccccc1 > (2431) (1Z)-1-naphthyl-2-phenyl-1-azaethene > (2431) 1 > (2431) 4 > (2431) 0 > (2431) -4.85090446472168 > (2431) 5.39665603637695 > (2431) 0 > (2431) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 34 0 0 0 0 0 0 0 0999 V2000 -2.4900 -0.7200 0.0000 C 0 0 0 0 0 0 -2.4900 -1.6800 0.0000 C 0 0 0 0 0 0 -1.6600 -2.1600 0.0000 C 0 0 0 0 0 0 -0.8300 -1.6800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.7200 0.0000 C 0 0 0 0 0 0 -1.6600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6600 0.7200 0.0000 C 0 0 0 0 0 0 -0.8300 1.2000 0.0000 C 0 0 0 0 0 0 0.0000 0.7200 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -0.7200 0.0000 C 0 0 0 0 0 0 1.6600 -0.2400 0.0000 C 0 0 0 0 0 0 1.6600 0.7200 0.0000 C 0 0 0 0 0 0 2.4900 1.2000 0.0000 C 0 0 0 0 0 0 2.4900 2.1600 0.0000 C 0 0 0 0 0 0 3.3200 0.7200 0.0000 C 0 0 0 0 0 0 3.3200 -0.2400 0.0000 O 0 0 0 0 0 0 3.3200 1.6800 0.0000 O 0 0 0 0 0 0 4.1500 2.1600 0.0000 C 0 0 0 0 0 0 4.9800 1.6800 0.0000 C 0 0 0 0 0 0 4.9800 0.7200 0.0000 C 0 0 0 0 0 0 4.1500 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.6800 0.0000 C 0 0 0 0 0 0 -3.3200 -2.1600 0.0000 C 0 0 0 0 0 0 -4.1500 -1.6800 0.0000 C 0 0 0 0 0 0 -4.1500 -0.7200 0.0000 C 0 0 0 0 0 0 -3.3200 -0.2400 0.0000 C 0 0 0 0 0 0 -4.9800 -2.1600 0.0000 O 0 0 0 0 0 0 -2.4900 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 27 1 0 1 29 1 0 2 3 2 0 2 24 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 13 1 0 9 23 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 16 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 24 25 1 0 25 26 1 0 25 28 1 0 26 27 1 0 M END > (2432) R466549 > (2432) C26H40O3 > (2432) 400.601806640625 > (2432) > (2432) 31 > (2432) H > (2432) 5 > (2432) MyriaScreenII > (2432) http://myriascreen.com/ > (2432) C=12C(C3C(CC1)C1C(CC3)(C3C(C1)OC1(C3C)OCCCC1)C)(CCC(C2)O)C > (2432) 13,15,19-trimethyl-11-oxaspiro[2H-3,4,5,6-tetrahydropyran-2,6'-pentacyclo[10.8 .0.0<2,9>.0<4,8>.0<13,18>]icosane]-24-en-22-ol > (2432) 3 > (2432) 3 > (2432) 1 > (2432) -6.30113506317139 > (2432) 7.89176559448242 > (2432) 3 > (2432) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 30 0 0 0 0 0 0 0 0999 V2000 -0.4400 -4.7800 0.0000 C 0 0 0 0 0 0 0.4300 -4.2800 0.0000 C 0 0 0 0 0 0 0.4400 -3.2700 0.0000 C 0 0 0 0 0 0 -0.4400 -2.7700 0.0000 C 0 0 0 0 0 0 -1.3100 -3.2700 0.0000 C 0 0 0 0 0 0 -1.3100 -4.2800 0.0000 C 0 0 0 0 0 0 -2.1800 -4.7800 0.0000 Cl 0 0 0 0 0 0 -0.4400 -1.7600 0.0000 C 0 0 0 0 0 0 -1.3100 -1.2600 0.0000 N 0 0 0 0 0 0 -1.3100 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4400 0.2500 0.0000 N 0 0 0 0 0 0 0.4400 -0.2500 0.0000 C 0 0 0 0 0 0 0.4400 -1.2600 0.0000 N 0 0 0 0 0 0 1.3100 0.2500 0.0000 N 0 0 0 0 0 0 2.1800 -0.2500 0.0000 C 0 0 0 0 0 0 2.1800 0.7600 0.0000 C 0 0 0 0 0 0 3.0500 1.2600 0.0000 C 0 0 0 0 0 0 3.9200 0.7600 0.0000 C 0 0 0 0 0 0 3.9200 -0.2500 0.0000 C 0 0 0 0 0 0 3.4200 -1.1200 0.0000 C 0 0 0 0 0 0 2.6500 -0.8600 0.0000 C 0 0 0 0 0 0 1.6800 -1.1200 0.0000 C 0 0 0 0 0 0 2.6500 0.1400 0.0000 C 0 0 0 0 0 0 3.1500 -0.5100 0.0000 C 0 0 0 0 0 0 -2.1800 0.2500 0.0000 N 0 0 0 0 0 0 1.3100 -2.7700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 26 1 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 25 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 22 1 0 15 24 1 0 16 17 1 0 17 18 1 0 17 23 1 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 21 23 1 0 M END > (2433) R466905 > (2433) C19H22ClN5O > (2433) 371.869476318359 > (2433) > (2433) 31 > (2433) A > (2433) 6 > (2433) MyriaScreenII > (2433) http://myriascreen.com/ > (2433) c1cc(c(cc1Cl)c1nc(nc(n1)NC12CC3CC(CC(C1)C3)C2)N)O > (2433) 2-[6-(adamantanylamino)-4-amino(1,3,5-triazin-2-yl)]-4-chlorophenol > (2433) 6 > (2433) 4 > (2433) 2 > (2433) -4.79413652420044 > (2433) 4.55750560760498 > (2433) 1 > (2433) 4 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 0.8700 -0.2500 0.0000 O 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 1.7500 0.0000 C 0 0 0 0 0 0 -5.2000 1.2500 0.0000 C 0 0 0 0 0 0 -6.0600 1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 2.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 O 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 5.2000 -1.7500 0.0000 N 0 0 0 0 0 0 6.0600 -1.2500 0.0000 O 0 0 0 0 0 0 5.2000 -2.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 10 13 1 0 11 12 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 22 24 2 0 M CHG 2 22 1 23 -1 M END > (2434) R468010 > (2434) C18H20N2O4 > (2434) 328.367889404297 > (2434) > (2434) 31 > (2434) B > (2434) 6 > (2434) MyriaScreenII > (2434) http://myriascreen.com/ > (2434) O(C(Nc1ccc(cc1)C(CC)C)=O)Cc1ccc(cc1)[N+]([O-])=O > (2434) N-[4-(methylpropyl)phenyl][(4-nitrophenyl)methoxy]carboxamide > (2434) 6 > (2434) 4 > (2434) 3 > (2434) -5.05855178833008 > (2434) 5.43335962295532 > (2434) 4 > (2434) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 Cl 0 0 0 0 0 0 -0.4300 0.5000 0.0000 O 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 N 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 17 1 0 2 3 1 0 3 4 1 0 3 12 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (2435) R468258 > (2435) C12H10ClN3O > (2435) 247.683715820313 > (2435) > (2435) 31 > (2435) C > (2435) 6 > (2435) MyriaScreenII > (2435) http://myriascreen.com/ > (2435) c1(NC(Nc2ccc(cc2)Cl)=O)ccncc1 > (2435) [(4-chlorophenyl)amino]-N-(4-pyridyl)carboxamide > (2435) 4 > (2435) 4 > (2435) 0 > (2435) -3.74814128875732 > (2435) 2.76132202148438 > (2435) 1 > (2435) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.5000 0.0000 N 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 5.2000 0.5000 0.0000 Cl 0 0 0 0 0 0 0.8700 0.0000 0.0000 O 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.0000 0.0000 C 0 0 0 0 0 0 -5.2000 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 17 1 0 2 3 1 0 3 4 1 0 3 12 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 18 21 1 0 19 20 1 0 M END > (2436) R468657 > (2436) C17H19ClN2O > (2436) 302.803436279297 > (2436) > (2436) 31 > (2436) D > (2436) 6 > (2436) MyriaScreenII > (2436) http://myriascreen.com/ > (2436) c1(NC(Nc2ccc(cc2)Cl)=O)ccc(cc1)C(CC)C > (2436) [(4-chlorophenyl)amino]-N-[4-(methylpropyl)phenyl]carboxamide > (2436) 3 > (2436) 3 > (2436) 1 > (2436) -5.14185857772827 > (2436) 6.29241943359375 > (2436) 1 > (2436) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 13 0 0 0 0 0 0 0 0999 V2000 -1.2300 -0.5500 0.0000 S 0 0 0 0 0 0 -2.0500 -0.0800 0.0000 C 0 0 0 0 0 0 -2.0500 0.8700 0.0000 N 0 0 0 0 0 0 -0.4100 0.8700 0.0000 C 0 0 0 0 0 0 -0.4100 -0.0800 0.0000 C 0 0 0 0 0 0 0.4100 -0.5500 0.0000 C 0 0 0 0 0 0 1.2300 -0.0800 0.0000 C 0 0 0 0 0 0 2.0500 -0.5500 0.0000 C 0 0 0 0 0 0 2.8700 -0.0800 0.0000 C 0 0 0 0 0 0 0.4100 -1.5000 0.0000 C 0 0 0 0 0 0 0.4100 1.3400 0.0000 C 0 0 0 0 0 0 -2.7200 1.5400 0.0000 C 0 0 0 0 0 0 -2.8700 -0.5500 0.0000 N 0 0 0 0 0 0 -2.8700 -1.5400 0.0000 I 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 13 2 0 3 4 1 0 3 12 1 0 4 5 2 0 4 11 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 M END > (2437) R468800 > (2437) C10H19IN2S > (2437) 326.244812011719 > (2437) > (2437) 31 > (2437) E > (2437) 6 > (2437) MyriaScreenII > (2437) http://myriascreen.com/ > (2437) s1c(n(c(c1C(CCC)C)C)C)=N.I > (2437) 3,4-dimethyl-5-(methylbutyl)-1,3-thiazolin-2-imine, iodide > (2437) 2 > (2437) 4 > (2437) 3 > (2437) -4.54944944381714 > (2437) 4.81949901580811 > (2437) 0 > (2437) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -1.6300 2.5900 0.0000 C 0 0 0 0 0 0 -1.6300 1.6500 0.0000 C 0 0 0 0 0 0 -0.8200 1.1800 0.0000 N 0 0 0 0 0 0 0.0000 1.6500 0.0000 N 0 0 0 0 0 0 0.0000 2.5900 0.0000 N 0 0 0 0 0 0 -0.8200 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 S 0 0 0 0 0 0 0.8200 0.2400 0.0000 C 0 0 0 0 0 0 1.6300 -0.2400 0.0000 N 0 0 0 0 0 0 1.6300 -1.1800 0.0000 C 0 0 0 0 0 0 2.4500 -1.6500 0.0000 C 0 0 0 0 0 0 3.2700 -0.2400 0.0000 N 0 0 0 0 0 0 2.4500 0.2400 0.0000 N 0 0 0 0 0 0 2.4500 -2.5900 0.0000 C 0 0 0 0 0 0 1.6300 -3.0600 0.0000 C 0 0 0 0 0 0 0.8200 -2.5900 0.0000 C 0 0 0 0 0 0 0.8200 -1.6500 0.0000 C 0 0 0 0 0 0 -2.4500 1.1800 0.0000 C 0 0 0 0 0 0 -3.2700 1.6500 0.0000 C 0 0 0 0 0 0 -3.2700 2.5900 0.0000 C 0 0 0 0 0 0 -2.4500 3.0600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 2 0 10 17 1 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (2438) R468886 > (2438) C14H12N6S > (2438) 296.355712890625 > (2438) > (2438) 31 > (2438) F > (2438) 6 > (2438) MyriaScreenII > (2438) http://myriascreen.com/ > (2438) c12c(n(nn2)CSCn2c3c(cccc3)nn2)cccc1 > (2438) benzotriazolyl(benzotriazolylmethylthio)methane > (2438) 6 > (2438) 4 > (2438) 4 > (2438) -4.57503032684326 > (2438) 3.7864146232605 > (2438) 0 > (2438) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -0.8400 2.6700 0.0000 C 0 0 0 0 0 0 -0.8400 1.7000 0.0000 C 0 0 0 0 0 0 0.0000 1.2100 0.0000 N 0 0 0 0 0 0 0.8400 1.7000 0.0000 N 0 0 0 0 0 0 0.8400 2.6700 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 O 0 0 0 0 0 0 1.6800 -2.6700 0.0000 C 0 0 0 0 0 0 0.8400 -3.1500 0.0000 C 0 0 0 0 0 0 0.0000 -2.6700 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 2.6700 0.0000 C 0 0 0 0 0 0 -1.6800 3.1500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 17 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (2439) R468894 > (2439) C17H13N3O > (2439) 275.309844970703 > (2439) > (2439) 31 > (2439) G > (2439) 6 > (2439) MyriaScreenII > (2439) http://myriascreen.com/ > (2439) c12c(n(nn2)Cc2c3c(ccc2O)cccc3)cccc1 > (2439) 1-(benzotriazolylmethyl)naphthalen-2-ol > (2439) 4 > (2439) 4 > (2439) 3 > (2439) -4.67299270629883 > (2439) 4.61475229263306 > (2439) 1 > (2439) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5000 0.0000 N 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 N 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.5000 0.0000 N 0 0 0 0 0 0 2.1700 -1.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (2440) R469076 > (2440) C8H12N4 > (2440) 164.210235595703 > (2440) > (2440) 31 > (2440) H > (2440) 6 > (2440) MyriaScreenII > (2440) http://myriascreen.com/ > (2440) c12c(nc(nc1N)N)CCCC2 > (2440) 5,6,7,8-tetrahydroquinazoline-2,4-diamine > (2440) 4 > (2440) 4 > (2440) 0 > (2440) -2.87540936470032 > (2440) 1.06045794487 > (2440) 0 > (2440) 4 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.5300 0.3800 0.0000 C 0 0 0 0 0 0 -2.5100 -0.6100 0.0000 C 0 0 0 0 0 0 -3.3800 -1.1200 0.0000 C 0 0 0 0 0 0 -4.2500 -0.6200 0.0000 C 0 0 0 0 0 0 -4.2600 0.3800 0.0000 C 0 0 0 0 0 0 -3.3900 0.8900 0.0000 C 0 0 0 0 0 0 -1.6500 -1.1000 0.0000 O 0 0 0 0 0 0 -1.6400 -2.1000 0.0000 C 0 0 0 0 0 0 -0.7700 -2.6000 0.0000 C 0 0 0 0 0 0 -1.6600 0.8900 0.0000 N 0 0 0 0 0 0 -0.7900 1.3900 0.0000 C 0 0 0 0 0 0 0.0800 0.8900 0.0000 C 0 0 0 0 0 0 0.9400 1.3900 0.0000 O 0 0 0 0 0 0 1.8000 0.8900 0.0000 C 0 0 0 0 0 0 2.6800 1.3900 0.0000 C 0 0 0 0 0 0 2.7800 2.3900 0.0000 C 0 0 0 0 0 0 3.7600 2.6000 0.0000 C 0 0 0 0 0 0 4.2600 1.7200 0.0000 C 0 0 0 0 0 0 3.5900 0.9800 0.0000 S 0 0 0 0 0 0 1.8000 -0.1100 0.0000 O 0 0 0 0 0 0 -0.7900 2.3900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 21 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 20 2 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (2441) ST063478 > (2441) C15H15NO4S > (2441) 305.354431152344 > (2441) > (2441) 31 > (2441) A > (2441) 7 > (2441) MyriaScreenII > (2441) http://myriascreen.com/ > (2441) c1(c(cccc1)OCC)NC(COC(c1cccs1)=O)=O > (2441) [N-(2-ethoxyphenyl)carbamoyl]methyl thiophene-2-carboxylate > (2441) 5 > (2441) 4 > (2441) 6 > (2441) -4.11487007141113 > (2441) 2.97610425949097 > (2441) 4 > (2441) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.4300 0.0100 0.0000 C 0 0 0 0 0 0 -1.4500 -0.1500 0.0000 C 0 0 0 0 0 0 -0.8100 0.5800 0.0000 C 0 0 0 0 0 0 0.1400 0.1900 0.0000 C 0 0 0 0 0 0 0.0500 -0.7600 0.0000 O 0 0 0 0 0 0 -0.9200 -1.0100 0.0000 N 0 0 0 0 0 0 1.0100 0.7000 0.0000 C 0 0 0 0 0 0 1.8500 0.1900 0.0000 N 0 0 0 0 0 0 2.7000 0.7000 0.0000 C 0 0 0 0 0 0 3.5600 0.1900 0.0000 C 0 0 0 0 0 0 4.4000 0.7000 0.0000 C 0 0 0 0 0 0 1.0100 1.7200 0.0000 O 0 0 0 0 0 0 -2.7900 0.9200 0.0000 C 0 0 0 0 0 0 -3.7700 1.1000 0.0000 C 0 0 0 0 0 0 -4.4000 0.3500 0.0000 C 0 0 0 0 0 0 -4.0800 -0.5900 0.0000 C 0 0 0 0 0 0 -3.0900 -0.7600 0.0000 C 0 0 0 0 0 0 -2.7200 -1.7200 0.0000 Cl 0 0 0 0 0 0 -2.1200 1.7200 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 17 2 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 7 12 2 0 8 9 1 0 9 10 1 0 10 11 1 0 13 14 2 0 13 19 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 M END > (2442) ST063555 > (2442) C13H14ClFN2O2 > (2442) 284.717529296875 > (2442) > (2442) 31 > (2442) B > (2442) 7 > (2442) MyriaScreenII > (2442) http://myriascreen.com/ > (2442) c1(C=2CC(C(NCCC)=O)ON2)c(cccc1Cl)F > (2442) [3-(6-chloro-2-fluorophenyl)(4,5-dihydroisoxazol-5-yl)]-N-propylcarboxamide > (2442) 4 > (2442) 4 > (2442) 4 > (2442) -4.10402822494507 > (2442) 3.44407367706299 > (2442) 2 > (2442) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.8300 -0.7800 0.0000 C 0 0 0 0 0 0 -1.4400 0.1900 0.0000 C 0 0 0 0 0 0 -0.4400 0.3100 0.0000 N 0 0 0 0 0 0 -0.0600 1.2200 0.0000 C 0 0 0 0 0 0 0.9100 1.3500 0.0000 C 0 0 0 0 0 0 1.2900 2.2600 0.0000 C 0 0 0 0 0 0 2.2600 2.4000 0.0000 C 0 0 0 0 0 0 2.9000 1.6300 0.0000 C 0 0 0 0 0 0 2.5100 0.7100 0.0000 C 0 0 0 0 0 0 1.5500 0.5700 0.0000 C 0 0 0 0 0 0 -0.6800 1.9900 0.0000 C 0 0 0 0 0 0 -2.0600 1.0000 0.0000 O 0 0 0 0 0 0 -1.3100 -1.6300 0.0000 C 0 0 0 0 0 0 -2.0300 -2.4000 0.0000 C 0 0 0 0 0 0 -2.9000 -1.9700 0.0000 C 0 0 0 0 0 0 -2.8300 -0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 16 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 1 0 4 11 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (2443) ST063599 > (2443) C13H13NO2 > (2443) 215.251754760742 > (2443) > (2443) 31 > (2443) C > (2443) 7 > (2443) MyriaScreenII > (2443) http://myriascreen.com/ > (2443) c1(C(NC(c2ccccc2)C)=O)ccco1 > (2443) 2-furyl-N-(phenylethyl)carboxamide > (2443) 3 > (2443) 4 > (2443) 2 > (2443) -3.68796944618225 > (2443) 2.64802193641663 > (2443) 2 > (2443) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.0100 0.9900 0.0000 C 0 0 0 0 0 0 -0.8600 0.4900 0.0000 N 0 0 0 0 0 0 -0.8600 -0.5100 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.4900 0.0000 C 0 0 0 0 0 0 -3.4700 -0.9800 0.0000 C 0 0 0 0 0 0 -3.4700 -1.9900 0.0000 C 0 0 0 0 0 0 -2.6100 -2.4900 0.0000 C 0 0 0 0 0 0 -1.7400 -2.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.4700 0.0000 C 0 0 0 0 0 0 -1.7200 0.9900 0.0000 C 0 0 0 0 0 0 -1.7200 2.0000 0.0000 C 0 0 0 0 0 0 -0.8600 2.4900 0.0000 N 0 0 0 0 0 0 0.0100 2.0000 0.0000 C 0 0 0 0 0 0 0.8800 2.4900 0.0000 O 0 0 0 0 0 0 0.8800 0.4900 0.0000 C 0 0 0 0 0 0 1.7400 0.9900 0.0000 C 0 0 0 0 0 0 2.6000 0.5100 0.0000 O 0 0 0 0 0 0 3.4700 1.0100 0.0000 C 0 0 0 0 0 0 4.3300 0.5100 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 16 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 16 17 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 1 0 M END > (2444) ST063806 > (2444) C16H22N2O3 > (2444) 290.362365722656 > (2444) > (2444) 31 > (2444) D > (2444) 7 > (2444) MyriaScreenII > (2444) http://myriascreen.com/ > (2444) C1(C(N(Cc2cc(ccc2)C)CCN1)CC(OCC)=O)=O > (2444) ethyl 2-{1-[(3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetate > (2444) 5 > (2444) 4 > (2444) 6 > (2444) -4.05635213851929 > (2444) 2.54001975059509 > (2444) 3 > (2444) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8800 0.4900 0.0000 N 0 0 0 0 0 0 0.0000 0.9900 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 -0.8800 2.5000 0.0000 N 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.9900 0.0000 C 0 0 0 0 0 0 0.8600 2.5000 0.0000 O 0 0 0 0 0 0 0.8600 0.4900 0.0000 C 0 0 0 0 0 0 1.7200 0.9900 0.0000 C 0 0 0 0 0 0 1.7200 2.0000 0.0000 O 0 0 0 0 0 0 2.6000 0.5100 0.0000 O 0 0 0 0 0 0 2.6100 -0.4900 0.0000 C 0 0 0 0 0 0 3.4700 -0.9900 0.0000 C 0 0 0 0 0 0 -0.8800 -0.5100 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0100 0.0000 C 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8800 -2.5000 0.0000 F 0 0 0 0 0 0 -2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 -3.4700 -2.0000 0.0000 C 0 0 0 0 0 0 -3.4700 -0.9900 0.0000 C 0 0 0 0 0 0 -2.6000 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 14 1 0 2 3 1 0 2 8 1 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 15 16 1 0 15 21 2 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (2445) ST063812 > (2445) C15H19FN2O3 > (2445) 294.325958251953 > (2445) > (2445) 31 > (2445) E > (2445) 7 > (2445) MyriaScreenII > (2445) http://myriascreen.com/ > (2445) C1(C(N(Cc2c(F)cccc2)CCN1)CC(=O)OCC)=O > (2445) ethyl 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetate > (2445) 5 > (2445) 4 > (2445) 6 > (2445) -3.8325138092041 > (2445) 2.02907586097717 > (2445) 3 > (2445) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.7500 -1.3000 0.0000 C 0 0 0 0 0 0 -2.2500 -0.4400 0.0000 N 0 0 0 0 0 0 -3.2500 -0.4400 0.0000 C 0 0 0 0 0 0 -3.7500 -1.3000 0.0000 C 0 0 0 0 0 0 -3.2500 -2.1600 0.0000 C 0 0 0 0 0 0 -2.2500 -2.1600 0.0000 N 0 0 0 0 0 0 -3.7600 -3.0300 0.0000 C 0 0 0 0 0 0 -3.7600 0.4400 0.0000 C 0 0 0 0 0 0 -1.7400 0.4400 0.0000 C 0 0 0 0 0 0 -0.7400 0.4300 0.0000 C 0 0 0 0 0 0 -0.2400 1.3000 0.0000 N 0 0 0 0 0 0 0.7600 1.3000 0.0000 C 0 0 0 0 0 0 1.2600 2.1600 0.0000 C 0 0 0 0 0 0 2.2600 2.1600 0.0000 C 0 0 0 0 0 0 2.7600 1.3000 0.0000 C 0 0 0 0 0 0 2.2600 0.4400 0.0000 C 0 0 0 0 0 0 1.2600 0.4400 0.0000 C 0 0 0 0 0 0 3.7600 1.3000 0.0000 C 0 0 0 0 0 0 2.7700 3.0300 0.0000 C 0 0 0 0 0 0 -0.2400 -0.4300 0.0000 O 0 0 0 0 0 0 -0.7500 -1.3000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 2 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 9 10 1 0 10 11 1 0 10 20 2 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 14 19 1 0 15 16 2 0 15 18 1 0 16 17 1 0 M END > (2446) ST064321 > (2446) C16H19N3O2 > (2446) 285.345886230469 > (2446) > (2446) 31 > (2446) F > (2446) 7 > (2446) MyriaScreenII > (2446) http://myriascreen.com/ > (2446) c1(n(c(C)cc(n1)C)CC(Nc1cc(C)c(cc1)C)=O)=O > (2446) 2-(4,6-dimethyl-2-oxohydropyrimidinyl)-N-(3,4-dimethylphenyl)acetamide > (2446) 5 > (2446) 4 > (2446) 2 > (2446) -4.24807453155518 > (2446) 3.24183201789856 > (2446) 2 > (2446) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.5000 -0.8700 0.0000 C 0 0 0 0 0 0 -2.9900 -0.0100 0.0000 N 0 0 0 0 0 0 -4.0000 -0.0100 0.0000 C 0 0 0 0 0 0 -4.4900 -0.8700 0.0000 C 0 0 0 0 0 0 -4.0000 -1.7300 0.0000 C 0 0 0 0 0 0 -2.9900 -1.7300 0.0000 N 0 0 0 0 0 0 -4.5000 -2.6100 0.0000 C 0 0 0 0 0 0 -4.5000 0.8600 0.0000 C 0 0 0 0 0 0 -2.4800 0.8600 0.0000 C 0 0 0 0 0 0 -1.4800 0.8600 0.0000 C 0 0 0 0 0 0 -0.9800 1.7200 0.0000 N 0 0 0 0 0 0 0.0200 1.7200 0.0000 C 0 0 0 0 0 0 0.5200 0.8600 0.0000 C 0 0 0 0 0 0 1.5200 0.8600 0.0000 C 0 0 0 0 0 0 2.0200 1.7200 0.0000 C 0 0 0 0 0 0 1.5200 2.5900 0.0000 C 0 0 0 0 0 0 0.5200 2.5900 0.0000 C 0 0 0 0 0 0 3.0100 1.7300 0.0000 O 0 0 0 0 0 0 3.5100 2.6000 0.0000 C 0 0 0 0 0 0 4.5000 2.6100 0.0000 C 0 0 0 0 0 0 -0.9800 0.0000 0.0000 O 0 0 0 0 0 0 -1.5000 -0.8700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 2 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 9 10 1 0 10 11 1 0 10 21 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 19 20 1 0 M END > (2447) ST064328 > (2447) C16H19N3O3 > (2447) 301.345275878906 > (2447) > (2447) 31 > (2447) G > (2447) 7 > (2447) MyriaScreenII > (2447) http://myriascreen.com/ > (2447) c1(n(c(C)cc(n1)C)CC(Nc1ccc(cc1)OCC)=O)=O > (2447) 2-(4,6-dimethyl-2-oxohydropyrimidinyl)-N-(4-ethoxyphenyl)acetamide > (2447) 6 > (2447) 4 > (2447) 3 > (2447) -4.08821535110474 > (2447) 2.59286260604858 > (2447) 3 > (2447) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8500 0.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.7400 0.0000 N 0 0 0 0 0 0 -1.7400 -1.2300 0.0000 C 0 0 0 0 0 0 -2.5900 -0.7300 0.0000 C 0 0 0 0 0 0 -2.5800 0.2700 0.0000 C 0 0 0 0 0 0 -1.7100 0.7600 0.0000 N 0 0 0 0 0 0 -3.4600 0.7800 0.0000 C 0 0 0 0 0 0 -1.7500 -2.2400 0.0000 C 0 0 0 0 0 0 0.0100 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 N 0 0 0 0 0 0 1.7300 0.7500 0.0000 C 0 0 0 0 0 0 2.5900 0.2500 0.0000 C 0 0 0 0 0 0 2.5900 -0.7400 0.0000 C 0 0 0 0 0 0 3.4600 0.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 2.5900 2.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 O 0 0 0 0 0 0 0.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0.0200 0.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 2 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 9 10 1 0 9 20 1 0 10 11 1 0 10 19 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (2448) ST064333 > (2448) C16H19N3O2 > (2448) 285.345886230469 > (2448) > (2448) 31 > (2448) H > (2448) 7 > (2448) MyriaScreenII > (2448) http://myriascreen.com/ > (2448) c1(n(c(C)cc(n1)C)C(C(Nc1c(C)cccc1)=O)C)=O > (2448) 2-(4,6-dimethyl-2-oxohydropyrimidinyl)-N-(2-methylphenyl)propanamide > (2448) 5 > (2448) 4 > (2448) 2 > (2448) -4.37373876571655 > (2448) 3.67279529571533 > (2448) 2 > (2448) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -0.8500 0.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.7400 0.0000 N 0 0 0 0 0 0 -1.7400 -1.2300 0.0000 C 0 0 0 0 0 0 -2.5900 -0.7300 0.0000 C 0 0 0 0 0 0 -2.5800 0.2700 0.0000 C 0 0 0 0 0 0 -1.7100 0.7600 0.0000 N 0 0 0 0 0 0 -3.4600 0.7800 0.0000 C 0 0 0 0 0 0 -1.7500 -2.2400 0.0000 C 0 0 0 0 0 0 0.0100 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 N 0 0 0 0 0 0 1.7300 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.7500 0.0000 O 0 0 0 0 0 0 3.4600 -1.2400 0.0000 C 0 0 0 0 0 0 3.4600 -2.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 2.5900 2.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 O 0 0 0 0 0 0 0.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0.0200 0.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 2 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 21 2 0 11 12 1 0 12 13 2 0 12 20 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (2449) ST064335 > (2449) C17H21N3O3 > (2449) 315.372161865234 > (2449) > (2449) 31 > (2449) A > (2449) 8 > (2449) MyriaScreenII > (2449) http://myriascreen.com/ > (2449) c1(n(c(C)cc(n1)C)C(C(Nc1c(OCC)cccc1)=O)C)=O > (2449) 2-(4,6-dimethyl-2-oxohydropyrimidinyl)-N-(2-ethoxyphenyl)propanamide > (2449) 6 > (2449) 4 > (2449) 4 > (2449) -4.49103975296021 > (2449) 3.70450472831726 > (2449) 3 > (2449) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.6700 -0.0600 0.0000 N 0 0 0 0 0 0 -0.2000 -0.5600 0.0000 C 0 0 0 0 0 0 -1.0700 -0.0600 0.0000 C 0 0 0 0 0 0 -1.9300 -0.5700 0.0000 C 0 0 0 0 0 0 -1.9300 -1.5700 0.0000 C 0 0 0 0 0 0 -1.0700 -2.0700 0.0000 C 0 0 0 0 0 0 -0.2000 -1.5700 0.0000 C 0 0 0 0 0 0 -2.8000 -0.0600 0.0000 C 0 0 0 0 0 0 -2.8000 0.9400 0.0000 O 0 0 0 0 0 0 -3.6600 -0.5700 0.0000 O 0 0 0 0 0 0 1.5800 -0.4600 0.0000 C 0 0 0 0 0 0 2.2500 0.3000 0.0000 C 0 0 0 0 0 0 1.7500 1.1500 0.0000 C 0 0 0 0 0 0 0.7700 0.9400 0.0000 N 0 0 0 0 0 0 2.1400 2.0700 0.0000 C 0 0 0 0 0 0 3.2500 0.2100 0.0000 C 0 0 0 0 0 0 3.6600 -0.7000 0.0000 C 0 0 0 0 0 0 1.8000 -1.4300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 8 10 2 0 11 12 2 0 11 18 1 0 12 13 1 0 12 16 1 0 13 14 2 0 13 15 1 0 16 17 1 0 M END > (2450) ST064410 > (2450) C13H14N2O3 > (2450) 246.265838623047 > (2450) > (2450) 31 > (2450) B > (2450) 8 > (2450) MyriaScreenII > (2450) http://myriascreen.com/ > (2450) n1(c2cc(ccc2)C(O)=O)c(c(CC)c(n1)C)O > (2450) 3-(4-ethyl-5-hydroxy-3-methylpyrazolyl)benzoic acid > (2450) 5 > (2450) 4 > (2450) 4 > (2450) -3.87046647071838 > (2450) 3.4933774471283 > (2450) 3 > (2450) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.3900 0.2700 0.0000 C 0 0 0 0 0 0 -3.3500 -0.0400 0.0000 C 0 0 0 0 0 0 -3.5600 -1.0100 0.0000 C 0 0 0 0 0 0 -4.5000 -1.3200 0.0000 C 0 0 0 0 0 0 -5.2500 -0.6400 0.0000 C 0 0 0 0 0 0 -5.0400 0.3400 0.0000 C 0 0 0 0 0 0 -4.1000 0.6400 0.0000 C 0 0 0 0 0 0 -1.5900 -0.3200 0.0000 O 0 0 0 0 0 0 -0.7700 0.2700 0.0000 C 0 0 0 0 0 0 -1.0800 1.2200 0.0000 N 0 0 0 0 0 0 -2.0800 1.2200 0.0000 N 0 0 0 0 0 0 0.1800 -0.0500 0.0000 C 0 0 0 0 0 0 0.9300 0.6200 0.0000 N 0 0 0 0 0 0 1.8700 0.3000 0.0000 C 0 0 0 0 0 0 2.6200 0.9700 0.0000 C 0 0 0 0 0 0 3.5600 0.6500 0.0000 C 0 0 0 0 0 0 3.7600 -0.3200 0.0000 C 0 0 0 0 0 0 3.0100 -0.9900 0.0000 C 0 0 0 0 0 0 2.0700 -0.6700 0.0000 C 0 0 0 0 0 0 4.3000 1.3200 0.0000 O 0 0 0 0 0 0 5.2500 1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 11 2 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 2 0 20 21 1 0 M END > (2451) ST064487 > (2451) C16H15N3O2 > (2451) 281.314117431641 > (2451) > (2451) 31 > (2451) C > (2451) 8 > (2451) MyriaScreenII > (2451) http://myriascreen.com/ > (2451) c1(c2ccccc2)oc(CNc2cc(ccc2)OC)nn1 > (2451) (3-methoxyphenyl)[(5-phenyl(1,3,4-oxadiazol-2-yl))methyl]amine > (2451) 5 > (2451) 4 > (2451) 3 > (2451) -4.28267621994019 > (2451) 3.46074175834656 > (2451) 2 > (2451) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8800 0.9900 0.0000 C 0 0 0 0 0 0 -1.7000 1.5800 0.0000 S 0 0 0 0 0 0 -2.5100 0.9900 0.0000 C 0 0 0 0 0 0 -2.2100 0.0100 0.0000 N 0 0 0 0 0 0 -1.1900 0.0100 0.0000 N 0 0 0 0 0 0 -3.1900 1.2100 0.0000 C 0 0 0 0 0 0 -3.9500 0.5400 0.0000 O 0 0 0 0 0 0 -4.9100 0.8600 0.0000 C 0 0 0 0 0 0 -5.6700 0.2000 0.0000 C 0 0 0 0 0 0 0.0800 1.3000 0.0000 N 0 0 0 0 0 0 0.8400 0.6200 0.0000 C 0 0 0 0 0 0 1.7400 0.5900 0.0000 C 0 0 0 0 0 0 2.5300 1.2200 0.0000 C 0 0 0 0 0 0 3.4800 0.8400 0.0000 C 0 0 0 0 0 0 3.6300 -0.1600 0.0000 C 0 0 0 0 0 0 2.8300 -0.8000 0.0000 C 0 0 0 0 0 0 1.8900 -0.4100 0.0000 C 0 0 0 0 0 0 4.5700 -0.5400 0.0000 C 0 0 0 0 0 0 4.7200 -1.5800 0.0000 C 0 0 0 0 0 0 5.5900 0.1300 0.0000 C 0 0 0 0 0 0 5.6700 -1.0100 0.0000 C 0 0 0 0 0 0 0.9400 -0.0400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 10 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 22 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 18 20 1 0 18 21 1 0 M END > (2452) ST064504 > (2452) C16H21N3O2S > (2452) 319.427764892578 > (2452) > (2452) 31 > (2452) D > (2452) 8 > (2452) MyriaScreenII > (2452) http://myriascreen.com/ > (2452) c1(sc(COCC)nn1)NC(c1ccc(C(C)(C)C)cc1)=O > (2452) [4-(tert-butyl)phenyl]-N-[5-(ethoxymethyl)(1,3,4-thiadiazol-2-yl)]carboxamide > (2452) 5 > (2452) 4 > (2452) 3 > (2452) -4.33860969543457 > (2452) 3.07911825180054 > (2452) 2 > (2452) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 3.5600 -0.6200 0.0000 C 0 0 0 0 0 0 3.5700 -1.6200 0.0000 C 0 0 0 0 0 0 2.7000 -2.1200 0.0000 C 0 0 0 0 0 0 1.8400 -1.6300 0.0000 C 0 0 0 0 0 0 1.8400 -0.6300 0.0000 C 0 0 0 0 0 0 2.7000 -0.1300 0.0000 C 0 0 0 0 0 0 0.9800 -0.1300 0.0000 N 0 0 0 0 0 0 0.1000 -0.6300 0.0000 C 0 0 0 0 0 0 -0.7700 -0.1400 0.0000 C 0 0 0 0 0 0 -0.7700 0.8600 0.0000 C 0 0 0 0 0 0 -1.6300 1.3700 0.0000 C 0 0 0 0 0 0 -1.6400 2.3800 0.0000 C 0 0 0 0 0 0 -2.5100 2.8700 0.0000 C 0 0 0 0 0 0 -3.3700 2.3700 0.0000 C 0 0 0 0 0 0 -3.3700 1.3700 0.0000 C 0 0 0 0 0 0 -2.5000 0.8600 0.0000 C 0 0 0 0 0 0 -4.2400 2.8700 0.0000 O 0 0 0 0 0 0 -5.1000 2.3700 0.0000 C 0 0 0 0 0 0 0.1100 -1.6300 0.0000 O 0 0 0 0 0 0 4.5200 -1.9300 0.0000 C 0 0 0 0 0 0 5.1000 -1.1100 0.0000 O 0 0 0 0 0 0 4.5100 -0.3100 0.0000 C 0 0 0 0 0 0 4.8300 -2.8700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 22 1 0 2 3 2 0 2 20 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 19 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 20 21 1 0 20 23 2 0 21 22 1 0 M END > (2453) ST064566 > (2453) C18H17NO4 > (2453) 311.337310791016 > (2453) > (2453) 31 > (2453) E > (2453) 8 > (2453) MyriaScreenII > (2453) http://myriascreen.com/ > (2453) c12c(ccc(c1)NC(CCc1ccc(OC)cc1)=O)C(=O)OC2 > (2453) 3-(4-methoxyphenyl)-N-(1-oxo(3-hydroisobenzofuran-5-yl))propanamide > (2453) 5 > (2453) 4 > (2453) 2 > (2453) -4.46866416931152 > (2453) 3.88492465019226 > (2453) 4 > (2453) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 1.3200 -0.1400 0.0000 C 0 0 0 0 0 0 0.3500 0.1400 0.0000 C 0 0 0 0 0 0 -0.3600 -0.5700 0.0000 O 0 0 0 0 0 0 -1.3100 -0.3100 0.0000 C 0 0 0 0 0 0 -1.5700 0.6400 0.0000 C 0 0 0 0 0 0 -2.5400 0.9000 0.0000 O 0 0 0 0 0 0 -0.8700 1.3500 0.0000 O 0 0 0 0 0 0 -2.0200 -1.0200 0.0000 C 0 0 0 0 0 0 0.0900 1.1000 0.0000 C 0 0 0 0 0 0 0.8000 1.8100 0.0000 C 0 0 0 0 0 0 1.7700 1.5400 0.0000 C 0 0 0 0 0 0 2.0200 0.5900 0.0000 C 0 0 0 0 0 0 1.5800 -1.1000 0.0000 C 0 0 0 0 0 0 2.5400 -1.3700 0.0000 C 0 0 0 0 0 0 0.8700 -1.8100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 1 0 2 9 2 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 1 0 13 15 1 0 M END > (2454) ST064603 > (2454) C12H16O3 > (2454) 208.257232666016 > (2454) > (2454) 31 > (2454) F > (2454) 8 > (2454) MyriaScreenII > (2454) http://myriascreen.com/ > (2454) c1(c(OC(C(O)=O)C)cccc1)C(C)C > (2454) 2-[2-(methylethyl)phenoxy]propanoic acid > (2454) 3 > (2454) 4 > (2454) 5 > (2454) -3.78470659255981 > (2454) 3.38380694389343 > (2454) 3 > (2454) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1700 -1.7600 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3100 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7600 0.0000 C 0 0 0 0 0 0 -1.3100 -2.2600 0.0000 C 0 0 0 0 0 0 0.4400 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7600 0.0000 N 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 3.8900 -0.2400 0.0000 C 0 0 0 0 0 0 3.8800 0.7500 0.0000 C 0 0 0 0 0 0 3.0100 1.2500 0.0000 C 0 0 0 0 0 0 2.1500 0.7400 0.0000 C 0 0 0 0 0 0 3.0000 2.2500 0.0000 C 0 0 0 0 0 0 4.7500 1.2600 0.0000 O 0 0 0 0 0 0 4.7400 2.2600 0.0000 C 0 0 0 0 0 0 4.7600 -0.7300 0.0000 C 0 0 0 0 0 0 0.4400 0.7500 0.0000 O 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 N 0 0 0 0 0 0 -3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.7600 0.0000 C 0 0 0 0 0 0 -3.0300 -2.2600 0.0000 O 0 0 0 0 0 0 -4.7600 -0.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 19 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 18 1 0 12 13 1 0 12 16 1 0 13 14 2 0 13 15 1 0 16 17 1 0 20 21 1 0 21 22 1 0 21 24 2 0 22 23 1 0 M END > (2455) ST064633 > (2455) C18H18N2O4 > (2455) 326.351989746094 > (2455) > (2455) 31 > (2455) G > (2455) 8 > (2455) MyriaScreenII > (2455) http://myriascreen.com/ > (2455) c12c(cc(C(Nc3cc(c(OC)c(c3)C)C)=O)cc1)NC(=O)CO2 > (2455) N-(4-methoxy-3,5-dimethylphenyl)(3-oxo(2H,4H-benzo[3,4-e]1,4-oxazin-6-yl))carb oxamide > (2455) 6 > (2455) 4 > (2455) 1 > (2455) -4.00945329666138 > (2455) 2.48232483863831 > (2455) 4 > (2455) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.6000 -0.9300 0.0000 C 0 0 0 0 0 0 -1.6000 0.0700 0.0000 C 0 0 0 0 0 0 -0.7300 0.5700 0.0000 C 0 0 0 0 0 0 0.1400 0.0700 0.0000 C 0 0 0 0 0 0 0.1400 -0.9300 0.0000 C 0 0 0 0 0 0 -0.7300 -1.4400 0.0000 N 0 0 0 0 0 0 1.0100 -1.4400 0.0000 C 0 0 0 0 0 0 1.7900 -0.9500 0.0000 N 0 0 0 0 0 0 2.7500 -1.2600 0.0000 C 0 0 0 0 0 0 3.3400 -0.4400 0.0000 C 0 0 0 0 0 0 2.7500 0.3700 0.0000 C 0 0 0 0 0 0 1.7900 0.0600 0.0000 N 0 0 0 0 0 0 3.0700 1.4000 0.0000 C 0 0 0 0 0 0 3.1200 -2.0800 0.0000 C 0 0 0 0 0 0 -0.7300 1.5700 0.0000 C 0 0 0 0 0 0 -1.6000 2.0800 0.0000 O 0 0 0 0 0 0 0.1400 2.0800 0.0000 O 0 0 0 0 0 0 -2.4700 0.5700 0.0000 C 0 0 0 0 0 0 -3.3400 0.0700 0.0000 C 0 0 0 0 0 0 -3.3400 -0.9300 0.0000 C 0 0 0 0 0 0 -2.4700 -1.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 21 1 0 2 3 2 0 2 18 1 0 3 4 1 0 3 15 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 13 1 0 15 16 1 0 15 17 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (2456) ST064638 > (2456) C16H15N3O2 > (2456) 281.314117431641 > (2456) > (2456) 31 > (2456) H > (2456) 8 > (2456) MyriaScreenII > (2456) http://myriascreen.com/ > (2456) c12c(c(cc(n1)Cn1c(cc(n1)C)C)C(O)=O)cccc2 > (2456) 2-[(3,5-dimethylpyrazolyl)methyl]quinoline-4-carboxylic acid > (2456) 5 > (2456) 4 > (2456) 4 > (2456) -4.46324253082275 > (2456) 4.21800851821899 > (2456) 2 > (2456) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 2.9500 0.0000 0.0000 C 0 0 0 0 0 0 3.9500 0.0000 0.0000 C 0 0 0 0 0 0 4.4500 -0.8700 0.0000 C 0 0 0 0 0 0 3.9500 -1.7300 0.0000 C 0 0 0 0 0 0 2.9500 -1.7300 0.0000 C 0 0 0 0 0 0 2.4500 -0.8700 0.0000 C 0 0 0 0 0 0 5.4600 -0.8700 0.0000 F 0 0 0 0 0 0 4.4500 0.8600 0.0000 C 0 0 0 0 0 0 2.4500 0.8600 0.0000 N 0 0 0 0 0 0 1.4500 0.8600 0.0000 C 0 0 0 0 0 0 0.9500 0.0000 0.0000 C 0 0 0 0 0 0 -0.0500 0.0000 0.0000 C 0 0 0 0 0 0 -0.5500 -0.8800 0.0000 C 0 0 0 0 0 0 -1.5500 -0.8800 0.0000 C 0 0 0 0 0 0 -2.0500 -0.0200 0.0000 C 0 0 0 0 0 0 -3.0600 -0.0200 0.0000 C 0 0 0 0 0 0 -3.6500 0.7900 0.0000 N 0 0 0 0 0 0 -4.5900 0.4800 0.0000 C 0 0 0 0 0 0 -4.5900 -0.5200 0.0000 N 0 0 0 0 0 0 -3.6500 -0.8300 0.0000 C 0 0 0 0 0 0 -3.1400 -1.6900 0.0000 C 0 0 0 0 0 0 -5.4600 0.9900 0.0000 O 0 0 0 0 0 0 0.9500 1.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 2 0 2 8 1 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 9 10 1 0 10 11 1 0 10 23 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 20 1 0 17 18 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 1 0 M END > (2457) ST064775 > (2457) C17H24FN3O2 > (2457) 321.394989013672 > (2457) > (2457) 31 > (2457) A > (2457) 9 > (2457) MyriaScreenII > (2457) http://myriascreen.com/ > (2457) c1(c(c(ccc1)F)C)NC(CCCCCC1NC(=O)NC1C)=O > (2457) N-(3-fluoro-2-methylphenyl)-6-(5-methyl-2-oxoimidazolidin-4-yl)hexanamide > (2457) 5 > (2457) 4 > (2457) 6 > (2457) -4.53702211380005 > (2457) 4.44777870178223 > (2457) 2 > (2457) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.0500 -0.9900 0.0000 C 0 0 0 0 0 0 2.1700 -1.4900 0.0000 C 0 0 0 0 0 0 1.3000 -0.9900 0.0000 C 0 0 0 0 0 0 3.9100 0.5100 0.0000 O 0 0 0 0 0 0 3.9100 1.5100 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 N 0 0 0 0 0 0 -1.3000 0.4900 0.0000 C 0 0 0 0 0 0 -2.1700 -0.0100 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0500 -1.5100 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0200 0.0000 C 0 0 0 0 0 0 -3.9100 -0.0100 0.0000 C 0 0 0 0 0 0 -3.0500 0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (2458) ST064911 > (2458) C15H17NO > (2458) 227.306121826172 > (2458) > (2458) 31 > (2458) B > (2458) 9 > (2458) MyriaScreenII > (2458) http://myriascreen.com/ > (2458) c1(cc(ccc1)OC)CNCc1ccccc1 > (2458) [(3-methoxyphenyl)methyl]benzylamine > (2458) 2 > (2458) 4 > (2458) 4 > (2458) -4.04388093948364 > (2458) 3.24604797363281 > (2458) 1 > (2458) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 N 0 0 0 0 0 0 1.3000 1.0100 0.0000 C 0 0 0 0 0 0 2.1600 0.5200 0.0000 C 0 0 0 0 0 0 3.0200 1.0200 0.0000 C 0 0 0 0 0 0 3.8900 0.5200 0.0000 C 0 0 0 0 0 0 3.8900 -0.4800 0.0000 C 0 0 0 0 0 0 3.0300 -0.9700 0.0000 C 0 0 0 0 0 0 2.1600 -0.4800 0.0000 N 0 0 0 0 0 0 -0.4400 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0400 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -3.8900 -1.0000 0.0000 O 0 0 0 0 0 0 -3.8900 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 16 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 M END > (2459) ST064930 > (2459) C15H18N2O > (2459) 242.32080078125 > (2459) > (2459) 31 > (2459) C > (2459) 9 > (2459) MyriaScreenII > (2459) http://myriascreen.com/ > (2459) c1(C(NCc2ccccn2)C)ccc(OC)cc1 > (2459) [(4-methoxyphenyl)ethyl](2-pyridylmethyl)amine > (2459) 3 > (2459) 4 > (2459) 3 > (2459) -3.80616545677185 > (2459) 2.30002617835999 > (2459) 1 > (2459) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.4600 -1.9400 0.0000 N 0 0 0 0 0 0 -0.4000 -2.4400 0.0000 C 0 0 0 0 0 0 -1.2700 -1.9500 0.0000 C 0 0 0 0 0 0 -2.1300 -2.4400 0.0000 C 0 0 0 0 0 0 -2.1300 -3.4500 0.0000 C 0 0 0 0 0 0 -1.2700 -3.9500 0.0000 C 0 0 0 0 0 0 -0.4000 -3.4500 0.0000 C 0 0 0 0 0 0 -3.0100 -3.9500 0.0000 O 0 0 0 0 0 0 -3.8700 -3.4500 0.0000 C 0 0 0 0 0 0 -4.7300 -3.9500 0.0000 C 0 0 0 0 0 0 0.5500 -0.9400 0.0000 C 0 0 0 0 0 0 1.5400 -0.7400 0.0000 C 0 0 0 0 0 0 2.0400 -1.6000 0.0000 C 0 0 0 0 0 0 1.3700 -2.3400 0.0000 C 0 0 0 0 0 0 1.5800 -3.3200 0.0000 O 0 0 0 0 0 0 1.9400 0.1800 0.0000 C 0 0 0 0 0 0 2.9300 0.2900 0.0000 N 0 0 0 0 0 0 3.3300 1.2000 0.0000 C 0 0 0 0 0 0 2.7500 2.0000 0.0000 C 0 0 0 0 0 0 3.1400 2.9200 0.0000 C 0 0 0 0 0 0 4.1400 3.0300 0.0000 C 0 0 0 0 0 0 4.7300 2.2200 0.0000 C 0 0 0 0 0 0 4.3300 1.3100 0.0000 C 0 0 0 0 0 0 4.5500 3.9500 0.0000 F 0 0 0 0 0 0 1.3500 0.9900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 2 0 16 17 1 0 16 25 2 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 M END > (2460) ST064970 > (2460) C19H19FN2O3 > (2460) 342.369934082031 > (2460) > (2460) 31 > (2460) D > (2460) 9 > (2460) MyriaScreenII > (2460) http://myriascreen.com/ > (2460) N1(c2ccc(OCC)cc2)CC(C(Nc2ccc(F)cc2)=O)CC1=O > (2460) [1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-N-(4-fluorophenyl)carboxamide > (2460) 5 > (2460) 4 > (2460) 2 > (2460) -4.53206348419189 > (2460) 3.58701300621033 > (2460) 3 > (2460) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.3700 -1.4800 0.0000 N 0 0 0 0 0 0 -0.4900 -1.9800 0.0000 C 0 0 0 0 0 0 -1.3700 -1.4800 0.0000 C 0 0 0 0 0 0 -2.2300 -1.9900 0.0000 C 0 0 0 0 0 0 -2.2300 -2.9800 0.0000 C 0 0 0 0 0 0 -1.3700 -3.4900 0.0000 C 0 0 0 0 0 0 -0.4900 -2.9800 0.0000 C 0 0 0 0 0 0 -3.0900 -3.4900 0.0000 O 0 0 0 0 0 0 -3.9500 -2.9800 0.0000 C 0 0 0 0 0 0 -4.8200 -3.4900 0.0000 C 0 0 0 0 0 0 0.4600 -0.4800 0.0000 C 0 0 0 0 0 0 1.4400 -0.2700 0.0000 C 0 0 0 0 0 0 1.9400 -1.1400 0.0000 C 0 0 0 0 0 0 1.2800 -1.8800 0.0000 C 0 0 0 0 0 0 1.4900 -2.8600 0.0000 O 0 0 0 0 0 0 1.8400 0.6400 0.0000 C 0 0 0 0 0 0 2.8400 0.7500 0.0000 N 0 0 0 0 0 0 3.2400 1.6600 0.0000 C 0 0 0 0 0 0 4.2300 1.7700 0.0000 C 0 0 0 0 0 0 4.6300 2.6800 0.0000 C 0 0 0 0 0 0 4.0500 3.4900 0.0000 C 0 0 0 0 0 0 3.0500 3.3800 0.0000 C 0 0 0 0 0 0 2.6400 2.4600 0.0000 C 0 0 0 0 0 0 4.8200 0.9600 0.0000 C 0 0 0 0 0 0 1.2500 1.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 2 0 16 17 1 0 16 25 2 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 24 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (2461) ST065039 > (2461) C20H22N2O3 > (2461) 338.406372070313 > (2461) > (2461) 31 > (2461) E > (2461) 9 > (2461) MyriaScreenII > (2461) http://myriascreen.com/ > (2461) N1(c2ccc(OCC)cc2)CC(C(Nc2c(cccc2)C)=O)CC1=O > (2461) [1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-N-(2-methylphenyl)carboxamide > (2461) 5 > (2461) 4 > (2461) 2 > (2461) -4.72666645050049 > (2461) 3.99950885772705 > (2461) 3 > (2461) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 2.5600 0.3900 0.0000 C 0 0 0 0 0 0 3.1500 -0.4100 0.0000 C 0 0 0 0 0 0 4.0900 -0.0900 0.0000 C 0 0 0 0 0 0 4.0900 0.8600 0.0000 C 0 0 0 0 0 0 3.1500 1.1800 0.0000 S 0 0 0 0 0 0 4.9400 1.4200 0.0000 C 0 0 0 0 0 0 4.9200 -0.6800 0.0000 C 0 0 0 0 0 0 2.8500 -1.3800 0.0000 C 0 0 0 0 0 0 3.5300 -2.1300 0.0000 N 0 0 0 0 0 0 1.8700 -1.6000 0.0000 O 0 0 0 0 0 0 1.5600 0.3900 0.0000 N 0 0 0 0 0 0 1.0500 1.2600 0.0000 C 0 0 0 0 0 0 0.0600 1.2600 0.0000 C 0 0 0 0 0 0 -0.4300 2.1300 0.0000 C 0 0 0 0 0 0 -1.4400 2.1300 0.0000 C 0 0 0 0 0 0 -1.9300 1.2600 0.0000 C 0 0 0 0 0 0 -1.4400 0.3900 0.0000 C 0 0 0 0 0 0 -0.4300 0.3900 0.0000 C 0 0 0 0 0 0 -2.9300 1.2600 0.0000 O 0 0 0 0 0 0 -3.4400 0.3900 0.0000 C 0 0 0 0 0 0 -4.4500 0.3900 0.0000 C 0 0 0 0 0 0 -4.9400 -0.4700 0.0000 C 0 0 0 0 0 0 1.5600 2.1300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 6 1 0 8 9 1 0 8 10 2 0 11 12 1 0 12 13 1 0 12 23 2 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (2462) ST065146 > (2462) C17H20N2O3S > (2462) 332.423492431641 > (2462) > (2462) 31 > (2462) F > (2462) 9 > (2462) MyriaScreenII > (2462) http://myriascreen.com/ > (2462) c1(c(c(C)c(s1)C)C(N)=O)NC(c1ccc(OCCC)cc1)=O > (2462) 4,5-dimethyl-2-[(4-propoxyphenyl)carbonylamino]thiophene-3-carboxamide > (2462) 5 > (2462) 4 > (2462) 3 > (2462) -4.31728315353394 > (2462) 3.51841998100281 > (2462) 3 > (2462) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.3700 -0.1200 0.0000 N 0 0 0 0 0 0 1.1600 0.4500 0.0000 C 0 0 0 0 0 0 0.8600 1.4000 0.0000 C 0 0 0 0 0 0 -0.1500 1.4000 0.0000 C 0 0 0 0 0 0 -0.4500 0.4500 0.0000 C 0 0 0 0 0 0 -1.4200 0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 0.9500 0.0000 C 0 0 0 0 0 0 -1.7900 1.9300 0.0000 C 0 0 0 0 0 0 -0.8200 2.1400 0.0000 C 0 0 0 0 0 0 -2.4500 2.6800 0.0000 O 0 0 0 0 0 0 1.4600 2.2300 0.0000 C 0 0 0 0 0 0 2.4500 2.1100 0.0000 O 0 0 0 0 0 0 1.0400 3.1200 0.0000 C 0 0 0 0 0 0 2.1300 0.1200 0.0000 C 0 0 0 0 0 0 0.3900 -1.1300 0.0000 C 0 0 0 0 0 0 -0.4800 -1.6300 0.0000 C 0 0 0 0 0 0 -0.4800 -2.6200 0.0000 C 0 0 0 0 0 0 0.3900 -3.0900 0.0000 Cl 0 0 0 0 0 0 -1.3600 -3.1200 0.0000 C 0 0 0 0 0 0 -2.2300 -2.6200 0.0000 C 0 0 0 0 0 0 -2.2300 -1.6300 0.0000 C 0 0 0 0 0 0 -1.3600 -1.1300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 2 0 11 13 1 0 15 16 1 0 16 17 2 0 16 22 1 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (2463) ST065341 > (2463) C18H16ClNO2 > (2463) 313.783294677734 > (2463) > (2463) 31 > (2463) G > (2463) 9 > (2463) MyriaScreenII > (2463) http://myriascreen.com/ > (2463) n1(c(c(C(=O)C)c2c1ccc(O)c2)C)Cc1c(Cl)cccc1 > (2463) 3-acetyl-1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylindole > (2463) 3 > (2463) 4 > (2463) 4 > (2463) -4.92128419876099 > (2463) 5.23008728027344 > (2463) 2 > (2463) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 1.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 N 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 2.1700 -2.5000 0.0000 S 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 O 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 O 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 18 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 1 0 5 11 1 0 6 7 2 0 6 13 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 13 14 2 0 13 15 1 0 15 16 1 0 17 18 2 0 M END > (2464) ST065391 > (2464) C13H14N2O2S > (2464) 262.332427978516 > (2464) > (2464) 31 > (2464) H > (2464) 9 > (2464) MyriaScreenII > (2464) http://myriascreen.com/ > (2464) c1ccc(cc1)C1NC(NC(=C1C(OC)=O)C)=S > (2464) methyl 4-methyl-6-phenyl-2-thioxo-1,3,6-trihydropyrimidine-5-carboxylate > (2464) 4 > (2464) 4 > (2464) 2 > (2464) -3.81078195571899 > (2464) 2.64318490028381 > (2464) 2 > (2464) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.6300 0.3700 0.0000 N 0 0 0 0 0 0 0.3700 0.3700 0.0000 C 0 0 0 0 0 0 0.8800 -0.5000 0.0000 C 0 0 0 0 0 0 1.8800 -0.5000 0.0000 C 0 0 0 0 0 0 2.3700 0.3700 0.0000 C 0 0 0 0 0 0 3.3600 0.3700 0.0000 C 0 0 0 0 0 0 3.8800 1.2200 0.0000 O 0 0 0 0 0 0 3.8900 -0.4900 0.0000 O 0 0 0 0 0 0 1.8500 1.2400 0.0000 C 0 0 0 0 0 0 0.8500 1.2300 0.0000 C 0 0 0 0 0 0 2.3700 -1.3600 0.0000 O 0 0 0 0 0 0 -1.2100 -0.4500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.1500 0.0000 C 0 0 0 0 0 0 -2.1700 0.8800 0.0000 C 0 0 0 0 0 0 -1.2100 1.1800 0.0000 C 0 0 0 0 0 0 -3.0300 1.3600 0.0000 C 0 0 0 0 0 0 -3.8900 0.8800 0.0000 C 0 0 0 0 0 0 -3.8900 -0.1500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.6300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 15 1 0 2 3 1 0 2 10 2 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 5 9 2 0 6 7 2 0 6 8 1 0 9 10 1 0 12 13 1 0 13 14 1 0 13 19 2 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (2465) ST065392 > (2465) C15H13NO3 > (2465) 255.273162841797 > (2465) > (2465) 31 > (2465) A > (2465) 10 > (2465) MyriaScreenII > (2465) http://myriascreen.com/ > (2465) N1(c2cc(O)c(cc2)C(=O)O)Cc2ccccc2C1 > (2465) 2-hydroxy-4-isoindolin-2-ylbenzoic acid > (2465) 4 > (2465) 4 > (2465) 3 > (2465) -4.09360456466675 > (2465) 4.0126576423645 > (2465) 3 > (2465) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 3.0300 -5.0900 0.0000 C 0 0 0 0 0 0 4.0400 -5.1000 0.0000 C 0 0 0 0 0 0 4.5400 -4.2300 0.0000 C 0 0 0 0 0 0 4.0400 -3.3600 0.0000 C 0 0 0 0 0 0 3.0300 -3.3600 0.0000 C 0 0 0 0 0 0 2.5400 -4.2300 0.0000 C 0 0 0 0 0 0 1.5400 -4.2300 0.0000 N 0 0 0 0 0 0 1.0300 -3.3600 0.0000 C 0 0 0 0 0 0 0.0300 -3.3600 0.0000 C 0 0 0 0 0 0 -0.5600 -2.5500 0.0000 C 0 0 0 0 0 0 -1.5100 -2.8600 0.0000 C 0 0 0 0 0 0 -1.5100 -3.8600 0.0000 C 0 0 0 0 0 0 -0.5600 -4.1700 0.0000 O 0 0 0 0 0 0 1.5300 -2.4900 0.0000 O 0 0 0 0 0 0 2.5300 -2.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.6300 0.0000 N 0 0 0 0 0 0 2.5300 -0.7700 0.0000 C 0 0 0 0 0 0 3.4000 -0.2800 0.0000 C 0 0 0 0 0 0 2.0300 0.1000 0.0000 C 0 0 0 0 0 0 1.6700 -1.2700 0.0000 C 0 0 0 0 0 0 1.9300 -2.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 15 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 M END > (2466) ST065398 > (2466) C16H18N2O3 > (2466) 286.330596923828 > (2466) > (2466) 31 > (2466) B > (2466) 10 > (2466) MyriaScreenII > (2466) http://myriascreen.com/ > (2466) c1c(c(C(NC(C)(C)C)=O)ccc1)NC(c1ccco1)=O > (2466) N-(tert-butyl)[2-(2-furylcarbonylamino)phenyl]carboxamide > (2466) 5 > (2466) 4 > (2466) 2 > (2466) -3.95493936538696 > (2466) 2.74116802215576 > (2466) 3 > (2466) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.0700 -1.5200 0.0000 C 0 0 0 0 0 0 -2.0800 -2.5200 0.0000 C 0 0 0 0 0 0 -1.2100 -3.0200 0.0000 C 0 0 0 0 0 0 -0.3400 -2.5200 0.0000 C 0 0 0 0 0 0 -0.3500 -1.5200 0.0000 C 0 0 0 0 0 0 -1.2100 -1.0200 0.0000 C 0 0 0 0 0 0 -1.2200 -0.0200 0.0000 N 0 0 0 0 0 0 -2.0900 0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 1.4800 0.0000 C 0 0 0 0 0 0 -1.2700 2.0700 0.0000 C 0 0 0 0 0 0 -1.5800 3.0200 0.0000 C 0 0 0 0 0 0 -2.5800 3.0200 0.0000 C 0 0 0 0 0 0 -2.8900 2.0700 0.0000 S 0 0 0 0 0 0 -2.9500 -0.0200 0.0000 O 0 0 0 0 0 0 0.5200 -1.0100 0.0000 C 0 0 0 0 0 0 1.3800 -1.5100 0.0000 N 0 0 0 0 0 0 2.2500 -1.0000 0.0000 C 0 0 0 0 0 0 2.9500 -0.2900 0.0000 C 0 0 0 0 0 0 2.8600 -1.7900 0.0000 C 0 0 0 0 0 0 1.6300 -0.2100 0.0000 C 0 0 0 0 0 0 0.5100 -0.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 15 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 M END > (2467) ST065399 > (2467) C16H18N2O2S > (2467) 302.397186279297 > (2467) > (2467) 31 > (2467) C > (2467) 10 > (2467) MyriaScreenII > (2467) http://myriascreen.com/ > (2467) c1c(c(C(NC(C)(C)C)=O)ccc1)NC(c1cccs1)=O > (2467) N-(tert-butyl)[2-(2-thienylcarbonylamino)phenyl]carboxamide > (2467) 4 > (2467) 4 > (2467) 2 > (2467) -4.35704374313354 > (2467) 3.76688885688782 > (2467) 2 > (2467) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -3.0200 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0200 -1.7600 0.0000 C 0 0 0 0 0 0 -2.1500 -2.2600 0.0000 C 0 0 0 0 0 0 -1.2900 -1.7500 0.0000 C 0 0 0 0 0 0 -1.2900 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4400 -0.7400 0.0000 C 0 0 0 0 0 0 0.4400 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4200 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 N 0 0 0 0 0 0 0.4300 1.2600 0.0000 C 0 0 0 0 0 0 0.4200 2.2600 0.0000 O 0 0 0 0 0 0 1.3000 0.7600 0.0000 C 0 0 0 0 0 0 2.1600 1.2700 0.0000 C 0 0 0 0 0 0 3.0200 1.7800 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 3 0 M END > (2468) ST065445 > (2468) C13H10N2O > (2468) 210.235275268555 > (2468) > (2468) 31 > (2468) D > (2468) 10 > (2468) MyriaScreenII > (2468) http://myriascreen.com/ > (2468) c1cc2c(cccc2cc1)NC(=O)CC#N > (2468) 2-cyano-N-naphthylacetamide > (2468) 3 > (2468) 4 > (2468) 1 > (2468) -3.60784292221069 > (2468) 2.31084513664246 > (2468) 1 > (2468) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.2100 0.9000 0.0000 N 0 0 0 0 0 0 -2.2000 1.2300 0.0000 C 0 0 0 0 0 0 -2.2000 2.2200 0.0000 C 0 0 0 0 0 0 -1.2100 2.5000 0.0000 N 0 0 0 0 0 0 -0.6600 1.7300 0.0000 C 0 0 0 0 0 0 -3.0400 2.7200 0.0000 C 0 0 0 0 0 0 -3.9200 2.2200 0.0000 C 0 0 0 0 0 0 -3.9200 1.2300 0.0000 C 0 0 0 0 0 0 -3.0400 0.7400 0.0000 C 0 0 0 0 0 0 -4.8000 0.6800 0.0000 C 0 0 0 0 0 0 -4.8000 2.7200 0.0000 C 0 0 0 0 0 0 -0.8800 -0.0300 0.0000 C 0 0 0 0 0 0 0.1000 -0.2500 0.0000 C 0 0 0 0 0 0 0.4700 -1.1800 0.0000 N 0 0 0 0 0 0 1.4300 -1.3500 0.0000 C 0 0 0 0 0 0 1.7900 -2.2200 0.0000 C 0 0 0 0 0 0 2.7800 -2.3900 0.0000 C 0 0 0 0 0 0 3.4400 -1.6200 0.0000 C 0 0 0 0 0 0 3.0400 -0.6900 0.0000 C 0 0 0 0 0 0 2.0500 -0.5200 0.0000 C 0 0 0 0 0 0 4.4300 -1.7900 0.0000 C 0 0 0 0 0 0 4.8000 -2.7200 0.0000 C 0 0 0 0 0 0 0.7700 0.5200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 2 0 2 9 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 2 0 7 8 1 0 7 11 1 0 8 9 2 0 8 10 1 0 12 13 1 0 13 14 1 0 13 23 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 M END > (2469) ST065525 > (2469) C19H21N3O > (2469) 307.395355224609 > (2469) > (2469) 31 > (2469) E > (2469) 10 > (2469) MyriaScreenII > (2469) http://myriascreen.com/ > (2469) n1(c2c(cc(c(c2)C)C)nc1)CC(Nc1ccc(cc1)CC)=O > (2469) 2-(5,6-dimethylbenzimidazolyl)-N-(4-ethylphenyl)acetamide > (2469) 4 > (2469) 4 > (2469) 2 > (2469) -4.97318840026855 > (2469) 4.98167514801025 > (2469) 1 > (2469) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.2200 -0.7200 0.0000 N 0 0 0 0 0 0 -1.2900 -0.3300 0.0000 N 0 0 0 0 0 0 -1.4000 0.6500 0.0000 C 0 0 0 0 0 0 -2.3700 0.8500 0.0000 C 0 0 0 0 0 0 -2.8800 0.0400 0.0000 C 0 0 0 0 0 0 -3.9200 -0.0200 0.0000 N 0 0 0 0 0 0 -0.3800 -0.7400 0.0000 C 0 0 0 0 0 0 0.4200 -0.1700 0.0000 C 0 0 0 0 0 0 1.3500 -0.5800 0.0000 C 0 0 0 0 0 0 2.1600 -0.0200 0.0000 C 0 0 0 0 0 0 3.0700 -0.4400 0.0000 C 0 0 0 0 0 0 3.9200 0.1400 0.0000 O 0 0 0 0 0 0 3.0700 -1.4000 0.0000 O 0 0 0 0 0 0 2.0700 0.9900 0.0000 C 0 0 0 0 0 0 1.1600 1.4000 0.0000 C 0 0 0 0 0 0 0.3200 0.8300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 2 0 8 16 1 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 2 0 11 13 1 0 14 15 1 0 15 16 2 0 M END > (2470) ST065605 > (2470) C11H11N3O2 > (2470) 217.227355957031 > (2470) > (2470) 31 > (2470) F > (2470) 10 > (2470) MyriaScreenII > (2470) http://myriascreen.com/ > (2470) n1n(ccc1N)Cc1cc(C(=O)O)ccc1 > (2470) 3-[(3-aminopyrazolyl)methyl]benzoic acid > (2470) 5 > (2470) 4 > (2470) 4 > (2470) -3.43312978744507 > (2470) 2.45611453056335 > (2470) 2 > (2470) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -3.4400 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6600 0.1200 0.0000 N 0 0 0 0 0 0 -1.8300 -0.4300 0.0000 N 0 0 0 0 0 0 -2.1100 -1.4000 0.0000 C 0 0 0 0 0 0 -3.1100 -1.4100 0.0000 C 0 0 0 0 0 0 -0.9300 -0.0300 0.0000 C 0 0 0 0 0 0 -0.1100 -0.5700 0.0000 O 0 0 0 0 0 0 0.8000 -0.1300 0.0000 C 0 0 0 0 0 0 1.6400 -0.6800 0.0000 N 0 0 0 0 0 0 2.5500 -0.2400 0.0000 C 0 0 0 0 0 0 2.6100 0.7500 0.0000 C 0 0 0 0 0 0 1.7800 1.3200 0.0000 C 0 0 0 0 0 0 1.8400 2.3100 0.0000 C 0 0 0 0 0 0 2.8400 2.2600 0.0000 F 0 0 0 0 0 0 1.9000 3.3000 0.0000 F 0 0 0 0 0 0 0.8400 2.3700 0.0000 F 0 0 0 0 0 0 0.8800 0.8700 0.0000 N 0 0 0 0 0 0 3.3600 -0.8100 0.0000 C 0 0 0 0 0 0 3.2800 -1.8200 0.0000 C 0 0 0 0 0 0 2.5100 -2.3500 0.0000 O 0 0 0 0 0 0 2.5400 -3.3000 0.0000 C 0 0 0 0 0 0 4.1100 -2.4200 0.0000 C 0 0 0 0 0 0 5.0300 -1.9800 0.0000 C 0 0 0 0 0 0 5.1400 -0.9600 0.0000 C 0 0 0 0 0 0 4.2800 -0.3900 0.0000 C 0 0 0 0 0 0 -4.4100 -0.2500 0.0000 C 0 0 0 0 0 0 -5.1400 -0.9600 0.0000 O 0 0 0 0 0 0 -4.6700 0.7100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 26 1 0 2 3 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 2 0 10 11 1 0 10 18 1 0 11 12 2 0 12 13 1 0 12 17 1 0 13 14 1 0 13 15 1 0 13 16 1 0 18 19 2 0 18 25 1 0 19 20 1 0 19 22 1 0 20 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 26 27 2 0 26 28 1 0 M END > (2471) ST065638 > (2471) C17H13F3N4O4 > (2471) 394.309997558594 > (2471) > (2471) 31 > (2471) G > (2471) 10 > (2471) MyriaScreenII > (2471) http://myriascreen.com/ > (2471) c1(nn(COc2nc(c3c(OC)cccc3)cc(C(F)(F)F)n2)cc1)C(=O)O > (2471) 1-{[6-(2-methoxyphenyl)-4-(trifluoromethyl)pyrimidin-2-yloxy]methyl}pyrazole-3 -carboxylic acid > (2471) 8 > (2471) 4 > (2471) 7 > (2471) -3.96603393554688 > (2471) 1.9784027338028 > (2471) 4 > (2471) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -1.6600 -0.4200 0.0000 C 0 0 0 0 0 0 -2.2500 -1.2300 0.0000 S 0 0 0 0 0 0 -3.2200 -0.9400 0.0000 C 0 0 0 0 0 0 -3.2200 0.0500 0.0000 C 0 0 0 0 0 0 -4.0800 0.5700 0.0000 C 0 0 0 0 0 0 -4.1000 1.5600 0.0000 C 0 0 0 0 0 0 -4.9500 0.0500 0.0000 C 0 0 0 0 0 0 -4.9500 -0.9400 0.0000 C 0 0 0 0 0 0 -4.0800 -1.4300 0.0000 C 0 0 0 0 0 0 -2.2600 0.3700 0.0000 N 0 0 0 0 0 0 -0.6700 -0.4200 0.0000 N 0 0 0 0 0 0 0.3300 -0.4200 0.0000 C 0 0 0 0 0 0 0.8500 0.4300 0.0000 C 0 0 0 0 0 0 0.3600 1.3000 0.0000 C 0 0 0 0 0 0 0.8800 2.1700 0.0000 C 0 0 0 0 0 0 1.8700 2.1700 0.0000 C 0 0 0 0 0 0 2.3500 1.3000 0.0000 C 0 0 0 0 0 0 1.8500 0.4200 0.0000 C 0 0 0 0 0 0 3.3800 1.2900 0.0000 C 0 0 0 0 0 0 3.8700 0.4100 0.0000 N 0 0 0 0 0 0 3.3800 -0.4300 0.0000 C 0 0 0 0 0 0 4.0500 -1.1900 0.0000 C 0 0 0 0 0 0 4.9500 -0.7800 0.0000 C 0 0 0 0 0 0 4.8500 0.1800 0.0000 N 0 0 0 0 0 0 3.8500 -2.1700 0.0000 Cl 0 0 0 0 0 0 0.8300 -1.3000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 1 0 3 9 2 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 11 12 1 0 12 13 1 0 12 26 2 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 20 24 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 M END > (2472) ST065661 > (2472) C19H15ClN4OS > (2472) 382.873168945313 > (2472) > (2472) 31 > (2472) H > (2472) 10 > (2472) MyriaScreenII > (2472) http://myriascreen.com/ > (2472) c1(nc2c(cccc2s1)C)NC(c1cc(Cn2ncc(c2)Cl)ccc1)=O > (2472) {3-[(4-chloropyrazolyl)methyl]phenyl}-N-(4-methylbenzothiazol-2-yl)carboxamide > (2472) 5 > (2472) 4 > (2472) 3 > (2472) -5.05896711349487 > (2472) 4.52710151672363 > (2472) 1 > (2472) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.9500 -2.3700 0.0000 C 0 0 0 0 0 0 -0.0300 -2.1700 0.0000 S 0 0 0 0 0 0 -0.5200 -3.0400 0.0000 C 0 0 0 0 0 0 0.1400 -3.7700 0.0000 N 0 0 0 0 0 0 1.0600 -3.3700 0.0000 N 0 0 0 0 0 0 -1.5200 -3.1700 0.0000 C 0 0 0 0 0 0 -2.1000 -2.3700 0.0000 O 0 0 0 0 0 0 -3.1200 -2.4700 0.0000 C 0 0 0 0 0 0 1.7500 -1.8000 0.0000 N 0 0 0 0 0 0 1.6300 -0.8000 0.0000 C 0 0 0 0 0 0 0.7200 -0.3700 0.0000 O 0 0 0 0 0 0 2.4400 -0.2000 0.0000 C 0 0 0 0 0 0 2.3200 0.8000 0.0000 C 0 0 0 0 0 0 3.1200 1.4000 0.0000 C 0 0 0 0 0 0 3.0100 2.4000 0.0000 C 0 0 0 0 0 0 2.1000 2.7700 0.0000 C 0 0 0 0 0 0 1.9900 3.7700 0.0000 F 0 0 0 0 0 0 1.3000 2.2000 0.0000 C 0 0 0 0 0 0 1.4100 1.2000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 13 19 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 M END > (2473) ST065669 > (2473) C12H12FN3O2S > (2473) 281.310699462891 > (2473) > (2473) 31 > (2473) A > (2473) 11 > (2473) MyriaScreenII > (2473) http://myriascreen.com/ > (2473) c1(sc(COC)nn1)NC(=O)Cc1ccc(cc1)F > (2473) 2-(4-fluorophenyl)-N-[5-(methoxymethyl)(1,3,4-thiadiazol-2-yl)]acetamide > (2473) 5 > (2473) 4 > (2473) 3 > (2473) -3.39335465431213 > (2473) 0.971718013286591 > (2473) 2 > (2473) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.0200 1.7200 0.0000 C 0 0 0 0 0 0 -0.5200 2.5800 0.0000 O 0 0 0 0 0 0 -2.0400 1.7200 0.0000 C 0 0 0 0 0 0 -2.5300 2.5800 0.0000 C 0 0 0 0 0 0 -3.5500 2.5800 0.0000 C 0 0 0 0 0 0 -4.0200 1.7200 0.0000 C 0 0 0 0 0 0 -3.5200 0.8600 0.0000 C 0 0 0 0 0 0 -2.5300 0.8600 0.0000 C 0 0 0 0 0 0 -0.5000 0.8600 0.0000 N 0 0 0 0 0 0 0.5200 0.8600 0.0000 C 0 0 0 0 0 0 1.0200 0.0000 0.0000 C 0 0 0 0 0 0 2.0100 0.0000 0.0000 O 0 0 0 0 0 0 2.5100 -0.8600 0.0000 C 0 0 0 0 0 0 2.0100 -1.7200 0.0000 C 0 0 0 0 0 0 2.5100 -2.5800 0.0000 C 0 0 0 0 0 0 3.5000 -2.5800 0.0000 C 0 0 0 0 0 0 4.0200 -1.7200 0.0000 C 0 0 0 0 0 0 3.5200 -0.8600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 9 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (2474) ST065735 > (2474) C15H21NO2 > (2474) 247.337280273438 > (2474) > (2474) 31 > (2474) B > (2474) 11 > (2474) MyriaScreenII > (2474) http://myriascreen.com/ > (2474) C(=O)(C1CCCCC1)NCCOc1ccccc1 > (2474) cyclohexyl-N-(2-phenoxyethyl)carboxamide > (2474) 3 > (2474) 4 > (2474) 4 > (2474) -4.5894079208374 > (2474) 4.96497964859009 > (2474) 2 > (2474) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -1.2900 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 0.4400 -0.5000 0.0000 C 0 0 0 0 0 0 0.4400 0.5000 0.0000 C 0 0 0 0 0 0 1.2900 1.0000 0.0000 N 0 0 0 0 0 0 2.1600 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 O 0 0 0 0 0 0 1.2900 -1.0000 0.0000 O 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -1.2900 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 15 1 0 2 3 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 9 2 0 5 6 1 0 6 7 1 0 7 8 2 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 M END > (2475) ST065849 > (2475) C11H11ClN2O2 > (2475) 238.673324584961 > (2475) > (2475) 31 > (2475) C > (2475) 11 > (2475) MyriaScreenII > (2475) http://myriascreen.com/ > (2475) c1(NC(C(NCC=C)=O)=O)cc(ccc1)Cl > (2475) N-(3-chlorophenyl)-N'-prop-2-enylethane-1,2-diamide > (2475) 4 > (2475) 4 > (2475) 3 > (2475) -3.44351840019226 > (2475) 2.11714100837708 > (2475) 2 > (2475) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 2.1700 -0.0100 0.0000 C 0 0 0 0 0 0 2.1700 -1.0100 0.0000 C 0 0 0 0 0 0 3.0300 -1.5100 0.0000 C 0 0 0 0 0 0 3.8900 -1.0100 0.0000 C 0 0 0 0 0 0 3.8900 -0.0100 0.0000 C 0 0 0 0 0 0 3.0300 0.4900 0.0000 C 0 0 0 0 0 0 4.7600 -1.5100 0.0000 O 0 0 0 0 0 0 5.6300 -1.0100 0.0000 C 0 0 0 0 0 0 1.3000 0.4900 0.0000 C 0 0 0 0 0 0 0.4400 -0.0100 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 N 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -2.1600 0.5100 0.0000 C 0 0 0 0 0 0 -3.0300 0.0200 0.0000 N 0 0 0 0 0 0 -3.9000 0.5200 0.0000 C 0 0 0 0 0 0 -4.7600 0.0200 0.0000 C 0 0 0 0 0 0 -5.6300 0.5200 0.0000 C 0 0 0 0 0 0 -2.1500 1.5100 0.0000 O 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 19 2 0 13 14 1 0 13 18 2 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (2476) ST065854 > (2476) C14H20N2O3 > (2476) 264.324493408203 > (2476) > (2476) 31 > (2476) D > (2476) 11 > (2476) MyriaScreenII > (2476) http://myriascreen.com/ > (2476) c1(ccc(OC)cc1)CCNC(C(NCCC)=O)=O > (2476) N-[2-(4-methoxyphenyl)ethyl]-N'-propylethane-1,2-diamide > (2476) 5 > (2476) 4 > (2476) 5 > (2476) -3.79002356529236 > (2476) 2.47930359840393 > (2476) 3 > (2476) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -0.4800 1.2800 0.0000 C 0 0 0 0 0 0 0.5200 1.2800 0.0000 N 0 0 0 0 0 0 1.0000 0.4200 0.0000 C 0 0 0 0 0 0 0.5200 -0.4500 0.0000 C 0 0 0 0 0 0 1.0000 -1.3100 0.0000 N 0 0 0 0 0 0 2.0000 -1.3100 0.0000 C 0 0 0 0 0 0 2.5200 -2.1800 0.0000 C 0 0 0 0 0 0 3.5000 -2.1800 0.0000 C 0 0 0 0 0 0 2.0000 -3.0400 0.0000 O 0 0 0 0 0 0 -0.4800 -0.4500 0.0000 O 0 0 0 0 0 0 2.0000 0.4200 0.0000 O 0 0 0 0 0 0 -1.0000 2.1500 0.0000 C 0 0 0 0 0 0 -1.9700 2.1500 0.0000 C 0 0 0 0 0 0 -2.4900 1.2800 0.0000 C 0 0 0 0 0 0 -1.9700 0.4200 0.0000 C 0 0 0 0 0 0 -1.0000 0.4200 0.0000 C 0 0 0 0 0 0 -3.5000 1.2800 0.0000 C 0 0 0 0 0 0 -0.4800 3.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 16 2 0 2 3 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 12 13 2 0 12 18 1 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 M END > (2477) ST065861 > (2477) C13H18N2O3 > (2477) 250.297607421875 > (2477) > (2477) 31 > (2477) E > (2477) 11 > (2477) MyriaScreenII > (2477) http://myriascreen.com/ > (2477) c1(NC(C(NCC(C)O)=O)=O)c(cc(C)cc1)C > (2477) N-(2,4-dimethylphenyl)-N'-(2-hydroxypropyl)ethane-1,2-diamide > (2477) 5 > (2477) 4 > (2477) 4 > (2477) -3.27353358268738 > (2477) 1.29981434345245 > (2477) 3 > (2477) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8100 -1.7900 0.0000 C 0 0 0 0 0 0 -0.8100 -2.8100 0.0000 C 0 0 0 0 0 0 -1.6800 -3.2800 0.0000 C 0 0 0 0 0 0 -2.5400 -2.8100 0.0000 C 0 0 0 0 0 0 -2.5400 -1.7900 0.0000 C 0 0 0 0 0 0 -1.6800 -1.3100 0.0000 C 0 0 0 0 0 0 -1.6800 -4.3000 0.0000 Cl 0 0 0 0 0 0 0.0800 -3.3100 0.0000 C 0 0 0 0 0 0 0.0800 -1.2800 0.0000 N 0 0 0 0 0 0 0.0800 -0.2900 0.0000 C 0 0 0 0 0 0 0.9400 0.2100 0.0000 C 0 0 0 0 0 0 0.9400 1.2000 0.0000 N 0 0 0 0 0 0 1.8000 1.7100 0.0000 C 0 0 0 0 0 0 1.8000 2.7100 0.0000 C 0 0 0 0 0 0 0.9400 3.2100 0.0000 C 0 0 0 0 0 0 1.1400 4.1700 0.0000 C 0 0 0 0 0 0 2.1300 4.3000 0.0000 C 0 0 0 0 0 0 2.5400 3.3800 0.0000 O 0 0 0 0 0 0 1.8000 -0.2900 0.0000 O 0 0 0 0 0 0 -0.8100 0.2100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 2 8 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 9 10 1 0 10 11 1 0 10 20 2 0 11 12 1 0 11 19 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 18 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (2478) ST065865 > (2478) C14H17ClN2O3 > (2478) 296.753356933594 > (2478) > (2478) 31 > (2478) F > (2478) 11 > (2478) MyriaScreenII > (2478) http://myriascreen.com/ > (2478) c1(c(c(ccc1)Cl)C)NC(C(NCC1CCCO1)=O)=O > (2478) N-(3-chloro-2-methylphenyl)-N'-(oxolan-2-ylmethyl)ethane-1,2-diamide > (2478) 5 > (2478) 4 > (2478) 3 > (2478) -3.75348353385925 > (2478) 2.22983884811401 > (2478) 3 > (2478) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -1.9600 -0.8300 0.0000 C 0 0 0 0 0 0 -0.9500 -0.8300 0.0000 N 0 0 0 0 0 0 -0.4600 0.0200 0.0000 C 0 0 0 0 0 0 0.5500 0.0200 0.0000 C 0 0 0 0 0 0 1.0600 0.8800 0.0000 N 0 0 0 0 0 0 2.0300 0.8800 0.0000 C 0 0 0 0 0 0 2.5400 1.7300 0.0000 C 0 0 0 0 0 0 3.5100 1.7300 0.0000 C 0 0 0 0 0 0 4.0200 2.5900 0.0000 C 0 0 0 0 0 0 1.0600 -0.8300 0.0000 O 0 0 0 0 0 0 -0.9500 0.8800 0.0000 O 0 0 0 0 0 0 -2.4400 -1.7400 0.0000 C 0 0 0 0 0 0 -3.4500 -1.7400 0.0000 C 0 0 0 0 0 0 -3.9800 -0.8300 0.0000 C 0 0 0 0 0 0 -3.4900 0.0200 0.0000 C 0 0 0 0 0 0 -2.4400 0.0200 0.0000 C 0 0 0 0 0 0 -4.0200 0.8700 0.0000 C 0 0 0 0 0 0 -1.9600 -2.5900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 16 1 0 2 3 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 12 13 1 0 12 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > (2479) ST065871 > (2479) C14H20N2O2 > (2479) 248.325073242188 > (2479) > (2479) 31 > (2479) G > (2479) 11 > (2479) MyriaScreenII > (2479) http://myriascreen.com/ > (2479) c1(NC(C(NCCCC)=O)=O)c(ccc(c1)C)C > (2479) N-(2,5-dimethylphenyl)-N'-butylethane-1,2-diamide > (2479) 4 > (2479) 4 > (2479) 4 > (2479) -3.94813895225525 > (2479) 3.21254205703735 > (2479) 2 > (2479) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.5800 0.0100 0.0000 C 0 0 0 0 0 0 1.4900 0.4200 0.0000 S 0 0 0 0 0 0 2.1600 -0.3300 0.0000 C 0 0 0 0 0 0 1.6600 -1.1900 0.0000 N 0 0 0 0 0 0 0.6900 -0.9900 0.0000 N 0 0 0 0 0 0 3.1500 -0.2200 0.0000 C 0 0 0 0 0 0 3.5600 0.6900 0.0000 C 0 0 0 0 0 0 3.7500 -1.0200 0.0000 C 0 0 0 0 0 0 -0.2800 0.5100 0.0000 N 0 0 0 0 0 0 -1.1600 1.0100 0.0000 C 0 0 0 0 0 0 -2.0200 0.5000 0.0000 C 0 0 0 0 0 0 -2.0200 -0.5100 0.0000 C 0 0 0 0 0 0 -2.8900 -1.0100 0.0000 C 0 0 0 0 0 0 -3.7500 -0.5100 0.0000 C 0 0 0 0 0 0 -3.7500 0.5000 0.0000 C 0 0 0 0 0 0 -2.8900 1.0000 0.0000 C 0 0 0 0 0 0 -2.8900 -2.0100 0.0000 F 0 0 0 0 0 0 -1.1600 2.0100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 6 8 1 0 9 10 1 0 10 11 1 0 10 18 2 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 M END > (2480) ST065894 > (2480) C12H12FN3OS > (2480) 265.311309814453 > (2480) > (2480) 31 > (2480) H > (2480) 11 > (2480) MyriaScreenII > (2480) http://myriascreen.com/ > (2480) c1(sc(C(C)C)nn1)NC(c1cc(ccc1)F)=O > (2480) (3-fluorophenyl)-N-[5-(methylethyl)(1,3,4-thiadiazol-2-yl)]carboxamide > (2480) 4 > (2480) 4 > (2480) 2 > (2480) -3.79907727241516 > (2480) 2.5000422000885 > (2480) 1 > (2480) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -2.5000 1.2000 0.0000 C 0 0 0 0 0 0 -2.5000 0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 0.2400 0.0000 N 0 0 0 0 0 0 -0.8300 1.2000 0.0000 C 0 0 0 0 0 0 0.0000 1.6900 0.0000 O 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 -1.2000 0.0000 C 0 0 0 0 0 0 0.8400 -1.6900 0.0000 C 0 0 0 0 0 0 0.8300 -2.6500 0.0000 C 0 0 0 0 0 0 1.6700 -3.1300 0.0000 C 0 0 0 0 0 0 2.5000 -2.6500 0.0000 C 0 0 0 0 0 0 2.5000 -1.6900 0.0000 C 0 0 0 0 0 0 1.6700 -1.2000 0.0000 C 0 0 0 0 0 0 3.3400 -3.1300 0.0000 Cl 0 0 0 0 0 0 -0.8300 -1.6900 0.0000 O 0 0 0 0 0 0 -1.6700 -1.2000 0.0000 O 0 0 0 0 0 0 -3.3400 -0.2400 0.0000 C 0 0 0 0 0 0 -4.1700 0.2400 0.0000 C 0 0 0 0 0 0 -4.1700 1.2000 0.0000 C 0 0 0 0 0 0 -3.3400 1.6900 0.0000 C 0 0 0 0 0 0 -2.8800 0.6900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 17 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 18 19 1 0 18 22 1 0 19 20 2 0 20 21 1 0 21 22 1 0 M END > (2481) R469114 > (2481) C16H13ClN2O3 > (2481) 316.743591308594 > (2481) > (2481) 32 > (2481) A > (2481) 2 > (2481) MyriaScreenII > (2481) http://myriascreen.com/ > (2481) C1(C2C(C3C=CC2C3)C(N1NC(=O)c1ccc(cc1)Cl)=O)=O > (2481) N-(3,5-dioxo-4-azatricyclo[5.2.1.0<2,6>]dec-8-en-4-yl)(4-chlorophenyl)carboxam ide > (2481) 5 > (2481) 4 > (2481) 0 > (2481) -3.55512452125549 > (2481) 0.995384871959686 > (2481) 3 > (2481) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2400 0.0000 O 0 0 0 0 0 0 -0.8300 0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 1.2100 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 N 0 0 0 0 0 0 0.8300 0.2400 0.0000 C 0 0 0 0 0 0 1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 1.6700 -1.2100 0.0000 C 0 0 0 0 0 0 2.5000 -1.6900 0.0000 C 0 0 0 0 0 0 3.3400 -1.2100 0.0000 C 0 0 0 0 0 0 3.3400 -0.2400 0.0000 C 0 0 0 0 0 0 2.5000 0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 1.6900 0.0000 Cl 0 0 0 0 0 0 -1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5000 0.2400 0.0000 C 0 0 0 0 0 0 -3.3400 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3400 -1.2100 0.0000 C 0 0 0 0 0 0 -2.5000 -1.6900 0.0000 C 0 0 0 0 0 0 -1.6700 -1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 13 1 0 3 4 1 0 3 12 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (2482) R469335 > (2482) C15H10ClNO > (2482) 255.703247070313 > (2482) > (2482) 32 > (2482) B > (2482) 2 > (2482) MyriaScreenII > (2482) http://myriascreen.com/ > (2482) o1c(c(nc1c1ccccc1)Cl)c1ccccc1 > (2482) 4-chloro-2,5-diphenyl-1,3-oxazole > (2482) 2 > (2482) 4 > (2482) 0 > (2482) -4.65230083465576 > (2482) 5.0642786026001 > (2482) 1 > (2482) 0 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 0.8100 2.5800 0.0000 S 0 0 0 0 0 0 0.8100 1.6400 0.0000 C 0 0 0 0 0 0 1.6300 1.1700 0.0000 C 0 0 0 0 0 0 2.4400 2.5800 0.0000 C 0 0 0 0 0 0 1.6200 3.0400 0.0000 C 0 0 0 0 0 0 1.6200 3.9800 0.0000 C 0 0 0 0 0 0 2.4300 4.4500 0.0000 N 0 0 0 0 0 0 2.4300 5.3900 0.0000 N 0 0 0 0 0 0 3.2400 5.8600 0.0000 C 0 0 0 0 0 0 1.6200 5.8600 0.0000 C 0 0 0 0 0 0 0.0000 1.1700 0.0000 P 0 0 0 0 0 0 -0.8100 1.6400 0.0000 C 0 0 0 0 0 0 -0.8100 2.5800 0.0000 C 0 0 0 0 0 0 -2.4300 2.5800 0.0000 C 0 0 0 0 0 0 -2.4300 1.6400 0.0000 C 0 0 0 0 0 0 -1.6200 1.1700 0.0000 S 0 0 0 0 0 0 -3.2500 1.1700 0.0000 C 0 0 0 0 0 0 -4.0600 1.6400 0.0000 N 0 0 0 0 0 0 -4.8700 1.1700 0.0000 N 0 0 0 0 0 0 -5.6800 1.6400 0.0000 C 0 0 0 0 0 0 -4.8700 0.2300 0.0000 C 0 0 0 0 0 0 0.0000 0.2300 0.0000 C 0 0 0 0 0 0 -0.8100 -0.2300 0.0000 S 0 0 0 0 0 0 -0.8100 -1.1700 0.0000 C 0 0 0 0 0 0 0.0000 -1.6400 0.0000 C 0 0 0 0 0 0 0.8100 -0.2300 0.0000 C 0 0 0 0 0 0 -1.6200 -1.6400 0.0000 C 0 0 0 0 0 0 -2.4300 -1.1700 0.0000 N 0 0 0 0 0 0 -3.2500 -1.6400 0.0000 N 0 0 0 0 0 0 -4.0600 -1.1700 0.0000 C 0 0 0 0 0 0 -3.2500 -2.5800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 11 22 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 1 0 22 23 1 0 22 26 2 0 23 24 1 0 24 25 2 0 24 27 1 0 25 26 1 0 27 28 2 0 28 29 1 0 29 30 1 0 29 31 1 0 M END > (2483) R469378 > (2483) C21H27N6PS3 > (2483) 490.657592773438 > (2483) > (2483) 32 > (2483) C > (2483) 2 > (2483) MyriaScreenII > (2483) http://myriascreen.com/ > (2483) s1c(ccc1/C=N (C)C)P(c1ccc(s1)/C=N (C)C)c1sc(cc1)/C=N (C)C > (2483) {(1E)-2-[5-(bis{5-[(1E)-2-(dimethylamino)-2-azavinyl](2-thienyl)}phosphino)(2- thienyl)]-1-azavinyl}dimethylamine > (2483) 6 > (2483) 4 > (2483) 3 > (2483) -5.73061561584473 > (2483) 4.75030088424683 > (2483) 0 > (2483) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 S 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 S 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 S 0 0 0 0 0 0 -0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (2484) R470023 > (2484) C14H11NS3 > (2484) 289.446075439453 > (2484) > (2484) 32 > (2484) D > (2484) 2 > (2484) MyriaScreenII > (2484) http://myriascreen.com/ > (2484) c12c(N(c3c(S1)cccc3)C(=S)SC)cccc2 > (2484) methylthiophenothiazin-10-ylmethane-1-thione > (2484) 1 > (2484) 4 > (2484) 1 > (2484) -4.91309785842896 > (2484) 5.26763534545898 > (2484) 0 > (2484) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.9100 0.9600 0.0000 N 0 0 0 0 0 0 -2.0800 1.4400 0.0000 C 0 0 0 0 0 0 -1.2500 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9100 0.0000 0.0000 N 0 0 0 0 0 0 -2.0800 -1.4400 0.0000 C 0 0 0 0 0 0 -0.4200 1.4400 0.0000 S 0 0 0 0 0 0 0.4200 0.9600 0.0000 C 0 0 0 0 0 0 1.2500 1.4400 0.0000 C 0 0 0 0 0 0 2.0800 0.9600 0.0000 C 0 0 0 0 0 0 2.0800 0.0000 0.0000 C 0 0 0 0 0 0 1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 2.9100 -0.4800 0.0000 N 0 0 0 0 0 0 3.7500 0.0000 0.0000 O 0 0 0 0 0 0 2.9100 -1.4400 0.0000 O 0 0 0 0 0 0 -2.0800 2.4000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 17 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 14 16 2 0 M CHG 2 14 1 15 -1 M END > (2485) R470082 > (2485) C11H11N3O2S > (2485) 249.293365478516 > (2485) > (2485) 32 > (2485) E > (2485) 2 > (2485) MyriaScreenII > (2485) http://myriascreen.com/ > (2485) [nH]1c(c(c(n1)C)Sc1ccc(cc1)[N+]([O-])=O)C > (2485) 1-(3,5-dimethylpyrazol-4-ylthio)-4-nitrobenzene > (2485) 5 > (2485) 4 > (2485) 0 > (2485) -3.96847581863403 > (2485) 3.5830409526825 > (2485) 2 > (2485) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.4000 -0.7000 0.0000 S 0 0 0 0 0 0 -1.2200 -0.2300 0.0000 C 0 0 0 0 0 0 -1.2200 0.7000 0.0000 C 0 0 0 0 0 0 0.4100 0.7000 0.0000 N 0 0 0 0 0 0 0.4000 -0.2300 0.0000 C 0 0 0 0 0 0 1.2100 -0.7000 0.0000 N 0 0 0 0 0 0 2.0300 -0.2400 0.0000 C 0 0 0 0 0 0 2.8400 -0.7000 0.0000 C 0 0 0 0 0 0 3.6500 -0.2400 0.0000 C 0 0 0 0 0 0 3.6500 0.7000 0.0000 C 0 0 0 0 0 0 2.8400 1.1700 0.0000 C 0 0 0 0 0 0 2.0300 0.7000 0.0000 C 0 0 0 0 0 0 2.8400 2.1100 0.0000 Cl 0 0 0 0 0 0 2.8400 -1.6400 0.0000 O 0 0 0 0 0 0 2.0300 -2.1100 0.0000 C 0 0 0 0 0 0 -2.0300 1.1700 0.0000 C 0 0 0 0 0 0 -2.0300 2.1100 0.0000 S 0 0 0 0 0 0 -2.8400 2.5800 0.0000 C 0 0 0 0 0 0 -3.6500 2.1100 0.0000 C 0 0 0 0 0 0 -2.8400 0.7000 0.0000 C 0 0 0 0 0 0 -0.9000 2.6600 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 16 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 14 15 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (2486) R470155 > (2486) C14H12BrClN2OS2 > (2486) 403.750854492188 > (2486) > (2486) 32 > (2486) F > (2486) 2 > (2486) MyriaScreenII > (2486) http://myriascreen.com/ > (2486) s1cc(nc1Nc1c(ccc(c1)Cl)OC)c1sccc1.Br > (2486) (5-chloro-2-methoxyphenyl)(4-(2-thienyl)(1,3-thiazol-2-yl))amine, bromide > (2486) 3 > (2486) 4 > (2486) 2 > (2486) -4.88493299484253 > (2486) 4.81574201583862 > (2486) 1 > (2486) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7000 0.0000 N 0 0 0 0 0 0 0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 1.2600 -2.6800 0.0000 C 0 0 0 0 0 0 2.1100 -3.1600 0.0000 N 0 0 0 0 0 0 2.9500 -1.7000 0.0000 C 0 0 0 0 0 0 1.2600 1.2200 0.0000 N 0 0 0 0 0 0 2.1100 1.7000 0.0000 C 0 0 0 0 0 0 2.1100 2.6800 0.0000 C 0 0 0 0 0 0 1.2600 3.1600 0.0000 O 0 0 0 0 0 0 0.4200 2.6800 0.0000 C 0 0 0 0 0 0 0.4200 1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 3.1600 0.0000 C 0 0 0 0 0 0 2.9500 3.1600 0.0000 C 0 0 0 0 0 0 -2.1100 -1.7000 0.0000 C 0 0 0 0 0 0 -2.9500 -1.2200 0.0000 C 0 0 0 0 0 0 -2.9500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 13 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 17 19 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (2487) R470732 > (2487) C19H20N4O > (2487) 320.394165039063 > (2487) > (2487) 32 > (2487) G > (2487) 2 > (2487) MyriaScreenII > (2487) http://myriascreen.com/ > (2487) c12c(nc3n2c(cc(c3C#N)C)N2CC(OC(C2)C)C)cccc1 > (2487) 4-(2,6-dimethylmorpholin-4-yl)-2-methyl-5-hydropyridino[1,2-a]benzimidazolecar bonitrile > (2487) 5 > (2487) 4 > (2487) 0 > (2487) -4.95814800262451 > (2487) 4.39770984649658 > (2487) 1 > (2487) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.2500 1.6800 0.0000 C 0 0 0 0 0 0 -1.2500 0.7200 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 N 0 0 0 0 0 0 0.4100 0.7200 0.0000 C 0 0 0 0 0 0 0.4100 1.6800 0.0000 N 0 0 0 0 0 0 -0.4200 -0.7200 0.0000 C 0 0 0 0 0 0 -1.2500 -1.2000 0.0000 S 0 0 0 0 0 0 0.4100 -1.2000 0.0000 N 0 0 0 0 0 0 1.2500 -0.7200 0.0000 C 0 0 0 0 0 0 2.0800 -1.2000 0.0000 C 0 0 0 0 0 0 2.9100 -0.7200 0.0000 C 0 0 0 0 0 0 2.0800 -2.1600 0.0000 C 0 0 0 0 0 0 -2.0800 0.2400 0.0000 C 0 0 0 0 0 0 -2.9100 0.7200 0.0000 C 0 0 0 0 0 0 -2.9100 1.6800 0.0000 C 0 0 0 0 0 0 -2.0800 2.1600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (2488) R471321 > (2488) C12H13N3S > (2488) 231.321441650391 > (2488) > (2488) 32 > (2488) H > (2488) 2 > (2488) MyriaScreenII > (2488) http://myriascreen.com/ > (2488) c12c(n(cn2)C(=S)NCC(C)=C)cccc1 > (2488) benzimidazolyl[(2-methylprop-2-enyl)amino]methane-1-thione > (2488) 3 > (2488) 4 > (2488) 2 > (2488) -3.9490110874176 > (2488) 2.90265989303589 > (2488) 0 > (2488) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.4900 0.0000 N 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 1.9400 0.0000 C 0 0 0 0 0 0 -1.6800 1.9400 0.0000 C 0 0 0 0 0 0 -1.6800 0.9700 0.0000 N 0 0 0 0 0 0 -2.5200 2.4300 0.0000 C 0 0 0 0 0 0 0.8400 2.4300 0.0000 S 0 0 0 0 0 0 0.8400 3.4000 0.0000 C 0 0 0 0 0 0 1.6800 3.8900 0.0000 C 0 0 0 0 0 0 1.6800 4.8600 0.0000 C 0 0 0 0 0 0 0.8400 5.3400 0.0000 C 0 0 0 0 0 0 0.0000 4.8600 0.0000 C 0 0 0 0 0 0 0.0000 3.8900 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 S 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -1.9500 0.0000 C 0 0 0 0 0 0 0.8400 -2.4300 0.0000 C 0 0 0 0 0 0 1.6800 -1.9500 0.0000 C 0 0 0 0 0 0 1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (2489) R472867 > (2489) C17H16N2O2S2 > (2489) 344.458312988281 > (2489) > (2489) 32 > (2489) A > (2489) 3 > (2489) MyriaScreenII > (2489) http://myriascreen.com/ > (2489) n1(c(c(c(n1)C)Sc1ccccc1)C)S(=O)(=O)c1ccccc1 > (2489) 3,5-dimethyl-1-(phenylsulfonyl)-4-phenylthiopyrazole > (2489) 4 > (2489) 4 > (2489) 1 > (2489) -5.13701438903809 > (2489) 5.17012882232666 > (2489) 2 > (2489) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 1.2500 0.9600 0.0000 N 0 0 0 0 0 0 2.0900 1.4500 0.0000 C 0 0 0 0 0 0 2.0900 2.4100 0.0000 C 0 0 0 0 0 0 0.4200 2.4100 0.0000 C 0 0 0 0 0 0 0.4200 1.4500 0.0000 N 0 0 0 0 0 0 -0.4200 2.8900 0.0000 C 0 0 0 0 0 0 2.9300 0.9600 0.0000 C 0 0 0 0 0 0 1.2500 0.0000 0.0000 S 0 0 0 0 0 0 2.0900 -0.4800 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 O 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -1.4500 0.0000 C 0 0 0 0 0 0 -0.4200 -1.9300 0.0000 C 0 0 0 0 0 0 0.4200 -1.4500 0.0000 C 0 0 0 0 0 0 -2.0900 -1.9300 0.0000 N 0 0 0 0 0 0 -2.9300 -1.4500 0.0000 O 0 0 0 0 0 0 -2.0900 -2.8900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 6 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 2 0 17 19 1 0 M CHG 2 17 1 19 -1 M END > (2490) R473022 > (2490) C11H11N3O4S > (2490) 281.292144775391 > (2490) > (2490) 32 > (2490) B > (2490) 3 > (2490) MyriaScreenII > (2490) http://myriascreen.com/ > (2490) n1(c(cc(n1)C)C)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-] > (2490) 1-[(3,5-dimethylpyrazolyl)sulfonyl]-4-nitrobenzene > (2490) 7 > (2490) 4 > (2490) 0 > (2490) -3.91639828681946 > (2490) 2.57558846473694 > (2490) 4 > (2490) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -1.2700 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2700 -1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7100 0.0000 N 0 0 0 0 0 0 0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 1.2700 0.2400 0.0000 C 0 0 0 0 0 0 2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 1.2700 -1.7100 0.0000 C 0 0 0 0 0 0 1.2700 -2.6800 0.0000 C 0 0 0 0 0 0 0.4200 -3.1700 0.0000 N 0 0 0 0 0 0 2.9500 -1.7100 0.0000 C 0 0 0 0 0 0 1.2700 1.2200 0.0000 N 0 0 0 0 0 0 0.4200 1.7100 0.0000 C 0 0 0 0 0 0 -0.4200 1.2200 0.0000 C 0 0 0 0 0 0 -1.2700 1.7100 0.0000 C 0 0 0 0 0 0 -1.2700 2.6800 0.0000 C 0 0 0 0 0 0 -0.4200 3.1700 0.0000 C 0 0 0 0 0 0 0.4200 2.6800 0.0000 C 0 0 0 0 0 0 -2.1100 3.1700 0.0000 C 0 0 0 0 0 0 -2.1100 1.2200 0.0000 C 0 0 0 0 0 0 -2.1100 -1.7100 0.0000 C 0 0 0 0 0 0 -2.9500 -1.2200 0.0000 C 0 0 0 0 0 0 -2.9500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 13 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 20 1 0 18 19 2 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (2491) R473359 > (2491) C21H18N4 > (2491) 326.40087890625 > (2491) > (2491) 32 > (2491) C > (2491) 3 > (2491) MyriaScreenII > (2491) http://myriascreen.com/ > (2491) c12c(nc3n2c(cc(c3C#N)C)Nc2cc(c(cc2)C)C)cccc1 > (2491) 4-[(3,4-dimethylphenyl)amino]-2-methyl-5-hydropyridino[1,2-a]benzimidazolecarb onitrile > (2491) 4 > (2491) 4 > (2491) 0 > (2491) -5.18332004547119 > (2491) 5.19783067703247 > (2491) 0 > (2491) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -1.2200 0.0000 0.0000 C 0 0 0 0 0 0 -1.2200 -0.9400 0.0000 C 0 0 0 0 0 0 -0.4100 -1.4100 0.0000 N 0 0 0 0 0 0 0.4100 -0.9400 0.0000 C 0 0 0 0 0 0 0.4100 0.0000 0.0000 N 0 0 0 0 0 0 1.2200 0.4700 0.0000 C 0 0 0 0 0 0 2.0400 0.0000 0.0000 C 0 0 0 0 0 0 2.0400 -0.9400 0.0000 C 0 0 0 0 0 0 1.2200 -1.4100 0.0000 C 0 0 0 0 0 0 1.2200 -2.3600 0.0000 C 0 0 0 0 0 0 2.0400 -2.8300 0.0000 N 0 0 0 0 0 0 2.8600 -1.4100 0.0000 C 0 0 0 0 0 0 1.2200 1.4100 0.0000 N 0 0 0 0 0 0 2.0400 1.8900 0.0000 C 0 0 0 0 0 0 2.0400 2.8300 0.0000 N 0 0 0 0 0 0 0.4100 2.8300 0.0000 C 0 0 0 0 0 0 0.4100 1.8900 0.0000 C 0 0 0 0 0 0 -2.0400 -1.4100 0.0000 C 0 0 0 0 0 0 -2.8600 -0.9400 0.0000 C 0 0 0 0 0 0 -2.8600 0.0000 0.0000 C 0 0 0 0 0 0 -2.0400 0.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 13 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (2492) R473383 > (2492) C16H11N5 > (2492) 273.297027587891 > (2492) > (2492) 32 > (2492) D > (2492) 3 > (2492) MyriaScreenII > (2492) http://myriascreen.com/ > (2492) c12c(nc3n2c(cc(c3C#N)C)n2cncc2)cccc1 > (2492) 4-imidazolyl-2-methyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile > (2492) 5 > (2492) 4 > (2492) 0 > (2492) -4.2546329498291 > (2492) 2.89652752876282 > (2492) 0 > (2492) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 28 0 0 0 0 0 0 0 0999 V2000 -1.6100 -0.2300 0.0000 C 0 0 0 0 0 0 -1.6100 -1.1600 0.0000 C 0 0 0 0 0 0 -0.8000 -1.6200 0.0000 N 0 0 0 0 0 0 0.0000 -1.1600 0.0000 C 0 0 0 0 0 0 0.0000 -0.2300 0.0000 N 0 0 0 0 0 0 0.8000 0.2300 0.0000 C 0 0 0 0 0 0 1.6100 -0.2300 0.0000 C 0 0 0 0 0 0 1.6100 -1.1600 0.0000 C 0 0 0 0 0 0 0.8000 -1.6200 0.0000 C 0 0 0 0 0 0 0.8000 -2.5500 0.0000 C 0 0 0 0 0 0 1.6100 -3.0100 0.0000 N 0 0 0 0 0 0 2.4100 -1.6200 0.0000 C 0 0 0 0 0 0 3.2100 -1.1600 0.0000 C 0 0 0 0 0 0 3.2100 -0.2300 0.0000 C 0 0 0 0 0 0 0.8000 1.1600 0.0000 N 0 0 0 0 0 0 0.0000 1.6200 0.0000 C 0 0 0 0 0 0 0.0000 2.5500 0.0000 C 0 0 0 0 0 0 -0.8000 3.0100 0.0000 C 0 0 0 0 0 0 -1.6100 1.6200 0.0000 C 0 0 0 0 0 0 -0.8000 1.1600 0.0000 C 0 0 0 0 0 0 -2.4100 -1.6200 0.0000 C 0 0 0 0 0 0 -3.2100 -1.1600 0.0000 C 0 0 0 0 0 0 -3.2100 -0.2300 0.0000 C 0 0 0 0 0 0 -2.4100 0.2300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 15 1 0 7 8 1 0 7 14 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 20 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (2493) R473421 > (2493) C20H20N4 > (2493) 316.40576171875 > (2493) > (2493) 32 > (2493) E > (2493) 3 > (2493) MyriaScreenII > (2493) http://myriascreen.com/ > (2493) c12c(nc3n2c(c2c(c3C#N)CCC2)NC2CCCC2)cccc1 > (2493) 11-(cyclopentylamino)-1,2,3,10-tetrahydrobenzimidazolo[1,2-a]cyclopenta[2,1-d] pyridine-4-carbonitrile > (2493) 4 > (2493) 4 > (2493) 1 > (2493) -5.05567169189453 > (2493) 5.05023860931396 > (2493) 0 > (2493) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.7300 0.0000 N 0 0 0 0 0 0 -1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 -2.1900 0.0000 N 0 0 0 0 0 0 0.4200 -1.7000 0.0000 C 0 0 0 0 0 0 0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.7300 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 0.4200 2.1900 0.0000 C 0 0 0 0 0 0 -0.4200 2.6700 0.0000 C 0 0 0 0 0 0 -1.2600 2.1900 0.0000 C 0 0 0 0 0 0 -1.2600 1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 3.6500 0.0000 Cl 0 0 0 0 0 0 1.2600 0.7300 0.0000 Cl 0 0 0 0 0 0 1.2600 -2.1900 0.0000 C 0 0 0 0 0 0 1.2600 -3.1600 0.0000 C 0 0 0 0 0 0 2.1100 -3.6500 0.0000 C 0 0 0 0 0 0 2.9500 -3.1600 0.0000 C 0 0 0 0 0 0 2.9500 -2.1900 0.0000 C 0 0 0 0 0 0 2.1100 -1.7000 0.0000 C 0 0 0 0 0 0 -2.1100 -2.1900 0.0000 N 0 0 0 0 0 0 -2.9500 -1.7000 0.0000 C 0 0 0 0 0 0 -2.9500 -0.7300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 1 0 2 21 2 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 1 0 22 23 2 0 M END > (2494) R473669 > (2494) C17H14Cl2N4 > (2494) 345.230529785156 > (2494) > (2494) 32 > (2494) F > (2494) 3 > (2494) MyriaScreenII > (2494) http://myriascreen.com/ > (2494) n12c(NC(CC1c1c(cc(cc1)Cl)Cl)c1ccccc1)ncn2 > (2494) 7-(2,4-dichlorophenyl)-5-phenyl-4H,5H,6H,7H-1,2,4-triazolo[1,5-a]1,3-diazaperh ydroine > (2494) 4 > (2494) 4 > (2494) 1 > (2494) -4.94035625457764 > (2494) 4.99801826477051 > (2494) 0 > (2494) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.6900 -0.7300 0.0000 N 0 0 0 0 0 0 -1.6900 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 -2.1900 0.0000 N 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 2.1900 0.0000 C 0 0 0 0 0 0 -0.8400 2.6800 0.0000 C 0 0 0 0 0 0 -1.6900 2.1900 0.0000 C 0 0 0 0 0 0 -1.6900 1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 3.6500 0.0000 Cl 0 0 0 0 0 0 0.8400 0.7300 0.0000 Cl 0 0 0 0 0 0 0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 0.8400 -3.1600 0.0000 C 0 0 0 0 0 0 1.6900 -3.6500 0.0000 C 0 0 0 0 0 0 2.5300 -3.1600 0.0000 C 0 0 0 0 0 0 2.5300 -2.1900 0.0000 C 0 0 0 0 0 0 1.6900 -1.7000 0.0000 C 0 0 0 0 0 0 3.3700 -3.6500 0.0000 Cl 0 0 0 0 0 0 -2.5300 -2.1900 0.0000 N 0 0 0 0 0 0 -3.3700 -1.7000 0.0000 C 0 0 0 0 0 0 -3.3700 -0.7300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 1 0 2 3 1 0 2 22 2 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 22 23 1 0 23 24 2 0 M END > (2495) R473677 > (2495) C17H13Cl3N4 > (2495) 379.67529296875 > (2495) > (2495) 32 > (2495) G > (2495) 3 > (2495) MyriaScreenII > (2495) http://myriascreen.com/ > (2495) n12c(NC(CC1c1c(cc(cc1)Cl)Cl)c1ccc(cc1)Cl)ncn2 > (2495) 7-(2,4-dichlorophenyl)-5-(4-chlorophenyl)-4H,5H,6H,7H-1,2,4-triazolo[1,5-a]1,3 -diazaperhydroine > (2495) 4 > (2495) 4 > (2495) 1 > (2495) -5.20039939880371 > (2495) 5.59964084625244 > (2495) 0 > (2495) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.6900 -0.7300 0.0000 N 0 0 0 0 0 0 -1.6900 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 -2.1900 0.0000 N 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 2.1900 0.0000 C 0 0 0 0 0 0 -0.8400 2.6800 0.0000 C 0 0 0 0 0 0 -1.6900 2.1900 0.0000 C 0 0 0 0 0 0 -1.6900 1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 3.6500 0.0000 Cl 0 0 0 0 0 0 0.8400 0.7300 0.0000 Cl 0 0 0 0 0 0 0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 0.8400 -3.1600 0.0000 C 0 0 0 0 0 0 1.6900 -3.6500 0.0000 C 0 0 0 0 0 0 2.5300 -3.1600 0.0000 C 0 0 0 0 0 0 2.5300 -2.1900 0.0000 C 0 0 0 0 0 0 1.6900 -1.7000 0.0000 C 0 0 0 0 0 0 3.3700 -3.6500 0.0000 C 0 0 0 0 0 0 -2.5300 -2.1900 0.0000 N 0 0 0 0 0 0 -3.3700 -1.7000 0.0000 C 0 0 0 0 0 0 -3.3700 -0.7300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 1 0 2 3 1 0 2 22 2 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 22 23 1 0 23 24 2 0 M END > (2496) R473685 > (2496) C18H16Cl2N4 > (2496) 359.257385253906 > (2496) > (2496) 32 > (2496) H > (2496) 3 > (2496) MyriaScreenII > (2496) http://myriascreen.com/ > (2496) n12c(NC(CC1c1c(cc(cc1)Cl)Cl)c1ccc(cc1)C)ncn2 > (2496) 7-(2,4-dichlorophenyl)-5-(4-methylphenyl)-4H,5H,6H,7H-1,2,4-triazolo[1,5-a]1,3 -diazaperhydroine > (2496) 4 > (2496) 4 > (2496) 1 > (2496) -5.21711778640747 > (2496) 5.65536880493164 > (2496) 0 > (2496) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -2.1100 -0.7300 0.0000 N 0 0 0 0 0 0 -2.1100 -1.7100 0.0000 C 0 0 0 0 0 0 -1.2700 -2.1900 0.0000 N 0 0 0 0 0 0 -0.4200 -1.7100 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 -1.2700 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2700 0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 2.1900 0.0000 C 0 0 0 0 0 0 -1.2700 2.6800 0.0000 C 0 0 0 0 0 0 -2.1100 2.1900 0.0000 C 0 0 0 0 0 0 -2.1100 1.2200 0.0000 C 0 0 0 0 0 0 -1.2700 3.6500 0.0000 Cl 0 0 0 0 0 0 0.4200 0.7300 0.0000 Cl 0 0 0 0 0 0 0.4200 -2.1900 0.0000 C 0 0 0 0 0 0 0.4200 -3.1700 0.0000 C 0 0 0 0 0 0 1.2700 -3.6500 0.0000 C 0 0 0 0 0 0 2.1100 -3.1700 0.0000 C 0 0 0 0 0 0 2.1100 -2.1900 0.0000 C 0 0 0 0 0 0 1.2700 -1.7100 0.0000 C 0 0 0 0 0 0 2.9500 -3.6500 0.0000 O 0 0 0 0 0 0 3.8000 -3.1700 0.0000 C 0 0 0 0 0 0 -2.9500 -2.1900 0.0000 N 0 0 0 0 0 0 -3.8000 -1.7100 0.0000 C 0 0 0 0 0 0 -3.8000 -0.7300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 25 1 0 2 3 1 0 2 23 2 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 23 24 1 0 24 25 2 0 M END > (2497) R473693 > (2497) C18H16Cl2N4O > (2497) 375.256805419922 > (2497) > (2497) 32 > (2497) A > (2497) 4 > (2497) MyriaScreenII > (2497) http://myriascreen.com/ > (2497) n12c(NC(CC1c1c(cc(cc1)Cl)Cl)c1ccc(cc1)OC)ncn2 > (2497) 1-[7-(2,4-dichlorophenyl)(4H,5H,6H,7H-1,2,4-triazolo[1,5-a]1,3-diazaperhydroin -5-yl)]-4-methoxybenzene > (2497) 5 > (2497) 4 > (2497) 1 > (2497) -5.0439076423645 > (2497) 4.9635796546936 > (2497) 1 > (2497) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.9700 0.0000 N 0 0 0 0 0 0 -1.2600 -1.9500 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4300 0.0000 N 0 0 0 0 0 0 0.4200 -1.9500 0.0000 C 0 0 0 0 0 0 0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 0.9700 0.0000 C 0 0 0 0 0 0 0.4200 1.9500 0.0000 C 0 0 0 0 0 0 -0.4200 2.4300 0.0000 C 0 0 0 0 0 0 -1.2600 1.9500 0.0000 C 0 0 0 0 0 0 -1.2600 0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 3.4100 0.0000 N 0 0 0 0 0 0 -1.2600 3.8900 0.0000 C 0 0 0 0 0 0 0.4200 3.8900 0.0000 C 0 0 0 0 0 0 1.2600 -2.4300 0.0000 C 0 0 0 0 0 0 1.2600 -3.4100 0.0000 C 0 0 0 0 0 0 2.1100 -3.8900 0.0000 C 0 0 0 0 0 0 2.9500 -3.4100 0.0000 C 0 0 0 0 0 0 2.9500 -2.4300 0.0000 C 0 0 0 0 0 0 2.1100 -1.9500 0.0000 C 0 0 0 0 0 0 -2.1100 -2.4300 0.0000 N 0 0 0 0 0 0 -2.9500 -1.9500 0.0000 C 0 0 0 0 0 0 -2.9500 -0.9700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 1 0 2 3 1 0 2 22 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 13 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 1 0 23 24 2 0 M END > (2498) R473758 > (2498) C19H21N5 > (2498) 319.409454345703 > (2498) > (2498) 32 > (2498) B > (2498) 4 > (2498) MyriaScreenII > (2498) http://myriascreen.com/ > (2498) n12c(NC(CC1c1ccc(cc1)N(C)C)c1ccccc1)ncn2 > (2498) dimethyl[4-(5-phenyl(4H,5H,6H,7H-1,2,4-triazolo[1,5-a]1,3-diazaperhydroin-7-yl ))phenyl]amine > (2498) 5 > (2498) 4 > (2498) 0 > (2498) -4.84864139556885 > (2498) 4.41537189483643 > (2498) 0 > (2498) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 36 0 0 0 0 0 0 0 0999 V2000 -1.5100 -0.9800 0.0000 N 0 0 0 0 0 0 -1.5100 -1.9600 0.0000 C 0 0 0 0 0 0 -0.6600 -2.4500 0.0000 N 0 0 0 0 0 0 0.1900 -1.9600 0.0000 C 0 0 0 0 0 0 0.1900 -0.9800 0.0000 C 0 0 0 0 0 0 -0.6600 -0.4900 0.0000 C 0 0 0 0 0 0 -0.6600 0.4900 0.0000 C 0 0 0 0 0 0 0.1900 0.9800 0.0000 C 0 0 0 0 0 0 0.1900 1.9600 0.0000 C 0 0 0 0 0 0 -0.6600 2.4500 0.0000 C 0 0 0 0 0 0 -1.5100 1.9600 0.0000 C 0 0 0 0 0 0 -1.5100 0.9800 0.0000 C 0 0 0 0 0 0 -0.6600 3.4300 0.0000 O 0 0 0 0 0 0 -1.5100 3.9200 0.0000 C 0 0 0 0 0 0 1.0400 -0.4900 0.0000 C 0 0 0 0 0 0 1.8900 -0.9800 0.0000 O 0 0 0 0 0 0 1.8900 -1.9600 0.0000 C 0 0 0 0 0 0 1.0400 -2.4500 0.0000 C 0 0 0 0 0 0 1.0400 -3.4300 0.0000 C 0 0 0 0 0 0 1.8900 -3.9200 0.0000 C 0 0 0 0 0 0 2.7400 -3.4300 0.0000 C 0 0 0 0 0 0 2.7400 -2.4500 0.0000 C 0 0 0 0 0 0 1.7300 0.2000 0.0000 C 0 0 0 0 0 0 2.7100 0.2000 0.0000 C 0 0 0 0 0 0 3.2000 1.0500 0.0000 C 0 0 0 0 0 0 2.7100 1.9000 0.0000 C 0 0 0 0 0 0 1.7300 1.9000 0.0000 C 0 0 0 0 0 0 1.2400 1.0500 0.0000 C 0 0 0 0 0 0 -2.3500 -2.4500 0.0000 N 0 0 0 0 0 0 -3.2000 -1.9600 0.0000 C 0 0 0 0 0 0 -3.2000 -0.9800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 31 1 0 2 3 1 0 2 29 2 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 1 0 15 23 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 29 30 1 0 30 31 2 0 M END > (2499) R473766 > (2499) C25H20N4O2 > (2499) 408.459564208984 > (2499) > (2499) 32 > (2499) C > (2499) 4 > (2499) MyriaScreenII > (2499) http://myriascreen.com/ > (2499) n12c(NC3=C(C1c1ccc(cc1)OC)C(Oc1c3cccc1)c1ccccc1)ncn2 > (2499) 4-methoxy-1-(6-phenyl(7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazolo[1,5-a]p yrimidin-7-yl))benzene > (2499) 6 > (2499) 4 > (2499) 0 > (2499) -5.58148241043091 > (2499) 5.64870643615723 > (2499) 2 > (2499) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.6900 -0.9700 0.0000 N 0 0 0 0 0 0 -1.6900 -1.9500 0.0000 C 0 0 0 0 0 0 -0.8400 -2.4300 0.0000 N 0 0 0 0 0 0 0.0000 -1.9500 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 1.9500 0.0000 C 0 0 0 0 0 0 -0.8400 2.4300 0.0000 C 0 0 0 0 0 0 -1.6900 1.9500 0.0000 C 0 0 0 0 0 0 -1.6900 0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 3.4100 0.0000 O 0 0 0 0 0 0 -1.6900 3.8900 0.0000 C 0 0 0 0 0 0 0.8400 -2.4300 0.0000 C 0 0 0 0 0 0 0.8400 -3.4100 0.0000 C 0 0 0 0 0 0 1.6900 -3.8900 0.0000 C 0 0 0 0 0 0 2.5300 -3.4100 0.0000 C 0 0 0 0 0 0 2.5300 -2.4300 0.0000 C 0 0 0 0 0 0 1.6900 -1.9500 0.0000 C 0 0 0 0 0 0 3.3700 -3.8900 0.0000 Cl 0 0 0 0 0 0 -2.5300 -2.4300 0.0000 N 0 0 0 0 0 0 -3.3700 -1.9500 0.0000 C 0 0 0 0 0 0 -3.3700 -0.9700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 1 0 2 3 1 0 2 22 2 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 22 23 1 0 23 24 2 0 M END > (2500) R473782 > (2500) C18H17ClN4O > (2500) 340.812042236328 > (2500) > (2500) 32 > (2500) D > (2500) 4 > (2500) MyriaScreenII > (2500) http://myriascreen.com/ > (2500) n12c(NC(CC1c1ccc(cc1)OC)c1ccc(cc1)Cl)ncn2 > (2500) 1-[5-(4-chlorophenyl)(4H,5H,6H,7H-1,2,4-triazolo[1,5-a]1,3-diazaperhydroin-7-y l)]-4-methoxybenzene > (2500) 5 > (2500) 4 > (2500) 0 > (2500) -4.81699514389038 > (2500) 4.47838258743286 > (2500) 1 > (2500) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.3300 -0.4800 0.0000 S 0 0 0 0 0 0 -4.1700 0.0000 0.0000 C 0 0 0 0 0 0 -4.1700 0.9700 0.0000 C 0 0 0 0 0 0 -2.5000 0.9700 0.0000 C 0 0 0 0 0 0 -2.5100 0.0000 0.0000 C 0 0 0 0 0 0 -1.6700 -0.4800 0.0000 S 0 0 0 0 0 0 -0.8400 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.0000 0.0000 C 0 0 0 0 0 0 1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 2.5000 0.0000 0.0000 C 0 0 0 0 0 0 2.5000 0.9600 0.0000 C 0 0 0 0 0 0 1.6700 1.4400 0.0000 C 0 0 0 0 0 0 0.8300 0.9600 0.0000 C 0 0 0 0 0 0 3.3300 1.4400 0.0000 O 0 0 0 0 0 0 4.1700 0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 -1.4400 0.0000 O 0 0 0 0 0 0 -1.6700 0.4800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 17 2 0 6 18 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 M END > (2501) R473790 > (2501) C12H11NO3S2 > (2501) 281.356292724609 > (2501) > (2501) 32 > (2501) E > (2501) 4 > (2501) MyriaScreenII > (2501) http://myriascreen.com/ > (2501) s1cccc1S(/N=C\c1ccc(cc1)OC)(=O)=O > (2501) 2-{[(1E)-2-(4-methoxyphenyl)-1-azavinyl]sulfonyl}thiophene > (2501) 4 > (2501) 4 > (2501) 1 > (2501) -4.14793920516968 > (2501) 3.15627813339233 > (2501) 3 > (2501) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 0.8700 0.7500 0.0000 N 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 N 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 2.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 N 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 0.7500 0.0000 O 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 15 1 0 12 13 1 0 12 14 2 0 15 16 1 0 15 17 2 0 M END > (2502) R474452 > (2502) C12H15N3O2 > (2502) 233.270126342773 > (2502) > (2502) 32 > (2502) F > (2502) 4 > (2502) MyriaScreenII > (2502) http://myriascreen.com/ > (2502) n1c(nc(cc1C)C)N\C=C(\C(C)=O)C(C)=O > (2502) 3-{[(4,6-dimethylpyrimidin-2-yl)amino]methylene}pentane-2,4-dione > (2502) 5 > (2502) 4 > (2502) 2 > (2502) -2.51815676689148 > (2502) -1.73946678638458 > (2502) 2 > (2502) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8200 -0.4700 0.0000 S 0 0 0 0 0 0 1.6400 0.0000 0.0000 C 0 0 0 0 0 0 1.6400 0.9500 0.0000 N 0 0 0 0 0 0 0.0000 0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 1.4200 0.0000 O 0 0 0 0 0 0 2.4600 1.4200 0.0000 C 0 0 0 0 0 0 3.2900 0.9500 0.0000 C 0 0 0 0 0 0 4.1100 1.4200 0.0000 C 0 0 0 0 0 0 4.1100 2.3700 0.0000 C 0 0 0 0 0 0 3.2900 2.8500 0.0000 C 0 0 0 0 0 0 2.4600 2.3700 0.0000 C 0 0 0 0 0 0 2.4600 -0.4700 0.0000 S 0 0 0 0 0 0 -0.8200 -0.4700 0.0000 C 0 0 0 0 0 0 -2.4600 -0.4700 0.0000 C 0 0 0 0 0 0 -2.4600 -1.4200 0.0000 C 0 0 0 0 0 0 -1.6400 -1.9000 0.0000 N 0 0 0 0 0 0 -0.8200 -1.4200 0.0000 C 0 0 0 0 0 0 0.0000 -1.9000 0.0000 O 0 0 0 0 0 0 -1.6400 -2.8500 0.0000 C 0 0 0 0 0 0 -3.2900 -1.9000 0.0000 C 0 0 0 0 0 0 -4.1100 -1.4200 0.0000 C 0 0 0 0 0 0 -4.1100 -0.4700 0.0000 C 0 0 0 0 0 0 -3.2900 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 2 0 2 3 1 0 3 4 1 0 3 13 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 24 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 20 1 0 18 19 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (2503) R488356 > (2503) C18H18N2O2S2 > (2503) 358.485198974609 > (2503) > (2503) 32 > (2503) G > (2503) 4 > (2503) MyriaScreenII > (2503) http://myriascreen.com/ > (2503) C1(/SC(N(C1=O)C1CCCCC1)=S)=C1/C(N(c2c1cccc2)C)=O > (2503) 3-cyclohexyl-5-(1-methyl-2-oxobenzo[d]azolin-3-ylidene)-2-thioxo-1,3-thiazolid in-4-one > (2503) 4 > (2503) 4 > (2503) 1 > (2503) -4.87750768661499 > (2503) 4.02309608459473 > (2503) 2 > (2503) 0 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -1.2300 0.4700 0.0000 C 0 0 0 0 0 0 -1.2300 -0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 -0.9400 0.0000 S 0 0 0 0 0 0 0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 0.4100 0.4700 0.0000 N 0 0 0 0 0 0 1.2300 0.9400 0.0000 C 0 0 0 0 0 0 1.2300 1.8900 0.0000 C 0 0 0 0 0 0 2.0400 2.3600 0.0000 N 0 0 0 0 0 0 2.8600 1.8900 0.0000 N 0 0 0 0 0 0 2.8600 0.9400 0.0000 C 0 0 0 0 0 0 3.6800 0.4700 0.0000 O 0 0 0 0 0 0 3.6800 2.3600 0.0000 C 0 0 0 0 0 0 4.5000 1.8900 0.0000 C 0 0 0 0 0 0 5.3100 2.3600 0.0000 C 0 0 0 0 0 0 5.3100 3.3000 0.0000 C 0 0 0 0 0 0 4.5000 3.7800 0.0000 C 0 0 0 0 0 0 3.6800 3.3000 0.0000 C 0 0 0 0 0 0 2.0400 3.3000 0.0000 C 0 0 0 0 0 0 0.4100 2.3600 0.0000 C 0 0 0 0 0 0 1.2300 -0.9400 0.0000 S 0 0 0 0 0 0 -2.0400 -0.9400 0.0000 C 0 0 0 0 0 0 -3.6800 -0.9400 0.0000 C 0 0 0 0 0 0 -3.6800 -1.8900 0.0000 C 0 0 0 0 0 0 -2.8600 -2.3600 0.0000 N 0 0 0 0 0 0 -2.0400 -1.8900 0.0000 C 0 0 0 0 0 0 -1.2300 -2.3600 0.0000 O 0 0 0 0 0 0 -2.8600 -3.3000 0.0000 C 0 0 0 0 0 0 -2.0400 -3.7800 0.0000 C 0 0 0 0 0 0 -4.5000 -2.3600 0.0000 C 0 0 0 0 0 0 -5.3100 -1.8900 0.0000 C 0 0 0 0 0 0 -5.3100 -0.9400 0.0000 C 0 0 0 0 0 0 -4.5000 -0.4700 0.0000 C 0 0 0 0 0 0 -2.0400 0.9400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 33 2 0 2 3 1 0 2 21 2 0 3 4 1 0 4 5 1 0 4 20 2 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 7 19 1 0 8 9 1 0 8 18 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 21 22 1 0 21 25 1 0 22 23 2 0 22 32 1 0 23 24 1 0 23 29 1 0 24 25 1 0 24 27 1 0 25 26 2 0 27 28 1 0 29 30 2 0 30 31 1 0 31 32 2 0 M END > (2504) R488542 > (2504) C24H20N4O3S2 > (2504) 476.579956054688 > (2504) > (2504) 32 > (2504) H > (2504) 4 > (2504) MyriaScreenII > (2504) http://myriascreen.com/ > (2504) C1(/C(SC(N1c1c(n(n(c1=O)c1ccccc1)C)C)=S)=C1\C(N(c2c1cccc2)CC)=O)=O > (2504) 3-(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))-5-(1-ethyl-2-oxobenzo[d]azol in-3-ylidene)-2-thioxo-1,3-thiazolidin-4-one > (2504) 7 > (2504) 4 > (2504) 1 > (2504) -5.39487504959106 > (2504) 3.78753662109375 > (2504) 3 > (2504) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.7700 -1.2100 0.0000 C 0 0 0 0 0 0 -3.7700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9300 0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 -1.2100 0.0000 C 0 0 0 0 0 0 -2.9300 -1.6900 0.0000 C 0 0 0 0 0 0 -1.2600 0.2400 0.0000 O 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -0.2400 0.0000 N 0 0 0 0 0 0 2.0900 0.2400 0.0000 C 0 0 0 0 0 0 2.9300 -0.2400 0.0000 C 0 0 0 0 0 0 3.7700 0.2400 0.0000 S 0 0 0 0 0 0 3.7700 1.2100 0.0000 C 0 0 0 0 0 0 2.9300 1.6900 0.0000 C 0 0 0 0 0 0 4.6000 -0.2400 0.0000 O 0 0 0 0 0 0 3.7700 -0.7200 0.0000 O 0 0 0 0 0 0 0.4200 1.2100 0.0000 O 0 0 0 0 0 0 -2.9300 1.2100 0.0000 Cl 0 0 0 0 0 0 -4.6000 -1.6900 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 3 4 2 0 3 19 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 18 2 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 1 0 13 16 2 0 13 17 2 0 14 15 1 0 M END > (2505) R490008 > (2505) C12H13Cl2NO4S > (2505) 338.210968017578 > (2505) > (2505) 32 > (2505) A > (2505) 5 > (2505) MyriaScreenII > (2505) http://myriascreen.com/ > (2505) c1(cc(c(cc1)OCC(NC1CS(CC1)(=O)=O)=O)Cl)Cl > (2505) 2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide > (2505) 5 > (2505) 4 > (2505) 4 > (2505) -3.48652338981628 > (2505) 0.796178221702576 > (2505) 4 > (2505) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 N 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 O 0 0 0 0 0 0 0.0000 -2.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -2.5000 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 23 2 0 3 4 1 0 4 5 2 0 4 22 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 13 21 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (2506) R491802 > (2506) C18H17N3OS > (2506) 323.418609619141 > (2506) > (2506) 32 > (2506) B > (2506) 5 > (2506) MyriaScreenII > (2506) http://myriascreen.com/ > (2506) N1C(NC(=C(C1c1ccccc1)C(Nc1ccccc1)=O)C)=S > (2506) (4-methyl-6-phenyl-2-thioxo(1,3,6-trihydropyrimidin-5-yl))-N-benzamide > (2506) 4 > (2506) 4 > (2506) 1 > (2506) -4.62679290771484 > (2506) 4.48175811767578 > (2506) 1 > (2506) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 -2.6800 0.0000 C 0 0 0 0 0 0 0.0000 -3.1600 0.0000 O 0 0 0 0 0 0 0.8400 -2.6800 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 N 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 1.7000 0.0000 C 0 0 0 0 0 0 -1.6900 2.6800 0.0000 C 0 0 0 0 0 0 -0.8400 3.1600 0.0000 C 0 0 0 0 0 0 0.0000 2.6800 0.0000 C 0 0 0 0 0 0 -2.5300 3.1600 0.0000 Br 0 0 0 0 0 0 1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 2.5300 -1.7000 0.0000 N 0 0 0 0 0 0 1.6900 -3.1600 0.0000 N 0 0 0 0 0 0 -1.6900 -3.1600 0.0000 C 0 0 0 0 0 0 -2.5300 -2.6800 0.0000 C 0 0 0 0 0 0 -2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 -1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 -0.2400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 3 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 M END > (2507) R491969 > (2507) C18H14BrN3O2 > (2507) 384.232177734375 > (2507) > (2507) 32 > (2507) C > (2507) 5 > (2507) MyriaScreenII > (2507) http://myriascreen.com/ > (2507) C12=C(OC(=C(C1c1c[nH]c3c1cc(cc3)Br)C#N)N)CCCC2=O > (2507) 2-amino-4-(5-bromoindol-3-yl)-5-oxo-4H-6,7,8-trihydrochromene-3-carbonitrile > (2507) 5 > (2507) 4 > (2507) 1 > (2507) -4.28852128982544 > (2507) 3.01207208633423 > (2507) 2 > (2507) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -3.6600 0.4700 0.0000 S 0 0 0 0 0 0 -4.4800 0.9400 0.0000 C 0 0 0 0 0 0 -4.4800 1.8800 0.0000 C 0 0 0 0 0 0 -2.8500 1.8800 0.0000 C 0 0 0 0 0 0 -2.8500 0.9400 0.0000 C 0 0 0 0 0 0 -2.0400 0.4700 0.0000 C 0 0 0 0 0 0 -1.2200 0.9400 0.0000 C 0 0 0 0 0 0 -1.2200 1.8800 0.0000 C 0 0 0 0 0 0 -0.4100 2.3500 0.0000 N 0 0 0 0 0 0 -0.4100 0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 -0.4700 0.0000 N 0 0 0 0 0 0 1.2200 -0.4700 0.0000 C 0 0 0 0 0 0 1.2200 0.4700 0.0000 C 0 0 0 0 0 0 0.4000 0.9400 0.0000 S 0 0 0 0 0 0 2.0300 -0.9400 0.0000 C 0 0 0 0 0 0 2.8500 -0.4700 0.0000 C 0 0 0 0 0 0 3.6600 -0.9400 0.0000 C 0 0 0 0 0 0 3.6600 -1.8800 0.0000 C 0 0 0 0 0 0 2.8500 -2.3500 0.0000 C 0 0 0 0 0 0 2.0300 -1.8800 0.0000 C 0 0 0 0 0 0 4.4800 -0.4700 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 3 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 M END > (2508) R492019 > (2508) C16H9ClN2S2 > (2508) 328.845642089844 > (2508) > (2508) 32 > (2508) D > (2508) 5 > (2508) MyriaScreenII > (2508) http://myriascreen.com/ > (2508) s1cccc1/C=C(/C#N)c1nc(cs1)c1cc(ccc1)Cl > (2508) (2E)-2-[4-(3-chlorophenyl)(1,3-thiazol-2-yl)]-3-(2-thienyl)prop-2-enenitrile > (2508) 2 > (2508) 4 > (2508) 3 > (2508) -4.92898035049438 > (2508) 4.95721673965454 > (2508) 0 > (2508) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -2.1100 0.4900 0.0000 C 0 0 0 0 0 0 -2.1100 -0.4900 0.0000 N 0 0 0 0 0 0 -1.2700 -0.9700 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 0.9700 0.0000 C 0 0 0 0 0 0 1.2700 0.4900 0.0000 C 0 0 0 0 0 0 1.2700 -0.4900 0.0000 C 0 0 0 0 0 0 0.4200 -0.9700 0.0000 O 0 0 0 0 0 0 2.1100 -0.9700 0.0000 N 0 0 0 0 0 0 2.1100 0.9700 0.0000 C 0 0 0 0 0 0 2.9500 0.4900 0.0000 N 0 0 0 0 0 0 0.4200 1.9500 0.0000 C 0 0 0 0 0 0 1.2700 2.4400 0.0000 C 0 0 0 0 0 0 1.2700 3.4100 0.0000 C 0 0 0 0 0 0 0.4200 3.9000 0.0000 N 0 0 0 0 0 0 -0.4200 3.4100 0.0000 C 0 0 0 0 0 0 -0.4200 2.4400 0.0000 C 0 0 0 0 0 0 -1.2700 -1.9500 0.0000 C 0 0 0 0 0 0 -2.1100 -2.4400 0.0000 C 0 0 0 0 0 0 -2.1100 -3.4100 0.0000 C 0 0 0 0 0 0 -1.2700 -3.9000 0.0000 C 0 0 0 0 0 0 -0.4200 -3.4100 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4400 0.0000 C 0 0 0 0 0 0 -2.9500 0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 3 4 1 0 3 19 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 6 13 1 0 7 8 2 0 7 11 1 0 8 9 1 0 8 10 1 0 11 12 3 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (2509) R492167 > (2509) C19H15N5O > (2509) 329.361206054688 > (2509) > (2509) 32 > (2509) E > (2509) 5 > (2509) MyriaScreenII > (2509) http://myriascreen.com/ > (2509) c1(nn(c2c1C(C(=C(O2)N)C#N)c1ccncc1)c1ccccc1)C > (2509) 6-amino-3-methyl-1-phenyl-4-(4-pyridyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitril e > (2509) 6 > (2509) 4 > (2509) 0 > (2509) -4.18407678604126 > (2509) 2.42810297012329 > (2509) 1 > (2509) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 1.5000 0.0000 N 0 0 0 0 0 0 1.7300 2.5000 0.0000 C 0 0 0 0 0 0 0.8700 3.0000 0.0000 C 0 0 0 0 0 0 2.6000 3.0000 0.0000 O 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 N 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 O 0 0 0 0 0 0 -0.8700 -3.0000 0.0000 O 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 3.0000 0.0000 C 0 0 0 0 0 0 -2.6000 3.0000 0.0000 O 0 0 0 0 0 0 -3.4600 2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 O 0 0 0 0 0 0 -3.4600 1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 5 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 2 0 17 18 2 0 18 19 1 0 18 23 1 0 19 20 2 0 19 21 1 0 21 22 1 0 23 24 1 0 M CHG 2 14 1 15 -1 M END > (2510) R492868 > (2510) C17H16N2O5 > (2510) 328.324523925781 > (2510) > (2510) 32 > (2510) F > (2510) 5 > (2510) MyriaScreenII > (2510) http://myriascreen.com/ > (2510) c12c(C(NC(C1)=O)c1cccc(c1)[N+]([O-])=O)cc(c(c2)OC)OC > (2510) 6,7-dimethoxy-1-(3-nitrophenyl)-1,2,4-trihydroisoquinolin-3-one > (2510) 7 > (2510) 4 > (2510) 3 > (2510) -4.23698282241821 > (2510) 3.12417244911194 > (2510) 5 > (2510) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.4300 2.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 1.5000 0.0000 N 0 0 0 0 0 0 2.1700 2.5000 0.0000 C 0 0 0 0 0 0 1.3000 3.0000 0.0000 C 0 0 0 0 0 0 3.0300 3.0000 0.0000 O 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -3.0000 0.0000 Cl 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 3.0000 0.0000 C 0 0 0 0 0 0 -2.1700 3.0000 0.0000 O 0 0 0 0 0 0 -3.0300 2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 O 0 0 0 0 0 0 -3.0300 1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 5 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 16 17 1 0 16 21 1 0 17 18 2 0 17 19 1 0 19 20 1 0 21 22 1 0 M END > (2511) R492884 > (2511) C17H16ClNO3 > (2511) 317.771667480469 > (2511) > (2511) 32 > (2511) G > (2511) 5 > (2511) MyriaScreenII > (2511) http://myriascreen.com/ > (2511) c12c(C(NC(C1)=O)c1ccc(cc1)Cl)cc(c(c2)OC)OC > (2511) 1-(4-chlorophenyl)-6,7-dimethoxy-1,2,4-trihydroisoquinolin-3-one > (2511) 4 > (2511) 4 > (2511) 2 > (2511) -4.46888208389282 > (2511) 3.93642044067383 > (2511) 3 > (2511) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 31 0 0 0 0 0 0 0 0999 V2000 -5.2200 -0.4800 0.0000 C 0 0 0 0 0 0 -5.2200 0.4800 0.0000 C 0 0 0 0 0 0 -4.3800 0.9700 0.0000 C 0 0 0 0 0 0 -3.5400 0.4800 0.0000 C 0 0 0 0 0 0 -3.5400 -0.4800 0.0000 C 0 0 0 0 0 0 -4.3800 -0.9700 0.0000 C 0 0 0 0 0 0 -3.9100 0.0300 0.0000 C 0 0 0 0 0 0 -2.6200 -0.7800 0.0000 C 0 0 0 0 0 0 -2.0500 0.0000 0.0000 N 0 0 0 0 0 0 -2.6200 0.7800 0.0000 C 0 0 0 0 0 0 -2.3200 1.7100 0.0000 O 0 0 0 0 0 0 -1.0800 0.0000 0.0000 C 0 0 0 0 0 0 -0.6000 -0.8400 0.0000 C 0 0 0 0 0 0 0.3700 -0.8400 0.0000 C 0 0 0 0 0 0 0.8600 0.0000 0.0000 C 0 0 0 0 0 0 0.3700 0.8400 0.0000 C 0 0 0 0 0 0 -0.6000 0.8400 0.0000 C 0 0 0 0 0 0 1.8300 0.0000 0.0000 S 0 0 0 0 0 0 2.3100 -0.8400 0.0000 N 0 0 0 0 0 0 1.8300 -1.6800 0.0000 C 0 0 0 0 0 0 2.3100 -2.5200 0.0000 S 0 0 0 0 0 0 1.8300 -3.3600 0.0000 C 0 0 0 0 0 0 0.8600 -3.3600 0.0000 C 0 0 0 0 0 0 0.8600 -1.6800 0.0000 N 0 0 0 0 0 0 2.3100 0.8400 0.0000 O 0 0 0 0 0 0 1.3400 -0.8400 0.0000 O 0 0 0 0 0 0 -2.3200 -1.7100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 8 27 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 18 25 2 0 18 26 2 0 19 20 1 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (2512) R493244 > (2512) C18H15N3O4S2 > (2512) 401.466918945313 > (2512) > (2512) 32 > (2512) H > (2512) 5 > (2512) MyriaScreenII > (2512) http://myriascreen.com/ > (2512) C1=CC2C3C(C1C2)C(N(C3=O)c1ccc(cc1)S(Nc1sccn1)(=O)=O)=O > (2512) 4-{4-[(1,3-thiazol-2-ylamino)sulfonyl]phenyl}-4-azatricyclo[5.2.1.0<2,6>]dec-8 -ene-3,5-dione > (2512) 7 > (2512) 4 > (2512) 0 > (2512) -4.65554571151733 > (2512) 3.22255325317383 > (2512) 4 > (2512) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 N 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 N 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 3 0 12 13 3 0 14 15 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > (2513) R493929 > (2513) C17H15N3 > (2513) 261.326324462891 > (2513) > (2513) 32 > (2513) A > (2513) 6 > (2513) MyriaScreenII > (2513) http://myriascreen.com/ > (2513) c12c(n(\c(cc1)=C\C=C(/C#N)C#N)CC)ccc(c2)C > (2513) [2-(1-ethyl-6-methyl-2-hydroquinolylidene)ethylidene]methane-1,1-dicarbonitril e > (2513) 3 > (2513) 4 > (2513) 2 > (2513) -4.38592338562012 > (2513) 3.63199925422668 > (2513) 0 > (2513) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.5000 0.0000 N 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 O 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 O 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 1 0 4 13 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 1 0 13 14 1 0 13 15 1 0 M END > (2514) R493953 > (2514) C11H18N2O3 > (2514) 226.275604248047 > (2514) > (2514) 32 > (2514) B > (2514) 6 > (2514) MyriaScreenII > (2514) http://myriascreen.com/ > (2514) N1C(NC(C(=C1C)C(OCC)=O)C(C)C)=O > (2514) ethyl 4-methyl-6-(methylethyl)-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate > (2514) 5 > (2514) 4 > (2514) 4 > (2514) -3.6080858707428 > (2514) 2.59097862243652 > (2514) 3 > (2514) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 2.9600 0.4900 0.0000 N 0 0 0 0 0 0 2.1100 0.9700 0.0000 C 0 0 0 0 0 0 2.1100 1.9500 0.0000 C 0 0 0 0 0 0 3.8000 1.9500 0.0000 C 0 0 0 0 0 0 3.8000 0.9700 0.0000 C 0 0 0 0 0 0 4.6400 0.4900 0.0000 O 0 0 0 0 0 0 1.2700 2.4400 0.0000 N 0 0 0 0 0 0 0.4300 1.9500 0.0000 C 0 0 0 0 0 0 -0.4200 2.4400 0.0000 C 0 0 0 0 0 0 -1.2600 1.9500 0.0000 C 0 0 0 0 0 0 -2.1100 2.4400 0.0000 C 0 0 0 0 0 0 -2.9500 1.9500 0.0000 C 0 0 0 0 0 0 -2.9500 0.9700 0.0000 C 0 0 0 0 0 0 -2.1100 0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 0.9700 0.0000 C 0 0 0 0 0 0 -3.8000 0.4900 0.0000 O 0 0 0 0 0 0 -4.6400 0.9700 0.0000 C 0 0 0 0 0 0 -3.8000 2.4400 0.0000 O 0 0 0 0 0 0 -4.6400 1.9500 0.0000 C 0 0 0 0 0 0 1.2700 0.4900 0.0000 O 0 0 0 0 0 0 2.9600 -0.4900 0.0000 C 0 0 0 0 0 0 3.8000 -0.9700 0.0000 C 0 0 0 0 0 0 3.8100 -1.9500 0.0000 C 0 0 0 0 0 0 2.9700 -2.4400 0.0000 C 0 0 0 0 0 0 2.1200 -1.9500 0.0000 C 0 0 0 0 0 0 2.1200 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 18 19 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (2515) R494003 > (2515) C20H22N2O4 > (2515) 354.40576171875 > (2515) > (2515) 32 > (2515) C > (2515) 6 > (2515) MyriaScreenII > (2515) http://myriascreen.com/ > (2515) N1(C(C(CC1=O)NCCc1cc(c(cc1)OC)OC)=O)c1ccccc1 > (2515) 3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-1-phenylazolidine-2,5-dione > (2515) 6 > (2515) 4 > (2515) 6 > (2515) -3.80183124542236 > (2515) 0.687741994857788 > (2515) 4 > (2515) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.4300 -4.2500 0.0000 C 0 0 0 0 0 0 0.4300 -3.7500 0.0000 C 0 0 0 0 0 0 0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -3.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 S 0 0 0 0 0 0 0.4300 -0.7500 0.0000 N 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.7500 0.0000 O 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -2.2500 0.0000 O 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 O 0 0 0 0 0 0 0.4300 -1.7500 0.0000 O 0 0 0 0 0 0 -0.4300 -5.2500 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 20 2 0 7 21 2 0 8 9 1 0 8 14 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (2516) R494011 > (2516) C15H14FNO4S > (2516) 323.344909667969 > (2516) > (2516) 32 > (2516) D > (2516) 6 > (2516) MyriaScreenII > (2516) http://myriascreen.com/ > (2516) c1(ccc(cc1)S(N(C(OCC)=O)c1ccccc1)(=O)=O)F > (2516) ethoxy-N-[(4-fluorophenyl)sulfonyl]-N-benzamide > (2516) 5 > (2516) 4 > (2516) 2 > (2516) -4.0017204284668 > (2516) 1.99064993858337 > (2516) 4 > (2516) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -2.9700 -1.7100 0.0000 C 0 0 0 0 0 0 -2.9700 -2.6900 0.0000 C 0 0 0 0 0 0 -2.1200 -3.1800 0.0000 C 0 0 0 0 0 0 -1.2700 -2.6900 0.0000 C 0 0 0 0 0 0 -1.2700 -1.7100 0.0000 C 0 0 0 0 0 0 -2.1200 -1.2200 0.0000 C 0 0 0 0 0 0 0.4200 -1.7100 0.0000 N 0 0 0 0 0 0 0.4200 -2.6900 0.0000 C 0 0 0 0 0 0 -0.4200 -3.1800 0.0000 N 0 0 0 0 0 0 1.2700 -3.1800 0.0000 C 0 0 0 0 0 0 2.1200 -2.6900 0.0000 C 0 0 0 0 0 0 2.1200 -1.7100 0.0000 C 0 0 0 0 0 0 1.2700 -1.2200 0.0000 C 0 0 0 0 0 0 1.2700 -0.2400 0.0000 N 0 0 0 0 0 0 2.1200 0.2400 0.0000 C 0 0 0 0 0 0 2.1200 1.2200 0.0000 C 0 0 0 0 0 0 1.2700 1.7100 0.0000 N 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2700 2.6900 0.0000 C 0 0 0 0 0 0 2.1200 3.1800 0.0000 N 0 0 0 0 0 0 2.1200 4.1600 0.0000 C 0 0 0 0 0 0 1.2700 4.6500 0.0000 C 0 0 0 0 0 0 0.4200 4.1600 0.0000 C 0 0 0 0 0 0 0.4200 3.1800 0.0000 N 0 0 0 0 0 0 -0.4200 4.6500 0.0000 C 0 0 0 0 0 0 2.9700 4.6500 0.0000 C 0 0 0 0 0 0 2.9700 -3.1800 0.0000 C 0 0 0 0 0 0 1.2700 -4.1600 0.0000 C 0 0 0 0 0 0 2.1200 -4.6500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 13 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 29 1 0 11 12 1 0 11 28 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 20 1 0 18 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 24 26 1 0 29 30 3 0 M END > (2517) R495700 > (2517) C23H23N7 > (2517) 397.482788085938 > (2517) > (2517) 32 > (2517) E > (2517) 6 > (2517) MyriaScreenII > (2517) http://myriascreen.com/ > (2517) c1ccc2c(c1)n1c(n2)c(c(cc1N1CCN(CC1)c1nc(cc(n1)C)C)C)C#N > (2517) 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazinyl]-2-methyl-5-hydropyridino[1,2-a]b enzimidazolecarbonitrile > (2517) 7 > (2517) 4 > (2517) 0 > (2517) -5.2733359336853 > (2517) 4.00249147415161 > (2517) 0 > (2517) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 31 0 0 0 0 0 0 0 0999 V2000 -4.7600 1.2500 0.0000 C 0 0 0 0 0 0 -4.7600 0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 4.7600 -1.2500 0.0000 C 0 0 0 0 0 0 4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 5.6300 -1.7500 0.0000 N 0 0 0 0 0 0 6.5000 -1.2500 0.0000 O 0 0 0 0 0 0 5.6300 -2.7500 0.0000 O 0 0 0 0 0 0 1.3000 -1.2500 0.0000 N 0 0 0 0 0 0 2.1700 -1.7500 0.0000 O 0 0 0 0 0 0 0.4300 -1.7500 0.0000 O 0 0 0 0 0 0 -1.3000 1.2500 0.0000 N 0 0 0 0 0 0 -2.1700 1.7500 0.0000 O 0 0 0 0 0 0 -0.4300 1.7500 0.0000 O 0 0 0 0 0 0 -5.6300 1.7500 0.0000 N 0 0 0 0 0 0 -6.5000 1.2500 0.0000 O 0 0 0 0 0 0 -5.6300 2.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 8 25 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 22 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 19 21 2 0 22 23 1 0 22 24 2 0 25 26 2 0 25 27 1 0 28 29 2 0 28 30 1 0 M CHG 4 19 1 20 -1 22 1 23 -1 M CHG 4 25 1 27 -1 28 1 30 -1 M END > (2518) R496057 > (2518) C18H14N4O8 > (2518) 414.331329345703 > (2518) > (2518) 32 > (2518) F > (2518) 6 > (2518) MyriaScreenII > (2518) http://myriascreen.com/ > (2518) c1(ccc(cc1)/C=C(\CC\C(=C\c1ccc(cc1)[N+]([O-])=O)[N+]([O-])=O)[N+](=O)[O-])[N+](=O)[O-] > (2518) 4-[(1Z,5Z)-2,5-dinitro-6-(4-nitrophenyl)hexa-1,5-dienyl]-1-nitrobenzene > (2518) 12 > (2518) 4 > (2518) 3 > (2518) -5.07370376586914 > (2518) 4.8639554977417 > (2518) 8 > (2518) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -4.3300 -1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -2.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 O 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7500 0.0000 N 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.7500 0.0000 C 0 0 0 0 0 0 4.3300 1.2500 0.0000 N 0 0 0 0 0 0 5.2000 0.7500 0.0000 C 0 0 0 0 0 0 4.3300 2.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.7500 0.0000 O 0 0 0 0 0 0 -5.2000 -2.2500 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 20 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 17 19 1 0 M END > (2519) R496227 > (2519) C16H17BrN2O2 > (2519) 349.227264404297 > (2519) > (2519) 32 > (2519) G > (2519) 6 > (2519) MyriaScreenII > (2519) http://myriascreen.com/ > (2519) c1(ccc(cc1)OCC(Nc1ccc(cc1)N(C)C)=O)Br > (2519) N-[4-(dimethylamino)phenyl]-2-(4-bromophenoxy)acetamide > (2519) 4 > (2519) 4 > (2519) 2 > (2519) -4.51625061035156 > (2519) 3.99134039878845 > (2519) 2 > (2519) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.9200 0.4800 0.0000 N 0 0 0 0 0 0 -2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 -0.9600 0.0000 N 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 0.9600 0.0000 C 0 0 0 0 0 0 -2.0900 1.9300 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 1.2500 -0.9600 0.0000 Br 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 2.0900 0.4800 0.0000 C 0 0 0 0 0 0 2.9200 0.9600 0.0000 C 0 0 0 0 0 0 3.7600 0.4800 0.0000 C 0 0 0 0 0 0 2.9200 1.9300 0.0000 C 0 0 0 0 0 0 -2.0900 -1.9300 0.0000 C 0 0 0 0 0 0 -3.7600 -0.9600 0.0000 O 0 0 0 0 0 0 -3.7600 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 17 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 M END > (2520) R496987 > (2520) C12H17BrN4O2 > (2520) 329.196746826172 > (2520) > (2520) 32 > (2520) H > (2520) 6 > (2520) MyriaScreenII > (2520) http://myriascreen.com/ > (2520) n1(c(n(c2c(c1=O)n(c(n2)Br)CCC(C)C)C)=O)C > (2520) 8-bromo-1,3-dimethyl-7-(3-methylbutyl)-1,3,7-trihydropurine-2,6-dione > (2520) 6 > (2520) 4 > (2520) 3 > (2520) -4.03514242172241 > (2520) 2.48740100860596 > (2520) 2 > (2520) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.1300 -1.2300 0.0000 C 0 0 0 0 0 0 0.9400 -1.8400 0.0000 C 0 0 0 0 0 0 1.8700 -1.4400 0.0000 N 0 0 0 0 0 0 2.0000 -0.4600 0.0000 C 0 0 0 0 0 0 2.8100 0.1400 0.0000 S 0 0 0 0 0 0 2.4800 1.0800 0.0000 C 0 0 0 0 0 0 1.5100 1.0800 0.0000 N 0 0 0 0 0 0 1.1900 0.1400 0.0000 N 0 0 0 0 0 0 3.0500 1.9300 0.0000 C 0 0 0 0 0 0 2.6200 2.8200 0.0000 C 0 0 0 0 0 0 4.0500 1.8400 0.0000 C 0 0 0 0 0 0 0.8100 -2.8200 0.0000 O 0 0 0 0 0 0 0.2500 -0.2200 0.0000 C 0 0 0 0 0 0 -0.5600 0.3500 0.0000 C 0 0 0 0 0 0 -1.4800 -0.0600 0.0000 C 0 0 0 0 0 0 -1.5900 -1.0300 0.0000 C 0 0 0 0 0 0 -0.7800 -1.6400 0.0000 C 0 0 0 0 0 0 -2.3200 0.5100 0.0000 N 0 0 0 0 0 0 -3.2400 0.1100 0.0000 C 0 0 0 0 0 0 -4.0500 0.6700 0.0000 C 0 0 0 0 0 0 -3.3200 -0.9100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 17 2 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 1 0 9 11 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 18 19 1 0 19 20 1 0 19 21 2 0 M END > (2521) ST065902 > (2521) C14H16N4O2S > (2521) 304.372802734375 > (2521) > (2521) 32 > (2521) A > (2521) 7 > (2521) MyriaScreenII > (2521) http://myriascreen.com/ > (2521) c1(C(Nc2sc(C(C)C)nn2)=O)ccc(NC(C)=O)cc1 > (2521) N-(4-{N-[5-(methylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl}phenyl)acetamide > (2521) 6 > (2521) 4 > (2521) 1 > (2521) -3.65225386619568 > (2521) 1.45297837257385 > (2521) 2 > (2521) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.4500 -1.8600 0.0000 C 0 0 0 0 0 0 1.3200 -2.3600 0.0000 C 0 0 0 0 0 0 2.1900 -1.8600 0.0000 N 0 0 0 0 0 0 2.1900 -0.8500 0.0000 C 0 0 0 0 0 0 2.9300 -0.1700 0.0000 S 0 0 0 0 0 0 2.5300 0.7200 0.0000 C 0 0 0 0 0 0 1.5400 0.6300 0.0000 N 0 0 0 0 0 0 1.3200 -0.3500 0.0000 N 0 0 0 0 0 0 3.0400 1.6100 0.0000 C 0 0 0 0 0 0 2.5300 2.4700 0.0000 C 0 0 0 0 0 0 3.0200 3.3400 0.0000 C 0 0 0 0 0 0 1.5400 2.4700 0.0000 C 0 0 0 0 0 0 1.3200 -3.3400 0.0000 O 0 0 0 0 0 0 -0.4200 -2.3400 0.0000 C 0 0 0 0 0 0 -1.2900 -1.8300 0.0000 C 0 0 0 0 0 0 -1.2900 -0.8500 0.0000 C 0 0 0 0 0 0 -0.4200 -0.3500 0.0000 C 0 0 0 0 0 0 0.4500 -0.8500 0.0000 C 0 0 0 0 0 0 -0.4200 0.6300 0.0000 O 0 0 0 0 0 0 0.4500 1.1400 0.0000 C 0 0 0 0 0 0 -2.1700 -2.3400 0.0000 O 0 0 0 0 0 0 -3.0400 -1.8100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 18 1 0 2 3 1 0 2 13 2 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 12 1 0 14 15 1 0 15 16 2 0 15 21 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 21 22 1 0 M END > (2522) ST065916 > (2522) C15H19N3O3S > (2522) 321.400268554688 > (2522) > (2522) 32 > (2522) B > (2522) 7 > (2522) MyriaScreenII > (2522) http://myriascreen.com/ > (2522) c1(C(Nc2sc(CC(C)C)nn2)=O)cc(cc(c1)OC)OC > (2522) (3,5-dimethoxyphenyl)-N-[5-(2-methylpropyl)(1,3,4-thiadiazol-2-yl)]carboxamide > (2522) 6 > (2522) 4 > (2522) 4 > (2522) -4.16219711303711 > (2522) 2.70336866378784 > (2522) 3 > (2522) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 2.1900 -0.8400 0.0000 C 0 0 0 0 0 0 2.9400 -0.1600 0.0000 S 0 0 0 0 0 0 2.5300 0.7500 0.0000 C 0 0 0 0 0 0 1.5400 0.6400 0.0000 N 0 0 0 0 0 0 1.3200 -0.3400 0.0000 N 0 0 0 0 0 0 3.0300 1.6100 0.0000 C 0 0 0 0 0 0 2.5300 2.4900 0.0000 C 0 0 0 0 0 0 3.0300 3.3400 0.0000 C 0 0 0 0 0 0 1.5300 2.4900 0.0000 C 0 0 0 0 0 0 2.1900 -1.8300 0.0000 N 0 0 0 0 0 0 1.3100 -2.3300 0.0000 C 0 0 0 0 0 0 0.4400 -1.8300 0.0000 C 0 0 0 0 0 0 -0.4200 -2.3300 0.0000 C 0 0 0 0 0 0 -1.2900 -1.8300 0.0000 C 0 0 0 0 0 0 -1.2900 -0.8400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.3400 0.0000 C 0 0 0 0 0 0 0.4400 -0.8400 0.0000 C 0 0 0 0 0 0 -2.1700 -2.3300 0.0000 O 0 0 0 0 0 0 -3.0300 -1.8300 0.0000 C 0 0 0 0 0 0 1.3100 -3.3400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 10 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 7 9 1 0 10 11 1 0 11 12 1 0 11 20 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 18 19 1 0 M END > (2523) ST065917 > (2523) C14H17N3O2S > (2523) 291.373992919922 > (2523) > (2523) 32 > (2523) C > (2523) 7 > (2523) MyriaScreenII > (2523) http://myriascreen.com/ > (2523) c1(sc(CC(C)C)nn1)NC(c1cc(ccc1)OC)=O > (2523) (3-methoxyphenyl)-N-[5-(2-methylpropyl)(1,3,4-thiadiazol-2-yl)]carboxamide > (2523) 5 > (2523) 4 > (2523) 4 > (2523) -4.11424398422241 > (2523) 2.93878364562988 > (2523) 2 > (2523) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 1.0100 -1.3100 0.0000 C 0 0 0 0 0 0 0.3500 -2.0500 0.0000 S 0 0 0 0 0 0 -0.5500 -1.6500 0.0000 C 0 0 0 0 0 0 -0.4500 -0.6600 0.0000 N 0 0 0 0 0 0 0.5200 -0.4500 0.0000 N 0 0 0 0 0 0 -1.4200 -2.1800 0.0000 N 0 0 0 0 0 0 -2.3100 -1.6800 0.0000 C 0 0 0 0 0 0 -3.1500 -2.2100 0.0000 C 0 0 0 0 0 0 -2.6400 -3.0400 0.0000 C 0 0 0 0 0 0 -4.0200 -2.7300 0.0000 C 0 0 0 0 0 0 -3.6900 -1.3400 0.0000 C 0 0 0 0 0 0 -2.3500 -0.6900 0.0000 O 0 0 0 0 0 0 2.0200 -1.3100 0.0000 C 0 0 0 0 0 0 2.5100 -0.4100 0.0000 C 0 0 0 0 0 0 3.5200 -0.4100 0.0000 C 0 0 0 0 0 0 4.0200 0.4500 0.0000 C 0 0 0 0 0 0 3.5200 1.3200 0.0000 C 0 0 0 0 0 0 2.5400 1.3200 0.0000 C 0 0 0 0 0 0 2.0200 0.4500 0.0000 C 0 0 0 0 0 0 4.0200 2.2100 0.0000 O 0 0 0 0 0 0 3.5200 3.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 13 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 1 0 8 10 1 0 8 11 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 M END > (2524) ST065943 > (2524) C15H19N3O2S > (2524) 305.40087890625 > (2524) > (2524) 32 > (2524) D > (2524) 7 > (2524) MyriaScreenII > (2524) http://myriascreen.com/ > (2524) c1(sc(NC(C(C)(C)C)=O)nn1)Cc1ccc(OC)cc1 > (2524) N-{5-[(4-methoxyphenyl)methyl](1,3,4-thiadiazol-2-yl)}-2,2-dimethylpropanamide > (2524) 5 > (2524) 4 > (2524) 1 > (2524) -4.50673246383667 > (2524) 4.00584411621094 > (2524) 2 > (2524) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 1.3100 -0.7900 0.0000 C 0 0 0 0 0 0 2.2100 -0.3900 0.0000 S 0 0 0 0 0 0 2.1000 0.6400 0.0000 C 0 0 0 0 0 0 1.1500 0.7900 0.0000 N 0 0 0 0 0 0 0.6500 -0.0600 0.0000 N 0 0 0 0 0 0 2.8400 1.2900 0.0000 C 0 0 0 0 0 0 2.5900 2.2700 0.0000 O 0 0 0 0 0 0 3.3300 2.9300 0.0000 C 0 0 0 0 0 0 1.0100 -1.7400 0.0000 N 0 0 0 0 0 0 0.0300 -1.9400 0.0000 C 0 0 0 0 0 0 -0.6800 -1.2000 0.0000 C 0 0 0 0 0 0 -1.6700 -1.4100 0.0000 C 0 0 0 0 0 0 -2.3200 -0.6800 0.0000 C 0 0 0 0 0 0 -2.0200 0.2700 0.0000 C 0 0 0 0 0 0 -1.0600 0.4700 0.0000 C 0 0 0 0 0 0 -0.3800 -0.2700 0.0000 C 0 0 0 0 0 0 -2.7300 1.0000 0.0000 C 0 0 0 0 0 0 -3.3300 -0.9200 0.0000 C 0 0 0 0 0 0 -0.3000 -2.9300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 19 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (2525) ST065947 > (2525) C13H15N3O2S > (2525) 277.347106933594 > (2525) > (2525) 32 > (2525) E > (2525) 7 > (2525) MyriaScreenII > (2525) http://myriascreen.com/ > (2525) c1(sc(COC)nn1)NC(c1cc(c(C)cc1)C)=O > (2525) (3,4-dimethylphenyl)-N-[5-(methoxymethyl)(1,3,4-thiadiazol-2-yl)]carboxamide > (2525) 5 > (2525) 4 > (2525) 3 > (2525) -3.6574535369873 > (2525) 1.62879550457001 > (2525) 2 > (2525) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.2400 -0.1000 0.0000 C 0 0 0 0 0 0 1.2100 -0.3300 0.0000 S 0 0 0 0 0 0 1.7100 0.5000 0.0000 C 0 0 0 0 0 0 1.0700 1.2600 0.0000 N 0 0 0 0 0 0 0.1400 0.9000 0.0000 N 0 0 0 0 0 0 2.7100 0.6000 0.0000 C 0 0 0 0 0 0 3.1500 1.4900 0.0000 C 0 0 0 0 0 0 3.5700 2.3900 0.0000 C 0 0 0 0 0 0 2.2400 1.9200 0.0000 C 0 0 0 0 0 0 4.0600 1.0600 0.0000 C 0 0 0 0 0 0 -0.5900 -0.7000 0.0000 N 0 0 0 0 0 0 -1.4900 -0.2700 0.0000 C 0 0 0 0 0 0 -2.3300 -0.8300 0.0000 C 0 0 0 0 0 0 -2.2400 -1.8200 0.0000 C 0 0 0 0 0 0 -3.0600 -2.3900 0.0000 C 0 0 0 0 0 0 -3.9600 -2.0200 0.0000 C 0 0 0 0 0 0 -4.0600 -1.0300 0.0000 C 0 0 0 0 0 0 -3.2600 -0.4300 0.0000 C 0 0 0 0 0 0 -1.5600 0.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 11 12 1 0 12 13 1 0 12 19 2 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (2526) ST065955 > (2526) C14H17N3OS > (2526) 275.374603271484 > (2526) > (2526) 32 > (2526) F > (2526) 7 > (2526) MyriaScreenII > (2526) http://myriascreen.com/ > (2526) c1(sc(CC(C)(C)C)nn1)NC(c1ccccc1)=O > (2526) N-[5-(2,2-dimethylpropyl)(1,3,4-thiadiazol-2-yl)]benzamide > (2526) 4 > (2526) 4 > (2526) 1 > (2526) -4.26499557495117 > (2526) 3.56506991386414 > (2526) 1 > (2526) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 2.6200 0.4500 0.0000 N 0 0 0 0 0 0 1.7400 -0.0600 0.0000 C 0 0 0 0 0 0 0.8600 0.4500 0.0000 C 0 0 0 0 0 0 -0.0200 -0.0700 0.0000 C 0 0 0 0 0 0 -0.0200 -1.0900 0.0000 C 0 0 0 0 0 0 0.8700 -1.5900 0.0000 C 0 0 0 0 0 0 1.7400 -1.0900 0.0000 C 0 0 0 0 0 0 -0.9000 -1.6000 0.0000 O 0 0 0 0 0 0 -1.7900 -1.0900 0.0000 C 0 0 0 0 0 0 -2.6700 -1.6200 0.0000 C 0 0 0 0 0 0 -2.6700 -2.6500 0.0000 C 0 0 0 0 0 0 -3.5600 -3.1600 0.0000 C 0 0 0 0 0 0 -4.4500 -2.6500 0.0000 C 0 0 0 0 0 0 -4.4500 -1.6200 0.0000 C 0 0 0 0 0 0 -3.5600 -1.1000 0.0000 C 0 0 0 0 0 0 -5.3500 -3.1600 0.0000 F 0 0 0 0 0 0 3.0200 1.9400 0.0000 C 0 0 0 0 0 0 3.8600 1.7100 0.0000 C 0 0 0 0 0 0 4.1100 0.8500 0.0000 C 0 0 0 0 0 0 3.4700 0.2300 0.0000 C 0 0 0 0 0 0 3.7000 -0.6300 0.0000 O 0 0 0 0 0 0 4.4900 2.3300 0.0000 C 0 0 0 0 0 0 5.3500 2.0900 0.0000 N 0 0 0 0 0 0 4.2600 3.1600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 20 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 17 18 1 0 18 19 1 0 18 22 1 0 19 20 1 0 20 21 2 0 22 23 1 0 22 24 2 0 M END > (2527) ST065978 > (2527) C18H17FN2O3 > (2527) 328.343048095703 > (2527) > (2527) 32 > (2527) G > (2527) 7 > (2527) MyriaScreenII > (2527) http://myriascreen.com/ > (2527) N1(c2ccc(OCc3ccc(F)cc3)cc2)CC(C(N)=O)CC1=O > (2527) 1-{4-[(4-fluorophenyl)methoxy]phenyl}-5-oxopyrrolidine-3-carboxamide > (2527) 5 > (2527) 4 > (2527) 2 > (2527) -3.83528780937195 > (2527) 1.76807534694672 > (2527) 3 > (2527) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.6500 -0.9000 0.0000 N 0 0 0 0 0 0 -1.5000 -0.3600 0.0000 C 0 0 0 0 0 0 -2.3900 -0.8700 0.0000 C 0 0 0 0 0 0 -3.2300 -0.3300 0.0000 C 0 0 0 0 0 0 -3.2300 0.6600 0.0000 C 0 0 0 0 0 0 -2.3500 1.1500 0.0000 C 0 0 0 0 0 0 -1.4800 0.6300 0.0000 C 0 0 0 0 0 0 -4.0900 1.1300 0.0000 O 0 0 0 0 0 0 -4.0900 2.1000 0.0000 C 0 0 0 0 0 0 -4.9600 2.6100 0.0000 C 0 0 0 0 0 0 0.2300 -0.4500 0.0000 C 0 0 0 0 0 0 0.9400 -1.1900 0.0000 C 0 0 0 0 0 0 0.4700 -2.0400 0.0000 C 0 0 0 0 0 0 -0.5200 -1.8900 0.0000 C 0 0 0 0 0 0 -1.2300 -2.6100 0.0000 O 0 0 0 0 0 0 1.9500 -1.0700 0.0000 C 0 0 0 0 0 0 2.3700 -0.1600 0.0000 N 0 0 0 0 0 0 3.3900 -0.0700 0.0000 C 0 0 0 0 0 0 3.7900 0.8400 0.0000 C 0 0 0 0 0 0 4.7600 0.9300 0.0000 C 0 0 0 0 0 0 4.9600 1.9300 0.0000 C 0 0 0 0 0 0 4.1200 2.4100 0.0000 C 0 0 0 0 0 0 3.3600 1.7200 0.0000 O 0 0 0 0 0 0 2.5300 -1.9000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 14 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 2 0 16 17 1 0 16 24 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (2528) ST066002 > (2528) C18H20N2O4 > (2528) 328.367889404297 > (2528) > (2528) 32 > (2528) H > (2528) 7 > (2528) MyriaScreenII > (2528) http://myriascreen.com/ > (2528) N1(c2ccc(OCC)cc2)CC(C(NCc2ccco2)=O)CC1=O > (2528) [1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-N-(2-furylmethyl)carboxamide > (2528) 6 > (2528) 4 > (2528) 4 > (2528) -4.35241365432739 > (2528) 3.04440546035767 > (2528) 4 > (2528) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.7600 -1.4800 0.0000 N 0 0 0 0 0 0 -1.6200 -1.9800 0.0000 C 0 0 0 0 0 0 -2.4900 -1.4800 0.0000 C 0 0 0 0 0 0 -3.3500 -1.9900 0.0000 C 0 0 0 0 0 0 -3.3500 -2.9900 0.0000 C 0 0 0 0 0 0 -2.4900 -3.4900 0.0000 C 0 0 0 0 0 0 -1.6200 -2.9900 0.0000 C 0 0 0 0 0 0 -4.2300 -3.4900 0.0000 O 0 0 0 0 0 0 -5.0900 -2.9900 0.0000 C 0 0 0 0 0 0 -0.6600 -0.4800 0.0000 C 0 0 0 0 0 0 0.3200 -0.2700 0.0000 C 0 0 0 0 0 0 0.8200 -1.1400 0.0000 C 0 0 0 0 0 0 0.1500 -1.8900 0.0000 C 0 0 0 0 0 0 0.3600 -2.8600 0.0000 O 0 0 0 0 0 0 0.7200 0.6400 0.0000 C 0 0 0 0 0 0 1.7100 0.7500 0.0000 N 0 0 0 0 0 0 2.1200 1.6600 0.0000 C 0 0 0 0 0 0 3.1100 1.7800 0.0000 C 0 0 0 0 0 0 3.5000 2.6900 0.0000 C 0 0 0 0 0 0 4.4900 2.8000 0.0000 C 0 0 0 0 0 0 5.0900 1.9900 0.0000 C 0 0 0 0 0 0 4.6800 1.0700 0.0000 C 0 0 0 0 0 0 3.7000 0.9700 0.0000 C 0 0 0 0 0 0 2.9100 3.4900 0.0000 C 0 0 0 0 0 0 0.1300 1.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 13 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 2 0 15 16 1 0 15 25 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (2529) ST066022 > (2529) C20H22N2O3 > (2529) 338.406372070313 > (2529) > (2529) 32 > (2529) A > (2529) 8 > (2529) MyriaScreenII > (2529) http://myriascreen.com/ > (2529) N1(c2ccc(OC)cc2)CC(C(NCc2c(cccc2)C)=O)CC1=O > (2529) [1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-N-[(2-methylphenyl)methyl]carboxami de > (2529) 5 > (2529) 4 > (2529) 3 > (2529) -4.76268005371094 > (2529) 4.02379655838013 > (2529) 3 > (2529) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.4900 0.8700 0.0000 C 0 0 0 0 0 0 -1.5000 0.8900 0.0000 N 0 0 0 0 0 0 -2.0000 1.7600 0.0000 C 0 0 0 0 0 0 -1.4900 2.6100 0.0000 C 0 0 0 0 0 0 -2.0100 0.0200 0.0000 C 0 0 0 0 0 0 -3.0100 0.0300 0.0000 C 0 0 0 0 0 0 0.0100 1.7400 0.0000 O 0 0 0 0 0 0 -0.5100 -0.8600 0.0000 C 0 0 0 0 0 0 -0.0100 -1.7300 0.0000 N 0 0 0 0 0 0 0.9800 -1.7400 0.0000 C 0 0 0 0 0 0 1.4900 -0.8700 0.0000 N 0 0 0 0 0 0 1.4700 -2.6100 0.0000 O 0 0 0 0 0 0 -1.5100 -0.8500 0.0000 C 0 0 0 0 0 0 2.0000 0.0100 0.0000 C 0 0 0 0 0 0 2.5000 0.8700 0.0000 C 0 0 0 0 0 0 3.4900 0.8800 0.0000 C 0 0 0 0 0 0 4.0000 0.0200 0.0000 C 0 0 0 0 0 0 3.5000 -0.8500 0.0000 C 0 0 0 0 0 0 2.5000 -0.8500 0.0000 C 0 0 0 0 0 0 2.0000 1.7400 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 16 1 0 2 3 1 0 2 10 2 0 3 4 1 0 3 9 2 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 12 14 2 0 16 17 2 0 16 21 1 0 17 18 1 0 17 22 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (2530) ST066024 > (2530) C16H20FN3O2 > (2530) 305.352233886719 > (2530) > (2530) 32 > (2530) B > (2530) 8 > (2530) MyriaScreenII > (2530) http://myriascreen.com/ > (2530) C=1(C(c2c(cccc2)F)NC(=O)NC1C)C(N(CC)CC)=O > (2530) N,N-diethyl[6-(2-fluorophenyl)-4-methyl-2-oxo(1,3,6-trihydropyrimidin-5-yl)]ca rboxamide > (2530) 5 > (2530) 4 > (2530) 4 > (2530) -4.50745487213135 > (2530) 4.26015949249268 > (2530) 2 > (2530) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 2.1700 0.4000 0.0000 N 0 0 0 0 0 0 1.2900 -0.0900 0.0000 C 0 0 0 0 0 0 0.4200 0.4200 0.0000 C 0 0 0 0 0 0 -0.4700 -0.0800 0.0000 C 0 0 0 0 0 0 -0.4800 -1.1100 0.0000 C 0 0 0 0 0 0 0.4000 -1.6100 0.0000 C 0 0 0 0 0 0 1.2800 -1.1200 0.0000 C 0 0 0 0 0 0 -1.3700 -1.6100 0.0000 O 0 0 0 0 0 0 -2.2500 -1.0900 0.0000 C 0 0 0 0 0 0 -3.1400 -1.6100 0.0000 C 0 0 0 0 0 0 -4.0300 -1.0800 0.0000 C 0 0 0 0 0 0 -4.9100 -1.5800 0.0000 C 0 0 0 0 0 0 -4.9200 -2.6100 0.0000 C 0 0 0 0 0 0 -4.0300 -3.1300 0.0000 C 0 0 0 0 0 0 -3.1400 -2.6200 0.0000 C 0 0 0 0 0 0 -4.0100 -0.0500 0.0000 Cl 0 0 0 0 0 0 2.5900 1.8900 0.0000 C 0 0 0 0 0 0 3.4200 1.6500 0.0000 C 0 0 0 0 0 0 3.6700 0.8000 0.0000 C 0 0 0 0 0 0 3.0300 0.1700 0.0000 C 0 0 0 0 0 0 3.2500 -0.6800 0.0000 O 0 0 0 0 0 0 4.0600 2.2600 0.0000 C 0 0 0 0 0 0 4.9200 2.0400 0.0000 O 0 0 0 0 0 0 3.8500 3.1300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 20 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 16 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 1 0 18 19 1 0 18 22 1 0 19 20 1 0 20 21 2 0 22 23 1 0 22 24 2 0 M END > (2531) ST066048 > (2531) C18H16ClNO4 > (2531) 345.782073974609 > (2531) > (2531) 32 > (2531) C > (2531) 8 > (2531) MyriaScreenII > (2531) http://myriascreen.com/ > (2531) N1(c2ccc(OCc3c(cccc3)Cl)cc2)CC(C(O)=O)CC1=O > (2531) 1-{4-[(2-chlorophenyl)methoxy]phenyl}-5-oxopyrrolidine-3-carboxylic acid > (2531) 5 > (2531) 4 > (2531) 4 > (2531) -4.3791561126709 > (2531) 3.33018398284912 > (2531) 4 > (2531) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8700 -2.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.7400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7400 0.0000 N 0 0 0 0 0 0 0.8700 -0.2400 0.0000 C 0 0 0 0 0 0 1.7300 -0.7400 0.0000 C 0 0 0 0 0 0 2.6000 -0.2400 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 N 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 0.7300 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 2.2500 0.0000 C 0 0 0 0 0 0 2.1000 -1.1100 0.0000 C 0 0 0 0 0 0 3.4700 -0.7500 0.0000 C 0 0 0 0 0 0 0.8600 -2.2400 0.0000 O 0 0 0 0 0 0 -1.7300 -1.7300 0.0000 C 0 0 0 0 0 0 -2.6000 -2.2400 0.0000 C 0 0 0 0 0 0 -2.6000 -3.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -3.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -3.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 19 2 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 12 1 0 6 13 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (2532) ST066052 > (2532) C17H26N2O > (2532) 274.406311035156 > (2532) > (2532) 32 > (2532) D > (2532) 8 > (2532) MyriaScreenII > (2532) http://myriascreen.com/ > (2532) c1(C(NC2CC(NC(C2)(C)C)(C)C)=O)c(cccc1)C > (2532) (2-methylphenyl)-N-(2,2,6,6-tetramethyl(4-piperidyl))carboxamide > (2532) 3 > (2532) 4 > (2532) 2 > (2532) -4.47201013565063 > (2532) 4.22476577758789 > (2532) 1 > (2532) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.6100 0.4000 0.0000 C 0 0 0 0 0 0 1.5200 -0.0100 0.0000 N 0 0 0 0 0 0 2.1900 0.7300 0.0000 N 0 0 0 0 0 0 1.6900 1.6000 0.0000 N 0 0 0 0 0 0 0.7100 1.3900 0.0000 N 0 0 0 0 0 0 3.1800 0.6300 0.0000 C 0 0 0 0 0 0 3.6000 -0.2900 0.0000 C 0 0 0 0 0 0 4.5900 -0.3900 0.0000 C 0 0 0 0 0 0 -0.2500 -0.1000 0.0000 N 0 0 0 0 0 0 -1.1200 0.4000 0.0000 C 0 0 0 0 0 0 -1.9900 -0.1000 0.0000 C 0 0 0 0 0 0 -2.8600 0.4000 0.0000 C 0 0 0 0 0 0 -3.7200 -0.1000 0.0000 C 0 0 0 0 0 0 -3.7200 -1.1000 0.0000 C 0 0 0 0 0 0 -2.8600 -1.6000 0.0000 C 0 0 0 0 0 0 -1.9900 -1.1000 0.0000 C 0 0 0 0 0 0 -4.5900 0.4000 0.0000 Cl 0 0 0 0 0 0 -1.1200 1.4000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 18 2 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 M END > (2533) ST066094 > (2533) C11H12ClN5O > (2533) 265.702087402344 > (2533) > (2533) 32 > (2533) E > (2533) 8 > (2533) MyriaScreenII > (2533) http://myriascreen.com/ > (2533) c1(nn(CCC)nn1)NC(c1cc(ccc1)Cl)=O > (2533) (3-chlorophenyl)-N-(2-propyl(1,2,3,4-tetraazol-5-yl))carboxamide > (2533) 6 > (2533) 4 > (2533) 3 > (2533) -3.63959908485413 > (2533) 1.99730396270752 > (2533) 1 > (2533) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 1.2200 0.0900 0.0000 C 0 0 0 0 0 0 0.3600 -0.4100 0.0000 N 0 0 0 0 0 0 -0.5100 0.0900 0.0000 C 0 0 0 0 0 0 -1.3700 -0.4100 0.0000 C 0 0 0 0 0 0 -2.2900 0.0100 0.0000 C 0 0 0 0 0 0 -2.9500 -0.7400 0.0000 C 0 0 0 0 0 0 -2.4500 -1.6000 0.0000 C 0 0 0 0 0 0 -1.4700 -1.4000 0.0000 S 0 0 0 0 0 0 -0.5100 1.0900 0.0000 O 0 0 0 0 0 0 2.0800 -0.4100 0.0000 C 0 0 0 0 0 0 2.9500 0.0900 0.0000 C 0 0 0 0 0 0 2.9500 1.0900 0.0000 C 0 0 0 0 0 0 2.0800 1.6000 0.0000 C 0 0 0 0 0 0 1.2200 1.0900 0.0000 C 0 0 0 0 0 0 2.0800 -1.4100 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 14 1 0 2 3 1 0 3 4 1 0 3 9 2 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 7 8 1 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 2 0 M END > (2534) ST066112 > (2534) C11H8FNOS > (2534) 221.255065917969 > (2534) > (2534) 32 > (2534) F > (2534) 8 > (2534) MyriaScreenII > (2534) http://myriascreen.com/ > (2534) c1(NC(c2cccs2)=O)c(cccc1)F > (2534) N-(2-fluorophenyl)-2-thienylcarboxamide > (2534) 2 > (2534) 4 > (2534) 1 > (2534) -3.65583157539368 > (2534) 2.8034553527832 > (2534) 1 > (2534) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.9400 -0.5300 0.0000 C 0 0 0 0 0 0 -2.8800 -0.8300 0.0000 S 0 0 0 0 0 0 -3.4500 -0.0300 0.0000 C 0 0 0 0 0 0 -2.9100 0.7800 0.0000 N 0 0 0 0 0 0 -1.9400 0.4800 0.0000 N 0 0 0 0 0 0 -4.4500 -0.0300 0.0000 C 0 0 0 0 0 0 -4.9600 0.8800 0.0000 C 0 0 0 0 0 0 -4.9600 -0.8800 0.0000 C 0 0 0 0 0 0 -1.0700 -1.0300 0.0000 N 0 0 0 0 0 0 -0.2000 -0.5300 0.0000 C 0 0 0 0 0 0 0.6700 -1.0300 0.0000 C 0 0 0 0 0 0 1.5400 -0.5300 0.0000 C 0 0 0 0 0 0 2.4100 -1.0300 0.0000 C 0 0 0 0 0 0 3.2800 -0.5300 0.0000 C 0 0 0 0 0 0 3.2800 0.4800 0.0000 C 0 0 0 0 0 0 2.4100 0.9800 0.0000 C 0 0 0 0 0 0 1.5400 0.4800 0.0000 C 0 0 0 0 0 0 4.1900 1.0300 0.0000 O 0 0 0 0 0 0 4.9600 0.5800 0.0000 C 0 0 0 0 0 0 -0.2000 0.4800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 6 8 1 0 9 10 1 0 10 11 1 0 10 20 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 M END > (2535) ST066119 > (2535) C14H17N3O2S > (2535) 291.373992919922 > (2535) > (2535) 32 > (2535) G > (2535) 8 > (2535) MyriaScreenII > (2535) http://myriascreen.com/ > (2535) c1(sc(C(C)C)nn1)NC(Cc1ccc(OC)cc1)=O > (2535) 2-(4-methoxyphenyl)-N-[5-(methylethyl)(1,3,4-thiadiazol-2-yl)]acetamide > (2535) 5 > (2535) 4 > (2535) 2 > (2535) -4.02712917327881 > (2535) 2.65069651603699 > (2535) 2 > (2535) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.4000 -0.5100 0.0000 C 0 0 0 0 0 0 -1.3900 -0.2800 0.0000 C 0 0 0 0 0 0 -2.0500 -1.0400 0.0000 C 0 0 0 0 0 0 -1.7400 -1.9700 0.0000 C 0 0 0 0 0 0 -0.7700 -2.2000 0.0000 C 0 0 0 0 0 0 -0.0900 -1.4400 0.0000 C 0 0 0 0 0 0 -3.0500 -0.8800 0.0000 N 0 0 0 0 0 0 -3.4200 0.0500 0.0000 C 0 0 0 0 0 0 -2.7800 0.8400 0.0000 C 0 0 0 0 0 0 -3.1600 1.7700 0.0000 C 0 0 0 0 0 0 -1.8100 0.6800 0.0000 C 0 0 0 0 0 0 -4.4000 0.2200 0.0000 O 0 0 0 0 0 0 0.2900 0.2500 0.0000 C 0 0 0 0 0 0 -0.0100 1.2200 0.0000 N 0 0 0 0 0 0 0.6500 1.9500 0.0000 C 0 0 0 0 0 0 0.3900 2.9000 0.0000 C 0 0 0 0 0 0 1.2000 3.4500 0.0000 C 0 0 0 0 0 0 1.9900 2.8800 0.0000 O 0 0 0 0 0 0 1.6600 1.9100 0.0000 N 0 0 0 0 0 0 1.2400 4.4700 0.0000 C 0 0 0 0 0 0 1.2500 0.0300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 13 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 9 11 1 0 13 14 1 0 13 21 2 0 14 15 1 0 15 16 1 0 15 19 2 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 1 0 M END > (2536) ST066124 > (2536) C15H17N3O3 > (2536) 287.318389892578 > (2536) > (2536) 32 > (2536) H > (2536) 8 > (2536) MyriaScreenII > (2536) http://myriascreen.com/ > (2536) c1(cc(ccc1)NC(C(C)C)=O)C(Nc1cc(C)on1)=O > (2536) 2-methyl-N-{3-[N-(5-methylisoxazol-3-yl)carbamoyl]phenyl}propanamide > (2536) 6 > (2536) 4 > (2536) 2 > (2536) -4.01018285751343 > (2536) 3.03203701972961 > (2536) 3 > (2536) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.0600 -0.6200 0.0000 N 0 0 0 0 0 0 -0.9300 -1.1300 0.0000 C 0 0 0 0 0 0 -1.8000 -0.6300 0.0000 C 0 0 0 0 0 0 -2.6600 -1.1300 0.0000 C 0 0 0 0 0 0 -2.6600 -2.1300 0.0000 C 0 0 0 0 0 0 -1.8000 -2.6300 0.0000 C 0 0 0 0 0 0 -0.9300 -2.1300 0.0000 C 0 0 0 0 0 0 -3.5300 -2.6300 0.0000 O 0 0 0 0 0 0 -4.4000 -2.1300 0.0000 C 0 0 0 0 0 0 0.8500 -1.0200 0.0000 C 0 0 0 0 0 0 1.5200 -0.2800 0.0000 C 0 0 0 0 0 0 1.0100 0.5900 0.0000 C 0 0 0 0 0 0 0.0300 0.3700 0.0000 C 0 0 0 0 0 0 1.4200 1.5000 0.0000 C 0 0 0 0 0 0 2.4100 1.6100 0.0000 N 0 0 0 0 0 0 2.8100 2.5200 0.0000 C 0 0 0 0 0 0 3.8000 2.6300 0.0000 C 0 0 0 0 0 0 4.4000 1.8300 0.0000 C 0 0 0 0 0 0 0.8300 2.3000 0.0000 O 0 0 0 0 0 0 1.0600 -2.0100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 13 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 10 11 1 0 10 20 2 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 19 2 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (2537) ST066136 > (2537) C15H20N2O3 > (2537) 276.335479736328 > (2537) > (2537) 32 > (2537) A > (2537) 9 > (2537) MyriaScreenII > (2537) http://myriascreen.com/ > (2537) N1(c2ccc(OC)cc2)C(CC(C1)C(NCCC)=O)=O > (2537) [1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-N-propylcarboxamide > (2537) 5 > (2537) 4 > (2537) 3 > (2537) -3.91132402420044 > (2537) 2.31311988830566 > (2537) 3 > (2537) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.0800 0.3400 0.0000 C 0 0 0 0 0 0 -1.9500 0.7800 0.0000 C 0 0 0 0 0 0 -2.6900 0.1100 0.0000 N 0 0 0 0 0 0 -2.2700 -0.7800 0.0000 C 0 0 0 0 0 0 -1.2900 -0.6500 0.0000 C 0 0 0 0 0 0 -2.7800 -1.6800 0.0000 O 0 0 0 0 0 0 -3.6700 0.3400 0.0000 C 0 0 0 0 0 0 -3.9700 1.2700 0.0000 C 0 0 0 0 0 0 -4.3600 -0.3800 0.0000 C 0 0 0 0 0 0 -0.1600 0.6500 0.0000 C 0 0 0 0 0 0 0.6200 -0.0200 0.0000 N 0 0 0 0 0 0 1.5700 0.2900 0.0000 C 0 0 0 0 0 0 2.3800 -0.3300 0.0000 C 0 0 0 0 0 0 3.3000 0.0200 0.0000 C 0 0 0 0 0 0 3.4500 1.0500 0.0000 C 0 0 0 0 0 0 2.6700 1.6800 0.0000 C 0 0 0 0 0 0 1.7500 1.2700 0.0000 C 0 0 0 0 0 0 4.3600 1.4400 0.0000 C 0 0 0 0 0 0 4.0500 -0.6200 0.0000 Cl 0 0 0 0 0 0 -0.1100 1.6500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 1 0 7 9 1 0 10 11 1 0 10 20 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (2538) ST066139 > (2538) C15H19ClN2O2 > (2538) 294.780853271484 > (2538) > (2538) 32 > (2538) B > (2538) 9 > (2538) MyriaScreenII > (2538) http://myriascreen.com/ > (2538) C1C(C(Nc2cc(c(C)cc2)Cl)=O)CC(=O)N1C(C)C > (2538) N-(3-chloro-4-methylphenyl)[1-(methylethyl)-5-oxopyrrolidin-3-yl]carboxamide > (2538) 4 > (2538) 4 > (2538) 2 > (2538) -4.27529668807983 > (2538) 3.47687172889709 > (2538) 2 > (2538) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.0100 0.0000 C 0 0 0 0 0 0 -3.9100 1.0000 0.0000 C 0 0 0 0 0 0 -3.0400 1.5100 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -0.5200 0.0000 Cl 0 0 0 0 0 0 -3.0200 -1.5100 0.0000 Cl 0 0 0 0 0 0 -1.2900 -0.5000 0.0000 N 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 0.4500 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 N 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.8900 -0.5000 0.0000 C 0 0 0 0 0 0 4.7500 -0.0100 0.0000 C 0 0 0 0 0 0 4.7600 0.9900 0.0000 N 0 0 0 0 0 0 3.8900 1.4900 0.0000 C 0 0 0 0 0 0 3.0300 0.9900 0.0000 C 0 0 0 0 0 0 0.4500 -1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 1.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 2 0 2 8 1 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 9 10 1 0 10 11 1 0 10 21 2 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (2539) ST066175 > (2539) C14H11Cl2N3O2 > (2539) 324.165771484375 > (2539) > (2539) 32 > (2539) C > (2539) 9 > (2539) MyriaScreenII > (2539) http://myriascreen.com/ > (2539) c1(c(c(ccc1)Cl)Cl)NC(C(NCc1ccncc1)=O)=O > (2539) N-(2,3-dichlorophenyl)-N'-(4-pyridylmethyl)ethane-1,2-diamide > (2539) 5 > (2539) 4 > (2539) 2 > (2539) -3.70887207984924 > (2539) 1.86860656738281 > (2539) 2 > (2539) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.1600 -0.0100 0.0000 C 0 0 0 0 0 0 -3.0200 -0.5000 0.0000 C 0 0 0 0 0 0 -3.8900 -0.0100 0.0000 C 0 0 0 0 0 0 -3.9000 1.0000 0.0000 C 0 0 0 0 0 0 -3.0200 1.5000 0.0000 C 0 0 0 0 0 0 -2.1600 1.0000 0.0000 C 0 0 0 0 0 0 -4.7500 -0.5100 0.0000 Cl 0 0 0 0 0 0 -3.0200 -1.5000 0.0000 Cl 0 0 0 0 0 0 -1.2900 -0.5100 0.0000 N 0 0 0 0 0 0 -0.4200 -0.0100 0.0000 C 0 0 0 0 0 0 0.4400 -0.5100 0.0000 C 0 0 0 0 0 0 1.3200 -0.0100 0.0000 N 0 0 0 0 0 0 2.1800 -0.5100 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.0200 1.0000 0.0000 C 0 0 0 0 0 0 3.8700 1.5100 0.0000 C 0 0 0 0 0 0 4.7400 1.0300 0.0000 C 0 0 0 0 0 0 4.7500 0.0300 0.0000 C 0 0 0 0 0 0 3.9000 -0.4900 0.0000 N 0 0 0 0 0 0 0.4400 -1.5100 0.0000 O 0 0 0 0 0 0 -0.4200 1.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 2 0 2 8 1 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 9 10 1 0 10 11 1 0 10 21 2 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (2540) ST066176 > (2540) C14H11Cl2N3O2 > (2540) 324.165771484375 > (2540) > (2540) 32 > (2540) D > (2540) 9 > (2540) MyriaScreenII > (2540) http://myriascreen.com/ > (2540) c1(c(c(ccc1)Cl)Cl)NC(C(NCc1ccccn1)=O)=O > (2540) N-(2,3-dichlorophenyl)-N'-(2-pyridylmethyl)ethane-1,2-diamide > (2540) 5 > (2540) 4 > (2540) 3 > (2540) -3.74897980690002 > (2540) 2.00039291381836 > (2540) 2 > (2540) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 2.2000 -0.0100 0.0000 C 0 0 0 0 0 0 1.3100 0.5200 0.0000 N 0 0 0 0 0 0 0.4100 0.0100 0.0000 C 0 0 0 0 0 0 -0.4600 0.5000 0.0000 C 0 0 0 0 0 0 -1.3500 -0.0100 0.0000 N 0 0 0 0 0 0 -2.2200 0.5000 0.0000 C 0 0 0 0 0 0 -3.0900 -0.0100 0.0000 C 0 0 0 0 0 0 -4.0600 0.3000 0.0000 C 0 0 0 0 0 0 -4.6400 -0.5200 0.0000 C 0 0 0 0 0 0 -4.0600 -1.3400 0.0000 C 0 0 0 0 0 0 -3.0900 -1.0400 0.0000 O 0 0 0 0 0 0 -0.4600 1.5200 0.0000 O 0 0 0 0 0 0 0.4100 -1.0100 0.0000 O 0 0 0 0 0 0 3.0600 0.5000 0.0000 C 0 0 0 0 0 0 3.9600 -0.0100 0.0000 C 0 0 0 0 0 0 3.9600 -1.0100 0.0000 C 0 0 0 0 0 0 3.0600 -1.5200 0.0000 C 0 0 0 0 0 0 2.2000 -1.0100 0.0000 C 0 0 0 0 0 0 4.6400 -1.4500 0.0000 C 0 0 0 0 0 0 3.0600 1.3900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 18 1 0 2 3 1 0 3 4 1 0 3 13 2 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 10 11 1 0 14 15 1 0 14 20 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (2541) ST066177 > (2541) C15H16N2O3 > (2541) 272.3037109375 > (2541) > (2541) 32 > (2541) E > (2541) 9 > (2541) MyriaScreenII > (2541) http://myriascreen.com/ > (2541) c1(NC(C(NCc2ccco2)=O)=O)c(cc(C)cc1)C > (2541) N-(2,4-dimethylphenyl)-N'-(2-furylmethyl)ethane-1,2-diamide > (2541) 5 > (2541) 4 > (2541) 3 > (2541) -3.88969159126282 > (2541) 2.81968641281128 > (2541) 3 > (2541) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.0700 -1.4800 0.0000 N 0 0 0 0 0 0 -0.9300 -1.9800 0.0000 C 0 0 0 0 0 0 -0.9300 -2.9900 0.0000 C 0 0 0 0 0 0 -1.8000 -3.4900 0.0000 C 0 0 0 0 0 0 -2.6600 -2.9900 0.0000 C 0 0 0 0 0 0 -2.6600 -1.9900 0.0000 C 0 0 0 0 0 0 -1.8000 -1.4800 0.0000 C 0 0 0 0 0 0 -3.5300 -3.4900 0.0000 C 0 0 0 0 0 0 -4.3900 -2.9900 0.0000 C 0 0 0 0 0 0 0.0300 -0.4800 0.0000 C 0 0 0 0 0 0 1.0100 -0.2700 0.0000 C 0 0 0 0 0 0 1.5100 -1.1400 0.0000 C 0 0 0 0 0 0 0.8400 -1.8800 0.0000 C 0 0 0 0 0 0 1.0600 -2.8600 0.0000 O 0 0 0 0 0 0 1.4100 0.6400 0.0000 C 0 0 0 0 0 0 2.4000 0.7500 0.0000 N 0 0 0 0 0 0 2.8000 1.6600 0.0000 C 0 0 0 0 0 0 3.8000 1.7700 0.0000 C 0 0 0 0 0 0 4.2100 2.6900 0.0000 C 0 0 0 0 0 0 3.6100 3.4900 0.0000 C 0 0 0 0 0 0 2.6100 3.3800 0.0000 C 0 0 0 0 0 0 2.2100 2.4600 0.0000 N 0 0 0 0 0 0 4.3900 0.9600 0.0000 C 0 0 0 0 0 0 0.8200 1.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 13 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 2 0 15 16 1 0 15 24 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 23 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (2542) ST066218 > (2542) C19H21N3O2 > (2542) 323.394744873047 > (2542) > (2542) 32 > (2542) F > (2542) 9 > (2542) MyriaScreenII > (2542) http://myriascreen.com/ > (2542) N1(c2ccc(CC)cc2)CC(C(Nc2c(cccn2)C)=O)CC1=O > (2542) [1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-N-(3-methyl(2-pyridyl))carboxamide > (2542) 5 > (2542) 4 > (2542) 1 > (2542) -4.48719930648804 > (2542) 3.25787329673767 > (2542) 2 > (2542) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.9700 -0.2000 0.0000 C 0 0 0 0 0 0 0.6400 0.7400 0.0000 C 0 0 0 0 0 0 -0.3600 0.6800 0.0000 N 0 0 0 0 0 0 -0.6000 -0.3000 0.0000 C 0 0 0 0 0 0 0.2000 -0.8000 0.0000 S 0 0 0 0 0 0 -1.5200 -0.7000 0.0000 N 0 0 0 0 0 0 -2.5200 -0.7000 0.0000 C 0 0 0 0 0 0 -3.2200 -0.0100 0.0000 C 0 0 0 0 0 0 -2.9600 0.9700 0.0000 O 0 0 0 0 0 0 -3.6500 1.6900 0.0000 C 0 0 0 0 0 0 -2.7900 -1.6900 0.0000 O 0 0 0 0 0 0 1.2700 1.5000 0.0000 C 0 0 0 0 0 0 2.2800 1.3400 0.0000 C 0 0 0 0 0 0 2.6300 0.4100 0.0000 C 0 0 0 0 0 0 1.9600 -0.3500 0.0000 C 0 0 0 0 0 0 3.6500 0.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 2 0 2 3 1 0 2 12 2 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 M END > (2543) ST066222 > (2543) C11H12N2O2S > (2543) 236.294555664063 > (2543) > (2543) 32 > (2543) G > (2543) 9 > (2543) MyriaScreenII > (2543) http://myriascreen.com/ > (2543) c12c(nc(s1)NC(COC)=O)ccc(c2)C > (2543) 2-methoxy-N-(6-methylbenzothiazol-2-yl)acetamide > (2543) 4 > (2543) 4 > (2543) 2 > (2543) -3.40351176261902 > (2543) 1.29110109806061 > (2543) 2 > (2543) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 2.0000 7.4700 0.0000 C 0 0 0 0 0 0 1.3800 6.6900 0.0000 C 0 0 0 0 0 0 1.7300 5.7500 0.0000 C 0 0 0 0 0 0 1.0900 4.9700 0.0000 N 0 0 0 0 0 0 1.4300 4.0400 0.0000 C 0 0 0 0 0 0 0.7900 3.2700 0.0000 C 0 0 0 0 0 0 -0.0800 2.7800 0.0000 C 0 0 0 0 0 0 2.4200 3.8700 0.0000 C 0 0 0 0 0 0 2.3300 5.6500 0.0000 O 0 0 0 0 0 0 0.3900 6.8500 0.0000 C 0 0 0 0 0 0 0.0300 7.8000 0.0000 C 0 0 0 0 0 0 0.6700 8.5700 0.0000 C 0 0 0 0 0 0 1.6600 8.4100 0.0000 C 0 0 0 0 0 0 2.9900 7.2900 0.0000 N 0 0 0 0 0 0 3.3300 6.3500 0.0000 C 0 0 0 0 0 0 4.3100 6.1700 0.0000 C 0 0 0 0 0 0 4.7300 5.2800 0.0000 C 0 0 0 0 0 0 5.7200 5.4100 0.0000 C 0 0 0 0 0 0 5.9000 6.3800 0.0000 C 0 0 0 0 0 0 5.0300 6.8600 0.0000 O 0 0 0 0 0 0 2.6800 5.5900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 1 0 2 10 2 0 3 4 1 0 3 9 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 15 16 1 0 15 21 2 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (2544) ST066226 > (2544) C16H18N2O3 > (2544) 286.330596923828 > (2544) > (2544) 32 > (2544) H > (2544) 9 > (2544) MyriaScreenII > (2544) http://myriascreen.com/ > (2544) c1(c(C(NC(CC)C)=O)cccc1)NC(c1ccco1)=O > (2544) [2-(2-furylcarbonylamino)phenyl]-N-(methylpropyl)carboxamide > (2544) 5 > (2544) 4 > (2544) 4 > (2544) -3.94573593139648 > (2544) 2.74144005775452 > (2544) 3 > (2544) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.1000 -1.2000 0.0000 N 0 0 0 0 0 0 -2.0500 -0.8800 0.0000 C 0 0 0 0 0 0 -2.2600 0.1000 0.0000 C 0 0 0 0 0 0 -3.2000 0.4200 0.0000 C 0 0 0 0 0 0 -3.9600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.7500 -1.2400 0.0000 C 0 0 0 0 0 0 -2.7900 -1.5400 0.0000 C 0 0 0 0 0 0 -4.9100 0.0600 0.0000 O 0 0 0 0 0 0 -0.2900 -0.6100 0.0000 C 0 0 0 0 0 0 0.5200 -1.2000 0.0000 C 0 0 0 0 0 0 0.2100 -2.1500 0.0000 C 0 0 0 0 0 0 -0.7800 -2.1500 0.0000 C 0 0 0 0 0 0 -1.3800 -2.9700 0.0000 O 0 0 0 0 0 0 1.4800 -0.8800 0.0000 C 0 0 0 0 0 0 2.2300 -1.5600 0.0000 N 0 0 0 0 0 0 3.1900 -1.2400 0.0000 C 0 0 0 0 0 0 3.3800 -0.2800 0.0000 C 0 0 0 0 0 0 4.3200 0.0400 0.0000 C 0 0 0 0 0 0 4.5200 1.0100 0.0000 C 0 0 0 0 0 0 3.7800 1.6800 0.0000 C 0 0 0 0 0 0 2.8300 1.3500 0.0000 C 0 0 0 0 0 0 2.6400 0.3800 0.0000 C 0 0 0 0 0 0 3.9700 2.6500 0.0000 O 0 0 0 0 0 0 4.9100 2.9700 0.0000 C 0 0 0 0 0 0 1.6900 0.0900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 12 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 2 0 14 15 1 0 14 25 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 M END > (2545) ST066259 > (2545) C19H20N2O4 > (2545) 340.378875732422 > (2545) > (2545) 32 > (2545) A > (2545) 10 > (2545) MyriaScreenII > (2545) http://myriascreen.com/ > (2545) N1(c2ccc(O)cc2)CC(C(NCc2ccc(OC)cc2)=O)CC1=O > (2545) [1-(4-hydroxyphenyl)-5-oxopyrrolidin-3-yl]-N-[(4-methoxyphenyl)methyl]carboxam ide > (2545) 6 > (2545) 4 > (2545) 3 > (2545) -4.18859338760376 > (2545) 2.71368670463562 > (2545) 4 > (2545) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.2300 -0.7800 0.0000 C 0 0 0 0 0 0 -1.2400 -0.6700 0.0000 C 0 0 0 0 0 0 -1.8500 -1.4100 0.0000 C 0 0 0 0 0 0 -1.4700 -2.3500 0.0000 C 0 0 0 0 0 0 -0.4600 -2.4500 0.0000 C 0 0 0 0 0 0 0.1600 -1.6500 0.0000 C 0 0 0 0 0 0 -2.8100 -1.2800 0.0000 N 0 0 0 0 0 0 -3.4200 -2.1000 0.0000 C 0 0 0 0 0 0 -4.4200 -1.9900 0.0000 C 0 0 0 0 0 0 -5.0300 -2.7700 0.0000 C 0 0 0 0 0 0 -3.0200 -3.0200 0.0000 O 0 0 0 0 0 0 0.4000 0.0000 0.0000 C 0 0 0 0 0 0 1.3900 0.0000 0.0000 N 0 0 0 0 0 0 2.0100 0.8000 0.0000 C 0 0 0 0 0 0 3.0100 0.7800 0.0000 S 0 0 0 0 0 0 3.3400 1.7200 0.0000 C 0 0 0 0 0 0 2.5300 2.3100 0.0000 N 0 0 0 0 0 0 1.7100 1.7200 0.0000 N 0 0 0 0 0 0 4.2800 2.0500 0.0000 C 0 0 0 0 0 0 4.4900 3.0200 0.0000 C 0 0 0 0 0 0 5.0300 1.3400 0.0000 C 0 0 0 0 0 0 0.0100 0.9400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 11 2 0 9 10 1 0 12 13 1 0 12 22 2 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 19 20 1 0 19 21 1 0 M END > (2546) ST066292 > (2546) C15H18N4O2S > (2546) 318.399688720703 > (2546) > (2546) 32 > (2546) B > (2546) 10 > (2546) MyriaScreenII > (2546) http://myriascreen.com/ > (2546) c1(cc(ccc1)NC(CC)=O)C(Nc1sc(C(C)C)nn1)=O > (2546) N-(3-{N-[5-(methylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl}phenyl)propanamide > (2546) 6 > (2546) 4 > (2546) 3 > (2546) -3.96340799331665 > (2546) 2.33343029022217 > (2546) 2 > (2546) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.3800 0.0700 0.0000 C 0 0 0 0 0 0 1.3800 0.1400 0.0000 S 0 0 0 0 0 0 1.6200 1.1200 0.0000 C 0 0 0 0 0 0 0.7500 1.6300 0.0000 N 0 0 0 0 0 0 0.0200 0.9900 0.0000 N 0 0 0 0 0 0 2.5300 1.5100 0.0000 C 0 0 0 0 0 0 2.6500 2.4900 0.0000 C 0 0 0 0 0 0 3.5800 2.8900 0.0000 O 0 0 0 0 0 0 3.7200 3.9100 0.0000 C 0 0 0 0 0 0 4.6300 4.3000 0.0000 C 0 0 0 0 0 0 -0.1500 -0.7800 0.0000 N 0 0 0 0 0 0 -1.1400 -0.7800 0.0000 C 0 0 0 0 0 0 -1.6700 -1.6700 0.0000 C 0 0 0 0 0 0 -2.6500 -1.7000 0.0000 C 0 0 0 0 0 0 -3.1300 -2.5100 0.0000 C 0 0 0 0 0 0 -2.7000 -3.3800 0.0000 O 0 0 0 0 0 0 -3.1900 -4.3000 0.0000 C 0 0 0 0 0 0 -4.1200 -2.5200 0.0000 C 0 0 0 0 0 0 -4.6300 -1.7000 0.0000 C 0 0 0 0 0 0 -4.1500 -0.8300 0.0000 C 0 0 0 0 0 0 -3.1200 -0.8200 0.0000 C 0 0 0 0 0 0 -1.6600 0.1400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 22 2 0 13 14 1 0 14 15 2 0 14 21 1 0 15 16 1 0 15 18 1 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (2547) ST066353 > (2547) C15H19N3O3S > (2547) 321.400268554688 > (2547) > (2547) 32 > (2547) C > (2547) 10 > (2547) MyriaScreenII > (2547) http://myriascreen.com/ > (2547) c1(sc(CCOCC)nn1)NC(Cc1c(OC)cccc1)=O > (2547) N-[5-(2-ethoxyethyl)(1,3,4-thiadiazol-2-yl)]-2-(2-methoxyphenyl)acetamide > (2547) 6 > (2547) 4 > (2547) 7 > (2547) -3.91410422325134 > (2547) 1.82336366176605 > (2547) 3 > (2547) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 1.1500 -1.2700 0.0000 C 0 0 0 0 0 0 2.1400 -1.1900 0.0000 S 0 0 0 0 0 0 2.3700 -0.2100 0.0000 C 0 0 0 0 0 0 1.5200 0.2900 0.0000 N 0 0 0 0 0 0 0.7700 -0.3400 0.0000 N 0 0 0 0 0 0 3.2800 0.1800 0.0000 C 0 0 0 0 0 0 3.4000 1.1600 0.0000 C 0 0 0 0 0 0 4.3500 1.5400 0.0000 O 0 0 0 0 0 0 4.4700 2.5600 0.0000 C 0 0 0 0 0 0 5.3900 2.9600 0.0000 C 0 0 0 0 0 0 0.6200 -2.1200 0.0000 N 0 0 0 0 0 0 -0.3800 -2.1200 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2300 0.0000 C 0 0 0 0 0 0 -1.8800 -1.1900 0.0000 C 0 0 0 0 0 0 -2.3500 -0.3200 0.0000 C 0 0 0 0 0 0 -3.3500 -0.3100 0.0000 C 0 0 0 0 0 0 -3.8700 -1.1200 0.0000 C 0 0 0 0 0 0 -4.8900 -1.1200 0.0000 C 0 0 0 0 0 0 -5.3900 -0.2300 0.0000 C 0 0 0 0 0 0 -4.8600 0.6200 0.0000 C 0 0 0 0 0 0 -3.8300 0.6000 0.0000 C 0 0 0 0 0 0 -0.7700 -2.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 22 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (2548) ST066354 > (2548) C16H21N3O2S > (2548) 319.427764892578 > (2548) > (2548) 32 > (2548) D > (2548) 10 > (2548) MyriaScreenII > (2548) http://myriascreen.com/ > (2548) c1(sc(CCOCC)nn1)NC(CCCc1ccccc1)=O > (2548) N-[5-(2-ethoxyethyl)(1,3,4-thiadiazol-2-yl)]-4-phenylbutanamide > (2548) 5 > (2548) 4 > (2548) 7 > (2548) -4.21399021148682 > (2548) 2.6465539932251 > (2548) 2 > (2548) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.9400 2.5900 0.0000 C 0 0 0 0 0 0 -0.4400 1.7100 0.0000 N 0 0 0 0 0 0 0.5800 1.7100 0.0000 C 0 0 0 0 0 0 1.0400 0.8300 0.0000 C 0 0 0 0 0 0 0.5200 -0.0200 0.0000 C 0 0 0 0 0 0 0.9800 -0.8900 0.0000 C 0 0 0 0 0 0 0.4700 -1.7600 0.0000 C 0 0 0 0 0 0 0.9400 -2.6200 0.0000 C 0 0 0 0 0 0 1.9400 -2.6600 0.0000 C 0 0 0 0 0 0 2.4400 -1.8000 0.0000 C 0 0 0 0 0 0 1.9800 -0.9300 0.0000 C 0 0 0 0 0 0 2.4100 -3.5200 0.0000 O 0 0 0 0 0 0 1.9300 -4.3600 0.0000 C 0 0 0 0 0 0 1.1000 2.6000 0.0000 O 0 0 0 0 0 0 -0.4400 3.4600 0.0000 C 0 0 0 0 0 0 -0.9400 4.3600 0.0000 C 0 0 0 0 0 0 -1.9400 4.3600 0.0000 C 0 0 0 0 0 0 -2.4400 3.4600 0.0000 C 0 0 0 0 0 0 -1.9400 2.5900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 19 2 0 2 3 1 0 3 4 1 0 3 14 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (2549) ST066377 > (2549) C15H16N2O2 > (2549) 256.304321289063 > (2549) > (2549) 32 > (2549) E > (2549) 10 > (2549) MyriaScreenII > (2549) http://myriascreen.com/ > (2549) c1(NC(CCc2ccc(OC)cc2)=O)ccccn1 > (2549) 3-(4-methoxyphenyl)-N-(2-pyridyl)propanamide > (2549) 4 > (2549) 4 > (2549) 2 > (2549) -3.88334274291992 > (2549) 2.4724018573761 > (2549) 2 > (2549) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.7100 1.2900 0.0000 C 0 0 0 0 0 0 1.7300 1.2900 0.0000 S 0 0 0 0 0 0 2.0200 2.2400 0.0000 C 0 0 0 0 0 0 1.1700 2.7900 0.0000 N 0 0 0 0 0 0 0.4000 2.2100 0.0000 N 0 0 0 0 0 0 2.9700 2.6000 0.0000 C 0 0 0 0 0 0 3.1300 3.5900 0.0000 O 0 0 0 0 0 0 4.0900 3.9400 0.0000 C 0 0 0 0 0 0 4.2400 4.9100 0.0000 C 0 0 0 0 0 0 0.1400 0.4500 0.0000 N 0 0 0 0 0 0 -0.8500 0.4500 0.0000 C 0 0 0 0 0 0 -1.2900 -0.4200 0.0000 C 0 0 0 0 0 0 -2.2800 -0.5000 0.0000 C 0 0 0 0 0 0 -2.7400 -1.4200 0.0000 C 0 0 0 0 0 0 -2.2300 -2.3000 0.0000 C 0 0 0 0 0 0 -2.7200 -3.1500 0.0000 C 0 0 0 0 0 0 -3.7400 -3.1500 0.0000 C 0 0 0 0 0 0 -4.2400 -2.3000 0.0000 C 0 0 0 0 0 0 -3.7400 -1.4200 0.0000 C 0 0 0 0 0 0 -4.2400 -4.0300 0.0000 O 0 0 0 0 0 0 -3.7200 -4.9100 0.0000 C 0 0 0 0 0 0 -1.2700 1.3200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 10 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 22 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 M END > (2550) ST066382 > (2550) C15H19N3O3S > (2550) 321.400268554688 > (2550) > (2550) 32 > (2550) F > (2550) 10 > (2550) MyriaScreenII > (2550) http://myriascreen.com/ > (2550) c1(sc(COCC)nn1)NC(CCc1ccc(OC)cc1)=O > (2550) N-[5-(ethoxymethyl)(1,3,4-thiadiazol-2-yl)]-3-(4-methoxyphenyl)propanamide > (2550) 6 > (2550) 4 > (2550) 5 > (2550) -3.91578841209412 > (2550) 1.82253265380859 > (2550) 3 > (2550) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -1.2300 0.4600 0.0000 C 0 0 0 0 0 0 -1.3600 -0.5400 0.0000 C 0 0 0 0 0 0 -0.5700 -1.1400 0.0000 C 0 0 0 0 0 0 0.3500 -0.7600 0.0000 C 0 0 0 0 0 0 0.4900 0.2300 0.0000 C 0 0 0 0 0 0 -0.3000 0.8400 0.0000 C 0 0 0 0 0 0 1.1500 -1.3800 0.0000 C 0 0 0 0 0 0 1.0300 -2.3500 0.0000 N 0 0 0 0 0 0 1.8400 -2.9400 0.0000 C 0 0 0 0 0 0 1.8300 -3.9400 0.0000 N 0 0 0 0 0 0 2.7800 -4.2700 0.0000 O 0 0 0 0 0 0 3.3800 -3.4700 0.0000 C 0 0 0 0 0 0 2.7800 -2.6400 0.0000 C 0 0 0 0 0 0 4.3700 -3.4700 0.0000 C 0 0 0 0 0 0 2.0900 -0.9800 0.0000 O 0 0 0 0 0 0 -2.0100 1.0600 0.0000 N 0 0 0 0 0 0 -1.8800 2.0600 0.0000 C 0 0 0 0 0 0 -2.6600 2.6700 0.0000 C 0 0 0 0 0 0 -3.5900 2.2900 0.0000 C 0 0 0 0 0 0 -4.3700 2.9000 0.0000 C 0 0 0 0 0 0 -2.5300 3.6500 0.0000 C 0 0 0 0 0 0 -3.3200 4.2700 0.0000 C 0 0 0 0 0 0 -0.9500 2.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 16 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 15 2 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 16 17 1 0 17 18 1 0 17 23 2 0 18 19 1 0 18 21 1 0 19 20 1 0 21 22 1 0 M END > (2551) ST066396 > (2551) C17H21N3O3 > (2551) 315.372161865234 > (2551) > (2551) 32 > (2551) G > (2551) 10 > (2551) MyriaScreenII > (2551) http://myriascreen.com/ > (2551) c1(ccc(C(Nc2noc(c2)C)=O)cc1)NC(C(CC)CC)=O > (2551) 2-ethyl-N-{4-[N-(5-methylisoxazol-3-yl)carbamoyl]phenyl}butanamide > (2551) 6 > (2551) 4 > (2551) 3 > (2551) -4.45943784713745 > (2551) 3.98497223854065 > (2551) 3 > (2551) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 1.2200 -0.8000 0.0000 C 0 0 0 0 0 0 2.2100 -0.7200 0.0000 S 0 0 0 0 0 0 2.4400 0.2600 0.0000 C 0 0 0 0 0 0 1.5900 0.7700 0.0000 N 0 0 0 0 0 0 0.8600 0.1300 0.0000 N 0 0 0 0 0 0 3.3600 0.6600 0.0000 C 0 0 0 0 0 0 3.4900 1.6300 0.0000 C 0 0 0 0 0 0 4.4300 2.0300 0.0000 O 0 0 0 0 0 0 4.5400 3.0400 0.0000 C 0 0 0 0 0 0 5.4600 3.4400 0.0000 C 0 0 0 0 0 0 0.6900 -1.6500 0.0000 N 0 0 0 0 0 0 -0.3100 -1.6500 0.0000 C 0 0 0 0 0 0 -0.8300 -2.4900 0.0000 C 0 0 0 0 0 0 -1.8900 -2.5100 0.0000 C 0 0 0 0 0 0 -2.4500 -3.4400 0.0000 C 0 0 0 0 0 0 -3.4000 -3.4100 0.0000 C 0 0 0 0 0 0 -3.9200 -2.4800 0.0000 C 0 0 0 0 0 0 -3.3600 -1.6800 0.0000 C 0 0 0 0 0 0 -2.4200 -1.6800 0.0000 C 0 0 0 0 0 0 -4.9700 -2.4800 0.0000 O 0 0 0 0 0 0 -5.4600 -1.6300 0.0000 C 0 0 0 0 0 0 -0.6500 -0.7800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 22 2 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 1 0 M END > (2552) ST066420 > (2552) C15H19N3O3S > (2552) 321.400268554688 > (2552) > (2552) 32 > (2552) H > (2552) 10 > (2552) MyriaScreenII > (2552) http://myriascreen.com/ > (2552) c1(sc(CCOCC)nn1)NC(Cc1ccc(OC)cc1)=O > (2552) N-[5-(2-ethoxyethyl)(1,3,4-thiadiazol-2-yl)]-2-(4-methoxyphenyl)acetamide > (2552) 6 > (2552) 4 > (2552) 5 > (2552) -3.87986516952515 > (2552) 1.70457303524017 > (2552) 3 > (2552) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 2.8600 1.9800 0.0000 C 0 0 0 0 0 0 3.6700 1.3800 0.0000 C 0 0 0 0 0 0 3.3200 0.4400 0.0000 S 0 0 0 0 0 0 2.3200 0.4700 0.0000 C 0 0 0 0 0 0 2.0500 1.3800 0.0000 N 0 0 0 0 0 0 1.7100 -0.3400 0.0000 N 0 0 0 0 0 0 0.7200 -0.3400 0.0000 C 0 0 0 0 0 0 0.0800 -1.1300 0.0000 C 0 0 0 0 0 0 -0.9200 -1.0300 0.0000 C 0 0 0 0 0 0 -1.5300 -1.7600 0.0000 C 0 0 0 0 0 0 -1.1500 -2.7100 0.0000 C 0 0 0 0 0 0 -0.1400 -2.8000 0.0000 C 0 0 0 0 0 0 0.4800 -2.0000 0.0000 C 0 0 0 0 0 0 -2.4900 -1.6300 0.0000 N 0 0 0 0 0 0 -3.1000 -2.4500 0.0000 C 0 0 0 0 0 0 -4.1000 -2.3400 0.0000 C 0 0 0 0 0 0 -4.7100 -3.1300 0.0000 C 0 0 0 0 0 0 -2.7000 -3.3700 0.0000 O 0 0 0 0 0 0 0.3300 0.5800 0.0000 O 0 0 0 0 0 0 4.5900 1.7700 0.0000 C 0 0 0 0 0 0 4.7100 2.7600 0.0000 C 0 0 0 0 0 0 3.9100 3.3700 0.0000 C 0 0 0 0 0 0 2.9500 2.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 19 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 15 18 2 0 16 17 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (2553) ST066447 > (2553) C17H19N3O2S > (2553) 329.422882080078 > (2553) > (2553) 32 > (2553) A > (2553) 11 > (2553) MyriaScreenII > (2553) http://myriascreen.com/ > (2553) c12c(sc(n1)NC(c1cc(ccc1)NC(CC)=O)=O)CCCC2 > (2553) N-[3-(N-(4,5,6,7-tetrahydrobenzothiazol-2-yl)carbamoyl)phenyl]propanamide > (2553) 5 > (2553) 4 > (2553) 2 > (2553) -4.40138816833496 > (2553) 3.53272819519043 > (2553) 2 > (2553) 2 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 0 0 0 0 0 0999 V2000 -1.9900 -0.8600 0.0000 C 0 0 0 0 0 0 -1.5100 -1.7400 0.0000 C 0 0 0 0 0 0 -0.5500 -1.5500 0.0000 O 0 0 0 0 0 0 -0.4300 -0.5600 0.0000 C 0 0 0 0 0 0 -1.3500 -0.1600 0.0000 N 0 0 0 0 0 0 0.4000 -0.0800 0.0000 C 0 0 0 0 0 0 0.4000 0.9000 0.0000 C 0 0 0 0 0 0 1.2200 1.3800 0.0000 C 0 0 0 0 0 0 2.0900 0.9000 0.0000 C 0 0 0 0 0 0 2.0900 -0.0800 0.0000 C 0 0 0 0 0 0 1.2400 -0.5600 0.0000 C 0 0 0 0 0 0 2.9500 1.3800 0.0000 N 0 0 0 0 0 0 3.8000 0.8800 0.0000 C 0 0 0 0 0 0 3.7600 -0.0800 0.0000 C 0 0 0 0 0 0 4.7000 -0.5400 0.0000 C 0 0 0 0 0 0 4.7000 -1.6700 0.0000 C 0 0 0 0 0 0 5.6000 -2.2100 0.0000 C 0 0 0 0 0 0 6.5600 -1.6400 0.0000 C 0 0 0 0 0 0 6.5600 -0.5400 0.0000 C 0 0 0 0 0 0 5.6000 -0.0900 0.0000 C 0 0 0 0 0 0 4.6100 1.3800 0.0000 O 0 0 0 0 0 0 -1.9900 -2.5500 0.0000 C 0 0 0 0 0 0 -3.0100 -2.5600 0.0000 C 0 0 0 0 0 0 -3.5100 -1.7100 0.0000 C 0 0 0 0 0 0 -3.0100 -0.8600 0.0000 C 0 0 0 0 0 0 -4.5400 -1.7100 0.0000 N 0 0 0 0 0 0 -5.0400 -0.8600 0.0000 C 0 0 0 0 0 0 -4.5700 -0.0100 0.0000 C 0 0 0 0 0 0 -5.0900 0.8300 0.0000 C 0 0 0 0 0 0 -4.5900 1.7300 0.0000 C 0 0 0 0 0 0 -5.0900 2.5600 0.0000 C 0 0 0 0 0 0 -6.0700 2.5600 0.0000 C 0 0 0 0 0 0 -6.5600 1.7000 0.0000 C 0 0 0 0 0 0 -6.0400 0.8300 0.0000 C 0 0 0 0 0 0 -6.0400 -0.8600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 25 2 0 2 3 1 0 2 22 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 13 14 1 0 13 21 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 27 35 2 0 28 29 1 0 29 30 2 0 29 34 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 M END > (2554) ST066469 > (2554) C29H23N3O3 > (2554) 461.520050048828 > (2554) > (2554) 32 > (2554) B > (2554) 11 > (2554) MyriaScreenII > (2554) http://myriascreen.com/ > (2554) c12c(oc(n1)c1ccc(NC(Cc3ccccc3)=O)cc1)ccc(c2)NC(Cc1ccccc1)=O > (2554) 2-phenyl-N-{2-[4-(2-phenylacetylamino)phenyl]benzoxazol-5-yl}acetamide > (2554) 6 > (2554) 3 > (2554) 2 > (2554) -6.05253887176514 > (2554) 6.52489614486694 > (2554) 3 > (2554) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.1000 0.1900 0.0000 C 0 0 0 0 0 0 -2.5000 -0.7300 0.0000 C 0 0 0 0 0 0 -1.7500 -1.3700 0.0000 C 0 0 0 0 0 0 -0.8900 -0.8800 0.0000 C 0 0 0 0 0 0 -1.1100 0.1000 0.0000 N 0 0 0 0 0 0 -0.4400 0.8400 0.0000 C 0 0 0 0 0 0 0.5300 0.6400 0.0000 C 0 0 0 0 0 0 1.2100 1.3900 0.0000 N 0 0 0 0 0 0 2.1900 1.1800 0.0000 C 0 0 0 0 0 0 2.5100 0.2300 0.0000 C 0 0 0 0 0 0 3.4900 0.0400 0.0000 C 0 0 0 0 0 0 4.1500 0.7900 0.0000 C 0 0 0 0 0 0 3.8300 1.7400 0.0000 C 0 0 0 0 0 0 2.8600 1.9400 0.0000 C 0 0 0 0 0 0 2.5200 2.8900 0.0000 C 0 0 0 0 0 0 1.8400 -0.5100 0.0000 C 0 0 0 0 0 0 0.8500 -0.3100 0.0000 O 0 0 0 0 0 0 -1.8600 -2.3700 0.0000 C 0 0 0 0 0 0 -2.7600 -2.7900 0.0000 O 0 0 0 0 0 0 -3.5700 -2.2000 0.0000 C 0 0 0 0 0 0 -1.0500 -2.9600 0.0000 O 0 0 0 0 0 0 -3.5000 -0.8300 0.0000 C 0 0 0 0 0 0 -4.0900 -0.0300 0.0000 C 0 0 0 0 0 0 -3.6900 0.8900 0.0000 C 0 0 0 0 0 0 -2.6900 1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 25 2 0 2 3 1 0 2 22 2 0 3 4 2 0 3 18 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 17 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 18 19 1 0 18 21 2 0 19 20 1 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (2555) ST066487 > (2555) C20H20N2O3 > (2555) 336.390472412109 > (2555) > (2555) 32 > (2555) C > (2555) 11 > (2555) MyriaScreenII > (2555) http://myriascreen.com/ > (2555) c12c(c(C(OC)=O)cn1CC(Nc1c(cccc1C)C)=O)cccc2 > (2555) methyl 1-{[N-(2,6-dimethylphenyl)carbamoyl]methyl}indole-3-carboxylate > (2555) 5 > (2555) 4 > (2555) 4 > (2555) -5.08149242401123 > (2555) 5.0880241394043 > (2555) 3 > (2555) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 1.7200 0.7400 0.0000 C 0 0 0 0 0 0 0.8500 0.2500 0.0000 N 0 0 0 0 0 0 0.8500 -0.7500 0.0000 C 0 0 0 0 0 0 -0.0200 -1.2500 0.0000 C 0 0 0 0 0 0 -0.0200 -2.2600 0.0000 N 0 0 0 0 0 0 -0.8900 -2.7500 0.0000 C 0 0 0 0 0 0 -1.7500 -2.2600 0.0000 C 0 0 0 0 0 0 -2.6000 -2.7500 0.0000 C 0 0 0 0 0 0 -0.8900 -3.7500 0.0000 O 0 0 0 0 0 0 2.5900 0.2400 0.0000 O 0 0 0 0 0 0 2.5900 2.2500 0.0000 C 0 0 0 0 0 0 2.6000 3.2400 0.0000 C 0 0 0 0 0 0 1.7400 3.7500 0.0000 C 0 0 0 0 0 0 0.8600 3.2600 0.0000 C 0 0 0 0 0 0 0.8500 2.2600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 16 1 0 2 3 1 0 2 11 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 10 2 0 8 9 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (2556) ST066501 > (2556) C11H15N3O2 > (2556) 221.259124755859 > (2556) > (2556) 32 > (2556) D > (2556) 11 > (2556) MyriaScreenII > (2556) http://myriascreen.com/ > (2556) c1(C(NCCNC(CC)=O)=O)ccccn1 > (2556) N-[2-(2-pyridylcarbonylamino)ethyl]propanamide > (2556) 5 > (2556) 4 > (2556) 5 > (2556) -2.88871550559998 > (2556) 8.77530872821808E-02 > (2556) 2 > (2556) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.4600 0.7600 0.0000 C 0 0 0 0 0 0 -0.4100 0.2600 0.0000 N 0 0 0 0 0 0 -1.2800 0.7600 0.0000 C 0 0 0 0 0 0 -2.1300 0.2700 0.0000 C 0 0 0 0 0 0 -2.9900 0.7600 0.0000 C 0 0 0 0 0 0 -3.0000 1.7700 0.0000 C 0 0 0 0 0 0 -2.1300 2.2700 0.0000 C 0 0 0 0 0 0 -1.2700 1.7700 0.0000 C 0 0 0 0 0 0 -3.8600 0.2600 0.0000 C 0 0 0 0 0 0 -2.1300 -0.7300 0.0000 C 0 0 0 0 0 0 1.3300 0.2600 0.0000 C 0 0 0 0 0 0 2.2000 0.7600 0.0000 N 0 0 0 0 0 0 3.0600 0.2600 0.0000 C 0 0 0 0 0 0 3.0600 -0.7400 0.0000 C 0 0 0 0 0 0 3.8600 -1.3200 0.0000 O 0 0 0 0 0 0 3.5500 -2.2700 0.0000 C 0 0 0 0 0 0 2.5400 -2.2600 0.0000 C 0 0 0 0 0 0 2.2400 -1.3200 0.0000 C 0 0 0 0 0 0 1.3300 -0.7400 0.0000 O 0 0 0 0 0 0 0.4600 1.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 20 2 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 10 1 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 11 12 1 0 11 19 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 18 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (2557) ST066508 > (2557) C15H20N2O3 > (2557) 276.335479736328 > (2557) > (2557) 32 > (2557) E > (2557) 11 > (2557) MyriaScreenII > (2557) http://myriascreen.com/ > (2557) C(Nc1c(c(C)ccc1)C)(C(NCC1OCCC1)=O)=O > (2557) N-(2,3-dimethylphenyl)-N'-(oxolan-2-ylmethyl)ethane-1,2-diamide > (2557) 5 > (2557) 4 > (2557) 3 > (2557) -3.77566242218018 > (2557) 2.30377292633057 > (2557) 3 > (2557) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.4600 1.0100 0.0000 C 0 0 0 0 0 0 -1.3300 0.5100 0.0000 C 0 0 0 0 0 0 -2.2000 1.0100 0.0000 N 0 0 0 0 0 0 -3.0700 0.5000 0.0000 C 0 0 0 0 0 0 -3.0600 -0.4800 0.0000 C 0 0 0 0 0 0 -3.8700 -1.0700 0.0000 O 0 0 0 0 0 0 -3.5600 -2.0300 0.0000 C 0 0 0 0 0 0 -2.5600 -2.0200 0.0000 C 0 0 0 0 0 0 -2.2500 -1.0700 0.0000 C 0 0 0 0 0 0 -1.3300 -0.4800 0.0000 O 0 0 0 0 0 0 0.4100 0.5200 0.0000 N 0 0 0 0 0 0 1.2800 1.0300 0.0000 C 0 0 0 0 0 0 2.1500 0.5300 0.0000 C 0 0 0 0 0 0 3.0000 1.0300 0.0000 C 0 0 0 0 0 0 3.0000 2.0300 0.0000 C 0 0 0 0 0 0 3.8700 0.5400 0.0000 C 0 0 0 0 0 0 3.8700 -0.4600 0.0000 C 0 0 0 0 0 0 3.0100 -0.9700 0.0000 C 0 0 0 0 0 0 2.1500 -0.4700 0.0000 C 0 0 0 0 0 0 -0.4700 2.0200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 20 2 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 1 0 8 9 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 19 2 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (2558) ST066516 > (2558) C15H20N2O3 > (2558) 276.335479736328 > (2558) > (2558) 32 > (2558) F > (2558) 11 > (2558) MyriaScreenII > (2558) http://myriascreen.com/ > (2558) C(C(NCC1OCCC1)=O)(NCc1c(C)cccc1)=O > (2558) N-[(2-methylphenyl)methyl]-N'-(oxolan-2-ylmethyl)ethane-1,2-diamide > (2558) 5 > (2558) 4 > (2558) 5 > (2558) -3.79643082618713 > (2558) 2.28062629699707 > (2558) 3 > (2558) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.3900 -0.5900 0.0000 N 0 0 0 0 0 0 -2.1900 0.1000 0.0000 C 0 0 0 0 0 0 -1.7700 1.0300 0.0000 C 0 0 0 0 0 0 -0.8100 0.9100 0.0000 C 0 0 0 0 0 0 -0.1200 1.6600 0.0000 C 0 0 0 0 0 0 0.8700 1.6600 0.0000 N 0 0 0 0 0 0 1.5500 2.4000 0.0000 C 0 0 0 0 0 0 1.2200 3.3400 0.0000 C 0 0 0 0 0 0 1.8700 4.1000 0.0000 C 0 0 0 0 0 0 2.8400 3.9200 0.0000 C 0 0 0 0 0 0 3.1700 2.9300 0.0000 C 0 0 0 0 0 0 2.5000 2.2000 0.0000 C 0 0 0 0 0 0 2.8200 1.2700 0.0000 C 0 0 0 0 0 0 1.5600 5.0700 0.0000 Cl 0 0 0 0 0 0 -0.3800 2.6500 0.0000 O 0 0 0 0 0 0 -0.6300 -0.1000 0.0000 C 0 0 0 0 0 0 -3.1700 -0.1100 0.0000 O 0 0 0 0 0 0 -1.4500 -1.5700 0.0000 C 0 0 0 0 0 0 -0.6600 -2.0600 0.0000 C 0 0 0 0 0 0 -0.6900 -3.1000 0.0000 C 0 0 0 0 0 0 -1.5900 -3.5100 0.0000 C 0 0 0 0 0 0 -2.4400 -2.9600 0.0000 C 0 0 0 0 0 0 -2.3500 -1.9700 0.0000 C 0 0 0 0 0 0 -1.6700 -4.5800 0.0000 O 0 0 0 0 0 0 -2.5200 -5.0700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 24 25 1 0 M END > (2559) ST066628 > (2559) C19H19ClN2O3 > (2559) 358.824249267578 > (2559) > (2559) 32 > (2559) G > (2559) 11 > (2559) MyriaScreenII > (2559) http://myriascreen.com/ > (2559) N1(C(CC(C1)C(Nc1cc(Cl)ccc1C)=O)=O)c1ccc(cc1)OC > (2559) N-(5-chloro-2-methylphenyl)[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carboxami de > (2559) 5 > (2559) 4 > (2559) 1 > (2559) -4.71259593963623 > (2559) 3.95167231559753 > (2559) 3 > (2559) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 0.8500 1.5200 0.0000 C 0 0 0 0 0 0 0.6500 2.4900 0.0000 N 0 0 0 0 0 0 1.5100 2.9700 0.0000 C 0 0 0 0 0 0 2.2300 2.3000 0.0000 C 0 0 0 0 0 0 1.7900 1.3900 0.0000 S 0 0 0 0 0 0 3.2100 2.4600 0.0000 C 0 0 0 0 0 0 3.8700 1.6900 0.0000 C 0 0 0 0 0 0 1.7100 3.9300 0.0000 C 0 0 0 0 0 0 2.6800 4.2600 0.0000 C 0 0 0 0 0 0 2.9000 5.2200 0.0000 C 0 0 0 0 0 0 2.2300 5.9500 0.0000 C 0 0 0 0 0 0 1.2300 5.6600 0.0000 C 0 0 0 0 0 0 1.0000 4.6200 0.0000 C 0 0 0 0 0 0 0.1700 0.7800 0.0000 N 0 0 0 0 0 0 -0.8200 0.7800 0.0000 C 0 0 0 0 0 0 -1.5100 0.0300 0.0000 C 0 0 0 0 0 0 -1.3300 -0.9700 0.0000 C 0 0 0 0 0 0 -2.0900 -1.4600 0.0000 N 0 0 0 0 0 0 -2.8900 -0.7700 0.0000 C 0 0 0 0 0 0 -2.4700 0.1500 0.0000 C 0 0 0 0 0 0 -3.8700 -0.9800 0.0000 O 0 0 0 0 0 0 -2.1500 -2.4500 0.0000 C 0 0 0 0 0 0 -3.0500 -2.8400 0.0000 C 0 0 0 0 0 0 -3.1400 -3.8400 0.0000 C 0 0 0 0 0 0 -2.2900 -4.3900 0.0000 C 0 0 0 0 0 0 -1.3900 -3.9700 0.0000 C 0 0 0 0 0 0 -1.3600 -2.9400 0.0000 C 0 0 0 0 0 0 -2.3700 -5.4600 0.0000 O 0 0 0 0 0 0 -3.2200 -5.9500 0.0000 C 0 0 0 0 0 0 -1.0800 1.7700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 15 30 2 0 16 17 1 0 16 20 1 0 17 18 1 0 18 19 1 0 18 22 1 0 19 20 1 0 19 21 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 28 1 0 26 27 2 0 28 29 1 0 M END > (2560) ST066632 > (2560) C23H23N3O3S > (2560) 421.520050048828 > (2560) > (2560) 32 > (2560) H > (2560) 11 > (2560) MyriaScreenII > (2560) http://myriascreen.com/ > (2560) c1(nc(c2ccccc2)c(s1)CC)NC(C1CN(c2ccc(cc2)OC)C(C1)=O)=O > (2560) N-(5-ethyl-4-phenyl(1,3-thiazol-2-yl))[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-y l]carboxamide > (2560) 6 > (2560) 4 > (2560) 2 > (2560) -5.37605094909668 > (2560) 4.84184217453003 > (2560) 3 > (2560) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -2.1500 -0.7400 0.0000 C 0 0 0 0 0 0 -2.1500 -1.7300 0.0000 C 0 0 0 0 0 0 -1.2900 -2.2300 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7300 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7400 0.0000 C 0 0 0 0 0 0 -1.2900 -0.2500 0.0000 C 0 0 0 0 0 0 -1.2900 0.7400 0.0000 O 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.2900 -0.7400 0.0000 C 0 0 0 0 0 0 1.2900 -1.7300 0.0000 C 0 0 0 0 0 0 0.4300 -2.2300 0.0000 O 0 0 0 0 0 0 2.1500 -2.2300 0.0000 N 0 0 0 0 0 0 2.1500 -0.2500 0.0000 C 0 0 0 0 0 0 3.0000 -0.7400 0.0000 N 0 0 0 0 0 0 0.4300 0.7400 0.0000 C 0 0 0 0 0 0 1.2900 1.2400 0.0000 C 0 0 0 0 0 0 1.2900 2.2300 0.0000 C 0 0 0 0 0 0 0.4300 2.7300 0.0000 C 0 0 0 0 0 0 -0.4300 2.2300 0.0000 C 0 0 0 0 0 0 -0.4300 1.2400 0.0000 C 0 0 0 0 0 0 0.9200 1.7100 0.0000 C 0 0 0 0 0 0 -3.0000 -2.2300 0.0000 C 0 0 0 0 0 0 -2.1500 -2.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 22 1 0 2 23 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 13 1 0 10 11 1 0 10 12 1 0 13 14 3 0 15 16 1 0 15 20 1 0 15 21 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (2561) R498424 > (2561) C19H22N2O2 > (2561) 310.395965576172 > (2561) > (2561) 33 > (2561) A > (2561) 2 > (2561) MyriaScreenII > (2561) http://myriascreen.com/ > (2561) C1C(CC2=C(C1=O)C(C(=C(O2)N)C#N)C12CCC(C=C1)C2)(C)C > (2561) 2-amino-4-bicyclo[2.2.1]hept-2-enyl-7,7-dimethyl-5-oxo-4H-6,7,8-trihydrochrome ne-3-carbonitrile > (2561) 4 > (2561) 4 > (2561) 1 > (2561) -4.54448461532593 > (2561) 3.97113871574402 > (2561) 2 > (2561) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.1100 -1.4600 0.0000 C 0 0 0 0 0 0 -2.1100 -2.4400 0.0000 C 0 0 0 0 0 0 -1.2700 -2.9300 0.0000 O 0 0 0 0 0 0 -0.4200 -2.4400 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4600 0.0000 C 0 0 0 0 0 0 -1.2700 -0.9800 0.0000 C 0 0 0 0 0 0 -1.2700 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 1.4600 0.0000 C 0 0 0 0 0 0 -1.2700 1.9500 0.0000 C 0 0 0 0 0 0 -2.1100 1.4600 0.0000 C 0 0 0 0 0 0 -2.1100 0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 2.9300 0.0000 Cl 0 0 0 0 0 0 0.4200 0.0000 0.0000 Cl 0 0 0 0 0 0 1.2700 -1.4600 0.0000 C 0 0 0 0 0 0 1.2700 -2.4400 0.0000 N 0 0 0 0 0 0 0.4200 -2.9300 0.0000 N 0 0 0 0 0 0 2.1100 -0.9800 0.0000 C 0 0 0 0 0 0 2.9600 -1.4600 0.0000 C 0 0 0 0 0 0 3.8000 -0.9800 0.0000 C 0 0 0 0 0 0 3.8000 0.0000 0.0000 C 0 0 0 0 0 0 2.9600 0.4900 0.0000 C 0 0 0 0 0 0 2.1100 0.0000 0.0000 C 0 0 0 0 0 0 -2.9600 -2.9300 0.0000 N 0 0 0 0 0 0 -2.9600 -0.9800 0.0000 C 0 0 0 0 0 0 -3.8000 -1.4600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 24 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 15 16 2 0 15 18 1 0 16 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 25 26 3 0 M END > (2562) R498483 > (2562) C19H12Cl2N4O > (2562) 383.236053466797 > (2562) > (2562) 33 > (2562) B > (2562) 2 > (2562) MyriaScreenII > (2562) http://myriascreen.com/ > (2562) C1(=C(Oc2c(C1c1c(cc(cc1)Cl)Cl)c(n[nH]2)c1ccccc1)N)C#N > (2562) 6-amino-4-(2,4-dichlorophenyl)-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitril e > (2562) 5 > (2562) 4 > (2562) 1 > (2562) -4.82037353515625 > (2562) 4.75132417678833 > (2562) 1 > (2562) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -2.2500 0.0000 O 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 2.2500 0.0000 C 0 0 0 0 0 0 0.4300 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -2.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -2.7500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 O 0 0 0 0 0 0 2.1700 -2.2500 0.0000 N 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 13 19 2 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 21 22 3 0 M END > (2563) R498645 > (2563) C18H24N2O2 > (2563) 300.400848388672 > (2563) > (2563) 33 > (2563) C > (2563) 2 > (2563) MyriaScreenII > (2563) http://myriascreen.com/ > (2563) C1(=C(OC2=C(C1C1CCCCC1)C(CC(C2)(C)C)=O)N)C#N > (2563) 2-amino-4-cyclohexyl-7,7-dimethyl-5-oxo-4H-6,7,8-trihydrochromene-3-carbonitri le > (2563) 4 > (2563) 4 > (2563) 1 > (2563) -4.49017286300659 > (2563) 3.90424990653992 > (2563) 2 > (2563) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -1.2700 0.0000 0.0000 C 0 0 0 0 0 0 -1.2700 -0.9800 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4600 0.0000 O 0 0 0 0 0 0 0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 1.4600 0.0000 C 0 0 0 0 0 0 0.4200 1.9500 0.0000 C 0 0 0 0 0 0 0.4200 2.9300 0.0000 C 0 0 0 0 0 0 -0.4200 3.4200 0.0000 C 0 0 0 0 0 0 -1.2700 2.9300 0.0000 C 0 0 0 0 0 0 -1.2700 1.9500 0.0000 C 0 0 0 0 0 0 -0.4200 4.3900 0.0000 Cl 0 0 0 0 0 0 1.2700 3.4200 0.0000 Cl 0 0 0 0 0 0 2.1100 0.0000 0.0000 C 0 0 0 0 0 0 2.1100 -0.9800 0.0000 N 0 0 0 0 0 0 1.2700 -1.4600 0.0000 N 0 0 0 0 0 0 1.2700 -2.4400 0.0000 C 0 0 0 0 0 0 0.4200 -2.9300 0.0000 C 0 0 0 0 0 0 0.4200 -3.9000 0.0000 C 0 0 0 0 0 0 1.2700 -4.3900 0.0000 C 0 0 0 0 0 0 2.1100 -3.9000 0.0000 C 0 0 0 0 0 0 2.1100 -2.9300 0.0000 C 0 0 0 0 0 0 2.9600 0.4900 0.0000 C 0 0 0 0 0 0 -2.1100 -1.4600 0.0000 N 0 0 0 0 0 0 -2.1100 0.4900 0.0000 C 0 0 0 0 0 0 -2.9600 0.0000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 25 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 13 1 0 11 12 2 0 15 16 2 0 15 24 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 26 27 3 0 M END > (2564) R498971 > (2564) C20H14Cl2N4O > (2564) 397.262908935547 > (2564) > (2564) 33 > (2564) D > (2564) 2 > (2564) MyriaScreenII > (2564) http://myriascreen.com/ > (2564) C1(=C(Oc2c(C1c1cc(c(cc1)Cl)Cl)c(nn2c1ccccc1)C)N)C#N > (2564) 6-amino-4-(3,4-dichlorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-ca rbonitrile > (2564) 5 > (2564) 4 > (2564) 1 > (2564) -5.21610021591187 > (2564) 5.31857824325562 > (2564) 1 > (2564) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 O 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 3.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 Cl 0 0 0 0 0 0 1.3000 1.2500 0.0000 F 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -2.7500 0.0000 N 0 0 0 0 0 0 2.1600 -3.2500 0.0000 C 0 0 0 0 0 0 3.0300 -2.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 N 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 24 25 3 0 M END > (2565) R499188 > (2565) C19H11ClFN3O > (2565) 351.767059326172 > (2565) > (2565) 33 > (2565) E > (2565) 2 > (2565) MyriaScreenII > (2565) http://myriascreen.com/ > (2565) C1(=C(Oc2c(C1c1c(cccc1Cl)F)ccc1c2nccc1)N)C#N > (2565) 2-amino-4-(6-chloro-2-fluorophenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile > (2565) 4 > (2565) 4 > (2565) 1 > (2565) -4.62836837768555 > (2565) 3.90816140174866 > (2565) 1 > (2565) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.9000 0.3000 0.0000 C 0 0 0 0 0 0 -2.9000 -0.7000 0.0000 C 0 0 0 0 0 0 -2.0300 -1.2000 0.0000 N 0 0 0 0 0 0 -1.1700 -0.7000 0.0000 C 0 0 0 0 0 0 -1.1700 0.3000 0.0000 C 0 0 0 0 0 0 -2.0300 0.8000 0.0000 C 0 0 0 0 0 0 -2.0300 1.8000 0.0000 O 0 0 0 0 0 0 -0.3000 0.8000 0.0000 C 0 0 0 0 0 0 0.5600 0.3000 0.0000 C 0 0 0 0 0 0 1.4300 0.8000 0.0000 N 0 0 0 0 0 0 2.2900 0.3000 0.0000 C 0 0 0 0 0 0 3.1600 0.8000 0.0000 C 0 0 0 0 0 0 4.1300 0.5400 0.0000 C 0 0 0 0 0 0 4.6300 -0.3300 0.0000 C 0 0 0 0 0 0 4.3700 -1.3000 0.0000 C 0 0 0 0 0 0 3.5000 -1.8000 0.0000 C 0 0 0 0 0 0 2.5300 -1.5400 0.0000 C 0 0 0 0 0 0 2.0300 -0.6700 0.0000 C 0 0 0 0 0 0 0.5600 -0.7000 0.0000 O 0 0 0 0 0 0 -0.3000 -1.2000 0.0000 O 0 0 0 0 0 0 -3.7600 -1.2000 0.0000 C 0 0 0 0 0 0 -4.6300 -0.7000 0.0000 C 0 0 0 0 0 0 -4.6300 0.3000 0.0000 C 0 0 0 0 0 0 -3.7600 0.8000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 20 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 11 12 1 0 11 18 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (2566) R500879 > (2566) C19H24N2O3 > (2566) 328.411254882813 > (2566) > (2566) 33 > (2566) F > (2566) 2 > (2566) MyriaScreenII > (2566) http://myriascreen.com/ > (2566) c12c([nH]c(c(c1O)CC(NC1CCCCCCC1)=O)=O)cccc2 > (2566) N-cyclooctyl-2-(4-hydroxy-2-oxo(3-hydroquinolyl))acetamide > (2566) 5 > (2566) 4 > (2566) 4 > (2566) -4.64304161071777 > (2566) 4.4522533416748 > (2566) 3 > (2566) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 O 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 2.2500 0.0000 C 0 0 0 0 0 0 -3.9000 1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 O 0 0 0 0 0 0 2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.7500 0.0000 O 0 0 0 0 0 0 3.0300 -2.2500 0.0000 O 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 1 0 2 22 2 0 3 4 1 0 4 5 2 0 4 14 1 0 5 6 1 0 5 11 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 2 0 M END > (2567) R503010 > (2567) C17H18O5 > (2567) 302.326934814453 > (2567) > (2567) 33 > (2567) G > (2567) 2 > (2567) MyriaScreenII > (2567) http://myriascreen.com/ > (2567) c12c(oc3c(c1CCCC2)ccc(c3C)OC(C)C(O)=O)=O > (2567) 2-(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[1,2-c]chromen-3-yloxy)propanoic aci d > (2567) 5 > (2567) 4 > (2567) 4 > (2567) -4.35112380981445 > (2567) 3.98449850082397 > (2567) 5 > (2567) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 N 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 S 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 2.5000 0.0000 C 0 0 0 0 0 0 -3.9000 2.0000 0.0000 C 0 0 0 0 0 0 -3.9000 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 15 16 2 0 15 20 1 0 16 17 1 0 16 21 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (2568) R506338 > (2568) C18H16N2S > (2568) 292.404510498047 > (2568) > (2568) 33 > (2568) H > (2568) 2 > (2568) MyriaScreenII > (2568) http://myriascreen.com/ > (2568) c1(c(nc(cn1)c1ccc(cc1)C)S)c1c(cccc1)C > (2568) 3-(2-methylphenyl)-6-(4-methylphenyl)pyrazine-2-thiol > (2568) 2 > (2568) 4 > (2568) 2 > (2568) -4.93134498596191 > (2568) 5.06961011886597 > (2568) 0 > (2568) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.9300 0.4800 0.0000 N 0 0 0 0 0 0 -2.9300 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 -0.9700 0.0000 N 0 0 0 0 0 0 -1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 0.9700 0.0000 C 0 0 0 0 0 0 -2.0900 1.9300 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 1.2600 -0.9700 0.0000 S 0 0 0 0 0 0 2.0900 -0.4800 0.0000 C 0 0 0 0 0 0 2.9300 -0.9700 0.0000 C 0 0 0 0 0 0 3.7700 -0.4800 0.0000 C 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 2.0900 0.4800 0.0000 C 0 0 0 0 0 0 2.9300 0.9700 0.0000 C 0 0 0 0 0 0 2.0900 1.4500 0.0000 C 0 0 0 0 0 0 -2.0900 -1.9300 0.0000 C 0 0 0 0 0 0 -3.7700 -0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 18 2 0 M END > (2569) R507156 > (2569) C13H18N4O2S > (2569) 294.377685546875 > (2569) > (2569) 33 > (2569) A > (2569) 3 > (2569) MyriaScreenII > (2569) http://myriascreen.com/ > (2569) [nH]1c(n(c2c(c1=O)n(c(n2)SCCC)CC(C)=C)C)=O > (2569) 3-methyl-7-(2-methylprop-2-enyl)-8-propylthio-1,3,7-trihydropurine-2,6-dione > (2569) 6 > (2569) 4 > (2569) 5 > (2569) -4.01341867446899 > (2569) 2.43411207199097 > (2569) 2 > (2569) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -2.0200 0.9300 0.0000 C 0 0 0 0 0 0 -2.0200 0.0000 0.0000 C 0 0 0 0 0 0 -1.2100 -0.4700 0.0000 C 0 0 0 0 0 0 -0.4000 0.0000 0.0000 C 0 0 0 0 0 0 -0.4000 0.9300 0.0000 C 0 0 0 0 0 0 -1.2100 1.4000 0.0000 C 0 0 0 0 0 0 1.2100 0.9300 0.0000 C 0 0 0 0 0 0 1.2100 0.0000 0.0000 N 0 0 0 0 0 0 0.4000 -0.4700 0.0000 C 0 0 0 0 0 0 0.4000 -1.4000 0.0000 O 0 0 0 0 0 0 2.0200 -0.4700 0.0000 C 0 0 0 0 0 0 2.8300 0.0000 0.0000 S 0 0 0 0 0 0 3.6400 -0.4700 0.0000 C 0 0 0 0 0 0 3.6400 -1.4000 0.0000 C 0 0 0 0 0 0 2.0200 -1.4000 0.0000 N 0 0 0 0 0 0 2.0200 1.4000 0.0000 O 0 0 0 0 0 0 -2.8300 -0.4700 0.0000 C 0 0 0 0 0 0 -3.6400 0.0000 0.0000 O 0 0 0 0 0 0 -2.8300 -1.4000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 2 0 14 15 1 0 17 18 1 0 17 19 2 0 M END > (2570) R507369 > (2570) C12H6N2O4S > (2570) 274.256713867188 > (2570) > (2570) 33 > (2570) B > (2570) 3 > (2570) MyriaScreenII > (2570) http://myriascreen.com/ > (2570) c1c(cc2c(c1)C(N(C2=O)c1sccn1)=O)C(O)=O > (2570) 1,3-dioxo-2-(1,3-thiazol-2-yl)benzo[c]azolidine-5-carboxylic acid > (2570) 6 > (2570) 4 > (2570) 2 > (2570) -2.80270671844482 > (2570) -0.662291407585144 > (2570) 4 > (2570) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 23 0 0 0 0 0 0 0 0999 V2000 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 O 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 N 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 4.7600 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 O 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -2.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 12 14 1 0 15 16 1 0 16 17 1 0 16 18 1 0 20 21 1 0 20 22 1 0 20 23 1 0 M END > (2571) R508152 > (2571) C20H33NO2 > (2571) 319.487548828125 > (2571) > (2571) 33 > (2571) C > (2571) 3 > (2571) MyriaScreenII > (2571) http://myriascreen.com/ > (2571) c1(ccc(cc1)OCC(N(CC(C)C)CC(C)C)=O)C(C)(C)C > (2571) 2-[4-(tert-butyl)phenoxy]-N,N-bis(2-methylpropyl)acetamide > (2571) 3 > (2571) 3 > (2571) 6 > (2571) -5.71159410476685 > (2571) 6.89021062850952 > (2571) 2 > (2571) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 23 0 0 1 0 0 0 0 0999 V2000 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 S 0 0 0 0 0 0 0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 1 0 0 0 2.2900 0.5700 0.0000 H 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 5.2000 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.7500 0.0000 O 0 0 0 0 0 0 0.8700 1.7500 0.0000 O 0 0 0 0 0 0 0.0000 1.2500 0.0000 O 0 0 0 0 0 0 0.0000 -0.7500 0.0000 O 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 N 0 0 0 0 0 0 -4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 -5.2000 -1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 18 2 0 7 19 2 0 9 8 1 0 9 10 1 1 9 11 1 0 9 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 15 17 2 0 20 21 1 0 21 22 1 0 21 23 2 0 M END > (2572) R508314 > (2572) C14H20N2O5S > (2572) 328.389282226563 > (2572) > (2572) 33 > (2572) D > (2572) 3 > (2572) MyriaScreenII > (2572) http://myriascreen.com/ > (2572) c1(ccc(cc1)S(N[C@@H](CCCC)C(O)=O)(=O)=O)NC(C)=O > (2572) (2S)-2-({[4-(acetylamino)phenyl]sulfonyl}amino)hexanoic acid > (2572) 7 > (2572) 4 > (2572) 5 > (2572) -3.57459878921509 > (2572) 1.49824798107147 > (2572) 5 > (2572) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 22 0 0 1 0 0 0 0 0999 V2000 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8600 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -1.7500 0.0000 C 0 0 0 0 0 0 0.8600 0.2500 0.0000 S 0 0 0 0 0 0 1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 1 0 0 0 3.1600 0.5800 0.0000 H 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.2500 0.0000 O 0 0 0 0 0 0 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 O 0 0 0 0 0 0 1.7300 1.7500 0.0000 O 0 0 0 0 0 0 0.8600 1.2500 0.0000 O 0 0 0 0 0 0 0.8600 -0.7500 0.0000 O 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 N 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 17 2 0 7 18 2 0 9 8 1 0 9 10 1 1 9 11 1 0 9 14 1 0 11 12 1 0 11 13 1 0 14 15 1 0 14 16 2 0 19 20 1 0 20 21 1 0 20 22 2 0 M END > (2573) R508438 > (2573) C12H16N2O6S > (2573) 316.334930419922 > (2573) > (2573) 33 > (2573) E > (2573) 3 > (2573) MyriaScreenII > (2573) http://myriascreen.com/ > (2573) c1(ccc(cc1)S(N[C@@H]([C@H](O)C)C(O)=O)(=O)=O)NC(C)=O > (2573) (2S)-2-({[4-(acetylamino)phenyl]sulfonyl}amino)-3-hydroxybutanoic acid > (2573) 8 > (2573) 4 > (2573) 3 > (2573) -2.66943669319153 > (2573) -0.929060578346252 > (2573) 6 > (2573) 4 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 0.5000 0.0000 C 0 0 0 0 0 0 -1.2900 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.2900 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 S 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1600 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 4.7600 -0.5000 0.0000 O 0 0 0 0 0 0 3.9000 -2.0000 0.0000 O 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 0.0000 0.0000 O 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 17 2 0 7 18 2 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 14 16 2 0 19 20 1 0 20 21 1 0 20 22 2 0 M END > (2574) R508446 > (2574) C14H18N2O5S > (2574) 326.373413085938 > (2574) > (2574) 33 > (2574) F > (2574) 3 > (2574) MyriaScreenII > (2574) http://myriascreen.com/ > (2574) c1(ccc(cc1)S(N1CCC(CC1)C(O)=O)(=O)=O)NC(C)=O > (2574) 1-{[4-(acetylamino)phenyl]sulfonyl}piperidine-4-carboxylic acid > (2574) 7 > (2574) 4 > (2574) 2 > (2574) -3.37168216705322 > (2574) 0.551149845123291 > (2574) 5 > (2574) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 1.3000 -1.5000 0.0000 O 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 3 15 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > (2575) R508551 > (2575) C17H14O3 > (2575) 266.296356201172 > (2575) > (2575) 33 > (2575) G > (2575) 3 > (2575) MyriaScreenII > (2575) http://myriascreen.com/ > (2575) c12c(c(c(c(o1)=O)Cc1ccccc1)C)ccc(c2)O > (2575) 7-hydroxy-4-methyl-3-benzylchromen-2-one > (2575) 3 > (2575) 4 > (2575) 2 > (2575) -4.44387054443359 > (2575) 4.50458431243896 > (2575) 3 > (2575) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 1.3000 -1.0000 0.0000 O 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 3 15 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 M END > (2576) R508578 > (2576) C18H16O3 > (2576) 280.3232421875 > (2576) > (2576) 33 > (2576) H > (2576) 3 > (2576) MyriaScreenII > (2576) http://myriascreen.com/ > (2576) c12c(c(c(c(o1)=O)Cc1ccccc1)C)ccc(c2C)O > (2576) 7-hydroxy-4,8-dimethyl-3-benzylchromen-2-one > (2576) 3 > (2576) 4 > (2576) 2 > (2576) -4.74886608123779 > (2576) 5.1384449005127 > (2576) 3 > (2576) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 2.5200 -1.7000 0.0000 O 0 0 0 0 0 0 3.3600 -1.2100 0.0000 C 0 0 0 0 0 0 3.3600 -0.2400 0.0000 C 0 0 0 0 0 0 4.2000 0.2400 0.0000 C 0 0 0 0 0 0 5.0400 -0.2400 0.0000 O 0 0 0 0 0 0 4.2000 1.2100 0.0000 O 0 0 0 0 0 0 4.2000 -1.7000 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 O 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 1.2100 0.0000 C 0 0 0 0 0 0 -3.3600 1.7000 0.0000 C 0 0 0 0 0 0 -4.2000 1.2100 0.0000 C 0 0 0 0 0 0 -4.2000 0.2400 0.0000 C 0 0 0 0 0 0 -3.3600 -0.2400 0.0000 C 0 0 0 0 0 0 -5.0400 1.7000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (2577) R509345 > (2577) C17H13ClO4 > (2577) 316.740509033203 > (2577) > (2577) 33 > (2577) A > (2577) 4 > (2577) MyriaScreenII > (2577) http://myriascreen.com/ > (2577) c12c(oc(c2C(O)=O)C)ccc(c1)OCc1ccc(cc1)Cl > (2577) 5-[(4-chlorophenyl)methoxy]-2-methylbenzo[b]furan-3-carboxylic acid > (2577) 4 > (2577) 4 > (2577) 4 > (2577) -4.94779109954834 > (2577) 5.76325607299805 > (2577) 4 > (2577) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.6300 0.4700 0.0000 C 0 0 0 0 0 0 -1.6300 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8100 -0.9400 0.0000 N 0 0 0 0 0 0 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 C 0 0 0 0 0 0 0.8100 0.9400 0.0000 C 0 0 0 0 0 0 1.6300 0.4700 0.0000 N 0 0 0 0 0 0 2.4400 0.9400 0.0000 C 0 0 0 0 0 0 2.4400 1.8800 0.0000 N 0 0 0 0 0 0 0.8100 1.8800 0.0000 C 0 0 0 0 0 0 0.0000 2.3500 0.0000 O 0 0 0 0 0 0 3.2600 0.4700 0.0000 S 0 0 0 0 0 0 0.8100 -0.9400 0.0000 O 0 0 0 0 0 0 -0.8100 -1.8800 0.0000 C 0 0 0 0 0 0 0.0000 -2.3500 0.0000 C 0 0 0 0 0 0 0.8100 -1.8800 0.0000 C 0 0 0 0 0 0 1.6300 -2.3500 0.0000 C 0 0 0 0 0 0 -2.4400 -0.9400 0.0000 C 0 0 0 0 0 0 -3.2600 -0.4700 0.0000 C 0 0 0 0 0 0 -3.2600 0.4700 0.0000 C 0 0 0 0 0 0 -2.4400 0.9400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 13 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 2 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (2578) R510025 > (2578) C15H15N3O2S > (2578) 301.369110107422 > (2578) > (2578) 33 > (2578) B > (2578) 4 > (2578) MyriaScreenII > (2578) http://myriascreen.com/ > (2578) c1/2c(N(C(C2=C2 C(NC2=O)=S)=O)CCCC)cccc1 > (2578) 5-(1-butyl-2-oxobenzo[d]azolin-3-ylidene)-2-thioxo-1,3-diazolidin-4-one > (2578) 5 > (2578) 4 > (2578) 3 > (2578) -3.99744153022766 > (2578) 2.60193014144897 > (2578) 2 > (2578) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.2400 0.0000 S 0 0 0 0 0 0 -2.1100 0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -0.7300 0.0000 O 0 0 0 0 0 0 2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 2.9500 -1.7000 0.0000 C 0 0 0 0 0 0 3.7900 -1.2200 0.0000 C 0 0 0 0 0 0 3.7900 -0.2400 0.0000 C 0 0 0 0 0 0 2.9500 0.2400 0.0000 C 0 0 0 0 0 0 2.9500 1.2200 0.0000 Cl 0 0 0 0 0 0 2.9500 -2.6800 0.0000 Cl 0 0 0 0 0 0 1.2600 -1.7000 0.0000 O 0 0 0 0 0 0 0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 0.4200 1.7000 0.0000 C 0 0 0 0 0 0 0.4200 2.6800 0.0000 N 0 0 0 0 0 0 1.2700 1.2200 0.0000 O 0 0 0 0 0 0 -2.9500 1.7000 0.0000 C 0 0 0 0 0 0 -3.7900 1.2200 0.0000 C 0 0 0 0 0 0 -3.7900 0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 25 1 0 3 4 1 0 3 22 1 0 4 5 2 0 4 19 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 17 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 17 18 1 0 19 20 1 0 19 21 2 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (2579) R510556 > (2579) C17H16Cl2N2O3S > (2579) 399.297119140625 > (2579) > (2579) 33 > (2579) C > (2579) 4 > (2579) MyriaScreenII > (2579) http://myriascreen.com/ > (2579) s1c2c(c(c1NC(=O)c1c(c(ccc1Cl)Cl)OC)C(N)=O)CCCC2 > (2579) 2-[(3,6-dichloro-2-methoxyphenyl)carbonylamino]-4,5,6,7-tetrahydrobenzo[b]thio phene-3-carboxamide > (2579) 5 > (2579) 4 > (2579) 3 > (2579) -4.56929397583008 > (2579) 3.9158411026001 > (2579) 3 > (2579) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 O 0 0 0 0 0 0 3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.0000 0.0000 O 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 4.3300 1.5000 0.0000 C 0 0 0 0 0 0 4.3300 2.5000 0.0000 C 0 0 0 0 0 0 3.4600 3.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 O 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -3.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 15 2 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 2 0 M END > (2580) R512443 > (2580) C20H18O4 > (2580) 322.360534667969 > (2580) > (2580) 33 > (2580) D > (2580) 4 > (2580) MyriaScreenII > (2580) http://myriascreen.com/ > (2580) c12c(c(c(c(o1)C)Oc1ccccc1)=O)ccc(c2)OCC(C)=C > (2580) 2-methyl-7-(2-methylprop-2-enyloxy)-3-phenoxychromen-4-one > (2580) 4 > (2580) 4 > (2580) 4 > (2580) -4.82096195220947 > (2580) 4.41949224472046 > (2580) 4 > (2580) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.3700 -1.2200 0.0000 C 0 0 0 0 0 0 -3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 -2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 -1.7000 0.0000 O 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 1.2200 0.0000 O 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 1.6900 1.7000 0.0000 C 0 0 0 0 0 0 2.5300 1.2200 0.0000 N 0 0 0 0 0 0 2.5300 0.2400 0.0000 N 0 0 0 0 0 0 1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 4.2200 0.2400 0.0000 C 0 0 0 0 0 0 5.0600 -0.2400 0.0000 C 0 0 0 0 0 0 5.0600 -1.2200 0.0000 C 0 0 0 0 0 0 4.2200 -1.7000 0.0000 C 0 0 0 0 0 0 3.3700 -1.2200 0.0000 C 0 0 0 0 0 0 -4.2200 -1.7000 0.0000 O 0 0 0 0 0 0 -5.0600 -1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 23 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 16 2 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 1 0 M END > (2581) R513342 > (2581) C19H14N2O3 > (2581) 318.331848144531 > (2581) > (2581) 33 > (2581) E > (2581) 4 > (2581) MyriaScreenII > (2581) http://myriascreen.com/ > (2581) c1(ccc2c(c1)occ(c2=O)c1cn(nc1)c1ccccc1)OC > (2581) 7-methoxy-3-(1-phenylpyrazol-4-yl)chromen-4-one > (2581) 5 > (2581) 4 > (2581) 2 > (2581) -4.50380802154541 > (2581) 3.40899872779846 > (2581) 3 > (2581) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 O 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 3.4600 -2.5000 0.0000 O 0 0 0 0 0 0 4.3300 -2.0000 0.0000 C 0 0 0 0 0 0 4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 O 0 0 0 0 0 0 -0.8700 2.0000 0.0000 N 0 0 0 0 0 0 0.0000 2.5000 0.0000 O 0 0 0 0 0 0 -4.3300 1.0000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 23 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 21 2 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 20 1 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 M END > (2582) R515221 > (2582) C17H12ClNO4 > (2582) 329.739318847656 > (2582) > (2582) 33 > (2582) F > (2582) 4 > (2582) MyriaScreenII > (2582) http://myriascreen.com/ > (2582) c1(ccc2c(c1)/c(cc(o2)c1cc2c(cc1)OCCO2)=N\O)Cl > (2582) 2-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-6-chloro-4-(hydroxyimino)chromene > (2582) 5 > (2582) 4 > (2582) 2 > (2582) -4.45423269271851 > (2582) 3.96019840240479 > (2582) 4 > (2582) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 O 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 O 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 O 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -2.7500 0.0000 Cl 0 0 0 0 0 0 -0.4300 2.7500 0.0000 O 0 0 0 0 0 0 -3.9000 1.7500 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 23 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 22 2 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 21 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (2583) R516171 > (2583) C17H10ClFO4 > (2583) 332.715118408203 > (2583) > (2583) 33 > (2583) G > (2583) 4 > (2583) MyriaScreenII > (2583) http://myriascreen.com/ > (2583) c1(ccc2c(c1)c(cc(o2)c1cc(cc2c1OCOC2)Cl)=O)F > (2583) 2-(6-chloro(2H,4H-benzo[e]1,3-dioxin-8-yl))-6-fluorochromen-4-one > (2583) 4 > (2583) 4 > (2583) 1 > (2583) -4.17860698699951 > (2583) 2.72697424888611 > (2583) 4 > (2583) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.8200 2.1400 0.0000 N 0 0 0 0 0 0 0.0000 2.6200 0.0000 C 0 0 0 0 0 0 0.0000 3.5700 0.0000 N 0 0 0 0 0 0 1.6500 3.5700 0.0000 N 0 0 0 0 0 0 1.6400 2.6200 0.0000 C 0 0 0 0 0 0 2.4700 1.1900 0.0000 S 0 0 0 0 0 0 1.6500 0.7100 0.0000 C 0 0 0 0 0 0 0.8200 1.1900 0.0000 N 0 0 0 0 0 0 1.6500 -0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -0.7100 0.0000 C 0 0 0 0 0 0 0.8300 -1.6700 0.0000 C 0 0 0 0 0 0 1.6500 -2.1400 0.0000 C 0 0 0 0 0 0 2.4800 -1.6700 0.0000 C 0 0 0 0 0 0 2.4800 -0.7100 0.0000 C 0 0 0 0 0 0 3.3000 -2.1400 0.0000 O 0 0 0 0 0 0 4.1200 -1.6700 0.0000 C 0 0 0 0 0 0 1.6500 -3.0900 0.0000 O 0 0 0 0 0 0 2.4800 -3.5700 0.0000 C 0 0 0 0 0 0 -0.8300 2.1400 0.0000 C 0 0 0 0 0 0 -1.6500 2.6200 0.0000 C 0 0 0 0 0 0 -2.4800 2.1400 0.0000 C 0 0 0 0 0 0 -2.4800 1.1900 0.0000 C 0 0 0 0 0 0 -1.6500 0.7100 0.0000 C 0 0 0 0 0 0 -0.8300 1.1900 0.0000 C 0 0 0 0 0 0 -3.3000 0.7100 0.0000 O 0 0 0 0 0 0 -4.1200 1.1900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 2 3 2 0 2 19 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 17 1 0 13 14 2 0 13 15 1 0 15 16 1 0 17 18 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 1 0 M END > (2584) R517933 > (2584) C18H16N4O3S > (2584) 368.416198730469 > (2584) > (2584) 33 > (2584) H > (2584) 4 > (2584) MyriaScreenII > (2584) http://myriascreen.com/ > (2584) n12c(nnc1sc(n2)c1ccc(c(c1)OC)OC)c1ccc(cc1)OC > (2584) 1-[6-(3,4-dimethoxyphenyl)(1,2,4-triazolo[3,4-b]1,3,4-thiadiazolin-3-yl)]-4-me thoxybenzene > (2584) 7 > (2584) 4 > (2584) 3 > (2584) -4.80865573883057 > (2584) 3.92908692359924 > (2584) 3 > (2584) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.0100 0.4800 0.0000 N 0 0 0 0 0 0 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 1.9400 0.0000 N 0 0 0 0 0 0 0.8400 1.9400 0.0000 N 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 1.6700 0.4800 0.0000 S 0 0 0 0 0 0 2.5100 0.9700 0.0000 C 0 0 0 0 0 0 3.3500 0.4800 0.0000 C 0 0 0 0 0 0 4.1900 0.9700 0.0000 O 0 0 0 0 0 0 3.3500 -0.4800 0.0000 O 0 0 0 0 0 0 -1.6700 0.4800 0.0000 C 0 0 0 0 0 0 -2.5100 0.9700 0.0000 C 0 0 0 0 0 0 -3.3500 0.4800 0.0000 C 0 0 0 0 0 0 -3.3500 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5100 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 -4.1900 -0.9700 0.0000 Cl 0 0 0 0 0 0 0.0100 -0.4800 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 0.8400 -1.9400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 18 19 1 0 19 20 1 0 19 21 2 0 M END > (2585) R518174 > (2585) C14H14ClN3O2S > (2585) 323.802886962891 > (2585) > (2585) 33 > (2585) A > (2585) 5 > (2585) MyriaScreenII > (2585) http://myriascreen.com/ > (2585) n1(c(nnc1SCC(O)=O)c1ccc(cc1)Cl)CC(C)=C > (2585) 2-[5-(4-chlorophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-ylthio]acetic ac id > (2585) 5 > (2585) 4 > (2585) 6 > (2585) -4.37221908569336 > (2585) 3.82687187194824 > (2585) 2 > (2585) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.6300 3.4000 0.0000 N 0 0 0 0 0 0 1.5800 3.2300 0.0000 C 0 0 0 0 0 0 2.2100 3.9700 0.0000 N 0 0 0 0 0 0 0.9300 5.0400 0.0000 N 0 0 0 0 0 0 0.3100 4.3000 0.0000 C 0 0 0 0 0 0 -0.6400 4.4700 0.0000 S 0 0 0 0 0 0 1.9100 2.3200 0.0000 C 0 0 0 0 0 0 2.8700 2.1500 0.0000 C 0 0 0 0 0 0 3.2000 1.2400 0.0000 C 0 0 0 0 0 0 2.5700 0.5000 0.0000 C 0 0 0 0 0 0 1.6200 0.6700 0.0000 C 0 0 0 0 0 0 1.2900 1.5800 0.0000 C 0 0 0 0 0 0 1.0000 -0.0700 0.0000 O 0 0 0 0 0 0 0.0500 0.1000 0.0000 C 0 0 0 0 0 0 2.9000 -0.4100 0.0000 O 0 0 0 0 0 0 2.2800 -1.1500 0.0000 C 0 0 0 0 0 0 4.1500 1.0700 0.0000 O 0 0 0 0 0 0 4.7700 1.8100 0.0000 C 0 0 0 0 0 0 0.0100 2.6600 0.0000 C 0 0 0 0 0 0 -0.8300 2.1800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 17 1 0 10 11 1 0 10 15 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 16 1 0 17 18 1 0 19 20 1 0 M END > (2586) R518328 > (2586) C13H17N3O3S > (2586) 295.362396240234 > (2586) > (2586) 33 > (2586) B > (2586) 5 > (2586) MyriaScreenII > (2586) http://myriascreen.com/ > (2586) n1(c(nnc1S)c1cc(c(c(c1)OC)OC)OC)CC > (2586) 4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-thiol > (2586) 6 > (2586) 4 > (2586) 4 > (2586) -3.90060949325562 > (2586) 2.19803380966187 > (2586) 3 > (2586) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 -0.4200 0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 1.9400 0.0000 N 0 0 0 0 0 0 1.2600 1.9400 0.0000 N 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 2.1000 0.4800 0.0000 S 0 0 0 0 0 0 2.9400 0.9700 0.0000 C 0 0 0 0 0 0 3.7800 0.4800 0.0000 C 0 0 0 0 0 0 4.6200 0.9700 0.0000 O 0 0 0 0 0 0 3.7800 -0.4900 0.0000 O 0 0 0 0 0 0 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9700 0.0000 C 0 0 0 0 0 0 -2.9400 -0.4900 0.0000 C 0 0 0 0 0 0 -2.9400 0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 0.9700 0.0000 C 0 0 0 0 0 0 -3.7800 -0.9700 0.0000 O 0 0 0 0 0 0 -3.7800 -1.9400 0.0000 C 0 0 0 0 0 0 0.4300 -0.4900 0.0000 C 0 0 0 0 0 0 1.2700 -0.9700 0.0000 C 0 0 0 0 0 0 2.1100 -0.4800 0.0000 C 0 0 0 0 0 0 1.2700 -1.9400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 19 20 1 0 20 21 1 0 20 22 2 0 M END > (2587) R518387 > (2587) C15H17N3O3S > (2587) 319.384399414063 > (2587) > (2587) 33 > (2587) C > (2587) 5 > (2587) MyriaScreenII > (2587) http://myriascreen.com/ > (2587) n1(c(nnc1SCC(O)=O)c1ccc(cc1)OC)CC(C)=C > (2587) 2-[5-(4-methoxyphenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-ylthio]acetic a cid > (2587) 6 > (2587) 4 > (2587) 6 > (2587) -4.21704530715942 > (2587) 3.19212794303894 > (2587) 3 > (2587) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.2600 1.2100 0.0000 N 0 0 0 0 0 0 0.4200 1.6900 0.0000 C 0 0 0 0 0 0 0.4200 2.6600 0.0000 N 0 0 0 0 0 0 2.0900 2.6600 0.0000 N 0 0 0 0 0 0 2.0900 1.6900 0.0000 C 0 0 0 0 0 0 2.9300 1.2100 0.0000 S 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 1.6900 0.0000 C 0 0 0 0 0 0 -2.0900 1.2100 0.0000 C 0 0 0 0 0 0 -2.0900 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -2.9300 -0.2400 0.0000 Cl 0 0 0 0 0 0 1.2700 0.2400 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4400 -1.2100 0.0000 C 0 0 0 0 0 0 1.2800 -1.6900 0.0000 C 0 0 0 0 0 0 2.1200 -1.2000 0.0000 C 0 0 0 0 0 0 2.1100 -0.2300 0.0000 C 0 0 0 0 0 0 1.2900 -2.6600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (2588) R518603 > (2588) C14H9Cl2N3S > (2588) 322.217071533203 > (2588) > (2588) 33 > (2588) D > (2588) 5 > (2588) MyriaScreenII > (2588) http://myriascreen.com/ > (2588) n1(c(nnc1S)c1ccc(cc1)Cl)c1ccc(cc1)Cl > (2588) 4,5-bis(4-chlorophenyl)-1,2,4-triazole-3-thiol > (2588) 3 > (2588) 4 > (2588) 1 > (2588) -4.7594256401062 > (2588) 4.74450778961182 > (2588) 0 > (2588) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.4000 0.4700 0.0000 N 0 0 0 0 0 0 -0.4100 0.9300 0.0000 C 0 0 0 0 0 0 -0.4100 1.8600 0.0000 N 0 0 0 0 0 0 1.2000 1.8600 0.0000 N 0 0 0 0 0 0 1.2000 0.9300 0.0000 C 0 0 0 0 0 0 2.0100 0.4600 0.0000 S 0 0 0 0 0 0 -1.2100 0.4600 0.0000 C 0 0 0 0 0 0 -2.0200 0.9300 0.0000 C 0 0 0 0 0 0 -2.8300 0.4600 0.0000 C 0 0 0 0 0 0 -2.8300 -0.4700 0.0000 N 0 0 0 0 0 0 -2.0200 -0.9300 0.0000 C 0 0 0 0 0 0 -1.2100 -0.4700 0.0000 C 0 0 0 0 0 0 0.4100 -0.4600 0.0000 C 0 0 0 0 0 0 1.2100 -0.9300 0.0000 C 0 0 0 0 0 0 1.2100 -1.8600 0.0000 C 0 0 0 0 0 0 2.8300 -1.8600 0.0000 C 0 0 0 0 0 0 2.8300 -0.9300 0.0000 C 0 0 0 0 0 0 2.0200 -0.4600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (2589) R518646 > (2589) C12H10N4OS > (2589) 258.303771972656 > (2589) > (2589) 33 > (2589) E > (2589) 5 > (2589) MyriaScreenII > (2589) http://myriascreen.com/ > (2589) n1(c(nnc1S)c1ccncc1)Cc1ccco1 > (2589) 4-(2-furylmethyl)-5-(4-pyridyl)-1,2,4-triazole-3-thiol > (2589) 5 > (2589) 4 > (2589) 3 > (2589) -3.56934547424316 > (2589) 1.45853281021118 > (2589) 1 > (2589) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.8400 0.7200 0.0000 N 0 0 0 0 0 0 0.0000 1.2000 0.0000 C 0 0 0 0 0 0 0.0000 2.1700 0.0000 N 0 0 0 0 0 0 1.6700 2.1700 0.0000 N 0 0 0 0 0 0 1.6700 1.2000 0.0000 C 0 0 0 0 0 0 2.5100 0.7200 0.0000 S 0 0 0 0 0 0 -0.8300 0.7200 0.0000 C 0 0 0 0 0 0 -1.6700 1.2100 0.0000 C 0 0 0 0 0 0 -2.5100 0.7200 0.0000 C 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 N 0 0 0 0 0 0 -1.6700 -0.7300 0.0000 C 0 0 0 0 0 0 -0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -0.7200 0.0000 C 0 0 0 0 0 0 1.6800 -1.6900 0.0000 C 0 0 0 0 0 0 0.8400 -2.1700 0.0000 C 0 0 0 0 0 0 0.0100 -1.6900 0.0000 C 0 0 0 0 0 0 0.0100 -0.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (2590) R518719 > (2590) C13H16N4S > (2590) 260.363006591797 > (2590) > (2590) 33 > (2590) F > (2590) 5 > (2590) MyriaScreenII > (2590) http://myriascreen.com/ > (2590) n1(c(nnc1S)c1ccncc1)C1CCCCC1 > (2590) 4-cyclohexyl-5-(4-pyridyl)-1,2,4-triazole-3-thiol > (2590) 4 > (2590) 4 > (2590) 2 > (2590) -3.96158647537231 > (2590) 2.53039884567261 > (2590) 0 > (2590) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 -1.2800 0.6600 0.0000 C 0 0 0 0 0 0 -2.6400 0.0700 0.0000 C 0 0 0 0 0 0 -2.8200 -0.6700 0.0000 C 0 0 0 0 0 0 -1.5400 -0.2500 0.0000 C 0 0 0 0 0 0 -0.3200 -0.6500 0.0000 C 0 0 0 0 0 0 0.1400 0.1500 0.0000 C 0 0 0 0 0 0 -0.3200 1.7400 0.0000 O 0 0 0 0 0 0 -0.9300 2.0900 0.0000 C 0 0 0 0 0 0 -1.5400 1.7400 0.0000 C 0 0 0 0 0 0 -2.1700 2.1000 0.0000 C 0 0 0 0 0 0 0.3100 -1.0100 0.0000 C 0 0 0 0 0 0 0.3100 -1.7400 0.0000 N 0 0 0 0 0 0 -0.3200 -2.1000 0.0000 C 0 0 0 0 0 0 -0.9500 -1.7400 0.0000 C 0 0 0 0 0 0 -1.5800 -2.1100 0.0000 C 0 0 0 0 0 0 -1.5800 -2.8300 0.0000 C 0 0 0 0 0 0 -0.9500 -3.1900 0.0000 C 0 0 0 0 0 0 -0.3200 -2.8300 0.0000 C 0 0 0 0 0 0 1.0000 -0.6100 0.0000 O 0 0 0 0 0 0 -2.0600 -0.7600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 4 20 1 0 5 6 1 0 5 7 1 0 5 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 19 2 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (2591) R521477 > (2591) C17H27NO2 > (2591) 277.406921386719 > (2591) > (2591) 33 > (2591) G > (2591) 5 > (2591) MyriaScreenII > (2591) http://myriascreen.com/ > (2591) C1C2CC3(C(C1)(C2(CO3)C)C)C(NC1CCCCC1)=O > (2591) (6,7-dimethyl-9-oxatricyclo[4.3.0.0<3,7>]nonyl)-N-cyclohexylcarboxamide > (2591) 3 > (2591) 4 > (2591) 2 > (2591) -4.82363033294678 > (2591) 5.29929208755493 > (2591) 2 > (2591) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.4000 -0.8800 0.0000 S 0 0 0 0 0 0 -1.2100 -0.4100 0.0000 C 0 0 0 0 0 0 -1.2100 0.5300 0.0000 C 0 0 0 0 0 0 0.4100 0.5300 0.0000 N 0 0 0 0 0 0 0.4000 -0.4100 0.0000 C 0 0 0 0 0 0 1.2100 -0.8800 0.0000 N 0 0 0 0 0 0 2.0200 -0.4100 0.0000 C 0 0 0 0 0 0 2.8300 -0.8800 0.0000 C 0 0 0 0 0 0 3.6400 -0.4100 0.0000 C 0 0 0 0 0 0 3.6400 0.5200 0.0000 C 0 0 0 0 0 0 2.8300 0.9900 0.0000 C 0 0 0 0 0 0 2.0200 0.5200 0.0000 C 0 0 0 0 0 0 2.8300 1.9300 0.0000 Cl 0 0 0 0 0 0 2.8300 -1.8100 0.0000 Cl 0 0 0 0 0 0 -2.0200 0.9900 0.0000 C 0 0 0 0 0 0 -2.8300 0.5300 0.0000 S 0 0 0 0 0 0 -3.6400 0.9900 0.0000 C 0 0 0 0 0 0 -3.6400 1.9300 0.0000 C 0 0 0 0 0 0 -2.0200 1.9300 0.0000 C 0 0 0 0 0 0 1.2500 -1.9300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 15 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (2592) R522937 > (2592) C13H9Cl3N2S2 > (2592) 363.718048095703 > (2592) > (2592) 33 > (2592) H > (2592) 5 > (2592) MyriaScreenII > (2592) http://myriascreen.com/ > (2592) s1cc(nc1Nc1c(ccc(c1)Cl)Cl)c1sccc1.Cl > (2592) (2,5-dichlorophenyl)(4-(2-thienyl)(1,3-thiazol-2-yl))amine, chloride > (2592) 2 > (2592) 4 > (2592) 1 > (2592) -4.97392272949219 > (2592) 5.31173419952393 > (2592) 0 > (2592) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 0.0000 0.6800 0.0000 N 0 0 0 0 0 0 -0.7900 1.1400 0.0000 C 0 0 0 0 0 0 -0.7900 2.0500 0.0000 C 0 0 0 0 0 0 0.7900 2.0500 0.0000 C 0 0 0 0 0 0 0.7800 1.1400 0.0000 N 0 0 0 0 0 0 1.5800 2.5100 0.0000 C 0 0 0 0 0 0 -1.5800 0.6800 0.0000 O 0 0 0 0 0 0 0.0000 -0.2300 0.0000 C 0 0 0 0 0 0 -0.7900 -1.5900 0.0000 C 0 0 0 0 0 0 0.0000 -2.0500 0.0000 C 0 0 0 0 0 0 0.7900 -1.5900 0.0000 S 0 0 0 0 0 0 0.7900 -0.6800 0.0000 C 0 0 0 0 0 0 1.5800 -2.0500 0.0000 O 0 0 0 0 0 0 0.7900 -2.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 4 6 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 11 14 2 0 M END > (2593) R523046 > (2593) C8H12N2O3S > (2593) 216.260955810547 > (2593) > (2593) 33 > (2593) A > (2593) 6 > (2593) MyriaScreenII > (2593) http://myriascreen.com/ > (2593) n1(c(cc([nH]1)C)=O)C1CS(CC1)(=O)=O > (2593) 3-(3-methyl-5-oxo-3-pyrazolinyl)thiolane-1,1-dione > (2593) 5 > (2593) 4 > (2593) 1 > (2593) -2.42825317382813 > (2593) -1.21878206729889 > (2593) 3 > (2593) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.5500 0.0000 N 0 0 0 0 0 0 0.8500 -0.0700 0.0000 C 0 0 0 0 0 0 0.8500 0.9100 0.0000 O 0 0 0 0 0 0 1.6900 -0.5600 0.0000 C 0 0 0 0 0 0 1.6900 0.4200 0.0000 C 0 0 0 0 0 0 2.5400 0.9100 0.0000 C 0 0 0 0 0 0 3.3900 0.4200 0.0000 C 0 0 0 0 0 0 3.3900 -0.5600 0.0000 C 0 0 0 0 0 0 2.9000 -1.4000 0.0000 C 0 0 0 0 0 0 2.1500 -1.1500 0.0000 C 0 0 0 0 0 0 1.2000 -1.4000 0.0000 C 0 0 0 0 0 0 2.1500 -0.1700 0.0000 C 0 0 0 0 0 0 2.6400 -0.8100 0.0000 C 0 0 0 0 0 0 0.0000 -1.5300 0.0000 C 0 0 0 0 0 0 0.8400 -3.0000 0.0000 C 0 0 0 0 0 0 -0.0100 -3.4900 0.0000 C 0 0 0 0 0 0 -0.8500 -2.9900 0.0000 S 0 0 0 0 0 0 -0.8500 -2.0200 0.0000 C 0 0 0 0 0 0 -1.7000 -3.4800 0.0000 O 0 0 0 0 0 0 -1.7000 -2.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 11 1 0 4 13 1 0 5 6 1 0 6 7 1 0 6 12 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 10 12 1 0 14 15 1 0 14 18 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 2 0 17 20 2 0 M END > (2594) R523232 > (2594) C15H23NO3S > (2594) 297.418548583984 > (2594) > (2594) 33 > (2594) B > (2594) 6 > (2594) MyriaScreenII > (2594) http://myriascreen.com/ > (2594) N(C(=O)C12CC3CC(CC(C1)C3)C2)C1CS(CC1)(=O)=O > (2594) adamantanyl-N-(1,1-dioxothiolan-3-yl)carboxamide > (2594) 4 > (2594) 4 > (2594) 1 > (2594) -4.19527959823608 > (2594) 3.1465380191803 > (2594) 3 > (2594) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.2000 -0.6900 0.0000 S 0 0 0 0 0 0 -2.0000 -0.2300 0.0000 C 0 0 0 0 0 0 -2.0000 0.7000 0.0000 C 0 0 0 0 0 0 -0.4000 0.7000 0.0000 N 0 0 0 0 0 0 -0.4000 -0.2300 0.0000 C 0 0 0 0 0 0 0.4000 -0.6900 0.0000 N 0 0 0 0 0 0 1.2000 -0.2300 0.0000 C 0 0 0 0 0 0 1.2000 0.6900 0.0000 O 0 0 0 0 0 0 2.0000 -0.7000 0.0000 C 0 0 0 0 0 0 2.0000 -1.6200 0.0000 C 0 0 0 0 0 0 2.8000 -2.0800 0.0000 O 0 0 0 0 0 0 3.6000 -1.6200 0.0000 C 0 0 0 0 0 0 3.6000 -0.7000 0.0000 C 0 0 0 0 0 0 -2.8000 1.1600 0.0000 C 0 0 0 0 0 0 -2.8000 2.0800 0.0000 C 0 0 0 0 0 0 -3.6000 0.7000 0.0000 C 0 0 0 0 0 0 -2.0000 1.6200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 14 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 2 0 14 15 1 0 14 16 1 0 14 17 1 0 M END > (2595) R523259 > (2595) C12H14N2O2S > (2595) 250.321441650391 > (2595) > (2595) 33 > (2595) C > (2595) 6 > (2595) MyriaScreenII > (2595) http://myriascreen.com/ > (2595) s1cc(nc1NC(=O)c1cocc1)C(C)(C)C > (2595) N-[4-(tert-butyl)(1,3-thiazol-2-yl)]-3-furylcarboxamide > (2595) 4 > (2595) 4 > (2595) 1 > (2595) -3.81338047981262 > (2595) 2.59745335578918 > (2595) 2 > (2595) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -2.7200 0.6700 0.0000 C 0 0 0 0 0 0 -2.7200 1.6500 0.0000 C 0 0 0 0 0 0 -1.8700 2.1400 0.0000 C 0 0 0 0 0 0 -1.0300 1.6500 0.0000 C 0 0 0 0 0 0 -1.0300 0.6700 0.0000 C 0 0 0 0 0 0 -1.5200 -0.1800 0.0000 C 0 0 0 0 0 0 -2.2700 0.0700 0.0000 C 0 0 0 0 0 0 -3.2100 -0.1800 0.0000 C 0 0 0 0 0 0 -2.2700 1.0500 0.0000 C 0 0 0 0 0 0 -1.7800 0.4200 0.0000 C 0 0 0 0 0 0 -0.1800 0.1800 0.0000 C 0 0 0 0 0 0 0.6700 0.6700 0.0000 N 0 0 0 0 0 0 0.6700 1.6500 0.0000 C 0 0 0 0 0 0 1.5200 0.1800 0.0000 C 0 0 0 0 0 0 2.3600 0.6700 0.0000 C 0 0 0 0 0 0 3.2100 0.1800 0.0000 S 0 0 0 0 0 0 3.2100 -0.8000 0.0000 C 0 0 0 0 0 0 2.3600 -1.2900 0.0000 C 0 0 0 0 0 0 4.1900 0.1800 0.0000 O 0 0 0 0 0 0 3.7000 1.0300 0.0000 O 0 0 0 0 0 0 -0.1800 -0.8000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 5 10 1 0 5 11 1 0 6 7 1 0 7 8 1 0 7 9 1 0 11 12 1 0 11 21 2 0 12 13 1 0 12 14 1 0 14 15 1 0 14 18 1 0 15 16 1 0 16 17 1 0 16 19 2 0 16 20 2 0 17 18 1 0 M END > (2596) R523275 > (2596) C16H25NO3S > (2596) 311.445434570313 > (2596) > (2596) 33 > (2596) D > (2596) 6 > (2596) MyriaScreenII > (2596) http://myriascreen.com/ > (2596) C12CC3CC(CC(C1)C3)(C2)C(N(C)C1CS(CC1)(=O)=O)=O > (2596) adamantanyl-N-(1,1-dioxothiolan-3-yl)-N-methylcarboxamide > (2596) 4 > (2596) 4 > (2596) 1 > (2596) -4.27476501464844 > (2596) 2.74749064445496 > (2596) 3 > (2596) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 21 0 0 0 0 0 0 0 0999 V2000 0.0000 1.5100 0.0000 N 0 0 0 0 0 0 0.0000 0.5000 0.0000 S 0 0 0 0 0 0 -0.8700 0.0000 0.0000 O 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.0100 0.0000 C 0 0 0 0 0 0 1.7500 1.5100 0.0000 C 0 0 0 0 0 0 2.6200 1.0100 0.0000 C 0 0 0 0 0 0 2.6200 0.0000 0.0000 C 0 0 0 0 0 0 2.1200 -0.8800 0.0000 C 0 0 0 0 0 0 1.3500 -0.6200 0.0000 C 0 0 0 0 0 0 0.3700 -0.8800 0.0000 C 0 0 0 0 0 0 1.3500 0.3900 0.0000 C 0 0 0 0 0 0 1.8500 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8700 2.0200 0.0000 C 0 0 0 0 0 0 -0.8800 3.0300 0.0000 C 0 0 0 0 0 0 0.0000 3.5300 0.0000 O 0 0 0 0 0 0 0.8700 3.0300 0.0000 C 0 0 0 0 0 0 0.8800 2.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 18 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 11 1 0 4 13 1 0 5 6 1 0 6 7 1 0 6 12 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 10 12 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (2597) R523542 > (2597) C14H23NO2S > (2597) 269.408172607422 > (2597) > (2597) 33 > (2597) E > (2597) 6 > (2597) MyriaScreenII > (2597) http://myriascreen.com/ > (2597) N1(S(=O)C23CC4CC(CC(C2)C4)C3)CCOCC1 > (2597) 4-(adamantanylsulfinyl)morpholine > (2597) 3 > (2597) 4 > (2597) 0 > (2597) -4.75812768936157 > (2597) 5.03445053100586 > (2597) 2 > (2597) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 22 0 0 0 0 0 0 0 0999 V2000 0.4400 0.9400 0.0000 N 0 0 0 0 0 0 0.4400 -0.0700 0.0000 S 0 0 0 0 0 0 -0.4400 -0.5700 0.0000 O 0 0 0 0 0 0 1.3100 -0.5700 0.0000 C 0 0 0 0 0 0 1.3100 0.4400 0.0000 C 0 0 0 0 0 0 2.1900 0.9400 0.0000 C 0 0 0 0 0 0 3.0600 0.4400 0.0000 C 0 0 0 0 0 0 3.0600 -0.5700 0.0000 C 0 0 0 0 0 0 2.5600 -1.4500 0.0000 C 0 0 0 0 0 0 1.7800 -1.1900 0.0000 C 0 0 0 0 0 0 0.8100 -1.4500 0.0000 C 0 0 0 0 0 0 1.7800 -0.1800 0.0000 C 0 0 0 0 0 0 2.2900 -0.8300 0.0000 C 0 0 0 0 0 0 -0.4300 1.4500 0.0000 C 0 0 0 0 0 0 -0.4300 2.4600 0.0000 C 0 0 0 0 0 0 -1.3000 2.9700 0.0000 C 0 0 0 0 0 0 -2.1800 2.4600 0.0000 C 0 0 0 0 0 0 -2.1800 1.4500 0.0000 C 0 0 0 0 0 0 -1.3100 0.9500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 11 1 0 4 13 1 0 5 6 1 0 6 7 1 0 6 12 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 10 12 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (2598) R523712 > (2598) C16H27NOS > (2598) 281.462524414063 > (2598) > (2598) 33 > (2598) F > (2598) 6 > (2598) MyriaScreenII > (2598) http://myriascreen.com/ > (2598) N(S(=O)C12CC3CC(CC(C1)C3)C2)C1CCCCC1 > (2598) (adamantanylsulfinyl)cyclohexylamine > (2598) 2 > (2598) 3 > (2598) 1 > (2598) -5.45812368392944 > (2598) 7.28824043273926 > (2598) 1 > (2598) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.6800 -0.7300 0.0000 O 0 0 0 0 0 0 -2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 0.7300 0.0000 N 0 0 0 0 0 0 -0.8400 0.7300 0.0000 N 0 0 0 0 0 0 -0.8500 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7300 0.0000 S 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 1.6800 -1.7100 0.0000 O 0 0 0 0 0 0 2.5300 -0.2500 0.0000 C 0 0 0 0 0 0 3.3700 -0.7300 0.0000 C 0 0 0 0 0 0 4.2100 -0.2500 0.0000 C 0 0 0 0 0 0 4.2100 0.7300 0.0000 C 0 0 0 0 0 0 3.3700 1.2100 0.0000 C 0 0 0 0 0 0 2.5300 0.7300 0.0000 C 0 0 0 0 0 0 5.0600 1.2100 0.0000 N 0 0 0 0 0 0 5.9000 0.7300 0.0000 O 0 0 0 0 0 0 5.0600 2.1900 0.0000 O 0 0 0 0 0 0 -3.3700 -0.7300 0.0000 C 0 0 0 0 0 0 -4.2100 -0.2400 0.0000 C 0 0 0 0 0 0 -5.0600 -0.7300 0.0000 C 0 0 0 0 0 0 -5.0600 -1.7000 0.0000 C 0 0 0 0 0 0 -4.2100 -2.1900 0.0000 C 0 0 0 0 0 0 -3.3700 -1.7000 0.0000 C 0 0 0 0 0 0 -5.9000 -2.1900 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 19 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 16 18 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 M CHG 2 16 1 17 -1 M END > (2599) R527483 > (2599) C16H12FN3O4S > (2599) 361.353515625 > (2599) > (2599) 33 > (2599) G > (2599) 6 > (2599) MyriaScreenII > (2599) http://myriascreen.com/ > (2599) o1c(nnc1SCC(O)c1ccc(cc1)[N+]([O-])=O)c1ccc(cc1)F > (2599) 2-[5-(4-fluorophenyl)(1,3,4-oxadiazol-2-ylthio)]-1-(4-nitrophenyl)ethan-1-ol > (2599) 7 > (2599) 4 > (2599) 4 > (2599) -4.36675977706909 > (2599) 3.22628784179688 > (2599) 4 > (2599) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.4200 -1.7000 0.0000 N 0 0 0 0 0 0 -0.4200 -1.2200 0.0000 N 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -1.2200 0.0000 C 0 0 0 0 0 0 2.1100 0.2400 0.0000 O 0 0 0 0 0 0 2.9500 -0.2400 0.0000 C 0 0 0 0 0 0 3.7900 0.2400 0.0000 C 0 0 0 0 0 0 4.6300 -0.2400 0.0000 C 0 0 0 0 0 0 4.6300 -1.2200 0.0000 C 0 0 0 0 0 0 3.7900 -1.7000 0.0000 C 0 0 0 0 0 0 2.9500 -1.2200 0.0000 C 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 1.2200 0.0000 C 0 0 0 0 0 0 -2.1100 1.7000 0.0000 C 0 0 0 0 0 0 -1.2600 1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 1.7000 0.0000 O 0 0 0 0 0 0 -3.7900 1.7000 0.0000 O 0 0 0 0 0 0 -4.6300 1.2200 0.0000 C 0 0 0 0 0 0 -4.6300 0.2400 0.0000 C 0 0 0 0 0 0 -3.7900 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7900 -1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 13 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 20 1 0 17 18 2 0 18 19 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (2600) R529664 > (2600) C19H20N2O3 > (2600) 324.379486083984 > (2600) > (2600) 33 > (2600) H > (2600) 6 > (2600) MyriaScreenII > (2600) http://myriascreen.com/ > (2600) [nH]1nc(c(c1)Oc1ccccc1)c1ccc(cc1O)OCCCC > (2600) 5-butoxy-2-(4-phenoxypyrazol-3-yl)phenol > (2600) 5 > (2600) 4 > (2600) 7 > (2600) -4.74131107330322 > (2600) 4.91248464584351 > (2600) 3 > (2600) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 2.4000 -0.2500 0.0000 C 0 0 0 0 0 0 3.1800 -0.7500 0.0000 S 0 0 0 0 0 0 3.9400 -0.2500 0.0000 C 0 0 0 0 0 0 3.9400 0.5400 0.0000 N 0 0 0 0 0 0 2.4000 0.5400 0.0000 N 0 0 0 0 0 0 1.4300 -0.6200 0.0000 N 0 0 0 0 0 0 0.4400 -0.6200 0.0000 C 0 0 0 0 0 0 0.1600 -1.5000 0.0000 O 0 0 0 0 0 0 -0.4200 -0.0900 0.0000 C 0 0 0 0 0 0 -1.3300 -0.5700 0.0000 C 0 0 0 0 0 0 -2.1900 -0.0300 0.0000 C 0 0 0 0 0 0 -3.1000 -0.5100 0.0000 C 0 0 0 0 0 0 -3.9400 0.0200 0.0000 C 0 0 0 0 0 0 -3.9200 1.0100 0.0000 C 0 0 0 0 0 0 -3.0100 1.5000 0.0000 C 0 0 0 0 0 0 -2.1500 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (2601) ST066638 > (2601) C11H11N3OS > (2601) 233.293960571289 > (2601) > (2601) 33 > (2601) A > (2601) 7 > (2601) MyriaScreenII > (2601) http://myriascreen.com/ > (2601) c1(scnn1)NC(=O)CCc1ccccc1 > (2601) 3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide > (2601) 4 > (2601) 4 > (2601) 2 > (2601) -3.43093919754028 > (2601) 1.5793194770813 > (2601) 1 > (2601) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.4300 1.5300 0.0000 C 0 0 0 0 0 0 -0.4300 2.5100 0.0000 C 0 0 0 0 0 0 -1.2700 3.0000 0.0000 C 0 0 0 0 0 0 -2.1200 2.5100 0.0000 C 0 0 0 0 0 0 -2.1200 1.5300 0.0000 C 0 0 0 0 0 0 -2.9600 1.0500 0.0000 C 0 0 0 0 0 0 -2.9600 0.0700 0.0000 C 0 0 0 0 0 0 -3.8100 -0.4200 0.0000 C 0 0 0 0 0 0 -4.6500 0.0700 0.0000 N 0 0 0 0 0 0 -4.6500 1.0500 0.0000 C 0 0 0 0 0 0 -3.8100 1.5300 0.0000 C 0 0 0 0 0 0 -1.2700 1.0500 0.0000 N 0 0 0 0 0 0 1.2700 2.5100 0.0000 C 0 0 0 0 0 0 1.2700 1.5300 0.0000 C 0 0 0 0 0 0 2.1100 1.0400 0.0000 C 0 0 0 0 0 0 2.9600 1.5300 0.0000 O 0 0 0 0 0 0 2.1100 0.0700 0.0000 N 0 0 0 0 0 0 2.9600 -0.4200 0.0000 C 0 0 0 0 0 0 3.8100 0.0700 0.0000 C 0 0 0 0 0 0 4.6500 -0.4200 0.0000 C 0 0 0 0 0 0 4.6500 -1.4000 0.0000 C 0 0 0 0 0 0 3.8100 -1.8900 0.0000 C 0 0 0 0 0 0 2.9600 -1.4000 0.0000 C 0 0 0 0 0 0 2.1100 -1.8900 0.0000 O 0 0 0 0 0 0 2.1100 -2.8700 0.0000 C 0 0 0 0 0 0 1.2700 -3.3600 0.0000 C 0 0 0 0 0 0 0.4200 1.0500 0.0000 S 0 0 0 0 0 0 1.7500 3.3600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 27 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 12 2 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 13 14 2 0 13 28 1 0 14 15 1 0 14 27 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > (2602) ST066661 > (2602) C21H18N4O2S > (2602) 390.465667724609 > (2602) > (2602) 33 > (2602) B > (2602) 7 > (2602) MyriaScreenII > (2602) http://myriascreen.com/ > (2602) c12nc(ccc1c(c(s2)C(=O)Nc1ccccc1OCC)N)c1ccncc1 > (2602) (3-amino-6-(4-pyridyl)thiopheno[2,3-b]pyridin-2-yl)-N-(2-ethoxyphenyl)carboxam ide > (2602) 6 > (2602) 4 > (2602) 3 > (2602) -4.72233915328979 > (2602) 3.49425411224365 > (2602) 2 > (2602) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.9000 0.5100 0.0000 N 0 0 0 0 0 0 0.8500 -0.4800 0.0000 C 0 0 0 0 0 0 1.7100 -1.0400 0.0000 C 0 0 0 0 0 0 2.6100 -0.6000 0.0000 O 0 0 0 0 0 0 1.6700 -2.0600 0.0000 O 0 0 0 0 0 0 -0.0100 -0.9200 0.0000 C 0 0 0 0 0 0 -0.8600 -0.3600 0.0000 C 0 0 0 0 0 0 -1.7700 -0.8200 0.0000 C 0 0 0 0 0 0 -2.6100 -0.2600 0.0000 C 0 0 0 0 0 0 -2.5300 0.7100 0.0000 C 0 0 0 0 0 0 -1.6400 1.1500 0.0000 C 0 0 0 0 0 0 -0.8000 0.6100 0.0000 C 0 0 0 0 0 0 0.1700 1.2100 0.0000 C 0 0 0 0 0 0 0.6200 2.0900 0.0000 C 0 0 0 0 0 0 1.6100 1.9600 0.0000 C 0 0 0 0 0 0 1.7800 0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 16 1 0 2 3 1 0 2 6 1 0 3 4 2 0 3 5 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (2603) ST066817 > (2603) C13H13NO2 > (2603) 215.251754760742 > (2603) > (2603) 33 > (2603) C > (2603) 7 > (2603) MyriaScreenII > (2603) http://myriascreen.com/ > (2603) n1(C(C(=O)O)Cc2ccccc2)cccc1 > (2603) 3-phenyl-2-pyrrolylpropanoic acid > (2603) 3 > (2603) 4 > (2603) 3 > (2603) -3.89545249938965 > (2603) 3.51248598098755 > (2603) 2 > (2603) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 0.8800 0.5600 0.0000 N 0 0 0 0 0 0 0.8800 1.5400 0.0000 C 0 0 0 0 0 0 0.0300 2.0400 0.0000 C 0 0 0 0 0 0 -0.8500 1.5400 0.0000 O 0 0 0 0 0 0 0.0300 3.0200 0.0000 O 0 0 0 0 0 0 1.7600 0.0600 0.0000 C 0 0 0 0 0 0 2.6400 0.5600 0.0000 C 0 0 0 0 0 0 2.6400 1.5400 0.0000 O 0 0 0 0 0 0 3.4900 0.0600 0.0000 O 0 0 0 0 0 0 0.0000 0.0200 0.0000 C 0 0 0 0 0 0 -0.8500 0.5100 0.0000 C 0 0 0 0 0 0 -1.7300 0.0200 0.0000 C 0 0 0 0 0 0 -1.7300 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8500 -1.4600 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 O 0 0 0 0 0 0 -2.6000 -2.5300 0.0000 C 0 0 0 0 0 0 -3.4900 -3.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 1 0 2 3 1 0 3 4 2 0 3 5 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 1 0 M END > (2604) ST066916 > (2604) C12H15NO5 > (2604) 253.254837036133 > (2604) > (2604) 33 > (2604) D > (2604) 7 > (2604) MyriaScreenII > (2604) http://myriascreen.com/ > (2604) N(CC(=O)O)(CC(=O)O)c1ccc(cc1)OCC > (2604) 2-[(carboxymethyl)(4-ethoxyphenyl)amino]acetic acid > (2604) 6 > (2604) 4 > (2604) 7 > (2604) -3.08144068717957 > (2604) 1.11421978473663 > (2604) 5 > (2604) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -0.0200 -0.9700 0.0000 N 0 0 0 0 0 0 -0.8900 -1.4800 0.0000 C 0 0 0 0 0 0 -1.7500 -0.9700 0.0000 C 0 0 0 0 0 0 -1.7500 0.0000 0.0000 C 0 0 0 0 0 0 -0.8900 0.5100 0.0000 N 0 0 0 0 0 0 -0.0200 0.0000 0.0000 C 0 0 0 0 0 0 0.0200 1.0000 0.0000 C 0 0 0 0 0 0 0.8800 1.4700 0.0000 C 0 0 0 0 0 0 0.9100 2.4700 0.0000 C 0 0 0 0 0 0 0.0500 2.9900 0.0000 C 0 0 0 0 0 0 -0.8100 2.5300 0.0000 C 0 0 0 0 0 0 -0.8400 1.5200 0.0000 C 0 0 0 0 0 0 0.0300 4.0000 0.0000 O 0 0 0 0 0 0 1.8100 2.9600 0.0000 O 0 0 0 0 0 0 -2.6100 0.5100 0.0000 C 0 0 0 0 0 0 -3.4800 0.0000 0.0000 C 0 0 0 0 0 0 -3.4800 -0.9700 0.0000 C 0 0 0 0 0 0 -2.6100 -1.4800 0.0000 C 0 0 0 0 0 0 -0.8900 -2.5100 0.0000 O 0 0 0 0 0 0 0.8500 -1.4800 0.0000 C 0 0 0 0 0 0 1.7000 -1.0100 0.0000 C 0 0 0 0 0 0 1.7700 0.0200 0.0000 Cl 0 0 0 0 0 0 2.5700 -1.5200 0.0000 C 0 0 0 0 0 0 2.5400 -2.5200 0.0000 C 0 0 0 0 0 0 1.6900 -3.0000 0.0000 C 0 0 0 0 0 0 0.8200 -2.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 20 1 0 2 3 1 0 2 19 2 0 3 4 2 0 3 18 1 0 4 5 1 0 4 15 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 14 1 0 10 11 2 0 10 13 1 0 11 12 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 2 0 20 26 1 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (2605) ST066929 > (2605) C20H15ClN2O3 > (2605) 366.803466796875 > (2605) > (2605) 33 > (2605) E > (2605) 7 > (2605) MyriaScreenII > (2605) http://myriascreen.com/ > (2605) N1(C(c2ccccc2NC1c1cc(O)c(cc1)O)=O)c1c(Cl)cccc1 > (2605) 2-(3,4-dihydroxyphenyl)-3-(2-chlorophenyl)-1,2,3-trihydroquinazolin-4-one > (2605) 5 > (2605) 4 > (2605) 3 > (2605) -4.55647897720337 > (2605) 3.78755164146423 > (2605) 3 > (2605) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.1800 0.0000 C 0 0 0 0 0 0 -0.8700 -0.3200 0.0000 C 0 0 0 0 0 0 -0.8700 -1.3200 0.0000 C 0 0 0 0 0 0 0.0000 -1.8200 0.0000 N 0 0 0 0 0 0 0.8700 -1.3200 0.0000 S 0 0 0 0 0 0 1.7300 -0.8200 0.0000 C 0 0 0 0 0 0 1.7300 0.1800 0.0000 C 0 0 0 0 0 0 2.6000 0.6800 0.0000 C 0 0 0 0 0 0 2.6000 1.6800 0.0000 C 0 0 0 0 0 0 1.7300 2.1800 0.0000 C 0 0 0 0 0 0 0.8600 1.6800 0.0000 C 0 0 0 0 0 0 0.8700 0.6800 0.0000 C 0 0 0 0 0 0 3.4600 0.1800 0.0000 Cl 0 0 0 0 0 0 0.3700 -0.4500 0.0000 O 0 0 0 0 0 0 1.3700 -2.1800 0.0000 O 0 0 0 0 0 0 -1.7300 -1.8200 0.0000 N 0 0 0 0 0 0 -2.6000 -1.3200 0.0000 C 0 0 0 0 0 0 -2.6000 -0.3200 0.0000 C 0 0 0 0 0 0 -3.4600 0.1800 0.0000 I 0 0 0 0 0 0 1 2 2 0 1 18 1 0 2 3 1 0 3 4 1 0 3 16 2 0 4 5 1 0 5 6 1 0 5 14 2 0 5 15 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 13 1 0 9 10 2 0 10 11 1 0 11 12 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (2606) ST066954 > (2606) C12H10ClIN2O2S > (2606) 408.646850585938 > (2606) > (2606) 33 > (2606) F > (2606) 7 > (2606) MyriaScreenII > (2606) http://myriascreen.com/ > (2606) c1cc(ncc1I)NS(=O)(Cc1ccccc1Cl)=O > (2606) {[(2-chlorophenyl)methyl]sulfonyl}(5-iodo(2-pyridyl))amine > (2606) 4 > (2606) 4 > (2606) 2 > (2606) -4.59245300292969 > (2606) 4.10585165023804 > (2606) 2 > (2606) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.6900 -0.0100 0.0000 C 0 0 0 0 0 0 0.2200 -0.8100 0.0000 N 0 0 0 0 0 0 -0.7400 -0.8200 0.0000 C 0 0 0 0 0 0 -1.2400 0.0000 0.0000 C 0 0 0 0 0 0 -2.2300 0.0200 0.0000 C 0 0 0 0 0 0 -2.6900 0.9300 0.0000 N 0 0 0 0 0 0 -3.7300 0.9900 0.0000 C 0 0 0 0 0 0 -2.1300 1.8000 0.0000 C 0 0 0 0 0 0 -2.7500 -0.8000 0.0000 C 0 0 0 0 0 0 -2.2700 -1.6800 0.0000 C 0 0 0 0 0 0 -1.2800 -1.6800 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 2.2200 0.8700 0.0000 C 0 0 0 0 0 0 1.7400 1.7400 0.0000 C 0 0 0 0 0 0 2.2500 2.5900 0.0000 C 0 0 0 0 0 0 3.2400 2.5700 0.0000 C 0 0 0 0 0 0 3.7300 1.7200 0.0000 C 0 0 0 0 0 0 3.2100 0.8600 0.0000 C 0 0 0 0 0 0 2.2000 -0.8400 0.0000 C 0 0 0 0 0 0 1.6900 -1.7100 0.0000 C 0 0 0 0 0 0 2.1700 -2.5900 0.0000 C 0 0 0 0 0 0 3.2000 -2.5900 0.0000 C 0 0 0 0 0 0 3.6800 -1.7300 0.0000 C 0 0 0 0 0 0 3.1700 -0.8600 0.0000 C 0 0 0 0 0 0 0.1600 1.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 25 2 0 2 3 1 0 3 4 1 0 3 11 2 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 1 0 6 8 1 0 9 10 2 0 10 11 1 0 12 13 1 0 12 19 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (2607) ST066960 > (2607) C22H22N2O > (2607) 330.429565429688 > (2607) > (2607) 33 > (2607) G > (2607) 7 > (2607) MyriaScreenII > (2607) http://myriascreen.com/ > (2607) C(Nc1cc(N(C)C)ccc1)(C(c1ccccc1)c1ccccc1)=O > (2607) N-[3-(dimethylamino)phenyl]-2,2-diphenylacetamide > (2607) 3 > (2607) 3 > (2607) 1 > (2607) -5.52836084365845 > (2607) 6.45833587646484 > (2607) 1 > (2607) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 2.6600 0.0600 0.0000 C 0 0 0 0 0 0 1.7800 0.5300 0.0000 C 0 0 0 0 0 0 1.7800 1.5400 0.0000 O 0 0 0 0 0 0 0.9300 0.0200 0.0000 N 0 0 0 0 0 0 0.0500 0.5000 0.0000 C 0 0 0 0 0 0 -0.7800 -0.0200 0.0000 C 0 0 0 0 0 0 -1.6700 0.4600 0.0000 O 0 0 0 0 0 0 -2.5200 -0.0500 0.0000 C 0 0 0 0 0 0 -2.5100 -1.0500 0.0000 C 0 0 0 0 0 0 -3.3800 -1.5400 0.0000 C 0 0 0 0 0 0 -4.2700 -1.0500 0.0000 C 0 0 0 0 0 0 -4.2700 -0.0600 0.0000 C 0 0 0 0 0 0 -3.4200 0.4600 0.0000 C 0 0 0 0 0 0 2.8900 -0.9300 0.0000 S 0 0 0 0 0 0 3.8800 -0.9900 0.0000 C 0 0 0 0 0 0 4.2700 -0.1100 0.0000 C 0 0 0 0 0 0 3.5100 0.5600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 17 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (2608) ST066993 > (2608) C13H13NO2S > (2608) 247.317764282227 > (2608) > (2608) 33 > (2608) H > (2608) 7 > (2608) MyriaScreenII > (2608) http://myriascreen.com/ > (2608) c1(C(=O)NCCOc2ccccc2)sccc1 > (2608) N-(2-phenoxyethyl)-2-thienylcarboxamide > (2608) 3 > (2608) 4 > (2608) 4 > (2608) -4.04765892028809 > (2608) 3.37410759925842 > (2608) 2 > (2608) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.7000 0.0800 0.0000 C 0 0 0 0 0 0 -1.7000 -0.0700 0.0000 S 0 0 0 0 0 0 -2.1300 0.8100 0.0000 C 0 0 0 0 0 0 -1.4400 1.5200 0.0000 C 0 0 0 0 0 0 -0.5400 1.0600 0.0000 C 0 0 0 0 0 0 0.3600 1.5200 0.0000 Cl 0 0 0 0 0 0 -1.7000 2.4800 0.0000 C 0 0 0 0 0 0 -2.6500 2.7500 0.0000 C 0 0 0 0 0 0 -3.3600 2.0400 0.0000 C 0 0 0 0 0 0 -3.0900 1.0600 0.0000 C 0 0 0 0 0 0 0.0100 -0.6300 0.0000 C 0 0 0 0 0 0 0.9800 -0.3700 0.0000 N 0 0 0 0 0 0 1.6800 -1.0800 0.0000 C 0 0 0 0 0 0 2.6500 -0.8200 0.0000 C 0 0 0 0 0 0 2.9100 0.1500 0.0000 C 0 0 0 0 0 0 3.1700 1.1000 0.0000 N 0 0 0 0 0 0 3.3600 -1.5200 0.0000 C 0 0 0 0 0 0 3.1000 -2.5000 0.0000 C 0 0 0 0 0 0 2.1300 -2.7500 0.0000 C 0 0 0 0 0 0 1.4300 -2.0500 0.0000 C 0 0 0 0 0 0 -0.2500 -1.6000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 21 2 0 12 13 1 0 13 14 1 0 13 20 2 0 14 15 1 0 14 17 2 0 15 16 3 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (2609) ST066999 > (2609) C16H9ClN2OS > (2609) 312.779052734375 > (2609) > (2609) 33 > (2609) A > (2609) 8 > (2609) MyriaScreenII > (2609) http://myriascreen.com/ > (2609) c1(sc2ccccc2c1Cl)C(Nc1c(C#N)cccc1)=O > (2609) (3-chlorobenzo[b]thiophen-2-yl)-N-(2-cyanophenyl)carboxamide > (2609) 3 > (2609) 4 > (2609) 1 > (2609) -4.5168194770813 > (2609) 4.0445671081543 > (2609) 1 > (2609) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 1.1700 -1.5600 0.0000 N 0 0 0 0 0 0 1.1700 -0.6200 0.0000 C 0 0 0 0 0 0 0.3400 -0.1300 0.0000 C 0 0 0 0 0 0 -0.4700 -0.6200 0.0000 C 0 0 0 0 0 0 -1.3000 -0.1500 0.0000 C 0 0 0 0 0 0 -1.3000 0.8000 0.0000 N 0 0 0 0 0 0 -2.1200 1.2800 0.0000 C 0 0 0 0 0 0 -2.1200 2.2300 0.0000 C 0 0 0 0 0 0 -1.3000 2.7100 0.0000 C 0 0 0 0 0 0 -0.4700 2.2400 0.0000 N 0 0 0 0 0 0 0.3500 2.7200 0.0000 C 0 0 0 0 0 0 1.1700 2.2400 0.0000 C 0 0 0 0 0 0 1.1700 1.2900 0.0000 Cl 0 0 0 0 0 0 1.9900 2.7200 0.0000 C 0 0 0 0 0 0 1.9900 3.6800 0.0000 C 0 0 0 0 0 0 1.1600 4.1500 0.0000 C 0 0 0 0 0 0 0.3400 3.6700 0.0000 C 0 0 0 0 0 0 -1.3000 3.6700 0.0000 O 0 0 0 0 0 0 -2.9500 2.7100 0.0000 C 0 0 0 0 0 0 -3.7700 2.2300 0.0000 C 0 0 0 0 0 0 -3.7700 1.2800 0.0000 C 0 0 0 0 0 0 -2.9500 0.8000 0.0000 C 0 0 0 0 0 0 -2.1100 -0.6100 0.0000 O 0 0 0 0 0 0 -0.4700 -1.5600 0.0000 C 0 0 0 0 0 0 1.9900 -0.1400 0.0000 O 0 0 0 0 0 0 1.9400 -2.3400 0.0000 C 0 0 0 0 0 0 3.0100 -2.0400 0.0000 C 0 0 0 0 0 0 3.7700 -2.8100 0.0000 C 0 0 0 0 0 0 3.5000 -3.8600 0.0000 C 0 0 0 0 0 0 2.4300 -4.1500 0.0000 C 0 0 0 0 0 0 1.6600 -3.3800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 24 1 0 1 26 1 0 2 3 1 0 2 25 2 0 3 4 1 0 4 5 1 0 4 24 1 0 5 6 1 0 5 23 2 0 6 7 1 0 7 8 1 0 7 22 2 0 8 9 1 0 8 19 2 0 9 10 1 0 9 18 2 0 10 11 1 0 11 12 2 0 11 17 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 19 20 1 0 20 21 2 0 21 22 1 0 26 27 1 0 26 31 2 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 M END > (2610) ST067015 > (2610) C24H20ClN3O3 > (2610) 433.893920898438 > (2610) > (2610) 33 > (2610) B > (2610) 8 > (2610) MyriaScreenII > (2610) http://myriascreen.com/ > (2610) N1(C(CC(C1)C(Nc1c(C(Nc2c(Cl)cccc2)=O)cccc1)=O)=O)c1ccccc1 > (2610) N-(2-chlorophenyl){2-[(5-oxo-1-phenylpyrrolidin-3-yl)carbonylamino]phenyl}carb oxamide > (2610) 6 > (2610) 4 > (2610) 2 > (2610) -5.19623708724976 > (2610) 4.60144138336182 > (2610) 3 > (2610) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -1.2900 -0.0100 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5100 0.0000 C 0 0 0 0 0 0 0.4400 -0.0100 0.0000 N 0 0 0 0 0 0 1.3000 -0.5100 0.0000 C 0 0 0 0 0 0 2.1700 -0.0100 0.0000 C 0 0 0 0 0 0 3.0300 -0.4900 0.0000 C 0 0 0 0 0 0 3.0400 -1.5000 0.0000 C 0 0 0 0 0 0 3.8900 0.0100 0.0000 C 0 0 0 0 0 0 3.8900 1.0100 0.0000 C 0 0 0 0 0 0 3.0100 1.5100 0.0000 C 0 0 0 0 0 0 2.1500 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5100 0.0000 O 0 0 0 0 0 0 -2.1700 -0.5100 0.0000 N 0 0 0 0 0 0 -3.0300 -0.0100 0.0000 C 0 0 0 0 0 0 -3.0300 0.9900 0.0000 C 0 0 0 0 0 0 -3.8900 -0.5100 0.0000 C 0 0 0 0 0 0 -1.2900 0.9900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 17 2 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 11 1 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 13 14 1 0 14 15 1 0 14 16 1 0 M END > (2611) ST067021 > (2611) C13H18N2O2 > (2611) 234.298202514648 > (2611) > (2611) 33 > (2611) C > (2611) 8 > (2611) MyriaScreenII > (2611) http://myriascreen.com/ > (2611) C(C(NCc1c(C)cccc1)=O)(NC(C)C)=O > (2611) N-(methylethyl)-N'-[(2-methylphenyl)methyl]ethane-1,2-diamide > (2611) 4 > (2611) 4 > (2611) 4 > (2611) -3.74048066139221 > (2611) 2.75456213951111 > (2611) 2 > (2611) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 N 0 0 0 0 0 0 -2.1600 0.0000 0.0000 C 0 0 0 0 0 0 -3.0200 -0.4900 0.0000 C 0 0 0 0 0 0 -3.8900 0.0000 0.0000 C 0 0 0 0 0 0 -4.7500 -0.5000 0.0000 Cl 0 0 0 0 0 0 -3.9000 1.0000 0.0000 C 0 0 0 0 0 0 -3.0200 1.5100 0.0000 C 0 0 0 0 0 0 -2.1600 1.0000 0.0000 C 0 0 0 0 0 0 -3.0200 -1.4900 0.0000 Cl 0 0 0 0 0 0 0.4400 -0.5000 0.0000 C 0 0 0 0 0 0 0.4400 -1.5100 0.0000 O 0 0 0 0 0 0 1.3200 0.0000 0.0000 N 0 0 0 0 0 0 2.1800 -0.5000 0.0000 C 0 0 0 0 0 0 3.0400 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 -0.4900 0.0000 O 0 0 0 0 0 0 4.7500 0.0100 0.0000 C 0 0 0 0 0 0 -0.4200 1.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 18 2 0 2 3 1 0 3 4 1 0 3 9 2 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (2612) ST067023 > (2612) C11H12Cl2N2O3 > (2612) 291.133361816406 > (2612) > (2612) 33 > (2612) D > (2612) 8 > (2612) MyriaScreenII > (2612) http://myriascreen.com/ > (2612) C(Nc1c(c(Cl)ccc1)Cl)(C(=O)NCCOC)=O > (2612) N-(2,3-dichlorophenyl)-N'-(2-methoxyethyl)ethane-1,2-diamide > (2612) 5 > (2612) 4 > (2612) 4 > (2612) -3.36891174316406 > (2612) 1.39356970787048 > (2612) 3 > (2612) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -1.7400 0.0200 0.0000 C 0 0 0 0 0 0 -2.7400 0.0300 0.0000 C 0 0 0 0 0 0 -3.2400 0.9100 0.0000 O 0 0 0 0 0 0 -3.2600 -0.8200 0.0000 N 0 0 0 0 0 0 -4.2600 -0.8000 0.0000 C 0 0 0 0 0 0 -1.2500 -0.8500 0.0000 O 0 0 0 0 0 0 -1.2400 0.8800 0.0000 N 0 0 0 0 0 0 -0.2300 0.8600 0.0000 C 0 0 0 0 0 0 0.2600 -0.0100 0.0000 C 0 0 0 0 0 0 1.2600 -0.0300 0.0000 C 0 0 0 0 0 0 1.7600 0.8300 0.0000 C 0 0 0 0 0 0 2.7600 0.8200 0.0000 C 0 0 0 0 0 0 3.2600 -0.0600 0.0000 C 0 0 0 0 0 0 4.2600 -0.0700 0.0000 Cl 0 0 0 0 0 0 2.7400 -0.9100 0.0000 C 0 0 0 0 0 0 1.7400 -0.8900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 7 1 0 2 3 2 0 2 4 1 0 4 5 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 16 2 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 M END > (2613) ST067027 > (2613) C11H13ClN2O2 > (2613) 240.689193725586 > (2613) > (2613) 33 > (2613) E > (2613) 8 > (2613) MyriaScreenII > (2613) http://myriascreen.com/ > (2613) C(C(=O)NC)(=O)NCCc1ccc(cc1)Cl > (2613) N-[2-(4-chlorophenyl)ethyl]-N'-methylethane-1,2-diamide > (2613) 4 > (2613) 4 > (2613) 3 > (2613) -3.49521064758301 > (2613) 2.11956095695496 > (2613) 2 > (2613) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.8700 0.5100 0.0000 C 0 0 0 0 0 0 1.7300 -0.0100 0.0000 N 0 0 0 0 0 0 1.7300 -1.0100 0.0000 C 0 0 0 0 0 0 2.6000 -1.4900 0.0000 C 0 0 0 0 0 0 3.4600 -1.0100 0.0000 C 0 0 0 0 0 0 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 2.6000 0.5100 0.0000 C 0 0 0 0 0 0 4.3300 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -0.0100 0.0000 C 0 0 0 0 0 0 0.0000 -1.0100 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0100 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 N 0 0 0 0 0 0 -3.4600 -1.0100 0.0000 C 0 0 0 0 0 0 -3.4600 -0.0100 0.0000 O 0 0 0 0 0 0 -4.3300 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.0100 0.0000 C 0 0 0 0 0 0 -0.8700 0.5100 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 19 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 9 10 1 0 9 18 2 0 10 11 2 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 1 0 14 15 2 0 14 16 1 0 17 18 1 0 M END > (2614) ST067050 > (2614) C15H20N2O2 > (2614) 260.336090087891 > (2614) > (2614) 33 > (2614) F > (2614) 8 > (2614) MyriaScreenII > (2614) http://myriascreen.com/ > (2614) C(N1CCC(CC1)C)(c1ccc(NC(=O)C)cc1)=O > (2614) N-{4-[(4-methylpiperidyl)carbonyl]phenyl}acetamide > (2614) 4 > (2614) 4 > (2614) 0 > (2614) -3.85488891601563 > (2614) 2.21540546417236 > (2614) 2 > (2614) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 21 0 0 0 0 0 0 0 0999 V2000 0.6800 2.6300 0.0000 C 0 0 0 0 0 0 1.6700 2.6300 0.0000 N 0 0 0 0 0 0 2.5100 3.1800 0.0000 C 0 0 0 0 0 0 3.3700 3.7300 0.0000 C 0 0 0 0 0 0 1.9900 3.9900 0.0000 C 0 0 0 0 0 0 3.0700 2.3400 0.0000 C 0 0 0 0 0 0 0.0600 1.8100 0.0000 C 0 0 0 0 0 0 -0.9100 1.9400 0.0000 C 0 0 0 0 0 0 -1.4800 1.1400 0.0000 C 0 0 0 0 0 0 -1.1300 0.2200 0.0000 C 0 0 0 0 0 0 -1.7500 -0.5400 0.0000 N 0 0 0 0 0 0 -1.4000 -1.4900 0.0000 C 0 0 0 0 0 0 -0.4200 -1.6400 0.0000 O 0 0 0 0 0 0 -2.0100 -2.2500 0.0000 C 0 0 0 0 0 0 -3.0000 -2.1300 0.0000 C 0 0 0 0 0 0 -3.3700 -1.2000 0.0000 C 0 0 0 0 0 0 -1.6300 -3.2000 0.0000 C 0 0 0 0 0 0 -2.2400 -3.9900 0.0000 C 0 0 0 0 0 0 -0.1100 0.1000 0.0000 C 0 0 0 0 0 0 0.4600 0.9000 0.0000 C 0 0 0 0 0 0 0.2700 3.5800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 21 2 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 7 8 2 0 7 20 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 19 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 19 20 2 0 M END > (2615) ST067056 > (2615) C17H26N2O2 > (2615) 290.405731201172 > (2615) > (2615) 33 > (2615) G > (2615) 8 > (2615) MyriaScreenII > (2615) http://myriascreen.com/ > (2615) C(NC(C)(C)C)(c1ccc(NC(=O)C(CC)CC)cc1)=O > (2615) N-{4-[N-(tert-butyl)carbamoyl]phenyl}-2-ethylbutanamide > (2615) 4 > (2615) 4 > (2615) 3 > (2615) -4.7616081237793 > (2615) 5.0670108795166 > (2615) 2 > (2615) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 1.8200 2.3500 0.0000 S 0 0 0 0 0 0 0.8200 2.2900 0.0000 C 0 0 0 0 0 0 0.2700 1.4500 0.0000 N 0 0 0 0 0 0 -0.7100 1.4500 0.0000 C 0 0 0 0 0 0 -1.3300 0.6400 0.0000 C 0 0 0 0 0 0 -0.9300 -0.2700 0.0000 C 0 0 0 0 0 0 -1.5200 -1.0600 0.0000 C 0 0 0 0 0 0 -2.5300 -0.9400 0.0000 C 0 0 0 0 0 0 -3.1500 -1.7200 0.0000 N 0 0 0 0 0 0 -2.8000 -2.6600 0.0000 C 0 0 0 0 0 0 -1.8200 -2.8100 0.0000 O 0 0 0 0 0 0 -3.4200 -3.4300 0.0000 C 0 0 0 0 0 0 -4.4100 -3.3000 0.0000 C 0 0 0 0 0 0 -4.7700 -2.3700 0.0000 C 0 0 0 0 0 0 -3.0300 -4.3700 0.0000 C 0 0 0 0 0 0 -3.6400 -5.1700 0.0000 C 0 0 0 0 0 0 -2.8800 -0.0300 0.0000 C 0 0 0 0 0 0 -2.3100 0.7700 0.0000 C 0 0 0 0 0 0 -1.1200 2.4000 0.0000 O 0 0 0 0 0 0 0.4100 3.2000 0.0000 N 0 0 0 0 0 0 1.1900 3.8200 0.0000 N 0 0 0 0 0 0 2.0600 3.3100 0.0000 C 0 0 0 0 0 0 2.9700 3.7400 0.0000 C 0 0 0 0 0 0 3.0500 4.7500 0.0000 C 0 0 0 0 0 0 3.9500 5.1700 0.0000 C 0 0 0 0 0 0 4.7700 4.5900 0.0000 C 0 0 0 0 0 0 4.6900 3.5900 0.0000 C 0 0 0 0 0 0 3.7800 3.1800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 22 1 0 2 3 1 0 2 20 2 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 1 0 5 18 2 0 6 7 2 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 1 0 17 18 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 28 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (2616) ST067068 > (2616) C21H28N4O2S > (2616) 400.545074462891 > (2616) > (2616) 33 > (2616) H > (2616) 8 > (2616) MyriaScreenII > (2616) http://myriascreen.com/ > (2616) s1c(NC(c2ccc(NC(=O)C(CC)CC)cc2)=O)nnc1C1CCCCC1 > (2616) N-{4-[N-(5-cyclohexyl(1,3,4-thiadiazol-2-yl))carbamoyl]phenyl}-2-ethylbutanami de > (2616) 6 > (2616) 4 > (2616) 4 > (2616) -5.41457414627075 > (2616) 5.66893768310547 > (2616) 2 > (2616) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 2.2600 -0.2100 0.0000 C 0 0 0 0 0 0 2.0500 0.7700 0.0000 N 0 0 0 0 0 0 2.9100 1.2400 0.0000 C 0 0 0 0 0 0 3.6300 0.5700 0.0000 C 0 0 0 0 0 0 3.2000 -0.3400 0.0000 S 0 0 0 0 0 0 4.6200 0.7300 0.0000 C 0 0 0 0 0 0 5.2700 -0.0400 0.0000 C 0 0 0 0 0 0 3.1100 2.2000 0.0000 C 0 0 0 0 0 0 4.0800 2.5300 0.0000 C 0 0 0 0 0 0 4.3100 3.4900 0.0000 C 0 0 0 0 0 0 3.6300 4.2200 0.0000 C 0 0 0 0 0 0 2.6400 3.9200 0.0000 C 0 0 0 0 0 0 2.4000 2.8900 0.0000 C 0 0 0 0 0 0 1.5700 -0.9500 0.0000 N 0 0 0 0 0 0 0.5800 -0.9500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7800 0.0000 C 0 0 0 0 0 0 -1.0100 -1.8400 0.0000 C 0 0 0 0 0 0 -1.3400 -2.7300 0.0000 N 0 0 0 0 0 0 -0.5300 -3.3000 0.0000 C 0 0 0 0 0 0 0.2900 -2.7600 0.0000 C 0 0 0 0 0 0 -0.4900 -4.0400 0.0000 O 0 0 0 0 0 0 -2.2200 -2.9500 0.0000 C 0 0 0 0 0 0 -2.4900 -3.9400 0.0000 C 0 0 0 0 0 0 -3.5400 -4.2200 0.0000 C 0 0 0 0 0 0 -4.2600 -3.5200 0.0000 C 0 0 0 0 0 0 -4.0100 -2.4400 0.0000 C 0 0 0 0 0 0 -3.0000 -2.2100 0.0000 C 0 0 0 0 0 0 -5.2700 -3.7500 0.0000 F 0 0 0 0 0 0 0.1700 -0.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 15 29 2 0 16 17 1 0 16 20 1 0 17 18 1 0 18 19 1 0 18 22 1 0 19 20 1 0 19 21 2 0 22 23 1 0 22 27 2 0 23 24 2 0 24 25 1 0 25 26 2 0 25 28 1 0 26 27 1 0 M END > (2617) ST067096 > (2617) C22H20FN3O2S > (2617) 409.484222412109 > (2617) > (2617) 33 > (2617) A > (2617) 9 > (2617) MyriaScreenII > (2617) http://myriascreen.com/ > (2617) c1(nc(c2ccccc2)c(s1)CC)NC(C1CN(c2ccc(cc2)F)C(C1)=O)=O > (2617) N-(5-ethyl-4-phenyl(1,3-thiazol-2-yl))[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl ]carboxamide > (2617) 5 > (2617) 4 > (2617) 2 > (2617) -5.319420337677 > (2617) 5.00020980834961 > (2617) 2 > (2617) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.3500 0.0000 C 0 0 0 0 0 0 0.0000 -0.3500 0.0000 C 0 0 0 0 0 0 -0.8500 0.1500 0.0000 C 0 0 0 0 0 0 -1.7100 -0.3500 0.0000 C 0 0 0 0 0 0 -1.7100 -1.3500 0.0000 C 0 0 0 0 0 0 -0.8500 -1.8500 0.0000 C 0 0 0 0 0 0 0.8400 0.1400 0.0000 N 0 0 0 0 0 0 0.8400 1.1100 0.0000 C 0 0 0 0 0 0 1.7100 1.6100 0.0000 C 0 0 0 0 0 0 1.7100 2.6000 0.0000 C 0 0 0 0 0 0 0.8500 3.0900 0.0000 C 0 0 0 0 0 0 -0.0100 2.5900 0.0000 C 0 0 0 0 0 0 -0.0100 1.6000 0.0000 C 0 0 0 0 0 0 0.7600 -1.7800 0.0000 C 0 0 0 0 0 0 1.6000 -1.3000 0.0000 O 0 0 0 0 0 0 0.7600 -3.0900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 14 16 2 0 M END > (2618) ST067120 > (2618) C13H11NO2 > (2618) 213.235885620117 > (2618) > (2618) 33 > (2618) B > (2618) 9 > (2618) MyriaScreenII > (2618) http://myriascreen.com/ > (2618) c1(c(Nc2ccccc2)cccc1)C(=O)O > (2618) 2-(phenylamino)benzoic acid > (2618) 3 > (2618) 4 > (2618) 2 > (2618) -3.79806613922119 > (2618) 3.39765477180481 > (2618) 2 > (2618) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 3.0300 0.2500 0.0000 N 0 0 0 0 0 0 2.1200 -0.1300 0.0000 N 0 0 0 0 0 0 2.7900 -1.6600 0.0000 N 0 0 0 0 0 0 3.6700 -1.2800 0.0000 N 0 0 0 0 0 0 3.7900 -0.3000 0.0000 C 0 0 0 0 0 0 4.6800 0.0800 0.0000 C 0 0 0 0 0 0 5.4400 -0.4900 0.0000 C 0 0 0 0 0 0 6.3000 -0.1000 0.0000 C 0 0 0 0 0 0 6.4200 0.8200 0.0000 C 0 0 0 0 0 0 5.6600 1.4000 0.0000 C 0 0 0 0 0 0 4.7700 1.0200 0.0000 C 0 0 0 0 0 0 1.1600 -0.0100 0.0000 C 0 0 0 0 0 0 0.5900 -0.7700 0.0000 C 0 0 0 0 0 0 -0.4000 -0.7700 0.0000 N 0 0 0 0 0 0 -0.9000 0.0800 0.0000 C 0 0 0 0 0 0 -1.9000 0.1700 0.0000 N 0 0 0 0 0 0 -2.1200 1.1300 0.0000 N 0 0 0 0 0 0 -1.2100 1.6200 0.0000 C 0 0 0 0 0 0 -0.4800 0.9400 0.0000 C 0 0 0 0 0 0 -2.9300 1.6400 0.0000 C 0 0 0 0 0 0 -3.8000 1.1800 0.0000 C 0 0 0 0 0 0 -3.8300 0.1700 0.0000 C 0 0 0 0 0 0 -4.7000 -0.3200 0.0000 C 0 0 0 0 0 0 -5.5900 0.1400 0.0000 C 0 0 0 0 0 0 -5.5600 1.1800 0.0000 C 0 0 0 0 0 0 -4.6900 1.6600 0.0000 C 0 0 0 0 0 0 -6.4200 -0.3700 0.0000 C 0 0 0 0 0 0 0.9700 -1.6600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 13 14 1 0 13 28 2 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 24 27 1 0 25 26 1 0 M END > (2619) ST067269 > (2619) C20H19N7O > (2619) 373.417449951172 > (2619) > (2619) 33 > (2619) C > (2619) 9 > (2619) MyriaScreenII > (2619) http://myriascreen.com/ > (2619) n1n(nnc1c1ccccc1)CC(Nc1nn(Cc2ccc(cc2)C)cc1)=O > (2619) N-{1-[(4-methylphenyl)methyl]pyrazol-3-yl}-2-(5-phenyl(1,2,3,4-tetraazol-2-yl) )acetamide > (2619) 8 > (2619) 4 > (2619) 3 > (2619) -4.70775413513184 > (2619) 3.34940624237061 > (2619) 1 > (2619) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -3.1200 3.2100 0.0000 C 0 0 0 0 0 0 -3.6200 2.3500 0.0000 C 0 0 0 0 0 0 -3.1200 1.4900 0.0000 C 0 0 0 0 0 0 -2.1400 1.4700 0.0000 C 0 0 0 0 0 0 -1.6300 2.3300 0.0000 C 0 0 0 0 0 0 -2.1200 3.1900 0.0000 C 0 0 0 0 0 0 -0.6200 2.3400 0.0000 Cl 0 0 0 0 0 0 -1.6300 0.6100 0.0000 C 0 0 0 0 0 0 -2.1400 -0.2600 0.0000 O 0 0 0 0 0 0 -0.6300 0.6100 0.0000 N 0 0 0 0 0 0 -0.1300 -0.2600 0.0000 C 0 0 0 0 0 0 0.8700 -0.3800 0.0000 C 0 0 0 0 0 0 1.5500 0.3600 0.0000 C 0 0 0 0 0 0 2.5300 0.1300 0.0000 N 0 0 0 0 0 0 3.2100 0.8500 0.0000 C 0 0 0 0 0 0 2.9300 1.8200 0.0000 C 0 0 0 0 0 0 3.6200 2.5500 0.0000 C 0 0 0 0 0 0 1.2600 1.3000 0.0000 O 0 0 0 0 0 0 1.0700 -1.3800 0.0000 N 0 0 0 0 0 0 0.1800 -1.8500 0.0000 N 0 0 0 0 0 0 -0.5500 -1.1500 0.0000 C 0 0 0 0 0 0 0.0500 -2.8300 0.0000 C 0 0 0 0 0 0 -0.8700 -3.2100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 21 2 0 12 13 1 0 12 19 2 0 13 14 1 0 13 18 2 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 M END > (2620) ST067897 > (2620) C16H19ClN4O2 > (2620) 334.805328369141 > (2620) > (2620) 33 > (2620) D > (2620) 9 > (2620) MyriaScreenII > (2620) http://myriascreen.com/ > (2620) c1ccc(C(Nc2c(nn(CC)c2)C(=O)NCCC)=O)c(Cl)c1 > (2620) {4-[(2-chlorophenyl)carbonylamino]-1-ethylpyrazol-3-yl}-N-propylcarboxamide > (2620) 6 > (2620) 4 > (2620) 5 > (2620) -4.31390619277954 > (2620) 3.22965931892395 > (2620) 2 > (2620) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 3.4300 -1.6400 0.0000 C 0 0 0 0 0 0 2.5700 -2.1400 0.0000 O 0 0 0 0 0 0 1.7000 -1.6400 0.0000 C 0 0 0 0 0 0 1.7000 -0.6400 0.0000 C 0 0 0 0 0 0 0.8400 -0.1400 0.0000 C 0 0 0 0 0 0 -0.0400 -0.6500 0.0000 C 0 0 0 0 0 0 -0.9000 -0.1600 0.0000 N 0 0 0 0 0 0 -0.9000 0.8400 0.0000 C 0 0 0 0 0 0 -1.8500 1.1500 0.0000 C 0 0 0 0 0 0 -2.4300 0.3400 0.0000 C 0 0 0 0 0 0 -3.4300 0.3400 0.0000 C 0 0 0 0 0 0 -1.8500 -0.4600 0.0000 N 0 0 0 0 0 0 -2.2200 2.1400 0.0000 N 0 0 0 0 0 0 -0.0400 1.3400 0.0000 C 0 0 0 0 0 0 0.8400 0.8500 0.0000 C 0 0 0 0 0 0 1.7000 1.3500 0.0000 C 0 0 0 0 0 0 2.5700 0.8500 0.0000 C 0 0 0 0 0 0 2.5700 -0.1400 0.0000 C 0 0 0 0 0 0 0.8400 -2.1400 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 19 2 0 4 5 1 0 4 18 2 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 2 0 8 14 1 0 9 10 1 0 9 13 1 0 10 11 1 0 10 12 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (2621) ST068583 > (2621) C14H17N3O2 > (2621) 259.308013916016 > (2621) > (2621) 33 > (2621) E > (2621) 9 > (2621) MyriaScreenII > (2621) http://myriascreen.com/ > (2621) COC(=O)c1ccccc1Cn1c(c(c(n1)C)N)C > (2621) methyl 2-[(4-amino-3,5-dimethylpyrazolyl)methyl]benzoate > (2621) 5 > (2621) 4 > (2621) 4 > (2621) -4.23877716064453 > (2621) 3.86083459854126 > (2621) 2 > (2621) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.3400 -0.2900 0.0000 N 0 0 0 0 0 0 0.4400 0.7200 0.0000 S 0 0 0 0 0 0 -0.5500 0.8100 0.0000 C 0 0 0 0 0 0 -1.1600 1.6100 0.0000 S 0 0 0 0 0 0 -2.1000 1.2900 0.0000 C 0 0 0 0 0 0 -2.1000 0.3100 0.0000 C 0 0 0 0 0 0 -1.1500 0.0000 0.0000 C 0 0 0 0 0 0 -2.9400 1.8500 0.0000 C 0 0 0 0 0 0 -3.8400 1.4200 0.0000 C 0 0 0 0 0 0 0.5400 1.7300 0.0000 O 0 0 0 0 0 0 1.4500 0.6200 0.0000 O 0 0 0 0 0 0 1.0900 -0.9500 0.0000 C 0 0 0 0 0 0 1.7600 -0.2200 0.0000 C 0 0 0 0 0 0 2.4900 -0.8800 0.0000 F 0 0 0 0 0 0 1.5000 0.0200 0.0000 F 0 0 0 0 0 0 2.4200 0.5200 0.0000 Cl 0 0 0 0 0 0 0.7000 -1.8700 0.0000 C 0 0 0 0 0 0 -0.3000 -1.7800 0.0000 C 0 0 0 0 0 0 -0.5200 -0.8000 0.0000 N 0 0 0 0 0 0 -0.9700 -2.5200 0.0000 C 0 0 0 0 0 0 1.7000 -1.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 19 1 0 2 3 1 0 2 10 2 0 2 11 2 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 12 13 1 0 12 17 1 0 12 21 1 0 13 14 1 0 13 15 1 0 13 16 1 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > (2622) ST068717 > (2622) C11H13ClF2N2O3S2 > (2622) 358.817413330078 > (2622) > (2622) 33 > (2622) F > (2622) 9 > (2622) MyriaScreenII > (2622) http://myriascreen.com/ > (2622) N1(S(c2sc(CC)cc2)(=O)=O)C(C(F)(F)Cl)(CC(=N1)C)O > (2622) 5-(chlorodifluoromethyl)-1-[(5-ethyl(2-thienyl))sulfonyl]-3-methyl-2-pyrazolin -5-ol > (2622) 5 > (2622) 4 > (2622) 4 > (2622) -4.14613246917725 > (2622) 3.07617092132568 > (2622) 3 > (2622) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.4300 0.0100 0.0000 N 0 0 0 0 0 0 -0.4300 0.5100 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 N 0 0 0 0 0 0 0.4400 -0.9900 0.0000 C 0 0 0 0 0 0 -2.1600 -1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0100 0.0000 C 0 0 0 0 0 0 -3.0200 0.0000 0.0000 C 0 0 0 0 0 0 -2.1600 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 N 0 0 0 0 0 0 -0.4400 1.5000 0.0000 O 0 0 0 0 0 0 1.2900 0.5200 0.0000 C 0 0 0 0 0 0 2.1600 0.0200 0.0000 C 0 0 0 0 0 0 3.0200 0.5300 0.0000 C 0 0 0 0 0 0 3.8800 0.0400 0.0000 C 0 0 0 0 0 0 3.9000 -0.9700 0.0000 C 0 0 0 0 0 0 3.0300 -1.4700 0.0000 C 0 0 0 0 0 0 2.1600 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 13 1 0 2 3 1 0 2 12 2 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (2623) ST068836 > (2623) C15H13N3O > (2623) 251.287841796875 > (2623) > (2623) 33 > (2623) G > (2623) 9 > (2623) MyriaScreenII > (2623) http://myriascreen.com/ > (2623) n1(c(c2cc(N)ccc2nc1)=O)Cc1ccccc1 > (2623) 6-amino-3-benzyl-3-hydroquinazolin-4-one > (2623) 4 > (2623) 4 > (2623) 1 > (2623) -3.60680222511292 > (2623) 1.53013503551483 > (2623) 1 > (2623) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -2.0800 0.8400 0.0000 C 0 0 0 0 0 0 -1.2200 0.3300 0.0000 C 0 0 0 0 0 0 -0.3500 0.8400 0.0000 O 0 0 0 0 0 0 -0.3500 1.8400 0.0000 C 0 0 0 0 0 0 -1.2200 2.3400 0.0000 C 0 0 0 0 0 0 -2.0900 1.8400 0.0000 C 0 0 0 0 0 0 -2.9600 2.3300 0.0000 C 0 0 0 0 0 0 -3.8200 1.8200 0.0000 C 0 0 0 0 0 0 -3.8100 0.8200 0.0000 C 0 0 0 0 0 0 -2.9400 0.3300 0.0000 C 0 0 0 0 0 0 -2.9300 -0.6600 0.0000 O 0 0 0 0 0 0 -3.8000 -1.1500 0.0000 C 0 0 0 0 0 0 -2.9600 3.3300 0.0000 O 0 0 0 0 0 0 -3.8300 3.8300 0.0000 C 0 0 0 0 0 0 -1.2100 3.3400 0.0000 C 0 0 0 0 0 0 -0.3300 3.8400 0.0000 C 0 0 0 0 0 0 0.5300 3.3200 0.0000 C 0 0 0 0 0 0 0.5200 2.3200 0.0000 C 0 0 0 0 0 0 -1.2200 -0.6700 0.0000 C 0 0 0 0 0 0 -0.3500 -1.1600 0.0000 C 0 0 0 0 0 0 -0.3500 -2.1700 0.0000 C 0 0 0 0 0 0 0.5200 -2.6600 0.0000 N 0 0 0 0 0 0 1.3800 -2.1500 0.0000 C 0 0 0 0 0 0 2.2500 -2.6400 0.0000 C 0 0 0 0 0 0 3.1600 -2.2300 0.0000 O 0 0 0 0 0 0 3.8300 -2.9700 0.0000 C 0 0 0 0 0 0 3.3300 -3.8400 0.0000 C 0 0 0 0 0 0 2.3600 -3.6400 0.0000 C 0 0 0 0 0 0 1.3700 -1.1600 0.0000 O 0 0 0 0 0 0 -1.2200 -2.6700 0.0000 C 0 0 0 0 0 0 -2.0900 -2.1700 0.0000 C 0 0 0 0 0 0 -2.0600 -1.1500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 32 2 0 20 21 2 0 21 22 1 0 21 30 1 0 22 23 1 0 23 24 1 0 23 29 2 0 24 25 1 0 24 28 2 0 25 26 1 0 26 27 2 0 27 28 1 0 30 31 2 0 31 32 1 0 M END > (2624) ST068870 > (2624) C26H27NO5 > (2624) 433.504119873047 > (2624) > (2624) 33 > (2624) H > (2624) 9 > (2624) MyriaScreenII > (2624) http://myriascreen.com/ > (2624) c12C(OC3CCCCC3c1c(OC)ccc2OC)c1cc(NC(c2occc2)=O)ccc1 > (2624) N-[3-(7,10-dimethoxy(1,2,3,4,10b,4a-hexahydro-6H-benzo[c]chromen-6-yl))phenyl] -2-furylcarboxamide > (2624) 6 > (2624) 4 > (2624) 4 > (2624) -5.58228158950806 > (2624) 5.53007221221924 > (2624) 5 > (2624) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -1.7900 0.6700 0.0000 C 0 0 0 0 0 0 -0.9200 0.1600 0.0000 C 0 0 0 0 0 0 -0.0600 0.6700 0.0000 O 0 0 0 0 0 0 -0.0600 1.6700 0.0000 C 0 0 0 0 0 0 -0.9200 2.1700 0.0000 C 0 0 0 0 0 0 -1.7900 1.6700 0.0000 C 0 0 0 0 0 0 -2.6700 2.1600 0.0000 C 0 0 0 0 0 0 -3.5300 1.6600 0.0000 C 0 0 0 0 0 0 -3.5200 0.6500 0.0000 C 0 0 0 0 0 0 -2.6500 0.1600 0.0000 C 0 0 0 0 0 0 -2.6300 -0.8300 0.0000 O 0 0 0 0 0 0 -3.5000 -1.3200 0.0000 C 0 0 0 0 0 0 -2.6700 3.1600 0.0000 O 0 0 0 0 0 0 -3.5400 3.6600 0.0000 C 0 0 0 0 0 0 -0.9200 3.1700 0.0000 C 0 0 0 0 0 0 -0.0400 3.6700 0.0000 C 0 0 0 0 0 0 0.8200 3.1500 0.0000 C 0 0 0 0 0 0 0.8100 2.1500 0.0000 C 0 0 0 0 0 0 -0.9200 -0.8400 0.0000 C 0 0 0 0 0 0 -0.0600 -1.3300 0.0000 C 0 0 0 0 0 0 -0.0500 -2.3300 0.0000 C 0 0 0 0 0 0 0.8100 -2.8300 0.0000 N 0 0 0 0 0 0 1.6700 -2.3200 0.0000 C 0 0 0 0 0 0 2.5400 -2.8100 0.0000 C 0 0 0 0 0 0 3.0400 -3.6700 0.0000 C 0 0 0 0 0 0 3.5400 -2.7900 0.0000 C 0 0 0 0 0 0 1.6700 -1.3300 0.0000 O 0 0 0 0 0 0 -0.9200 -2.8400 0.0000 C 0 0 0 0 0 0 -1.7900 -2.3400 0.0000 C 0 0 0 0 0 0 -1.7600 -1.3200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 30 2 0 20 21 2 0 21 22 1 0 21 28 1 0 22 23 1 0 23 24 1 0 23 27 2 0 24 25 1 0 24 26 1 0 25 26 1 0 28 29 2 0 29 30 1 0 M END > (2625) ST068873 > (2625) C25H29NO4 > (2625) 407.509613037109 > (2625) > (2625) 33 > (2625) A > (2625) 10 > (2625) MyriaScreenII > (2625) http://myriascreen.com/ > (2625) c12C(OC3CCCCC3c1c(OC)ccc2OC)c1cc(NC(C2CC2)=O)ccc1 > (2625) N-[3-(7,10-dimethoxy(1,2,3,4,10b,4a-hexahydro-6H-benzo[c]chromen-6-yl))phenyl] cyclopropylcarboxamide > (2625) 5 > (2625) 3 > (2625) 4 > (2625) -5.82975673675537 > (2625) 6.65206289291382 > (2625) 4 > (2625) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 0.9100 -1.3100 0.0000 N 0 0 0 0 0 0 0.9100 -0.3600 0.0000 C 0 0 0 0 0 0 0.0900 0.1100 0.0000 C 0 0 0 0 0 0 -0.7200 -0.3700 0.0000 C 0 0 0 0 0 0 -1.5400 0.1100 0.0000 C 0 0 0 0 0 0 -1.5400 1.0600 0.0000 N 0 0 0 0 0 0 -2.3600 1.5400 0.0000 C 0 0 0 0 0 0 -2.3600 2.4900 0.0000 C 0 0 0 0 0 0 -1.5400 2.9700 0.0000 C 0 0 0 0 0 0 -0.7200 2.5000 0.0000 N 0 0 0 0 0 0 0.1000 2.9700 0.0000 C 0 0 0 0 0 0 0.9200 2.5000 0.0000 C 0 0 0 0 0 0 0.9200 1.5500 0.0000 C 0 0 0 0 0 0 1.7400 2.9800 0.0000 C 0 0 0 0 0 0 1.7400 3.9300 0.0000 C 0 0 0 0 0 0 0.9100 4.4000 0.0000 C 0 0 0 0 0 0 0.0900 3.9200 0.0000 C 0 0 0 0 0 0 -1.5500 3.9200 0.0000 O 0 0 0 0 0 0 -3.1800 2.9600 0.0000 C 0 0 0 0 0 0 -4.0000 2.4900 0.0000 C 0 0 0 0 0 0 -4.0000 1.5400 0.0000 C 0 0 0 0 0 0 -3.1800 1.0600 0.0000 C 0 0 0 0 0 0 -2.3600 -0.3500 0.0000 O 0 0 0 0 0 0 -0.7300 -1.3000 0.0000 C 0 0 0 0 0 0 1.7400 0.1100 0.0000 O 0 0 0 0 0 0 1.6800 -2.0900 0.0000 C 0 0 0 0 0 0 1.4100 -3.1300 0.0000 C 0 0 0 0 0 0 2.1600 -3.9000 0.0000 C 0 0 0 0 0 0 3.2300 -3.6100 0.0000 C 0 0 0 0 0 0 3.5000 -2.5700 0.0000 C 0 0 0 0 0 0 2.7500 -1.8000 0.0000 C 0 0 0 0 0 0 4.0000 -4.4000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 24 1 0 1 26 1 0 2 3 1 0 2 25 2 0 3 4 1 0 4 5 1 0 4 24 1 0 5 6 1 0 5 23 2 0 6 7 1 0 7 8 1 0 7 22 2 0 8 9 1 0 8 19 2 0 9 10 1 0 9 18 2 0 10 11 1 0 11 12 2 0 11 17 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 19 20 1 0 20 21 2 0 21 22 1 0 26 27 2 0 26 31 1 0 27 28 1 0 28 29 2 0 29 30 1 0 29 32 1 0 30 31 2 0 M END > (2626) ST068928 > (2626) C25H22ClN3O3 > (2626) 447.920806884766 > (2626) > (2626) 33 > (2626) B > (2626) 10 > (2626) MyriaScreenII > (2626) http://myriascreen.com/ > (2626) N1(C(CC(C1)C(Nc1c(C(Nc2c(C)cccc2)=O)cccc1)=O)=O)c1ccc(cc1)Cl > (2626) (2-{[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]carbonylamino}phenyl)-N-(2-methyl phenyl)carboxamide > (2626) 6 > (2626) 4 > (2626) 2 > (2626) -5.47332572937012 > (2626) 5.24751138687134 > (2626) 3 > (2626) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.9900 0.4100 0.0000 C 0 0 0 0 0 0 -2.0000 0.4100 0.0000 C 0 0 0 0 0 0 -2.5000 -0.4300 0.0000 C 0 0 0 0 0 0 -1.9700 -1.3100 0.0000 O 0 0 0 0 0 0 -3.5000 -0.4300 0.0000 C 0 0 0 0 0 0 -4.0000 0.4100 0.0000 C 0 0 0 0 0 0 -3.5000 1.3000 0.0000 C 0 0 0 0 0 0 -2.5000 1.3000 0.0000 C 0 0 0 0 0 0 -0.4900 -0.4300 0.0000 N 0 0 0 0 0 0 0.4900 -0.4300 0.0000 C 0 0 0 0 0 0 0.9900 0.4300 0.0000 N 0 0 0 0 0 0 2.0000 0.4400 0.0000 C 0 0 0 0 0 0 2.4800 -0.4300 0.0000 C 0 0 0 0 0 0 1.9800 -1.2800 0.0000 C 0 0 0 0 0 0 0.9800 -1.2800 0.0000 C 0 0 0 0 0 0 3.5000 -0.4300 0.0000 C 0 0 0 0 0 0 4.0000 0.4400 0.0000 C 0 0 0 0 0 0 3.5000 1.3100 0.0000 C 0 0 0 0 0 0 2.5100 1.3000 0.0000 C 0 0 0 0 0 0 -0.4900 1.3000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 20 2 0 2 3 1 0 2 8 2 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 1 0 12 19 2 0 13 14 1 0 13 16 2 0 14 15 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (2627) ST069061 > (2627) C16H12N2O2 > (2627) 264.283569335938 > (2627) > (2627) 33 > (2627) C > (2627) 10 > (2627) MyriaScreenII > (2627) http://myriascreen.com/ > (2627) C(c1c(O)cccc1)(Nc1nc2ccccc2cc1)=O > (2627) (2-hydroxyphenyl)-N-(2-quinolyl)carboxamide > (2627) 4 > (2627) 4 > (2627) 2 > (2627) -4.10146379470825 > (2627) 3.32916688919067 > (2627) 2 > (2627) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.5400 1.0400 0.0000 C 0 0 0 0 0 0 -1.5200 0.8900 0.0000 C 0 0 0 0 0 0 -1.8900 -0.0800 0.0000 C 0 0 0 0 0 0 -2.8700 -0.1700 0.0000 C 0 0 0 0 0 0 -3.4800 0.5800 0.0000 C 0 0 0 0 0 0 -3.1000 1.5000 0.0000 C 0 0 0 0 0 0 -2.1200 1.6500 0.0000 C 0 0 0 0 0 0 -1.2800 -0.8800 0.0000 O 0 0 0 0 0 0 -0.1300 1.9500 0.0000 O 0 0 0 0 0 0 0.1000 0.2300 0.0000 N 0 0 0 0 0 0 1.1100 0.4300 0.0000 C 0 0 0 0 0 0 1.8200 -0.2800 0.0000 C 0 0 0 0 0 0 2.8000 -0.0200 0.0000 C 0 0 0 0 0 0 3.0700 0.9400 0.0000 C 0 0 0 0 0 0 2.3600 1.6500 0.0000 C 0 0 0 0 0 0 1.4200 1.3900 0.0000 C 0 0 0 0 0 0 3.4800 -0.7300 0.0000 C 0 0 0 0 0 0 3.2100 -1.6900 0.0000 C 0 0 0 0 0 0 2.2300 -1.9500 0.0000 C 0 0 0 0 0 0 1.5200 -1.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 12 20 1 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (2628) ST069063 > (2628) C17H17NO2 > (2628) 267.327514648438 > (2628) > (2628) 33 > (2628) D > (2628) 10 > (2628) MyriaScreenII > (2628) http://myriascreen.com/ > (2628) C(c1c(O)cccc1)(Nc1c2c(CCCC2)ccc1)=O > (2628) (2-hydroxyphenyl)-N-(5,6,7,8-tetrahydronaphthyl)carboxamide > (2628) 3 > (2628) 4 > (2628) 2 > (2628) -4.50224924087524 > (2628) 4.79626178741455 > (2628) 2 > (2628) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.0100 2.1500 0.0000 C 0 0 0 0 0 0 -0.9800 2.1500 0.0000 C 0 0 0 0 0 0 -0.4900 3.0200 0.0000 O 0 0 0 0 0 0 -0.4900 1.2900 0.0000 N 0 0 0 0 0 0 0.5000 1.2900 0.0000 C 0 0 0 0 0 0 0.9900 0.4200 0.0000 C 0 0 0 0 0 0 2.0200 0.4200 0.0000 O 0 0 0 0 0 0 2.5200 -0.4400 0.0000 C 0 0 0 0 0 0 1.9800 -1.3100 0.0000 C 0 0 0 0 0 0 2.4700 -2.1700 0.0000 C 0 0 0 0 0 0 3.5000 -2.1700 0.0000 C 0 0 0 0 0 0 3.9900 -1.3100 0.0000 C 0 0 0 0 0 0 3.5000 -0.4400 0.0000 C 0 0 0 0 0 0 2.0000 -3.0200 0.0000 C 0 0 0 0 0 0 0.9900 -3.0200 0.0000 C 0 0 0 0 0 0 0.4800 -2.1500 0.0000 C 0 0 0 0 0 0 0.9900 -1.2900 0.0000 C 0 0 0 0 0 0 -2.5100 1.2900 0.0000 C 0 0 0 0 0 0 -1.9700 0.4200 0.0000 O 0 0 0 0 0 0 -3.4900 1.2900 0.0000 C 0 0 0 0 0 0 -3.9900 2.1500 0.0000 C 0 0 0 0 0 0 -3.4900 3.0200 0.0000 C 0 0 0 0 0 0 -2.5100 3.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 23 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 9 17 1 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (2629) ST069065 > (2629) C19H17NO3 > (2629) 307.348907470703 > (2629) > (2629) 33 > (2629) E > (2629) 10 > (2629) MyriaScreenII > (2629) http://myriascreen.com/ > (2629) c1(C(=O)NCCOc2c3c(cccc3)ccc2)c(O)cccc1 > (2629) (2-hydroxyphenyl)-N-(2-naphthyloxyethyl)carboxamide > (2629) 4 > (2629) 4 > (2629) 6 > (2629) -4.79214191436768 > (2629) 4.92531394958496 > (2629) 3 > (2629) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.7000 0.8400 0.0000 C 0 0 0 0 0 0 -1.2200 0.0100 0.0000 C 0 0 0 0 0 0 -1.7000 -0.8400 0.0000 N 0 0 0 0 0 0 -2.6700 -0.8400 0.0000 N 0 0 0 0 0 0 -3.1700 0.0100 0.0000 N 0 0 0 0 0 0 -1.2500 -1.6600 0.0000 C 0 0 0 0 0 0 -0.2300 -1.6600 0.0000 C 0 0 0 0 0 0 0.2500 -2.4900 0.0000 C 0 0 0 0 0 0 1.2300 -2.4900 0.0000 C 0 0 0 0 0 0 1.7100 -1.6600 0.0000 C 0 0 0 0 0 0 1.2300 -0.8200 0.0000 C 0 0 0 0 0 0 0.2700 -0.8200 0.0000 C 0 0 0 0 0 0 -0.2500 0.0100 0.0000 N 0 0 0 0 0 0 -1.2500 1.6800 0.0000 C 0 0 0 0 0 0 -1.7900 2.5300 0.0000 N 0 0 0 0 0 0 -2.7500 2.4800 0.0000 C 0 0 0 0 0 0 -3.2800 3.3100 0.0000 C 0 0 0 0 0 0 -2.8500 4.1700 0.0000 C 0 0 0 0 0 0 -3.3700 4.9800 0.0000 C 0 0 0 0 0 0 -4.3300 4.9500 0.0000 C 0 0 0 0 0 0 -4.7900 4.0800 0.0000 C 0 0 0 0 0 0 -4.2700 3.2600 0.0000 C 0 0 0 0 0 0 -0.2900 1.7000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 14 23 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (2630) ST069128 > (2630) C17H17N5O > (2630) 307.355072021484 > (2630) > (2630) 33 > (2630) F > (2630) 10 > (2630) MyriaScreenII > (2630) http://myriascreen.com/ > (2630) c1(c(n(Cc2ccccc2)nn1)N)C(NCc1ccccc1)=O > (2630) [5-amino-1-benzyl(1,2,3-triazol-4-yl)]-N-benzylcarboxamide > (2630) 6 > (2630) 4 > (2630) 3 > (2630) -4.31729459762573 > (2630) 3.46171903610229 > (2630) 1 > (2630) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.0500 -0.3900 0.0000 C 0 0 0 0 0 0 -2.5300 -1.2100 0.0000 N 0 0 0 0 0 0 -3.4700 -1.2100 0.0000 N 0 0 0 0 0 0 -3.9500 -0.3900 0.0000 C 0 0 0 0 0 0 -2.5400 0.4200 0.0000 C 0 0 0 0 0 0 -4.9400 -0.3900 0.0000 I 0 0 0 0 0 0 -2.0500 -2.0500 0.0000 C 0 0 0 0 0 0 -1.1200 -0.3900 0.0000 C 0 0 0 0 0 0 -0.6500 -1.2300 0.0000 O 0 0 0 0 0 0 0.3000 -1.2300 0.0000 C 0 0 0 0 0 0 0.7900 -0.4000 0.0000 C 0 0 0 0 0 0 1.7200 -0.4000 0.0000 C 0 0 0 0 0 0 2.1700 0.3800 0.0000 C 0 0 0 0 0 0 3.0900 0.3800 0.0000 N 0 0 0 0 0 0 3.5900 1.2100 0.0000 C 0 0 0 0 0 0 4.4700 1.2100 0.0000 C 0 0 0 0 0 0 4.9000 2.0600 0.0000 O 0 0 0 0 0 0 4.9400 0.3600 0.0000 O 0 0 0 0 0 0 3.1100 2.0200 0.0000 C 0 0 0 0 0 0 1.6700 1.2100 0.0000 S 0 0 0 0 0 0 2.2000 -1.2300 0.0000 C 0 0 0 0 0 0 1.7200 -2.0600 0.0000 C 0 0 0 0 0 0 0.7700 -2.0600 0.0000 C 0 0 0 0 0 0 -0.6500 0.4000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 8 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 4 6 1 0 8 9 1 0 8 24 2 0 9 10 1 0 10 11 1 0 10 23 2 0 11 12 2 0 12 13 1 0 12 21 1 0 13 14 1 0 13 20 1 0 14 15 1 0 15 16 1 0 15 19 1 0 16 17 2 0 16 18 1 0 19 20 1 0 21 22 2 0 22 23 1 0 M END > (2631) ST069131 > (2631) C15H14IN3O4S > (2631) 459.264434814453 > (2631) > (2631) 33 > (2631) G > (2631) 10 > (2631) MyriaScreenII > (2631) http://myriascreen.com/ > (2631) c1(n(nc(c1)I)C)C(Oc1cc(C2NC(C(=O)O)CS2)ccc1)=O > (2631) 2-[3-(3-iodo-1-methylpyrazol-5-ylcarbonyloxy)phenyl]-1,3-thiazolidine-4-carbox ylic acid > (2631) 7 > (2631) 4 > (2631) 6 > (2631) -4.4531888961792 > (2631) 3.54356980323792 > (2631) 4 > (2631) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.7200 -3.3200 0.0000 N 0 0 0 0 0 0 0.9600 -2.7300 0.0000 C 0 0 0 0 0 0 1.1000 -1.7700 0.0000 C 0 0 0 0 0 0 2.0900 -1.4500 0.0000 C 0 0 0 0 0 0 2.5900 -2.9600 0.0000 C 0 0 0 0 0 0 3.3400 -3.5500 0.0000 C 0 0 0 0 0 0 2.2300 -0.4400 0.0000 C 0 0 0 0 0 0 2.7200 0.4200 0.0000 C 0 0 0 0 0 0 3.5900 -0.0800 0.0000 Cl 0 0 0 0 0 0 1.8500 0.9100 0.0000 Cl 0 0 0 0 0 0 3.2100 1.2700 0.0000 Cl 0 0 0 0 0 0 0.3500 -1.1800 0.0000 C 0 0 0 0 0 0 0.4900 -0.2000 0.0000 O 0 0 0 0 0 0 -0.5500 -1.5500 0.0000 C 0 0 0 0 0 0 -0.6900 -2.5000 0.0000 C 0 0 0 0 0 0 0.0700 -3.0900 0.0000 C 0 0 0 0 0 0 1.5800 -4.2800 0.0000 N 0 0 0 0 0 0 2.3200 -4.8700 0.0000 C 0 0 0 0 0 0 2.1800 -5.8400 0.0000 C 0 0 0 0 0 0 1.2800 -6.1900 0.0000 O 0 0 0 0 0 0 0.5400 -5.5900 0.0000 C 0 0 0 0 0 0 0.6800 -4.6300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 2 16 1 0 3 4 1 0 3 12 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (2632) ST069134 > (2632) C15H19Cl3N2O2 > (2632) 365.686248779297 > (2632) > (2632) 33 > (2632) H > (2632) 10 > (2632) MyriaScreenII > (2632) http://myriascreen.com/ > (2632) n1(c2c(C(=O)CCC2)c(c1C)CC(Cl)(Cl)Cl)N1CCOCC1 > (2632) 2-methyl-1-morpholin-4-yl-3-(2,2,2-trichloroethyl)-5,6,7-trihydroindol-4-one > (2632) 4 > (2632) 4 > (2632) 1 > (2632) -5.08008432388306 > (2632) 5.27476119995117 > (2632) 2 > (2632) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.0200 -0.1800 0.0000 C 0 0 0 0 0 0 -0.1600 0.3300 0.0000 C 0 0 0 0 0 0 0.7100 -0.1700 0.0000 N 0 0 0 0 0 0 1.5600 0.3400 0.0000 C 0 0 0 0 0 0 1.5500 1.3400 0.0000 C 0 0 0 0 0 0 2.4200 1.8500 0.0000 C 0 0 0 0 0 0 3.2900 1.3500 0.0000 C 0 0 0 0 0 0 3.2900 0.3400 0.0000 C 0 0 0 0 0 0 2.4400 -0.1500 0.0000 C 0 0 0 0 0 0 4.1600 1.8500 0.0000 O 0 0 0 0 0 0 5.0200 1.3600 0.0000 C 0 0 0 0 0 0 -0.1600 1.3300 0.0000 O 0 0 0 0 0 0 -1.1100 -1.1700 0.0000 C 0 0 0 0 0 0 -2.0800 -1.3700 0.0000 O 0 0 0 0 0 0 -2.6100 -0.5200 0.0000 C 0 0 0 0 0 0 -1.9300 0.2300 0.0000 C 0 0 0 0 0 0 -3.6100 -0.4100 0.0000 C 0 0 0 0 0 0 -4.0300 0.4900 0.0000 C 0 0 0 0 0 0 -5.0200 0.5700 0.0000 C 0 0 0 0 0 0 -3.4500 1.3100 0.0000 C 0 0 0 0 0 0 -0.3500 -1.8500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 16 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 13 14 1 0 13 21 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 M END > (2633) ST069138 > (2633) C17H21NO3 > (2633) 287.358673095703 > (2633) > (2633) 33 > (2633) A > (2633) 11 > (2633) MyriaScreenII > (2633) http://myriascreen.com/ > (2633) c1(C(Nc2ccc(cc2)OC)=O)c(oc(c1)CC(C)C)C > (2633) N-(4-methoxyphenyl)[2-methyl-5-(2-methylpropyl)(3-furyl)]carboxamide > (2633) 4 > (2633) 4 > (2633) 3 > (2633) -4.58483743667603 > (2633) 4.43720388412476 > (2633) 3 > (2633) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 21 0 0 0 0 0 0 0 0999 V2000 1.7300 0.7500 0.0000 C 0 0 0 0 0 0 0.8600 0.2500 0.0000 C 0 0 0 0 0 0 0.8600 -0.7500 0.0000 N 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -2.2500 0.0000 O 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 2.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 2.2500 0.0000 O 0 0 0 0 0 0 -3.4600 1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 2.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 0.8600 2.2500 0.0000 O 0 0 0 0 0 0 2.5900 2.2500 0.0000 O 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 4.3300 2.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 1 0 2 3 1 0 2 8 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 15 16 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 M END > (2634) ST069237 > (2634) C16H23NO4 > (2634) 293.362945556641 > (2634) > (2634) 33 > (2634) B > (2634) 11 > (2634) MyriaScreenII > (2634) http://myriascreen.com/ > (2634) C(C(NC(=O)CC)c1ccc(cc1)OCC)C(=O)OCC > (2634) ethyl 3-(4-ethoxyphenyl)-3-(propanoylamino)propanoate > (2634) 5 > (2634) 4 > (2634) 7 > (2634) -3.99347710609436 > (2634) 2.39910984039307 > (2634) 4 > (2634) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4400 -0.7500 0.0000 N 0 0 0 0 0 0 -0.4400 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 2.2500 0.0000 O 0 0 0 0 0 0 -0.4400 2.2500 0.0000 O 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 -2.1600 2.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 0.7500 0.0000 C 0 0 0 0 0 0 -2.1600 0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 2.2500 0.0000 Cl 0 0 0 0 0 0 1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 F 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 2.1600 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -2.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 22 2 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 15 16 1 0 15 21 2 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 M END > (2635) ST069255 > (2635) C16H13ClFNO3 > (2635) 321.735260009766 > (2635) > (2635) 33 > (2635) C > (2635) 11 > (2635) MyriaScreenII > (2635) http://myriascreen.com/ > (2635) C(NC(CC(=O)O)c1ccc(cc1)Cl)(c1cc(F)ccc1)=O > (2635) 3-(4-chlorophenyl)-3-[(3-fluorophenyl)carbonylamino]propanoic acid > (2635) 4 > (2635) 4 > (2635) 5 > (2635) -4.29282665252686 > (2635) 3.86855101585388 > (2635) 3 > (2635) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 1.4300 0.3300 0.0000 C 0 0 0 0 0 0 0.8400 -0.0200 0.0000 C 0 0 0 0 0 0 0.2500 0.3300 0.0000 C 0 0 0 0 0 0 -0.5300 -0.1200 0.0000 C 0 0 0 0 0 0 -0.5300 -1.1400 0.0000 C 0 0 0 0 0 0 -1.4100 -1.6600 0.0000 C 0 0 0 0 0 0 -2.2800 -1.1400 0.0000 C 0 0 0 0 0 0 -2.2800 -0.1200 0.0000 C 0 0 0 0 0 0 -1.4100 0.3800 0.0000 C 0 0 0 0 0 0 0.8400 -1.3500 0.0000 O 0 0 0 0 0 0 1.4300 1.6600 0.0000 O 0 0 0 0 0 0 2.2800 -0.1700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 M END > (2636) ST069356 > (2636) C9H10O3 > (2636) 166.176605224609 > (2636) > (2636) 33 > (2636) D > (2636) 11 > (2636) MyriaScreenII > (2636) http://myriascreen.com/ > (2636) C(C(Cc1ccccc1)O)(=O)O > (2636) 2-hydroxy-3-phenylpropanoic acid > (2636) 3 > (2636) 4 > (2636) 4 > (2636) -2.78962421417236 > (2636) 1.12738943099976 > (2636) 3 > (2636) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.7300 0.4100 0.0000 N 0 0 0 0 0 0 -2.7300 -0.5900 0.0000 C 0 0 0 0 0 0 -3.6800 -0.9000 0.0000 N 0 0 0 0 0 0 -4.2600 -0.0900 0.0000 C 0 0 0 0 0 0 -3.6800 0.7100 0.0000 N 0 0 0 0 0 0 -1.8600 -1.0800 0.0000 C 0 0 0 0 0 0 -0.9800 -0.5800 0.0000 C 0 0 0 0 0 0 -0.9800 0.4300 0.0000 O 0 0 0 0 0 0 -0.1100 -1.0500 0.0000 N 0 0 0 0 0 0 0.7500 -0.5300 0.0000 C 0 0 0 0 0 0 1.6300 -1.0000 0.0000 C 0 0 0 0 0 0 2.5100 -0.4600 0.0000 C 0 0 0 0 0 0 3.4000 -0.9300 0.0000 C 0 0 0 0 0 0 4.2600 -0.3500 0.0000 C 0 0 0 0 0 0 4.2600 0.5400 0.0000 C 0 0 0 0 0 0 3.3200 1.0800 0.0000 C 0 0 0 0 0 0 2.5100 0.5100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (2637) ST069485 > (2637) C12H14N4O > (2637) 230.269515991211 > (2637) > (2637) 33 > (2637) E > (2637) 11 > (2637) MyriaScreenII > (2637) http://myriascreen.com/ > (2637) n1c([nH]cn1)CC(=O)NCCc1ccccc1 > (2637) 2-(4H-1,2,4-triazol-3-yl)-N-(2-phenylethyl)acetamide > (2637) 5 > (2637) 4 > (2637) 4 > (2637) -3.32402992248535 > (2637) 1.42573022842407 > (2637) 1 > (2637) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.0100 0.9000 0.0000 N 0 0 0 0 0 0 -0.3400 0.9000 0.0000 N 0 0 0 0 0 0 -0.3400 -0.0600 0.0000 N 0 0 0 0 0 0 -1.1700 -0.5400 0.0000 N 0 0 0 0 0 0 -2.0100 -0.0600 0.0000 C 0 0 0 0 0 0 -2.8400 -0.5400 0.0000 C 0 0 0 0 0 0 -3.6600 -0.0600 0.0000 C 0 0 0 0 0 0 -4.5000 -0.5400 0.0000 C 0 0 0 0 0 0 -4.5000 -1.5000 0.0000 C 0 0 0 0 0 0 -3.6600 -1.9900 0.0000 C 0 0 0 0 0 0 -2.8400 -1.5000 0.0000 C 0 0 0 0 0 0 -5.3600 -2.0000 0.0000 C 0 0 0 0 0 0 0.3400 1.5800 0.0000 C 0 0 0 0 0 0 1.2700 1.3300 0.0000 C 0 0 0 0 0 0 1.5100 0.4000 0.0000 N 0 0 0 0 0 0 2.4800 0.1500 0.0000 C 0 0 0 0 0 0 3.1700 0.8500 0.0000 C 0 0 0 0 0 0 4.1300 0.5900 0.0000 C 0 0 0 0 0 0 4.3900 -0.3700 0.0000 C 0 0 0 0 0 0 3.6900 -1.0700 0.0000 C 0 0 0 0 0 0 2.7300 -0.8200 0.0000 C 0 0 0 0 0 0 5.3600 -0.6300 0.0000 F 0 0 0 0 0 0 2.9100 1.8000 0.0000 F 0 0 0 0 0 0 1.9400 2.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 13 14 1 0 14 15 1 0 14 24 2 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 17 23 1 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 M END > (2638) ST069491 > (2638) C16H13F2N5O > (2638) 329.309112548828 > (2638) > (2638) 33 > (2638) F > (2638) 11 > (2638) MyriaScreenII > (2638) http://myriascreen.com/ > (2638) n1n(nnc1c1ccc(cc1)C)CC(Nc1c(cc(cc1)F)F)=O > (2638) N-(2,4-difluorophenyl)-2-[5-(4-methylphenyl)(1,2,3,4-tetraazol-2-yl)]acetamide > (2638) 6 > (2638) 4 > (2638) 2 > (2638) -4.12917327880859 > (2638) 2.79416179656982 > (2638) 1 > (2638) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -3.0800 1.7200 0.0000 N 0 0 0 0 0 0 -3.9500 2.2100 0.0000 C 0 0 0 0 0 0 -4.8100 1.6800 0.0000 C 0 0 0 0 0 0 -5.6800 2.1600 0.0000 C 0 0 0 0 0 0 -6.5300 1.6300 0.0000 Cl 0 0 0 0 0 0 -5.7100 3.1500 0.0000 C 0 0 0 0 0 0 -4.8500 3.6700 0.0000 C 0 0 0 0 0 0 -3.9800 3.2000 0.0000 C 0 0 0 0 0 0 -4.7800 0.6800 0.0000 C 0 0 0 0 0 0 -3.0600 0.7200 0.0000 C 0 0 0 0 0 0 -2.1700 0.2400 0.0000 C 0 0 0 0 0 0 -1.3400 0.7700 0.0000 N 0 0 0 0 0 0 -0.4500 0.3000 0.0000 C 0 0 0 0 0 0 0.4100 0.8200 0.0000 C 0 0 0 0 0 0 1.3000 0.3400 0.0000 C 0 0 0 0 0 0 1.3300 -0.6800 0.0000 O 0 0 0 0 0 0 2.2000 -1.1900 0.0000 C 0 0 0 0 0 0 2.2000 -2.1700 0.0000 C 0 0 0 0 0 0 3.0700 -2.6700 0.0000 C 0 0 0 0 0 0 3.9300 -2.1700 0.0000 C 0 0 0 0 0 0 4.7900 -2.6700 0.0000 C 0 0 0 0 0 0 4.7900 -3.6700 0.0000 O 0 0 0 0 0 0 5.6600 -2.1700 0.0000 C 0 0 0 0 0 0 6.5300 -2.6700 0.0000 C 0 0 0 0 0 0 3.9300 -1.1900 0.0000 C 0 0 0 0 0 0 3.0700 -0.6800 0.0000 C 0 0 0 0 0 0 0.3700 1.8200 0.0000 O 0 0 0 0 0 0 -1.3500 1.7600 0.0000 C 0 0 0 0 0 0 -2.2300 2.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 29 1 0 2 3 1 0 2 8 2 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 28 1 0 13 14 1 0 14 15 1 0 14 27 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 26 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 25 1 0 21 22 2 0 21 23 1 0 23 24 1 0 25 26 2 0 28 29 1 0 M END > (2639) ST069501 > (2639) C23H29ClN2O3 > (2639) 416.947631835938 > (2639) > (2639) 33 > (2639) G > (2639) 11 > (2639) MyriaScreenII > (2639) http://myriascreen.com/ > (2639) N1(c2c(c(Cl)ccc2)C)CCN(CC1)CC(COc1ccc(C(=O)CC)cc1)O > (2639) 1-(4-{3-[4-(3-chloro-2-methylphenyl)piperazinyl]-2-hydroxypropoxy}phenyl)propa n-1-one > (2639) 5 > (2639) 4 > (2639) 5 > (2639) -5.33551740646362 > (2639) 4.67991256713867 > (2639) 3 > (2639) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 16 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.4400 0.0000 C 0 0 0 0 0 0 -1.2900 -0.9300 0.0000 C 0 0 0 0 0 0 -2.1600 -0.4300 0.0000 C 0 0 0 0 0 0 -1.6500 0.4500 0.0000 C 0 0 0 0 0 0 -2.6600 -1.3000 0.0000 C 0 0 0 0 0 0 -3.0200 0.0800 0.0000 O 0 0 0 0 0 0 -3.8800 -0.4200 0.0000 C 0 0 0 0 0 0 -1.3000 -1.9300 0.0000 O 0 0 0 0 0 0 -0.4300 0.5700 0.0000 C 0 0 0 0 0 0 0.4300 1.0700 0.0000 C 0 0 0 0 0 0 0.9400 0.2000 0.0000 C 0 0 0 0 0 0 -0.0700 1.9300 0.0000 C 0 0 0 0 0 0 1.2900 1.5600 0.0000 C 0 0 0 0 0 0 -0.7400 0.7500 0.0000 O 0 0 0 0 0 0 0.4400 -0.9400 0.0000 C 0 0 0 0 0 0 1.3100 -0.4400 0.0000 C 0 0 0 0 0 0 2.1800 0.0600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 15 1 0 2 3 1 0 2 8 2 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 9 10 1 0 9 14 2 0 10 11 1 0 10 12 1 0 10 13 1 0 15 16 1 0 16 17 3 0 M END > (2640) ST069503 > (2640) C14H22O3 > (2640) 238.326873779297 > (2640) > (2640) 33 > (2640) H > (2640) 11 > (2640) MyriaScreenII > (2640) http://myriascreen.com/ > (2640) C(C(C(C(C)(C)C)=O)CC#C)(C(OC)(C)C)=O > (2640) 6-methoxy-2,2,6-trimethyl-4-prop-2-ynylheptane-3,5-dione > (2640) 3 > (2640) 4 > (2640) 5 > (2640) -3.76604056358337 > (2640) 2.08892107009888 > (2640) 3 > (2640) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 O 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 O 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 O 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 21 1 0 2 3 2 0 2 20 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 19 2 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 16 18 1 0 21 22 1 0 M END > (2641) R529699 > (2641) C18H16O4 > (2641) 296.322631835938 > (2641) > (2641) 34 > (2641) A > (2641) 2 > (2641) MyriaScreenII > (2641) http://myriascreen.com/ > (2641) c1(c(cc2c(c1)c(c(Oc1ccccc1)c(o2)C)=O)O)CC > (2641) 6-ethyl-7-hydroxy-2-methyl-3-phenoxychromen-4-one > (2641) 4 > (2641) 4 > (2641) 3 > (2641) -4.29550647735596 > (2641) 3.522052526474 > (2641) 4 > (2641) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 O 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 F 0 0 0 0 0 0 1.7300 0.0000 0.0000 F 0 0 0 0 0 0 2.6000 -1.5000 0.0000 F 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 O 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 24 1 0 2 3 2 0 2 23 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 22 2 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 24 25 1 0 M END > (2642) R529834 > (2642) C18H13F3O4 > (2642) 350.294036865234 > (2642) > (2642) 34 > (2642) B > (2642) 2 > (2642) MyriaScreenII > (2642) http://myriascreen.com/ > (2642) c1(c(cc2c(c1)c(c(Oc1ccccc1)c(o2)C(F)(F)F)=O)O)CC > (2642) 6-ethyl-7-hydroxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one > (2642) 4 > (2642) 4 > (2642) 3 > (2642) -4.28598499298096 > (2642) 3.42975950241089 > (2642) 4 > (2642) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 O 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.0000 0.0000 F 0 0 0 0 0 0 1.3000 0.0000 0.0000 F 0 0 0 0 0 0 2.1700 -1.5000 0.0000 F 0 0 0 0 0 0 -0.4300 2.0000 0.0000 O 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 23 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 22 2 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 M END > (2643) R529842 > (2643) C16H9F3O4 > (2643) 322.240264892578 > (2643) > (2643) 34 > (2643) C > (2643) 2 > (2643) MyriaScreenII > (2643) http://myriascreen.com/ > (2643) c1c(cc2c(c1)c(c(Oc1ccccc1)c(o2)C(F)(F)F)=O)O > (2643) 7-hydroxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one > (2643) 4 > (2643) 4 > (2643) 2 > (2643) -3.76485204696655 > (2643) 2.34941625595093 > (2643) 4 > (2643) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -3.9000 0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 O 0 0 0 0 0 0 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 4.7600 -0.2500 0.0000 O 0 0 0 0 0 0 3.9000 -1.7500 0.0000 O 0 0 0 0 0 0 4.7600 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 O 0 0 0 0 0 0 -1.3000 2.2500 0.0000 O 0 0 0 0 0 0 -4.7600 -0.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 23 1 0 3 4 1 0 4 5 2 0 4 21 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 22 2 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 2 0 16 18 1 0 18 19 1 0 20 21 1 0 M END > (2644) R529869 > (2644) C17H12O6 > (2644) 312.278686523438 > (2644) > (2644) 34 > (2644) D > (2644) 2 > (2644) MyriaScreenII > (2644) http://myriascreen.com/ > (2644) c1c(cc2c(c1)c(c(Oc1ccc(cc1)C(=O)OC)co2)=O)O > (2644) methyl 4-(7-hydroxy-4-oxochromen-3-yloxy)benzoate > (2644) 6 > (2644) 4 > (2644) 3 > (2644) -3.87971067428589 > (2644) 2.36560964584351 > (2644) 6 > (2644) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.2600 -0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.7000 0.0000 C 0 0 0 0 0 0 1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 2.1000 -1.6900 0.0000 C 0 0 0 0 0 0 0.4200 -2.6700 0.0000 O 0 0 0 0 0 0 1.2700 -3.1600 0.0000 C 0 0 0 0 0 0 1.2700 -4.1300 0.0000 C 0 0 0 0 0 0 2.1100 -4.6200 0.0000 C 0 0 0 0 0 0 2.9500 -4.1300 0.0000 C 0 0 0 0 0 0 2.9500 -3.1600 0.0000 C 0 0 0 0 0 0 2.1100 -2.6700 0.0000 C 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 1.2200 0.0000 C 0 0 0 0 0 0 -2.1100 1.7000 0.0000 C 0 0 0 0 0 0 -1.2600 1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 1.7000 0.0000 O 0 0 0 0 0 0 -3.7900 1.7000 0.0000 O 0 0 0 0 0 0 -4.6300 1.2200 0.0000 C 0 0 0 0 0 0 -3.7900 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6300 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 14 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 23 1 0 17 18 1 0 17 21 1 0 18 19 2 0 19 20 1 0 21 22 1 0 23 24 1 0 M END > (2645) R529877 > (2645) C19H20N2O3 > (2645) 324.379486083984 > (2645) > (2645) 34 > (2645) E > (2645) 2 > (2645) MyriaScreenII > (2645) http://myriascreen.com/ > (2645) [nH]1nc(c(c1C)Oc1ccccc1)c1cc(c(cc1O)OC)CC > (2645) 4-ethyl-5-methoxy-2-(5-methyl-4-phenoxypyrazol-3-yl)phenol > (2645) 5 > (2645) 4 > (2645) 5 > (2645) -4.7232837677002 > (2645) 4.85737133026123 > (2645) 3 > (2645) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1600 0.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 O 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -1.5000 0.0000 C 0 0 0 0 0 0 4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 4.7600 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.5000 0.0000 O 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 O 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 23 1 0 2 3 2 0 2 20 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 19 2 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 16 18 1 0 20 21 1 0 21 22 1 0 23 24 1 0 M END > (2646) R529893 > (2646) C20H20O4 > (2646) 324.376403808594 > (2646) > (2646) 34 > (2646) F > (2646) 2 > (2646) MyriaScreenII > (2646) http://myriascreen.com/ > (2646) c1(c(cc2c(c1)c(c(Oc1ccccc1)c(o2)C)=O)OCC)CC > (2646) 7-ethoxy-6-ethyl-2-methyl-3-phenoxychromen-4-one > (2646) 4 > (2646) 4 > (2646) 4 > (2646) -4.86922121047974 > (2646) 4.54222965240479 > (2646) 4 > (2646) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.8400 -1.7000 0.0000 N 0 0 0 0 0 0 -1.6800 -1.2200 0.0000 N 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 -0.0100 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 O 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 2.5300 0.2400 0.0000 C 0 0 0 0 0 0 3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 3.3700 -1.2200 0.0000 C 0 0 0 0 0 0 2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 1.6800 -1.2200 0.0000 C 0 0 0 0 0 0 4.2100 -1.7000 0.0000 C 0 0 0 0 0 0 5.0600 -1.2200 0.0000 C 0 0 0 0 0 0 5.9000 -1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 0.2400 0.0000 C 0 0 0 0 0 0 -3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 -4.2100 0.2400 0.0000 C 0 0 0 0 0 0 -4.2100 1.2200 0.0000 C 0 0 0 0 0 0 -3.3700 1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 1.2200 0.0000 C 0 0 0 0 0 0 -1.6800 1.7000 0.0000 O 0 0 0 0 0 0 -5.0600 1.7000 0.0000 O 0 0 0 0 0 0 -5.9000 1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 16 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 14 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 23 1 0 20 21 2 0 21 22 1 0 23 24 1 0 M END > (2647) R530158 > (2647) C19H20N2O3 > (2647) 324.379486083984 > (2647) > (2647) 34 > (2647) G > (2647) 2 > (2647) MyriaScreenII > (2647) http://myriascreen.com/ > (2647) [nH]1nc(c(c1)Oc1ccc(cc1)CCC)c1ccc(cc1O)OC > (2647) 5-methoxy-2-[4-(4-propylphenoxy)pyrazol-3-yl]phenol > (2647) 5 > (2647) 4 > (2647) 5 > (2647) -4.6894211769104 > (2647) 4.73693084716797 > (2647) 3 > (2647) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 O 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 -1.5000 0.0000 C 0 0 0 0 0 0 4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 5.6300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 O 0 0 0 0 0 0 0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 O 0 0 0 0 0 0 -4.7600 -1.5000 0.0000 O 0 0 0 0 0 0 -4.7600 -2.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 23 1 0 3 4 1 0 4 5 2 0 4 20 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 22 2 0 8 9 1 0 8 19 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 19 20 1 0 19 21 1 0 23 24 1 0 M END > (2648) R530174 > (2648) C20H20O4 > (2648) 324.376403808594 > (2648) > (2648) 34 > (2648) H > (2648) 2 > (2648) MyriaScreenII > (2648) http://myriascreen.com/ > (2648) c1c(cc2c(c1)c(c(Oc1ccc(cc1)CCC)c(o2)C)=O)OC > (2648) 7-methoxy-2-methyl-3-(4-propylphenoxy)chromen-4-one > (2648) 4 > (2648) 4 > (2648) 3 > (2648) -4.83411693572998 > (2648) 4.4215202331543 > (2648) 4 > (2648) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 1.6900 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 0.2500 0.0000 N 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8500 -1.7000 0.0000 C 0 0 0 0 0 0 1.6900 -1.2100 0.0000 C 0 0 0 0 0 0 2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 0.8500 -2.6800 0.0000 O 0 0 0 0 0 0 1.6900 -3.1700 0.0000 C 0 0 0 0 0 0 1.6900 -4.1400 0.0000 C 0 0 0 0 0 0 2.5400 -4.6300 0.0000 C 0 0 0 0 0 0 3.3800 -4.1400 0.0000 C 0 0 0 0 0 0 3.3800 -3.1600 0.0000 C 0 0 0 0 0 0 2.5300 -2.6800 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 1.7100 0.0000 C 0 0 0 0 0 0 -0.8400 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 1.7100 0.0000 O 0 0 0 0 0 0 -3.3800 1.7100 0.0000 O 0 0 0 0 0 0 -4.2200 1.2200 0.0000 C 0 0 0 0 0 0 -5.0600 1.7100 0.0000 C 0 0 0 0 0 0 -4.2200 0.2400 0.0000 C 0 0 0 0 0 0 -3.3800 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3800 -1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 14 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 25 1 0 17 18 1 0 17 21 1 0 18 19 2 0 19 20 1 0 21 22 1 0 22 23 1 0 22 24 1 0 25 26 1 0 M END > (2649) R530395 > (2649) C21H24N2O3 > (2649) 352.433227539063 > (2649) > (2649) 34 > (2649) A > (2649) 3 > (2649) MyriaScreenII > (2649) http://myriascreen.com/ > (2649) [nH]1nc(c(c1C)Oc1ccccc1)c1cc(c(cc1O)OC(C)C)CC > (2649) 4-ethyl-5-(methylethoxy)-2-(5-methyl-4-phenoxypyrazol-3-yl)phenol > (2649) 5 > (2649) 4 > (2649) 6 > (2649) -5.1875958442688 > (2649) 5.85916137695313 > (2649) 3 > (2649) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 O 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 O 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 2.7500 0.0000 O 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 N 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 24 1 0 3 4 1 0 3 20 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 19 2 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 16 18 1 0 20 21 1 0 21 22 1 0 21 23 1 0 M END > (2650) R530565 > (2650) C19H19NO4 > (2650) 325.364196777344 > (2650) > (2650) 34 > (2650) B > (2650) 3 > (2650) MyriaScreenII > (2650) http://myriascreen.com/ > (2650) c1c(c(c2c(c1)c(c(Oc1ccccc1)c(o2)C)=O)CN(C)C)O > (2650) 8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-3-phenoxychromen-4-one > (2650) 5 > (2650) 4 > (2650) 3 > (2650) -4.2266845703125 > (2650) 2.74726581573486 > (2650) 4 > (2650) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 O 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 O 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 F 0 0 0 0 0 0 1.3000 0.7500 0.0000 F 0 0 0 0 0 0 0.4300 -0.7500 0.0000 F 0 0 0 0 0 0 -0.4300 2.7500 0.0000 O 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 N 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 27 1 0 3 4 1 0 3 23 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 22 2 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 23 24 1 0 24 25 1 0 24 26 1 0 M END > (2651) R530573 > (2651) C19H16F3NO4 > (2651) 379.335601806641 > (2651) > (2651) 34 > (2651) C > (2651) 3 > (2651) MyriaScreenII > (2651) http://myriascreen.com/ > (2651) c1c(c(c2c(c1)c(c(Oc1ccccc1)c(o2)C(F)(F)F)=O)CN(C)C)O > (2651) 8-[(dimethylamino)methyl]-7-hydroxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one > (2651) 5 > (2651) 4 > (2651) 3 > (2651) -4.21738243103027 > (2651) 2.65519237518311 > (2651) 4 > (2651) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -2.1100 -0.9700 0.0000 C 0 0 0 0 0 0 -2.1100 -1.9500 0.0000 C 0 0 0 0 0 0 -1.2700 -2.4400 0.0000 C 0 0 0 0 0 0 -0.4200 -1.9500 0.0000 N 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 1.2700 -0.9700 0.0000 C 0 0 0 0 0 0 1.2700 -1.9500 0.0000 C 0 0 0 0 0 0 2.1100 -2.4400 0.0000 C 0 0 0 0 0 0 2.9500 -1.9500 0.0000 C 0 0 0 0 0 0 2.9500 -0.9700 0.0000 C 0 0 0 0 0 0 2.1100 -0.4900 0.0000 C 0 0 0 0 0 0 3.8000 -2.4400 0.0000 N 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 0 0 0 0 1.2700 0.9700 0.0000 C 0 0 0 0 0 0 1.2700 1.9500 0.0000 C 0 0 0 0 0 0 0.4200 2.4400 0.0000 C 0 0 0 0 0 0 -0.4200 1.9500 0.0000 C 0 0 0 0 0 0 -0.4200 0.9700 0.0000 C 0 0 0 0 0 0 0.4200 3.4100 0.0000 N 0 0 0 0 0 0 -1.2700 -3.4100 0.0000 O 0 0 0 0 0 0 -2.9500 -2.4400 0.0000 C 0 0 0 0 0 0 -3.8000 -1.9500 0.0000 C 0 0 0 0 0 0 -3.8000 -0.9700 0.0000 C 0 0 0 0 0 0 -2.9500 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 21 2 0 4 5 1 0 5 6 1 0 6 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (2652) R531081 > (2652) C21H19N3O > (2652) 329.401489257813 > (2652) > (2652) 34 > (2652) D > (2652) 3 > (2652) MyriaScreenII > (2652) http://myriascreen.com/ > (2652) c12c(C(NC2C(c2ccc(cc2)N)c2ccc(cc2)N)=O)cccc1 > (2652) 3-[bis(4-aminophenyl)methyl]isoindolin-1-one > (2652) 4 > (2652) 4 > (2652) 1 > (2652) -4.68959379196167 > (2652) 4.35637378692627 > (2652) 1 > (2652) 5 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 1.0000 0.0000 C 0 0 0 0 0 0 -2.1600 2.0000 0.0000 O 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 N 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 2.1600 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 2.1600 2.5000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 2.1600 -0.5000 0.0000 Br 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1600 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 20 1 0 4 5 1 0 4 17 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 16 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (2653) R532975 > (2653) C17H12BrNO > (2653) 326.192413330078 > (2653) > (2653) 34 > (2653) E > (2653) 3 > (2653) MyriaScreenII > (2653) http://myriascreen.com/ > (2653) c1cc2c(c(c1O)/C=N\c1c(cccc1)Br)cccc2 > (2653) 1-[(1E)-2-(2-bromophenyl)-2-azavinyl]naphthalen-2-ol > (2653) 2 > (2653) 4 > (2653) 2 > (2653) -4.89729356765747 > (2653) 5.41625118255615 > (2653) 1 > (2653) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 29 0 0 0 0 0 0 0 0999 V2000 -2.9200 -0.9900 0.0000 C 0 0 0 0 0 0 -2.9200 -1.9800 0.0000 C 0 0 0 0 0 0 -2.0700 -2.4700 0.0000 C 0 0 0 0 0 0 -1.2100 -1.9800 0.0000 C 0 0 0 0 0 0 -1.2100 -0.9900 0.0000 C 0 0 0 0 0 0 -2.0700 -0.4900 0.0000 C 0 0 0 0 0 0 -0.3500 -0.4900 0.0000 C 0 0 0 0 0 0 0.5000 -0.9900 0.0000 C 0 0 0 0 0 0 0.5000 -1.9800 0.0000 C 0 0 0 0 0 0 -0.3500 -2.4700 0.0000 N 0 0 0 0 0 0 1.3600 -2.4700 0.0000 C 0 0 0 0 0 0 2.2200 -1.9800 0.0000 C 0 0 0 0 0 0 2.2200 -0.9900 0.0000 C 0 0 0 0 0 0 1.3600 -0.4900 0.0000 C 0 0 0 0 0 0 1.9400 -1.4800 0.0000 C 0 0 0 0 0 0 2.7900 -0.9900 0.0000 C 0 0 0 0 0 0 2.9200 -1.4800 0.0000 C 0 0 0 0 0 0 1.3600 -3.4600 0.0000 C 0 0 0 0 0 0 -0.3500 0.5000 0.0000 N 0 0 0 0 0 0 -1.2100 0.9900 0.0000 C 0 0 0 0 0 0 -1.2100 1.9800 0.0000 C 0 0 0 0 0 0 -0.3500 2.4700 0.0000 N 0 0 0 0 0 0 0.5000 1.9800 0.0000 C 0 0 0 0 0 0 0.5000 0.9900 0.0000 C 0 0 0 0 0 0 -0.3500 3.4600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 19 1 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 15 1 0 11 18 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 25 1 0 23 24 1 0 M END > (2654) R537136 > (2654) C22H29N3 > (2654) 335.492492675781 > (2654) > (2654) 34 > (2654) F > (2654) 3 > (2654) MyriaScreenII > (2654) http://myriascreen.com/ > (2654) c1ccc2c(c1)c(c1c(n2)C2(CCC1C2(C)C)C)N1CCN(CC1)C > (2654) 4-methyl-1-(12,15,15-trimethyl-10-azatetracyclo[10.2.1.0<2,11>.0<4,9>]pentadec a-2,4,6,8,10-pentaen-3-yl)piperazine > (2654) 3 > (2654) 4 > (2654) 0 > (2654) -5.56173229217529 > (2654) 5.91967630386353 > (2654) 0 > (2654) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -1.6900 0.0000 C 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4200 0.2500 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -1.6900 0.0000 N 0 0 0 0 0 0 1.2600 -1.6900 0.0000 C 0 0 0 0 0 0 1.2600 -2.6600 0.0000 C 0 0 0 0 0 0 2.9400 -2.6600 0.0000 C 0 0 0 0 0 0 2.9400 -1.6900 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 O 0 0 0 0 0 0 -0.4200 1.2200 0.0000 N 0 0 0 0 0 0 0.4200 1.7000 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 1.6900 0.0000 N 0 0 0 0 0 0 2.9400 1.2000 0.0000 C 0 0 0 0 0 0 2.1000 2.6600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 16 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 M END > (2655) R537152 > (2655) C17H19N3O > (2655) 281.357482910156 > (2655) > (2655) 34 > (2655) G > (2655) 3 > (2655) MyriaScreenII > (2655) http://myriascreen.com/ > (2655) c1ccc2c(c1)c(cc(n2)c1ccco1)NCCN(C)C > (2655) {2-[(2-(2-furyl)(4-quinolyl))amino]ethyl}dimethylamine > (2655) 4 > (2655) 4 > (2655) 3 > (2655) -4.42000579833984 > (2655) 3.46823191642761 > (2655) 1 > (2655) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 28 0 0 0 0 0 0 0 0999 V2000 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 N 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -2.7500 0.0000 C 0 0 0 0 0 0 2.1700 -3.2500 0.0000 C 0 0 0 0 0 0 1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 N 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 3.2500 0.0000 O 0 0 0 0 0 0 -1.3000 2.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 19 1 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 18 1 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (2656) R537187 > (2656) C21H20N2O > (2656) 316.402679443359 > (2656) > (2656) 34 > (2656) H > (2656) 3 > (2656) MyriaScreenII > (2656) http://myriascreen.com/ > (2656) c1ccc2c(c1)c(c1c(n2)c2c(CC1)cccc2)N1CCOCC1 > (2656) 4-(5,6-dihydrobenzo[c]acridin-7-yl)morpholine > (2656) 3 > (2656) 4 > (2656) 0 > (2656) -5.16470813751221 > (2656) 5.08521318435669 > (2656) 1 > (2656) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -2.9400 -0.6500 0.0000 C 0 0 0 0 0 0 -2.9400 -1.6200 0.0000 C 0 0 0 0 0 0 -2.1000 -2.1000 0.0000 C 0 0 0 0 0 0 -1.2600 -1.6200 0.0000 C 0 0 0 0 0 0 -1.2600 -0.6500 0.0000 C 0 0 0 0 0 0 -2.1000 -0.1600 0.0000 C 0 0 0 0 0 0 -0.4200 -0.1600 0.0000 C 0 0 0 0 0 0 0.4200 -0.6500 0.0000 C 0 0 0 0 0 0 0.4200 -1.6200 0.0000 C 0 0 0 0 0 0 -0.4200 -2.1000 0.0000 N 0 0 0 0 0 0 1.2600 -2.1000 0.0000 C 0 0 0 0 0 0 1.2600 -3.0800 0.0000 C 0 0 0 0 0 0 2.9400 -3.0800 0.0000 C 0 0 0 0 0 0 2.9400 -2.1000 0.0000 C 0 0 0 0 0 0 2.1000 -1.6200 0.0000 S 0 0 0 0 0 0 -0.4200 0.8100 0.0000 N 0 0 0 0 0 0 -1.2600 1.3000 0.0000 C 0 0 0 0 0 0 -1.2600 2.2700 0.0000 C 0 0 0 0 0 0 -0.4200 2.7500 0.0000 N 0 0 0 0 0 0 0.4200 2.2700 0.0000 C 0 0 0 0 0 0 0.4200 1.3000 0.0000 C 0 0 0 0 0 0 -0.4200 3.7200 0.0000 C 0 0 0 0 0 0 -1.6700 -3.0000 0.0000 Br 0 0 0 0 0 0 -0.4300 -3.7200 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 16 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 22 1 0 20 21 1 0 M END > (2657) R537233 > (2657) C18H21Br2N3S > (2657) 471.258972167969 > (2657) > (2657) 34 > (2657) A > (2657) 4 > (2657) MyriaScreenII > (2657) http://myriascreen.com/ > (2657) c1ccc2c(c1)c(cc(n2)c1cccs1)N1CCN(CC1)C.Br.Br > (2657) 2-[4-(4-methylpiperazinyl)-2-quinolyl]thiophene, bromide, bromide > (2657) 3 > (2657) 4 > (2657) 1 > (2657) -5.6594614982605 > (2657) 5.94484949111938 > (2657) 0 > (2657) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7000 0.0000 N 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 1.2600 -2.6700 0.0000 C 0 0 0 0 0 0 2.9400 -2.6700 0.0000 C 0 0 0 0 0 0 2.9400 -1.7000 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 S 0 0 0 0 0 0 -0.4200 1.2100 0.0000 N 0 0 0 0 0 0 0.4200 1.7000 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 1.7000 0.0000 N 0 0 0 0 0 0 2.9400 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 2.6700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 16 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 M END > (2658) R537268 > (2658) C17H19N3S > (2658) 297.424072265625 > (2658) > (2658) 34 > (2658) B > (2658) 4 > (2658) MyriaScreenII > (2658) http://myriascreen.com/ > (2658) c1ccc2c(c1)c(cc(n2)c1cccs1)NCCN(C)C > (2658) dimethyl{2-[(2-(2-thienyl)(4-quinolyl))amino]ethyl}amine > (2658) 3 > (2658) 4 > (2658) 3 > (2658) -4.66683197021484 > (2658) 3.9948616027832 > (2658) 0 > (2658) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -2.9400 -0.4900 0.0000 C 0 0 0 0 0 0 -2.9400 -1.4600 0.0000 C 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 C 0 0 0 0 0 0 -1.2600 -1.4600 0.0000 C 0 0 0 0 0 0 -1.2600 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1000 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 0.4200 -1.4600 0.0000 C 0 0 0 0 0 0 -0.4200 -1.9400 0.0000 N 0 0 0 0 0 0 1.2600 -1.9400 0.0000 C 0 0 0 0 0 0 1.2600 -2.9100 0.0000 C 0 0 0 0 0 0 2.9400 -2.9100 0.0000 C 0 0 0 0 0 0 2.9400 -1.9400 0.0000 C 0 0 0 0 0 0 2.1000 -1.4600 0.0000 S 0 0 0 0 0 0 -0.4200 0.9700 0.0000 N 0 0 0 0 0 0 0.4200 1.4600 0.0000 C 0 0 0 0 0 0 0.4200 2.4300 0.0000 C 0 0 0 0 0 0 -0.4200 2.9100 0.0000 C 0 0 0 0 0 0 -1.2600 2.4300 0.0000 C 0 0 0 0 0 0 -1.2600 1.4600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 16 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (2659) R537276 > (2659) C18H18N2S > (2659) 294.42041015625 > (2659) > (2659) 34 > (2659) C > (2659) 4 > (2659) MyriaScreenII > (2659) http://myriascreen.com/ > (2659) c1ccc2c(c1)c(cc(n2)c1cccs1)N1CCCCC1 > (2659) 2-(4-piperidyl-2-quinolyl)thiophene > (2659) 2 > (2659) 4 > (2659) 1 > (2659) -5.22908353805542 > (2659) 5.75257396697998 > (2659) 0 > (2659) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -2.9400 -0.4900 0.0000 C 0 0 0 0 0 0 -2.9400 -1.4600 0.0000 C 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 C 0 0 0 0 0 0 -1.2600 -1.4600 0.0000 C 0 0 0 0 0 0 -1.2600 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1000 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 0.4200 -1.4600 0.0000 C 0 0 0 0 0 0 -0.4200 -1.9400 0.0000 N 0 0 0 0 0 0 1.2600 -1.9400 0.0000 C 0 0 0 0 0 0 1.2600 -2.9100 0.0000 C 0 0 0 0 0 0 2.9400 -2.9100 0.0000 C 0 0 0 0 0 0 2.9400 -1.9400 0.0000 C 0 0 0 0 0 0 2.1000 -1.4600 0.0000 S 0 0 0 0 0 0 -0.4200 0.9700 0.0000 N 0 0 0 0 0 0 0.4200 1.4600 0.0000 C 0 0 0 0 0 0 0.4200 2.4300 0.0000 C 0 0 0 0 0 0 1.2600 2.9100 0.0000 C 0 0 0 0 0 0 2.1000 2.4300 0.0000 C 0 0 0 0 0 0 2.1000 1.4600 0.0000 C 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 16 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (2660) R537284 > (2660) C19H20N2S > (2660) 308.447265625 > (2660) > (2660) 34 > (2660) D > (2660) 4 > (2660) MyriaScreenII > (2660) http://myriascreen.com/ > (2660) c1ccc2c(c1)c(cc(n2)c1cccs1)NC1CCCCC1 > (2660) cyclohexyl(2-(2-thienyl)(4-quinolyl))amine > (2660) 2 > (2660) 4 > (2660) 2 > (2660) -5.27363634109497 > (2660) 5.94649505615234 > (2660) 0 > (2660) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 -1.9200 0.0000 C 0 0 0 0 0 0 0.0000 -2.4000 0.0000 N 0 0 0 0 0 0 0.8300 -1.9200 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.9600 0.0000 C 0 0 0 0 0 0 0.0000 2.4000 0.0000 C 0 0 0 0 0 0 -0.8300 1.9200 0.0000 C 0 0 0 0 0 0 -0.8300 0.9600 0.0000 S 0 0 0 0 0 0 1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 2.5000 -0.9600 0.0000 N 0 0 0 0 0 0 1.6600 -2.4000 0.0000 C 0 0 0 0 0 0 -1.6600 -2.4000 0.0000 C 0 0 0 0 0 0 -1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 -0.9600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 2 0 4 14 1 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 3 0 16 17 3 0 M END > (2661) R537349 > (2661) C13H11N3S > (2661) 241.316558837891 > (2661) > (2661) 34 > (2661) E > (2661) 4 > (2661) MyriaScreenII > (2661) http://myriascreen.com/ > (2661) C1(=C(NC(=C(C1c1cccs1)C#N)C)C)C#N > (2661) 2,6-dimethyl-4-(2-thienyl)-1,4-dihydropyridine-3,5-dicarbonitrile > (2661) 3 > (2661) 4 > (2661) 1 > (2661) -3.74426198005676 > (2661) 2.44908785820007 > (2661) 0 > (2661) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.0000 -3.2500 0.0000 N 0 0 0 0 0 0 0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 O 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 2.7500 0.0000 O 0 0 0 0 0 0 -0.8700 3.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 O 0 0 0 0 0 0 1.7300 0.7500 0.0000 O 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 N 0 0 0 0 0 0 1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 2 0 4 22 1 0 5 6 1 0 5 20 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 17 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 1 0 15 16 1 0 17 18 1 0 17 19 2 0 20 21 3 0 24 25 3 0 M END > (2662) R537616 > (2662) C18H17N3O4 > (2662) 339.350799560547 > (2662) > (2662) 34 > (2662) F > (2662) 4 > (2662) MyriaScreenII > (2662) http://myriascreen.com/ > (2662) C1(=C(NC(=C(C1c1c(cc(cc1OC)OC)C(O)=O)C#N)C)C)C#N > (2662) 2-(3,5-dicyano-2,6-dimethyl(4-1,4-dihydropyridyl))-3,5-dimethoxybenzoic acid > (2662) 7 > (2662) 4 > (2662) 5 > (2662) -3.94087338447571 > (2662) 2.28096890449524 > (2662) 4 > (2662) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -3.0000 0.0000 N 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 3.0000 0.0000 O 0 0 0 0 0 0 -0.4300 3.5000 0.0000 C 0 0 0 0 0 0 2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 N 0 0 0 0 0 0 2.1600 -3.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -3.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 O 0 0 0 0 0 0 -3.0300 -3.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -3.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 3 0 18 19 1 0 19 20 1 0 19 23 1 0 19 24 1 0 20 21 1 0 21 22 2 0 M END > (2663) R537632 > (2663) C20H22N2O2 > (2663) 322.406951904297 > (2663) > (2663) 34 > (2663) G > (2663) 4 > (2663) MyriaScreenII > (2663) http://myriascreen.com/ > (2663) C12=C(NC(=C(C1c1ccc(cc1)OC)C#N)C)CC(CC2=O)(C)C > (2663) 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carb onitrile > (2663) 4 > (2663) 4 > (2663) 0 > (2663) -4.68921804428101 > (2663) 4.06381320953369 > (2663) 2 > (2663) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 0.4300 -2.7500 0.0000 N 0 0 0 0 0 0 1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 3.2500 0.0000 O 0 0 0 0 0 0 2.1600 -0.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 N 0 0 0 0 0 0 2.1700 -2.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 -2.1600 -2.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 O 0 0 0 0 0 0 -3.0300 -2.7500 0.0000 C 0 0 0 0 0 0 -2.1600 -3.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 3 0 17 18 1 0 18 19 1 0 18 22 1 0 18 23 1 0 19 20 1 0 20 21 2 0 M END > (2664) R537675 > (2664) C19H20N2O2 > (2664) 308.380065917969 > (2664) > (2664) 34 > (2664) H > (2664) 4 > (2664) MyriaScreenII > (2664) http://myriascreen.com/ > (2664) C12=C(NC(=C(C1c1ccc(cc1)O)C#N)C)CC(CC2=O)(C)C > (2664) 4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carb onitrile > (2664) 4 > (2664) 4 > (2664) 1 > (2664) -4.33829545974731 > (2664) 3.57808876037598 > (2664) 2 > (2664) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 O 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 -0.8700 1.5000 0.0000 O 0 0 0 0 0 0 -4.3300 0.5000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 15 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 1 0 M END > (2665) R537721 > (2665) C11H12ClNO3 > (2665) 241.673919677734 > (2665) > (2665) 34 > (2665) A > (2665) 5 > (2665) MyriaScreenII > (2665) http://myriascreen.com/ > (2665) c1(cccc(c1)C(NCC(OCC)=O)=O)Cl > (2665) ethyl 2-[(3-chlorophenyl)carbonylamino]acetate > (2665) 4 > (2665) 4 > (2665) 5 > (2665) -3.5101957321167 > (2665) 1.95956671237946 > (2665) 3 > (2665) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 N 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 O 0 0 0 0 0 0 2.6000 -1.0000 0.0000 O 0 0 0 0 0 0 0.0000 1.5000 0.0000 O 0 0 0 0 0 0 -3.4600 0.5000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 13 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 M END > (2666) R537748 > (2666) C9H8ClNO3 > (2666) 213.620162963867 > (2666) > (2666) 34 > (2666) B > (2666) 5 > (2666) MyriaScreenII > (2666) http://myriascreen.com/ > (2666) c1(cccc(c1)C(NCC(O)=O)=O)Cl > (2666) 2-[(3-chlorophenyl)carbonylamino]acetic acid > (2666) 4 > (2666) 4 > (2666) 4 > (2666) -2.91979360580444 > (2666) 1.09819912910461 > (2666) 3 > (2666) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 1 0 0 0 0 0999 V2000 -0.4000 1.6400 0.0000 C 0 0 0 0 0 0 -0.4000 0.7000 0.0000 C 0 0 0 0 0 0 0.4000 0.2300 0.0000 N 0 0 0 0 0 0 1.2100 0.7000 0.0000 C 0 0 0 0 0 0 1.2100 1.6400 0.0000 N 0 0 0 0 0 0 2.0200 0.2300 0.0000 Br 0 0 0 0 0 0 0.4000 -0.7000 0.0000 C 0 0 2 0 0 0 0.4000 -1.3500 0.0000 H 0 0 0 0 0 0 -0.4000 -1.1700 0.0000 O 0 0 0 0 0 0 -0.4000 -2.1000 0.0000 C 0 0 1 0 0 0 -0.4000 -2.7500 0.0000 H 0 0 0 0 0 0 0.4000 -2.5700 0.0000 C 0 0 2 0 0 0 0.9700 -2.9000 0.0000 H 0 0 0 0 0 0 1.2100 -1.1700 0.0000 C 0 0 0 0 0 0 1.2100 -3.0400 0.0000 O 0 0 0 0 0 0 -1.2100 -2.5700 0.0000 C 0 0 0 0 0 0 -2.0200 -2.1000 0.0000 O 0 0 0 0 0 0 -1.2100 0.2300 0.0000 N 0 0 0 0 0 0 -2.0200 0.7000 0.0000 C 0 0 0 0 0 0 -2.0200 1.6400 0.0000 N 0 0 0 0 0 0 -1.2100 2.1000 0.0000 C 0 0 0 0 0 0 -1.2100 3.0400 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 7 3 1 0 4 5 2 0 4 6 1 0 7 8 1 6 7 9 1 0 7 14 1 0 10 9 1 0 10 11 1 6 10 12 1 0 10 16 1 0 12 13 1 1 12 14 1 0 12 15 1 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (2667) R537969 > (2667) C10H12BrN5O3 > (2667) 330.141174316406 > (2667) > (2667) 34 > (2667) C > (2667) 5 > (2667) MyriaScreenII > (2667) http://myriascreen.com/ > (2667) c12c(n(c(n2)Br)[C@@H]2O[C@@H]([C@H](C2)O)CO)ncnc1N > (2667) (3S,2R,5R)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol > (2667) 8 > (2667) 4 > (2667) 1 > (2667) -2.58385944366455 > (2667) -1.40681886672974 > (2667) 3 > (2667) 4 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -3.3300 0.9600 0.0000 C 0 0 0 0 0 0 -3.3300 0.0000 0.0000 C 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 0.0000 0.0000 C 0 0 0 0 0 0 -1.6600 0.9600 0.0000 C 0 0 0 0 0 0 -2.5000 1.4400 0.0000 C 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 S 0 0 0 0 0 0 -0.8300 -1.4400 0.0000 O 0 0 0 0 0 0 -0.8300 0.4800 0.0000 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8300 -0.4800 0.0000 O 0 0 0 0 0 0 1.6600 0.0000 0.0000 C 0 0 0 0 0 0 1.6600 0.9600 0.0000 C 0 0 0 0 0 0 0.0000 0.9600 0.0000 C 0 0 0 0 0 0 2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 2.5000 -1.4400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 2 0 M END > (2668) R537985 > (2668) C11H8O4S > (2668) 236.248123168945 > (2668) > (2668) 34 > (2668) D > (2668) 5 > (2668) MyriaScreenII > (2668) http://myriascreen.com/ > (2668) c1ccc(cc1)S(=O)(=O)c1oc(cc1)C=O > (2668) 5-(phenylsulfonyl)furan-2-carbaldehyde > (2668) 4 > (2668) 4 > (2668) 2 > (2668) -3.30375957489014 > (2668) 1.16229057312012 > (2668) 4 > (2668) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -4.0500 0.0000 0.0000 N 0 0 0 0 0 0 -4.8600 0.4700 0.0000 C 0 0 0 0 0 0 -4.8600 1.4100 0.0000 C 0 0 0 0 0 0 -3.2400 1.4100 0.0000 N 0 0 0 0 0 0 -3.2400 0.4700 0.0000 C 0 0 0 0 0 0 -2.4300 0.0000 0.0000 S 0 0 0 0 0 0 -1.6200 0.4700 0.0000 C 0 0 0 0 0 0 -0.8100 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 N 0 0 0 0 0 0 0.8100 0.0000 0.0000 C 0 0 0 0 0 0 0.8100 -0.9400 0.0000 N 0 0 0 0 0 0 2.4300 -0.9400 0.0000 C 0 0 0 0 0 0 2.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.6200 0.4600 0.0000 S 0 0 0 0 0 0 3.2400 -1.4100 0.0000 C 0 0 0 0 0 0 4.0500 -0.9400 0.0000 C 0 0 0 0 0 0 4.8600 -1.4100 0.0000 O 0 0 0 0 0 0 4.0500 0.0000 0.0000 O 0 0 0 0 0 0 -0.8100 -0.9400 0.0000 O 0 0 0 0 0 0 -4.0400 -0.9300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 19 2 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 18 2 0 M END > (2669) R538043 > (2669) C11H12N4O3S2 > (2669) 312.373443603516 > (2669) > (2669) 34 > (2669) E > (2669) 5 > (2669) MyriaScreenII > (2669) http://myriascreen.com/ > (2669) n1(ccnc1SCC(Nc1nc(cs1)CC(O)=O)=O)C > (2669) 2-{2-[2-(1-methylimidazol-2-ylthio)acetylamino]-1,3-thiazol-4-yl}acetic acid > (2669) 7 > (2669) 4 > (2669) 6 > (2669) -3.46562552452087 > (2669) 1.21992254257202 > (2669) 3 > (2669) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.4600 -0.4700 0.0000 N 0 0 0 0 0 0 -3.2800 0.0000 0.0000 C 0 0 0 0 0 0 -3.2800 0.9500 0.0000 N 0 0 0 0 0 0 -1.6400 0.9500 0.0000 N 0 0 0 0 0 0 -1.6400 0.0000 0.0000 C 0 0 0 0 0 0 -0.8200 -0.4700 0.0000 S 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8200 -0.4700 0.0000 C 0 0 0 0 0 0 1.6400 0.0000 0.0000 C 0 0 0 0 0 0 1.6400 0.9500 0.0000 C 0 0 0 0 0 0 0.8200 1.4200 0.0000 C 0 0 0 0 0 0 0.0000 0.9500 0.0000 C 0 0 0 0 0 0 0.8200 2.3700 0.0000 C 0 0 0 0 0 0 0.0000 2.8400 0.0000 N 0 0 0 0 0 0 2.4600 1.4200 0.0000 C 0 0 0 0 0 0 3.2800 0.9500 0.0000 N 0 0 0 0 0 0 0.8200 -1.4200 0.0000 S 0 0 0 0 0 0 1.6400 -1.8900 0.0000 C 0 0 0 0 0 0 1.6400 -2.8400 0.0000 N 0 0 0 0 0 0 3.2800 -2.8400 0.0000 N 0 0 0 0 0 0 3.2800 -1.8900 0.0000 C 0 0 0 0 0 0 2.4600 -1.4200 0.0000 N 0 0 0 0 0 0 2.4600 -0.4700 0.0000 C 0 0 0 0 0 0 -2.4600 -1.4200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 24 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 17 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 11 13 1 0 13 14 3 0 15 16 3 0 17 18 1 0 18 19 2 0 18 22 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 M END > (2670) R538191 > (2670) C14H10N8S2 > (2670) 354.419311523438 > (2670) > (2670) 34 > (2670) F > (2670) 5 > (2670) MyriaScreenII > (2670) http://myriascreen.com/ > (2670) n1(cnnc1Sc1c(cc(c(c1)C#N)C#N)Sc1nncn1C)C > (2670) 4,5-bis(4-methyl(1,2,4-triazol-3-yl)thio)benzene-1,2-dicarbonitrile > (2670) 8 > (2670) 4 > (2670) 4 > (2670) -3.87463188171387 > (2670) 1.05716454982758 > (2670) 0 > (2670) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.9000 0.0000 0.0000 N 0 0 0 0 0 0 -3.7300 0.4800 0.0000 C 0 0 0 0 0 0 -3.7300 1.4400 0.0000 N 0 0 0 0 0 0 -2.0700 1.4400 0.0000 N 0 0 0 0 0 0 -2.0800 0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.0000 0.0000 S 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4100 0.0000 0.0000 C 0 0 0 0 0 0 1.2400 0.4800 0.0000 C 0 0 0 0 0 0 2.0700 0.0000 0.0000 C 0 0 0 0 0 0 2.0700 -0.9600 0.0000 C 0 0 0 0 0 0 2.9000 -1.4400 0.0000 C 0 0 0 0 0 0 3.7300 -0.9600 0.0000 C 0 0 0 0 0 0 3.7300 0.0000 0.0000 C 0 0 0 0 0 0 2.9000 0.4800 0.0000 C 0 0 0 0 0 0 -2.9000 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (2671) R538396 > (2671) C12H13N3S > (2671) 231.321441650391 > (2671) > (2671) 34 > (2671) G > (2671) 5 > (2671) MyriaScreenII > (2671) http://myriascreen.com/ > (2671) n1(cnnc1SC\C=C\c1ccccc1)C > (2671) 3-((2E)-3-phenylprop-2-enylthio)-4-methyl-1,2,4-triazole > (2671) 3 > (2671) 4 > (2671) 3 > (2671) -4.18413925170898 > (2671) 3.63595604896545 > (2671) 0 > (2671) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -3.2000 0.0000 0.0000 S 0 0 0 0 0 0 -4.0000 0.4600 0.0000 C 0 0 0 0 0 0 -4.0000 1.3900 0.0000 C 0 0 0 0 0 0 -2.4000 1.3900 0.0000 C 0 0 0 0 0 0 -2.4100 0.4600 0.0000 C 0 0 0 0 0 0 -1.6100 0.0000 0.0000 C 0 0 0 0 0 0 -0.8000 0.4600 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.9300 0.0000 N 0 0 0 0 0 0 1.6000 -0.9300 0.0000 C 0 0 0 0 0 0 1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0.8000 0.4600 0.0000 S 0 0 0 0 0 0 2.4000 -1.3900 0.0000 C 0 0 0 0 0 0 3.2000 -0.9300 0.0000 C 0 0 0 0 0 0 4.0000 -1.3900 0.0000 O 0 0 0 0 0 0 3.2000 0.0000 0.0000 O 0 0 0 0 0 0 -1.6100 -0.9200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 17 2 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 14 15 1 0 14 16 2 0 M END > (2672) R538507 > (2672) C10H8N2O3S2 > (2672) 268.317199707031 > (2672) > (2672) 34 > (2672) H > (2672) 5 > (2672) MyriaScreenII > (2672) http://myriascreen.com/ > (2672) s1cccc1C(Nc1nc(cs1)CC(O)=O)=O > (2672) 2-[2-(2-thienylcarbonylamino)-1,3-thiazol-4-yl]acetic acid > (2672) 5 > (2672) 4 > (2672) 4 > (2672) -3.17926168441772 > (2672) 0.992439448833466 > (2672) 3 > (2672) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.9000 0.0000 0.0000 O 0 0 0 0 0 0 -3.7200 0.4800 0.0000 C 0 0 0 0 0 0 -3.7200 1.4400 0.0000 C 0 0 0 0 0 0 -2.0700 1.4400 0.0000 N 0 0 0 0 0 0 -2.0700 0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.0000 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4400 0.0000 C 0 0 0 0 0 0 0.4100 -0.9600 0.0000 C 0 0 0 0 0 0 0.4100 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 1.2400 -1.4400 0.0000 O 0 0 0 0 0 0 2.0700 -0.9600 0.0000 C 0 0 0 0 0 0 2.9000 -1.4400 0.0000 C 0 0 0 0 0 0 3.7200 -0.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (2673) R538531 > (2673) C11H13NO3 > (2673) 207.229156494141 > (2673) > (2673) 34 > (2673) A > (2673) 6 > (2673) MyriaScreenII > (2673) http://myriascreen.com/ > (2673) O1CCN=C1c1ccc(cc1)OCCO > (2673) 2-(4-(1,3-oxazolin-2-yl)phenoxy)ethan-1-ol > (2673) 4 > (2673) 4 > (2673) 3 > (2673) -3.21335554122925 > (2673) 1.30501317977905 > (2673) 3 > (2673) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -1.6300 -0.2300 0.0000 N 0 0 0 0 0 0 -0.8200 0.2400 0.0000 C 0 0 0 0 0 0 -0.0100 -0.2300 0.0000 S 0 0 0 0 0 0 0.8100 0.2400 0.0000 C 0 0 0 0 0 0 1.6200 -0.2300 0.0000 C 0 0 0 0 0 0 2.4400 0.2400 0.0000 O 0 0 0 0 0 0 1.6200 -1.1700 0.0000 O 0 0 0 0 0 0 -0.8200 1.1700 0.0000 N 0 0 0 0 0 0 -2.4400 1.1700 0.0000 N 0 0 0 0 0 0 -2.4400 0.2400 0.0000 C 0 0 0 0 0 0 -1.6300 -1.1600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 2 3 1 0 2 8 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 2 0 M END > (2674) R538663 > (2674) C5H7N3O2S > (2674) 173.195602416992 > (2674) > (2674) 34 > (2674) B > (2674) 6 > (2674) MyriaScreenII > (2674) http://myriascreen.com/ > (2674) n1(c(SCC(O)=O)nnc1)C > (2674) 2-(4-methyl-1,2,4-triazol-3-ylthio)acetic acid > (2674) 5 > (2674) 4 > (2674) 4 > (2674) -2.47173166275024 > (2674) -5.83237856626511E-02 > (2674) 2 > (2674) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 -4.9700 1.2000 0.0000 C 0 0 0 0 0 0 -4.9700 0.2400 0.0000 C 0 0 0 0 0 0 -4.1400 -0.2400 0.0000 N 0 0 0 0 0 0 -3.3100 0.2400 0.0000 C 0 0 0 0 0 0 -3.3100 1.2000 0.0000 N 0 0 0 0 0 0 -2.4800 -0.2400 0.0000 S 0 0 0 0 0 0 -1.6600 0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 -1.2000 0.0000 C 0 0 0 0 0 0 0.0000 -1.6700 0.0000 C 0 0 0 0 0 0 0.8300 -1.2000 0.0000 C 0 0 0 0 0 0 0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 1.6600 0.2400 0.0000 C 0 0 0 0 0 0 2.4800 -0.2400 0.0000 S 0 0 0 0 0 0 3.3100 0.2400 0.0000 C 0 0 0 0 0 0 4.1400 -0.2400 0.0000 N 0 0 0 0 0 0 4.9700 0.2400 0.0000 C 0 0 0 0 0 0 4.9700 1.2000 0.0000 C 0 0 0 0 0 0 3.3100 1.2000 0.0000 N 0 0 0 0 0 0 5.8000 1.6700 0.0000 C 0 0 0 0 0 0 6.6300 1.2000 0.0000 C 0 0 0 0 0 0 6.6300 0.2400 0.0000 C 0 0 0 0 0 0 5.8000 -0.2400 0.0000 C 0 0 0 0 0 0 -5.8000 -0.2400 0.0000 C 0 0 0 0 0 0 -6.6300 0.2400 0.0000 C 0 0 0 0 0 0 -6.6300 1.2000 0.0000 C 0 0 0 0 0 0 -5.8000 1.6700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (2675) R538841 > (2675) C21H17N5S2 > (2675) 403.531677246094 > (2675) > (2675) 34 > (2675) C > (2675) 6 > (2675) MyriaScreenII > (2675) http://myriascreen.com/ > (2675) c12c([nH]c(n2)SCc2cccc(n2)CSc2[nH]c3c(cccc3)n2)cccc1 > (2675) 2-{[6-(benzimidazol-2-ylthiomethyl)-2-pyridyl]methylthio}benzimidazole > (2675) 5 > (2675) 4 > (2675) 4 > (2675) -5.53972148895264 > (2675) 5.71309804916382 > (2675) 0 > (2675) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -4.8700 1.4100 0.0000 C 0 0 0 0 0 0 -4.8700 0.4700 0.0000 C 0 0 0 0 0 0 -4.0600 0.0000 0.0000 S 0 0 0 0 0 0 -3.2500 0.4700 0.0000 C 0 0 0 0 0 0 -3.2500 1.4100 0.0000 N 0 0 0 0 0 0 -2.4400 0.0000 0.0000 S 0 0 0 0 0 0 -1.6200 0.4700 0.0000 C 0 0 0 0 0 0 -0.8100 0.0000 0.0000 C 0 0 0 0 0 0 -0.8100 -0.9400 0.0000 C 0 0 0 0 0 0 0.0000 -1.4100 0.0000 C 0 0 0 0 0 0 0.8100 -0.9400 0.0000 C 0 0 0 0 0 0 0.8100 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 N 0 0 0 0 0 0 1.6200 0.4700 0.0000 C 0 0 0 0 0 0 2.4400 0.0000 0.0000 S 0 0 0 0 0 0 3.2500 0.4700 0.0000 C 0 0 0 0 0 0 4.0600 0.0000 0.0000 S 0 0 0 0 0 0 4.8700 0.4700 0.0000 C 0 0 0 0 0 0 4.8700 1.4100 0.0000 C 0 0 0 0 0 0 3.2500 1.4100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (2676) R538876 > (2676) C13H15N3S4 > (2676) 341.546325683594 > (2676) > (2676) 34 > (2676) D > (2676) 6 > (2676) MyriaScreenII > (2676) http://myriascreen.com/ > (2676) C1CSC(=N1)SCc1cccc(n1)CSC=1SCCN1 > (2676) 2-{[6-(1,3-thiazolin-2-ylthiomethyl)-2-pyridyl]methylthio}-1,3-thiazoline > (2676) 3 > (2676) 4 > (2676) 6 > (2676) -4.89385557174683 > (2676) 4.68064641952515 > (2676) 0 > (2676) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 O 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 O 0 0 0 0 0 0 2.1700 -1.2500 0.0000 O 0 0 0 0 0 0 -0.4300 1.2500 0.0000 O 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 16 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 15 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 M END > (2677) R539317 > (2677) C10H11NO5 > (2677) 225.201080322266 > (2677) > (2677) 34 > (2677) E > (2677) 6 > (2677) MyriaScreenII > (2677) http://myriascreen.com/ > (2677) c1ccc(c(c1OC)C(NCC(O)=O)=O)O > (2677) 2-[(2-hydroxy-6-methoxyphenyl)carbonylamino]acetic acid > (2677) 6 > (2677) 4 > (2677) 6 > (2677) -2.58772277832031 > (2677) 0.112943910062313 > (2677) 5 > (2677) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.7500 0.5500 0.0000 N 0 0 0 0 0 0 -2.7500 -0.4200 0.0000 C 0 0 0 0 0 0 -1.9000 -0.9100 0.0000 N 0 0 0 0 0 0 -1.0600 -0.4200 0.0000 C 0 0 0 0 0 0 -1.0600 0.5500 0.0000 C 0 0 0 0 0 0 -1.9000 1.0300 0.0000 C 0 0 0 0 0 0 -1.9000 2.0000 0.0000 O 0 0 0 0 0 0 0.6200 0.5500 0.0000 N 0 0 0 0 0 0 0.6200 -0.4200 0.0000 C 0 0 0 0 0 0 -0.2200 -0.9100 0.0000 N 0 0 0 0 0 0 1.4600 -0.9100 0.0000 N 0 0 0 0 0 0 1.4600 -1.8800 0.0000 C 0 0 0 0 0 0 2.2100 -2.4900 0.0000 C 0 0 0 0 0 0 3.1600 -2.2800 0.0000 C 0 0 0 0 0 0 3.5900 -1.4100 0.0000 C 0 0 0 0 0 0 3.1700 -0.5300 0.0000 C 0 0 0 0 0 0 2.2200 -0.3100 0.0000 C 0 0 0 0 0 0 1.4600 1.0300 0.0000 C 0 0 0 0 0 0 1.4600 2.0000 0.0000 C 0 0 0 0 0 0 2.3000 2.4900 0.0000 C 0 0 0 0 0 0 0.6200 2.4900 0.0000 C 0 0 0 0 0 0 -1.9000 -1.8800 0.0000 C 0 0 0 0 0 0 -3.5900 -0.9100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 18 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 17 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 19 20 1 0 19 21 2 0 M END > (2678) R539724 > (2678) C16H23N5O2 > (2678) 317.39111328125 > (2678) > (2678) 34 > (2678) F > (2678) 6 > (2678) MyriaScreenII > (2678) http://myriascreen.com/ > (2678) [nH]1c(n(c2c(c1=O)n(c(n2)N1CCCCCC1)CC(C)=C)C)=O > (2678) 8-azaperhydroepinyl-3-methyl-7-(2-methylprop-2-enyl)-1,3,7-trihydropurine-2,6- dione > (2678) 7 > (2678) 4 > (2678) 2 > (2678) -4.21127891540527 > (2678) 2.48135757446289 > (2678) 2 > (2678) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 -0.9600 0.0000 C 0 0 0 0 0 0 1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 1.2500 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.9600 0.0000 C 0 0 0 0 0 0 0.4200 1.9200 0.0000 O 0 0 0 0 0 0 2.9100 0.4800 0.0000 C 0 0 0 0 0 0 2.9100 -0.4800 0.0000 C 0 0 0 0 0 0 2.0800 -0.9600 0.0000 O 0 0 0 0 0 0 0.4200 -1.9200 0.0000 O 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 O 0 0 0 0 0 0 -2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9100 -0.9600 0.0000 C 0 0 0 0 0 0 -1.2500 0.9600 0.0000 O 0 0 0 0 0 0 -1.2500 1.9200 0.0000 C 0 0 0 0 0 0 -2.0800 2.4000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 1 0 M END > (2679) R539872 > (2679) C12H12O5 > (2679) 236.224273681641 > (2679) > (2679) 34 > (2679) G > (2679) 6 > (2679) MyriaScreenII > (2679) http://myriascreen.com/ > (2679) C1(=C(C(c2c(C1=O)cco2)=O)OCC)OCC > (2679) 5,6-diethoxybenzo[1,2-b]furan-4,7-dione > (2679) 5 > (2679) 4 > (2679) 4 > (2679) -2.97981643676758 > (2679) 0.145146459341049 > (2679) 5 > (2679) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 26 0 0 0 0 0 0 0 0999 V2000 -0.8500 0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.9900 0.0000 C 0 0 0 0 0 0 0.8500 -0.4900 0.0000 C 0 0 0 0 0 0 0.8500 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.9900 0.0000 C 0 0 0 0 0 0 0.0000 1.9700 0.0000 O 0 0 0 0 0 0 1.7100 0.9900 0.0000 C 0 0 0 0 0 0 2.5600 0.4900 0.0000 C 0 0 0 0 0 0 2.5600 -0.4900 0.0000 C 0 0 0 0 0 0 1.7100 -0.9900 0.0000 C 0 0 0 0 0 0 1.2500 0.0100 0.0000 C 0 0 0 0 0 0 0.8500 1.4800 0.0000 C 0 0 0 0 0 0 1.7100 1.9700 0.0000 N 0 0 0 0 0 0 0.8500 -1.4800 0.0000 C 0 0 0 0 0 0 1.7100 -1.9700 0.0000 N 0 0 0 0 0 0 0.0000 -1.9700 0.0000 O 0 0 0 0 0 0 -1.7100 -0.9900 0.0000 C 0 0 0 0 0 0 -2.5600 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5600 0.4900 0.0000 C 0 0 0 0 0 0 -1.7100 0.9900 0.0000 C 0 0 0 0 0 0 -1.2700 0.0600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 17 2 0 4 5 1 0 4 11 1 0 4 15 1 0 5 6 1 0 5 8 1 0 5 13 1 0 6 7 2 0 8 9 1 0 8 12 1 0 9 10 2 0 10 11 1 0 11 12 1 0 13 14 3 0 15 16 3 0 18 19 1 0 18 22 1 0 19 20 2 0 20 21 1 0 21 22 1 0 M END > (2680) R539961 > (2680) C18H14N2O2 > (2680) 290.321441650391 > (2680) > (2680) 34 > (2680) H > (2680) 6 > (2680) MyriaScreenII > (2680) http://myriascreen.com/ > (2680) C1(C2C(C(C3(C1(C1C=CC3C1)C#N)C#N)=O)C1C=CC2C1)=O > (2680) 3,10-dioxopentacyclo[10.2.1.1<5,8>.0<2,11>.0<4,9>]hexadeca-6,13-diene-2,11-dic arbonitrile > (2680) 4 > (2680) 4 > (2680) 0 > (2680) -3.64719080924988 > (2680) 1.15893936157227 > (2680) 2 > (2680) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.8000 -0.1300 0.0000 C 0 0 0 0 0 0 1.7900 -0.2400 0.0000 C 0 0 0 0 0 0 2.2900 -1.1000 0.0000 C 0 0 0 0 0 0 3.2900 -1.1000 0.0000 C 0 0 0 0 0 0 3.7900 -1.9800 0.0000 C 0 0 0 0 0 0 3.2800 -2.8500 0.0000 C 0 0 0 0 0 0 2.2800 -2.8400 0.0000 C 0 0 0 0 0 0 1.7800 -1.9800 0.0000 C 0 0 0 0 0 0 2.1900 0.6700 0.0000 N 0 0 0 0 0 0 1.4500 1.3400 0.0000 C 0 0 0 0 0 0 1.4500 2.3400 0.0000 C 0 0 0 0 0 0 0.5900 2.8500 0.0000 C 0 0 0 0 0 0 -0.2600 2.3400 0.0000 C 0 0 0 0 0 0 -0.2600 1.3400 0.0000 C 0 0 0 0 0 0 0.5900 0.8600 0.0000 N 0 0 0 0 0 0 0.1300 -0.8700 0.0000 N 0 0 0 0 0 0 -0.8400 -0.6600 0.0000 C 0 0 0 0 0 0 -1.5100 -1.4000 0.0000 C 0 0 0 0 0 0 -2.5000 -1.1900 0.0000 C 0 0 0 0 0 0 -2.8000 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7900 -0.0200 0.0000 C 0 0 0 0 0 0 -1.1500 0.3000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 16 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (2681) ST069510 > (2681) C18H19N3O > (2681) 293.368469238281 > (2681) > (2681) 34 > (2681) A > (2681) 7 > (2681) MyriaScreenII > (2681) http://myriascreen.com/ > (2681) c1(n2c(cccc2)nc1c1ccccc1)NC(=O)CCCC > (2681) N-(2-phenyl-4-hydroimidazo[1,2-a]pyridin-3-yl)pentanamide > (2681) 4 > (2681) 4 > (2681) 3 > (2681) -4.89024972915649 > (2681) 4.98144674301147 > (2681) 1 > (2681) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -0.1200 0.6200 0.0000 C 0 0 0 0 0 0 -0.4200 -0.3300 0.0000 N 0 0 0 0 0 0 -1.4300 -0.3300 0.0000 C 0 0 0 0 0 0 -1.7400 0.6200 0.0000 N 0 0 0 0 0 0 -0.9200 1.2100 0.0000 N 0 0 0 0 0 0 -2.6900 0.9200 0.0000 C 0 0 0 0 0 0 -3.4300 0.2600 0.0000 C 0 0 0 0 0 0 -4.3800 0.5600 0.0000 C 0 0 0 0 0 0 -4.5900 1.5400 0.0000 C 0 0 0 0 0 0 -3.8500 2.2200 0.0000 C 0 0 0 0 0 0 -2.9000 1.9000 0.0000 C 0 0 0 0 0 0 -2.0200 -1.1400 0.0000 C 0 0 0 0 0 0 -1.6100 -2.0500 0.0000 C 0 0 0 0 0 0 -2.2000 -2.8500 0.0000 C 0 0 0 0 0 0 -3.1900 -2.7600 0.0000 C 0 0 0 0 0 0 -3.6100 -1.8400 0.0000 C 0 0 0 0 0 0 -3.0200 -1.0400 0.0000 C 0 0 0 0 0 0 0.8400 0.9200 0.0000 C 0 0 0 0 0 0 1.0600 1.8900 0.0000 N 0 0 0 0 0 0 1.8900 2.4700 0.0000 C 0 0 0 0 0 0 2.8000 2.0400 0.0000 C 0 0 0 0 0 0 2.8800 1.0400 0.0000 N 0 0 0 0 0 0 3.7900 0.6200 0.0000 C 0 0 0 0 0 0 4.6000 1.1900 0.0000 C 0 0 0 0 0 0 4.5200 2.1900 0.0000 C 0 0 0 0 0 0 3.6100 2.6000 0.0000 C 0 0 0 0 0 0 1.5700 0.2300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 18 1 0 2 3 2 0 3 4 1 0 3 12 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 18 27 2 0 19 20 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (2682) ST069814 > (2682) C21H17N5O > (2682) 355.399078369141 > (2682) > (2682) 34 > (2682) B > (2682) 7 > (2682) MyriaScreenII > (2682) http://myriascreen.com/ > (2682) c1(nc(c2ccccc2)n(n1)c1ccccc1)C(NCc1ncccc1)=O > (2682) (1,5-diphenyl(1,2,4-triazol-3-yl))-N-(2-pyridylmethyl)carboxamide > (2682) 6 > (2682) 4 > (2682) 3 > (2682) -4.53338003158569 > (2682) 2.90365242958069 > (2682) 1 > (2682) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.1300 0.9400 0.0000 C 0 0 0 0 0 0 -0.1800 -0.0100 0.0000 N 0 0 0 0 0 0 -1.1700 -0.0100 0.0000 C 0 0 0 0 0 0 -1.4800 0.9400 0.0000 N 0 0 0 0 0 0 -0.6800 1.5300 0.0000 N 0 0 0 0 0 0 -2.4300 1.2400 0.0000 C 0 0 0 0 0 0 -3.1700 0.5800 0.0000 C 0 0 0 0 0 0 -4.1200 0.8800 0.0000 C 0 0 0 0 0 0 -4.3300 1.8600 0.0000 C 0 0 0 0 0 0 -3.5900 2.5400 0.0000 C 0 0 0 0 0 0 -2.6400 2.2200 0.0000 C 0 0 0 0 0 0 -1.7700 -0.8200 0.0000 C 0 0 0 0 0 0 -1.3600 -1.7300 0.0000 C 0 0 0 0 0 0 -1.9400 -2.5400 0.0000 C 0 0 0 0 0 0 -2.9400 -2.4400 0.0000 C 0 0 0 0 0 0 -3.3500 -1.5200 0.0000 C 0 0 0 0 0 0 -2.7600 -0.7200 0.0000 C 0 0 0 0 0 0 1.0900 1.2400 0.0000 C 0 0 0 0 0 0 1.8200 0.5600 0.0000 O 0 0 0 0 0 0 1.3100 2.2100 0.0000 N 0 0 0 0 0 0 2.1400 2.7900 0.0000 C 0 0 0 0 0 0 2.0500 3.7900 0.0000 C 0 0 0 0 0 0 2.8700 4.3500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 18 1 0 2 3 2 0 3 4 1 0 3 12 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 M END > (2683) ST069820 > (2683) C18H16N4O > (2683) 304.351409912109 > (2683) > (2683) 34 > (2683) C > (2683) 7 > (2683) MyriaScreenII > (2683) http://myriascreen.com/ > (2683) c1(nc(c2ccccc2)n(n1)c1ccccc1)C(=O)NCC=C > (2683) (1,5-diphenyl(1,2,4-triazol-3-yl))-N-prop-2-enylcarboxamide > (2683) 5 > (2683) 4 > (2683) 3 > (2683) -4.42799854278564 > (2683) 3.4311089515686 > (2683) 1 > (2683) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 0.4400 0.9500 0.0000 C 0 0 0 0 0 0 0.1400 -0.0100 0.0000 N 0 0 0 0 0 0 -0.8500 -0.0100 0.0000 C 0 0 0 0 0 0 -1.1700 0.9500 0.0000 N 0 0 0 0 0 0 -0.3500 1.5400 0.0000 N 0 0 0 0 0 0 -2.1100 1.2500 0.0000 C 0 0 0 0 0 0 -2.8500 0.5900 0.0000 C 0 0 0 0 0 0 -3.8000 0.8900 0.0000 C 0 0 0 0 0 0 -4.0100 1.8700 0.0000 C 0 0 0 0 0 0 -3.2600 2.5300 0.0000 C 0 0 0 0 0 0 -2.3100 2.2300 0.0000 C 0 0 0 0 0 0 -1.4500 -0.8100 0.0000 C 0 0 0 0 0 0 -1.0500 -1.7200 0.0000 C 0 0 0 0 0 0 -1.6200 -2.5300 0.0000 C 0 0 0 0 0 0 -2.6200 -2.4200 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 -2.4500 -0.7100 0.0000 C 0 0 0 0 0 0 1.4100 1.2500 0.0000 C 0 0 0 0 0 0 1.6400 2.2100 0.0000 N 0 0 0 0 0 0 2.4700 2.7800 0.0000 C 0 0 0 0 0 0 2.8900 3.6800 0.0000 C 0 0 0 0 0 0 3.4700 2.8400 0.0000 C 0 0 0 0 0 0 2.1400 0.5700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 18 1 0 2 3 2 0 3 4 1 0 3 12 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 18 23 2 0 19 20 1 0 20 21 1 0 20 22 1 0 21 22 1 0 M END > (2684) ST069822 > (2684) C18H16N4O > (2684) 304.351409912109 > (2684) > (2684) 34 > (2684) D > (2684) 7 > (2684) MyriaScreenII > (2684) http://myriascreen.com/ > (2684) c1(nc(c2ccccc2)n(n1)c1ccccc1)C(NC1CC1)=O > (2684) (1,5-diphenyl(1,2,4-triazol-3-yl))-N-cyclopropylcarboxamide > (2684) 5 > (2684) 4 > (2684) 2 > (2684) -4.38954782485962 > (2684) 3.43720054626465 > (2684) 1 > (2684) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.5000 0.8700 0.0000 C 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 -1.5000 -0.8700 0.0000 C 0 0 0 0 0 0 -2.5000 -0.8700 0.0000 C 0 0 0 0 0 0 -3.0000 0.0000 0.0000 N 0 0 0 0 0 0 -2.5000 0.8700 0.0000 C 0 0 0 0 0 0 -3.0000 1.7300 0.0000 C 0 0 0 0 0 0 -3.0000 -1.7300 0.0000 C 0 0 0 0 0 0 -1.0000 -1.7300 0.0000 C 0 0 0 0 0 0 0.0000 -1.7300 0.0000 O 0 0 0 0 0 0 -1.5000 -2.6000 0.0000 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 1.5000 -0.8700 0.0000 C 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 1.5000 0.8700 0.0000 C 0 0 0 0 0 0 0.5000 0.8700 0.0000 C 0 0 0 0 0 0 3.0000 0.0000 0.0000 F 0 0 0 0 0 0 -1.0000 1.7300 0.0000 C 0 0 0 0 0 0 0.0000 1.7300 0.0000 O 0 0 0 0 0 0 -1.5000 2.6000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 19 1 0 2 3 2 0 2 12 1 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 1 0 9 10 2 0 9 11 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 2 0 19 21 1 0 M END > (2685) ST069839 > (2685) C15H12FNO4 > (2685) 289.263031005859 > (2685) > (2685) 34 > (2685) E > (2685) 7 > (2685) MyriaScreenII > (2685) http://myriascreen.com/ > (2685) c1(c(c(C(=O)O)c(nc1C)C)c1ccc(F)cc1)C(=O)O > (2685) 4-(4-fluorophenyl)-2,6-dimethylpyridine-3,5-dicarboxylic acid > (2685) 5 > (2685) 4 > (2685) 4 > (2685) -4.00840663909912 > (2685) 3.69624280929565 > (2685) 4 > (2685) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -2.1700 1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4400 1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 0.4400 0.0000 0.0000 C 0 0 0 0 0 0 0.4400 -1.0000 0.0000 O 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 N 0 0 0 0 0 0 3.0300 1.5000 0.0000 C 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 3.8900 3.0000 0.0000 C 0 0 0 0 0 0 3.0300 3.5000 0.0000 C 0 0 0 0 0 0 2.1600 2.9900 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 3.0200 4.5000 0.0000 Cl 0 0 0 0 0 0 2.1700 -0.9900 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 1.3100 -2.5000 0.0000 C 0 0 0 0 0 0 2.1800 -2.9900 0.0000 C 0 0 0 0 0 0 3.0500 -2.4800 0.0000 C 0 0 0 0 0 0 3.0400 -1.4900 0.0000 C 0 0 0 0 0 0 2.1900 -3.9900 0.0000 C 0 0 0 0 0 0 1.3200 -4.5000 0.0000 C 0 0 0 0 0 0 -3.0300 2.0000 0.0000 C 0 0 0 0 0 0 -3.9000 1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 3.0000 0.0000 C 0 0 0 0 0 0 -3.2900 1.0300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 19 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 1 0 27 28 1 0 27 29 1 0 27 30 1 0 M END > (2686) ST069850 > (2686) C27H30ClNO > (2686) 419.994049072266 > (2686) > (2686) 34 > (2686) F > (2686) 7 > (2686) MyriaScreenII > (2686) http://myriascreen.com/ > (2686) c1(ccc(cc1)C(=O)CC(Nc1ccc(cc1)Cl)c1ccc(cc1)CC)C(C)(C)C > (2686) 1-[4-(tert-butyl)phenyl]-3-[(4-chlorophenyl)amino]-3-(4-ethylphenyl)propan-1-o ne > (2686) 2 > (2686) 3 > (2686) 3 > (2686) -6.67723655700684 > (2686) 8.81842994689941 > (2686) 1 > (2686) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.9800 0.0000 C 0 0 0 0 0 0 -2.6000 0.9800 0.0000 C 0 0 0 0 0 0 -1.7300 0.4700 0.0000 C 0 0 0 0 0 0 -0.8600 0.9800 0.0000 C 0 0 0 0 0 0 -0.8700 1.9800 0.0000 C 0 0 0 0 0 0 -1.7400 2.4800 0.0000 C 0 0 0 0 0 0 0.0000 2.4900 0.0000 N 0 0 0 0 0 0 0.8700 1.9900 0.0000 C 0 0 0 0 0 0 1.7300 2.5000 0.0000 C 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 O 0 0 0 0 0 0 3.4600 2.5000 0.0000 C 0 0 0 0 0 0 4.3300 2.0000 0.0000 C 0 0 0 0 0 0 5.2000 2.5100 0.0000 C 0 0 0 0 0 0 5.1900 3.5100 0.0000 C 0 0 0 0 0 0 4.3100 4.0000 0.0000 C 0 0 0 0 0 0 3.4500 3.5000 0.0000 C 0 0 0 0 0 0 -3.4700 0.4800 0.0000 C 0 0 0 0 0 0 -4.3300 0.9800 0.0000 O 0 0 0 0 0 0 -3.4700 -0.5200 0.0000 N 0 0 0 0 0 0 -4.3300 -1.0200 0.0000 C 0 0 0 0 0 0 -4.3300 -2.0100 0.0000 C 0 0 0 0 0 0 -5.2000 -2.5100 0.0000 C 0 0 0 0 0 0 -5.1900 -3.5100 0.0000 C 0 0 0 0 0 0 -4.3300 -4.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -3.4900 0.0000 C 0 0 0 0 0 0 -3.4700 -2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (2687) ST069873 > (2687) C23H22N2O2 > (2687) 358.439971923828 > (2687) > (2687) 34 > (2687) G > (2687) 7 > (2687) MyriaScreenII > (2687) http://myriascreen.com/ > (2687) c1c(C(=O)NCc2ccccc2)ccc(NCCC(=O)c2ccccc2)c1 > (2687) {4-[(3-oxo-3-phenylpropyl)amino]phenyl}-N-benzylcarboxamide > (2687) 4 > (2687) 4 > (2687) 4 > (2687) -5.09515428543091 > (2687) 4.77103662490845 > (2687) 2 > (2687) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -2.1700 2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -0.4400 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.5000 0.0000 C 0 0 0 0 0 0 0.4400 0.5000 0.0000 C 0 0 0 0 0 0 0.4400 -0.5000 0.0000 O 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 N 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 3.9000 2.5100 0.0000 C 0 0 0 0 0 0 3.8900 3.5000 0.0000 C 0 0 0 0 0 0 3.0300 4.0000 0.0000 C 0 0 0 0 0 0 2.1600 3.4900 0.0000 C 0 0 0 0 0 0 2.1700 2.5000 0.0000 C 0 0 0 0 0 0 2.1700 -0.4900 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 1.3100 -2.0000 0.0000 C 0 0 0 0 0 0 2.1800 -2.4900 0.0000 C 0 0 0 0 0 0 3.0500 -1.9800 0.0000 C 0 0 0 0 0 0 3.0400 -0.9900 0.0000 C 0 0 0 0 0 0 2.1900 -3.4900 0.0000 C 0 0 0 0 0 0 1.3200 -4.0000 0.0000 C 0 0 0 0 0 0 -3.0300 2.5000 0.0000 C 0 0 0 0 0 0 -3.9000 2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 3.5000 0.0000 C 0 0 0 0 0 0 -3.2900 1.5300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 18 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 1 0 26 27 1 0 26 28 1 0 26 29 1 0 M END > (2688) ST069875 > (2688) C27H31NO > (2688) 385.549285888672 > (2688) > (2688) 34 > (2688) H > (2688) 7 > (2688) MyriaScreenII > (2688) http://myriascreen.com/ > (2688) c1(C(C)(C)C)ccc(cc1)C(=O)CC(Nc1ccccc1)c1ccc(cc1)CC > (2688) 1-[4-(tert-butyl)phenyl]-3-(4-ethylphenyl)-3-(phenylamino)propan-1-one > (2688) 2 > (2688) 3 > (2688) 3 > (2688) -6.44003248214722 > (2688) 8.29958534240723 > (2688) 1 > (2688) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 36 0 0 0 0 0 0 0 0999 V2000 -2.1400 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2700 -0.9900 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 0.4500 -0.9800 0.0000 C 0 0 0 0 0 0 0.4500 -1.9900 0.0000 C 0 0 0 0 0 0 1.3100 -2.4900 0.0000 C 0 0 0 0 0 0 1.3100 -3.4900 0.0000 O 0 0 0 0 0 0 2.1800 -1.9900 0.0000 C 0 0 0 0 0 0 3.0500 -2.4900 0.0000 C 0 0 0 0 0 0 3.9100 -1.9900 0.0000 N 0 0 0 0 0 0 4.7800 -2.5000 0.0000 C 0 0 0 0 0 0 4.7700 -3.4900 0.0000 C 0 0 0 0 0 0 5.6300 -3.9900 0.0000 C 0 0 0 0 0 0 6.5000 -3.4900 0.0000 C 0 0 0 0 0 0 6.5000 -2.4900 0.0000 C 0 0 0 0 0 0 5.6300 -2.0000 0.0000 C 0 0 0 0 0 0 7.3700 -3.9900 0.0000 O 0 0 0 0 0 0 7.3700 -4.9900 0.0000 C 0 0 0 0 0 0 6.5000 -5.4900 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4900 0.0000 C 0 0 0 0 0 0 -1.2800 -1.9900 0.0000 C 0 0 0 0 0 0 -3.0000 -0.9900 0.0000 O 0 0 0 0 0 0 -2.1400 0.5200 0.0000 C 0 0 0 0 0 0 -3.0100 1.0100 0.0000 C 0 0 0 0 0 0 -3.0100 2.0100 0.0000 N 0 0 0 0 0 0 -3.8800 2.5100 0.0000 C 0 0 0 0 0 0 -4.7500 2.0100 0.0000 C 0 0 0 0 0 0 -5.6100 2.5100 0.0000 C 0 0 0 0 0 0 -5.6200 3.5000 0.0000 C 0 0 0 0 0 0 -4.7500 4.0100 0.0000 C 0 0 0 0 0 0 -3.8800 3.5100 0.0000 C 0 0 0 0 0 0 -6.4900 4.0000 0.0000 O 0 0 0 0 0 0 -6.5000 5.0000 0.0000 C 0 0 0 0 0 0 -7.3700 5.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 22 2 0 1 23 1 0 2 3 1 0 2 21 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 20 2 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 18 19 1 0 20 21 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 31 1 0 27 28 1 0 28 29 2 0 29 30 1 0 29 32 1 0 30 31 2 0 32 33 1 0 33 34 1 0 M END > (2689) ST069884 > (2689) C28H32N2O4 > (2689) 460.573150634766 > (2689) > (2689) 34 > (2689) A > (2689) 8 > (2689) MyriaScreenII > (2689) http://myriascreen.com/ > (2689) C(c1ccc(C(=O)CCNc2ccc(cc2)OCC)cc1)(=O)CCNc1ccc(cc1)OCC > (2689) 3-[(4-ethoxyphenyl)amino]-1-(4-{3-[(4-ethoxyphenyl)amino]propanoyl}phenyl)prop an-1-one > (2689) 6 > (2689) 4 > (2689) 8 > (2689) -5.89860439300537 > (2689) 5.77736473083496 > (2689) 4 > (2689) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 29 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7400 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0100 0.0000 C 0 0 0 0 0 0 0.0000 -0.5100 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0100 0.0000 N 0 0 0 0 0 0 0.8700 -2.0100 0.0000 C 0 0 0 0 0 0 1.7400 -2.5000 0.0000 C 0 0 0 0 0 0 1.7400 -3.5100 0.0000 C 0 0 0 0 0 0 0.8800 -4.0100 0.0000 O 0 0 0 0 0 0 2.6100 -4.0000 0.0000 C 0 0 0 0 0 0 3.4800 -3.5100 0.0000 C 0 0 0 0 0 0 4.3300 -4.0000 0.0000 C 0 0 0 0 0 0 4.3400 -5.0000 0.0000 C 0 0 0 0 0 0 3.4700 -5.5000 0.0000 C 0 0 0 0 0 0 2.6100 -5.0000 0.0000 C 0 0 0 0 0 0 5.2000 -5.4900 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 2.0000 0.0000 O 0 0 0 0 0 0 -3.4700 2.5000 0.0000 C 0 0 0 0 0 0 -3.4700 3.5000 0.0000 C 0 0 0 0 0 0 -4.3400 4.0000 0.0000 N 0 0 0 0 0 0 -4.3400 5.0000 0.0000 C 0 0 0 0 0 0 -3.4700 5.5000 0.0000 C 0 0 0 0 0 0 -5.2000 3.5000 0.0000 C 0 0 0 0 0 0 -5.2000 2.5000 0.0000 C 0 0 0 0 0 0 -3.4700 0.4900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 1 0 19 28 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 26 1 0 24 25 1 0 26 27 1 0 M END > (2690) ST069890 > (2690) C23H30N2O3 > (2690) 382.502868652344 > (2690) > (2690) 34 > (2690) B > (2690) 8 > (2690) MyriaScreenII > (2690) http://myriascreen.com/ > (2690) c1(C(OCCN(CC)CC)=O)ccc(cc1)NCCC(=O)c1ccc(cc1)C > (2690) 2-(diethylamino)ethyl 4-{[3-(4-methylphenyl)-3-oxopropyl]amino}benzoate > (2690) 5 > (2690) 4 > (2690) 8 > (2690) -5.43736696243286 > (2690) 5.28959846496582 > (2690) 3 > (2690) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -4.7600 1.9800 0.0000 C 0 0 0 0 0 0 -4.7700 0.9800 0.0000 C 0 0 0 0 0 0 -3.9000 0.4800 0.0000 C 0 0 0 0 0 0 -3.0300 0.9800 0.0000 C 0 0 0 0 0 0 -3.0400 1.9800 0.0000 C 0 0 0 0 0 0 -3.9000 2.4800 0.0000 C 0 0 0 0 0 0 -2.1700 0.4800 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5200 0.0000 O 0 0 0 0 0 0 -1.3000 -1.0100 0.0000 C 0 0 0 0 0 0 -1.3000 -2.0200 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5100 0.0000 C 0 0 0 0 0 0 0.4400 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4400 -0.5100 0.0000 C 0 0 0 0 0 0 1.3100 -2.5000 0.0000 N 0 0 0 0 0 0 2.1700 -1.9900 0.0000 C 0 0 0 0 0 0 3.0400 -2.4800 0.0000 C 0 0 0 0 0 0 3.9000 -1.9800 0.0000 C 0 0 0 0 0 0 4.7700 -2.4600 0.0000 O 0 0 0 0 0 0 3.8900 -0.9800 0.0000 C 0 0 0 0 0 0 4.7500 -0.4700 0.0000 C 0 0 0 0 0 0 4.7400 0.5300 0.0000 C 0 0 0 0 0 0 3.8600 1.0300 0.0000 C 0 0 0 0 0 0 3.0000 0.5100 0.0000 C 0 0 0 0 0 0 3.0100 -0.4900 0.0000 C 0 0 0 0 0 0 3.8500 2.0200 0.0000 O 0 0 0 0 0 0 2.9800 2.5100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 26 27 1 0 M END > (2691) ST069894 > (2691) C23H23NO3 > (2691) 361.440551757813 > (2691) > (2691) 34 > (2691) C > (2691) 8 > (2691) MyriaScreenII > (2691) http://myriascreen.com/ > (2691) c1ccc(COc2ccc(NCCC(=O)c3ccc(cc3)OC)cc2)cc1 > (2691) 1-(4-methoxyphenyl)-3-{[4-(phenylmethoxy)phenyl]amino}propan-1-one > (2691) 4 > (2691) 4 > (2691) 4 > (2691) -5.38753604888916 > (2691) 5.57580614089966 > (2691) 3 > (2691) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -3.0100 -0.9900 0.0000 C 0 0 0 0 0 0 -2.1400 -1.5000 0.0000 C 0 0 0 0 0 0 -2.1500 -2.5000 0.0000 C 0 0 0 0 0 0 -1.2900 -2.9900 0.0000 C 0 0 0 0 0 0 -0.4200 -2.5000 0.0000 C 0 0 0 0 0 0 0.4400 -3.0000 0.0000 C 0 0 0 0 0 0 0.4400 -4.0000 0.0000 O 0 0 0 0 0 0 1.3100 -2.5000 0.0000 C 0 0 0 0 0 0 2.1700 -3.0000 0.0000 C 0 0 0 0 0 0 3.0400 -2.5000 0.0000 N 0 0 0 0 0 0 3.9000 -3.0000 0.0000 C 0 0 0 0 0 0 4.7600 -2.5000 0.0000 C 0 0 0 0 0 0 5.6300 -3.0000 0.0000 C 0 0 0 0 0 0 6.4900 -2.5000 0.0000 Cl 0 0 0 0 0 0 5.6300 -4.0000 0.0000 C 0 0 0 0 0 0 4.7600 -4.5000 0.0000 C 0 0 0 0 0 0 3.9000 -4.0000 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4900 0.0000 C 0 0 0 0 0 0 -1.2900 -1.0000 0.0000 C 0 0 0 0 0 0 -3.8700 -1.5000 0.0000 O 0 0 0 0 0 0 -3.0100 0.0100 0.0000 C 0 0 0 0 0 0 -3.8800 0.5000 0.0000 C 0 0 0 0 0 0 -3.8800 1.5000 0.0000 N 0 0 0 0 0 0 -4.7500 2.0000 0.0000 C 0 0 0 0 0 0 -4.7500 3.0000 0.0000 C 0 0 0 0 0 0 -5.6200 3.5000 0.0000 C 0 0 0 0 0 0 -5.6300 4.5000 0.0000 Cl 0 0 0 0 0 0 -6.4900 2.9900 0.0000 C 0 0 0 0 0 0 -6.4800 2.0000 0.0000 C 0 0 0 0 0 0 -5.6200 1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 2 0 1 21 1 0 2 3 2 0 2 19 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 18 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 18 19 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 30 2 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 29 30 1 0 M END > (2692) ST069896 > (2692) C24H22Cl2N2O2 > (2692) 441.356353759766 > (2692) > (2692) 34 > (2692) D > (2692) 8 > (2692) MyriaScreenII > (2692) http://myriascreen.com/ > (2692) C(c1ccc(C(=O)CCNc2cc(Cl)ccc2)cc1)(=O)CCNc1cc(Cl)ccc1 > (2692) 3-[(3-chlorophenyl)amino]-1-(4-{3-[(3-chlorophenyl)amino]propanoyl}phenyl)prop an-1-one > (2692) 4 > (2692) 3 > (2692) 6 > (2692) -5.79151201248169 > (2692) 6.20494604110718 > (2692) 2 > (2692) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 34 0 0 0 0 0 0 0 0999 V2000 -2.5900 -0.4900 0.0000 C 0 0 0 0 0 0 -1.7200 -0.9900 0.0000 C 0 0 0 0 0 0 -0.8600 -0.4900 0.0000 C 0 0 0 0 0 0 0.0100 -0.9900 0.0000 C 0 0 0 0 0 0 0.0100 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 -3.5000 0.0000 O 0 0 0 0 0 0 1.7400 -2.0000 0.0000 C 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 3.4700 -2.0000 0.0000 N 0 0 0 0 0 0 4.3300 -2.5000 0.0000 C 0 0 0 0 0 0 4.3300 -3.5000 0.0000 C 0 0 0 0 0 0 5.1900 -4.0000 0.0000 C 0 0 0 0 0 0 6.0600 -3.5000 0.0000 C 0 0 0 0 0 0 6.0500 -2.5000 0.0000 C 0 0 0 0 0 0 5.1900 -2.0000 0.0000 C 0 0 0 0 0 0 6.9200 -4.0000 0.0000 C 0 0 0 0 0 0 6.9200 -5.0000 0.0000 C 0 0 0 0 0 0 -0.8600 -2.4900 0.0000 C 0 0 0 0 0 0 -1.7300 -1.9900 0.0000 C 0 0 0 0 0 0 -3.4500 -0.9900 0.0000 O 0 0 0 0 0 0 -2.5900 0.5100 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 2.0000 0.0000 N 0 0 0 0 0 0 -4.3300 2.5000 0.0000 C 0 0 0 0 0 0 -5.2000 2.0000 0.0000 C 0 0 0 0 0 0 -6.0600 2.5000 0.0000 C 0 0 0 0 0 0 -6.0600 3.5100 0.0000 C 0 0 0 0 0 0 -5.2000 4.0100 0.0000 C 0 0 0 0 0 0 -4.3300 3.5100 0.0000 C 0 0 0 0 0 0 -6.9200 4.0000 0.0000 C 0 0 0 0 0 0 -6.9200 5.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 21 2 0 1 22 1 0 2 3 1 0 2 20 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 19 2 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 19 20 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 28 31 1 0 29 30 2 0 31 32 1 0 M END > (2693) ST069898 > (2693) C28H32N2O2 > (2693) 428.574371337891 > (2693) > (2693) 34 > (2693) E > (2693) 8 > (2693) MyriaScreenII > (2693) http://myriascreen.com/ > (2693) C(c1ccc(C(=O)CCNc2ccc(cc2)CC)cc1)(=O)CCNc1ccc(CC)cc1 > (2693) 3-[(4-ethylphenyl)amino]-1-(4-{3-[(4-ethylphenyl)amino]propanoyl}phenyl)propan -1-one > (2693) 4 > (2693) 3 > (2693) 6 > (2693) -6.19792604446411 > (2693) 7.01066732406616 > (2693) 2 > (2693) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -4.4900 2.5900 0.0000 C 0 0 0 0 0 0 -5.0000 1.7300 0.0000 C 0 0 0 0 0 0 -4.5100 0.8600 0.0000 C 0 0 0 0 0 0 -3.5100 0.8600 0.0000 C 0 0 0 0 0 0 -3.0100 1.7200 0.0000 C 0 0 0 0 0 0 -3.5000 2.5900 0.0000 C 0 0 0 0 0 0 -2.0100 1.7200 0.0000 C 0 0 0 0 0 0 -1.5000 0.8500 0.0000 C 0 0 0 0 0 0 -0.5100 0.8600 0.0000 C 0 0 0 0 0 0 -0.0100 -0.0100 0.0000 N 0 0 0 0 0 0 0.9900 -0.0100 0.0000 C 0 0 0 0 0 0 1.4900 -0.8700 0.0000 C 0 0 0 0 0 0 2.4900 -0.8700 0.0000 C 0 0 0 0 0 0 2.9900 0.0000 0.0000 C 0 0 0 0 0 0 2.4800 0.8700 0.0000 C 0 0 0 0 0 0 1.4900 0.8600 0.0000 C 0 0 0 0 0 0 3.9900 0.0000 0.0000 C 0 0 0 0 0 0 4.5000 -0.8600 0.0000 N 0 0 0 0 0 0 4.0000 -1.7300 0.0000 C 0 0 0 0 0 0 4.5000 -2.5900 0.0000 C 0 0 0 0 0 0 5.5000 -2.5900 0.0000 C 0 0 0 0 0 0 6.0000 -1.7200 0.0000 C 0 0 0 0 0 0 5.5000 -0.8500 0.0000 C 0 0 0 0 0 0 4.4900 0.8700 0.0000 O 0 0 0 0 0 0 -1.5000 2.5900 0.0000 O 0 0 0 0 0 0 -6.0000 1.7300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 26 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 25 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 17 24 2 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (2694) ST069901 > (2694) C22H26N2O2 > (2694) 350.460723876953 > (2694) > (2694) 34 > (2694) F > (2694) 8 > (2694) MyriaScreenII > (2694) http://myriascreen.com/ > (2694) c1c(ccc(C(CCNc2ccc(cc2)C(N2CCCCC2)=O)=O)c1)C > (2694) 1-(4-methylphenyl)-3-{[4-(piperidylcarbonyl)phenyl]amino}propan-1-one > (2694) 4 > (2694) 4 > (2694) 3 > (2694) -5.12104463577271 > (2694) 4.69911336898804 > (2694) 2 > (2694) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.6100 1.2300 0.0000 C 0 0 0 0 0 0 -2.6100 0.2200 0.0000 C 0 0 0 0 0 0 -1.7400 -0.2800 0.0000 C 0 0 0 0 0 0 -0.8700 0.2200 0.0000 C 0 0 0 0 0 0 -0.8700 1.2300 0.0000 C 0 0 0 0 0 0 -1.7400 1.7300 0.0000 C 0 0 0 0 0 0 -0.0100 1.7300 0.0000 N 0 0 0 0 0 0 0.8700 1.2400 0.0000 C 0 0 0 0 0 0 1.7300 1.7400 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 2.6100 0.2400 0.0000 O 0 0 0 0 0 0 3.4700 1.7400 0.0000 C 0 0 0 0 0 0 4.3500 1.2500 0.0000 C 0 0 0 0 0 0 5.2000 1.7600 0.0000 C 0 0 0 0 0 0 5.2000 2.7600 0.0000 C 0 0 0 0 0 0 4.3200 3.2500 0.0000 C 0 0 0 0 0 0 3.4600 2.7400 0.0000 C 0 0 0 0 0 0 6.0600 3.2700 0.0000 Cl 0 0 0 0 0 0 -3.4700 -0.2800 0.0000 C 0 0 0 0 0 0 -4.3400 0.2200 0.0000 O 0 0 0 0 0 0 -3.4800 -1.2800 0.0000 N 0 0 0 0 0 0 -4.3400 -1.7800 0.0000 C 0 0 0 0 0 0 -4.3400 -2.7700 0.0000 C 0 0 0 0 0 0 -5.2000 -3.2700 0.0000 C 0 0 0 0 0 0 -6.0600 -2.7700 0.0000 C 0 0 0 0 0 0 -6.0600 -1.7800 0.0000 C 0 0 0 0 0 0 -5.2000 -1.2800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 22 27 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (2695) ST069903 > (2695) C22H25ClN2O2 > (2695) 384.905487060547 > (2695) > (2695) 34 > (2695) G > (2695) 8 > (2695) MyriaScreenII > (2695) http://myriascreen.com/ > (2695) c1c(C(=O)NC2CCCCC2)ccc(NCCC(=O)c2ccc(cc2)Cl)c1 > (2695) (4-{[3-(4-chlorophenyl)-3-oxopropyl]amino}phenyl)-N-cyclohexylcarboxamide > (2695) 4 > (2695) 4 > (2695) 4 > (2695) -5.39921998977661 > (2695) 5.73214149475098 > (2695) 2 > (2695) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -4.3200 1.2400 0.0000 C 0 0 0 0 0 0 -4.3200 0.2300 0.0000 C 0 0 0 0 0 0 -3.4500 -0.2700 0.0000 C 0 0 0 0 0 0 -2.5900 0.2300 0.0000 C 0 0 0 0 0 0 -2.5900 1.2400 0.0000 C 0 0 0 0 0 0 -3.4600 1.7400 0.0000 C 0 0 0 0 0 0 -1.7300 1.7400 0.0000 N 0 0 0 0 0 0 -0.8600 1.2500 0.0000 C 0 0 0 0 0 0 0.0100 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.8800 0.2500 0.0000 O 0 0 0 0 0 0 1.7400 1.7500 0.0000 C 0 0 0 0 0 0 2.6100 1.2600 0.0000 C 0 0 0 0 0 0 3.4700 1.7600 0.0000 C 0 0 0 0 0 0 3.4600 2.7600 0.0000 C 0 0 0 0 0 0 2.5800 3.2500 0.0000 C 0 0 0 0 0 0 1.7300 2.7500 0.0000 C 0 0 0 0 0 0 4.3200 3.2700 0.0000 Cl 0 0 0 0 0 0 -3.4500 -1.2700 0.0000 C 0 0 0 0 0 0 -4.3200 -1.7700 0.0000 O 0 0 0 0 0 0 -2.5900 -1.7700 0.0000 N 0 0 0 0 0 0 -2.5900 -2.7700 0.0000 C 0 0 0 0 0 0 -1.7200 -3.2700 0.0000 C 0 0 0 0 0 0 -1.7200 -1.2700 0.0000 C 0 0 0 0 0 0 -0.8500 -1.7700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 19 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 2 0 19 21 1 0 21 22 1 0 21 24 1 0 22 23 1 0 24 25 1 0 M END > (2696) ST069915 > (2696) C20H23ClN2O2 > (2696) 358.867614746094 > (2696) > (2696) 34 > (2696) H > (2696) 8 > (2696) MyriaScreenII > (2696) http://myriascreen.com/ > (2696) c1cc(NCCC(=O)c2ccc(cc2)Cl)cc(C(=O)N(CC)CC)c1 > (2696) (3-{[3-(4-chlorophenyl)-3-oxopropyl]amino}phenyl)-N,N-diethylcarboxamide > (2696) 4 > (2696) 4 > (2696) 6 > (2696) -4.97521448135376 > (2696) 4.3585000038147 > (2696) 2 > (2696) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 29 0 0 0 0 0 0 0 0999 V2000 -1.7400 0.5000 0.0000 C 0 0 0 0 0 0 -1.7400 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.0100 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8600 -1.0000 0.0000 N 0 0 0 0 0 0 0.8600 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -3.5000 0.0000 C 0 0 0 0 0 0 0.8700 -4.0000 0.0000 O 0 0 0 0 0 0 2.6000 -4.0000 0.0000 C 0 0 0 0 0 0 2.6000 -5.0000 0.0000 C 0 0 0 0 0 0 3.4700 -5.5000 0.0000 C 0 0 0 0 0 0 4.3300 -4.9900 0.0000 C 0 0 0 0 0 0 4.3300 -3.9900 0.0000 C 0 0 0 0 0 0 3.4600 -3.5000 0.0000 C 0 0 0 0 0 0 5.2000 -5.4900 0.0000 Cl 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -2.6100 2.0000 0.0000 O 0 0 0 0 0 0 -3.4700 2.5000 0.0000 C 0 0 0 0 0 0 -3.4700 3.5000 0.0000 C 0 0 0 0 0 0 -4.3400 4.0000 0.0000 N 0 0 0 0 0 0 -4.3400 5.0000 0.0000 C 0 0 0 0 0 0 -3.4700 5.5000 0.0000 C 0 0 0 0 0 0 -5.2000 3.5000 0.0000 C 0 0 0 0 0 0 -5.2000 2.5000 0.0000 C 0 0 0 0 0 0 -3.4700 0.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 1 0 19 28 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 26 1 0 24 25 1 0 26 27 1 0 M END > (2697) ST069918 > (2697) C22H27ClN2O3 > (2697) 402.920745849609 > (2697) > (2697) 34 > (2697) A > (2697) 9 > (2697) MyriaScreenII > (2697) http://myriascreen.com/ > (2697) c1(C(OCCN(CC)CC)=O)ccc(cc1)NCCC(=O)c1ccc(cc1)Cl > (2697) 2-(diethylamino)ethyl 4-{[3-(4-chlorophenyl)-3-oxopropyl]amino}benzoate > (2697) 5 > (2697) 4 > (2697) 8 > (2697) -5.38880825042725 > (2697) 5.12317419052124 > (2697) 3 > (2697) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -4.5000 0.8600 0.0000 C 0 0 0 0 0 0 -5.0000 1.7300 0.0000 C 0 0 0 0 0 0 -4.5000 2.5900 0.0000 C 0 0 0 0 0 0 -3.5100 2.5900 0.0000 C 0 0 0 0 0 0 -3.0100 1.7200 0.0000 C 0 0 0 0 0 0 -3.5000 0.8600 0.0000 C 0 0 0 0 0 0 -2.0100 1.7200 0.0000 C 0 0 0 0 0 0 -1.5100 0.8500 0.0000 C 0 0 0 0 0 0 -0.5100 0.8600 0.0000 C 0 0 0 0 0 0 -0.0100 -0.0100 0.0000 N 0 0 0 0 0 0 0.9900 -0.0100 0.0000 C 0 0 0 0 0 0 1.4900 -0.8700 0.0000 C 0 0 0 0 0 0 2.4900 -0.8700 0.0000 C 0 0 0 0 0 0 2.9900 0.0000 0.0000 C 0 0 0 0 0 0 2.4800 0.8700 0.0000 C 0 0 0 0 0 0 1.4900 0.8600 0.0000 C 0 0 0 0 0 0 3.9900 0.0000 0.0000 C 0 0 0 0 0 0 4.5000 -0.8600 0.0000 N 0 0 0 0 0 0 4.0000 -1.7300 0.0000 C 0 0 0 0 0 0 4.5000 -2.5900 0.0000 C 0 0 0 0 0 0 5.5000 -2.5900 0.0000 C 0 0 0 0 0 0 6.0000 -1.7200 0.0000 C 0 0 0 0 0 0 5.5000 -0.8500 0.0000 C 0 0 0 0 0 0 3.0000 -1.7300 0.0000 C 0 0 0 0 0 0 4.4900 0.8700 0.0000 O 0 0 0 0 0 0 -1.5000 2.5900 0.0000 O 0 0 0 0 0 0 -5.0000 3.4500 0.0000 Cl 0 0 0 0 0 0 -6.0000 1.7200 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 28 1 0 3 4 2 0 3 27 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 26 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 17 25 2 0 18 19 1 0 18 23 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (2698) ST069923 > (2698) C22H24Cl2N2O2 > (2698) 419.350250244141 > (2698) > (2698) 34 > (2698) B > (2698) 9 > (2698) MyriaScreenII > (2698) http://myriascreen.com/ > (2698) c1cc(C(CCNc2ccc(cc2)C(N2C(CCCC2)C)=O)=O)cc(c1Cl)Cl > (2698) 1-(3,4-dichlorophenyl)-3-({4-[(2-methylpiperidyl)carbonyl]phenyl}amino)propan- 1-one > (2698) 4 > (2698) 4 > (2698) 4 > (2698) -5.65992307662964 > (2698) 5.96924495697021 > (2698) 2 > (2698) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -3.0300 1.2400 0.0000 C 0 0 0 0 0 0 -3.0300 0.2400 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2600 0.0000 C 0 0 0 0 0 0 -1.3000 0.2400 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7400 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2600 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2600 0.0000 O 0 0 0 0 0 0 0.4400 0.2400 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 N 0 0 0 0 0 0 3.0400 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 4.7600 -0.2400 0.0000 C 0 0 0 0 0 0 4.7700 -1.2400 0.0000 C 0 0 0 0 0 0 3.9000 -1.7400 0.0000 C 0 0 0 0 0 0 3.0400 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -2.7400 0.0000 F 0 0 0 0 0 0 -3.9000 1.7400 0.0000 C 0 0 0 0 0 0 -3.9000 2.7400 0.0000 C 0 0 0 0 0 0 -4.7700 2.2400 0.0000 C 0 0 0 0 0 0 -3.8900 0.7400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 19 20 1 0 19 21 1 0 19 22 1 0 M END > (2699) ST069924 > (2699) C19H22FNO > (2699) 299.388214111328 > (2699) > (2699) 34 > (2699) C > (2699) 9 > (2699) MyriaScreenII > (2699) http://myriascreen.com/ > (2699) c1(ccc(C(=O)CCNc2cccc(c2)F)cc1)C(C)(C)C > (2699) 1-[4-(tert-butyl)phenyl]-3-[(3-fluorophenyl)amino]propan-1-one > (2699) 2 > (2699) 4 > (2699) 3 > (2699) -5.10462284088135 > (2699) 5.68131637573242 > (2699) 1 > (2699) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 1.9800 -3.2700 0.0000 C 0 0 0 0 0 0 1.8000 -4.2600 0.0000 C 0 0 0 0 0 0 0.8500 -4.5800 0.0000 C 0 0 0 0 0 0 0.0900 -3.9300 0.0000 C 0 0 0 0 0 0 0.2800 -2.9500 0.0000 C 0 0 0 0 0 0 1.2300 -2.6200 0.0000 C 0 0 0 0 0 0 -0.4700 -2.2900 0.0000 C 0 0 0 0 0 0 -0.2800 -1.3100 0.0000 C 0 0 0 0 0 0 -1.0400 -0.6500 0.0000 C 0 0 0 0 0 0 -1.9800 -0.9800 0.0000 N 0 0 0 0 0 0 -0.8500 0.3300 0.0000 O 0 0 0 0 0 0 0.6600 -0.9800 0.0000 N 0 0 0 0 0 0 0.8500 0.0000 0.0000 C 0 0 0 0 0 0 0.0900 0.6500 0.0000 C 0 0 0 0 0 0 0.2800 1.6400 0.0000 C 0 0 0 0 0 0 -0.4700 2.2900 0.0000 C 0 0 0 0 0 0 -0.2800 3.2700 0.0000 C 0 0 0 0 0 0 0.6600 3.6000 0.0000 C 0 0 0 0 0 0 1.4200 2.9500 0.0000 C 0 0 0 0 0 0 1.2300 1.9600 0.0000 C 0 0 0 0 0 0 0.8500 4.5800 0.0000 F 0 0 0 0 0 0 1.8000 0.3300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 2 0 12 13 1 0 13 14 1 0 13 22 2 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 M END > (2700) ST069968 > (2700) C17H17FN2O2 > (2700) 300.332672119141 > (2700) > (2700) 34 > (2700) D > (2700) 9 > (2700) MyriaScreenII > (2700) http://myriascreen.com/ > (2700) c1cccc(c1)CC(NC(Cc1ccc(cc1)F)=O)C(N)=O > (2700) N-(1-carbamoyl-2-phenylethyl)-2-(4-fluorophenyl)acetamide > (2700) 4 > (2700) 4 > (2700) 4 > (2700) -3.85973906517029 > (2700) 2.49532294273376 > (2700) 2 > (2700) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.0500 -0.8800 0.0000 C 0 0 0 0 0 0 -2.1100 -1.1300 0.0000 C 0 0 0 0 0 0 -1.4200 -0.4400 0.0000 N 0 0 0 0 0 0 -0.4600 -0.6900 0.0000 C 0 0 0 0 0 0 0.2200 0.0100 0.0000 C 0 0 0 0 0 0 1.1700 -0.2400 0.0000 C 0 0 0 0 0 0 1.8700 0.4700 0.0000 N 0 0 0 0 0 0 2.8300 0.2100 0.0000 C 0 0 0 0 0 0 3.0900 -0.7500 0.0000 C 0 0 0 0 0 0 2.3900 -1.4500 0.0000 N 0 0 0 0 0 0 1.4400 -1.2000 0.0000 C 0 0 0 0 0 0 0.7400 -1.8900 0.0000 C 0 0 0 0 0 0 -0.2100 -1.6400 0.0000 C 0 0 0 0 0 0 4.0400 -1.0000 0.0000 C 0 0 0 0 0 0 3.5200 0.9100 0.0000 C 0 0 0 0 0 0 -1.8500 -2.0800 0.0000 O 0 0 0 0 0 0 -3.9100 -0.3900 0.0000 C 0 0 0 0 0 0 -2.5700 -0.0200 0.0000 C 0 0 0 0 0 0 -3.5400 -1.7400 0.0000 C 0 0 0 0 0 0 -4.5200 -1.7400 0.0000 C 0 0 0 0 0 0 -5.0100 -2.6000 0.0000 C 0 0 0 0 0 0 -4.5200 -3.4500 0.0000 C 0 0 0 0 0 0 -3.5400 -3.4500 0.0000 C 0 0 0 0 0 0 -3.0400 -2.5900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 2 0 6 7 1 0 6 11 1 0 7 8 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 17 18 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (2701) ST070048 > (2701) C20H19N3O > (2701) 317.390472412109 > (2701) > (2701) 34 > (2701) E > (2701) 9 > (2701) MyriaScreenII > (2701) http://myriascreen.com/ > (2701) C1(C(Nc2cc3nc(c(C)nc3cc2)C)=O)(CC1)c1ccccc1 > (2701) N-(2,3-dimethylquinoxalin-6-yl)(phenylcyclopropyl)carboxamide > (2701) 4 > (2701) 4 > (2701) 1 > (2701) -4.90514183044434 > (2701) 4.71685600280762 > (2701) 1 > (2701) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.7100 -0.9900 0.0000 C 0 0 0 0 0 0 -1.7100 -2.0100 0.0000 C 0 0 0 0 0 0 -0.8400 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8400 -3.5300 0.0000 C 0 0 0 0 0 0 -1.7100 -4.0100 0.0000 C 0 0 0 0 0 0 -2.5900 -3.5300 0.0000 C 0 0 0 0 0 0 -2.5900 -2.5000 0.0000 C 0 0 0 0 0 0 -2.5900 -0.5000 0.0000 O 0 0 0 0 0 0 -0.8400 -0.5000 0.0000 N 0 0 0 0 0 0 -0.8400 0.4800 0.0000 C 0 0 0 0 0 0 0.0300 1.0100 0.0000 C 0 0 0 0 0 0 0.9000 0.4800 0.0000 O 0 0 0 0 0 0 1.7400 0.9400 0.0000 C 0 0 0 0 0 0 2.5900 0.3900 0.0000 C 0 0 0 0 0 0 0.0300 1.9900 0.0000 O 0 0 0 0 0 0 -1.7100 1.0100 0.0000 C 0 0 0 0 0 0 -1.6700 2.0000 0.0000 C 0 0 0 0 0 0 -2.5200 2.5300 0.0000 C 0 0 0 0 0 0 -2.4800 3.5400 0.0000 C 0 0 0 0 0 0 -1.5900 4.0100 0.0000 C 0 0 0 0 0 0 -0.7800 3.4600 0.0000 C 0 0 0 0 0 0 -0.8200 2.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 9 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 9 10 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (2702) ST070071 > (2702) C18H19NO3 > (2702) 297.353790283203 > (2702) > (2702) 34 > (2702) F > (2702) 9 > (2702) MyriaScreenII > (2702) http://myriascreen.com/ > (2702) C(NC(C(=O)OCC)Cc1ccccc1)(=O)c1ccccc1 > (2702) ethyl 3-phenyl-2-(phenylcarbonylamino)propanoate > (2702) 4 > (2702) 4 > (2702) 5 > (2702) -4.59582948684692 > (2702) 4.23431873321533 > (2702) 3 > (2702) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.5400 0.9100 0.0000 C 0 0 0 0 0 0 -1.4000 0.4100 0.0000 N 0 0 0 0 0 0 -1.4000 -0.5900 0.0000 C 0 0 0 0 0 0 -0.5400 -1.0900 0.0000 C 0 0 0 0 0 0 -0.5400 -2.0900 0.0000 C 0 0 0 0 0 0 -1.4000 -2.5900 0.0000 C 0 0 0 0 0 0 -1.4000 -3.5900 0.0000 C 0 0 0 0 0 0 -2.2700 -2.0900 0.0000 C 0 0 0 0 0 0 -2.2700 -1.0900 0.0000 C 0 0 0 0 0 0 0.2700 0.3200 0.0000 S 0 0 0 0 0 0 1.0800 0.9100 0.0000 C 0 0 0 0 0 0 0.7700 1.8600 0.0000 C 0 0 0 0 0 0 1.2700 2.7300 0.0000 C 0 0 0 0 0 0 0.7700 3.5900 0.0000 O 0 0 0 0 0 0 2.2700 2.7300 0.0000 N 0 0 0 0 0 0 -0.2300 1.8600 0.0000 N 0 0 0 0 0 0 1.9500 0.4100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 16 2 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 10 11 1 0 11 12 2 0 11 17 1 0 12 13 1 0 12 16 1 0 13 14 2 0 13 15 1 0 M END > (2703) ST070088 > (2703) C11H12N4OS > (2703) 248.308639526367 > (2703) > (2703) 34 > (2703) G > (2703) 9 > (2703) MyriaScreenII > (2703) http://myriascreen.com/ > (2703) c1(nc(c(s1)N)C(N)=O)Nc1ccc(cc1)C > (2703) 5-amino-2-[(4-methylphenyl)amino]-1,3-thiazole-4-carboxamide > (2703) 5 > (2703) 4 > (2703) 1 > (2703) -2.91377902030945 > (2703) 0.613928973674774 > (2703) 1 > (2703) 5 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.4400 1.1600 0.0000 C 0 0 0 0 0 0 0.7500 2.1100 0.0000 C 0 0 0 0 0 0 1.7500 2.1100 0.0000 C 0 0 0 0 0 0 2.2500 2.9800 0.0000 C 0 0 0 0 0 0 2.0600 1.1600 0.0000 N 0 0 0 0 0 0 1.2500 0.5700 0.0000 N 0 0 0 0 0 0 0.2500 2.9800 0.0000 C 0 0 0 0 0 0 -0.7500 2.9800 0.0000 O 0 0 0 0 0 0 -1.2500 3.8400 0.0000 C 0 0 0 0 0 0 -2.2500 3.8400 0.0000 C 0 0 0 0 0 0 0.7500 3.8400 0.0000 O 0 0 0 0 0 0 -0.4200 0.6600 0.0000 N 0 0 0 0 0 0 -0.4200 -0.3400 0.0000 C 0 0 0 0 0 0 0.4400 -0.8400 0.0000 C 0 0 0 0 0 0 0.4400 -1.8400 0.0000 C 0 0 0 0 0 0 -0.4200 -2.3400 0.0000 C 0 0 0 0 0 0 -0.4200 -3.3400 0.0000 C 0 0 0 0 0 0 -1.2900 -3.8400 0.0000 C 0 0 0 0 0 0 0.4400 -3.8400 0.0000 C 0 0 0 0 0 0 -1.2900 -1.8400 0.0000 C 0 0 0 0 0 0 -1.2900 -0.8400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 5 2 0 5 6 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 1 0 12 13 1 0 13 14 2 0 13 21 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 2 0 M END > (2704) ST070132 > (2704) C16H21N3O2 > (2704) 287.361755371094 > (2704) > (2704) 34 > (2704) H > (2704) 9 > (2704) MyriaScreenII > (2704) http://myriascreen.com/ > (2704) c1(c(c(n[nH]1)C)C(=O)OCC)Nc1ccc(cc1)C(C)C > (2704) ethyl 3-methyl-5-{[4-(methylethyl)phenyl]amino}pyrazole-4-carboxylate > (2704) 5 > (2704) 4 > (2704) 3 > (2704) -4.33688974380493 > (2704) 3.98627328872681 > (2704) 2 > (2704) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.0200 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8900 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8900 -1.0000 0.0000 C 0 0 0 0 0 0 -0.0200 -0.5000 0.0000 C 0 0 0 0 0 0 0.8400 -1.0000 0.0000 C 0 0 0 0 0 0 0.8400 -2.0000 0.0000 C 0 0 0 0 0 0 -0.0200 0.5000 0.0000 N 0 0 0 0 0 0 -0.8900 1.0000 0.0000 C 0 0 0 0 0 0 -0.9900 2.0000 0.0000 C 0 0 0 0 0 0 -0.1300 2.5000 0.0000 C 0 0 0 0 0 0 -0.1300 3.5000 0.0000 O 0 0 0 0 0 0 0.7400 2.0000 0.0000 O 0 0 0 0 0 0 1.6100 2.5000 0.0000 C 0 0 0 0 0 0 2.4700 2.0000 0.0000 C 0 0 0 0 0 0 -1.9700 2.2000 0.0000 C 0 0 0 0 0 0 -2.4700 3.0700 0.0000 C 0 0 0 0 0 0 -2.4700 1.3400 0.0000 N 0 0 0 0 0 0 -1.8000 0.6000 0.0000 N 0 0 0 0 0 0 -1.7500 -2.5000 0.0000 Cl 0 0 0 0 0 0 -0.0200 -3.5000 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 20 1 0 2 3 2 0 2 19 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 2 0 8 18 1 0 9 10 1 0 9 15 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 15 17 2 0 17 18 1 0 M END > (2705) ST070135 > (2705) C13H13ClFN3O2 > (2705) 297.716339111328 > (2705) > (2705) 34 > (2705) A > (2705) 10 > (2705) MyriaScreenII > (2705) http://myriascreen.com/ > (2705) c1(c(cc(cc1)Nc1[nH]nc(c1C(=O)OCC)C)Cl)F > (2705) ethyl 5-[(3-chloro-4-fluorophenyl)amino]-3-methylpyrazole-4-carboxylate > (2705) 5 > (2705) 4 > (2705) 3 > (2705) -3.86866974830627 > (2705) 2.93675589561462 > (2705) 2 > (2705) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 0.5000 0.0000 N 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 0.8600 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -3.5000 0.0000 O 0 0 0 0 0 0 0.8600 -4.0000 0.0000 C 0 0 0 0 0 0 3.4600 -2.5000 0.0000 O 0 0 0 0 0 0 4.3300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 2.5000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 3.5000 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 21 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 21 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 17 1 0 17 18 1 0 19 20 1 0 22 23 1 0 22 27 2 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 M END > (2706) ST070155 > (2706) C22H19BrN2O3 > (2706) 439.308532714844 > (2706) > (2706) 34 > (2706) B > (2706) 10 > (2706) MyriaScreenII > (2706) http://myriascreen.com/ > (2706) c1cc2c(cc1)C(N(C(N2)c1ccc(c(c1)OC)OC)c1cccc(c1)Br)=O > (2706) 2-(3,4-dimethoxyphenyl)-3-(3-bromophenyl)-1,2,3-trihydroquinazolin-4-one > (2706) 5 > (2706) 4 > (2706) 3 > (2706) -5.15819883346558 > (2706) 4.66346788406372 > (2706) 3 > (2706) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.0000 0.0000 F 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 3.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 3.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 17 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 25 2 0 8 9 1 0 8 18 1 0 9 10 1 0 9 17 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 M END > (2707) ST070162 > (2707) C21H17FN2O > (2707) 332.377258300781 > (2707) > (2707) 34 > (2707) C > (2707) 10 > (2707) MyriaScreenII > (2707) http://myriascreen.com/ > (2707) c1cc2c(cc1)C(N(C(N2)c1cccc(c1)F)c1ccc(cc1)C)=O > (2707) 2-(3-fluorophenyl)-3-(4-methylphenyl)-1,2,3-trihydroquinazolin-4-one > (2707) 3 > (2707) 4 > (2707) 1 > (2707) -5.00396966934204 > (2707) 4.9326434135437 > (2707) 1 > (2707) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 N 0 0 0 0 0 0 2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 3.0300 -2.5000 0.0000 O 0 0 0 0 0 0 2.1700 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 O 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 7 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 7 14 1 0 8 9 2 0 8 15 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 1 0 M END > (2708) ST070238 > (2708) C14H16N2O3 > (2708) 260.292724609375 > (2708) > (2708) 34 > (2708) D > (2708) 10 > (2708) MyriaScreenII > (2708) http://myriascreen.com/ > (2708) c1(ccccc1)C1NC(NC(=C1C(OCC)=O)C)=O > (2708) ethyl 4-methyl-2-oxo-6-phenyl-1,3,6-trihydropyrimidine-5-carboxylate > (2708) 5 > (2708) 4 > (2708) 3 > (2708) -3.93672347068787 > (2708) 3.09609150886536 > (2708) 3 > (2708) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.1700 -1.7800 0.0000 C 0 0 0 0 0 0 -4.0300 -1.2800 0.0000 C 0 0 0 0 0 0 -4.0300 -0.2800 0.0000 C 0 0 0 0 0 0 -3.1700 0.2200 0.0000 C 0 0 0 0 0 0 -2.3000 -0.2800 0.0000 C 0 0 0 0 0 0 -2.3000 -1.2800 0.0000 C 0 0 0 0 0 0 -1.5600 0.3900 0.0000 S 0 0 0 0 0 0 -1.9700 1.3000 0.0000 C 0 0 0 0 0 0 -1.4700 2.1700 0.0000 C 0 0 0 0 0 0 -0.4700 2.1700 0.0000 O 0 0 0 0 0 0 0.0300 1.3000 0.0000 C 0 0 0 0 0 0 -0.4700 0.4300 0.0000 C 0 0 0 0 0 0 0.0300 -0.4300 0.0000 C 0 0 0 0 0 0 1.0300 -0.4300 0.0000 C 0 0 0 0 0 0 1.5300 0.4300 0.0000 C 0 0 0 0 0 0 1.0300 1.3000 0.0000 C 0 0 0 0 0 0 1.5300 -1.3000 0.0000 N 0 0 0 0 0 0 2.5300 -1.3000 0.0000 C 0 0 0 0 0 0 3.0300 -2.1700 0.0000 C 0 0 0 0 0 0 4.0300 -2.1700 0.0000 C 0 0 0 0 0 0 3.0300 -0.4300 0.0000 O 0 0 0 0 0 0 -2.9600 1.1900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 22 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 22 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 18 19 1 0 18 21 2 0 19 20 1 0 M END > (2709) ST070263 > (2709) C17H16N2O2S > (2709) 312.392333984375 > (2709) > (2709) 34 > (2709) E > (2709) 10 > (2709) MyriaScreenII > (2709) http://myriascreen.com/ > (2709) c1ccc2c(c1)sc(n2)COc1ccc(cc1)NC(CC)=O > (2709) N-[4-(benzothiazol-2-ylmethoxy)phenyl]propanamide > (2709) 4 > (2709) 4 > (2709) 3 > (2709) -4.70219278335571 > (2709) 4.38229131698608 > (2709) 2 > (2709) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -1.3600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3700 -1.9900 0.0000 C 0 0 0 0 0 0 -2.2300 -2.4900 0.0000 C 0 0 0 0 0 0 -0.5000 -2.5200 0.0000 N 0 0 0 0 0 0 0.3700 -2.0200 0.0000 C 0 0 0 0 0 0 0.3700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.5000 -0.4900 0.0000 C 0 0 0 0 0 0 -0.5000 0.5100 0.0000 C 0 0 0 0 0 0 0.3700 1.0100 0.0000 C 0 0 0 0 0 0 0.3700 2.0200 0.0000 C 0 0 0 0 0 0 -0.5000 2.5200 0.0000 C 0 0 0 0 0 0 -1.3700 2.0200 0.0000 C 0 0 0 0 0 0 -1.3700 1.0100 0.0000 C 0 0 0 0 0 0 1.2400 1.5200 0.0000 N 0 0 0 0 0 0 1.2400 2.5200 0.0000 O 0 0 0 0 0 0 2.1100 1.0100 0.0000 O 0 0 0 0 0 0 1.2300 -0.4900 0.0000 C 0 0 0 0 0 0 2.1100 0.0300 0.0000 N 0 0 0 0 0 0 1.2400 -1.5000 0.0000 C 0 0 0 0 0 0 2.1100 -1.0000 0.0000 C 0 0 0 0 0 0 2.9800 -1.5000 0.0000 C 0 0 0 0 0 0 0.9000 -2.3200 0.0000 S 0 0 0 0 0 0 -2.2200 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0800 -1.0000 0.0000 C 0 0 0 0 0 0 -2.2300 0.3700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 23 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 22 2 0 6 7 1 0 6 17 1 0 6 19 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 14 16 2 0 17 18 3 0 19 20 1 0 20 21 2 0 23 24 1 0 23 25 2 0 M CHG 2 14 1 15 -1 M END > (2710) ST070303 > (2710) C18H17N3O3S > (2710) 355.417388916016 > (2710) > (2710) 34 > (2710) F > (2710) 10 > (2710) MyriaScreenII > (2710) http://myriascreen.com/ > (2710) C1(=C(NC(C(C1c1ccccc1[N+]([O-])=O)(C#N)CC=C)=S)C)C(C)=O > (2710) 5-acetyl-6-methyl-4-(2-nitrophenyl)-3-prop-2-enyl-2-thioxo-1,3,4-trihydropyrid ine-3-carbonitrile > (2710) 6 > (2710) 4 > (2710) 4 > (2710) -4.26554727554321 > (2710) 2.49093580245972 > (2710) 3 > (2710) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 4.7400 -2.9400 0.0000 C 0 0 0 0 0 0 3.7400 -2.9400 0.0000 C 0 0 0 0 0 0 3.2400 -2.0800 0.0000 N 0 0 0 0 0 0 3.7400 -1.2100 0.0000 C 0 0 0 0 0 0 4.7400 -1.2100 0.0000 C 0 0 0 0 0 0 5.2400 -2.0800 0.0000 O 0 0 0 0 0 0 -0.9100 -1.5600 0.0000 C 0 0 0 0 0 0 -0.9100 -0.5600 0.0000 C 0 0 0 0 0 0 -0.0400 -0.0600 0.0000 C 0 0 0 0 0 0 0.8300 -0.5600 0.0000 C 0 0 0 0 0 0 0.8300 -1.5600 0.0000 C 0 0 0 0 0 0 -0.0400 -2.0600 0.0000 N 0 0 0 0 0 0 1.6900 -2.0600 0.0000 S 0 0 0 0 0 0 1.6900 -0.0600 0.0000 C 0 0 0 0 0 0 2.5600 0.4400 0.0000 N 0 0 0 0 0 0 -0.0400 0.9400 0.0000 C 0 0 0 0 0 0 0.8300 1.4400 0.0000 C 0 0 0 0 0 0 0.8300 2.4400 0.0000 C 0 0 0 0 0 0 -0.0400 2.9400 0.0000 C 0 0 0 0 0 0 -0.9100 2.4400 0.0000 C 0 0 0 0 0 0 -0.9100 1.4400 0.0000 C 0 0 0 0 0 0 -1.7700 -0.0600 0.0000 C 0 0 0 0 0 0 -1.7700 0.9400 0.0000 O 0 0 0 0 0 0 -2.6400 -0.5600 0.0000 N 0 0 0 0 0 0 -3.5000 -0.0600 0.0000 C 0 0 0 0 0 0 -3.5000 0.9400 0.0000 C 0 0 0 0 0 0 -4.3700 1.4400 0.0000 C 0 0 0 0 0 0 -5.2400 0.9400 0.0000 C 0 0 0 0 0 0 -5.2400 -0.0600 0.0000 C 0 0 0 0 0 0 -4.3700 -0.5600 0.0000 C 0 0 0 0 0 0 -1.7700 -2.0600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 2 0 7 12 1 0 7 31 1 0 8 9 1 0 8 22 1 0 9 10 1 0 9 16 1 0 10 11 2 0 10 14 1 0 11 12 1 0 11 13 1 0 14 15 3 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M CHG 2 3 1 13 -1 M END > (2711) ST070392 > (2711) C24H26N4O2S > (2711) 434.562194824219 > (2711) > (2711) 34 > (2711) G > (2711) 10 > (2711) MyriaScreenII > (2711) http://myriascreen.com/ > (2711) C1OCC[NH2+]C1.C=1(NC(=C(C(C1C(=O)Nc1ccccc1)c1ccccc1)C#N)[S-])C > (2711) (5-cyano-2-methyl-4-phenyl-6-sulfanyl(3-1,4-dihydropyridyl))-N-benzamide, morp holine > (2711) 6 > (2711) 4 > (2711) 1 > (2711) -4.57212114334106 > (2711) 4.80251598358154 > (2711) 2 > (2711) 4 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -1.0100 -0.4700 0.0000 C 0 0 0 0 0 0 -1.5300 0.4000 0.0000 C 0 0 0 0 0 0 -2.5100 0.1700 0.0000 C 0 0 0 0 0 0 -2.6000 -0.8200 0.0000 C 0 0 0 0 0 0 -1.6800 -1.2200 0.0000 S 0 0 0 0 0 0 -3.5000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.3200 0.7500 0.0000 C 0 0 0 0 0 0 -1.0400 1.2700 0.0000 C 0 0 0 0 0 0 -1.5500 2.1400 0.0000 N 0 0 0 0 0 0 -1.0600 3.0100 0.0000 C 0 0 0 0 0 0 -1.5700 3.8700 0.0000 C 0 0 0 0 0 0 -2.5500 2.1500 0.0000 C 0 0 0 0 0 0 -3.0700 3.0000 0.0000 C 0 0 0 0 0 0 -0.0400 1.2800 0.0000 O 0 0 0 0 0 0 -0.0100 -0.4600 0.0000 N 0 0 0 0 0 0 0.5000 -1.3100 0.0000 C 0 0 0 0 0 0 1.5000 -1.3000 0.0000 C 0 0 0 0 0 0 2.0000 -2.1600 0.0000 C 0 0 0 0 0 0 3.0000 -2.1400 0.0000 C 0 0 0 0 0 0 3.5000 -1.2700 0.0000 C 0 0 0 0 0 0 2.9700 -0.4200 0.0000 C 0 0 0 0 0 0 1.9800 -0.4300 0.0000 C 0 0 0 0 0 0 0.0200 -2.1900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 8 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 6 1 0 8 9 1 0 8 14 2 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 1 0 15 16 1 0 16 17 1 0 16 23 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (2712) ST070519 > (2712) C18H22N2O2S > (2712) 330.450958251953 > (2712) > (2712) 34 > (2712) H > (2712) 10 > (2712) MyriaScreenII > (2712) http://myriascreen.com/ > (2712) c1(c(c(C)c(s1)C)C(N(CC)CC)=O)NC(c1ccccc1)=O > (2712) [4,5-dimethyl-2-(phenylcarbonylamino)(3-thienyl)]-N,N-diethylcarboxamide > (2712) 4 > (2712) 4 > (2712) 3 > (2712) -4.79438829421997 > (2712) 4.25241804122925 > (2712) 2 > (2712) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 2.1700 2.7600 0.0000 C 0 0 0 0 0 0 3.0400 2.2600 0.0000 O 0 0 0 0 0 0 3.9100 2.7600 0.0000 C 0 0 0 0 0 0 4.7700 2.2600 0.0000 C 0 0 0 0 0 0 5.6300 2.7600 0.0000 C 0 0 0 0 0 0 5.6300 3.7600 0.0000 C 0 0 0 0 0 0 4.7600 4.2600 0.0000 C 0 0 0 0 0 0 3.9000 3.7600 0.0000 C 0 0 0 0 0 0 1.3100 2.2500 0.0000 C 0 0 0 0 0 0 0.4400 2.7500 0.0000 C 0 0 0 0 0 0 -0.4200 2.2500 0.0000 C 0 0 0 0 0 0 -0.4200 1.2400 0.0000 C 0 0 0 0 0 0 -1.2900 0.7400 0.0000 N 0 0 0 0 0 0 -2.1500 0.2500 0.0000 C 0 0 0 0 0 0 -3.0100 0.7400 0.0000 O 0 0 0 0 0 0 -2.1500 -0.7400 0.0000 C 0 0 0 0 0 0 -3.0100 -1.2400 0.0000 O 0 0 0 0 0 0 -3.0300 -2.2400 0.0000 C 0 0 0 0 0 0 -3.9000 -2.7300 0.0000 C 0 0 0 0 0 0 -3.9000 -3.7300 0.0000 C 0 0 0 0 0 0 -3.0300 -4.2400 0.0000 C 0 0 0 0 0 0 -2.1600 -3.7400 0.0000 C 0 0 0 0 0 0 -2.1600 -2.7400 0.0000 C 0 0 0 0 0 0 -1.3000 -4.2600 0.0000 C 0 0 0 0 0 0 -4.7600 -2.2300 0.0000 C 0 0 0 0 0 0 -4.7600 -1.2300 0.0000 C 0 0 0 0 0 0 -5.6300 -2.7300 0.0000 C 0 0 0 0 0 0 0.4400 0.7400 0.0000 C 0 0 0 0 0 0 1.3100 1.2400 0.0000 C 0 0 0 0 0 0 2.1700 3.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 30 2 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 2 0 9 29 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 28 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 19 25 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 25 26 1 0 25 27 1 0 28 29 2 0 M END > (2713) ST070554 > (2713) C25H31NO4 > (2713) 409.525482177734 > (2713) > (2713) 34 > (2713) A > (2713) 11 > (2713) MyriaScreenII > (2713) http://myriascreen.com/ > (2713) C(OC1CCCCC1)(c1ccc(NC(=O)COc2c(ccc(c2)C)C(C)C)cc1)=O > (2713) cyclohexyl 4-{2-[5-methyl-2-(methylethyl)phenoxy]acetylamino}benzoate > (2713) 5 > (2713) 3 > (2713) 6 > (2713) -6.09030055999756 > (2713) 7.37281036376953 > (2713) 4 > (2713) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.8600 1.2600 0.0000 C 0 0 0 0 0 0 0.0100 0.7600 0.0000 O 0 0 0 0 0 0 0.0100 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 1.7400 -0.2500 0.0000 N 0 0 0 0 0 0 2.6000 -0.7600 0.0000 C 0 0 0 0 0 0 3.4600 -0.2600 0.0000 C 0 0 0 0 0 0 3.4600 0.7300 0.0000 C 0 0 0 0 0 0 2.5900 1.2300 0.0000 O 0 0 0 0 0 0 4.3200 1.2400 0.0000 O 0 0 0 0 0 0 4.3200 -0.7600 0.0000 C 0 0 0 0 0 0 4.3200 -1.7700 0.0000 C 0 0 0 0 0 0 3.4600 -2.2600 0.0000 C 0 0 0 0 0 0 2.5900 -1.7600 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 O 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.7600 0.0000 C 0 0 0 0 0 0 -2.5900 1.2600 0.0000 C 0 0 0 0 0 0 -3.4600 0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.5900 -0.7500 0.0000 C 0 0 0 0 0 0 -4.3200 1.2500 0.0000 C 0 0 0 0 0 0 -0.8600 2.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 24 2 0 2 3 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 15 2 0 5 6 1 0 6 7 1 0 6 14 2 0 7 8 1 0 7 11 2 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 2 0 13 14 1 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 M END > (2714) ST070590 > (2714) C18H15NO5 > (2714) 325.320831298828 > (2714) > (2714) 34 > (2714) B > (2714) 11 > (2714) MyriaScreenII > (2714) http://myriascreen.com/ > (2714) C1(OC(C(Nc2c(C(=O)O)cccc2)=O)Cc2c1cc(cc2)C)=O > (2714) 2-[(7-methyl-1-oxoisochroman-3-yl)carbonylamino]benzoic acid > (2714) 6 > (2714) 4 > (2714) 3 > (2714) -4.3972487449646 > (2714) 4.11153221130371 > (2714) 5 > (2714) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.7400 1.0100 0.0000 C 0 0 0 0 0 0 -1.7400 0.0100 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0100 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 1.7300 -0.0100 0.0000 C 0 0 0 0 0 0 2.5900 -0.5100 0.0000 C 0 0 0 0 0 0 2.5800 -1.5100 0.0000 Cl 0 0 0 0 0 0 3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 3.4600 0.9900 0.0000 C 0 0 0 0 0 0 2.6000 1.4900 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.0100 0.0000 O 0 0 0 0 0 0 -2.6100 -0.5000 0.0000 N 0 0 0 0 0 0 -3.4600 0.0100 0.0000 C 0 0 0 0 0 0 -3.4600 1.0100 0.0000 C 0 0 0 0 0 0 -2.6100 1.5100 0.0000 N 0 0 0 0 0 0 -0.8700 1.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 2 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 1 0 6 7 2 0 6 12 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (2715) ST070606 > (2715) C12H14ClN3O2 > (2715) 267.714874267578 > (2715) > (2715) 34 > (2715) C > (2715) 11 > (2715) MyriaScreenII > (2715) http://myriascreen.com/ > (2715) C1(C(CC(Nc2c(Cl)cccc2)=O)NCCN1)=O > (2715) N-(2-chlorophenyl)-2-(3-oxopiperazin-2-yl)acetamide > (2715) 5 > (2715) 4 > (2715) 2 > (2715) -3.0890371799469 > (2715) 0.709437191486359 > (2715) 2 > (2715) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.2400 0.0000 C 0 0 0 0 0 0 -1.7300 0.2700 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -0.8600 1.7600 0.0000 C 0 0 0 0 0 0 -0.8600 2.7600 0.0000 O 0 0 0 0 0 0 0.0100 1.2500 0.0000 O 0 0 0 0 0 0 -2.5900 1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2400 0.0000 C 0 0 0 0 0 0 -3.4500 0.2800 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2200 0.0000 C 0 0 0 0 0 0 -4.3500 -0.2200 0.0000 C 0 0 0 0 0 0 0.0100 0.2600 0.0000 N 0 0 0 0 0 0 0.8700 -0.2400 0.0000 C 0 0 0 0 0 0 1.7400 0.2400 0.0000 C 0 0 0 0 0 0 2.6100 -0.2400 0.0000 C 0 0 0 0 0 0 2.6100 -1.2500 0.0000 C 0 0 0 0 0 0 3.4800 -1.7600 0.0000 C 0 0 0 0 0 0 4.3500 -1.2500 0.0000 O 0 0 0 0 0 0 3.4800 -2.7600 0.0000 C 0 0 0 0 0 0 1.7400 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 22 2 0 2 3 1 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 12 13 1 0 13 14 1 0 13 21 2 0 14 15 2 0 15 16 1 0 16 17 1 0 16 20 2 0 17 18 2 0 17 19 1 0 20 21 1 0 M END > (2716) ST070618 > (2716) C17H19NO4 > (2716) 301.342193603516 > (2716) > (2716) 34 > (2716) D > (2716) 11 > (2716) MyriaScreenII > (2716) http://myriascreen.com/ > (2716) C(C1C(C(=O)O)CC=C(C1)C)(Nc1ccc(C(=O)C)cc1)=O > (2716) 6-[N-(4-acetylphenyl)carbamoyl]-4-methylcyclohex-3-enecarboxylic acid > (2716) 5 > (2716) 4 > (2716) 3 > (2716) -4.17738628387451 > (2716) 3.49547982215881 > (2716) 4 > (2716) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 2.0900 0.2500 0.0000 C 0 0 0 0 0 0 1.1300 0.5500 0.0000 N 0 0 0 0 0 0 0.1800 0.8500 0.0000 C 0 0 0 0 0 0 -0.5400 0.1900 0.0000 C 0 0 0 0 0 0 -0.3300 -0.7800 0.0000 C 0 0 0 0 0 0 -1.0700 -1.4600 0.0000 C 0 0 0 0 0 0 -2.0300 -1.1400 0.0000 C 0 0 0 0 0 0 -2.2400 -0.1800 0.0000 C 0 0 0 0 0 0 -1.4900 0.5000 0.0000 C 0 0 0 0 0 0 -2.7700 -1.8200 0.0000 O 0 0 0 0 0 0 -3.7100 -1.5000 0.0000 C 0 0 0 0 0 0 -0.0100 1.8200 0.0000 O 0 0 0 0 0 0 2.9000 0.8400 0.0000 N 0 0 0 0 0 0 3.7100 0.2500 0.0000 C 0 0 0 0 0 0 3.4100 -0.7100 0.0000 N 0 0 0 0 0 0 2.3900 -0.7100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 16 2 0 2 3 1 0 3 4 1 0 3 12 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (2717) ST070641 > (2717) C10H10N4O2 > (2717) 218.21516418457 > (2717) > (2717) 34 > (2717) E > (2717) 11 > (2717) MyriaScreenII > (2717) http://myriascreen.com/ > (2717) c1(NC(c2ccc(cc2)OC)=O)[nH]cnn1 > (2717) N-(4H-1,2,4-triazol-3-yl)(4-methoxyphenyl)carboxamide > (2717) 6 > (2717) 4 > (2717) 0 > (2717) -2.83591318130493 > (2717) 0.216810509562492 > (2717) 2 > (2717) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.1100 0.2400 0.0000 C 0 0 0 0 0 0 -2.2500 0.7400 0.0000 C 0 0 0 0 0 0 -1.3700 0.2400 0.0000 O 0 0 0 0 0 0 -0.5200 -0.2500 0.0000 C 0 0 0 0 0 0 0.3500 0.2400 0.0000 C 0 0 0 0 0 0 1.2200 -0.2500 0.0000 N 0 0 0 0 0 0 2.0800 0.2400 0.0000 C 0 0 0 0 0 0 2.9500 -0.2500 0.0000 C 0 0 0 0 0 0 3.8100 0.2500 0.0000 C 0 0 0 0 0 0 3.8100 1.2500 0.0000 C 0 0 0 0 0 0 2.9500 1.7500 0.0000 C 0 0 0 0 0 0 2.0800 1.2400 0.0000 C 0 0 0 0 0 0 4.6800 -0.2400 0.0000 C 0 0 0 0 0 0 4.7000 -1.2400 0.0000 C 0 0 0 0 0 0 3.8200 -1.7500 0.0000 C 0 0 0 0 0 0 2.9500 -1.2500 0.0000 C 0 0 0 0 0 0 0.3500 1.2500 0.0000 O 0 0 0 0 0 0 -2.2500 1.7400 0.0000 O 0 0 0 0 0 0 -3.2200 -0.7500 0.0000 S 0 0 0 0 0 0 -4.2000 -0.9500 0.0000 C 0 0 0 0 0 0 -4.7000 -0.0900 0.0000 C 0 0 0 0 0 0 -4.0300 0.6500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 22 2 0 2 3 1 0 2 18 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 17 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 16 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 13 14 2 0 14 15 1 0 15 16 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (2718) ST070649 > (2718) C17H13NO3S > (2718) 311.361145019531 > (2718) > (2718) 34 > (2718) F > (2718) 11 > (2718) MyriaScreenII > (2718) http://myriascreen.com/ > (2718) c1(C(OCC(Nc2c3c(cccc3)ccc2)=O)=O)sccc1 > (2718) (N-naphthylcarbamoyl)methyl thiophene-2-carboxylate > (2718) 4 > (2718) 4 > (2718) 4 > (2718) -4.49748659133911 > (2718) 3.82715678215027 > (2718) 3 > (2718) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7600 0.0000 N 0 0 0 0 0 0 0.4500 1.2500 0.0000 C 0 0 0 0 0 0 1.3200 0.7400 0.0000 C 0 0 0 0 0 0 2.1700 1.2300 0.0000 C 0 0 0 0 0 0 3.0400 0.7300 0.0000 C 0 0 0 0 0 0 3.0400 -0.2700 0.0000 C 0 0 0 0 0 0 2.1700 -0.7700 0.0000 C 0 0 0 0 0 0 1.3200 -0.2700 0.0000 C 0 0 0 0 0 0 0.4500 2.2600 0.0000 C 0 0 0 0 0 0 -1.3100 -0.7600 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.7400 0.0000 C 0 0 0 0 0 0 -3.0400 1.2500 0.0000 O 0 0 0 0 0 0 -1.3000 1.2500 0.0000 O 0 0 0 0 0 0 -3.0400 -0.7700 0.0000 C 0 0 0 0 0 0 -3.0400 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -2.2600 0.0000 C 0 0 0 0 0 0 -1.3100 -1.7700 0.0000 C 0 0 0 0 0 0 0.4200 -0.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 20 2 0 2 3 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 16 1 0 13 14 2 0 13 15 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (2719) ST070656 > (2719) C16H21NO3 > (2719) 275.347686767578 > (2719) > (2719) 34 > (2719) G > (2719) 11 > (2719) MyriaScreenII > (2719) http://myriascreen.com/ > (2719) C(NC(c1ccccc1)C)(C1C(C(=O)O)CCCC1)=O > (2719) 2-[N-(phenylethyl)carbamoyl]cyclohexanecarboxylic acid > (2719) 4 > (2719) 4 > (2719) 4 > (2719) -4.35570478439331 > (2719) 4.35485887527466 > (2719) 3 > (2719) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -3.2000 2.9700 0.0000 C 0 0 0 0 0 0 -3.2000 1.9700 0.0000 C 0 0 0 0 0 0 -2.3300 1.4700 0.0000 C 0 0 0 0 0 0 -1.4700 1.9700 0.0000 C 0 0 0 0 0 0 -1.4700 2.9800 0.0000 C 0 0 0 0 0 0 -2.3400 3.4700 0.0000 C 0 0 0 0 0 0 -0.5100 3.2900 0.0000 C 0 0 0 0 0 0 0.0800 2.4800 0.0000 C 0 0 0 0 0 0 -0.5100 1.6600 0.0000 N 0 0 0 0 0 0 -0.2000 0.7100 0.0000 C 0 0 0 0 0 0 0.7700 0.5000 0.0000 C 0 0 0 0 0 0 1.0800 -0.4500 0.0000 O 0 0 0 0 0 0 0.4100 -1.1900 0.0000 C 0 0 0 0 0 0 0.7200 -2.1400 0.0000 C 0 0 0 0 0 0 0.0500 -2.8800 0.0000 C 0 0 0 0 0 0 0.3600 -3.8300 0.0000 C 0 0 0 0 0 0 1.3400 -4.0400 0.0000 C 0 0 0 0 0 0 2.0100 -3.2900 0.0000 C 0 0 0 0 0 0 1.7000 -2.3400 0.0000 C 0 0 0 0 0 0 1.6500 -4.9800 0.0000 Cl 0 0 0 0 0 0 1.0800 2.4800 0.0000 C 0 0 0 0 0 0 -0.2100 4.2400 0.0000 C 0 0 0 0 0 0 0.7700 4.4500 0.0000 O 0 0 0 0 0 0 1.4400 3.7100 0.0000 C 0 0 0 0 0 0 2.4200 3.9200 0.0000 C 0 0 0 0 0 0 3.0900 3.1700 0.0000 O 0 0 0 0 0 0 4.0600 3.3800 0.0000 C 0 0 0 0 0 0 -0.8700 4.9800 0.0000 O 0 0 0 0 0 0 -4.0600 3.4700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 29 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 22 1 0 8 9 1 0 8 21 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 22 23 1 0 22 28 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (2720) ST070820 > (2720) C22H24ClNO5 > (2720) 417.889007568359 > (2720) > (2720) 34 > (2720) H > (2720) 11 > (2720) MyriaScreenII > (2720) http://myriascreen.com/ > (2720) c1(ccc2n(c(c(C(OCCOC)=O)c2c1)C)CCOCc1ccc(cc1)Cl)O > (2720) 2-methoxyethyl 1-{2-[(4-chlorophenyl)methoxy]ethyl}-5-hydroxy-2-methylindole-3 -carboxylate > (2720) 6 > (2720) 4 > (2720) 10 > (2720) -5.39691019058228 > (2720) 5.28130912780762 > (2720) 5 > (2720) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 2.1700 4.5000 0.0000 C 0 0 0 0 0 0 1.3000 5.0000 0.0000 C 0 0 0 0 0 0 0.4300 4.5000 0.0000 N 0 0 0 0 0 0 0.4300 3.5000 0.0000 C 0 0 0 0 0 0 1.3000 3.0000 0.0000 N 0 0 0 0 0 0 2.1700 3.5000 0.0000 C 0 0 0 0 0 0 3.0300 3.0000 0.0000 O 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 1.5000 0.0000 C 0 0 0 0 0 0 3.0300 2.0000 0.0000 O 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 -1.5000 0.0000 C 0 0 0 0 0 0 3.9000 -2.5000 0.0000 C 0 0 0 0 0 0 3.0300 -3.0000 0.0000 C 0 0 0 0 0 0 2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 6.0000 0.0000 C 0 0 0 0 0 0 2.1700 6.5000 0.0000 C 0 0 0 0 0 0 3.0300 6.0000 0.0000 C 0 0 0 0 0 0 3.0300 5.0000 0.0000 C 0 0 0 0 0 0 3.9000 6.5000 0.0000 Cl 0 0 0 0 0 0 0.4300 6.5000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 20 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 23 25 1 0 M END > (2721) R541052 > (2721) C20H12Cl2N2O2 > (2721) 383.232971191406 > (2721) > (2721) 35 > (2721) A > (2721) 2 > (2721) MyriaScreenII > (2721) http://myriascreen.com/ > (2721) c12c(ncn(c1=O)CC(=O)c1ccc3c(c1)cccc3)c(cc(c2)Cl)Cl > (2721) 6,8-dichloro-3-(2-(2-naphthyl)-2-oxoethyl)-3-hydroquinazolin-4-one > (2721) 4 > (2721) 4 > (2721) 3 > (2721) -4.96294021606445 > (2721) 4.03655624389648 > (2721) 2 > (2721) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 N 0 0 0 0 0 0 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 2.1800 0.0000 O 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 2.5200 0.7300 0.0000 C 0 0 0 0 0 0 2.5200 -0.2400 0.0000 O 0 0 0 0 0 0 3.3600 1.2100 0.0000 C 0 0 0 0 0 0 3.3600 2.1800 0.0000 C 0 0 0 0 0 0 5.0400 2.1800 0.0000 C 0 0 0 0 0 0 5.0400 1.2100 0.0000 C 0 0 0 0 0 0 4.2000 0.7300 0.0000 S 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 -2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -3.3600 1.2100 0.0000 Cl 0 0 0 0 0 0 -1.6800 -1.7000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > (2722) R541060 > (2722) C14H8Cl2N2O2S > (2722) 339.201202392578 > (2722) > (2722) 35 > (2722) B > (2722) 2 > (2722) MyriaScreenII > (2722) http://myriascreen.com/ > (2722) c12c(ncn(c1=O)CC(=O)c1cccs1)c(cc(c2)Cl)Cl > (2722) 6,8-dichloro-3-(2-oxo-2-(2-thienyl)ethyl)-3-hydroquinazolin-4-one > (2722) 4 > (2722) 4 > (2722) 3 > (2722) -4.15626192092896 > (2722) 2.52930116653442 > (2722) 2 > (2722) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 -2.1200 2.6900 0.0000 C 0 0 0 0 0 0 -2.1200 1.7100 0.0000 C 0 0 0 0 0 0 -1.2700 1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 1.7100 0.0000 N 0 0 0 0 0 0 -0.4200 2.6900 0.0000 C 0 0 0 0 0 0 -1.2700 3.1800 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -1.2700 0.2400 0.0000 C 0 0 0 0 0 0 -2.1200 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9700 0.2400 0.0000 O 0 0 0 0 0 0 -2.1200 -1.2200 0.0000 C 0 0 0 0 0 0 -2.9700 -1.7100 0.0000 C 0 0 0 0 0 0 -2.9700 -2.6900 0.0000 C 0 0 0 0 0 0 -2.1200 -3.1800 0.0000 C 0 0 0 0 0 0 -1.2700 -2.6900 0.0000 C 0 0 0 0 0 0 -1.2700 -1.7100 0.0000 C 0 0 0 0 0 0 1.2700 1.7100 0.0000 C 0 0 0 0 0 0 1.2700 2.6900 0.0000 O 0 0 0 0 0 0 2.1200 1.2200 0.0000 C 0 0 0 0 0 0 2.1200 0.2400 0.0000 C 0 0 0 0 0 0 2.9700 -0.2400 0.0000 C 0 0 0 0 0 0 3.8100 0.2400 0.0000 C 0 0 0 0 0 0 3.8100 1.2200 0.0000 C 0 0 0 0 0 0 2.9700 1.7100 0.0000 C 0 0 0 0 0 0 -2.9700 1.2200 0.0000 C 0 0 0 0 0 0 -3.8100 1.7100 0.0000 C 0 0 0 0 0 0 -3.8100 2.6900 0.0000 C 0 0 0 0 0 0 -2.9700 3.1800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 29 1 0 2 3 1 0 2 26 1 0 3 4 1 0 3 9 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 18 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 18 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (2723) R541478 > (2723) C26H17NO2 > (2723) 375.426513671875 > (2723) > (2723) 35 > (2723) C > (2723) 2 > (2723) MyriaScreenII > (2723) http://myriascreen.com/ > (2723) c12c(c3n(cc1)c(cc3C(=O)c1ccccc1)C(=O)c1ccccc1)cccc2 > (2723) phenyl 10-(phenylcarbonyl)(7-hydropyrrolo[2,1-a]isoquinolin-8-yl) ketone > (2723) 3 > (2723) 3 > (2723) 2 > (2723) -5.94701623916626 > (2723) 6.67462968826294 > (2723) 2 > (2723) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.2500 0.0000 O 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 2.7500 0.0000 C 0 0 0 0 0 0 -1.3000 2.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 3.7500 0.0000 Cl 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.7500 0.0000 O 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 1.3000 -3.2500 0.0000 C 0 0 0 0 0 0 2.1700 -3.7500 0.0000 C 0 0 0 0 0 0 3.0300 -3.2500 0.0000 C 0 0 0 0 0 0 3.0300 -2.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 O 0 0 0 0 0 0 -2.1700 -2.2500 0.0000 N 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 24 25 3 0 M END > (2724) R541575 > (2724) C19H11ClN2O3 > (2724) 350.760711669922 > (2724) > (2724) 35 > (2724) D > (2724) 2 > (2724) MyriaScreenII > (2724) http://myriascreen.com/ > (2724) C1(=C(Oc2c(C1c1ccc(cc1)Cl)c(oc1c2cccc1)=O)N)C#N > (2724) 2-amino-4-(4-chlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile > (2724) 5 > (2724) 4 > (2724) 0 > (2724) -4.53370952606201 > (2724) 3.76076579093933 > (2724) 3 > (2724) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 O 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 N 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 1 0 19 20 3 0 M END > (2725) R541605 > (2725) C16H20N2O2 > (2725) 272.347076416016 > (2725) > (2725) 35 > (2725) E > (2725) 2 > (2725) MyriaScreenII > (2725) http://myriascreen.com/ > (2725) C1(=C(OC2=C(C1C1CCCCC1)C(CCC2)=O)N)C#N > (2725) 2-amino-4-cyclohexyl-5-oxo-4H-6,7,8-trihydrochromene-3-carbonitrile > (2725) 4 > (2725) 4 > (2725) 1 > (2725) -4.0285701751709 > (2725) 2.9104962348938 > (2725) 2 > (2725) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 O 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 N 0 0 0 0 0 0 0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 2.1700 -2.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 3 0 16 17 2 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (2726) R541737 > (2726) C19H13N3O > (2726) 299.331848144531 > (2726) > (2726) 35 > (2726) F > (2726) 2 > (2726) MyriaScreenII > (2726) http://myriascreen.com/ > (2726) c12c(OC(=C(C1c1cnccc1)C#N)N)ccc1c2cccc1 > (2726) 3-amino-1-(3-pyridyl)-1H-benzo[f]chromene-2-carbonitrile > (2726) 4 > (2726) 4 > (2726) 1 > (2726) -4.25528335571289 > (2726) 2.93415141105652 > (2726) 1 > (2726) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 0.4200 0.9800 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 1.2700 -0.4900 0.0000 S 0 0 0 0 0 0 2.1200 0.0000 0.0000 C 0 0 0 0 0 0 2.1200 0.9800 0.0000 C 0 0 0 0 0 0 2.9700 1.4700 0.0000 N 0 0 0 0 0 0 2.9700 -0.4900 0.0000 C 0 0 0 0 0 0 3.8200 0.0000 0.0000 O 0 0 0 0 0 0 2.9700 -1.4700 0.0000 C 0 0 0 0 0 0 2.1200 -1.9600 0.0000 C 0 0 0 0 0 0 2.1200 -2.9400 0.0000 C 0 0 0 0 0 0 2.9700 -3.4300 0.0000 C 0 0 0 0 0 0 3.8200 -2.9400 0.0000 C 0 0 0 0 0 0 3.8200 -1.9600 0.0000 C 0 0 0 0 0 0 2.9700 -4.4100 0.0000 F 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 N 0 0 0 0 0 0 -1.2700 0.0000 0.0000 C 0 0 0 0 0 0 -1.2700 0.9800 0.0000 C 0 0 0 0 0 0 -0.4200 1.4700 0.0000 C 0 0 0 0 0 0 -0.4200 2.4500 0.0000 C 0 0 0 0 0 0 0.4200 2.9400 0.0000 C 0 0 0 0 0 0 0.4200 3.9200 0.0000 C 0 0 0 0 0 0 -0.4200 4.4100 0.0000 C 0 0 0 0 0 0 -1.2700 3.9200 0.0000 C 0 0 0 0 0 0 -1.2700 2.9400 0.0000 C 0 0 0 0 0 0 -2.1200 -0.4900 0.0000 C 0 0 0 0 0 0 -2.9700 0.0000 0.0000 C 0 0 0 0 0 0 -3.8200 -0.4900 0.0000 C 0 0 0 0 0 0 -3.8200 -1.4700 0.0000 C 0 0 0 0 0 0 -2.9700 -1.9600 0.0000 C 0 0 0 0 0 0 -2.1200 -1.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 16 17 2 0 17 18 1 0 17 26 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 26 27 2 0 26 31 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 M END > (2727) R541753 > (2727) C26H17FN2OS > (2727) 424.498260498047 > (2727) > (2727) 35 > (2727) G > (2727) 2 > (2727) MyriaScreenII > (2727) http://myriascreen.com/ > (2727) c12c(sc(c2N)C(=O)c2ccc(cc2)F)nc(cc1c1ccccc1)c1ccccc1 > (2727) 3-amino-4,6-diphenylthiopheno[2,3-b]pyridin-2-yl 4-fluorophenyl ketone > (2727) 3 > (2727) 3 > (2727) 1 > (2727) -6.04951763153076 > (2727) 6.943443775177 > (2727) 1 > (2727) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 N 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 O 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.5000 0.0000 Cl 0 0 0 0 0 0 0.8700 -2.5000 0.0000 N 0 0 0 0 0 0 1.7300 -2.0000 0.0000 N 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 S 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 23 1 0 3 4 2 0 4 5 1 0 4 16 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 16 17 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (2728) R541788 > (2728) C14H17ClN6OS > (2728) 352.847534179688 > (2728) > (2728) 35 > (2728) H > (2728) 2 > (2728) MyriaScreenII > (2728) http://myriascreen.com/ > (2728) n1c(nc(nc1c1cc(ccc1OC)Cl)NN1CCSCC1)N > (2728) [4-amino-6-(5-chloro-2-methoxyphenyl)(1,3,5-triazin-2-yl)]-1,4-thiazaperhydroi n-4-ylamine > (2728) 7 > (2728) 4 > (2728) 2 > (2728) -4.16650199890137 > (2728) 2.69902396202087 > (2728) 1 > (2728) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.8500 -0.9400 0.0000 C 0 0 0 0 0 0 -2.8500 -1.8800 0.0000 C 0 0 0 0 0 0 -4.4800 -1.8800 0.0000 C 0 0 0 0 0 0 -4.4800 -0.9400 0.0000 C 0 0 0 0 0 0 -3.6600 -0.4700 0.0000 S 0 0 0 0 0 0 -2.0400 -0.4700 0.0000 C 0 0 0 0 0 0 -1.2200 -0.9400 0.0000 C 0 0 0 0 0 0 -1.2200 -1.8800 0.0000 C 0 0 0 0 0 0 -0.4100 -2.3500 0.0000 N 0 0 0 0 0 0 -0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 0.4100 -0.9400 0.0000 S 0 0 0 0 0 0 1.2200 -0.4700 0.0000 C 0 0 0 0 0 0 1.2200 0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 0.4700 0.0000 N 0 0 0 0 0 0 2.0400 0.9400 0.0000 C 0 0 0 0 0 0 2.8500 0.4700 0.0000 C 0 0 0 0 0 0 3.6600 0.9400 0.0000 C 0 0 0 0 0 0 3.6600 1.8800 0.0000 C 0 0 0 0 0 0 2.8500 2.3500 0.0000 C 0 0 0 0 0 0 2.0400 1.8800 0.0000 C 0 0 0 0 0 0 4.4800 0.4700 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 3 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 M END > (2729) R541885 > (2729) C16H9BrN2S2 > (2729) 373.296936035156 > (2729) > (2729) 35 > (2729) A > (2729) 3 > (2729) MyriaScreenII > (2729) http://myriascreen.com/ > (2729) c1(cccs1)/C=C(/C#N)c1scc(n1)c1cc(ccc1)Br > (2729) (2E)-2-[4-(3-bromophenyl)(1,3-thiazol-2-yl)]-3-(2-thienyl)prop-2-enenitrile > (2729) 2 > (2729) 4 > (2729) 3 > (2729) -5.01060485839844 > (2729) 5.14107942581177 > (2729) 0 > (2729) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 N 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 O 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 O 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 N 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 14 1 0 10 11 1 0 10 13 2 0 11 12 1 0 14 15 3 0 16 17 1 0 17 18 2 0 M END > (2730) R541893 > (2730) C14H14N2O2 > (2730) 242.277435302734 > (2730) > (2730) 35 > (2730) B > (2730) 3 > (2730) MyriaScreenII > (2730) http://myriascreen.com/ > (2730) c1cn(\c(cc1)=C\C=C(/C(OC)=O)C#N)CC=C > (2730) methyl (2E)-2-cyano-4-(1-prop-2-enyl(2-hydropyridylidene))but-2-enoate > (2730) 4 > (2730) 4 > (2730) 5 > (2730) -3.86542534828186 > (2730) 2.40684056282043 > (2730) 2 > (2730) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 O 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 3.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 F 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 O 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 2.1700 -3.2500 0.0000 C 0 0 0 0 0 0 3.0300 -2.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 O 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 N 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 24 25 3 0 M END > (2731) R541982 > (2731) C19H11FN2O3 > (2731) 334.306427001953 > (2731) > (2731) 35 > (2731) C > (2731) 3 > (2731) MyriaScreenII > (2731) http://myriascreen.com/ > (2731) C1(=C(Oc2c(C1c1ccccc1F)c(oc1c2cccc1)=O)N)C#N > (2731) 2-amino-4-(2-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile > (2731) 5 > (2731) 4 > (2731) 1 > (2731) -4.32535219192505 > (2731) 3.30018258094788 > (2731) 3 > (2731) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 2.5000 0.0000 O 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 O 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 O 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 N 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 2 0 4 20 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 15 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 16 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 1 0 23 24 3 0 M END > (2732) R542040 > (2732) C18H18N2O4 > (2732) 326.351989746094 > (2732) > (2732) 35 > (2732) D > (2732) 3 > (2732) MyriaScreenII > (2732) http://myriascreen.com/ > (2732) C1(=C(OC2=C(C1c1c(ccc(c1)OC)OC)C(CCC2)=O)N)C#N > (2732) 2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4H-6,7,8-trihydrochromene-3-carbonitrile > (2732) 6 > (2732) 4 > (2732) 3 > (2732) -3.95409107208252 > (2732) 2.01014924049377 > (2732) 4 > (2732) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -3.0000 0.0000 O 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 1.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 3.0000 0.0000 O 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 -2.1700 1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 2.1700 -3.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -3.0000 0.0000 N 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 2 0 4 20 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 1 0 15 16 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 1 0 23 24 3 0 M END > (2733) R542164 > (2733) C18H18N2O4 > (2733) 326.351989746094 > (2733) > (2733) 35 > (2733) E > (2733) 3 > (2733) MyriaScreenII > (2733) http://myriascreen.com/ > (2733) C1(=C(OC2=C(C1c1cc(c(cc1)O)OCC)C(CCC2)=O)N)C#N > (2733) 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-5-oxo-4H-6,7,8-trihydrochromene-3-carboni trile > (2733) 6 > (2733) 4 > (2733) 4 > (2733) -3.8370578289032 > (2733) 1.86551535129547 > (2733) 4 > (2733) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -0.8400 -0.9100 0.0000 C 0 0 0 0 0 0 -0.8400 -1.8800 0.0000 C 0 0 0 0 0 0 0.0000 -2.3700 0.0000 O 0 0 0 0 0 0 0.8400 -1.8800 0.0000 C 0 0 0 0 0 0 0.8400 -0.9100 0.0000 C 0 0 0 0 0 0 0.0000 -0.4200 0.0000 C 0 0 0 0 0 0 0.0000 0.5500 0.0000 C 0 0 0 0 0 0 0.9100 0.2000 0.0000 C 0 0 0 0 0 0 0.5200 1.0300 0.0000 C 0 0 0 0 0 0 -0.3600 1.4900 0.0000 C 0 0 0 0 0 0 -1.1900 1.0000 0.0000 C 0 0 0 0 0 0 -0.7500 0.1300 0.0000 C 0 0 0 0 0 0 0.0000 2.3700 0.0000 C 0 0 0 0 0 0 1.6800 -0.4200 0.0000 C 0 0 0 0 0 0 2.5200 -0.9100 0.0000 C 0 0 0 0 0 0 2.5200 -1.8800 0.0000 C 0 0 0 0 0 0 1.6800 -2.3700 0.0000 C 0 0 0 0 0 0 1.6800 0.5500 0.0000 O 0 0 0 0 0 0 -1.6800 -2.3700 0.0000 N 0 0 0 0 0 0 -1.6800 -0.4200 0.0000 C 0 0 0 0 0 0 -1.6800 0.5500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 12 1 0 7 13 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 1 0 20 21 3 0 M END > (2734) R542180 > (2734) C17H18N2O2 > (2734) 282.342193603516 > (2734) > (2734) 35 > (2734) F > (2734) 3 > (2734) MyriaScreenII > (2734) http://myriascreen.com/ > (2734) C1(=C(OC2=C(C1C13C=CC(CC1)C3)C(CCC2)=O)N)C#N > (2734) 2-amino-4-bicyclo[2.2.1]hept-2-enyl-5-oxo-4H-6,7,8-trihydrochromene-3-carbonit rile > (2734) 4 > (2734) 4 > (2734) 1 > (2734) -4.08288478851318 > (2734) 2.97738862037659 > (2734) 2 > (2734) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 O 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 F 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 2.1700 -2.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 Cl 0 0 0 0 0 0 -3.0300 -2.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 13 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 3 0 17 18 2 0 18 19 1 0 18 22 1 0 19 20 2 0 19 21 1 0 M END > (2735) R542237 > (2735) C16H10ClFN2O2 > (2735) 316.718780517578 > (2735) > (2735) 35 > (2735) G > (2735) 3 > (2735) MyriaScreenII > (2735) http://myriascreen.com/ > (2735) c12c(OC(=C(C1c1c(cccc1)F)C#N)N)cc(c(c2)Cl)O > (2735) 2-amino-6-chloro-4-(2-fluorophenyl)-7-hydroxy-4H-chromene-3-carbonitrile > (2735) 4 > (2735) 4 > (2735) 2 > (2735) -4.10268783569336 > (2735) 3.45012283325195 > (2735) 2 > (2735) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -1.2700 0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9800 0.0000 O 0 0 0 0 0 0 0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 0.9800 0.0000 C 0 0 0 0 0 0 -0.4200 1.9500 0.0000 C 0 0 0 0 0 0 0.4200 2.4400 0.0000 C 0 0 0 0 0 0 0.4200 3.4100 0.0000 C 0 0 0 0 0 0 -0.4200 3.9000 0.0000 C 0 0 0 0 0 0 -1.2700 3.4100 0.0000 C 0 0 0 0 0 0 -1.2700 2.4400 0.0000 C 0 0 0 0 0 0 -2.1100 1.9500 0.0000 Cl 0 0 0 0 0 0 2.1100 0.4900 0.0000 C 0 0 0 0 0 0 2.1100 -0.4900 0.0000 N 0 0 0 0 0 0 1.2700 -0.9800 0.0000 N 0 0 0 0 0 0 1.2700 -1.9500 0.0000 C 0 0 0 0 0 0 0.4200 -2.4400 0.0000 C 0 0 0 0 0 0 0.4200 -3.4100 0.0000 C 0 0 0 0 0 0 1.2700 -3.9000 0.0000 C 0 0 0 0 0 0 2.1100 -3.4100 0.0000 C 0 0 0 0 0 0 2.1100 -2.4400 0.0000 C 0 0 0 0 0 0 2.9600 0.9800 0.0000 C 0 0 0 0 0 0 -2.1100 -0.9800 0.0000 N 0 0 0 0 0 0 -2.1100 0.9800 0.0000 C 0 0 0 0 0 0 -2.9600 0.4900 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 24 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 2 0 14 23 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 25 26 3 0 M END > (2736) R542288 > (2736) C20H15ClN4O > (2736) 362.818145751953 > (2736) > (2736) 35 > (2736) H > (2736) 3 > (2736) MyriaScreenII > (2736) http://myriascreen.com/ > (2736) C1(=C(Oc2c(C1c1ccccc1Cl)c(nn2c1ccccc1)C)N)C#N > (2736) 6-amino-4-(2-chlorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbon itrile > (2736) 5 > (2736) 4 > (2736) 1 > (2736) -4.99180221557617 > (2736) 4.82892513275146 > (2736) 1 > (2736) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -1.2100 -0.9300 0.0000 C 0 0 0 0 0 0 -1.2100 -1.8600 0.0000 C 0 0 0 0 0 0 -0.4000 -2.3300 0.0000 O 0 0 0 0 0 0 0.4000 -1.8600 0.0000 C 0 0 0 0 0 0 0.4000 -0.9300 0.0000 C 0 0 0 0 0 0 -0.4000 -0.4700 0.0000 C 0 0 0 0 0 0 -0.4000 0.4700 0.0000 C 0 0 0 0 0 0 0.4000 0.9300 0.0000 O 0 0 0 0 0 0 0.4000 1.8600 0.0000 C 0 0 0 0 0 0 -0.4000 2.3300 0.0000 C 0 0 0 0 0 0 -1.2100 0.9300 0.0000 C 0 0 0 0 0 0 2.0200 -0.9300 0.0000 C 0 0 0 0 0 0 2.0200 -1.8600 0.0000 N 0 0 0 0 0 0 1.2100 -2.3300 0.0000 N 0 0 0 0 0 0 2.8200 -0.4700 0.0000 C 0 0 0 0 0 0 -2.0200 -2.3300 0.0000 N 0 0 0 0 0 0 -2.0200 -0.4700 0.0000 C 0 0 0 0 0 0 -2.8200 -0.9300 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 14 1 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 12 15 1 0 13 14 1 0 17 18 3 0 M END > (2737) R542318 > (2737) C12H10N4O2 > (2737) 242.237167358398 > (2737) > (2737) 35 > (2737) A > (2737) 4 > (2737) MyriaScreenII > (2737) http://myriascreen.com/ > (2737) C1(=C(Oc2c(C1c1occc1)c(n[nH]2)C)N)C#N > (2737) 6-amino-4-(2-furyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile > (2737) 6 > (2737) 4 > (2737) 1 > (2737) -3.10864520072937 > (2737) 1.10774540901184 > (2737) 2 > (2737) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1700 -1.0000 0.0000 N 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 N 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 O 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 O 0 0 0 0 0 0 2.1700 -2.5000 0.0000 N 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 3.5000 0.0000 F 0 0 0 0 0 0 -1.3000 -3.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.5000 0.0000 O 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 13 1 0 10 11 1 0 10 12 1 0 13 14 3 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (2738) R542326 > (2738) C16H13FN4O3 > (2738) 328.302795410156 > (2738) > (2738) 35 > (2738) B > (2738) 4 > (2738) MyriaScreenII > (2738) http://myriascreen.com/ > (2738) n1(c(n(c2c(c1=O)C(C(=C(O2)N)C#N)c1ccc(cc1)F)C)=O)C > (2738) 7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-1,3-dihydro-5H-pyrano[2,3-d] pyrimidine-6-carbonitrile > (2738) 7 > (2738) 4 > (2738) 0 > (2738) -3.55141878128052 > (2738) 0.756935000419617 > (2738) 3 > (2738) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.4400 0.9400 0.0000 C 0 0 0 0 0 0 -3.2500 0.4700 0.0000 C 0 0 0 0 0 0 -4.0600 0.9400 0.0000 C 0 0 0 0 0 0 -4.0600 1.8800 0.0000 C 0 0 0 0 0 0 -3.2500 2.3400 0.0000 C 0 0 0 0 0 0 -2.4400 1.8800 0.0000 C 0 0 0 0 0 0 -1.6200 0.4700 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 N 0 0 0 0 0 0 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8100 -0.9400 0.0000 S 0 0 0 0 0 0 -1.6200 -0.4700 0.0000 C 0 0 0 0 0 0 0.8100 -0.9400 0.0000 C 0 0 0 0 0 0 1.6200 -0.4700 0.0000 C 0 0 0 0 0 0 2.4400 -0.9400 0.0000 C 0 0 0 0 0 0 3.2500 -0.4700 0.0000 S 0 0 0 0 0 0 4.0600 -0.9400 0.0000 C 0 0 0 0 0 0 4.0600 -1.8800 0.0000 C 0 0 0 0 0 0 2.4400 -1.8800 0.0000 C 0 0 0 0 0 0 0.8100 -1.8800 0.0000 C 0 0 0 0 0 0 0.0000 -2.3400 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 7 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 1 0 7 11 2 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 2 0 12 19 1 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 3 0 M END > (2739) R542474 > (2739) C16H10N2S2 > (2739) 294.40087890625 > (2739) > (2739) 35 > (2739) C > (2739) 4 > (2739) MyriaScreenII > (2739) http://myriascreen.com/ > (2739) c1(ccccc1)c1csc(n1)/C(=C\c1sccc1)C#N > (2739) (2E)-2-(4-phenyl(1,3-thiazol-2-yl))-3-(2-thienyl)prop-2-enenitrile > (2739) 2 > (2739) 4 > (2739) 2 > (2739) -4.72668886184692 > (2739) 4.55839586257935 > (2739) 0 > (2739) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 16 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 S 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (2740) R543489 > (2740) C12H19NS > (2740) 209.355606079102 > (2740) > (2740) 35 > (2740) D > (2740) 4 > (2740) MyriaScreenII > (2740) http://myriascreen.com/ > (2740) S1C2C(N=C3C1CCCC3)CCCC2 > (2740) 2-thia-9-azatricyclo[8.4.0.0<3,8>]tetradec-8-ene > (2740) 1 > (2740) 4 > (2740) 0 > (2740) -4.26059532165527 > (2740) 4.20262575149536 > (2740) 0 > (2740) 0 $$$$ 12131116032D http://www.chemnavigator.com 35 38 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 S 0 0 0 0 0 0 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 1.5000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 0.4300 3.0000 0.0000 C 0 0 0 0 0 0 -0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 0.5000 0.0000 O 0 0 0 0 0 0 0.4300 -2.0000 0.0000 N 0 0 0 0 0 0 1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 3.9000 -2.0000 0.0000 C 0 0 0 0 0 0 4.7600 -1.5000 0.0000 C 0 0 0 0 0 0 4.7600 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 5.6300 0.0000 0.0000 F 0 0 0 0 0 0 1.3000 -0.5000 0.0000 O 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 S 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 0.0000 0.0000 C 0 0 0 0 0 0 -5.6300 -0.5000 0.0000 C 0 0 0 0 0 0 -5.6300 -1.5000 0.0000 C 0 0 0 0 0 0 -4.7600 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -3.0000 0.0000 O 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 27 1 0 3 4 2 0 4 5 1 0 4 16 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 14 2 0 7 15 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 16 17 1 0 17 18 1 0 17 26 2 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 27 28 1 0 27 34 2 0 27 35 2 0 28 29 2 0 28 33 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 M END > (2741) R543845 > (2741) C26H20FNO5S2 > (2741) 509.578948974609 > (2741) > (2741) 35 > (2741) E > (2741) 4 > (2741) MyriaScreenII > (2741) http://myriascreen.com/ > (2741) c1c(cc(cc1S(c1ccccc1)(=O)=O)NC(Cc1ccc(cc1)F)=O)S(c1ccccc1)(=O)=O > (2741) N-[3,5-bis(phenylsulfonyl)phenyl]-2-(4-fluorophenyl)acetamide > (2741) 6 > (2741) 3 > (2741) 3 > (2741) -5.48813962936401 > (2741) 4.2446985244751 > (2741) 5 > (2741) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -2.0500 -1.4200 0.0000 N 0 0 0 0 0 0 -2.8700 -0.9500 0.0000 C 0 0 0 0 0 0 -2.8700 0.0000 0.0000 N 0 0 0 0 0 0 -1.2300 0.0000 0.0000 C 0 0 0 0 0 0 -1.2400 -0.9500 0.0000 N 0 0 0 0 0 0 -0.4100 0.4700 0.0000 C 0 0 0 0 0 0 0.4100 0.0000 0.0000 O 0 0 0 0 0 0 1.2300 0.4700 0.0000 C 0 0 0 0 0 0 2.0500 0.0000 0.0000 C 0 0 0 0 0 0 2.8700 0.4700 0.0000 C 0 0 0 0 0 0 3.6900 0.0000 0.0000 C 0 0 0 0 0 0 -0.4100 1.4200 0.0000 O 0 0 0 0 0 0 -3.6900 -1.4200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 13 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 12 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > (2742) R543926 > (2742) C7H12N4O2 > (2742) 184.198043823242 > (2742) > (2742) 35 > (2742) F > (2742) 4 > (2742) MyriaScreenII > (2742) http://myriascreen.com/ > (2742) [nH]1c(nc(n1)C(OCCCC)=O)N > (2742) butyl 5-amino-1H-1,2,4-triazole-3-carboxylate > (2742) 6 > (2742) 4 > (2742) 5 > (2742) -2.66329407691956 > (2742) 0.570719957351685 > (2742) 2 > (2742) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.2400 0.0000 N 0 0 0 0 0 0 -2.1000 0.2400 0.0000 N 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 -0.4300 0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9300 1.6900 0.0000 N 0 0 0 0 0 0 -3.7700 1.2100 0.0000 O 0 0 0 0 0 0 -2.9300 2.6600 0.0000 O 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -1.6900 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 N 0 0 0 0 0 0 1.2600 -1.6900 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 2.9300 -1.6900 0.0000 C 0 0 0 0 0 0 3.7700 -1.2100 0.0000 C 0 0 0 0 0 0 3.7700 -0.2400 0.0000 C 0 0 0 0 0 0 2.9300 0.2500 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -2.1800 0.0000 C 0 0 0 0 0 0 -0.4200 -2.6600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 9 1 0 10 11 1 0 11 12 1 0 11 21 2 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M CHG 2 7 1 9 -1 M END > (2743) R544167 > (2743) C14H16N4O3 > (2743) 288.306213378906 > (2743) > (2743) 35 > (2743) G > (2743) 4 > (2743) MyriaScreenII > (2743) http://myriascreen.com/ > (2743) n1(nc(cc1C)[N+](=O)[O-])CC(N(Cc1ccccc1)C)=O > (2743) N-methyl-2-(5-methyl-3-nitropyrazolyl)-N-benzylacetamide > (2743) 7 > (2743) 4 > (2743) 3 > (2743) -4.08965873718262 > (2743) 2.686692237854 > (2743) 3 > (2743) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -1.6800 0.7300 0.0000 N 0 0 0 0 0 0 -2.5200 1.2100 0.0000 N 0 0 0 0 0 0 -2.5200 2.1800 0.0000 C 0 0 0 0 0 0 -0.8400 2.1800 0.0000 N 0 0 0 0 0 0 -0.8500 1.2100 0.0000 C 0 0 0 0 0 0 -3.3600 2.6700 0.0000 N 0 0 0 0 0 0 -4.2000 2.1800 0.0000 O 0 0 0 0 0 0 -3.3600 3.6400 0.0000 O 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 1.6800 -2.1800 0.0000 C 0 0 0 0 0 0 2.5200 -1.7000 0.0000 C 0 0 0 0 0 0 2.5200 -0.7300 0.0000 C 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 3.3600 -0.2400 0.0000 N 0 0 0 0 0 0 4.2000 -0.7300 0.0000 O 0 0 0 0 0 0 3.3600 0.7300 0.0000 O 0 0 0 0 0 0 1.6800 -3.1500 0.0000 O 0 0 0 0 0 0 0.8400 -3.6400 0.0000 C 0 0 0 0 0 0 -0.8400 -1.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 2 0 6 8 1 0 9 10 1 0 10 11 1 0 10 23 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 21 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 18 20 2 0 21 22 1 0 M CHG 4 6 1 8 -1 18 1 19 -1 M END > (2744) R544388 > (2744) C11H10N6O6 > (2744) 322.237243652344 > (2744) > (2744) 35 > (2744) H > (2744) 4 > (2744) MyriaScreenII > (2744) http://myriascreen.com/ > (2744) n1(nc(nc1)[N+](=O)[O-])CC(Nc1cc(cc(c1)[N+]([O-])=O)OC)=O > (2744) N-(3-methoxy-5-nitrophenyl)-2-(3-nitro(1,2,4-triazolyl))acetamide > (2744) 12 > (2744) 4 > (2744) 3 > (2744) -3.33421611785889 > (2744) 0.791984796524048 > (2744) 6 > (2744) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.7300 0.0000 N 0 0 0 0 0 0 -0.4200 1.2200 0.0000 N 0 0 0 0 0 0 -0.4300 2.1900 0.0000 C 0 0 0 0 0 0 -2.1100 2.1800 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 0.7200 0.0000 C 0 0 0 0 0 0 0.4100 2.6800 0.0000 N 0 0 0 0 0 0 1.2600 2.1900 0.0000 O 0 0 0 0 0 0 0.4100 3.6500 0.0000 O 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 2.1000 -2.1800 0.0000 C 0 0 0 0 0 0 2.9500 -1.7000 0.0000 C 0 0 0 0 0 0 2.9500 -0.7300 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 2.1000 0.7300 0.0000 O 0 0 0 0 0 0 2.9500 1.2200 0.0000 C 0 0 0 0 0 0 3.7900 -2.1800 0.0000 Cl 0 0 0 0 0 0 2.1000 -3.1600 0.0000 O 0 0 0 0 0 0 1.2600 -3.6400 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 9 1 0 10 11 1 0 11 12 1 0 11 24 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 22 1 0 16 17 1 0 16 21 1 0 17 18 2 0 18 19 1 0 19 20 1 0 22 23 1 0 M CHG 2 7 1 9 -1 M END > (2745) R544817 > (2745) C14H15ClN4O5 > (2745) 354.749755859375 > (2745) > (2745) 35 > (2745) A > (2745) 5 > (2745) MyriaScreenII > (2745) http://myriascreen.com/ > (2745) n1(nc(cc1C)[N+](=O)[O-])CC(Nc1cc(c(cc1OC)Cl)OC)=O > (2745) N-(4-chloro-2,5-dimethoxyphenyl)-2-(5-methyl-3-nitropyrazolyl)acetamide > (2745) 9 > (2745) 4 > (2745) 4 > (2745) -4.01220607757568 > (2745) 2.38057065010071 > (2745) 5 > (2745) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.4900 0.0000 N 0 0 0 0 0 0 -0.0100 1.4500 0.0000 C 0 0 0 0 0 0 -1.6800 1.4500 0.0000 C 0 0 0 0 0 0 -1.6800 0.4800 0.0000 C 0 0 0 0 0 0 -2.5100 -0.0100 0.0000 C 0 0 0 0 0 0 -2.5300 1.9300 0.0000 Br 0 0 0 0 0 0 0.8300 1.9400 0.0000 N 0 0 0 0 0 0 1.6700 1.4600 0.0000 O 0 0 0 0 0 0 0.8300 2.9100 0.0000 O 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -1.4500 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 N 0 0 0 0 0 0 1.6800 -1.4500 0.0000 C 0 0 0 0 0 0 1.6800 -2.4200 0.0000 C 0 0 0 0 0 0 2.5200 -2.9100 0.0000 C 0 0 0 0 0 0 3.3600 -2.4200 0.0000 C 0 0 0 0 0 0 3.3600 -1.4500 0.0000 C 0 0 0 0 0 0 2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 2.5200 0.0000 0.0000 S 0 0 0 0 0 0 1.6800 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -2.4200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 7 1 0 5 6 1 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 1 0 12 22 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 M CHG 2 8 1 10 -1 M END > (2746) R544841 > (2746) C13H13BrN4O3S > (2746) 385.241394042969 > (2746) > (2746) 35 > (2746) B > (2746) 5 > (2746) MyriaScreenII > (2746) http://myriascreen.com/ > (2746) n1(nc(c(c1C)Br)[N+](=O)[O-])CC(Nc1ccccc1SC)=O > (2746) 2-(4-bromo-5-methyl-3-nitropyrazolyl)-N-(2-methylthiophenyl)acetamide > (2746) 7 > (2746) 4 > (2746) 3 > (2746) -4.33408451080322 > (2746) 3.44152355194092 > (2746) 3 > (2746) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 -1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 -1.6900 0.0000 N 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 1.6700 0.2400 0.0000 C 0 0 0 0 0 0 2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 3.3500 0.2400 0.0000 C 0 0 0 0 0 0 3.3500 1.2100 0.0000 C 0 0 0 0 0 0 2.5100 1.6900 0.0000 C 0 0 0 0 0 0 1.6700 1.2100 0.0000 C 0 0 0 0 0 0 4.1800 1.6900 0.0000 C 0 0 0 0 0 0 4.1800 -0.2400 0.0000 F 0 0 0 0 0 0 -3.3500 -1.6900 0.0000 C 0 0 0 0 0 0 -4.1800 -1.2100 0.0000 C 0 0 0 0 0 0 -4.1800 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3500 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (2747) R545813 > (2747) C16H13FN2 > (2747) 252.291107177734 > (2747) > (2747) 35 > (2747) C > (2747) 5 > (2747) MyriaScreenII > (2747) http://myriascreen.com/ > (2747) c12c([nH]cc2/C=N\c2cc(c(cc2)C)F)cccc1 > (2747) (1E)-1-(3-fluoro-4-methylphenyl)-2-indol-3-yl-1-azaethene > (2747) 2 > (2747) 4 > (2747) 1 > (2747) -4.57363414764404 > (2747) 4.68693399429321 > (2747) 0 > (2747) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 N 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 2.5000 0.0000 C 0 0 0 0 0 0 -3.4600 2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 N 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 20 1 0 5 6 2 0 5 17 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (2748) R547654 > (2748) C16H13N3O > (2748) 263.298828125 > (2748) > (2748) 35 > (2748) D > (2748) 5 > (2748) MyriaScreenII > (2748) http://myriascreen.com/ > (2748) c1ccc2c(c1NC(Nc1ccccn1)=O)cccc2 > (2748) N-naphthyl(2-pyridylamino)carboxamide > (2748) 4 > (2748) 4 > (2748) 0 > (2748) -4.15300703048706 > (2748) 3.31271195411682 > (2748) 1 > (2748) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -1.2000 0.0000 C 0 0 0 0 0 0 0.4200 -1.6800 0.0000 N 0 0 0 0 0 0 1.2500 -1.2000 0.0000 C 0 0 0 0 0 0 1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 2.0800 0.2400 0.0000 C 0 0 0 0 0 0 2.9100 -0.2400 0.0000 O 0 0 0 0 0 0 2.0800 1.2000 0.0000 C 0 0 0 0 0 0 2.9100 1.6800 0.0000 F 0 0 0 0 0 0 1.2500 1.6800 0.0000 F 0 0 0 0 0 0 2.9100 0.7200 0.0000 F 0 0 0 0 0 0 -1.2500 -1.6800 0.0000 C 0 0 0 0 0 0 -2.0800 -1.2000 0.0000 C 0 0 0 0 0 0 -2.0800 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2500 0.2400 0.0000 C 0 0 0 0 0 0 -2.9100 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 M END > (2749) R548332 > (2749) C11H10F3NO > (2749) 229.201751708984 > (2749) > (2749) 35 > (2749) E > (2749) 5 > (2749) MyriaScreenII > (2749) http://myriascreen.com/ > (2749) c12c([nH]cc2C(O)C(F)(F)F)ccc(c1)C > (2749) 2,2,2-trifluoro-1-(5-methylindol-3-yl)ethan-1-ol > (2749) 2 > (2749) 4 > (2749) 2 > (2749) -3.53019905090332 > (2749) 2.58313369750977 > (2749) 1 > (2749) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 S 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 N 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 S 0 0 0 0 0 0 -3.4600 1.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 11 13 1 0 M END > (2750) R548472 > (2750) C9H11NO3S2 > (2750) 245.323272705078 > (2750) > (2750) 35 > (2750) F > (2750) 5 > (2750) MyriaScreenII > (2750) http://myriascreen.com/ > (2750) c1(coc(cc1=O)CSC(N(C)C)=S)O > (2750) 2-{[(dimethylamino)thioxomethylthio]methyl}-5-hydroxypyran-4-one > (2750) 4 > (2750) 4 > (2750) 4 > (2750) -3.12153458595276 > (2750) 0.551121115684509 > (2750) 3 > (2750) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.4800 0.0000 C 0 0 0 0 0 0 -2.1700 -1.4800 0.0000 C 0 0 0 0 0 0 -1.3000 -1.9800 0.0000 C 0 0 0 0 0 0 -0.4300 -1.4800 0.0000 C 0 0 0 0 0 0 -0.4300 -0.4800 0.0000 C 0 0 0 0 0 0 -1.3000 0.0200 0.0000 C 0 0 0 0 0 0 -1.3000 1.0200 0.0000 C 0 0 0 0 0 0 -2.1600 1.5200 0.0000 O 0 0 0 0 0 0 -0.4300 1.5200 0.0000 O 0 0 0 0 0 0 0.4300 0.0200 0.0000 N 0 0 0 0 0 0 0.4300 1.0200 0.0000 C 0 0 0 0 0 0 1.3000 1.5200 0.0000 C 0 0 0 0 0 0 2.1700 1.0200 0.0000 C 0 0 0 0 0 0 2.1600 0.0200 0.0000 C 0 0 0 0 0 0 1.3000 -0.4800 0.0000 C 0 0 0 0 0 0 -5.4000 0.2200 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (2751) R548537 > (2751) C12H22ClNO2 > (2751) 247.764923095703 > (2751) > (2751) 35 > (2751) G > (2751) 5 > (2751) MyriaScreenII > (2751) http://myriascreen.com/ > (2751) C1CCCC(C1C(=O)O)N1CCCCC1.Cl > (2751) 2-piperidylcyclohexanecarboxylic acid, chloride > (2751) 3 > (2751) 4 > (2751) 2 > (2751) -4.00059938430786 > (2751) 3.46039628982544 > (2751) 2 > (2751) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 N 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -3.0000 0.0000 N 0 0 0 0 0 0 1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 3.0000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 9 1 0 3 4 1 0 3 6 1 0 4 5 3 0 6 7 1 0 6 13 1 0 7 8 2 0 7 11 1 0 8 9 1 0 8 10 1 0 11 12 3 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (2752) R548790 > (2752) C15H12ClN3 > (2752) 269.733184814453 > (2752) > (2752) 35 > (2752) H > (2752) 5 > (2752) MyriaScreenII > (2752) http://myriascreen.com/ > (2752) CC1=C(C#N)C(C(=C(N1)C)C#N)c1ccc(cc1)Cl > (2752) 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile > (2752) 3 > (2752) 4 > (2752) 0 > (2752) -4.11135721206665 > (2752) 3.28122186660767 > (2752) 0 > (2752) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 O 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.5000 0.0000 O 0 0 0 0 0 0 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 10 11 1 0 10 19 1 0 11 12 2 0 11 15 1 0 12 13 1 0 12 14 1 0 15 16 2 0 15 17 1 0 17 18 1 0 19 20 1 0 19 21 1 0 M END > (2753) R548839 > (2753) C17H25NO3 > (2753) 291.390441894531 > (2753) > (2753) 35 > (2753) A > (2753) 6 > (2753) MyriaScreenII > (2753) http://myriascreen.com/ > (2753) C12=C(C(=O)CC(C2)(C)C)C(C(=C(N1)C)C(=O)OC)C(C)C > (2753) methyl 2,7,7-trimethyl-4-(methylethyl)-5-oxo-1,4,6,7,8-pentahydroquinoline-3-c arboxylate > (2753) 4 > (2753) 4 > (2753) 3 > (2753) -4.54611158370972 > (2753) 4.14283084869385 > (2753) 3 > (2753) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 N 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 N 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 Br 0 0 0 0 0 0 3.0300 -2.5000 0.0000 F 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 F 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 16 1 0 10 11 2 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (2754) R549118 > (2754) C15H9BrF2N2 > (2754) 335.150756835938 > (2754) > (2754) 35 > (2754) B > (2754) 6 > (2754) MyriaScreenII > (2754) http://myriascreen.com/ > (2754) c12c(c(ncc1)Nc1c(cc(cc1Br)F)F)cccc2 > (2754) (6-bromo-2,4-difluorophenyl)isoquinolylamine > (2754) 2 > (2754) 4 > (2754) 0 > (2754) -4.47049522399902 > (2754) 4.25149488449097 > (2754) 0 > (2754) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.0000 0.0000 C 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4600 0.0000 N 0 0 0 0 0 0 0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 1.4600 0.0000 N 0 0 0 0 0 0 0.4200 1.9400 0.0000 C 0 0 0 0 0 0 0.4200 2.9100 0.0000 C 0 0 0 0 0 0 -1.2600 2.9100 0.0000 C 0 0 0 0 0 0 -1.2600 1.9400 0.0000 C 0 0 0 0 0 0 1.2600 -1.4600 0.0000 C 0 0 0 0 0 0 1.2600 -2.4300 0.0000 C 0 0 0 0 0 0 2.1000 -2.9100 0.0000 C 0 0 0 0 0 0 2.9400 -2.4300 0.0000 C 0 0 0 0 0 0 2.9400 -1.4600 0.0000 C 0 0 0 0 0 0 2.1000 -0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 -1.4600 0.0000 C 0 0 0 0 0 0 -2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 -2.9400 0.0000 0.0000 C 0 0 0 0 0 0 -2.1000 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 12 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (2755) R549231 > (2755) C19H18N2 > (2755) 274.365386962891 > (2755) > (2755) 35 > (2755) C > (2755) 6 > (2755) MyriaScreenII > (2755) http://myriascreen.com/ > (2755) c12c(nc(cc1N1CCCC1)c1ccccc1)cccc2 > (2755) 2-phenyl-4-pyrrolidinylquinoline > (2755) 2 > (2755) 4 > (2755) 0 > (2755) -5.16080808639526 > (2755) 5.68174505233765 > (2755) 0 > (2755) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.0000 0.0000 C 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4600 0.0000 N 0 0 0 0 0 0 0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 1.4600 0.0000 N 0 0 0 0 0 0 0.4200 1.9400 0.0000 C 0 0 0 0 0 0 0.4200 2.9100 0.0000 C 0 0 0 0 0 0 -1.2600 2.9100 0.0000 C 0 0 0 0 0 0 -1.2600 1.9400 0.0000 C 0 0 0 0 0 0 1.2600 -1.4600 0.0000 C 0 0 0 0 0 0 1.2600 -2.4300 0.0000 C 0 0 0 0 0 0 2.1000 -2.9100 0.0000 C 0 0 0 0 0 0 2.9400 -2.4300 0.0000 C 0 0 0 0 0 0 2.9400 -1.4600 0.0000 C 0 0 0 0 0 0 2.1000 -0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 -1.4600 0.0000 C 0 0 0 0 0 0 -2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 -2.9400 0.0000 0.0000 C 0 0 0 0 0 0 -2.1000 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 12 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (2756) R549290 > (2756) C19H14N2 > (2756) 270.333648681641 > (2756) > (2756) 35 > (2756) D > (2756) 6 > (2756) MyriaScreenII > (2756) http://myriascreen.com/ > (2756) c12c(nc(cc1n1cccc1)c1ccccc1)cccc2 > (2756) 2-phenyl-4-pyrrolylquinoline > (2756) 2 > (2756) 4 > (2756) 0 > (2756) -5.18384790420532 > (2756) 5.84080457687378 > (2756) 0 > (2756) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.4400 2.0000 0.0000 C 0 0 0 0 0 0 -0.4400 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.2900 1.0000 0.0000 N 0 0 0 0 0 0 1.2900 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 N 0 0 0 0 0 0 -0.4400 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4400 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 O 0 0 0 0 0 0 1.2900 -2.0000 0.0000 C 0 0 0 0 0 0 1.2900 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.2100 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (2757) R549428 > (2757) C13H15BrN2O > (2757) 295.178985595703 > (2757) > (2757) 35 > (2757) E > (2757) 6 > (2757) MyriaScreenII > (2757) http://myriascreen.com/ > (2757) c12c(c(ncc1)N1CCOCC1)cccc2.Br > (2757) 4-isoquinolylmorpholine, bromide > (2757) 3 > (2757) 4 > (2757) 0 > (2757) -4.46038722991943 > (2757) 4.11824607849121 > (2757) 1 > (2757) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -5.2000 -0.2500 0.0000 C 0 0 0 0 0 0 -5.2000 -1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 N 0 0 0 0 0 0 -2.6000 0.2500 0.0000 S 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 S 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 4.3300 -1.7500 0.0000 C 0 0 0 0 0 0 5.2000 -1.2500 0.0000 C 0 0 0 0 0 0 5.2000 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.2500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (2758) R549460 > (2758) C17H15N3S2 > (2758) 325.458312988281 > (2758) > (2758) 35 > (2758) F > (2758) 6 > (2758) MyriaScreenII > (2758) http://myriascreen.com/ > (2758) c1cccc(n1)SCc1nc(ccc1)CSc1ccccn1 > (2758) 2-{[6-(2-pyridylthiomethyl)-2-pyridyl]methylthio}pyridine > (2758) 3 > (2758) 4 > (2758) 6 > (2758) -4.51836013793945 > (2758) 3.16653394699097 > (2758) 0 > (2758) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -3.7400 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9100 0.0000 0.0000 S 0 0 0 0 0 0 -2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 N 0 0 0 0 0 0 0.4100 0.0000 0.0000 C 0 0 0 0 0 0 1.2500 -0.4800 0.0000 S 0 0 0 0 0 0 2.0800 0.0000 0.0000 C 0 0 0 0 0 0 2.0800 0.9600 0.0000 C 0 0 0 0 0 0 0.4100 0.9600 0.0000 N 0 0 0 0 0 0 2.9100 1.4400 0.0000 C 0 0 0 0 0 0 3.7400 0.9600 0.0000 C 0 0 0 0 0 0 4.5700 1.4400 0.0000 O 0 0 0 0 0 0 3.7400 0.0000 0.0000 O 0 0 0 0 0 0 -1.2500 0.9600 0.0000 O 0 0 0 0 0 0 -4.5700 0.0000 0.0000 C 0 0 0 0 0 0 -3.7400 -1.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 17 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 M END > (2759) R549657 > (2759) C10H14N2O3S2 > (2759) 274.364837646484 > (2759) > (2759) 35 > (2759) G > (2759) 6 > (2759) MyriaScreenII > (2759) http://myriascreen.com/ > (2759) C(SCC(Nc1scc(n1)CC(O)=O)=O)(C)C > (2759) 2-{2-[2-(methylethylthio)acetylamino]-1,3-thiazol-4-yl}acetic acid > (2759) 5 > (2759) 4 > (2759) 6 > (2759) -3.61530947685242 > (2759) 2.23278307914734 > (2759) 3 > (2759) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.9000 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 S 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 N 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 Br 0 0 0 0 0 0 0.4300 -1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 18 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (2760) R550132 > (2760) C14H12BrNOS > (2760) 322.225433349609 > (2760) > (2760) 35 > (2760) H > (2760) 6 > (2760) MyriaScreenII > (2760) http://myriascreen.com/ > (2760) c1ccc(cc1)SCC(Nc1ccccc1Br)=O > (2760) N-(2-bromophenyl)-2-phenylthioacetamide > (2760) 2 > (2760) 4 > (2760) 2 > (2760) -4.7352032661438 > (2760) 5.29973649978638 > (2760) 1 > (2760) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -4.3400 2.7900 0.0000 C 0 0 0 0 0 0 -3.4700 3.3000 0.0000 C 0 0 0 0 0 0 -2.6000 2.8000 0.0000 C 0 0 0 0 0 0 -2.5900 1.8000 0.0000 C 0 0 0 0 0 0 -3.4600 1.2900 0.0000 C 0 0 0 0 0 0 -4.3300 1.7900 0.0000 C 0 0 0 0 0 0 -1.7300 1.3000 0.0000 C 0 0 0 0 0 0 -1.7300 0.3000 0.0000 O 0 0 0 0 0 0 -0.8600 1.8000 0.0000 C 0 0 0 0 0 0 0.0100 1.3000 0.0000 C 0 0 0 0 0 0 0.8700 1.8100 0.0000 N 0 0 0 0 0 0 1.7400 1.3100 0.0000 C 0 0 0 0 0 0 1.7400 0.3100 0.0000 C 0 0 0 0 0 0 2.6000 -0.1900 0.0000 C 0 0 0 0 0 0 3.4700 0.3100 0.0000 C 0 0 0 0 0 0 3.4600 1.3200 0.0000 C 0 0 0 0 0 0 2.6000 1.8100 0.0000 C 0 0 0 0 0 0 4.3300 -0.1800 0.0000 F 0 0 0 0 0 0 0.0100 0.3000 0.0000 C 0 0 0 0 0 0 -0.8600 -0.1900 0.0000 C 0 0 0 0 0 0 -0.8600 -1.1900 0.0000 C 0 0 0 0 0 0 0.0100 -1.6900 0.0000 C 0 0 0 0 0 0 0.8800 -1.1900 0.0000 C 0 0 0 0 0 0 0.8700 -0.1900 0.0000 C 0 0 0 0 0 0 0.0100 -2.6900 0.0000 C 0 0 0 0 0 0 -0.9600 -2.9500 0.0000 C 0 0 0 0 0 0 0.8000 -3.3000 0.0000 C 0 0 0 0 0 0 -0.7800 -2.0800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 19 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > (2761) ST070835 > (2761) C25H26FNO > (2761) 375.485992431641 > (2761) > (2761) 35 > (2761) A > (2761) 7 > (2761) MyriaScreenII > (2761) http://myriascreen.com/ > (2761) c1ccc(cc1)C(=O)CC(Nc1ccc(cc1)F)c1ccc(cc1)C(C)(C)C > (2761) 3-[4-(tert-butyl)phenyl]-3-[(4-fluorophenyl)amino]-1-phenylpropan-1-one > (2761) 2 > (2761) 3 > (2761) 3 > (2761) -6.03171014785767 > (2761) 7.44282007217407 > (2761) 1 > (2761) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -3.9000 2.8000 0.0000 C 0 0 0 0 0 0 -3.9000 1.8000 0.0000 C 0 0 0 0 0 0 -3.0300 1.3000 0.0000 C 0 0 0 0 0 0 -2.1600 1.8000 0.0000 C 0 0 0 0 0 0 -2.1700 2.8100 0.0000 C 0 0 0 0 0 0 -3.0300 3.3000 0.0000 C 0 0 0 0 0 0 -1.2900 1.3000 0.0000 C 0 0 0 0 0 0 -1.2900 0.3000 0.0000 O 0 0 0 0 0 0 -0.4300 1.8000 0.0000 C 0 0 0 0 0 0 0.4400 1.3000 0.0000 C 0 0 0 0 0 0 1.3000 1.8100 0.0000 N 0 0 0 0 0 0 2.1700 1.3100 0.0000 C 0 0 0 0 0 0 2.1700 0.3100 0.0000 C 0 0 0 0 0 0 3.0400 -0.1900 0.0000 C 0 0 0 0 0 0 3.9000 0.3100 0.0000 C 0 0 0 0 0 0 3.9000 1.3200 0.0000 C 0 0 0 0 0 0 3.0300 1.8100 0.0000 C 0 0 0 0 0 0 4.7600 -0.1800 0.0000 Cl 0 0 0 0 0 0 0.4400 0.3000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.1900 0.0000 C 0 0 0 0 0 0 -0.4300 -1.1900 0.0000 C 0 0 0 0 0 0 0.4400 -1.6900 0.0000 C 0 0 0 0 0 0 1.3100 -1.1900 0.0000 C 0 0 0 0 0 0 1.3000 -0.1900 0.0000 C 0 0 0 0 0 0 0.4400 -2.6900 0.0000 C 0 0 0 0 0 0 -0.5300 -2.9500 0.0000 C 0 0 0 0 0 0 1.2400 -3.3000 0.0000 C 0 0 0 0 0 0 -0.3500 -2.0800 0.0000 C 0 0 0 0 0 0 -4.7600 3.3000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 29 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 19 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > (2762) ST070836 > (2762) C26H28ClNO > (2762) 405.967163085938 > (2762) > (2762) 35 > (2762) B > (2762) 7 > (2762) MyriaScreenII > (2762) http://myriascreen.com/ > (2762) c1(ccc(cc1)C(=O)CC(Nc1ccc(cc1)Cl)c1ccc(cc1)C(C)(C)C)C > (2762) 3-[4-(tert-butyl)phenyl]-3-[(4-chlorophenyl)amino]-1-(4-methylphenyl)propan-1- one > (2762) 2 > (2762) 3 > (2762) 3 > (2762) -6.47405385971069 > (2762) 8.41652011871338 > (2762) 1 > (2762) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -3.4700 2.7900 0.0000 C 0 0 0 0 0 0 -2.6100 3.2900 0.0000 C 0 0 0 0 0 0 -1.7400 2.8000 0.0000 C 0 0 0 0 0 0 -1.7300 1.8000 0.0000 C 0 0 0 0 0 0 -2.6000 1.2900 0.0000 C 0 0 0 0 0 0 -3.4700 1.7900 0.0000 C 0 0 0 0 0 0 -0.8600 1.3000 0.0000 C 0 0 0 0 0 0 -0.8600 0.3000 0.0000 O 0 0 0 0 0 0 0.0000 1.8000 0.0000 C 0 0 0 0 0 0 0.8700 1.3000 0.0000 C 0 0 0 0 0 0 1.7300 1.8100 0.0000 N 0 0 0 0 0 0 2.6000 1.3100 0.0000 C 0 0 0 0 0 0 2.6000 0.3100 0.0000 C 0 0 0 0 0 0 3.4600 -0.1900 0.0000 C 0 0 0 0 0 0 4.3300 0.3100 0.0000 C 0 0 0 0 0 0 4.3300 1.3200 0.0000 C 0 0 0 0 0 0 3.4600 1.8100 0.0000 C 0 0 0 0 0 0 0.8700 0.3000 0.0000 C 0 0 0 0 0 0 0.0000 -0.1900 0.0000 C 0 0 0 0 0 0 0.0000 -1.1900 0.0000 C 0 0 0 0 0 0 0.8700 -1.6900 0.0000 C 0 0 0 0 0 0 1.7400 -1.1900 0.0000 C 0 0 0 0 0 0 1.7300 -0.1900 0.0000 C 0 0 0 0 0 0 0.8700 -2.6900 0.0000 C 0 0 0 0 0 0 -0.1000 -2.9500 0.0000 C 0 0 0 0 0 0 1.6700 -3.3000 0.0000 C 0 0 0 0 0 0 0.0800 -2.0800 0.0000 C 0 0 0 0 0 0 -4.3400 3.2800 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 18 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > (2763) ST070837 > (2763) C25H26FNO > (2763) 375.485992431641 > (2763) > (2763) 35 > (2763) C > (2763) 7 > (2763) MyriaScreenII > (2763) http://myriascreen.com/ > (2763) c1(ccc(cc1)C(=O)CC(Nc1ccccc1)c1ccc(cc1)C(C)(C)C)F > (2763) 3-[4-(tert-butyl)phenyl]-1-(4-fluorophenyl)-3-(phenylamino)propan-1-one > (2763) 2 > (2763) 3 > (2763) 3 > (2763) -5.99636077880859 > (2763) 7.32466650009155 > (2763) 1 > (2763) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -3.0200 0.3500 0.0000 C 0 0 0 0 0 0 -3.0200 -0.6500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.1500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.6500 0.0000 C 0 0 0 0 0 0 -1.3000 0.3500 0.0000 C 0 0 0 0 0 0 -2.1600 0.8500 0.0000 C 0 0 0 0 0 0 -0.3400 0.6600 0.0000 C 0 0 0 0 0 0 0.2500 -0.1500 0.0000 C 0 0 0 0 0 0 -0.3400 -0.9600 0.0000 N 0 0 0 0 0 0 -0.0300 -1.9100 0.0000 C 0 0 0 0 0 0 0.9400 -2.1200 0.0000 C 0 0 0 0 0 0 1.6000 -1.3800 0.0000 C 0 0 0 0 0 0 2.5800 -1.5800 0.0000 C 0 0 0 0 0 0 2.8900 -2.5300 0.0000 C 0 0 0 0 0 0 2.2200 -3.2700 0.0000 C 0 0 0 0 0 0 1.2400 -3.0600 0.0000 C 0 0 0 0 0 0 0.5700 -3.8000 0.0000 Cl 0 0 0 0 0 0 1.2400 -0.1500 0.0000 O 0 0 0 0 0 0 -1.3100 0.9300 0.0000 S 0 0 0 0 0 0 -1.3600 1.9300 0.0000 C 0 0 0 0 0 0 -0.4200 2.2900 0.0000 C 0 0 0 0 0 0 0.2100 1.5000 0.0000 N 0 0 0 0 0 0 0.9200 2.2100 0.0000 C 0 0 0 0 0 0 1.8800 1.9500 0.0000 C 0 0 0 0 0 0 2.5900 2.6600 0.0000 C 0 0 0 0 0 0 2.3200 3.6300 0.0000 C 0 0 0 0 0 0 1.3500 3.8800 0.0000 C 0 0 0 0 0 0 0.6500 3.1700 0.0000 C 0 0 0 0 0 0 3.0200 4.3400 0.0000 C 0 0 0 0 0 0 -0.3200 2.6400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 19 1 0 7 22 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 30 2 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 29 1 0 27 28 2 0 M END > (2764) ST070842 > (2764) C24H19ClN2O2S > (2764) 434.945831298828 > (2764) > (2764) 35 > (2764) D > (2764) 7 > (2764) MyriaScreenII > (2764) http://myriascreen.com/ > (2764) c1ccc2N(C(C3(c2c1)SCC(=O)N3c1ccc(cc1)C)=O)Cc1ccccc1Cl > (2764) 6-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)spiro[1,3-thiazolidine-2,3'-indol ine]-4,7-dione > (2764) 4 > (2764) 3 > (2764) 2 > (2764) -5.97576522827148 > (2764) 6.40891170501709 > (2764) 2 > (2764) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -3.2000 1.3400 0.0000 C 0 0 0 0 0 0 -3.2000 0.3400 0.0000 C 0 0 0 0 0 0 -2.3300 -0.1600 0.0000 C 0 0 0 0 0 0 -1.4600 0.3400 0.0000 C 0 0 0 0 0 0 -1.4700 1.3400 0.0000 C 0 0 0 0 0 0 -2.3300 1.8400 0.0000 C 0 0 0 0 0 0 -0.5100 1.6600 0.0000 C 0 0 0 0 0 0 0.0800 0.8500 0.0000 C 0 0 0 0 0 0 -0.5000 0.0300 0.0000 N 0 0 0 0 0 0 -0.1900 -0.9200 0.0000 C 0 0 0 0 0 0 -0.8500 -1.6600 0.0000 C 0 0 0 0 0 0 -1.8300 -1.4600 0.0000 C 0 0 0 0 0 0 -2.4900 -2.2000 0.0000 C 0 0 0 0 0 0 -2.1800 -3.1500 0.0000 C 0 0 0 0 0 0 -1.1900 -3.3500 0.0000 C 0 0 0 0 0 0 -0.5300 -2.6000 0.0000 C 0 0 0 0 0 0 1.0800 0.8500 0.0000 C 0 0 0 0 0 0 -0.2100 2.6100 0.0000 C 0 0 0 0 0 0 0.7700 2.8300 0.0000 O 0 0 0 0 0 0 1.4400 2.0900 0.0000 C 0 0 0 0 0 0 2.4100 2.3000 0.0000 C 0 0 0 0 0 0 3.0900 1.5600 0.0000 O 0 0 0 0 0 0 4.0600 1.7800 0.0000 C 0 0 0 0 0 0 -0.8800 3.3500 0.0000 O 0 0 0 0 0 0 -4.0600 1.8400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 18 1 0 8 9 1 0 8 17 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 1 0 18 24 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (2765) ST070851 > (2765) C20H21NO4 > (2765) 339.391082763672 > (2765) > (2765) 35 > (2765) E > (2765) 7 > (2765) MyriaScreenII > (2765) http://myriascreen.com/ > (2765) c1(ccc2n(c(C)c(C(OCCOC)=O)c2c1)Cc1ccccc1)O > (2765) 2-methoxyethyl 5-hydroxy-2-methyl-1-benzylindole-3-carboxylate > (2765) 5 > (2765) 4 > (2765) 7 > (2765) -5.00308227539063 > (2765) 4.95921993255615 > (2765) 4 > (2765) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.2300 0.3200 0.0000 C 0 0 0 0 0 0 0.5800 -0.2600 0.0000 N 0 0 0 0 0 0 1.3900 0.3200 0.0000 C 0 0 0 0 0 0 1.0800 1.2700 0.0000 C 0 0 0 0 0 0 0.0800 1.2700 0.0000 C 0 0 0 0 0 0 2.3400 0.0100 0.0000 C 0 0 0 0 0 0 3.0900 0.6800 0.0000 C 0 0 0 0 0 0 4.0400 0.3700 0.0000 C 0 0 0 0 0 0 4.2500 -0.6100 0.0000 O 0 0 0 0 0 0 4.7800 1.0400 0.0000 O 0 0 0 0 0 0 -1.1800 0.0100 0.0000 C 0 0 0 0 0 0 -1.9300 0.6800 0.0000 C 0 0 0 0 0 0 -2.8700 0.3700 0.0000 C 0 0 0 0 0 0 -3.0800 -0.6100 0.0000 C 0 0 0 0 0 0 -2.3300 -1.2700 0.0000 C 0 0 0 0 0 0 -1.3900 -0.9600 0.0000 C 0 0 0 0 0 0 -4.0300 -0.9200 0.0000 O 0 0 0 0 0 0 -4.7800 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 M END > (2766) ST070889 > (2766) C14H15NO3 > (2766) 245.278045654297 > (2766) > (2766) 35 > (2766) F > (2766) 7 > (2766) MyriaScreenII > (2766) http://myriascreen.com/ > (2766) c1([nH]c(CCC(=O)O)cc1)c1ccc(cc1)OC > (2766) 3-[5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid > (2766) 4 > (2766) 4 > (2766) 4 > (2766) -3.72549939155579 > (2766) 2.75182294845581 > (2766) 3 > (2766) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -0.7700 -1.0700 0.0000 C 0 0 0 0 0 0 -1.7200 -1.3200 0.0000 C 0 0 0 0 0 0 -1.9700 -2.2700 0.0000 C 0 0 0 0 0 0 -2.9200 -2.5600 0.0000 C 0 0 0 0 0 0 -3.6300 -1.8200 0.0000 C 0 0 0 0 0 0 -3.3800 -0.8600 0.0000 C 0 0 0 0 0 0 -2.4300 -0.6200 0.0000 C 0 0 0 0 0 0 -4.6500 -2.0600 0.0000 O 0 0 0 0 0 0 -4.9300 -3.0100 0.0000 C 0 0 0 0 0 0 -5.8800 -3.2600 0.0000 C 0 0 0 0 0 0 -6.1600 -4.1700 0.0000 C 0 0 0 0 0 0 -7.1100 -4.4200 0.0000 C 0 0 0 0 0 0 0.0400 -1.7100 0.0000 N 0 0 0 0 0 0 0.8500 -1.1500 0.0000 N 0 0 0 0 0 0 0.6000 -0.1900 0.0000 N 0 0 0 0 0 0 -0.3900 -0.1200 0.0000 N 0 0 0 0 0 0 1.8300 -1.5000 0.0000 C 0 0 0 0 0 0 2.5700 -0.8000 0.0000 C 0 0 0 0 0 0 3.5200 -1.1500 0.0000 N 0 0 0 0 0 0 4.2900 -0.4700 0.0000 C 0 0 0 0 0 0 4.3300 0.5100 0.0000 N 0 0 0 0 0 0 5.2800 0.7900 0.0000 C 0 0 0 0 0 0 5.8100 -0.0200 0.0000 C 0 0 0 0 0 0 5.2100 -0.8300 0.0000 S 0 0 0 0 0 0 5.7000 1.6700 0.0000 C 0 0 0 0 0 0 6.6900 1.7400 0.0000 C 0 0 0 0 0 0 7.1100 2.6600 0.0000 C 0 0 0 0 0 0 6.5500 3.5000 0.0000 C 0 0 0 0 0 0 5.5300 3.4000 0.0000 C 0 0 0 0 0 0 5.1100 2.4800 0.0000 C 0 0 0 0 0 0 6.9700 4.4200 0.0000 Cl 0 0 0 0 0 0 2.4000 0.1900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 16 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 18 19 1 0 18 32 2 0 19 20 1 0 20 21 2 0 20 24 1 0 21 22 1 0 22 23 2 0 22 25 1 0 23 24 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 28 31 1 0 29 30 2 0 M END > (2767) ST070966 > (2767) C22H21ClN6O2S > (2767) 468.966674804688 > (2767) > (2767) 35 > (2767) G > (2767) 7 > (2767) MyriaScreenII > (2767) http://myriascreen.com/ > (2767) c1(c2ccc(OCCCC)cc2)nn(CC(Nc2nc(c3ccc(Cl)cc3)cs2)=O)nn1 > (2767) 2-[5-(4-butoxyphenyl)(1,2,3,4-tetraazol-2-yl)]-N-[4-(4-chlorophenyl)(1,3-thiaz ol-2-yl)]acetamide > (2767) 8 > (2767) 4 > (2767) 5 > (2767) -5.53407144546509 > (2767) 5.00336742401123 > (2767) 2 > (2767) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 36 0 0 0 0 0 0 0 0999 V2000 -2.2000 -0.2800 0.0000 C 0 0 0 0 0 0 -1.2100 1.0300 0.0000 C 0 0 0 0 0 0 -1.1000 0.1700 0.0000 C 0 0 0 0 0 0 -2.5200 -2.0800 0.0000 C 0 0 0 0 0 0 -1.6500 -1.7400 0.0000 C 0 0 0 0 0 0 -1.5200 -0.8700 0.0000 C 0 0 0 0 0 0 -0.6600 -0.5200 0.0000 C 0 0 0 0 0 0 0.0400 -1.1200 0.0000 C 0 0 0 0 0 0 -0.1300 -1.9800 0.0000 C 0 0 0 0 0 0 -0.9600 -2.3200 0.0000 C 0 0 0 0 0 0 -3.2200 -1.4900 0.0000 C 0 0 0 0 0 0 -3.0800 -0.6300 0.0000 C 0 0 0 0 0 0 -3.7700 -0.0700 0.0000 C 0 0 0 0 0 0 -4.5900 -0.4300 0.0000 C 0 0 0 0 0 0 -4.7700 -1.2800 0.0000 C 0 0 0 0 0 0 -4.0500 -1.8300 0.0000 C 0 0 0 0 0 0 -0.2700 -0.0100 0.0000 C 0 0 0 0 0 0 0.1800 0.7500 0.0000 N 0 0 0 0 0 0 -0.4100 1.4100 0.0000 C 0 0 0 0 0 0 -0.2400 2.3200 0.0000 O 0 0 0 0 0 0 1.1600 0.8600 0.0000 C 0 0 0 0 0 0 1.5500 1.7800 0.0000 C 0 0 0 0 0 0 2.5600 1.9000 0.0000 C 0 0 0 0 0 0 3.1600 1.1100 0.0000 C 0 0 0 0 0 0 2.7700 0.1800 0.0000 C 0 0 0 0 0 0 1.7600 0.0700 0.0000 C 0 0 0 0 0 0 4.1500 1.2500 0.0000 C 0 0 0 0 0 0 4.7900 0.4800 0.0000 O 0 0 0 0 0 0 4.5400 2.1500 0.0000 O 0 0 0 0 0 0 0.3400 -0.5800 0.0000 O 0 0 0 0 0 0 -2.8200 0.6700 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 12 1 0 1 31 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 11 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 17 30 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 24 27 1 0 25 26 1 0 27 28 1 0 27 29 2 0 M END > (2768) ST070992 > (2768) C25H16BrNO4 > (2768) 474.310394287109 > (2768) > (2768) 35 > (2768) H > (2768) 7 > (2768) MyriaScreenII > (2768) http://myriascreen.com/ > (2768) C12(C3C(C(c4c1cccc4)c1c2cccc1)C(=O)N(C3=O)c1ccc(C(O)=O)cc1)Br > (2768) 4-(1-bromo-16,19-dioxo-15-azahexacyclo[6.6.4.1<15,18>.0<1,17>.0<2,7>.0<9,14>]n onadeca-2,4,6,9(14),10,12-hexaen-15-yl)benzoic acid > (2768) 5 > (2768) 3 > (2768) 1 > (2768) -5.89298486709595 > (2768) 6.93497037887573 > (2768) 4 > (2768) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.6100 1.3200 0.0000 C 0 0 0 0 0 0 0.2100 0.7300 0.0000 N 0 0 0 0 0 0 1.0100 1.3200 0.0000 C 0 0 0 0 0 0 0.7100 2.2700 0.0000 C 0 0 0 0 0 0 -0.2900 2.2700 0.0000 C 0 0 0 0 0 0 1.9700 1.0100 0.0000 C 0 0 0 0 0 0 2.7100 1.6700 0.0000 C 0 0 0 0 0 0 3.6700 1.3700 0.0000 C 0 0 0 0 0 0 4.4100 2.0300 0.0000 O 0 0 0 0 0 0 3.8700 0.3800 0.0000 O 0 0 0 0 0 0 0.2100 -0.2700 0.0000 C 0 0 0 0 0 0 1.0700 -0.7700 0.0000 C 0 0 0 0 0 0 1.0700 -1.7700 0.0000 C 0 0 0 0 0 0 1.9400 -2.2700 0.0000 O 0 0 0 0 0 0 0.2100 -2.2700 0.0000 O 0 0 0 0 0 0 -1.5500 1.0100 0.0000 C 0 0 0 0 0 0 -1.7600 0.0400 0.0000 C 0 0 0 0 0 0 -2.7000 -0.2800 0.0000 C 0 0 0 0 0 0 -3.4600 0.3800 0.0000 C 0 0 0 0 0 0 -3.2500 1.3700 0.0000 C 0 0 0 0 0 0 -2.3000 1.6700 0.0000 C 0 0 0 0 0 0 -4.4100 0.0700 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 16 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 M END > (2769) ST070998 > (2769) C16H16ClNO4 > (2769) 321.760070800781 > (2769) > (2769) 35 > (2769) A > (2769) 8 > (2769) MyriaScreenII > (2769) http://myriascreen.com/ > (2769) c1(n(c(CCC(O)=O)cc1)CCC(O)=O)c1ccc(Cl)cc1 > (2769) 3-[5-(2-carboxyethyl)-2-(4-chlorophenyl)pyrrolyl]propanoic acid > (2769) 5 > (2769) 4 > (2769) 8 > (2769) -4.41996479034424 > (2769) 4.27859354019165 > (2769) 4 > (2769) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.5100 1.0600 0.0000 C 0 0 0 0 0 0 0.3100 0.4800 0.0000 N 0 0 0 0 0 0 1.1100 1.0600 0.0000 C 0 0 0 0 0 0 0.8100 2.0200 0.0000 C 0 0 0 0 0 0 -0.1900 2.0200 0.0000 C 0 0 0 0 0 0 2.0700 0.7500 0.0000 C 0 0 0 0 0 0 2.8100 1.4200 0.0000 C 0 0 0 0 0 0 3.7700 1.1100 0.0000 C 0 0 0 0 0 0 4.5100 1.7800 0.0000 O 0 0 0 0 0 0 3.9800 0.1300 0.0000 O 0 0 0 0 0 0 0.3100 -0.5200 0.0000 C 0 0 0 0 0 0 1.1700 -1.0200 0.0000 C 0 0 0 0 0 0 1.1700 -2.0200 0.0000 C 0 0 0 0 0 0 -1.4500 0.7500 0.0000 C 0 0 0 0 0 0 -2.1900 1.4200 0.0000 C 0 0 0 0 0 0 -3.1500 1.1100 0.0000 C 0 0 0 0 0 0 -3.3600 0.1300 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5200 0.0000 C 0 0 0 0 0 0 -1.6600 -0.2200 0.0000 C 0 0 0 0 0 0 -4.3000 -0.1800 0.0000 O 0 0 0 0 0 0 -4.5100 -1.1600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 11 12 1 0 12 13 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 M END > (2770) ST070999 > (2770) C17H19NO3 > (2770) 285.342803955078 > (2770) > (2770) 35 > (2770) B > (2770) 8 > (2770) MyriaScreenII > (2770) http://myriascreen.com/ > (2770) c1(n(c(CCC(O)=O)cc1)CC=C)c1ccc(OC)cc1 > (2770) 3-[5-(4-methoxyphenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid > (2770) 4 > (2770) 4 > (2770) 6 > (2770) -4.67491006851196 > (2770) 4.82333135604858 > (2770) 3 > (2770) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.0800 1.0600 0.0000 C 0 0 0 0 0 0 -0.2700 0.4800 0.0000 N 0 0 0 0 0 0 0.5400 1.0600 0.0000 C 0 0 0 0 0 0 0.2300 2.0200 0.0000 C 0 0 0 0 0 0 -0.7700 2.0200 0.0000 C 0 0 0 0 0 0 1.4900 0.7500 0.0000 C 0 0 0 0 0 0 2.2300 1.4200 0.0000 C 0 0 0 0 0 0 3.1900 1.1100 0.0000 C 0 0 0 0 0 0 3.9300 1.7800 0.0000 O 0 0 0 0 0 0 3.3900 0.1300 0.0000 O 0 0 0 0 0 0 -0.2700 -0.5200 0.0000 C 0 0 0 0 0 0 -1.1300 -1.0200 0.0000 C 0 0 0 0 0 0 -1.1300 -2.0200 0.0000 C 0 0 0 0 0 0 -2.0300 0.7500 0.0000 C 0 0 0 0 0 0 -2.7700 1.4200 0.0000 C 0 0 0 0 0 0 -3.7200 1.1100 0.0000 C 0 0 0 0 0 0 -3.9300 0.1300 0.0000 C 0 0 0 0 0 0 -3.1700 -0.5400 0.0000 C 0 0 0 0 0 0 -2.2300 -0.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 11 12 1 0 12 13 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (2771) ST071007 > (2771) C16H19NO2 > (2771) 257.332397460938 > (2771) > (2771) 35 > (2771) C > (2771) 8 > (2771) MyriaScreenII > (2771) http://myriascreen.com/ > (2771) c1(n(c(CCC(O)=O)cc1)CCC)c1ccccc1 > (2771) 3-(5-phenyl-1-propylpyrrol-2-yl)propanoic acid > (2771) 3 > (2771) 4 > (2771) 6 > (2771) -4.71911573410034 > (2771) 5.32000541687012 > (2771) 2 > (2771) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.5100 1.0600 0.0000 C 0 0 0 0 0 0 0.3100 0.4800 0.0000 N 0 0 0 0 0 0 1.1100 1.0600 0.0000 C 0 0 0 0 0 0 0.8100 2.0200 0.0000 C 0 0 0 0 0 0 -0.1900 2.0200 0.0000 C 0 0 0 0 0 0 2.0700 0.7600 0.0000 C 0 0 0 0 0 0 2.8100 1.4200 0.0000 C 0 0 0 0 0 0 3.7700 1.1200 0.0000 C 0 0 0 0 0 0 4.5100 1.7900 0.0000 O 0 0 0 0 0 0 3.9700 0.1300 0.0000 O 0 0 0 0 0 0 0.3100 -0.5200 0.0000 C 0 0 0 0 0 0 -0.5600 -1.0200 0.0000 C 0 0 0 0 0 0 -0.5600 -2.0200 0.0000 C 0 0 0 0 0 0 -1.4500 0.7600 0.0000 C 0 0 0 0 0 0 -1.6600 -0.2100 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5300 0.0000 C 0 0 0 0 0 0 -3.3600 0.1300 0.0000 C 0 0 0 0 0 0 -3.1500 1.1200 0.0000 C 0 0 0 0 0 0 -2.2000 1.4200 0.0000 C 0 0 0 0 0 0 -4.3000 -0.1800 0.0000 O 0 0 0 0 0 0 -4.5100 -1.1500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 11 12 1 0 12 13 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 1 0 M END > (2772) ST071009 > (2772) C17H21NO3 > (2772) 287.358673095703 > (2772) > (2772) 35 > (2772) D > (2772) 8 > (2772) MyriaScreenII > (2772) http://myriascreen.com/ > (2772) c1(n(c(CCC(O)=O)cc1)CCC)c1ccc(OC)cc1 > (2772) 3-[5-(4-methoxyphenyl)-1-propylpyrrol-2-yl]propanoic acid > (2772) 4 > (2772) 4 > (2772) 6 > (2772) -4.74957132339478 > (2772) 5.03496932983398 > (2772) 3 > (2772) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.0800 0.6300 0.0000 N 0 0 0 0 0 0 -1.0700 0.6500 0.0000 C 0 0 0 0 0 0 -1.3700 1.6100 0.0000 C 0 0 0 0 0 0 -0.5500 2.1800 0.0000 C 0 0 0 0 0 0 0.2500 1.5800 0.0000 C 0 0 0 0 0 0 1.2100 1.8600 0.0000 C 0 0 0 0 0 0 1.9400 1.1800 0.0000 C 0 0 0 0 0 0 2.8800 1.4700 0.0000 C 0 0 0 0 0 0 3.1100 2.4300 0.0000 O 0 0 0 0 0 0 3.6100 0.7800 0.0000 O 0 0 0 0 0 0 -1.7100 -0.1200 0.0000 C 0 0 0 0 0 0 -2.7000 0.0500 0.0000 C 0 0 0 0 0 0 -3.3300 -0.7300 0.0000 C 0 0 0 0 0 0 -2.9800 -1.6600 0.0000 C 0 0 0 0 0 0 -2.0000 -1.8200 0.0000 C 0 0 0 0 0 0 -1.3600 -1.0500 0.0000 C 0 0 0 0 0 0 -3.6100 -2.4300 0.0000 C 0 0 0 0 0 0 0.5000 -0.2000 0.0000 C 0 0 0 0 0 0 0.0800 -1.1200 0.0000 C 0 0 0 0 0 0 0.6500 -1.9300 0.0000 O 0 0 0 0 0 0 0.2400 -2.8600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (2773) ST071019 > (2773) C17H21NO3 > (2773) 287.358673095703 > (2773) > (2773) 35 > (2773) E > (2773) 8 > (2773) MyriaScreenII > (2773) http://myriascreen.com/ > (2773) n1(c(ccc1CCC(=O)O)c1ccc(cc1)C)CCOC > (2773) 3-[1-(2-methoxyethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid > (2773) 4 > (2773) 4 > (2773) 7 > (2773) -4.55965375900269 > (2773) 4.33419609069824 > (2773) 3 > (2773) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.4000 -0.2500 0.0000 N 0 0 0 0 0 0 -0.3800 -1.2400 0.0000 C 0 0 0 0 0 0 -1.2300 -1.7700 0.0000 C 0 0 0 0 0 0 -1.2100 -2.7700 0.0000 C 0 0 0 0 0 0 -0.3400 -3.2400 0.0000 C 0 0 0 0 0 0 0.5300 -2.7300 0.0000 C 0 0 0 0 0 0 0.4900 -1.7300 0.0000 C 0 0 0 0 0 0 -0.3200 -4.2500 0.0000 O 0 0 0 0 0 0 -1.2100 -4.7600 0.0000 C 0 0 0 0 0 0 -1.2700 0.2400 0.0000 C 0 0 0 0 0 0 -1.2700 1.2500 0.0000 C 0 0 0 0 0 0 -0.4100 1.7600 0.0000 N 0 0 0 0 0 0 0.4600 1.2500 0.0000 C 0 0 0 0 0 0 0.4600 0.2800 0.0000 C 0 0 0 0 0 0 -0.4200 2.7500 0.0000 C 0 0 0 0 0 0 0.4500 3.2600 0.0000 C 0 0 0 0 0 0 0.4200 4.2600 0.0000 C 0 0 0 0 0 0 -0.4500 4.7500 0.0000 O 0 0 0 0 0 0 1.2700 4.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 2 0 M END > (2774) ST071046 > (2774) C14H20N2O3 > (2774) 264.324493408203 > (2774) 2 HCl > (2774) 35 > (2774) F > (2774) 8 > (2774) MyriaScreenII > (2774) http://myriascreen.com/ > (2774) N1(c2ccc(OC)cc2)CCN(CCC(O)=O)CC1 > (2774) 3-[4-(4-methoxyphenyl)piperazinyl]propanoic acid > (2774) 5 > (2774) 4 > (2774) 3 > (2774) -3.60678243637085 > (2774) 1.65668630599976 > (2774) 3 > (2774) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.2500 0.0000 N 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -0.4400 2.7500 0.0000 C 0 0 0 0 0 0 0.4300 3.2500 0.0000 C 0 0 0 0 0 0 1.2900 2.7600 0.0000 C 0 0 0 0 0 0 1.2900 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 2.1600 3.2600 0.0000 Cl 0 0 0 0 0 0 -2.1600 -0.2600 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2600 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7600 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2600 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2600 0.0000 C 0 0 0 0 0 0 -1.3000 -2.7600 0.0000 C 0 0 0 0 0 0 -2.1600 -3.2500 0.0000 O 0 0 0 0 0 0 -0.4300 -3.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 14 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 1 0 15 17 2 0 M END > (2775) ST071050 > (2775) C13H16ClNO2 > (2775) 253.728286743164 > (2775) > (2775) 35 > (2775) G > (2775) 8 > (2775) MyriaScreenII > (2775) http://myriascreen.com/ > (2775) N1(Cc2ccc(Cl)cc2)CCC(C(O)=O)CC1 > (2775) 1-[(4-chlorophenyl)methyl]piperidine-4-carboxylic acid > (2775) 3 > (2775) 4 > (2775) 2 > (2775) -3.87532782554626 > (2775) 3.00297880172729 > (2775) 2 > (2775) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 1.2700 0.2800 0.0000 C 0 0 0 0 0 0 2.1400 -0.2400 0.0000 C 0 0 0 0 0 0 2.1400 -1.2200 0.0000 C 0 0 0 0 0 0 3.0300 -1.7100 0.0000 N 0 0 0 0 0 0 1.2700 -1.7100 0.0000 O 0 0 0 0 0 0 0.4100 -1.2200 0.0000 C 0 0 0 0 0 0 -0.4600 -1.7100 0.0000 C 0 0 0 0 0 0 3.0300 0.2800 0.0000 C 0 0 0 0 0 0 3.8900 0.8300 0.0000 N 0 0 0 0 0 0 1.2700 1.2600 0.0000 C 0 0 0 0 0 0 2.1400 1.7500 0.0000 C 0 0 0 0 0 0 2.1400 2.7600 0.0000 C 0 0 0 0 0 0 1.2700 3.2500 0.0000 C 0 0 0 0 0 0 0.4100 2.7600 0.0000 C 0 0 0 0 0 0 0.4100 1.7500 0.0000 C 0 0 0 0 0 0 -0.4600 0.2800 0.0000 C 0 0 0 0 0 0 -0.4600 1.2600 0.0000 O 0 0 0 0 0 0 -1.3300 -0.2400 0.0000 O 0 0 0 0 0 0 -1.3300 -1.2600 0.0000 C 0 0 0 0 0 0 -2.1900 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1900 -2.7200 0.0000 C 0 0 0 0 0 0 -3.0600 -3.2500 0.0000 C 0 0 0 0 0 0 -3.9300 -2.7200 0.0000 C 0 0 0 0 0 0 -3.9300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0600 -1.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 17 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 3 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 M END > (2776) ST071115 > (2776) C21H18N2O3 > (2776) 346.385589599609 > (2776) > (2776) 35 > (2776) H > (2776) 8 > (2776) MyriaScreenII > (2776) http://myriascreen.com/ > (2776) C=1(C(C(C#N)=C(OC1C)N)c1ccccc1)C(OCc1ccccc1)=O > (2776) phenylmethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate > (2776) 5 > (2776) 4 > (2776) 3 > (2776) -4.73177051544189 > (2776) 4.02618885040283 > (2776) 3 > (2776) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -0.3700 -0.9700 0.0000 C 0 0 0 0 0 0 0.5000 -0.5000 0.0000 C 0 0 0 0 0 0 1.3700 -0.9700 0.0000 C 0 0 0 0 0 0 1.3700 -1.9600 0.0000 C 0 0 0 0 0 0 2.2000 -2.4800 0.0000 N 0 0 0 0 0 0 0.5000 -2.4300 0.0000 O 0 0 0 0 0 0 -0.3700 -1.9600 0.0000 C 0 0 0 0 0 0 -1.2300 -2.4600 0.0000 C 0 0 0 0 0 0 -2.1100 -1.9700 0.0000 O 0 0 0 0 0 0 -2.9800 -2.4600 0.0000 C 0 0 0 0 0 0 2.2400 -0.4400 0.0000 C 0 0 0 0 0 0 3.1100 0.0300 0.0000 N 0 0 0 0 0 0 0.5000 0.5000 0.0000 C 0 0 0 0 0 0 1.3700 1.0200 0.0000 C 0 0 0 0 0 0 1.3700 2.0100 0.0000 C 0 0 0 0 0 0 0.5000 2.4800 0.0000 C 0 0 0 0 0 0 -0.3700 2.0100 0.0000 C 0 0 0 0 0 0 -0.3700 1.0200 0.0000 C 0 0 0 0 0 0 2.2400 0.5000 0.0000 F 0 0 0 0 0 0 -1.2400 -0.5000 0.0000 C 0 0 0 0 0 0 -2.0800 -1.0200 0.0000 O 0 0 0 0 0 0 -3.1100 -0.5800 0.0000 C 0 0 0 0 0 0 -1.2400 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 20 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 3 0 13 14 2 0 13 18 1 0 14 15 1 0 14 19 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 1 0 20 23 2 0 21 22 1 0 M END > (2777) ST071166 > (2777) C16H15FN2O4 > (2777) 318.304595947266 > (2777) > (2777) 35 > (2777) A > (2777) 9 > (2777) MyriaScreenII > (2777) http://myriascreen.com/ > (2777) C=1(C(C(C#N)=C(OC1COC)N)c1c(F)cccc1)C(=O)OC > (2777) methyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-(methoxymethyl)-4H-pyran-3-carboxy late > (2777) 6 > (2777) 4 > (2777) 5 > (2777) -3.68617224693298 > (2777) 1.46595335006714 > (2777) 4 > (2777) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.4500 -0.9700 0.0000 C 0 0 0 0 0 0 0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 1.2800 -0.9700 0.0000 C 0 0 0 0 0 0 1.2800 -1.9700 0.0000 C 0 0 0 0 0 0 2.1400 -2.5100 0.0000 N 0 0 0 0 0 0 0.4100 -2.4600 0.0000 O 0 0 0 0 0 0 -0.4500 -1.9700 0.0000 C 0 0 0 0 0 0 -1.3100 -2.5100 0.0000 C 0 0 0 0 0 0 2.1400 -0.4700 0.0000 C 0 0 0 0 0 0 3.0400 0.0200 0.0000 N 0 0 0 0 0 0 0.4100 0.5200 0.0000 C 0 0 0 0 0 0 1.2800 1.0200 0.0000 C 0 0 0 0 0 0 1.2800 2.0200 0.0000 C 0 0 0 0 0 0 0.4100 2.5100 0.0000 C 0 0 0 0 0 0 -0.4500 2.0200 0.0000 C 0 0 0 0 0 0 -0.4500 1.0200 0.0000 C 0 0 0 0 0 0 2.1400 0.5200 0.0000 Cl 0 0 0 0 0 0 -1.3100 -0.4700 0.0000 C 0 0 0 0 0 0 -2.1700 -0.9700 0.0000 O 0 0 0 0 0 0 -3.0400 -0.4700 0.0000 C 0 0 0 0 0 0 -1.3100 0.5200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 18 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 3 0 11 12 2 0 11 16 1 0 12 13 1 0 12 17 1 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 1 0 18 21 2 0 19 20 1 0 M END > (2778) ST071170 > (2778) C15H13ClN2O3 > (2778) 304.732604980469 > (2778) > (2778) 35 > (2778) B > (2778) 9 > (2778) MyriaScreenII > (2778) http://myriascreen.com/ > (2778) C=1(C(C(C#N)=C(OC1C)N)c1c(Cl)cccc1)C(=O)OC > (2778) methyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate > (2778) 5 > (2778) 4 > (2778) 3 > (2778) -4.00738668441772 > (2778) 2.76036143302917 > (2778) 3 > (2778) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.3900 -1.4500 0.0000 C 0 0 0 0 0 0 0.4600 -0.9600 0.0000 C 0 0 0 0 0 0 1.3100 -1.4500 0.0000 C 0 0 0 0 0 0 1.3100 -2.4300 0.0000 C 0 0 0 0 0 0 2.2000 -2.9700 0.0000 N 0 0 0 0 0 0 0.4600 -2.9200 0.0000 O 0 0 0 0 0 0 -0.3900 -2.4300 0.0000 C 0 0 0 0 0 0 -1.2500 -2.9200 0.0000 C 0 0 0 0 0 0 2.2300 -0.9100 0.0000 C 0 0 0 0 0 0 3.1100 -0.4200 0.0000 N 0 0 0 0 0 0 0.4600 0.0200 0.0000 C 0 0 0 0 0 0 1.3100 0.5200 0.0000 C 0 0 0 0 0 0 1.3100 1.5000 0.0000 C 0 0 0 0 0 0 0.4600 1.9900 0.0000 C 0 0 0 0 0 0 -0.3900 1.5000 0.0000 C 0 0 0 0 0 0 -0.3900 0.5200 0.0000 C 0 0 0 0 0 0 0.4600 2.9700 0.0000 Cl 0 0 0 0 0 0 2.1600 1.9900 0.0000 Cl 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 -1.2500 0.0700 0.0000 O 0 0 0 0 0 0 -2.1000 -1.4500 0.0000 O 0 0 0 0 0 0 -3.1100 -0.9100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 19 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 3 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 17 1 0 15 16 2 0 19 20 2 0 19 21 1 0 21 22 1 0 M END > (2779) ST071198 > (2779) C15H12Cl2N2O3 > (2779) 339.177368164063 > (2779) > (2779) 35 > (2779) C > (2779) 9 > (2779) MyriaScreenII > (2779) http://myriascreen.com/ > (2779) C=1(C(C(C#N)=C(OC1C)N)c1cc(Cl)c(cc1)Cl)C(=O)OC > (2779) methyl 6-amino-4-(3,4-dichlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate > (2779) 5 > (2779) 4 > (2779) 3 > (2779) -4.23169422149658 > (2779) 3.25002360343933 > (2779) 3 > (2779) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.1400 -1.9900 0.0000 C 0 0 0 0 0 0 -1.1400 -1.0100 0.0000 C 0 0 0 0 0 0 -0.3100 -0.5400 0.0000 C 0 0 0 0 0 0 0.5900 -1.0100 0.0000 C 0 0 0 0 0 0 0.5900 -1.9900 0.0000 C 0 0 0 0 0 0 1.4900 -2.4600 0.0000 N 0 0 0 0 0 0 -0.3100 -2.4600 0.0000 O 0 0 0 0 0 0 1.4900 -0.5400 0.0000 C 0 0 0 0 0 0 2.3600 -0.1200 0.0000 N 0 0 0 0 0 0 -0.2900 0.5400 0.0000 C 0 0 0 0 0 0 0.5500 1.0200 0.0000 C 0 0 0 0 0 0 0.5500 1.9600 0.0000 C 0 0 0 0 0 0 -0.2900 2.4600 0.0000 C 0 0 0 0 0 0 -1.1600 1.9600 0.0000 C 0 0 0 0 0 0 -1.1600 1.0200 0.0000 C 0 0 0 0 0 0 1.4400 0.5900 0.0000 O 0 0 0 0 0 0 2.6300 1.1300 0.0000 C 0 0 0 0 0 0 -2.0800 -0.6900 0.0000 C 0 0 0 0 0 0 -2.3700 0.2300 0.0000 C 0 0 0 0 0 0 -2.6300 -1.5200 0.0000 N 0 0 0 0 0 0 -2.0800 -2.3000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 21 2 0 2 3 1 0 2 18 2 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 1 0 10 15 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 M END > (2780) ST071204 > (2780) C15H14N4O2 > (2780) 282.301910400391 > (2780) > (2780) 35 > (2780) D > (2780) 9 > (2780) MyriaScreenII > (2780) http://myriascreen.com/ > (2780) c12c(C(c3c(OC)cccc3)C(=C(O1)N)C#N)c(C)[nH]n2 > (2780) 6-amino-4-(2-methoxyphenyl)-3-methyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile > (2780) 6 > (2780) 4 > (2780) 2 > (2780) -3.62207841873169 > (2780) 2.05036377906799 > (2780) 2 > (2780) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -0.8900 -0.2300 0.0000 C 0 0 0 0 0 0 -0.0200 0.2500 0.0000 C 0 0 0 0 0 0 0.8400 -0.2300 0.0000 C 0 0 0 0 0 0 0.8400 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7700 0.0000 N 0 0 0 0 0 0 -0.0200 -1.7300 0.0000 O 0 0 0 0 0 0 -0.8900 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7600 -1.7700 0.0000 C 0 0 0 0 0 0 -1.7600 -2.7600 0.0000 C 0 0 0 0 0 0 -2.6100 -3.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.2800 0.0000 C 0 0 0 0 0 0 2.6200 0.8000 0.0000 N 0 0 0 0 0 0 -0.0200 1.2400 0.0000 C 0 0 0 0 0 0 0.8300 1.7600 0.0000 C 0 0 0 0 0 0 0.8300 2.7400 0.0000 C 0 0 0 0 0 0 -0.0200 3.2500 0.0000 C 0 0 0 0 0 0 -0.8800 2.7400 0.0000 C 0 0 0 0 0 0 -0.8800 1.7600 0.0000 C 0 0 0 0 0 0 1.7000 1.2900 0.0000 Cl 0 0 0 0 0 0 -1.7600 0.2800 0.0000 C 0 0 0 0 0 0 -1.7600 1.2800 0.0000 O 0 0 0 0 0 0 -2.6200 1.7900 0.0000 C 0 0 0 0 0 0 -2.6200 2.7800 0.0000 C 0 0 0 0 0 0 -2.6200 -0.2300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 20 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 3 0 13 14 2 0 13 18 1 0 14 15 1 0 14 19 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 1 0 M END > (2781) ST071224 > (2781) C18H19ClN2O3 > (2781) 346.813232421875 > (2781) > (2781) 35 > (2781) E > (2781) 9 > (2781) MyriaScreenII > (2781) http://myriascreen.com/ > (2781) C=1(C(C(C#N)=C(OC1CCC)N)c1c(Cl)cccc1)C(=O)OCC > (2781) ethyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate > (2781) 5 > (2781) 4 > (2781) 6 > (2781) -4.70012331008911 > (2781) 4.25132465362549 > (2781) 3 > (2781) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -0.4200 -0.2700 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2600 0.0000 C 0 0 0 0 0 0 -1.2900 -1.7600 0.0000 C 0 0 0 0 0 0 -1.2900 -2.7500 0.0000 C 0 0 0 0 0 0 -2.1600 -3.2400 0.0000 O 0 0 0 0 0 0 -3.0000 -2.6700 0.0000 C 0 0 0 0 0 0 -0.4100 -3.2600 0.0000 O 0 0 0 0 0 0 0.4400 -1.7600 0.0000 O 0 0 0 0 0 0 1.3000 -1.2600 0.0000 C 0 0 0 0 0 0 1.3000 -0.2400 0.0000 C 0 0 0 0 0 0 0.4400 0.2500 0.0000 C 0 0 0 0 0 0 0.4400 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7600 0.0000 C 0 0 0 0 0 0 1.3000 2.7500 0.0000 C 0 0 0 0 0 0 0.4400 3.2600 0.0000 C 0 0 0 0 0 0 -0.4200 2.7500 0.0000 C 0 0 0 0 0 0 -0.4200 1.7600 0.0000 C 0 0 0 0 0 0 2.1600 3.2400 0.0000 F 0 0 0 0 0 0 2.1500 0.2700 0.0000 C 0 0 0 0 0 0 3.0000 0.7800 0.0000 N 0 0 0 0 0 0 2.1500 -1.7700 0.0000 N 0 0 0 0 0 0 -1.2900 0.2000 0.0000 C 0 0 0 0 0 0 -1.2900 1.2100 0.0000 O 0 0 0 0 0 0 -2.1800 1.6900 0.0000 C 0 0 0 0 0 0 -2.1600 -0.3200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 11 1 0 1 22 1 0 2 3 1 0 2 8 1 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 1 0 8 9 1 0 9 10 2 0 9 21 1 0 10 11 1 0 10 19 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 14 18 1 0 15 16 2 0 16 17 1 0 19 20 3 0 22 23 1 0 22 25 2 0 23 24 1 0 M END > (2782) ST071267 > (2782) C17H15FN2O5 > (2782) 346.314971923828 > (2782) > (2782) 35 > (2782) F > (2782) 9 > (2782) MyriaScreenII > (2782) http://myriascreen.com/ > (2782) C1(=C(OC(=C(C1c1cc(F)ccc1)C#N)N)CC(=O)OC)C(=O)OC > (2782) methyl 2-[6-amino-5-cyano-4-(3-fluorophenyl)-3-(methoxycarbonyl)-4H-pyran-2-yl ]acetate > (2782) 7 > (2782) 4 > (2782) 6 > (2782) -3.83495426177979 > (2782) 1.67269587516785 > (2782) 5 > (2782) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.4500 -0.9800 0.0000 C 0 0 0 0 0 0 0.1900 -0.0200 0.0000 C 0 0 0 0 0 0 0.8000 0.7500 0.0000 N 0 0 0 0 0 0 -0.7900 -0.0200 0.0000 N 0 0 0 0 0 0 -1.1500 -0.9600 0.0000 C 0 0 0 0 0 0 -2.1300 -1.1000 0.0000 N 0 0 0 0 0 0 -2.8100 -0.3400 0.0000 C 0 0 0 0 0 0 -3.7900 -0.5500 0.0000 C 0 0 0 0 0 0 -4.4500 0.2000 0.0000 C 0 0 0 0 0 0 -4.1200 1.1400 0.0000 C 0 0 0 0 0 0 -3.1500 1.3400 0.0000 C 0 0 0 0 0 0 -2.4900 0.6100 0.0000 C 0 0 0 0 0 0 -2.8300 2.2900 0.0000 Cl 0 0 0 0 0 0 -0.3400 -1.5600 0.0000 S 0 0 0 0 0 0 1.4000 -1.3300 0.0000 C 0 0 0 0 0 0 1.5400 -2.3300 0.0000 C 0 0 0 0 0 0 2.4900 -2.7500 0.0000 C 0 0 0 0 0 0 2.5900 -3.7500 0.0000 C 0 0 0 0 0 0 1.8200 -4.2900 0.0000 C 0 0 0 0 0 0 0.8800 -3.9200 0.0000 C 0 0 0 0 0 0 0.7400 -2.9300 0.0000 C 0 0 0 0 0 0 1.9600 -5.3500 0.0000 F 0 0 0 0 0 0 2.2000 -0.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 14 1 0 1 15 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 15 16 1 0 15 23 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (2783) ST071272 > (2783) C16H11ClFN3OS > (2783) 347.800048828125 > (2783) > (2783) 35 > (2783) G > (2783) 9 > (2783) MyriaScreenII > (2783) http://myriascreen.com/ > (2783) c1(c(nc(s1)Nc1cc(Cl)ccc1)N)C(c1ccc(cc1)F)=O > (2783) 4-amino-2-[(3-chlorophenyl)amino](1,3-thiazol-5-yl) 4-fluorophenyl ketone > (2783) 4 > (2783) 4 > (2783) 1 > (2783) -4.32130146026611 > (2783) 3.40312433242798 > (2783) 1 > (2783) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.9400 -0.1300 0.0000 C 0 0 0 0 0 0 -1.5200 0.6700 0.0000 C 0 0 0 0 0 0 -2.4600 0.3600 0.0000 C 0 0 0 0 0 0 -2.4600 -0.6300 0.0000 C 0 0 0 0 0 0 -3.3300 -1.1200 0.0000 N 0 0 0 0 0 0 -4.1900 -0.6300 0.0000 C 0 0 0 0 0 0 -5.0500 -1.1200 0.0000 C 0 0 0 0 0 0 -4.1900 0.3600 0.0000 C 0 0 0 0 0 0 -3.3300 0.8600 0.0000 C 0 0 0 0 0 0 -3.3300 1.8900 0.0000 C 0 0 0 0 0 0 -1.5200 -0.9300 0.0000 S 0 0 0 0 0 0 -1.1900 1.6200 0.0000 N 0 0 0 0 0 0 0.0800 -0.1300 0.0000 C 0 0 0 0 0 0 0.5600 0.7000 0.0000 O 0 0 0 0 0 0 0.5600 -1.0100 0.0000 N 0 0 0 0 0 0 1.5700 -1.0100 0.0000 C 0 0 0 0 0 0 2.0600 -1.8900 0.0000 C 0 0 0 0 0 0 3.0700 -1.8900 0.0000 C 0 0 0 0 0 0 3.5600 -1.0100 0.0000 C 0 0 0 0 0 0 3.0700 -0.1300 0.0000 C 0 0 0 0 0 0 2.0600 -0.1300 0.0000 C 0 0 0 0 0 0 4.5700 -1.0100 0.0000 O 0 0 0 0 0 0 5.0500 -1.8900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 11 1 0 1 13 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 11 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 M END > (2784) ST071290 > (2784) C17H17N3O2S > (2784) 327.407012939453 > (2784) > (2784) 35 > (2784) H > (2784) 9 > (2784) MyriaScreenII > (2784) http://myriascreen.com/ > (2784) c1(c(c2c(cc(nc2s1)C)C)N)C(Nc1ccc(cc1)OC)=O > (2784) (3-amino-4,6-dimethylthiopheno[2,3-b]pyridin-2-yl)-N-(4-methoxyphenyl)carboxam ide > (2784) 5 > (2784) 4 > (2784) 1 > (2784) -4.42345809936523 > (2784) 3.58765864372253 > (2784) 2 > (2784) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.8300 -0.9200 0.0000 C 0 0 0 0 0 0 -0.0100 -0.4600 0.0000 C 0 0 0 0 0 0 -0.8600 -0.9200 0.0000 C 0 0 0 0 0 0 -0.8600 -1.9600 0.0000 C 0 0 0 0 0 0 -1.7500 -2.4200 0.0000 C 0 0 0 0 0 0 -2.6000 -1.9600 0.0000 C 0 0 0 0 0 0 -2.6000 -0.9200 0.0000 C 0 0 0 0 0 0 -1.7500 -0.4600 0.0000 C 0 0 0 0 0 0 -1.7300 0.5700 0.0000 O 0 0 0 0 0 0 -0.0100 -2.4200 0.0000 O 0 0 0 0 0 0 0.8300 -1.9600 0.0000 C 0 0 0 0 0 0 1.6800 -2.5400 0.0000 N 0 0 0 0 0 0 -0.0100 0.5200 0.0000 C 0 0 0 0 0 0 0.8600 1.0400 0.0000 C 0 0 0 0 0 0 0.8600 2.0200 0.0000 C 0 0 0 0 0 0 -0.0100 2.5400 0.0000 C 0 0 0 0 0 0 -0.8600 2.0200 0.0000 C 0 0 0 0 0 0 -0.8600 1.0400 0.0000 C 0 0 0 0 0 0 1.7500 2.5400 0.0000 O 0 0 0 0 0 0 2.6000 2.0200 0.0000 C 0 0 0 0 0 0 1.7500 0.5700 0.0000 O 0 0 0 0 0 0 2.6000 1.0900 0.0000 C 0 0 0 0 0 0 1.7100 -0.3400 0.0000 C 0 0 0 0 0 0 2.5300 0.2200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 23 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 21 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 19 20 1 0 21 22 1 0 23 24 3 0 M END > (2785) ST071292 > (2785) C18H18N2O4 > (2785) 326.351989746094 > (2785) > (2785) 35 > (2785) A > (2785) 10 > (2785) MyriaScreenII > (2785) http://myriascreen.com/ > (2785) C=1(C(C=2C(=O)CCCC2OC1N)c1c(c(OC)ccc1)OC)C#N > (2785) 2-amino-4-(2,3-dimethoxyphenyl)-5-oxo-4H-6,7,8-trihydrochromene-3-carbonitrile > (2785) 6 > (2785) 4 > (2785) 3 > (2785) -3.92336487770081 > (2785) 1.95769774913788 > (2785) 4 > (2785) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -0.8600 -2.2400 0.0000 C 0 0 0 0 0 0 0.0200 -1.7400 0.0000 C 0 0 0 0 0 0 0.8700 -2.2400 0.0000 C 0 0 0 0 0 0 0.8700 -3.2400 0.0000 C 0 0 0 0 0 0 1.7800 -3.7400 0.0000 N 0 0 0 0 0 0 0.0200 -3.7400 0.0000 O 0 0 0 0 0 0 -0.8600 -3.2400 0.0000 C 0 0 0 0 0 0 -1.7400 -3.7400 0.0000 C 0 0 0 0 0 0 1.7500 -1.6900 0.0000 C 0 0 0 0 0 0 2.6000 -1.1900 0.0000 N 0 0 0 0 0 0 0.0200 -0.7400 0.0000 C 0 0 0 0 0 0 -0.7800 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8000 0.7700 0.0000 C 0 0 0 0 0 0 0.0200 1.2700 0.0000 C 0 0 0 0 0 0 0.9000 0.7700 0.0000 C 0 0 0 0 0 0 0.9000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0200 2.2500 0.0000 O 0 0 0 0 0 0 -0.8300 2.7400 0.0000 C 0 0 0 0 0 0 -1.6600 2.2200 0.0000 C 0 0 0 0 0 0 -0.8300 3.7400 0.0000 C 0 0 0 0 0 0 -1.7200 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7200 -0.7400 0.0000 O 0 0 0 0 0 0 -2.5900 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -2.2700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 21 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 3 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 18 19 1 0 18 20 1 0 21 22 1 0 21 24 2 0 22 23 1 0 M END > (2786) ST071296 > (2786) C18H20N2O4 > (2786) 328.367889404297 > (2786) > (2786) 35 > (2786) B > (2786) 10 > (2786) MyriaScreenII > (2786) http://myriascreen.com/ > (2786) C=1(C(C(C#N)=C(OC1C)N)c1ccc(OC(C)C)cc1)C(=O)OC > (2786) methyl 6-amino-5-cyano-2-methyl-4-[4-(methylethoxy)phenyl]-4H-pyran-3-carboxyl ate > (2786) 6 > (2786) 4 > (2786) 3 > (2786) -4.32077407836914 > (2786) 3.1456458568573 > (2786) 4 > (2786) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 1.2900 -1.7300 0.0000 C 0 0 0 0 0 0 0.4100 -1.2300 0.0000 C 0 0 0 0 0 0 -0.4500 -1.7300 0.0000 C 0 0 0 0 0 0 -0.4500 -2.7300 0.0000 C 0 0 0 0 0 0 -1.3100 -3.2300 0.0000 C 0 0 0 0 0 0 0.4100 -3.2300 0.0000 O 0 0 0 0 0 0 1.2900 -2.7300 0.0000 C 0 0 0 0 0 0 2.1700 -3.2300 0.0000 N 0 0 0 0 0 0 -1.3100 -1.2300 0.0000 C 0 0 0 0 0 0 -1.3100 -0.2400 0.0000 O 0 0 0 0 0 0 -2.1800 -1.7300 0.0000 O 0 0 0 0 0 0 -3.0400 -1.2300 0.0000 C 0 0 0 0 0 0 0.4000 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.2200 0.0000 C 0 0 0 0 0 0 1.2600 1.2000 0.0000 C 0 0 0 0 0 0 0.4100 1.7200 0.0000 C 0 0 0 0 0 0 -0.4600 1.2100 0.0000 C 0 0 0 0 0 0 -0.4600 0.2300 0.0000 C 0 0 0 0 0 0 0.4100 2.7300 0.0000 C 0 0 0 0 0 0 1.2800 3.2300 0.0000 O 0 0 0 0 0 0 -0.4700 3.2300 0.0000 O 0 0 0 0 0 0 -1.3400 2.7300 0.0000 C 0 0 0 0 0 0 2.1700 -1.2300 0.0000 C 0 0 0 0 0 0 3.0400 -1.7300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 23 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 19 20 2 0 19 21 1 0 21 22 1 0 23 24 3 0 M END > (2787) ST071344 > (2787) C17H16N2O5 > (2787) 328.324523925781 > (2787) > (2787) 35 > (2787) C > (2787) 10 > (2787) MyriaScreenII > (2787) http://myriascreen.com/ > (2787) C=1(C(C(=C(OC1N)C)C(OC)=O)c1ccc(cc1)C(OC)=O)C#N > (2787) methyl 6-amino-5-cyano-4-[4-(methoxycarbonyl)phenyl]-2-methyl-4H-pyran-3-carbo xylate > (2787) 7 > (2787) 4 > (2787) 3 > (2787) -3.96961092948914 > (2787) 2.18334746360779 > (2787) 5 > (2787) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 1.8200 2.5800 0.0000 C 0 0 0 0 0 0 1.3200 1.7100 0.0000 C 0 0 0 0 0 0 1.4300 0.7200 0.0000 C 0 0 0 0 0 0 0.5100 0.3100 0.0000 S 0 0 0 0 0 0 -0.1600 1.0500 0.0000 C 0 0 0 0 0 0 0.3400 1.9200 0.0000 C 0 0 0 0 0 0 -0.1600 2.7800 0.0000 N 0 0 0 0 0 0 -1.1600 1.0500 0.0000 C 0 0 0 0 0 0 -1.6600 0.1900 0.0000 C 0 0 0 0 0 0 -1.1600 -0.6800 0.0000 C 0 0 0 0 0 0 -1.6600 -1.5500 0.0000 C 0 0 0 0 0 0 -2.6600 -1.5500 0.0000 C 0 0 0 0 0 0 -3.1600 -0.6800 0.0000 C 0 0 0 0 0 0 -2.6600 0.1900 0.0000 C 0 0 0 0 0 0 -1.6600 1.9200 0.0000 O 0 0 0 0 0 0 2.2900 0.2200 0.0000 N 0 0 0 0 0 0 2.2900 -0.7800 0.0000 C 0 0 0 0 0 0 1.4300 -1.2800 0.0000 C 0 0 0 0 0 0 1.4300 -2.2800 0.0000 C 0 0 0 0 0 0 2.2900 -2.7800 0.0000 C 0 0 0 0 0 0 3.1600 -2.2800 0.0000 C 0 0 0 0 0 0 3.1600 -1.2800 0.0000 C 0 0 0 0 0 0 2.8200 2.5800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 23 3 0 2 3 2 0 2 6 1 0 3 4 1 0 3 16 1 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 15 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (2788) ST071352 > (2788) C18H13N3OS > (2788) 319.386840820313 > (2788) > (2788) 35 > (2788) D > (2788) 10 > (2788) MyriaScreenII > (2788) http://myriascreen.com/ > (2788) C(#N)c1c(sc(c1N)C(=O)c1ccccc1)Nc1ccccc1 > (2788) 4-amino-2-(phenylamino)-5-(phenylcarbonyl)thiophene-3-carbonitrile > (2788) 4 > (2788) 4 > (2788) 1 > (2788) -4.22360372543335 > (2788) 3.02803134918213 > (2788) 1 > (2788) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.0100 0.0000 C 0 0 0 0 0 0 -0.8600 -0.5300 0.0000 C 0 0 0 0 0 0 -1.7200 -1.0100 0.0000 C 0 0 0 0 0 0 -1.7200 -2.0200 0.0000 C 0 0 0 0 0 0 -2.6100 -2.5100 0.0000 N 0 0 0 0 0 0 -0.8600 -2.5100 0.0000 O 0 0 0 0 0 0 0.0000 -2.0200 0.0000 C 0 0 0 0 0 0 0.8900 -2.5100 0.0000 C 0 0 0 0 0 0 -2.6100 -0.5300 0.0000 C 0 0 0 0 0 0 -3.4700 -0.0400 0.0000 N 0 0 0 0 0 0 -0.8600 0.4700 0.0000 C 0 0 0 0 0 0 -1.6700 1.0600 0.0000 C 0 0 0 0 0 0 -1.3700 2.0100 0.0000 O 0 0 0 0 0 0 -0.3800 2.0200 0.0000 C 0 0 0 0 0 0 -0.0500 1.0700 0.0000 C 0 0 0 0 0 0 0.8400 -0.5000 0.0000 C 0 0 0 0 0 0 0.8400 0.5200 0.0000 O 0 0 0 0 0 0 1.7300 -0.9900 0.0000 O 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 2.6100 0.5000 0.0000 C 0 0 0 0 0 0 1.7600 1.0100 0.0000 C 0 0 0 0 0 0 1.7600 2.0000 0.0000 C 0 0 0 0 0 0 2.6100 2.5100 0.0000 C 0 0 0 0 0 0 3.4700 1.9900 0.0000 C 0 0 0 0 0 0 3.4700 1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 16 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 3 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 2 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (2789) ST071370 > (2789) C19H16N2O4 > (2789) 336.347106933594 > (2789) > (2789) 35 > (2789) E > (2789) 10 > (2789) MyriaScreenII > (2789) http://myriascreen.com/ > (2789) C=1(C(C(C#N)=C(OC1C)N)c1cocc1)C(OCc1ccccc1)=O > (2789) phenylmethyl 6-amino-5-cyano-4-(3-furyl)-2-methyl-4H-pyran-3-carboxylate > (2789) 6 > (2789) 4 > (2789) 4 > (2789) -4.40307950973511 > (2789) 3.33657622337341 > (2789) 4 > (2789) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 0.2400 -2.4000 0.0000 C 0 0 0 0 0 0 0.2400 -1.4400 0.0000 C 0 0 0 0 0 0 -0.5900 -0.9600 0.0000 C 0 0 0 0 0 0 -1.4200 -1.4400 0.0000 C 0 0 0 0 0 0 -1.4200 -2.4000 0.0000 C 0 0 0 0 0 0 -0.5900 -2.8800 0.0000 O 0 0 0 0 0 0 -2.2600 -2.8800 0.0000 N 0 0 0 0 0 0 -2.2600 -0.9600 0.0000 C 0 0 0 0 0 0 -3.0900 -1.4400 0.0000 N 0 0 0 0 0 0 -0.5900 0.0000 0.0000 C 0 0 0 0 0 0 0.2400 0.4800 0.0000 C 0 0 0 0 0 0 0.2400 1.4400 0.0000 C 0 0 0 0 0 0 -0.5900 1.9200 0.0000 C 0 0 0 0 0 0 -1.4300 1.4400 0.0000 C 0 0 0 0 0 0 -1.4300 0.4800 0.0000 C 0 0 0 0 0 0 -2.2600 0.0000 0.0000 O 0 0 0 0 0 0 -3.3900 0.6300 0.0000 C 0 0 0 0 0 0 1.0700 1.9200 0.0000 O 0 0 0 0 0 0 1.0700 2.8800 0.0000 C 0 0 0 0 0 0 1.0700 -0.9600 0.0000 C 0 0 0 0 0 0 1.0700 0.0000 0.0000 O 0 0 0 0 0 0 1.9000 -1.4400 0.0000 O 0 0 0 0 0 0 3.3900 -0.8500 0.0000 C 0 0 0 0 0 0 1.0700 -2.8800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 12 18 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 20 21 2 0 20 22 1 0 22 23 1 0 M END > (2790) ST071387 > (2790) C17H18N2O5 > (2790) 330.340393066406 > (2790) > (2790) 35 > (2790) F > (2790) 10 > (2790) MyriaScreenII > (2790) http://myriascreen.com/ > (2790) C=1(OC(=C(C(C1C(OC)=O)c1cc(ccc1OC)OC)C#N)N)C > (2790) methyl 6-amino-4-(2,5-dimethoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate > (2790) 7 > (2790) 4 > (2790) 5 > (2790) -3.92589235305786 > (2790) 1.98345482349396 > (2790) 5 > (2790) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.1300 -2.4400 0.0000 C 0 0 0 0 0 0 0.1300 -1.4600 0.0000 C 0 0 0 0 0 0 0.9700 -0.9700 0.0000 C 0 0 0 0 0 0 1.8200 -1.4600 0.0000 C 0 0 0 0 0 0 1.8200 -2.4400 0.0000 C 0 0 0 0 0 0 0.9700 -2.9200 0.0000 O 0 0 0 0 0 0 2.6600 -2.9200 0.0000 N 0 0 0 0 0 0 2.6600 -0.9700 0.0000 C 0 0 0 0 0 0 3.5000 -1.4600 0.0000 N 0 0 0 0 0 0 0.9700 0.0000 0.0000 C 0 0 0 0 0 0 0.1300 0.4900 0.0000 C 0 0 0 0 0 0 0.1300 1.4600 0.0000 C 0 0 0 0 0 0 0.9700 1.9500 0.0000 C 0 0 0 0 0 0 1.8200 1.4600 0.0000 C 0 0 0 0 0 0 1.8200 0.4900 0.0000 C 0 0 0 0 0 0 0.9700 2.9200 0.0000 F 0 0 0 0 0 0 -1.5600 -1.4600 0.0000 C 0 0 0 0 0 0 -2.0400 -0.6200 0.0000 C 0 0 0 0 0 0 -1.5600 0.2300 0.0000 C 0 0 0 0 0 0 -2.0400 1.0700 0.0000 O 0 0 0 0 0 0 -3.0200 1.0700 0.0000 C 0 0 0 0 0 0 -3.5000 1.9100 0.0000 C 0 0 0 0 0 0 -0.9700 0.2300 0.0000 O 0 0 0 0 0 0 -1.5600 -2.4400 0.0000 N 0 0 0 0 0 0 -0.7300 -2.9200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 25 2 0 2 3 1 0 2 17 2 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 17 18 1 0 17 24 1 0 18 19 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 1 0 24 25 1 0 M END > (2791) ST071389 > (2791) C17H15FN4O3 > (2791) 342.329650878906 > (2791) > (2791) 35 > (2791) G > (2791) 10 > (2791) MyriaScreenII > (2791) http://myriascreen.com/ > (2791) c12OC(=C(C(c1c([nH]n2)CC(OCC)=O)c1ccc(cc1)F)C#N)N > (2791) ethyl 2-[6-amino-5-cyano-4-(4-fluorophenyl)-4H-pyrano[2,3-c]pyrazol-3-yl]aceta te > (2791) 7 > (2791) 4 > (2791) 4 > (2791) -3.82618761062622 > (2791) 2.06000208854675 > (2791) 3 > (2791) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.9700 -0.4900 0.0000 C 0 0 0 0 0 0 0.1300 -0.9700 0.0000 C 0 0 0 0 0 0 0.1300 -1.9500 0.0000 C 0 0 0 0 0 0 0.9700 -2.4400 0.0000 O 0 0 0 0 0 0 1.8100 -1.9500 0.0000 C 0 0 0 0 0 0 1.8100 -0.9700 0.0000 C 0 0 0 0 0 0 2.6600 -0.4900 0.0000 C 0 0 0 0 0 0 3.5000 -0.9700 0.0000 N 0 0 0 0 0 0 2.6600 -2.4400 0.0000 N 0 0 0 0 0 0 -0.7300 -2.4400 0.0000 N 0 0 0 0 0 0 -1.5600 -1.9500 0.0000 N 0 0 0 0 0 0 -1.5600 -0.9700 0.0000 C 0 0 0 0 0 0 -2.0400 -0.1300 0.0000 C 0 0 0 0 0 0 -1.5600 0.7100 0.0000 C 0 0 0 0 0 0 -2.0400 1.5600 0.0000 O 0 0 0 0 0 0 -3.0200 1.5600 0.0000 C 0 0 0 0 0 0 -3.5000 2.4000 0.0000 C 0 0 0 0 0 0 -0.9700 0.7100 0.0000 O 0 0 0 0 0 0 0.9700 0.4800 0.0000 C 0 0 0 0 0 0 0.1300 0.9700 0.0000 C 0 0 0 0 0 0 0.1300 1.9500 0.0000 C 0 0 0 0 0 0 0.9700 2.4400 0.0000 C 0 0 0 0 0 0 1.8200 1.9500 0.0000 C 0 0 0 0 0 0 1.8200 0.9700 0.0000 C 0 0 0 0 0 0 -0.7100 0.4800 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 1 0 2 3 1 0 2 12 2 0 3 4 1 0 3 10 2 0 4 5 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 3 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 1 0 19 20 2 0 19 24 1 0 20 21 1 0 20 25 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (2792) ST071391 > (2792) C17H15FN4O3 > (2792) 342.329650878906 > (2792) > (2792) 35 > (2792) H > (2792) 10 > (2792) MyriaScreenII > (2792) http://myriascreen.com/ > (2792) c12C(c3c(cccc3)F)C(=C(N)Oc1n[nH]c2CC(OCC)=O)C#N > (2792) ethyl 2-[6-amino-5-cyano-4-(2-fluorophenyl)-4H-pyrano[2,3-c]pyrazol-3-yl]aceta te > (2792) 7 > (2792) 4 > (2792) 5 > (2792) -3.84247922897339 > (2792) 2.1192455291748 > (2792) 3 > (2792) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.8700 -0.6400 0.0000 C 0 0 0 0 0 0 0.5400 0.3300 0.0000 C 0 0 0 0 0 0 -0.4600 0.3100 0.0000 C 0 0 0 0 0 0 -0.7500 -0.6700 0.0000 C 0 0 0 0 0 0 -1.6700 -1.0200 0.0000 N 0 0 0 0 0 0 -2.6000 -1.0200 0.0000 C 0 0 0 0 0 0 -3.1000 -1.8900 0.0000 C 0 0 0 0 0 0 -4.1200 -1.8900 0.0000 C 0 0 0 0 0 0 -4.6700 -1.0200 0.0000 C 0 0 0 0 0 0 -4.1600 -0.1200 0.0000 C 0 0 0 0 0 0 -3.1000 -0.1200 0.0000 C 0 0 0 0 0 0 0.0700 -1.2200 0.0000 S 0 0 0 0 0 0 -1.0300 1.1200 0.0000 C 0 0 0 0 0 0 -1.6100 1.9200 0.0000 N 0 0 0 0 0 0 1.0900 1.1400 0.0000 N 0 0 0 0 0 0 1.8100 -0.9500 0.0000 C 0 0 0 0 0 0 2.5200 -0.2700 0.0000 C 0 0 0 0 0 0 3.4700 -0.5400 0.0000 C 0 0 0 0 0 0 4.1900 0.1400 0.0000 C 0 0 0 0 0 0 3.9500 1.1100 0.0000 C 0 0 0 0 0 0 4.6700 1.8000 0.0000 C 0 0 0 0 0 0 2.9900 1.3800 0.0000 C 0 0 0 0 0 0 2.2800 0.6900 0.0000 C 0 0 0 0 0 0 2.0900 -1.9200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 16 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 13 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 13 14 3 0 16 17 1 0 16 24 2 0 17 18 2 0 17 23 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 M END > (2793) ST071396 > (2793) C19H15N3OS > (2793) 333.413726806641 > (2793) > (2793) 35 > (2793) A > (2793) 11 > (2793) MyriaScreenII > (2793) http://myriascreen.com/ > (2793) c1(sc(Nc2ccccc2)c(c1N)C#N)C(c1ccc(cc1)C)=O > (2793) 4-amino-5-[(4-methylphenyl)carbonyl]-2-(phenylamino)thiophene-3-carbonitrile > (2793) 4 > (2793) 4 > (2793) 1 > (2793) -4.44987440109253 > (2793) 3.51132607460022 > (2793) 1 > (2793) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.8100 1.5300 0.0000 C 0 0 0 0 0 0 0.8100 2.3200 0.0000 C 0 0 0 0 0 0 1.6900 2.7600 0.0000 N 0 0 0 0 0 0 -0.7400 2.3200 0.0000 N 0 0 0 0 0 0 -0.7400 1.5300 0.0000 C 0 0 0 0 0 0 -1.6900 1.1900 0.0000 N 0 0 0 0 0 0 -1.8600 0.2000 0.0000 C 0 0 0 0 0 0 -2.8000 -0.1400 0.0000 C 0 0 0 0 0 0 -2.9800 -1.1200 0.0000 C 0 0 0 0 0 0 -2.2000 -1.7700 0.0000 C 0 0 0 0 0 0 -1.2700 -1.4300 0.0000 C 0 0 0 0 0 0 -1.1000 -0.4400 0.0000 C 0 0 0 0 0 0 0.0300 1.0200 0.0000 S 0 0 0 0 0 0 1.7500 1.1900 0.0000 C 0 0 0 0 0 0 1.9000 0.2100 0.0000 C 0 0 0 0 0 0 2.8300 -0.1400 0.0000 C 0 0 0 0 0 0 2.9800 -1.1300 0.0000 C 0 0 0 0 0 0 2.2000 -1.7700 0.0000 C 0 0 0 0 0 0 1.2700 -1.4000 0.0000 C 0 0 0 0 0 0 1.1300 -0.4000 0.0000 C 0 0 0 0 0 0 2.3200 -2.7600 0.0000 F 0 0 0 0 0 0 2.5400 1.8100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 13 1 0 1 14 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 14 15 1 0 14 22 2 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 M END > (2794) ST071414 > (2794) C16H12FN3OS > (2794) 313.355316162109 > (2794) > (2794) 35 > (2794) B > (2794) 11 > (2794) MyriaScreenII > (2794) http://myriascreen.com/ > (2794) c1(c(nc(s1)Nc1ccccc1)N)C(c1ccc(cc1)F)=O > (2794) 4-amino-2-(phenylamino)(1,3-thiazol-5-yl) 4-fluorophenyl ketone > (2794) 4 > (2794) 4 > (2794) 1 > (2794) -4.08944129943848 > (2794) 2.90300297737122 > (2794) 1 > (2794) 3 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 2.2300 0.6300 0.0000 C 0 0 0 0 0 0 3.0900 0.1300 0.0000 C 0 0 0 0 0 0 3.9600 0.6300 0.0000 C 0 0 0 0 0 0 4.8200 0.1400 0.0000 C 0 0 0 0 0 0 4.8200 -0.8600 0.0000 C 0 0 0 0 0 0 3.9600 -1.3600 0.0000 C 0 0 0 0 0 0 3.0900 -0.8600 0.0000 C 0 0 0 0 0 0 2.2300 -1.3600 0.0000 Cl 0 0 0 0 0 0 1.3700 0.1300 0.0000 O 0 0 0 0 0 0 0.5000 0.6300 0.0000 C 0 0 0 0 0 0 -0.3600 0.1300 0.0000 C 0 0 0 0 0 0 -0.3600 -0.8600 0.0000 C 0 0 0 0 0 0 -1.2300 -1.3600 0.0000 C 0 0 0 0 0 0 -1.2300 -2.3600 0.0000 C 0 0 0 0 0 0 -2.0900 -2.8600 0.0000 C 0 0 0 0 0 0 -2.9600 -2.3600 0.0000 C 0 0 0 0 0 0 -2.9600 -1.3600 0.0000 C 0 0 0 0 0 0 -2.0900 -0.8600 0.0000 C 0 0 0 0 0 0 -2.0900 0.1400 0.0000 O 0 0 0 0 0 0 -3.9600 -2.3600 0.0000 C 0 0 0 0 0 0 -2.9600 -3.6300 0.0000 C 0 0 0 0 0 0 -0.3600 -2.8600 0.0000 O 0 0 0 0 0 0 0.5000 -2.3600 0.0000 C 0 0 0 0 0 0 0.5000 -1.3600 0.0000 C 0 0 0 0 0 0 1.5000 -1.3600 0.0000 C 0 0 0 0 0 0 2.0000 -2.2300 0.0000 O 0 0 0 0 0 0 3.0000 -2.2300 0.0000 C 0 0 0 0 0 0 3.4900 -3.0900 0.0000 C 0 0 0 0 0 0 1.8900 -0.6700 0.0000 O 0 0 0 0 0 0 1.3700 -2.8600 0.0000 N 0 0 0 0 0 0 -1.2300 0.6300 0.0000 C 0 0 0 0 0 0 -1.2300 1.6300 0.0000 C 0 0 0 0 0 0 -0.3600 2.1300 0.0000 C 0 0 0 0 0 0 0.5000 1.6300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 10 11 2 0 10 34 1 0 11 12 1 0 11 31 1 0 12 13 1 0 12 24 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 22 1 0 15 16 1 0 16 17 1 0 16 20 1 0 16 21 1 0 17 18 1 0 18 19 2 0 22 23 1 0 23 24 2 0 23 30 1 0 24 25 1 0 25 26 1 0 25 29 2 0 26 27 1 0 27 28 1 0 31 32 2 0 32 33 1 0 33 34 2 0 M END > (2795) ST071423 > (2795) C27H28ClNO5 > (2795) 481.975769042969 > (2795) > (2795) 35 > (2795) C > (2795) 11 > (2795) MyriaScreenII > (2795) http://myriascreen.com/ > (2795) C(Oc1c(cccc1)C1C(=C(OC2=C1C(CC(C2)(C)C)=O)N)C(OCC)=O)c1ccccc1Cl > (2795) ethyl 2-amino-4-{2-[(2-chlorophenyl)methoxy]phenyl}-7,7-dimethyl-5-oxo-4H-6,7, 8-trihydrochromene-3-carboxylate > (2795) 6 > (2795) 3 > (2795) 7 > (2795) -6.03697776794434 > (2795) 6.42418766021729 > (2795) 5 > (2795) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.5500 0.3100 0.0000 C 0 0 0 0 0 0 -2.3600 1.1200 0.0000 C 0 0 0 0 0 0 -3.3900 0.1900 0.0000 C 0 0 0 0 0 0 -2.9200 -0.6000 0.0000 C 0 0 0 0 0 0 -3.3800 -1.4000 0.0000 N 0 0 0 0 0 0 -4.3000 -1.4100 0.0000 C 0 0 0 0 0 0 -4.7500 -2.2100 0.0000 C 0 0 0 0 0 0 -4.7600 -0.6100 0.0000 C 0 0 0 0 0 0 -4.3100 0.1800 0.0000 C 0 0 0 0 0 0 -1.9700 -0.5800 0.0000 S 0 0 0 0 0 0 -2.2500 2.2100 0.0000 N 0 0 0 0 0 0 -0.5500 0.3100 0.0000 C 0 0 0 0 0 0 -0.2900 -0.6600 0.0000 O 0 0 0 0 0 0 0.3500 0.8100 0.0000 N 0 0 0 0 0 0 1.2400 0.3000 0.0000 C 0 0 0 0 0 0 1.2400 -0.7300 0.0000 C 0 0 0 0 0 0 2.1400 -1.2500 0.0000 C 0 0 0 0 0 0 3.0400 -0.7300 0.0000 C 0 0 0 0 0 0 3.9400 -1.2500 0.0000 C 0 0 0 0 0 0 4.7600 -0.6200 0.0000 C 0 0 0 0 0 0 4.6200 -1.6400 0.0000 C 0 0 0 0 0 0 3.9200 -2.1300 0.0000 C 0 0 0 0 0 0 3.0400 0.3000 0.0000 C 0 0 0 0 0 0 2.1500 0.8100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 10 1 0 1 12 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 9 2 0 4 5 2 0 4 10 1 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 24 2 0 16 17 2 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 1 0 19 21 1 0 19 22 1 0 23 24 1 0 M END > (2796) ST071486 > (2796) C19H21N3OS > (2796) 339.461364746094 > (2796) > (2796) 35 > (2796) D > (2796) 11 > (2796) MyriaScreenII > (2796) http://myriascreen.com/ > (2796) c1(sc2nc(C)ccc2c1N)C(Nc1ccc(C(C)(C)C)cc1)=O > (2796) (3-amino-6-methylthiopheno[2,3-b]pyridin-2-yl)-N-[4-(tert-butyl)phenyl]carboxa mide > (2796) 4 > (2796) 4 > (2796) 1 > (2796) -5.04000282287598 > (2796) 5.21022272109985 > (2796) 1 > (2796) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -2.2500 4.4300 0.0000 C 0 0 0 0 0 0 -2.6100 3.5200 0.0000 C 0 0 0 0 0 0 -1.9900 2.7500 0.0000 O 0 0 0 0 0 0 -2.3500 1.8400 0.0000 C 0 0 0 0 0 0 -3.2600 1.4700 0.0000 C 0 0 0 0 0 0 -3.3900 0.5000 0.0000 C 0 0 0 0 0 0 -2.6200 -0.1000 0.0000 C 0 0 0 0 0 0 -1.7100 0.2600 0.0000 C 0 0 0 0 0 0 -1.5700 1.2400 0.0000 C 0 0 0 0 0 0 -2.7600 -1.0700 0.0000 N 0 0 0 0 0 0 -1.9700 -1.6800 0.0000 C 0 0 0 0 0 0 -1.0700 -1.3100 0.0000 S 0 0 0 0 0 0 -0.0700 -1.3100 0.0000 C 0 0 0 0 0 0 0.8000 -1.8100 0.0000 C 0 0 0 0 0 0 0.8000 -2.8100 0.0000 C 0 0 0 0 0 0 1.6700 -3.3100 0.0000 C 0 0 0 0 0 0 2.5300 -2.8100 0.0000 C 0 0 0 0 0 0 3.3900 -3.3100 0.0000 C 0 0 0 0 0 0 2.5300 -1.8100 0.0000 C 0 0 0 0 0 0 1.6700 -1.3100 0.0000 C 0 0 0 0 0 0 -2.1100 -2.6500 0.0000 N 0 0 0 0 0 0 -2.9900 -3.3000 0.0000 C 0 0 0 0 0 0 -3.0700 -4.4300 0.0000 N 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 21 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 21 22 1 0 22 23 3 0 M END > (2797) ST071548 > (2797) C18H19N3OS > (2797) 325.434478759766 > (2797) > (2797) 35 > (2797) E > (2797) 11 > (2797) MyriaScreenII > (2797) http://myriascreen.com/ > (2797) CCOc1ccc(N\C(=N/C#N)SCc2ccc(C)cc2)cc1 > (2797) (2E)-3-[(4-ethoxyphenyl)amino]-3-[(4-methylphenyl)methylthio]-2-azaprop-2-enen itrile > (2797) 4 > (2797) 3 > (2797) 3 > (2797) -5.28319358825684 > (2797) 6.09064483642578 > (2797) 1 > (2797) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -4.0000 0.2500 0.0000 C 0 0 0 0 0 0 -4.7500 0.7000 0.0000 C 0 0 0 0 0 0 -4.7500 1.5900 0.0000 N 0 0 0 0 0 0 -4.0000 2.0400 0.0000 C 0 0 0 0 0 0 -3.2600 1.5900 0.0000 C 0 0 0 0 0 0 -3.2600 0.7000 0.0000 C 0 0 0 0 0 0 -2.5100 0.2500 0.0000 N 0 0 0 0 0 0 -1.6900 0.7000 0.0000 C 0 0 0 0 0 0 -1.6900 1.5900 0.0000 C 0 0 0 0 0 0 -2.5100 2.0400 0.0000 C 0 0 0 0 0 0 -0.0300 1.5900 0.0000 C 0 0 0 0 0 0 -0.0300 0.8000 0.0000 C 0 0 0 0 0 0 0.8900 0.2700 0.0000 C 0 0 0 0 0 0 1.8100 0.8000 0.0000 N 0 0 0 0 0 0 2.7300 0.2700 0.0000 C 0 0 0 0 0 0 2.7300 -0.8000 0.0000 C 0 0 0 0 0 0 3.6500 -1.3300 0.0000 C 0 0 0 0 0 0 4.5700 -0.8000 0.0000 C 0 0 0 0 0 0 4.5700 0.2700 0.0000 C 0 0 0 0 0 0 3.6500 0.8000 0.0000 C 0 0 0 0 0 0 5.4900 -1.3300 0.0000 O 0 0 0 0 0 0 5.4900 -2.3900 0.0000 C 0 0 0 0 0 0 0.8900 -0.8000 0.0000 O 0 0 0 0 0 0 -0.9500 0.2500 0.0000 S 0 0 0 0 0 0 0.8900 2.3900 0.0000 N 0 0 0 0 0 0 -5.4900 2.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 26 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 24 1 0 9 10 1 0 9 11 1 0 11 12 2 0 11 25 1 0 12 13 1 0 12 24 1 0 13 14 1 0 13 23 2 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 21 22 1 0 M END > (2798) ST071754 > (2798) C19H20N4O2S > (2798) 368.459564208984 > (2798) > (2798) 35 > (2798) F > (2798) 11 > (2798) MyriaScreenII > (2798) http://myriascreen.com/ > (2798) C1CN(Cc2c1nc1c(c2)c(c(s1)C(Nc1ccc(cc1)OC)=O)N)C > (2798) (3-amino-6-methyl(5,6,7,8-tetrahydropyridino[4,3-b]thiopheno[4,5-e]pyridin-2-y l))-N-(4-methoxyphenyl)carboxamide > (2798) 6 > (2798) 4 > (2798) 1 > (2798) -4.40669775009155 > (2798) 2.82209825515747 > (2798) 2 > (2798) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8400 -1.0100 0.0000 C 0 0 0 0 0 0 0.0200 -0.4900 0.0000 C 0 0 0 0 0 0 0.8900 -0.9900 0.0000 C 0 0 0 0 0 0 0.8900 -2.0200 0.0000 C 0 0 0 0 0 0 0.0200 -2.5100 0.0000 O 0 0 0 0 0 0 -0.8400 -2.0200 0.0000 C 0 0 0 0 0 0 -1.6900 -2.5000 0.0000 C 0 0 0 0 0 0 -2.5500 -2.0000 0.0000 C 0 0 0 0 0 0 1.7400 -2.5300 0.0000 N 0 0 0 0 0 0 1.7400 -0.4700 0.0000 C 0 0 0 0 0 0 2.5900 0.0300 0.0000 N 0 0 0 0 0 0 0.0200 0.5000 0.0000 C 0 0 0 0 0 0 0.8900 1.0200 0.0000 C 0 0 0 0 0 0 1.7600 0.5300 0.0000 Cl 0 0 0 0 0 0 0.8900 2.0200 0.0000 C 0 0 0 0 0 0 0.0200 2.5300 0.0000 C 0 0 0 0 0 0 -0.8400 2.0200 0.0000 C 0 0 0 0 0 0 -0.8400 1.0200 0.0000 C 0 0 0 0 0 0 -1.7100 -0.5400 0.0000 C 0 0 0 0 0 0 -2.5800 -1.0500 0.0000 O 0 0 0 0 0 0 -1.7200 0.4500 0.0000 O 0 0 0 0 0 0 -2.5900 0.9400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 19 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 3 0 12 13 1 0 12 18 2 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 2 0 19 21 1 0 21 22 1 0 M END > (2799) ST071800 > (2799) C16H15ClN2O3 > (2799) 318.759490966797 > (2799) > (2799) 35 > (2799) G > (2799) 11 > (2799) MyriaScreenII > (2799) http://myriascreen.com/ > (2799) C=1(C(C(C#N)=C(OC1CC)N)c1c(Cl)cccc1)C(=O)OC > (2799) methyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate > (2799) 5 > (2799) 4 > (2799) 4 > (2799) -4.23811817169189 > (2799) 3.25716781616211 > (2799) 3 > (2799) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -0.8200 -0.9800 0.0000 C 0 0 0 0 0 0 0.0300 -0.4800 0.0000 C 0 0 0 0 0 0 0.8800 -0.9800 0.0000 C 0 0 0 0 0 0 0.8800 -1.9700 0.0000 C 0 0 0 0 0 0 0.0200 -2.4600 0.0000 O 0 0 0 0 0 0 -0.8200 -1.9700 0.0000 C 0 0 0 0 0 0 -1.7000 -2.4600 0.0000 C 0 0 0 0 0 0 -2.5800 -1.9500 0.0000 C 0 0 0 0 0 0 1.7300 -2.4600 0.0000 N 0 0 0 0 0 0 1.7400 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0.0300 0.5000 0.0000 C 0 0 0 0 0 0 0.8900 0.9900 0.0000 C 0 0 0 0 0 0 1.7400 0.4900 0.0000 F 0 0 0 0 0 0 0.8900 1.9700 0.0000 C 0 0 0 0 0 0 0.0400 2.4600 0.0000 C 0 0 0 0 0 0 -0.8200 1.9700 0.0000 C 0 0 0 0 0 0 -0.8200 0.9900 0.0000 C 0 0 0 0 0 0 -1.8200 1.5800 0.0000 Cl 0 0 0 0 0 0 -1.7000 -0.4700 0.0000 C 0 0 0 0 0 0 -2.6000 -0.9800 0.0000 O 0 0 0 0 0 0 -1.6900 0.5500 0.0000 O 0 0 0 0 0 0 -2.5500 1.0700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 20 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 3 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 2 0 20 22 1 0 22 23 1 0 M END > (2800) ST071807 > (2800) C16H14ClFN2O3 > (2800) 336.749938964844 > (2800) > (2800) 35 > (2800) H > (2800) 11 > (2800) MyriaScreenII > (2800) http://myriascreen.com/ > (2800) C=1(C(C(C#N)=C(OC1CC)N)c1c(F)cccc1Cl)C(=O)OC > (2800) methyl 6-amino-4-(6-chloro-2-fluorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxyl ate > (2800) 5 > (2800) 4 > (2800) 4 > (2800) -4.22555828094482 > (2800) 3.1708357334137 > (2800) 3 > (2800) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.5100 0.0000 0.0000 C 0 0 0 0 0 0 -2.5100 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 -1.4500 0.0000 S 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8400 0.0000 0.0000 C 0 0 0 0 0 0 1.6800 0.4800 0.0000 O 0 0 0 0 0 0 2.5100 0.0000 0.0000 C 0 0 0 0 0 0 3.3500 0.4800 0.0000 C 0 0 0 0 0 0 4.1900 0.0000 0.0000 C 0 0 0 0 0 0 4.1900 -0.9700 0.0000 C 0 0 0 0 0 0 3.3500 -1.4500 0.0000 C 0 0 0 0 0 0 2.5100 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 1.4500 0.0000 O 0 0 0 0 0 0 0.0000 -1.4500 0.0000 O 0 0 0 0 0 0 -3.3500 -1.4500 0.0000 C 0 0 0 0 0 0 -4.1900 -0.9700 0.0000 C 0 0 0 0 0 0 -4.1900 0.0000 0.0000 C 0 0 0 0 0 0 -3.3500 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 6 7 1 0 6 15 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (2801) R550426 > (2801) C15H11NO3S > (2801) 285.323272705078 > (2801) > (2801) 36 > (2801) A > (2801) 2 > (2801) MyriaScreenII > (2801) http://myriascreen.com/ > (2801) c12c(sc(n2C(COc2ccccc2)=O)=O)cccc1 > (2801) 3-(2-phenoxyacetyl)-3-hydrobenzothiazol-2-one > (2801) 4 > (2801) 4 > (2801) 2 > (2801) -3.96758055686951 > (2801) 2.28117442131042 > (2801) 3 > (2801) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.0700 0.0000 0.0000 O 0 0 0 0 0 0 -2.9000 0.4800 0.0000 C 0 0 0 0 0 0 -2.9000 1.4400 0.0000 N 0 0 0 0 0 0 -1.2400 1.4400 0.0000 N 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 0.4100 0.4800 0.0000 O 0 0 0 0 0 0 1.2400 0.0000 0.0000 C 0 0 0 0 0 0 1.2400 -0.9600 0.0000 C 0 0 0 0 0 0 2.0700 -1.4400 0.0000 C 0 0 0 0 0 0 2.9000 -0.9600 0.0000 C 0 0 0 0 0 0 2.9000 0.0000 0.0000 C 0 0 0 0 0 0 2.0700 0.4800 0.0000 C 0 0 0 0 0 0 2.0700 1.4400 0.0000 Cl 0 0 0 0 0 0 3.7300 -1.4400 0.0000 Cl 0 0 0 0 0 0 -3.7300 0.0000 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 M END > (2802) R551473 > (2802) C9H6Cl2N2O2S > (2802) 277.130310058594 > (2802) > (2802) 36 > (2802) B > (2802) 2 > (2802) MyriaScreenII > (2802) http://myriascreen.com/ > (2802) o1c(nnc1COc1ccc(cc1Cl)Cl)S > (2802) 5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole-2-thiol > (2802) 4 > (2802) 4 > (2802) 4 > (2802) -3.76038837432861 > (2802) 2.59988641738892 > (2802) 2 > (2802) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -4.3300 1.0000 0.0000 N 0 0 0 0 0 0 -4.3300 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 -0.5000 0.0000 N 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 N 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 4.3300 0.0000 0.0000 C 0 0 0 0 0 0 4.3300 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 1.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 O 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 19 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (2803) R552011 > (2803) C13H18N4O2 > (2803) 262.311676025391 > (2803) > (2803) 36 > (2803) C > (2803) 2 > (2803) MyriaScreenII > (2803) http://myriascreen.com/ > (2803) n1ccc(cc1)C(NNC(NC1CCCCC1)=O)=O > (2803) N-[(cyclohexylamino)carbonylamino]-4-pyridylcarboxamide > (2803) 6 > (2803) 4 > (2803) 2 > (2803) -3.08639907836914 > (2803) 0.602801084518433 > (2803) 2 > (2803) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -4.3300 1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 N 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 N 0 0 0 0 0 0 0.8700 0.0000 0.0000 N 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 4.3300 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.5000 0.0000 O 0 0 0 0 0 0 -0.8700 1.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 1 0 M END > (2804) R552240 > (2804) C11H21N3O2 > (2804) 227.306762695313 > (2804) > (2804) 36 > (2804) D > (2804) 2 > (2804) MyriaScreenII > (2804) http://myriascreen.com/ > (2804) C1CCC(CC1)NC(NNC(CCC)=O)=O > (2804) N-[(N-cyclohexylcarbamoyl)amino]butanamide > (2804) 5 > (2804) 4 > (2804) 4 > (2804) -3.01473188400269 > (2804) 0.911550760269165 > (2804) 2 > (2804) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.5000 0.4800 0.0000 N 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 N 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 1.9300 0.0000 O 0 0 0 0 0 0 0.8300 0.4800 0.0000 N 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 N 0 0 0 0 0 0 1.6700 -0.9600 0.0000 S 0 0 0 0 0 0 2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 1.6700 0.9600 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 3.3400 0.9600 0.0000 C 0 0 0 0 0 0 2.5000 1.4400 0.0000 C 0 0 0 0 0 0 -1.6700 -1.9300 0.0000 C 0 0 0 0 0 0 -3.3400 -0.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 17 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 13 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 14 15 1 0 14 16 2 0 M END > (2805) R552852 > (2805) C11H14N4O2S > (2805) 266.323913574219 > (2805) > (2805) 36 > (2805) E > (2805) 2 > (2805) MyriaScreenII > (2805) http://myriascreen.com/ > (2805) [nH]1c(n(c2c(c1=O)n(c(n2)SC)CC(C)=C)C)=O > (2805) 3-methyl-7-(2-methylprop-2-enyl)-8-methylthio-1,3,7-trihydropurine-2,6-dione > (2805) 6 > (2805) 4 > (2805) 3 > (2805) -3.5749192237854 > (2805) 1.51997900009155 > (2805) 2 > (2805) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -3.3500 0.4800 0.0000 N 0 0 0 0 0 0 -3.3500 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5100 -0.9700 0.0000 N 0 0 0 0 0 0 -1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 0.4800 0.0000 C 0 0 0 0 0 0 -2.5100 0.9700 0.0000 C 0 0 0 0 0 0 -2.5100 1.9400 0.0000 O 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 N 0 0 0 0 0 0 0.8400 -0.9700 0.0000 S 0 0 0 0 0 0 1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 2.5100 -0.9700 0.0000 C 0 0 0 0 0 0 3.3500 -0.4800 0.0000 C 0 0 0 0 0 0 4.1900 -0.9700 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 0.4800 0.0000 C 0 0 0 0 0 0 2.5100 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 1.4500 0.0000 C 0 0 0 0 0 0 -2.5100 -1.9400 0.0000 C 0 0 0 0 0 0 -4.1900 -0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 17 19 2 0 M END > (2806) R552887 > (2806) C14H20N4O2S > (2806) 308.404571533203 > (2806) > (2806) 36 > (2806) F > (2806) 2 > (2806) MyriaScreenII > (2806) http://myriascreen.com/ > (2806) [nH]1c(n(c2c(c1=O)n(c(n2)SCCCC)CC(C)=C)C)=O > (2806) 8-butylthio-3-methyl-7-(2-methylprop-2-enyl)-1,3,7-trihydropurine-2,6-dione > (2806) 6 > (2806) 4 > (2806) 6 > (2806) -4.23847007751465 > (2806) 2.91075491905212 > (2806) 2 > (2806) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.9300 0.4800 0.0000 N 0 0 0 0 0 0 -2.9300 -0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9700 0.0000 N 0 0 0 0 0 0 -1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 1.9400 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 1.2600 -0.9700 0.0000 S 0 0 0 0 0 0 2.1000 -0.4800 0.0000 C 0 0 0 0 0 0 2.9300 -0.9700 0.0000 C 0 0 0 0 0 0 3.7700 -0.4800 0.0000 C 0 0 0 0 0 0 2.1000 -1.4500 0.0000 C 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 2.1000 0.4800 0.0000 C 0 0 0 0 0 0 2.9300 0.9700 0.0000 C 0 0 0 0 0 0 2.1000 1.4500 0.0000 C 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 C 0 0 0 0 0 0 -3.7700 -0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 2 0 16 17 1 0 17 18 1 0 17 19 2 0 M END > (2807) R552976 > (2807) C14H18N4O2S > (2807) 306.388671875 > (2807) > (2807) 36 > (2807) G > (2807) 2 > (2807) MyriaScreenII > (2807) http://myriascreen.com/ > (2807) [nH]1c(n(c2c(c1=O)n(c(n2)SC(C=C)C)CC(C)=C)C)=O > (2807) 3-methyl-7-(2-methylprop-2-enyl)-8-(1-methylprop-2-enylthio)-1,3,7-trihydropur ine-2,6-dione > (2807) 6 > (2807) 4 > (2807) 5 > (2807) -4.13998889923096 > (2807) 2.61655807495117 > (2807) 2 > (2807) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.9400 0.7300 0.0000 N 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.7300 0.0000 N 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 2.1900 0.0000 O 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 1.2600 -0.7300 0.0000 N 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 2.9400 -0.7300 0.0000 C 0 0 0 0 0 0 2.9400 -1.7000 0.0000 N 0 0 0 0 0 0 2.1000 -2.1900 0.0000 C 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 3.7900 -2.1900 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 0.7300 0.0000 C 0 0 0 0 0 0 2.9400 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 1.7000 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 -3.7900 -0.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 18 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 18 19 1 0 19 20 1 0 19 21 2 0 M END > (2808) R553131 > (2808) C15H22N6O2 > (2808) 318.37890625 > (2808) > (2808) 36 > (2808) H > (2808) 2 > (2808) MyriaScreenII > (2808) http://myriascreen.com/ > (2808) [nH]1c(n(c2c(c1=O)n(c(n2)N1CCN(CC1)C)CC(C)=C)C)=O > (2808) 3-methyl-8-(4-methylpiperazinyl)-7-(2-methylprop-2-enyl)-1,3,7-trihydropurine- 2,6-dione > (2808) 8 > (2808) 4 > (2808) 2 > (2808) -3.57622337341309 > (2808) 0.35612154006958 > (2808) 2 > (2808) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -3.7800 0.4800 0.0000 N 0 0 0 0 0 0 -3.7800 -0.4900 0.0000 C 0 0 0 0 0 0 -2.9400 -0.9700 0.0000 N 0 0 0 0 0 0 -2.1000 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1000 0.4800 0.0000 C 0 0 0 0 0 0 -2.9400 0.9700 0.0000 C 0 0 0 0 0 0 -2.9400 1.9400 0.0000 O 0 0 0 0 0 0 -0.4200 0.4800 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 N 0 0 0 0 0 0 0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 0.4200 -1.9400 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4600 0.0000 C 0 0 0 0 0 0 0.4200 0.9700 0.0000 C 0 0 0 0 0 0 1.2600 0.4800 0.0000 C 0 0 0 0 0 0 2.1000 0.9700 0.0000 C 0 0 0 0 0 0 2.9400 0.4800 0.0000 O 0 0 0 0 0 0 3.7800 0.9700 0.0000 C 0 0 0 0 0 0 4.6200 0.4800 0.0000 C 0 0 0 0 0 0 3.7800 1.9400 0.0000 C 0 0 0 0 0 0 1.2600 -0.4900 0.0000 O 0 0 0 0 0 0 -2.9400 -1.9400 0.0000 C 0 0 0 0 0 0 -4.6200 -0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 14 15 1 0 15 16 1 0 15 21 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 M END > (2809) R553506 > (2809) C14H23N5O4 > (2809) 325.367919921875 > (2809) > (2809) 36 > (2809) A > (2809) 3 > (2809) MyriaScreenII > (2809) http://myriascreen.com/ > (2809) [nH]1c(n(c2c(c1=O)n(c(n2)N(C)C)CC(COC(C)C)O)C)=O > (2809) 8-(dimethylamino)-7-[2-hydroxy-3-(methylethoxy)propyl]-3-methyl-1,3,7-trihydro purine-2,6-dione > (2809) 9 > (2809) 4 > (2809) 6 > (2809) -3.1531126499176 > (2809) -0.777071177959442 > (2809) 4 > (2809) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -3.7900 0.7300 0.0000 N 0 0 0 0 0 0 -3.7900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 -0.7300 0.0000 N 0 0 0 0 0 0 -2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 0.7300 0.0000 C 0 0 0 0 0 0 -2.9500 1.2200 0.0000 C 0 0 0 0 0 0 -2.9500 2.1900 0.0000 O 0 0 0 0 0 0 -0.4200 0.7300 0.0000 N 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.7300 0.0000 N 0 0 0 0 0 0 0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 0.4200 -1.7000 0.0000 C 0 0 0 0 0 0 1.2600 -2.1900 0.0000 C 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 2.1100 -0.7300 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 1.2600 0.7300 0.0000 C 0 0 0 0 0 0 2.1100 1.2200 0.0000 C 0 0 0 0 0 0 2.9500 0.7300 0.0000 O 0 0 0 0 0 0 3.7900 1.2200 0.0000 C 0 0 0 0 0 0 3.7900 2.1900 0.0000 C 0 0 0 0 0 0 4.6300 0.7300 0.0000 C 0 0 0 0 0 0 1.2600 1.7000 0.0000 O 0 0 0 0 0 0 -2.9500 -1.7000 0.0000 C 0 0 0 0 0 0 -4.6300 -0.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 25 2 0 3 4 1 0 3 24 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 16 17 1 0 17 18 1 0 17 23 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 M END > (2810) R553514 > (2810) C16H27N5O4 > (2810) 353.421691894531 > (2810) > (2810) 36 > (2810) B > (2810) 3 > (2810) MyriaScreenII > (2810) http://myriascreen.com/ > (2810) [nH]1c(n(c2c(c1=O)n(c(n2)N(CC)CC)CC(COC(C)C)O)C)=O > (2810) 8-(diethylamino)-7-[2-hydroxy-3-(methylethoxy)propyl]-3-methyl-1,3,7-trihydrop urine-2,6-dione > (2810) 9 > (2810) 4 > (2810) 8 > (2810) -3.61474680900574 > (2810) 0.216715544462204 > (2810) 4 > (2810) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.4100 -0.9500 0.0000 S 0 0 0 0 0 0 -0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 0.4800 0.0000 C 0 0 0 0 0 0 1.2400 0.4800 0.0000 N 0 0 0 0 0 0 1.2300 -0.4700 0.0000 C 0 0 0 0 0 0 2.0500 -0.9500 0.0000 N 0 0 0 0 0 0 2.8700 -0.4700 0.0000 C 0 0 0 0 0 0 2.8700 0.4700 0.0000 O 0 0 0 0 0 0 3.6900 -0.9500 0.0000 C 0 0 0 0 0 0 3.6900 -1.9000 0.0000 C 0 0 0 0 0 0 5.3400 -1.9000 0.0000 C 0 0 0 0 0 0 5.3400 -0.9500 0.0000 C 0 0 0 0 0 0 4.5200 -0.4800 0.0000 O 0 0 0 0 0 0 -1.2300 -0.9500 0.0000 S 0 0 0 0 0 0 -1.2300 -1.9000 0.0000 O 0 0 0 0 0 0 -1.2300 0.0000 0.0000 O 0 0 0 0 0 0 -2.0500 -0.4700 0.0000 C 0 0 0 0 0 0 -2.0500 0.4800 0.0000 C 0 0 0 0 0 0 -2.8700 0.9500 0.0000 C 0 0 0 0 0 0 -3.6900 0.4800 0.0000 C 0 0 0 0 0 0 -3.6900 -0.4700 0.0000 C 0 0 0 0 0 0 -2.8700 -0.9500 0.0000 C 0 0 0 0 0 0 -4.5200 0.9500 0.0000 N 0 0 0 0 0 0 -5.3400 0.4800 0.0000 O 0 0 0 0 0 0 -4.5200 1.9000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 23 25 2 0 M CHG 2 23 1 24 -1 M END > (2811) R554901 > (2811) C14H9N3O6S2 > (2811) 379.374084472656 > (2811) > (2811) 36 > (2811) C > (2811) 3 > (2811) MyriaScreenII > (2811) http://myriascreen.com/ > (2811) s1c(cnc1NC(=O)c1ccco1)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O > (2811) 2-furyl-N-{5-[(4-nitrophenyl)sulfonyl](1,3-thiazol-2-yl)}carboxamide > (2811) 9 > (2811) 4 > (2811) 2 > (2811) -3.58606338500977 > (2811) 0.524217903614044 > (2811) 6 > (2811) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.9300 0.4800 0.0000 N 0 0 0 0 0 0 -2.9300 -0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9700 0.0000 N 0 0 0 0 0 0 -1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 1.9400 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 1.2600 -0.9700 0.0000 S 0 0 0 0 0 0 2.1000 -0.4800 0.0000 C 0 0 0 0 0 0 2.9300 -0.9700 0.0000 C 0 0 0 0 0 0 3.7700 -0.4800 0.0000 C 0 0 0 0 0 0 2.1000 -1.4500 0.0000 C 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 2.1000 0.4800 0.0000 C 0 0 0 0 0 0 2.9300 0.9700 0.0000 O 0 0 0 0 0 0 3.7700 0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 C 0 0 0 0 0 0 -3.7700 -0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 2 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (2812) R555320 > (2812) C13H18N4O3S > (2812) 310.377075195313 > (2812) > (2812) 36 > (2812) D > (2812) 3 > (2812) MyriaScreenII > (2812) http://myriascreen.com/ > (2812) [nH]1c(n(c2c(c1=O)n(c(n2)SC(C=C)C)CCOC)C)=O > (2812) 7-(2-methoxyethyl)-3-methyl-8-(1-methylprop-2-enylthio)-1,3,7-trihydropurine-2 ,6-dione > (2812) 7 > (2812) 4 > (2812) 6 > (2812) -3.61213254928589 > (2812) 0.905727982521057 > (2812) 3 > (2812) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.9400 0.7300 0.0000 N 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.7300 0.0000 N 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 2.1900 0.0000 O 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 1.2600 -0.7300 0.0000 N 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 2.9400 -0.7300 0.0000 C 0 0 0 0 0 0 2.9400 -1.7000 0.0000 N 0 0 0 0 0 0 2.1000 -2.1900 0.0000 C 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 3.7900 -2.1900 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 0.7300 0.0000 C 0 0 0 0 0 0 2.9400 1.2100 0.0000 O 0 0 0 0 0 0 3.7900 0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 -3.7900 -0.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 18 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (2813) R555533 > (2813) C14H22N6O3 > (2813) 322.367309570313 > (2813) > (2813) 36 > (2813) E > (2813) 3 > (2813) MyriaScreenII > (2813) http://myriascreen.com/ > (2813) [nH]1c(n(c2c(c1=O)n(c(n2)N1CCN(CC1)C)CCOC)C)=O > (2813) 7-(2-methoxyethyl)-3-methyl-8-(4-methylpiperazinyl)-1,3,7-trihydropurine-2,6-d ione > (2813) 9 > (2813) 4 > (2813) 3 > (2813) -3.04862666130066 > (2813) -1.35444951057434 > (2813) 3 > (2813) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.9300 0.4800 0.0000 N 0 0 0 0 0 0 -2.9300 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 -0.9700 0.0000 N 0 0 0 0 0 0 -1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 0.9700 0.0000 C 0 0 0 0 0 0 -2.0900 1.9300 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 1.2600 -0.9700 0.0000 N 0 0 0 0 0 0 2.0900 -0.4800 0.0000 C 0 0 0 0 0 0 2.9300 -0.9700 0.0000 C 0 0 0 0 0 0 3.7700 -0.4800 0.0000 O 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 2.0900 0.4800 0.0000 C 0 0 0 0 0 0 2.9300 0.9700 0.0000 O 0 0 0 0 0 0 3.7700 0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 -1.9300 0.0000 C 0 0 0 0 0 0 -3.7700 -0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (2814) R555584 > (2814) C11H17N5O4 > (2814) 283.287292480469 > (2814) > (2814) 36 > (2814) F > (2814) 3 > (2814) MyriaScreenII > (2814) http://myriascreen.com/ > (2814) [nH]1c(n(c2c(c1=O)n(c(n2)NCCO)CCOC)C)=O > (2814) 8-[(2-hydroxyethyl)amino]-7-(2-methoxyethyl)-3-methyl-1,3,7-trihydropurine-2,6 -dione > (2814) 9 > (2814) 4 > (2814) 6 > (2814) -2.29536724090576 > (2814) -2.48014068603516 > (2814) 4 > (2814) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.9200 0.4800 0.0000 N 0 0 0 0 0 0 -2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 N 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 1.9300 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 1.2500 -0.9600 0.0000 N 0 0 0 0 0 0 2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 2.0800 0.4800 0.0000 C 0 0 0 0 0 0 2.9200 0.9600 0.0000 O 0 0 0 0 0 0 3.7500 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 -1.9300 0.0000 C 0 0 0 0 0 0 -3.7500 -0.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 17 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 13 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (2815) R555592 > (2815) C10H15N5O3 > (2815) 253.261001586914 > (2815) > (2815) 36 > (2815) G > (2815) 3 > (2815) MyriaScreenII > (2815) http://myriascreen.com/ > (2815) [nH]1c(n(c2c(c1=O)n(c(n2)NC)CCOC)C)=O > (2815) 7-(2-methoxyethyl)-3-methyl-8-(methylamino)-1,3,7-trihydropurine-2,6-dione > (2815) 8 > (2815) 4 > (2815) 3 > (2815) -2.50582909584045 > (2815) -1.57813847064972 > (2815) 3 > (2815) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.9400 0.7300 0.0000 N 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.7300 0.0000 N 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 2.1800 0.0000 O 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 1.2600 -0.7300 0.0000 N 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 2.1000 -2.1800 0.0000 C 0 0 0 0 0 0 2.9400 -1.7000 0.0000 N 0 0 0 0 0 0 2.9400 -0.7300 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 3.7800 -2.1800 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 0.7300 0.0000 C 0 0 0 0 0 0 1.2600 2.1800 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 -3.7800 -0.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 22 2 0 3 4 1 0 3 21 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 18 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 18 19 1 0 18 20 1 0 M END > (2816) R555932 > (2816) C14H22N6O2 > (2816) 306.367919921875 > (2816) > (2816) 36 > (2816) H > (2816) 3 > (2816) MyriaScreenII > (2816) http://myriascreen.com/ > (2816) [nH]1c(n(c2c(c1=O)n(c(n2)N1CCN(CC1)C)C(C)C)C)=O > (2816) 3-methyl-7-(methylethyl)-8-(4-methylpiperazinyl)-1,3,7-trihydropurine-2,6-dion e > (2816) 8 > (2816) 4 > (2816) 1 > (2816) -3.3914213180542 > (2816) -2.88330428302288E-02 > (2816) 2 > (2816) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.9300 0.7300 0.0000 N 0 0 0 0 0 0 -2.9300 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.7300 0.0000 N 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 2.1800 0.0000 O 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 1.2600 -0.7300 0.0000 N 0 0 0 0 0 0 1.2600 -1.6900 0.0000 C 0 0 0 0 0 0 2.1000 -2.1800 0.0000 C 0 0 0 0 0 0 2.9300 -1.6900 0.0000 N 0 0 0 0 0 0 2.9300 -0.7300 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 3.7700 -2.1800 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -1.6900 0.0000 C 0 0 0 0 0 0 -3.7700 -0.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 18 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 M END > (2817) R556033 > (2817) C12H18N6O2 > (2817) 278.314147949219 > (2817) > (2817) 36 > (2817) A > (2817) 4 > (2817) MyriaScreenII > (2817) http://myriascreen.com/ > (2817) [nH]1c(n(c2c(c1=O)n(c(n2)N1CCN(CC1)C)C)C)=O > (2817) 3,7-dimethyl-8-(4-methylpiperazinyl)-1,3,7-trihydropurine-2,6-dione > (2817) 8 > (2817) 4 > (2817) 0 > (2817) -2.93661689758301 > (2817) -0.999349594116211 > (2817) 2 > (2817) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.9100 0.4800 0.0000 N 0 0 0 0 0 0 -2.9100 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 N 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 1.9200 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 1.2500 -0.9600 0.0000 N 0 0 0 0 0 0 2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 2.9100 -0.9600 0.0000 C 0 0 0 0 0 0 3.7500 -0.4800 0.0000 C 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 -1.9200 0.0000 C 0 0 0 0 0 0 -3.7500 -0.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 17 2 0 3 4 1 0 3 16 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 M END > (2818) R556807 > (2818) C10H13N5O2 > (2818) 235.245727539063 > (2818) > (2818) 36 > (2818) B > (2818) 4 > (2818) MyriaScreenII > (2818) http://myriascreen.com/ > (2818) [nH]1c(n(c2c(c1=O)n(c(n2)NCC=C)C)C)=O > (2818) 3,7-dimethyl-8-(prop-2-enylamino)-1,3,7-trihydropurine-2,6-dione > (2818) 7 > (2818) 4 > (2818) 2 > (2818) -2.77911925315857 > (2818) -0.447028309106827 > (2818) 2 > (2818) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.8400 -2.1900 0.0000 N 0 0 0 0 0 0 1.6900 -1.7000 0.0000 C 0 0 0 0 0 0 1.6900 -0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 C 0 0 0 0 0 0 1.6900 1.2200 0.0000 C 0 0 0 0 0 0 1.6900 2.1900 0.0000 C 0 0 0 0 0 0 0.8400 2.6800 0.0000 C 0 0 0 0 0 0 0.0000 2.1900 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.8400 3.6500 0.0000 F 0 0 0 0 0 0 3.3700 -0.7300 0.0000 N 0 0 0 0 0 0 3.3700 -1.7000 0.0000 C 0 0 0 0 0 0 2.5300 -2.1900 0.0000 N 0 0 0 0 0 0 -0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 -1.6900 -1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 -2.1900 0.0000 C 0 0 0 0 0 0 -2.5300 -3.1600 0.0000 C 0 0 0 0 0 0 -1.6900 -3.6500 0.0000 C 0 0 0 0 0 0 -0.8400 -3.1600 0.0000 C 0 0 0 0 0 0 -3.3700 -3.6500 0.0000 F 0 0 0 0 0 0 -3.3700 -1.7000 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 15 16 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (2819) R556947 > (2819) C17H11F3N4 > (2819) 328.296508789063 > (2819) > (2819) 36 > (2819) C > (2819) 4 > (2819) MyriaScreenII > (2819) http://myriascreen.com/ > (2819) C1=C(Nc2n(C1c1ccc(cc1)F)ncn2)c1cc(c(cc1)F)F > (2819) 5-(3,4-difluorophenyl)-7-(4-fluorophenyl)-4,7,8-trihydro-1,2,4-triazolo[1,5-a] pyrimidine > (2819) 4 > (2819) 4 > (2819) 1 > (2819) -4.4772162437439 > (2819) 3.97890067100525 > (2819) 0 > (2819) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.8400 -2.1900 0.0000 N 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 C 0 0 0 0 0 0 1.6800 1.2200 0.0000 C 0 0 0 0 0 0 1.6800 2.1900 0.0000 C 0 0 0 0 0 0 0.8400 2.6700 0.0000 C 0 0 0 0 0 0 0.0000 2.1900 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.8400 3.6500 0.0000 C 0 0 0 0 0 0 3.3700 -0.7300 0.0000 N 0 0 0 0 0 0 3.3700 -1.7000 0.0000 C 0 0 0 0 0 0 2.5300 -2.1900 0.0000 N 0 0 0 0 0 0 -0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 -1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 -2.1900 0.0000 C 0 0 0 0 0 0 -2.5300 -3.1600 0.0000 C 0 0 0 0 0 0 -1.6800 -3.6500 0.0000 C 0 0 0 0 0 0 -0.8400 -3.1600 0.0000 C 0 0 0 0 0 0 -3.3700 -3.6500 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 15 16 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (2820) R556998 > (2820) C18H15FN4 > (2820) 306.342468261719 > (2820) > (2820) 36 > (2820) D > (2820) 4 > (2820) MyriaScreenII > (2820) http://myriascreen.com/ > (2820) C1=C(Nc2n(C1c1ccc(cc1)C)ncn2)c1ccc(cc1)F > (2820) 5-(4-fluorophenyl)-7-(4-methylphenyl)-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyri midine > (2820) 4 > (2820) 4 > (2820) 0 > (2820) -4.71064805984497 > (2820) 4.5012412071228 > (2820) 0 > (2820) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -1.7100 0.0000 C 0 0 0 0 0 0 0.8400 -2.1900 0.0000 N 0 0 0 0 0 0 1.6900 -1.7100 0.0000 C 0 0 0 0 0 0 1.6900 -0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 C 0 0 0 0 0 0 1.6900 1.2200 0.0000 C 0 0 0 0 0 0 1.6900 2.1900 0.0000 C 0 0 0 0 0 0 0.8400 2.6800 0.0000 C 0 0 0 0 0 0 0.0000 2.1900 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.8400 3.6500 0.0000 Cl 0 0 0 0 0 0 2.5300 0.7300 0.0000 Cl 0 0 0 0 0 0 3.3800 -0.7300 0.0000 N 0 0 0 0 0 0 3.3800 -1.7100 0.0000 C 0 0 0 0 0 0 2.5300 -2.1900 0.0000 N 0 0 0 0 0 0 -0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 -1.6900 -1.7100 0.0000 C 0 0 0 0 0 0 -2.5300 -2.1900 0.0000 C 0 0 0 0 0 0 -2.5300 -3.1700 0.0000 C 0 0 0 0 0 0 -1.6900 -3.6500 0.0000 C 0 0 0 0 0 0 -0.8400 -3.1700 0.0000 C 0 0 0 0 0 0 -3.3800 -3.6500 0.0000 F 0 0 0 0 0 0 -3.3800 -1.7100 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 1 0 4 17 2 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 15 16 2 0 16 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (2821) R557099 > (2821) C17H10Cl2F2N4 > (2821) 379.195556640625 > (2821) > (2821) 36 > (2821) E > (2821) 4 > (2821) MyriaScreenII > (2821) http://myriascreen.com/ > (2821) C1=C(Nc2n(C1c1c(cc(cc1)Cl)Cl)ncn2)c1cc(c(cc1)F)F > (2821) 7-(2,4-dichlorophenyl)-5-(3,4-difluorophenyl)-4,7,8-trihydro-1,2,4-triazolo[1, 5-a]pyrimidine > (2821) 4 > (2821) 4 > (2821) 2 > (2821) -4.92891693115234 > (2821) 4.98406267166138 > (2821) 0 > (2821) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -1.9500 0.0000 C 0 0 0 0 0 0 0.8400 -2.4400 0.0000 N 0 0 0 0 0 0 1.6900 -1.9500 0.0000 C 0 0 0 0 0 0 1.6900 -0.9700 0.0000 N 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 C 0 0 0 0 0 0 1.6900 0.9700 0.0000 C 0 0 0 0 0 0 1.6900 1.9500 0.0000 C 0 0 0 0 0 0 0.8400 2.4400 0.0000 C 0 0 0 0 0 0 0.0000 1.9500 0.0000 C 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 3.4100 0.0000 N 0 0 0 0 0 0 0.0000 3.9000 0.0000 C 0 0 0 0 0 0 1.6900 3.9000 0.0000 C 0 0 0 0 0 0 3.3800 -0.9700 0.0000 N 0 0 0 0 0 0 3.3800 -1.9500 0.0000 C 0 0 0 0 0 0 2.5300 -2.4400 0.0000 N 0 0 0 0 0 0 -0.8400 -2.4400 0.0000 C 0 0 0 0 0 0 -1.6900 -1.9500 0.0000 C 0 0 0 0 0 0 -2.5300 -2.4400 0.0000 C 0 0 0 0 0 0 -2.5300 -3.4100 0.0000 C 0 0 0 0 0 0 -1.6900 -3.9000 0.0000 C 0 0 0 0 0 0 -0.8400 -3.4100 0.0000 C 0 0 0 0 0 0 -3.3800 -3.9000 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 1 0 4 18 2 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 13 15 1 0 16 17 2 0 17 18 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 M END > (2822) R557102 > (2822) C19H18FN5 > (2822) 335.384033203125 > (2822) > (2822) 36 > (2822) F > (2822) 4 > (2822) MyriaScreenII > (2822) http://myriascreen.com/ > (2822) C1=C(Nc2n(C1c1ccc(cc1)N(C)C)ncn2)c1ccc(cc1)F > (2822) {4-[5-(4-fluorophenyl)(4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidin-7-yl)]phe nyl}dimethylamine > (2822) 5 > (2822) 4 > (2822) 0 > (2822) -4.82978057861328 > (2822) 4.34871673583984 > (2822) 0 > (2822) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.9800 0.0000 C 0 0 0 0 0 0 0.0000 -1.9500 0.0000 C 0 0 0 0 0 0 0.8500 -2.4400 0.0000 N 0 0 0 0 0 0 1.6900 -1.9500 0.0000 C 0 0 0 0 0 0 1.6900 -0.9800 0.0000 N 0 0 0 0 0 0 0.8500 -0.4900 0.0000 C 0 0 0 0 0 0 0.8500 0.4900 0.0000 C 0 0 0 0 0 0 1.6900 0.9800 0.0000 C 0 0 0 0 0 0 1.6900 1.9500 0.0000 C 0 0 0 0 0 0 0.8500 2.4400 0.0000 C 0 0 0 0 0 0 0.0000 1.9500 0.0000 C 0 0 0 0 0 0 0.0000 0.9800 0.0000 C 0 0 0 0 0 0 0.8500 3.4200 0.0000 O 0 0 0 0 0 0 0.0000 3.9000 0.0000 C 0 0 0 0 0 0 2.5400 2.4400 0.0000 O 0 0 0 0 0 0 3.3800 1.9500 0.0000 C 0 0 0 0 0 0 3.3800 -0.9800 0.0000 N 0 0 0 0 0 0 3.3800 -1.9500 0.0000 C 0 0 0 0 0 0 2.5400 -2.4400 0.0000 N 0 0 0 0 0 0 -0.8500 -2.4400 0.0000 C 0 0 0 0 0 0 -1.6900 -1.9500 0.0000 C 0 0 0 0 0 0 -2.5400 -2.4400 0.0000 C 0 0 0 0 0 0 -2.5400 -3.4200 0.0000 C 0 0 0 0 0 0 -1.6900 -3.9000 0.0000 C 0 0 0 0 0 0 -0.8500 -3.4200 0.0000 C 0 0 0 0 0 0 -3.3800 -3.9000 0.0000 F 0 0 0 0 0 0 -3.3800 -1.9500 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 1 0 17 18 2 0 18 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 23 26 1 0 24 25 2 0 M END > (2823) R557129 > (2823) C19H16F2N4O2 > (2823) 370.358612060547 > (2823) > (2823) 36 > (2823) G > (2823) 4 > (2823) MyriaScreenII > (2823) http://myriascreen.com/ > (2823) C1=C(Nc2n(C1c1cc(c(cc1)OC)OC)ncn2)c1cc(c(cc1)F)F > (2823) 4-[5-(3,4-difluorophenyl)(4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidin-7-yl)] -1,2-dimethoxybenzene > (2823) 6 > (2823) 4 > (2823) 4 > (2823) -4.5592679977417 > (2823) 3.55960130691528 > (2823) 2 > (2823) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -3.3300 1.6800 0.0000 C 0 0 0 0 0 0 -3.3300 0.7200 0.0000 C 0 0 0 0 0 0 -2.5000 0.2400 0.0000 C 0 0 0 0 0 0 -1.6600 0.7200 0.0000 C 0 0 0 0 0 0 -1.6600 1.6800 0.0000 C 0 0 0 0 0 0 -2.5000 2.1600 0.0000 C 0 0 0 0 0 0 -1.9500 1.2000 0.0000 C 0 0 0 0 0 0 0.0000 1.6800 0.0000 C 0 0 0 0 0 0 0.0000 0.7200 0.0000 N 0 0 0 0 0 0 -0.8300 0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 -0.7200 0.0000 O 0 0 0 0 0 0 0.8300 0.2400 0.0000 C 0 0 0 0 0 0 1.6700 0.7200 0.0000 C 0 0 0 0 0 0 2.5000 0.2400 0.0000 C 0 0 0 0 0 0 2.5000 -0.7200 0.0000 C 0 0 0 0 0 0 1.6600 -1.2000 0.0000 C 0 0 0 0 0 0 0.8300 -0.7200 0.0000 C 0 0 0 0 0 0 3.3300 -1.2000 0.0000 N 0 0 0 0 0 0 4.1600 -0.7200 0.0000 O 0 0 0 0 0 0 3.3300 -2.1600 0.0000 O 0 0 0 0 0 0 0.8300 2.1600 0.0000 O 0 0 0 0 0 0 -4.1600 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 8 21 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 18 20 2 0 M CHG 2 18 1 19 -1 M END > (2824) R557285 > (2824) C16H14N2O4 > (2824) 298.298248291016 > (2824) > (2824) 36 > (2824) H > (2824) 4 > (2824) MyriaScreenII > (2824) http://myriascreen.com/ > (2824) C1=C(C2C3C(C1C2)C(N(C3=O)c1ccc(cc1)[N+]([O-])=O)=O)C > (2824) 8-methyl-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.0<2,6>]dec-8-ene-3,5-dione > (2824) 6 > (2824) 4 > (2824) 0 > (2824) -4.50622940063477 > (2824) 4.0890212059021 > (2824) 4 > (2824) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.6800 0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 S 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.8400 -0.9700 0.0000 N 0 0 0 0 0 0 1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 1.6800 0.4900 0.0000 O 0 0 0 0 0 0 2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 2.5200 -1.9400 0.0000 C 0 0 0 0 0 0 3.3600 -2.4300 0.0000 C 0 0 0 0 0 0 4.2000 -1.9400 0.0000 C 0 0 0 0 0 0 4.2000 -0.9700 0.0000 C 0 0 0 0 0 0 3.3600 -0.4800 0.0000 C 0 0 0 0 0 0 5.0400 -0.4800 0.0000 Br 0 0 0 0 0 0 -2.5200 0.9700 0.0000 C 0 0 0 0 0 0 -3.3600 0.4800 0.0000 C 0 0 0 0 0 0 -4.2000 0.9700 0.0000 C 0 0 0 0 0 0 -4.2000 1.9400 0.0000 C 0 0 0 0 0 0 -3.3600 2.4300 0.0000 C 0 0 0 0 0 0 -2.5200 1.9400 0.0000 C 0 0 0 0 0 0 -5.0400 2.4300 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (2825) R557781 > (2825) C16H10BrFN2OS > (2825) 377.236694335938 > (2825) > (2825) 36 > (2825) A > (2825) 5 > (2825) MyriaScreenII > (2825) http://myriascreen.com/ > (2825) c1(csc(n1)NC(=O)c1cccc(c1)Br)c1ccc(cc1)F > (2825) (3-bromophenyl)-N-[4-(4-fluorophenyl)(1,3-thiazol-2-yl)]carboxamide > (2825) 3 > (2825) 4 > (2825) 1 > (2825) -4.75058555603027 > (2825) 4.62853527069092 > (2825) 1 > (2825) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.9400 2.1800 0.0000 N 0 0 0 0 0 0 -2.9400 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 0.7300 0.0000 N 0 0 0 0 0 0 -1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 2.1800 0.0000 N 0 0 0 0 0 0 -0.4200 0.7300 0.0000 C 0 0 0 0 0 0 0.4200 1.2100 0.0000 O 0 0 0 0 0 0 1.2600 0.7300 0.0000 C 0 0 0 0 0 0 2.1000 1.2100 0.0000 C 0 0 0 0 0 0 2.9400 0.7300 0.0000 C 0 0 0 0 0 0 2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 2.1000 -0.7300 0.0000 C 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 3.7800 -0.7300 0.0000 Cl 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 -2.1000 -2.1800 0.0000 C 0 0 0 0 0 0 -2.9400 -1.7000 0.0000 C 0 0 0 0 0 0 -2.9400 -0.7300 0.0000 C 0 0 0 0 0 0 -3.7800 0.7300 0.0000 S 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 15 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (2826) R558559 > (2826) C15H18ClN3OS > (2826) 323.846252441406 > (2826) > (2826) 36 > (2826) B > (2826) 5 > (2826) MyriaScreenII > (2826) http://myriascreen.com/ > (2826) n1c(n(c(n1)COc1ccc(cc1)Cl)C1CCCCC1)S > (2826) 5-[(4-chlorophenoxy)methyl]-4-cyclohexyl-1,2,4-triazole-3-thiol > (2826) 4 > (2826) 4 > (2826) 4 > (2826) -4.85651636123657 > (2826) 4.83306121826172 > (2826) 1 > (2826) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.5300 2.9200 0.0000 N 0 0 0 0 0 0 -2.5300 1.9500 0.0000 C 0 0 0 0 0 0 -1.6900 1.4600 0.0000 N 0 0 0 0 0 0 -0.8400 1.9500 0.0000 C 0 0 0 0 0 0 -0.8400 2.9200 0.0000 N 0 0 0 0 0 0 0.0000 1.4600 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.0000 0.0000 C 0 0 0 0 0 0 1.6900 0.4900 0.0000 C 0 0 0 0 0 0 1.6900 1.4600 0.0000 C 0 0 0 0 0 0 0.8400 1.9500 0.0000 C 0 0 0 0 0 0 2.5300 1.9500 0.0000 O 0 0 0 0 0 0 3.3800 1.4600 0.0000 C 0 0 0 0 0 0 2.5300 0.0000 0.0000 O 0 0 0 0 0 0 3.3800 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 O 0 0 0 0 0 0 0.0000 -1.4600 0.0000 C 0 0 0 0 0 0 -1.6900 0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 0.0000 0.0000 C 0 0 0 0 0 0 -2.5300 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6900 -1.4600 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 0.0000 0.0000 C 0 0 0 0 0 0 -1.6900 -2.4400 0.0000 O 0 0 0 0 0 0 -2.5300 -2.9200 0.0000 C 0 0 0 0 0 0 -3.3800 1.4600 0.0000 S 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 26 1 0 3 4 1 0 3 18 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 8 16 1 0 9 10 1 0 9 14 1 0 10 11 2 0 10 12 1 0 12 13 1 0 14 15 1 0 16 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 1 0 M END > (2827) R558699 > (2827) C18H19N3O4S > (2827) 373.432678222656 > (2827) > (2827) 36 > (2827) C > (2827) 5 > (2827) MyriaScreenII > (2827) http://myriascreen.com/ > (2827) n1c(n(c(n1)c1cc(c(c(c1)OC)OC)OC)c1ccc(cc1)OC)S > (2827) 4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-thiol > (2827) 7 > (2827) 4 > (2827) 3 > (2827) -4.56973457336426 > (2827) 3.18002367019653 > (2827) 4 > (2827) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.6700 0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 N 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.8300 0.9600 0.0000 C 0 0 0 0 0 0 1.6700 0.4800 0.0000 C 0 0 0 0 0 0 2.5000 0.9600 0.0000 C 0 0 0 0 0 0 3.3400 0.4800 0.0000 C 0 0 0 0 0 0 4.1700 0.9600 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 Br 0 0 0 0 0 0 -2.5000 -0.9600 0.0000 N 0 0 0 0 0 0 -3.3400 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3400 0.4800 0.0000 N 0 0 0 0 0 0 -2.5000 0.9600 0.0000 C 0 0 0 0 0 0 -2.5000 1.9300 0.0000 O 0 0 0 0 0 0 -4.1700 -0.9600 0.0000 O 0 0 0 0 0 0 -2.5000 -1.9300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 12 13 1 0 12 18 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 M END > (2828) R559555 > (2828) C11H15BrN4O2 > (2828) 315.169860839844 > (2828) > (2828) 36 > (2828) D > (2828) 5 > (2828) MyriaScreenII > (2828) http://myriascreen.com/ > (2828) c12c(nc(n2CCCCC)Br)n(c([nH]c1=O)=O)C > (2828) 8-bromo-3-methyl-7-pentyl-1,3,7-trihydropurine-2,6-dione > (2828) 6 > (2828) 4 > (2828) 4 > (2828) -3.6960301399231 > (2828) 1.90366554260254 > (2828) 2 > (2828) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.6700 0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9600 0.0000 N 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.8400 0.9600 0.0000 C 0 0 0 0 0 0 1.6700 0.4800 0.0000 C 0 0 0 0 0 0 2.5100 0.9600 0.0000 C 0 0 0 0 0 0 3.3400 0.4800 0.0000 C 0 0 0 0 0 0 4.1800 0.9600 0.0000 C 0 0 0 0 0 0 0.8400 -0.9600 0.0000 N 0 0 0 0 0 0 0.8400 -1.9300 0.0000 N 0 0 0 0 0 0 -2.5100 -0.9600 0.0000 N 0 0 0 0 0 0 -3.3400 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3400 0.4800 0.0000 N 0 0 0 0 0 0 -2.5100 0.9600 0.0000 C 0 0 0 0 0 0 -2.5100 1.9300 0.0000 O 0 0 0 0 0 0 -4.1800 -0.9600 0.0000 O 0 0 0 0 0 0 -2.5100 -1.9300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 13 14 1 0 13 19 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 M END > (2829) R559644 > (2829) C11H18N6O2 > (2829) 266.303161621094 > (2829) > (2829) 36 > (2829) E > (2829) 5 > (2829) MyriaScreenII > (2829) http://myriascreen.com/ > (2829) c12c(nc(n2CCCCC)NN)n(c([nH]c1=O)=O)C > (2829) 8-hydrazino-3-methyl-7-pentyl-1,3,7-trihydropurine-2,6-dione > (2829) 8 > (2829) 4 > (2829) 4 > (2829) -3.09949278831482 > (2829) 0.668967068195343 > (2829) 2 > (2829) 4 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -2.4200 0.9300 0.0000 C 0 0 0 0 0 0 -2.4200 0.0000 0.0000 C 0 0 0 0 0 0 -1.6100 -0.4700 0.0000 O 0 0 0 0 0 0 -0.8100 0.0000 0.0000 C 0 0 0 0 0 0 -0.8100 0.9300 0.0000 C 0 0 0 0 0 0 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 0.8100 0.0000 0.0000 N 0 0 0 0 0 0 1.6100 -0.4700 0.0000 C 0 0 0 0 0 0 2.4200 0.0000 0.0000 C 0 0 0 0 0 0 3.2300 -0.4700 0.0000 O 0 0 0 0 0 0 4.0300 0.0000 0.0000 C 0 0 0 0 0 0 4.0300 0.9300 0.0000 C 0 0 0 0 0 0 2.4200 0.9300 0.0000 C 0 0 0 0 0 0 0.0000 -1.4000 0.0000 O 0 0 0 0 0 0 -3.2300 -0.4700 0.0000 C 0 0 0 0 0 0 -4.0300 0.0000 0.0000 C 0 0 0 0 0 0 -4.0300 0.9300 0.0000 C 0 0 0 0 0 0 -3.2300 1.4000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 14 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (2830) R560847 > (2830) C14H11NO3 > (2830) 241.246276855469 > (2830) > (2830) 36 > (2830) F > (2830) 5 > (2830) MyriaScreenII > (2830) http://myriascreen.com/ > (2830) c12c(oc(c2)C(NCc2occc2)=O)cccc1 > (2830) benzo[d]furan-2-yl-N-(2-furylmethyl)carboxamide > (2830) 4 > (2830) 4 > (2830) 3 > (2830) -3.93779945373535 > (2830) 3.04867744445801 > (2830) 3 > (2830) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -2.8800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.8800 -1.4300 0.0000 C 0 0 0 0 0 0 -2.0600 -1.9000 0.0000 N 0 0 0 0 0 0 -1.2300 -1.4300 0.0000 C 0 0 0 0 0 0 -1.2300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4100 0.0000 0.0000 C 0 0 0 0 0 0 0.4100 -0.4800 0.0000 S 0 0 0 0 0 0 1.2300 0.0000 0.0000 C 0 0 0 0 0 0 1.2300 0.9500 0.0000 N 0 0 0 0 0 0 -0.4100 0.9500 0.0000 C 0 0 0 0 0 0 -1.2300 1.4300 0.0000 O 0 0 0 0 0 0 2.0600 1.4300 0.0000 C 0 0 0 0 0 0 2.8800 0.9500 0.0000 C 0 0 0 0 0 0 3.7000 1.4300 0.0000 C 0 0 0 0 0 0 3.7000 2.3800 0.0000 C 0 0 0 0 0 0 2.8800 2.8500 0.0000 C 0 0 0 0 0 0 2.0600 2.3800 0.0000 C 0 0 0 0 0 0 4.5300 0.9500 0.0000 Cl 0 0 0 0 0 0 2.0600 -0.4800 0.0000 S 0 0 0 0 0 0 -0.4100 -1.9000 0.0000 O 0 0 0 0 0 0 -2.0600 -2.8500 0.0000 C 0 0 0 0 0 0 -3.7000 -1.9000 0.0000 C 0 0 0 0 0 0 -4.5300 -1.4300 0.0000 C 0 0 0 0 0 0 -4.5300 -0.4800 0.0000 C 0 0 0 0 0 0 -3.7000 0.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 20 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 19 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (2831) R561509 > (2831) C18H11ClN2O2S2 > (2831) 386.88232421875 > (2831) > (2831) 36 > (2831) G > (2831) 5 > (2831) MyriaScreenII > (2831) http://myriascreen.com/ > (2831) c1/2c(N(C(C2=C2\SC(N(C2=O)c2cc(ccc2)Cl)=S)=O)C)cccc1 > (2831) 3-(3-chlorophenyl)-5-(1-methyl-2-oxobenzo[d]azolin-3-ylidene)-2-thioxo-1,3-thi azolidin-4-one > (2831) 4 > (2831) 4 > (2831) 0 > (2831) -4.89695596694946 > (2831) 3.92405557632446 > (2831) 2 > (2831) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.4800 0.0000 N 0 0 0 0 0 0 -0.4200 0.9600 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 1.2500 0.9600 0.0000 O 0 0 0 0 0 0 2.0800 0.4800 0.0000 C 0 0 0 0 0 0 2.9200 0.9600 0.0000 C 0 0 0 0 0 0 3.7500 0.4800 0.0000 C 0 0 0 0 0 0 3.7500 -0.4800 0.0000 C 0 0 0 0 0 0 2.9200 -0.9600 0.0000 C 0 0 0 0 0 0 2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 2.9200 -1.9300 0.0000 Cl 0 0 0 0 0 0 2.9200 1.9300 0.0000 Cl 0 0 0 0 0 0 -0.4200 1.9200 0.0000 O 0 0 0 0 0 0 -2.0800 0.9600 0.0000 C 0 0 0 0 0 0 -2.9200 0.4800 0.0000 S 0 0 0 0 0 0 -3.7500 0.9600 0.0000 C 0 0 0 0 0 0 -3.7500 1.9200 0.0000 C 0 0 0 0 0 0 -2.0800 1.9200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 14 1 0 2 3 1 0 2 13 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 6 12 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (2832) R562602 > (2832) C11H8Cl2N2O2S > (2832) 303.168212890625 > (2832) > (2832) 36 > (2832) H > (2832) 5 > (2832) MyriaScreenII > (2832) http://myriascreen.com/ > (2832) N(C(COc1c(ccc(c1)Cl)Cl)=O)c1sccn1 > (2832) 2-(2,5-dichlorophenoxy)-N-(1,3-thiazol-2-yl)acetamide > (2832) 4 > (2832) 4 > (2832) 3 > (2832) -3.81844854354858 > (2832) 2.38558053970337 > (2832) 2 > (2832) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.7900 1.2200 0.0000 C 0 0 0 0 0 0 -2.9500 1.7000 0.0000 C 0 0 0 0 0 0 -2.1100 1.2200 0.0000 O 0 0 0 0 0 0 -2.1100 0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 2.9500 -1.7000 0.0000 C 0 0 0 0 0 0 3.7900 -1.2200 0.0000 C 0 0 0 0 0 0 3.7900 -0.2400 0.0000 C 0 0 0 0 0 0 2.9500 0.2400 0.0000 C 0 0 0 0 0 0 4.6300 0.2400 0.0000 O 0 0 0 0 0 0 5.4800 -0.2400 0.0000 C 0 0 0 0 0 0 4.6300 -1.7000 0.0000 O 0 0 0 0 0 0 5.4800 -1.2200 0.0000 C 0 0 0 0 0 0 -1.2600 -1.2200 0.0000 O 0 0 0 0 0 0 -2.9500 2.6800 0.0000 C 0 0 0 0 0 0 -3.7900 3.1600 0.0000 C 0 0 0 0 0 0 -4.6300 2.6800 0.0000 C 0 0 0 0 0 0 -4.6300 1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 20 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 18 1 0 14 15 2 0 14 16 1 0 16 17 1 0 18 19 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (2833) R562920 > (2833) C19H19NO4 > (2833) 325.364196777344 > (2833) > (2833) 36 > (2833) A > (2833) 6 > (2833) MyriaScreenII > (2833) http://myriascreen.com/ > (2833) c12c(oc(c2)C(NCCc2ccc(c(c2)OC)OC)=O)cccc1 > (2833) benzo[d]furan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]carboxamide > (2833) 5 > (2833) 4 > (2833) 6 > (2833) -4.64361619949341 > (2833) 4.00835132598877 > (2833) 4 > (2833) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -4.2100 1.2200 0.0000 C 0 0 0 0 0 0 -4.2100 0.2400 0.0000 C 0 0 0 0 0 0 -3.3700 -0.2400 0.0000 O 0 0 0 0 0 0 -2.5300 0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 1.2200 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 2.5300 0.2400 0.0000 O 0 0 0 0 0 0 3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 3.3700 -1.2200 0.0000 C 0 0 0 0 0 0 4.2100 -1.7000 0.0000 C 0 0 0 0 0 0 5.0500 -1.2200 0.0000 C 0 0 0 0 0 0 5.0500 -0.2400 0.0000 C 0 0 0 0 0 0 4.2100 0.2400 0.0000 C 0 0 0 0 0 0 5.9000 -1.7000 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 O 0 0 0 0 0 0 -1.6800 -1.2200 0.0000 O 0 0 0 0 0 0 -5.0500 -0.2400 0.0000 C 0 0 0 0 0 0 -5.9000 0.2400 0.0000 C 0 0 0 0 0 0 -5.9000 1.2200 0.0000 C 0 0 0 0 0 0 -5.0500 1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 20 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (2834) R562947 > (2834) C18H16N2O4 > (2834) 324.336120605469 > (2834) > (2834) 36 > (2834) B > (2834) 6 > (2834) MyriaScreenII > (2834) http://myriascreen.com/ > (2834) c12c(oc(c2)C(NNC(COc2ccc(cc2)C)=O)=O)cccc1 > (2834) N-(benzo[d]furan-2-ylcarbonylamino)-2-(4-methylphenoxy)acetamide > (2834) 6 > (2834) 4 > (2834) 4 > (2834) -4.20236921310425 > (2834) 3.09684443473816 > (2834) 4 > (2834) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.8400 -2.1900 0.0000 N 0 0 0 0 0 0 1.6900 -1.7000 0.0000 C 0 0 0 0 0 0 1.6900 -0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 C 0 0 0 0 0 0 1.6900 1.2200 0.0000 C 0 0 0 0 0 0 1.6900 2.1900 0.0000 C 0 0 0 0 0 0 0.8400 2.6800 0.0000 C 0 0 0 0 0 0 0.0000 2.1900 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 Cl 0 0 0 0 0 0 0.8400 3.6500 0.0000 Cl 0 0 0 0 0 0 3.3700 -0.7300 0.0000 N 0 0 0 0 0 0 3.3700 -1.7000 0.0000 C 0 0 0 0 0 0 2.5300 -2.1900 0.0000 N 0 0 0 0 0 0 -0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 -0.8400 -3.1600 0.0000 C 0 0 0 0 0 0 -1.6900 -3.6500 0.0000 C 0 0 0 0 0 0 -2.5300 -3.1600 0.0000 C 0 0 0 0 0 0 -2.5300 -2.1900 0.0000 C 0 0 0 0 0 0 -1.6900 -1.7000 0.0000 C 0 0 0 0 0 0 -3.3700 -3.6500 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 1 0 4 17 2 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 15 16 2 0 16 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (2835) R563617 > (2835) C17H11Cl2FN4 > (2835) 361.205108642578 > (2835) > (2835) 36 > (2835) C > (2835) 6 > (2835) MyriaScreenII > (2835) http://myriascreen.com/ > (2835) C1=C(Nc2n(C1c1ccc(cc1Cl)Cl)ncn2)c1ccc(cc1)F > (2835) 7-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-4,7,8-trihydro-1,2,4-triazolo[1,5-a] pyrimidine > (2835) 4 > (2835) 4 > (2835) 1 > (2835) -4.92130279541016 > (2835) 4.93117094039917 > (2835) 0 > (2835) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7100 0.0000 C 0 0 0 0 0 0 0.4200 -2.1900 0.0000 N 0 0 0 0 0 0 1.2700 -1.7100 0.0000 C 0 0 0 0 0 0 1.2700 -0.7300 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.7300 0.0000 C 0 0 0 0 0 0 1.2700 1.2200 0.0000 C 0 0 0 0 0 0 1.2700 2.1900 0.0000 C 0 0 0 0 0 0 0.4200 2.6800 0.0000 C 0 0 0 0 0 0 -0.4200 2.1900 0.0000 C 0 0 0 0 0 0 -0.4200 1.2200 0.0000 C 0 0 0 0 0 0 0.4200 3.6500 0.0000 F 0 0 0 0 0 0 2.9500 -0.7300 0.0000 N 0 0 0 0 0 0 2.9500 -1.7100 0.0000 C 0 0 0 0 0 0 2.1100 -2.1900 0.0000 N 0 0 0 0 0 0 3.8000 -2.1900 0.0000 C 0 0 0 0 0 0 -1.2700 -2.1900 0.0000 C 0 0 0 0 0 0 -2.1100 -1.7100 0.0000 C 0 0 0 0 0 0 -2.9500 -2.1900 0.0000 C 0 0 0 0 0 0 -2.9500 -3.1700 0.0000 C 0 0 0 0 0 0 -2.1100 -3.6500 0.0000 C 0 0 0 0 0 0 -1.2700 -3.1700 0.0000 C 0 0 0 0 0 0 -3.8000 -3.6500 0.0000 C 0 0 0 0 0 0 -3.8000 -1.7100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 15 16 1 0 15 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (2836) R563757 > (2836) C20H19FN4 > (2836) 334.396209716797 > (2836) > (2836) 36 > (2836) D > (2836) 6 > (2836) MyriaScreenII > (2836) http://myriascreen.com/ > (2836) C1=C(Nc2n(C1c1ccc(cc1)F)nc(n2)C)c1cc(c(cc1)C)C > (2836) 5-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-2-methyl-4,7,8-trihydro-1,2,4-triazo lo[1,5-a]pyrimidine > (2836) 4 > (2836) 4 > (2836) 1 > (2836) -5.02567577362061 > (2836) 4.98953247070313 > (2836) 0 > (2836) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 -1.8900 0.0000 C 0 0 0 0 0 0 0.0000 -2.3700 0.0000 N 0 0 0 0 0 0 0.8200 -1.8900 0.0000 C 0 0 0 0 0 0 0.8200 -0.9500 0.0000 N 0 0 0 0 0 0 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 C 0 0 0 0 0 0 0.8200 0.9500 0.0000 C 0 0 0 0 0 0 0.8200 1.8900 0.0000 C 0 0 0 0 0 0 0.0000 2.3700 0.0000 C 0 0 0 0 0 0 -0.8200 1.8900 0.0000 C 0 0 0 0 0 0 -0.8200 0.9500 0.0000 C 0 0 0 0 0 0 -1.6400 0.4700 0.0000 Cl 0 0 0 0 0 0 0.0000 3.3100 0.0000 Cl 0 0 0 0 0 0 2.4600 -0.9500 0.0000 N 0 0 0 0 0 0 2.4600 -1.8900 0.0000 C 0 0 0 0 0 0 1.6400 -2.3700 0.0000 N 0 0 0 0 0 0 3.2800 -2.3700 0.0000 C 0 0 0 0 0 0 -1.6400 -2.3700 0.0000 C 0 0 0 0 0 0 -2.4600 -1.8900 0.0000 S 0 0 0 0 0 0 -3.2800 -2.3700 0.0000 C 0 0 0 0 0 0 -3.2800 -3.3100 0.0000 C 0 0 0 0 0 0 -1.6400 -3.3100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 1 0 4 17 2 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 15 16 2 0 16 17 1 0 16 18 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (2837) R564028 > (2837) C16H12Cl2N4S > (2837) 363.269653320313 > (2837) > (2837) 36 > (2837) E > (2837) 6 > (2837) MyriaScreenII > (2837) http://myriascreen.com/ > (2837) C1=C(Nc2n(C1c1ccc(cc1Cl)Cl)nc(n2)C)c1sccc1 > (2837) 2-[7-(2,4-dichlorophenyl)-2-methyl-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimid in-5-yl]thiophene > (2837) 4 > (2837) 4 > (2837) 2 > (2837) -4.88228893280029 > (2837) 4.6726450920105 > (2837) 0 > (2837) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -0.4100 -0.9400 0.0000 C 0 0 0 0 0 0 -0.4100 -1.8800 0.0000 C 0 0 0 0 0 0 0.4100 -2.3600 0.0000 N 0 0 0 0 0 0 1.2200 -1.8800 0.0000 C 0 0 0 0 0 0 1.2200 -0.9400 0.0000 N 0 0 0 0 0 0 0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 0.4100 0.4700 0.0000 C 0 0 0 0 0 0 1.2200 0.9400 0.0000 C 0 0 0 0 0 0 1.2200 1.8800 0.0000 C 0 0 0 0 0 0 0.4100 2.3600 0.0000 C 0 0 0 0 0 0 -0.4100 1.8800 0.0000 C 0 0 0 0 0 0 -0.4100 0.9400 0.0000 C 0 0 0 0 0 0 0.4100 3.3000 0.0000 Cl 0 0 0 0 0 0 2.8600 -0.9400 0.0000 N 0 0 0 0 0 0 2.8600 -1.8800 0.0000 C 0 0 0 0 0 0 2.0400 -2.3600 0.0000 N 0 0 0 0 0 0 -1.2200 -2.3600 0.0000 C 0 0 0 0 0 0 -2.0400 -1.8800 0.0000 S 0 0 0 0 0 0 -2.8600 -2.3600 0.0000 C 0 0 0 0 0 0 -2.8600 -3.3000 0.0000 C 0 0 0 0 0 0 -1.2200 -3.3000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 15 16 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (2838) R564036 > (2838) C15H11ClN4S > (2838) 314.798004150391 > (2838) > (2838) 36 > (2838) F > (2838) 6 > (2838) MyriaScreenII > (2838) http://myriascreen.com/ > (2838) C1=C(Nc2n(C1c1ccc(cc1)Cl)ncn2)c1sccc1 > (2838) 2-[7-(4-chlorophenyl)-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidin-5-yl]thiop hene > (2838) 4 > (2838) 4 > (2838) 1 > (2838) -4.53839874267578 > (2838) 4.08228063583374 > (2838) 0 > (2838) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -0.8200 -0.9400 0.0000 C 0 0 0 0 0 0 -0.8200 -1.8900 0.0000 C 0 0 0 0 0 0 0.0000 -2.3600 0.0000 N 0 0 0 0 0 0 0.8200 -1.8900 0.0000 C 0 0 0 0 0 0 0.8200 -0.9400 0.0000 N 0 0 0 0 0 0 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 C 0 0 0 0 0 0 0.8200 0.9400 0.0000 C 0 0 0 0 0 0 0.8200 1.8900 0.0000 C 0 0 0 0 0 0 0.0000 2.3600 0.0000 C 0 0 0 0 0 0 -0.8200 1.8900 0.0000 C 0 0 0 0 0 0 -0.8200 0.9400 0.0000 C 0 0 0 0 0 0 0.0000 3.3100 0.0000 Br 0 0 0 0 0 0 2.4500 -0.9400 0.0000 N 0 0 0 0 0 0 2.4500 -1.8900 0.0000 C 0 0 0 0 0 0 1.6400 -2.3600 0.0000 N 0 0 0 0 0 0 3.2700 -2.3600 0.0000 C 0 0 0 0 0 0 -1.6400 -2.3600 0.0000 C 0 0 0 0 0 0 -2.4500 -1.8900 0.0000 S 0 0 0 0 0 0 -3.2700 -2.3600 0.0000 C 0 0 0 0 0 0 -3.2700 -3.3100 0.0000 C 0 0 0 0 0 0 -1.6400 -3.3100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 15 16 1 0 15 17 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (2839) R564044 > (2839) C16H13BrN4S > (2839) 373.276184082031 > (2839) > (2839) 36 > (2839) G > (2839) 6 > (2839) MyriaScreenII > (2839) http://myriascreen.com/ > (2839) C1=C(Nc2n(C1c1ccc(cc1)Br)nc(n2)C)c1sccc1 > (2839) 2-[7-(4-bromophenyl)-2-methyl-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidin-5- yl]thiophene > (2839) 4 > (2839) 4 > (2839) 1 > (2839) -4.73677587509155 > (2839) 4.36803245544434 > (2839) 0 > (2839) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2200 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 N 0 0 0 0 0 0 0.8400 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.8400 1.7000 0.0000 C 0 0 0 0 0 0 0.8400 2.6700 0.0000 C 0 0 0 0 0 0 0.0000 3.1600 0.0000 C 0 0 0 0 0 0 -0.8400 2.6700 0.0000 C 0 0 0 0 0 0 -0.8400 1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 1.2200 0.0000 Cl 0 0 0 0 0 0 2.5300 -0.2400 0.0000 N 0 0 0 0 0 0 2.5300 -1.2200 0.0000 C 0 0 0 0 0 0 1.6800 -1.7000 0.0000 N 0 0 0 0 0 0 3.3700 -1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 -1.2200 0.0000 C 0 0 0 0 0 0 -3.3700 -1.7000 0.0000 C 0 0 0 0 0 0 -3.3700 -2.6700 0.0000 C 0 0 0 0 0 0 -2.5300 -3.1600 0.0000 C 0 0 0 0 0 0 -1.6800 -2.6700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 2 0 15 16 1 0 15 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (2840) R564060 > (2840) C18H15ClN4 > (2840) 322.796752929688 > (2840) > (2840) 36 > (2840) H > (2840) 6 > (2840) MyriaScreenII > (2840) http://myriascreen.com/ > (2840) C1=C(Nc2n(C1c1ccccc1Cl)nc(n2)C)c1ccccc1 > (2840) 7-(2-chlorophenyl)-2-methyl-5-phenyl-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrim idine > (2840) 4 > (2840) 4 > (2840) 1 > (2840) -4.83389806747437 > (2840) 4.66697645187378 > (2840) 0 > (2840) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8300 -0.9900 0.0000 C 0 0 0 0 0 0 0.0300 -0.4900 0.0000 C 0 0 0 0 0 0 0.8800 -0.9900 0.0000 C 0 0 0 0 0 0 0.8800 -1.9800 0.0000 C 0 0 0 0 0 0 0.0200 -2.4700 0.0000 O 0 0 0 0 0 0 -0.8300 -1.9700 0.0000 C 0 0 0 0 0 0 -1.7200 -2.4800 0.0000 C 0 0 0 0 0 0 -2.6100 -1.9700 0.0000 C 0 0 0 0 0 0 1.7400 -2.4800 0.0000 N 0 0 0 0 0 0 1.7600 -0.5000 0.0000 C 0 0 0 0 0 0 2.6100 0.0000 0.0000 N 0 0 0 0 0 0 0.0300 0.5100 0.0000 C 0 0 0 0 0 0 0.9000 1.0000 0.0000 C 0 0 0 0 0 0 0.9000 1.9900 0.0000 C 0 0 0 0 0 0 1.7500 2.4800 0.0000 F 0 0 0 0 0 0 0.0300 2.4800 0.0000 C 0 0 0 0 0 0 -0.8300 1.9900 0.0000 C 0 0 0 0 0 0 -0.8300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7100 -0.4700 0.0000 C 0 0 0 0 0 0 -2.6100 -1.0000 0.0000 O 0 0 0 0 0 0 -1.7000 0.5500 0.0000 O 0 0 0 0 0 0 -2.5800 1.0700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 19 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 3 0 12 13 2 0 12 18 1 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 19 20 2 0 19 21 1 0 21 22 1 0 M END > (2841) ST071808 > (2841) C16H15FN2O3 > (2841) 302.30517578125 > (2841) > (2841) 36 > (2841) A > (2841) 7 > (2841) MyriaScreenII > (2841) http://myriascreen.com/ > (2841) C=1(C(C(C#N)=C(OC1CC)N)c1cc(F)ccc1)C(=O)OC > (2841) methyl 6-amino-5-cyano-2-ethyl-4-(3-fluorophenyl)-4H-pyran-3-carboxylate > (2841) 5 > (2841) 4 > (2841) 4 > (2841) -3.98824882507324 > (2841) 2.65156602859497 > (2841) 3 > (2841) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -0.4400 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 2.1600 -2.5000 0.0000 N 0 0 0 0 0 0 0.4300 -2.5000 0.0000 O 0 0 0 0 0 0 -0.4400 -2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -3.5000 0.0000 C 0 0 0 0 0 0 2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -0.4400 2.0000 0.0000 C 0 0 0 0 0 0 -0.4400 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 3.5000 0.0000 F 0 0 0 0 0 0 2.1600 2.5000 0.0000 F 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 O 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 O 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 20 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 3 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 18 1 0 16 17 2 0 20 21 2 0 20 22 1 0 22 23 1 0 M END > (2842) ST071841 > (2842) C16H14F2N2O3 > (2842) 320.295654296875 > (2842) > (2842) 36 > (2842) B > (2842) 7 > (2842) MyriaScreenII > (2842) http://myriascreen.com/ > (2842) C=1(C(C(C#N)=C(OC1CC)N)c1cc(c(cc1)F)F)C(=O)OC > (2842) methyl 6-amino-4-(3,4-difluorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate > (2842) 5 > (2842) 4 > (2842) 4 > (2842) -4.00148773193359 > (2842) 2.72605490684509 > (2842) 3 > (2842) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.8600 -1.9900 0.0000 C 0 0 0 0 0 0 0.0100 -1.4900 0.0000 C 0 0 0 0 0 0 0.8800 -1.9900 0.0000 C 0 0 0 0 0 0 0.8800 -3.0000 0.0000 C 0 0 0 0 0 0 1.7500 -3.5000 0.0000 N 0 0 0 0 0 0 0.0100 -3.5000 0.0000 S 0 0 0 0 0 0 -0.8600 -3.0000 0.0000 C 0 0 0 0 0 0 -1.7200 -3.5000 0.0000 N 0 0 0 0 0 0 1.7500 -1.4900 0.0000 C 0 0 0 0 0 0 2.6100 -0.9800 0.0000 N 0 0 0 0 0 0 -0.8600 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.0200 0.0000 C 0 0 0 0 0 0 -0.0100 0.5100 0.0000 N 0 0 0 0 0 0 -0.0200 1.5100 0.0000 C 0 0 0 0 0 0 -0.8900 2.0100 0.0000 C 0 0 0 0 0 0 -1.7300 1.5100 0.0000 C 0 0 0 0 0 0 -2.6000 2.0000 0.0000 C 0 0 0 0 0 0 -2.6100 2.9900 0.0000 C 0 0 0 0 0 0 -1.7700 3.5000 0.0000 C 0 0 0 0 0 0 -0.9000 3.0100 0.0000 C 0 0 0 0 0 0 0.8500 2.0300 0.0000 O 0 0 0 0 0 0 0.8600 0.0100 0.0000 C 0 0 0 0 0 0 0.8700 -0.9900 0.0000 C 0 0 0 0 0 0 -1.7200 -1.4900 0.0000 C 0 0 0 0 0 0 -2.6000 -0.9800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 24 1 0 2 3 1 0 2 11 1 0 2 23 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 3 0 11 12 1 0 12 13 1 0 13 14 1 0 13 22 1 0 14 15 1 0 14 21 2 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 22 23 1 0 24 25 3 0 M END > (2843) ST071858 > (2843) C18H17N5OS > (2843) 351.432067871094 > (2843) > (2843) 36 > (2843) C > (2843) 7 > (2843) MyriaScreenII > (2843) http://myriascreen.com/ > (2843) C=1(C2(C(C#N)=C(SC1N)N)CCN(C(=O)c1ccccc1)CC2)C#N > (2843) 2,4-diamino-9-(phenylcarbonyl)-3-thia-9-azaspiro[5.5]undeca-1,4-diene-1,5-dica rbonitrile > (2843) 6 > (2843) 4 > (2843) 0 > (2843) -3.7903778553009 > (2843) 1.24859213829041 > (2843) 1 > (2843) 4 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.6600 0.0000 C 0 0 0 0 0 0 -0.2400 -0.1500 0.0000 C 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 N 0 0 0 0 0 0 -1.7800 -0.6500 0.0000 C 0 0 0 0 0 0 -1.7800 0.3500 0.0000 C 0 0 0 0 0 0 -2.6500 0.8500 0.0000 C 0 0 0 0 0 0 -3.5100 0.3500 0.0000 C 0 0 0 0 0 0 -3.5100 -0.6500 0.0000 C 0 0 0 0 0 0 -2.6400 -1.1500 0.0000 C 0 0 0 0 0 0 -0.5200 -1.9100 0.0000 C 0 0 0 0 0 0 0.4600 -2.1200 0.0000 C 0 0 0 0 0 0 0.7500 -3.0700 0.0000 C 0 0 0 0 0 0 0.0800 -3.8100 0.0000 Cl 0 0 0 0 0 0 1.7300 -3.2800 0.0000 C 0 0 0 0 0 0 2.4000 -2.5400 0.0000 C 0 0 0 0 0 0 2.1000 -1.5900 0.0000 C 0 0 0 0 0 0 1.1200 -1.3800 0.0000 C 0 0 0 0 0 0 0.7600 -0.1500 0.0000 O 0 0 0 0 0 0 -0.2700 1.5000 0.0000 N 0 0 0 0 0 0 -0.9000 2.2900 0.0000 C 0 0 0 0 0 0 -1.8400 1.9400 0.0000 C 0 0 0 0 0 0 -1.8000 0.9300 0.0000 S 0 0 0 0 0 0 -0.8000 2.6400 0.0000 O 0 0 0 0 0 0 0.4300 2.2100 0.0000 C 0 0 0 0 0 0 1.4000 1.9500 0.0000 C 0 0 0 0 0 0 2.1000 2.6600 0.0000 C 0 0 0 0 0 0 1.8400 3.6300 0.0000 C 0 0 0 0 0 0 0.8700 3.8800 0.0000 C 0 0 0 0 0 0 0.1700 3.1700 0.0000 C 0 0 0 0 0 0 2.5400 4.3400 0.0000 C 0 0 0 0 0 0 3.5100 4.0800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 1 0 1 22 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 19 24 1 0 20 21 1 0 20 23 2 0 21 22 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 27 30 1 0 28 29 2 0 30 31 1 0 M END > (2844) ST071961 > (2844) C25H21ClN2O2S > (2844) 448.972717285156 > (2844) > (2844) 36 > (2844) D > (2844) 7 > (2844) MyriaScreenII > (2844) http://myriascreen.com/ > (2844) N1(C(C2(c3c1cccc3)N(C(=O)CS2)c1ccc(cc1)CC)=O)Cc1c(Cl)cccc1 > (2844) 6-[(2-chlorophenyl)methyl]-3-(4-ethylphenyl)spiro[1,3-thiazolidine-2,3'-indoli ne]-4,7-dione > (2844) 4 > (2844) 3 > (2844) 2 > (2844) -6.1986346244812 > (2844) 6.87868690490723 > (2844) 2 > (2844) 0 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -1.1000 1.6700 0.0000 C 0 0 0 0 0 0 -0.5100 0.8600 0.0000 C 0 0 0 0 0 0 -1.1000 0.0500 0.0000 N 0 0 0 0 0 0 -2.0600 0.3600 0.0000 C 0 0 0 0 0 0 -2.0600 1.3700 0.0000 C 0 0 0 0 0 0 -2.9200 1.8600 0.0000 C 0 0 0 0 0 0 -3.7800 1.3600 0.0000 C 0 0 0 0 0 0 -3.7800 0.3600 0.0000 C 0 0 0 0 0 0 -2.9200 -0.1400 0.0000 C 0 0 0 0 0 0 -0.7900 -0.9000 0.0000 C 0 0 0 0 0 0 -1.4600 -1.6400 0.0000 C 0 0 0 0 0 0 -2.4300 -1.4300 0.0000 C 0 0 0 0 0 0 -3.1000 -2.1700 0.0000 C 0 0 0 0 0 0 -2.7900 -3.1200 0.0000 C 0 0 0 0 0 0 -3.4600 -3.8600 0.0000 F 0 0 0 0 0 0 -1.8100 -3.3300 0.0000 C 0 0 0 0 0 0 -1.1500 -2.5800 0.0000 C 0 0 0 0 0 0 0.4900 0.8700 0.0000 O 0 0 0 0 0 0 -0.2000 2.1300 0.0000 N 0 0 0 0 0 0 0.8000 2.1300 0.0000 C 0 0 0 0 0 0 1.2900 2.9900 0.0000 C 0 0 0 0 0 0 2.2800 3.0000 0.0000 C 0 0 0 0 0 0 2.7800 2.1300 0.0000 C 0 0 0 0 0 0 2.2900 1.2700 0.0000 C 0 0 0 0 0 0 1.2900 1.2700 0.0000 C 0 0 0 0 0 0 3.7800 2.1400 0.0000 C 0 0 0 0 0 0 2.7800 3.8600 0.0000 Cl 0 0 0 0 0 0 -0.3600 3.1300 0.0000 C 0 0 0 0 0 0 -1.3600 3.2900 0.0000 C 0 0 0 0 0 0 -1.8100 2.3900 0.0000 S 0 0 0 0 0 0 0.3500 3.8300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 1 0 1 30 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 2 0 11 17 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 19 20 1 0 19 28 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 22 27 1 0 23 24 2 0 23 26 1 0 24 25 1 0 28 29 1 0 28 31 2 0 29 30 1 0 M END > (2845) ST071969 > (2845) C24H18ClFN2O2S > (2845) 452.936309814453 > (2845) > (2845) 36 > (2845) E > (2845) 7 > (2845) MyriaScreenII > (2845) http://myriascreen.com/ > (2845) C1(C2(N(c3cc(c(C)cc3)Cl)C(=O)CS2)c2c(cccc2)N1Cc1ccc(F)cc1)=O > (2845) 3-(3-chloro-4-methylphenyl)-6-[(4-fluorophenyl)methyl]spiro[1,3-thiazolidine-2 ,3'-indoline]-4,7-dione > (2845) 4 > (2845) 3 > (2845) 1 > (2845) -5.96649408340454 > (2845) 6.33483457565308 > (2845) 2 > (2845) 0 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -1.1000 1.5200 0.0000 C 0 0 0 0 0 0 -0.2000 1.9800 0.0000 N 0 0 0 0 0 0 -0.3600 2.9700 0.0000 C 0 0 0 0 0 0 -1.3500 3.1300 0.0000 C 0 0 0 0 0 0 -1.8200 2.2300 0.0000 S 0 0 0 0 0 0 -1.8000 4.0200 0.0000 C 0 0 0 0 0 0 0.3500 3.6800 0.0000 O 0 0 0 0 0 0 0.8000 1.9800 0.0000 C 0 0 0 0 0 0 1.2900 2.8400 0.0000 C 0 0 0 0 0 0 2.2800 2.8400 0.0000 C 0 0 0 0 0 0 2.7900 1.9800 0.0000 C 0 0 0 0 0 0 2.2900 1.1100 0.0000 C 0 0 0 0 0 0 1.2900 1.1100 0.0000 C 0 0 0 0 0 0 3.7800 1.9800 0.0000 C 0 0 0 0 0 0 2.7800 3.7100 0.0000 C 0 0 0 0 0 0 -0.5100 0.7100 0.0000 C 0 0 0 0 0 0 -1.1000 -0.1100 0.0000 N 0 0 0 0 0 0 -2.0600 0.2000 0.0000 C 0 0 0 0 0 0 -2.0600 1.2100 0.0000 C 0 0 0 0 0 0 -2.9200 1.7000 0.0000 C 0 0 0 0 0 0 -3.7800 1.2100 0.0000 C 0 0 0 0 0 0 -3.7800 0.2000 0.0000 C 0 0 0 0 0 0 -2.9200 -0.3000 0.0000 C 0 0 0 0 0 0 -0.7900 -1.0500 0.0000 C 0 0 0 0 0 0 -1.4600 -1.8000 0.0000 C 0 0 0 0 0 0 -1.1500 -2.7400 0.0000 C 0 0 0 0 0 0 -1.8100 -3.4800 0.0000 C 0 0 0 0 0 0 -2.7900 -3.2800 0.0000 C 0 0 0 0 0 0 -3.4600 -4.0200 0.0000 Cl 0 0 0 0 0 0 -3.1000 -2.3300 0.0000 C 0 0 0 0 0 0 -2.4300 -1.5900 0.0000 C 0 0 0 0 0 0 0.4900 0.7100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 1 19 1 0 2 3 1 0 2 8 1 0 3 4 1 0 3 7 2 0 4 5 1 0 4 6 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 11 14 1 0 12 13 1 0 16 17 1 0 16 32 2 0 17 18 1 0 17 24 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 24 25 1 0 25 26 1 0 25 31 2 0 26 27 2 0 27 28 1 0 28 29 1 0 28 30 2 0 30 31 1 0 M END > (2846) ST071975 > (2846) C26H23ClN2O2S > (2846) 462.999603271484 > (2846) > (2846) 36 > (2846) F > (2846) 7 > (2846) MyriaScreenII > (2846) http://myriascreen.com/ > (2846) N1(C2(C(N(Cc3ccc(cc3)Cl)c3c2cccc3)=O)SC(C)C1=O)c1cc(c(C)cc1)C > (2846) 3-(3,4-dimethylphenyl)-6-[(4-chlorophenyl)methyl]-5-methylspiro[1,3-thiazolidi ne-2,3'-indoline]-4,7-dione > (2846) 4 > (2846) 3 > (2846) 1 > (2846) -6.41859579086304 > (2846) 7.34192943572998 > (2846) 2 > (2846) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 0.3300 1.2000 0.0000 N 0 0 0 0 0 0 0.2300 2.2000 0.0000 C 0 0 0 0 0 0 1.0400 2.7900 0.0000 C 0 0 0 0 0 0 0.9400 3.7800 0.0000 C 0 0 0 0 0 0 0.0200 4.1900 0.0000 C 0 0 0 0 0 0 -0.8000 3.6000 0.0000 C 0 0 0 0 0 0 -0.6900 2.6000 0.0000 C 0 0 0 0 0 0 -1.7100 4.0000 0.0000 C 0 0 0 0 0 0 -1.9200 4.9800 0.0000 N 0 0 0 0 0 0 -2.9200 5.0800 0.0000 C 0 0 0 0 0 0 -3.3300 4.1700 0.0000 N 0 0 0 0 0 0 -2.5700 3.5000 0.0000 N 0 0 0 0 0 0 -1.2500 5.7300 0.0000 C 0 0 0 0 0 0 -0.4700 0.6200 0.0000 C 0 0 0 0 0 0 -1.3800 1.0200 0.0000 O 0 0 0 0 0 0 -0.3700 -0.3800 0.0000 C 0 0 0 0 0 0 -1.1800 -0.9600 0.0000 C 0 0 0 0 0 0 -2.0900 -0.5500 0.0000 C 0 0 0 0 0 0 -2.8900 -1.1300 0.0000 C 0 0 0 0 0 0 -2.7900 -2.1300 0.0000 C 0 0 0 0 0 0 -1.8800 -2.5400 0.0000 C 0 0 0 0 0 0 -1.0700 -1.9500 0.0000 C 0 0 0 0 0 0 -3.6000 -2.7100 0.0000 C 0 0 0 0 0 0 -4.5100 -2.3100 0.0000 C 0 0 0 0 0 0 -5.3200 -2.8900 0.0000 C 0 0 0 0 0 0 -4.6100 -1.3100 0.0000 C 0 0 0 0 0 0 0.5400 -0.7900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 9 13 1 0 10 11 2 0 11 12 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 27 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 24 25 1 0 24 26 1 0 M END > (2847) ST072034 > (2847) C22H26N4O > (2847) 362.474792480469 > (2847) > (2847) 36 > (2847) G > (2847) 7 > (2847) MyriaScreenII > (2847) http://myriascreen.com/ > (2847) N(C(=O)C(c1ccc(cc1)CC(C)C)C)c1cc(ccc1)c1n(C)cnn1 > (2847) N-[3-(4-methyl(1,2,4-triazol-3-yl))phenyl]-2-[4-(2-methylpropyl)phenyl]propana mide > (2847) 5 > (2847) 3 > (2847) 3 > (2847) -5.63873338699341 > (2847) 6.40965843200684 > (2847) 1 > (2847) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.5700 -1.2000 0.0000 N 0 0 0 0 0 0 0.3500 -1.6100 0.0000 C 0 0 0 0 0 0 0.4500 -2.6000 0.0000 C 0 0 0 0 0 0 1.3600 -3.0100 0.0000 C 0 0 0 0 0 0 2.1800 -2.4200 0.0000 C 0 0 0 0 0 0 2.0700 -1.4100 0.0000 C 0 0 0 0 0 0 1.1500 -1.0100 0.0000 C 0 0 0 0 0 0 2.8700 -0.8300 0.0000 C 0 0 0 0 0 0 3.8300 -1.1300 0.0000 N 0 0 0 0 0 0 4.4100 -0.3200 0.0000 C 0 0 0 0 0 0 3.8200 0.4900 0.0000 N 0 0 0 0 0 0 2.8700 0.1700 0.0000 N 0 0 0 0 0 0 4.1400 -2.0800 0.0000 C 0 0 0 0 0 0 -0.6700 -0.2100 0.0000 C 0 0 0 0 0 0 0.1300 0.3800 0.0000 O 0 0 0 0 0 0 -1.5800 0.2000 0.0000 C 0 0 0 0 0 0 -1.6900 1.2000 0.0000 C 0 0 0 0 0 0 -2.6000 1.6000 0.0000 C 0 0 0 0 0 0 -2.7000 2.6000 0.0000 C 0 0 0 0 0 0 -3.6000 3.0100 0.0000 C 0 0 0 0 0 0 -4.4100 2.4300 0.0000 C 0 0 0 0 0 0 -4.3100 1.4300 0.0000 C 0 0 0 0 0 0 -3.4000 1.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 9 13 1 0 10 11 2 0 11 12 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (2848) ST072036 > (2848) C18H24N4O > (2848) 312.414916992188 > (2848) > (2848) 36 > (2848) H > (2848) 7 > (2848) MyriaScreenII > (2848) http://myriascreen.com/ > (2848) N(c1cc(c2nncn2C)ccc1)C(=O)CCC1CCCCC1 > (2848) 3-cyclohexyl-N-[3-(4-methyl(1,2,4-triazol-3-yl))phenyl]propanamide > (2848) 5 > (2848) 4 > (2848) 4 > (2848) -4.82697057723999 > (2848) 4.65889692306519 > (2848) 1 > (2848) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 36 0 0 0 0 0 0 0 0999 V2000 0.2300 2.5600 0.0000 C 0 0 0 0 0 0 -0.8400 2.2200 0.0000 C 0 0 0 0 0 0 -0.9200 1.3200 0.0000 C 0 0 0 0 0 0 -1.5100 0.6000 0.0000 C 0 0 0 0 0 0 -0.4900 0.8400 0.0000 C 0 0 0 0 0 0 -0.4300 1.8100 0.0000 C 0 0 0 0 0 0 -1.3500 2.2500 0.0000 C 0 0 0 0 0 0 -2.3500 1.9900 0.0000 C 0 0 0 0 0 0 -1.7000 2.6300 0.0000 C 0 0 0 0 0 0 -2.4000 1.0200 0.0000 C 0 0 0 0 0 0 -1.9700 -0.2800 0.0000 C 0 0 0 0 0 0 -2.9600 -0.3200 0.0000 O 0 0 0 0 0 0 -1.4400 -1.1100 0.0000 N 0 0 0 0 0 0 -0.4500 -1.0700 0.0000 C 0 0 0 0 0 0 0.0700 -1.9100 0.0000 C 0 0 0 0 0 0 1.0600 -1.8700 0.0000 C 0 0 0 0 0 0 1.5200 -1.0000 0.0000 C 0 0 0 0 0 0 0.9900 -0.1600 0.0000 C 0 0 0 0 0 0 0.0000 -0.2000 0.0000 C 0 0 0 0 0 0 2.5000 -0.9500 0.0000 N 0 0 0 0 0 0 3.0400 -1.7800 0.0000 C 0 0 0 0 0 0 2.5800 -2.6600 0.0000 O 0 0 0 0 0 0 4.0200 -1.7300 0.0000 C 0 0 0 0 0 0 4.3600 -2.6700 0.0000 C 0 0 0 0 0 0 3.7100 -3.4300 0.0000 C 0 0 0 0 0 0 4.0400 -4.3600 0.0000 C 0 0 0 0 0 0 5.0200 -4.5400 0.0000 C 0 0 0 0 0 0 5.6700 -3.7800 0.0000 C 0 0 0 0 0 0 5.3300 -2.8500 0.0000 C 0 0 0 0 0 0 3.9300 -0.7500 0.0000 C 0 0 0 0 0 0 5.0000 -1.6500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 1 0 4 10 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 23 30 1 0 23 31 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 30 31 1 0 M END > (2849) ST072049 > (2849) C27H30N2O2 > (2849) 414.547485351563 > (2849) > (2849) 36 > (2849) A > (2849) 8 > (2849) MyriaScreenII > (2849) http://myriascreen.com/ > (2849) C1C2CC3CC1CC(C2)(C3)C(=O)Nc1ccc(cc1)NC(=O)C1(c2ccccc2)CC1 > (2849) adamantanyl-N-{4-[(phenylcyclopropyl)carbonylamino]phenyl}carboxamide > (2849) 4 > (2849) 3 > (2849) 1 > (2849) -6.57031440734863 > (2849) 9.17728805541992 > (2849) 2 > (2849) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.3000 -0.6700 0.0000 N 0 0 0 0 0 0 0.4300 -0.1700 0.0000 C 0 0 0 0 0 0 0.4400 0.8300 0.0000 C 0 0 0 0 0 0 -0.4300 1.3300 0.0000 C 0 0 0 0 0 0 -1.3000 0.8300 0.0000 C 0 0 0 0 0 0 -1.2900 -0.1800 0.0000 C 0 0 0 0 0 0 -0.4300 -0.6700 0.0000 C 0 0 0 0 0 0 -2.1700 1.3300 0.0000 C 0 0 0 0 0 0 -2.1700 2.3300 0.0000 O 0 0 0 0 0 0 -3.0300 0.8300 0.0000 C 0 0 0 0 0 0 -3.9500 1.2300 0.0000 C 0 0 0 0 0 0 -4.6100 0.4900 0.0000 C 0 0 0 0 0 0 -4.1100 -0.3800 0.0000 C 0 0 0 0 0 0 -3.1400 -0.1700 0.0000 S 0 0 0 0 0 0 2.1700 -0.1700 0.0000 C 0 0 0 0 0 0 2.1700 0.8300 0.0000 O 0 0 0 0 0 0 3.0300 -0.6700 0.0000 C 0 0 0 0 0 0 3.1400 -1.6600 0.0000 C 0 0 0 0 0 0 4.1100 -1.8700 0.0000 O 0 0 0 0 0 0 4.6100 -1.0100 0.0000 C 0 0 0 0 0 0 3.9500 -0.2600 0.0000 C 0 0 0 0 0 0 2.3900 -2.3300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 8 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 17 1 0 17 18 2 0 17 21 1 0 18 19 1 0 18 22 1 0 19 20 1 0 20 21 2 0 M END > (2850) ST072111 > (2850) C17H13NO3S > (2850) 311.361145019531 > (2850) > (2850) 36 > (2850) B > (2850) 8 > (2850) MyriaScreenII > (2850) http://myriascreen.com/ > (2850) N(C(=O)c1ccoc1C)c1ccc(cc1)C(=O)c1cccs1 > (2850) (2-methyl(3-furyl))-N-[4-(2-thienylcarbonyl)phenyl]carboxamide > (2850) 4 > (2850) 4 > (2850) 2 > (2850) -4.32838439941406 > (2850) 3.41112375259399 > (2850) 3 > (2850) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.7400 0.8500 0.0000 N 0 0 0 0 0 0 -0.7400 0.8500 0.0000 C 0 0 0 0 0 0 -0.4300 1.8000 0.0000 C 0 0 0 0 0 0 -1.2400 2.3900 0.0000 C 0 0 0 0 0 0 -2.0500 1.8000 0.0000 C 0 0 0 0 0 0 -3.0000 2.1100 0.0000 O 0 0 0 0 0 0 -0.1500 0.0400 0.0000 C 0 0 0 0 0 0 -0.5600 -0.8800 0.0000 O 0 0 0 0 0 0 0.8400 0.1400 0.0000 N 0 0 0 0 0 0 1.4200 -0.6700 0.0000 C 0 0 0 0 0 0 1.0100 -1.5800 0.0000 C 0 0 0 0 0 0 1.5900 -2.3900 0.0000 C 0 0 0 0 0 0 2.5900 -2.2900 0.0000 C 0 0 0 0 0 0 3.0000 -1.3700 0.0000 C 0 0 0 0 0 0 2.4100 -0.5700 0.0000 C 0 0 0 0 0 0 2.8200 0.3400 0.0000 O 0 0 0 0 0 0 2.2300 1.1500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 M END > (2851) ST072113 > (2851) C12H14N2O3 > (2851) 234.254837036133 > (2851) > (2851) 36 > (2851) C > (2851) 8 > (2851) MyriaScreenII > (2851) http://myriascreen.com/ > (2851) N1C(CCC1C(=O)Nc1ccccc1OC)=O > (2851) N-(2-methoxyphenyl)(5-oxopyrrolidin-2-yl)carboxamide > (2851) 5 > (2851) 4 > (2851) 2 > (2851) -3.19380831718445 > (2851) 1.23583388328552 > (2851) 3 > (2851) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -4.1300 -0.0500 0.0000 C 0 0 0 0 0 0 -4.1400 -1.0500 0.0000 C 0 0 0 0 0 0 -3.2700 -1.5500 0.0000 C 0 0 0 0 0 0 -2.4000 -1.0500 0.0000 C 0 0 0 0 0 0 -2.4000 -0.0400 0.0000 C 0 0 0 0 0 0 -3.2700 0.4500 0.0000 C 0 0 0 0 0 0 -1.5400 0.4600 0.0000 C 0 0 0 0 0 0 -0.6700 -0.0400 0.0000 C 0 0 0 0 0 0 0.1900 0.4700 0.0000 N 0 0 0 0 0 0 1.0600 -0.0300 0.0000 C 0 0 0 0 0 0 1.0700 -1.0300 0.0000 O 0 0 0 0 0 0 1.9300 0.4700 0.0000 C 0 0 0 0 0 0 2.8400 0.0700 0.0000 S 0 0 0 0 0 0 3.5100 0.8200 0.0000 C 0 0 0 0 0 0 3.0100 1.6800 0.0000 C 0 0 0 0 0 0 2.0300 1.4700 0.0000 C 0 0 0 0 0 0 3.5000 2.5400 0.0000 C 0 0 0 0 0 0 4.4900 2.5500 0.0000 C 0 0 0 0 0 0 5.0000 1.6900 0.0000 C 0 0 0 0 0 0 4.5000 0.8200 0.0000 C 0 0 0 0 0 0 -0.6700 -1.0400 0.0000 C 0 0 0 0 0 0 -5.0000 -1.5500 0.0000 O 0 0 0 0 0 0 -5.0000 -2.5500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 21 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 1 0 M END > (2852) ST072124 > (2852) C19H19NO2S > (2852) 325.431396484375 > (2852) > (2852) 36 > (2852) D > (2852) 8 > (2852) MyriaScreenII > (2852) http://myriascreen.com/ > (2852) c1cc(CC(C)NC(=O)c2sc3c(c2)cccc3)ccc1OC > (2852) benzo[b]thiophen-2-yl-N-[2-(4-methoxyphenyl)-isopropyl]carboxamide > (2852) 3 > (2852) 4 > (2852) 3 > (2852) -5.16852426528931 > (2852) 5.55791330337524 > (2852) 2 > (2852) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -1.7400 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 2.2500 0.0000 C 0 0 0 0 0 0 -0.0100 1.7500 0.0000 C 0 0 0 0 0 0 0.8600 2.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 O 0 0 0 0 0 0 0.8700 3.2500 0.0000 N 0 0 0 0 0 0 -0.0100 0.7500 0.0000 N 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 1.7400 -2.2400 0.0000 C 0 0 0 0 0 0 2.6000 -1.7400 0.0000 C 0 0 0 0 0 0 2.6000 -0.7300 0.0000 C 0 0 0 0 0 0 1.7300 -0.2400 0.0000 C 0 0 0 0 0 0 1.7400 -3.2400 0.0000 C 0 0 0 0 0 0 0.0100 -2.2500 0.0000 O 0 0 0 0 0 0 0.0100 -3.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.7600 0.0000 O 0 0 0 0 0 0 -2.6000 2.2500 0.0000 C 0 0 0 0 0 0 -1.7400 0.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 2 0 9 14 1 0 10 11 1 0 10 16 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 16 17 1 0 M END > (2853) ST072132 > (2853) C15H22N2O3 > (2853) 278.351348876953 > (2853) > (2853) 36 > (2853) E > (2853) 8 > (2853) MyriaScreenII > (2853) http://myriascreen.com/ > (2853) C(C)(CC(C(=O)N)NC(c1c(c(ccc1)C)OC)=O)C > (2853) N-(1-carbamoyl-3-methylbutyl)(2-methoxy-3-methylphenyl)carboxamide > (2853) 5 > (2853) 4 > (2853) 6 > (2853) -3.70008444786072 > (2853) 2.21225547790527 > (2853) 3 > (2853) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.5500 1.7500 0.0000 C 0 0 0 0 0 0 -2.6800 2.2500 0.0000 C 0 0 0 0 0 0 -1.8200 1.7500 0.0000 C 0 0 0 0 0 0 -1.8200 0.7500 0.0000 C 0 0 0 0 0 0 -2.6900 0.2500 0.0000 C 0 0 0 0 0 0 -3.5500 0.7500 0.0000 C 0 0 0 0 0 0 -0.9500 0.2500 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7400 0.0000 N 0 0 0 0 0 0 0.1400 -0.9500 0.0000 N 0 0 0 0 0 0 0.6400 -0.0800 0.0000 C 0 0 0 0 0 0 -0.0300 0.6600 0.0000 C 0 0 0 0 0 0 1.6300 0.0200 0.0000 N 0 0 0 0 0 0 2.6200 0.1300 0.0000 C 0 0 0 0 0 0 3.0300 1.0500 0.0000 O 0 0 0 0 0 0 3.2200 -0.6700 0.0000 C 0 0 0 0 0 0 2.8100 -1.5800 0.0000 C 0 0 0 0 0 0 3.5500 -2.2500 0.0000 O 0 0 0 0 0 0 4.4100 -1.7600 0.0000 C 0 0 0 0 0 0 4.2100 -0.7800 0.0000 C 0 0 0 0 0 0 1.8300 -1.7900 0.0000 C 0 0 0 0 0 0 0.5500 -1.8600 0.0000 C 0 0 0 0 0 0 -4.4200 2.2500 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 21 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 16 20 1 0 17 18 1 0 18 19 2 0 M END > (2854) ST072145 > (2854) C16H14FN3O2 > (2854) 299.304595947266 > (2854) > (2854) 36 > (2854) F > (2854) 8 > (2854) MyriaScreenII > (2854) http://myriascreen.com/ > (2854) c1(ccc(c2cc(n(C)n2)NC(=O)c2c(occ2)C)cc1)F > (2854) N-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl](2-methyl(3-furyl))carboxamide > (2854) 5 > (2854) 4 > (2854) 1 > (2854) -4.30660152435303 > (2854) 3.52950763702393 > (2854) 2 > (2854) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -3.9800 2.5000 0.0000 C 0 0 0 0 0 0 -3.9800 1.5000 0.0000 C 0 0 0 0 0 0 -3.1100 1.0000 0.0000 C 0 0 0 0 0 0 -2.2500 1.5000 0.0000 C 0 0 0 0 0 0 -2.2500 2.5100 0.0000 C 0 0 0 0 0 0 -3.1200 3.0000 0.0000 C 0 0 0 0 0 0 -1.3800 1.0000 0.0000 C 0 0 0 0 0 0 -1.2700 0.0000 0.0000 N 0 0 0 0 0 0 -0.2900 -0.2000 0.0000 N 0 0 0 0 0 0 0.2100 0.6600 0.0000 C 0 0 0 0 0 0 -0.4600 1.4100 0.0000 C 0 0 0 0 0 0 1.2000 0.7700 0.0000 N 0 0 0 0 0 0 2.2000 0.8800 0.0000 C 0 0 0 0 0 0 2.6000 1.8000 0.0000 O 0 0 0 0 0 0 2.7900 0.0700 0.0000 C 0 0 0 0 0 0 2.3800 -0.8400 0.0000 S 0 0 0 0 0 0 3.1200 -1.5100 0.0000 C 0 0 0 0 0 0 3.9900 -1.0100 0.0000 C 0 0 0 0 0 0 3.7900 -0.0400 0.0000 C 0 0 0 0 0 0 4.8500 -1.5100 0.0000 C 0 0 0 0 0 0 4.8500 -2.5100 0.0000 C 0 0 0 0 0 0 3.9800 -3.0000 0.0000 C 0 0 0 0 0 0 3.1200 -2.5000 0.0000 C 0 0 0 0 0 0 0.1200 -1.1200 0.0000 C 0 0 0 0 0 0 -4.8500 3.0000 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 24 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 17 23 1 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (2855) ST072146 > (2855) C19H14FN3OS > (2855) 351.404174804688 > (2855) > (2855) 36 > (2855) G > (2855) 8 > (2855) MyriaScreenII > (2855) http://myriascreen.com/ > (2855) c1(ccc(c2nn(C)c(NC(=O)c3sc4c(c3)cccc4)c2)cc1)F > (2855) benzo[b]thiophen-2-yl-N-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]carboxamide > (2855) 4 > (2855) 4 > (2855) 1 > (2855) -5.12674045562744 > (2855) 5.21325349807739 > (2855) 1 > (2855) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -5.7300 1.6000 0.0000 C 0 0 0 0 0 0 -5.7300 0.5900 0.0000 C 0 0 0 0 0 0 -4.8600 0.0900 0.0000 C 0 0 0 0 0 0 -3.9900 0.5900 0.0000 C 0 0 0 0 0 0 -4.0000 1.6000 0.0000 C 0 0 0 0 0 0 -4.8600 2.1000 0.0000 C 0 0 0 0 0 0 -3.1200 0.0900 0.0000 C 0 0 0 0 0 0 -3.0200 -0.9000 0.0000 N 0 0 0 0 0 0 -2.0400 -1.1100 0.0000 N 0 0 0 0 0 0 -1.5400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.2100 0.5000 0.0000 C 0 0 0 0 0 0 -0.5500 -0.1300 0.0000 N 0 0 0 0 0 0 0.4500 -0.0200 0.0000 C 0 0 0 0 0 0 0.8600 0.8900 0.0000 O 0 0 0 0 0 0 1.0400 -0.8300 0.0000 C 0 0 0 0 0 0 2.0300 -0.7200 0.0000 C 0 0 0 0 0 0 2.6200 -1.5200 0.0000 C 0 0 0 0 0 0 3.6100 -1.4100 0.0000 C 0 0 0 0 0 0 4.0100 -0.4900 0.0000 C 0 0 0 0 0 0 3.4100 0.3100 0.0000 C 0 0 0 0 0 0 2.4200 0.1900 0.0000 C 0 0 0 0 0 0 5.0000 -0.3800 0.0000 C 0 0 0 0 0 0 5.6000 -1.1800 0.0000 C 0 0 0 0 0 0 6.5900 -1.0700 0.0000 C 0 0 0 0 0 0 5.2000 -2.1000 0.0000 C 0 0 0 0 0 0 0.6400 -1.7500 0.0000 C 0 0 0 0 0 0 -1.6300 -2.0200 0.0000 C 0 0 0 0 0 0 -6.5900 2.1000 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 27 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 26 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 23 24 1 0 23 25 1 0 M END > (2856) ST072147 > (2856) C23H26FN3O > (2856) 379.477478027344 > (2856) > (2856) 36 > (2856) H > (2856) 8 > (2856) MyriaScreenII > (2856) http://myriascreen.com/ > (2856) c1(ccc(cc1)c1cc(n(n1)C)NC(C(c1ccc(cc1)CC(C)C)C)=O)F > (2856) N-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-2-[4-(2-methylpropyl)phenyl]propan amide > (2856) 4 > (2856) 3 > (2856) 2 > (2856) -6.02461862564087 > (2856) 7.5266637802124 > (2856) 1 > (2856) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.4300 1.9900 0.0000 C 0 0 0 0 0 0 0.3900 1.9900 0.0000 C 0 0 0 0 0 0 0.9200 1.0800 0.0000 C 0 0 0 0 0 0 1.9600 1.0800 0.0000 C 0 0 0 0 0 0 2.3400 0.4400 0.0000 C 0 0 0 0 0 0 2.7100 -0.2300 0.0000 C 0 0 0 0 0 0 3.7600 -0.2300 0.0000 C 0 0 0 0 0 0 4.2800 -1.1200 0.0000 C 0 0 0 0 0 0 3.7600 -2.0300 0.0000 C 0 0 0 0 0 0 2.7100 -2.0300 0.0000 C 0 0 0 0 0 0 2.1900 -1.1200 0.0000 C 0 0 0 0 0 0 4.2800 -2.9400 0.0000 O 0 0 0 0 0 0 1.4300 -0.0900 0.0000 C 0 0 0 0 0 0 3.2900 0.9800 0.0000 C 0 0 0 0 0 0 2.4800 1.9800 0.0000 C 0 0 0 0 0 0 1.9600 2.8900 0.0000 C 0 0 0 0 0 0 0.9200 2.8900 0.0000 C 0 0 0 0 0 0 -1.2100 1.9900 0.0000 C 0 0 0 0 0 0 -1.7300 2.8900 0.0000 C 0 0 0 0 0 0 -2.7800 2.8900 0.0000 C 0 0 0 0 0 0 -3.3000 1.9900 0.0000 C 0 0 0 0 0 0 -2.7800 1.0800 0.0000 C 0 0 0 0 0 0 -1.7300 1.0800 0.0000 C 0 0 0 0 0 0 -4.2800 1.9900 0.0000 O 0 0 0 0 0 0 -0.4300 1.0300 0.0000 C 0 0 0 0 0 0 -0.4300 2.9400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 25 1 0 1 26 1 0 2 3 1 0 2 17 2 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 1 0 5 13 1 0 5 14 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 15 16 2 0 16 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (2857) ST072178 > (2857) C24H26O2 > (2857) 346.46923828125 > (2857) > (2857) 36 > (2857) A > (2857) 9 > (2857) MyriaScreenII > (2857) http://myriascreen.com/ > (2857) C(c1cc(C(c2ccc(O)cc2)(C)C)ccc1)(c1ccc(cc1)O)(C)C > (2857) 4-(1-{3-[1-(4-hydroxyphenyl)-isopropyl]phenyl}-isopropyl)phenol > (2857) 2 > (2857) 3 > (2857) 4 > (2857) -5.95197772979736 > (2857) 8.15019798278809 > (2857) 2 > (2857) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -4.0700 -2.1900 0.0000 C 0 0 0 0 0 0 -4.0700 -3.1900 0.0000 C 0 0 0 0 0 0 -3.2000 -3.6900 0.0000 C 0 0 0 0 0 0 -2.3400 -3.1900 0.0000 C 0 0 0 0 0 0 -2.3400 -2.1800 0.0000 C 0 0 0 0 0 0 -3.2100 -1.6900 0.0000 C 0 0 0 0 0 0 -1.3800 -1.8700 0.0000 C 0 0 0 0 0 0 -0.7900 -2.6800 0.0000 C 0 0 0 0 0 0 -1.3800 -3.5000 0.0000 N 0 0 0 0 0 0 -1.0800 -0.9200 0.0000 C 0 0 0 0 0 0 -0.1000 -0.7100 0.0000 O 0 0 0 0 0 0 -1.7500 -0.1800 0.0000 C 0 0 0 0 0 0 -1.4400 0.7700 0.0000 N 0 0 0 0 0 0 -0.4600 0.9800 0.0000 C 0 0 0 0 0 0 -0.1500 1.9300 0.0000 C 0 0 0 0 0 0 0.8300 2.1300 0.0000 C 0 0 0 0 0 0 1.4900 1.3800 0.0000 C 0 0 0 0 0 0 2.4700 1.5900 0.0000 C 0 0 0 0 0 0 2.7800 2.5400 0.0000 C 0 0 0 0 0 0 2.1100 3.2800 0.0000 C 0 0 0 0 0 0 1.1400 3.0800 0.0000 C 0 0 0 0 0 0 3.7600 2.7400 0.0000 O 0 0 0 0 0 0 4.0700 3.6900 0.0000 C 0 0 0 0 0 0 0.2100 0.2400 0.0000 C 0 0 0 0 0 0 -2.7200 -0.3800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 25 2 0 13 14 1 0 14 15 1 0 14 24 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 M END > (2858) ST072213 > (2858) C20H20N2O3 > (2858) 336.390472412109 > (2858) > (2858) 36 > (2858) B > (2858) 9 > (2858) MyriaScreenII > (2858) http://myriascreen.com/ > (2858) c1ccc2[nH]cc(c2c1)C(=O)C(NC(Cc1ccc(cc1)OC)C)=O > (2858) 2-indol-3-yl-N-[2-(4-methoxyphenyl)-isopropyl]-2-oxoacetamide > (2858) 5 > (2858) 4 > (2858) 4 > (2858) -4.69025850296021 > (2858) 4.07281970977783 > (2858) 3 > (2858) 2 $$$$ 12131116032D http://www.chemnavigator.com 37 41 0 0 0 0 0 0 0 0999 V2000 -0.0100 -2.9800 0.0000 C 0 0 0 0 0 0 -0.8100 -3.5700 0.0000 N 0 0 0 0 0 0 -0.5000 -4.5200 0.0000 C 0 0 0 0 0 0 0.5100 -4.5200 0.0000 C 0 0 0 0 0 0 0.8100 -3.5700 0.0000 N 0 0 0 0 0 0 1.7600 -3.2600 0.0000 C 0 0 0 0 0 0 2.5000 -3.9300 0.0000 C 0 0 0 0 0 0 3.4500 -3.6200 0.0000 C 0 0 0 0 0 0 3.6500 -2.6400 0.0000 C 0 0 0 0 0 0 2.9100 -1.9700 0.0000 C 0 0 0 0 0 0 1.9600 -2.2800 0.0000 C 0 0 0 0 0 0 4.6100 -2.3300 0.0000 C 0 0 0 0 0 0 -1.7600 -3.2600 0.0000 C 0 0 0 0 0 0 -1.9600 -2.2800 0.0000 C 0 0 0 0 0 0 -2.9200 -1.9700 0.0000 C 0 0 0 0 0 0 -3.6600 -2.6400 0.0000 C 0 0 0 0 0 0 -3.4400 -3.6300 0.0000 C 0 0 0 0 0 0 -2.4900 -3.9300 0.0000 C 0 0 0 0 0 0 -4.6100 -2.3400 0.0000 C 0 0 0 0 0 0 -0.0100 -1.9800 0.0000 C 0 0 0 0 0 0 -0.8800 -1.4800 0.0000 C 0 0 0 0 0 0 -0.8800 -0.4700 0.0000 C 0 0 0 0 0 0 -0.0100 0.0200 0.0000 C 0 0 0 0 0 0 0.0000 1.0300 0.0000 O 0 0 0 0 0 0 -0.8700 1.5300 0.0000 C 0 0 0 0 0 0 -0.8700 2.5200 0.0000 C 0 0 0 0 0 0 -1.7300 3.0200 0.0000 C 0 0 0 0 0 0 -2.4400 2.3200 0.0000 F 0 0 0 0 0 0 -1.7300 4.0200 0.0000 C 0 0 0 0 0 0 -0.8600 4.5200 0.0000 C 0 0 0 0 0 0 0.0100 4.0100 0.0000 C 0 0 0 0 0 0 0.0000 3.0200 0.0000 C 0 0 0 0 0 0 0.8600 -0.4800 0.0000 C 0 0 0 0 0 0 0.8600 -1.4800 0.0000 C 0 0 0 0 0 0 -1.7400 0.0300 0.0000 O 0 0 0 0 0 0 -2.6100 -0.4600 0.0000 C 0 0 0 0 0 0 -3.4700 0.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 20 21 2 0 20 34 1 0 21 22 1 0 22 23 2 0 22 35 1 0 23 24 1 0 23 33 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 32 1 0 27 28 1 0 27 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 33 34 2 0 35 36 1 0 36 37 1 0 M END > (2859) ST072267 > (2859) C32H33FN2O2 > (2859) 496.624694824219 > (2859) > (2859) 36 > (2859) C > (2859) 9 > (2859) MyriaScreenII > (2859) http://myriascreen.com/ > (2859) C1(N(CCN1c1ccc(cc1)C)c1ccc(cc1)C)c1cc(OCC)c(cc1)OCc1c(F)cccc1 > (2859) 4-[1,3-bis(4-methylphenyl)imidazolidin-2-yl]-2-ethoxy-1-[(2-fluorophenyl)metho xy]benzene > (2859) 4 > (2859) 3 > (2859) 6 > (2859) -7.25642919540405 > (2859) 9.2632999420166 > (2859) 2 > (2859) 0 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 0 0 0 0 0 0999 V2000 -2.1900 0.2100 0.0000 N 0 0 0 0 0 0 -1.5900 1.0300 0.0000 C 0 0 0 0 0 0 -2.1900 1.8500 0.0000 C 0 0 0 0 0 0 -3.1500 1.5400 0.0000 C 0 0 0 0 0 0 -3.1500 0.5300 0.0000 C 0 0 0 0 0 0 -4.0100 0.0300 0.0000 C 0 0 0 0 0 0 -4.8800 0.5300 0.0000 C 0 0 0 0 0 0 -4.8800 1.5300 0.0000 C 0 0 0 0 0 0 -4.0200 2.0300 0.0000 C 0 0 0 0 0 0 -1.2000 1.8500 0.0000 C 0 0 0 0 0 0 -0.7000 2.7100 0.0000 C 0 0 0 0 0 0 0.3000 2.7100 0.0000 C 0 0 0 0 0 0 0.7900 1.8500 0.0000 C 0 0 0 0 0 0 1.7900 1.8500 0.0000 C 0 0 0 0 0 0 2.2900 2.7100 0.0000 C 0 0 0 0 0 0 3.2800 2.7100 0.0000 N 0 0 0 0 0 0 4.2700 2.7100 0.0000 C 0 0 0 0 0 0 4.8800 3.5000 0.0000 O 0 0 0 0 0 0 4.5300 1.7500 0.0000 C 0 0 0 0 0 0 1.7800 3.5800 0.0000 C 0 0 0 0 0 0 0.7900 3.5700 0.0000 C 0 0 0 0 0 0 -1.2000 3.5800 0.0000 O 0 0 0 0 0 0 -2.6900 2.7200 0.0000 O 0 0 0 0 0 0 -0.9900 1.0300 0.0000 O 0 0 0 0 0 0 -2.4500 -0.7500 0.0000 C 0 0 0 0 0 0 -1.5900 -1.2500 0.0000 N 0 0 0 0 0 0 -1.5900 -2.2500 0.0000 C 0 0 0 0 0 0 -0.7300 -2.7600 0.0000 C 0 0 0 0 0 0 0.1300 -2.2600 0.0000 C 0 0 0 0 0 0 0.1400 -1.2600 0.0000 C 0 0 0 0 0 0 -0.7200 -0.7500 0.0000 C 0 0 0 0 0 0 0.1300 -3.2600 0.0000 O 0 0 0 0 0 0 1.0800 -3.5800 0.0000 C 0 0 0 0 0 0 1.6700 -2.7700 0.0000 C 0 0 0 0 0 0 1.0900 -1.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 25 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 10 1 0 3 23 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 11 22 2 0 12 13 2 0 12 21 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 2 0 17 19 1 0 20 21 2 0 25 26 1 0 26 27 1 0 26 31 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 32 1 0 29 35 1 0 30 31 1 0 32 33 1 0 33 34 1 0 34 35 1 0 M END > (2860) ST072281 > (2860) C26H29N3O6 > (2860) 479.532867431641 > (2860) > (2860) 36 > (2860) D > (2860) 9 > (2860) MyriaScreenII > (2860) http://myriascreen.com/ > (2860) N1(C(C(CC(c2ccc(NC(=O)C)cc2)=O)(O)c2c1cccc2)=O)CN1CCC2(OCCO2)CC1 > (2860) N-[4-(2-{1-[(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)methyl]-3-hydroxy-2-oxoindolin- 3-yl}acetyl)phenyl]acetamide > (2860) 9 > (2860) 4 > (2860) 4 > (2860) -4.38869142532349 > (2860) 0.876231789588928 > (2860) 6 > (2860) 2 $$$$ 12131116032D http://www.chemnavigator.com 36 41 0 0 0 0 0 0 0 0999 V2000 4.0400 1.7400 0.0000 C 0 0 0 0 0 0 3.1300 2.1600 0.0000 C 0 0 0 0 0 0 3.0500 3.1500 0.0000 C 0 0 0 0 0 0 3.8800 3.7200 0.0000 C 0 0 0 0 0 0 4.7800 3.3000 0.0000 C 0 0 0 0 0 0 4.8600 2.3000 0.0000 C 0 0 0 0 0 0 3.7900 4.7200 0.0000 C 0 0 0 0 0 0 3.8600 0.7500 0.0000 N 0 0 0 0 0 0 3.1100 0.0900 0.0000 C 0 0 0 0 0 0 2.7200 1.0200 0.0000 C 0 0 0 0 0 0 1.7200 0.9400 0.0000 N 0 0 0 0 0 0 1.4900 -0.0400 0.0000 C 0 0 0 0 0 0 2.3500 -0.5600 0.0000 C 0 0 0 0 0 0 2.3300 -1.5600 0.0000 C 0 0 0 0 0 0 1.4600 -2.0500 0.0000 C 0 0 0 0 0 0 0.5900 -1.5300 0.0000 C 0 0 0 0 0 0 0.6100 -0.5300 0.0000 C 0 0 0 0 0 0 1.0700 1.6900 0.0000 C 0 0 0 0 0 0 0.7100 2.6300 0.0000 C 0 0 0 0 0 0 -0.2700 2.7900 0.0000 C 0 0 0 0 0 0 -0.6300 3.7100 0.0000 C 0 0 0 0 0 0 0.0000 4.4900 0.0000 C 0 0 0 0 0 0 0.9900 4.3300 0.0000 C 0 0 0 0 0 0 1.3400 3.4000 0.0000 C 0 0 0 0 0 0 -0.3000 5.4400 0.0000 F 0 0 0 0 0 0 2.7700 1.3700 0.0000 O 0 0 0 0 0 0 3.5000 -0.8300 0.0000 N 0 0 0 0 0 0 3.3300 -1.8200 0.0000 C 0 0 0 0 0 0 4.0900 -2.4600 0.0000 C 0 0 0 0 0 0 3.9200 -3.4400 0.0000 C 0 0 0 0 0 0 2.9800 -3.7800 0.0000 C 0 0 0 0 0 0 2.2200 -3.1400 0.0000 C 0 0 0 0 0 0 2.3900 -2.1600 0.0000 C 0 0 0 0 0 0 2.8000 -4.7700 0.0000 C 0 0 0 0 0 0 4.5000 -0.7500 0.0000 C 0 0 0 0 0 0 4.7200 0.2300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 8 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 1 0 8 36 1 0 9 10 1 0 9 13 1 0 9 27 1 0 10 11 1 0 10 26 2 0 11 12 1 0 11 18 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 27 28 1 0 27 35 1 0 28 29 2 0 28 33 1 0 29 30 1 0 30 31 2 0 31 32 1 0 31 34 1 0 32 33 2 0 35 36 1 0 M END > (2861) ST072288 > (2861) C31H28FN3O > (2861) 477.581329345703 > (2861) > (2861) 36 > (2861) E > (2861) 9 > (2861) MyriaScreenII > (2861) http://myriascreen.com/ > (2861) c1(N2CCN(c3ccc(cc3)C)C32c2c(N(C3=O)Cc3ccc(cc3)F)cccc2)ccc(C)cc1 > (2861) 1,3-bis(4-methylphenyl)-6-[(4-fluorophenyl)methyl]spiro[imidazolidine-2,3'-ind oline]-7-one > (2861) 4 > (2861) 3 > (2861) 1 > (2861) -6.81372117996216 > (2861) 7.98403120040894 > (2861) 1 > (2861) 0 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -3.7800 0.9300 0.0000 C 0 0 0 0 0 0 -3.7800 -0.0700 0.0000 C 0 0 0 0 0 0 -2.9200 -0.5700 0.0000 C 0 0 0 0 0 0 -2.0500 -0.0700 0.0000 C 0 0 0 0 0 0 -2.0600 0.9400 0.0000 C 0 0 0 0 0 0 -2.9200 1.4300 0.0000 C 0 0 0 0 0 0 -1.1000 1.2500 0.0000 C 0 0 0 0 0 0 -0.5100 0.4400 0.0000 C 0 0 0 0 0 0 -1.0900 -0.3700 0.0000 N 0 0 0 0 0 0 -0.7800 -1.3200 0.0000 C 0 0 0 0 0 0 -1.4400 -2.0700 0.0000 C 0 0 0 0 0 0 -2.4100 -1.8600 0.0000 C 0 0 0 0 0 0 -3.0800 -2.6100 0.0000 C 0 0 0 0 0 0 -2.7600 -3.5500 0.0000 C 0 0 0 0 0 0 -1.7800 -3.7500 0.0000 C 0 0 0 0 0 0 -1.1200 -3.0100 0.0000 C 0 0 0 0 0 0 -0.1400 -3.2000 0.0000 Cl 0 0 0 0 0 0 0.4900 0.4500 0.0000 O 0 0 0 0 0 0 -1.8100 1.9600 0.0000 S 0 0 0 0 0 0 -1.3500 2.8600 0.0000 C 0 0 0 0 0 0 -0.3600 2.7000 0.0000 C 0 0 0 0 0 0 -0.2000 1.7000 0.0000 N 0 0 0 0 0 0 0.8000 1.7100 0.0000 C 0 0 0 0 0 0 1.2900 0.8400 0.0000 C 0 0 0 0 0 0 2.2900 0.8500 0.0000 C 0 0 0 0 0 0 2.7900 1.7100 0.0000 C 0 0 0 0 0 0 2.2800 2.5800 0.0000 C 0 0 0 0 0 0 1.2900 2.5700 0.0000 C 0 0 0 0 0 0 3.7800 1.7200 0.0000 C 0 0 0 0 0 0 0.3500 3.4100 0.0000 O 0 0 0 0 0 0 -1.8000 3.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 19 1 0 7 22 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 20 21 1 0 20 31 1 0 21 22 1 0 21 30 2 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 29 1 0 27 28 2 0 M END > (2862) ST072294 > (2862) C25H21ClN2O2S > (2862) 448.972717285156 > (2862) > (2862) 36 > (2862) F > (2862) 9 > (2862) MyriaScreenII > (2862) http://myriascreen.com/ > (2862) c1ccc2N(C(=O)C3(SC(C(N3c3ccc(cc3)C)=O)C)c2c1)Cc1c(cccc1)Cl > (2862) 6-[(2-chlorophenyl)methyl]-5-methyl-3-(4-methylphenyl)spiro[1,3-thiazolidine-2 ,3'-indoline]-4,7-dione > (2862) 4 > (2862) 3 > (2862) 2 > (2862) -6.20613479614258 > (2862) 6.90535831451416 > (2862) 2 > (2862) 0 $$$$ 12131116032D http://www.chemnavigator.com 31 32 0 0 0 0 0 0 0 0999 V2000 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 -0.8600 1.5000 0.0000 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 -0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0100 0.0000 C 0 0 0 0 0 0 -2.5900 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5900 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7200 -1.9900 0.0000 C 0 0 0 0 0 0 -0.8600 -1.4900 0.0000 C 0 0 0 0 0 0 -3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.5000 0.0000 C 0 0 0 0 0 0 -5.1900 -2.0000 0.0000 C 0 0 0 0 0 0 -6.0600 -1.5000 0.0000 C 0 0 0 0 0 0 1.7400 1.0000 0.0000 C 0 0 0 0 0 0 2.6100 1.5000 0.0000 O 0 0 0 0 0 0 1.7400 0.0000 0.0000 N 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 2.5900 -1.5000 0.0000 C 0 0 0 0 0 0 3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 4.3300 -1.5000 0.0000 C 0 0 0 0 0 0 4.3200 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 5.1900 -2.0000 0.0000 C 0 0 0 0 0 0 5.1900 -3.0000 0.0000 C 0 0 0 0 0 0 6.0600 -3.5000 0.0000 C 0 0 0 0 0 0 6.0600 -4.5000 0.0000 C 0 0 0 0 0 0 1.7400 3.0000 0.0000 C 0 0 0 0 0 0 1.7400 4.0000 0.0000 C 0 0 0 0 0 0 2.6000 4.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 29 1 0 2 3 1 0 2 16 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 1 0 26 27 1 0 27 28 1 0 29 30 1 0 30 31 1 0 M END > (2863) ST072309 > (2863) C27H38N2O2 > (2863) 422.610992431641 > (2863) > (2863) 36 > (2863) G > (2863) 9 > (2863) MyriaScreenII > (2863) http://myriascreen.com/ > (2863) C(C(C(=O)Nc1ccc(cc1)CCCC)C(Nc1ccc(CCCC)cc1)=O)CCC > (2863) 2-butyl-N-(4-butylphenyl)-N'-(4-butylphenyl)propane-1,3-diamide > (2863) 4 > (2863) 3 > (2863) 9 > (2863) -6.83412265777588 > (2863) 9.56586742401123 > (2863) 2 > (2863) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.0700 1.4500 0.0000 C 0 0 0 0 0 0 -2.0700 0.4400 0.0000 C 0 0 0 0 0 0 -1.2000 -0.0600 0.0000 C 0 0 0 0 0 0 -0.3400 0.4400 0.0000 C 0 0 0 0 0 0 -0.3400 1.4500 0.0000 C 0 0 0 0 0 0 -1.2000 1.9500 0.0000 C 0 0 0 0 0 0 0.1500 -0.4200 0.0000 N 0 0 0 0 0 0 1.1500 -0.4200 0.0000 C 0 0 0 0 0 0 1.6500 -1.2900 0.0000 C 0 0 0 0 0 0 2.6500 -1.3000 0.0000 C 0 0 0 0 0 0 3.1400 -2.1600 0.0000 O 0 0 0 0 0 0 3.1500 -0.4300 0.0000 C 0 0 0 0 0 0 4.1500 -0.4400 0.0000 C 0 0 0 0 0 0 4.6600 0.4200 0.0000 C 0 0 0 0 0 0 4.1600 1.3000 0.0000 C 0 0 0 0 0 0 3.1500 1.3000 0.0000 C 0 0 0 0 0 0 2.6500 0.4300 0.0000 C 0 0 0 0 0 0 4.6700 2.1600 0.0000 Cl 0 0 0 0 0 0 -2.9400 1.9400 0.0000 O 0 0 0 0 0 0 -3.8000 1.4400 0.0000 C 0 0 0 0 0 0 -3.8000 0.4400 0.0000 C 0 0 0 0 0 0 -4.6700 -0.0600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (2864) ST072324 > (2864) C18H20ClNO2 > (2864) 317.815032958984 > (2864) > (2864) 36 > (2864) H > (2864) 9 > (2864) MyriaScreenII > (2864) http://myriascreen.com/ > (2864) c1(ccc(NCCC(=O)c2ccc(cc2)Cl)cc1)OCCC > (2864) 1-(4-chlorophenyl)-3-[(4-propoxyphenyl)amino]propan-1-one > (2864) 3 > (2864) 4 > (2864) 5 > (2864) -4.93457126617432 > (2864) 5.03779745101929 > (2864) 2 > (2864) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 11 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.3200 0.0000 S 0 0 0 0 0 0 -0.8600 -0.1800 0.0000 C 0 0 0 0 0 0 0.0000 0.3200 0.0000 C 0 0 0 0 0 0 0.8700 -0.1800 0.0000 S 0 0 0 0 0 0 1.7400 0.3200 0.0000 C 0 0 0 0 0 0 2.6000 -0.1800 0.0000 C 0 0 0 0 0 0 3.4700 0.3100 0.0000 O 0 0 0 0 0 0 2.5900 -1.1900 0.0000 O 0 0 0 0 0 0 -2.6100 0.8300 0.0000 C 0 0 0 0 0 0 -3.4700 0.3300 0.0000 C 0 0 0 0 0 0 -2.2400 -0.5500 0.0000 O 0 0 0 0 0 0 -1.2400 1.1900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 11 2 0 1 12 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 9 10 1 0 M END > (2865) ST072338 > (2865) C6H12O4S2 > (2865) 212.290878295898 > (2865) > (2865) 36 > (2865) A > (2865) 10 > (2865) MyriaScreenII > (2865) http://myriascreen.com/ > (2865) S(CCSCC(O)=O)(CC)(=O)=O > (2865) 2-[2-(ethylsulfonyl)ethylthio]acetic acid > (2865) 4 > (2865) 4 > (2865) 7 > (2865) -2.36488008499146 > (2865) -1.0674489736557 > (2865) 4 > (2865) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 5.2100 0.0300 0.0000 C 0 0 0 0 0 0 4.3300 0.5300 0.0000 S 0 0 0 0 0 0 3.4700 1.0600 0.0000 N 0 0 0 0 0 0 2.5800 0.5600 0.0000 C 0 0 0 0 0 0 2.5800 -0.4500 0.0000 C 0 0 0 0 0 0 1.7400 -0.9300 0.0000 C 0 0 0 0 0 0 0.8600 -0.4300 0.0000 C 0 0 0 0 0 0 0.8600 0.5600 0.0000 C 0 0 0 0 0 0 1.7100 1.0600 0.0000 C 0 0 0 0 0 0 -0.0100 -0.9300 0.0000 C 0 0 0 0 0 0 -0.9000 -0.4300 0.0000 C 0 0 0 0 0 0 -0.9000 0.5600 0.0000 C 0 0 0 0 0 0 -1.7400 1.0600 0.0000 C 0 0 0 0 0 0 -2.6100 0.5600 0.0000 C 0 0 0 0 0 0 -2.6100 -0.4300 0.0000 C 0 0 0 0 0 0 -1.7400 -0.9300 0.0000 C 0 0 0 0 0 0 -3.4700 1.1000 0.0000 N 0 0 0 0 0 0 -4.3500 0.5900 0.0000 S 0 0 0 0 0 0 -5.2300 0.0800 0.0000 C 0 0 0 0 0 0 -6.0800 0.5600 0.0000 C 0 0 0 0 0 0 -6.9200 0.0800 0.0000 C 0 0 0 0 0 0 -6.9200 -0.9300 0.0000 C 0 0 0 0 0 0 -6.0800 -1.4300 0.0000 C 0 0 0 0 0 0 -5.2300 -0.9300 0.0000 C 0 0 0 0 0 0 -3.8400 -0.2900 0.0000 O 0 0 0 0 0 0 -4.8600 1.4600 0.0000 O 0 0 0 0 0 0 4.8400 1.4300 0.0000 O 0 0 0 0 0 0 3.8000 -0.3400 0.0000 O 0 0 0 0 0 0 6.0600 0.5000 0.0000 C 0 0 0 0 0 0 6.9200 0.0300 0.0000 C 0 0 0 0 0 0 6.9200 -0.9800 0.0000 C 0 0 0 0 0 0 6.0600 -1.4600 0.0000 C 0 0 0 0 0 0 5.2100 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 29 1 0 1 33 2 0 2 3 1 0 2 27 2 0 2 28 2 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 18 19 1 0 18 25 2 0 18 26 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 M END > (2866) ST072339 > (2866) C25H22N2O4S2 > (2866) 478.5927734375 > (2866) > (2866) 36 > (2866) B > (2866) 10 > (2866) MyriaScreenII > (2866) http://myriascreen.com/ > (2866) c1(S(Nc2ccc(Cc3ccc(NS(c4ccccc4)(=O)=O)cc3)cc2)(=O)=O)ccccc1 > (2866) (phenylsulfonyl)[4-({4-[(phenylsulfonyl)amino]phenyl}methyl)phenyl]amine > (2866) 6 > (2866) 3 > (2866) 0 > (2866) -6.11278676986694 > (2866) 6.68487882614136 > (2866) 4 > (2866) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.7100 0.5700 0.0000 C 0 0 0 0 0 0 -3.1300 -0.3400 0.0000 C 0 0 0 0 0 0 -4.1300 -0.4300 0.0000 C 0 0 0 0 0 0 -4.5700 -1.3400 0.0000 C 0 0 0 0 0 0 -3.9800 -2.1400 0.0000 C 0 0 0 0 0 0 -3.0000 -2.0600 0.0000 C 0 0 0 0 0 0 -2.5800 -1.1500 0.0000 C 0 0 0 0 0 0 -1.7300 0.6600 0.0000 N 0 0 0 0 0 0 -1.5000 1.6500 0.0000 N 0 0 0 0 0 0 -2.3700 2.1400 0.0000 N 0 0 0 0 0 0 -3.1200 1.4800 0.0000 N 0 0 0 0 0 0 -0.6300 2.1400 0.0000 C 0 0 0 0 0 0 0.2400 1.6500 0.0000 C 0 0 0 0 0 0 1.1000 2.1400 0.0000 N 0 0 0 0 0 0 1.9900 1.6300 0.0000 C 0 0 0 0 0 0 2.8500 2.1200 0.0000 C 0 0 0 0 0 0 3.7100 1.6300 0.0000 C 0 0 0 0 0 0 3.7100 0.6100 0.0000 C 0 0 0 0 0 0 2.8500 0.1000 0.0000 C 0 0 0 0 0 0 1.9900 0.6100 0.0000 C 0 0 0 0 0 0 4.5700 0.1100 0.0000 Cl 0 0 0 0 0 0 4.5600 2.1400 0.0000 Cl 0 0 0 0 0 0 0.2400 0.6500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 13 23 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (2867) ST072368 > (2867) C15H11Cl2N5O > (2867) 348.190826416016 > (2867) > (2867) 36 > (2867) C > (2867) 10 > (2867) MyriaScreenII > (2867) http://myriascreen.com/ > (2867) c1(c2ccccc2)nn(CC(Nc2cc(c(Cl)cc2)Cl)=O)nn1 > (2867) N-(3,4-dichlorophenyl)-2-(5-phenyl(1,2,3,4-tetraazol-2-yl))acetamide > (2867) 6 > (2867) 4 > (2867) 2 > (2867) -4.34003162384033 > (2867) 3.2902455329895 > (2867) 1 > (2867) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -1.7600 -0.7400 0.0000 C 0 0 0 0 0 0 -2.6200 -1.2400 0.0000 C 0 0 0 0 0 0 -2.6200 -2.2200 0.0000 C 0 0 0 0 0 0 -3.4700 -2.7300 0.0000 C 0 0 0 0 0 0 -4.3500 -2.2200 0.0000 C 0 0 0 0 0 0 -4.3400 -1.2300 0.0000 C 0 0 0 0 0 0 -3.4800 -0.7300 0.0000 C 0 0 0 0 0 0 -1.7600 0.2500 0.0000 C 0 0 0 0 0 0 -0.9000 0.7500 0.0000 C 0 0 0 0 0 0 -0.0500 0.2500 0.0000 N 0 0 0 0 0 0 -0.0500 -0.7400 0.0000 C 0 0 0 0 0 0 -0.9000 -1.2400 0.0000 N 0 0 0 0 0 0 0.8400 -1.2500 0.0000 S 0 0 0 0 0 0 1.7200 -0.7400 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 3.4800 -0.7400 0.0000 O 0 0 0 0 0 0 3.4700 0.2800 0.0000 C 0 0 0 0 0 0 4.3500 0.7900 0.0000 C 0 0 0 0 0 0 2.6100 -2.2700 0.0000 O 0 0 0 0 0 0 -0.9000 1.7400 0.0000 C 0 0 0 0 0 0 -0.9000 2.7300 0.0000 F 0 0 0 0 0 0 0.0900 1.7400 0.0000 F 0 0 0 0 0 0 -1.8900 1.7400 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 12 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 20 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 1 0 20 21 1 0 20 22 1 0 20 23 1 0 M END > (2868) ST072393 > (2868) C15H13F3N2O2S > (2868) 342.341705322266 > (2868) > (2868) 36 > (2868) D > (2868) 10 > (2868) MyriaScreenII > (2868) http://myriascreen.com/ > (2868) c1(c2ccccc2)cc(nc(n1)SCC(OCC)=O)C(F)(F)F > (2868) ethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-ylthio]acetate > (2868) 4 > (2868) 4 > (2868) 5 > (2868) -4.41791820526123 > (2868) 3.56175327301025 > (2868) 2 > (2868) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.0500 -1.4200 0.0000 C 0 0 0 0 0 0 -0.4700 -0.8700 0.0000 C 0 0 0 0 0 0 -0.7200 0.0900 0.0000 N 0 0 0 0 0 0 0.0000 0.8100 0.0000 C 0 0 0 0 0 0 0.9800 0.5400 0.0000 C 0 0 0 0 0 0 1.7000 1.2500 0.0000 C 0 0 0 0 0 0 1.4500 2.2400 0.0000 C 0 0 0 0 0 0 2.1700 2.9300 0.0000 C 0 0 0 0 0 0 3.1600 2.6600 0.0000 C 0 0 0 0 0 0 3.4000 1.6800 0.0000 C 0 0 0 0 0 0 2.6700 0.9800 0.0000 C 0 0 0 0 0 0 -0.2600 1.7900 0.0000 C 0 0 0 0 0 0 0.4600 2.5000 0.0000 O 0 0 0 0 0 0 -1.2300 2.0500 0.0000 O 0 0 0 0 0 0 0.5100 -1.1400 0.0000 O 0 0 0 0 0 0 -0.8000 -2.4000 0.0000 C 0 0 0 0 0 0 -1.6500 -2.9300 0.0000 O 0 0 0 0 0 0 -2.4200 -2.2900 0.0000 C 0 0 0 0 0 0 -2.0500 -1.3500 0.0000 C 0 0 0 0 0 0 -3.4000 -2.5500 0.0000 C 0 0 0 0 0 0 0.1400 -2.7900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 19 1 0 2 3 1 0 2 15 2 0 3 4 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 12 14 2 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > (2869) ST072415 > (2869) C16H17NO4 > (2869) 287.315307617188 > (2869) > (2869) 36 > (2869) E > (2869) 10 > (2869) MyriaScreenII > (2869) http://myriascreen.com/ > (2869) c1(C(NC(Cc2ccccc2)C(O)=O)=O)c(oc(c1)C)C > (2869) 2-[(2,5-dimethyl(3-furyl))carbonylamino]-3-phenylpropanoic acid > (2869) 5 > (2869) 4 > (2869) 5 > (2869) -3.93017578125 > (2869) 2.94736242294312 > (2869) 4 > (2869) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.0400 0.8400 0.0000 C 0 0 0 0 0 0 -2.8200 -0.1000 0.0000 C 0 0 0 0 0 0 -1.8700 -0.2100 0.0000 C 0 0 0 0 0 0 -1.4600 0.6900 0.0000 S 0 0 0 0 0 0 -2.2000 1.3700 0.0000 C 0 0 0 0 0 0 -2.2000 2.3600 0.0000 C 0 0 0 0 0 0 -3.0500 2.8500 0.0000 C 0 0 0 0 0 0 -3.9300 2.3600 0.0000 C 0 0 0 0 0 0 -3.9100 1.3500 0.0000 C 0 0 0 0 0 0 -1.3500 -1.0800 0.0000 N 0 0 0 0 0 0 -0.3600 -1.0800 0.0000 C 0 0 0 0 0 0 0.1700 -1.9700 0.0000 C 0 0 0 0 0 0 1.1600 -1.9800 0.0000 C 0 0 0 0 0 0 1.6900 -1.1100 0.0000 C 0 0 0 0 0 0 2.7000 -1.1300 0.0000 C 0 0 0 0 0 0 3.1700 -2.0200 0.0000 C 0 0 0 0 0 0 2.6800 -2.8500 0.0000 C 0 0 0 0 0 0 1.6600 -2.8400 0.0000 C 0 0 0 0 0 0 4.1700 -2.0700 0.0000 Cl 0 0 0 0 0 0 0.1300 -0.2200 0.0000 O 0 0 0 0 0 0 -3.4900 -0.8700 0.0000 C 0 0 0 0 0 0 -4.1700 -1.6500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 2 0 2 21 1 0 3 4 1 0 3 10 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 21 22 3 0 M END > (2870) ST072438 > (2870) C17H15ClN2OS > (2870) 330.837677001953 > (2870) > (2870) 36 > (2870) F > (2870) 10 > (2870) MyriaScreenII > (2870) http://myriascreen.com/ > (2870) c12c(c(NC(Cc3ccc(Cl)cc3)=O)sc1CCCC2)C#N > (2870) 2-(4-chlorophenyl)-N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))acetami de > (2870) 3 > (2870) 4 > (2870) 1 > (2870) -4.83799600601196 > (2870) 4.85230350494385 > (2870) 1 > (2870) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -0.9900 0.4300 0.0000 C 0 0 0 0 0 0 -0.5100 -0.4500 0.0000 C 0 0 0 0 0 0 0.5000 -0.4500 0.0000 C 0 0 0 0 0 0 1.0000 0.4200 0.0000 C 0 0 0 0 0 0 2.0000 0.4200 0.0000 C 0 0 0 0 0 0 2.5000 -0.4500 0.0000 O 0 0 0 0 0 0 2.5000 1.2800 0.0000 N 0 0 0 0 0 0 0.5000 1.2800 0.0000 C 0 0 0 0 0 0 -0.4900 1.2800 0.0000 C 0 0 0 0 0 0 -1.0200 -1.3000 0.0000 F 0 0 0 0 0 0 -2.0000 0.4300 0.0000 C 0 0 0 0 0 0 -2.5000 -0.4300 0.0000 O 0 0 0 0 0 0 -2.5000 1.3000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 11 1 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 2 0 5 7 1 0 8 9 1 0 11 12 2 0 11 13 1 0 M END > (2871) ST072443 > (2871) C8H6FNO3 > (2871) 183.138977050781 > (2871) > (2871) 36 > (2871) G > (2871) 10 > (2871) MyriaScreenII > (2871) http://myriascreen.com/ > (2871) c1(c(cc(C(=O)N)cc1)F)C(=O)O > (2871) 4-carbamoyl-2-fluorobenzoic acid > (2871) 4 > (2871) 4 > (2871) 3 > (2871) -2.62805080413818 > (2871) 0.98554402589798 > (2871) 3 > (2871) 3 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.2300 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2300 0.0000 N 0 0 0 0 0 0 -0.0500 -1.8200 0.0000 C 0 0 0 0 0 0 -0.3700 -2.7700 0.0000 N 0 0 0 0 0 0 -1.3700 -2.7700 0.0000 N 0 0 0 0 0 0 -1.6700 -1.8200 0.0000 C 0 0 0 0 0 0 -0.0100 0.2700 0.0000 C 0 0 0 0 0 0 -0.0100 1.2700 0.0000 C 0 0 0 0 0 0 -0.8700 1.7800 0.0000 C 0 0 0 0 0 0 -1.7300 1.2700 0.0000 C 0 0 0 0 0 0 -1.7300 0.2700 0.0000 C 0 0 0 0 0 0 0.8600 1.7800 0.0000 C 0 0 0 0 0 0 1.7300 1.2800 0.0000 O 0 0 0 0 0 0 0.8600 2.7700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 11 1 0 2 3 1 0 2 6 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 12 13 1 0 12 14 2 0 M END > (2872) ST072494 > (2872) C9H7N3O2 > (2872) 189.173599243164 > (2872) > (2872) 36 > (2872) H > (2872) 10 > (2872) MyriaScreenII > (2872) http://myriascreen.com/ > (2872) c1(n2cnnc2)cc(ccc1)C(O)=O > (2872) 3-(1,2,4-triazol-4-yl)benzoic acid > (2872) 5 > (2872) 4 > (2872) 2 > (2872) -3.07095789909363 > (2872) 1.40360522270203 > (2872) 2 > (2872) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.3600 0.8600 0.0000 C 0 0 0 0 0 0 0.5100 0.3600 0.0000 C 0 0 0 0 0 0 1.3700 0.8600 0.0000 C 0 0 0 0 0 0 2.2400 0.3600 0.0000 N 0 0 0 0 0 0 2.2400 -0.6400 0.0000 C 0 0 0 0 0 0 3.1000 -1.1500 0.0000 C 0 0 0 0 0 0 4.0200 -0.7400 0.0000 C 0 0 0 0 0 0 4.6800 -1.4800 0.0000 C 0 0 0 0 0 0 4.1800 -2.3500 0.0000 C 0 0 0 0 0 0 3.2000 -2.1400 0.0000 O 0 0 0 0 0 0 1.3700 -1.1400 0.0000 O 0 0 0 0 0 0 1.3700 1.8500 0.0000 C 0 0 0 0 0 0 0.5100 2.3500 0.0000 C 0 0 0 0 0 0 -0.3600 1.8500 0.0000 C 0 0 0 0 0 0 -1.2200 2.3500 0.0000 Cl 0 0 0 0 0 0 -1.2200 0.3600 0.0000 N 0 0 0 0 0 0 -2.0900 0.8600 0.0000 C 0 0 0 0 0 0 -2.9500 0.3600 0.0000 C 0 0 0 0 0 0 -2.9500 -0.6500 0.0000 C 0 0 0 0 0 0 -3.8200 -1.1500 0.0000 C 0 0 0 0 0 0 -4.6800 -0.6500 0.0000 C 0 0 0 0 0 0 -4.6800 0.3600 0.0000 C 0 0 0 0 0 0 -3.8200 0.8600 0.0000 C 0 0 0 0 0 0 -2.0900 1.8500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 16 1 0 2 3 2 0 3 4 1 0 3 12 1 0 4 5 1 0 5 6 1 0 5 11 2 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 2 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 17 24 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (2873) ST072509 > (2873) C18H13ClN2O3 > (2873) 340.765594482422 > (2873) > (2873) 36 > (2873) A > (2873) 11 > (2873) MyriaScreenII > (2873) http://myriascreen.com/ > (2873) c1(cc(NC(c2ccco2)=O)ccc1Cl)NC(c1ccccc1)=O > (2873) N-[2-chloro-5-(2-furylcarbonylamino)phenyl]benzamide > (2873) 5 > (2873) 4 > (2873) 1 > (2873) -4.31018543243408 > (2873) 3.43344950675964 > (2873) 3 > (2873) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.9500 0.2200 0.0000 N 0 0 0 0 0 0 -1.0600 1.2200 0.0000 N 0 0 0 0 0 0 -2.0400 1.4100 0.0000 C 0 0 0 0 0 0 -2.5300 0.5400 0.0000 C 0 0 0 0 0 0 -1.8600 -0.1900 0.0000 C 0 0 0 0 0 0 -0.0700 -0.2700 0.0000 C 0 0 0 0 0 0 0.8000 0.2500 0.0000 C 0 0 0 0 0 0 1.6600 -0.2500 0.0000 C 0 0 0 0 0 0 1.6600 -1.2500 0.0000 C 0 0 0 0 0 0 0.8000 -1.7500 0.0000 O 0 0 0 0 0 0 2.5300 -1.7500 0.0000 O 0 0 0 0 0 0 2.5300 0.2500 0.0000 C 0 0 0 0 0 0 2.5300 1.2500 0.0000 C 0 0 0 0 0 0 1.6600 1.7500 0.0000 C 0 0 0 0 0 0 0.8000 1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 6 1 0 2 3 2 0 3 4 1 0 4 5 2 0 6 7 1 0 7 8 2 0 7 15 1 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (2874) ST072535 > (2874) C11H10N2O2 > (2874) 202.212677001953 > (2874) > (2874) 36 > (2874) B > (2874) 11 > (2874) MyriaScreenII > (2874) http://myriascreen.com/ > (2874) n1(nccc1)Cc1c(C(=O)O)cccc1 > (2874) 2-(pyrazolylmethyl)benzoic acid > (2874) 4 > (2874) 4 > (2874) 4 > (2874) -3.45219469070435 > (2874) 2.39647531509399 > (2874) 2 > (2874) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.1500 -1.0800 0.0000 C 0 0 0 0 0 0 -0.5900 -0.4000 0.0000 C 0 0 0 0 0 0 -0.6100 0.5900 0.0000 C 0 0 0 0 0 0 -1.4700 1.1000 0.0000 C 0 0 0 0 0 0 -1.4700 2.1000 0.0000 C 0 0 0 0 0 0 -2.3300 2.5900 0.0000 C 0 0 0 0 0 0 -3.2100 2.1000 0.0000 C 0 0 0 0 0 0 -3.2100 1.0800 0.0000 C 0 0 0 0 0 0 -2.3300 0.5900 0.0000 C 0 0 0 0 0 0 -4.0900 2.6300 0.0000 Cl 0 0 0 0 0 0 0.2500 1.1000 0.0000 O 0 0 0 0 0 0 -1.4500 -0.8900 0.0000 C 0 0 0 0 0 0 -1.2400 -1.8900 0.0000 C 0 0 0 0 0 0 -0.2700 -1.9800 0.0000 S 0 0 0 0 0 0 -1.8900 -2.6300 0.0000 C 0 0 0 0 0 0 -2.3800 -0.5000 0.0000 C 0 0 0 0 0 0 1.1500 -0.8900 0.0000 N 0 0 0 0 0 0 1.8100 -1.6300 0.0000 C 0 0 0 0 0 0 2.7800 -1.4300 0.0000 C 0 0 0 0 0 0 3.4400 -2.1600 0.0000 C 0 0 0 0 0 0 4.3500 -1.7600 0.0000 C 0 0 0 0 0 0 4.2600 -0.7700 0.0000 C 0 0 0 0 0 0 3.2900 -0.5600 0.0000 O 0 0 0 0 0 0 1.4700 -2.5600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 14 1 0 1 17 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 12 13 2 0 12 16 1 0 13 14 1 0 13 15 1 0 17 18 1 0 18 19 1 0 18 24 2 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (2875) ST072553 > (2875) C18H14ClNO3S > (2875) 359.832794189453 > (2875) > (2875) 36 > (2875) C > (2875) 11 > (2875) MyriaScreenII > (2875) http://myriascreen.com/ > (2875) c1(c(C(c2ccc(Cl)cc2)=O)c(C)c(s1)C)NC(c1ccco1)=O > (2875) N-{3-[(4-chlorophenyl)carbonyl]-4,5-dimethyl(2-thienyl)}-2-furylcarboxamide > (2875) 4 > (2875) 4 > (2875) 2 > (2875) -4.67089653015137 > (2875) 3.97035217285156 > (2875) 3 > (2875) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7400 -0.2500 0.0000 N 0 0 0 0 0 0 -0.8800 0.2600 0.0000 C 0 0 0 0 0 0 -0.8800 1.2600 0.0000 C 0 0 0 0 0 0 -0.0200 1.7600 0.0000 C 0 0 0 0 0 0 -0.0300 2.7600 0.0000 C 0 0 0 0 0 0 -0.9000 3.2600 0.0000 C 0 0 0 0 0 0 -1.7600 2.7400 0.0000 C 0 0 0 0 0 0 -1.7500 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2400 0.0000 C 0 0 0 0 0 0 0.8600 -1.7400 0.0000 N 0 0 0 0 0 0 1.7200 -1.2300 0.0000 C 0 0 0 0 0 0 2.5900 -1.7300 0.0000 C 0 0 0 0 0 0 2.5900 -2.7300 0.0000 C 0 0 0 0 0 0 3.4600 -3.2300 0.0000 C 0 0 0 0 0 0 4.3300 -2.7200 0.0000 C 0 0 0 0 0 0 4.3200 -1.7100 0.0000 C 0 0 0 0 0 0 3.4500 -1.2300 0.0000 C 0 0 0 0 0 0 -0.0100 -0.2400 0.0000 O 0 0 0 0 0 0 -2.5900 -2.7600 0.0000 C 0 0 0 0 0 0 -3.4600 -3.2600 0.0000 C 0 0 0 0 0 0 -4.3300 -2.7600 0.0000 C 0 0 0 0 0 0 -4.3300 -1.7600 0.0000 C 0 0 0 0 0 0 -3.4700 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7400 -3.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 26 2 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 21 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 M END > (2876) ST072555 > (2876) C23H24N2O2 > (2876) 360.455841064453 > (2876) > (2876) 36 > (2876) D > (2876) 11 > (2876) MyriaScreenII > (2876) http://myriascreen.com/ > (2876) c1(C(NCc2ccccc2)CC(NCc2ccccc2)=O)c(cccc1)O > (2876) 3-(2-hydroxyphenyl)-N-benzyl-3-[benzylamino]propanamide > (2876) 4 > (2876) 4 > (2876) 7 > (2876) -4.94461679458618 > (2876) 4.678053855896 > (2876) 2 > (2876) 3 $$$$ 12131116032D http://www.chemnavigator.com 14 16 0 0 0 0 0 0 0 0999 V2000 0.3600 -1.3800 0.0000 C 0 0 0 0 0 0 0.3600 -0.4000 0.0000 C 0 0 0 0 0 0 -0.4500 -0.8700 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4000 0.0000 C 0 0 0 0 0 0 -1.2600 -1.3800 0.0000 O 0 0 0 0 0 0 -1.2500 0.5300 0.0000 C 0 0 0 0 0 0 -0.4400 0.9800 0.0000 C 0 0 0 0 0 0 0.3600 0.5200 0.0000 C 0 0 0 0 0 0 0.3800 1.4900 0.0000 C 0 0 0 0 0 0 1.1500 1.9200 0.0000 O 0 0 0 0 0 0 -0.4500 1.9900 0.0000 O 0 0 0 0 0 0 -0.9500 0.0500 0.0000 C 0 0 0 0 0 0 -1.7300 0.8100 0.0000 Cl 0 0 0 0 0 0 1.2200 -1.8900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 2 0 2 3 1 0 2 8 1 0 3 4 1 0 3 12 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 13 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > (2877) ST072573 > (2877) C9H9ClO4 > (2877) 216.620758056641 > (2877) > (2877) 36 > (2877) E > (2877) 11 > (2877) MyriaScreenII > (2877) http://myriascreen.com/ > (2877) C1(C2C3CC(C2C(=O)O)C(C3O1)Cl)=O > (2877) 9-chloro-4-oxo-5-oxatricyclo[4.2.1.0<3,7>]nonane-2-carboxylic acid > (2877) 4 > (2877) 4 > (2877) 2 > (2877) -3.11178183555603 > (2877) 1.64782917499542 > (2877) 4 > (2877) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 38 0 0 0 0 0 0 0 0999 V2000 1.4200 1.2300 0.0000 N 0 0 0 0 0 0 0.5900 1.2300 0.0000 C 0 0 0 0 0 0 0.1700 1.9700 0.0000 C 0 0 0 0 0 0 -2.5800 -0.2900 0.0000 C 0 0 0 0 0 0 -3.0200 0.4400 0.0000 C 0 0 0 0 0 0 -2.5900 1.1500 0.0000 C 0 0 0 0 0 0 -1.7800 1.1500 0.0000 C 0 0 0 0 0 0 0.6300 2.7100 0.0000 C 0 0 0 0 0 0 1.8600 1.9700 0.0000 C 0 0 0 0 0 0 2.7500 1.9700 0.0000 O 0 0 0 0 0 0 -1.3300 0.3800 0.0000 C 0 0 0 0 0 0 -1.7600 -0.2900 0.0000 C 0 0 0 0 0 0 -1.3800 -1.0200 0.0000 C 0 0 0 0 0 0 -0.5100 -1.0200 0.0000 C 0 0 0 0 0 0 -0.0800 -0.3300 0.0000 C 0 0 0 0 0 0 -0.5100 0.3800 0.0000 C 0 0 0 0 0 0 -3.0200 1.9100 0.0000 C 0 0 0 0 0 0 -3.8600 1.9100 0.0000 C 0 0 0 0 0 0 -4.2600 1.1500 0.0000 C 0 0 0 0 0 0 -3.8500 0.4400 0.0000 C 0 0 0 0 0 0 -3.0000 -0.9600 0.0000 C 0 0 0 0 0 0 -2.6200 -1.7300 0.0000 O 0 0 0 0 0 0 -3.7500 -0.9000 0.0000 C 0 0 0 0 0 0 0.1400 0.4800 0.0000 O 0 0 0 0 0 0 1.8800 0.4500 0.0000 C 0 0 0 0 0 0 2.7500 0.5200 0.0000 C 0 0 0 0 0 0 3.2200 -0.2400 0.0000 C 0 0 0 0 0 0 2.8000 -1.0200 0.0000 C 0 0 0 0 0 0 3.3200 -1.8700 0.0000 C 0 0 0 0 0 0 4.3300 -1.8500 0.0000 O 0 0 0 0 0 0 2.7800 -2.6800 0.0000 O 0 0 0 0 0 0 1.9400 -1.0800 0.0000 C 0 0 0 0 0 0 1.4600 -0.3400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 25 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 8 1 0 4 5 1 0 4 12 1 0 4 21 1 0 5 6 2 0 5 20 1 0 6 7 1 0 6 17 1 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 21 23 1 0 25 26 1 0 25 33 2 0 26 27 2 0 27 28 1 0 28 29 1 0 28 32 2 0 29 30 2 0 29 31 1 0 32 33 1 0 M END > (2878) ST072585 > (2878) C27H19NO5 > (2878) 437.451599121094 > (2878) > (2878) 36 > (2878) F > (2878) 11 > (2878) MyriaScreenII > (2878) http://myriascreen.com/ > (2878) N1(C(C2C3(c4ccccc4C(C2C1=O)c1ccccc31)C(=O)C)=O)c1ccc(C(=O)O)cc1 > (2878) 4-(1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.0<2,7>.0<9,14>.0<15,19>]nonadec a-2(7),3,5,9(14),10,12-hexaen-17-yl)benzoic acid > (2878) 6 > (2878) 4 > (2878) 2 > (2878) -5.54115295410156 > (2878) 5.47147798538208 > (2878) 5 > (2878) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.4200 0.1200 0.0000 C 0 0 0 0 0 0 -0.7400 1.0900 0.0000 C 0 0 0 0 0 0 -1.7400 1.0800 0.0000 C 0 0 0 0 0 0 -2.0500 0.1200 0.0000 C 0 0 0 0 0 0 -1.2300 -0.4500 0.0000 S 0 0 0 0 0 0 -3.0300 -0.1000 0.0000 C 0 0 0 0 0 0 -3.6900 0.6300 0.0000 C 0 0 0 0 0 0 -3.3700 1.5900 0.0000 C 0 0 0 0 0 0 -2.4100 1.8000 0.0000 C 0 0 0 0 0 0 -0.1400 1.9100 0.0000 C 0 0 0 0 0 0 0.8600 1.7700 0.0000 O 0 0 0 0 0 0 -0.5300 2.8200 0.0000 N 0 0 0 0 0 0 -1.5400 2.9400 0.0000 C 0 0 0 0 0 0 -1.9400 3.8600 0.0000 C 0 0 0 0 0 0 -2.9300 3.9900 0.0000 C 0 0 0 0 0 0 -3.3300 4.9300 0.0000 C 0 0 0 0 0 0 0.5100 -0.1900 0.0000 N 0 0 0 0 0 0 0.7200 -1.1900 0.0000 C 0 0 0 0 0 0 -0.0400 -1.8500 0.0000 O 0 0 0 0 0 0 1.6400 -1.5300 0.0000 C 0 0 0 0 0 0 2.4100 -0.8800 0.0000 C 0 0 0 0 0 0 3.3500 -1.2200 0.0000 C 0 0 0 0 0 0 3.5400 -2.1800 0.0000 C 0 0 0 0 0 0 2.7700 -2.8200 0.0000 C 0 0 0 0 0 0 1.8200 -2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (2879) ST072634 > (2879) C20H24N2O2S > (2879) 356.488830566406 > (2879) > (2879) 36 > (2879) G > (2879) 11 > (2879) MyriaScreenII > (2879) http://myriascreen.com/ > (2879) c1(c(c2CCCCc2s1)C(=O)NCCCC)NC(=O)c1ccccc1 > (2879) N-[3-(N-butylcarbamoyl)(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)]benzamide > (2879) 4 > (2879) 4 > (2879) 4 > (2879) -5.15769243240356 > (2879) 5.35246801376343 > (2879) 2 > (2879) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -1.8700 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8700 -0.4900 0.0000 N 0 0 0 0 0 0 -0.2700 0.3200 0.0000 C 0 0 0 0 0 0 0.6700 -0.0100 0.0000 C 0 0 0 0 0 0 0.6600 -1.0100 0.0000 C 0 0 0 0 0 0 -0.2900 -1.3000 0.0000 C 0 0 0 0 0 0 -0.6200 -2.2400 0.0000 C 0 0 0 0 0 0 1.4900 0.5600 0.0000 C 0 0 0 0 0 0 2.4000 0.1400 0.0000 C 0 0 0 0 0 0 3.2200 0.7200 0.0000 C 0 0 0 0 0 0 4.1300 0.3000 0.0000 N 0 0 0 0 0 0 4.2200 -0.7000 0.0000 C 0 0 0 0 0 0 3.4100 -1.2800 0.0000 N 0 0 0 0 0 0 2.5000 -0.8600 0.0000 C 0 0 0 0 0 0 1.6800 -1.4500 0.0000 O 0 0 0 0 0 0 5.1400 -1.1200 0.0000 O 0 0 0 0 0 0 4.9500 0.8800 0.0000 C 0 0 0 0 0 0 3.1300 1.7200 0.0000 O 0 0 0 0 0 0 -0.5600 1.2800 0.0000 C 0 0 0 0 0 0 -2.4400 0.3600 0.0000 C 0 0 0 0 0 0 -3.3900 0.0800 0.0000 C 0 0 0 0 0 0 -3.4100 -0.9300 0.0000 C 0 0 0 0 0 0 -2.4700 -1.2500 0.0000 S 0 0 0 0 0 0 -4.2800 -1.4200 0.0000 C 0 0 0 0 0 0 -5.1400 -0.8900 0.0000 C 0 0 0 0 0 0 -5.1200 0.1100 0.0000 C 0 0 0 0 0 0 -4.2400 0.5900 0.0000 C 0 0 0 0 0 0 -2.1100 1.3100 0.0000 C 0 0 0 0 0 0 -1.7800 2.2400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 20 2 0 1 23 1 0 2 3 1 0 2 6 1 0 3 4 2 0 3 19 1 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 2 0 9 10 1 0 9 14 1 0 10 11 1 0 10 18 2 0 11 12 1 0 11 17 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 20 21 1 0 20 28 1 0 21 22 2 0 21 27 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 28 29 3 0 M END > (2880) ST072651 > (2880) C21H20N4O3S > (2880) 408.48095703125 > (2880) > (2880) 36 > (2880) H > (2880) 11 > (2880) MyriaScreenII > (2880) http://myriascreen.com/ > (2880) c1(n2c(c(/C=C3\C(N(C(=O)NC3=O)C)=O)cc2C)C)c(c2CCCCc2s1)C#N > (2880) 2-{2,5-dimethyl-3-[(1-methyl-2,4,6-trioxo(1,3-dihydropyrimidin-5-ylidene))meth yl]pyrrolyl}-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile > (2880) 7 > (2880) 4 > (2880) 1 > (2880) -4.98883008956909 > (2880) 3.88988137245178 > (2880) 3 > (2880) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 N 0 0 0 0 0 0 1.6800 -1.2200 0.0000 C 0 0 0 0 0 0 1.6800 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 C 0 0 0 0 0 0 1.6800 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 2.6700 0.0000 C 0 0 0 0 0 0 0.8400 3.1600 0.0000 C 0 0 0 0 0 0 0.0000 2.6700 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 1.2200 0.0000 Cl 0 0 0 0 0 0 3.3700 -0.2400 0.0000 N 0 0 0 0 0 0 3.3700 -1.2200 0.0000 C 0 0 0 0 0 0 2.5300 -1.7000 0.0000 N 0 0 0 0 0 0 -0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 -1.2200 0.0000 C 0 0 0 0 0 0 -2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 -2.6700 0.0000 C 0 0 0 0 0 0 -1.6800 -3.1600 0.0000 C 0 0 0 0 0 0 -0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 -3.3700 -3.1600 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 2 0 15 16 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (2881) R564176 > (2881) C17H12ClFN4 > (2881) 326.760345458984 > (2881) > (2881) 37 > (2881) A > (2881) 2 > (2881) MyriaScreenII > (2881) http://myriascreen.com/ > (2881) C1=C(Nc2n(C1c1ccccc1Cl)ncn2)c1ccc(cc1)F > (2881) 7-(2-chlorophenyl)-5-(4-fluorophenyl)-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyri midine > (2881) 4 > (2881) 4 > (2881) 1 > (2881) -4.70970487594604 > (2881) 4.49877119064331 > (2881) 0 > (2881) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.2500 0.0000 N 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.7500 0.0000 O 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.7500 0.0000 C 0 0 0 0 0 0 4.3300 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 3.4600 -2.2500 0.0000 C 0 0 0 0 0 0 5.2000 -1.2500 0.0000 Cl 0 0 0 0 0 0 5.2000 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 O 0 0 0 0 0 0 -1.7300 0.7500 0.0000 N 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 O 0 0 0 0 0 0 -3.4600 0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 2.2500 0.0000 C 0 0 0 0 0 0 -5.2000 1.7500 0.0000 C 0 0 0 0 0 0 -5.2000 0.7500 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 O 0 0 0 0 0 0 -5.2000 -1.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 2 0 M END > (2882) R565008 > (2882) C18H23ClN2O5 > (2882) 382.843811035156 > (2882) > (2882) 37 > (2882) B > (2882) 2 > (2882) MyriaScreenII > (2882) http://myriascreen.com/ > (2882) N(C(COc1cc(c(c(c1)C)Cl)C)=O)NC(=O)C1CCCCC1C(O)=O > (2882) 2-{N-[2-(4-chloro-3,5-dimethylphenoxy)acetylamino]carbamoyl}cyclohexanecarboxy lic acid > (2882) 7 > (2882) 4 > (2882) 6 > (2882) -3.97739744186401 > (2882) 2.27165794372559 > (2882) 5 > (2882) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.8400 -2.1900 0.0000 N 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 C 0 0 0 0 0 0 1.6800 1.2200 0.0000 C 0 0 0 0 0 0 1.6800 2.1900 0.0000 C 0 0 0 0 0 0 0.8400 2.6700 0.0000 C 0 0 0 0 0 0 0.0000 2.1900 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.8400 3.6500 0.0000 C 0 0 0 0 0 0 3.3700 -0.7300 0.0000 N 0 0 0 0 0 0 3.3700 -1.7000 0.0000 C 0 0 0 0 0 0 2.5300 -2.1900 0.0000 N 0 0 0 0 0 0 -0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 -1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 -2.1900 0.0000 C 0 0 0 0 0 0 -2.5300 -3.1600 0.0000 C 0 0 0 0 0 0 -1.6800 -3.6500 0.0000 C 0 0 0 0 0 0 -0.8400 -3.1600 0.0000 C 0 0 0 0 0 0 -3.3700 -3.6500 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 15 16 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (2883) R568708 > (2883) C18H17FN4 > (2883) 308.358337402344 > (2883) > (2883) 37 > (2883) C > (2883) 2 > (2883) MyriaScreenII > (2883) http://myriascreen.com/ > (2883) C1C(Nc2n(C1c1ccc(cc1)C)ncn2)c1ccc(cc1)F > (2883) 5-(4-fluorophenyl)-7-(4-methylphenyl)-4H,5H,6H,7H-1,2,4-triazolo[1,5-a]1,3-dia zaperhydroine > (2883) 4 > (2883) 4 > (2883) 0 > (2883) -4.76478147506714 > (2883) 4.64957141876221 > (2883) 0 > (2883) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 -2.1900 0.0000 N 0 0 0 0 0 0 0.4200 -1.7000 0.0000 C 0 0 0 0 0 0 0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.7300 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 0.4200 2.1900 0.0000 C 0 0 0 0 0 0 -0.4200 2.6800 0.0000 C 0 0 0 0 0 0 -1.2600 2.1900 0.0000 C 0 0 0 0 0 0 -1.2600 1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 3.6500 0.0000 F 0 0 0 0 0 0 2.1100 -0.7300 0.0000 N 0 0 0 0 0 0 2.1100 -1.7000 0.0000 C 0 0 0 0 0 0 1.2600 -2.1900 0.0000 N 0 0 0 0 0 0 2.9500 -2.1900 0.0000 S 0 0 0 0 0 0 3.7900 -1.7000 0.0000 C 0 0 0 0 0 0 -2.1100 -2.1900 0.0000 C 0 0 0 0 0 0 -2.9500 -1.7000 0.0000 C 0 0 0 0 0 0 -3.7900 -2.1900 0.0000 C 0 0 0 0 0 0 -3.7900 -3.1600 0.0000 C 0 0 0 0 0 0 -2.9500 -3.6500 0.0000 C 0 0 0 0 0 0 -2.1100 -3.1600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (2884) R568732 > (2884) C18H15FN4S > (2884) 338.408477783203 > (2884) > (2884) 37 > (2884) D > (2884) 2 > (2884) MyriaScreenII > (2884) http://myriascreen.com/ > (2884) C1=C(Nc2n(C1c1ccc(cc1)F)nc(n2)SC)c1ccccc1 > (2884) 7-(4-fluorophenyl)-2-methylthio-5-phenyl-4,7,8-trihydro-1,2,4-triazolo[1,5-a]p yrimidine > (2884) 4 > (2884) 4 > (2884) 1 > (2884) -4.81735229492188 > (2884) 4.453528881073 > (2884) 0 > (2884) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -1.2700 -0.7300 0.0000 C 0 0 0 0 0 0 -1.2700 -1.7100 0.0000 C 0 0 0 0 0 0 -0.4200 -2.1900 0.0000 N 0 0 0 0 0 0 0.4200 -1.7100 0.0000 C 0 0 0 0 0 0 0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.7300 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 0.4200 2.1900 0.0000 C 0 0 0 0 0 0 -0.4200 2.6800 0.0000 C 0 0 0 0 0 0 -1.2700 2.1900 0.0000 C 0 0 0 0 0 0 -1.2700 1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 3.6500 0.0000 Cl 0 0 0 0 0 0 1.2700 2.6800 0.0000 Cl 0 0 0 0 0 0 2.1100 -0.7300 0.0000 N 0 0 0 0 0 0 2.1100 -1.7100 0.0000 C 0 0 0 0 0 0 1.2700 -2.1900 0.0000 N 0 0 0 0 0 0 2.9500 -2.1900 0.0000 S 0 0 0 0 0 0 3.8000 -1.7100 0.0000 C 0 0 0 0 0 0 -2.1100 -2.1900 0.0000 C 0 0 0 0 0 0 -2.9500 -1.7100 0.0000 C 0 0 0 0 0 0 -3.8000 -2.1900 0.0000 C 0 0 0 0 0 0 -3.8000 -3.1700 0.0000 C 0 0 0 0 0 0 -2.9500 -3.6500 0.0000 C 0 0 0 0 0 0 -2.1100 -3.1700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 17 2 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 13 1 0 11 12 2 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (2885) R568759 > (2885) C18H14Cl2N4S > (2885) 389.307525634766 > (2885) > (2885) 37 > (2885) E > (2885) 2 > (2885) MyriaScreenII > (2885) http://myriascreen.com/ > (2885) C1=C(Nc2n(C1c1cc(c(cc1)Cl)Cl)nc(n2)SC)c1ccccc1 > (2885) 7-(3,4-dichlorophenyl)-2-methylthio-5-phenyl-4,7,8-trihydro-1,2,4-triazolo[1,5 -a]pyrimidine > (2885) 4 > (2885) 4 > (2885) 2 > (2885) -5.28509902954102 > (2885) 5.52638959884644 > (2885) 0 > (2885) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -1.9500 0.0000 C 0 0 0 0 0 0 0.8400 -2.4400 0.0000 N 0 0 0 0 0 0 1.6900 -1.9500 0.0000 C 0 0 0 0 0 0 1.6900 -0.9700 0.0000 N 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 C 0 0 0 0 0 0 1.6900 0.9700 0.0000 C 0 0 0 0 0 0 1.6900 1.9500 0.0000 C 0 0 0 0 0 0 0.8400 2.4400 0.0000 C 0 0 0 0 0 0 0.0000 1.9500 0.0000 C 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 3.4100 0.0000 N 0 0 0 0 0 0 1.6900 3.9000 0.0000 C 0 0 0 0 0 0 0.0000 3.9000 0.0000 C 0 0 0 0 0 0 3.3800 -0.9700 0.0000 N 0 0 0 0 0 0 3.3800 -1.9500 0.0000 C 0 0 0 0 0 0 2.5300 -2.4400 0.0000 N 0 0 0 0 0 0 -0.8400 -2.4400 0.0000 C 0 0 0 0 0 0 -1.6900 -1.9500 0.0000 C 0 0 0 0 0 0 -2.5300 -2.4400 0.0000 C 0 0 0 0 0 0 -2.5300 -3.4100 0.0000 C 0 0 0 0 0 0 -1.6900 -3.9000 0.0000 C 0 0 0 0 0 0 -0.8400 -3.4100 0.0000 C 0 0 0 0 0 0 -3.3800 -3.9000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 19 1 0 3 4 1 0 4 5 1 0 4 18 2 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 13 15 1 0 16 17 2 0 17 18 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 M END > (2886) R568791 > (2886) C19H16ClN5 > (2886) 349.822448730469 > (2886) > (2886) 37 > (2886) F > (2886) 2 > (2886) MyriaScreenII > (2886) http://myriascreen.com/ > (2886) c1c(nc2n(c1c1ccc(cc1)N(C)C)ncn2)c1ccc(cc1)Cl > (2886) {4-[7-(4-chlorophenyl)(4-hydro-1,2,4-triazolo[1,5-a]pyrimidin-5-yl)]phenyl}dim ethylamine > (2886) 5 > (2886) 4 > (2886) 0 > (2886) -5.16525936126709 > (2886) 4.94438505172729 > (2886) 0 > (2886) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 0.8500 -0.2400 0.0000 C 0 0 0 0 0 0 0.8500 -1.2200 0.0000 C 0 0 0 0 0 0 1.7000 -1.7100 0.0000 N 0 0 0 0 0 0 2.5400 -1.2200 0.0000 C 0 0 0 0 0 0 2.5400 -0.2400 0.0000 N 0 0 0 0 0 0 1.7000 0.2400 0.0000 C 0 0 0 0 0 0 1.7000 1.2200 0.0000 C 0 0 0 0 0 0 2.5400 1.7100 0.0000 C 0 0 0 0 0 0 2.5400 2.6900 0.0000 C 0 0 0 0 0 0 1.7000 3.1800 0.0000 C 0 0 0 0 0 0 0.8500 2.6900 0.0000 C 0 0 0 0 0 0 0.8500 1.7100 0.0000 C 0 0 0 0 0 0 1.7000 4.1600 0.0000 N 0 0 0 0 0 0 0.8500 4.6500 0.0000 C 0 0 0 0 0 0 2.5400 4.6500 0.0000 C 0 0 0 0 0 0 4.2400 -0.2400 0.0000 N 0 0 0 0 0 0 4.2400 -1.2200 0.0000 C 0 0 0 0 0 0 3.3900 -1.7100 0.0000 N 0 0 0 0 0 0 0.0000 -1.7100 0.0000 C 0 0 0 0 0 0 -0.8500 -1.2200 0.0000 C 0 0 0 0 0 0 -1.7000 -1.7100 0.0000 C 0 0 0 0 0 0 -1.7000 -2.6900 0.0000 C 0 0 0 0 0 0 -0.8500 -3.1800 0.0000 C 0 0 0 0 0 0 0.0000 -2.6900 0.0000 C 0 0 0 0 0 0 -2.5400 -3.1800 0.0000 C 0 0 0 0 0 0 -3.3900 -2.6900 0.0000 C 0 0 0 0 0 0 -4.2400 -3.1800 0.0000 C 0 0 0 0 0 0 -4.2400 -4.1600 0.0000 C 0 0 0 0 0 0 -3.3900 -4.6500 0.0000 C 0 0 0 0 0 0 -2.5400 -4.1600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 1 0 4 18 2 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 13 15 1 0 16 17 2 0 17 18 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (2887) R568899 > (2887) C25H23N5 > (2887) 393.491333007813 > (2887) > (2887) 37 > (2887) G > (2887) 2 > (2887) MyriaScreenII > (2887) http://myriascreen.com/ > (2887) C1=C(Nc2n(C1c1ccc(cc1)N(C)C)ncn2)c1ccc(cc1)c1ccccc1 > (2887) dimethyl{4-[5-(4-phenylphenyl)(4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidin-7 -yl)]phenyl}amine > (2887) 5 > (2887) 3 > (2887) 0 > (2887) -5.84328889846802 > (2887) 6.35765361785889 > (2887) 0 > (2887) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 0.4200 -1.9500 0.0000 C 0 0 0 0 0 0 1.2700 -2.4400 0.0000 N 0 0 0 0 0 0 2.1100 -1.9500 0.0000 C 0 0 0 0 0 0 2.1100 -0.9800 0.0000 N 0 0 0 0 0 0 1.2700 -0.4900 0.0000 C 0 0 0 0 0 0 1.2700 0.4900 0.0000 C 0 0 0 0 0 0 2.1100 0.9800 0.0000 C 0 0 0 0 0 0 2.1100 1.9500 0.0000 C 0 0 0 0 0 0 1.2700 2.4400 0.0000 C 0 0 0 0 0 0 0.4200 1.9500 0.0000 C 0 0 0 0 0 0 0.4200 0.9800 0.0000 C 0 0 0 0 0 0 -0.4200 2.4400 0.0000 O 0 0 0 0 0 0 -1.2700 1.9500 0.0000 C 0 0 0 0 0 0 1.2700 3.4200 0.0000 O 0 0 0 0 0 0 0.4200 3.9000 0.0000 C 0 0 0 0 0 0 3.8000 -0.9800 0.0000 N 0 0 0 0 0 0 3.8000 -1.9500 0.0000 C 0 0 0 0 0 0 2.9600 -2.4400 0.0000 N 0 0 0 0 0 0 -0.4200 -2.4400 0.0000 C 0 0 0 0 0 0 -1.2700 -1.9500 0.0000 C 0 0 0 0 0 0 -2.1100 -2.4400 0.0000 C 0 0 0 0 0 0 -2.1100 -3.4200 0.0000 C 0 0 0 0 0 0 -1.2700 -3.9000 0.0000 C 0 0 0 0 0 0 -0.4200 -3.4200 0.0000 C 0 0 0 0 0 0 -2.9600 -3.9000 0.0000 O 0 0 0 0 0 0 -3.8000 -3.4200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 16 1 0 17 18 2 0 18 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 26 27 1 0 M END > (2888) R569003 > (2888) C20H20N4O3 > (2888) 364.403961181641 > (2888) > (2888) 37 > (2888) H > (2888) 2 > (2888) MyriaScreenII > (2888) http://myriascreen.com/ > (2888) C1=C(Nc2n(C1c1ccc(c(c1)OC)OC)ncn2)c1ccc(cc1)OC > (2888) 1-[7-(3,4-dimethoxyphenyl)(4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidin-5-yl) ]-4-methoxybenzene > (2888) 7 > (2888) 4 > (2888) 3 > (2888) -4.62065982818604 > (2888) 3.39132380485535 > (2888) 3 > (2888) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 -1.7100 0.0000 C 0 0 0 0 0 0 0.0000 -2.1900 0.0000 N 0 0 0 0 0 0 0.8400 -1.7100 0.0000 C 0 0 0 0 0 0 0.8400 -0.7300 0.0000 N 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.7300 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 C 0 0 0 0 0 0 0.8400 2.1900 0.0000 C 0 0 0 0 0 0 0.0000 2.6800 0.0000 C 0 0 0 0 0 0 -0.8400 2.1900 0.0000 C 0 0 0 0 0 0 -0.8400 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 3.6500 0.0000 Br 0 0 0 0 0 0 2.5300 -0.7300 0.0000 N 0 0 0 0 0 0 2.5300 -1.7100 0.0000 C 0 0 0 0 0 0 1.6900 -2.1900 0.0000 N 0 0 0 0 0 0 3.3800 -2.1900 0.0000 S 0 0 0 0 0 0 4.2200 -1.7100 0.0000 C 0 0 0 0 0 0 -1.6900 -2.1900 0.0000 C 0 0 0 0 0 0 -2.5300 -1.7100 0.0000 C 0 0 0 0 0 0 -3.3800 -2.1900 0.0000 C 0 0 0 0 0 0 -3.3800 -3.1700 0.0000 C 0 0 0 0 0 0 -2.5300 -3.6500 0.0000 C 0 0 0 0 0 0 -1.6900 -3.1700 0.0000 C 0 0 0 0 0 0 -4.2200 -3.6500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 M END > (2889) R569011 > (2889) C18H14BrClN4S > (2889) 433.758819580078 > (2889) > (2889) 37 > (2889) A > (2889) 3 > (2889) MyriaScreenII > (2889) http://myriascreen.com/ > (2889) C1=C(Nc2n(C1c1ccc(cc1)Br)nc(n2)SC)c1ccc(cc1)Cl > (2889) 7-(4-bromophenyl)-5-(4-chlorophenyl)-2-methylthio-4,7,8-trihydro-1,2,4-triazol o[1,5-a]pyrimidine > (2889) 4 > (2889) 4 > (2889) 1 > (2889) -5.34233522415161 > (2889) 5.6122260093689 > (2889) 0 > (2889) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 Cl 0 0 0 0 0 0 0.0000 -1.0000 0.0000 S 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 Cl 0 0 0 0 0 0 3.4600 -1.0000 0.0000 N 0 0 0 0 0 0 4.3300 -0.5000 0.0000 O 0 0 0 0 0 0 3.4600 -2.0000 0.0000 O 0 0 0 0 0 0 1.7300 -2.0000 0.0000 O 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 O 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 N 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 O 0 0 0 0 0 0 -3.4600 -2.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 21 1 0 3 4 2 0 3 20 1 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 19 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 15 1 0 16 17 1 0 16 18 2 0 21 22 2 0 21 23 1 0 M CHG 4 16 1 17 -1 21 1 23 -1 M END > (2890) R579785 > (2890) C12H6Cl2N2O6S > (2890) 377.160919189453 > (2890) > (2890) 37 > (2890) B > (2890) 3 > (2890) MyriaScreenII > (2890) http://myriascreen.com/ > (2890) c1c(c(c(cc1Cl)Sc1c(c(cc(c1)Cl)[N+]([O-])=O)O)O)[N+](=O)[O-] > (2890) 4-chloro-6-(5-chloro-2-hydroxy-3-nitrophenylthio)-2-nitrophenol > (2890) 8 > (2890) 4 > (2890) 4 > (2890) -4.27382659912109 > (2890) 4.12974977493286 > (2890) 6 > (2890) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -5.2000 1.0000 0.0000 C 0 0 0 0 0 0 -5.2000 0.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 S 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 4.3300 1.5000 0.0000 O 0 0 0 0 0 0 5.2000 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 22 2 0 11 23 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 M END > (2891) R580996 > (2891) C18H17NO3S > (2891) 327.403930664063 > (2891) > (2891) 37 > (2891) C > (2891) 3 > (2891) MyriaScreenII > (2891) http://myriascreen.com/ > (2891) c1ccc2c(c1)ccc(c2)S(NCc1ccc(cc1)OC)(=O)=O > (2891) [(4-methoxyphenyl)methyl](2-naphthylsulfonyl)amine > (2891) 4 > (2891) 4 > (2891) 2 > (2891) -4.90201616287231 > (2891) 4.66911649703979 > (2891) 3 > (2891) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 0.4300 0.2500 0.0000 S 0 0 0 0 0 0 0.4300 1.2500 0.0000 O 0 0 0 0 0 0 0.4300 -0.7500 0.0000 O 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 4.7600 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 N 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 1.7500 0.0000 C 0 0 0 0 0 0 -4.7600 1.2500 0.0000 N 0 0 0 0 0 0 -4.7600 0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 16 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (2892) R581224 > (2892) C16H21N3O2S > (2892) 319.427764892578 > (2892) > (2892) 37 > (2892) D > (2892) 3 > (2892) MyriaScreenII > (2892) http://myriascreen.com/ > (2892) C(CNS(=O)(=O)c1ccc2c(c1)cccc2)N1CCNCC1 > (2892) (2-naphthylsulfonyl)(2-piperazinylethyl)amine > (2892) 5 > (2892) 4 > (2892) 3 > (2892) -3.9883279800415 > (2892) 1.84576725959778 > (2892) 2 > (2892) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.1000 0.0000 0.0000 C 0 0 0 0 0 0 -1.2600 0.4800 0.0000 N 0 0 0 0 0 0 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 S 0 0 0 0 0 0 0.4200 1.4500 0.0000 O 0 0 0 0 0 0 0.4200 -0.4800 0.0000 O 0 0 0 0 0 0 1.2600 0.0000 0.0000 C 0 0 0 0 0 0 1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 2.1000 -1.4500 0.0000 C 0 0 0 0 0 0 2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 2.9400 0.0000 0.0000 C 0 0 0 0 0 0 2.1000 0.4800 0.0000 C 0 0 0 0 0 0 3.7800 0.4800 0.0000 C 0 0 0 0 0 0 4.6200 0.0000 0.0000 C 0 0 0 0 0 0 4.6200 -0.9700 0.0000 C 0 0 0 0 0 0 3.7800 -1.4500 0.0000 C 0 0 0 0 0 0 -2.9400 0.4800 0.0000 C 0 0 0 0 0 0 -2.9400 1.4500 0.0000 C 0 0 0 0 0 0 -4.6200 1.4500 0.0000 C 0 0 0 0 0 0 -4.6200 0.4800 0.0000 C 0 0 0 0 0 0 -3.7800 0.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 16 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (2893) R581232 > (2893) C16H15NO3S > (2893) 301.366027832031 > (2893) > (2893) 37 > (2893) E > (2893) 3 > (2893) MyriaScreenII > (2893) http://myriascreen.com/ > (2893) C(NCS(=O)(=O)c1ccc2c(c1)cccc2)c1ccco1 > (2893) 2-({[(2-furylmethyl)amino]methyl}sulfonyl)naphthalene > (2893) 4 > (2893) 4 > (2893) 5 > (2893) -4.15452146530151 > (2893) 2.71297073364258 > (2893) 3 > (2893) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -4.3300 1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 S 0 0 0 0 0 0 0.8700 0.2500 0.0000 N 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -1.7500 0.0000 F 0 0 0 0 0 0 0.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0.0000 0.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 20 2 0 11 21 2 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 M END > (2894) R581607 > (2894) C16H12FNO2S > (2894) 301.341217041016 > (2894) > (2894) 37 > (2894) F > (2894) 3 > (2894) MyriaScreenII > (2894) http://myriascreen.com/ > (2894) c1ccc2c(c1)ccc(c2)S(Nc1ccc(cc1)F)(=O)=O > (2894) (4-fluorophenyl)(2-naphthylsulfonyl)amine > (2894) 3 > (2894) 4 > (2894) 1 > (2894) -4.66004848480225 > (2894) 4.49974012374878 > (2894) 2 > (2894) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.2300 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -0.2400 0.0000 S 0 0 0 0 0 0 1.2300 0.2400 0.0000 C 0 0 0 0 0 0 1.2300 1.1800 0.0000 N 0 0 0 0 0 0 -0.4100 1.1800 0.0000 C 0 0 0 0 0 0 -1.2300 1.6500 0.0000 O 0 0 0 0 0 0 2.0500 1.6500 0.0000 C 0 0 0 0 0 0 2.8600 1.1800 0.0000 C 0 0 0 0 0 0 3.6800 1.6500 0.0000 C 0 0 0 0 0 0 4.5000 1.1800 0.0000 O 0 0 0 0 0 0 3.6800 2.6000 0.0000 O 0 0 0 0 0 0 2.0500 -0.2400 0.0000 S 0 0 0 0 0 0 -2.8600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.8600 -1.1800 0.0000 C 0 0 0 0 0 0 -2.0500 -1.6500 0.0000 N 0 0 0 0 0 0 -1.2300 -1.1800 0.0000 C 0 0 0 0 0 0 -0.4100 -1.6500 0.0000 O 0 0 0 0 0 0 -2.0500 -2.6000 0.0000 C 0 0 0 0 0 0 -3.6800 -1.6500 0.0000 C 0 0 0 0 0 0 -4.5000 -1.1800 0.0000 C 0 0 0 0 0 0 -4.5000 -0.2400 0.0000 C 0 0 0 0 0 0 -3.6800 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 14 1 0 1 17 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 14 15 2 0 14 23 1 0 15 16 1 0 15 20 1 0 16 17 1 0 16 19 1 0 17 18 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (2895) R582239 > (2895) C15H12N2O4S2 > (2895) 348.403350830078 > (2895) > (2895) 37 > (2895) G > (2895) 3 > (2895) MyriaScreenII > (2895) http://myriascreen.com/ > (2895) C1(=C2/SC(N(C2=O)CCC(O)=O)=S)/C(N(c2c1cccc2)C)=O > (2895) 3-[5-(1-methyl-2-oxobenzo[d]azolin-3-ylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3 -yl]propanoic acid > (2895) 6 > (2895) 4 > (2895) 4 > (2895) -3.79621052742004 > (2895) 1.3494610786438 > (2895) 4 > (2895) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -2.2500 0.0000 C 0 0 0 0 0 0 3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.7500 0.0000 Cl 0 0 0 0 0 0 1.3000 -2.2500 0.0000 Cl 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 N 0 0 0 0 0 0 -3.9000 0.7500 0.0000 O 0 0 0 0 0 0 -3.0300 2.2500 0.0000 O 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.2500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 11 1 0 1 20 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 10 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 2 0 17 19 1 0 20 21 3 0 M CHG 2 17 1 19 -1 M END > (2896) R582689 > (2896) C15H8Cl2N2O2 > (2896) 319.146209716797 > (2896) > (2896) 37 > (2896) H > (2896) 3 > (2896) MyriaScreenII > (2896) http://myriascreen.com/ > (2896) C(=C\c1c(cccc1Cl)Cl)(/c1ccc(cc1)[N+](=O)[O-])C#N > (2896) (2Z)-3-(2,6-dichlorophenyl)-2-(4-nitrophenyl)prop-2-enenitrile > (2896) 4 > (2896) 4 > (2896) 0 > (2896) -4.82170438766479 > (2896) 5.15158224105835 > (2896) 2 > (2896) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 2.1600 -1.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 2.1600 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 -1.5000 0.0000 N 0 0 0 0 0 0 4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 4.7600 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 -2.5000 0.0000 C 0 0 0 0 0 0 3.0300 -3.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -3.9000 2.0000 0.0000 N 0 0 0 0 0 0 -4.7600 1.5000 0.0000 O 0 0 0 0 0 0 -3.9000 3.0000 0.0000 O 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 14 1 0 1 23 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 2 0 20 22 1 0 23 24 3 0 M CHG 2 20 1 22 -1 M END > (2897) R582964 > (2897) C19H19N3O2 > (2897) 321.378875732422 > (2897) > (2897) 37 > (2897) A > (2897) 4 > (2897) MyriaScreenII > (2897) http://myriascreen.com/ > (2897) C(=C\c1ccc(cc1)N(CC)CC)(/c1ccc(cc1)[N+](=O)[O-])C#N > (2897) (2Z)-3-[4-(diethylamino)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile > (2897) 5 > (2897) 4 > (2897) 2 > (2897) -5.14594554901123 > (2897) 5.40128374099731 > (2897) 2 > (2897) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 O 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 1.2500 0.0000 O 0 0 0 0 0 0 2.1700 -1.7500 0.0000 N 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 10 2 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (2898) R582972 > (2898) C14H10N2O2 > (2898) 238.245681762695 > (2898) > (2898) 37 > (2898) B > (2898) 4 > (2898) MyriaScreenII > (2898) http://myriascreen.com/ > (2898) c12c(oc(c(c1)C(N)=O)=N)ccc1c2cccc1 > (2898) 3-iminobenzo[f]chromene-2-carboxamide > (2898) 4 > (2898) 4 > (2898) 1 > (2898) -3.35596823692322 > (2898) 1.68768405914307 > (2898) 2 > (2898) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 O 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 Cl 0 0 0 0 0 0 2.1700 0.5000 0.0000 Cl 0 0 0 0 0 0 2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 2.1600 -2.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 N 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 N 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 O 0 0 0 0 0 0 -3.0300 -2.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 3 0 18 19 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 M END > (2899) R583073 > (2899) C14H8Cl2N4O3 > (2899) 351.148071289063 > (2899) > (2899) 37 > (2899) C > (2899) 4 > (2899) MyriaScreenII > (2899) http://myriascreen.com/ > (2899) c12c(OC(=C(C1c1c(cccc1Cl)Cl)C#N)N)[nH]c([nH]c2=O)=O > (2899) 7-amino-5-(2,6-dichlorophenyl)-2,4-dioxo-1,3-dihydro-5H-pyrano[2,3-d]pyrimidin e-6-carbonitrile > (2899) 7 > (2899) 4 > (2899) 0 > (2899) -3.44964194297791 > (2899) 1.0764616727829 > (2899) 3 > (2899) 4 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 -1.9400 0.0000 C 0 0 0 0 0 0 0.4200 -2.4200 0.0000 O 0 0 0 0 0 0 1.2600 -1.9400 0.0000 C 0 0 0 0 0 0 1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 1.2600 1.9400 0.0000 C 0 0 0 0 0 0 0.4200 2.4200 0.0000 C 0 0 0 0 0 0 -0.4200 1.9400 0.0000 C 0 0 0 0 0 0 -0.4200 0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 0.4800 0.0000 Cl 0 0 0 0 0 0 2.1000 1.4500 0.0000 Cl 0 0 0 0 0 0 2.1000 -0.4800 0.0000 C 0 0 0 0 0 0 2.9400 -0.9700 0.0000 N 0 0 0 0 0 0 2.1000 -2.4200 0.0000 N 0 0 0 0 0 0 -1.2600 -2.4200 0.0000 N 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 N 0 0 0 0 0 0 -2.1000 -0.9700 0.0000 C 0 0 0 0 0 0 -2.9400 -0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 3 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (2900) R583472 > (2900) C14H10Cl2N4O > (2900) 321.165161132813 > (2900) > (2900) 37 > (2900) D > (2900) 4 > (2900) MyriaScreenII > (2900) http://myriascreen.com/ > (2900) c12c(OC(=C(C1c1c(cccc1Cl)Cl)C#N)N)[nH]nc2C > (2900) 6-amino-4-(2,6-dichlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitril e > (2900) 5 > (2900) 4 > (2900) 0 > (2900) -3.94368648529053 > (2900) 2.95548224449158 > (2900) 1 > (2900) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -4.2300 1.9500 0.0000 C 0 0 0 0 0 0 -4.2300 0.9800 0.0000 C 0 0 0 0 0 0 -3.3800 0.4900 0.0000 S 0 0 0 0 0 0 -2.5400 0.9800 0.0000 N 0 0 0 0 0 0 -2.5400 1.9500 0.0000 C 0 0 0 0 0 0 -1.6900 2.4400 0.0000 O 0 0 0 0 0 0 -1.6900 0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 0.9800 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 0.8500 0.9800 0.0000 C 0 0 0 0 0 0 1.6900 0.4900 0.0000 N 0 0 0 0 0 0 1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 2.5400 -0.9800 0.0000 C 0 0 0 0 0 0 3.3800 -0.4900 0.0000 N 0 0 0 0 0 0 3.3800 0.4900 0.0000 C 0 0 0 0 0 0 2.5400 0.9800 0.0000 C 0 0 0 0 0 0 4.2300 -0.9800 0.0000 C 0 0 0 0 0 0 4.2300 -1.9500 0.0000 N 0 0 0 0 0 0 5.0800 -2.4400 0.0000 C 0 0 0 0 0 0 5.9200 -1.9500 0.0000 C 0 0 0 0 0 0 5.9200 -0.9800 0.0000 C 0 0 0 0 0 0 5.0800 -0.4900 0.0000 N 0 0 0 0 0 0 -3.3800 -0.4900 0.0000 O 0 0 0 0 0 0 -4.2300 0.0000 0.0000 O 0 0 0 0 0 0 -5.0800 0.4900 0.0000 C 0 0 0 0 0 0 -5.9200 0.9800 0.0000 C 0 0 0 0 0 0 -5.9200 1.9500 0.0000 C 0 0 0 0 0 0 -5.0800 2.4400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 23 2 0 3 24 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 3 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (2901) R583790 > (2901) C19H19N5O3S > (2901) 397.457763671875 > (2901) > (2901) 37 > (2901) E > (2901) 4 > (2901) MyriaScreenII > (2901) http://myriascreen.com/ > (2901) c12c(S(N(C2=O)CC#CCN2CCN(CC2)c2ncccn2)(=O)=O)cccc1 > (2901) 2-[4-(4-pyrimidin-2-ylpiperazinyl)but-2-ynyl]-2-hydrobenzo[d]isothiazole-1,1,3 -trione > (2901) 8 > (2901) 4 > (2901) 1 > (2901) -3.63403606414795 > (2901) -0.788874864578247 > (2901) 3 > (2901) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -2.9400 1.4600 0.0000 C 0 0 0 0 0 0 -2.9400 0.4900 0.0000 C 0 0 0 0 0 0 -2.1000 0.0000 0.0000 N 0 0 0 0 0 0 -1.2600 0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 1.4600 0.0000 C 0 0 0 0 0 0 -0.4200 1.9400 0.0000 C 0 0 0 0 0 0 0.4200 1.4600 0.0000 N 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 0 0 0 0 1.2600 0.0000 0.0000 C 0 0 0 0 0 0 2.1000 0.4900 0.0000 N 0 0 0 0 0 0 2.1000 1.4600 0.0000 C 0 0 0 0 0 0 1.2600 1.9400 0.0000 C 0 0 0 0 0 0 2.9400 0.0000 0.0000 C 0 0 0 0 0 0 2.9400 -0.9700 0.0000 N 0 0 0 0 0 0 3.7900 -1.4600 0.0000 C 0 0 0 0 0 0 4.6300 -0.9700 0.0000 C 0 0 0 0 0 0 4.6300 0.0000 0.0000 C 0 0 0 0 0 0 3.7900 0.4900 0.0000 N 0 0 0 0 0 0 -3.7900 0.0000 0.0000 C 0 0 0 0 0 0 -4.6300 0.4900 0.0000 C 0 0 0 0 0 0 -4.6300 1.4600 0.0000 C 0 0 0 0 0 0 -3.7900 1.9400 0.0000 C 0 0 0 0 0 0 -2.0500 -0.9700 0.0000 Cl 0 0 0 0 0 0 -2.0300 -1.9400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (2902) R583863 > (2902) C17H21Cl2N5 > (2902) 366.292846679688 > (2902) > (2902) 37 > (2902) F > (2902) 4 > (2902) MyriaScreenII > (2902) http://myriascreen.com/ > (2902) c12c([nH]cc2CN2CCN(CC2)c2ncccn2)cccc1.Cl.Cl > (2902) 2-[4-(indol-3-ylmethyl)piperazinyl]pyrimidine, chloride, chloride > (2902) 5 > (2902) 4 > (2902) 1 > (2902) -4.61295986175537 > (2902) 3.07593750953674 > (2902) 0 > (2902) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 N 0 0 0 0 0 0 1.7300 2.0000 0.0000 O 0 0 0 0 0 0 2.6000 0.5000 0.0000 O 0 0 0 0 0 0 1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 N 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 -2.6000 0.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 10 2 0 5 6 2 0 5 7 1 0 7 8 2 0 7 9 1 0 12 13 2 0 12 14 1 0 M CHG 4 7 1 9 -1 12 1 14 -1 M END > (2903) R584835 > (2903) C6H5N3O5 > (2903) 199.122924804688 > (2903) > (2903) 37 > (2903) G > (2903) 4 > (2903) MyriaScreenII > (2903) http://myriascreen.com/ > (2903) c1(cc([N+](=O)[O-])c(=O)n(C)c1)[N+](=O)[O-] > (2903) 1-methyl-3,5-dinitrohydropyridin-2-one > (2903) 8 > (2903) 4 > (2903) 0 > (2903) -2.67409467697144 > (2903) 3.86927165091038E-02 > (2903) 5 > (2903) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 N 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 N 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 2.2500 0.0000 O 0 0 0 0 0 0 0.0000 -0.7500 0.0000 S 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (2904) R584983 > (2904) C11H11N3OS > (2904) 233.293960571289 > (2904) > (2904) 37 > (2904) H > (2904) 4 > (2904) MyriaScreenII > (2904) http://myriascreen.com/ > (2904) c1c(nc(nc1O)SCc1ccccc1)N > (2904) 6-amino-2-(phenylmethylthio)pyrimidin-4-ol > (2904) 4 > (2904) 4 > (2904) 3 > (2904) -3.24124550819397 > (2904) 1.34803092479706 > (2904) 1 > (2904) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 2.0800 0.9600 0.0000 C 0 0 0 0 0 0 2.0800 0.0000 0.0000 C 0 0 0 0 0 0 2.9200 -0.4800 0.0000 S 0 0 0 0 0 0 3.7500 0.0000 0.0000 C 0 0 0 0 0 0 3.7500 0.9600 0.0000 N 0 0 0 0 0 0 4.5900 -0.4800 0.0000 S 0 0 0 0 0 0 1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 0.4200 0.9600 0.0000 C 0 0 0 0 0 0 1.2500 1.4400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 N 0 0 0 0 0 0 -1.2500 0.0000 0.0000 C 0 0 0 0 0 0 -1.2500 0.9600 0.0000 O 0 0 0 0 0 0 -2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9200 0.0000 0.0000 C 0 0 0 0 0 0 -3.7500 -0.4800 0.0000 C 0 0 0 0 0 0 -4.5900 0.0000 0.0000 O 0 0 0 0 0 0 -3.7500 -1.4400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 6 2 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 M END > (2905) R587095 > (2905) C11H10N2O3S2 > (2905) 282.344085693359 > (2905) > (2905) 37 > (2905) A > (2905) 5 > (2905) MyriaScreenII > (2905) http://myriascreen.com/ > (2905) c12c(sc([nH]2)=S)cc(cc1)NC(=O)CCC(O)=O > (2905) 3-[N-(2-thioxo-3-hydrobenzothiazol-6-yl)carbamoyl]propanoic acid > (2905) 5 > (2905) 4 > (2905) 4 > (2905) -3.15492844581604 > (2905) 0.990563273429871 > (2905) 3 > (2905) 3 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -1.6500 1.2700 0.0000 C 0 0 0 0 0 0 -1.6500 0.3200 0.0000 C 0 0 0 0 0 0 -0.8200 -0.1600 0.0000 S 0 0 0 0 0 0 0.0000 0.3200 0.0000 C 0 0 0 0 0 0 0.0000 1.2700 0.0000 N 0 0 0 0 0 0 0.8200 -0.1600 0.0000 S 0 0 0 0 0 0 1.6500 0.3200 0.0000 C 0 0 0 0 0 0 2.4700 -0.1600 0.0000 C 0 0 0 0 0 0 3.2900 0.3200 0.0000 O 0 0 0 0 0 0 -2.4700 -0.1600 0.0000 C 0 0 0 0 0 0 -3.2900 0.3200 0.0000 C 0 0 0 0 0 0 -3.2900 1.2700 0.0000 C 0 0 0 0 0 0 -2.4700 1.7400 0.0000 C 0 0 0 0 0 0 1.3200 -1.7400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 M END > (2906) R587206 > (2906) C9H11NO2S2 > (2906) 229.323883056641 > (2906) > (2906) 37 > (2906) B > (2906) 5 > (2906) MyriaScreenII > (2906) http://myriascreen.com/ > (2906) c12c(sc(n2)SCCO)cccc1.O > (2906) 2-benzothiazol-2-ylthioethan-1-ol, hydrate > (2906) 3 > (2906) 4 > (2906) 4 > (2906) -3.03115963935852 > (2906) 0.696659684181213 > (2906) 2 > (2906) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 1.2300 1.1800 0.0000 C 0 0 0 0 0 0 1.2300 0.2400 0.0000 C 0 0 0 0 0 0 2.0500 -0.2400 0.0000 S 0 0 0 0 0 0 2.8600 0.2400 0.0000 C 0 0 0 0 0 0 2.8600 1.1800 0.0000 N 0 0 0 0 0 0 3.6800 -0.2400 0.0000 S 0 0 0 0 0 0 4.5000 0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 1.1800 0.0000 C 0 0 0 0 0 0 0.4100 1.6500 0.0000 C 0 0 0 0 0 0 -1.2300 -0.2400 0.0000 N 0 0 0 0 0 0 -2.0500 0.2400 0.0000 C 0 0 0 0 0 0 -2.8600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.8600 -1.1800 0.0000 C 0 0 0 0 0 0 -1.2300 -1.1800 0.0000 C 0 0 0 0 0 0 -0.4100 -1.6500 0.0000 O 0 0 0 0 0 0 -3.6800 -1.6500 0.0000 C 0 0 0 0 0 0 -4.5000 -1.1800 0.0000 C 0 0 0 0 0 0 -4.5000 -0.2400 0.0000 C 0 0 0 0 0 0 -3.6800 0.2400 0.0000 C 0 0 0 0 0 0 -2.0500 1.1800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 16 1 0 13 14 1 0 13 22 2 0 14 15 2 0 14 21 1 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (2907) R587214 > (2907) C16H10N2O2S2 > (2907) 326.399688720703 > (2907) > (2907) 37 > (2907) C > (2907) 5 > (2907) MyriaScreenII > (2907) http://myriascreen.com/ > (2907) c12c(sc(n2)SC)cc(cc1)N1C(c2c(C1=O)cccc2)=O > (2907) 2-(2-methylthiobenzothiazol-6-yl)benzo[c]azoline-1,3-dione > (2907) 4 > (2907) 4 > (2907) 1 > (2907) -4.11078310012817 > (2907) 1.96909022331238 > (2907) 2 > (2907) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -2.5200 1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 S 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 1.7000 0.0000 N 0 0 0 0 0 0 0.0000 2.1800 0.0000 C 0 0 0 0 0 0 0.8400 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 2.1800 0.0000 S 0 0 0 0 0 0 2.5200 1.7000 0.0000 C 0 0 0 0 0 0 3.3600 2.1800 0.0000 C 0 0 0 0 0 0 4.2000 1.7000 0.0000 O 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 -0.7300 0.0000 O 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 1.6800 -0.7300 0.0000 O 0 0 0 0 0 0 2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 3.3600 -0.7300 0.0000 C 0 0 0 0 0 0 4.2000 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -2.1800 0.0000 O 0 0 0 0 0 0 -3.3600 0.2400 0.0000 C 0 0 0 0 0 0 -4.2000 0.7300 0.0000 C 0 0 0 0 0 0 -4.2000 1.7000 0.0000 C 0 0 0 0 0 0 -3.3600 2.1800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 1 0 16 17 1 0 17 18 3 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (2908) R587338 > (2908) C15H16N2O4S2 > (2908) 352.435119628906 > (2908) > (2908) 37 > (2908) D > (2908) 5 > (2908) MyriaScreenII > (2908) http://myriascreen.com/ > (2908) c12c(s\c(n2CCSCCO)=N/OC(OCC#C)=O)cccc1 > (2908) {3-[2-(2-hydroxyethylthio)ethyl]-3-hydrobenzothiazol-2-ylidene}azamethyl prop- 2-ynyloxyformate > (2908) 6 > (2908) 4 > (2908) 10 > (2908) -4.46680593490601 > (2908) 3.49446678161621 > (2908) 4 > (2908) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.7900 0.9700 0.0000 C 0 0 0 0 0 0 -0.7900 0.0600 0.0000 C 0 0 0 0 0 0 0.0000 -0.4000 0.0000 N 0 0 0 0 0 0 0.7900 0.0600 0.0000 C 0 0 0 0 0 0 0.7900 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 1.4300 0.0000 N 0 0 0 0 0 0 2.3800 0.9700 0.0000 N 0 0 0 0 0 0 2.3800 0.0600 0.0000 C 0 0 0 0 0 0 1.5900 -0.4000 0.0000 N 0 0 0 0 0 0 3.1700 -0.4000 0.0000 O 0 0 0 0 0 0 -1.5900 -0.4000 0.0000 N 0 0 0 0 0 0 -2.3800 0.0600 0.0000 C 0 0 0 0 0 0 -2.3800 0.9700 0.0000 N 0 0 0 0 0 0 -3.1700 -0.4000 0.0000 O 0 0 0 0 0 0 -0.0100 -1.4300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 11 12 1 0 12 13 1 0 12 14 2 0 M END > (2909) R590304 > (2909) C6H11ClN6O2 > (2909) 234.645278930664 > (2909) > (2909) 37 > (2909) E > (2909) 5 > (2909) MyriaScreenII > (2909) http://myriascreen.com/ > (2909) N1C2C(NC3C1NC(N3)=O)NC(N2)=O.Cl > (2909) 2,4,6,8,10,12-hexaazatricyclo[7.3.0.0<3,7>]dodecane-5,11-dione, chloride > (2909) 8 > (2909) 3 > (2909) 0 > (2909) -1.82087469100952 > (2909) -1.86921322345734 > (2909) 2 > (2909) 6 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -2.1600 0.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 0.4400 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0100 0.0000 N 0 0 0 0 0 0 2.1600 0.5100 0.0000 C 0 0 0 0 0 0 3.0300 0.0100 0.0000 C 0 0 0 0 0 0 3.9000 0.5100 0.0000 O 0 0 0 0 0 0 4.7600 0.0100 0.0000 C 0 0 0 0 0 0 3.0300 -0.9900 0.0000 O 0 0 0 0 0 0 0.4400 1.5000 0.0000 O 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 O 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 14 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 2 0 11 12 1 0 15 16 1 0 16 17 1 0 M END > (2910) R591203 > (2910) C12H15NO4 > (2910) 237.255447387695 > (2910) > (2910) 37 > (2910) F > (2910) 5 > (2910) MyriaScreenII > (2910) http://myriascreen.com/ > (2910) c1c(ccc(c1)C(NCC(OC)=O)=O)OCC > (2910) methyl 2-[(4-ethoxyphenyl)carbonylamino]acetate > (2910) 5 > (2910) 4 > (2910) 4 > (2910) -3.33608436584473 > (2910) 1.26904201507568 > (2910) 4 > (2910) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 O 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 O 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 N 0 0 0 0 0 0 4.3300 0.2500 0.0000 C 0 0 0 0 0 0 5.2000 -0.2500 0.0000 C 0 0 0 0 0 0 5.2000 -1.2500 0.0000 C 0 0 0 0 0 0 6.0600 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 O 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 1.2500 0.0000 C 0 0 0 0 0 0 -5.2000 1.7500 0.0000 C 0 0 0 0 0 0 -6.0600 1.2500 0.0000 C 0 0 0 0 0 0 -6.0600 0.2500 0.0000 C 0 0 0 0 0 0 -5.2000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.6100 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (2911) R592323 > (2911) C21H26ClNO3 > (2911) 375.895080566406 > (2911) > (2911) 37 > (2911) G > (2911) 5 > (2911) MyriaScreenII > (2911) http://myriascreen.com/ > (2911) c12c(OCC(C1=O)CNCCCC)ccc(c2)OCc1ccccc1.Cl > (2911) 3-[(butylamino)methyl]-6-(phenylmethoxy)chroman-4-one, chloride > (2911) 4 > (2911) 4 > (2911) 7 > (2911) -5.2437572479248 > (2911) 5.12491893768311 > (2911) 3 > (2911) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 O 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 N 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.7500 0.0000 C 0 0 0 0 0 0 4.7600 1.2500 0.0000 C 0 0 0 0 0 0 4.7600 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 0.7100 1.1000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (2912) R592900 > (2912) C18H23ClN2O > (2912) 318.84619140625 > (2912) > (2912) 37 > (2912) H > (2912) 5 > (2912) MyriaScreenII > (2912) http://myriascreen.com/ > (2912) c1ccc(cc1)OCCN1CCN(CC1)c1ccccc1.Cl > (2912) [2-(4-phenylpiperazinyl)ethoxy]benzene, chloride > (2912) 3 > (2912) 4 > (2912) 2 > (2912) -5.06251525878906 > (2912) 5.03750848770142 > (2912) 1 > (2912) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -5.6300 2.0000 0.0000 C 0 0 0 0 0 0 -5.6300 1.0000 0.0000 C 0 0 0 0 0 0 -4.7600 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 2.0000 0.0000 C 0 0 0 0 0 0 -4.7600 2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.0000 0.0000 O 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 4.7600 -2.0000 0.0000 N 0 0 0 0 0 0 3.9000 -2.5000 0.0000 C 0 0 0 0 0 0 3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 5.6300 -2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 24 1 0 22 23 1 0 M END > (2913) R593222 > (2913) C20H26N2O2 > (2913) 326.438720703125 > (2913) > (2913) 37 > (2913) A > (2913) 6 > (2913) MyriaScreenII > (2913) http://myriascreen.com/ > (2913) c1ccc(cc1)c1ccc(cc1)OCC(O)CN1CCN(CC1)C > (2913) 3-(4-methylpiperazinyl)-1-(4-phenylphenoxy)propan-2-ol > (2913) 4 > (2913) 4 > (2913) 4 > (2913) -4.47601842880249 > (2913) 2.97889256477356 > (2913) 2 > (2913) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 N 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 N 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 4.7600 1.7500 0.0000 O 0 0 0 0 0 0 -1.3000 1.2500 0.0000 O 0 0 0 0 0 0 -4.7600 -1.7500 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 18 2 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 1 0 16 17 1 0 M END > (2914) R593389 > (2914) C14H19FN2O2 > (2914) 266.315551757813 > (2914) > (2914) 37 > (2914) B > (2914) 6 > (2914) MyriaScreenII > (2914) http://myriascreen.com/ > (2914) c1c(ccc(c1)C(CN1CCN(CC1)CCO)=O)F > (2914) 1-(4-fluorophenyl)-2-[4-(2-hydroxyethyl)piperazinyl]ethan-1-one > (2914) 4 > (2914) 4 > (2914) 3 > (2914) -3.12522006034851 > (2914) -0.133732944726944 > (2914) 2 > (2914) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.9000 -0.2500 0.0000 N 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 N 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 0.4300 0.2500 0.0000 O 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 4.7600 1.7500 0.0000 Cl 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -4.7600 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 4 19 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 18 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (2915) R593737 > (2915) C15H16ClN3O > (2915) 289.764373779297 > (2915) > (2915) 37 > (2915) C > (2915) 6 > (2915) MyriaScreenII > (2915) http://myriascreen.com/ > (2915) n1c(nc(c(c1)/C(=N\OCc1ccc(cc1)Cl)C)C)C > (2915) (1E)-2-(2,4-dimethylpyrimidin-5-yl)-1-[(4-chlorophenyl)methoxy]-1-azaprop-1-en e > (2915) 4 > (2915) 4 > (2915) 3 > (2915) -4.38930320739746 > (2915) 3.57989239692688 > (2915) 1 > (2915) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 1.6900 0.0000 C 0 0 0 0 0 0 -0.8400 2.6600 0.0000 O 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 1.6800 -1.6900 0.0000 C 0 0 0 0 0 0 2.5100 -1.2100 0.0000 C 0 0 0 0 0 0 3.3500 -1.6900 0.0000 O 0 0 0 0 0 0 1.6800 -2.6600 0.0000 O 0 0 0 0 0 0 2.5100 1.6900 0.0000 C 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3500 0.2400 0.0000 C 0 0 0 0 0 0 -3.3500 1.2100 0.0000 C 0 0 0 0 0 0 -2.5100 1.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 2 0 8 16 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (2916) R593834 > (2916) C14H15N3O3 > (2916) 273.291534423828 > (2916) > (2916) 37 > (2916) D > (2916) 6 > (2916) MyriaScreenII > (2916) http://myriascreen.com/ > (2916) c12c(nc3c(c1O)c(nn3CC(CO)O)C)cccc2 > (2916) 3-(4-hydroxy-3-methylpyrazolo[5,4-b]quinolinyl)propane-1,2-diol > (2916) 6 > (2916) 4 > (2916) 6 > (2916) -3.42811131477356 > (2916) 1.26047098636627 > (2916) 3 > (2916) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 -1.4600 0.0000 C 0 0 0 0 0 0 -0.8400 -1.9500 0.0000 N 0 0 0 0 0 0 0.0000 -1.4600 0.0000 C 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.0000 0.0000 C 0 0 0 0 0 0 -0.8400 0.9700 0.0000 O 0 0 0 0 0 0 0.0000 1.4600 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 1.6900 1.4600 0.0000 N 0 0 0 0 0 0 1.6900 2.4300 0.0000 C 0 0 0 0 0 0 0.8400 2.9200 0.0000 N 0 0 0 0 0 0 0.0000 2.4300 0.0000 C 0 0 0 0 0 0 2.5300 2.9200 0.0000 S 0 0 0 0 0 0 3.3700 2.4300 0.0000 C 0 0 0 0 0 0 1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 1.6900 -1.4600 0.0000 N 0 0 0 0 0 0 0.8400 -1.9500 0.0000 N 0 0 0 0 0 0 0.8400 -2.9200 0.0000 C 0 0 0 0 0 0 2.5300 0.0000 0.0000 C 0 0 0 0 0 0 -2.5300 -1.9500 0.0000 C 0 0 0 0 0 0 -3.3700 -1.4600 0.0000 C 0 0 0 0 0 0 -3.3700 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 0.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 18 1 0 5 6 2 0 5 16 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (2917) R594172 > (2917) C17H15N5OS > (2917) 337.405212402344 > (2917) > (2917) 37 > (2917) E > (2917) 6 > (2917) MyriaScreenII > (2917) http://myriascreen.com/ > (2917) c12c(nc3c(c1Oc1cnc(nc1)SC)c(nn3C)C)cccc2 > (2917) 1,3-dimethyl-4-(2-methylthiopyrimidin-5-yloxy)pyrazolo[5,4-b]quinoline > (2917) 6 > (2917) 4 > (2917) 1 > (2917) -4.68486356735229 > (2917) 3.4455258846283 > (2917) 1 > (2917) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 O 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 O 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 1.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 8 1 0 6 7 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 17 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 M END > (2918) R594466 > (2918) C15H25NO3 > (2918) 267.368438720703 > (2918) > (2918) 37 > (2918) F > (2918) 6 > (2918) MyriaScreenII > (2918) http://myriascreen.com/ > (2918) c1(c(cc(c(c1C)C)OCC(CNC(C)C)O)C)O > (2918) 4-{2-hydroxy-3-[(methylethyl)amino]propoxy}-2,3,6-trimethylphenol > (2918) 4 > (2918) 4 > (2918) 8 > (2918) -3.87710189819336 > (2918) 2.71372532844543 > (2918) 3 > (2918) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.6600 -0.2400 0.0000 S 0 0 0 0 0 0 -2.4900 0.2400 0.0000 C 0 0 0 0 0 0 -2.4900 1.2000 0.0000 N 0 0 0 0 0 0 -0.8300 1.2000 0.0000 C 0 0 0 0 0 0 -0.3300 1.4900 0.0000 O 0 0 0 0 0 0 -0.8300 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8300 0.2400 0.0000 N 0 0 0 0 0 0 1.6600 -0.2400 0.0000 C 0 0 0 0 0 0 2.4900 0.2400 0.0000 C 0 0 0 0 0 0 3.3200 -0.2500 0.0000 C 0 0 0 0 0 0 3.3200 -1.2100 0.0000 C 0 0 0 0 0 0 2.4800 -1.6800 0.0000 C 0 0 0 0 0 0 1.6600 -1.2000 0.0000 C 0 0 0 0 0 0 0.8300 1.2000 0.0000 C 0 0 0 0 0 0 -3.3200 -0.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 15 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 M END > (2919) R597910 > (2919) C11H10N2O2S > (2919) 234.278686523438 > (2919) > (2919) 37 > (2919) G > (2919) 6 > (2919) MyriaScreenII > (2919) http://myriascreen.com/ > (2919) S\1C(NC(=O)C1=C (c1ccccc1)C)=O > (2919) 5-[(methylphenylamino)methylene]-1,3-thiazolidine-2,4-dione > (2919) 4 > (2919) 4 > (2919) 0 > (2919) -3.01078701019287 > (2919) 0.198041290044785 > (2919) 2 > (2919) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 1.2600 -1.9400 0.0000 C 0 0 0 0 0 0 0.4200 -2.4200 0.0000 O 0 0 0 0 0 0 -0.4200 -1.9400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 1.9400 0.0000 C 0 0 0 0 0 0 0.4200 2.4200 0.0000 C 0 0 0 0 0 0 1.2600 1.9400 0.0000 C 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 2.1000 0.4800 0.0000 Cl 0 0 0 0 0 0 2.1000 2.4200 0.0000 Cl 0 0 0 0 0 0 -2.1000 -0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 N 0 0 0 0 0 0 -1.2600 -2.4200 0.0000 N 0 0 0 0 0 0 -2.9400 -0.4800 0.0000 C 0 0 0 0 0 0 2.1000 -2.4200 0.0000 N 0 0 0 0 0 0 2.1000 -0.4800 0.0000 C 0 0 0 0 0 0 2.9400 -0.9700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 15 16 2 0 15 18 1 0 16 17 1 0 20 21 3 0 M END > (2920) R600342 > (2920) C14H10Cl2N4O > (2920) 321.165161132813 > (2920) > (2920) 37 > (2920) H > (2920) 6 > (2920) MyriaScreenII > (2920) http://myriascreen.com/ > (2920) C1(=C(Oc2c(C1c1cccc(c1Cl)Cl)c(n[nH]2)C)N)C#N > (2920) 6-amino-4-(2,3-dichlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitril e > (2920) 5 > (2920) 4 > (2920) 1 > (2920) -3.9591178894043 > (2920) 3.0219874382019 > (2920) 1 > (2920) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 0.0100 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.7500 0.0000 N 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 2.2500 0.0000 C 0 0 0 0 0 0 1.7300 2.7500 0.0000 C 0 0 0 0 0 0 2.6000 2.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.7500 0.0000 C 0 0 0 0 0 0 3.4700 2.7500 0.0000 F 0 0 0 0 0 0 1.7300 3.7500 0.0000 Cl 0 0 0 0 0 0 -0.8600 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.7500 0.0000 N 0 0 0 0 0 0 -2.6100 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4700 0.7500 0.0000 C 0 0 0 0 0 0 -2.6100 1.2500 0.0000 C 0 0 0 0 0 0 -0.8600 2.2500 0.0000 O 0 0 0 0 0 0 0.0000 -1.2600 0.0000 C 0 0 0 0 0 0 0.8700 -1.7600 0.0000 C 0 0 0 0 0 0 0.8600 -2.7500 0.0000 C 0 0 0 0 0 0 -0.0100 -3.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 -0.8600 -1.7500 0.0000 C 0 0 0 0 0 0 1.7200 -3.2600 0.0000 N 0 0 0 0 0 0 1.7200 -4.2600 0.0000 O 0 0 0 0 0 0 2.5900 -2.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 20 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 6 9 1 0 7 8 2 0 11 12 1 0 11 19 2 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 22 26 1 0 23 24 2 0 24 25 1 0 26 27 2 0 26 28 1 0 M CHG 2 26 1 28 -1 M END > (2921) ST072728 > (2921) C20H13ClFN3O3 > (2921) 397.792755126953 > (2921) > (2921) 37 > (2921) A > (2921) 7 > (2921) MyriaScreenII > (2921) http://myriascreen.com/ > (2921) N1(C(c2cc(ccc2)[N+](=O)[O-])Nc2ccccc2C1=O)c1cc(c(F)cc1)Cl > (2921) 3-(3-chloro-4-fluorophenyl)-2-(3-nitrophenyl)-1,2,3-trihydroquinazolin-4-one > (2921) 6 > (2921) 4 > (2921) 1 > (2921) -4.97719287872314 > (2921) 4.54298686981201 > (2921) 3 > (2921) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4400 -0.9900 0.0000 C 0 0 0 0 0 0 0.4400 -0.4900 0.0000 N 0 0 0 0 0 0 0.4400 0.5100 0.0000 C 0 0 0 0 0 0 1.2900 1.0100 0.0000 C 0 0 0 0 0 0 2.1600 0.5100 0.0000 C 0 0 0 0 0 0 2.1600 -0.4900 0.0000 C 0 0 0 0 0 0 1.2900 -0.9900 0.0000 C 0 0 0 0 0 0 3.0300 1.0100 0.0000 C 0 0 0 0 0 0 3.9000 0.5100 0.0000 O 0 0 0 0 0 0 3.0400 2.0100 0.0000 O 0 0 0 0 0 0 -0.4400 -1.9900 0.0000 O 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5100 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5100 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0100 0.0000 O 0 0 0 0 0 0 -3.8800 -2.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 17 2 0 2 3 1 0 2 12 2 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 9 1 0 7 8 1 0 9 10 1 0 9 11 2 0 13 14 2 0 14 15 1 0 14 18 1 0 15 16 2 0 16 17 1 0 18 19 1 0 M END > (2922) ST072735 > (2922) C14H17NO4 > (2922) 263.293334960938 > (2922) > (2922) 37 > (2922) B > (2922) 7 > (2922) MyriaScreenII > (2922) http://myriascreen.com/ > (2922) c1(C(N2CCC(C(O)=O)CC2)=O)cc(ccc1)OC > (2922) 1-[(3-methoxyphenyl)carbonyl]piperidine-4-carboxylic acid > (2922) 5 > (2922) 4 > (2922) 4 > (2922) -3.57284832000732 > (2922) 1.77449727058411 > (2922) 4 > (2922) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.3700 0.4100 0.0000 C 0 0 0 0 0 0 -1.9500 1.2300 0.0000 C 0 0 0 0 0 0 -2.9000 0.9200 0.0000 C 0 0 0 0 0 0 -2.9000 -0.0900 0.0000 C 0 0 0 0 0 0 -1.9500 -0.4100 0.0000 C 0 0 0 0 0 0 -1.6100 -1.3800 0.0000 O 0 0 0 0 0 0 -3.7600 -0.6000 0.0000 C 0 0 0 0 0 0 -4.6200 -0.0900 0.0000 C 0 0 0 0 0 0 -4.6200 0.9200 0.0000 C 0 0 0 0 0 0 -3.7600 1.4100 0.0000 C 0 0 0 0 0 0 -1.6100 2.1800 0.0000 O 0 0 0 0 0 0 -0.3500 0.3900 0.0000 C 0 0 0 0 0 0 0.1300 -0.4700 0.0000 N 0 0 0 0 0 0 1.1300 -0.4700 0.0000 C 0 0 0 0 0 0 1.6100 -1.3200 0.0000 C 0 0 0 0 0 0 2.6100 -1.3200 0.0000 C 0 0 0 0 0 0 3.1300 -2.1800 0.0000 C 0 0 0 0 0 0 4.1200 -2.1600 0.0000 C 0 0 0 0 0 0 4.6200 -1.2900 0.0000 C 0 0 0 0 0 0 4.0900 -0.4500 0.0000 C 0 0 0 0 0 0 3.0900 -0.4600 0.0000 C 0 0 0 0 0 0 0.1300 1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 2 3 2 3 1 0 2 11 2 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 12 22 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (2923) ST072738 > (2923) C19H17NO2 > (2923) 291.349517822266 > (2923) > (2923) 37 > (2923) C > (2923) 7 > (2923) MyriaScreenII > (2923) http://myriascreen.com/ > (2923) C1(/C(c2ccccc2C1=O)=O)=C( CCc1ccccc1)C > (2923) 2-{[(2-phenylethyl)amino]ethylidene}cyclopenta[1,2-a]benzene-1,3-dione > (2923) 3 > (2923) 4 > (2923) 2 > (2923) -4.29280090332031 > (2923) 3.13485193252563 > (2923) 2 > (2923) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.5100 0.1500 0.0000 C 0 0 0 0 0 0 -0.1800 1.0900 0.0000 C 0 0 0 0 0 0 0.8200 1.0700 0.0000 C 0 0 0 0 0 0 1.1100 0.1200 0.0000 C 0 0 0 0 0 0 0.2900 -0.4600 0.0000 O 0 0 0 0 0 0 2.0600 -0.2100 0.0000 C 0 0 0 0 0 0 2.2500 -1.1900 0.0000 N 0 0 0 0 0 0 3.1900 -1.5100 0.0000 C 0 0 0 0 0 0 3.3800 -2.5000 0.0000 C 0 0 0 0 0 0 1.4900 -1.8400 0.0000 C 0 0 0 0 0 0 1.6700 -2.8200 0.0000 C 0 0 0 0 0 0 -0.7600 1.9100 0.0000 C 0 0 0 0 0 0 -0.3400 2.8200 0.0000 O 0 0 0 0 0 0 -1.7500 1.8200 0.0000 O 0 0 0 0 0 0 -1.4700 -0.1500 0.0000 C 0 0 0 0 0 0 -2.1900 0.5400 0.0000 C 0 0 0 0 0 0 -3.1500 0.2500 0.0000 C 0 0 0 0 0 0 -3.3800 -0.7300 0.0000 C 0 0 0 0 0 0 -2.6400 -1.4100 0.0000 C 0 0 0 0 0 0 -1.6800 -1.1200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 12 13 1 0 12 14 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (2924) ST072756 > (2924) C16H19NO3 > (2924) 273.331787109375 > (2924) HCl > (2924) 37 > (2924) D > (2924) 7 > (2924) MyriaScreenII > (2924) http://myriascreen.com/ > (2924) c1(c(cc(o1)CN(CC)CC)C(O)=O)c1ccccc1 > (2924) 5-[(diethylamino)methyl]-2-phenylfuran-3-carboxylic acid > (2924) 4 > (2924) 4 > (2924) 5 > (2924) -4.36488342285156 > (2924) 4.15661382675171 > (2924) 3 > (2924) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.9900 0.1900 0.0000 C 0 0 0 0 0 0 -2.9900 0.1000 0.0000 N 0 0 0 0 0 0 -3.3800 1.0200 0.0000 C 0 0 0 0 0 0 -2.6400 1.6900 0.0000 N 0 0 0 0 0 0 -1.8000 1.1800 0.0000 C 0 0 0 0 0 0 -0.8700 1.6300 0.0000 C 0 0 0 0 0 0 -4.3800 1.1300 0.0000 C 0 0 0 0 0 0 -4.9500 0.3400 0.0000 C 0 0 0 0 0 0 -4.5700 -0.5700 0.0000 C 0 0 0 0 0 0 -3.5700 -0.6800 0.0000 C 0 0 0 0 0 0 -1.3300 -0.5500 0.0000 C 0 0 0 0 0 0 -0.3500 -0.3800 0.0000 N 0 0 0 0 0 0 0.3100 -1.1000 0.0000 C 0 0 0 0 0 0 1.2900 -0.9400 0.0000 C 0 0 0 0 0 0 1.9400 -1.6900 0.0000 C 0 0 0 0 0 0 2.9300 -1.5000 0.0000 C 0 0 0 0 0 0 3.2800 -0.5200 0.0000 C 0 0 0 0 0 0 2.6100 0.2100 0.0000 C 0 0 0 0 0 0 1.6200 0.0200 0.0000 C 0 0 0 0 0 0 4.2800 -0.3000 0.0000 O 0 0 0 0 0 0 4.9500 -1.0000 0.0000 C 0 0 0 0 0 0 -1.6500 -1.5200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 11 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 22 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 1 0 M END > (2925) ST072763 > (2925) C17H17N3O2 > (2925) 295.341003417969 > (2925) > (2925) 37 > (2925) E > (2925) 7 > (2925) MyriaScreenII > (2925) http://myriascreen.com/ > (2925) c1(n2c(cccc2)nc1C)C(NCc1ccc(OC)cc1)=O > (2925) N-[(4-methoxyphenyl)methyl](2-methyl(4-hydroimidazo[1,2-a]pyridin-3-yl))carbox amide > (2925) 5 > (2925) 4 > (2925) 2 > (2925) -4.53024053573608 > (2925) 3.94305443763733 > (2925) 2 > (2925) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 1.6100 -0.2600 0.0000 C 0 0 0 0 0 0 2.4500 0.2300 0.0000 C 0 0 0 0 0 0 1.8900 -0.7800 0.0000 C 0 0 0 0 0 0 2.4900 -1.7300 0.0000 C 0 0 0 0 0 0 1.6300 -1.2600 0.0000 C 0 0 0 0 0 0 1.6700 -2.2300 0.0000 C 0 0 0 0 0 0 2.5600 -2.6700 0.0000 O 0 0 0 0 0 0 0.8600 -2.7700 0.0000 O 0 0 0 0 0 0 3.3400 -1.2300 0.0000 C 0 0 0 0 0 0 3.3200 -0.2300 0.0000 C 0 0 0 0 0 0 0.7600 0.2200 0.0000 C 0 0 0 0 0 0 -0.1000 -0.2700 0.0000 N 0 0 0 0 0 0 -0.1300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.0100 -1.7100 0.0000 C 0 0 0 0 0 0 -1.1800 -2.6700 0.0000 C 0 0 0 0 0 0 -2.1500 -2.8200 0.0000 C 0 0 0 0 0 0 -2.5900 -1.9500 0.0000 C 0 0 0 0 0 0 -1.8800 -1.2400 0.0000 O 0 0 0 0 0 0 0.7500 1.1900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 2 0 9 10 2 0 11 12 1 0 11 19 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 18 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (2926) ST072770 > (2926) C14H19NO4 > (2926) 265.309204101563 > (2926) > (2926) 37 > (2926) F > (2926) 7 > (2926) MyriaScreenII > (2926) http://myriascreen.com/ > (2926) C(C1C2CC(C1C(O)=O)C=C2)(NCC1CCCO1)=O > (2926) 3-[N-(oxolan-2-ylmethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid > (2926) 5 > (2926) 4 > (2926) 5 > (2926) -3.67528295516968 > (2926) 2.44850373268127 > (2926) 4 > (2926) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.2400 0.3200 0.0000 C 0 0 0 0 0 0 1.0500 -0.2700 0.0000 N 0 0 0 0 0 0 1.8600 0.3200 0.0000 C 0 0 0 0 0 0 1.5500 1.2700 0.0000 N 0 0 0 0 0 0 0.5500 1.2700 0.0000 N 0 0 0 0 0 0 2.8100 0.0100 0.0000 S 0 0 0 0 0 0 3.5600 0.6700 0.0000 C 0 0 0 0 0 0 4.5100 0.3700 0.0000 C 0 0 0 0 0 0 5.2500 1.0400 0.0000 O 0 0 0 0 0 0 4.7100 -0.6200 0.0000 O 0 0 0 0 0 0 1.0500 -1.2700 0.0000 N 0 0 0 0 0 0 -0.7200 0.0100 0.0000 C 0 0 0 0 0 0 -1.4600 0.6700 0.0000 O 0 0 0 0 0 0 -2.4100 0.3700 0.0000 C 0 0 0 0 0 0 -3.1500 1.0400 0.0000 C 0 0 0 0 0 0 -4.1000 0.7200 0.0000 C 0 0 0 0 0 0 -4.3100 -0.2500 0.0000 C 0 0 0 0 0 0 -3.5600 -0.9200 0.0000 C 0 0 0 0 0 0 -2.6100 -0.6100 0.0000 C 0 0 0 0 0 0 -5.2500 -0.5700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 12 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (2927) ST072795 > (2927) C12H14N4O3S > (2927) 294.334320068359 > (2927) > (2927) 37 > (2927) G > (2927) 7 > (2927) MyriaScreenII > (2927) http://myriascreen.com/ > (2927) c1(n(c(SCC(O)=O)nn1)N)COc1ccc(C)cc1 > (2927) 2-{4-amino-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-ylthio}acetic acid > (2927) 7 > (2927) 4 > (2927) 6 > (2927) -3.65642905235291 > (2927) 2.36904191970825 > (2927) 3 > (2927) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 2.3800 0.5900 0.0000 C 0 0 0 0 0 0 2.3800 -0.4300 0.0000 C 0 0 0 0 0 0 3.3500 -0.7300 0.0000 N 0 0 0 0 0 0 3.9400 0.0900 0.0000 C 0 0 0 0 0 0 3.3400 0.9100 0.0000 C 0 0 0 0 0 0 3.7400 1.8300 0.0000 C 0 0 0 0 0 0 4.7500 1.9400 0.0000 C 0 0 0 0 0 0 5.3500 1.1300 0.0000 C 0 0 0 0 0 0 4.9400 0.2000 0.0000 C 0 0 0 0 0 0 1.5000 -0.9400 0.0000 C 0 0 0 0 0 0 0.6200 -0.4300 0.0000 C 0 0 0 0 0 0 0.6200 0.5900 0.0000 C 0 0 0 0 0 0 1.5000 1.0900 0.0000 C 0 0 0 0 0 0 -0.2300 1.0700 0.0000 Cl 0 0 0 0 0 0 -0.2300 -0.9300 0.0000 C 0 0 0 0 0 0 -1.0900 -0.4300 0.0000 N 0 0 0 0 0 0 -1.9300 -0.9300 0.0000 C 0 0 0 0 0 0 -2.7900 -0.4300 0.0000 C 0 0 0 0 0 0 -3.6400 -0.9300 0.0000 C 0 0 0 0 0 0 -4.4900 -0.4400 0.0000 C 0 0 0 0 0 0 -4.4900 0.5600 0.0000 C 0 0 0 0 0 0 -3.6400 1.0400 0.0000 C 0 0 0 0 0 0 -2.7900 0.5500 0.0000 C 0 0 0 0 0 0 -5.3500 -0.9400 0.0000 O 0 0 0 0 0 0 -5.3500 -1.9400 0.0000 C 0 0 0 0 0 0 -0.2300 -1.9100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 2 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 12 14 1 0 15 16 1 0 15 26 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 20 24 1 0 21 22 2 0 22 23 1 0 24 25 1 0 M END > (2928) ST072836 > (2928) C21H21ClN2O2 > (2928) 368.862731933594 > (2928) > (2928) 37 > (2928) H > (2928) 7 > (2928) MyriaScreenII > (2928) http://myriascreen.com/ > (2928) c12c([nH]c3c1CCCC3)cc(C(NCc1cc(ccc1)OC)=O)c(c2)Cl > (2928) (3-chloro(5,6,7,8,9-pentahydro-4aH-carbazol-2-yl))-N-[(3-methoxyphenyl)methyl] carboxamide > (2928) 4 > (2928) 3 > (2928) 4 > (2928) -5.480637550354 > (2928) 6.12857007980347 > (2928) 2 > (2928) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.4700 0.8100 0.0000 C 0 0 0 0 0 0 -3.4700 0.8100 0.0000 C 0 0 0 0 0 0 -3.7600 -0.1400 0.0000 C 0 0 0 0 0 0 -2.9800 -0.7100 0.0000 N 0 0 0 0 0 0 -2.1600 -0.1200 0.0000 C 0 0 0 0 0 0 -1.1600 -0.3400 0.0000 C 0 0 0 0 0 0 -0.4800 0.3800 0.0000 C 0 0 0 0 0 0 -0.7900 1.3500 0.0000 C 0 0 0 0 0 0 -1.7800 1.5600 0.0000 C 0 0 0 0 0 0 -0.1300 2.1000 0.0000 C 0 0 0 0 0 0 0.8500 1.9200 0.0000 N 0 0 0 0 0 0 1.1500 0.9600 0.0000 C 0 0 0 0 0 0 2.1700 0.7500 0.0000 C 0 0 0 0 0 0 2.4700 -0.2200 0.0000 C 0 0 0 0 0 0 3.4400 -0.4300 0.0000 C 0 0 0 0 0 0 4.1100 0.3300 0.0000 C 0 0 0 0 0 0 3.8100 1.2900 0.0000 C 0 0 0 0 0 0 2.8300 1.5000 0.0000 C 0 0 0 0 0 0 4.4700 2.0200 0.0000 O 0 0 0 0 0 0 5.4300 1.8300 0.0000 C 0 0 0 0 0 0 3.7300 -1.3800 0.0000 O 0 0 0 0 0 0 3.0600 -2.1000 0.0000 C 0 0 0 0 0 0 0.4800 0.2300 0.0000 O 0 0 0 0 0 0 -4.7300 -0.3700 0.0000 C 0 0 0 0 0 0 -5.4300 0.3700 0.0000 C 0 0 0 0 0 0 -5.1400 1.3000 0.0000 C 0 0 0 0 0 0 -4.1600 1.5300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 2 0 2 27 1 0 3 4 1 0 3 24 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 23 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 21 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 21 22 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (2929) ST072853 > (2929) C22H24N2O3 > (2929) 364.444244384766 > (2929) > (2929) 37 > (2929) A > (2929) 8 > (2929) MyriaScreenII > (2929) http://myriascreen.com/ > (2929) c12c3c(CCCC3)[nH]c1ccc(c2)CNC(c1cc(cc(c1)OC)OC)=O > (2929) (3,5-dimethoxyphenyl)-N-(5,6,7,8,9-pentahydro-4aH-carbazol-3-ylmethyl)carboxam ide > (2929) 5 > (2929) 4 > (2929) 4 > (2929) -5.2942681312561 > (2929) 5.37657260894775 > (2929) 3 > (2929) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 1.7600 0.4300 0.0000 C 0 0 0 0 0 0 2.7300 0.4300 0.0000 C 0 0 0 0 0 0 3.2500 1.2800 0.0000 O 0 0 0 0 0 0 3.1300 -0.4500 0.0000 O 0 0 0 0 0 0 1.2700 -0.4400 0.0000 C 0 0 0 0 0 0 0.2700 -0.4400 0.0000 C 0 0 0 0 0 0 -0.2300 -1.3100 0.0000 C 0 0 0 0 0 0 -1.2400 -1.3100 0.0000 C 0 0 0 0 0 0 -1.7600 -0.4400 0.0000 C 0 0 0 0 0 0 -1.2600 0.4400 0.0000 C 0 0 0 0 0 0 -0.2500 0.4400 0.0000 C 0 0 0 0 0 0 -2.7600 -0.4400 0.0000 O 0 0 0 0 0 0 -3.2500 0.4400 0.0000 C 0 0 0 0 0 0 -2.7400 1.2900 0.0000 C 0 0 0 0 0 0 -1.7400 1.2900 0.0000 C 0 0 0 0 0 0 1.7700 -1.3000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 4 1 0 5 6 1 0 5 16 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (2930) ST072877 > (2930) C12H17NO3 > (2930) 223.271926879883 > (2930) > (2930) 37 > (2930) B > (2930) 8 > (2930) MyriaScreenII > (2930) http://myriascreen.com/ > (2930) C(C(=O)O)C(c1ccc(cc1)OCCC)N > (2930) 3-amino-3-(4-propoxyphenyl)propanoic acid > (2930) 4 > (2930) 4 > (2930) 5 > (2930) -3.33649849891663 > (2930) 1.89942228794098 > (2930) 3 > (2930) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.8600 -0.5300 0.0000 C 0 0 0 0 0 0 0.0100 -1.0500 0.0000 N 0 0 0 0 0 0 -0.8800 -0.5500 0.0000 C 0 0 0 0 0 0 -1.7400 -1.0700 0.0000 N 0 0 0 0 0 0 -2.6100 -0.5600 0.0000 C 0 0 0 0 0 0 -2.6100 0.4200 0.0000 C 0 0 0 0 0 0 -3.4800 0.9000 0.0000 Cl 0 0 0 0 0 0 -1.7500 0.9300 0.0000 C 0 0 0 0 0 0 -0.8800 0.4600 0.0000 C 0 0 0 0 0 0 1.7300 -1.0300 0.0000 C 0 0 0 0 0 0 2.6000 -0.5200 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.9900 0.0000 C 0 0 0 0 0 0 1.7300 1.9900 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 3.4400 1.9900 0.0000 C 0 0 0 0 0 0 3.4400 0.9700 0.0000 C 0 0 0 0 0 0 3.4800 -0.9900 0.0000 C 0 0 0 0 0 0 3.4800 -1.9900 0.0000 C 0 0 0 0 0 0 2.6400 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0200 0.0000 C 0 0 0 0 0 0 0.8600 0.4600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 22 2 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 10 11 1 0 10 21 2 0 11 12 1 0 11 18 2 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (2931) ST072954 > (2931) C18H13ClN2O > (2931) 308.766815185547 > (2931) > (2931) 37 > (2931) C > (2931) 8 > (2931) MyriaScreenII > (2931) http://myriascreen.com/ > (2931) C(Nc1ncc(cc1)Cl)(c1c(c2ccccc2)cccc1)=O > (2931) N-(5-chloro(2-pyridyl))(2-phenylphenyl)carboxamide > (2931) 3 > (2931) 4 > (2931) 1 > (2931) -4.63790369033813 > (2931) 4.25227403640747 > (2931) 1 > (2931) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -0.1900 -1.3100 0.0000 C 0 0 0 0 0 0 -0.7800 -0.4600 0.0000 C 0 0 0 0 0 0 -1.7200 -0.7800 0.0000 C 0 0 0 0 0 0 -1.7200 -1.7900 0.0000 C 0 0 0 0 0 0 -0.7800 -2.1200 0.0000 S 0 0 0 0 0 0 -2.5900 -2.2800 0.0000 N 0 0 0 0 0 0 -3.4500 -1.7900 0.0000 C 0 0 0 0 0 0 -3.4500 -0.7800 0.0000 C 0 0 0 0 0 0 -2.5900 -0.3000 0.0000 C 0 0 0 0 0 0 -2.5900 0.7100 0.0000 C 0 0 0 0 0 0 -3.4500 1.1900 0.0000 O 0 0 0 0 0 0 -4.3100 0.6800 0.0000 C 0 0 0 0 0 0 -4.3300 -2.3200 0.0000 C 0 0 0 0 0 0 -0.4300 0.4600 0.0000 N 0 0 0 0 0 0 0.8100 -1.3100 0.0000 C 0 0 0 0 0 0 1.3200 -0.4200 0.0000 N 0 0 0 0 0 0 0.8100 0.4200 0.0000 C 0 0 0 0 0 0 1.3200 1.2700 0.0000 C 0 0 0 0 0 0 2.3100 1.2700 0.0000 C 0 0 0 0 0 0 2.8300 2.1600 0.0000 C 0 0 0 0 0 0 2.3100 3.0100 0.0000 C 0 0 0 0 0 0 1.3200 3.0100 0.0000 C 0 0 0 0 0 0 0.8100 2.1600 0.0000 C 0 0 0 0 0 0 2.3100 -0.4200 0.0000 C 0 0 0 0 0 0 2.8300 -1.3100 0.0000 C 0 0 0 0 0 0 2.3100 -2.1600 0.0000 C 0 0 0 0 0 0 2.8300 -3.0100 0.0000 C 0 0 0 0 0 0 3.8200 -3.0100 0.0000 C 0 0 0 0 0 0 4.3300 -2.1600 0.0000 C 0 0 0 0 0 0 3.8200 -1.3100 0.0000 C 0 0 0 0 0 0 1.3200 -2.1600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 14 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 7 13 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 15 16 1 0 15 31 2 0 16 17 1 0 16 24 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 25 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (2932) ST072998 > (2932) C25H25N3O2S > (2932) 431.558532714844 > (2932) > (2932) 37 > (2932) D > (2932) 8 > (2932) MyriaScreenII > (2932) http://myriascreen.com/ > (2932) c1(c(c2c(cc(nc2s1)C)COC)N)C(N(Cc1ccccc1)Cc1ccccc1)=O > (2932) [3-amino-4-(methoxymethyl)-6-methylthiopheno[2,3-b]pyridin-2-yl]-N,N-bisbenzyl carboxamide > (2932) 5 > (2932) 4 > (2932) 5 > (2932) -5.67635202407837 > (2932) 5.31578874588013 > (2932) 2 > (2932) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 0.4400 -1.2600 0.0000 C 0 0 0 0 0 0 1.3000 -0.7600 0.0000 C 0 0 0 0 0 0 2.1700 -1.2600 0.0000 C 0 0 0 0 0 0 2.1700 -2.2600 0.0000 Cl 0 0 0 0 0 0 3.0400 -0.7600 0.0000 C 0 0 0 0 0 0 3.0400 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 Cl 0 0 0 0 0 0 -0.4400 -0.7600 0.0000 N 0 0 0 0 0 0 -0.4400 0.2600 0.0000 C 0 0 0 0 0 0 0.4400 0.7100 0.0000 C 0 0 0 0 0 0 0.4400 1.7600 0.0000 C 0 0 0 0 0 0 -0.3200 2.1900 0.0000 O 0 0 0 0 0 0 1.3000 2.2600 0.0000 O 0 0 0 0 0 0 2.1700 1.7600 0.0000 C 0 0 0 0 0 0 3.0500 2.2600 0.0000 C 0 0 0 0 0 0 -1.3100 0.7600 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7600 0.0000 Cl 0 0 0 0 0 0 -3.0500 0.7600 0.0000 C 0 0 0 0 0 0 -3.0500 1.7600 0.0000 C 0 0 0 0 0 0 -2.1700 2.2600 0.0000 C 0 0 0 0 0 0 -1.3100 1.7600 0.0000 C 0 0 0 0 0 0 0.4400 -2.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 25 2 0 2 3 1 0 2 8 2 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 18 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (2933) ST073010 > (2933) C18H16Cl3NO3 > (2933) 400.688079833984 > (2933) > (2933) 37 > (2933) E > (2933) 8 > (2933) MyriaScreenII > (2933) http://myriascreen.com/ > (2933) C(c1c(Cl)cccc1Cl)(NC(CC(=O)OCC)c1c(Cl)cccc1)=O > (2933) ethyl 3-[(2,6-dichlorophenyl)carbonylamino]-3-(2-chlorophenyl)propanoate > (2933) 4 > (2933) 4 > (2933) 6 > (2933) -5.27434539794922 > (2933) 5.6822657585144 > (2933) 3 > (2933) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -5.1000 1.6100 0.0000 C 0 0 0 0 0 0 -5.1000 0.6100 0.0000 C 0 0 0 0 0 0 -4.2300 0.1100 0.0000 C 0 0 0 0 0 0 -3.3600 0.6100 0.0000 C 0 0 0 0 0 0 -3.3700 1.6100 0.0000 C 0 0 0 0 0 0 -4.2400 2.1100 0.0000 C 0 0 0 0 0 0 -4.2400 3.1100 0.0000 Cl 0 0 0 0 0 0 -2.5000 2.1200 0.0000 N 0 0 0 0 0 0 -1.5900 1.7100 0.0000 C 0 0 0 0 0 0 -0.9200 2.4600 0.0000 N 0 0 0 0 0 0 -1.4200 3.3200 0.0000 N 0 0 0 0 0 0 -2.4000 3.1100 0.0000 N 0 0 0 0 0 0 0.0700 2.3500 0.0000 C 0 0 0 0 0 0 0.4800 1.4400 0.0000 C 0 0 0 0 0 0 -0.1000 0.6300 0.0000 O 0 0 0 0 0 0 1.4800 1.3400 0.0000 N 0 0 0 0 0 0 1.8900 0.4300 0.0000 C 0 0 0 0 0 0 2.8800 0.3200 0.0000 C 0 0 0 0 0 0 3.2900 -0.5900 0.0000 O 0 0 0 0 0 0 3.7000 -1.5000 0.0000 C 0 0 0 0 0 0 3.1100 -2.3100 0.0000 C 0 0 0 0 0 0 3.5200 -3.2200 0.0000 C 0 0 0 0 0 0 4.5100 -3.3200 0.0000 C 0 0 0 0 0 0 5.1000 -2.5000 0.0000 C 0 0 0 0 0 0 4.6900 -1.6000 0.0000 C 0 0 0 0 0 0 -1.3800 0.7300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 26 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (2934) ST073037 > (2934) C17H16ClN5O3 > (2934) 373.798645019531 > (2934) > (2934) 37 > (2934) F > (2934) 8 > (2934) MyriaScreenII > (2934) http://myriascreen.com/ > (2934) c1c(Cl)c(n2c(=O)n(CC(=O)NCCOc3ccccc3)nn2)ccc1 > (2934) 2-[4-(2-chlorophenyl)-5-oxo(1,2,3,4-tetraazolinyl)]-N-(2-phenoxyethyl)acetamid e > (2934) 8 > (2934) 4 > (2934) 5 > (2934) -4.32333850860596 > (2934) 2.56598329544067 > (2934) 3 > (2934) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.2200 -0.8900 0.0000 N 0 0 0 0 0 0 0.6700 -1.1300 0.0000 C 0 0 0 0 0 0 1.3500 -0.4800 0.0000 C 0 0 0 0 0 0 1.1000 0.4100 0.0000 C 0 0 0 0 0 0 1.7600 1.0600 0.0000 C 0 0 0 0 0 0 2.6600 0.8200 0.0000 N 0 0 0 0 0 0 3.3200 1.4700 0.0000 C 0 0 0 0 0 0 4.2000 1.2100 0.0000 C 0 0 0 0 0 0 4.4300 0.3200 0.0000 Cl 0 0 0 0 0 0 4.8700 1.8600 0.0000 C 0 0 0 0 0 0 4.6400 2.7600 0.0000 C 0 0 0 0 0 0 3.7500 3.0100 0.0000 C 0 0 0 0 0 0 3.0800 2.3600 0.0000 C 0 0 0 0 0 0 2.1900 2.6100 0.0000 C 0 0 0 0 0 0 1.5400 1.9600 0.0000 O 0 0 0 0 0 0 0.2100 0.6700 0.0000 C 0 0 0 0 0 0 0.9100 -2.0400 0.0000 O 0 0 0 0 0 0 -1.1500 -1.4200 0.0000 C 0 0 0 0 0 0 -1.1500 -2.4900 0.0000 C 0 0 0 0 0 0 -2.0900 -3.0100 0.0000 C 0 0 0 0 0 0 -3.0000 -2.4700 0.0000 C 0 0 0 0 0 0 -2.9900 -1.4000 0.0000 C 0 0 0 0 0 0 -2.0700 -0.8700 0.0000 C 0 0 0 0 0 0 -3.9400 -3.0000 0.0000 C 0 0 0 0 0 0 -4.8700 -2.4600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 24 25 1 0 M END > (2935) ST073080 > (2935) C20H21ClN2O2 > (2935) 356.851715087891 > (2935) > (2935) 37 > (2935) G > (2935) 8 > (2935) MyriaScreenII > (2935) http://myriascreen.com/ > (2935) N1(C(CC(C1)C(Nc1c(Cl)cccc1C)=O)=O)c1ccc(cc1)CC > (2935) N-(2-chloro-6-methylphenyl)[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]carboxamide > (2935) 4 > (2935) 4 > (2935) 1 > (2935) -5.03892421722412 > (2935) 4.88753509521484 > (2935) 2 > (2935) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.9100 -1.4800 0.0000 N 0 0 0 0 0 0 0.0000 -1.8900 0.0000 C 0 0 0 0 0 0 0.6700 -1.1400 0.0000 C 0 0 0 0 0 0 0.1700 -0.2800 0.0000 C 0 0 0 0 0 0 0.5800 0.6400 0.0000 C 0 0 0 0 0 0 1.5600 0.7500 0.0000 N 0 0 0 0 0 0 1.9700 1.6600 0.0000 C 0 0 0 0 0 0 2.9700 1.7700 0.0000 C 0 0 0 0 0 0 3.3700 2.6800 0.0000 C 0 0 0 0 0 0 4.3700 2.8000 0.0000 Cl 0 0 0 0 0 0 2.7800 3.4900 0.0000 C 0 0 0 0 0 0 1.7800 3.3800 0.0000 C 0 0 0 0 0 0 1.3800 2.4600 0.0000 C 0 0 0 0 0 0 3.5600 0.9600 0.0000 C 0 0 0 0 0 0 -0.0100 1.4500 0.0000 O 0 0 0 0 0 0 -0.8100 -0.4900 0.0000 C 0 0 0 0 0 0 0.2100 -2.8700 0.0000 O 0 0 0 0 0 0 -1.7700 -1.9900 0.0000 C 0 0 0 0 0 0 -1.7700 -2.9900 0.0000 C 0 0 0 0 0 0 -2.6300 -3.4900 0.0000 C 0 0 0 0 0 0 -3.5000 -2.9900 0.0000 C 0 0 0 0 0 0 -3.5000 -1.9900 0.0000 C 0 0 0 0 0 0 -2.6300 -1.4900 0.0000 C 0 0 0 0 0 0 -4.3700 -3.4900 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 M END > (2936) ST073111 > (2936) C18H16Cl2N2O2 > (2936) 363.242706298828 > (2936) > (2936) 37 > (2936) H > (2936) 8 > (2936) MyriaScreenII > (2936) http://myriascreen.com/ > (2936) N1(C(CC(C1)C(Nc1c(c(Cl)ccc1)C)=O)=O)c1ccc(cc1)Cl > (2936) N-(3-chloro-2-methylphenyl)[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]carboxamid e > (2936) 4 > (2936) 4 > (2936) 1 > (2936) -4.88615798950195 > (2936) 4.64639902114868 > (2936) 2 > (2936) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.1500 -0.9100 0.0000 N 0 0 0 0 0 0 -0.2500 -1.1400 0.0000 C 0 0 0 0 0 0 0.4100 -0.4900 0.0000 C 0 0 0 0 0 0 0.1600 0.4100 0.0000 C 0 0 0 0 0 0 0.8200 1.0600 0.0000 C 0 0 0 0 0 0 1.7100 0.8200 0.0000 N 0 0 0 0 0 0 2.3700 1.4900 0.0000 C 0 0 0 0 0 0 3.2700 1.2500 0.0000 C 0 0 0 0 0 0 3.9200 1.9100 0.0000 C 0 0 0 0 0 0 4.8200 1.6900 0.0000 Cl 0 0 0 0 0 0 3.6800 2.8100 0.0000 C 0 0 0 0 0 0 2.7600 3.0500 0.0000 C 0 0 0 0 0 0 2.1200 2.3900 0.0000 C 0 0 0 0 0 0 0.5700 1.9600 0.0000 O 0 0 0 0 0 0 -0.7400 0.6500 0.0000 C 0 0 0 0 0 0 0.0000 -2.0400 0.0000 O 0 0 0 0 0 0 -2.0600 -1.4400 0.0000 C 0 0 0 0 0 0 -2.0600 -2.5100 0.0000 C 0 0 0 0 0 0 -2.9900 -3.0500 0.0000 C 0 0 0 0 0 0 -3.9000 -2.5100 0.0000 C 0 0 0 0 0 0 -3.9000 -1.4400 0.0000 C 0 0 0 0 0 0 -2.9900 -0.9200 0.0000 C 0 0 0 0 0 0 -4.8200 -3.0500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 14 2 0 6 7 1 0 7 8 1 0 7 13 2 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 M END > (2937) ST073113 > (2937) C17H14Cl2N2O2 > (2937) 349.215850830078 > (2937) > (2937) 37 > (2937) A > (2937) 9 > (2937) MyriaScreenII > (2937) http://myriascreen.com/ > (2937) N1(C(CC(C1)C(Nc1cc(Cl)ccc1)=O)=O)c1ccc(cc1)Cl > (2937) N-(3-chlorophenyl)[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]carboxamide > (2937) 4 > (2937) 4 > (2937) 1 > (2937) -4.69314098358154 > (2937) 4.27753400802612 > (2937) 2 > (2937) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.9100 -1.0900 0.0000 N 0 0 0 0 0 0 -0.0100 -1.3400 0.0000 C 0 0 0 0 0 0 0.6600 -0.6800 0.0000 C 0 0 0 0 0 0 0.4200 0.2100 0.0000 C 0 0 0 0 0 0 1.0800 0.8700 0.0000 C 0 0 0 0 0 0 1.9700 0.6200 0.0000 N 0 0 0 0 0 0 2.6400 1.2700 0.0000 C 0 0 0 0 0 0 3.5400 1.0200 0.0000 C 0 0 0 0 0 0 4.2000 1.6700 0.0000 C 0 0 0 0 0 0 3.9800 2.5800 0.0000 C 0 0 0 0 0 0 3.0800 2.8200 0.0000 C 0 0 0 0 0 0 2.4100 2.1700 0.0000 C 0 0 0 0 0 0 4.6400 3.2200 0.0000 C 0 0 0 0 0 0 3.7600 0.1200 0.0000 C 0 0 0 0 0 0 0.8500 1.7700 0.0000 O 0 0 0 0 0 0 -0.4700 0.4700 0.0000 C 0 0 0 0 0 0 0.2300 -2.2400 0.0000 O 0 0 0 0 0 0 -1.8400 -1.6200 0.0000 C 0 0 0 0 0 0 -2.7600 -1.0800 0.0000 C 0 0 0 0 0 0 -3.6800 -1.6100 0.0000 C 0 0 0 0 0 0 -3.7000 -2.6900 0.0000 C 0 0 0 0 0 0 -2.7700 -3.2200 0.0000 C 0 0 0 0 0 0 -1.8500 -2.7000 0.0000 C 0 0 0 0 0 0 -4.6400 -3.2200 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (2938) ST073116 > (2938) C19H19ClN2O2 > (2938) 342.824829101563 > (2938) > (2938) 37 > (2938) B > (2938) 9 > (2938) MyriaScreenII > (2938) http://myriascreen.com/ > (2938) N1(C(CC(C1)C(Nc1c(cc(cc1)C)C)=O)=O)c1ccc(cc1)Cl > (2938) N-(2,4-dimethylphenyl)[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]carboxamide > (2938) 4 > (2938) 4 > (2938) 1 > (2938) -4.85799694061279 > (2938) 4.55095338821411 > (2938) 2 > (2938) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.6800 -0.8900 0.0000 N 0 0 0 0 0 0 0.2100 -1.1300 0.0000 C 0 0 0 0 0 0 0.8800 -0.4800 0.0000 C 0 0 0 0 0 0 0.6400 0.4100 0.0000 C 0 0 0 0 0 0 1.3000 1.0600 0.0000 C 0 0 0 0 0 0 2.1900 0.8200 0.0000 N 0 0 0 0 0 0 2.8600 1.4700 0.0000 C 0 0 0 0 0 0 3.7500 1.2100 0.0000 C 0 0 0 0 0 0 3.9700 0.3200 0.0000 C 0 0 0 0 0 0 4.4000 1.8600 0.0000 C 0 0 0 0 0 0 4.1800 2.7700 0.0000 C 0 0 0 0 0 0 3.2800 3.0100 0.0000 C 0 0 0 0 0 0 2.6200 2.3600 0.0000 C 0 0 0 0 0 0 1.0700 1.9700 0.0000 O 0 0 0 0 0 0 -0.2600 0.6700 0.0000 C 0 0 0 0 0 0 0.4400 -2.0400 0.0000 O 0 0 0 0 0 0 -1.6200 -1.4200 0.0000 C 0 0 0 0 0 0 -2.5300 -0.8800 0.0000 C 0 0 0 0 0 0 -3.4500 -1.4000 0.0000 C 0 0 0 0 0 0 -3.4600 -2.4800 0.0000 C 0 0 0 0 0 0 -2.5500 -3.0100 0.0000 C 0 0 0 0 0 0 -1.6200 -2.5000 0.0000 C 0 0 0 0 0 0 -4.4000 -3.0100 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 14 2 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (2939) ST073117 > (2939) C18H17FN2O2 > (2939) 312.343658447266 > (2939) > (2939) 37 > (2939) C > (2939) 9 > (2939) MyriaScreenII > (2939) http://myriascreen.com/ > (2939) N1(C(CC(C1)C(Nc1c(C)cccc1)=O)=O)c1ccc(cc1)F > (2939) [1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-N-(2-methylphenyl)carboxamide > (2939) 4 > (2939) 4 > (2939) 1 > (2939) -4.43172597885132 > (2939) 3.63573908805847 > (2939) 2 > (2939) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.9000 -1.0900 0.0000 N 0 0 0 0 0 0 -0.0100 -1.3300 0.0000 C 0 0 0 0 0 0 0.6600 -0.6800 0.0000 C 0 0 0 0 0 0 0.4200 0.2100 0.0000 C 0 0 0 0 0 0 1.0800 0.8600 0.0000 C 0 0 0 0 0 0 1.9700 0.6200 0.0000 N 0 0 0 0 0 0 2.6400 1.2700 0.0000 C 0 0 0 0 0 0 2.4000 2.1700 0.0000 C 0 0 0 0 0 0 3.0600 2.8100 0.0000 C 0 0 0 0 0 0 3.9600 2.5700 0.0000 C 0 0 0 0 0 0 4.6200 3.2100 0.0000 Cl 0 0 0 0 0 0 4.1800 1.6600 0.0000 C 0 0 0 0 0 0 3.5300 1.0200 0.0000 C 0 0 0 0 0 0 0.8500 1.7700 0.0000 O 0 0 0 0 0 0 -0.4800 0.4700 0.0000 C 0 0 0 0 0 0 0.2200 -2.2400 0.0000 O 0 0 0 0 0 0 -1.8400 -1.6200 0.0000 C 0 0 0 0 0 0 -2.7500 -1.0800 0.0000 C 0 0 0 0 0 0 -3.6700 -1.6000 0.0000 C 0 0 0 0 0 0 -3.6800 -2.6800 0.0000 C 0 0 0 0 0 0 -2.7700 -3.2100 0.0000 C 0 0 0 0 0 0 -1.8400 -2.6900 0.0000 C 0 0 0 0 0 0 -4.6200 -3.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 14 2 0 6 7 1 0 7 8 1 0 7 13 2 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (2940) ST073119 > (2940) C18H17ClN2O2 > (2940) 328.797973632813 > (2940) > (2940) 37 > (2940) D > (2940) 9 > (2940) MyriaScreenII > (2940) http://myriascreen.com/ > (2940) N1(C(CC(C1)C(Nc1ccc(cc1)Cl)=O)=O)c1ccc(cc1)C > (2940) N-(4-chlorophenyl)[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carboxamide > (2940) 4 > (2940) 4 > (2940) 1 > (2940) -4.67324638366699 > (2940) 4.21098947525024 > (2940) 2 > (2940) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.1300 -0.8900 0.0000 N 0 0 0 0 0 0 -0.2400 -1.1400 0.0000 C 0 0 0 0 0 0 0.4300 -0.4800 0.0000 C 0 0 0 0 0 0 0.1900 0.4100 0.0000 C 0 0 0 0 0 0 0.8600 1.0700 0.0000 C 0 0 0 0 0 0 1.7500 0.8200 0.0000 N 0 0 0 0 0 0 2.4200 1.4700 0.0000 C 0 0 0 0 0 0 3.3100 1.2200 0.0000 C 0 0 0 0 0 0 3.9700 1.8700 0.0000 C 0 0 0 0 0 0 4.8600 1.6100 0.0000 Cl 0 0 0 0 0 0 3.7500 2.7800 0.0000 C 0 0 0 0 0 0 2.8400 3.0200 0.0000 C 0 0 0 0 0 0 2.1800 2.3700 0.0000 C 0 0 0 0 0 0 3.5400 0.3200 0.0000 C 0 0 0 0 0 0 0.6300 1.9700 0.0000 O 0 0 0 0 0 0 -0.7100 0.6700 0.0000 C 0 0 0 0 0 0 -0.0100 -2.0400 0.0000 O 0 0 0 0 0 0 -2.0700 -1.4200 0.0000 C 0 0 0 0 0 0 -2.0700 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0000 -3.0200 0.0000 C 0 0 0 0 0 0 -3.9200 -2.4900 0.0000 C 0 0 0 0 0 0 -3.9100 -1.4100 0.0000 C 0 0 0 0 0 0 -2.9800 -0.8800 0.0000 C 0 0 0 0 0 0 -4.8600 -3.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 M END > (2941) ST073121 > (2941) C19H19ClN2O2 > (2941) 342.824829101563 > (2941) > (2941) 37 > (2941) E > (2941) 9 > (2941) MyriaScreenII > (2941) http://myriascreen.com/ > (2941) N1(C(CC(C1)C(Nc1c(c(Cl)ccc1)C)=O)=O)c1ccc(cc1)C > (2941) N-(3-chloro-2-methylphenyl)[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carboxamid e > (2941) 4 > (2941) 4 > (2941) 1 > (2941) -4.89032459259033 > (2941) 4.66006326675415 > (2941) 2 > (2941) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1300 0.0900 0.0000 N 0 0 0 0 0 0 -1.8300 -0.8700 0.0000 C 0 0 0 0 0 0 -0.8300 -0.8700 0.0000 C 0 0 0 0 0 0 -0.5100 0.0900 0.0000 C 0 0 0 0 0 0 0.4400 0.4000 0.0000 C 0 0 0 0 0 0 1.1800 -0.2800 0.0000 N 0 0 0 0 0 0 2.1300 0.0400 0.0000 C 0 0 0 0 0 0 2.8700 -0.6400 0.0000 C 0 0 0 0 0 0 3.8200 -0.3400 0.0000 C 0 0 0 0 0 0 4.0400 0.6400 0.0000 C 0 0 0 0 0 0 3.2800 1.3100 0.0000 C 0 0 0 0 0 0 2.3400 1.0100 0.0000 C 0 0 0 0 0 0 4.9800 0.9500 0.0000 C 0 0 0 0 0 0 4.5700 -1.0100 0.0000 C 0 0 0 0 0 0 0.6400 1.3700 0.0000 O 0 0 0 0 0 0 -1.3300 0.6700 0.0000 C 0 0 0 0 0 0 -2.4200 -1.6800 0.0000 O 0 0 0 0 0 0 -3.0900 0.4000 0.0000 C 0 0 0 0 0 0 -3.2900 1.3700 0.0000 C 0 0 0 0 0 0 -4.2400 1.6800 0.0000 C 0 0 0 0 0 0 -4.9800 1.0100 0.0000 C 0 0 0 0 0 0 -4.7700 0.0300 0.0000 C 0 0 0 0 0 0 -3.8200 -0.2800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 13 1 0 11 12 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (2942) ST073125 > (2942) C19H20N2O2 > (2942) 308.380065917969 > (2942) > (2942) 37 > (2942) F > (2942) 9 > (2942) MyriaScreenII > (2942) http://myriascreen.com/ > (2942) N1(C(CC(C1)C(Nc1cc(C)c(cc1)C)=O)=O)c1ccccc1 > (2942) N-(3,4-dimethylphenyl)(5-oxo-1-phenylpyrrolidin-3-yl)carboxamide > (2942) 4 > (2942) 4 > (2942) 1 > (2942) -4.64413213729858 > (2942) 4.10975790023804 > (2942) 2 > (2942) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.7200 -1.4800 0.0000 N 0 0 0 0 0 0 -0.8200 -1.8800 0.0000 C 0 0 0 0 0 0 -0.1500 -1.1400 0.0000 C 0 0 0 0 0 0 -0.6500 -0.2800 0.0000 C 0 0 0 0 0 0 -0.2500 0.6400 0.0000 C 0 0 0 0 0 0 0.7400 0.7400 0.0000 N 0 0 0 0 0 0 1.1500 1.6600 0.0000 C 0 0 0 0 0 0 2.1400 1.7700 0.0000 C 0 0 0 0 0 0 2.7300 0.9700 0.0000 C 0 0 0 0 0 0 2.3300 0.0400 0.0000 O 0 0 0 0 0 0 3.7300 1.0700 0.0000 O 0 0 0 0 0 0 4.3200 0.2600 0.0000 C 0 0 0 0 0 0 2.5500 2.6800 0.0000 C 0 0 0 0 0 0 1.9600 3.4900 0.0000 C 0 0 0 0 0 0 0.9600 3.3800 0.0000 C 0 0 0 0 0 0 0.5600 2.4700 0.0000 C 0 0 0 0 0 0 -0.8400 1.4400 0.0000 O 0 0 0 0 0 0 -1.6300 -0.4900 0.0000 C 0 0 0 0 0 0 -0.6000 -2.8700 0.0000 O 0 0 0 0 0 0 -2.5900 -1.9900 0.0000 C 0 0 0 0 0 0 -2.5900 -2.9900 0.0000 C 0 0 0 0 0 0 -3.4600 -3.4900 0.0000 C 0 0 0 0 0 0 -4.3200 -2.9900 0.0000 C 0 0 0 0 0 0 -4.3200 -1.9900 0.0000 C 0 0 0 0 0 0 -3.4600 -1.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 20 1 0 2 3 1 0 2 19 2 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 17 2 0 6 7 1 0 7 8 2 0 7 16 1 0 8 9 1 0 8 13 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (2943) ST073126 > (2943) C19H18N2O4 > (2943) 338.363006591797 > (2943) > (2943) 37 > (2943) G > (2943) 9 > (2943) MyriaScreenII > (2943) http://myriascreen.com/ > (2943) N1(C(CC(C1)C(Nc1c(C(=O)OC)cccc1)=O)=O)c1ccccc1 > (2943) methyl 2-[(5-oxo-1-phenylpyrrolidin-3-yl)carbonylamino]benzoate > (2943) 6 > (2943) 4 > (2943) 3 > (2943) -4.49316263198853 > (2943) 3.43257212638855 > (2943) 4 > (2943) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.0300 -1.4800 0.0000 N 0 0 0 0 0 0 0.9400 -1.8800 0.0000 C 0 0 0 0 0 0 1.6100 -1.1400 0.0000 C 0 0 0 0 0 0 1.1100 -0.2800 0.0000 C 0 0 0 0 0 0 1.5100 0.6400 0.0000 C 0 0 0 0 0 0 2.5000 0.7500 0.0000 N 0 0 0 0 0 0 2.9000 1.6600 0.0000 C 0 0 0 0 0 0 3.8900 1.7700 0.0000 C 0 0 0 0 0 0 4.3000 2.6800 0.0000 C 0 0 0 0 0 0 3.7100 3.4900 0.0000 C 0 0 0 0 0 0 2.7100 3.3800 0.0000 C 0 0 0 0 0 0 2.3100 2.4700 0.0000 C 0 0 0 0 0 0 0.9200 1.4400 0.0000 O 0 0 0 0 0 0 0.1200 -0.4900 0.0000 C 0 0 0 0 0 0 1.1500 -2.8700 0.0000 O 0 0 0 0 0 0 -0.8300 -1.9900 0.0000 C 0 0 0 0 0 0 -1.7000 -1.4900 0.0000 C 0 0 0 0 0 0 -2.5700 -1.9900 0.0000 C 0 0 0 0 0 0 -2.5700 -2.9900 0.0000 C 0 0 0 0 0 0 -1.7000 -3.4900 0.0000 C 0 0 0 0 0 0 -0.8300 -2.9900 0.0000 C 0 0 0 0 0 0 -3.4400 -3.4900 0.0000 C 0 0 0 0 0 0 -4.3000 -2.9900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 16 1 0 2 3 1 0 2 15 2 0 3 4 1 0 4 5 1 0 4 14 1 0 5 6 1 0 5 13 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 M END > (2944) ST073127 > (2944) C19H20N2O2 > (2944) 308.380065917969 > (2944) > (2944) 37 > (2944) H > (2944) 9 > (2944) MyriaScreenII > (2944) http://myriascreen.com/ > (2944) N1(C(CC(C1)C(Nc1ccccc1)=O)=O)c1ccc(cc1)CC > (2944) [1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-N-benzamide > (2944) 4 > (2944) 4 > (2944) 1 > (2944) -4.67397880554199 > (2944) 4.21101570129395 > (2944) 2 > (2944) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.0800 0.0000 N 0 0 0 0 0 0 0.4500 -1.3200 0.0000 C 0 0 0 0 0 0 1.1200 -0.6700 0.0000 C 0 0 0 0 0 0 0.8800 0.2200 0.0000 C 0 0 0 0 0 0 1.5400 0.8600 0.0000 C 0 0 0 0 0 0 2.4300 0.6200 0.0000 N 0 0 0 0 0 0 3.0900 1.2700 0.0000 C 0 0 0 0 0 0 3.9700 1.0100 0.0000 C 0 0 0 0 0 0 4.6300 1.6600 0.0000 C 0 0 0 0 0 0 4.4100 2.5600 0.0000 C 0 0 0 0 0 0 3.5200 2.8100 0.0000 C 0 0 0 0 0 0 2.8600 2.1600 0.0000 C 0 0 0 0 0 0 5.0700 3.2000 0.0000 C 0 0 0 0 0 0 1.3100 1.7600 0.0000 O 0 0 0 0 0 0 -0.0100 0.4700 0.0000 C 0 0 0 0 0 0 0.6900 -2.2300 0.0000 O 0 0 0 0 0 0 -1.3600 -1.6100 0.0000 C 0 0 0 0 0 0 -2.2800 -1.0600 0.0000 C 0 0 0 0 0 0 -3.2000 -1.5900 0.0000 C 0 0 0 0 0 0 -3.2100 -2.6600 0.0000 C 0 0 0 0 0 0 -2.3000 -3.2000 0.0000 C 0 0 0 0 0 0 -1.3700 -2.6800 0.0000 C 0 0 0 0 0 0 -4.1400 -3.1900 0.0000 C 0 0 0 0 0 0 -5.0700 -2.6500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 14 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 M END > (2945) ST073128 > (2945) C20H22N2O2 > (2945) 322.406951904297 > (2945) > (2945) 37 > (2945) A > (2945) 10 > (2945) MyriaScreenII > (2945) http://myriascreen.com/ > (2945) N1(C(CC(C1)C(Nc1ccc(cc1)C)=O)=O)c1ccc(cc1)CC > (2945) [1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-N-(4-methylphenyl)carboxamide > (2945) 4 > (2945) 4 > (2945) 1 > (2945) -4.89294099807739 > (2945) 4.66909170150757 > (2945) 2 > (2945) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.8800 -1.0800 0.0000 N 0 0 0 0 0 0 0.0100 -1.3300 0.0000 C 0 0 0 0 0 0 0.6800 -0.6800 0.0000 C 0 0 0 0 0 0 0.4300 0.2200 0.0000 C 0 0 0 0 0 0 1.1000 0.8700 0.0000 C 0 0 0 0 0 0 1.9900 0.6200 0.0000 N 0 0 0 0 0 0 2.6600 1.2700 0.0000 C 0 0 0 0 0 0 3.5400 1.0200 0.0000 C 0 0 0 0 0 0 4.2000 1.6700 0.0000 C 0 0 0 0 0 0 3.9800 2.5700 0.0000 C 0 0 0 0 0 0 3.0800 2.8200 0.0000 C 0 0 0 0 0 0 2.4100 2.1700 0.0000 C 0 0 0 0 0 0 4.6400 3.2100 0.0000 C 0 0 0 0 0 0 5.5300 2.9600 0.0000 C 0 0 0 0 0 0 0.8700 1.7600 0.0000 O 0 0 0 0 0 0 -0.4600 0.4700 0.0000 C 0 0 0 0 0 0 0.2400 -2.2300 0.0000 O 0 0 0 0 0 0 -1.8200 -1.6100 0.0000 C 0 0 0 0 0 0 -2.7300 -1.0700 0.0000 C 0 0 0 0 0 0 -3.6500 -1.6000 0.0000 C 0 0 0 0 0 0 -3.6600 -2.6700 0.0000 C 0 0 0 0 0 0 -2.7500 -3.2100 0.0000 C 0 0 0 0 0 0 -1.8200 -2.6900 0.0000 C 0 0 0 0 0 0 -4.6000 -3.2000 0.0000 C 0 0 0 0 0 0 -5.5300 -2.6600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 1 0 M END > (2946) ST073129 > (2946) C21H24N2O2 > (2946) 336.433837890625 > (2946) > (2946) 37 > (2946) B > (2946) 10 > (2946) MyriaScreenII > (2946) http://myriascreen.com/ > (2946) N1(C(CC(C1)C(Nc1ccc(cc1)CC)=O)=O)c1ccc(cc1)CC > (2946) N-(4-ethylphenyl)[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]carboxamide > (2946) 4 > (2946) 4 > (2946) 1 > (2946) -5.12605714797974 > (2946) 5.17420053482056 > (2946) 2 > (2946) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.8800 -1.0800 0.0000 N 0 0 0 0 0 0 0.0100 -1.3200 0.0000 C 0 0 0 0 0 0 0.6800 -0.6700 0.0000 C 0 0 0 0 0 0 0.4400 0.2200 0.0000 C 0 0 0 0 0 0 1.1000 0.8700 0.0000 C 0 0 0 0 0 0 1.9900 0.6200 0.0000 N 0 0 0 0 0 0 2.6500 1.2700 0.0000 C 0 0 0 0 0 0 3.5400 1.0200 0.0000 C 0 0 0 0 0 0 4.2000 1.6700 0.0000 C 0 0 0 0 0 0 3.9700 2.5600 0.0000 C 0 0 0 0 0 0 3.0800 2.8200 0.0000 C 0 0 0 0 0 0 2.4200 2.1700 0.0000 C 0 0 0 0 0 0 4.6400 3.2100 0.0000 O 0 0 0 0 0 0 5.5300 2.9600 0.0000 C 0 0 0 0 0 0 0.8700 1.7600 0.0000 O 0 0 0 0 0 0 -0.4500 0.4700 0.0000 C 0 0 0 0 0 0 0.2400 -2.2300 0.0000 O 0 0 0 0 0 0 -1.8100 -1.6100 0.0000 C 0 0 0 0 0 0 -2.7400 -1.0700 0.0000 C 0 0 0 0 0 0 -3.6600 -1.6000 0.0000 C 0 0 0 0 0 0 -3.6600 -2.6700 0.0000 C 0 0 0 0 0 0 -2.7500 -3.2100 0.0000 C 0 0 0 0 0 0 -1.8200 -2.6800 0.0000 C 0 0 0 0 0 0 -4.6000 -3.2000 0.0000 C 0 0 0 0 0 0 -5.5300 -2.6500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 1 0 M END > (2947) ST073130 > (2947) C20H22N2O3 > (2947) 338.406372070313 > (2947) > (2947) 37 > (2947) C > (2947) 10 > (2947) MyriaScreenII > (2947) http://myriascreen.com/ > (2947) N1(C(CC(C1)C(Nc1ccc(cc1)OC)=O)=O)c1ccc(cc1)CC > (2947) [1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-N-(4-methoxyphenyl)carboxamide > (2947) 5 > (2947) 4 > (2947) 1 > (2947) -4.74591398239136 > (2947) 4.06690740585327 > (2947) 3 > (2947) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.3400 -0.2200 0.0000 N 0 0 0 0 0 0 -1.0400 -1.1800 0.0000 C 0 0 0 0 0 0 -0.0400 -1.1800 0.0000 C 0 0 0 0 0 0 0.2700 -0.2200 0.0000 C 0 0 0 0 0 0 1.2300 0.0900 0.0000 C 0 0 0 0 0 0 1.9700 -0.5900 0.0000 N 0 0 0 0 0 0 2.9300 -0.2700 0.0000 C 0 0 0 0 0 0 3.6600 -0.9500 0.0000 C 0 0 0 0 0 0 4.6100 -0.6500 0.0000 C 0 0 0 0 0 0 5.3500 -1.3100 0.0000 Cl 0 0 0 0 0 0 4.8200 0.3300 0.0000 C 0 0 0 0 0 0 4.0800 1.0100 0.0000 C 0 0 0 0 0 0 3.1200 0.7000 0.0000 C 0 0 0 0 0 0 3.4500 -1.9300 0.0000 C 0 0 0 0 0 0 1.4400 1.0600 0.0000 O 0 0 0 0 0 0 -0.5400 0.3600 0.0000 C 0 0 0 0 0 0 -1.6200 -1.9900 0.0000 O 0 0 0 0 0 0 -2.2900 0.0900 0.0000 C 0 0 0 0 0 0 -2.5000 1.0600 0.0000 C 0 0 0 0 0 0 -3.4500 1.3700 0.0000 C 0 0 0 0 0 0 -4.1900 0.7000 0.0000 C 0 0 0 0 0 0 -3.9800 -0.2800 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5900 0.0000 C 0 0 0 0 0 0 -5.1500 1.0100 0.0000 C 0 0 0 0 0 0 -5.3500 1.9900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 1 0 M END > (2948) ST073131 > (2948) C20H21ClN2O2 > (2948) 356.851715087891 > (2948) > (2948) 37 > (2948) D > (2948) 10 > (2948) MyriaScreenII > (2948) http://myriascreen.com/ > (2948) N1(C(CC(C1)C(Nc1c(c(Cl)ccc1)C)=O)=O)c1ccc(cc1)CC > (2948) N-(3-chloro-2-methylphenyl)[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]carboxamide > (2948) 4 > (2948) 4 > (2948) 1 > (2948) -5.11319446563721 > (2948) 5.1298394203186 > (2948) 2 > (2948) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.6600 -1.0800 0.0000 N 0 0 0 0 0 0 0.2300 -1.3200 0.0000 C 0 0 0 0 0 0 0.9000 -0.6800 0.0000 C 0 0 0 0 0 0 0.6600 0.2200 0.0000 C 0 0 0 0 0 0 1.3200 0.8700 0.0000 C 0 0 0 0 0 0 2.2100 0.6200 0.0000 N 0 0 0 0 0 0 2.8800 1.2700 0.0000 C 0 0 0 0 0 0 3.7600 1.0200 0.0000 C 0 0 0 0 0 0 4.4200 1.6700 0.0000 C 0 0 0 0 0 0 4.2000 2.5600 0.0000 C 0 0 0 0 0 0 3.3000 2.8200 0.0000 C 0 0 0 0 0 0 2.6400 2.1700 0.0000 C 0 0 0 0 0 0 4.8600 3.2100 0.0000 C 0 0 0 0 0 0 5.3100 1.4100 0.0000 C 0 0 0 0 0 0 1.0900 1.7600 0.0000 O 0 0 0 0 0 0 -0.2300 0.4700 0.0000 C 0 0 0 0 0 0 0.4600 -2.2300 0.0000 O 0 0 0 0 0 0 -1.5900 -1.6100 0.0000 C 0 0 0 0 0 0 -2.5100 -1.0700 0.0000 C 0 0 0 0 0 0 -3.4400 -1.6000 0.0000 C 0 0 0 0 0 0 -3.4400 -2.6700 0.0000 C 0 0 0 0 0 0 -2.5300 -3.2100 0.0000 C 0 0 0 0 0 0 -1.6000 -2.6900 0.0000 C 0 0 0 0 0 0 -4.3800 -3.2000 0.0000 C 0 0 0 0 0 0 -5.3100 -2.6600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 13 1 0 11 12 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 1 0 M END > (2949) ST073132 > (2949) C21H24N2O2 > (2949) 336.433837890625 > (2949) > (2949) 37 > (2949) E > (2949) 10 > (2949) MyriaScreenII > (2949) http://myriascreen.com/ > (2949) N1(C(CC(C1)C(Nc1cc(C)c(cc1)C)=O)=O)c1ccc(cc1)CC > (2949) N-(3,4-dimethylphenyl)[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]carboxamide > (2949) 4 > (2949) 4 > (2949) 1 > (2949) -5.13731479644775 > (2949) 5.2146782875061 > (2949) 2 > (2949) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.5500 -0.2200 0.0000 N 0 0 0 0 0 0 -1.2500 -1.1800 0.0000 C 0 0 0 0 0 0 -0.2500 -1.1800 0.0000 C 0 0 0 0 0 0 0.0600 -0.2200 0.0000 C 0 0 0 0 0 0 1.0200 0.0900 0.0000 C 0 0 0 0 0 0 1.7600 -0.5900 0.0000 N 0 0 0 0 0 0 2.7100 -0.2700 0.0000 C 0 0 0 0 0 0 3.4500 -0.9500 0.0000 C 0 0 0 0 0 0 4.4000 -0.6500 0.0000 C 0 0 0 0 0 0 4.6100 0.3300 0.0000 C 0 0 0 0 0 0 3.8700 1.0100 0.0000 C 0 0 0 0 0 0 2.9100 0.7000 0.0000 C 0 0 0 0 0 0 5.5600 0.6400 0.0000 C 0 0 0 0 0 0 5.1400 -1.3100 0.0000 Cl 0 0 0 0 0 0 1.2300 1.0600 0.0000 O 0 0 0 0 0 0 -0.7500 0.3600 0.0000 C 0 0 0 0 0 0 -1.8300 -1.9900 0.0000 O 0 0 0 0 0 0 -2.5000 0.0900 0.0000 C 0 0 0 0 0 0 -3.2400 -0.5900 0.0000 C 0 0 0 0 0 0 -4.1900 -0.2800 0.0000 C 0 0 0 0 0 0 -4.4000 0.7000 0.0000 C 0 0 0 0 0 0 -3.6600 1.3700 0.0000 C 0 0 0 0 0 0 -2.7100 1.0600 0.0000 C 0 0 0 0 0 0 -5.3600 1.0100 0.0000 C 0 0 0 0 0 0 -5.5600 1.9900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 13 1 0 11 12 2 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 24 25 1 0 M END > (2950) ST073133 > (2950) C20H21ClN2O2 > (2950) 356.851715087891 > (2950) > (2950) 37 > (2950) F > (2950) 10 > (2950) MyriaScreenII > (2950) http://myriascreen.com/ > (2950) N1(C(CC(C1)C(Nc1cc(Cl)c(cc1)C)=O)=O)c1ccc(cc1)CC > (2950) N-(3-chloro-4-methylphenyl)[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]carboxamide > (2950) 4 > (2950) 4 > (2950) 1 > (2950) -5.12392520904541 > (2950) 5.16689920425415 > (2950) 2 > (2950) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.6600 -0.8900 0.0000 N 0 0 0 0 0 0 0.2300 -1.1300 0.0000 C 0 0 0 0 0 0 0.9000 -0.4800 0.0000 C 0 0 0 0 0 0 0.6600 0.4100 0.0000 C 0 0 0 0 0 0 1.3100 1.0600 0.0000 C 0 0 0 0 0 0 2.2000 0.8200 0.0000 N 0 0 0 0 0 0 2.8700 1.4600 0.0000 C 0 0 0 0 0 0 3.7600 1.2100 0.0000 C 0 0 0 0 0 0 4.4100 1.8600 0.0000 C 0 0 0 0 0 0 4.1900 2.7600 0.0000 C 0 0 0 0 0 0 3.3000 3.0000 0.0000 C 0 0 0 0 0 0 2.6300 2.3600 0.0000 C 0 0 0 0 0 0 5.2900 1.6000 0.0000 C 0 0 0 0 0 0 1.0900 1.9600 0.0000 O 0 0 0 0 0 0 -0.2300 0.6600 0.0000 C 0 0 0 0 0 0 0.4600 -2.0300 0.0000 O 0 0 0 0 0 0 -1.5900 -1.4100 0.0000 C 0 0 0 0 0 0 -1.6000 -2.4900 0.0000 C 0 0 0 0 0 0 -2.5200 -3.0000 0.0000 C 0 0 0 0 0 0 -3.4400 -2.4700 0.0000 C 0 0 0 0 0 0 -3.4200 -1.4000 0.0000 C 0 0 0 0 0 0 -2.5000 -0.8700 0.0000 C 0 0 0 0 0 0 -4.3700 -3.0000 0.0000 C 0 0 0 0 0 0 -5.2900 -2.4600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 14 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 23 24 1 0 M END > (2951) ST073136 > (2951) C20H22N2O2 > (2951) 322.406951904297 > (2951) > (2951) 37 > (2951) G > (2951) 10 > (2951) MyriaScreenII > (2951) http://myriascreen.com/ > (2951) N1(C(CC(C1)C(Nc1cc(C)ccc1)=O)=O)c1ccc(cc1)CC > (2951) [1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-N-(3-methylphenyl)carboxamide > (2951) 4 > (2951) 4 > (2951) 1 > (2951) -4.92126321792603 > (2951) 4.76674032211304 > (2951) 2 > (2951) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.2200 -0.8900 0.0000 N 0 0 0 0 0 0 0.6800 -1.1300 0.0000 C 0 0 0 0 0 0 1.3500 -0.4800 0.0000 C 0 0 0 0 0 0 1.1000 0.4100 0.0000 C 0 0 0 0 0 0 1.7600 1.0600 0.0000 C 0 0 0 0 0 0 2.6600 0.8200 0.0000 N 0 0 0 0 0 0 3.3200 1.4700 0.0000 C 0 0 0 0 0 0 4.2000 1.2100 0.0000 C 0 0 0 0 0 0 4.4300 0.3200 0.0000 O 0 0 0 0 0 0 3.7700 -0.3200 0.0000 C 0 0 0 0 0 0 4.8700 1.8600 0.0000 C 0 0 0 0 0 0 4.6400 2.7600 0.0000 C 0 0 0 0 0 0 3.7500 3.0100 0.0000 C 0 0 0 0 0 0 3.0800 2.3600 0.0000 C 0 0 0 0 0 0 1.5400 1.9600 0.0000 O 0 0 0 0 0 0 0.2100 0.6700 0.0000 C 0 0 0 0 0 0 0.9100 -2.0400 0.0000 O 0 0 0 0 0 0 -1.1500 -1.4200 0.0000 C 0 0 0 0 0 0 -2.0700 -0.8700 0.0000 C 0 0 0 0 0 0 -2.9900 -1.4000 0.0000 C 0 0 0 0 0 0 -3.0000 -2.4700 0.0000 C 0 0 0 0 0 0 -2.0900 -3.0100 0.0000 C 0 0 0 0 0 0 -1.1500 -2.4900 0.0000 C 0 0 0 0 0 0 -3.9400 -3.0000 0.0000 C 0 0 0 0 0 0 -4.8700 -2.4600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 2 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 1 0 M END > (2952) ST073137 > (2952) C20H22N2O3 > (2952) 338.406372070313 > (2952) > (2952) 37 > (2952) H > (2952) 10 > (2952) MyriaScreenII > (2952) http://myriascreen.com/ > (2952) N1(C(CC(C1)C(Nc1c(OC)cccc1)=O)=O)c1ccc(cc1)CC > (2952) [1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-N-(2-methoxyphenyl)carboxamide > (2952) 5 > (2952) 4 > (2952) 2 > (2952) -4.72841119766235 > (2952) 4.02834129333496 > (2952) 3 > (2952) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.8800 -1.5400 0.0000 N 0 0 0 0 0 0 0.0100 -1.7800 0.0000 C 0 0 0 0 0 0 0.6800 -1.1300 0.0000 C 0 0 0 0 0 0 0.4400 -0.2300 0.0000 C 0 0 0 0 0 0 1.1000 0.4200 0.0000 C 0 0 0 0 0 0 1.9900 0.1800 0.0000 N 0 0 0 0 0 0 2.6600 0.8300 0.0000 C 0 0 0 0 0 0 3.5500 0.5700 0.0000 C 0 0 0 0 0 0 4.2100 1.2200 0.0000 C 0 0 0 0 0 0 3.9800 2.1200 0.0000 C 0 0 0 0 0 0 4.6500 2.7700 0.0000 C 0 0 0 0 0 0 4.4200 3.6700 0.0000 O 0 0 0 0 0 0 5.5500 2.5200 0.0000 C 0 0 0 0 0 0 3.0900 2.3700 0.0000 C 0 0 0 0 0 0 2.4200 1.7200 0.0000 C 0 0 0 0 0 0 0.8700 1.3200 0.0000 O 0 0 0 0 0 0 -0.4500 0.0300 0.0000 C 0 0 0 0 0 0 0.2400 -2.6900 0.0000 O 0 0 0 0 0 0 -1.8200 -2.0700 0.0000 C 0 0 0 0 0 0 -1.8200 -3.1400 0.0000 C 0 0 0 0 0 0 -2.7600 -3.6700 0.0000 C 0 0 0 0 0 0 -3.6700 -3.1300 0.0000 C 0 0 0 0 0 0 -3.6700 -2.0500 0.0000 C 0 0 0 0 0 0 -2.7400 -1.5200 0.0000 C 0 0 0 0 0 0 -4.6100 -3.6600 0.0000 C 0 0 0 0 0 0 -5.5500 -3.1100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 19 1 0 2 3 1 0 2 18 2 0 3 4 1 0 4 5 1 0 4 17 1 0 5 6 1 0 5 16 2 0 6 7 1 0 7 8 2 0 7 15 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 14 1 0 11 12 2 0 11 13 1 0 14 15 2 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 22 25 1 0 23 24 1 0 25 26 1 0 M END > (2953) ST073139 > (2953) C21H22N2O3 > (2953) 350.417358398438 > (2953) > (2953) 37 > (2953) A > (2953) 11 > (2953) MyriaScreenII > (2953) http://myriascreen.com/ > (2953) N1(C(CC(C1)C(Nc1ccc(C(=O)C)cc1)=O)=O)c1ccc(cc1)CC > (2953) N-(4-acetylphenyl)[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]carboxamide > (2953) 5 > (2953) 4 > (2953) 1 > (2953) -4.75433588027954 > (2953) 3.84855890274048 > (2953) 3 > (2953) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -3.7500 0.7000 0.0000 C 0 0 0 0 0 0 -3.7600 -0.3100 0.0000 C 0 0 0 0 0 0 -2.8900 -0.8100 0.0000 C 0 0 0 0 0 0 -2.0300 -0.3100 0.0000 C 0 0 0 0 0 0 -2.0300 0.7000 0.0000 C 0 0 0 0 0 0 -2.8900 1.2000 0.0000 C 0 0 0 0 0 0 -1.0700 1.0100 0.0000 C 0 0 0 0 0 0 -0.4800 0.2000 0.0000 C 0 0 0 0 0 0 -1.0700 -0.6200 0.0000 N 0 0 0 0 0 0 -0.7600 -1.5700 0.0000 C 0 0 0 0 0 0 -1.4300 -2.3100 0.0000 O 0 0 0 0 0 0 0.2200 -1.7800 0.0000 C 0 0 0 0 0 0 0.5300 -2.7300 0.0000 C 0 0 0 0 0 0 0.5200 0.2000 0.0000 O 0 0 0 0 0 0 -1.5800 1.8800 0.0000 S 0 0 0 0 0 0 -0.9100 2.6300 0.0000 C 0 0 0 0 0 0 0.0200 2.2200 0.0000 C 0 0 0 0 0 0 -0.0900 1.2200 0.0000 N 0 0 0 0 0 0 0.8700 0.9700 0.0000 C 0 0 0 0 0 0 1.1300 0.0100 0.0000 C 0 0 0 0 0 0 2.0900 -0.2500 0.0000 C 0 0 0 0 0 0 2.7900 0.4600 0.0000 C 0 0 0 0 0 0 2.5200 1.4200 0.0000 C 0 0 0 0 0 0 1.5700 1.6700 0.0000 C 0 0 0 0 0 0 3.2300 2.1300 0.0000 Cl 0 0 0 0 0 0 3.7600 0.2100 0.0000 C 0 0 0 0 0 0 0.8800 2.7300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 15 1 0 7 18 1 0 8 9 1 0 8 14 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 27 2 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 26 1 0 23 24 2 0 23 25 1 0 M END > (2954) ST073181 > (2954) C20H17ClN2O3S > (2954) 400.885345458984 > (2954) > (2954) 37 > (2954) B > (2954) 11 > (2954) MyriaScreenII > (2954) http://myriascreen.com/ > (2954) c1ccc2N(C(=O)CC)C(C3(N(C(CS3)=O)c3ccc(c(c3)Cl)C)c2c1)=O > (2954) 3-(3-chloro-4-methylphenyl)-6-propanoylspiro[1,3-thiazolidine-2,3'-indoline]-4 ,7-dione > (2954) 5 > (2954) 4 > (2954) 1 > (2954) -4.64727401733398 > (2954) 2.68783092498779 > (2954) 3 > (2954) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.1200 -0.7500 0.0000 C 0 0 0 0 0 0 -0.7700 -1.5100 0.0000 C 0 0 0 0 0 0 -0.6600 -1.8500 0.0000 O 0 0 0 0 0 0 -1.7600 -1.3200 0.0000 N 0 0 0 0 0 0 -0.4700 0.2000 0.0000 C 0 0 0 0 0 0 0.1800 0.9600 0.0000 O 0 0 0 0 0 0 -1.4500 0.3700 0.0000 N 0 0 0 0 0 0 0.4400 -1.5600 0.0000 C 0 0 0 0 0 0 0.0000 -2.4700 0.0000 C 0 0 0 0 0 0 0.5700 -3.3100 0.0000 C 0 0 0 0 0 0 1.5700 -3.2200 0.0000 C 0 0 0 0 0 0 2.0000 -2.3200 0.0000 C 0 0 0 0 0 0 1.4300 -1.5000 0.0000 C 0 0 0 0 0 0 0.8100 -0.4100 0.0000 C 0 0 0 0 0 0 1.8100 -0.4100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 1 14 1 0 2 3 2 0 2 4 1 0 5 6 2 0 5 7 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 M END > (2955) ST073190 > (2955) C11H14N2O2 > (2955) 206.244445800781 > (2955) H2O > (2955) 37 > (2955) C > (2955) 11 > (2955) MyriaScreenII > (2955) http://myriascreen.com/ > (2955) C(C(=O)N)(C(=O)N)(c1ccccc1)CC > (2955) ethylphenylmethane-1,1-dicarboxamide > (2955) 4 > (2955) 4 > (2955) 3 > (2955) -2.41363072395325 > (2955) -0.586762309074402 > (2955) 2 > (2955) 4 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.2700 -0.8800 0.0000 C 0 0 0 0 0 0 -2.1000 -1.3500 0.0000 C 0 0 0 0 0 0 -2.1000 -2.3200 0.0000 C 0 0 0 0 0 0 -1.2700 -2.8100 0.0000 N 0 0 0 0 0 0 -0.4300 -2.3200 0.0000 C 0 0 0 0 0 0 -0.4300 -1.3500 0.0000 C 0 0 0 0 0 0 0.4400 -0.8800 0.0000 C 0 0 0 0 0 0 1.2500 -1.3500 0.0000 O 0 0 0 0 0 0 2.1000 -0.8800 0.0000 C 0 0 0 0 0 0 2.9400 -1.3500 0.0000 C 0 0 0 0 0 0 3.7900 -0.8800 0.0000 C 0 0 0 0 0 0 0.4400 0.1100 0.0000 O 0 0 0 0 0 0 0.4400 -2.8300 0.0000 C 0 0 0 0 0 0 -2.9300 -2.8100 0.0000 C 0 0 0 0 0 0 -3.7900 -2.3200 0.0000 C 0 0 0 0 0 0 -3.7900 -1.3500 0.0000 C 0 0 0 0 0 0 -2.9300 -0.8800 0.0000 C 0 0 0 0 0 0 -2.9300 0.1100 0.0000 O 0 0 0 0 0 0 -1.2700 0.9100 0.0000 C 0 0 0 0 0 0 -0.4300 1.3900 0.0000 C 0 0 0 0 0 0 -0.4300 2.3400 0.0000 C 0 0 0 0 0 0 -1.2700 2.8300 0.0000 C 0 0 0 0 0 0 -2.1000 2.3400 0.0000 C 0 0 0 0 0 0 -2.1000 1.3900 0.0000 C 0 0 0 0 0 0 0.4400 2.7900 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 1 0 2 3 2 0 2 17 1 0 3 4 1 0 3 14 1 0 4 5 1 0 5 6 2 0 5 13 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 1 0 9 10 1 0 10 11 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 21 25 1 0 22 23 2 0 23 24 1 0 M END > (2956) ST073202 > (2956) C20H22FNO3 > (2956) 343.398010253906 > (2956) > (2956) 37 > (2956) D > (2956) 11 > (2956) MyriaScreenII > (2956) http://myriascreen.com/ > (2956) C=12C(C(=C(C)NC1CCCC2=O)C(OCCC)=O)c1cc(ccc1)F > (2956) propyl 4-(3-fluorophenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carbo xylate > (2956) 4 > (2956) 4 > (2956) 5 > (2956) -4.8998498916626 > (2956) 4.69637680053711 > (2956) 3 > (2956) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -2.1100 -0.8900 0.0000 C 0 0 0 0 0 0 -2.9500 -1.3600 0.0000 C 0 0 0 0 0 0 -2.9500 -2.3300 0.0000 C 0 0 0 0 0 0 -2.1100 -2.8300 0.0000 N 0 0 0 0 0 0 -1.2700 -2.3300 0.0000 C 0 0 0 0 0 0 -1.2700 -1.3600 0.0000 C 0 0 0 0 0 0 -0.4000 -0.8900 0.0000 C 0 0 0 0 0 0 0.4100 -1.3600 0.0000 O 0 0 0 0 0 0 1.2700 -0.8900 0.0000 C 0 0 0 0 0 0 2.1200 -1.3600 0.0000 C 0 0 0 0 0 0 2.9700 -0.8900 0.0000 C 0 0 0 0 0 0 3.8000 -1.3600 0.0000 C 0 0 0 0 0 0 4.6400 -0.8900 0.0000 C 0 0 0 0 0 0 -0.4000 0.1100 0.0000 O 0 0 0 0 0 0 -0.4000 -2.8400 0.0000 C 0 0 0 0 0 0 -3.7800 -2.8300 0.0000 C 0 0 0 0 0 0 -4.6400 -2.3300 0.0000 C 0 0 0 0 0 0 -4.6400 -1.3600 0.0000 C 0 0 0 0 0 0 -3.7800 -0.8900 0.0000 C 0 0 0 0 0 0 -3.7800 0.1100 0.0000 O 0 0 0 0 0 0 -2.1100 0.9100 0.0000 C 0 0 0 0 0 0 -1.2700 1.4000 0.0000 C 0 0 0 0 0 0 -1.2700 2.3500 0.0000 C 0 0 0 0 0 0 -2.1100 2.8400 0.0000 C 0 0 0 0 0 0 -2.9500 2.3500 0.0000 C 0 0 0 0 0 0 -2.9500 1.4000 0.0000 C 0 0 0 0 0 0 -0.4200 0.9300 0.0000 O 0 0 0 0 0 0 0.4000 1.4600 0.0000 C 0 0 0 0 0 0 1.2700 0.9900 0.0000 C 0 0 0 0 0 0 2.1200 1.5200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 1 0 2 3 2 0 2 19 1 0 3 4 1 0 3 16 1 0 4 5 1 0 5 6 2 0 5 15 1 0 6 7 1 0 7 8 1 0 7 14 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 21 22 1 0 21 26 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (2957) ST073234 > (2957) C25H33NO4 > (2957) 411.541351318359 > (2957) > (2957) 37 > (2957) E > (2957) 11 > (2957) MyriaScreenII > (2957) http://myriascreen.com/ > (2957) C=12C(c3c(cccc3)OCCC)C(=C(C)NC1CCCC2=O)C(OCCCCC)=O > (2957) pentyl 2-methyl-5-oxo-4-(2-propoxyphenyl)-1,4,6,7,8-pentahydroquinoline-3-carb oxylate > (2957) 5 > (2957) 3 > (2957) 10 > (2957) -5.95936346054077 > (2957) 6.80039119720459 > (2957) 4 > (2957) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -1.7100 -0.8300 0.0000 C 0 0 0 0 0 0 -2.5400 -1.3000 0.0000 C 0 0 0 0 0 0 -2.5400 -2.2700 0.0000 C 0 0 0 0 0 0 -1.7100 -2.7700 0.0000 N 0 0 0 0 0 0 -0.8700 -2.2700 0.0000 C 0 0 0 0 0 0 -0.8700 -1.3000 0.0000 C 0 0 0 0 0 0 -0.0200 -0.8300 0.0000 C 0 0 0 0 0 0 0.8000 -1.3000 0.0000 O 0 0 0 0 0 0 1.6400 -0.8300 0.0000 C 0 0 0 0 0 0 2.4800 -1.3400 0.0000 C 0 0 0 0 0 0 2.4700 -2.3400 0.0000 C 0 0 0 0 0 0 3.3100 -2.8700 0.0000 C 0 0 0 0 0 0 4.1900 -2.3900 0.0000 C 0 0 0 0 0 0 4.2200 -1.3900 0.0000 C 0 0 0 0 0 0 3.3600 -0.8700 0.0000 C 0 0 0 0 0 0 -0.0200 0.1700 0.0000 O 0 0 0 0 0 0 -0.0200 -2.7800 0.0000 C 0 0 0 0 0 0 -3.3800 -2.7700 0.0000 C 0 0 0 0 0 0 -4.2200 -2.2700 0.0000 C 0 0 0 0 0 0 -4.2200 -1.3000 0.0000 C 0 0 0 0 0 0 -3.3800 -0.8300 0.0000 C 0 0 0 0 0 0 -3.3800 0.1700 0.0000 O 0 0 0 0 0 0 -1.7100 0.9500 0.0000 C 0 0 0 0 0 0 -0.8700 1.4300 0.0000 C 0 0 0 0 0 0 -0.8700 2.3800 0.0000 C 0 0 0 0 0 0 -1.7100 2.8700 0.0000 C 0 0 0 0 0 0 -2.5400 2.3800 0.0000 C 0 0 0 0 0 0 -2.5400 1.4300 0.0000 C 0 0 0 0 0 0 -0.0100 2.8500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 2 0 2 21 1 0 3 4 1 0 3 18 1 0 4 5 1 0 5 6 2 0 5 17 1 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 23 24 1 0 23 28 2 0 24 25 2 0 25 26 1 0 25 29 1 0 26 27 2 0 27 28 1 0 M END > (2958) ST073257 > (2958) C24H22ClNO3 > (2958) 407.896331787109 > (2958) > (2958) 37 > (2958) F > (2958) 11 > (2958) MyriaScreenII > (2958) http://myriascreen.com/ > (2958) C=12C(C(=C(C)NC1CCCC2=O)C(OCc1ccccc1)=O)c1cc(ccc1)Cl > (2958) phenylmethyl 4-(3-chlorophenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3 -carboxylate > (2958) 4 > (2958) 3 > (2958) 4 > (2958) -5.68406391143799 > (2958) 6.2153844833374 > (2958) 3 > (2958) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.6700 0.3800 0.0000 C 0 0 0 0 0 0 0.3200 0.3800 0.0000 C 0 0 0 0 0 0 0.8100 -0.5000 0.0000 C 0 0 0 0 0 0 1.8100 -0.5100 0.0000 C 0 0 0 0 0 0 2.3200 0.3600 0.0000 C 0 0 0 0 0 0 1.8300 1.2300 0.0000 C 0 0 0 0 0 0 0.8300 1.2400 0.0000 C 0 0 0 0 0 0 3.3200 0.3600 0.0000 N 0 0 0 0 0 0 3.8200 -0.4800 0.0000 C 0 0 0 0 0 0 4.8100 -0.4600 0.0000 C 0 0 0 0 0 0 3.2500 -1.3500 0.0000 O 0 0 0 0 0 0 -1.2400 -0.4300 0.0000 O 0 0 0 0 0 0 -2.2100 -0.1500 0.0000 C 0 0 0 0 0 0 -2.2100 0.8500 0.0000 C 0 0 0 0 0 0 -1.3000 1.1800 0.0000 N 0 0 0 0 0 0 -3.0700 1.3500 0.0000 C 0 0 0 0 0 0 -3.9400 0.8500 0.0000 C 0 0 0 0 0 0 -3.9400 -0.1500 0.0000 C 0 0 0 0 0 0 -3.0700 -0.6500 0.0000 C 0 0 0 0 0 0 -4.8100 1.3500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 15 2 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 11 2 0 12 13 1 0 13 14 2 0 13 19 1 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (2959) ST073269 > (2959) C15H11ClN2O2 > (2959) 286.717315673828 > (2959) > (2959) 37 > (2959) G > (2959) 11 > (2959) MyriaScreenII > (2959) http://myriascreen.com/ > (2959) c1(c2ccc(NC(C)=O)cc2)oc2ccc(cc2n1)Cl > (2959) N-[4-(5-chlorobenzoxazol-2-yl)phenyl]acetamide > (2959) 4 > (2959) 4 > (2959) 0 > (2959) -4.23171186447144 > (2959) 3.38003921508789 > (2959) 2 > (2959) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -2.1100 -0.8800 0.0000 C 0 0 0 0 0 0 -2.9500 -1.3600 0.0000 C 0 0 0 0 0 0 -2.9500 -2.3300 0.0000 C 0 0 0 0 0 0 -2.1100 -2.8300 0.0000 N 0 0 0 0 0 0 -1.2700 -2.3300 0.0000 C 0 0 0 0 0 0 -1.2700 -1.3600 0.0000 C 0 0 0 0 0 0 -0.4100 -0.8800 0.0000 C 0 0 0 0 0 0 0.4200 -1.3600 0.0000 O 0 0 0 0 0 0 1.2600 -0.8800 0.0000 C 0 0 0 0 0 0 2.1100 -1.3600 0.0000 C 0 0 0 0 0 0 2.9500 -0.8800 0.0000 C 0 0 0 0 0 0 3.7800 -1.3600 0.0000 C 0 0 0 0 0 0 4.6300 -0.8800 0.0000 C 0 0 0 0 0 0 -0.4100 0.1200 0.0000 O 0 0 0 0 0 0 -0.4100 -2.8400 0.0000 C 0 0 0 0 0 0 -3.7800 -2.8300 0.0000 C 0 0 0 0 0 0 -4.6300 -2.3300 0.0000 C 0 0 0 0 0 0 -4.6300 -1.3600 0.0000 C 0 0 0 0 0 0 -3.7800 -0.8800 0.0000 C 0 0 0 0 0 0 -3.7800 0.1200 0.0000 O 0 0 0 0 0 0 -2.1100 0.9100 0.0000 C 0 0 0 0 0 0 -1.2700 1.3900 0.0000 C 0 0 0 0 0 0 -1.2700 2.3400 0.0000 C 0 0 0 0 0 0 -2.1100 2.8400 0.0000 C 0 0 0 0 0 0 -2.9500 2.3400 0.0000 C 0 0 0 0 0 0 -2.9500 1.3900 0.0000 C 0 0 0 0 0 0 -0.4000 2.8100 0.0000 Cl 0 0 0 0 0 0 -0.4100 0.9300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 1 0 2 3 2 0 2 19 1 0 3 4 1 0 3 16 1 0 4 5 1 0 5 6 2 0 5 15 1 0 6 7 1 0 7 8 1 0 7 14 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 21 22 1 0 21 26 2 0 22 23 2 0 22 28 1 0 23 24 1 0 23 27 1 0 24 25 2 0 25 26 1 0 M END > (2960) ST073274 > (2960) C22H25Cl2NO3 > (2960) 422.350830078125 > (2960) > (2960) 37 > (2960) H > (2960) 11 > (2960) MyriaScreenII > (2960) http://myriascreen.com/ > (2960) C=12C(C(=C(C)NC1CCCC2=O)C(OCCCCC)=O)c1c(c(ccc1)Cl)Cl > (2960) pentyl 4-(2,3-dichlorophenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-c arboxylate > (2960) 4 > (2960) 3 > (2960) 7 > (2960) -5.84009504318237 > (2960) 6.79885339736938 > (2960) 3 > (2960) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1100 -0.9700 0.0000 C 0 0 0 0 0 0 -2.1100 -1.9500 0.0000 O 0 0 0 0 0 0 -1.2600 -0.4900 0.0000 N 0 0 0 0 0 0 -1.2600 0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 0.9700 0.0000 C 0 0 0 0 0 0 0.4200 0.4900 0.0000 N 0 0 0 0 0 0 0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 1.2600 0.9700 0.0000 S 0 0 0 0 0 0 1.2600 1.9500 0.0000 O 0 0 0 0 0 0 1.2600 0.0000 0.0000 O 0 0 0 0 0 0 2.1100 0.4900 0.0000 C 0 0 0 0 0 0 2.9500 0.9700 0.0000 C 0 0 0 0 0 0 3.7900 0.4900 0.0000 C 0 0 0 0 0 0 3.7900 -0.4900 0.0000 C 0 0 0 0 0 0 2.9500 -0.9700 0.0000 C 0 0 0 0 0 0 2.1100 -0.4900 0.0000 C 0 0 0 0 0 0 4.6300 -0.9700 0.0000 Cl 0 0 0 0 0 0 4.6300 0.9700 0.0000 Cl 0 0 0 0 0 0 -2.9500 -0.4900 0.0000 C 0 0 0 0 0 0 -3.7900 -0.9700 0.0000 O 0 0 0 0 0 0 -4.6300 -0.4900 0.0000 C 0 0 0 0 0 0 -4.6300 0.4900 0.0000 C 0 0 0 0 0 0 -2.9500 0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 20 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 9 1 0 7 8 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 18 1 0 16 17 2 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (2961) R600725 > (2961) C15H14Cl2N2O4S > (2961) 389.258636474609 > (2961) > (2961) 38 > (2961) A > (2961) 2 > (2961) MyriaScreenII > (2961) http://myriascreen.com/ > (2961) C(=O)(N1CCN(CC1)S(=O)(=O)c1cc(c(cc1)Cl)Cl)c1occc1 > (2961) 4-[(3,4-dichlorophenyl)sulfonyl]piperazinyl 2-furyl ketone > (2961) 6 > (2961) 4 > (2961) 2 > (2961) -4.30411720275879 > (2961) 2.37788248062134 > (2961) 4 > (2961) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.9300 0.4800 0.0000 N 0 0 0 0 0 0 -2.9300 -0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9700 0.0000 N 0 0 0 0 0 0 -1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 1.9400 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 1.2600 -0.9700 0.0000 S 0 0 0 0 0 0 2.1000 -0.4800 0.0000 C 0 0 0 0 0 0 2.9300 -0.9700 0.0000 C 0 0 0 0 0 0 3.7700 -0.4800 0.0000 C 0 0 0 0 0 0 2.9300 -1.9400 0.0000 O 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 2.1000 0.4800 0.0000 C 0 0 0 0 0 0 1.2600 1.9400 0.0000 O 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 C 0 0 0 0 0 0 -3.7700 -0.9700 0.0000 O 0 0 0 0 0 0 -3.7700 0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 16 17 1 0 16 18 2 0 M END > (2962) R601330 > (2962) C12H14N4O4S > (2962) 310.333709716797 > (2962) > (2962) 38 > (2962) B > (2962) 2 > (2962) MyriaScreenII > (2962) http://myriascreen.com/ > (2962) n1(c(n(c2c(c1=O)n(c(n2)SCC(C)=O)C(C)=O)C)=O)C > (2962) 7-acetyl-1,3-dimethyl-2,6-dioxo-8-(2-oxopropylthio)-1,3,7-trihydropurine > (2962) 8 > (2962) 4 > (2962) 3 > (2962) -3.16825008392334 > (2962) -0.636622071266174 > (2962) 4 > (2962) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.8300 -1.2000 0.0000 C 0 0 0 0 0 0 0.8300 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 -0.2400 0.0000 N 0 0 0 0 0 0 -0.8300 -1.2000 0.0000 C 0 0 0 0 0 0 0.0000 -1.6800 0.0000 N 0 0 0 0 0 0 -1.6600 -1.6800 0.0000 N 0 0 0 0 0 0 -2.4900 -1.2000 0.0000 C 0 0 0 0 0 0 -3.3200 -1.6800 0.0000 C 0 0 0 0 0 0 0.0000 1.2000 0.0000 N 0 0 0 0 0 0 -0.8300 1.6800 0.0000 C 0 0 0 0 0 0 -1.6600 1.2000 0.0000 C 0 0 0 0 0 0 2.4900 -0.2400 0.0000 C 0 0 0 0 0 0 2.4900 -1.2000 0.0000 N 0 0 0 0 0 0 1.6600 -1.6800 0.0000 N 0 0 0 0 0 0 3.3200 0.2400 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 15 2 0 2 3 1 0 2 13 1 0 3 4 2 0 3 10 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 13 14 2 0 13 16 1 0 14 15 1 0 M END > (2963) R602205 > (2963) C8H13N7S > (2963) 239.304397583008 > (2963) > (2963) 38 > (2963) C > (2963) 2 > (2963) MyriaScreenII > (2963) http://myriascreen.com/ > (2963) c12n(c(nc(n1)NCC)NCC)c(nn2)S > (2963) 5,7-bis(ethylamino)-1,2,4-triazolo[4,3-a]1,3,5-triazine-3-thiol > (2963) 7 > (2963) 4 > (2963) 3 > (2963) -3.12473106384277 > (2963) 0.798597395420074 > (2963) 0 > (2963) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.9700 0.0000 N 0 0 0 0 0 0 -0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 N 0 0 0 0 0 0 0.8400 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 1.6800 -1.9400 0.0000 C 0 0 0 0 0 0 2.5200 -2.4200 0.0000 C 0 0 0 0 0 0 3.3500 -1.9400 0.0000 C 0 0 0 0 0 0 3.3500 -0.9700 0.0000 C 0 0 0 0 0 0 2.5200 -0.4900 0.0000 C 0 0 0 0 0 0 4.1900 -2.4200 0.0000 Cl 0 0 0 0 0 0 -1.6800 0.9700 0.0000 C 0 0 0 0 0 0 -2.5200 0.4900 0.0000 C 0 0 0 0 0 0 -3.3500 0.9700 0.0000 C 0 0 0 0 0 0 -3.3500 1.9400 0.0000 C 0 0 0 0 0 0 -2.5200 2.4200 0.0000 C 0 0 0 0 0 0 -1.6800 1.9400 0.0000 C 0 0 0 0 0 0 -0.8400 2.4200 0.0000 C 0 0 0 0 0 0 -4.1900 0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 13 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (2964) R602736 > (2964) C17H15ClN2S > (2964) 314.838287353516 > (2964) > (2964) 38 > (2964) D > (2964) 2 > (2964) MyriaScreenII > (2964) http://myriascreen.com/ > (2964) [nH]1c(n(cc1c1ccc(cc1)Cl)c1cc(ccc1C)C)=S > (2964) 1-(2,5-dimethylphenyl)-4-(4-chlorophenyl)-4-imidazoline-2-thione > (2964) 2 > (2964) 4 > (2964) 0 > (2964) -5.00067090988159 > (2964) 5.34583616256714 > (2964) 0 > (2964) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.6600 0.7200 0.0000 S 0 0 0 0 0 0 -2.4900 1.2000 0.0000 C 0 0 0 0 0 0 -2.4900 2.1600 0.0000 C 0 0 0 0 0 0 -0.8300 2.1600 0.0000 N 0 0 0 0 0 0 -0.8300 1.2000 0.0000 C 0 0 0 0 0 0 0.0000 0.7200 0.0000 N 0 0 0 0 0 0 0.8300 1.2000 0.0000 C 0 0 0 0 0 0 1.6600 0.7200 0.0000 N 0 0 0 0 0 0 2.4900 1.1900 0.0000 C 0 0 0 0 0 0 0.8300 2.1600 0.0000 O 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7200 0.0000 C 0 0 0 0 0 0 -0.8400 -1.6800 0.0000 C 0 0 0 0 0 0 -0.0100 -2.1600 0.0000 C 0 0 0 0 0 0 0.8300 -1.6800 0.0000 C 0 0 0 0 0 0 0.8300 -0.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 7 10 2 0 8 9 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (2965) R602779 > (2965) C11H13N3OS > (2965) 235.309844970703 > (2965) > (2965) 38 > (2965) E > (2965) 2 > (2965) MyriaScreenII > (2965) http://myriascreen.com/ > (2965) S1CCN=C1N(C(NC)=O)c1ccccc1 > (2965) (methylamino)-N-phenyl-N-(1,3-thiazolin-2-yl)carboxamide > (2965) 4 > (2965) 4 > (2965) 0 > (2965) -3.80501627922058 > (2965) 2.72595548629761 > (2965) 1 > (2965) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.0000 -3.2500 0.0000 S 0 0 0 0 0 0 0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 2.7500 0.0000 C 0 0 0 0 0 0 0.8700 3.2500 0.0000 C 0 0 0 0 0 0 0.0000 2.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 N 0 0 0 0 0 0 1.7300 -3.2500 0.0000 N 0 0 0 0 0 0 -1.7300 -3.2500 0.0000 N 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 3 0 19 20 3 0 M END > (2966) R603252 > (2966) C15H20N4S > (2966) 288.416748046875 > (2966) > (2966) 38 > (2966) F > (2966) 2 > (2966) MyriaScreenII > (2966) http://myriascreen.com/ > (2966) C1(=C(SC(=C(C1CCC1CCCCC1)C#N)N)N)C#N > (2966) 2,6-diamino-4-(2-cyclohexylethyl)-4H-thiin-3,5-dicarbonitrile > (2966) 4 > (2966) 4 > (2966) 3 > (2966) -4.12240266799927 > (2966) 3.32604312896729 > (2966) 0 > (2966) 4 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -3.4100 0.5700 0.0000 C 0 0 0 0 0 0 -2.7900 -0.1500 0.0000 C 0 0 0 0 0 0 -1.8500 0.0100 0.0000 N 0 0 0 0 0 0 -1.5200 0.9100 0.0000 C 0 0 0 0 0 0 -2.1400 1.6400 0.0000 C 0 0 0 0 0 0 -1.8100 2.5300 0.0000 C 0 0 0 0 0 0 -0.8700 2.7000 0.0000 C 0 0 0 0 0 0 -0.2600 1.9700 0.0000 C 0 0 0 0 0 0 -0.5900 1.0800 0.0000 C 0 0 0 0 0 0 -0.5500 3.5900 0.0000 Br 0 0 0 0 0 0 -1.2400 -0.7100 0.0000 C 0 0 0 0 0 0 -0.4100 -1.1900 0.0000 C 0 0 0 0 0 0 0.4100 -0.7100 0.0000 C 0 0 0 0 0 0 1.2400 -1.1900 0.0000 N 0 0 0 0 0 0 2.0600 -0.7100 0.0000 C 0 0 0 0 0 0 2.8900 -1.1900 0.0000 C 0 0 0 0 0 0 3.7100 -0.7100 0.0000 O 0 0 0 0 0 0 4.5300 -1.1900 0.0000 C 0 0 0 0 0 0 4.5300 -2.1400 0.0000 C 0 0 0 0 0 0 2.8900 -2.1400 0.0000 C 0 0 0 0 0 0 -0.4100 -2.1400 0.0000 O 0 0 0 0 0 0 -3.1100 -1.0500 0.0000 C 0 0 0 0 0 0 -4.0500 -1.2100 0.0000 C 0 0 0 0 0 0 -4.6600 -0.4800 0.0000 C 0 0 0 0 0 0 -4.3400 0.4100 0.0000 C 0 0 0 0 0 0 -5.6000 -0.6500 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 11 12 1 0 12 13 1 0 12 21 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 20 1 0 17 18 1 0 18 19 1 0 19 20 1 0 22 23 2 0 23 24 1 0 24 25 2 0 24 26 1 0 M END > (2967) R603961 > (2967) C20H22Br2N2O2 > (2967) 482.214965820313 > (2967) > (2967) 38 > (2967) G > (2967) 2 > (2967) MyriaScreenII > (2967) http://myriascreen.com/ > (2967) c12c(n(c3c2cc(cc3)Br)CC(CNCC2OCCC2)O)ccc(c1)Br > (2967) 1-(3,6-dibromocarbazol-9-yl)-3-[(oxolan-2-ylmethyl)amino]propan-2-ol > (2967) 4 > (2967) 4 > (2967) 6 > (2967) -5.42095565795898 > (2967) 5.42521142959595 > (2967) 2 > (2967) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -0.8500 1.2200 0.0000 C 0 0 0 0 0 0 -0.8500 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8500 0.2400 0.0000 C 0 0 0 0 0 0 0.8500 1.2200 0.0000 C 0 0 0 0 0 0 1.6900 1.7100 0.0000 C 0 0 0 0 0 0 2.5400 1.2200 0.0000 C 0 0 0 0 0 0 2.5400 0.2400 0.0000 C 0 0 0 0 0 0 1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 3.3900 -0.2400 0.0000 S 0 0 0 0 0 0 4.2300 0.2400 0.0000 N 0 0 0 0 0 0 5.0800 -0.2400 0.0000 C 0 0 0 0 0 0 4.2300 1.2200 0.0000 C 0 0 0 0 0 0 3.3900 -1.2200 0.0000 O 0 0 0 0 0 0 3.3900 0.7300 0.0000 O 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.8500 -1.7100 0.0000 C 0 0 0 0 0 0 1.6900 -1.2200 0.0000 N 0 0 0 0 0 0 -0.8500 -1.7100 0.0000 C 0 0 0 0 0 0 -1.6900 -1.2200 0.0000 N 0 0 0 0 0 0 -1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5400 0.2400 0.0000 C 0 0 0 0 0 0 -2.5400 1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 1.7100 0.0000 C 0 0 0 0 0 0 -3.3900 -0.2400 0.0000 S 0 0 0 0 0 0 -4.2300 0.2400 0.0000 N 0 0 0 0 0 0 -5.0800 -0.2400 0.0000 C 0 0 0 0 0 0 -4.2300 1.2200 0.0000 C 0 0 0 0 0 0 -3.3900 -1.2200 0.0000 O 0 0 0 0 0 0 -3.3900 0.7300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 16 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 14 2 0 10 15 2 0 11 12 1 0 11 13 1 0 16 17 1 0 16 19 1 0 17 18 3 0 19 20 3 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 1 0 25 29 2 0 25 30 2 0 26 27 1 0 26 28 1 0 M END > (2968) R604003 > (2968) C20H18N4O4S2 > (2968) 442.519470214844 > (2968) > (2968) 38 > (2968) H > (2968) 2 > (2968) MyriaScreenII > (2968) http://myriascreen.com/ > (2968) c12c(/C(c3c2ccc(c3)S(N(C)C)(=O)=O)=C(\C#N)C#N)cc(cc1)S(N(C)C)(=O)=O > (2968) {2,7-bis[(dimethylamino)sulfonyl]fluoren-9-ylidene}methane-1,1-dicarbonitrile > (2968) 8 > (2968) 4 > (2968) 2 > (2968) -4.51844263076782 > (2968) 1.71352231502533 > (2968) 4 > (2968) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.7300 0.0000 N 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 2.1900 0.0000 N 0 0 0 0 0 0 0.8400 2.1900 0.0000 N 0 0 0 0 0 0 0.8400 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 0.7300 0.0000 S 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 2.5200 -0.7300 0.0000 C 0 0 0 0 0 0 3.3600 -0.2500 0.0000 O 0 0 0 0 0 0 2.5100 -1.7000 0.0000 O 0 0 0 0 0 0 -1.6800 0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 -0.7300 0.0000 C 0 0 0 0 0 0 -3.3600 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3600 0.7300 0.0000 C 0 0 0 0 0 0 -2.5200 1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8500 -0.7300 0.0000 C 0 0 0 0 0 0 0.8500 -1.7000 0.0000 C 0 0 0 0 0 0 0.0100 -2.1900 0.0000 C 0 0 0 0 0 0 -0.8300 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (2969) R605034 > (2969) C17H15N3O2S > (2969) 325.39111328125 > (2969) > (2969) 38 > (2969) A > (2969) 3 > (2969) MyriaScreenII > (2969) http://myriascreen.com/ > (2969) n1(c(nnc1SCC(O)=O)c1cc(ccc1)C)c1ccccc1 > (2969) 2-[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-ylthio]acetic acid > (2969) 5 > (2969) 4 > (2969) 5 > (2969) -4.51348066329956 > (2969) 3.92488360404968 > (2969) 2 > (2969) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 -1.6900 0.0000 0.0000 C 0 0 0 0 0 0 -0.8500 -0.4900 0.0000 N 0 0 0 0 0 0 -0.8500 -1.4700 0.0000 C 0 0 0 0 0 0 0.0000 -1.9600 0.0000 C 0 0 0 0 0 0 0.8500 -1.4700 0.0000 N 0 0 0 0 0 0 0.8500 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 1.6900 -1.9600 0.0000 S 0 0 0 0 0 0 1.6900 -2.9300 0.0000 O 0 0 0 0 0 0 1.6900 -0.9800 0.0000 O 0 0 0 0 0 0 2.5400 -1.4700 0.0000 C 0 0 0 0 0 0 3.3900 -1.9600 0.0000 C 0 0 0 0 0 0 4.2300 -1.4700 0.0000 C 0 0 0 0 0 0 4.2300 -0.4900 0.0000 C 0 0 0 0 0 0 3.3900 0.0000 0.0000 C 0 0 0 0 0 0 2.5400 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 -1.4700 0.0000 C 0 0 0 0 0 0 -3.3900 -1.9600 0.0000 C 0 0 0 0 0 0 -4.2300 -1.4700 0.0000 C 0 0 0 0 0 0 -4.2300 -0.4900 0.0000 C 0 0 0 0 0 0 -3.3900 0.0000 0.0000 C 0 0 0 0 0 0 -2.5400 1.4700 0.0000 C 0 0 0 0 0 0 -1.6900 0.9800 0.0000 C 0 0 0 0 0 0 -0.8500 1.4700 0.0000 C 0 0 0 0 0 0 -0.8500 2.4400 0.0000 C 0 0 0 0 0 0 -1.6900 2.9300 0.0000 C 0 0 0 0 0 0 -2.5400 2.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 24 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (2970) R605069 > (2970) C23H22N2O2S > (2970) 390.505950927734 > (2970) > (2970) 38 > (2970) B > (2970) 3 > (2970) MyriaScreenII > (2970) http://myriascreen.com/ > (2970) C1(N2CCN(CC2)S(=O)(=O)c2ccccc2)c2ccccc2c2c1cccc2 > (2970) 1-fluoren-9-yl-4-(phenylsulfonyl)piperazine > (2970) 4 > (2970) 4 > (2970) 0 > (2970) -5.49376726150513 > (2970) 5.26368522644043 > (2970) 2 > (2970) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1000 -0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 O 0 0 0 0 0 0 -1.2600 -0.4900 0.0000 N 0 0 0 0 0 0 -1.2600 0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 0.9700 0.0000 C 0 0 0 0 0 0 0.4200 0.4900 0.0000 N 0 0 0 0 0 0 0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 1.2600 0.9700 0.0000 S 0 0 0 0 0 0 1.2600 1.9400 0.0000 O 0 0 0 0 0 0 1.2600 0.0000 0.0000 O 0 0 0 0 0 0 2.1000 0.4900 0.0000 C 0 0 0 0 0 0 2.9400 0.9700 0.0000 C 0 0 0 0 0 0 3.7900 0.4900 0.0000 C 0 0 0 0 0 0 3.7900 -0.4900 0.0000 C 0 0 0 0 0 0 2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 2.1000 -0.4900 0.0000 C 0 0 0 0 0 0 4.6300 -0.9700 0.0000 C 0 0 0 0 0 0 -2.9400 -0.4900 0.0000 C 0 0 0 0 0 0 -3.7900 -0.9700 0.0000 O 0 0 0 0 0 0 -4.6300 -0.4900 0.0000 C 0 0 0 0 0 0 -4.6300 0.4900 0.0000 C 0 0 0 0 0 0 -2.9400 0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 19 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 9 1 0 7 8 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (2971) R605077 > (2971) C16H18N2O4S > (2971) 334.39599609375 > (2971) > (2971) 38 > (2971) C > (2971) 3 > (2971) MyriaScreenII > (2971) http://myriascreen.com/ > (2971) C(=O)(N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C)c1occc1 > (2971) 2-furyl 4-[(4-methylphenyl)sulfonyl]piperazinyl ketone > (2971) 6 > (2971) 4 > (2971) 1 > (2971) -4.10127449035645 > (2971) 1.96912610530853 > (2971) 4 > (2971) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.4200 2.1900 0.0000 N 0 0 0 0 0 0 0.4200 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 0.7300 0.0000 N 0 0 0 0 0 0 2.1000 2.1800 0.0000 N 0 0 0 0 0 0 1.2600 2.6700 0.0000 C 0 0 0 0 0 0 1.2600 3.6400 0.0000 S 0 0 0 0 0 0 -0.4200 0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 -0.7300 0.0000 C 0 0 0 0 0 0 -3.7900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 -1.7000 0.0000 C 0 0 0 0 0 0 -2.9500 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 2.6700 0.0000 C 0 0 0 0 0 0 -0.4200 3.6400 0.0000 C 0 0 0 0 0 0 -1.2600 4.1300 0.0000 C 0 0 0 0 0 0 -1.2600 5.1000 0.0000 C 0 0 0 0 0 0 -0.4200 5.5900 0.0000 C 0 0 0 0 0 0 0.4200 5.1000 0.0000 C 0 0 0 0 0 0 0.4200 4.1300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 13 15 1 0 13 16 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (2972) R605581 > (2972) C19H21N3S > (2972) 323.461975097656 > (2972) > (2972) 38 > (2972) D > (2972) 3 > (2972) MyriaScreenII > (2972) http://myriascreen.com/ > (2972) n1(c(nnc1S)c1ccc(cc1)C(C)(C)C)Cc1ccccc1 > (2972) 5-[4-(tert-butyl)phenyl]-4-benzyl-1,2,4-triazole-3-thiol > (2972) 3 > (2972) 3 > (2972) 2 > (2972) -5.38321352005005 > (2972) 6.00770235061646 > (2972) 0 > (2972) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 1.2500 0.0000 0.0000 N 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 1.4400 0.0000 N 0 0 0 0 0 0 2.0700 1.4400 0.0000 N 0 0 0 0 0 0 2.0700 0.4800 0.0000 C 0 0 0 0 0 0 2.9000 0.0000 0.0000 S 0 0 0 0 0 0 -0.4100 0.0000 0.0000 C 0 0 0 0 0 0 -1.2400 0.4800 0.0000 C 0 0 0 0 0 0 -2.0700 0.0000 0.0000 C 0 0 0 0 0 0 -2.0700 -0.9600 0.0000 C 0 0 0 0 0 0 -1.2400 -1.4400 0.0000 C 0 0 0 0 0 0 -0.4100 -0.9600 0.0000 C 0 0 0 0 0 0 -2.9000 -1.4400 0.0000 Cl 0 0 0 0 0 0 -1.2400 1.4400 0.0000 Cl 0 0 0 0 0 0 1.2500 -0.9600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 M END > (2973) R605646 > (2973) C8H6Cl2N4S > (2973) 261.134002685547 > (2973) > (2973) 38 > (2973) E > (2973) 3 > (2973) MyriaScreenII > (2973) http://myriascreen.com/ > (2973) n1(c(nnc1S)c1c(cc(cc1)Cl)Cl)N > (2973) 4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazole-3-thiol > (2973) 4 > (2973) 4 > (2973) 2 > (2973) -3.6872091293335 > (2973) 2.84129619598389 > (2973) 0 > (2973) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -3.0000 0.0000 C 0 0 0 0 0 0 0.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0.8700 -3.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 O 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 O 0 0 0 0 0 0 0.8700 3.0000 0.0000 C 0 0 0 0 0 0 1.7300 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 1.5000 0.0000 C 0 0 0 0 0 0 3.4600 2.5000 0.0000 C 0 0 0 0 0 0 2.6000 3.0000 0.0000 C 0 0 0 0 0 0 2.6000 4.0000 0.0000 Cl 0 0 0 0 0 0 1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 2.6000 -2.0000 0.0000 N 0 0 0 0 0 0 1.7300 -3.5000 0.0000 N 0 0 0 0 0 0 -1.7300 -3.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -3.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 O 0 0 0 0 0 0 -3.4600 -3.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -4.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 30 1 0 2 3 1 0 2 27 1 0 3 4 1 0 4 5 2 0 4 26 1 0 5 6 1 0 5 24 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 24 25 3 0 27 28 1 0 28 29 1 0 28 32 1 0 28 33 1 0 29 30 1 0 30 31 2 0 M END > (2974) R605859 > (2974) C26H25ClN2O4 > (2974) 464.948272705078 > (2974) > (2974) 38 > (2974) F > (2974) 3 > (2974) MyriaScreenII > (2974) http://myriascreen.com/ > (2974) C12=C(OC(=C(C1c1ccc(c(c1)OC)OCc1ccccc1Cl)C#N)N)CC(CC2=O)(C)C > (2974) 2-amino-4-{4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl}-7,7-dimethyl-5-oxo-4H- 6,7,8-trihydrochromene-3-carbonitrile > (2974) 6 > (2974) 4 > (2974) 5 > (2974) -5.69579410552979 > (2974) 5.64355754852295 > (2974) 4 > (2974) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 4.3300 -0.5000 0.0000 O 0 0 0 0 0 0 5.2000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -2.0000 0.0000 O 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 F 0 0 0 0 0 0 0.0000 -2.0000 0.0000 F 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -5.2000 -1.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 15 18 2 0 16 17 1 0 19 20 1 0 19 21 1 0 19 22 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 M END > (2975) R606243 > (2975) C18H11F3O6 > (2975) 380.276947021484 > (2975) > (2975) 38 > (2975) G > (2975) 3 > (2975) MyriaScreenII > (2975) http://myriascreen.com/ > (2975) c12c(oc(c(c1=O)Oc1ccc(cc1)C(OC)=O)C(F)(F)F)cc(cc2)O > (2975) methyl 4-[7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-3-yloxy]benzoate > (2975) 6 > (2975) 4 > (2975) 3 > (2975) -4.00449562072754 > (2975) 2.43886399269104 > (2975) 6 > (2975) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.5000 0.0000 C 0 0 0 0 0 0 -0.8600 3.5000 0.0000 C 0 0 0 0 0 0 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0.8700 3.5000 0.0000 C 0 0 0 0 0 0 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 0.0000 5.0000 0.0000 C 0 0 0 0 0 0 0.8700 5.5000 0.0000 O 0 0 0 0 0 0 0.8700 6.5000 0.0000 C 0 0 0 0 0 0 -0.8600 5.5000 0.0000 O 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -5.2000 -1.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 15 18 2 0 16 17 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (2976) R606332 > (2976) C18H14O6 > (2976) 326.305572509766 > (2976) > (2976) 38 > (2976) H > (2976) 3 > (2976) MyriaScreenII > (2976) http://myriascreen.com/ > (2976) c12c(oc(c(c1=O)Oc1ccc(cc1)C(OC)=O)C)cc(cc2)O > (2976) methyl 4-(7-hydroxy-2-methyl-4-oxochromen-3-yloxy)benzoate > (2976) 6 > (2976) 4 > (2976) 3 > (2976) -4.01402473449707 > (2976) 2.53116464614868 > (2976) 6 > (2976) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -0.8300 -0.2400 0.0000 N 0 0 0 0 0 0 -0.8300 -1.2000 0.0000 C 0 0 0 0 0 0 0.0000 -1.6800 0.0000 N 0 0 0 0 0 0 0.8300 -1.2000 0.0000 C 0 0 0 0 0 0 0.8300 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 2.5000 -0.2400 0.0000 C 0 0 0 0 0 0 2.5000 -1.2000 0.0000 C 0 0 0 0 0 0 1.6600 -1.6800 0.0000 S 0 0 0 0 0 0 3.3300 0.2400 0.0000 O 0 0 0 0 0 0 -1.6600 0.2400 0.0000 C 0 0 0 0 0 0 -1.6600 1.2000 0.0000 C 0 0 0 0 0 0 -2.5000 1.6800 0.0000 C 0 0 0 0 0 0 -3.3300 1.2000 0.0000 C 0 0 0 0 0 0 -3.3300 0.2400 0.0000 C 0 0 0 0 0 0 -2.5000 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 11 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 10 2 0 8 9 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (2977) R606375 > (2977) C11H11N3OS > (2977) 233.293960571289 > (2977) > (2977) 38 > (2977) A > (2977) 4 > (2977) MyriaScreenII > (2977) http://myriascreen.com/ > (2977) N1(CN=C2N(C1)C(CS2)=O)c1ccccc1 > (2977) 3-phenyl-2H,4H,7H-1,3-thiazolidino[3,2-e]1,3,5-triazin-6-one > (2977) 4 > (2977) 4 > (2977) 0 > (2977) -3.3193302154541 > (2977) 0.839276075363159 > (2977) 1 > (2977) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -2.7100 0.0000 0.0000 N 0 0 0 0 0 0 -2.7100 -0.9600 0.0000 C 0 0 0 0 0 0 -1.8800 -1.4400 0.0000 S 0 0 0 0 0 0 -1.0500 -0.9600 0.0000 C 0 0 0 0 0 0 -1.0500 0.0000 0.0000 N 0 0 0 0 0 0 -0.2200 0.4800 0.0000 C 0 0 0 0 0 0 0.6100 0.0000 0.0000 C 0 0 0 0 0 0 0.6100 -0.9600 0.0000 C 0 0 0 0 0 0 -0.2200 -1.4400 0.0000 N 0 0 0 0 0 0 1.4400 -1.4400 0.0000 C 0 0 0 0 0 0 -0.2200 1.4400 0.0000 C 0 0 0 0 0 0 -3.5400 -1.4400 0.0000 C 0 0 0 0 0 0 -2.6300 -2.4600 0.0000 O 0 0 0 0 0 0 -2.6300 -3.4200 0.0000 S 0 0 0 0 0 0 -3.4600 -3.9000 0.0000 O 0 0 0 0 0 0 -1.8000 -3.9000 0.0000 O 0 0 0 0 0 0 -3.4600 -2.9400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 6 11 1 0 7 8 2 0 8 9 1 0 8 10 1 0 13 14 1 0 14 15 1 0 14 16 2 0 14 17 2 0 M CHG 2 5 1 15 -1 M END > (2978) R606391 > (2978) C8H11N3O4S2 > (2978) 277.325164794922 > (2978) > (2978) 38 > (2978) B > (2978) 4 > (2978) MyriaScreenII > (2978) http://myriascreen.com/ > (2978) n1c(sc2[n+]1c(cc(n2)C)C)C.OS([O-])(=O)=O > (2978) > (2978) 7 > (2978) 4 > (2978) 1 > (2978) -2.72175264358521 > (2978) 0.917374968528748 > (2978) 4 > (2978) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -3.6800 1.1800 0.0000 C 0 0 0 0 0 0 -3.6800 0.2400 0.0000 C 0 0 0 0 0 0 -2.8600 -0.2400 0.0000 N 0 0 0 0 0 0 -2.0500 0.2400 0.0000 C 0 0 0 0 0 0 -2.0500 1.1800 0.0000 N 0 0 0 0 0 0 -2.8600 1.6500 0.0000 C 0 0 0 0 0 0 -2.8600 2.6000 0.0000 C 0 0 0 0 0 0 -0.4100 1.1800 0.0000 N 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 -1.2300 -0.2400 0.0000 N 0 0 0 0 0 0 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -1.1800 0.0000 N 0 0 0 0 0 0 2.0500 -1.1800 0.0000 N 0 0 0 0 0 0 2.0500 -0.2400 0.0000 C 0 0 0 0 0 0 1.2300 0.2400 0.0000 N 0 0 0 0 0 0 2.8600 0.2400 0.0000 N 0 0 0 0 0 0 3.6800 -0.2400 0.0000 C 0 0 0 0 0 0 3.6800 -1.1800 0.0000 C 0 0 0 0 0 0 2.8600 -1.6500 0.0000 C 0 0 0 0 0 0 2.8600 -2.6000 0.0000 C 0 0 0 0 0 0 4.5000 0.2400 0.0000 C 0 0 0 0 0 0 -4.5000 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 22 1 0 3 4 1 0 4 5 1 0 4 10 2 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 1 0 13 19 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 17 21 1 0 18 19 2 0 19 20 1 0 M END > (2979) R606472 > (2979) C14H14N8 > (2979) 294.319091796875 > (2979) > (2979) 38 > (2979) C > (2979) 4 > (2979) MyriaScreenII > (2979) http://myriascreen.com/ > (2979) c1c(nc2n(c1C)nc(n2)c1nn2c(n1)nc(cc2C)C)C > (2979) 2-(5,7-dimethyl(8-hydro-1,2,4-triazolo[1,5-a]pyrimidin-2-yl))-5,7-dimethyl-8-h ydro-1,2,4-triazolo[1,5-a]pyrimidine > (2979) 8 > (2979) 4 > (2979) 1 > (2979) -3.80025601387024 > (2979) 1.2878030538559 > (2979) 0 > (2979) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8600 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7600 0.0000 O 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 1.7400 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.7600 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 1.7400 0.7500 0.0000 C 0 0 0 0 0 0 1.7400 1.7500 0.0000 O 0 0 0 0 0 0 3.4700 -1.2600 0.0000 C 0 0 0 0 0 0 2.6000 -1.7600 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 O 0 0 0 0 0 0 -3.4700 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 20 1 0 2 21 1 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 19 1 0 12 13 1 0 13 14 1 0 13 17 1 0 13 18 1 0 14 15 1 0 15 16 2 0 M END > (2980) R606529 > (2980) C18H24O3 > (2980) 288.386749267578 > (2980) > (2980) 38 > (2980) D > (2980) 4 > (2980) MyriaScreenII > (2980) http://myriascreen.com/ > (2980) C1C(CC2=C(C1=O)C(C)C1=C(CC(CC1=O)(C)C)O2)(C)C > (2980) 3,3,6,6,9-pentamethyl-2,3,4,5,6,7-hexahydroxanthene-1,8-dione > (2980) 3 > (2980) 4 > (2980) 0 > (2980) -4.69592142105103 > (2980) 4.40671873092651 > (2980) 3 > (2980) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.6000 2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 N 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.5000 0.0000 N 0 0 0 0 0 0 0.0000 2.5000 0.0000 N 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 2.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 2.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (2981) R606847 > (2981) C16H17N5 > (2981) 279.344665527344 > (2981) > (2981) 38 > (2981) E > (2981) 4 > (2981) MyriaScreenII > (2981) http://myriascreen.com/ > (2981) C1(=NC(NC(=N1)Nc1ccc(cc1)C)c1ccccc1)N > (2981) (4-amino-2-phenyl(1,2-dihydro-1,3,5-triazin-6-yl))(4-methylphenyl)amine > (2981) 5 > (2981) 4 > (2981) 0 > (2981) -4.08903360366821 > (2981) 3.27844190597534 > (2981) 0 > (2981) 4 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -1.6900 0.0000 N 0 0 0 0 0 0 1.6700 -1.2100 0.0000 C 0 0 0 0 0 0 1.6700 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 3.3400 -0.2400 0.0000 C 0 0 0 0 0 0 3.3400 -1.2100 0.0000 C 0 0 0 0 0 0 2.5100 -1.6900 0.0000 S 0 0 0 0 0 0 4.1800 0.2400 0.0000 O 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 1.6900 0.0000 C 0 0 0 0 0 0 -2.5100 1.2100 0.0000 C 0 0 0 0 0 0 -2.5100 0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3400 1.6900 0.0000 O 0 0 0 0 0 0 -4.1800 1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 11 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 10 2 0 8 9 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 M END > (2982) R607002 > (2982) C12H13N3O2S > (2982) 263.320251464844 > (2982) > (2982) 38 > (2982) F > (2982) 4 > (2982) MyriaScreenII > (2982) http://myriascreen.com/ > (2982) N1(CN=C2N(C1)C(CS2)=O)c1ccc(cc1)OC > (2982) 3-(4-methoxyphenyl)-2H,4H,7H-1,3-thiazolidino[3,2-e]1,3,5-triazin-6-one > (2982) 5 > (2982) 4 > (2982) 0 > (2982) -3.41953945159912 > (2982) 0.787851214408875 > (2982) 2 > (2982) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -4.3300 1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 2.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 N 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 S 0 0 0 0 0 0 0.8700 -2.2500 0.0000 O 0 0 0 0 0 0 0.8700 -0.2500 0.0000 O 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -1.2500 0.0000 N 0 0 0 0 0 0 5.2000 -0.7500 0.0000 O 0 0 0 0 0 0 4.3300 -2.2500 0.0000 O 0 0 0 0 0 0 -5.2000 0.2500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 25 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 18 22 1 0 19 20 1 0 20 21 2 0 22 23 1 0 22 24 2 0 M CHG 2 22 1 23 -1 M END > (2983) R607045 > (2983) C16H16ClN3O4S > (2983) 381.839569091797 > (2983) > (2983) 38 > (2983) G > (2983) 4 > (2983) MyriaScreenII > (2983) http://myriascreen.com/ > (2983) c1c(cc(cc1)N1CCN(CC1)S(=O)(=O)c1cc(ccc1)[N+]([O-])=O)Cl > (2983) 1-{[4-(3-chlorophenyl)piperazinyl]sulfonyl}-3-nitrobenzene > (2983) 7 > (2983) 4 > (2983) 1 > (2983) -4.75367212295532 > (2983) 3.76484131813049 > (2983) 4 > (2983) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.1900 -0.9300 0.0000 C 0 0 0 0 0 0 -0.1800 0.0400 0.0000 C 0 0 0 0 0 0 1.4800 0.0400 0.0000 C 0 0 0 0 0 0 1.4800 -0.9300 0.0000 N 0 0 0 0 0 0 0.6500 -1.4100 0.0000 N 0 0 0 0 0 0 2.3200 0.5200 0.0000 C 0 0 0 0 0 0 2.3200 1.4800 0.0000 N 0 0 0 0 0 0 3.1600 1.9700 0.0000 N 0 0 0 0 0 0 3.1600 0.0400 0.0000 O 0 0 0 0 0 0 -0.9300 0.6400 0.0000 C 0 0 0 0 0 0 -1.8700 0.4300 0.0000 C 0 0 0 0 0 0 -2.2800 1.3000 0.0000 C 0 0 0 0 0 0 -3.2200 1.5300 0.0000 C 0 0 0 0 0 0 -3.9800 0.9300 0.0000 C 0 0 0 0 0 0 -3.9900 -0.0300 0.0000 C 0 0 0 0 0 0 -3.2400 -0.6400 0.0000 C 0 0 0 0 0 0 -2.3000 -0.4400 0.0000 C 0 0 0 0 0 0 -1.8900 -1.3100 0.0000 C 0 0 0 0 0 0 -0.9500 -1.5300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 6 9 2 0 7 8 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (2984) R607169 > (2984) C14H24N4O > (2984) 264.370910644531 > (2984) > (2984) 38 > (2984) H > (2984) 4 > (2984) MyriaScreenII > (2984) http://myriascreen.com/ > (2984) c12c(c(n[nH]1)C(NN)=O)CCCCCCCCCC2 > (2984) 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[2,1-d]pyrazole-3-carbohydrazide > (2984) 5 > (2984) 4 > (2984) 1 > (2984) -3.86785340309143 > (2984) 3.29949688911438 > (2984) 1 > (2984) 4 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.0500 0.7500 0.0000 C 0 0 0 0 0 0 0.0500 -0.2500 0.0000 C 0 0 0 0 0 0 0.9200 -0.7500 0.0000 N 0 0 0 0 0 0 1.7800 -0.2500 0.0000 C 0 0 0 0 0 0 1.7800 0.7500 0.0000 N 0 0 0 0 0 0 0.9200 1.2500 0.0000 C 0 0 0 0 0 0 0.9200 2.2500 0.0000 O 0 0 0 0 0 0 2.6500 -0.7500 0.0000 S 0 0 0 0 0 0 -0.8200 -0.7500 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2500 0.0000 C 0 0 0 0 0 0 -2.5500 -0.7500 0.0000 C 0 0 0 0 0 0 -2.5500 -1.7500 0.0000 C 0 0 0 0 0 0 -1.6800 -2.2500 0.0000 C 0 0 0 0 0 0 -0.8200 -1.7500 0.0000 C 0 0 0 0 0 0 0.0500 -2.2500 0.0000 Cl 0 0 0 0 0 0 -2.6500 0.0100 0.0000 Cl 0 0 0 0 0 0 -0.8200 1.2500 0.0000 C 0 0 0 0 0 0 -1.6800 0.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 2 0 6 7 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 17 18 3 0 M END > (2985) R613118 > (2985) C11H5Cl2N3OS > (2985) 298.151733398438 > (2985) > (2985) 38 > (2985) A > (2985) 5 > (2985) MyriaScreenII > (2985) http://myriascreen.com/ > (2985) c1(c([nH]c(nc1O)=S)c1c(cccc1Cl)Cl)C#N > (2985) 4-(2,6-dichlorophenyl)-6-hydroxy-2-thioxo-3-hydropyrimidine-5-carbonitrile > (2985) 4 > (2985) 4 > (2985) 1 > (2985) -3.6286723613739 > (2985) 2.19657468795776 > (2985) 1 > (2985) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -1.2500 -1.4400 0.0000 N 0 0 0 0 0 0 -2.0900 -0.9600 0.0000 C 0 0 0 0 0 0 -2.0900 0.0000 0.0000 C 0 0 0 0 0 0 -0.4100 0.0000 0.0000 N 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 C 0 0 0 0 0 0 0.4100 -1.4500 0.0000 N 0 0 0 0 0 0 1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 2.0900 -1.4500 0.0000 N 0 0 0 0 0 0 2.9200 -0.9600 0.0000 C 0 0 0 0 0 0 2.9200 0.0000 0.0000 C 0 0 0 0 0 0 2.0900 0.4800 0.0000 C 0 0 0 0 0 0 1.2500 0.0000 0.0000 N 0 0 0 0 0 0 2.0900 1.4500 0.0000 C 0 0 0 0 0 0 3.7600 -1.4500 0.0000 C 0 0 0 0 0 0 -2.9200 0.4800 0.0000 C 0 0 0 0 0 0 -3.7600 0.0000 0.0000 C 0 0 0 0 0 0 -3.7600 -0.9600 0.0000 C 0 0 0 0 0 0 -2.9200 -1.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 18 1 0 3 4 1 0 3 15 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 13 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (2986) R623776 > (2986) C13H13N5 > (2986) 239.279922485352 > (2986) > (2986) 38 > (2986) B > (2986) 5 > (2986) MyriaScreenII > (2986) http://myriascreen.com/ > (2986) [nH]1c2c(nc1Nc1nc(cc(n1)C)C)cccc2 > (2986) benzimidazol-2-yl(4,6-dimethylpyrimidin-2-yl)amine > (2986) 5 > (2986) 4 > (2986) 0 > (2986) -3.19903182983398 > (2986) 0.522042810916901 > (2986) 0 > (2986) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.5000 0.0000 N 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 N 0 0 0 0 0 0 -1.3000 0.5000 0.0000 N 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 N 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.0000 0.0000 N 0 0 0 0 0 0 3.9000 2.5000 0.0000 O 0 0 0 0 0 0 2.1700 2.5000 0.0000 O 0 0 0 0 0 0 0.4300 -0.5000 0.0000 O 0 0 0 0 0 0 -0.4300 2.0000 0.0000 O 0 0 0 0 0 0 -3.9000 1.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 24 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 23 2 0 11 12 1 0 11 22 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 M CHG 2 19 1 20 -1 M END > (2987) R626147 > (2987) C14H11N5O5 > (2987) 329.272033691406 > (2987) > (2987) 38 > (2987) C > (2987) 5 > (2987) MyriaScreenII > (2987) http://myriascreen.com/ > (2987) c1cnccc1C(NNC(C(Nc1ccccc1[N+]([O-])=O)=O)=O)=O > (2987) N'-(2-nitrophenyl)-N-(4-pyridylcarbonylamino)ethane-1,2-diamide > (2987) 10 > (2987) 4 > (2987) 2 > (2987) -2.70758581161499 > (2987) -1.05364239215851 > (2987) 5 > (2987) 3 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 0.0000 1.4600 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 0.8500 0.0000 0.0000 N 0 0 0 0 0 0 1.6900 0.4900 0.0000 C 0 0 0 0 0 0 1.6900 1.4600 0.0000 C 0 0 0 0 0 0 0.8500 1.9500 0.0000 N 0 0 0 0 0 0 2.5400 1.9500 0.0000 O 0 0 0 0 0 0 2.5400 0.0000 0.0000 C 0 0 0 0 0 0 3.3800 0.4900 0.0000 O 0 0 0 0 0 0 2.5400 -0.9800 0.0000 C 0 0 0 0 0 0 3.3800 -1.4600 0.0000 O 0 0 0 0 0 0 1.6900 -1.4600 0.0000 C 0 0 0 0 0 0 0.8500 -0.9800 0.0000 C 0 0 0 0 0 0 0.0000 -1.4600 0.0000 C 0 0 0 0 0 0 0.0000 -2.4400 0.0000 C 0 0 0 0 0 0 0.8500 -2.9300 0.0000 C 0 0 0 0 0 0 1.6900 -2.4400 0.0000 C 0 0 0 0 0 0 -0.8500 -2.9300 0.0000 O 0 0 0 0 0 0 -1.6900 -2.4400 0.0000 C 0 0 0 0 0 0 -1.6900 -1.4600 0.0000 O 0 0 0 0 0 0 -0.8500 0.0000 0.0000 C 0 0 0 0 0 0 -1.6900 0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 1.4600 0.0000 C 0 0 0 0 0 0 -0.8500 1.9500 0.0000 C 0 0 0 0 0 0 -2.5400 1.9500 0.0000 N 0 0 0 0 0 0 -3.3800 1.4600 0.0000 O 0 0 0 0 0 0 -2.5400 2.9300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 19 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 2 0 25 27 1 0 M CHG 2 25 1 27 -1 M END > (2988) R626384 > (2988) C17H11N3O7 > (2988) 369.290374755859 > (2988) > (2988) 38 > (2988) D > (2988) 5 > (2988) MyriaScreenII > (2988) http://myriascreen.com/ > (2988) c12c(nc(c(n1)O)C(=O)C(O)c1cc3c(cc1)OCO3)ccc(c2)[N+](=O)[O-] > (2988) 2-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-hydroxy-1-(3-hydroxy-6-nitroquinoxalin- 2-yl)ethan-1-one > (2988) 10 > (2988) 4 > (2988) 5 > (2988) -3.23771643638611 > (2988) -0.355774641036987 > (2988) 7 > (2988) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.2500 1.6800 0.0000 C 0 0 0 0 0 0 -1.2500 0.7200 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 S 0 0 0 0 0 0 0.4200 0.7200 0.0000 C 0 0 0 0 0 0 0.4200 1.6800 0.0000 N 0 0 0 0 0 0 1.2500 0.2400 0.0000 C 0 0 0 0 0 0 2.0800 0.7200 0.0000 C 0 0 0 0 0 0 2.9100 0.2400 0.0000 N 0 0 0 0 0 0 1.2500 -0.7200 0.0000 C 0 0 0 0 0 0 0.4200 -1.2000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7200 0.0000 O 0 0 0 0 0 0 0.4200 -2.1600 0.0000 N 0 0 0 0 0 0 2.0800 -1.2000 0.0000 O 0 0 0 0 0 0 -2.0800 0.2400 0.0000 C 0 0 0 0 0 0 -2.9100 0.7200 0.0000 C 0 0 0 0 0 0 -2.9100 1.6800 0.0000 C 0 0 0 0 0 0 -2.0800 2.1600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 9 1 0 7 8 3 0 9 10 1 0 9 13 2 0 10 11 2 0 10 12 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (2989) R630004 > (2989) C11H7N3O2S > (2989) 245.261596679688 > (2989) > (2989) 38 > (2989) E > (2989) 5 > (2989) MyriaScreenII > (2989) http://myriascreen.com/ > (2989) c12c(sc(n2)C(C#N)C(C(=O)N)=O)cccc1 > (2989) 3-benzothiazol-2-yl-3-cyano-2-oxopropanamide > (2989) 5 > (2989) 4 > (2989) 3 > (2989) -2.68249988555908 > (2989) -0.661233007907867 > (2989) 2 > (2989) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 22 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 N 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 0.0000 0.0000 C 0 0 0 0 0 0 4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.5000 0.0000 O 0 0 0 0 0 0 1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 N 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 2 0 4 14 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 13 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 16 17 1 0 16 22 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (2990) R630179 > (2990) C17H29N3O2 > (2990) 307.436279296875 > (2990) > (2990) 38 > (2990) F > (2990) 5 > (2990) MyriaScreenII > (2990) http://myriascreen.com/ > (2990) C1(=C(NC(=C(C1)C(NCCCC)=O)C)C)C(NCCCC)=O > (2990) N-butyl[5-(N-butylcarbamoyl)-2,6-dimethyl(3-1,4-dihydropyridyl)]carboxamide > (2990) 5 > (2990) 4 > (2990) 8 > (2990) -4.68120050430298 > (2990) 4.68272161483765 > (2990) 2 > (2990) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8300 -0.9600 0.0000 S 0 0 0 0 0 0 -1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 N 0 0 0 0 0 0 1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 2.5000 -0.9700 0.0000 C 0 0 0 0 0 0 3.3300 -0.4900 0.0000 C 0 0 0 0 0 0 4.1700 -0.9700 0.0000 N 0 0 0 0 0 0 2.5000 -1.9300 0.0000 C 0 0 0 0 0 0 1.6600 -2.4100 0.0000 N 0 0 0 0 0 0 -2.5000 0.9600 0.0000 C 0 0 0 0 0 0 -2.5000 1.9300 0.0000 C 0 0 0 0 0 0 -3.3300 2.4100 0.0000 C 0 0 0 0 0 0 -4.1700 1.9300 0.0000 C 0 0 0 0 0 0 -4.1700 0.9600 0.0000 C 0 0 0 0 0 0 -3.3300 0.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 13 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 3 0 11 12 3 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (2991) R631264 > (2991) C13H8N4S > (2991) 252.29948425293 > (2991) > (2991) 38 > (2991) G > (2991) 5 > (2991) MyriaScreenII > (2991) http://myriascreen.com/ > (2991) s1cc(nc1N\C=C(\C#N)C#N)c1ccccc1 > (2991) {[(4-phenyl-1,3-thiazol-2-yl)amino]methylene}methane-1,1-dicarbonitrile > (2991) 4 > (2991) 4 > (2991) 0 > (2991) -3.48297023773193 > (2991) 1.41083645820618 > (2991) 0 > (2991) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 O 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 4.7600 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 O 0 0 0 0 0 0 -4.7600 -1.7500 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 20 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 19 1 0 13 14 2 0 14 15 1 0 14 18 1 0 15 16 2 0 16 17 1 0 M END > (2992) R633453 > (2992) C17H18BrNO2 > (2992) 348.239471435547 > (2992) > (2992) 38 > (2992) H > (2992) 5 > (2992) MyriaScreenII > (2992) http://myriascreen.com/ > (2992) c1(ccc(cc1)OCC(Nc1c(cc(cc1C)C)C)=O)Br > (2992) 2-(4-bromophenoxy)-N-(2,4,6-trimethylphenyl)acetamide > (2992) 3 > (2992) 4 > (2992) 2 > (2992) -4.75266599655151 > (2992) 4.77597188949585 > (2992) 2 > (2992) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -1.2300 0.0000 0.0000 C 0 0 0 0 0 0 -1.2300 -0.9400 0.0000 C 0 0 0 0 0 0 -0.4100 -1.4200 0.0000 N 0 0 0 0 0 0 0.4100 -0.9400 0.0000 C 0 0 0 0 0 0 0.4100 0.0000 0.0000 N 0 0 0 0 0 0 1.2300 0.4700 0.0000 C 0 0 0 0 0 0 2.0500 0.0000 0.0000 C 0 0 0 0 0 0 2.0500 -0.9400 0.0000 C 0 0 0 0 0 0 1.2300 -1.4200 0.0000 C 0 0 0 0 0 0 1.2300 -2.3600 0.0000 C 0 0 0 0 0 0 2.0500 -2.8300 0.0000 N 0 0 0 0 0 0 2.8600 -1.4200 0.0000 C 0 0 0 0 0 0 1.2300 1.4200 0.0000 N 0 0 0 0 0 0 0.4100 1.8900 0.0000 C 0 0 0 0 0 0 0.4100 2.8300 0.0000 N 0 0 0 0 0 0 -1.2300 2.8300 0.0000 C 0 0 0 0 0 0 -1.2300 1.8900 0.0000 C 0 0 0 0 0 0 -0.4100 1.4200 0.0000 S 0 0 0 0 0 0 -2.0500 -1.4200 0.0000 C 0 0 0 0 0 0 -2.8600 -0.9400 0.0000 C 0 0 0 0 0 0 -2.8600 0.0000 0.0000 C 0 0 0 0 0 0 -2.0500 0.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 13 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (2993) R633925 > (2993) C16H11N5S > (2993) 305.363037109375 > (2993) > (2993) 38 > (2993) A > (2993) 6 > (2993) MyriaScreenII > (2993) http://myriascreen.com/ > (2993) c12c(nc3n2c(cc(c3C#N)C)Nc2nccs2)cccc1 > (2993) 2-methyl-4-(1,3-thiazol-2-ylamino)-5-hydropyridino[1,2-a]benzimidazolecarbonit rile > (2993) 5 > (2993) 4 > (2993) 0 > (2993) -4.21774053573608 > (2993) 2.68049168586731 > (2993) 0 > (2993) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 39 0 0 0 0 0 0 0 0999 V2000 0.9800 1.4800 0.0000 C 0 0 0 0 0 0 1.9600 1.4800 0.0000 C 0 0 0 0 0 0 2.4500 2.3300 0.0000 N 0 0 0 0 0 0 1.9600 3.1800 0.0000 N 0 0 0 0 0 0 0.9800 3.1800 0.0000 C 0 0 0 0 0 0 3.4400 2.3300 0.0000 C 0 0 0 0 0 0 3.9300 3.1800 0.0000 C 0 0 0 0 0 0 4.9100 3.1800 0.0000 C 0 0 0 0 0 0 5.4000 2.3300 0.0000 C 0 0 0 0 0 0 4.9100 1.4800 0.0000 C 0 0 0 0 0 0 3.9300 1.4800 0.0000 C 0 0 0 0 0 0 2.4500 0.6300 0.0000 N 0 0 0 0 0 0 1.9600 -0.2200 0.0000 C 0 0 0 0 0 0 0.9800 -0.2200 0.0000 N 0 0 0 0 0 0 0.4900 0.6300 0.0000 C 0 0 0 0 0 0 -0.4900 0.6300 0.0000 N 0 0 0 0 0 0 -0.9800 1.4800 0.0000 C 0 0 0 0 0 0 -1.9600 1.4800 0.0000 C 0 0 0 0 0 0 -2.4500 0.6300 0.0000 N 0 0 0 0 0 0 -1.9600 -0.2200 0.0000 C 0 0 0 0 0 0 -0.9800 -0.2200 0.0000 C 0 0 0 0 0 0 -3.4400 0.6300 0.0000 C 0 0 0 0 0 0 -3.9300 -0.2200 0.0000 C 0 0 0 0 0 0 -4.9100 -0.2200 0.0000 C 0 0 0 0 0 0 -5.4000 0.6300 0.0000 C 0 0 0 0 0 0 -4.9100 1.4800 0.0000 C 0 0 0 0 0 0 -3.9300 1.4800 0.0000 N 0 0 0 0 0 0 2.4500 -1.0700 0.0000 N 0 0 0 0 0 0 1.9000 -1.8800 0.0000 C 0 0 0 0 0 0 2.1900 -2.8200 0.0000 C 0 0 0 0 0 0 3.1000 -3.1800 0.0000 C 0 0 0 0 0 0 3.9500 -2.6900 0.0000 C 0 0 0 0 0 0 4.1000 -1.7200 0.0000 C 0 0 0 0 0 0 3.4300 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 2 0 13 14 1 0 13 28 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 22 1 0 20 21 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 28 29 1 0 28 34 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 M END > (2994) R634131 > (2994) C26H30N8 > (2994) 454.578125 > (2994) > (2994) 38 > (2994) B > (2994) 6 > (2994) MyriaScreenII > (2994) http://myriascreen.com/ > (2994) c12c(n(nc2)c2ccccc2)nc(nc1N1CCN(CC1)c1ccccn1)N1CCCCCC1 > (2994) 6-azaperhydroepinyl-1-phenyl-4-(4-(2-pyridyl)piperazinyl)pyrazolo[5,4-d]pyrimi dine > (2994) 8 > (2994) 4 > (2994) 0 > (2994) -5.91038799285889 > (2994) 5.11125564575195 > (2994) 0 > (2994) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -1.2700 1.2200 0.0000 N 0 0 0 0 0 0 -1.2700 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 1.7100 0.0000 C 0 0 0 0 0 0 -0.4200 2.6800 0.0000 O 0 0 0 0 0 0 1.2700 1.7100 0.0000 C 0 0 0 0 0 0 2.1100 1.2200 0.0000 C 0 0 0 0 0 0 2.1100 0.2400 0.0000 C 0 0 0 0 0 0 1.2700 -0.2400 0.0000 N 0 0 0 0 0 0 1.2700 -1.2200 0.0000 C 0 0 0 0 0 0 2.1100 -1.7100 0.0000 C 0 0 0 0 0 0 2.1100 -2.6800 0.0000 C 0 0 0 0 0 0 3.8000 -2.6800 0.0000 C 0 0 0 0 0 0 3.8000 -1.7100 0.0000 C 0 0 0 0 0 0 2.9600 -1.2200 0.0000 O 0 0 0 0 0 0 2.9600 -0.2400 0.0000 N 0 0 0 0 0 0 2.9600 1.7100 0.0000 C 0 0 0 0 0 0 3.8000 1.2200 0.0000 N 0 0 0 0 0 0 2.9600 2.6800 0.0000 O 0 0 0 0 0 0 -2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9600 0.2400 0.0000 C 0 0 0 0 0 0 -2.9600 1.2200 0.0000 C 0 0 0 0 0 0 -2.1100 1.7100 0.0000 C 0 0 0 0 0 0 -3.8000 1.7100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 25 1 0 2 3 2 0 2 22 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 19 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 19 21 2 0 22 23 2 0 23 24 1 0 24 25 2 0 24 26 1 0 M END > (2995) R634565 > (2995) C18H15N5O3 > (2995) 349.348999023438 > (2995) > (2995) 38 > (2995) C > (2995) 6 > (2995) MyriaScreenII > (2995) http://myriascreen.com/ > (2995) n12c(nc3c(c1=O)cc(c(n3Cc1ccco1)=N)C(N)=O)ccc(c2)C > (2995) 1-(2-furylmethyl)-2-imino-8-methyl-5-oxo-1,6-dihydropyridino[2,3-d]pyridino[1, 2-a]pyrimidine-3-carboxamide > (2995) 8 > (2995) 4 > (2995) 3 > (2995) -3.74085187911987 > (2995) 1.3096159696579 > (2995) 3 > (2995) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -3.3700 -1.7000 0.0000 S 0 0 0 0 0 0 -2.5300 -1.2100 0.0000 C 0 0 0 0 0 0 -2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 -4.2100 -0.2400 0.0000 N 0 0 0 0 0 0 -4.2100 -1.2100 0.0000 C 0 0 0 0 0 0 -5.0500 -1.7000 0.0000 N 0 0 0 0 0 0 -1.6900 0.2400 0.0000 O 0 0 0 0 0 0 -1.6900 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 N 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 3.3600 0.2400 0.0000 N 0 0 0 0 0 0 4.2000 -0.2400 0.0000 C 0 0 0 0 0 0 5.0500 0.2400 0.0000 C 0 0 0 0 0 0 5.0500 1.2200 0.0000 O 0 0 0 0 0 0 4.2000 1.7000 0.0000 C 0 0 0 0 0 0 3.3600 1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 8 1 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 2 0 8 9 1 0 9 10 1 0 9 23 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (2996) R634999 > (2996) C15H18N4O3S > (2996) 334.399078369141 > (2996) > (2996) 38 > (2996) D > (2996) 6 > (2996) MyriaScreenII > (2996) http://myriascreen.com/ > (2996) S1C(C(NC1=N)=O)CC(Nc1ccc(cc1)N1CCOCC1)=O > (2996) 2-(2-imino-4-oxo(1,3-thiazolidin-5-yl))-N-(4-morpholin-4-ylphenyl)acetamide > (2996) 7 > (2996) 4 > (2996) 2 > (2996) -2.9591646194458 > (2996) -0.929449737071991 > (2996) 3 > (2996) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 -1.2200 1.1700 0.0000 O 0 0 0 0 0 0 -1.2200 0.2300 0.0000 N 0 0 0 0 0 0 -0.4100 -0.2300 0.0000 C 0 0 0 0 0 0 0.4100 0.2300 0.0000 C 0 0 0 0 0 0 0.4100 1.1700 0.0000 C 0 0 0 0 0 0 1.2200 1.6400 0.0000 C 0 0 0 0 0 0 2.0300 1.1700 0.0000 N 0 0 0 0 0 0 2.0300 0.2300 0.0000 C 0 0 0 0 0 0 2.6900 -0.4300 0.0000 O 0 0 0 0 0 0 2.8400 1.6400 0.0000 C 0 0 0 0 0 0 3.6500 1.1700 0.0000 C 0 0 0 0 0 0 4.4600 1.6400 0.0000 C 0 0 0 0 0 0 4.4600 2.5700 0.0000 C 0 0 0 0 0 0 3.6500 3.0400 0.0000 C 0 0 0 0 0 0 2.8400 2.5700 0.0000 C 0 0 0 0 0 0 1.2200 2.5700 0.0000 O 0 0 0 0 0 0 -0.4100 -1.1700 0.0000 C 0 0 0 0 0 0 0.4100 -1.6400 0.0000 C 0 0 0 0 0 0 -0.4100 -3.0400 0.0000 C 0 0 0 0 0 0 -1.2200 -2.5700 0.0000 C 0 0 0 0 0 0 -1.2200 -1.6400 0.0000 S 0 0 0 0 0 0 -2.0300 -0.2300 0.0000 C 0 0 0 0 0 0 -2.0300 -1.1700 0.0000 C 0 0 0 0 0 0 -2.8400 -1.6400 0.0000 C 0 0 0 0 0 0 -3.6500 -1.1700 0.0000 C 0 0 0 0 0 0 -3.6500 -0.2300 0.0000 C 0 0 0 0 0 0 -2.8400 0.2300 0.0000 C 0 0 0 0 0 0 -4.4600 -1.6400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 6 16 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 20 21 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 28 1 0 26 27 2 0 M END > (2997) R635138 > (2997) C21H15ClN2O3S > (2997) 410.880493164063 > (2997) > (2997) 38 > (2997) E > (2997) 6 > (2997) MyriaScreenII > (2997) http://myriascreen.com/ > (2997) O1N(C(C2C1C(N(C2=O)c1ccccc1)=O)c1cccs1)c1ccc(cc1)Cl > (2997) 5-(4-chlorophenyl)-2-phenyl-6-(2-thienyl)-2,4,5,6,3a,6a-hexahydro-4-oxa-2,5-di azapentalene-1,3-dione > (2997) 5 > (2997) 4 > (2997) 1 > (2997) -5.21742248535156 > (2997) 4.56050586700439 > (2997) 3 > (2997) 0 $$$$ 12131116032D http://www.chemnavigator.com 33 38 0 0 0 0 0 0 0 0999 V2000 -2.8700 0.4700 0.0000 O 0 0 0 0 0 0 -2.8700 -0.4700 0.0000 N 0 0 0 0 0 0 -2.0500 -0.9500 0.0000 C 0 0 0 0 0 0 -1.2300 -0.4700 0.0000 C 0 0 0 0 0 0 -1.2300 0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 0.9500 0.0000 C 0 0 0 0 0 0 0.4100 0.4700 0.0000 N 0 0 0 0 0 0 0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 1.0800 -1.1400 0.0000 O 0 0 0 0 0 0 1.2300 0.9500 0.0000 C 0 0 0 0 0 0 1.2300 1.8900 0.0000 C 0 0 0 0 0 0 2.0500 2.3600 0.0000 C 0 0 0 0 0 0 2.8700 1.8900 0.0000 C 0 0 0 0 0 0 2.8700 0.9500 0.0000 C 0 0 0 0 0 0 2.0500 0.4700 0.0000 C 0 0 0 0 0 0 3.6800 2.3600 0.0000 N 0 0 0 0 0 0 4.5000 1.8900 0.0000 C 0 0 0 0 0 0 5.3200 2.3600 0.0000 C 0 0 0 0 0 0 5.3200 3.3100 0.0000 O 0 0 0 0 0 0 4.5000 3.7800 0.0000 C 0 0 0 0 0 0 3.6800 3.3100 0.0000 C 0 0 0 0 0 0 -0.4100 1.8900 0.0000 O 0 0 0 0 0 0 -2.0500 -1.8900 0.0000 C 0 0 0 0 0 0 -1.2300 -2.3600 0.0000 C 0 0 0 0 0 0 -2.0500 -3.7800 0.0000 C 0 0 0 0 0 0 -2.8700 -3.3100 0.0000 C 0 0 0 0 0 0 -2.8700 -2.3600 0.0000 O 0 0 0 0 0 0 -3.6800 -0.9500 0.0000 C 0 0 0 0 0 0 -3.6800 -1.8900 0.0000 C 0 0 0 0 0 0 -4.5000 -2.3600 0.0000 C 0 0 0 0 0 0 -5.3200 -1.8900 0.0000 C 0 0 0 0 0 0 -5.3200 -0.9500 0.0000 C 0 0 0 0 0 0 -4.5000 -0.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 28 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 6 22 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 23 24 2 0 23 27 1 0 24 25 1 0 25 26 2 0 26 27 1 0 28 29 2 0 28 33 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 M END > (2998) R635294 > (2998) C25H23N3O5 > (2998) 445.474853515625 > (2998) > (2998) 38 > (2998) F > (2998) 6 > (2998) MyriaScreenII > (2998) http://myriascreen.com/ > (2998) O1N(C(C2C1C(N(C2=O)c1ccc(cc1)N1CCOCC1)=O)c1ccco1)c1ccccc1 > (2998) 6-(2-furyl)-2-(4-morpholin-4-ylphenyl)-5-phenyl-2,4,5,6,3a,6a-hexahydro-4-oxa- 2,5-diazapentalene-1,3-dione > (2998) 8 > (2998) 4 > (2998) 1 > (2998) -5.11578941345215 > (2998) 3.33373928070068 > (2998) 5 > (2998) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 31 0 0 0 0 0 0 0 0999 V2000 -1.6200 1.1700 0.0000 O 0 0 0 0 0 0 -1.6200 0.2300 0.0000 N 0 0 0 0 0 0 -0.8100 -0.2300 0.0000 C 0 0 0 0 0 0 0.0000 0.2300 0.0000 C 0 0 0 0 0 0 0.0000 1.1700 0.0000 C 0 0 0 0 0 0 0.8100 1.6300 0.0000 C 0 0 0 0 0 0 1.6200 1.1700 0.0000 N 0 0 0 0 0 0 1.6200 0.2300 0.0000 C 0 0 0 0 0 0 2.2800 -0.4300 0.0000 O 0 0 0 0 0 0 2.4300 1.6300 0.0000 C 0 0 0 0 0 0 2.4300 2.5700 0.0000 C 0 0 0 0 0 0 3.2300 3.0400 0.0000 C 0 0 0 0 0 0 4.0400 2.5700 0.0000 C 0 0 0 0 0 0 4.0400 1.6300 0.0000 C 0 0 0 0 0 0 3.2300 1.1700 0.0000 C 0 0 0 0 0 0 0.8100 2.5700 0.0000 O 0 0 0 0 0 0 -0.8100 -1.1700 0.0000 C 0 0 0 0 0 0 0.0000 -1.6300 0.0000 C 0 0 0 0 0 0 -0.8100 -3.0400 0.0000 C 0 0 0 0 0 0 -1.6200 -2.5700 0.0000 C 0 0 0 0 0 0 -1.6200 -1.6300 0.0000 O 0 0 0 0 0 0 -2.4300 -0.2300 0.0000 C 0 0 0 0 0 0 -2.4300 -1.1700 0.0000 C 0 0 0 0 0 0 -3.2400 -1.6300 0.0000 C 0 0 0 0 0 0 -4.0400 -1.1700 0.0000 C 0 0 0 0 0 0 -4.0400 -0.2300 0.0000 C 0 0 0 0 0 0 -3.2300 0.2300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 6 16 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 20 21 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (2999) R635308 > (2999) C21H16N2O4 > (2999) 360.369110107422 > (2999) > (2999) 38 > (2999) G > (2999) 6 > (2999) MyriaScreenII > (2999) http://myriascreen.com/ > (2999) O1N(C(C2C1C(N(C2=O)c1ccccc1)=O)c1ccco1)c1ccccc1 > (2999) 6-(2-furyl)-2,5-diphenyl-2,4,5,6,3a,6a-hexahydro-4-oxa-2,5-diazapentalene-1,3- dione > (2999) 6 > (2999) 4 > (2999) 1 > (2999) -4.72918510437012 > (2999) 3.47056889533997 > (2999) 4 > (2999) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.9800 0.4000 0.0000 O 0 0 0 0 0 0 -2.7700 0.8500 0.0000 C 0 0 0 0 0 0 -2.7700 1.7700 0.0000 C 0 0 0 0 0 0 -1.1900 1.7700 0.0000 C 0 0 0 0 0 0 -1.1900 0.8500 0.0000 C 0 0 0 0 0 0 -0.4000 0.4000 0.0000 C 0 0 0 0 0 0 0.3900 0.8500 0.0000 N 0 0 0 0 0 0 1.1900 0.4000 0.0000 C 0 0 0 0 0 0 1.1900 -0.5200 0.0000 C 0 0 0 0 0 0 1.9800 -0.9800 0.0000 S 0 0 0 0 0 0 2.7700 -0.5200 0.0000 C 0 0 0 0 0 0 2.7700 0.4000 0.0000 C 0 0 0 0 0 0 1.5200 -1.7700 0.0000 O 0 0 0 0 0 0 2.6300 -1.6300 0.0000 O 0 0 0 0 0 0 -0.4000 -0.5200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 15 2 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 10 13 2 0 10 14 2 0 11 12 1 0 M END > (3000) R636274 > (3000) C9H11NO4S > (3000) 229.256683349609 > (3000) > (3000) 38 > (3000) H > (3000) 6 > (3000) MyriaScreenII > (3000) http://myriascreen.com/ > (3000) o1cccc1C(NC1CS(CC1)(=O)=O)=O > (3000) N-(1,1-dioxothiolan-3-yl)-2-furylcarboxamide > (3000) 5 > (3000) 4 > (3000) 2 > (3000) -2.45456600189209 > (3000) -1.2760181427002 > (3000) 4 > (3000) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 1.3400 -0.0200 0.0000 C 0 0 0 0 0 0 0.7200 -0.8000 0.0000 C 0 0 0 0 0 0 1.2800 -1.6200 0.0000 N 0 0 0 0 0 0 2.2400 -1.3600 0.0000 N 0 0 0 0 0 0 2.2800 -0.3800 0.0000 N 0 0 0 0 0 0 -0.2800 -0.8000 0.0000 C 0 0 0 0 0 0 -0.7800 0.0700 0.0000 C 0 0 0 0 0 0 -1.7800 0.0700 0.0000 C 0 0 0 0 0 0 -2.2800 -0.8000 0.0000 C 0 0 0 0 0 0 -1.7800 -1.6700 0.0000 C 0 0 0 0 0 0 -0.7800 -1.6700 0.0000 C 0 0 0 0 0 0 1.0800 0.9500 0.0000 C 0 0 0 0 0 0 1.7800 1.6700 0.0000 O 0 0 0 0 0 0 0.1300 1.2000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 12 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 12 14 1 0 M END > (3001) ST073284 > (3001) C9H7N3O2 > (3001) 189.173599243164 > (3001) > (3001) 38 > (3001) A > (3001) 7 > (3001) MyriaScreenII > (3001) http://myriascreen.com/ > (3001) c1(c(n[nH]n1)c1ccccc1)C(=O)O > (3001) 5-phenyl-2H-1,2,3-triazole-4-carboxylic acid > (3001) 5 > (3001) 4 > (3001) 2 > (3001) -2.87545204162598 > (3001) 1.41588842868805 > (3001) 2 > (3001) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 1.7100 -0.7400 0.0000 C 0 0 0 0 0 0 0.8500 -0.2500 0.0000 C 0 0 0 0 0 0 -0.0200 -0.7400 0.0000 C 0 0 0 0 0 0 -0.0200 -1.7600 0.0000 C 0 0 0 0 0 0 0.8500 -2.2500 0.0000 N 0 0 0 0 0 0 1.7100 -1.7300 0.0000 C 0 0 0 0 0 0 2.6100 -2.2200 0.0000 C 0 0 0 0 0 0 -0.8800 -2.2500 0.0000 C 0 0 0 0 0 0 -1.7400 -1.7300 0.0000 C 0 0 0 0 0 0 -1.7400 -0.7400 0.0000 C 0 0 0 0 0 0 -0.8800 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8800 0.7700 0.0000 O 0 0 0 0 0 0 -2.6100 -2.2200 0.0000 C 0 0 0 0 0 0 -3.4700 -1.7300 0.0000 C 0 0 0 0 0 0 -3.4700 -0.7400 0.0000 Cl 0 0 0 0 0 0 -4.3300 -2.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -3.2100 0.0000 C 0 0 0 0 0 0 -3.4700 -3.7300 0.0000 C 0 0 0 0 0 0 -2.6100 -3.2400 0.0000 C 0 0 0 0 0 0 0.8500 0.7400 0.0000 C 0 0 0 0 0 0 1.7100 1.2600 0.0000 C 0 0 0 0 0 0 1.7100 2.2500 0.0000 C 0 0 0 0 0 0 0.8500 2.7500 0.0000 C 0 0 0 0 0 0 -0.0200 2.2500 0.0000 C 0 0 0 0 0 0 -0.0200 1.2300 0.0000 C 0 0 0 0 0 0 -0.8600 2.7600 0.0000 O 0 0 0 0 0 0 -0.8500 3.7300 0.0000 C 0 0 0 0 0 0 2.9600 1.2600 0.0000 O 0 0 0 0 0 0 3.4900 2.1400 0.0000 C 0 0 0 0 0 0 2.6100 -0.2800 0.0000 C 0 0 0 0 0 0 2.6200 0.5100 0.0000 O 0 0 0 0 0 0 3.4700 -0.8000 0.0000 O 0 0 0 0 0 0 4.3300 -0.3400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 30 1 0 2 3 1 0 2 20 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 2 0 13 14 2 0 13 19 1 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 2 0 20 25 1 0 21 22 1 0 21 28 1 0 22 23 2 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 28 29 1 0 30 31 2 0 30 32 1 0 32 33 1 0 M END > (3002) ST073319 > (3002) C26H26ClNO5 > (3002) 467.948883056641 > (3002) > (3002) 38 > (3002) B > (3002) 7 > (3002) MyriaScreenII > (3002) http://myriascreen.com/ > (3002) C=1(C(C=2C(CC(CC2NC1C)c1c(Cl)cccc1)=O)c1c(ccc(c1)OC)OC)C(=O)OC > (3002) methyl 4-(2,5-dimethoxyphenyl)-7-(2-chlorophenyl)-2-methyl-5-oxo-1,4,6,7,8-pen tahydroquinoline-3-carboxylate > (3002) 6 > (3002) 3 > (3002) 6 > (3002) -5.90299224853516 > (3002) 6.18145513534546 > (3002) 5 > (3002) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 1.6100 0.5000 0.0000 C 0 0 0 0 0 0 1.6100 -0.5100 0.0000 C 0 0 0 0 0 0 0.7500 -1.0100 0.0000 C 0 0 0 0 0 0 0.7500 -2.0000 0.0000 C 0 0 0 0 0 0 1.6100 -2.5100 0.0000 C 0 0 0 0 0 0 2.4800 -2.0000 0.0000 C 0 0 0 0 0 0 2.4800 -1.0100 0.0000 C 0 0 0 0 0 0 2.5000 1.0100 0.0000 C 0 0 0 0 0 0 3.3700 0.5100 0.0000 C 0 0 0 0 0 0 4.2300 1.0100 0.0000 C 0 0 0 0 0 0 4.2300 2.0100 0.0000 C 0 0 0 0 0 0 3.3700 2.5100 0.0000 C 0 0 0 0 0 0 2.5000 2.0100 0.0000 C 0 0 0 0 0 0 0.7500 0.9900 0.0000 C 0 0 0 0 0 0 -0.1200 0.5000 0.0000 C 0 0 0 0 0 0 -0.9800 0.9900 0.0000 N 0 0 0 0 0 0 -1.8400 0.5000 0.0000 C 0 0 0 0 0 0 -2.7100 0.9900 0.0000 C 0 0 0 0 0 0 -3.6600 0.6900 0.0000 C 0 0 0 0 0 0 -4.2300 1.5200 0.0000 C 0 0 0 0 0 0 -3.6600 2.3200 0.0000 C 0 0 0 0 0 0 -2.7100 2.0100 0.0000 O 0 0 0 0 0 0 -0.1200 -0.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 18 19 2 0 18 22 1 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (3003) ST073365 > (3003) C20H19NO2 > (3003) 305.376403808594 > (3003) > (3003) 38 > (3003) C > (3003) 7 > (3003) MyriaScreenII > (3003) http://myriascreen.com/ > (3003) C(c1ccccc1)(c1ccccc1)CC(NCc1ccco1)=O > (3003) N-(2-furylmethyl)-3,3-diphenylpropanamide > (3003) 3 > (3003) 4 > (3003) 4 > (3003) -5.0634069442749 > (3003) 5.45505428314209 > (3003) 2 > (3003) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.9100 -0.5000 0.0000 C 0 0 0 0 0 0 -0.9100 0.5000 0.0000 C 0 0 0 0 0 0 -0.0600 0.9900 0.0000 C 0 0 0 0 0 0 0.8100 0.5100 0.0000 C 0 0 0 0 0 0 0.8200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.0400 -0.9800 0.0000 N 0 0 0 0 0 0 1.7300 -0.9800 0.0000 C 0 0 0 0 0 0 1.7300 -2.0200 0.0000 O 0 0 0 0 0 0 2.6100 -0.4600 0.0000 O 0 0 0 0 0 0 -0.0700 2.0200 0.0000 C 0 0 0 0 0 0 -1.7600 0.9700 0.0000 C 0 0 0 0 0 0 -2.6100 0.4900 0.0000 C 0 0 0 0 0 0 -2.6100 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7600 -0.9900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 14 2 0 2 3 1 0 2 11 2 0 3 4 2 0 3 10 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 2 0 11 12 1 0 12 13 2 0 13 14 1 0 M END > (3004) ST073382 > (3004) C11H9NO2 > (3004) 187.197998046875 > (3004) > (3004) 38 > (3004) D > (3004) 7 > (3004) MyriaScreenII > (3004) http://myriascreen.com/ > (3004) c12c(c(cc(n1)C(O)=O)C)cccc2 > (3004) 4-methylquinoline-2-carboxylic acid > (3004) 3 > (3004) 4 > (3004) 2 > (3004) -3.37591290473938 > (3004) 2.23482894897461 > (3004) 2 > (3004) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 1.9800 -0.0700 0.0000 C 0 0 0 0 0 0 1.0200 0.4900 0.0000 C 0 0 0 0 0 0 0.0200 0.4900 0.0000 N 0 0 0 0 0 0 -0.8600 -0.0200 0.0000 C 0 0 0 0 0 0 -1.7300 0.4900 0.0000 C 0 0 0 0 0 0 -2.5900 -0.0200 0.0000 C 0 0 0 0 0 0 -2.5900 -1.0100 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5200 0.0000 C 0 0 0 0 0 0 -0.8600 -1.0100 0.0000 C 0 0 0 0 0 0 -3.4500 -1.5200 0.0000 C 0 0 0 0 0 0 1.4800 1.5200 0.0000 O 0 0 0 0 0 0 2.6200 -0.8400 0.0000 C 0 0 0 0 0 0 3.4500 -0.5000 0.0000 C 0 0 0 0 0 0 1.6000 -1.0200 0.0000 C 0 0 0 0 0 0 2.5100 0.5700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 14 1 0 1 15 1 0 2 3 1 0 2 11 2 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 12 13 1 0 M END > (3005) ST073392 > (3005) C13H19NO > (3005) 205.300003051758 > (3005) > (3005) 38 > (3005) E > (3005) 7 > (3005) MyriaScreenII > (3005) http://myriascreen.com/ > (3005) C(C(Nc1ccc(C)cc1)=O)(CC)(C)C > (3005) 2,2-dimethyl-N-(4-methylphenyl)butanamide > (3005) 2 > (3005) 4 > (3005) 2 > (3005) -4.3782787322998 > (3005) 4.91351413726807 > (3005) 1 > (3005) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -0.6000 1.2800 0.0000 N 0 0 0 0 0 0 0.3600 1.2800 0.0000 C 0 0 0 0 0 0 0.8400 0.4400 0.0000 N 0 0 0 0 0 0 1.8000 0.4400 0.0000 C 0 0 0 0 0 0 2.2800 1.2800 0.0000 C 0 0 0 0 0 0 3.2400 1.2800 0.0000 C 0 0 0 0 0 0 3.7200 0.4400 0.0000 C 0 0 0 0 0 0 3.2400 -0.4000 0.0000 C 0 0 0 0 0 0 2.2800 -0.4000 0.0000 C 0 0 0 0 0 0 1.7800 2.1300 0.0000 O 0 0 0 0 0 0 2.2800 2.9700 0.0000 C 0 0 0 0 0 0 0.4700 -1.5600 0.0000 C 0 0 0 0 0 0 1.0800 -2.2700 0.0000 C 0 0 0 0 0 0 1.8300 -1.5700 0.0000 F 0 0 0 0 0 0 0.4500 -2.9500 0.0000 F 0 0 0 0 0 0 1.7700 -2.9700 0.0000 F 0 0 0 0 0 0 -0.4600 -1.7700 0.0000 O 0 0 0 0 0 0 -1.1600 0.4800 0.0000 C 0 0 0 0 0 0 -2.0600 0.8000 0.0000 C 0 0 0 0 0 0 -2.0600 1.7700 0.0000 C 0 0 0 0 0 0 -1.1600 2.0500 0.0000 C 0 0 0 0 0 0 -0.8400 2.9700 0.0000 O 0 0 0 0 0 0 -2.9000 2.2400 0.0000 C 0 0 0 0 0 0 -3.7200 1.7700 0.0000 C 0 0 0 0 0 0 -3.7200 0.8000 0.0000 C 0 0 0 0 0 0 -2.9000 0.3200 0.0000 C 0 0 0 0 0 0 -0.8400 -0.4000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 21 1 0 2 3 1 0 3 4 1 0 3 12 1 0 4 5 1 0 4 9 2 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 12 13 1 0 12 17 2 0 13 14 1 0 13 15 1 0 13 16 1 0 18 19 1 0 18 27 2 0 19 20 2 0 19 26 1 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (3006) ST073436 > (3006) C18H13F3N2O4 > (3006) 378.307495117188 > (3006) > (3006) 38 > (3006) F > (3006) 7 > (3006) MyriaScreenII > (3006) http://myriascreen.com/ > (3006) N1(CN(c2c(cccc2)OC)C(C(F)(F)F)=O)C(c2ccccc2C1=O)=O > (3006) N-[(1,3-dioxobenzo[c]azolin-2-yl)methyl]-2,2,2-trifluoro-N-(2-methoxyphenyl)ac etamide > (3006) 6 > (3006) 4 > (3006) 2 > (3006) -3.75108957290649 > (3006) 0.700690388679504 > (3006) 4 > (3006) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 23 0 0 0 0 0 0 0 0999 V2000 -0.5800 -0.4400 0.0000 C 0 0 0 0 0 0 0.3900 -0.1800 0.0000 C 0 0 0 0 0 0 1.1000 -0.8800 0.0000 N 0 0 0 0 0 0 2.0600 -0.6200 0.0000 C 0 0 0 0 0 0 2.7800 -1.3300 0.0000 C 0 0 0 0 0 0 2.5200 -2.2900 0.0000 C 0 0 0 0 0 0 3.2400 -3.0100 0.0000 C 0 0 0 0 0 0 1.5600 -2.5600 0.0000 C 0 0 0 0 0 0 2.3200 0.3500 0.0000 C 0 0 0 0 0 0 3.2900 0.6100 0.0000 N 0 0 0 0 0 0 1.6100 1.0600 0.0000 O 0 0 0 0 0 0 0.8000 0.6600 0.0000 O 0 0 0 0 0 0 -1.2900 0.2700 0.0000 N 0 0 0 0 0 0 -0.7900 1.1300 0.0000 C 0 0 0 0 0 0 -1.2900 2.0000 0.0000 O 0 0 0 0 0 0 -2.2900 2.0000 0.0000 C 0 0 0 0 0 0 -3.2900 2.0000 0.0000 C 0 0 0 0 0 0 -2.2900 3.0100 0.0000 C 0 0 0 0 0 0 -2.2900 1.0000 0.0000 C 0 0 0 0 0 0 0.2200 1.1300 0.0000 O 0 0 0 0 0 0 -0.8400 -1.4100 0.0000 C 0 0 0 0 0 0 -1.8100 -1.6700 0.0000 C 0 0 0 0 0 0 -2.0600 -2.6400 0.0000 C 0 0 0 0 0 0 -2.5200 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 21 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 1 0 9 10 1 0 9 11 2 0 13 14 1 0 14 15 1 0 14 20 2 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 21 22 1 0 22 23 1 0 22 24 1 0 M END > (3007) ST073441 > (3007) C17H33N3O4 > (3007) 343.466827392578 > (3007) > (3007) 38 > (3007) G > (3007) 7 > (3007) MyriaScreenII > (3007) http://myriascreen.com/ > (3007) C(C(NC(OC(C)(C)C)=O)CC(C)C)(NC(CC(C)C)C(N)=O)=O > (3007) 2-[(tert-butoxy)carbonylamino]-N-(1-carbamoyl-3-methylbutyl)-4-methylpentanami de > (3007) 7 > (3007) 4 > (3007) 9 > (3007) -4.18690538406372 > (3007) 3.04419279098511 > (3007) 4 > (3007) 4 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 0.5100 0.6300 0.0000 C 0 0 0 0 0 0 0.1900 1.6000 0.0000 C 0 0 0 0 0 0 -0.8100 1.6000 0.0000 C 0 0 0 0 0 0 -1.1100 0.6300 0.0000 C 0 0 0 0 0 0 -0.3200 0.0600 0.0000 S 0 0 0 0 0 0 -2.0800 0.3300 0.0000 C 0 0 0 0 0 0 -2.8100 1.0300 0.0000 N 0 0 0 0 0 0 -3.7800 0.7300 0.0000 C 0 0 0 0 0 0 -4.5000 1.4200 0.0000 C 0 0 0 0 0 0 -2.5800 2.0000 0.0000 C 0 0 0 0 0 0 -3.3000 2.6900 0.0000 C 0 0 0 0 0 0 -2.3100 -0.6400 0.0000 O 0 0 0 0 0 0 -1.4100 2.4000 0.0000 C 0 0 0 0 0 0 0.7800 2.4000 0.0000 C 0 0 0 0 0 0 1.3700 3.2100 0.0000 N 0 0 0 0 0 0 1.4500 0.3300 0.0000 N 0 0 0 0 0 0 2.1800 1.0000 0.0000 C 0 0 0 0 0 0 3.1400 0.7000 0.0000 C 0 0 0 0 0 0 3.8600 1.3800 0.0000 C 0 0 0 0 0 0 4.8200 1.0700 0.0000 C 0 0 0 0 0 0 5.0300 0.1000 0.0000 C 0 0 0 0 0 0 4.2900 -0.5700 0.0000 C 0 0 0 0 0 0 3.3400 -0.2700 0.0000 C 0 0 0 0 0 0 5.5500 1.7500 0.0000 C 0 0 0 0 0 0 1.9700 1.9800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 14 1 0 3 4 2 0 3 13 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 12 2 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 14 15 3 0 16 17 1 0 17 18 1 0 17 25 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 20 24 1 0 21 22 1 0 22 23 2 0 M END > (3008) ST073448 > (3008) C19H21N3O2S > (3008) 355.460754394531 > (3008) > (3008) 38 > (3008) H > (3008) 7 > (3008) MyriaScreenII > (3008) http://myriascreen.com/ > (3008) c1(c(c(C)c(s1)C(N(CC)CC)=O)C#N)NC(c1cc(ccc1)C)=O > (3008) {4-cyano-3-methyl-5-[(3-methylphenyl)carbonylamino](2-thienyl)}-N,N-diethylcar boxamide > (3008) 5 > (3008) 4 > (3008) 4 > (3008) -4.73756408691406 > (3008) 3.754070520401 > (3008) 2 > (3008) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -1.5800 0.1500 0.0000 C 0 0 0 0 0 0 -0.8000 -0.4200 0.0000 S 0 0 0 0 0 0 0.0400 0.1500 0.0000 C 0 0 0 0 0 0 -0.2800 1.1200 0.0000 C 0 0 0 0 0 0 -1.2800 1.1200 0.0000 C 0 0 0 0 0 0 -1.8800 1.9200 0.0000 C 0 0 0 0 0 0 0.3000 1.9200 0.0000 C 0 0 0 0 0 0 0.9000 2.7200 0.0000 N 0 0 0 0 0 0 0.9800 -0.1600 0.0000 N 0 0 0 0 0 0 1.1800 -1.1300 0.0000 C 0 0 0 0 0 0 2.1400 -1.4400 0.0000 C 0 0 0 0 0 0 2.3400 -2.4100 0.0000 C 0 0 0 0 0 0 3.2900 -2.7200 0.0000 C 0 0 0 0 0 0 4.0300 -2.0500 0.0000 C 0 0 0 0 0 0 3.8100 -1.0700 0.0000 C 0 0 0 0 0 0 2.8700 -0.7700 0.0000 C 0 0 0 0 0 0 4.9800 -2.3500 0.0000 C 0 0 0 0 0 0 0.4400 -1.8000 0.0000 O 0 0 0 0 0 0 -2.5500 -0.1600 0.0000 C 0 0 0 0 0 0 -2.7600 -1.1500 0.0000 N 0 0 0 0 0 0 -2.0100 -1.8100 0.0000 C 0 0 0 0 0 0 -2.2100 -2.7900 0.0000 C 0 0 0 0 0 0 -3.7200 -1.4600 0.0000 C 0 0 0 0 0 0 -3.9100 -2.4400 0.0000 C 0 0 0 0 0 0 -3.3000 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 19 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 3 0 9 10 1 0 10 11 1 0 10 18 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 19 20 1 0 19 25 2 0 20 21 1 0 20 23 1 0 21 22 1 0 23 24 1 0 M END > (3009) ST073449 > (3009) C19H21N3O2S > (3009) 355.460754394531 > (3009) > (3009) 38 > (3009) A > (3009) 8 > (3009) MyriaScreenII > (3009) http://myriascreen.com/ > (3009) c1(sc(NC(c2ccc(C)cc2)=O)c(c1C)C#N)C(N(CC)CC)=O > (3009) N-[5-(N,N-diethylcarbamoyl)-3-cyano-4-methyl(2-thienyl)](4-methylphenyl)carbox amide > (3009) 5 > (3009) 4 > (3009) 3 > (3009) -4.7266583442688 > (3009) 3.71764540672302 > (3009) 2 > (3009) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -1.5800 0.1500 0.0000 C 0 0 0 0 0 0 -0.8000 -0.4200 0.0000 S 0 0 0 0 0 0 0.0400 0.1500 0.0000 C 0 0 0 0 0 0 -0.2800 1.1200 0.0000 C 0 0 0 0 0 0 -1.2800 1.1200 0.0000 C 0 0 0 0 0 0 -1.8800 1.9200 0.0000 C 0 0 0 0 0 0 0.3000 1.9200 0.0000 C 0 0 0 0 0 0 0.9000 2.7200 0.0000 N 0 0 0 0 0 0 0.9800 -0.1600 0.0000 N 0 0 0 0 0 0 1.1800 -1.1300 0.0000 C 0 0 0 0 0 0 2.1400 -1.4400 0.0000 C 0 0 0 0 0 0 2.3400 -2.4100 0.0000 C 0 0 0 0 0 0 3.2900 -2.7200 0.0000 C 0 0 0 0 0 0 4.0300 -2.0500 0.0000 C 0 0 0 0 0 0 3.8100 -1.0700 0.0000 C 0 0 0 0 0 0 2.8700 -0.7700 0.0000 C 0 0 0 0 0 0 4.9800 -2.3500 0.0000 F 0 0 0 0 0 0 0.4400 -1.8000 0.0000 O 0 0 0 0 0 0 -2.5500 -0.1600 0.0000 C 0 0 0 0 0 0 -2.7600 -1.1500 0.0000 N 0 0 0 0 0 0 -3.7200 -1.4600 0.0000 C 0 0 0 0 0 0 -3.9100 -2.4400 0.0000 C 0 0 0 0 0 0 -2.0100 -1.8100 0.0000 C 0 0 0 0 0 0 -2.2100 -2.7900 0.0000 C 0 0 0 0 0 0 -3.3000 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 19 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 3 0 9 10 1 0 10 11 1 0 10 18 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 19 20 1 0 19 25 2 0 20 21 1 0 20 23 1 0 21 22 1 0 23 24 1 0 M END > (3010) ST073461 > (3010) C18H18FN3O2S > (3010) 359.424346923828 > (3010) > (3010) 38 > (3010) B > (3010) 8 > (3010) MyriaScreenII > (3010) http://myriascreen.com/ > (3010) c1(sc(NC(c2ccc(F)cc2)=O)c(c1C)C#N)C(N(CC)CC)=O > (3010) N-[5-(N,N-diethylcarbamoyl)-3-cyano-4-methyl(2-thienyl)](4-fluorophenyl)carbox amide > (3010) 5 > (3010) 4 > (3010) 3 > (3010) -4.47699928283691 > (3010) 3.10824775695801 > (3010) 2 > (3010) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.6800 -0.1100 0.0000 C 0 0 0 0 0 0 -1.6900 -0.2200 0.0000 C 0 0 0 0 0 0 -1.1000 0.5700 0.0000 N 0 0 0 0 0 0 -0.0800 0.4400 0.0000 C 0 0 0 0 0 0 0.2700 -0.4800 0.0000 C 0 0 0 0 0 0 1.2800 -0.6200 0.0000 C 0 0 0 0 0 0 1.8800 0.1500 0.0000 C 0 0 0 0 0 0 1.5200 1.0900 0.0000 C 0 0 0 0 0 0 0.5500 1.2300 0.0000 C 0 0 0 0 0 0 2.8800 0.0100 0.0000 C 0 0 0 0 0 0 3.2700 -0.9000 0.0000 C 0 0 0 0 0 0 2.6600 -1.7000 0.0000 O 0 0 0 0 0 0 4.2700 -1.0200 0.0000 O 0 0 0 0 0 0 -1.2900 -1.1600 0.0000 O 0 0 0 0 0 0 -3.0700 0.8000 0.0000 C 0 0 0 0 0 0 -4.0700 0.7100 0.0000 C 0 0 0 0 0 0 -4.2700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4300 -0.7700 0.0000 O 0 0 0 0 0 0 -2.5700 1.7000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 18 1 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 11 12 1 0 11 13 2 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 M END > (3011) ST073463 > (3011) C14H13NO4 > (3011) 259.261566162109 > (3011) > (3011) 38 > (3011) C > (3011) 8 > (3011) MyriaScreenII > (3011) http://myriascreen.com/ > (3011) c1(C(Nc2ccc(CC(O)=O)cc2)=O)c(cco1)C > (3011) 2-{4-[(3-methyl-2-furyl)carbonylamino]phenyl}acetic acid > (3011) 5 > (3011) 4 > (3011) 3 > (3011) -3.50870084762573 > (3011) 2.06657266616821 > (3011) 4 > (3011) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.4200 0.6900 0.0000 N 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 -0.2000 2.2000 0.0000 N 0 0 0 0 0 0 0.7900 2.2800 0.0000 N 0 0 0 0 0 0 1.1700 1.3400 0.0000 C 0 0 0 0 0 0 2.1600 1.1200 0.0000 S 0 0 0 0 0 0 2.8200 1.8500 0.0000 C 0 0 0 0 0 0 3.7900 1.6300 0.0000 C 0 0 0 0 0 0 4.7800 1.4400 0.0000 N 0 0 0 0 0 0 -1.3200 0.7400 0.0000 C 0 0 0 0 0 0 -2.1500 1.2300 0.0000 N 0 0 0 0 0 0 -3.0500 0.7400 0.0000 C 0 0 0 0 0 0 -3.9100 1.2300 0.0000 C 0 0 0 0 0 0 -4.7800 0.7200 0.0000 C 0 0 0 0 0 0 -4.7800 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9100 -0.7700 0.0000 C 0 0 0 0 0 0 -3.0500 -0.2800 0.0000 C 0 0 0 0 0 0 -2.1800 -0.8000 0.0000 C 0 0 0 0 0 0 -3.9100 2.2500 0.0000 C 0 0 0 0 0 0 0.5400 -0.2800 0.0000 C 0 0 0 0 0 0 1.4400 -0.6700 0.0000 C 0 0 0 0 0 0 1.5500 -1.6600 0.0000 C 0 0 0 0 0 0 0.7700 -2.2800 0.0000 C 0 0 0 0 0 0 -0.1500 -1.8500 0.0000 C 0 0 0 0 0 0 -0.2700 -0.8700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 1 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 3 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 13 19 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (3012) ST073496 > (3012) C19H19N5S > (3012) 349.459564208984 > (3012) > (3012) 38 > (3012) D > (3012) 8 > (3012) MyriaScreenII > (3012) http://myriascreen.com/ > (3012) n1(c(nnc1SCC#N)CNc1c(cccc1C)C)c1ccccc1 > (3012) 2-(5-{[(2,6-dimethylphenyl)amino]methyl}-4-phenyl-1,2,4-triazol-3-ylthio)ethan enitrile > (3012) 5 > (3012) 4 > (3012) 4 > (3012) -4.92630386352539 > (3012) 4.29445171356201 > (3012) 0 > (3012) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.8700 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2600 0.0000 N 0 0 0 0 0 0 -0.8700 0.2200 0.0000 C 0 0 0 0 0 0 -1.7400 -0.2700 0.0000 C 0 0 0 0 0 0 -2.6000 0.2200 0.0000 C 0 0 0 0 0 0 -3.4700 -0.2800 0.0000 C 0 0 0 0 0 0 -3.4700 -1.2800 0.0000 C 0 0 0 0 0 0 -2.5900 -1.7700 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2800 0.0000 N 0 0 0 0 0 0 -0.8700 1.2200 0.0000 O 0 0 0 0 0 0 0.8800 1.2500 0.0000 C 0 0 0 0 0 0 1.7400 1.7400 0.0000 C 0 0 0 0 0 0 2.6000 1.2300 0.0000 C 0 0 0 0 0 0 2.5900 0.2300 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1.7200 -1.2500 0.0000 C 0 0 0 0 0 0 3.4700 1.7400 0.0000 C 0 0 0 0 0 0 0.0100 1.7700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 15 1 0 2 3 1 0 3 4 1 0 3 10 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 11 12 1 0 11 18 1 0 12 13 2 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 M END > (3013) ST073547 > (3013) C15H16N2O > (3013) 240.304916381836 > (3013) > (3013) 38 > (3013) E > (3013) 8 > (3013) MyriaScreenII > (3013) http://myriascreen.com/ > (3013) c1(NC(c2ccccn2)=O)c(cc(C)cc1C)C > (3013) 2-pyridyl-N-(2,4,6-trimethylphenyl)carboxamide > (3013) 3 > (3013) 4 > (3013) 1 > (3013) -3.93529438972473 > (3013) 2.86630344390869 > (3013) 1 > (3013) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.2800 0.0100 0.0000 C 0 0 0 0 0 0 -1.2900 1.0200 0.0000 N 0 0 0 0 0 0 -0.4200 1.5200 0.0000 C 0 0 0 0 0 0 0.4400 1.0200 0.0000 C 0 0 0 0 0 0 0.4400 0.0300 0.0000 C 0 0 0 0 0 0 1.3000 -0.4800 0.0000 C 0 0 0 0 0 0 2.1700 0.0300 0.0000 C 0 0 0 0 0 0 2.1600 1.0300 0.0000 C 0 0 0 0 0 0 1.3000 1.5200 0.0000 C 0 0 0 0 0 0 3.0300 -0.4700 0.0000 O 0 0 0 0 0 0 3.0300 -1.4600 0.0000 C 0 0 0 0 0 0 -2.1600 1.5100 0.0000 C 0 0 0 0 0 0 -3.0300 2.0100 0.0000 N 0 0 0 0 0 0 -2.1600 -0.4900 0.0000 N 0 0 0 0 0 0 -2.1400 -1.5000 0.0000 C 0 0 0 0 0 0 -1.2800 -1.9900 0.0000 C 0 0 0 0 0 0 -0.4100 -1.4900 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 N 0 0 0 0 0 0 0.4600 -1.9900 0.0000 C 0 0 0 0 0 0 -3.0100 -2.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 18 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 12 13 3 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 19 1 0 M END > (3014) ST073548 > (3014) C15H16N4O > (3014) 268.318389892578 > (3014) > (3014) 38 > (3014) F > (3014) 8 > (3014) MyriaScreenII > (3014) http://myriascreen.com/ > (3014) c1(N(Cc2ccc(OC)cc2)C#N)nc(cc(n1)C)C > (3014) amino(4,6-dimethylpyrimidin-2-yl)[(4-methoxyphenyl)methyl]carbonitrile > (3014) 5 > (3014) 4 > (3014) 1 > (3014) -3.82375073432922 > (3014) 1.75395119190216 > (3014) 1 > (3014) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 4.2600 0.7500 0.0000 C 0 0 0 0 0 0 3.4000 1.2500 0.0000 C 0 0 0 0 0 0 2.5300 0.7500 0.0000 N 0 0 0 0 0 0 1.6600 1.2500 0.0000 C 0 0 0 0 0 0 0.8000 0.7500 0.0000 C 0 0 0 0 0 0 0.8000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.0700 -0.7500 0.0000 C 0 0 0 0 0 0 -0.9400 -0.2500 0.0000 C 0 0 0 0 0 0 -0.9400 0.7500 0.0000 C 0 0 0 0 0 0 -0.0700 1.2500 0.0000 C 0 0 0 0 0 0 -1.8100 -0.7500 0.0000 N 0 0 0 0 0 0 -2.6700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.5400 -0.7500 0.0000 C 0 0 0 0 0 0 -4.4500 -0.3400 0.0000 C 0 0 0 0 0 0 -5.1200 -1.0800 0.0000 C 0 0 0 0 0 0 -4.6200 -1.9500 0.0000 C 0 0 0 0 0 0 -3.6400 -1.7500 0.0000 S 0 0 0 0 0 0 -2.6700 0.7500 0.0000 O 0 0 0 0 0 0 1.6600 2.2500 0.0000 O 0 0 0 0 0 0 3.3900 2.2600 0.0000 C 0 0 0 0 0 0 4.2600 2.7600 0.0000 C 0 0 0 0 0 0 5.1300 2.2600 0.0000 C 0 0 0 0 0 0 5.1300 1.2600 0.0000 C 0 0 0 0 0 0 5.9900 0.7700 0.0000 C 0 0 0 0 0 0 5.9900 -0.2400 0.0000 C 0 0 0 0 0 0 5.1200 -0.7400 0.0000 C 0 0 0 0 0 0 4.2600 -0.2300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 23 1 0 1 27 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 18 2 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 16 17 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (3015) ST073567 > (3015) C22H16N2O2S > (3015) 372.447326660156 > (3015) > (3015) 38 > (3015) G > (3015) 8 > (3015) MyriaScreenII > (3015) http://myriascreen.com/ > (3015) c12c(NC(c3ccc(NC(c4cccs4)=O)cc3)=O)cccc1cccc2 > (3015) N-naphthyl[4-(2-thienylcarbonylamino)phenyl]carboxamide > (3015) 4 > (3015) 4 > (3015) 1 > (3015) -5.20593166351318 > (3015) 5.31418609619141 > (3015) 2 > (3015) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 2.1700 0.5000 0.0000 N 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 N 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 O 0 0 0 0 0 0 -4.7600 -1.5000 0.0000 C 0 0 0 0 0 0 -5.6300 -1.0000 0.0000 C 0 0 0 0 0 0 -6.5000 -1.5000 0.0000 C 0 0 0 0 0 0 -6.5000 -2.5000 0.0000 C 0 0 0 0 0 0 -5.6300 -3.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -2.5000 0.0000 C 0 0 0 0 0 0 -5.6300 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 O 0 0 0 0 0 0 2.1700 1.5000 0.0000 C 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 3.9000 1.5000 0.0000 N 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 4.7600 2.0000 0.0000 C 0 0 0 0 0 0 5.6300 1.5000 0.0000 C 0 0 0 0 0 0 6.5000 2.0000 0.0000 C 0 0 0 0 0 0 5.6300 0.5000 0.0000 C 0 0 0 0 0 0 4.7600 3.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 24 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 25 1 0 23 24 1 0 25 26 1 0 25 29 2 0 26 27 1 0 26 28 1 0 M END > (3016) ST073575 > (3016) C23H29N3O3 > (3016) 395.501678466797 > (3016) > (3016) 38 > (3016) H > (3016) 8 > (3016) MyriaScreenII > (3016) http://myriascreen.com/ > (3016) N1(c2ccc(NC(COc3c(cccc3)C)=O)cc2)CCN(C(C(C)C)=O)CC1 > (3016) 2-(2-methylphenoxy)-N-{4-[4-(2-methylpropanoyl)piperazinyl]phenyl}acetamide > (3016) 6 > (3016) 4 > (3016) 4 > (3016) -5.54210042953491 > (3016) 5.65135812759399 > (3016) 3 > (3016) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 1.2300 -0.5100 0.0000 C 0 0 0 0 0 0 0.2400 -0.7300 0.0000 C 0 0 0 0 0 0 -0.5600 -0.1600 0.0000 C 0 0 0 0 0 0 -0.4700 0.8300 0.0000 C 0 0 0 0 0 0 -1.2700 1.4000 0.0000 C 0 0 0 0 0 0 -2.1800 0.9900 0.0000 C 0 0 0 0 0 0 -2.2700 0.0000 0.0000 C 0 0 0 0 0 0 -1.4700 -0.5700 0.0000 C 0 0 0 0 0 0 -3.0000 1.5700 0.0000 O 0 0 0 0 0 0 -3.9100 1.1600 0.0000 C 0 0 0 0 0 0 -4.7300 1.7400 0.0000 C 0 0 0 0 0 0 0.1500 -1.7300 0.0000 C 0 0 0 0 0 0 1.0800 -2.1300 0.0000 S 0 0 0 0 0 0 1.7500 -1.3800 0.0000 C 0 0 0 0 0 0 2.7400 -1.3600 0.0000 N 0 0 0 0 0 0 3.2300 -0.4900 0.0000 C 0 0 0 0 0 0 2.7300 0.3800 0.0000 N 0 0 0 0 0 0 1.7200 0.3600 0.0000 C 0 0 0 0 0 0 1.2000 1.2200 0.0000 O 0 0 0 0 0 0 3.2200 1.2500 0.0000 C 0 0 0 0 0 0 4.2200 1.2600 0.0000 C 0 0 0 0 0 0 4.7300 0.3900 0.0000 O 0 0 0 0 0 0 4.7200 2.1300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 18 1 0 2 3 1 0 2 12 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 21 22 1 0 21 23 2 0 M END > (3017) ST073579 > (3017) C16H14N2O4S > (3017) 330.364227294922 > (3017) > (3017) 38 > (3017) A > (3017) 9 > (3017) MyriaScreenII > (3017) http://myriascreen.com/ > (3017) c12c(c3ccc(OCC)cc3)csc1ncn(c2=O)CC(O)=O > (3017) 2-[5-(4-ethoxyphenyl)-4-oxo-3-hydrothiopheno[2,3-d]pyrimidin-3-yl]acetic acid > (3017) 6 > (3017) 4 > (3017) 4 > (3017) -3.76818704605103 > (3017) 1.55962872505188 > (3017) 4 > (3017) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 2.9500 0.7500 0.0000 C 0 0 0 0 0 0 2.0900 0.2600 0.0000 N 0 0 0 0 0 0 1.2300 0.7600 0.0000 C 0 0 0 0 0 0 0.3600 0.2600 0.0000 C 0 0 0 0 0 0 -0.5100 0.7700 0.0000 C 0 0 0 0 0 0 -1.3600 0.2600 0.0000 C 0 0 0 0 0 0 -1.3600 -0.7400 0.0000 N 0 0 0 0 0 0 -0.5100 -1.2400 0.0000 C 0 0 0 0 0 0 0.3600 -0.7400 0.0000 C 0 0 0 0 0 0 -2.2400 -1.2400 0.0000 C 0 0 0 0 0 0 -3.1000 -0.7400 0.0000 C 0 0 0 0 0 0 -3.2100 0.2500 0.0000 C 0 0 0 0 0 0 -4.1900 0.4600 0.0000 C 0 0 0 0 0 0 -4.6900 -0.4100 0.0000 C 0 0 0 0 0 0 -4.0200 -1.1500 0.0000 S 0 0 0 0 0 0 -2.2400 -2.2500 0.0000 O 0 0 0 0 0 0 1.2300 1.7600 0.0000 O 0 0 0 0 0 0 3.8100 0.2500 0.0000 C 0 0 0 0 0 0 4.6800 0.7400 0.0000 C 0 0 0 0 0 0 4.6900 1.7500 0.0000 C 0 0 0 0 0 0 3.8100 2.2500 0.0000 C 0 0 0 0 0 0 2.9600 1.7500 0.0000 C 0 0 0 0 0 0 2.0900 2.2500 0.0000 Cl 0 0 0 0 0 0 3.8100 -0.7400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 22 1 0 2 3 1 0 3 4 1 0 3 17 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 10 16 2 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 14 15 1 0 18 19 1 0 18 24 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (3018) ST073601 > (3018) C17H16Cl2N2O2S > (3018) 383.297729492188 > (3018) > (3018) 38 > (3018) B > (3018) 9 > (3018) MyriaScreenII > (3018) http://myriascreen.com/ > (3018) c1(NC(C2CCN(C(c3cccs3)=O)CC2)=O)c(cccc1Cl)Cl > (3018) N-(2,6-dichlorophenyl)[1-(2-thienylcarbonyl)(4-piperidyl)]carboxamide > (3018) 4 > (3018) 4 > (3018) 2 > (3018) -5.02146244049072 > (3018) 4.98185348510742 > (3018) 2 > (3018) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -1.4600 0.0400 0.0000 C 0 0 0 0 0 0 -0.4700 0.2200 0.0000 C 0 0 0 0 0 0 -0.1300 1.1600 0.0000 C 0 0 0 0 0 0 0.8500 1.3500 0.0000 C 0 0 0 0 0 0 1.4900 0.5800 0.0000 N 0 0 0 0 0 0 1.1600 -0.3500 0.0000 C 0 0 0 0 0 0 0.1800 -0.5400 0.0000 C 0 0 0 0 0 0 2.4800 0.7600 0.0000 C 0 0 0 0 0 0 3.1300 0.0000 0.0000 C 0 0 0 0 0 0 4.1200 0.1900 0.0000 C 0 0 0 0 0 0 4.7700 -0.5800 0.0000 C 0 0 0 0 0 0 4.4300 -1.5200 0.0000 C 0 0 0 0 0 0 3.4500 -1.7000 0.0000 C 0 0 0 0 0 0 2.8000 -0.9400 0.0000 C 0 0 0 0 0 0 2.8200 1.7000 0.0000 O 0 0 0 0 0 0 -2.1900 0.7300 0.0000 N 0 0 0 0 0 0 -3.0600 0.2600 0.0000 C 0 0 0 0 0 0 -2.8800 -0.7300 0.0000 C 0 0 0 0 0 0 -1.8900 -0.8600 0.0000 N 0 0 0 0 0 0 -3.6400 -1.3800 0.0000 C 0 0 0 0 0 0 -4.5900 -1.0400 0.0000 C 0 0 0 0 0 0 -4.7700 -0.0600 0.0000 C 0 0 0 0 0 0 -4.0000 0.5900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 19 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 8 15 2 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 16 17 1 0 17 18 1 0 17 23 2 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (3019) ST073611 > (3019) C19H19N3O > (3019) 305.379486083984 > (3019) > (3019) 38 > (3019) C > (3019) 9 > (3019) MyriaScreenII > (3019) http://myriascreen.com/ > (3019) c1(C2CCN(C(c3ccccc3)=O)CC2)[nH]c2ccccc2n1 > (3019) 4-benzimidazol-2-ylpiperidyl phenyl ketone > (3019) 4 > (3019) 4 > (3019) 0 > (3019) -4.7383599281311 > (3019) 4.23399829864502 > (3019) 1 > (3019) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.7500 0.6500 0.0000 N 0 0 0 0 0 0 -0.0100 1.1000 0.0000 C 0 0 0 0 0 0 -0.0100 2.0000 0.0000 N 0 0 0 0 0 0 1.5300 2.0000 0.0000 N 0 0 0 0 0 0 1.5300 1.1000 0.0000 C 0 0 0 0 0 0 2.3000 0.6500 0.0000 S 0 0 0 0 0 0 2.9300 0.0200 0.0000 C 0 0 0 0 0 0 3.6900 0.4600 0.0000 C 0 0 0 0 0 0 4.4500 0.0300 0.0000 C 0 0 0 0 0 0 -1.1200 0.7700 0.0000 C 0 0 0 0 0 0 -1.9300 1.5900 0.0000 C 0 0 0 0 0 0 -3.0300 1.2900 0.0000 C 0 0 0 0 0 0 -3.3300 0.1700 0.0000 C 0 0 0 0 0 0 -2.5100 -0.6300 0.0000 C 0 0 0 0 0 0 -1.4100 -0.3300 0.0000 C 0 0 0 0 0 0 -4.4500 -0.1200 0.0000 Br 0 0 0 0 0 0 0.7400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.0300 -0.6700 0.0000 C 0 0 0 0 0 0 -0.0300 -1.5500 0.0000 C 0 0 0 0 0 0 0.7300 -2.0000 0.0000 C 0 0 0 0 0 0 1.4900 -1.5500 0.0000 C 0 0 0 0 0 0 1.4900 -0.6800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 3 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (3020) ST096786 > (3020) C17H12BrN3S > (3020) 370.272491455078 > (3020) + > (3020) 38 > (3020) D > (3020) 9 > (3020) MyriaScreenII > (3020) http://myriascreen.com/ > (3020) n1(c(nnc1SCC#C)c1ccc(cc1)Br)c1ccccc1 > (3020) 5-(4-bromophenyl)-4-phenyl-3-prop-2-ynylthio-1,2,4-triazole > (3020) 3 > (3020) 4 > (3020) 2 > (3020) -5.0928750038147 > (3020) 5.29376125335693 > (3020) 0 > (3020) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.2500 -1.0500 0.0000 C 0 0 0 0 0 0 0.5600 -0.1000 0.0000 N 0 0 0 0 0 0 1.5600 -0.1000 0.0000 C 0 0 0 0 0 0 1.8600 -1.0500 0.0000 C 0 0 0 0 0 0 1.0600 -1.6300 0.0000 S 0 0 0 0 0 0 2.1400 0.7200 0.0000 C 0 0 0 0 0 0 3.1400 0.6100 0.0000 O 0 0 0 0 0 0 1.7300 1.6300 0.0000 O 0 0 0 0 0 0 -0.7100 -1.3600 0.0000 C 0 0 0 0 0 0 -1.4500 -0.6900 0.0000 C 0 0 0 0 0 0 -2.3900 -1.0000 0.0000 C 0 0 0 0 0 0 -3.1400 -0.3400 0.0000 C 0 0 0 0 0 0 -2.9400 0.6400 0.0000 C 0 0 0 0 0 0 -1.9800 0.9600 0.0000 C 0 0 0 0 0 0 -1.2400 0.2900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 6 8 2 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (3021) ST073669 > (3021) C11H9NO2S > (3021) 219.264007568359 > (3021) > (3021) 38 > (3021) E > (3021) 9 > (3021) MyriaScreenII > (3021) http://myriascreen.com/ > (3021) c1(nc(C(O)=O)cs1)Cc1ccccc1 > (3021) 2-benzyl-1,3-thiazole-4-carboxylic acid > (3021) 3 > (3021) 4 > (3021) 3 > (3021) -3.52830767631531 > (3021) 2.52470993995667 > (3021) 2 > (3021) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.1500 1.7100 0.0000 C 0 0 0 0 0 0 -0.7100 1.2000 0.0000 C 0 0 0 0 0 0 -0.7100 0.2000 0.0000 C 0 0 0 0 0 0 -1.5700 -0.3000 0.0000 C 0 0 0 0 0 0 -2.4400 0.2000 0.0000 C 0 0 0 0 0 0 -2.4400 1.2000 0.0000 C 0 0 0 0 0 0 -1.5700 1.7100 0.0000 C 0 0 0 0 0 0 -3.3100 -0.3000 0.0000 F 0 0 0 0 0 0 1.0700 1.3100 0.0000 O 0 0 0 0 0 0 1.7300 2.0500 0.0000 C 0 0 0 0 0 0 1.2300 2.9200 0.0000 C 0 0 0 0 0 0 0.2500 2.7000 0.0000 C 0 0 0 0 0 0 2.7300 1.9500 0.0000 C 0 0 0 0 0 0 3.1400 1.0400 0.0000 N 0 0 0 0 0 0 2.5500 0.2300 0.0000 C 0 0 0 0 0 0 1.5500 0.3300 0.0000 C 0 0 0 0 0 0 0.9700 -0.4800 0.0000 C 0 0 0 0 0 0 1.3900 -1.3900 0.0000 C 0 0 0 0 0 0 2.3800 -1.4900 0.0000 C 0 0 0 0 0 0 2.9600 -0.6700 0.0000 C 0 0 0 0 0 0 0.7900 -2.2100 0.0000 N 0 0 0 0 0 0 -0.2000 -2.1000 0.0000 C 0 0 0 0 0 0 -0.7800 -2.9200 0.0000 C 0 0 0 0 0 0 -0.6000 -1.2000 0.0000 O 0 0 0 0 0 0 3.3100 2.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 12 2 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 13 25 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 22 23 1 0 22 24 2 0 M END > (3022) ST073677 > (3022) C19H15FN2O3 > (3022) 338.338195800781 > (3022) > (3022) 38 > (3022) F > (3022) 9 > (3022) MyriaScreenII > (3022) http://myriascreen.com/ > (3022) c1(c2ccc(F)cc2)oc(C(Nc2ccc(NC(C)=O)cc2)=O)cc1 > (3022) N-(4-{[5-(4-fluorophenyl)-2-furyl]carbonylamino}phenyl)acetamide > (3022) 5 > (3022) 4 > (3022) 1 > (3022) -4.21228075027466 > (3022) 2.87425827980042 > (3022) 3 > (3022) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.7900 -0.3700 0.0000 N 0 0 0 0 0 0 -2.6500 -0.8700 0.0000 C 0 0 0 0 0 0 -3.5100 -0.3700 0.0000 C 0 0 0 0 0 0 -4.3800 -0.8600 0.0000 C 0 0 0 0 0 0 -4.3800 -1.8700 0.0000 C 0 0 0 0 0 0 -3.5100 -2.3700 0.0000 C 0 0 0 0 0 0 -2.6500 -1.8700 0.0000 C 0 0 0 0 0 0 -3.5100 0.6300 0.0000 O 0 0 0 0 0 0 -4.3800 1.1300 0.0000 C 0 0 0 0 0 0 -4.3800 2.1300 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7800 0.0000 C 0 0 0 0 0 0 -0.1900 -0.0400 0.0000 C 0 0 0 0 0 0 -0.6900 0.8200 0.0000 N 0 0 0 0 0 0 -1.6700 0.6200 0.0000 N 0 0 0 0 0 0 0.8000 -0.1500 0.0000 C 0 0 0 0 0 0 1.3900 0.6600 0.0000 N 0 0 0 0 0 0 2.3900 0.5500 0.0000 C 0 0 0 0 0 0 2.9700 1.3700 0.0000 C 0 0 0 0 0 0 3.9600 1.2600 0.0000 C 0 0 0 0 0 0 4.3800 0.3600 0.0000 C 0 0 0 0 0 0 3.7900 -0.4600 0.0000 C 0 0 0 0 0 0 2.7900 -0.3600 0.0000 C 0 0 0 0 0 0 2.5600 2.2800 0.0000 O 0 0 0 0 0 0 1.5600 2.3700 0.0000 C 0 0 0 0 0 0 1.2000 -1.0700 0.0000 O 0 0 0 0 0 0 -0.6600 -1.7600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 1 0 11 12 2 0 11 26 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 15 25 2 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 1 0 M END > (3023) ST073684 > (3023) C19H20N4O3 > (3023) 352.392974853516 > (3023) > (3023) 38 > (3023) G > (3023) 9 > (3023) MyriaScreenII > (3023) http://myriascreen.com/ > (3023) n1(c2c(cccc2)OCC)c(c(C(Nc2c(cccc2)OC)=O)nn1)C > (3023) [1-(2-ethoxyphenyl)-5-methyl(1,2,3-triazol-4-yl)]-N-(2-methoxyphenyl)carboxami de > (3023) 7 > (3023) 4 > (3023) 4 > (3023) -4.70929145812988 > (3023) 4.00193214416504 > (3023) 3 > (3023) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 1.2500 -0.4400 0.0000 C 0 0 0 0 0 0 0.2500 -0.4400 0.0000 C 0 0 0 0 0 0 -0.2500 0.4300 0.0000 O 0 0 0 0 0 0 -1.2500 0.4300 0.0000 C 0 0 0 0 0 0 -1.7400 1.2900 0.0000 C 0 0 0 0 0 0 -2.7400 1.3000 0.0000 C 0 0 0 0 0 0 -3.2500 0.4400 0.0000 C 0 0 0 0 0 0 -2.7500 -0.4300 0.0000 C 0 0 0 0 0 0 -1.7500 -0.4300 0.0000 C 0 0 0 0 0 0 -3.2500 2.1700 0.0000 N 0 0 0 0 0 0 1.7400 -1.3100 0.0000 C 0 0 0 0 0 0 2.7400 -1.3100 0.0000 C 0 0 0 0 0 0 3.2500 -0.4400 0.0000 C 0 0 0 0 0 0 2.7400 0.4200 0.0000 C 0 0 0 0 0 0 1.7500 0.4200 0.0000 C 0 0 0 0 0 0 1.2400 -2.1700 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 15 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 2 0 8 9 1 0 11 12 1 0 11 16 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (3024) ST073695 > (3024) C13H12FNO > (3024) 217.242828369141 > (3024) > (3024) 38 > (3024) H > (3024) 9 > (3024) MyriaScreenII > (3024) http://myriascreen.com/ > (3024) c1(COc2cc(ccc2)N)c(cccc1)F > (3024) 3-[(2-fluorophenyl)methoxy]phenylamine > (3024) 2 > (3024) 4 > (3024) 3 > (3024) -3.96172547340393 > (3024) 3.57210659980774 > (3024) 1 > (3024) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2600 0.0000 C 0 0 0 0 0 0 0.8600 -0.2500 0.0000 N 0 0 0 0 0 0 1.7300 0.2600 0.0000 C 0 0 0 0 0 0 2.5900 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2600 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 2.5900 1.7500 0.0000 O 0 0 0 0 0 0 0.8600 1.7500 0.0000 O 0 0 0 0 0 0 0.0000 1.2500 0.0000 O 0 0 0 0 0 0 -0.8500 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7100 -1.7600 0.0000 C 0 0 0 0 0 0 -2.5900 -1.2700 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2700 0.0000 C 0 0 0 0 0 0 -1.7400 0.2400 0.0000 C 0 0 0 0 0 0 -3.4500 -1.7800 0.0000 O 0 0 0 0 0 0 -3.4300 -2.7800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 17 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 1 0 9 10 1 0 9 11 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 M END > (3025) ST073708 > (3025) C14H19NO4 > (3025) 265.309204101563 > (3025) > (3025) 38 > (3025) A > (3025) 10 > (3025) MyriaScreenII > (3025) http://myriascreen.com/ > (3025) c1(C(NC(CC(C)C)C(O)=O)=O)ccc(OC)cc1 > (3025) 2-[(4-methoxyphenyl)carbonylamino]-4-methylpentanoic acid > (3025) 5 > (3025) 4 > (3025) 5 > (3025) -3.73461556434631 > (3025) 2.67288446426392 > (3025) 4 > (3025) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.3000 1.4800 0.0000 N 0 0 0 0 0 0 -0.5100 2.0700 0.0000 C 0 0 0 0 0 0 -0.2000 3.0200 0.0000 C 0 0 0 0 0 0 0.8000 3.0200 0.0000 C 0 0 0 0 0 0 1.1200 2.0700 0.0000 C 0 0 0 0 0 0 2.0700 1.7600 0.0000 C 0 0 0 0 0 0 2.8200 2.4200 0.0000 C 0 0 0 0 0 0 3.7700 2.1200 0.0000 C 0 0 0 0 0 0 3.9700 1.1400 0.0000 O 0 0 0 0 0 0 4.5100 2.7900 0.0000 O 0 0 0 0 0 0 -1.4600 1.7600 0.0000 C 0 0 0 0 0 0 -1.6600 0.7900 0.0000 C 0 0 0 0 0 0 -2.6000 0.4700 0.0000 C 0 0 0 0 0 0 -3.3600 1.1400 0.0000 C 0 0 0 0 0 0 -3.1500 2.1200 0.0000 C 0 0 0 0 0 0 -2.2000 2.4200 0.0000 C 0 0 0 0 0 0 -4.3100 0.8300 0.0000 O 0 0 0 0 0 0 -4.5100 -0.1500 0.0000 C 0 0 0 0 0 0 0.3000 0.4900 0.0000 C 0 0 0 0 0 0 1.1700 -0.0100 0.0000 C 0 0 0 0 0 0 1.1700 -1.0100 0.0000 C 0 0 0 0 0 0 0.3000 -1.5200 0.0000 C 0 0 0 0 0 0 -0.5700 -1.0100 0.0000 C 0 0 0 0 0 0 -0.5600 -0.0100 0.0000 C 0 0 0 0 0 0 0.3000 -2.5200 0.0000 O 0 0 0 0 0 0 1.1700 -3.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 1 0 M END > (3026) ST073780 > (3026) C21H21NO4 > (3026) 351.402069091797 > (3026) > (3026) 38 > (3026) B > (3026) 10 > (3026) MyriaScreenII > (3026) http://myriascreen.com/ > (3026) n1(c(ccc1CCC(=O)O)c1ccc(cc1)OC)c1ccc(cc1)OC > (3026) 3-[1,5-bis(4-methoxyphenyl)pyrrol-2-yl]propanoic acid > (3026) 5 > (3026) 4 > (3026) 4 > (3026) -5.18863105773926 > (3026) 5.52082014083862 > (3026) 4 > (3026) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.6600 0.0300 0.0000 C 0 0 0 0 0 0 -0.7800 -0.4700 0.0000 C 0 0 0 0 0 0 0.0800 0.0400 0.0000 C 0 0 0 0 0 0 0.9400 -0.4700 0.0000 N 0 0 0 0 0 0 1.8000 0.0400 0.0000 C 0 0 0 0 0 0 2.6700 -0.4500 0.0000 C 0 0 0 0 0 0 3.3700 0.2500 0.0000 C 0 0 0 0 0 0 2.6600 -1.4500 0.0000 C 0 0 0 0 0 0 0.0700 1.0400 0.0000 O 0 0 0 0 0 0 -0.7800 -1.4700 0.0000 C 0 0 0 0 0 0 -1.6600 -1.9700 0.0000 C 0 0 0 0 0 0 -2.5200 -1.4700 0.0000 C 0 0 0 0 0 0 -2.5100 -0.4700 0.0000 C 0 0 0 0 0 0 -3.2600 0.2000 0.0000 N 0 0 0 0 0 0 -2.8500 1.1000 0.0000 C 0 0 0 0 0 0 -1.8600 1.0100 0.0000 O 0 0 0 0 0 0 -3.3700 1.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 13 1 0 1 16 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 9 2 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 M END > (3027) ST073786 > (3027) C13H16N2O2 > (3027) 232.282318115234 > (3027) > (3027) 38 > (3027) C > (3027) 10 > (3027) MyriaScreenII > (3027) http://myriascreen.com/ > (3027) c12c(C(NCC(C)C)=O)cccc2nc(o1)C > (3027) (2-methylbenzoxazol-7-yl)-N-(2-methylpropyl)carboxamide > (3027) 4 > (3027) 4 > (3027) 3 > (3027) -3.97842764854431 > (3027) 3.12739014625549 > (3027) 2 > (3027) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 -2.3100 0.8800 0.0000 C 0 0 0 0 0 0 -1.8100 0.0200 0.0000 N 0 0 0 0 0 0 -0.8100 0.0100 0.0000 C 0 0 0 0 0 0 -0.3000 0.8700 0.0000 C 0 0 0 0 0 0 0.6900 0.8600 0.0000 C 0 0 0 0 0 0 1.2100 1.7100 0.0000 N 0 0 0 0 0 0 2.2100 1.7000 0.0000 C 0 0 0 0 0 0 2.7200 2.5800 0.0000 C 0 0 0 0 0 0 3.7200 2.5700 0.0000 C 0 0 0 0 0 0 4.2100 1.6900 0.0000 C 0 0 0 0 0 0 3.7000 0.8300 0.0000 C 0 0 0 0 0 0 2.7000 0.8400 0.0000 C 0 0 0 0 0 0 4.2000 -0.0300 0.0000 C 0 0 0 0 0 0 4.2100 3.4300 0.0000 Cl 0 0 0 0 0 0 2.2400 3.4500 0.0000 C 0 0 0 0 0 0 1.1900 0.0000 0.0000 O 0 0 0 0 0 0 -0.8000 1.7400 0.0000 C 0 0 0 0 0 0 -1.7900 1.7600 0.0000 N 0 0 0 0 0 0 -0.2800 2.6000 0.0000 C 0 0 0 0 0 0 -0.3200 -0.8600 0.0000 C 0 0 0 0 0 0 -0.8200 -1.7300 0.0000 C 0 0 0 0 0 0 -1.8300 -1.7000 0.0000 O 0 0 0 0 0 0 -2.3300 -2.5800 0.0000 C 0 0 0 0 0 0 -0.3400 -2.5900 0.0000 C 0 0 0 0 0 0 0.6700 -2.6000 0.0000 C 0 0 0 0 0 0 1.1800 -1.7500 0.0000 C 0 0 0 0 0 0 0.6900 -0.8700 0.0000 C 0 0 0 0 0 0 -2.4900 -0.7100 0.0000 C 0 0 0 0 0 0 -3.4000 -0.3100 0.0000 C 0 0 0 0 0 0 -3.2800 0.6900 0.0000 N 0 0 0 0 0 0 -4.2100 -0.8800 0.0000 C 0 0 0 0 0 0 -4.1200 -1.8700 0.0000 C 0 0 0 0 0 0 -3.2100 -2.2900 0.0000 C 0 0 0 0 0 0 -2.3900 -1.7000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 30 2 0 2 3 1 0 2 28 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 17 2 0 5 6 1 0 5 16 2 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 8 15 1 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 11 13 1 0 17 18 1 0 17 19 1 0 20 21 1 0 20 27 2 0 21 22 1 0 21 24 2 0 22 23 1 0 24 25 1 0 25 26 2 0 26 27 1 0 28 29 1 0 28 34 2 0 29 30 1 0 29 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 M END > (3028) ST073791 > (3028) C27H25ClN4O2 > (3028) 472.973968505859 > (3028) > (3028) 38 > (3028) D > (3028) 10 > (3028) MyriaScreenII > (3028) http://myriascreen.com/ > (3028) c12n(C(c3c(OC)cccc3)C(=C(N2)C)C(Nc2c(c(Cl)cc(c2)C)C)=O)c2ccccc2n1 > (3028) N-(3-chloro-2,5-dimethylphenyl)[4-(2-methoxyphenyl)-2-methyl(1,4,5-trihydropyr imidino[1,2-a]benzimidazol-3-yl)]carboxamide > (3028) 6 > (3028) 3 > (3028) 3 > (3028) -6.2365608215332 > (3028) 7.05770874023438 > (3028) 2 > (3028) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -7.4200 3.9900 0.0000 C 0 0 0 0 0 0 -6.7800 3.2200 0.0000 N 0 0 0 0 0 0 -5.8000 3.4000 0.0000 C 0 0 0 0 0 0 -5.4600 4.3400 0.0000 C 0 0 0 0 0 0 -5.4700 5.3400 0.0000 C 0 0 0 0 0 0 -4.6000 5.8400 0.0000 O 0 0 0 0 0 0 -6.3400 5.8300 0.0000 O 0 0 0 0 0 0 -5.1500 2.6300 0.0000 C 0 0 0 0 0 0 -5.4900 1.6900 0.0000 C 0 0 0 0 0 0 -4.8500 0.9200 0.0000 C 0 0 0 0 0 0 -3.8700 1.1000 0.0000 C 0 0 0 0 0 0 -3.2200 0.3300 0.0000 C 0 0 0 0 0 0 -3.5600 -0.6100 0.0000 C 0 0 0 0 0 0 -3.9900 -0.3100 0.0000 C 0 0 0 0 0 0 -2.2400 0.5100 0.0000 C 0 0 0 0 0 0 -3.5200 2.0400 0.0000 C 0 0 0 0 0 0 -4.1700 2.8000 0.0000 C 0 0 0 0 0 0 -7.0700 4.9300 0.0000 O 0 0 0 0 0 0 -8.4100 3.8200 0.0000 C 0 0 0 0 0 0 -8.7600 2.8900 0.0000 C 0 0 0 0 0 0 -9.7500 2.7200 0.0000 C 0 0 0 0 0 0 -10.3800 3.5000 0.0000 C 0 0 0 0 0 0 -10.0300 4.4400 0.0000 C 0 0 0 0 0 0 -9.0400 4.6000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 19 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 8 9 2 0 8 17 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 16 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 2 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (3029) ST073812 > (3029) C20H23NO3 > (3029) 325.407562255859 > (3029) > (3029) 38 > (3029) E > (3029) 10 > (3029) MyriaScreenII > (3029) http://myriascreen.com/ > (3029) C(NC(CC(=O)O)c1ccc(C(C)(C)C)cc1)(=O)c1ccccc1 > (3029) 3-[4-(tert-butyl)phenyl]-3-(phenylcarbonylamino)propanoic acid > (3029) 4 > (3029) 4 > (3029) 4 > (3029) -4.9681601524353 > (3029) 5.36145305633545 > (3029) 3 > (3029) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 1.7300 1.0100 0.0000 C 0 0 0 0 0 0 0.8700 1.5100 0.0000 N 0 0 0 0 0 0 -0.0100 1.0100 0.0000 C 0 0 0 0 0 0 0.0000 0.0100 0.0000 O 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.9900 0.0000 O 0 0 0 0 0 0 -1.7300 -0.0100 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5100 0.0000 C 0 0 0 0 0 0 -1.7300 -2.0100 0.0000 C 0 0 0 0 0 0 -0.8600 -1.5100 0.0000 C 0 0 0 0 0 0 -0.8600 -0.5100 0.0000 C 0 0 0 0 0 0 -1.7300 -3.0100 0.0000 C 0 0 0 0 0 0 -3.4600 -2.0100 0.0000 C 0 0 0 0 0 0 1.7300 0.0200 0.0000 C 0 0 0 0 0 0 2.5900 -0.4900 0.0000 C 0 0 0 0 0 0 3.4600 0.0300 0.0000 C 0 0 0 0 0 0 3.4600 1.0300 0.0000 C 0 0 0 0 0 0 2.5800 1.5200 0.0000 C 0 0 0 0 0 0 2.5800 2.5100 0.0000 C 0 0 0 0 0 0 3.4400 3.0100 0.0000 C 0 0 0 0 0 0 0.8800 -0.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 19 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 14 1 0 10 11 2 0 10 13 1 0 11 12 1 0 15 16 1 0 15 22 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 M END > (3030) ST073869 > (3030) C19H23NO2 > (3030) 297.397155761719 > (3030) > (3030) 38 > (3030) F > (3030) 10 > (3030) MyriaScreenII > (3030) http://myriascreen.com/ > (3030) c1(NC(=O)COc2cc(C)c(cc2)C)c(cccc1CC)C > (3030) 2-(3,4-dimethylphenoxy)-N-(6-ethyl-2-methylphenyl)acetamide > (3030) 3 > (3030) 4 > (3030) 4 > (3030) -4.98637008666992 > (3030) 5.38467454910278 > (3030) 2 > (3030) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 1.7300 0.7700 0.0000 C 0 0 0 0 0 0 0.8700 1.2700 0.0000 N 0 0 0 0 0 0 -0.0100 0.7600 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 O 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.7500 0.0000 O 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8600 -1.7600 0.0000 C 0 0 0 0 0 0 -1.7300 -2.2600 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7600 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -2.2600 0.0000 C 0 0 0 0 0 0 0.0200 -2.2600 0.0000 C 0 0 0 0 0 0 2.5800 1.2700 0.0000 C 0 0 0 0 0 0 3.4500 0.7800 0.0000 C 0 0 0 0 0 0 3.4600 -0.2200 0.0000 C 0 0 0 0 0 0 2.5900 -0.7300 0.0000 C 0 0 0 0 0 0 1.7300 -0.2200 0.0000 C 0 0 0 0 0 0 2.6000 -1.7300 0.0000 C 0 0 0 0 0 0 2.5800 2.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 19 2 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 13 1 0 15 16 2 0 15 21 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 M END > (3031) ST073874 > (3031) C18H21NO2 > (3031) 283.370269775391 > (3031) > (3031) 38 > (3031) G > (3031) 10 > (3031) MyriaScreenII > (3031) http://myriascreen.com/ > (3031) c1(NC(=O)COc2cc(C)cc(c2)C)c(ccc(c1)C)C > (3031) N-(2,5-dimethylphenyl)-2-(3,5-dimethylphenoxy)acetamide > (3031) 3 > (3031) 4 > (3031) 2 > (3031) -4.73947811126709 > (3031) 4.83221960067749 > (3031) 2 > (3031) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8700 2.0100 0.0000 C 0 0 0 0 0 0 0.0000 2.5100 0.0000 N 0 0 0 0 0 0 0.8600 2.0200 0.0000 C 0 0 0 0 0 0 0.8700 1.0300 0.0000 C 0 0 0 0 0 0 1.7300 0.5100 0.0000 C 0 0 0 0 0 0 2.6000 1.0300 0.0000 C 0 0 0 0 0 0 3.4600 0.5400 0.0000 F 0 0 0 0 0 0 2.5800 2.0300 0.0000 C 0 0 0 0 0 0 1.7200 2.5100 0.0000 C 0 0 0 0 0 0 -0.8700 1.0100 0.0000 O 0 0 0 0 0 0 -1.7300 2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 2.0000 0.0000 O 0 0 0 0 0 0 -2.6000 0.9900 0.0000 C 0 0 0 0 0 0 -3.4600 0.4900 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5100 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0100 0.0000 C 0 0 0 0 0 0 -1.7200 -0.5100 0.0000 C 0 0 0 0 0 0 -1.7200 0.4900 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0100 0.0000 O 0 0 0 0 0 0 -3.4600 -2.5100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 19 20 1 0 M END > (3032) ST073878 > (3032) C15H14FNO3 > (3032) 275.279510498047 > (3032) > (3032) 38 > (3032) H > (3032) 10 > (3032) MyriaScreenII > (3032) http://myriascreen.com/ > (3032) C(Nc1ccc(cc1)F)(=O)COc1ccc(cc1)OC > (3032) N-(4-fluorophenyl)-2-(4-methoxyphenoxy)acetamide > (3032) 4 > (3032) 4 > (3032) 2 > (3032) -3.92816209793091 > (3032) 2.78493237495422 > (3032) 3 > (3032) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.2600 0.6200 0.0000 N 0 0 0 0 0 0 0.6400 0.3700 0.0000 C 0 0 0 0 0 0 1.3100 1.0300 0.0000 C 0 0 0 0 0 0 1.0600 1.9300 0.0000 C 0 0 0 0 0 0 1.7400 2.5800 0.0000 C 0 0 0 0 0 0 2.6400 2.3400 0.0000 N 0 0 0 0 0 0 2.8800 1.4300 0.0000 C 0 0 0 0 0 0 2.2000 0.7800 0.0000 C 0 0 0 0 0 0 2.4400 -0.1200 0.0000 C 0 0 0 0 0 0 3.3400 -0.3700 0.0000 C 0 0 0 0 0 0 4.0100 0.2700 0.0000 C 0 0 0 0 0 0 3.7800 1.1800 0.0000 C 0 0 0 0 0 0 3.5700 -1.2800 0.0000 C 0 0 0 0 0 0 2.9000 -1.9300 0.0000 C 0 0 0 0 0 0 3.1300 -2.8400 0.0000 C 0 0 0 0 0 0 2.4600 -3.4900 0.0000 C 0 0 0 0 0 0 1.5000 3.4900 0.0000 O 0 0 0 0 0 0 0.1700 2.1800 0.0000 C 0 0 0 0 0 0 0.8800 -0.5400 0.0000 O 0 0 0 0 0 0 -1.2100 0.0900 0.0000 C 0 0 0 0 0 0 -2.1300 0.6600 0.0000 C 0 0 0 0 0 0 -3.0600 0.1500 0.0000 C 0 0 0 0 0 0 -3.1000 -0.9100 0.0000 C 0 0 0 0 0 0 -2.1800 -1.4900 0.0000 C 0 0 0 0 0 0 -1.2400 -0.9700 0.0000 C 0 0 0 0 0 0 -4.0500 -1.4400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 20 1 0 2 3 1 0 2 19 2 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 17 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 14 15 1 0 15 16 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 23 26 1 0 24 25 1 0 M END > (3033) ST073887 > (3033) C21H23ClN2O2 > (3033) 370.878601074219 > (3033) > (3033) 38 > (3033) A > (3033) 11 > (3033) MyriaScreenII > (3033) http://myriascreen.com/ > (3033) N1(C(CC(C1)C(Nc1ccc(cc1)CCCC)=O)=O)c1ccc(cc1)Cl > (3033) N-(4-butylphenyl)[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]carboxamide > (3033) 4 > (3033) 4 > (3033) 3 > (3033) -5.34746122360229 > (3033) 5.63840818405151 > (3033) 2 > (3033) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.2900 -1.4800 0.0000 N 0 0 0 0 0 0 -0.3900 -1.8700 0.0000 C 0 0 0 0 0 0 0.3700 -1.0700 0.0000 C 0 0 0 0 0 0 -0.2100 -0.2700 0.0000 C 0 0 0 0 0 0 0.1900 0.6400 0.0000 C 0 0 0 0 0 0 1.1700 0.7500 0.0000 N 0 0 0 0 0 0 1.5800 1.6600 0.0000 C 0 0 0 0 0 0 2.5800 1.7600 0.0000 C 0 0 0 0 0 0 3.1600 0.9500 0.0000 C 0 0 0 0 0 0 2.7500 0.0500 0.0000 O 0 0 0 0 0 0 4.1500 1.0600 0.0000 O 0 0 0 0 0 0 4.7400 0.2500 0.0000 C 0 0 0 0 0 0 2.9800 2.6700 0.0000 C 0 0 0 0 0 0 2.3900 3.4800 0.0000 C 0 0 0 0 0 0 1.3900 3.3700 0.0000 C 0 0 0 0 0 0 0.9900 2.4600 0.0000 C 0 0 0 0 0 0 -0.4000 1.4400 0.0000 O 0 0 0 0 0 0 -1.1900 -0.4800 0.0000 C 0 0 0 0 0 0 -0.1700 -2.8600 0.0000 O 0 0 0 0 0 0 -2.1500 -1.9800 0.0000 C 0 0 0 0 0 0 -2.1400 -2.9600 0.0000 C 0 0 0 0 0 0 -3.0000 -3.4700 0.0000 C 0 0 0 0 0 0 -3.8800 -2.9800 0.0000 C 0 0 0 0 0 0 -3.8800 -1.9800 0.0000 C 0 0 0 0 0 0 -3.0100 -1.4800 0.0000 C 0 0 0 0 0 0 -4.7400 -3.4800 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 20 1 0 2 3 1 0 2 19 2 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 17 2 0 6 7 1 0 7 8 2 0 7 16 1 0 8 9 1 0 8 13 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 23 26 1 0 24 25 1 0 M END > (3034) ST073892 > (3034) C19H17ClN2O4 > (3034) 372.807769775391 > (3034) > (3034) 38 > (3034) B > (3034) 11 > (3034) MyriaScreenII > (3034) http://myriascreen.com/ > (3034) N1(C(CC(C1)C(Nc1c(C(=O)OC)cccc1)=O)=O)c1ccc(cc1)Cl > (3034) methyl 2-{[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]carbonylamino}benzoate > (3034) 6 > (3034) 4 > (3034) 3 > (3034) -4.7593092918396 > (3034) 4.05405139923096 > (3034) 4 > (3034) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.7800 -0.3500 0.0000 N 0 0 0 0 0 0 0.0900 -0.5900 0.0000 C 0 0 0 0 0 0 0.7500 0.0400 0.0000 C 0 0 0 0 0 0 0.5000 0.9100 0.0000 C 0 0 0 0 0 0 1.1500 1.5400 0.0000 C 0 0 0 0 0 0 2.0300 1.3100 0.0000 N 0 0 0 0 0 0 3.1800 2.4600 0.0000 C 0 0 0 0 0 0 2.9500 3.3300 0.0000 C 0 0 0 0 0 0 3.5900 3.9700 0.0000 C 0 0 0 0 0 0 4.4600 3.7300 0.0000 C 0 0 0 0 0 0 4.6900 2.8600 0.0000 C 0 0 0 0 0 0 4.0500 2.2200 0.0000 C 0 0 0 0 0 0 4.2800 1.3400 0.0000 C 0 0 0 0 0 0 3.3600 4.8400 0.0000 Cl 0 0 0 0 0 0 0.9300 2.4200 0.0000 O 0 0 0 0 0 0 -0.3600 1.1500 0.0000 C 0 0 0 0 0 0 0.2300 -1.1200 0.0000 O 0 0 0 0 0 0 -1.6800 -0.8700 0.0000 C 0 0 0 0 0 0 -1.6900 -1.9000 0.0000 C 0 0 0 0 0 0 -2.5900 -2.4300 0.0000 C 0 0 0 0 0 0 -3.4900 -1.8900 0.0000 C 0 0 0 0 0 0 -3.4800 -0.8600 0.0000 C 0 0 0 0 0 0 -2.5900 -0.3300 0.0000 C 0 0 0 0 0 0 -4.4000 -2.4100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 12 13 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (3035) ST073895 > (3035) C19H19ClN2O2 > (3035) 342.824829101563 > (3035) > (3035) 38 > (3035) C > (3035) 11 > (3035) MyriaScreenII > (3035) http://myriascreen.com/ > (3035) N1(C(CC(C1)C(Nc1cc(Cl)ccc1C)=O)=O)c1ccc(cc1)C > (3035) N-(5-chloro-2-methylphenyl)[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carboxamid e > (3035) 4 > (3035) 4 > (3035) 1 > (3035) -4.88462591171265 > (3035) 4.64016485214233 > (3035) 2 > (3035) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.2400 -0.3600 0.0000 N 0 0 0 0 0 0 -0.3700 -0.6000 0.0000 C 0 0 0 0 0 0 0.2900 0.0400 0.0000 C 0 0 0 0 0 0 0.0400 0.9200 0.0000 C 0 0 0 0 0 0 0.6900 1.5500 0.0000 C 0 0 0 0 0 0 0.4700 2.4400 0.0000 N 0 0 0 0 0 0 1.6400 3.5700 0.0000 C 0 0 0 0 0 0 2.5200 3.3100 0.0000 C 0 0 0 0 0 0 3.1700 3.9400 0.0000 C 0 0 0 0 0 0 2.9500 4.8100 0.0000 C 0 0 0 0 0 0 2.0700 5.0600 0.0000 C 0 0 0 0 0 0 1.4300 4.4400 0.0000 C 0 0 0 0 0 0 0.5600 4.6900 0.0000 C 0 0 0 0 0 0 4.0400 3.6900 0.0000 Cl 0 0 0 0 0 0 1.5700 1.3000 0.0000 O 0 0 0 0 0 0 -0.8200 1.1600 0.0000 C 0 0 0 0 0 0 -0.2300 -1.1200 0.0000 O 0 0 0 0 0 0 -2.1500 -0.8700 0.0000 C 0 0 0 0 0 0 -2.1600 -1.9100 0.0000 C 0 0 0 0 0 0 -3.0600 -2.4200 0.0000 C 0 0 0 0 0 0 -3.9800 -1.8800 0.0000 C 0 0 0 0 0 0 -3.9600 -0.8500 0.0000 C 0 0 0 0 0 0 -3.0600 -0.3300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 12 13 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (3036) ST073897 > (3036) C18H17ClN2O2 > (3036) 328.797973632813 > (3036) > (3036) 38 > (3036) D > (3036) 11 > (3036) MyriaScreenII > (3036) http://myriascreen.com/ > (3036) N1(C(CC(C1)C(Nc1cc(Cl)ccc1C)=O)=O)c1ccccc1 > (3036) N-(5-chloro-2-methylphenyl)(5-oxo-1-phenylpyrrolidin-3-yl)carboxamide > (3036) 4 > (3036) 4 > (3036) 1 > (3036) -4.61431360244751 > (3036) 4.0050220489502 > (3036) 2 > (3036) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.1600 -0.8900 0.0000 N 0 0 0 0 0 0 -0.2600 -1.1400 0.0000 C 0 0 0 0 0 0 0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 0.1700 0.4200 0.0000 C 0 0 0 0 0 0 0.8400 1.0700 0.0000 C 0 0 0 0 0 0 1.7300 0.8300 0.0000 N 0 0 0 0 0 0 2.4000 1.4800 0.0000 C 0 0 0 0 0 0 3.3000 1.2200 0.0000 C 0 0 0 0 0 0 3.5200 0.3200 0.0000 Cl 0 0 0 0 0 0 3.9500 1.8800 0.0000 C 0 0 0 0 0 0 3.7400 2.7800 0.0000 C 0 0 0 0 0 0 2.8300 3.0300 0.0000 C 0 0 0 0 0 0 2.1600 2.3800 0.0000 C 0 0 0 0 0 0 1.2600 2.6300 0.0000 C 0 0 0 0 0 0 0.6100 1.9700 0.0000 O 0 0 0 0 0 0 -0.7300 0.6700 0.0000 C 0 0 0 0 0 0 -0.0300 -2.0500 0.0000 O 0 0 0 0 0 0 -2.1000 -1.4200 0.0000 C 0 0 0 0 0 0 -2.1000 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -3.0300 0.0000 C 0 0 0 0 0 0 -3.9500 -2.4900 0.0000 C 0 0 0 0 0 0 -3.9400 -1.4100 0.0000 C 0 0 0 0 0 0 -3.0200 -0.8800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (3037) ST073904 > (3037) C18H17ClN2O2 > (3037) 328.797973632813 > (3037) > (3037) 38 > (3037) E > (3037) 11 > (3037) MyriaScreenII > (3037) http://myriascreen.com/ > (3037) N1(C(CC(C1)C(Nc1c(Cl)cccc1C)=O)=O)c1ccccc1 > (3037) N-(2-chloro-6-methylphenyl)(5-oxo-1-phenylpyrrolidin-3-yl)carboxamide > (3037) 4 > (3037) 4 > (3037) 1 > (3037) -4.54574155807495 > (3037) 3.78261613845825 > (3037) 2 > (3037) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.1800 0.7000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.2600 0.0000 C 0 0 0 0 0 0 0.1300 -0.2600 0.0000 C 0 0 0 0 0 0 0.4300 0.7000 0.0000 C 0 0 0 0 0 0 1.3900 1.0100 0.0000 C 0 0 0 0 0 0 2.1300 0.3400 0.0000 N 0 0 0 0 0 0 3.0900 0.6500 0.0000 C 0 0 0 0 0 0 3.8300 -0.0300 0.0000 C 0 0 0 0 0 0 3.6100 -1.0000 0.0000 O 0 0 0 0 0 0 2.6600 -1.3100 0.0000 C 0 0 0 0 0 0 2.4500 -2.2900 0.0000 C 0 0 0 0 0 0 4.7700 0.2800 0.0000 C 0 0 0 0 0 0 4.9800 1.2600 0.0000 C 0 0 0 0 0 0 4.2400 1.9300 0.0000 C 0 0 0 0 0 0 3.2800 1.6200 0.0000 C 0 0 0 0 0 0 1.6000 1.9800 0.0000 O 0 0 0 0 0 0 -0.3700 1.2900 0.0000 C 0 0 0 0 0 0 -1.4600 -1.0600 0.0000 O 0 0 0 0 0 0 -2.1300 1.0100 0.0000 C 0 0 0 0 0 0 -2.8700 0.3400 0.0000 C 0 0 0 0 0 0 -3.8200 0.6400 0.0000 C 0 0 0 0 0 0 -4.0300 1.6200 0.0000 C 0 0 0 0 0 0 -3.2800 2.2900 0.0000 C 0 0 0 0 0 0 -2.3400 1.9800 0.0000 C 0 0 0 0 0 0 -4.9800 1.9300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 19 1 0 2 3 1 0 2 18 2 0 3 4 1 0 4 5 1 0 4 17 1 0 5 6 1 0 5 16 2 0 6 7 1 0 7 8 2 0 7 15 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 22 25 1 0 23 24 1 0 M END > (3038) ST073907 > (3038) C19H19ClN2O3 > (3038) 358.824249267578 > (3038) > (3038) 38 > (3038) F > (3038) 11 > (3038) MyriaScreenII > (3038) http://myriascreen.com/ > (3038) N1(C(CC(C1)C(Nc1c(OCC)cccc1)=O)=O)c1ccc(cc1)Cl > (3038) [1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-N-(2-ethoxyphenyl)carboxamide > (3038) 5 > (3038) 4 > (3038) 3 > (3038) -4.77361440658569 > (3038) 4.1840033531189 > (3038) 3 > (3038) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.3500 -1.5500 0.0000 N 0 0 0 0 0 0 -0.4600 -1.7900 0.0000 C 0 0 0 0 0 0 0.2100 -1.1400 0.0000 C 0 0 0 0 0 0 -0.0300 -0.2400 0.0000 C 0 0 0 0 0 0 0.6400 0.4200 0.0000 C 0 0 0 0 0 0 1.5400 0.1700 0.0000 N 0 0 0 0 0 0 2.2000 0.8200 0.0000 C 0 0 0 0 0 0 3.1000 0.5700 0.0000 C 0 0 0 0 0 0 3.7600 1.2200 0.0000 C 0 0 0 0 0 0 3.5400 2.1300 0.0000 C 0 0 0 0 0 0 4.2000 2.7700 0.0000 C 0 0 0 0 0 0 3.9700 3.6800 0.0000 O 0 0 0 0 0 0 5.0900 2.5200 0.0000 C 0 0 0 0 0 0 2.6300 2.3700 0.0000 C 0 0 0 0 0 0 1.9600 1.7200 0.0000 C 0 0 0 0 0 0 0.4100 1.3200 0.0000 O 0 0 0 0 0 0 -0.9300 0.0200 0.0000 C 0 0 0 0 0 0 -0.2300 -2.7000 0.0000 O 0 0 0 0 0 0 -2.3000 -2.0800 0.0000 C 0 0 0 0 0 0 -2.3000 -3.1600 0.0000 C 0 0 0 0 0 0 -3.2300 -3.6800 0.0000 C 0 0 0 0 0 0 -4.1500 -3.1500 0.0000 C 0 0 0 0 0 0 -4.1400 -2.0600 0.0000 C 0 0 0 0 0 0 -3.2100 -1.5400 0.0000 C 0 0 0 0 0 0 -5.0900 -3.6800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 19 1 0 2 3 1 0 2 18 2 0 3 4 1 0 4 5 1 0 4 17 1 0 5 6 1 0 5 16 2 0 6 7 1 0 7 8 2 0 7 15 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 14 1 0 11 12 2 0 11 13 1 0 14 15 2 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 22 25 1 0 23 24 1 0 M END > (3039) ST073911 > (3039) C20H20N2O3 > (3039) 336.390472412109 > (3039) > (3039) 38 > (3039) G > (3039) 11 > (3039) MyriaScreenII > (3039) http://myriascreen.com/ > (3039) N1(C(CC(C1)C(Nc1ccc(C(=O)C)cc1)=O)=O)c1ccc(cc1)C > (3039) N-(4-acetylphenyl)[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carboxamide > (3039) 5 > (3039) 4 > (3039) 1 > (3039) -4.53146553039551 > (3039) 3.37878179550171 > (3039) 3 > (3039) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.0700 0.3900 0.0000 N 0 0 0 0 0 0 -0.7700 -0.5600 0.0000 C 0 0 0 0 0 0 0.2300 -0.5600 0.0000 C 0 0 0 0 0 0 0.5400 0.3900 0.0000 C 0 0 0 0 0 0 1.4900 0.7000 0.0000 C 0 0 0 0 0 0 2.2400 0.0300 0.0000 N 0 0 0 0 0 0 3.1900 0.3400 0.0000 C 0 0 0 0 0 0 3.9300 -0.3400 0.0000 C 0 0 0 0 0 0 3.7200 -1.3100 0.0000 O 0 0 0 0 0 0 2.7600 -1.6100 0.0000 C 0 0 0 0 0 0 2.5500 -2.6000 0.0000 C 0 0 0 0 0 0 4.8700 -0.0300 0.0000 C 0 0 0 0 0 0 5.0900 0.9500 0.0000 C 0 0 0 0 0 0 4.3400 1.6200 0.0000 C 0 0 0 0 0 0 3.3900 1.3100 0.0000 C 0 0 0 0 0 0 1.7100 1.6800 0.0000 O 0 0 0 0 0 0 -0.2700 0.9800 0.0000 C 0 0 0 0 0 0 -1.3600 -1.3700 0.0000 O 0 0 0 0 0 0 -2.0200 0.7000 0.0000 C 0 0 0 0 0 0 -2.7700 0.0300 0.0000 C 0 0 0 0 0 0 -3.7100 0.3300 0.0000 C 0 0 0 0 0 0 -3.9200 1.3200 0.0000 C 0 0 0 0 0 0 -3.1800 1.9800 0.0000 C 0 0 0 0 0 0 -2.2400 1.6800 0.0000 C 0 0 0 0 0 0 -4.8800 1.6200 0.0000 C 0 0 0 0 0 0 -5.0900 2.6000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 19 1 0 2 3 1 0 2 18 2 0 3 4 1 0 4 5 1 0 4 17 1 0 5 6 1 0 5 16 2 0 6 7 1 0 7 8 2 0 7 15 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 22 25 1 0 23 24 1 0 25 26 1 0 M END > (3040) ST073914 > (3040) C21H24N2O3 > (3040) 352.433227539063 > (3040) > (3040) 38 > (3040) H > (3040) 11 > (3040) MyriaScreenII > (3040) http://myriascreen.com/ > (3040) N1(C(CC(C1)C(Nc1c(OCC)cccc1)=O)=O)c1ccc(cc1)CC > (3040) N-(2-ethoxyphenyl)[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]carboxamide > (3040) 5 > (3040) 4 > (3040) 3 > (3040) -5.00065088272095 > (3040) 4.66744375228882 > (3040) 3 > (3040) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.7300 1.2500 0.0000 N 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 2.7500 0.0000 O 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 N 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -2.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 N 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 1 0 2 3 2 0 2 19 1 0 3 4 1 0 4 5 2 0 4 13 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 3 0 12 13 1 0 12 18 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (3041) R636509 > (3041) C16H15N5O > (3041) 293.328186035156 > (3041) > (3041) 39 > (3041) A > (3041) 2 > (3041) MyriaScreenII > (3041) http://myriascreen.com/ > (3041) n12c(nc3c(c2=O)cc(C#N)c(n3CC(C)C)=N)cccc1 > (3041) 2-imino-1-(2-methylpropyl)-5-oxo-1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyri midine-3-carbonitrile > (3041) 6 > (3041) 4 > (3041) 2 > (3041) -3.63587141036987 > (3041) 1.04640209674835 > (3041) 1 > (3041) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -1.6900 1.4600 0.0000 N 0 0 0 0 0 0 -1.6900 0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 1.4600 0.0000 C 0 0 0 0 0 0 -0.8400 1.9500 0.0000 C 0 0 0 0 0 0 -0.8400 2.9200 0.0000 O 0 0 0 0 0 0 0.8400 1.9500 0.0000 C 0 0 0 0 0 0 1.6900 1.4600 0.0000 C 0 0 0 0 0 0 2.5300 1.9500 0.0000 C 0 0 0 0 0 0 2.5300 2.9200 0.0000 N 0 0 0 0 0 0 3.3800 1.4600 0.0000 O 0 0 0 0 0 0 1.6900 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.0000 0.0000 N 0 0 0 0 0 0 0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -1.4600 0.0000 C 0 0 0 0 0 0 0.0000 -2.4400 0.0000 O 0 0 0 0 0 0 -0.8400 -2.9200 0.0000 C 0 0 0 0 0 0 -1.6900 -2.4400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 2.5300 0.0000 0.0000 N 0 0 0 0 0 0 -2.5300 0.0000 0.0000 C 0 0 0 0 0 0 -3.3800 0.4900 0.0000 C 0 0 0 0 0 0 -3.3800 1.4600 0.0000 C 0 0 0 0 0 0 -2.5300 1.9500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 25 1 0 2 3 2 0 2 22 1 0 3 4 1 0 4 5 2 0 4 14 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 13 1 0 10 11 1 0 10 12 2 0 13 14 1 0 13 21 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 19 20 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (3042) R636525 > (3042) C17H13N5O3 > (3042) 335.322113037109 > (3042) > (3042) 39 > (3042) B > (3042) 2 > (3042) MyriaScreenII > (3042) http://myriascreen.com/ > (3042) n12c(nc3c(c2=O)cc(C(N)=O)c(n3Cc2occc2)=N)cccc1 > (3042) 1-(2-furylmethyl)-2-imino-5-oxo-1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyrim idine-3-carboxamide > (3042) 8 > (3042) 4 > (3042) 3 > (3042) -3.4955141544342 > (3042) 0.760610520839691 > (3042) 3 > (3042) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 S 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.8300 -0.9600 0.0000 N 0 0 0 0 0 0 1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 2.5000 -0.9600 0.0000 C 0 0 0 0 0 0 3.3300 -0.4800 0.0000 C 0 0 0 0 0 0 3.3300 0.4800 0.0000 C 0 0 0 0 0 0 2.5000 0.9600 0.0000 C 0 0 0 0 0 0 1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 -0.9600 0.0000 C 0 0 0 0 0 0 -3.3300 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3300 0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 0.9600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (3043) R636908 > (3043) C13H10N2S > (3043) 226.301879882813 > (3043) > (3043) 39 > (3043) C > (3043) 2 > (3043) MyriaScreenII > (3043) http://myriascreen.com/ > (3043) c12c(sc(n2)Nc2ccccc2)cccc1 > (3043) benzothiazol-2-ylphenylamine > (3043) 2 > (3043) 4 > (3043) 0 > (3043) -4.0956449508667 > (3043) 3.54244637489319 > (3043) 0 > (3043) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.8700 0.4700 0.0000 C 0 0 0 0 0 0 -2.8700 -0.4700 0.0000 C 0 0 0 0 0 0 -2.0500 -0.9500 0.0000 N 0 0 0 0 0 0 -1.2300 -0.4700 0.0000 C 0 0 0 0 0 0 -1.2300 0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 0.9500 0.0000 C 0 0 0 0 0 0 0.4100 0.4700 0.0000 S 0 0 0 0 0 0 1.2300 0.9500 0.0000 C 0 0 0 0 0 0 1.2300 1.8900 0.0000 N 0 0 0 0 0 0 -0.4100 1.8900 0.0000 C 0 0 0 0 0 0 -1.2300 2.3700 0.0000 O 0 0 0 0 0 0 2.0500 2.3700 0.0000 C 0 0 0 0 0 0 2.8700 1.8900 0.0000 C 0 0 0 0 0 0 3.6900 2.3700 0.0000 C 0 0 0 0 0 0 4.5100 1.8900 0.0000 C 0 0 0 0 0 0 2.0500 0.4700 0.0000 S 0 0 0 0 0 0 -0.4100 -0.9500 0.0000 O 0 0 0 0 0 0 -2.0500 -1.8900 0.0000 C 0 0 0 0 0 0 -1.2300 -2.3700 0.0000 C 0 0 0 0 0 0 -0.4100 -1.8900 0.0000 C 0 0 0 0 0 0 -3.6900 -0.9500 0.0000 C 0 0 0 0 0 0 -4.5100 -0.4700 0.0000 C 0 0 0 0 0 0 -4.5100 0.4700 0.0000 C 0 0 0 0 0 0 -3.6900 0.9500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 17 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 14 15 1 0 18 19 1 0 19 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (3044) R638935 > (3044) C18H20N2O2S2 > (3044) 360.501068115234 > (3044) > (3044) 39 > (3044) D > (3044) 2 > (3044) MyriaScreenII > (3044) http://myriascreen.com/ > (3044) c1/2c(N(C(C2=C2\SC(N(C2=O)CCCC)=S)=O)CCC)cccc1 > (3044) 3-butyl-5-(2-oxo-1-propylbenzo[d]azolin-3-ylidene)-2-thioxo-1,3-thiazolidin-4- one > (3044) 4 > (3044) 4 > (3044) 5 > (3044) -4.97470617294312 > (3044) 4.23252534866333 > (3044) 2 > (3044) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.4400 -0.2300 0.0000 C 0 0 0 0 0 0 -2.4400 -1.1700 0.0000 C 0 0 0 0 0 0 -1.6200 -1.6400 0.0000 N 0 0 0 0 0 0 -0.8100 -1.1700 0.0000 C 0 0 0 0 0 0 -0.8100 -0.2300 0.0000 C 0 0 0 0 0 0 0.0000 0.2300 0.0000 C 0 0 0 0 0 0 0.8100 -0.2300 0.0000 S 0 0 0 0 0 0 1.6200 0.2300 0.0000 C 0 0 0 0 0 0 1.6200 1.1700 0.0000 N 0 0 0 0 0 0 0.0000 1.1700 0.0000 C 0 0 0 0 0 0 -0.8100 1.6400 0.0000 O 0 0 0 0 0 0 2.4400 1.6400 0.0000 C 0 0 0 0 0 0 3.2500 1.1700 0.0000 C 0 0 0 0 0 0 4.0600 1.6400 0.0000 C 0 0 0 0 0 0 2.4400 -0.2300 0.0000 S 0 0 0 0 0 0 0.0000 -1.6400 0.0000 O 0 0 0 0 0 0 -3.2500 -1.6400 0.0000 C 0 0 0 0 0 0 -4.0600 -1.1700 0.0000 C 0 0 0 0 0 0 -4.0600 -0.2300 0.0000 C 0 0 0 0 0 0 -3.2500 0.2300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 15 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 2 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (3045) R639036 > (3045) C14H10N2O2S2 > (3045) 302.377685546875 > (3045) > (3045) 39 > (3045) E > (3045) 2 > (3045) MyriaScreenII > (3045) http://myriascreen.com/ > (3045) c1/2c(NC(C2=C2\SC(N(C2=O)CC=C)=S)=O)cccc1 > (3045) 5-(2-oxo(1H-benzo[d]azolin-3-ylidene))-3-prop-2-enyl-2-thioxo-1,3-thiazolidin- 4-one > (3045) 4 > (3045) 4 > (3045) 2 > (3045) -3.86897706985474 > (3045) 2.09298944473267 > (3045) 2 > (3045) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.0400 0.0000 0.0000 C 0 0 0 0 0 0 -2.0400 -0.9400 0.0000 C 0 0 0 0 0 0 -1.2200 -1.4100 0.0000 N 0 0 0 0 0 0 -0.4100 -0.9400 0.0000 C 0 0 0 0 0 0 -0.4100 0.0000 0.0000 C 0 0 0 0 0 0 0.4100 0.4700 0.0000 C 0 0 0 0 0 0 1.2200 0.0000 0.0000 S 0 0 0 0 0 0 2.0400 0.4700 0.0000 C 0 0 0 0 0 0 2.0400 1.4100 0.0000 N 0 0 0 0 0 0 0.4100 1.4100 0.0000 C 0 0 0 0 0 0 -0.4100 1.8900 0.0000 O 0 0 0 0 0 0 2.8600 1.8900 0.0000 C 0 0 0 0 0 0 3.6700 1.4100 0.0000 C 0 0 0 0 0 0 2.8600 2.8300 0.0000 C 0 0 0 0 0 0 2.8600 0.0000 0.0000 S 0 0 0 0 0 0 0.4100 -1.4100 0.0000 O 0 0 0 0 0 0 -1.2200 -2.3600 0.0000 C 0 0 0 0 0 0 -2.0400 -2.8300 0.0000 C 0 0 0 0 0 0 -2.8600 -1.4100 0.0000 C 0 0 0 0 0 0 -3.6700 -0.9400 0.0000 C 0 0 0 0 0 0 -3.6700 0.0000 0.0000 C 0 0 0 0 0 0 -2.8600 0.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 16 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 15 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 14 1 0 17 18 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (3046) R639532 > (3046) C16H16N2O2S2 > (3046) 332.447326660156 > (3046) > (3046) 39 > (3046) F > (3046) 2 > (3046) MyriaScreenII > (3046) http://myriascreen.com/ > (3046) c1/2c(N(C(C2=C2\SC(N(C2=O)C(C)C)=S)=O)CC)cccc1 > (3046) 5-(1-ethyl-2-oxobenzo[d]azolin-3-ylidene)-3-(methylethyl)-2-thioxo-1,3-thiazol idin-4-one > (3046) 4 > (3046) 4 > (3046) 2 > (3046) -4.51246690750122 > (3046) 3.23813414573669 > (3046) 2 > (3046) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.6300 0.9400 0.0000 S 0 0 0 0 0 0 0.8200 1.4100 0.0000 C 0 0 0 0 0 0 0.8200 2.3600 0.0000 C 0 0 0 0 0 0 2.4500 2.3600 0.0000 N 0 0 0 0 0 0 2.4400 1.4100 0.0000 C 0 0 0 0 0 0 3.2600 0.9400 0.0000 S 0 0 0 0 0 0 3.2700 2.8300 0.0000 C 0 0 0 0 0 0 0.0000 2.8300 0.0000 O 0 0 0 0 0 0 0.0000 0.9400 0.0000 C 0 0 0 0 0 0 -1.6300 0.9400 0.0000 C 0 0 0 0 0 0 -1.6300 0.0000 0.0000 C 0 0 0 0 0 0 -0.8200 -0.4700 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8200 -0.4700 0.0000 O 0 0 0 0 0 0 -0.8200 -1.4100 0.0000 C 0 0 0 0 0 0 0.0000 -1.8900 0.0000 C 0 0 0 0 0 0 0.8200 -1.4100 0.0000 O 0 0 0 0 0 0 0.0000 -2.8300 0.0000 N 0 0 0 0 0 0 -2.4500 -0.4700 0.0000 C 0 0 0 0 0 0 -3.2700 0.0000 0.0000 C 0 0 0 0 0 0 -3.2700 0.9400 0.0000 C 0 0 0 0 0 0 -2.4500 1.4100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 9 2 0 3 4 1 0 3 8 2 0 4 5 1 0 4 7 1 0 5 6 2 0 9 10 1 0 9 13 1 0 10 11 2 0 10 22 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 16 17 2 0 16 18 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (3047) R642711 > (3047) C14H11N3O3S2 > (3047) 333.391754150391 > (3047) > (3047) 39 > (3047) G > (3047) 2 > (3047) MyriaScreenII > (3047) http://myriascreen.com/ > (3047) S1\C(C(N(C1=S)C)=O)=C1/C(N(c2c1cccc2)CC(=O)N)=O > (3047) 2-[3-(3-methyl-4-oxo-2-thioxo(1,3-thiazolidin-5-ylidene))-2-oxobenzo[d]azoliny l]acetamide > (3047) 6 > (3047) 4 > (3047) 2 > (3047) -3.34388136863709 > (3047) 0.192691564559937 > (3047) 3 > (3047) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.9600 0.0000 S 0 0 0 0 0 0 -0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 0.4800 0.0000 C 0 0 0 0 0 0 0.8400 0.4800 0.0000 N 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 1.6600 -0.9700 0.0000 S 0 0 0 0 0 0 1.6700 0.9700 0.0000 C 0 0 0 0 0 0 2.5100 0.4800 0.0000 C 0 0 0 0 0 0 3.3400 0.9700 0.0000 C 0 0 0 0 0 0 4.1800 0.4800 0.0000 C 0 0 0 0 0 0 4.1800 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 0.9700 0.0000 O 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 C 0 0 0 0 0 0 -2.5100 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5100 0.4800 0.0000 C 0 0 0 0 0 0 -3.3400 0.9700 0.0000 C 0 0 0 0 0 0 -4.1800 0.4800 0.0000 C 0 0 0 0 0 0 -4.1800 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3400 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 13 2 0 3 4 1 0 3 12 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (3048) R643467 > (3048) C15H21NOS2 > (3048) 295.469879150391 > (3048) > (3048) 39 > (3048) H > (3048) 2 > (3048) MyriaScreenII > (3048) http://myriascreen.com/ > (3048) S1\C(C(N(C1=S)CCCCC)=O)=C\C1CCC=CC1 > (3048) 5-(cyclohex-3-enylmethylene)-3-pentyl-2-thioxo-1,3-thiazolidin-4-one > (3048) 2 > (3048) 4 > (3048) 5 > (3048) -4.74876594543457 > (3048) 4.45383644104004 > (3048) 1 > (3048) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.6800 -0.8400 0.0000 S 0 0 0 0 0 0 -2.5200 -0.3500 0.0000 C 0 0 0 0 0 0 -2.5200 0.6200 0.0000 C 0 0 0 0 0 0 -0.8400 0.6200 0.0000 C 0 0 0 0 0 0 -0.8400 -0.3500 0.0000 C 0 0 0 0 0 0 0.0000 -0.8400 0.0000 N 0 0 0 0 0 0 0.8400 -0.3600 0.0000 C 0 0 0 0 0 0 0.8400 0.6200 0.0000 O 0 0 0 0 0 0 1.6800 -0.8400 0.0000 C 0 0 0 0 0 0 1.6800 -1.8200 0.0000 C 0 0 0 0 0 0 2.5200 -2.3000 0.0000 C 0 0 0 0 0 0 3.3700 -1.8200 0.0000 C 0 0 0 0 0 0 3.3700 -0.8400 0.0000 C 0 0 0 0 0 0 2.5200 -0.3600 0.0000 C 0 0 0 0 0 0 4.2100 -2.3000 0.0000 C 0 0 0 0 0 0 -0.3500 1.4600 0.0000 C 0 0 0 0 0 0 0.6200 1.4600 0.0000 N 0 0 0 0 0 0 1.1100 2.3000 0.0000 C 0 0 0 0 0 0 2.0800 2.3000 0.0000 C 0 0 0 0 0 0 -0.8400 2.3000 0.0000 O 0 0 0 0 0 0 -3.3700 1.1100 0.0000 C 0 0 0 0 0 0 -4.2100 0.6200 0.0000 C 0 0 0 0 0 0 -4.2100 -0.3500 0.0000 C 0 0 0 0 0 0 -3.3700 -0.8400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 24 1 0 3 4 1 0 3 21 1 0 4 5 2 0 4 16 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (3049) R643629 > (3049) C19H22N2O2S > (3049) 342.461975097656 > (3049) > (3049) 39 > (3049) A > (3049) 3 > (3049) MyriaScreenII > (3049) http://myriascreen.com/ > (3049) s1c2c(c(c1NC(=O)c1ccc(cc1)C)C(NCC)=O)CCCC2 > (3049) N-ethyl{2-[(4-methylphenyl)carbonylamino](4,5,6,7-tetrahydrobenzo[b]thiophen-3 -yl)}carboxamide > (3049) 4 > (3049) 4 > (3049) 2 > (3049) -4.9223165512085 > (3049) 4.84273147583008 > (3049) 2 > (3049) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.2200 -0.8100 0.0000 S 0 0 0 0 0 0 -2.0400 -0.3400 0.0000 C 0 0 0 0 0 0 -2.0400 0.6000 0.0000 C 0 0 0 0 0 0 -0.4100 0.6000 0.0000 C 0 0 0 0 0 0 -0.4100 -0.3400 0.0000 C 0 0 0 0 0 0 0.4100 -0.8200 0.0000 N 0 0 0 0 0 0 1.2200 -0.3500 0.0000 C 0 0 0 0 0 0 1.2200 0.6000 0.0000 O 0 0 0 0 0 0 2.0400 -0.8200 0.0000 C 0 0 0 0 0 0 2.0400 -1.7600 0.0000 O 0 0 0 0 0 0 2.8500 -2.2300 0.0000 C 0 0 0 0 0 0 3.6700 -1.7600 0.0000 C 0 0 0 0 0 0 2.8500 -0.3500 0.0000 C 0 0 0 0 0 0 0.0700 1.4200 0.0000 C 0 0 0 0 0 0 1.0100 1.4200 0.0000 N 0 0 0 0 0 0 1.4800 2.2300 0.0000 C 0 0 0 0 0 0 2.4200 2.2300 0.0000 C 0 0 0 0 0 0 -0.4100 2.2300 0.0000 O 0 0 0 0 0 0 -2.8500 1.0700 0.0000 C 0 0 0 0 0 0 -3.6700 0.6000 0.0000 C 0 0 0 0 0 0 -3.6700 -0.3400 0.0000 C 0 0 0 0 0 0 -2.8500 -0.8100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 22 1 0 3 4 1 0 3 19 1 0 4 5 2 0 4 14 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (3050) R643661 > (3050) C16H18N2O3S > (3050) 318.396606445313 > (3050) > (3050) 39 > (3050) B > (3050) 3 > (3050) MyriaScreenII > (3050) http://myriascreen.com/ > (3050) s1c2c(c(c1NC(=O)c1occc1)C(NCC)=O)CCCC2 > (3050) N-ethyl[2-(2-furylcarbonylamino)(4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)]carb oxamide > (3050) 5 > (3050) 4 > (3050) 3 > (3050) -4.08624982833862 > (3050) 2.75193190574646 > (3050) 3 > (3050) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.5000 0.0000 N 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 O 0 0 0 0 0 0 0.4300 -0.5000 0.0000 N 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 1.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 1.5000 0.0000 Cl 0 0 0 0 0 0 3.9000 -0.5000 0.0000 Cl 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 11 1 0 9 10 2 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 M END > (3051) R644633 > (3051) C13H10Cl2N2O2 > (3051) 297.140075683594 > (3051) > (3051) 39 > (3051) C > (3051) 3 > (3051) MyriaScreenII > (3051) http://myriascreen.com/ > (3051) N(C(=O)Nc1cc(c(cc1)Cl)Cl)c1ccccc1O > (3051) [(3,4-dichlorophenyl)amino]-N-(2-hydroxyphenyl)carboxamide > (3051) 4 > (3051) 4 > (3051) 1 > (3051) -4.11867380142212 > (3051) 4.11266040802002 > (3051) 2 > (3051) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.3000 -1.5000 0.0000 N 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 O 0 0 0 0 0 0 0.4300 -1.5000 0.0000 N 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 2.1600 -1.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 2.1600 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 Cl 0 0 0 0 0 0 3.9000 -1.5000 0.0000 Cl 0 0 0 0 0 0 -2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1600 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 N 0 0 0 0 0 0 -3.0300 1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 11 1 0 9 10 2 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 M END > (3052) R644854 > (3052) C13H11Cl2N3O > (3052) 296.155364990234 > (3052) > (3052) 39 > (3052) D > (3052) 3 > (3052) MyriaScreenII > (3052) http://myriascreen.com/ > (3052) N(C(=O)Nc1cc(c(cc1)Cl)Cl)c1cc(ccn1)C > (3052) [(3,4-dichlorophenyl)amino]-N-(4-methyl(2-pyridyl))carboxamide > (3052) 4 > (3052) 4 > (3052) 0 > (3052) -4.1694016456604 > (3052) 3.62581658363342 > (3052) 1 > (3052) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 O 0 0 0 0 0 0 0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 4.7600 -1.7500 0.0000 Cl 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -0.2500 0.0000 Cl 0 0 0 0 0 0 -4.7600 1.7500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 20 1 0 17 18 1 0 17 19 1 0 M END > (3053) R644900 > (3053) C14H11Cl3N2O > (3053) 329.612335205078 > (3053) > (3053) 39 > (3053) E > (3053) 3 > (3053) MyriaScreenII > (3053) http://myriascreen.com/ > (3053) N(C(=O)NCc1ccc(cc1)Cl)c1ccc(c(c1)Cl)Cl > (3053) N-(3,4-dichlorophenyl){[(4-chlorophenyl)methyl]amino}carboxamide > (3053) 3 > (3053) 4 > (3053) 1 > (3053) -4.89740419387817 > (3053) 5.77293300628662 > (3053) 1 > (3053) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 O 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 O 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 N 0 0 0 0 0 0 -4.3300 0.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (3054) R645311 > (3054) C15H16N2O2 > (3054) 256.304321289063 > (3054) > (3054) 39 > (3054) F > (3054) 3 > (3054) MyriaScreenII > (3054) http://myriascreen.com/ > (3054) N(C(=O)C(Oc1ccccc1)C)Cc1ncccc1 > (3054) 2-phenoxy-N-(2-pyridylmethyl)propanamide > (3054) 4 > (3054) 4 > (3054) 4 > (3054) -3.90200662612915 > (3054) 2.51722979545593 > (3054) 2 > (3054) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -4.4400 1.4000 0.0000 C 0 0 0 0 0 0 -4.4400 0.4700 0.0000 C 0 0 0 0 0 0 -3.6300 0.0000 0.0000 N 0 0 0 0 0 0 -2.8200 0.4700 0.0000 C 0 0 0 0 0 0 -2.8200 1.4000 0.0000 S 0 0 0 0 0 0 -2.0200 0.0000 0.0000 C 0 0 0 0 0 0 -1.2100 0.4700 0.0000 C 0 0 0 0 0 0 -0.4000 0.0000 0.0000 C 0 0 0 0 0 0 -0.4000 -0.9300 0.0000 C 0 0 0 0 0 0 1.2100 -0.9300 0.0000 N 0 0 0 0 0 0 1.2100 0.0000 0.0000 C 0 0 0 0 0 0 0.4000 0.4700 0.0000 S 0 0 0 0 0 0 2.0200 0.4700 0.0000 S 0 0 0 0 0 0 2.0200 -1.4000 0.0000 C 0 0 0 0 0 0 2.8200 -0.9300 0.0000 C 0 0 0 0 0 0 3.6300 -1.4000 0.0000 C 0 0 0 0 0 0 4.4400 -0.9300 0.0000 C 0 0 0 0 0 0 -1.2100 -1.4000 0.0000 O 0 0 0 0 0 0 -3.6300 -0.9300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 12 1 0 9 10 1 0 9 18 2 0 10 11 1 0 10 14 1 0 11 12 1 0 11 13 2 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (3055) R645842 > (3055) C13H18N2OS3 > (3055) 314.496795654297 > (3055) > (3055) 39 > (3055) G > (3055) 3 > (3055) MyriaScreenII > (3055) http://myriascreen.com/ > (3055) C1CN(\C(S1)=C\C=C1\C(N(C(S1)=S)CCCC)=O)C > (3055) 3-butyl-5-[2-(3-methyl(1,3-thiazolidin-2-ylidene))ethylidene]-2-thioxo-1,3-thi azolidin-4-one > (3055) 3 > (3055) 4 > (3055) 4 > (3055) -4.24346446990967 > (3055) 2.63691759109497 > (3055) 1 > (3055) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -3.2000 1.3900 0.0000 C 0 0 0 0 0 0 -3.2000 0.4600 0.0000 C 0 0 0 0 0 0 -2.4000 0.0000 0.0000 N 0 0 0 0 0 0 -1.6000 0.4600 0.0000 C 0 0 0 0 0 0 -1.6000 1.3900 0.0000 S 0 0 0 0 0 0 -0.8000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.4600 0.0000 C 0 0 0 0 0 0 0.8000 0.0000 0.0000 C 0 0 0 0 0 0 0.8000 -0.9200 0.0000 C 0 0 0 0 0 0 2.4000 -0.9200 0.0000 N 0 0 0 0 0 0 2.4000 0.0000 0.0000 C 0 0 0 0 0 0 1.6000 0.4600 0.0000 N 0 0 0 0 0 0 1.6000 1.3900 0.0000 C 0 0 0 0 0 0 3.2000 0.4600 0.0000 S 0 0 0 0 0 0 3.2000 -1.3900 0.0000 C 0 0 0 0 0 0 0.0000 -1.3900 0.0000 O 0 0 0 0 0 0 -2.4000 -0.9200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 12 1 0 9 10 1 0 9 16 2 0 10 11 1 0 10 15 1 0 11 12 1 0 11 14 2 0 12 13 1 0 M END > (3056) R645885 > (3056) C11H15N3OS2 > (3056) 269.391723632813 > (3056) > (3056) 39 > (3056) H > (3056) 3 > (3056) MyriaScreenII > (3056) http://myriascreen.com/ > (3056) C1CN(\C(S1)=C\C=C1\C(N(C(N1C)=S)C)=O)C > (3056) 1,3-dimethyl-5-[2-(3-methyl(1,3-thiazolidin-2-ylidene))ethylidene]-2-thioxo-1, 3-diazolidin-4-one > (3056) 4 > (3056) 4 > (3056) 1 > (3056) -3.60602951049805 > (3056) 1.20711934566498 > (3056) 1 > (3056) 0 $$$$ 12131116032D http://www.chemnavigator.com 33 35 0 0 1 0 0 0 0 0999 V2000 10.1900 7.7000 0.0000 C 0 0 0 0 0 0 9.8500 8.6200 0.0000 C 0 0 0 0 0 0 8.8900 8.7900 0.0000 C 0 0 0 0 0 0 8.2600 8.0400 0.0000 C 0 0 0 0 0 0 8.6000 7.1200 0.0000 C 0 0 0 0 0 0 9.5600 6.9500 0.0000 C 0 0 0 0 0 0 7.9700 6.3700 0.0000 C 0 0 0 0 0 0 7.0000 6.5400 0.0000 C 0 0 0 0 0 0 6.6700 7.4600 0.0000 C 0 0 0 0 0 0 7.3000 8.2100 0.0000 C 0 0 0 0 0 0 6.3700 5.7800 0.0000 C 0 0 0 0 0 0 6.7100 4.8600 0.0000 C 0 0 0 0 0 0 7.6700 4.6900 0.0000 C 0 0 0 0 0 0 8.3000 5.4500 0.0000 C 0 0 0 0 0 0 6.0800 4.1100 0.0000 C 0 0 2 0 0 0 5.1100 4.2800 0.0000 C 0 0 0 0 0 0 4.7800 5.2000 0.0000 C 0 0 0 0 0 0 6.4200 3.1900 0.0000 C 0 0 0 0 0 0 6.9900 3.0900 0.0000 O 0 0 0 0 0 0 5.7900 2.4400 0.0000 C 0 0 0 0 0 0 5.4500 1.5200 0.0000 O 0 0 0 0 0 0 6.0800 0.7700 0.0000 C 0 0 0 0 0 0 5.7500 -0.1500 0.0000 C 0 0 0 0 0 0 5.7500 -1.1300 0.0000 N 0 0 0 0 0 0 6.5900 -1.6200 0.0000 C 0 0 0 0 0 0 4.9000 -1.6200 0.0000 C 0 0 0 0 0 0 6.5900 -0.6400 0.0000 C 0 0 0 0 0 0 7.0500 0.9400 0.0000 O 0 0 0 0 0 0 5.4500 3.3600 0.0000 O 0 0 0 0 0 0 7.0400 3.9400 0.0000 C 0 0 0 0 0 0 8.9300 6.2000 0.0000 C 0 0 0 0 0 0 10.4800 9.3700 0.0000 O 0 0 0 0 0 0 6.6600 -2.8000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 1 0 2 32 2 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 5 7 1 0 5 31 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 1 0 11 17 1 0 12 13 1 0 15 12 1 0 12 30 1 0 13 14 1 0 15 16 1 0 15 18 1 0 15 29 1 6 16 17 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 28 2 0 23 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M CHG 2 24 1 33 -1 M END > (3057) R646385 > (3057) C26H38ClNO5 > (3057) 480.044158935547 > (3057) > (3057) 39 > (3057) A > (3057) 4 > (3057) MyriaScreenII > (3057) http://myriascreen.com/ > (3057) C=1C(C=C2C(C1)(C1C(CC2)C2C(CC1)([C](CC2)(C(=O)COC(C[N+](C)(C)C)=O)O)C)C)=O.[Cl-] > (3057) 2-((14R)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0<2,7>.0<11,15>]heptad eca-3,6-dien-14-yl)-2-oxoethyl 2-(trimethylamino)acetate, chloride > (3057) 6 > (3057) 3 > (3057) 5 > (3057) -5.51464605331421 > (3057) 6.12655210494995 > (3057) 5 > (3057) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 1.9400 0.0000 C 0 0 0 0 0 0 0.8400 1.9400 0.0000 N 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 S 0 0 0 0 0 0 1.6800 0.4800 0.0000 C 0 0 0 0 0 0 1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 3.3600 -0.4800 0.0000 C 0 0 0 0 0 0 4.2000 -0.9700 0.0000 N 0 0 0 0 0 0 2.5200 -1.9400 0.0000 C 0 0 0 0 0 0 3.3600 -2.4200 0.0000 N 0 0 0 0 0 0 0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 1.6800 2.4200 0.0000 C 0 0 0 0 0 0 2.5200 1.9400 0.0000 C 0 0 0 0 0 0 -1.6800 2.4200 0.0000 C 0 0 0 0 0 0 -2.5200 1.9400 0.0000 C 0 0 0 0 0 0 -2.5200 0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 0.4800 0.0000 C 0 0 0 0 0 0 -3.3600 2.4200 0.0000 O 0 0 0 0 0 0 -4.2000 1.9400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 11 1 0 9 10 3 0 11 12 3 0 13 14 1 0 15 16 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 M END > (3058) R646733 > (3058) C17H17N3OS > (3058) 311.407592773438 > (3058) > (3058) 39 > (3058) B > (3058) 4 > (3058) MyriaScreenII > (3058) http://myriascreen.com/ > (3058) c12c(cc(cc2)OC)n(\c(s1)=C\C(=C(\C#N)C#N)CC)CC > (3058) [1-ethyl-2-(3-ethyl-5-methoxy(3-hydrobenzothiazol-2-ylidene))ethylidene]methan e-1,1-dicarbonitrile > (3058) 4 > (3058) 4 > (3058) 4 > (3058) -4.48971939086914 > (3058) 3.43362092971802 > (3058) 1 > (3058) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 N 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 O 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 O 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 15 2 0 3 4 1 0 4 5 2 0 4 14 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 7 9 1 0 10 11 1 0 10 13 2 0 11 12 1 0 M END > (3059) R647381 > (3059) C10H16N2O3 > (3059) 212.248718261719 > (3059) > (3059) 39 > (3059) C > (3059) 4 > (3059) MyriaScreenII > (3059) http://myriascreen.com/ > (3059) N1C(NC(=C(C1C(C)C)C(OC)=O)C)=O > (3059) methyl 4-methyl-6-(methylethyl)-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate > (3059) 5 > (3059) 4 > (3059) 3 > (3059) -3.37699413299561 > (3059) 2.09381222724915 > (3059) 3 > (3059) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 N 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.5000 0.0000 O 0 0 0 0 0 0 2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 2.1600 -2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 O 0 0 0 0 0 0 -3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 13 1 0 10 11 2 0 11 12 1 0 14 15 3 0 17 18 1 0 18 19 1 0 18 22 1 0 18 23 1 0 19 20 1 0 20 21 2 0 M END > (3060) R647497 > (3060) C19H20N2O2 > (3060) 308.380065917969 > (3060) > (3060) 39 > (3060) D > (3060) 4 > (3060) MyriaScreenII > (3060) http://myriascreen.com/ > (3060) C12=C(NC(=C(C1c1cc(ccc1)O)C#N)C)CC(CC2=O)(C)C > (3060) 4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carb onitrile > (3060) 4 > (3060) 4 > (3060) 2 > (3060) -4.33493661880493 > (3060) 3.56128239631653 > (3060) 2 > (3060) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 N 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 O 0 0 0 0 0 0 -3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 3 0 16 17 1 0 17 18 1 0 17 21 1 0 17 22 1 0 18 19 1 0 19 20 2 0 M END > (3061) R647616 > (3061) C19H26N2O > (3061) 298.428314208984 > (3061) > (3061) 39 > (3061) E > (3061) 4 > (3061) MyriaScreenII > (3061) http://myriascreen.com/ > (3061) C12=C(NC(=C(C1C1CCCCC1)C#N)C)CC(CC2=O)(C)C > (3061) 4-cyclohexyl-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carbonitril e > (3061) 3 > (3061) 4 > (3061) 1 > (3061) -4.85658407211304 > (3061) 4.88578939437866 > (3061) 1 > (3061) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 N 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 18 2 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 13 16 2 0 14 15 1 0 M END > (3062) R647659 > (3062) C13H20N2O3 > (3062) 252.3134765625 > (3062) > (3062) 39 > (3062) F > (3062) 4 > (3062) MyriaScreenII > (3062) http://myriascreen.com/ > (3062) N1C(NC(=C(C1C1CCCCC1)C(OC)=O)C)=O > (3062) methyl 6-cyclohexyl-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate > (3062) 5 > (3062) 4 > (3062) 3 > (3062) -3.97298264503479 > (3062) 3.37579536437988 > (3062) 3 > (3062) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 N 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 1.0000 0.0000 C 0 0 0 0 0 0 5.2000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 O 0 0 0 0 0 0 -3.4600 -2.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -2.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 O 0 0 0 0 0 0 -5.2000 -2.5000 0.0000 C 0 0 0 0 0 0 -5.2000 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 1 0 4 5 2 0 4 21 1 0 5 6 1 0 5 18 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 18 24 2 0 19 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 25 26 1 0 26 27 1 0 26 30 1 0 26 31 1 0 27 28 1 0 28 29 2 0 M END > (3063) R647667 > (3063) C28H45NO2 > (3063) 427.670837402344 > (3063) > (3063) 39 > (3063) G > (3063) 4 > (3063) MyriaScreenII > (3063) http://myriascreen.com/ > (3063) C12=C(NC3=C(C1CCCCCCCCCCC)C(CC(C3)(C)C)=O)CC(CC2=O)(C)C > (3063) 3,3,6,6-tetramethyl-9-undecyl-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione > (3063) 3 > (3063) 3 > (3063) 10 > (3063) -6.84414052963257 > (3063) 9.00025749206543 > (3063) 2 > (3063) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.8300 -0.9300 0.0000 C 0 0 0 0 0 0 -2.0200 -0.4700 0.0000 S 0 0 0 0 0 0 -1.2100 -0.9300 0.0000 C 0 0 0 0 0 0 -0.4000 -0.4700 0.0000 C 0 0 0 0 0 0 0.4000 -0.9300 0.0000 N 0 0 0 0 0 0 1.2100 -0.4700 0.0000 C 0 0 0 0 0 0 2.0200 -0.9300 0.0000 S 0 0 0 0 0 0 2.8300 -0.4700 0.0000 C 0 0 0 0 0 0 2.8300 0.4700 0.0000 C 0 0 0 0 0 0 1.2100 0.4700 0.0000 N 0 0 0 0 0 0 3.6400 0.9300 0.0000 C 0 0 0 0 0 0 4.4500 0.4700 0.0000 C 0 0 0 0 0 0 5.2600 0.9300 0.0000 O 0 0 0 0 0 0 4.4500 -0.4700 0.0000 O 0 0 0 0 0 0 -0.4000 0.4700 0.0000 O 0 0 0 0 0 0 -3.6400 -0.4700 0.0000 C 0 0 0 0 0 0 -3.6400 0.4700 0.0000 C 0 0 0 0 0 0 -5.2600 0.4700 0.0000 C 0 0 0 0 0 0 -5.2600 -0.4700 0.0000 C 0 0 0 0 0 0 -4.4500 -0.9300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (3064) R648450 > (3064) C12H12N2O4S2 > (3064) 312.370361328125 > (3064) > (3064) 39 > (3064) H > (3064) 4 > (3064) MyriaScreenII > (3064) http://myriascreen.com/ > (3064) C(SCC(Nc1scc(n1)CC(O)=O)=O)c1ccco1 > (3064) 2-{2-[2-(2-furylmethylthio)acetylamino]-1,3-thiazol-4-yl}acetic acid > (3064) 6 > (3064) 4 > (3064) 7 > (3064) -3.68600916862488 > (3064) 1.99001896381378 > (3064) 4 > (3064) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 1 0 0 0 0 0999 V2000 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 1 0 0 0 1.4300 -1.6700 0.0000 H 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 2.6000 -2.0000 0.0000 O 0 0 0 0 0 0 3.4600 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -3.5000 0.0000 O 0 0 0 0 0 0 0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 O 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 2.5000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 3.5000 0.0000 Cl 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 8 7 1 0 8 9 1 1 8 10 1 0 8 14 1 0 10 11 1 0 10 13 2 0 11 12 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (3065) R648515 > (3065) C17H16ClNO4 > (3065) 333.771087646484 > (3065) > (3065) 39 > (3065) A > (3065) 5 > (3065) MyriaScreenII > (3065) http://myriascreen.com/ > (3065) c1(ccc(cc1)C[C@@H](C(OC)=O)NC(=O)c1ccc(cc1)Cl)O > (3065) methyl (2S)-2-[(4-chlorophenyl)carbonylamino]-3-(4-hydroxyphenyl)propanoate > (3065) 5 > (3065) 4 > (3065) 4 > (3065) -4.27527618408203 > (3065) 3.47609329223633 > (3065) 4 > (3065) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 N 0 0 0 0 0 0 0.0000 1.7500 0.0000 O 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 S 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 O 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 17 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (3066) R649058 > (3066) C17H17N3O2S > (3066) 327.407012939453 > (3066) > (3066) 39 > (3066) B > (3066) 5 > (3066) MyriaScreenII > (3066) http://myriascreen.com/ > (3066) c12c(NC(C(N1)=O)CC(Nc1c(cccc1)SC)=O)cccc2 > (3066) N-(2-methylthiophenyl)-2-(3-oxo(1,2,4-trihydroquinoxalin-2-yl))acetamide > (3066) 5 > (3066) 4 > (3066) 3 > (3066) -4.0779504776001 > (3066) 2.85794186592102 > (3066) 2 > (3066) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 S 0 0 0 0 0 0 0.4300 1.0000 0.0000 N 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 O 0 0 0 0 0 0 0.4300 0.0000 0.0000 O 0 0 0 0 0 0 -2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 15 2 0 7 16 2 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (3067) R649287 > (3067) C15H18N2O2S > (3067) 290.386199951172 > (3067) > (3067) 39 > (3067) C > (3067) 5 > (3067) MyriaScreenII > (3067) http://myriascreen.com/ > (3067) c12c(cccc1S(N1CCC(CC1)C)(=O)=O)cccn2 > (3067) 8-[(4-methylpiperidyl)sulfonyl]quinoline > (3067) 4 > (3067) 4 > (3067) 1 > (3067) -4.3569540977478 > (3067) 3.13922238349915 > (3067) 2 > (3067) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 2.7500 0.0000 C 0 0 0 0 0 0 -3.4600 3.2500 0.0000 C 0 0 0 0 0 0 -2.6000 2.7500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 S 0 0 0 0 0 0 -1.7300 0.2500 0.0000 O 0 0 0 0 0 0 -1.7300 2.2500 0.0000 O 0 0 0 0 0 0 -0.8700 1.7500 0.0000 N 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 N 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 4.3300 -1.2500 0.0000 O 0 0 0 0 0 0 4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -5.2000 1.2500 0.0000 C 0 0 0 0 0 0 -5.2000 0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (3068) R649295 > (3068) C19H19N3O3S > (3068) 369.444274902344 > (3068) > (3068) 39 > (3068) D > (3068) 5 > (3068) MyriaScreenII > (3068) http://myriascreen.com/ > (3068) c12c(cccc1S(=O)(=O)Nc1ccc(cc1)N1CCOCC1)cccn2 > (3068) (4-morpholin-4-ylphenyl)(8-quinolylsulfonyl)amine > (3068) 6 > (3068) 4 > (3068) 1 > (3068) -4.6063928604126 > (3068) 2.96431732177734 > (3068) 3 > (3068) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.9300 0.0000 0.0000 C 0 0 0 0 0 0 -2.9300 -0.9700 0.0000 C 0 0 0 0 0 0 -2.0900 -1.4500 0.0000 C 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 0.0000 0.0000 C 0 0 0 0 0 0 -2.0900 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4500 0.0000 N 0 0 0 0 0 0 0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 1.2600 -1.4500 0.0000 C 0 0 0 0 0 0 2.0900 -0.9700 0.0000 C 0 0 0 0 0 0 2.9300 -1.4500 0.0000 S 0 0 0 0 0 0 3.7700 -0.9700 0.0000 C 0 0 0 0 0 0 3.7700 0.0000 0.0000 N 0 0 0 0 0 0 2.0900 0.0000 0.0000 C 0 0 0 0 0 0 1.2600 0.4800 0.0000 O 0 0 0 0 0 0 4.6000 -1.4500 0.0000 N 0 0 0 0 0 0 0.4200 0.0000 0.0000 O 0 0 0 0 0 0 -3.7700 0.4800 0.0000 N 0 0 0 0 0 0 -4.6000 0.0000 0.0000 O 0 0 0 0 0 0 -3.7700 1.4500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 18 19 1 0 18 20 2 0 M CHG 2 18 1 19 -1 M END > (3069) R649341 > (3069) C11H10N4O4S > (3069) 294.290954589844 > (3069) > (3069) 39 > (3069) E > (3069) 5 > (3069) MyriaScreenII > (3069) http://myriascreen.com/ > (3069) c1(ccc(cc1)NC(CC1SC(NC1=O)=N)=O)[N+]([O-])=O > (3069) 2-(2-imino-4-oxo(1,3-thiazolidin-5-yl))-N-(4-nitrophenyl)acetamide > (3069) 8 > (3069) 4 > (3069) 2 > (3069) -2.59980416297913 > (3069) -0.992762088775635 > (3069) 4 > (3069) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -4.2000 0.4800 0.0000 C 0 0 0 0 0 0 -3.3600 0.9700 0.0000 C 0 0 0 0 0 0 -2.5200 0.4800 0.0000 C 0 0 0 0 0 0 -2.5200 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3600 -0.9700 0.0000 C 0 0 0 0 0 0 -4.2000 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 N 0 0 0 0 0 0 -0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 1.6800 -0.9700 0.0000 S 0 0 0 0 0 0 2.5200 -0.4800 0.0000 C 0 0 0 0 0 0 2.5200 0.4800 0.0000 N 0 0 0 0 0 0 0.8400 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.9700 0.0000 O 0 0 0 0 0 0 3.3600 0.9700 0.0000 C 0 0 0 0 0 0 4.2000 0.4800 0.0000 C 0 0 0 0 0 0 3.3600 -0.9700 0.0000 N 0 0 0 0 0 0 4.2000 -0.4800 0.0000 C 0 0 0 0 0 0 5.0400 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 0.4800 0.0000 O 0 0 0 0 0 0 -5.0400 0.9700 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 21 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 1 0 12 18 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 18 19 1 0 19 20 1 0 M END > (3070) R649856 > (3070) C15H18FN3O2S > (3070) 323.391357421875 > (3070) > (3070) 39 > (3070) F > (3070) 5 > (3070) MyriaScreenII > (3070) http://myriascreen.com/ > (3070) c1(ccc(cc1)NC(CC1S\C(N(C1=O)CC)=N\CC)=O)F > (3070) 2-[2-(azapropylidene)-3-ethyl-4-oxo(1,3-thiazolidin-5-yl)]-N-(4-fluorophenyl)a cetamide > (3070) 5 > (3070) 4 > (3070) 4 > (3070) -4.07975578308105 > (3070) 2.48671364784241 > (3070) 2 > (3070) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.7900 0.0000 0.0000 N 0 0 0 0 0 0 -1.5800 0.4600 0.0000 C 0 0 0 0 0 0 -1.5800 1.3700 0.0000 N 0 0 0 0 0 0 0.0000 1.3700 0.0000 N 0 0 0 0 0 0 -0.0100 0.4600 0.0000 C 0 0 0 0 0 0 0.7800 0.9100 0.0000 C 0 0 0 0 0 0 -2.3700 0.0000 0.0000 C 0 0 0 0 0 0 -0.7900 -0.9100 0.0000 N 0 0 0 0 0 0 0.0000 -1.3700 0.0000 C 0 0 0 0 0 0 0.7900 -0.9100 0.0000 C 0 0 0 0 0 0 1.5800 -1.3700 0.0000 S 0 0 0 0 0 0 2.3700 -0.9100 0.0000 C 0 0 0 0 0 0 2.3700 0.0000 0.0000 C 0 0 0 0 0 0 0.7900 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 13 14 1 0 M END > (3071) R650722 > (3071) C9H10N4S > (3071) 206.271362304688 > (3071) > (3071) 39 > (3071) G > (3071) 5 > (3071) MyriaScreenII > (3071) http://myriascreen.com/ > (3071) n1(c(nnc1C)C) =C/c1sccc1 > (3071) 2-[(1Z)-2-(3,5-dimethyl(1,2,4-triazol-4-yl))-2-azavinyl]thiophene > (3071) 4 > (3071) 4 > (3071) 1 > (3071) -3.76527380943298 > (3071) 2.8934338092804 > (3071) 0 > (3071) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.4200 3.4000 0.0000 C 0 0 0 0 0 0 -0.4200 2.9100 0.0000 C 0 0 0 0 0 0 -0.4200 1.9400 0.0000 S 0 0 0 0 0 0 0.4200 1.4600 0.0000 C 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 0 0 0 0 1.2600 0.0000 0.0000 O 0 0 0 0 0 0 2.1000 0.4900 0.0000 C 0 0 0 0 0 0 2.1000 1.4600 0.0000 N 0 0 0 0 0 0 2.9400 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 N 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -1.4600 0.0000 C 0 0 0 0 0 0 0.4200 -2.4300 0.0000 C 0 0 0 0 0 0 1.2600 -2.9100 0.0000 C 0 0 0 0 0 0 2.1000 -2.4300 0.0000 C 0 0 0 0 0 0 2.1000 -1.4600 0.0000 C 0 0 0 0 0 0 1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 1.4600 0.0000 O 0 0 0 0 0 0 0.4200 2.4300 0.0000 O 0 0 0 0 0 0 -1.2600 3.4000 0.0000 C 0 0 0 0 0 0 -1.2600 4.3700 0.0000 C 0 0 0 0 0 0 -0.4200 4.8600 0.0000 C 0 0 0 0 0 0 0.4200 4.3700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 18 2 0 3 19 2 0 4 5 2 0 4 8 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (3072) R652423 > (3072) C17H16N2O3S > (3072) 328.391723632813 > (3072) > (3072) 39 > (3072) H > (3072) 5 > (3072) MyriaScreenII > (3072) http://myriascreen.com/ > (3072) c1c(S(c2c(oc(n2)C)NCc2ccccc2)(=O)=O)cccc1 > (3072) 2-methyl-5-[benzylamino]-4-(phenylsulfonyl)-1,3-oxazole > (3072) 5 > (3072) 4 > (3072) 2 > (3072) -4.46734714508057 > (3072) 3.49913597106934 > (3072) 3 > (3072) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 O 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.2100 0.0000 N 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 2.1000 -1.6900 0.0000 C 0 0 0 0 0 0 2.9300 -1.2100 0.0000 C 0 0 0 0 0 0 2.9300 -0.2400 0.0000 C 0 0 0 0 0 0 2.1000 0.2400 0.0000 C 0 0 0 0 0 0 3.7700 -1.6900 0.0000 F 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 N 0 0 0 0 0 0 -2.9300 0.2400 0.0000 C 0 0 0 0 0 0 -3.7700 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7700 -1.2100 0.0000 O 0 0 0 0 0 0 -2.9300 -1.6900 0.0000 C 0 0 0 0 0 0 -2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 1.6900 0.0000 C 0 0 0 0 0 0 -2.9300 1.2100 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 3 0 M END > (3073) R652482 > (3073) C14H12FN3O2 > (3073) 273.266693115234 > (3073) > (3073) 39 > (3073) A > (3073) 6 > (3073) MyriaScreenII > (3073) http://myriascreen.com/ > (3073) c1(c(oc(n1)c1ccc(cc1)F)N1CCOCC1)C#N > (3073) 2-(4-fluorophenyl)-5-morpholin-4-yl-1,3-oxazole-4-carbonitrile > (3073) 5 > (3073) 4 > (3073) 0 > (3073) -3.56862902641296 > (3073) 1.31396889686584 > (3073) 2 > (3073) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -2.3600 0.0000 0.0000 S 0 0 0 0 0 0 -3.1500 0.4600 0.0000 C 0 0 0 0 0 0 -3.1500 1.3700 0.0000 C 0 0 0 0 0 0 -1.5800 1.3700 0.0000 C 0 0 0 0 0 0 -1.5800 0.4600 0.0000 C 0 0 0 0 0 0 -0.7900 0.0000 0.0000 C 0 0 0 0 0 0 -0.7900 -0.9100 0.0000 C 0 0 0 0 0 0 0.0000 -1.3700 0.0000 S 0 0 0 0 0 0 0.7900 -0.9100 0.0000 C 0 0 0 0 0 0 0.7900 0.0000 0.0000 N 0 0 0 0 0 0 1.5800 -1.3700 0.0000 N 0 0 0 0 0 0 2.3600 -0.9100 0.0000 C 0 0 0 0 0 0 3.1500 -1.3700 0.0000 N 0 0 0 0 0 0 2.3600 0.0000 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 M END > (3074) R660914 > (3074) C8H7N3S3 > (3074) 241.361801147461 > (3074) > (3074) 39 > (3074) B > (3074) 6 > (3074) MyriaScreenII > (3074) http://myriascreen.com/ > (3074) s1cccc1c1csc(n1)NC(N)=S > (3074) amino[(4-(2-thienyl)(1,3-thiazol-2-yl))amino]methane-1-thione > (3074) 3 > (3074) 4 > (3074) 1 > (3074) -3.2718141078949 > (3074) 1.47489750385284 > (3074) 0 > (3074) 3 $$$$ 12131116032D http://www.chemnavigator.com 30 35 0 0 0 0 0 0 0 0999 V2000 -1.2700 0.2400 0.0000 N 0 0 0 0 0 0 -1.2700 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2200 0.0000 N 0 0 0 0 0 0 0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.7300 0.0000 C 0 0 0 0 0 0 -0.9100 1.5800 0.0000 C 0 0 0 0 0 0 -1.8900 1.5800 0.0000 C 0 0 0 0 0 0 -2.3800 2.4300 0.0000 C 0 0 0 0 0 0 -1.8900 3.2800 0.0000 C 0 0 0 0 0 0 -0.9100 3.2800 0.0000 C 0 0 0 0 0 0 -0.4200 2.4300 0.0000 C 0 0 0 0 0 0 1.2700 0.7300 0.0000 C 0 0 0 0 0 0 2.1200 0.2400 0.0000 O 0 0 0 0 0 0 2.1200 -0.7300 0.0000 C 0 0 0 0 0 0 1.2700 -1.2200 0.0000 C 0 0 0 0 0 0 1.2700 -2.2000 0.0000 C 0 0 0 0 0 0 2.1200 -2.6900 0.0000 C 0 0 0 0 0 0 2.9700 -2.2000 0.0000 C 0 0 0 0 0 0 2.9700 -1.2200 0.0000 C 0 0 0 0 0 0 2.1200 -3.6700 0.0000 Cl 0 0 0 0 0 0 1.2700 1.7100 0.0000 C 0 0 0 0 0 0 2.1200 2.2000 0.0000 C 0 0 0 0 0 0 2.1200 3.1800 0.0000 C 0 0 0 0 0 0 1.2700 3.6700 0.0000 C 0 0 0 0 0 0 0.4200 3.1800 0.0000 C 0 0 0 0 0 0 0.4200 2.2000 0.0000 C 0 0 0 0 0 0 -2.1200 -1.2200 0.0000 N 0 0 0 0 0 0 -2.9700 -0.7300 0.0000 C 0 0 0 0 0 0 -2.9700 0.2400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 30 1 0 2 3 1 0 2 28 2 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 28 29 1 0 29 30 2 0 M END > (3075) R661201 > (3075) C24H17ClN4O > (3075) 412.878051757813 > (3075) > (3075) 39 > (3075) C > (3075) 6 > (3075) MyriaScreenII > (3075) http://myriascreen.com/ > (3075) n12c(NC3=C(C1c1ccccc1)C(Oc1c3cc(cc1)Cl)c1ccccc1)ncn2 > (3075) 2-chloro-6,7-diphenyl-7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazolo[1,5-a]p yrimidine > (3075) 5 > (3075) 3 > (3075) 0 > (3075) -5.68730449676514 > (3075) 6.10458469390869 > (3075) 1 > (3075) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 39 0 0 0 0 0 0 0 0999 V2000 -1.0800 -0.4900 0.0000 N 0 0 0 0 0 0 -1.0800 -1.4700 0.0000 C 0 0 0 0 0 0 -0.2300 -1.9600 0.0000 N 0 0 0 0 0 0 0.6200 -1.4700 0.0000 C 0 0 0 0 0 0 0.6200 -0.4900 0.0000 C 0 0 0 0 0 0 -0.2300 0.0000 0.0000 C 0 0 0 0 0 0 -0.7200 0.8500 0.0000 C 0 0 0 0 0 0 -1.7000 0.8500 0.0000 C 0 0 0 0 0 0 -2.1900 1.7000 0.0000 C 0 0 0 0 0 0 -1.7000 2.5500 0.0000 C 0 0 0 0 0 0 -0.7200 2.5500 0.0000 C 0 0 0 0 0 0 -0.2300 1.7000 0.0000 C 0 0 0 0 0 0 -2.1900 3.4000 0.0000 O 0 0 0 0 0 0 -3.1700 3.4000 0.0000 C 0 0 0 0 0 0 1.4700 0.0000 0.0000 C 0 0 0 0 0 0 2.3200 -0.4900 0.0000 O 0 0 0 0 0 0 2.3200 -1.4700 0.0000 C 0 0 0 0 0 0 1.4700 -1.9600 0.0000 C 0 0 0 0 0 0 1.4700 -2.9400 0.0000 C 0 0 0 0 0 0 2.3200 -3.4400 0.0000 C 0 0 0 0 0 0 3.1700 -2.9400 0.0000 C 0 0 0 0 0 0 3.1700 -1.9600 0.0000 C 0 0 0 0 0 0 2.3200 -4.4200 0.0000 Cl 0 0 0 0 0 0 1.4700 0.9800 0.0000 C 0 0 0 0 0 0 2.3200 1.4700 0.0000 C 0 0 0 0 0 0 2.3200 2.4500 0.0000 C 0 0 0 0 0 0 1.4700 2.9400 0.0000 C 0 0 0 0 0 0 0.6200 2.4500 0.0000 C 0 0 0 0 0 0 0.6200 1.4700 0.0000 C 0 0 0 0 0 0 1.4700 3.9300 0.0000 O 0 0 0 0 0 0 2.3200 4.4200 0.0000 C 0 0 0 0 0 0 -1.9300 -1.9600 0.0000 N 0 0 0 0 0 0 -2.7800 -1.4700 0.0000 C 0 0 0 0 0 0 -2.7800 -0.4900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 34 1 0 2 3 1 0 2 32 2 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 1 0 15 24 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 27 30 1 0 28 29 2 0 30 31 1 0 32 33 1 0 33 34 2 0 M END > (3076) R661244 > (3076) C26H21ClN4O3 > (3076) 472.930603027344 > (3076) > (3076) 39 > (3076) D > (3076) 6 > (3076) MyriaScreenII > (3076) http://myriascreen.com/ > (3076) n12c(NC3=C(C1c1ccc(cc1)OC)C(Oc1c3cc(cc1)Cl)c1ccc(cc1)OC)ncn2 > (3076) 1-[2-chloro-7-(4-methoxyphenyl)(7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazo lo[1,5-a]pyrimidin-6-yl)]-4-methoxybenzene > (3076) 7 > (3076) 4 > (3076) 0 > (3076) -5.88023948669434 > (3076) 5.98124599456787 > (3076) 3 > (3076) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 37 0 0 0 0 0 0 0 0999 V2000 -1.2700 0.2500 0.0000 N 0 0 0 0 0 0 -1.2700 -0.7400 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2300 0.0000 N 0 0 0 0 0 0 0.4200 -0.7400 0.0000 C 0 0 0 0 0 0 0.4200 0.2500 0.0000 C 0 0 0 0 0 0 -0.4200 0.7400 0.0000 C 0 0 0 0 0 0 -0.9100 1.5800 0.0000 C 0 0 0 0 0 0 -1.9000 1.5800 0.0000 C 0 0 0 0 0 0 -2.3900 2.4300 0.0000 C 0 0 0 0 0 0 -1.9000 3.2800 0.0000 C 0 0 0 0 0 0 -0.9100 3.2800 0.0000 C 0 0 0 0 0 0 -0.4200 2.4300 0.0000 C 0 0 0 0 0 0 -2.3900 0.7400 0.0000 Cl 0 0 0 0 0 0 1.2700 0.7400 0.0000 C 0 0 0 0 0 0 2.1200 0.2500 0.0000 O 0 0 0 0 0 0 2.1200 -0.7400 0.0000 C 0 0 0 0 0 0 1.2700 -1.2300 0.0000 C 0 0 0 0 0 0 1.2700 -2.2100 0.0000 C 0 0 0 0 0 0 2.1200 -2.7000 0.0000 C 0 0 0 0 0 0 2.9700 -2.2100 0.0000 C 0 0 0 0 0 0 2.9700 -1.2300 0.0000 C 0 0 0 0 0 0 2.1200 -3.6800 0.0000 Cl 0 0 0 0 0 0 1.2700 1.7200 0.0000 C 0 0 0 0 0 0 2.1200 2.2100 0.0000 C 0 0 0 0 0 0 2.1200 3.1900 0.0000 C 0 0 0 0 0 0 1.2700 3.6800 0.0000 C 0 0 0 0 0 0 0.4200 3.1900 0.0000 C 0 0 0 0 0 0 0.4200 2.2100 0.0000 C 0 0 0 0 0 0 2.9700 1.7200 0.0000 Cl 0 0 0 0 0 0 -2.1200 -1.2300 0.0000 N 0 0 0 0 0 0 -2.9700 -0.7400 0.0000 C 0 0 0 0 0 0 -2.9700 0.2500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 32 1 0 2 3 1 0 2 30 2 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 13 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 14 23 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 23 24 2 0 23 28 1 0 24 25 1 0 24 29 1 0 25 26 2 0 26 27 1 0 27 28 2 0 30 31 1 0 31 32 2 0 M END > (3077) R661260 > (3077) C24H15Cl3N4O > (3077) 481.767547607422 > (3077) > (3077) 39 > (3077) E > (3077) 6 > (3077) MyriaScreenII > (3077) http://myriascreen.com/ > (3077) n12c(NC3=C(C1c1c(cccc1)Cl)C(Oc1c3cc(cc1)Cl)c1c(cccc1)Cl)ncn2 > (3077) 6,7-bis(2-chlorophenyl)-2-chloro-7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triaz olo[1,5-a]pyrimidine > (3077) 5 > (3077) 3 > (3077) 2 > (3077) -6.21720743179321 > (3077) 7.33882856369019 > (3077) 1 > (3077) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 36 0 0 0 0 0 0 0 0999 V2000 -1.2700 -0.7400 0.0000 N 0 0 0 0 0 0 -1.2700 -1.7200 0.0000 C 0 0 0 0 0 0 -0.4200 -2.2100 0.0000 N 0 0 0 0 0 0 0.4200 -1.7200 0.0000 C 0 0 0 0 0 0 0.4200 -0.7400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2500 0.0000 C 0 0 0 0 0 0 -0.9100 0.6000 0.0000 C 0 0 0 0 0 0 -1.8900 0.6000 0.0000 C 0 0 0 0 0 0 -2.3800 1.4500 0.0000 C 0 0 0 0 0 0 -1.8900 2.3000 0.0000 C 0 0 0 0 0 0 -0.9100 2.3000 0.0000 C 0 0 0 0 0 0 -0.4200 1.4500 0.0000 C 0 0 0 0 0 0 1.2700 -0.2500 0.0000 C 0 0 0 0 0 0 2.1200 -0.7400 0.0000 O 0 0 0 0 0 0 2.1200 -1.7200 0.0000 C 0 0 0 0 0 0 1.2700 -2.2100 0.0000 C 0 0 0 0 0 0 1.2700 -3.1900 0.0000 C 0 0 0 0 0 0 2.1200 -3.6800 0.0000 C 0 0 0 0 0 0 2.9700 -3.1900 0.0000 C 0 0 0 0 0 0 2.9700 -2.2100 0.0000 C 0 0 0 0 0 0 1.2700 0.7300 0.0000 C 0 0 0 0 0 0 2.1200 1.2300 0.0000 C 0 0 0 0 0 0 2.1200 2.2100 0.0000 C 0 0 0 0 0 0 1.2700 2.7000 0.0000 C 0 0 0 0 0 0 0.4200 2.2100 0.0000 C 0 0 0 0 0 0 0.4200 1.2300 0.0000 C 0 0 0 0 0 0 1.2700 3.6800 0.0000 Cl 0 0 0 0 0 0 2.9700 0.7400 0.0000 Cl 0 0 0 0 0 0 -2.1200 -2.2100 0.0000 N 0 0 0 0 0 0 -2.9700 -1.7200 0.0000 C 0 0 0 0 0 0 -2.9700 -0.7400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 31 1 0 2 3 1 0 2 29 2 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 13 21 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 21 26 1 0 22 23 1 0 22 28 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 29 30 1 0 30 31 2 0 M END > (3078) R661295 > (3078) C24H16Cl2N4O > (3078) 447.322814941406 > (3078) > (3078) 39 > (3078) F > (3078) 6 > (3078) MyriaScreenII > (3078) http://myriascreen.com/ > (3078) n12c(NC3=C(C1c1ccccc1)C(Oc1c3cccc1)c1c(cc(cc1)Cl)Cl)ncn2 > (3078) 6-(2,4-dichlorophenyl)-7-phenyl-7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazo lo[1,5-a]pyrimidine > (3078) 5 > (3078) 3 > (3078) 1 > (3078) -5.9424524307251 > (3078) 6.6937460899353 > (3078) 1 > (3078) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 34 0 0 0 0 0 0 0 0999 V2000 -1.2700 -0.2400 0.0000 N 0 0 0 0 0 0 -1.2700 -1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7100 0.0000 N 0 0 0 0 0 0 0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.9100 1.0900 0.0000 C 0 0 0 0 0 0 -1.8900 1.0900 0.0000 C 0 0 0 0 0 0 -2.3800 1.9400 0.0000 C 0 0 0 0 0 0 -1.8900 2.7900 0.0000 C 0 0 0 0 0 0 -0.9100 2.7900 0.0000 C 0 0 0 0 0 0 -0.4200 1.9400 0.0000 C 0 0 0 0 0 0 1.2700 0.2400 0.0000 C 0 0 0 0 0 0 2.1200 -0.2400 0.0000 O 0 0 0 0 0 0 2.1200 -1.2200 0.0000 C 0 0 0 0 0 0 1.2700 -1.7100 0.0000 C 0 0 0 0 0 0 1.2700 -2.6900 0.0000 C 0 0 0 0 0 0 2.1200 -3.1800 0.0000 C 0 0 0 0 0 0 2.9700 -2.6900 0.0000 C 0 0 0 0 0 0 2.9700 -1.7100 0.0000 C 0 0 0 0 0 0 1.2700 1.2200 0.0000 C 0 0 0 0 0 0 2.1200 1.7100 0.0000 C 0 0 0 0 0 0 2.1200 2.6900 0.0000 C 0 0 0 0 0 0 1.2700 3.1800 0.0000 C 0 0 0 0 0 0 0.4200 2.6900 0.0000 C 0 0 0 0 0 0 0.4200 1.7100 0.0000 C 0 0 0 0 0 0 -2.1200 -1.7100 0.0000 N 0 0 0 0 0 0 -2.9700 -1.2200 0.0000 C 0 0 0 0 0 0 -2.9700 -0.2400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 29 1 0 2 3 1 0 2 27 2 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 13 21 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 27 28 1 0 28 29 2 0 M END > (3079) R661538 > (3079) C24H18N4O > (3079) 378.433288574219 > (3079) > (3079) 39 > (3079) G > (3079) 6 > (3079) MyriaScreenII > (3079) http://myriascreen.com/ > (3079) n12c(NC3=C(C1c1ccccc1)C(Oc1c3cccc1)c1ccccc1)ncn2 > (3079) 6,7-diphenyl-7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazolo[1,5-a]pyrimidine > (3079) 5 > (3079) 4 > (3079) 0 > (3079) -5.47690296173096 > (3079) 5.6821174621582 > (3079) 1 > (3079) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 36 0 0 0 0 0 0 0 0999 V2000 -1.2700 -0.2400 0.0000 N 0 0 0 0 0 0 -1.2700 -1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7200 0.0000 N 0 0 0 0 0 0 0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.2500 0.0000 C 0 0 0 0 0 0 -0.9100 1.0900 0.0000 C 0 0 0 0 0 0 -1.8900 1.0900 0.0000 C 0 0 0 0 0 0 -2.3800 1.9400 0.0000 C 0 0 0 0 0 0 -1.8900 2.7900 0.0000 C 0 0 0 0 0 0 -0.9100 2.7900 0.0000 C 0 0 0 0 0 0 -0.4200 1.9400 0.0000 C 0 0 0 0 0 0 -2.3800 0.2400 0.0000 Cl 0 0 0 0 0 0 1.2700 0.2500 0.0000 C 0 0 0 0 0 0 2.1200 -0.2400 0.0000 O 0 0 0 0 0 0 2.1200 -1.2200 0.0000 C 0 0 0 0 0 0 1.2700 -1.7200 0.0000 C 0 0 0 0 0 0 1.2700 -2.6900 0.0000 C 0 0 0 0 0 0 2.1200 -3.1900 0.0000 C 0 0 0 0 0 0 2.9700 -2.6900 0.0000 C 0 0 0 0 0 0 2.9700 -1.7100 0.0000 C 0 0 0 0 0 0 1.2700 1.2200 0.0000 C 0 0 0 0 0 0 2.1200 1.7100 0.0000 C 0 0 0 0 0 0 2.1200 2.7000 0.0000 C 0 0 0 0 0 0 1.2700 3.1900 0.0000 C 0 0 0 0 0 0 0.4200 2.7000 0.0000 C 0 0 0 0 0 0 0.4200 1.7100 0.0000 C 0 0 0 0 0 0 2.9700 1.2200 0.0000 Cl 0 0 0 0 0 0 -2.1200 -1.7200 0.0000 N 0 0 0 0 0 0 -2.9700 -1.2200 0.0000 C 0 0 0 0 0 0 -2.9700 -0.2400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 31 1 0 2 3 1 0 2 29 2 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 13 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 14 22 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 2 0 22 27 1 0 23 24 1 0 23 28 1 0 24 25 2 0 25 26 1 0 26 27 2 0 29 30 1 0 30 31 2 0 M END > (3080) R661562 > (3080) C24H16Cl2N4O > (3080) 447.322814941406 > (3080) > (3080) 39 > (3080) H > (3080) 6 > (3080) MyriaScreenII > (3080) http://myriascreen.com/ > (3080) n12c(NC3=C(C1c1c(cccc1)Cl)C(Oc1c3cccc1)c1c(cccc1)Cl)ncn2 > (3080) 6,7-bis(2-chlorophenyl)-7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazolo[1,5-a ]pyrimidine > (3080) 5 > (3080) 3 > (3080) 2 > (3080) -6.00680637359619 > (3080) 6.91636180877686 > (3080) 1 > (3080) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.0700 0.7000 0.0000 C 0 0 0 0 0 0 -0.7800 1.6400 0.0000 N 0 0 0 0 0 0 0.2300 1.6400 0.0000 N 0 0 0 0 0 0 0.5500 0.6700 0.0000 C 0 0 0 0 0 0 -0.2700 0.0800 0.0000 C 0 0 0 0 0 0 1.5000 0.3700 0.0000 C 0 0 0 0 0 0 2.2300 1.0300 0.0000 C 0 0 0 0 0 0 3.1900 0.7400 0.0000 C 0 0 0 0 0 0 3.4300 -0.2300 0.0000 C 0 0 0 0 0 0 2.6800 -0.9000 0.0000 C 0 0 0 0 0 0 1.7300 -0.6000 0.0000 C 0 0 0 0 0 0 4.3800 -0.5100 0.0000 C 0 0 0 0 0 0 -2.0400 0.4400 0.0000 C 0 0 0 0 0 0 -2.7800 1.1200 0.0000 C 0 0 0 0 0 0 -3.7400 0.8300 0.0000 C 0 0 0 0 0 0 -3.9700 -0.1600 0.0000 C 0 0 0 0 0 0 -3.2300 -0.8300 0.0000 C 0 0 0 0 0 0 -2.2700 -0.5400 0.0000 C 0 0 0 0 0 0 -3.4400 -1.7900 0.0000 O 0 0 0 0 0 0 -4.3800 -2.0900 0.0000 C 0 0 0 0 0 0 -2.5800 2.0900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 21 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 M END > (3081) ST073937 > (3081) C17H16N2O2 > (3081) 280.326324462891 > (3081) > (3081) 39 > (3081) A > (3081) 7 > (3081) MyriaScreenII > (3081) http://myriascreen.com/ > (3081) c1(n[nH]c(c1)c1ccc(cc1)C)c1c(ccc(c1)OC)O > (3081) 4-methoxy-2-[5-(4-methylphenyl)pyrazol-3-yl]phenol > (3081) 4 > (3081) 4 > (3081) 3 > (3081) -4.45494747161865 > (3081) 4.61516046524048 > (3081) 2 > (3081) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.3200 -0.3000 0.0000 C 0 0 0 0 0 0 0.4100 -0.7000 0.0000 C 0 0 0 0 0 0 0.5100 -1.7000 0.0000 N 0 0 0 0 0 0 1.4900 -1.9100 0.0000 O 0 0 0 0 0 0 1.9900 -1.0400 0.0000 N 0 0 0 0 0 0 -0.4600 -0.2100 0.0000 N 0 0 0 0 0 0 -1.3300 -0.7000 0.0000 C 0 0 0 0 0 0 -1.3300 -1.7100 0.0000 O 0 0 0 0 0 0 -2.1900 -0.2100 0.0000 C 0 0 0 0 0 0 -3.0600 -0.7000 0.0000 C 0 0 0 0 0 0 -3.0600 -1.7000 0.0000 C 0 0 0 0 0 0 -3.9200 -2.2000 0.0000 C 0 0 0 0 0 0 -4.7900 -1.7000 0.0000 C 0 0 0 0 0 0 -4.7900 -0.7000 0.0000 C 0 0 0 0 0 0 -3.9200 -0.2100 0.0000 C 0 0 0 0 0 0 1.3200 0.7000 0.0000 N 0 0 0 0 0 0 2.1900 1.2000 0.0000 C 0 0 0 0 0 0 2.1900 2.2000 0.0000 O 0 0 0 0 0 0 3.0500 0.7000 0.0000 C 0 0 0 0 0 0 3.9200 1.2000 0.0000 C 0 0 0 0 0 0 4.7900 0.7000 0.0000 C 0 0 0 0 0 0 4.7900 -0.3000 0.0000 C 0 0 0 0 0 0 3.9200 -0.8000 0.0000 C 0 0 0 0 0 0 3.0500 -0.3000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 16 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (3082) ST073955 > (3082) C17H14N4O3 > (3082) 322.323333740234 > (3082) > (3082) 39 > (3082) B > (3082) 7 > (3082) MyriaScreenII > (3082) http://myriascreen.com/ > (3082) c1(c(non1)NC(=O)Cc1ccccc1)NC(=O)c1ccccc1 > (3082) 2-phenyl-N-[4-(phenylcarbonylamino)(1,2,5-oxadiazol-3-yl)]acetamide > (3082) 7 > (3082) 4 > (3082) 1 > (3082) -3.89603447914124 > (3082) 2.09443283081055 > (3082) 3 > (3082) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 14 0 0 0 0 0 0 0 0999 V2000 3.9200 0.9900 0.0000 S 0 0 0 0 0 0 4.7400 1.5400 0.0000 O 0 0 0 0 0 0 3.9700 -0.0200 0.0000 C 0 0 0 0 0 0 3.1200 -0.5500 0.0000 C 0 0 0 0 0 0 3.1700 -1.5400 0.0000 O 0 0 0 0 0 0 3.0300 1.4500 0.0000 C 0 0 0 0 0 0 2.1800 0.8900 0.0000 C 0 0 0 0 0 0 1.3100 1.3700 0.0000 C 0 0 0 0 0 0 0.4500 0.8400 0.0000 C 0 0 0 0 0 0 -0.4200 1.3300 0.0000 C 0 0 0 0 0 0 -1.2700 0.8200 0.0000 C 0 0 0 0 0 0 -2.1600 1.3000 0.0000 C 0 0 0 0 0 0 -3.0000 0.8000 0.0000 C 0 0 0 0 0 0 -3.8700 1.3000 0.0000 C 0 0 0 0 0 0 -4.7400 0.8000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 6 1 0 3 4 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (3083) ST073963 > (3083) C12H26O2S > (3083) 234.403244018555 > (3083) > (3083) 39 > (3083) C > (3083) 7 > (3083) MyriaScreenII > (3083) http://myriascreen.com/ > (3083) O=S(CCO)CCCCCCCCCC > (3083) 1-(decylsulfinyl)ethan-2-ol > (3083) 2 > (3083) 4 > (3083) 12 > (3083) -3.89801597595215 > (3083) 2.74382209777832 > (3083) 2 > (3083) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 1.4100 0.0000 C 0 0 0 0 0 0 0.0000 0.1200 0.0000 C 0 0 0 0 0 0 0.7500 -0.3100 0.0000 C 0 0 0 0 0 0 0.7500 -1.3000 0.0000 C 0 0 0 0 0 0 1.6000 -1.7900 0.0000 C 0 0 0 0 0 0 2.4400 -1.3000 0.0000 C 0 0 0 0 0 0 2.4400 -0.3100 0.0000 C 0 0 0 0 0 0 1.6000 0.1800 0.0000 C 0 0 0 0 0 0 3.4500 -1.8800 0.0000 Cl 0 0 0 0 0 0 -0.7500 -0.3100 0.0000 C 0 0 0 0 0 0 -0.7500 -1.3000 0.0000 C 0 0 0 0 0 0 -1.5900 -1.7900 0.0000 C 0 0 0 0 0 0 -2.4400 -1.3000 0.0000 C 0 0 0 0 0 0 -2.4400 -0.3100 0.0000 C 0 0 0 0 0 0 -1.5900 0.1800 0.0000 C 0 0 0 0 0 0 -3.4500 -1.8800 0.0000 Cl 0 0 0 0 0 0 0.8200 1.8800 0.0000 O 0 0 0 0 0 0 -0.8200 1.8800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 18 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (3084) ST074035 > (3084) C14H10Cl2O2 > (3084) 281.137603759766 > (3084) > (3084) 39 > (3084) D > (3084) 7 > (3084) MyriaScreenII > (3084) http://myriascreen.com/ > (3084) C(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(=O)O > (3084) 2,2-bis(4-chlorophenyl)acetic acid > (3084) 2 > (3084) 4 > (3084) 2 > (3084) -4.50753259658813 > (3084) 4.97055768966675 > (3084) 2 > (3084) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -3.9000 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 O 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 N 0 0 0 0 0 0 2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 1.5000 0.0000 C 0 0 0 0 0 0 4.7600 1.0000 0.0000 C 0 0 0 0 0 0 4.7600 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 N 0 0 0 0 0 0 0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 -4.7600 1.5000 0.0000 C 0 0 0 0 0 0 -4.7600 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 20 1 0 3 4 1 0 3 19 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 18 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (3085) ST074045 > (3085) C16H18N2O2 > (3085) 270.331207275391 > (3085) > (3085) 39 > (3085) E > (3085) 7 > (3085) MyriaScreenII > (3085) http://myriascreen.com/ > (3085) c1c(c(ccc1OCC(NCc1ncccc1)=O)C)C > (3085) 2-(3,4-dimethylphenoxy)-N-(2-pyridylmethyl)acetamide > (3085) 4 > (3085) 4 > (3085) 5 > (3085) -3.96115231513977 > (3085) 2.42624521255493 > (3085) 2 > (3085) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 -0.8200 1.1400 0.0000 C 0 0 0 0 0 0 -1.0300 2.1300 0.0000 C 0 0 0 0 0 0 -2.0200 2.2300 0.0000 C 0 0 0 0 0 0 -2.4200 1.3300 0.0000 C 0 0 0 0 0 0 -1.6600 0.6800 0.0000 N 0 0 0 0 0 0 -3.4200 1.2300 0.0000 C 0 0 0 0 0 0 -4.0200 2.0500 0.0000 C 0 0 0 0 0 0 -3.6300 2.9200 0.0000 C 0 0 0 0 0 0 -2.6400 3.0500 0.0000 C 0 0 0 0 0 0 -0.2700 2.7900 0.0000 C 0 0 0 0 0 0 0.6900 2.5000 0.0000 C 0 0 0 0 0 0 0.9000 1.5300 0.0000 N 0 0 0 0 0 0 1.8500 1.2600 0.0000 C 0 0 0 0 0 0 2.5600 1.9400 0.0000 C 0 0 0 0 0 0 2.4300 2.9300 0.0000 S 0 0 0 0 0 0 3.3300 3.3700 0.0000 C 0 0 0 0 0 0 4.0200 2.6500 0.0000 C 0 0 0 0 0 0 3.5500 1.7700 0.0000 C 0 0 0 0 0 0 2.0800 0.3000 0.0000 O 0 0 0 0 0 0 0.1600 0.8300 0.0000 C 0 0 0 0 0 0 0.3600 -0.1300 0.0000 C 0 0 0 0 0 0 -0.3800 -0.8100 0.0000 C 0 0 0 0 0 0 -0.2000 -1.7900 0.0000 C 0 0 0 0 0 0 0.7900 -2.1100 0.0000 C 0 0 0 0 0 0 1.5300 -1.4000 0.0000 C 0 0 0 0 0 0 1.3200 -0.4400 0.0000 C 0 0 0 0 0 0 1.0200 -3.0700 0.0000 O 0 0 0 0 0 0 1.9800 -3.3700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 13 19 2 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 17 18 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 27 28 1 0 M END > (3086) ST074318 > (3086) C23H20N2O2S > (3086) 388.490081787109 > (3086) > (3086) 39 > (3086) F > (3086) 7 > (3086) MyriaScreenII > (3086) http://myriascreen.com/ > (3086) c12c(c3ccccc3[nH]1)CCN(C2c1ccc(OC)cc1)C(c1sccc1)=O > (3086) 1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) 2-thienyl ketone > (3086) 4 > (3086) 3 > (3086) 1 > (3086) -5.69942140579224 > (3086) 6.06808805465698 > (3086) 2 > (3086) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -3.6700 -1.4500 0.0000 C 0 0 0 0 0 0 -3.9800 -0.5000 0.0000 C 0 0 0 0 0 0 -3.3100 0.2500 0.0000 C 0 0 0 0 0 0 -2.3300 0.0400 0.0000 C 0 0 0 0 0 0 -2.0200 -0.9100 0.0000 C 0 0 0 0 0 0 -1.0200 -0.9100 0.0000 S 0 0 0 0 0 0 -0.7200 0.0400 0.0000 C 0 0 0 0 0 0 -1.5200 0.6300 0.0000 C 0 0 0 0 0 0 -1.5200 1.6300 0.0000 N 0 0 0 0 0 0 0.1500 0.5400 0.0000 C 0 0 0 0 0 0 1.0200 0.0400 0.0000 N 0 0 0 0 0 0 1.8800 0.5400 0.0000 C 0 0 0 0 0 0 2.7500 0.0400 0.0000 C 0 0 0 0 0 0 2.7500 -0.9600 0.0000 C 0 0 0 0 0 0 3.6100 0.5400 0.0000 C 0 0 0 0 0 0 4.4800 0.0400 0.0000 C 0 0 0 0 0 0 3.6100 1.5400 0.0000 C 0 0 0 0 0 0 2.7500 2.0400 0.0000 C 0 0 0 0 0 0 1.8800 1.5400 0.0000 C 0 0 0 0 0 0 0.1500 1.5400 0.0000 O 0 0 0 0 0 0 -2.6900 -1.6600 0.0000 N 0 0 0 0 0 0 -3.8100 1.1100 0.0000 C 0 0 0 0 0 0 -4.4800 -2.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 21 2 0 1 23 1 0 2 3 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 21 1 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 10 20 2 0 11 12 1 0 12 13 1 0 12 19 2 0 13 14 1 0 13 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 M END > (3087) ST074322 > (3087) C18H19N3OS > (3087) 325.434478759766 > (3087) > (3087) 39 > (3087) G > (3087) 7 > (3087) MyriaScreenII > (3087) http://myriascreen.com/ > (3087) c1(cc(c2c(n1)sc(c2N)C(=O)Nc1c(c(ccc1)C)C)C)C > (3087) (3-amino-4,6-dimethylthiopheno[2,3-b]pyridin-2-yl)-N-(2,3-dimethylphenyl)carbo xamide > (3087) 4 > (3087) 4 > (3087) 1 > (3087) -4.81084871292114 > (3087) 4.7224555015564 > (3087) 1 > (3087) 3 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -1.2600 1.0400 0.0000 N 0 0 0 0 0 0 -2.2400 0.9400 0.0000 C 0 0 0 0 0 0 -2.8400 1.7000 0.0000 C 0 0 0 0 0 0 -2.5000 2.6200 0.0000 C 0 0 0 0 0 0 -1.4900 2.7800 0.0000 C 0 0 0 0 0 0 -0.8600 1.9700 0.0000 C 0 0 0 0 0 0 -2.1700 3.5600 0.0000 O 0 0 0 0 0 0 -3.1000 3.4200 0.0000 C 0 0 0 0 0 0 -4.0700 3.2800 0.0000 C 0 0 0 0 0 0 -4.4900 2.3500 0.0000 C 0 0 0 0 0 0 -3.8600 1.5700 0.0000 C 0 0 0 0 0 0 -2.6200 0.0100 0.0000 C 0 0 0 0 0 0 -1.9900 -0.7700 0.0000 C 0 0 0 0 0 0 -2.3400 -1.7100 0.0000 C 0 0 0 0 0 0 -3.3400 -1.8700 0.0000 C 0 0 0 0 0 0 -3.9700 -1.0700 0.0000 C 0 0 0 0 0 0 -3.6000 -0.1200 0.0000 C 0 0 0 0 0 0 -3.7100 -2.7900 0.0000 O 0 0 0 0 0 0 -3.1100 -3.5600 0.0000 C 0 0 0 0 0 0 -0.6500 0.2500 0.0000 C 0 0 0 0 0 0 0.3400 0.3800 0.0000 C 0 0 0 0 0 0 0.6200 1.2800 0.0000 N 0 0 0 0 0 0 1.5800 1.4800 0.0000 C 0 0 0 0 0 0 2.2500 0.7400 0.0000 C 0 0 0 0 0 0 3.2100 0.9700 0.0000 C 0 0 0 0 0 0 3.5100 1.9100 0.0000 C 0 0 0 0 0 0 2.8300 2.6500 0.0000 C 0 0 0 0 0 0 1.8500 2.4300 0.0000 C 0 0 0 0 0 0 4.4900 2.1200 0.0000 Cl 0 0 0 0 0 0 1.9800 -0.2200 0.0000 Cl 0 0 0 0 0 0 1.0600 -0.3900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 20 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 7 1 0 4 8 1 0 5 6 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 20 21 1 0 21 22 1 0 21 31 2 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 24 30 1 0 25 26 2 0 26 27 1 0 26 29 1 0 27 28 2 0 M END > (3088) ST074388 > (3088) C24H28Cl2N2O3 > (3088) 463.403411865234 > (3088) > (3088) 39 > (3088) H > (3088) 7 > (3088) MyriaScreenII > (3088) http://myriascreen.com/ > (3088) C(CN1C(C2CCCCC2(CC1)O)c1ccc(OC)cc1)(Nc1c(cc(cc1)Cl)Cl)=O > (3088) N-(2,4-dichlorophenyl)-2-[6-hydroxy-2-(4-methoxyphenyl)-3-azabicyclo[4.4.0]dec -3-yl]acetamide > (3088) 5 > (3088) 4 > (3088) 3 > (3088) -5.53354787826538 > (3088) 5.3877124786377 > (3088) 3 > (3088) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 0.0000 1.4100 0.0000 N 0 0 0 0 0 0 -0.8500 0.8900 0.0000 C 0 0 0 0 0 0 -0.8500 -0.0800 0.0000 C 0 0 0 0 0 0 -1.7200 -0.5900 0.0000 C 0 0 0 0 0 0 -1.7200 -1.5900 0.0000 C 0 0 0 0 0 0 -0.8500 -2.0700 0.0000 C 0 0 0 0 0 0 0.0000 -1.5900 0.0000 C 0 0 0 0 0 0 0.0000 -0.5900 0.0000 C 0 0 0 0 0 0 -0.8200 -3.0700 0.0000 O 0 0 0 0 0 0 0.0600 -3.5500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.0800 0.0000 O 0 0 0 0 0 0 -3.4800 -0.5900 0.0000 C 0 0 0 0 0 0 -1.7200 1.4100 0.0000 C 0 0 0 0 0 0 -1.7200 2.4000 0.0000 C 0 0 0 0 0 0 -0.8500 2.8900 0.0000 C 0 0 0 0 0 0 0.0000 2.4000 0.0000 C 0 0 0 0 0 0 -1.7100 3.5500 0.0000 O 0 0 0 0 0 0 -2.5700 2.8900 0.0000 C 0 0 0 0 0 0 -3.4100 2.4000 0.0000 C 0 0 0 0 0 0 -3.4100 1.4100 0.0000 C 0 0 0 0 0 0 -2.5700 0.8900 0.0000 C 0 0 0 0 0 0 0.9100 0.8900 0.0000 C 0 0 0 0 0 0 0.9100 -0.1100 0.0000 O 0 0 0 0 0 0 1.7500 1.4100 0.0000 C 0 0 0 0 0 0 1.7500 2.4000 0.0000 C 0 0 0 0 0 0 2.6000 2.8900 0.0000 C 0 0 0 0 0 0 3.4800 2.4300 0.0000 C 0 0 0 0 0 0 3.4800 1.4400 0.0000 C 0 0 0 0 0 0 2.6300 0.9200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 22 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 11 1 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 1 0 11 12 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 17 1 0 14 18 1 0 15 16 1 0 18 19 1 0 19 20 1 0 20 21 1 0 22 23 2 0 22 24 1 0 24 25 1 0 24 29 2 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 M END > (3089) ST074399 > (3089) C24H29NO4 > (3089) 395.498596191406 > (3089) > (3089) 39 > (3089) A > (3089) 8 > (3089) MyriaScreenII > (3089) http://myriascreen.com/ > (3089) N1(C(c2c(cc(cc2)OC)OC)C2CCCCC2(CC1)O)C(=O)c1ccccc1 > (3089) 2-(2,4-dimethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl phenyl ketone > (3089) 5 > (3089) 4 > (3089) 4 > (3089) -5.38238191604614 > (3089) 5.17389154434204 > (3089) 4 > (3089) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 1.5000 -0.2200 0.0000 N 0 0 0 0 0 0 1.3500 -1.1600 0.0000 C 0 0 0 0 0 0 2.1400 -1.8000 0.0000 C 0 0 0 0 0 0 2.0100 -2.7500 0.0000 C 0 0 0 0 0 0 1.1000 -3.1000 0.0000 O 0 0 0 0 0 0 0.9400 -4.0900 0.0000 C 0 0 0 0 0 0 2.8000 -3.3900 0.0000 C 0 0 0 0 0 0 3.7300 -3.0400 0.0000 C 0 0 0 0 0 0 3.8800 -2.0200 0.0000 C 0 0 0 0 0 0 3.0900 -1.4200 0.0000 C 0 0 0 0 0 0 0.4400 -1.4900 0.0000 O 0 0 0 0 0 0 0.7300 0.4600 0.0000 C 0 0 0 0 0 0 0.9200 1.4300 0.0000 C 0 0 0 0 0 0 1.9000 1.7800 0.0000 C 0 0 0 0 0 0 2.6800 1.1800 0.0000 C 0 0 0 0 0 0 2.5100 0.1500 0.0000 C 0 0 0 0 0 0 2.7900 2.1400 0.0000 O 0 0 0 0 0 0 2.0700 2.8100 0.0000 C 0 0 0 0 0 0 1.3000 3.4500 0.0000 C 0 0 0 0 0 0 0.3400 3.0700 0.0000 C 0 0 0 0 0 0 0.1700 2.1000 0.0000 C 0 0 0 0 0 0 -0.1700 0.0900 0.0000 C 0 0 0 0 0 0 -0.3500 -0.8400 0.0000 C 0 0 0 0 0 0 -1.2800 -1.2100 0.0000 C 0 0 0 0 0 0 -2.0700 -0.5700 0.0000 C 0 0 0 0 0 0 -3.0100 -0.8800 0.0000 N 0 0 0 0 0 0 -3.7700 -0.2800 0.0000 C 0 0 0 0 0 0 -3.6000 0.7000 0.0000 C 0 0 0 0 0 0 -3.1900 -1.8600 0.0000 C 0 0 0 0 0 0 -4.1200 -2.1800 0.0000 C 0 0 0 0 0 0 -1.9200 0.3900 0.0000 C 0 0 0 0 0 0 -0.9500 0.7400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 16 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 1 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 12 22 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 17 1 0 14 18 1 0 15 16 1 0 18 19 1 0 19 20 1 0 20 21 1 0 22 23 2 0 22 32 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 31 1 0 26 27 1 0 26 29 1 0 27 28 1 0 29 30 1 0 31 32 2 0 M END > (3090) ST074400 > (3090) C27H36N2O3 > (3090) 436.594512939453 > (3090) > (3090) 39 > (3090) B > (3090) 8 > (3090) MyriaScreenII > (3090) http://myriascreen.com/ > (3090) N1(C(c2c(OC)cccc2)=O)C(C2CCCCC2(CC1)O)c1ccc(cc1)N(CC)CC > (3090) 2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl 2-methoxyphen yl ketone > (3090) 5 > (3090) 3 > (3090) 5 > (3090) -6.19757175445557 > (3090) 6.91211795806885 > (3090) 3 > (3090) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.5500 0.4900 0.0000 C 0 0 0 0 0 0 0.2500 1.4500 0.0000 C 0 0 0 0 0 0 -0.7600 1.4500 0.0000 C 0 0 0 0 0 0 -1.0700 0.4900 0.0000 C 0 0 0 0 0 0 -0.2600 -0.0900 0.0000 O 0 0 0 0 0 0 -2.0300 0.1900 0.0000 C 0 0 0 0 0 0 -2.2200 -0.7900 0.0000 C 0 0 0 0 0 0 -3.1700 -1.1000 0.0000 C 0 0 0 0 0 0 -3.9200 -0.4300 0.0000 C 0 0 0 0 0 0 -3.7100 0.5400 0.0000 C 0 0 0 0 0 0 -2.7700 0.8600 0.0000 C 0 0 0 0 0 0 -4.8800 -0.7500 0.0000 O 0 0 0 0 0 0 -5.6200 -0.0800 0.0000 C 0 0 0 0 0 0 0.8300 2.2700 0.0000 C 0 0 0 0 0 0 1.8200 2.1600 0.0000 N 0 0 0 0 0 0 1.5000 0.1900 0.0000 N 0 0 0 0 0 0 1.7600 -0.7800 0.0000 C 0 0 0 0 0 0 2.7200 -1.0400 0.0000 C 0 0 0 0 0 0 2.9700 -2.0100 0.0000 C 0 0 0 0 0 0 3.9300 -2.2700 0.0000 C 0 0 0 0 0 0 4.6400 -1.5700 0.0000 C 0 0 0 0 0 0 4.3900 -0.6000 0.0000 C 0 0 0 0 0 0 3.4300 -0.3400 0.0000 C 0 0 0 0 0 0 5.6200 -1.8300 0.0000 Cl 0 0 0 0 0 0 1.0500 -1.4800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 14 15 3 0 16 17 1 0 17 18 1 0 17 25 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (3091) ST074420 > (3091) C19H13ClN2O3 > (3091) 352.776611328125 > (3091) > (3091) 39 > (3091) C > (3091) 8 > (3091) MyriaScreenII > (3091) http://myriascreen.com/ > (3091) c1(c(cc(o1)c1ccc(cc1)OC)C#N)NC(c1ccc(cc1)Cl)=O > (3091) (4-chlorophenyl)-N-[3-cyano-5-(4-methoxyphenyl)(2-furyl)]carboxamide > (3091) 5 > (3091) 4 > (3091) 0 > (3091) -4.75969934463501 > (3091) 4.32310152053833 > (3091) 3 > (3091) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.0300 0.5000 0.0000 C 0 0 0 0 0 0 0.7300 1.4600 0.0000 C 0 0 0 0 0 0 -0.2700 1.4600 0.0000 C 0 0 0 0 0 0 -0.5900 0.5000 0.0000 C 0 0 0 0 0 0 0.2300 -0.0800 0.0000 O 0 0 0 0 0 0 -1.5300 0.1900 0.0000 C 0 0 0 0 0 0 -1.7400 -0.7900 0.0000 C 0 0 0 0 0 0 -2.6800 -1.1000 0.0000 C 0 0 0 0 0 0 -3.4400 -0.4300 0.0000 C 0 0 0 0 0 0 -3.2300 0.5500 0.0000 C 0 0 0 0 0 0 -2.2800 0.8600 0.0000 C 0 0 0 0 0 0 -4.3800 -0.7400 0.0000 O 0 0 0 0 0 0 -5.1400 -0.0700 0.0000 C 0 0 0 0 0 0 1.3200 2.2700 0.0000 C 0 0 0 0 0 0 2.3100 2.1600 0.0000 N 0 0 0 0 0 0 1.9900 0.1900 0.0000 N 0 0 0 0 0 0 2.2500 -0.7700 0.0000 C 0 0 0 0 0 0 1.5300 -1.4800 0.0000 O 0 0 0 0 0 0 3.2100 -1.0400 0.0000 C 0 0 0 0 0 0 3.9100 -0.3300 0.0000 C 0 0 0 0 0 0 4.8800 -0.5900 0.0000 C 0 0 0 0 0 0 5.1400 -1.5600 0.0000 C 0 0 0 0 0 0 4.4200 -2.2700 0.0000 C 0 0 0 0 0 0 3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 14 15 3 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (3092) ST074421 > (3092) C19H14N2O3 > (3092) 318.331848144531 > (3092) > (3092) 39 > (3092) D > (3092) 8 > (3092) MyriaScreenII > (3092) http://myriascreen.com/ > (3092) c1(c(cc(o1)c1ccc(cc1)OC)C#N)NC(=O)c1ccccc1 > (3092) N-[3-cyano-5-(4-methoxyphenyl)(2-furyl)]benzamide > (3092) 5 > (3092) 4 > (3092) 0 > (3092) -4.55247688293457 > (3092) 3.90731739997864 > (3092) 3 > (3092) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.3200 1.3500 0.0000 C 0 0 0 0 0 0 -0.4900 1.9400 0.0000 S 0 0 0 0 0 0 -1.2800 1.3500 0.0000 C 0 0 0 0 0 0 -0.9800 0.3900 0.0000 N 0 0 0 0 0 0 0.0200 0.3900 0.0000 N 0 0 0 0 0 0 -2.2300 1.6500 0.0000 C 0 0 0 0 0 0 -2.9800 0.9800 0.0000 C 0 0 0 0 0 0 1.2800 1.6500 0.0000 N 0 0 0 0 0 0 2.0200 0.9800 0.0000 C 0 0 0 0 0 0 2.9800 1.2900 0.0000 O 0 0 0 0 0 0 1.8100 0.0200 0.0000 C 0 0 0 0 0 0 0.8600 -0.3000 0.0000 C 0 0 0 0 0 0 0.6400 -1.2700 0.0000 C 0 0 0 0 0 0 1.4000 -1.9400 0.0000 C 0 0 0 0 0 0 2.3500 -1.6300 0.0000 C 0 0 0 0 0 0 2.5500 -0.6500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 8 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (3093) ST074423 > (3093) C11H11N3OS > (3093) 233.293960571289 > (3093) > (3093) 39 > (3093) E > (3093) 8 > (3093) MyriaScreenII > (3093) http://myriascreen.com/ > (3093) c1(sc(CC)nn1)NC(=O)c1ccccc1 > (3093) N-(5-ethyl(1,3,4-thiadiazol-2-yl))benzamide > (3093) 4 > (3093) 4 > (3093) 1 > (3093) -3.57241106033325 > (3093) 2.0742609500885 > (3093) 1 > (3093) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.1800 0.0900 0.0000 C 0 0 0 0 0 0 0.8700 1.0500 0.0000 C 0 0 0 0 0 0 -0.1300 1.0500 0.0000 C 0 0 0 0 0 0 -0.4400 0.0900 0.0000 C 0 0 0 0 0 0 0.3700 -0.4900 0.0000 O 0 0 0 0 0 0 -1.3900 -0.2200 0.0000 C 0 0 0 0 0 0 -1.5900 -1.1800 0.0000 C 0 0 0 0 0 0 -2.5400 -1.5000 0.0000 C 0 0 0 0 0 0 -3.2900 -0.8400 0.0000 C 0 0 0 0 0 0 -3.0900 0.1500 0.0000 C 0 0 0 0 0 0 -2.1300 0.4500 0.0000 C 0 0 0 0 0 0 1.4600 1.8600 0.0000 C 0 0 0 0 0 0 2.4500 1.7600 0.0000 N 0 0 0 0 0 0 2.1300 -0.2200 0.0000 N 0 0 0 0 0 0 2.3400 -1.1900 0.0000 C 0 0 0 0 0 0 1.6000 -1.8600 0.0000 O 0 0 0 0 0 0 3.2900 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 3 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > (3094) ST074426 > (3094) C13H10N2O2 > (3094) 226.234680175781 > (3094) > (3094) 39 > (3094) F > (3094) 8 > (3094) MyriaScreenII > (3094) http://myriascreen.com/ > (3094) c1(c(cc(o1)c1ccccc1)C#N)NC(=O)C > (3094) N-(3-cyano-5-phenyl-2-furyl)acetamide > (3094) 4 > (3094) 4 > (3094) 0 > (3094) -3.55245232582092 > (3094) 2.07413649559021 > (3094) 2 > (3094) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.1200 -1.2100 0.0000 C 0 0 0 0 0 0 -0.1800 -0.2600 0.0000 C 0 0 0 0 0 0 -1.1900 -0.2400 0.0000 C 0 0 0 0 0 0 -1.4900 -1.1900 0.0000 C 0 0 0 0 0 0 -0.6900 -1.7800 0.0000 S 0 0 0 0 0 0 -2.0400 0.2600 0.0000 C 0 0 0 0 0 0 -2.0400 1.2600 0.0000 C 0 0 0 0 0 0 -2.9200 1.7600 0.0000 C 0 0 0 0 0 0 -3.7800 1.2600 0.0000 C 0 0 0 0 0 0 -3.7800 0.2600 0.0000 C 0 0 0 0 0 0 -2.9200 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6400 1.7800 0.0000 C 0 0 0 0 0 0 0.4200 0.5600 0.0000 C 0 0 0 0 0 0 1.4300 0.4500 0.0000 O 0 0 0 0 0 0 0.0300 1.4900 0.0000 O 0 0 0 0 0 0 -0.9700 1.6000 0.0000 C 0 0 0 0 0 0 -1.3700 2.5100 0.0000 C 0 0 0 0 0 0 1.0700 -1.5300 0.0000 N 0 0 0 0 0 0 1.2700 -2.5000 0.0000 C 0 0 0 0 0 0 2.2400 -2.8000 0.0000 C 0 0 0 0 0 0 2.4400 -3.7800 0.0000 C 0 0 0 0 0 0 3.4000 -4.0800 0.0000 N 0 0 0 0 0 0 4.1200 -3.4100 0.0000 C 0 0 0 0 0 0 3.9200 -2.4300 0.0000 C 0 0 0 0 0 0 2.9600 -2.1300 0.0000 C 0 0 0 0 0 0 0.5500 -3.1700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 19 20 1 0 19 26 2 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (3095) ST074447 > (3095) C20H18N2O3S > (3095) 366.440612792969 > (3095) > (3095) 39 > (3095) G > (3095) 8 > (3095) MyriaScreenII > (3095) http://myriascreen.com/ > (3095) c1(c(c(c2ccc(cc2)C)cs1)C(=O)OCC)NC(c1cnccc1)=O > (3095) ethyl 4-(4-methylphenyl)-2-(3-pyridylcarbonylamino)thiophene-3-carboxylate > (3095) 5 > (3095) 4 > (3095) 4 > (3095) -4.98335981369019 > (3095) 4.51296806335449 > (3095) 3 > (3095) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -0.2400 -1.1200 0.0000 C 0 0 0 0 0 0 -0.1400 -0.1200 0.0000 N 0 0 0 0 0 0 0.8400 0.0800 0.0000 C 0 0 0 0 0 0 1.2500 0.9900 0.0000 C 0 0 0 0 0 0 2.2400 1.0900 0.0000 C 0 0 0 0 0 0 2.8300 0.2900 0.0000 O 0 0 0 0 0 0 2.6500 2.0000 0.0000 O 0 0 0 0 0 0 1.3400 -0.7900 0.0000 C 0 0 0 0 0 0 0.6700 -1.5300 0.0000 S 0 0 0 0 0 0 -1.1000 -1.6200 0.0000 C 0 0 0 0 0 0 -1.9600 -1.1200 0.0000 C 0 0 0 0 0 0 -1.9500 -0.1200 0.0000 O 0 0 0 0 0 0 -1.0800 0.3800 0.0000 C 0 0 0 0 0 0 -2.8300 -1.6200 0.0000 C 0 0 0 0 0 0 -2.8300 -2.6200 0.0000 C 0 0 0 0 0 0 -1.9500 -3.1200 0.0000 C 0 0 0 0 0 0 -1.0800 -2.6200 0.0000 C 0 0 0 0 0 0 -0.8500 3.1200 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 9 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 1 0 5 6 2 0 5 7 1 0 8 9 1 0 10 11 2 0 10 17 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (3096) ST074468 > (3096) C12H12ClNO3S > (3096) 285.750915527344 > (3096) > (3096) 39 > (3096) H > (3096) 8 > (3096) MyriaScreenII > (3096) http://myriascreen.com/ > (3096) c1(nc(CC(=O)O)cs1)c1c(OC)cccc1.Cl > (3096) 2-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid, chloride > (3096) 4 > (3096) 4 > (3096) 5 > (3096) -3.94019246101379 > (3096) 2.95200347900391 > (3096) 3 > (3096) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 1.7300 0.2800 0.0000 C 0 0 0 0 0 0 1.0600 -0.4600 0.0000 S 0 0 0 0 0 0 0.1600 -0.0600 0.0000 C 0 0 0 0 0 0 0.2500 0.9400 0.0000 N 0 0 0 0 0 0 1.2300 1.1400 0.0000 C 0 0 0 0 0 0 1.6400 2.0600 0.0000 C 0 0 0 0 0 0 -0.7000 -0.5600 0.0000 C 0 0 0 0 0 0 -1.5700 -0.0600 0.0000 C 0 0 0 0 0 0 -2.4500 -0.5600 0.0000 C 0 0 0 0 0 0 -2.4500 -1.5600 0.0000 C 0 0 0 0 0 0 -1.5700 -2.0600 0.0000 C 0 0 0 0 0 0 -0.7000 -1.5600 0.0000 C 0 0 0 0 0 0 -3.3100 -2.0600 0.0000 C 0 0 0 0 0 0 2.7200 0.1800 0.0000 C 0 0 0 0 0 0 3.1300 -0.7400 0.0000 O 0 0 0 0 0 0 3.3100 0.9900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 14 1 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 16 1 0 M END > (3097) ST074469 > (3097) C12H11NO2S > (3097) 233.290878295898 > (3097) > (3097) 39 > (3097) A > (3097) 9 > (3097) MyriaScreenII > (3097) http://myriascreen.com/ > (3097) c1(sc(c2ccc(cc2)C)nc1C)C(=O)O > (3097) 4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid > (3097) 3 > (3097) 4 > (3097) 2 > (3097) -3.85640859603882 > (3097) 3.31587529182434 > (3097) 2 > (3097) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.2900 0.2800 0.0000 C 0 0 0 0 0 0 0.6200 -0.4600 0.0000 S 0 0 0 0 0 0 -0.2800 -0.0500 0.0000 C 0 0 0 0 0 0 -0.1900 0.9400 0.0000 N 0 0 0 0 0 0 0.8000 1.1500 0.0000 C 0 0 0 0 0 0 1.2000 2.0600 0.0000 C 0 0 0 0 0 0 -1.1500 -0.5500 0.0000 C 0 0 0 0 0 0 -2.0100 -0.0500 0.0000 C 0 0 0 0 0 0 -2.0000 0.9500 0.0000 O 0 0 0 0 0 0 -1.1300 1.4500 0.0000 C 0 0 0 0 0 0 -2.8800 -0.5500 0.0000 C 0 0 0 0 0 0 -2.8800 -1.5500 0.0000 C 0 0 0 0 0 0 -2.0000 -2.0600 0.0000 C 0 0 0 0 0 0 -1.1300 -1.5500 0.0000 C 0 0 0 0 0 0 2.2800 0.1700 0.0000 C 0 0 0 0 0 0 2.6900 -0.7300 0.0000 O 0 0 0 0 0 0 2.8800 0.9800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 15 1 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 2 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 2 0 15 17 1 0 M END > (3098) ST074470 > (3098) C12H11NO3S > (3098) 249.290283203125 > (3098) > (3098) 39 > (3098) B > (3098) 9 > (3098) MyriaScreenII > (3098) http://myriascreen.com/ > (3098) c1(sc(c2c(OC)cccc2)nc1C)C(=O)O > (3098) 2-(2-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid > (3098) 4 > (3098) 4 > (3098) 4 > (3098) -3.70091199874878 > (3098) 2.68939995765686 > (3098) 3 > (3098) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.0000 1.0100 0.0000 C 0 0 0 0 0 0 -0.8600 1.4900 0.0000 N 0 0 0 0 0 0 -0.8800 2.4900 0.0000 C 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.5100 0.0000 N 0 0 0 0 0 0 1.7300 3.0100 0.0000 C 0 0 0 0 0 0 2.5900 2.5100 0.0000 C 0 0 0 0 0 0 3.4600 3.0100 0.0000 C 0 0 0 0 0 0 -1.7400 2.9800 0.0000 O 0 0 0 0 0 0 0.0000 0.0100 0.0000 N 0 0 0 0 0 0 -0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8600 -1.5100 0.0000 C 0 0 0 0 0 0 -1.7300 -2.0100 0.0000 C 0 0 0 0 0 0 -2.5900 -1.5100 0.0000 C 0 0 0 0 0 0 -2.5900 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -2.0100 0.0000 C 0 0 0 0 0 0 -1.7300 -3.0100 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 11 1 0 2 3 1 0 3 4 1 0 3 10 2 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 14 19 1 0 15 16 2 0 15 18 1 0 16 17 1 0 M END > (3099) ST074496 > (3099) C14H16ClN3O > (3099) 277.753356933594 > (3099) > (3099) 39 > (3099) C > (3099) 9 > (3099) MyriaScreenII > (3099) http://myriascreen.com/ > (3099) c1([nH]c(=O)cc(n1)CCC)Nc1cc(Cl)c(cc1)C > (3099) 2-[(3-chloro-4-methylphenyl)amino]-6-propyl-3-hydropyrimidin-4-one > (3099) 4 > (3099) 4 > (3099) 2 > (3099) -4.25042295455933 > (3099) 3.84349465370178 > (3099) 1 > (3099) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.3800 2.9300 0.0000 C 0 0 0 0 0 0 -0.2100 3.7500 0.0000 N 0 0 0 0 0 0 -1.1600 3.4300 0.0000 C 0 0 0 0 0 0 -1.1500 2.4200 0.0000 C 0 0 0 0 0 0 -0.1900 2.1200 0.0000 N 0 0 0 0 0 0 0.3000 1.2500 0.0000 C 0 0 0 0 0 0 -0.1900 0.3900 0.0000 C 0 0 0 0 0 0 0.3100 -0.4700 0.0000 O 0 0 0 0 0 0 -0.1900 -1.3300 0.0000 C 0 0 0 0 0 0 0.3100 -2.1900 0.0000 C 0 0 0 0 0 0 -0.1900 -3.0500 0.0000 C 0 0 0 0 0 0 -1.1900 -3.0600 0.0000 C 0 0 0 0 0 0 -1.6900 -2.2000 0.0000 C 0 0 0 0 0 0 -1.1900 -1.3300 0.0000 C 0 0 0 0 0 0 -1.6900 -3.9300 0.0000 C 0 0 0 0 0 0 1.3100 -2.1900 0.0000 C 0 0 0 0 0 0 -2.0200 1.9200 0.0000 C 0 0 0 0 0 0 -2.8800 2.4200 0.0000 C 0 0 0 0 0 0 -2.8800 3.4200 0.0000 C 0 0 0 0 0 0 -2.0200 3.9300 0.0000 C 0 0 0 0 0 0 1.3800 2.9500 0.0000 C 0 0 0 0 0 0 1.8900 2.0800 0.0000 O 0 0 0 0 0 0 1.8800 3.8100 0.0000 C 0 0 0 0 0 0 2.8800 3.8100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 3 4 1 0 3 20 2 0 4 5 1 0 4 17 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 10 16 1 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 1 0 21 23 1 0 23 24 1 0 M END > (3100) ST074504 > (3100) C20H24N2O2 > (3100) 324.4228515625 > (3100) > (3100) 39 > (3100) D > (3100) 9 > (3100) MyriaScreenII > (3100) http://myriascreen.com/ > (3100) c1(nc2ccccc2n1CCOc1c(cc(cc1)C)C)C(O)CC > (3100) 1-{1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl}propan-1-ol > (3100) 4 > (3100) 4 > (3100) 7 > (3100) -5.33249807357788 > (3100) 5.83047008514404 > (3100) 2 > (3100) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.7300 1.3000 0.0000 N 0 0 0 0 0 0 -1.8100 0.9500 0.0000 C 0 0 0 0 0 0 -1.9500 -0.0400 0.0000 C 0 0 0 0 0 0 -2.8700 -0.2500 0.0000 N 0 0 0 0 0 0 -3.4300 0.6000 0.0000 C 0 0 0 0 0 0 -3.3000 -1.1700 0.0000 C 0 0 0 0 0 0 -2.7300 -2.0200 0.0000 C 0 0 0 0 0 0 -3.1500 -2.9300 0.0000 O 0 0 0 0 0 0 -1.7400 -1.8800 0.0000 N 0 0 0 0 0 0 -0.9600 1.4400 0.0000 C 0 0 0 0 0 0 -0.0400 0.9500 0.0000 C 0 0 0 0 0 0 0.8100 1.4400 0.0000 C 0 0 0 0 0 0 0.8100 2.4400 0.0000 C 0 0 0 0 0 0 1.6500 2.9300 0.0000 N 0 0 0 0 0 0 2.5100 2.4400 0.0000 C 0 0 0 0 0 0 2.5100 1.4400 0.0000 O 0 0 0 0 0 0 3.4300 2.9300 0.0000 C 0 0 0 0 0 0 -0.0400 2.9300 0.0000 C 0 0 0 0 0 0 -0.9600 2.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 2 0 10 19 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 2 0 15 17 1 0 18 19 2 0 M END > (3101) ST074619 > (3101) C13H14N4O2 > (3101) 258.279907226563 > (3101) > (3101) 39 > (3101) E > (3101) 9 > (3101) MyriaScreenII > (3101) http://myriascreen.com/ > (3101) n1c(cn(c1)CC(=O)N)c1ccc(NC(=O)C)cc1 > (3101) N-{4-[1-(carbamoylmethyl)imidazol-4-yl]phenyl}acetamide > (3101) 6 > (3101) 4 > (3101) 2 > (3101) -2.97971034049988 > (3101) 0.132098793983459 > (3101) 2 > (3101) 3 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 1.7600 0.1100 0.0000 N 0 0 0 0 0 0 1.2700 0.9300 0.0000 C 0 0 0 0 0 0 -0.1700 0.0600 0.0000 C 0 0 0 0 0 0 0.2900 -0.7400 0.0000 C 0 0 0 0 0 0 1.3000 -0.7400 0.0000 C 0 0 0 0 0 0 1.7600 -1.5700 0.0000 O 0 0 0 0 0 0 -0.2000 -1.6000 0.0000 C 0 0 0 0 0 0 -1.1300 -1.6000 0.0000 C 0 0 0 0 0 0 -1.5700 -0.7700 0.0000 C 0 0 0 0 0 0 -2.5800 -0.7700 0.0000 S 0 0 0 0 0 0 -3.5800 -0.7700 0.0000 C 0 0 0 0 0 0 -4.0600 0.0700 0.0000 C 0 0 0 0 0 0 -5.0500 0.0700 0.0000 C 0 0 0 0 0 0 -5.5800 -0.7900 0.0000 C 0 0 0 0 0 0 -6.5200 -0.7900 0.0000 C 0 0 0 0 0 0 -7.0700 -1.7100 0.0000 O 0 0 0 0 0 0 -7.0100 0.0400 0.0000 O 0 0 0 0 0 0 -5.0200 -1.6200 0.0000 C 0 0 0 0 0 0 -4.0400 -1.6200 0.0000 C 0 0 0 0 0 0 -2.5800 0.2200 0.0000 O 0 0 0 0 0 0 -2.5800 -1.7700 0.0000 O 0 0 0 0 0 0 -1.1300 0.0600 0.0000 C 0 0 0 0 0 0 1.7400 1.7700 0.0000 O 0 0 0 0 0 0 2.7000 0.1100 0.0000 C 0 0 0 0 0 0 3.1900 0.9800 0.0000 C 0 0 0 0 0 0 4.1800 0.9800 0.0000 C 0 0 0 0 0 0 4.6800 0.1100 0.0000 C 0 0 0 0 0 0 5.7100 0.1100 0.0000 O 0 0 0 0 0 0 6.1900 -0.7700 0.0000 C 0 0 0 0 0 0 7.0700 -0.2500 0.0000 F 0 0 0 0 0 0 6.6900 -1.6200 0.0000 F 0 0 0 0 0 0 5.3400 -1.2500 0.0000 F 0 0 0 0 0 0 4.1500 -0.7400 0.0000 C 0 0 0 0 0 0 3.1600 -0.7400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 24 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 2 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 22 1 0 10 11 1 0 10 20 2 0 10 21 2 0 11 12 2 0 11 19 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 18 1 0 15 16 2 0 15 17 1 0 18 19 2 0 24 25 1 0 24 34 2 0 25 26 2 0 26 27 1 0 27 28 1 0 27 33 2 0 28 29 1 0 29 30 1 0 29 31 1 0 29 32 1 0 33 34 1 0 M END > (3102) ST074643 > (3102) C22H12F3NO7S > (3102) 491.401031494141 > (3102) > (3102) 39 > (3102) F > (3102) 9 > (3102) MyriaScreenII > (3102) http://myriascreen.com/ > (3102) N1(C(c2cc(S(c3ccc(C(=O)O)cc3)(=O)=O)ccc2C1=O)=O)c1ccc(OC(F)(F)F)cc1 > (3102) 4-({1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]benzo[c]azolidin-5-yl}sulfonyl)ben zoic acid > (3102) 8 > (3102) 4 > (3102) 2 > (3102) -4.20501613616943 > (3102) 1.29691076278687 > (3102) 7 > (3102) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -1.7600 -0.0100 0.0000 C 0 0 0 0 0 0 -1.2500 0.8600 0.0000 C 0 0 0 0 0 0 -0.2500 0.8600 0.0000 C 0 0 0 0 0 0 0.2600 0.0000 0.0000 N 0 0 0 0 0 0 -0.2400 -0.8800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.8800 0.0000 C 0 0 0 0 0 0 -1.7400 -1.7400 0.0000 C 0 0 0 0 0 0 -1.2400 -2.6100 0.0000 C 0 0 0 0 0 0 -0.2400 -2.6000 0.0000 C 0 0 0 0 0 0 0.2600 -1.7400 0.0000 C 0 0 0 0 0 0 1.2600 0.0000 0.0000 C 0 0 0 0 0 0 1.7500 -0.8700 0.0000 C 0 0 0 0 0 0 2.7600 -0.8700 0.0000 N 0 0 0 0 0 0 3.2500 0.0000 0.0000 C 0 0 0 0 0 0 2.7500 0.8700 0.0000 C 0 0 0 0 0 0 3.2500 1.7400 0.0000 C 0 0 0 0 0 0 4.2500 1.7400 0.0000 C 0 0 0 0 0 0 4.7500 0.8700 0.0000 C 0 0 0 0 0 0 4.2500 0.0100 0.0000 C 0 0 0 0 0 0 4.7500 2.6000 0.0000 F 0 0 0 0 0 0 2.7500 2.6100 0.0000 Cl 0 0 0 0 0 0 1.2600 -1.7400 0.0000 O 0 0 0 0 0 0 0.2600 1.7300 0.0000 O 0 0 0 0 0 0 -2.7600 -0.0100 0.0000 C 0 0 0 0 0 0 -3.2500 0.8500 0.0000 N 0 0 0 0 0 0 -2.7600 1.7200 0.0000 C 0 0 0 0 0 0 -3.2500 2.5800 0.0000 C 0 0 0 0 0 0 -4.2500 2.5800 0.0000 C 0 0 0 0 0 0 -4.7500 1.7200 0.0000 C 0 0 0 0 0 0 -4.2500 0.8400 0.0000 C 0 0 0 0 0 0 -3.2500 -0.8800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 3 4 1 0 3 23 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 22 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 20 1 0 18 19 2 0 24 25 1 0 24 31 2 0 25 26 1 0 25 30 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (3103) ST074743 > (3103) C23H21ClFN3O3 > (3103) 441.889251708984 > (3103) > (3103) 39 > (3103) G > (3103) 9 > (3103) MyriaScreenII > (3103) http://myriascreen.com/ > (3103) c1(cc(=O)n(c2c1cccc2)CC(Nc1cc(Cl)c(cc1)F)=O)C(N1CCCCC1)=O > (3103) N-(3-chloro-4-fluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetam ide > (3103) 6 > (3103) 4 > (3103) 3 > (3103) -5.2394380569458 > (3103) 4.47501564025879 > (3103) 3 > (3103) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -1.7600 -0.0100 0.0000 C 0 0 0 0 0 0 -1.2500 0.8600 0.0000 C 0 0 0 0 0 0 -0.2500 0.8600 0.0000 C 0 0 0 0 0 0 0.2600 0.0000 0.0000 N 0 0 0 0 0 0 -0.2400 -0.8800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.8800 0.0000 C 0 0 0 0 0 0 -1.7400 -1.7400 0.0000 C 0 0 0 0 0 0 -1.2400 -2.6100 0.0000 C 0 0 0 0 0 0 -0.2400 -2.6000 0.0000 C 0 0 0 0 0 0 0.2600 -1.7400 0.0000 C 0 0 0 0 0 0 1.2600 0.0000 0.0000 C 0 0 0 0 0 0 1.7500 -0.8700 0.0000 C 0 0 0 0 0 0 2.7600 -0.8700 0.0000 N 0 0 0 0 0 0 3.2500 0.0000 0.0000 C 0 0 0 0 0 0 2.7600 0.8600 0.0000 C 0 0 0 0 0 0 3.2600 1.7400 0.0000 C 0 0 0 0 0 0 2.7500 2.6100 0.0000 Cl 0 0 0 0 0 0 4.2500 1.7400 0.0000 C 0 0 0 0 0 0 4.7500 0.8700 0.0000 C 0 0 0 0 0 0 4.2500 0.0100 0.0000 C 0 0 0 0 0 0 1.2700 -1.7400 0.0000 O 0 0 0 0 0 0 0.2600 1.7300 0.0000 O 0 0 0 0 0 0 -2.7500 -0.0100 0.0000 C 0 0 0 0 0 0 -3.2500 0.8500 0.0000 N 0 0 0 0 0 0 -4.2500 0.8400 0.0000 C 0 0 0 0 0 0 -4.7500 1.7100 0.0000 C 0 0 0 0 0 0 -2.7600 1.7200 0.0000 C 0 0 0 0 0 0 -3.2500 2.5800 0.0000 C 0 0 0 0 0 0 -3.2500 -0.8800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 3 4 1 0 3 22 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 21 2 0 13 14 1 0 14 15 1 0 14 20 2 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 23 24 1 0 23 29 2 0 24 25 1 0 24 27 1 0 25 26 1 0 27 28 1 0 M END > (3104) ST074745 > (3104) C22H22ClN3O3 > (3104) 411.887786865234 > (3104) > (3104) 39 > (3104) H > (3104) 9 > (3104) MyriaScreenII > (3104) http://myriascreen.com/ > (3104) c1(cc(=O)n(c2c1cccc2)CC(Nc1cc(Cl)ccc1)=O)C(N(CC)CC)=O > (3104) 2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-chlorophenyl)acetamide > (3104) 6 > (3104) 4 > (3104) 5 > (3104) -5.13289594650269 > (3104) 4.30592346191406 > (3104) 3 > (3104) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -1.7600 0.0000 0.0000 C 0 0 0 0 0 0 -1.2600 0.8700 0.0000 C 0 0 0 0 0 0 -0.2600 0.8700 0.0000 C 0 0 0 0 0 0 0.2500 0.0000 0.0000 N 0 0 0 0 0 0 -0.2500 -0.8700 0.0000 C 0 0 0 0 0 0 -1.2600 -0.8700 0.0000 C 0 0 0 0 0 0 -1.7500 -1.7300 0.0000 C 0 0 0 0 0 0 -1.2500 -2.5900 0.0000 C 0 0 0 0 0 0 -0.2500 -2.5900 0.0000 C 0 0 0 0 0 0 0.2500 -1.7300 0.0000 C 0 0 0 0 0 0 1.2500 0.0000 0.0000 C 0 0 0 0 0 0 1.7500 -0.8600 0.0000 C 0 0 0 0 0 0 2.7500 -0.8700 0.0000 N 0 0 0 0 0 0 3.2500 0.0000 0.0000 C 0 0 0 0 0 0 4.2500 0.0000 0.0000 C 0 0 0 0 0 0 4.7500 0.8600 0.0000 C 0 0 0 0 0 0 4.2500 1.7300 0.0000 C 0 0 0 0 0 0 4.7600 2.5900 0.0000 F 0 0 0 0 0 0 3.2500 1.7400 0.0000 C 0 0 0 0 0 0 2.7400 0.8700 0.0000 C 0 0 0 0 0 0 1.2500 -1.7300 0.0000 O 0 0 0 0 0 0 0.2500 1.7400 0.0000 O 0 0 0 0 0 0 -2.7600 0.0000 0.0000 C 0 0 0 0 0 0 -3.2700 0.8600 0.0000 N 0 0 0 0 0 0 -4.2600 0.8500 0.0000 C 0 0 0 0 0 0 -4.7600 1.7200 0.0000 C 0 0 0 0 0 0 -4.2600 2.5900 0.0000 C 0 0 0 0 0 0 -3.2700 2.5800 0.0000 C 0 0 0 0 0 0 -2.7600 1.7300 0.0000 C 0 0 0 0 0 0 -3.2600 -0.8700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 3 4 1 0 3 22 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 21 2 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 23 24 1 0 23 30 2 0 24 25 1 0 24 29 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > (3105) ST074746 > (3105) C23H22FN3O3 > (3105) 407.444488525391 > (3105) > (3105) 39 > (3105) A > (3105) 10 > (3105) MyriaScreenII > (3105) http://myriascreen.com/ > (3105) c1(cc(=O)n(c2c1cccc2)CC(Nc1ccc(cc1)F)=O)C(N1CCCCC1)=O > (3105) N-(4-fluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide > (3105) 6 > (3105) 4 > (3105) 3 > (3105) -5.03472423553467 > (3105) 4.05529308319092 > (3105) 3 > (3105) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -1.7600 -0.0100 0.0000 C 0 0 0 0 0 0 -1.2600 0.8700 0.0000 C 0 0 0 0 0 0 -0.2500 0.8700 0.0000 C 0 0 0 0 0 0 0.2500 0.0000 0.0000 N 0 0 0 0 0 0 -0.2500 -0.8800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.8800 0.0000 C 0 0 0 0 0 0 -1.7500 -1.7400 0.0000 C 0 0 0 0 0 0 -1.2400 -2.6000 0.0000 C 0 0 0 0 0 0 -0.2500 -2.6000 0.0000 C 0 0 0 0 0 0 0.2500 -1.7300 0.0000 C 0 0 0 0 0 0 1.2500 0.0000 0.0000 C 0 0 0 0 0 0 1.7500 -0.8700 0.0000 C 0 0 0 0 0 0 2.7700 -0.8800 0.0000 N 0 0 0 0 0 0 3.2600 0.0000 0.0000 C 0 0 0 0 0 0 2.7600 0.8600 0.0000 C 0 0 0 0 0 0 3.2600 1.7300 0.0000 C 0 0 0 0 0 0 4.2500 1.7300 0.0000 C 0 0 0 0 0 0 4.7400 0.8700 0.0000 C 0 0 0 0 0 0 4.2400 0.0000 0.0000 C 0 0 0 0 0 0 4.7400 -0.8700 0.0000 C 0 0 0 0 0 0 4.7500 2.6000 0.0000 C 0 0 0 0 0 0 1.7500 0.8600 0.0000 C 0 0 0 0 0 0 1.2500 -1.7400 0.0000 O 0 0 0 0 0 0 0.2500 1.7300 0.0000 O 0 0 0 0 0 0 -2.7600 -0.0100 0.0000 C 0 0 0 0 0 0 -3.2600 -0.8700 0.0000 N 0 0 0 0 0 0 -2.7600 -1.7400 0.0000 C 0 0 0 0 0 0 -3.2600 -2.6000 0.0000 C 0 0 0 0 0 0 -4.2600 -2.6000 0.0000 C 0 0 0 0 0 0 -4.7500 -1.7300 0.0000 C 0 0 0 0 0 0 -4.2600 -0.8700 0.0000 C 0 0 0 0 0 0 -3.2600 0.8600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 3 4 1 0 3 24 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 23 2 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 15 22 1 0 16 17 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 1 0 25 26 1 0 25 32 2 0 26 27 1 0 26 31 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 M END > (3106) ST074760 > (3106) C26H29N3O3 > (3106) 431.53466796875 > (3106) > (3106) 39 > (3106) B > (3106) 10 > (3106) MyriaScreenII > (3106) http://myriascreen.com/ > (3106) c1(cc(=O)n(c2c1cccc2)CC(Nc1c(cc(cc1C)C)C)=O)C(N1CCCCC1)=O > (3106) 2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]-N-(2,4,6-trimethylphenyl)acetamid e > (3106) 6 > (3106) 4 > (3106) 3 > (3106) -5.63393592834473 > (3106) 5.26880025863647 > (3106) 3 > (3106) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -2.2600 0.4400 0.0000 C 0 0 0 0 0 0 -3.2600 0.4400 0.0000 C 0 0 0 0 0 0 -3.7700 1.3000 0.0000 N 0 0 0 0 0 0 -4.7500 1.2900 0.0000 C 0 0 0 0 0 0 -5.2600 2.1600 0.0000 C 0 0 0 0 0 0 -4.7500 3.0300 0.0000 C 0 0 0 0 0 0 -3.7600 3.0200 0.0000 C 0 0 0 0 0 0 -3.2600 2.1600 0.0000 C 0 0 0 0 0 0 -5.2600 3.8900 0.0000 C 0 0 0 0 0 0 -3.7600 -0.4300 0.0000 O 0 0 0 0 0 0 -1.7600 1.3100 0.0000 C 0 0 0 0 0 0 -0.7500 1.3100 0.0000 C 0 0 0 0 0 0 -0.2500 0.4400 0.0000 N 0 0 0 0 0 0 -0.7500 -0.4300 0.0000 C 0 0 0 0 0 0 -1.7600 -0.4300 0.0000 C 0 0 0 0 0 0 -2.2500 -1.3000 0.0000 C 0 0 0 0 0 0 -1.7500 -2.1600 0.0000 C 0 0 0 0 0 0 -0.7500 -2.1500 0.0000 C 0 0 0 0 0 0 -0.2500 -1.2900 0.0000 C 0 0 0 0 0 0 0.7500 0.4400 0.0000 C 0 0 0 0 0 0 1.2500 -0.4300 0.0000 C 0 0 0 0 0 0 2.2500 -0.4300 0.0000 N 0 0 0 0 0 0 2.7500 -1.2900 0.0000 C 0 0 0 0 0 0 3.7400 -1.3000 0.0000 C 0 0 0 0 0 0 4.2500 -2.1600 0.0000 C 0 0 0 0 0 0 3.7400 -3.0200 0.0000 C 0 0 0 0 0 0 2.7500 -3.0200 0.0000 C 0 0 0 0 0 0 2.2500 -2.1600 0.0000 C 0 0 0 0 0 0 4.2500 -3.8900 0.0000 F 0 0 0 0 0 0 5.2600 -2.1700 0.0000 Cl 0 0 0 0 0 0 0.7600 -1.2900 0.0000 O 0 0 0 0 0 0 -0.2500 2.1800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 15 1 0 2 3 1 0 2 10 2 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 9 1 0 7 8 1 0 11 12 1 0 12 13 1 0 12 32 2 0 13 14 1 0 13 20 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 1 0 21 22 1 0 21 31 2 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 25 30 1 0 26 27 1 0 26 29 1 0 27 28 2 0 M END > (3107) ST074789 > (3107) C24H23ClFN3O3 > (3107) 455.916137695313 > (3107) > (3107) 39 > (3107) C > (3107) 10 > (3107) MyriaScreenII > (3107) http://myriascreen.com/ > (3107) c1(C(N2CCC(CC2)C)=O)cc(=O)n(c2c1cccc2)CC(Nc1cc(Cl)c(cc1)F)=O > (3107) N-(3-chloro-4-fluorophenyl)-2-{4-[(4-methylpiperidyl)carbonyl]-2-oxohydroquino lyl}acetamide > (3107) 6 > (3107) 4 > (3107) 3 > (3107) -5.47040224075317 > (3107) 4.97205591201782 > (3107) 3 > (3107) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.9800 0.4200 0.0000 C 0 0 0 0 0 0 -2.4800 -0.4200 0.0000 C 0 0 0 0 0 0 -1.9800 -1.3200 0.0000 C 0 0 0 0 0 0 -0.9700 -1.3200 0.0000 C 0 0 0 0 0 0 -0.5000 -0.4200 0.0000 C 0 0 0 0 0 0 -1.0000 0.4200 0.0000 C 0 0 0 0 0 0 0.5100 -0.4200 0.0000 C 0 0 0 0 0 0 1.0000 0.4200 0.0000 N 0 0 0 0 0 0 2.0100 0.4200 0.0000 C 0 0 0 0 0 0 2.5000 1.3100 0.0000 C 0 0 0 0 0 0 3.4800 1.3100 0.0000 C 0 0 0 0 0 0 3.9800 0.4200 0.0000 C 0 0 0 0 0 0 3.5100 -0.4500 0.0000 C 0 0 0 0 0 0 2.5000 -0.4500 0.0000 C 0 0 0 0 0 0 2.0300 2.1600 0.0000 Cl 0 0 0 0 0 0 1.0200 -1.3200 0.0000 O 0 0 0 0 0 0 -0.4600 -2.1600 0.0000 O 0 0 0 0 0 0 -3.4800 -0.4200 0.0000 C 0 0 0 0 0 0 -3.9800 0.4200 0.0000 C 0 0 0 0 0 0 -3.4800 1.3100 0.0000 C 0 0 0 0 0 0 -2.5000 1.3100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (3108) ST074958 > (3108) C17H12ClNO2 > (3108) 297.740509033203 > (3108) > (3108) 39 > (3108) D > (3108) 10 > (3108) MyriaScreenII > (3108) http://myriascreen.com/ > (3108) c12c(cc(O)c(c1)C(Nc1c(cccc1)Cl)=O)cccc2 > (3108) N-(2-chlorophenyl)(3-hydroxy(2-naphthyl))carboxamide > (3108) 3 > (3108) 4 > (3108) 2 > (3108) -4.51755380630493 > (3108) 4.48760175704956 > (3108) 2 > (3108) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.3200 -0.7400 0.0000 C 0 0 0 0 0 0 -0.6500 0.0200 0.0000 C 0 0 0 0 0 0 0.3200 -0.1700 0.0000 N 0 0 0 0 0 0 0.9900 0.5800 0.0000 C 0 0 0 0 0 0 1.9600 0.3700 0.0000 C 0 0 0 0 0 0 2.6200 1.1100 0.0000 C 0 0 0 0 0 0 2.3200 2.0500 0.0000 C 0 0 0 0 0 0 1.3500 2.2700 0.0000 C 0 0 0 0 0 0 0.6800 1.5300 0.0000 C 0 0 0 0 0 0 -0.9900 0.9700 0.0000 O 0 0 0 0 0 0 -0.9900 -1.7000 0.0000 C 0 0 0 0 0 0 -1.7900 -2.2700 0.0000 N 0 0 0 0 0 0 -2.6200 -1.7000 0.0000 C 0 0 0 0 0 0 -2.3200 -0.7400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 14 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 11 12 1 0 12 13 1 0 13 14 2 0 M END > (3109) ST074965 > (3109) C10H9N3O > (3109) 187.201080322266 > (3109) > (3109) 39 > (3109) E > (3109) 10 > (3109) MyriaScreenII > (3109) http://myriascreen.com/ > (3109) c1(C(Nc2ccccc2)=O)c[nH]cn1 > (3109) imidazol-4-yl-N-benzamide > (3109) 4 > (3109) 4 > (3109) 1 > (3109) -2.99756622314453 > (3109) 1.15999484062195 > (3109) 1 > (3109) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -1.3400 -0.3000 0.0000 C 0 0 0 0 0 0 -2.1800 -0.8000 0.0000 C 0 0 0 0 0 0 -2.1800 -1.7900 0.0000 C 0 0 0 0 0 0 -1.3400 -2.2800 0.0000 N 0 0 0 0 0 0 -0.4800 -1.7900 0.0000 C 0 0 0 0 0 0 -0.4800 -0.8000 0.0000 C 0 0 0 0 0 0 0.4100 -0.2900 0.0000 C 0 0 0 0 0 0 1.2400 -0.7800 0.0000 N 0 0 0 0 0 0 2.1200 -0.2800 0.0000 C 0 0 0 0 0 0 3.0000 -0.7800 0.0000 C 0 0 0 0 0 0 3.8700 -0.2700 0.0000 C 0 0 0 0 0 0 3.8600 0.7400 0.0000 C 0 0 0 0 0 0 2.9800 1.2400 0.0000 C 0 0 0 0 0 0 2.1100 0.7300 0.0000 C 0 0 0 0 0 0 3.0000 -1.8000 0.0000 C 0 0 0 0 0 0 0.4100 0.6900 0.0000 O 0 0 0 0 0 0 0.4100 -2.2800 0.0000 C 0 0 0 0 0 0 -3.0200 -2.2800 0.0000 C 0 0 0 0 0 0 -3.8700 -1.7900 0.0000 C 0 0 0 0 0 0 -3.8700 -0.8000 0.0000 C 0 0 0 0 0 0 -3.0200 -0.3000 0.0000 C 0 0 0 0 0 0 -3.0200 0.6900 0.0000 O 0 0 0 0 0 0 -1.3400 0.7100 0.0000 C 0 0 0 0 0 0 -2.1700 1.3100 0.0000 C 0 0 0 0 0 0 -1.8600 2.2800 0.0000 C 0 0 0 0 0 0 -0.8400 2.2800 0.0000 C 0 0 0 0 0 0 -0.5200 1.3100 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 2 0 2 21 1 0 3 4 1 0 3 18 1 0 4 5 1 0 5 6 2 0 5 17 1 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 23 24 2 0 23 27 1 0 24 25 1 0 25 26 2 0 26 27 1 0 M END > (3110) ST074966 > (3110) C22H22N2O2S > (3110) 378.494964599609 > (3110) > (3110) 39 > (3110) F > (3110) 10 > (3110) MyriaScreenII > (3110) http://myriascreen.com/ > (3110) C=12C(C(=C(C)NC1CCCC2=O)C(Nc1c(cccc1)C)=O)c1cccs1 > (3110) (2-methyl-5-oxo-4-(2-thienyl)(3-1,4,6,7,8-pentahydroquinolyl))-N-(2-methylphen yl)carboxamide > (3110) 4 > (3110) 4 > (3110) 2 > (3110) -5.28729009628296 > (3110) 5.53582906723022 > (3110) 2 > (3110) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -4.7400 -0.2700 0.0000 C 0 0 0 0 0 0 -4.7400 -1.2800 0.0000 C 0 0 0 0 0 0 -3.8700 -1.7800 0.0000 C 0 0 0 0 0 0 -3.0100 -1.2700 0.0000 C 0 0 0 0 0 0 -3.0100 -0.2700 0.0000 C 0 0 0 0 0 0 -3.8800 0.2300 0.0000 C 0 0 0 0 0 0 -2.1400 -1.7700 0.0000 C 0 0 0 0 0 0 -2.1400 -2.7700 0.0000 C 0 0 0 0 0 0 -1.2800 -3.2700 0.0000 C 0 0 0 0 0 0 -0.4100 -2.7700 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7700 0.0000 C 0 0 0 0 0 0 -1.2800 -1.2700 0.0000 C 0 0 0 0 0 0 -1.2800 -0.2700 0.0000 C 0 0 0 0 0 0 -2.1500 0.2300 0.0000 O 0 0 0 0 0 0 -0.4300 0.2300 0.0000 N 0 0 0 0 0 0 0.4500 -0.2600 0.0000 C 0 0 0 0 0 0 1.3100 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 N 0 0 0 0 0 0 0.4300 1.7400 0.0000 C 0 0 0 0 0 0 -0.4400 1.2300 0.0000 C 0 0 0 0 0 0 2.1600 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.2600 0.0000 C 0 0 0 0 0 0 3.8900 1.7600 0.0000 C 0 0 0 0 0 0 3.8800 2.7600 0.0000 C 0 0 0 0 0 0 3.0000 3.2600 0.0000 C 0 0 0 0 0 0 2.1500 2.7500 0.0000 C 0 0 0 0 0 0 4.7400 3.2700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 M END > (3111) ST075148 > (3111) C23H23N3O > (3111) 357.455230712891 > (3111) > (3111) 39 > (3111) G > (3111) 10 > (3111) MyriaScreenII > (3111) http://myriascreen.com/ > (3111) c1ccc(cc1)c1ccccc1C(N1CCN(CC1)c1ccc(cc1)N)=O > (3111) 4-(4-aminophenyl)piperazinyl 2-phenylphenyl ketone > (3111) 4 > (3111) 4 > (3111) 1 > (3111) -5.26816082000732 > (3111) 4.89763593673706 > (3111) 1 > (3111) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.4600 1.1600 0.0000 C 0 0 0 0 0 0 -0.4600 0.7000 0.0000 C 0 0 0 0 0 0 -0.4600 -0.2300 0.0000 C 0 0 0 0 0 0 -1.3900 -0.6900 0.0000 C 0 0 0 0 0 0 -1.3900 -1.6200 0.0000 O 0 0 0 0 0 0 -0.4600 -2.0900 0.0000 C 0 0 0 0 0 0 -2.3200 -0.2300 0.0000 C 0 0 0 0 0 0 -2.3200 0.7000 0.0000 C 0 0 0 0 0 0 -1.3900 1.1600 0.0000 C 0 0 0 0 0 0 0.4600 2.0900 0.0000 O 0 0 0 0 0 0 1.3900 0.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 1 0 7 8 1 0 8 9 2 0 M END > (3112) ST075174 > (3112) C8H8O3 > (3112) 152.149719238281 > (3112) > (3112) 39 > (3112) H > (3112) 10 > (3112) MyriaScreenII > (3112) http://myriascreen.com/ > (3112) C(c1cc(OC)ccc1)(=O)O > (3112) 3-methoxybenzoic acid > (3112) 3 > (3112) 4 > (3112) 3 > (3112) -3.05250716209412 > (3112) 1.96707725524902 > (3112) 3 > (3112) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 2.7200 0.1400 0.0000 C 0 0 0 0 0 0 2.8800 -0.8500 0.0000 C 0 0 0 0 0 0 2.1000 -1.4800 0.0000 N 0 0 0 0 0 0 1.1700 -1.1200 0.0000 C 0 0 0 0 0 0 1.0100 -0.1300 0.0000 C 0 0 0 0 0 0 1.7900 0.5000 0.0000 C 0 0 0 0 0 0 1.6300 1.4800 0.0000 O 0 0 0 0 0 0 0.0800 0.2300 0.0000 C 0 0 0 0 0 0 -0.7000 -0.4000 0.0000 N 0 0 0 0 0 0 -1.6400 -0.0400 0.0000 C 0 0 0 0 0 0 -2.4200 -0.6700 0.0000 C 0 0 0 0 0 0 -3.3500 -0.3100 0.0000 C 0 0 0 0 0 0 -3.5100 0.6800 0.0000 C 0 0 0 0 0 0 -4.4400 1.0400 0.0000 C 0 0 0 0 0 0 -5.2100 0.4100 0.0000 C 0 0 0 0 0 0 -5.0600 -0.5800 0.0000 C 0 0 0 0 0 0 -4.1300 -0.9400 0.0000 C 0 0 0 0 0 0 -0.0800 1.2100 0.0000 O 0 0 0 0 0 0 3.8100 -1.2100 0.0000 C 0 0 0 0 0 0 4.5900 -0.5800 0.0000 C 0 0 0 0 0 0 4.4300 0.4100 0.0000 C 0 0 0 0 0 0 3.5000 0.7700 0.0000 C 0 0 0 0 0 0 5.2100 1.0300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 2 0 2 3 1 0 2 19 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 M END > (3113) ST075385 > (3113) C18H15FN2O2 > (3113) 310.327789306641 > (3113) > (3113) 39 > (3113) A > (3113) 11 > (3113) MyriaScreenII > (3113) http://myriascreen.com/ > (3113) c12c(ncc(c1O)C(NCCc1ccccc1)=O)ccc(c2)F > (3113) (6-fluoro-4-hydroxy(3-quinolyl))-N-(2-phenylethyl)carboxamide > (3113) 4 > (3113) 4 > (3113) 4 > (3113) -4.33102321624756 > (3113) 3.57980394363403 > (3113) 2 > (3113) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 2.7400 0.1100 0.0000 N 0 0 0 0 0 0 3.6500 0.5300 0.0000 C 0 0 0 0 0 0 4.5300 0.0100 0.0000 C 0 0 0 0 0 0 5.4100 0.4800 0.0000 O 0 0 0 0 0 0 4.5100 -1.0100 0.0000 O 0 0 0 0 0 0 3.5400 1.5000 0.0000 C 0 0 0 0 0 0 2.5700 1.7200 0.0000 S 0 0 0 0 0 0 2.0800 0.8500 0.0000 C 0 0 0 0 0 0 1.0700 0.8500 0.0000 C 0 0 0 0 0 0 0.5700 -0.0200 0.0000 C 0 0 0 0 0 0 -0.4600 0.0100 0.0000 C 0 0 0 0 0 0 -0.9400 0.8500 0.0000 C 0 0 0 0 0 0 -1.9300 0.8500 0.0000 O 0 0 0 0 0 0 -2.4200 -0.0200 0.0000 C 0 0 0 0 0 0 -3.4300 -0.0200 0.0000 C 0 0 0 0 0 0 -3.9300 0.8500 0.0000 C 0 0 0 0 0 0 -3.4300 1.7000 0.0000 C 0 0 0 0 0 0 -4.9400 0.8500 0.0000 C 0 0 0 0 0 0 -5.4100 -0.0200 0.0000 C 0 0 0 0 0 0 -4.9200 -0.8600 0.0000 C 0 0 0 0 0 0 -3.9300 -0.8600 0.0000 C 0 0 0 0 0 0 -0.4400 1.7200 0.0000 C 0 0 0 0 0 0 0.5700 1.7200 0.0000 C 0 0 0 0 0 0 -1.0000 -0.8600 0.0000 O 0 0 0 0 0 0 -2.0100 -0.8600 0.0000 C 0 0 0 0 0 0 -2.5100 -1.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 6 1 0 3 4 2 0 3 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 23 1 0 10 11 1 0 11 12 2 0 11 24 1 0 12 13 1 0 12 22 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 21 1 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 2 0 24 25 1 0 25 26 1 0 M END > (3114) ST075530 > (3114) C20H23NO4S > (3114) 373.472961425781 > (3114) > (3114) 39 > (3114) B > (3114) 11 > (3114) MyriaScreenII > (3114) http://myriascreen.com/ > (3114) N1C(C(=O)O)CSC1c1cc(OCC)c(cc1)OCc1c(C)cccc1 > (3114) 2-{3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl}-1,3-thiazolidine-4-carboxylic a cid > (3114) 5 > (3114) 4 > (3114) 8 > (3114) -4.84753084182739 > (3114) 4.64940309524536 > (3114) 4 > (3114) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 1.7300 -0.4300 0.0000 C 0 0 0 0 0 0 0.7200 -0.4300 0.0000 C 0 0 0 0 0 0 0.2000 -1.2700 0.0000 C 0 0 0 0 0 0 -0.7900 -1.2700 0.0000 C 0 0 0 0 0 0 -1.3100 -0.3400 0.0000 C 0 0 0 0 0 0 -0.7900 0.4600 0.0000 C 0 0 0 0 0 0 0.2200 0.4600 0.0000 C 0 0 0 0 0 0 -2.2800 -0.3400 0.0000 O 0 0 0 0 0 0 -2.8000 -1.1300 0.0000 C 0 0 0 0 0 0 -3.7800 -1.1300 0.0000 C 0 0 0 0 0 0 2.2500 0.4300 0.0000 C 0 0 0 0 0 0 1.7300 1.3500 0.0000 C 0 0 0 0 0 0 2.2500 2.2300 0.0000 O 0 0 0 0 0 0 0.7000 1.3500 0.0000 O 0 0 0 0 0 0 2.2500 -1.3200 0.0000 C 0 0 0 0 0 0 3.2600 -1.3200 0.0000 C 0 0 0 0 0 0 3.7600 -2.2300 0.0000 O 0 0 0 0 0 0 3.7800 -0.6300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 15 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 14 2 0 15 16 1 0 16 17 1 0 16 18 2 0 M END > (3115) ST075554 > (3115) C13H16O5 > (3115) 252.267044067383 > (3115) > (3115) 39 > (3115) C > (3115) 11 > (3115) MyriaScreenII > (3115) http://myriascreen.com/ > (3115) C(c1ccc(OCC)cc1)(CC(O)=O)CC(O)=O > (3115) 3-(4-ethoxyphenyl)pentanedioic acid > (3115) 5 > (3115) 4 > (3115) 7 > (3115) -3.54104948043823 > (3115) 2.39603304862976 > (3115) 5 > (3115) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 3.5300 0.2200 0.0000 C 0 0 0 0 0 0 2.6600 -0.2800 0.0000 N 0 0 0 0 0 0 1.8000 0.2200 0.0000 C 0 0 0 0 0 0 0.9400 -0.2800 0.0000 C 0 0 0 0 0 0 0.0700 0.2200 0.0000 C 0 0 0 0 0 0 -0.8000 -0.2900 0.0000 C 0 0 0 0 0 0 -0.8100 -1.3000 0.0000 C 0 0 0 0 0 0 -1.6700 -1.8000 0.0000 C 0 0 0 0 0 0 -2.5400 -1.2800 0.0000 C 0 0 0 0 0 0 -2.5400 -0.2900 0.0000 C 0 0 0 0 0 0 -1.6600 0.2000 0.0000 C 0 0 0 0 0 0 -3.4200 -1.7800 0.0000 O 0 0 0 0 0 0 -4.2800 -1.2800 0.0000 C 0 0 0 0 0 0 -5.1500 -1.7800 0.0000 C 0 0 0 0 0 0 -6.0100 -1.2700 0.0000 O 0 0 0 0 0 0 -5.1600 -2.7800 0.0000 O 0 0 0 0 0 0 0.9400 -1.2800 0.0000 C 0 0 0 0 0 0 1.8000 -1.7800 0.0000 N 0 0 0 0 0 0 2.6600 -1.2800 0.0000 C 0 0 0 0 0 0 3.5300 -1.7800 0.0000 O 0 0 0 0 0 0 0.0700 -1.7800 0.0000 O 0 0 0 0 0 0 1.8000 1.2200 0.0000 O 0 0 0 0 0 0 3.5300 1.2200 0.0000 C 0 0 0 0 0 0 4.4000 1.7100 0.0000 C 0 0 0 0 0 0 5.2600 1.2000 0.0000 C 0 0 0 0 0 0 5.2600 0.2000 0.0000 C 0 0 0 0 0 0 4.4000 -0.2900 0.0000 C 0 0 0 0 0 0 6.0100 1.8700 0.0000 O 0 0 0 0 0 0 5.6200 2.7800 0.0000 C 0 0 0 0 0 0 4.6200 2.6900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 27 2 0 2 3 1 0 2 19 1 0 3 4 1 0 3 22 2 0 4 5 2 0 4 17 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 23 24 2 0 24 25 1 0 24 30 1 0 25 26 2 0 25 28 1 0 26 27 1 0 28 29 1 0 29 30 1 0 M END > (3116) ST075560 > (3116) C20H14N2O8 > (3116) 410.33984375 > (3116) > (3116) 39 > (3116) D > (3116) 11 > (3116) MyriaScreenII > (3116) http://myriascreen.com/ > (3116) c1(N2C(/C(=C\c3ccc(OCC(O)=O)cc3)C(=O)NC2=O)=O)cc2c(OCO2)cc1 > (3116) 2-{4-[(1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2,4,6-trioxo-1,3-dihydropyrimidin- 5-ylidene)methyl]phenoxy}acetic acid > (3116) 10 > (3116) 4 > (3116) 3 > (3116) -3.70065975189209 > (3116) 0.666999220848084 > (3116) 8 > (3116) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 29 0 0 0 0 0 0 0 0999 V2000 -8.3400 3.9500 0.0000 C 0 0 0 0 0 0 -7.7000 3.1800 0.0000 N 0 0 0 0 0 0 -6.7200 3.3600 0.0000 C 0 0 0 0 0 0 -6.3700 4.3000 0.0000 C 0 0 0 0 0 0 -6.3600 5.3000 0.0000 C 0 0 0 0 0 0 -5.4900 5.7900 0.0000 O 0 0 0 0 0 0 -7.2300 5.8000 0.0000 O 0 0 0 0 0 0 -6.0700 2.5900 0.0000 C 0 0 0 0 0 0 -6.4100 1.6600 0.0000 C 0 0 0 0 0 0 -5.7700 0.8900 0.0000 C 0 0 0 0 0 0 -4.7800 1.0700 0.0000 C 0 0 0 0 0 0 -4.1400 0.3000 0.0000 C 0 0 0 0 0 0 -4.4900 -0.6300 0.0000 C 0 0 0 0 0 0 -4.9100 -0.3400 0.0000 C 0 0 0 0 0 0 -3.1600 0.4800 0.0000 C 0 0 0 0 0 0 -4.4500 2.0100 0.0000 C 0 0 0 0 0 0 -5.0900 2.7700 0.0000 C 0 0 0 0 0 0 -9.3300 3.7800 0.0000 C 0 0 0 0 0 0 -9.6800 2.8500 0.0000 C 0 0 0 0 0 0 -10.6700 2.6800 0.0000 C 0 0 0 0 0 0 -11.3000 3.4500 0.0000 C 0 0 0 0 0 0 -12.2900 3.2900 0.0000 C 0 0 0 0 0 0 -12.6500 2.3600 0.0000 C 0 0 0 0 0 0 -12.9200 4.0800 0.0000 C 0 0 0 0 0 0 -13.2300 3.6500 0.0000 C 0 0 0 0 0 0 -10.9500 4.3900 0.0000 C 0 0 0 0 0 0 -9.9700 4.5600 0.0000 C 0 0 0 0 0 0 -8.0000 4.8900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 28 2 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 8 9 2 0 8 17 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 16 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 2 0 18 19 1 0 18 27 2 0 19 20 2 0 20 21 1 0 21 22 1 0 21 26 2 0 22 23 1 0 22 24 1 0 22 25 1 0 26 27 1 0 M END > (3117) ST075643 > (3117) C24H31NO3 > (3117) 381.515075683594 > (3117) > (3117) 39 > (3117) E > (3117) 11 > (3117) MyriaScreenII > (3117) http://myriascreen.com/ > (3117) C(NC(CC(=O)O)c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)=O > (3117) 3-[4-(tert-butyl)phenyl]-3-{[4-(tert-butyl)phenyl]carbonylamino}propanoic acid > (3117) 4 > (3117) 3 > (3117) 4 > (3117) -5.83953475952148 > (3117) 7.17311763763428 > (3117) 3 > (3117) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 1.7100 -1.9300 0.0000 C 0 0 0 0 0 0 1.7100 -0.9300 0.0000 C 0 0 0 0 0 0 0.7600 -0.6200 0.0000 C 0 0 0 0 0 0 0.1700 -1.4300 0.0000 N 0 0 0 0 0 0 0.7600 -2.2300 0.0000 C 0 0 0 0 0 0 0.4500 -3.1800 0.0000 O 0 0 0 0 0 0 -0.8300 -1.4300 0.0000 C 0 0 0 0 0 0 -1.3300 -0.5600 0.0000 C 0 0 0 0 0 0 -2.3300 -0.5600 0.0000 C 0 0 0 0 0 0 -2.8300 -1.4200 0.0000 C 0 0 0 0 0 0 -2.3200 -2.2900 0.0000 C 0 0 0 0 0 0 -1.3300 -2.2900 0.0000 C 0 0 0 0 0 0 -3.8300 -1.4300 0.0000 C 0 0 0 0 0 0 -4.3300 -2.2900 0.0000 O 0 0 0 0 0 0 -4.3300 -0.5600 0.0000 O 0 0 0 0 0 0 0.4500 0.3400 0.0000 C 0 0 0 0 0 0 -0.5200 0.5400 0.0000 C 0 0 0 0 0 0 -0.8300 1.4900 0.0000 C 0 0 0 0 0 0 -0.1600 2.2300 0.0000 C 0 0 0 0 0 0 0.8300 2.0200 0.0000 C 0 0 0 0 0 0 1.1300 1.0700 0.0000 C 0 0 0 0 0 0 -0.4600 3.1800 0.0000 F 0 0 0 0 0 0 2.6900 -0.6400 0.0000 C 0 0 0 0 0 0 3.2600 -1.4600 0.0000 N 0 0 0 0 0 0 2.6500 -2.2600 0.0000 N 0 0 0 0 0 0 3.0200 0.3000 0.0000 C 0 0 0 0 0 0 4.0000 0.4800 0.0000 C 0 0 0 0 0 0 4.3300 1.4300 0.0000 C 0 0 0 0 0 0 3.6800 2.1900 0.0000 C 0 0 0 0 0 0 2.6900 2.0000 0.0000 C 0 0 0 0 0 0 2.3600 1.0500 0.0000 C 0 0 0 0 0 0 4.0100 3.1300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 13 15 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 23 24 2 0 23 26 1 0 24 25 1 0 26 27 2 0 26 31 1 0 27 28 1 0 28 29 2 0 29 30 1 0 29 32 1 0 30 31 2 0 M END > (3118) ST075703 > (3118) C25H18FN3O3 > (3118) 427.434753417969 > (3118) > (3118) 39 > (3118) F > (3118) 11 > (3118) MyriaScreenII > (3118) http://myriascreen.com/ > (3118) c12C(N(C(c3ccc(cc3)F)c1c(n[nH]2)c1ccc(cc1)C)c1ccc(cc1)C(O)=O)=O > (3118) 4-[4-(4-fluorophenyl)-3-(4-methylphenyl)-6-oxo-3-pyrrolino[3,4-d]pyrazol-5-yl] benzoic acid > (3118) 6 > (3118) 3 > (3118) 1 > (3118) -5.75219631195068 > (3118) 6.9364218711853 > (3118) 3 > (3118) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.2500 -0.8600 0.0000 C 0 0 0 0 0 0 0.7500 0.0000 0.0000 C 0 0 0 0 0 0 0.2500 0.8600 0.0000 C 0 0 0 0 0 0 -0.7500 0.8600 0.0000 C 0 0 0 0 0 0 -1.2500 1.7200 0.0000 C 0 0 0 0 0 0 -2.2500 1.7200 0.0000 C 0 0 0 0 0 0 -2.7500 0.8600 0.0000 C 0 0 0 0 0 0 -2.2500 0.0000 0.0000 C 0 0 0 0 0 0 -1.2500 0.0000 0.0000 C 0 0 0 0 0 0 -3.7600 0.8600 0.0000 O 0 0 0 0 0 0 1.7600 0.0000 0.0000 C 0 0 0 0 0 0 2.2500 0.8600 0.0000 C 0 0 0 0 0 0 3.2600 0.8600 0.0000 C 0 0 0 0 0 0 3.7600 0.0000 0.0000 C 0 0 0 0 0 0 3.2600 -0.8600 0.0000 C 0 0 0 0 0 0 2.2500 -0.8600 0.0000 C 0 0 0 0 0 0 0.7500 -1.7200 0.0000 O 0 0 0 0 0 0 -0.7500 -0.8600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 18 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (3119) ST075761 > (3119) C15H14O3 > (3119) 242.274353027344 > (3119) > (3119) 39 > (3119) G > (3119) 11 > (3119) MyriaScreenII > (3119) http://myriascreen.com/ > (3119) C(C(Cc1ccc(cc1)O)c1ccccc1)(=O)O > (3119) 3-(4-hydroxyphenyl)-2-phenylpropanoic acid > (3119) 3 > (3119) 4 > (3119) 4 > (3119) -3.91086030006409 > (3119) 3.53332805633545 > (3119) 3 > (3119) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.6900 -0.5300 0.0000 C 0 0 0 0 0 0 -1.4300 0.1500 0.0000 S 0 0 0 0 0 0 -2.3000 -0.3400 0.0000 C 0 0 0 0 0 0 -2.1100 -1.3200 0.0000 N 0 0 0 0 0 0 -1.1200 -1.4400 0.0000 C 0 0 0 0 0 0 -0.6300 -2.3100 0.0000 C 0 0 0 0 0 0 -3.2100 0.0800 0.0000 N 0 0 0 0 0 0 -3.3000 1.0700 0.0000 C 0 0 0 0 0 0 -4.2000 1.5000 0.0000 C 0 0 0 0 0 0 -4.7800 2.3100 0.0000 C 0 0 0 0 0 0 -5.2000 1.4000 0.0000 C 0 0 0 0 0 0 -2.4800 1.6600 0.0000 O 0 0 0 0 0 0 0.2800 -0.3400 0.0000 C 0 0 0 0 0 0 0.6100 0.6000 0.0000 N 0 0 0 0 0 0 1.5900 0.8000 0.0000 C 0 0 0 0 0 0 2.2500 0.0300 0.0000 C 0 0 0 0 0 0 3.2300 0.2300 0.0000 C 0 0 0 0 0 0 3.5500 1.1800 0.0000 C 0 0 0 0 0 0 2.9000 1.9300 0.0000 C 0 0 0 0 0 0 1.9100 1.7400 0.0000 C 0 0 0 0 0 0 4.5400 1.3700 0.0000 O 0 0 0 0 0 0 5.2000 0.6200 0.0000 C 0 0 0 0 0 0 0.9500 -1.0900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 13 1 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 9 11 1 0 10 11 1 0 13 14 1 0 13 23 2 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 21 22 1 0 M END > (3120) ST075914 > (3120) C16H17N3O3S > (3120) 331.395385742188 > (3120) > (3120) 39 > (3120) H > (3120) 11 > (3120) MyriaScreenII > (3120) http://myriascreen.com/ > (3120) c1(sc(NC(C2CC2)=O)nc1C)C(Nc1ccc(OC)cc1)=O > (3120) cyclopropyl-N-{5-[N-(4-methoxyphenyl)carbamoyl]-4-methyl(1,3-thiazol-2-yl)}car boxamide > (3120) 6 > (3120) 4 > (3120) 2 > (3120) -4.11373138427734 > (3120) 2.73692512512207 > (3120) 3 > (3120) 2 $$$$ 12131116032D http://www.chemnavigator.com 35 40 0 0 0 0 0 0 0 0999 V2000 -1.0800 -0.9800 0.0000 N 0 0 0 0 0 0 -1.0800 -1.9600 0.0000 C 0 0 0 0 0 0 -0.2300 -2.4600 0.0000 N 0 0 0 0 0 0 0.6200 -1.9600 0.0000 C 0 0 0 0 0 0 0.6200 -0.9800 0.0000 C 0 0 0 0 0 0 -0.2300 -0.4900 0.0000 C 0 0 0 0 0 0 -0.7200 0.3600 0.0000 C 0 0 0 0 0 0 -1.7000 0.3600 0.0000 C 0 0 0 0 0 0 -2.1900 1.2100 0.0000 C 0 0 0 0 0 0 -1.7000 2.0600 0.0000 C 0 0 0 0 0 0 -0.7200 2.0600 0.0000 C 0 0 0 0 0 0 -0.2300 1.2100 0.0000 C 0 0 0 0 0 0 -2.1900 2.9100 0.0000 N 0 0 0 0 0 0 -3.1700 2.9100 0.0000 C 0 0 0 0 0 0 -1.7000 3.7600 0.0000 C 0 0 0 0 0 0 1.4700 -0.4900 0.0000 C 0 0 0 0 0 0 2.3200 -0.9800 0.0000 O 0 0 0 0 0 0 2.3200 -1.9600 0.0000 C 0 0 0 0 0 0 1.4700 -2.4600 0.0000 C 0 0 0 0 0 0 1.4700 -3.4400 0.0000 C 0 0 0 0 0 0 2.3200 -3.9300 0.0000 C 0 0 0 0 0 0 3.1700 -3.4400 0.0000 C 0 0 0 0 0 0 3.1700 -2.4600 0.0000 C 0 0 0 0 0 0 1.4700 0.4900 0.0000 C 0 0 0 0 0 0 2.3200 0.9800 0.0000 C 0 0 0 0 0 0 2.3200 1.9600 0.0000 C 0 0 0 0 0 0 1.4700 2.4500 0.0000 C 0 0 0 0 0 0 0.6200 1.9600 0.0000 C 0 0 0 0 0 0 0.6200 0.9800 0.0000 C 0 0 0 0 0 0 1.4700 3.4400 0.0000 N 0 0 0 0 0 0 2.3200 3.9300 0.0000 C 0 0 0 0 0 0 0.6200 3.9300 0.0000 C 0 0 0 0 0 0 -1.9300 -2.4600 0.0000 N 0 0 0 0 0 0 -2.7800 -1.9600 0.0000 C 0 0 0 0 0 0 -2.7800 -0.9800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 35 1 0 2 3 1 0 2 33 2 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 13 15 1 0 16 17 1 0 16 24 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 27 30 1 0 28 29 2 0 30 31 1 0 30 32 1 0 33 34 1 0 34 35 2 0 M END > (3121) R661589 > (3121) C28H28N6O > (3121) 464.570159912109 > (3121) > (3121) 40 > (3121) A > (3121) 2 > (3121) MyriaScreenII > (3121) http://myriascreen.com/ > (3121) n12c(NC3=C(C1c1ccc(cc1)N(C)C)C(Oc1c3cccc1)c1ccc(cc1)N(C)C)ncn2 > (3121) (4-{6-[4-(dimethylamino)phenyl](7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazo lo[1,5-a]pyrimidin-7-yl)}phenyl)dimethylamine > (3121) 7 > (3121) 3 > (3121) 0 > (3121) -6.25315809249878 > (3121) 6.63594150543213 > (3121) 1 > (3121) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -1.2700 1.2200 0.0000 N 0 0 0 0 0 0 -2.1100 1.7100 0.0000 C 0 0 0 0 0 0 -2.1100 2.6800 0.0000 C 0 0 0 0 0 0 -0.4200 2.6800 0.0000 C 0 0 0 0 0 0 -0.4300 1.7100 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 O 0 0 0 0 0 0 0.4200 3.1700 0.0000 N 0 0 0 0 0 0 1.2700 2.6800 0.0000 C 0 0 0 0 0 0 2.1100 3.1700 0.0000 C 0 0 0 0 0 0 2.1100 4.1500 0.0000 N 0 0 0 0 0 0 1.2700 4.6300 0.0000 C 0 0 0 0 0 0 0.4200 4.1500 0.0000 C 0 0 0 0 0 0 2.9600 4.6300 0.0000 C 0 0 0 0 0 0 -2.9600 1.2200 0.0000 O 0 0 0 0 0 0 -1.2700 0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 -1.2700 -1.7100 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2700 -2.6800 0.0000 N 0 0 0 0 0 0 -2.1100 -3.1700 0.0000 C 0 0 0 0 0 0 -2.1100 -4.1500 0.0000 C 0 0 0 0 0 0 -1.2700 -4.6300 0.0000 O 0 0 0 0 0 0 -0.4200 -4.1500 0.0000 C 0 0 0 0 0 0 -0.4200 -3.1700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 21 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > (3122) R661929 > (3122) C19H26N4O3 > (3122) 358.440612792969 > (3122) > (3122) 40 > (3122) B > (3122) 2 > (3122) MyriaScreenII > (3122) http://myriascreen.com/ > (3122) N1(C(CC(C1=O)N1CCN(CC1)C)=O)c1ccc(cc1)N1CCOCC1 > (3122) 3-(4-methylpiperazinyl)-1-(4-morpholin-4-ylphenyl)azolidine-2,5-dione > (3122) 7 > (3122) 4 > (3122) 0 > (3122) -3.31925678253174 > (3122) -1.53151154518127 > (3122) 3 > (3122) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.3400 -1.2700 0.0000 S 0 0 0 0 0 0 -4.1800 -0.7900 0.0000 C 0 0 0 0 0 0 -4.1800 0.1800 0.0000 C 0 0 0 0 0 0 -2.5100 0.1800 0.0000 C 0 0 0 0 0 0 -2.5100 -0.7900 0.0000 C 0 0 0 0 0 0 -1.6700 0.6600 0.0000 N 0 0 0 0 0 0 -0.8400 0.1800 0.0000 C 0 0 0 0 0 0 0.0000 0.6600 0.0000 C 0 0 0 0 0 0 0.8400 0.1800 0.0000 O 0 0 0 0 0 0 1.6700 0.6600 0.0000 C 0 0 0 0 0 0 2.5100 0.1800 0.0000 C 0 0 0 0 0 0 3.3400 0.6600 0.0000 C 0 0 0 0 0 0 3.3400 1.6200 0.0000 C 0 0 0 0 0 0 2.5100 2.1100 0.0000 C 0 0 0 0 0 0 1.6700 1.6200 0.0000 C 0 0 0 0 0 0 4.1800 2.1100 0.0000 Br 0 0 0 0 0 0 -0.8400 -0.7900 0.0000 O 0 0 0 0 0 0 -2.8600 -2.1100 0.0000 O 0 0 0 0 0 0 -3.8300 -2.1100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 2 0 1 19 2 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 17 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (3123) R662259 > (3123) C12H14BrNO4S > (3123) 348.217498779297 > (3123) > (3123) 40 > (3123) C > (3123) 2 > (3123) MyriaScreenII > (3123) http://myriascreen.com/ > (3123) S1(CCC(C1)NC(COc1ccc(cc1)Br)=O)(=O)=O > (3123) N-(1,1-dioxothiolan-3-yl)-2-(4-bromophenoxy)acetamide > (3123) 5 > (3123) 4 > (3123) 3 > (3123) -3.31288003921509 > (3123) 0.385886967182159 > (3123) 4 > (3123) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -0.8400 1.9500 0.0000 C 0 0 0 0 0 0 -0.8400 0.9700 0.0000 N 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 1.9500 0.0000 N 0 0 0 0 0 0 1.6800 0.4900 0.0000 C 0 0 0 0 0 0 2.5300 0.9700 0.0000 C 0 0 0 0 0 0 3.3700 0.4900 0.0000 C 0 0 0 0 0 0 3.3700 -0.4900 0.0000 C 0 0 0 0 0 0 2.5300 -0.9700 0.0000 C 0 0 0 0 0 0 1.6800 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.4900 0.0000 S 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 -0.9700 0.0000 C 0 0 0 0 0 0 -2.5300 -1.9500 0.0000 C 0 0 0 0 0 0 -1.6800 -2.4300 0.0000 C 0 0 0 0 0 0 -0.8400 -1.9500 0.0000 C 0 0 0 0 0 0 -3.3700 -2.4300 0.0000 C 0 0 0 0 0 0 -1.6800 0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 0.9700 0.0000 C 0 0 0 0 0 0 -2.5300 1.9500 0.0000 C 0 0 0 0 0 0 -1.6800 2.4300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 2 0 3 12 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (3124) R662275 > (3124) C19H15N3S > (3124) 317.414306640625 > (3124) > (3124) 40 > (3124) D > (3124) 2 > (3124) MyriaScreenII > (3124) http://myriascreen.com/ > (3124) c12n(c(c(n2)c2ccccc2)Sc2ccc(cc2)C)cccn1 > (3124) 3-(4-methylphenylthio)-2-phenyl-4-hydroimidazo[1,2-a]pyrimidine > (3124) 3 > (3124) 3 > (3124) 1 > (3124) -5.4370322227478 > (3124) 6.19383192062378 > (3124) 0 > (3124) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.9400 0.7300 0.0000 N 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.7300 0.0000 N 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 2.1900 0.0000 O 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 1.2600 -0.7300 0.0000 N 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 2.9400 -0.7300 0.0000 C 0 0 0 0 0 0 2.9400 -1.7000 0.0000 O 0 0 0 0 0 0 2.1000 -2.1900 0.0000 C 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 0.7300 0.0000 C 0 0 0 0 0 0 2.9400 1.2100 0.0000 C 0 0 0 0 0 0 3.7900 0.7300 0.0000 C 0 0 0 0 0 0 2.9400 2.1900 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 -3.7900 -0.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 M END > (3125) R662488 > (3125) C15H23N5O3 > (3125) 321.379516601563 > (3125) > (3125) 40 > (3125) E > (3125) 2 > (3125) MyriaScreenII > (3125) http://myriascreen.com/ > (3125) [nH]1c(n(c2c(c1=O)n(c(n2)N1CCOCC1)CCC(C)C)C)=O > (3125) 3-methyl-7-(3-methylbutyl)-8-morpholin-4-yl-1,3,7-trihydropurine-2,6-dione > (3125) 8 > (3125) 4 > (3125) 3 > (3125) -3.73651480674744 > (3125) 0.951419591903687 > (3125) 3 > (3125) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -3.3600 -0.2400 0.0000 N 0 0 0 0 0 0 -3.3600 -1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 -1.7000 0.0000 N 0 0 0 0 0 0 -1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 1.2100 0.0000 O 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 -1.7000 0.0000 N 0 0 0 0 0 0 0.8400 -1.7000 0.0000 S 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 2.5200 -1.7000 0.0000 C 0 0 0 0 0 0 3.3600 -1.2100 0.0000 C 0 0 0 0 0 0 4.2000 -1.7000 0.0000 C 0 0 0 0 0 0 3.3600 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 1.7000 0.0000 C 0 0 0 0 0 0 2.5200 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 2.6700 0.0000 C 0 0 0 0 0 0 -2.5200 -2.6700 0.0000 C 0 0 0 0 0 0 -4.2000 -1.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 M END > (3126) R663050 > (3126) C16H26N4O2S > (3126) 338.474212646484 > (3126) > (3126) 40 > (3126) F > (3126) 2 > (3126) MyriaScreenII > (3126) http://myriascreen.com/ > (3126) [nH]1c(n(c2c(c1=O)n(c(n2)SCCC(C)C)CCC(C)C)C)=O > (3126) 3-methyl-7-(3-methylbutyl)-8-(3-methylbutylthio)-1,3,7-trihydropurine-2,6-dion e > (3126) 6 > (3126) 4 > (3126) 7 > (3126) -4.77195024490356 > (3126) 4.1034083366394 > (3126) 2 > (3126) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.3000 -1.7500 0.0000 N 0 0 0 0 0 0 -1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -3.2500 0.0000 N 0 0 0 0 0 0 0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 2.7500 0.0000 C 0 0 0 0 0 0 -1.3000 3.2500 0.0000 C 0 0 0 0 0 0 -2.1700 2.7500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 O 0 0 0 0 0 0 1.3000 -3.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -3.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 19 2 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 15 17 2 0 M END > (3127) R663484 > (3127) C15H16N2O2 > (3127) 256.304321289063 > (3127) > (3127) 40 > (3127) G > (3127) 2 > (3127) MyriaScreenII > (3127) http://myriascreen.com/ > (3127) N1C(NC(=C(C1\C=C\c1ccccc1)C(C)=O)C)=O > (3127) 6-((1E)-2-phenylvinyl)-5-acetyl-4-methyl-2-oxo-1,3,6-trihydropyrimidine > (3127) 4 > (3127) 4 > (3127) 2 > (3127) -3.91641020774841 > (3127) 2.87450361251831 > (3127) 2 > (3127) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -1.2000 1.6200 0.0000 C 0 0 0 0 0 0 -1.2000 0.6900 0.0000 C 0 0 0 0 0 0 -0.4000 0.2300 0.0000 S 0 0 0 0 0 0 0.4000 0.6900 0.0000 C 0 0 0 0 0 0 0.4000 1.6200 0.0000 N 0 0 0 0 0 0 1.2000 0.2300 0.0000 N 0 0 0 0 0 0 1.2000 -0.6900 0.0000 N 0 0 0 0 0 0 2.0000 -1.1600 0.0000 C 0 0 0 0 0 0 2.8000 0.2300 0.0000 C 0 0 0 0 0 0 2.0000 0.6900 0.0000 C 0 0 0 0 0 0 2.0000 1.6200 0.0000 C 0 0 0 0 0 0 2.0000 -2.0800 0.0000 C 0 0 0 0 0 0 -2.0000 0.2300 0.0000 C 0 0 0 0 0 0 -2.8000 0.6900 0.0000 C 0 0 0 0 0 0 -2.8000 1.6200 0.0000 C 0 0 0 0 0 0 -2.0000 2.0800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 10 1 0 7 8 2 0 8 9 1 0 8 12 1 0 9 10 2 0 10 11 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (3128) R663808 > (3128) C12H11N3S > (3128) 229.305557250977 > (3128) > (3128) 40 > (3128) H > (3128) 2 > (3128) MyriaScreenII > (3128) http://myriascreen.com/ > (3128) c12c(sc(n2)n2nc(cc2C)C)cccc1 > (3128) 2-(3,5-dimethylpyrazolyl)benzothiazole > (3128) 3 > (3128) 4 > (3128) 0 > (3128) -4.28141689300537 > (3128) 3.94458365440369 > (3128) 0 > (3128) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 0.4200 -1.6900 0.0000 N 0 0 0 0 0 0 1.2500 -1.2100 0.0000 C 0 0 0 0 0 0 1.2500 -0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 2.9200 -0.2400 0.0000 C 0 0 0 0 0 0 2.9200 -1.2100 0.0000 C 0 0 0 0 0 0 2.0900 -1.6900 0.0000 S 0 0 0 0 0 0 3.7600 0.2400 0.0000 O 0 0 0 0 0 0 -1.2500 0.2400 0.0000 C 0 0 0 0 0 0 -1.2500 1.2100 0.0000 C 0 0 0 0 0 0 -2.0900 1.6900 0.0000 C 0 0 0 0 0 0 -2.9200 1.2100 0.0000 C 0 0 0 0 0 0 -2.9200 0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7600 -0.2400 0.0000 Cl 0 0 0 0 0 0 -3.7600 1.6900 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 11 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 10 2 0 8 9 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 18 1 0 15 16 2 0 15 17 1 0 M END > (3129) R663867 > (3129) C11H9Cl2N3OS > (3129) 302.183471679688 > (3129) > (3129) 40 > (3129) A > (3129) 3 > (3129) MyriaScreenII > (3129) http://myriascreen.com/ > (3129) N1(CN=C2N(C1)C(CS2)=O)c1ccc(c(c1)Cl)Cl > (3129) 3-(3,4-dichlorophenyl)-2H,4H,7H-1,3-thiazolidino[3,2-e]1,3,5-triazin-6-one > (3129) 4 > (3129) 4 > (3129) 0 > (3129) -3.81394958496094 > (3129) 1.95851576328278 > (3129) 1 > (3129) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 21 0 0 0 0 0 0 0 0999 V2000 -1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.2100 0.0000 N 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 0.4200 -1.6900 0.0000 N 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -1.6900 0.0000 C 0 0 0 0 0 0 2.0900 -1.6900 0.0000 C 0 0 0 0 0 0 2.9300 -1.2100 0.0000 C 0 0 0 0 0 0 2.9300 -0.2400 0.0000 C 0 0 0 0 0 0 2.0900 0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9300 0.2400 0.0000 C 0 0 0 0 0 0 -2.9300 1.2100 0.0000 C 0 0 0 0 0 0 -2.0900 1.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 9 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 14 1 0 7 8 1 0 7 11 1 0 8 9 2 0 9 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (3130) R663948 > (3130) C15H11N3 > (3130) 233.272552490234 > (3130) > (3130) 40 > (3130) B > (3130) 3 > (3130) MyriaScreenII > (3130) http://myriascreen.com/ > (3130) c12c(n3c(n2)c2c(nc3C)cccc2)cccc1 > (3130) 6-methyl-7-hydrobenzimidazolo[1,2-c]quinazoline > (3130) 3 > (3130) 4 > (3130) 0 > (3130) -4.50004100799561 > (3130) 4.14182090759277 > (3130) 0 > (3130) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 0.2500 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.0800 1.5000 0.0000 O 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7000 0.0000 O 0 0 0 0 0 0 1.2600 -1.6900 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 2.9400 -1.6900 0.0000 C 0 0 0 0 0 0 2.9400 -2.6600 0.0000 C 0 0 0 0 0 0 2.1000 -3.1500 0.0000 C 0 0 0 0 0 0 1.2600 -2.6600 0.0000 C 0 0 0 0 0 0 0.4200 0.7300 0.0000 O 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 O 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7800 0.2500 0.0000 C 0 0 0 0 0 0 -3.7800 1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 1.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 17 2 0 4 5 1 0 4 7 1 0 4 16 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (3131) R664014 > (3131) C17H12O4 > (3131) 280.279876708984 > (3131) > (3131) 40 > (3131) C > (3131) 3 > (3131) MyriaScreenII > (3131) http://myriascreen.com/ > (3131) c12c(C(C(C2=O)(CC(=O)c2ccccc2)O)=O)cccc1 > (3131) 2-hydroxy-2-(2-oxo-2-phenylethyl)-2-hydrocyclopenta[1,2-a]benzene-1,3-dione > (3131) 4 > (3131) 4 > (3131) 3 > (3131) -3.4660758972168 > (3131) 0.880390882492065 > (3131) 4 > (3131) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 N 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 N 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 S 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 2.1700 -2.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.7500 0.0000 C 0 0 0 0 0 0 3.9000 -2.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 M END > (3132) R668230 > (3132) C14H16N2OS > (3132) 260.359924316406 > (3132) > (3132) 40 > (3132) D > (3132) 3 > (3132) MyriaScreenII > (3132) http://myriascreen.com/ > (3132) c1c(nc(nc1C)SCc1ccc(cc1C)C)O > (3132) 2-[(2,4-dimethylphenyl)methylthio]-6-methylpyrimidin-4-ol > (3132) 3 > (3132) 4 > (3132) 4 > (3132) -4.14638900756836 > (3132) 3.4206235408783 > (3132) 1 > (3132) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 -1.7000 0.0000 N 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 O 0 0 0 0 0 0 2.5200 1.7000 0.0000 C 0 0 0 0 0 0 3.3600 -1.7000 0.0000 O 0 0 0 0 0 0 4.2000 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 O 0 0 0 0 0 0 -3.3600 -1.7000 0.0000 C 0 0 0 0 0 0 -4.2000 -1.2100 0.0000 C 0 0 0 0 0 0 -4.2000 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3600 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 1 0 15 16 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (3133) R668354 > (3133) C17H15NO3 > (3133) 281.31103515625 > (3133) > (3133) 40 > (3133) E > (3133) 3 > (3133) MyriaScreenII > (3133) http://myriascreen.com/ > (3133) c1/2c(N=C(C2=C\c2ccc(cc2OC)OC)O)cccc1 > (3133) 3-[(2,4-dimethoxyphenyl)methylene]indol-2-ol > (3133) 4 > (3133) 4 > (3133) 4 > (3133) -4.48091316223145 > (3133) 4.34105968475342 > (3133) 3 > (3133) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -4.7600 -0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 -1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 N 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 1.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 1.5000 0.0000 N 0 0 0 0 0 0 4.7600 1.0000 0.0000 C 0 0 0 0 0 0 5.6300 1.5000 0.0000 C 0 0 0 0 0 0 5.6300 2.5000 0.0000 O 0 0 0 0 0 0 4.7600 3.0000 0.0000 C 0 0 0 0 0 0 3.9000 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 O 0 0 0 0 0 0 -3.9000 -3.0000 0.0000 C 0 0 0 0 0 0 -5.6300 0.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 3 4 2 0 3 24 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 23 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (3134) R672793 > (3134) C20H24N2O3 > (3134) 340.422241210938 > (3134) > (3134) 40 > (3134) F > (3134) 3 > (3134) MyriaScreenII > (3134) http://myriascreen.com/ > (3134) c1(cc(cc(c1)OCC(Nc1ccc(cc1)N1CCOCC1)=O)C)C > (3134) 2-(3,5-dimethylphenoxy)-N-(4-morpholin-4-ylphenyl)acetamide > (3134) 5 > (3134) 4 > (3134) 2 > (3134) -4.65725708007813 > (3134) 3.66942191123962 > (3134) 3 > (3134) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.0600 -1.7600 0.0000 O 0 0 0 0 0 0 -1.9000 -1.2700 0.0000 N 0 0 0 0 0 0 -1.9000 -0.3000 0.0000 C 0 0 0 0 0 0 -0.2200 -0.3000 0.0000 C 0 0 0 0 0 0 -0.2300 -1.2700 0.0000 C 0 0 0 0 0 0 0.6100 -1.7600 0.0000 C 0 0 0 0 0 0 0.6200 0.1900 0.0000 C 0 0 0 0 0 0 1.4600 -0.3000 0.0000 N 0 0 0 0 0 0 2.3000 0.1900 0.0000 C 0 0 0 0 0 0 2.3000 1.1600 0.0000 C 0 0 0 0 0 0 3.0700 1.7600 0.0000 C 0 0 0 0 0 0 4.0100 1.5400 0.0000 C 0 0 0 0 0 0 4.4300 0.6600 0.0000 C 0 0 0 0 0 0 4.0000 -0.2100 0.0000 C 0 0 0 0 0 0 3.0600 -0.4200 0.0000 C 0 0 0 0 0 0 0.6200 1.1600 0.0000 O 0 0 0 0 0 0 -2.7500 0.1900 0.0000 C 0 0 0 0 0 0 -3.5900 -0.3000 0.0000 C 0 0 0 0 0 0 -4.4300 0.1900 0.0000 C 0 0 0 0 0 0 -4.4300 1.1600 0.0000 C 0 0 0 0 0 0 -3.5900 1.6400 0.0000 C 0 0 0 0 0 0 -2.7500 1.1600 0.0000 C 0 0 0 0 0 0 -3.5900 -1.2700 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 17 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 1 0 9 15 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 23 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (3135) R674281 > (3135) C18H21ClN2O2 > (3135) 332.829711914063 > (3135) > (3135) 40 > (3135) G > (3135) 3 > (3135) MyriaScreenII > (3135) http://myriascreen.com/ > (3135) o1nc(c(c1C)C(NC1CCCCCC1)=O)c1c(cccc1)Cl > (3135) [3-(2-chlorophenyl)-5-methylisoxazol-4-yl]-N-cycloheptylcarboxamide > (3135) 4 > (3135) 4 > (3135) 3 > (3135) -4.97102069854736 > (3135) 5.19435358047485 > (3135) 2 > (3135) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -2.4700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.4700 -1.1900 0.0000 C 0 0 0 0 0 0 -1.6500 -1.6600 0.0000 N 0 0 0 0 0 0 -0.8200 -1.1900 0.0000 C 0 0 0 0 0 0 -0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8200 -0.2400 0.0000 S 0 0 0 0 0 0 1.6500 0.2400 0.0000 C 0 0 0 0 0 0 2.4700 -0.2400 0.0000 S 0 0 0 0 0 0 1.6500 1.1900 0.0000 N 0 0 0 0 0 0 0.0000 1.1900 0.0000 C 0 0 0 0 0 0 -0.8200 1.6600 0.0000 O 0 0 0 0 0 0 2.4700 1.6600 0.0000 C 0 0 0 0 0 0 3.2900 1.1900 0.0000 C 0 0 0 0 0 0 4.1200 1.6600 0.0000 C 0 0 0 0 0 0 4.1200 2.6100 0.0000 C 0 0 0 0 0 0 3.2900 3.0900 0.0000 C 0 0 0 0 0 0 2.4700 2.6100 0.0000 C 0 0 0 0 0 0 0.0000 -1.6600 0.0000 O 0 0 0 0 0 0 -1.6500 -2.6100 0.0000 C 0 0 0 0 0 0 -2.4700 -3.0900 0.0000 C 0 0 0 0 0 0 -3.2900 -1.6600 0.0000 C 0 0 0 0 0 0 -4.1200 -1.1900 0.0000 C 0 0 0 0 0 0 -4.1200 -0.2400 0.0000 C 0 0 0 0 0 0 -3.2900 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (3136) R674427 > (3136) C19H14N2O2S2 > (3136) 366.464447021484 > (3136) > (3136) 40 > (3136) H > (3136) 3 > (3136) MyriaScreenII > (3136) http://myriascreen.com/ > (3136) c1/2c(N(C(C2=C2\SC(=S)N(C2=O)c2ccccc2)=O)CC)cccc1 > (3136) 5-(1-ethyl-2-oxobenzo[d]azolin-3-ylidene)-3-phenyl-2-thioxo-1,3-thiazolidin-4- one > (3136) 4 > (3136) 4 > (3136) 1 > (3136) -4.86703538894653 > (3136) 3.82236409187317 > (3136) 2 > (3136) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.4200 1.2000 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 S 0 0 0 0 0 0 1.2500 0.2400 0.0000 C 0 0 0 0 0 0 1.2500 1.2000 0.0000 N 0 0 0 0 0 0 2.0800 1.6900 0.0000 C 0 0 0 0 0 0 2.9200 1.2000 0.0000 C 0 0 0 0 0 0 2.0800 -0.2400 0.0000 C 0 0 0 0 0 0 2.0800 -1.2000 0.0000 C 0 0 0 0 0 0 2.9200 -1.6900 0.0000 C 0 0 0 0 0 0 3.7500 -1.2000 0.0000 C 0 0 0 0 0 0 1.2500 -1.6900 0.0000 S 0 0 0 0 0 0 -1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0800 0.2400 0.0000 C 0 0 0 0 0 0 -2.0800 1.2000 0.0000 C 0 0 0 0 0 0 -1.2500 1.6900 0.0000 C 0 0 0 0 0 0 -2.9200 1.6900 0.0000 O 0 0 0 0 0 0 -3.7500 1.2000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 11 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 M END > (3137) R675547 > (3137) C14H17NOS2 > (3137) 279.427124023438 > (3137) > (3137) 40 > (3137) A > (3137) 4 > (3137) MyriaScreenII > (3137) http://myriascreen.com/ > (3137) c12c(s\c(n2CC)=C/C(CC)=S)ccc(c1)OC > (3137) 1-(3-ethyl-5-methoxy-3-hydrobenzothiazol-2-ylidene)butane-2-thione > (3137) 2 > (3137) 4 > (3137) 4 > (3137) -4.36458110809326 > (3137) 3.48426675796509 > (3137) 1 > (3137) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8300 0.2400 0.0000 C 0 0 0 0 0 0 1.6600 -0.2400 0.0000 O 0 0 0 0 0 0 2.4900 0.2400 0.0000 C 0 0 0 0 0 0 2.4900 1.2000 0.0000 N 0 0 0 0 0 0 0.8300 1.2000 0.0000 C 0 0 0 0 0 0 0.0000 1.6800 0.0000 O 0 0 0 0 0 0 3.3200 1.6800 0.0000 C 0 0 0 0 0 0 3.3200 -0.2400 0.0000 S 0 0 0 0 0 0 -1.6600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.4900 0.2400 0.0000 C 0 0 0 0 0 0 -3.3200 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3200 -1.2000 0.0000 C 0 0 0 0 0 0 -2.4900 -1.6800 0.0000 C 0 0 0 0 0 0 -1.6600 -1.2000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 1 0 6 9 1 0 7 8 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (3138) R675709 > (3138) C11H10N2O2S > (3138) 234.278686523438 > (3138) > (3138) 40 > (3138) B > (3138) 4 > (3138) MyriaScreenII > (3138) http://myriascreen.com/ > (3138) N(\C=C1\OC(N(C1=O)C)=S)c1ccccc1 > (3138) 3-methyl-5-[(phenylamino)methylene]-2-thioxo-1,3-oxazolidin-4-one > (3138) 4 > (3138) 4 > (3138) 0 > (3138) -3.05158042907715 > (3138) 0.327885627746582 > (3138) 2 > (3138) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.7200 0.0000 N 0 0 0 0 0 0 -2.0900 1.2100 0.0000 N 0 0 0 0 0 0 -2.0900 2.1700 0.0000 N 0 0 0 0 0 0 -0.4100 2.1700 0.0000 N 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4100 0.7200 0.0000 C 0 0 0 0 0 0 1.2500 1.2000 0.0000 C 0 0 0 0 0 0 2.0900 0.7200 0.0000 C 0 0 0 0 0 0 2.0800 -0.2500 0.0000 C 0 0 0 0 0 0 1.2500 -0.7300 0.0000 C 0 0 0 0 0 0 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 0.1100 -0.4200 0.0000 F 0 0 0 0 0 0 -1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -0.7200 0.0000 C 0 0 0 0 0 0 -0.4100 -1.6900 0.0000 C 0 0 0 0 0 0 -1.2400 -2.1700 0.0000 C 0 0 0 0 0 0 -2.0800 -1.6900 0.0000 C 0 0 0 0 0 0 -2.0800 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (3139) R675741 > (3139) C13H9FN4 > (3139) 240.239822387695 > (3139) > (3139) 40 > (3139) C > (3139) 4 > (3139) MyriaScreenII > (3139) http://myriascreen.com/ > (3139) n1(nnnc1c1ccccc1F)c1ccccc1 > (3139) 5-(2-fluorophenyl)-1-phenyl-1,2,3,4-tetraazole > (3139) 4 > (3139) 4 > (3139) 1 > (3139) -4.15192651748657 > (3139) 3.65780329704285 > (3139) 0 > (3139) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.6900 0.0000 O 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 N 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -1.2100 0.0000 N 0 0 0 0 0 0 1.6600 -1.6900 0.0000 O 0 0 0 0 0 0 1.6700 0.2400 0.0000 C 0 0 0 0 0 0 2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 3.3400 0.2400 0.0000 C 0 0 0 0 0 0 3.3400 1.2100 0.0000 C 0 0 0 0 0 0 2.5100 1.6900 0.0000 C 0 0 0 0 0 0 1.6700 1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3400 0.2400 0.0000 C 0 0 0 0 0 0 -3.3400 1.2100 0.0000 C 0 0 0 0 0 0 -2.5100 1.6900 0.0000 C 0 0 0 0 0 0 -1.6700 1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 13 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M CHG 2 5 1 6 -1 M END > (3140) R676055 > (3140) C14H10N2O2 > (3140) 238.245681762695 > (3140) > (3140) 40 > (3140) D > (3140) 4 > (3140) MyriaScreenII > (3140) http://myriascreen.com/ > (3140) o1nc(c([n+]1[O-])c1ccccc1)c1ccccc1 > (3140) 3,4-diphenyl-1,2,5-oxadiazol-2-ol > (3140) 4 > (3140) 4 > (3140) 0 > (3140) -4.24927759170532 > (3140) 4.04215621948242 > (3140) 2 > (3140) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 O 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (3141) R676187 > (3141) C14H25NO > (3141) 223.358642578125 > (3141) > (3141) 40 > (3141) E > (3141) 4 > (3141) MyriaScreenII > (3141) http://myriascreen.com/ > (3141) C(NCC1CCCCC1)(=O)C1CCCCC1 > (3141) cyclohexyl-N-(cyclohexylmethyl)carboxamide > (3141) 2 > (3141) 4 > (3141) 3 > (3141) -4.68377304077148 > (3141) 5.54467535018921 > (3141) 1 > (3141) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -3.9000 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 1.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (3142) R676276 > (3142) C13H19N3O > (3142) 233.3134765625 > (3142) > (3142) 40 > (3142) F > (3142) 4 > (3142) MyriaScreenII > (3142) http://myriascreen.com/ > (3142) C1CCC(CC1)NC(NCc1ccccn1)=O > (3142) N-cyclohexyl[(2-pyridylmethyl)amino]carboxamide > (3142) 4 > (3142) 4 > (3142) 3 > (3142) -3.80510258674622 > (3142) 2.83715009689331 > (3142) 1 > (3142) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 0.4300 0.2500 0.0000 S 0 0 0 0 0 0 0.4300 1.2500 0.0000 O 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 O 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 Cl 0 0 0 0 0 0 -3.9000 1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 17 2 0 2 3 1 0 3 4 2 0 3 5 1 0 3 12 2 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 16 18 1 0 M END > (3143) R676985 > (3143) C14H14ClNO2S > (3143) 295.789398193359 > (3143) > (3143) 40 > (3143) G > (3143) 4 > (3143) MyriaScreenII > (3143) http://myriascreen.com/ > (3143) c1(NS(=O)(c2ccc(cc2)C)=O)ccc(c(c1)Cl)C > (3143) (3-chloro-4-methylphenyl)[(4-methylphenyl)sulfonyl]amine > (3143) 3 > (3143) 4 > (3143) 0 > (3143) -4.65518426895142 > (3143) 4.7709813117981 > (3143) 2 > (3143) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 N 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 N 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (3144) R676993 > (3144) C13H26N4O > (3144) 254.375793457031 > (3144) > (3144) 40 > (3144) H > (3144) 4 > (3144) MyriaScreenII > (3144) http://myriascreen.com/ > (3144) N(C(=O)NC1CCCCC1)CCN1CCNCC1 > (3144) (cyclohexylamino)-N-(2-piperazinylethyl)carboxamide > (3144) 5 > (3144) 4 > (3144) 3 > (3144) -3.52566576004028 > (3144) 1.72689032554626 > (3144) 1 > (3144) 3 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 N 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 O 0 0 0 0 0 0 -0.4300 1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 7 12 2 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > (3145) R677264 > (3145) C9H17NO2 > (3145) 171.239517211914 > (3145) > (3145) 40 > (3145) A > (3145) 5 > (3145) MyriaScreenII > (3145) http://myriascreen.com/ > (3145) C1CCC(CC1)C(NCCO)=O > (3145) cyclohexyl-N-(2-hydroxyethyl)carboxamide > (3145) 3 > (3145) 4 > (3145) 4 > (3145) -3.18199801445007 > (3145) 1.8621723651886 > (3145) 2 > (3145) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 O 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 O 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.7500 0.0000 O 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 13 1 0 1 15 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 13 14 1 0 M END > (3146) R677272 > (3146) C11H21NO3 > (3146) 215.292678833008 > (3146) > (3146) 40 > (3146) B > (3146) 5 > (3146) MyriaScreenII > (3146) http://myriascreen.com/ > (3146) C(NC(=O)C1CCCCC1)(CO)(CO)C > (3146) cyclohexyl-N-[2-hydroxy-1-(hydroxymethyl)-isopropyl]carboxamide > (3146) 4 > (3146) 4 > (3146) 6 > (3146) -3.21972703933716 > (3146) 1.56046342849731 > (3146) 3 > (3146) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 O 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 18 1 0 2 3 1 0 3 4 1 0 3 13 2 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (3147) R677396 > (3147) C15H22N2O > (3147) 246.352554321289 > (3147) > (3147) 40 > (3147) C > (3147) 5 > (3147) MyriaScreenII > (3147) http://myriascreen.com/ > (3147) C1(NC(NC(C)c2ccccc2)=O)CCCCC1 > (3147) N-cyclohexyl[(phenylethyl)amino]carboxamide > (3147) 3 > (3147) 4 > (3147) 2 > (3147) -4.56695318222046 > (3147) 5.08190488815308 > (3147) 1 > (3147) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 22 0 0 0 0 0 0 0 0999 V2000 -4.3300 1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 S 0 0 0 0 0 0 -0.8700 0.2500 0.0000 N 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 N 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 O 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 O 0 0 0 0 0 0 -1.7300 0.7500 0.0000 O 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 N 0 0 0 0 0 0 -4.3300 -1.7500 0.0000 O 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 20 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 18 2 0 7 19 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 1 0 20 21 2 0 20 22 1 0 M CHG 2 20 1 22 -1 M END > (3148) R677779 > (3148) C13H19N3O5S > (3148) 329.377075195313 > (3148) > (3148) 40 > (3148) D > (3148) 5 > (3148) MyriaScreenII > (3148) http://myriascreen.com/ > (3148) c1cc(c(cc1)S(NCCC(N(CC)CC)=O)(=O)=O)[N+](=O)[O-] > (3148) N,N-diethyl-3-{[(2-nitrophenyl)sulfonyl]amino}propanamide > (3148) 8 > (3148) 4 > (3148) 6 > (3148) -3.8762514591217 > (3148) 1.75360488891602 > (3148) 5 > (3148) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 S 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 0.8400 1.6900 0.0000 Cl 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 N 0 0 0 0 0 0 2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 3.3500 0.2400 0.0000 C 0 0 0 0 0 0 4.1900 -0.2400 0.0000 C 0 0 0 0 0 0 4.1900 -1.2100 0.0000 C 0 0 0 0 0 0 3.3500 -1.6900 0.0000 C 0 0 0 0 0 0 2.5100 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -1.2100 0.0000 O 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3500 0.2400 0.0000 C 0 0 0 0 0 0 -3.3500 1.2100 0.0000 C 0 0 0 0 0 0 -2.5100 1.6900 0.0000 C 0 0 0 0 0 0 -4.1900 -0.2400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 15 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (3149) R678376 > (3149) C15H9Cl2NOS > (3149) 322.213989257813 > (3149) > (3149) 40 > (3149) E > (3149) 5 > (3149) MyriaScreenII > (3149) http://myriascreen.com/ > (3149) c12c(sc(c2Cl)C(Nc2ccccc2)=O)cc(cc1)Cl > (3149) (3,6-dichlorobenzo[b]thiophen-2-yl)-N-benzamide > (3149) 2 > (3149) 4 > (3149) 1 > (3149) -4.87960290908813 > (3149) 5.30344581604004 > (3149) 1 > (3149) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.5200 0.7300 0.0000 C 0 0 0 0 0 0 -2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 S 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 0.0000 1.2100 0.0000 Cl 0 0 0 0 0 0 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 3.3600 -0.7300 0.0000 C 0 0 0 0 0 0 3.3600 -1.7000 0.0000 C 0 0 0 0 0 0 2.5200 -2.1800 0.0000 C 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 4.2000 -2.1800 0.0000 Cl 0 0 0 0 0 0 0.0000 -1.7000 0.0000 O 0 0 0 0 0 0 -3.3600 -0.7300 0.0000 C 0 0 0 0 0 0 -4.2000 -0.2400 0.0000 C 0 0 0 0 0 0 -4.2000 0.7300 0.0000 C 0 0 0 0 0 0 -3.3600 1.2100 0.0000 C 0 0 0 0 0 0 -3.3600 2.1800 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (3150) R678457 > (3150) C15H8Cl3NOS > (3150) 356.658752441406 > (3150) > (3150) 40 > (3150) F > (3150) 5 > (3150) MyriaScreenII > (3150) http://myriascreen.com/ > (3150) c12c(sc(c2Cl)C(Nc2ccc(cc2)Cl)=O)cccc1Cl > (3150) (3,4-dichlorobenzo[b]thiophen-2-yl)-N-(4-chlorophenyl)carboxamide > (3150) 2 > (3150) 4 > (3150) 1 > (3150) -5.08889722824097 > (3150) 5.7245831489563 > (3150) 1 > (3150) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.5300 0.4900 0.0000 N 0 0 0 0 0 0 -3.3800 0.9800 0.0000 C 0 0 0 0 0 0 -3.3800 1.9500 0.0000 C 0 0 0 0 0 0 -1.6900 1.9500 0.0000 C 0 0 0 0 0 0 -1.7000 0.9800 0.0000 C 0 0 0 0 0 0 -0.8500 0.4900 0.0000 O 0 0 0 0 0 0 -0.8400 2.4400 0.0000 N 0 0 0 0 0 0 0.0000 1.9500 0.0000 C 0 0 0 0 0 0 0.0000 0.9800 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 C 0 0 0 0 0 0 1.6900 0.9800 0.0000 C 0 0 0 0 0 0 1.6900 1.9500 0.0000 C 0 0 0 0 0 0 0.8400 2.4400 0.0000 C 0 0 0 0 0 0 2.5300 0.4900 0.0000 N 0 0 0 0 0 0 2.5300 -0.4900 0.0000 C 0 0 0 0 0 0 3.3800 -0.9800 0.0000 C 0 0 0 0 0 0 4.2200 -0.4900 0.0000 O 0 0 0 0 0 0 4.2200 0.4900 0.0000 C 0 0 0 0 0 0 3.3800 0.9800 0.0000 C 0 0 0 0 0 0 -4.2200 0.4900 0.0000 O 0 0 0 0 0 0 -2.5300 -0.4900 0.0000 C 0 0 0 0 0 0 -3.3800 -0.9800 0.0000 C 0 0 0 0 0 0 -3.3800 -1.9500 0.0000 C 0 0 0 0 0 0 -2.5300 -2.4400 0.0000 C 0 0 0 0 0 0 -1.6900 -1.9500 0.0000 C 0 0 0 0 0 0 -1.6900 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 1 0 2 20 2 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (3151) R678937 > (3151) C20H21N3O3 > (3151) 351.405151367188 > (3151) > (3151) 40 > (3151) G > (3151) 5 > (3151) MyriaScreenII > (3151) http://myriascreen.com/ > (3151) N1(C(CC(C1=O)Nc1ccc(cc1)N1CCOCC1)=O)c1ccccc1 > (3151) 3-[(4-morpholin-4-ylphenyl)amino]-1-phenylazolidine-2,5-dione > (3151) 6 > (3151) 4 > (3151) 1 > (3151) -3.76771068572998 > (3151) 0.40105465054512 > (3151) 3 > (3151) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -3.7700 -1.7600 0.0000 S 0 0 0 0 0 0 -4.6100 -1.2700 0.0000 C 0 0 0 0 0 0 -4.6100 -0.3100 0.0000 C 0 0 0 0 0 0 -2.9300 -0.3100 0.0000 C 0 0 0 0 0 0 -2.9400 -1.2700 0.0000 C 0 0 0 0 0 0 -2.1000 0.1800 0.0000 N 0 0 0 0 0 0 -1.2600 -0.3100 0.0000 C 0 0 0 0 0 0 -0.4200 0.1800 0.0000 S 0 0 0 0 0 0 0.4200 -0.3100 0.0000 C 0 0 0 0 0 0 1.2600 0.1800 0.0000 C 0 0 0 0 0 0 2.1000 -0.3100 0.0000 C 0 0 0 0 0 0 2.9300 0.1800 0.0000 C 0 0 0 0 0 0 2.9300 1.1500 0.0000 C 0 0 0 0 0 0 2.1000 1.6300 0.0000 C 0 0 0 0 0 0 1.2600 1.1500 0.0000 C 0 0 0 0 0 0 3.7700 1.6300 0.0000 N 0 0 0 0 0 0 4.6100 1.1500 0.0000 O 0 0 0 0 0 0 3.7700 2.6000 0.0000 O 0 0 0 0 0 0 -1.2600 -1.2700 0.0000 S 0 0 0 0 0 0 -4.2600 -2.6000 0.0000 O 0 0 0 0 0 0 -3.2900 -2.6000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 2 0 1 21 2 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 19 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 16 18 2 0 M CHG 2 16 1 17 -1 M END > (3152) R679259 > (3152) C12H14N2O4S3 > (3152) 346.452239990234 > (3152) > (3152) 40 > (3152) H > (3152) 5 > (3152) MyriaScreenII > (3152) http://myriascreen.com/ > (3152) S1(CCC(C1)NC(SCc1ccc(cc1)[N+]([O-])=O)=S)(=O)=O > (3152) 3-({[(4-nitrophenyl)methylthio]thioxomethyl}amino)thiolane-1,1-dione > (3152) 6 > (3152) 4 > (3152) 3 > (3152) -3.77598810195923 > (3152) 1.42082977294922 > (3152) 4 > (3152) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 38 0 0 0 0 0 0 0 0999 V2000 -1.6400 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6400 -1.1800 0.0000 C 0 0 0 0 0 0 -0.8200 -1.6500 0.0000 C 0 0 0 0 0 0 0.0000 -1.1800 0.0000 N 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8200 0.2400 0.0000 N 0 0 0 0 0 0 0.8200 1.1800 0.0000 C 0 0 0 0 0 0 1.6400 1.6500 0.0000 C 0 0 0 0 0 0 0.8200 3.0700 0.0000 C 0 0 0 0 0 0 0.0000 2.6000 0.0000 C 0 0 0 0 0 0 0.0000 1.6500 0.0000 S 0 0 0 0 0 0 -0.8200 3.0700 0.0000 C 0 0 0 0 0 0 -0.8200 4.0200 0.0000 C 0 0 0 0 0 0 0.0000 4.4900 0.0000 C 0 0 0 0 0 0 0.8200 4.0200 0.0000 C 0 0 0 0 0 0 2.4600 1.1800 0.0000 C 0 0 0 0 0 0 3.2700 1.6500 0.0000 N 0 0 0 0 0 0 -0.8200 -2.6000 0.0000 N 0 0 0 0 0 0 0.0000 -3.0700 0.0000 C 0 0 0 0 0 0 0.0000 -4.0200 0.0000 C 0 0 0 0 0 0 1.6400 -4.0200 0.0000 C 0 0 0 0 0 0 1.6400 -3.0700 0.0000 C 0 0 0 0 0 0 0.8200 -2.6000 0.0000 S 0 0 0 0 0 0 2.4600 -2.6000 0.0000 C 0 0 0 0 0 0 3.2700 -3.0700 0.0000 C 0 0 0 0 0 0 3.2700 -4.0200 0.0000 C 0 0 0 0 0 0 2.4600 -4.4900 0.0000 C 0 0 0 0 0 0 -0.8200 -4.4900 0.0000 C 0 0 0 0 0 0 -1.6400 -4.0200 0.0000 N 0 0 0 0 0 0 -2.4600 -1.6500 0.0000 C 0 0 0 0 0 0 -3.2700 -1.1800 0.0000 C 0 0 0 0 0 0 -3.2700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.4600 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 33 1 0 2 3 1 0 2 30 1 0 3 4 1 0 3 18 2 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 8 16 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 3 0 18 19 1 0 19 20 2 0 19 23 1 0 20 21 1 0 20 28 1 0 21 22 2 0 21 27 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 28 29 3 0 30 31 2 0 31 32 1 0 32 33 2 0 M END > (3153) R679445 > (3153) C26H21N5S2 > (3153) 467.618438720703 > (3153) > (3153) 40 > (3153) A > (3153) 6 > (3153) MyriaScreenII > (3153) http://myriascreen.com/ > (3153) c12c(/C(N=C2Nc2c(c3c(s2)CCCC3)C#N)=N\c2c(c3c(s2)CCCC3)C#N)cccc1 > (3153) 2-({3-[(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)amino]isoindolylidene} azamethyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile > (3153) 5 > (3153) 3 > (3153) 0 > (3153) -6.57520866394043 > (3153) 8.22640895843506 > (3153) 0 > (3153) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 21 0 0 0 0 0 0 0 0999 V2000 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 S 0 0 0 0 0 0 0.0000 0.2500 0.0000 N 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 O 0 0 0 0 0 0 0.0000 -1.7500 0.0000 O 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 O 0 0 0 0 0 0 -0.8700 0.7500 0.0000 O 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 N 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 O 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 19 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 17 2 0 7 18 2 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 11 13 1 0 14 15 2 0 14 16 1 0 19 20 2 0 19 21 1 0 M CHG 2 19 1 21 -1 M END > (3154) R679658 > (3154) C12H16N2O6S > (3154) 316.334930419922 > (3154) > (3154) 40 > (3154) B > (3154) 6 > (3154) MyriaScreenII > (3154) http://myriascreen.com/ > (3154) c1cc(c(cc1)S(NC(CC(C)C)C(=O)O)(=O)=O)[N+](=O)[O-] > (3154) 4-methyl-2-{[(2-nitrophenyl)sulfonyl]amino}pentanoic acid > (3154) 8 > (3154) 4 > (3154) 6 > (3154) -3.74435520172119 > (3154) 2.34677195549011 > (3154) 6 > (3154) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.8200 0.7100 0.0000 O 0 0 0 0 0 0 -1.6300 1.1800 0.0000 C 0 0 0 0 0 0 -1.6300 2.1300 0.0000 C 0 0 0 0 0 0 0.0000 2.1300 0.0000 C 0 0 0 0 0 0 0.0000 1.1800 0.0000 C 0 0 0 0 0 0 0.8100 0.7100 0.0000 C 0 0 0 0 0 0 1.6300 1.1800 0.0000 N 0 0 0 0 0 0 2.4500 0.7000 0.0000 C 0 0 0 0 0 0 2.4500 -0.2400 0.0000 C 0 0 0 0 0 0 3.2700 -0.7100 0.0000 S 0 0 0 0 0 0 4.0900 -0.2400 0.0000 C 0 0 0 0 0 0 4.0900 0.7000 0.0000 C 0 0 0 0 0 0 2.8000 -1.5300 0.0000 O 0 0 0 0 0 0 3.7400 -1.5300 0.0000 O 0 0 0 0 0 0 -2.4500 0.7100 0.0000 C 0 0 0 0 0 0 -3.2700 1.1800 0.0000 C 0 0 0 0 0 0 -4.0900 0.7100 0.0000 C 0 0 0 0 0 0 -4.0900 -0.2400 0.0000 C 0 0 0 0 0 0 -3.2700 -0.7100 0.0000 C 0 0 0 0 0 0 -2.4500 -0.2400 0.0000 C 0 0 0 0 0 0 -3.2700 -1.6500 0.0000 N 0 0 0 0 0 0 -4.0900 -2.1300 0.0000 O 0 0 0 0 0 0 -2.4500 -2.1300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 10 13 2 0 10 14 2 0 11 12 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 21 23 1 0 M CHG 2 21 1 23 -1 M END > (3155) R680133 > (3155) C15H14N2O5S > (3155) 334.352630615234 > (3155) > (3155) 40 > (3155) C > (3155) 6 > (3155) MyriaScreenII > (3155) http://myriascreen.com/ > (3155) o1c(ccc1/C=N\C1CS(CC1)(=O)=O)c1cccc(c1)[N+](=O)[O-] > (3155) 3-{(1E)-2-[5-(3-nitrophenyl)(2-furyl)]-1-azavinyl}thiolane-1,1-dione > (3155) 7 > (3155) 4 > (3155) 3 > (3155) -3.87631177902222 > (3155) 1.56294023990631 > (3155) 5 > (3155) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.9400 1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 S 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 1.7000 0.0000 Cl 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 N 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 2.1000 0.2400 0.0000 C 0 0 0 0 0 0 2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 3.7800 -1.7000 0.0000 C 0 0 0 0 0 0 4.6200 -1.2100 0.0000 C 0 0 0 0 0 0 4.6200 -0.2400 0.0000 C 0 0 0 0 0 0 3.7800 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 O 0 0 0 0 0 0 -3.7800 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6200 0.2400 0.0000 C 0 0 0 0 0 0 -4.6200 1.2100 0.0000 C 0 0 0 0 0 0 -3.7800 1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 17 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (3156) R681202 > (3156) C17H14ClNOS > (3156) 315.822998046875 > (3156) > (3156) 40 > (3156) D > (3156) 6 > (3156) MyriaScreenII > (3156) http://myriascreen.com/ > (3156) c12c(sc(c2Cl)C(NCCc2ccccc2)=O)cccc1 > (3156) (3-chlorobenzo[b]thiophen-2-yl)-N-(2-phenylethyl)carboxamide > (3156) 2 > (3156) 4 > (3156) 3 > (3156) -5.03174352645874 > (3156) 5.42150926589966 > (3156) 1 > (3156) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.5100 1.2100 0.0000 C 0 0 0 0 0 0 -2.5100 0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 S 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 1.6900 0.0000 Cl 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 2.5100 -1.6900 0.0000 C 0 0 0 0 0 0 3.3500 -1.2100 0.0000 C 0 0 0 0 0 0 3.3500 -0.2400 0.0000 C 0 0 0 0 0 0 2.5100 0.2400 0.0000 C 0 0 0 0 0 0 4.1900 -1.6900 0.0000 Cl 0 0 0 0 0 0 0.0000 -1.2100 0.0000 O 0 0 0 0 0 0 -3.3500 -0.2400 0.0000 C 0 0 0 0 0 0 -4.1900 0.2400 0.0000 C 0 0 0 0 0 0 -4.1900 1.2100 0.0000 C 0 0 0 0 0 0 -3.3500 1.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (3157) R681237 > (3157) C15H9Cl2NOS > (3157) 322.213989257813 > (3157) > (3157) 40 > (3157) E > (3157) 6 > (3157) MyriaScreenII > (3157) http://myriascreen.com/ > (3157) c12c(sc(c2Cl)C(Nc2ccc(cc2)Cl)=O)cccc1 > (3157) (3-chlorobenzo[b]thiophen-2-yl)-N-(4-chlorophenyl)carboxamide > (3157) 2 > (3157) 4 > (3157) 1 > (3157) -4.85642766952515 > (3157) 5.22094917297363 > (3157) 1 > (3157) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 S 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 1.6900 0.0000 Cl 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 N 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 2.9300 -1.6900 0.0000 C 0 0 0 0 0 0 3.7700 -1.2100 0.0000 C 0 0 0 0 0 0 3.7700 -0.2400 0.0000 C 0 0 0 0 0 0 2.9300 0.2400 0.0000 C 0 0 0 0 0 0 2.9300 1.2100 0.0000 Cl 0 0 0 0 0 0 0.4200 -1.2100 0.0000 O 0 0 0 0 0 0 -2.9300 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7700 0.2400 0.0000 C 0 0 0 0 0 0 -3.7700 1.2100 0.0000 C 0 0 0 0 0 0 -2.9300 1.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (3158) R681245 > (3158) C15H9Cl2NOS > (3158) 322.213989257813 > (3158) > (3158) 40 > (3158) F > (3158) 6 > (3158) MyriaScreenII > (3158) http://myriascreen.com/ > (3158) c12c(sc(c2Cl)C(Nc2ccccc2Cl)=O)cccc1 > (3158) (3-chlorobenzo[b]thiophen-2-yl)-N-(2-chlorophenyl)carboxamide > (3158) 2 > (3158) 4 > (3158) 1 > (3158) -4.83265495300293 > (3158) 5.15126323699951 > (3158) 1 > (3158) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -2.4300 0.9300 0.0000 C 0 0 0 0 0 0 -2.4300 0.0000 0.0000 C 0 0 0 0 0 0 -1.6200 -0.4700 0.0000 S 0 0 0 0 0 0 -0.8100 0.0000 0.0000 C 0 0 0 0 0 0 -0.8100 0.9300 0.0000 C 0 0 0 0 0 0 0.0000 1.4000 0.0000 Cl 0 0 0 0 0 0 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 0.8100 0.0000 0.0000 N 0 0 0 0 0 0 1.6200 -0.4700 0.0000 C 0 0 0 0 0 0 2.4300 0.0000 0.0000 C 0 0 0 0 0 0 3.2400 -0.4700 0.0000 O 0 0 0 0 0 0 4.0500 0.0000 0.0000 C 0 0 0 0 0 0 4.0500 0.9300 0.0000 C 0 0 0 0 0 0 2.4300 0.9300 0.0000 C 0 0 0 0 0 0 0.0000 -1.4000 0.0000 O 0 0 0 0 0 0 -3.2400 -0.4700 0.0000 C 0 0 0 0 0 0 -4.0500 0.0000 0.0000 C 0 0 0 0 0 0 -4.0500 0.9300 0.0000 C 0 0 0 0 0 0 -3.2400 1.4000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 15 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 1 0 13 14 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (3159) R681334 > (3159) C14H14ClNO2S > (3159) 295.789398193359 > (3159) > (3159) 40 > (3159) G > (3159) 6 > (3159) MyriaScreenII > (3159) http://myriascreen.com/ > (3159) c12c(sc(c2Cl)C(NCC2OCCC2)=O)cccc1 > (3159) (3-chlorobenzo[b]thiophen-2-yl)-N-(oxolan-2-ylmethyl)carboxamide > (3159) 3 > (3159) 4 > (3159) 3 > (3159) -4.30639410018921 > (3159) 3.53688097000122 > (3159) 2 > (3159) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -1.0800 0.1100 0.0000 N 0 0 0 0 0 0 -1.9100 0.5900 0.0000 C 0 0 0 0 0 0 -1.9100 1.5500 0.0000 N 0 0 0 0 0 0 -0.2400 1.5500 0.0000 N 0 0 0 0 0 0 -0.2500 0.5900 0.0000 C 0 0 0 0 0 0 0.5800 0.1000 0.0000 C 0 0 0 0 0 0 0.5800 -0.8600 0.0000 C 0 0 0 0 0 0 1.4200 -1.3400 0.0000 C 0 0 0 0 0 0 2.2500 -0.8600 0.0000 C 0 0 0 0 0 0 2.2500 0.1000 0.0000 C 0 0 0 0 0 0 1.4200 0.5900 0.0000 C 0 0 0 0 0 0 3.0900 0.5900 0.0000 Br 0 0 0 0 0 0 -2.8100 0.2300 0.0000 C 0 0 0 0 0 0 -3.0900 -0.6900 0.0000 C 0 0 0 0 0 0 -2.5400 -1.4800 0.0000 C 0 0 0 0 0 0 -1.5800 -1.5500 0.0000 C 0 0 0 0 0 0 -0.9300 -0.8400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 2 13 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (3160) R683566 > (3160) C13H14BrN3 > (3160) 292.178375244141 > (3160) > (3160) 40 > (3160) H > (3160) 6 > (3160) MyriaScreenII > (3160) http://myriascreen.com/ > (3160) n12c(nnc1c1cccc(c1)Br)CCCCC2 > (3160) 3-(3-bromophenyl)-5H,6H,7H,8H,9H-1,2,4-triazolo[4,3-a]azaperhydroepine > (3160) 3 > (3160) 4 > (3160) 1 > (3160) -4.48411846160889 > (3160) 4.46811532974243 > (3160) 0 > (3160) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.3100 2.4900 0.0000 C 0 0 0 0 0 0 -1.3100 3.4900 0.0000 C 0 0 0 0 0 0 -0.4500 4.0000 0.0000 N 0 0 0 0 0 0 0.4200 3.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.4900 0.0000 C 0 0 0 0 0 0 -0.4400 2.0000 0.0000 N 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 O 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 0.4400 -2.5000 0.0000 C 0 0 0 0 0 0 0.4500 -3.5000 0.0000 C 0 0 0 0 0 0 1.3100 -4.0000 0.0000 C 0 0 0 0 0 0 2.1800 -3.5000 0.0000 C 0 0 0 0 0 0 2.1800 -2.5000 0.0000 C 0 0 0 0 0 0 -0.4200 -3.9900 0.0000 Cl 0 0 0 0 0 0 3.0300 1.0100 0.0000 O 0 0 0 0 0 0 1.2900 4.0000 0.0000 O 0 0 0 0 0 0 -2.1700 3.9900 0.0000 C 0 0 0 0 0 0 -3.0300 3.4900 0.0000 C 0 0 0 0 0 0 -3.0300 2.4900 0.0000 C 0 0 0 0 0 0 -2.1700 1.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 2 0 2 3 1 0 2 21 2 0 3 4 2 0 4 5 1 0 4 20 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (3161) ST076033 > (3161) C18H15ClN2O3 > (3161) 342.781494140625 > (3161) > (3161) 40 > (3161) A > (3161) 7 > (3161) MyriaScreenII > (3161) http://myriascreen.com/ > (3161) c12c(nc(O)c(n1)CCC(OCc1cc(ccc1)Cl)=O)cccc2 > (3161) (3-chlorophenyl)methyl 3-(3-hydroxyquinoxalin-2-yl)propanoate > (3161) 5 > (3161) 4 > (3161) 7 > (3161) -4.61280536651611 > (3161) 3.9130597114563 > (3161) 3 > (3161) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.9900 -1.2400 0.0000 C 0 0 0 0 0 0 -0.9800 -1.0100 0.0000 C 0 0 0 0 0 0 -0.6700 -0.0900 0.0000 C 0 0 0 0 0 0 0.3200 -0.0900 0.0000 N 0 0 0 0 0 0 0.9400 0.7100 0.0000 C 0 0 0 0 0 0 1.9400 0.6900 0.0000 S 0 0 0 0 0 0 2.2700 1.6200 0.0000 C 0 0 0 0 0 0 1.4600 2.2200 0.0000 N 0 0 0 0 0 0 0.6400 1.6200 0.0000 N 0 0 0 0 0 0 3.1900 1.9700 0.0000 C 0 0 0 0 0 0 3.4100 2.9300 0.0000 C 0 0 0 0 0 0 3.9600 1.2600 0.0000 C 0 0 0 0 0 0 -1.2400 0.7000 0.0000 O 0 0 0 0 0 0 -2.3000 -2.2000 0.0000 C 0 0 0 0 0 0 -3.3000 -2.4000 0.0000 C 0 0 0 0 0 0 -3.9600 -1.6400 0.0000 C 0 0 0 0 0 0 -3.6500 -0.7100 0.0000 C 0 0 0 0 0 0 -2.6800 -0.5100 0.0000 C 0 0 0 0 0 0 -2.3900 0.4800 0.0000 Cl 0 0 0 0 0 0 -1.6200 -2.9300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 18 1 0 2 3 1 0 3 4 1 0 3 13 2 0 4 5 1 0 5 6 1 0 5 9 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 10 12 1 0 14 15 1 0 14 20 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (3162) ST076059 > (3162) C13H13ClFN3OS > (3162) 313.782928466797 > (3162) > (3162) 40 > (3162) B > (3162) 7 > (3162) MyriaScreenII > (3162) http://myriascreen.com/ > (3162) c1(CC(Nc2sc(C(C)C)nn2)=O)c(cccc1Cl)F > (3162) 2-(6-chloro-2-fluorophenyl)-N-[5-(methylethyl)(1,3,4-thiadiazol-2-yl)]acetamid e > (3162) 4 > (3162) 4 > (3162) 3 > (3162) -4.19001197814941 > (3162) 3.26699638366699 > (3162) 1 > (3162) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 0.8800 -1.2400 0.0000 C 0 0 0 0 0 0 0.8800 -0.2400 0.0000 N 0 0 0 0 0 0 1.7300 0.2700 0.0000 C 0 0 0 0 0 0 2.6000 -0.2400 0.0000 C 0 0 0 0 0 0 2.6000 -1.2400 0.0000 C 0 0 0 0 0 0 1.7300 -1.7400 0.0000 N 0 0 0 0 0 0 3.4600 -1.7400 0.0000 C 0 0 0 0 0 0 4.3300 -1.2300 0.0000 C 0 0 0 0 0 0 4.3100 -0.2300 0.0000 C 0 0 0 0 0 0 1.7300 1.2700 0.0000 O 0 0 0 0 0 0 0.0000 -1.7400 0.0000 N 0 0 0 0 0 0 -0.8600 -1.2400 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -2.5900 -1.2500 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 O 0 0 0 0 0 0 -3.4600 1.2500 0.0000 O 0 0 0 0 0 0 -2.5900 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -0.8600 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 11 1 0 2 3 1 0 3 4 1 0 3 10 2 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 11 12 1 0 12 13 1 0 12 23 2 0 13 14 2 0 14 15 1 0 15 16 1 0 15 22 2 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 22 23 1 0 M END > (3163) ST076543 > (3163) C17H21N3O3 > (3163) 315.372161865234 > (3163) > (3163) 40 > (3163) C > (3163) 7 > (3163) MyriaScreenII > (3163) http://myriascreen.com/ > (3163) c1([nH]c(=O)cc(n1)CCC)Nc1ccc(C(=O)OCCC)cc1 > (3163) propyl 4-[(4-oxo-6-propyl-3-hydropyrimidin-2-yl)amino]benzoate > (3163) 6 > (3163) 4 > (3163) 5 > (3163) -4.49615097045898 > (3163) 3.94499850273132 > (3163) 3 > (3163) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 1.2900 -1.2500 0.0000 C 0 0 0 0 0 0 1.3100 -0.2600 0.0000 N 0 0 0 0 0 0 2.1900 0.2300 0.0000 C 0 0 0 0 0 0 3.0400 -0.2700 0.0000 C 0 0 0 0 0 0 3.0300 -1.2700 0.0000 C 0 0 0 0 0 0 2.1500 -1.7600 0.0000 N 0 0 0 0 0 0 3.8900 -1.8000 0.0000 C 0 0 0 0 0 0 2.2100 1.2300 0.0000 O 0 0 0 0 0 0 0.4200 -1.7400 0.0000 N 0 0 0 0 0 0 -0.4300 -1.2300 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2800 0.2900 0.0000 C 0 0 0 0 0 0 -2.1500 -0.2100 0.0000 C 0 0 0 0 0 0 -3.0100 0.3100 0.0000 C 0 0 0 0 0 0 -3.8900 -0.1800 0.0000 O 0 0 0 0 0 0 -3.0000 1.3200 0.0000 O 0 0 0 0 0 0 -2.1300 1.8000 0.0000 C 0 0 0 0 0 0 -1.2700 1.2900 0.0000 C 0 0 0 0 0 0 -0.4000 1.7800 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2100 0.0000 C 0 0 0 0 0 0 -1.3100 -1.7100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 7 1 0 9 10 1 0 10 11 2 0 10 21 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 20 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 2 0 M END > (3164) ST076548 > (3164) C15H17N3O3 > (3164) 287.318389892578 > (3164) > (3164) 40 > (3164) D > (3164) 7 > (3164) MyriaScreenII > (3164) http://myriascreen.com/ > (3164) c1([nH]c(=O)cc(n1)C)Nc1ccc(C(=O)OCCC)cc1 > (3164) propyl 4-[(6-methyl-4-oxo-3-hydropyrimidin-2-yl)amino]benzoate > (3164) 6 > (3164) 4 > (3164) 3 > (3164) -4.03457450866699 > (3164) 2.95127105712891 > (3164) 3 > (3164) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.8600 -3.0000 0.0000 C 0 0 0 0 0 0 -0.8600 -2.0000 0.0000 C 0 0 0 0 0 0 0.0100 -1.5000 0.0000 C 0 0 0 0 0 0 0.0100 -0.5000 0.0000 C 0 0 0 0 0 0 0.8600 0.0000 0.0000 N 0 0 0 0 0 0 0.8600 0.9900 0.0000 C 0 0 0 0 0 0 1.7200 1.4900 0.0000 C 0 0 0 0 0 0 1.7200 2.5000 0.0000 C 0 0 0 0 0 0 0.8600 3.0000 0.0000 C 0 0 0 0 0 0 -0.0100 2.5000 0.0000 C 0 0 0 0 0 0 -0.0100 1.4900 0.0000 C 0 0 0 0 0 0 0.8800 3.9900 0.0000 O 0 0 0 0 0 0 1.7500 4.4900 0.0000 C 0 0 0 0 0 0 2.5900 0.9900 0.0000 O 0 0 0 0 0 0 2.5900 -0.0300 0.0000 C 0 0 0 0 0 0 0.8800 -2.0000 0.0000 C 0 0 0 0 0 0 0.8800 -3.0000 0.0000 C 0 0 0 0 0 0 0.0100 -3.5000 0.0000 C 0 0 0 0 0 0 0.0100 -4.4900 0.0000 O 0 0 0 0 0 0 -1.7200 -1.5000 0.0000 C 0 0 0 0 0 0 -2.5900 -2.0000 0.0000 C 0 0 0 0 0 0 -2.5900 -3.0000 0.0000 C 0 0 0 0 0 0 -1.7200 -3.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 18 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 16 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 14 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 14 15 1 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (3165) ST076555 > (3165) C18H18N2O3 > (3165) 310.352600097656 > (3165) > (3165) 40 > (3165) E > (3165) 7 > (3165) MyriaScreenII > (3165) http://myriascreen.com/ > (3165) c12c(c(CNc3c(cc(cc3)OC)OC)ccc2O)cccn1 > (3165) 5-{[(2,4-dimethoxyphenyl)amino]methyl}quinolin-8-ol > (3165) 5 > (3165) 4 > (3165) 5 > (3165) -4.33539724349976 > (3165) 3.49428057670593 > (3165) 3 > (3165) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 0.8800 -1.7400 0.0000 C 0 0 0 0 0 0 1.7400 -2.2500 0.0000 N 0 0 0 0 0 0 2.6100 -1.7700 0.0000 C 0 0 0 0 0 0 2.6200 -0.7700 0.0000 C 0 0 0 0 0 0 1.7600 -0.2600 0.0000 C 0 0 0 0 0 0 0.8900 -0.7500 0.0000 N 0 0 0 0 0 0 1.7700 0.7400 0.0000 C 0 0 0 0 0 0 2.6500 1.2200 0.0000 C 0 0 0 0 0 0 3.5000 0.7000 0.0000 C 0 0 0 0 0 0 3.4700 -2.2900 0.0000 O 0 0 0 0 0 0 0.0000 -2.2400 0.0000 N 0 0 0 0 0 0 -0.8600 -1.7400 0.0000 C 0 0 0 0 0 0 -1.7300 -2.2500 0.0000 C 0 0 0 0 0 0 -2.5900 -1.7500 0.0000 C 0 0 0 0 0 0 -2.5900 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.7500 0.0000 O 0 0 0 0 0 0 -2.5900 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 -2.5900 2.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.7500 0.0000 O 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.7400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 11 1 0 2 3 1 0 3 4 1 0 3 10 2 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 11 12 1 0 12 13 1 0 12 23 2 0 13 14 2 0 14 15 1 0 15 16 1 0 15 22 2 0 16 17 1 0 16 21 2 0 17 18 1 0 18 19 1 0 18 20 1 0 22 23 1 0 M END > (3166) ST076561 > (3166) C17H21N3O3 > (3166) 315.372161865234 > (3166) > (3166) 40 > (3166) F > (3166) 7 > (3166) MyriaScreenII > (3166) http://myriascreen.com/ > (3166) c1([nH]c(=O)cc(n1)CCC)Nc1ccc(C(OC(C)C)=O)cc1 > (3166) methylethyl 4-[(4-oxo-6-propyl-3-hydropyrimidin-2-yl)amino]benzoate > (3166) 6 > (3166) 4 > (3166) 4 > (3166) -4.49542903900146 > (3166) 3.94220185279846 > (3166) 3 > (3166) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 0.4500 -1.2500 0.0000 C 0 0 0 0 0 0 1.3100 -1.7600 0.0000 N 0 0 0 0 0 0 2.1700 -1.2800 0.0000 C 0 0 0 0 0 0 2.1800 -0.2800 0.0000 C 0 0 0 0 0 0 1.3200 0.2300 0.0000 C 0 0 0 0 0 0 0.4500 -0.2600 0.0000 N 0 0 0 0 0 0 1.3400 1.2200 0.0000 C 0 0 0 0 0 0 2.2100 1.7100 0.0000 C 0 0 0 0 0 0 2.2400 2.7100 0.0000 C 0 0 0 0 0 0 3.0300 -1.7900 0.0000 O 0 0 0 0 0 0 -0.4400 -1.7500 0.0000 N 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 1.2500 0.0000 O 0 0 0 0 0 0 -3.0300 1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 -1.4600 0.5400 0.0000 C 0 0 0 0 0 0 -4.7700 -0.2500 0.0000 O 0 0 0 0 0 0 -3.0300 -1.2600 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 11 1 0 2 3 1 0 3 4 1 0 3 10 2 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 11 12 1 0 12 13 2 0 12 24 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 23 1 0 16 17 1 0 16 22 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 23 24 2 0 M END > (3167) ST076568 > (3167) C18H23N3O3 > (3167) 329.399047851563 > (3167) > (3167) 40 > (3167) G > (3167) 7 > (3167) MyriaScreenII > (3167) http://myriascreen.com/ > (3167) c1([nH]c(=O)cc(n1)CCC)Nc1ccc(C(OCC(C)C)=O)cc1 > (3167) 2-methylpropyl 4-[(4-oxo-6-propyl-3-hydropyrimidin-2-yl)amino]benzoate > (3167) 6 > (3167) 4 > (3167) 5 > (3167) -4.72707843780518 > (3167) 4.4420018196106 > (3167) 3 > (3167) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.4400 0.7800 0.0000 S 0 0 0 0 0 0 1.3000 1.2600 0.0000 C 0 0 0 0 0 0 2.1600 0.7500 0.0000 C 0 0 0 0 0 0 2.1500 -0.2400 0.0000 C 0 0 0 0 0 0 2.1300 -1.1300 0.0000 F 0 0 0 0 0 0 1.3400 -0.8700 0.0000 F 0 0 0 0 0 0 2.9400 -0.9000 0.0000 F 0 0 0 0 0 0 3.0200 1.2400 0.0000 C 0 0 0 0 0 0 3.0300 2.2300 0.0000 C 0 0 0 0 0 0 2.1800 2.7400 0.0000 C 0 0 0 0 0 0 1.3100 2.2600 0.0000 C 0 0 0 0 0 0 -0.4400 0.2600 0.0000 N 0 0 0 0 0 0 -1.3100 -0.2600 0.0000 C 0 0 0 0 0 0 -1.3100 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4500 -1.7400 0.0000 O 0 0 0 0 0 0 -0.4500 -2.7400 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7400 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2600 0.0000 C 0 0 0 0 0 0 -2.1700 0.2400 0.0000 C 0 0 0 0 0 0 0.7300 -0.1800 0.0000 O 0 0 0 0 0 0 0.0700 1.8600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 21 2 0 1 22 2 0 2 3 1 0 2 11 2 0 3 4 1 0 3 8 2 0 4 5 1 0 4 6 1 0 4 7 1 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 13 14 1 0 13 20 2 0 14 15 1 0 14 17 2 0 15 16 1 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (3168) ST076570 > (3168) C14H12F3NO3S > (3168) 331.3154296875 > (3168) > (3168) 40 > (3168) H > (3168) 7 > (3168) MyriaScreenII > (3168) http://myriascreen.com/ > (3168) S(c1c(C(F)(F)F)cccc1)(Nc1c(OC)cccc1)(=O)=O > (3168) (2-methoxyphenyl){[2-(trifluoromethyl)phenyl]sulfonyl}amine > (3168) 4 > (3168) 4 > (3168) 2 > (3168) -4.24274826049805 > (3168) 3.50350856781006 > (3168) 3 > (3168) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 1.5100 -0.8100 0.0000 C 0 0 0 0 0 0 1.3100 -1.7900 0.0000 C 0 0 0 0 0 0 0.4600 -2.3000 0.0000 C 0 0 0 0 0 0 -0.4000 -1.8000 0.0000 C 0 0 0 0 0 0 -1.2600 -2.3000 0.0000 N 0 0 0 0 0 0 -2.1200 -1.7900 0.0000 C 0 0 0 0 0 0 -2.9900 -2.2900 0.0000 C 0 0 0 0 0 0 -3.0000 -3.2900 0.0000 O 0 0 0 0 0 0 -2.1300 -3.7900 0.0000 C 0 0 0 0 0 0 -1.2600 -3.2900 0.0000 C 0 0 0 0 0 0 0.4500 -3.3000 0.0000 C 0 0 0 0 0 0 1.3100 -3.8000 0.0000 C 0 0 0 0 0 0 2.1800 -3.2900 0.0000 C 0 0 0 0 0 0 2.1900 -2.2800 0.0000 C 0 0 0 0 0 0 2.9200 -1.6000 0.0000 O 0 0 0 0 0 0 2.5000 -0.6900 0.0000 C 0 0 0 0 0 0 3.0000 0.1900 0.0000 C 0 0 0 0 0 0 -0.4000 -3.8100 0.0000 O 0 0 0 0 0 0 0.8300 -0.0800 0.0000 C 0 0 0 0 0 0 1.1300 0.8800 0.0000 N 0 0 0 0 0 0 0.4400 1.6100 0.0000 C 0 0 0 0 0 0 0.7400 2.5700 0.0000 C 0 0 0 0 0 0 0.0600 3.3000 0.0000 C 0 0 0 0 0 0 -0.9100 3.0800 0.0000 C 0 0 0 0 0 0 -1.2100 2.1100 0.0000 C 0 0 0 0 0 0 -0.5300 1.3900 0.0000 C 0 0 0 0 0 0 -1.6000 3.8100 0.0000 C 0 0 0 0 0 0 1.7100 2.7900 0.0000 C 0 0 0 0 0 0 -0.1500 -0.3000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 19 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 11 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 2 0 11 18 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 1 0 19 29 2 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 22 28 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 M END > (3169) ST076582 > (3169) C23H26N2O4 > (3169) 394.470520019531 > (3169) > (3169) 40 > (3169) A > (3169) 8 > (3169) MyriaScreenII > (3169) http://myriascreen.com/ > (3169) c1(c2c(CN3CCOCC3)c(O)ccc2oc1C)C(Nc1c(cc(cc1)C)C)=O > (3169) N-(2,4-dimethylphenyl)[5-hydroxy-2-methyl-4-(morpholin-4-ylmethyl)benzo[b]fura n-3-yl]carboxamide > (3169) 6 > (3169) 4 > (3169) 3 > (3169) -4.95770835876465 > (3169) 4.09156370162964 > (3169) 4 > (3169) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -1.2900 1.4900 0.0000 N 0 0 0 0 0 0 -1.3000 2.4800 0.0000 C 0 0 0 0 0 0 -0.4400 2.9900 0.0000 C 0 0 0 0 0 0 0.4300 2.4900 0.0000 C 0 0 0 0 0 0 0.4400 1.5000 0.0000 N 0 0 0 0 0 0 1.3000 3.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.5100 0.0000 C 0 0 0 0 0 0 3.0300 3.0100 0.0000 C 0 0 0 0 0 0 -2.1700 2.9800 0.0000 O 0 0 0 0 0 0 -0.4200 0.0000 0.0000 N 0 0 0 0 0 0 -1.2900 -0.5100 0.0000 C 0 0 0 0 0 0 -1.2900 -1.5100 0.0000 C 0 0 0 0 0 0 -0.4200 -2.0100 0.0000 O 0 0 0 0 0 0 -0.4200 -3.0100 0.0000 C 0 0 0 0 0 0 -2.1600 -2.0100 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5100 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5100 0.0000 C 0 0 0 0 0 0 -2.1600 -0.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 11 1 0 2 3 1 0 3 4 1 0 3 10 2 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 11 12 1 0 12 13 1 0 12 19 2 0 13 14 1 0 13 16 2 0 14 15 1 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (3170) ST076587 > (3170) C14H17N3O2 > (3170) 259.308013916016 > (3170) > (3170) 40 > (3170) B > (3170) 8 > (3170) MyriaScreenII > (3170) http://myriascreen.com/ > (3170) c1([nH]c(=O)cc(n1)CCC)Nc1c(OC)cccc1 > (3170) 2-[(2-methoxyphenyl)amino]-6-propyl-3-hydropyrimidin-4-one > (3170) 5 > (3170) 4 > (3170) 3 > (3170) -3.8549747467041 > (3170) 2.71330976486206 > (3170) 2 > (3170) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 -0.8600 1.4900 0.0000 N 0 0 0 0 0 0 -0.8800 2.4800 0.0000 C 0 0 0 0 0 0 0.0000 2.9900 0.0000 C 0 0 0 0 0 0 0.8700 2.4900 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 N 0 0 0 0 0 0 1.7300 3.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 3.4600 3.0100 0.0000 C 0 0 0 0 0 0 -1.7400 2.9800 0.0000 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 -0.8600 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8600 -1.5100 0.0000 C 0 0 0 0 0 0 -1.7300 -2.0100 0.0000 C 0 0 0 0 0 0 -2.5900 -1.5100 0.0000 C 0 0 0 0 0 0 -2.5900 -0.5100 0.0000 C 0 0 0 0 0 0 -1.7300 -0.0100 0.0000 C 0 0 0 0 0 0 -3.4600 -2.0100 0.0000 C 0 0 0 0 0 0 -1.7300 -3.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 11 1 0 2 3 1 0 3 4 1 0 3 10 2 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 14 19 1 0 15 16 2 0 15 18 1 0 16 17 1 0 M END > (3171) ST076594 > (3171) C15H19N3O > (3171) 257.335479736328 > (3171) > (3171) 40 > (3171) C > (3171) 8 > (3171) MyriaScreenII > (3171) http://myriascreen.com/ > (3171) c1([nH]c(=O)cc(n1)CCC)Nc1cc(C)c(cc1)C > (3171) 2-[(3,4-dimethylphenyl)amino]-6-propyl-3-hydropyrimidin-4-one > (3171) 4 > (3171) 4 > (3171) 2 > (3171) -4.26295518875122 > (3171) 3.88869118690491 > (3171) 1 > (3171) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 1.1800 -0.4600 0.0000 C 0 0 0 0 0 0 0.3100 0.0300 0.0000 C 0 0 0 0 0 0 -0.5400 -0.4600 0.0000 C 0 0 0 0 0 0 -0.5400 -1.4500 0.0000 C 0 0 0 0 0 0 0.3300 -1.9600 0.0000 N 0 0 0 0 0 0 1.1800 -1.4500 0.0000 C 0 0 0 0 0 0 2.0500 -1.9400 0.0000 C 0 0 0 0 0 0 -1.4100 -1.9800 0.0000 C 0 0 0 0 0 0 -2.2800 -1.4800 0.0000 C 0 0 0 0 0 0 -2.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -1.4100 0.0300 0.0000 C 0 0 0 0 0 0 -3.1300 0.0300 0.0000 C 0 0 0 0 0 0 -3.1300 1.0300 0.0000 O 0 0 0 0 0 0 -4.0000 -0.4700 0.0000 O 0 0 0 0 0 0 -4.8700 0.0300 0.0000 C 0 0 0 0 0 0 0.3100 1.0300 0.0000 O 0 0 0 0 0 0 2.0500 0.0400 0.0000 C 0 0 0 0 0 0 2.0600 1.0300 0.0000 N 0 0 0 0 0 0 1.5800 1.9200 0.0000 C 0 0 0 0 0 0 0.5900 1.9300 0.0000 C 0 0 0 0 0 0 3.0700 1.0000 0.0000 C 0 0 0 0 0 0 3.5800 1.8600 0.0000 C 0 0 0 0 0 0 4.5700 1.8400 0.0000 C 0 0 0 0 0 0 5.0500 0.9500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 8 2 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (3172) ST076667 > (3172) C19H26N2O3 > (3172) 330.427124023438 > (3172) > (3172) 40 > (3172) D > (3172) 8 > (3172) MyriaScreenII > (3172) http://myriascreen.com/ > (3172) c1(c(c2cc(C(=O)OC)ccc2nc1C)O)CN(CC)CCCC > (3172) methyl 3-[(butylethylamino)methyl]-4-hydroxy-2-methylquinoline-6-carboxylate > (3172) 5 > (3172) 4 > (3172) 9 > (3172) -4.79670429229736 > (3172) 4.2836480140686 > (3172) 3 > (3172) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 N 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 N 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8600 -1.2500 0.0000 N 0 0 0 0 0 0 0.0000 -2.7500 0.0000 N 0 0 0 0 0 0 0.8600 -3.2500 0.0000 C 0 0 0 0 0 0 1.7300 -2.7500 0.0000 C 0 0 0 0 0 0 2.6000 -3.2500 0.0000 O 0 0 0 0 0 0 1.7300 0.2500 0.0000 N 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 2.7500 0.0000 C 0 0 0 0 0 0 1.7300 3.2500 0.0000 O 0 0 0 0 0 0 3.4600 3.2500 0.0000 O 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 2.7500 0.0000 C 0 0 0 0 0 0 0.0000 3.2500 0.0000 C 0 0 0 0 0 0 -0.8600 2.7500 0.0000 C 0 0 0 0 0 0 -0.8600 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 3.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 N 0 0 0 0 0 0 -2.5900 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 O 0 0 0 0 0 0 -2.5900 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 24 1 0 2 3 2 0 3 4 1 0 3 11 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 2 0 14 16 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 24 25 1 0 24 29 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > (3173) ST076695 > (3173) C19H26N6O4 > (3173) 402.453491210938 > (3173) HCl > (3173) 40 > (3173) E > (3173) 8 > (3173) MyriaScreenII > (3173) http://myriascreen.com/ > (3173) c1(nc(NC(CC(=O)O)c2ccc(C)cc2)nc(n1)NCCO)N1CCOCC1 > (3173) 3-({4-[(2-hydroxyethyl)amino]-6-morpholin-4-yl(1,3,5-triazin-2-yl)}amino)-3-(4 -methylphenyl)propanoic acid > (3173) 10 > (3173) 4 > (3173) 7 > (3173) -3.6754994392395 > (3173) 0.460309594869614 > (3173) 4 > (3173) 4 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -2.3900 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.7300 0.0000 C 0 0 0 0 0 0 -1.2100 1.0200 0.0000 C 0 0 0 0 0 0 -0.4800 0.3300 0.0000 C 0 0 0 0 0 0 -0.7100 -0.6400 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9300 0.0000 N 0 0 0 0 0 0 0.4800 0.6200 0.0000 N 0 0 0 0 0 0 1.2100 -0.0600 0.0000 C 0 0 0 0 0 0 2.1600 0.2300 0.0000 C 0 0 0 0 0 0 2.8900 -0.4600 0.0000 C 0 0 0 0 0 0 3.8500 -0.1700 0.0000 C 0 0 0 0 0 0 4.0800 0.8100 0.0000 C 0 0 0 0 0 0 5.0300 1.0900 0.0000 C 0 0 0 0 0 0 5.7700 0.4100 0.0000 C 0 0 0 0 0 0 5.5400 -0.5600 0.0000 C 0 0 0 0 0 0 4.5800 -0.8500 0.0000 C 0 0 0 0 0 0 0.9800 -1.0400 0.0000 O 0 0 0 0 0 0 -3.3500 -0.5400 0.0000 N 0 0 0 0 0 0 -4.0800 0.1400 0.0000 C 0 0 0 0 0 0 -5.0400 -0.1400 0.0000 C 0 0 0 0 0 0 -5.2700 -1.1200 0.0000 C 0 0 0 0 0 0 -5.7700 0.5400 0.0000 C 0 0 0 0 0 0 -3.8500 1.1200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 18 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 18 19 1 0 19 20 1 0 19 23 2 0 20 21 1 0 20 22 1 0 M END > (3174) ST076759 > (3174) C18H21N3O2 > (3174) 311.383758544922 > (3174) > (3174) 40 > (3174) F > (3174) 8 > (3174) MyriaScreenII > (3174) http://myriascreen.com/ > (3174) c1(ccc(NC(CCc2ccccc2)=O)cn1)NC(C(C)C)=O > (3174) 2-methyl-N-[5-(3-phenylpropanoylamino)(2-pyridyl)]propanamide > (3174) 5 > (3174) 4 > (3174) 3 > (3174) -4.33107328414917 > (3174) 3.33885264396667 > (3174) 2 > (3174) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 3.0400 1.2400 0.0000 C 0 0 0 0 0 0 3.9000 0.7900 0.0000 O 0 0 0 0 0 0 2.1700 0.7300 0.0000 C 0 0 0 0 0 0 1.3000 1.2200 0.0000 O 0 0 0 0 0 0 0.4400 0.7000 0.0000 C 0 0 0 0 0 0 0.4400 -0.2700 0.0000 C 0 0 0 0 0 0 -0.4400 -0.7900 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2700 0.0000 C 0 0 0 0 0 0 -2.1800 -0.7900 0.0000 C 0 0 0 0 0 0 -3.0400 -0.2700 0.0000 C 0 0 0 0 0 0 -3.9000 -0.7900 0.0000 C 0 0 0 0 0 0 -3.9000 -1.7700 0.0000 C 0 0 0 0 0 0 -3.0400 -2.2800 0.0000 C 0 0 0 0 0 0 -2.1800 -1.7700 0.0000 C 0 0 0 0 0 0 -1.3000 0.7000 0.0000 C 0 0 0 0 0 0 -0.4400 1.2200 0.0000 C 0 0 0 0 0 0 3.0100 2.2800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 17 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 16 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 2 0 M END > (3175) ST076776 > (3175) C14H12O3 > (3175) 228.247482299805 > (3175) > (3175) 40 > (3175) G > (3175) 8 > (3175) MyriaScreenII > (3175) http://myriascreen.com/ > (3175) C(=O)(COc1ccc(cc1)c1ccccc1)O > (3175) 2-(4-phenylphenoxy)acetic acid > (3175) 3 > (3175) 4 > (3175) 3 > (3175) -3.90545511245728 > (3175) 3.46974229812622 > (3175) 3 > (3175) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -5.1800 1.2400 0.0000 C 0 0 0 0 0 0 -5.1900 0.2400 0.0000 C 0 0 0 0 0 0 -4.3200 -0.2600 0.0000 C 0 0 0 0 0 0 -3.4500 0.2400 0.0000 C 0 0 0 0 0 0 -3.4500 1.2500 0.0000 C 0 0 0 0 0 0 -4.3200 1.7500 0.0000 C 0 0 0 0 0 0 -4.3200 2.7500 0.0000 C 0 0 0 0 0 0 -3.4600 3.2500 0.0000 O 0 0 0 0 0 0 -5.1900 3.2500 0.0000 O 0 0 0 0 0 0 -2.5900 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -0.8600 1.7500 0.0000 C 0 0 0 0 0 0 -0.8600 2.7600 0.0000 C 0 0 0 0 0 0 -1.7400 3.2500 0.0000 C 0 0 0 0 0 0 -2.6000 2.7500 0.0000 C 0 0 0 0 0 0 -1.7200 0.2500 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2500 0.0000 O 0 0 0 0 0 0 -0.8600 -0.2500 0.0000 N 0 0 0 0 0 0 -0.8600 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 N 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 1.7400 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -2.7500 0.0000 C 0 0 0 0 0 0 2.6000 -3.2500 0.0000 C 0 0 0 0 0 0 3.4600 -2.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 4.3300 -3.2500 0.0000 O 0 0 0 0 0 0 5.1900 -2.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 11 16 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 24 1 0 22 23 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 27 30 1 0 28 29 2 0 30 31 1 0 M END > (3176) ST076793 > (3176) C25H24N2O4 > (3176) 416.476654052734 > (3176) > (3176) 40 > (3176) H > (3176) 8 > (3176) MyriaScreenII > (3176) http://myriascreen.com/ > (3176) c1c(C(O)=O)c(c2c(C(=O)N3CCN(CC3)c3ccc(cc3)OC)cccc2)ccc1 > (3176) 2-(2-{[4-(4-methoxyphenyl)piperazinyl]carbonyl}phenyl)benzoic acid > (3176) 6 > (3176) 4 > (3176) 4 > (3176) -5.59282779693604 > (3176) 5.77886724472046 > (3176) 4 > (3176) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.1800 -0.8000 0.0000 N 0 0 0 0 0 0 -0.5700 -1.4600 0.0000 N 0 0 0 0 0 0 -1.4200 -0.9400 0.0000 N 0 0 0 0 0 0 -1.2000 0.0400 0.0000 C 0 0 0 0 0 0 -0.2100 0.1200 0.0000 C 0 0 0 0 0 0 0.3100 0.9800 0.0000 C 0 0 0 0 0 0 -0.1700 1.8500 0.0000 N 0 0 0 0 0 0 0.3400 2.7100 0.0000 C 0 0 0 0 0 0 -0.1400 3.5800 0.0000 C 0 0 0 0 0 0 -1.1100 3.3200 0.0000 F 0 0 0 0 0 0 0.3700 4.4400 0.0000 C 0 0 0 0 0 0 1.3800 4.4200 0.0000 C 0 0 0 0 0 0 1.8600 3.5400 0.0000 C 0 0 0 0 0 0 1.3400 2.6900 0.0000 C 0 0 0 0 0 0 1.3100 0.9600 0.0000 O 0 0 0 0 0 0 -1.8600 0.7900 0.0000 C 0 0 0 0 0 0 -0.4800 -2.4500 0.0000 C 0 0 0 0 0 0 0.4200 -2.8600 0.0000 C 0 0 0 0 0 0 0.5200 -3.8600 0.0000 C 0 0 0 0 0 0 -0.3100 -4.4400 0.0000 C 0 0 0 0 0 0 -1.2100 -4.0100 0.0000 C 0 0 0 0 0 0 -1.3000 -3.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 16 1 0 5 6 1 0 6 7 1 0 6 15 2 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (3177) ST076820 > (3177) C16H13FN4O > (3177) 296.303985595703 > (3177) > (3177) 40 > (3177) A > (3177) 9 > (3177) MyriaScreenII > (3177) http://myriascreen.com/ > (3177) n1n(nc(c1C(Nc1c(F)cccc1)=O)C)c1ccccc1 > (3177) N-(2-fluorophenyl)(5-methyl-2-phenyl(1,2,3-triazol-4-yl))carboxamide > (3177) 5 > (3177) 4 > (3177) 1 > (3177) -4.27257442474365 > (3177) 3.53148889541626 > (3177) 1 > (3177) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1600 0.0100 0.0000 O 0 0 0 0 0 0 1.2900 1.5000 0.0000 N 0 0 0 0 0 0 0.4400 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 -1.5000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 2 0 2 3 2 0 2 4 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 M END > (3178) ST076851 > (3178) C6H7N3O > (3178) 137.141204833984 > (3178) > (3178) 40 > (3178) B > (3178) 9 > (3178) MyriaScreenII > (3178) http://myriascreen.com/ > (3178) c1(C(=O)N)cnc(N)cc1 > (3178) 6-aminopyridine-3-carboxamide > (3178) 4 > (3178) 4 > (3178) 1 > (3178) -1.91639351844788 > (3178) -1.25751626491547 > (3178) 1 > (3178) 4 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 0.9900 0.0200 0.0000 N 0 0 0 0 0 0 1.5500 0.8300 0.0000 C 0 0 0 0 0 0 0.9900 1.6200 0.0000 O 0 0 0 0 0 0 0.0100 1.3300 0.0000 C 0 0 0 0 0 0 0.0100 0.3100 0.0000 C 0 0 0 0 0 0 -0.8400 -0.1700 0.0000 C 0 0 0 0 0 0 -1.7300 0.3100 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2100 0.0000 N 0 0 0 0 0 0 -3.4500 0.2300 0.0000 C 0 0 0 0 0 0 -4.3000 -0.2900 0.0000 C 0 0 0 0 0 0 -5.1600 0.1700 0.0000 C 0 0 0 0 0 0 -5.1700 1.1500 0.0000 F 0 0 0 0 0 0 -5.9800 -0.3900 0.0000 C 0 0 0 0 0 0 -5.9400 -1.3900 0.0000 C 0 0 0 0 0 0 -5.0500 -1.8500 0.0000 C 0 0 0 0 0 0 -4.2200 -1.2900 0.0000 C 0 0 0 0 0 0 -3.4300 1.2300 0.0000 O 0 0 0 0 0 0 -1.7300 1.3500 0.0000 C 0 0 0 0 0 0 -0.8400 1.8500 0.0000 C 0 0 0 0 0 0 2.5200 0.7900 0.0000 C 0 0 0 0 0 0 2.9600 -0.1000 0.0000 C 0 0 0 0 0 0 3.9700 -0.1700 0.0000 C 0 0 0 0 0 0 4.4900 0.6900 0.0000 C 0 0 0 0 0 0 4.0400 1.5800 0.0000 C 0 0 0 0 0 0 3.0800 1.6200 0.0000 C 0 0 0 0 0 0 5.4900 0.6700 0.0000 C 0 0 0 0 0 0 5.9800 -0.2300 0.0000 C 0 0 0 0 0 0 5.4600 -1.1100 0.0000 C 0 0 0 0 0 0 4.4600 -1.0700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 2 0 6 7 1 0 7 8 1 0 7 18 2 0 8 9 1 0 9 10 1 0 9 17 2 0 10 11 2 0 10 16 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 22 29 1 0 23 24 1 0 23 26 1 0 24 25 2 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (3179) ST076949 > (3179) C24H15FN2O2 > (3179) 382.393768310547 > (3179) > (3179) 40 > (3179) C > (3179) 9 > (3179) MyriaScreenII > (3179) http://myriascreen.com/ > (3179) n1c(oc2c1cc(NC(c1c(F)cccc1)=O)cc2)c1cc2ccccc2cc1 > (3179) (2-fluorophenyl)-N-(2-(2-naphthyl)benzoxazol-5-yl)carboxamide > (3179) 4 > (3179) 3 > (3179) 2 > (3179) -5.64458274841309 > (3179) 6.23582077026367 > (3179) 2 > (3179) 1 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 0.0800 -0.2000 0.0000 N 0 0 0 0 0 0 0.6800 0.6100 0.0000 C 0 0 0 0 0 0 0.0800 1.4200 0.0000 N 0 0 0 0 0 0 -0.8600 1.1200 0.0000 N 0 0 0 0 0 0 -0.8600 0.1200 0.0000 C 0 0 0 0 0 0 -1.6800 -0.4600 0.0000 C 0 0 0 0 0 0 1.6800 0.6100 0.0000 S 0 0 0 0 0 0 0.3500 -1.1700 0.0000 C 0 0 0 0 0 0 1.3000 -1.4200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 2 3 1 0 2 7 2 0 3 4 1 0 4 5 2 0 5 6 1 0 8 9 1 0 M END > (3180) ST076968 > (3180) C5H9N3S > (3180) 143.212677001953 > (3180) > (3180) 40 > (3180) D > (3180) 9 > (3180) MyriaScreenII > (3180) http://myriascreen.com/ > (3180) n1(c([nH]nc1C)=S)CC > (3180) 4-ethyl-3-methyl-1,2,4-triazoline-5-thione > (3180) 3 > (3180) 4 > (3180) 1 > (3180) -2.55163502693176 > (3180) 0.17324860394001 > (3180) 0 > (3180) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.0400 1.0400 0.0000 C 0 0 0 0 0 0 -1.9100 0.5000 0.0000 S 0 0 0 0 0 0 -2.7000 1.1100 0.0000 C 0 0 0 0 0 0 -2.3200 2.0300 0.0000 N 0 0 0 0 0 0 -1.4300 2.0300 0.0000 N 0 0 0 0 0 0 -3.6600 0.8600 0.0000 C 0 0 0 0 0 0 -3.8900 -0.0900 0.0000 C 0 0 0 0 0 0 -4.4400 1.3700 0.0000 C 0 0 0 0 0 0 -0.0600 0.7900 0.0000 N 0 0 0 0 0 0 0.2000 -0.1800 0.0000 C 0 0 0 0 0 0 1.1600 -0.4300 0.0000 C 0 0 0 0 0 0 1.4400 -1.4600 0.0000 C 0 0 0 0 0 0 2.4200 -1.6900 0.0000 C 0 0 0 0 0 0 3.1500 -0.9300 0.0000 C 0 0 0 0 0 0 2.8600 0.0300 0.0000 C 0 0 0 0 0 0 1.8700 0.2500 0.0000 C 0 0 0 0 0 0 4.1300 -1.1200 0.0000 O 0 0 0 0 0 0 4.4400 -2.0300 0.0000 C 0 0 0 0 0 0 -0.5000 -0.9100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 6 8 1 0 9 10 1 0 10 11 1 0 10 19 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 M END > (3181) ST077004 > (3181) C13H15N3O2S > (3181) 277.347106933594 > (3181) > (3181) 40 > (3181) E > (3181) 9 > (3181) MyriaScreenII > (3181) http://myriascreen.com/ > (3181) c1(sc(C(C)C)nn1)NC(c1ccc(OC)cc1)=O > (3181) (4-methoxyphenyl)-N-[5-(methylethyl)(1,3,4-thiadiazol-2-yl)]carboxamide > (3181) 5 > (3181) 4 > (3181) 1 > (3181) -3.8644425868988 > (3181) 2.38792157173157 > (3181) 2 > (3181) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.4800 -0.6200 0.0000 C 0 0 0 0 0 0 -1.7800 0.3300 0.0000 C 0 0 0 0 0 0 -0.9600 0.8800 0.0000 C 0 0 0 0 0 0 -0.1800 0.3100 0.0000 C 0 0 0 0 0 0 -0.4800 -0.6400 0.0000 S 0 0 0 0 0 0 0.8100 0.3100 0.0000 C 0 0 0 0 0 0 1.4300 -0.4900 0.0000 N 0 0 0 0 0 0 2.4400 -0.3700 0.0000 C 0 0 0 0 0 0 2.8300 0.5400 0.0000 C 0 0 0 0 0 0 3.8300 0.6700 0.0000 C 0 0 0 0 0 0 4.4100 -0.1100 0.0000 C 0 0 0 0 0 0 4.0300 -1.0400 0.0000 C 0 0 0 0 0 0 3.0300 -1.1500 0.0000 C 0 0 0 0 0 0 5.4200 0.0000 0.0000 C 0 0 0 0 0 0 4.2100 1.5800 0.0000 F 0 0 0 0 0 0 1.2000 1.2300 0.0000 O 0 0 0 0 0 0 -0.9200 1.9100 0.0000 N 0 0 0 0 0 0 -2.7400 0.5400 0.0000 C 0 0 0 0 0 0 -3.4400 -0.1800 0.0000 C 0 0 0 0 0 0 -3.1200 -1.1200 0.0000 C 0 0 0 0 0 0 -2.1400 -1.3700 0.0000 N 0 0 0 0 0 0 -3.7800 -1.9100 0.0000 N 0 0 0 0 0 0 -4.4300 0.0300 0.0000 C 0 0 0 0 0 0 -5.4200 0.2200 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 3 17 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 16 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 14 1 0 12 13 2 0 18 19 2 0 19 20 1 0 19 23 1 0 20 21 2 0 20 22 1 0 23 24 3 0 M END > (3182) ST077024 > (3182) C16H12FN5OS > (3182) 341.368774414063 > (3182) > (3182) 40 > (3182) F > (3182) 9 > (3182) MyriaScreenII > (3182) http://myriascreen.com/ > (3182) c12c(c(N)c(s1)C(Nc1cc(c(C)cc1)F)=O)cc(C#N)c(n2)N > (3182) (3,6-diamino-5-cyanothiopheno[2,3-b]pyridin-2-yl)-N-(3-fluoro-4-methylphenyl)c arboxamide > (3182) 6 > (3182) 4 > (3182) 1 > (3182) -3.86305952072144 > (3182) 2.15207505226135 > (3182) 1 > (3182) 5 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -0.4400 1.7500 0.0000 C 0 0 0 0 0 0 -0.4400 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4400 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4400 -2.2500 0.0000 Cl 0 0 0 0 0 0 1.3000 -1.2600 0.0000 N 0 0 0 0 0 0 -1.3000 2.2500 0.0000 O 0 0 0 0 0 0 0.4300 2.2500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 8 1 0 6 7 2 0 M END > (3183) ST077227 > (3183) C7H7ClN2O > (3183) 170.598159790039 > (3183) > (3183) 40 > (3183) G > (3183) 9 > (3183) MyriaScreenII > (3183) http://myriascreen.com/ > (3183) C(c1cc(N)c(cc1)Cl)(=O)N > (3183) 3-amino-4-chlorobenzamide > (3183) 3 > (3183) 4 > (3183) 1 > (3183) -2.72338223457336 > (3183) 1.35115039348602 > (3183) 1 > (3183) 4 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 0 0 0 0 0 0999 V2000 2.3800 0.3300 0.0000 C 0 0 0 0 0 0 2.1800 -0.6600 0.0000 C 0 0 0 0 0 0 1.3200 -1.1600 0.0000 C 0 0 0 0 0 0 0.4700 -0.6600 0.0000 C 0 0 0 0 0 0 -0.4000 -1.1600 0.0000 N 0 0 0 0 0 0 -1.2700 -0.6600 0.0000 C 0 0 0 0 0 0 -2.1200 -1.1500 0.0000 C 0 0 0 0 0 0 -2.1300 -2.1500 0.0000 N 0 0 0 0 0 0 -3.0000 -2.6500 0.0000 C 0 0 0 0 0 0 -3.0000 -3.6400 0.0000 C 0 0 0 0 0 0 -3.8700 -4.1300 0.0000 C 0 0 0 0 0 0 -3.8700 -5.1300 0.0000 C 0 0 0 0 0 0 -3.0200 -5.6300 0.0000 C 0 0 0 0 0 0 -2.1400 -5.1300 0.0000 C 0 0 0 0 0 0 -2.1400 -4.1400 0.0000 C 0 0 0 0 0 0 -1.2700 -2.6500 0.0000 C 0 0 0 0 0 0 -0.4000 -2.1500 0.0000 C 0 0 0 0 0 0 1.3200 -2.1600 0.0000 C 0 0 0 0 0 0 2.1800 -2.6600 0.0000 C 0 0 0 0 0 0 3.0500 -2.1500 0.0000 C 0 0 0 0 0 0 3.0600 -1.1500 0.0000 C 0 0 0 0 0 0 3.8000 -0.4600 0.0000 O 0 0 0 0 0 0 3.3700 0.4500 0.0000 C 0 0 0 0 0 0 3.8700 1.3300 0.0000 C 0 0 0 0 0 0 0.4700 -2.6800 0.0000 O 0 0 0 0 0 0 1.7000 1.0600 0.0000 C 0 0 0 0 0 0 1.9900 2.0300 0.0000 N 0 0 0 0 0 0 1.3100 2.7600 0.0000 C 0 0 0 0 0 0 1.6000 3.7100 0.0000 C 0 0 0 0 0 0 0.9200 4.4400 0.0000 C 0 0 0 0 0 0 1.2200 5.3900 0.0000 C 0 0 0 0 0 0 2.2000 5.6300 0.0000 C 0 0 0 0 0 0 2.8800 4.8900 0.0000 C 0 0 0 0 0 0 2.5900 3.9300 0.0000 C 0 0 0 0 0 0 0.7200 0.8400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 23 2 0 1 26 1 0 2 3 2 0 2 21 1 0 3 4 1 0 3 18 1 0 4 5 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 16 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 18 19 2 0 18 25 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 26 27 1 0 26 35 2 0 27 28 1 0 28 29 1 0 29 30 2 0 29 34 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 M END > (3184) ST077237 > (3184) C29H31N3O3 > (3184) 469.583557128906 > (3184) > (3184) 40 > (3184) H > (3184) 9 > (3184) MyriaScreenII > (3184) http://myriascreen.com/ > (3184) c1(c2c(CN3CCN(CC3)Cc3ccccc3)c(O)ccc2oc1C)C(NCc1ccccc1)=O > (3184) (5-hydroxy-2-methyl-4-{[4-benzylpiperazinyl]methyl}benzo[b]furan-3-yl)-N-benzy lcarboxamide > (3184) 6 > (3184) 4 > (3184) 4 > (3184) -5.84592914581299 > (3184) 5.42840194702148 > (3184) 3 > (3184) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.2700 0.0000 C 0 0 0 0 0 0 0.4300 0.2400 0.0000 C 0 0 0 0 0 0 1.2900 -0.2700 0.0000 C 0 0 0 0 0 0 1.2900 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7600 0.0000 N 0 0 0 0 0 0 0.4300 -1.7600 0.0000 O 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3100 -1.7600 0.0000 C 0 0 0 0 0 0 -1.3100 -2.7800 0.0000 C 0 0 0 0 0 0 -2.1700 -3.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2400 0.0000 C 0 0 0 0 0 0 3.0300 0.7500 0.0000 N 0 0 0 0 0 0 0.4300 1.2400 0.0000 C 0 0 0 0 0 0 1.2900 1.7500 0.0000 C 0 0 0 0 0 0 1.2900 2.7500 0.0000 C 0 0 0 0 0 0 0.4300 3.2500 0.0000 C 0 0 0 0 0 0 -0.4300 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 2.1500 3.2300 0.0000 F 0 0 0 0 0 0 -1.3100 0.2400 0.0000 C 0 0 0 0 0 0 -1.3100 1.2300 0.0000 O 0 0 0 0 0 0 -2.1700 1.7400 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 20 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 3 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 1 0 M END > (3185) ST077243 > (3185) C18H19FN2O3 > (3185) 330.358947753906 > (3185) > (3185) 40 > (3185) A > (3185) 10 > (3185) MyriaScreenII > (3185) http://myriascreen.com/ > (3185) C=1(C(C(C#N)=C(OC1CCC)N)c1cc(F)ccc1)C(=O)OCC > (3185) ethyl 6-amino-5-cyano-4-(3-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate > (3185) 5 > (3185) 4 > (3185) 6 > (3185) -4.45024871826172 > (3185) 3.64571595191956 > (3185) 3 > (3185) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 1.0000 0.0100 0.0000 N 0 0 0 0 0 0 0.5000 0.8900 0.0000 C 0 0 0 0 0 0 -0.5100 0.8800 0.0000 C 0 0 0 0 0 0 -1.0200 0.0100 0.0000 C 0 0 0 0 0 0 -0.5100 -0.8600 0.0000 C 0 0 0 0 0 0 0.5000 -0.8600 0.0000 C 0 0 0 0 0 0 1.0000 -1.7200 0.0000 C 0 0 0 0 0 0 0.5000 -2.5900 0.0000 C 0 0 0 0 0 0 -0.5000 -2.5900 0.0000 C 0 0 0 0 0 0 -1.0000 -1.7300 0.0000 C 0 0 0 0 0 0 -2.0100 0.0100 0.0000 C 0 0 0 0 0 0 -2.5200 0.8700 0.0000 N 0 0 0 0 0 0 -2.0200 1.7300 0.0000 C 0 0 0 0 0 0 -2.5200 2.6000 0.0000 C 0 0 0 0 0 0 -3.5100 2.5800 0.0000 C 0 0 0 0 0 0 -4.0100 3.4400 0.0000 C 0 0 0 0 0 0 -3.5200 4.3100 0.0000 C 0 0 0 0 0 0 -2.5300 4.3200 0.0000 C 0 0 0 0 0 0 -2.0200 3.4600 0.0000 C 0 0 0 0 0 0 -2.5100 -0.8700 0.0000 O 0 0 0 0 0 0 1.0000 1.7500 0.0000 O 0 0 0 0 0 0 2.0000 0.0100 0.0000 C 0 0 0 0 0 0 2.5000 0.8700 0.0000 C 0 0 0 0 0 0 2.0000 1.7400 0.0000 N 0 0 0 0 0 0 2.5100 2.6000 0.0000 C 0 0 0 0 0 0 2.0100 3.4700 0.0000 C 0 0 0 0 0 0 1.0100 3.4700 0.0000 F 0 0 0 0 0 0 2.5100 4.3300 0.0000 C 0 0 0 0 0 0 3.5100 4.3300 0.0000 C 0 0 0 0 0 0 4.0100 3.4700 0.0000 C 0 0 0 0 0 0 3.5100 2.6100 0.0000 C 0 0 0 0 0 0 3.5000 0.8700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 1 0 2 3 1 0 2 21 2 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 22 23 1 0 23 24 1 0 23 32 2 0 24 25 1 0 25 26 2 0 25 31 1 0 26 27 1 0 26 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 M END > (3186) ST077386 > (3186) C25H20FN3O3 > (3186) 429.450622558594 > (3186) > (3186) 40 > (3186) B > (3186) 10 > (3186) MyriaScreenII > (3186) http://myriascreen.com/ > (3186) n1(c(cc(c2c1cccc2)C(NCc1ccccc1)=O)=O)CC(Nc1c(F)cccc1)=O > (3186) N-(2-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide > (3186) 6 > (3186) 4 > (3186) 4 > (3186) -5.07886266708374 > (3186) 4.09079504013062 > (3186) 3 > (3186) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -1.0000 0.4400 0.0000 N 0 0 0 0 0 0 -1.5000 1.3200 0.0000 C 0 0 0 0 0 0 -2.5000 1.3200 0.0000 C 0 0 0 0 0 0 -3.0100 0.4400 0.0000 C 0 0 0 0 0 0 -2.5000 -0.4300 0.0000 C 0 0 0 0 0 0 -1.5000 -0.4300 0.0000 C 0 0 0 0 0 0 -1.0000 -1.2900 0.0000 C 0 0 0 0 0 0 -1.5000 -2.1500 0.0000 C 0 0 0 0 0 0 -2.4900 -2.1500 0.0000 C 0 0 0 0 0 0 -3.0000 -1.2900 0.0000 C 0 0 0 0 0 0 -4.0100 0.4400 0.0000 C 0 0 0 0 0 0 -4.5000 -0.4300 0.0000 O 0 0 0 0 0 0 -4.5100 1.3000 0.0000 N 0 0 0 0 0 0 -4.0100 2.1600 0.0000 C 0 0 0 0 0 0 -4.5100 3.0200 0.0000 C 0 0 0 0 0 0 -4.0200 3.8900 0.0000 C 0 0 0 0 0 0 -1.0000 2.1800 0.0000 O 0 0 0 0 0 0 0.0000 0.4400 0.0000 C 0 0 0 0 0 0 0.5000 -0.4300 0.0000 C 0 0 0 0 0 0 1.5000 -0.4300 0.0000 N 0 0 0 0 0 0 2.0000 -1.2900 0.0000 C 0 0 0 0 0 0 3.0000 -1.2900 0.0000 C 0 0 0 0 0 0 3.5000 -2.1600 0.0000 C 0 0 0 0 0 0 3.0000 -3.0200 0.0000 C 0 0 0 0 0 0 2.0000 -3.0200 0.0000 C 0 0 0 0 0 0 1.5000 -2.1600 0.0000 C 0 0 0 0 0 0 3.5000 -3.8900 0.0000 F 0 0 0 0 0 0 4.5100 -2.1700 0.0000 Cl 0 0 0 0 0 0 0.0100 -1.2900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 1 0 19 20 1 0 19 29 2 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 24 27 1 0 25 26 2 0 M END > (3187) ST077401 > (3187) C21H19ClFN3O3 > (3187) 415.851379394531 > (3187) > (3187) 40 > (3187) C > (3187) 10 > (3187) MyriaScreenII > (3187) http://myriascreen.com/ > (3187) n1(c(cc(c2c1cccc2)C(=O)NCCC)=O)CC(Nc1cc(Cl)c(cc1)F)=O > (3187) N-(3-chloro-4-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide > (3187) 6 > (3187) 4 > (3187) 5 > (3187) -4.80145406723022 > (3187) 3.75671911239624 > (3187) 3 > (3187) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -0.4900 0.4500 0.0000 N 0 0 0 0 0 0 -1.0000 1.3200 0.0000 C 0 0 0 0 0 0 -2.0000 1.3200 0.0000 C 0 0 0 0 0 0 -2.5100 0.4500 0.0000 C 0 0 0 0 0 0 -2.0000 -0.4200 0.0000 C 0 0 0 0 0 0 -0.9900 -0.4200 0.0000 C 0 0 0 0 0 0 -0.4900 -1.2800 0.0000 C 0 0 0 0 0 0 -0.9900 -2.1500 0.0000 C 0 0 0 0 0 0 -1.9900 -2.1500 0.0000 C 0 0 0 0 0 0 -2.5000 -1.2900 0.0000 C 0 0 0 0 0 0 -3.5100 0.4400 0.0000 C 0 0 0 0 0 0 -4.0000 -0.4200 0.0000 O 0 0 0 0 0 0 -4.0100 1.3000 0.0000 N 0 0 0 0 0 0 -3.5100 2.1700 0.0000 C 0 0 0 0 0 0 -4.0100 3.0200 0.0000 C 0 0 0 0 0 0 -3.5200 3.8900 0.0000 C 0 0 0 0 0 0 -0.5000 2.1800 0.0000 O 0 0 0 0 0 0 0.5100 0.4500 0.0000 C 0 0 0 0 0 0 1.0000 -0.4100 0.0000 C 0 0 0 0 0 0 2.0000 -0.4200 0.0000 N 0 0 0 0 0 0 2.5000 -1.2900 0.0000 C 0 0 0 0 0 0 3.5100 -1.3000 0.0000 C 0 0 0 0 0 0 4.0000 -2.1600 0.0000 C 0 0 0 0 0 0 3.4900 -3.0200 0.0000 C 0 0 0 0 0 0 2.4900 -3.0100 0.0000 C 0 0 0 0 0 0 1.9900 -2.1500 0.0000 C 0 0 0 0 0 0 3.9900 -3.8900 0.0000 F 0 0 0 0 0 0 4.0100 -0.4300 0.0000 F 0 0 0 0 0 0 0.5100 -1.2900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 1 0 19 20 1 0 19 29 2 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 22 28 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 M END > (3188) ST077402 > (3188) C21H19F2N3O3 > (3188) 399.397094726563 > (3188) > (3188) 40 > (3188) D > (3188) 10 > (3188) MyriaScreenII > (3188) http://myriascreen.com/ > (3188) n1(c(cc(c2c1cccc2)C(=O)NCCC)=O)CC(Nc1c(cc(cc1)F)F)=O > (3188) N-(2,4-difluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide > (3188) 6 > (3188) 4 > (3188) 5 > (3188) -4.55570316314697 > (3188) 3.17719626426697 > (3188) 3 > (3188) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -0.9900 0.4400 0.0000 N 0 0 0 0 0 0 -1.5000 1.3100 0.0000 C 0 0 0 0 0 0 -2.5000 1.3100 0.0000 C 0 0 0 0 0 0 -3.0100 0.4400 0.0000 C 0 0 0 0 0 0 -2.5000 -0.4300 0.0000 C 0 0 0 0 0 0 -1.4900 -0.4300 0.0000 C 0 0 0 0 0 0 -0.9900 -1.2900 0.0000 C 0 0 0 0 0 0 -1.4900 -2.1500 0.0000 C 0 0 0 0 0 0 -2.4900 -2.1500 0.0000 C 0 0 0 0 0 0 -2.9900 -1.3000 0.0000 C 0 0 0 0 0 0 -4.0000 0.4400 0.0000 C 0 0 0 0 0 0 -4.5000 -0.4300 0.0000 O 0 0 0 0 0 0 -4.5000 1.2900 0.0000 N 0 0 0 0 0 0 -4.0000 2.1600 0.0000 C 0 0 0 0 0 0 -4.5100 3.0200 0.0000 C 0 0 0 0 0 0 -4.0100 3.8800 0.0000 C 0 0 0 0 0 0 -1.0000 2.1800 0.0000 O 0 0 0 0 0 0 0.0100 0.4400 0.0000 C 0 0 0 0 0 0 0.5000 -0.4200 0.0000 C 0 0 0 0 0 0 1.5000 -0.4200 0.0000 N 0 0 0 0 0 0 2.0000 -1.2900 0.0000 C 0 0 0 0 0 0 3.0000 -1.2900 0.0000 C 0 0 0 0 0 0 3.5000 -2.1600 0.0000 C 0 0 0 0 0 0 3.0000 -3.0200 0.0000 C 0 0 0 0 0 0 2.0000 -3.0300 0.0000 C 0 0 0 0 0 0 1.5000 -2.1500 0.0000 C 0 0 0 0 0 0 3.5000 -3.8800 0.0000 C 0 0 0 0 0 0 4.5100 -2.1700 0.0000 F 0 0 0 0 0 0 0.0100 -1.2900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 1 0 19 20 1 0 19 29 2 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 24 27 1 0 25 26 2 0 M END > (3189) ST077406 > (3189) C22H22FN3O3 > (3189) 395.433502197266 > (3189) > (3189) 40 > (3189) E > (3189) 10 > (3189) MyriaScreenII > (3189) http://myriascreen.com/ > (3189) n1(c(cc(c2c1cccc2)C(=O)NCCC)=O)CC(Nc1cc(F)c(cc1)C)=O > (3189) N-(3-fluoro-4-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide > (3189) 6 > (3189) 4 > (3189) 5 > (3189) -4.82205009460449 > (3189) 3.81099009513855 > (3189) 3 > (3189) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -0.4900 0.4400 0.0000 N 0 0 0 0 0 0 -1.0000 1.3200 0.0000 C 0 0 0 0 0 0 -2.0000 1.3200 0.0000 C 0 0 0 0 0 0 -2.5000 0.4400 0.0000 C 0 0 0 0 0 0 -2.0000 -0.4300 0.0000 C 0 0 0 0 0 0 -0.9900 -0.4200 0.0000 C 0 0 0 0 0 0 -0.4900 -1.2900 0.0000 C 0 0 0 0 0 0 -0.9900 -2.1500 0.0000 C 0 0 0 0 0 0 -1.9900 -2.1500 0.0000 C 0 0 0 0 0 0 -2.4900 -1.2900 0.0000 C 0 0 0 0 0 0 -3.5000 0.4400 0.0000 C 0 0 0 0 0 0 -4.0000 -0.4300 0.0000 O 0 0 0 0 0 0 -4.0000 1.3000 0.0000 N 0 0 0 0 0 0 -3.5000 2.1600 0.0000 C 0 0 0 0 0 0 -4.0100 3.0200 0.0000 C 0 0 0 0 0 0 -3.5100 3.8900 0.0000 C 0 0 0 0 0 0 -0.4900 2.1800 0.0000 O 0 0 0 0 0 0 0.5100 0.4400 0.0000 C 0 0 0 0 0 0 1.0100 -0.4300 0.0000 C 0 0 0 0 0 0 2.0100 -0.4300 0.0000 N 0 0 0 0 0 0 2.5100 -1.2900 0.0000 C 0 0 0 0 0 0 3.5100 -1.2900 0.0000 C 0 0 0 0 0 0 4.0100 -2.1600 0.0000 C 0 0 0 0 0 0 3.5100 -3.0300 0.0000 C 0 0 0 0 0 0 2.5100 -3.0300 0.0000 C 0 0 0 0 0 0 2.0100 -2.1500 0.0000 C 0 0 0 0 0 0 4.0100 -3.8900 0.0000 F 0 0 0 0 0 0 4.0100 -0.4300 0.0000 C 0 0 0 0 0 0 0.5200 -1.2900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 1 0 19 20 1 0 19 29 2 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 22 28 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 M END > (3190) ST077425 > (3190) C22H22FN3O3 > (3190) 395.433502197266 > (3190) > (3190) 40 > (3190) F > (3190) 10 > (3190) MyriaScreenII > (3190) http://myriascreen.com/ > (3190) n1(c(cc(c2c1cccc2)C(=O)NCCC)=O)CC(Nc1c(cc(cc1)F)C)=O > (3190) N-(4-fluoro-2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide > (3190) 6 > (3190) 4 > (3190) 5 > (3190) -4.79633522033691 > (3190) 3.72822594642639 > (3190) 3 > (3190) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.0800 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6600 0.5800 0.0000 C 0 0 0 0 0 0 -2.6000 0.2900 0.0000 N 0 0 0 0 0 0 -2.6100 -0.7100 0.0000 C 0 0 0 0 0 0 -1.6800 -1.0400 0.0000 S 0 0 0 0 0 0 -3.4300 -1.2900 0.0000 N 0 0 0 0 0 0 -3.3400 -2.2800 0.0000 C 0 0 0 0 0 0 -1.3600 1.5400 0.0000 C 0 0 0 0 0 0 -2.0300 2.2800 0.0000 O 0 0 0 0 0 0 -0.3700 1.7600 0.0000 N 0 0 0 0 0 0 -0.0700 -0.2600 0.0000 N 0 0 0 0 0 0 0.4300 -1.1200 0.0000 C 0 0 0 0 0 0 -0.0700 -1.9900 0.0000 O 0 0 0 0 0 0 1.4300 -1.1200 0.0000 C 0 0 0 0 0 0 1.9200 -0.2500 0.0000 C 0 0 0 0 0 0 2.9300 -0.2500 0.0000 C 0 0 0 0 0 0 3.4300 -1.1200 0.0000 C 0 0 0 0 0 0 2.9200 -1.9900 0.0000 C 0 0 0 0 0 0 1.9200 -1.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (3191) ST077620 > (3191) C12H12N4O2S > (3191) 276.319030761719 > (3191) > (3191) 40 > (3191) G > (3191) 10 > (3191) MyriaScreenII > (3191) http://myriascreen.com/ > (3191) c1(c(nc(s1)NC)C(=O)N)NC(=O)c1ccccc1 > (3191) 2-(methylamino)-5-(phenylcarbonylamino)-1,3-thiazole-4-carboxamide > (3191) 6 > (3191) 4 > (3191) 1 > (3191) -2.91811585426331 > (3191) 0.176406413316727 > (3191) 2 > (3191) 4 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.0300 0.8700 0.0000 C 0 0 0 0 0 0 0.5200 0.0100 0.0000 C 0 0 0 0 0 0 1.5200 0.0100 0.0000 C 0 0 0 0 0 0 2.0100 0.8700 0.0000 C 0 0 0 0 0 0 1.5200 1.7300 0.0000 C 0 0 0 0 0 0 0.5200 1.7300 0.0000 C 0 0 0 0 0 0 2.0400 -0.8700 0.0000 N 0 0 0 0 0 0 3.0300 -0.8700 0.0000 C 0 0 0 0 0 0 3.5300 0.0100 0.0000 C 0 0 0 0 0 0 3.5300 -1.7300 0.0000 O 0 0 0 0 0 0 -0.1600 -0.7400 0.0000 N 0 0 0 0 0 0 -1.0600 -0.3000 0.0000 C 0 0 0 0 0 0 -0.9500 0.6700 0.0000 C 0 0 0 0 0 0 -1.7700 1.2400 0.0000 C 0 0 0 0 0 0 -2.6700 0.8300 0.0000 C 0 0 0 0 0 0 -2.7800 -0.1500 0.0000 C 0 0 0 0 0 0 -1.9700 -0.7400 0.0000 C 0 0 0 0 0 0 -3.5300 1.3900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 10 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (3192) ST077668 > (3192) C15H18N2O > (3192) 242.32080078125 > (3192) > (3192) 40 > (3192) H > (3192) 10 > (3192) MyriaScreenII > (3192) http://myriascreen.com/ > (3192) c12c(C(CCC2)NC(C)=O)[nH]c2c1cc(C)cc2 > (3192) N-(6-methyl-1,2,3,4,9-pentahydro-4aH-carbazolyl)acetamide > (3192) 3 > (3192) 4 > (3192) 1 > (3192) -4.17600536346436 > (3192) 3.60261011123657 > (3192) 1 > (3192) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 3.4600 -0.9900 0.0000 N 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 1.7200 -1.0100 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 -0.0100 -1.0100 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7200 -1.0100 0.0000 C 0 0 0 0 0 0 -1.7200 0.0100 0.0000 C 0 0 0 0 0 0 -0.8700 0.5100 0.0000 C 0 0 0 0 0 0 -0.0100 0.0100 0.0000 C 0 0 0 0 0 0 -2.6000 0.5100 0.0000 O 0 0 0 0 0 0 -3.4800 -0.0100 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0100 0.0000 C 0 0 0 0 0 0 -4.3200 -1.5000 0.0000 C 0 0 0 0 0 0 -5.1900 -1.0100 0.0000 C 0 0 0 0 0 0 -5.1900 -0.0100 0.0000 C 0 0 0 0 0 0 -4.3300 0.4900 0.0000 C 0 0 0 0 0 0 1.7200 0.0100 0.0000 O 0 0 0 0 0 0 3.4800 0.0100 0.0000 C 0 0 0 0 0 0 4.3400 0.5100 0.0000 C 0 0 0 0 0 0 5.1900 0.0100 0.0000 C 0 0 0 0 0 0 5.1900 -0.9900 0.0000 C 0 0 0 0 0 0 4.3200 -1.4800 0.0000 C 0 0 0 0 0 0 4.3400 1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 23 1 0 2 3 1 0 3 4 1 0 3 18 2 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 20 21 1 0 20 24 1 0 21 22 1 0 22 23 1 0 M END > (3193) ST077731 > (3193) C20H24N2O2 > (3193) 324.4228515625 > (3193) HClO4 > (3193) 40 > (3193) A > (3193) 11 > (3193) MyriaScreenII > (3193) http://myriascreen.com/ > (3193) C(N1CC(CCC1)C)C(Nc1ccc(Oc2ccccc2)cc1)=O > (3193) 2-(3-methylpiperidyl)-N-(4-phenoxyphenyl)acetamide > (3193) 4 > (3193) 4 > (3193) 2 > (3193) -4.79678583145142 > (3193) 4.30438375473022 > (3193) 2 > (3193) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.6600 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 N 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 -0.4800 0.0000 N 0 0 0 0 0 0 -0.8300 -1.9200 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 1.6300 -0.5100 0.0000 C 0 0 0 0 0 0 1.6300 0.4500 0.0000 C 0 0 0 0 0 0 2.4700 0.9100 0.0000 C 0 0 0 0 0 0 3.3300 0.4500 0.0000 C 0 0 0 0 0 0 3.3300 -0.5100 0.0000 C 0 0 0 0 0 0 2.4700 -1.0100 0.0000 C 0 0 0 0 0 0 0.8300 0.9600 0.0000 N 0 0 0 0 0 0 -2.4900 0.9600 0.0000 C 0 0 0 0 0 0 -3.3200 0.4900 0.0000 O 0 0 0 0 0 0 -2.5000 1.9200 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 14 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 2 0 15 17 1 0 M END > (3194) ST077778 > (3194) C12H14N4O > (3194) 230.269515991211 > (3194) > (3194) 40 > (3194) B > (3194) 11 > (3194) MyriaScreenII > (3194) http://myriascreen.com/ > (3194) c1(c(n(Cc2ccccc2)c(n1)C)N)C(=O)N > (3194) 5-amino-2-methyl-1-benzylimidazole-4-carboxamide > (3194) 5 > (3194) 4 > (3194) 2 > (3194) -3.30516028404236 > (3194) 1.72899830341339 > (3194) 1 > (3194) 4 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.4700 -0.9300 0.0000 C 0 0 0 0 0 0 -0.4600 -0.4600 0.0000 C 0 0 0 0 0 0 -0.4600 0.4700 0.0000 O 0 0 0 0 0 0 0.4700 0.9300 0.0000 C 0 0 0 0 0 0 0.4700 1.8500 0.0000 C 0 0 0 0 0 0 -0.4600 2.3200 0.0000 C 0 0 0 0 0 0 1.3900 2.3200 0.0000 C 0 0 0 0 0 0 -1.3900 -0.9300 0.0000 C 0 0 0 0 0 0 -2.3200 -0.4600 0.0000 C 0 0 0 0 0 0 -3.2500 -0.9300 0.0000 C 0 0 0 0 0 0 -3.2500 -1.8500 0.0000 C 0 0 0 0 0 0 -2.3200 -2.3200 0.0000 C 0 0 0 0 0 0 -1.3900 -1.8500 0.0000 C 0 0 0 0 0 0 0.4700 -1.8500 0.0000 O 0 0 0 0 0 0 1.3900 -0.4600 0.0000 C 0 0 0 0 0 0 2.3200 -0.9300 0.0000 C 0 0 0 0 0 0 3.2500 -0.4600 0.0000 C 0 0 0 0 0 0 3.2500 0.4700 0.0000 C 0 0 0 0 0 0 2.3200 0.9300 0.0000 C 0 0 0 0 0 0 1.3900 0.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 15 1 0 2 3 1 0 2 8 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (3195) ST077860 > (3195) C18H20O2 > (3195) 268.355590820313 > (3195) > (3195) 40 > (3195) C > (3195) 11 > (3195) MyriaScreenII > (3195) http://myriascreen.com/ > (3195) C(C(OCC(C)C)c1ccccc1)(=O)c1ccccc1 > (3195) 2-(2-methylpropoxy)-1,2-diphenylethan-1-one > (3195) 2 > (3195) 4 > (3195) 4 > (3195) -4.74794912338257 > (3195) 4.66263771057129 > (3195) 2 > (3195) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 31 0 0 0 0 0 0 0 0999 V2000 -2.8300 -0.0700 0.0000 C 0 0 0 0 0 0 -2.2500 0.7400 0.0000 C 0 0 0 0 0 0 -1.2400 0.6300 0.0000 C 0 0 0 0 0 0 -0.6600 1.4500 0.0000 C 0 0 0 0 0 0 0.3400 1.3500 0.0000 N 0 0 0 0 0 0 0.8700 2.0700 0.0000 C 0 0 0 0 0 0 1.8700 2.0600 0.0000 C 0 0 0 0 0 0 2.4700 2.8600 0.0000 C 0 0 0 0 0 0 3.4200 2.5400 0.0000 C 0 0 0 0 0 0 3.4100 1.5400 0.0000 C 0 0 0 0 0 0 2.4500 1.2300 0.0000 O 0 0 0 0 0 0 4.2700 1.0200 0.0000 C 0 0 0 0 0 0 5.1500 1.5200 0.0000 C 0 0 0 0 0 0 5.1600 2.5200 0.0000 C 0 0 0 0 0 0 4.3000 3.0300 0.0000 C 0 0 0 0 0 0 0.3700 2.9400 0.0000 O 0 0 0 0 0 0 -1.0800 2.3600 0.0000 C 0 0 0 0 0 0 -2.0700 2.4700 0.0000 C 0 0 0 0 0 0 -2.6500 1.6600 0.0000 C 0 0 0 0 0 0 -3.8400 -0.0800 0.0000 N 0 0 0 0 0 0 -4.1400 -1.0400 0.0000 C 0 0 0 0 0 0 -3.3400 -1.6200 0.0000 C 0 0 0 0 0 0 -2.5100 -1.0200 0.0000 N 0 0 0 0 0 0 -3.4400 -2.6200 0.0000 C 0 0 0 0 0 0 -4.3500 -3.0300 0.0000 C 0 0 0 0 0 0 -5.1600 -2.4500 0.0000 C 0 0 0 0 0 0 -5.0600 -1.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 23 2 0 2 3 1 0 2 19 2 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 1 0 6 7 1 0 6 16 2 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 2 0 18 19 1 0 20 21 1 0 21 22 2 0 21 27 1 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (3196) ST077864 > (3196) C22H15N3O2 > (3196) 353.380126953125 > (3196) > (3196) 40 > (3196) D > (3196) 11 > (3196) MyriaScreenII > (3196) http://myriascreen.com/ > (3196) c1(c2cc(NC(c3cc4ccccc4o3)=O)ccc2)[nH]c2ccccc2n1 > (3196) N-(3-benzimidazol-2-ylphenyl)benzo[d]furan-2-ylcarboxamide > (3196) 5 > (3196) 4 > (3196) 1 > (3196) -5.22297525405884 > (3196) 5.51565217971802 > (3196) 2 > (3196) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -2.0400 -1.1300 0.0000 C 0 0 0 0 0 0 -2.2400 -0.1900 0.0000 C 0 0 0 0 0 0 -1.6200 0.6400 0.0000 C 0 0 0 0 0 0 -2.0400 1.5500 0.0000 C 0 0 0 0 0 0 -3.0200 1.6700 0.0000 C 0 0 0 0 0 0 -3.6400 0.8900 0.0000 C 0 0 0 0 0 0 -3.2300 -0.0600 0.0000 C 0 0 0 0 0 0 -3.4800 2.6200 0.0000 N 0 0 0 0 0 0 -2.9000 3.4400 0.0000 C 0 0 0 0 0 0 -1.9100 3.3200 0.0000 C 0 0 0 0 0 0 -1.2900 2.5400 0.0000 O 0 0 0 0 0 0 -0.3400 2.9100 0.0000 C 0 0 0 0 0 0 -0.3400 3.8600 0.0000 C 0 0 0 0 0 0 -1.3300 4.1500 0.0000 C 0 0 0 0 0 0 0.6000 2.5800 0.0000 C 0 0 0 0 0 0 1.3500 3.2400 0.0000 C 0 0 0 0 0 0 2.3000 2.9500 0.0000 C 0 0 0 0 0 0 2.5100 2.0000 0.0000 C 0 0 0 0 0 0 1.7600 1.3500 0.0000 C 0 0 0 0 0 0 0.8500 1.6300 0.0000 C 0 0 0 0 0 0 3.6400 1.6700 0.0000 Cl 0 0 0 0 0 0 -3.3200 4.3600 0.0000 O 0 0 0 0 0 0 -2.6100 -1.8800 0.0000 N 0 0 0 0 0 0 -2.1100 -2.7000 0.0000 C 0 0 0 0 0 0 -1.1200 -2.4600 0.0000 C 0 0 0 0 0 0 -1.0800 -1.5100 0.0000 N 0 0 0 0 0 0 -0.4300 -3.1600 0.0000 C 0 0 0 0 0 0 -0.7100 -4.1100 0.0000 C 0 0 0 0 0 0 -1.6700 -4.3600 0.0000 C 0 0 0 0 0 0 -2.3600 -3.6500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 26 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 22 2 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 23 24 1 0 24 25 2 0 24 30 1 0 25 26 1 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (3197) ST077873 > (3197) C24H16ClN3O2 > (3197) 413.862762451172 > (3197) > (3197) 40 > (3197) E > (3197) 11 > (3197) MyriaScreenII > (3197) http://myriascreen.com/ > (3197) c1(c2ccc(NC(c3oc(c4ccc(Cl)cc4)cc3)=O)cc2)[nH]c2ccccc2n1 > (3197) N-(4-benzimidazol-2-ylphenyl)[5-(4-chlorophenyl)(2-furyl)]carboxamide > (3197) 5 > (3197) 3 > (3197) 1 > (3197) -5.64408922195435 > (3197) 6.2925009727478 > (3197) 2 > (3197) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -0.4200 -1.7500 0.0000 C 0 0 0 0 0 0 0.4400 -1.2400 0.0000 C 0 0 0 0 0 0 1.3100 -1.7500 0.0000 C 0 0 0 0 0 0 1.3100 -2.7500 0.0000 C 0 0 0 0 0 0 0.4400 -3.2400 0.0000 O 0 0 0 0 0 0 -0.4200 -2.7500 0.0000 C 0 0 0 0 0 0 -1.2900 -3.2500 0.0000 C 0 0 0 0 0 0 2.1700 -3.2500 0.0000 N 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.7400 0.0000 N 0 0 0 0 0 0 0.4400 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4200 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4400 1.7600 0.0000 C 0 0 0 0 0 0 1.3100 1.2500 0.0000 C 0 0 0 0 0 0 1.3100 0.2600 0.0000 C 0 0 0 0 0 0 0.4400 2.7500 0.0000 O 0 0 0 0 0 0 -0.4200 3.2500 0.0000 C 0 0 0 0 0 0 -1.2900 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.7500 0.0000 O 0 0 0 0 0 0 -1.2900 -0.2500 0.0000 O 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.7500 0.0000 O 0 0 0 0 0 0 -3.0300 2.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 19 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 9 10 3 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (3198) ST077907 > (3198) C18H20N2O5 > (3198) 344.367279052734 > (3198) > (3198) 40 > (3198) F > (3198) 11 > (3198) MyriaScreenII > (3198) http://myriascreen.com/ > (3198) C=1(C(C(=C(N)OC1C)C#N)c1ccc(OC)cc1)C(=O)OCCOC > (3198) 2-methoxyethyl 6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxy late > (3198) 7 > (3198) 4 > (3198) 5 > (3198) -3.97404193878174 > (3198) 1.80497932434082 > (3198) 5 > (3198) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 3.5000 -1.7300 0.0000 C 0 0 0 0 0 0 3.0000 -0.8700 0.0000 C 0 0 0 0 0 0 2.0000 -0.8700 0.0000 C 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 2.0000 0.8700 0.0000 C 0 0 0 0 0 0 3.0000 0.8700 0.0000 C 0 0 0 0 0 0 3.5000 0.0000 0.0000 C 0 0 0 0 0 0 1.5000 1.7300 0.0000 O 0 0 0 0 0 0 2.0000 2.6000 0.0000 C 0 0 0 0 0 0 1.5000 3.4600 0.0000 C 0 0 0 0 0 0 2.0000 4.3300 0.0000 C 0 0 0 0 0 0 4.5000 -1.7300 0.0000 O 0 0 0 0 0 0 3.0000 -2.6000 0.0000 C 0 0 0 0 0 0 2.0000 -2.6000 0.0000 C 0 0 0 0 0 0 1.5000 -3.4600 0.0000 N 0 0 0 0 0 0 0.5000 -3.4600 0.0000 C 0 0 0 0 0 0 0.0000 -4.3300 0.0000 C 0 0 0 0 0 0 -1.0000 -4.3300 0.0000 C 0 0 0 0 0 0 -1.5000 -3.4600 0.0000 C 0 0 0 0 0 0 -2.5000 -3.4600 0.0000 C 0 0 0 0 0 0 -3.0000 -2.6000 0.0000 C 0 0 0 0 0 0 -4.0000 -2.6000 0.0000 C 0 0 0 0 0 0 -4.5000 -1.7300 0.0000 C 0 0 0 0 0 0 -4.0000 -0.8700 0.0000 N 0 0 0 0 0 0 -3.0000 -0.8700 0.0000 C 0 0 0 0 0 0 -2.5000 -1.7300 0.0000 C 0 0 0 0 0 0 -1.0000 -2.6000 0.0000 C 0 0 0 0 0 0 0.0000 -2.6000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 28 2 0 17 18 2 0 18 19 1 0 19 20 1 0 19 27 2 0 20 21 1 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 27 28 1 0 M END > (3199) ST077908 > (3199) C24H26N2O2 > (3199) 374.482727050781 > (3199) > (3199) 40 > (3199) G > (3199) 11 > (3199) MyriaScreenII > (3199) http://myriascreen.com/ > (3199) C(c1ccc(cc1)OCCC)(=O)CCNc1ccc(Cc2ccncc2)cc1 > (3199) 1-(4-propoxyphenyl)-3-{[4-(4-pyridylmethyl)phenyl]amino}propan-1-one > (3199) 4 > (3199) 4 > (3199) 5 > (3199) -5.44262266159058 > (3199) 5.35751390457153 > (3199) 2 > (3199) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 -1.5800 -2.2700 0.0000 C 0 0 0 0 0 0 -2.5300 -2.5800 0.0000 C 0 0 0 0 0 0 -2.5300 -3.5900 0.0000 N 0 0 0 0 0 0 -1.5700 -3.9000 0.0000 C 0 0 0 0 0 0 -0.9800 -3.0800 0.0000 C 0 0 0 0 0 0 0.0100 -3.1900 0.0000 C 0 0 0 0 0 0 0.4200 -4.1000 0.0000 C 0 0 0 0 0 0 -0.1700 -4.9100 0.0000 C 0 0 0 0 0 0 -1.1700 -4.8100 0.0000 C 0 0 0 0 0 0 -3.3400 -4.1800 0.0000 C 0 0 0 0 0 0 -3.3400 -1.9900 0.0000 C 0 0 0 0 0 0 -4.2500 -2.4100 0.0000 C 0 0 0 0 0 0 -5.0600 -1.8200 0.0000 C 0 0 0 0 0 0 -4.9600 -0.8200 0.0000 C 0 0 0 0 0 0 -4.0400 -0.4200 0.0000 C 0 0 0 0 0 0 -3.2300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.2700 -1.3200 0.0000 C 0 0 0 0 0 0 -0.2900 -1.1100 0.0000 C 0 0 0 0 0 0 -0.0500 -1.3700 0.0000 O 0 0 0 0 0 0 0.0200 -0.1500 0.0000 N 0 0 0 0 0 0 1.0000 0.0500 0.0000 C 0 0 0 0 0 0 1.3100 1.0000 0.0000 C 0 0 0 0 0 0 2.2900 1.2100 0.0000 C 0 0 0 0 0 0 2.6900 2.1300 0.0000 C 0 0 0 0 0 0 3.6800 2.0200 0.0000 C 0 0 0 0 0 0 3.8900 1.0400 0.0000 N 0 0 0 0 0 0 3.0200 0.5400 0.0000 C 0 0 0 0 0 0 4.2700 2.8200 0.0000 C 0 0 0 0 0 0 3.8600 3.7300 0.0000 C 0 0 0 0 0 0 2.8700 3.8300 0.0000 C 0 0 0 0 0 0 2.2800 3.0300 0.0000 C 0 0 0 0 0 0 2.4600 4.7500 0.0000 O 0 0 0 0 0 0 1.4700 4.8500 0.0000 C 0 0 0 0 0 0 -1.9400 -0.5700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 17 34 2 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 27 2 0 24 25 2 0 24 31 1 0 25 26 1 0 25 28 1 0 26 27 1 0 28 29 2 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 M END > (3200) ST077942 > (3200) C28H25N3O3 > (3200) 451.524932861328 > (3200) > (3200) 40 > (3200) H > (3200) 11 > (3200) MyriaScreenII > (3200) http://myriascreen.com/ > (3200) c1(c(n(C)c2c1cccc2)c1ccccc1)C(C(=O)NCCc1c2c(ccc(c2)OC)[nH]c1)=O > (3200) N-[2-(5-methoxyindol-3-yl)ethyl]-2-(1-methyl-2-phenylindol-3-yl)-2-oxoacetamid e > (3200) 6 > (3200) 3 > (3200) 6 > (3200) -6.20465707778931 > (3200) 6.85488367080688 > (3200) 3 > (3200) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.6800 0.0000 0.0000 N 0 0 0 0 0 0 -2.5200 0.4900 0.0000 C 0 0 0 0 0 0 -2.5200 1.4600 0.0000 N 0 0 0 0 0 0 -0.8400 1.4600 0.0000 N 0 0 0 0 0 0 -0.8400 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0.8400 0.4900 0.0000 C 0 0 0 0 0 0 1.6800 0.0000 0.0000 C 0 0 0 0 0 0 2.5200 0.4800 0.0000 N 0 0 0 0 0 0 3.3500 0.0000 0.0000 C 0 0 0 0 0 0 3.3500 -0.9700 0.0000 C 0 0 0 0 0 0 4.1900 -1.4600 0.0000 C 0 0 0 0 0 0 5.0300 -0.9700 0.0000 C 0 0 0 0 0 0 5.0300 0.0000 0.0000 C 0 0 0 0 0 0 4.1900 0.4800 0.0000 C 0 0 0 0 0 0 5.8700 -1.4600 0.0000 C 0 0 0 0 0 0 1.6700 -0.9700 0.0000 O 0 0 0 0 0 0 -3.3500 0.0000 0.0000 C 0 0 0 0 0 0 -4.1900 0.4900 0.0000 C 0 0 0 0 0 0 -5.0300 0.0000 0.0000 C 0 0 0 0 0 0 -5.8700 0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 22 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (3201) R685739 > (3201) C15H21N5OS > (3201) 319.430847167969 > (3201) > (3201) 41 > (3201) A > (3201) 2 > (3201) MyriaScreenII > (3201) http://myriascreen.com/ > (3201) n1(c(nnc1SCC(Nc1ccc(cc1)C)=O)CCCC)N > (3201) 2-(4-amino-5-butyl(1,2,4-triazol-3-ylthio))-N-(4-methylphenyl)acetamide > (3201) 6 > (3201) 4 > (3201) 6 > (3201) -4.64055109024048 > (3201) 4.64604711532593 > (3201) 1 > (3201) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 2.1100 -0.9700 0.0000 N 0 0 0 0 0 0 1.2700 -0.4900 0.0000 C 0 0 0 0 0 0 1.2700 0.4900 0.0000 C 0 0 0 0 0 0 2.9500 0.4900 0.0000 N 0 0 0 0 0 0 2.9500 -0.4900 0.0000 C 0 0 0 0 0 0 3.7900 -0.9700 0.0000 S 0 0 0 0 0 0 0.4200 0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 1.9500 0.0000 C 0 0 0 0 0 0 -0.4200 2.4300 0.0000 C 0 0 0 0 0 0 0.4200 1.9500 0.0000 C 0 0 0 0 0 0 -2.1000 2.4300 0.0000 C 0 0 0 0 0 0 -2.1000 3.4100 0.0000 C 0 0 0 0 0 0 -2.9500 3.9000 0.0000 C 0 0 0 0 0 0 -3.7900 3.4100 0.0000 C 0 0 0 0 0 0 -3.7900 2.4300 0.0000 C 0 0 0 0 0 0 -2.9500 1.9500 0.0000 C 0 0 0 0 0 0 2.1100 -1.9500 0.0000 C 0 0 0 0 0 0 1.2700 -2.4300 0.0000 C 0 0 0 0 0 0 1.2700 -3.4100 0.0000 C 0 0 0 0 0 0 2.1100 -3.9000 0.0000 C 0 0 0 0 0 0 2.9600 -3.4100 0.0000 C 0 0 0 0 0 0 2.9600 -2.4300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (3202) R688754 > (3202) C21H16N2S > (3202) 328.437530517578 > (3202) > (3202) 41 > (3202) B > (3202) 2 > (3202) MyriaScreenII > (3202) http://myriascreen.com/ > (3202) n1(cc([nH]c1=S)c1ccc(cc1)c1ccccc1)c1ccccc1 > (3202) 1-phenyl-4-(4-phenylphenyl)-4-imidazoline-2-thione > (3202) 2 > (3202) 4 > (3202) 0 > (3202) -5.30210447311401 > (3202) 5.75041341781616 > (3202) 0 > (3202) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.5100 1.2100 0.0000 C 0 0 0 0 0 0 -2.5100 0.2400 0.0000 N 0 0 0 0 0 0 -1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 N 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 1.6700 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -1.6900 0.0000 C 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 2.5100 -1.6900 0.0000 O 0 0 0 0 0 0 3.3400 -1.2100 0.0000 C 0 0 0 0 0 0 4.1800 -1.6900 0.0000 C 0 0 0 0 0 0 -3.3400 -0.2400 0.0000 C 0 0 0 0 0 0 -4.1800 0.2400 0.0000 C 0 0 0 0 0 0 -4.1800 1.2100 0.0000 C 0 0 0 0 0 0 -3.3400 1.6900 0.0000 C 0 0 0 0 0 0 0.2300 1.6000 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (3203) R688908 > (3203) C15H15BrN2O > (3203) 319.200988769531 > (3203) > (3203) 41 > (3203) C > (3203) 2 > (3203) MyriaScreenII > (3203) http://myriascreen.com/ > (3203) c12n(cc(n2)c2ccc(cc2)OCC)cccc1.Br > (3203) 4-ethoxy-1-(4-hydroimidazo[1,2-a]pyridin-2-yl)benzene, bromide > (3203) 3 > (3203) 4 > (3203) 1 > (3203) -4.94569730758667 > (3203) 5.43850231170654 > (3203) 1 > (3203) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.6700 0.8100 0.0000 C 0 0 0 0 0 0 -1.6700 -0.1600 0.0000 C 0 0 0 0 0 0 -0.8400 -0.6400 0.0000 C 0 0 0 0 0 0 0.0000 -0.1600 0.0000 N 0 0 0 0 0 0 0.0000 0.8100 0.0000 C 0 0 0 0 0 0 0.8400 1.2900 0.0000 N 0 0 0 0 0 0 0.8400 -0.6400 0.0000 C 0 0 0 0 0 0 1.6700 -0.1600 0.0000 C 0 0 0 0 0 0 2.5100 -0.6400 0.0000 C 0 0 0 0 0 0 3.3500 -0.1600 0.0000 C 0 0 0 0 0 0 3.3500 0.8100 0.0000 C 0 0 0 0 0 0 2.5100 1.2900 0.0000 C 0 0 0 0 0 0 1.6700 0.8100 0.0000 C 0 0 0 0 0 0 2.5100 -1.6100 0.0000 C 0 0 0 0 0 0 1.6700 -2.0900 0.0000 N 0 0 0 0 0 0 -2.5100 -0.6400 0.0000 C 0 0 0 0 0 0 -3.3500 -0.1600 0.0000 C 0 0 0 0 0 0 -3.3500 0.8100 0.0000 C 0 0 0 0 0 0 -2.5100 1.2900 0.0000 C 0 0 0 0 0 0 -0.7500 2.0900 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 3 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (3204) R688916 > (3204) C16H14ClN3 > (3204) 283.760070800781 > (3204) > (3204) 41 > (3204) D > (3204) 2 > (3204) MyriaScreenII > (3204) http://myriascreen.com/ > (3204) c12c(CN(C2=N)Cc2c(cccc2)C#N)cccc1.Cl > (3204) 2-[(1-iminoisoindolin-2-yl)methyl]benzenecarbonitrile, chloride > (3204) 3 > (3204) 4 > (3204) 2 > (3204) -4.44016027450562 > (3204) 4.03156757354736 > (3204) 0 > (3204) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 O 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > (3205) R689602 > (3205) C16H13ClN2O > (3205) 284.744812011719 > (3205) > (3205) 41 > (3205) E > (3205) 2 > (3205) MyriaScreenII > (3205) http://myriascreen.com/ > (3205) c12c(ncn(c1=O)Cc1ccc(cc1)C)ccc(c2)Cl > (3205) 6-chloro-3-[(4-methylphenyl)methyl]-3-hydroquinazolin-4-one > (3205) 3 > (3205) 4 > (3205) 1 > (3205) -4.46782207489014 > (3205) 3.81043744087219 > (3205) 1 > (3205) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 O 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.5000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (3206) R689610 > (3206) C16H13ClN2O > (3206) 284.744812011719 > (3206) > (3206) 41 > (3206) F > (3206) 2 > (3206) MyriaScreenII > (3206) http://myriascreen.com/ > (3206) c12c(ncn(c1=O)Cc1ccc(cc1)C)cc(cc2)Cl > (3206) 7-chloro-3-[(4-methylphenyl)methyl]-3-hydroquinazolin-4-one > (3206) 3 > (3206) 4 > (3206) 1 > (3206) -4.46482419967651 > (3206) 3.80584812164307 > (3206) 1 > (3206) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 N 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 O 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 1.0000 0.0000 Cl 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > (3207) R689645 > (3207) C16H12Cl2N2O > (3207) 319.189575195313 > (3207) > (3207) 41 > (3207) G > (3207) 2 > (3207) MyriaScreenII > (3207) http://myriascreen.com/ > (3207) c12c(ncn(c1=O)Cc1ccc(cc1)C)c(cc(c2)Cl)Cl > (3207) 6,8-dichloro-3-[(4-methylphenyl)methyl]-3-hydroquinazolin-4-one > (3207) 3 > (3207) 4 > (3207) 1 > (3207) -4.75547075271606 > (3207) 4.5129656791687 > (3207) 1 > (3207) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.0000 0.0000 N 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 N 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 N 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 N 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 4.7600 0.5000 0.0000 Cl 0 0 0 0 0 0 4.7600 -1.5000 0.0000 Cl 0 0 0 0 0 0 0.4300 0.0000 0.0000 O 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 O 0 0 0 0 0 0 -4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 17 1 0 15 16 2 0 20 21 1 0 M END > (3208) R690198 > (3208) C12H11Cl2N5O2 > (3208) 328.1572265625 > (3208) > (3208) 41 > (3208) H > (3208) 2 > (3208) MyriaScreenII > (3208) http://myriascreen.com/ > (3208) n1c(nc(nc1C)NC(Nc1cc(c(cc1)Cl)Cl)=O)OC > (3208) [(3,4-dichlorophenyl)amino]-N-(6-methoxy-4-methyl(1,3,5-triazin-2-yl))carboxam ide > (3208) 7 > (3208) 4 > (3208) 1 > (3208) -3.66839981079102 > (3208) 1.64838850498199 > (3208) 2 > (3208) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.1000 0.7300 0.0000 N 0 0 0 0 0 0 -1.2600 1.2100 0.0000 N 0 0 0 0 0 0 -1.2600 2.1800 0.0000 C 0 0 0 0 0 0 -2.9400 2.1700 0.0000 N 0 0 0 0 0 0 -2.9300 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 O 0 0 0 0 0 0 -1.2600 -1.6900 0.0000 C 0 0 0 0 0 0 -0.4200 -2.1800 0.0000 C 0 0 0 0 0 0 0.4200 -1.6900 0.0000 C 0 0 0 0 0 0 1.2600 -2.1700 0.0000 C 0 0 0 0 0 0 2.1000 -1.6900 0.0000 C 0 0 0 0 0 0 2.1000 -0.7200 0.0000 C 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.7200 0.0000 C 0 0 0 0 0 0 2.9400 -0.2400 0.0000 Cl 0 0 0 0 0 0 -2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 -2.9300 -0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 -2.1800 0.0000 C 0 0 0 0 0 0 -2.9300 -1.6900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 6 1 0 2 3 2 0 3 4 1 0 4 5 2 0 6 7 1 0 7 8 1 0 7 9 1 0 7 18 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 18 19 1 0 18 20 1 0 18 21 1 0 M END > (3209) R690236 > (3209) C16H22ClN3O > (3209) 307.822998046875 > (3209) > (3209) 41 > (3209) A > (3209) 3 > (3209) MyriaScreenII > (3209) http://myriascreen.com/ > (3209) n1(ncnc1)CC(O)(CCc1ccc(cc1)Cl)C(C)(C)C > (3209) 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazolylmethyl)pentan-3-ol > (3209) 4 > (3209) 4 > (3209) 5 > (3209) -4.84068775177002 > (3209) 4.95237636566162 > (3209) 1 > (3209) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 N 0 0 0 0 0 0 -1.7300 2.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 2.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 2.2500 0.0000 C 0 0 0 0 0 0 1.7300 3.2500 0.0000 N 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -2.2500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 3 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (3210) R690708 > (3210) C14H9ClN2 > (3210) 240.691635131836 > (3210) > (3210) 41 > (3210) B > (3210) 3 > (3210) MyriaScreenII > (3210) http://myriascreen.com/ > (3210) c1cncc(c1)/C=C(\C#N)c1ccc(cc1)Cl > (3210) (2E)-2-(4-chlorophenyl)-3-(3-pyridyl)prop-2-enenitrile > (3210) 2 > (3210) 4 > (3210) 1 > (3210) -4.06008815765381 > (3210) 3.21955227851868 > (3210) 0 > (3210) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 O 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 2.7500 0.0000 C 0 0 0 0 0 0 0.4300 3.2500 0.0000 C 0 0 0 0 0 0 -0.4300 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 2.2500 0.0000 F 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 O 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 2.1700 -2.7500 0.0000 C 0 0 0 0 0 0 3.0300 -3.2500 0.0000 C 0 0 0 0 0 0 3.9000 -2.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 O 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 N 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 O 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 24 25 1 0 24 28 2 0 25 26 1 0 26 27 1 0 M END > (3211) R691410 > (3211) C21H16FNO5 > (3211) 381.360168457031 > (3211) > (3211) 41 > (3211) C > (3211) 3 > (3211) MyriaScreenII > (3211) http://myriascreen.com/ > (3211) C1(=C(Oc2c(C1c1ccccc1F)c(oc1c2cccc1)=O)N)C(OCC)=O > (3211) ethyl 2-amino-4-(2-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate > (3211) 6 > (3211) 4 > (3211) 4 > (3211) -4.80215454101563 > (3211) 4.19671630859375 > (3211) 5 > (3211) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.1400 0.5000 0.0000 C 0 0 0 0 0 0 -3.1400 -0.5000 0.0000 C 0 0 0 0 0 0 -2.2700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.4000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3900 0.5100 0.0000 C 0 0 0 0 0 0 -2.2700 1.0000 0.0000 C 0 0 0 0 0 0 -0.4500 0.8100 0.0000 C 0 0 0 0 0 0 0.1400 0.0000 0.0000 N 0 0 0 0 0 0 -0.4500 -0.8100 0.0000 C 0 0 0 0 0 0 -0.1400 -1.7600 0.0000 O 0 0 0 0 0 0 1.1400 0.0000 0.0000 C 0 0 0 0 0 0 1.6400 -0.8700 0.0000 C 0 0 0 0 0 0 2.6400 -0.8700 0.0000 C 0 0 0 0 0 0 3.1400 -1.7300 0.0000 C 0 0 0 0 0 0 1.1400 -1.7300 0.0000 C 0 0 0 0 0 0 1.6400 0.8700 0.0000 C 0 0 0 0 0 0 2.6400 0.8700 0.0000 O 0 0 0 0 0 0 1.1400 1.7300 0.0000 O 0 0 0 0 0 0 -0.1400 1.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 19 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 11 16 1 0 12 13 1 0 12 15 1 0 13 14 1 0 16 17 1 0 16 18 2 0 M END > (3212) R691860 > (3212) C14H15NO4 > (3212) 261.277435302734 > (3212) > (3212) 41 > (3212) D > (3212) 3 > (3212) MyriaScreenII > (3212) http://myriascreen.com/ > (3212) c1ccc2c(c1)C(N(C2=O)C(C(CC)C)C(O)=O)=O > (3212) 2-(1,3-dioxobenzo[c]azolin-2-yl)-3-methylpentanoic acid > (3212) 5 > (3212) 4 > (3212) 4 > (3212) -3.21132016181946 > (3212) 0.653930306434631 > (3212) 4 > (3212) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -4.7600 -0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 N 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 10 16 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (3213) R714518 > (3213) C14H28N2O > (3213) 240.389205932617 > (3213) > (3213) 41 > (3213) E > (3213) 3 > (3213) MyriaScreenII > (3213) http://myriascreen.com/ > (3213) C1CCCC(C1)NC(NC(CCCCC)C)=O > (3213) N-cyclohexyl[(methylhexyl)amino]carboxamide > (3213) 3 > (3213) 4 > (3213) 6 > (3213) -4.70031833648682 > (3213) 5.57094430923462 > (3213) 1 > (3213) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (3214) R714658 > (3214) C14H26N2O > (3214) 238.373321533203 > (3214) > (3214) 41 > (3214) F > (3214) 3 > (3214) MyriaScreenII > (3214) http://myriascreen.com/ > (3214) C1CCCC(C1)NC(NCC1CCCCC1)=O > (3214) N-cyclohexyl[(cyclohexylmethyl)amino]carboxamide > (3214) 3 > (3214) 4 > (3214) 3 > (3214) -4.60342693328857 > (3214) 5.36182308197021 > (3214) 1 > (3214) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 12 14 1 0 M END > (3215) R714771 > (3215) C13H26N2O > (3215) 226.362319946289 > (3215) > (3215) 41 > (3215) G > (3215) 3 > (3215) MyriaScreenII > (3215) http://myriascreen.com/ > (3215) C1CCCC(C1)NC(NC(CC(C)C)C)=O > (3215) [(1,3-dimethylbutyl)amino]-N-cyclohexylcarboxamide > (3215) 3 > (3215) 4 > (3215) 4 > (3215) -4.46928596496582 > (3215) 5.07383728027344 > (3215) 1 > (3215) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -5.2000 -0.5000 0.0000 C 0 0 0 0 0 0 -5.2000 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 N 0 0 0 0 0 0 4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 5.2000 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 10 19 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 M END > (3216) R714828 > (3216) C16H33N3O > (3216) 283.457641601563 > (3216) > (3216) 41 > (3216) H > (3216) 3 > (3216) MyriaScreenII > (3216) http://myriascreen.com/ > (3216) C1CCCC(C1)NC(NC(CCCN(CC)CC)C)=O > (3216) {[4-(diethylamino)-1-methylbutyl]amino}-N-cyclohexylcarboxamide > (3216) 4 > (3216) 4 > (3216) 7 > (3216) -4.77867031097412 > (3216) 5.00395536422729 > (3216) 1 > (3216) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -4.7600 -0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 N 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 O 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 4.7600 -1.0000 0.0000 O 0 0 0 0 0 0 -1.3000 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (3217) R714933 > (3217) C11H22N2O3 > (3217) 230.307357788086 > (3217) > (3217) 41 > (3217) A > (3217) 4 > (3217) MyriaScreenII > (3217) http://myriascreen.com/ > (3217) C1CCCC(C1)NC(NCCOCCO)=O > (3217) N-cyclohexyl{[2-(2-hydroxyethoxy)ethyl]amino}carboxamide > (3217) 5 > (3217) 4 > (3217) 7 > (3217) -3.23111462593079 > (3217) 1.38537681102753 > (3217) 3 > (3217) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 1.0000 0.0000 C 0 0 0 0 0 0 5.2000 0.5000 0.0000 C 0 0 0 0 0 0 5.2000 -0.5000 0.0000 C 0 0 0 0 0 0 4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 O 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 1.0000 0.0000 C 0 0 0 0 0 0 -5.2000 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (3218) R714976 > (3218) C17H26N2O > (3218) 274.406311035156 > (3218) > (3218) 41 > (3218) B > (3218) 4 > (3218) MyriaScreenII > (3218) http://myriascreen.com/ > (3218) c1c(ccc(c1)NC(NC1CCCCC1)=O)CCCC > (3218) N-(4-butylphenyl)(cyclohexylamino)carboxamide > (3218) 3 > (3218) 3 > (3218) 3 > (3218) -5.09095001220703 > (3218) 6.28034973144531 > (3218) 1 > (3218) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 O 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 N 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 O 0 0 0 0 0 0 1.7300 0.5000 0.0000 N 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 1.0000 0.0000 C 0 0 0 0 0 0 4.3300 2.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.5000 0.0000 C 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (3219) R715034 > (3219) C20H22N2O2 > (3219) 322.406951904297 > (3219) > (3219) 41 > (3219) C > (3219) 4 > (3219) MyriaScreenII > (3219) http://myriascreen.com/ > (3219) c1cccc(c1)C(=O)c1ccccc1NC(=O)NC1CCCCC1 > (3219) (cyclohexylamino)-N-[2-(phenylcarbonyl)phenyl]carboxamide > (3219) 4 > (3219) 4 > (3219) 2 > (3219) -5.01411104202271 > (3219) 5.33979511260986 > (3219) 2 > (3219) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.5000 0.0000 N 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 5.2000 -0.5000 0.0000 C 0 0 0 0 0 0 5.2000 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 O 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 1.0000 0.0000 C 0 0 0 0 0 0 -5.2000 0.5000 0.0000 C 0 0 0 0 0 0 -5.2000 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 17 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (3220) R715107 > (3220) C19H29N3O > (3220) 315.458892822266 > (3220) > (3220) 41 > (3220) D > (3220) 4 > (3220) MyriaScreenII > (3220) http://myriascreen.com/ > (3220) N1(CCC(CC1)NC(NC1CCCCC1)=O)Cc1ccccc1 > (3220) (cyclohexylamino)-N-[1-benzyl(4-piperidyl)]carboxamide > (3220) 4 > (3220) 4 > (3220) 2 > (3220) -4.97466993331909 > (3220) 5.17900371551514 > (3220) 1 > (3220) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 2.1700 -1.5000 0.0000 N 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5000 0.0000 N 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -4.7600 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 O 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -1.5000 0.0000 C 0 0 0 0 0 0 4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 4.7600 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 10 13 1 0 11 12 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (3221) R715158 > (3221) C17H26N2O > (3221) 274.406311035156 > (3221) > (3221) 41 > (3221) E > (3221) 4 > (3221) MyriaScreenII > (3221) http://myriascreen.com/ > (3221) N(C(Nc1ccc(cc1)C(CC)C)=O)C1CCCCC1 > (3221) N-cyclohexyl{[4-(methylpropyl)phenyl]amino}carboxamide > (3221) 3 > (3221) 3 > (3221) 2 > (3221) -5.09477758407593 > (3221) 6.29413938522339 > (3221) 1 > (3221) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.4300 -1.5000 0.0000 N 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 N 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -4.7600 0.5000 0.0000 Cl 0 0 0 0 0 0 -4.7600 -1.5000 0.0000 Cl 0 0 0 0 0 0 -0.4300 0.0000 0.0000 O 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 N 0 0 0 0 0 0 4.7600 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 6 11 1 0 7 8 2 0 7 10 1 0 8 9 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 19 21 1 0 M END > (3222) R715204 > (3222) C15H15Cl2N3O > (3222) 324.209106445313 > (3222) > (3222) 41 > (3222) F > (3222) 4 > (3222) MyriaScreenII > (3222) http://myriascreen.com/ > (3222) N(C(Nc1cc(c(cc1)Cl)Cl)=O)c1ccc(cc1)N(C)C > (3222) [(3,4-dichlorophenyl)amino]-N-[4-(dimethylamino)phenyl]carboxamide > (3222) 4 > (3222) 4 > (3222) 0 > (3222) -4.85693979263306 > (3222) 5.35531711578369 > (3222) 1 > (3222) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 7 1 0 5 8 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (3223) R715239 > (3223) C13H26N2O > (3223) 226.362319946289 > (3223) > (3223) 41 > (3223) G > (3223) 4 > (3223) MyriaScreenII > (3223) http://myriascreen.com/ > (3223) N(C(NC(C(C)(C)C)C)=O)C1CCCCC1 > (3223) N-cyclohexyl[(1,2,2-trimethylpropyl)amino]carboxamide > (3223) 3 > (3223) 4 > (3223) 2 > (3223) -4.46924257278442 > (3223) 5.07379388809204 > (3223) 1 > (3223) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -3.2700 -0.6400 0.0000 N 0 0 0 0 0 0 -2.2700 -0.8200 0.0000 C 0 0 0 0 0 0 -1.9300 -1.7700 0.0000 C 0 0 0 0 0 0 -1.9300 -2.7700 0.0000 O 0 0 0 0 0 0 -1.0600 -3.2800 0.0000 C 0 0 0 0 0 0 -1.0600 -4.2900 0.0000 C 0 0 0 0 0 0 -0.1800 -4.7900 0.0000 C 0 0 0 0 0 0 0.6900 -4.2900 0.0000 C 0 0 0 0 0 0 0.6900 -3.2800 0.0000 C 0 0 0 0 0 0 -0.1800 -2.7700 0.0000 C 0 0 0 0 0 0 -1.6300 -0.0500 0.0000 O 0 0 0 0 0 0 -3.9200 -1.4100 0.0000 C 0 0 0 0 0 0 -4.9100 -1.2400 0.0000 C 0 0 0 0 0 0 -5.5600 -2.0100 0.0000 C 0 0 0 0 0 0 -5.2100 -2.9600 0.0000 C 0 0 0 0 0 0 -4.2200 -3.1300 0.0000 C 0 0 0 0 0 0 -3.4500 -3.7800 0.0000 C 0 0 0 0 0 0 -3.5400 -2.7800 0.0000 C 0 0 0 0 0 0 -3.1400 -2.0600 0.0000 C 0 0 0 0 0 0 -4.5300 -2.6000 0.0000 C 0 0 0 0 0 0 -3.7900 -2.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 12 19 1 0 12 21 1 0 13 14 1 0 14 15 1 0 14 20 1 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 18 20 1 0 M END > (3224) R715247 > (3224) C18H23NO2 > (3224) 285.386169433594 > (3224) > (3224) 41 > (3224) H > (3224) 4 > (3224) MyriaScreenII > (3224) http://myriascreen.com/ > (3224) N(C(COc1ccccc1)=O)C12CC3CC(CC(C1)C3)C2 > (3224) N-adamantanyl-2-phenoxyacetamide > (3224) 3 > (3224) 4 > (3224) 2 > (3224) -4.8034610748291 > (3224) 5.07438850402832 > (3224) 2 > (3224) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 O 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 O 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 N 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (3225) R715344 > (3225) C13H12N2O2 > (3225) 228.250564575195 > (3225) > (3225) 41 > (3225) A > (3225) 5 > (3225) MyriaScreenII > (3225) http://myriascreen.com/ > (3225) N(C(COc1ccccc1)=O)c1ncccc1 > (3225) 2-phenoxy-N-(2-pyridyl)acetamide > (3225) 4 > (3225) 4 > (3225) 2 > (3225) -3.39971256256104 > (3225) 1.38845014572144 > (3225) 2 > (3225) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 1.7300 1.0000 0.0000 O 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 0.8700 3.5000 0.0000 C 0 0 0 0 0 0 1.7300 4.0000 0.0000 C 0 0 0 0 0 0 2.6000 3.5000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 5.0000 0.0000 F 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 O 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -5.2000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 17 18 2 0 17 24 1 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 22 23 1 0 M END > (3226) R721298 > (3226) C19H17FO4 > (3226) 328.339996337891 > (3226) > (3226) 41 > (3226) B > (3226) 5 > (3226) MyriaScreenII > (3226) http://myriascreen.com/ > (3226) c12c(oc(c(c1=O)Oc1ccc(cc1)F)C)c(c(cc2)OCC)C > (3226) 7-ethoxy-3-(4-fluorophenoxy)-2,8-dimethylchromen-4-one > (3226) 4 > (3226) 4 > (3226) 3 > (3226) -4.63938808441162 > (3226) 4.00028610229492 > (3226) 4 > (3226) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 2.5400 0.7300 0.0000 N 0 0 0 0 0 0 1.6900 0.2400 0.0000 C 0 0 0 0 0 0 1.6900 -0.7300 0.0000 C 0 0 0 0 0 0 3.3800 -0.7300 0.0000 C 0 0 0 0 0 0 3.3800 0.2400 0.0000 N 0 0 0 0 0 0 0.8400 -1.2200 0.0000 C 0 0 0 0 0 0 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 -0.8500 -1.2200 0.0000 C 0 0 0 0 0 0 -0.8500 -2.2000 0.0000 C 0 0 0 0 0 0 0.0000 -2.6900 0.0000 O 0 0 0 0 0 0 0.8400 -2.2000 0.0000 C 0 0 0 0 0 0 1.6900 -2.6900 0.0000 C 0 0 0 0 0 0 2.5400 -2.2000 0.0000 F 0 0 0 0 0 0 1.6900 -3.6600 0.0000 F 0 0 0 0 0 0 1.6900 -1.7100 0.0000 F 0 0 0 0 0 0 -1.6900 -2.6900 0.0000 C 0 0 0 0 0 0 -2.5400 -2.2000 0.0000 C 0 0 0 0 0 0 -2.5400 -1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 -0.7300 0.0000 C 0 0 0 0 0 0 -3.3800 -2.6900 0.0000 O 0 0 0 0 0 0 0.0000 0.2400 0.0000 O 0 0 0 0 0 0 2.5400 1.7100 0.0000 C 0 0 0 0 0 0 1.6900 2.2000 0.0000 C 0 0 0 0 0 0 1.6900 3.1700 0.0000 C 0 0 0 0 0 0 2.5400 3.6600 0.0000 C 0 0 0 0 0 0 3.3800 3.1700 0.0000 C 0 0 0 0 0 0 3.3800 2.2000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 22 1 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 6 11 2 0 7 8 1 0 7 21 2 0 8 9 2 0 8 19 1 0 9 10 1 0 9 16 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (3227) R721387 > (3227) C19H11F3N2O3 > (3227) 372.30322265625 > (3227) > (3227) 41 > (3227) C > (3227) 5 > (3227) MyriaScreenII > (3227) http://myriascreen.com/ > (3227) n1(cc(cn1)c1c(c2c(oc1C(F)(F)F)cc(cc2)O)=O)c1ccccc1 > (3227) 7-hydroxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one > (3227) 5 > (3227) 4 > (3227) 2 > (3227) -4.24532508850098 > (3227) 2.93848657608032 > (3227) 3 > (3227) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.3500 0.9700 0.0000 C 0 0 0 0 0 0 -3.3500 0.0000 0.0000 C 0 0 0 0 0 0 -2.5100 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 0.0000 0.0000 N 0 0 0 0 0 0 -1.6700 0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 1.4500 0.0000 O 0 0 0 0 0 0 -0.8400 -0.4800 0.0000 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 1.6700 0.0000 0.0000 S 0 0 0 0 0 0 2.5100 -0.4800 0.0000 C 0 0 0 0 0 0 3.3500 0.0000 0.0000 O 0 0 0 0 0 0 4.1800 -0.4800 0.0000 C 0 0 0 0 0 0 5.0200 0.0000 0.0000 C 0 0 0 0 0 0 2.5100 -1.4500 0.0000 S 0 0 0 0 0 0 -2.5100 -1.4500 0.0000 O 0 0 0 0 0 0 -4.1800 -0.4800 0.0000 C 0 0 0 0 0 0 -5.0200 0.0000 0.0000 C 0 0 0 0 0 0 -5.0200 0.9700 0.0000 C 0 0 0 0 0 0 -4.1800 1.4500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 16 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (3228) R723932 > (3228) C13H13NO4S2 > (3228) 311.382568359375 > (3228) > (3228) 41 > (3228) D > (3228) 5 > (3228) MyriaScreenII > (3228) http://myriascreen.com/ > (3228) c12c(C(N(C2=O)OCCSC(OCC)=S)=O)cccc1 > (3228) 2-[2-(ethoxythioxomethylthio)ethoxy]benzo[c]azoline-1,3-dione > (3228) 5 > (3228) 4 > (3228) 6 > (3228) -4.14538621902466 > (3228) 2.79541730880737 > (3228) 4 > (3228) 0 $$$$ 12131116032D http://www.chemnavigator.com 33 38 0 0 0 0 0 0 0 0999 V2000 -3.4000 -0.0500 0.0000 N 0 0 0 0 0 0 -3.4000 -1.0300 0.0000 C 0 0 0 0 0 0 -2.5500 -1.5200 0.0000 N 0 0 0 0 0 0 -1.7000 -1.0300 0.0000 C 0 0 0 0 0 0 -1.7000 -0.0500 0.0000 N 0 0 0 0 0 0 -0.8500 0.4400 0.0000 C 0 0 0 0 0 0 0.0000 -0.0500 0.0000 C 0 0 0 0 0 0 0.0000 -1.0300 0.0000 C 0 0 0 0 0 0 -0.8500 -1.5200 0.0000 N 0 0 0 0 0 0 0.8500 -1.5200 0.0000 C 0 0 0 0 0 0 1.7000 -1.0300 0.0000 C 0 0 0 0 0 0 1.7000 -0.0500 0.0000 O 0 0 0 0 0 0 0.8500 0.4400 0.0000 C 0 0 0 0 0 0 1.3400 1.2900 0.0000 C 0 0 0 0 0 0 2.3200 1.2900 0.0000 C 0 0 0 0 0 0 2.8100 2.1400 0.0000 C 0 0 0 0 0 0 2.3200 2.9900 0.0000 C 0 0 0 0 0 0 1.3400 2.9900 0.0000 C 0 0 0 0 0 0 0.8500 2.1400 0.0000 C 0 0 0 0 0 0 2.8100 0.4400 0.0000 O 0 0 0 0 0 0 3.7900 0.4400 0.0000 C 0 0 0 0 0 0 2.5500 -1.5200 0.0000 C 0 0 0 0 0 0 2.5500 -2.5000 0.0000 C 0 0 0 0 0 0 1.7000 -2.9900 0.0000 C 0 0 0 0 0 0 0.8500 -2.5000 0.0000 C 0 0 0 0 0 0 -1.3400 1.2900 0.0000 C 0 0 0 0 0 0 -0.8500 2.1400 0.0000 C 0 0 0 0 0 0 -1.3400 2.9900 0.0000 C 0 0 0 0 0 0 -2.3200 2.9900 0.0000 C 0 0 0 0 0 0 -2.8100 2.1400 0.0000 C 0 0 0 0 0 0 -2.3200 1.2900 0.0000 C 0 0 0 0 0 0 -3.3000 1.2900 0.0000 O 0 0 0 0 0 0 -3.7900 2.1400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 26 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 25 1 0 11 12 1 0 11 22 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 20 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 26 27 2 0 26 31 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 M END > (3229) R723967 > (3229) C26H22N4O3 > (3229) 438.48583984375 > (3229) > (3229) 41 > (3229) E > (3229) 5 > (3229) MyriaScreenII > (3229) http://myriascreen.com/ > (3229) n1cnc2n1C(C1=C(N2)c2c(OC1c1c(cccc1)OC)cccc2)c1ccccc1OC > (3229) 2-methoxy-1-[6-(2-methoxyphenyl)(7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triaz olo[1,5-a]pyrimidin-7-yl)]benzene > (3229) 7 > (3229) 4 > (3229) 4 > (3229) -5.72690963745117 > (3229) 5.75903654098511 > (3229) 3 > (3229) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.2700 0.0000 0.0000 S 0 0 0 0 0 0 -2.1100 0.4900 0.0000 C 0 0 0 0 0 0 -2.1100 1.4600 0.0000 C 0 0 0 0 0 0 -0.4200 1.4600 0.0000 N 0 0 0 0 0 0 -0.4300 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 N 0 0 0 0 0 0 0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 -0.4300 -1.4600 0.0000 C 0 0 0 0 0 0 -0.4300 -2.4300 0.0000 C 0 0 0 0 0 0 0.4200 -2.9200 0.0000 C 0 0 0 0 0 0 1.2600 -2.4300 0.0000 C 0 0 0 0 0 0 1.2600 -1.4600 0.0000 C 0 0 0 0 0 0 0.4200 1.9500 0.0000 S 0 0 0 0 0 0 0.4200 2.9200 0.0000 O 0 0 0 0 0 0 0.4200 0.9700 0.0000 O 0 0 0 0 0 0 1.2600 1.4600 0.0000 C 0 0 0 0 0 0 1.2600 0.4900 0.0000 C 0 0 0 0 0 0 2.1100 0.0000 0.0000 C 0 0 0 0 0 0 2.9500 0.4900 0.0000 C 0 0 0 0 0 0 2.9500 1.4600 0.0000 C 0 0 0 0 0 0 2.1100 1.9500 0.0000 C 0 0 0 0 0 0 3.7900 0.0000 0.0000 Br 0 0 0 0 0 0 -2.9500 1.9500 0.0000 O 0 0 0 0 0 0 -2.9500 0.0000 0.0000 C 0 0 0 0 0 0 -3.7900 0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 23 2 0 4 5 1 0 4 13 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 24 25 1 0 M END > (3230) R726532 > (3230) C17H15BrN2O3S2 > (3230) 439.353790283203 > (3230) > (3230) 41 > (3230) F > (3230) 5 > (3230) MyriaScreenII > (3230) http://myriascreen.com/ > (3230) S\1C(C(N(C1=N/c1ccccc1)S(=O)(=O)c1ccc(cc1)Br)=O)CC > (3230) 3-[(4-bromophenyl)sulfonyl]-5-ethyl-2-(phenylazamethylene)-1,3-thiazolidin-4-o ne > (3230) 5 > (3230) 4 > (3230) 1 > (3230) -4.63441467285156 > (3230) 2.87314224243164 > (3230) 3 > (3230) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.6000 -0.2500 0.0000 N 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 N 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 O 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 N 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 O 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 8 2 0 6 7 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (3231) R727067 > (3231) C10H8N4O3 > (3231) 232.198684692383 > (3231) > (3231) 41 > (3231) G > (3231) 5 > (3231) MyriaScreenII > (3231) http://myriascreen.com/ > (3231) N1C(NC(/C(C1=O)=C/Nc1ncccc1)=O)=O > (3231) 5-[(2-pyridylamino)methylene]-1,3-dihydropyrimidine-2,4,6-trione > (3231) 7 > (3231) 4 > (3231) 0 > (3231) -2.12247490882874 > (3231) -2.20179390907288 > (3231) 3 > (3231) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 1.6600 -0.9600 0.0000 S 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 2.4900 0.4800 0.0000 N 0 0 0 0 0 0 2.4800 -0.4800 0.0000 C 0 0 0 0 0 0 3.3100 -0.9600 0.0000 O 0 0 0 0 0 0 0.0000 0.9600 0.0000 O 0 0 0 0 0 0 0.0000 -0.9600 0.0000 N 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -1.6500 0.9600 0.0000 C 0 0 0 0 0 0 -2.4800 0.4800 0.0000 C 0 0 0 0 0 0 -2.4800 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6500 -0.9600 0.0000 C 0 0 0 0 0 0 -3.3100 0.9600 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 8 1 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 M END > (3232) R728578 > (3232) C9H7BrN2O2S > (3232) 287.136871337891 > (3232) > (3232) 41 > (3232) H > (3232) 5 > (3232) MyriaScreenII > (3232) http://myriascreen.com/ > (3232) S1C(C(NC1=O)=O)Nc1ccc(cc1)Br > (3232) 5-[(4-bromophenyl)amino]-1,3-thiazolidine-2,4-dione > (3232) 4 > (3232) 4 > (3232) 1 > (3232) -2.82970356941223 > (3232) 8.07440057396889E-02 > (3232) 2 > (3232) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -3.9000 0.0000 0.0000 N 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 N 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.5000 0.0000 O 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 4.7600 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 2.1700 -1.5000 0.0000 O 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 O 0 0 0 0 0 0 -4.7600 -1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 4 19 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 2 0 16 18 1 0 M END > (3233) R732486 > (3233) C13H20N2O5 > (3233) 284.312286376953 > (3233) > (3233) 41 > (3233) A > (3233) 6 > (3233) MyriaScreenII > (3233) http://myriascreen.com/ > (3233) n1c(nc(c(c1O)CCCC(CCCC)C(=O)O)O)O > (3233) 2-[3-(2,4,6-trihydroxypyrimidin-5-yl)propyl]hexanoic acid > (3233) 7 > (3233) 4 > (3233) 11 > (3233) -3.19373035430908 > (3233) 1.49011933803558 > (3233) 5 > (3233) 4 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 N 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 2.7500 0.0000 N 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 2.1600 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 N 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 -1.7500 0.0000 S 0 0 0 0 0 0 3.9000 -2.7500 0.0000 C 0 0 0 0 0 0 4.7600 -1.2500 0.0000 O 0 0 0 0 0 0 3.0300 -2.2500 0.0000 O 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 1.7500 0.0000 O 0 0 0 0 0 0 -4.7600 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 O 0 0 0 0 0 0 -4.7600 0.2500 0.0000 C 0 0 0 0 0 0 -0.0200 -2.1800 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 14 16 2 0 14 17 2 0 18 19 2 0 19 20 1 0 19 24 1 0 20 21 2 0 20 22 1 0 22 23 1 0 24 25 1 0 M END > (3234) R732540 > (3234) C15H22ClN5O4S > (3234) 403.889678955078 > (3234) > (3234) 41 > (3234) B > (3234) 6 > (3234) MyriaScreenII > (3234) http://myriascreen.com/ > (3234) c12c(nc(nc1N)N1CCN(CC1)S(C)(=O)=O)cc(c(c2)OC)OC.Cl > (3234) 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-(methylsulfonyl)piperazine, chlorid e > (3234) 9 > (3234) 4 > (3234) 2 > (3234) -3.86342525482178 > (3234) 0.488688170909882 > (3234) 4 > (3234) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.5000 0.0000 N 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 N 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 2.0000 0.0000 O 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 O 0 0 0 0 0 0 3.0300 -2.0000 0.0000 O 0 0 0 0 0 0 -1.3000 1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 22 2 0 3 4 1 0 4 5 1 0 4 21 2 0 5 6 1 0 5 8 1 0 5 18 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 2 0 15 17 1 0 18 19 1 0 19 20 2 0 M END > (3235) R733121 > (3235) C15H15N3O4 > (3235) 301.301910400391 > (3235) > (3235) 41 > (3235) C > (3235) 6 > (3235) MyriaScreenII > (3235) http://myriascreen.com/ > (3235) N1C(NC(C(C1=O)(Cc1ccc(cc1)C(=O)O)CC=C)=O)=N > (3235) 4-[(2-imino-4,6-dioxo-5-prop-2-enyl-1,3,5-trihydropyrimidin-5-yl)methyl]benzoi c acid > (3235) 7 > (3235) 4 > (3235) 4 > (3235) -3.39584589004517 > (3235) 1.55683982372284 > (3235) 4 > (3235) 4 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.0000 0.0000 N 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 O 0 0 0 0 0 0 3.0300 1.5000 0.0000 O 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 8 1 0 5 15 1 0 6 7 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 M END > (3236) R733253 > (3236) C10H15N3O4 > (3236) 241.246917724609 > (3236) > (3236) 41 > (3236) D > (3236) 6 > (3236) MyriaScreenII > (3236) http://myriascreen.com/ > (3236) N1C(NC(C(C1=O)(CCCCC(O)=O)C)=O)=N > (3236) 5-(2-imino-5-methyl-4,6-dioxo-1,3,5-trihydropyrimidin-5-yl)pentanoic acid > (3236) 7 > (3236) 4 > (3236) 6 > (3236) -2.50595116615295 > (3236) -0.39803284406662 > (3236) 4 > (3236) 4 $$$$ 12131116032D http://www.chemnavigator.com 22 22 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 O 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 2.5000 0.0000 C 0 0 0 0 0 0 -3.4600 3.0000 0.0000 C 0 0 0 0 0 0 -4.3300 2.5000 0.0000 C 0 0 0 0 0 0 -4.3300 1.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 O 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 4.3300 -1.5000 0.0000 N 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 2.3800 0.2700 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 20 1 0 3 4 2 0 3 16 1 0 4 5 1 0 5 6 2 0 5 15 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (3237) R733520 > (3237) C18H24ClNO2 > (3237) 321.846801757813 > (3237) > (3237) 41 > (3237) E > (3237) 6 > (3237) MyriaScreenII > (3237) http://myriascreen.com/ > (3237) c1(c(c(cc(c1OCc1ccccc1)C)OCCN)C)C.Cl > (3237) 2-[2,3,5-trimethyl-4-(phenylmethoxy)phenoxy]ethylamine, chloride > (3237) 3 > (3237) 4 > (3237) 5 > (3237) -5.05022430419922 > (3237) 5.47275257110596 > (3237) 2 > (3237) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.6300 0.0000 C 0 0 0 0 0 0 -0.8700 -0.3700 0.0000 C 0 0 0 0 0 0 0.0000 -0.8700 0.0000 N 0 0 0 0 0 0 0.8700 -0.3700 0.0000 C 0 0 0 0 0 0 0.8700 0.6300 0.0000 N 0 0 0 0 0 0 0.0000 1.1300 0.0000 C 0 0 0 0 0 0 0.0000 2.1300 0.0000 N 0 0 0 0 0 0 1.7300 -0.8700 0.0000 N 0 0 0 0 0 0 1.7300 -1.8700 0.0000 C 0 0 0 0 0 0 2.6000 -2.3700 0.0000 C 0 0 0 0 0 0 2.6000 -3.3700 0.0000 O 0 0 0 0 0 0 -1.7300 -0.8700 0.0000 C 0 0 0 0 0 0 -2.6000 -0.3700 0.0000 C 0 0 0 0 0 0 -2.6000 0.6300 0.0000 C 0 0 0 0 0 0 -1.7300 1.1300 0.0000 C 0 0 0 0 0 0 -3.4600 1.1300 0.0000 O 0 0 0 0 0 0 -4.3300 0.6300 0.0000 C 0 0 0 0 0 0 -3.4600 -0.8700 0.0000 O 0 0 0 0 0 0 -4.3300 -0.3700 0.0000 C 0 0 0 0 0 0 1.4500 2.1200 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 2 0 13 14 1 0 13 18 1 0 14 15 2 0 14 16 1 0 16 17 1 0 18 19 1 0 M END > (3238) R733679 > (3238) C12H17ClN4O3 > (3238) 300.744842529297 > (3238) > (3238) 41 > (3238) F > (3238) 6 > (3238) MyriaScreenII > (3238) http://myriascreen.com/ > (3238) c12c(nc(nc1N)NCCO)cc(c(c2)OC)OC.Cl > (3238) 2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethan-1-ol, chloride > (3238) 7 > (3238) 4 > (3238) 5 > (3238) -3.44963335990906 > (3238) 1.29423749446869 > (3238) 3 > (3238) 4 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 S 0 0 0 0 0 0 0.4300 1.5000 0.0000 O 0 0 0 0 0 0 0.4300 -0.5000 0.0000 O 0 0 0 0 0 0 1.3000 0.0000 0.0000 N 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (3239) R733725 > (3239) C10H13ClN2O2S > (3239) 260.744201660156 > (3239) > (3239) 41 > (3239) G > (3239) 6 > (3239) MyriaScreenII > (3239) http://myriascreen.com/ > (3239) c1(ccc(cc1)S(=O)(=O)N1CCNCC1)Cl > (3239) 1-chloro-4-(piperazinylsulfonyl)benzene > (3239) 4 > (3239) 4 > (3239) 0 > (3239) -3.32701897621155 > (3239) 0.972081124782562 > (3239) 2 > (3239) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.7800 -0.7300 0.0000 N 0 0 0 0 0 0 -3.7800 -1.7000 0.0000 C 0 0 0 0 0 0 -2.9400 -2.1800 0.0000 N 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 -2.1000 -0.7300 0.0000 C 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 0.7300 0.0000 S 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 0.7300 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 0.7300 0.0000 N 0 0 0 0 0 0 2.9400 1.2100 0.0000 C 0 0 0 0 0 0 3.7800 0.7300 0.0000 C 0 0 0 0 0 0 3.7800 -0.2400 0.0000 O 0 0 0 0 0 0 2.9400 -0.7300 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 2.1800 0.0000 O 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 -0.4200 -1.7000 0.0000 C 0 0 0 0 0 0 -1.2600 -2.1800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 22 1 0 5 6 1 0 5 20 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 19 2 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 20 21 2 0 21 22 1 0 M END > (3240) R733970 > (3240) C14H19N5O2S > (3240) 321.403350830078 > (3240) > (3240) 41 > (3240) H > (3240) 6 > (3240) MyriaScreenII > (3240) http://myriascreen.com/ > (3240) n1cnc2c(c1SCCCCC(N1CCOCC1)=O)nc[nH]2 > (3240) 1-morpholin-4-yl-5-purin-6-ylthiopentan-1-one > (3240) 7 > (3240) 4 > (3240) 6 > (3240) -3.34553503990173 > (3240) -0.333557277917862 > (3240) 2 > (3240) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 0.1400 -0.7900 0.0000 C 0 0 0 0 0 0 -0.4500 0.0200 0.0000 N 0 0 0 0 0 0 -1.4100 -0.2900 0.0000 C 0 0 0 0 0 0 -1.4000 -1.2900 0.0000 C 0 0 0 0 0 0 -0.4500 -1.6000 0.0000 N 0 0 0 0 0 0 -2.2700 -1.8000 0.0000 C 0 0 0 0 0 0 -3.1400 -1.3000 0.0000 C 0 0 0 0 0 0 -3.1300 -0.3000 0.0000 C 0 0 0 0 0 0 -2.2700 0.2000 0.0000 C 0 0 0 0 0 0 1.1400 -0.7900 0.0000 C 0 0 0 0 0 0 1.6400 -1.6600 0.0000 O 0 0 0 0 0 0 1.6400 0.0800 0.0000 C 0 0 0 0 0 0 2.6400 0.0700 0.0000 C 0 0 0 0 0 0 3.1400 0.9300 0.0000 C 0 0 0 0 0 0 2.6300 1.8000 0.0000 C 0 0 0 0 0 0 1.6300 1.8000 0.0000 C 0 0 0 0 0 0 1.1400 0.9300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 9 2 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (3241) ST077947 > (3241) C14H10N2O > (3241) 222.246276855469 > (3241) > (3241) 41 > (3241) A > (3241) 7 > (3241) MyriaScreenII > (3241) http://myriascreen.com/ > (3241) c1(nc2ccccc2[nH]1)C(=O)c1ccccc1 > (3241) benzimidazol-2-yl phenyl ketone > (3241) 3 > (3241) 4 > (3241) 0 > (3241) -3.94874286651611 > (3241) 3.18544173240662 > (3241) 1 > (3241) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 3.3900 2.6500 0.0000 N 0 0 0 0 0 0 4.1800 2.0300 0.0000 N 0 0 0 0 0 0 5.0100 2.5800 0.0000 C 0 0 0 0 0 0 4.7400 3.5400 0.0000 C 0 0 0 0 0 0 3.7400 3.5900 0.0000 C 0 0 0 0 0 0 5.9500 2.2300 0.0000 C 0 0 0 0 0 0 2.4300 2.3800 0.0000 C 0 0 0 0 0 0 1.7100 3.0800 0.0000 C 0 0 0 0 0 0 0.7500 2.8100 0.0000 C 0 0 0 0 0 0 0.5100 1.8400 0.0000 C 0 0 0 0 0 0 -0.4600 1.5700 0.0000 N 0 0 0 0 0 0 -0.7000 0.6100 0.0000 C 0 0 0 0 0 0 0.0100 -0.0900 0.0000 O 0 0 0 0 0 0 -1.6700 0.3400 0.0000 C 0 0 0 0 0 0 -1.9800 -0.6100 0.0000 C 0 0 0 0 0 0 -2.9500 -0.8200 0.0000 C 0 0 0 0 0 0 -3.2600 -1.7700 0.0000 C 0 0 0 0 0 0 -2.6700 -2.5800 0.0000 C 0 0 0 0 0 0 -3.2600 -3.3900 0.0000 N 0 0 0 0 0 0 -4.2200 -3.0800 0.0000 C 0 0 0 0 0 0 -4.2200 -2.0800 0.0000 C 0 0 0 0 0 0 -5.0800 -1.5800 0.0000 C 0 0 0 0 0 0 -5.9500 -2.0800 0.0000 C 0 0 0 0 0 0 -5.9500 -3.0800 0.0000 C 0 0 0 0 0 0 -5.0800 -3.5900 0.0000 C 0 0 0 0 0 0 1.2200 1.1400 0.0000 C 0 0 0 0 0 0 2.1800 1.4100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 7 1 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 2 0 7 8 1 0 7 27 2 0 8 9 2 0 9 10 1 0 10 11 1 0 10 26 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 26 27 1 0 M END > (3242) ST077950 > (3242) C22H22N4O > (3242) 358.443054199219 > (3242) > (3242) 41 > (3242) B > (3242) 7 > (3242) MyriaScreenII > (3242) http://myriascreen.com/ > (3242) n1(nc(C)cc1)c1ccc(NC(=O)CCCc2c[nH]c3c2cccc3)cc1 > (3242) 4-indol-3-yl-N-[4-(3-methylpyrazolyl)phenyl]butanamide > (3242) 5 > (3242) 4 > (3242) 4 > (3242) -5.37772655487061 > (3242) 5.79242610931396 > (3242) 1 > (3242) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.3000 3.0600 0.0000 N 0 0 0 0 0 0 0.8900 3.8700 0.0000 C 0 0 0 0 0 0 0.3000 4.6800 0.0000 N 0 0 0 0 0 0 -0.6500 4.3700 0.0000 C 0 0 0 0 0 0 -0.6500 3.3700 0.0000 C 0 0 0 0 0 0 -1.5200 2.8700 0.0000 C 0 0 0 0 0 0 -2.3900 3.3700 0.0000 C 0 0 0 0 0 0 -2.3800 4.3700 0.0000 C 0 0 0 0 0 0 -1.5200 4.8700 0.0000 C 0 0 0 0 0 0 1.8900 3.8800 0.0000 C 0 0 0 0 0 0 2.3900 3.0100 0.0000 O 0 0 0 0 0 0 2.3900 4.7400 0.0000 C 0 0 0 0 0 0 0.6100 2.1100 0.0000 C 0 0 0 0 0 0 -0.0600 1.3700 0.0000 C 0 0 0 0 0 0 -1.0400 1.5800 0.0000 O 0 0 0 0 0 0 0.2400 0.4200 0.0000 N 0 0 0 0 0 0 -0.4300 -0.3200 0.0000 C 0 0 0 0 0 0 -0.1200 -1.2700 0.0000 C 0 0 0 0 0 0 -0.7900 -2.0100 0.0000 O 0 0 0 0 0 0 -0.4900 -2.9700 0.0000 C 0 0 0 0 0 0 -1.1600 -3.7100 0.0000 C 0 0 0 0 0 0 -0.8500 -4.6600 0.0000 C 0 0 0 0 0 0 0.1200 -4.8700 0.0000 C 0 0 0 0 0 0 0.7900 -4.1200 0.0000 C 0 0 0 0 0 0 0.4800 -3.1700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 2 0 10 12 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (3243) ST077958 > (3243) C19H19N3O3 > (3243) 337.378265380859 > (3243) > (3243) 41 > (3243) C > (3243) 7 > (3243) MyriaScreenII > (3243) http://myriascreen.com/ > (3243) n1(c(nc2c1cccc2)C(=O)C)CC(=O)NCCOc1ccccc1 > (3243) 2-(2-acetylbenzimidazolyl)-N-(2-phenoxyethyl)acetamide > (3243) 6 > (3243) 4 > (3243) 6 > (3243) -4.47959327697754 > (3243) 3.06959581375122 > (3243) 3 > (3243) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.6200 2.9700 0.0000 N 0 0 0 0 0 0 0.3400 3.2800 0.0000 C 0 0 0 0 0 0 1.0700 2.6100 0.0000 C 0 0 0 0 0 0 0.8600 1.6300 0.0000 C 0 0 0 0 0 0 1.5900 0.9600 0.0000 N 0 0 0 0 0 0 1.3900 -0.0200 0.0000 C 0 0 0 0 0 0 0.4400 -0.3200 0.0000 C 0 0 0 0 0 0 0.2300 -1.2900 0.0000 C 0 0 0 0 0 0 0.9800 -1.9600 0.0000 C 0 0 0 0 0 0 0.7700 -2.9500 0.0000 C 0 0 0 0 0 0 -0.1900 -3.2600 0.0000 C 0 0 0 0 0 0 -0.9300 -2.5900 0.0000 C 0 0 0 0 0 0 -1.8900 -2.9000 0.0000 C 0 0 0 0 0 0 -2.1000 -3.8800 0.0000 N 0 0 0 0 0 0 -1.3400 -4.5600 0.0000 C 0 0 0 0 0 0 -0.3900 -4.2400 0.0000 C 0 0 0 0 0 0 1.9300 -1.6600 0.0000 C 0 0 0 0 0 0 2.1300 -0.6800 0.0000 C 0 0 0 0 0 0 -0.0900 1.3200 0.0000 O 0 0 0 0 0 0 2.0200 2.9100 0.0000 C 0 0 0 0 0 0 2.2300 3.8900 0.0000 C 0 0 0 0 0 0 1.4800 4.5600 0.0000 C 0 0 0 0 0 0 0.5300 4.2500 0.0000 C 0 0 0 0 0 0 -1.4200 3.5600 0.0000 C 0 0 0 0 0 0 -1.4200 4.5500 0.0000 O 0 0 0 0 0 0 -2.2300 2.9700 0.0000 C 0 0 0 0 0 0 -1.9300 2.0200 0.0000 C 0 0 0 0 0 0 -0.9300 2.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 24 1 0 1 28 1 0 2 3 2 0 2 23 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 1 0 6 7 2 0 6 18 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 17 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 2 0 20 21 2 0 21 22 1 0 22 23 2 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 M END > (3244) ST077970 > (3244) C23H21N3O2 > (3244) 371.438751220703 > (3244) > (3244) 41 > (3244) D > (3244) 7 > (3244) MyriaScreenII > (3244) http://myriascreen.com/ > (3244) N1(c2c(C(Nc3ccc(Cc4ccncc4)cc3)=O)cccc2)C(=O)CCC1 > (3244) [2-(2-oxopyrrolidinyl)phenyl]-N-[4-(4-pyridylmethyl)phenyl]carboxamide > (3244) 5 > (3244) 4 > (3244) 1 > (3244) -4.7845721244812 > (3244) 3.45097374916077 > (3244) 2 > (3244) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.6200 1.5100 0.0000 N 0 0 0 0 0 0 0.3400 1.8200 0.0000 C 0 0 0 0 0 0 1.0700 1.1500 0.0000 C 0 0 0 0 0 0 0.8600 0.1700 0.0000 C 0 0 0 0 0 0 1.6000 -0.5000 0.0000 N 0 0 0 0 0 0 1.3900 -1.4800 0.0000 C 0 0 0 0 0 0 0.4400 -1.7800 0.0000 N 0 0 0 0 0 0 0.4300 -2.7800 0.0000 C 0 0 0 0 0 0 1.3800 -3.1000 0.0000 C 0 0 0 0 0 0 1.9700 -2.3000 0.0000 S 0 0 0 0 0 0 -0.0900 -0.1300 0.0000 O 0 0 0 0 0 0 2.0200 1.4500 0.0000 C 0 0 0 0 0 0 2.2300 2.4400 0.0000 C 0 0 0 0 0 0 1.4900 3.1000 0.0000 C 0 0 0 0 0 0 0.5400 2.7900 0.0000 C 0 0 0 0 0 0 -1.4200 2.1000 0.0000 C 0 0 0 0 0 0 -1.4300 3.1000 0.0000 O 0 0 0 0 0 0 -2.2300 1.5100 0.0000 C 0 0 0 0 0 0 -1.9300 0.5600 0.0000 C 0 0 0 0 0 0 -0.9300 0.5600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 20 1 0 2 3 2 0 2 15 1 0 3 4 1 0 3 12 1 0 4 5 1 0 4 11 2 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 M END > (3245) ST077971 > (3245) C14H13N3O2S > (3245) 287.342254638672 > (3245) > (3245) 41 > (3245) E > (3245) 7 > (3245) MyriaScreenII > (3245) http://myriascreen.com/ > (3245) N1(c2c(C(Nc3nccs3)=O)cccc2)C(=O)CCC1 > (3245) [2-(2-oxopyrrolidinyl)phenyl]-N-(1,3-thiazol-2-yl)carboxamide > (3245) 5 > (3245) 4 > (3245) 1 > (3245) -3.62502264976501 > (3245) 1.31354308128357 > (3245) 2 > (3245) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.5700 -0.3800 0.0000 C 0 0 0 0 0 0 -1.0800 -1.2500 0.0000 C 0 0 0 0 0 0 -0.0600 -1.2500 0.0000 N 0 0 0 0 0 0 0.4500 -0.3800 0.0000 N 0 0 0 0 0 0 1.4300 -0.3800 0.0000 C 0 0 0 0 0 0 1.9500 0.4700 0.0000 C 0 0 0 0 0 0 2.9500 0.4700 0.0000 C 0 0 0 0 0 0 3.4500 1.3300 0.0000 C 0 0 0 0 0 0 2.9500 2.1900 0.0000 C 0 0 0 0 0 0 1.9500 2.1900 0.0000 C 0 0 0 0 0 0 1.4300 1.3300 0.0000 C 0 0 0 0 0 0 3.4300 3.0500 0.0000 Cl 0 0 0 0 0 0 1.9500 -1.2500 0.0000 O 0 0 0 0 0 0 -1.5700 -2.1100 0.0000 C 0 0 0 0 0 0 -2.6000 -2.1100 0.0000 C 0 0 0 0 0 0 -3.0600 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.3800 0.0000 C 0 0 0 0 0 0 -3.0900 0.5100 0.0000 O 0 0 0 0 0 0 -3.4500 -2.6100 0.0000 C 0 0 0 0 0 0 -2.2400 -3.0500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 13 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 14 15 1 0 15 16 1 0 15 19 1 0 15 20 1 0 16 17 1 0 17 18 2 0 M END > (3246) ST077992 > (3246) C15H17ClN2O2 > (3246) 292.764953613281 > (3246) > (3246) 41 > (3246) F > (3246) 7 > (3246) MyriaScreenII > (3246) http://myriascreen.com/ > (3246) C1=C(NNC(c2ccc(cc2)Cl)=O)CC(CC1=O)(C)C > (3246) N-[(5,5-dimethyl-3-oxocyclohex-1-enyl)amino](4-chlorophenyl)carboxamide > (3246) 4 > (3246) 4 > (3246) 1 > (3246) -3.98843765258789 > (3246) 3.02788209915161 > (3246) 2 > (3246) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.1100 -1.8100 0.0000 C 0 0 0 0 0 0 -0.4200 -0.8500 0.0000 N 0 0 0 0 0 0 -1.4200 -0.8500 0.0000 C 0 0 0 0 0 0 -1.7400 -1.8100 0.0000 C 0 0 0 0 0 0 -0.9200 -2.3900 0.0000 S 0 0 0 0 0 0 -2.6800 -2.1100 0.0000 C 0 0 0 0 0 0 -3.4300 -1.4500 0.0000 C 0 0 0 0 0 0 -4.3800 -1.7500 0.0000 C 0 0 0 0 0 0 -2.0100 -0.0400 0.0000 C 0 0 0 0 0 0 -3.0000 -0.1400 0.0000 C 0 0 0 0 0 0 -3.5900 0.6600 0.0000 C 0 0 0 0 0 0 -3.1800 1.5900 0.0000 C 0 0 0 0 0 0 -2.1900 1.6800 0.0000 C 0 0 0 0 0 0 -1.6000 0.8700 0.0000 C 0 0 0 0 0 0 -3.7700 2.3900 0.0000 O 0 0 0 0 0 0 -4.7700 2.2800 0.0000 C 0 0 0 0 0 0 0.8400 -2.1100 0.0000 N 0 0 0 0 0 0 1.5900 -1.4500 0.0000 C 0 0 0 0 0 0 2.5400 -1.7600 0.0000 C 0 0 0 0 0 0 3.2800 -1.0900 0.0000 C 0 0 0 0 0 0 3.0700 -0.1100 0.0000 C 0 0 0 0 0 0 2.1100 0.1900 0.0000 C 0 0 0 0 0 0 1.3700 -0.4700 0.0000 C 0 0 0 0 0 0 3.8100 0.5500 0.0000 O 0 0 0 0 0 0 4.7700 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 1 0 M END > (3247) ST078000 > (3247) C20H22N2O2S > (3247) 354.472961425781 > (3247) > (3247) 41 > (3247) G > (3247) 7 > (3247) MyriaScreenII > (3247) http://myriascreen.com/ > (3247) c1(nc(c2ccc(cc2)OC)c(s1)CCC)Nc1ccc(cc1)OC > (3247) (4-methoxyphenyl)[4-(4-methoxyphenyl)-5-propyl(1,3-thiazol-2-yl)]amine > (3247) 4 > (3247) 4 > (3247) 2 > (3247) -5.22095012664795 > (3247) 5.35750913619995 > (3247) 2 > (3247) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.0100 0.5000 0.0000 N 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.4900 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5200 0.0000 C 0 0 0 0 0 0 -0.8600 -1.0100 0.0000 N 0 0 0 0 0 0 0.0100 -0.5100 0.0000 C 0 0 0 0 0 0 0.8800 -1.0000 0.0000 C 0 0 0 0 0 0 1.7400 -0.5000 0.0000 O 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8800 -2.0000 0.0000 O 0 0 0 0 0 0 1.7400 -2.5000 0.0000 C 0 0 0 0 0 0 -2.5900 -1.0100 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5100 0.0000 C 0 0 0 0 0 0 -3.4600 0.4900 0.0000 C 0 0 0 0 0 0 -2.6000 0.9900 0.0000 C 0 0 0 0 0 0 -0.8800 2.0000 0.0000 O 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.5900 1.0000 0.0000 C 0 0 0 0 0 0 2.5900 2.0000 0.0000 C 0 0 0 0 0 0 1.7200 2.5000 0.0000 C 0 0 0 0 0 0 0.8600 1.9900 0.0000 C 0 0 0 0 0 0 3.4500 2.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.5100 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 3 15 2 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 12 13 1 0 13 14 2 0 14 15 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (3248) ST078021 > (3248) C18H19ClN2O3 > (3248) 346.813232421875 > (3248) > (3248) 41 > (3248) H > (3248) 7 > (3248) MyriaScreenII > (3248) http://myriascreen.com/ > (3248) N1(C(c2ccccc2NC1C(OC)OC)=O)c1cc(Cl)c(cc1)C > (3248) 2-(dimethoxymethyl)-3-(3-chloro-4-methylphenyl)-1,2,3-trihydroquinazolin-4-one > (3248) 5 > (3248) 4 > (3248) 3 > (3248) -4.29818868637085 > (3248) 2.57179117202759 > (3248) 3 > (3248) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.0100 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 -0.0100 2.0000 0.0000 C 0 0 0 0 0 0 -0.8800 2.5000 0.0000 O 0 0 0 0 0 0 0.8500 2.5100 0.0000 O 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5100 0.0000 C 0 0 0 0 0 0 1.7300 -1.0100 0.0000 C 0 0 0 0 0 0 2.5900 -0.4900 0.0000 C 0 0 0 0 0 0 3.4500 -0.9900 0.0000 C 0 0 0 0 0 0 3.4600 -1.9900 0.0000 C 0 0 0 0 0 0 2.6000 -2.4900 0.0000 C 0 0 0 0 0 0 1.7300 -2.0100 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0100 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0100 0.0000 C 0 0 0 0 0 0 -3.4600 -2.0100 0.0000 C 0 0 0 0 0 0 -2.5900 -2.5100 0.0000 C 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 2 0 5 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (3249) ST078023 > (3249) C18H13NO2 > (3249) 275.306762695313 > (3249) > (3249) 41 > (3249) A > (3249) 8 > (3249) MyriaScreenII > (3249) http://myriascreen.com/ > (3249) n1c(cc(cc1c1ccccc1)C(=O)O)c1ccccc1 > (3249) 2,6-diphenylpyridine-4-carboxylic acid > (3249) 3 > (3249) 4 > (3249) 1 > (3249) -4.72792911529541 > (3249) 5.17841768264771 > (3249) 2 > (3249) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.7400 -0.8900 0.0000 C 0 0 0 0 0 0 0.2500 -1.7500 0.0000 N 0 0 0 0 0 0 -0.7600 -1.7500 0.0000 C 0 0 0 0 0 0 -1.2400 -2.6100 0.0000 N 0 0 0 0 0 0 -2.2600 -2.6100 0.0000 C 0 0 0 0 0 0 -2.7400 -1.7500 0.0000 C 0 0 0 0 0 0 -2.2600 -0.8900 0.0000 C 0 0 0 0 0 0 -1.2400 -0.8900 0.0000 C 0 0 0 0 0 0 -3.7500 -1.7500 0.0000 C 0 0 0 0 0 0 1.7500 -0.8900 0.0000 C 0 0 0 0 0 0 2.2600 -0.0300 0.0000 C 0 0 0 0 0 0 1.7700 0.8300 0.0000 C 0 0 0 0 0 0 2.2800 1.6800 0.0000 C 0 0 0 0 0 0 1.7700 2.6100 0.0000 C 0 0 0 0 0 0 0.8000 2.6100 0.0000 C 0 0 0 0 0 0 0.2800 1.7100 0.0000 C 0 0 0 0 0 0 0.7700 0.8300 0.0000 C 0 0 0 0 0 0 3.2500 -0.0300 0.0000 C 0 0 0 0 0 0 3.7500 -0.8900 0.0000 C 0 0 0 0 0 0 3.2500 -1.7500 0.0000 C 0 0 0 0 0 0 2.2600 -1.7500 0.0000 C 0 0 0 0 0 0 0.2500 -0.0300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 22 2 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 10 11 2 0 10 21 1 0 11 12 1 0 11 18 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (3250) ST078044 > (3250) C19H16N2O > (3250) 288.348907470703 > (3250) > (3250) 41 > (3250) B > (3250) 8 > (3250) MyriaScreenII > (3250) http://myriascreen.com/ > (3250) C(Nc1ncc(cc1)C)(c1c(c2ccccc2)cccc1)=O > (3250) N-(5-methyl(2-pyridyl))(2-phenylphenyl)carboxamide > (3250) 3 > (3250) 4 > (3250) 1 > (3250) -4.66215944290161 > (3250) 4.32554531097412 > (3250) 1 > (3250) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -1.7200 -2.7300 0.0000 C 0 0 0 0 0 0 -1.7200 -1.7400 0.0000 C 0 0 0 0 0 0 -0.8600 -1.2400 0.0000 N 0 0 0 0 0 0 -0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8600 -0.2500 0.0000 O 0 0 0 0 0 0 0.0000 1.2700 0.0000 N 0 0 0 0 0 0 0.8600 1.7700 0.0000 C 0 0 0 0 0 0 0.8600 2.7600 0.0000 C 0 0 0 0 0 0 1.7300 3.2600 0.0000 C 0 0 0 0 0 0 2.5900 2.7600 0.0000 C 0 0 0 0 0 0 2.5900 1.7700 0.0000 F 0 0 0 0 0 0 3.4700 3.2600 0.0000 C 0 0 0 0 0 0 3.4700 4.2500 0.0000 C 0 0 0 0 0 0 2.5900 4.7500 0.0000 C 0 0 0 0 0 0 1.7300 4.2500 0.0000 C 0 0 0 0 0 0 -2.5800 -1.2400 0.0000 O 0 0 0 0 0 0 -2.5800 -3.2300 0.0000 C 0 0 0 0 0 0 -3.4700 -2.7300 0.0000 F 0 0 0 0 0 0 -2.5800 -4.2500 0.0000 C 0 0 0 0 0 0 -1.7200 -4.7500 0.0000 C 0 0 0 0 0 0 -0.8600 -4.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -3.2300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 23 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (3251) ST078068 > (3251) C17H16F2N2O2 > (3251) 318.323120117188 > (3251) > (3251) 41 > (3251) C > (3251) 8 > (3251) MyriaScreenII > (3251) http://myriascreen.com/ > (3251) c1(C(NCC(=O)NCCc2c(F)cccc2)=O)c(F)cccc1 > (3251) 2-[(2-fluorophenyl)carbonylamino]-N-[2-(2-fluorophenyl)ethyl]acetamide > (3251) 4 > (3251) 4 > (3251) 6 > (3251) -4.20155000686646 > (3251) 3.18386673927307 > (3251) 2 > (3251) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.7400 -1.2800 0.0000 C 0 0 0 0 0 0 -1.2500 -2.1700 0.0000 O 0 0 0 0 0 0 -2.7500 -1.2800 0.0000 C 0 0 0 0 0 0 -3.2500 -0.4200 0.0000 C 0 0 0 0 0 0 -4.2500 -0.4200 0.0000 C 0 0 0 0 0 0 -4.7500 -1.2800 0.0000 C 0 0 0 0 0 0 -4.2500 -2.1700 0.0000 C 0 0 0 0 0 0 -3.2500 -2.1700 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4400 0.0000 N 0 0 0 0 0 0 -0.2500 -0.4400 0.0000 C 0 0 0 0 0 0 0.2500 0.4200 0.0000 C 0 0 0 0 0 0 1.2500 0.4200 0.0000 O 0 0 0 0 0 0 1.7500 1.2800 0.0000 C 0 0 0 0 0 0 1.2500 2.1700 0.0000 O 0 0 0 0 0 0 2.7500 1.2800 0.0000 C 0 0 0 0 0 0 3.2500 2.1400 0.0000 C 0 0 0 0 0 0 4.2500 2.1400 0.0000 C 0 0 0 0 0 0 4.7500 1.2800 0.0000 C 0 0 0 0 0 0 4.2500 0.4200 0.0000 C 0 0 0 0 0 0 3.2500 0.4200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (3252) ST078076 > (3252) C16H15NO3 > (3252) 269.300048828125 > (3252) > (3252) 41 > (3252) D > (3252) 8 > (3252) MyriaScreenII > (3252) http://myriascreen.com/ > (3252) C(=O)(c1ccccc1)NCCOC(=O)c1ccccc1 > (3252) 2-(phenylcarbonylamino)ethyl benzoate > (3252) 4 > (3252) 4 > (3252) 4 > (3252) -4.31499004364014 > (3252) 3.81476235389709 > (3252) 3 > (3252) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 -0.4100 0.4700 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5300 0.0000 C 0 0 0 0 0 0 0.4400 -1.0400 0.0000 C 0 0 0 0 0 0 1.3000 -0.5400 0.0000 O 0 0 0 0 0 0 0.4300 -2.0500 0.0000 O 0 0 0 0 0 0 -1.3000 -1.0200 0.0000 C 0 0 0 0 0 0 0.4500 0.9700 0.0000 C 0 0 0 0 0 0 0.2400 1.9500 0.0000 C 0 0 0 0 0 0 -0.7600 2.0500 0.0000 C 0 0 0 0 0 0 -1.1600 1.1500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 10 1 0 2 3 1 0 2 6 1 0 3 4 2 0 3 5 1 0 7 8 2 0 8 9 1 0 9 10 2 0 M END > (3253) ST078125 > (3253) C7H9NO2 > (3253) 139.154006958008 > (3253) > (3253) 41 > (3253) E > (3253) 8 > (3253) MyriaScreenII > (3253) http://myriascreen.com/ > (3253) n1(C(C(=O)O)C)cccc1 > (3253) 2-pyrrolylpropanoic acid > (3253) 3 > (3253) 4 > (3253) 2 > (3253) -2.87633490562439 > (3253) 1.52595627307892 > (3253) 2 > (3253) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.5100 0.0300 0.0000 C 0 0 0 0 0 0 -2.0300 -0.8300 0.0000 C 0 0 0 0 0 0 -1.0200 -0.8600 0.0000 N 0 0 0 0 0 0 -0.5000 0.0100 0.0000 C 0 0 0 0 0 0 -1.0000 0.8800 0.0000 N 0 0 0 0 0 0 -2.0100 0.9100 0.0000 C 0 0 0 0 0 0 -2.5000 1.7700 0.0000 O 0 0 0 0 0 0 -0.4800 1.7300 0.0000 C 0 0 0 0 0 0 -0.9600 2.6200 0.0000 C 0 0 0 0 0 0 -0.4500 3.4700 0.0000 O 0 0 0 0 0 0 -0.9500 4.3300 0.0000 C 0 0 0 0 0 0 0.5000 -0.0100 0.0000 S 0 0 0 0 0 0 1.0000 -0.8700 0.0000 C 0 0 0 0 0 0 2.0000 -0.8700 0.0000 C 0 0 0 0 0 0 2.5000 -1.7300 0.0000 C 0 0 0 0 0 0 3.4900 -1.7400 0.0000 C 0 0 0 0 0 0 4.0100 -2.6100 0.0000 C 0 0 0 0 0 0 3.4900 -3.4700 0.0000 C 0 0 0 0 0 0 2.5100 -3.4700 0.0000 C 0 0 0 0 0 0 2.0000 -2.5900 0.0000 C 0 0 0 0 0 0 4.0000 -4.3300 0.0000 F 0 0 0 0 0 0 2.5100 -0.0100 0.0000 O 0 0 0 0 0 0 -2.5400 -1.7100 0.0000 C 0 0 0 0 0 0 -3.5300 -1.6800 0.0000 C 0 0 0 0 0 0 -4.0100 -0.8100 0.0000 C 0 0 0 0 0 0 -3.5100 0.0500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 26 2 0 2 3 1 0 2 23 2 0 3 4 2 0 4 5 1 0 4 12 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 22 2 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 23 24 1 0 24 25 2 0 25 26 1 0 M END > (3254) ST078160 > (3254) C19H17FN2O3S > (3254) 372.420074462891 > (3254) > (3254) 41 > (3254) F > (3254) 8 > (3254) MyriaScreenII > (3254) http://myriascreen.com/ > (3254) c12c(nc(SCC(c3ccc(F)cc3)=O)n(c1=O)CCOC)cccc2 > (3254) 2-[2-(4-fluorophenyl)-2-oxoethylthio]-3-(2-methoxyethyl)-3-hydroquinazolin-4-o ne > (3254) 5 > (3254) 4 > (3254) 6 > (3254) -4.42065191268921 > (3254) 2.41417407989502 > (3254) 3 > (3254) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.4000 -0.1400 0.0000 C 0 0 0 0 0 0 -0.4000 0.8800 0.0000 C 0 0 0 0 0 0 0.5500 1.1700 0.0000 C 0 0 0 0 0 0 1.1200 0.3700 0.0000 C 0 0 0 0 0 0 0.5500 -0.4400 0.0000 N 0 0 0 0 0 0 2.1300 0.3500 0.0000 C 0 0 0 0 0 0 0.8600 2.1400 0.0000 C 0 0 0 0 0 0 -1.2600 1.3500 0.0000 C 0 0 0 0 0 0 -2.1300 0.8800 0.0000 C 0 0 0 0 0 0 -2.1300 -0.1400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.6300 0.0000 C 0 0 0 0 0 0 -1.2600 -1.6400 0.0000 C 0 0 0 0 0 0 -0.4000 -2.1400 0.0000 O 0 0 0 0 0 0 -2.1300 -2.1400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 6 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 M END > (3255) ST078201 > (3255) C11H11NO2 > (3255) 189.213882446289 > (3255) > (3255) 41 > (3255) G > (3255) 8 > (3255) MyriaScreenII > (3255) http://myriascreen.com/ > (3255) c12c(c(C)c([nH]2)C)cccc1C(O)=O > (3255) 2,3-dimethylindole-7-carboxylic acid > (3255) 3 > (3255) 4 > (3255) 2 > (3255) -3.65113592147827 > (3255) 3.19330453872681 > (3255) 2 > (3255) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.0400 0.1000 0.0000 C 0 0 0 0 0 0 -0.8500 -0.4900 0.0000 N 0 0 0 0 0 0 -1.6600 0.1000 0.0000 N 0 0 0 0 0 0 -1.3500 1.0500 0.0000 C 0 0 0 0 0 0 -0.3500 1.0500 0.0000 C 0 0 0 0 0 0 0.3100 1.7900 0.0000 C 0 0 0 0 0 0 0.0000 2.7400 0.0000 C 0 0 0 0 0 0 0.6700 3.4900 0.0000 F 0 0 0 0 0 0 -0.9800 2.9400 0.0000 F 0 0 0 0 0 0 1.0000 2.8000 0.0000 F 0 0 0 0 0 0 1.2900 1.5900 0.0000 C 0 0 0 0 0 0 1.6000 0.6400 0.0000 C 0 0 0 0 0 0 0.9300 -0.1100 0.0000 N 0 0 0 0 0 0 2.5800 0.4300 0.0000 O 0 0 0 0 0 0 -1.9400 1.8600 0.0000 C 0 0 0 0 0 0 -0.8500 -1.4900 0.0000 C 0 0 0 0 0 0 -1.7200 -1.9900 0.0000 C 0 0 0 0 0 0 -1.7200 -2.9900 0.0000 C 0 0 0 0 0 0 -2.5800 -3.4900 0.0000 Cl 0 0 0 0 0 0 -0.8500 -3.4800 0.0000 C 0 0 0 0 0 0 0.0200 -2.9800 0.0000 C 0 0 0 0 0 0 0.0100 -1.9800 0.0000 C 0 0 0 0 0 0 -2.5800 -1.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 13 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 1 0 7 9 1 0 7 10 1 0 11 12 1 0 12 13 1 0 12 14 2 0 16 17 2 0 16 22 1 0 17 18 1 0 17 23 1 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 2 0 M END > (3256) ST078433 > (3256) C15H11ClF3N3O > (3256) 341.719879150391 > (3256) > (3256) 41 > (3256) H > (3256) 8 > (3256) MyriaScreenII > (3256) http://myriascreen.com/ > (3256) c12n(nc(c1c(C(F)(F)F)cc([nH]2)=O)C)c1c(c(Cl)ccc1)C > (3256) 1-(3-chloro-2-methylphenyl)-3-methyl-4-(trifluoromethyl)-7-hydropyrazolo[5,4-b ]pyridin-6-one > (3256) 4 > (3256) 4 > (3256) 0 > (3256) -4.45722484588623 > (3256) 4.10527181625366 > (3256) 1 > (3256) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.3700 0.6000 0.0000 C 0 0 0 0 0 0 -1.1700 0.0100 0.0000 N 0 0 0 0 0 0 -1.9900 0.5900 0.0000 N 0 0 0 0 0 0 -1.6700 1.5500 0.0000 C 0 0 0 0 0 0 -0.6800 1.5500 0.0000 C 0 0 0 0 0 0 -0.0100 2.2900 0.0000 C 0 0 0 0 0 0 -0.3200 3.2400 0.0000 C 0 0 0 0 0 0 -1.3000 3.4500 0.0000 O 0 0 0 0 0 0 0.3400 3.9900 0.0000 O 0 0 0 0 0 0 0.9700 2.0900 0.0000 C 0 0 0 0 0 0 1.2800 1.1400 0.0000 C 0 0 0 0 0 0 0.6100 0.3900 0.0000 N 0 0 0 0 0 0 2.2600 0.9300 0.0000 C 0 0 0 0 0 0 -2.2600 2.3600 0.0000 C 0 0 0 0 0 0 -1.1700 -0.9900 0.0000 C 0 0 0 0 0 0 -2.0400 -1.4900 0.0000 C 0 0 0 0 0 0 -2.0400 -2.4900 0.0000 C 0 0 0 0 0 0 -1.1700 -2.9900 0.0000 C 0 0 0 0 0 0 -0.3000 -2.4800 0.0000 C 0 0 0 0 0 0 -0.3100 -1.4800 0.0000 C 0 0 0 0 0 0 -1.1700 -3.9900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 12 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 2 0 7 9 1 0 10 11 1 0 11 12 2 0 11 13 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (3257) ST078442 > (3257) C16H15N3O2 > (3257) 281.314117431641 > (3257) > (3257) 41 > (3257) A > (3257) 9 > (3257) MyriaScreenII > (3257) http://myriascreen.com/ > (3257) c12n(nc(c1c(C(=O)O)cc(n2)C)C)c1ccc(cc1)C > (3257) 3,6-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid > (3257) 5 > (3257) 4 > (3257) 2 > (3257) -4.53649997711182 > (3257) 4.47011375427246 > (3257) 2 > (3257) 1 $$$$ 12131116032D http://www.chemnavigator.com 8 8 0 0 0 0 0 0 0 0999 V2000 -0.1600 -1.1700 0.0000 S 0 0 0 0 0 0 0.6500 -0.5900 0.0000 C 0 0 0 0 0 0 0.3400 0.3600 0.0000 C 0 0 0 0 0 0 -0.6600 0.3600 0.0000 C 0 0 0 0 0 0 -0.9700 -0.5900 0.0000 C 0 0 0 0 0 0 -1.9200 -0.9000 0.0000 C 0 0 0 0 0 0 0.9300 1.1700 0.0000 C 0 0 0 0 0 0 1.9200 1.0700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 1 0 M END > (3258) ST078451 > (3258) C6H8OS > (3258) 128.194915771484 > (3258) > (3258) 41 > (3258) B > (3258) 9 > (3258) MyriaScreenII > (3258) http://myriascreen.com/ > (3258) s1cc(CO)cc1C > (3258) (5-methyl-3-thienyl)methan-1-ol > (3258) 1 > (3258) 4 > (3258) 2 > (3258) -2.94836330413818 > (3258) 1.64424824714661 > (3258) 1 > (3258) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.5000 -0.4900 0.0000 C 0 0 0 0 0 0 -0.5000 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8100 -1.4500 0.0000 C 0 0 0 0 0 0 0.0000 -2.0300 0.0000 S 0 0 0 0 0 0 0.8100 -1.4500 0.0000 C 0 0 0 0 0 0 1.7600 -1.7600 0.0000 N 0 0 0 0 0 0 -1.0900 0.3100 0.0000 C 0 0 0 0 0 0 -0.6800 1.2200 0.0000 C 0 0 0 0 0 0 -1.2700 2.0300 0.0000 C 0 0 0 0 0 0 -2.2600 1.9300 0.0000 C 0 0 0 0 0 0 -2.6700 1.0100 0.0000 C 0 0 0 0 0 0 -2.0800 0.2100 0.0000 C 0 0 0 0 0 0 1.0900 0.3200 0.0000 C 0 0 0 0 0 0 0.6800 1.2300 0.0000 O 0 0 0 0 0 0 2.0800 0.2100 0.0000 O 0 0 0 0 0 0 2.6700 1.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 13 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 13 15 1 0 15 16 1 0 M END > (3259) ST078466 > (3259) C12H11NO2S > (3259) 233.290878295898 > (3259) > (3259) 41 > (3259) C > (3259) 9 > (3259) MyriaScreenII > (3259) http://myriascreen.com/ > (3259) c1(c(csc1N)c1ccccc1)C(=O)OC > (3259) methyl 2-amino-4-phenylthiophene-3-carboxylate > (3259) 3 > (3259) 4 > (3259) 2 > (3259) -3.95799922943115 > (3259) 3.47234201431274 > (3259) 2 > (3259) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.8700 0.0100 0.0000 C 0 0 0 0 0 0 0.0000 0.5100 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.5900 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8600 -1.0000 0.0000 C 0 0 0 0 0 0 -0.0100 1.5000 0.0000 N 0 0 0 0 0 0 0.8700 -0.9900 0.0000 O 0 0 0 0 0 0 1.7300 0.5100 0.0000 O 0 0 0 0 0 0 2.6000 0.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 11 12 1 0 M END > (3260) ST078484 > (3260) C9H11NO2 > (3260) 165.191879272461 > (3260) > (3260) 41 > (3260) D > (3260) 9 > (3260) MyriaScreenII > (3260) http://myriascreen.com/ > (3260) C(C(c1ccccc1)N)(=O)OC > (3260) methyl 2-amino-2-phenylacetate > (3260) 3 > (3260) 4 > (3260) 2 > (3260) -2.82030248641968 > (3260) 0.674954533576965 > (3260) 2 > (3260) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 -2.5300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4000 -0.7500 0.0000 C 0 0 0 0 0 0 -4.2600 -0.2500 0.0000 C 0 0 0 0 0 0 -4.2600 0.7500 0.0000 C 0 0 0 0 0 0 -3.4000 1.2500 0.0000 C 0 0 0 0 0 0 -2.5300 0.7500 0.0000 C 0 0 0 0 0 0 -5.1300 -0.7500 0.0000 C 0 0 0 0 0 0 -5.1300 -1.7500 0.0000 F 0 0 0 0 0 0 -6.0000 -0.2500 0.0000 F 0 0 0 0 0 0 -6.1300 -0.7500 0.0000 F 0 0 0 0 0 0 -1.6700 -0.7500 0.0000 N 0 0 0 0 0 0 -0.8000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0700 -0.7500 0.0000 C 0 0 0 0 0 0 0.9300 -0.2500 0.0000 C 0 0 0 0 0 0 1.8000 -0.7500 0.0000 C 0 0 0 0 0 0 2.6600 -0.2500 0.0000 C 0 0 0 0 0 0 2.6600 0.7500 0.0000 C 0 0 0 0 0 0 1.8000 1.2500 0.0000 C 0 0 0 0 0 0 0.9300 0.7500 0.0000 C 0 0 0 0 0 0 3.5300 1.2500 0.0000 C 0 0 0 0 0 0 3.5300 2.2500 0.0000 C 0 0 0 0 0 0 4.4000 2.7500 0.0000 C 0 0 0 0 0 0 5.2600 2.2500 0.0000 C 0 0 0 0 0 0 5.2600 1.2500 0.0000 C 0 0 0 0 0 0 4.4000 0.7500 0.0000 C 0 0 0 0 0 0 6.1300 0.7500 0.0000 Cl 0 0 0 0 0 0 0.0700 -1.7500 0.0000 O 0 0 0 0 0 0 -1.6700 -1.7500 0.0000 S 0 0 0 0 0 0 -1.6700 -2.7500 0.0000 C 0 0 0 0 0 0 -0.6700 -1.7500 0.0000 O 0 0 0 0 0 0 -2.6700 -1.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 1 0 7 9 1 0 7 10 1 0 11 12 1 0 11 28 1 0 12 13 1 0 13 14 1 0 13 27 2 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 20 1 0 18 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 24 26 1 0 28 29 1 0 28 30 2 0 28 31 2 0 M END > (3261) ST078513 > (3261) C22H23ClF3NO3S > (3261) 473.943481445313 > (3261) > (3261) 41 > (3261) E > (3261) 9 > (3261) MyriaScreenII > (3261) http://myriascreen.com/ > (3261) c1(cc(ccc1)C(F)(F)F)N(CC(=O)C1CCC(CC1)c1cc(ccc1)Cl)S(=O)(=O)C > (3261) 1-[4-(3-chlorophenyl)cyclohexyl]-2-{(methylsulfonyl)[3-(trifluoromethyl)phenyl ]amino}ethan-1-one > (3261) 4 > (3261) 4 > (3261) 4 > (3261) -5.74743843078613 > (3261) 5.81380987167358 > (3261) 3 > (3261) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -0.1200 0.3900 0.0000 C 0 0 0 0 0 0 -1.0000 0.8800 0.0000 C 0 0 0 0 0 0 -1.7300 0.2000 0.0000 N 0 0 0 0 0 0 -1.3100 -0.7100 0.0000 C 0 0 0 0 0 0 -0.3200 -0.5900 0.0000 S 0 0 0 0 0 0 -1.8000 -1.5800 0.0000 N 0 0 0 0 0 0 -2.8000 -1.5900 0.0000 C 0 0 0 0 0 0 -3.3000 -0.7300 0.0000 C 0 0 0 0 0 0 -4.3000 -0.7400 0.0000 C 0 0 0 0 0 0 -4.7900 -1.6100 0.0000 C 0 0 0 0 0 0 -4.2800 -2.4700 0.0000 C 0 0 0 0 0 0 -3.2900 -2.4600 0.0000 C 0 0 0 0 0 0 -5.8000 -1.6200 0.0000 C 0 0 0 0 0 0 -1.1200 1.8700 0.0000 C 0 0 0 0 0 0 -2.0400 2.2600 0.0000 O 0 0 0 0 0 0 -0.3200 2.4700 0.0000 N 0 0 0 0 0 0 0.7800 0.8100 0.0000 N 0 0 0 0 0 0 1.6000 0.2400 0.0000 C 0 0 0 0 0 0 1.5200 -0.7600 0.0000 O 0 0 0 0 0 0 2.5100 0.6600 0.0000 C 0 0 0 0 0 0 3.3400 0.0800 0.0000 C 0 0 0 0 0 0 3.2500 -0.9000 0.0000 C 0 0 0 0 0 0 4.0700 -1.4700 0.0000 C 0 0 0 0 0 0 4.9600 -1.0600 0.0000 C 0 0 0 0 0 0 5.8000 -1.6200 0.0000 F 0 0 0 0 0 0 5.0500 -0.0500 0.0000 C 0 0 0 0 0 0 4.2200 0.5300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 16 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 21 27 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 M END > (3262) ST078530 > (3262) C19H17FN4O2S > (3262) 384.434143066406 > (3262) > (3262) 41 > (3262) F > (3262) 9 > (3262) MyriaScreenII > (3262) http://myriascreen.com/ > (3262) c1(c(nc(s1)Nc1ccc(cc1)C)C(=O)N)NC(=O)Cc1ccc(cc1)F > (3262) 5-[2-(4-fluorophenyl)acetylamino]-2-[(4-methylphenyl)amino]-1,3-thiazole-4-car boxamide > (3262) 6 > (3262) 4 > (3262) 2 > (3262) -4.14362716674805 > (3262) 2.53349924087524 > (3262) 2 > (3262) 4 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.9700 -0.3900 0.0000 C 0 0 0 0 0 0 0.3900 0.4200 0.0000 C 0 0 0 0 0 0 -0.5600 0.1200 0.0000 N 0 0 0 0 0 0 -0.5700 -0.8900 0.0000 C 0 0 0 0 0 0 0.3800 -1.1900 0.0000 S 0 0 0 0 0 0 -1.3900 -1.4600 0.0000 N 0 0 0 0 0 0 -2.3000 -1.0400 0.0000 C 0 0 0 0 0 0 -3.1100 -1.6200 0.0000 C 0 0 0 0 0 0 -4.0100 -1.2000 0.0000 C 0 0 0 0 0 0 -4.1100 -0.2000 0.0000 C 0 0 0 0 0 0 -3.2900 0.3700 0.0000 C 0 0 0 0 0 0 -2.3800 -0.0400 0.0000 C 0 0 0 0 0 0 -5.0200 0.2200 0.0000 C 0 0 0 0 0 0 0.7100 1.3700 0.0000 C 0 0 0 0 0 0 0.0400 2.1300 0.0000 O 0 0 0 0 0 0 1.6800 1.5800 0.0000 N 0 0 0 0 0 0 1.9700 -0.4000 0.0000 N 0 0 0 0 0 0 2.4700 -1.2600 0.0000 C 0 0 0 0 0 0 3.4700 -1.2600 0.0000 C 0 0 0 0 0 0 4.0600 -2.0800 0.0000 S 0 0 0 0 0 0 5.0200 -1.7600 0.0000 C 0 0 0 0 0 0 5.0000 -0.7700 0.0000 C 0 0 0 0 0 0 4.0600 -0.4600 0.0000 C 0 0 0 0 0 0 1.9700 -2.1300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 14 15 2 0 14 16 1 0 17 18 1 0 18 19 1 0 18 24 2 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (3263) ST078531 > (3263) C16H14N4O2S2 > (3263) 358.444915771484 > (3263) > (3263) 41 > (3263) G > (3263) 9 > (3263) MyriaScreenII > (3263) http://myriascreen.com/ > (3263) c1(c(nc(s1)Nc1ccc(cc1)C)C(=O)N)NC(c1sccc1)=O > (3263) 2-[(4-methylphenyl)amino]-5-(2-thienylcarbonylamino)-1,3-thiazole-4-carboxamid e > (3263) 6 > (3263) 4 > (3263) 2 > (3263) -3.79182171821594 > (3263) 1.78939592838287 > (3263) 2 > (3263) 4 $$$$ 12131116032D http://www.chemnavigator.com 36 40 0 0 0 0 0 0 0 0999 V2000 -0.7600 1.3000 0.0000 C 0 0 0 0 0 0 -1.7600 1.3000 0.0000 C 0 0 0 0 0 0 -2.2500 0.4200 0.0000 N 0 0 0 0 0 0 -3.2500 0.4100 0.0000 C 0 0 0 0 0 0 -3.7300 -0.4600 0.0000 C 0 0 0 0 0 0 -3.2200 -1.3200 0.0000 C 0 0 0 0 0 0 -2.2200 -1.3000 0.0000 C 0 0 0 0 0 0 -1.7400 -0.4400 0.0000 C 0 0 0 0 0 0 -3.7100 -2.1900 0.0000 C 0 0 0 0 0 0 -4.7100 -2.2000 0.0000 C 0 0 0 0 0 0 -5.2200 -1.3400 0.0000 C 0 0 0 0 0 0 -4.7300 -0.4700 0.0000 C 0 0 0 0 0 0 -2.2700 2.1500 0.0000 O 0 0 0 0 0 0 -0.2600 2.1700 0.0000 C 0 0 0 0 0 0 0.7500 2.1800 0.0000 C 0 0 0 0 0 0 1.2500 1.3100 0.0000 N 0 0 0 0 0 0 0.7500 0.4300 0.0000 C 0 0 0 0 0 0 -0.2600 0.4300 0.0000 C 0 0 0 0 0 0 -0.7500 -0.4400 0.0000 C 0 0 0 0 0 0 -0.2500 -1.2900 0.0000 C 0 0 0 0 0 0 0.7500 -1.2900 0.0000 C 0 0 0 0 0 0 1.2500 -0.4300 0.0000 C 0 0 0 0 0 0 2.2500 1.3100 0.0000 C 0 0 0 0 0 0 2.7500 0.4300 0.0000 C 0 0 0 0 0 0 2.2500 -0.4300 0.0000 N 0 0 0 0 0 0 2.7500 -1.3000 0.0000 C 0 0 0 0 0 0 3.7500 -1.3000 0.0000 C 0 0 0 0 0 0 4.2500 -2.1600 0.0000 C 0 0 0 0 0 0 3.7500 -3.0200 0.0000 C 0 0 0 0 0 0 2.7500 -3.0200 0.0000 C 0 0 0 0 0 0 2.2600 -2.1600 0.0000 C 0 0 0 0 0 0 4.2600 -3.8900 0.0000 C 0 0 0 0 0 0 5.2600 -3.8900 0.0000 C 0 0 0 0 0 0 3.7500 -4.7600 0.0000 C 0 0 0 0 0 0 3.7600 0.4400 0.0000 O 0 0 0 0 0 0 1.2500 3.0400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 18 1 0 2 3 1 0 2 13 2 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 2 0 5 12 1 0 6 7 1 0 6 9 1 0 7 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 15 16 1 0 15 36 2 0 16 17 1 0 16 23 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 1 0 24 25 1 0 24 35 2 0 25 26 1 0 26 27 1 0 26 31 2 0 27 28 2 0 28 29 1 0 29 30 2 0 29 32 1 0 30 31 1 0 32 33 1 0 32 34 1 0 M END > (3264) ST078702 > (3264) C30H29N3O3 > (3264) 479.578674316406 > (3264) > (3264) 41 > (3264) H > (3264) 9 > (3264) MyriaScreenII > (3264) http://myriascreen.com/ > (3264) c1(C(N2Cc3ccccc3CC2)=O)cc(=O)n(c2c1cccc2)CC(Nc1ccc(cc1)C(C)C)=O > (3264) N-[4-(methylethyl)phenyl]-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl) hydroquinolyl]acetamide > (3264) 6 > (3264) 3 > (3264) 3 > (3264) -6.28338432312012 > (3264) 6.58106565475464 > (3264) 3 > (3264) 1 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 0 0 0 0 0 0999 V2000 -1.0100 -0.4300 0.0000 C 0 0 0 0 0 0 -2.0100 -0.4400 0.0000 C 0 0 0 0 0 0 -2.4900 -1.3100 0.0000 N 0 0 0 0 0 0 -3.4900 -1.3200 0.0000 C 0 0 0 0 0 0 -3.9700 -2.1900 0.0000 C 0 0 0 0 0 0 -3.4600 -3.0500 0.0000 C 0 0 0 0 0 0 -2.4600 -3.0300 0.0000 C 0 0 0 0 0 0 -1.9800 -2.1700 0.0000 C 0 0 0 0 0 0 -3.9500 -3.9200 0.0000 C 0 0 0 0 0 0 -4.9500 -3.9300 0.0000 C 0 0 0 0 0 0 -5.4600 -3.0700 0.0000 C 0 0 0 0 0 0 -4.9700 -2.2000 0.0000 C 0 0 0 0 0 0 -2.5100 0.4200 0.0000 O 0 0 0 0 0 0 -0.5000 0.4400 0.0000 C 0 0 0 0 0 0 0.5100 0.4500 0.0000 C 0 0 0 0 0 0 1.0100 -0.4300 0.0000 N 0 0 0 0 0 0 0.5100 -1.3000 0.0000 C 0 0 0 0 0 0 -0.5000 -1.3000 0.0000 C 0 0 0 0 0 0 -0.9900 -2.1700 0.0000 C 0 0 0 0 0 0 -0.4900 -3.0200 0.0000 C 0 0 0 0 0 0 0.5100 -3.0200 0.0000 C 0 0 0 0 0 0 1.0100 -2.1600 0.0000 C 0 0 0 0 0 0 2.0100 -0.4300 0.0000 C 0 0 0 0 0 0 2.5000 -1.2900 0.0000 C 0 0 0 0 0 0 3.5000 -1.3000 0.0000 N 0 0 0 0 0 0 4.0100 -0.4300 0.0000 C 0 0 0 0 0 0 3.5100 0.4400 0.0000 C 0 0 0 0 0 0 4.0200 1.3100 0.0000 C 0 0 0 0 0 0 5.0100 1.3000 0.0000 C 0 0 0 0 0 0 5.5000 0.4400 0.0000 C 0 0 0 0 0 0 5.0100 -0.4300 0.0000 C 0 0 0 0 0 0 5.5000 -1.2900 0.0000 C 0 0 0 0 0 0 2.5000 0.4500 0.0000 C 0 0 0 0 0 0 2.0100 -2.1600 0.0000 O 0 0 0 0 0 0 1.0100 1.3100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 18 1 0 2 3 1 0 2 13 2 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 2 0 5 12 1 0 6 7 1 0 6 9 1 0 7 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 15 16 1 0 15 35 2 0 16 17 1 0 16 23 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 1 0 24 25 1 0 24 34 2 0 25 26 1 0 26 27 2 0 26 31 1 0 27 28 1 0 27 33 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 M END > (3265) ST078705 > (3265) C29H27N3O3 > (3265) 465.551788330078 > (3265) > (3265) 41 > (3265) A > (3265) 10 > (3265) MyriaScreenII > (3265) http://myriascreen.com/ > (3265) c1(C(N2Cc3ccccc3CC2)=O)cc(=O)n(c2c1cccc2)CC(Nc1c(cccc1C)C)=O > (3265) N-(2,6-dimethylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hyd roquinolyl]acetamide > (3265) 6 > (3265) 3 > (3265) 3 > (3265) -6.04489326477051 > (3265) 6.05902671813965 > (3265) 3 > (3265) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -2.5200 0.4300 0.0000 C 0 0 0 0 0 0 -2.0200 1.3000 0.0000 C 0 0 0 0 0 0 -1.0100 1.3000 0.0000 C 0 0 0 0 0 0 -0.5100 0.4300 0.0000 N 0 0 0 0 0 0 -1.0100 -0.4400 0.0000 C 0 0 0 0 0 0 -2.0100 -0.4400 0.0000 C 0 0 0 0 0 0 -2.5000 -1.3000 0.0000 C 0 0 0 0 0 0 -2.0000 -2.1700 0.0000 C 0 0 0 0 0 0 -1.0000 -2.1700 0.0000 C 0 0 0 0 0 0 -0.5100 -1.3000 0.0000 C 0 0 0 0 0 0 0.4900 0.4300 0.0000 C 0 0 0 0 0 0 0.9900 1.2900 0.0000 C 0 0 0 0 0 0 1.9900 1.2900 0.0000 N 0 0 0 0 0 0 2.5000 0.4200 0.0000 C 0 0 0 0 0 0 3.5100 0.4200 0.0000 C 0 0 0 0 0 0 4.0000 -0.4300 0.0000 C 0 0 0 0 0 0 5.0100 -0.4400 0.0000 Cl 0 0 0 0 0 0 3.5000 -1.3200 0.0000 C 0 0 0 0 0 0 2.5100 -1.3000 0.0000 C 0 0 0 0 0 0 2.0100 -0.4400 0.0000 C 0 0 0 0 0 0 4.0000 1.3000 0.0000 C 0 0 0 0 0 0 0.4900 2.1600 0.0000 O 0 0 0 0 0 0 -0.5100 2.1700 0.0000 O 0 0 0 0 0 0 -3.5200 0.4200 0.0000 C 0 0 0 0 0 0 -4.0200 1.2900 0.0000 N 0 0 0 0 0 0 -3.5200 2.1500 0.0000 C 0 0 0 0 0 0 -5.0100 1.2800 0.0000 C 0 0 0 0 0 0 -4.0100 -0.4400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 3 4 1 0 3 23 2 0 4 5 1 0 4 11 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 12 13 1 0 12 22 2 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 15 21 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 24 25 1 0 24 28 2 0 25 26 1 0 25 27 1 0 M END > (3266) ST078711 > (3266) C21H20ClN3O3 > (3266) 397.860931396484 > (3266) > (3266) 41 > (3266) B > (3266) 10 > (3266) MyriaScreenII > (3266) http://myriascreen.com/ > (3266) c1(cc(=O)n(c2c1cccc2)CC(Nc1c(c(Cl)ccc1)C)=O)C(N(C)C)=O > (3266) 2-[4-(N,N-dimethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-chloro-2-methylphenyl)ac etamide > (3266) 6 > (3266) 4 > (3266) 3 > (3266) -4.86434841156006 > (3266) 3.681072473526 > (3266) 3 > (3266) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -2.6300 9.2600 0.0000 C 0 0 0 0 0 0 -2.1100 10.1300 0.0000 C 0 0 0 0 0 0 -1.1000 10.1100 0.0000 C 0 0 0 0 0 0 -0.6100 9.2400 0.0000 N 0 0 0 0 0 0 -1.1200 8.3700 0.0000 C 0 0 0 0 0 0 -2.1300 8.3900 0.0000 C 0 0 0 0 0 0 -2.6300 7.5300 0.0000 C 0 0 0 0 0 0 -2.1400 6.6600 0.0000 C 0 0 0 0 0 0 -1.1500 6.6500 0.0000 C 0 0 0 0 0 0 -0.6300 7.5100 0.0000 C 0 0 0 0 0 0 0.3900 9.2200 0.0000 C 0 0 0 0 0 0 1.3200 8.8700 0.0000 C 0 0 0 0 0 0 1.4800 7.8800 0.0000 N 0 0 0 0 0 0 2.4300 7.5300 0.0000 C 0 0 0 0 0 0 3.1900 8.1700 0.0000 C 0 0 0 0 0 0 4.1200 7.8200 0.0000 C 0 0 0 0 0 0 4.3000 6.8400 0.0000 C 0 0 0 0 0 0 3.5300 6.2000 0.0000 C 0 0 0 0 0 0 2.6000 6.5400 0.0000 C 0 0 0 0 0 0 5.2400 6.4900 0.0000 C 0 0 0 0 0 0 6.2400 6.5000 0.0000 C 0 0 0 0 0 0 2.1000 9.5000 0.0000 O 0 0 0 0 0 0 -0.5900 10.9800 0.0000 O 0 0 0 0 0 0 -3.6200 9.2700 0.0000 C 0 0 0 0 0 0 -4.1200 8.4000 0.0000 N 0 0 0 0 0 0 -5.1200 8.3900 0.0000 C 0 0 0 0 0 0 -3.6100 7.5500 0.0000 C 0 0 0 0 0 0 -4.1200 10.1300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 3 4 1 0 3 23 2 0 4 5 1 0 4 11 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 12 13 1 0 12 22 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 24 25 1 0 24 28 2 0 25 26 1 0 25 27 1 0 M END > (3267) ST078712 > (3267) C22H23N3O3 > (3267) 377.443054199219 > (3267) > (3267) 41 > (3267) C > (3267) 10 > (3267) MyriaScreenII > (3267) http://myriascreen.com/ > (3267) c1(cc(=O)n(c2c1cccc2)CC(Nc1ccc(cc1)CC)=O)C(N(C)C)=O > (3267) 2-[4-(N,N-dimethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-ethylphenyl)acetamide > (3267) 6 > (3267) 4 > (3267) 3 > (3267) -4.87720823287964 > (3267) 3.72543096542358 > (3267) 3 > (3267) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -0.4900 1.3000 0.0000 N 0 0 0 0 0 0 -0.9900 2.1700 0.0000 C 0 0 0 0 0 0 -2.0000 2.1700 0.0000 C 0 0 0 0 0 0 -2.5100 1.3000 0.0000 C 0 0 0 0 0 0 -2.0000 0.4300 0.0000 C 0 0 0 0 0 0 -0.9900 0.4300 0.0000 C 0 0 0 0 0 0 -0.4900 -0.4200 0.0000 C 0 0 0 0 0 0 -0.9900 -1.2900 0.0000 C 0 0 0 0 0 0 -1.9900 -1.2900 0.0000 C 0 0 0 0 0 0 -2.4900 -0.4300 0.0000 C 0 0 0 0 0 0 -3.5000 1.3000 0.0000 C 0 0 0 0 0 0 -4.0000 0.4300 0.0000 O 0 0 0 0 0 0 -4.0000 2.1600 0.0000 N 0 0 0 0 0 0 -3.5000 3.0200 0.0000 C 0 0 0 0 0 0 -0.5000 3.0400 0.0000 O 0 0 0 0 0 0 0.5100 1.3000 0.0000 C 0 0 0 0 0 0 1.0100 0.4300 0.0000 C 0 0 0 0 0 0 2.0100 0.4300 0.0000 N 0 0 0 0 0 0 2.5100 -0.4400 0.0000 C 0 0 0 0 0 0 2.0100 -1.3000 0.0000 C 0 0 0 0 0 0 2.5100 -2.1700 0.0000 C 0 0 0 0 0 0 3.5000 -2.1700 0.0000 C 0 0 0 0 0 0 4.0000 -1.3100 0.0000 C 0 0 0 0 0 0 3.5000 -0.4400 0.0000 C 0 0 0 0 0 0 4.0000 -3.0400 0.0000 C 0 0 0 0 0 0 0.9900 -1.3000 0.0000 Cl 0 0 0 0 0 0 0.5100 -0.4300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 16 1 0 2 3 1 0 2 15 2 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 2 0 11 13 1 0 13 14 1 0 16 17 1 0 17 18 1 0 17 27 2 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 20 26 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 M END > (3268) ST078713 > (3268) C20H18ClN3O3 > (3268) 383.834045410156 > (3268) > (3268) 41 > (3268) D > (3268) 10 > (3268) MyriaScreenII > (3268) http://myriascreen.com/ > (3268) n1(c(cc(c2c1cccc2)C(=O)NC)=O)CC(Nc1c(cc(cc1)C)Cl)=O > (3268) N-(2-chloro-4-methylphenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetam ide > (3268) 6 > (3268) 4 > (3268) 3 > (3268) -4.55508756637573 > (3268) 3.21316623687744 > (3268) 3 > (3268) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8600 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 2.0100 0.0000 C 0 0 0 0 0 0 0.8600 2.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 O 0 0 0 0 0 0 3.4600 1.0000 0.0000 N 0 0 0 0 0 0 4.3300 0.5000 0.0000 C 0 0 0 0 0 0 5.1900 1.0000 0.0000 C 0 0 0 0 0 0 5.1900 2.0000 0.0000 C 0 0 0 0 0 0 4.3200 2.5000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.5000 0.0000 N 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 2.5000 0.0000 C 0 0 0 0 0 0 -3.4600 2.0000 0.0000 C 0 0 0 0 0 0 -4.3300 2.5000 0.0000 O 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.5900 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5900 0.5100 0.0000 C 0 0 0 0 0 0 -3.4500 -2.0000 0.0000 C 0 0 0 0 0 0 -4.3200 -2.5000 0.0000 C 0 0 0 0 0 0 -5.1900 -2.0000 0.0000 C 0 0 0 0 0 0 -5.1900 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 1 0 22 29 2 0 23 24 1 0 23 26 2 0 24 25 2 0 26 27 1 0 27 28 2 0 28 29 1 0 M END > (3269) ST078727 > (3269) C25H26N2O2 > (3269) 386.493713378906 > (3269) > (3269) 41 > (3269) E > (3269) 10 > (3269) MyriaScreenII > (3269) http://myriascreen.com/ > (3269) c1(NCCC(=O)c2cc3c(cc2)cccc3)ccc(C(=O)N2CCCCC2)cc1 > (3269) 1-(2-naphthyl)-3-{[4-(piperidylcarbonyl)phenyl]amino}propan-1-one > (3269) 4 > (3269) 4 > (3269) 4 > (3269) -5.5538763999939 > (3269) 5.34936285018921 > (3269) 2 > (3269) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.0100 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 O 0 0 0 0 0 0 3.0300 1.0000 0.0000 N 0 0 0 0 0 0 3.9000 0.5100 0.0000 C 0 0 0 0 0 0 3.8900 -0.4900 0.0000 C 0 0 0 0 0 0 4.7500 -0.9900 0.0000 C 0 0 0 0 0 0 5.6200 -0.4900 0.0000 C 0 0 0 0 0 0 5.6200 0.5100 0.0000 C 0 0 0 0 0 0 4.7600 1.0100 0.0000 C 0 0 0 0 0 0 -1.3000 2.5000 0.0000 N 0 0 0 0 0 0 -2.1600 2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 2.5000 0.0000 C 0 0 0 0 0 0 -3.8900 2.0000 0.0000 C 0 0 0 0 0 0 -4.7600 2.5000 0.0000 O 0 0 0 0 0 0 -3.8900 1.0000 0.0000 C 0 0 0 0 0 0 -4.7600 0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 -0.5000 0.0000 C 0 0 0 0 0 0 -3.8900 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0200 -0.4900 0.0000 C 0 0 0 0 0 0 -3.0200 0.5100 0.0000 C 0 0 0 0 0 0 -3.8900 -2.0000 0.0000 C 0 0 0 0 0 0 -4.7500 -2.5000 0.0000 C 0 0 0 0 0 0 -5.6200 -2.0000 0.0000 C 0 0 0 0 0 0 -5.6200 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 1 0 23 30 2 0 24 25 1 0 24 27 2 0 25 26 2 0 27 28 1 0 28 29 2 0 29 30 1 0 M END > (3270) ST078733 > (3270) C26H28N2O2 > (3270) 400.520599365234 > (3270) > (3270) 41 > (3270) F > (3270) 10 > (3270) MyriaScreenII > (3270) http://myriascreen.com/ > (3270) c1(NCCC(c2cc3c(cc2)cccc3)=O)ccc(C(=O)NC2CCCCC2)cc1 > (3270) N-cyclohexyl{4-[(3-(2-naphthyl)-3-oxopropyl)amino]phenyl}carboxamide > (3270) 4 > (3270) 3 > (3270) 5 > (3270) -5.88060998916626 > (3270) 6.54881381988525 > (3270) 2 > (3270) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.2600 0.0000 C 0 0 0 0 0 0 0.8600 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 O 0 0 0 0 0 0 3.4600 0.2500 0.0000 N 0 0 0 0 0 0 4.3300 -0.2400 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 N 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 1.7500 0.0000 O 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -2.5900 -1.2400 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 9 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (3271) ST078734 > (3271) C18H20N2O2 > (3271) 296.369079589844 > (3271) > (3271) 41 > (3271) G > (3271) 10 > (3271) MyriaScreenII > (3271) http://myriascreen.com/ > (3271) c1(ccc(cc1)C(=O)N(C)C)NCCC(=O)c1ccccc1 > (3271) N,N-dimethyl{4-[(3-oxo-3-phenylpropyl)amino]phenyl}carboxamide > (3271) 4 > (3271) 4 > (3271) 3 > (3271) -4.27058219909668 > (3271) 2.83406138420105 > (3271) 2 > (3271) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.1600 2.7400 0.0000 C 0 0 0 0 0 0 -1.2900 3.2400 0.0000 O 0 0 0 0 0 0 -3.0200 3.2300 0.0000 C 0 0 0 0 0 0 -3.0200 4.2400 0.0000 C 0 0 0 0 0 0 -3.9000 4.7400 0.0000 C 0 0 0 0 0 0 -4.7600 4.2400 0.0000 C 0 0 0 0 0 0 -4.7600 3.2300 0.0000 C 0 0 0 0 0 0 -3.8900 2.7400 0.0000 C 0 0 0 0 0 0 -2.1600 1.7400 0.0000 C 0 0 0 0 0 0 -1.2900 1.2400 0.0000 C 0 0 0 0 0 0 -1.2900 0.2400 0.0000 N 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2600 0.0000 C 0 0 0 0 0 0 0.4400 -1.7600 0.0000 C 0 0 0 0 0 0 1.3000 -1.2600 0.0000 C 0 0 0 0 0 0 2.1700 -1.7600 0.0000 O 0 0 0 0 0 0 2.1700 -2.7600 0.0000 C 0 0 0 0 0 0 3.0400 -3.2500 0.0000 C 0 0 0 0 0 0 3.9000 -2.7500 0.0000 C 0 0 0 0 0 0 4.7600 -3.2400 0.0000 C 0 0 0 0 0 0 4.7600 -4.2400 0.0000 C 0 0 0 0 0 0 3.9000 -4.7400 0.0000 C 0 0 0 0 0 0 3.0300 -4.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 0.4400 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 25 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 24 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 24 25 2 0 M END > (3272) ST078739 > (3272) C22H21NO2 > (3272) 331.414276123047 > (3272) > (3272) 41 > (3272) H > (3272) 10 > (3272) MyriaScreenII > (3272) http://myriascreen.com/ > (3272) C(=O)(c1ccccc1)CCNc1ccc(OCc2ccccc2)cc1 > (3272) 1-phenyl-3-{[4-(phenylmethoxy)phenyl]amino}propan-1-one > (3272) 3 > (3272) 4 > (3272) 4 > (3272) -5.31378412246704 > (3272) 5.71235847473145 > (3272) 2 > (3272) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -3.5300 0.0300 0.0000 C 0 0 0 0 0 0 -3.5300 -0.9700 0.0000 C 0 0 0 0 0 0 -2.6700 -1.4700 0.0000 C 0 0 0 0 0 0 -1.8000 -0.9700 0.0000 C 0 0 0 0 0 0 -1.8000 0.0300 0.0000 C 0 0 0 0 0 0 -2.6700 0.5300 0.0000 C 0 0 0 0 0 0 -0.8500 0.3400 0.0000 C 0 0 0 0 0 0 -0.2500 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8500 -1.2800 0.0000 N 0 0 0 0 0 0 -0.5400 -2.2300 0.0000 C 0 0 0 0 0 0 0.4400 -2.4400 0.0000 C 0 0 0 0 0 0 0.7500 -3.3900 0.0000 C 0 0 0 0 0 0 1.7200 -3.6000 0.0000 C 0 0 0 0 0 0 2.3900 -2.8600 0.0000 C 0 0 0 0 0 0 2.0800 -1.9100 0.0000 C 0 0 0 0 0 0 1.1000 -1.7000 0.0000 C 0 0 0 0 0 0 0.0800 -4.1300 0.0000 Cl 0 0 0 0 0 0 0.7500 -0.4700 0.0000 O 0 0 0 0 0 0 -1.3500 1.2100 0.0000 O 0 0 0 0 0 0 0.1100 0.6200 0.0000 C 0 0 0 0 0 0 0.1000 1.6300 0.0000 C 0 0 0 0 0 0 -0.4200 1.9200 0.0000 O 0 0 0 0 0 0 0.9600 2.1300 0.0000 C 0 0 0 0 0 0 1.8300 1.6400 0.0000 C 0 0 0 0 0 0 2.6900 2.1600 0.0000 C 0 0 0 0 0 0 2.6800 3.1600 0.0000 C 0 0 0 0 0 0 1.8000 3.6400 0.0000 C 0 0 0 0 0 0 0.9400 3.1300 0.0000 C 0 0 0 0 0 0 3.5300 3.6700 0.0000 O 0 0 0 0 0 0 3.5200 4.6700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 19 1 0 7 20 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 17 1 0 13 14 2 0 14 15 1 0 15 16 2 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 29 1 0 27 28 2 0 29 30 1 0 M END > (3273) ST078742 > (3273) C24H20ClNO4 > (3273) 421.879852294922 > (3273) > (3273) 41 > (3273) A > (3273) 11 > (3273) MyriaScreenII > (3273) http://myriascreen.com/ > (3273) c1ccc2N(Cc3c(cccc3)Cl)C(=O)C(c2c1)(O)CC(c1ccc(cc1)OC)=O > (3273) 1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indolin -2-one > (3273) 5 > (3273) 4 > (3273) 5 > (3273) -5.27885723114014 > (3273) 4.70331954956055 > (3273) 4 > (3273) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -0.1900 1.5400 0.0000 N 0 0 0 0 0 0 -1.0100 0.9700 0.0000 C 0 0 0 0 0 0 -0.7400 0.0100 0.0000 C 0 0 0 0 0 0 0.2700 -0.0200 0.0000 C 0 0 0 0 0 0 0.6100 0.9200 0.0000 C 0 0 0 0 0 0 1.6100 1.1000 0.0000 C 0 0 0 0 0 0 2.2500 0.3300 0.0000 C 0 0 0 0 0 0 1.9000 -0.6100 0.0000 C 0 0 0 0 0 0 0.9200 -0.7900 0.0000 C 0 0 0 0 0 0 -0.3100 -0.9000 0.0000 O 0 0 0 0 0 0 -1.7200 -0.1600 0.0000 C 0 0 0 0 0 0 -2.7000 0.0100 0.0000 C 0 0 0 0 0 0 -3.3500 -0.7500 0.0000 O 0 0 0 0 0 0 -3.0400 0.9500 0.0000 C 0 0 0 0 0 0 -2.3900 1.7100 0.0000 C 0 0 0 0 0 0 -2.7300 2.6500 0.0000 C 0 0 0 0 0 0 -3.7100 2.8300 0.0000 C 0 0 0 0 0 0 -4.3600 2.0600 0.0000 C 0 0 0 0 0 0 -4.0200 1.1200 0.0000 C 0 0 0 0 0 0 -4.0500 3.7700 0.0000 O 0 0 0 0 0 0 -3.4000 4.5200 0.0000 C 0 0 0 0 0 0 -1.9600 1.3100 0.0000 O 0 0 0 0 0 0 -0.1500 2.5400 0.0000 C 0 0 0 0 0 0 0.2200 3.4800 0.0000 C 0 0 0 0 0 0 -0.4100 4.2600 0.0000 C 0 0 0 0 0 0 -0.0400 5.1800 0.0000 C 0 0 0 0 0 0 0.9500 5.3300 0.0000 C 0 0 0 0 0 0 1.5700 4.5400 0.0000 C 0 0 0 0 0 0 1.2100 3.6100 0.0000 C 0 0 0 0 0 0 1.8200 2.8400 0.0000 C 0 0 0 0 0 0 2.8100 2.9800 0.0000 C 0 0 0 0 0 0 3.1800 3.9100 0.0000 C 0 0 0 0 0 0 2.5600 4.6900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 23 1 0 2 3 1 0 2 22 2 0 3 4 1 0 3 10 1 0 3 11 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 23 24 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 28 33 2 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 M END > (3274) ST078756 > (3274) C28H23NO4 > (3274) 437.494964599609 > (3274) > (3274) 41 > (3274) B > (3274) 11 > (3274) MyriaScreenII > (3274) http://myriascreen.com/ > (3274) N1(C(C(c2c1cccc2)(CC(=O)c1ccc(cc1)OC)O)=O)Cc1c2c(cccc2)ccc1 > (3274) 3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(naphthylmethyl)indolin-2-one > (3274) 5 > (3274) 4 > (3274) 5 > (3274) -5.73087787628174 > (3274) 5.42022752761841 > (3274) 4 > (3274) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -1.1000 0.7100 0.0000 C 0 0 0 0 0 0 -1.1100 -0.2300 0.0000 C 0 0 0 0 0 0 -1.9100 -0.7100 0.0000 N 0 0 0 0 0 0 -2.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.7400 0.7100 0.0000 C 0 0 0 0 0 0 -3.5700 1.1500 0.0000 C 0 0 0 0 0 0 -4.3800 0.7100 0.0000 C 0 0 0 0 0 0 -4.3800 -0.2500 0.0000 C 0 0 0 0 0 0 -3.5600 -0.7200 0.0000 C 0 0 0 0 0 0 -1.8900 -1.6700 0.0000 C 0 0 0 0 0 0 -1.0500 -2.1300 0.0000 O 0 0 0 0 0 0 -2.7200 -2.1600 0.0000 C 0 0 0 0 0 0 -0.2800 -0.7000 0.0000 O 0 0 0 0 0 0 0.5300 0.7300 0.0000 N 0 0 0 0 0 0 1.4900 0.7300 0.0000 C 0 0 0 0 0 0 1.9500 -0.0900 0.0000 C 0 0 0 0 0 0 2.9100 -0.0900 0.0000 C 0 0 0 0 0 0 3.3800 0.7300 0.0000 C 0 0 0 0 0 0 2.9000 1.5600 0.0000 C 0 0 0 0 0 0 1.9500 1.5500 0.0000 C 0 0 0 0 0 0 4.3800 0.7300 0.0000 C 0 0 0 0 0 0 0.5400 1.6800 0.0000 C 0 0 0 0 0 0 -0.2800 2.1500 0.0000 C 0 0 0 0 0 0 -1.1000 1.6600 0.0000 S 0 0 0 0 0 0 0.8300 1.8500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 1 24 1 0 2 3 1 0 2 13 2 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 2 0 10 12 1 0 14 15 1 0 14 22 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 22 23 1 0 22 25 2 0 23 24 1 0 M END > (3275) ST078769 > (3275) C19H16N2O3S > (3275) 352.413726806641 > (3275) > (3275) 41 > (3275) C > (3275) 11 > (3275) MyriaScreenII > (3275) http://myriascreen.com/ > (3275) N1(C(C2(N(c3ccc(cc3)C)C(=O)CS2)c2c1cccc2)=O)C(=O)C > (3275) 6-acetyl-3-(4-methylphenyl)-4,7-dioxospiro[1,3-thiazolidine-2,3'-indoline] > (3275) 5 > (3275) 4 > (3275) 0 > (3275) -4.24612140655518 > (3275) 1.90206730365753 > (3275) 3 > (3275) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2400 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2600 0.0000 C 0 0 0 0 0 0 -4.3400 0.2300 0.0000 C 0 0 0 0 0 0 -5.2000 -0.2800 0.0000 C 0 0 0 0 0 0 -5.1900 -1.2800 0.0000 C 0 0 0 0 0 0 -4.3100 -1.7700 0.0000 C 0 0 0 0 0 0 -3.4500 -1.2700 0.0000 C 0 0 0 0 0 0 -6.0500 -1.7900 0.0000 Cl 0 0 0 0 0 0 -2.6000 1.2400 0.0000 O 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 N 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 0.8600 1.2500 0.0000 C 0 0 0 0 0 0 1.7200 1.7500 0.0000 C 0 0 0 0 0 0 1.7200 2.7500 0.0000 C 0 0 0 0 0 0 0.8500 3.2500 0.0000 C 0 0 0 0 0 0 -0.0100 2.7500 0.0000 C 0 0 0 0 0 0 2.5900 3.2600 0.0000 C 0 0 0 0 0 0 3.4600 2.7600 0.0000 C 0 0 0 0 0 0 4.3200 3.2600 0.0000 C 0 0 0 0 0 0 5.1900 2.7700 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7400 0.0000 C 0 0 0 0 0 0 1.7300 -1.2400 0.0000 C 0 0 0 0 0 0 1.7300 -0.2400 0.0000 C 0 0 0 0 0 0 0.8700 0.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 1 0 2 10 2 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 11 12 1 0 11 23 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 20 21 1 0 21 22 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (3276) ST078774 > (3276) C25H26ClNO > (3276) 391.940277099609 > (3276) > (3276) 41 > (3276) D > (3276) 11 > (3276) MyriaScreenII > (3276) http://myriascreen.com/ > (3276) C(C(c1ccc(cc1)Cl)=O)C(Nc1ccc(cc1)CCCC)c1ccccc1 > (3276) 3-[(4-butylphenyl)amino]-1-(4-chlorophenyl)-3-phenylpropan-1-one > (3276) 2 > (3276) 3 > (3276) 5 > (3276) -6.15499591827393 > (3276) 7.61528396606445 > (3276) 1 > (3276) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 -0.4100 1.2200 0.0000 C 0 0 0 0 0 0 -0.4100 2.1900 0.0000 N 0 0 0 0 0 0 1.2600 2.1900 0.0000 N 0 0 0 0 0 0 1.2600 1.2200 0.0000 C 0 0 0 0 0 0 2.1100 0.7300 0.0000 S 0 0 0 0 0 0 2.0900 -0.2500 0.0000 C 0 0 0 0 0 0 2.9300 -0.7500 0.0000 C 0 0 0 0 0 0 3.7800 -0.2800 0.0000 O 0 0 0 0 0 0 2.9100 -1.7200 0.0000 O 0 0 0 0 0 0 -1.2600 0.7400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2300 0.0000 C 0 0 0 0 0 0 -2.1100 -0.7200 0.0000 C 0 0 0 0 0 0 -2.9500 -0.2300 0.0000 C 0 0 0 0 0 0 -2.9500 0.7400 0.0000 C 0 0 0 0 0 0 -2.1100 1.2200 0.0000 C 0 0 0 0 0 0 -3.8100 -0.7200 0.0000 O 0 0 0 0 0 0 -3.8100 -1.6800 0.0000 C 0 0 0 0 0 0 0.4200 -0.2300 0.0000 C 0 0 0 0 0 0 -0.4100 -0.7200 0.0000 C 0 0 0 0 0 0 -0.4100 -1.7000 0.0000 C 0 0 0 0 0 0 0.4200 -2.1900 0.0000 C 0 0 0 0 0 0 1.2700 -1.7000 0.0000 C 0 0 0 0 0 0 1.2700 -0.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (3277) ST078811 > (3277) C17H15N3O3S > (3277) 341.390533447266 > (3277) > (3277) 41 > (3277) E > (3277) 11 > (3277) MyriaScreenII > (3277) http://myriascreen.com/ > (3277) n1(c(nnc1SCC(=O)O)c1ccc(cc1)OC)c1ccccc1 > (3277) 2-[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-ylthio]acetic acid > (3277) 6 > (3277) 4 > (3277) 4 > (3277) -4.34707975387573 > (3277) 3.25138020515442 > (3277) 3 > (3277) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8600 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8600 0.0100 0.0000 C 0 0 0 0 0 0 -1.7300 0.5200 0.0000 C 0 0 0 0 0 0 -2.5900 0.0100 0.0000 C 0 0 0 0 0 0 -2.5900 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.4900 0.0000 N 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5200 0.0000 C 0 0 0 0 0 0 0.0000 0.5100 0.0000 C 0 0 0 0 0 0 0.8700 1.0100 0.0000 N 0 0 0 0 0 0 0.0000 -1.5100 0.0000 O 0 0 0 0 0 0 0.8800 -1.0200 0.0000 C 0 0 0 0 0 0 1.7500 -1.5200 0.0000 C 0 0 0 0 0 0 2.6100 -1.0200 0.0000 C 0 0 0 0 0 0 3.4600 -1.5200 0.0000 N 0 0 0 0 0 0 2.6200 -0.0300 0.0000 C 0 0 0 0 0 0 1.7600 0.4700 0.0000 C 0 0 0 0 0 0 0.8800 -0.0300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 9 10 3 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 M END > (3278) ST078898 > (3278) C14H13N3O > (3278) 239.276840209961 > (3278) > (3278) 41 > (3278) F > (3278) 11 > (3278) MyriaScreenII > (3278) http://myriascreen.com/ > (3278) c1(c(c(C)cc(n1)C)C#N)Oc1cc(N)ccc1 > (3278) 2-(3-aminophenoxy)-4,6-dimethylpyridine-3-carbonitrile > (3278) 4 > (3278) 4 > (3278) 2 > (3278) -3.67716789245605 > (3278) 2.09337735176086 > (3278) 1 > (3278) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.2700 0.0000 C 0 0 0 0 0 0 0.4300 0.2400 0.0000 C 0 0 0 0 0 0 1.2900 -0.2700 0.0000 C 0 0 0 0 0 0 1.2900 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7600 0.0000 N 0 0 0 0 0 0 0.4300 -1.7600 0.0000 O 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3100 -1.7600 0.0000 C 0 0 0 0 0 0 -1.3100 -2.7800 0.0000 C 0 0 0 0 0 0 -2.1700 -3.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2400 0.0000 C 0 0 0 0 0 0 3.0300 0.7500 0.0000 N 0 0 0 0 0 0 0.4300 1.2400 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 2.7400 0.0000 C 0 0 0 0 0 0 0.4300 3.2500 0.0000 C 0 0 0 0 0 0 1.2900 2.7400 0.0000 N 0 0 0 0 0 0 1.2900 1.7500 0.0000 C 0 0 0 0 0 0 -1.3100 0.2400 0.0000 C 0 0 0 0 0 0 -1.3100 1.2300 0.0000 O 0 0 0 0 0 0 -2.1700 1.7400 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 19 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 3 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 1 0 M END > (3279) ST078933 > (3279) C17H19N3O3 > (3279) 313.356292724609 > (3279) > (3279) 41 > (3279) G > (3279) 11 > (3279) MyriaScreenII > (3279) http://myriascreen.com/ > (3279) C=1(C(C(C#N)=C(OC1CCC)N)c1cnccc1)C(=O)OCC > (3279) ethyl 6-amino-5-cyano-2-propyl-4-(3-pyridyl)-4H-pyran-3-carboxylate > (3279) 6 > (3279) 4 > (3279) 6 > (3279) -3.91940855979919 > (3279) 1.94299805164337 > (3279) 3 > (3279) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 0.8600 -0.4500 0.0000 C 0 0 0 0 0 0 -0.0200 -0.9600 0.0000 C 0 0 0 0 0 0 -0.0200 -1.9800 0.0000 C 0 0 0 0 0 0 -0.8900 -2.4800 0.0000 C 0 0 0 0 0 0 0.8600 -2.4900 0.0000 O 0 0 0 0 0 0 1.7300 -1.9800 0.0000 C 0 0 0 0 0 0 1.7300 -0.9600 0.0000 C 0 0 0 0 0 0 2.6000 -0.4600 0.0000 C 0 0 0 0 0 0 3.4700 0.0400 0.0000 N 0 0 0 0 0 0 2.6000 -2.4800 0.0000 N 0 0 0 0 0 0 -0.8900 -0.4600 0.0000 C 0 0 0 0 0 0 -0.8900 0.5400 0.0000 O 0 0 0 0 0 0 -1.7500 -0.9600 0.0000 O 0 0 0 0 0 0 -2.6200 -0.4600 0.0000 C 0 0 0 0 0 0 -3.4700 -0.9700 0.0000 C 0 0 0 0 0 0 -2.6100 0.5100 0.0000 C 0 0 0 0 0 0 0.8600 0.4600 0.0000 C 0 0 0 0 0 0 1.7200 0.9800 0.0000 C 0 0 0 0 0 0 1.7200 2.0000 0.0000 C 0 0 0 0 0 0 0.8600 2.4900 0.0000 C 0 0 0 0 0 0 -0.0100 2.0000 0.0000 C 0 0 0 0 0 0 -0.0100 0.9800 0.0000 C 0 0 0 0 0 0 2.5900 0.4800 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 17 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 3 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 22 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (3280) ST078944 > (3280) C17H17FN2O3 > (3280) 316.332061767578 > (3280) > (3280) 41 > (3280) H > (3280) 11 > (3280) MyriaScreenII > (3280) http://myriascreen.com/ > (3280) C=1(C(c2c(cccc2)F)C(=C(N)OC1C)C#N)C(OC(C)C)=O > (3280) methylethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate > (3280) 5 > (3280) 4 > (3280) 4 > (3280) -4.24266242980957 > (3280) 3.2309787273407 > (3280) 3 > (3280) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -3.9200 -0.7100 0.0000 N 0 0 0 0 0 0 -3.9200 -1.6600 0.0000 C 0 0 0 0 0 0 -3.1000 -2.1300 0.0000 N 0 0 0 0 0 0 -2.2800 -1.6600 0.0000 C 0 0 0 0 0 0 -2.2800 -0.7100 0.0000 C 0 0 0 0 0 0 -3.1000 -0.2400 0.0000 C 0 0 0 0 0 0 -3.1000 0.7100 0.0000 S 0 0 0 0 0 0 -2.2800 1.1900 0.0000 C 0 0 0 0 0 0 -1.4600 0.7100 0.0000 C 0 0 0 0 0 0 -0.6400 1.1900 0.0000 C 0 0 0 0 0 0 0.1900 0.7100 0.0000 C 0 0 0 0 0 0 1.0100 1.1900 0.0000 C 0 0 0 0 0 0 1.0100 2.1300 0.0000 O 0 0 0 0 0 0 1.8300 0.7100 0.0000 N 0 0 0 0 0 0 2.5000 0.0400 0.0000 C 0 0 0 0 0 0 1.6800 -0.4300 0.0000 C 0 0 0 0 0 0 1.6800 -1.3800 0.0000 C 0 0 0 0 0 0 3.3200 -1.3800 0.0000 C 0 0 0 0 0 0 3.3200 -0.4300 0.0000 C 0 0 0 0 0 0 2.9700 0.8600 0.0000 C 0 0 0 0 0 0 3.9200 0.8600 0.0000 O 0 0 0 0 0 0 2.5000 1.6800 0.0000 O 0 0 0 0 0 0 -0.6400 -0.7100 0.0000 N 0 0 0 0 0 0 -0.6400 -1.6600 0.0000 C 0 0 0 0 0 0 -1.4600 -2.1300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 25 1 0 5 6 1 0 5 23 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 19 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 1 0 20 22 2 0 23 24 2 0 24 25 1 0 M END > (3281) R734004 > (3281) C16H21N5O3S > (3281) 363.440643310547 > (3281) > (3281) 42 > (3281) A > (3281) 2 > (3281) MyriaScreenII > (3281) http://myriascreen.com/ > (3281) n1cnc2c(c1SCCCCC(=O)NC1(CCCC1)C(O)=O)nc[nH]2 > (3281) 1-(5-purin-6-ylthiopentanoylamino)cyclopentanecarboxylic acid > (3281) 8 > (3281) 4 > (3281) 9 > (3281) -3.84679508209229 > (3281) 1.70518505573273 > (3281) 3 > (3281) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.0000 0.0000 N 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 N 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 O 0 0 0 0 0 0 0.0000 0.5000 0.0000 N 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 O 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 1.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 1.5000 0.0000 O 0 0 0 0 0 0 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 20 2 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 1 0 5 8 1 0 5 12 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 11 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 M END > (3282) R734012 > (3282) C11H16N4O5 > (3282) 284.272003173828 > (3282) > (3282) 42 > (3282) B > (3282) 2 > (3282) MyriaScreenII > (3282) http://myriascreen.com/ > (3282) N1C(NC(C(C1=O)(NC(C)=O)CCCCC(O)=O)=O)=N > (3282) 5-[5-(acetylamino)-2-imino-4,6-dioxo-1,3,5-trihydropyrimidin-5-yl]pentanoic ac id > (3282) 9 > (3282) 4 > (3282) 7 > (3282) -1.61886048316956 > (3282) -3.74162364006042 > (3282) 5 > (3282) 5 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.9100 -0.7200 0.0000 N 0 0 0 0 0 0 -2.9100 -1.6800 0.0000 C 0 0 0 0 0 0 -2.0800 -2.1600 0.0000 N 0 0 0 0 0 0 -1.2500 -1.6800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.7200 0.0000 C 0 0 0 0 0 0 -2.0800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0800 0.7200 0.0000 S 0 0 0 0 0 0 -1.2500 1.2000 0.0000 C 0 0 0 0 0 0 -0.4200 0.7200 0.0000 C 0 0 0 0 0 0 0.4200 1.2000 0.0000 C 0 0 0 0 0 0 1.2500 0.7200 0.0000 C 0 0 0 0 0 0 2.0800 1.2000 0.0000 C 0 0 0 0 0 0 2.0800 2.1600 0.0000 O 0 0 0 0 0 0 2.9100 0.7200 0.0000 N 0 0 0 0 0 0 0.4200 -0.7200 0.0000 N 0 0 0 0 0 0 0.4200 -1.6800 0.0000 C 0 0 0 0 0 0 -0.4200 -2.1600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 15 16 2 0 16 17 1 0 M END > (3283) R734039 > (3283) C10H13N5OS > (3283) 251.312316894531 > (3283) > (3283) 42 > (3283) C > (3283) 2 > (3283) MyriaScreenII > (3283) http://myriascreen.com/ > (3283) n1cnc2c(c1SCCCCC(=O)N)nc[nH]2 > (3283) 5-purin-6-ylthiopentanamide > (3283) 6 > (3283) 4 > (3283) 6 > (3283) -2.72708916664124 > (3283) -0.541962623596191 > (3283) 1 > (3283) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.2500 -0.7200 0.0000 N 0 0 0 0 0 0 -1.2500 -1.6800 0.0000 C 0 0 0 0 0 0 -2.0900 -2.1700 0.0000 N 0 0 0 0 0 0 -2.9200 -1.6800 0.0000 C 0 0 0 0 0 0 -2.9200 -0.7200 0.0000 C 0 0 0 0 0 0 -2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 0.7200 0.0000 S 0 0 0 0 0 0 -1.2500 1.2000 0.0000 C 0 0 0 0 0 0 -0.4200 0.7200 0.0000 C 0 0 0 0 0 0 0.4200 1.2000 0.0000 C 0 0 0 0 0 0 1.2500 0.7200 0.0000 C 0 0 0 0 0 0 2.0900 1.2000 0.0000 C 0 0 0 0 0 0 2.9200 0.7200 0.0000 O 0 0 0 0 0 0 2.0900 2.1700 0.0000 O 0 0 0 0 0 0 -4.5900 -0.7200 0.0000 N 0 0 0 0 0 0 -4.5900 -1.6800 0.0000 C 0 0 0 0 0 0 -3.7500 -2.1700 0.0000 N 0 0 0 0 0 0 -5.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (3284) R734306 > (3284) C11H14N4O2S > (3284) 266.323913574219 > (3284) > (3284) 42 > (3284) D > (3284) 2 > (3284) MyriaScreenII > (3284) http://myriascreen.com/ > (3284) n1cnc2c(c1SCCCCC(O)=O)n(cn2)C > (3284) 5-(7-methylpurin-6-ylthio)pentanoic acid > (3284) 6 > (3284) 4 > (3284) 7 > (3284) -3.4615273475647 > (3284) 1.23054361343384 > (3284) 2 > (3284) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -2.4900 -0.2400 0.0000 N 0 0 0 0 0 0 -2.4900 -1.1900 0.0000 C 0 0 0 0 0 0 -1.6600 -1.6700 0.0000 N 0 0 0 0 0 0 -0.8300 -1.1900 0.0000 C 0 0 0 0 0 0 -0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6600 0.2400 0.0000 C 0 0 0 0 0 0 -1.6600 1.1900 0.0000 S 0 0 0 0 0 0 -0.8300 1.6700 0.0000 C 0 0 0 0 0 0 0.0000 1.1900 0.0000 C 0 0 0 0 0 0 0.8300 1.6700 0.0000 C 0 0 0 0 0 0 1.6600 1.1900 0.0000 C 0 0 0 0 0 0 2.4900 1.6700 0.0000 N 0 0 0 0 0 0 0.8300 -0.2400 0.0000 N 0 0 0 0 0 0 0.8300 -1.1900 0.0000 C 0 0 0 0 0 0 0.0000 -1.6700 0.0000 N 0 0 0 0 0 0 1.8000 -0.6100 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 2 0 14 15 1 0 M END > (3285) R734314 > (3285) C9H14ClN5S > (3285) 259.762573242188 > (3285) > (3285) 42 > (3285) E > (3285) 2 > (3285) MyriaScreenII > (3285) http://myriascreen.com/ > (3285) n1cnc2c(c1SCCCCN)nc[nH]2.Cl > (3285) 4-purin-6-ylthiobutylamine, chloride > (3285) 5 > (3285) 4 > (3285) 5 > (3285) -3.10967540740967 > (3285) 0.453209698200226 > (3285) 0 > (3285) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.0900 -0.7200 0.0000 C 0 0 0 0 0 0 -2.0900 -1.6900 0.0000 C 0 0 0 0 0 0 -1.2500 -2.1700 0.0000 N 0 0 0 0 0 0 -0.4200 -1.6900 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7200 0.0000 N 0 0 0 0 0 0 -2.9200 -2.1700 0.0000 N 0 0 0 0 0 0 -3.7600 -1.6900 0.0000 C 0 0 0 0 0 0 -3.7600 -0.7200 0.0000 N 0 0 0 0 0 0 -2.9200 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9200 0.7200 0.0000 S 0 0 0 0 0 0 -2.0900 1.2100 0.0000 C 0 0 0 0 0 0 -1.2500 0.7200 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 0.7200 0.0000 C 0 0 0 0 0 0 1.2500 1.2100 0.0000 C 0 0 0 0 0 0 1.2500 2.1700 0.0000 O 0 0 0 0 0 0 2.0900 0.7200 0.0000 N 0 0 0 0 0 0 2.9200 1.2100 0.0000 C 0 0 0 0 0 0 3.7600 0.7200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 M END > (3286) R734594 > (3286) C12H17N5OS > (3286) 279.366088867188 > (3286) > (3286) 42 > (3286) F > (3286) 2 > (3286) MyriaScreenII > (3286) http://myriascreen.com/ > (3286) c12c([nH]cn2)ncnc1SCCCCC(=O)NCC > (3286) N-ethyl-5-purin-6-ylthiopentanamide > (3286) 6 > (3286) 4 > (3286) 7 > (3286) -3.19782733917236 > (3286) 9.46157947182655E-02 > (3286) 1 > (3286) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 0.9500 -1.6400 0.0000 C 0 0 0 0 0 0 0.9500 -0.7000 0.0000 C 0 0 0 0 0 0 2.5800 -0.7000 0.0000 C 0 0 0 0 0 0 2.5800 -1.6400 0.0000 C 0 0 0 0 0 0 1.7600 -2.1100 0.0000 S 0 0 0 0 0 0 0.2100 -0.1200 0.0000 C 0 0 0 0 0 0 -0.7000 -0.3300 0.0000 C 0 0 0 0 0 0 -1.1000 -1.1900 0.0000 C 0 0 0 0 0 0 -0.7000 -2.0300 0.0000 C 0 0 0 0 0 0 0.2200 -2.2300 0.0000 S 0 0 0 0 0 0 -2.0400 -1.2700 0.0000 C 0 0 0 0 0 0 -2.5800 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1800 0.3600 0.0000 C 0 0 0 0 0 0 -1.2400 0.4400 0.0000 C 0 0 0 0 0 0 0.2100 0.8200 0.0000 N 0 0 0 0 0 0 -0.6000 1.2900 0.0000 C 0 0 0 0 0 0 -0.6000 2.2300 0.0000 C 0 0 0 0 0 0 1.0300 2.2300 0.0000 N 0 0 0 0 0 0 1.0300 1.2900 0.0000 C 0 0 0 0 0 0 1.8400 0.8200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 6 1 0 3 4 2 0 4 5 1 0 6 7 1 0 6 15 1 0 7 8 2 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (3287) R734616 > (3287) C16H14N2S2 > (3287) 298.432647705078 > (3287) > (3287) 42 > (3287) G > (3287) 2 > (3287) MyriaScreenII > (3287) http://myriascreen.com/ > (3287) c12c(C(c3c(CS2)cccc3)n2ccnc2C)ccs1 > (3287) 4-(2-methylimidazolyl)-4H,9H-benzo[c]thiopheno[3,2-f]thiepin > (3287) 2 > (3287) 4 > (3287) 1 > (3287) -5.09149360656738 > (3287) 5.64798355102539 > (3287) 0 > (3287) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8300 -0.7200 0.0000 C 0 0 0 0 0 0 -0.8300 -1.6900 0.0000 C 0 0 0 0 0 0 0.0000 -2.1700 0.0000 N 0 0 0 0 0 0 0.8300 -1.6900 0.0000 C 0 0 0 0 0 0 0.8300 -0.7200 0.0000 N 0 0 0 0 0 0 -1.6700 -2.1700 0.0000 N 0 0 0 0 0 0 -2.5000 -1.6900 0.0000 C 0 0 0 0 0 0 -2.5000 -0.7200 0.0000 N 0 0 0 0 0 0 -1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 0.7200 0.0000 S 0 0 0 0 0 0 -0.8300 1.2000 0.0000 C 0 0 0 0 0 0 0.0000 0.7200 0.0000 C 0 0 0 0 0 0 0.8300 1.2000 0.0000 C 0 0 0 0 0 0 1.6700 0.7200 0.0000 C 0 0 0 0 0 0 2.5000 1.2000 0.0000 C 0 0 0 0 0 0 2.5000 2.1700 0.0000 O 0 0 0 0 0 0 3.3400 0.7200 0.0000 O 0 0 0 0 0 0 -3.3400 -2.1700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 2 0 7 8 1 0 7 18 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > (3288) R734837 > (3288) C10H13N5O2S > (3288) 267.311706542969 > (3288) > (3288) 42 > (3288) H > (3288) 2 > (3288) MyriaScreenII > (3288) http://myriascreen.com/ > (3288) c12c([nH]cn2)nc(nc1SCCCCC(=O)O)N > (3288) 5-(2-aminopurin-6-ylthio)pentanoic acid > (3288) 7 > (3288) 4 > (3288) 7 > (3288) -2.93318200111389 > (3288) 0.151442468166351 > (3288) 2 > (3288) 4 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.2500 -0.7200 0.0000 C 0 0 0 0 0 0 -1.2500 -1.6800 0.0000 C 0 0 0 0 0 0 -0.4200 -2.1600 0.0000 N 0 0 0 0 0 0 0.4200 -1.6800 0.0000 N 0 0 0 0 0 0 0.4200 -0.7200 0.0000 N 0 0 0 0 0 0 -2.0800 -2.1600 0.0000 N 0 0 0 0 0 0 -2.9100 -1.6800 0.0000 C 0 0 0 0 0 0 -2.9100 -0.7200 0.0000 N 0 0 0 0 0 0 -2.0800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0800 0.7200 0.0000 S 0 0 0 0 0 0 -1.2500 1.2000 0.0000 C 0 0 0 0 0 0 -0.4200 0.7200 0.0000 C 0 0 0 0 0 0 0.4200 1.2000 0.0000 C 0 0 0 0 0 0 1.2500 0.7200 0.0000 C 0 0 0 0 0 0 2.0800 1.2000 0.0000 C 0 0 0 0 0 0 2.0800 2.1600 0.0000 O 0 0 0 0 0 0 2.9100 0.7200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > (3289) R734845 > (3289) C9H11N5O2S > (3289) 253.28483581543 > (3289) > (3289) 42 > (3289) A > (3289) 3 > (3289) MyriaScreenII > (3289) http://myriascreen.com/ > (3289) c12c([nH]nn2)ncnc1SCCCCC(=O)O > (3289) 5-(3H-1,2,3-triazolo[4,5-e]pyrimidin-7-ylthio)pentanoic acid > (3289) 7 > (3289) 4 > (3289) 7 > (3289) -2.8925313949585 > (3289) 0.23786735534668 > (3289) 2 > (3289) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2500 -1.2000 0.0000 C 0 0 0 0 0 0 -0.4200 -1.6800 0.0000 N 0 0 0 0 0 0 0.4200 -1.2000 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 -2.6500 0.0000 C 0 0 0 0 0 0 -2.0800 -1.6800 0.0000 N 0 0 0 0 0 0 -2.9200 -1.2000 0.0000 C 0 0 0 0 0 0 -2.9200 -0.2400 0.0000 N 0 0 0 0 0 0 -2.0800 0.2400 0.0000 C 0 0 0 0 0 0 -2.0800 1.2000 0.0000 S 0 0 0 0 0 0 -1.2500 1.6900 0.0000 C 0 0 0 0 0 0 -0.4200 1.2000 0.0000 C 0 0 0 0 0 0 0.4200 1.6900 0.0000 C 0 0 0 0 0 0 1.2500 1.2000 0.0000 C 0 0 0 0 0 0 2.0800 1.6900 0.0000 C 0 0 0 0 0 0 2.0800 2.6500 0.0000 O 0 0 0 0 0 0 2.9200 1.2000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 6 1 0 4 5 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 M END > (3290) R734918 > (3290) C11H14N4O2S > (3290) 266.323913574219 > (3290) > (3290) 42 > (3290) B > (3290) 3 > (3290) MyriaScreenII > (3290) http://myriascreen.com/ > (3290) c12c(n(cn2)C)ncnc1SCCCCC(=O)O > (3290) 5-(9-methylpurin-6-ylthio)pentanoic acid > (3290) 6 > (3290) 4 > (3290) 7 > (3290) -3.39206981658936 > (3290) 0.991406321525574 > (3290) 2 > (3290) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8300 -0.7200 0.0000 C 0 0 0 0 0 0 -0.8300 -1.6800 0.0000 C 0 0 0 0 0 0 0.0000 -2.1700 0.0000 N 0 0 0 0 0 0 0.8300 -1.6800 0.0000 C 0 0 0 0 0 0 0.8300 -0.7200 0.0000 N 0 0 0 0 0 0 -1.6700 -2.1700 0.0000 N 0 0 0 0 0 0 -2.5000 -1.6800 0.0000 C 0 0 0 0 0 0 -2.5000 -0.7200 0.0000 N 0 0 0 0 0 0 -1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 0.7200 0.0000 S 0 0 0 0 0 0 -0.8300 1.2000 0.0000 C 0 0 0 0 0 0 0.0000 0.7200 0.0000 C 0 0 0 0 0 0 0.8300 1.2000 0.0000 C 0 0 0 0 0 0 1.6700 0.7200 0.0000 C 0 0 0 0 0 0 2.5000 1.2000 0.0000 C 0 0 0 0 0 0 2.5000 2.1700 0.0000 O 0 0 0 0 0 0 3.3400 0.7200 0.0000 O 0 0 0 0 0 0 -3.3400 -2.1700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 2 0 7 8 1 0 7 18 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > (3291) R734934 > (3291) C11H14N4O2S > (3291) 266.323913574219 > (3291) > (3291) 42 > (3291) C > (3291) 3 > (3291) MyriaScreenII > (3291) http://myriascreen.com/ > (3291) c12c([nH]cn2)nc(nc1SCCCCC(=O)O)C > (3291) 5-(2-methylpurin-6-ylthio)pentanoic acid > (3291) 6 > (3291) 4 > (3291) 7 > (3291) -3.2678964138031 > (3291) 0.915652334690094 > (3291) 2 > (3291) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 -1.2000 0.0000 C 0 0 0 0 0 0 0.0000 -1.6800 0.0000 N 0 0 0 0 0 0 0.8300 -1.2000 0.0000 C 0 0 0 0 0 0 0.8300 -0.2400 0.0000 N 0 0 0 0 0 0 -1.6600 -1.6800 0.0000 N 0 0 0 0 0 0 -2.4900 -1.2000 0.0000 C 0 0 0 0 0 0 -2.4900 -0.2400 0.0000 N 0 0 0 0 0 0 -1.6600 0.2400 0.0000 C 0 0 0 0 0 0 -1.6600 1.2000 0.0000 S 0 0 0 0 0 0 -0.8300 1.6800 0.0000 C 0 0 0 0 0 0 0.0000 1.2000 0.0000 C 0 0 0 0 0 0 0.8300 1.6800 0.0000 C 0 0 0 0 0 0 1.6600 1.2000 0.0000 C 0 0 0 0 0 0 1.6600 0.2400 0.0000 O 0 0 0 0 0 0 2.4900 1.6800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 M END > (3292) R734950 > (3292) C9H10N4O2S > (3292) 238.270156860352 > (3292) > (3292) 42 > (3292) D > (3292) 3 > (3292) MyriaScreenII > (3292) http://myriascreen.com/ > (3292) c12c([nH]cn2)ncnc1SCCCC(=O)O > (3292) 4-purin-6-ylthiobutanoic acid > (3292) 6 > (3292) 4 > (3292) 6 > (3292) -2.83132195472717 > (3292) 6.77437661215663E-03 > (3292) 2 > (3292) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.4500 -0.9400 0.0000 C 0 0 0 0 0 0 -2.4500 -1.8800 0.0000 C 0 0 0 0 0 0 -1.6300 -2.3600 0.0000 N 0 0 0 0 0 0 -0.8200 -1.8800 0.0000 C 0 0 0 0 0 0 -0.8200 -0.9400 0.0000 N 0 0 0 0 0 0 -3.2700 -2.3600 0.0000 N 0 0 0 0 0 0 -4.0800 -1.8800 0.0000 C 0 0 0 0 0 0 -4.0800 -0.9400 0.0000 N 0 0 0 0 0 0 -3.2700 -0.4700 0.0000 C 0 0 0 0 0 0 -3.2700 0.4700 0.0000 S 0 0 0 0 0 0 -2.4500 0.9400 0.0000 C 0 0 0 0 0 0 -1.6300 0.4700 0.0000 C 0 0 0 0 0 0 -0.8200 0.9400 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 C 0 0 0 0 0 0 0.8200 0.9400 0.0000 N 0 0 0 0 0 0 1.6300 0.4700 0.0000 C 0 0 0 0 0 0 2.4500 0.9400 0.0000 N 0 0 0 0 0 0 3.2600 0.4700 0.0000 C 0 0 0 0 0 0 4.0800 0.9400 0.0000 C 0 0 0 0 0 0 3.2600 2.3600 0.0000 C 0 0 0 0 0 0 2.4500 1.8800 0.0000 C 0 0 0 0 0 0 1.6300 -0.4700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 22 2 0 17 18 1 0 17 21 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (3293) R735035 > (3293) C14H20N6OS > (3293) 320.418640136719 > (3293) > (3293) 42 > (3293) E > (3293) 3 > (3293) MyriaScreenII > (3293) http://myriascreen.com/ > (3293) c12c([nH]cn2)ncnc1SCCCCNC(N1CCCC1)=O > (3293) N-(4-purin-6-ylthiobutyl)pyrrolidinylcarboxamide > (3293) 7 > (3293) 4 > (3293) 6 > (3293) -4.07089710235596 > (3293) 2.38854742050171 > (3293) 1 > (3293) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.8300 -0.7200 0.0000 C 0 0 0 0 0 0 -0.8300 -1.6800 0.0000 C 0 0 0 0 0 0 0.0000 -2.1600 0.0000 N 0 0 0 0 0 0 0.8300 -1.6800 0.0000 C 0 0 0 0 0 0 0.8300 -0.7200 0.0000 N 0 0 0 0 0 0 -1.6600 -2.1600 0.0000 N 0 0 0 0 0 0 -2.4900 -1.6800 0.0000 C 0 0 0 0 0 0 -2.4900 -0.7200 0.0000 N 0 0 0 0 0 0 -1.6600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6600 0.7200 0.0000 S 0 0 0 0 0 0 -0.8300 1.2000 0.0000 C 0 0 0 0 0 0 0.0000 0.7200 0.0000 C 0 0 0 0 0 0 0.8300 1.2000 0.0000 C 0 0 0 0 0 0 1.6600 0.7200 0.0000 N 0 0 0 0 0 0 2.4900 1.2000 0.0000 N 0 0 0 0 0 0 0.8300 2.1600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 2 0 14 15 1 0 M END > (3294) R735051 > (3294) C8H10N6OS > (3294) 238.273239135742 > (3294) > (3294) 42 > (3294) F > (3294) 3 > (3294) MyriaScreenII > (3294) http://myriascreen.com/ > (3294) c12c([nH]cn2)ncnc1SCCC(NN)=O > (3294) 3-purin-6-ylthiopropanohydrazide > (3294) 7 > (3294) 4 > (3294) 4 > (3294) -2.09742307662964 > (3294) -2.12513518333435 > (3294) 1 > (3294) 4 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -2.1100 -0.9700 0.0000 C 0 0 0 0 0 0 -2.1100 -1.9500 0.0000 C 0 0 0 0 0 0 -1.2600 -2.4300 0.0000 N 0 0 0 0 0 0 -0.4200 -1.9500 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 -2.9500 -2.4300 0.0000 N 0 0 0 0 0 0 -3.7900 -1.9500 0.0000 C 0 0 0 0 0 0 -3.7900 -0.9700 0.0000 N 0 0 0 0 0 0 -2.9500 -0.4900 0.0000 C 0 0 0 0 0 0 -2.9500 0.4900 0.0000 S 0 0 0 0 0 0 -2.1100 0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 0.9700 0.0000 C 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 2.1100 0.4900 0.0000 N 0 0 0 0 0 0 2.9500 0.9700 0.0000 C 0 0 0 0 0 0 3.7900 0.4900 0.0000 C 0 0 0 0 0 0 4.6300 0.9700 0.0000 C 0 0 0 0 0 0 3.7900 -0.4900 0.0000 C 0 0 0 0 0 0 2.9500 1.9400 0.0000 C 0 0 0 0 0 0 2.1100 2.4300 0.0000 O 0 0 0 0 0 0 3.7900 2.4300 0.0000 O 0 0 0 0 0 0 1.2600 1.9400 0.0000 O 0 0 0 0 0 0 -4.6300 -2.4300 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 2 0 7 8 1 0 7 25 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 24 2 0 16 17 1 0 17 18 1 0 17 21 1 0 18 19 1 0 18 20 1 0 21 22 2 0 21 23 1 0 M END > (3295) R735183 > (3295) C15H22N6O3S > (3295) 366.444305419922 > (3295) > (3295) 42 > (3295) G > (3295) 3 > (3295) MyriaScreenII > (3295) http://myriascreen.com/ > (3295) c12c([nH]cn2)nc(nc1SCCCCC(NC(C(C)C)C(=O)O)=O)N > (3295) 2-[5-(2-aminopurin-6-ylthio)pentanoylamino]-3-methylbutanoic acid > (3295) 9 > (3295) 4 > (3295) 10 > (3295) -3.50495862960815 > (3295) 0.824198365211487 > (3295) 3 > (3295) 5 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.2500 -0.7200 0.0000 C 0 0 0 0 0 0 -1.2500 -1.6800 0.0000 C 0 0 0 0 0 0 -0.4200 -2.1700 0.0000 N 0 0 0 0 0 0 0.4200 -1.6800 0.0000 C 0 0 0 0 0 0 0.4200 -0.7200 0.0000 N 0 0 0 0 0 0 1.2500 -2.1700 0.0000 C 0 0 0 0 0 0 -2.0900 -2.1700 0.0000 N 0 0 0 0 0 0 -2.9200 -1.6800 0.0000 C 0 0 0 0 0 0 -2.9200 -0.7200 0.0000 N 0 0 0 0 0 0 -2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 0.7200 0.0000 S 0 0 0 0 0 0 -1.2500 1.2000 0.0000 C 0 0 0 0 0 0 -0.4200 0.7200 0.0000 C 0 0 0 0 0 0 0.4200 1.2000 0.0000 C 0 0 0 0 0 0 1.2500 0.7200 0.0000 C 0 0 0 0 0 0 2.0800 1.2000 0.0000 C 0 0 0 0 0 0 2.9200 0.7200 0.0000 O 0 0 0 0 0 0 2.0800 2.1700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 M END > (3296) R735213 > (3296) C11H14N4O2S > (3296) 266.323913574219 > (3296) > (3296) 42 > (3296) H > (3296) 3 > (3296) MyriaScreenII > (3296) http://myriascreen.com/ > (3296) c12c([nH]c(n2)C)ncnc1SCCCCC(O)=O > (3296) 5-(8-methylpurin-6-ylthio)pentanoic acid > (3296) 6 > (3296) 4 > (3296) 7 > (3296) -3.33341240882874 > (3296) 1.14128398895264 > (3296) 2 > (3296) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.0000 0.0000 N 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 O 0 0 0 0 0 0 3.0300 1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 N 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 S 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 M END > (3297) R735507 > (3297) C9H13N3O3S > (3297) 243.286636352539 > (3297) > (3297) 42 > (3297) A > (3297) 4 > (3297) MyriaScreenII > (3297) http://myriascreen.com/ > (3297) n1c(nc(c(c1O)CCCCC(O)=O)N)S > (3297) 5-(6-amino-4-hydroxy-2-sulfanylpyrimidin-5-yl)pentanoic acid > (3297) 6 > (3297) 4 > (3297) 8 > (3297) -2.69287252426147 > (3297) 0.172459185123444 > (3297) 3 > (3297) 4 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.2500 0.0000 N 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 N 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 O 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 O 0 0 0 0 0 0 -0.4300 1.7500 0.0000 O 0 0 0 0 0 0 0.4300 -1.7500 0.0000 O 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 12 13 1 0 12 14 2 0 M END > (3298) R735566 > (3298) C9H13N3O4 > (3298) 227.22004699707 > (3298) > (3298) 42 > (3298) B > (3298) 4 > (3298) MyriaScreenII > (3298) http://myriascreen.com/ > (3298) n1c(nc(c(c1O)C(CCC)C(O)=O)O)N > (3298) 2-(2-amino-4,6-dihydroxypyrimidin-5-yl)pentanoic acid > (3298) 7 > (3298) 4 > (3298) 6 > (3298) -2.58045697212219 > (3298) 0.372042775154114 > (3298) 4 > (3298) 5 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.0000 0.0000 N 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 O 0 0 0 0 0 0 3.0300 1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 N 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 M END > (3299) R735574 > (3299) C9H13N3O4 > (3299) 227.22004699707 > (3299) > (3299) 42 > (3299) C > (3299) 4 > (3299) MyriaScreenII > (3299) http://myriascreen.com/ > (3299) n1c(nc(c(c1O)CCCCC(O)=O)N)O > (3299) 5-(6-amino-2,4-dihydroxypyrimidin-5-yl)pentanoic acid > (3299) 7 > (3299) 4 > (3299) 8 > (3299) -2.42235374450684 > (3299) -0.158673956990242 > (3299) 4 > (3299) 5 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 N 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 N 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 2.6000 -2.5000 0.0000 N 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 O 0 0 0 0 0 0 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 O 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 3 0 10 11 2 0 11 12 1 0 11 16 1 0 12 13 2 0 12 14 1 0 14 15 1 0 16 17 1 0 M END > (3300) R735949 > (3300) C11H10N4O2 > (3300) 230.226165771484 > (3300) > (3300) 42 > (3300) D > (3300) 4 > (3300) MyriaScreenII > (3300) http://myriascreen.com/ > (3300) c12c(nc(nc1N)C#N)cc(c(c2)OC)OC > (3300) 4-amino-6,7-dimethoxyquinazoline-2-carbonitrile > (3300) 6 > (3300) 4 > (3300) 2 > (3300) -2.956618309021 > (3300) 0.1506607234478 > (3300) 2 > (3300) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.0800 1.8500 0.0000 C 0 0 0 0 0 0 0.9100 2.0200 0.0000 C 0 0 0 0 0 0 1.5600 1.2500 0.0000 C 0 0 0 0 0 0 1.2200 0.3000 0.0000 C 0 0 0 0 0 0 0.2200 0.1200 0.0000 C 0 0 0 0 0 0 -0.7300 0.4700 0.0000 C 0 0 0 0 0 0 -0.6000 1.2800 0.0000 C 0 0 0 0 0 0 -1.0300 2.1900 0.0000 C 0 0 0 0 0 0 0.3900 1.4500 0.0000 C 0 0 0 0 0 0 -0.1700 0.8400 0.0000 C 0 0 0 0 0 0 -0.1200 -0.8300 0.0000 C 0 0 0 0 0 0 -0.1200 -1.8400 0.0000 N 0 0 0 0 0 0 -1.0000 -2.3400 0.0000 C 0 0 0 0 0 0 -1.0000 -3.3500 0.0000 C 0 0 0 0 0 0 -0.1200 -3.8600 0.0000 N 0 0 0 0 0 0 0.7500 -3.3500 0.0000 C 0 0 0 0 0 0 0.7500 -2.3400 0.0000 C 0 0 0 0 0 0 -0.4900 -5.2500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 5 10 1 0 5 11 1 0 6 7 1 0 7 8 1 0 7 9 1 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (3301) R737399 > (3301) C15H27ClN2 > (3301) 270.845550537109 > (3301) > (3301) 42 > (3301) E > (3301) 4 > (3301) MyriaScreenII > (3301) http://myriascreen.com/ > (3301) C12CC3CC(CC(C1)C3)(C2)CN1CCNCC1.Cl > (3301) (adamantanylmethyl)piperazine, chloride > (3301) 2 > (3301) 4 > (3301) 0 > (3301) -4.55796051025391 > (3301) 4.41308498382568 > (3301) 0 > (3301) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 N 0 0 0 0 0 0 1.7300 1.7500 0.0000 O 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 12 2 0 8 9 1 0 9 10 1 0 9 11 1 0 12 13 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (3302) R737860 > (3302) C15H21NO > (3302) 231.337875366211 > (3302) > (3302) 42 > (3302) F > (3302) 4 > (3302) MyriaScreenII > (3302) http://myriascreen.com/ > (3302) c12c(ccc(c1)/C(CC(C)C)=N\O)CCCC2 > (3302) 1-(hydroxyimino)-3-methyl-1-(2-5,6,7,8-tetrahydronaphthyl)butane > (3302) 2 > (3302) 4 > (3302) 4 > (3302) -4.6697244644165 > (3302) 5.4356255531311 > (3302) 1 > (3302) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 N 0 0 0 0 0 0 0.8700 2.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 13 17 2 0 14 15 1 0 14 16 1 0 17 18 1 0 M END > (3303) R738018 > (3303) C16H23NO > (3303) 245.364761352539 > (3303) > (3303) 42 > (3303) G > (3303) 4 > (3303) MyriaScreenII > (3303) http://myriascreen.com/ > (3303) C1CCCC(C1)c1ccc(cc1)/C(C(C)C)=N/O > (3303) 1-(4-cyclohexylphenyl)-1-(hydroxyimino)-2-methylpropane > (3303) 2 > (3303) 4 > (3303) 2 > (3303) -4.90616273880005 > (3303) 5.94951486587524 > (3303) 1 > (3303) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -2.4500 -0.7000 0.0000 S 0 0 0 0 0 0 -3.2600 -0.2300 0.0000 C 0 0 0 0 0 0 -3.2600 0.7100 0.0000 C 0 0 0 0 0 0 -1.6300 0.7100 0.0000 C 0 0 0 0 0 0 -1.6400 -0.2300 0.0000 C 0 0 0 0 0 0 -0.8200 -0.7100 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.8100 -0.7100 0.0000 N 0 0 0 0 0 0 1.6300 -0.2400 0.0000 C 0 0 0 0 0 0 2.4500 -0.7100 0.0000 S 0 0 0 0 0 0 3.2600 -0.2400 0.0000 C 0 0 0 0 0 0 1.6300 0.7100 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 11 1 0 M END > (3304) R738565 > (3304) C7H8N2S3 > (3304) 216.352005004883 > (3304) > (3304) 42 > (3304) H > (3304) 4 > (3304) MyriaScreenII > (3304) http://myriascreen.com/ > (3304) s1cccc1/C=N C(SC)=S > (3304) [((1E)-2-(2-thienyl)-1-azavinyl)amino]methylthiomethane-1-thione > (3304) 2 > (3304) 4 > (3304) 3 > (3304) -3.47972726821899 > (3304) 2.31454515457153 > (3304) 0 > (3304) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 20 0 0 0 0 0 0 0 0999 V2000 -1.9400 0.2500 0.0000 C 0 0 0 0 0 0 -1.9400 1.2600 0.0000 C 0 0 0 0 0 0 -1.0600 1.7700 0.0000 C 0 0 0 0 0 0 -0.1800 1.2600 0.0000 C 0 0 0 0 0 0 -0.1800 0.2500 0.0000 C 0 0 0 0 0 0 -0.6900 -0.6200 0.0000 C 0 0 0 0 0 0 -1.4600 -0.3600 0.0000 C 0 0 0 0 0 0 -2.4400 -0.6200 0.0000 C 0 0 0 0 0 0 -1.4600 0.6500 0.0000 C 0 0 0 0 0 0 -0.9600 -0.0100 0.0000 C 0 0 0 0 0 0 0.6900 -0.2500 0.0000 N 0 0 0 0 0 0 1.5700 0.2500 0.0000 C 0 0 0 0 0 0 2.4400 -0.2500 0.0000 C 0 0 0 0 0 0 2.4400 -1.2600 0.0000 C 0 0 0 0 0 0 1.5700 -1.7700 0.0000 C 0 0 0 0 0 0 0.6900 -1.2600 0.0000 C 0 0 0 0 0 0 -0.1800 -1.7700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 5 10 1 0 5 11 1 0 6 7 1 0 7 8 1 0 7 9 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 M END > (3305) R738654 > (3305) C15H23NO > (3305) 233.353759765625 > (3305) > (3305) 42 > (3305) A > (3305) 5 > (3305) MyriaScreenII > (3305) http://myriascreen.com/ > (3305) C12CC3CC(CC(C1)C3)(C2)N1CCCCC1=O > (3305) 1-adamantanylpiperidin-2-one > (3305) 2 > (3305) 4 > (3305) 0 > (3305) -4.44073724746704 > (3305) 4.34402990341187 > (3305) 1 > (3305) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 N 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 4.7600 -1.5000 0.0000 F 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 C 0 0 0 0 0 0 -4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.7600 0.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 18 2 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (3306) R744166 > (3306) C16H12FN3O2 > (3306) 297.288696289063 > (3306) > (3306) 42 > (3306) B > (3306) 5 > (3306) MyriaScreenII > (3306) http://myriascreen.com/ > (3306) c12c(ncn(c1=O)CC(Nc1ccc(cc1)F)=O)cccc2 > (3306) N-(4-fluorophenyl)-2-(4-oxo(3-hydroquinazolin-3-yl))acetamide > (3306) 5 > (3306) 4 > (3306) 2 > (3306) -3.67717790603638 > (3306) 1.44562566280365 > (3306) 2 > (3306) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 N 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 N 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 O 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 N 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -1.5000 0.0000 C 0 0 0 0 0 0 4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 4.7600 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.5000 0.0000 F 0 0 0 0 0 0 1.3000 -1.0000 0.0000 O 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 0.5000 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 18 2 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 M END > (3307) R744409 > (3307) C16H11F2N3O2 > (3307) 315.279174804688 > (3307) > (3307) 42 > (3307) C > (3307) 5 > (3307) MyriaScreenII > (3307) http://myriascreen.com/ > (3307) c12c(ncn(c1=O)CC(Nc1ccccc1F)=O)ccc(c2)F > (3307) 2-(6-fluoro-4-oxo(3-hydroquinazolin-3-yl))-N-(2-fluorophenyl)acetamide > (3307) 5 > (3307) 4 > (3307) 2 > (3307) -3.6186306476593 > (3307) 1.21064901351929 > (3307) 2 > (3307) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 N 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 N 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 O 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 N 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.5000 0.0000 Cl 0 0 0 0 0 0 1.7300 -1.5000 0.0000 Cl 0 0 0 0 0 0 0.8700 -1.0000 0.0000 O 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 12 18 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (3308) R744425 > (3308) C16H11Cl2N3O2 > (3308) 348.187774658203 > (3308) > (3308) 42 > (3308) D > (3308) 5 > (3308) MyriaScreenII > (3308) http://myriascreen.com/ > (3308) c12c(ncn(c1=O)CC(Nc1c(cccc1Cl)Cl)=O)cccc2 > (3308) N-(2,6-dichlorophenyl)-2-(4-oxo(3-hydroquinazolin-3-yl))acetamide > (3308) 5 > (3308) 4 > (3308) 2 > (3308) -4.06837320327759 > (3308) 2.26382493972778 > (3308) 2 > (3308) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.8700 2.0000 0.0000 N 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 N 0 0 0 0 0 0 0.8700 1.0000 0.0000 N 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 0.0000 3.5000 0.0000 O 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 Cl 0 0 0 0 0 0 0.0000 -3.5000 0.0000 Cl 0 0 0 0 0 0 -1.7300 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 16 2 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 15 1 0 12 13 2 0 12 14 1 0 M END > (3309) R745804 > (3309) C9H5Cl2N3O2 > (3309) 258.063110351563 > (3309) > (3309) 42 > (3309) E > (3309) 5 > (3309) MyriaScreenII > (3309) http://myriascreen.com/ > (3309) [nH]1c(n(ncc1=O)c1ccc(c(c1)Cl)Cl)=O > (3309) 2-(3,4-dichlorophenyl)-4H-1,2,4-triazine-3,5-dione > (3309) 5 > (3309) 4 > (3309) 0 > (3309) -3.14225840568542 > (3309) 0.821566641330719 > (3309) 2 > (3309) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 N 0 0 0 0 0 0 0.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 S 0 0 0 0 0 0 1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 N 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.7500 0.0000 S 0 0 0 0 0 0 -4.3300 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 17 18 1 0 M END > (3310) R745855 > (3310) C11H16N4OS2 > (3310) 284.406402587891 > (3310) > (3310) 42 > (3310) F > (3310) 5 > (3310) MyriaScreenII > (3310) http://myriascreen.com/ > (3310) c1(ncc(cn1)OC(=S)N1CCN(CC1)C)SC > (3310) (4-methylpiperazinyl)(2-methylthiopyrimidin-5-yloxy)methane-1-thione > (3310) 5 > (3310) 4 > (3310) 1 > (3310) -3.46605348587036 > (3310) 0.599328339099884 > (3310) 1 > (3310) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 N 0 0 0 0 0 0 -0.4300 2.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 N 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 3.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 9 10 1 0 9 16 1 0 9 22 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (3311) R745863 > (3311) C19H18N2O > (3311) 290.364807128906 > (3311) > (3311) 42 > (3311) G > (3311) 5 > (3311) MyriaScreenII > (3311) http://myriascreen.com/ > (3311) c1(cnc(nc1C)C)C(c1ccccc1)(c1ccccc1)O > (3311) (2,4-dimethylpyrimidin-5-yl)diphenylmethan-1-ol > (3311) 3 > (3311) 4 > (3311) 2 > (3311) -4.67249393463135 > (3311) 4.23844623565674 > (3311) 1 > (3311) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.0000 1.2500 0.0000 N 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 N 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 2.7500 0.0000 N 0 0 0 0 0 0 2.6000 -0.2500 0.0000 N 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -2.7500 0.0000 Cl 0 0 0 0 0 0 -1.7300 1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > (3312) R745928 > (3312) C9H8ClN5O > (3312) 237.648315429688 > (3312) > (3312) 42 > (3312) H > (3312) 5 > (3312) MyriaScreenII > (3312) http://myriascreen.com/ > (3312) n1c(nc(nc1N)N)c1c(ccc(c1)Cl)O > (3312) 2-(4,6-diamino(1,3,5-triazin-2-yl))-4-chlorophenol > (3312) 6 > (3312) 4 > (3312) 1 > (3312) -3.04128789901733 > (3312) 1.14534330368042 > (3312) 1 > (3312) 5 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 N 0 0 0 0 0 0 3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 S 0 0 0 0 0 0 4.7600 -0.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 N 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 N 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 N 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 -4.7600 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.2500 0.0000 S 0 0 0 0 0 0 0.4300 0.7500 0.0000 N 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 2.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 O 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 17 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 1 0 13 14 1 0 14 15 2 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (3313) R746118 > (3313) C13H20N6OS2 > (3313) 340.4736328125 > (3313) > (3313) 42 > (3313) A > (3313) 6 > (3313) MyriaScreenII > (3313) http://myriascreen.com/ > (3313) c1(c(nc(nc1)SC)NNC(NCC=C)=S)N1CCOCC1 > (3313) [2-(2-methylthio-5-morpholin-4-ylpyrimidin-4-yl)hydrazino](prop-2-enylamino)me thane-1-thione > (3313) 7 > (3313) 4 > (3313) 4 > (3313) -3.25885415077209 > (3313) -1.95316709578037E-02 > (3313) 1 > (3313) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 N 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 S 0 0 0 0 0 0 4.7600 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 N 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 S 0 0 0 0 0 0 0.4300 1.0000 0.0000 O 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 17 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 1 0 13 14 1 0 14 15 2 0 17 18 1 0 M END > (3314) R746126 > (3314) C10H15N5OS2 > (3314) 285.394195556641 > (3314) > (3314) 42 > (3314) B > (3314) 6 > (3314) MyriaScreenII > (3314) http://myriascreen.com/ > (3314) c1(c(nc(nc1)SC)NNC(NCC=C)=S)OC > (3314) [2-(5-methoxy-2-methylthiopyrimidin-4-yl)hydrazino](prop-2-enylamino)methane-1 -thione > (3314) 6 > (3314) 4 > (3314) 5 > (3314) -2.96508979797363 > (3314) 8.10306891798973E-02 > (3314) 1 > (3314) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 N 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 N 0 0 0 0 0 0 2.1700 1.5000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 S 0 0 0 0 0 0 4.7600 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 N 0 0 0 0 0 0 -0.4300 0.0000 0.0000 N 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 N 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 S 0 0 0 0 0 0 0.4300 1.5000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 18 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (3315) R746142 > (3315) C10H14ClN5S2 > (3315) 303.839569091797 > (3315) > (3315) 42 > (3315) C > (3315) 6 > (3315) MyriaScreenII > (3315) http://myriascreen.com/ > (3315) c1(c(nc(nc1)SC)NNC(NC(C=C)C)=S)Cl > (3315) [2-(5-chloro-2-methylthiopyrimidin-4-yl)hydrazino][(1-methylprop-2-enyl)amino] methane-1-thione > (3315) 5 > (3315) 4 > (3315) 4 > (3315) -3.3641836643219 > (3315) 1.20299160480499 > (3315) 0 > (3315) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 N 0 0 0 0 0 0 0.8700 2.5000 0.0000 O 0 0 0 0 0 0 -0.8700 2.5000 0.0000 O 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 16 1 0 3 4 2 0 3 14 1 0 4 5 1 0 4 12 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 3 0 12 13 1 0 14 15 1 0 16 17 1 0 M CHG 2 7 1 8 -1 M END > (3316) R746282 > (3316) C10H10N2O5 > (3316) 238.19987487793 > (3316) > (3316) 42 > (3316) D > (3316) 6 > (3316) MyriaScreenII > (3316) http://myriascreen.com/ > (3316) c1c(c(c(c(c1[N+]([O-])=O)C#N)OC)OC)OC > (3316) 2,3,4-trimethoxy-6-nitrobenzenecarbonitrile > (3316) 7 > (3316) 4 > (3316) 3 > (3316) -3.10153269767761 > (3316) 0.758167505264282 > (3316) 5 > (3316) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 23 0 0 0 0 0 0 0 0999 V2000 -4.7600 0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.7500 0.0000 N 0 0 0 0 0 0 -2.1600 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 N 0 0 0 0 0 0 -0.4300 1.2500 0.0000 N 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 N 0 0 0 0 0 0 2.1600 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 4.7600 1.2500 0.0000 C 0 0 0 0 0 0 5.6300 0.7500 0.0000 C 0 0 0 0 0 0 5.6300 -0.2500 0.0000 C 0 0 0 0 0 0 4.7600 -0.7500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 2.1600 -2.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 S 0 0 0 0 0 0 -2.1600 2.2500 0.0000 S 0 0 0 0 0 0 -4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 24 2 0 2 3 1 0 3 4 1 0 4 5 1 0 4 23 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 22 2 0 8 9 1 0 9 10 1 0 9 21 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (3317) R746436 > (3317) C18H36N4S2 > (3317) 372.642791748047 > (3317) > (3317) 42 > (3317) E > (3317) 6 > (3317) MyriaScreenII > (3317) http://myriascreen.com/ > (3317) C(CNC(NNC(NC(CCCCCCCCCCC)C)=S)=S)=C > (3317) (2-{[(methyldodecyl)amino]thioxomethyl}hydrazino)(prop-2-enylamino)methane-1-t hione > (3317) 4 > (3317) 4 > (3317) 14 > (3317) -5.05084657669067 > (3317) 5.18568134307861 > (3317) 0 > (3317) 4 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 S 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 N 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 O 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 1 0 2 8 2 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 2 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (3318) R746789 > (3318) C9H17N3OS > (3318) 215.319595336914 > (3318) > (3318) 42 > (3318) F > (3318) 6 > (3318) MyriaScreenII > (3318) http://myriascreen.com/ > (3318) N(C(NC(C=C)C)=S)N1CCOCC1 > (3318) [(1-methylprop-2-enyl)amino](morpholin-4-ylamino)methane-1-thione > (3318) 4 > (3318) 4 > (3318) 2 > (3318) -2.99982666969299 > (3318) 0.664045393466949 > (3318) 1 > (3318) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 13 0 0 0 0 0 0 0 0999 V2000 1.3000 -0.5200 0.0000 N 0 0 0 0 0 0 2.1700 -0.0200 0.0000 C 0 0 0 0 0 0 3.0300 -0.5200 0.0000 N 0 0 0 0 0 0 2.1700 0.9800 0.0000 N 0 0 0 0 0 0 0.4300 -0.0200 0.0000 C 0 0 0 0 0 0 0.4300 0.9800 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5200 0.0000 N 0 0 0 0 0 0 -1.3000 -0.0200 0.0000 N 0 0 0 0 0 0 -1.3000 0.9800 0.0000 C 0 0 0 0 0 0 -2.1700 1.4800 0.0000 C 0 0 0 0 0 0 -3.0300 0.9800 0.0000 S 0 0 0 0 0 0 -3.0300 -0.0200 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5200 0.0000 C 0 0 0 0 0 0 1.3000 -1.4800 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 4 2 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (3319) R746800 > (3319) C6H15ClN6S > (3319) 238.744247436523 > (3319) > (3319) 42 > (3319) G > (3319) 6 > (3319) MyriaScreenII > (3319) http://myriascreen.com/ > (3319) N(C(N)=N)C(=N)NN1CCSCC1.Cl > (3319) amino[imino(1,4-thiazaperhydroin-4-ylamino)methyl]carboxamidine, chloride > (3319) 6 > (3319) 3 > (3319) 0 > (3319) -2.2847843170166 > (3319) -0.772097170352936 > (3319) 0 > (3319) 6 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.5000 0.0000 N 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 N 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 S 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 S 0 0 0 0 0 0 -2.6000 0.0000 0.0000 N 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 1 0 5 6 1 0 6 7 2 0 9 10 2 0 9 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (3320) R746819 > (3320) C10H18N4S2 > (3320) 258.411865234375 > (3320) > (3320) 42 > (3320) H > (3320) 6 > (3320) MyriaScreenII > (3320) http://myriascreen.com/ > (3320) N(NC(NCC=C)=S)C(=S)N1CCCCC1 > (3320) piperidyl{2-[(prop-2-enylamino)thioxomethyl]hydrazino}methane-1-thione > (3320) 4 > (3320) 4 > (3320) 3 > (3320) -3.24970960617065 > (3320) 1.15728187561035 > (3320) 0 > (3320) 3 $$$$ 12131116032D http://www.chemnavigator.com 36 39 0 0 0 0 0 0 0 0999 V2000 0.0500 -0.9100 0.0000 C 0 0 0 0 0 0 -0.7600 -1.3900 0.0000 C 0 0 0 0 0 0 -0.7600 -2.3400 0.0000 C 0 0 0 0 0 0 0.0500 -2.8100 0.0000 N 0 0 0 0 0 0 0.8800 -2.3400 0.0000 C 0 0 0 0 0 0 0.8800 -1.3900 0.0000 C 0 0 0 0 0 0 1.7300 -0.9000 0.0000 C 0 0 0 0 0 0 2.5300 -1.3800 0.0000 N 0 0 0 0 0 0 3.3800 -0.8800 0.0000 C 0 0 0 0 0 0 4.2300 -1.3700 0.0000 C 0 0 0 0 0 0 5.0700 -0.8800 0.0000 C 0 0 0 0 0 0 5.0700 0.1000 0.0000 C 0 0 0 0 0 0 4.2200 0.5900 0.0000 C 0 0 0 0 0 0 3.3700 0.0900 0.0000 C 0 0 0 0 0 0 4.2300 -2.3700 0.0000 O 0 0 0 0 0 0 5.0900 -2.8700 0.0000 C 0 0 0 0 0 0 1.7300 0.0400 0.0000 O 0 0 0 0 0 0 1.7300 -2.8100 0.0000 C 0 0 0 0 0 0 -1.5800 -2.8100 0.0000 C 0 0 0 0 0 0 -2.3900 -2.3400 0.0000 C 0 0 0 0 0 0 -2.3900 -1.3900 0.0000 C 0 0 0 0 0 0 -1.5800 -0.9100 0.0000 C 0 0 0 0 0 0 -1.5800 0.0400 0.0000 O 0 0 0 0 0 0 -3.3600 -2.6000 0.0000 C 0 0 0 0 0 0 -2.8900 -3.2000 0.0000 C 0 0 0 0 0 0 0.0500 1.2900 0.0000 C 0 0 0 0 0 0 0.8900 1.7600 0.0000 C 0 0 0 0 0 0 0.8900 2.7000 0.0000 C 0 0 0 0 0 0 0.0500 3.2000 0.0000 C 0 0 0 0 0 0 -0.7900 2.7200 0.0000 C 0 0 0 0 0 0 -0.7900 1.7700 0.0000 C 0 0 0 0 0 0 1.7400 1.2500 0.0000 O 0 0 0 0 0 0 2.6100 1.7400 0.0000 C 0 0 0 0 0 0 3.4700 1.2400 0.0000 C 0 0 0 0 0 0 4.3400 1.7200 0.0000 C 0 0 0 0 0 0 5.2000 1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 26 1 0 2 3 2 0 2 22 1 0 3 4 1 0 3 19 1 0 4 5 1 0 5 6 2 0 5 18 1 0 6 7 1 0 7 8 1 0 7 17 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 19 20 1 0 20 21 1 0 20 24 1 0 20 25 1 0 21 22 1 0 22 23 2 0 26 27 1 0 26 31 2 0 27 28 2 0 27 32 1 0 28 29 1 0 29 30 2 0 30 31 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 M END > (3321) ST079071 > (3321) C30H36N2O4 > (3321) 488.626922607422 > (3321) > (3321) 42 > (3321) A > (3321) 7 > (3321) MyriaScreenII > (3321) http://myriascreen.com/ > (3321) C=12C(c3c(cccc3)OCCCC)C(=C(C)NC1CC(C)(C)CC2=O)C(Nc1c(cccc1)OC)=O > (3321) [4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo(3-1,4,6,7,8-pentahydroquinolyl)]-N-( 2-methoxyphenyl)carboxamide > (3321) 6 > (3321) 3 > (3321) 7 > (3321) -6.55579996109009 > (3321) 7.8163480758667 > (3321) 4 > (3321) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -1.2900 -0.8800 0.0000 C 0 0 0 0 0 0 -2.1300 -1.3600 0.0000 C 0 0 0 0 0 0 -2.1300 -2.3300 0.0000 C 0 0 0 0 0 0 -1.2900 -2.8200 0.0000 N 0 0 0 0 0 0 -0.4500 -2.3300 0.0000 C 0 0 0 0 0 0 -0.4500 -1.3600 0.0000 C 0 0 0 0 0 0 0.4200 -0.8800 0.0000 C 0 0 0 0 0 0 1.2300 -1.3600 0.0000 O 0 0 0 0 0 0 2.0900 -0.8800 0.0000 C 0 0 0 0 0 0 2.9500 -1.3700 0.0000 C 0 0 0 0 0 0 3.8100 -0.8800 0.0000 C 0 0 0 0 0 0 3.8200 0.0900 0.0000 C 0 0 0 0 0 0 2.9700 0.6000 0.0000 C 0 0 0 0 0 0 2.1000 0.1000 0.0000 C 0 0 0 0 0 0 0.4200 0.1100 0.0000 O 0 0 0 0 0 0 0.4200 -2.8400 0.0000 C 0 0 0 0 0 0 -2.9600 -2.8200 0.0000 C 0 0 0 0 0 0 -3.8200 -2.3300 0.0000 C 0 0 0 0 0 0 -3.8200 -1.3600 0.0000 C 0 0 0 0 0 0 -2.9600 -0.8800 0.0000 C 0 0 0 0 0 0 -2.9600 0.1100 0.0000 O 0 0 0 0 0 0 -1.2900 0.9100 0.0000 C 0 0 0 0 0 0 -2.1300 1.4000 0.0000 C 0 0 0 0 0 0 -2.1300 2.3500 0.0000 C 0 0 0 0 0 0 -1.2900 2.8400 0.0000 C 0 0 0 0 0 0 -0.4500 2.3500 0.0000 C 0 0 0 0 0 0 -0.4500 1.4000 0.0000 C 0 0 0 0 0 0 -2.9800 0.9300 0.0000 O 0 0 0 0 0 0 -3.7900 1.4600 0.0000 C 0 0 0 0 0 0 -4.6700 0.9900 0.0000 C 0 0 0 0 0 0 -5.5000 1.5000 0.0000 C 0 0 0 0 0 0 -6.3600 1.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 1 0 2 3 2 0 2 20 1 0 3 4 1 0 3 17 1 0 4 5 1 0 5 6 2 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 2 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 22 23 1 0 22 27 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 M END > (3322) ST079088 > (3322) C27H35NO4 > (3322) 437.579254150391 > (3322) > (3322) 42 > (3322) B > (3322) 7 > (3322) MyriaScreenII > (3322) http://myriascreen.com/ > (3322) C=12C(c3c(cccc3)OCCCC)C(=C(C)NC1CCCC2=O)C(OC1CCCCC1)=O > (3322) cyclohexyl 4-(2-butoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-c arboxylate > (3322) 5 > (3322) 3 > (3322) 8 > (3322) -6.28352117538452 > (3322) 7.44461250305176 > (3322) 4 > (3322) 1 $$$$ 12131116032D http://www.chemnavigator.com 35 38 0 0 0 0 0 0 0 0999 V2000 -2.9800 -1.5700 0.0000 C 0 0 0 0 0 0 -2.1000 -1.0700 0.0000 C 0 0 0 0 0 0 -1.2400 -1.5700 0.0000 C 0 0 0 0 0 0 -1.2400 -2.5700 0.0000 C 0 0 0 0 0 0 -2.1000 -3.0700 0.0000 N 0 0 0 0 0 0 -2.9800 -2.5700 0.0000 C 0 0 0 0 0 0 -3.8400 -3.0700 0.0000 C 0 0 0 0 0 0 -4.7000 -2.5700 0.0000 C 0 0 0 0 0 0 -4.7000 -1.5700 0.0000 C 0 0 0 0 0 0 -3.8400 -1.0700 0.0000 C 0 0 0 0 0 0 -3.8400 -0.0600 0.0000 O 0 0 0 0 0 0 -5.2100 -3.4300 0.0000 C 0 0 0 0 0 0 -5.6700 -2.8300 0.0000 C 0 0 0 0 0 0 -0.3600 -3.0800 0.0000 C 0 0 0 0 0 0 -0.3600 -1.0600 0.0000 C 0 0 0 0 0 0 0.5000 -1.5600 0.0000 O 0 0 0 0 0 0 1.3600 -1.0600 0.0000 C 0 0 0 0 0 0 2.2300 -1.5500 0.0000 C 0 0 0 0 0 0 3.0800 -1.0500 0.0000 C 0 0 0 0 0 0 3.9400 -1.5400 0.0000 C 0 0 0 0 0 0 3.9500 -2.5400 0.0000 C 0 0 0 0 0 0 3.0800 -3.0400 0.0000 C 0 0 0 0 0 0 2.2200 -2.5500 0.0000 C 0 0 0 0 0 0 4.8100 -3.0400 0.0000 O 0 0 0 0 0 0 5.6700 -2.5400 0.0000 C 0 0 0 0 0 0 -0.3700 -0.0600 0.0000 O 0 0 0 0 0 0 -2.1000 -0.0600 0.0000 C 0 0 0 0 0 0 -2.9700 0.4400 0.0000 C 0 0 0 0 0 0 -2.9700 1.4400 0.0000 C 0 0 0 0 0 0 -2.1000 1.9400 0.0000 C 0 0 0 0 0 0 -1.2300 1.4400 0.0000 C 0 0 0 0 0 0 -1.2300 0.4400 0.0000 C 0 0 0 0 0 0 -2.1000 2.9400 0.0000 N 0 0 0 0 0 0 -2.9600 3.4300 0.0000 C 0 0 0 0 0 0 -1.2400 3.4300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 1 0 2 27 1 0 3 4 2 0 3 15 1 0 4 5 1 0 4 14 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 12 1 0 8 13 1 0 9 10 1 0 10 11 2 0 15 16 1 0 15 26 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 24 25 1 0 27 28 2 0 27 32 1 0 28 29 1 0 29 30 2 0 30 31 1 0 30 33 1 0 31 32 2 0 33 34 1 0 33 35 1 0 M END > (3323) ST079089 > (3323) C29H34N2O4 > (3323) 474.600036621094 > (3323) > (3323) 42 > (3323) C > (3323) 7 > (3323) MyriaScreenII > (3323) http://myriascreen.com/ > (3323) C=12C(C(=C(C)NC1CC(C)(C)CC2=O)C(OCc1ccc(OC)cc1)=O)c1ccc(N(C)C)cc1 > (3323) (4-methoxyphenyl)methyl 4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4, 6,7,8-pentahydroquinoline-3-carboxylate > (3323) 6 > (3323) 3 > (3323) 3 > (3323) -6.35991430282593 > (3323) 6.99052381515503 > (3323) 4 > (3323) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 35 0 0 0 0 0 0 0 0999 V2000 -2.4900 -1.2400 0.0000 C 0 0 0 0 0 0 -1.6500 -0.7600 0.0000 C 0 0 0 0 0 0 -1.6500 1.0300 0.0000 C 0 0 0 0 0 0 -2.5000 1.5300 0.0000 C 0 0 0 0 0 0 -2.5000 2.4800 0.0000 C 0 0 0 0 0 0 -1.6500 2.9700 0.0000 C 0 0 0 0 0 0 -0.8100 2.4800 0.0000 C 0 0 0 0 0 0 -0.8100 1.5300 0.0000 C 0 0 0 0 0 0 -3.3500 1.0500 0.0000 O 0 0 0 0 0 0 -4.1700 1.5900 0.0000 C 0 0 0 0 0 0 -5.0400 1.1200 0.0000 C 0 0 0 0 0 0 -5.8700 1.6300 0.0000 C 0 0 0 0 0 0 -6.7400 1.1700 0.0000 C 0 0 0 0 0 0 -0.8000 -1.2400 0.0000 C 0 0 0 0 0 0 -0.8000 -2.2200 0.0000 C 0 0 0 0 0 0 -1.6500 -2.7100 0.0000 N 0 0 0 0 0 0 -2.4900 -2.2200 0.0000 C 0 0 0 0 0 0 -3.3200 -2.7100 0.0000 C 0 0 0 0 0 0 -4.1900 -2.2200 0.0000 C 0 0 0 0 0 0 -4.1900 -1.2400 0.0000 C 0 0 0 0 0 0 -3.3200 -0.7600 0.0000 C 0 0 0 0 0 0 -3.3200 0.2400 0.0000 O 0 0 0 0 0 0 -5.1200 -2.4000 0.0000 C 0 0 0 0 0 0 -4.8000 -2.9700 0.0000 C 0 0 0 0 0 0 0.0700 -2.7300 0.0000 C 0 0 0 0 0 0 0.0700 -0.7600 0.0000 C 0 0 0 0 0 0 0.8800 -1.2400 0.0000 O 0 0 0 0 0 0 1.7400 -0.7600 0.0000 C 0 0 0 0 0 0 2.5900 -1.2400 0.0000 C 0 0 0 0 0 0 3.4400 -0.7600 0.0000 C 0 0 0 0 0 0 4.2800 -1.2400 0.0000 C 0 0 0 0 0 0 5.1200 -0.7600 0.0000 C 0 0 0 0 0 0 0.0700 0.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 21 1 0 2 3 1 0 2 14 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 2 0 14 26 1 0 15 16 1 0 15 25 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 23 1 0 19 24 1 0 20 21 1 0 21 22 2 0 26 27 1 0 26 33 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 M END > (3324) ST079098 > (3324) C28H39NO4 > (3324) 453.622009277344 > (3324) > (3324) 42 > (3324) D > (3324) 7 > (3324) MyriaScreenII > (3324) http://myriascreen.com/ > (3324) C=12C(c3c(cccc3)OCCCC)C(=C(C)NC1CC(C)(C)CC2=O)C(OCCCCC)=O > (3324) pentyl 4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline- 3-carboxylate > (3324) 5 > (3324) 3 > (3324) 11 > (3324) -6.65194892883301 > (3324) 8.29120254516602 > (3324) 4 > (3324) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8600 -1.0000 0.0000 C 0 0 0 0 0 0 0.8600 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 N 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5100 0.0000 O 0 0 0 0 0 0 -3.4700 -2.5100 0.0000 C 0 0 0 0 0 0 -3.4600 -3.5000 0.0000 C 0 0 0 0 0 0 -4.3200 -4.0000 0.0000 C 0 0 0 0 0 0 -5.1900 -3.5000 0.0000 C 0 0 0 0 0 0 -5.1900 -2.5100 0.0000 C 0 0 0 0 0 0 -4.3300 -2.0100 0.0000 C 0 0 0 0 0 0 1.7400 -2.5100 0.0000 C 0 0 0 0 0 0 1.7400 -0.4900 0.0000 C 0 0 0 0 0 0 2.6000 -0.9900 0.0000 O 0 0 0 0 0 0 3.4600 -0.4900 0.0000 C 0 0 0 0 0 0 4.3300 -0.9800 0.0000 C 0 0 0 0 0 0 5.1900 -0.4900 0.0000 C 0 0 0 0 0 0 4.3300 -1.9800 0.0000 C 0 0 0 0 0 0 1.7400 0.5100 0.0000 O 0 0 0 0 0 0 0.0000 0.5100 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0100 0.0000 C 0 0 0 0 0 0 0.0000 2.5100 0.0000 C 0 0 0 0 0 0 0.8600 2.0100 0.0000 C 0 0 0 0 0 0 0.8600 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 3.5000 0.0000 N 0 0 0 0 0 0 0.8600 4.0000 0.0000 C 0 0 0 0 0 0 -0.8700 4.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 1 0 2 26 1 0 3 4 2 0 3 19 1 0 4 5 1 0 4 18 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 2 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 19 25 2 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 26 27 1 0 26 31 2 0 27 28 2 0 28 29 1 0 29 30 2 0 29 32 1 0 30 31 1 0 32 33 1 0 32 34 1 0 M END > (3325) ST079115 > (3325) C29H34N2O3 > (3325) 458.600646972656 > (3325) > (3325) 42 > (3325) E > (3325) 7 > (3325) MyriaScreenII > (3325) http://myriascreen.com/ > (3325) C=12C(C(=C(C)NC1CC(c1ccccc1)CC2=O)C(OCC(C)C)=O)c1ccc(N(C)C)cc1 > (3325) 2-methylpropyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-1,4,6,7,8-p entahydroquinoline-3-carboxylate > (3325) 5 > (3325) 3 > (3325) 4 > (3325) -6.50085592269897 > (3325) 7.57051181793213 > (3325) 3 > (3325) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -1.6800 -0.3200 0.0000 C 0 0 0 0 0 0 -2.5400 -0.8200 0.0000 C 0 0 0 0 0 0 -2.5400 -1.8300 0.0000 C 0 0 0 0 0 0 -1.6800 -2.3300 0.0000 N 0 0 0 0 0 0 -0.8100 -1.8300 0.0000 C 0 0 0 0 0 0 -0.8100 -0.8200 0.0000 C 0 0 0 0 0 0 0.0600 -0.3100 0.0000 C 0 0 0 0 0 0 0.9300 -0.8200 0.0000 O 0 0 0 0 0 0 1.7900 -0.3100 0.0000 C 0 0 0 0 0 0 2.6600 -0.8100 0.0000 C 0 0 0 0 0 0 3.5200 -0.3000 0.0000 C 0 0 0 0 0 0 4.3800 -0.7900 0.0000 C 0 0 0 0 0 0 5.2400 -0.2800 0.0000 C 0 0 0 0 0 0 5.2300 0.7100 0.0000 C 0 0 0 0 0 0 4.3600 1.2100 0.0000 C 0 0 0 0 0 0 3.5000 0.7000 0.0000 C 0 0 0 0 0 0 0.0600 0.6900 0.0000 O 0 0 0 0 0 0 0.0600 -2.3400 0.0000 C 0 0 0 0 0 0 -3.4100 -2.3300 0.0000 C 0 0 0 0 0 0 -4.2700 -1.8300 0.0000 C 0 0 0 0 0 0 -4.2700 -0.8200 0.0000 C 0 0 0 0 0 0 -3.4100 -0.3200 0.0000 C 0 0 0 0 0 0 -3.4100 0.6800 0.0000 O 0 0 0 0 0 0 -5.2400 -2.0800 0.0000 C 0 0 0 0 0 0 -4.7800 -2.6800 0.0000 C 0 0 0 0 0 0 -1.6800 0.6800 0.0000 C 0 0 0 0 0 0 -0.8200 1.1800 0.0000 C 0 0 0 0 0 0 -0.8200 2.1800 0.0000 C 0 0 0 0 0 0 -1.6800 2.6800 0.0000 C 0 0 0 0 0 0 -2.5500 2.1800 0.0000 C 0 0 0 0 0 0 -2.5500 1.1800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 26 1 0 2 3 2 0 2 22 1 0 3 4 1 0 3 19 1 0 4 5 1 0 5 6 2 0 5 18 1 0 6 7 1 0 7 8 1 0 7 17 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 19 20 1 0 20 21 1 0 20 24 1 0 20 25 1 0 21 22 1 0 22 23 2 0 26 27 1 0 26 31 2 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 M END > (3326) ST079116 > (3326) C26H28N2O3 > (3326) 416.519989013672 > (3326) > (3326) 42 > (3326) F > (3326) 7 > (3326) MyriaScreenII > (3326) http://myriascreen.com/ > (3326) C=12C(C(=C(C)NC1CC(C)(C)CC2=O)C(OCCc1ccccc1)=O)c1ccccn1 > (3326) 2-phenylethyl 2,7,7-trimethyl-5-oxo-4-(2-pyridyl)-1,4,6,7,8-pentahydroquinolin e-3-carboxylate > (3326) 5 > (3326) 4 > (3326) 5 > (3326) -5.54768133163452 > (3326) 5.22649431228638 > (3326) 3 > (3326) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 21 0 0 0 0 0 0 0 0999 V2000 -0.7400 0.0000 0.0000 C 0 0 0 0 0 0 -1.2400 0.8600 0.0000 N 0 0 0 0 0 0 -2.2400 0.8600 0.0000 C 0 0 0 0 0 0 -2.7400 -0.0100 0.0000 N 0 0 0 0 0 0 -2.2300 -0.8800 0.0000 C 0 0 0 0 0 0 -1.2300 -0.8700 0.0000 N 0 0 0 0 0 0 -2.7400 -1.7300 0.0000 N 0 0 0 0 0 0 -3.7400 -1.7300 0.0000 C 0 0 0 0 0 0 -2.2400 -2.6000 0.0000 C 0 0 0 0 0 0 -2.7500 1.7300 0.0000 N 0 0 0 0 0 0 -2.2600 2.6000 0.0000 C 0 0 0 0 0 0 -3.7500 1.7200 0.0000 C 0 0 0 0 0 0 0.2600 0.0000 0.0000 N 0 0 0 0 0 0 0.7500 -0.8600 0.0000 C 0 0 0 0 0 0 1.2500 -1.7300 0.0000 N 0 0 0 0 0 0 0.7500 0.8700 0.0000 C 0 0 0 0 0 0 1.7600 0.8700 0.0000 C 0 0 0 0 0 0 2.2500 1.7400 0.0000 O 0 0 0 0 0 0 2.2500 0.0100 0.0000 O 0 0 0 0 0 0 3.2500 0.0100 0.0000 C 0 0 0 0 0 0 3.7500 -0.8600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 10 11 1 0 10 12 1 0 13 14 1 0 13 16 1 0 14 15 3 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 M END > (3327) ST079191 > (3327) C12H19N7O2 > (3327) 293.328826904297 > (3327) > (3327) 42 > (3327) G > (3327) 7 > (3327) MyriaScreenII > (3327) http://myriascreen.com/ > (3327) c1(nc(N(C)C)nc(n1)N(C)C)N(C#N)CC(=O)OCC > (3327) ethyl 2-{[4,6-bis(dimethylamino)(1,3,5-triazin-2-yl)]cyanoamino}acetate > (3327) 9 > (3327) 4 > (3327) 4 > (3327) -3.59517431259155 > (3327) 0.768280267715454 > (3327) 2 > (3327) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 0.8500 -0.9900 0.0000 C 0 0 0 0 0 0 0.8500 0.0100 0.0000 N 0 0 0 0 0 0 -0.0100 0.5000 0.0000 C 0 0 0 0 0 0 -0.8600 0.0100 0.0000 N 0 0 0 0 0 0 -0.8600 -0.9900 0.0000 C 0 0 0 0 0 0 -0.0100 -1.4900 0.0000 N 0 0 0 0 0 0 -1.7500 -1.5100 0.0000 O 0 0 0 0 0 0 -2.6000 -1.0100 0.0000 C 0 0 0 0 0 0 -0.0100 1.5000 0.0000 N 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -1.7500 2.5000 0.0000 N 0 0 0 0 0 0 1.7300 -1.4900 0.0000 N 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 9 10 1 0 10 11 3 0 12 13 1 0 12 14 1 0 M END > (3328) ST079194 > (3328) C7H10N6O > (3328) 194.196243286133 > (3328) > (3328) 42 > (3328) H > (3328) 7 > (3328) MyriaScreenII > (3328) http://myriascreen.com/ > (3328) c1(nc(NC#N)nc(n1)OC)N(C)C > (3328) amino[6-(dimethylamino)-4-methoxy(1,3,5-triazin-2-yl)]carbonitrile > (3328) 7 > (3328) 4 > (3328) 1 > (3328) -2.50592732429504 > (3328) -0.829242885112762 > (3328) 1 > (3328) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 N 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 N 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 N 0 0 0 0 0 0 0.8700 0.2500 0.0000 N 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 N 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 3 0 10 11 1 0 11 12 1 0 M END > (3329) ST079200 > (3329) C7H13N5 > (3329) 167.213912963867 > (3329) > (3329) 42 > (3329) A > (3329) 8 > (3329) MyriaScreenII > (3329) http://myriascreen.com/ > (3329) C1N(C(=NCN1CCC)N)C#N > (3329) 6-amino-3-propyl-2H,4H-1,3,5-triazinecarbonitrile > (3329) 5 > (3329) 4 > (3329) 2 > (3329) -2.60230803489685 > (3329) -0.182547703385353 > (3329) 0 > (3329) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 1.7400 -1.5000 0.0000 N 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 2.5900 -3.0100 0.0000 C 0 0 0 0 0 0 3.4600 -2.5100 0.0000 O 0 0 0 0 0 0 3.4600 -1.5100 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8800 -1.0100 0.0000 C 0 0 0 0 0 0 0.0100 -1.5100 0.0000 N 0 0 0 0 0 0 -0.8600 -1.0100 0.0000 C 0 0 0 0 0 0 -0.8600 0.0000 0.0000 N 0 0 0 0 0 0 0.0100 0.4900 0.0000 C 0 0 0 0 0 0 0.8800 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0.8600 2.0100 0.0000 C 0 0 0 0 0 0 1.7200 1.5100 0.0000 C 0 0 0 0 0 0 1.7100 0.5100 0.0000 O 0 0 0 0 0 0 2.5800 2.0100 0.0000 O 0 0 0 0 0 0 3.4400 1.5100 0.0000 C 0 0 0 0 0 0 0.8500 3.0100 0.0000 C 0 0 0 0 0 0 -0.8700 2.0100 0.0000 C 0 0 0 0 0 0 -1.7400 1.5100 0.0000 N 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 N 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 7 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 22 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 20 1 0 14 15 1 0 14 19 1 0 15 16 2 0 15 17 1 0 17 18 1 0 20 21 3 0 22 23 1 0 23 24 1 0 M END > (3330) ST079204 > (3330) C14H21N7O3 > (3330) 335.366119384766 > (3330) > (3330) 42 > (3330) B > (3330) 8 > (3330) MyriaScreenII > (3330) http://myriascreen.com/ > (3330) N1(CCOCC1)c1nc(nc(n1)N(C(C(=O)OC)C)C#N)NCC > (3330) methyl 2-{cyano[6-(ethylamino)-4-morpholin-4-yl(1,3,5-triazin-2-yl)]amino}prop anoate > (3330) 10 > (3330) 4 > (3330) 4 > (3330) -3.27161860466003 > (3330) -0.624585509300232 > (3330) 3 > (3330) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 -0.9300 -2.5400 0.0000 C 0 0 0 0 0 0 -0.9300 -3.5100 0.0000 C 0 0 0 0 0 0 -0.0900 -4.0000 0.0000 C 0 0 0 0 0 0 -1.7700 -3.9700 0.0000 N 0 0 0 0 0 0 -2.6100 -3.5100 0.0000 C 0 0 0 0 0 0 -2.6100 -2.5400 0.0000 C 0 0 0 0 0 0 -1.7700 -2.0800 0.0000 C 0 0 0 0 0 0 -1.7700 -0.4100 0.0000 C 0 0 0 0 0 0 -0.9500 0.0900 0.0000 C 0 0 0 0 0 0 -0.9500 1.0400 0.0000 C 0 0 0 0 0 0 -1.7700 1.5400 0.0000 C 0 0 0 0 0 0 -2.6400 1.0400 0.0000 C 0 0 0 0 0 0 -2.6400 0.0900 0.0000 C 0 0 0 0 0 0 -1.7600 2.5400 0.0000 N 0 0 0 0 0 0 -0.8800 3.0400 0.0000 C 0 0 0 0 0 0 -0.8600 4.0500 0.0000 C 0 0 0 0 0 0 -2.6400 3.0500 0.0000 C 0 0 0 0 0 0 -2.6200 4.0700 0.0000 C 0 0 0 0 0 0 -3.4200 -2.0800 0.0000 C 0 0 0 0 0 0 -4.2600 -2.5400 0.0000 C 0 0 0 0 0 0 -4.2600 -3.5100 0.0000 C 0 0 0 0 0 0 -3.4200 -3.9700 0.0000 C 0 0 0 0 0 0 -3.4200 -1.1100 0.0000 O 0 0 0 0 0 0 -0.0900 -2.0500 0.0000 C 0 0 0 0 0 0 -0.0900 -1.1100 0.0000 O 0 0 0 0 0 0 0.7400 -2.5400 0.0000 O 0 0 0 0 0 0 1.6200 -2.0400 0.0000 C 0 0 0 0 0 0 2.5000 -2.5400 0.0000 C 0 0 0 0 0 0 3.3800 -2.0400 0.0000 C 0 0 0 0 0 0 4.2600 -2.5500 0.0000 C 0 0 0 0 0 0 4.2400 -3.5700 0.0000 C 0 0 0 0 0 0 3.3700 -4.0700 0.0000 C 0 0 0 0 0 0 2.4900 -3.5500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 24 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 22 1 0 6 7 1 0 6 19 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 33 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 M END > (3331) ST079218 > (3331) C28H32N2O3 > (3331) 444.573760986328 > (3331) > (3331) 42 > (3331) C > (3331) 8 > (3331) MyriaScreenII > (3331) http://myriascreen.com/ > (3331) C1(=C(NC2=C(C1c1ccc(cc1)N(CC)CC)C(=O)CCC2)C)C(OCc1ccccc1)=O > (3331) phenylmethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-1,4,6,7,8-pentahydroqui noline-3-carboxylate > (3331) 5 > (3331) 3 > (3331) 5 > (3331) -6.23102712631226 > (3331) 6.93994188308716 > (3331) 3 > (3331) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -4.3000 -3.1500 0.0000 C 0 0 0 0 0 0 -3.4300 -3.6100 0.0000 O 0 0 0 0 0 0 -2.5900 -3.0900 0.0000 C 0 0 0 0 0 0 -2.5900 -2.1200 0.0000 C 0 0 0 0 0 0 -1.7800 -1.6600 0.0000 C 0 0 0 0 0 0 -0.9600 -2.1200 0.0000 C 0 0 0 0 0 0 -0.9600 -3.0900 0.0000 C 0 0 0 0 0 0 -1.7800 -3.5500 0.0000 C 0 0 0 0 0 0 -0.0200 -1.6400 0.0000 N 0 0 0 0 0 0 0.9300 -2.1200 0.0000 C 0 0 0 0 0 0 1.7600 -1.6900 0.0000 C 0 0 0 0 0 0 1.7600 -0.7400 0.0000 C 0 0 0 0 0 0 0.9100 -0.2600 0.0000 C 0 0 0 0 0 0 2.5800 -0.2600 0.0000 N 0 0 0 0 0 0 3.4200 -0.7400 0.0000 C 0 0 0 0 0 0 3.4200 -1.6900 0.0000 C 0 0 0 0 0 0 4.3000 -0.2800 0.0000 C 0 0 0 0 0 0 2.5800 0.6400 0.0000 C 0 0 0 0 0 0 1.7300 1.1400 0.0000 C 0 0 0 0 0 0 1.7300 2.1500 0.0000 C 0 0 0 0 0 0 2.5800 2.6300 0.0000 C 0 0 0 0 0 0 3.4400 2.1500 0.0000 C 0 0 0 0 0 0 3.4400 1.1400 0.0000 C 0 0 0 0 0 0 2.5800 3.6100 0.0000 I 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (3332) ST079225 > (3332) C20H19IN2O > (3332) 430.288208007813 > (3332) > (3332) 42 > (3332) D > (3332) 8 > (3332) MyriaScreenII > (3332) http://myriascreen.com/ > (3332) COc1ccc(/N=C\c2c(n(c(c2)C)c2ccc(cc2)I)C)cc1 > (3332) 4-{(1E)-2-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-1-azavinyl}-1-methoxybenz ene > (3332) 3 > (3332) 3 > (3332) 1 > (3332) -5.94383764266968 > (3332) 7.28957939147949 > (3332) 1 > (3332) 0 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 -0.6700 0.6400 0.0000 C 0 0 0 0 0 0 -1.6800 0.5700 0.0000 N 0 0 0 0 0 0 -2.2500 -0.2500 0.0000 C 0 0 0 0 0 0 -1.9600 -1.1900 0.0000 C 0 0 0 0 0 0 -1.0400 -1.5800 0.0000 O 0 0 0 0 0 0 -0.1600 -1.0900 0.0000 C 0 0 0 0 0 0 -0.0100 -0.0900 0.0000 C 0 0 0 0 0 0 0.9400 0.2600 0.0000 C 0 0 0 0 0 0 1.0900 1.2500 0.0000 N 0 0 0 0 0 0 2.0200 1.5700 0.0000 O 0 0 0 0 0 0 0.3300 1.8800 0.0000 O 0 0 0 0 0 0 1.7100 -0.3700 0.0000 C 0 0 0 0 0 0 1.5400 -1.3700 0.0000 C 0 0 0 0 0 0 0.6000 -1.7100 0.0000 C 0 0 0 0 0 0 2.3500 -2.0100 0.0000 O 0 0 0 0 0 0 3.2900 -1.6500 0.0000 C 0 0 0 0 0 0 3.4400 -0.6600 0.0000 C 0 0 0 0 0 0 4.3900 -0.3000 0.0000 C 0 0 0 0 0 0 5.1600 -0.9200 0.0000 C 0 0 0 0 0 0 5.0200 -1.9200 0.0000 C 0 0 0 0 0 0 4.0600 -2.2700 0.0000 C 0 0 0 0 0 0 -2.6600 -1.9200 0.0000 C 0 0 0 0 0 0 -3.6200 -1.6800 0.0000 C 0 0 0 0 0 0 -3.9200 -0.7700 0.0000 C 0 0 0 0 0 0 -3.2200 -0.0200 0.0000 C 0 0 0 0 0 0 -2.1900 1.4200 0.0000 C 0 0 0 0 0 0 -1.7300 2.2900 0.0000 C 0 0 0 0 0 0 -0.7200 2.3100 0.0000 C 0 0 0 0 0 0 -0.2500 3.1900 0.0000 C 0 0 0 0 0 0 -0.7800 4.0400 0.0000 C 0 0 0 0 0 0 -1.7600 4.0100 0.0000 C 0 0 0 0 0 0 -2.2500 3.1200 0.0000 C 0 0 0 0 0 0 0.7500 3.2100 0.0000 C 0 0 0 0 0 0 -0.2900 1.6000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 34 2 0 2 3 1 0 2 26 1 0 3 4 1 0 3 25 2 0 4 5 1 0 4 22 2 0 5 6 1 0 6 7 1 0 6 14 2 0 7 8 2 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 2 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 22 23 1 0 23 24 2 0 24 25 1 0 26 27 1 0 27 28 2 0 27 32 1 0 28 29 1 0 29 30 2 0 29 33 1 0 30 31 1 0 31 32 2 0 M CHG 2 9 1 10 -1 M END > (3333) ST079233 > (3333) C27H20N2O5 > (3333) 452.466278076172 > (3333) > (3333) 42 > (3333) E > (3333) 8 > (3333) MyriaScreenII > (3333) http://myriascreen.com/ > (3333) C1(N(c2c(cccc2)Oc2c1c([N+]([O-])=O)cc(c2)Oc1ccccc1)Cc1cc(C)ccc1)=O > (3333) 10-[(3-methylphenyl)methyl]-1-nitro-3-phenoxydibenzo[b,f]1,4-oxazaperhydroepin -11-one > (3333) 7 > (3333) 3 > (3333) 3 > (3333) -6.10683012008667 > (3333) 6.67015981674194 > (3333) 5 > (3333) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 O 0 0 0 0 0 0 1.7300 1.0000 0.0000 O 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 2 0 M END > (3334) ST079297 > (3334) C10H12O2 > (3334) 164.204086303711 > (3334) > (3334) 42 > (3334) F > (3334) 8 > (3334) MyriaScreenII > (3334) http://myriascreen.com/ > (3334) c1(ccc(cc1)C(C(O)=O)C)C > (3334) 2-(4-methylphenyl)propanoic acid > (3334) 2 > (3334) 4 > (3334) 2 > (3334) -3.4168221950531 > (3334) 2.72928929328918 > (3334) 2 > (3334) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.2900 0.5000 0.0000 C 0 0 0 0 0 0 1.2900 1.5000 0.0000 O 0 0 0 0 0 0 2.1600 0.0100 0.0000 N 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4400 -1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 0.5000 0.0000 Cl 0 0 0 0 0 0 1.3000 -1.5000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 2 0 2 4 1 0 5 6 1 0 5 11 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > (3335) ST079299 > (3335) C7H7ClN2O > (3335) 170.598159790039 > (3335) > (3335) 42 > (3335) G > (3335) 8 > (3335) MyriaScreenII > (3335) http://myriascreen.com/ > (3335) c1(C(=O)N)c(ccc(c1)Cl)N > (3335) 2-amino-5-chlorobenzamide > (3335) 3 > (3335) 4 > (3335) 1 > (3335) -2.66969895362854 > (3335) 0.692509889602661 > (3335) 1 > (3335) 4 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -0.5000 1.3000 0.0000 C 0 0 0 0 0 0 -1.0000 0.4300 0.0000 C 0 0 0 0 0 0 -2.0000 0.4300 0.0000 O 0 0 0 0 0 0 -0.5000 -0.4300 0.0000 C 0 0 0 0 0 0 -1.0000 -1.3000 0.0000 S 0 0 0 0 0 0 -0.5000 -2.1600 0.0000 C 0 0 0 0 0 0 -1.0000 -3.0300 0.0000 N 0 0 0 0 0 0 -1.0000 2.1600 0.0000 C 0 0 0 0 0 0 -0.5000 3.0300 0.0000 C 0 0 0 0 0 0 0.5000 3.0300 0.0000 C 0 0 0 0 0 0 1.0000 2.1600 0.0000 C 0 0 0 0 0 0 0.5000 1.3000 0.0000 C 0 0 0 0 0 0 2.0000 2.1600 0.0000 O 0 0 0 0 0 0 2.5000 3.0300 0.0000 C 0 0 0 0 0 0 -2.0000 2.1600 0.0000 O 0 0 0 0 0 0 -2.5000 1.3000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 12 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 3 0 8 9 2 0 8 15 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 15 16 1 0 M END > (3336) ST079428 > (3336) C11H11NO3S > (3336) 237.279281616211 > (3336) > (3336) 42 > (3336) H > (3336) 8 > (3336) MyriaScreenII > (3336) http://myriascreen.com/ > (3336) c1(C(=O)CSC#N)c(ccc(c1)OC)OC > (3336) [2-(2,5-dimethoxyphenyl)-2-oxoethyl]thiocarbonitrile > (3336) 4 > (3336) 4 > (3336) 5 > (3336) -3.41026139259338 > (3336) 1.34959030151367 > (3336) 3 > (3336) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -0.7500 1.7300 0.0000 C 0 0 0 0 0 0 0.2500 1.7300 0.0000 C 0 0 0 0 0 0 0.7500 0.8700 0.0000 N 0 0 0 0 0 0 1.7500 0.8700 0.0000 C 0 0 0 0 0 0 2.2500 0.0000 0.0000 C 0 0 0 0 0 0 1.7500 -0.8600 0.0000 C 0 0 0 0 0 0 2.2500 -1.7300 0.0000 N 0 0 0 0 0 0 1.7500 -2.6000 0.0000 C 0 0 0 0 0 0 1.2500 -3.4700 0.0000 C 0 0 0 0 0 0 0.8900 -2.1000 0.0000 C 0 0 0 0 0 0 2.6100 -3.1000 0.0000 C 0 0 0 0 0 0 0.7500 -0.8600 0.0000 O 0 0 0 0 0 0 3.2500 0.0000 0.0000 C 0 0 0 0 0 0 3.7500 0.8700 0.0000 C 0 0 0 0 0 0 3.2500 1.7300 0.0000 C 0 0 0 0 0 0 2.2500 1.7300 0.0000 C 0 0 0 0 0 0 0.7500 2.6000 0.0000 O 0 0 0 0 0 0 -1.2500 0.8700 0.0000 C 0 0 0 0 0 0 -2.2500 0.8700 0.0000 C 0 0 0 0 0 0 -2.7500 1.7300 0.0000 C 0 0 0 0 0 0 -2.2500 2.6000 0.0000 C 0 0 0 0 0 0 -1.2500 2.6000 0.0000 C 0 0 0 0 0 0 -2.7500 3.4700 0.0000 F 0 0 0 0 0 0 -3.7500 1.7300 0.0000 F 0 0 0 0 0 0 -0.7500 0.0000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 22 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 13 1 0 6 7 1 0 6 12 2 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 1 0 18 25 1 0 19 20 2 0 20 21 1 0 20 24 1 0 21 22 2 0 21 23 1 0 M END > (3337) ST079443 > (3337) C18H17ClF2N2O2 > (3337) 366.794769287109 > (3337) > (3337) 42 > (3337) A > (3337) 9 > (3337) MyriaScreenII > (3337) http://myriascreen.com/ > (3337) c1(C(Nc2c(C(NC(C)(C)C)=O)cccc2)=O)c(cc(c(c1)F)F)Cl > (3337) N-{2-[N-(tert-butyl)carbamoyl]phenyl}(2-chloro-4,5-difluorophenyl)carboxamide > (3337) 4 > (3337) 4 > (3337) 2 > (3337) -4.75200843811035 > (3337) 4.67593050003052 > (3337) 2 > (3337) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.5000 0.4300 0.0000 C 0 0 0 0 0 0 -1.0000 -0.4300 0.0000 C 0 0 0 0 0 0 -0.5000 -1.3000 0.0000 O 0 0 0 0 0 0 -1.0000 -2.1700 0.0000 C 0 0 0 0 0 0 -2.0000 -0.4300 0.0000 O 0 0 0 0 0 0 -1.0000 1.3000 0.0000 C 0 0 0 0 0 0 -0.5000 2.1700 0.0000 C 0 0 0 0 0 0 0.5000 2.1700 0.0000 C 0 0 0 0 0 0 1.0000 1.3000 0.0000 C 0 0 0 0 0 0 0.5000 0.4300 0.0000 C 0 0 0 0 0 0 2.0000 1.3000 0.0000 I 0 0 0 0 0 0 -2.0000 1.3000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 1 0 2 5 2 0 3 4 1 0 6 7 1 0 6 12 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > (3338) ST079449 > (3338) C8H8INO2 > (3338) 277.0615234375 > (3338) > (3338) 42 > (3338) B > (3338) 9 > (3338) MyriaScreenII > (3338) http://myriascreen.com/ > (3338) c1(C(=O)OC)c(ccc(c1)I)N > (3338) methyl 2-amino-5-iodobenzoate > (3338) 3 > (3338) 4 > (3338) 2 > (3338) -3.8184769153595 > (3338) 3.34442400932312 > (3338) 2 > (3338) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -3.8200 1.8400 0.0000 C 0 0 0 0 0 0 -3.8200 0.8400 0.0000 C 0 0 0 0 0 0 -2.9600 0.3400 0.0000 C 0 0 0 0 0 0 -2.0900 0.8400 0.0000 C 0 0 0 0 0 0 -2.0900 1.8500 0.0000 C 0 0 0 0 0 0 -2.9600 2.3400 0.0000 C 0 0 0 0 0 0 -1.2200 0.3400 0.0000 C 0 0 0 0 0 0 -1.2200 -0.6600 0.0000 O 0 0 0 0 0 0 -0.3600 0.8400 0.0000 C 0 0 0 0 0 0 0.5100 0.3400 0.0000 C 0 0 0 0 0 0 1.3800 0.8500 0.0000 N 0 0 0 0 0 0 2.2400 0.3500 0.0000 C 0 0 0 0 0 0 2.2400 -0.6500 0.0000 C 0 0 0 0 0 0 3.1100 -1.1500 0.0000 C 0 0 0 0 0 0 3.9700 -0.6500 0.0000 C 0 0 0 0 0 0 3.9700 0.3600 0.0000 C 0 0 0 0 0 0 3.1000 0.8500 0.0000 C 0 0 0 0 0 0 4.8400 -1.1400 0.0000 N 0 0 0 0 0 0 4.9500 -2.1400 0.0000 C 0 0 0 0 0 0 5.9300 -2.3400 0.0000 N 0 0 0 0 0 0 6.4200 -1.4700 0.0000 C 0 0 0 0 0 0 5.7500 -0.7300 0.0000 C 0 0 0 0 0 0 3.1000 -2.1400 0.0000 Cl 0 0 0 0 0 0 -4.6900 2.3400 0.0000 O 0 0 0 0 0 0 -5.5600 1.8400 0.0000 C 0 0 0 0 0 0 -5.5600 0.8400 0.0000 C 0 0 0 0 0 0 -6.4200 0.3400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 23 1 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 18 22 1 0 19 20 2 0 20 21 1 0 21 22 2 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (3339) ST079493 > (3339) C21H22ClN3O2 > (3339) 383.877410888672 > (3339) > (3339) 42 > (3339) C > (3339) 9 > (3339) MyriaScreenII > (3339) http://myriascreen.com/ > (3339) c1(ccc(cc1)C(=O)CCNc1cc(c(cc1)n1cncc1)Cl)OCCC > (3339) 3-[(3-chloro-4-imidazolylphenyl)amino]-1-(4-propoxyphenyl)propan-1-one > (3339) 5 > (3339) 4 > (3339) 5 > (3339) -5.27607297897339 > (3339) 5.08194208145142 > (3339) 2 > (3339) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -3.8200 1.3400 0.0000 C 0 0 0 0 0 0 -3.8200 0.3400 0.0000 C 0 0 0 0 0 0 -2.9500 -0.1600 0.0000 C 0 0 0 0 0 0 -2.0900 0.3400 0.0000 C 0 0 0 0 0 0 -2.0900 1.3500 0.0000 C 0 0 0 0 0 0 -2.9600 1.8400 0.0000 C 0 0 0 0 0 0 -1.2200 -0.1600 0.0000 C 0 0 0 0 0 0 -1.2200 -1.1600 0.0000 O 0 0 0 0 0 0 -0.3500 0.3400 0.0000 C 0 0 0 0 0 0 0.5100 -0.1600 0.0000 C 0 0 0 0 0 0 1.3800 0.3500 0.0000 N 0 0 0 0 0 0 2.2500 -0.1500 0.0000 C 0 0 0 0 0 0 2.2500 -1.1500 0.0000 C 0 0 0 0 0 0 3.1100 -1.6500 0.0000 C 0 0 0 0 0 0 3.9800 -1.1500 0.0000 C 0 0 0 0 0 0 3.9700 -0.1400 0.0000 C 0 0 0 0 0 0 3.1100 0.3500 0.0000 C 0 0 0 0 0 0 3.1000 1.3500 0.0000 O 0 0 0 0 0 0 2.2300 1.8400 0.0000 C 0 0 0 0 0 0 4.8400 -1.6400 0.0000 N 0 0 0 0 0 0 4.9500 -2.6400 0.0000 C 0 0 0 0 0 0 5.9300 -2.8400 0.0000 N 0 0 0 0 0 0 6.4200 -1.9700 0.0000 N 0 0 0 0 0 0 5.7500 -1.2300 0.0000 N 0 0 0 0 0 0 -4.6900 1.8400 0.0000 O 0 0 0 0 0 0 -5.5600 1.3400 0.0000 C 0 0 0 0 0 0 -6.4200 1.8400 0.0000 C 0 0 0 0 0 0 -6.4200 2.8400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 20 1 0 16 17 2 0 17 18 1 0 18 19 1 0 20 21 1 0 20 24 1 0 21 22 2 0 22 23 1 0 23 24 2 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (3340) ST079513 > (3340) C20H23N5O3 > (3340) 381.434509277344 > (3340) > (3340) 42 > (3340) D > (3340) 9 > (3340) MyriaScreenII > (3340) http://myriascreen.com/ > (3340) c1(ccc(cc1)C(=O)CCNc1ccc(cc1OC)n1cnnn1)OCCC > (3340) 3-[(2-methoxy-4-(1,2,3,4-tetraazolyl)phenyl)amino]-1-(4-propoxyphenyl)propan-1 -one > (3340) 8 > (3340) 4 > (3340) 6 > (3340) -4.8938512802124 > (3340) 3.94470453262329 > (3340) 3 > (3340) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.4400 0.7400 0.0000 C 0 0 0 0 0 0 -0.4400 -0.2600 0.0000 C 0 0 0 0 0 0 0.4300 -0.7700 0.0000 C 0 0 0 0 0 0 1.3100 -0.2600 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 2.1600 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.7600 0.0000 O 0 0 0 0 0 0 2.1600 2.2500 0.0000 O 0 0 0 0 0 0 -1.3000 -0.7600 0.0000 C 0 0 0 0 0 0 -2.1600 -0.2600 0.0000 C 0 0 0 0 0 0 -3.0200 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7400 0.0000 C 0 0 0 0 0 0 -2.1700 -2.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 10 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 2 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (3341) ST079665 > (3341) C13H16O2 > (3341) 204.268844604492 > (3341) > (3341) 42 > (3341) E > (3341) 9 > (3341) MyriaScreenII > (3341) http://myriascreen.com/ > (3341) c1cc(ccc1C1CCCCC1)C(O)=O > (3341) 4-cyclohexylbenzoic acid > (3341) 2 > (3341) 4 > (3341) 1 > (3341) -4.23054265975952 > (3341) 4.77300596237183 > (3341) 2 > (3341) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -0.7700 0.0000 0.0000 C 0 0 0 0 0 0 -1.2800 -0.8700 0.0000 C 0 0 0 0 0 0 -2.2800 -0.8700 0.0000 C 0 0 0 0 0 0 -2.7800 0.0000 0.0000 C 0 0 0 0 0 0 -2.2700 0.8700 0.0000 C 0 0 0 0 0 0 -1.2700 0.8700 0.0000 C 0 0 0 0 0 0 -0.7800 1.7300 0.0000 C 0 0 0 0 0 0 -3.7800 0.0000 0.0000 C 0 0 0 0 0 0 -0.8000 -1.7300 0.0000 C 0 0 0 0 0 0 0.2200 0.0000 0.0000 N 0 0 0 0 0 0 0.7300 -0.8700 0.0000 C 0 0 0 0 0 0 1.7300 -0.8700 0.0000 C 0 0 0 0 0 0 2.2400 0.0000 0.0000 N 0 0 0 0 0 0 1.7600 0.8400 0.0000 C 0 0 0 0 0 0 2.2400 1.6800 0.0000 C 0 0 0 0 0 0 3.2000 0.0000 0.0000 C 0 0 0 0 0 0 3.7800 0.9200 0.0000 C 0 0 0 0 0 0 0.2200 -1.7300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 10 11 1 0 11 12 1 0 11 18 2 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 M END > (3342) ST079722 > (3342) C15H24N2O > (3342) 248.368438720703 > (3342) HCl > (3342) 42 > (3342) F > (3342) 9 > (3342) MyriaScreenII > (3342) http://myriascreen.com/ > (3342) c1(NC(=O)CN(CC)CC)c(cc(cc1C)C)C > (3342) 2-(diethylamino)-N-(2,4,6-trimethylphenyl)acetamide > (3342) 3 > (3342) 4 > (3342) 3 > (3342) -4.09027433395386 > (3342) 3.08293533325195 > (3342) 1 > (3342) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 1.2700 2.4400 0.0000 C 0 0 0 0 0 0 1.2700 1.4600 0.0000 C 0 0 0 0 0 0 0.4200 0.9800 0.0000 N 0 0 0 0 0 0 -0.4200 1.4600 0.0000 C 0 0 0 0 0 0 -0.4200 2.4400 0.0000 C 0 0 0 0 0 0 -1.2700 2.9300 0.0000 C 0 0 0 0 0 0 -2.1100 2.4400 0.0000 C 0 0 0 0 0 0 -2.1100 1.4600 0.0000 C 0 0 0 0 0 0 -1.2700 0.9800 0.0000 C 0 0 0 0 0 0 -2.9600 2.9300 0.0000 Br 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4600 0.0000 O 0 0 0 0 0 0 -1.2700 0.0000 0.0000 C 0 0 0 0 0 0 -2.1100 -0.4900 0.0000 N 0 0 0 0 0 0 -2.1100 -1.4600 0.0000 C 0 0 0 0 0 0 -2.9600 -1.9500 0.0000 C 0 0 0 0 0 0 -2.9600 -2.9300 0.0000 C 0 0 0 0 0 0 -2.1100 -3.4200 0.0000 C 0 0 0 0 0 0 -1.2700 -2.9300 0.0000 C 0 0 0 0 0 0 -1.2700 -1.9500 0.0000 C 0 0 0 0 0 0 -3.8000 -1.4600 0.0000 Cl 0 0 0 0 0 0 2.1100 0.9800 0.0000 C 0 0 0 0 0 0 2.9600 1.4600 0.0000 C 0 0 0 0 0 0 2.9600 2.4400 0.0000 C 0 0 0 0 0 0 2.1100 2.9300 0.0000 C 0 0 0 0 0 0 3.8000 2.9300 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 22 1 0 18 19 2 0 19 20 1 0 20 21 2 0 23 24 2 0 24 25 1 0 25 26 2 0 25 27 1 0 M END > (3343) ST080231 > (3343) C21H17Br2ClN2O > (3343) 508.639556884766 > (3343) > (3343) 42 > (3343) G > (3343) 9 > (3343) MyriaScreenII > (3343) http://myriascreen.com/ > (3343) c12c(n(c3c2cc(cc3)Br)CC(O)CNc2c(cccc2)Cl)ccc(c1)Br > (3343) 1-(3,6-dibromocarbazol-9-yl)-3-[(2-chlorophenyl)amino]propan-2-ol > (3343) 3 > (3343) 2 > (3343) 4 > (3343) -6.24388408660889 > (3343) 7.92497873306274 > (3343) 1 > (3343) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -2.0000 0.0000 O 0 0 0 0 0 0 -1.7300 -3.0000 0.0000 Br 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 O 0 0 0 0 0 0 2.6000 1.5000 0.0000 O 0 0 0 0 0 0 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -3.0000 0.0000 Br 0 0 0 0 0 0 3.4600 -2.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 25 2 0 2 3 2 0 2 22 1 0 3 4 1 0 3 13 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 11 1 0 9 10 2 0 13 14 1 0 13 21 2 0 14 15 1 0 14 18 2 0 15 16 2 0 15 17 1 0 18 19 1 0 19 20 2 0 20 21 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 27 2 0 25 26 1 0 M END > (3344) ST080583 > (3344) C20H10Br2O5 > (3344) 490.104400634766 > (3344) > (3344) 42 > (3344) H > (3344) 9 > (3344) MyriaScreenII > (3344) http://myriascreen.com/ > (3344) c12c(c(c3ccc(c(c3o1)Br)O)c1c(C(=O)O)cccc1)ccc(c2Br)=O > (3344) 2-(4,5-dibromo-6-hydroxy-3-oxoxanthen-9-yl)benzoic acid > (3344) 5 > (3344) 4 > (3344) 4 > (3344) -4.9450101852417 > (3344) 5.03229188919067 > (3344) 5 > (3344) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8600 0.5000 0.0000 C 0 0 0 0 0 0 -0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0.8600 2.5000 0.0000 O 0 0 0 0 0 0 -0.8700 2.5000 0.0000 O 0 0 0 0 0 0 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 1 0 M END > (3345) ST080859 > (3345) C8H8O3 > (3345) 152.149719238281 > (3345) > (3345) 42 > (3345) A > (3345) 10 > (3345) MyriaScreenII > (3345) http://myriascreen.com/ > (3345) c1c(ccc(OC)c1)C(O)=O > (3345) 4-methoxybenzoic acid > (3345) 3 > (3345) 4 > (3345) 1 > (3345) -3.04569458961487 > (3345) 1.96026468276978 > (3345) 3 > (3345) 1 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 0.3600 0.0100 0.0000 C 0 0 0 0 0 0 0.8800 0.8700 0.0000 C 0 0 0 0 0 0 1.8800 0.8600 0.0000 C 0 0 0 0 0 0 2.3700 -0.0100 0.0000 N 0 0 0 0 0 0 1.8600 -0.8700 0.0000 C 0 0 0 0 0 0 0.8600 -0.8600 0.0000 C 0 0 0 0 0 0 -0.6400 0.0100 0.0000 O 0 0 0 0 0 0 -1.5000 0.5100 0.0000 C 0 0 0 0 0 0 -2.3700 0.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 7 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 M END > (3346) ST080891 > (3346) C7H15NO > (3346) 129.202239990234 > (3346) HCl > (3346) 42 > (3346) B > (3346) 10 > (3346) MyriaScreenII > (3346) http://myriascreen.com/ > (3346) C1(CCNCC1)OCC > (3346) 4-ethoxypiperidine > (3346) 2 > (3346) 4 > (3346) 2 > (3346) -2.70676112174988 > (3346) 0.571508824825287 > (3346) 1 > (3346) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.7500 0.0000 C 0 0 0 0 0 0 0.8600 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8600 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8500 -0.7400 0.0000 O 0 0 0 0 0 0 -1.7200 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2600 0.0000 C 0 0 0 0 0 0 -3.4600 0.7600 0.0000 C 0 0 0 0 0 0 -4.3200 0.2500 0.0000 C 0 0 0 0 0 0 -4.3200 -0.7500 0.0000 N 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7200 -2.2500 0.0000 O 0 0 0 0 0 0 2.5900 1.2500 0.0000 C 0 0 0 0 0 0 3.4500 0.7500 0.0000 C 0 0 0 0 0 0 3.4500 -0.2500 0.0000 C 0 0 0 0 0 0 2.5900 -0.7500 0.0000 O 0 0 0 0 0 0 4.3200 1.2400 0.0000 Cl 0 0 0 0 0 0 2.5900 2.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 15 2 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 16 17 1 0 16 21 2 0 17 18 2 0 17 20 1 0 18 19 1 0 M END > (3347) ST080893 > (3347) C15H8ClNO4 > (3347) 301.685546875 > (3347) > (3347) 42 > (3347) C > (3347) 10 > (3347) MyriaScreenII > (3347) http://myriascreen.com/ > (3347) c12c(ccc(c1)OC(c1cccnc1)=O)c(c(Cl)co2)=O > (3347) 3-chloro-4-oxochromen-7-yl pyridine-3-carboxylate > (3347) 5 > (3347) 4 > (3347) 3 > (3347) -3.83249187469482 > (3347) 1.93251764774323 > (3347) 4 > (3347) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 2.1400 2.3200 0.0000 C 0 0 0 0 0 0 3.0800 2.0500 0.0000 C 0 0 0 0 0 0 3.3400 1.0900 0.0000 C 0 0 0 0 0 0 2.6500 0.3900 0.0000 C 0 0 0 0 0 0 1.6900 0.6600 0.0000 C 0 0 0 0 0 0 1.4400 1.6200 0.0000 C 0 0 0 0 0 0 2.9000 -0.5700 0.0000 O 0 0 0 0 0 0 2.2000 -1.2800 0.0000 C 0 0 0 0 0 0 1.2200 -1.0200 0.0000 N 0 0 0 0 0 0 0.5300 -1.7400 0.0000 C 0 0 0 0 0 0 0.7900 -2.6800 0.0000 N 0 0 0 0 0 0 1.7600 -2.9400 0.0000 C 0 0 0 0 0 0 2.4500 -2.2500 0.0000 C 0 0 0 0 0 0 2.0200 -3.9500 0.0000 C 0 0 0 0 0 0 -0.4800 -1.5200 0.0000 S 0 0 0 0 0 0 -1.1300 -2.2900 0.0000 C 0 0 0 0 0 0 -2.1000 -2.1000 0.0000 C 0 0 0 0 0 0 -2.4700 -1.1600 0.0000 C 0 0 0 0 0 0 -1.8200 -0.3700 0.0000 C 0 0 0 0 0 0 -2.1400 0.5700 0.0000 C 0 0 0 0 0 0 -3.1500 0.7900 0.0000 C 0 0 0 0 0 0 -3.8100 -0.0100 0.0000 C 0 0 0 0 0 0 -3.4400 -0.9800 0.0000 C 0 0 0 0 0 0 -2.7600 -2.8600 0.0000 O 0 0 0 0 0 0 3.8100 2.7200 0.0000 C 0 0 0 0 0 0 3.5700 3.6800 0.0000 C 0 0 0 0 0 0 2.6200 3.9500 0.0000 C 0 0 0 0 0 0 1.9300 3.2600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 24 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (3348) ST080920 > (3348) C23H18N2O2S > (3348) 386.474212646484 > (3348) > (3348) 42 > (3348) D > (3348) 10 > (3348) MyriaScreenII > (3348) http://myriascreen.com/ > (3348) c12c(cc(Oc3nc(nc(c3)C)SCC(c3ccccc3)=O)cc1)cccc2 > (3348) 2-(4-methyl-6-(2-naphthyloxy)pyrimidin-2-ylthio)-1-phenylethan-1-one > (3348) 4 > (3348) 4 > (3348) 5 > (3348) -5.37477779388428 > (3348) 4.83851671218872 > (3348) 2 > (3348) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.2800 0.9700 0.0000 C 0 0 0 0 0 0 -2.1500 1.4700 0.0000 C 0 0 0 0 0 0 -1.9400 2.4400 0.0000 C 0 0 0 0 0 0 -0.9400 2.5500 0.0000 C 0 0 0 0 0 0 -0.5400 1.6400 0.0000 N 0 0 0 0 0 0 0.4400 1.4300 0.0000 C 0 0 0 0 0 0 0.7500 0.4700 0.0000 C 0 0 0 0 0 0 1.7300 0.2600 0.0000 N 0 0 0 0 0 0 2.0400 -0.6800 0.0000 C 0 0 0 0 0 0 3.0100 -0.8800 0.0000 C 0 0 0 0 0 0 1.3700 -1.4200 0.0000 C 0 0 0 0 0 0 0.0800 -0.2600 0.0000 O 0 0 0 0 0 0 -3.0100 0.9600 0.0000 C 0 0 0 0 0 0 -3.0100 -0.0400 0.0000 C 0 0 0 0 0 0 -2.1500 -0.5400 0.0000 C 0 0 0 0 0 0 -1.2700 -0.0400 0.0000 C 0 0 0 0 0 0 -2.1500 -1.5500 0.0000 C 0 0 0 0 0 0 -2.1500 -2.5500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 1 0 9 10 1 0 9 11 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 3 0 M END > (3349) ST080943 > (3349) C14H15N3O > (3349) 241.292724609375 > (3349) > (3349) 42 > (3349) E > (3349) 10 > (3349) MyriaScreenII > (3349) http://myriascreen.com/ > (3349) c12c(ccn1CC(NC(C)C)=O)ccc(c2)C#N > (3349) 2-(6-cyanoindolyl)-N-(methylethyl)acetamide > (3349) 4 > (3349) 4 > (3349) 3 > (3349) -3.91175436973572 > (3349) 2.68797850608826 > (3349) 1 > (3349) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 1.6600 -1.2500 0.0000 C 0 0 0 0 0 0 1.6600 -0.2500 0.0000 C 0 0 0 0 0 0 0.7900 0.2500 0.0000 C 0 0 0 0 0 0 -0.0600 -0.2500 0.0000 C 0 0 0 0 0 0 -0.9300 0.2600 0.0000 N 0 0 0 0 0 0 -1.0400 1.2600 0.0000 C 0 0 0 0 0 0 -2.0200 1.4700 0.0000 C 0 0 0 0 0 0 -2.5200 0.6000 0.0000 C 0 0 0 0 0 0 -1.8600 -0.1500 0.0000 C 0 0 0 0 0 0 0.7900 1.2500 0.0000 C 0 0 0 0 0 0 1.6500 1.7500 0.0000 C 0 0 0 0 0 0 2.5200 1.2400 0.0000 C 0 0 0 0 0 0 2.5200 0.2600 0.0000 C 0 0 0 0 0 0 2.5100 -1.7400 0.0000 O 0 0 0 0 0 0 0.7900 -1.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 15 1 0 2 3 2 0 2 13 1 0 3 4 1 0 3 10 1 0 4 5 1 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 M END > (3350) ST080944 > (3350) C12H15NO2 > (3350) 205.256637573242 > (3350) HCl > (3350) 42 > (3350) F > (3350) 10 > (3350) MyriaScreenII > (3350) http://myriascreen.com/ > (3350) C(O)(c1ccccc1CN1CCCC1)=O > (3350) 2-(pyrrolidinylmethyl)benzoic acid > (3350) 3 > (3350) 4 > (3350) 3 > (3350) -3.62470865249634 > (3350) 2.78977417945862 > (3350) 2 > (3350) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.2700 -0.1000 0.0000 C 0 0 0 0 0 0 -1.4800 -1.0800 0.0000 O 0 0 0 0 0 0 -2.4500 -1.1900 0.0000 C 0 0 0 0 0 0 -2.8800 -0.2900 0.0000 C 0 0 0 0 0 0 -2.1400 0.4000 0.0000 C 0 0 0 0 0 0 -2.9300 -2.0700 0.0000 C 0 0 0 0 0 0 -3.9300 -2.0900 0.0000 O 0 0 0 0 0 0 -2.4200 -2.9200 0.0000 O 0 0 0 0 0 0 -0.4200 0.4000 0.0000 C 0 0 0 0 0 0 0.4400 -0.1000 0.0000 N 0 0 0 0 0 0 1.3300 0.4200 0.0000 C 0 0 0 0 0 0 2.1900 -0.0800 0.0000 C 0 0 0 0 0 0 3.0600 0.4200 0.0000 C 0 0 0 0 0 0 3.0600 1.4100 0.0000 C 0 0 0 0 0 0 2.1900 1.9100 0.0000 C 0 0 0 0 0 0 1.3300 1.4100 0.0000 C 0 0 0 0 0 0 3.9300 1.9100 0.0000 O 0 0 0 0 0 0 3.9300 2.9200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 6 8 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 M END > (3351) ST080945 > (3351) C13H13NO4 > (3351) 247.250564575195 > (3351) > (3351) 42 > (3351) G > (3351) 10 > (3351) MyriaScreenII > (3351) http://myriascreen.com/ > (3351) c1(oc(C(O)=O)cc1)CNc1ccc(OC)cc1 > (3351) 5-{[(4-methoxyphenyl)amino]methyl}furan-2-carboxylic acid > (3351) 5 > (3351) 4 > (3351) 4 > (3351) -3.62684726715088 > (3351) 2.69175386428833 > (3351) 4 > (3351) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8600 0.7500 0.0000 C 0 0 0 0 0 0 0.8600 1.7500 0.0000 C 0 0 0 0 0 0 -0.0100 2.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -2.2500 0.0000 O 0 0 0 0 0 0 3.4600 -0.7500 0.0000 O 0 0 0 0 0 0 -1.7300 2.2500 0.0000 N 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 0.7500 0.0000 O 0 0 0 0 0 0 -3.4600 2.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > (3352) ST081083 > (3352) C11H13NO3 > (3352) 207.229156494141 > (3352) > (3352) 42 > (3352) H > (3352) 10 > (3352) MyriaScreenII > (3352) http://myriascreen.com/ > (3352) c1(NC(=O)C)ccc(CCC(O)=O)cc1 > (3352) 3-[4-(acetylamino)phenyl]propanoic acid > (3352) 4 > (3352) 4 > (3352) 3 > (3352) -3.10925602912903 > (3352) 1.31418251991272 > (3352) 3 > (3352) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 2.6200 4.2400 0.0000 N 0 0 0 0 0 0 2.6200 3.2600 0.0000 C 0 0 0 0 0 0 2.6200 2.2700 0.0000 C 0 0 0 0 0 0 1.7200 1.7600 0.0000 C 0 0 0 0 0 0 0.8400 2.2100 0.0000 O 0 0 0 0 0 0 1.7200 0.7800 0.0000 N 0 0 0 0 0 0 0.8500 0.2700 0.0000 C 0 0 0 0 0 0 0.8500 -0.7500 0.0000 C 0 0 0 0 0 0 -0.0200 -1.2200 0.0000 O 0 0 0 0 0 0 -0.0200 -2.2400 0.0000 C 0 0 0 0 0 0 -0.8800 -2.7500 0.0000 C 0 0 0 0 0 0 -0.8800 -3.7300 0.0000 C 0 0 0 0 0 0 -0.0200 -4.2400 0.0000 C 0 0 0 0 0 0 0.8500 -3.7300 0.0000 C 0 0 0 0 0 0 0.8500 -2.7500 0.0000 C 0 0 0 0 0 0 -1.7500 -4.2400 0.0000 C 0 0 0 0 0 0 -2.6200 -3.7300 0.0000 C 0 0 0 0 0 0 -2.6200 -2.7500 0.0000 C 0 0 0 0 0 0 -1.7500 -2.2400 0.0000 C 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 19 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (3353) ST081126 > (3353) C15H14N2O2 > (3353) 254.288436889648 > (3353) > (3353) 42 > (3353) A > (3353) 11 > (3353) MyriaScreenII > (3353) http://myriascreen.com/ > (3353) N#CCC(=O)NCCOc1c2c(cccc2)ccc1 > (3353) 2-cyano-N-(2-naphthyloxyethyl)acetamide > (3353) 4 > (3353) 4 > (3353) 5 > (3353) -3.91623759269714 > (3353) 2.57540440559387 > (3353) 2 > (3353) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.4400 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 -1.9900 0.0000 C 0 0 0 0 0 0 -1.3100 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.9900 0.0000 C 0 0 0 0 0 0 -3.0400 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0400 -3.4900 0.0000 C 0 0 0 0 0 0 -2.1700 -4.0100 0.0000 C 0 0 0 0 0 0 -1.3100 -3.4900 0.0000 C 0 0 0 0 0 0 -3.9000 -4.0100 0.0000 O 0 0 0 0 0 0 -1.2800 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1500 -0.9700 0.0000 C 0 0 0 0 0 0 -3.0100 -0.4900 0.0000 C 0 0 0 0 0 0 -3.0100 0.5300 0.0000 C 0 0 0 0 0 0 -2.1500 1.0000 0.0000 C 0 0 0 0 0 0 -1.2800 0.5300 0.0000 C 0 0 0 0 0 0 0.5000 0.4900 0.0000 O 0 0 0 0 0 0 1.3000 -1.0400 0.0000 N 0 0 0 0 0 0 2.1700 -0.5600 0.0000 C 0 0 0 0 0 0 3.0300 -1.1100 0.0000 C 0 0 0 0 0 0 3.9000 -0.6400 0.0000 C 0 0 0 0 0 0 3.9600 0.3500 0.0000 C 0 0 0 0 0 0 4.8200 0.8200 0.0000 C 0 0 0 0 0 0 5.6900 0.2800 0.0000 C 0 0 0 0 0 0 5.6300 -0.7100 0.0000 C 0 0 0 0 0 0 4.7600 -1.1900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 18 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > (3354) ST081130 > (3354) C23H27NO2 > (3354) 349.472930908203 > (3354) > (3354) 42 > (3354) B > (3354) 11 > (3354) MyriaScreenII > (3354) http://myriascreen.com/ > (3354) C(C(Cc1ccc(cc1)O)c1ccccc1)(=O)NCCC1=CCCCC1 > (3354) N-(2-cyclohex-1-enylethyl)-3-(4-hydroxyphenyl)-2-phenylpropanamide > (3354) 3 > (3354) 3 > (3354) 6 > (3354) -5.73551940917969 > (3354) 7.26992797851563 > (3354) 2 > (3354) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -1.7400 0.2200 0.0000 N 0 0 0 0 0 0 -2.5500 0.8000 0.0000 C 0 0 0 0 0 0 -2.2600 1.7500 0.0000 N 0 0 0 0 0 0 -1.2600 1.7600 0.0000 N 0 0 0 0 0 0 -0.9400 0.8200 0.0000 C 0 0 0 0 0 0 -0.0300 0.4100 0.0000 S 0 0 0 0 0 0 0.7800 1.0100 0.0000 C 0 0 0 0 0 0 1.6900 0.6100 0.0000 C 0 0 0 0 0 0 2.5000 1.2000 0.0000 C 0 0 0 0 0 0 3.4100 0.7900 0.0000 C 0 0 0 0 0 0 4.2100 1.3800 0.0000 C 0 0 0 0 0 0 5.1400 0.9700 0.0000 N 0 0 0 0 0 0 5.2400 -0.0200 0.0000 O 0 0 0 0 0 0 5.9400 1.5700 0.0000 O 0 0 0 0 0 0 4.1100 2.3700 0.0000 C 0 0 0 0 0 0 3.1800 2.7800 0.0000 C 0 0 0 0 0 0 2.3800 2.1800 0.0000 C 0 0 0 0 0 0 1.8000 -0.3900 0.0000 O 0 0 0 0 0 0 -3.5000 0.4800 0.0000 C 0 0 0 0 0 0 -4.2600 1.1300 0.0000 N 0 0 0 0 0 0 -5.1900 0.8100 0.0000 C 0 0 0 0 0 0 -5.9400 1.4800 0.0000 C 0 0 0 0 0 0 -5.7400 2.4600 0.0000 O 0 0 0 0 0 0 -4.8000 2.7800 0.0000 C 0 0 0 0 0 0 -4.0500 2.1200 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7800 0.0000 C 0 0 0 0 0 0 -2.5900 -1.2900 0.0000 C 0 0 0 0 0 0 -2.5800 -2.2900 0.0000 C 0 0 0 0 0 0 -1.7100 -2.7800 0.0000 C 0 0 0 0 0 0 -0.8500 -2.2600 0.0000 C 0 0 0 0 0 0 -0.8600 -1.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 26 1 0 2 3 2 0 2 19 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 2 0 9 17 1 0 10 11 1 0 11 12 1 0 11 15 2 0 12 13 1 0 12 14 2 0 15 16 1 0 16 17 2 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 26 27 2 0 26 31 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 M CHG 2 12 1 13 -1 M END > (3355) ST081145 > (3355) C21H21N5O4S > (3355) 439.495025634766 > (3355) > (3355) 42 > (3355) C > (3355) 11 > (3355) MyriaScreenII > (3355) http://myriascreen.com/ > (3355) n1(c(nnc1SCC(c1cc([N+]([O-])=O)ccc1)=O)CN1CCOCC1)c1ccccc1 > (3355) 2-[5-(morpholin-4-ylmethyl)-4-phenyl(1,2,4-triazol-3-ylthio)]-1-(3-nitrophenyl )ethan-1-one > (3355) 9 > (3355) 4 > (3355) 5 > (3355) -4.69724893569946 > (3355) 2.31716156005859 > (3355) 4 > (3355) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -3.8900 1.4900 0.0000 C 0 0 0 0 0 0 -3.8900 0.4900 0.0000 C 0 0 0 0 0 0 -3.0300 -0.0100 0.0000 C 0 0 0 0 0 0 -2.1600 0.4900 0.0000 C 0 0 0 0 0 0 -2.1600 1.4900 0.0000 C 0 0 0 0 0 0 -3.0300 1.9900 0.0000 C 0 0 0 0 0 0 -1.2900 -0.0100 0.0000 C 0 0 0 0 0 0 -1.2900 -1.0100 0.0000 O 0 0 0 0 0 0 -0.4300 0.4900 0.0000 C 0 0 0 0 0 0 0.4400 -0.0100 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0400 -1.5000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.0100 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 4.7700 -1.4900 0.0000 N 0 0 0 0 0 0 4.7700 -2.4900 0.0000 C 0 0 0 0 0 0 5.6300 -2.9900 0.0000 C 0 0 0 0 0 0 6.5000 -2.4900 0.0000 O 0 0 0 0 0 0 6.5000 -1.4900 0.0000 C 0 0 0 0 0 0 5.6300 -0.9900 0.0000 C 0 0 0 0 0 0 3.0400 -2.5000 0.0000 Cl 0 0 0 0 0 0 -4.7700 1.9900 0.0000 O 0 0 0 0 0 0 -5.6300 1.4900 0.0000 C 0 0 0 0 0 0 -6.5000 1.9900 0.0000 C 0 0 0 0 0 0 -6.5000 2.9900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 24 1 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (3356) ST081300 > (3356) C22H27ClN2O3 > (3356) 402.920745849609 > (3356) > (3356) 42 > (3356) D > (3356) 11 > (3356) MyriaScreenII > (3356) http://myriascreen.com/ > (3356) c1(OCCC)ccc(C(=O)CCNc2cc(c(cc2)N2CCOCC2)Cl)cc1 > (3356) 3-[(3-chloro-4-morpholin-4-ylphenyl)amino]-1-(4-propoxyphenyl)propan-1-one > (3356) 5 > (3356) 4 > (3356) 5 > (3356) -5.35554599761963 > (3356) 5.0293288230896 > (3356) 3 > (3356) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 N 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.5000 0.0000 O 0 0 0 0 0 0 2.1700 0.0000 0.0000 O 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 O 0 0 0 0 0 0 -2.1700 0.5000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 11 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 M END > (3357) ST081352 > (3357) C6H4ClNO3 > (3357) 173.555404663086 > (3357) > (3357) 42 > (3357) E > (3357) 11 > (3357) MyriaScreenII > (3357) http://myriascreen.com/ > (3357) c1(cc(C(=O)O)c[nH]c1=O)Cl > (3357) 5-chloro-6-oxohydropyridine-3-carboxylic acid > (3357) 4 > (3357) 4 > (3357) 2 > (3357) -2.63273930549622 > (3357) 0.988797187805176 > (3357) 3 > (3357) 2 $$$$ 12131116032D http://www.chemnavigator.com 10 11 0 0 0 0 0 0 0 0999 V2000 -1.2100 0.5000 0.0000 C 0 0 0 0 0 0 -1.2100 -0.5000 0.0000 C 0 0 0 0 0 0 -0.3500 -1.0000 0.0000 C 0 0 0 0 0 0 0.5200 -0.5000 0.0000 C 0 0 0 0 0 0 0.5200 0.5100 0.0000 C 0 0 0 0 0 0 -0.3500 1.0000 0.0000 C 0 0 0 0 0 0 1.4700 0.8200 0.0000 N 0 0 0 0 0 0 2.0600 0.0000 0.0000 N 0 0 0 0 0 0 1.4700 -0.8100 0.0000 N 0 0 0 0 0 0 -2.0600 0.9900 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 M END > (3358) ST081358 > (3358) C6H6N4 > (3358) 134.140594482422 > (3358) > (3358) 42 > (3358) F > (3358) 11 > (3358) MyriaScreenII > (3358) http://myriascreen.com/ > (3358) c1(ccc2c(c1)nn[nH]2)N > (3358) benzotriazole-5-ylamine > (3358) 4 > (3358) 4 > (3358) 0 > (3358) -2.48545789718628 > (3358) 0.448861956596375 > (3358) 0 > (3358) 3 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 3.0200 0.5000 0.0000 C 0 0 0 0 0 0 3.0100 -0.5000 0.0000 C 0 0 0 0 0 0 3.8800 -1.0000 0.0000 C 0 0 0 0 0 0 4.7600 -0.5000 0.0000 C 0 0 0 0 0 0 4.7600 0.5000 0.0000 C 0 0 0 0 0 0 3.8800 1.0100 0.0000 O 0 0 0 0 0 0 5.6300 1.0000 0.0000 O 0 0 0 0 0 0 5.6200 -1.0100 0.0000 C 0 0 0 0 0 0 3.8800 -2.0000 0.0000 C 0 0 0 0 0 0 2.1400 -1.0000 0.0000 C 0 0 0 0 0 0 1.2800 -0.5000 0.0000 C 0 0 0 0 0 0 1.2900 0.5000 0.0000 C 0 0 0 0 0 0 2.1400 1.0000 0.0000 C 0 0 0 0 0 0 2.1500 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 O 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4400 -0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.9900 0.0000 C 0 0 0 0 0 0 -1.3100 -0.9800 0.0000 C 0 0 0 0 0 0 -2.1700 -0.4800 0.0000 C 0 0 0 0 0 0 -3.0400 -0.9800 0.0000 C 0 0 0 0 0 0 -3.9000 -0.4800 0.0000 C 0 0 0 0 0 0 -4.7600 -0.9700 0.0000 O 0 0 0 0 0 0 -5.6300 -0.4700 0.0000 C 0 0 0 0 0 0 -3.9000 0.5300 0.0000 C 0 0 0 0 0 0 -3.0200 1.0200 0.0000 C 0 0 0 0 0 0 -2.1600 0.5200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 13 2 0 2 3 1 0 2 10 2 0 3 4 2 0 3 9 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 10 11 1 0 11 12 2 0 11 18 1 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 20 27 2 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 1 0 25 26 2 0 26 27 1 0 M END > (3359) ST081450 > (3359) C22H23NO4 > (3359) 365.428955078125 > (3359) > (3359) 42 > (3359) G > (3359) 11 > (3359) MyriaScreenII > (3359) http://myriascreen.com/ > (3359) c12c(c(C)c(c(o1)=O)C)cc1c(c2C)OCN(Cc2cc(OC)ccc2)C1 > (3359) 3-[(3-methoxyphenyl)methyl]-6,7,10-trimethyl-2H,4H-chromeno[6,7-e]1,3-oxazin-8 -one > (3359) 5 > (3359) 4 > (3359) 3 > (3359) -5.23204755783081 > (3359) 5.04272127151489 > (3359) 4 > (3359) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.4700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.6000 0.2500 0.0000 C 0 0 0 0 0 0 -0.7300 -0.2500 0.0000 N 0 0 0 0 0 0 0.1300 0.2600 0.0000 C 0 0 0 0 0 0 0.1300 1.2600 0.0000 O 0 0 0 0 0 0 1.0000 -0.2400 0.0000 C 0 0 0 0 0 0 1.8600 0.2600 0.0000 C 0 0 0 0 0 0 2.7200 -0.2400 0.0000 C 0 0 0 0 0 0 3.6300 0.1700 0.0000 S 0 0 0 0 0 0 4.3000 -0.5900 0.0000 C 0 0 0 0 0 0 3.8000 -1.4500 0.0000 C 0 0 0 0 0 0 2.8300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.6000 1.2600 0.0000 C 0 0 0 0 0 0 -2.4700 1.7600 0.0000 C 0 0 0 0 0 0 -3.3300 1.2500 0.0000 C 0 0 0 0 0 0 -3.3300 0.2500 0.0000 C 0 0 0 0 0 0 -4.3000 1.5100 0.0000 Cl 0 0 0 0 0 0 -2.4700 -1.2600 0.0000 C 0 0 0 0 0 0 -1.6000 -1.7600 0.0000 O 0 0 0 0 0 0 -3.3300 -1.7600 0.0000 O 0 0 0 0 0 0 -4.1900 -1.2600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 16 1 0 1 18 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 18 19 2 0 18 20 1 0 20 21 1 0 M END > (3360) ST081470 > (3360) C15H14ClNO3S > (3360) 323.7998046875 > (3360) > (3360) 42 > (3360) H > (3360) 11 > (3360) MyriaScreenII > (3360) http://myriascreen.com/ > (3360) c1(c(NC(=O)CCc2sccc2)ccc(c1)Cl)C(=O)OC > (3360) methyl 5-chloro-2-(3-(2-thienyl)propanoylamino)benzoate > (3360) 4 > (3360) 4 > (3360) 5 > (3360) -4.62577867507935 > (3360) 4.52001047134399 > (3360) 3 > (3360) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -0.6800 0.1100 0.0000 N 0 0 0 0 0 0 0.1800 0.6100 0.0000 N 0 0 0 0 0 0 1.0500 0.1100 0.0000 C 0 0 0 0 0 0 1.9100 0.6100 0.0000 N 0 0 0 0 0 0 2.7800 0.1100 0.0000 C 0 0 0 0 0 0 3.6500 0.6100 0.0000 C 0 0 0 0 0 0 4.5100 0.1100 0.0000 C 0 0 0 0 0 0 1.0500 -0.8900 0.0000 S 0 0 0 0 0 0 -1.5500 0.6100 0.0000 C 0 0 0 0 0 0 -1.5500 1.6100 0.0000 S 0 0 0 0 0 0 -2.4200 0.1100 0.0000 N 0 0 0 0 0 0 -3.2800 0.6100 0.0000 C 0 0 0 0 0 0 -4.2100 0.2500 0.0000 C 0 0 0 0 0 0 -4.5100 -0.7000 0.0000 C 0 0 0 0 0 0 -3.9500 -1.5300 0.0000 C 0 0 0 0 0 0 -2.9600 -1.6100 0.0000 C 0 0 0 0 0 0 -2.2700 -0.8800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 1 0 5 6 1 0 6 7 2 0 9 10 2 0 9 11 1 0 11 12 1 0 11 17 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (3361) R746827 > (3361) C11H20N4S2 > (3361) 272.438751220703 > (3361) > (3361) 43 > (3361) A > (3361) 2 > (3361) MyriaScreenII > (3361) http://myriascreen.com/ > (3361) N(NC(NCC=C)=S)C(=S)N1CCCCCC1 > (3361) azaperhydroepinyl{2-[(prop-2-enylamino)thioxomethyl]hydrazino}methane-1-thione > (3361) 4 > (3361) 4 > (3361) 3 > (3361) -3.48157382011414 > (3361) 1.6552209854126 > (3361) 0 > (3361) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 N 0 0 0 0 0 0 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 2.5000 0.0000 N 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 2.5000 0.0000 S 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 S 0 0 0 0 0 0 -2.1700 -2.5000 0.0000 N 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -2.5000 0.0000 C 0 0 0 0 0 0 -4.7600 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 13 2 0 8 9 1 0 9 10 1 0 9 12 1 0 10 11 2 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (3362) R746835 > (3362) C14H24N4S2 > (3362) 312.503509521484 > (3362) > (3362) 43 > (3362) B > (3362) 2 > (3362) MyriaScreenII > (3362) http://myriascreen.com/ > (3362) C1CN(CCN1C(NC(C=C)C)=S)C(=S)NC(C=C)C > (3362) [(1-methylprop-2-enyl)amino](4-{[(1-methylprop-2-enyl)amino]thioxomethyl}piper azinyl)methane-1-thione > (3362) 4 > (3362) 4 > (3362) 4 > (3362) -4.28055572509766 > (3362) 2.99610114097595 > (3362) 0 > (3362) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.7500 0.0000 N 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 N 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 N 0 0 0 0 0 0 0.0000 2.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 N 0 0 0 0 0 0 0.8700 -0.2500 0.0000 S 0 0 0 0 0 0 0.8700 0.7500 0.0000 O 0 0 0 0 0 0 0.8700 -1.2500 0.0000 O 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -2.2500 0.0000 N 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 S 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 21 22 1 0 M END > (3363) R746940 > (3363) C13H17N5O2S2 > (3363) 339.442474365234 > (3363) > (3363) 43 > (3363) C > (3363) 2 > (3363) MyriaScreenII > (3363) http://myriascreen.com/ > (3363) n1c(nc(c(c1)N(C)C)NS(=O)(=O)c1ccc(cc1)N)SC > (3363) [(4-aminophenyl)sulfonyl][5-(dimethylamino)-2-methylthiopyrimidin-4-yl]amine > (3363) 7 > (3363) 4 > (3363) 1 > (3363) -3.70250177383423 > (3363) 1.32987117767334 > (3363) 2 > (3363) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.7300 1.0000 0.0000 N 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.5000 0.0000 N 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 O 0 0 0 0 0 0 2.6000 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 -3.0000 0.0000 Cl 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 17 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 M END > (3364) R746967 > (3364) C11H12ClN5O > (3364) 265.702087402344 > (3364) > (3364) 43 > (3364) D > (3364) 2 > (3364) MyriaScreenII > (3364) http://myriascreen.com/ > (3364) n1c(nc(nc1NC)c1cc(ccc1OC)Cl)N > (3364) [4-amino-6-(5-chloro-2-methoxyphenyl)(1,3,5-triazin-2-yl)]methylamine > (3364) 6 > (3364) 4 > (3364) 2 > (3364) -3.64779901504517 > (3364) 2.2592613697052 > (3364) 1 > (3364) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 N 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 N 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 O 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 O 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 M END > (3365) R747041 > (3365) C12H14N2O2 > (3365) 218.255447387695 > (3365) > (3365) 43 > (3365) E > (3365) 2 > (3365) MyriaScreenII > (3365) http://myriascreen.com/ > (3365) c12c(nc(nc1CCC)O)cc(cc2)OC > (3365) 7-methoxy-4-propylquinazolin-2-ol > (3365) 4 > (3365) 4 > (3365) 4 > (3365) -3.43023872375488 > (3365) 1.64753651618958 > (3365) 2 > (3365) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -2.2500 0.0000 N 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 N 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.7500 0.0000 O 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7500 0.0000 N 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.7500 0.0000 C 0 0 0 0 0 0 4.7600 1.2500 0.0000 N 0 0 0 0 0 0 5.6300 0.7500 0.0000 C 0 0 0 0 0 0 4.7600 2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 O 0 0 0 0 0 0 -4.7600 -2.2500 0.0000 C 0 0 0 0 0 0 -5.6300 -1.7500 0.0000 C 0 0 0 0 0 0 -5.6300 -0.7500 0.0000 C 0 0 0 0 0 0 -4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 21 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 18 20 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (3366) R747181 > (3366) C19H22N4O2 > (3366) 338.409454345703 > (3366) > (3366) 43 > (3366) F > (3366) 2 > (3366) MyriaScreenII > (3366) http://myriascreen.com/ > (3366) c12c(ncn(c1=O)CC(CNc1ccc(cc1)N(C)C)O)cccc2 > (3366) 3-(3-{[4-(dimethylamino)phenyl]amino}-2-hydroxypropyl)-3-hydroquinazolin-4-one > (3366) 6 > (3366) 4 > (3366) 5 > (3366) -4.2393856048584 > (3366) 2.25075030326843 > (3366) 2 > (3366) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -4.1400 0.0000 0.0000 C 0 0 0 0 0 0 -3.3100 -1.4300 0.0000 C 0 0 0 0 0 0 -2.4800 -0.9600 0.0000 C 0 0 0 0 0 0 -2.4800 0.0000 0.0000 N 0 0 0 0 0 0 -3.3100 0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.8300 0.0000 0.0000 C 0 0 0 0 0 0 1.6600 0.4800 0.0000 N 0 0 0 0 0 0 2.4800 0.0000 0.0000 C 0 0 0 0 0 0 3.3100 0.4800 0.0000 C 0 0 0 0 0 0 4.1400 0.0000 0.0000 C 0 0 0 0 0 0 2.4800 -0.9600 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 S 0 0 0 0 0 0 -1.6600 1.4300 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 16 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 15 2 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 2 0 M END > (3367) R747300 > (3367) C10H18N4S2 > (3367) 258.411865234375 > (3367) > (3367) 43 > (3367) G > (3367) 2 > (3367) MyriaScreenII > (3367) http://myriascreen.com/ > (3367) C1CN(CC1)C(NNC(NC(C=C)C)=S)=S > (3367) (2-{[(1-methylprop-2-enyl)amino]thioxomethyl}hydrazino)pyrrolidinylmethane-1-t hione > (3367) 4 > (3367) 4 > (3367) 3 > (3367) -3.24840521812439 > (3367) 1.15542542934418 > (3367) 0 > (3367) 3 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.3700 0.0000 C 0 0 0 0 0 0 -0.8700 -1.3700 0.0000 C 0 0 0 0 0 0 0.0000 -1.8700 0.0000 N 0 0 0 0 0 0 0.8700 -1.3700 0.0000 C 0 0 0 0 0 0 0.8700 -0.3700 0.0000 C 0 0 0 0 0 0 0.0000 0.1300 0.0000 C 0 0 0 0 0 0 -0.5000 1.0000 0.0000 O 0 0 0 0 0 0 0.5000 1.0000 0.0000 C 0 0 0 0 0 0 1.5000 1.0000 0.0000 O 0 0 0 0 0 0 0.0000 1.8700 0.0000 O 0 0 0 0 0 0 1.7300 -1.8700 0.0000 C 0 0 0 0 0 0 1.7300 -0.8700 0.0000 C 0 0 0 0 0 0 -1.7300 -1.8700 0.0000 C 0 0 0 0 0 0 -1.7300 -0.8700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 4 5 1 0 4 11 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 2 0 M END > (3368) R750808 > (3368) C10H19NO3 > (3368) 201.26579284668 > (3368) > (3368) 43 > (3368) H > (3368) 2 > (3368) MyriaScreenII > (3368) http://myriascreen.com/ > (3368) C1C(NC(CC1(O)C(O)=O)(C)C)(C)C > (3368) 4-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylic acid > (3368) 4 > (3368) 4 > (3368) 3 > (3368) -2.71811747550964 > (3368) 0.540624618530273 > (3368) 3 > (3368) 3 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.4800 0.9100 0.0000 C 0 0 0 0 0 0 -0.5200 0.9100 0.0000 C 0 0 0 0 0 0 -0.8300 -0.0400 0.0000 C 0 0 0 0 0 0 -0.0200 -0.6300 0.0000 O 0 0 0 0 0 0 0.7900 -0.0400 0.0000 C 0 0 0 0 0 0 1.6500 0.4600 0.0000 C 0 0 0 0 0 0 2.5200 -0.0400 0.0000 N 0 0 0 0 0 0 1.2900 -0.9100 0.0000 O 0 0 0 0 0 0 2.2900 -0.9100 0.0000 C 0 0 0 0 0 0 -1.7800 -0.3500 0.0000 O 0 0 0 0 0 0 -1.9900 -1.3300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 3 10 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 10 11 1 0 M END > (3369) R750824 > (3369) C7H13NO3 > (3369) 159.185165405273 > (3369) > (3369) 43 > (3369) A > (3369) 3 > (3369) MyriaScreenII > (3369) http://myriascreen.com/ > (3369) C1=CC(OC1(OC)CN)OC > (3369) (2,5-dimethoxy-2-2,5-dihydrofuryl)methylamine > (3369) 4 > (3369) 4 > (3369) 3 > (3369) -2.05710554122925 > (3369) -1.74169671535492 > (3369) 3 > (3369) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 11 0 0 0 0 0 0 0 0999 V2000 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 O 0 0 0 0 0 0 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 12 1 0 10 11 1 0 M END > (3370) R750913 > (3370) C9H21NO2 > (3370) 175.271286010742 > (3370) > (3370) 43 > (3370) B > (3370) 3 > (3370) MyriaScreenII > (3370) http://myriascreen.com/ > (3370) CCCN(CCC)CC(CO)O > (3370) 3-(dipropylamino)propane-1,2-diol > (3370) 3 > (3370) 4 > (3370) 8 > (3370) -2.81875848770142 > (3370) 0.359936118125916 > (3370) 2 > (3370) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -1.1800 -0.0100 0.0000 N 0 0 0 0 0 0 -1.1800 -1.0000 0.0000 C 0 0 0 0 0 0 -0.3200 -1.5100 0.0000 N 0 0 0 0 0 0 0.5300 -0.9800 0.0000 C 0 0 0 0 0 0 0.5400 0.0100 0.0000 C 0 0 0 0 0 0 -0.3300 0.4900 0.0000 C 0 0 0 0 0 0 -0.3200 1.5100 0.0000 O 0 0 0 0 0 0 1.4800 0.3300 0.0000 N 0 0 0 0 0 0 2.0700 -0.4700 0.0000 C 0 0 0 0 0 0 1.4800 -1.3000 0.0000 N 0 0 0 0 0 0 -2.0600 -1.5000 0.0000 O 0 0 0 0 0 0 -2.0700 0.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 M END > (3371) R751227 > (3371) C6H6N4O2 > (3371) 166.139404296875 > (3371) > (3371) 43 > (3371) C > (3371) 3 > (3371) MyriaScreenII > (3371) http://myriascreen.com/ > (3371) n1(c([nH]c2c(c1=O)nc[nH]2)=O)C > (3371) 1-methyl-1,3-dihydropurine-2,6-dione > (3371) 6 > (3371) 4 > (3371) 0 > (3371) -2.18378496170044 > (3371) -1.01509940624237 > (3371) 2 > (3371) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 1 0 0 0 0 0999 V2000 0.0000 0.2400 0.0000 C 0 0 1 0 0 0 0.0000 1.2100 0.0000 H 0 0 0 0 0 0 0.0000 -0.7300 0.0000 C 0 0 2 0 0 0 0.0000 -1.7000 0.0000 H 0 0 0 0 0 0 0.8400 -1.2100 0.0000 N 0 0 0 0 0 0 1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 1 0 0 0 1.6800 0.8900 0.0000 H 0 0 0 0 0 0 0.8400 0.7300 0.0000 C 0 0 0 0 0 0 2.5200 0.7300 0.0000 C 0 0 0 0 0 0 3.3600 0.2400 0.0000 O 0 0 0 0 0 0 0.8400 -2.1800 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 2.1800 0.0000 C 0 0 0 0 0 0 -2.5200 1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 0.7300 0.0000 C 0 0 0 0 0 0 -3.3600 0.2400 0.0000 N 0 0 0 0 0 0 -3.3600 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 6 1 3 1 0 1 9 1 0 1 16 1 0 3 4 1 1 3 5 1 0 3 13 1 0 5 6 1 0 5 12 1 0 7 6 1 0 7 8 1 6 7 9 1 0 7 10 1 0 10 11 1 0 13 14 1 0 14 15 1 0 14 22 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 M END > (3372) R751464 > (3372) C16H20N2O > (3372) 256.347686767578 > (3372) > (3372) 43 > (3372) D > (3372) 3 > (3372) MyriaScreenII > (3372) http://myriascreen.com/ > (3372) C1N([C@H]2([C@H](C[C@H]1CO)(c1c3c(ccc1)[nH]cc3C2)))C > (3372) > (3372) 3 > (3372) 4 > (3372) 1 > (3372) -4.11055421829224 > (3372) 3.16645550727844 > (3372) 1 > (3372) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 1 0 0 0 0 0999 V2000 -5.6300 -0.2500 0.0000 C 0 0 0 0 0 0 -5.6300 -1.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 O 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 2 0 0 0 0.1300 -0.5700 0.0000 H 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 1 0 0 0 1.0000 0.5800 0.0000 H 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 O 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 5.6300 0.2500 0.0000 C 0 0 0 0 0 0 5.6300 1.2500 0.0000 C 0 0 0 0 0 0 4.7600 1.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 6.5000 1.7500 0.0000 Cl 0 0 0 0 0 0 0.4300 1.2500 0.0000 O 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 O 0 0 0 0 0 0 -6.5000 -1.7500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 26 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 10 9 1 0 10 11 1 1 10 12 1 0 10 25 1 0 12 13 1 1 12 14 1 0 12 24 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (3373) R752126 > (3373) C18H20Cl2O4 > (3373) 371.259796142578 > (3373) > (3373) 43 > (3373) E > (3373) 3 > (3373) MyriaScreenII > (3373) http://myriascreen.com/ > (3373) c1c(ccc(c1)COC[C@H]([C@@H](COCc1ccc(cc1)Cl)O)O)Cl > (3373) (2R,3R)-1,4-bis[(4-chlorophenyl)methoxy]butane-2,3-diol > (3373) 4 > (3373) 4 > (3373) 7 > (3373) -4.50387239456177 > (3373) 3.37834405899048 > (3373) 4 > (3373) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -2.8000 1.5500 0.0000 C 0 0 0 0 0 0 -2.8000 0.5500 0.0000 C 0 0 0 0 0 0 -1.9300 0.0500 0.0000 N 0 0 0 0 0 0 -1.0700 0.5500 0.0000 C 0 0 0 0 0 0 -1.0700 1.5500 0.0000 C 0 0 0 0 0 0 -1.9300 2.0500 0.0000 C 0 0 0 0 0 0 -0.2000 1.0500 0.0000 C 0 0 0 0 0 0 0.6600 0.5500 0.0000 C 0 0 0 0 0 0 1.5300 1.0500 0.0000 C 0 0 0 0 0 0 1.5300 2.0500 0.0000 C 0 0 0 0 0 0 0.6700 2.5500 0.0000 C 0 0 0 0 0 0 -0.2000 2.0500 0.0000 C 0 0 0 0 0 0 -0.5700 -0.3200 0.0000 C 0 0 0 0 0 0 0.3000 -0.8200 0.0000 C 0 0 0 0 0 0 0.3000 -1.8200 0.0000 C 0 0 0 0 0 0 -0.5700 -2.3200 0.0000 C 0 0 0 0 0 0 -1.4300 -1.8200 0.0000 C 0 0 0 0 0 0 -1.4300 -0.8200 0.0000 C 0 0 0 0 0 0 -0.5700 -3.3200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 4 13 1 0 5 6 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 M END > (3374) R761842 > (3374) C18H27N > (3374) 257.419128417969 > (3374) > (3374) 43 > (3374) F > (3374) 3 > (3374) MyriaScreenII > (3374) http://myriascreen.com/ > (3374) C1CNC(CC1)(C1CCCCC1)c1ccc(cc1)C > (3374) 2-cyclohexyl-2-(4-methylphenyl)piperidine > (3374) 1 > (3374) 3 > (3374) 1 > (3374) -5.12977361679077 > (3374) 6.25427293777466 > (3374) 0 > (3374) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.4200 0.7200 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.7200 0.0000 N 0 0 0 0 0 0 1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 1.2500 0.7200 0.0000 N 0 0 0 0 0 0 0.4200 -1.6900 0.0000 C 0 0 0 0 0 0 1.2500 -2.1700 0.0000 C 0 0 0 0 0 0 2.0800 -1.6900 0.0000 C 0 0 0 0 0 0 2.9200 -2.1700 0.0000 O 0 0 0 0 0 0 2.0800 -0.7200 0.0000 O 0 0 0 0 0 0 -1.2500 -0.7200 0.0000 N 0 0 0 0 0 0 -2.0800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0800 0.7200 0.0000 N 0 0 0 0 0 0 -1.2500 1.2000 0.0000 C 0 0 0 0 0 0 -1.2500 2.1700 0.0000 O 0 0 0 0 0 0 -2.9200 1.2000 0.0000 C 0 0 0 0 0 0 -2.9200 -0.7200 0.0000 O 0 0 0 0 0 0 -1.2500 -1.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 11 12 1 0 11 18 1 0 12 13 1 0 12 17 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (3375) R762024 > (3375) C10H12N4O4 > (3375) 252.229843139648 > (3375) > (3375) 43 > (3375) G > (3375) 3 > (3375) MyriaScreenII > (3375) http://myriascreen.com/ > (3375) c12c(n(cn2)CCC(O)=O)n(c(n(c1=O)C)=O)C > (3375) 3-(1,3-dimethyl-2,6-dioxo-1,3-dihydropurin-9-yl)propanoic acid > (3375) 8 > (3375) 4 > (3375) 4 > (3375) -2.92125558853149 > (3375) -7.59023576974869E-02 > (3375) 4 > (3375) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 N 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 O 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 N 0 0 0 0 0 0 3.9000 1.7500 0.0000 O 0 0 0 0 0 0 2.1700 1.7500 0.0000 O 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.7500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M CHG 2 15 1 16 -1 M END > (3376) R762482 > (3376) C15H10ClN3O3 > (3376) 315.715515136719 > (3376) > (3376) 43 > (3376) H > (3376) 3 > (3376) MyriaScreenII > (3376) http://myriascreen.com/ > (3376) c12c(ncn(c1=O)Cc1ccccc1[N+]([O-])=O)cc(cc2)Cl > (3376) 7-chloro-3-[(2-nitrophenyl)methyl]-3-hydroquinazolin-4-one > (3376) 6 > (3376) 4 > (3376) 2 > (3376) -4.24011850357056 > (3376) 3.02082014083862 > (3376) 3 > (3376) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.0900 1.2100 0.0000 C 0 0 0 0 0 0 -2.0900 0.2400 0.0000 C 0 0 0 0 0 0 -1.2500 -0.2400 0.0000 S 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 1.6900 0.0000 Cl 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2500 0.2400 0.0000 N 0 0 0 0 0 0 2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 2.9200 0.2400 0.0000 C 0 0 0 0 0 0 3.7600 -0.2400 0.0000 C 0 0 0 0 0 0 3.7600 -1.2100 0.0000 O 0 0 0 0 0 0 4.5900 -1.6900 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 O 0 0 0 0 0 0 -2.9200 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7600 0.2400 0.0000 C 0 0 0 0 0 0 -3.7600 1.2100 0.0000 C 0 0 0 0 0 0 -2.9200 1.6900 0.0000 C 0 0 0 0 0 0 -4.5900 -0.2400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 14 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (3377) R765112 > (3377) C13H13Cl2NO2S > (3377) 318.223175048828 > (3377) > (3377) 43 > (3377) A > (3377) 4 > (3377) MyriaScreenII > (3377) http://myriascreen.com/ > (3377) c12c(sc(c2Cl)C(NCCCOC)=O)cc(cc1)Cl > (3377) (3,6-dichlorobenzo[b]thiophen-2-yl)-N-(3-methoxypropyl)carboxamide > (3377) 3 > (3377) 4 > (3377) 5 > (3377) -4.42278814315796 > (3377) 3.82144904136658 > (3377) 2 > (3377) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -4.5600 1.9100 0.0000 C 0 0 0 0 0 0 -4.5600 0.9600 0.0000 C 0 0 0 0 0 0 -3.7300 0.4800 0.0000 S 0 0 0 0 0 0 -2.9000 0.9600 0.0000 C 0 0 0 0 0 0 -2.9000 1.9100 0.0000 C 0 0 0 0 0 0 -2.0700 2.3900 0.0000 Cl 0 0 0 0 0 0 -2.0700 0.4800 0.0000 C 0 0 0 0 0 0 -1.2400 0.9600 0.0000 N 0 0 0 0 0 0 -0.4100 0.4800 0.0000 C 0 0 0 0 0 0 0.4100 0.9600 0.0000 C 0 0 0 0 0 0 1.2400 0.4800 0.0000 C 0 0 0 0 0 0 1.2400 -0.4800 0.0000 C 0 0 0 0 0 0 0.4100 -0.9600 0.0000 C 0 0 0 0 0 0 -0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 2.0700 -0.9600 0.0000 S 0 0 0 0 0 0 2.9000 -0.4800 0.0000 N 0 0 0 0 0 0 3.7300 -0.9600 0.0000 C 0 0 0 0 0 0 3.7300 -1.9100 0.0000 C 0 0 0 0 0 0 5.3900 -1.9100 0.0000 C 0 0 0 0 0 0 5.3900 -0.9600 0.0000 N 0 0 0 0 0 0 4.5600 -0.4800 0.0000 O 0 0 0 0 0 0 6.2200 -2.3900 0.0000 C 0 0 0 0 0 0 2.9000 -2.3900 0.0000 C 0 0 0 0 0 0 2.0700 0.0000 0.0000 O 0 0 0 0 0 0 2.0700 -1.9200 0.0000 O 0 0 0 0 0 0 -2.0700 -0.4800 0.0000 O 0 0 0 0 0 0 -5.3900 0.4800 0.0000 C 0 0 0 0 0 0 -6.2200 0.9600 0.0000 C 0 0 0 0 0 0 -6.2200 1.9100 0.0000 C 0 0 0 0 0 0 -5.3900 2.3900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 30 1 0 2 3 1 0 2 27 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 26 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 15 24 2 0 15 25 2 0 16 17 1 0 17 18 2 0 17 21 1 0 18 19 1 0 18 23 1 0 19 20 2 0 19 22 1 0 20 21 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (3378) R765163 > (3378) C20H16ClN3O4S2 > (3378) 461.949554443359 > (3378) > (3378) 43 > (3378) B > (3378) 4 > (3378) MyriaScreenII > (3378) http://myriascreen.com/ > (3378) c12c(sc(c2Cl)C(Nc2ccc(cc2)S(Nc2c(c(no2)C)C)(=O)=O)=O)cccc1 > (3378) N-(4-{[(3,4-dimethylisoxazol-5-yl)amino]sulfonyl}phenyl)(3-chlorobenzo[b]thiop hen-2-yl)carboxamide > (3378) 7 > (3378) 4 > (3378) 1 > (3378) -5.14723205566406 > (3378) 4.32268142700195 > (3378) 4 > (3378) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8300 -0.4800 0.0000 O 0 0 0 0 0 0 -1.6700 0.0000 0.0000 C 0 0 0 0 0 0 -1.6700 0.9700 0.0000 N 0 0 0 0 0 0 0.0000 0.9700 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8300 -0.4800 0.0000 N 0 0 0 0 0 0 1.6700 0.0000 0.0000 N 0 0 0 0 0 0 2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 3.3400 0.0000 0.0000 C 0 0 0 0 0 0 4.1700 -0.4900 0.0000 C 0 0 0 0 0 0 5.0100 -0.0100 0.0000 C 0 0 0 0 0 0 2.5000 -1.4500 0.0000 O 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 N 0 0 0 0 0 0 -3.3400 0.0000 0.0000 C 0 0 0 0 0 0 -3.3400 0.9700 0.0000 C 0 0 0 0 0 0 -4.1800 1.4500 0.0000 C 0 0 0 0 0 0 -5.0100 0.9700 0.0000 C 0 0 0 0 0 0 -5.0100 0.0000 0.0000 C 0 0 0 0 0 0 -4.1800 -0.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 13 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (3379) R767522 > (3379) C12H21N5O2 > (3379) 267.331237792969 > (3379) > (3379) 43 > (3379) C > (3379) 4 > (3379) MyriaScreenII > (3379) http://myriascreen.com/ > (3379) o1c(nnc1NNC(CCC)=O)NC1CCCCC1 > (3379) N-{[5-(cyclohexylamino)-1,3,4-oxadiazol-2-yl]amino}butanamide > (3379) 7 > (3379) 4 > (3379) 4 > (3379) -3.01523113250732 > (3379) 0.398365885019302 > (3379) 2 > (3379) 3 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -4.2300 0.2400 0.0000 N 0 0 0 0 0 0 -4.2300 -0.7300 0.0000 C 0 0 0 0 0 0 -3.3800 -1.2200 0.0000 N 0 0 0 0 0 0 -2.5400 -0.7300 0.0000 C 0 0 0 0 0 0 -2.5400 0.2400 0.0000 N 0 0 0 0 0 0 -3.3800 0.7300 0.0000 C 0 0 0 0 0 0 -3.3800 1.7100 0.0000 N 0 0 0 0 0 0 -4.2300 2.2000 0.0000 C 0 0 0 0 0 0 -5.0800 1.7100 0.0000 C 0 0 0 0 0 0 -1.6900 -1.2200 0.0000 S 0 0 0 0 0 0 -0.8500 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -1.2200 0.0000 O 0 0 0 0 0 0 0.8500 -0.7300 0.0000 C 0 0 0 0 0 0 0.8500 0.2400 0.0000 N 0 0 0 0 0 0 -0.8500 0.2400 0.0000 N 0 0 0 0 0 0 1.6900 -1.2200 0.0000 S 0 0 0 0 0 0 2.5400 -0.7300 0.0000 C 0 0 0 0 0 0 3.3800 -1.2200 0.0000 C 0 0 0 0 0 0 3.3800 -2.2000 0.0000 O 0 0 0 0 0 0 4.2300 -0.7300 0.0000 C 0 0 0 0 0 0 5.0800 -1.2200 0.0000 C 0 0 0 0 0 0 5.9200 -0.7300 0.0000 C 0 0 0 0 0 0 5.9200 0.2400 0.0000 C 0 0 0 0 0 0 5.0800 0.7300 0.0000 C 0 0 0 0 0 0 4.2300 0.2400 0.0000 C 0 0 0 0 0 0 6.7700 0.7300 0.0000 F 0 0 0 0 0 0 -5.0800 -1.2200 0.0000 N 0 0 0 0 0 0 -5.9200 -0.7300 0.0000 C 0 0 0 0 0 0 -6.7700 -1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 27 2 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 27 28 1 0 28 29 1 0 M END > (3380) R770213 > (3380) C17H18FN7O2S2 > (3380) 435.506317138672 > (3380) > (3380) 43 > (3380) D > (3380) 4 > (3380) MyriaScreenII > (3380) http://myriascreen.com/ > (3380) [nH]\1\c(nc([nH]c1=N/CC)Sc1oc(nn1)SCC(=O)c1ccc(cc1)F)=N/CC > (3380) 2-{5-[2,4-bis(azapropylidene)(1H,3H-1,3,5-triazin-6-ylthio)](1,3,4-oxadiazol-2 -ylthio)}-1-(4-fluorophenyl)ethan-1-one > (3380) 9 > (3380) 4 > (3380) 7 > (3380) -4.17627334594727 > (3380) 1.50620687007904 > (3380) 2 > (3380) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -2.5300 -0.2400 0.0000 S 0 0 0 0 0 0 -3.3800 0.2400 0.0000 C 0 0 0 0 0 0 -3.3800 1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 1.2200 0.0000 N 0 0 0 0 0 0 -1.6900 0.2400 0.0000 C 0 0 0 0 0 0 -0.8500 -0.2400 0.0000 N 0 0 0 0 0 0 -0.8500 -1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 -1.7100 0.0000 C 0 0 0 0 0 0 -1.6900 -2.6800 0.0000 C 0 0 0 0 0 0 -0.8500 -3.1700 0.0000 C 0 0 0 0 0 0 -0.0100 -2.6800 0.0000 C 0 0 0 0 0 0 -0.0100 -1.7100 0.0000 C 0 0 0 0 0 0 -0.8400 1.7100 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 N 0 0 0 0 0 0 0.8400 1.7100 0.0000 C 0 0 0 0 0 0 1.6900 1.2200 0.0000 C 0 0 0 0 0 0 2.5300 1.7100 0.0000 C 0 0 0 0 0 0 2.5300 2.6800 0.0000 C 0 0 0 0 0 0 1.6900 3.1700 0.0000 C 0 0 0 0 0 0 0.8400 2.6800 0.0000 C 0 0 0 0 0 0 3.3800 1.2200 0.0000 C 0 0 0 0 0 0 3.3800 0.2400 0.0000 C 0 0 0 0 0 0 2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 1.6900 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 2.6800 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 13 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 13 25 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 24 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (3381) R771317 > (3381) C20H17N3S2 > (3381) 363.507202148438 > (3381) > (3381) 43 > (3381) E > (3381) 4 > (3381) MyriaScreenII > (3381) http://myriascreen.com/ > (3381) S\1CCN(C1=N/c1ccccc1)C(Nc1c2c(ccc1)cccc2)=S > (3381) (naphthylamino)[2-(phenylazamethylene)(1,3-thiazolidin-3-yl)]methane-1-thione > (3381) 3 > (3381) 4 > (3381) 0 > (3381) -5.37479686737061 > (3381) 5.43637037277222 > (3381) 0 > (3381) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 N 0 0 0 0 0 0 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 N 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 N 0 0 0 0 0 0 -1.7300 2.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 S 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.7500 0.0000 N 0 0 0 0 0 0 4.3300 -1.2500 0.0000 N 0 0 0 0 0 0 2.6000 -2.2500 0.0000 O 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 N 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 15 2 0 13 14 1 0 16 17 1 0 17 18 1 0 M END > (3382) R771635 > (3382) C9H17N7OS > (3382) 271.346557617188 > (3382) > (3382) 43 > (3382) F > (3382) 4 > (3382) MyriaScreenII > (3382) http://myriascreen.com/ > (3382) n1c(nc(nc1NCC)SCC(NN)=O)NCC > (3382) ethyl[6-(ethylamino)-4-(???methylthio)(1,3,5-triazin-2-yl)]amine > (3382) 8 > (3382) 4 > (3382) 4 > (3382) -3.08962941169739 > (3382) 1.0200287103653 > (3382) 1 > (3382) 5 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.8400 -0.4800 0.0000 O 0 0 0 0 0 0 -1.6800 0.0000 0.0000 C 0 0 0 0 0 0 -1.6800 0.9700 0.0000 N 0 0 0 0 0 0 0.0000 0.9700 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8400 -0.4800 0.0000 N 0 0 0 0 0 0 1.6800 0.0000 0.0000 N 0 0 0 0 0 0 2.5200 -0.4900 0.0000 C 0 0 0 0 0 0 2.5200 -1.4600 0.0000 O 0 0 0 0 0 0 3.3600 0.0000 0.0000 C 0 0 0 0 0 0 4.2000 -0.4900 0.0000 C 0 0 0 0 0 0 5.0400 0.0000 0.0000 C 0 0 0 0 0 0 5.0400 0.9700 0.0000 N 0 0 0 0 0 0 4.2000 1.4500 0.0000 C 0 0 0 0 0 0 3.3600 0.9700 0.0000 C 0 0 0 0 0 0 -2.5200 -0.4800 0.0000 N 0 0 0 0 0 0 -3.3600 0.0000 0.0000 C 0 0 0 0 0 0 -3.3600 0.9700 0.0000 C 0 0 0 0 0 0 -4.2000 1.4600 0.0000 C 0 0 0 0 0 0 -5.0400 0.9700 0.0000 C 0 0 0 0 0 0 -5.0400 0.0000 0.0000 C 0 0 0 0 0 0 -4.2000 -0.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (3383) R771821 > (3383) C14H18N6O2 > (3383) 302.336151123047 > (3383) > (3383) 43 > (3383) G > (3383) 4 > (3383) MyriaScreenII > (3383) http://myriascreen.com/ > (3383) o1c(nnc1NNC(=O)c1ccncc1)NC1CCCCC1 > (3383) N-{[5-(cyclohexylamino)(1,3,4-oxadiazol-2-yl)]amino}-4-pyridylcarboxamide > (3383) 8 > (3383) 4 > (3383) 2 > (3383) -3.08719205856323 > (3383) 0.089908555150032 > (3383) 2 > (3383) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -1.6400 0.0000 0.0000 C 0 0 0 0 0 0 -1.6400 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 -1.4200 0.0000 N 0 0 0 0 0 0 0.0000 -0.9500 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.8200 0.4700 0.0000 C 0 0 0 0 0 0 1.6400 0.0000 0.0000 C 0 0 0 0 0 0 1.6400 -0.9500 0.0000 C 0 0 0 0 0 0 0.8200 -1.4200 0.0000 C 0 0 0 0 0 0 0.8200 -2.3700 0.0000 C 0 0 0 0 0 0 1.6400 -2.8400 0.0000 N 0 0 0 0 0 0 2.4600 -1.4200 0.0000 C 0 0 0 0 0 0 2.4600 0.4700 0.0000 C 0 0 0 0 0 0 3.2800 0.0000 0.0000 C 0 0 0 0 0 0 0.8200 1.4200 0.0000 N 0 0 0 0 0 0 0.0000 1.8900 0.0000 C 0 0 0 0 0 0 0.0000 2.8400 0.0000 C 0 0 0 0 0 0 1.6400 2.8400 0.0000 N 0 0 0 0 0 0 1.6400 1.8900 0.0000 C 0 0 0 0 0 0 -2.4600 -1.4200 0.0000 C 0 0 0 0 0 0 -3.2800 -0.9500 0.0000 C 0 0 0 0 0 0 -3.2800 0.0000 0.0000 C 0 0 0 0 0 0 -2.4600 0.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 15 1 0 7 8 1 0 7 13 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 13 14 1 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (3384) R780006 > (3384) C18H15N5 > (3384) 301.350799560547 > (3384) > (3384) 43 > (3384) H > (3384) 4 > (3384) MyriaScreenII > (3384) http://myriascreen.com/ > (3384) c12c(nc3n2c(c(c(c3C#N)C)CC)n2ccnc2)cccc1 > (3384) 3-ethyl-4-imidazolyl-2-methyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile > (3384) 5 > (3384) 4 > (3384) 1 > (3384) -4.70012092590332 > (3384) 3.83709931373596 > (3384) 0 > (3384) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 N 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 N 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.2500 0.0000 O 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 S 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 2.1600 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -2.2500 0.0000 C 0 0 0 0 0 0 3.0300 -3.2500 0.0000 C 0 0 0 0 0 0 2.1600 -3.7500 0.0000 C 0 0 0 0 0 0 1.3000 -3.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 4 12 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 11 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (3385) R780413 > (3385) C19H18N2OS > (3385) 322.430786132813 > (3385) > (3385) 43 > (3385) A > (3385) 5 > (3385) MyriaScreenII > (3385) http://myriascreen.com/ > (3385) c12c(nc(n(c1=O)CC(C)=C)SCc1ccccc1)cccc2 > (3385) 3-(2-methylprop-2-enyl)-2-(phenylmethylthio)-3-hydroquinazolin-4-one > (3385) 3 > (3385) 4 > (3385) 4 > (3385) -5.08945512771606 > (3385) 4.99547100067139 > (3385) 1 > (3385) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.9500 1.9500 0.0000 C 0 0 0 0 0 0 -2.1100 2.4400 0.0000 C 0 0 0 0 0 0 -1.2700 1.9500 0.0000 S 0 0 0 0 0 0 -1.2700 0.9700 0.0000 C 0 0 0 0 0 0 -2.1100 0.4900 0.0000 N 0 0 0 0 0 0 -0.4200 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 0.9700 0.0000 C 0 0 0 0 0 0 0.4200 1.9500 0.0000 O 0 0 0 0 0 0 1.2700 0.4900 0.0000 C 0 0 0 0 0 0 1.2700 -0.4900 0.0000 C 0 0 0 0 0 0 2.1100 -0.9700 0.0000 C 0 0 0 0 0 0 2.9500 -0.4900 0.0000 C 0 0 0 0 0 0 2.9500 0.4900 0.0000 C 0 0 0 0 0 0 2.1100 0.9700 0.0000 C 0 0 0 0 0 0 3.8000 0.9700 0.0000 O 0 0 0 0 0 0 4.6400 0.4900 0.0000 C 0 0 0 0 0 0 3.8000 -0.9700 0.0000 O 0 0 0 0 0 0 4.6400 -0.4900 0.0000 C 0 0 0 0 0 0 2.1100 -1.9500 0.0000 O 0 0 0 0 0 0 1.2700 -2.4400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 -0.9700 0.0000 N 0 0 0 0 0 0 -2.1100 3.4100 0.0000 C 0 0 0 0 0 0 -2.9600 3.9000 0.0000 C 0 0 0 0 0 0 -3.8000 3.4100 0.0000 C 0 0 0 0 0 0 -3.8000 2.4400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 21 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 19 1 0 12 13 1 0 12 17 1 0 13 14 2 0 13 15 1 0 15 16 1 0 17 18 1 0 19 20 1 0 21 22 3 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (3386) R781770 > (3386) C19H16N2O4S > (3386) 368.413116455078 > (3386) > (3386) 43 > (3386) B > (3386) 5 > (3386) MyriaScreenII > (3386) http://myriascreen.com/ > (3386) c12c(sc(n2)/C(=C(/O)c2cc(c(c(c2)OC)OC)OC)C#N)cccc1 > (3386) (2Z)-2-benzothiazol-2-yl-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile > (3386) 6 > (3386) 4 > (3386) 4 > (3386) -4.64414072036743 > (3386) 3.47547721862793 > (3386) 4 > (3386) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9500 0.0000 S 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 N 0 0 0 0 0 0 1.6500 0.9500 0.0000 C 0 0 0 0 0 0 2.4800 0.4800 0.0000 C 0 0 0 0 0 0 3.3000 0.9500 0.0000 C 0 0 0 0 0 0 1.6500 -0.9500 0.0000 O 0 0 0 0 0 0 -1.6500 -0.9500 0.0000 C 0 0 0 0 0 0 -2.4800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.4800 0.4800 0.0000 C 0 0 0 0 0 0 -1.6500 0.9500 0.0000 C 0 0 0 0 0 0 -3.3000 -0.9500 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 1 0 6 7 1 0 7 8 2 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 M END > (3387) R785873 > (3387) C10H8BrNOS > (3387) 270.149658203125 > (3387) > (3387) 43 > (3387) C > (3387) 5 > (3387) MyriaScreenII > (3387) http://myriascreen.com/ > (3387) c12c(sc(n2CC=C)=O)cc(cc1)Br > (3387) 6-bromo-3-prop-2-enyl-3-hydrobenzothiazol-2-one > (3387) 2 > (3387) 4 > (3387) 2 > (3387) -3.99376583099365 > (3387) 3.41772270202637 > (3387) 1 > (3387) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -2.5100 0.0000 0.0000 C 0 0 0 0 0 0 -2.5100 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6700 -1.4500 0.0000 S 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 -1.4500 0.0000 S 0 0 0 0 0 0 0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 1.6700 -1.4500 0.0000 C 0 0 0 0 0 0 2.5100 -0.9700 0.0000 C 0 0 0 0 0 0 2.5100 0.0000 0.0000 C 0 0 0 0 0 0 1.6700 0.4800 0.0000 C 0 0 0 0 0 0 0.8400 0.0000 0.0000 C 0 0 0 0 0 0 3.3500 0.4800 0.0000 N 0 0 0 0 0 0 4.1800 0.0000 0.0000 O 0 0 0 0 0 0 3.3500 1.4500 0.0000 O 0 0 0 0 0 0 -3.3500 -1.4500 0.0000 C 0 0 0 0 0 0 -4.1800 -0.9700 0.0000 C 0 0 0 0 0 0 -4.1800 0.0000 0.0000 C 0 0 0 0 0 0 -3.3500 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 13 15 2 0 16 17 2 0 17 18 1 0 18 19 2 0 M CHG 2 13 1 14 -1 M END > (3388) R786160 > (3388) C13H8N2O2S2 > (3388) 288.350799560547 > (3388) > (3388) 43 > (3388) D > (3388) 5 > (3388) MyriaScreenII > (3388) http://myriascreen.com/ > (3388) c12c(sc(n2)Sc2ccc(cc2)[N+]([O-])=O)cccc1 > (3388) 1-benzothiazol-2-ylthio-4-nitrobenzene > (3388) 4 > (3388) 4 > (3388) 1 > (3388) -4.59802103042603 > (3388) 4.48835039138794 > (3388) 2 > (3388) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.6600 0.0000 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 -1.4400 0.0000 S 0 0 0 0 0 0 0.0000 -0.9600 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 1.6600 0.0000 0.0000 O 0 0 0 0 0 0 2.4900 0.4800 0.0000 C 0 0 0 0 0 0 3.3200 0.0000 0.0000 C 0 0 0 0 0 0 2.4900 1.4400 0.0000 C 0 0 0 0 0 0 0.8300 1.4400 0.0000 O 0 0 0 0 0 0 0.8300 -1.4400 0.0000 S 0 0 0 0 0 0 -2.4900 -1.4400 0.0000 C 0 0 0 0 0 0 -3.3200 -0.9600 0.0000 C 0 0 0 0 0 0 -3.3200 0.0000 0.0000 C 0 0 0 0 0 0 -2.4900 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 1 0 8 9 1 0 8 10 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (3389) R786233 > (3389) C11H11NO2S2 > (3389) 253.345886230469 > (3389) > (3389) 43 > (3389) E > (3389) 5 > (3389) MyriaScreenII > (3389) http://myriascreen.com/ > (3389) c12c(sc(n2C(OC(C)C)=O)=S)cccc1 > (3389) methylethyl 2-thioxo-3-hydrobenzothiazole-3-carboxylate > (3389) 3 > (3389) 4 > (3389) 2 > (3389) -3.93411922454834 > (3389) 2.78074526786804 > (3389) 2 > (3389) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -3.7700 0.2400 0.0000 C 0 0 0 0 0 0 -3.7700 -0.7300 0.0000 C 0 0 0 0 0 0 -2.9300 -1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -2.9300 0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 N 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 2.1000 -2.1800 0.0000 C 0 0 0 0 0 0 3.7700 -2.1800 0.0000 C 0 0 0 0 0 0 3.7700 -1.2100 0.0000 C 0 0 0 0 0 0 2.9300 -0.7300 0.0000 O 0 0 0 0 0 0 -1.2600 1.6900 0.0000 C 0 0 0 0 0 0 -2.1000 2.1800 0.0000 O 0 0 0 0 0 0 -0.4200 2.1800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 18 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 2 0 18 20 1 0 M END > (3390) R786675 > (3390) C16H11NO3 > (3390) 265.268280029297 > (3390) > (3390) 43 > (3390) F > (3390) 5 > (3390) MyriaScreenII > (3390) http://myriascreen.com/ > (3390) c1ccc2c(c1)c(cc(n2)/C=C\c1ccco1)C(=O)O > (3390) 2-((1E)-2-(2-furyl)vinyl)quinoline-4-carboxylic acid > (3390) 4 > (3390) 4 > (3390) 4 > (3390) -4.37227535247803 > (3390) 4.26540613174438 > (3390) 3 > (3390) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.7200 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 N 0 0 0 0 0 0 0.4200 -0.7200 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.7200 0.0000 C 0 0 0 0 0 0 -0.4200 1.6900 0.0000 C 0 0 0 0 0 0 0.4200 2.1700 0.0000 O 0 0 0 0 0 0 -1.2600 2.1700 0.0000 O 0 0 0 0 0 0 1.2600 0.7200 0.0000 C 0 0 0 0 0 0 1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 1.2600 -2.1700 0.0000 C 0 0 0 0 0 0 2.9300 -2.1700 0.0000 C 0 0 0 0 0 0 2.9300 -1.2100 0.0000 C 0 0 0 0 0 0 2.0900 -0.7200 0.0000 S 0 0 0 0 0 0 -2.0900 -1.2100 0.0000 C 0 0 0 0 0 0 -2.9300 -0.7200 0.0000 C 0 0 0 0 0 0 -2.9300 0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 0.7200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 1 0 7 9 2 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (3391) R786756 > (3391) C15H11NO2S > (3391) 269.323883056641 > (3391) > (3391) 43 > (3391) G > (3391) 5 > (3391) MyriaScreenII > (3391) http://myriascreen.com/ > (3391) c12c(nc(c(c1C(O)=O)C)c1cccs1)cccc2 > (3391) 3-methyl-2-(2-thienyl)quinoline-4-carboxylic acid > (3391) 3 > (3391) 4 > (3391) 3 > (3391) -4.45355415344238 > (3391) 4.49852800369263 > (3391) 2 > (3391) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -2.0200 0.0000 0.0000 C 0 0 0 0 0 0 -2.0200 -0.9300 0.0000 C 0 0 0 0 0 0 -1.2100 -1.4000 0.0000 N 0 0 0 0 0 0 -0.4000 -0.9300 0.0000 C 0 0 0 0 0 0 -0.4000 0.0000 0.0000 C 0 0 0 0 0 0 0.4000 0.4700 0.0000 C 0 0 0 0 0 0 1.2100 0.0000 0.0000 C 0 0 0 0 0 0 1.2100 -0.9300 0.0000 O 0 0 0 0 0 0 2.0200 0.4700 0.0000 C 0 0 0 0 0 0 2.8300 0.0000 0.0000 S 0 0 0 0 0 0 3.6400 0.4700 0.0000 C 0 0 0 0 0 0 3.6400 1.4000 0.0000 C 0 0 0 0 0 0 2.0200 1.4000 0.0000 C 0 0 0 0 0 0 -0.8700 0.8100 0.0000 O 0 0 0 0 0 0 0.4000 -1.4000 0.0000 O 0 0 0 0 0 0 -2.8300 -1.4000 0.0000 C 0 0 0 0 0 0 -3.6400 -0.9300 0.0000 C 0 0 0 0 0 0 -3.6400 0.0000 0.0000 C 0 0 0 0 0 0 -2.8300 0.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (3392) R786780 > (3392) C14H11NO3S > (3392) 273.312286376953 > (3392) > (3392) 43 > (3392) H > (3392) 5 > (3392) MyriaScreenII > (3392) http://myriascreen.com/ > (3392) c12c(NC(C2(CC(=O)c2sccc2)O)=O)cccc1 > (3392) 3-hydroxy-3-(2-oxo-2-(2-thienyl)ethyl)indolin-2-one > (3392) 4 > (3392) 4 > (3392) 4 > (3392) -3.60169053077698 > (3392) 1.99931049346924 > (3392) 3 > (3392) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.5900 -0.4600 0.0000 O 0 0 0 0 0 0 -2.3900 0.0000 0.0000 C 0 0 0 0 0 0 -2.3900 0.9200 0.0000 C 0 0 0 0 0 0 -0.7900 0.9200 0.0000 C 0 0 0 0 0 0 -0.8000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.4600 0.0000 C 0 0 0 0 0 0 0.8000 0.0000 0.0000 C 0 0 0 0 0 0 0.8000 0.9200 0.0000 C 0 0 0 0 0 0 1.5900 1.3800 0.0000 N 0 0 0 0 0 0 1.5900 -0.4600 0.0000 C 0 0 0 0 0 0 1.5900 -1.3800 0.0000 C 0 0 0 0 0 0 3.1900 -1.3800 0.0000 C 0 0 0 0 0 0 3.1900 -0.4600 0.0000 C 0 0 0 0 0 0 2.3900 0.0000 0.0000 S 0 0 0 0 0 0 -3.1900 1.3800 0.0000 C 0 0 0 0 0 0 -3.1900 -0.4600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 16 1 0 3 4 1 0 3 15 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 3 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 13 14 1 0 M END > (3393) R786985 > (3393) C13H11NOS > (3393) 229.302474975586 > (3393) > (3393) 43 > (3393) A > (3393) 6 > (3393) MyriaScreenII > (3393) http://myriascreen.com/ > (3393) o1c(c(cc1/C=C(/C#N)c1cccs1)C)C > (3393) (2E)-3-(4,5-dimethyl(2-furyl))-2-(2-thienyl)prop-2-enenitrile > (3393) 2 > (3393) 4 > (3393) 2 > (3393) -4.31286764144897 > (3393) 4.27657461166382 > (3393) 1 > (3393) 0 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -1.6200 -0.2300 0.0000 O 0 0 0 0 0 0 -2.4300 0.2400 0.0000 C 0 0 0 0 0 0 -2.4300 1.1700 0.0000 C 0 0 0 0 0 0 -0.8100 1.1700 0.0000 C 0 0 0 0 0 0 -0.8200 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2300 0.0000 C 0 0 0 0 0 0 0.8100 0.2300 0.0000 C 0 0 0 0 0 0 1.6200 -0.2400 0.0000 C 0 0 0 0 0 0 2.4300 0.2300 0.0000 O 0 0 0 0 0 0 1.6200 -1.1700 0.0000 O 0 0 0 0 0 0 0.8100 1.1700 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 8 10 2 0 M END > (3394) R787000 > (3394) C7H6O3S > (3394) 170.188842773438 > (3394) > (3394) 43 > (3394) B > (3394) 6 > (3394) MyriaScreenII > (3394) http://myriascreen.com/ > (3394) o1cccc1CC(C(O)=O)=S > (3394) 3-(2-furyl)-2-thioxopropanoic acid > (3394) 3 > (3394) 4 > (3394) 4 > (3394) -2.6913640499115 > (3394) 0.682261645793915 > (3394) 3 > (3394) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -2.4100 0.2300 0.0000 S 0 0 0 0 0 0 -3.1900 -0.2200 0.0000 C 0 0 0 0 0 0 -3.1900 -1.1300 0.0000 C 0 0 0 0 0 0 -1.6200 -1.1300 0.0000 C 0 0 0 0 0 0 -1.6300 -0.2200 0.0000 C 0 0 0 0 0 0 -0.7200 -0.2200 0.0000 C 0 0 0 0 0 0 0.0600 -0.6800 0.0000 S 0 0 0 0 0 0 0.8400 -0.2200 0.0000 C 0 0 0 0 0 0 0.8500 0.6800 0.0000 C 0 0 0 0 0 0 -0.7200 0.6800 0.0000 C 0 0 0 0 0 0 1.6200 -0.6800 0.0000 C 0 0 0 0 0 0 2.4100 -0.2300 0.0000 N 0 0 0 0 0 0 3.1900 -0.6800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 11 12 2 0 12 13 1 0 M END > (3395) R787051 > (3395) C9H7NOS2 > (3395) 209.292724609375 > (3395) > (3395) 43 > (3395) C > (3395) 6 > (3395) MyriaScreenII > (3395) http://myriascreen.com/ > (3395) s1cccc1c1sc(cc1)/C=N\O > (3395) (hydroxyimino)(5-(2-thienyl)(2-thienyl))methane > (3395) 2 > (3395) 4 > (3395) 3 > (3395) -3.77514934539795 > (3395) 3.36379814147949 > (3395) 1 > (3395) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -1.2200 -0.6700 0.0000 S 0 0 0 0 0 0 -2.0000 -0.2200 0.0000 C 0 0 0 0 0 0 -2.0000 0.6800 0.0000 C 0 0 0 0 0 0 -0.4400 0.6800 0.0000 C 0 0 0 0 0 0 -0.4500 -0.2200 0.0000 C 0 0 0 0 0 0 0.4500 -0.2200 0.0000 C 0 0 0 0 0 0 1.2300 -0.6700 0.0000 S 0 0 0 0 0 0 2.0000 -0.2200 0.0000 C 0 0 0 0 0 0 2.0100 0.6800 0.0000 C 0 0 0 0 0 0 0.4500 0.6800 0.0000 C 0 0 0 0 0 0 2.7800 -0.6800 0.0000 C 0 0 0 0 0 0 -2.7800 -0.6700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 12 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 M END > (3396) R787132 > (3396) C10H10S2 > (3396) 194.321395874023 > (3396) > (3396) 43 > (3396) D > (3396) 6 > (3396) MyriaScreenII > (3396) http://myriascreen.com/ > (3396) s1c(ccc1c1sc(cc1)C)C > (3396) 2-methyl-5-(5-methyl(2-thienyl))thiophene > (3396) 0 > (3396) 4 > (3396) 1 > (3396) -4.33046245574951 > (3396) 4.88752555847168 > (3396) 0 > (3396) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 N 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 N 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (3397) R787396 > (3397) C16H30N2O2 > (3397) 282.426483154297 > (3397) > (3397) 43 > (3397) E > (3397) 6 > (3397) MyriaScreenII > (3397) http://myriascreen.com/ > (3397) C1CCCN(C1)CC1OCC(OC1)CN1CCCCC1 > (3397) 2,5-bis(piperidylmethyl)-1,4-dioxane > (3397) 4 > (3397) 4 > (3397) 2 > (3397) -3.98978638648987 > (3397) 1.89859390258789 > (3397) 2 > (3397) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 O 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 3.9000 -0.5000 0.0000 O 0 0 0 0 0 0 3.0300 -2.0000 0.0000 O 0 0 0 0 0 0 1.3000 2.0000 0.0000 Br 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 17 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 14 16 2 0 M CHG 2 14 1 15 -1 M END > (3398) R787647 > (3398) C12H7Br2NO3 > (3398) 373.000518798828 > (3398) > (3398) 43 > (3398) F > (3398) 6 > (3398) MyriaScreenII > (3398) http://myriascreen.com/ > (3398) c1(ccc(cc1)Oc1c(cc(cc1)[N+]([O-])=O)Br)Br > (3398) 2-bromo-1-(4-bromophenoxy)-4-nitrobenzene > (3398) 4 > (3398) 4 > (3398) 1 > (3398) -4.56324481964111 > (3398) 4.80143117904663 > (3398) 3 > (3398) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 19 0 0 0 0 0 0 0 0999 V2000 -1.8000 0.4200 0.0000 C 0 0 0 0 0 0 -1.8000 1.4300 0.0000 C 0 0 0 0 0 0 -0.9300 1.9400 0.0000 C 0 0 0 0 0 0 -0.0500 1.4300 0.0000 C 0 0 0 0 0 0 -0.0500 0.4200 0.0000 C 0 0 0 0 0 0 -0.5600 -0.4600 0.0000 C 0 0 0 0 0 0 -1.3300 -0.1900 0.0000 C 0 0 0 0 0 0 -2.3100 -0.4600 0.0000 C 0 0 0 0 0 0 -1.3300 0.8200 0.0000 C 0 0 0 0 0 0 -0.8200 0.1600 0.0000 C 0 0 0 0 0 0 0.8300 -0.0900 0.0000 N 0 0 0 0 0 0 1.8000 0.1800 0.0000 C 0 0 0 0 0 0 2.0600 -0.8000 0.0000 C 0 0 0 0 0 0 1.0900 -1.0600 0.0000 C 0 0 0 0 0 0 0.5800 -1.9400 0.0000 O 0 0 0 0 0 0 2.8100 0.1800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 5 10 1 0 5 11 1 0 6 7 1 0 7 8 1 0 7 9 1 0 11 12 1 0 11 14 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 2 0 M END > (3399) R787922 > (3399) C14H21NO > (3399) 219.326873779297 > (3399) > (3399) 43 > (3399) G > (3399) 6 > (3399) MyriaScreenII > (3399) http://myriascreen.com/ > (3399) C12CC3CC(CC(C1)C3)(C2)N1C(CC1=O)C > (3399) 1-adamantanyl-4-methylazetidin-2-one > (3399) 2 > (3399) 4 > (3399) 0 > (3399) -4.38638067245483 > (3399) 4.46281290054321 > (3399) 1 > (3399) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.0900 -5.8800 0.0000 C 0 0 0 0 0 0 -2.9900 -5.4400 0.0000 C 0 0 0 0 0 0 -3.2200 -4.4700 0.0000 C 0 0 0 0 0 0 -2.5900 -3.6900 0.0000 C 0 0 0 0 0 0 -1.5900 -3.6900 0.0000 C 0 0 0 0 0 0 -0.9700 -4.4700 0.0000 C 0 0 0 0 0 0 -1.1900 -5.4400 0.0000 C 0 0 0 0 0 0 -1.2800 -2.7400 0.0000 C 0 0 0 0 0 0 -2.0900 -2.1500 0.0000 C 0 0 0 0 0 0 -2.9000 -2.7400 0.0000 C 0 0 0 0 0 0 -0.2800 -2.7400 0.0000 C 0 0 0 0 0 0 0.2200 -1.8700 0.0000 N 0 0 0 0 0 0 1.2200 -1.8700 0.0000 C 0 0 0 0 0 0 1.7200 -1.0100 0.0000 C 0 0 0 0 0 0 1.2200 -0.1400 0.0000 N 0 0 0 0 0 0 0.2200 -0.1400 0.0000 C 0 0 0 0 0 0 -0.2800 -1.0100 0.0000 C 0 0 0 0 0 0 1.7200 0.7300 0.0000 C 0 0 0 0 0 0 2.7200 0.7300 0.0000 C 0 0 0 0 0 0 3.2200 1.5900 0.0000 C 0 0 0 0 0 0 2.7200 2.4600 0.0000 C 0 0 0 0 0 0 1.7200 2.4600 0.0000 C 0 0 0 0 0 0 1.2200 1.5900 0.0000 C 0 0 0 0 0 0 3.2200 3.3300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 7 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 10 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 2 0 8 11 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 18 1 0 16 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (3400) R787930 > (3400) C21H21FN2 > (3400) 320.409637451172 > (3400) > (3400) 43 > (3400) H > (3400) 6 > (3400) MyriaScreenII > (3400) http://myriascreen.com/ > (3400) c1ccc2c(cc1)c(cc2)CN1CCN(CC1)c1ccc(cc1)F > (3400) 1-(azulenylmethyl)-4-(4-fluorophenyl)piperazine > (3400) 2 > (3400) 4 > (3400) 1 > (3400) -5.24941825866699 > (3400) 5.48832654953003 > (3400) 0 > (3400) 0 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 2.4800 -0.0900 0.0000 C 0 0 0 0 0 0 2.4800 0.9300 0.0000 C 0 0 0 0 0 0 1.6000 1.4500 0.0000 O 0 0 0 0 0 0 0.7200 0.9300 0.0000 C 0 0 0 0 0 0 0.7100 -0.0900 0.0000 C 0 0 0 0 0 0 1.5900 -0.5900 0.0000 C 0 0 0 0 0 0 1.5900 -1.6000 0.0000 O 0 0 0 0 0 0 -0.1600 -0.5800 0.0000 C 0 0 0 0 0 0 -1.0300 -0.0800 0.0000 C 0 0 0 0 0 0 -1.0300 0.9300 0.0000 C 0 0 0 0 0 0 -0.1600 1.4300 0.0000 C 0 0 0 0 0 0 -1.9000 1.4300 0.0000 O 0 0 0 0 0 0 -2.4700 1.1000 0.0000 C 0 0 0 0 0 0 -3.3400 1.6000 0.0000 C 0 0 0 0 0 0 -3.3400 2.6100 0.0000 C 0 0 0 0 0 0 -2.4700 3.1200 0.0000 F 0 0 0 0 0 0 -4.2100 3.1200 0.0000 C 0 0 0 0 0 0 -5.0800 2.6100 0.0000 C 0 0 0 0 0 0 -5.0800 1.5900 0.0000 C 0 0 0 0 0 0 -4.2100 1.1000 0.0000 C 0 0 0 0 0 0 -2.4700 0.0900 0.0000 O 0 0 0 0 0 0 3.3600 1.4300 0.0000 C 0 0 0 0 0 0 4.2300 0.9300 0.0000 F 0 0 0 0 0 0 3.3600 2.4400 0.0000 F 0 0 0 0 0 0 3.6100 0.4600 0.0000 F 0 0 0 0 0 0 3.3500 -0.6000 0.0000 C 0 0 0 0 0 0 3.3400 -1.6100 0.0000 C 0 0 0 0 0 0 2.4600 -2.1100 0.0000 O 0 0 0 0 0 0 2.4500 -3.1200 0.0000 C 0 0 0 0 0 0 4.2100 -2.1100 0.0000 C 0 0 0 0 0 0 5.0800 -1.6100 0.0000 C 0 0 0 0 0 0 5.0800 -0.6000 0.0000 C 0 0 0 0 0 0 4.2100 -0.0900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 1 0 4 11 2 0 5 6 1 0 5 8 2 0 6 7 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 21 2 0 14 15 2 0 14 20 1 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 1 0 22 24 1 0 22 25 1 0 26 27 2 0 26 33 1 0 27 28 1 0 27 30 1 0 28 29 1 0 30 31 2 0 31 32 1 0 32 33 2 0 M END > (3401) ST081483 > (3401) C24H14F4O5 > (3401) 458.365783691406 > (3401) > (3401) 43 > (3401) A > (3401) 7 > (3401) MyriaScreenII > (3401) http://myriascreen.com/ > (3401) c1(c(oc2c(c1=O)ccc(OC(c1c(F)cccc1)=O)c2)C(F)(F)F)c1c(OC)cccc1 > (3401) 3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl 2-fluorobenzoate > (3401) 5 > (3401) 4 > (3401) 5 > (3401) -5.44861125946045 > (3401) 5.35526895523071 > (3401) 5 > (3401) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2300 0.0000 C 0 0 0 0 0 0 -0.8700 0.2700 0.0000 C 0 0 0 0 0 0 -1.7400 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7400 -1.2400 0.0000 C 0 0 0 0 0 0 -0.8600 -1.7400 0.0000 N 0 0 0 0 0 0 0.0000 -1.2400 0.0000 C 0 0 0 0 0 0 0.8800 -1.7400 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2600 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 C 0 0 0 0 0 0 -5.1900 -0.2500 0.0000 O 0 0 0 0 0 0 -4.3500 1.2500 0.0000 O 0 0 0 0 0 0 -3.4900 1.7500 0.0000 C 0 0 0 0 0 0 -0.8800 1.2600 0.0000 O 0 0 0 0 0 0 0.8600 0.2700 0.0000 C 0 0 0 0 0 0 1.7300 -0.2300 0.0000 N 0 0 0 0 0 0 2.5800 0.3000 0.0000 C 0 0 0 0 0 0 3.4600 -0.2100 0.0000 C 0 0 0 0 0 0 3.4700 -1.2100 0.0000 C 0 0 0 0 0 0 2.6100 -1.7100 0.0000 C 0 0 0 0 0 0 1.7400 -1.2300 0.0000 C 0 0 0 0 0 0 4.3300 -1.7000 0.0000 C 0 0 0 0 0 0 5.1900 -1.2000 0.0000 C 0 0 0 0 0 0 5.1900 -0.2000 0.0000 C 0 0 0 0 0 0 4.3200 0.3000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 8 2 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 17 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 2 0 20 27 1 0 21 22 1 0 21 24 1 0 22 23 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (3402) ST081565 > (3402) C22H22N2O3 > (3402) 362.428375244141 > (3402) > (3402) 43 > (3402) B > (3402) 7 > (3402) MyriaScreenII > (3402) http://myriascreen.com/ > (3402) c1(c(c2cc(C(=O)OC)ccc2nc1C)O)CN1Cc2ccccc2CC1 > (3402) methyl 4-hydroxy-2-methyl-3-(2-1,2,3,4-tetrahydroisoquinolylmethyl)quinoline-6 -carboxylate > (3402) 5 > (3402) 4 > (3402) 5 > (3402) -5.04124546051025 > (3402) 4.62861776351929 > (3402) 3 > (3402) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.2900 0.2300 0.0000 C 0 0 0 0 0 0 -2.1600 0.7300 0.0000 C 0 0 0 0 0 0 -3.0300 0.2300 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7700 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2600 0.0000 C 0 0 0 0 0 0 -1.2900 -0.7700 0.0000 C 0 0 0 0 0 0 -0.4400 -1.2700 0.0000 F 0 0 0 0 0 0 -2.1600 -2.2500 0.0000 F 0 0 0 0 0 0 -3.9000 -1.2600 0.0000 F 0 0 0 0 0 0 -3.9000 0.7300 0.0000 F 0 0 0 0 0 0 -2.1600 1.7400 0.0000 F 0 0 0 0 0 0 -0.4400 0.7500 0.0000 C 0 0 0 0 0 0 0.4400 0.2500 0.0000 O 0 0 0 0 0 0 1.2900 0.7400 0.0000 C 0 0 0 0 0 0 2.1700 0.2400 0.0000 C 0 0 0 0 0 0 3.0300 0.7400 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 3.9000 2.2400 0.0000 Br 0 0 0 0 0 0 2.1500 2.2500 0.0000 C 0 0 0 0 0 0 1.2900 1.7400 0.0000 C 0 0 0 0 0 0 -0.4400 1.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 12 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 8 1 0 6 7 1 0 12 13 1 0 12 21 2 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 M END > (3403) ST081594 > (3403) C13H4BrF5O2 > (3403) 367.069580078125 > (3403) > (3403) 43 > (3403) C > (3403) 7 > (3403) MyriaScreenII > (3403) http://myriascreen.com/ > (3403) c1(c(c(F)c(c(c1F)F)F)F)C(Oc1ccc(cc1)Br)=O > (3403) 4-bromophenyl 2,3,4,5,6-pentafluorobenzoate > (3403) 2 > (3403) 4 > (3403) 1 > (3403) -4.3765082359314 > (3403) 4.51258754730225 > (3403) 2 > (3403) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 1 0 0 0 0 0999 V2000 -3.6800 -2.5100 0.0000 S 0 0 0 0 0 0 -2.7500 -2.1400 0.0000 C 0 0 0 0 0 0 -2.8000 -1.1500 0.0000 C 0 0 2 0 0 0 -3.4200 -1.9300 0.0000 H 0 0 0 0 0 0 -2.2600 -0.3100 0.0000 N 0 0 0 0 0 0 -2.9000 0.4700 0.0000 C 0 0 0 0 0 0 -3.8300 0.1000 0.0000 S 0 0 0 0 0 0 -3.7700 -0.8900 0.0000 C 0 0 1 0 0 0 -4.7000 -0.5300 0.0000 H 0 0 0 0 0 0 -4.3100 -1.7300 0.0000 C 0 0 0 0 0 0 -2.6600 1.4500 0.0000 S 0 0 0 0 0 0 -1.2600 -0.2500 0.0000 C 0 0 0 0 0 0 -0.7200 -1.0900 0.0000 C 0 0 0 0 0 0 0.2900 -1.0300 0.0000 C 0 0 0 0 0 0 0.7400 -0.1400 0.0000 N 0 0 0 0 0 0 1.7400 -0.3000 0.0000 C 0 0 0 0 0 0 1.8700 -1.2900 0.0000 C 0 0 0 0 0 0 1.0000 -1.7500 0.0000 S 0 0 0 0 0 0 2.4700 0.3800 0.0000 C 0 0 0 0 0 0 3.4300 0.0900 0.0000 C 0 0 0 0 0 0 4.1500 0.7700 0.0000 C 0 0 0 0 0 0 3.9300 1.7400 0.0000 C 0 0 0 0 0 0 2.9800 2.0300 0.0000 C 0 0 0 0 0 0 2.2400 1.3500 0.0000 C 0 0 0 0 0 0 4.6600 2.4100 0.0000 O 0 0 0 0 0 0 4.4400 3.3700 0.0000 C 0 0 0 0 0 0 -4.6600 -2.7300 0.0000 O 0 0 0 0 0 0 -3.1700 -3.3700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 27 2 0 1 28 2 0 3 2 1 0 3 4 1 6 3 5 1 0 3 8 1 0 5 6 1 0 5 12 1 0 6 7 1 0 6 11 2 0 8 7 1 0 8 9 1 6 8 10 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 1 0 M END > (3404) ST081622 > (3404) C17H18N2O3S4 > (3404) 426.605590820313 > (3404) > (3404) 43 > (3404) D > (3404) 7 > (3404) MyriaScreenII > (3404) http://myriascreen.com/ > (3404) S1(C[C@@H]2N(CCc3nc(c4ccc(cc4)OC)cs3)C(S[C@H]2C1)=S)(=O)=O > (3404) (3aS,6aS)-4-{2-[4-(4-methoxyphenyl)(1,3-thiazol-2-yl)]ethyl}-5-thioxo-1,3,4,6, 3a,6a-hexahydro-2,6-dithia-4-azapentalene-2,2-dione > (3404) 5 > (3404) 4 > (3404) 3 > (3404) -4.56044387817383 > (3404) 2.2226676940918 > (3404) 3 > (3404) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.4100 0.1900 0.0000 N 0 0 0 0 0 0 -2.5200 1.0000 0.0000 C 0 0 0 0 0 0 -3.2900 1.3200 0.0000 N 0 0 0 0 0 0 -3.8400 -0.0100 0.0000 N 0 0 0 0 0 0 -3.0700 -0.3300 0.0000 C 0 0 0 0 0 0 -3.4800 -1.3200 0.0000 C 0 0 0 0 0 0 -2.1300 1.9500 0.0000 C 0 0 0 0 0 0 -1.3700 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4000 0.1900 0.0000 C 0 0 0 0 0 0 0.4000 -0.3900 0.0000 C 0 0 0 0 0 0 1.3100 0.0400 0.0000 C 0 0 0 0 0 0 2.1300 -0.5400 0.0000 C 0 0 0 0 0 0 3.0200 -0.1300 0.0000 O 0 0 0 0 0 0 3.8400 -0.6900 0.0000 C 0 0 0 0 0 0 2.0300 -1.5400 0.0000 C 0 0 0 0 0 0 1.1200 -1.9500 0.0000 C 0 0 0 0 0 0 0.3100 -1.3700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 17 2 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 2 0 16 17 1 0 M END > (3405) ST081677 > (3405) C12H14N4O > (3405) 230.269515991211 > (3405) > (3405) 43 > (3405) E > (3405) 7 > (3405) MyriaScreenII > (3405) http://myriascreen.com/ > (3405) n1(c(nnc1C)C) =C\c1cc(OC)ccc1 > (3405) 1-[(1E)-2-(3,5-dimethyl(1,2,4-triazol-4-yl))-2-azavinyl]-3-methoxybenzene > (3405) 5 > (3405) 4 > (3405) 2 > (3405) -4.00843811035156 > (3405) 3.19725799560547 > (3405) 1 > (3405) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.1800 -0.7800 0.0000 C 0 0 0 0 0 0 -2.8100 -1.5500 0.0000 S 0 0 0 0 0 0 -3.7200 -1.1900 0.0000 C 0 0 0 0 0 0 -3.6800 -0.1900 0.0000 C 0 0 0 0 0 0 -2.7100 0.0700 0.0000 C 0 0 0 0 0 0 -2.4500 1.0400 0.0000 C 0 0 0 0 0 0 -3.1500 1.7300 0.0000 C 0 0 0 0 0 0 -4.1100 1.4700 0.0000 C 0 0 0 0 0 0 -4.3700 0.5200 0.0000 C 0 0 0 0 0 0 -1.1800 -0.8400 0.0000 C 0 0 0 0 0 0 -0.6400 0.0100 0.0000 N 0 0 0 0 0 0 0.3800 -0.0500 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 1.8300 -1.0200 0.0000 C 0 0 0 0 0 0 2.3700 -0.1700 0.0000 C 0 0 0 0 0 0 3.3700 -0.2300 0.0000 C 0 0 0 0 0 0 4.3700 -0.3100 0.0000 C 0 0 0 0 0 0 3.3100 -1.2500 0.0000 C 0 0 0 0 0 0 3.4300 0.7600 0.0000 C 0 0 0 0 0 0 1.9200 0.7200 0.0000 C 0 0 0 0 0 0 0.9200 0.7800 0.0000 C 0 0 0 0 0 0 -0.7300 -1.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 10 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 22 2 0 11 12 1 0 12 13 2 0 12 21 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 20 1 0 16 17 1 0 16 18 1 0 16 19 1 0 20 21 2 0 M END > (3406) ST081868 > (3406) C19H23NOS > (3406) 313.463745117188 > (3406) > (3406) 43 > (3406) F > (3406) 7 > (3406) MyriaScreenII > (3406) http://myriascreen.com/ > (3406) c1(scc2c1CCCC2)C(Nc1ccc(C(C)(C)C)cc1)=O > (3406) N-[4-(tert-butyl)phenyl]-4,5,6,7-tetrahydrobenzo[2,1-c]thiobenzamide > (3406) 2 > (3406) 3 > (3406) 1 > (3406) -5.40511846542358 > (3406) 6.59246063232422 > (3406) 1 > (3406) 1 $$$$ 12131116032D http://www.chemnavigator.com 9 10 0 0 0 0 0 0 0 0999 V2000 0.5000 -1.1200 0.0000 C 0 0 0 0 0 0 1.1500 -0.3300 0.0000 C 0 0 0 0 0 0 0.9300 0.6600 0.0000 N 0 0 0 0 0 0 0.0100 1.1200 0.0000 C 0 0 0 0 0 0 -0.9100 0.6900 0.0000 C 0 0 0 0 0 0 -1.1500 -0.3000 0.0000 C 0 0 0 0 0 0 -0.5200 -1.1100 0.0000 N 0 0 0 0 0 0 0.3600 -0.5900 0.0000 C 0 0 0 0 0 0 0.5100 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 M END > (3407) ST082174 > (3407) C7H14N2 > (3407) 126.201637268066 > (3407) 2HCL > (3407) 43 > (3407) G > (3407) 7 > (3407) MyriaScreenII > (3407) http://myriascreen.com/ > (3407) C1CNC2CCN1CC2 > (3407) 1,4-diazabicyclo[3.2.2]nonane > (3407) 2 > (3407) 4 > (3407) 0 > (3407) -2.53720593452454 > (3407) 9.88376215100288E-02 > (3407) 0 > (3407) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -3.4700 1.5000 0.0000 C 0 0 0 0 0 0 -3.4700 0.4900 0.0000 C 0 0 0 0 0 0 -2.6000 -0.0100 0.0000 C 0 0 0 0 0 0 -1.7300 0.4900 0.0000 C 0 0 0 0 0 0 -1.7400 1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 2.0000 0.0000 C 0 0 0 0 0 0 -0.8600 0.0000 0.0000 C 0 0 0 0 0 0 -0.8600 -1.0000 0.0000 O 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 N 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.9900 0.0000 C 0 0 0 0 0 0 3.4700 -1.4900 0.0000 C 0 0 0 0 0 0 4.3300 -0.9900 0.0000 C 0 0 0 0 0 0 4.3300 0.0100 0.0000 C 0 0 0 0 0 0 3.4600 0.5100 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 -3.0000 0.0000 C 0 0 0 0 0 0 1.7400 -2.4900 0.0000 C 0 0 0 0 0 0 1.7300 -1.4900 0.0000 C 0 0 0 0 0 0 -4.3300 2.0000 0.0000 C 0 0 0 0 0 0 -5.2000 1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 18 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 25 1 0 M END > (3408) ST082176 > (3408) C23H23NO > (3408) 329.441772460938 > (3408) > (3408) 43 > (3408) H > (3408) 7 > (3408) MyriaScreenII > (3408) http://myriascreen.com/ > (3408) c1(ccc(cc1)C(=O)CC(Nc1ccccc1)c1ccccc1)CC > (3408) 1-(4-ethylphenyl)-3-phenyl-3-(phenylamino)propan-1-one > (3408) 2 > (3408) 3 > (3408) 3 > (3408) -5.5065450668335 > (3408) 6.27391147613525 > (3408) 1 > (3408) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -3.4700 2.0000 0.0000 C 0 0 0 0 0 0 -3.4700 0.9900 0.0000 C 0 0 0 0 0 0 -2.6000 0.4900 0.0000 C 0 0 0 0 0 0 -1.7300 0.9900 0.0000 C 0 0 0 0 0 0 -1.7400 2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 2.5000 0.0000 C 0 0 0 0 0 0 -0.8600 0.5000 0.0000 C 0 0 0 0 0 0 -0.8600 -0.5000 0.0000 O 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 N 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 3.4700 -0.9900 0.0000 C 0 0 0 0 0 0 4.3300 -0.4900 0.0000 C 0 0 0 0 0 0 4.3300 0.5100 0.0000 C 0 0 0 0 0 0 3.4600 1.0100 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 1.7400 -1.9900 0.0000 C 0 0 0 0 0 0 1.7300 -0.9900 0.0000 C 0 0 0 0 0 0 0.8600 -3.4900 0.0000 Cl 0 0 0 0 0 0 -4.3300 2.4900 0.0000 C 0 0 0 0 0 0 -5.2000 2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 18 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 25 26 1 0 M END > (3409) ST082177 > (3409) C23H22ClNO > (3409) 363.886505126953 > (3409) > (3409) 43 > (3409) A > (3409) 8 > (3409) MyriaScreenII > (3409) http://myriascreen.com/ > (3409) c1(ccc(cc1)C(=O)CC(Nc1ccccc1)c1ccc(cc1)Cl)CC > (3409) 3-(4-chlorophenyl)-1-(4-ethylphenyl)-3-(phenylamino)propan-1-one > (3409) 2 > (3409) 3 > (3409) 3 > (3409) -5.76657867431641 > (3409) 6.87552356719971 > (3409) 1 > (3409) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -3.4700 2.2500 0.0000 C 0 0 0 0 0 0 -3.4700 1.2400 0.0000 C 0 0 0 0 0 0 -2.6000 0.7400 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -1.7400 2.2500 0.0000 C 0 0 0 0 0 0 -2.6000 2.7500 0.0000 C 0 0 0 0 0 0 -0.8600 0.7500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.2500 0.0000 O 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 N 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2400 0.0000 C 0 0 0 0 0 0 3.4700 -0.7400 0.0000 C 0 0 0 0 0 0 4.3300 -0.2400 0.0000 C 0 0 0 0 0 0 4.3300 0.7600 0.0000 C 0 0 0 0 0 0 3.4600 1.2600 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -2.2400 0.0000 C 0 0 0 0 0 0 1.7400 -1.7400 0.0000 C 0 0 0 0 0 0 1.7300 -0.7400 0.0000 C 0 0 0 0 0 0 0.8700 -3.2400 0.0000 C 0 0 0 0 0 0 0.0100 -3.7500 0.0000 C 0 0 0 0 0 0 1.7400 -3.7400 0.0000 C 0 0 0 0 0 0 -0.0900 -2.9900 0.0000 C 0 0 0 0 0 0 -4.3300 2.7500 0.0000 C 0 0 0 0 0 0 -5.2000 2.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 18 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 1 0 24 26 1 0 24 27 1 0 28 29 1 0 M END > (3410) ST082180 > (3410) C27H31NO > (3410) 385.549285888672 > (3410) > (3410) 43 > (3410) B > (3410) 8 > (3410) MyriaScreenII > (3410) http://myriascreen.com/ > (3410) c1(CC)ccc(cc1)C(=O)CC(Nc1ccccc1)c1ccc(cc1)C(C)(C)C > (3410) 3-[4-(tert-butyl)phenyl]-1-(4-ethylphenyl)-3-(phenylamino)propan-1-one > (3410) 2 > (3410) 3 > (3410) 3 > (3410) -6.44004249572754 > (3410) 8.29959487915039 > (3410) 1 > (3410) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.7800 -2.1500 0.0000 C 0 0 0 0 0 0 -2.7800 -3.1600 0.0000 C 0 0 0 0 0 0 -1.9100 -3.6600 0.0000 C 0 0 0 0 0 0 -1.0500 -3.1600 0.0000 C 0 0 0 0 0 0 -1.0500 -2.1500 0.0000 C 0 0 0 0 0 0 -1.9200 -1.6500 0.0000 C 0 0 0 0 0 0 -0.0900 -1.8400 0.0000 C 0 0 0 0 0 0 0.5000 -2.6500 0.0000 C 0 0 0 0 0 0 -0.0900 -3.4700 0.0000 N 0 0 0 0 0 0 0.2100 -0.8800 0.0000 C 0 0 0 0 0 0 1.1900 -0.6800 0.0000 O 0 0 0 0 0 0 -0.4600 -0.1400 0.0000 C 0 0 0 0 0 0 -0.1500 0.8100 0.0000 N 0 0 0 0 0 0 0.8300 1.0100 0.0000 C 0 0 0 0 0 0 1.1400 1.9600 0.0000 C 0 0 0 0 0 0 2.1100 2.1700 0.0000 C 0 0 0 0 0 0 2.7800 1.4300 0.0000 C 0 0 0 0 0 0 2.4700 0.4800 0.0000 C 0 0 0 0 0 0 1.5000 0.2700 0.0000 C 0 0 0 0 0 0 0.4800 2.7100 0.0000 C 0 0 0 0 0 0 0.7900 3.6600 0.0000 O 0 0 0 0 0 0 -0.5000 2.5000 0.0000 N 0 0 0 0 0 0 -1.1700 3.2400 0.0000 C 0 0 0 0 0 0 -1.4300 -0.3500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 24 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 20 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 2 0 20 22 1 0 22 23 1 0 M END > (3411) ST082211 > (3411) C18H15N3O3 > (3411) 321.335510253906 > (3411) > (3411) 43 > (3411) C > (3411) 8 > (3411) MyriaScreenII > (3411) http://myriascreen.com/ > (3411) c1ccc2[nH]cc(c2c1)C(=O)C(Nc1c(cccc1)C(=O)NC)=O > (3411) 2-indol-3-yl-N-[2-(N-methylcarbamoyl)phenyl]-2-oxoacetamide > (3411) 6 > (3411) 4 > (3411) 3 > (3411) -3.94634628295898 > (3411) 2.21126651763916 > (3411) 3 > (3411) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 1.8800 -3.8800 0.0000 C 0 0 0 0 0 0 1.3100 -4.6800 0.0000 C 0 0 0 0 0 0 0.3300 -4.5900 0.0000 C 0 0 0 0 0 0 -0.0800 -3.6900 0.0000 C 0 0 0 0 0 0 0.5000 -2.8800 0.0000 C 0 0 0 0 0 0 1.4800 -2.9800 0.0000 C 0 0 0 0 0 0 -0.0900 -2.0800 0.0000 C 0 0 0 0 0 0 -1.0300 -2.4000 0.0000 C 0 0 0 0 0 0 -1.0200 -3.3900 0.0000 N 0 0 0 0 0 0 0.2100 -1.1500 0.0000 C 0 0 0 0 0 0 1.1700 -0.9400 0.0000 O 0 0 0 0 0 0 -0.4500 -0.4100 0.0000 C 0 0 0 0 0 0 -0.1500 0.5200 0.0000 N 0 0 0 0 0 0 0.8200 0.7300 0.0000 C 0 0 0 0 0 0 1.1300 1.6600 0.0000 C 0 0 0 0 0 0 2.0800 1.8600 0.0000 C 0 0 0 0 0 0 2.7400 1.1400 0.0000 C 0 0 0 0 0 0 2.4400 0.2000 0.0000 C 0 0 0 0 0 0 1.4800 0.0000 0.0000 C 0 0 0 0 0 0 0.4700 2.3900 0.0000 C 0 0 0 0 0 0 0.7800 3.3300 0.0000 O 0 0 0 0 0 0 -0.4900 2.1900 0.0000 N 0 0 0 0 0 0 -1.1500 2.9200 0.0000 C 0 0 0 0 0 0 -2.1100 2.6700 0.0000 C 0 0 0 0 0 0 -1.4100 3.8800 0.0000 C 0 0 0 0 0 0 -1.4100 -0.6200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 26 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 20 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 24 25 1 0 M END > (3412) ST082213 > (3412) C20H17N3O3 > (3412) 347.373413085938 > (3412) > (3412) 43 > (3412) D > (3412) 8 > (3412) MyriaScreenII > (3412) http://myriascreen.com/ > (3412) c1ccc2[nH]cc(c2c1)C(=O)C(=O)Nc1c(cccc1)C(=O)NC1CC1 > (3412) N-[2-(N-cyclopropylcarbamoyl)phenyl]-2-indol-3-yl-2-oxoacetamide > (3412) 6 > (3412) 4 > (3412) 4 > (3412) -4.28266906738281 > (3412) 2.99301075935364 > (3412) 3 > (3412) 3 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7400 0.0000 C 0 0 0 0 0 0 -0.4400 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3100 -2.2400 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7400 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7400 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2400 0.0000 C 0 0 0 0 0 0 0.4400 0.7500 0.0000 C 0 0 0 0 0 0 1.3100 1.2500 0.0000 C 0 0 0 0 0 0 1.3100 2.2500 0.0000 O 0 0 0 0 0 0 2.1700 0.7500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 11 1 0 2 3 2 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > (3413) ST082241 > (3413) C12H11NO > (3413) 185.225479125977 > (3413) > (3413) 43 > (3413) E > (3413) 8 > (3413) MyriaScreenII > (3413) http://myriascreen.com/ > (3413) c1(c2c(ccc1)cccc2)CC(=O)N > (3413) 2-naphthylacetamide > (3413) 2 > (3413) 4 > (3413) 2 > (3413) -3.33702301979065 > (3413) 1.96551847457886 > (3413) 1 > (3413) 2 $$$$ 12131116032D http://www.chemnavigator.com 37 40 0 0 1 0 0 0 0 0999 V2000 2.2300 0.1100 0.0000 C 0 0 2 0 0 0 2.2300 -0.8100 0.0000 C 0 0 2 0 0 0 2.2300 -1.6700 0.0000 H 0 0 0 0 0 0 1.4400 -1.2700 0.0000 C 0 0 1 0 0 0 1.4400 -0.3800 0.0000 H 0 0 0 0 0 0 0.6500 -0.8100 0.0000 C 0 0 1 0 0 0 0.8200 -1.7400 0.0000 H 0 0 0 0 0 0 -0.1300 -1.2700 0.0000 C 0 0 2 0 0 0 -0.1300 -2.1800 0.0000 C 0 0 1 0 0 0 -0.1300 -3.0400 0.0000 H 0 0 0 0 0 0 -0.9200 -2.6500 0.0000 C 0 0 0 0 0 0 -1.7100 -2.1800 0.0000 C 0 0 2 0 0 0 -2.2800 -1.8800 0.0000 H 0 0 0 0 0 0 -2.4700 -2.6300 0.0000 O 0 0 0 0 0 0 -3.2400 -2.1800 0.0000 C 0 0 0 0 0 0 -3.2400 -0.9900 0.0000 O 0 0 0 0 0 0 -4.0000 -2.6300 0.0000 C 0 0 0 0 0 0 -1.7100 -1.2700 0.0000 C 0 0 0 0 0 0 -0.9200 -0.8100 0.0000 C 0 0 0 0 0 0 0.6500 -2.6500 0.0000 C 0 0 0 0 0 0 1.4400 -2.1800 0.0000 C 0 0 0 0 0 0 -0.1300 -0.0700 0.0000 C 0 0 0 0 0 0 0.6500 0.1100 0.0000 C 0 0 0 0 0 0 1.4400 0.5700 0.0000 C 0 0 1 0 0 0 0.8800 0.9000 0.0000 H 0 0 0 0 0 0 1.0500 1.4000 0.0000 O 0 0 0 0 0 0 0.2800 1.8500 0.0000 C 0 0 0 0 0 0 0.2800 3.0400 0.0000 O 0 0 0 0 0 0 -0.4900 1.4000 0.0000 C 0 0 0 0 0 0 3.8000 -0.8100 0.0000 C 0 0 0 0 0 0 3.8000 0.1100 0.0000 C 0 0 0 0 0 0 3.0100 0.5700 0.0000 C 0 0 1 0 0 0 3.5700 0.9000 0.0000 H 0 0 0 0 0 0 3.2300 1.7700 0.0000 C 0 0 0 0 0 0 2.4500 2.2200 0.0000 O 0 0 0 0 0 0 4.0000 2.2200 0.0000 C 0 0 0 0 0 0 1.7800 2.6400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 24 1 0 1 32 1 0 1 37 1 1 2 3 1 6 2 4 1 0 2 30 1 0 4 5 1 1 4 6 1 0 4 21 1 0 6 7 1 6 6 8 1 0 6 23 1 0 8 9 1 0 8 19 1 0 8 22 1 1 9 10 1 1 9 11 1 0 9 20 1 0 12 11 1 0 12 13 1 1 12 14 1 0 12 18 1 0 14 15 1 0 15 16 2 0 15 17 1 0 18 19 1 0 20 21 1 0 24 23 1 0 24 25 1 1 24 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 30 31 1 0 32 31 1 0 32 33 1 6 32 34 1 0 34 35 2 0 34 36 1 0 M END > (3414) ST082265 > (3414) C25H38O5 > (3414) 418.57373046875 > (3414) > (3414) 43 > (3414) F > (3414) 8 > (3414) MyriaScreenII > (3414) http://myriascreen.com/ > (3414) C1[C@@H]2([C]3([C@@H](C[C@H](OC(=O)C)CC3)CC[C@H]2([C@H]2([C]([C@H]1OC(=O)C)([C@H](CC2)C(=O)C)C)))C) > (3414) (1S,2S,11S,14S,15S,16S,5R,7R,10R)-14-acetyl-5-acetyloxy-2,15-dimethyltetracycl o[8.7.0.0<2,7>.0<11,15>]heptadec-16-yl acetate > (3414) 5 > (3414) 3 > (3414) 2 > (3414) -6.09626770019531 > (3414) 7.03279972076416 > (3414) 5 > (3414) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -3.2400 -0.0400 0.0000 C 0 0 0 0 0 0 -2.2800 -0.3300 0.0000 N 0 0 0 0 0 0 -2.0600 -1.3100 0.0000 C 0 0 0 0 0 0 -1.1000 -1.6100 0.0000 C 0 0 0 0 0 0 -0.3700 -0.9300 0.0000 C 0 0 0 0 0 0 -0.5900 0.0400 0.0000 C 0 0 0 0 0 0 -1.5500 0.3400 0.0000 C 0 0 0 0 0 0 0.5900 -1.2200 0.0000 C 0 0 0 0 0 0 1.3200 -0.5400 0.0000 N 0 0 0 0 0 0 2.2700 -0.8300 0.0000 C 0 0 0 0 0 0 3.0100 -0.1500 0.0000 C 0 0 0 0 0 0 3.9700 -0.4500 0.0000 C 0 0 0 0 0 0 4.7000 0.2300 0.0000 C 0 0 0 0 0 0 4.4800 1.2100 0.0000 C 0 0 0 0 0 0 3.5200 1.5000 0.0000 C 0 0 0 0 0 0 2.7900 0.8200 0.0000 C 0 0 0 0 0 0 5.6600 -0.0600 0.0000 Cl 0 0 0 0 0 0 0.8100 -2.2000 0.0000 O 0 0 0 0 0 0 -3.9800 -0.7300 0.0000 N 0 0 0 0 0 0 -4.9300 -0.4300 0.0000 C 0 0 0 0 0 0 -5.1500 0.5400 0.0000 C 0 0 0 0 0 0 -4.4200 1.2200 0.0000 C 0 0 0 0 0 0 -3.4700 0.9300 0.0000 N 0 0 0 0 0 0 -4.6400 2.2000 0.0000 C 0 0 0 0 0 0 -5.6600 -1.1100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 19 2 0 1 23 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 22 24 1 0 M END > (3415) ST082334 > (3415) C19H23ClN4O > (3415) 358.870666503906 > (3415) > (3415) 43 > (3415) G > (3415) 8 > (3415) MyriaScreenII > (3415) http://myriascreen.com/ > (3415) c1(N2CCC(C(NCc3cc(ccc3)Cl)=O)CC2)nc(cc(n1)C)C > (3415) [1-(4,6-dimethylpyrimidin-2-yl)(4-piperidyl)]-N-[(3-chlorophenyl)methyl]carbox amide > (3415) 5 > (3415) 4 > (3415) 3 > (3415) -4.85584735870361 > (3415) 4.06374454498291 > (3415) 1 > (3415) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5000 0.0000 N 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 O 0 0 0 0 0 0 -2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 2.1600 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0100 0.0000 O 0 0 0 0 0 0 2.1600 1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 10 11 1 0 10 12 2 0 M END > (3416) ST082351 > (3416) C8H9NO3 > (3416) 167.164398193359 > (3416) > (3416) 43 > (3416) H > (3416) 8 > (3416) MyriaScreenII > (3416) http://myriascreen.com/ > (3416) c1(ccc(OCC)nc1)C(O)=O > (3416) 6-ethoxypyridine-3-carboxylic acid > (3416) 4 > (3416) 4 > (3416) 4 > (3416) -2.95727515220642 > (3416) 1.47478830814362 > (3416) 3 > (3416) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.3500 -0.8100 0.0000 C 0 0 0 0 0 0 -0.4400 -1.8000 0.0000 C 0 0 0 0 0 0 -1.9700 -1.8000 0.0000 C 0 0 0 0 0 0 -2.7500 -0.8100 0.0000 C 0 0 0 0 0 0 -1.9700 0.2400 0.0000 C 0 0 0 0 0 0 -0.4400 0.2400 0.0000 O 0 0 0 0 0 0 -1.9700 0.8900 0.0000 C 0 0 0 0 0 0 -1.2700 1.3200 0.0000 O 0 0 0 0 0 0 -2.7500 -1.4800 0.0000 O 0 0 0 0 0 0 -1.9700 -1.1500 0.0000 O 0 0 0 0 0 0 -0.4400 -1.0500 0.0000 O 0 0 0 0 0 0 0.7400 -0.1900 0.0000 N 0 0 0 0 0 0 1.6600 -0.2200 0.0000 C 0 0 0 0 0 0 2.1400 0.5700 0.0000 N 0 0 0 0 0 0 3.0700 0.5700 0.0000 C 0 0 0 0 0 0 3.5300 -0.2400 0.0000 C 0 0 0 0 0 0 3.0300 -1.0500 0.0000 C 0 0 0 0 0 0 2.1200 -1.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 12 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (3417) ST082429 > (3417) C11H16N2O5 > (3417) 256.258514404297 > (3417) > (3417) 43 > (3417) A > (3417) 9 > (3417) MyriaScreenII > (3417) http://myriascreen.com/ > (3417) O1C(C(C(O)C(C1CO)O)O)Nc1ncccc1 > (3417) 6-(hydroxymethyl)-2-(2-pyridylamino)-2H-3,4,5,6-tetrahydropyran-3,4,5-triol > (3417) 7 > (3417) 4 > (3417) 6 > (3417) -1.76345717906952 > (3417) -3.33762168884277 > (3417) 5 > (3417) 5 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -1.6300 1.1900 0.0000 C 0 0 0 0 0 0 -0.1000 1.1900 0.0000 C 0 0 0 0 0 0 -0.1000 0.3000 0.0000 C 0 0 0 0 0 0 -0.8500 -0.1200 0.0000 N 0 0 0 0 0 0 -1.6300 0.2800 0.0000 C 0 0 0 0 0 0 -2.4500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.4500 -1.2200 0.0000 C 0 0 0 0 0 0 -3.2900 -1.7600 0.0000 C 0 0 0 0 0 0 -4.2100 -1.3000 0.0000 C 0 0 0 0 0 0 -4.2000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.3900 0.2400 0.0000 C 0 0 0 0 0 0 -0.8500 -1.1500 0.0000 C 0 0 0 0 0 0 0.0100 -1.6400 0.0000 C 0 0 0 0 0 0 0.9000 -1.1300 0.0000 C 0 0 0 0 0 0 1.7500 -1.6400 0.0000 C 0 0 0 0 0 0 1.7500 -2.6100 0.0000 O 0 0 0 0 0 0 2.5700 -1.0900 0.0000 O 0 0 0 0 0 0 0.7600 -0.2200 0.0000 O 0 0 0 0 0 0 0.7500 1.7100 0.0000 N 0 0 0 0 0 0 0.7800 2.6300 0.0000 C 0 0 0 0 0 0 1.6300 3.1400 0.0000 C 0 0 0 0 0 0 1.5900 4.1500 0.0000 C 0 0 0 0 0 0 0.7300 4.6000 0.0000 C 0 0 0 0 0 0 -0.1500 4.0700 0.0000 C 0 0 0 0 0 0 -0.0900 3.0900 0.0000 C 0 0 0 0 0 0 0.7500 5.6100 0.0000 C 0 0 0 0 0 0 -2.5500 1.6700 0.0000 C 0 0 0 0 0 0 -2.8500 1.4600 0.0000 O 0 0 0 0 0 0 -2.5500 2.6100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 27 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 18 2 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 27 28 2 0 27 29 1 0 M END > (3418) ST082435 > (3418) C23H24N2O4 > (3418) 392.454650878906 > (3418) > (3418) 43 > (3418) B > (3418) 9 > (3418) MyriaScreenII > (3418) http://myriascreen.com/ > (3418) C1(=C(C(=O)N(C1c1ccccc1)CCCC(=O)O)Nc1ccc(cc1)C)C(=O)C > (3418) 4-{3-acetyl-4-[(4-methylphenyl)amino]-5-oxo-2-phenyl-3-pyrrolinyl}butanoic aci d > (3418) 6 > (3418) 4 > (3418) 6 > (3418) -4.8222451210022 > (3418) 3.79692339897156 > (3418) 4 > (3418) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.9100 -0.6300 0.0000 C 0 0 0 0 0 0 -3.9100 0.3700 0.0000 C 0 0 0 0 0 0 -3.0400 0.8700 0.0000 C 0 0 0 0 0 0 -2.1800 0.3700 0.0000 C 0 0 0 0 0 0 -2.1800 -0.6300 0.0000 C 0 0 0 0 0 0 -3.0400 -1.1300 0.0000 N 0 0 0 0 0 0 -1.2300 -0.9400 0.0000 S 0 0 0 0 0 0 -0.6400 -0.1300 0.0000 C 0 0 0 0 0 0 -1.2300 0.6800 0.0000 C 0 0 0 0 0 0 -0.7300 1.5400 0.0000 N 0 0 0 0 0 0 0.3600 -0.1300 0.0000 C 0 0 0 0 0 0 0.8600 0.7300 0.0000 O 0 0 0 0 0 0 0.8600 -1.0000 0.0000 N 0 0 0 0 0 0 1.8600 -1.0000 0.0000 C 0 0 0 0 0 0 2.3600 -0.1300 0.0000 C 0 0 0 0 0 0 3.3600 -0.1300 0.0000 C 0 0 0 0 0 0 3.8600 -1.0000 0.0000 C 0 0 0 0 0 0 3.3600 -1.8700 0.0000 C 0 0 0 0 0 0 2.3600 -1.8700 0.0000 C 0 0 0 0 0 0 4.8600 -1.0000 0.0000 Cl 0 0 0 0 0 0 -3.0400 1.8700 0.0000 C 0 0 0 0 0 0 -4.8600 -0.9400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 22 1 0 2 3 2 0 3 4 1 0 3 21 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 M END > (3419) ST082458 > (3419) C16H14ClN3OS > (3419) 331.825469970703 > (3419) > (3419) 43 > (3419) C > (3419) 9 > (3419) MyriaScreenII > (3419) http://myriascreen.com/ > (3419) c1(cc(c2c(n1)sc(c2N)C(Nc1ccc(cc1)Cl)=O)C)C > (3419) (3-amino-4,6-dimethylthiopheno[2,3-b]pyridin-2-yl)-N-(4-chlorophenyl)carboxami de > (3419) 4 > (3419) 4 > (3419) 1 > (3419) -4.57350635528564 > (3419) 4.20136260986328 > (3419) 1 > (3419) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 2.4100 -2.1800 0.0000 C 0 0 0 0 0 0 1.5500 -1.6800 0.0000 C 0 0 0 0 0 0 1.5500 -0.6800 0.0000 C 0 0 0 0 0 0 2.4100 -0.1800 0.0000 C 0 0 0 0 0 0 3.2800 -0.6800 0.0000 C 0 0 0 0 0 0 3.2800 -1.6800 0.0000 C 0 0 0 0 0 0 2.9100 0.6800 0.0000 C 0 0 0 0 0 0 1.9100 0.6800 0.0000 C 0 0 0 0 0 0 1.0500 1.1800 0.0000 C 0 0 0 0 0 0 1.0500 2.1800 0.0000 O 0 0 0 0 0 0 0.1800 0.6800 0.0000 N 0 0 0 0 0 0 -0.6800 1.1800 0.0000 C 0 0 0 0 0 0 -1.5500 0.6800 0.0000 C 0 0 0 0 0 0 -2.4100 1.1800 0.0000 C 0 0 0 0 0 0 -3.2800 0.6800 0.0000 C 0 0 0 0 0 0 -3.2800 -0.3200 0.0000 C 0 0 0 0 0 0 -2.4100 -0.8200 0.0000 C 0 0 0 0 0 0 -1.5500 -0.3200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 4 8 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (3420) ST082626 > (3420) C16H21NO > (3420) 243.348876953125 > (3420) > (3420) 43 > (3420) D > (3420) 9 > (3420) MyriaScreenII > (3420) http://myriascreen.com/ > (3420) C1CCC2(CC1)CC2C(=O)NCc1ccccc1 > (3420) N-benzylspiro[2.5]octylcarboxamide > (3420) 2 > (3420) 4 > (3420) 2 > (3420) -4.74149608612061 > (3420) 5.42333841323853 > (3420) 1 > (3420) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 N 0 0 0 0 0 0 1.7300 -2.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.7500 0.0000 N 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.7500 0.0000 C 0 0 0 0 0 0 4.3300 1.2500 0.0000 C 0 0 0 0 0 0 5.2000 0.7500 0.0000 C 0 0 0 0 0 0 5.2000 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.7500 0.0000 C 0 0 0 0 0 0 4.3300 2.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -2.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 O 0 0 0 0 0 0 -1.7300 -2.2500 0.0000 N 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -2.2500 0.0000 N 0 0 0 0 0 0 -5.2000 -0.2500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 22 25 1 0 23 24 1 0 M END > (3421) ST082649 > (3421) C19H23ClN4O > (3421) 358.870666503906 > (3421) > (3421) 43 > (3421) E > (3421) 9 > (3421) MyriaScreenII > (3421) http://myriascreen.com/ > (3421) C1N(CCN(C1)CC(Nc1ncc(cc1)Cl)=O)c1cccc(c1C)C > (3421) 2-[4-(2,3-dimethylphenyl)piperazinyl]-N-(5-chloro(2-pyridyl))acetamide > (3421) 5 > (3421) 4 > (3421) 1 > (3421) -4.54509592056274 > (3421) 2.98641133308411 > (3421) 1 > (3421) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -3.8800 0.2200 0.0000 C 0 0 0 0 0 0 -4.8200 -0.3200 0.0000 C 0 0 0 0 0 0 -5.7600 0.2200 0.0000 C 0 0 0 0 0 0 -5.7600 1.3000 0.0000 C 0 0 0 0 0 0 -4.8200 1.8500 0.0000 C 0 0 0 0 0 0 -3.8800 1.3000 0.0000 C 0 0 0 0 0 0 -2.2400 1.2300 0.0000 C 0 0 0 0 0 0 -2.2400 0.2900 0.0000 C 0 0 0 0 0 0 -1.4100 -0.1900 0.0000 N 0 0 0 0 0 0 -0.4600 -0.1900 0.0000 C 0 0 0 0 0 0 0.0200 -1.0200 0.0000 C 0 0 0 0 0 0 0.9800 -1.0200 0.0000 N 0 0 0 0 0 0 1.4500 -0.1900 0.0000 C 0 0 0 0 0 0 2.4100 -0.1900 0.0000 C 0 0 0 0 0 0 2.8900 -1.0200 0.0000 N 0 0 0 0 0 0 2.4100 -1.8500 0.0000 C 0 0 0 0 0 0 1.4500 -1.8500 0.0000 C 0 0 0 0 0 0 3.8400 -1.0200 0.0000 C 0 0 0 0 0 0 4.3200 -0.1900 0.0000 C 0 0 0 0 0 0 5.2800 -0.1900 0.0000 C 0 0 0 0 0 0 5.7600 0.6400 0.0000 C 0 0 0 0 0 0 5.2800 1.4700 0.0000 C 0 0 0 0 0 0 4.3200 1.4700 0.0000 C 0 0 0 0 0 0 3.8400 0.6400 0.0000 C 0 0 0 0 0 0 0.0200 0.6400 0.0000 O 0 0 0 0 0 0 -3.0700 -0.1800 0.0000 S 0 0 0 0 0 0 -1.4200 1.7100 0.0000 C 0 0 0 0 0 0 -0.4800 1.7100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 26 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 27 1 0 8 9 1 0 8 26 1 0 9 10 1 0 10 11 1 0 10 25 2 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 18 1 0 16 17 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 27 28 3 0 M END > (3422) ST082663 > (3422) C22H26N4OS > (3422) 394.540802001953 > (3422) > (3422) 43 > (3422) F > (3422) 9 > (3422) MyriaScreenII > (3422) http://myriascreen.com/ > (3422) c12CCCCc1c(c(s2)NC(CN1CCN(CC1)Cc1ccccc1)=O)C#N > (3422) N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))-2-[4-benzylpiperazinyl]ac etamide > (3422) 5 > (3422) 4 > (3422) 1 > (3422) -4.78206539154053 > (3422) 3.10521197319031 > (3422) 1 > (3422) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 1.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 O 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 2 8 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 9 10 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (3423) ST082665 > (3423) C14H20N2O2 > (3423) 248.325073242188 > (3423) > (3423) 43 > (3423) G > (3423) 9 > (3423) MyriaScreenII > (3423) http://myriascreen.com/ > (3423) c1(c(cccc1C)C)NC(CN1CCOCC1)=O > (3423) N-(2,6-dimethylphenyl)-2-morpholin-4-ylacetamide > (3423) 4 > (3423) 4 > (3423) 1 > (3423) -3.52086758613586 > (3423) 1.40020227432251 > (3423) 2 > (3423) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 N 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1600 0.0000 0.0000 N 0 0 0 0 0 0 2.1600 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 1.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 O 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 2 8 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 9 10 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (3424) ST082666 > (3424) C14H20N2O2 > (3424) 248.325073242188 > (3424) > (3424) 43 > (3424) H > (3424) 9 > (3424) MyriaScreenII > (3424) http://myriascreen.com/ > (3424) c1(c(cc(cc1)C)C)NC(CN1CCOCC1)=O > (3424) N-(2,4-dimethylphenyl)-2-morpholin-4-ylacetamide > (3424) 4 > (3424) 4 > (3424) 1 > (3424) -3.48001194000244 > (3424) 1.25938212871552 > (3424) 2 > (3424) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 2.1200 -4.6900 0.0000 C 0 0 0 0 0 0 1.1200 -4.6900 0.0000 C 0 0 0 0 0 0 0.8100 -3.7400 0.0000 C 0 0 0 0 0 0 1.6200 -3.1500 0.0000 N 0 0 0 0 0 0 2.4300 -3.7400 0.0000 C 0 0 0 0 0 0 1.6200 -2.1500 0.0000 C 0 0 0 0 0 0 0.7500 -1.6500 0.0000 C 0 0 0 0 0 0 -0.1200 -2.1500 0.0000 N 0 0 0 0 0 0 -0.9800 -1.6500 0.0000 C 0 0 0 0 0 0 -1.0900 -0.6600 0.0000 N 0 0 0 0 0 0 -2.0600 -0.4500 0.0000 C 0 0 0 0 0 0 -2.5600 -1.3100 0.0000 C 0 0 0 0 0 0 -3.5600 -1.3100 0.0000 C 0 0 0 0 0 0 -4.0600 -0.4500 0.0000 C 0 0 0 0 0 0 -1.9000 -2.0600 0.0000 S 0 0 0 0 0 0 -2.5600 0.4200 0.0000 C 0 0 0 0 0 0 -2.0600 1.2800 0.0000 C 0 0 0 0 0 0 -2.5600 2.1500 0.0000 C 0 0 0 0 0 0 -3.5600 2.1500 0.0000 C 0 0 0 0 0 0 -4.0600 1.2800 0.0000 C 0 0 0 0 0 0 -3.5600 0.4200 0.0000 C 0 0 0 0 0 0 0.7500 -0.6500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 22 2 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 15 1 0 13 14 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (3425) ST082671 > (3425) C17H21N3OS > (3425) 315.439361572266 > (3425) > (3425) 43 > (3425) A > (3425) 10 > (3425) MyriaScreenII > (3425) http://myriascreen.com/ > (3425) C1CCN(C1)CC(Nc1nc(c(s1)CC)c1ccccc1)=O > (3425) N-(5-ethyl-4-phenyl(1,3-thiazol-2-yl))-2-pyrrolidinylacetamide > (3425) 4 > (3425) 4 > (3425) 2 > (3425) -4.47518444061279 > (3425) 3.43598866462708 > (3425) 1 > (3425) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 4.5600 -0.4500 0.0000 C 0 0 0 0 0 0 4.0600 0.4200 0.0000 C 0 0 0 0 0 0 3.0900 0.2100 0.0000 C 0 0 0 0 0 0 2.9800 -0.7800 0.0000 N 0 0 0 0 0 0 3.9000 -1.1900 0.0000 C 0 0 0 0 0 0 2.1200 -1.2800 0.0000 C 0 0 0 0 0 0 1.2500 -0.7800 0.0000 C 0 0 0 0 0 0 1.2500 0.2200 0.0000 O 0 0 0 0 0 0 0.3800 -1.2800 0.0000 N 0 0 0 0 0 0 -0.4800 -0.7800 0.0000 C 0 0 0 0 0 0 -0.5900 0.2100 0.0000 N 0 0 0 0 0 0 -1.5600 0.4200 0.0000 C 0 0 0 0 0 0 -2.0600 1.2800 0.0000 C 0 0 0 0 0 0 -3.0600 1.2800 0.0000 C 0 0 0 0 0 0 -3.5600 0.4200 0.0000 C 0 0 0 0 0 0 -3.0600 -0.4500 0.0000 C 0 0 0 0 0 0 -2.0600 -0.4500 0.0000 C 0 0 0 0 0 0 -1.4000 -1.1900 0.0000 S 0 0 0 0 0 0 -4.5600 0.4200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 18 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 1 0 M END > (3426) ST082674 > (3426) C14H17N3OS > (3426) 275.374603271484 > (3426) > (3426) 43 > (3426) B > (3426) 10 > (3426) MyriaScreenII > (3426) http://myriascreen.com/ > (3426) C1CCN(C1)CC(Nc1nc2c(s1)cc(cc2)C)=O > (3426) N-(6-methylbenzothiazol-2-yl)-2-pyrrolidinylacetamide > (3426) 4 > (3426) 4 > (3426) 1 > (3426) -3.89865016937256 > (3426) 2.13230729103088 > (3426) 1 > (3426) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -1.4200 -0.5300 0.0000 C 0 0 0 0 0 0 -0.5600 -0.0300 0.0000 C 0 0 0 0 0 0 0.3100 -0.5300 0.0000 C 0 0 0 0 0 0 0.3100 -1.5300 0.0000 C 0 0 0 0 0 0 -0.5600 -2.0300 0.0000 C 0 0 0 0 0 0 -1.4200 -1.5300 0.0000 C 0 0 0 0 0 0 1.1800 -2.0300 0.0000 N 0 0 0 0 0 0 2.0400 -1.5300 0.0000 C 0 0 0 0 0 0 2.9100 -2.0300 0.0000 C 0 0 0 0 0 0 3.7700 -1.5300 0.0000 N 0 0 0 0 0 0 3.7700 -0.5300 0.0000 C 0 0 0 0 0 0 4.6400 -0.0300 0.0000 C 0 0 0 0 0 0 4.6400 0.9700 0.0000 C 0 0 0 0 0 0 5.5000 1.4700 0.0000 C 0 0 0 0 0 0 6.3700 0.9700 0.0000 C 0 0 0 0 0 0 6.3700 -0.0300 0.0000 C 0 0 0 0 0 0 5.5100 -0.5300 0.0000 C 0 0 0 0 0 0 5.5100 -1.5300 0.0000 C 0 0 0 0 0 0 4.6400 -2.0300 0.0000 C 0 0 0 0 0 0 2.0400 -0.5300 0.0000 O 0 0 0 0 0 0 -2.2900 -0.0300 0.0000 C 0 0 0 0 0 0 -3.2000 -0.4400 0.0000 S 0 0 0 0 0 0 -3.8700 0.3000 0.0000 C 0 0 0 0 0 0 -3.3700 1.1700 0.0000 C 0 0 0 0 0 0 -3.8700 2.0300 0.0000 C 0 0 0 0 0 0 -4.8700 2.0300 0.0000 C 0 0 0 0 0 0 -5.3700 1.1700 0.0000 C 0 0 0 0 0 0 -6.3700 1.1700 0.0000 C 0 0 0 0 0 0 -4.8700 0.3000 0.0000 C 0 0 0 0 0 0 -2.3900 0.9600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 21 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 10 19 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 21 22 1 0 21 30 2 0 22 23 1 0 23 24 2 0 23 29 1 0 24 25 1 0 24 30 1 0 25 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 M END > (3427) ST082678 > (3427) C25H23N3OS > (3427) 413.543243408203 > (3427) > (3427) 43 > (3427) C > (3427) 10 > (3427) MyriaScreenII > (3427) http://myriascreen.com/ > (3427) c1(ccc(cc1)NC(CN1Cc2c(CC1)cccc2)=O)c1nc2c(s1)cc(cc2)C > (3427) N-[4-(6-methylbenzothiazol-2-yl)phenyl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)ace tamide > (3427) 4 > (3427) 4 > (3427) 2 > (3427) -5.77307081222534 > (3427) 5.94483470916748 > (3427) 1 > (3427) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -2.6500 -0.5300 0.0000 C 0 0 0 0 0 0 -1.7800 -0.0300 0.0000 C 0 0 0 0 0 0 -0.9200 -0.5300 0.0000 C 0 0 0 0 0 0 -0.9200 -1.5300 0.0000 C 0 0 0 0 0 0 -1.7800 -2.0300 0.0000 C 0 0 0 0 0 0 -2.6500 -1.5300 0.0000 C 0 0 0 0 0 0 -0.0500 -2.0300 0.0000 N 0 0 0 0 0 0 0.8200 -1.5300 0.0000 C 0 0 0 0 0 0 1.6800 -2.0300 0.0000 C 0 0 0 0 0 0 2.5500 -1.5300 0.0000 N 0 0 0 0 0 0 3.4100 -2.0300 0.0000 C 0 0 0 0 0 0 4.2800 -1.5300 0.0000 C 0 0 0 0 0 0 5.1500 -2.0300 0.0000 C 0 0 0 0 0 0 6.0100 -1.5300 0.0000 N 0 0 0 0 0 0 6.9300 -1.9400 0.0000 C 0 0 0 0 0 0 7.6000 -1.2000 0.0000 C 0 0 0 0 0 0 7.1000 -0.3300 0.0000 N 0 0 0 0 0 0 6.1200 -0.5400 0.0000 C 0 0 0 0 0 0 0.8200 -0.5300 0.0000 O 0 0 0 0 0 0 -3.5100 -0.0300 0.0000 C 0 0 0 0 0 0 -4.4300 -0.4400 0.0000 S 0 0 0 0 0 0 -5.1000 0.3000 0.0000 C 0 0 0 0 0 0 -4.6000 1.1700 0.0000 C 0 0 0 0 0 0 -5.1000 2.0300 0.0000 C 0 0 0 0 0 0 -6.0900 2.0300 0.0000 C 0 0 0 0 0 0 -6.6000 1.1700 0.0000 C 0 0 0 0 0 0 -7.6000 1.1700 0.0000 C 0 0 0 0 0 0 -6.1000 0.3000 0.0000 C 0 0 0 0 0 0 -3.6200 0.9600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 20 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 19 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 18 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 1 0 20 29 2 0 21 22 1 0 22 23 2 0 22 28 1 0 23 24 1 0 23 29 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 M END > (3428) ST082680 > (3428) C22H23N5OS > (3428) 405.523712158203 > (3428) > (3428) 43 > (3428) D > (3428) 10 > (3428) MyriaScreenII > (3428) http://myriascreen.com/ > (3428) c1(ccc(cc1)NC(CNCCCn1cncc1)=O)c1nc2c(s1)cc(cc2)C > (3428) 2-[(3-imidazolylpropyl)amino]-N-[4-(6-methylbenzothiazol-2-yl)phenyl]acetamide > (3428) 6 > (3428) 4 > (3428) 6 > (3428) -5.02192401885986 > (3428) 3.86356616020203 > (3428) 1 > (3428) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 1.9700 -0.2400 0.0000 C 0 0 0 0 0 0 1.1100 -0.7400 0.0000 C 0 0 0 0 0 0 1.1100 -1.7400 0.0000 N 0 0 0 0 0 0 1.9700 -2.2400 0.0000 C 0 0 0 0 0 0 2.8400 -1.7400 0.0000 C 0 0 0 0 0 0 2.8400 -0.7400 0.0000 N 0 0 0 0 0 0 3.7100 -0.2400 0.0000 C 0 0 0 0 0 0 4.5700 -0.7400 0.0000 C 0 0 0 0 0 0 5.4400 -0.2400 0.0000 C 0 0 0 0 0 0 5.4400 0.7600 0.0000 C 0 0 0 0 0 0 4.5700 1.2600 0.0000 C 0 0 0 0 0 0 3.7100 0.7600 0.0000 C 0 0 0 0 0 0 2.8400 1.2600 0.0000 C 0 0 0 0 0 0 4.5700 2.2600 0.0000 C 0 0 0 0 0 0 0.2400 -2.2400 0.0000 C 0 0 0 0 0 0 -0.6200 -1.7400 0.0000 C 0 0 0 0 0 0 -0.6200 -0.7400 0.0000 O 0 0 0 0 0 0 -1.4900 -2.2400 0.0000 N 0 0 0 0 0 0 -2.3600 -1.7300 0.0000 C 0 0 0 0 0 0 -3.2700 -2.1400 0.0000 S 0 0 0 0 0 0 -3.9400 -1.4000 0.0000 C 0 0 0 0 0 0 -4.9400 -1.4000 0.0000 C 0 0 0 0 0 0 -5.4400 -2.2600 0.0000 C 0 0 0 0 0 0 -3.4400 -0.5300 0.0000 N 0 0 0 0 0 0 -2.4600 -0.7400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 19 25 2 0 20 21 1 0 21 22 1 0 21 24 2 0 22 23 1 0 24 25 1 0 M END > (3429) ST082691 > (3429) C18H25N5OS > (3429) 359.49560546875 > (3429) > (3429) 43 > (3429) E > (3429) 10 > (3429) MyriaScreenII > (3429) http://myriascreen.com/ > (3429) C1N(CCN(C1)CC(Nc1nnc(s1)CC)=O)c1c(c(ccc1)C)C > (3429) 2-[4-(2,3-dimethylphenyl)piperazinyl]-N-(5-ethyl(1,3,4-thiadiazol-2-yl))acetam ide > (3429) 6 > (3429) 4 > (3429) 2 > (3429) -4.4417519569397 > (3429) 2.59870934486389 > (3429) 1 > (3429) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.9700 -0.2400 0.0000 C 0 0 0 0 0 0 1.1100 -0.7400 0.0000 C 0 0 0 0 0 0 1.1100 -1.7400 0.0000 N 0 0 0 0 0 0 1.9700 -2.2400 0.0000 C 0 0 0 0 0 0 2.8400 -1.7400 0.0000 C 0 0 0 0 0 0 2.8400 -0.7400 0.0000 N 0 0 0 0 0 0 3.7100 -0.2400 0.0000 C 0 0 0 0 0 0 4.5700 -0.7400 0.0000 C 0 0 0 0 0 0 5.4400 -0.2400 0.0000 C 0 0 0 0 0 0 5.4400 0.7600 0.0000 C 0 0 0 0 0 0 4.5700 1.2600 0.0000 C 0 0 0 0 0 0 3.7100 0.7600 0.0000 C 0 0 0 0 0 0 4.5700 2.2600 0.0000 Cl 0 0 0 0 0 0 0.2400 -2.2400 0.0000 C 0 0 0 0 0 0 -0.6200 -1.7400 0.0000 C 0 0 0 0 0 0 -0.6200 -0.7400 0.0000 O 0 0 0 0 0 0 -1.4900 -2.2400 0.0000 N 0 0 0 0 0 0 -2.3600 -1.7300 0.0000 C 0 0 0 0 0 0 -3.2700 -2.1400 0.0000 S 0 0 0 0 0 0 -3.9400 -1.4000 0.0000 C 0 0 0 0 0 0 -4.9400 -1.4000 0.0000 C 0 0 0 0 0 0 -5.4400 -2.2600 0.0000 C 0 0 0 0 0 0 -3.4400 -0.5300 0.0000 N 0 0 0 0 0 0 -2.4600 -0.7400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 18 24 2 0 19 20 1 0 20 21 1 0 20 23 2 0 21 22 1 0 23 24 1 0 M END > (3430) ST082693 > (3430) C16H20ClN5OS > (3430) 365.886596679688 > (3430) > (3430) 43 > (3430) F > (3430) 10 > (3430) MyriaScreenII > (3430) http://myriascreen.com/ > (3430) C1N(CCN(C1)CC(Nc1nnc(s1)CC)=O)c1cc(ccc1)Cl > (3430) 2-[4-(3-chlorophenyl)piperazinyl]-N-(5-ethyl(1,3,4-thiadiazol-2-yl))acetamide > (3430) 6 > (3430) 4 > (3430) 2 > (3430) -4.2072319984436 > (3430) 2.08656287193298 > (3430) 1 > (3430) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.9200 0.4600 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.9300 0.0000 C 0 0 0 0 0 0 -0.9200 -1.3900 0.0000 C 0 0 0 0 0 0 -1.8500 -0.9300 0.0000 C 0 0 0 0 0 0 -1.8500 0.0000 0.0000 C 0 0 0 0 0 0 -0.9200 0.4600 0.0000 C 0 0 0 0 0 0 -2.7700 -1.3900 0.0000 Cl 0 0 0 0 0 0 0.9200 -1.3900 0.0000 F 0 0 0 0 0 0 1.8500 0.0000 0.0000 C 0 0 0 0 0 0 1.8500 -0.9300 0.0000 O 0 0 0 0 0 0 2.7700 0.4600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 9 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 10 11 2 0 10 12 1 0 M END > (3431) ST082773 > (3431) C8H7ClFNO > (3431) 187.600830078125 > (3431) > (3431) 43 > (3431) G > (3431) 10 > (3431) MyriaScreenII > (3431) http://myriascreen.com/ > (3431) N(c1c(cc(cc1)Cl)F)C(=O)C > (3431) N-(4-chloro-2-fluorophenyl)acetamide > (3431) 2 > (3431) 4 > (3431) 0 > (3431) -3.17107939720154 > (3431) 1.92627894878387 > (3431) 1 > (3431) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -0.0200 -3.2400 0.0000 C 0 0 0 0 0 0 -0.0300 -4.2400 0.0000 C 0 0 0 0 0 0 0.8300 -4.7400 0.0000 N 0 0 0 0 0 0 1.7100 -4.2500 0.0000 C 0 0 0 0 0 0 1.7100 -3.2500 0.0000 C 0 0 0 0 0 0 0.8400 -2.7400 0.0000 C 0 0 0 0 0 0 0.8400 -1.7400 0.0000 C 0 0 0 0 0 0 -0.0200 -1.2400 0.0000 C 0 0 0 0 0 0 -0.0200 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.2600 0.0000 C 0 0 0 0 0 0 1.7100 -0.2400 0.0000 C 0 0 0 0 0 0 1.7100 -1.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.2500 0.0000 O 0 0 0 0 0 0 1.7000 1.7600 0.0000 C 0 0 0 0 0 0 1.7000 2.7600 0.0000 C 0 0 0 0 0 0 2.5600 3.2600 0.0000 C 0 0 0 0 0 0 2.5600 4.2600 0.0000 C 0 0 0 0 0 0 1.6900 4.7500 0.0000 C 0 0 0 0 0 0 0.8200 4.2400 0.0000 C 0 0 0 0 0 0 0.8300 3.2500 0.0000 C 0 0 0 0 0 0 -0.0500 4.7500 0.0000 F 0 0 0 0 0 0 2.5700 -4.7500 0.0000 O 0 0 0 0 0 0 -0.9700 -4.5600 0.0000 N 0 0 0 0 0 0 -1.5700 -3.7500 0.0000 C 0 0 0 0 0 0 -0.9800 -2.9300 0.0000 S 0 0 0 0 0 0 -2.5700 -3.7400 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 1 0 4 22 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 23 24 2 0 24 25 1 0 24 26 1 0 M END > (3432) ST082934 > (3432) C19H16FN3O2S > (3432) 369.419464111328 > (3432) > (3432) 43 > (3432) H > (3432) 10 > (3432) MyriaScreenII > (3432) http://myriascreen.com/ > (3432) c12sc(nc1NC(CC2c1ccc(cc1)OCc1cccc(c1)F)=O)N > (3432) 2-amino-7-{4-[(3-fluorophenyl)methoxy]phenyl}-4,6,7-trihydro-1,3-thiazolo[4,5- b]pyridin-5-one > (3432) 5 > (3432) 4 > (3432) 2 > (3432) -4.69921779632568 > (3432) 4.31039333343506 > (3432) 2 > (3432) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -1.7500 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7500 -2.7500 0.0000 C 0 0 0 0 0 0 -0.8900 -3.2500 0.0000 N 0 0 0 0 0 0 -0.0200 -2.7600 0.0000 C 0 0 0 0 0 0 -0.0200 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8800 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8800 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7500 0.2500 0.0000 C 0 0 0 0 0 0 -1.7500 1.2500 0.0000 C 0 0 0 0 0 0 -0.8900 1.7500 0.0000 C 0 0 0 0 0 0 -0.0200 1.2500 0.0000 C 0 0 0 0 0 0 -0.0200 0.2500 0.0000 C 0 0 0 0 0 0 0.8400 1.7600 0.0000 O 0 0 0 0 0 0 1.7100 1.2600 0.0000 C 0 0 0 0 0 0 2.5700 1.7600 0.0000 C 0 0 0 0 0 0 3.4300 1.2600 0.0000 C 0 0 0 0 0 0 4.3000 1.7700 0.0000 C 0 0 0 0 0 0 4.2900 2.7600 0.0000 C 0 0 0 0 0 0 3.4200 3.2600 0.0000 C 0 0 0 0 0 0 2.5600 2.7600 0.0000 C 0 0 0 0 0 0 1.6900 3.2600 0.0000 F 0 0 0 0 0 0 0.8400 -3.2600 0.0000 O 0 0 0 0 0 0 -2.7000 -3.0600 0.0000 N 0 0 0 0 0 0 -3.2900 -2.2500 0.0000 C 0 0 0 0 0 0 -2.7000 -1.4400 0.0000 S 0 0 0 0 0 0 -4.3000 -2.2500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 1 0 4 22 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 23 24 2 0 24 25 1 0 24 26 1 0 M END > (3433) ST082945 > (3433) C19H16FN3O2S > (3433) 369.419464111328 > (3433) > (3433) 43 > (3433) A > (3433) 11 > (3433) MyriaScreenII > (3433) http://myriascreen.com/ > (3433) c12sc(nc1NC(CC2c1cccc(c1)OCc1ccccc1F)=O)N > (3433) 2-amino-7-{3-[(2-fluorophenyl)methoxy]phenyl}-4,6,7-trihydro-1,3-thiazolo[4,5- b]pyridin-5-one > (3433) 5 > (3433) 4 > (3433) 4 > (3433) -4.71339130401611 > (3433) 4.36423540115356 > (3433) 2 > (3433) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.6800 -0.0900 0.0000 C 0 0 0 0 0 0 -1.8200 -0.6000 0.0000 C 0 0 0 0 0 0 -0.9500 -0.1100 0.0000 N 0 0 0 0 0 0 -0.0900 -0.6200 0.0000 C 0 0 0 0 0 0 0.7800 -0.1200 0.0000 C 0 0 0 0 0 0 1.6500 -0.6300 0.0000 C 0 0 0 0 0 0 2.5200 -0.1400 0.0000 C 0 0 0 0 0 0 2.5300 0.8600 0.0000 C 0 0 0 0 0 0 1.6600 1.3700 0.0000 C 0 0 0 0 0 0 0.7900 0.8800 0.0000 C 0 0 0 0 0 0 3.3900 1.3700 0.0000 O 0 0 0 0 0 0 4.2500 0.8700 0.0000 C 0 0 0 0 0 0 -1.8300 -1.6100 0.0000 O 0 0 0 0 0 0 -2.7700 0.9000 0.0000 C 0 0 0 0 0 0 -3.7500 1.1100 0.0000 C 0 0 0 0 0 0 -4.2500 0.2500 0.0000 C 0 0 0 0 0 0 -3.5800 -0.5000 0.0000 S 0 0 0 0 0 0 -2.0700 1.6100 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 17 1 0 2 3 1 0 2 13 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 14 15 1 0 14 18 1 0 15 16 2 0 16 17 1 0 M END > (3434) ST082952 > (3434) C13H12ClNO2S > (3434) 281.762512207031 > (3434) > (3434) 43 > (3434) B > (3434) 11 > (3434) MyriaScreenII > (3434) http://myriascreen.com/ > (3434) c1(C(=O)NCc2ccc(cc2)OC)c(Cl)ccs1 > (3434) (3-chloro(2-thienyl))-N-[(4-methoxyphenyl)methyl]carboxamide > (3434) 3 > (3434) 4 > (3434) 2 > (3434) -4.14437818527222 > (3434) 3.41382718086243 > (3434) 2 > (3434) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.3100 -1.2400 0.0000 C 0 0 0 0 0 0 -1.3100 -2.2400 0.0000 O 0 0 0 0 0 0 -2.1600 -0.7400 0.0000 N 0 0 0 0 0 0 -3.0400 -0.2400 0.0000 C 0 0 0 0 0 0 -3.9000 -0.7400 0.0000 C 0 0 0 0 0 0 -4.7700 -0.2400 0.0000 O 0 0 0 0 0 0 -5.6300 -0.7400 0.0000 C 0 0 0 0 0 0 -0.4500 -0.7400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2400 0.0000 O 0 0 0 0 0 0 1.2800 -0.7400 0.0000 C 0 0 0 0 0 0 1.2900 0.2600 0.0000 C 0 0 0 0 0 0 2.1600 0.7500 0.0000 C 0 0 0 0 0 0 3.0200 0.2500 0.0000 C 0 0 0 0 0 0 3.8900 0.7500 0.0000 C 0 0 0 0 0 0 4.7500 0.2400 0.0000 C 0 0 0 0 0 0 5.6300 0.7400 0.0000 C 0 0 0 0 0 0 5.6300 1.7400 0.0000 C 0 0 0 0 0 0 4.7600 2.2400 0.0000 C 0 0 0 0 0 0 3.9000 1.7400 0.0000 C 0 0 0 0 0 0 3.0200 -0.7500 0.0000 C 0 0 0 0 0 0 2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 8 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 21 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 20 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 2 0 M END > (3435) ST083101 > (3435) C17H19NO3 > (3435) 285.342803955078 > (3435) > (3435) 43 > (3435) C > (3435) 11 > (3435) MyriaScreenII > (3435) http://myriascreen.com/ > (3435) C(=O)(NCCOC)COc1ccc(cc1)c1ccccc1 > (3435) N-(2-methoxyethyl)-2-(4-phenylphenoxy)acetamide > (3435) 4 > (3435) 4 > (3435) 5 > (3435) -4.11826419830322 > (3435) 2.74192333221436 > (3435) 3 > (3435) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 2.1400 1.2600 0.0000 C 0 0 0 0 0 0 2.1400 2.2700 0.0000 O 0 0 0 0 0 0 3.0200 0.7600 0.0000 N 0 0 0 0 0 0 3.8900 0.2800 0.0000 C 0 0 0 0 0 0 3.8900 -0.7200 0.0000 C 0 0 0 0 0 0 4.7600 -1.2200 0.0000 C 0 0 0 0 0 0 4.7700 -2.2200 0.0000 C 0 0 0 0 0 0 1.2800 0.7600 0.0000 C 0 0 0 0 0 0 0.4200 1.2600 0.0000 O 0 0 0 0 0 0 -0.4500 0.7500 0.0000 C 0 0 0 0 0 0 -0.4500 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3100 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0400 -0.7600 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2600 0.0000 C 0 0 0 0 0 0 -4.7700 -0.7600 0.0000 C 0 0 0 0 0 0 -4.7700 -1.7600 0.0000 C 0 0 0 0 0 0 -3.9000 -2.2700 0.0000 C 0 0 0 0 0 0 -3.0400 -1.7600 0.0000 C 0 0 0 0 0 0 -2.1800 0.7400 0.0000 C 0 0 0 0 0 0 -1.3300 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 8 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 21 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 20 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 2 0 M END > (3436) ST083123 > (3436) C18H21NO2 > (3436) 283.370269775391 > (3436) > (3436) 43 > (3436) D > (3436) 11 > (3436) MyriaScreenII > (3436) http://myriascreen.com/ > (3436) C(=O)(NCCCC)COc1ccc(cc1)c1ccccc1 > (3436) N-butyl-2-(4-phenylphenoxy)acetamide > (3436) 3 > (3436) 4 > (3436) 5 > (3436) -4.70063400268555 > (3436) 4.59140396118164 > (3436) 2 > (3436) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 2.2600 0.4400 0.0000 C 0 0 0 0 0 0 1.3500 0.0400 0.0000 S 0 0 0 0 0 0 1.4600 -0.9500 0.0000 C 0 0 0 0 0 0 2.4300 -1.1600 0.0000 N 0 0 0 0 0 0 2.9300 -0.2900 0.0000 N 0 0 0 0 0 0 0.5900 -1.4500 0.0000 C 0 0 0 0 0 0 0.5900 -2.4500 0.0000 O 0 0 0 0 0 0 -0.2700 -2.9400 0.0000 C 0 0 0 0 0 0 2.2600 1.4400 0.0000 N 0 0 0 0 0 0 1.4000 1.9400 0.0000 C 0 0 0 0 0 0 1.3900 2.9400 0.0000 O 0 0 0 0 0 0 0.5400 1.4300 0.0000 C 0 0 0 0 0 0 -0.3200 1.9300 0.0000 O 0 0 0 0 0 0 -1.1900 1.4300 0.0000 C 0 0 0 0 0 0 -2.0600 1.9400 0.0000 C 0 0 0 0 0 0 -2.9300 1.4300 0.0000 C 0 0 0 0 0 0 -2.9300 0.4300 0.0000 C 0 0 0 0 0 0 -2.0600 -0.0700 0.0000 C 0 0 0 0 0 0 -1.1900 0.4300 0.0000 C 0 0 0 0 0 0 -0.3200 -0.0700 0.0000 C 0 0 0 0 0 0 -2.0600 2.9400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 15 21 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 M END > (3437) ST083152 > (3437) C14H17N3O3S > (3437) 307.373413085938 > (3437) > (3437) 43 > (3437) E > (3437) 11 > (3437) MyriaScreenII > (3437) http://myriascreen.com/ > (3437) c1(sc(COC)nn1)NC(=O)COc1c(cccc1C)C > (3437) 2-(2,6-dimethylphenoxy)-N-[5-(methoxymethyl)(1,3,4-thiadiazol-2-yl)]acetamide > (3437) 6 > (3437) 4 > (3437) 4 > (3437) -3.68993139266968 > (3437) 1.33276522159576 > (3437) 3 > (3437) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -4.0900 -1.9300 0.0000 C 0 0 0 0 0 0 -4.0900 -2.9300 0.0000 C 0 0 0 0 0 0 -3.2200 -3.4300 0.0000 C 0 0 0 0 0 0 -2.3600 -2.9300 0.0000 C 0 0 0 0 0 0 -2.3600 -1.9200 0.0000 C 0 0 0 0 0 0 -3.2200 -1.4300 0.0000 C 0 0 0 0 0 0 -1.4100 -1.6100 0.0000 C 0 0 0 0 0 0 -0.8200 -2.4300 0.0000 C 0 0 0 0 0 0 -1.4000 -3.2400 0.0000 N 0 0 0 0 0 0 -1.1000 -0.6600 0.0000 C 0 0 0 0 0 0 -0.1200 -0.4600 0.0000 C 0 0 0 0 0 0 0.1900 0.5000 0.0000 N 0 0 0 0 0 0 0.5000 1.4500 0.0000 C 0 0 0 0 0 0 -0.1700 2.1900 0.0000 O 0 0 0 0 0 0 1.4800 1.6500 0.0000 C 0 0 0 0 0 0 2.2200 0.9900 0.0000 N 0 0 0 0 0 0 3.0800 1.4900 0.0000 N 0 0 0 0 0 0 2.8700 2.4600 0.0000 N 0 0 0 0 0 0 1.8800 2.5700 0.0000 C 0 0 0 0 0 0 1.3800 3.4300 0.0000 C 0 0 0 0 0 0 4.0000 1.0800 0.0000 C 0 0 0 0 0 0 4.1000 0.0800 0.0000 C 0 0 0 0 0 0 5.0100 -0.3200 0.0000 C 0 0 0 0 0 0 5.8200 0.2700 0.0000 C 0 0 0 0 0 0 5.7100 1.2700 0.0000 C 0 0 0 0 0 0 4.8000 1.6700 0.0000 C 0 0 0 0 0 0 -4.9500 -1.4300 0.0000 O 0 0 0 0 0 0 -5.8200 -1.9300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 1 0 17 21 1 0 18 19 2 0 19 20 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 27 28 1 0 M END > (3438) ST083256 > (3438) C21H21N5O2 > (3438) 375.430236816406 > (3438) > (3438) 43 > (3438) F > (3438) 11 > (3438) MyriaScreenII > (3438) http://myriascreen.com/ > (3438) c1(cc2c(c[nH]c2cc1)CCNC(=O)c1nn(nc1C)c1ccccc1)OC > (3438) N-[2-(5-methoxyindol-3-yl)ethyl](5-methyl-2-phenyl(1,2,3-triazol-4-yl))carboxa mide > (3438) 7 > (3438) 4 > (3438) 5 > (3438) -4.98627805709839 > (3438) 4.36698627471924 > (3438) 2 > (3438) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.0200 -0.4100 0.0000 C 0 0 0 0 0 0 -0.8700 0.0400 0.0000 C 0 0 0 0 0 0 -0.9200 1.0400 0.0000 C 0 0 0 0 0 0 -0.0800 1.5900 0.0000 C 0 0 0 0 0 0 0.8100 1.1300 0.0000 C 0 0 0 0 0 0 0.8600 0.1300 0.0000 C 0 0 0 0 0 0 1.7500 -0.3200 0.0000 C 0 0 0 0 0 0 1.9000 -1.3100 0.0000 C 0 0 0 0 0 0 2.8900 -1.4700 0.0000 S 0 0 0 0 0 0 3.3400 -0.5800 0.0000 C 0 0 0 0 0 0 2.6400 0.1300 0.0000 N 0 0 0 0 0 0 4.3300 -0.4200 0.0000 N 0 0 0 0 0 0 -1.8100 1.5000 0.0000 O 0 0 0 0 0 0 -1.7100 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.0400 0.0000 O 0 0 0 0 0 0 -3.4400 -0.5900 0.0000 C 0 0 0 0 0 0 -4.3300 -0.1300 0.0000 C 0 0 0 0 0 0 -3.3900 -1.5900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 14 1 0 3 4 1 0 3 13 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 M END > (3439) ST083319 > (3439) C12H12N2O3S > (3439) 264.304962158203 > (3439) > (3439) 43 > (3439) G > (3439) 11 > (3439) MyriaScreenII > (3439) http://myriascreen.com/ > (3439) c1c(c(ccc1c1nc(sc1)N)O)COC(=O)C > (3439) [5-(2-amino(1,3-thiazol-4-yl))-2-hydroxyphenyl]methyl acetate > (3439) 5 > (3439) 4 > (3439) 5 > (3439) -3.47071886062622 > (3439) 2.01844525337219 > (3439) 3 > (3439) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -1.4200 0.5400 0.0000 N 0 0 0 0 0 0 -1.3200 -0.4500 0.0000 N 0 0 0 0 0 0 -0.3500 -0.6700 0.0000 C 0 0 0 0 0 0 0.1700 0.1700 0.0000 C 0 0 0 0 0 0 -0.4800 0.9400 0.0000 C 0 0 0 0 0 0 -0.2700 1.9300 0.0000 C 0 0 0 0 0 0 1.1500 0.3600 0.0000 N 0 0 0 0 0 0 1.8200 -0.4000 0.0000 C 0 0 0 0 0 0 2.8000 -0.2200 0.0000 C 0 0 0 0 0 0 3.4600 -0.9900 0.0000 C 0 0 0 0 0 0 4.4500 -0.8200 0.0000 C 0 0 0 0 0 0 4.7700 0.1400 0.0000 C 0 0 0 0 0 0 4.1200 0.8900 0.0000 C 0 0 0 0 0 0 3.1300 0.7100 0.0000 C 0 0 0 0 0 0 5.7400 0.3700 0.0000 Cl 0 0 0 0 0 0 3.1300 -1.9300 0.0000 Cl 0 0 0 0 0 0 1.4800 -1.3500 0.0000 O 0 0 0 0 0 0 0.0400 -1.6000 0.0000 C 0 0 0 0 0 0 -2.2800 1.0300 0.0000 C 0 0 0 0 0 0 -3.1400 0.5400 0.0000 C 0 0 0 0 0 0 -3.1400 -0.4600 0.0000 O 0 0 0 0 0 0 -4.0100 1.0100 0.0000 O 0 0 0 0 0 0 -4.8700 0.5300 0.0000 C 0 0 0 0 0 0 -5.7400 1.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 1 0 2 3 2 0 3 4 1 0 3 18 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 2 0 9 14 1 0 10 11 1 0 10 16 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 M END > (3440) ST083409 > (3440) C16H17Cl2N3O3 > (3440) 370.234802246094 > (3440) > (3440) 43 > (3440) H > (3440) 11 > (3440) MyriaScreenII > (3440) http://myriascreen.com/ > (3440) n1(nc(C)c(c1C)NC(c1c(cc(cc1)Cl)Cl)=O)CC(=O)OCC > (3440) ethyl 2-{4-[(2,4-dichlorophenyl)carbonylamino]-3,5-dimethylpyrazolyl}acetate > (3440) 6 > (3440) 4 > (3440) 5 > (3440) -4.67405462265015 > (3440) 4.01145362854004 > (3440) 3 > (3440) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 21 0 0 0 0 0 0 0 0999 V2000 -2.1100 0.3600 0.0000 C 0 0 0 0 0 0 -2.1100 1.3700 0.0000 C 0 0 0 0 0 0 -1.2400 1.8800 0.0000 C 0 0 0 0 0 0 -0.3600 1.3700 0.0000 C 0 0 0 0 0 0 -0.3600 0.3600 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5100 0.0000 C 0 0 0 0 0 0 -1.6400 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6200 -0.5100 0.0000 C 0 0 0 0 0 0 -1.6400 0.7600 0.0000 C 0 0 0 0 0 0 -1.1400 0.1000 0.0000 C 0 0 0 0 0 0 0.5100 -0.1400 0.0000 N 0 0 0 0 0 0 0.5200 -1.1500 0.0000 C 0 0 0 0 0 0 1.3200 -1.7700 0.0000 C 0 0 0 0 0 0 2.3000 -1.5300 0.0000 C 0 0 0 0 0 0 2.7300 -0.6200 0.0000 C 0 0 0 0 0 0 2.2800 0.2900 0.0000 C 0 0 0 0 0 0 1.2900 0.5000 0.0000 C 0 0 0 0 0 0 -0.3900 -1.5900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 5 10 1 0 5 11 1 0 6 7 1 0 7 8 1 0 7 9 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 18 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (3441) R787973 > (3441) C16H25NO > (3441) 247.380645751953 > (3441) > (3441) 44 > (3441) A > (3441) 2 > (3441) MyriaScreenII > (3441) http://myriascreen.com/ > (3441) C12CC3CC(CC(C1)C3)(C2)N1C(CCCCC1)=O > (3441) 1-adamantanylazaperhydroepin-2-one > (3441) 2 > (3441) 4 > (3441) 0 > (3441) -4.67266225814819 > (3441) 4.8420295715332 > (3441) 1 > (3441) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 0.8700 1.2500 0.0000 N 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 O 0 0 0 0 0 0 -0.8700 1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 M END > (3442) R788104 > (3442) C10H12N2O2 > (3442) 192.217559814453 > (3442) > (3442) 44 > (3442) B > (3442) 2 > (3442) MyriaScreenII > (3442) http://myriascreen.com/ > (3442) N1=C(NCCC1)c1c(cc(cc1)O)O > (3442) 4-(3,4,5,6-tetrahydropyrimidin-2-yl)benzene-1,3-diol > (3442) 4 > (3442) 4 > (3442) 3 > (3442) -3.26411581039429 > (3442) 2.55231761932373 > (3442) 2 > (3442) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -4.1900 -0.7300 0.0000 C 0 0 0 0 0 0 -4.1900 -1.6900 0.0000 C 0 0 0 0 0 0 -3.3500 -2.1800 0.0000 C 0 0 0 0 0 0 -2.5100 -1.6900 0.0000 C 0 0 0 0 0 0 -2.5100 -0.7300 0.0000 C 0 0 0 0 0 0 -3.3500 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 O 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 0.7300 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 0.7300 0.0000 C 0 0 0 0 0 0 0.8400 2.1800 0.0000 O 0 0 0 0 0 0 2.5100 1.2100 0.0000 C 0 0 0 0 0 0 3.3500 0.7300 0.0000 N 0 0 0 0 0 0 4.1900 1.2100 0.0000 C 0 0 0 0 0 0 4.1900 2.1800 0.0000 C 0 0 0 0 0 0 2.5100 2.1800 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 16 1 0 13 14 2 0 13 15 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (3443) R788155 > (3443) C16H16N2O2 > (3443) 268.315307617188 > (3443) > (3443) 44 > (3443) C > (3443) 2 > (3443) MyriaScreenII > (3443) http://myriascreen.com/ > (3443) c1cccc(c1)COc1ccc(c(c1)O)C=1NCCN1 > (3443) 2-(2-imidazolin-2-yl)-5-(phenylmethoxy)phenol > (3443) 4 > (3443) 4 > (3443) 4 > (3443) -4.36756134033203 > (3443) 4.35084676742554 > (3443) 2 > (3443) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.3700 0.4900 0.0000 C 0 0 0 0 0 0 -3.3700 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 -0.9700 0.0000 O 0 0 0 0 0 0 -1.6800 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 0.4900 0.0000 C 0 0 0 0 0 0 1.6800 -0.4900 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 2.5300 -0.9700 0.0000 O 0 0 0 0 0 0 3.3700 -0.4900 0.0000 C 0 0 0 0 0 0 4.2100 -0.9700 0.0000 C 0 0 0 0 0 0 5.0500 -0.4900 0.0000 O 0 0 0 0 0 0 4.2100 -1.9500 0.0000 O 0 0 0 0 0 0 -0.8400 1.9500 0.0000 O 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 -1.9500 0.0000 C 0 0 0 0 0 0 -4.2100 -0.9700 0.0000 C 0 0 0 0 0 0 -5.0500 -0.4900 0.0000 C 0 0 0 0 0 0 -5.0500 0.4900 0.0000 C 0 0 0 0 0 0 -4.2100 0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 6 7 1 0 6 18 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 19 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (3444) R788406 > (3444) C19H16O5 > (3444) 324.333038330078 > (3444) > (3444) 44 > (3444) D > (3444) 2 > (3444) MyriaScreenII > (3444) http://myriascreen.com/ > (3444) c12c(oc(c2C(c2ccc(cc2)OCC(O)=O)=O)CC)cccc1 > (3444) 2-{4-[(2-ethylbenzo[b]furan-3-yl)carbonyl]phenoxy}acetic acid > (3444) 5 > (3444) 4 > (3444) 5 > (3444) -4.67446517944336 > (3444) 4.47459888458252 > (3444) 5 > (3444) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 Cl 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 S 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 1 0 M END > (3445) R788546 > (3445) C9H16ClNOS > (3445) 221.750885009766 > (3445) > (3445) 44 > (3445) E > (3445) 2 > (3445) MyriaScreenII > (3445) http://myriascreen.com/ > (3445) C1CCC(C(C1)Cl)NC(SCC)=O > (3445) N-(2-chlorocyclohexyl)ethylthiocarboxamide > (3445) 2 > (3445) 4 > (3445) 3 > (3445) -3.88763856887817 > (3445) 3.48880648612976 > (3445) 1 > (3445) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 31 0 0 0 0 0 0 0 0999 V2000 0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 1.2200 0.0000 C 0 0 0 0 0 0 1.2700 1.2200 0.0000 N 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 2.1100 1.7100 0.0000 O 0 0 0 0 0 0 -1.2700 1.7100 0.0000 C 0 0 0 0 0 0 -2.1200 1.2200 0.0000 C 0 0 0 0 0 0 -2.1200 0.2400 0.0000 C 0 0 0 0 0 0 -1.2700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9600 1.7100 0.0000 C 0 0 0 0 0 0 -2.9600 2.6900 0.0000 C 0 0 0 0 0 0 -2.1200 3.1800 0.0000 C 0 0 0 0 0 0 -1.2700 2.6900 0.0000 C 0 0 0 0 0 0 0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7100 0.0000 C 0 0 0 0 0 0 -0.4200 -2.6900 0.0000 C 0 0 0 0 0 0 0.4200 -3.1800 0.0000 C 0 0 0 0 0 0 1.2700 -2.6900 0.0000 C 0 0 0 0 0 0 1.2700 -1.7100 0.0000 C 0 0 0 0 0 0 2.1200 -1.2200 0.0000 N 0 0 0 0 0 0 2.9600 -1.7100 0.0000 O 0 0 0 0 0 0 -1.2700 -3.1800 0.0000 C 0 0 0 0 0 0 -2.1100 -2.6900 0.0000 C 0 0 0 0 0 0 -2.1100 -1.7100 0.0000 C 0 0 0 0 0 0 -1.2700 -1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 8 1 0 4 5 2 0 4 7 1 0 5 6 1 0 8 9 2 0 8 15 1 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 16 21 1 0 17 18 2 0 17 27 1 0 18 19 1 0 18 24 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M CHG 2 4 1 7 -1 M END > (3446) R788635 > (3446) C22H21N3O2 > (3446) 359.427764892578 > (3446) > (3446) 44 > (3446) F > (3446) 2 > (3446) MyriaScreenII > (3446) http://myriascreen.com/ > (3446) n1(c2c([n+](c1C)[O-])c1c(CC2)cccc1)C\1c2c(CCC1=N\O)cccc2 > (3446) 3-(2-(hydroxyimino)(1,3,4-trihydronaphthyl))-2-methyl-4,5-dihydrobenzo[e]benzi midazol-1-ol > (3446) 5 > (3446) 3 > (3446) 2 > (3446) -5.62471055984497 > (3446) 6.68661499023438 > (3446) 2 > (3446) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.6200 0.4900 0.0000 N 0 0 0 0 0 0 -0.2300 0.9700 0.0000 C 0 0 0 0 0 0 -0.2300 1.9500 0.0000 C 0 0 0 0 0 0 1.4600 1.9500 0.0000 N 0 0 0 0 0 0 1.4500 0.9700 0.0000 C 0 0 0 0 0 0 2.2900 0.4900 0.0000 C 0 0 0 0 0 0 -1.0700 2.4300 0.0000 C 0 0 0 0 0 0 -1.2000 0.9700 0.0000 C 0 0 0 0 0 0 -1.6900 0.1300 0.0000 C 0 0 0 0 0 0 -2.6600 0.1300 0.0000 C 0 0 0 0 0 0 -3.1500 0.9700 0.0000 C 0 0 0 0 0 0 -2.6600 1.8200 0.0000 C 0 0 0 0 0 0 -1.6900 1.8200 0.0000 C 0 0 0 0 0 0 0.6200 -0.4900 0.0000 C 0 0 0 0 0 0 -0.2200 -0.9700 0.0000 C 0 0 0 0 0 0 -1.0700 -0.4900 0.0000 N 0 0 0 0 0 0 -1.9100 -0.9800 0.0000 O 0 0 0 0 0 0 -0.2200 -1.9500 0.0000 C 0 0 0 0 0 0 1.4600 -0.9700 0.0000 C 0 0 0 0 0 0 1.4600 -1.9400 0.0000 C 0 0 0 0 0 0 2.3000 -2.4300 0.0000 C 0 0 0 0 0 0 3.1500 -1.9400 0.0000 C 0 0 0 0 0 0 3.1500 -0.9700 0.0000 C 0 0 0 0 0 0 2.3000 -0.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 2 8 1 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 14 19 1 0 15 16 2 0 15 18 1 0 16 17 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (3447) R788651 > (3447) C20H21N3O > (3447) 319.406372070313 > (3447) > (3447) 44 > (3447) G > (3447) 2 > (3447) MyriaScreenII > (3447) http://myriascreen.com/ > (3447) n1(c(c(nc1C)C)c1ccccc1)C(\C(=N\O)C)c1ccccc1 > (3447) 1-(2,4-dimethyl-5-phenylimidazolyl)-2-(hydroxyimino)-1-phenylpropane > (3447) 4 > (3447) 4 > (3447) 3 > (3447) -5.21723461151123 > (3447) 5.72706651687622 > (3447) 1 > (3447) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 N 0 0 0 0 0 0 0.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0.0000 1.2500 0.0000 N 0 0 0 0 0 0 0.8700 1.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 11 19 2 0 12 13 1 0 12 17 2 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 19 20 1 0 M END > (3448) R788821 > (3448) C16H22N2O2 > (3448) 274.362945556641 > (3448) > (3448) 44 > (3448) H > (3448) 2 > (3448) MyriaScreenII > (3448) http://myriascreen.com/ > (3448) C1CCc2c(C1)cc(cc2)C(/C(CCCC)=N/O)=N/O > (3448) 1,2-di(hydroxyimino)-1-(2-5,6,7,8-tetrahydronaphthyl)hexane > (3448) 4 > (3448) 4 > (3448) 7 > (3448) -4.55979442596436 > (3448) 4.84836101531982 > (3448) 2 > (3448) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 N 0 0 0 0 0 0 0.0000 2.7500 0.0000 O 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 O 0 0 0 0 0 0 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 2.7500 0.0000 N 0 0 0 0 0 0 -2.6000 3.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 2 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 15 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 M END > (3449) R788988 > (3449) C16H27N3O3 > (3449) 309.408813476563 > (3449) > (3449) 44 > (3449) A > (3449) 3 > (3449) MyriaScreenII > (3449) http://myriascreen.com/ > (3449) CC(/C(=N/O)C(=O)N(C1CCCCC1)C1CCCCC1)=N\O > (3449) N,N-dicyclohexyl-2,3-di(hydroxyimino)butanamide > (3449) 6 > (3449) 4 > (3449) 6 > (3449) -4.36261129379272 > (3449) 3.70883393287659 > (3449) 3 > (3449) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 3.3300 0.0000 0.0000 N 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 2.5000 1.4400 0.0000 N 0 0 0 0 0 0 4.1600 1.4400 0.0000 C 0 0 0 0 0 0 4.1600 0.4800 0.0000 C 0 0 0 0 0 0 1.6600 0.0000 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 C 0 0 0 0 0 0 0.8300 -1.4400 0.0000 C 0 0 0 0 0 0 1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 -1.4400 0.0000 O 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 -2.5000 -1.4400 0.0000 C 0 0 0 0 0 0 -3.3300 -0.9600 0.0000 C 0 0 0 0 0 0 -4.1600 -1.4400 0.0000 C 0 0 0 0 0 0 0.8300 1.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 17 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (3450) R789143 > (3450) C13H18N2O2 > (3450) 234.298202514648 > (3450) > (3450) 44 > (3450) B > (3450) 3 > (3450) MyriaScreenII > (3450) http://myriascreen.com/ > (3450) N1C(=NCC1)c1c(cc(cc1)OCCCC)O > (3450) 5-butoxy-2-(2-imidazolin-2-yl)phenol > (3450) 4 > (3450) 4 > (3450) 6 > (3450) -4.04162406921387 > (3450) 3.85648131370544 > (3450) 2 > (3450) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 N 0 0 0 0 0 0 1.7300 1.7500 0.0000 O 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 20 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (3451) R789259 > (3451) C17H13NO2 > (3451) 263.295745849609 > (3451) > (3451) 44 > (3451) C > (3451) 3 > (3451) MyriaScreenII > (3451) http://myriascreen.com/ > (3451) c1ccc2c(c1)c(c(cc2)/C(=N\O)c1ccccc1)O > (3451) 2-((hydroxyimino)phenylmethyl)naphthol > (3451) 3 > (3451) 4 > (3451) 3 > (3451) -4.46541976928711 > (3451) 4.70441913604736 > (3451) 2 > (3451) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 -1.2500 0.2400 0.0000 C 0 0 0 0 0 0 -1.2500 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 1.2100 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 1.2500 -1.2100 0.0000 C 0 0 0 0 0 0 2.0900 -1.6900 0.0000 C 0 0 0 0 0 0 2.9300 -1.2100 0.0000 C 0 0 0 0 0 0 2.9300 -0.2400 0.0000 C 0 0 0 0 0 0 2.0900 0.2400 0.0000 C 0 0 0 0 0 0 3.7700 -1.6900 0.0000 Br 0 0 0 0 0 0 1.2600 1.6900 0.0000 O 0 0 0 0 0 0 -2.0900 1.6900 0.0000 C 0 0 0 0 0 0 -2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9300 0.2400 0.0000 C 0 0 0 0 0 0 -3.7700 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7700 -1.2100 0.0000 C 0 0 0 0 0 0 -2.9300 -1.6900 0.0000 C 0 0 0 0 0 0 -2.0900 -1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 15 1 0 3 4 1 0 3 14 1 0 4 5 2 0 4 13 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M CHG 2 4 1 13 -1 M END > (3452) R789348 > (3452) C16H13BrN2O > (3452) 329.196105957031 > (3452) > (3452) 44 > (3452) D > (3452) 3 > (3452) MyriaScreenII > (3452) http://myriascreen.com/ > (3452) [nH]1c(c([n+](c1c1ccc(cc1)Br)[O-])C)c1ccccc1 > (3452) 2-(4-bromophenyl)-4-methyl-5-phenylimidazol-3-ol > (3452) 3 > (3452) 3 > (3452) 0 > (3452) -5.06595134735107 > (3452) 6.16334295272827 > (3452) 1 > (3452) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.5100 1.2100 0.0000 C 0 0 0 0 0 0 -2.5100 0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 S 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 1.6900 0.0000 Cl 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 2.5100 -1.6900 0.0000 C 0 0 0 0 0 0 3.3500 -1.2100 0.0000 C 0 0 0 0 0 0 3.3500 -0.2400 0.0000 C 0 0 0 0 0 0 2.5100 0.2400 0.0000 C 0 0 0 0 0 0 4.1900 0.2400 0.0000 Cl 0 0 0 0 0 0 0.0000 -1.2100 0.0000 O 0 0 0 0 0 0 -3.3500 -0.2400 0.0000 C 0 0 0 0 0 0 -4.1900 0.2400 0.0000 C 0 0 0 0 0 0 -4.1900 1.2100 0.0000 C 0 0 0 0 0 0 -3.3500 1.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (3453) R795526 > (3453) C15H9Cl2NOS > (3453) 322.213989257813 > (3453) > (3453) 44 > (3453) E > (3453) 3 > (3453) MyriaScreenII > (3453) http://myriascreen.com/ > (3453) c12c(sc(c2Cl)C(Nc2cccc(c2)Cl)=O)cccc1 > (3453) (3-chlorobenzo[b]thiophen-2-yl)-N-(3-chlorophenyl)carboxamide > (3453) 2 > (3453) 4 > (3453) 1 > (3453) -4.88061809539795 > (3453) 5.30128908157349 > (3453) 1 > (3453) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.9400 0.7300 0.0000 C 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.7300 0.0000 S 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 Cl 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 2.1000 -2.1900 0.0000 C 0 0 0 0 0 0 2.9400 -1.7000 0.0000 C 0 0 0 0 0 0 2.9400 -0.7300 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 3.7900 -0.2400 0.0000 N 0 0 0 0 0 0 4.6300 -0.7300 0.0000 O 0 0 0 0 0 0 3.7900 0.7300 0.0000 O 0 0 0 0 0 0 -0.4200 -1.7000 0.0000 O 0 0 0 0 0 0 -3.7900 -0.7300 0.0000 C 0 0 0 0 0 0 -4.6300 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6300 0.7300 0.0000 C 0 0 0 0 0 0 -3.7900 1.2100 0.0000 C 0 0 0 0 0 0 -3.7900 2.1900 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 18 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 2 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M CHG 2 15 1 16 -1 M END > (3454) R795534 > (3454) C15H8Cl2N2O3S > (3454) 367.211608886719 > (3454) > (3454) 44 > (3454) F > (3454) 3 > (3454) MyriaScreenII > (3454) http://myriascreen.com/ > (3454) c12c(sc(c2Cl)C(Nc2cccc(c2)[N+]([O-])=O)=O)cccc1Cl > (3454) (3,4-dichlorobenzo[b]thiophen-2-yl)-N-(3-nitrophenyl)carboxamide > (3454) 5 > (3454) 4 > (3454) 1 > (3454) -4.8653507232666 > (3454) 4.94550800323486 > (3454) 3 > (3454) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.5200 0.7300 0.0000 C 0 0 0 0 0 0 -2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 S 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 0.0000 1.2100 0.0000 Cl 0 0 0 0 0 0 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 2.5200 -2.1800 0.0000 C 0 0 0 0 0 0 3.3600 -1.7000 0.0000 C 0 0 0 0 0 0 3.3600 -0.7300 0.0000 C 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 4.2000 -0.2400 0.0000 Cl 0 0 0 0 0 0 0.0000 -1.7000 0.0000 O 0 0 0 0 0 0 -3.3600 -0.7300 0.0000 C 0 0 0 0 0 0 -4.2000 -0.2400 0.0000 C 0 0 0 0 0 0 -4.2000 0.7300 0.0000 C 0 0 0 0 0 0 -3.3600 1.2100 0.0000 C 0 0 0 0 0 0 -3.3600 2.1800 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (3455) R795585 > (3455) C15H8Cl3NOS > (3455) 356.658752441406 > (3455) > (3455) 44 > (3455) G > (3455) 3 > (3455) MyriaScreenII > (3455) http://myriascreen.com/ > (3455) c12c(sc(c2Cl)C(Nc2cccc(c2)Cl)=O)cccc1Cl > (3455) (3,4-dichlorobenzo[b]thiophen-2-yl)-N-(3-chlorophenyl)carboxamide > (3455) 2 > (3455) 4 > (3455) 1 > (3455) -5.1131272315979 > (3455) 5.80496263504028 > (3455) 1 > (3455) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.0300 1.5800 0.0000 C 0 0 0 0 0 0 -2.0300 0.6400 0.0000 C 0 0 0 0 0 0 -1.2200 0.1700 0.0000 S 0 0 0 0 0 0 -0.4100 0.6400 0.0000 C 0 0 0 0 0 0 -0.4100 1.5800 0.0000 C 0 0 0 0 0 0 0.4100 2.0500 0.0000 Cl 0 0 0 0 0 0 0.4100 0.1700 0.0000 C 0 0 0 0 0 0 1.2200 0.6400 0.0000 N 0 0 0 0 0 0 2.0300 0.1700 0.0000 C 0 0 0 0 0 0 2.0300 -0.7700 0.0000 C 0 0 0 0 0 0 2.8400 -1.2300 0.0000 S 0 0 0 0 0 0 3.6500 -0.7700 0.0000 C 0 0 0 0 0 0 3.6500 0.1700 0.0000 C 0 0 0 0 0 0 3.3100 -2.0500 0.0000 O 0 0 0 0 0 0 2.3700 -2.0500 0.0000 O 0 0 0 0 0 0 0.4100 -0.7700 0.0000 O 0 0 0 0 0 0 -2.8400 0.1700 0.0000 C 0 0 0 0 0 0 -3.6500 0.6400 0.0000 C 0 0 0 0 0 0 -3.6500 1.5800 0.0000 C 0 0 0 0 0 0 -2.8400 2.0500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 11 14 2 0 11 15 2 0 12 13 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (3456) R798150 > (3456) C13H12ClNO3S2 > (3456) 329.827911376953 > (3456) > (3456) 44 > (3456) H > (3456) 3 > (3456) MyriaScreenII > (3456) http://myriascreen.com/ > (3456) c12c(sc(c2Cl)C(NC2CS(CC2)(=O)=O)=O)cccc1 > (3456) N-(1,1-dioxothiolan-3-yl)(3-chlorobenzo[b]thiophen-2-yl)carboxamide > (3456) 4 > (3456) 4 > (3456) 2 > (3456) -3.80811858177185 > (3456) 1.5864804983139 > (3456) 3 > (3456) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.6800 0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 0.0000 0.0000 C 0 0 0 0 0 0 -0.8400 -0.4800 0.0000 S 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 1.4500 0.0000 Cl 0 0 0 0 0 0 0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 1.6800 0.0000 0.0000 N 0 0 0 0 0 0 2.5100 -0.4800 0.0000 C 0 0 0 0 0 0 3.3500 0.0000 0.0000 C 0 0 0 0 0 0 3.3500 0.9700 0.0000 C 0 0 0 0 0 0 2.5100 1.4500 0.0000 C 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 4.1900 1.4500 0.0000 C 0 0 0 0 0 0 0.8400 -1.4500 0.0000 O 0 0 0 0 0 0 -2.5100 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3500 0.0000 0.0000 C 0 0 0 0 0 0 -3.3500 0.9700 0.0000 C 0 0 0 0 0 0 -2.5100 1.4500 0.0000 C 0 0 0 0 0 0 -4.1900 -0.4800 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 15 2 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (3457) R798215 > (3457) C15H15Cl2NOS > (3457) 328.261627197266 > (3457) > (3457) 44 > (3457) A > (3457) 4 > (3457) MyriaScreenII > (3457) http://myriascreen.com/ > (3457) c12c(sc(c2Cl)C(N2CCC(CC2)C)=O)cc(cc1)Cl > (3457) 3,6-dichlorobenzo[b]thiophen-2-yl 4-methylpiperidyl ketone > (3457) 2 > (3457) 4 > (3457) 1 > (3457) -5.12553739547729 > (3457) 5.58879852294922 > (3457) 1 > (3457) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.1000 0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.7300 0.0000 S 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.7300 0.0000 C 0 0 0 0 0 0 0.4200 1.2100 0.0000 Cl 0 0 0 0 0 0 0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 1.2600 -0.2400 0.0000 N 0 0 0 0 0 0 2.1000 -0.7300 0.0000 C 0 0 0 0 0 0 2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 2.9400 -2.1800 0.0000 C 0 0 0 0 0 0 3.7800 -1.7000 0.0000 C 0 0 0 0 0 0 3.7800 -0.7300 0.0000 C 0 0 0 0 0 0 2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 2.9400 0.7300 0.0000 Cl 0 0 0 0 0 0 0.4200 -1.7000 0.0000 O 0 0 0 0 0 0 -2.9400 -0.7300 0.0000 C 0 0 0 0 0 0 -3.7800 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7800 0.7300 0.0000 C 0 0 0 0 0 0 -2.9400 1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 2.1800 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (3458) R798649 > (3458) C15H8Cl3NOS > (3458) 356.658752441406 > (3458) > (3458) 44 > (3458) B > (3458) 4 > (3458) MyriaScreenII > (3458) http://myriascreen.com/ > (3458) c12c(sc(c2Cl)C(Nc2ccccc2Cl)=O)cccc1Cl > (3458) (3,4-dichlorobenzo[b]thiophen-2-yl)-N-(2-chlorophenyl)carboxamide > (3458) 2 > (3458) 4 > (3458) 1 > (3458) -5.06523561477661 > (3458) 5.6550087928772 > (3458) 1 > (3458) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 S 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 0.8400 1.7000 0.0000 Cl 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 N 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 3.3600 -1.7000 0.0000 C 0 0 0 0 0 0 4.2000 -1.2100 0.0000 C 0 0 0 0 0 0 4.2000 -0.2400 0.0000 C 0 0 0 0 0 0 3.3600 0.2400 0.0000 C 0 0 0 0 0 0 3.3600 1.2100 0.0000 F 0 0 0 0 0 0 0.8400 -1.2100 0.0000 O 0 0 0 0 0 0 -2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3600 0.2400 0.0000 C 0 0 0 0 0 0 -3.3600 1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 1.7000 0.0000 C 0 0 0 0 0 0 -4.2000 -0.2400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (3459) R799327 > (3459) C15H8Cl2FNOS > (3459) 340.204467773438 > (3459) > (3459) 44 > (3459) C > (3459) 4 > (3459) MyriaScreenII > (3459) http://myriascreen.com/ > (3459) c12c(sc(c2Cl)C(Nc2ccccc2F)=O)cc(cc1)Cl > (3459) (3,6-dichlorobenzo[b]thiophen-2-yl)-N-(2-fluorophenyl)carboxamide > (3459) 2 > (3459) 4 > (3459) 1 > (3459) -4.85148000717163 > (3459) 5.19136524200439 > (3459) 1 > (3459) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 O 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 4.7600 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 F 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 N 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 1.7500 0.0000 C 0 0 0 0 0 0 -4.7600 1.2500 0.0000 C 0 0 0 0 0 0 -4.7600 0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 10 1 0 6 7 2 0 7 8 1 0 8 9 2 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (3460) R814253 > (3460) C19H21FN2O > (3460) 312.387023925781 > (3460) > (3460) 44 > (3460) D > (3460) 4 > (3460) MyriaScreenII > (3460) http://myriascreen.com/ > (3460) N(C(=O)c1c(cccc1)F)C1CCN(CC1)Cc1ccccc1 > (3460) (2-fluorophenyl)-N-[1-benzyl(4-piperidyl)]carboxamide > (3460) 3 > (3460) 4 > (3460) 2 > (3460) -4.7000880241394 > (3460) 4.28143310546875 > (3460) 1 > (3460) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 N 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 O 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 O 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 2.1600 1.2500 0.0000 C 0 0 0 0 0 0 4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 4.7600 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -1.7500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 20 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 M END > (3461) R818305 > (3461) C20H13ClN2O2 > (3461) 348.788208007813 > (3461) > (3461) 44 > (3461) E > (3461) 4 > (3461) MyriaScreenII > (3461) http://myriascreen.com/ > (3461) c12c(ncn(c1=O)CC(=O)c1c3c(ccc1)cccc3)cc(cc2)Cl > (3461) 7-chloro-3-(2-naphthyl-2-oxoethyl)-3-hydroquinazolin-4-one > (3461) 4 > (3461) 4 > (3461) 3 > (3461) -4.67436075210571 > (3461) 3.33647656440735 > (3461) 2 > (3461) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.9600 0.0000 N 0 0 0 0 0 0 -0.8300 1.4300 0.0000 N 0 0 0 0 0 0 -0.8300 2.3900 0.0000 O 0 0 0 0 0 0 0.8300 2.3900 0.0000 C 0 0 0 0 0 0 0.8200 1.4300 0.0000 C 0 0 0 0 0 0 1.6600 2.8700 0.0000 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -1.4300 0.0000 C 0 0 0 0 0 0 0.0000 -1.9100 0.0000 C 0 0 0 0 0 0 0.8300 -1.4300 0.0000 C 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 1.6600 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.8700 0.0000 Br 0 0 0 0 0 0 -1.6600 0.0000 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 7 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 8 15 1 0 9 10 2 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 M CHG 2 1 1 2 -1 M END > (3462) R822191 > (3462) C9H6Br2N2O2 > (3462) 333.966918945313 > (3462) > (3462) 44 > (3462) F > (3462) 4 > (3462) MyriaScreenII > (3462) http://myriascreen.com/ > (3462) [n+]1([n-]oc(c1)=O)c1c(cc(cc1C)Br)Br > (3462) 3-(2,4-dibromo-6-methylphenyl)-1,2,3-oxadiazolin-5-one > (3462) 4 > (3462) 4 > (3462) 0 > (3462) -4.25704860687256 > (3462) 4.37650156021118 > (3462) 2 > (3462) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 O 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 M END > (3463) R823139 > (3463) C13H11FN2O > (3463) 230.241622924805 > (3463) > (3463) 44 > (3463) G > (3463) 4 > (3463) MyriaScreenII > (3463) http://myriascreen.com/ > (3463) N(C(Nc1ccccc1)=O)c1cc(ccc1)F > (3463) N-(3-fluorophenyl)(phenylamino)carboxamide > (3463) 3 > (3463) 4 > (3463) 0 > (3463) -3.98939061164856 > (3463) 3.76187944412231 > (3463) 1 > (3463) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 31 0 0 0 0 0 0 0 0999 V2000 -2.1200 0.4900 0.0000 C 0 0 0 0 0 0 -2.1200 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 -0.9800 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 N 0 0 0 0 0 0 -1.2700 0.9800 0.0000 C 0 0 0 0 0 0 -1.2700 1.9500 0.0000 N 0 0 0 0 0 0 -0.4200 2.4400 0.0000 C 0 0 0 0 0 0 -0.4200 3.4200 0.0000 C 0 0 0 0 0 0 -1.2700 3.9100 0.0000 C 0 0 0 0 0 0 -1.2700 4.8800 0.0000 C 0 0 0 0 0 0 -0.4200 5.3700 0.0000 C 0 0 0 0 0 0 0.4200 4.8800 0.0000 C 0 0 0 0 0 0 0.4200 3.9100 0.0000 C 0 0 0 0 0 0 1.2700 6.3500 0.0000 O 0 0 0 0 0 0 0.4200 6.8400 0.0000 C 0 0 0 0 0 0 -0.4200 6.3500 0.0000 O 0 0 0 0 0 0 0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 1.2700 -0.4900 0.0000 C 0 0 0 0 0 0 2.1200 -0.9800 0.0000 C 0 0 0 0 0 0 2.1200 -1.9500 0.0000 C 0 0 0 0 0 0 1.2700 -2.4400 0.0000 C 0 0 0 0 0 0 0.4200 -1.9500 0.0000 C 0 0 0 0 0 0 -2.9600 -0.9800 0.0000 C 0 0 0 0 0 0 -3.8100 -0.4900 0.0000 C 0 0 0 0 0 0 -3.8100 0.4900 0.0000 C 0 0 0 0 0 0 -2.9600 0.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 2 0 4 5 1 0 4 18 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (3464) R823368 > (3464) C22H17N3O2 > (3464) 355.39599609375 > (3464) > (3464) 44 > (3464) H > (3464) 4 > (3464) MyriaScreenII > (3464) http://myriascreen.com/ > (3464) c12c(nc(nc1NCc1ccc3c(c1)OCO3)c1ccccc1)cccc2 > (3464) (2H-benzo[d]1,3-dioxolen-5-ylmethyl)(2-phenylquinazolin-4-yl)amine > (3464) 5 > (3464) 4 > (3464) 2 > (3464) -5.24452209472656 > (3464) 5.30976629257202 > (3464) 2 > (3464) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 N 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 O 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 S 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 3.9000 -2.0000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 F 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 2 0 4 5 1 0 4 16 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 24 1 0 20 21 2 0 21 22 1 0 22 23 2 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (3465) R826928 > (3465) C22H17FN2O2S > (3465) 392.453674316406 > (3465) > (3465) 44 > (3465) A > (3465) 5 > (3465) MyriaScreenII > (3465) http://myriascreen.com/ > (3465) c12c(nc(n(c1=O)c1ccc(cc1)OC)SCc1c(cccc1)F)cccc2 > (3465) 2-[(2-fluorophenyl)methylthio]-3-(4-methoxyphenyl)-3-hydroquinazolin-4-one > (3465) 4 > (3465) 4 > (3465) 3 > (3465) -5.43073463439941 > (3465) 5.35769510269165 > (3465) 2 > (3465) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 0.4100 0.0000 0.0000 N 0 0 0 0 0 0 0.4100 -0.9400 0.0000 C 0 0 0 0 0 0 1.2300 -1.4200 0.0000 C 0 0 0 0 0 0 2.0500 -0.9400 0.0000 C 0 0 0 0 0 0 2.0500 0.0000 0.0000 C 0 0 0 0 0 0 1.2300 0.4700 0.0000 C 0 0 0 0 0 0 1.2300 1.4200 0.0000 N 0 0 0 0 0 0 2.0500 1.8900 0.0000 C 0 0 0 0 0 0 2.0500 2.8300 0.0000 N 0 0 0 0 0 0 0.4100 2.8300 0.0000 C 0 0 0 0 0 0 0.4100 1.8900 0.0000 C 0 0 0 0 0 0 2.8600 1.4200 0.0000 C 0 0 0 0 0 0 2.8600 -1.4200 0.0000 C 0 0 0 0 0 0 1.2300 -2.3600 0.0000 C 0 0 0 0 0 0 0.4100 -2.8300 0.0000 N 0 0 0 0 0 0 -0.4100 -1.4200 0.0000 N 0 0 0 0 0 0 -1.2300 -0.9400 0.0000 C 0 0 0 0 0 0 -1.2300 0.0000 0.0000 C 0 0 0 0 0 0 -2.0500 0.4700 0.0000 C 0 0 0 0 0 0 -2.8600 0.0000 0.0000 C 0 0 0 0 0 0 -2.8600 -0.9400 0.0000 C 0 0 0 0 0 0 -2.0500 -1.4200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 16 2 0 3 4 2 0 3 14 1 0 4 5 1 0 4 13 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 14 15 3 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (3466) R827789 > (3466) C17H13N5 > (3466) 287.323913574219 > (3466) > (3466) 44 > (3466) B > (3466) 5 > (3466) MyriaScreenII > (3466) http://myriascreen.com/ > (3466) n12c(c(c(cc1n1c(ncc1)C)C)C#N)nc1c2cccc1 > (3466) 2-methyl-4-(2-methylimidazolyl)-5-hydropyridino[1,2-a]benzimidazolecarbonitril e > (3466) 5 > (3466) 4 > (3466) 0 > (3466) -4.51624965667725 > (3466) 3.50113725662231 > (3466) 0 > (3466) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.8200 0.0000 0.0000 N 0 0 0 0 0 0 -0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 0.0000 -1.4300 0.0000 C 0 0 0 0 0 0 0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 0.8200 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 C 0 0 0 0 0 0 0.0000 1.4300 0.0000 N 0 0 0 0 0 0 -0.8200 1.9000 0.0000 C 0 0 0 0 0 0 -0.8200 2.8500 0.0000 N 0 0 0 0 0 0 0.8200 2.8500 0.0000 C 0 0 0 0 0 0 0.8200 1.9000 0.0000 C 0 0 0 0 0 0 1.6500 0.4700 0.0000 C 0 0 0 0 0 0 2.4700 0.0000 0.0000 C 0 0 0 0 0 0 3.2900 0.4700 0.0000 C 0 0 0 0 0 0 4.1100 0.0000 0.0000 N 0 0 0 0 0 0 1.6500 -1.4300 0.0000 C 0 0 0 0 0 0 0.0000 -2.3800 0.0000 C 0 0 0 0 0 0 -0.8200 -2.8500 0.0000 N 0 0 0 0 0 0 -1.6500 -1.4300 0.0000 N 0 0 0 0 0 0 -2.4700 -0.9500 0.0000 C 0 0 0 0 0 0 -2.4700 0.0000 0.0000 C 0 0 0 0 0 0 -3.2900 0.4700 0.0000 C 0 0 0 0 0 0 -4.1100 0.0000 0.0000 C 0 0 0 0 0 0 -4.1100 -0.9500 0.0000 C 0 0 0 0 0 0 -3.2900 -1.4300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 1 0 2 3 1 0 2 19 2 0 3 4 2 0 3 17 1 0 4 5 1 0 4 16 1 0 5 6 2 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 13 14 1 0 14 15 3 0 17 18 3 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (3467) R828440 > (3467) C19H14N6 > (3467) 326.360595703125 > (3467) > (3467) 44 > (3467) C > (3467) 5 > (3467) MyriaScreenII > (3467) http://myriascreen.com/ > (3467) n12c(c(c(c(c1n1cncc1)CCC#N)C)C#N)nc1c2cccc1 > (3467) 3-(2-cyanoethyl)-4-imidazolyl-2-methyl-5-hydropyridino[1,2-a]benzimidazolecarb onitrile > (3467) 6 > (3467) 4 > (3467) 2 > (3467) -4.43115854263306 > (3467) 2.60953712463379 > (3467) 0 > (3467) 0 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.7100 0.0000 N 0 0 0 0 0 0 0.0000 -2.6900 0.0000 C 0 0 0 0 0 0 0.8500 -3.1800 0.0000 C 0 0 0 0 0 0 1.7000 -2.6900 0.0000 C 0 0 0 0 0 0 1.7000 -1.7100 0.0000 C 0 0 0 0 0 0 0.8500 -1.2200 0.0000 C 0 0 0 0 0 0 0.8500 -0.2400 0.0000 N 0 0 0 0 0 0 1.7000 0.2500 0.0000 C 0 0 0 0 0 0 1.7000 1.2200 0.0000 C 0 0 0 0 0 0 0.8500 1.7100 0.0000 N 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8500 2.6900 0.0000 C 0 0 0 0 0 0 1.7000 3.1800 0.0000 C 0 0 0 0 0 0 1.7000 4.1600 0.0000 C 0 0 0 0 0 0 0.8500 4.6500 0.0000 C 0 0 0 0 0 0 0.0000 4.1600 0.0000 C 0 0 0 0 0 0 0.0000 3.1800 0.0000 N 0 0 0 0 0 0 2.5400 -1.2200 0.0000 C 0 0 0 0 0 0 3.3900 -1.7100 0.0000 C 0 0 0 0 0 0 2.5400 -0.2500 0.0000 C 0 0 0 0 0 0 2.5400 -3.1800 0.0000 C 0 0 0 0 0 0 0.8500 -4.1600 0.0000 C 0 0 0 0 0 0 1.7000 -4.6500 0.0000 N 0 0 0 0 0 0 -0.8500 -3.1800 0.0000 N 0 0 0 0 0 0 -1.7000 -2.6900 0.0000 C 0 0 0 0 0 0 -1.7000 -1.7100 0.0000 C 0 0 0 0 0 0 -2.5400 -1.2200 0.0000 C 0 0 0 0 0 0 -3.3900 -1.7100 0.0000 C 0 0 0 0 0 0 -3.3900 -2.6900 0.0000 C 0 0 0 0 0 0 -2.5400 -3.1800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 27 1 0 2 3 1 0 2 25 2 0 3 4 2 0 3 23 1 0 4 5 1 0 4 22 1 0 5 6 2 0 5 19 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 19 21 1 0 23 24 3 0 25 26 1 0 26 27 2 0 26 31 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 M END > (3468) R828505 > (3468) C25H26N6 > (3468) 410.521881103516 > (3468) > (3468) 44 > (3468) D > (3468) 5 > (3468) MyriaScreenII > (3468) http://myriascreen.com/ > (3468) n12c(c(c(c(c1N1CCN(CC1)c1ccccn1)C(C)C)C)C#N)nc1c2cccc1 > (3468) 2-methyl-3-(methylethyl)-4-(4-(2-pyridyl)piperazinyl)-5-hydropyridino[1,2-a]be nzimidazolecarbonitrile > (3468) 6 > (3468) 3 > (3468) 1 > (3468) -6.09215927124023 > (3468) 6.44979906082153 > (3468) 0 > (3468) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.4800 0.0000 N 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 1.9400 0.0000 N 0 0 0 0 0 0 0.8400 2.4300 0.0000 N 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 2.5200 0.4800 0.0000 C 0 0 0 0 0 0 3.3600 0.9700 0.0000 C 0 0 0 0 0 0 4.2000 0.4800 0.0000 C 0 0 0 0 0 0 1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -1.9400 0.0000 C 0 0 0 0 0 0 -0.8400 -2.4300 0.0000 N 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 N 0 0 0 0 0 0 -2.5200 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5200 0.4800 0.0000 C 0 0 0 0 0 0 -3.3600 0.9700 0.0000 C 0 0 0 0 0 0 -4.2000 0.4800 0.0000 C 0 0 0 0 0 0 -4.2000 -0.4900 0.0000 C 0 0 0 0 0 0 -3.3600 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 16 2 0 3 4 2 0 3 14 1 0 4 5 1 0 4 13 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 14 15 3 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (3469) R828645 > (3469) C17H19N5 > (3469) 293.371551513672 > (3469) > (3469) 44 > (3469) E > (3469) 5 > (3469) MyriaScreenII > (3469) http://myriascreen.com/ > (3469) n12c(c(c(c(c1NN)CCCC)C)C#N)nc1c2cccc1 > (3469) 3-butyl-4-hydrazino-2-methyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile > (3469) 5 > (3469) 4 > (3469) 3 > (3469) -4.59461784362793 > (3469) 4.45432662963867 > (3469) 0 > (3469) 3 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.7100 0.0000 N 0 0 0 0 0 0 0.0000 -2.6900 0.0000 C 0 0 0 0 0 0 0.8500 -3.1800 0.0000 C 0 0 0 0 0 0 1.7000 -2.6900 0.0000 C 0 0 0 0 0 0 1.7000 -1.7100 0.0000 C 0 0 0 0 0 0 0.8500 -1.2200 0.0000 C 0 0 0 0 0 0 0.8500 -0.2400 0.0000 N 0 0 0 0 0 0 1.7000 0.2400 0.0000 C 0 0 0 0 0 0 1.7000 1.2200 0.0000 C 0 0 0 0 0 0 0.8500 1.7100 0.0000 N 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8500 2.6900 0.0000 C 0 0 0 0 0 0 1.7000 3.1800 0.0000 C 0 0 0 0 0 0 1.7000 4.1600 0.0000 C 0 0 0 0 0 0 0.8500 4.6500 0.0000 C 0 0 0 0 0 0 0.0000 4.1600 0.0000 C 0 0 0 0 0 0 0.0000 3.1800 0.0000 N 0 0 0 0 0 0 2.5400 -1.2200 0.0000 C 0 0 0 0 0 0 3.3900 -1.7100 0.0000 C 0 0 0 0 0 0 2.5400 -3.1800 0.0000 C 0 0 0 0 0 0 0.8500 -4.1600 0.0000 C 0 0 0 0 0 0 0.0000 -4.6500 0.0000 N 0 0 0 0 0 0 -0.8500 -3.1800 0.0000 N 0 0 0 0 0 0 -1.7000 -2.6900 0.0000 C 0 0 0 0 0 0 -1.7000 -1.7100 0.0000 C 0 0 0 0 0 0 -2.5400 -1.2200 0.0000 C 0 0 0 0 0 0 -3.3900 -1.7100 0.0000 C 0 0 0 0 0 0 -3.3900 -2.6900 0.0000 C 0 0 0 0 0 0 -2.5400 -3.1800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 26 1 0 2 3 1 0 2 24 2 0 3 4 2 0 3 22 1 0 4 5 1 0 4 21 1 0 5 6 2 0 5 19 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 2 0 22 23 3 0 24 25 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (3470) R828785 > (3470) C24H22N6 > (3470) 394.479125976563 > (3470) > (3470) 44 > (3470) F > (3470) 5 > (3470) MyriaScreenII > (3470) http://myriascreen.com/ > (3470) n12c(c(c(c(c1N1CCN(CC1)c1ccccn1)C=C)C)C#N)nc1c2cccc1 > (3470) 2-methyl-4-(4-(2-pyridyl)piperazinyl)-3-vinyl-5-hydropyridino[1,2-a]benzimidaz olecarbonitrile > (3470) 6 > (3470) 4 > (3470) 1 > (3470) -5.73853492736816 > (3470) 5.5750584602356 > (3470) 0 > (3470) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -1.6600 1.9100 0.0000 C 0 0 0 0 0 0 -1.6600 0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 O 0 0 0 0 0 0 0.0000 0.9600 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 1.6600 0.9600 0.0000 N 0 0 0 0 0 0 1.6600 1.9100 0.0000 C 0 0 0 0 0 0 0.8300 2.3900 0.0000 C 0 0 0 0 0 0 0.8300 3.3500 0.0000 O 0 0 0 0 0 0 2.4800 2.3900 0.0000 O 0 0 0 0 0 0 2.4800 0.4800 0.0000 C 0 0 0 0 0 0 2.4800 -0.4800 0.0000 S 0 0 0 0 0 0 3.3100 -0.9600 0.0000 C 0 0 0 0 0 0 4.1400 -0.4800 0.0000 N 0 0 0 0 0 0 3.3100 0.9600 0.0000 N 0 0 0 0 0 0 3.3100 -1.9100 0.0000 C 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 C 0 0 0 0 0 0 0.0000 -1.9100 0.0000 C 0 0 0 0 0 0 0.8300 -2.3900 0.0000 C 0 0 0 0 0 0 1.6600 -1.9100 0.0000 C 0 0 0 0 0 0 1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 0.8300 -3.3500 0.0000 C 0 0 0 0 0 0 -2.4800 0.4800 0.0000 C 0 0 0 0 0 0 -3.3100 0.9600 0.0000 C 0 0 0 0 0 0 -3.3100 1.9100 0.0000 C 0 0 0 0 0 0 -2.4800 2.3900 0.0000 C 0 0 0 0 0 0 -4.1400 2.3900 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 9 2 0 6 7 1 0 6 18 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 11 2 0 9 10 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 25 26 2 0 26 27 1 0 27 28 2 0 27 29 1 0 M END > (3471) R828823 > (3471) C21H16FN3O3S > (3471) 409.440856933594 > (3471) > (3471) 44 > (3471) G > (3471) 5 > (3471) MyriaScreenII > (3471) http://myriascreen.com/ > (3471) c1c(C(=O)C=2C(N(C(C2O)=O)c2sc(nn2)C)c2ccc(cc2)C)ccc(c1)F > (3471) 4-[(4-fluorophenyl)carbonyl]-3-hydroxy-1-(5-methyl(1,3,4-thiadiazol-2-yl))-5-( 4-methylphenyl)-3-pyrrolin-2-one > (3471) 6 > (3471) 4 > (3471) 2 > (3471) -4.76024293899536 > (3471) 3.31341505050659 > (3471) 3 > (3471) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -2.4800 1.9100 0.0000 C 0 0 0 0 0 0 -2.4800 0.9600 0.0000 C 0 0 0 0 0 0 -1.6500 0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.4800 0.0000 O 0 0 0 0 0 0 -0.8300 0.9500 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.9500 0.0000 N 0 0 0 0 0 0 0.8300 1.9100 0.0000 C 0 0 0 0 0 0 0.0000 2.3900 0.0000 C 0 0 0 0 0 0 0.0000 3.3400 0.0000 O 0 0 0 0 0 0 1.6500 2.3900 0.0000 O 0 0 0 0 0 0 1.6500 0.4800 0.0000 C 0 0 0 0 0 0 2.4800 0.9500 0.0000 C 0 0 0 0 0 0 3.3100 0.4800 0.0000 C 0 0 0 0 0 0 4.1300 0.9500 0.0000 N 0 0 0 0 0 0 4.1300 1.9100 0.0000 C 0 0 0 0 0 0 3.3100 2.3900 0.0000 C 0 0 0 0 0 0 2.4800 1.9100 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8300 -1.9100 0.0000 C 0 0 0 0 0 0 0.0000 -2.3900 0.0000 C 0 0 0 0 0 0 0.8300 -1.9100 0.0000 C 0 0 0 0 0 0 0.8300 -0.9500 0.0000 C 0 0 0 0 0 0 0.0000 -3.3400 0.0000 F 0 0 0 0 0 0 -3.3100 0.4800 0.0000 O 0 0 0 0 0 0 -4.1300 0.9600 0.0000 C 0 0 0 0 0 0 -4.1300 1.9100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 28 1 0 2 3 1 0 2 26 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 9 2 0 6 7 1 0 6 19 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 11 2 0 9 10 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 26 27 1 0 27 28 2 0 M END > (3472) R830895 > (3472) C21H15FN2O4 > (3472) 378.359588623047 > (3472) > (3472) 44 > (3472) H > (3472) 5 > (3472) MyriaScreenII > (3472) http://myriascreen.com/ > (3472) c1c(C(=O)C=2C(N(C(C2O)=O)Cc2cnccc2)c2ccc(cc2)F)occ1 > (3472) 5-(4-fluorophenyl)-4-(2-furylcarbonyl)-3-hydroxy-1-(3-pyridylmethyl)-3-pyrroli n-2-one > (3472) 6 > (3472) 4 > (3472) 5 > (3472) -4.27500486373901 > (3472) 2.15436482429504 > (3472) 4 > (3472) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.4700 0.0000 0.0000 C 0 0 0 0 0 0 -2.4700 -0.9500 0.0000 C 0 0 0 0 0 0 -1.6500 -1.4300 0.0000 N 0 0 0 0 0 0 -0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8200 0.0000 0.0000 S 0 0 0 0 0 0 1.6500 0.4800 0.0000 C 0 0 0 0 0 0 1.6500 1.4300 0.0000 N 0 0 0 0 0 0 0.0000 1.4300 0.0000 C 0 0 0 0 0 0 -0.8200 1.9000 0.0000 O 0 0 0 0 0 0 2.4700 1.9000 0.0000 C 0 0 0 0 0 0 3.2900 1.4300 0.0000 C 0 0 0 0 0 0 4.1200 1.9000 0.0000 C 0 0 0 0 0 0 4.9400 1.4300 0.0000 O 0 0 0 0 0 0 4.1200 2.8500 0.0000 O 0 0 0 0 0 0 2.4700 0.0000 0.0000 S 0 0 0 0 0 0 0.0000 -1.4300 0.0000 O 0 0 0 0 0 0 -1.6500 -2.3800 0.0000 C 0 0 0 0 0 0 -0.8200 -2.8500 0.0000 C 0 0 0 0 0 0 0.0000 -2.3800 0.0000 C 0 0 0 0 0 0 -3.2900 -1.4300 0.0000 C 0 0 0 0 0 0 -4.1100 -0.9500 0.0000 C 0 0 0 0 0 0 -4.1100 0.0000 0.0000 C 0 0 0 0 0 0 -3.2900 0.4800 0.0000 C 0 0 0 0 0 0 -4.9400 0.4700 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 19 20 1 0 20 21 2 0 22 23 2 0 23 24 1 0 24 25 2 0 24 26 1 0 M END > (3473) R831476 > (3473) C17H13BrN2O4S2 > (3473) 453.337310791016 > (3473) > (3473) 44 > (3473) A > (3473) 6 > (3473) MyriaScreenII > (3473) http://myriascreen.com/ > (3473) c1/2c(N(C(C2=C2\SC(N(C2=O)CCC(O)=O)=S)=O)CC=C)ccc(c1)Br > (3473) 3-[5-(5-bromo-2-oxo-1-prop-2-enylbenzo[d]azolin-3-ylidene)-4-oxo-2-thioxo-1,3- thiazolidin-3-yl]propanoic acid > (3473) 6 > (3473) 4 > (3473) 6 > (3473) -4.4792914390564 > (3473) 2.75639653205872 > (3473) 4 > (3473) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -2.8500 1.1700 0.0000 C 0 0 0 0 0 0 -2.8500 0.2300 0.0000 C 0 0 0 0 0 0 -2.0300 -0.2300 0.0000 N 0 0 0 0 0 0 -1.2200 0.2300 0.0000 C 0 0 0 0 0 0 -1.2200 1.1700 0.0000 C 0 0 0 0 0 0 -0.4100 1.6400 0.0000 C 0 0 0 0 0 0 0.4100 1.1700 0.0000 S 0 0 0 0 0 0 1.2200 1.6400 0.0000 C 0 0 0 0 0 0 1.2200 2.5800 0.0000 N 0 0 0 0 0 0 -0.4100 2.5800 0.0000 C 0 0 0 0 0 0 -1.2200 3.0500 0.0000 O 0 0 0 0 0 0 2.0300 3.0500 0.0000 C 0 0 0 0 0 0 2.8500 2.5800 0.0000 C 0 0 0 0 0 0 3.6600 3.0500 0.0000 O 0 0 0 0 0 0 4.4700 2.5800 0.0000 C 0 0 0 0 0 0 4.4700 1.6400 0.0000 C 0 0 0 0 0 0 2.8500 1.6400 0.0000 C 0 0 0 0 0 0 2.0300 1.1700 0.0000 S 0 0 0 0 0 0 -0.4100 -0.2300 0.0000 O 0 0 0 0 0 0 -2.0300 -1.1700 0.0000 C 0 0 0 0 0 0 -1.2200 -1.6400 0.0000 C 0 0 0 0 0 0 -0.4100 -1.1700 0.0000 C 0 0 0 0 0 0 0.4100 -1.6400 0.0000 C 0 0 0 0 0 0 0.4100 -2.5800 0.0000 C 0 0 0 0 0 0 -0.4100 -3.0500 0.0000 C 0 0 0 0 0 0 -1.2200 -2.5800 0.0000 C 0 0 0 0 0 0 -3.6600 -0.2300 0.0000 C 0 0 0 0 0 0 -4.4700 0.2300 0.0000 C 0 0 0 0 0 0 -4.4700 1.1700 0.0000 C 0 0 0 0 0 0 -3.6600 1.6400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 30 1 0 2 3 1 0 2 27 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (3474) R833401 > (3474) C23H20N2O3S2 > (3474) 436.555480957031 > (3474) > (3474) 44 > (3474) B > (3474) 6 > (3474) MyriaScreenII > (3474) http://myriascreen.com/ > (3474) c1/2c(N(C(C2=C2\SC(N(C2=O)CC2OCCC2)=S)=O)Cc2ccccc2)cccc1 > (3474) 3-(oxolan-2-ylmethyl)-5-[2-oxo-1-benzylbenzo[d]azolin-3-ylidene]-2-thioxo-1,3- thiazolidin-4-one > (3474) 5 > (3474) 4 > (3474) 3 > (3474) -5.30913209915161 > (3474) 4.14367485046387 > (3474) 3 > (3474) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -2.4300 -0.2300 0.0000 C 0 0 0 0 0 0 -2.4300 -1.1700 0.0000 C 0 0 0 0 0 0 -1.6200 -1.6300 0.0000 N 0 0 0 0 0 0 -0.8100 -1.1700 0.0000 C 0 0 0 0 0 0 -0.8100 -0.2300 0.0000 C 0 0 0 0 0 0 0.0000 0.2300 0.0000 C 0 0 0 0 0 0 0.8100 -0.2300 0.0000 S 0 0 0 0 0 0 1.6200 0.2300 0.0000 C 0 0 0 0 0 0 1.6200 1.1700 0.0000 N 0 0 0 0 0 0 0.0000 1.1700 0.0000 C 0 0 0 0 0 0 -0.8100 1.6300 0.0000 O 0 0 0 0 0 0 2.4300 1.6300 0.0000 C 0 0 0 0 0 0 3.2300 1.1700 0.0000 C 0 0 0 0 0 0 4.0400 1.6300 0.0000 S 0 0 0 0 0 0 4.0400 2.5700 0.0000 C 0 0 0 0 0 0 3.2300 3.0300 0.0000 C 0 0 0 0 0 0 4.8500 1.1700 0.0000 O 0 0 0 0 0 0 4.0400 0.7000 0.0000 O 0 0 0 0 0 0 2.4300 -0.2300 0.0000 S 0 0 0 0 0 0 0.0000 -1.6300 0.0000 O 0 0 0 0 0 0 -1.6200 -2.5700 0.0000 C 0 0 0 0 0 0 -0.8100 -3.0300 0.0000 C 0 0 0 0 0 0 0.0000 -2.5700 0.0000 C 0 0 0 0 0 0 -3.2300 -1.6300 0.0000 C 0 0 0 0 0 0 -4.0400 -1.1700 0.0000 C 0 0 0 0 0 0 -4.0400 -0.2300 0.0000 C 0 0 0 0 0 0 -3.2300 0.2300 0.0000 C 0 0 0 0 0 0 -4.8500 0.2300 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 20 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 19 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 14 17 2 0 14 18 2 0 15 16 1 0 21 22 1 0 22 23 2 0 24 25 2 0 25 26 1 0 26 27 2 0 26 28 1 0 M END > (3475) R833835 > (3475) C18H15BrN2O4S3 > (3475) 499.43017578125 > (3475) > (3475) 44 > (3475) C > (3475) 6 > (3475) MyriaScreenII > (3475) http://myriascreen.com/ > (3475) c1/2c(N(C(C2=C2\SC(N(C2=O)C2CS(CC2)(=O)=O)=S)=O)CC=C)ccc(c1)Br > (3475) 3-[5-(5-bromo-2-oxo-1-prop-2-enylbenzo[d]azolin-3-ylidene)-4-oxo-2-thioxo-1,3- thiazolidin-3-yl]thiolane-1,1-dione > (3475) 6 > (3475) 4 > (3475) 3 > (3475) -4.52261781692505 > (3475) 1.72405171394348 > (3475) 4 > (3475) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.6200 0.4700 0.0000 C 0 0 0 0 0 0 -1.6200 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8100 -0.9300 0.0000 N 0 0 0 0 0 0 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 N 0 0 0 0 0 0 0.8100 -0.9300 0.0000 N 0 0 0 0 0 0 1.6200 -0.4700 0.0000 C 0 0 0 0 0 0 2.4300 -0.9300 0.0000 C 0 0 0 0 0 0 3.2400 -0.4700 0.0000 O 0 0 0 0 0 0 4.0500 -0.9300 0.0000 C 0 0 0 0 0 0 4.0500 -1.8700 0.0000 C 0 0 0 0 0 0 2.4300 -1.8700 0.0000 C 0 0 0 0 0 0 -2.4300 -0.9300 0.0000 N 0 0 0 0 0 0 -3.2400 -0.4700 0.0000 C 0 0 0 0 0 0 -3.2400 0.4700 0.0000 N 0 0 0 0 0 0 -2.4300 0.9300 0.0000 C 0 0 0 0 0 0 -2.4300 1.8700 0.0000 O 0 0 0 0 0 0 -4.0500 -0.9300 0.0000 O 0 0 0 0 0 0 -2.4300 -1.8700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 1 0 13 19 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 M END > (3476) R837121 > (3476) C11H11N5O3 > (3476) 261.240234375 > (3476) > (3476) 44 > (3476) D > (3476) 6 > (3476) MyriaScreenII > (3476) http://myriascreen.com/ > (3476) c12c(nc([nH]2)NCc2occc2)n(c([nH]c1=O)=O)C > (3476) 8-[(2-furylmethyl)amino]-3-methyl-1,3,7-trihydropurine-2,6-dione > (3476) 8 > (3476) 4 > (3476) 2 > (3476) -2.76186800003052 > (3476) -0.392480373382568 > (3476) 3 > (3476) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.6900 1.1000 0.0000 C 0 0 0 0 0 0 -1.6900 0.1300 0.0000 C 0 0 0 0 0 0 -0.8400 -0.3600 0.0000 N 0 0 0 0 0 0 0.0000 0.1300 0.0000 C 0 0 0 0 0 0 0.0000 1.1000 0.0000 N 0 0 0 0 0 0 0.4900 1.9500 0.0000 C 0 0 0 0 0 0 1.4600 1.9500 0.0000 C 0 0 0 0 0 0 1.9500 2.7900 0.0000 O 0 0 0 0 0 0 2.9200 2.7900 0.0000 C 0 0 0 0 0 0 0.8400 -0.3600 0.0000 N 0 0 0 0 0 0 1.6900 0.1300 0.0000 C 0 0 0 0 0 0 2.5300 -0.3600 0.0000 C 0 0 0 0 0 0 2.5300 -1.3300 0.0000 C 0 0 0 0 0 0 1.6900 -1.8200 0.0000 C 0 0 0 0 0 0 0.8400 -1.3300 0.0000 C 0 0 0 0 0 0 3.3800 -1.8200 0.0000 C 0 0 0 0 0 0 4.2200 -1.3300 0.0000 O 0 0 0 0 0 0 3.3800 -2.7900 0.0000 N 0 0 0 0 0 0 -2.5300 -0.3600 0.0000 N 0 0 0 0 0 0 -3.3800 0.1300 0.0000 C 0 0 0 0 0 0 -3.3800 1.1000 0.0000 N 0 0 0 0 0 0 -2.5300 1.5900 0.0000 C 0 0 0 0 0 0 -2.5300 2.5700 0.0000 O 0 0 0 0 0 0 -4.2200 1.5900 0.0000 C 0 0 0 0 0 0 -4.2200 -0.3600 0.0000 O 0 0 0 0 0 0 -2.5300 -1.3300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 2 0 16 18 1 0 19 20 1 0 19 26 1 0 20 21 1 0 20 25 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (3477) R837377 > (3477) C16H24N6O4 > (3477) 364.404602050781 > (3477) > (3477) 44 > (3477) E > (3477) 6 > (3477) MyriaScreenII > (3477) http://myriascreen.com/ > (3477) c12c(nc(n2CCOC)N2CCC(CC2)C(=O)N)n(c(n(c1=O)C)=O)C > (3477) 1-[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-1,3,7-trihydropurin-8-yl]piperidi ne-4-carboxamide > (3477) 10 > (3477) 4 > (3477) 4 > (3477) -3.18185377120972 > (3477) -1.14607810974121 > (3477) 4 > (3477) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.6900 1.1000 0.0000 C 0 0 0 0 0 0 -1.6900 0.1300 0.0000 C 0 0 0 0 0 0 -0.8400 -0.3600 0.0000 N 0 0 0 0 0 0 0.0000 0.1300 0.0000 C 0 0 0 0 0 0 0.0000 1.1000 0.0000 N 0 0 0 0 0 0 0.4900 1.9500 0.0000 C 0 0 0 0 0 0 1.4600 1.9500 0.0000 C 0 0 0 0 0 0 1.9500 2.7900 0.0000 O 0 0 0 0 0 0 2.9200 2.7900 0.0000 C 0 0 0 0 0 0 0.8400 -0.3600 0.0000 N 0 0 0 0 0 0 1.6900 0.1300 0.0000 C 0 0 0 0 0 0 2.5300 -0.3600 0.0000 C 0 0 0 0 0 0 2.5300 -1.3300 0.0000 C 0 0 0 0 0 0 1.6900 -1.8200 0.0000 C 0 0 0 0 0 0 0.8400 -1.3300 0.0000 C 0 0 0 0 0 0 3.3700 -1.8200 0.0000 C 0 0 0 0 0 0 4.2200 -1.3300 0.0000 N 0 0 0 0 0 0 3.3700 -2.7900 0.0000 O 0 0 0 0 0 0 -2.5300 -0.3600 0.0000 N 0 0 0 0 0 0 -3.3700 0.1300 0.0000 C 0 0 0 0 0 0 -3.3700 1.1000 0.0000 N 0 0 0 0 0 0 -2.5300 1.5900 0.0000 C 0 0 0 0 0 0 -2.5300 2.5600 0.0000 O 0 0 0 0 0 0 -4.2200 -0.3600 0.0000 O 0 0 0 0 0 0 -2.5300 -1.3300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 16 18 2 0 19 20 1 0 19 25 1 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 2 0 M END > (3478) R837490 > (3478) C15H22N6O4 > (3478) 350.377716064453 > (3478) > (3478) 44 > (3478) F > (3478) 6 > (3478) MyriaScreenII > (3478) http://myriascreen.com/ > (3478) c12c(nc(n2CCOC)N2CCC(CC2)C(N)=O)n(c([nH]c1=O)=O)C > (3478) 1-[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-1,3,7-trihydropurin-8-yl]piperidine-4 -carboxamide > (3478) 10 > (3478) 4 > (3478) 4 > (3478) -2.83922505378723 > (3478) -1.7418509721756 > (3478) 4 > (3478) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.1100 0.3700 0.0000 C 0 0 0 0 0 0 -2.1100 -0.6000 0.0000 C 0 0 0 0 0 0 -1.2600 -1.0900 0.0000 N 0 0 0 0 0 0 -0.4200 -0.6000 0.0000 C 0 0 0 0 0 0 -0.4200 0.3700 0.0000 N 0 0 0 0 0 0 0.0700 1.2200 0.0000 C 0 0 0 0 0 0 1.0400 1.2200 0.0000 C 0 0 0 0 0 0 1.5300 0.3700 0.0000 C 0 0 0 0 0 0 1.5300 2.0600 0.0000 C 0 0 0 0 0 0 0.4200 -1.0900 0.0000 S 0 0 0 0 0 0 0.4200 -2.0600 0.0000 C 0 0 0 0 0 0 1.2600 -2.5500 0.0000 C 0 0 0 0 0 0 1.2600 -3.5200 0.0000 N 0 0 0 0 0 0 2.1100 -4.0100 0.0000 C 0 0 0 0 0 0 2.1100 -4.9800 0.0000 C 0 0 0 0 0 0 1.2600 -5.4700 0.0000 O 0 0 0 0 0 0 0.4200 -4.9800 0.0000 C 0 0 0 0 0 0 0.4200 -4.0100 0.0000 C 0 0 0 0 0 0 -2.9500 -1.0900 0.0000 N 0 0 0 0 0 0 -3.7900 -0.6000 0.0000 C 0 0 0 0 0 0 -3.7900 0.3700 0.0000 N 0 0 0 0 0 0 -2.9500 0.8600 0.0000 C 0 0 0 0 0 0 -2.9500 1.8300 0.0000 O 0 0 0 0 0 0 -4.6400 -1.0900 0.0000 O 0 0 0 0 0 0 -2.9500 -2.0600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 25 1 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 2 0 M END > (3479) R837539 > (3479) C16H23N5O3S > (3479) 365.456512451172 > (3479) > (3479) 44 > (3479) G > (3479) 6 > (3479) MyriaScreenII > (3479) http://myriascreen.com/ > (3479) c12c(nc(n2CC(C)=C)SCCN2CCOCC2)n(c([nH]c1=O)=O)C > (3479) 3-methyl-7-(2-methylprop-2-enyl)-8-(2-morpholin-4-ylethylthio)-1,3,7-trihydrop urine-2,6-dione > (3479) 8 > (3479) 4 > (3479) 5 > (3479) -3.9139199256897 > (3479) 0.941485226154327 > (3479) 3 > (3479) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.6800 -0.0500 0.0000 C 0 0 0 0 0 0 -1.6800 -1.0200 0.0000 C 0 0 0 0 0 0 -0.8400 -1.5000 0.0000 N 0 0 0 0 0 0 0.0000 -1.0200 0.0000 C 0 0 0 0 0 0 0.0000 -0.0500 0.0000 N 0 0 0 0 0 0 0.4800 0.7900 0.0000 C 0 0 0 0 0 0 1.4500 0.7900 0.0000 C 0 0 0 0 0 0 1.9400 1.6300 0.0000 C 0 0 0 0 0 0 2.9100 1.6300 0.0000 C 0 0 0 0 0 0 1.4500 2.4700 0.0000 C 0 0 0 0 0 0 0.8400 -1.5000 0.0000 S 0 0 0 0 0 0 1.6800 -1.0200 0.0000 C 0 0 0 0 0 0 2.5200 -1.5000 0.0000 C 0 0 0 0 0 0 3.3600 -1.0200 0.0000 C 0 0 0 0 0 0 4.2000 -1.5000 0.0000 O 0 0 0 0 0 0 -2.5200 -1.5000 0.0000 N 0 0 0 0 0 0 -3.3600 -1.0200 0.0000 C 0 0 0 0 0 0 -3.3600 -0.0500 0.0000 N 0 0 0 0 0 0 -2.5200 0.4400 0.0000 C 0 0 0 0 0 0 -2.5200 1.4100 0.0000 O 0 0 0 0 0 0 -4.2000 -1.5000 0.0000 O 0 0 0 0 0 0 -2.5200 -2.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 22 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 M END > (3480) R837687 > (3480) C14H22N4O3S > (3480) 326.419830322266 > (3480) > (3480) 44 > (3480) H > (3480) 6 > (3480) MyriaScreenII > (3480) http://myriascreen.com/ > (3480) c12c(nc(n2CCC(C)C)SCCCO)n(c([nH]c1=O)=O)C > (3480) 8-(3-hydroxypropylthio)-3-methyl-7-(3-methylbutyl)-1,3,7-trihydropurine-2,6-di one > (3480) 7 > (3480) 4 > (3480) 8 > (3480) -3.86537265777588 > (3480) 1.6965479850769 > (3480) 3 > (3480) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 2.1200 -1.8800 0.0000 C 0 0 0 0 0 0 2.1200 -0.8800 0.0000 C 0 0 0 0 0 0 2.9300 -0.3000 0.0000 C 0 0 0 0 0 0 2.6200 0.6500 0.0000 C 0 0 0 0 0 0 1.6200 0.6500 0.0000 N 0 0 0 0 0 0 1.1200 1.5200 0.0000 C 0 0 0 0 0 0 1.6200 2.3800 0.0000 C 0 0 0 0 0 0 1.3100 -0.3000 0.0000 N 0 0 0 0 0 0 3.7900 -0.8000 0.0000 Cl 0 0 0 0 0 0 2.9900 -2.3800 0.0000 O 0 0 0 0 0 0 1.2500 -2.3800 0.0000 N 0 0 0 0 0 0 0.3900 -1.8800 0.0000 C 0 0 0 0 0 0 -0.4800 -2.3800 0.0000 C 0 0 0 0 0 0 -1.3400 -1.8800 0.0000 C 0 0 0 0 0 0 -1.3400 -0.8800 0.0000 C 0 0 0 0 0 0 -2.2100 -0.3800 0.0000 C 0 0 0 0 0 0 -2.3200 0.6100 0.0000 C 0 0 0 0 0 0 -3.2900 0.8200 0.0000 C 0 0 0 0 0 0 -3.7900 -0.0500 0.0000 N 0 0 0 0 0 0 -3.1300 -0.7900 0.0000 O 0 0 0 0 0 0 -0.4800 -0.3800 0.0000 C 0 0 0 0 0 0 0.3900 -0.8800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 2 8 2 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 11 12 1 0 12 13 1 0 12 22 2 0 13 14 2 0 14 15 1 0 15 16 1 0 15 21 2 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 1 0 M END > (3481) ST083410 > (3481) C15H13ClN4O2 > (3481) 316.746673583984 > (3481) > (3481) 44 > (3481) A > (3481) 7 > (3481) MyriaScreenII > (3481) http://myriascreen.com/ > (3481) C(=O)(c1nn(cc1Cl)CC)Nc1ccc(cc1)c1ccno1 > (3481) (4-chloro-1-ethylpyrazol-3-yl)-N-(4-isoxazol-5-ylphenyl)carboxamide > (3481) 6 > (3481) 4 > (3481) 2 > (3481) -4.09133052825928 > (3481) 2.80881571769714 > (3481) 2 > (3481) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.2500 0.2200 0.0000 C 0 0 0 0 0 0 1.2500 1.2200 0.0000 C 0 0 0 0 0 0 2.0600 1.8000 0.0000 C 0 0 0 0 0 0 1.7500 2.7600 0.0000 C 0 0 0 0 0 0 0.7500 2.7600 0.0000 N 0 0 0 0 0 0 0.2500 3.6200 0.0000 C 0 0 0 0 0 0 0.7500 4.4900 0.0000 C 0 0 0 0 0 0 0.4500 1.8000 0.0000 N 0 0 0 0 0 0 2.9300 1.3100 0.0000 Cl 0 0 0 0 0 0 2.1200 -0.2800 0.0000 O 0 0 0 0 0 0 0.3900 -0.2800 0.0000 N 0 0 0 0 0 0 0.3900 -1.2800 0.0000 C 0 0 0 0 0 0 1.2500 -1.7800 0.0000 C 0 0 0 0 0 0 1.2500 -2.7800 0.0000 C 0 0 0 0 0 0 0.3900 -3.2800 0.0000 C 0 0 0 0 0 0 -0.4800 -2.7800 0.0000 C 0 0 0 0 0 0 -1.3400 -3.2800 0.0000 C 0 0 0 0 0 0 -2.2600 -2.8800 0.0000 C 0 0 0 0 0 0 -2.9300 -3.6200 0.0000 C 0 0 0 0 0 0 -2.4300 -4.4900 0.0000 N 0 0 0 0 0 0 -1.4500 -4.2800 0.0000 O 0 0 0 0 0 0 -0.4800 -1.7800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 2 8 2 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 11 12 1 0 12 13 2 0 12 22 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 22 2 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (3482) ST083411 > (3482) C15H13ClN4O2 > (3482) 316.746673583984 > (3482) > (3482) 44 > (3482) B > (3482) 7 > (3482) MyriaScreenII > (3482) http://myriascreen.com/ > (3482) C(=O)(c1nn(cc1Cl)CC)Nc1cc(ccc1)c1ccno1 > (3482) (4-chloro-1-ethylpyrazol-3-yl)-N-(3-isoxazol-5-ylphenyl)carboxamide > (3482) 6 > (3482) 4 > (3482) 3 > (3482) -4.11228466033936 > (3482) 2.88069128990173 > (3482) 2 > (3482) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.3000 -0.0500 0.0000 C 0 0 0 0 0 0 2.1600 0.4500 0.0000 O 0 0 0 0 0 0 0.4300 0.4500 0.0000 N 0 0 0 0 0 0 0.4300 1.4500 0.0000 C 0 0 0 0 0 0 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 -0.4300 1.9500 0.0000 C 0 0 0 0 0 0 -0.4300 2.9500 0.0000 C 0 0 0 0 0 0 -1.2900 3.4500 0.0000 C 0 0 0 0 0 0 -2.1600 2.9500 0.0000 C 0 0 0 0 0 0 -2.1600 1.9500 0.0000 C 0 0 0 0 0 0 -1.2900 1.4500 0.0000 C 0 0 0 0 0 0 1.3000 -1.0500 0.0000 C 0 0 0 0 0 0 0.4900 -1.6400 0.0000 N 0 0 0 0 0 0 0.8000 -2.5900 0.0000 C 0 0 0 0 0 0 1.8000 -2.5900 0.0000 C 0 0 0 0 0 0 2.1100 -1.6400 0.0000 C 0 0 0 0 0 0 0.2900 -3.4500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 12 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 14 17 2 0 15 16 1 0 M END > (3483) ST083413 > (3483) C13H16N2O2 > (3483) 232.282318115234 > (3483) > (3483) 44 > (3483) C > (3483) 7 > (3483) MyriaScreenII > (3483) http://myriascreen.com/ > (3483) C(C1CCC(=O)N1)(=O)NC(C)c1ccccc1 > (3483) (5-oxopyrrolidin-2-yl)-N-(phenylethyl)carboxamide > (3483) 4 > (3483) 4 > (3483) 2 > (3483) -3.54688668251038 > (3483) 2.17810726165771 > (3483) 2 > (3483) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 -3.1500 0.8400 0.0000 N 0 0 0 0 0 0 -3.0500 -0.1600 0.0000 C 0 0 0 0 0 0 -3.8500 -0.7400 0.0000 C 0 0 0 0 0 0 -3.7500 -1.7400 0.0000 C 0 0 0 0 0 0 -2.8300 -2.1400 0.0000 C 0 0 0 0 0 0 -2.0200 -1.5600 0.0000 C 0 0 0 0 0 0 -2.1300 -0.5600 0.0000 C 0 0 0 0 0 0 -2.7200 -3.1400 0.0000 S 0 0 0 0 0 0 -2.6200 -4.0900 0.0000 N 0 0 0 0 0 0 -3.7500 -3.2500 0.0000 O 0 0 0 0 0 0 -1.7200 -3.0000 0.0000 O 0 0 0 0 0 0 -2.4100 1.5000 0.0000 C 0 0 0 0 0 0 -2.8100 2.4200 0.0000 C 0 0 0 0 0 0 -3.8200 2.3100 0.0000 C 0 0 0 0 0 0 -4.0100 1.3400 0.0000 N 0 0 0 0 0 0 -4.4800 3.0500 0.0000 C 0 0 0 0 0 0 -2.3100 3.2900 0.0000 C 0 0 0 0 0 0 -1.3200 3.2900 0.0000 C 0 0 0 0 0 0 -0.7300 2.4800 0.0000 O 0 0 0 0 0 0 0.2200 2.7900 0.0000 C 0 0 0 0 0 0 0.2200 3.7900 0.0000 C 0 0 0 0 0 0 -0.7300 4.0900 0.0000 C 0 0 0 0 0 0 1.0300 2.2000 0.0000 C 0 0 0 0 0 0 1.9500 2.6200 0.0000 C 0 0 0 0 0 0 2.7600 2.0400 0.0000 C 0 0 0 0 0 0 2.6600 1.0500 0.0000 C 0 0 0 0 0 0 1.7500 0.6300 0.0000 C 0 0 0 0 0 0 0.9400 1.2100 0.0000 C 0 0 0 0 0 0 3.4800 0.4600 0.0000 Cl 0 0 0 0 0 0 3.6600 2.4600 0.0000 C 0 0 0 0 0 0 4.4800 1.8700 0.0000 O 0 0 0 0 0 0 3.7700 3.4400 0.0000 O 0 0 0 0 0 0 -1.4300 1.3100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 15 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 10 2 0 8 11 2 0 12 13 1 0 12 33 2 0 13 14 1 0 13 17 2 0 14 15 2 0 14 16 1 0 17 18 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 25 30 1 0 26 27 1 0 26 29 1 0 27 28 2 0 30 31 1 0 30 32 2 0 M END > (3484) ST083564 > (3484) C22H16ClN3O6S > (3484) 485.904357910156 > (3484) > (3484) 44 > (3484) D > (3484) 7 > (3484) MyriaScreenII > (3484) http://myriascreen.com/ > (3484) N1(c2ccc(S(N)(=O)=O)cc2)C(/C(=C/c2oc(c3cc(c(Cl)cc3)C(O)=O)cc2)C(=N1)C)=O > (3484) 2-chloro-5-(5-{[3-methyl-5-oxo-1-(4-sulfamoylphenyl)(1,2-diazolin-4-ylidene)]m ethyl}(2-furyl))benzoic acid > (3484) 9 > (3484) 4 > (3484) 4 > (3484) -4.96018934249878 > (3484) 3.98913097381592 > (3484) 6 > (3484) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 2.5400 0.8500 0.0000 C 0 0 0 0 0 0 1.5600 1.0300 0.0000 C 0 0 0 0 0 0 1.5600 0.0300 0.0000 C 0 0 0 0 0 0 0.6900 -0.4700 0.0000 C 0 0 0 0 0 0 -0.1800 0.0300 0.0000 N 0 0 0 0 0 0 -0.1800 1.0300 0.0000 C 0 0 0 0 0 0 0.6900 1.5300 0.0000 C 0 0 0 0 0 0 -1.0500 -0.4700 0.0000 C 0 0 0 0 0 0 -1.9100 0.0300 0.0000 C 0 0 0 0 0 0 -2.7800 -0.4700 0.0000 N 0 0 0 0 0 0 -3.6500 0.0300 0.0000 C 0 0 0 0 0 0 -4.5100 -0.4700 0.0000 C 0 0 0 0 0 0 -4.5100 -1.4700 0.0000 C 0 0 0 0 0 0 -3.6500 -1.9700 0.0000 C 0 0 0 0 0 0 -2.7800 -1.4700 0.0000 C 0 0 0 0 0 0 -3.6500 1.0300 0.0000 C 0 0 0 0 0 0 -4.5100 1.5300 0.0000 C 0 0 0 0 0 0 -1.0500 -1.4700 0.0000 O 0 0 0 0 0 0 1.9000 1.9700 0.0000 O 0 0 0 0 0 0 2.8800 -0.0800 0.0000 C 0 0 0 0 0 0 3.8700 -0.2500 0.0000 C 0 0 0 0 0 0 4.5100 0.5100 0.0000 C 0 0 0 0 0 0 4.1700 1.4500 0.0000 C 0 0 0 0 0 0 3.1800 1.6300 0.0000 C 0 0 0 0 0 0 2.2400 -0.8500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 2 0 1 24 1 0 2 3 1 0 2 7 1 0 2 19 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 20 21 1 0 20 25 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (3485) ST083567 > (3485) C21H32N2O2 > (3485) 344.497344970703 > (3485) > (3485) 44 > (3485) E > (3485) 7 > (3485) MyriaScreenII > (3485) http://myriascreen.com/ > (3485) c1(C2(CCN(C(CN3C(CCCC3)CC)=O)CC2)O)c(cccc1)C > (3485) 2-(2-ethylpiperidyl)-1-[4-hydroxy-4-(2-methylphenyl)piperidyl]ethan-1-one > (3485) 4 > (3485) 4 > (3485) 5 > (3485) -4.98764991760254 > (3485) 4.39100933074951 > (3485) 2 > (3485) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.8700 -0.0600 0.0000 N 0 0 0 0 0 0 0.0100 -0.5600 0.0000 C 0 0 0 0 0 0 -0.8600 -0.0600 0.0000 C 0 0 0 0 0 0 -1.7200 -0.5600 0.0000 C 0 0 0 0 0 0 -1.7200 -1.5700 0.0000 C 0 0 0 0 0 0 -0.8600 -2.0700 0.0000 C 0 0 0 0 0 0 0.0100 -1.5700 0.0000 C 0 0 0 0 0 0 -2.5900 -0.0700 0.0000 C 0 0 0 0 0 0 -2.5900 0.9300 0.0000 O 0 0 0 0 0 0 -3.4600 -0.5700 0.0000 O 0 0 0 0 0 0 1.7900 -0.4600 0.0000 C 0 0 0 0 0 0 2.4600 0.3000 0.0000 C 0 0 0 0 0 0 1.9600 1.1500 0.0000 C 0 0 0 0 0 0 0.9800 0.9400 0.0000 N 0 0 0 0 0 0 2.3500 2.0700 0.0000 C 0 0 0 0 0 0 3.4600 0.2100 0.0000 Cl 0 0 0 0 0 0 2.0100 -1.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 8 10 2 0 11 12 2 0 11 17 1 0 12 13 1 0 12 16 1 0 13 14 2 0 13 15 1 0 M END > (3486) ST083572 > (3486) C12H11ClN2O2 > (3486) 250.684326171875 > (3486) > (3486) 44 > (3486) F > (3486) 7 > (3486) MyriaScreenII > (3486) http://myriascreen.com/ > (3486) n1(c2cc(ccc2)C(O)=O)c(c(Cl)c(n1)C)C > (3486) 3-(4-chloro-3,5-dimethylpyrazolyl)benzoic acid > (3486) 4 > (3486) 4 > (3486) 2 > (3486) -4.12407684326172 > (3486) 4.07957458496094 > (3486) 2 > (3486) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 0.8600 1.7500 0.0000 C 0 0 0 0 0 0 0.8600 0.7600 0.0000 C 0 0 0 0 0 0 1.7200 0.2600 0.0000 O 0 0 0 0 0 0 1.7200 -0.7400 0.0000 C 0 0 0 0 0 0 2.5800 -1.2400 0.0000 O 0 0 0 0 0 0 0.8600 -1.2400 0.0000 C 0 0 0 0 0 0 0.8700 -2.2300 0.0000 C 0 0 0 0 0 0 0.0000 -2.7300 0.0000 O 0 0 0 0 0 0 -0.8700 -2.2300 0.0000 C 0 0 0 0 0 0 -0.8600 -1.2300 0.0000 C 0 0 0 0 0 0 -0.0100 -0.7400 0.0000 C 0 0 0 0 0 0 -0.5200 0.1300 0.0000 C 0 0 0 0 0 0 -0.0200 1.0000 0.0000 C 0 0 0 0 0 0 -0.5200 1.8700 0.0000 C 0 0 0 0 0 0 -1.5300 1.8700 0.0000 C 0 0 0 0 0 0 -2.0300 0.9900 0.0000 C 0 0 0 0 0 0 -1.5200 0.1200 0.0000 C 0 0 0 0 0 0 -2.0400 2.7300 0.0000 C 0 0 0 0 0 0 -1.7200 -0.7300 0.0000 C 0 0 0 0 0 0 -2.2400 -0.4200 0.0000 N 0 0 0 0 0 0 -1.7300 -2.7200 0.0000 N 0 0 0 0 0 0 1.7300 -2.7300 0.0000 C 0 0 0 0 0 0 1.7200 2.2500 0.0000 O 0 0 0 0 0 0 1.7200 3.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 23 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 22 1 0 8 9 1 0 9 10 2 0 9 21 1 0 10 11 1 0 10 19 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 3 0 23 24 1 0 M END > (3487) ST083596 > (3487) C18H20N2O4 > (3487) 328.367889404297 > (3487) > (3487) 44 > (3487) G > (3487) 7 > (3487) MyriaScreenII > (3487) http://myriascreen.com/ > (3487) C(OC)COC(=O)C=1C(c2ccc(cc2)C)C(C#N)=C(N)OC1C > (3487) 2-methoxyethyl 6-amino-5-cyano-2-methyl-4-(4-methylphenyl)-4H-pyran-3-carboxyl ate > (3487) 6 > (3487) 4 > (3487) 5 > (3487) -4.08744335174561 > (3487) 2.29049611091614 > (3487) 4 > (3487) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -3.8300 2.0700 0.0000 C 0 0 0 0 0 0 -3.8300 1.0700 0.0000 C 0 0 0 0 0 0 -2.9600 0.5700 0.0000 C 0 0 0 0 0 0 -2.0900 1.0700 0.0000 C 0 0 0 0 0 0 -2.1000 2.0800 0.0000 C 0 0 0 0 0 0 -2.9600 2.5700 0.0000 C 0 0 0 0 0 0 -1.2200 0.5700 0.0000 C 0 0 0 0 0 0 -1.2200 -0.4300 0.0000 O 0 0 0 0 0 0 -0.3600 1.0800 0.0000 C 0 0 0 0 0 0 0.5100 0.5800 0.0000 C 0 0 0 0 0 0 1.3700 1.0800 0.0000 N 0 0 0 0 0 0 2.2400 0.5800 0.0000 C 0 0 0 0 0 0 2.2400 -0.4200 0.0000 C 0 0 0 0 0 0 3.1000 -0.9200 0.0000 C 0 0 0 0 0 0 3.9700 -0.4100 0.0000 C 0 0 0 0 0 0 3.9700 0.5900 0.0000 C 0 0 0 0 0 0 3.1000 1.0800 0.0000 C 0 0 0 0 0 0 4.8400 -0.9100 0.0000 C 0 0 0 0 0 0 4.9500 -1.9000 0.0000 N 0 0 0 0 0 0 5.9200 -2.1100 0.0000 C 0 0 0 0 0 0 6.4200 -1.2400 0.0000 N 0 0 0 0 0 0 5.7500 -0.5000 0.0000 N 0 0 0 0 0 0 4.2000 -2.5700 0.0000 C 0 0 0 0 0 0 -4.6900 2.5700 0.0000 O 0 0 0 0 0 0 -5.5600 2.0700 0.0000 C 0 0 0 0 0 0 -5.5600 1.0700 0.0000 C 0 0 0 0 0 0 -6.4200 0.5700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 18 22 2 0 19 20 1 0 19 23 1 0 20 21 2 0 21 22 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (3488) ST083625 > (3488) C21H24N4O2 > (3488) 364.447326660156 > (3488) > (3488) 44 > (3488) H > (3488) 7 > (3488) MyriaScreenII > (3488) http://myriascreen.com/ > (3488) c1(ccc(cc1)C(=O)CCNc1ccc(cc1)c1n(cnn1)C)OCCC > (3488) 3-{[4-(4-methyl(1,2,4-triazol-3-yl))phenyl]amino}-1-(4-propoxyphenyl)propan-1- one > (3488) 6 > (3488) 4 > (3488) 5 > (3488) -5.06344079971313 > (3488) 4.46102905273438 > (3488) 2 > (3488) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.3500 -0.3800 0.0000 C 0 0 0 0 0 0 0.6500 -0.3800 0.0000 N 0 0 0 0 0 0 0.9500 0.5700 0.0000 C 0 0 0 0 0 0 0.1500 1.1600 0.0000 C 0 0 0 0 0 0 -0.6600 0.5700 0.0000 C 0 0 0 0 0 0 0.1500 2.1600 0.0000 C 0 0 0 0 0 0 1.0100 2.6600 0.0000 O 0 0 0 0 0 0 -0.7200 2.6500 0.0000 N 0 0 0 0 0 0 -0.7200 3.6500 0.0000 C 0 0 0 0 0 0 0.1500 4.1500 0.0000 C 0 0 0 0 0 0 0.1500 5.1500 0.0000 C 0 0 0 0 0 0 -0.7200 5.6500 0.0000 C 0 0 0 0 0 0 -1.5900 5.1400 0.0000 N 0 0 0 0 0 0 -1.5900 4.1500 0.0000 C 0 0 0 0 0 0 1.2300 -1.1900 0.0000 C 0 0 0 0 0 0 0.8200 -2.1100 0.0000 C 0 0 0 0 0 0 1.4100 -2.9100 0.0000 O 0 0 0 0 0 0 1.0000 -3.8300 0.0000 C 0 0 0 0 0 0 0.0100 -3.9300 0.0000 C 0 0 0 0 0 0 -0.4000 -4.8400 0.0000 C 0 0 0 0 0 0 0.1900 -5.6500 0.0000 C 0 0 0 0 0 0 1.1900 -5.5400 0.0000 C 0 0 0 0 0 0 1.5900 -4.6300 0.0000 C 0 0 0 0 0 0 -0.9500 -1.1900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 24 2 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (3489) ST083642 > (3489) C18H19N3O3 > (3489) 325.367279052734 > (3489) > (3489) 44 > (3489) A > (3489) 8 > (3489) MyriaScreenII > (3489) http://myriascreen.com/ > (3489) C1(CC(C(=O)Nc2cccnc2)CN1CCOc1ccccc1)=O > (3489) [5-oxo-1-(2-phenoxyethyl)pyrrolidin-3-yl]-N-(3-pyridyl)carboxamide > (3489) 6 > (3489) 4 > (3489) 4 > (3489) -4.07523775100708 > (3489) 2.15942597389221 > (3489) 3 > (3489) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.5500 -0.0100 0.0000 C 0 0 0 0 0 0 -0.9800 0.8200 0.0000 N 0 0 0 0 0 0 -0.0400 0.5000 0.0000 C 0 0 0 0 0 0 -0.0400 -0.5000 0.0000 C 0 0 0 0 0 0 -0.9800 -0.8200 0.0000 N 0 0 0 0 0 0 -1.2800 -1.7500 0.0000 C 0 0 0 0 0 0 -0.6200 -2.4900 0.0000 O 0 0 0 0 0 0 -2.2700 -1.9500 0.0000 C 0 0 0 0 0 0 0.8200 -1.0200 0.0000 C 0 0 0 0 0 0 1.7100 -0.5300 0.0000 C 0 0 0 0 0 0 1.7100 0.5300 0.0000 C 0 0 0 0 0 0 0.8200 1.0200 0.0000 C 0 0 0 0 0 0 2.5400 1.0600 0.0000 Br 0 0 0 0 0 0 -1.2800 1.7500 0.0000 C 0 0 0 0 0 0 -2.2500 1.9500 0.0000 O 0 0 0 0 0 0 -0.6100 2.4900 0.0000 C 0 0 0 0 0 0 -2.5400 -0.0300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 2 0 2 3 1 0 2 14 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 9 2 0 5 6 1 0 6 7 2 0 6 8 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 14 15 2 0 14 16 1 0 M END > (3490) ST083797 > (3490) C11H9BrN2O3 > (3490) 297.108154296875 > (3490) > (3490) 44 > (3490) B > (3490) 8 > (3490) MyriaScreenII > (3490) http://myriascreen.com/ > (3490) c1(n(c2cc(Br)ccc2n1C(=O)C)C(=O)C)=O > (3490) 1,3-diacetyl-5-bromo-2-oxo-3-hydrobenzimidazole > (3490) 5 > (3490) 4 > (3490) 0 > (3490) -2.84364628791809 > (3490) -0.874375104904175 > (3490) 3 > (3490) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -3.8100 -0.0800 0.0000 N 0 0 0 0 0 0 -3.1300 -0.8100 0.0000 C 0 0 0 0 0 0 -2.2300 -0.3900 0.0000 C 0 0 0 0 0 0 -2.3300 0.5800 0.0000 C 0 0 0 0 0 0 -3.3200 0.7700 0.0000 C 0 0 0 0 0 0 -3.6400 1.7400 0.0000 C 0 0 0 0 0 0 -2.9800 2.4900 0.0000 C 0 0 0 0 0 0 -2.0100 2.3100 0.0000 C 0 0 0 0 0 0 -1.6900 1.3400 0.0000 C 0 0 0 0 0 0 -1.3600 -0.9400 0.0000 C 0 0 0 0 0 0 -0.4800 -0.4500 0.0000 C 0 0 0 0 0 0 0.3700 -0.9600 0.0000 N 0 0 0 0 0 0 1.2300 -0.4800 0.0000 C 0 0 0 0 0 0 2.0900 -1.0000 0.0000 C 0 0 0 0 0 0 2.9500 -0.5100 0.0000 C 0 0 0 0 0 0 2.9900 0.5100 0.0000 F 0 0 0 0 0 0 3.8100 -1.0000 0.0000 C 0 0 0 0 0 0 3.7800 -2.0100 0.0000 C 0 0 0 0 0 0 2.9100 -2.4900 0.0000 C 0 0 0 0 0 0 2.0600 -1.9700 0.0000 C 0 0 0 0 0 0 1.1700 -2.4600 0.0000 F 0 0 0 0 0 0 1.2300 0.5000 0.0000 O 0 0 0 0 0 0 -3.3800 -1.8300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 23 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 22 2 0 14 15 1 0 14 20 2 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 M END > (3491) ST083836 > (3491) C18H16F2N2O > (3491) 314.334716796875 > (3491) > (3491) 44 > (3491) C > (3491) 8 > (3491) MyriaScreenII > (3491) http://myriascreen.com/ > (3491) [nH]1c(c(CCNC(c2c(F)cccc2F)=O)c2c1cccc2)C > (3491) (2,6-difluorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide > (3491) 3 > (3491) 4 > (3491) 3 > (3491) -4.89498519897461 > (3491) 5.17642784118652 > (3491) 1 > (3491) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 4.4400 -1.1000 0.0000 N 0 0 0 0 0 0 3.6900 -1.7700 0.0000 C 0 0 0 0 0 0 2.7400 -1.4500 0.0000 C 0 0 0 0 0 0 2.5200 -0.4700 0.0000 C 0 0 0 0 0 0 3.2800 0.2000 0.0000 N 0 0 0 0 0 0 4.2500 -0.1300 0.0000 C 0 0 0 0 0 0 5.0100 0.5200 0.0000 O 0 0 0 0 0 0 1.5800 -0.1500 0.0000 C 0 0 0 0 0 0 1.3800 0.8300 0.0000 C 0 0 0 0 0 0 0.4300 1.1300 0.0000 C 0 0 0 0 0 0 -0.4000 0.5400 0.0000 O 0 0 0 0 0 0 -1.2000 1.1300 0.0000 C 0 0 0 0 0 0 -2.1500 0.8200 0.0000 C 0 0 0 0 0 0 -2.3500 -0.1700 0.0000 C 0 0 0 0 0 0 -3.2900 -0.4900 0.0000 C 0 0 0 0 0 0 -4.0700 0.1600 0.0000 C 0 0 0 0 0 0 -3.8600 1.1400 0.0000 C 0 0 0 0 0 0 -2.9100 1.4600 0.0000 C 0 0 0 0 0 0 -4.5900 1.7900 0.0000 O 0 0 0 0 0 0 -4.4100 2.7500 0.0000 C 0 0 0 0 0 0 -5.0100 -0.1400 0.0000 Cl 0 0 0 0 0 0 -1.6400 -0.8500 0.0000 O 0 0 0 0 0 0 -1.8500 -1.8000 0.0000 C 0 0 0 0 0 0 -0.8900 2.1000 0.0000 C 0 0 0 0 0 0 0.1200 2.1000 0.0000 C 0 0 0 0 0 0 2.0300 -2.1300 0.0000 Cl 0 0 0 0 0 0 3.8800 -2.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 27 2 0 3 4 2 0 3 26 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 2 0 9 10 1 0 10 11 1 0 10 25 2 0 11 12 1 0 12 13 1 0 12 24 2 0 13 14 1 0 13 18 2 0 14 15 2 0 14 22 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 19 1 0 19 20 1 0 22 23 1 0 24 25 1 0 M END > (3492) ST083850 > (3492) C18H14Cl2N2O5 > (3492) 409.225036621094 > (3492) > (3492) 44 > (3492) D > (3492) 8 > (3492) MyriaScreenII > (3492) http://myriascreen.com/ > (3492) [nH]1c(c(Cl)c([nH]c1=O)/C=C\c1oc(c2c(cc(c(c2)OC)Cl)OC)cc1)=O > (3492) 6-{(1E)-2-[5-(4-chloro-2,5-dimethoxyphenyl)(2-furyl)]vinyl}-5-chloro-1,3-dihyd ropyrimidine-2,4-dione > (3492) 7 > (3492) 4 > (3492) 5 > (3492) -4.83509826660156 > (3492) 4.42775344848633 > (3492) 5 > (3492) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.3000 0.0000 C 0 0 0 0 0 0 -2.0300 -0.3100 0.0000 C 0 0 0 0 0 0 -2.8400 0.2800 0.0000 N 0 0 0 0 0 0 -2.5800 1.2400 0.0000 O 0 0 0 0 0 0 -1.5800 1.2400 0.0000 N 0 0 0 0 0 0 -2.0100 -1.3000 0.0000 O 0 0 0 0 0 0 -2.8500 -1.8200 0.0000 C 0 0 0 0 0 0 -0.3000 0.0200 0.0000 N 0 0 0 0 0 0 0.4300 0.6900 0.0000 C 0 0 0 0 0 0 1.3700 0.4100 0.0000 C 0 0 0 0 0 0 1.6200 -0.5500 0.0000 C 0 0 0 0 0 0 0.6300 -0.7900 0.0000 F 0 0 0 0 0 0 1.8500 -1.5400 0.0000 F 0 0 0 0 0 0 2.5900 -0.3300 0.0000 F 0 0 0 0 0 0 2.1100 1.0900 0.0000 C 0 0 0 0 0 0 1.4200 1.8200 0.0000 F 0 0 0 0 0 0 2.8200 0.3800 0.0000 F 0 0 0 0 0 0 2.8500 1.7900 0.0000 F 0 0 0 0 0 0 0.1900 1.6700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 8 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 10 15 1 0 11 12 1 0 11 13 1 0 11 14 1 0 15 16 1 0 15 17 1 0 15 18 1 0 M END > (3493) ST083859 > (3493) C7H5F6N3O3 > (3493) 293.125549316406 > (3493) > (3493) 44 > (3493) E > (3493) 8 > (3493) MyriaScreenII > (3493) http://myriascreen.com/ > (3493) c1(c(non1)OC)NC(C(C(F)(F)F)C(F)(F)F)=O > (3493) 3,3,3-trifluoro-N-(4-methoxy(1,2,5-oxadiazol-3-yl))-2-(trifluoromethyl)propana mide > (3493) 6 > (3493) 4 > (3493) 2 > (3493) -2.71526885032654 > (3493) 0.217483431100845 > (3493) 3 > (3493) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.0100 0.0000 C 0 0 0 0 0 0 -0.0100 0.5000 0.0000 C 0 0 0 0 0 0 -0.8800 0.0100 0.0000 C 0 0 0 0 0 0 -0.8800 -1.0000 0.0000 C 0 0 0 0 0 0 -0.0100 -1.4900 0.0000 N 0 0 0 0 0 0 -1.7500 -1.5100 0.0000 O 0 0 0 0 0 0 -2.6100 -1.0200 0.0000 C 0 0 0 0 0 0 -0.0100 1.5100 0.0000 C 0 0 0 0 0 0 1.7400 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.4700 0.0000 O 0 0 0 0 0 0 2.6100 0.0100 0.0000 N 0 0 0 0 0 0 1.7200 -1.5000 0.0000 O 0 0 0 0 0 0 1.7200 -2.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 10 11 2 0 10 12 1 0 13 14 1 0 M END > (3494) ST083884 > (3494) C9H12N2O3 > (3494) 196.205963134766 > (3494) > (3494) 44 > (3494) F > (3494) 8 > (3494) MyriaScreenII > (3494) http://myriascreen.com/ > (3494) c1(c(c(C)cc(n1)OC)C(=O)N)OC > (3494) 2,6-dimethoxy-4-methylpyridine-3-carboxamide > (3494) 5 > (3494) 4 > (3494) 3 > (3494) -2.7758572101593 > (3494) 0.445799797773361 > (3494) 3 > (3494) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -5.1300 -0.9700 0.0000 N 0 0 0 0 0 0 -4.4300 -1.7100 0.0000 N 0 0 0 0 0 0 -3.5100 -1.2800 0.0000 N 0 0 0 0 0 0 -3.6500 -0.2800 0.0000 C 0 0 0 0 0 0 -4.6400 -0.0700 0.0000 N 0 0 0 0 0 0 -2.6200 -1.7600 0.0000 C 0 0 0 0 0 0 -1.7500 -1.2400 0.0000 C 0 0 0 0 0 0 -0.8600 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -1.1800 0.0000 C 0 0 0 0 0 0 0.0000 -0.1800 0.0000 C 0 0 0 0 0 0 0.8300 0.3200 0.0000 C 0 0 0 0 0 0 1.6700 -0.1900 0.0000 N 0 0 0 0 0 0 2.5300 0.2700 0.0000 C 0 0 0 0 0 0 3.4200 -0.2200 0.0000 C 0 0 0 0 0 0 4.2700 0.2700 0.0000 C 0 0 0 0 0 0 4.2800 1.2500 0.0000 C 0 0 0 0 0 0 5.1300 1.7600 0.0000 F 0 0 0 0 0 0 3.4300 1.7300 0.0000 C 0 0 0 0 0 0 2.5600 1.2400 0.0000 C 0 0 0 0 0 0 0.8300 1.3400 0.0000 O 0 0 0 0 0 0 -0.9000 0.3000 0.0000 C 0 0 0 0 0 0 -1.7500 -0.2300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 2 0 7 22 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 21 1 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 2 0 13 19 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 21 22 2 0 M END > (3495) ST083921 > (3495) C15H12FN5O > (3495) 297.291778564453 > (3495) > (3495) 44 > (3495) G > (3495) 8 > (3495) MyriaScreenII > (3495) http://myriascreen.com/ > (3495) n1nn(Cc2ccc(C(Nc3ccc(cc3)F)=O)cc2)cn1 > (3495) N-(4-fluorophenyl)[4-(1,2,3,4-tetraazolylmethyl)phenyl]carboxamide > (3495) 6 > (3495) 4 > (3495) 1 > (3495) -4.14887857437134 > (3495) 3.16946983337402 > (3495) 1 > (3495) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.5000 0.0000 0.0000 C 0 0 0 0 0 0 0.5000 0.0000 0.0000 C 0 0 0 0 0 0 1.0000 0.8600 0.0000 C 0 0 0 0 0 0 2.0000 0.8600 0.0000 C 0 0 0 0 0 0 2.5000 0.0000 0.0000 C 0 0 0 0 0 0 2.0000 -0.8700 0.0000 C 0 0 0 0 0 0 1.0000 -0.8700 0.0000 C 0 0 0 0 0 0 2.5000 1.7300 0.0000 C 0 0 0 0 0 0 -1.0000 -0.8700 0.0000 C 0 0 0 0 0 0 -2.0000 -0.8700 0.0000 C 0 0 0 0 0 0 -2.5000 -1.7300 0.0000 N 0 0 0 0 0 0 -2.5000 0.0000 0.0000 C 0 0 0 0 0 0 -2.0000 0.8600 0.0000 C 0 0 0 0 0 0 -1.0000 0.8600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 14 2 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 M END > (3496) ST083932 > (3496) C13H13N > (3496) 183.252960205078 > (3496) HCl > (3496) 44 > (3496) H > (3496) 8 > (3496) MyriaScreenII > (3496) http://myriascreen.com/ > (3496) c1(c2cc(C)ccc2)cc(N)ccc1 > (3496) 3-(3-methylphenyl)phenylamine > (3496) 1 > (3496) 4 > (3496) 1 > (3496) -4.00211954116821 > (3496) 3.88195848464966 > (3496) 0 > (3496) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.5000 1.3000 0.0000 C 0 0 0 0 0 0 0.5000 1.3000 0.0000 C 0 0 0 0 0 0 0.5000 0.3000 0.0000 N 0 0 0 0 0 0 -0.5000 0.3000 0.0000 C 0 0 0 0 0 0 -1.0000 -0.5600 0.0000 C 0 0 0 0 0 0 -2.0000 -0.5600 0.0000 C 0 0 0 0 0 0 -2.5000 0.3000 0.0000 O 0 0 0 0 0 0 -2.5000 -1.4300 0.0000 C 0 0 0 0 0 0 -2.0000 -2.3000 0.0000 C 0 0 0 0 0 0 -1.0000 -2.3000 0.0000 C 0 0 0 0 0 0 -0.5000 -1.4300 0.0000 C 0 0 0 0 0 0 1.0000 -0.5600 0.0000 C 0 0 0 0 0 0 0.5000 -1.4300 0.0000 C 0 0 0 0 0 0 1.0000 -2.3000 0.0000 C 0 0 0 0 0 0 2.0000 -2.3000 0.0000 C 0 0 0 0 0 0 2.5000 -1.4300 0.0000 C 0 0 0 0 0 0 2.0000 -0.5600 0.0000 C 0 0 0 0 0 0 1.0000 2.1700 0.0000 O 0 0 0 0 0 0 -0.5000 2.3000 0.0000 C 0 0 0 0 0 0 -1.5000 1.3000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 4 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 12 1 0 4 5 1 0 5 6 1 0 5 11 2 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (3497) ST083983 > (3497) C17H17NO2 > (3497) 267.327514648438 > (3497) > (3497) 44 > (3497) A > (3497) 9 > (3497) MyriaScreenII > (3497) http://myriascreen.com/ > (3497) C1(C(=O)N(C1c1c(O)cccc1)c1ccccc1)(C)C > (3497) 4-(2-hydroxyphenyl)-3,3-dimethyl-1-phenylazetidin-2-one > (3497) 3 > (3497) 4 > (3497) 2 > (3497) -4.49402141571045 > (3497) 4.35237503051758 > (3497) 2 > (3497) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.9900 0.0000 C 0 0 0 0 0 0 -0.8700 0.0200 0.0000 C 0 0 0 0 0 0 -1.7200 0.5000 0.0000 C 0 0 0 0 0 0 -2.5900 0.0200 0.0000 C 0 0 0 0 0 0 -2.5900 -0.9900 0.0000 C 0 0 0 0 0 0 -1.7200 -1.4800 0.0000 N 0 0 0 0 0 0 -3.4700 -1.5100 0.0000 C 0 0 0 0 0 0 -3.4400 0.5200 0.0000 Cl 0 0 0 0 0 0 -1.7200 1.5100 0.0000 C 0 0 0 0 0 0 0.0100 0.5400 0.0000 C 0 0 0 0 0 0 0.8800 1.0200 0.0000 N 0 0 0 0 0 0 0.0100 -1.5100 0.0000 O 0 0 0 0 0 0 0.8800 -1.0200 0.0000 C 0 0 0 0 0 0 1.7400 -1.5100 0.0000 C 0 0 0 0 0 0 2.6100 -1.0200 0.0000 C 0 0 0 0 0 0 3.4700 -1.5100 0.0000 N 0 0 0 0 0 0 2.6100 -0.0200 0.0000 C 0 0 0 0 0 0 1.7400 0.4700 0.0000 C 0 0 0 0 0 0 0.8800 -0.0200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 10 11 3 0 12 13 1 0 13 14 2 0 13 19 1 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 M END > (3498) ST083998 > (3498) C14H12ClN3O > (3498) 273.721588134766 > (3498) > (3498) 44 > (3498) B > (3498) 9 > (3498) MyriaScreenII > (3498) http://myriascreen.com/ > (3498) c1(c(c(C)c(c(n1)C)Cl)C#N)Oc1cc(N)ccc1 > (3498) 2-(3-aminophenoxy)-5-chloro-4,6-dimethylpyridine-3-carbonitrile > (3498) 4 > (3498) 4 > (3498) 2 > (3498) -3.88994193077087 > (3498) 2.54279756546021 > (3498) 1 > (3498) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 1.1400 0.3400 0.0000 C 0 0 0 0 0 0 1.4400 -0.6100 0.0000 N 0 0 0 0 0 0 0.6400 -1.2000 0.0000 C 0 0 0 0 0 0 -0.1700 -0.6100 0.0000 N 0 0 0 0 0 0 0.1400 0.3400 0.0000 C 0 0 0 0 0 0 -0.3600 1.2000 0.0000 O 0 0 0 0 0 0 -1.0400 -1.1100 0.0000 C 0 0 0 0 0 0 -1.9000 -0.6100 0.0000 C 0 0 0 0 0 0 -2.7700 -1.1100 0.0000 C 0 0 0 0 0 0 -2.7700 -2.1100 0.0000 Cl 0 0 0 0 0 0 -3.6400 -0.6100 0.0000 C 0 0 0 0 0 0 -3.6400 0.3900 0.0000 C 0 0 0 0 0 0 -2.7700 0.8900 0.0000 C 0 0 0 0 0 0 -1.9000 0.3900 0.0000 C 0 0 0 0 0 0 0.6400 -2.2000 0.0000 O 0 0 0 0 0 0 1.1400 1.3400 0.0000 C 0 0 0 0 0 0 0.2700 1.8400 0.0000 F 0 0 0 0 0 0 1.6400 2.2000 0.0000 F 0 0 0 0 0 0 2.0000 1.8400 0.0000 F 0 0 0 0 0 0 2.1400 0.3400 0.0000 O 0 0 0 0 0 0 2.6400 1.2000 0.0000 C 0 0 0 0 0 0 3.6400 1.2000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 1 20 1 0 2 3 1 0 3 4 1 0 3 15 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 1 0 16 18 1 0 16 19 1 0 20 21 1 0 21 22 1 0 M END > (3499) ST084038 > (3499) C13H12ClF3N2O3 > (3499) 336.697875976563 > (3499) > (3499) 44 > (3499) C > (3499) 9 > (3499) MyriaScreenII > (3499) http://myriascreen.com/ > (3499) N1(C(C(NC1=O)(C(F)(F)F)OCC)=O)Cc1c(Cl)cccc1 > (3499) 3-[(2-chlorophenyl)methyl]-5-ethoxy-5-(trifluoromethyl)-1,3-diazolidine-2,4-di one > (3499) 5 > (3499) 4 > (3499) 4 > (3499) -3.76733088493347 > (3499) 1.99860107898712 > (3499) 3 > (3499) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 22 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.2100 0.0000 C 0 0 0 0 0 0 1.0100 -2.2100 0.0000 C 0 0 0 0 0 0 1.0100 -1.1900 0.0000 F 0 0 0 0 0 0 1.9900 -2.2100 0.0000 F 0 0 0 0 0 0 1.0100 -3.2000 0.0000 F 0 0 0 0 0 0 -1.0100 -2.2100 0.0000 C 0 0 0 0 0 0 -1.9900 -2.2100 0.0000 F 0 0 0 0 0 0 -1.0100 -3.2400 0.0000 F 0 0 0 0 0 0 -1.0100 -1.2300 0.0000 F 0 0 0 0 0 0 0.0000 -1.2300 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7400 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.7400 0.0000 C 0 0 0 0 0 0 0.8800 0.2500 0.0000 C 0 0 0 0 0 0 0.8800 -0.7400 0.0000 C 0 0 0 0 0 0 1.7500 0.7400 0.0000 C 0 0 0 0 0 0 0.0000 1.7600 0.0000 O 0 0 0 0 0 0 0.8800 2.2500 0.0000 C 0 0 0 0 0 0 0.8800 3.2400 0.0000 O 0 0 0 0 0 0 1.7200 1.7600 0.0000 C 0 0 0 0 0 0 -1.7500 0.7400 0.0000 C 0 0 0 0 0 0 0.0000 -3.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 1 0 1 22 1 0 2 3 1 0 2 4 1 0 2 5 1 0 6 7 1 0 6 8 1 0 6 9 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 21 1 0 13 14 1 0 13 17 1 0 14 15 2 0 14 16 1 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > (3500) ST084039 > (3500) C13H12F6O3 > (3500) 330.226898193359 > (3500) > (3500) 44 > (3500) D > (3500) 9 > (3500) MyriaScreenII > (3500) http://myriascreen.com/ > (3500) C(C(F)(F)F)(C(F)(F)F)(c1cc(C)c(c(c1)C)OC(=O)C)O > (3500) 2,6-dimethyl-4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl acet ate > (3500) 3 > (3500) 4 > (3500) 2 > (3500) -4.06696271896362 > (3500) 3.60471487045288 > (3500) 3 > (3500) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 2.1800 0.5200 0.0000 C 0 0 0 0 0 0 1.3100 0.0300 0.0000 C 0 0 0 0 0 0 0.4500 0.5200 0.0000 C 0 0 0 0 0 0 -0.4200 0.0300 0.0000 N 0 0 0 0 0 0 -0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 -1.2800 -1.4700 0.0000 C 0 0 0 0 0 0 -2.1500 -0.9800 0.0000 C 0 0 0 0 0 0 -3.0200 -1.4700 0.0000 C 0 0 0 0 0 0 -3.8800 -0.9800 0.0000 C 0 0 0 0 0 0 -3.8800 0.0300 0.0000 C 0 0 0 0 0 0 -3.0200 0.5300 0.0000 C 0 0 0 0 0 0 -2.1500 0.0300 0.0000 C 0 0 0 0 0 0 -1.2800 -2.4700 0.0000 O 0 0 0 0 0 0 0.4500 1.5200 0.0000 O 0 0 0 0 0 0 1.3100 -0.9800 0.0000 C 0 0 0 0 0 0 2.1800 -1.4700 0.0000 C 0 0 0 0 0 0 3.0500 -0.9800 0.0000 C 0 0 0 0 0 0 3.0500 0.0300 0.0000 C 0 0 0 0 0 0 3.7900 0.6900 0.0000 N 0 0 0 0 0 0 3.3800 1.6100 0.0000 C 0 0 0 0 0 0 2.3900 1.5000 0.0000 O 0 0 0 0 0 0 3.8800 2.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 18 1 0 1 21 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 14 2 0 4 5 1 0 5 6 1 0 6 7 1 0 6 13 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 M END > (3501) ST084046 > (3501) C17H16N2O3 > (3501) 296.325714111328 > (3501) > (3501) 44 > (3501) E > (3501) 9 > (3501) MyriaScreenII > (3501) http://myriascreen.com/ > (3501) c12c(C(NCC(c3ccccc3)O)=O)cccc2nc(o1)C > (3501) N-(2-hydroxy-2-phenylethyl)(2-methylbenzoxazol-7-yl)carboxamide > (3501) 5 > (3501) 4 > (3501) 4 > (3501) -4.14687824249268 > (3501) 2.89482855796814 > (3501) 3 > (3501) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.3300 0.0200 0.0000 C 0 0 0 0 0 0 -1.3300 0.0200 0.0000 C 0 0 0 0 0 0 -1.6300 -0.9200 0.0000 N 0 0 0 0 0 0 -0.8500 -1.5200 0.0000 O 0 0 0 0 0 0 -0.0200 -0.9400 0.0000 N 0 0 0 0 0 0 -1.9500 0.8000 0.0000 N 0 0 0 0 0 0 -1.6700 1.7800 0.0000 C 0 0 0 0 0 0 -2.5100 2.3200 0.0000 C 0 0 0 0 0 0 -3.2700 1.7300 0.0000 C 0 0 0 0 0 0 -2.9300 0.7600 0.0000 C 0 0 0 0 0 0 0.3300 0.7500 0.0000 N 0 0 0 0 0 0 1.3200 0.5400 0.0000 C 0 0 0 0 0 0 1.6200 -0.4100 0.0000 C 0 0 0 0 0 0 2.6000 -0.6200 0.0000 C 0 0 0 0 0 0 3.2700 0.1400 0.0000 Cl 0 0 0 0 0 0 2.9200 -1.5700 0.0000 C 0 0 0 0 0 0 2.2500 -2.3200 0.0000 C 0 0 0 0 0 0 1.2700 -2.1200 0.0000 C 0 0 0 0 0 0 0.9600 -1.1700 0.0000 C 0 0 0 0 0 0 1.9900 1.2900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 11 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 1 0 6 7 1 0 6 10 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 20 2 0 13 14 1 0 13 19 2 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (3502) ST084129 > (3502) C13H9ClN4O2 > (3502) 288.692932128906 > (3502) > (3502) 44 > (3502) F > (3502) 9 > (3502) MyriaScreenII > (3502) http://myriascreen.com/ > (3502) c1(c(non1)n1cccc1)NC(c1c(Cl)cccc1)=O > (3502) (2-chlorophenyl)-N-(4-pyrrolyl(1,2,5-oxadiazol-3-yl))carboxamide > (3502) 6 > (3502) 4 > (3502) 1 > (3502) -3.87350702285767 > (3502) 2.56706380844116 > (3502) 2 > (3502) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.8800 0.5200 0.0000 C 0 0 0 0 0 0 0.0000 0.0200 0.0000 N 0 0 0 0 0 0 -0.8500 0.5200 0.0000 C 0 0 0 0 0 0 -1.7300 0.0200 0.0000 C 0 0 0 0 0 0 -1.7300 -0.9800 0.0000 C 0 0 0 0 0 0 -2.5800 -1.4800 0.0000 C 0 0 0 0 0 0 -3.4500 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4500 0.0200 0.0000 C 0 0 0 0 0 0 -2.5800 0.5200 0.0000 C 0 0 0 0 0 0 -4.3200 -1.5100 0.0000 O 0 0 0 0 0 0 -0.8500 1.5400 0.0000 C 0 0 0 0 0 0 1.7300 0.0200 0.0000 C 0 0 0 0 0 0 1.7300 -0.9800 0.0000 C 0 0 0 0 0 0 2.5800 -1.4800 0.0000 C 0 0 0 0 0 0 3.4500 -1.0000 0.0000 C 0 0 0 0 0 0 3.4700 -0.0200 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 4.3200 -1.5400 0.0000 F 0 0 0 0 0 0 0.8800 1.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 19 2 0 2 3 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (3503) ST084146 > (3503) C15H14FNO2 > (3503) 259.280090332031 > (3503) > (3503) 44 > (3503) G > (3503) 9 > (3503) MyriaScreenII > (3503) http://myriascreen.com/ > (3503) C(NC(c1ccc(cc1)O)C)(c1ccc(cc1)F)=O > (3503) (4-fluorophenyl)-N-[(4-hydroxyphenyl)ethyl]carboxamide > (3503) 3 > (3503) 4 > (3503) 2 > (3503) -4.02310800552368 > (3503) 3.6073956489563 > (3503) 2 > (3503) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.9800 0.7600 0.0000 N 0 0 0 0 0 0 -3.0200 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1800 -0.7700 0.0000 C 0 0 0 0 0 0 -1.3000 -0.3100 0.0000 C 0 0 0 0 0 0 -1.2500 0.6900 0.0000 C 0 0 0 0 0 0 -2.1000 1.2200 0.0000 C 0 0 0 0 0 0 -2.0500 2.2300 0.0000 C 0 0 0 0 0 0 -0.4400 -0.8400 0.0000 C 0 0 0 0 0 0 0.4500 -0.3700 0.0000 N 0 0 0 0 0 0 1.2900 -0.9100 0.0000 C 0 0 0 0 0 0 1.2500 -1.9000 0.0000 O 0 0 0 0 0 0 2.1800 -0.4400 0.0000 C 0 0 0 0 0 0 3.0200 -0.9800 0.0000 C 0 0 0 0 0 0 3.9100 -0.5100 0.0000 C 0 0 0 0 0 0 3.9500 0.4900 0.0000 C 0 0 0 0 0 0 3.1100 1.0200 0.0000 C 0 0 0 0 0 0 2.2200 0.5500 0.0000 C 0 0 0 0 0 0 -2.2200 -1.7700 0.0000 C 0 0 0 0 0 0 -3.1100 -2.2300 0.0000 C 0 0 0 0 0 0 -3.9500 -1.7000 0.0000 C 0 0 0 0 0 0 -3.9100 -0.7100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 21 1 0 3 4 2 0 3 18 1 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (3504) ST084153 > (3504) C18H22N2O > (3504) 282.385559082031 > (3504) > (3504) 44 > (3504) H > (3504) 9 > (3504) MyriaScreenII > (3504) http://myriascreen.com/ > (3504) n1c2c(cccc2)c(cc1C)CNC(=O)C1CCCCC1 > (3504) cyclohexyl-N-[(2-methyl(4-quinolyl))methyl]carboxamide > (3504) 3 > (3504) 4 > (3504) 3 > (3504) -4.92726612091064 > (3504) 5.18147850036621 > (3504) 1 > (3504) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 2.9600 -1.1100 0.0000 C 0 0 0 0 0 0 4.0400 -1.1100 0.0000 N 0 0 0 0 0 0 4.4400 -2.0300 0.0000 O 0 0 0 0 0 0 4.4800 -0.3000 0.0000 O 0 0 0 0 0 0 2.3900 -0.3000 0.0000 C 0 0 0 0 0 0 1.4300 -0.5900 0.0000 N 0 0 0 0 0 0 1.4500 -1.6100 0.0000 N 0 0 0 0 0 0 2.3900 -1.9000 0.0000 C 0 0 0 0 0 0 0.5500 -0.0900 0.0000 C 0 0 0 0 0 0 -0.3100 -0.5900 0.0000 C 0 0 0 0 0 0 -1.1800 -0.0900 0.0000 C 0 0 0 0 0 0 -2.0600 -0.5900 0.0000 C 0 0 0 0 0 0 -2.9200 -0.0900 0.0000 N 0 0 0 0 0 0 -3.8200 -0.4800 0.0000 N 0 0 0 0 0 0 -4.4800 0.2600 0.0000 C 0 0 0 0 0 0 -4.0000 1.1200 0.0000 C 0 0 0 0 0 0 -3.0200 0.9200 0.0000 C 0 0 0 0 0 0 -4.4000 2.0300 0.0000 I 0 0 0 0 0 0 -2.0600 -1.6100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 8 1 0 2 3 1 0 2 4 2 0 5 6 1 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 19 2 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 M CHG 2 2 1 3 -1 M END > (3505) ST084156 > (3505) C10H10IN5O3 > (3505) 375.125762939453 > (3505) > (3505) 44 > (3505) A > (3505) 10 > (3505) MyriaScreenII > (3505) http://myriascreen.com/ > (3505) c1([N+]([O-])=O)cn(CCCC(n2ncc(c2)I)=O)nc1 > (3505) 1-(4-iodopyrazolyl)-4-(4-nitropyrazolyl)butan-1-one > (3505) 8 > (3505) 4 > (3505) 4 > (3505) -3.63946437835693 > (3505) 1.335768699646 > (3505) 3 > (3505) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -3.7100 0.6800 0.0000 N 0 0 0 0 0 0 -3.5600 -0.3100 0.0000 C 0 0 0 0 0 0 -2.6500 -0.6900 0.0000 C 0 0 0 0 0 0 -1.8600 -0.0700 0.0000 C 0 0 0 0 0 0 -1.9900 0.9100 0.0000 C 0 0 0 0 0 0 -2.9100 1.2900 0.0000 C 0 0 0 0 0 0 -3.0500 2.2900 0.0000 C 0 0 0 0 0 0 -0.9200 -0.4500 0.0000 C 0 0 0 0 0 0 -0.1300 0.1700 0.0000 N 0 0 0 0 0 0 0.7900 -0.2000 0.0000 C 0 0 0 0 0 0 1.5800 0.4100 0.0000 C 0 0 0 0 0 0 2.5000 0.0400 0.0000 C 0 0 0 0 0 0 3.3000 0.6500 0.0000 C 0 0 0 0 0 0 3.1700 1.6600 0.0000 F 0 0 0 0 0 0 4.2100 0.2800 0.0000 C 0 0 0 0 0 0 4.3600 -0.7100 0.0000 C 0 0 0 0 0 0 3.5600 -1.3300 0.0000 C 0 0 0 0 0 0 2.6400 -0.9500 0.0000 C 0 0 0 0 0 0 0.9300 -1.1900 0.0000 O 0 0 0 0 0 0 -2.5000 -1.6800 0.0000 C 0 0 0 0 0 0 -3.3000 -2.2900 0.0000 C 0 0 0 0 0 0 -4.2200 -1.9100 0.0000 C 0 0 0 0 0 0 -4.3600 -0.9300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 23 1 0 3 4 2 0 3 20 1 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 19 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (3506) ST084168 > (3506) C19H17FN2O > (3506) 308.355255126953 > (3506) > (3506) 44 > (3506) B > (3506) 10 > (3506) MyriaScreenII > (3506) http://myriascreen.com/ > (3506) n1c2c(cccc2)c(cc1C)CNC(Cc1c(F)cccc1)=O > (3506) 2-(2-fluorophenyl)-N-[(2-methyl(4-quinolyl))methyl]acetamide > (3506) 3 > (3506) 4 > (3506) 4 > (3506) -4.72812557220459 > (3506) 4.30421018600464 > (3506) 1 > (3506) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.6300 0.1200 0.0000 C 0 0 0 0 0 0 -2.4400 0.7200 0.0000 C 0 0 0 0 0 0 -3.2500 0.1200 0.0000 N 0 0 0 0 0 0 -2.9400 -0.8200 0.0000 C 0 0 0 0 0 0 -1.9400 -0.8200 0.0000 S 0 0 0 0 0 0 -3.5300 -1.6300 0.0000 N 0 0 0 0 0 0 -2.4400 1.7200 0.0000 C 0 0 0 0 0 0 -0.6800 0.4300 0.0000 C 0 0 0 0 0 0 0.0700 -0.2300 0.0000 O 0 0 0 0 0 0 0.9200 0.2700 0.0000 C 0 0 0 0 0 0 1.8000 -0.2200 0.0000 C 0 0 0 0 0 0 2.6500 0.2900 0.0000 C 0 0 0 0 0 0 2.6400 1.2900 0.0000 Cl 0 0 0 0 0 0 3.5200 -0.2100 0.0000 C 0 0 0 0 0 0 3.5300 -1.2100 0.0000 C 0 0 0 0 0 0 2.6600 -1.7200 0.0000 C 0 0 0 0 0 0 1.8000 -1.2300 0.0000 C 0 0 0 0 0 0 -0.4700 1.4100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 8 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 4 6 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (3507) ST084172 > (3507) C12H11ClN2O2S > (3507) 282.750305175781 > (3507) > (3507) 44 > (3507) C > (3507) 10 > (3507) MyriaScreenII > (3507) http://myriascreen.com/ > (3507) c1(c(nc(s1)N)C)C(OCc1c(Cl)cccc1)=O > (3507) (2-chlorophenyl)methyl 2-amino-4-methyl-1,3-thiazole-5-carboxylate > (3507) 4 > (3507) 4 > (3507) 4 > (3507) -4.10943412780762 > (3507) 3.63597249984741 > (3507) 2 > (3507) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 N 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 N 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 O 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 F 0 0 0 0 0 0 -3.9000 1.7500 0.0000 F 0 0 0 0 0 0 -0.4300 1.7500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 18 2 0 2 3 1 0 2 13 2 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 5 12 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 14 15 2 0 14 21 1 0 15 16 1 0 16 17 2 0 16 20 1 0 17 18 1 0 17 19 1 0 M END > (3508) ST084207 > (3508) C15H13ClF2N2O > (3508) 310.730621337891 > (3508) > (3508) 44 > (3508) D > (3508) 10 > (3508) MyriaScreenII > (3508) http://myriascreen.com/ > (3508) c1(C(Nc2c(nc(cc2C)C)C)=O)c(cc(F)c(c1)F)Cl > (3508) (2-chloro-4,5-difluorophenyl)-N-(2,4,6-trimethyl(3-pyridyl))carboxamide > (3508) 3 > (3508) 4 > (3508) 1 > (3508) -4.34327363967896 > (3508) 3.95523166656494 > (3508) 1 > (3508) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.7500 -0.0100 0.0000 N 0 0 0 0 0 0 -0.7400 -1.0100 0.0000 C 0 0 0 0 0 0 -1.7000 -1.3200 0.0000 O 0 0 0 0 0 0 -2.2900 -0.5200 0.0000 C 0 0 0 0 0 0 -1.7000 0.3000 0.0000 N 0 0 0 0 0 0 -3.2900 -0.5200 0.0000 C 0 0 0 0 0 0 -3.7800 -1.3900 0.0000 C 0 0 0 0 0 0 -4.7800 -1.3900 0.0000 N 0 0 0 0 0 0 -5.2900 -0.5300 0.0000 C 0 0 0 0 0 0 -4.7900 0.3400 0.0000 C 0 0 0 0 0 0 -3.8000 0.3400 0.0000 C 0 0 0 0 0 0 0.0700 -1.6000 0.0000 S 0 0 0 0 0 0 0.0600 0.5800 0.0000 C 0 0 0 0 0 0 0.9700 0.1800 0.0000 N 0 0 0 0 0 0 1.9400 0.4400 0.0000 C 0 0 0 0 0 0 2.6500 -0.2600 0.0000 C 0 0 0 0 0 0 3.6100 0.0000 0.0000 C 0 0 0 0 0 0 4.3200 -0.7100 0.0000 C 0 0 0 0 0 0 4.0700 -1.6700 0.0000 F 0 0 0 0 0 0 5.2900 -0.4400 0.0000 F 0 0 0 0 0 0 3.4600 -1.2100 0.0000 F 0 0 0 0 0 0 3.8700 0.9600 0.0000 C 0 0 0 0 0 0 3.1500 1.6700 0.0000 C 0 0 0 0 0 0 2.1900 1.4100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 24 1 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 1 0 18 20 1 0 18 21 1 0 22 23 1 0 23 24 2 0 M END > (3509) ST084223 > (3509) C15H11F3N4OS > (3509) 352.339904785156 > (3509) > (3509) 44 > (3509) E > (3509) 10 > (3509) MyriaScreenII > (3509) http://myriascreen.com/ > (3509) n1(c(oc(n1)c1cnccc1)=S)CNc1cc(C(F)(F)F)ccc1 > (3509) 5-(3-pyridyl)-3-({[3-(trifluoromethyl)phenyl]amino}methyl)-1,3,4-oxadiazoline- 2-thione > (3509) 5 > (3509) 4 > (3509) 3 > (3509) -3.93999981880188 > (3509) 2.01665639877319 > (3509) 1 > (3509) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.2500 1.4300 0.0000 C 0 0 0 0 0 0 -0.5600 0.8500 0.0000 S 0 0 0 0 0 0 -1.3600 1.4700 0.0000 C 0 0 0 0 0 0 -2.3500 1.2100 0.0000 C 0 0 0 0 0 0 -3.3200 0.9600 0.0000 C 0 0 0 0 0 0 -4.3100 0.7000 0.0000 C 0 0 0 0 0 0 -4.5600 1.6600 0.0000 O 0 0 0 0 0 0 -4.0500 -0.2900 0.0000 C 0 0 0 0 0 0 -5.2800 0.4400 0.0000 C 0 0 0 0 0 0 -1.0400 2.3700 0.0000 C 0 0 0 0 0 0 -0.0500 2.3700 0.0000 C 0 0 0 0 0 0 1.2200 1.1100 0.0000 C 0 0 0 0 0 0 1.4300 0.1400 0.0000 N 0 0 0 0 0 0 2.3800 -0.1500 0.0000 C 0 0 0 0 0 0 2.6200 -1.1300 0.0000 C 0 0 0 0 0 0 3.5700 -1.4100 0.0000 C 0 0 0 0 0 0 4.3200 -0.7200 0.0000 C 0 0 0 0 0 0 4.0700 0.2400 0.0000 C 0 0 0 0 0 0 3.1100 0.5100 0.0000 C 0 0 0 0 0 0 5.2800 -0.9800 0.0000 C 0 0 0 0 0 0 3.7900 -2.3700 0.0000 Cl 0 0 0 0 0 0 1.9500 1.7900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 3 4 1 0 3 10 2 0 4 5 3 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 10 11 1 0 12 13 1 0 12 22 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (3510) ST084243 > (3510) C17H16ClNO2S > (3510) 333.838287353516 > (3510) > (3510) 44 > (3510) F > (3510) 10 > (3510) MyriaScreenII > (3510) http://myriascreen.com/ > (3510) c1(sc(C#CC(O)(C)C)cc1)C(Nc1cc(Cl)c(cc1)C)=O > (3510) N-(3-chloro-4-methylphenyl)[5-(3-hydroxy-3-methylbut-1-ynyl)(2-thienyl)]carbox amide > (3510) 3 > (3510) 4 > (3510) 2 > (3510) -4.60486602783203 > (3510) 4.38784742355347 > (3510) 2 > (3510) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.4200 0.7600 0.0000 C 0 0 0 0 0 0 -0.4400 1.2600 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 N 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.7500 0.0000 O 0 0 0 0 0 0 -3.0300 -2.2600 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2600 0.0000 C 0 0 0 0 0 0 -3.0300 0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -0.4500 2.2500 0.0000 N 0 0 0 0 0 0 1.2900 1.2600 0.0000 C 0 0 0 0 0 0 1.2800 2.2600 0.0000 O 0 0 0 0 0 0 2.1600 0.7700 0.0000 O 0 0 0 0 0 0 2.1600 -0.2300 0.0000 C 0 0 0 0 0 0 3.0300 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 2 0 11 12 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 M END > (3511) ST084256 > (3511) C13H14N2O3 > (3511) 246.265838623047 > (3511) > (3511) 44 > (3511) G > (3511) 10 > (3511) MyriaScreenII > (3511) http://myriascreen.com/ > (3511) c1(c(c2cccc(c2nc1)OC)N)C(=O)OCC > (3511) ethyl 4-amino-8-methoxyquinoline-3-carboxylate > (3511) 5 > (3511) 4 > (3511) 4 > (3511) -3.68856811523438 > (3511) 2.2128529548645 > (3511) 3 > (3511) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.8500 -0.7600 0.0000 C 0 0 0 0 0 0 -0.0100 -1.2600 0.0000 N 0 0 0 0 0 0 0.8700 -0.8000 0.0000 N 0 0 0 0 0 0 0.8700 0.2300 0.0000 C 0 0 0 0 0 0 0.0100 0.7300 0.0000 C 0 0 0 0 0 0 -0.8500 0.2300 0.0000 C 0 0 0 0 0 0 -1.7200 0.7300 0.0000 O 0 0 0 0 0 0 1.7400 0.7300 0.0000 C 0 0 0 0 0 0 2.5800 0.2300 0.0000 C 0 0 0 0 0 0 3.4500 0.7300 0.0000 C 0 0 0 0 0 0 3.4500 1.7300 0.0000 C 0 0 0 0 0 0 2.5800 2.2300 0.0000 C 0 0 0 0 0 0 1.7400 1.7300 0.0000 C 0 0 0 0 0 0 4.3100 2.2600 0.0000 O 0 0 0 0 0 0 5.2000 1.7900 0.0000 C 0 0 0 0 0 0 -1.7400 -1.2600 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7300 0.0000 C 0 0 0 0 0 0 -2.6000 0.2600 0.0000 C 0 0 0 0 0 0 -3.4700 0.7600 0.0000 C 0 0 0 0 0 0 -4.3300 0.2600 0.0000 C 0 0 0 0 0 0 -4.3300 -0.7300 0.0000 C 0 0 0 0 0 0 -3.4700 -1.2300 0.0000 C 0 0 0 0 0 0 -5.2000 0.8000 0.0000 C 0 0 0 0 0 0 -1.7400 -2.2600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 16 17 1 0 16 24 2 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 M END > (3512) ST084259 > (3512) C19H16N2O3 > (3512) 320.347717285156 > (3512) > (3512) 44 > (3512) H > (3512) 10 > (3512) MyriaScreenII > (3512) http://myriascreen.com/ > (3512) c1(nnc(cc1O)c1ccc(cc1)OC)C(c1ccc(cc1)C)=O > (3512) 4-hydroxy-6-(4-methoxyphenyl)pyridazin-3-yl 4-methylphenyl ketone > (3512) 5 > (3512) 4 > (3512) 2 > (3512) -4.20763969421387 > (3512) 2.84433102607727 > (3512) 3 > (3512) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -0.7700 0.0100 0.0000 C 0 0 0 0 0 0 0.2300 0.0100 0.0000 C 0 0 0 0 0 0 0.8100 0.8100 0.0000 C 0 0 0 0 0 0 1.7700 0.4900 0.0000 N 0 0 0 0 0 0 1.7700 -0.5000 0.0000 N 0 0 0 0 0 0 0.8100 -0.8100 0.0000 C 0 0 0 0 0 0 0.5100 1.7600 0.0000 N 0 0 0 0 0 0 -0.7700 1.0100 0.0000 C 0 0 0 0 0 0 -0.7700 2.0000 0.0000 F 0 0 0 0 0 0 0.2200 1.0100 0.0000 F 0 0 0 0 0 0 -1.7700 1.0100 0.0000 F 0 0 0 0 0 0 -0.7700 -1.0000 0.0000 C 0 0 0 0 0 0 0.2300 -1.0000 0.0000 F 0 0 0 0 0 0 -0.7700 -2.0000 0.0000 F 0 0 0 0 0 0 -1.7700 -1.0000 0.0000 F 0 0 0 0 0 0 -1.7700 0.0100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 12 1 0 1 16 1 0 2 3 2 0 2 6 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 2 0 8 9 1 0 8 10 1 0 8 11 1 0 12 13 1 0 12 14 1 0 12 15 1 0 M END > (3513) ST084274 > (3513) C6H5F6N3O > (3513) 249.115737915039 > (3513) > (3513) 44 > (3513) A > (3513) 11 > (3513) MyriaScreenII > (3513) http://myriascreen.com/ > (3513) C(c1c([nH]nc1)N)(C(F)(F)F)(C(F)(F)F)O > (3513) 2-(5-aminopyrazol-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol > (3513) 4 > (3513) 4 > (3513) 2 > (3513) -2.41213822364807 > (3513) 0.374647200107574 > (3513) 1 > (3513) 4 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.1800 -0.6300 0.0000 C 0 0 0 0 0 0 -3.0400 -0.1300 0.0000 C 0 0 0 0 0 0 -3.9100 -0.6300 0.0000 C 0 0 0 0 0 0 -4.7700 -0.1300 0.0000 C 0 0 0 0 0 0 -4.7700 0.8700 0.0000 C 0 0 0 0 0 0 -3.9100 1.3600 0.0000 C 0 0 0 0 0 0 -3.0400 0.8700 0.0000 C 0 0 0 0 0 0 -1.2600 -0.1300 0.0000 N 0 0 0 0 0 0 -1.2600 0.8600 0.0000 C 0 0 0 0 0 0 -0.3100 1.1700 0.0000 C 0 0 0 0 0 0 0.2700 0.3700 0.0000 C 0 0 0 0 0 0 1.2700 0.3700 0.0000 N 0 0 0 0 0 0 1.7700 -0.5000 0.0000 C 0 0 0 0 0 0 2.7700 -0.5000 0.0000 C 0 0 0 0 0 0 3.2700 0.3600 0.0000 C 0 0 0 0 0 0 4.2700 0.3600 0.0000 N 0 0 0 0 0 0 4.7700 -0.5000 0.0000 C 0 0 0 0 0 0 4.2700 -1.3600 0.0000 C 0 0 0 0 0 0 3.2700 -1.3600 0.0000 C 0 0 0 0 0 0 1.2700 -1.3600 0.0000 O 0 0 0 0 0 0 -0.3100 -0.4400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 8 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 8 21 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 21 2 0 12 13 1 0 13 14 1 0 13 20 2 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (3514) ST084297 > (3514) C16H14N4O > (3514) 278.313507080078 > (3514) > (3514) 44 > (3514) B > (3514) 11 > (3514) MyriaScreenII > (3514) http://myriascreen.com/ > (3514) C(c1ccccc1)n1ccc(n1)NC(=O)c1cnccc1 > (3514) N-[1-benzylpyrazol-3-yl]-3-pyridylcarboxamide > (3514) 5 > (3514) 4 > (3514) 2 > (3514) -3.90040516853333 > (3514) 2.11975383758545 > (3514) 1 > (3514) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.7000 -0.5600 0.0000 C 0 0 0 0 0 0 -2.5700 -0.0600 0.0000 C 0 0 0 0 0 0 -2.5700 0.9300 0.0000 C 0 0 0 0 0 0 -3.4300 1.4300 0.0000 C 0 0 0 0 0 0 -4.3000 0.9300 0.0000 C 0 0 0 0 0 0 -4.2900 -0.0700 0.0000 C 0 0 0 0 0 0 -3.4300 -0.5600 0.0000 C 0 0 0 0 0 0 -5.1600 1.4300 0.0000 F 0 0 0 0 0 0 -0.7900 -0.0700 0.0000 N 0 0 0 0 0 0 0.1600 -0.3800 0.0000 C 0 0 0 0 0 0 0.7500 0.4300 0.0000 C 0 0 0 0 0 0 0.1600 1.2400 0.0000 C 0 0 0 0 0 0 0.6600 2.1100 0.0000 C 0 0 0 0 0 0 -0.7900 0.9300 0.0000 N 0 0 0 0 0 0 0.6600 -1.2400 0.0000 N 0 0 0 0 0 0 1.6600 -1.2400 0.0000 C 0 0 0 0 0 0 2.1600 -0.3800 0.0000 C 0 0 0 0 0 0 3.1600 -0.3800 0.0000 C 0 0 0 0 0 0 3.6600 0.4900 0.0000 C 0 0 0 0 0 0 3.1600 1.3500 0.0000 C 0 0 0 0 0 0 2.1600 1.3500 0.0000 C 0 0 0 0 0 0 1.6600 0.4900 0.0000 C 0 0 0 0 0 0 4.6600 0.4900 0.0000 O 0 0 0 0 0 0 5.1600 -0.3800 0.0000 C 0 0 0 0 0 0 2.1600 -2.1100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 9 10 1 0 9 14 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 1 0 12 14 2 0 15 16 1 0 16 17 1 0 16 25 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 2 0 23 24 1 0 M END > (3515) ST084305 > (3515) C19H18FN3O2 > (3515) 339.369354248047 > (3515) > (3515) 44 > (3515) C > (3515) 11 > (3515) MyriaScreenII > (3515) http://myriascreen.com/ > (3515) C(c1ccc(cc1)F)n1nc(cc1NC(=O)c1cccc(c1)OC)C > (3515) N-{1-[(4-fluorophenyl)methyl]-3-methylpyrazol-5-yl}(3-methoxyphenyl)carboxamid e > (3515) 5 > (3515) 4 > (3515) 3 > (3515) -4.87013339996338 > (3515) 4.63862085342407 > (3515) 2 > (3515) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -3.8900 0.5000 0.0000 C 0 0 0 0 0 0 -3.0200 1.0000 0.0000 C 0 0 0 0 0 0 -2.1500 0.5000 0.0000 C 0 0 0 0 0 0 -2.1500 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0200 -1.0000 0.0000 C 0 0 0 0 0 0 -3.8900 -0.5000 0.0000 C 0 0 0 0 0 0 -1.2000 -0.8100 0.0000 N 0 0 0 0 0 0 -0.6100 0.0000 0.0000 C 0 0 0 0 0 0 0.3900 0.0000 0.0000 C 0 0 0 0 0 0 0.8900 0.8700 0.0000 N 0 0 0 0 0 0 1.8900 0.8700 0.0000 C 0 0 0 0 0 0 2.3800 0.0000 0.0000 C 0 0 0 0 0 0 3.3800 0.0000 0.0000 C 0 0 0 0 0 0 3.8900 -0.8700 0.0000 N 0 0 0 0 0 0 3.3800 -1.7300 0.0000 C 0 0 0 0 0 0 2.3800 -1.7300 0.0000 C 0 0 0 0 0 0 1.8900 -0.8700 0.0000 C 0 0 0 0 0 0 2.3800 1.7300 0.0000 O 0 0 0 0 0 0 -1.2000 0.8100 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 19 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 19 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 18 2 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (3516) ST084311 > (3516) C14H12N4O > (3516) 252.275634765625 > (3516) > (3516) 44 > (3516) D > (3516) 11 > (3516) MyriaScreenII > (3516) http://myriascreen.com/ > (3516) c1cc2c(cc1)[nH]c(n2)CNC(=O)c1cnccc1 > (3516) N-(benzimidazol-2-ylmethyl)-3-pyridylcarboxamide > (3516) 5 > (3516) 4 > (3516) 2 > (3516) -3.61895203590393 > (3516) 1.83823704719543 > (3516) 1 > (3516) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.2000 -0.0600 0.0000 C 0 0 0 0 0 0 -2.0700 -0.5600 0.0000 C 0 0 0 0 0 0 -2.9400 -0.0600 0.0000 C 0 0 0 0 0 0 -2.9400 0.9400 0.0000 C 0 0 0 0 0 0 -2.0700 1.4400 0.0000 C 0 0 0 0 0 0 -1.2000 0.9400 0.0000 C 0 0 0 0 0 0 -2.0700 -1.5600 0.0000 O 0 0 0 0 0 0 -2.9400 -2.0600 0.0000 C 0 0 0 0 0 0 -3.8000 -1.5600 0.0000 C 0 0 0 0 0 0 -0.3400 -0.5600 0.0000 N 0 0 0 0 0 0 0.5300 -0.0600 0.0000 C 0 0 0 0 0 0 1.4000 -0.5600 0.0000 C 0 0 0 0 0 0 2.2600 -0.0600 0.0000 N 0 0 0 0 0 0 2.2600 0.9400 0.0000 C 0 0 0 0 0 0 3.2100 1.2500 0.0000 C 0 0 0 0 0 0 3.8000 0.4400 0.0000 C 0 0 0 0 0 0 3.2100 -0.3700 0.0000 N 0 0 0 0 0 0 3.7800 2.0600 0.0000 I 0 0 0 0 0 0 0.5300 0.9400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 19 2 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (3517) ST084376 > (3517) C13H14IN3O2 > (3517) 371.177642822266 > (3517) > (3517) 44 > (3517) E > (3517) 11 > (3517) MyriaScreenII > (3517) http://myriascreen.com/ > (3517) c1(ccccc1OCC)NC(=O)Cn1ncc(c1)I > (3517) N-(2-ethoxyphenyl)-2-(4-iodopyrazolyl)acetamide > (3517) 5 > (3517) 4 > (3517) 4 > (3517) -4.08732843399048 > (3517) 2.84802770614624 > (3517) 2 > (3517) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -4.3000 -1.3900 0.0000 C 0 0 0 0 0 0 -3.4200 -0.8800 0.0000 C 0 0 0 0 0 0 -3.4200 0.1400 0.0000 C 0 0 0 0 0 0 -2.5300 0.6500 0.0000 C 0 0 0 0 0 0 -1.6500 0.1400 0.0000 C 0 0 0 0 0 0 -1.6500 -0.8800 0.0000 C 0 0 0 0 0 0 -0.7700 -1.3900 0.0000 N 0 0 0 0 0 0 0.1200 -0.8800 0.0000 C 0 0 0 0 0 0 1.0000 -1.3900 0.0000 C 0 0 0 0 0 0 1.8900 -0.8800 0.0000 N 0 0 0 0 0 0 1.8900 0.1500 0.0000 C 0 0 0 0 0 0 1.1100 0.7100 0.0000 C 0 0 0 0 0 0 2.8200 0.4300 0.0000 C 0 0 0 0 0 0 3.3800 -0.3900 0.0000 C 0 0 0 0 0 0 4.3000 -0.4800 0.0000 C 0 0 0 0 0 0 2.8400 -1.1400 0.0000 N 0 0 0 0 0 0 2.9100 1.3900 0.0000 I 0 0 0 0 0 0 0.1200 0.1400 0.0000 O 0 0 0 0 0 0 -2.5300 -1.3900 0.0000 N 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 19 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 19 2 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 13 2 0 13 14 1 0 13 17 1 0 14 15 1 0 14 16 2 0 M END > (3518) ST084390 > (3518) C13H15IN4O > (3518) 370.192932128906 > (3518) > (3518) 44 > (3518) F > (3518) 11 > (3518) MyriaScreenII > (3518) http://myriascreen.com/ > (3518) Cc1nc(ccc1)NC(=O)Cn1nc(c(c1C)I)C > (3518) 2-(4-iodo-3,5-dimethylpyrazolyl)-N-(6-methyl(2-pyridyl))acetamide > (3518) 5 > (3518) 4 > (3518) 2 > (3518) -4.32641124725342 > (3518) 3.43652153015137 > (3518) 1 > (3518) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.5000 -1.3100 0.0000 C 0 0 0 0 0 0 -1.6400 -0.8100 0.0000 C 0 0 0 0 0 0 -1.6400 0.1900 0.0000 C 0 0 0 0 0 0 -2.5000 0.6900 0.0000 C 0 0 0 0 0 0 -3.3700 0.1900 0.0000 C 0 0 0 0 0 0 -3.3700 -0.8100 0.0000 N 0 0 0 0 0 0 -0.7700 -1.3100 0.0000 N 0 0 0 0 0 0 0.1000 -0.8100 0.0000 C 0 0 0 0 0 0 0.9600 -1.3100 0.0000 C 0 0 0 0 0 0 1.8300 -0.8100 0.0000 N 0 0 0 0 0 0 1.8300 0.1900 0.0000 C 0 0 0 0 0 0 2.7800 0.5000 0.0000 C 0 0 0 0 0 0 3.3700 -0.3100 0.0000 C 0 0 0 0 0 0 2.7800 -1.1200 0.0000 N 0 0 0 0 0 0 3.3500 1.3100 0.0000 I 0 0 0 0 0 0 0.1000 0.1900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 M END > (3519) ST084418 > (3519) C10H9IN4O > (3519) 328.1123046875 > (3519) > (3519) 44 > (3519) G > (3519) 11 > (3519) MyriaScreenII > (3519) http://myriascreen.com/ > (3519) c1ncccc1NC(=O)Cn1ncc(c1)I > (3519) 2-(4-iodopyrazolyl)-N-(3-pyridyl)acetamide > (3519) 5 > (3519) 4 > (3519) 2 > (3519) -3.2769832611084 > (3519) 0.829738080501556 > (3519) 1 > (3519) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.2000 -0.8100 0.0000 C 0 0 0 0 0 0 -1.2000 0.1900 0.0000 C 0 0 0 0 0 0 -2.0700 0.6900 0.0000 C 0 0 0 0 0 0 -2.9400 0.1900 0.0000 C 0 0 0 0 0 0 -2.9400 -0.8100 0.0000 C 0 0 0 0 0 0 -2.0700 -1.3100 0.0000 C 0 0 0 0 0 0 -3.8000 -1.3100 0.0000 Cl 0 0 0 0 0 0 -0.3400 -1.3100 0.0000 N 0 0 0 0 0 0 0.5300 -0.8100 0.0000 C 0 0 0 0 0 0 1.4000 -1.3100 0.0000 C 0 0 0 0 0 0 2.2600 -0.8100 0.0000 N 0 0 0 0 0 0 2.2600 0.1900 0.0000 C 0 0 0 0 0 0 3.2100 0.5000 0.0000 C 0 0 0 0 0 0 3.8000 -0.3100 0.0000 C 0 0 0 0 0 0 3.2100 -1.1200 0.0000 N 0 0 0 0 0 0 3.7800 1.3100 0.0000 I 0 0 0 0 0 0 0.5300 0.1900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 8 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 8 9 1 0 9 10 1 0 9 17 2 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (3520) ST084419 > (3520) C11H9ClIN3O > (3520) 361.569244384766 > (3520) > (3520) 44 > (3520) H > (3520) 11 > (3520) MyriaScreenII > (3520) http://myriascreen.com/ > (3520) c1(cc(ccc1)Cl)NC(=O)Cn1ncc(c1)I > (3520) N-(3-chlorophenyl)-2-(4-iodopyrazolyl)acetamide > (3520) 4 > (3520) 4 > (3520) 2 > (3520) -4.00697469711304 > (3520) 2.94167971611023 > (3520) 1 > (3520) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.6700 0.3700 0.0000 C 0 0 0 0 0 0 -1.6700 -0.6000 0.0000 C 0 0 0 0 0 0 -0.8400 -1.0800 0.0000 N 0 0 0 0 0 0 0.0000 -0.6000 0.0000 C 0 0 0 0 0 0 0.0000 0.3700 0.0000 N 0 0 0 0 0 0 0.4800 1.2100 0.0000 C 0 0 0 0 0 0 1.4500 1.2100 0.0000 C 0 0 0 0 0 0 1.9300 2.0400 0.0000 C 0 0 0 0 0 0 0.8400 -1.0800 0.0000 S 0 0 0 0 0 0 1.6700 -0.6000 0.0000 C 0 0 0 0 0 0 2.5100 -1.0800 0.0000 C 0 0 0 0 0 0 3.3500 -0.6000 0.0000 O 0 0 0 0 0 0 4.1800 -1.0800 0.0000 C 0 0 0 0 0 0 -2.5100 -1.0800 0.0000 N 0 0 0 0 0 0 -3.3500 -0.6000 0.0000 C 0 0 0 0 0 0 -3.3500 0.3700 0.0000 N 0 0 0 0 0 0 -2.5100 0.8500 0.0000 C 0 0 0 0 0 0 -2.5100 1.8200 0.0000 O 0 0 0 0 0 0 -4.1800 -1.0800 0.0000 O 0 0 0 0 0 0 -2.5100 -2.0400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 M END > (3521) R837717 > (3521) C12H16N4O3S > (3521) 296.350189208984 > (3521) > (3521) 45 > (3521) A > (3521) 2 > (3521) MyriaScreenII > (3521) http://myriascreen.com/ > (3521) c12c(nc(n2CC=C)SCCOC)n(c([nH]c1=O)=O)C > (3521) 8-(2-methoxyethylthio)-3-methyl-7-prop-2-enyl-1,3,7-trihydropurine-2,6-dione > (3521) 7 > (3521) 4 > (3521) 6 > (3521) -3.44423079490662 > (3521) 0.631948590278625 > (3521) 3 > (3521) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.3700 0.0000 C 0 0 0 0 0 0 -1.2600 -0.6000 0.0000 C 0 0 0 0 0 0 -0.4200 -1.0800 0.0000 N 0 0 0 0 0 0 0.4200 -0.6000 0.0000 C 0 0 0 0 0 0 0.4200 0.3700 0.0000 N 0 0 0 0 0 0 0.9000 1.2100 0.0000 C 0 0 0 0 0 0 1.8700 1.2100 0.0000 C 0 0 0 0 0 0 2.3500 0.3700 0.0000 C 0 0 0 0 0 0 2.3500 2.0500 0.0000 C 0 0 0 0 0 0 1.2600 -1.0800 0.0000 S 0 0 0 0 0 0 1.2600 -2.0500 0.0000 C 0 0 0 0 0 0 2.0900 -2.5300 0.0000 C 0 0 0 0 0 0 2.9300 -2.0500 0.0000 C 0 0 0 0 0 0 2.0900 -3.5000 0.0000 O 0 0 0 0 0 0 -2.1000 -1.0800 0.0000 N 0 0 0 0 0 0 -2.9300 -0.6000 0.0000 C 0 0 0 0 0 0 -2.9300 0.3700 0.0000 N 0 0 0 0 0 0 -2.1000 0.8600 0.0000 C 0 0 0 0 0 0 -2.1000 1.8200 0.0000 O 0 0 0 0 0 0 -3.7700 -1.0800 0.0000 O 0 0 0 0 0 0 -2.1000 -2.0500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 15 16 1 0 15 21 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 M END > (3522) R837733 > (3522) C13H18N4O3S > (3522) 310.377075195313 > (3522) > (3522) 45 > (3522) B > (3522) 2 > (3522) MyriaScreenII > (3522) http://myriascreen.com/ > (3522) c12c(nc(n2CC(C)=C)SCC(C)O)n(c([nH]c1=O)=O)C > (3522) 8-(2-hydroxypropylthio)-3-methyl-7-(2-methylprop-2-enyl)-1,3,7-trihydropurine- 2,6-dione > (3522) 7 > (3522) 4 > (3522) 6 > (3522) -3.5991518497467 > (3522) 1.12370610237122 > (3522) 3 > (3522) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.6700 0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9600 0.0000 N 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.8400 0.9600 0.0000 C 0 0 0 0 0 0 1.6700 0.4800 0.0000 C 0 0 0 0 0 0 2.5100 0.9600 0.0000 O 0 0 0 0 0 0 3.3400 0.4800 0.0000 C 0 0 0 0 0 0 4.1800 0.9600 0.0000 C 0 0 0 0 0 0 0.8400 -0.9600 0.0000 S 0 0 0 0 0 0 0.8400 -1.9300 0.0000 C 0 0 0 0 0 0 -2.5100 -0.9600 0.0000 N 0 0 0 0 0 0 -3.3400 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3400 0.4800 0.0000 N 0 0 0 0 0 0 -2.5100 0.9600 0.0000 C 0 0 0 0 0 0 -2.5100 1.9300 0.0000 O 0 0 0 0 0 0 -4.1800 -0.9600 0.0000 O 0 0 0 0 0 0 -2.5100 -1.9300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 13 14 1 0 13 19 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 M END > (3523) R837830 > (3523) C11H16N4O3S > (3523) 284.339202880859 > (3523) > (3523) 45 > (3523) C > (3523) 2 > (3523) MyriaScreenII > (3523) http://myriascreen.com/ > (3523) c12c(nc(n2CCOCC)SC)n(c([nH]c1=O)=O)C > (3523) 7-(2-ethoxyethyl)-3-methyl-8-methylthio-1,3,7-trihydropurine-2,6-dione > (3523) 7 > (3523) 4 > (3523) 5 > (3523) -3.2899317741394 > (3523) 0.346776813268662 > (3523) 3 > (3523) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.2800 0.6800 0.0000 C 0 0 0 0 0 0 -1.2800 -0.2900 0.0000 C 0 0 0 0 0 0 -0.4400 -0.7700 0.0000 N 0 0 0 0 0 0 0.4000 -0.2900 0.0000 C 0 0 0 0 0 0 0.4000 0.6800 0.0000 N 0 0 0 0 0 0 0.8900 1.5200 0.0000 C 0 0 0 0 0 0 1.8600 1.5200 0.0000 C 0 0 0 0 0 0 2.3400 2.3600 0.0000 O 0 0 0 0 0 0 3.3100 2.3600 0.0000 C 0 0 0 0 0 0 3.7900 3.2000 0.0000 C 0 0 0 0 0 0 1.2400 -0.7700 0.0000 S 0 0 0 0 0 0 1.2400 -1.7400 0.0000 C 0 0 0 0 0 0 2.0800 -2.2300 0.0000 C 0 0 0 0 0 0 2.0800 -3.2000 0.0000 O 0 0 0 0 0 0 2.9200 -1.7400 0.0000 C 0 0 0 0 0 0 -2.1200 -0.7700 0.0000 N 0 0 0 0 0 0 -2.9600 -0.2900 0.0000 C 0 0 0 0 0 0 -2.9600 0.6800 0.0000 N 0 0 0 0 0 0 -2.1200 1.1600 0.0000 C 0 0 0 0 0 0 -2.1200 2.1300 0.0000 O 0 0 0 0 0 0 -3.7900 -0.7700 0.0000 O 0 0 0 0 0 0 -2.1200 -1.7400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 16 17 1 0 16 22 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 M END > (3524) R838160 > (3524) C13H18N4O4S > (3524) 326.37646484375 > (3524) > (3524) 45 > (3524) D > (3524) 2 > (3524) MyriaScreenII > (3524) http://myriascreen.com/ > (3524) c12c(nc(n2CCOCC)SCC(=O)C)n(c([nH]c1=O)=O)C > (3524) 7-(2-ethoxyethyl)-3-methyl-8-(2-oxopropylthio)-1,3,7-trihydropurine-2,6-dione > (3524) 8 > (3524) 4 > (3524) 7 > (3524) -3.28003168106079 > (3524) -0.332319617271423 > (3524) 4 > (3524) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1100 0.3700 0.0000 C 0 0 0 0 0 0 -2.1100 -0.6000 0.0000 C 0 0 0 0 0 0 -1.2600 -1.0900 0.0000 N 0 0 0 0 0 0 -0.4200 -0.6000 0.0000 C 0 0 0 0 0 0 -0.4200 0.3700 0.0000 N 0 0 0 0 0 0 0.0700 1.2200 0.0000 C 0 0 0 0 0 0 1.0400 1.2200 0.0000 C 0 0 0 0 0 0 1.5200 2.0600 0.0000 C 0 0 0 0 0 0 0.4200 -1.0900 0.0000 S 0 0 0 0 0 0 1.2600 -0.6000 0.0000 C 0 0 0 0 0 0 2.1100 -1.0900 0.0000 C 0 0 0 0 0 0 2.9500 -0.6000 0.0000 N 0 0 0 0 0 0 3.7900 -1.0900 0.0000 C 0 0 0 0 0 0 4.6300 -0.6000 0.0000 C 0 0 0 0 0 0 4.6300 0.3700 0.0000 O 0 0 0 0 0 0 3.7900 0.8600 0.0000 C 0 0 0 0 0 0 2.9500 0.3700 0.0000 C 0 0 0 0 0 0 -2.9500 -1.0900 0.0000 N 0 0 0 0 0 0 -3.7900 -0.6000 0.0000 C 0 0 0 0 0 0 -3.7900 0.3700 0.0000 N 0 0 0 0 0 0 -2.9500 0.8600 0.0000 C 0 0 0 0 0 0 -2.9500 1.8300 0.0000 O 0 0 0 0 0 0 -4.6300 -1.0900 0.0000 O 0 0 0 0 0 0 -2.9500 -2.0600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 18 24 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 M END > (3525) R838241 > (3525) C15H21N5O3S > (3525) 351.429626464844 > (3525) > (3525) 45 > (3525) E > (3525) 2 > (3525) MyriaScreenII > (3525) http://myriascreen.com/ > (3525) c12c(nc(n2CC=C)SCCN2CCOCC2)n(c([nH]c1=O)=O)C > (3525) 3-methyl-8-(2-morpholin-4-ylethylthio)-7-prop-2-enyl-1,3,7-trihydropurine-2,6- dione > (3525) 8 > (3525) 4 > (3525) 5 > (3525) -3.67366743087769 > (3525) 0.410715252161026 > (3525) 3 > (3525) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1100 0.3700 0.0000 C 0 0 0 0 0 0 -2.1100 -0.6000 0.0000 C 0 0 0 0 0 0 -1.2600 -1.0900 0.0000 N 0 0 0 0 0 0 -0.4200 -0.6000 0.0000 C 0 0 0 0 0 0 -0.4200 0.3700 0.0000 N 0 0 0 0 0 0 0.0700 1.2200 0.0000 C 0 0 0 0 0 0 1.0400 1.2200 0.0000 C 0 0 0 0 0 0 1.5200 2.0600 0.0000 C 0 0 0 0 0 0 0.4200 -1.0900 0.0000 S 0 0 0 0 0 0 1.2600 -0.6000 0.0000 C 0 0 0 0 0 0 2.1100 -1.0900 0.0000 C 0 0 0 0 0 0 2.9500 -0.6000 0.0000 N 0 0 0 0 0 0 3.7900 -1.0900 0.0000 C 0 0 0 0 0 0 4.6300 -0.6000 0.0000 C 0 0 0 0 0 0 4.6300 0.3700 0.0000 C 0 0 0 0 0 0 3.7900 0.8600 0.0000 C 0 0 0 0 0 0 2.9500 0.3700 0.0000 C 0 0 0 0 0 0 -2.9500 -1.0900 0.0000 N 0 0 0 0 0 0 -3.7900 -0.6000 0.0000 C 0 0 0 0 0 0 -3.7900 0.3700 0.0000 N 0 0 0 0 0 0 -2.9500 0.8600 0.0000 C 0 0 0 0 0 0 -2.9500 1.8300 0.0000 O 0 0 0 0 0 0 -4.6300 -1.0900 0.0000 O 0 0 0 0 0 0 -2.9500 -2.0600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 18 24 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 M END > (3526) R838268 > (3526) C16H23N5O2S > (3526) 349.457122802734 > (3526) > (3526) 45 > (3526) F > (3526) 2 > (3526) MyriaScreenII > (3526) http://myriascreen.com/ > (3526) c12c(nc(n2CC=C)SCCN2CCCCC2)n(c([nH]c1=O)=O)C > (3526) 3-methyl-8-(2-piperidylethylthio)-7-prop-2-enyl-1,3,7-trihydropurine-2,6-dione > (3526) 7 > (3526) 4 > (3526) 5 > (3526) -4.21605253219604 > (3526) 2.12081217765808 > (3526) 2 > (3526) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.2800 0.6200 0.0000 C 0 0 0 0 0 0 -1.2800 -0.3600 0.0000 C 0 0 0 0 0 0 -0.4400 -0.8400 0.0000 N 0 0 0 0 0 0 0.4000 -0.3600 0.0000 C 0 0 0 0 0 0 0.4000 0.6200 0.0000 N 0 0 0 0 0 0 0.8900 1.4600 0.0000 C 0 0 0 0 0 0 1.8600 1.4600 0.0000 C 0 0 0 0 0 0 2.3500 2.3000 0.0000 O 0 0 0 0 0 0 3.3200 2.3000 0.0000 C 0 0 0 0 0 0 3.8000 1.4600 0.0000 C 0 0 0 0 0 0 1.2400 -0.8400 0.0000 N 0 0 0 0 0 0 2.0900 -0.3600 0.0000 C 0 0 0 0 0 0 2.9300 -0.8400 0.0000 C 0 0 0 0 0 0 2.9300 -1.8100 0.0000 C 0 0 0 0 0 0 2.0900 -2.3000 0.0000 C 0 0 0 0 0 0 1.2400 -1.8100 0.0000 C 0 0 0 0 0 0 -2.1200 -0.8400 0.0000 N 0 0 0 0 0 0 -2.9600 -0.3600 0.0000 C 0 0 0 0 0 0 -2.9600 0.6200 0.0000 N 0 0 0 0 0 0 -2.1200 1.1000 0.0000 C 0 0 0 0 0 0 -2.1200 2.0700 0.0000 O 0 0 0 0 0 0 -3.8000 -0.8400 0.0000 O 0 0 0 0 0 0 -2.1200 -1.8100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 17 23 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 M END > (3527) R838284 > (3527) C15H23N5O3 > (3527) 321.379516601563 > (3527) > (3527) 45 > (3527) G > (3527) 2 > (3527) MyriaScreenII > (3527) http://myriascreen.com/ > (3527) c12c(nc(n2CCOCC)N2CCCCC2)n(c([nH]c1=O)=O)C > (3527) 7-(2-ethoxyethyl)-3-methyl-8-piperidyl-1,3,7-trihydropurine-2,6-dione > (3527) 8 > (3527) 4 > (3527) 4 > (3527) -3.69454336166382 > (3527) 0.810332298278809 > (3527) 3 > (3527) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.2800 0.6200 0.0000 C 0 0 0 0 0 0 -1.2800 -0.3600 0.0000 C 0 0 0 0 0 0 -0.4400 -0.8400 0.0000 N 0 0 0 0 0 0 0.4000 -0.3600 0.0000 C 0 0 0 0 0 0 0.4000 0.6200 0.0000 N 0 0 0 0 0 0 0.8900 1.4600 0.0000 C 0 0 0 0 0 0 1.8600 1.4600 0.0000 C 0 0 0 0 0 0 2.3500 2.3000 0.0000 O 0 0 0 0 0 0 3.3200 2.3000 0.0000 C 0 0 0 0 0 0 3.8100 1.4600 0.0000 C 0 0 0 0 0 0 1.2500 -0.8400 0.0000 N 0 0 0 0 0 0 2.0900 -0.3600 0.0000 C 0 0 0 0 0 0 2.9300 -0.8400 0.0000 C 0 0 0 0 0 0 2.9300 -1.8100 0.0000 N 0 0 0 0 0 0 2.0900 -2.3000 0.0000 C 0 0 0 0 0 0 1.2500 -1.8100 0.0000 C 0 0 0 0 0 0 3.7700 -2.3000 0.0000 C 0 0 0 0 0 0 -2.1200 -0.8400 0.0000 N 0 0 0 0 0 0 -2.9700 -0.3600 0.0000 C 0 0 0 0 0 0 -2.9700 0.6200 0.0000 N 0 0 0 0 0 0 -2.1200 1.1000 0.0000 C 0 0 0 0 0 0 -2.1200 2.0800 0.0000 O 0 0 0 0 0 0 -3.8100 -0.8400 0.0000 O 0 0 0 0 0 0 -2.1200 -1.8100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 18 19 1 0 18 24 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 M END > (3528) R838314 > (3528) C15H24N6O3 > (3528) 336.394195556641 > (3528) > (3528) 45 > (3528) H > (3528) 2 > (3528) MyriaScreenII > (3528) http://myriascreen.com/ > (3528) c12c(nc(n2CCOCC)N2CCN(CC2)C)n(c([nH]c1=O)=O)C > (3528) 7-(2-ethoxyethyl)-3-methyl-8-(4-methylpiperazinyl)-1,3,7-trihydropurine-2,6-di one > (3528) 9 > (3528) 4 > (3528) 4 > (3528) -3.29150772094727 > (3528) -0.816807806491852 > (3528) 3 > (3528) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.0800 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 2.0800 -0.9600 0.0000 C 0 0 0 0 0 0 2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 3.7500 -0.9600 0.0000 O 0 0 0 0 0 0 4.5900 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9200 -0.9600 0.0000 N 0 0 0 0 0 0 -3.7500 -0.4800 0.0000 C 0 0 0 0 0 0 -3.7500 0.4800 0.0000 N 0 0 0 0 0 0 -2.9200 0.9600 0.0000 C 0 0 0 0 0 0 -2.9200 1.9300 0.0000 O 0 0 0 0 0 0 -4.5900 -0.9600 0.0000 O 0 0 0 0 0 0 -2.9200 -1.9300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 12 18 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 M END > (3529) R838438 > (3529) C10H15N5O3 > (3529) 253.261001586914 > (3529) > (3529) 45 > (3529) A > (3529) 3 > (3529) MyriaScreenII > (3529) http://myriascreen.com/ > (3529) c12c(nc([nH]2)NCCCOC)n(c([nH]c1=O)=O)C > (3529) 8-[(3-methoxypropyl)amino]-3-methyl-1,3,7-trihydropurine-2,6-dione > (3529) 8 > (3529) 4 > (3529) 4 > (3529) -2.4700984954834 > (3529) -1.3439302444458 > (3529) 3 > (3529) 3 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 -1.2700 0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 0.4200 0.4900 0.0000 N 0 0 0 0 0 0 -0.4200 0.9800 0.0000 C 0 0 0 0 0 0 -0.4200 1.9600 0.0000 O 0 0 0 0 0 0 1.2700 0.9800 0.0000 C 0 0 0 0 0 0 2.1200 0.4900 0.0000 C 0 0 0 0 0 0 2.9700 0.9800 0.0000 C 0 0 0 0 0 0 2.9700 1.9600 0.0000 C 0 0 0 0 0 0 2.1200 2.4500 0.0000 C 0 0 0 0 0 0 1.2700 1.9600 0.0000 C 0 0 0 0 0 0 3.8100 2.4500 0.0000 C 0 0 0 0 0 0 1.2700 -0.9800 0.0000 S 0 0 0 0 0 0 2.1200 -0.4900 0.0000 C 0 0 0 0 0 0 2.9700 -0.9800 0.0000 C 0 0 0 0 0 0 2.9700 -1.9600 0.0000 C 0 0 0 0 0 0 3.8100 -2.4500 0.0000 C 0 0 0 0 0 0 4.6600 -1.9600 0.0000 C 0 0 0 0 0 0 4.6600 -0.9800 0.0000 C 0 0 0 0 0 0 3.8100 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1200 -0.9800 0.0000 S 0 0 0 0 0 0 -2.9700 -0.4900 0.0000 C 0 0 0 0 0 0 -2.9700 0.4900 0.0000 C 0 0 0 0 0 0 -3.8100 0.9800 0.0000 C 0 0 0 0 0 0 -4.6600 0.4900 0.0000 C 0 0 0 0 0 0 -4.6600 -0.4900 0.0000 C 0 0 0 0 0 0 -3.8100 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 23 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > (3530) R838837 > (3530) C24H22N2OS2 > (3530) 418.583557128906 > (3530) > (3530) 45 > (3530) B > (3530) 3 > (3530) MyriaScreenII > (3530) http://myriascreen.com/ > (3530) c12c(nc(n(c1=O)c1ccc(cc1)C)SCc1ccccc1)sc1c2CCCC1 > (3530) 3-(4-methylphenyl)-2-(phenylmethylthio)-3,5,6,7,8-pentahydrobenzo[b]thiopheno[ 2,3-d]pyrimidin-4-one > (3530) 3 > (3530) 3 > (3530) 2 > (3530) -6.11637735366821 > (3530) 6.92145681381226 > (3530) 1 > (3530) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.8400 1.4600 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.8400 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 1.4600 0.0000 N 0 0 0 0 0 0 1.6800 1.9400 0.0000 C 0 0 0 0 0 0 2.5200 1.4600 0.0000 C 0 0 0 0 0 0 3.3700 1.9400 0.0000 C 0 0 0 0 0 0 1.6800 0.0000 0.0000 N 0 0 0 0 0 0 1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 0.8400 -1.4600 0.0000 C 0 0 0 0 0 0 0.8400 -2.4300 0.0000 C 0 0 0 0 0 0 1.6800 -2.9100 0.0000 C 0 0 0 0 0 0 2.5200 -2.4300 0.0000 C 0 0 0 0 0 0 2.5200 -1.4600 0.0000 C 0 0 0 0 0 0 -1.6800 0.0000 0.0000 N 0 0 0 0 0 0 -2.5200 0.4900 0.0000 C 0 0 0 0 0 0 -2.5200 1.4600 0.0000 N 0 0 0 0 0 0 -1.6800 1.9400 0.0000 C 0 0 0 0 0 0 -1.6800 2.9100 0.0000 O 0 0 0 0 0 0 -3.3700 1.9400 0.0000 C 0 0 0 0 0 0 -3.3700 0.0000 0.0000 O 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 23 1 0 17 18 1 0 17 22 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (3531) R841153 > (3531) C16H25N5O2 > (3531) 319.407012939453 > (3531) > (3531) 45 > (3531) C > (3531) 3 > (3531) MyriaScreenII > (3531) http://myriascreen.com/ > (3531) c12c(nc(n2CCC)NC2CCCCC2)n(c(n(c1=O)C)=O)C > (3531) 8-(cyclohexylamino)-1,3-dimethyl-7-propyl-1,3,7-trihydropurine-2,6-dione > (3531) 7 > (3531) 4 > (3531) 3 > (3531) -4.27034950256348 > (3531) 2.69307088851929 > (3531) 2 > (3531) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.6400 0.7100 0.0000 C 0 0 0 0 0 0 -1.6400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8200 -0.7100 0.0000 N 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.7100 0.0000 N 0 0 0 0 0 0 0.8200 1.1800 0.0000 C 0 0 0 0 0 0 1.6400 0.7100 0.0000 C 0 0 0 0 0 0 2.4500 1.1800 0.0000 C 0 0 0 0 0 0 0.8200 -0.7100 0.0000 N 0 0 0 0 0 0 0.8200 -1.6500 0.0000 C 0 0 0 0 0 0 1.6400 -2.1300 0.0000 C 0 0 0 0 0 0 2.4500 -1.6500 0.0000 O 0 0 0 0 0 0 3.2700 -2.1300 0.0000 C 0 0 0 0 0 0 3.2700 -3.0700 0.0000 C 0 0 0 0 0 0 1.6400 -3.0700 0.0000 C 0 0 0 0 0 0 -2.4500 -0.7100 0.0000 N 0 0 0 0 0 0 -3.2700 -0.2400 0.0000 C 0 0 0 0 0 0 -3.2700 0.7100 0.0000 N 0 0 0 0 0 0 -2.4500 1.1800 0.0000 C 0 0 0 0 0 0 -2.4500 2.1300 0.0000 O 0 0 0 0 0 0 -4.0900 1.1800 0.0000 C 0 0 0 0 0 0 -4.0900 -0.7100 0.0000 O 0 0 0 0 0 0 -2.4500 -1.6500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 16 23 1 0 17 18 1 0 17 22 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (3532) R841218 > (3532) C15H19N5O3 > (3532) 317.347747802734 > (3532) > (3532) 45 > (3532) D > (3532) 3 > (3532) MyriaScreenII > (3532) http://myriascreen.com/ > (3532) c12c(nc(n2CCC)NCc2occc2)n(c(n(c1=O)C)=O)C > (3532) 8-[(2-furylmethyl)amino]-1,3-dimethyl-7-propyl-1,3,7-trihydropurine-2,6-dione > (3532) 8 > (3532) 4 > (3532) 4 > (3532) -3.87742114067078 > (3532) 1.62051606178284 > (3532) 3 > (3532) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.8000 -0.2300 0.0000 C 0 0 0 0 0 0 -2.8000 -1.1600 0.0000 C 0 0 0 0 0 0 -2.0000 -1.6200 0.0000 S 0 0 0 0 0 0 -1.2000 -1.1600 0.0000 C 0 0 0 0 0 0 -1.2000 -0.2300 0.0000 C 0 0 0 0 0 0 -0.4000 0.2300 0.0000 C 0 0 0 0 0 0 0.4000 -0.2300 0.0000 N 0 0 0 0 0 0 0.4000 -1.1600 0.0000 C 0 0 0 0 0 0 -0.4000 -1.6200 0.0000 N 0 0 0 0 0 0 1.2000 -1.6200 0.0000 C 0 0 0 0 0 0 -0.4000 1.1600 0.0000 S 0 0 0 0 0 0 0.4000 1.6200 0.0000 C 0 0 0 0 0 0 1.2000 1.1600 0.0000 C 0 0 0 0 0 0 2.0000 1.6200 0.0000 O 0 0 0 0 0 0 1.2000 0.2300 0.0000 N 0 0 0 0 0 0 2.0000 -0.2300 0.0000 C 0 0 0 0 0 0 2.0000 -1.1600 0.0000 N 0 0 0 0 0 0 2.8000 -1.6200 0.0000 O 0 0 0 0 0 0 3.6000 -1.1600 0.0000 C 0 0 0 0 0 0 3.6000 -0.2300 0.0000 C 0 0 0 0 0 0 4.4000 -1.6200 0.0000 C 0 0 0 0 0 0 -3.6000 -1.6200 0.0000 C 0 0 0 0 0 0 -4.4000 -1.1600 0.0000 C 0 0 0 0 0 0 -4.4000 -0.2300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 22 23 1 0 23 24 1 0 M END > (3533) R850063 > (3533) C16H16N4O2S2 > (3533) 360.460784912109 > (3533) > (3533) 45 > (3533) E > (3533) 3 > (3533) MyriaScreenII > (3533) http://myriascreen.com/ > (3533) c12c(sc3c2c(nc(n3)C)SCC(=O)Nc2noc(c2)C)CCC1 > (3533) 2-(2-methyl(5,6,7-trihydrocyclopenta[2,1-b]pyrimidino[5,6-d]thiophen-4-ylthio) )-N-(5-methylisoxazol-3-yl)acetamide > (3533) 6 > (3533) 4 > (3533) 3 > (3533) -4.73248195648193 > (3533) 3.99887990951538 > (3533) 2 > (3533) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -1.1900 -0.9200 0.0000 C 0 0 0 0 0 0 -1.1900 -1.8300 0.0000 C 0 0 0 0 0 0 -0.4000 -2.2900 0.0000 S 0 0 0 0 0 0 0.4000 -1.8300 0.0000 C 0 0 0 0 0 0 0.4000 -0.9200 0.0000 C 0 0 0 0 0 0 1.1900 -0.4600 0.0000 C 0 0 0 0 0 0 1.9800 -0.9200 0.0000 N 0 0 0 0 0 0 1.9800 -1.8300 0.0000 C 0 0 0 0 0 0 1.1900 -2.2900 0.0000 N 0 0 0 0 0 0 2.7800 -2.2900 0.0000 C 0 0 0 0 0 0 1.1900 0.4600 0.0000 N 0 0 0 0 0 0 1.9800 0.9200 0.0000 N 0 0 0 0 0 0 1.9800 1.8300 0.0000 C 0 0 0 0 0 0 0.4000 1.8300 0.0000 C 0 0 0 0 0 0 0.4000 0.9200 0.0000 C 0 0 0 0 0 0 -0.4000 0.4600 0.0000 N 0 0 0 0 0 0 -0.4000 2.2900 0.0000 C 0 0 0 0 0 0 -1.1900 1.8300 0.0000 N 0 0 0 0 0 0 -1.9800 -2.2900 0.0000 C 0 0 0 0 0 0 -2.7800 -1.8300 0.0000 C 0 0 0 0 0 0 -2.7800 -0.9200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 3 0 19 20 1 0 20 21 1 0 M END > (3534) R850071 > (3534) C14H12N6S > (3534) 296.355712890625 > (3534) > (3534) 45 > (3534) F > (3534) 3 > (3534) MyriaScreenII > (3534) http://myriascreen.com/ > (3534) c12c(sc3c2c(nc(n3)C)n2ncc(c2N)C#N)CCC1 > (3534) 5-amino-1-(2-methyl(5,6,7-trihydrocyclopenta[2,1-b]pyrimidino[5,6-d]thiophen-4 -yl))pyrazole-4-carbonitrile > (3534) 6 > (3534) 4 > (3534) 0 > (3534) -3.84662818908691 > (3534) 1.91210305690765 > (3534) 0 > (3534) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -2.4100 -0.9300 0.0000 C 0 0 0 0 0 0 -2.4100 -1.8500 0.0000 C 0 0 0 0 0 0 -1.6100 -2.3200 0.0000 S 0 0 0 0 0 0 -0.8000 -1.8500 0.0000 C 0 0 0 0 0 0 -0.8000 -0.9300 0.0000 C 0 0 0 0 0 0 0.0000 -0.4600 0.0000 C 0 0 0 0 0 0 0.8000 -0.9300 0.0000 N 0 0 0 0 0 0 0.8000 -1.8500 0.0000 C 0 0 0 0 0 0 0.0000 -2.3200 0.0000 N 0 0 0 0 0 0 1.6100 -2.3200 0.0000 C 0 0 0 0 0 0 0.0000 0.4600 0.0000 N 0 0 0 0 0 0 -0.8000 0.9300 0.0000 N 0 0 0 0 0 0 -0.8000 1.8500 0.0000 C 0 0 0 0 0 0 0.8000 1.8500 0.0000 C 0 0 0 0 0 0 0.8000 0.9300 0.0000 C 0 0 0 0 0 0 1.6100 0.4600 0.0000 N 0 0 0 0 0 0 2.4100 0.9300 0.0000 C 0 0 0 0 0 0 3.2100 0.4600 0.0000 N 0 0 0 0 0 0 4.0200 0.9300 0.0000 C 0 0 0 0 0 0 3.2100 -0.4600 0.0000 C 0 0 0 0 0 0 1.6100 2.3200 0.0000 C 0 0 0 0 0 0 2.4100 1.8500 0.0000 N 0 0 0 0 0 0 -3.2100 -2.3200 0.0000 C 0 0 0 0 0 0 -4.0200 -1.8500 0.0000 C 0 0 0 0 0 0 -4.0200 -0.9300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 21 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 1 0 21 22 3 0 23 24 1 0 24 25 1 0 M END > (3535) R850128 > (3535) C17H17N7S > (3535) 351.435150146484 > (3535) > (3535) 45 > (3535) G > (3535) 3 > (3535) MyriaScreenII > (3535) http://myriascreen.com/ > (3535) c12c(sc3c2c(nc(n3)C)n2ncc(c2/N=C (C)C)C#N)CCC1 > (3535) 5-[(1E)-2-(dimethylamino)-1-azavinyl]-1-(2-methyl(5,6,7-trihydrocyclopenta[2,1 -b]pyrimidino[5,6-d]thiophen-4-yl))pyrazole-4-carbonitrile > (3535) 7 > (3535) 4 > (3535) 0 > (3535) -4.60559177398682 > (3535) 3.02065014839172 > (3535) 0 > (3535) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 -2.0700 -0.4800 0.0000 S 0 0 0 0 0 0 -2.9000 0.0000 0.0000 C 0 0 0 0 0 0 -2.9000 0.9600 0.0000 C 0 0 0 0 0 0 -1.2400 0.9600 0.0000 C 0 0 0 0 0 0 -1.2400 0.0000 0.0000 C 0 0 0 0 0 0 -0.4100 -0.4800 0.0000 N 0 0 0 0 0 0 0.4100 0.0000 0.0000 C 0 0 0 0 0 0 0.4100 0.9600 0.0000 N 0 0 0 0 0 0 -0.4100 1.4400 0.0000 C 0 0 0 0 0 0 -0.4100 2.3900 0.0000 O 0 0 0 0 0 0 1.2400 1.4400 0.0000 C 0 0 0 0 0 0 2.0700 0.9600 0.0000 C 0 0 0 0 0 0 2.9000 1.4400 0.0000 C 0 0 0 0 0 0 2.9000 2.3900 0.0000 C 0 0 0 0 0 0 2.0700 2.8700 0.0000 C 0 0 0 0 0 0 1.2400 2.3900 0.0000 C 0 0 0 0 0 0 1.2400 -0.4800 0.0000 S 0 0 0 0 0 0 1.2400 -1.4400 0.0000 C 0 0 0 0 0 0 2.0700 -1.9200 0.0000 C 0 0 0 0 0 0 3.7300 -1.9200 0.0000 C 0 0 0 0 0 0 3.7300 -2.8700 0.0000 N 0 0 0 0 0 0 2.9000 -3.3500 0.0000 O 0 0 0 0 0 0 2.0700 -2.8700 0.0000 C 0 0 0 0 0 0 1.2400 -3.3500 0.0000 C 0 0 0 0 0 0 4.5600 -1.4400 0.0000 C 0 0 0 0 0 0 -3.7300 1.4400 0.0000 C 0 0 0 0 0 0 -4.5600 0.9600 0.0000 C 0 0 0 0 0 0 -4.5600 0.0000 0.0000 C 0 0 0 0 0 0 -3.7300 -0.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 29 1 0 3 4 1 0 3 26 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 17 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 23 2 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 1 0 23 24 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > (3536) R850179 > (3536) C22H21N3O2S2 > (3536) 423.559753417969 > (3536) > (3536) 45 > (3536) H > (3536) 3 > (3536) MyriaScreenII > (3536) http://myriascreen.com/ > (3536) s1c2c(c3c1nc(n(c3=O)c1ccccc1)SCc1c(onc1C)C)CCCC2 > (3536) 2-[(3,5-dimethylisoxazol-4-yl)methylthio]-3-phenyl-3,5,6,7,8-pentahydrobenzo[b ]thiopheno[2,3-d]pyrimidin-4-one > (3536) 5 > (3536) 4 > (3536) 3 > (3536) -5.59481620788574 > (3536) 5.42462825775146 > (3536) 2 > (3536) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.4800 0.0000 0.0000 S 0 0 0 0 0 0 -3.3000 0.4800 0.0000 C 0 0 0 0 0 0 -3.3000 1.4300 0.0000 C 0 0 0 0 0 0 -1.6500 1.4300 0.0000 C 0 0 0 0 0 0 -1.6500 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 1.4300 0.0000 N 0 0 0 0 0 0 -0.8300 1.9100 0.0000 C 0 0 0 0 0 0 -0.8300 2.8600 0.0000 O 0 0 0 0 0 0 0.8300 1.9100 0.0000 C 0 0 0 0 0 0 1.6500 1.4300 0.0000 C 0 0 0 0 0 0 2.4800 1.9100 0.0000 C 0 0 0 0 0 0 0.8300 0.0000 0.0000 S 0 0 0 0 0 0 0.8300 -0.9500 0.0000 C 0 0 0 0 0 0 1.6500 -1.4300 0.0000 C 0 0 0 0 0 0 1.6500 -2.3800 0.0000 O 0 0 0 0 0 0 2.4800 -0.9500 0.0000 N 0 0 0 0 0 0 3.3000 -1.4300 0.0000 C 0 0 0 0 0 0 4.1300 -0.9500 0.0000 C 0 0 0 0 0 0 4.9500 -1.4300 0.0000 C 0 0 0 0 0 0 4.9500 -2.3800 0.0000 C 0 0 0 0 0 0 4.1300 -2.8600 0.0000 C 0 0 0 0 0 0 3.3000 -2.3800 0.0000 C 0 0 0 0 0 0 -4.9500 1.4300 0.0000 C 0 0 0 0 0 0 -4.9500 0.4800 0.0000 C 0 0 0 0 0 0 -4.1300 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 27 1 0 3 4 1 0 3 25 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 25 26 1 0 26 27 1 0 M END > (3537) R850187 > (3537) C20H19N3O2S2 > (3537) 397.521881103516 > (3537) > (3537) 45 > (3537) A > (3537) 4 > (3537) MyriaScreenII > (3537) http://myriascreen.com/ > (3537) s1c2c(c3c1nc(n(c3=O)CC=C)SCC(=O)Nc1ccccc1)CCC2 > (3537) 2-(4-oxo-3-prop-2-enyl(3,5,6,7-tetrahydrocyclopenta[1,2-b]pyrimidino[5,4-d]thi ophen-2-ylthio))-N-phenylacetamide > (3537) 5 > (3537) 4 > (3537) 5 > (3537) -5.17496967315674 > (3537) 4.76765775680542 > (3537) 2 > (3537) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 29 0 0 0 0 0 0 0 0999 V2000 1.2100 -1.6300 0.0000 N 0 0 0 0 0 0 1.2100 -2.5600 0.0000 C 0 0 0 0 0 0 2.0100 -3.0200 0.0000 S 0 0 0 0 0 0 2.8200 -2.5600 0.0000 C 0 0 0 0 0 0 2.8200 -1.6300 0.0000 C 0 0 0 0 0 0 3.6200 -1.1600 0.0000 C 0 0 0 0 0 0 4.4300 -1.6300 0.0000 C 0 0 0 0 0 0 4.4300 -2.5600 0.0000 C 0 0 0 0 0 0 3.6200 -3.0200 0.0000 C 0 0 0 0 0 0 0.4000 -3.0200 0.0000 N 0 0 0 0 0 0 -0.4000 -1.6300 0.0000 N 0 0 0 0 0 0 0.4000 -1.1600 0.0000 C 0 0 0 0 0 0 0.4000 -0.2300 0.0000 S 0 0 0 0 0 0 -0.4000 0.2300 0.0000 C 0 0 0 0 0 0 -0.4000 1.1600 0.0000 C 0 0 0 0 0 0 0.4000 1.6300 0.0000 O 0 0 0 0 0 0 -1.2100 1.6300 0.0000 C 0 0 0 0 0 0 -1.2100 2.5600 0.0000 C 0 0 0 0 0 0 -2.0100 3.0200 0.0000 C 0 0 0 0 0 0 -2.8200 2.5600 0.0000 C 0 0 0 0 0 0 -2.8200 1.6300 0.0000 C 0 0 0 0 0 0 -2.0100 1.1600 0.0000 C 0 0 0 0 0 0 -3.6200 1.1600 0.0000 O 0 0 0 0 0 0 -4.4300 1.6300 0.0000 C 0 0 0 0 0 0 -4.4300 2.5600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 M END > (3538) R850225 > (3538) C17H11N3O3S2 > (3538) 369.424774169922 > (3538) > (3538) 45 > (3538) B > (3538) 4 > (3538) MyriaScreenII > (3538) http://myriascreen.com/ > (3538) n12c(sc3c2cccc3)nnc1SCC(=O)c1ccc2c(c1)OCO2 > (3538) 1-(2H-benzo[d]1,3-dioxolen-5-yl)-2-(4-hydro-1,2,4-triazolo[3,4-b]benzothiazol- 3-ylthio)ethan-1-one > (3538) 6 > (3538) 4 > (3538) 4 > (3538) -4.82741928100586 > (3538) 3.96837711334229 > (3538) 3 > (3538) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -3.3200 -0.9600 0.0000 S 0 0 0 0 0 0 -4.1500 -0.4800 0.0000 C 0 0 0 0 0 0 -4.1500 0.4800 0.0000 C 0 0 0 0 0 0 -2.4900 0.4800 0.0000 C 0 0 0 0 0 0 -2.4900 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 N 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 N 0 0 0 0 0 0 -1.6600 0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 1.9200 0.0000 O 0 0 0 0 0 0 0.0000 0.9600 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 1.6600 0.9600 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 S 0 0 0 0 0 0 0.0000 -1.9200 0.0000 C 0 0 0 0 0 0 0.8300 -2.4000 0.0000 C 0 0 0 0 0 0 0.8300 -3.3600 0.0000 C 0 0 0 0 0 0 0.0000 -3.8300 0.0000 C 0 0 0 0 0 0 0.0000 -4.7900 0.0000 C 0 0 0 0 0 0 0.8300 -5.2700 0.0000 C 0 0 0 0 0 0 1.6600 -4.7900 0.0000 C 0 0 0 0 0 0 1.6600 -3.8400 0.0000 C 0 0 0 0 0 0 2.4900 -5.2700 0.0000 O 0 0 0 0 0 0 2.4900 -6.2300 0.0000 C 0 0 0 0 0 0 1.6600 -6.7100 0.0000 O 0 0 0 0 0 0 1.6600 -1.9200 0.0000 O 0 0 0 0 0 0 -4.9800 0.9600 0.0000 C 0 0 0 0 0 0 -5.8100 0.4800 0.0000 C 0 0 0 0 0 0 -5.8100 -0.4800 0.0000 C 0 0 0 0 0 0 -4.9800 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 30 1 0 3 4 1 0 3 27 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 26 2 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (3539) R850330 > (3539) C22H20N2O4S2 > (3539) 440.543884277344 > (3539) > (3539) 45 > (3539) C > (3539) 4 > (3539) MyriaScreenII > (3539) http://myriascreen.com/ > (3539) s1c2c(c3c1nc(n(c3=O)CC=C)SCC(=O)c1ccc3c(c1)OCO3)CCCC2 > (3539) 2-(2-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-oxoethylthio)-3-prop-2-enyl-3,5,6,7, 8-pentahydrobenzo[b]thiopheno[2,3-d]pyrimidin-4-one > (3539) 6 > (3539) 4 > (3539) 6 > (3539) -5.10540103912354 > (3539) 3.74533677101135 > (3539) 4 > (3539) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 1.1900 -1.6000 0.0000 N 0 0 0 0 0 0 1.1900 -2.5200 0.0000 C 0 0 0 0 0 0 1.9800 -2.9800 0.0000 S 0 0 0 0 0 0 2.7800 -2.5200 0.0000 C 0 0 0 0 0 0 2.7800 -1.6000 0.0000 C 0 0 0 0 0 0 3.5700 -1.1500 0.0000 C 0 0 0 0 0 0 4.3600 -1.6000 0.0000 C 0 0 0 0 0 0 4.3600 -2.5200 0.0000 C 0 0 0 0 0 0 3.5700 -2.9800 0.0000 C 0 0 0 0 0 0 0.4000 -2.9800 0.0000 N 0 0 0 0 0 0 -0.4000 -1.6000 0.0000 N 0 0 0 0 0 0 0.4000 -1.1500 0.0000 C 0 0 0 0 0 0 0.4000 -0.2300 0.0000 S 0 0 0 0 0 0 -0.4000 0.2300 0.0000 C 0 0 0 0 0 0 -0.4000 1.1400 0.0000 C 0 0 0 0 0 0 0.4000 1.6000 0.0000 O 0 0 0 0 0 0 -1.1900 1.6000 0.0000 N 0 0 0 0 0 0 -1.9800 1.1500 0.0000 C 0 0 0 0 0 0 -2.7800 1.6000 0.0000 C 0 0 0 0 0 0 -3.5700 0.2300 0.0000 C 0 0 0 0 0 0 -2.7800 -0.2300 0.0000 C 0 0 0 0 0 0 -1.9800 0.2300 0.0000 S 0 0 0 0 0 0 -2.7800 -1.1500 0.0000 C 0 0 0 0 0 0 -3.5700 -1.6000 0.0000 C 0 0 0 0 0 0 -4.3600 -1.1500 0.0000 C 0 0 0 0 0 0 -2.7800 2.5200 0.0000 C 0 0 0 0 0 0 -3.5700 2.9800 0.0000 O 0 0 0 0 0 0 -1.9800 2.9800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 18 22 1 0 19 20 1 0 19 26 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 26 27 2 0 26 28 1 0 M END > (3540) R850527 > (3540) C18H15N5O2S3 > (3540) 429.547607421875 > (3540) > (3540) 45 > (3540) D > (3540) 4 > (3540) MyriaScreenII > (3540) http://myriascreen.com/ > (3540) n12c(sc3c2cccc3)nnc1SCC(=O)Nc1c(c2c(s1)CCC2)C(=O)N > (3540) 2-(2-(4-hydro-1,2,4-triazolo[3,4-b]benzothiazol-3-ylthio)acetylamino)-4,5,6-tr ihydrocyclopenta[2,1-b]thiophene-3-carboxamide > (3540) 7 > (3540) 4 > (3540) 4 > (3540) -5.12799596786499 > (3540) 4.8571310043335 > (3540) 2 > (3540) 3 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -3.6000 -0.5200 0.0000 S 0 0 0 0 0 0 -4.4000 -0.0600 0.0000 C 0 0 0 0 0 0 -4.4000 0.8600 0.0000 C 0 0 0 0 0 0 -2.8000 0.8600 0.0000 C 0 0 0 0 0 0 -2.8000 -0.0600 0.0000 C 0 0 0 0 0 0 -2.0000 -0.5200 0.0000 N 0 0 0 0 0 0 -1.2000 -0.0600 0.0000 C 0 0 0 0 0 0 -1.2000 0.8600 0.0000 N 0 0 0 0 0 0 -2.0000 1.3200 0.0000 C 0 0 0 0 0 0 -2.0000 2.2500 0.0000 O 0 0 0 0 0 0 -0.4000 1.3200 0.0000 C 0 0 0 0 0 0 0.4000 0.8600 0.0000 C 0 0 0 0 0 0 1.2000 1.3200 0.0000 C 0 0 0 0 0 0 -0.4000 -0.5200 0.0000 S 0 0 0 0 0 0 -0.4000 -1.4500 0.0000 C 0 0 0 0 0 0 0.4000 -1.9100 0.0000 C 0 0 0 0 0 0 1.2000 -1.4500 0.0000 O 0 0 0 0 0 0 0.4000 -2.8300 0.0000 N 0 0 0 0 0 0 1.2000 -3.2900 0.0000 C 0 0 0 0 0 0 2.0000 -2.8300 0.0000 C 0 0 0 0 0 0 2.8000 -4.2200 0.0000 C 0 0 0 0 0 0 2.0000 -4.6800 0.0000 C 0 0 0 0 0 0 1.2000 -4.2100 0.0000 S 0 0 0 0 0 0 2.0000 -5.6000 0.0000 C 0 0 0 0 0 0 2.8000 -6.0600 0.0000 C 0 0 0 0 0 0 3.5900 -5.6000 0.0000 C 0 0 0 0 0 0 2.4600 -2.0300 0.0000 C 0 0 0 0 0 0 2.0000 -1.2300 0.0000 N 0 0 0 0 0 0 -5.9900 0.8600 0.0000 C 0 0 0 0 0 0 -5.9900 -0.0600 0.0000 C 0 0 0 0 0 0 -5.1900 -0.5200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 31 1 0 3 4 1 0 3 29 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 19 23 1 0 20 21 1 0 20 27 1 0 21 22 2 0 21 26 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 27 28 3 0 29 30 1 0 30 31 1 0 M END > (3541) R850764 > (3541) C22H20N4O2S3 > (3541) 468.624572753906 > (3541) > (3541) 45 > (3541) E > (3541) 4 > (3541) MyriaScreenII > (3541) http://myriascreen.com/ > (3541) s1c2c(c3c1nc(n(c3=O)CC=C)SCC(=O)Nc1c(c3c(s1)CCC3)C#N)CCC2 > (3541) N-(3-cyano(4,5,6-trihydrocyclopenta[1,2-d]thiophen-2-yl))-2-(4-oxo-3-prop-2-en yl(3,5,6,7-tetrahydrocyclopenta[1,2-b]pyrimidino[5,4-d]thiophen-2-ylthio))acet amide > (3541) 6 > (3541) 4 > (3541) 5 > (3541) -5.51327610015869 > (3541) 4.91626358032227 > (3541) 2 > (3541) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 30 0 0 0 0 0 0 0 0999 V2000 -0.8300 -2.3800 0.0000 S 0 0 0 0 0 0 -1.6500 -1.9100 0.0000 C 0 0 0 0 0 0 -1.6500 -0.9500 0.0000 C 0 0 0 0 0 0 0.0000 -0.9500 0.0000 C 0 0 0 0 0 0 0.0000 -1.9100 0.0000 C 0 0 0 0 0 0 0.8300 -2.3800 0.0000 N 0 0 0 0 0 0 1.6500 -1.9100 0.0000 C 0 0 0 0 0 0 1.6500 -0.9500 0.0000 N 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 N 0 0 0 0 0 0 1.6500 0.9500 0.0000 C 0 0 0 0 0 0 1.6500 1.9100 0.0000 C 0 0 0 0 0 0 0.0000 1.9100 0.0000 N 0 0 0 0 0 0 0.0000 0.9500 0.0000 N 0 0 0 0 0 0 2.4800 2.3800 0.0000 C 0 0 0 0 0 0 3.3000 1.9100 0.0000 C 0 0 0 0 0 0 3.3000 0.9500 0.0000 C 0 0 0 0 0 0 2.4800 0.4800 0.0000 C 0 0 0 0 0 0 4.1300 0.4800 0.0000 C 0 0 0 0 0 0 4.1300 2.3800 0.0000 C 0 0 0 0 0 0 -2.4800 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3000 -0.9500 0.0000 C 0 0 0 0 0 0 -4.1300 -0.4800 0.0000 C 0 0 0 0 0 0 -4.1300 0.4800 0.0000 C 0 0 0 0 0 0 -3.3000 0.9500 0.0000 C 0 0 0 0 0 0 -2.4800 0.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 21 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 2 0 11 18 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 2 0 16 17 1 0 16 20 1 0 17 18 2 0 17 19 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (3542) R850993 > (3542) C20H15N5S > (3542) 357.438812255859 > (3542) > (3542) 45 > (3542) F > (3542) 4 > (3542) MyriaScreenII > (3542) http://myriascreen.com/ > (3542) s1cc(c2c1ncnc2n1c2c(cc(c(c2)C)C)nn1)c1ccccc1 > (3542) 4-(5,6-dimethylbenzotriazolyl)-5-phenylthiopheno[2,3-d]pyrimidine > (3542) 5 > (3542) 4 > (3542) 0 > (3542) -5.44920682907104 > (3542) 5.48861074447632 > (3542) 0 > (3542) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 28 0 0 0 0 0 0 0 0999 V2000 -1.2000 -2.3200 0.0000 S 0 0 0 0 0 0 -2.0100 -1.8500 0.0000 C 0 0 0 0 0 0 -2.0100 -0.9300 0.0000 C 0 0 0 0 0 0 -0.4000 -0.9300 0.0000 C 0 0 0 0 0 0 -0.4000 -1.8500 0.0000 C 0 0 0 0 0 0 0.4000 -2.3200 0.0000 N 0 0 0 0 0 0 1.2000 -1.8500 0.0000 C 0 0 0 0 0 0 1.2000 -0.9300 0.0000 N 0 0 0 0 0 0 0.4000 -0.4600 0.0000 C 0 0 0 0 0 0 0.4000 0.4600 0.0000 N 0 0 0 0 0 0 1.2000 0.9300 0.0000 C 0 0 0 0 0 0 1.2000 1.8500 0.0000 C 0 0 0 0 0 0 -0.4000 1.8500 0.0000 N 0 0 0 0 0 0 -0.4000 0.9300 0.0000 N 0 0 0 0 0 0 2.0100 2.3200 0.0000 C 0 0 0 0 0 0 2.8100 1.8500 0.0000 C 0 0 0 0 0 0 2.8100 0.9300 0.0000 C 0 0 0 0 0 0 2.0100 0.4600 0.0000 C 0 0 0 0 0 0 3.6100 0.4600 0.0000 C 0 0 0 0 0 0 3.6100 2.3200 0.0000 C 0 0 0 0 0 0 2.0100 -2.3200 0.0000 C 0 0 0 0 0 0 -3.6100 -0.9300 0.0000 C 0 0 0 0 0 0 -3.6100 -1.8500 0.0000 C 0 0 0 0 0 0 -2.8100 -2.3200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 24 1 0 3 4 1 0 3 22 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 21 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 2 0 11 18 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 2 0 16 17 1 0 16 20 1 0 17 18 2 0 17 19 1 0 22 23 1 0 23 24 1 0 M END > (3543) R851000 > (3543) C18H17N5S > (3543) 335.432678222656 > (3543) > (3543) 45 > (3543) G > (3543) 4 > (3543) MyriaScreenII > (3543) http://myriascreen.com/ > (3543) s1c2c(c3c1nc(nc3n1c3c(cc(c(c3)C)C)nn1)C)CCC2 > (3543) 4-(5,6-dimethylbenzotriazolyl)-2-methyl-5,6,7-trihydrocyclopenta[1,2-b]pyrimid ino[5,4-d]thiophene > (3543) 5 > (3543) 4 > (3543) 0 > (3543) -5.1328592300415 > (3543) 4.86433792114258 > (3543) 0 > (3543) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.7300 0.0000 S 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 O 0 0 0 0 0 0 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 2.5200 0.7300 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 C 0 0 0 0 0 0 3.3600 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 2.1800 0.0000 N 0 0 0 0 0 0 -3.3600 2.1800 0.0000 N 0 0 0 0 0 0 -3.3600 1.2100 0.0000 N 0 0 0 0 0 0 -2.5200 0.7300 0.0000 N 0 0 0 0 0 0 -2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3600 -0.7300 0.0000 C 0 0 0 0 0 0 -3.3600 -1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 -2.1800 0.0000 C 0 0 0 0 0 0 -1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 11 1 0 9 10 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (3544) R851310 > (3544) C15H19N5OS > (3544) 317.414947509766 > (3544) > (3544) 45 > (3544) H > (3544) 4 > (3544) MyriaScreenII > (3544) http://myriascreen.com/ > (3544) S(CC(=O)N1CCC(CC1)C)c1nnnn1c1ccccc1 > (3544) 1-(4-methylpiperidyl)-2-(1-phenyl(1,2,3,4-tetraazol-5-ylthio))ethan-1-one > (3544) 6 > (3544) 4 > (3544) 3 > (3544) -4.54027938842773 > (3544) 3.58174633979797 > (3544) 1 > (3544) 0 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -3.6100 -0.2300 0.0000 S 0 0 0 0 0 0 -4.4100 0.2300 0.0000 C 0 0 0 0 0 0 -4.4100 1.1600 0.0000 C 0 0 0 0 0 0 -2.8100 1.1600 0.0000 C 0 0 0 0 0 0 -2.8100 0.2300 0.0000 C 0 0 0 0 0 0 -2.0100 -0.2300 0.0000 N 0 0 0 0 0 0 -1.2000 0.2300 0.0000 C 0 0 0 0 0 0 -1.2000 1.1600 0.0000 N 0 0 0 0 0 0 -2.0100 1.6200 0.0000 C 0 0 0 0 0 0 -2.0100 2.5500 0.0000 O 0 0 0 0 0 0 -0.4000 1.6200 0.0000 C 0 0 0 0 0 0 -0.4000 2.5500 0.0000 C 0 0 0 0 0 0 0.4000 3.0100 0.0000 C 0 0 0 0 0 0 -0.4000 -0.2300 0.0000 S 0 0 0 0 0 0 -0.4000 -1.1600 0.0000 C 0 0 0 0 0 0 0.4000 -1.6200 0.0000 C 0 0 0 0 0 0 0.4000 -2.5500 0.0000 O 0 0 0 0 0 0 1.2000 -1.1600 0.0000 C 0 0 0 0 0 0 2.0100 -1.6200 0.0000 C 0 0 0 0 0 0 2.8100 -1.1600 0.0000 N 0 0 0 0 0 0 2.8100 -0.2300 0.0000 C 0 0 0 0 0 0 2.0100 0.2300 0.0000 C 0 0 0 0 0 0 3.6100 0.2300 0.0000 C 0 0 0 0 0 0 3.6100 -1.6200 0.0000 C 0 0 0 0 0 0 4.4100 -1.1600 0.0000 C 0 0 0 0 0 0 5.2200 -1.6200 0.0000 O 0 0 0 0 0 0 6.0200 -1.1600 0.0000 C 0 0 0 0 0 0 6.0200 -0.2300 0.0000 C 0 0 0 0 0 0 4.4100 -0.2300 0.0000 C 0 0 0 0 0 0 2.0100 -2.5500 0.0000 C 0 0 0 0 0 0 -6.0200 1.1600 0.0000 C 0 0 0 0 0 0 -6.0200 0.2300 0.0000 C 0 0 0 0 0 0 -5.2200 -0.2300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 33 1 0 3 4 1 0 3 31 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 18 22 1 0 19 20 1 0 19 30 1 0 20 21 1 0 20 24 1 0 21 22 2 0 21 23 1 0 24 25 1 0 25 26 1 0 25 29 2 0 26 27 1 0 27 28 2 0 28 29 1 0 31 32 1 0 32 33 1 0 M END > (3545) R851418 > (3545) C25H25N3O3S2 > (3545) 479.623931884766 > (3545) > (3545) 45 > (3545) A > (3545) 5 > (3545) MyriaScreenII > (3545) http://myriascreen.com/ > (3545) s1c2c(c3c1nc(n(c3=O)CC=C)SCC(=O)c1c(n(c(c1)C)Cc1occc1)C)CCC2 > (3545) 2-{2-[1-(2-furylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethylthio}-3-prop-2-enyl -3,5,6,7-tetrahydrocyclopenta[1,2-b]pyrimidino[5,4-d]thiophen-4-one > (3545) 6 > (3545) 4 > (3545) 8 > (3545) -6.03319787979126 > (3545) 5.8683295249939 > (3545) 3 > (3545) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -0.4100 -2.3600 0.0000 S 0 0 0 0 0 0 -1.2200 -1.8800 0.0000 C 0 0 0 0 0 0 -1.2200 -0.9400 0.0000 C 0 0 0 0 0 0 0.4100 -0.9400 0.0000 C 0 0 0 0 0 0 0.4100 -1.8800 0.0000 C 0 0 0 0 0 0 1.2200 -2.3600 0.0000 N 0 0 0 0 0 0 2.0400 -1.8800 0.0000 C 0 0 0 0 0 0 2.0400 -0.9400 0.0000 N 0 0 0 0 0 0 1.2200 -0.4700 0.0000 C 0 0 0 0 0 0 1.2200 0.4700 0.0000 S 0 0 0 0 0 0 0.4100 0.9400 0.0000 C 0 0 0 0 0 0 0.4100 1.8900 0.0000 C 0 0 0 0 0 0 -0.4100 2.3600 0.0000 C 0 0 0 0 0 0 -1.2200 1.8800 0.0000 C 0 0 0 0 0 0 -1.2200 0.9400 0.0000 C 0 0 0 0 0 0 -0.4100 0.4700 0.0000 C 0 0 0 0 0 0 -2.0400 2.3600 0.0000 Cl 0 0 0 0 0 0 2.8600 -2.3600 0.0000 C 0 0 0 0 0 0 -2.8600 -0.9400 0.0000 C 0 0 0 0 0 0 -2.8600 -1.8800 0.0000 C 0 0 0 0 0 0 -2.0400 -2.3600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 21 1 0 3 4 1 0 3 19 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 18 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 19 20 1 0 20 21 1 0 M END > (3546) R851620 > (3546) C16H13ClN2S2 > (3546) 332.877410888672 > (3546) > (3546) 45 > (3546) B > (3546) 5 > (3546) MyriaScreenII > (3546) http://myriascreen.com/ > (3546) s1c2c(c3c1nc(nc3Sc1ccc(cc1)Cl)C)CCC2 > (3546) 4-chloro-1-(2-methyl(5,6,7-trihydrocyclopenta[1,2-b]pyrimidino[5,6-d]thiophen- 4-ylthio))benzene > (3546) 2 > (3546) 4 > (3546) 1 > (3546) -5.23245763778687 > (3546) 5.71478223800659 > (3546) 0 > (3546) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -0.8200 -2.3600 0.0000 S 0 0 0 0 0 0 -1.6400 -1.8900 0.0000 C 0 0 0 0 0 0 -1.6400 -0.9400 0.0000 C 0 0 0 0 0 0 0.0000 -0.9400 0.0000 C 0 0 0 0 0 0 0.0000 -1.8900 0.0000 C 0 0 0 0 0 0 0.8200 -2.3600 0.0000 N 0 0 0 0 0 0 1.6400 -1.8900 0.0000 C 0 0 0 0 0 0 1.6400 -0.9400 0.0000 N 0 0 0 0 0 0 0.8200 -0.4700 0.0000 C 0 0 0 0 0 0 0.8200 0.4700 0.0000 N 0 0 0 0 0 0 1.6400 0.9400 0.0000 N 0 0 0 0 0 0 1.6400 1.8900 0.0000 C 0 0 0 0 0 0 0.0000 1.8900 0.0000 C 0 0 0 0 0 0 0.0000 0.9400 0.0000 C 0 0 0 0 0 0 -0.8200 0.4700 0.0000 N 0 0 0 0 0 0 2.4500 2.3600 0.0000 C 0 0 0 0 0 0 2.4500 -2.3600 0.0000 C 0 0 0 0 0 0 3.2700 -1.8900 0.0000 C 0 0 0 0 0 0 -2.4500 -0.4700 0.0000 C 0 0 0 0 0 0 -3.2700 -0.9400 0.0000 C 0 0 0 0 0 0 -3.2700 -1.8900 0.0000 C 0 0 0 0 0 0 -2.4500 -2.3600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 22 1 0 3 4 1 0 3 19 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 17 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 12 16 1 0 13 14 2 0 14 15 1 0 17 18 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (3547) R851655 > (3547) C16H19N5S > (3547) 313.426574707031 > (3547) > (3547) 45 > (3547) C > (3547) 5 > (3547) MyriaScreenII > (3547) http://myriascreen.com/ > (3547) s1c2c(c3c1nc(nc3n1nc(cc1N)C)CC)CCCC2 > (3547) 1-(2-ethyl(5,6,7,8-tetrahydrobenzo[b]thiopheno[3,2-e]pyrimidin-4-yl))-3-methyl pyrazole-5-ylamine > (3547) 5 > (3547) 4 > (3547) 1 > (3547) -4.74766445159912 > (3547) 4.43141794204712 > (3547) 0 > (3547) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 31 0 0 0 0 0 0 0 0999 V2000 1.2400 -0.9500 0.0000 N 0 0 0 0 0 0 1.2400 -1.9100 0.0000 C 0 0 0 0 0 0 2.0700 -2.3900 0.0000 S 0 0 0 0 0 0 2.8900 -1.9100 0.0000 C 0 0 0 0 0 0 2.8900 -0.9500 0.0000 C 0 0 0 0 0 0 3.7200 -0.4800 0.0000 C 0 0 0 0 0 0 4.5500 -0.9500 0.0000 C 0 0 0 0 0 0 4.5500 -1.9100 0.0000 C 0 0 0 0 0 0 3.7200 -2.3900 0.0000 C 0 0 0 0 0 0 0.4100 -2.3900 0.0000 N 0 0 0 0 0 0 -0.4100 -0.9500 0.0000 N 0 0 0 0 0 0 0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 0.4100 0.4800 0.0000 S 0 0 0 0 0 0 -0.4100 0.9500 0.0000 C 0 0 0 0 0 0 -0.4100 1.9100 0.0000 C 0 0 0 0 0 0 0.4100 2.3900 0.0000 O 0 0 0 0 0 0 -1.2400 2.3900 0.0000 N 0 0 0 0 0 0 -2.0700 1.9100 0.0000 C 0 0 0 0 0 0 -2.8900 2.3900 0.0000 C 0 0 0 0 0 0 -3.7200 1.9100 0.0000 C 0 0 0 0 0 0 -3.7200 0.9500 0.0000 C 0 0 0 0 0 0 -2.8900 0.4800 0.0000 C 0 0 0 0 0 0 -2.0700 0.9500 0.0000 C 0 0 0 0 0 0 -2.8900 -0.4800 0.0000 O 0 0 0 0 0 0 -3.7200 -0.9500 0.0000 C 0 0 0 0 0 0 -4.5500 -0.4800 0.0000 C 0 0 0 0 0 0 -4.5500 0.4800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 27 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (3548) R851671 > (3548) C18H14N4O3S2 > (3548) 398.46630859375 > (3548) > (3548) 45 > (3548) D > (3548) 5 > (3548) MyriaScreenII > (3548) http://myriascreen.com/ > (3548) n12c(sc3c2cccc3)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2 > (3548) N-(2H,3H-benzo[e]1,4-dioxin-6-yl)-2-(4-hydro-1,2,4-triazolo[3,4-b]benzothiazol -3-ylthio)acetamide > (3548) 7 > (3548) 4 > (3548) 3 > (3548) -5.20249652862549 > (3548) 5.12013053894043 > (3548) 3 > (3548) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 22 0 0 0 0 0 0 0 0999 V2000 -0.3900 -2.2700 0.0000 S 0 0 0 0 0 0 -1.1800 -1.8200 0.0000 C 0 0 0 0 0 0 -1.1800 -0.9100 0.0000 C 0 0 0 0 0 0 0.3900 -0.9100 0.0000 C 0 0 0 0 0 0 0.3900 -1.8200 0.0000 C 0 0 0 0 0 0 1.1800 -2.2700 0.0000 N 0 0 0 0 0 0 1.9700 -1.8200 0.0000 C 0 0 0 0 0 0 1.9700 -0.9100 0.0000 N 0 0 0 0 0 0 1.1800 -0.4500 0.0000 C 0 0 0 0 0 0 1.1800 0.4500 0.0000 N 0 0 0 0 0 0 0.3900 0.9100 0.0000 C 0 0 0 0 0 0 0.3900 1.8200 0.0000 C 0 0 0 0 0 0 1.9700 1.8200 0.0000 C 0 0 0 0 0 0 1.9700 0.9100 0.0000 N 0 0 0 0 0 0 2.7600 2.2700 0.0000 C 0 0 0 0 0 0 -0.3900 0.4500 0.0000 N 0 0 0 0 0 0 -2.7600 -0.9100 0.0000 C 0 0 0 0 0 0 -2.7600 -1.8200 0.0000 C 0 0 0 0 0 0 -1.9700 -2.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 19 1 0 3 4 1 0 3 17 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 15 1 0 17 18 1 0 18 19 1 0 M END > (3549) R851728 > (3549) C13H13N5S > (3549) 271.345916748047 > (3549) > (3549) 45 > (3549) E > (3549) 5 > (3549) MyriaScreenII > (3549) http://myriascreen.com/ > (3549) s1c2c(c3c1ncnc3n1c(cc(n1)C)N)CCC2 > (3549) 3-methyl-1-(5,6,7-trihydrocyclopenta[1,2-b]pyrimidino[5,6-d]thiophen-4-yl)pyra zole-5-ylamine > (3549) 5 > (3549) 4 > (3549) 0 > (3549) -4.1362419128418 > (3549) 3.2185537815094 > (3549) 0 > (3549) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.2800 0.0000 S 0 0 0 0 0 0 -0.7900 -1.8300 0.0000 C 0 0 0 0 0 0 -0.7900 -0.9100 0.0000 C 0 0 0 0 0 0 0.7900 -0.9100 0.0000 C 0 0 0 0 0 0 0.7900 -1.8300 0.0000 C 0 0 0 0 0 0 1.5800 -2.2800 0.0000 N 0 0 0 0 0 0 2.3700 -1.8300 0.0000 C 0 0 0 0 0 0 2.3700 -0.9100 0.0000 N 0 0 0 0 0 0 1.5800 -0.4600 0.0000 C 0 0 0 0 0 0 1.5800 0.4600 0.0000 N 0 0 0 0 0 0 0.7900 0.9100 0.0000 C 0 0 0 0 0 0 0.7900 1.8300 0.0000 C 0 0 0 0 0 0 2.3700 1.8300 0.0000 C 0 0 0 0 0 0 2.3700 0.9100 0.0000 N 0 0 0 0 0 0 0.0000 2.2800 0.0000 C 0 0 0 0 0 0 -0.7900 1.8300 0.0000 N 0 0 0 0 0 0 0.0000 0.4600 0.0000 N 0 0 0 0 0 0 -2.3700 -0.9100 0.0000 C 0 0 0 0 0 0 -2.3700 -1.8300 0.0000 C 0 0 0 0 0 0 -1.5800 -2.2800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 20 1 0 3 4 1 0 3 18 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 2 0 11 17 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 3 0 18 19 1 0 19 20 1 0 M END > (3550) R851736 > (3550) C13H10N6S > (3550) 282.328826904297 > (3550) > (3550) 45 > (3550) F > (3550) 5 > (3550) MyriaScreenII > (3550) http://myriascreen.com/ > (3550) s1c2c(c3c1ncnc3n1c(c(cn1)C#N)N)CCC2 > (3550) 5-amino-1-(5,6,7-trihydrocyclopenta[1,2-b]pyrimidino[5,6-d]thiophen-4-yl)pyraz ole-4-carbonitrile > (3550) 6 > (3550) 4 > (3550) 0 > (3550) -3.69700956344604 > (3550) 1.69319546222687 > (3550) 0 > (3550) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -3.3200 0.7200 0.0000 N 0 0 0 0 0 0 -4.1500 1.2000 0.0000 C 0 0 0 0 0 0 -4.1500 2.1600 0.0000 N 0 0 0 0 0 0 -2.4900 2.1600 0.0000 N 0 0 0 0 0 0 -2.5000 1.2000 0.0000 C 0 0 0 0 0 0 -1.6700 0.7200 0.0000 S 0 0 0 0 0 0 -0.8300 1.2000 0.0000 C 0 0 0 0 0 0 0.0000 0.7200 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 O 0 0 0 0 0 0 0.8300 1.2000 0.0000 N 0 0 0 0 0 0 1.6600 0.7200 0.0000 C 0 0 0 0 0 0 1.6600 -0.2400 0.0000 C 0 0 0 0 0 0 3.3200 -0.2400 0.0000 C 0 0 0 0 0 0 3.3200 0.7200 0.0000 C 0 0 0 0 0 0 2.4900 1.2000 0.0000 S 0 0 0 0 0 0 4.1500 1.2000 0.0000 C 0 0 0 0 0 0 4.9900 0.7200 0.0000 C 0 0 0 0 0 0 4.9900 -0.2400 0.0000 C 0 0 0 0 0 0 4.1500 -0.7200 0.0000 C 0 0 0 0 0 0 5.8200 1.2000 0.0000 C 0 0 0 0 0 0 1.1800 -1.0700 0.0000 C 0 0 0 0 0 0 0.2200 -1.0700 0.0000 N 0 0 0 0 0 0 -4.9900 0.7200 0.0000 C 0 0 0 0 0 0 -4.9900 -0.2400 0.0000 C 0 0 0 0 0 0 -4.1500 -0.7200 0.0000 C 0 0 0 0 0 0 -3.3200 -0.2400 0.0000 C 0 0 0 0 0 0 -2.4900 -0.7200 0.0000 C 0 0 0 0 0 0 -2.4900 -1.6800 0.0000 C 0 0 0 0 0 0 -3.3200 -2.1600 0.0000 C 0 0 0 0 0 0 -4.1500 -1.6800 0.0000 C 0 0 0 0 0 0 -5.8200 -0.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 26 1 0 2 3 2 0 2 23 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 12 21 1 0 13 14 2 0 13 19 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 17 20 1 0 18 19 1 0 21 22 3 0 23 24 2 0 24 25 1 0 24 31 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (3551) R851965 > (3551) C23H21N5OS2 > (3551) 447.584838867188 > (3551) > (3551) 45 > (3551) G > (3551) 5 > (3551) MyriaScreenII > (3551) http://myriascreen.com/ > (3551) n12c(nnc1SCC(=O)Nc1c(c3c(s1)CC(CC3)C)C#N)cc(c1c2cccc1)C > (3551) N-(3-cyano-6-methyl(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))-2-(5-methyl(10-h ydro-1,2,4-triazolo[4,3-a]quinolinylthio))acetamide > (3551) 6 > (3551) 3 > (3551) 3 > (3551) -6.0918173789978 > (3551) 6.75968027114868 > (3551) 1 > (3551) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 0.4200 -1.7000 0.0000 S 0 0 0 0 0 0 -0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -1.2200 0.0000 C 0 0 0 0 0 0 2.1100 -1.7000 0.0000 N 0 0 0 0 0 0 2.9500 -1.2200 0.0000 C 0 0 0 0 0 0 2.9500 -0.2400 0.0000 N 0 0 0 0 0 0 2.1100 0.2400 0.0000 C 0 0 0 0 0 0 2.1100 1.2200 0.0000 N 0 0 0 0 0 0 1.2600 1.7000 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 2.6700 0.0000 C 0 0 0 0 0 0 0.4200 3.1600 0.0000 C 0 0 0 0 0 0 1.2600 2.6700 0.0000 C 0 0 0 0 0 0 -1.2600 3.1600 0.0000 F 0 0 0 0 0 0 -1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 -2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 -2.9500 -1.7000 0.0000 C 0 0 0 0 0 0 -2.9500 -2.6700 0.0000 C 0 0 0 0 0 0 -2.1100 -3.1600 0.0000 C 0 0 0 0 0 0 -1.2600 -2.6700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (3552) R852066 > (3552) C18H12FN3S > (3552) 321.377899169922 > (3552) > (3552) 45 > (3552) H > (3552) 5 > (3552) MyriaScreenII > (3552) http://myriascreen.com/ > (3552) s1c(cc2c1ncnc2Nc1ccc(cc1)F)c1ccccc1 > (3552) (4-fluorophenyl)(6-phenylthiopheno[3,2-e]pyrimidin-4-yl)amine > (3552) 3 > (3552) 4 > (3552) 0 > (3552) -4.79742050170898 > (3552) 4.47173881530762 > (3552) 0 > (3552) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 27 0 0 0 0 0 0 0 0999 V2000 -0.4000 -2.3100 0.0000 S 0 0 0 0 0 0 -1.2000 -1.8500 0.0000 C 0 0 0 0 0 0 -1.2000 -0.9200 0.0000 C 0 0 0 0 0 0 0.4000 -0.9200 0.0000 C 0 0 0 0 0 0 0.4000 -1.8500 0.0000 C 0 0 0 0 0 0 1.2000 -2.3100 0.0000 N 0 0 0 0 0 0 2.0000 -1.8500 0.0000 C 0 0 0 0 0 0 2.0000 -0.9200 0.0000 N 0 0 0 0 0 0 1.2000 -0.4600 0.0000 C 0 0 0 0 0 0 1.2000 0.4600 0.0000 O 0 0 0 0 0 0 0.4000 0.9200 0.0000 C 0 0 0 0 0 0 -0.4000 0.4600 0.0000 C 0 0 0 0 0 0 -1.2000 0.9200 0.0000 C 0 0 0 0 0 0 -1.2000 1.8500 0.0000 C 0 0 0 0 0 0 -0.4000 2.3100 0.0000 C 0 0 0 0 0 0 0.4000 1.8500 0.0000 C 0 0 0 0 0 0 -2.8000 1.8500 0.0000 O 0 0 0 0 0 0 -2.8000 0.9200 0.0000 C 0 0 0 0 0 0 -2.0000 0.4600 0.0000 O 0 0 0 0 0 0 2.8000 -2.3100 0.0000 C 0 0 0 0 0 0 -2.8000 -0.9200 0.0000 C 0 0 0 0 0 0 -2.8000 -1.8500 0.0000 C 0 0 0 0 0 0 -2.0000 -2.3100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 23 1 0 3 4 1 0 3 21 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 20 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 19 1 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 18 19 1 0 21 22 1 0 22 23 1 0 M END > (3553) R852120 > (3553) C17H14N2O3S > (3553) 326.375854492188 > (3553) > (3553) 45 > (3553) A > (3553) 6 > (3553) MyriaScreenII > (3553) http://myriascreen.com/ > (3553) s1c2c(c3c1nc(nc3Oc1cc3c(cc1)OCO3)C)CCC2 > (3553) 4-(2H-benzo[3,4-d]1,3-dioxolen-5-yloxy)-2-methyl-5,6,7-trihydrocyclopenta[1,2- b]pyrimidino[5,4-d]thiophene > (3553) 5 > (3553) 4 > (3553) 2 > (3553) -4.43378353118896 > (3553) 3.20685529708862 > (3553) 3 > (3553) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -2.4100 -0.9300 0.0000 S 0 0 0 0 0 0 -3.2100 -0.4600 0.0000 C 0 0 0 0 0 0 -3.2100 0.4600 0.0000 C 0 0 0 0 0 0 -1.6100 0.4600 0.0000 C 0 0 0 0 0 0 -1.6100 -0.4600 0.0000 C 0 0 0 0 0 0 -0.8000 -0.9300 0.0000 N 0 0 0 0 0 0 0.0000 -0.4600 0.0000 C 0 0 0 0 0 0 0.0000 0.4600 0.0000 N 0 0 0 0 0 0 -0.8000 0.9300 0.0000 C 0 0 0 0 0 0 -0.8000 1.8500 0.0000 O 0 0 0 0 0 0 0.8000 0.9300 0.0000 C 0 0 0 0 0 0 1.6100 0.4600 0.0000 C 0 0 0 0 0 0 2.4100 0.9300 0.0000 C 0 0 0 0 0 0 0.8000 -0.9300 0.0000 S 0 0 0 0 0 0 0.8000 -1.8500 0.0000 C 0 0 0 0 0 0 1.6100 -2.3200 0.0000 C 0 0 0 0 0 0 2.4100 -1.8500 0.0000 O 0 0 0 0 0 0 1.6100 -3.2500 0.0000 C 0 0 0 0 0 0 2.4100 -3.7100 0.0000 S 0 0 0 0 0 0 2.4100 -4.6400 0.0000 C 0 0 0 0 0 0 1.6100 -5.1000 0.0000 C 0 0 0 0 0 0 0.8000 -3.7100 0.0000 C 0 0 0 0 0 0 -4.8200 0.4600 0.0000 C 0 0 0 0 0 0 -4.8200 -0.4600 0.0000 C 0 0 0 0 0 0 -4.0200 -0.9300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 25 1 0 3 4 1 0 3 23 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 1 0 24 25 1 0 M END > (3554) R852147 > (3554) C18H16N2O2S3 > (3554) 388.535308837891 > (3554) > (3554) 45 > (3554) B > (3554) 6 > (3554) MyriaScreenII > (3554) http://myriascreen.com/ > (3554) s1c2c(c3c1nc(n(c3=O)CC=C)SCC(=O)c1sccc1)CCC2 > (3554) 2-(2-oxo-2-(2-thienyl)ethylthio)-3-prop-2-enyl-3,5,6,7-tetrahydrocyclopenta[1, 2-b]pyrimidino[5,4-d]thiophen-4-one > (3554) 4 > (3554) 4 > (3554) 6 > (3554) -4.88109445571899 > (3554) 3.73832702636719 > (3554) 2 > (3554) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -0.4100 -1.6600 0.0000 S 0 0 0 0 0 0 -1.2300 -1.1900 0.0000 C 0 0 0 0 0 0 -1.2300 -0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -1.1900 0.0000 C 0 0 0 0 0 0 1.2300 -1.6600 0.0000 N 0 0 0 0 0 0 2.0500 -1.1900 0.0000 C 0 0 0 0 0 0 2.0500 -0.2400 0.0000 N 0 0 0 0 0 0 1.2300 0.2400 0.0000 C 0 0 0 0 0 0 1.2300 1.1900 0.0000 O 0 0 0 0 0 0 2.8800 0.2400 0.0000 N 0 0 0 0 0 0 3.7000 -0.2400 0.0000 C 0 0 0 0 0 0 4.5200 0.2400 0.0000 C 0 0 0 0 0 0 3.7000 1.6600 0.0000 C 0 0 0 0 0 0 2.8800 1.1900 0.0000 C 0 0 0 0 0 0 2.0500 1.6600 0.0000 C 0 0 0 0 0 0 3.7000 -1.1900 0.0000 C 0 0 0 0 0 0 -2.0500 0.2400 0.0000 C 0 0 0 0 0 0 -2.0500 1.1900 0.0000 C 0 0 0 0 0 0 -2.8800 1.6600 0.0000 C 0 0 0 0 0 0 -3.7000 1.1900 0.0000 C 0 0 0 0 0 0 -3.7000 0.2400 0.0000 C 0 0 0 0 0 0 -2.8800 -0.2400 0.0000 C 0 0 0 0 0 0 -4.5200 1.6600 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 18 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 11 15 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (3555) R852163 > (3555) C18H14FN3OS > (3555) 339.393188476563 > (3555) > (3555) 45 > (3555) C > (3555) 6 > (3555) MyriaScreenII > (3555) http://myriascreen.com/ > (3555) s1cc(c2c1ncn(c2=O)n1c(ccc1C)C)c1ccc(cc1)F > (3555) 3-(2,5-dimethylpyrrolyl)-5-(4-fluorophenyl)-3-hydrothiopheno[2,3-d]pyrimidin-4 -one > (3555) 4 > (3555) 4 > (3555) 0 > (3555) -5.06693983078003 > (3555) 5.06803178787231 > (3555) 1 > (3555) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -0.4100 -1.6600 0.0000 S 0 0 0 0 0 0 -1.2300 -1.1900 0.0000 C 0 0 0 0 0 0 -1.2300 -0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -1.1900 0.0000 C 0 0 0 0 0 0 1.2300 -1.6600 0.0000 N 0 0 0 0 0 0 2.0500 -1.1900 0.0000 C 0 0 0 0 0 0 2.0500 -0.2400 0.0000 N 0 0 0 0 0 0 1.2300 0.2400 0.0000 C 0 0 0 0 0 0 1.2300 1.1900 0.0000 O 0 0 0 0 0 0 2.8800 0.2400 0.0000 N 0 0 0 0 0 0 3.7000 -0.2400 0.0000 C 0 0 0 0 0 0 4.5200 0.2400 0.0000 C 0 0 0 0 0 0 3.7000 1.6600 0.0000 C 0 0 0 0 0 0 2.8800 1.1900 0.0000 C 0 0 0 0 0 0 2.0500 1.6600 0.0000 C 0 0 0 0 0 0 3.7000 -1.1900 0.0000 C 0 0 0 0 0 0 -2.0500 0.2400 0.0000 C 0 0 0 0 0 0 -2.0500 1.1900 0.0000 C 0 0 0 0 0 0 -2.8800 1.6600 0.0000 C 0 0 0 0 0 0 -3.7000 1.1900 0.0000 C 0 0 0 0 0 0 -3.7000 0.2400 0.0000 C 0 0 0 0 0 0 -2.8800 -0.2400 0.0000 C 0 0 0 0 0 0 -4.5200 1.6600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 18 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 11 15 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (3556) R852309 > (3556) C19H17N3OS > (3556) 335.429595947266 > (3556) > (3556) 45 > (3556) D > (3556) 6 > (3556) MyriaScreenII > (3556) http://myriascreen.com/ > (3556) s1cc(c2c1ncn(c2=O)n1c(ccc1C)C)c1ccc(cc1)C > (3556) 3-(2,5-dimethylpyrrolyl)-5-(4-methylphenyl)-3-hydrothiopheno[2,3-d]pyrimidin-4 -one > (3556) 4 > (3556) 4 > (3556) 0 > (3556) -5.30776739120483 > (3556) 5.6430459022522 > (3556) 1 > (3556) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.6700 0.0000 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 -1.4500 0.0000 S 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8400 0.4800 0.0000 C 0 0 0 0 0 0 1.6700 0.0000 0.0000 N 0 0 0 0 0 0 1.6700 -0.9700 0.0000 C 0 0 0 0 0 0 0.8400 -1.4500 0.0000 N 0 0 0 0 0 0 2.5100 -1.4500 0.0000 S 0 0 0 0 0 0 2.5100 0.4800 0.0000 C 0 0 0 0 0 0 3.3500 0.0000 0.0000 C 0 0 0 0 0 0 4.1800 0.4800 0.0000 C 0 0 0 0 0 0 0.8400 1.4500 0.0000 O 0 0 0 0 0 0 -2.5100 -1.4500 0.0000 C 0 0 0 0 0 0 -3.3500 -0.9700 0.0000 C 0 0 0 0 0 0 -3.3500 0.0000 0.0000 C 0 0 0 0 0 0 -2.5100 0.4800 0.0000 C 0 0 0 0 0 0 -4.1800 -1.4500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 6 14 2 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 2 0 11 12 1 0 12 13 2 0 15 16 1 0 16 17 1 0 16 19 1 0 17 18 1 0 M END > (3557) R852465 > (3557) C14H16N2OS2 > (3557) 292.425933837891 > (3557) > (3557) 45 > (3557) E > (3557) 6 > (3557) MyriaScreenII > (3557) http://myriascreen.com/ > (3557) c12c(sc3c2c(n(c([nH]3)=S)CC=C)=O)CC(CC1)C > (3557) 7-methyl-3-prop-2-enyl-2-thioxo-1,3,5,6,7,8-hexahydrobenzo[b]thiopheno[2,3-d]p yrimidin-4-one > (3557) 3 > (3557) 4 > (3557) 2 > (3557) -4.0301365852356 > (3557) 2.51455569267273 > (3557) 1 > (3557) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 30 0 0 0 0 0 0 0 0999 V2000 -1.2400 -3.5800 0.0000 S 0 0 0 0 0 0 -2.0600 -3.1000 0.0000 C 0 0 0 0 0 0 -2.0600 -2.1500 0.0000 C 0 0 0 0 0 0 -0.4100 -2.1500 0.0000 C 0 0 0 0 0 0 -0.4100 -3.1000 0.0000 C 0 0 0 0 0 0 0.4100 -3.5800 0.0000 N 0 0 0 0 0 0 1.2400 -3.1000 0.0000 C 0 0 0 0 0 0 1.2400 -2.1500 0.0000 N 0 0 0 0 0 0 0.4100 -1.6700 0.0000 C 0 0 0 0 0 0 0.4100 -0.7200 0.0000 S 0 0 0 0 0 0 1.2400 -0.2400 0.0000 C 0 0 0 0 0 0 2.0600 -0.7100 0.0000 N 0 0 0 0 0 0 2.8900 0.7100 0.0000 N 0 0 0 0 0 0 2.0600 1.1900 0.0000 C 0 0 0 0 0 0 1.2400 0.7100 0.0000 N 0 0 0 0 0 0 0.4100 1.1900 0.0000 C 0 0 0 0 0 0 0.4100 2.1500 0.0000 C 0 0 0 0 0 0 1.2400 2.6200 0.0000 C 0 0 0 0 0 0 2.0600 2.1500 0.0000 C 0 0 0 0 0 0 1.2400 3.5800 0.0000 C 0 0 0 0 0 0 -0.4100 2.6200 0.0000 C 0 0 0 0 0 0 -1.2400 2.1500 0.0000 C 0 0 0 0 0 0 -1.2400 1.1900 0.0000 C 0 0 0 0 0 0 -0.4100 0.7100 0.0000 C 0 0 0 0 0 0 -2.8900 -1.6700 0.0000 C 0 0 0 0 0 0 -2.8900 -3.5800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 26 1 0 3 4 1 0 3 25 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 2 0 16 24 1 0 17 18 1 0 17 21 1 0 18 19 2 0 18 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (3558) R852562 > (3558) C19H15N5S2 > (3558) 377.493804931641 > (3558) > (3558) 45 > (3558) F > (3558) 6 > (3558) MyriaScreenII > (3558) http://myriascreen.com/ > (3558) s1c(c(c2c1ncnc2Sc1nnc2n1c1c(c(c2)C)cccc1)C)C > (3558) 5,6-dimethyl-4-(5-methyl(10-hydro-1,2,4-triazolo[4,3-a]quinolinylthio))thiophe no[2,3-d]pyrimidine > (3558) 5 > (3558) 4 > (3558) 2 > (3558) -5.46783590316772 > (3558) 5.28352642059326 > (3558) 0 > (3558) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 0.8300 -1.6900 0.0000 S 0 0 0 0 0 0 0.0000 -1.2000 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 1.6700 -1.2000 0.0000 C 0 0 0 0 0 0 2.5000 -1.6900 0.0000 N 0 0 0 0 0 0 3.3400 -1.2000 0.0000 C 0 0 0 0 0 0 3.3400 -0.2400 0.0000 N 0 0 0 0 0 0 2.5000 0.2400 0.0000 C 0 0 0 0 0 0 2.5000 1.2000 0.0000 O 0 0 0 0 0 0 -0.8300 0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 1.2000 0.0000 C 0 0 0 0 0 0 -1.6700 1.6900 0.0000 C 0 0 0 0 0 0 -2.5000 1.2000 0.0000 C 0 0 0 0 0 0 -2.5000 0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3400 1.6900 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 11 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (3559) R852570 > (3559) C12H7BrN2OS > (3559) 307.170471191406 > (3559) > (3559) 45 > (3559) G > (3559) 6 > (3559) MyriaScreenII > (3559) http://myriascreen.com/ > (3559) s1cc(c2c1nc[nH]c2=O)c1ccc(cc1)Br > (3559) 5-(4-bromophenyl)-3-hydrothiopheno[2,3-d]pyrimidin-4-one > (3559) 3 > (3559) 4 > (3559) 0 > (3559) -3.82145237922668 > (3559) 2.557297706604 > (3559) 1 > (3559) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 1.6900 -1.7000 0.0000 S 0 0 0 0 0 0 0.8400 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 2.5300 -1.2200 0.0000 C 0 0 0 0 0 0 3.3700 -1.7000 0.0000 N 0 0 0 0 0 0 4.2200 -1.2200 0.0000 C 0 0 0 0 0 0 4.2200 -0.2400 0.0000 N 0 0 0 0 0 0 3.3700 0.2400 0.0000 C 0 0 0 0 0 0 3.3700 1.2200 0.0000 O 0 0 0 0 0 0 5.0600 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 1.7000 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 -2.5300 1.7000 0.0000 C 0 0 0 0 0 0 -3.3700 1.2200 0.0000 C 0 0 0 0 0 0 -4.2200 1.7000 0.0000 C 0 0 0 0 0 0 -5.0600 1.2200 0.0000 C 0 0 0 0 0 0 -5.0600 0.2400 0.0000 C 0 0 0 0 0 0 -4.2200 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3700 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 12 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 11 1 0 9 10 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (3560) R852597 > (3560) C19H15N3OS > (3560) 333.413726806641 > (3560) > (3560) 45 > (3560) H > (3560) 6 > (3560) MyriaScreenII > (3560) http://myriascreen.com/ > (3560) s1cc(c2c1ncn(c2=O)N)c1ccc(cc1)Cc1ccccc1 > (3560) 3-amino-5-[4-benzylphenyl]-3-hydrothiopheno[2,3-d]pyrimidin-4-one > (3560) 4 > (3560) 4 > (3560) 0 > (3560) -4.63203907012939 > (3560) 3.84956765174866 > (3560) 1 > (3560) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.6400 -0.5000 0.0000 C 0 0 0 0 0 0 -2.5000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.3700 -0.5000 0.0000 C 0 0 0 0 0 0 -3.3700 0.5000 0.0000 C 0 0 0 0 0 0 -2.5000 1.0000 0.0000 C 0 0 0 0 0 0 -1.6400 0.5000 0.0000 C 0 0 0 0 0 0 -2.5000 2.0000 0.0000 F 0 0 0 0 0 0 -2.5000 -2.0000 0.0000 F 0 0 0 0 0 0 -0.7700 -1.0000 0.0000 N 0 0 0 0 0 0 0.1000 -0.5000 0.0000 C 0 0 0 0 0 0 0.9600 -1.0000 0.0000 C 0 0 0 0 0 0 1.8300 -0.5000 0.0000 N 0 0 0 0 0 0 1.8300 0.5000 0.0000 C 0 0 0 0 0 0 2.7800 0.8100 0.0000 C 0 0 0 0 0 0 3.3700 0.0000 0.0000 C 0 0 0 0 0 0 2.7800 -0.8100 0.0000 N 0 0 0 0 0 0 3.3500 1.6300 0.0000 I 0 0 0 0 0 0 0.1000 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 9 10 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (3561) ST084422 > (3561) C11H8F2IN3O > (3561) 363.105407714844 > (3561) > (3561) 45 > (3561) A > (3561) 7 > (3561) MyriaScreenII > (3561) http://myriascreen.com/ > (3561) c1(cc(ccc1F)F)NC(=O)Cn1ncc(c1)I > (3561) N-(2,5-difluorophenyl)-2-(4-iodopyrazolyl)acetamide > (3561) 4 > (3561) 4 > (3561) 2 > (3561) -3.74947643280029 > (3561) 2.28358912467957 > (3561) 1 > (3561) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.9600 -1.3800 0.0000 C 0 0 0 0 0 0 -1.3700 -0.5700 0.0000 C 0 0 0 0 0 0 -1.9600 0.2400 0.0000 C 0 0 0 0 0 0 -2.9100 -0.0700 0.0000 N 0 0 0 0 0 0 -3.7700 0.4300 0.0000 C 0 0 0 0 0 0 -4.6300 -0.0800 0.0000 C 0 0 0 0 0 0 -3.7700 1.4300 0.0000 C 0 0 0 0 0 0 -2.9100 -1.0700 0.0000 N 0 0 0 0 0 0 -0.3700 -0.5700 0.0000 N 0 0 0 0 0 0 0.1300 0.3000 0.0000 C 0 0 0 0 0 0 1.1300 0.3000 0.0000 C 0 0 0 0 0 0 1.6300 -0.5700 0.0000 C 0 0 0 0 0 0 2.6300 -0.5700 0.0000 C 0 0 0 0 0 0 3.1300 0.3000 0.0000 C 0 0 0 0 0 0 2.6300 1.1600 0.0000 C 0 0 0 0 0 0 1.6300 1.1600 0.0000 C 0 0 0 0 0 0 4.1300 0.3000 0.0000 C 0 0 0 0 0 0 4.6300 -0.5700 0.0000 O 0 0 0 0 0 0 4.1300 -1.4300 0.0000 C 0 0 0 0 0 0 4.6300 1.1700 0.0000 O 0 0 0 0 0 0 -0.3700 1.1600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 2 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 1 0 9 10 1 0 10 11 1 0 10 21 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 17 20 2 0 18 19 1 0 M END > (3562) ST084425 > (3562) C15H17N3O3 > (3562) 287.318389892578 > (3562) > (3562) 45 > (3562) B > (3562) 7 > (3562) MyriaScreenII > (3562) http://myriascreen.com/ > (3562) c1nn(cc1NC(=O)c1ccc(cc1)C(OC)=O)C(C)C > (3562) methyl 4-{N-[1-(methylethyl)pyrazol-4-yl]carbamoyl}benzoate > (3562) 6 > (3562) 4 > (3562) 2 > (3562) -4.10498142242432 > (3562) 2.93669748306274 > (3562) 3 > (3562) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.9300 -0.0500 0.0000 C 0 0 0 0 0 0 -3.9300 -0.0500 0.0000 C 0 0 0 0 0 0 -4.4300 0.8200 0.0000 C 0 0 0 0 0 0 -3.9300 1.6800 0.0000 C 0 0 0 0 0 0 -2.9300 1.6800 0.0000 C 0 0 0 0 0 0 -2.4300 0.8200 0.0000 C 0 0 0 0 0 0 -1.4300 0.8200 0.0000 N 0 0 0 0 0 0 -0.8500 1.6300 0.0000 C 0 0 0 0 0 0 0.1000 1.3200 0.0000 C 0 0 0 0 0 0 0.1000 0.3200 0.0000 C 0 0 0 0 0 0 0.9700 -0.1800 0.0000 N 0 0 0 0 0 0 1.8400 0.3200 0.0000 C 0 0 0 0 0 0 2.7000 -0.1800 0.0000 C 0 0 0 0 0 0 2.7000 -1.1800 0.0000 C 0 0 0 0 0 0 3.5700 -1.6800 0.0000 C 0 0 0 0 0 0 4.4300 -1.1800 0.0000 C 0 0 0 0 0 0 4.4300 -0.1800 0.0000 C 0 0 0 0 0 0 3.5700 0.3200 0.0000 C 0 0 0 0 0 0 1.8400 -1.6800 0.0000 F 0 0 0 0 0 0 1.8400 1.3200 0.0000 O 0 0 0 0 0 0 -0.8500 0.0100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 21 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 21 2 0 11 12 1 0 12 13 1 0 12 20 2 0 13 14 2 0 13 18 1 0 14 15 1 0 14 19 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (3563) ST084430 > (3563) C16H12FN3O > (3563) 281.289306640625 > (3563) > (3563) 45 > (3563) C > (3563) 7 > (3563) MyriaScreenII > (3563) http://myriascreen.com/ > (3563) c1ccccc1n1ccc(n1)NC(=O)c1ccccc1F > (3563) (2-fluorophenyl)-N-(1-phenylpyrazol-3-yl)carboxamide > (3563) 4 > (3563) 4 > (3563) 1 > (3563) -4.25636672973633 > (3563) 3.51493740081787 > (3563) 1 > (3563) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.7000 -0.5100 0.0000 C 0 0 0 0 0 0 -1.1200 0.3000 0.0000 C 0 0 0 0 0 0 -1.7100 1.1100 0.0000 C 0 0 0 0 0 0 -2.6600 0.8000 0.0000 N 0 0 0 0 0 0 -3.5200 1.3000 0.0000 C 0 0 0 0 0 0 -4.3800 0.7900 0.0000 C 0 0 0 0 0 0 -3.5200 2.3000 0.0000 C 0 0 0 0 0 0 -2.6600 -0.2000 0.0000 N 0 0 0 0 0 0 -0.1200 0.3000 0.0000 N 0 0 0 0 0 0 0.3800 1.1600 0.0000 C 0 0 0 0 0 0 1.3800 1.1600 0.0000 C 0 0 0 0 0 0 1.8800 0.3000 0.0000 C 0 0 0 0 0 0 2.8800 0.3000 0.0000 C 0 0 0 0 0 0 3.3800 -0.5700 0.0000 C 0 0 0 0 0 0 2.8800 -1.4300 0.0000 C 0 0 0 0 0 0 1.8800 -1.4300 0.0000 C 0 0 0 0 0 0 1.3800 -0.5700 0.0000 C 0 0 0 0 0 0 3.3800 -2.3000 0.0000 O 0 0 0 0 0 0 4.3800 -2.3000 0.0000 C 0 0 0 0 0 0 -0.1200 2.0300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 2 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 1 0 9 10 1 0 10 11 1 0 10 20 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 M END > (3564) ST084433 > (3564) C15H19N3O2 > (3564) 273.334869384766 > (3564) > (3564) 45 > (3564) D > (3564) 7 > (3564) MyriaScreenII > (3564) http://myriascreen.com/ > (3564) c1nn(cc1NC(=O)Cc1ccc(cc1)OC)C(C)C > (3564) 2-(4-methoxyphenyl)-N-[1-(methylethyl)pyrazol-4-yl]acetamide > (3564) 5 > (3564) 4 > (3564) 2 > (3564) -4.11244010925293 > (3564) 3.02505779266357 > (3564) 2 > (3564) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -3.2000 -0.3400 0.0000 C 0 0 0 0 0 0 -4.0700 -0.8400 0.0000 C 0 0 0 0 0 0 -4.9300 -0.3400 0.0000 C 0 0 0 0 0 0 -4.9300 0.6600 0.0000 C 0 0 0 0 0 0 -4.0700 1.1600 0.0000 C 0 0 0 0 0 0 -3.2000 0.6600 0.0000 C 0 0 0 0 0 0 -2.2500 0.9700 0.0000 N 0 0 0 0 0 0 -1.6600 0.1600 0.0000 C 0 0 0 0 0 0 -0.6600 0.1600 0.0000 C 0 0 0 0 0 0 -0.1600 -0.7100 0.0000 N 0 0 0 0 0 0 0.8400 -0.7100 0.0000 C 0 0 0 0 0 0 1.3400 0.1600 0.0000 C 0 0 0 0 0 0 0.9300 1.0700 0.0000 C 0 0 0 0 0 0 1.6800 1.7400 0.0000 O 0 0 0 0 0 0 2.5400 1.2400 0.0000 N 0 0 0 0 0 0 2.3400 0.2600 0.0000 C 0 0 0 0 0 0 3.2000 -0.2400 0.0000 C 0 0 0 0 0 0 3.2000 -1.2400 0.0000 C 0 0 0 0 0 0 4.0600 -1.7400 0.0000 C 0 0 0 0 0 0 4.9300 -1.2400 0.0000 C 0 0 0 0 0 0 4.9300 -0.2500 0.0000 C 0 0 0 0 0 0 4.0700 0.2600 0.0000 C 0 0 0 0 0 0 4.0700 1.2600 0.0000 Cl 0 0 0 0 0 0 2.3300 -1.7400 0.0000 C 0 0 0 0 0 0 1.3400 -1.5700 0.0000 O 0 0 0 0 0 0 -2.2500 -0.6500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 26 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 26 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 25 2 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 18 24 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 M END > (3565) ST084436 > (3565) C19H15ClN4O2 > (3565) 366.806549072266 > (3565) > (3565) 45 > (3565) E > (3565) 7 > (3565) MyriaScreenII > (3565) http://myriascreen.com/ > (3565) c12ccccc1nc([nH]2)CNC(=O)c1conc1c1c(cccc1C)Cl > (3565) N-(benzimidazol-2-ylmethyl)[3-(6-chloro-2-methylphenyl)isoxazol-4-yl]carboxami de > (3565) 6 > (3565) 4 > (3565) 3 > (3565) -4.76176881790161 > (3565) 4.15781354904175 > (3565) 2 > (3565) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 1 0 0 0 0 0999 V2000 -0.8100 0.5900 0.0000 C 0 0 0 0 0 0 -1.3400 1.3100 0.0000 C 0 0 1 0 0 0 -1.8500 2.1800 0.0000 H 0 0 0 0 0 0 -0.8100 2.0400 0.0000 O 0 0 0 0 0 0 0.2700 2.0400 0.0000 C 0 0 1 0 0 0 0.1900 2.2800 0.0000 H 0 0 0 0 0 0 0.8300 1.3200 0.0000 C 0 0 2 0 0 0 0.8300 0.6700 0.0000 H 0 0 0 0 0 0 0.2700 0.5900 0.0000 C 0 0 0 0 0 0 1.3500 2.2300 0.0000 N 0 0 0 0 0 0 1.5600 3.1900 0.0000 C 0 0 0 0 0 0 1.0700 4.0400 0.0000 S 0 0 0 0 0 0 2.5300 3.2900 0.0000 O 0 0 0 0 0 0 2.9300 2.4000 0.0000 C 0 0 0 0 0 0 3.9100 2.4000 0.0000 C 0 0 0 0 0 0 4.4100 1.5500 0.0000 C 0 0 0 0 0 0 5.3900 1.5500 0.0000 C 0 0 0 0 0 0 5.8800 2.4000 0.0000 C 0 0 0 0 0 0 5.3900 3.2500 0.0000 C 0 0 0 0 0 0 4.4100 3.2500 0.0000 C 0 0 0 0 0 0 3.9200 0.7000 0.0000 Br 0 0 0 0 0 0 2.2000 1.7400 0.0000 N 0 0 0 0 0 0 0.2600 2.6300 0.0000 C 0 0 0 0 0 0 -1.3500 2.6300 0.0000 O 0 0 0 0 0 0 -1.2600 -0.1900 0.0000 O 0 0 0 0 0 0 2 1 1 0 1 9 1 0 1 25 2 0 2 3 1 1 2 4 1 0 2 24 1 0 5 4 1 0 5 6 1 1 5 7 1 0 5 23 1 0 7 8 1 6 7 9 1 0 7 10 1 0 10 11 1 0 10 22 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 22 2 0 15 16 1 0 15 20 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 23 24 1 0 M END > (3566) ST084442 > (3566) C14H11BrN2O4S > (3566) 383.222412109375 > (3566) > (3566) 45 > (3566) F > (3566) 7 > (3566) MyriaScreenII > (3566) http://myriascreen.com/ > (3566) C1([C@@H]2OC[C@@H]([C@H](C1)n1c(oc(n1)c1ccccc1Br)=S)O2)=O > (3566) (4S,5S,1R)-4-[5-(2-bromophenyl)-2-thioxo(1,3,4-oxadiazolin-3-yl)]-7,8-dioxabic yclo[3.2.1]octan-2-one > (3566) 6 > (3566) 4 > (3566) 1 > (3566) -3.65421938896179 > (3566) 0.769570589065552 > (3566) 4 > (3566) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 4.7600 0.7500 0.0000 C 0 0 0 0 0 0 4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 3.9000 2.2500 0.0000 F 0 0 0 0 0 0 2.1700 -1.7500 0.0000 O 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 N 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.7500 0.0000 N 0 0 0 0 0 0 -4.7600 -0.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 17 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 19 23 1 0 20 21 2 0 21 22 1 0 M END > (3567) ST084470 > (3567) C18H14FN3O > (3567) 307.327178955078 > (3567) > (3567) 45 > (3567) G > (3567) 7 > (3567) MyriaScreenII > (3567) http://myriascreen.com/ > (3567) c1cc(cc(c1)NC(=O)c1cccc(c1)F)c1nc(ccn1)C > (3567) (3-fluorophenyl)-N-[3-(4-methylpyrimidin-2-yl)phenyl]carboxamide > (3567) 4 > (3567) 4 > (3567) 2 > (3567) -4.38723468780518 > (3567) 3.49870181083679 > (3567) 1 > (3567) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.1700 -2.1600 0.0000 C 0 0 0 0 0 0 -0.2700 -1.1700 0.0000 S 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 -1.7500 -0.1000 0.0000 C 0 0 0 0 0 0 -2.7500 -0.1000 0.0000 O 0 0 0 0 0 0 -1.2500 0.7700 0.0000 N 0 0 0 0 0 0 -0.2500 0.7700 0.0000 C 0 0 0 0 0 0 0.2500 1.6400 0.0000 C 0 0 0 0 0 0 1.2500 1.6400 0.0000 C 0 0 0 0 0 0 1.7500 0.7700 0.0000 C 0 0 0 0 0 0 1.2500 -0.1000 0.0000 C 0 0 0 0 0 0 0.2500 -0.1000 0.0000 C 0 0 0 0 0 0 1.7500 2.5000 0.0000 O 0 0 0 0 0 0 2.7500 2.5000 0.0000 C 0 0 0 0 0 0 -1.7500 -1.8300 0.0000 C 0 0 0 0 0 0 -1.0800 -2.5700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 16 2 0 2 3 1 0 3 4 1 0 3 15 2 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 13 14 1 0 15 16 1 0 M END > (3568) ST084508 > (3568) C11H10N2O2S > (3568) 234.278686523438 > (3568) > (3568) 45 > (3568) H > (3568) 7 > (3568) MyriaScreenII > (3568) http://myriascreen.com/ > (3568) c1sc(cn1)C(=O)Nc1cc(ccc1)OC > (3568) N-(3-methoxyphenyl)-1,3-thiazol-5-ylcarboxamide > (3568) 4 > (3568) 4 > (3568) 2 > (3568) -3.28574633598328 > (3568) 1.22246479988098 > (3568) 2 > (3568) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 2.0000 -0.7700 0.0000 C 0 0 0 0 0 0 2.5000 -1.6400 0.0000 C 0 0 0 0 0 0 3.5000 -1.6400 0.0000 C 0 0 0 0 0 0 4.0000 -0.7700 0.0000 C 0 0 0 0 0 0 3.5000 0.1000 0.0000 C 0 0 0 0 0 0 2.5000 0.1000 0.0000 C 0 0 0 0 0 0 2.1900 1.0500 0.0000 N 0 0 0 0 0 0 3.0000 1.6400 0.0000 O 0 0 0 0 0 0 3.8100 1.0500 0.0000 N 0 0 0 0 0 0 1.0000 -0.7700 0.0000 N 0 0 0 0 0 0 0.5000 0.1000 0.0000 C 0 0 0 0 0 0 -0.5000 0.1000 0.0000 C 0 0 0 0 0 0 -1.0000 -0.7700 0.0000 O 0 0 0 0 0 0 -2.0000 -0.7700 0.0000 C 0 0 0 0 0 0 -2.5000 -1.6400 0.0000 C 0 0 0 0 0 0 -3.5000 -1.6400 0.0000 C 0 0 0 0 0 0 -4.0000 -0.7700 0.0000 C 0 0 0 0 0 0 -3.5000 0.1000 0.0000 C 0 0 0 0 0 0 -2.5000 0.1000 0.0000 C 0 0 0 0 0 0 1.0000 0.9600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 9 2 0 6 7 2 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (3569) ST084511 > (3569) C14H11N3O3 > (3569) 269.259765625 > (3569) > (3569) 45 > (3569) A > (3569) 8 > (3569) MyriaScreenII > (3569) http://myriascreen.com/ > (3569) c1(cccc2c1non2)NC(=O)COc1ccccc1 > (3569) N-benzo[2,3-c]1,2,5-oxadiazol-4-yl-2-phenoxyacetamide > (3569) 6 > (3569) 4 > (3569) 2 > (3569) -3.77819895744324 > (3569) 2.30206727981567 > (3569) 3 > (3569) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 4.2400 -1.0400 0.0000 C 0 0 0 0 0 0 4.7400 -0.1700 0.0000 C 0 0 0 0 0 0 4.2400 0.7000 0.0000 C 0 0 0 0 0 0 3.2400 0.7000 0.0000 C 0 0 0 0 0 0 2.7400 -0.1700 0.0000 C 0 0 0 0 0 0 3.2400 -1.0400 0.0000 C 0 0 0 0 0 0 1.7400 -0.1700 0.0000 C 0 0 0 0 0 0 1.2400 0.7000 0.0000 O 0 0 0 0 0 0 1.2400 -1.0400 0.0000 N 0 0 0 0 0 0 0.2400 -1.0300 0.0000 C 0 0 0 0 0 0 -0.3400 -0.2300 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5300 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5300 0.0000 C 0 0 0 0 0 0 -2.1600 -2.0300 0.0000 N 0 0 0 0 0 0 -0.3500 -1.8500 0.0000 S 0 0 0 0 0 0 -2.1600 -0.0300 0.0000 C 0 0 0 0 0 0 -2.2700 0.9600 0.0000 C 0 0 0 0 0 0 -3.2400 1.1700 0.0000 N 0 0 0 0 0 0 -3.7400 2.0300 0.0000 C 0 0 0 0 0 0 -4.7400 2.0300 0.0000 C 0 0 0 0 0 0 -3.7400 0.3000 0.0000 N 0 0 0 0 0 0 -3.0800 -0.4400 0.0000 C 0 0 0 0 0 0 -3.0800 -1.4400 0.0000 C 0 0 0 0 0 0 0.1600 0.6400 0.0000 C 0 0 0 0 0 0 -0.3400 1.5100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 24 1 0 12 13 2 0 12 16 1 0 13 14 1 0 13 15 1 0 16 17 2 0 16 22 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 22 2 0 22 23 1 0 24 25 3 0 M END > (3570) ST084515 > (3570) C18H17N5OS > (3570) 351.432067871094 > (3570) > (3570) 45 > (3570) B > (3570) 8 > (3570) MyriaScreenII > (3570) http://myriascreen.com/ > (3570) c1cccc(c1)C(Nc1c(c(c(s1)N)c1c(nn(c1)CC)C)C#N)=O > (3570) N-[5-amino-3-cyano-4-(1-ethyl-3-methylpyrazol-4-yl)(2-thienyl)]benzamide > (3570) 6 > (3570) 4 > (3570) 2 > (3570) -4.42169857025146 > (3570) 3.24465847015381 > (3570) 1 > (3570) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 2.0000 -0.7700 0.0000 C 0 0 0 0 0 0 2.5000 -1.6400 0.0000 C 0 0 0 0 0 0 3.5000 -1.6400 0.0000 C 0 0 0 0 0 0 4.0000 -0.7700 0.0000 C 0 0 0 0 0 0 3.5000 0.1000 0.0000 C 0 0 0 0 0 0 2.5000 0.1000 0.0000 C 0 0 0 0 0 0 2.1900 1.0500 0.0000 N 0 0 0 0 0 0 3.0000 1.6400 0.0000 O 0 0 0 0 0 0 3.8100 1.0500 0.0000 N 0 0 0 0 0 0 1.0000 -0.7700 0.0000 N 0 0 0 0 0 0 0.5000 0.1000 0.0000 C 0 0 0 0 0 0 -0.5000 0.1000 0.0000 C 0 0 0 0 0 0 -1.0000 -0.7700 0.0000 C 0 0 0 0 0 0 -2.0000 -0.7700 0.0000 C 0 0 0 0 0 0 -2.5000 0.1000 0.0000 C 0 0 0 0 0 0 -3.5000 0.1000 0.0000 C 0 0 0 0 0 0 -4.0000 -0.7700 0.0000 C 0 0 0 0 0 0 -3.5000 -1.6400 0.0000 C 0 0 0 0 0 0 -2.5000 -1.6400 0.0000 C 0 0 0 0 0 0 1.0000 0.9600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 9 2 0 6 7 2 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (3571) ST084519 > (3571) C15H13N3O2 > (3571) 267.287231445313 > (3571) > (3571) 45 > (3571) C > (3571) 8 > (3571) MyriaScreenII > (3571) http://myriascreen.com/ > (3571) c1(cccc2c1non2)NC(=O)CCc1ccccc1 > (3571) N-benzo[2,3-c]1,2,5-oxadiazol-4-yl-3-phenylpropanamide > (3571) 5 > (3571) 4 > (3571) 2 > (3571) -4.13252449035645 > (3571) 3.32887029647827 > (3571) 2 > (3571) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.4300 -0.9300 0.0000 C 0 0 0 0 0 0 -1.4300 0.0700 0.0000 C 0 0 0 0 0 0 -0.4700 0.3800 0.0000 C 0 0 0 0 0 0 0.0300 1.2400 0.0000 N 0 0 0 0 0 0 1.0200 1.2400 0.0000 C 0 0 0 0 0 0 1.5200 0.3800 0.0000 C 0 0 0 0 0 0 1.0200 -0.4900 0.0000 C 0 0 0 0 0 0 1.5200 -1.3600 0.0000 C 0 0 0 0 0 0 2.5200 -1.3600 0.0000 C 0 0 0 0 0 0 3.0200 -0.4900 0.0000 C 0 0 0 0 0 0 2.5200 0.3800 0.0000 C 0 0 0 0 0 0 3.0200 1.2400 0.0000 O 0 0 0 0 0 0 4.0200 1.2400 0.0000 C 0 0 0 0 0 0 1.5200 2.1100 0.0000 O 0 0 0 0 0 0 0.1100 -0.4300 0.0000 N 0 0 0 0 0 0 -0.4700 -1.2400 0.0000 N 0 0 0 0 0 0 0.0300 -2.1100 0.0000 C 0 0 0 0 0 0 -2.2900 0.5700 0.0000 C 0 0 0 0 0 0 -3.1600 0.0700 0.0000 C 0 0 0 0 0 0 -3.1600 -0.9300 0.0000 C 0 0 0 0 0 0 -4.0200 -1.4300 0.0000 C 0 0 0 0 0 0 -2.2900 -1.4300 0.0000 N 0 0 0 0 0 0 -2.2900 1.5700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 16 1 0 1 22 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 15 2 0 4 5 1 0 5 6 1 0 5 14 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 15 16 1 0 16 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 1 0 20 22 2 0 M END > (3572) ST084520 > (3572) C17H18N4O2 > (3572) 310.355682373047 > (3572) > (3572) 45 > (3572) D > (3572) 8 > (3572) MyriaScreenII > (3572) http://myriascreen.com/ > (3572) c12nc(cc(c1c(nn2C)NC(=O)c1c(cccc1)OC)C)C > (3572) (2-methoxyphenyl)-N-(1,4,6-trimethylpyrazolo[5,4-b]pyridin-3-yl)carboxamide > (3572) 6 > (3572) 4 > (3572) 2 > (3572) -4.48493337631226 > (3572) 3.51733732223511 > (3572) 2 > (3572) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.3900 0.8700 0.0000 C 0 0 0 0 0 0 -1.8900 0.0000 0.0000 C 0 0 0 0 0 0 -2.3900 -0.8700 0.0000 C 0 0 0 0 0 0 -3.3900 -0.8700 0.0000 C 0 0 0 0 0 0 -3.8900 0.0000 0.0000 C 0 0 0 0 0 0 -3.3900 0.8700 0.0000 C 0 0 0 0 0 0 -1.8900 -1.7300 0.0000 C 0 0 0 0 0 0 -2.3900 -2.6000 0.0000 O 0 0 0 0 0 0 -3.3900 -2.6000 0.0000 C 0 0 0 0 0 0 -0.8800 -1.7300 0.0000 O 0 0 0 0 0 0 -0.8900 0.0000 0.0000 N 0 0 0 0 0 0 -0.3900 0.8700 0.0000 C 0 0 0 0 0 0 0.6200 0.8700 0.0000 C 0 0 0 0 0 0 1.2000 1.6800 0.0000 C 0 0 0 0 0 0 2.1600 1.3700 0.0000 C 0 0 0 0 0 0 3.0200 1.8700 0.0000 Cl 0 0 0 0 0 0 2.1500 0.3700 0.0000 N 0 0 0 0 0 0 3.0200 -0.1300 0.0000 C 0 0 0 0 0 0 3.8900 0.3700 0.0000 C 0 0 0 0 0 0 1.2000 0.0600 0.0000 N 0 0 0 0 0 0 0.8400 2.6000 0.0000 Cl 0 0 0 0 0 0 -0.8900 1.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 11 1 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 1 0 7 10 2 0 8 9 1 0 11 12 1 0 12 13 1 0 12 22 2 0 13 14 1 0 13 20 2 0 14 15 2 0 14 21 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 20 1 0 18 19 1 0 M END > (3573) ST084549 > (3573) C14H13Cl2N3O3 > (3573) 342.181030273438 > (3573) > (3573) 45 > (3573) E > (3573) 8 > (3573) MyriaScreenII > (3573) http://myriascreen.com/ > (3573) c1c(c(ccc1)C(OC)=O)NC(=O)c1nn(c(c1Cl)Cl)CC > (3573) methyl 2-[(4,5-dichloro-1-ethylpyrazol-3-yl)carbonylamino]benzoate > (3573) 6 > (3573) 4 > (3573) 4 > (3573) -4.46872138977051 > (3573) 3.9840145111084 > (3573) 3 > (3573) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.5100 -0.4000 0.0000 C 0 0 0 0 0 0 -1.3700 -0.9000 0.0000 C 0 0 0 0 0 0 -2.2400 -0.4000 0.0000 C 0 0 0 0 0 0 -2.2400 0.6000 0.0000 C 0 0 0 0 0 0 -1.3700 1.1000 0.0000 C 0 0 0 0 0 0 -0.5100 0.6000 0.0000 C 0 0 0 0 0 0 0.3600 1.1000 0.0000 C 0 0 0 0 0 0 1.2200 0.6000 0.0000 N 0 0 0 0 0 0 2.0900 1.1000 0.0000 C 0 0 0 0 0 0 2.9600 0.6000 0.0000 C 0 0 0 0 0 0 3.8200 1.1000 0.0000 C 0 0 0 0 0 0 4.6900 0.6000 0.0000 N 0 0 0 0 0 0 4.6900 -0.4000 0.0000 C 0 0 0 0 0 0 3.8200 -0.9000 0.0000 C 0 0 0 0 0 0 2.9600 -0.4000 0.0000 N 0 0 0 0 0 0 2.0900 2.1000 0.0000 O 0 0 0 0 0 0 -3.1100 -0.9000 0.0000 N 0 0 0 0 0 0 -3.2100 -1.8900 0.0000 C 0 0 0 0 0 0 -4.1900 -2.1000 0.0000 C 0 0 0 0 0 0 -4.6900 -1.2400 0.0000 C 0 0 0 0 0 0 -4.0200 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 17 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 16 2 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 17 18 1 0 17 21 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (3574) ST084555 > (3574) C16H14N4O > (3574) 278.313507080078 > (3574) > (3574) 45 > (3574) F > (3574) 8 > (3574) MyriaScreenII > (3574) http://myriascreen.com/ > (3574) c1cc(ccc1CNC(=O)c1cnccn1)n1cccc1 > (3574) pyrazin-2-yl-N-[(4-pyrrolylphenyl)methyl]carboxamide > (3574) 5 > (3574) 4 > (3574) 2 > (3574) -4.00579452514648 > (3574) 2.47552275657654 > (3574) 1 > (3574) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.1500 0.8100 0.0000 C 0 0 0 0 0 0 -3.7300 0.0000 0.0000 C 0 0 0 0 0 0 -3.1500 -0.8100 0.0000 C 0 0 0 0 0 0 -3.6500 -1.6700 0.0000 C 0 0 0 0 0 0 -2.2000 -0.5000 0.0000 N 0 0 0 0 0 0 -2.2000 0.5000 0.0000 N 0 0 0 0 0 0 -1.3300 1.0000 0.0000 C 0 0 0 0 0 0 -0.4600 0.5000 0.0000 C 0 0 0 0 0 0 -0.4600 -0.5000 0.0000 O 0 0 0 0 0 0 0.4000 1.0000 0.0000 N 0 0 0 0 0 0 1.2700 0.5000 0.0000 C 0 0 0 0 0 0 2.1300 1.0000 0.0000 C 0 0 0 0 0 0 3.0000 0.5000 0.0000 C 0 0 0 0 0 0 3.8700 1.0000 0.0000 C 0 0 0 0 0 0 4.7300 0.5000 0.0000 C 0 0 0 0 0 0 4.7300 -0.5000 0.0000 C 0 0 0 0 0 0 3.8700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0000 -0.5000 0.0000 C 0 0 0 0 0 0 -4.7300 0.0000 0.0000 Cl 0 0 0 0 0 0 -3.6500 1.6700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (3575) ST084587 > (3575) C15H18ClN3O > (3575) 291.780242919922 > (3575) > (3575) 45 > (3575) G > (3575) 8 > (3575) MyriaScreenII > (3575) http://myriascreen.com/ > (3575) c1(c(c(nn1CC(NCCc1ccccc1)=O)C)Cl)C > (3575) 2-(4-chloro-3,5-dimethylpyrazolyl)-N-(2-phenylethyl)acetamide > (3575) 4 > (3575) 4 > (3575) 4 > (3575) -4.44456243515015 > (3575) 3.94089770317078 > (3575) 1 > (3575) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 2.6600 -0.5700 0.0000 C 0 0 0 0 0 0 3.5200 -0.0700 0.0000 C 0 0 0 0 0 0 3.5200 0.9300 0.0000 C 0 0 0 0 0 0 2.6600 1.4300 0.0000 C 0 0 0 0 0 0 1.7900 0.9300 0.0000 C 0 0 0 0 0 0 1.7900 -0.0700 0.0000 C 0 0 0 0 0 0 0.9300 -0.5700 0.0000 C 0 0 0 0 0 0 0.0600 -0.0700 0.0000 N 0 0 0 0 0 0 -0.8900 -0.3800 0.0000 C 0 0 0 0 0 0 -1.4800 0.4300 0.0000 C 0 0 0 0 0 0 -0.8900 1.2400 0.0000 C 0 0 0 0 0 0 -1.4000 2.1100 0.0000 C 0 0 0 0 0 0 0.0600 0.9200 0.0000 N 0 0 0 0 0 0 -1.3900 -1.2500 0.0000 N 0 0 0 0 0 0 -2.3900 -1.2500 0.0000 C 0 0 0 0 0 0 -2.8900 -0.3800 0.0000 C 0 0 0 0 0 0 -3.8900 -0.3900 0.0000 C 0 0 0 0 0 0 -4.3900 0.4900 0.0000 N 0 0 0 0 0 0 -3.8900 1.3500 0.0000 C 0 0 0 0 0 0 -2.8900 1.3500 0.0000 C 0 0 0 0 0 0 -2.3900 0.4900 0.0000 C 0 0 0 0 0 0 -2.8900 -2.1100 0.0000 O 0 0 0 0 0 0 0.9300 1.4300 0.0000 Cl 0 0 0 0 0 0 4.3900 1.4300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 24 1 0 4 5 2 0 5 6 1 0 5 23 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 1 0 11 13 2 0 14 15 1 0 15 16 1 0 15 22 2 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (3576) ST084637 > (3576) C17H14Cl2N4O > (3576) 361.229919433594 > (3576) > (3576) 45 > (3576) H > (3576) 8 > (3576) MyriaScreenII > (3576) http://myriascreen.com/ > (3576) c1c(c(cc(c1)Cl)Cl)Cn1c(cc(n1)C)NC(=O)c1cnccc1 > (3576) N-{1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-5-yl}-3-pyridylcarboxamide > (3576) 5 > (3576) 4 > (3576) 3 > (3576) -4.73414945602417 > (3576) 4.1019434928894 > (3576) 1 > (3576) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.7100 0.4000 0.0000 C 0 0 0 0 0 0 -3.3000 -0.4100 0.0000 C 0 0 0 0 0 0 -2.7100 -1.2200 0.0000 C 0 0 0 0 0 0 -3.2100 -2.0900 0.0000 C 0 0 0 0 0 0 -1.7600 -0.9100 0.0000 N 0 0 0 0 0 0 -1.7600 0.0900 0.0000 N 0 0 0 0 0 0 -0.9000 0.5900 0.0000 C 0 0 0 0 0 0 -0.0300 0.0900 0.0000 C 0 0 0 0 0 0 -0.0300 -0.9100 0.0000 O 0 0 0 0 0 0 0.8400 0.5900 0.0000 N 0 0 0 0 0 0 1.7000 0.0900 0.0000 C 0 0 0 0 0 0 2.5700 0.5900 0.0000 C 0 0 0 0 0 0 2.5700 1.5900 0.0000 C 0 0 0 0 0 0 3.4300 2.0900 0.0000 C 0 0 0 0 0 0 4.3000 1.5900 0.0000 C 0 0 0 0 0 0 4.3000 0.5900 0.0000 C 0 0 0 0 0 0 3.4300 0.0900 0.0000 C 0 0 0 0 0 0 1.7000 2.0900 0.0000 F 0 0 0 0 0 0 -4.3000 -0.4100 0.0000 Cl 0 0 0 0 0 0 -3.2100 1.2600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 18 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (3577) ST084661 > (3577) C14H15ClFN3O > (3577) 295.743835449219 > (3577) > (3577) 45 > (3577) A > (3577) 9 > (3577) MyriaScreenII > (3577) http://myriascreen.com/ > (3577) c1(c(c(nn1CC(NCc1ccccc1F)=O)C)Cl)C > (3577) 2-(4-chloro-3,5-dimethylpyrazolyl)-N-[(2-fluorophenyl)methyl]acetamide > (3577) 4 > (3577) 4 > (3577) 4 > (3577) -4.28992652893066 > (3577) 3.67204332351685 > (3577) 1 > (3577) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 1 0 0 0 0 0999 V2000 -0.6600 0.6600 0.0000 C 0 0 2 0 0 0 -0.7700 1.3000 0.0000 H 0 0 0 0 0 0 -0.5200 -0.3600 0.0000 C 0 0 1 0 0 0 -0.4300 -1.0000 0.0000 H 0 0 0 0 0 0 0.3400 -0.8300 0.0000 C 0 0 0 0 0 0 0.3400 -1.8400 0.0000 C 0 0 0 0 0 0 -0.5200 -2.3500 0.0000 C 0 0 0 0 0 0 1.2300 -2.3100 0.0000 C 0 0 0 0 0 0 2.0900 -1.8000 0.0000 C 0 0 0 0 0 0 2.0900 -0.7800 0.0000 C 0 0 0 0 0 0 1.1900 -0.3000 0.0000 C 0 0 0 0 0 0 -1.4000 -0.7800 0.0000 N 0 0 0 0 0 0 -2.0900 -0.0700 0.0000 C 0 0 0 0 0 0 -1.6500 0.7900 0.0000 C 0 0 0 0 0 0 0.0300 1.3800 0.0000 C 0 0 0 0 0 0 -0.2600 2.3500 0.0000 O 0 0 0 0 0 0 0.9800 1.0800 0.0000 O 0 0 0 0 0 0 1.7100 1.7600 0.0000 C 0 0 0 0 0 0 1 2 1 6 1 3 1 0 1 14 1 0 1 15 1 0 3 4 1 6 3 5 1 0 3 12 1 0 5 6 1 0 5 11 2 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 13 14 1 0 15 16 2 0 15 17 1 0 17 18 1 0 M END > (3578) ST084688 > (3578) C13H17NO2 > (3578) 219.28352355957 > (3578) HOOCCOOH > (3578) 45 > (3578) B > (3578) 9 > (3578) MyriaScreenII > (3578) http://myriascreen.com/ > (3578) C([C@H]1[C@@H](c2c(C)cccc2)NCC1)(=O)OC > (3578) methyl (2S,3R)-2-(2-methylphenyl)pyrrolidine-3-carboxylate > (3578) 3 > (3578) 4 > (3578) 1 > (3578) -3.7997031211853 > (3578) 2.89724373817444 > (3578) 2 > (3578) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 1.6700 1.6900 0.0000 C 0 0 0 0 0 0 3.3500 1.6900 0.0000 C 0 0 0 0 0 0 3.3500 0.7300 0.0000 C 0 0 0 0 0 0 4.2000 0.2400 0.0000 C 0 0 0 0 0 0 2.5000 0.2400 0.0000 N 0 0 0 0 0 0 2.5000 -0.7100 0.0000 C 0 0 0 0 0 0 1.6700 0.7300 0.0000 C 0 0 0 0 0 0 0.8300 0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -0.7300 0.0000 N 0 0 0 0 0 0 -0.0100 -1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 -1.2100 0.0000 O 0 0 0 0 0 0 -0.8400 0.2400 0.0000 N 0 0 0 0 0 0 -1.6800 0.7300 0.0000 C 0 0 0 0 0 0 -2.5200 0.2400 0.0000 C 0 0 0 0 0 0 -3.3600 0.7300 0.0000 C 0 0 0 0 0 0 -3.3600 1.6900 0.0000 C 0 0 0 0 0 0 -2.5200 2.1800 0.0000 C 0 0 0 0 0 0 -1.6800 1.6900 0.0000 C 0 0 0 0 0 0 -4.2000 2.1800 0.0000 F 0 0 0 0 0 0 -0.0100 -2.1800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 21 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (3579) ST084743 > (3579) C15H16FN3O2 > (3579) 289.309448242188 > (3579) > (3579) 45 > (3579) C > (3579) 9 > (3579) MyriaScreenII > (3579) http://myriascreen.com/ > (3579) c1c(n(c(c1)C)C)CNC(C(Nc1ccc(cc1)F)=O)=O > (3579) N-[(1,5-dimethylpyrrol-2-yl)methyl]-N'-(4-fluorophenyl)ethane-1,2-diamide > (3579) 5 > (3579) 4 > (3579) 3 > (3579) -4.00520801544189 > (3579) 3.01700735092163 > (3579) 2 > (3579) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 1.2400 0.0000 0.0000 C 0 0 0 0 0 0 1.2400 -0.9900 0.0000 C 0 0 0 0 0 0 0.3800 -1.4900 0.0000 C 0 0 0 0 0 0 -0.4800 -0.9900 0.0000 C 0 0 0 0 0 0 -0.4800 0.0000 0.0000 C 0 0 0 0 0 0 0.3800 0.5000 0.0000 C 0 0 0 0 0 0 -1.3500 0.5000 0.0000 C 0 0 0 0 0 0 -1.3500 1.4900 0.0000 N 0 0 0 0 0 0 -1.3500 -1.4900 0.0000 C 0 0 0 0 0 0 -2.2100 -0.9900 0.0000 N 0 0 0 0 0 0 2.1000 -1.4900 0.0000 O 0 0 0 0 0 0 2.2100 0.4500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 3 0 9 10 3 0 M END > (3580) ST084747 > (3580) C8H5N3O > (3580) 159.147323608398 > (3580) > (3580) 45 > (3580) D > (3580) 9 > (3580) MyriaScreenII > (3580) http://myriascreen.com/ > (3580) c1(c(cc(c(c1)C#N)C#N)O)N > (3580) 4-amino-5-hydroxybenzene-1,2-dicarbonitrile > (3580) 4 > (3580) 4 > (3580) 1 > (3580) -2.3946738243103 > (3580) -0.203861400485039 > (3580) 1 > (3580) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.9200 0.8400 0.0000 C 0 0 0 0 0 0 -1.2200 1.7900 0.0000 C 0 0 0 0 0 0 -2.2200 1.7900 0.0000 C 0 0 0 0 0 0 -2.7200 2.6600 0.0000 C 0 0 0 0 0 0 -2.5300 0.8400 0.0000 N 0 0 0 0 0 0 -3.4000 0.3400 0.0000 C 0 0 0 0 0 0 -3.4000 -0.6600 0.0000 C 0 0 0 0 0 0 -4.2700 -1.1600 0.0000 C 0 0 0 0 0 0 -4.2700 -2.1600 0.0000 C 0 0 0 0 0 0 -3.4000 -2.6600 0.0000 C 0 0 0 0 0 0 -2.5300 -2.1600 0.0000 C 0 0 0 0 0 0 -2.5300 -1.1600 0.0000 C 0 0 0 0 0 0 -1.7200 0.2500 0.0000 N 0 0 0 0 0 0 -0.0500 0.3400 0.0000 N 0 0 0 0 0 0 0.8200 0.8400 0.0000 C 0 0 0 0 0 0 1.6800 0.3400 0.0000 C 0 0 0 0 0 0 1.6800 -0.6600 0.0000 N 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.0100 -0.7500 0.0000 C 0 0 0 0 0 0 1.1800 -2.2000 0.0000 C 0 0 0 0 0 0 2.1800 -2.2000 0.0000 C 0 0 0 0 0 0 2.6800 -3.0600 0.0000 C 0 0 0 0 0 0 2.4900 -1.2500 0.0000 N 0 0 0 0 0 0 0.6800 -3.0600 0.0000 Cl 0 0 0 0 0 0 0.8200 1.8400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 15 16 1 0 15 25 2 0 16 17 1 0 17 18 1 0 17 23 1 0 18 19 1 0 18 20 2 0 20 21 1 0 20 24 1 0 21 22 1 0 21 23 2 0 M END > (3581) ST084788 > (3581) C18H20ClN5O > (3581) 357.842590332031 > (3581) > (3581) 45 > (3581) E > (3581) 9 > (3581) MyriaScreenII > (3581) http://myriascreen.com/ > (3581) c1(cc(n(n1)Cc1ccccc1)C)NC(Cn1c(c(c(n1)C)Cl)C)=O > (3581) 2-(4-chloro-3,5-dimethylpyrazolyl)-N-[5-methyl-1-benzylpyrazol-3-yl]acetamide > (3581) 6 > (3581) 4 > (3581) 3 > (3581) -4.92814207077026 > (3581) 4.51457691192627 > (3581) 1 > (3581) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.4700 -1.4100 0.0000 O 0 0 0 0 0 0 1.4700 -1.4100 0.0000 C 0 0 0 0 0 0 1.7800 -0.4600 0.0000 C 0 0 0 0 0 0 0.9700 0.1300 0.0000 C 0 0 0 0 0 0 0.1600 -0.4600 0.0000 C 0 0 0 0 0 0 -0.7900 -0.1500 0.0000 C 0 0 0 0 0 0 -1.0000 0.8300 0.0000 C 0 0 0 0 0 0 -1.9500 1.1400 0.0000 C 0 0 0 0 0 0 -2.6900 0.4700 0.0000 C 0 0 0 0 0 0 -2.4800 -0.5100 0.0000 C 0 0 0 0 0 0 -1.5300 -0.8200 0.0000 C 0 0 0 0 0 0 0.9600 1.1300 0.0000 C 0 0 0 0 0 0 1.8300 1.6400 0.0000 O 0 0 0 0 0 0 1.8300 2.6300 0.0000 C 0 0 0 0 0 0 2.6900 3.1300 0.0000 C 0 0 0 0 0 0 0.0900 1.6300 0.0000 O 0 0 0 0 0 0 2.0500 -2.2200 0.0000 C 0 0 0 0 0 0 1.6400 -3.1300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 17 1 0 3 4 1 0 4 5 2 0 4 12 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 1 0 17 18 1 0 M END > (3582) ST084810 > (3582) C14H15NO3 > (3582) 245.278045654297 > (3582) HCL > (3582) 45 > (3582) F > (3582) 9 > (3582) MyriaScreenII > (3582) http://myriascreen.com/ > (3582) o1c(c(C(OCC)=O)cc1CN)c1ccccc1 > (3582) ethyl 5-(aminomethyl)-2-phenylfuran-3-carboxylate > (3582) 4 > (3582) 4 > (3582) 4 > (3582) -3.90310478210449 > (3582) 3.02219367027283 > (3582) 3 > (3582) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.4500 0.8000 0.0000 N 0 0 0 0 0 0 -1.4500 0.8000 0.0000 C 0 0 0 0 0 0 -1.1400 1.7500 0.0000 C 0 0 0 0 0 0 -1.9500 2.3400 0.0000 C 0 0 0 0 0 0 -2.7600 1.7500 0.0000 C 0 0 0 0 0 0 -3.7000 2.0600 0.0000 C 0 0 0 0 0 0 -0.8600 -0.0100 0.0000 C 0 0 0 0 0 0 0.1300 0.0900 0.0000 N 0 0 0 0 0 0 0.7200 -0.7200 0.0000 C 0 0 0 0 0 0 1.7200 -0.6100 0.0000 C 0 0 0 0 0 0 2.3000 -1.4300 0.0000 C 0 0 0 0 0 0 1.8900 -2.3400 0.0000 F 0 0 0 0 0 0 3.2900 -1.3200 0.0000 C 0 0 0 0 0 0 3.7000 -0.4100 0.0000 C 0 0 0 0 0 0 3.1100 0.4000 0.0000 C 0 0 0 0 0 0 2.1200 0.3000 0.0000 C 0 0 0 0 0 0 1.5300 1.1000 0.0000 F 0 0 0 0 0 0 0.3100 -1.6300 0.0000 O 0 0 0 0 0 0 -3.0400 -0.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 18 2 0 10 11 2 0 10 16 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (3583) ST084887 > (3583) C14H14F2N2O > (3583) 264.274841308594 > (3583) > (3583) 45 > (3583) G > (3583) 9 > (3583) MyriaScreenII > (3583) http://myriascreen.com/ > (3583) n1(c(ccc1C)CNC(c1c(F)cccc1F)=O)C > (3583) (2,6-difluorophenyl)-N-[(1,5-dimethylpyrrol-2-yl)methyl]carboxamide > (3583) 3 > (3583) 4 > (3583) 2 > (3583) -4.25094270706177 > (3583) 3.92299675941467 > (3583) 1 > (3583) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.4100 -0.4000 0.0000 C 0 0 0 0 0 0 -2.0000 0.4100 0.0000 C 0 0 0 0 0 0 -1.4100 1.2200 0.0000 C 0 0 0 0 0 0 -1.9100 2.0900 0.0000 C 0 0 0 0 0 0 -2.9100 2.0900 0.0000 N 0 0 0 0 0 0 -0.4600 0.9100 0.0000 C 0 0 0 0 0 0 -0.4600 -0.0900 0.0000 N 0 0 0 0 0 0 0.4000 -0.5900 0.0000 C 0 0 0 0 0 0 1.2700 -0.0900 0.0000 C 0 0 0 0 0 0 2.1400 -0.5900 0.0000 C 0 0 0 0 0 0 3.0000 -0.0900 0.0000 C 0 0 0 0 0 0 3.0000 0.9100 0.0000 C 0 0 0 0 0 0 2.1400 1.4100 0.0000 C 0 0 0 0 0 0 1.2700 0.9100 0.0000 C 0 0 0 0 0 0 2.1400 -1.5900 0.0000 O 0 0 0 0 0 0 3.0000 -2.0900 0.0000 C 0 0 0 0 0 0 0.4000 1.4100 0.0000 N 0 0 0 0 0 0 -3.0000 0.4100 0.0000 C 0 0 0 0 0 0 -1.9100 -1.2600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 19 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 6 2 0 4 5 3 0 6 7 1 0 6 17 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 M END > (3584) ST084892 > (3584) C15H17N3O > (3584) 255.319595336914 > (3584) > (3584) 45 > (3584) H > (3584) 9 > (3584) MyriaScreenII > (3584) http://myriascreen.com/ > (3584) c1(c(c(c(n1Cc1c(cccc1)OC)N)C#N)C)C > (3584) 2-amino-1-[(2-methoxyphenyl)methyl]-4,5-dimethylpyrrole-3-carbonitrile > (3584) 4 > (3584) 4 > (3584) 3 > (3584) -4.37685441970825 > (3584) 4.22423505783081 > (3584) 1 > (3584) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.0000 -1.0800 0.0000 C 0 0 0 0 0 0 -1.0000 -0.0800 0.0000 C 0 0 0 0 0 0 -0.0400 0.2300 0.0000 C 0 0 0 0 0 0 0.5300 -0.5700 0.0000 N 0 0 0 0 0 0 -0.0400 -1.3900 0.0000 N 0 0 0 0 0 0 0.2700 -2.3400 0.0000 C 0 0 0 0 0 0 0.2900 1.1900 0.0000 N 0 0 0 0 0 0 1.2900 1.3900 0.0000 C 0 0 0 0 0 0 1.9500 0.6300 0.0000 C 0 0 0 0 0 0 2.9300 0.8100 0.0000 C 0 0 0 0 0 0 3.2600 1.7400 0.0000 F 0 0 0 0 0 0 3.5800 0.0600 0.0000 C 0 0 0 0 0 0 3.2400 -0.8800 0.0000 C 0 0 0 0 0 0 2.2700 -1.0500 0.0000 C 0 0 0 0 0 0 1.6200 -0.3200 0.0000 C 0 0 0 0 0 0 1.6000 2.3400 0.0000 O 0 0 0 0 0 0 -1.8400 0.4300 0.0000 C 0 0 0 0 0 0 -2.7100 -0.0800 0.0000 C 0 0 0 0 0 0 -2.7100 -1.1000 0.0000 C 0 0 0 0 0 0 -1.8400 -1.5900 0.0000 N 0 0 0 0 0 0 -3.5800 -1.6300 0.0000 C 0 0 0 0 0 0 -1.8400 1.4300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 9 15 2 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 19 21 1 0 M END > (3585) ST084914 > (3585) C16H15FN4O > (3585) 298.319854736328 > (3585) > (3585) 45 > (3585) A > (3585) 10 > (3585) MyriaScreenII > (3585) http://myriascreen.com/ > (3585) c12c(c(NC(c3c(F)cccc3)=O)nn1C)c(C)cc(n2)C > (3585) (2-fluorophenyl)-N-(1,4,6-trimethylpyrazolo[5,4-b]pyridin-3-yl)carboxamide > (3585) 5 > (3585) 4 > (3585) 1 > (3585) -4.37664604187012 > (3585) 3.49249958992004 > (3585) 1 > (3585) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.5800 -0.9900 0.0000 C 0 0 0 0 0 0 0.0600 -0.1300 0.0000 C 0 0 0 0 0 0 -0.8900 -0.3500 0.0000 C 0 0 0 0 0 0 -0.9700 -1.3500 0.0000 C 0 0 0 0 0 0 -1.8700 -1.8100 0.0000 N 0 0 0 0 0 0 -2.7000 -1.2300 0.0000 C 0 0 0 0 0 0 -2.6200 -0.2300 0.0000 C 0 0 0 0 0 0 -1.7100 0.2000 0.0000 C 0 0 0 0 0 0 -1.6600 1.2100 0.0000 C 0 0 0 0 0 0 -2.5100 1.7400 0.0000 O 0 0 0 0 0 0 -3.3700 1.2500 0.0000 C 0 0 0 0 0 0 -3.6300 -1.6700 0.0000 C 0 0 0 0 0 0 -0.0600 -1.7400 0.0000 S 0 0 0 0 0 0 0.4700 0.8000 0.0000 N 0 0 0 0 0 0 1.4900 0.9100 0.0000 C 0 0 0 0 0 0 2.0700 0.0700 0.0000 C 0 0 0 0 0 0 1.6200 -0.8300 0.0000 C 0 0 0 0 0 0 2.2100 -1.6400 0.0000 C 0 0 0 0 0 0 3.1900 -1.5500 0.0000 C 0 0 0 0 0 0 3.6100 -0.6800 0.0000 C 0 0 0 0 0 0 3.0500 0.1600 0.0000 C 0 0 0 0 0 0 1.8900 1.8100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 13 1 0 2 3 1 0 2 14 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 13 1 0 5 6 2 0 6 7 1 0 6 12 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 14 15 1 0 15 16 1 0 15 22 2 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (3586) ST084916 > (3586) C17H16N2O2S > (3586) 312.392333984375 > (3586) > (3586) 45 > (3586) B > (3586) 10 > (3586) MyriaScreenII > (3586) http://myriascreen.com/ > (3586) c1c(c2c(cc(nc2s1)C)COC)NC(=O)c1ccccc1 > (3586) N-[4-(methoxymethyl)-6-methylthiopheno[2,3-b]pyridin-3-yl]benzamide > (3586) 4 > (3586) 4 > (3586) 2 > (3586) -4.53806161880493 > (3586) 3.68726181983948 > (3586) 2 > (3586) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.5300 0.1800 0.0000 C 0 0 0 0 0 0 0.0600 -0.6300 0.0000 O 0 0 0 0 0 0 1.0100 -0.3200 0.0000 C 0 0 0 0 0 0 1.0100 0.6800 0.0000 C 0 0 0 0 0 0 0.0600 0.9900 0.0000 C 0 0 0 0 0 0 1.8100 -0.9100 0.0000 C 0 0 0 0 0 0 1.7100 -1.9100 0.0000 O 0 0 0 0 0 0 2.7300 -0.5000 0.0000 O 0 0 0 0 0 0 3.5400 -1.0900 0.0000 C 0 0 0 0 0 0 -1.5300 0.1800 0.0000 C 0 0 0 0 0 0 -2.0300 -0.6800 0.0000 C 0 0 0 0 0 0 -3.0300 -0.6800 0.0000 C 0 0 0 0 0 0 -3.5300 0.1800 0.0000 C 0 0 0 0 0 0 -3.0300 1.0400 0.0000 C 0 0 0 0 0 0 -2.0300 1.0500 0.0000 C 0 0 0 0 0 0 -3.5400 1.9100 0.0000 N 0 0 0 0 0 0 -1.5300 -1.5500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 10 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 2 0 6 8 1 0 8 9 1 0 10 11 1 0 10 15 2 0 11 12 2 0 11 17 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 M END > (3587) ST084952 > (3587) C12H10ClNO3 > (3587) 251.669036865234 > (3587) > (3587) 45 > (3587) C > (3587) 10 > (3587) MyriaScreenII > (3587) http://myriascreen.com/ > (3587) c1(oc(C(=O)OC)cc1)c1c(ccc(c1)N)Cl > (3587) methyl 5-(3-amino-6-chlorophenyl)furan-2-carboxylate > (3587) 4 > (3587) 4 > (3587) 3 > (3587) -3.79995942115784 > (3587) 2.92133808135986 > (3587) 3 > (3587) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.1400 -0.0300 0.0000 C 0 0 0 0 0 0 -1.1400 -0.3000 0.0000 C 0 0 0 0 0 0 -1.8300 0.4200 0.0000 C 0 0 0 0 0 0 -2.8100 0.1700 0.0000 C 0 0 0 0 0 0 -3.0800 -0.8000 0.0000 C 0 0 0 0 0 0 -2.3800 -1.5300 0.0000 C 0 0 0 0 0 0 -1.4000 -1.2600 0.0000 C 0 0 0 0 0 0 -4.0800 -1.0300 0.0000 N 0 0 0 0 0 0 0.1200 0.9600 0.0000 O 0 0 0 0 0 0 0.5900 -0.7500 0.0000 O 0 0 0 0 0 0 1.5500 -0.4800 0.0000 C 0 0 0 0 0 0 2.2700 -1.2000 0.0000 C 0 0 0 0 0 0 3.2300 -0.9300 0.0000 C 0 0 0 0 0 0 4.0800 -0.8100 0.0000 C 0 0 0 0 0 0 3.9100 -1.6900 0.0000 C 0 0 0 0 0 0 3.5100 0.0500 0.0000 N 0 0 0 0 0 0 2.8000 0.7600 0.0000 C 0 0 0 0 0 0 2.2900 1.6900 0.0000 C 0 0 0 0 0 0 1.8200 0.5000 0.0000 C 0 0 0 0 0 0 3.4200 1.3500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 10 11 1 0 11 12 1 0 11 19 1 0 12 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 M END > (3588) ST084960 > (3588) C16H24N2O2 > (3588) 276.378845214844 > (3588) > (3588) 45 > (3588) D > (3588) 10 > (3588) MyriaScreenII > (3588) http://myriascreen.com/ > (3588) C(OC1CC(C)(C)NC(C1)(C)C)(c1ccc(N)cc1)=O > (3588) 2,2,6,6-tetramethyl-4-piperidyl 4-aminobenzoate > (3588) 4 > (3588) 4 > (3588) 2 > (3588) -4.22691249847412 > (3588) 3.73198270797729 > (3588) 2 > (3588) 3 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -0.0800 -0.6700 0.0000 S 0 0 0 0 0 0 0.7300 -0.0800 0.0000 C 0 0 0 0 0 0 0.4200 0.8700 0.0000 C 0 0 0 0 0 0 -0.5800 0.8700 0.0000 C 0 0 0 0 0 0 -0.8900 -0.0800 0.0000 C 0 0 0 0 0 0 -1.8400 -0.3900 0.0000 C 0 0 0 0 0 0 -2.5800 0.2700 0.0000 O 0 0 0 0 0 0 -2.0500 -1.3700 0.0000 O 0 0 0 0 0 0 -3.0000 -1.6800 0.0000 C 0 0 0 0 0 0 1.0100 1.6800 0.0000 S 0 0 0 0 0 0 2.0000 1.5800 0.0000 C 0 0 0 0 0 0 3.0000 1.4800 0.0000 N 0 0 0 0 0 0 1.6800 -0.3900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 13 1 0 3 4 1 0 3 10 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 10 11 1 0 11 12 3 0 M END > (3589) ST084971 > (3589) C7H6N2O2S2 > (3589) 214.268920898438 > (3589) > (3589) 45 > (3589) E > (3589) 10 > (3589) MyriaScreenII > (3589) http://myriascreen.com/ > (3589) s1c(c(SC#N)cc1C(=O)OC)N > (3589) methyl 5-amino-4-cyanothiothiophene-2-carboxylate > (3589) 4 > (3589) 4 > (3589) 3 > (3589) -3.01585030555725 > (3589) 1.03147077560425 > (3589) 2 > (3589) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 29 0 0 0 0 0 0 0 0999 V2000 -3.6300 0.2700 0.0000 C 0 0 0 0 0 0 -4.1400 -0.5900 0.0000 C 0 0 0 0 0 0 -2.6400 0.2700 0.0000 N 0 0 0 0 0 0 -1.6400 0.2700 0.0000 C 0 0 0 0 0 0 -1.6400 1.2700 0.0000 C 0 0 0 0 0 0 -0.7700 1.7700 0.0000 O 0 0 0 0 0 0 -2.5000 1.7700 0.0000 O 0 0 0 0 0 0 -2.5000 2.7700 0.0000 C 0 0 0 0 0 0 -3.3700 3.2700 0.0000 C 0 0 0 0 0 0 -1.6400 -0.7300 0.0000 C 0 0 0 0 0 0 -2.1400 -1.5900 0.0000 F 0 0 0 0 0 0 -2.5000 -1.2300 0.0000 F 0 0 0 0 0 0 -0.7700 -1.2300 0.0000 F 0 0 0 0 0 0 -0.6400 0.2700 0.0000 O 0 0 0 0 0 0 -0.1400 -0.5900 0.0000 C 0 0 0 0 0 0 0.8600 -0.5900 0.0000 C 0 0 0 0 0 0 1.6100 0.0800 0.0000 C 0 0 0 0 0 0 2.4800 -0.4200 0.0000 O 0 0 0 0 0 0 2.2700 -1.4000 0.0000 C 0 0 0 0 0 0 2.2700 -2.4000 0.0000 C 0 0 0 0 0 0 3.1300 -2.9000 0.0000 F 0 0 0 0 0 0 1.4000 -2.9000 0.0000 F 0 0 0 0 0 0 1.7700 -3.2700 0.0000 F 0 0 0 0 0 0 3.2700 -1.4000 0.0000 C 0 0 0 0 0 0 3.7700 -0.5400 0.0000 F 0 0 0 0 0 0 3.7700 -2.2700 0.0000 F 0 0 0 0 0 0 4.1400 -1.9000 0.0000 F 0 0 0 0 0 0 1.2700 -1.5100 0.0000 O 0 0 0 0 0 0 -4.1400 1.1400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 29 2 0 3 4 1 0 4 5 1 0 4 10 1 0 4 14 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 12 1 0 10 13 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 28 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 24 1 0 19 28 1 0 20 21 1 0 20 22 1 0 20 23 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > (3590) ST084984 > (3590) C13H14F9NO6 > (3590) 451.242919921875 > (3590) > (3590) 45 > (3590) F > (3590) 10 > (3590) MyriaScreenII > (3590) http://myriascreen.com/ > (3590) C(=O)(C)NC(C(OCC)=O)(C(F)(F)F)OCC1COC(O1)(C(F)(F)F)C(F)(F)F > (3590) ethyl 2-(acetylamino)-2-{[2,2-bis(trifluoromethyl)(1,3-dioxolan-4-yl)]methoxy} -3,3,3-trifluoropropanoate > (3590) 7 > (3590) 4 > (3590) 7 > (3590) -3.24509167671204 > (3590) -0.040591049939394 > (3590) 6 > (3590) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -4.0300 0.0600 0.0000 C 0 0 0 0 0 0 -4.0300 1.0600 0.0000 C 0 0 0 0 0 0 -3.1700 1.5600 0.0000 C 0 0 0 0 0 0 -2.3100 1.0600 0.0000 C 0 0 0 0 0 0 -2.3000 0.0600 0.0000 C 0 0 0 0 0 0 -3.1700 -0.4400 0.0000 C 0 0 0 0 0 0 -1.4300 -0.4400 0.0000 N 0 0 0 0 0 0 -0.5300 -0.0300 0.0000 C 0 0 0 0 0 0 0.4300 0.2400 0.0000 C 0 0 0 0 0 0 1.1500 -0.4600 0.0000 O 0 0 0 0 0 0 2.1100 -0.2000 0.0000 C 0 0 0 0 0 0 2.8200 -0.9000 0.0000 C 0 0 0 0 0 0 3.7800 -0.6400 0.0000 C 0 0 0 0 0 0 4.0300 0.3400 0.0000 C 0 0 0 0 0 0 3.3100 1.0400 0.0000 C 0 0 0 0 0 0 2.3600 0.7700 0.0000 C 0 0 0 0 0 0 3.5600 2.0100 0.0000 C 0 0 0 0 0 0 2.5700 -1.8700 0.0000 C 0 0 0 0 0 0 3.2800 -2.5700 0.0000 C 0 0 0 0 0 0 1.6000 -2.1300 0.0000 C 0 0 0 0 0 0 0.1500 -0.7700 0.0000 N 0 0 0 0 0 0 -0.3600 -1.6400 0.0000 N 0 0 0 0 0 0 -1.3300 -1.4300 0.0000 C 0 0 0 0 0 0 -2.0800 -2.1000 0.0000 C 0 0 0 0 0 0 -1.4400 1.5700 0.0000 C 0 0 0 0 0 0 -1.4400 2.5700 0.0000 O 0 0 0 0 0 0 -0.5700 1.0700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 25 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 23 1 0 8 9 1 0 8 21 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 18 19 1 0 18 20 1 0 21 22 1 0 22 23 2 0 23 24 1 0 25 26 2 0 25 27 1 0 M END > (3591) ST084992 > (3591) C21H23N3O3 > (3591) 365.432037353516 > (3591) > (3591) 45 > (3591) G > (3591) 10 > (3591) MyriaScreenII > (3591) http://myriascreen.com/ > (3591) c1ccc(c(n2c(nnc2C)COc2c(ccc(c2)C)C(C)C)c1)C(=O)O > (3591) 2-(3-methyl-5-{[5-methyl-2-(methylethyl)phenoxy]methyl}-1,2,4-triazol-4-yl)ben zoic acid > (3591) 6 > (3591) 3 > (3591) 6 > (3591) -5.4298677444458 > (3591) 6.15448999404907 > (3591) 3 > (3591) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -4.3200 0.7500 0.0000 C 0 0 0 0 0 0 -4.3200 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2500 0.0000 C 0 0 0 0 0 0 -2.5900 0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2600 0.0000 C 0 0 0 0 0 0 -1.7200 1.2500 0.0000 C 0 0 0 0 0 0 -0.8500 0.7500 0.0000 O 0 0 0 0 0 0 -1.7200 2.2500 0.0000 O 0 0 0 0 0 0 -1.7200 -0.7600 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7600 0.0000 O 0 0 0 0 0 0 -0.8500 -0.2500 0.0000 N 0 0 0 0 0 0 0.0000 -0.7600 0.0000 C 0 0 0 0 0 0 0.0000 -1.7600 0.0000 C 0 0 0 0 0 0 0.8600 -2.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 0.8600 -0.2600 0.0000 C 0 0 0 0 0 0 2.5900 -0.2500 0.0000 N 0 0 0 0 0 0 3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 2.5900 -2.2500 0.0000 N 0 0 0 0 0 0 4.3200 -2.2500 0.0000 C 0 0 0 0 0 0 4.3200 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 22 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 20 24 1 0 21 22 2 0 21 23 1 0 M END > (3592) ST084993 > (3592) C18H21N3O3 > (3592) 327.383148193359 > (3592) > (3592) 45 > (3592) H > (3592) 10 > (3592) MyriaScreenII > (3592) http://myriascreen.com/ > (3592) C1CCC(C(=O)Nc2ccc3c(c2)nc(c(n3)C)C)C(C1)C(O)=O > (3592) 2-[N-(2,3-dimethylquinoxalin-6-yl)carbamoyl]cyclohexanecarboxylic acid > (3592) 6 > (3592) 4 > (3592) 3 > (3592) -4.25476264953613 > (3592) 3.13609004020691 > (3592) 3 > (3592) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 22 0 0 0 0 0 0 0 0999 V2000 0.5000 0.3600 0.0000 C 0 0 0 0 0 0 0.5000 1.3700 0.0000 C 0 0 0 0 0 0 1.0000 2.2300 0.0000 F 0 0 0 0 0 0 1.3700 1.8700 0.0000 F 0 0 0 0 0 0 -0.3700 1.8700 0.0000 F 0 0 0 0 0 0 0.5000 -0.6400 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 F 0 0 0 0 0 0 -0.3700 -1.1300 0.0000 F 0 0 0 0 0 0 1.3700 -1.1300 0.0000 F 0 0 0 0 0 0 1.5000 0.3600 0.0000 O 0 0 0 0 0 0 2.0000 1.2300 0.0000 C 0 0 0 0 0 0 3.0000 1.2300 0.0000 C 0 0 0 0 0 0 3.5000 2.1000 0.0000 F 0 0 0 0 0 0 -0.5000 0.3600 0.0000 N 0 0 0 0 0 0 -1.5000 0.3600 0.0000 C 0 0 0 0 0 0 -2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.5000 -1.3700 0.0000 C 0 0 0 0 0 0 -3.0000 -2.2300 0.0000 C 0 0 0 0 0 0 -2.0000 -2.2300 0.0000 C 0 0 0 0 0 0 -1.5000 -1.3700 0.0000 C 0 0 0 0 0 0 -2.0000 1.2300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 1 0 1 14 1 0 2 3 1 0 2 4 1 0 2 5 1 0 6 7 1 0 6 8 1 0 6 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 15 16 1 0 15 22 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (3593) ST085049 > (3593) C12H10F7NO2 > (3593) 333.205749511719 > (3593) > (3593) 45 > (3593) A > (3593) 11 > (3593) MyriaScreenII > (3593) http://myriascreen.com/ > (3593) C(NC(=O)c1ccccc1)(C(F)(F)F)(C(F)(F)F)OCCF > (3593) phenyl-N-[2,2,2-trifluoro-1-(2-fluoroethoxy)-1-(trifluoromethyl)ethyl]carboxam ide > (3593) 3 > (3593) 4 > (3593) 4 > (3593) -3.71623849868774 > (3593) 2.52615523338318 > (3593) 2 > (3593) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 1.3000 -4.5100 0.0000 C 0 0 0 0 0 0 0.4400 -4.0100 0.0000 O 0 0 0 0 0 0 0.4400 -3.0200 0.0000 C 0 0 0 0 0 0 -0.4200 -2.5200 0.0000 C 0 0 0 0 0 0 -0.4200 -1.5300 0.0000 C 0 0 0 0 0 0 0.4400 -1.0300 0.0000 C 0 0 0 0 0 0 0.4400 -0.0400 0.0000 C 0 0 0 0 0 0 -0.4200 0.4500 0.0000 C 0 0 0 0 0 0 -0.4200 1.4500 0.0000 N 0 0 0 0 0 0 -1.2500 1.9400 0.0000 C 0 0 0 0 0 0 -2.1600 1.4500 0.0000 O 0 0 0 0 0 0 -1.2500 3.0200 0.0000 N 0 0 0 0 0 0 -0.4200 3.4300 0.0000 C 0 0 0 0 0 0 0.4900 3.0200 0.0000 C 0 0 0 0 0 0 0.4900 1.9400 0.0000 C 0 0 0 0 0 0 1.3100 1.4500 0.0000 N 0 0 0 0 0 0 1.3100 3.5100 0.0000 Br 0 0 0 0 0 0 -0.4200 4.5100 0.0000 O 0 0 0 0 0 0 1.3000 -1.5300 0.0000 C 0 0 0 0 0 0 1.3000 -2.5200 0.0000 C 0 0 0 0 0 0 2.1600 -1.0300 0.0000 Br 0 0 0 0 0 0 -1.2800 -3.0200 0.0000 O 0 0 0 0 0 0 -1.2800 -4.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 20 2 0 4 5 2 0 4 22 1 0 5 6 1 0 6 7 1 0 6 19 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 15 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 14 17 1 0 15 16 1 0 19 20 1 0 19 21 1 0 22 23 1 0 M END > (3594) ST085054 > (3594) C14H15Br2N3O4 > (3594) 449.098907470703 > (3594) > (3594) 45 > (3594) B > (3594) 11 > (3594) MyriaScreenII > (3594) http://myriascreen.com/ > (3594) COc1c(cc(c(c1)Br)CCn1c([nH]c(c(c1N)Br)=O)=O)OC > (3594) 6-amino-5-bromo-1-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1,3-dihydropyrimidine -2,4-dione > (3594) 7 > (3594) 4 > (3594) 5 > (3594) -4.19438028335571 > (3594) 2.89642262458801 > (3594) 4 > (3594) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.0300 -1.6000 0.0000 C 0 0 0 0 0 0 -0.8400 -1.1000 0.0000 N 0 0 0 0 0 0 -1.7000 -1.6000 0.0000 C 0 0 0 0 0 0 -2.5700 -1.1000 0.0000 C 0 0 0 0 0 0 -3.4300 -1.6000 0.0000 C 0 0 0 0 0 0 -4.3000 -1.1000 0.0000 C 0 0 0 0 0 0 -4.3000 -0.1000 0.0000 C 0 0 0 0 0 0 -3.4300 0.4000 0.0000 C 0 0 0 0 0 0 -2.5700 -0.1000 0.0000 C 0 0 0 0 0 0 0.9000 -1.1000 0.0000 N 0 0 0 0 0 0 1.7600 -1.6000 0.0000 C 0 0 0 0 0 0 2.7100 -1.2900 0.0000 S 0 0 0 0 0 0 3.3000 -2.1000 0.0000 C 0 0 0 0 0 0 4.3000 -2.1000 0.0000 C 0 0 0 0 0 0 2.7100 -2.9000 0.0000 C 0 0 0 0 0 0 1.7600 -2.6000 0.0000 N 0 0 0 0 0 0 0.9000 -0.1000 0.0000 C 0 0 0 0 0 0 0.0300 0.4000 0.0000 C 0 0 0 0 0 0 0.0300 1.4000 0.0000 C 0 0 0 0 0 0 0.9000 1.9000 0.0000 C 0 0 0 0 0 0 0.9000 2.9000 0.0000 C 0 0 0 0 0 0 1.7600 1.4000 0.0000 C 0 0 0 0 0 0 1.7600 0.4000 0.0000 C 0 0 0 0 0 0 0.0300 -2.6000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 24 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 10 17 1 0 11 12 1 0 11 16 2 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 17 18 2 0 17 23 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 M END > (3595) ST085055 > (3595) C19H21N3OS > (3595) 339.461364746094 > (3595) > (3595) 45 > (3595) C > (3595) 11 > (3595) MyriaScreenII > (3595) http://myriascreen.com/ > (3595) C(=O)(N(c1ccc(cc1)C)C1=NCC(S1)C)NCc1ccccc1 > (3595) [(5-methyl(1,3-thiazolin-2-yl))(4-methylphenyl)amino]-N-benzylcarboxamide > (3595) 4 > (3595) 4 > (3595) 1 > (3595) -5.32722139358521 > (3595) 5.85376930236816 > (3595) 1 > (3595) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 2.2500 0.0000 O 0 0 0 0 0 0 1.3000 0.7500 0.0000 N 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.7500 0.0000 O 0 0 0 0 0 0 0.4300 -0.7500 0.0000 N 0 0 0 0 0 0 -1.3000 1.2500 0.0000 Br 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 O 0 0 0 0 0 0 -0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 8 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 10 11 1 0 10 13 2 0 11 12 1 0 M END > (3596) ST085098 > (3596) C6H5BrN2O4 > (3596) 249.020782470703 > (3596) > (3596) 45 > (3596) D > (3596) 11 > (3596) MyriaScreenII > (3596) http://myriascreen.com/ > (3596) c1(c(c([nH]c([nH]1)=O)=O)Br)C(OC)=O > (3596) methyl 5-bromo-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylate > (3596) 6 > (3596) 4 > (3596) 2 > (3596) -2.51597666740417 > (3596) -0.17823489010334 > (3596) 4 > (3596) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1700 1.2800 0.0000 C 0 0 0 0 0 0 -0.7900 0.4900 0.0000 N 0 0 0 0 0 0 -0.3100 1.2800 0.0000 C 0 0 0 0 0 0 -0.7900 2.0900 0.0000 O 0 0 0 0 0 0 -1.7000 2.0900 0.0000 N 0 0 0 0 0 0 0.6900 1.2800 0.0000 C 0 0 0 0 0 0 1.1800 0.4300 0.0000 C 0 0 0 0 0 0 0.6800 -0.4200 0.0000 C 0 0 0 0 0 0 1.1700 -1.2800 0.0000 O 0 0 0 0 0 0 2.1300 -1.2800 0.0000 C 0 0 0 0 0 0 2.6200 -0.4700 0.0000 C 0 0 0 0 0 0 3.5400 -0.4700 0.0000 C 0 0 0 0 0 0 3.9900 -1.2600 0.0000 C 0 0 0 0 0 0 3.5400 -2.0900 0.0000 C 0 0 0 0 0 0 2.6200 -2.0900 0.0000 C 0 0 0 0 0 0 4.9900 -1.2600 0.0000 Cl 0 0 0 0 0 0 2.1600 0.4100 0.0000 Cl 0 0 0 0 0 0 -3.1300 1.2800 0.0000 C 0 0 0 0 0 0 -3.5900 0.5000 0.0000 O 0 0 0 0 0 0 -4.5100 0.5000 0.0000 C 0 0 0 0 0 0 -4.9800 1.2800 0.0000 C 0 0 0 0 0 0 -3.5900 2.0900 0.0000 C 0 0 0 0 0 0 -4.9900 -0.3100 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 18 1 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 11 17 1 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 M END > (3597) ST085172 > (3597) C15H11BrCl2N2O3 > (3597) 418.073425292969 > (3597) > (3597) 45 > (3597) E > (3597) 11 > (3597) MyriaScreenII > (3597) http://myriascreen.com/ > (3597) c1(nc(CCCOc2c(cc(cc2)Cl)Cl)on1)c1oc(Br)cc1 > (3597) 1-{3-[3-(5-bromo(2-furyl))(1,2,4-oxadiazol-5-yl)]propoxy}-2,4-dichlorobenzene > (3597) 5 > (3597) 4 > (3597) 6 > (3597) -4.99249935150146 > (3597) 5.14339685440063 > (3597) 3 > (3597) 0 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 2.0700 0.0900 0.0000 C 0 0 0 0 0 0 3.0000 0.4100 0.0000 C 0 0 0 0 0 0 3.5900 -0.4000 0.0000 C 0 0 0 0 0 0 3.0100 -1.2300 0.0000 C 0 0 0 0 0 0 2.0700 -0.9200 0.0000 C 0 0 0 0 0 0 1.2000 -1.4200 0.0000 C 0 0 0 0 0 0 0.3300 -0.9200 0.0000 C 0 0 0 0 0 0 0.3300 0.0900 0.0000 C 0 0 0 0 0 0 1.2000 0.5900 0.0000 C 0 0 0 0 0 0 -0.5500 -0.4000 0.0000 O 0 0 0 0 0 0 -1.4100 0.1100 0.0000 C 0 0 0 0 0 0 -2.2800 -0.3700 0.0000 C 0 0 0 0 0 0 -1.3900 1.1100 0.0000 O 0 0 0 0 0 0 -0.5400 -1.4200 0.0000 C 0 0 0 0 0 0 -0.5400 -2.4200 0.0000 C 0 0 0 0 0 0 0.3300 -2.9200 0.0000 C 0 0 0 0 0 0 1.2000 -2.4200 0.0000 C 0 0 0 0 0 0 -1.4100 -2.9200 0.0000 C 0 0 0 0 0 0 -2.2800 -2.4200 0.0000 C 0 0 0 0 0 0 -2.2800 -1.4200 0.0000 C 0 0 0 0 0 0 -1.4100 -0.9200 0.0000 C 0 0 0 0 0 0 -3.1500 -2.9200 0.0000 O 0 0 0 0 0 0 -3.1400 -3.9300 0.0000 C 0 0 0 0 0 0 -4.0100 -4.4300 0.0000 C 0 0 0 0 0 0 -2.2700 -4.4200 0.0000 O 0 0 0 0 0 0 2.4400 1.2400 0.0000 O 0 0 0 0 0 0 3.0300 2.0100 0.0000 C 0 0 0 0 0 0 4.0100 1.9000 0.0000 C 0 0 0 0 0 0 2.6300 2.9200 0.0000 O 0 0 0 0 0 0 3.9400 0.7300 0.0000 C 0 0 0 0 0 0 4.8800 1.0500 0.0000 C 0 0 0 0 0 0 2.0700 1.0900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 1 32 1 0 2 3 1 0 2 26 1 0 2 30 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 17 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 14 15 2 0 14 21 1 0 15 16 1 0 15 18 1 0 16 17 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 23 24 1 0 23 25 2 0 26 27 1 0 27 28 1 0 27 29 2 0 30 31 3 0 M END > (3598) ST085343 > (3598) C26H30O6 > (3598) 438.520599365234 > (3598) > (3598) 45 > (3598) F > (3598) 11 > (3598) MyriaScreenII > (3598) http://myriascreen.com/ > (3598) C1C2(C(CCC2C2C(c3c(cc(OC(C)=O)cc3)CC2)C1OC(C)=O)(OC(C)=O)C#C)C > (3598) 5,17-diacetyloxy-14-ethynyl-15-methyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec a-2(7),3,5-trien-14-yl acetate > (3598) 6 > (3598) 3 > (3598) 6 > (3598) -6.05716705322266 > (3598) 6.8400993347168 > (3598) 6 > (3598) 0 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 -0.9800 0.3200 0.0000 C 0 0 0 0 0 0 -1.1800 -0.5500 0.0000 O 0 0 0 0 0 0 0.0000 0.5500 0.0000 C 0 0 0 0 0 0 0.8000 1.1600 0.0000 N 0 0 0 0 0 0 -1.6200 1.0900 0.0000 C 0 0 0 0 0 0 -1.3900 2.0700 0.0000 C 0 0 0 0 0 0 -2.0400 2.8400 0.0000 C 0 0 0 0 0 0 -0.9600 2.1700 0.0000 C 0 0 0 0 0 0 -1.1900 1.1900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 5 1 0 1 9 1 0 3 4 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 M END > (3599) ST085492 > (3599) C7H15NO > (3599) 129.202239990234 > (3599) HCl > (3599) 45 > (3599) G > (3599) 11 > (3599) MyriaScreenII > (3599) http://myriascreen.com/ > (3599) C1(O)(CN)CCCCC1 > (3599) 1-(aminomethyl)cyclohexan-1-ol > (3599) 2 > (3599) 4 > (3599) 2 > (3599) -2.57064390182495 > (3599) 0.598109722137451 > (3599) 1 > (3599) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 1 0 0 0 0 0999 V2000 -1.6600 -0.3400 0.0000 C 0 0 0 0 0 0 -2.5800 -0.8000 0.0000 C 0 0 0 0 0 0 -2.5800 -1.7100 0.0000 C 0 0 0 0 0 0 -1.6600 -2.1700 0.0000 C 0 0 0 0 0 0 -0.7400 -1.7100 0.0000 C 0 0 0 0 0 0 -0.7400 -0.8000 0.0000 C 0 0 0 0 0 0 -3.4900 -2.1700 0.0000 C 0 0 0 0 0 0 -4.4100 -1.7100 0.0000 C 0 0 0 0 0 0 -4.4100 -0.8000 0.0000 C 0 0 0 0 0 0 -3.4900 -0.3400 0.0000 C 0 0 0 0 0 0 -1.6600 0.6700 0.0000 N 0 0 0 0 0 0 -0.8000 1.1700 0.0000 C 0 0 0 0 0 0 0.0700 0.6700 0.0000 C 0 0 0 0 0 0 0.9400 1.1700 0.0000 C 0 0 0 0 0 0 1.8100 0.6700 0.0000 C 0 0 1 0 0 0 2.3700 0.3400 0.0000 H 0 0 0 0 0 0 2.6700 1.1700 0.0000 C 0 0 0 0 0 0 3.5400 0.6700 0.0000 O 0 0 0 0 0 0 2.6700 2.1700 0.0000 O 0 0 0 0 0 0 1.8000 -0.3400 0.0000 N 0 0 0 0 0 0 -0.8000 2.1700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 21 2 0 13 14 1 0 15 14 1 0 15 16 1 6 15 17 1 0 15 20 1 0 17 18 1 0 17 19 2 0 M END > (3600) ST085494 > (3600) C15H16N2O3 > (3600) 272.3037109375 > (3600) H2O > (3600) 45 > (3600) H > (3600) 11 > (3600) MyriaScreenII > (3600) http://myriascreen.com/ > (3600) c1(c2c(ccc1)cccc2)NC(CC[C@@H](C(O)=O)N)=O > (3600) (2S)-2-amino-4-(N-naphthylcarbamoyl)butanoic acid > (3600) 5 > (3600) 4 > (3600) 5 > (3600) -3.36995649337769 > (3600) 1.51540458202362 > (3600) 3 > (3600) 4 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.8400 -1.6900 0.0000 S 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 1.6700 -1.2100 0.0000 C 0 0 0 0 0 0 2.5100 -1.6900 0.0000 N 0 0 0 0 0 0 3.3400 -1.2100 0.0000 C 0 0 0 0 0 0 3.3400 -0.2400 0.0000 N 0 0 0 0 0 0 2.5100 0.2400 0.0000 C 0 0 0 0 0 0 2.5100 1.2100 0.0000 N 0 0 0 0 0 0 1.6700 1.6900 0.0000 N 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 1.6900 0.0000 C 0 0 0 0 0 0 -2.5100 1.2100 0.0000 C 0 0 0 0 0 0 -2.5100 0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3400 1.6900 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 12 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (3601) R852694 > (3601) C12H9BrN4S > (3601) 321.200408935547 > (3601) > (3601) 46 > (3601) A > (3601) 2 > (3601) MyriaScreenII > (3601) http://myriascreen.com/ > (3601) s1cc(c2c1ncnc2NN)c1ccc(cc1)Br > (3601) 5-(4-bromophenyl)thiopheno[2,3-d]pyrimidine-4-ylhydrazine > (3601) 4 > (3601) 4 > (3601) 0 > (3601) -4.00877332687378 > (3601) 3.27987170219421 > (3601) 0 > (3601) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 1.6900 -2.9300 0.0000 S 0 0 0 0 0 0 0.8500 -2.4400 0.0000 C 0 0 0 0 0 0 0.8500 -1.4700 0.0000 C 0 0 0 0 0 0 2.5400 -1.4700 0.0000 C 0 0 0 0 0 0 2.5400 -2.4400 0.0000 C 0 0 0 0 0 0 3.3900 -2.9300 0.0000 N 0 0 0 0 0 0 4.2300 -2.4400 0.0000 C 0 0 0 0 0 0 4.2300 -1.4700 0.0000 N 0 0 0 0 0 0 3.3900 -0.9800 0.0000 C 0 0 0 0 0 0 3.3900 0.0000 0.0000 N 0 0 0 0 0 0 4.2300 0.4900 0.0000 C 0 0 0 0 0 0 4.2300 1.4700 0.0000 C 0 0 0 0 0 0 3.3900 1.9600 0.0000 N 0 0 0 0 0 0 2.5400 1.4700 0.0000 C 0 0 0 0 0 0 2.5400 0.4900 0.0000 C 0 0 0 0 0 0 3.3900 2.9300 0.0000 C 0 0 0 0 0 0 0.0000 -0.9800 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8500 0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 0.0000 0.0000 C 0 0 0 0 0 0 -1.6900 -0.9800 0.0000 C 0 0 0 0 0 0 -0.8500 -1.4700 0.0000 C 0 0 0 0 0 0 -2.5400 0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 1.4700 0.0000 C 0 0 0 0 0 0 -3.3900 1.9600 0.0000 C 0 0 0 0 0 0 -4.2300 1.4700 0.0000 C 0 0 0 0 0 0 -4.2300 0.4900 0.0000 C 0 0 0 0 0 0 -3.3900 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 17 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (3602) R852724 > (3602) C23H22N4S > (3602) 386.520629882813 > (3602) > (3602) 46 > (3602) B > (3602) 2 > (3602) MyriaScreenII > (3602) http://myriascreen.com/ > (3602) s1cc(c2c1ncnc2N1CCN(CC1)C)c1ccc(cc1)c1ccccc1 > (3602) 4-(4-methylpiperazinyl)-5-(4-phenylphenyl)thiopheno[2,3-d]pyrimidine > (3602) 4 > (3602) 4 > (3602) 0 > (3602) -5.71737146377563 > (3602) 5.75007772445679 > (3602) 0 > (3602) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 29 0 0 0 0 0 0 0 0999 V2000 2.7600 -2.6200 0.0000 C 0 0 0 0 0 0 2.7600 -1.6500 0.0000 N 0 0 0 0 0 0 1.9100 -1.1600 0.0000 C 0 0 0 0 0 0 1.0700 -1.6500 0.0000 C 0 0 0 0 0 0 1.0700 -2.6200 0.0000 C 0 0 0 0 0 0 1.9100 -3.1100 0.0000 N 0 0 0 0 0 0 0.2200 -3.1100 0.0000 S 0 0 0 0 0 0 -0.6200 -2.6200 0.0000 C 0 0 0 0 0 0 -0.6200 -1.6500 0.0000 C 0 0 0 0 0 0 -1.3800 -1.0400 0.0000 C 0 0 0 0 0 0 -2.3300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.7600 -2.1300 0.0000 C 0 0 0 0 0 0 -2.3400 -3.0100 0.0000 C 0 0 0 0 0 0 -1.3900 -3.2300 0.0000 C 0 0 0 0 0 0 1.9100 -0.1900 0.0000 O 0 0 0 0 0 0 1.0700 0.3000 0.0000 C 0 0 0 0 0 0 1.0700 1.2800 0.0000 C 0 0 0 0 0 0 0.2200 1.7700 0.0000 C 0 0 0 0 0 0 -0.6200 1.2800 0.0000 C 0 0 0 0 0 0 -0.6200 0.3000 0.0000 C 0 0 0 0 0 0 0.2200 -0.1900 0.0000 C 0 0 0 0 0 0 0.2200 2.7400 0.0000 C 0 0 0 0 0 0 1.0700 3.2300 0.0000 C 0 0 0 0 0 0 1.9100 2.7400 0.0000 C 0 0 0 0 0 0 1.9100 1.7700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 15 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 25 1 0 18 19 2 0 18 22 1 0 19 20 1 0 20 21 2 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (3603) R852821 > (3603) C21H18N2OS > (3603) 346.452789306641 > (3603) > (3603) 46 > (3603) C > (3603) 2 > (3603) MyriaScreenII > (3603) http://myriascreen.com/ > (3603) c1nc(c2c(n1)sc1c2CCCCC1)Oc1c2c(ccc1)cccc2 > (3603) 4-naphthyloxy-5,6,7,8,9-pentahydrocyclohepta[2,1-d]pyrimidino[4,5-b]thiophene > (3603) 3 > (3603) 3 > (3603) 2 > (3603) -5.62687873840332 > (3603) 6.21338319778442 > (3603) 1 > (3603) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 1.2700 -2.9200 0.0000 S 0 0 0 0 0 0 0.4200 -2.4400 0.0000 C 0 0 0 0 0 0 0.4200 -1.4600 0.0000 C 0 0 0 0 0 0 2.1100 -1.4600 0.0000 C 0 0 0 0 0 0 2.1100 -2.4400 0.0000 C 0 0 0 0 0 0 2.9500 -2.9200 0.0000 N 0 0 0 0 0 0 3.8000 -2.4400 0.0000 C 0 0 0 0 0 0 3.8000 -1.4600 0.0000 N 0 0 0 0 0 0 2.9500 -0.9700 0.0000 C 0 0 0 0 0 0 2.9500 0.0000 0.0000 N 0 0 0 0 0 0 3.8000 0.4900 0.0000 C 0 0 0 0 0 0 3.8000 1.4600 0.0000 C 0 0 0 0 0 0 2.9500 1.9500 0.0000 N 0 0 0 0 0 0 2.1100 1.4600 0.0000 C 0 0 0 0 0 0 2.1100 0.4900 0.0000 C 0 0 0 0 0 0 2.9500 2.9200 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -1.2700 0.4900 0.0000 C 0 0 0 0 0 0 -2.1100 0.0000 0.0000 C 0 0 0 0 0 0 -2.1100 -0.9700 0.0000 C 0 0 0 0 0 0 -1.2700 -1.4600 0.0000 C 0 0 0 0 0 0 -2.9500 0.4900 0.0000 C 0 0 0 0 0 0 -3.8000 0.0000 0.0000 C 0 0 0 0 0 0 -2.9500 1.4600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 17 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 23 25 1 0 M END > (3604) R852996 > (3604) C20H24N4S > (3604) 352.503509521484 > (3604) > (3604) 46 > (3604) D > (3604) 2 > (3604) MyriaScreenII > (3604) http://myriascreen.com/ > (3604) s1cc(c2c1ncnc2N1CCN(CC1)C)c1ccc(cc1)C(C)C > (3604) 5-[4-(methylethyl)phenyl]-4-(4-methylpiperazinyl)thiopheno[2,3-d]pyrimidine > (3604) 4 > (3604) 4 > (3604) 0 > (3604) -5.37464284896851 > (3604) 5.19731140136719 > (3604) 0 > (3604) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.8200 -1.4300 0.0000 N 0 0 0 0 0 0 0.8200 -2.3800 0.0000 C 0 0 0 0 0 0 1.6500 -2.8500 0.0000 S 0 0 0 0 0 0 2.4700 -2.3800 0.0000 C 0 0 0 0 0 0 2.4700 -1.4300 0.0000 C 0 0 0 0 0 0 3.2900 -0.9500 0.0000 C 0 0 0 0 0 0 4.1200 -1.4300 0.0000 C 0 0 0 0 0 0 4.1200 -2.3800 0.0000 C 0 0 0 0 0 0 3.2900 -2.8500 0.0000 C 0 0 0 0 0 0 0.0000 -2.8500 0.0000 N 0 0 0 0 0 0 -0.8200 -1.4300 0.0000 N 0 0 0 0 0 0 0.0000 -0.9500 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 -0.8200 0.4800 0.0000 C 0 0 0 0 0 0 -0.8200 1.4300 0.0000 C 0 0 0 0 0 0 0.0000 1.9000 0.0000 O 0 0 0 0 0 0 -1.6500 1.9000 0.0000 N 0 0 0 0 0 0 -2.4700 1.4300 0.0000 C 0 0 0 0 0 0 -3.2900 1.9000 0.0000 C 0 0 0 0 0 0 -4.1200 1.4300 0.0000 C 0 0 0 0 0 0 -4.1200 0.4800 0.0000 C 0 0 0 0 0 0 -3.2900 0.0000 0.0000 C 0 0 0 0 0 0 -2.4700 0.4800 0.0000 C 0 0 0 0 0 0 -1.6500 0.0000 0.0000 F 0 0 0 0 0 0 -3.2900 2.8500 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 25 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (3605) R853054 > (3605) C16H10F2N4OS2 > (3605) 376.410552978516 > (3605) > (3605) 46 > (3605) E > (3605) 2 > (3605) MyriaScreenII > (3605) http://myriascreen.com/ > (3605) n12c(sc3c2cccc3)nnc1SCC(=O)Nc1c(cccc1F)F > (3605) N-(2,6-difluorophenyl)-2-(4-hydro-1,2,4-triazolo[3,4-b]benzothiazol-3-ylthio)a cetamide > (3605) 5 > (3605) 4 > (3605) 3 > (3605) -5.0941596031189 > (3605) 5.30709218978882 > (3605) 1 > (3605) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -3.2300 -0.7000 0.0000 S 0 0 0 0 0 0 -4.0300 -0.2300 0.0000 C 0 0 0 0 0 0 -4.0300 0.7000 0.0000 C 0 0 0 0 0 0 -2.4200 0.7000 0.0000 C 0 0 0 0 0 0 -2.4200 -0.2300 0.0000 C 0 0 0 0 0 0 -1.6100 -0.7000 0.0000 N 0 0 0 0 0 0 -0.8100 -0.2300 0.0000 C 0 0 0 0 0 0 -0.8100 0.7000 0.0000 N 0 0 0 0 0 0 -1.6100 1.1600 0.0000 C 0 0 0 0 0 0 -1.6100 2.1000 0.0000 O 0 0 0 0 0 0 0.0000 1.1600 0.0000 C 0 0 0 0 0 0 0.8100 0.7000 0.0000 C 0 0 0 0 0 0 1.6100 1.1600 0.0000 C 0 0 0 0 0 0 0.0000 -0.7000 0.0000 S 0 0 0 0 0 0 0.0000 -1.6300 0.0000 C 0 0 0 0 0 0 0.8100 -2.1000 0.0000 C 0 0 0 0 0 0 0.8100 -3.0300 0.0000 N 0 0 0 0 0 0 1.6100 -3.4900 0.0000 C 0 0 0 0 0 0 3.2300 -3.4900 0.0000 C 0 0 0 0 0 0 3.2300 -4.4300 0.0000 C 0 0 0 0 0 0 2.4200 -4.8900 0.0000 O 0 0 0 0 0 0 1.6100 -4.4300 0.0000 N 0 0 0 0 0 0 4.0300 -4.8900 0.0000 C 0 0 0 0 0 0 1.6100 -1.6300 0.0000 O 0 0 0 0 0 0 -5.6500 0.7000 0.0000 C 0 0 0 0 0 0 -5.6500 -0.2300 0.0000 C 0 0 0 0 0 0 -4.8400 -0.7000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 27 1 0 3 4 1 0 3 25 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 24 2 0 17 18 1 0 18 19 1 0 18 22 2 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 1 0 25 26 1 0 26 27 1 0 M END > (3606) R853119 > (3606) C18H18N4O3S2 > (3606) 402.498077392578 > (3606) > (3606) 46 > (3606) F > (3606) 2 > (3606) MyriaScreenII > (3606) http://myriascreen.com/ > (3606) s1c2c(c3c1nc(n(c3=O)CC=C)SCC(Nc1noc(c1)C)=O)CCC2 > (3606) N-(5-methylisoxazol-3-yl)-2-(4-oxo-3-prop-2-enyl(3,5,6,7-tetrahydrocyclopenta[ 1,2-b]pyrimidino[5,4-d]thiophen-2-ylthio))acetamide > (3606) 7 > (3606) 4 > (3606) 5 > (3606) -4.75077247619629 > (3606) 3.51136422157288 > (3606) 3 > (3606) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.8400 -3.1700 0.0000 S 0 0 0 0 0 0 0.0000 -2.6800 0.0000 C 0 0 0 0 0 0 0.0000 -1.7100 0.0000 C 0 0 0 0 0 0 1.6900 -1.7100 0.0000 C 0 0 0 0 0 0 1.6900 -2.6800 0.0000 C 0 0 0 0 0 0 2.5300 -3.1700 0.0000 N 0 0 0 0 0 0 3.3800 -2.6800 0.0000 C 0 0 0 0 0 0 3.3800 -1.7100 0.0000 N 0 0 0 0 0 0 2.5300 -1.2200 0.0000 C 0 0 0 0 0 0 2.5300 -0.2400 0.0000 N 0 0 0 0 0 0 3.3800 0.2400 0.0000 C 0 0 0 0 0 0 3.3800 1.2200 0.0000 C 0 0 0 0 0 0 2.5300 1.7100 0.0000 N 0 0 0 0 0 0 1.6900 1.2200 0.0000 C 0 0 0 0 0 0 1.6900 0.2400 0.0000 C 0 0 0 0 0 0 2.5300 2.6800 0.0000 C 0 0 0 0 0 0 1.6900 3.1700 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 -1.7100 0.0000 C 0 0 0 0 0 0 -2.5300 -1.2200 0.0000 C 0 0 0 0 0 0 -2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3800 0.2400 0.0000 C 0 0 0 0 0 0 -3.3800 -1.7100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 18 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (3607) R853143 > (3607) C20H24N4S > (3607) 352.503509521484 > (3607) > (3607) 46 > (3607) G > (3607) 2 > (3607) MyriaScreenII > (3607) http://myriascreen.com/ > (3607) s1cc(c2c1ncnc2N1CCN(CC1)CC)c1cc(c(cc1)C)C > (3607) 5-(3,4-dimethylphenyl)-4-(4-ethylpiperazinyl)thiopheno[2,3-d]pyrimidine > (3607) 4 > (3607) 4 > (3607) 1 > (3607) -5.39313554763794 > (3607) 5.26236248016357 > (3607) 0 > (3607) 0 $$$$ 12131116032D http://www.chemnavigator.com 33 38 0 0 0 0 0 0 0 0999 V2000 1.2500 -3.8500 0.0000 S 0 0 0 0 0 0 0.4200 -3.3700 0.0000 C 0 0 0 0 0 0 0.4200 -2.4100 0.0000 C 0 0 0 0 0 0 2.0800 -2.4100 0.0000 C 0 0 0 0 0 0 2.0800 -3.3700 0.0000 C 0 0 0 0 0 0 2.9200 -3.8500 0.0000 N 0 0 0 0 0 0 3.7500 -3.3700 0.0000 C 0 0 0 0 0 0 3.7500 -2.4100 0.0000 N 0 0 0 0 0 0 2.9200 -1.9300 0.0000 C 0 0 0 0 0 0 2.9200 -0.9600 0.0000 N 0 0 0 0 0 0 3.7500 -0.4800 0.0000 C 0 0 0 0 0 0 3.7500 0.4800 0.0000 C 0 0 0 0 0 0 2.9200 0.9600 0.0000 N 0 0 0 0 0 0 2.0800 0.4800 0.0000 C 0 0 0 0 0 0 2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 2.9200 1.9300 0.0000 C 0 0 0 0 0 0 2.0800 2.4100 0.0000 C 0 0 0 0 0 0 2.0800 3.3700 0.0000 C 0 0 0 0 0 0 1.2500 3.8500 0.0000 C 0 0 0 0 0 0 0.4200 3.3700 0.0000 C 0 0 0 0 0 0 0.4200 2.4100 0.0000 C 0 0 0 0 0 0 1.2500 1.9300 0.0000 C 0 0 0 0 0 0 -0.4200 1.9300 0.0000 O 0 0 0 0 0 0 -1.2500 2.4100 0.0000 C 0 0 0 0 0 0 -1.2500 3.3700 0.0000 O 0 0 0 0 0 0 -0.4200 -1.9300 0.0000 C 0 0 0 0 0 0 -1.2500 -2.4100 0.0000 C 0 0 0 0 0 0 -2.0800 -1.9300 0.0000 C 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 C 0 0 0 0 0 0 -2.9200 -0.4800 0.0000 O 0 0 0 0 0 0 -3.7500 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 26 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 26 27 2 0 26 31 1 0 27 28 1 0 28 29 2 0 29 30 1 0 29 32 1 0 30 31 2 0 32 33 1 0 M END > (3608) R853224 > (3608) C25H24N4O3S > (3608) 460.556732177734 > (3608) > (3608) 46 > (3608) H > (3608) 2 > (3608) MyriaScreenII > (3608) http://myriascreen.com/ > (3608) s1cc(c2c1ncnc2N1CCN(CC1)Cc1ccc2c(c1)OCO2)c1ccc(cc1)OC > (3608) 1-{4-[4-(2H-benzo[d]1,3-dioxolen-5-ylmethyl)piperazinyl]thiopheno[2,3-d]pyrimi din-5-yl}-4-methoxybenzene > (3608) 7 > (3608) 4 > (3608) 1 > (3608) -5.68514108657837 > (3608) 4.91861629486084 > (3608) 3 > (3608) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 -1.6900 0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 -0.9800 0.0000 N 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 0.9800 0.0000 C 0 0 0 0 0 0 -0.8500 1.9600 0.0000 C 0 0 0 0 0 0 0.0000 2.4400 0.0000 C 0 0 0 0 0 0 0.0000 3.4200 0.0000 C 0 0 0 0 0 0 -0.8500 3.9100 0.0000 C 0 0 0 0 0 0 -1.6900 3.4200 0.0000 C 0 0 0 0 0 0 -1.6900 2.4400 0.0000 C 0 0 0 0 0 0 0.8500 -0.9800 0.0000 S 0 0 0 0 0 0 1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 2.5400 -0.9800 0.0000 N 0 0 0 0 0 0 3.3900 -0.4900 0.0000 N 0 0 0 0 0 0 3.3900 0.4900 0.0000 N 0 0 0 0 0 0 1.6900 0.4900 0.0000 N 0 0 0 0 0 0 2.5400 -1.9600 0.0000 C 0 0 0 0 0 0 1.6900 -2.4400 0.0000 C 0 0 0 0 0 0 1.6900 -3.4200 0.0000 C 0 0 0 0 0 0 2.5400 -3.9100 0.0000 C 0 0 0 0 0 0 3.3900 -3.4200 0.0000 C 0 0 0 0 0 0 3.3900 -2.4400 0.0000 C 0 0 0 0 0 0 -2.5400 -0.9800 0.0000 C 0 0 0 0 0 0 -3.3900 -0.4900 0.0000 C 0 0 0 0 0 0 -3.3900 0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 0.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 2 0 4 5 1 0 4 13 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (3609) R853291 > (3609) C22H15N5S > (3609) 381.460784912109 > (3609) > (3609) 46 > (3609) A > (3609) 3 > (3609) MyriaScreenII > (3609) http://myriascreen.com/ > (3609) c12c(nc(cc1c1ccccc1)Sc1n(nnn1)c1ccccc1)cccc2 > (3609) 1-phenyl-5-(4-phenyl(2-quinolylthio))-1,2,3,4-tetraazole > (3609) 5 > (3609) 4 > (3609) 2 > (3609) -5.67187023162842 > (3609) 5.95889377593994 > (3609) 0 > (3609) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 26 0 0 0 0 0 0 0 0999 V2000 -0.8000 -2.3100 0.0000 S 0 0 0 0 0 0 -1.6000 -1.8400 0.0000 C 0 0 0 0 0 0 -1.6000 -0.9200 0.0000 C 0 0 0 0 0 0 0.0000 -0.9200 0.0000 C 0 0 0 0 0 0 0.0000 -1.8400 0.0000 C 0 0 0 0 0 0 0.8000 -2.3100 0.0000 N 0 0 0 0 0 0 1.6000 -1.8400 0.0000 C 0 0 0 0 0 0 1.6000 -0.9200 0.0000 N 0 0 0 0 0 0 0.8000 -0.4600 0.0000 C 0 0 0 0 0 0 0.8000 0.4600 0.0000 N 0 0 0 0 0 0 1.6000 0.9200 0.0000 C 0 0 0 0 0 0 1.6000 1.8400 0.0000 C 0 0 0 0 0 0 0.0000 1.8400 0.0000 N 0 0 0 0 0 0 0.0000 0.9200 0.0000 C 0 0 0 0 0 0 2.4000 2.3100 0.0000 C 0 0 0 0 0 0 3.1900 1.8400 0.0000 C 0 0 0 0 0 0 3.1900 0.9200 0.0000 C 0 0 0 0 0 0 2.4000 0.4600 0.0000 C 0 0 0 0 0 0 2.4000 -2.3100 0.0000 C 0 0 0 0 0 0 -3.1900 -0.9200 0.0000 C 0 0 0 0 0 0 -3.1900 -1.8400 0.0000 C 0 0 0 0 0 0 -2.4000 -2.3100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 22 1 0 3 4 1 0 3 20 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 19 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 2 0 11 18 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 1 0 21 22 1 0 M END > (3610) R853348 > (3610) C17H14N4S > (3610) 306.39111328125 > (3610) > (3610) 46 > (3610) B > (3610) 3 > (3610) MyriaScreenII > (3610) http://myriascreen.com/ > (3610) s1c2c(c3c1nc(nc3n1c3c(nc1)cccc3)C)CCC2 > (3610) 4-benzimidazolyl-2-methyl-5,6,7-trihydrocyclopenta[1,2-b]pyrimidino[5,4-d]thio phene > (3610) 4 > (3610) 4 > (3610) 0 > (3610) -4.78865098953247 > (3610) 4.11216688156128 > (3610) 0 > (3610) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 28 0 0 0 0 0 0 0 0999 V2000 -0.4100 -3.0900 0.0000 S 0 0 0 0 0 0 -1.2300 -2.6100 0.0000 C 0 0 0 0 0 0 -1.2300 -1.6600 0.0000 C 0 0 0 0 0 0 0.4100 -1.6600 0.0000 C 0 0 0 0 0 0 0.4100 -2.6100 0.0000 C 0 0 0 0 0 0 1.2300 -3.0900 0.0000 N 0 0 0 0 0 0 2.0600 -2.6100 0.0000 C 0 0 0 0 0 0 2.0600 -1.6600 0.0000 N 0 0 0 0 0 0 1.2300 -1.1900 0.0000 C 0 0 0 0 0 0 1.2300 -0.2400 0.0000 S 0 0 0 0 0 0 0.4100 0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2300 0.2400 0.0000 C 0 0 0 0 0 0 -1.2300 1.1900 0.0000 C 0 0 0 0 0 0 -0.4100 1.6600 0.0000 C 0 0 0 0 0 0 0.4100 1.1900 0.0000 C 0 0 0 0 0 0 1.2300 1.6600 0.0000 C 0 0 0 0 0 0 1.2300 2.6100 0.0000 C 0 0 0 0 0 0 0.4100 3.0900 0.0000 C 0 0 0 0 0 0 -0.4100 2.6100 0.0000 C 0 0 0 0 0 0 2.8800 -3.0900 0.0000 C 0 0 0 0 0 0 -2.8800 -1.6600 0.0000 C 0 0 0 0 0 0 -2.8800 -2.6100 0.0000 C 0 0 0 0 0 0 -2.0600 -3.0900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 24 1 0 3 4 1 0 3 22 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 21 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 1 0 23 24 1 0 M END > (3611) R853658 > (3611) C20H16N2S2 > (3611) 348.492523193359 > (3611) > (3611) 46 > (3611) C > (3611) 3 > (3611) MyriaScreenII > (3611) http://myriascreen.com/ > (3611) s1c2c(c3c1nc(nc3Sc1cccc3c1cccc3)C)CCC2 > (3611) 2-methyl-4-naphthylthio-5,6,7-trihydrocyclopenta[1,2-b]pyrimidino[5,4-d]thioph ene > (3611) 2 > (3611) 3 > (3611) 2 > (3611) -5.73480606079102 > (3611) 6.60240983963013 > (3611) 0 > (3611) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 30 0 0 0 0 0 0 0 0999 V2000 1.6100 -0.9300 0.0000 N 0 0 0 0 0 0 1.6100 -1.8600 0.0000 C 0 0 0 0 0 0 2.4200 -2.3300 0.0000 S 0 0 0 0 0 0 3.2300 -1.8600 0.0000 C 0 0 0 0 0 0 3.2300 -0.9300 0.0000 C 0 0 0 0 0 0 4.0300 -0.4700 0.0000 C 0 0 0 0 0 0 4.8400 -0.9300 0.0000 C 0 0 0 0 0 0 4.8400 -1.8600 0.0000 C 0 0 0 0 0 0 4.0400 -2.3300 0.0000 C 0 0 0 0 0 0 0.8100 -2.3300 0.0000 N 0 0 0 0 0 0 0.0000 -0.9300 0.0000 N 0 0 0 0 0 0 0.8100 -0.4700 0.0000 C 0 0 0 0 0 0 0.8100 0.4700 0.0000 S 0 0 0 0 0 0 0.0000 0.9300 0.0000 C 0 0 0 0 0 0 0.0000 1.8600 0.0000 C 0 0 0 0 0 0 0.8100 2.3300 0.0000 O 0 0 0 0 0 0 -0.8100 2.3300 0.0000 N 0 0 0 0 0 0 -1.6100 1.8600 0.0000 C 0 0 0 0 0 0 -2.4200 2.3300 0.0000 C 0 0 0 0 0 0 -3.2300 1.8600 0.0000 C 0 0 0 0 0 0 -3.2300 0.9300 0.0000 C 0 0 0 0 0 0 -2.4200 0.4700 0.0000 C 0 0 0 0 0 0 -1.6100 0.9300 0.0000 C 0 0 0 0 0 0 -4.8400 0.9300 0.0000 O 0 0 0 0 0 0 -4.8400 1.8600 0.0000 C 0 0 0 0 0 0 -4.0300 2.3300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 20 26 1 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 1 0 25 26 1 0 M END > (3612) R854069 > (3612) C17H12N4O3S2 > (3612) 384.439453125 > (3612) > (3612) 46 > (3612) D > (3612) 3 > (3612) MyriaScreenII > (3612) http://myriascreen.com/ > (3612) n12c(sc3c2cccc3)nnc1SCC(=O)Nc1cc2c(cc1)OCO2 > (3612) N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-(4-hydro-1,2,4-triazolo[3,4-b]benzothia zol-3-ylthio)acetamide > (3612) 7 > (3612) 4 > (3612) 3 > (3612) -4.92165374755859 > (3612) 4.45159006118774 > (3612) 3 > (3612) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2400 0.0000 S 0 0 0 0 0 0 0.0000 -1.1900 0.0000 C 0 0 0 0 0 0 0.8200 -1.6700 0.0000 C 0 0 0 0 0 0 1.6500 -1.1900 0.0000 O 0 0 0 0 0 0 0.8300 -2.6200 0.0000 N 0 0 0 0 0 0 1.6500 -3.0900 0.0000 C 0 0 0 0 0 0 2.4700 -2.6200 0.0000 C 0 0 0 0 0 0 3.3000 -4.0400 0.0000 C 0 0 0 0 0 0 2.4700 -4.5200 0.0000 C 0 0 0 0 0 0 1.6500 -4.0400 0.0000 S 0 0 0 0 0 0 2.4700 -1.6600 0.0000 C 0 0 0 0 0 0 3.3000 -1.1900 0.0000 N 0 0 0 0 0 0 -0.8200 0.2400 0.0000 C 0 0 0 0 0 0 -0.8200 1.1900 0.0000 N 0 0 0 0 0 0 -1.6500 1.6700 0.0000 C 0 0 0 0 0 0 -2.4700 1.1900 0.0000 C 0 0 0 0 0 0 -2.4700 0.2400 0.0000 C 0 0 0 0 0 0 -1.6500 -0.2400 0.0000 N 0 0 0 0 0 0 -3.3000 -0.2400 0.0000 S 0 0 0 0 0 0 -4.1200 0.2400 0.0000 C 0 0 0 0 0 0 -4.1200 1.1900 0.0000 C 0 0 0 0 0 0 -4.9500 1.6700 0.0000 C 0 0 0 0 0 0 -4.9500 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6500 2.6200 0.0000 O 0 0 0 0 0 0 0.0000 1.6700 0.0000 C 0 0 0 0 0 0 0.8200 1.1900 0.0000 C 0 0 0 0 0 0 1.6500 1.6700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 7 11 1 0 8 9 2 0 9 10 1 0 11 12 3 0 13 14 1 0 13 18 2 0 14 15 1 0 14 25 1 0 15 16 1 0 15 24 2 0 16 17 2 0 16 21 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 25 26 1 0 26 27 2 0 M END > (3613) R854085 > (3613) C18H16N4O2S3 > (3613) 416.548797607422 > (3613) > (3613) 46 > (3613) E > (3613) 3 > (3613) MyriaScreenII > (3613) http://myriascreen.com/ > (3613) S(CC(=O)Nc1c(C#N)ccs1)c1n(c(c2c(n1)sc(c2C)C)=O)CC=C > (3613) 2-(5,6-dimethyl-4-oxo-3-prop-2-enyl(3-hydrothiopheno[2,3-d]pyrimidin-2-ylthio) )-N-(3-cyano(2-thienyl))acetamide > (3613) 6 > (3613) 4 > (3613) 5 > (3613) -4.79765176773071 > (3613) 3.38734555244446 > (3613) 2 > (3613) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -3.7300 -0.7200 0.0000 S 0 0 0 0 0 0 -4.5500 -0.2400 0.0000 C 0 0 0 0 0 0 -4.5500 0.7200 0.0000 C 0 0 0 0 0 0 -2.9000 0.7200 0.0000 C 0 0 0 0 0 0 -2.9000 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0700 -0.7200 0.0000 N 0 0 0 0 0 0 -1.2400 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2400 0.7200 0.0000 N 0 0 0 0 0 0 -2.0700 1.2000 0.0000 C 0 0 0 0 0 0 -2.0700 2.1500 0.0000 O 0 0 0 0 0 0 -0.4100 1.2000 0.0000 C 0 0 0 0 0 0 0.4100 0.7200 0.0000 C 0 0 0 0 0 0 1.2400 1.2000 0.0000 C 0 0 0 0 0 0 -0.4100 -0.7200 0.0000 S 0 0 0 0 0 0 -0.4100 -1.6700 0.0000 C 0 0 0 0 0 0 0.4100 -2.1500 0.0000 C 0 0 0 0 0 0 1.2400 -1.6700 0.0000 O 0 0 0 0 0 0 0.4100 -3.1100 0.0000 N 0 0 0 0 0 0 1.2400 -3.5900 0.0000 C 0 0 0 0 0 0 1.2400 -4.5400 0.0000 C 0 0 0 0 0 0 2.0700 -5.0200 0.0000 C 0 0 0 0 0 0 2.9000 -4.5400 0.0000 C 0 0 0 0 0 0 3.7300 -5.0200 0.0000 C 0 0 0 0 0 0 3.7300 -5.9800 0.0000 C 0 0 0 0 0 0 2.9000 -6.4500 0.0000 C 0 0 0 0 0 0 2.0700 -5.9800 0.0000 C 0 0 0 0 0 0 -6.2100 0.7200 0.0000 C 0 0 0 0 0 0 -6.2100 -0.2400 0.0000 C 0 0 0 0 0 0 -5.3800 -0.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 29 1 0 3 4 1 0 3 27 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 27 28 1 0 28 29 1 0 M END > (3614) R854158 > (3614) C22H23N3O2S2 > (3614) 425.575653076172 > (3614) > (3614) 46 > (3614) F > (3614) 3 > (3614) MyriaScreenII > (3614) http://myriascreen.com/ > (3614) s1c2c(c3c1nc(n(c3=O)CC=C)SCC(=O)NCCc1ccccc1)CCC2 > (3614) 2-(4-oxo-3-prop-2-enyl(3,5,6,7-tetrahydrocyclopenta[1,2-b]pyrimidino[5,4-d]thi ophen-2-ylthio))-N-(2-phenylethyl)acetamide > (3614) 5 > (3614) 4 > (3614) 7 > (3614) -5.57257509231567 > (3614) 5.43811893463135 > (3614) 2 > (3614) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -3.6600 -0.7000 0.0000 S 0 0 0 0 0 0 -4.4700 -0.2300 0.0000 C 0 0 0 0 0 0 -4.4700 0.7000 0.0000 C 0 0 0 0 0 0 -2.8500 0.7000 0.0000 C 0 0 0 0 0 0 -2.8500 -0.2300 0.0000 C 0 0 0 0 0 0 -2.0300 -0.7000 0.0000 N 0 0 0 0 0 0 -1.2200 -0.2300 0.0000 C 0 0 0 0 0 0 -1.2200 0.7000 0.0000 N 0 0 0 0 0 0 -2.0300 1.1700 0.0000 C 0 0 0 0 0 0 -2.0300 2.1100 0.0000 O 0 0 0 0 0 0 -0.4100 1.1700 0.0000 C 0 0 0 0 0 0 0.4100 0.7000 0.0000 C 0 0 0 0 0 0 1.2200 1.1700 0.0000 C 0 0 0 0 0 0 -0.4100 -0.7000 0.0000 S 0 0 0 0 0 0 -0.4100 -1.6400 0.0000 C 0 0 0 0 0 0 0.4100 -2.1100 0.0000 C 0 0 0 0 0 0 1.2200 -1.6400 0.0000 O 0 0 0 0 0 0 0.4100 -3.0500 0.0000 N 0 0 0 0 0 0 1.2200 -3.5200 0.0000 C 0 0 0 0 0 0 2.0300 -3.0500 0.0000 C 0 0 0 0 0 0 2.8500 -3.5200 0.0000 C 0 0 0 0 0 0 2.8500 -4.4600 0.0000 C 0 0 0 0 0 0 2.0300 -4.9300 0.0000 C 0 0 0 0 0 0 1.2200 -4.4600 0.0000 C 0 0 0 0 0 0 2.0300 -5.8700 0.0000 O 0 0 0 0 0 0 2.8500 -6.3400 0.0000 C 0 0 0 0 0 0 3.6600 -5.8700 0.0000 O 0 0 0 0 0 0 -6.1000 0.7000 0.0000 C 0 0 0 0 0 0 -6.1000 -0.2300 0.0000 C 0 0 0 0 0 0 -5.2900 -0.7000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 30 1 0 3 4 1 0 3 28 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 28 29 1 0 29 30 1 0 M END > (3615) R854204 > (3615) C21H19N3O4S2 > (3615) 441.531677246094 > (3615) > (3615) 46 > (3615) G > (3615) 3 > (3615) MyriaScreenII > (3615) http://myriascreen.com/ > (3615) s1c2c(c3c1nc(n(c3=O)CC=C)SCC(=O)Nc1ccc3c(c1)OCO3)CCC2 > (3615) N-(2H-benzo[d]1,3-dioxolen-5-yl)-2-(4-oxo-3-prop-2-enyl(3,5,6,7-tetrahydrocycl openta[1,2-b]pyrimidino[5,4-d]thiophen-2-ylthio))acetamide > (3615) 7 > (3615) 4 > (3615) 5 > (3615) -4.96857261657715 > (3615) 3.73141145706177 > (3615) 4 > (3615) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.5300 -0.9700 0.0000 S 0 0 0 0 0 0 -3.3700 -0.4900 0.0000 C 0 0 0 0 0 0 -3.3700 0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 N 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 N 0 0 0 0 0 0 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 1.9500 0.0000 O 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 1.6900 0.4900 0.0000 C 0 0 0 0 0 0 2.5300 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 S 0 0 0 0 0 0 1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 2.5300 -0.9700 0.0000 C 0 0 0 0 0 0 2.5300 -1.9500 0.0000 O 0 0 0 0 0 0 3.3700 -0.4900 0.0000 N 0 0 0 0 0 0 4.2200 -0.9700 0.0000 C 0 0 0 0 0 0 5.0600 -0.4900 0.0000 O 0 0 0 0 0 0 4.2200 -1.9500 0.0000 N 0 0 0 0 0 0 -4.2200 0.9700 0.0000 C 0 0 0 0 0 0 -5.0600 0.4900 0.0000 C 0 0 0 0 0 0 -5.0600 -0.4900 0.0000 C 0 0 0 0 0 0 -4.2200 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 25 1 0 3 4 1 0 3 22 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (3616) R854484 > (3616) C16H18N4O3S2 > (3616) 378.47607421875 > (3616) > (3616) 46 > (3616) H > (3616) 3 > (3616) MyriaScreenII > (3616) http://myriascreen.com/ > (3616) s1c2c(c3c1nc(n(c3=O)CC=C)SCC(=O)NC(=O)N)CCCC2 > (3616) N-(???methyl)-2-(4-oxo-3-prop-2-enyl(3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3 -d]pyrimidin-2-ylthio))acetamide > (3616) 7 > (3616) 4 > (3616) 5 > (3616) -4.17305564880371 > (3616) 2.21079611778259 > (3616) 3 > (3616) 3 $$$$ 12131116032D http://www.chemnavigator.com 27 31 0 0 0 0 0 0 0 0999 V2000 -2.8900 -1.6700 0.0000 C 0 0 0 0 0 0 -2.8900 -2.6300 0.0000 C 0 0 0 0 0 0 -2.0700 -3.1000 0.0000 S 0 0 0 0 0 0 -1.2400 -2.6300 0.0000 C 0 0 0 0 0 0 -1.2400 -1.6700 0.0000 C 0 0 0 0 0 0 -0.4100 -1.1900 0.0000 C 0 0 0 0 0 0 0.4100 -1.6700 0.0000 N 0 0 0 0 0 0 0.4100 -2.6300 0.0000 C 0 0 0 0 0 0 -0.4100 -3.1000 0.0000 N 0 0 0 0 0 0 1.2400 -3.1000 0.0000 C 0 0 0 0 0 0 -0.4100 -0.2400 0.0000 S 0 0 0 0 0 0 0.4100 0.2400 0.0000 C 0 0 0 0 0 0 0.4100 1.1900 0.0000 C 0 0 0 0 0 0 -0.4100 1.6700 0.0000 O 0 0 0 0 0 0 1.2400 1.6700 0.0000 C 0 0 0 0 0 0 2.0700 1.1900 0.0000 C 0 0 0 0 0 0 2.8900 1.6700 0.0000 C 0 0 0 0 0 0 2.8900 2.6300 0.0000 C 0 0 0 0 0 0 2.0700 3.1000 0.0000 C 0 0 0 0 0 0 1.2400 2.6300 0.0000 C 0 0 0 0 0 0 3.7200 3.1000 0.0000 O 0 0 0 0 0 0 4.5500 2.6300 0.0000 C 0 0 0 0 0 0 4.5500 1.6700 0.0000 C 0 0 0 0 0 0 3.7200 1.1900 0.0000 O 0 0 0 0 0 0 -3.7200 -3.1000 0.0000 C 0 0 0 0 0 0 -4.5500 -2.6300 0.0000 C 0 0 0 0 0 0 -4.5500 -1.6700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 27 1 0 2 3 1 0 2 25 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 24 1 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 22 23 1 0 23 24 1 0 25 26 1 0 26 27 1 0 M END > (3617) R854751 > (3617) C20H18N2O3S2 > (3617) 398.506591796875 > (3617) > (3617) 46 > (3617) A > (3617) 4 > (3617) MyriaScreenII > (3617) http://myriascreen.com/ > (3617) c12c(sc3c2c(nc(n3)C)SCC(=O)c2cc3c(cc2)OCCO3)CCC1 > (3617) 1-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-(2-methyl(5,6,7-trihydrocyclopenta[2,1 -b]pyrimidino[5,6-d]thiophen-4-ylthio))ethan-1-one > (3617) 5 > (3617) 4 > (3617) 4 > (3617) -5.1300687789917 > (3617) 4.38086652755737 > (3617) 3 > (3617) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 3.6500 1.4100 0.0000 C 0 0 0 0 0 0 4.4700 0.9400 0.0000 C 0 0 0 0 0 0 4.4700 0.0000 0.0000 S 0 0 0 0 0 0 3.6500 -0.4700 0.0000 C 0 0 0 0 0 0 2.8400 0.0000 0.0000 C 0 0 0 0 0 0 2.0300 -0.4700 0.0000 C 0 0 0 0 0 0 2.0300 -1.4100 0.0000 N 0 0 0 0 0 0 2.8400 -1.8700 0.0000 C 0 0 0 0 0 0 3.6500 -1.4100 0.0000 N 0 0 0 0 0 0 2.8400 -2.8100 0.0000 C 0 0 0 0 0 0 1.2200 0.0000 0.0000 S 0 0 0 0 0 0 0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 0.0000 0.0000 C 0 0 0 0 0 0 -0.4100 0.9400 0.0000 O 0 0 0 0 0 0 -1.2200 -0.4700 0.0000 N 0 0 0 0 0 0 -2.0300 0.0000 0.0000 C 0 0 0 0 0 0 -2.0300 0.9400 0.0000 C 0 0 0 0 0 0 -3.6500 0.9400 0.0000 C 0 0 0 0 0 0 -3.6500 0.0000 0.0000 C 0 0 0 0 0 0 -2.8400 -0.4700 0.0000 S 0 0 0 0 0 0 -4.4700 -0.4700 0.0000 C 0 0 0 0 0 0 -5.2800 0.0000 0.0000 C 0 0 0 0 0 0 -5.2800 0.9400 0.0000 C 0 0 0 0 0 0 -4.4700 1.4100 0.0000 C 0 0 0 0 0 0 -2.0300 1.8800 0.0000 C 0 0 0 0 0 0 -1.2200 2.3400 0.0000 N 0 0 0 0 0 0 5.2800 1.4100 0.0000 C 0 0 0 0 0 0 5.2800 2.3400 0.0000 C 0 0 0 0 0 0 4.4700 2.8100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 29 1 0 2 3 1 0 2 27 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 16 20 1 0 17 18 1 0 17 25 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 25 26 3 0 27 28 1 0 28 29 1 0 M END > (3618) R854840 > (3618) C21H20N4OS3 > (3618) 440.614166259766 > (3618) > (3618) 46 > (3618) B > (3618) 4 > (3618) MyriaScreenII > (3618) http://myriascreen.com/ > (3618) c12c(sc3c2c(nc(n3)C)SCC(=O)Nc2c(c3c(s2)CCCC3)C#N)CCC1 > (3618) N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))-2-(2-methyl(5,6,7-trihydr ocyclopenta[2,1-b]pyrimidino[5,6-d]thiophen-4-ylthio))acetamide > (3618) 5 > (3618) 4 > (3618) 3 > (3618) -5.72619771957397 > (3618) 5.90106678009033 > (3618) 1 > (3618) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -2.5400 -0.9800 0.0000 S 0 0 0 0 0 0 -3.3900 -0.4900 0.0000 C 0 0 0 0 0 0 -3.3900 0.4900 0.0000 C 0 0 0 0 0 0 -1.7000 0.4900 0.0000 C 0 0 0 0 0 0 -1.7000 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 -0.9800 0.0000 N 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 N 0 0 0 0 0 0 -0.8500 0.9800 0.0000 C 0 0 0 0 0 0 -0.8500 1.9600 0.0000 O 0 0 0 0 0 0 0.8500 0.9800 0.0000 C 0 0 0 0 0 0 0.8500 1.9600 0.0000 C 0 0 0 0 0 0 1.7000 2.4500 0.0000 C 0 0 0 0 0 0 0.8500 -0.9800 0.0000 S 0 0 0 0 0 0 1.7000 -0.4900 0.0000 C 0 0 0 0 0 0 2.5400 -0.9800 0.0000 C 0 0 0 0 0 0 3.3900 -0.4900 0.0000 N 0 0 0 0 0 0 4.2400 -0.9800 0.0000 C 0 0 0 0 0 0 4.2400 -1.9600 0.0000 C 0 0 0 0 0 0 5.0900 -2.4500 0.0000 C 0 0 0 0 0 0 5.9400 -1.9600 0.0000 C 0 0 0 0 0 0 5.9400 -0.9800 0.0000 C 0 0 0 0 0 0 5.0900 -0.4900 0.0000 C 0 0 0 0 0 0 6.7900 -2.4500 0.0000 F 0 0 0 0 0 0 2.5400 -1.9600 0.0000 O 0 0 0 0 0 0 -4.2400 0.9800 0.0000 C 0 0 0 0 0 0 -4.2400 1.9600 0.0000 C 0 0 0 0 0 0 -5.0900 2.4500 0.0000 C 0 0 0 0 0 0 -5.9400 1.9600 0.0000 C 0 0 0 0 0 0 -5.9400 0.9800 0.0000 C 0 0 0 0 0 0 -5.0900 0.4900 0.0000 C 0 0 0 0 0 0 -6.7900 2.4500 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 26 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 25 2 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 26 27 2 0 26 31 1 0 27 28 1 0 28 29 2 0 29 30 1 0 29 32 1 0 30 31 2 0 M END > (3619) R854891 > (3619) C23H17F2N3O2S2 > (3619) 469.535797119141 > (3619) > (3619) 46 > (3619) C > (3619) 4 > (3619) MyriaScreenII > (3619) http://myriascreen.com/ > (3619) s1cc(c2c1nc(n(c2=O)CC=C)SCC(Nc1ccc(cc1)F)=O)c1ccc(cc1)F > (3619) N-(4-fluorophenyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enyl(3-hydrothiopheno[ 2,3-d]pyrimidin-2-ylthio)]acetamide > (3619) 5 > (3619) 4 > (3619) 5 > (3619) -5.67990064620972 > (3619) 5.66243886947632 > (3619) 2 > (3619) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -3.2600 0.1700 0.0000 S 0 0 0 0 0 0 -4.0800 0.6400 0.0000 C 0 0 0 0 0 0 -4.0800 1.5900 0.0000 C 0 0 0 0 0 0 -2.4500 1.5900 0.0000 C 0 0 0 0 0 0 -2.4500 0.6400 0.0000 C 0 0 0 0 0 0 -1.6300 0.1700 0.0000 N 0 0 0 0 0 0 -0.8200 0.6400 0.0000 C 0 0 0 0 0 0 -0.8200 1.5900 0.0000 N 0 0 0 0 0 0 -1.6300 2.0600 0.0000 C 0 0 0 0 0 0 -1.6300 3.0000 0.0000 O 0 0 0 0 0 0 0.0000 2.0600 0.0000 C 0 0 0 0 0 0 0.8200 1.5900 0.0000 C 0 0 0 0 0 0 1.6300 2.0600 0.0000 C 0 0 0 0 0 0 0.0000 0.1700 0.0000 S 0 0 0 0 0 0 0.0000 -0.7700 0.0000 C 0 0 0 0 0 0 0.8200 -1.2400 0.0000 C 0 0 0 0 0 0 0.8200 -2.1800 0.0000 O 0 0 0 0 0 0 1.6300 -0.7700 0.0000 N 0 0 0 0 0 0 2.4500 -1.2400 0.0000 C 0 0 0 0 0 0 2.4500 -2.1800 0.0000 C 0 0 0 0 0 0 4.0800 -2.1800 0.0000 C 0 0 0 0 0 0 4.0800 -1.2400 0.0000 C 0 0 0 0 0 0 3.2600 -0.7700 0.0000 S 0 0 0 0 0 0 4.9000 -0.7700 0.0000 C 0 0 0 0 0 0 5.7100 -1.2400 0.0000 C 0 0 0 0 0 0 5.7100 -2.1800 0.0000 C 0 0 0 0 0 0 4.9000 -2.6500 0.0000 C 0 0 0 0 0 0 1.9800 -3.0000 0.0000 C 0 0 0 0 0 0 1.0300 -3.0000 0.0000 N 0 0 0 0 0 0 -5.7100 1.5900 0.0000 C 0 0 0 0 0 0 -5.7100 0.6400 0.0000 C 0 0 0 0 0 0 -4.9000 0.1700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 32 1 0 3 4 1 0 3 30 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 19 23 1 0 20 21 1 0 20 28 1 0 21 22 2 0 21 27 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 28 29 3 0 30 31 1 0 31 32 1 0 M END > (3620) R854999 > (3620) C23H22N4O2S3 > (3620) 482.651428222656 > (3620) > (3620) 46 > (3620) D > (3620) 4 > (3620) MyriaScreenII > (3620) http://myriascreen.com/ > (3620) s1c2c(c3c1nc(n(c3=O)CC=C)SCC(=O)Nc1c(c3c(s1)CCCC3)C#N)CCC2 > (3620) N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))-2-(4-oxo-3-prop-2-enyl(3, 5,6,7-tetrahydrocyclopenta[1,2-b]pyrimidino[5,4-d]thiophen-2-ylthio))acetamide > (3620) 6 > (3620) 4 > (3620) 5 > (3620) -5.74448013305664 > (3620) 5.41354179382324 > (3620) 2 > (3620) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -0.8400 -0.9700 0.0000 S 0 0 0 0 0 0 -1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 N 0 0 0 0 0 0 1.6900 -0.4800 0.0000 C 0 0 0 0 0 0 1.6900 0.4900 0.0000 N 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 1.9400 0.0000 N 0 0 0 0 0 0 1.6800 2.4300 0.0000 C 0 0 0 0 0 0 2.5300 1.9400 0.0000 C 0 0 0 0 0 0 2.5300 0.9700 0.0000 C 0 0 0 0 0 0 3.3700 0.4800 0.0000 C 0 0 0 0 0 0 4.2100 0.9700 0.0000 C 0 0 0 0 0 0 4.2100 1.9400 0.0000 C 0 0 0 0 0 0 3.3700 2.4300 0.0000 C 0 0 0 0 0 0 -2.5300 -0.9700 0.0000 C 0 0 0 0 0 0 -3.3700 -0.4800 0.0000 C 0 0 0 0 0 0 -4.2100 -0.9700 0.0000 C 0 0 0 0 0 0 -4.2100 -1.9400 0.0000 C 0 0 0 0 0 0 -3.3700 -2.4300 0.0000 C 0 0 0 0 0 0 -2.5300 -1.9400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (3621) R855081 > (3621) C19H15N3S > (3621) 317.414306640625 > (3621) > (3621) 46 > (3621) E > (3621) 4 > (3621) MyriaScreenII > (3621) http://myriascreen.com/ > (3621) s1c(cc2c1ncnc2NCc1ccccc1)c1ccccc1 > (3621) benzyl(6-phenylthiopheno[3,2-e]pyrimidin-4-yl)amine > (3621) 3 > (3621) 4 > (3621) 1 > (3621) -5.2405686378479 > (3621) 5.75296449661255 > (3621) 0 > (3621) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -3.3900 0.0000 0.0000 S 0 0 0 0 0 0 -4.2400 0.4900 0.0000 C 0 0 0 0 0 0 -4.2400 1.4700 0.0000 C 0 0 0 0 0 0 -2.5400 1.4700 0.0000 C 0 0 0 0 0 0 -2.5400 0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 0.0000 0.0000 N 0 0 0 0 0 0 -0.8500 0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 1.4700 0.0000 N 0 0 0 0 0 0 -1.6900 1.9600 0.0000 C 0 0 0 0 0 0 -1.6900 2.9300 0.0000 O 0 0 0 0 0 0 0.0000 1.9600 0.0000 C 0 0 0 0 0 0 0.8500 1.4700 0.0000 C 0 0 0 0 0 0 1.6900 1.9600 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0.0000 -0.9800 0.0000 C 0 0 0 0 0 0 0.8500 -1.4700 0.0000 C 0 0 0 0 0 0 0.8500 -2.4500 0.0000 O 0 0 0 0 0 0 1.6900 -0.9800 0.0000 N 0 0 0 0 0 0 2.5400 -1.4700 0.0000 C 0 0 0 0 0 0 3.3900 -0.9800 0.0000 C 0 0 0 0 0 0 4.2400 -1.4700 0.0000 C 0 0 0 0 0 0 4.2400 -2.4500 0.0000 C 0 0 0 0 0 0 5.0800 -2.9300 0.0000 C 0 0 0 0 0 0 5.9300 -2.4500 0.0000 C 0 0 0 0 0 0 5.9300 -1.4700 0.0000 C 0 0 0 0 0 0 5.0800 -0.9800 0.0000 C 0 0 0 0 0 0 -5.0800 1.9600 0.0000 C 0 0 0 0 0 0 -5.9300 1.4700 0.0000 C 0 0 0 0 0 0 -5.9300 0.4900 0.0000 C 0 0 0 0 0 0 -5.0800 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 30 1 0 3 4 1 0 3 27 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (3622) R855286 > (3622) C23H25N3O2S2 > (3622) 439.602508544922 > (3622) > (3622) 46 > (3622) F > (3622) 4 > (3622) MyriaScreenII > (3622) http://myriascreen.com/ > (3622) s1c2c(c3c1nc(n(c3=O)CC=C)SCC(=O)NCCc1ccccc1)CCCC2 > (3622) 2-(4-oxo-3-prop-2-enyl(3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]pyrimidin-2 -ylthio))-N-(2-phenylethyl)acetamide > (3622) 5 > (3622) 4 > (3622) 7 > (3622) -5.80367183685303 > (3622) 5.93529081344604 > (3622) 2 > (3622) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.8400 0.9700 0.0000 N 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 -1.6900 0.4900 0.0000 S 0 0 0 0 0 0 -2.5300 0.9700 0.0000 C 0 0 0 0 0 0 -3.3700 0.4900 0.0000 N 0 0 0 0 0 0 -4.2200 0.9700 0.0000 N 0 0 0 0 0 0 -4.2200 1.9500 0.0000 N 0 0 0 0 0 0 -2.5300 1.9500 0.0000 N 0 0 0 0 0 0 -3.3700 -0.4900 0.0000 C 0 0 0 0 0 0 -4.2200 -0.9700 0.0000 C 0 0 0 0 0 0 -4.2200 -1.9500 0.0000 C 0 0 0 0 0 0 -3.3700 -2.4300 0.0000 C 0 0 0 0 0 0 -2.5300 -1.9500 0.0000 C 0 0 0 0 0 0 -2.5300 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -0.4900 0.0000 O 0 0 0 0 0 0 1.6900 0.4900 0.0000 C 0 0 0 0 0 0 1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 2.5300 -0.9700 0.0000 C 0 0 0 0 0 0 3.3700 -0.4900 0.0000 C 0 0 0 0 0 0 3.3700 0.4900 0.0000 C 0 0 0 0 0 0 2.5300 0.9700 0.0000 C 0 0 0 0 0 0 2.5300 1.9500 0.0000 O 0 0 0 0 0 0 3.3700 2.4300 0.0000 C 0 0 0 0 0 0 4.2200 1.9500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 9 2 0 6 7 1 0 6 10 1 0 7 8 2 0 8 9 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (3623) R855707 > (3623) C17H17N5O2S > (3623) 355.420471191406 > (3623) > (3623) 46 > (3623) G > (3623) 4 > (3623) MyriaScreenII > (3623) http://myriascreen.com/ > (3623) N(C(CSc1n(nnn1)c1ccccc1)=O)c1ccccc1OCC > (3623) N-(2-ethoxyphenyl)-2-(1-phenyl(1,2,3,4-tetraazol-5-ylthio))acetamide > (3623) 7 > (3623) 4 > (3623) 5 > (3623) -4.79797649383545 > (3623) 4.36390113830566 > (3623) 2 > (3623) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -2.0400 -4.4800 0.0000 S 0 0 0 0 0 0 -2.8600 -4.0100 0.0000 C 0 0 0 0 0 0 -2.8600 -3.0600 0.0000 C 0 0 0 0 0 0 -1.2200 -3.0600 0.0000 C 0 0 0 0 0 0 -1.2200 -4.0100 0.0000 C 0 0 0 0 0 0 -0.4100 -4.4800 0.0000 N 0 0 0 0 0 0 0.4100 -4.0100 0.0000 C 0 0 0 0 0 0 0.4100 -3.0600 0.0000 N 0 0 0 0 0 0 -0.4100 -2.5900 0.0000 C 0 0 0 0 0 0 -0.4100 -1.6500 0.0000 S 0 0 0 0 0 0 0.4100 -1.1800 0.0000 C 0 0 0 0 0 0 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 1.2200 0.2400 0.0000 N 0 0 0 0 0 0 1.2200 1.1800 0.0000 C 0 0 0 0 0 0 2.0400 1.6500 0.0000 C 0 0 0 0 0 0 2.0400 2.5900 0.0000 N 0 0 0 0 0 0 1.2200 3.0600 0.0000 N 0 0 0 0 0 0 0.4100 2.5900 0.0000 C 0 0 0 0 0 0 -0.5300 2.5900 0.0000 C 0 0 0 0 0 0 1.2200 4.0100 0.0000 C 0 0 0 0 0 0 2.8600 3.0600 0.0000 C 0 0 0 0 0 0 3.6700 2.5900 0.0000 C 0 0 0 0 0 0 4.4900 3.0600 0.0000 C 0 0 0 0 0 0 4.4900 4.0100 0.0000 C 0 0 0 0 0 0 3.6700 4.4800 0.0000 C 0 0 0 0 0 0 2.8600 4.0100 0.0000 C 0 0 0 0 0 0 2.8600 1.1800 0.0000 O 0 0 0 0 0 0 -0.4100 0.2400 0.0000 O 0 0 0 0 0 0 1.2200 -4.4800 0.0000 C 0 0 0 0 0 0 -4.4900 -3.0600 0.0000 C 0 0 0 0 0 0 -4.4900 -4.0100 0.0000 C 0 0 0 0 0 0 -3.6700 -4.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 32 1 0 3 4 1 0 3 30 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 29 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 28 2 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 15 27 2 0 16 17 1 0 16 21 1 0 17 18 1 0 17 20 1 0 18 19 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 30 31 1 0 31 32 1 0 M END > (3624) R856029 > (3624) C23H23N5O2S2 > (3624) 465.600128173828 > (3624) > (3624) 46 > (3624) H > (3624) 4 > (3624) MyriaScreenII > (3624) http://myriascreen.com/ > (3624) s1c2c(c3c1nc(nc3SCC(Nc1c(n(n(c1C)C)c1ccccc1)=O)=O)C)CCC2 > (3624) N-(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))-2-(2-methyl(5,6,7-trihydrocy clopenta[1,2-b]pyrimidino[5,6-d]thiophen-4-ylthio))acetamide > (3624) 7 > (3624) 4 > (3624) 3 > (3624) -5.65844392776489 > (3624) 5.05791854858398 > (3624) 2 > (3624) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -4.4800 -0.9400 0.0000 S 0 0 0 0 0 0 -5.3000 -0.4700 0.0000 C 0 0 0 0 0 0 -5.3000 0.4700 0.0000 C 0 0 0 0 0 0 -3.6700 0.4700 0.0000 C 0 0 0 0 0 0 -3.6700 -0.4700 0.0000 C 0 0 0 0 0 0 -2.8500 -0.9400 0.0000 N 0 0 0 0 0 0 -2.0400 -0.4700 0.0000 C 0 0 0 0 0 0 -2.0400 0.4700 0.0000 N 0 0 0 0 0 0 -2.8500 0.9400 0.0000 C 0 0 0 0 0 0 -2.8500 1.8800 0.0000 O 0 0 0 0 0 0 -1.2200 0.9400 0.0000 C 0 0 0 0 0 0 -0.4100 0.4700 0.0000 C 0 0 0 0 0 0 0.4100 0.9400 0.0000 C 0 0 0 0 0 0 -1.2200 -0.9400 0.0000 S 0 0 0 0 0 0 -0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 0.4100 -0.9400 0.0000 C 0 0 0 0 0 0 0.4100 -1.8800 0.0000 O 0 0 0 0 0 0 1.2200 -0.4700 0.0000 C 0 0 0 0 0 0 2.0400 -0.9400 0.0000 C 0 0 0 0 0 0 2.8500 -0.4700 0.0000 N 0 0 0 0 0 0 2.8500 0.4700 0.0000 C 0 0 0 0 0 0 2.0400 0.9400 0.0000 C 0 0 0 0 0 0 3.6700 0.9400 0.0000 C 0 0 0 0 0 0 3.6700 -0.9400 0.0000 C 0 0 0 0 0 0 4.4800 -0.4700 0.0000 C 0 0 0 0 0 0 5.3000 -0.9400 0.0000 O 0 0 0 0 0 0 6.1100 -0.4700 0.0000 C 0 0 0 0 0 0 6.1100 0.4700 0.0000 C 0 0 0 0 0 0 4.4800 0.4700 0.0000 C 0 0 0 0 0 0 2.0400 -1.8800 0.0000 C 0 0 0 0 0 0 -6.1100 0.9400 0.0000 C 0 0 0 0 0 0 -6.1100 -0.9400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 32 1 0 3 4 1 0 3 31 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 18 22 1 0 19 20 1 0 19 30 1 0 20 21 1 0 20 24 1 0 21 22 2 0 21 23 1 0 24 25 1 0 25 26 1 0 25 29 2 0 26 27 1 0 27 28 2 0 28 29 1 0 M END > (3625) R856371 > (3625) C24H25N3O3S2 > (3625) 467.612915039063 > (3625) > (3625) 46 > (3625) A > (3625) 5 > (3625) MyriaScreenII > (3625) http://myriascreen.com/ > (3625) s1c(c(c2c1nc(n(c2=O)CC=C)SCC(=O)c1c(n(c(c1)C)Cc1occc1)C)C)C > (3625) 2-{2-[1-(2-furylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethylthio}-5,6-dimethyl- 3-prop-2-enyl-3-hydrothiopheno[2,3-d]pyrimidin-4-one > (3625) 6 > (3625) 4 > (3625) 8 > (3625) -5.89980840682983 > (3625) 5.58109426498413 > (3625) 3 > (3625) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -1.2500 -1.4500 0.0000 S 0 0 0 0 0 0 -2.0900 -0.9600 0.0000 C 0 0 0 0 0 0 -2.0900 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 C 0 0 0 0 0 0 0.4200 -1.4500 0.0000 N 0 0 0 0 0 0 1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 1.2500 0.0000 0.0000 N 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 1.4500 0.0000 O 0 0 0 0 0 0 2.0900 0.4800 0.0000 C 0 0 0 0 0 0 2.9200 0.0000 0.0000 C 0 0 0 0 0 0 3.7600 0.4800 0.0000 C 0 0 0 0 0 0 2.0900 -1.4500 0.0000 S 0 0 0 0 0 0 -2.9200 0.4800 0.0000 C 0 0 0 0 0 0 -3.7600 0.0000 0.0000 C 0 0 0 0 0 0 -3.7600 -0.9600 0.0000 C 0 0 0 0 0 0 -2.9200 -1.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 18 1 0 3 4 1 0 3 15 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 14 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (3626) R856738 > (3626) C13H14N2OS2 > (3626) 278.399047851563 > (3626) > (3626) 46 > (3626) B > (3626) 5 > (3626) MyriaScreenII > (3626) http://myriascreen.com/ > (3626) s1c2c(c3c1[nH]c(n(c3=O)CC=C)=S)CCCC2 > (3626) 3-prop-2-enyl-2-thioxo-1,3,5,6,7,8-hexahydrobenzo[b]thiopheno[2,3-d]pyrimidin- 4-one > (3626) 3 > (3626) 4 > (3626) 2 > (3626) -3.79934310913086 > (3626) 2.01768827438354 > (3626) 1 > (3626) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.4200 0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 1.2200 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 S 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 0.7300 0.0000 N 0 0 0 0 0 0 -3.7800 1.2100 0.0000 N 0 0 0 0 0 0 -3.7800 2.1800 0.0000 N 0 0 0 0 0 0 -2.1000 2.1800 0.0000 N 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 -2.9400 -2.1800 0.0000 C 0 0 0 0 0 0 -3.7800 -1.7000 0.0000 C 0 0 0 0 0 0 -3.7800 -0.7300 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 O 0 0 0 0 0 0 1.2600 1.2200 0.0000 N 0 0 0 0 0 0 2.1000 0.7300 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 2.9400 -0.7200 0.0000 C 0 0 0 0 0 0 3.7800 -0.2400 0.0000 C 0 0 0 0 0 0 3.7800 0.7300 0.0000 C 0 0 0 0 0 0 2.9400 1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 16 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (3627) R856800 > (3627) C15H13N5OS > (3627) 311.367309570313 > (3627) > (3627) 46 > (3627) C > (3627) 5 > (3627) MyriaScreenII > (3627) http://myriascreen.com/ > (3627) C(CSc1n(nnn1)c1ccccc1)(=O)Nc1ccccc1 > (3627) N-phenyl-2-(1-phenyl(1,2,3,4-tetraazol-5-ylthio))acetamide > (3627) 6 > (3627) 4 > (3627) 3 > (3627) -4.47144365310669 > (3627) 3.90761280059814 > (3627) 1 > (3627) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 26 0 0 0 0 0 0 0 0999 V2000 -0.4000 -2.3000 0.0000 S 0 0 0 0 0 0 -1.2000 -1.8400 0.0000 C 0 0 0 0 0 0 -1.2000 -0.9200 0.0000 C 0 0 0 0 0 0 0.4000 -0.9200 0.0000 C 0 0 0 0 0 0 0.4000 -1.8400 0.0000 C 0 0 0 0 0 0 1.2000 -2.3000 0.0000 N 0 0 0 0 0 0 2.0000 -1.8400 0.0000 C 0 0 0 0 0 0 2.0000 -0.9200 0.0000 N 0 0 0 0 0 0 1.2000 -0.4600 0.0000 C 0 0 0 0 0 0 1.2000 0.4600 0.0000 N 0 0 0 0 0 0 2.0000 0.9200 0.0000 N 0 0 0 0 0 0 2.0000 1.8400 0.0000 N 0 0 0 0 0 0 0.4000 1.8400 0.0000 C 0 0 0 0 0 0 0.4000 0.9200 0.0000 C 0 0 0 0 0 0 -0.4000 0.4600 0.0000 C 0 0 0 0 0 0 -1.2000 0.9200 0.0000 C 0 0 0 0 0 0 -1.2000 1.8400 0.0000 C 0 0 0 0 0 0 -0.4000 2.3100 0.0000 C 0 0 0 0 0 0 2.7900 -2.3100 0.0000 C 0 0 0 0 0 0 -2.7900 -0.9200 0.0000 C 0 0 0 0 0 0 -2.7900 -1.8400 0.0000 C 0 0 0 0 0 0 -2.0000 -2.3000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 22 1 0 3 4 1 0 3 20 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 19 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 1 0 21 22 1 0 M END > (3628) R856908 > (3628) C16H13N5S > (3628) 307.37890625 > (3628) > (3628) 46 > (3628) D > (3628) 5 > (3628) MyriaScreenII > (3628) http://myriascreen.com/ > (3628) s1c2c(c3c1nc(nc3n1nnc3c1cccc3)C)CCC2 > (3628) 4-benzotriazolyl-2-methyl-5,6,7-trihydrocyclopenta[1,2-b]pyrimidino[5,4-d]thio phene > (3628) 5 > (3628) 4 > (3628) 0 > (3628) -4.65614557266235 > (3628) 3.81557679176331 > (3628) 0 > (3628) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.4200 0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 S 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 0.7300 0.0000 N 0 0 0 0 0 0 -3.7800 1.2100 0.0000 N 0 0 0 0 0 0 -3.7800 2.1800 0.0000 N 0 0 0 0 0 0 -2.1000 2.1800 0.0000 N 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 -2.9400 -2.1800 0.0000 C 0 0 0 0 0 0 -3.7800 -1.7000 0.0000 C 0 0 0 0 0 0 -3.7800 -0.7300 0.0000 C 0 0 0 0 0 0 1.2600 1.2200 0.0000 O 0 0 0 0 0 0 2.1000 0.7300 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 2.9400 -0.7200 0.0000 C 0 0 0 0 0 0 3.7800 -0.2400 0.0000 C 0 0 0 0 0 0 3.7800 0.7300 0.0000 C 0 0 0 0 0 0 2.9400 1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (3629) R856932 > (3629) C15H14N4OS > (3629) 298.368530273438 > (3629) > (3629) 46 > (3629) E > (3629) 5 > (3629) MyriaScreenII > (3629) http://myriascreen.com/ > (3629) C(CSc1n(nnn1)c1ccccc1)Oc1ccccc1 > (3629) [2-(1-phenyl-1,2,3,4-tetraazol-5-ylthio)ethoxy]benzene > (3629) 5 > (3629) 4 > (3629) 4 > (3629) -4.66298151016235 > (3629) 4.36496686935425 > (3629) 1 > (3629) 0 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -3.7500 -0.5500 0.0000 S 0 0 0 0 0 0 -4.5800 -0.0600 0.0000 C 0 0 0 0 0 0 -4.5800 0.9000 0.0000 C 0 0 0 0 0 0 -2.9200 0.9000 0.0000 C 0 0 0 0 0 0 -2.9200 -0.0600 0.0000 C 0 0 0 0 0 0 -2.0800 -0.5500 0.0000 N 0 0 0 0 0 0 -1.2500 -0.0600 0.0000 C 0 0 0 0 0 0 -1.2500 0.9000 0.0000 N 0 0 0 0 0 0 -2.0800 1.3800 0.0000 C 0 0 0 0 0 0 -2.0800 2.3400 0.0000 O 0 0 0 0 0 0 -0.4200 1.3800 0.0000 C 0 0 0 0 0 0 0.4200 0.9000 0.0000 C 0 0 0 0 0 0 1.2500 1.3800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.5500 0.0000 S 0 0 0 0 0 0 0.4200 -0.0600 0.0000 C 0 0 0 0 0 0 1.2500 -0.5500 0.0000 C 0 0 0 0 0 0 1.2500 -1.5100 0.0000 O 0 0 0 0 0 0 2.0800 -0.0600 0.0000 N 0 0 0 0 0 0 2.9200 -0.5500 0.0000 C 0 0 0 0 0 0 2.9200 -1.5100 0.0000 C 0 0 0 0 0 0 4.5800 -1.5100 0.0000 C 0 0 0 0 0 0 4.5800 -0.5500 0.0000 C 0 0 0 0 0 0 3.7500 -0.0600 0.0000 S 0 0 0 0 0 0 5.4200 -0.0600 0.0000 C 0 0 0 0 0 0 6.2500 -0.5500 0.0000 C 0 0 0 0 0 0 6.2500 -1.5100 0.0000 C 0 0 0 0 0 0 5.4200 -1.9900 0.0000 C 0 0 0 0 0 0 2.4300 -2.3400 0.0000 C 0 0 0 0 0 0 1.4700 -2.3400 0.0000 N 0 0 0 0 0 0 -5.4200 1.3800 0.0000 C 0 0 0 0 0 0 -6.2500 0.9000 0.0000 C 0 0 0 0 0 0 -6.2500 -0.0600 0.0000 C 0 0 0 0 0 0 -5.4200 -0.5500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 33 1 0 3 4 1 0 3 30 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 19 23 1 0 20 21 1 0 20 28 1 0 21 22 2 0 21 27 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 28 29 3 0 30 31 1 0 31 32 1 0 32 33 1 0 M END > (3630) R857017 > (3630) C24H24N4O2S3 > (3630) 496.678314208984 > (3630) > (3630) 46 > (3630) F > (3630) 5 > (3630) MyriaScreenII > (3630) http://myriascreen.com/ > (3630) s1c2c(c3c1nc(n(c3=O)CC=C)SCC(=O)Nc1c(c3c(s1)CCCC3)C#N)CCCC2 > (3630) N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))-2-(4-oxo-3-prop-2-enyl(3, 5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]pyrimidin-2-ylthio))acetamide > (3630) 6 > (3630) 4 > (3630) 5 > (3630) -5.97557640075684 > (3630) 5.9107141494751 > (3630) 2 > (3630) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.7300 0.0000 N 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 2.1900 0.0000 N 0 0 0 0 0 0 -0.4200 2.1900 0.0000 N 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 0.7300 0.0000 S 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 0.7300 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 2.9400 -0.7300 0.0000 C 0 0 0 0 0 0 3.7800 -0.2400 0.0000 C 0 0 0 0 0 0 3.7800 0.7300 0.0000 C 0 0 0 0 0 0 2.9400 1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 0.7300 0.0000 C 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7000 0.0000 C 0 0 0 0 0 0 -1.2600 -2.1900 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 -3.7800 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 15 16 1 0 15 22 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (3631) R857041 > (3631) C18H15N3S > (3631) 305.4033203125 > (3631) > (3631) 46 > (3631) G > (3631) 5 > (3631) MyriaScreenII > (3631) http://myriascreen.com/ > (3631) n12c(nnc1SCc1ccccc1)cc(c1c2cccc1)C > (3631) 5-methyl-1-(phenylmethylthio)-10-hydro-1,2,4-triazolo[4,3-a]quinoline > (3631) 3 > (3631) 4 > (3631) 2 > (3631) -5.3119535446167 > (3631) 5.87899255752563 > (3631) 0 > (3631) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -0.8200 -1.6600 0.0000 S 0 0 0 0 0 0 -1.6400 -1.1800 0.0000 C 0 0 0 0 0 0 -1.6400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.1800 0.0000 C 0 0 0 0 0 0 0.8200 -1.6600 0.0000 N 0 0 0 0 0 0 1.6400 -1.1800 0.0000 C 0 0 0 0 0 0 1.6400 -0.2400 0.0000 N 0 0 0 0 0 0 0.8200 0.2400 0.0000 C 0 0 0 0 0 0 0.8200 1.1800 0.0000 O 0 0 0 0 0 0 2.4600 0.2400 0.0000 N 0 0 0 0 0 0 3.2800 -0.2400 0.0000 C 0 0 0 0 0 0 4.1000 0.2400 0.0000 C 0 0 0 0 0 0 3.2800 1.6600 0.0000 C 0 0 0 0 0 0 2.4600 1.1800 0.0000 C 0 0 0 0 0 0 1.6400 1.6600 0.0000 C 0 0 0 0 0 0 3.2800 -1.1800 0.0000 C 0 0 0 0 0 0 -2.4600 0.2400 0.0000 C 0 0 0 0 0 0 -3.2800 -0.2400 0.0000 C 0 0 0 0 0 0 -4.1000 0.2400 0.0000 C 0 0 0 0 0 0 -4.1000 1.1800 0.0000 C 0 0 0 0 0 0 -3.2800 1.6600 0.0000 C 0 0 0 0 0 0 -2.4600 1.1800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 18 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 11 15 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (3632) R857122 > (3632) C18H15N3OS > (3632) 321.402709960938 > (3632) > (3632) 46 > (3632) H > (3632) 5 > (3632) MyriaScreenII > (3632) http://myriascreen.com/ > (3632) s1cc(c2c1ncn(c2=O)n1c(ccc1C)C)c1ccccc1 > (3632) 3-(2,5-dimethylpyrrolyl)-5-phenyl-3-hydrothiopheno[2,3-d]pyrimidin-4-one > (3632) 4 > (3632) 4 > (3632) 0 > (3632) -5.07279968261719 > (3632) 5.12971258163452 > (3632) 1 > (3632) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.4200 0.7300 0.0000 C 0 0 0 0 0 0 -1.2700 1.2200 0.0000 C 0 0 0 0 0 0 -1.2700 2.1900 0.0000 S 0 0 0 0 0 0 -2.1100 2.6800 0.0000 C 0 0 0 0 0 0 -2.1200 3.6600 0.0000 N 0 0 0 0 0 0 -2.9600 4.1400 0.0000 N 0 0 0 0 0 0 -3.8000 3.6500 0.0000 N 0 0 0 0 0 0 -2.9500 2.1900 0.0000 N 0 0 0 0 0 0 -1.2700 4.1500 0.0000 C 0 0 0 0 0 0 -0.4300 3.6600 0.0000 C 0 0 0 0 0 0 0.4100 4.1500 0.0000 C 0 0 0 0 0 0 0.4100 5.1200 0.0000 C 0 0 0 0 0 0 -0.4300 5.6100 0.0000 C 0 0 0 0 0 0 -1.2800 5.1200 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 O 0 0 0 0 0 0 0.4200 1.2200 0.0000 N 0 0 0 0 0 0 1.2700 0.7400 0.0000 C 0 0 0 0 0 0 1.2700 -0.2400 0.0000 C 0 0 0 0 0 0 2.1100 -0.7200 0.0000 C 0 0 0 0 0 0 2.9500 -0.2400 0.0000 C 0 0 0 0 0 0 2.9500 0.7400 0.0000 C 0 0 0 0 0 0 2.1100 1.2200 0.0000 C 0 0 0 0 0 0 3.8000 -0.7200 0.0000 C 0 0 0 0 0 0 4.6400 -0.2400 0.0000 C 0 0 0 0 0 0 3.8000 -1.7000 0.0000 C 0 0 0 0 0 0 3.8000 0.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 16 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > (3633) R857475 > (3633) C19H21N5OS > (3633) 367.474853515625 > (3633) > (3633) 46 > (3633) A > (3633) 6 > (3633) MyriaScreenII > (3633) http://myriascreen.com/ > (3633) C(CSc1n(nnn1)c1ccccc1)(=O)Nc1ccc(cc1)C(C)(C)C > (3633) N-[4-(tert-butyl)phenyl]-2-(1-phenyl(1,2,3,4-tetraazol-5-ylthio))acetamide > (3633) 6 > (3633) 4 > (3633) 3 > (3633) -5.39195585250854 > (3633) 5.88861846923828 > (3633) 1 > (3633) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.8700 -0.9500 0.0000 S 0 0 0 0 0 0 -3.6900 -0.4700 0.0000 C 0 0 0 0 0 0 -3.6900 0.4700 0.0000 C 0 0 0 0 0 0 -2.0500 0.4700 0.0000 C 0 0 0 0 0 0 -2.0500 -0.4700 0.0000 C 0 0 0 0 0 0 -1.2300 -0.9500 0.0000 N 0 0 0 0 0 0 -0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 0.4700 0.0000 N 0 0 0 0 0 0 -1.2300 0.9500 0.0000 C 0 0 0 0 0 0 -1.2300 1.8900 0.0000 O 0 0 0 0 0 0 0.4100 0.9500 0.0000 C 0 0 0 0 0 0 1.2300 0.4700 0.0000 C 0 0 0 0 0 0 2.0500 0.9500 0.0000 C 0 0 0 0 0 0 0.4100 -0.9500 0.0000 S 0 0 0 0 0 0 1.2300 -0.4700 0.0000 C 0 0 0 0 0 0 2.0500 -0.9500 0.0000 C 0 0 0 0 0 0 2.0500 -1.8900 0.0000 O 0 0 0 0 0 0 2.8700 -0.4700 0.0000 C 0 0 0 0 0 0 3.6900 -0.9500 0.0000 S 0 0 0 0 0 0 4.5100 -0.4700 0.0000 C 0 0 0 0 0 0 4.5100 0.4700 0.0000 C 0 0 0 0 0 0 2.8700 0.4700 0.0000 C 0 0 0 0 0 0 -4.5100 0.9500 0.0000 C 0 0 0 0 0 0 -4.5100 -0.9500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 24 1 0 3 4 1 0 3 23 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (3634) R857513 > (3634) C17H16N2O2S3 > (3634) 376.524322509766 > (3634) > (3634) 46 > (3634) B > (3634) 6 > (3634) MyriaScreenII > (3634) http://myriascreen.com/ > (3634) s1c(c(c2c1nc(n(c2=O)CC=C)SCC(=O)c1sccc1)C)C > (3634) 5,6-dimethyl-2-(2-oxo-2-(2-thienyl)ethylthio)-3-prop-2-enyl-3-hydrothiopheno[2 ,3-d]pyrimidin-4-one > (3634) 4 > (3634) 4 > (3634) 6 > (3634) -4.74770355224609 > (3634) 3.45109081268311 > (3634) 2 > (3634) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.4200 -2.4400 0.0000 S 0 0 0 0 0 0 -1.2700 -1.9500 0.0000 C 0 0 0 0 0 0 -1.2700 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 0.4200 -1.9500 0.0000 C 0 0 0 0 0 0 1.2700 -2.4400 0.0000 N 0 0 0 0 0 0 2.1100 -1.9500 0.0000 C 0 0 0 0 0 0 2.1100 -0.9800 0.0000 N 0 0 0 0 0 0 1.2700 -0.4900 0.0000 C 0 0 0 0 0 0 1.2700 0.4900 0.0000 O 0 0 0 0 0 0 2.1100 0.9700 0.0000 C 0 0 0 0 0 0 2.9500 0.4900 0.0000 C 0 0 0 0 0 0 3.8000 0.9700 0.0000 C 0 0 0 0 0 0 3.8000 1.9500 0.0000 C 0 0 0 0 0 0 2.9500 2.4400 0.0000 C 0 0 0 0 0 0 2.1100 1.9500 0.0000 C 0 0 0 0 0 0 1.2700 2.4400 0.0000 Cl 0 0 0 0 0 0 4.6400 2.4400 0.0000 Cl 0 0 0 0 0 0 -2.1100 -0.4900 0.0000 C 0 0 0 0 0 0 -2.9500 -0.9700 0.0000 C 0 0 0 0 0 0 -3.8000 -0.4900 0.0000 C 0 0 0 0 0 0 -3.8000 0.4900 0.0000 C 0 0 0 0 0 0 -2.9500 0.9700 0.0000 C 0 0 0 0 0 0 -2.1100 0.4900 0.0000 C 0 0 0 0 0 0 -4.6400 0.9700 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 18 1 0 15 16 2 0 16 17 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 M END > (3635) R857599 > (3635) C18H9Cl3N2OS > (3635) 407.706451416016 > (3635) > (3635) 46 > (3635) C > (3635) 6 > (3635) MyriaScreenII > (3635) http://myriascreen.com/ > (3635) s1cc(c2c1ncnc2Oc1ccc(cc1Cl)Cl)c1ccc(cc1)Cl > (3635) 2,4-dichloro-1-[5-(4-chlorophenyl)thiopheno[3,2-e]pyrimidin-4-yloxy]benzene > (3635) 3 > (3635) 3 > (3635) 2 > (3635) -5.5873851776123 > (3635) 6.16766929626465 > (3635) 1 > (3635) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 29 0 0 0 0 0 0 0 0999 V2000 -0.4100 -3.8100 0.0000 S 0 0 0 0 0 0 -1.2400 -3.3300 0.0000 C 0 0 0 0 0 0 -1.2400 -2.3800 0.0000 C 0 0 0 0 0 0 0.4100 -2.3800 0.0000 C 0 0 0 0 0 0 0.4100 -3.3300 0.0000 C 0 0 0 0 0 0 1.2400 -3.8100 0.0000 N 0 0 0 0 0 0 2.0600 -3.3300 0.0000 C 0 0 0 0 0 0 2.0600 -2.3800 0.0000 N 0 0 0 0 0 0 1.2400 -1.9000 0.0000 C 0 0 0 0 0 0 1.2400 -0.9500 0.0000 N 0 0 0 0 0 0 2.0600 -0.4800 0.0000 C 0 0 0 0 0 0 2.0600 0.4800 0.0000 C 0 0 0 0 0 0 1.2400 0.9500 0.0000 N 0 0 0 0 0 0 0.4100 0.4800 0.0000 C 0 0 0 0 0 0 0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 1.2400 1.9000 0.0000 C 0 0 0 0 0 0 2.0600 2.3800 0.0000 C 0 0 0 0 0 0 2.0600 3.3300 0.0000 C 0 0 0 0 0 0 1.2400 3.8100 0.0000 C 0 0 0 0 0 0 0.4100 3.3300 0.0000 C 0 0 0 0 0 0 0.4100 2.3800 0.0000 C 0 0 0 0 0 0 2.8900 -3.8100 0.0000 C 0 0 0 0 0 0 -2.8900 -2.3800 0.0000 C 0 0 0 0 0 0 -2.8900 -3.3300 0.0000 C 0 0 0 0 0 0 -2.0600 -3.8100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 25 1 0 3 4 1 0 3 23 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 22 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 23 24 1 0 24 25 1 0 M END > (3636) R858048 > (3636) C20H22N4S > (3636) 350.487640380859 > (3636) > (3636) 46 > (3636) D > (3636) 6 > (3636) MyriaScreenII > (3636) http://myriascreen.com/ > (3636) s1c2c(c3c1nc(nc3N1CCN(CC1)c1ccccc1)C)CCC2 > (3636) 2-methyl-4-(4-phenylpiperazinyl)-5,6,7-trihydrocyclopenta[1,2-b]pyrimidino[5,4 -d]thiophene > (3636) 4 > (3636) 4 > (3636) 0 > (3636) -5.45334720611572 > (3636) 5.57459783554077 > (3636) 0 > (3636) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -1.2300 -0.9400 0.0000 C 0 0 0 0 0 0 -1.2300 -1.8800 0.0000 C 0 0 0 0 0 0 -0.4100 -2.3600 0.0000 S 0 0 0 0 0 0 0.4100 -1.8900 0.0000 C 0 0 0 0 0 0 0.4100 -0.9400 0.0000 C 0 0 0 0 0 0 1.2300 -0.4700 0.0000 C 0 0 0 0 0 0 2.0400 -0.9400 0.0000 N 0 0 0 0 0 0 2.0400 -1.8800 0.0000 C 0 0 0 0 0 0 1.2300 -2.3600 0.0000 N 0 0 0 0 0 0 2.8500 -2.3500 0.0000 C 0 0 0 0 0 0 1.2300 0.4700 0.0000 N 0 0 0 0 0 0 2.0400 0.9400 0.0000 N 0 0 0 0 0 0 2.0400 1.8900 0.0000 C 0 0 0 0 0 0 0.4100 1.8900 0.0000 C 0 0 0 0 0 0 0.4100 0.9400 0.0000 C 0 0 0 0 0 0 -0.4100 0.4700 0.0000 C 0 0 0 0 0 0 2.8600 2.3600 0.0000 C 0 0 0 0 0 0 -2.0400 -2.3600 0.0000 C 0 0 0 0 0 0 -2.8600 -1.8800 0.0000 C 0 0 0 0 0 0 -2.8600 -0.9400 0.0000 C 0 0 0 0 0 0 -2.0400 -0.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (3637) R858366 > (3637) C16H18N4S > (3637) 298.411865234375 > (3637) > (3637) 46 > (3637) E > (3637) 6 > (3637) MyriaScreenII > (3637) http://myriascreen.com/ > (3637) c12c(sc3c1c(nc(n3)C)n1nc(cc1C)C)CCCC2 > (3637) 4-(3,5-dimethylpyrazolyl)-2-methyl-5,6,7,8-tetrahydrobenzo[b]thiopheno[2,3-d]p yrimidine > (3637) 4 > (3637) 4 > (3637) 0 > (3637) -4.84487581253052 > (3637) 4.60250473022461 > (3637) 0 > (3637) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.6800 -1.4500 0.0000 S 0 0 0 0 0 0 -2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 -2.5200 0.0000 0.0000 C 0 0 0 0 0 0 -0.8400 0.0000 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -1.4500 0.0000 N 0 0 0 0 0 0 0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 0.8400 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 1.4500 0.0000 O 0 0 0 0 0 0 1.6800 0.4800 0.0000 C 0 0 0 0 0 0 2.5200 0.0000 0.0000 C 0 0 0 0 0 0 3.3600 0.4800 0.0000 C 0 0 0 0 0 0 1.6800 -1.4500 0.0000 S 0 0 0 0 0 0 2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 3.3600 -1.4500 0.0000 C 0 0 0 0 0 0 4.2000 -0.9700 0.0000 N 0 0 0 0 0 0 -3.3600 0.4800 0.0000 C 0 0 0 0 0 0 -4.2000 0.0000 0.0000 C 0 0 0 0 0 0 -4.2000 -0.9700 0.0000 C 0 0 0 0 0 0 -3.3600 -1.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 21 1 0 3 4 1 0 3 18 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 3 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (3638) R858404 > (3638) C15H15N3OS2 > (3638) 317.435729980469 > (3638) > (3638) 46 > (3638) F > (3638) 6 > (3638) MyriaScreenII > (3638) http://myriascreen.com/ > (3638) s1c2c(c3c1nc(n(c3=O)CC=C)SCC#N)CCCC2 > (3638) 2-(4-oxo-3-prop-2-enyl-3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]pyrimidin-2 -ylthio)ethanenitrile > (3638) 4 > (3638) 4 > (3638) 4 > (3638) -4.28963041305542 > (3638) 2.83301711082459 > (3638) 1 > (3638) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 -0.4100 -2.3500 0.0000 S 0 0 0 0 0 0 -1.2200 -1.8800 0.0000 C 0 0 0 0 0 0 -1.2200 -0.9400 0.0000 C 0 0 0 0 0 0 0.4100 -0.9400 0.0000 C 0 0 0 0 0 0 0.4100 -1.8800 0.0000 C 0 0 0 0 0 0 1.2200 -2.3500 0.0000 N 0 0 0 0 0 0 2.0400 -1.8800 0.0000 C 0 0 0 0 0 0 2.0400 -0.9400 0.0000 N 0 0 0 0 0 0 1.2200 -0.4700 0.0000 C 0 0 0 0 0 0 1.2200 0.4700 0.0000 N 0 0 0 0 0 0 0.4100 0.9400 0.0000 C 0 0 0 0 0 0 0.4100 1.8800 0.0000 C 0 0 0 0 0 0 2.0400 1.8800 0.0000 C 0 0 0 0 0 0 2.0400 0.9400 0.0000 N 0 0 0 0 0 0 2.8500 2.3500 0.0000 C 0 0 0 0 0 0 -0.4100 0.4700 0.0000 C 0 0 0 0 0 0 -2.0400 -0.4700 0.0000 C 0 0 0 0 0 0 -2.8500 -0.9400 0.0000 C 0 0 0 0 0 0 -2.8500 -1.8800 0.0000 C 0 0 0 0 0 0 -2.0400 -2.3500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 20 1 0 3 4 1 0 3 17 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 15 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (3639) R858579 > (3639) C15H16N4S > (3639) 284.385009765625 > (3639) > (3639) 46 > (3639) G > (3639) 6 > (3639) MyriaScreenII > (3639) http://myriascreen.com/ > (3639) s1c2c(c3c1ncnc3n1c(cc(n1)C)C)CCCC2 > (3639) 4-(3,5-dimethylpyrazolyl)-5,6,7,8-tetrahydrobenzo[b]thiopheno[2,3-d]pyrimidine > (3639) 4 > (3639) 4 > (3639) 0 > (3639) -4.69517278671265 > (3639) 4.38351154327393 > (3639) 0 > (3639) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 21 0 0 0 0 0 0 0 0999 V2000 -1.1800 -1.3600 0.0000 S 0 0 0 0 0 0 -1.9600 -0.9100 0.0000 C 0 0 0 0 0 0 -1.9600 0.0000 0.0000 C 0 0 0 0 0 0 -0.3900 0.0000 0.0000 C 0 0 0 0 0 0 -0.3900 -0.9100 0.0000 C 0 0 0 0 0 0 0.3900 -1.3600 0.0000 N 0 0 0 0 0 0 1.1800 -0.9100 0.0000 C 0 0 0 0 0 0 1.1800 0.0000 0.0000 N 0 0 0 0 0 0 0.3900 0.4500 0.0000 C 0 0 0 0 0 0 0.3900 1.3600 0.0000 N 0 0 0 0 0 0 1.9600 1.3600 0.0000 N 0 0 0 0 0 0 1.9600 0.4500 0.0000 C 0 0 0 0 0 0 2.7400 0.0000 0.0000 C 0 0 0 0 0 0 3.5300 0.4500 0.0000 C 0 0 0 0 0 0 1.9600 -1.3600 0.0000 C 0 0 0 0 0 0 -3.5300 0.0000 0.0000 C 0 0 0 0 0 0 -3.5300 -0.9100 0.0000 C 0 0 0 0 0 0 -2.7400 -1.3600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 18 1 0 3 4 1 0 3 16 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 15 1 0 8 9 1 0 8 12 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 16 17 1 0 17 18 1 0 M END > (3640) R858587 > (3640) C13H14N4S > (3640) 258.347106933594 > (3640) > (3640) 46 > (3640) H > (3640) 6 > (3640) MyriaScreenII > (3640) http://myriascreen.com/ > (3640) s1c2c(c3c1nc(n1c3nnc1CC)C)CCC2 > (3640) 3-ethyl-5-methyl-4,8,9,10-tetrahydrocyclopenta[1,2-b]1,2,4-triazolo[4',3'-1,6] pyrimidino[5,4-d]thiophene > (3640) 4 > (3640) 4 > (3640) 1 > (3640) -4.36655282974243 > (3640) 3.70253276824951 > (3640) 0 > (3640) 0 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 -0.8600 0.0100 0.0000 N 0 0 0 0 0 0 0.0100 0.4900 0.0000 C 0 0 0 0 0 0 0.8600 -0.0100 0.0000 N 0 0 0 0 0 0 0.8600 -1.0000 0.0000 C 0 0 0 0 0 0 -0.0100 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7400 -1.4900 0.0000 O 0 0 0 0 0 0 1.7400 -1.5100 0.0000 C 0 0 0 0 0 0 0.0100 1.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 9 2 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 2 0 M END > (3641) ST085505 > (3641) C5H8N2O2 > (3641) 128.130798339844 > (3641) > (3641) 46 > (3641) A > (3641) 7 > (3641) MyriaScreenII > (3641) http://myriascreen.com/ > (3641) N1C(NC(C)CC1=O)=O > (3641) 6-methyl-1,3,5,6-tetrahydropyrimidine-2,4-dione > (3641) 4 > (3641) 4 > (3641) 0 > (3641) -2.08374238014221 > (3641) -0.872036397457123 > (3641) 2 > (3641) 2 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 -0.4400 1.0000 0.0000 C 0 0 0 0 0 0 -0.4400 -0.0100 0.0000 C 0 0 0 0 0 0 0.4300 -0.5100 0.0000 C 0 0 0 0 0 0 1.3000 -0.0100 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.5000 0.0000 C 0 0 0 0 0 0 2.1600 1.4900 0.0000 O 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 0.0000 0.0000 N 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 8 9 1 0 8 10 1 0 M END > (3642) ST085510 > (3642) C8H11NO > (3642) 137.18147277832 > (3642) > (3642) 46 > (3642) B > (3642) 7 > (3642) MyriaScreenII > (3642) http://myriascreen.com/ > (3642) c1cc(ccc1C(N)C)O > (3642) 4-(aminoethyl)phenol > (3642) 2 > (3642) 4 > (3642) 1 > (3642) -2.73127675056458 > (3642) 1.15853714942932 > (3642) 1 > (3642) 3 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 Cl 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 2 0 2 3 2 0 2 4 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 M END > (3643) ST085511 > (3643) C7H4ClFO2 > (3643) 174.558670043945 > (3643) > (3643) 46 > (3643) C > (3643) 7 > (3643) MyriaScreenII > (3643) http://myriascreen.com/ > (3643) c1(C(=O)O)c(Cl)cccc1F > (3643) 2-chloro-6-fluorobenzoic acid > (3643) 2 > (3643) 4 > (3643) 2 > (3643) -3.2351701259613 > (3643) 2.69865012168884 > (3643) 2 > (3643) 1 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 1.2000 1.8500 0.0000 N 0 0 0 0 0 0 1.2000 0.9200 0.0000 C 0 0 0 0 0 0 0.3900 0.4500 0.0000 N 0 0 0 0 0 0 -0.4000 0.9200 0.0000 C 0 0 0 0 0 0 -0.4000 1.8500 0.0000 C 0 0 0 0 0 0 0.3900 -0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 -0.9300 0.0000 C 0 0 0 0 0 0 -1.2000 -0.4700 0.0000 O 0 0 0 0 0 0 -0.4100 -1.8500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > (3644) ST085521 > (3644) C5H7N3O > (3644) 125.13020324707 > (3644) > (3644) 46 > (3644) D > (3644) 7 > (3644) MyriaScreenII > (3644) http://myriascreen.com/ > (3644) n1cn(CC(=O)N)cc1 > (3644) 2-imidazolylacetamide > (3644) 4 > (3644) 4 > (3644) 2 > (3644) -2.00951242446899 > (3644) -1.09582602977753 > (3644) 1 > (3644) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 0.4100 0.3100 0.0000 S 0 0 0 0 0 0 -0.4000 0.8900 0.0000 C 0 0 0 0 0 0 -0.0900 1.8500 0.0000 N 0 0 0 0 0 0 0.9100 1.8500 0.0000 C 0 0 0 0 0 0 1.2200 0.8900 0.0000 C 0 0 0 0 0 0 2.2000 0.6800 0.0000 C 0 0 0 0 0 0 2.8700 1.4200 0.0000 C 0 0 0 0 0 0 2.5700 2.3800 0.0000 C 0 0 0 0 0 0 1.5800 2.6000 0.0000 N 0 0 0 0 0 0 3.2400 3.1200 0.0000 O 0 0 0 0 0 0 2.5000 -0.2700 0.0000 C 0 0 0 0 0 0 1.8300 -1.0100 0.0000 C 0 0 0 0 0 0 2.1300 -1.9600 0.0000 C 0 0 0 0 0 0 3.1100 -2.1700 0.0000 C 0 0 0 0 0 0 3.7800 -1.4300 0.0000 C 0 0 0 0 0 0 3.4700 -0.4800 0.0000 C 0 0 0 0 0 0 3.4200 -3.1200 0.0000 O 0 0 0 0 0 0 -1.3500 0.5800 0.0000 N 0 0 0 0 0 0 -2.0900 1.2500 0.0000 C 0 0 0 0 0 0 -1.8900 2.2300 0.0000 C 0 0 0 0 0 0 -2.6300 2.8900 0.0000 C 0 0 0 0 0 0 -3.5800 2.5800 0.0000 C 0 0 0 0 0 0 -3.7800 1.6000 0.0000 C 0 0 0 0 0 0 -3.0400 0.9400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 8 10 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (3645) ST085646 > (3645) C18H15N3O2S > (3645) 337.402130126953 > (3645) > (3645) 46 > (3645) E > (3645) 7 > (3645) MyriaScreenII > (3645) http://myriascreen.com/ > (3645) s1c(nc2c1C(CC(=O)N2)c1ccc(cc1)O)Nc1ccccc1 > (3645) 7-(4-hydroxyphenyl)-2-(phenylamino)-4,6,7-trihydro-1,3-thiazolo[4,5-b]pyridin- 5-one > (3645) 5 > (3645) 4 > (3645) 1 > (3645) -4.15895795822144 > (3645) 2.94997572898865 > (3645) 2 > (3645) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 0.5700 -1.3300 0.0000 C 0 0 0 0 0 0 0.5800 -2.3200 0.0000 C 0 0 0 0 0 0 -0.2000 -2.9500 0.0000 N 0 0 0 0 0 0 -1.1700 -2.7300 0.0000 C 0 0 0 0 0 0 -1.6100 -1.8400 0.0000 C 0 0 0 0 0 0 -1.1800 -0.9400 0.0000 N 0 0 0 0 0 0 -0.2100 -0.7100 0.0000 C 0 0 0 0 0 0 0.0100 0.2900 0.0000 C 0 0 0 0 0 0 -0.7400 0.9700 0.0000 C 0 0 0 0 0 0 -0.5200 1.9700 0.0000 C 0 0 0 0 0 0 0.4600 2.2800 0.0000 C 0 0 0 0 0 0 1.2100 1.5800 0.0000 C 0 0 0 0 0 0 0.9900 0.5900 0.0000 C 0 0 0 0 0 0 0.6700 3.2500 0.0000 O 0 0 0 0 0 0 -0.0600 3.9300 0.0000 C 0 0 0 0 0 0 -1.8000 -0.1600 0.0000 C 0 0 0 0 0 0 -1.6700 0.1700 0.0000 O 0 0 0 0 0 0 -2.7900 -0.3200 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7700 0.0000 C 0 0 0 0 0 0 -3.1500 -2.6000 0.0000 C 0 0 0 0 0 0 -2.7100 -3.4900 0.0000 C 0 0 0 0 0 0 -1.7200 -3.5500 0.0000 C 0 0 0 0 0 0 1.4400 -2.8100 0.0000 C 0 0 0 0 0 0 2.3000 -2.3200 0.0000 C 0 0 0 0 0 0 2.3000 -1.3300 0.0000 C 0 0 0 0 0 0 1.4400 -0.8400 0.0000 C 0 0 0 0 0 0 1.4400 -0.4800 0.0000 O 0 0 0 0 0 0 3.1500 -2.8100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 2 0 4 22 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 16 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 16 17 2 0 16 18 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 1 0 24 25 1 0 24 28 1 0 25 26 1 0 26 27 2 0 M END > (3646) ST085757 > (3646) C23H24N2O3 > (3646) 376.455230712891 > (3646) > (3646) 46 > (3646) F > (3646) 7 > (3646) MyriaScreenII > (3646) http://myriascreen.com/ > (3646) C12=C(Nc3ccccc3N(C1c1ccc(cc1)OC)C(=O)C)CC(CC2=O)C > (3646) 10-acetyl-11-(4-methoxyphenyl)-3-methyl-1-oxo-2,3,4-trihydro-5H,11H-benzo[b]be nzo[2,1-f]1,4-diazepine > (3646) 5 > (3646) 4 > (3646) 0 > (3646) -4.92835664749146 > (3646) 3.90377259254456 > (3646) 3 > (3646) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 2.1600 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 F 0 0 0 0 0 0 -2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 2.1600 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 2.1600 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 O 0 0 0 0 0 0 3.0300 1.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 15 1 0 2 3 1 0 2 11 2 0 3 4 1 0 4 5 1 0 4 10 2 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 17 1 0 M END > (3647) ST085771 > (3647) C13H10FNO2 > (3647) 231.226348876953 > (3647) > (3647) 46 > (3647) G > (3647) 7 > (3647) MyriaScreenII > (3647) http://myriascreen.com/ > (3647) c1(c(Nc2cc(F)ccc2)cccc1)C(=O)O > (3647) 2-[(3-fluorophenyl)amino]benzoic acid > (3647) 3 > (3647) 4 > (3647) 2 > (3647) -3.85046100616455 > (3647) 3.53299951553345 > (3647) 2 > (3647) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 0.8600 1.3200 0.0000 C 0 0 0 0 0 0 0.8600 0.3200 0.0000 C 0 0 0 0 0 0 1.7200 -0.1800 0.0000 O 0 0 0 0 0 0 1.7200 -1.1700 0.0000 C 0 0 0 0 0 0 2.5800 -1.6700 0.0000 O 0 0 0 0 0 0 0.8600 -1.6700 0.0000 C 0 0 0 0 0 0 0.8700 -2.6700 0.0000 C 0 0 0 0 0 0 0.0000 -3.1600 0.0000 O 0 0 0 0 0 0 -0.8700 -2.6600 0.0000 C 0 0 0 0 0 0 -0.8600 -1.6600 0.0000 C 0 0 0 0 0 0 -0.0100 -1.1800 0.0000 C 0 0 0 0 0 0 -0.5200 -0.3100 0.0000 C 0 0 0 0 0 0 -0.0200 0.5700 0.0000 C 0 0 0 0 0 0 -0.5200 1.4400 0.0000 C 0 0 0 0 0 0 -1.5300 1.4300 0.0000 C 0 0 0 0 0 0 -2.0300 0.5500 0.0000 C 0 0 0 0 0 0 -1.5200 -0.3100 0.0000 C 0 0 0 0 0 0 -2.0400 2.3000 0.0000 C 0 0 0 0 0 0 -1.5400 3.1600 0.0000 C 0 0 0 0 0 0 -1.7200 -1.1600 0.0000 C 0 0 0 0 0 0 -2.2400 -0.8600 0.0000 N 0 0 0 0 0 0 -1.7300 -3.1600 0.0000 N 0 0 0 0 0 0 1.7300 -3.1600 0.0000 C 0 0 0 0 0 0 1.7200 1.8200 0.0000 O 0 0 0 0 0 0 1.7200 2.8200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 23 1 0 8 9 1 0 9 10 2 0 9 22 1 0 10 11 1 0 10 20 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 20 21 3 0 24 25 1 0 M END > (3648) ST085786 > (3648) C19H22N2O4 > (3648) 342.394744873047 > (3648) > (3648) 46 > (3648) H > (3648) 7 > (3648) MyriaScreenII > (3648) http://myriascreen.com/ > (3648) C(OC)COC(=O)C1=C(C)OC(N)=C(C1c1ccc(cc1)CC)C#N > (3648) 2-methoxyethyl 6-amino-5-cyano-4-(4-ethylphenyl)-2-methyl-4H-pyran-3-carboxyla te > (3648) 6 > (3648) 4 > (3648) 5 > (3648) -4.31934976577759 > (3648) 2.79141998291016 > (3648) 4 > (3648) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 1.3300 1.7600 0.0000 C 0 0 0 0 0 0 1.3300 0.7600 0.0000 C 0 0 0 0 0 0 2.1900 0.2600 0.0000 O 0 0 0 0 0 0 2.1900 -0.7400 0.0000 C 0 0 0 0 0 0 3.0600 -1.2400 0.0000 O 0 0 0 0 0 0 1.3300 -1.2400 0.0000 C 0 0 0 0 0 0 1.3400 -2.2300 0.0000 C 0 0 0 0 0 0 0.4700 -2.7300 0.0000 O 0 0 0 0 0 0 -0.4000 -2.2300 0.0000 C 0 0 0 0 0 0 -0.3900 -1.2300 0.0000 C 0 0 0 0 0 0 0.4600 -0.7400 0.0000 C 0 0 0 0 0 0 -0.0500 0.1300 0.0000 C 0 0 0 0 0 0 0.4600 1.0000 0.0000 C 0 0 0 0 0 0 -0.0500 1.8800 0.0000 C 0 0 0 0 0 0 -1.0600 1.8700 0.0000 C 0 0 0 0 0 0 -1.5600 0.9900 0.0000 C 0 0 0 0 0 0 -1.0500 0.1200 0.0000 C 0 0 0 0 0 0 -1.5600 2.7300 0.0000 O 0 0 0 0 0 0 -2.5600 2.7200 0.0000 C 0 0 0 0 0 0 -3.0600 1.8500 0.0000 C 0 0 0 0 0 0 -1.2500 -0.7200 0.0000 C 0 0 0 0 0 0 -1.7700 -0.4200 0.0000 N 0 0 0 0 0 0 -1.2600 -2.7200 0.0000 N 0 0 0 0 0 0 2.2000 -2.7300 0.0000 C 0 0 0 0 0 0 2.1900 2.2600 0.0000 O 0 0 0 0 0 0 2.1900 3.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 25 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 24 1 0 8 9 1 0 9 10 2 0 9 23 1 0 10 11 1 0 10 21 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 19 20 1 0 21 22 3 0 25 26 1 0 M END > (3649) ST085787 > (3649) C19H22N2O5 > (3649) 358.394165039063 > (3649) > (3649) 46 > (3649) A > (3649) 8 > (3649) MyriaScreenII > (3649) http://myriascreen.com/ > (3649) C(OC)COC(C1=C(C)OC(=C(C1c1ccc(cc1)OCC)C#N)N)=O > (3649) 2-methoxyethyl 6-amino-5-cyano-4-(4-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxyl ate > (3649) 7 > (3649) 4 > (3649) 6 > (3649) -4.21071863174438 > (3649) 2.32148694992065 > (3649) 5 > (3649) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 O 0 0 0 0 0 0 2.6000 1.2500 0.0000 O 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 O 0 0 0 0 0 0 0.0000 1.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 11 13 2 0 14 15 2 0 14 16 1 0 M END > (3650) ST085801 > (3650) C11H13NO4 > (3650) 223.228561401367 > (3650) > (3650) 46 > (3650) B > (3650) 8 > (3650) MyriaScreenII > (3650) http://myriascreen.com/ > (3650) c1ccccc1CNC(CC(O)=O)C(=O)O > (3650) 2-[benzylamino]butanedioic acid > (3650) 5 > (3650) 4 > (3650) 7 > (3650) -2.622145652771 > (3650) 0.152981579303741 > (3650) 4 > (3650) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 O 0 0 0 0 0 0 3.0300 -0.5000 0.0000 N 0 0 0 0 0 0 3.0300 1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 1 0 13 16 1 0 14 15 1 0 M END > (3651) ST085807 > (3651) C13H14N2O2 > (3651) 230.26643371582 > (3651) > (3651) 46 > (3651) C > (3651) 8 > (3651) MyriaScreenII > (3651) http://myriascreen.com/ > (3651) c1cc2c(cc1)cc(cc2)NC(=O)C(N)CO > (3651) 2-amino-3-hydroxy-N-(2-naphthyl)propanamide > (3651) 4 > (3651) 4 > (3651) 3 > (3651) -3.05455160140991 > (3651) 0.76461535692215 > (3651) 2 > (3651) 4 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 0.1100 -0.9700 0.0000 C 0 0 0 0 0 0 -0.7300 -0.4900 0.0000 C 0 0 0 0 0 0 -0.7300 0.4900 0.0000 C 0 0 0 0 0 0 0.1100 0.9700 0.0000 C 0 0 0 0 0 0 1.0900 0.9700 0.0000 C 0 0 0 0 0 0 1.5700 0.1300 0.0000 C 0 0 0 0 0 0 1.0900 -0.9700 0.0000 C 0 0 0 0 0 0 -1.5700 0.9700 0.0000 O 0 0 0 0 0 0 -1.5700 -0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 M END > (3652) ST085813 > (3652) C7H14O2 > (3652) 130.186965942383 > (3652) > (3652) 46 > (3652) D > (3652) 8 > (3652) MyriaScreenII > (3652) http://myriascreen.com/ > (3652) C1C(C(CCCC1)O)O > (3652) cycloheptane-1,2-diol > (3652) 2 > (3652) 4 > (3652) 2 > (3652) -2.69372534751892 > (3652) 0.855980277061462 > (3652) 2 > (3652) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -3.0800 -3.0800 0.0000 C 0 0 0 0 0 0 -3.9200 -2.6000 0.0000 C 0 0 0 0 0 0 -3.9200 -1.6200 0.0000 C 0 0 0 0 0 0 -3.0800 -1.1400 0.0000 C 0 0 0 0 0 0 -2.2400 -1.6200 0.0000 C 0 0 0 0 0 0 -2.2400 -2.6000 0.0000 C 0 0 0 0 0 0 -1.4000 -3.0800 0.0000 C 0 0 0 0 0 0 -1.4000 -4.0600 0.0000 O 0 0 0 0 0 0 -0.5500 -2.6000 0.0000 N 0 0 0 0 0 0 -0.5500 -1.6200 0.0000 C 0 0 0 0 0 0 0.2900 -1.1400 0.0000 C 0 0 0 0 0 0 0.2900 -0.1600 0.0000 C 0 0 0 0 0 0 1.9800 -0.1600 0.0000 C 0 0 0 0 0 0 2.4600 0.6800 0.0000 C 0 0 0 0 0 0 1.9800 1.5200 0.0000 C 0 0 0 0 0 0 2.4600 2.3700 0.0000 C 0 0 0 0 0 0 3.4400 2.3700 0.0000 C 0 0 0 0 0 0 3.9200 1.5200 0.0000 C 0 0 0 0 0 0 3.4400 0.6800 0.0000 C 0 0 0 0 0 0 3.9200 3.2100 0.0000 O 0 0 0 0 0 0 3.4400 4.0600 0.0000 C 0 0 0 0 0 0 1.9800 -1.1400 0.0000 N 0 0 0 0 0 0 1.1200 -1.6200 0.0000 O 0 0 0 0 0 0 -3.0800 -0.1600 0.0000 O 0 0 0 0 0 0 -3.9200 0.3200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 24 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 23 1 0 12 13 1 0 13 14 1 0 13 22 2 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 1 0 22 23 1 0 24 25 1 0 M END > (3653) ST085884 > (3653) C19H18N2O4 > (3653) 338.363006591797 > (3653) > (3653) 46 > (3653) E > (3653) 8 > (3653) MyriaScreenII > (3653) http://myriascreen.com/ > (3653) c1ccc(cc1C(NCc1cc(no1)c1ccc(cc1)OC)=O)OC > (3653) (3-methoxyphenyl)-N-{[3-(4-methoxyphenyl)isoxazol-5-yl]methyl}carboxamide > (3653) 6 > (3653) 4 > (3653) 4 > (3653) -4.51724481582642 > (3653) 3.52027273178101 > (3653) 4 > (3653) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.2200 2.4300 0.0000 N 0 0 0 0 0 0 0.6200 3.0000 0.0000 C 0 0 0 0 0 0 1.5900 2.7600 0.0000 C 0 0 0 0 0 0 1.9000 1.8300 0.0000 C 0 0 0 0 0 0 1.2000 1.0800 0.0000 N 0 0 0 0 0 0 1.4900 0.1200 0.0000 C 0 0 0 0 0 0 0.8200 -0.6000 0.0000 O 0 0 0 0 0 0 2.4700 -0.1200 0.0000 C 0 0 0 0 0 0 2.7400 -1.0600 0.0000 C 0 0 0 0 0 0 3.7000 -1.3200 0.0000 C 0 0 0 0 0 0 3.9600 -2.3100 0.0000 C 0 0 0 0 0 0 3.2700 -2.9800 0.0000 C 0 0 0 0 0 0 3.5800 -3.9600 0.0000 F 0 0 0 0 0 0 2.3100 -2.7400 0.0000 C 0 0 0 0 0 0 2.0400 -1.7800 0.0000 C 0 0 0 0 0 0 2.8600 1.5900 0.0000 C 0 0 0 0 0 0 3.5600 2.3300 0.0000 C 0 0 0 0 0 0 3.2400 3.2700 0.0000 C 0 0 0 0 0 0 2.2800 3.5100 0.0000 C 0 0 0 0 0 0 0.3100 3.9600 0.0000 O 0 0 0 0 0 0 -0.6700 3.9600 0.0000 N 0 0 0 0 0 0 -1.0100 3.0500 0.0000 C 0 0 0 0 0 0 -1.9900 2.8800 0.0000 C 0 0 0 0 0 0 -2.6200 3.6500 0.0000 C 0 0 0 0 0 0 -3.6300 3.4800 0.0000 C 0 0 0 0 0 0 -3.9600 2.5500 0.0000 C 0 0 0 0 0 0 -3.3200 1.7800 0.0000 C 0 0 0 0 0 0 -2.3300 1.9500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 22 1 0 2 3 1 0 2 20 1 0 3 4 2 0 3 19 1 0 4 5 1 0 4 16 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 9 15 2 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (3654) ST085886 > (3654) C22H16FN3O2 > (3654) 373.386474609375 > (3654) > (3654) 46 > (3654) F > (3654) 8 > (3654) MyriaScreenII > (3654) http://myriascreen.com/ > (3654) n1c(c2c(NC(=O)Cc3ccc(cc3)F)cccc2)onc1c1ccccc1 > (3654) 2-(4-fluorophenyl)-N-[2-(3-phenyl(1,2,4-oxadiazol-5-yl))phenyl]acetamide > (3654) 5 > (3654) 4 > (3654) 2 > (3654) -4.99220609664917 > (3654) 4.59341669082642 > (3654) 2 > (3654) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -4.6300 0.5000 0.0000 C 0 0 0 0 0 0 -3.7700 1.0000 0.0000 C 0 0 0 0 0 0 -2.9000 0.5000 0.0000 C 0 0 0 0 0 0 -2.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.7700 -1.0000 0.0000 C 0 0 0 0 0 0 -4.6300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.9500 -0.8100 0.0000 N 0 0 0 0 0 0 -1.3600 0.0000 0.0000 C 0 0 0 0 0 0 -0.3600 0.0000 0.0000 C 0 0 0 0 0 0 0.1400 -0.8700 0.0000 C 0 0 0 0 0 0 1.1400 -0.8700 0.0000 N 0 0 0 0 0 0 1.6400 0.0000 0.0000 C 0 0 0 0 0 0 2.6400 0.0000 0.0000 C 0 0 0 0 0 0 3.1400 -0.8700 0.0000 C 0 0 0 0 0 0 4.1400 -0.8700 0.0000 N 0 0 0 0 0 0 4.6300 0.0000 0.0000 C 0 0 0 0 0 0 4.1400 0.8700 0.0000 C 0 0 0 0 0 0 3.1400 0.8700 0.0000 C 0 0 0 0 0 0 1.1400 0.8700 0.0000 O 0 0 0 0 0 0 -1.9500 0.8100 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 20 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 19 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (3655) ST085890 > (3655) C15H14N4O > (3655) 266.302520751953 > (3655) > (3655) 46 > (3655) G > (3655) 8 > (3655) MyriaScreenII > (3655) http://myriascreen.com/ > (3655) c1cc2c(cc1)[nH]c(n2)CCNC(=O)c1cccnc1 > (3655) N-(2-benzimidazol-2-ylethyl)-3-pyridylcarboxamide > (3655) 5 > (3655) 4 > (3655) 3 > (3655) -3.84756398200989 > (3655) 2.33292365074158 > (3655) 1 > (3655) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8600 0.2500 0.0000 C 0 0 0 0 0 0 -0.8600 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 O 0 0 0 0 0 0 -1.7300 1.7500 0.0000 O 0 0 0 0 0 0 0.8600 0.2500 0.0000 N 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 0.8600 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 13 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 2 0 11 12 1 0 12 13 2 0 M END > (3656) ST085912 > (3656) C10H7NO2 > (3656) 173.171127319336 > (3656) > (3656) 46 > (3656) H > (3656) 8 > (3656) MyriaScreenII > (3656) http://myriascreen.com/ > (3656) c1c(c2c(cccn2)cc1)C(O)=O > (3656) quinoline-8-carboxylic acid > (3656) 3 > (3656) 4 > (3656) 2 > (3656) -3.305419921875 > (3656) 2.23310136795044 > (3656) 2 > (3656) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 O 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 O 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 N 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 N 0 0 0 0 0 0 2.1600 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 16 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (3657) ST085927 > (3657) C15H22N2O2 > (3657) 262.351959228516 > (3657) > (3657) 46 > (3657) A > (3657) 9 > (3657) MyriaScreenII > (3657) http://myriascreen.com/ > (3657) C(=O)(c1c(cccc1)OC1CCNCC1)NCCC > (3657) (2-(4-piperidyloxy)phenyl)-N-propylcarboxamide > (3657) 4 > (3657) 4 > (3657) 5 > (3657) -3.97118806838989 > (3657) 2.84612679481506 > (3657) 2 > (3657) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 N 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 2.6000 -1.0000 0.0000 O 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 2 0 3 4 1 0 3 12 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 M END > (3658) ST085965 > (3658) C8H7N3O > (3658) 161.163192749023 > (3658) > (3658) 46 > (3658) B > (3658) 9 > (3658) MyriaScreenII > (3658) http://myriascreen.com/ > (3658) c12cc(ccc1ncc([nH]2)=O)N > (3658) 7-aminohydroquinoxalin-2-one > (3658) 4 > (3658) 4 > (3658) 0 > (3658) -2.27707386016846 > (3658) -0.499847769737244 > (3658) 1 > (3658) 3 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -0.9200 0.4900 0.0000 C 0 0 0 0 0 0 -0.3200 -0.3100 0.0000 C 0 0 0 0 0 0 -0.9100 -1.1200 0.0000 N 0 0 0 0 0 0 -1.8700 -0.8200 0.0000 C 0 0 0 0 0 0 -1.8700 0.1900 0.0000 C 0 0 0 0 0 0 -2.7400 0.6800 0.0000 C 0 0 0 0 0 0 -3.6000 0.1700 0.0000 C 0 0 0 0 0 0 -3.5900 -0.8300 0.0000 C 0 0 0 0 0 0 -2.7200 -1.3100 0.0000 C 0 0 0 0 0 0 -0.6000 -2.0800 0.0000 C 0 0 0 0 0 0 -1.2700 -2.8200 0.0000 C 0 0 0 0 0 0 -0.9600 -3.7700 0.0000 C 0 0 0 0 0 0 0.0300 -3.9700 0.0000 F 0 0 0 0 0 0 -1.6200 -4.5100 0.0000 C 0 0 0 0 0 0 -2.6000 -4.3100 0.0000 C 0 0 0 0 0 0 -2.9200 -3.3600 0.0000 C 0 0 0 0 0 0 -2.2500 -2.6100 0.0000 C 0 0 0 0 0 0 -0.6100 1.4500 0.0000 C 0 0 0 0 0 0 0.3700 1.6700 0.0000 C 0 0 0 0 0 0 0.6800 2.6200 0.0000 N 0 0 0 0 0 0 1.6600 2.8300 0.0000 C 0 0 0 0 0 0 2.3200 2.0900 0.0000 C 0 0 0 0 0 0 3.2900 2.3000 0.0000 C 0 0 0 0 0 0 3.6000 3.2500 0.0000 C 0 0 0 0 0 0 2.9300 3.9900 0.0000 C 0 0 0 0 0 0 1.9500 3.7700 0.0000 C 0 0 0 0 0 0 1.2800 4.5100 0.0000 C 0 0 0 0 0 0 2.0000 1.1400 0.0000 C 0 0 0 0 0 0 1.0400 0.9300 0.0000 O 0 0 0 0 0 0 -1.2800 2.2000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 18 30 2 0 19 20 1 0 19 29 2 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 22 28 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 M END > (3659) ST085966 > (3659) C25H21FN2O2 > (3659) 400.452423095703 > (3659) > (3659) 46 > (3659) C > (3659) 9 > (3659) MyriaScreenII > (3659) http://myriascreen.com/ > (3659) c1(cn(Cc2c(F)cccc2)c2c1cccc2)C(C(Nc1c(cccc1C)C)=O)=O > (3659) N-(2,6-dimethylphenyl)-2-{1-[(2-fluorophenyl)methyl]indol-3-yl}-2-oxoacetamide > (3659) 4 > (3659) 3 > (3659) 4 > (3659) -5.93638372421265 > (3659) 6.93602085113525 > (3659) 2 > (3659) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -0.4100 0.3900 0.0000 C 0 0 0 0 0 0 0.5900 0.3900 0.0000 C 0 0 0 0 0 0 1.0900 -0.5100 0.0000 C 0 0 0 0 0 0 2.1000 -0.5100 0.0000 C 0 0 0 0 0 0 2.6100 0.3700 0.0000 C 0 0 0 0 0 0 2.1000 1.2600 0.0000 C 0 0 0 0 0 0 1.0900 1.2600 0.0000 C 0 0 0 0 0 0 3.6300 0.3800 0.0000 C 0 0 0 0 0 0 2.6000 -1.3900 0.0000 N 0 0 0 0 0 0 -0.9900 -0.4000 0.0000 N 0 0 0 0 0 0 -1.9300 -0.0800 0.0000 C 0 0 0 0 0 0 -1.9300 0.9100 0.0000 C 0 0 0 0 0 0 -0.9900 1.2000 0.0000 S 0 0 0 0 0 0 -2.7800 1.3900 0.0000 C 0 0 0 0 0 0 -3.6300 0.9100 0.0000 C 0 0 0 0 0 0 -3.6300 -0.0800 0.0000 C 0 0 0 0 0 0 -2.7900 -0.5900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 13 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 8 1 0 6 7 2 0 10 11 1 0 11 12 2 0 11 17 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (3660) ST085995 > (3660) C14H12N2S > (3660) 240.328765869141 > (3660) > (3660) 46 > (3660) D > (3660) 9 > (3660) MyriaScreenII > (3660) http://myriascreen.com/ > (3660) c1(c2cc(c(C)cc2)N)nc2ccccc2s1 > (3660) 5-benzothiazol-2-yl-2-methylphenylamine > (3660) 2 > (3660) 4 > (3660) 1 > (3660) -4.3536524772644 > (3660) 3.97303652763367 > (3660) 0 > (3660) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.1800 0.0000 0.0000 N 0 0 0 0 0 0 -1.6900 -0.8700 0.0000 C 0 0 0 0 0 0 -2.6900 -0.8700 0.0000 C 0 0 0 0 0 0 -3.1900 0.0000 0.0000 C 0 0 0 0 0 0 -2.6800 0.8700 0.0000 C 0 0 0 0 0 0 -1.6800 0.8700 0.0000 C 0 0 0 0 0 0 -0.9700 1.5900 0.0000 O 0 0 0 0 0 0 -3.1700 1.7400 0.0000 C 0 0 0 0 0 0 -4.1700 1.7400 0.0000 C 0 0 0 0 0 0 -4.6700 0.8800 0.0000 C 0 0 0 0 0 0 -4.1800 0.0100 0.0000 C 0 0 0 0 0 0 -4.6800 -0.8500 0.0000 C 0 0 0 0 0 0 -4.1900 -1.7100 0.0000 C 0 0 0 0 0 0 -3.1900 -1.7100 0.0000 C 0 0 0 0 0 0 -1.1900 -1.7400 0.0000 O 0 0 0 0 0 0 -0.2100 0.2600 0.0000 C 0 0 0 0 0 0 0.4900 -0.4400 0.0000 C 0 0 0 0 0 0 1.4600 -0.1800 0.0000 C 0 0 0 0 0 0 2.2400 -0.6400 0.0000 O 0 0 0 0 0 0 3.0300 -0.1800 0.0000 C 0 0 0 0 0 0 3.0300 0.7300 0.0000 N 0 0 0 0 0 0 1.4600 0.7300 0.0000 N 0 0 0 0 0 0 3.8100 -0.6300 0.0000 S 0 0 0 0 0 0 4.6800 -0.3900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 16 1 0 2 3 1 0 2 15 2 0 3 4 2 0 3 14 1 0 4 5 1 0 4 11 1 0 5 6 1 0 5 8 2 0 6 7 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 23 24 1 0 M END > (3661) ST096789 > (3661) C17H13N3O3S > (3661) 339.374633789063 > (3661) + > (3661) 46 > (3661) E > (3661) 9 > (3661) MyriaScreenII > (3661) http://myriascreen.com/ > (3661) n1(c(c2cccc3c2c(c1=O)ccc3)=O)CCc1oc(SC)nn1 > (3661) > (3661) 6 > (3661) 4 > (3661) 3 > (3661) -3.90647625923157 > (3661) 1.10839998722076 > (3661) 3 > (3661) 0 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -1.3700 -0.7500 0.0000 C 0 0 0 0 0 0 -2.2300 -0.2400 0.0000 C 0 0 0 0 0 0 -2.2300 0.7600 0.0000 C 0 0 0 0 0 0 -3.1000 1.2700 0.0000 C 0 0 0 0 0 0 -3.1000 2.2700 0.0000 C 0 0 0 0 0 0 -2.2300 2.7800 0.0000 C 0 0 0 0 0 0 -1.3700 2.2700 0.0000 C 0 0 0 0 0 0 -1.3700 1.2700 0.0000 C 0 0 0 0 0 0 -2.2300 3.7700 0.0000 Cl 0 0 0 0 0 0 -3.1000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.1000 -1.7800 0.0000 C 0 0 0 0 0 0 -2.2300 -2.2600 0.0000 N 0 0 0 0 0 0 -1.3700 -1.7800 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0700 0.0000 S 0 0 0 0 0 0 0.1300 -1.2600 0.0000 C 0 0 0 0 0 0 -0.4300 -0.4500 0.0000 C 0 0 0 0 0 0 -0.0800 0.5100 0.0000 N 0 0 0 0 0 0 1.1600 -1.2600 0.0000 C 0 0 0 0 0 0 1.6700 -2.1300 0.0000 N 0 0 0 0 0 0 2.6600 -2.1300 0.0000 C 0 0 0 0 0 0 3.1800 -2.9900 0.0000 C 0 0 0 0 0 0 4.1700 -2.9900 0.0000 C 0 0 0 0 0 0 4.6800 -2.1300 0.0000 C 0 0 0 0 0 0 4.1700 -1.2600 0.0000 C 0 0 0 0 0 0 3.1800 -1.2600 0.0000 C 0 0 0 0 0 0 5.6800 -2.1300 0.0000 Cl 0 0 0 0 0 0 1.6700 -0.4000 0.0000 O 0 0 0 0 0 0 -3.9500 -2.2600 0.0000 C 0 0 0 0 0 0 -4.8200 -1.7800 0.0000 C 0 0 0 0 0 0 -5.6800 -2.2600 0.0000 C 0 0 0 0 0 0 -5.6800 -3.2800 0.0000 C 0 0 0 0 0 0 -4.8200 -3.7700 0.0000 C 0 0 0 0 0 0 -3.9500 -3.2800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 16 1 0 2 3 1 0 2 10 2 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 10 11 1 0 11 12 2 0 11 28 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 18 19 1 0 18 27 2 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 28 29 2 0 28 33 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 M END > (3662) ST086024 > (3662) C26H17Cl2N3OS > (3662) 490.411987304688 > (3662) > (3662) 46 > (3662) F > (3662) 9 > (3662) MyriaScreenII > (3662) http://myriascreen.com/ > (3662) c12c(c3ccc(Cl)cc3)cc(c3ccccc3)nc1sc(c2N)C(Nc1ccc(Cl)cc1)=O > (3662) [3-amino-4-(4-chlorophenyl)-6-phenylthiopheno[2,3-b]pyridin-2-yl]-N-(4-chlorop henyl)carboxamide > (3662) 4 > (3662) 3 > (3662) 1 > (3662) -6.46225833892822 > (3662) 7.96415758132935 > (3662) 1 > (3662) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.5100 0.0000 C 0 0 0 0 0 0 -3.4700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7400 -0.4900 0.0000 C 0 0 0 0 0 0 -1.7300 0.5100 0.0000 C 0 0 0 0 0 0 -2.6000 1.0100 0.0000 C 0 0 0 0 0 0 -0.8700 1.0100 0.0000 C 0 0 0 0 0 0 0.0000 0.5100 0.0000 N 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.9900 0.0000 N 0 0 0 0 0 0 0.8600 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.5900 -1.0000 0.0000 C 0 0 0 0 0 0 2.5900 -2.0000 0.0000 C 0 0 0 0 0 0 1.7100 -2.5000 0.0000 C 0 0 0 0 0 0 0.8500 -2.0000 0.0000 C 0 0 0 0 0 0 1.7100 -3.5000 0.0000 O 0 0 0 0 0 0 0.8700 1.0100 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.9900 0.0000 C 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 2.5000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 3.4700 2.4900 0.0000 Cl 0 0 0 0 0 0 -0.8700 2.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 25 2 0 8 9 1 0 8 18 1 0 9 10 1 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (3663) ST086067 > (3663) C20H15ClN2O2 > (3663) 350.804077148438 > (3663) > (3663) 46 > (3663) G > (3663) 9 > (3663) MyriaScreenII > (3663) http://myriascreen.com/ > (3663) c1ccc2NC(c3cccc(c3)O)N(c3ccc(cc3)Cl)C(c2c1)=O > (3663) 3-(4-chlorophenyl)-2-(3-hydroxyphenyl)-1,2,3-trihydroquinazolin-4-one > (3663) 4 > (3663) 4 > (3663) 2 > (3663) -4.7075400352478 > (3663) 4.32303333282471 > (3663) 2 > (3663) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -3.1600 0.4600 0.0000 C 0 0 0 0 0 0 -2.2500 0.9000 0.0000 C 0 0 0 0 0 0 -1.4200 0.3400 0.0000 O 0 0 0 0 0 0 -2.1800 1.9000 0.0000 N 0 0 0 0 0 0 -1.2800 2.3400 0.0000 C 0 0 0 0 0 0 -1.2100 3.3300 0.0000 C 0 0 0 0 0 0 -0.3100 3.7700 0.0000 C 0 0 0 0 0 0 0.5200 3.2000 0.0000 C 0 0 0 0 0 0 0.4400 2.2000 0.0000 C 0 0 0 0 0 0 -0.4600 1.7700 0.0000 C 0 0 0 0 0 0 1.2600 1.6300 0.0000 C 0 0 0 0 0 0 1.2800 0.6300 0.0000 N 0 0 0 0 0 0 2.2300 0.3400 0.0000 C 0 0 0 0 0 0 2.8100 1.1600 0.0000 N 0 0 0 0 0 0 2.2100 1.9600 0.0000 N 0 0 0 0 0 0 0.4800 0.0300 0.0000 C 0 0 0 0 0 0 -4.1500 0.3600 0.0000 C 0 0 0 0 0 0 -4.8400 0.9600 0.0000 C 0 0 0 0 0 0 -5.7500 0.6800 0.0000 C 0 0 0 0 0 0 -6.2500 -0.0200 0.0000 C 0 0 0 0 0 0 -5.3600 0.1300 0.0000 C 0 0 0 0 0 0 -4.7100 -0.3800 0.0000 C 0 0 0 0 0 0 -4.8900 1.8200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 15 2 0 12 13 1 0 12 16 1 0 13 14 2 0 14 15 1 0 17 18 1 0 17 22 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 M END > (3664) ST086099 > (3664) C18H22N4O > (3664) 310.399047851563 > (3664) > (3664) 46 > (3664) H > (3664) 9 > (3664) MyriaScreenII > (3664) http://myriascreen.com/ > (3664) C(C1CC2CCC1C2)C(=O)Nc1cc(c2n(cnn2)C)ccc1 > (3664) 2-bicyclo[2.2.1]hept-2-yl-N-[3-(4-methyl(1,2,4-triazol-3-yl))phenyl]acetamide > (3664) 5 > (3664) 4 > (3664) 3 > (3664) -4.72811555862427 > (3664) 4.44781160354614 > (3664) 1 > (3664) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.7700 -0.6700 0.0000 N 0 0 0 0 0 0 -1.3900 0.1400 0.0000 C 0 0 0 0 0 0 -0.8400 0.9500 0.0000 N 0 0 0 0 0 0 0.1200 0.6600 0.0000 N 0 0 0 0 0 0 0.1600 -0.3000 0.0000 C 0 0 0 0 0 0 1.0100 -0.8000 0.0000 C 0 0 0 0 0 0 1.8700 -0.3300 0.0000 C 0 0 0 0 0 0 1.8700 0.7000 0.0000 O 0 0 0 0 0 0 2.7000 -0.8800 0.0000 O 0 0 0 0 0 0 3.5900 -0.4600 0.0000 C 0 0 0 0 0 0 4.4100 -1.0200 0.0000 C 0 0 0 0 0 0 -2.3900 0.1400 0.0000 C 0 0 0 0 0 0 -2.9100 -0.7400 0.0000 C 0 0 0 0 0 0 -3.9200 -0.7400 0.0000 C 0 0 0 0 0 0 -4.4100 0.1400 0.0000 N 0 0 0 0 0 0 -3.8900 1.0200 0.0000 C 0 0 0 0 0 0 -2.8800 1.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 12 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (3665) ST086122 > (3665) C11H12N4O2 > (3665) 232.242034912109 > (3665) > (3665) 46 > (3665) A > (3665) 10 > (3665) MyriaScreenII > (3665) http://myriascreen.com/ > (3665) [nH]1c(nnc1CC(=O)OCC)c1ccncc1 > (3665) ethyl 2-(5-(4-pyridyl)-4H-1,2,4-triazol-3-yl)acetate > (3665) 6 > (3665) 4 > (3665) 4 > (3665) -2.96679162979126 > (3665) 8.68560373783112E-02 > (3665) 2 > (3665) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.4400 0.5200 0.0000 C 0 0 0 0 0 0 -0.4200 1.0100 0.0000 N 0 0 0 0 0 0 -1.3100 0.4900 0.0000 C 0 0 0 0 0 0 -2.1700 1.0100 0.0000 C 0 0 0 0 0 0 -3.0400 0.4900 0.0000 C 0 0 0 0 0 0 -3.0400 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0100 0.0000 C 0 0 0 0 0 0 -1.3100 -0.4900 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0100 0.0000 C 0 0 0 0 0 0 -4.7600 -0.4900 0.0000 C 0 0 0 0 0 0 -4.7600 0.4900 0.0000 C 0 0 0 0 0 0 -3.9000 1.0100 0.0000 C 0 0 0 0 0 0 0.4400 -0.4900 0.0000 O 0 0 0 0 0 0 1.3100 1.0100 0.0000 C 0 0 0 0 0 0 2.1700 0.5200 0.0000 C 0 0 0 0 0 0 3.0400 1.0100 0.0000 C 0 0 0 0 0 0 3.9000 0.5200 0.0000 C 0 0 0 0 0 0 4.7600 1.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 12 1 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (3666) ST086223 > (3666) C16H19NO > (3666) 241.332992553711 > (3666) > (3666) 46 > (3666) B > (3666) 10 > (3666) MyriaScreenII > (3666) http://myriascreen.com/ > (3666) C(Nc1cc2ccccc2cc1)(=O)CCCCC > (3666) N-(2-naphthyl)hexanamide > (3666) 2 > (3666) 4 > (3666) 4 > (3666) -4.60867118835449 > (3666) 4.86548948287964 > (3666) 1 > (3666) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 1 0 0 0 0 0999 V2000 1.6400 0.3600 0.0000 C 0 0 1 0 0 0 2.6400 0.3400 0.0000 H 0 0 0 0 0 0 1.1500 -0.4500 0.0000 C 0 0 0 0 0 0 0.2200 -0.4500 0.0000 C 0 0 1 0 0 0 0.7100 -1.3500 0.0000 H 0 0 0 0 0 0 -0.2200 0.3600 0.0000 C 0 0 1 0 0 0 -0.6500 1.1800 0.0000 H 0 0 0 0 0 0 0.2500 1.1500 0.0000 C 0 0 1 0 0 0 0.4900 1.4200 0.0000 H 0 0 0 0 0 0 0.2500 2.0400 0.0000 C 0 0 0 0 0 0 1.6400 2.0400 0.0000 O 0 0 0 0 0 0 1.1800 1.1700 0.0000 O 0 0 0 0 0 0 -1.1500 0.3600 0.0000 C 0 0 0 0 0 0 -1.6400 -0.4500 0.0000 C 0 0 0 0 0 0 -1.1800 -1.2500 0.0000 C 0 0 0 0 0 0 -0.2400 -1.2500 0.0000 C 0 0 2 0 0 0 -0.5700 -0.6900 0.0000 H 0 0 0 0 0 0 0.2400 -2.0400 0.0000 C 0 0 0 0 0 0 1.6000 -1.2500 0.0000 O 0 0 0 0 0 0 1 2 1 6 1 3 1 0 1 11 1 0 1 12 1 0 4 3 1 0 3 19 2 0 4 5 1 1 4 6 1 0 4 16 1 0 6 7 1 1 6 8 1 0 6 13 1 0 8 9 1 6 8 10 1 0 8 12 1 0 10 11 1 0 13 14 1 0 14 15 2 0 16 15 1 0 16 17 1 1 16 18 1 0 M END > (3667) ST086230 > (3667) C11H14O3 > (3667) 194.230361938477 > (3667) > (3667) 46 > (3667) C > (3667) 10 > (3667) MyriaScreenII > (3667) http://myriascreen.com/ > (3667) C1([C@H]2O[C@@H]([C@H]3(CC=C[C@H]([C@@H]13)C))CO2)=O > (3667) (1S,2S,6R,7R,9R)-6-methyl-10,12-dioxatricyclo[7.2.1.0<2,7>]dodec-4-en-8-one > (3667) 3 > (3667) 4 > (3667) 0 > (3667) -3.1101758480072 > (3667) 0.845133781433105 > (3667) 3 > (3667) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.3800 0.5100 0.0000 C 0 0 0 0 0 0 0.5100 0.0000 0.0000 N 0 0 0 0 0 0 -0.3500 0.5100 0.0000 C 0 0 0 0 0 0 -1.2200 -0.0300 0.0000 C 0 0 0 0 0 0 -1.2200 -1.0100 0.0000 C 0 0 0 0 0 0 -2.0800 -1.5100 0.0000 C 0 0 0 0 0 0 -2.9500 -1.0100 0.0000 C 0 0 0 0 0 0 -2.9500 -0.0300 0.0000 C 0 0 0 0 0 0 -2.0800 0.4800 0.0000 C 0 0 0 0 0 0 -3.8200 -1.5100 0.0000 O 0 0 0 0 0 0 -0.3500 1.5100 0.0000 C 0 0 0 0 0 0 2.2500 0.0200 0.0000 C 0 0 0 0 0 0 3.1500 0.4500 0.0000 S 0 0 0 0 0 0 3.8200 -0.2900 0.0000 C 0 0 0 0 0 0 3.3400 -1.1800 0.0000 C 0 0 0 0 0 0 2.3600 -0.9800 0.0000 C 0 0 0 0 0 0 1.3800 1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 17 2 0 2 3 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (3668) ST086232 > (3668) C13H13NO2S > (3668) 247.317764282227 > (3668) > (3668) 46 > (3668) D > (3668) 10 > (3668) MyriaScreenII > (3668) http://myriascreen.com/ > (3668) C(NC(c1ccc(cc1)O)C)(c1sccc1)=O > (3668) N-[(4-hydroxyphenyl)ethyl]-2-thienylcarboxamide > (3668) 3 > (3668) 4 > (3668) 3 > (3668) -3.8401665687561 > (3668) 3.15307760238647 > (3668) 2 > (3668) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 2.6100 1.0200 0.0000 C 0 0 0 0 0 0 1.7400 0.5100 0.0000 C 0 0 0 0 0 0 2.6100 0.0100 0.0000 C 0 0 0 0 0 0 0.8800 1.0000 0.0000 C 0 0 0 0 0 0 0.0100 0.5100 0.0000 C 0 0 0 0 0 0 0.0100 -0.5100 0.0000 C 0 0 0 0 0 0 0.8800 -1.0200 0.0000 N 0 0 0 0 0 0 1.7400 -0.5400 0.0000 O 0 0 0 0 0 0 0.8600 -2.0300 0.0000 O 0 0 0 0 0 0 -0.8300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7100 -0.5100 0.0000 C 0 0 0 0 0 0 -1.7100 0.5100 0.0000 C 0 0 0 0 0 0 -0.8300 1.0000 0.0000 C 0 0 0 0 0 0 -2.5900 1.0000 0.0000 O 0 0 0 0 0 0 -3.4600 0.4800 0.0000 C 0 0 0 0 0 0 -2.5800 -1.0000 0.0000 O 0 0 0 0 0 0 -3.4400 -0.5100 0.0000 C 0 0 0 0 0 0 2.6100 2.0100 0.0000 Cl 0 0 0 0 0 0 3.4600 1.5200 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 13 1 0 6 7 1 0 6 10 1 0 7 8 1 0 7 9 2 0 10 11 2 0 11 12 1 0 11 16 1 0 12 13 2 0 12 14 1 0 14 15 1 0 16 17 1 0 M CHG 2 7 1 8 -1 M END > (3669) ST086233 > (3669) C12H13Cl2NO4 > (3669) 306.144958496094 > (3669) > (3669) 46 > (3669) E > (3669) 10 > (3669) MyriaScreenII > (3669) http://myriascreen.com/ > (3669) C1(C(Cc2c([N+]([O-])=O)cc(c(c2)OC)OC)C1)(Cl)Cl > (3669) 2-[(2,2-dichlorocyclopropyl)methyl]-4,5-dimethoxy-1-nitrobenzene > (3669) 5 > (3669) 4 > (3669) 4 > (3669) -4.41788864135742 > (3669) 4.33184671401978 > (3669) 4 > (3669) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1600 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 N 0 0 0 0 0 0 1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 2.2500 0.0000 O 0 0 0 0 0 0 1.3000 2.2500 0.0000 O 0 0 0 0 0 0 2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 11 1 0 3 4 1 0 3 8 1 0 4 5 2 0 4 7 1 0 5 6 1 0 8 9 2 0 9 10 1 0 9 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > (3670) ST086244 > (3670) C12H11NO2 > (3670) 201.224884033203 > (3670) > (3670) 46 > (3670) F > (3670) 10 > (3670) MyriaScreenII > (3670) http://myriascreen.com/ > (3670) c1c2c(nc(cc2C(O)=O)C)c(cc1)C > (3670) 2,8-dimethylquinoline-4-carboxylic acid > (3670) 3 > (3670) 4 > (3670) 2 > (3670) -3.77606511116028 > (3670) 3.25146007537842 > (3670) 2 > (3670) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -6.1400 -1.1600 0.0000 C 0 0 0 0 0 0 -6.1400 -2.1600 0.0000 C 0 0 0 0 0 0 -5.2700 -2.6600 0.0000 C 0 0 0 0 0 0 -4.4100 -2.1600 0.0000 C 0 0 0 0 0 0 -4.4100 -1.1500 0.0000 C 0 0 0 0 0 0 -5.2800 -0.6600 0.0000 C 0 0 0 0 0 0 -3.4500 -0.8400 0.0000 C 0 0 0 0 0 0 -2.8600 -1.6500 0.0000 C 0 0 0 0 0 0 -3.4500 -2.4700 0.0000 O 0 0 0 0 0 0 -1.8600 -1.6500 0.0000 C 0 0 0 0 0 0 -1.3600 -2.5200 0.0000 O 0 0 0 0 0 0 -1.3600 -0.7900 0.0000 C 0 0 0 0 0 0 -0.3600 -0.7900 0.0000 C 0 0 0 0 0 0 0.1400 0.0800 0.0000 N 0 0 0 0 0 0 1.1400 0.0700 0.0000 C 0 0 0 0 0 0 1.6400 -0.7900 0.0000 C 0 0 0 0 0 0 2.6400 -0.8000 0.0000 C 0 0 0 0 0 0 3.1400 0.0700 0.0000 C 0 0 0 0 0 0 2.6300 0.9400 0.0000 C 0 0 0 0 0 0 1.6400 0.9400 0.0000 C 0 0 0 0 0 0 4.1400 0.0700 0.0000 C 0 0 0 0 0 0 4.6400 -0.7900 0.0000 O 0 0 0 0 0 0 4.6400 0.9300 0.0000 N 0 0 0 0 0 0 5.6400 0.9400 0.0000 C 0 0 0 0 0 0 6.1300 1.8000 0.0000 C 0 0 0 0 0 0 5.6300 2.6600 0.0000 C 0 0 0 0 0 0 4.6400 2.6600 0.0000 C 0 0 0 0 0 0 4.1400 1.7900 0.0000 C 0 0 0 0 0 0 6.1400 0.0700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 2 0 21 23 1 0 23 24 1 0 23 28 1 0 24 25 1 0 24 29 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (3671) ST086267 > (3671) C24H26N2O3 > (3671) 390.482116699219 > (3671) > (3671) 46 > (3671) G > (3671) 10 > (3671) MyriaScreenII > (3671) http://myriascreen.com/ > (3671) c1ccc2oc(cc2c1)C(=O)CCNc1ccc(cc1)C(=O)N1C(CCCC1)C > (3671) 1-benzo[d]furan-2-yl-3-({4-[(2-methylpiperidyl)carbonyl]phenyl}amino)propan-1- one > (3671) 5 > (3671) 4 > (3671) 4 > (3671) -5.6308765411377 > (3671) 5.79892539978027 > (3671) 3 > (3671) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -6.1400 -1.1600 0.0000 C 0 0 0 0 0 0 -6.1400 -2.1600 0.0000 C 0 0 0 0 0 0 -5.2700 -2.6600 0.0000 C 0 0 0 0 0 0 -4.4100 -2.1600 0.0000 C 0 0 0 0 0 0 -4.4100 -1.1500 0.0000 C 0 0 0 0 0 0 -5.2700 -0.6600 0.0000 C 0 0 0 0 0 0 -3.4500 -0.8400 0.0000 C 0 0 0 0 0 0 -2.8600 -1.6600 0.0000 C 0 0 0 0 0 0 -3.4500 -2.4700 0.0000 O 0 0 0 0 0 0 -1.8600 -1.6500 0.0000 C 0 0 0 0 0 0 -1.3600 -2.5200 0.0000 O 0 0 0 0 0 0 -1.3600 -0.7900 0.0000 C 0 0 0 0 0 0 -0.3600 -0.7900 0.0000 C 0 0 0 0 0 0 0.1400 0.0700 0.0000 N 0 0 0 0 0 0 1.1400 0.0700 0.0000 C 0 0 0 0 0 0 1.6400 -0.7900 0.0000 C 0 0 0 0 0 0 2.6300 -0.8000 0.0000 C 0 0 0 0 0 0 3.1400 0.0700 0.0000 C 0 0 0 0 0 0 2.6300 0.9400 0.0000 C 0 0 0 0 0 0 1.6400 0.9300 0.0000 C 0 0 0 0 0 0 4.1300 0.0700 0.0000 C 0 0 0 0 0 0 4.6300 -0.8000 0.0000 O 0 0 0 0 0 0 4.6300 0.9300 0.0000 N 0 0 0 0 0 0 5.6400 0.9300 0.0000 C 0 0 0 0 0 0 6.1400 1.7900 0.0000 C 0 0 0 0 0 0 5.6400 2.6600 0.0000 C 0 0 0 0 0 0 4.6400 2.6600 0.0000 C 0 0 0 0 0 0 4.1400 1.7900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 2 0 21 23 1 0 23 24 1 0 23 28 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (3672) ST086268 > (3672) C23H24N2O3 > (3672) 376.455230712891 > (3672) > (3672) 46 > (3672) H > (3672) 10 > (3672) MyriaScreenII > (3672) http://myriascreen.com/ > (3672) c1ccc2oc(cc2c1)C(=O)CCNc1ccc(cc1)C(=O)N1CCCCC1 > (3672) 1-benzo[d]furan-2-yl-3-{[4-(piperidylcarbonyl)phenyl]amino}propan-1-one > (3672) 5 > (3672) 4 > (3672) 4 > (3672) -5.31504106521606 > (3672) 5.00867176055908 > (3672) 3 > (3672) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 30 0 0 0 0 0 0 0 0999 V2000 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.0100 0.0000 C 0 0 0 0 0 0 -0.4400 2.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 O 0 0 0 0 0 0 2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 N 0 0 0 0 0 0 4.7600 -0.5000 0.0000 C 0 0 0 0 0 0 5.6300 -1.0000 0.0000 C 0 0 0 0 0 0 3.8900 -2.0000 0.0000 C 0 0 0 0 0 0 4.7600 -2.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 O 0 0 0 0 0 0 -2.1600 2.5000 0.0000 N 0 0 0 0 0 0 -3.0300 2.0000 0.0000 C 0 0 0 0 0 0 -3.9000 2.5000 0.0000 C 0 0 0 0 0 0 -4.7600 2.0000 0.0000 C 0 0 0 0 0 0 -5.6300 2.5000 0.0000 O 0 0 0 0 0 0 -4.7600 1.0000 0.0000 C 0 0 0 0 0 0 -5.6300 0.5000 0.0000 C 0 0 0 0 0 0 -5.6300 -0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 -3.8900 -0.4900 0.0000 C 0 0 0 0 0 0 -3.8900 0.5100 0.0000 C 0 0 0 0 0 0 -4.7500 -2.0000 0.0000 C 0 0 0 0 0 0 -5.6200 -2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 28 1 0 26 27 2 0 28 29 1 0 M END > (3673) ST086269 > (3673) C24H32N2O3 > (3673) 396.529754638672 > (3673) > (3673) 46 > (3673) A > (3673) 11 > (3673) MyriaScreenII > (3673) http://myriascreen.com/ > (3673) c1(ccc(C(=O)OCCN(CC)CC)cc1)NCCC(=O)c1ccc(cc1)CC > (3673) 2-(diethylamino)ethyl 4-{[3-(4-ethylphenyl)-3-oxopropyl]amino}benzoate > (3673) 5 > (3673) 4 > (3673) 8 > (3673) -5.64056015014648 > (3673) 5.69151878356934 > (3673) 3 > (3673) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.9500 0.7300 0.0000 N 0 0 0 0 0 0 -0.1400 1.3100 0.0000 C 0 0 0 0 0 0 -0.4500 2.2700 0.0000 N 0 0 0 0 0 0 -1.4500 2.2700 0.0000 N 0 0 0 0 0 0 -1.7600 1.3100 0.0000 C 0 0 0 0 0 0 -2.7100 1.0000 0.0000 C 0 0 0 0 0 0 0.8100 1.0000 0.0000 S 0 0 0 0 0 0 1.0100 0.0200 0.0000 C 0 0 0 0 0 0 1.9600 -0.2900 0.0000 C 0 0 0 0 0 0 2.1800 -1.2600 0.0000 O 0 0 0 0 0 0 2.7100 0.3800 0.0000 O 0 0 0 0 0 0 -0.9500 -0.2700 0.0000 C 0 0 0 0 0 0 -1.8200 -0.7700 0.0000 C 0 0 0 0 0 0 -1.8200 -1.7700 0.0000 C 0 0 0 0 0 0 -0.9500 -2.2700 0.0000 C 0 0 0 0 0 0 -0.0900 -1.7600 0.0000 C 0 0 0 0 0 0 -0.0900 -0.7700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (3674) ST086290 > (3674) C11H11N3O2S > (3674) 249.293365478516 > (3674) > (3674) 46 > (3674) B > (3674) 11 > (3674) MyriaScreenII > (3674) http://myriascreen.com/ > (3674) n1(c(SCC(O)=O)nnc1C)c1ccccc1 > (3674) 2-(5-methyl-4-phenyl-1,2,4-triazol-3-ylthio)acetic acid > (3674) 5 > (3674) 4 > (3674) 4 > (3674) -3.44688630104065 > (3674) 1.7681268453598 > (3674) 2 > (3674) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.9100 -0.3400 0.0000 C 0 0 0 0 0 0 -0.9100 -1.3400 0.0000 C 0 0 0 0 0 0 -0.0500 -1.8400 0.0000 C 0 0 0 0 0 0 0.8200 -1.3400 0.0000 C 0 0 0 0 0 0 0.8200 -0.3400 0.0000 C 0 0 0 0 0 0 -0.0500 0.1600 0.0000 C 0 0 0 0 0 0 -0.5600 1.0300 0.0000 O 0 0 0 0 0 0 0.6600 0.8700 0.0000 C 0 0 0 0 0 0 1.6300 0.6200 0.0000 N 0 0 0 0 0 0 0.3900 1.8400 0.0000 O 0 0 0 0 0 0 0.9900 -0.6500 0.0000 Cl 0 0 0 0 0 0 1.1600 -0.2500 0.0000 Cl 0 0 0 0 0 0 -1.0900 -0.6500 0.0000 Cl 0 0 0 0 0 0 -1.7800 0.1600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 13 1 0 1 14 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 11 1 0 5 12 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 2 0 M END > (3675) ST086295 > (3675) C7H9Cl4NO2 > (3675) 280.964813232422 > (3675) > (3675) 46 > (3675) C > (3675) 11 > (3675) MyriaScreenII > (3675) http://myriascreen.com/ > (3675) C1(CCCC(Cl)(Cl)C1(O)C(N)=O)(Cl)Cl > (3675) 2,2,6,6-tetrachloro-1-hydroxycyclohexanecarboxamide > (3675) 3 > (3675) 4 > (3675) 2 > (3675) -3.33308744430542 > (3675) 2.2308464050293 > (3675) 2 > (3675) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.2600 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8600 -1.2500 0.0000 C 0 0 0 0 0 0 0.0100 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 0.2600 0.0000 C 0 0 0 0 0 0 -0.8600 0.7600 0.0000 C 0 0 0 0 0 0 -0.8600 1.7500 0.0000 O 0 0 0 0 0 0 -1.7300 2.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7600 0.0000 C 0 0 0 0 0 0 1.7400 0.2700 0.0000 C 0 0 0 0 0 0 2.6000 0.7700 0.0000 C 0 0 0 0 0 0 3.4600 1.2700 0.0000 N 0 0 0 0 0 0 1.7400 -0.7300 0.0000 C 0 0 0 0 0 0 1.7500 -1.7300 0.0000 N 0 0 0 0 0 0 -2.5900 -1.2500 0.0000 O 0 0 0 0 0 0 -2.5900 -2.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.7500 0.0000 O 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 3 0 13 14 3 0 15 16 1 0 17 18 1 0 M END > (3676) ST086306 > (3676) C13H12N2O3 > (3676) 244.249954223633 > (3676) > (3676) 46 > (3676) D > (3676) 11 > (3676) MyriaScreenII > (3676) http://myriascreen.com/ > (3676) c1(OC)c(c(ccc1OC)/C=C(\C#N)C#N)OC > (3676) [(2,3,4-trimethoxyphenyl)methylene]methane-1,1-dicarbonitrile > (3676) 5 > (3676) 4 > (3676) 4 > (3676) -3.42276453971863 > (3676) 1.33831465244293 > (3676) 3 > (3676) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -1.6700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.6700 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8000 -2.5000 0.0000 N 0 0 0 0 0 0 0.0700 -2.0000 0.0000 C 0 0 0 0 0 0 0.9300 -2.5000 0.0000 C 0 0 0 0 0 0 0.9300 -3.5000 0.0000 N 0 0 0 0 0 0 0.0700 -4.0000 0.0000 C 0 0 0 0 0 0 -0.8000 -3.5000 0.0000 C 0 0 0 0 0 0 1.8000 -4.0000 0.0000 C 0 0 0 0 0 0 1.8000 -5.0000 0.0000 C 0 0 0 0 0 0 2.6600 -5.5000 0.0000 C 0 0 0 0 0 0 3.5300 -5.0000 0.0000 C 0 0 0 0 0 0 3.5300 -4.0000 0.0000 C 0 0 0 0 0 0 2.6600 -3.5000 0.0000 C 0 0 0 0 0 0 0.9300 -5.5000 0.0000 F 0 0 0 0 0 0 -2.5300 -0.5000 0.0000 N 0 0 0 0 0 0 -2.5300 0.5000 0.0000 C 0 0 0 0 0 0 -3.3400 1.0900 0.0000 S 0 0 0 0 0 0 -3.0300 2.0400 0.0000 C 0 0 0 0 0 0 -3.5300 2.9000 0.0000 C 0 0 0 0 0 0 -3.0300 3.7700 0.0000 C 0 0 0 0 0 0 -2.0300 3.7700 0.0000 C 0 0 0 0 0 0 -1.5300 2.9000 0.0000 C 0 0 0 0 0 0 -2.0300 2.0400 0.0000 C 0 0 0 0 0 0 -1.7200 1.0900 0.0000 N 0 0 0 0 0 0 -3.5300 4.6400 0.0000 O 0 0 0 0 0 0 -3.0300 5.5000 0.0000 C 0 0 0 0 0 0 -0.8000 -0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 28 2 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 9 1 0 7 8 1 0 9 10 1 0 9 14 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 16 17 1 0 17 18 1 0 17 25 2 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 21 26 1 0 22 23 2 0 23 24 1 0 24 25 1 0 26 27 1 0 M END > (3677) ST086361 > (3677) C20H21FN4O2S > (3677) 400.476898193359 > (3677) > (3677) 46 > (3677) E > (3677) 11 > (3677) MyriaScreenII > (3677) http://myriascreen.com/ > (3677) C(Nc1nc2c(s1)cc(cc2)OC)(CN1CCN(CC1)c1c(cccc1)F)=O > (3677) 2-[4-(2-fluorophenyl)piperazinyl]-N-(6-methoxybenzothiazol-2-yl)acetamide > (3677) 6 > (3677) 4 > (3677) 2 > (3677) -4.65314054489136 > (3677) 2.83180952072144 > (3677) 2 > (3677) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.4600 1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 N 0 0 0 0 0 0 -1.7300 2.7500 0.0000 C 0 0 0 0 0 0 -2.6000 3.2500 0.0000 C 0 0 0 0 0 0 -3.4600 2.7500 0.0000 C 0 0 0 0 0 0 -0.8700 3.2500 0.0000 N 0 0 0 0 0 0 0.0000 2.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 N 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 N 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -2.7500 0.0000 C 0 0 0 0 0 0 3.4600 -3.2500 0.0000 C 0 0 0 0 0 0 4.3300 -2.7500 0.0000 C 0 0 0 0 0 0 4.3300 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 3.2500 0.0000 O 0 0 0 0 0 0 -4.3300 1.2500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 24 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 23 2 0 9 10 1 0 10 11 1 0 10 22 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 21 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 1 0 M END > (3678) ST086369 > (3678) C18H21ClN4O > (3678) 344.843811035156 > (3678) > (3678) 46 > (3678) F > (3678) 11 > (3678) MyriaScreenII > (3678) http://myriascreen.com/ > (3678) c1(cnc(cc1)NC(CN1CCN(CC1)Cc1ccccc1)=O)Cl > (3678) N-(5-chloro(2-pyridyl))-2-[4-benzylpiperazinyl]acetamide > (3678) 5 > (3678) 4 > (3678) 1 > (3678) -4.00007581710815 > (3678) 1.4281507730484 > (3678) 1 > (3678) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.3800 -1.3200 0.0000 C 0 0 0 0 0 0 0.3800 -2.3200 0.0000 C 0 0 0 0 0 0 -0.4800 -2.8200 0.0000 N 0 0 0 0 0 0 -1.3500 -2.3200 0.0000 C 0 0 0 0 0 0 -2.2100 -2.8200 0.0000 C 0 0 0 0 0 0 -2.2100 -3.8200 0.0000 O 0 0 0 0 0 0 -1.3500 -4.3200 0.0000 C 0 0 0 0 0 0 -0.4800 -3.8200 0.0000 C 0 0 0 0 0 0 1.2500 -0.8200 0.0000 O 0 0 0 0 0 0 -0.4800 -0.8200 0.0000 N 0 0 0 0 0 0 -0.4800 0.1800 0.0000 C 0 0 0 0 0 0 0.3300 0.7700 0.0000 S 0 0 0 0 0 0 0.0200 1.7200 0.0000 C 0 0 0 0 0 0 0.5200 2.5900 0.0000 C 0 0 0 0 0 0 0.0200 3.4500 0.0000 C 0 0 0 0 0 0 -0.9800 1.7200 0.0000 C 0 0 0 0 0 0 -1.4800 2.5900 0.0000 C 0 0 0 0 0 0 -0.9800 3.4500 0.0000 C 0 0 0 0 0 0 -1.4800 4.3200 0.0000 C 0 0 0 0 0 0 -2.4800 4.3200 0.0000 C 0 0 0 0 0 0 -2.9800 3.4500 0.0000 C 0 0 0 0 0 0 -2.4800 2.5900 0.0000 C 0 0 0 0 0 0 -1.2900 0.7700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 1 0 11 12 1 0 11 23 2 0 12 13 1 0 13 14 1 0 13 16 2 0 14 15 1 0 16 17 1 0 16 23 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (3679) ST086377 > (3679) C17H21N3O2S > (3679) 331.438751220703 > (3679) > (3679) 46 > (3679) G > (3679) 11 > (3679) MyriaScreenII > (3679) http://myriascreen.com/ > (3679) C(Nc1nc(c(s1)CC)c1ccccc1)(CN1CCOCC1)=O > (3679) N-(5-ethyl-4-phenyl(1,3-thiazol-2-yl))-2-morpholin-4-ylacetamide > (3679) 5 > (3679) 4 > (3679) 2 > (3679) -4.16593647003174 > (3679) 2.22510647773743 > (3679) 2 > (3679) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.3700 -1.3200 0.0000 C 0 0 0 0 0 0 -0.3700 -2.3200 0.0000 C 0 0 0 0 0 0 0.5000 -2.8200 0.0000 N 0 0 0 0 0 0 1.3700 -2.3200 0.0000 C 0 0 0 0 0 0 2.2300 -2.8200 0.0000 C 0 0 0 0 0 0 2.2300 -3.8200 0.0000 O 0 0 0 0 0 0 1.3700 -4.3200 0.0000 C 0 0 0 0 0 0 0.5000 -3.8200 0.0000 C 0 0 0 0 0 0 -1.2300 -0.8200 0.0000 N 0 0 0 0 0 0 -1.2300 0.1800 0.0000 C 0 0 0 0 0 0 -2.0400 0.7700 0.0000 N 0 0 0 0 0 0 -1.7300 1.7200 0.0000 C 0 0 0 0 0 0 -0.7300 1.7200 0.0000 C 0 0 0 0 0 0 -0.2300 2.5900 0.0000 C 0 0 0 0 0 0 -0.7300 3.4500 0.0000 C 0 0 0 0 0 0 -0.2300 4.3200 0.0000 C 0 0 0 0 0 0 -1.7300 3.4500 0.0000 C 0 0 0 0 0 0 -2.2300 2.5900 0.0000 C 0 0 0 0 0 0 -0.4200 0.7700 0.0000 S 0 0 0 0 0 0 0.5000 -0.8200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 20 2 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 2 0 10 19 1 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 19 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 M END > (3680) ST086378 > (3680) C14H17N3O2S > (3680) 291.373992919922 > (3680) > (3680) 46 > (3680) H > (3680) 11 > (3680) MyriaScreenII > (3680) http://myriascreen.com/ > (3680) C(Nc1nc2c(s1)cc(cc2)C)(CN1CCOCC1)=O > (3680) N-(6-methylbenzothiazol-2-yl)-2-morpholin-4-ylacetamide > (3680) 5 > (3680) 4 > (3680) 1 > (3680) -3.58940458297729 > (3680) 0.921425998210907 > (3680) 2 > (3680) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.4200 -1.6900 0.0000 S 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 2.0900 -1.6900 0.0000 N 0 0 0 0 0 0 2.9300 -1.2100 0.0000 C 0 0 0 0 0 0 2.9300 -0.2400 0.0000 N 0 0 0 0 0 0 2.0900 0.2400 0.0000 C 0 0 0 0 0 0 2.0900 1.2100 0.0000 O 0 0 0 0 0 0 3.7700 0.2400 0.0000 N 0 0 0 0 0 0 3.7700 -1.6900 0.0000 C 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9300 0.2400 0.0000 C 0 0 0 0 0 0 -2.9300 1.2100 0.0000 C 0 0 0 0 0 0 -2.0900 1.6900 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -3.7700 1.6900 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 13 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 12 1 0 8 9 1 0 8 11 1 0 9 10 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (3681) R858595 > (3681) C13H10FN3OS > (3681) 275.306427001953 > (3681) > (3681) 47 > (3681) A > (3681) 2 > (3681) MyriaScreenII > (3681) http://myriascreen.com/ > (3681) s1cc(c2c1nc(n(c2=O)N)C)c1ccc(cc1)F > (3681) 3-amino-5-(4-fluorophenyl)-2-methyl-3-hydrothiopheno[2,3-d]pyrimidin-4-one > (3681) 4 > (3681) 4 > (3681) 0 > (3681) -3.66534662246704 > (3681) 2.0007848739624 > (3681) 1 > (3681) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 33 0 0 0 0 0 0 0 0999 V2000 -2.1500 1.2500 0.0000 C 0 0 0 0 0 0 -3.1100 1.2500 0.0000 C 0 0 0 0 0 0 -3.5900 0.4200 0.0000 S 0 0 0 0 0 0 -3.1100 -0.4100 0.0000 C 0 0 0 0 0 0 -2.1500 -0.4100 0.0000 C 0 0 0 0 0 0 -1.6700 -1.2400 0.0000 C 0 0 0 0 0 0 -2.1500 -2.0700 0.0000 N 0 0 0 0 0 0 -3.1100 -2.0700 0.0000 C 0 0 0 0 0 0 -3.5900 -1.2400 0.0000 N 0 0 0 0 0 0 -0.7200 -1.2500 0.0000 S 0 0 0 0 0 0 -0.2400 -0.4200 0.0000 C 0 0 0 0 0 0 0.7200 -0.4200 0.0000 N 0 0 0 0 0 0 1.2000 0.4100 0.0000 C 0 0 0 0 0 0 0.7200 1.2400 0.0000 N 0 0 0 0 0 0 -0.7200 0.4100 0.0000 N 0 0 0 0 0 0 2.1600 0.4100 0.0000 C 0 0 0 0 0 0 2.6300 -0.4200 0.0000 C 0 0 0 0 0 0 2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 1.2000 -1.2500 0.0000 C 0 0 0 0 0 0 0.7200 -2.0800 0.0000 C 0 0 0 0 0 0 1.2000 -2.9000 0.0000 C 0 0 0 0 0 0 2.1600 -2.9000 0.0000 C 0 0 0 0 0 0 2.6300 -2.0700 0.0000 C 0 0 0 0 0 0 3.5900 -0.4200 0.0000 C 0 0 0 0 0 0 -3.5900 2.0700 0.0000 C 0 0 0 0 0 0 -3.1100 2.9000 0.0000 C 0 0 0 0 0 0 -2.1500 2.9000 0.0000 C 0 0 0 0 0 0 -1.6700 2.0800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 11 15 2 0 12 13 1 0 12 19 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 2 0 17 18 1 0 17 24 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (3682) R858730 > (3682) C21H17N5S2 > (3682) 403.531677246094 > (3682) > (3682) 47 > (3682) B > (3682) 2 > (3682) MyriaScreenII > (3682) http://myriascreen.com/ > (3682) c12c(sc3c1c(ncn3)Sc1n3c(nn1)cc(c1c3cccc1)C)CCCC2 > (3682) 4-(5-methyl-10-hydro-1,2,4-triazolo[4,3-a]quinolinylthio)-5,6,7,8-tetrahydrobe nzo[b]thiopheno[2,3-d]pyrimidine > (3682) 5 > (3682) 3 > (3682) 2 > (3682) -5.8321533203125 > (3682) 6.0677638053894 > (3682) 0 > (3682) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 28 0 0 0 0 0 0 0 0999 V2000 -1.6100 -1.6200 0.0000 C 0 0 0 0 0 0 -1.6100 -2.5500 0.0000 C 0 0 0 0 0 0 -0.8100 -3.0200 0.0000 S 0 0 0 0 0 0 0.0000 -2.5500 0.0000 C 0 0 0 0 0 0 0.0000 -1.6200 0.0000 C 0 0 0 0 0 0 0.8000 -1.1600 0.0000 C 0 0 0 0 0 0 1.6000 -1.6200 0.0000 N 0 0 0 0 0 0 1.6000 -2.5500 0.0000 C 0 0 0 0 0 0 0.8000 -3.0100 0.0000 N 0 0 0 0 0 0 0.8000 -0.2300 0.0000 S 0 0 0 0 0 0 1.6100 0.2300 0.0000 C 0 0 0 0 0 0 1.6100 1.1600 0.0000 N 0 0 0 0 0 0 2.4100 1.6200 0.0000 N 0 0 0 0 0 0 3.2100 1.1600 0.0000 N 0 0 0 0 0 0 2.4100 -0.2300 0.0000 N 0 0 0 0 0 0 0.8100 1.6300 0.0000 C 0 0 0 0 0 0 0.0000 1.1600 0.0000 C 0 0 0 0 0 0 -0.8000 1.6300 0.0000 C 0 0 0 0 0 0 -0.8000 2.5500 0.0000 C 0 0 0 0 0 0 0.0000 3.0200 0.0000 C 0 0 0 0 0 0 0.8100 2.5500 0.0000 C 0 0 0 0 0 0 -2.4100 -3.0100 0.0000 C 0 0 0 0 0 0 -3.2100 -2.5500 0.0000 C 0 0 0 0 0 0 -3.2100 -1.6200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 11 15 2 0 12 13 1 0 12 16 1 0 13 14 2 0 14 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 1 0 23 24 1 0 M END > (3683) R858773 > (3683) C16H12N6S2 > (3683) 352.443725585938 > (3683) > (3683) 47 > (3683) C > (3683) 2 > (3683) MyriaScreenII > (3683) http://myriascreen.com/ > (3683) c12c(sc3c1c(ncn3)Sc1n(nnn1)c1ccccc1)CCC2 > (3683) 4-(1-phenyl-1,2,3,4-tetraazol-5-ylthio)-5,6,7-trihydrocyclopenta[2,1-b]pyrimid ino[5,4-d]thiophene > (3683) 6 > (3683) 4 > (3683) 2 > (3683) -4.78103017807007 > (3683) 3.86132383346558 > (3683) 0 > (3683) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.0000 0.7100 0.0000 C 0 0 0 0 0 0 -0.8200 1.1800 0.0000 C 0 0 0 0 0 0 -1.6300 0.7000 0.0000 S 0 0 0 0 0 0 -2.4500 1.1700 0.0000 C 0 0 0 0 0 0 -3.2700 0.7000 0.0000 N 0 0 0 0 0 0 -4.0800 1.1700 0.0000 N 0 0 0 0 0 0 -4.0800 2.1200 0.0000 N 0 0 0 0 0 0 -2.4500 2.1200 0.0000 N 0 0 0 0 0 0 -3.2700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.4500 -0.7100 0.0000 C 0 0 0 0 0 0 -2.4500 -1.6500 0.0000 C 0 0 0 0 0 0 -3.2700 -2.1200 0.0000 C 0 0 0 0 0 0 -4.0800 -1.6500 0.0000 C 0 0 0 0 0 0 -4.0800 -0.7100 0.0000 C 0 0 0 0 0 0 0.0000 -0.2300 0.0000 O 0 0 0 0 0 0 0.8200 1.1800 0.0000 N 0 0 0 0 0 0 1.6300 0.7100 0.0000 C 0 0 0 0 0 0 2.4500 1.1800 0.0000 C 0 0 0 0 0 0 3.2700 0.7100 0.0000 O 0 0 0 0 0 0 4.0800 1.1800 0.0000 C 0 0 0 0 0 0 4.0800 2.1200 0.0000 C 0 0 0 0 0 0 2.4500 2.1200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 16 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (3684) R858838 > (3684) C14H13N5O2S > (3684) 315.355712890625 > (3684) > (3684) 47 > (3684) D > (3684) 2 > (3684) MyriaScreenII > (3684) http://myriascreen.com/ > (3684) C(CSc1n(nnn1)c1ccccc1)(=O)NCc1occc1 > (3684) N-(2-furylmethyl)-2-(1-phenyl(1,2,3,4-tetraazol-5-ylthio))acetamide > (3684) 7 > (3684) 4 > (3684) 5 > (3684) -4.30637121200562 > (3684) 3.37703943252563 > (3684) 2 > (3684) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 1.2000 -1.3800 0.0000 N 0 0 0 0 0 0 1.2000 -2.3100 0.0000 C 0 0 0 0 0 0 2.0000 -2.7700 0.0000 S 0 0 0 0 0 0 2.8000 -2.3100 0.0000 C 0 0 0 0 0 0 2.7900 -1.3800 0.0000 C 0 0 0 0 0 0 3.5900 -0.9200 0.0000 C 0 0 0 0 0 0 4.3900 -1.3800 0.0000 C 0 0 0 0 0 0 4.3900 -2.3100 0.0000 C 0 0 0 0 0 0 3.5900 -2.7700 0.0000 C 0 0 0 0 0 0 0.4000 -2.7700 0.0000 N 0 0 0 0 0 0 -0.4000 -1.3800 0.0000 N 0 0 0 0 0 0 0.4000 -0.9200 0.0000 C 0 0 0 0 0 0 0.4000 0.0000 0.0000 S 0 0 0 0 0 0 -0.4000 0.4600 0.0000 C 0 0 0 0 0 0 -0.4000 1.3800 0.0000 C 0 0 0 0 0 0 0.4000 1.8400 0.0000 O 0 0 0 0 0 0 -1.2000 1.8400 0.0000 N 0 0 0 0 0 0 -2.0000 1.3800 0.0000 C 0 0 0 0 0 0 -2.8000 1.8400 0.0000 C 0 0 0 0 0 0 -2.8000 2.7700 0.0000 C 0 0 0 0 0 0 -4.3900 2.7700 0.0000 C 0 0 0 0 0 0 -4.3900 1.8400 0.0000 C 0 0 0 0 0 0 -3.5900 1.3800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (3685) R858870 > (3685) C15H12N4O2S2 > (3685) 344.418029785156 > (3685) > (3685) 47 > (3685) E > (3685) 2 > (3685) MyriaScreenII > (3685) http://myriascreen.com/ > (3685) n12c(sc3c2cccc3)nnc1SCC(=O)NCc1ccco1 > (3685) N-(2-furylmethyl)-2-(4-hydro-1,2,4-triazolo[3,4-b]benzothiazol-3-ylthio)acetam ide > (3685) 6 > (3685) 4 > (3685) 5 > (3685) -4.96297454833984 > (3685) 4.9572582244873 > (3685) 2 > (3685) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 N 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 N 0 0 0 0 0 0 1.6600 0.9600 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 3.3300 0.9600 0.0000 O 0 0 0 0 0 0 2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 N 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 0.4800 0.0000 N 0 0 0 0 0 0 -1.6600 0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 1.9200 0.0000 O 0 0 0 0 0 0 -3.3300 0.9600 0.0000 C 0 0 0 0 0 0 -3.3300 -0.9600 0.0000 O 0 0 0 0 0 0 -1.6600 -1.9200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 10 17 1 0 11 12 1 0 11 16 2 0 12 13 1 0 12 15 1 0 13 14 2 0 M END > (3686) R865796 > (3686) C10H12N4O3 > (3686) 236.230438232422 > (3686) > (3686) 47 > (3686) F > (3686) 2 > (3686) MyriaScreenII > (3686) http://myriascreen.com/ > (3686) c12c(ncn2CC(=O)C)n(c(n(c1=O)C)=O)C > (3686) 1,3-dimethyl-7-(2-oxopropyl)-1,3,7-trihydropurine-2,6-dione > (3686) 7 > (3686) 4 > (3686) 2 > (3686) -2.78758716583252 > (3686) -0.871599435806274 > (3686) 3 > (3686) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.8200 0.6000 0.0000 C 0 0 0 0 0 0 -0.8200 -0.3400 0.0000 C 0 0 0 0 0 0 0.0000 -0.8200 0.0000 N 0 0 0 0 0 0 0.8200 -0.3400 0.0000 C 0 0 0 0 0 0 0.8200 0.6000 0.0000 N 0 0 0 0 0 0 1.2900 1.4100 0.0000 C 0 0 0 0 0 0 2.2300 1.4100 0.0000 C 0 0 0 0 0 0 2.7000 2.2300 0.0000 C 0 0 0 0 0 0 2.7000 0.6000 0.0000 C 0 0 0 0 0 0 1.6300 -0.8200 0.0000 N 0 0 0 0 0 0 2.4500 -0.3400 0.0000 C 0 0 0 0 0 0 3.2700 -0.8200 0.0000 C 0 0 0 0 0 0 2.4500 -2.2300 0.0000 C 0 0 0 0 0 0 1.6300 -1.7600 0.0000 C 0 0 0 0 0 0 -1.6300 -0.8200 0.0000 N 0 0 0 0 0 0 -2.4500 -0.3400 0.0000 C 0 0 0 0 0 0 -2.4500 0.6000 0.0000 N 0 0 0 0 0 0 -1.6300 1.0700 0.0000 C 0 0 0 0 0 0 -1.6300 2.0100 0.0000 O 0 0 0 0 0 0 -3.2600 1.0700 0.0000 C 0 0 0 0 0 0 -3.2600 -0.8200 0.0000 O 0 0 0 0 0 0 -1.6300 -1.7600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 15 22 1 0 16 17 1 0 16 21 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (3687) R866334 > (3687) C15H21N5O2 > (3687) 303.364227294922 > (3687) > (3687) 47 > (3687) G > (3687) 2 > (3687) MyriaScreenII > (3687) http://myriascreen.com/ > (3687) c12c(nc(n2CC(C)=C)N2CCCC2)n(c(n(c1=O)C)=O)C > (3687) 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-pyrrolidinyl-1,3,7-trihydropurine-2,6-d ione > (3687) 7 > (3687) 4 > (3687) 2 > (3687) -4.09619855880737 > (3687) 2.10175251960754 > (3687) 2 > (3687) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.0100 0.1900 0.0000 C 0 0 0 0 0 0 -1.0100 -0.7500 0.0000 C 0 0 0 0 0 0 -0.1900 -1.2200 0.0000 N 0 0 0 0 0 0 0.6300 -0.7500 0.0000 C 0 0 0 0 0 0 0.6300 0.1900 0.0000 N 0 0 0 0 0 0 1.1000 1.0100 0.0000 C 0 0 0 0 0 0 2.0400 1.0100 0.0000 C 0 0 0 0 0 0 2.5100 1.8200 0.0000 C 0 0 0 0 0 0 3.4500 1.8200 0.0000 C 0 0 0 0 0 0 2.0400 2.6400 0.0000 C 0 0 0 0 0 0 1.4400 -1.2200 0.0000 N 0 0 0 0 0 0 1.4400 -2.1700 0.0000 C 0 0 0 0 0 0 2.2600 -2.6400 0.0000 C 0 0 0 0 0 0 3.0800 -1.2200 0.0000 C 0 0 0 0 0 0 2.2600 -0.7500 0.0000 C 0 0 0 0 0 0 -1.8200 -1.2200 0.0000 N 0 0 0 0 0 0 -2.6400 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6400 0.1900 0.0000 N 0 0 0 0 0 0 -1.8200 0.6600 0.0000 C 0 0 0 0 0 0 -1.8200 1.6000 0.0000 O 0 0 0 0 0 0 -3.4500 -1.2200 0.0000 O 0 0 0 0 0 0 -1.8200 -2.1700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 22 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 M END > (3688) R866369 > (3688) C15H23N5O2 > (3688) 305.380126953125 > (3688) > (3688) 47 > (3688) H > (3688) 2 > (3688) MyriaScreenII > (3688) http://myriascreen.com/ > (3688) c12c(nc(n2CCC(C)C)N2CCCC2)n(c([nH]c1=O)=O)C > (3688) 3-methyl-7-(3-methylbutyl)-8-pyrrolidinyl-1,3,7-trihydropurine-2,6-dione > (3688) 7 > (3688) 4 > (3688) 3 > (3688) -4.05003929138184 > (3688) 2.18106198310852 > (3688) 2 > (3688) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.8100 0.6000 0.0000 C 0 0 0 0 0 0 -0.8100 -0.3400 0.0000 C 0 0 0 0 0 0 0.0000 -0.8100 0.0000 N 0 0 0 0 0 0 0.8100 -0.3400 0.0000 C 0 0 0 0 0 0 0.8100 0.6000 0.0000 N 0 0 0 0 0 0 1.2800 1.4100 0.0000 C 0 0 0 0 0 0 2.2200 1.4100 0.0000 C 0 0 0 0 0 0 2.6900 2.2200 0.0000 C 0 0 0 0 0 0 2.6900 0.6000 0.0000 C 0 0 0 0 0 0 1.6300 -0.8100 0.0000 N 0 0 0 0 0 0 2.4400 -0.3400 0.0000 C 0 0 0 0 0 0 3.2600 -0.8100 0.0000 C 0 0 0 0 0 0 2.4400 -2.2200 0.0000 C 0 0 0 0 0 0 1.6300 -1.7500 0.0000 C 0 0 0 0 0 0 -1.6300 -0.8100 0.0000 N 0 0 0 0 0 0 -2.4400 -0.3400 0.0000 C 0 0 0 0 0 0 -2.4400 0.6000 0.0000 N 0 0 0 0 0 0 -1.6300 1.0700 0.0000 C 0 0 0 0 0 0 -1.6300 2.0100 0.0000 O 0 0 0 0 0 0 -3.2600 -0.8100 0.0000 O 0 0 0 0 0 0 -1.6300 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 15 21 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 M END > (3689) R866873 > (3689) C14H19N5O2 > (3689) 289.337371826172 > (3689) > (3689) 47 > (3689) A > (3689) 3 > (3689) MyriaScreenII > (3689) http://myriascreen.com/ > (3689) c12c(nc(n2CC(C)=C)N2CCCC2)n(c([nH]c1=O)=O)C > (3689) 3-methyl-7-(2-methylprop-2-enyl)-8-pyrrolidinyl-1,3,7-trihydropurine-2,6-dione > (3689) 7 > (3689) 4 > (3689) 2 > (3689) -3.75357484817505 > (3689) 1.50598585605621 > (3689) 2 > (3689) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.2600 1.3500 0.0000 C 0 0 0 0 0 0 -1.2600 0.3700 0.0000 C 0 0 0 0 0 0 -0.4200 -0.1100 0.0000 N 0 0 0 0 0 0 0.4200 0.3700 0.0000 C 0 0 0 0 0 0 0.4200 1.3500 0.0000 N 0 0 0 0 0 0 0.9100 2.1900 0.0000 C 0 0 0 0 0 0 1.8800 2.1900 0.0000 C 0 0 0 0 0 0 2.3700 3.0300 0.0000 C 0 0 0 0 0 0 1.2600 -0.1100 0.0000 N 0 0 0 0 0 0 1.2600 -1.0900 0.0000 C 0 0 0 0 0 0 2.1100 -1.5700 0.0000 C 0 0 0 0 0 0 2.1100 -2.5400 0.0000 C 0 0 0 0 0 0 2.9500 -3.0300 0.0000 C 0 0 0 0 0 0 3.7900 -2.5400 0.0000 C 0 0 0 0 0 0 3.7900 -1.5700 0.0000 C 0 0 0 0 0 0 2.9500 -1.0900 0.0000 C 0 0 0 0 0 0 2.1100 0.3700 0.0000 C 0 0 0 0 0 0 -2.1100 -0.1100 0.0000 N 0 0 0 0 0 0 -2.9500 0.3700 0.0000 C 0 0 0 0 0 0 -2.9500 1.3500 0.0000 N 0 0 0 0 0 0 -2.1100 1.8300 0.0000 C 0 0 0 0 0 0 -2.1100 2.8100 0.0000 O 0 0 0 0 0 0 -3.7900 -0.1100 0.0000 O 0 0 0 0 0 0 -2.1100 -1.0900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 2 0 9 10 1 0 9 17 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 18 19 1 0 18 24 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 M END > (3690) R866938 > (3690) C17H19N5O2 > (3690) 325.370361328125 > (3690) > (3690) 47 > (3690) B > (3690) 3 > (3690) MyriaScreenII > (3690) http://myriascreen.com/ > (3690) c12c(nc(n2CC=C)N(Cc2ccccc2)C)n(c([nH]c1=O)=O)C > (3690) 3-methyl-8-[methylbenzylamino]-7-prop-2-enyl-1,3,7-trihydropurine-2,6-dione > (3690) 7 > (3690) 4 > (3690) 3 > (3690) -4.13654279708862 > (3690) 2.06801986694336 > (3690) 2 > (3690) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.0100 0.7200 0.0000 C 0 0 0 0 0 0 -1.0100 -0.2500 0.0000 C 0 0 0 0 0 0 -0.1700 -0.7300 0.0000 N 0 0 0 0 0 0 0.6700 -0.2500 0.0000 C 0 0 0 0 0 0 0.6700 0.7200 0.0000 N 0 0 0 0 0 0 1.1500 1.5600 0.0000 C 0 0 0 0 0 0 2.1200 1.5600 0.0000 C 0 0 0 0 0 0 2.6100 2.4000 0.0000 C 0 0 0 0 0 0 1.5100 -0.7300 0.0000 N 0 0 0 0 0 0 2.3500 -0.2500 0.0000 C 0 0 0 0 0 0 3.2500 -0.6100 0.0000 C 0 0 0 0 0 0 3.5300 -1.5400 0.0000 C 0 0 0 0 0 0 2.9800 -2.3400 0.0000 C 0 0 0 0 0 0 2.0100 -2.4000 0.0000 C 0 0 0 0 0 0 1.3600 -1.6900 0.0000 C 0 0 0 0 0 0 -1.8500 -0.7300 0.0000 N 0 0 0 0 0 0 -2.6900 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6900 0.7200 0.0000 N 0 0 0 0 0 0 -1.8500 1.2100 0.0000 C 0 0 0 0 0 0 -1.8500 2.1800 0.0000 O 0 0 0 0 0 0 -3.5300 -0.7300 0.0000 O 0 0 0 0 0 0 -1.8500 -1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 2 0 9 10 1 0 9 15 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 22 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 M END > (3691) R867136 > (3691) C15H21N5O2 > (3691) 303.364227294922 > (3691) > (3691) 47 > (3691) C > (3691) 3 > (3691) MyriaScreenII > (3691) http://myriascreen.com/ > (3691) c12c(nc(n2CC=C)N2CCCCCC2)n(c([nH]c1=O)=O)C > (3691) 8-azaperhydroepinyl-3-methyl-7-prop-2-enyl-1,3,7-trihydropurine-2,6-dione > (3691) 7 > (3691) 4 > (3691) 2 > (3691) -3.97691106796265 > (3691) 1.97095680236816 > (3691) 2 > (3691) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -2.1200 0.6200 0.0000 C 0 0 0 0 0 0 -2.1200 -0.3600 0.0000 C 0 0 0 0 0 0 -1.2700 -0.8500 0.0000 N 0 0 0 0 0 0 -0.4200 -0.3600 0.0000 C 0 0 0 0 0 0 -0.4200 0.6200 0.0000 N 0 0 0 0 0 0 0.0700 1.4600 0.0000 C 0 0 0 0 0 0 1.0400 1.4600 0.0000 C 0 0 0 0 0 0 1.5300 0.6200 0.0000 C 0 0 0 0 0 0 2.5100 0.6200 0.0000 C 0 0 0 0 0 0 3.0000 1.4600 0.0000 C 0 0 0 0 0 0 2.5100 2.3100 0.0000 C 0 0 0 0 0 0 1.5300 2.3100 0.0000 C 0 0 0 0 0 0 0.4200 -0.8400 0.0000 S 0 0 0 0 0 0 0.4300 -1.8200 0.0000 C 0 0 0 0 0 0 1.2800 -2.3100 0.0000 C 0 0 0 0 0 0 2.1200 -1.8100 0.0000 C 0 0 0 0 0 0 2.9700 -2.3000 0.0000 C 0 0 0 0 0 0 2.9700 -3.2800 0.0000 C 0 0 0 0 0 0 2.1300 -3.7700 0.0000 C 0 0 0 0 0 0 1.2800 -3.2800 0.0000 C 0 0 0 0 0 0 3.8200 -3.7600 0.0000 F 0 0 0 0 0 0 -2.9600 -0.8500 0.0000 N 0 0 0 0 0 0 -3.8100 -0.3600 0.0000 C 0 0 0 0 0 0 -3.8100 0.6200 0.0000 N 0 0 0 0 0 0 -2.9600 1.1100 0.0000 C 0 0 0 0 0 0 -2.9600 2.0800 0.0000 O 0 0 0 0 0 0 -4.6600 1.1100 0.0000 C 0 0 0 0 0 0 -4.6600 -0.8500 0.0000 O 0 0 0 0 0 0 -2.9600 -1.8300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 4 13 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 22 23 1 0 22 29 1 0 23 24 1 0 23 28 2 0 24 25 1 0 24 27 1 0 25 26 2 0 M END > (3692) R867322 > (3692) C21H19FN4O2S > (3692) 410.472015380859 > (3692) > (3692) 47 > (3692) D > (3692) 3 > (3692) MyriaScreenII > (3692) http://myriascreen.com/ > (3692) c12c(nc(n2Cc2ccccc2)SCc2ccc(cc2)F)n(c(n(c1=O)C)=O)C > (3692) 8-[(4-fluorophenyl)methylthio]-1,3-dimethyl-7-benzyl-1,3,7-trihydropurine-2,6- dione > (3692) 6 > (3692) 4 > (3692) 3 > (3692) -5.34372091293335 > (3692) 4.79315996170044 > (3692) 2 > (3692) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.2800 -0.0500 0.0000 C 0 0 0 0 0 0 -1.2800 -1.0200 0.0000 C 0 0 0 0 0 0 -0.4400 -1.5000 0.0000 N 0 0 0 0 0 0 0.4000 -1.0200 0.0000 C 0 0 0 0 0 0 0.4000 -0.0500 0.0000 N 0 0 0 0 0 0 0.8900 0.7900 0.0000 C 0 0 0 0 0 0 1.8600 0.7900 0.0000 C 0 0 0 0 0 0 2.3400 -0.0500 0.0000 C 0 0 0 0 0 0 3.3100 -0.0500 0.0000 C 0 0 0 0 0 0 3.8000 0.7900 0.0000 C 0 0 0 0 0 0 3.3100 1.6300 0.0000 C 0 0 0 0 0 0 2.3400 1.6300 0.0000 C 0 0 0 0 0 0 3.8000 2.4700 0.0000 C 0 0 0 0 0 0 1.2400 -1.5000 0.0000 S 0 0 0 0 0 0 -2.1200 -1.5000 0.0000 N 0 0 0 0 0 0 -2.9600 -1.0200 0.0000 C 0 0 0 0 0 0 -2.9600 -0.0500 0.0000 N 0 0 0 0 0 0 -2.1200 0.4400 0.0000 C 0 0 0 0 0 0 -2.1200 1.4100 0.0000 O 0 0 0 0 0 0 -3.8000 0.4400 0.0000 C 0 0 0 0 0 0 -3.8000 -1.5000 0.0000 O 0 0 0 0 0 0 -2.1200 -2.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 15 16 1 0 15 22 1 0 16 17 1 0 16 21 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (3693) R867497 > (3693) C15H16N4O2S > (3693) 316.3837890625 > (3693) > (3693) 47 > (3693) E > (3693) 3 > (3693) MyriaScreenII > (3693) http://myriascreen.com/ > (3693) c12c(nc(n2Cc2cccc(c2)C)S)n(c(n(c1=O)C)=O)C > (3693) 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-sulfanyl-1,3,7-trihydropurine-2,6-di one > (3693) 6 > (3693) 4 > (3693) 3 > (3693) -4.24171113967896 > (3693) 2.65798568725586 > (3693) 2 > (3693) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -3.1900 0.8400 0.0000 N 0 0 0 0 0 0 -3.1900 -0.1300 0.0000 C 0 0 0 0 0 0 -2.3500 -0.6200 0.0000 N 0 0 0 0 0 0 -1.5100 -0.1400 0.0000 N 0 0 0 0 0 0 -1.5100 0.8400 0.0000 C 0 0 0 0 0 0 -0.6600 1.3200 0.0000 S 0 0 0 0 0 0 0.1800 0.8400 0.0000 C 0 0 0 0 0 0 1.0200 1.3200 0.0000 C 0 0 0 0 0 0 1.0200 2.2900 0.0000 O 0 0 0 0 0 0 1.8600 0.8400 0.0000 C 0 0 0 0 0 0 1.8600 -0.1400 0.0000 C 0 0 0 0 0 0 2.7000 -0.6200 0.0000 C 0 0 0 0 0 0 3.5400 -0.1400 0.0000 C 0 0 0 0 0 0 3.5400 0.8400 0.0000 C 0 0 0 0 0 0 2.7000 1.3200 0.0000 C 0 0 0 0 0 0 2.7000 2.2900 0.0000 C 0 0 0 0 0 0 4.3800 -0.6200 0.0000 C 0 0 0 0 0 0 1.0200 -0.6200 0.0000 C 0 0 0 0 0 0 -2.2100 -1.5800 0.0000 C 0 0 0 0 0 0 -2.8700 -2.2900 0.0000 C 0 0 0 0 0 0 -3.8400 -2.2200 0.0000 C 0 0 0 0 0 0 -4.3800 -1.4100 0.0000 C 0 0 0 0 0 0 -4.0900 -0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 19 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 18 1 0 12 13 2 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (3694) R867799 > (3694) C18H23N3OS > (3694) 329.466247558594 > (3694) > (3694) 47 > (3694) F > (3694) 3 > (3694) MyriaScreenII > (3694) http://myriascreen.com/ > (3694) n1c2n(nc1SCC(=O)c1c(cc(cc1C)C)C)CCCCC2 > (3694) 2-(5H,6H,7H,8H,9H-1,2,4-triazolo[1,5-a]azaperhydroepin-2-ylthio)-1-(2,4,6-trim ethylphenyl)ethan-1-one > (3694) 4 > (3694) 4 > (3694) 3 > (3694) -5.05274391174316 > (3694) 4.88765954971313 > (3694) 1 > (3694) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.5200 -1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 -3.1500 0.0000 N 0 0 0 0 0 0 -0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 -0.8400 -1.7000 0.0000 N 0 0 0 0 0 0 -1.6800 -1.2100 0.0000 N 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 0.0000 -3.1500 0.0000 N 0 0 0 0 0 0 1.6800 -3.1500 0.0000 N 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 2.5200 -1.7000 0.0000 N 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 2.6700 0.0000 N 0 0 0 0 0 0 -0.8400 3.1500 0.0000 O 0 0 0 0 0 0 0.8400 3.1500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 3 4 1 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 13 1 0 7 8 2 0 7 11 1 0 8 9 1 0 8 10 1 0 11 12 3 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 2 0 19 21 1 0 M CHG 2 19 1 21 -1 M END > (3695) R868752 > (3695) C12H9N7O2 > (3695) 283.249450683594 > (3695) > (3695) 47 > (3695) G > (3695) 3 > (3695) MyriaScreenII > (3695) http://myriascreen.com/ > (3695) c1nn2c(n1)NC(=C(C2c1ccc(cc1)[N+](=O)[O-])C#N)N > (3695) 5-amino-7-(4-nitrophenyl)-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidine-6-car bonitrile > (3695) 9 > (3695) 4 > (3695) 0 > (3695) -3.06726479530334 > (3695) 0.249291241168976 > (3695) 2 > (3695) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.0800 0.4800 0.0000 N 0 0 0 0 0 0 -2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.9600 0.0000 C 0 0 0 0 0 0 -1.2500 1.9300 0.0000 O 0 0 0 0 0 0 1.2500 0.4800 0.0000 N 0 0 0 0 0 0 1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 2.0800 -0.9600 0.0000 N 0 0 0 0 0 0 2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 2.0800 -1.9300 0.0000 C 0 0 0 0 0 0 1.7300 1.3200 0.0000 C 0 0 0 0 0 0 2.7000 1.3200 0.0000 C 0 0 0 0 0 0 -1.2500 -1.9300 0.0000 C 0 0 0 0 0 0 -2.9200 -0.9600 0.0000 O 0 0 0 0 0 0 -2.9200 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 3 16 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 14 15 1 0 M END > (3696) R868930 > (3696) C11H17N5O2 > (3696) 251.288482666016 > (3696) > (3696) 47 > (3696) H > (3696) 3 > (3696) MyriaScreenII > (3696) http://myriascreen.com/ > (3696) n1(c(n(c2c(c1=O)n(c(n2)N(C)C)CC)C)=O)C > (3696) 8-(dimethylamino)-7-ethyl-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione > (3696) 7 > (3696) 4 > (3696) 1 > (3696) -3.33637380599976 > (3696) 0.502394437789917 > (3696) 2 > (3696) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -3.3500 0.3700 0.0000 N 0 0 0 0 0 0 -3.3500 -0.6000 0.0000 C 0 0 0 0 0 0 -2.5100 -1.0800 0.0000 N 0 0 0 0 0 0 -1.6800 -0.6000 0.0000 C 0 0 0 0 0 0 -1.6800 0.3700 0.0000 C 0 0 0 0 0 0 -2.5100 0.8600 0.0000 C 0 0 0 0 0 0 -2.5100 1.8200 0.0000 O 0 0 0 0 0 0 0.0000 0.3700 0.0000 N 0 0 0 0 0 0 0.0000 -0.6000 0.0000 C 0 0 0 0 0 0 -0.8400 -1.0800 0.0000 N 0 0 0 0 0 0 0.8400 -1.0800 0.0000 N 0 0 0 0 0 0 1.6800 -0.6000 0.0000 C 0 0 0 0 0 0 2.5100 -1.0800 0.0000 C 0 0 0 0 0 0 3.3500 -0.6000 0.0000 N 0 0 0 0 0 0 4.1900 -1.0800 0.0000 C 0 0 0 0 0 0 3.3500 0.3700 0.0000 C 0 0 0 0 0 0 0.4800 1.2100 0.0000 C 0 0 0 0 0 0 1.4500 1.2100 0.0000 C 0 0 0 0 0 0 1.9400 2.0500 0.0000 C 0 0 0 0 0 0 -2.5100 -2.0500 0.0000 C 0 0 0 0 0 0 -4.1900 -1.0800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 17 18 1 0 18 19 1 0 M END > (3697) R868957 > (3697) C13H22N6O2 > (3697) 294.35693359375 > (3697) > (3697) 47 > (3697) A > (3697) 4 > (3697) MyriaScreenII > (3697) http://myriascreen.com/ > (3697) [nH]1c(n(c2c(c1=O)n(c(n2)NCCN(C)C)CCC)C)=O > (3697) 8-{[2-(dimethylamino)ethyl]amino}-3-methyl-7-propyl-1,3,7-trihydropurine-2,6-d ione > (3697) 8 > (3697) 4 > (3697) 4 > (3697) -3.17831921577454 > (3697) -0.252109616994858 > (3697) 2 > (3697) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.5100 0.7200 0.0000 N 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 -0.7200 0.0000 N 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.7200 0.0000 C 0 0 0 0 0 0 -1.6700 1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 2.1700 0.0000 O 0 0 0 0 0 0 0.8400 0.7200 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7200 0.0000 N 0 0 0 0 0 0 1.6700 -0.7200 0.0000 N 0 0 0 0 0 0 2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 3.3500 -0.7200 0.0000 C 0 0 0 0 0 0 1.6700 -1.6900 0.0000 C 0 0 0 0 0 0 0.8400 -2.1700 0.0000 C 0 0 0 0 0 0 1.3200 1.5600 0.0000 C 0 0 0 0 0 0 2.2900 1.5600 0.0000 C 0 0 0 0 0 0 -1.6700 -1.6900 0.0000 C 0 0 0 0 0 0 -3.3500 -0.7200 0.0000 O 0 0 0 0 0 0 -3.3500 1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 20 1 0 2 3 1 0 2 19 2 0 3 4 1 0 3 18 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 16 17 1 0 M END > (3698) R868973 > (3698) C13H21N5O2 > (3698) 279.342254638672 > (3698) > (3698) 47 > (3698) B > (3698) 4 > (3698) MyriaScreenII > (3698) http://myriascreen.com/ > (3698) n1(c(n(c2c(c1=O)n(c(n2)N(CC)CC)CC)C)=O)C > (3698) 8-(diethylamino)-7-ethyl-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione > (3698) 7 > (3698) 4 > (3698) 3 > (3698) -3.79800963401794 > (3698) 1.49618005752563 > (3698) 2 > (3698) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.9200 0.4800 0.0000 N 0 0 0 0 0 0 -2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 -0.9600 0.0000 N 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 0.9600 0.0000 C 0 0 0 0 0 0 -2.0900 1.9300 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 1.2500 -0.9600 0.0000 N 0 0 0 0 0 0 2.0900 -0.4800 0.0000 C 0 0 0 0 0 0 2.9200 -0.9600 0.0000 C 0 0 0 0 0 0 3.7600 -0.4800 0.0000 C 0 0 0 0 0 0 0.9000 1.3200 0.0000 C 0 0 0 0 0 0 1.8600 1.3200 0.0000 C 0 0 0 0 0 0 -2.0900 -1.9300 0.0000 C 0 0 0 0 0 0 -3.7600 -0.9600 0.0000 O 0 0 0 0 0 0 -3.7600 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 17 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 15 16 1 0 M END > (3699) R869007 > (3699) C12H17N5O2 > (3699) 263.299468994141 > (3699) > (3699) 47 > (3699) C > (3699) 4 > (3699) MyriaScreenII > (3699) http://myriascreen.com/ > (3699) n1(c(n(c2c(c1=O)n(c(n2)NCC=C)CC)C)=O)C > (3699) 7-ethyl-1,3-dimethyl-8-(prop-2-enylamino)-1,3,7-trihydropurine-2,6-dione > (3699) 7 > (3699) 4 > (3699) 3 > (3699) -3.37068748474121 > (3699) 0.708416819572449 > (3699) 2 > (3699) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.9300 0.3700 0.0000 N 0 0 0 0 0 0 -2.9300 -0.6000 0.0000 C 0 0 0 0 0 0 -2.1000 -1.0800 0.0000 N 0 0 0 0 0 0 -1.2600 -0.6000 0.0000 C 0 0 0 0 0 0 -1.2600 0.3700 0.0000 C 0 0 0 0 0 0 -2.1000 0.8600 0.0000 C 0 0 0 0 0 0 -2.1000 1.8200 0.0000 O 0 0 0 0 0 0 0.4200 0.3700 0.0000 N 0 0 0 0 0 0 0.4200 -0.6000 0.0000 C 0 0 0 0 0 0 -0.4200 -1.0800 0.0000 N 0 0 0 0 0 0 1.2600 -1.0800 0.0000 N 0 0 0 0 0 0 2.1000 -0.6000 0.0000 C 0 0 0 0 0 0 2.9300 -1.0800 0.0000 C 0 0 0 0 0 0 3.7700 -0.6000 0.0000 C 0 0 0 0 0 0 2.1000 0.3700 0.0000 C 0 0 0 0 0 0 0.9000 1.2100 0.0000 C 0 0 0 0 0 0 1.8700 1.2100 0.0000 C 0 0 0 0 0 0 2.3500 2.0500 0.0000 C 0 0 0 0 0 0 -2.1000 -2.0500 0.0000 C 0 0 0 0 0 0 -3.7700 -1.0800 0.0000 O 0 0 0 0 0 0 -3.7700 0.8600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 16 17 1 0 17 18 1 0 M END > (3700) R869139 > (3700) C14H23N5O2 > (3700) 293.369110107422 > (3700) > (3700) 47 > (3700) D > (3700) 4 > (3700) MyriaScreenII > (3700) http://myriascreen.com/ > (3700) n1(c(n(c2c(c1=O)n(c(n2)NC(CC)C)CCC)C)=O)C > (3700) 1,3-dimethyl-8-[(methylpropyl)amino]-7-propyl-1,3,7-trihydropurine-2,6-dione > (3700) 7 > (3700) 4 > (3700) 4 > (3700) -3.90901851654053 > (3700) 1.92033755779266 > (3700) 2 > (3700) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -3.6600 0.4700 0.0000 N 0 0 0 0 0 0 -3.6600 -0.4700 0.0000 C 0 0 0 0 0 0 -2.8500 -0.9400 0.0000 N 0 0 0 0 0 0 -2.0400 -0.4700 0.0000 C 0 0 0 0 0 0 -2.0400 0.4700 0.0000 C 0 0 0 0 0 0 -2.8500 0.9400 0.0000 C 0 0 0 0 0 0 -2.8500 1.8800 0.0000 O 0 0 0 0 0 0 -0.4100 0.4700 0.0000 N 0 0 0 0 0 0 -0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 -1.2200 -0.9400 0.0000 N 0 0 0 0 0 0 0.4100 -0.9400 0.0000 O 0 0 0 0 0 0 1.2200 -0.4700 0.0000 C 0 0 0 0 0 0 1.2200 0.4700 0.0000 C 0 0 0 0 0 0 2.0400 -0.9400 0.0000 C 0 0 0 0 0 0 2.8500 -0.4700 0.0000 O 0 0 0 0 0 0 3.6600 -0.9400 0.0000 C 0 0 0 0 0 0 3.6600 -1.8800 0.0000 C 0 0 0 0 0 0 4.4800 -0.4700 0.0000 C 0 0 0 0 0 0 -2.8500 -1.8800 0.0000 C 0 0 0 0 0 0 -4.4800 -0.9400 0.0000 O 0 0 0 0 0 0 -4.4800 0.9400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 13 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 M END > (3701) R869279 > (3701) C13H18N4O4 > (3701) 294.310485839844 > (3701) > (3701) 47 > (3701) E > (3701) 4 > (3701) MyriaScreenII > (3701) http://myriascreen.com/ > (3701) n1(c(n(c2c(c1=O)n1c(n2)OC(C1)COC(C)C)C)=O)C > (3701) 1,3-dimethyl-7-[(methylethoxy)methyl]-1,3,5-trihydro-6H,7H-1,3-oxazolidino[3,2 -h]purine-2,4-dione > (3701) 8 > (3701) 4 > (3701) 3 > (3701) -3.37458610534668 > (3701) 0.177645221352577 > (3701) 4 > (3701) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.5100 0.7200 0.0000 N 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 -0.7200 0.0000 N 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.7200 0.0000 C 0 0 0 0 0 0 -1.6700 1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 2.1700 0.0000 O 0 0 0 0 0 0 0.8400 0.7200 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7200 0.0000 N 0 0 0 0 0 0 1.6700 -0.7200 0.0000 N 0 0 0 0 0 0 1.6700 -1.6900 0.0000 C 0 0 0 0 0 0 0.8400 -2.1700 0.0000 C 0 0 0 0 0 0 1.6700 1.2100 0.0000 C 0 0 0 0 0 0 2.5100 0.7200 0.0000 C 0 0 0 0 0 0 3.3400 1.2100 0.0000 C 0 0 0 0 0 0 2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 -1.6900 0.0000 C 0 0 0 0 0 0 -3.3400 -0.7200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 19 2 0 3 4 1 0 3 18 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 15 16 1 0 15 17 1 0 M END > (3702) R869295 > (3702) C12H19N5O2 > (3702) 265.315368652344 > (3702) > (3702) 47 > (3702) F > (3702) 4 > (3702) MyriaScreenII > (3702) http://myriascreen.com/ > (3702) [nH]1c(n(c2c(c1=O)n(c(n2)NCC)CC(C)C)C)=O > (3702) 8-(ethylamino)-3-methyl-7-(2-methylpropyl)-1,3,7-trihydropurine-2,6-dione > (3702) 7 > (3702) 4 > (3702) 3 > (3702) -3.33556699752808 > (3702) 0.827668428421021 > (3702) 2 > (3702) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -3.3700 0.7300 0.0000 N 0 0 0 0 0 0 -3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 -0.7300 0.0000 N 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 0.7300 0.0000 C 0 0 0 0 0 0 -2.5200 1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 2.1900 0.0000 O 0 0 0 0 0 0 0.0000 0.7300 0.0000 N 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 1.6800 -2.1900 0.0000 C 0 0 0 0 0 0 2.5200 -1.7000 0.0000 N 0 0 0 0 0 0 3.3700 -2.1900 0.0000 C 0 0 0 0 0 0 4.2100 -1.7000 0.0000 C 0 0 0 0 0 0 2.5200 -0.7300 0.0000 C 0 0 0 0 0 0 3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 0.7300 0.0000 C 0 0 0 0 0 0 2.5200 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 -1.7000 0.0000 C 0 0 0 0 0 0 -4.2100 -0.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 23 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 19 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 19 20 1 0 20 21 1 0 20 22 1 0 M END > (3703) R869317 > (3703) C16H28N6O2 > (3703) 336.437561035156 > (3703) > (3703) 47 > (3703) G > (3703) 4 > (3703) MyriaScreenII > (3703) http://myriascreen.com/ > (3703) [nH]1c(n(c2c(c1=O)n(c(n2)NCCN(CC)CC)CC(C)C)C)=O > (3703) 8-{[2-(diethylamino)ethyl]amino}-3-methyl-7-(2-methylpropyl)-1,3,7-trihydropur ine-2,6-dione > (3703) 8 > (3703) 4 > (3703) 6 > (3703) -3.86531639099121 > (3703) 1.21891570091248 > (3703) 2 > (3703) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.8600 1.4200 0.0000 N 0 0 0 0 0 0 -2.8600 0.4700 0.0000 C 0 0 0 0 0 0 -2.0500 0.0000 0.0000 N 0 0 0 0 0 0 -1.2300 0.4700 0.0000 C 0 0 0 0 0 0 -1.2300 1.4200 0.0000 C 0 0 0 0 0 0 -2.0500 1.8900 0.0000 C 0 0 0 0 0 0 -2.0500 2.8300 0.0000 O 0 0 0 0 0 0 0.4100 1.4200 0.0000 N 0 0 0 0 0 0 0.4100 0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 0.0000 0.0000 N 0 0 0 0 0 0 1.2300 0.0000 0.0000 N 0 0 0 0 0 0 1.2300 -0.9400 0.0000 C 0 0 0 0 0 0 2.0500 -1.4200 0.0000 C 0 0 0 0 0 0 2.0500 -2.3600 0.0000 O 0 0 0 0 0 0 2.8600 -2.8300 0.0000 C 0 0 0 0 0 0 3.6800 -2.3600 0.0000 C 0 0 0 0 0 0 2.8600 -0.9400 0.0000 C 0 0 0 0 0 0 1.2300 1.8900 0.0000 C 0 0 0 0 0 0 2.0500 1.4200 0.0000 C 0 0 0 0 0 0 2.8600 1.8900 0.0000 C 0 0 0 0 0 0 2.0500 0.4700 0.0000 C 0 0 0 0 0 0 -2.0500 -0.9400 0.0000 C 0 0 0 0 0 0 -3.6800 0.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 18 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 19 20 1 0 19 21 1 0 M END > (3704) R869325 > (3704) C15H19N5O3 > (3704) 317.347747802734 > (3704) > (3704) 47 > (3704) H > (3704) 4 > (3704) MyriaScreenII > (3704) http://myriascreen.com/ > (3704) [nH]1c(n(c2c(c1=O)n(c(n2)NCc1occc1)CC(C)C)C)=O > (3704) 8-[(2-furylmethyl)amino]-3-methyl-7-(2-methylpropyl)-1,3,7-trihydropurine-2,6- dione > (3704) 8 > (3704) 4 > (3704) 4 > (3704) -3.76923108100891 > (3704) 1.53377783298492 > (3704) 3 > (3704) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -3.4400 0.3700 0.0000 N 0 0 0 0 0 0 -3.4400 -0.6000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0800 0.0000 N 0 0 0 0 0 0 -1.7600 -0.6000 0.0000 C 0 0 0 0 0 0 -1.7600 0.3700 0.0000 C 0 0 0 0 0 0 -2.6000 0.8600 0.0000 C 0 0 0 0 0 0 -2.6000 1.8300 0.0000 O 0 0 0 0 0 0 -0.0800 0.3700 0.0000 N 0 0 0 0 0 0 -0.0800 -0.6000 0.0000 C 0 0 0 0 0 0 -0.9200 -1.0800 0.0000 N 0 0 0 0 0 0 0.4000 1.2100 0.0000 C 0 0 0 0 0 0 1.3700 1.2100 0.0000 C 0 0 0 0 0 0 1.8600 0.3700 0.0000 C 0 0 0 0 0 0 2.8300 0.3700 0.0000 C 0 0 0 0 0 0 3.3100 1.2100 0.0000 C 0 0 0 0 0 0 2.8300 2.0500 0.0000 C 0 0 0 0 0 0 1.8600 2.0500 0.0000 C 0 0 0 0 0 0 4.2800 1.2100 0.0000 F 0 0 0 0 0 0 -2.6000 -2.0500 0.0000 C 0 0 0 0 0 0 -4.2800 -1.0800 0.0000 O 0 0 0 0 0 0 -4.2800 0.8600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (3705) R869465 > (3705) C14H13FN4O2 > (3705) 288.281372070313 > (3705) > (3705) 47 > (3705) A > (3705) 5 > (3705) MyriaScreenII > (3705) http://myriascreen.com/ > (3705) n1(c(n(c2c(c1=O)n(cn2)Cc1ccc(cc1)F)C)=O)C > (3705) 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione > (3705) 6 > (3705) 4 > (3705) 1 > (3705) -3.90513873100281 > (3705) 2.0658757686615 > (3705) 2 > (3705) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -4.1100 0.6000 0.0000 N 0 0 0 0 0 0 -4.1100 -0.3500 0.0000 C 0 0 0 0 0 0 -3.2900 -0.8200 0.0000 N 0 0 0 0 0 0 -2.4600 -0.3500 0.0000 C 0 0 0 0 0 0 -2.4600 0.6000 0.0000 C 0 0 0 0 0 0 -3.2900 1.0800 0.0000 C 0 0 0 0 0 0 -3.2900 2.0200 0.0000 O 0 0 0 0 0 0 -0.8200 0.6000 0.0000 N 0 0 0 0 0 0 -0.8200 -0.3500 0.0000 C 0 0 0 0 0 0 -1.6400 -0.8200 0.0000 N 0 0 0 0 0 0 0.0000 -0.8200 0.0000 N 0 0 0 0 0 0 0.8200 -0.3500 0.0000 C 0 0 0 0 0 0 1.6400 -0.8200 0.0000 C 0 0 0 0 0 0 2.4600 -0.3500 0.0000 C 0 0 0 0 0 0 3.2900 -0.8200 0.0000 N 0 0 0 0 0 0 3.2900 -1.7700 0.0000 C 0 0 0 0 0 0 4.1100 -2.2400 0.0000 C 0 0 0 0 0 0 4.9300 -0.8200 0.0000 N 0 0 0 0 0 0 4.1100 -0.3500 0.0000 C 0 0 0 0 0 0 -0.3500 1.4200 0.0000 C 0 0 0 0 0 0 0.6000 1.4200 0.0000 C 0 0 0 0 0 0 1.0800 2.2400 0.0000 C 0 0 0 0 0 0 1.0800 0.6000 0.0000 C 0 0 0 0 0 0 -3.2900 -1.7700 0.0000 C 0 0 0 0 0 0 -4.9300 -0.8200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 25 2 0 3 4 1 0 3 24 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 20 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 1 0 21 22 1 0 21 23 1 0 M END > (3706) R869961 > (3706) C16H23N7O2 > (3706) 345.404602050781 > (3706) > (3706) 47 > (3706) B > (3706) 5 > (3706) MyriaScreenII > (3706) http://myriascreen.com/ > (3706) [nH]1c(n(c2c(c1=O)n(c(n2)NCCCn1ccnc1)CC(C)C)C)=O > (3706) 8-[(3-imidazolylpropyl)amino]-3-methyl-7-(2-methylpropyl)-1,3,7-trihydropurine -2,6-dione > (3706) 9 > (3706) 4 > (3706) 6 > (3706) -3.82696866989136 > (3706) 1.08013451099396 > (3706) 2 > (3706) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.2500 -0.9600 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 1.2500 0.4800 0.0000 C 0 0 0 0 0 0 2.0800 0.9600 0.0000 C 0 0 0 0 0 0 2.9100 0.4800 0.0000 C 0 0 0 0 0 0 2.9100 -0.4800 0.0000 C 0 0 0 0 0 0 2.0800 -0.9600 0.0000 C 0 0 0 0 0 0 3.7400 -0.9600 0.0000 Cl 0 0 0 0 0 0 3.7500 0.9600 0.0000 Cl 0 0 0 0 0 0 -0.4200 0.4800 0.0000 O 0 0 0 0 0 0 -2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9100 -0.9600 0.0000 S 0 0 0 0 0 0 -3.7500 -0.4800 0.0000 C 0 0 0 0 0 0 -3.7400 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 0.4800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 11 1 0 8 9 2 0 8 10 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (3707) R870900 > (3707) C10H7Cl2N3OS > (3707) 288.156585693359 > (3707) > (3707) 47 > (3707) C > (3707) 5 > (3707) MyriaScreenII > (3707) http://myriascreen.com/ > (3707) N(C(Nc1ccc(c(c1)Cl)Cl)=O)c1sccn1 > (3707) [(3,4-dichlorophenyl)amino]-N-(1,3-thiazol-2-yl)carboxamide > (3707) 4 > (3707) 4 > (3707) 0 > (3707) -3.9760537147522 > (3707) 3.39524269104004 > (3707) 1 > (3707) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8300 -0.9600 0.0000 N 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 N 0 0 0 0 0 0 1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 1.6700 0.4800 0.0000 C 0 0 0 0 0 0 2.5000 0.9600 0.0000 C 0 0 0 0 0 0 3.3400 0.4800 0.0000 C 0 0 0 0 0 0 3.3400 -0.4800 0.0000 C 0 0 0 0 0 0 2.5000 -0.9600 0.0000 C 0 0 0 0 0 0 4.1700 -0.9600 0.0000 Cl 0 0 0 0 0 0 4.1700 0.9600 0.0000 Cl 0 0 0 0 0 0 0.0000 0.4800 0.0000 O 0 0 0 0 0 0 -1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 -0.9600 0.0000 S 0 0 0 0 0 0 -3.3400 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3400 0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 0.4800 0.0000 N 0 0 0 0 0 0 -4.1700 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 11 1 0 8 9 2 0 8 10 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 M END > (3708) R870935 > (3708) C11H9Cl2N3OS > (3708) 302.183471679688 > (3708) > (3708) 47 > (3708) D > (3708) 5 > (3708) MyriaScreenII > (3708) http://myriascreen.com/ > (3708) N(C(Nc1ccc(c(c1)Cl)Cl)=O)c1scc(n1)C > (3708) [(3,4-dichlorophenyl)amino]-N-(4-methyl(1,3-thiazol-2-yl))carboxamide > (3708) 4 > (3708) 4 > (3708) 0 > (3708) -4.19363832473755 > (3708) 3.84799265861511 > (3708) 1 > (3708) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 Cl 0 0 0 0 0 0 3.9000 1.0000 0.0000 Cl 0 0 0 0 0 0 -0.4300 0.5000 0.0000 O 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 8 10 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (3709) R871036 > (3709) C13H11Cl2N3O > (3709) 296.155364990234 > (3709) > (3709) 47 > (3709) E > (3709) 5 > (3709) MyriaScreenII > (3709) http://myriascreen.com/ > (3709) N(C(Nc1ccc(c(c1)Cl)Cl)=O)c1ncccc1C > (3709) [(3,4-dichlorophenyl)amino]-N-(3-methyl(2-pyridyl))carboxamide > (3709) 4 > (3709) 4 > (3709) 0 > (3709) -4.26766395568848 > (3709) 3.96464252471924 > (3709) 1 > (3709) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -1.2700 0.9800 0.0000 C 0 0 0 0 0 0 -1.2700 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 N 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 0.4200 0.9800 0.0000 C 0 0 0 0 0 0 -0.4200 1.4700 0.0000 C 0 0 0 0 0 0 -0.4200 2.4500 0.0000 C 0 0 0 0 0 0 -1.2700 2.9400 0.0000 N 0 0 0 0 0 0 -0.4200 -1.4700 0.0000 C 0 0 0 0 0 0 -1.2700 -1.9600 0.0000 C 0 0 0 0 0 0 -2.1200 -0.4900 0.0000 C 0 0 0 0 0 0 -2.9700 0.0000 0.0000 C 0 0 0 0 0 0 -2.9700 0.9800 0.0000 O 0 0 0 0 0 0 -3.8200 -0.4900 0.0000 C 0 0 0 0 0 0 -4.6700 0.0000 0.0000 C 0 0 0 0 0 0 -5.5200 -0.4900 0.0000 C 0 0 0 0 0 0 -5.5200 -1.4700 0.0000 C 0 0 0 0 0 0 -4.6700 -1.9600 0.0000 C 0 0 0 0 0 0 -3.8200 -1.4700 0.0000 C 0 0 0 0 0 0 0.4200 -1.9600 0.0000 C 0 0 0 0 0 0 1.2700 -1.4700 0.0000 C 0 0 0 0 0 0 2.1200 -1.9600 0.0000 C 0 0 0 0 0 0 2.9700 -1.4700 0.0000 C 0 0 0 0 0 0 2.9700 -0.4900 0.0000 C 0 0 0 0 0 0 2.1200 0.0000 0.0000 C 0 0 0 0 0 0 1.2700 -0.4900 0.0000 C 0 0 0 0 0 0 3.8200 0.0000 0.0000 C 0 0 0 0 0 0 4.6700 -0.4900 0.0000 C 0 0 0 0 0 0 5.5200 0.0000 0.0000 C 0 0 0 0 0 0 5.5200 0.9800 0.0000 C 0 0 0 0 0 0 4.6700 1.4700 0.0000 C 0 0 0 0 0 0 3.8200 0.9800 0.0000 C 0 0 0 0 0 0 0.4200 -2.9400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 1 0 2 11 2 0 3 4 1 0 3 9 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 3 0 9 10 2 0 9 20 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 1 0 20 33 2 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 27 28 2 0 27 32 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 M END > (3710) R872172 > (3710) C29H18N2O2 > (3710) 426.474212646484 > (3710) > (3710) 47 > (3710) F > (3710) 5 > (3710) MyriaScreenII > (3710) http://myriascreen.com/ > (3710) c1c2n(ccc1C#N)c(cc2C(=O)c1ccccc1)C(c1ccc(cc1)c1ccccc1)=O > (3710) 1-(phenylcarbonyl)-3-[(4-phenylphenyl)carbonyl]indolizine-7-carbonitrile > (3710) 4 > (3710) 3 > (3710) 2 > (3710) -6.06960678100586 > (3710) 6.41034984588623 > (3710) 2 > (3710) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 29 0 0 0 0 0 0 0 0999 V2000 -0.4100 -0.9500 0.0000 C 0 0 0 0 0 0 -0.4100 -1.9000 0.0000 C 0 0 0 0 0 0 0.4100 -2.3800 0.0000 N 0 0 0 0 0 0 1.2400 -1.9000 0.0000 C 0 0 0 0 0 0 1.2400 -0.9500 0.0000 N 0 0 0 0 0 0 0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 0.4100 0.4800 0.0000 O 0 0 0 0 0 0 1.2400 0.9500 0.0000 C 0 0 0 0 0 0 2.0600 0.4800 0.0000 C 0 0 0 0 0 0 2.8900 0.9500 0.0000 C 0 0 0 0 0 0 2.8900 1.9000 0.0000 C 0 0 0 0 0 0 2.0600 2.3800 0.0000 C 0 0 0 0 0 0 1.2400 1.9000 0.0000 C 0 0 0 0 0 0 4.5300 1.9000 0.0000 O 0 0 0 0 0 0 4.5300 0.9500 0.0000 C 0 0 0 0 0 0 3.7100 0.4800 0.0000 O 0 0 0 0 0 0 -1.2400 -2.3800 0.0000 S 0 0 0 0 0 0 -2.0600 -1.9000 0.0000 C 0 0 0 0 0 0 -2.0600 -0.9500 0.0000 C 0 0 0 0 0 0 -2.8900 -0.4800 0.0000 C 0 0 0 0 0 0 -2.8900 0.4800 0.0000 C 0 0 0 0 0 0 -3.7100 0.9500 0.0000 C 0 0 0 0 0 0 -4.5300 0.4800 0.0000 C 0 0 0 0 0 0 -4.5300 -0.4800 0.0000 C 0 0 0 0 0 0 -3.7100 -0.9500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (3711) R873365 > (3711) C19H12N2O3S > (3711) 348.381958007813 > (3711) > (3711) 47 > (3711) G > (3711) 5 > (3711) MyriaScreenII > (3711) http://myriascreen.com/ > (3711) c12c(ncnc1Oc1cc3c(cc1)OCO3)scc2c1ccccc1 > (3711) 4-(2H-benzo[3,4-d]1,3-dioxolen-5-yloxy)-5-phenylthiopheno[2,3-d]pyrimidine > (3711) 5 > (3711) 4 > (3711) 2 > (3711) -4.72315835952759 > (3711) 3.73666596412659 > (3711) 3 > (3711) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 30 0 0 0 0 0 0 0 0999 V2000 -1.6500 -0.9500 0.0000 C 0 0 0 0 0 0 -1.6500 -1.9100 0.0000 C 0 0 0 0 0 0 -0.8300 -2.3800 0.0000 N 0 0 0 0 0 0 0.0000 -1.9100 0.0000 C 0 0 0 0 0 0 0.0000 -0.9500 0.0000 N 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 N 0 0 0 0 0 0 0.0000 0.9500 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 1.6500 0.9500 0.0000 C 0 0 0 0 0 0 2.4800 0.4800 0.0000 C 0 0 0 0 0 0 3.3000 0.9500 0.0000 C 0 0 0 0 0 0 3.3000 1.9100 0.0000 C 0 0 0 0 0 0 2.4800 2.3800 0.0000 C 0 0 0 0 0 0 1.6500 1.9100 0.0000 C 0 0 0 0 0 0 4.1300 2.3800 0.0000 O 0 0 0 0 0 0 4.9500 1.9100 0.0000 C 0 0 0 0 0 0 4.9500 0.9500 0.0000 C 0 0 0 0 0 0 4.1300 0.4800 0.0000 O 0 0 0 0 0 0 0.8300 -2.3800 0.0000 C 0 0 0 0 0 0 -2.4800 -2.3800 0.0000 S 0 0 0 0 0 0 -3.3000 -1.9100 0.0000 C 0 0 0 0 0 0 -3.3000 -0.9500 0.0000 C 0 0 0 0 0 0 -4.9500 -0.9500 0.0000 C 0 0 0 0 0 0 -4.9500 -1.9100 0.0000 C 0 0 0 0 0 0 -4.1300 -2.3800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 20 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 19 1 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 18 19 1 0 21 22 1 0 22 23 2 0 22 26 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > (3712) R873411 > (3712) C20H21N3O2S > (3712) 367.471771240234 > (3712) > (3712) 47 > (3712) H > (3712) 5 > (3712) MyriaScreenII > (3712) http://myriascreen.com/ > (3712) c12c(nc(nc1NCCc1cc3c(cc1)OCCO3)C)sc1c2CCC1 > (3712) (2-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)ethyl)(2-methyl(5,6,7-trihydrocyclopenta [2,1-d]pyrimidino[4,5-b]thiophen-4-yl))amine > (3712) 5 > (3712) 4 > (3712) 3 > (3712) -5.30189514160156 > (3712) 5.50703096389771 > (3712) 2 > (3712) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 1.6800 -1.9400 0.0000 C 0 0 0 0 0 0 2.5200 -2.4300 0.0000 N 0 0 0 0 0 0 3.3700 -1.9400 0.0000 C 0 0 0 0 0 0 3.3700 -0.9700 0.0000 N 0 0 0 0 0 0 2.5200 -0.4900 0.0000 C 0 0 0 0 0 0 2.5200 0.4900 0.0000 N 0 0 0 0 0 0 3.3700 0.9700 0.0000 C 0 0 0 0 0 0 3.3700 1.9400 0.0000 C 0 0 0 0 0 0 2.5200 2.4300 0.0000 O 0 0 0 0 0 0 1.6800 1.9400 0.0000 C 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 -2.4300 0.0000 S 0 0 0 0 0 0 0.0000 -1.9400 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 0.9700 0.0000 C 0 0 0 0 0 0 -2.5200 0.4900 0.0000 C 0 0 0 0 0 0 -2.5200 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 -3.3700 0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (3713) R873438 > (3713) C17H17N3OS > (3713) 311.407592773438 > (3713) > (3713) 47 > (3713) A > (3713) 6 > (3713) MyriaScreenII > (3713) http://myriascreen.com/ > (3713) c12c(ncnc1N1CCOCC1)scc2c1ccc(cc1)C > (3713) 5-(4-methylphenyl)-4-morpholin-4-ylthiopheno[2,3-d]pyrimidine > (3713) 4 > (3713) 4 > (3713) 0 > (3713) -4.80955362319946 > (3713) 4.23741149902344 > (3713) 1 > (3713) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -3.3800 0.4900 0.0000 N 0 0 0 0 0 0 -4.2200 0.9800 0.0000 N 0 0 0 0 0 0 -4.2200 1.9500 0.0000 N 0 0 0 0 0 0 -2.5300 1.9500 0.0000 N 0 0 0 0 0 0 -2.5400 0.9800 0.0000 C 0 0 0 0 0 0 -1.6900 0.4900 0.0000 S 0 0 0 0 0 0 -0.8500 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 N 0 0 0 0 0 0 1.6900 0.4900 0.0000 C 0 0 0 0 0 0 1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 2.5300 -0.9800 0.0000 C 0 0 0 0 0 0 3.3800 -0.4900 0.0000 C 0 0 0 0 0 0 3.3800 0.4900 0.0000 C 0 0 0 0 0 0 2.5300 0.9700 0.0000 C 0 0 0 0 0 0 2.5300 1.9500 0.0000 C 0 0 0 0 0 0 3.3800 2.4400 0.0000 C 0 0 0 0 0 0 4.2200 1.9500 0.0000 C 0 0 0 0 0 0 4.2200 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -0.4900 0.0000 O 0 0 0 0 0 0 -3.3700 -0.4900 0.0000 C 0 0 0 0 0 0 -4.2200 -0.9700 0.0000 C 0 0 0 0 0 0 -4.2200 -1.9500 0.0000 C 0 0 0 0 0 0 -3.3700 -2.4400 0.0000 C 0 0 0 0 0 0 -2.5300 -1.9500 0.0000 C 0 0 0 0 0 0 -2.5300 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (3714) R873500 > (3714) C19H15N5OS > (3714) 361.427185058594 > (3714) > (3714) 47 > (3714) B > (3714) 6 > (3714) MyriaScreenII > (3714) http://myriascreen.com/ > (3714) n1(nnnc1SCC(Nc1cccc2c1cccc2)=O)c1ccccc1 > (3714) N-naphthyl-2-(1-phenyl(1,2,3,4-tetraazol-5-ylthio))acetamide > (3714) 6 > (3714) 4 > (3714) 3 > (3714) -5.18056678771973 > (3714) 5.21492862701416 > (3714) 1 > (3714) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 1.5600 -1.5000 0.0000 C 0 0 0 0 0 0 1.5600 -2.4800 0.0000 C 0 0 0 0 0 0 2.4000 -2.9700 0.0000 N 0 0 0 0 0 0 3.2500 -2.4800 0.0000 C 0 0 0 0 0 0 3.2500 -1.5000 0.0000 N 0 0 0 0 0 0 2.4000 -1.0200 0.0000 C 0 0 0 0 0 0 2.4000 -0.0400 0.0000 N 0 0 0 0 0 0 3.2800 0.3800 0.0000 C 0 0 0 0 0 0 3.5000 1.3300 0.0000 C 0 0 0 0 0 0 2.8900 2.0900 0.0000 C 0 0 0 0 0 0 1.9200 2.0900 0.0000 N 0 0 0 0 0 0 1.3100 1.3300 0.0000 C 0 0 0 0 0 0 1.5300 0.3800 0.0000 C 0 0 0 0 0 0 1.4900 2.9700 0.0000 C 0 0 0 0 0 0 0.7200 -2.9700 0.0000 S 0 0 0 0 0 0 -0.1300 -2.4800 0.0000 C 0 0 0 0 0 0 -0.1300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.9700 -1.0200 0.0000 C 0 0 0 0 0 0 -0.9700 -0.0400 0.0000 C 0 0 0 0 0 0 -1.8100 0.4400 0.0000 C 0 0 0 0 0 0 -2.6500 -0.0400 0.0000 C 0 0 0 0 0 0 -2.6500 -1.0200 0.0000 C 0 0 0 0 0 0 -1.8100 -1.5000 0.0000 C 0 0 0 0 0 0 -3.5000 0.4400 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (3715) R873586 > (3715) C18H19FN4S > (3715) 342.440216064453 > (3715) > (3715) 47 > (3715) C > (3715) 6 > (3715) MyriaScreenII > (3715) http://myriascreen.com/ > (3715) c12c(ncnc1N1CCCN(CC1)C)scc2c1ccc(cc1)F > (3715) 5-(4-fluorophenyl)-4-(4-methyl(1,4-diazaperhydroepinyl))thiopheno[2,3-d]pyrimi dine > (3715) 4 > (3715) 4 > (3715) 0 > (3715) -4.93901252746582 > (3715) 4.24236679077148 > (3715) 0 > (3715) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -1.2300 -0.9500 0.0000 C 0 0 0 0 0 0 -1.2300 -1.8900 0.0000 C 0 0 0 0 0 0 -0.4100 -2.3700 0.0000 N 0 0 0 0 0 0 0.4100 -1.8900 0.0000 C 0 0 0 0 0 0 0.4100 -0.9500 0.0000 N 0 0 0 0 0 0 -0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 0.4700 0.0000 O 0 0 0 0 0 0 0.4100 0.9500 0.0000 C 0 0 0 0 0 0 1.2300 0.4700 0.0000 C 0 0 0 0 0 0 2.0500 0.9500 0.0000 C 0 0 0 0 0 0 2.0500 1.8900 0.0000 C 0 0 0 0 0 0 1.2300 2.3700 0.0000 C 0 0 0 0 0 0 0.4100 1.8900 0.0000 C 0 0 0 0 0 0 2.8700 0.4700 0.0000 N 0 0 0 0 0 0 3.6900 0.9500 0.0000 C 0 0 0 0 0 0 4.5100 0.4700 0.0000 C 0 0 0 0 0 0 3.6900 1.8900 0.0000 O 0 0 0 0 0 0 -2.0500 -2.3700 0.0000 S 0 0 0 0 0 0 -2.8700 -1.8900 0.0000 C 0 0 0 0 0 0 -2.8700 -0.9500 0.0000 C 0 0 0 0 0 0 -4.5100 -0.9500 0.0000 C 0 0 0 0 0 0 -4.5100 -1.8900 0.0000 C 0 0 0 0 0 0 -3.6900 -2.3700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 14 15 1 0 15 16 1 0 15 17 2 0 18 19 1 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (3716) R873799 > (3716) C17H15N3O2S > (3716) 325.39111328125 > (3716) > (3716) 47 > (3716) D > (3716) 6 > (3716) MyriaScreenII > (3716) http://myriascreen.com/ > (3716) c12c(ncnc1Oc1cc(ccc1)NC(C)=O)sc1c2CCC1 > (3716) N-(3-(5,6,7-trihydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-4-yloxy)phenyl) acetamide > (3716) 5 > (3716) 4 > (3716) 2 > (3716) -4.27824783325195 > (3716) 2.74371290206909 > (3716) 2 > (3716) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 1.2300 -0.9500 0.0000 C 0 0 0 0 0 0 1.2300 -1.8900 0.0000 C 0 0 0 0 0 0 2.0500 -2.3700 0.0000 N 0 0 0 0 0 0 2.8700 -1.8900 0.0000 C 0 0 0 0 0 0 2.8700 -0.9500 0.0000 N 0 0 0 0 0 0 2.0500 -0.4700 0.0000 C 0 0 0 0 0 0 2.0500 0.4700 0.0000 N 0 0 0 0 0 0 2.8700 0.9500 0.0000 C 0 0 0 0 0 0 2.8700 1.8900 0.0000 C 0 0 0 0 0 0 1.2300 1.8900 0.0000 C 0 0 0 0 0 0 1.2300 0.9500 0.0000 N 0 0 0 0 0 0 0.4100 2.3700 0.0000 C 0 0 0 0 0 0 3.6900 0.4700 0.0000 N 0 0 0 0 0 0 0.4100 -2.3700 0.0000 S 0 0 0 0 0 0 -0.4100 -1.8900 0.0000 C 0 0 0 0 0 0 -0.4100 -0.9500 0.0000 C 0 0 0 0 0 0 -1.2300 -0.4700 0.0000 C 0 0 0 0 0 0 -1.2300 0.4700 0.0000 C 0 0 0 0 0 0 -2.0500 0.9500 0.0000 C 0 0 0 0 0 0 -2.8700 0.4700 0.0000 C 0 0 0 0 0 0 -2.8700 -0.4700 0.0000 C 0 0 0 0 0 0 -2.0500 -0.9500 0.0000 C 0 0 0 0 0 0 -3.6900 0.9500 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 12 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (3717) R873926 > (3717) C16H12FN5S > (3717) 325.369384765625 > (3717) > (3717) 47 > (3717) E > (3717) 6 > (3717) MyriaScreenII > (3717) http://myriascreen.com/ > (3717) c12c(ncnc1n1c(cc(n1)C)N)scc2c1ccc(cc1)F > (3717) 1-[5-(4-fluorophenyl)thiopheno[3,2-e]pyrimidin-4-yl]-3-methylpyrazole-5-ylamin e > (3717) 5 > (3717) 4 > (3717) 0 > (3717) -4.59803771972656 > (3717) 4.00174570083618 > (3717) 0 > (3717) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 1.2600 -1.7000 0.0000 N 0 0 0 0 0 0 2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 2.1100 -0.2400 0.0000 N 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 1.2200 0.0000 N 0 0 0 0 0 0 2.1100 1.7000 0.0000 C 0 0 0 0 0 0 2.9500 1.2200 0.0000 C 0 0 0 0 0 0 2.9500 0.2400 0.0000 C 0 0 0 0 0 0 3.7900 -0.2400 0.0000 N 0 0 0 0 0 0 4.6400 0.2400 0.0000 C 0 0 0 0 0 0 4.6400 1.2200 0.0000 C 0 0 0 0 0 0 3.7900 1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7000 0.0000 S 0 0 0 0 0 0 -1.2600 -1.2200 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 1.2200 0.0000 C 0 0 0 0 0 0 -2.9500 1.7000 0.0000 C 0 0 0 0 0 0 -3.7900 1.2200 0.0000 C 0 0 0 0 0 0 -3.7900 0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6400 1.7000 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (3718) R874000 > (3718) C18H13BrN4S > (3718) 397.298187255859 > (3718) > (3718) 47 > (3718) F > (3718) 6 > (3718) MyriaScreenII > (3718) http://myriascreen.com/ > (3718) c12c(ncnc1NCc1cnccc1)scc2c1ccc(cc1)Br > (3718) [5-(4-bromophenyl)thiopheno[3,2-e]pyrimidin-4-yl](3-pyridylmethyl)amine > (3718) 4 > (3718) 4 > (3718) 2 > (3718) -5.01638793945313 > (3718) 4.66956949234009 > (3718) 0 > (3718) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 2.1000 -1.7000 0.0000 N 0 0 0 0 0 0 2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 2.9400 -0.2400 0.0000 N 0 0 0 0 0 0 2.1000 0.2400 0.0000 C 0 0 0 0 0 0 2.1000 1.2100 0.0000 N 0 0 0 0 0 0 2.9400 1.7000 0.0000 C 0 0 0 0 0 0 2.9400 2.6700 0.0000 C 0 0 0 0 0 0 2.1000 3.1500 0.0000 O 0 0 0 0 0 0 1.2600 2.6700 0.0000 C 0 0 0 0 0 0 1.2600 1.7000 0.0000 C 0 0 0 0 0 0 0.4200 -1.7000 0.0000 S 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 -2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 -1.7000 0.0000 C 0 0 0 0 0 0 -2.9400 -2.6700 0.0000 C 0 0 0 0 0 0 -2.1000 -3.1500 0.0000 C 0 0 0 0 0 0 -1.2600 -2.6700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (3719) R874043 > (3719) C16H15N3OS > (3719) 297.380706787109 > (3719) > (3719) 47 > (3719) G > (3719) 6 > (3719) MyriaScreenII > (3719) http://myriascreen.com/ > (3719) c12c(ncnc1N1CCOCC1)sc(c2)c1ccccc1 > (3719) 4-morpholin-4-yl-6-phenylthiopheno[2,3-d]pyrimidine > (3719) 4 > (3719) 4 > (3719) 0 > (3719) -4.59148406982422 > (3719) 3.78542876243591 > (3719) 1 > (3719) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -0.8500 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8500 -1.2200 0.0000 C 0 0 0 0 0 0 0.0000 -1.7100 0.0000 N 0 0 0 0 0 0 0.8500 -1.2200 0.0000 C 0 0 0 0 0 0 0.8500 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 O 0 0 0 0 0 0 0.8500 1.7100 0.0000 C 0 0 0 0 0 0 1.7000 1.2200 0.0000 C 0 0 0 0 0 0 2.5400 1.7100 0.0000 C 0 0 0 0 0 0 2.5400 2.6900 0.0000 C 0 0 0 0 0 0 1.7000 3.1800 0.0000 C 0 0 0 0 0 0 0.8500 2.6900 0.0000 C 0 0 0 0 0 0 3.3900 3.1800 0.0000 O 0 0 0 0 0 0 4.2400 2.6900 0.0000 C 0 0 0 0 0 0 4.2400 1.7100 0.0000 C 0 0 0 0 0 0 3.3900 1.2200 0.0000 C 0 0 0 0 0 0 3.3900 0.2400 0.0000 C 0 0 0 0 0 0 4.2400 -0.2400 0.0000 C 0 0 0 0 0 0 5.0900 0.2400 0.0000 C 0 0 0 0 0 0 5.0900 1.2200 0.0000 C 0 0 0 0 0 0 -1.7000 -1.7100 0.0000 S 0 0 0 0 0 0 -2.5400 -1.2200 0.0000 C 0 0 0 0 0 0 -2.5400 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3900 -1.7100 0.0000 C 0 0 0 0 0 0 -3.3900 -2.6900 0.0000 C 0 0 0 0 0 0 -4.2400 -3.1800 0.0000 C 0 0 0 0 0 0 -5.0900 -2.6900 0.0000 C 0 0 0 0 0 0 -5.0900 -1.7100 0.0000 C 0 0 0 0 0 0 -4.2400 -1.2200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (3720) R874078 > (3720) C25H18N2O2S > (3720) 410.496185302734 > (3720) > (3720) 47 > (3720) H > (3720) 6 > (3720) MyriaScreenII > (3720) http://myriascreen.com/ > (3720) c12c(ncnc1Oc1ccc(cc1)OCc1ccccc1)sc(c2)c1ccccc1 > (3720) 6-phenyl-4-[4-(phenylmethoxy)phenoxy]thiopheno[2,3-d]pyrimidine > (3720) 4 > (3720) 3 > (3720) 2 > (3720) -6.05609703063965 > (3720) 6.74584007263184 > (3720) 2 > (3720) 0 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -1.3300 -0.8900 0.0000 C 0 0 0 0 0 0 -1.3300 -1.8900 0.0000 C 0 0 0 0 0 0 -0.4600 -2.3900 0.0000 N 0 0 0 0 0 0 0.4000 -1.8900 0.0000 C 0 0 0 0 0 0 1.2700 -2.3900 0.0000 C 0 0 0 0 0 0 1.2700 -3.3900 0.0000 C 0 0 0 0 0 0 2.1400 -3.8900 0.0000 C 0 0 0 0 0 0 3.0000 -3.3900 0.0000 C 0 0 0 0 0 0 3.8700 -3.8900 0.0000 C 0 0 0 0 0 0 4.7300 -3.3900 0.0000 C 0 0 0 0 0 0 4.7300 -2.3900 0.0000 C 0 0 0 0 0 0 3.8700 -1.8900 0.0000 C 0 0 0 0 0 0 3.0000 -2.3900 0.0000 C 0 0 0 0 0 0 0.4000 -3.8900 0.0000 C 0 0 0 0 0 0 -0.4600 -3.3900 0.0000 C 0 0 0 0 0 0 -2.1900 -0.3900 0.0000 N 0 0 0 0 0 0 -2.1900 0.6100 0.0000 C 0 0 0 0 0 0 -3.0000 1.2000 0.0000 C 0 0 0 0 0 0 -3.8700 0.7000 0.0000 C 0 0 0 0 0 0 -3.8700 -0.3000 0.0000 O 0 0 0 0 0 0 -4.7300 -0.8000 0.0000 C 0 0 0 0 0 0 -4.7300 -1.8000 0.0000 C 0 0 0 0 0 0 -4.7300 1.2000 0.0000 O 0 0 0 0 0 0 -2.6900 2.1500 0.0000 C 0 0 0 0 0 0 -1.6900 2.1500 0.0000 C 0 0 0 0 0 0 -1.1900 3.0200 0.0000 C 0 0 0 0 0 0 -1.6900 3.8900 0.0000 C 0 0 0 0 0 0 -2.6900 3.8900 0.0000 C 0 0 0 0 0 0 -3.1900 3.0200 0.0000 C 0 0 0 0 0 0 -1.3900 1.2000 0.0000 S 0 0 0 0 0 0 -0.4600 -0.3900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 31 2 0 2 3 1 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 14 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 16 17 1 0 17 18 2 0 17 30 1 0 18 19 1 0 18 24 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 1 0 24 25 2 0 24 29 1 0 25 26 1 0 25 30 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > (3721) ST086396 > (3721) C25H32N2O3S > (3721) 440.606750488281 > (3721) > (3721) 47 > (3721) A > (3721) 7 > (3721) MyriaScreenII > (3721) http://myriascreen.com/ > (3721) C(Nc1c(c2c(s1)CCCC2)C(OCC)=O)(CN1CCC(CC1)Cc1ccccc1)=O > (3721) ethyl 2-{2-[4-benzylpiperidyl]acetylamino}-4,5,6,7-tetrahydrobenzo[b]thiophene -3-carboxylate > (3721) 5 > (3721) 3 > (3721) 5 > (3721) -5.97846746444702 > (3721) 6.41084098815918 > (3721) 3 > (3721) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -0.9200 -0.5700 0.0000 C 0 0 0 0 0 0 -0.9200 -1.5700 0.0000 C 0 0 0 0 0 0 -0.0500 -2.0700 0.0000 N 0 0 0 0 0 0 0.8200 -1.5700 0.0000 C 0 0 0 0 0 0 1.6800 -2.0700 0.0000 C 0 0 0 0 0 0 1.6800 -3.0700 0.0000 N 0 0 0 0 0 0 0.8200 -3.5700 0.0000 C 0 0 0 0 0 0 -0.0500 -3.0700 0.0000 C 0 0 0 0 0 0 2.5500 -3.5700 0.0000 C 0 0 0 0 0 0 2.5500 -4.5700 0.0000 C 0 0 0 0 0 0 3.4200 -5.0700 0.0000 C 0 0 0 0 0 0 4.2800 -4.5700 0.0000 C 0 0 0 0 0 0 4.2800 -3.5700 0.0000 C 0 0 0 0 0 0 3.4200 -3.0700 0.0000 C 0 0 0 0 0 0 -0.0500 -0.0700 0.0000 N 0 0 0 0 0 0 -0.0500 0.9300 0.0000 C 0 0 0 0 0 0 0.7600 1.5200 0.0000 N 0 0 0 0 0 0 0.4500 2.4700 0.0000 C 0 0 0 0 0 0 -0.5500 2.4700 0.0000 C 0 0 0 0 0 0 -1.0500 3.3400 0.0000 C 0 0 0 0 0 0 -0.5500 4.2000 0.0000 C 0 0 0 0 0 0 -0.8600 1.5200 0.0000 S 0 0 0 0 0 0 0.9500 3.3400 0.0000 C 0 0 0 0 0 0 0.4500 4.2000 0.0000 C 0 0 0 0 0 0 0.9500 5.0700 0.0000 C 0 0 0 0 0 0 1.9500 5.0700 0.0000 C 0 0 0 0 0 0 2.4500 4.2000 0.0000 C 0 0 0 0 0 0 1.9500 3.3400 0.0000 C 0 0 0 0 0 0 -1.7800 -0.0700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 29 2 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 9 1 0 7 8 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 2 0 16 22 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 22 1 0 20 21 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (3722) ST086399 > (3722) C23H26N4OS > (3722) 406.551788330078 > (3722) > (3722) 47 > (3722) B > (3722) 7 > (3722) MyriaScreenII > (3722) http://myriascreen.com/ > (3722) C(Nc1nc(c(s1)CC)c1ccccc1)(CN1CCN(CC1)c1ccccc1)=O > (3722) N-(5-ethyl-4-phenyl(1,3-thiazol-2-yl))-2-(4-phenylpiperazinyl)acetamide > (3722) 5 > (3722) 4 > (3722) 2 > (3722) -5.36119985580444 > (3722) 4.7000527381897 > (3722) 1 > (3722) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 2.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 2.2500 0.0000 C 0 0 0 0 0 0 0.4300 2.7500 0.0000 O 0 0 0 0 0 0 0.4300 3.7500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 N 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 N 0 0 0 0 0 0 0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 0.4300 -3.2500 0.0000 C 0 0 0 0 0 0 1.3000 -3.7500 0.0000 O 0 0 0 0 0 0 2.1700 -3.2500 0.0000 C 0 0 0 0 0 0 2.1700 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (3723) ST086434 > (3723) C13H18N2O3 > (3723) 250.297607421875 > (3723) > (3723) 47 > (3723) C > (3723) 7 > (3723) MyriaScreenII > (3723) http://myriascreen.com/ > (3723) c1(ccccc1OC)NC(CN1CCOCC1)=O > (3723) N-(2-methoxyphenyl)-2-morpholin-4-ylacetamide > (3723) 5 > (3723) 4 > (3723) 2 > (3723) -3.12336897850037 > (3723) 0.253308922052383 > (3723) 3 > (3723) 1 $$$$ 12131116032D http://www.chemnavigator.com 9 8 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.5000 -0.8700 0.0000 N 0 0 0 0 0 0 -1.5000 -0.8700 0.0000 C 0 0 0 0 0 0 -2.0000 -1.7300 0.0000 C 0 0 0 0 0 0 -3.0000 -1.7300 0.0000 O 0 0 0 0 0 0 1.0000 0.0000 0.0000 N 0 0 0 0 0 0 1.5000 0.8700 0.0000 C 0 0 0 0 0 0 2.5000 0.8700 0.0000 C 0 0 0 0 0 0 3.0000 1.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 M END > (3724) ST086448 > (3724) C5H14N2O2 > (3724) 134.178436279297 > (3724) > (3724) 47 > (3724) D > (3724) 7 > (3724) MyriaScreenII > (3724) http://myriascreen.com/ > (3724) C(NCCO)NCCO > (3724) 2-({[(2-hydroxyethyl)amino]methyl}amino)ethan-1-ol > (3724) 4 > (3724) 4 > (3724) 8 > (3724) -1.51135206222534 > (3724) -2.50630021095276 > (3724) 2 > (3724) 4 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -1.6700 -0.5700 0.0000 C 0 0 0 0 0 0 -1.6700 -1.5700 0.0000 C 0 0 0 0 0 0 -0.8000 -2.0700 0.0000 N 0 0 0 0 0 0 0.0700 -1.5700 0.0000 C 0 0 0 0 0 0 0.9300 -2.0700 0.0000 C 0 0 0 0 0 0 0.9300 -3.0700 0.0000 N 0 0 0 0 0 0 0.0700 -3.5700 0.0000 C 0 0 0 0 0 0 -0.8000 -3.0700 0.0000 C 0 0 0 0 0 0 1.8000 -3.5700 0.0000 C 0 0 0 0 0 0 1.8000 -4.5700 0.0000 C 0 0 0 0 0 0 2.6600 -5.0700 0.0000 C 0 0 0 0 0 0 3.5300 -4.5700 0.0000 C 0 0 0 0 0 0 3.5300 -3.5700 0.0000 C 0 0 0 0 0 0 2.6600 -3.0700 0.0000 C 0 0 0 0 0 0 -2.5300 -0.0700 0.0000 N 0 0 0 0 0 0 -2.5300 0.9300 0.0000 C 0 0 0 0 0 0 -1.7200 1.5200 0.0000 N 0 0 0 0 0 0 -2.0300 2.4700 0.0000 C 0 0 0 0 0 0 -3.0300 2.4700 0.0000 C 0 0 0 0 0 0 -3.5300 3.3400 0.0000 C 0 0 0 0 0 0 -3.0300 4.2000 0.0000 C 0 0 0 0 0 0 -2.0300 4.2000 0.0000 C 0 0 0 0 0 0 -1.5300 3.3400 0.0000 C 0 0 0 0 0 0 -3.5300 5.0700 0.0000 C 0 0 0 0 0 0 -3.3400 1.5200 0.0000 S 0 0 0 0 0 0 -0.8000 -0.0700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 26 2 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 9 1 0 7 8 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 2 0 16 25 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 25 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (3725) ST086479 > (3725) C20H22N4OS > (3725) 366.487030029297 > (3725) > (3725) 47 > (3725) E > (3725) 7 > (3725) MyriaScreenII > (3725) http://myriascreen.com/ > (3725) C(Nc1nc2c(s1)cc(cc2)C)(CN1CCN(CC1)c1ccccc1)=O > (3725) N-(6-methylbenzothiazol-2-yl)-2-(4-phenylpiperazinyl)acetamide > (3725) 5 > (3725) 4 > (3725) 1 > (3725) -4.78466510772705 > (3725) 3.39637112617493 > (3725) 1 > (3725) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.6700 -1.3200 0.0000 C 0 0 0 0 0 0 -1.6700 -2.3200 0.0000 C 0 0 0 0 0 0 -0.8000 -2.8200 0.0000 N 0 0 0 0 0 0 0.0700 -2.3200 0.0000 C 0 0 0 0 0 0 0.9300 -2.8200 0.0000 C 0 0 0 0 0 0 0.9300 -3.8200 0.0000 N 0 0 0 0 0 0 0.0700 -4.3200 0.0000 C 0 0 0 0 0 0 -0.8000 -3.8200 0.0000 C 0 0 0 0 0 0 1.8000 -4.3200 0.0000 C 0 0 0 0 0 0 2.6600 -3.8200 0.0000 C 0 0 0 0 0 0 3.5300 -4.3200 0.0000 O 0 0 0 0 0 0 -2.5300 -0.8200 0.0000 N 0 0 0 0 0 0 -2.5300 0.1800 0.0000 C 0 0 0 0 0 0 -1.7200 0.7700 0.0000 N 0 0 0 0 0 0 -2.0300 1.7200 0.0000 C 0 0 0 0 0 0 -3.0300 1.7200 0.0000 C 0 0 0 0 0 0 -3.5300 2.5900 0.0000 C 0 0 0 0 0 0 -3.0300 3.4500 0.0000 C 0 0 0 0 0 0 -2.0300 3.4500 0.0000 C 0 0 0 0 0 0 -1.5300 2.5900 0.0000 C 0 0 0 0 0 0 -3.5300 4.3200 0.0000 C 0 0 0 0 0 0 -3.3400 0.7700 0.0000 S 0 0 0 0 0 0 -0.8000 -0.8200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 23 2 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 9 1 0 7 8 1 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 2 0 13 22 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 22 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (3726) ST086481 > (3726) C16H22N4O2S > (3726) 334.442443847656 > (3726) > (3726) 47 > (3726) F > (3726) 7 > (3726) MyriaScreenII > (3726) http://myriascreen.com/ > (3726) C(Nc1nc2c(s1)cc(cc2)C)(CN1CCN(CC1)CCO)=O > (3726) 2-[4-(2-hydroxyethyl)piperazinyl]-N-(6-methylbenzothiazol-2-yl)acetamide > (3726) 6 > (3726) 4 > (3726) 3 > (3726) -3.51366972923279 > (3726) 8.72391685843468E-02 > (3726) 2 > (3726) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.1000 -1.3200 0.0000 C 0 0 0 0 0 0 -2.1000 -2.3200 0.0000 C 0 0 0 0 0 0 -1.2300 -2.8200 0.0000 N 0 0 0 0 0 0 -0.3700 -2.3200 0.0000 C 0 0 0 0 0 0 0.5000 -2.8200 0.0000 C 0 0 0 0 0 0 1.3700 -2.3200 0.0000 C 0 0 0 0 0 0 1.3700 -1.3200 0.0000 O 0 0 0 0 0 0 2.2300 -2.8200 0.0000 O 0 0 0 0 0 0 3.1000 -2.3200 0.0000 C 0 0 0 0 0 0 3.9600 -2.8200 0.0000 C 0 0 0 0 0 0 0.5000 -3.8200 0.0000 C 0 0 0 0 0 0 -0.3700 -4.3200 0.0000 C 0 0 0 0 0 0 -1.2300 -3.8200 0.0000 C 0 0 0 0 0 0 -1.2300 -0.8200 0.0000 O 0 0 0 0 0 0 -2.9600 -0.8200 0.0000 N 0 0 0 0 0 0 -2.9600 0.1800 0.0000 C 0 0 0 0 0 0 -3.7700 0.7700 0.0000 S 0 0 0 0 0 0 -3.4600 1.7200 0.0000 C 0 0 0 0 0 0 -3.9600 2.5900 0.0000 C 0 0 0 0 0 0 -3.4600 3.4500 0.0000 C 0 0 0 0 0 0 -2.4600 3.4500 0.0000 C 0 0 0 0 0 0 -1.9600 2.5900 0.0000 C 0 0 0 0 0 0 -2.4600 1.7200 0.0000 C 0 0 0 0 0 0 -2.1600 0.7700 0.0000 N 0 0 0 0 0 0 -3.9600 4.3200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 15 1 0 2 3 1 0 3 4 1 0 3 13 1 0 4 5 1 0 5 6 1 0 5 11 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 15 16 1 0 16 17 1 0 16 24 2 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 20 25 1 0 21 22 2 0 22 23 1 0 23 24 1 0 M END > (3727) ST086482 > (3727) C18H23N3O3S > (3727) 361.465026855469 > (3727) > (3727) 47 > (3727) G > (3727) 7 > (3727) MyriaScreenII > (3727) http://myriascreen.com/ > (3727) C(Nc1nc2c(s1)cc(cc2)C)(CN1CC(CCC1)C(=O)OCC)=O > (3727) ethyl 1-{[N-(6-methylbenzothiazol-2-yl)carbamoyl]methyl}piperidine-3-carboxyla te > (3727) 6 > (3727) 4 > (3727) 5 > (3727) -4.53078699111938 > (3727) 2.97003817558289 > (3727) 3 > (3727) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 O 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 O 0 0 0 0 0 0 3.0300 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 13 14 1 0 13 15 2 0 M END > (3728) ST086490 > (3728) C11H13NO3 > (3728) 207.229156494141 > (3728) > (3728) 47 > (3728) H > (3728) 7 > (3728) MyriaScreenII > (3728) http://myriascreen.com/ > (3728) C(CCC(Nc1ccccc1)=O)C(O)=O > (3728) 4-(N-phenylcarbamoyl)butanoic acid > (3728) 4 > (3728) 4 > (3728) 5 > (3728) -3.200514793396 > (3728) 1.73306727409363 > (3728) 3 > (3728) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.2300 0.0000 C 0 0 0 0 0 0 0.9200 -0.2300 0.0000 C 0 0 0 0 0 0 0.9200 -1.1500 0.0000 C 0 0 0 0 0 0 0.0000 -1.6000 0.0000 N 0 0 0 0 0 0 -0.9200 -1.1500 0.0000 C 0 0 0 0 0 0 -0.9200 -0.2300 0.0000 C 0 0 0 0 0 0 -1.8300 0.2300 0.0000 C 0 0 0 0 0 0 -2.7500 -0.2300 0.0000 C 0 0 0 0 0 0 -2.7500 -1.1500 0.0000 C 0 0 0 0 0 0 -1.8300 -1.6000 0.0000 C 0 0 0 0 0 0 1.8300 -1.6000 0.0000 C 0 0 0 0 0 0 1.8300 0.2300 0.0000 O 0 0 0 0 0 0 0.0000 1.1400 0.0000 C 0 0 0 0 0 0 -0.9200 1.6000 0.0000 O 0 0 0 0 0 0 0.9200 1.6000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 13 1 0 2 3 2 0 2 12 1 0 3 4 1 0 3 11 1 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 13 14 2 0 13 15 1 0 M END > (3729) ST086496 > (3729) C11H9NO3 > (3729) 203.197402954102 > (3729) > (3729) 47 > (3729) A > (3729) 8 > (3729) MyriaScreenII > (3729) http://myriascreen.com/ > (3729) c1(c(c(C)nc2c1cccc2)O)C(=O)O > (3729) 3-hydroxy-2-methylquinoline-4-carboxylic acid > (3729) 4 > (3729) 4 > (3729) 3 > (3729) -3.24546575546265 > (3729) 2.11753702163696 > (3729) 3 > (3729) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 1 0 0 0 0 0999 V2000 -1.1500 -1.2400 0.0000 C 0 0 0 0 0 0 -1.1500 -2.0800 0.0000 O 0 0 0 0 0 0 -1.7700 -0.8900 0.0000 C 0 0 1 0 0 0 -2.2100 -0.4100 0.0000 H 0 0 0 0 0 0 -2.6700 -1.4100 0.0000 C 0 0 0 0 0 0 -3.5600 -0.8900 0.0000 C 0 0 0 0 0 0 -3.5600 0.1400 0.0000 C 0 0 0 0 0 0 -2.6700 0.6600 0.0000 C 0 0 0 0 0 0 -1.7700 0.1400 0.0000 C 0 0 2 0 0 0 -2.3900 -0.0500 0.0000 H 0 0 0 0 0 0 -1.0800 0.5300 0.0000 C 0 0 0 0 0 0 -1.0800 1.3300 0.0000 O 0 0 0 0 0 0 0.0200 0.2400 0.0000 N 0 0 0 0 0 0 1.4900 0.6300 0.0000 C 0 0 0 0 0 0 2.0100 -0.2500 0.0000 C 0 0 0 0 0 0 3.0400 -0.2600 0.0000 C 0 0 0 0 0 0 3.5600 0.6300 0.0000 C 0 0 0 0 0 0 3.0400 1.5300 0.0000 C 0 0 0 0 0 0 2.0100 1.5300 0.0000 C 0 0 0 0 0 0 1.4600 2.0800 0.0000 Cl 0 0 0 0 0 0 -0.1000 -1.2400 0.0000 O 0 0 0 0 0 0 1 2 2 0 3 1 1 0 1 21 1 0 3 4 1 6 3 5 1 0 3 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 8 1 0 9 10 1 6 9 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 M END > (3730) ST086520 > (3730) C14H16ClNO3 > (3730) 281.738677978516 > (3730) > (3730) 47 > (3730) B > (3730) 8 > (3730) MyriaScreenII > (3730) http://myriascreen.com/ > (3730) C(=O)([C@H]1CCCC[C@H]1C(=O)Nc1ccccc1Cl)O > (3730) (1S,2R)-2-[N-(2-chlorophenyl)carbamoyl]cyclohexanecarboxylic acid > (3730) 4 > (3730) 4 > (3730) 1 > (3730) -4.14699459075928 > (3730) 3.99575996398926 > (3730) 3 > (3730) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 1.7800 1.1100 0.0000 C 0 0 0 0 0 0 1.7700 0.1000 0.0000 C 0 0 0 0 0 0 2.6300 -0.4000 0.0000 O 0 0 0 0 0 0 3.5000 0.1000 0.0000 C 0 0 0 0 0 0 3.5100 1.1100 0.0000 C 0 0 0 0 0 0 2.6300 1.5900 0.0000 C 0 0 0 0 0 0 4.3600 1.5800 0.0000 C 0 0 0 0 0 0 5.2300 1.0900 0.0000 C 0 0 0 0 0 0 5.2300 0.0900 0.0000 C 0 0 0 0 0 0 4.3500 -0.4000 0.0000 C 0 0 0 0 0 0 0.9000 -0.4000 0.0000 O 0 0 0 0 0 0 0.9000 1.5900 0.0000 C 0 0 0 0 0 0 1.2000 2.5500 0.0000 O 0 0 0 0 0 0 -0.0700 1.3800 0.0000 N 0 0 0 0 0 0 -0.3900 0.4500 0.0000 C 0 0 0 0 0 0 -1.3700 0.2300 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7200 0.0000 C 0 0 0 0 0 0 -1.0900 -1.5400 0.0000 C 0 0 0 0 0 0 -1.6800 -2.3600 0.0000 N 0 0 0 0 0 0 -2.6400 -2.0500 0.0000 C 0 0 0 0 0 0 -2.6400 -1.0400 0.0000 C 0 0 0 0 0 0 -3.5100 -0.5400 0.0000 C 0 0 0 0 0 0 -4.3700 -1.0400 0.0000 C 0 0 0 0 0 0 -4.3700 -2.0500 0.0000 C 0 0 0 0 0 0 -3.5100 -2.5500 0.0000 C 0 0 0 0 0 0 -5.2300 -0.5400 0.0000 C 0 0 0 0 0 0 -0.0800 -1.5400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 21 1 0 18 19 1 0 18 27 1 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 23 26 1 0 24 25 1 0 M END > (3731) ST086542 > (3731) C22H20N2O3 > (3731) 360.412475585938 > (3731) > (3731) 47 > (3731) C > (3731) 8 > (3731) MyriaScreenII > (3731) http://myriascreen.com/ > (3731) c1(c(oc2c(c1)cccc2)=O)C(=O)NCCc1c([nH]c2c1cc(cc2)C)C > (3731) N-[2-(2,5-dimethylindol-3-yl)ethyl](2-oxochromen-3-yl)carboxamide > (3731) 5 > (3731) 4 > (3731) 4 > (3731) -5.44415473937988 > (3731) 5.98546552658081 > (3731) 3 > (3731) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.1800 1.9900 0.0000 C 0 0 0 0 0 0 0.7800 1.6900 0.0000 C 0 0 0 0 0 0 1.0200 0.7300 0.0000 N 0 0 0 0 0 0 0.3200 0.0400 0.0000 C 0 0 0 0 0 0 0.5800 -0.9500 0.0000 C 0 0 0 0 0 0 -0.1200 -1.6600 0.0000 C 0 0 0 0 0 0 0.1500 -2.6300 0.0000 C 0 0 0 0 0 0 1.1100 -2.8700 0.0000 C 0 0 0 0 0 0 1.8000 -2.1800 0.0000 C 0 0 0 0 0 0 1.5400 -1.2200 0.0000 C 0 0 0 0 0 0 1.5000 2.3900 0.0000 O 0 0 0 0 0 0 -0.6300 2.8700 0.0000 C 0 0 0 0 0 0 -1.6200 2.7400 0.0000 C 0 0 0 0 0 0 -1.8000 1.7600 0.0000 C 0 0 0 0 0 0 -0.9300 1.2700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 15 1 0 2 3 1 0 2 11 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (3732) ST086587 > (3732) C12H11NO2 > (3732) 201.224884033203 > (3732) > (3732) 47 > (3732) D > (3732) 8 > (3732) MyriaScreenII > (3732) http://myriascreen.com/ > (3732) c1(C(NCc2ccccc2)=O)ccco1 > (3732) 2-furyl-N-benzylcarboxamide > (3732) 3 > (3732) 4 > (3732) 2 > (3732) -3.41798543930054 > (3732) 1.96343314647675 > (3732) 2 > (3732) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0100 1.0300 0.0000 C 0 0 0 0 0 0 0.9000 1.5400 0.0000 C 0 0 0 0 0 0 0.9000 2.5500 0.0000 C 0 0 0 0 0 0 1.7600 3.0400 0.0000 C 0 0 0 0 0 0 2.6200 2.5500 0.0000 C 0 0 0 0 0 0 2.6200 1.5400 0.0000 C 0 0 0 0 0 0 1.7600 1.0500 0.0000 C 0 0 0 0 0 0 -0.0100 0.0300 0.0000 N 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 -0.0100 -1.9900 0.0000 C 0 0 0 0 0 0 0.2100 -2.9700 0.0000 C 0 0 0 0 0 0 1.1700 -3.0400 0.0000 C 0 0 0 0 0 0 1.5800 -2.1600 0.0000 O 0 0 0 0 0 0 1.7000 0.0300 0.0000 O 0 0 0 0 0 0 -0.8700 1.5400 0.0000 C 0 0 0 0 0 0 -1.7300 1.0300 0.0000 C 0 0 0 0 0 0 -2.6200 1.5400 0.0000 O 0 0 0 0 0 0 -1.7300 0.0300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 16 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 9 15 2 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 13 14 1 0 16 17 1 0 17 18 1 0 17 19 2 0 M END > (3733) ST086588 > (3733) C14H13NO4 > (3733) 259.261566162109 > (3733) > (3733) 47 > (3733) E > (3733) 8 > (3733) MyriaScreenII > (3733) http://myriascreen.com/ > (3733) c1(C(NC(c2ccco2)=O)CC(O)=O)ccccc1 > (3733) 3-(2-furylcarbonylamino)-3-phenylpropanoic acid > (3733) 5 > (3733) 4 > (3733) 5 > (3733) -3.42677283287048 > (3733) 1.73094010353088 > (3733) 4 > (3733) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 0.2600 -1.3000 0.0000 C 0 0 0 0 0 0 -0.7500 -1.3000 0.0000 N 0 0 0 0 0 0 -1.2300 -0.4300 0.0000 C 0 0 0 0 0 0 -0.7500 0.4300 0.0000 C 0 0 0 0 0 0 0.2600 0.4400 0.0000 C 0 0 0 0 0 0 0.7700 1.3000 0.0000 C 0 0 0 0 0 0 1.7500 1.3000 0.0000 O 0 0 0 0 0 0 0.2600 2.1700 0.0000 O 0 0 0 0 0 0 -2.2500 -0.4300 0.0000 O 0 0 0 0 0 0 0.7500 -2.1500 0.0000 C 0 0 0 0 0 0 1.7500 -2.1700 0.0000 C 0 0 0 0 0 0 2.2500 -1.3000 0.0000 N 0 0 0 0 0 0 1.7500 -0.4300 0.0000 C 0 0 0 0 0 0 0.7700 -0.4300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 14 1 0 2 3 1 0 3 4 1 0 3 9 2 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 M END > (3734) ST086593 > (3734) C9H10N2O3 > (3734) 194.190078735352 > (3734) > (3734) 47 > (3734) F > (3734) 8 > (3734) MyriaScreenII > (3734) http://myriascreen.com/ > (3734) c1(NC(CCC(O)=O)=O)ccncc1 > (3734) 3-(N-(4-pyridyl)carbamoyl)propanoic acid > (3734) 5 > (3734) 4 > (3734) 4 > (3734) -2.49400472640991 > (3734) -0.322285532951355 > (3734) 3 > (3734) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -3.8600 0.9700 0.0000 C 0 0 0 0 0 0 -2.9900 0.4500 0.0000 C 0 0 0 0 0 0 -2.9900 -0.5600 0.0000 C 0 0 0 0 0 0 -2.1400 -1.0500 0.0000 N 0 0 0 0 0 0 -1.2600 -0.5300 0.0000 C 0 0 0 0 0 0 -0.3600 -1.0300 0.0000 N 0 0 0 0 0 0 0.5100 -0.4800 0.0000 N 0 0 0 0 0 0 1.3900 -0.9400 0.0000 C 0 0 0 0 0 0 2.2300 -0.4000 0.0000 C 0 0 0 0 0 0 3.1100 -0.8600 0.0000 C 0 0 0 0 0 0 3.9600 -0.3400 0.0000 C 0 0 0 0 0 0 3.9000 0.6400 0.0000 C 0 0 0 0 0 0 3.0600 1.1300 0.0000 C 0 0 0 0 0 0 2.2100 0.5900 0.0000 C 0 0 0 0 0 0 4.7400 1.1600 0.0000 O 0 0 0 0 0 0 3.1400 -1.8500 0.0000 O 0 0 0 0 0 0 -1.2600 0.4200 0.0000 C 0 0 0 0 0 0 -2.1400 0.9400 0.0000 C 0 0 0 0 0 0 -4.3800 0.0700 0.0000 F 0 0 0 0 0 0 -3.3700 1.8500 0.0000 F 0 0 0 0 0 0 -4.7400 1.4600 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 10 16 1 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 17 18 2 0 M END > (3735) ST086685 > (3735) C13H10F3N3O2 > (3735) 297.236633300781 > (3735) > (3735) 47 > (3735) G > (3735) 8 > (3735) MyriaScreenII > (3735) http://myriascreen.com/ > (3735) C(c1cnc(cc1)N =C\c1c(cc(cc1)O)O)(F)(F)F > (3735) 4-((1E)-2-{[5-(trifluoromethyl)(2-pyridyl)]amino}-2-azavinyl)benzene-1,3-diol > (3735) 5 > (3735) 4 > (3735) 4 > (3735) -3.48758125305176 > (3735) 2.42976093292236 > (3735) 2 > (3735) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 1.8100 -0.4400 0.0000 C 0 0 0 0 0 0 0.9400 -0.9400 0.0000 C 0 0 0 0 0 0 0.9400 -1.9400 0.0000 C 0 0 0 0 0 0 0.0800 -2.4400 0.0000 N 0 0 0 0 0 0 -0.7900 -1.9400 0.0000 N 0 0 0 0 0 0 -0.7900 -0.9400 0.0000 C 0 0 0 0 0 0 0.0800 -0.4300 0.0000 C 0 0 0 0 0 0 -1.6600 -0.4400 0.0000 C 0 0 0 0 0 0 -1.6600 0.5600 0.0000 C 0 0 0 0 0 0 -2.5300 1.0600 0.0000 C 0 0 0 0 0 0 -3.4000 0.5500 0.0000 C 0 0 0 0 0 0 -3.3900 -0.4500 0.0000 C 0 0 0 0 0 0 -2.5200 -0.9500 0.0000 C 0 0 0 0 0 0 1.8000 -2.4500 0.0000 O 0 0 0 0 0 0 2.7200 -0.8500 0.0000 C 0 0 0 0 0 0 3.4000 -0.1100 0.0000 N 0 0 0 0 0 0 2.8900 0.7600 0.0000 C 0 0 0 0 0 0 1.9100 0.5500 0.0000 C 0 0 0 0 0 0 1.2500 1.2900 0.0000 C 0 0 0 0 0 0 1.5600 2.2300 0.0000 C 0 0 0 0 0 0 2.5400 2.4500 0.0000 C 0 0 0 0 0 0 3.2000 1.7000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 18 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 14 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (3736) ST086707 > (3736) C18H15N3O > (3736) 289.336730957031 > (3736) > (3736) 47 > (3736) H > (3736) 8 > (3736) MyriaScreenII > (3736) http://myriascreen.com/ > (3736) c1(C2C(NN=C(C2)c2ccccc2)=O)c[nH]c2c1cccc2 > (3736) 4-indol-3-yl-6-phenyl-2,4,5-trihydropyridazin-3-one > (3736) 4 > (3736) 4 > (3736) 1 > (3736) -4.20037841796875 > (3736) 3.16055130958557 > (3736) 1 > (3736) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.4100 0.4700 0.0000 C 0 0 0 0 0 0 0.1800 -0.3400 0.0000 C 0 0 0 0 0 0 -0.4000 -1.1400 0.0000 N 0 0 0 0 0 0 -1.3600 -0.8400 0.0000 C 0 0 0 0 0 0 -1.3600 0.1600 0.0000 C 0 0 0 0 0 0 -2.2200 0.6600 0.0000 C 0 0 0 0 0 0 -3.0900 0.1600 0.0000 C 0 0 0 0 0 0 -3.0900 -0.8400 0.0000 C 0 0 0 0 0 0 -2.2200 -1.3400 0.0000 C 0 0 0 0 0 0 1.1800 -0.3400 0.0000 O 0 0 0 0 0 0 0.0900 1.3400 0.0000 N 0 0 0 0 0 0 1.0900 1.3300 0.0000 N 0 0 0 0 0 0 1.5900 0.4700 0.0000 C 0 0 0 0 0 0 2.5800 0.4700 0.0000 C 0 0 0 0 0 0 3.0900 -0.4000 0.0000 C 0 0 0 0 0 0 2.5900 -1.2700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 2 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 3 0 M END > (3737) ST086709 > (3737) C11H10N4O > (3737) 214.226760864258 > (3737) > (3737) 47 > (3737) A > (3737) 9 > (3737) MyriaScreenII > (3737) http://myriascreen.com/ > (3737) C1(/C(Nc2c1cccc2)=O)=N/NCCC#N > (3737) 3-{[(2-oxo-1H-benzo[d]azolin-3-ylidene)azamethyl]amino}propanenitrile > (3737) 5 > (3737) 4 > (3737) 2 > (3737) -2.76884651184082 > (3737) 0.160321846604347 > (3737) 1 > (3737) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 31 0 0 0 0 0 0 0 0999 V2000 0.6500 1.4700 0.0000 N 0 0 0 0 0 0 0.6500 2.4400 0.0000 N 0 0 0 0 0 0 -1.0300 2.4500 0.0000 C 0 0 0 0 0 0 -1.0400 1.4700 0.0000 C 0 0 0 0 0 0 -0.1900 0.9800 0.0000 C 0 0 0 0 0 0 -0.2200 0.1000 0.0000 C 0 0 0 0 0 0 -1.0600 -0.3800 0.0000 C 0 0 0 0 0 0 -1.0600 -1.3600 0.0000 C 0 0 0 0 0 0 -0.2100 -1.8500 0.0000 C 0 0 0 0 0 0 0.6300 -1.3600 0.0000 N 0 0 0 0 0 0 0.6200 -0.3800 0.0000 C 0 0 0 0 0 0 1.4700 0.1100 0.0000 O 0 0 0 0 0 0 -0.2000 -2.8200 0.0000 C 0 0 0 0 0 0 -1.0500 -3.3100 0.0000 C 0 0 0 0 0 0 -1.8900 -2.8200 0.0000 C 0 0 0 0 0 0 -1.8900 -1.8500 0.0000 C 0 0 0 0 0 0 -2.0100 2.4600 0.0000 C 0 0 0 0 0 0 -2.4300 3.2000 0.0000 C 0 0 0 0 0 0 -3.7200 2.4800 0.0000 C 0 0 0 0 0 0 -3.3000 1.7400 0.0000 C 0 0 0 0 0 0 -2.4400 1.7200 0.0000 O 0 0 0 0 0 0 1.7600 2.4700 0.0000 C 0 0 0 0 0 0 2.2600 3.3100 0.0000 C 0 0 0 0 0 0 3.2300 3.3000 0.0000 C 0 0 0 0 0 0 3.7200 2.4600 0.0000 C 0 0 0 0 0 0 3.2200 1.6100 0.0000 C 0 0 0 0 0 0 2.2400 1.6200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 1 0 2 22 1 0 3 4 1 0 3 17 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 8 16 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 2 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 20 21 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (3738) ST086719 > (3738) C22H21N3O2 > (3738) 359.427764892578 > (3738) > (3738) 47 > (3738) B > (3738) 9 > (3738) MyriaScreenII > (3738) http://myriascreen.com/ > (3738) N1=C(c2cc3c([nH]c2=O)CCCC3)CC(c2ccco2)N1c1ccccc1 > (3738) 3-(5-(2-furyl)-1-phenyl-2-pyrazolin-3-yl)-1,5,6,7,8-pentahydroquinolin-2-one > (3738) 5 > (3738) 3 > (3738) 2 > (3738) -5.55783557891846 > (3738) 6.40257263183594 > (3738) 2 > (3738) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 2.5900 0.5100 0.0000 N 0 0 0 0 0 0 2.5900 -0.5100 0.0000 N 0 0 0 0 0 0 1.7100 -1.0100 0.0000 C 0 0 0 0 0 0 0.8400 -0.5100 0.0000 O 0 0 0 0 0 0 0.8400 0.5100 0.0000 C 0 0 0 0 0 0 1.7100 1.0200 0.0000 C 0 0 0 0 0 0 1.7100 2.0200 0.0000 C 0 0 0 0 0 0 -0.1500 0.8000 0.0000 C 0 0 0 0 0 0 -0.8800 0.1200 0.0000 C 0 0 0 0 0 0 -1.8500 0.4000 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2800 0.0000 C 0 0 0 0 0 0 -2.3700 -1.2700 0.0000 C 0 0 0 0 0 0 -1.4000 -1.5600 0.0000 C 0 0 0 0 0 0 -0.6600 -0.8700 0.0000 C 0 0 0 0 0 0 0.2800 -0.0900 0.0000 C 0 0 0 0 0 0 1.7100 -2.0200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 1 0 3 4 1 0 3 16 2 0 4 5 1 0 5 6 1 0 5 8 1 0 5 15 1 0 6 7 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 M END > (3739) ST086733 > (3739) C12H14N2O2 > (3739) 218.255447387695 > (3739) > (3739) 47 > (3739) C > (3739) 9 > (3739) MyriaScreenII > (3739) http://myriascreen.com/ > (3739) N=1NC(OC(C1C)(Cc1ccccc1)C)=O > (3739) 5,6-dimethyl-6-benzyl-3H-1,3,4-oxadiazin-2-one > (3739) 4 > (3739) 4 > (3739) 1 > (3739) -3.60508108139038 > (3739) 2.47129797935486 > (3739) 2 > (3739) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -1.7400 2.7400 0.0000 C 0 0 0 0 0 0 -2.6000 2.2300 0.0000 C 0 0 0 0 0 0 -2.5900 1.2300 0.0000 C 0 0 0 0 0 0 -1.7200 0.7400 0.0000 C 0 0 0 0 0 0 -0.8700 1.2400 0.0000 C 0 0 0 0 0 0 -0.8700 2.2400 0.0000 C 0 0 0 0 0 0 -0.0100 2.7500 0.0000 C 0 0 0 0 0 0 0.8600 2.2400 0.0000 N 0 0 0 0 0 0 0.8600 1.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.7400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7600 0.0000 O 0 0 0 0 0 0 0.8700 -0.7600 0.0000 N 0 0 0 0 0 0 1.7300 -0.2600 0.0000 C 0 0 0 0 0 0 2.6000 -0.7600 0.0000 C 0 0 0 0 0 0 2.6000 -1.7700 0.0000 C 0 0 0 0 0 0 1.7300 -2.2700 0.0000 C 0 0 0 0 0 0 0.8700 -1.7700 0.0000 C 0 0 0 0 0 0 0.0100 -2.2600 0.0000 C 0 0 0 0 0 0 0.0000 -3.2600 0.0000 C 0 0 0 0 0 0 0.8700 -3.7500 0.0000 C 0 0 0 0 0 0 1.7300 -3.2600 0.0000 C 0 0 0 0 0 0 -0.8600 -1.7600 0.0000 O 0 0 0 0 0 0 -1.7300 -2.2600 0.0000 C 0 0 0 0 0 0 -0.0200 3.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 1 0 7 25 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 2 0 23 24 1 0 M END > (3740) ST086734 > (3740) C19H17N3O3 > (3740) 335.362396240234 > (3740) > (3740) 47 > (3740) D > (3740) 9 > (3740) MyriaScreenII > (3740) http://myriascreen.com/ > (3740) c1cccc2c(C(=O)N3c4c(CCC3)cccc4OC)n[nH]c(c12)=O > (3740) 4-[(8-methoxy-1,2,3,4-tetrahydroquinolyl)carbonyl]-2-hydrophthalazin-1-one > (3740) 6 > (3740) 4 > (3740) 2 > (3740) -4.21166324615479 > (3740) 2.59066152572632 > (3740) 3 > (3740) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.8900 0.4900 0.0000 C 0 0 0 0 0 0 -3.0200 0.9900 0.0000 C 0 0 0 0 0 0 -2.1500 0.4900 0.0000 C 0 0 0 0 0 0 -2.1500 -0.5100 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0100 0.0000 C 0 0 0 0 0 0 -3.8900 -0.5100 0.0000 C 0 0 0 0 0 0 -3.0300 -2.0200 0.0000 C 0 0 0 0 0 0 -3.9000 -2.5100 0.0000 O 0 0 0 0 0 0 -2.1600 -2.5200 0.0000 O 0 0 0 0 0 0 -1.2900 -1.0100 0.0000 C 0 0 0 0 0 0 -1.2900 -2.0100 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5100 0.0000 C 0 0 0 0 0 0 0.4400 -2.0100 0.0000 C 0 0 0 0 0 0 0.4400 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5100 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -0.9900 0.0000 O 0 0 0 0 0 0 1.2900 0.5000 0.0000 N 0 0 0 0 0 0 2.1600 1.0100 0.0000 C 0 0 0 0 0 0 3.0300 0.5100 0.0000 C 0 0 0 0 0 0 3.8900 1.0100 0.0000 C 0 0 0 0 0 0 3.8800 2.0100 0.0000 C 0 0 0 0 0 0 3.0100 2.5100 0.0000 C 0 0 0 0 0 0 2.1500 2.0000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (3741) ST086745 > (3741) C19H14N2O3 > (3741) 318.331848144531 > (3741) > (3741) 47 > (3741) E > (3741) 9 > (3741) MyriaScreenII > (3741) http://myriascreen.com/ > (3741) c1cc(C(O)=O)c(c2cc(C(=O)Nc3ccccn3)ccc2)cc1 > (3741) 2-[3-(N-(2-pyridyl)carbamoyl)phenyl]benzoic acid > (3741) 5 > (3741) 4 > (3741) 4 > (3741) -4.36328983306885 > (3741) 3.67992424964905 > (3741) 3 > (3741) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -0.2200 1.4600 0.0000 C 0 0 0 0 0 0 -0.9300 2.1700 0.0000 N 0 0 0 0 0 0 -0.4700 3.0700 0.0000 N 0 0 0 0 0 0 0.5200 2.9100 0.0000 C 0 0 0 0 0 0 0.6800 1.9200 0.0000 S 0 0 0 0 0 0 1.2200 3.6200 0.0000 N 0 0 0 0 0 0 2.1900 3.3800 0.0000 C 0 0 0 0 0 0 2.4500 2.4100 0.0000 O 0 0 0 0 0 0 2.8900 4.0800 0.0000 C 0 0 0 0 0 0 -1.6400 2.8800 0.0000 C 0 0 0 0 0 0 -1.3800 3.8500 0.0000 O 0 0 0 0 0 0 -2.6100 2.6200 0.0000 C 0 0 0 0 0 0 0.3800 0.6500 0.0000 C 0 0 0 0 0 0 -0.2100 -0.1600 0.0000 N 0 0 0 0 0 0 -1.1600 0.1400 0.0000 C 0 0 0 0 0 0 -1.1600 1.1400 0.0000 C 0 0 0 0 0 0 -2.0300 1.6400 0.0000 C 0 0 0 0 0 0 -2.8900 1.1400 0.0000 C 0 0 0 0 0 0 -2.8900 0.1400 0.0000 C 0 0 0 0 0 0 -2.0300 -0.3600 0.0000 C 0 0 0 0 0 0 0.1100 -1.1100 0.0000 C 0 0 0 0 0 0 -0.5500 -1.8500 0.0000 C 0 0 0 0 0 0 -0.2400 -2.7900 0.0000 C 0 0 0 0 0 0 -0.9000 -3.5400 0.0000 C 0 0 0 0 0 0 -1.8800 -3.3400 0.0000 C 0 0 0 0 0 0 -2.5400 -4.0800 0.0000 Cl 0 0 0 0 0 0 -2.2000 -2.3900 0.0000 C 0 0 0 0 0 0 -1.5300 -1.6400 0.0000 C 0 0 0 0 0 0 1.3700 0.6600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 1 16 1 0 2 3 1 0 2 10 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 2 0 10 12 1 0 13 14 1 0 13 29 2 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 1 0 22 23 1 0 22 28 2 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 M END > (3742) ST086959 > (3742) C20H17ClN4O3S > (3742) 428.898834228516 > (3742) > (3742) 47 > (3742) F > (3742) 9 > (3742) MyriaScreenII > (3742) http://myriascreen.com/ > (3742) N1(C2(C(N(Cc3ccc(Cl)cc3)c3c2cccc3)=O)SC(NC(=O)C)=N1)C(=O)C > (3742) N-{3-acetyl-6-[(4-chlorophenyl)methyl]-7-oxospiro[1,3,4-thiadiazoline-2,3'-ind oline]-5-yl}acetamide > (3742) 7 > (3742) 4 > (3742) 1 > (3742) -4.6998348236084 > (3742) 2.88730812072754 > (3742) 3 > (3742) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 0.1000 1.9400 0.0000 C 0 0 0 0 0 0 -0.6200 2.6400 0.0000 N 0 0 0 0 0 0 -0.1600 3.5500 0.0000 N 0 0 0 0 0 0 0.8300 3.3900 0.0000 C 0 0 0 0 0 0 0.9900 2.4000 0.0000 S 0 0 0 0 0 0 1.5400 4.1000 0.0000 N 0 0 0 0 0 0 2.5000 3.8500 0.0000 C 0 0 0 0 0 0 2.7700 2.8900 0.0000 O 0 0 0 0 0 0 3.2000 4.5600 0.0000 C 0 0 0 0 0 0 -1.3300 3.3500 0.0000 C 0 0 0 0 0 0 -1.0700 4.3300 0.0000 O 0 0 0 0 0 0 -2.2900 3.1000 0.0000 C 0 0 0 0 0 0 0.6900 1.1300 0.0000 C 0 0 0 0 0 0 0.1100 0.3200 0.0000 N 0 0 0 0 0 0 -0.8400 0.6200 0.0000 C 0 0 0 0 0 0 -0.8500 1.6200 0.0000 C 0 0 0 0 0 0 -1.7200 2.1100 0.0000 C 0 0 0 0 0 0 -2.5800 1.6200 0.0000 C 0 0 0 0 0 0 -2.5800 0.6100 0.0000 C 0 0 0 0 0 0 -1.7200 0.1200 0.0000 C 0 0 0 0 0 0 0.4200 -0.6300 0.0000 C 0 0 0 0 0 0 -0.2400 -1.3700 0.0000 C 0 0 0 0 0 0 0.0700 -2.3200 0.0000 C 0 0 0 0 0 0 -0.5800 -3.0600 0.0000 C 0 0 0 0 0 0 -1.5600 -2.8600 0.0000 C 0 0 0 0 0 0 -2.2300 -3.6100 0.0000 N 0 0 0 0 0 0 -3.2000 -3.4100 0.0000 O 0 0 0 0 0 0 -1.9200 -4.5600 0.0000 O 0 0 0 0 0 0 -1.8800 -1.9100 0.0000 C 0 0 0 0 0 0 -1.2200 -1.1700 0.0000 C 0 0 0 0 0 0 1.6900 1.1300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 1 16 1 0 2 3 1 0 2 10 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 2 0 10 12 1 0 13 14 1 0 13 31 2 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 1 0 22 23 1 0 22 30 2 0 23 24 2 0 24 25 1 0 25 26 1 0 25 29 2 0 26 27 1 0 26 28 2 0 29 30 1 0 M CHG 2 26 1 27 -1 M END > (3743) ST086961 > (3743) C20H17N5O5S > (3743) 439.451690673828 > (3743) > (3743) 47 > (3743) G > (3743) 9 > (3743) MyriaScreenII > (3743) http://myriascreen.com/ > (3743) N1(C2(C(N(Cc3ccc([N+]([O-])=O)cc3)c3c2cccc3)=O)SC(NC(=O)C)=N1)C(=O)C > (3743) N-{3-acetyl-6-[(4-nitrophenyl)methyl]-7-oxospiro[1,3,4-thiadiazoline-2,3'-indo line]-5-yl}acetamide > (3743) 10 > (3743) 4 > (3743) 1 > (3743) -4.48027420043945 > (3743) 2.12263345718384 > (3743) 5 > (3743) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 2.2500 0.0000 O 0 0 0 0 0 0 -1.3000 0.7500 0.0000 O 0 0 0 0 0 0 1.3000 1.2500 0.0000 O 0 0 0 0 0 0 1.3000 2.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 10 1 0 11 12 1 0 M END > (3744) ST086987 > (3744) C9H10O3 > (3744) 166.176605224609 > (3744) > (3744) 47 > (3744) H > (3744) 9 > (3744) MyriaScreenII > (3744) http://myriascreen.com/ > (3744) c1ccc(cc1)C(C(O)=O)OC > (3744) 2-methoxy-2-phenylacetic acid > (3744) 3 > (3744) 4 > (3744) 3 > (3744) -2.87417268753052 > (3744) 1.09714984893799 > (3744) 3 > (3744) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -0.9300 -0.2900 0.0000 C 0 0 0 0 0 0 -1.4300 -1.1400 0.0000 C 0 0 0 0 0 0 -0.7800 -1.8700 0.0000 C 0 0 0 0 0 0 0.1600 -1.4900 0.0000 C 0 0 0 0 0 0 0.0600 -0.5000 0.0000 C 0 0 0 0 0 0 0.8600 0.0700 0.0000 C 0 0 0 0 0 0 1.7700 -0.3300 0.0000 C 0 0 0 0 0 0 1.8700 -1.3000 0.0000 C 0 0 0 0 0 0 1.0700 -1.9200 0.0000 C 0 0 0 0 0 0 -1.0200 -2.8800 0.0000 O 0 0 0 0 0 0 -2.4400 -1.1400 0.0000 C 0 0 0 0 0 0 -2.9500 -0.3000 0.0000 C 0 0 0 0 0 0 -2.4300 0.5700 0.0000 C 0 0 0 0 0 0 -1.4400 0.5700 0.0000 C 0 0 0 0 0 0 -0.9200 1.4600 0.0000 N 0 0 0 0 0 0 0.0800 1.4600 0.0000 C 0 0 0 0 0 0 0.5600 0.6100 0.0000 O 0 0 0 0 0 0 0.5700 2.3300 0.0000 C 0 0 0 0 0 0 1.5600 2.3300 0.0000 C 0 0 0 0 0 0 2.1000 1.4900 0.0000 C 0 0 0 0 0 0 2.9500 2.0100 0.0000 C 0 0 0 0 0 0 2.4400 2.8800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 19 22 1 0 20 21 1 0 21 22 1 0 M END > (3745) ST087001 > (3745) C19H17NO2 > (3745) 291.349517822266 > (3745) > (3745) 47 > (3745) A > (3745) 10 > (3745) MyriaScreenII > (3745) http://myriascreen.com/ > (3745) c12c(C(=O)c3c1cccc3)cccc2NC(=O)CC1CCC1 > (3745) 2-cyclobutyl-N-(9-oxofluoren-4-yl)acetamide > (3745) 3 > (3745) 4 > (3745) 2 > (3745) -4.58014345169067 > (3745) 4.30060720443726 > (3745) 2 > (3745) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 0.5800 1.7400 0.0000 C 0 0 0 0 0 0 -0.4000 1.5500 0.0000 C 0 0 0 0 0 0 -1.0600 2.3000 0.0000 C 0 0 0 0 0 0 -2.0300 2.1100 0.0000 C 0 0 0 0 0 0 -2.6900 2.8700 0.0000 C 0 0 0 0 0 0 -3.6600 2.6800 0.0000 C 0 0 0 0 0 0 -4.0000 1.7500 0.0000 C 0 0 0 0 0 0 -3.3500 0.9800 0.0000 C 0 0 0 0 0 0 -2.3600 1.1700 0.0000 C 0 0 0 0 0 0 -4.9800 1.5900 0.0000 O 0 0 0 0 0 0 -0.7100 0.6100 0.0000 C 0 0 0 0 0 0 -0.0400 -0.1400 0.0000 C 0 0 0 0 0 0 -0.3700 -1.1100 0.0000 C 0 0 0 0 0 0 -1.3500 -1.3100 0.0000 C 0 0 0 0 0 0 -2.0100 -0.5500 0.0000 C 0 0 0 0 0 0 -1.7000 0.4100 0.0000 C 0 0 0 0 0 0 1.2400 0.9900 0.0000 O 0 0 0 0 0 0 0.9500 2.6700 0.0000 N 0 0 0 0 0 0 1.9300 2.8100 0.0000 C 0 0 0 0 0 0 2.3100 3.7400 0.0000 C 0 0 0 0 0 0 1.6800 4.5300 0.0000 O 0 0 0 0 0 0 2.0300 5.4500 0.0000 C 0 0 0 0 0 0 3.0000 5.5800 0.0000 C 0 0 0 0 0 0 3.5900 4.7700 0.0000 C 0 0 0 0 0 0 3.4100 6.5000 0.0000 C 0 0 0 0 0 0 2.8300 7.2700 0.0000 C 0 0 0 0 0 0 1.8200 7.2000 0.0000 C 0 0 0 0 0 0 1.4200 6.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 18 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 28 2 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 M END > (3746) ST087004 > (3746) C24H25NO3 > (3746) 375.467437744141 > (3746) > (3746) 47 > (3746) B > (3746) 10 > (3746) MyriaScreenII > (3746) http://myriascreen.com/ > (3746) C(C(Cc1ccc(cc1)O)c1ccccc1)(=O)NCCOc1c(C)cccc1 > (3746) 3-(4-hydroxyphenyl)-N-[2-(2-methylphenoxy)ethyl]-2-phenylpropanamide > (3746) 4 > (3746) 3 > (3746) 7 > (3746) -5.72408771514893 > (3746) 6.92944812774658 > (3746) 3 > (3746) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 -0.0100 3.0000 0.0000 O 0 0 0 0 0 0 0.8600 1.5100 0.0000 O 0 0 0 0 0 0 -0.8600 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.0100 0.0000 N 0 0 0 0 0 0 0.0000 -1.0100 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 1.7200 0.0000 0.0000 F 0 0 0 0 0 0 2.5900 -1.4900 0.0000 C 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.0100 0.0000 C 0 0 0 0 0 0 -2.6000 0.4900 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 2 0 2 3 2 0 2 4 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (3747) ST087007 > (3747) C14H12FNO2 > (3747) 245.253219604492 > (3747) > (3747) 47 > (3747) C > (3747) 10 > (3747) MyriaScreenII > (3747) http://myriascreen.com/ > (3747) c1(C(=O)O)c(NCc2c(F)cccc2)cccc1 > (3747) 2-{[(2-fluorophenyl)methyl]amino}benzoic acid > (3747) 3 > (3747) 4 > (3747) 4 > (3747) -4.08786058425903 > (3747) 4.10865879058838 > (3747) 2 > (3747) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 4.0800 2.2700 0.0000 C 0 0 0 0 0 0 3.1400 2.6200 0.0000 C 0 0 0 0 0 0 2.3800 1.9700 0.0000 C 0 0 0 0 0 0 2.5500 0.9900 0.0000 C 0 0 0 0 0 0 3.4900 0.6400 0.0000 C 0 0 0 0 0 0 4.2600 1.2900 0.0000 C 0 0 0 0 0 0 3.6700 -0.3400 0.0000 C 0 0 0 0 0 0 2.9100 -0.9800 0.0000 N 0 0 0 0 0 0 2.1400 -1.6300 0.0000 C 0 0 0 0 0 0 2.3200 -2.6200 0.0000 O 0 0 0 0 0 0 1.2000 -1.2900 0.0000 C 0 0 0 0 0 0 0.9200 -0.3400 0.0000 C 0 0 0 0 0 0 -0.0800 -0.3000 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2400 0.0000 C 0 0 0 0 0 0 0.3700 -1.8600 0.0000 O 0 0 0 0 0 0 -1.3800 -1.5300 0.0000 C 0 0 0 0 0 0 -2.1000 -0.8300 0.0000 N 0 0 0 0 0 0 -1.8600 0.1400 0.0000 C 0 0 0 0 0 0 -2.5800 0.8300 0.0000 C 0 0 0 0 0 0 -2.3400 1.8000 0.0000 C 0 0 0 0 0 0 -3.0600 2.4900 0.0000 C 0 0 0 0 0 0 -4.0200 2.2100 0.0000 C 0 0 0 0 0 0 -4.2600 1.2300 0.0000 C 0 0 0 0 0 0 -3.5400 0.5500 0.0000 C 0 0 0 0 0 0 -1.6200 -2.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 25 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (3748) ST087044 > (3748) C20H18N2O3 > (3748) 334.374603271484 > (3748) > (3748) 47 > (3748) D > (3748) 10 > (3748) MyriaScreenII > (3748) http://myriascreen.com/ > (3748) c1cc(CNC(=O)c2oc(cc2)C(NCc2ccccc2)=O)ccc1 > (3748) N-benzyl{5-[N-benzylcarbamoyl](2-furyl)}carboxamide > (3748) 5 > (3748) 4 > (3748) 4 > (3748) -4.13879442214966 > (3748) 2.37954449653625 > (3748) 3 > (3748) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.2900 -1.2900 0.0000 C 0 0 0 0 0 0 -0.2900 -1.2900 0.0000 N 0 0 0 0 0 0 0.0200 -0.3400 0.0000 C 0 0 0 0 0 0 -0.7900 0.2400 0.0000 N 0 0 0 0 0 0 -1.6000 -0.3400 0.0000 N 0 0 0 0 0 0 -2.5500 -0.0400 0.0000 C 0 0 0 0 0 0 -2.7500 0.9400 0.0000 C 0 0 0 0 0 0 -3.7000 1.2500 0.0000 C 0 0 0 0 0 0 -4.4500 0.5800 0.0000 C 0 0 0 0 0 0 -4.2400 -0.4000 0.0000 C 0 0 0 0 0 0 -3.2900 -0.7100 0.0000 C 0 0 0 0 0 0 0.9700 -0.0400 0.0000 C 0 0 0 0 0 0 1.7100 -0.7100 0.0000 O 0 0 0 0 0 0 1.1800 0.9400 0.0000 N 0 0 0 0 0 0 2.1300 1.2400 0.0000 C 0 0 0 0 0 0 2.3400 2.2200 0.0000 C 0 0 0 0 0 0 3.3000 2.5300 0.0000 C 0 0 0 0 0 0 3.5000 3.5100 0.0000 C 0 0 0 0 0 0 4.4500 3.8200 0.0000 O 0 0 0 0 0 0 -1.8800 -2.1000 0.0000 C 0 0 0 0 0 0 -1.4700 -3.0100 0.0000 C 0 0 0 0 0 0 -2.0600 -3.8300 0.0000 C 0 0 0 0 0 0 -3.0500 -3.7200 0.0000 C 0 0 0 0 0 0 -3.4600 -2.8100 0.0000 C 0 0 0 0 0 0 -2.8700 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 3 4 2 0 3 12 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (3749) ST087052 > (3749) C19H20N4O2 > (3749) 336.3935546875 > (3749) > (3749) 47 > (3749) E > (3749) 10 > (3749) MyriaScreenII > (3749) http://myriascreen.com/ > (3749) c1(c2ccccc2)n(c2ccccc2)nc(n1)C(=O)NCCCCO > (3749) (1,5-diphenyl(1,2,4-triazol-3-yl))-N-(4-hydroxybutyl)carboxamide > (3749) 6 > (3749) 4 > (3749) 6 > (3749) -4.29242420196533 > (3749) 2.73156332969666 > (3749) 2 > (3749) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.0400 2.5900 0.0000 C 0 0 0 0 0 0 -0.5300 1.7300 0.0000 N 0 0 0 0 0 0 -1.0100 0.8500 0.0000 C 0 0 0 0 0 0 -0.5000 0.0000 0.0000 C 0 0 0 0 0 0 -0.9900 -0.8800 0.0000 C 0 0 0 0 0 0 -0.4800 -1.7400 0.0000 O 0 0 0 0 0 0 0.5200 -1.7200 0.0000 C 0 0 0 0 0 0 1.0300 -2.5800 0.0000 C 0 0 0 0 0 0 2.0400 -2.5700 0.0000 N 0 0 0 0 0 0 2.5500 -3.4300 0.0000 C 0 0 0 0 0 0 3.5500 -3.4200 0.0000 C 0 0 0 0 0 0 4.0400 -2.5500 0.0000 O 0 0 0 0 0 0 3.5300 -1.6800 0.0000 C 0 0 0 0 0 0 2.5200 -1.6900 0.0000 C 0 0 0 0 0 0 0.5500 -3.4500 0.0000 O 0 0 0 0 0 0 -1.9900 -0.8900 0.0000 C 0 0 0 0 0 0 -2.5000 -0.0300 0.0000 C 0 0 0 0 0 0 -2.0100 0.8400 0.0000 C 0 0 0 0 0 0 -0.5500 3.4500 0.0000 O 0 0 0 0 0 0 -2.0600 2.5900 0.0000 C 0 0 0 0 0 0 -2.5500 3.4500 0.0000 C 0 0 0 0 0 0 -3.5700 3.4500 0.0000 C 0 0 0 0 0 0 -4.0400 2.5900 0.0000 C 0 0 0 0 0 0 -3.5400 1.7300 0.0000 C 0 0 0 0 0 0 -2.5500 1.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 19 2 0 1 20 1 0 2 3 1 0 3 4 2 0 3 18 1 0 4 5 1 0 5 6 1 0 5 16 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 15 2 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 16 17 1 0 17 18 2 0 20 21 1 0 20 25 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (3750) ST087061 > (3750) C19H26N2O4 > (3750) 346.426513671875 > (3750) > (3750) 47 > (3750) F > (3750) 10 > (3750) MyriaScreenII > (3750) http://myriascreen.com/ > (3750) C(Nc1cc(OCC(N2CCOCC2)=O)ccc1)(=O)C1CCCCC1 > (3750) cyclohexyl-N-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]carboxamide > (3750) 6 > (3750) 4 > (3750) 4 > (3750) -4.64275455474854 > (3750) 3.71163868904114 > (3750) 4 > (3750) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 0.6100 0.4700 0.0000 C 0 0 0 0 0 0 0.3000 -0.4800 0.0000 C 0 0 0 0 0 0 0.8900 -1.3100 0.0000 C 0 0 0 0 0 0 0.3000 -2.1400 0.0000 N 0 0 0 0 0 0 -0.6600 -1.8200 0.0000 C 0 0 0 0 0 0 -0.6600 -0.8000 0.0000 C 0 0 0 0 0 0 -1.5500 -0.3000 0.0000 C 0 0 0 0 0 0 -2.4300 -0.8000 0.0000 C 0 0 0 0 0 0 -2.4300 -1.8200 0.0000 C 0 0 0 0 0 0 -1.5500 -2.3300 0.0000 C 0 0 0 0 0 0 0.0100 1.2600 0.0000 C 0 0 0 0 0 0 0.5900 2.0900 0.0000 N 0 0 0 0 0 0 1.5200 1.8200 0.0000 C 0 0 0 0 0 0 1.5900 0.8100 0.0000 C 0 0 0 0 0 0 2.4300 0.2900 0.0000 N 0 0 0 0 0 0 2.1500 2.3300 0.0000 O 0 0 0 0 0 0 -1.0000 1.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 14 2 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 17 2 0 12 13 1 0 13 14 1 0 13 16 2 0 14 15 1 0 M END > (3751) ST087186 > (3751) C12H9N3O2 > (3751) 227.222473144531 > (3751) > (3751) 47 > (3751) G > (3751) 10 > (3751) MyriaScreenII > (3751) http://myriascreen.com/ > (3751) C=1(c2c[nH]c3c2cccc3)C(NC(C1N)=O)=O > (3751) 4-amino-3-indol-3-ylazoline-2,5-dione > (3751) 5 > (3751) 4 > (3751) 1 > (3751) -2.97548747062683 > (3751) 0.731513440608978 > (3751) 2 > (3751) 4 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 1.4000 2.9900 0.0000 C 0 0 0 0 0 0 1.4000 1.9900 0.0000 C 0 0 0 0 0 0 2.2700 1.4900 0.0000 C 0 0 0 0 0 0 3.1300 1.9900 0.0000 C 0 0 0 0 0 0 3.1300 3.0000 0.0000 C 0 0 0 0 0 0 2.2600 3.4900 0.0000 C 0 0 0 0 0 0 4.0900 3.3100 0.0000 C 0 0 0 0 0 0 4.6700 2.5000 0.0000 N 0 0 0 0 0 0 4.0900 1.6800 0.0000 N 0 0 0 0 0 0 2.2700 0.4900 0.0000 N 0 0 0 0 0 0 1.4000 -0.0200 0.0000 S 0 0 0 0 0 0 0.5300 -0.5100 0.0000 C 0 0 0 0 0 0 -0.3300 0.0000 0.0000 C 0 0 0 0 0 0 -1.2000 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2100 -1.5000 0.0000 C 0 0 0 0 0 0 -0.3400 -2.0000 0.0000 C 0 0 0 0 0 0 0.5300 -1.5100 0.0000 C 0 0 0 0 0 0 1.3900 -2.0000 0.0000 C 0 0 0 0 0 0 1.3900 -2.9900 0.0000 C 0 0 0 0 0 0 0.5200 -3.4900 0.0000 C 0 0 0 0 0 0 -0.3400 -2.9900 0.0000 C 0 0 0 0 0 0 -2.0800 -1.9900 0.0000 O 0 0 0 0 0 0 -2.9400 -1.4900 0.0000 C 0 0 0 0 0 0 -3.8100 -1.9900 0.0000 C 0 0 0 0 0 0 -4.6700 -1.4900 0.0000 C 0 0 0 0 0 0 0.9100 0.8500 0.0000 O 0 0 0 0 0 0 1.9000 -0.8800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 11 26 2 0 11 27 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 22 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (3752) ST087207 > (3752) C20H19N3O3S > (3752) 381.455291748047 > (3752) > (3752) 47 > (3752) H > (3752) 10 > (3752) MyriaScreenII > (3752) http://myriascreen.com/ > (3752) c1cc(c2[nH]ncc2c1)NS(=O)(=O)c1ccc(c2c1cccc2)OCCC > (3752) 1H-indazol-7-yl[(4-propoxynaphthyl)sulfonyl]amine > (3752) 6 > (3752) 4 > (3752) 4 > (3752) -5.23355531692505 > (3752) 5.33521461486816 > (3752) 3 > (3752) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -0.1600 0.0300 0.0000 C 0 0 0 0 0 0 0.1500 -0.9300 0.0000 N 0 0 0 0 0 0 -0.6800 -1.5200 0.0000 C 0 0 0 0 0 0 -1.4800 -0.9100 0.0000 O 0 0 0 0 0 0 -1.1700 0.0300 0.0000 C 0 0 0 0 0 0 -2.1400 -0.1800 0.0000 C 0 0 0 0 0 0 -1.5600 0.9900 0.0000 C 0 0 0 0 0 0 -0.6800 -2.4500 0.0000 O 0 0 0 0 0 0 1.1300 -1.1600 0.0000 N 0 0 0 0 0 0 1.8000 -0.4300 0.0000 C 0 0 0 0 0 0 1.5000 0.5300 0.0000 C 0 0 0 0 0 0 0.5300 0.7500 0.0000 C 0 0 0 0 0 0 0.2200 1.7100 0.0000 C 0 0 0 0 0 0 0.9000 2.4500 0.0000 C 0 0 0 0 0 0 1.8800 2.2100 0.0000 C 0 0 0 0 0 0 2.1800 1.2500 0.0000 C 0 0 0 0 0 0 -0.6500 0.8900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 1 17 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 8 2 0 4 5 1 0 5 6 1 0 5 7 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (3753) ST087493 > (3753) C13H16N2O2 > (3753) 232.282318115234 > (3753) > (3753) 47 > (3753) A > (3753) 11 > (3753) MyriaScreenII > (3753) http://myriascreen.com/ > (3753) N12C(C(OC1=O)(C)C)(c1c(CN2)cccc1)C > (3753) 10,10,10a-trimethyl-5,6,7,10a-tetrahydro-1,3-oxazolidino[4,3-a]phthalazin-8-on e > (3753) 4 > (3753) 4 > (3753) 0 > (3753) -3.98376226425171 > (3753) 3.5124180316925 > (3753) 2 > (3753) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -0.6400 0.5400 0.0000 C 0 0 0 0 0 0 0.1500 1.1200 0.0000 C 0 0 0 0 0 0 0.9600 0.5100 0.0000 C 0 0 0 0 0 0 1.8900 0.8700 0.0000 C 0 0 0 0 0 0 2.6600 0.2200 0.0000 C 0 0 0 0 0 0 3.6000 0.5800 0.0000 C 0 0 0 0 0 0 3.7600 1.5500 0.0000 C 0 0 0 0 0 0 2.9900 2.2200 0.0000 C 0 0 0 0 0 0 2.0600 1.8700 0.0000 C 0 0 0 0 0 0 4.7200 1.8700 0.0000 O 0 0 0 0 0 0 4.9500 2.8400 0.0000 C 0 0 0 0 0 0 0.6500 -0.4200 0.0000 N 0 0 0 0 0 0 -0.3500 -0.4000 0.0000 O 0 0 0 0 0 0 -1.6000 0.8300 0.0000 C 0 0 0 0 0 0 -2.3500 0.1600 0.0000 N 0 0 0 0 0 0 -2.3500 -0.8400 0.0000 C 0 0 0 0 0 0 -3.2100 -1.3400 0.0000 C 0 0 0 0 0 0 -3.2100 -2.3400 0.0000 C 0 0 0 0 0 0 -4.0800 -2.8400 0.0000 C 0 0 0 0 0 0 -4.9500 -2.3400 0.0000 N 0 0 0 0 0 0 -4.9500 -1.3400 0.0000 C 0 0 0 0 0 0 -4.0800 -0.8400 0.0000 C 0 0 0 0 0 0 -1.4800 -1.3400 0.0000 C 0 0 0 0 0 0 -1.4800 -2.3400 0.0000 C 0 0 0 0 0 0 -0.6100 -2.8400 0.0000 C 0 0 0 0 0 0 0.2500 -2.3400 0.0000 C 0 0 0 0 0 0 0.2500 -1.3400 0.0000 C 0 0 0 0 0 0 -0.6100 -0.8400 0.0000 C 0 0 0 0 0 0 -1.8300 1.8000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 13 1 0 1 14 1 0 2 3 1 0 3 4 1 0 3 12 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 12 13 1 0 14 15 1 0 14 29 2 0 15 16 1 0 16 17 1 0 16 23 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 1 0 23 28 2 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 M END > (3754) ST087530 > (3754) C23H19N3O3 > (3754) 385.422271728516 > (3754) > (3754) 47 > (3754) B > (3754) 11 > (3754) MyriaScreenII > (3754) http://myriascreen.com/ > (3754) c1(cc(c2ccc(OC)cc2)no1)C(NC(c1ccncc1)c1ccccc1)=O > (3754) [3-(4-methoxyphenyl)isoxazol-5-yl]-N-(phenyl-4-pyridylmethyl)carboxamide > (3754) 6 > (3754) 4 > (3754) 2 > (3754) -4.71295166015625 > (3754) 3.27482509613037 > (3754) 3 > (3754) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.8500 1.5000 0.0000 C 0 0 0 0 0 0 -0.0200 0.9900 0.0000 C 0 0 0 0 0 0 -0.8800 1.5000 0.0000 C 0 0 0 0 0 0 -0.8800 2.4900 0.0000 C 0 0 0 0 0 0 -0.0200 3.0000 0.0000 N 0 0 0 0 0 0 0.8500 2.4900 0.0000 C 0 0 0 0 0 0 -1.7400 3.0000 0.0000 C 0 0 0 0 0 0 -2.6000 2.4900 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 C 0 0 0 0 0 0 -1.7400 0.9900 0.0000 C 0 0 0 0 0 0 -0.0200 0.0000 0.0000 N 0 0 0 0 0 0 0.8500 -0.5100 0.0000 C 0 0 0 0 0 0 0.8500 -1.5000 0.0000 C 0 0 0 0 0 0 1.7100 -2.0100 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 O 0 0 0 0 0 0 1.7100 -3.0000 0.0000 O 0 0 0 0 0 0 1.7100 0.9900 0.0000 C 0 0 0 0 0 0 2.6000 1.4700 0.0000 O 0 0 0 0 0 0 1.6800 0.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 17 18 2 0 17 19 1 0 M END > (3755) ST087900 > (3755) C13H12N2O4 > (3755) 260.249359130859 > (3755) > (3755) 47 > (3755) C > (3755) 11 > (3755) MyriaScreenII > (3755) http://myriascreen.com/ > (3755) c1(c(c2ccccc2nc1)NCCC(=O)O)C(=O)O > (3755) 4-[(2-carboxyethyl)amino]quinoline-3-carboxylic acid > (3755) 6 > (3755) 4 > (3755) 6 > (3755) -3.33855438232422 > (3755) 1.71497905254364 > (3755) 4 > (3755) 3 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -2.5500 0.0000 0.0000 N 0 0 0 0 0 0 -3.4000 0.4900 0.0000 C 0 0 0 0 0 0 -3.4000 1.4700 0.0000 N 0 0 0 0 0 0 -1.7000 1.4700 0.0000 N 0 0 0 0 0 0 -1.7000 0.4900 0.0000 C 0 0 0 0 0 0 -0.8600 0.0000 0.0000 C 0 0 0 0 0 0 -0.0100 0.4900 0.0000 C 0 0 0 0 0 0 0.8500 0.0000 0.0000 C 0 0 0 0 0 0 1.7000 0.4900 0.0000 S 0 0 0 0 0 0 2.5400 0.9800 0.0000 N 0 0 0 0 0 0 3.3900 0.4900 0.0000 C 0 0 0 0 0 0 4.2400 0.9800 0.0000 C 0 0 0 0 0 0 4.2400 1.9600 0.0000 C 0 0 0 0 0 0 5.0900 2.4500 0.0000 N 0 0 0 0 0 0 5.9400 1.9600 0.0000 C 0 0 0 0 0 0 5.9400 0.9800 0.0000 C 0 0 0 0 0 0 5.0900 0.4900 0.0000 C 0 0 0 0 0 0 2.1800 -0.3600 0.0000 O 0 0 0 0 0 0 1.2000 1.3300 0.0000 O 0 0 0 0 0 0 0.8500 -0.9800 0.0000 C 0 0 0 0 0 0 -0.0100 -1.4700 0.0000 C 0 0 0 0 0 0 -0.8600 -0.9800 0.0000 C 0 0 0 0 0 0 1.7000 -1.4700 0.0000 O 0 0 0 0 0 0 1.7000 -2.4500 0.0000 C 0 0 0 0 0 0 -4.2400 0.0000 0.0000 C 0 0 0 0 0 0 -4.2400 -0.9800 0.0000 C 0 0 0 0 0 0 -3.4000 -1.4700 0.0000 C 0 0 0 0 0 0 -2.5500 -0.9800 0.0000 N 0 0 0 0 0 0 -3.4000 -2.4500 0.0000 C 0 0 0 0 0 0 -5.0900 -1.4700 0.0000 C 0 0 0 0 0 0 -5.9400 -0.9800 0.0000 C 0 0 0 0 0 0 -5.9400 0.0000 0.0000 C 0 0 0 0 0 0 -5.0900 0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 28 1 0 2 3 2 0 2 25 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 22 2 0 7 8 2 0 8 9 1 0 8 20 1 0 9 10 1 0 9 18 2 0 9 19 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 20 21 2 0 20 23 1 0 21 22 1 0 23 24 1 0 25 26 2 0 25 33 1 0 26 27 1 0 26 30 1 0 27 28 2 0 27 29 1 0 30 31 2 0 31 32 1 0 32 33 2 0 M END > (3756) ST087916 > (3756) C23H20N6O3S > (3756) 460.516448974609 > (3756) > (3756) 47 > (3756) D > (3756) 11 > (3756) MyriaScreenII > (3756) http://myriascreen.com/ > (3756) n12c(nnc1c1cc(S(NCc3cnccc3)(=O)=O)c(cc1)OC)c1ccccc1c(n2)C > (3756) {[2-methoxy-5-(5-methyl(7-hydro-1,2,4-triazolo[3,4-a]phthalazin-8-yl))phenyl]s ulfonyl}(3-pyridylmethyl)amine > (3756) 9 > (3756) 4 > (3756) 5 > (3756) -5.2431755065918 > (3756) 3.70047879219055 > (3756) 3 > (3756) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 -2.9800 -0.0100 0.0000 N 0 0 0 0 0 0 -3.8200 0.4900 0.0000 C 0 0 0 0 0 0 -3.8200 1.4600 0.0000 N 0 0 0 0 0 0 -2.1200 1.4600 0.0000 N 0 0 0 0 0 0 -2.1200 0.4900 0.0000 C 0 0 0 0 0 0 -1.2800 -0.0100 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 -0.0100 0.0000 C 0 0 0 0 0 0 1.2800 0.4900 0.0000 S 0 0 0 0 0 0 2.1200 0.9800 0.0000 N 0 0 0 0 0 0 2.9800 0.4900 0.0000 C 0 0 0 0 0 0 3.8200 0.9800 0.0000 C 0 0 0 0 0 0 3.8200 1.9600 0.0000 N 0 0 0 0 0 0 2.9800 2.4500 0.0000 C 0 0 0 0 0 0 2.1200 1.9600 0.0000 C 0 0 0 0 0 0 4.6800 2.4500 0.0000 C 0 0 0 0 0 0 5.5200 1.9600 0.0000 C 0 0 0 0 0 0 6.3800 2.4500 0.0000 O 0 0 0 0 0 0 1.7600 -0.3600 0.0000 O 0 0 0 0 0 0 0.7800 1.3400 0.0000 O 0 0 0 0 0 0 0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4800 0.0000 C 0 0 0 0 0 0 -1.2800 -0.9800 0.0000 C 0 0 0 0 0 0 1.2800 -1.4800 0.0000 O 0 0 0 0 0 0 1.2800 -2.4500 0.0000 C 0 0 0 0 0 0 -4.6800 -0.0100 0.0000 C 0 0 0 0 0 0 -4.6800 -0.9800 0.0000 C 0 0 0 0 0 0 -3.8200 -1.4800 0.0000 C 0 0 0 0 0 0 -2.9800 -0.9800 0.0000 N 0 0 0 0 0 0 -3.8200 -2.4500 0.0000 C 0 0 0 0 0 0 -5.5200 -1.4800 0.0000 C 0 0 0 0 0 0 -6.3800 -0.9800 0.0000 C 0 0 0 0 0 0 -6.3800 -0.0100 0.0000 C 0 0 0 0 0 0 -5.5200 0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 29 1 0 2 3 2 0 2 26 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 23 2 0 7 8 2 0 8 9 1 0 8 21 1 0 9 10 1 0 9 19 2 0 9 20 2 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 1 0 21 22 2 0 21 24 1 0 22 23 1 0 24 25 1 0 26 27 2 0 26 34 1 0 27 28 1 0 27 31 1 0 28 29 2 0 28 30 1 0 31 32 2 0 32 33 1 0 33 34 2 0 M END > (3757) ST087921 > (3757) C23H26N6O4S > (3757) 482.5634765625 > (3757) > (3757) 47 > (3757) E > (3757) 11 > (3757) MyriaScreenII > (3757) http://myriascreen.com/ > (3757) n12c(nnc1c1cc(S(N3CCN(CC3)CCO)(=O)=O)c(cc1)OC)c1ccccc1c(n2)C > (3757) 4-(2-hydroxyethyl)-1-{[2-methoxy-5-(5-methyl(7-hydro-1,2,4-triazolo[3,4-a]phth alazin-8-yl))phenyl]sulfonyl}piperazine > (3757) 10 > (3757) 4 > (3757) 5 > (3757) -4.88366794586182 > (3757) 2.12689304351807 > (3757) 4 > (3757) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 -2.7000 0.6200 0.0000 N 0 0 0 0 0 0 -1.9500 1.2800 0.0000 C 0 0 0 0 0 0 -2.3700 2.1800 0.0000 N 0 0 0 0 0 0 -3.3400 2.0700 0.0000 N 0 0 0 0 0 0 -3.5600 1.1200 0.0000 C 0 0 0 0 0 0 -4.4200 0.6200 0.0000 C 0 0 0 0 0 0 -4.4200 -0.3800 0.0000 C 0 0 0 0 0 0 -3.5600 -0.8800 0.0000 C 0 0 0 0 0 0 -2.7000 -0.3600 0.0000 N 0 0 0 0 0 0 -3.5600 -1.8600 0.0000 C 0 0 0 0 0 0 -5.2800 -0.8800 0.0000 C 0 0 0 0 0 0 -6.1400 -0.3600 0.0000 C 0 0 0 0 0 0 -6.1400 0.6200 0.0000 C 0 0 0 0 0 0 -5.2800 1.1200 0.0000 C 0 0 0 0 0 0 -0.9600 1.2800 0.0000 C 0 0 0 0 0 0 -0.4500 0.4200 0.0000 C 0 0 0 0 0 0 0.5600 0.4200 0.0000 C 0 0 0 0 0 0 1.0900 -0.4400 0.0000 S 0 0 0 0 0 0 1.9800 0.0900 0.0000 O 0 0 0 0 0 0 0.2200 -0.9900 0.0000 O 0 0 0 0 0 0 1.6000 -1.3200 0.0000 N 0 0 0 0 0 0 2.6100 -1.2900 0.0000 C 0 0 0 0 0 0 3.1500 -2.1800 0.0000 C 0 0 0 0 0 0 4.1400 -2.1800 0.0000 N 0 0 0 0 0 0 4.6500 -1.3000 0.0000 C 0 0 0 0 0 0 5.6500 -1.3200 0.0000 C 0 0 0 0 0 0 6.1400 -2.1500 0.0000 O 0 0 0 0 0 0 5.6400 -3.0200 0.0000 C 0 0 0 0 0 0 4.6300 -3.0400 0.0000 C 0 0 0 0 0 0 1.0700 1.2800 0.0000 C 0 0 0 0 0 0 0.5600 2.1300 0.0000 C 0 0 0 0 0 0 -0.4500 2.1300 0.0000 C 0 0 0 0 0 0 -0.9500 3.0300 0.0000 O 0 0 0 0 0 0 -1.9500 3.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 14 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 2 0 15 32 1 0 16 17 1 0 17 18 1 0 17 30 2 0 18 19 2 0 18 20 2 0 18 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 29 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 M END > (3758) ST087922 > (3758) C23H26N6O4S > (3758) 482.5634765625 > (3758) HCl > (3758) 47 > (3758) F > (3758) 11 > (3758) MyriaScreenII > (3758) http://myriascreen.com/ > (3758) n12c(nnc1c1ccccc1c(n2)C)c1cc(S(=O)(=O)NCCN2CCOCC2)ccc1OC > (3758) {[4-methoxy-3-(5-methyl(7-hydro-1,2,4-triazolo[3,4-a]phthalazin-8-yl))phenyl]s ulfonyl}(2-morpholin-4-ylethyl)amine > (3758) 10 > (3758) 4 > (3758) 5 > (3758) -5.14231061935425 > (3758) 3.04382824897766 > (3758) 4 > (3758) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.1500 -2.2300 0.0000 C 0 0 0 0 0 0 -2.1500 -3.2300 0.0000 C 0 0 0 0 0 0 -1.2900 -3.7300 0.0000 C 0 0 0 0 0 0 -0.4200 -3.2300 0.0000 C 0 0 0 0 0 0 -0.4200 -2.2200 0.0000 C 0 0 0 0 0 0 -1.2900 -1.7300 0.0000 C 0 0 0 0 0 0 0.4400 -1.7200 0.0000 C 0 0 0 0 0 0 1.3600 -2.1200 0.0000 O 0 0 0 0 0 0 2.0200 -1.3800 0.0000 C 0 0 0 0 0 0 1.5200 -0.5100 0.0000 C 0 0 0 0 0 0 0.5400 -0.7200 0.0000 C 0 0 0 0 0 0 1.9200 0.4100 0.0000 C 0 0 0 0 0 0 2.9200 0.5100 0.0000 O 0 0 0 0 0 0 1.3300 1.2100 0.0000 N 0 0 0 0 0 0 1.7300 2.1300 0.0000 C 0 0 0 0 0 0 2.7100 2.3300 0.0000 S 0 0 0 0 0 0 2.8100 3.3300 0.0000 C 0 0 0 0 0 0 1.9000 3.7300 0.0000 C 0 0 0 0 0 0 1.2300 2.9900 0.0000 N 0 0 0 0 0 0 3.0200 -1.4800 0.0000 C 0 0 0 0 0 0 -3.0200 -3.7300 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 9 20 1 0 10 11 1 0 10 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (3759) ST087951 > (3759) C15H11ClN2O2S > (3759) 318.783325195313 > (3759) > (3759) 47 > (3759) G > (3759) 11 > (3759) MyriaScreenII > (3759) http://myriascreen.com/ > (3759) c1cc(c2cc(C(=O)Nc3sccn3)c(C)o2)ccc1Cl > (3759) [5-(4-chlorophenyl)-2-methyl(3-furyl)]-N-(1,3-thiazol-2-yl)carboxamide > (3759) 4 > (3759) 4 > (3759) 1 > (3759) -4.4063458442688 > (3759) 3.71808385848999 > (3759) 2 > (3759) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.2100 -2.3400 0.0000 C 0 0 0 0 0 0 -2.2100 -3.3400 0.0000 C 0 0 0 0 0 0 -1.3400 -3.8400 0.0000 C 0 0 0 0 0 0 -0.4700 -3.3400 0.0000 C 0 0 0 0 0 0 -0.4800 -2.3400 0.0000 C 0 0 0 0 0 0 -1.3400 -1.8400 0.0000 C 0 0 0 0 0 0 0.3900 -1.8300 0.0000 C 0 0 0 0 0 0 1.3000 -2.2300 0.0000 O 0 0 0 0 0 0 1.9700 -1.4900 0.0000 C 0 0 0 0 0 0 1.4600 -0.6200 0.0000 C 0 0 0 0 0 0 0.4900 -0.8400 0.0000 C 0 0 0 0 0 0 1.8700 0.2900 0.0000 C 0 0 0 0 0 0 2.8600 0.4000 0.0000 O 0 0 0 0 0 0 1.2700 1.1000 0.0000 N 0 0 0 0 0 0 1.6800 2.0200 0.0000 C 0 0 0 0 0 0 2.6700 2.1200 0.0000 C 0 0 0 0 0 0 3.0700 3.0400 0.0000 C 0 0 0 0 0 0 2.4800 3.8400 0.0000 N 0 0 0 0 0 0 1.4800 3.7300 0.0000 C 0 0 0 0 0 0 1.0900 2.8200 0.0000 C 0 0 0 0 0 0 2.9600 -1.5900 0.0000 C 0 0 0 0 0 0 -3.0700 -3.8400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 9 21 1 0 10 11 1 0 10 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (3760) ST087952 > (3760) C17H13ClN2O2 > (3760) 312.755187988281 > (3760) > (3760) 47 > (3760) H > (3760) 11 > (3760) MyriaScreenII > (3760) http://myriascreen.com/ > (3760) c1cc(c2cc(C(=O)Nc3ccncc3)c(C)o2)ccc1Cl > (3760) [5-(4-chlorophenyl)-2-methyl(3-furyl)]-N-(4-pyridyl)carboxamide > (3760) 4 > (3760) 4 > (3760) 1 > (3760) -4.40947341918945 > (3760) 3.68148159980774 > (3760) 2 > (3760) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 30 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.1900 0.0000 C 0 0 0 0 0 0 0.8300 -1.6700 0.0000 N 0 0 0 0 0 0 1.6500 -1.1900 0.0000 C 0 0 0 0 0 0 1.6500 -0.2400 0.0000 N 0 0 0 0 0 0 0.8300 0.2400 0.0000 C 0 0 0 0 0 0 0.8300 1.1900 0.0000 N 0 0 0 0 0 0 1.6500 1.6700 0.0000 C 0 0 0 0 0 0 1.6500 2.6200 0.0000 C 0 0 0 0 0 0 0.0000 2.6200 0.0000 N 0 0 0 0 0 0 0.0000 1.6700 0.0000 N 0 0 0 0 0 0 2.4800 3.1000 0.0000 C 0 0 0 0 0 0 3.3000 2.6200 0.0000 C 0 0 0 0 0 0 3.3000 1.6700 0.0000 C 0 0 0 0 0 0 2.4800 1.1900 0.0000 C 0 0 0 0 0 0 4.1300 1.1900 0.0000 C 0 0 0 0 0 0 4.1300 3.1000 0.0000 C 0 0 0 0 0 0 -0.8300 -1.6700 0.0000 S 0 0 0 0 0 0 -1.6500 -1.1900 0.0000 C 0 0 0 0 0 0 -1.6500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.4800 -1.6700 0.0000 C 0 0 0 0 0 0 -3.3000 -1.1900 0.0000 C 0 0 0 0 0 0 -4.1300 -1.6700 0.0000 C 0 0 0 0 0 0 -4.1300 -2.6200 0.0000 C 0 0 0 0 0 0 -3.3000 -3.1000 0.0000 C 0 0 0 0 0 0 -2.4800 -2.6200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 15 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 2 0 13 14 1 0 13 17 1 0 14 15 2 0 14 16 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (3761) R874124 > (3761) C20H15N5S > (3761) 357.438812255859 > (3761) > (3761) 48 > (3761) A > (3761) 2 > (3761) MyriaScreenII > (3761) http://myriascreen.com/ > (3761) c12c(ncnc1n1c3c(cc(c(c3)C)C)nn1)sc(c2)c1ccccc1 > (3761) 4-(5,6-dimethylbenzotriazolyl)-6-phenylthiopheno[2,3-d]pyrimidine > (3761) 5 > (3761) 4 > (3761) 0 > (3761) -5.46534872055054 > (3761) 5.54920482635498 > (3761) 0 > (3761) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 32 0 0 0 0 0 0 0 0999 V2000 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 N 0 0 0 0 0 0 1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 1.6600 0.4800 0.0000 N 0 0 0 0 0 0 0.8300 0.9600 0.0000 C 0 0 0 0 0 0 0.8300 1.9100 0.0000 O 0 0 0 0 0 0 2.4800 0.9600 0.0000 N 0 0 0 0 0 0 3.3100 0.4800 0.0000 C 0 0 0 0 0 0 3.3100 -0.4800 0.0000 C 0 0 0 0 0 0 2.4800 -0.9600 0.0000 C 0 0 0 0 0 0 2.4800 -1.9100 0.0000 C 0 0 0 0 0 0 3.3100 -2.3900 0.0000 C 0 0 0 0 0 0 4.1400 -1.9100 0.0000 C 0 0 0 0 0 0 4.1400 -0.9600 0.0000 C 0 0 0 0 0 0 4.1400 0.9600 0.0000 N 0 0 0 0 0 0 3.3100 2.3900 0.0000 N 0 0 0 0 0 0 2.4800 1.9100 0.0000 C 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 S 0 0 0 0 0 0 -1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -2.4800 0.9600 0.0000 C 0 0 0 0 0 0 -2.4800 1.9100 0.0000 C 0 0 0 0 0 0 -3.3100 2.3900 0.0000 C 0 0 0 0 0 0 -4.1400 1.9100 0.0000 C 0 0 0 0 0 0 -4.1400 0.9600 0.0000 C 0 0 0 0 0 0 -3.3100 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 18 1 0 9 10 1 0 9 16 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 17 18 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (3762) R874353 > (3762) C20H11N5OS > (3762) 369.406433105469 > (3762) > (3762) 48 > (3762) B > (3762) 2 > (3762) MyriaScreenII > (3762) http://myriascreen.com/ > (3762) c12c(nc3n(c1=O)n1c(c4c3cccc4)nnc1)scc2c1ccccc1 > (3762) 11-phenyl-13,14-dihydrothiopheno[2,3-d]1,2,4-triazolo[4',3'-3,4]phthalazino[2, 1-a]pyrimidin-12-one > (3762) 6 > (3762) 4 > (3762) 0 > (3762) -4.96005821228027 > (3762) 4.15613889694214 > (3762) 1 > (3762) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 28 0 0 0 0 0 0 0 0999 V2000 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -1.1900 0.0000 C 0 0 0 0 0 0 1.2300 -1.6600 0.0000 N 0 0 0 0 0 0 2.0600 -1.1900 0.0000 C 0 0 0 0 0 0 2.0600 -0.2400 0.0000 N 0 0 0 0 0 0 1.2300 0.2400 0.0000 C 0 0 0 0 0 0 1.2300 1.1900 0.0000 N 0 0 0 0 0 0 2.0600 1.6600 0.0000 C 0 0 0 0 0 0 2.0600 2.6100 0.0000 C 0 0 0 0 0 0 0.4100 2.6100 0.0000 N 0 0 0 0 0 0 0.4100 1.6600 0.0000 N 0 0 0 0 0 0 2.8800 3.0900 0.0000 C 0 0 0 0 0 0 3.7000 2.6100 0.0000 C 0 0 0 0 0 0 3.7000 1.6600 0.0000 C 0 0 0 0 0 0 2.8800 1.1900 0.0000 C 0 0 0 0 0 0 -0.4100 -1.6600 0.0000 S 0 0 0 0 0 0 -1.2300 -1.1900 0.0000 C 0 0 0 0 0 0 -1.2300 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0600 -1.6600 0.0000 C 0 0 0 0 0 0 -2.8800 -1.1900 0.0000 C 0 0 0 0 0 0 -3.7000 -1.6600 0.0000 C 0 0 0 0 0 0 -3.7000 -2.6100 0.0000 C 0 0 0 0 0 0 -2.8800 -3.0900 0.0000 C 0 0 0 0 0 0 -2.0600 -2.6100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 15 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (3763) R874477 > (3763) C18H11N5S > (3763) 329.385040283203 > (3763) > (3763) 48 > (3763) C > (3763) 2 > (3763) MyriaScreenII > (3763) http://myriascreen.com/ > (3763) c12c(ncnc1n1c3c(cccc3)nn1)sc(c2)c1ccccc1 > (3763) 4-benzotriazolyl-6-phenylthiopheno[2,3-d]pyrimidine > (3763) 5 > (3763) 4 > (3763) 0 > (3763) -4.98863840103149 > (3763) 4.50044822692871 > (3763) 0 > (3763) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 1.6800 -1.6900 0.0000 C 0 0 0 0 0 0 2.5100 -2.1800 0.0000 N 0 0 0 0 0 0 3.3500 -1.6900 0.0000 C 0 0 0 0 0 0 3.3500 -0.7300 0.0000 N 0 0 0 0 0 0 2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 2.5100 0.7300 0.0000 O 0 0 0 0 0 0 4.1900 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 -2.1800 0.0000 S 0 0 0 0 0 0 0.0000 -1.6900 0.0000 C 0 0 0 0 0 0 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 -3.3500 1.2100 0.0000 C 0 0 0 0 0 0 -4.1900 0.7300 0.0000 C 0 0 0 0 0 0 -3.3500 2.1800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 18 20 1 0 M END > (3764) R874639 > (3764) C15H15N3OS > (3764) 285.369720458984 > (3764) > (3764) 48 > (3764) D > (3764) 2 > (3764) MyriaScreenII > (3764) http://myriascreen.com/ > (3764) c12c(ncn(c1=O)N)scc2c1ccc(cc1)C(C)C > (3764) 3-amino-5-[4-(methylethyl)phenyl]-3-hydrothiopheno[2,3-d]pyrimidin-4-one > (3764) 4 > (3764) 4 > (3764) 0 > (3764) -4.10404253005981 > (3764) 2.95879220962524 > (3764) 1 > (3764) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -0.4200 -2.4300 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4600 0.0000 C 0 0 0 0 0 0 1.2600 -1.4600 0.0000 C 0 0 0 0 0 0 1.2600 -2.4300 0.0000 C 0 0 0 0 0 0 0.4200 -2.9200 0.0000 S 0 0 0 0 0 0 2.1100 -2.9200 0.0000 N 0 0 0 0 0 0 2.9500 -2.4300 0.0000 C 0 0 0 0 0 0 2.9500 -1.4600 0.0000 N 0 0 0 0 0 0 2.1100 -0.9700 0.0000 C 0 0 0 0 0 0 2.1100 0.0000 0.0000 N 0 0 0 0 0 0 2.9500 0.4900 0.0000 C 0 0 0 0 0 0 2.9500 1.4600 0.0000 C 0 0 0 0 0 0 2.1100 1.9500 0.0000 C 0 0 0 0 0 0 1.2600 1.4600 0.0000 C 0 0 0 0 0 0 1.2600 0.4900 0.0000 C 0 0 0 0 0 0 2.1100 2.9200 0.0000 C 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 -2.1100 -1.4600 0.0000 C 0 0 0 0 0 0 -2.9500 -0.9700 0.0000 C 0 0 0 0 0 0 -2.9500 0.0000 0.0000 C 0 0 0 0 0 0 -2.1100 0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 0.0000 0.0000 C 0 0 0 0 0 0 -1.2600 -2.9200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 17 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (3765) R874655 > (3765) C19H21N3S > (3765) 323.461975097656 > (3765) > (3765) 48 > (3765) E > (3765) 2 > (3765) MyriaScreenII > (3765) http://myriascreen.com/ > (3765) c1(c(c2c(s1)ncnc2N1CCC(CC1)C)c1ccccc1)C > (3765) 6-methyl-4-(4-methylpiperidyl)-5-phenylthiopheno[2,3-d]pyrimidine > (3765) 3 > (3765) 3 > (3765) 0 > (3765) -5.59417772293091 > (3765) 6.48798513412476 > (3765) 0 > (3765) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -0.8200 -1.8900 0.0000 C 0 0 0 0 0 0 -0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 0.8200 -1.8900 0.0000 C 0 0 0 0 0 0 0.0000 -2.3700 0.0000 S 0 0 0 0 0 0 1.6400 -2.3700 0.0000 N 0 0 0 0 0 0 2.4600 -1.8900 0.0000 C 0 0 0 0 0 0 2.4600 -0.9500 0.0000 N 0 0 0 0 0 0 1.6400 -0.4700 0.0000 C 0 0 0 0 0 0 1.6400 0.4700 0.0000 N 0 0 0 0 0 0 2.4600 0.9500 0.0000 N 0 0 0 0 0 0 2.4600 1.8900 0.0000 C 0 0 0 0 0 0 0.8200 1.8900 0.0000 C 0 0 0 0 0 0 0.8200 0.9500 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 C 0 0 0 0 0 0 3.2800 2.3700 0.0000 C 0 0 0 0 0 0 -1.6400 -0.4700 0.0000 C 0 0 0 0 0 0 -2.4600 -0.9500 0.0000 C 0 0 0 0 0 0 -3.2800 -0.4700 0.0000 C 0 0 0 0 0 0 -3.2800 0.4700 0.0000 C 0 0 0 0 0 0 -2.4600 0.9500 0.0000 C 0 0 0 0 0 0 -1.6400 0.4700 0.0000 C 0 0 0 0 0 0 -1.6400 -2.3700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 17 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 12 16 1 0 13 14 2 0 14 15 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (3766) R874663 > (3766) C18H16N4S > (3766) 320.417999267578 > (3766) > (3766) 48 > (3766) F > (3766) 2 > (3766) MyriaScreenII > (3766) http://myriascreen.com/ > (3766) c1(c(c2c(s1)ncnc2n1nc(cc1C)C)c1ccccc1)C > (3766) 4-(3,5-dimethylpyrazolyl)-6-methyl-5-phenylthiopheno[2,3-d]pyrimidine > (3766) 4 > (3766) 4 > (3766) 0 > (3766) -5.17829513549805 > (3766) 5.2883038520813 > (3766) 0 > (3766) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -1.9500 0.0000 C 0 0 0 0 0 0 1.2600 -2.4300 0.0000 N 0 0 0 0 0 0 2.1100 -1.9500 0.0000 C 0 0 0 0 0 0 2.1100 -0.9700 0.0000 N 0 0 0 0 0 0 1.2600 -0.4900 0.0000 C 0 0 0 0 0 0 1.2600 0.4900 0.0000 N 0 0 0 0 0 0 2.1100 0.9700 0.0000 C 0 0 0 0 0 0 2.9500 0.4900 0.0000 C 0 0 0 0 0 0 3.7900 0.9700 0.0000 C 0 0 0 0 0 0 3.7900 1.9500 0.0000 C 0 0 0 0 0 0 2.9500 2.4300 0.0000 C 0 0 0 0 0 0 2.1100 1.9500 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4300 0.0000 S 0 0 0 0 0 0 -1.2600 -1.9500 0.0000 C 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 -2.1100 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1100 0.4900 0.0000 C 0 0 0 0 0 0 -2.9500 0.9700 0.0000 C 0 0 0 0 0 0 -3.7900 0.4900 0.0000 C 0 0 0 0 0 0 -3.7900 -0.4900 0.0000 C 0 0 0 0 0 0 -2.9500 -0.9700 0.0000 C 0 0 0 0 0 0 -2.1100 -2.4300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 15 16 2 0 15 23 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (3767) R874701 > (3767) C19H21N3S > (3767) 323.461975097656 > (3767) > (3767) 48 > (3767) G > (3767) 2 > (3767) MyriaScreenII > (3767) http://myriascreen.com/ > (3767) c12c(ncnc1NC1CCCCC1)sc(c2c1ccccc1)C > (3767) cyclohexyl(6-methyl-5-phenylthiopheno[3,2-e]pyrimidin-4-yl)amine > (3767) 3 > (3767) 4 > (3767) 1 > (3767) -5.20355558395386 > (3767) 5.48049926757813 > (3767) 0 > (3767) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 28 0 0 0 0 0 0 0 0999 V2000 0.8200 -1.6600 0.0000 C 0 0 0 0 0 0 0.8200 -2.6100 0.0000 C 0 0 0 0 0 0 1.6500 -3.0900 0.0000 N 0 0 0 0 0 0 2.4700 -2.6100 0.0000 C 0 0 0 0 0 0 2.4700 -1.6600 0.0000 N 0 0 0 0 0 0 1.6500 -1.1900 0.0000 C 0 0 0 0 0 0 1.6500 -0.2400 0.0000 O 0 0 0 0 0 0 0.8200 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8200 0.2400 0.0000 C 0 0 0 0 0 0 -0.8200 1.1900 0.0000 C 0 0 0 0 0 0 0.0000 1.6600 0.0000 C 0 0 0 0 0 0 0.8200 1.1900 0.0000 C 0 0 0 0 0 0 1.6500 1.6600 0.0000 N 0 0 0 0 0 0 1.6500 2.6100 0.0000 C 0 0 0 0 0 0 0.8200 3.0900 0.0000 C 0 0 0 0 0 0 0.0000 2.6100 0.0000 C 0 0 0 0 0 0 2.4700 3.0900 0.0000 C 0 0 0 0 0 0 0.0000 -3.0900 0.0000 S 0 0 0 0 0 0 -0.8200 -2.6100 0.0000 C 0 0 0 0 0 0 -0.8200 -1.6600 0.0000 C 0 0 0 0 0 0 -2.4700 -1.6600 0.0000 C 0 0 0 0 0 0 -2.4700 -2.6100 0.0000 C 0 0 0 0 0 0 -1.6500 -3.0900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 1 0 20 21 2 0 20 24 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (3768) R875104 > (3768) C19H15N3OS > (3768) 333.413726806641 > (3768) > (3768) 48 > (3768) H > (3768) 2 > (3768) MyriaScreenII > (3768) http://myriascreen.com/ > (3768) c12c(ncnc1Oc1cccc3c1nc(cc3)C)sc1c2CCC1 > (3768) 4-(2-methyl-8-quinolyloxy)-5,6,7-trihydrocyclopenta[2,1-d]pyrimidino[4,5-b]thi ophene > (3768) 4 > (3768) 4 > (3768) 2 > (3768) -5.02530670166016 > (3768) 4.55406188964844 > (3768) 1 > (3768) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 0.8000 -0.2300 0.0000 C 0 0 0 0 0 0 0.8000 -1.1600 0.0000 C 0 0 0 0 0 0 1.6000 -1.6200 0.0000 N 0 0 0 0 0 0 2.4000 -1.1600 0.0000 C 0 0 0 0 0 0 2.4000 -0.2300 0.0000 N 0 0 0 0 0 0 1.6000 0.2300 0.0000 C 0 0 0 0 0 0 1.6000 1.1600 0.0000 S 0 0 0 0 0 0 0.8000 1.6200 0.0000 C 0 0 0 0 0 0 0.0000 1.1600 0.0000 C 0 0 0 0 0 0 -0.8000 1.6200 0.0000 O 0 0 0 0 0 0 0.0000 -1.6200 0.0000 S 0 0 0 0 0 0 -0.8000 -1.1600 0.0000 C 0 0 0 0 0 0 -0.8000 -0.2300 0.0000 C 0 0 0 0 0 0 -2.4000 -0.2300 0.0000 C 0 0 0 0 0 0 -2.4000 -1.1600 0.0000 C 0 0 0 0 0 0 -1.6000 -1.6200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (3769) R875139 > (3769) C11H12N2OS2 > (3769) 252.36116027832 > (3769) > (3769) 48 > (3769) A > (3769) 3 > (3769) MyriaScreenII > (3769) http://myriascreen.com/ > (3769) c12c(ncnc1SCCO)sc1c2CCC1 > (3769) 2-(5,6,7-trihydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-4-ylthio)ethan-1-o l > (3769) 3 > (3769) 4 > (3769) 4 > (3769) -3.72788310050964 > (3769) 2.18634581565857 > (3769) 1 > (3769) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 0.4000 -0.2300 0.0000 C 0 0 0 0 0 0 0.4000 -1.1600 0.0000 C 0 0 0 0 0 0 1.2100 -1.6200 0.0000 N 0 0 0 0 0 0 2.0100 -1.1600 0.0000 C 0 0 0 0 0 0 2.0100 -0.2300 0.0000 N 0 0 0 0 0 0 1.2100 0.2300 0.0000 C 0 0 0 0 0 0 1.2100 1.1600 0.0000 N 0 0 0 0 0 0 0.4000 1.6200 0.0000 C 0 0 0 0 0 0 -0.4000 1.1600 0.0000 C 0 0 0 0 0 0 -1.2100 1.6200 0.0000 O 0 0 0 0 0 0 2.8100 -1.6200 0.0000 C 0 0 0 0 0 0 -0.4000 -1.6200 0.0000 S 0 0 0 0 0 0 -1.2100 -1.1600 0.0000 C 0 0 0 0 0 0 -1.2100 -0.2300 0.0000 C 0 0 0 0 0 0 -2.8100 -0.2300 0.0000 C 0 0 0 0 0 0 -2.8100 -1.1600 0.0000 C 0 0 0 0 0 0 -2.0100 -1.6200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (3770) R875147 > (3770) C12H15N3OS > (3770) 249.336715698242 > (3770) > (3770) 48 > (3770) B > (3770) 3 > (3770) MyriaScreenII > (3770) http://myriascreen.com/ > (3770) c12c(nc(nc1NCCO)C)sc1c2CCC1 > (3770) 2-[(2-methyl-5,6,7-trihydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-4-yl)ami no]ethan-1-ol > (3770) 4 > (3770) 4 > (3770) 3 > (3770) -3.69581341743469 > (3770) 2.23960375785828 > (3770) 1 > (3770) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 26 0 0 0 0 0 0 0 0999 V2000 0.4100 -1.6600 0.0000 C 0 0 0 0 0 0 0.4100 -2.6000 0.0000 C 0 0 0 0 0 0 1.2300 -3.0800 0.0000 N 0 0 0 0 0 0 2.0500 -2.6000 0.0000 C 0 0 0 0 0 0 2.0500 -1.6600 0.0000 N 0 0 0 0 0 0 1.2300 -1.1800 0.0000 C 0 0 0 0 0 0 1.2300 -0.2400 0.0000 N 0 0 0 0 0 0 2.0500 0.2400 0.0000 C 0 0 0 0 0 0 2.0500 1.1800 0.0000 C 0 0 0 0 0 0 1.2300 1.6600 0.0000 C 0 0 0 0 0 0 0.4100 1.1800 0.0000 C 0 0 0 0 0 0 0.4100 0.2400 0.0000 C 0 0 0 0 0 0 1.2300 2.6000 0.0000 C 0 0 0 0 0 0 2.0500 3.0800 0.0000 C 0 0 0 0 0 0 2.8700 2.6000 0.0000 C 0 0 0 0 0 0 2.8700 1.6600 0.0000 C 0 0 0 0 0 0 -0.4100 -3.0800 0.0000 S 0 0 0 0 0 0 -1.2300 -2.6000 0.0000 C 0 0 0 0 0 0 -1.2300 -1.6600 0.0000 C 0 0 0 0 0 0 -2.8700 -1.6600 0.0000 C 0 0 0 0 0 0 -2.8700 -2.6000 0.0000 C 0 0 0 0 0 0 -2.0500 -3.0800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 2 0 9 16 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 18 19 2 0 18 22 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (3771) R875198 > (3771) C18H17N3S > (3771) 307.419189453125 > (3771) > (3771) 48 > (3771) C > (3771) 3 > (3771) MyriaScreenII > (3771) http://myriascreen.com/ > (3771) c12c(ncnc1N1Cc3c(CC1)cccc3)sc1c2CCC1 > (3771) 4-(2-1,2,3,4-tetrahydroisoquinolyl)-5,6,7-trihydrocyclopenta[2,1-d]pyrimidino[ 4,5-b]thiophene > (3771) 3 > (3771) 4 > (3771) 0 > (3771) -5.22241687774658 > (3771) 5.64113664627075 > (3771) 0 > (3771) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 1.6800 -2.1900 0.0000 N 0 0 0 0 0 0 2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 2.5300 -0.7300 0.0000 N 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 0.7300 0.0000 N 0 0 0 0 0 0 2.5300 1.2200 0.0000 C 0 0 0 0 0 0 2.5300 2.1900 0.0000 C 0 0 0 0 0 0 1.6800 2.6700 0.0000 C 0 0 0 0 0 0 0.8400 2.1900 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 C 0 0 0 0 0 0 1.6800 3.6500 0.0000 C 0 0 0 0 0 0 3.3700 -2.1900 0.0000 C 0 0 0 0 0 0 0.0000 -2.1900 0.0000 S 0 0 0 0 0 0 -0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 -2.1900 0.0000 C 0 0 0 0 0 0 -2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 -3.3700 -2.1900 0.0000 C 0 0 0 0 0 0 -3.3700 -3.1600 0.0000 C 0 0 0 0 0 0 -2.5300 -3.6500 0.0000 C 0 0 0 0 0 0 -1.6800 -3.1600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (3772) R875287 > (3772) C19H21N3S > (3772) 323.461975097656 > (3772) > (3772) 48 > (3772) D > (3772) 3 > (3772) MyriaScreenII > (3772) http://myriascreen.com/ > (3772) c12c(nc(nc1N1CCC(CC1)C)C)sc(c2)c1ccccc1 > (3772) 2-methyl-4-(4-methylpiperidyl)-6-phenylthiopheno[2,3-d]pyrimidine > (3772) 3 > (3772) 3 > (3772) 0 > (3772) -5.51238059997559 > (3772) 6.2094030380249 > (3772) 0 > (3772) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 28 0 0 0 0 0 0 0 0999 V2000 0.4100 -0.9500 0.0000 C 0 0 0 0 0 0 0.4100 -1.9000 0.0000 C 0 0 0 0 0 0 1.2300 -2.3800 0.0000 N 0 0 0 0 0 0 2.0600 -1.9000 0.0000 C 0 0 0 0 0 0 2.0600 -0.9500 0.0000 N 0 0 0 0 0 0 1.2300 -0.4800 0.0000 C 0 0 0 0 0 0 1.2300 0.4700 0.0000 N 0 0 0 0 0 0 2.0600 0.9500 0.0000 C 0 0 0 0 0 0 2.0600 1.9000 0.0000 C 0 0 0 0 0 0 0.4100 1.9000 0.0000 N 0 0 0 0 0 0 0.4100 0.9500 0.0000 N 0 0 0 0 0 0 2.8800 2.3800 0.0000 C 0 0 0 0 0 0 3.7000 1.9000 0.0000 C 0 0 0 0 0 0 3.7000 0.9500 0.0000 C 0 0 0 0 0 0 2.8800 0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 -2.3800 0.0000 S 0 0 0 0 0 0 -1.2300 -1.9000 0.0000 C 0 0 0 0 0 0 -1.2300 -0.9500 0.0000 C 0 0 0 0 0 0 -2.0600 -0.4700 0.0000 C 0 0 0 0 0 0 -2.8800 -0.9500 0.0000 C 0 0 0 0 0 0 -3.7000 -0.4700 0.0000 C 0 0 0 0 0 0 -3.7000 0.4800 0.0000 C 0 0 0 0 0 0 -2.8800 0.9500 0.0000 C 0 0 0 0 0 0 -2.0600 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 15 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (3773) R875392 > (3773) C18H11N5S > (3773) 329.385040283203 > (3773) > (3773) 48 > (3773) E > (3773) 3 > (3773) MyriaScreenII > (3773) http://myriascreen.com/ > (3773) c12c(ncnc1n1c3c(nn1)cccc3)scc2c1ccccc1 > (3773) 4-benzotriazolyl-5-phenylthiopheno[2,3-d]pyrimidine > (3773) 5 > (3773) 4 > (3773) 0 > (3773) -4.97249555587769 > (3773) 4.43985414505005 > (3773) 0 > (3773) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -1.9500 0.0000 C 0 0 0 0 0 0 0.8400 -2.4300 0.0000 N 0 0 0 0 0 0 1.6800 -1.9500 0.0000 C 0 0 0 0 0 0 1.6800 -0.9700 0.0000 N 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 N 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 1.9400 0.0000 C 0 0 0 0 0 0 2.5300 2.4300 0.0000 C 0 0 0 0 0 0 3.3700 1.9400 0.0000 C 0 0 0 0 0 0 3.3700 0.9700 0.0000 C 0 0 0 0 0 0 2.5300 0.4900 0.0000 C 0 0 0 0 0 0 4.2100 2.4300 0.0000 F 0 0 0 0 0 0 -0.8400 -2.4300 0.0000 S 0 0 0 0 0 0 -1.6800 -1.9500 0.0000 C 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 -2.5300 -0.4900 0.0000 C 0 0 0 0 0 0 -3.3700 -0.9700 0.0000 C 0 0 0 0 0 0 -4.2100 -0.4900 0.0000 C 0 0 0 0 0 0 -4.2100 0.4900 0.0000 C 0 0 0 0 0 0 -3.3700 0.9700 0.0000 C 0 0 0 0 0 0 -2.5300 0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (3774) R875406 > (3774) C18H12FN3S > (3774) 321.377899169922 > (3774) > (3774) 48 > (3774) F > (3774) 3 > (3774) MyriaScreenII > (3774) http://myriascreen.com/ > (3774) c12c(ncnc1Nc1ccc(cc1)F)scc2c1ccccc1 > (3774) (4-fluorophenyl)(5-phenylthiopheno[3,2-e]pyrimidin-4-yl)amine > (3774) 3 > (3774) 4 > (3774) 0 > (3774) -4.78077697753906 > (3774) 4.41064310073853 > (3774) 0 > (3774) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.0200 0.7000 0.0000 S 0 0 0 0 0 0 -1.2100 1.1600 0.0000 C 0 0 0 0 0 0 -0.4000 0.7000 0.0000 C 0 0 0 0 0 0 -0.4000 -0.2300 0.0000 O 0 0 0 0 0 0 0.4000 1.1600 0.0000 N 0 0 0 0 0 0 1.2100 0.7000 0.0000 C 0 0 0 0 0 0 1.2100 -0.2300 0.0000 C 0 0 0 0 0 0 2.8200 -0.2300 0.0000 C 0 0 0 0 0 0 2.8200 0.7000 0.0000 C 0 0 0 0 0 0 2.0200 1.1600 0.0000 S 0 0 0 0 0 0 3.6300 1.1600 0.0000 C 0 0 0 0 0 0 4.4400 0.7000 0.0000 C 0 0 0 0 0 0 4.4400 -0.2300 0.0000 C 0 0 0 0 0 0 0.7400 -1.0400 0.0000 C 0 0 0 0 0 0 -0.1900 -1.0400 0.0000 N 0 0 0 0 0 0 1.2100 -1.8500 0.0000 O 0 0 0 0 0 0 -2.8200 1.1600 0.0000 C 0 0 0 0 0 0 -2.8200 2.1000 0.0000 N 0 0 0 0 0 0 -4.4400 2.1000 0.0000 N 0 0 0 0 0 0 -4.4400 1.1600 0.0000 N 0 0 0 0 0 0 -3.6300 0.7000 0.0000 N 0 0 0 0 0 0 -3.6300 -0.2300 0.0000 C 0 0 0 0 0 0 -4.4400 -0.7000 0.0000 C 0 0 0 0 0 0 -4.4400 -1.6300 0.0000 C 0 0 0 0 0 0 -3.6300 -2.1000 0.0000 C 0 0 0 0 0 0 -2.8200 -1.6300 0.0000 C 0 0 0 0 0 0 -2.8200 -0.7000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 7 14 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 14 16 2 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (3775) R875422 > (3775) C17H16N6O2S2 > (3775) 400.485290527344 > (3775) > (3775) 48 > (3775) G > (3775) 3 > (3775) MyriaScreenII > (3775) http://myriascreen.com/ > (3775) S(CC(=O)Nc1c(c2c(s1)CCC2)C(N)=O)c1nnnn1c1ccccc1 > (3775) 2-[2-(1-phenyl-1,2,3,4-tetraazol-5-ylthio)acetylamino]-4,5,6-trihydrocyclopent a[2,1-b]thiophene-3-carboxamide > (3775) 8 > (3775) 4 > (3775) 4 > (3775) -4.47139120101929 > (3775) 3.2769136428833 > (3775) 2 > (3775) 3 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -1.2000 -1.6100 0.0000 C 0 0 0 0 0 0 -1.2000 -2.5300 0.0000 C 0 0 0 0 0 0 -0.4000 -2.9900 0.0000 N 0 0 0 0 0 0 0.4000 -2.5300 0.0000 C 0 0 0 0 0 0 0.4000 -1.6100 0.0000 N 0 0 0 0 0 0 -0.4000 -1.1500 0.0000 C 0 0 0 0 0 0 -0.4000 -0.2300 0.0000 S 0 0 0 0 0 0 0.4000 0.2300 0.0000 C 0 0 0 0 0 0 0.4000 1.1500 0.0000 C 0 0 0 0 0 0 -0.4000 1.6100 0.0000 O 0 0 0 0 0 0 1.2000 1.6100 0.0000 C 0 0 0 0 0 0 1.9900 1.1500 0.0000 C 0 0 0 0 0 0 2.7900 1.6100 0.0000 N 0 0 0 0 0 0 2.7900 2.5300 0.0000 C 0 0 0 0 0 0 1.9900 2.9900 0.0000 C 0 0 0 0 0 0 3.5900 2.9900 0.0000 C 0 0 0 0 0 0 3.5900 1.1500 0.0000 C 0 0 0 0 0 0 3.5900 0.2300 0.0000 C 0 0 0 0 0 0 2.7900 -0.2300 0.0000 O 0 0 0 0 0 0 2.7900 -1.1500 0.0000 C 0 0 0 0 0 0 3.5900 -1.6100 0.0000 C 0 0 0 0 0 0 4.3900 -0.2300 0.0000 C 0 0 0 0 0 0 1.9900 0.2300 0.0000 C 0 0 0 0 0 0 1.2000 -2.9900 0.0000 C 0 0 0 0 0 0 -1.9900 -2.9900 0.0000 S 0 0 0 0 0 0 -2.7900 -2.5300 0.0000 C 0 0 0 0 0 0 -2.7900 -1.6100 0.0000 C 0 0 0 0 0 0 -4.3900 -1.6100 0.0000 C 0 0 0 0 0 0 -4.3900 -2.5300 0.0000 C 0 0 0 0 0 0 -3.5900 -2.9900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 2 25 1 0 3 4 2 0 4 5 1 0 4 24 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 12 23 1 0 13 14 1 0 13 17 1 0 14 15 2 0 14 16 1 0 17 18 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 21 22 1 0 25 26 1 0 26 27 2 0 26 30 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (3776) R875619 > (3776) C23H23N3O2S2 > (3776) 437.586639404297 > (3776) > (3776) 48 > (3776) H > (3776) 3 > (3776) MyriaScreenII > (3776) http://myriascreen.com/ > (3776) c12c(nc(nc1SCC(=O)c1c(n(c(c1)C)Cc1occc1)C)C)sc1c2CCC1 > (3776) 1-[1-(2-furylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methyl(5,6,7-trihydrocyclop enta[2,1-d]pyrimidino[4,5-b]thiophen-4-ylthio))ethan-1-one > (3776) 5 > (3776) 3 > (3776) 6 > (3776) -6.01490306854248 > (3776) 6.35584115982056 > (3776) 2 > (3776) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 31 0 0 0 0 0 0 0 0999 V2000 0.4100 -0.9500 0.0000 C 0 0 0 0 0 0 0.4100 -1.9100 0.0000 C 0 0 0 0 0 0 1.2400 -2.3900 0.0000 N 0 0 0 0 0 0 2.0700 -1.9100 0.0000 C 0 0 0 0 0 0 2.0700 -0.9500 0.0000 N 0 0 0 0 0 0 1.2400 -0.4800 0.0000 C 0 0 0 0 0 0 1.2400 0.4800 0.0000 N 0 0 0 0 0 0 2.0700 0.9500 0.0000 C 0 0 0 0 0 0 2.0700 1.9100 0.0000 C 0 0 0 0 0 0 0.4100 1.9100 0.0000 N 0 0 0 0 0 0 0.4100 0.9500 0.0000 N 0 0 0 0 0 0 2.8900 2.3900 0.0000 C 0 0 0 0 0 0 3.7200 1.9100 0.0000 C 0 0 0 0 0 0 3.7200 0.9500 0.0000 C 0 0 0 0 0 0 2.8900 0.4800 0.0000 C 0 0 0 0 0 0 4.5500 0.4800 0.0000 C 0 0 0 0 0 0 4.5500 2.3900 0.0000 C 0 0 0 0 0 0 -0.4100 -2.3900 0.0000 S 0 0 0 0 0 0 -1.2400 -1.9100 0.0000 C 0 0 0 0 0 0 -1.2400 -0.9500 0.0000 C 0 0 0 0 0 0 -2.0700 -0.4800 0.0000 C 0 0 0 0 0 0 -2.8900 -0.9500 0.0000 C 0 0 0 0 0 0 -3.7200 -0.4800 0.0000 C 0 0 0 0 0 0 -3.7200 0.4800 0.0000 C 0 0 0 0 0 0 -2.8900 0.9500 0.0000 C 0 0 0 0 0 0 -2.0700 0.4800 0.0000 C 0 0 0 0 0 0 -4.5500 0.9500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 15 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 2 0 13 14 1 0 13 17 1 0 14 15 2 0 14 16 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 M END > (3777) R875643 > (3777) C21H17N5S > (3777) 371.465667724609 > (3777) > (3777) 48 > (3777) A > (3777) 4 > (3777) MyriaScreenII > (3777) http://myriascreen.com/ > (3777) c12c(ncnc1n1c3c(nn1)cc(c(c3)C)C)scc2c1ccc(cc1)C > (3777) 4-(5,6-dimethylbenzotriazolyl)-5-(4-methylphenyl)thiopheno[2,3-d]pyrimidine > (3777) 5 > (3777) 3 > (3777) 0 > (3777) -5.68417406082153 > (3777) 6.00194215774536 > (3777) 0 > (3777) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 30 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.1000 0.0000 C 0 0 0 0 0 0 0.0000 -3.0300 0.0000 C 0 0 0 0 0 0 0.8100 -3.4900 0.0000 N 0 0 0 0 0 0 1.6100 -3.0300 0.0000 C 0 0 0 0 0 0 1.6100 -2.1000 0.0000 N 0 0 0 0 0 0 0.8100 -1.6300 0.0000 C 0 0 0 0 0 0 0.8100 -0.7000 0.0000 N 0 0 0 0 0 0 1.6100 -0.2300 0.0000 C 0 0 0 0 0 0 1.6100 0.7000 0.0000 C 0 0 0 0 0 0 0.8100 1.1600 0.0000 N 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0.0000 -0.2300 0.0000 C 0 0 0 0 0 0 0.8100 2.1000 0.0000 C 0 0 0 0 0 0 0.0000 2.5600 0.0000 O 0 0 0 0 0 0 1.6100 2.5600 0.0000 C 0 0 0 0 0 0 2.4200 2.1000 0.0000 O 0 0 0 0 0 0 3.2300 2.5600 0.0000 C 0 0 0 0 0 0 3.2300 3.4900 0.0000 C 0 0 0 0 0 0 1.6100 3.4900 0.0000 C 0 0 0 0 0 0 2.4200 -3.4900 0.0000 C 0 0 0 0 0 0 -0.8100 -3.4900 0.0000 S 0 0 0 0 0 0 -1.6100 -3.0300 0.0000 C 0 0 0 0 0 0 -1.6100 -2.1000 0.0000 C 0 0 0 0 0 0 -3.2300 -2.1000 0.0000 C 0 0 0 0 0 0 -3.2300 -3.0300 0.0000 C 0 0 0 0 0 0 -2.4200 -3.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 20 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 18 19 1 0 21 22 1 0 22 23 2 0 22 26 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > (3778) R875783 > (3778) C19H20N4O2S > (3778) 368.459564208984 > (3778) > (3778) 48 > (3778) B > (3778) 4 > (3778) MyriaScreenII > (3778) http://myriascreen.com/ > (3778) c12c(nc(nc1N1CCN(CC1)C(=O)c1occc1)C)sc1c2CCC1 > (3778) 2-furyl 4-(2-methyl(5,6,7-trihydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-4 -yl))piperazinyl ketone > (3778) 6 > (3778) 4 > (3778) 1 > (3778) -4.8354640007019 > (3778) 3.58773970603943 > (3778) 2 > (3778) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 34 0 0 0 0 0 0 0 0999 V2000 0.2900 -0.4600 0.0000 C 0 0 0 0 0 0 0.2900 -1.4200 0.0000 C 0 0 0 0 0 0 1.1200 -1.9000 0.0000 C 0 0 0 0 0 0 1.9500 -1.4200 0.0000 C 0 0 0 0 0 0 1.9500 -0.4600 0.0000 O 0 0 0 0 0 0 1.1200 0.0200 0.0000 C 0 0 0 0 0 0 1.9500 0.5000 0.0000 C 0 0 0 0 0 0 1.9500 1.4600 0.0000 C 0 0 0 0 0 0 2.7800 1.9300 0.0000 C 0 0 0 0 0 0 3.6100 1.4600 0.0000 C 0 0 0 0 0 0 3.6100 0.5000 0.0000 C 0 0 0 0 0 0 2.7800 0.0200 0.0000 C 0 0 0 0 0 0 4.4400 1.9400 0.0000 Cl 0 0 0 0 0 0 2.7800 -1.9000 0.0000 C 0 0 0 0 0 0 2.7800 -2.8600 0.0000 C 0 0 0 0 0 0 1.9500 -3.3400 0.0000 C 0 0 0 0 0 0 1.1200 -2.8600 0.0000 C 0 0 0 0 0 0 -0.5400 -1.9000 0.0000 N 0 0 0 0 0 0 -1.3700 -1.4200 0.0000 C 0 0 0 0 0 0 -1.3700 -0.4600 0.0000 N 0 0 0 0 0 0 -0.5400 0.0200 0.0000 C 0 0 0 0 0 0 -0.5400 0.9800 0.0000 C 0 0 0 0 0 0 0.2900 1.4600 0.0000 S 0 0 0 0 0 0 0.2900 2.4100 0.0000 C 0 0 0 0 0 0 -0.5400 2.8900 0.0000 C 0 0 0 0 0 0 -1.3700 1.4600 0.0000 C 0 0 0 0 0 0 -2.2000 0.0200 0.0000 N 0 0 0 0 0 0 -3.0300 -0.4600 0.0000 C 0 0 0 0 0 0 -2.2000 -1.9000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 3 17 1 0 4 5 1 0 4 14 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 1 0 19 20 1 0 19 29 2 0 20 21 1 0 20 27 1 0 21 22 1 0 22 23 1 0 22 26 2 0 23 24 1 0 24 25 2 0 25 26 1 0 27 28 2 0 28 29 1 0 M END > (3779) R876739 > (3779) C22H15ClN4OS > (3779) 418.906158447266 > (3779) > (3779) 48 > (3779) C > (3779) 4 > (3779) MyriaScreenII > (3779) http://myriascreen.com/ > (3779) C12=C(c3c(OC1c1ccc(cc1)Cl)cccc3)Nc1n(C2c2sccc2)ncn1 > (3779) 2-[6-(4-chlorophenyl)-7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazolo[1,5-a]p yrimidin-7-yl]thiophene > (3779) 5 > (3779) 4 > (3779) 1 > (3779) -5.61147594451904 > (3779) 5.98741626739502 > (3779) 1 > (3779) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 39 0 0 0 0 0 0 0 0999 V2000 0.6600 -0.5300 0.0000 C 0 0 0 0 0 0 0.6600 -1.5100 0.0000 C 0 0 0 0 0 0 1.5100 -2.0000 0.0000 C 0 0 0 0 0 0 2.3500 -1.5100 0.0000 C 0 0 0 0 0 0 2.3500 -0.5300 0.0000 O 0 0 0 0 0 0 1.5100 -0.0400 0.0000 C 0 0 0 0 0 0 2.5100 0.5300 0.0000 C 0 0 0 0 0 0 2.5600 1.5100 0.0000 C 0 0 0 0 0 0 3.4300 1.9500 0.0000 C 0 0 0 0 0 0 4.2500 1.4100 0.0000 C 0 0 0 0 0 0 4.2000 0.4400 0.0000 C 0 0 0 0 0 0 3.3200 0.0000 0.0000 C 0 0 0 0 0 0 5.1200 1.8500 0.0000 F 0 0 0 0 0 0 3.2000 -2.0000 0.0000 C 0 0 0 0 0 0 3.2000 -2.9700 0.0000 C 0 0 0 0 0 0 2.3500 -3.4600 0.0000 C 0 0 0 0 0 0 1.5100 -2.9700 0.0000 C 0 0 0 0 0 0 -0.1800 -2.0000 0.0000 N 0 0 0 0 0 0 -1.0300 -1.5100 0.0000 C 0 0 0 0 0 0 -1.0300 -0.5300 0.0000 N 0 0 0 0 0 0 -1.8800 -0.0400 0.0000 N 0 0 0 0 0 0 -2.7200 -0.5300 0.0000 C 0 0 0 0 0 0 -1.8800 -2.0000 0.0000 N 0 0 0 0 0 0 -0.1900 -0.0400 0.0000 C 0 0 0 0 0 0 -0.6700 0.8100 0.0000 C 0 0 0 0 0 0 -1.6500 0.8100 0.0000 C 0 0 0 0 0 0 -2.1400 1.6500 0.0000 C 0 0 0 0 0 0 -1.6500 2.5000 0.0000 C 0 0 0 0 0 0 -0.6700 2.5000 0.0000 C 0 0 0 0 0 0 -0.1900 1.6500 0.0000 C 0 0 0 0 0 0 0.7900 1.6500 0.0000 O 0 0 0 0 0 0 1.2800 2.5000 0.0000 C 0 0 0 0 0 0 -3.1200 1.6500 0.0000 O 0 0 0 0 0 0 -3.6100 2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 18 1 0 3 4 2 0 3 17 1 0 4 5 1 0 4 14 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 1 0 19 20 1 0 19 23 2 0 20 21 1 0 20 24 1 0 21 22 2 0 22 23 1 0 24 25 1 0 25 26 1 0 25 30 2 0 26 27 2 0 27 28 1 0 27 33 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 1 0 33 34 1 0 M END > (3780) R876771 > (3780) C26H21FN4O3 > (3780) 456.476318359375 > (3780) > (3780) 48 > (3780) D > (3780) 4 > (3780) MyriaScreenII > (3780) http://myriascreen.com/ > (3780) C12=C(c3c(OC1c1ccc(cc1)F)cccc3)Nc1n(ncn1)C2c1cc(ccc1OC)OC > (3780) 2-[6-(4-fluorophenyl)(7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazolo[1,5-a]p yrimidin-7-yl)]-1,4-dimethoxybenzene > (3780) 7 > (3780) 4 > (3780) 3 > (3780) -5.69217252731323 > (3780) 5.58714771270752 > (3780) 3 > (3780) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -1.1800 0.0000 C 0 0 0 0 0 0 1.2300 -1.6500 0.0000 N 0 0 0 0 0 0 2.0500 -1.1800 0.0000 C 0 0 0 0 0 0 2.0500 -0.2400 0.0000 N 0 0 0 0 0 0 1.2300 0.2400 0.0000 C 0 0 0 0 0 0 1.2300 1.1800 0.0000 O 0 0 0 0 0 0 2.8600 0.2400 0.0000 N 0 0 0 0 0 0 3.6800 -0.2400 0.0000 C 0 0 0 0 0 0 4.5000 0.2400 0.0000 C 0 0 0 0 0 0 3.6800 1.6500 0.0000 C 0 0 0 0 0 0 2.8600 1.1800 0.0000 C 0 0 0 0 0 0 -0.4100 -1.6500 0.0000 S 0 0 0 0 0 0 -1.2300 -1.1800 0.0000 C 0 0 0 0 0 0 -1.2300 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0500 0.2400 0.0000 C 0 0 0 0 0 0 -2.8600 -0.2400 0.0000 C 0 0 0 0 0 0 -3.6800 0.2400 0.0000 C 0 0 0 0 0 0 -3.6800 1.1800 0.0000 C 0 0 0 0 0 0 -2.8600 1.6500 0.0000 C 0 0 0 0 0 0 -2.0500 1.1800 0.0000 C 0 0 0 0 0 0 -4.5000 1.6500 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 12 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (3781) R876860 > (3781) C16H10FN3OS > (3781) 311.339416503906 > (3781) > (3781) 48 > (3781) E > (3781) 4 > (3781) MyriaScreenII > (3781) http://myriascreen.com/ > (3781) c12c(ncn(c1=O)n1cccc1)scc2c1ccc(cc1)F > (3781) 5-(4-fluorophenyl)-3-pyrrolyl-3-hydrothiopheno[2,3-d]pyrimidin-4-one > (3781) 4 > (3781) 4 > (3781) 0 > (3781) -4.60611724853516 > (3781) 4.07505702972412 > (3781) 1 > (3781) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 29 0 0 0 0 0 0 0 0999 V2000 0.4100 -2.3800 0.0000 C 0 0 0 0 0 0 0.4100 -3.3300 0.0000 C 0 0 0 0 0 0 1.2400 -3.8100 0.0000 N 0 0 0 0 0 0 2.0600 -3.3300 0.0000 C 0 0 0 0 0 0 2.0600 -2.3800 0.0000 N 0 0 0 0 0 0 1.2400 -1.9000 0.0000 C 0 0 0 0 0 0 1.2400 -0.9500 0.0000 N 0 0 0 0 0 0 2.0600 -0.4800 0.0000 C 0 0 0 0 0 0 2.0600 0.4800 0.0000 C 0 0 0 0 0 0 1.2400 0.9500 0.0000 N 0 0 0 0 0 0 0.4100 0.4800 0.0000 C 0 0 0 0 0 0 0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 1.2400 1.9000 0.0000 C 0 0 0 0 0 0 0.4100 2.3800 0.0000 N 0 0 0 0 0 0 0.4100 3.3300 0.0000 C 0 0 0 0 0 0 1.2400 3.8100 0.0000 C 0 0 0 0 0 0 2.0600 3.3300 0.0000 C 0 0 0 0 0 0 2.0600 2.3800 0.0000 N 0 0 0 0 0 0 2.8900 -3.8100 0.0000 C 0 0 0 0 0 0 -0.4100 -3.8100 0.0000 S 0 0 0 0 0 0 -1.2400 -3.3300 0.0000 C 0 0 0 0 0 0 -1.2400 -2.3800 0.0000 C 0 0 0 0 0 0 -2.8900 -2.3800 0.0000 C 0 0 0 0 0 0 -2.8900 -3.3300 0.0000 C 0 0 0 0 0 0 -2.0600 -3.8100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 4 19 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 1 0 21 22 2 0 21 25 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (3782) R877131 > (3782) C18H20N6S > (3782) 352.463226318359 > (3782) > (3782) 48 > (3782) F > (3782) 4 > (3782) MyriaScreenII > (3782) http://myriascreen.com/ > (3782) c12c(nc(nc1N1CCN(CC1)c1ncccn1)C)sc1c2CCC1 > (3782) 2-methyl-4-(4-pyrimidin-2-ylpiperazinyl)-5,6,7-trihydrocyclopenta[2,1-d]pyrimi dino[4,5-b]thiophene > (3782) 6 > (3782) 4 > (3782) 0 > (3782) -4.57554244995117 > (3782) 2.70670437812805 > (3782) 0 > (3782) 0 $$$$ 12131116032D http://www.chemnavigator.com 36 41 0 0 0 0 0 0 0 0999 V2000 -5.3400 1.9000 0.0000 C 0 0 0 0 0 0 -5.3400 0.9500 0.0000 C 0 0 0 0 0 0 -4.5200 0.4700 0.0000 N 0 0 0 0 0 0 -3.7000 0.9500 0.0000 C 0 0 0 0 0 0 -3.7000 1.9000 0.0000 N 0 0 0 0 0 0 -2.0600 1.9000 0.0000 C 0 0 0 0 0 0 -2.0600 0.9500 0.0000 C 0 0 0 0 0 0 -2.8800 0.4700 0.0000 S 0 0 0 0 0 0 -1.2300 0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 -0.9500 0.0000 C 0 0 0 0 0 0 0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 0.4100 0.4700 0.0000 N 0 0 0 0 0 0 -0.4100 0.9500 0.0000 C 0 0 0 0 0 0 -0.4100 1.9000 0.0000 O 0 0 0 0 0 0 1.2300 0.9500 0.0000 C 0 0 0 0 0 0 1.2300 1.9000 0.0000 C 0 0 0 0 0 0 0.4100 2.3700 0.0000 O 0 0 0 0 0 0 2.0500 2.3700 0.0000 N 0 0 0 0 0 0 2.8800 1.9000 0.0000 C 0 0 0 0 0 0 2.8800 0.9500 0.0000 C 0 0 0 0 0 0 3.7000 0.4700 0.0000 C 0 0 0 0 0 0 4.5200 0.9500 0.0000 C 0 0 0 0 0 0 4.5200 1.9000 0.0000 C 0 0 0 0 0 0 3.7000 2.3700 0.0000 C 0 0 0 0 0 0 5.3400 0.4700 0.0000 O 0 0 0 0 0 0 6.1700 0.9500 0.0000 C 0 0 0 0 0 0 6.9900 0.4700 0.0000 C 0 0 0 0 0 0 1.2300 -0.9500 0.0000 C 0 0 0 0 0 0 1.2300 -1.9000 0.0000 C 0 0 0 0 0 0 0.4100 -2.3700 0.0000 C 0 0 0 0 0 0 -0.4100 -1.9000 0.0000 C 0 0 0 0 0 0 -1.2300 2.3700 0.0000 O 0 0 0 0 0 0 -6.1700 0.4700 0.0000 C 0 0 0 0 0 0 -6.9900 0.9500 0.0000 C 0 0 0 0 0 0 -6.9900 1.9000 0.0000 C 0 0 0 0 0 0 -6.1700 2.3700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 36 1 0 2 3 1 0 2 33 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 6 32 2 0 7 8 1 0 7 9 2 0 9 10 1 0 9 13 1 0 10 11 2 0 10 31 1 0 11 12 1 0 11 28 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 1 0 26 27 1 0 28 29 2 0 29 30 1 0 30 31 2 0 33 34 2 0 34 35 1 0 35 36 2 0 M END > (3783) R879495 > (3783) C27H20N4O4S > (3783) 496.546356201172 > (3783) > (3783) 48 > (3783) G > (3783) 4 > (3783) MyriaScreenII > (3783) http://myriascreen.com/ > (3783) c12c(nc3n1c(c(/s3)=C1\C(N(c3c1cccc3)CC(=O)Nc1ccc(cc1)OCC)=O)=O)cccc2 > (3783) N-(4-ethoxyphenyl)-2-[2-oxo-3-(3-oxo(1,3-thiazolidino[3,2-a]benzimidazol-2-yli dene))benzo[d]azolinyl]acetamide > (3783) 8 > (3783) 4 > (3783) 3 > (3783) -5.62900114059448 > (3783) 4.51950120925903 > (3783) 4 > (3783) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.0500 0.0000 0.0000 C 0 0 0 0 0 0 -2.0500 -0.9400 0.0000 C 0 0 0 0 0 0 -1.2300 -1.4200 0.0000 N 0 0 0 0 0 0 -0.4100 -0.9400 0.0000 C 0 0 0 0 0 0 -0.4100 0.0000 0.0000 C 0 0 0 0 0 0 0.4100 0.4700 0.0000 C 0 0 0 0 0 0 1.2300 0.0000 0.0000 S 0 0 0 0 0 0 2.0500 0.4700 0.0000 C 0 0 0 0 0 0 2.0500 1.4200 0.0000 N 0 0 0 0 0 0 0.4100 1.4200 0.0000 C 0 0 0 0 0 0 -0.4100 1.8900 0.0000 O 0 0 0 0 0 0 2.8600 1.8900 0.0000 C 0 0 0 0 0 0 3.6800 1.4200 0.0000 C 0 0 0 0 0 0 2.8600 2.8300 0.0000 C 0 0 0 0 0 0 2.8600 0.0000 0.0000 S 0 0 0 0 0 0 0.4100 -1.4200 0.0000 O 0 0 0 0 0 0 -1.2300 -2.3600 0.0000 C 0 0 0 0 0 0 -0.4100 -2.8300 0.0000 C 0 0 0 0 0 0 0.4100 -2.3600 0.0000 C 0 0 0 0 0 0 -2.8600 -1.4200 0.0000 C 0 0 0 0 0 0 -3.6800 -0.9400 0.0000 C 0 0 0 0 0 0 -3.6800 0.0000 0.0000 C 0 0 0 0 0 0 -2.8600 0.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 16 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 15 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 14 1 0 17 18 1 0 18 19 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (3784) R879681 > (3784) C17H16N2O2S2 > (3784) 344.458312988281 > (3784) > (3784) 48 > (3784) H > (3784) 4 > (3784) MyriaScreenII > (3784) http://myriascreen.com/ > (3784) c1/2c(N(C(C2=C2\SC(N(C2=O)C(C)C)=S)=O)CC=C)cccc1 > (3784) 3-(methylethyl)-5-(2-oxo-1-prop-2-enylbenzo[d]azolin-3-ylidene)-2-thioxo-1,3-t hiazolidin-4-one > (3784) 4 > (3784) 4 > (3784) 3 > (3784) -4.6737585067749 > (3784) 3.54110193252563 > (3784) 2 > (3784) 0 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 -3.6800 -0.7100 0.0000 C 0 0 0 0 0 0 -3.6800 -1.6500 0.0000 C 0 0 0 0 0 0 -2.8700 -2.1300 0.0000 N 0 0 0 0 0 0 -2.0500 -1.6500 0.0000 C 0 0 0 0 0 0 -2.0500 -0.7100 0.0000 C 0 0 0 0 0 0 -1.2300 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -0.7100 0.0000 S 0 0 0 0 0 0 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 0.4100 0.7100 0.0000 N 0 0 0 0 0 0 -1.2300 0.7100 0.0000 C 0 0 0 0 0 0 -2.0500 1.1800 0.0000 O 0 0 0 0 0 0 1.2300 1.1800 0.0000 C 0 0 0 0 0 0 2.0500 0.7100 0.0000 C 0 0 0 0 0 0 2.8700 1.1800 0.0000 N 0 0 0 0 0 0 2.8700 2.1300 0.0000 N 0 0 0 0 0 0 2.0500 2.6000 0.0000 C 0 0 0 0 0 0 2.0500 3.5500 0.0000 C 0 0 0 0 0 0 3.6800 2.6000 0.0000 C 0 0 0 0 0 0 3.6800 0.7100 0.0000 C 0 0 0 0 0 0 3.6800 -0.2400 0.0000 C 0 0 0 0 0 0 4.5000 -0.7100 0.0000 C 0 0 0 0 0 0 5.3200 -0.2400 0.0000 C 0 0 0 0 0 0 5.3200 0.7100 0.0000 C 0 0 0 0 0 0 4.5000 1.1800 0.0000 C 0 0 0 0 0 0 2.0500 -0.2400 0.0000 O 0 0 0 0 0 0 1.2300 -0.7100 0.0000 S 0 0 0 0 0 0 -1.2300 -2.1300 0.0000 O 0 0 0 0 0 0 -2.8700 -3.0700 0.0000 C 0 0 0 0 0 0 -3.6800 -3.5500 0.0000 O 0 0 0 0 0 0 -2.0500 -3.5500 0.0000 C 0 0 0 0 0 0 -4.5000 -2.1300 0.0000 C 0 0 0 0 0 0 -5.3200 -1.6500 0.0000 C 0 0 0 0 0 0 -5.3200 -0.7100 0.0000 C 0 0 0 0 0 0 -4.5000 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 34 1 0 2 3 1 0 2 31 1 0 3 4 1 0 3 28 1 0 4 5 1 0 4 27 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 26 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 16 2 0 13 14 1 0 13 25 2 0 14 15 1 0 14 19 1 0 15 16 1 0 15 18 1 0 16 17 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 28 29 2 0 28 30 1 0 31 32 2 0 32 33 1 0 33 34 2 0 M END > (3785) R879843 > (3785) C24H18N4O4S2 > (3785) 490.5634765625 > (3785) > (3785) 48 > (3785) A > (3785) 5 > (3785) MyriaScreenII > (3785) http://myriascreen.com/ > (3785) c1/2c(N(C(C2=C2\SC(N(C2=O)c2c(n(n(c2C)C)c2ccccc2)=O)=S)=O)C(=O)C)cccc1 > (3785) 1-acetyl-3-[3-(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))-4-oxo-2-thioxo(1 ,3-thiazolidin-5-ylidene)]-2-oxobenzo[d]azoline > (3785) 8 > (3785) 4 > (3785) 0 > (3785) -4.73146057128906 > (3785) 1.43771862983704 > (3785) 4 > (3785) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -2.4600 0.2400 0.0000 C 0 0 0 0 0 0 -2.4600 -0.7100 0.0000 C 0 0 0 0 0 0 -1.6400 -1.1800 0.0000 N 0 0 0 0 0 0 -0.8200 -0.7100 0.0000 C 0 0 0 0 0 0 -0.8200 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.7100 0.0000 C 0 0 0 0 0 0 0.8200 0.2400 0.0000 S 0 0 0 0 0 0 1.6400 0.7100 0.0000 C 0 0 0 0 0 0 1.6400 1.6600 0.0000 N 0 0 0 0 0 0 0.0000 1.6600 0.0000 C 0 0 0 0 0 0 -0.8200 2.1300 0.0000 O 0 0 0 0 0 0 2.4600 0.2400 0.0000 N 0 0 0 0 0 0 2.4600 -0.7100 0.0000 C 0 0 0 0 0 0 3.2800 -1.1800 0.0000 C 0 0 0 0 0 0 4.1000 -0.7100 0.0000 C 0 0 0 0 0 0 4.1000 0.2400 0.0000 C 0 0 0 0 0 0 3.2800 0.7100 0.0000 C 0 0 0 0 0 0 0.0000 -1.1800 0.0000 O 0 0 0 0 0 0 -1.6400 -2.1300 0.0000 C 0 0 0 0 0 0 -3.2800 -1.1800 0.0000 C 0 0 0 0 0 0 -4.1000 -0.7100 0.0000 C 0 0 0 0 0 0 -4.1000 0.2400 0.0000 C 0 0 0 0 0 0 -3.2800 0.7100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (3786) R879983 > (3786) C17H17N3O2S > (3786) 327.407012939453 > (3786) > (3786) 48 > (3786) B > (3786) 5 > (3786) MyriaScreenII > (3786) http://myriascreen.com/ > (3786) c1/2c(N(C(C2=C2\SC(=NC2=O)N2CCCCC2)=O)C)cccc1 > (3786) 5-(1-methyl-2-oxobenzo[d]azolin-3-ylidene)-2-piperidyl-1,3-thiazolin-4-one > (3786) 5 > (3786) 4 > (3786) 0 > (3786) -5.00696706771851 > (3786) 4.98180246353149 > (3786) 2 > (3786) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.6300 0.4700 0.0000 C 0 0 0 0 0 0 -1.6300 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8100 -0.9400 0.0000 N 0 0 0 0 0 0 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 C 0 0 0 0 0 0 0.8100 0.9400 0.0000 C 0 0 0 0 0 0 1.6300 0.4700 0.0000 S 0 0 0 0 0 0 2.4400 0.9400 0.0000 C 0 0 0 0 0 0 2.4400 1.8800 0.0000 N 0 0 0 0 0 0 0.8100 1.8800 0.0000 C 0 0 0 0 0 0 0.0000 2.3500 0.0000 O 0 0 0 0 0 0 3.2600 0.4700 0.0000 S 0 0 0 0 0 0 0.8100 -0.9400 0.0000 O 0 0 0 0 0 0 -0.8100 -1.8800 0.0000 C 0 0 0 0 0 0 0.0000 -2.3500 0.0000 C 0 0 0 0 0 0 0.8100 -1.8800 0.0000 C 0 0 0 0 0 0 1.6300 -2.3500 0.0000 C 0 0 0 0 0 0 -2.4400 -0.9400 0.0000 C 0 0 0 0 0 0 -3.2600 -0.4700 0.0000 C 0 0 0 0 0 0 -3.2600 0.4700 0.0000 C 0 0 0 0 0 0 -2.4400 0.9400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 13 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 2 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (3787) R879991 > (3787) C15H14N2O2S2 > (3787) 318.420440673828 > (3787) > (3787) 48 > (3787) C > (3787) 5 > (3787) MyriaScreenII > (3787) http://myriascreen.com/ > (3787) c1/2c(N(C(C2=C2\SC(NC2=O)=S)=O)CCCC)cccc1 > (3787) 5-(1-butyl-2-oxobenzo[d]azolin-3-ylidene)-2-thioxo-1,3-thiazolidin-4-one > (3787) 4 > (3787) 4 > (3787) 3 > (3787) -4.15759754180908 > (3787) 2.74418902397156 > (3787) 2 > (3787) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.4600 0.9500 0.0000 C 0 0 0 0 0 0 -2.4600 0.0000 0.0000 C 0 0 0 0 0 0 -1.6400 -0.4700 0.0000 N 0 0 0 0 0 0 -0.8200 0.0000 0.0000 C 0 0 0 0 0 0 -0.8200 0.9500 0.0000 C 0 0 0 0 0 0 0.0000 1.4200 0.0000 C 0 0 0 0 0 0 0.8200 0.9500 0.0000 S 0 0 0 0 0 0 1.6400 1.4200 0.0000 C 0 0 0 0 0 0 1.6400 2.3700 0.0000 N 0 0 0 0 0 0 0.0000 2.3700 0.0000 C 0 0 0 0 0 0 -0.8200 2.8400 0.0000 O 0 0 0 0 0 0 2.4600 2.8400 0.0000 C 0 0 0 0 0 0 3.2800 2.3700 0.0000 C 0 0 0 0 0 0 4.1000 2.8400 0.0000 C 0 0 0 0 0 0 2.4600 0.9500 0.0000 S 0 0 0 0 0 0 0.0000 -0.4700 0.0000 O 0 0 0 0 0 0 -1.6400 -1.4200 0.0000 C 0 0 0 0 0 0 -2.4600 -1.8900 0.0000 C 0 0 0 0 0 0 -3.2800 -1.4200 0.0000 O 0 0 0 0 0 0 -2.4600 -2.8400 0.0000 O 0 0 0 0 0 0 -3.2800 -0.4700 0.0000 C 0 0 0 0 0 0 -4.1000 0.0000 0.0000 C 0 0 0 0 0 0 -4.1000 0.9500 0.0000 C 0 0 0 0 0 0 -3.2800 1.4200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 16 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 15 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 2 0 17 18 1 0 18 19 1 0 18 20 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (3788) R880191 > (3788) C16H12N2O4S2 > (3788) 360.414367675781 > (3788) > (3788) 48 > (3788) D > (3788) 5 > (3788) MyriaScreenII > (3788) http://myriascreen.com/ > (3788) c1/2c(N(C(C2=C2\SC(N(C2=O)CC=C)=S)=O)CC(O)=O)cccc1 > (3788) 2-[2-oxo-3-(4-oxo-3-prop-2-enyl-2-thioxo(1,3-thiazolidin-5-ylidene))benzo[d]az olinyl]acetic acid > (3788) 6 > (3788) 4 > (3788) 5 > (3788) -3.92174887657166 > (3788) 1.66806590557098 > (3788) 4 > (3788) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.4400 0.2300 0.0000 C 0 0 0 0 0 0 -2.4400 -0.7100 0.0000 C 0 0 0 0 0 0 -1.6300 -1.1800 0.0000 N 0 0 0 0 0 0 -0.8100 -0.7100 0.0000 C 0 0 0 0 0 0 -0.8100 0.2300 0.0000 C 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0.8100 0.2300 0.0000 S 0 0 0 0 0 0 1.6300 0.7000 0.0000 C 0 0 0 0 0 0 1.6300 1.6500 0.0000 N 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 -0.8100 2.1200 0.0000 O 0 0 0 0 0 0 2.4400 2.1200 0.0000 C 0 0 0 0 0 0 3.2600 1.6500 0.0000 C 0 0 0 0 0 0 4.0700 2.1200 0.0000 C 0 0 0 0 0 0 2.4400 0.2300 0.0000 S 0 0 0 0 0 0 0.0000 -1.1800 0.0000 O 0 0 0 0 0 0 -1.6300 -2.1200 0.0000 C 0 0 0 0 0 0 -3.2600 -1.1800 0.0000 C 0 0 0 0 0 0 -4.0700 -0.7100 0.0000 C 0 0 0 0 0 0 -4.0700 0.2300 0.0000 C 0 0 0 0 0 0 -3.2600 0.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 16 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 15 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (3789) R880310 > (3789) C15H14N2O2S2 > (3789) 318.420440673828 > (3789) > (3789) 48 > (3789) E > (3789) 5 > (3789) MyriaScreenII > (3789) http://myriascreen.com/ > (3789) c1/2c(N(C(C2=C2\SC(N(C2=O)CCC)=S)=O)C)cccc1 > (3789) 5-(1-methyl-2-oxobenzo[d]azolin-3-ylidene)-3-propyl-2-thioxo-1,3-thiazolidin-4 -one > (3789) 4 > (3789) 4 > (3789) 2 > (3789) -4.2821798324585 > (3789) 2.74177169799805 > (3789) 2 > (3789) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.0500 0.4700 0.0000 C 0 0 0 0 0 0 -2.0500 -0.4700 0.0000 C 0 0 0 0 0 0 -1.2300 -0.9500 0.0000 N 0 0 0 0 0 0 -0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 0.4700 0.0000 C 0 0 0 0 0 0 0.4100 0.9500 0.0000 C 0 0 0 0 0 0 1.2300 0.4700 0.0000 S 0 0 0 0 0 0 2.0500 0.9500 0.0000 C 0 0 0 0 0 0 2.0500 1.8900 0.0000 N 0 0 0 0 0 0 0.4100 1.8900 0.0000 C 0 0 0 0 0 0 -0.4100 2.3700 0.0000 O 0 0 0 0 0 0 2.8700 2.3700 0.0000 C 0 0 0 0 0 0 3.6900 1.8900 0.0000 C 0 0 0 0 0 0 4.5100 2.3700 0.0000 C 0 0 0 0 0 0 2.8700 0.4700 0.0000 S 0 0 0 0 0 0 0.4100 -0.9500 0.0000 O 0 0 0 0 0 0 -1.2300 -1.8900 0.0000 C 0 0 0 0 0 0 -0.4100 -2.3700 0.0000 C 0 0 0 0 0 0 0.4100 -1.8900 0.0000 C 0 0 0 0 0 0 -2.8700 -0.9500 0.0000 C 0 0 0 0 0 0 -3.6900 -0.4700 0.0000 C 0 0 0 0 0 0 -3.6900 0.4700 0.0000 C 0 0 0 0 0 0 -2.8700 0.9500 0.0000 C 0 0 0 0 0 0 -4.5100 0.9500 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 16 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 15 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 2 0 17 18 1 0 18 19 2 0 20 21 2 0 21 22 1 0 22 23 2 0 22 24 1 0 M END > (3790) R880876 > (3790) C17H13BrN2O2S2 > (3790) 421.338500976563 > (3790) > (3790) 48 > (3790) F > (3790) 5 > (3790) MyriaScreenII > (3790) http://myriascreen.com/ > (3790) c1/2c(N(C(C2=C2\SC(N(C2=O)CC=C)=S)=O)CC=C)ccc(c1)Br > (3790) 5-(5-bromo-2-oxo-1-prop-2-enylbenzo[d]azolin-3-ylidene)-3-prop-2-enyl-2-thioxo -1,3-thiazolidin-4-one > (3790) 4 > (3790) 4 > (3790) 4 > (3790) -4.89571285247803 > (3790) 3.95475745201111 > (3790) 2 > (3790) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 -4.4600 2.3400 0.0000 C 0 0 0 0 0 0 -4.4600 1.4000 0.0000 C 0 0 0 0 0 0 -3.6500 0.9400 0.0000 C 0 0 0 0 0 0 -2.8400 1.4000 0.0000 C 0 0 0 0 0 0 -2.8400 2.3400 0.0000 C 0 0 0 0 0 0 -3.6500 2.8100 0.0000 C 0 0 0 0 0 0 -1.2200 2.3400 0.0000 N 0 0 0 0 0 0 -1.2200 1.4000 0.0000 C 0 0 0 0 0 0 -2.0300 0.9400 0.0000 N 0 0 0 0 0 0 -0.4100 0.9400 0.0000 S 0 0 0 0 0 0 0.4100 1.4000 0.0000 C 0 0 0 0 0 0 0.4100 2.3400 0.0000 C 0 0 0 0 0 0 1.2200 2.8100 0.0000 O 0 0 0 0 0 0 1.2200 0.9400 0.0000 C 0 0 0 0 0 0 2.0300 -0.4700 0.0000 C 0 0 0 0 0 0 2.8400 0.0000 0.0000 C 0 0 0 0 0 0 2.8400 0.9400 0.0000 N 0 0 0 0 0 0 2.0300 1.4000 0.0000 C 0 0 0 0 0 0 2.0300 2.3400 0.0000 O 0 0 0 0 0 0 3.6500 1.4000 0.0000 C 0 0 0 0 0 0 3.6500 2.3400 0.0000 C 0 0 0 0 0 0 2.8400 2.8100 0.0000 O 0 0 0 0 0 0 4.4600 2.8100 0.0000 O 0 0 0 0 0 0 3.6500 -0.4700 0.0000 C 0 0 0 0 0 0 3.6500 -1.4000 0.0000 C 0 0 0 0 0 0 2.8400 -1.8700 0.0000 C 0 0 0 0 0 0 2.0300 -1.4000 0.0000 C 0 0 0 0 0 0 2.8400 -2.8100 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 12 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 14 2 0 12 13 2 0 14 15 1 0 14 18 1 0 15 16 2 0 15 27 1 0 16 17 1 0 16 24 1 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 21 22 2 0 21 23 1 0 24 25 2 0 25 26 1 0 26 27 2 0 26 28 1 0 M END > (3791) R882852 > (3791) C19H10BrN3O4S > (3791) 456.276214599609 > (3791) > (3791) 48 > (3791) G > (3791) 5 > (3791) MyriaScreenII > (3791) http://myriascreen.com/ > (3791) c1ccc2c(c1)n1c(n2)s\c(c1=O)=C1\C(N(c2c1cc(cc2)Br)CC(=O)O)=O > (3791) 2-[5-bromo-2-oxo-3-(3-oxo(1,3-thiazolidino[3,2-a]benzimidazol-2-ylidene))benzo [d]azolinyl]acetic acid > (3791) 7 > (3791) 4 > (3791) 3 > (3791) -4.61452102661133 > (3791) 3.16522717475891 > (3791) 4 > (3791) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.8200 0.9300 0.0000 C 0 0 0 0 0 0 -2.8200 0.0000 0.0000 C 0 0 0 0 0 0 -2.0200 -0.4700 0.0000 N 0 0 0 0 0 0 -1.2100 0.0000 0.0000 C 0 0 0 0 0 0 -1.2100 0.9300 0.0000 C 0 0 0 0 0 0 -0.4000 1.4000 0.0000 C 0 0 0 0 0 0 0.4000 0.9300 0.0000 S 0 0 0 0 0 0 1.2100 1.4000 0.0000 C 0 0 0 0 0 0 1.2100 2.3300 0.0000 N 0 0 0 0 0 0 -0.4000 2.3300 0.0000 C 0 0 0 0 0 0 -1.2100 2.8000 0.0000 O 0 0 0 0 0 0 2.0200 2.8000 0.0000 C 0 0 0 0 0 0 2.8200 2.3300 0.0000 C 0 0 0 0 0 0 2.8200 1.4000 0.0000 O 0 0 0 0 0 0 3.6300 0.9300 0.0000 C 0 0 0 0 0 0 4.4400 1.4000 0.0000 C 0 0 0 0 0 0 3.6300 2.8000 0.0000 C 0 0 0 0 0 0 2.0200 0.9300 0.0000 S 0 0 0 0 0 0 -0.4000 -0.4700 0.0000 O 0 0 0 0 0 0 -2.0200 -1.4000 0.0000 C 0 0 0 0 0 0 -1.2100 -1.8600 0.0000 C 0 0 0 0 0 0 -0.4000 -1.4000 0.0000 N 0 0 0 0 0 0 -1.2100 -2.8000 0.0000 O 0 0 0 0 0 0 -3.6300 -0.4700 0.0000 C 0 0 0 0 0 0 -4.4400 0.0000 0.0000 C 0 0 0 0 0 0 -4.4400 0.9300 0.0000 C 0 0 0 0 0 0 -3.6300 1.4000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 20 21 1 0 21 22 1 0 21 23 2 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (3792) R883948 > (3792) C18H17N3O4S2 > (3792) 403.482788085938 > (3792) > (3792) 48 > (3792) H > (3792) 5 > (3792) MyriaScreenII > (3792) http://myriascreen.com/ > (3792) c1/2c(N(C(C2=C2\SC(N(C2=O)CC2OCCC2)=S)=O)CC(N)=O)cccc1 > (3792) 2-{2-oxo-3-[4-oxo-3-(oxolan-2-ylmethyl)-2-thioxo(1,3-thiazolidin-5-ylidene)]be nzo[d]azolinyl}acetamide > (3792) 7 > (3792) 4 > (3792) 4 > (3792) -3.84595060348511 > (3792) 0.712363123893738 > (3792) 4 > (3792) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -2.4600 -0.9500 0.0000 C 0 0 0 0 0 0 -2.4600 -1.8900 0.0000 C 0 0 0 0 0 0 -1.6400 -2.3700 0.0000 N 0 0 0 0 0 0 -0.8200 -1.8900 0.0000 C 0 0 0 0 0 0 -0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 0.8200 -0.9500 0.0000 S 0 0 0 0 0 0 1.6400 -0.4700 0.0000 C 0 0 0 0 0 0 1.6400 0.4700 0.0000 N 0 0 0 0 0 0 0.0000 0.4700 0.0000 C 0 0 0 0 0 0 -0.8200 0.9500 0.0000 O 0 0 0 0 0 0 2.4600 0.9500 0.0000 C 0 0 0 0 0 0 3.2800 0.4700 0.0000 C 0 0 0 0 0 0 4.1000 0.9500 0.0000 C 0 0 0 0 0 0 4.1000 1.8900 0.0000 C 0 0 0 0 0 0 3.2800 2.3700 0.0000 C 0 0 0 0 0 0 2.4600 1.8900 0.0000 C 0 0 0 0 0 0 2.4600 -0.9500 0.0000 S 0 0 0 0 0 0 0.0000 -2.3700 0.0000 O 0 0 0 0 0 0 -3.2800 -2.3700 0.0000 C 0 0 0 0 0 0 -4.1000 -1.8900 0.0000 C 0 0 0 0 0 0 -4.1000 -0.9500 0.0000 C 0 0 0 0 0 0 -3.2800 -0.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (3793) R884006 > (3793) C17H16N2O2S2 > (3793) 344.458312988281 > (3793) > (3793) 48 > (3793) A > (3793) 6 > (3793) MyriaScreenII > (3793) http://myriascreen.com/ > (3793) c1/2c(NC(C2=C2\SC(N(C2=O)C2CCCCC2)=S)=O)cccc1 > (3793) 3-cyclohexyl-5-(2-oxo(1H-benzo[d]azolin-3-ylidene))-2-thioxo-1,3-thiazolidin-4 -one > (3793) 4 > (3793) 4 > (3793) 1 > (3793) -4.53384828567505 > (3793) 3.56825828552246 > (3793) 2 > (3793) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.4700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.4700 -1.1900 0.0000 C 0 0 0 0 0 0 -1.6500 -1.6700 0.0000 N 0 0 0 0 0 0 -0.8200 -1.1900 0.0000 C 0 0 0 0 0 0 -0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8200 -0.2400 0.0000 S 0 0 0 0 0 0 1.6500 0.2400 0.0000 C 0 0 0 0 0 0 1.6500 1.1900 0.0000 N 0 0 0 0 0 0 0.0000 1.1900 0.0000 C 0 0 0 0 0 0 -0.8200 1.6700 0.0000 O 0 0 0 0 0 0 2.4700 1.6700 0.0000 C 0 0 0 0 0 0 3.3000 1.1900 0.0000 C 0 0 0 0 0 0 4.1200 1.6700 0.0000 C 0 0 0 0 0 0 4.1200 2.6200 0.0000 C 0 0 0 0 0 0 3.3000 3.0900 0.0000 C 0 0 0 0 0 0 2.4700 2.6200 0.0000 C 0 0 0 0 0 0 2.4700 -0.2400 0.0000 S 0 0 0 0 0 0 0.0000 -1.6700 0.0000 O 0 0 0 0 0 0 -1.6500 -2.6200 0.0000 C 0 0 0 0 0 0 -0.8200 -3.0900 0.0000 C 0 0 0 0 0 0 0.0000 -2.6200 0.0000 C 0 0 0 0 0 0 -3.3000 -1.6700 0.0000 C 0 0 0 0 0 0 -4.1200 -1.1900 0.0000 C 0 0 0 0 0 0 -4.1200 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3000 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 20 21 1 0 21 22 2 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (3794) R884030 > (3794) C20H20N2O2S2 > (3794) 384.523071289063 > (3794) > (3794) 48 > (3794) B > (3794) 6 > (3794) MyriaScreenII > (3794) http://myriascreen.com/ > (3794) c1/2c(N(C(C2=C2\SC(N(C2=O)C2CCCCC2)=S)=O)CC=C)cccc1 > (3794) 3-cyclohexyl-5-(2-oxo-1-prop-2-enylbenzo[d]azolin-3-ylidene)-2-thioxo-1,3-thia zolidin-4-one > (3794) 4 > (3794) 4 > (3794) 3 > (3794) -5.26941776275635 > (3794) 4.82275819778442 > (3794) 2 > (3794) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -2.4600 0.2400 0.0000 C 0 0 0 0 0 0 -2.4600 -0.7100 0.0000 C 0 0 0 0 0 0 -1.6400 -1.1800 0.0000 N 0 0 0 0 0 0 -0.8200 -0.7100 0.0000 C 0 0 0 0 0 0 -0.8200 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.7100 0.0000 C 0 0 0 0 0 0 0.8200 0.2400 0.0000 S 0 0 0 0 0 0 1.6400 0.7100 0.0000 C 0 0 0 0 0 0 1.6400 1.6600 0.0000 N 0 0 0 0 0 0 0.0000 1.6600 0.0000 C 0 0 0 0 0 0 -0.8200 2.1300 0.0000 O 0 0 0 0 0 0 2.4600 0.2400 0.0000 N 0 0 0 0 0 0 2.4600 -0.7100 0.0000 C 0 0 0 0 0 0 3.2800 -1.1800 0.0000 C 0 0 0 0 0 0 4.1000 -0.7100 0.0000 O 0 0 0 0 0 0 4.1000 0.2400 0.0000 C 0 0 0 0 0 0 3.2800 0.7100 0.0000 C 0 0 0 0 0 0 0.0000 -1.1800 0.0000 O 0 0 0 0 0 0 -1.6400 -2.1300 0.0000 C 0 0 0 0 0 0 -3.2800 -1.1800 0.0000 C 0 0 0 0 0 0 -4.1000 -0.7100 0.0000 C 0 0 0 0 0 0 -4.1000 0.2400 0.0000 C 0 0 0 0 0 0 -3.2800 0.7100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (3795) R884294 > (3795) C16H15N3O3S > (3795) 329.379516601563 > (3795) > (3795) 48 > (3795) C > (3795) 6 > (3795) MyriaScreenII > (3795) http://myriascreen.com/ > (3795) c1/2c(N(C(C2=C2\SC(=NC2=O)N2CCOCC2)=O)C)cccc1 > (3795) 5-(1-methyl-2-oxobenzo[d]azolin-3-ylidene)-2-morpholin-4-yl-1,3-thiazolin-4-on e > (3795) 6 > (3795) 4 > (3795) 0 > (3795) -4.4669771194458 > (3795) 3.27410173416138 > (3795) 3 > (3795) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.0400 0.2300 0.0000 C 0 0 0 0 0 0 -2.0400 -0.7100 0.0000 C 0 0 0 0 0 0 -1.2200 -1.1800 0.0000 N 0 0 0 0 0 0 -0.4100 -0.7100 0.0000 C 0 0 0 0 0 0 -0.4100 0.2300 0.0000 C 0 0 0 0 0 0 0.4100 0.7100 0.0000 C 0 0 0 0 0 0 1.2200 0.2300 0.0000 S 0 0 0 0 0 0 2.0400 0.7100 0.0000 C 0 0 0 0 0 0 2.0400 1.6500 0.0000 N 0 0 0 0 0 0 0.4100 1.6500 0.0000 C 0 0 0 0 0 0 -0.4100 2.1200 0.0000 O 0 0 0 0 0 0 2.8600 2.1200 0.0000 C 0 0 0 0 0 0 3.6700 1.6500 0.0000 C 0 0 0 0 0 0 4.4900 2.1200 0.0000 C 0 0 0 0 0 0 2.8600 0.2300 0.0000 S 0 0 0 0 0 0 0.4100 -1.1800 0.0000 O 0 0 0 0 0 0 -1.2200 -2.1200 0.0000 C 0 0 0 0 0 0 -2.8600 -1.1800 0.0000 C 0 0 0 0 0 0 -3.6700 -0.7100 0.0000 C 0 0 0 0 0 0 -3.6700 0.2300 0.0000 C 0 0 0 0 0 0 -2.8600 0.7100 0.0000 C 0 0 0 0 0 0 -4.4900 0.7100 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 16 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 15 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 M END > (3796) R884391 > (3796) C15H11BrN2O2S2 > (3796) 395.300628662109 > (3796) > (3796) 48 > (3796) D > (3796) 6 > (3796) MyriaScreenII > (3796) http://myriascreen.com/ > (3796) c1/2c(N(C(C2=C2\SC(N(C2=O)CC=C)=S)=O)C)ccc(c1)Br > (3796) 5-(5-bromo-1-methyl-2-oxobenzo[d]azolin-3-ylidene)-3-prop-2-enyl-2-thioxo-1,3- thiazolidin-4-one > (3796) 4 > (3796) 4 > (3796) 2 > (3796) -4.50381231307983 > (3796) 3.15510654449463 > (3796) 2 > (3796) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.4600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.4600 -1.1800 0.0000 C 0 0 0 0 0 0 -1.6400 -1.6600 0.0000 N 0 0 0 0 0 0 -0.8200 -1.1800 0.0000 C 0 0 0 0 0 0 -0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8200 -0.2400 0.0000 S 0 0 0 0 0 0 1.6400 0.2400 0.0000 C 0 0 0 0 0 0 1.6400 1.1800 0.0000 N 0 0 0 0 0 0 0.0000 1.1800 0.0000 C 0 0 0 0 0 0 -0.8200 1.6600 0.0000 O 0 0 0 0 0 0 2.4600 1.6600 0.0000 C 0 0 0 0 0 0 3.2800 1.1800 0.0000 C 0 0 0 0 0 0 4.1000 1.6600 0.0000 C 0 0 0 0 0 0 4.9200 1.1800 0.0000 O 0 0 0 0 0 0 4.1000 2.6000 0.0000 O 0 0 0 0 0 0 2.4600 -0.2400 0.0000 S 0 0 0 0 0 0 0.0000 -1.6600 0.0000 O 0 0 0 0 0 0 -1.6400 -2.6000 0.0000 C 0 0 0 0 0 0 -3.2800 -1.6600 0.0000 C 0 0 0 0 0 0 -4.1000 -1.1800 0.0000 C 0 0 0 0 0 0 -4.1000 -0.2400 0.0000 C 0 0 0 0 0 0 -3.2800 0.2400 0.0000 C 0 0 0 0 0 0 -4.9200 0.2400 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 20 21 2 0 21 22 1 0 22 23 2 0 22 24 1 0 M END > (3797) R884405 > (3797) C15H11BrN2O4S2 > (3797) 427.299407958984 > (3797) > (3797) 48 > (3797) E > (3797) 6 > (3797) MyriaScreenII > (3797) http://myriascreen.com/ > (3797) c1/2c(N(C(C2=C2\SC(N(C2=O)CCC(O)=O)=S)=O)C)ccc(c1)Br > (3797) 3-[5-(5-bromo-1-methyl-2-oxobenzo[d]azolin-3-ylidene)-4-oxo-2-thioxo-1,3-thiaz olidin-3-yl]propanoic acid > (3797) 6 > (3797) 4 > (3797) 4 > (3797) -4.08739042282104 > (3797) 1.95674526691437 > (3797) 4 > (3797) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -2.4100 0.2300 0.0000 C 0 0 0 0 0 0 -2.4100 -0.7000 0.0000 C 0 0 0 0 0 0 -1.6100 -1.1600 0.0000 N 0 0 0 0 0 0 -0.8000 -0.7000 0.0000 C 0 0 0 0 0 0 -0.8000 0.2300 0.0000 C 0 0 0 0 0 0 0.0000 0.6900 0.0000 C 0 0 0 0 0 0 0.8000 0.2300 0.0000 S 0 0 0 0 0 0 1.6100 0.6900 0.0000 C 0 0 0 0 0 0 1.6100 1.6200 0.0000 N 0 0 0 0 0 0 0.0000 1.6200 0.0000 C 0 0 0 0 0 0 -0.8000 2.0900 0.0000 O 0 0 0 0 0 0 2.4100 2.0900 0.0000 C 0 0 0 0 0 0 3.2100 1.6200 0.0000 C 0 0 0 0 0 0 3.2100 0.6900 0.0000 O 0 0 0 0 0 0 4.0200 0.2300 0.0000 C 0 0 0 0 0 0 4.8200 0.6900 0.0000 C 0 0 0 0 0 0 4.0200 2.0900 0.0000 C 0 0 0 0 0 0 2.4100 0.2300 0.0000 S 0 0 0 0 0 0 0.0000 -1.1600 0.0000 O 0 0 0 0 0 0 -1.6100 -2.0900 0.0000 C 0 0 0 0 0 0 -3.2100 -1.1600 0.0000 C 0 0 0 0 0 0 -4.0200 -0.7000 0.0000 C 0 0 0 0 0 0 -4.0200 0.2300 0.0000 C 0 0 0 0 0 0 -3.2100 0.6900 0.0000 C 0 0 0 0 0 0 -4.8200 0.6900 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 M END > (3798) R884421 > (3798) C17H11BrN2O3S2 > (3798) 435.322021484375 > (3798) > (3798) 48 > (3798) F > (3798) 6 > (3798) MyriaScreenII > (3798) http://myriascreen.com/ > (3798) c1/2c(N(C(C2=C2\SC(N(C2=O)Cc2occc2)=S)=O)C)ccc(c1)Br > (3798) 5-(5-bromo-1-methyl-2-oxobenzo[d]azolin-3-ylidene)-3-(2-furylmethyl)-2-thioxo- 1,3-thiazolidin-4-one > (3798) 5 > (3798) 4 > (3798) 2 > (3798) -4.77667903900146 > (3798) 3.55874371528625 > (3798) 3 > (3798) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.4500 0.2400 0.0000 C 0 0 0 0 0 0 -2.4500 -0.7100 0.0000 C 0 0 0 0 0 0 -1.6400 -1.1800 0.0000 N 0 0 0 0 0 0 -0.8200 -0.7100 0.0000 C 0 0 0 0 0 0 -0.8200 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.7100 0.0000 C 0 0 0 0 0 0 0.8200 0.2400 0.0000 S 0 0 0 0 0 0 1.6400 0.7100 0.0000 C 0 0 0 0 0 0 1.6400 1.6500 0.0000 N 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 -0.8200 2.1300 0.0000 O 0 0 0 0 0 0 2.4500 2.1300 0.0000 C 0 0 0 0 0 0 3.2700 1.6500 0.0000 C 0 0 0 0 0 0 4.0900 2.1300 0.0000 O 0 0 0 0 0 0 4.9100 1.6500 0.0000 C 0 0 0 0 0 0 2.4500 0.2400 0.0000 S 0 0 0 0 0 0 0.0000 -1.1800 0.0000 O 0 0 0 0 0 0 -1.6400 -2.1300 0.0000 C 0 0 0 0 0 0 -3.2700 -1.1800 0.0000 C 0 0 0 0 0 0 -4.0900 -0.7100 0.0000 C 0 0 0 0 0 0 -4.0900 0.2400 0.0000 C 0 0 0 0 0 0 -3.2700 0.7100 0.0000 C 0 0 0 0 0 0 -4.9100 0.7100 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 17 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 14 15 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 M END > (3799) R884448 > (3799) C15H13BrN2O3S2 > (3799) 413.315887451172 > (3799) > (3799) 48 > (3799) G > (3799) 6 > (3799) MyriaScreenII > (3799) http://myriascreen.com/ > (3799) c1/2c(N(C(C2=C2\SC(N(C2=O)CCOC)=S)=O)C)ccc(c1)Br > (3799) 5-(5-bromo-1-methyl-2-oxobenzo[d]azolin-3-ylidene)-3-(2-methoxyethyl)-2-thioxo -1,3-thiazolidin-4-one > (3799) 5 > (3799) 4 > (3799) 3 > (3799) -4.22252178192139 > (3799) 1.99718225002289 > (3799) 3 > (3799) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.0000 0.9500 0.0000 N 0 0 0 0 0 0 -0.8200 0.4800 0.0000 C 0 0 0 0 0 0 -1.6500 0.9500 0.0000 C 0 0 0 0 0 0 -2.4700 0.4800 0.0000 S 0 0 0 0 0 0 -3.3000 0.9500 0.0000 C 0 0 0 0 0 0 -3.3000 1.9100 0.0000 N 0 0 0 0 0 0 -4.9500 1.9100 0.0000 N 0 0 0 0 0 0 -4.9500 0.9500 0.0000 C 0 0 0 0 0 0 -4.1200 0.4800 0.0000 S 0 0 0 0 0 0 -5.7700 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 O 0 0 0 0 0 0 0.8200 0.4700 0.0000 C 0 0 0 0 0 0 0.8200 -0.4800 0.0000 C 0 0 0 0 0 0 1.6500 -0.9500 0.0000 C 0 0 0 0 0 0 2.4700 -0.4800 0.0000 C 0 0 0 0 0 0 2.4700 0.4700 0.0000 C 0 0 0 0 0 0 1.6500 0.9500 0.0000 C 0 0 0 0 0 0 3.3000 0.9500 0.0000 O 0 0 0 0 0 0 4.1200 0.4700 0.0000 C 0 0 0 0 0 0 4.1200 -0.4800 0.0000 C 0 0 0 0 0 0 4.9500 -0.9500 0.0000 C 0 0 0 0 0 0 5.7700 -0.4800 0.0000 C 0 0 0 0 0 0 5.7700 0.4700 0.0000 C 0 0 0 0 0 0 4.9500 0.9500 0.0000 C 0 0 0 0 0 0 0.0000 -0.9500 0.0000 O 0 0 0 0 0 0 0.0000 -1.9100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 12 13 1 0 12 17 2 0 13 14 2 0 13 25 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 25 26 1 0 M END > (3800) R891029 > (3800) C18H15N3O3S2 > (3800) 385.467529296875 > (3800) > (3800) 48 > (3800) H > (3800) 6 > (3800) MyriaScreenII > (3800) http://myriascreen.com/ > (3800) N(C(CSc1nnc(s1)C)=O)c1c(cc2c(c1)oc1c2cccc1)OC > (3800) N-(2-methoxybenzo[d]benzo[3,4-b]furan-3-yl)-2-(5-methyl(1,3,4-thiadiazol-2-ylt hio))acetamide > (3800) 6 > (3800) 4 > (3800) 4 > (3800) -5.05330085754395 > (3800) 4.64352130889893 > (3800) 3 > (3800) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -0.4100 -0.7800 0.0000 C 0 0 0 0 0 0 -0.7700 0.1600 0.0000 C 0 0 0 0 0 0 -1.7700 0.1100 0.0000 C 0 0 0 0 0 0 -2.0300 -0.8600 0.0000 C 0 0 0 0 0 0 -1.1900 -1.4000 0.0000 N 0 0 0 0 0 0 -1.1400 -2.4000 0.0000 C 0 0 0 0 0 0 -1.9800 -2.9400 0.0000 C 0 0 0 0 0 0 -1.9300 -3.9400 0.0000 C 0 0 0 0 0 0 -1.0400 -4.3900 0.0000 C 0 0 0 0 0 0 -0.2000 -3.8500 0.0000 C 0 0 0 0 0 0 -0.2500 -2.8500 0.0000 C 0 0 0 0 0 0 0.6900 -4.3000 0.0000 Cl 0 0 0 0 0 0 -2.9600 -1.2200 0.0000 C 0 0 0 0 0 0 -0.2200 0.9900 0.0000 C 0 0 0 0 0 0 0.7800 0.9400 0.0000 O 0 0 0 0 0 0 -0.6700 1.8900 0.0000 C 0 0 0 0 0 0 -0.1200 2.7300 0.0000 N 0 0 0 0 0 0 0.8800 2.6700 0.0000 C 0 0 0 0 0 0 1.3200 1.7700 0.0000 C 0 0 0 0 0 0 2.3200 1.7200 0.0000 C 0 0 0 0 0 0 2.8700 2.5500 0.0000 C 0 0 0 0 0 0 2.4200 3.4500 0.0000 C 0 0 0 0 0 0 1.4200 3.5000 0.0000 C 0 0 0 0 0 0 0.9700 4.3900 0.0000 C 0 0 0 0 0 0 2.9600 4.2900 0.0000 F 0 0 0 0 0 0 -1.6700 1.9500 0.0000 O 0 0 0 0 0 0 0.5500 -1.0400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 27 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 13 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 26 2 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 25 1 0 23 24 1 0 M END > (3801) ST087960 > (3801) C21H18ClFN2O2 > (3801) 384.837310791016 > (3801) > (3801) 48 > (3801) A > (3801) 7 > (3801) MyriaScreenII > (3801) http://myriascreen.com/ > (3801) c1(n(c2cc(Cl)ccc2)c(C)cc1C(=O)C(Nc1cccc(c1C)F)=O)C > (3801) 2-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-fluoro-2-methylphenyl)-2-o xoacetamide > (3801) 4 > (3801) 4 > (3801) 2 > (3801) -5.3613543510437 > (3801) 5.78305101394653 > (3801) 2 > (3801) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -5.0600 -1.1000 0.0000 C 0 0 0 0 0 0 -5.0600 -2.1000 0.0000 C 0 0 0 0 0 0 -4.1900 -2.6000 0.0000 C 0 0 0 0 0 0 -3.3300 -2.1000 0.0000 C 0 0 0 0 0 0 -3.3300 -1.1000 0.0000 C 0 0 0 0 0 0 -4.2000 -0.6000 0.0000 C 0 0 0 0 0 0 -2.3700 -0.7800 0.0000 C 0 0 0 0 0 0 -1.7800 -1.6000 0.0000 C 0 0 0 0 0 0 -2.3700 -2.4100 0.0000 N 0 0 0 0 0 0 -2.0600 0.1700 0.0000 C 0 0 0 0 0 0 -2.7300 0.9100 0.0000 O 0 0 0 0 0 0 -1.0900 0.3800 0.0000 N 0 0 0 0 0 0 -0.4200 -0.3600 0.0000 C 0 0 0 0 0 0 0.5500 -0.1500 0.0000 C 0 0 0 0 0 0 0.8600 0.8000 0.0000 N 0 0 0 0 0 0 0.1800 1.5400 0.0000 C 0 0 0 0 0 0 -0.8000 1.3300 0.0000 C 0 0 0 0 0 0 1.8300 1.0100 0.0000 C 0 0 0 0 0 0 2.5000 0.2700 0.0000 C 0 0 0 0 0 0 3.4800 0.4800 0.0000 C 0 0 0 0 0 0 3.7800 1.4400 0.0000 C 0 0 0 0 0 0 3.1000 2.1800 0.0000 C 0 0 0 0 0 0 2.1300 1.9600 0.0000 C 0 0 0 0 0 0 4.7600 1.6500 0.0000 O 0 0 0 0 0 0 5.0600 2.6000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 18 1 0 16 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 1 0 M END > (3802) ST087979 > (3802) C20H21N3O2 > (3802) 335.40576171875 > (3802) > (3802) 48 > (3802) B > (3802) 7 > (3802) MyriaScreenII > (3802) http://myriascreen.com/ > (3802) c1ccc2[nH]cc(c2c1)C(N1CCN(CC1)c1ccc(cc1)OC)=O > (3802) indol-3-yl 4-(4-methoxyphenyl)piperazinyl ketone > (3802) 5 > (3802) 4 > (3802) 1 > (3802) -4.7231068611145 > (3802) 3.65835976600647 > (3802) 2 > (3802) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 11 0 0 0 0 0 0 0 0999 V2000 -1.6400 -1.0000 0.0000 C 0 0 0 0 0 0 -1.6400 0.0000 0.0000 N 0 0 0 0 0 0 -0.7700 0.5000 0.0000 C 0 0 0 0 0 0 0.1000 0.0000 0.0000 C 0 0 0 0 0 0 0.1000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.7700 -1.5000 0.0000 N 0 0 0 0 0 0 1.0500 -1.3100 0.0000 N 0 0 0 0 0 0 1.6400 -0.5000 0.0000 N 0 0 0 0 0 0 1.0500 0.3100 0.0000 N 0 0 0 0 0 0 -0.7700 1.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 M END > (3803) ST088016 > (3803) C4H4N6 > (3803) 136.116195678711 > (3803) > (3803) 48 > (3803) C > (3803) 7 > (3803) MyriaScreenII > (3803) http://myriascreen.com/ > (3803) c1nc2c(c(n1)N)nn[nH]2 > (3803) 3H-1,2,3-triazolino[5,4-d]pyrimidine-7-ylamine > (3803) 6 > (3803) 4 > (3803) 0 > (3803) -1.92875945568085 > (3803) -1.31044363975525 > (3803) 0 > (3803) 3 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 0.7500 -5.2300 0.0000 C 0 0 0 0 0 0 0.7500 -4.2300 0.0000 N 0 0 0 0 0 0 -0.0600 -3.6500 0.0000 C 0 0 0 0 0 0 0.2500 -2.6900 0.0000 C 0 0 0 0 0 0 1.2500 -2.6900 0.0000 C 0 0 0 0 0 0 1.7500 -1.8300 0.0000 C 0 0 0 0 0 0 1.2500 -0.9600 0.0000 N 0 0 0 0 0 0 0.2500 -0.9600 0.0000 C 0 0 0 0 0 0 -0.2500 -0.1000 0.0000 C 0 0 0 0 0 0 0.2500 0.7700 0.0000 N 0 0 0 0 0 0 1.2500 0.7700 0.0000 C 0 0 0 0 0 0 1.7500 -0.1000 0.0000 C 0 0 0 0 0 0 -0.2500 1.6400 0.0000 C 0 0 0 0 0 0 0.2500 2.5000 0.0000 C 0 0 0 0 0 0 -0.2500 3.3700 0.0000 C 0 0 0 0 0 0 -1.2500 3.3700 0.0000 C 0 0 0 0 0 0 -1.7500 4.2300 0.0000 C 0 0 0 0 0 0 -2.7500 4.2300 0.0000 F 0 0 0 0 0 0 -1.2500 5.1000 0.0000 F 0 0 0 0 0 0 -1.7500 5.2300 0.0000 F 0 0 0 0 0 0 -1.7500 2.5000 0.0000 C 0 0 0 0 0 0 -1.2500 1.6400 0.0000 C 0 0 0 0 0 0 1.2500 2.5000 0.0000 N 0 0 0 0 0 0 1.7500 3.3700 0.0000 O 0 0 0 0 0 0 1.7500 1.6400 0.0000 O 0 0 0 0 0 0 2.7500 -1.8300 0.0000 O 0 0 0 0 0 0 1.5600 -3.6500 0.0000 N 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 27 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 27 2 0 6 7 1 0 6 26 2 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 2 0 13 22 1 0 14 15 1 0 14 23 1 0 15 16 2 0 16 17 1 0 16 21 1 0 17 18 1 0 17 19 1 0 17 20 1 0 21 22 2 0 23 24 1 0 23 25 2 0 M CHG 2 23 1 24 -1 M END > (3804) ST088023 > (3804) C16H16F3N5O3 > (3804) 383.330139160156 > (3804) > (3804) 48 > (3804) D > (3804) 7 > (3804) MyriaScreenII > (3804) http://myriascreen.com/ > (3804) Cn1ccc(n1)C(N1CCN(CC1)c1ccc(cc1[N+]([O-])=O)C(F)(F)F)=O > (3804) 1-methylpyrazol-3-yl 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazinyl ketone > (3804) 8 > (3804) 4 > (3804) 1 > (3804) -4.60166645050049 > (3804) 3.64694213867188 > (3804) 3 > (3804) 0 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.7700 0.0000 C 0 0 0 0 0 0 -0.3400 -0.1000 0.0000 C 0 0 0 0 0 0 -0.6500 -1.0500 0.0000 C 0 0 0 0 0 0 0.1600 -1.6400 0.0000 N 0 0 0 0 0 0 0.9700 -1.0500 0.0000 C 0 0 0 0 0 0 0.6600 -0.1000 0.0000 N 0 0 0 0 0 0 1.8400 -1.5500 0.0000 O 0 0 0 0 0 0 -1.8400 0.7700 0.0000 O 0 0 0 0 0 0 -0.3400 1.6400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 9 2 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 2 0 M END > (3805) ST088034 > (3805) C4H4N2O3 > (3805) 128.087432861328 > (3805) > (3805) 48 > (3805) E > (3805) 7 > (3805) MyriaScreenII > (3805) http://myriascreen.com/ > (3805) C(O)(=O)c1c[nH]c([nH]1)=O > (3805) 2-oxo-4-imidazoline-4-carboxylic acid > (3805) 5 > (3805) 4 > (3805) 2 > (3805) -1.86296391487122 > (3805) -0.730712413787842 > (3805) 3 > (3805) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.2000 -3.7800 0.0000 C 0 0 0 0 0 0 -1.0900 -2.7800 0.0000 C 0 0 0 0 0 0 -0.1700 -2.3800 0.0000 O 0 0 0 0 0 0 -1.8900 -2.1900 0.0000 N 0 0 0 0 0 0 -1.7800 -1.1900 0.0000 C 0 0 0 0 0 0 -2.5800 -0.6000 0.0000 C 0 0 0 0 0 0 -2.4700 0.4000 0.0000 C 0 0 0 0 0 0 -1.5500 0.7900 0.0000 C 0 0 0 0 0 0 -0.7500 0.2000 0.0000 C 0 0 0 0 0 0 -0.8600 -0.7900 0.0000 C 0 0 0 0 0 0 -1.4300 1.7900 0.0000 N 0 0 0 0 0 0 -2.2400 2.3800 0.0000 C 0 0 0 0 0 0 -2.1200 3.3800 0.0000 C 0 0 0 0 0 0 -1.2000 3.7700 0.0000 O 0 0 0 0 0 0 -0.4000 3.1800 0.0000 C 0 0 0 0 0 0 -0.5200 2.1900 0.0000 C 0 0 0 0 0 0 -2.1200 -4.1700 0.0000 C 0 0 0 0 0 0 -2.2400 -5.1700 0.0000 N 0 0 0 0 0 0 -1.4300 -5.7600 0.0000 C 0 0 0 0 0 0 -0.5200 -5.3600 0.0000 C 0 0 0 0 0 0 -0.4000 -4.3700 0.0000 C 0 0 0 0 0 0 -1.5500 -6.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 21 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 22 2 0 20 21 2 0 M END > (3806) ST088086 > (3806) C16H17N3O3 > (3806) 299.329406738281 > (3806) > (3806) 48 > (3806) F > (3806) 7 > (3806) MyriaScreenII > (3806) http://myriascreen.com/ > (3806) c1(C(Nc2ccc(N3CCOCC3)cc2)=O)c[nH]c(cc1)=O > (3806) N-(4-morpholin-4-ylphenyl)(6-oxo(3-hydropyridyl))carboxamide > (3806) 6 > (3806) 4 > (3806) 1 > (3806) -3.69153356552124 > (3806) 1.60073959827423 > (3806) 3 > (3806) 2 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 -0.3500 -0.7700 0.0000 N 0 0 0 0 0 0 -1.3500 -0.7700 0.0000 N 0 0 0 0 0 0 -1.6500 0.1800 0.0000 C 0 0 0 0 0 0 -0.8500 0.7700 0.0000 C 0 0 0 0 0 0 -0.0500 0.1800 0.0000 C 0 0 0 0 0 0 0.9100 0.4900 0.0000 C 0 0 0 0 0 0 1.6500 -0.1800 0.0000 N 0 0 0 0 0 0 2.6100 0.1200 0.0000 C 0 0 0 0 0 0 -2.6100 0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 M END > (3807) ST088216 > (3807) C6H11N3 > (3807) 125.173561096191 > (3807) 2 HCl > (3807) 48 > (3807) G > (3807) 7 > (3807) MyriaScreenII > (3807) http://myriascreen.com/ > (3807) n1[nH]c(C)cc1CNC > (3807) methyl[(5-methylpyrazol-3-yl)methyl]amine > (3807) 3 > (3807) 4 > (3807) 2 > (3807) -2.4037709236145 > (3807) 0.238318905234337 > (3807) 0 > (3807) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.2700 0.0000 0.0000 C 0 0 0 0 0 0 -1.2700 -1.0100 0.0000 C 0 0 0 0 0 0 -0.4000 -1.5100 0.0000 N 0 0 0 0 0 0 0.4800 -1.0100 0.0000 C 0 0 0 0 0 0 0.4800 0.0000 0.0000 C 0 0 0 0 0 0 -0.4000 0.5000 0.0000 C 0 0 0 0 0 0 -0.4000 1.5100 0.0000 O 0 0 0 0 0 0 1.3400 0.4900 0.0000 C 0 0 0 0 0 0 2.2000 0.0000 0.0000 C 0 0 0 0 0 0 3.0500 0.5000 0.0000 C 0 0 0 0 0 0 3.8600 -0.0300 0.0000 O 0 0 0 0 0 0 3.0500 1.5200 0.0000 O 0 0 0 0 0 0 1.3500 -1.5200 0.0000 C 0 0 0 0 0 0 -2.1200 -1.5100 0.0000 C 0 0 0 0 0 0 -2.9900 -1.0100 0.0000 C 0 0 0 0 0 0 -2.9900 0.0000 0.0000 C 0 0 0 0 0 0 -2.1200 0.5000 0.0000 C 0 0 0 0 0 0 -3.8600 0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 13 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 M END > (3808) ST088219 > (3808) C14H15NO3 > (3808) 245.278045654297 > (3808) > (3808) 48 > (3808) H > (3808) 7 > (3808) MyriaScreenII > (3808) http://myriascreen.com/ > (3808) c12c(nc(C)c(c1O)CCC(O)=O)ccc(c2)C > (3808) 3-(4-hydroxy-2,6-dimethyl-3-quinolyl)propanoic acid > (3808) 4 > (3808) 4 > (3808) 5 > (3808) -3.76874351501465 > (3808) 2.90939283370972 > (3808) 3 > (3808) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.3900 1.5500 0.0000 C 0 0 0 0 0 0 -2.3000 1.5400 0.0000 C 0 0 0 0 0 0 -2.7400 0.7300 0.0000 C 0 0 0 0 0 0 -2.2800 -0.0300 0.0000 O 0 0 0 0 0 0 -1.3500 -0.0300 0.0000 C 0 0 0 0 0 0 -0.8900 -0.8000 0.0000 C 0 0 0 0 0 0 0.0100 -0.8000 0.0000 O 0 0 0 0 0 0 0.4800 -1.5700 0.0000 C 0 0 0 0 0 0 1.4000 -1.5600 0.0000 C 0 0 0 0 0 0 1.8700 -2.3300 0.0000 C 0 0 0 0 0 0 1.4300 -3.1300 0.0000 C 0 0 0 0 0 0 0.5100 -3.1600 0.0000 C 0 0 0 0 0 0 0.0400 -2.3800 0.0000 C 0 0 0 0 0 0 -3.6600 0.7300 0.0000 C 0 0 0 0 0 0 -4.1400 1.5200 0.0000 C 0 0 0 0 0 0 -3.6800 2.3100 0.0000 C 0 0 0 0 0 0 -2.7800 2.3300 0.0000 C 0 0 0 0 0 0 -0.9400 2.3500 0.0000 N 0 0 0 0 0 0 2.3100 2.3500 0.0000 C 0 0 0 0 0 0 2.7800 1.5700 0.0000 C 0 0 0 0 0 0 3.6900 1.5700 0.0000 C 0 0 0 0 0 0 4.1400 2.3700 0.0000 C 0 0 0 0 0 0 3.6900 3.1600 0.0000 C 0 0 0 0 0 0 2.7600 3.1400 0.0000 C 0 0 0 0 0 0 -0.9400 0.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 25 2 0 2 3 1 0 2 17 2 0 3 4 1 0 3 14 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (3809) ST088235 > (3809) C21H25NO3 > (3809) 339.434448242188 > (3809) > (3809) 48 > (3809) A > (3809) 8 > (3809) MyriaScreenII > (3809) http://myriascreen.com/ > (3809) C(c1c(OCCOc2ccccc2)cccc1)(NC1CCCCC1)=O > (3809) N-cyclohexyl[2-(2-phenoxyethoxy)phenyl]carboxamide > (3809) 4 > (3809) 4 > (3809) 6 > (3809) -5.33121204376221 > (3809) 5.94076299667358 > (3809) 3 > (3809) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -1.4000 -0.3000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.3800 0.0000 N 0 0 0 0 0 0 -0.0300 0.5700 0.0000 C 0 0 0 0 0 0 -0.7800 1.2100 0.0000 N 0 0 0 0 0 0 -1.6200 0.6800 0.0000 N 0 0 0 0 0 0 0.9500 0.7900 0.0000 S 0 0 0 0 0 0 1.6500 0.0600 0.0000 C 0 0 0 0 0 0 2.6000 0.2900 0.0000 C 0 0 0 0 0 0 2.9100 1.2400 0.0000 C 0 0 0 0 0 0 3.8900 1.4600 0.0000 C 0 0 0 0 0 0 4.5400 0.7100 0.0000 C 0 0 0 0 0 0 4.2600 -0.2700 0.0000 C 0 0 0 0 0 0 3.2800 -0.4700 0.0000 C 0 0 0 0 0 0 5.4900 0.9300 0.0000 F 0 0 0 0 0 0 4.1700 2.4200 0.0000 C 0 0 0 0 0 0 3.4900 3.1600 0.0000 C 0 0 0 0 0 0 2.5300 2.9300 0.0000 C 0 0 0 0 0 0 2.2400 1.9700 0.0000 C 0 0 0 0 0 0 -0.0300 -1.3100 0.0000 C 0 0 0 0 0 0 -0.6400 -2.0900 0.0000 C 0 0 0 0 0 0 -0.2800 -3.0200 0.0000 C 0 0 0 0 0 0 0.7300 -3.1600 0.0000 C 0 0 0 0 0 0 1.3400 -2.3700 0.0000 C 0 0 0 0 0 0 0.9500 -1.4500 0.0000 C 0 0 0 0 0 0 -2.0400 -1.0600 0.0000 C 0 0 0 0 0 0 -3.0200 -0.8600 0.0000 N 0 0 0 0 0 0 -3.5600 -0.0200 0.0000 N 0 0 0 0 0 0 -4.5400 -0.3000 0.0000 C 0 0 0 0 0 0 -4.5900 -1.2300 0.0000 C 0 0 0 0 0 0 -3.6700 -1.6200 0.0000 C 0 0 0 0 0 0 -3.4400 -2.6000 0.0000 C 0 0 0 0 0 0 -5.4900 -1.7300 0.0000 Br 0 0 0 0 0 0 -5.3800 0.3200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 25 1 0 2 3 1 0 2 19 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 9 18 1 0 10 11 1 0 10 15 1 0 11 12 2 0 11 14 1 0 12 13 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 25 26 1 0 26 27 1 0 26 30 1 0 27 28 2 0 28 29 1 0 28 33 1 0 29 30 2 0 29 32 1 0 30 31 1 0 M END > (3810) ST088241 > (3810) C25H21BrFN5S > (3810) 522.44384765625 > (3810) > (3810) 48 > (3810) B > (3810) 8 > (3810) MyriaScreenII > (3810) http://myriascreen.com/ > (3810) c1(n(c(SCc2c3c(cccc3)c(cc2)F)nn1)c1ccccc1)Cn1nc(C)c(c1C)Br > (3810) 3-[(4-bromo-3,5-dimethylpyrazolyl)methyl]-5-[(4-fluoronaphthyl)methylthio]-4-p henyl-1,2,4-triazole > (3810) 5 > (3810) 2 > (3810) 5 > (3810) -6.71845769882202 > (3810) 8.11374473571777 > (3810) 0 > (3810) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 3.4700 -0.1200 0.0000 C 0 0 0 0 0 0 2.4700 -0.2600 0.0000 C 0 0 0 0 0 0 1.8700 0.5300 0.0000 O 0 0 0 0 0 0 0.8800 0.4000 0.0000 C 0 0 0 0 0 0 0.5100 -0.5300 0.0000 C 0 0 0 0 0 0 -0.4900 -0.6900 0.0000 C 0 0 0 0 0 0 -1.1100 0.1200 0.0000 C 0 0 0 0 0 0 -2.1000 -0.0300 0.0000 C 0 0 0 0 0 0 -2.7200 0.7400 0.0000 C 0 0 0 0 0 0 -3.7100 0.6100 0.0000 C 0 0 0 0 0 0 -4.0800 -0.3400 0.0000 C 0 0 0 0 0 0 -3.4600 -1.1200 0.0000 C 0 0 0 0 0 0 -2.4700 -0.9600 0.0000 C 0 0 0 0 0 0 -0.7300 1.0400 0.0000 C 0 0 0 0 0 0 0.2500 1.1700 0.0000 C 0 0 0 0 0 0 2.1000 -1.1700 0.0000 C 0 0 0 0 0 0 3.8400 0.8000 0.0000 O 0 0 0 0 0 0 4.0800 -0.9200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 18 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 M END > (3811) ST088242 > (3811) C15H14O3 > (3811) 242.274353027344 > (3811) > (3811) 48 > (3811) C > (3811) 8 > (3811) MyriaScreenII > (3811) http://myriascreen.com/ > (3811) C(C(Oc1ccc(cc1)c1ccccc1)C)(=O)O > (3811) 2-(4-phenylphenoxy)propanoic acid > (3811) 3 > (3811) 4 > (3811) 3 > (3811) -4.09204578399658 > (3811) 3.81413245201111 > (3811) 3 > (3811) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 22 0 0 0 0 0 0 0 0999 V2000 -0.4200 -0.2600 0.0000 N 0 0 0 0 0 0 -0.1300 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -1.4400 0.0000 C 0 0 0 0 0 0 1.1300 -2.4000 0.0000 C 0 0 0 0 0 0 2.1100 -2.6400 0.0000 C 0 0 0 0 0 0 2.8100 -1.8900 0.0000 O 0 0 0 0 0 0 2.4200 -3.5800 0.0000 O 0 0 0 0 0 0 -0.8000 -1.9500 0.0000 O 0 0 0 0 0 0 -1.3800 -0.0300 0.0000 C 0 0 0 0 0 0 -1.6500 0.9200 0.0000 C 0 0 0 0 0 0 -0.9600 1.6300 0.0000 N 0 0 0 0 0 0 -0.0200 1.3800 0.0000 C 0 0 0 0 0 0 0.6700 2.1400 0.0000 C 0 0 0 0 0 0 1.6600 1.8900 0.0000 C 0 0 0 0 0 0 2.3400 2.6100 0.0000 C 0 0 0 0 0 0 2.0900 3.5800 0.0000 O 0 0 0 0 0 0 3.3200 2.3900 0.0000 O 0 0 0 0 0 0 0.2800 0.4400 0.0000 O 0 0 0 0 0 0 -2.6300 1.1600 0.0000 C 0 0 0 0 0 0 -3.3200 0.4600 0.0000 C 0 0 0 0 0 0 -3.0400 -0.5200 0.0000 C 0 0 0 0 0 0 -2.0600 -0.7600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 1 0 2 8 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 19 1 0 11 12 1 0 12 13 1 0 12 18 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (3812) ST088243 > (3812) C14H18N2O6 > (3812) 310.306793212891 > (3812) > (3812) 48 > (3812) D > (3812) 8 > (3812) MyriaScreenII > (3812) http://myriascreen.com/ > (3812) N(C(/C=C\C(=O)O)=O)C1C(NC(/C=C\C(=O)O)=O)CCCC1 > (3812) (2E)-3-{N-[2-((2E)-3-carboxyprop-2-enoylamino)cyclohexyl]carbamoyl}prop-2-enoi c acid > (3812) 8 > (3812) 4 > (3812) 8 > (3812) -2.95600199699402 > (3812) 0.507154405117035 > (3812) 6 > (3812) 4 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.3700 0.7600 0.0000 C 0 0 0 0 0 0 0.0700 1.7200 0.0000 N 0 0 0 0 0 0 -0.8900 2.0200 0.0000 C 0 0 0 0 0 0 -0.8900 3.0200 0.0000 C 0 0 0 0 0 0 0.0700 3.3300 0.0000 C 0 0 0 0 0 0 0.6500 2.5300 0.0000 C 0 0 0 0 0 0 -1.7500 3.5200 0.0000 C 0 0 0 0 0 0 -2.6200 3.0200 0.0000 C 0 0 0 0 0 0 -2.6200 2.0200 0.0000 C 0 0 0 0 0 0 -1.7500 1.5200 0.0000 C 0 0 0 0 0 0 1.3400 0.5500 0.0000 N 0 0 0 0 0 0 1.6500 -0.4100 0.0000 C 0 0 0 0 0 0 0.9800 -1.1500 0.0000 C 0 0 0 0 0 0 1.0800 -2.1400 0.0000 O 0 0 0 0 0 0 0.1600 -2.5500 0.0000 C 0 0 0 0 0 0 -0.4900 -1.8000 0.0000 C 0 0 0 0 0 0 0.0100 -0.9400 0.0000 C 0 0 0 0 0 0 -0.0800 -3.5200 0.0000 Br 0 0 0 0 0 0 2.6200 -0.6200 0.0000 O 0 0 0 0 0 0 -0.3100 0.0200 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 20 2 0 2 3 1 0 2 6 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 19 2 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 M END > (3813) ST088251 > (3813) C14H11BrN2O2S > (3813) 351.2236328125 > (3813) > (3813) 48 > (3813) E > (3813) 8 > (3813) MyriaScreenII > (3813) http://myriascreen.com/ > (3813) C(N1c2c(cccc2)CC1)(NC(c1oc(Br)cc1)=O)=S > (3813) (5-bromo(2-furyl))-N-(indolinylthioxomethyl)carboxamide > (3813) 4 > (3813) 4 > (3813) 1 > (3813) -3.9311990737915 > (3813) 2.22691035270691 > (3813) 2 > (3813) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.9800 0.0000 0.0000 N 0 0 0 0 0 0 -0.9800 0.0200 0.0000 C 0 0 0 0 0 0 -0.4900 -0.8500 0.0000 N 0 0 0 0 0 0 0.5100 -0.8500 0.0000 C 0 0 0 0 0 0 1.0300 -1.7100 0.0000 C 0 0 0 0 0 0 2.0100 -1.7100 0.0000 C 0 0 0 0 0 0 2.5400 -0.8500 0.0000 C 0 0 0 0 0 0 3.5000 -0.8500 0.0000 N 0 0 0 0 0 0 4.0400 0.0000 0.0000 C 0 0 0 0 0 0 3.5400 0.8600 0.0000 O 0 0 0 0 0 0 5.0500 -0.0100 0.0000 C 0 0 0 0 0 0 4.0100 -1.7400 0.0000 C 0 0 0 0 0 0 2.0400 0.0000 0.0000 C 0 0 0 0 0 0 1.0300 0.0100 0.0000 C 0 0 0 0 0 0 -0.4800 0.8900 0.0000 S 0 0 0 0 0 0 -2.4800 0.8900 0.0000 C 0 0 0 0 0 0 -3.4700 0.9200 0.0000 C 0 0 0 0 0 0 -4.1200 0.1400 0.0000 O 0 0 0 0 0 0 -5.0500 0.5100 0.0000 C 0 0 0 0 0 0 -4.9600 1.5400 0.0000 C 0 0 0 0 0 0 -4.0000 1.7400 0.0000 C 0 0 0 0 0 0 -1.9500 1.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 2 3 1 0 2 15 2 0 3 4 1 0 4 5 2 0 4 14 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 13 1 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 13 14 2 0 16 17 1 0 16 22 2 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (3814) ST088267 > (3814) C15H15N3O3S > (3814) 317.368530273438 > (3814) > (3814) 48 > (3814) F > (3814) 8 > (3814) MyriaScreenII > (3814) http://myriascreen.com/ > (3814) N(C(Nc1ccc(N(C(=O)C)C)cc1)=S)C(c1occc1)=O > (3814) N-(4-{[(2-furylcarbonylamino)thioxomethyl]amino}phenyl)-N-methylacetamide > (3814) 6 > (3814) 4 > (3814) 1 > (3814) -3.4612398147583 > (3814) 0.592691242694855 > (3814) 3 > (3814) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -4.3300 0.9700 0.0000 C 0 0 0 0 0 0 -4.3300 -0.0300 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5300 0.0000 C 0 0 0 0 0 0 -2.5900 -0.0300 0.0000 C 0 0 0 0 0 0 -2.6000 0.9800 0.0000 C 0 0 0 0 0 0 -3.4600 1.4700 0.0000 C 0 0 0 0 0 0 -1.7300 1.4800 0.0000 C 0 0 0 0 0 0 -0.8700 0.9800 0.0000 C 0 0 0 0 0 0 0.0000 1.4900 0.0000 O 0 0 0 0 0 0 0.8700 0.9900 0.0000 C 0 0 0 0 0 0 0.8700 -0.0100 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 2.5900 1.0000 0.0000 C 0 0 0 0 0 0 1.7200 1.5000 0.0000 C 0 0 0 0 0 0 3.4700 -0.5000 0.0000 C 0 0 0 0 0 0 3.4700 -1.5000 0.0000 O 0 0 0 0 0 0 4.3300 0.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 2 0 16 18 1 0 M END > (3815) ST088287 > (3815) C15H14O3 > (3815) 242.274353027344 > (3815) > (3815) 48 > (3815) G > (3815) 8 > (3815) MyriaScreenII > (3815) http://myriascreen.com/ > (3815) c1cc(ccc1)CCOc1ccc(cc1)C(=O)O > (3815) 4-(2-phenylethoxy)benzoic acid > (3815) 3 > (3815) 4 > (3815) 3 > (3815) -4.30188226699829 > (3815) 4.46386528015137 > (3815) 3 > (3815) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.6100 -0.9600 0.0000 C 0 0 0 0 0 0 -2.0500 -0.1800 0.0000 C 0 0 0 0 0 0 -2.4500 0.7100 0.0000 N 0 0 0 0 0 0 -1.8700 1.4700 0.0000 C 0 0 0 0 0 0 -2.2700 2.3600 0.0000 C 0 0 0 0 0 0 -3.2300 2.4600 0.0000 C 0 0 0 0 0 0 -3.8000 1.6700 0.0000 C 0 0 0 0 0 0 -3.4100 0.8000 0.0000 C 0 0 0 0 0 0 -1.0900 -0.2800 0.0000 N 0 0 0 0 0 0 -0.5200 0.5100 0.0000 O 0 0 0 0 0 0 0.5200 0.5100 0.0000 C 0 0 0 0 0 0 1.0500 -0.4000 0.0000 C 0 0 0 0 0 0 2.0800 -0.3900 0.0000 C 0 0 0 0 0 0 2.6000 -1.2800 0.0000 C 0 0 0 0 0 0 2.0800 -2.2000 0.0000 C 0 0 0 0 0 0 1.0400 -2.2000 0.0000 C 0 0 0 0 0 0 0.5200 -1.2900 0.0000 C 0 0 0 0 0 0 -0.5200 -1.2900 0.0000 C 0 0 0 0 0 0 3.6300 -1.2800 0.0000 C 0 0 0 0 0 0 4.1400 -0.3800 0.0000 C 0 0 0 0 0 0 3.6100 0.5200 0.0000 C 0 0 0 0 0 0 2.5900 0.5100 0.0000 C 0 0 0 0 0 0 -3.5800 -0.9600 0.0000 C 0 0 0 0 0 0 -3.8700 -1.8800 0.0000 N 0 0 0 0 0 0 -3.1100 -2.4600 0.0000 O 0 0 0 0 0 0 -2.3200 -1.8800 0.0000 N 0 0 0 0 0 0 -4.1400 -0.1800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 26 2 0 2 3 1 0 2 9 2 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 1 0 13 22 2 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 1 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 2 0 23 27 1 0 24 25 1 0 25 26 1 0 M END > (3816) ST088317 > (3816) C20H23N5O2 > (3816) 365.435119628906 > (3816) > (3816) 48 > (3816) H > (3816) 8 > (3816) MyriaScreenII > (3816) http://myriascreen.com/ > (3816) c1(/C(N2CCCCC2)=N\OCc2c3c(cccc3)ccc2C)c(non1)N > (3816) 4-{(1Z)-2-[(2-methylnaphthyl)methoxy]-1-piperidyl-2-azavinyl}-1,2,5-oxadiazole -3-ylamine > (3816) 7 > (3816) 3 > (3816) 4 > (3816) -5.50645589828491 > (3816) 6.32352495193481 > (3816) 2 > (3816) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 2.4700 -0.1800 0.0000 N 0 0 0 0 0 0 2.1400 0.7400 0.0000 C 0 0 0 0 0 0 2.7800 1.5300 0.0000 N 0 0 0 0 0 0 3.7800 1.3300 0.0000 N 0 0 0 0 0 0 4.1200 0.4200 0.0000 C 0 0 0 0 0 0 3.4600 -0.3300 0.0000 C 0 0 0 0 0 0 3.8000 -1.2500 0.0000 O 0 0 0 0 0 0 5.1000 0.2700 0.0000 C 0 0 0 0 0 0 1.1300 0.9500 0.0000 S 0 0 0 0 0 0 0.4900 0.1400 0.0000 C 0 0 0 0 0 0 -0.4900 0.3100 0.0000 C 0 0 0 0 0 0 -1.1500 -0.4400 0.0000 N 0 0 0 0 0 0 -2.1400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.8000 -1.0000 0.0000 N 0 0 0 0 0 0 -3.7600 -0.8200 0.0000 C 0 0 0 0 0 0 -4.1200 0.1300 0.0000 C 0 0 0 0 0 0 -5.1000 0.2900 0.0000 Cl 0 0 0 0 0 0 -3.4800 0.8800 0.0000 C 0 0 0 0 0 0 -2.4800 0.6800 0.0000 C 0 0 0 0 0 0 -0.8000 1.2800 0.0000 O 0 0 0 0 0 0 0.8300 -0.7700 0.0000 C 0 0 0 0 0 0 0.1900 -1.5300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 9 10 1 0 10 11 1 0 10 21 1 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 1 0 13 19 2 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 21 22 1 0 M END > (3817) ST088327 > (3817) C13H14ClN5O2S > (3817) 339.805358886719 > (3817) > (3817) 48 > (3817) A > (3817) 9 > (3817) MyriaScreenII > (3817) http://myriascreen.com/ > (3817) [nH]1c(nnc(c1=O)C)SC(C(Nc1ncc(cc1)Cl)=O)CC > (3817) N-(5-chloro(2-pyridyl))-2-(6-methyl-5-oxo(4H-1,2,4-triazin-3-ylthio))butanamid e > (3817) 7 > (3817) 4 > (3817) 4 > (3817) -3.66440200805664 > (3817) 1.3183661699295 > (3817) 2 > (3817) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -0.4900 -1.2700 0.0000 C 0 0 0 0 0 0 -1.0000 -0.4000 0.0000 C 0 0 0 0 0 0 -0.5300 0.4700 0.0000 C 0 0 0 0 0 0 0.5000 0.5000 0.0000 N 0 0 0 0 0 0 0.9900 1.3600 0.0000 C 0 0 0 0 0 0 0.4700 2.2300 0.0000 C 0 0 0 0 0 0 0.9500 3.1000 0.0000 C 0 0 0 0 0 0 0.4200 3.9500 0.0000 C 0 0 0 0 0 0 -0.5900 3.9100 0.0000 C 0 0 0 0 0 0 -1.0500 3.0500 0.0000 C 0 0 0 0 0 0 -0.5300 2.2100 0.0000 C 0 0 0 0 0 0 -1.1300 4.7700 0.0000 F 0 0 0 0 0 0 1.9900 1.3800 0.0000 O 0 0 0 0 0 0 -1.0500 1.3200 0.0000 C 0 0 0 0 0 0 -2.0500 1.3000 0.0000 C 0 0 0 0 0 0 -2.5300 0.4200 0.0000 C 0 0 0 0 0 0 -2.0000 -0.4200 0.0000 C 0 0 0 0 0 0 0.5300 -1.2700 0.0000 N 0 0 0 0 0 0 1.0400 -2.1400 0.0000 C 0 0 0 0 0 0 2.0300 -2.1400 0.0000 C 0 0 0 0 0 0 2.5300 -1.2700 0.0000 N 0 0 0 0 0 0 3.5200 -1.2700 0.0000 C 0 0 0 0 0 0 4.0200 -0.4100 0.0000 C 0 0 0 0 0 0 5.0200 -0.4000 0.0000 C 0 0 0 0 0 0 5.5000 0.4700 0.0000 C 0 0 0 0 0 0 5.0100 1.3400 0.0000 C 0 0 0 0 0 0 4.0200 1.3200 0.0000 C 0 0 0 0 0 0 3.5300 0.4400 0.0000 C 0 0 0 0 0 0 2.0300 -0.4000 0.0000 C 0 0 0 0 0 0 1.0200 -0.4000 0.0000 C 0 0 0 0 0 0 -0.9800 -2.1600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 31 2 0 2 3 2 0 2 17 1 0 3 4 1 0 3 14 1 0 4 5 1 0 5 6 1 0 5 13 2 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 1 0 18 30 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 29 1 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 29 30 1 0 M END > (3818) ST088331 > (3818) C25H24FN3O2 > (3818) 417.482971191406 > (3818) > (3818) 48 > (3818) B > (3818) 9 > (3818) MyriaScreenII > (3818) http://myriascreen.com/ > (3818) C(c1c(NC(c2ccc(cc2)F)=O)cccc1)(N1CCN(CC1)Cc1ccccc1)=O > (3818) (4-fluorophenyl)-N-(2-{[4-benzylpiperazinyl]carbonyl}phenyl)carboxamide > (3818) 5 > (3818) 4 > (3818) 1 > (3818) -5.27728080749512 > (3818) 4.48736572265625 > (3818) 2 > (3818) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.3100 0.3500 0.0000 C 0 0 0 0 0 0 -1.1400 -0.1300 0.0000 C 0 0 0 0 0 0 -1.9800 0.3500 0.0000 C 0 0 0 0 0 0 -1.9800 1.3200 0.0000 C 0 0 0 0 0 0 -1.1400 1.8000 0.0000 C 0 0 0 0 0 0 -0.3100 1.3200 0.0000 C 0 0 0 0 0 0 1.3700 1.3200 0.0000 C 0 0 0 0 0 0 1.3700 0.3500 0.0000 C 0 0 0 0 0 0 0.5300 -0.1300 0.0000 N 0 0 0 0 0 0 0.5300 -1.1000 0.0000 C 0 0 0 0 0 0 -0.3100 -1.5900 0.0000 C 0 0 0 0 0 0 -0.3100 -2.5500 0.0000 C 0 0 0 0 0 0 -1.1400 -3.0400 0.0000 C 0 0 0 0 0 0 -1.9800 -2.5500 0.0000 C 0 0 0 0 0 0 -1.9800 -1.5900 0.0000 C 0 0 0 0 0 0 -1.1400 -1.1000 0.0000 C 0 0 0 0 0 0 -2.8200 -3.0400 0.0000 Cl 0 0 0 0 0 0 1.8500 2.1500 0.0000 C 0 0 0 0 0 0 2.8200 2.2600 0.0000 O 0 0 0 0 0 0 1.3700 2.9900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 18 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 18 19 2 0 18 20 1 0 M END > (3819) ST088342 > (3819) C16H12ClNO2 > (3819) 285.729522705078 > (3819) > (3819) 48 > (3819) C > (3819) 9 > (3819) MyriaScreenII > (3819) http://myriascreen.com/ > (3819) c12ccccc1c(cn2Cc1ccc(cc1)Cl)C(=O)O > (3819) 1-[(4-chlorophenyl)methyl]indole-3-carboxylic acid > (3819) 3 > (3819) 4 > (3819) 3 > (3819) -4.85090112686157 > (3819) 5.66533041000366 > (3819) 2 > (3819) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.1600 2.0100 0.0000 C 0 0 0 0 0 0 -0.1000 1.0400 0.0000 C 0 0 0 0 0 0 -0.9700 0.5400 0.0000 N 0 0 0 0 0 0 -0.9700 -0.4500 0.0000 C 0 0 0 0 0 0 -0.0900 -0.9500 0.0000 C 0 0 0 0 0 0 -0.0900 -1.9500 0.0000 C 0 0 0 0 0 0 -0.9500 -2.4500 0.0000 C 0 0 0 0 0 0 -1.8200 -1.9500 0.0000 C 0 0 0 0 0 0 -1.8300 -0.9500 0.0000 C 0 0 0 0 0 0 -0.9500 -3.4500 0.0000 O 0 0 0 0 0 0 -1.8200 -3.9500 0.0000 C 0 0 0 0 0 0 -0.5600 2.7100 0.0000 C 0 0 0 0 0 0 -1.5200 2.4500 0.0000 F 0 0 0 0 0 0 -0.3100 3.6900 0.0000 C 0 0 0 0 0 0 0.6700 3.9500 0.0000 C 0 0 0 0 0 0 1.3700 3.2400 0.0000 C 0 0 0 0 0 0 1.1200 2.2700 0.0000 C 0 0 0 0 0 0 1.8300 1.5600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 17 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (3820) ST088345 > (3820) C14H13ClFNO > (3820) 265.714477539063 > (3820) > (3820) 48 > (3820) D > (3820) 9 > (3820) MyriaScreenII > (3820) http://myriascreen.com/ > (3820) c1(CNc2ccc(cc2)OC)c(F)cccc1Cl > (3820) [(6-chloro-2-fluorophenyl)methyl](4-methoxyphenyl)amine > (3820) 2 > (3820) 4 > (3820) 2 > (3820) -4.44520378112793 > (3820) 4.55118131637573 > (3820) 1 > (3820) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.2500 -0.7900 0.0000 C 0 0 0 0 0 0 -0.2800 -0.5200 0.0000 C 0 0 0 0 0 0 0.5800 -1.0200 0.0000 N 0 0 0 0 0 0 1.4500 -0.5200 0.0000 C 0 0 0 0 0 0 1.4500 0.4700 0.0000 C 0 0 0 0 0 0 2.3200 0.9700 0.0000 C 0 0 0 0 0 0 2.3200 1.9700 0.0000 C 0 0 0 0 0 0 1.4600 2.4700 0.0000 O 0 0 0 0 0 0 3.1900 2.4700 0.0000 O 0 0 0 0 0 0 3.1800 0.4700 0.0000 C 0 0 0 0 0 0 3.1800 -0.5200 0.0000 C 0 0 0 0 0 0 2.3100 -1.0200 0.0000 C 0 0 0 0 0 0 -1.5100 -1.7500 0.0000 C 0 0 0 0 0 0 -0.7900 -2.4700 0.0000 F 0 0 0 0 0 0 -2.4800 -2.0200 0.0000 C 0 0 0 0 0 0 -3.1900 -1.3100 0.0000 C 0 0 0 0 0 0 -2.9300 -0.3400 0.0000 C 0 0 0 0 0 0 -1.9600 -0.0800 0.0000 C 0 0 0 0 0 0 -1.7100 0.8800 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 18 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 12 1 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 2 0 7 9 1 0 10 11 1 0 11 12 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (3821) ST088350 > (3821) C14H11ClFNO2 > (3821) 279.697998046875 > (3821) > (3821) 48 > (3821) E > (3821) 9 > (3821) MyriaScreenII > (3821) http://myriascreen.com/ > (3821) c1(CNc2cc(C(=O)O)ccc2)c(F)cccc1Cl > (3821) 3-{[(6-chloro-2-fluorophenyl)methyl]amino}benzoic acid > (3821) 3 > (3821) 4 > (3821) 4 > (3821) -4.29652452468872 > (3821) 4.47697162628174 > (3821) 2 > (3821) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.0200 0.1600 0.0000 C 0 0 0 0 0 0 -1.0500 -0.0900 0.0000 C 0 0 0 0 0 0 -0.5500 -0.9600 0.0000 N 0 0 0 0 0 0 0.4500 -0.9600 0.0000 C 0 0 0 0 0 0 0.9500 -0.1000 0.0000 C 0 0 0 0 0 0 1.9500 -0.0900 0.0000 C 0 0 0 0 0 0 2.4500 -0.9600 0.0000 C 0 0 0 0 0 0 3.4400 -0.9600 0.0000 C 0 0 0 0 0 0 3.9500 -0.1000 0.0000 O 0 0 0 0 0 0 3.9400 -1.8300 0.0000 O 0 0 0 0 0 0 1.9500 -1.8300 0.0000 C 0 0 0 0 0 0 0.9500 -1.8200 0.0000 C 0 0 0 0 0 0 -2.7200 -0.5500 0.0000 C 0 0 0 0 0 0 -2.4600 -1.5100 0.0000 F 0 0 0 0 0 0 -3.6900 -0.2900 0.0000 C 0 0 0 0 0 0 -3.9500 0.6800 0.0000 C 0 0 0 0 0 0 -3.2500 1.3800 0.0000 C 0 0 0 0 0 0 -2.2800 1.1200 0.0000 C 0 0 0 0 0 0 -1.5700 1.8300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 18 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 12 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 11 1 0 8 9 2 0 8 10 1 0 11 12 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (3822) ST088351 > (3822) C14H11ClFNO2 > (3822) 279.697998046875 > (3822) > (3822) 48 > (3822) F > (3822) 9 > (3822) MyriaScreenII > (3822) http://myriascreen.com/ > (3822) c1(CNc2ccc(C(=O)O)cc2)c(F)cccc1Cl > (3822) 4-{[(6-chloro-2-fluorophenyl)methyl]amino}benzoic acid > (3822) 3 > (3822) 4 > (3822) 3 > (3822) -4.30815362930298 > (3822) 4.53126096725464 > (3822) 2 > (3822) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.6800 -0.7500 0.0000 C 0 0 0 0 0 0 -0.7200 -0.5000 0.0000 C 0 0 0 0 0 0 0.1600 -0.9900 0.0000 N 0 0 0 0 0 0 1.0200 -0.5000 0.0000 C 0 0 0 0 0 0 1.8800 -0.9900 0.0000 C 0 0 0 0 0 0 2.7500 -0.5000 0.0000 C 0 0 0 0 0 0 2.7500 0.5100 0.0000 C 0 0 0 0 0 0 1.8900 1.0000 0.0000 C 0 0 0 0 0 0 1.0200 0.5100 0.0000 C 0 0 0 0 0 0 1.8900 2.0000 0.0000 Cl 0 0 0 0 0 0 3.6100 -0.9900 0.0000 Cl 0 0 0 0 0 0 -2.3900 -0.0600 0.0000 C 0 0 0 0 0 0 -2.1300 0.9100 0.0000 O 0 0 0 0 0 0 -2.8400 1.6200 0.0000 C 0 0 0 0 0 0 -3.3600 -0.3100 0.0000 C 0 0 0 0 0 0 -3.6100 -1.2800 0.0000 C 0 0 0 0 0 0 -2.9000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.9400 -1.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 18 2 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 6 11 1 0 7 8 2 0 8 9 1 0 8 10 1 0 12 13 1 0 12 15 2 0 13 14 1 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (3823) ST088353 > (3823) C14H13Cl2NO > (3823) 282.168762207031 > (3823) > (3823) 48 > (3823) G > (3823) 9 > (3823) MyriaScreenII > (3823) http://myriascreen.com/ > (3823) c1(CNc2cc(Cl)cc(c2)Cl)c(OC)cccc1 > (3823) (3,5-dichlorophenyl)[(2-methoxyphenyl)methyl]amine > (3823) 2 > (3823) 4 > (3823) 3 > (3823) -4.73253202438354 > (3823) 5.28757381439209 > (3823) 1 > (3823) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 0.0100 -1.7500 0.0000 C 0 0 0 0 0 0 0.0100 -2.7500 0.0000 C 0 0 0 0 0 0 0.8700 -3.2500 0.0000 O 0 0 0 0 0 0 1.7300 -2.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2400 0.0000 C 0 0 0 0 0 0 1.7400 0.2500 0.0000 C 0 0 0 0 0 0 1.7400 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.0100 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 2.7500 0.0000 O 0 0 0 0 0 0 0.0000 3.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.7500 0.0000 N 0 0 0 0 0 0 2.6000 -3.2500 0.0000 N 0 0 0 0 0 0 -0.8600 -3.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 O 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 O 0 0 0 0 0 0 -2.6000 -1.2600 0.0000 C 0 0 0 0 0 0 -2.3400 -0.2800 0.0000 C 0 0 0 0 0 0 -2.8600 -2.2200 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 3 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 M END > (3824) ST088376 > (3824) C19H22N2O4 > (3824) 342.394744873047 > (3824) > (3824) 48 > (3824) H > (3824) 9 > (3824) MyriaScreenII > (3824) http://myriascreen.com/ > (3824) C1(=C(C)OC(N)=C(C1c1ccc(cc1)OC)C#N)C(=O)OC(C)(C)C > (3824) tert-butyl 6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate > (3824) 6 > (3824) 4 > (3824) 2 > (3824) -4.52580070495605 > (3824) 3.55284953117371 > (3824) 4 > (3824) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -5.1800 -1.7700 0.0000 C 0 0 0 0 0 0 -5.1800 -2.7700 0.0000 C 0 0 0 0 0 0 -4.3200 -3.2700 0.0000 C 0 0 0 0 0 0 -3.4500 -2.7700 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7600 0.0000 C 0 0 0 0 0 0 -4.3200 -1.2700 0.0000 C 0 0 0 0 0 0 -2.5900 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7200 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7200 -2.7600 0.0000 C 0 0 0 0 0 0 -2.5800 -3.2600 0.0000 O 0 0 0 0 0 0 -0.8500 -3.2600 0.0000 O 0 0 0 0 0 0 -0.8600 -1.2500 0.0000 C 0 0 0 0 0 0 0.0100 -1.7500 0.0000 O 0 0 0 0 0 0 -0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 N 0 0 0 0 0 0 0.8600 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2600 0.0000 C 0 0 0 0 0 0 2.5900 1.7600 0.0000 C 0 0 0 0 0 0 2.5900 2.7600 0.0000 C 0 0 0 0 0 0 1.7200 3.2500 0.0000 C 0 0 0 0 0 0 0.8600 2.7500 0.0000 C 0 0 0 0 0 0 3.4500 3.2600 0.0000 C 0 0 0 0 0 0 4.3200 2.7600 0.0000 C 0 0 0 0 0 0 4.3300 1.7700 0.0000 O 0 0 0 0 0 0 3.4600 1.2600 0.0000 C 0 0 0 0 0 0 3.4700 0.2600 0.0000 C 0 0 0 0 0 0 5.1800 3.2700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 2 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 24 25 1 0 24 28 2 0 25 26 1 0 26 27 1 0 M END > (3825) ST088380 > (3825) C22H21NO5 > (3825) 379.412475585938 > (3825) > (3825) 48 > (3825) A > (3825) 10 > (3825) MyriaScreenII > (3825) http://myriascreen.com/ > (3825) c1ccc2oc(c(C(CCNc3ccc(cc3)CC(OCC)=O)=O)cc2c1)=O > (3825) ethyl 2-(4-{[3-oxo-3-(2-oxochromen-3-yl)propyl]amino}phenyl)acetate > (3825) 6 > (3825) 4 > (3825) 7 > (3825) -4.93187761306763 > (3825) 4.09900379180908 > (3825) 5 > (3825) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.2000 0.5000 0.0000 C 0 0 0 0 0 0 -1.2000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.3400 -1.0000 0.0000 C 0 0 0 0 0 0 0.5300 -0.5000 0.0000 C 0 0 0 0 0 0 0.5200 0.5000 0.0000 C 0 0 0 0 0 0 -0.3400 1.0000 0.0000 C 0 0 0 0 0 0 1.3900 1.0100 0.0000 N 0 0 0 0 0 0 1.3900 2.0100 0.0000 C 0 0 0 0 0 0 0.5200 2.5000 0.0000 O 0 0 0 0 0 0 2.3400 2.3200 0.0000 C 0 0 0 0 0 0 2.9300 1.5100 0.0000 C 0 0 0 0 0 0 2.3400 0.7000 0.0000 C 0 0 0 0 0 0 -2.0700 -1.0000 0.0000 N 0 0 0 0 0 0 -2.0700 -2.0000 0.0000 C 0 0 0 0 0 0 -1.2000 -2.5000 0.0000 O 0 0 0 0 0 0 -2.9300 -2.5000 0.0000 C 0 0 0 0 0 0 -2.0700 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 12 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 2 0 14 16 1 0 M END > (3826) ST088416 > (3826) C13H16N2O2 > (3826) 232.282318115234 > (3826) > (3826) 48 > (3826) B > (3826) 10 > (3826) MyriaScreenII > (3826) http://myriascreen.com/ > (3826) c1(cc(ccc1NC(=O)C)N1C(=O)CCC1)C > (3826) N-[2-methyl-4-(2-oxopyrrolidinyl)phenyl]acetamide > (3826) 4 > (3826) 4 > (3826) 0 > (3826) -3.33091640472412 > (3826) 1.11169898509979 > (3826) 2 > (3826) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.7000 2.6000 0.0000 C 0 0 0 0 0 0 -1.2000 3.4700 0.0000 C 0 0 0 0 0 0 -0.2000 3.4700 0.0000 C 0 0 0 0 0 0 0.3000 2.6000 0.0000 C 0 0 0 0 0 0 -0.2000 1.7300 0.0000 C 0 0 0 0 0 0 -1.2000 1.7300 0.0000 C 0 0 0 0 0 0 0.3000 0.8600 0.0000 S 0 0 0 0 0 0 1.1600 1.3700 0.0000 O 0 0 0 0 0 0 -0.5700 0.3600 0.0000 O 0 0 0 0 0 0 0.8000 0.0000 0.0000 N 0 0 0 0 0 0 0.3100 -0.8700 0.0000 C 0 0 0 0 0 0 0.8100 -1.7300 0.0000 C 0 0 0 0 0 0 1.8000 -1.7300 0.0000 N 0 0 0 0 0 0 2.3000 -0.8600 0.0000 C 0 0 0 0 0 0 1.8000 0.0100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (3827) ST088438 > (3827) C10H14N2O2S > (3827) 226.299438476563 > (3827) HCl > (3827) 48 > (3827) C > (3827) 10 > (3827) MyriaScreenII > (3827) http://myriascreen.com/ > (3827) c1cc(S(N2CCNCC2)(=O)=O)ccc1 > (3827) (phenylsulfonyl)piperazine > (3827) 4 > (3827) 4 > (3827) 0 > (3827) -3.12991809844971 > (3827) 0.582986056804657 > (3827) 2 > (3827) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.0700 0.4200 0.0000 N 0 0 0 0 0 0 -1.3800 1.3700 0.0000 N 0 0 0 0 0 0 -0.5700 1.9600 0.0000 C 0 0 0 0 0 0 0.2400 1.3700 0.0000 C 0 0 0 0 0 0 -0.0700 0.4200 0.0000 C 0 0 0 0 0 0 0.7400 -0.1700 0.0000 S 0 0 0 0 0 0 1.5500 0.4200 0.0000 C 0 0 0 0 0 0 1.2400 1.3700 0.0000 C 0 0 0 0 0 0 2.5000 0.1100 0.0000 C 0 0 0 0 0 0 2.7100 -0.8700 0.0000 O 0 0 0 0 0 0 3.2500 0.7700 0.0000 O 0 0 0 0 0 0 -0.5700 2.9600 0.0000 C 0 0 0 0 0 0 -1.6600 -0.3900 0.0000 C 0 0 0 0 0 0 -2.6600 -0.2800 0.0000 C 0 0 0 0 0 0 -3.2500 -1.0800 0.0000 C 0 0 0 0 0 0 -2.8400 -2.0000 0.0000 C 0 0 0 0 0 0 -1.8400 -2.1000 0.0000 C 0 0 0 0 0 0 -1.2500 -1.2900 0.0000 C 0 0 0 0 0 0 -1.3400 -2.9600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 2 3 2 0 3 4 1 0 3 12 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 11 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 M END > (3828) ST088454 > (3828) C13H9ClN2O2S > (3828) 292.745452880859 > (3828) > (3828) 48 > (3828) D > (3828) 10 > (3828) MyriaScreenII > (3828) http://myriascreen.com/ > (3828) n1(c2sc(C(O)=O)cc2c(C)n1)c1cccc(c1)Cl > (3828) 1-(3-chlorophenyl)-3-methylthiopheno[3,2-d]pyrazole-5-carboxylic acid > (3828) 4 > (3828) 4 > (3828) 2 > (3828) -4.45816516876221 > (3828) 4.59542274475098 > (3828) 2 > (3828) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 O 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1600 0.2500 0.0000 N 0 0 0 0 0 0 3.0300 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 O 0 0 0 0 0 0 3.8900 0.2600 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -3.8900 0.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 14 15 3 0 M END > (3829) ST088455 > (3829) C11H12N2O2 > (3829) 204.228561401367 > (3829) > (3829) 48 > (3829) E > (3829) 10 > (3829) MyriaScreenII > (3829) http://myriascreen.com/ > (3829) c1(C#N)ccc(OCCNC(=O)C)cc1 > (3829) N-[2-(4-cyanophenoxy)ethyl]acetamide > (3829) 4 > (3829) 4 > (3829) 3 > (3829) -3.16118574142456 > (3829) 1.11328887939453 > (3829) 2 > (3829) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4100 0.0000 0.0000 C 0 0 0 0 0 0 1.2400 0.4800 0.0000 N 0 0 0 0 0 0 1.2400 1.4400 0.0000 N 0 0 0 0 0 0 -0.4200 1.4400 0.0000 N 0 0 0 0 0 0 2.0800 0.0000 0.0000 C 0 0 0 0 0 0 2.9100 0.4800 0.0000 F 0 0 0 0 0 0 2.0800 -0.9600 0.0000 F 0 0 0 0 0 0 0.4100 -0.9600 0.0000 S 0 0 0 0 0 0 -1.2400 0.0000 0.0000 C 0 0 0 0 0 0 -1.2400 -0.9500 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4300 0.0000 C 0 0 0 0 0 0 -2.0700 -1.4400 0.0000 C 0 0 0 0 0 0 -2.9100 -0.9600 0.0000 C 0 0 0 0 0 0 -2.9000 0.0000 0.0000 C 0 0 0 0 0 0 -2.0800 0.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 1 0 2 9 2 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 6 8 1 0 10 11 1 0 10 16 2 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (3830) ST088483 > (3830) C9H8F2N4S > (3830) 242.252288818359 > (3830) > (3830) 48 > (3830) F > (3830) 10 > (3830) MyriaScreenII > (3830) http://myriascreen.com/ > (3830) n1(c(n(C(F)F)nn1)=S)c1c(C)cccc1 > (3830) 4-(difluoromethyl)-1-(2-methylphenyl)-1,2,3,4-tetraazoline-5-thione > (3830) 4 > (3830) 4 > (3830) 1 > (3830) -3.32207560539246 > (3830) 1.26379239559174 > (3830) 0 > (3830) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.9600 -0.8400 0.0000 C 0 0 0 0 0 0 -1.9800 0.1600 0.0000 C 0 0 0 0 0 0 -1.0300 0.4800 0.0000 C 0 0 0 0 0 0 -0.7400 1.4400 0.0000 N 0 0 0 0 0 0 -0.4300 -0.3200 0.0000 N 0 0 0 0 0 0 0.5700 -0.3000 0.0000 C 0 0 0 0 0 0 0.9900 0.6100 0.0000 C 0 0 0 0 0 0 1.9600 0.8500 0.0000 C 0 0 0 0 0 0 2.7500 0.2300 0.0000 C 0 0 0 0 0 0 2.7600 -0.7700 0.0000 C 0 0 0 0 0 0 1.9900 -1.4000 0.0000 C 0 0 0 0 0 0 1.0100 -1.1900 0.0000 C 0 0 0 0 0 0 -1.0100 -1.1300 0.0000 N 0 0 0 0 0 0 -2.7600 -1.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 14 2 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 13 1 0 6 7 1 0 6 12 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (3831) ST088491 > (3831) C10H17N3O > (3831) 195.264602661133 > (3831) > (3831) 48 > (3831) G > (3831) 10 > (3831) MyriaScreenII > (3831) http://myriascreen.com/ > (3831) c1(cc(N)n([nH]1)C1CCCCCC1)=O > (3831) 3-amino-2-cycloheptyl-3-pyrazolin-5-one > (3831) 4 > (3831) 4 > (3831) 1 > (3831) -3.32610607147217 > (3831) 2.1666054725647 > (3831) 1 > (3831) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -3.1300 2.7300 0.0000 C 0 0 0 0 0 0 -3.1400 1.7300 0.0000 C 0 0 0 0 0 0 -2.2700 1.2300 0.0000 C 0 0 0 0 0 0 -1.4000 1.7300 0.0000 C 0 0 0 0 0 0 -0.4400 1.4200 0.0000 N 0 0 0 0 0 0 0.1500 2.2400 0.0000 C 0 0 0 0 0 0 -0.4500 3.0600 0.0000 N 0 0 0 0 0 0 -1.4100 2.7400 0.0000 C 0 0 0 0 0 0 -2.2700 3.2300 0.0000 C 0 0 0 0 0 0 1.1500 2.2500 0.0000 C 0 0 0 0 0 0 1.6600 1.3900 0.0000 O 0 0 0 0 0 0 1.6400 3.1200 0.0000 C 0 0 0 0 0 0 2.6400 3.1200 0.0000 C 0 0 0 0 0 0 3.1400 3.9900 0.0000 C 0 0 0 0 0 0 2.6300 4.8500 0.0000 C 0 0 0 0 0 0 1.6300 4.8400 0.0000 C 0 0 0 0 0 0 1.1400 3.9700 0.0000 C 0 0 0 0 0 0 -0.1200 0.4700 0.0000 C 0 0 0 0 0 0 -0.7800 -0.2700 0.0000 C 0 0 0 0 0 0 -0.4700 -1.2200 0.0000 C 0 0 0 0 0 0 -1.1300 -1.9700 0.0000 O 0 0 0 0 0 0 -0.8800 -2.9300 0.0000 C 0 0 0 0 0 0 -1.5900 -3.6300 0.0000 C 0 0 0 0 0 0 -1.3300 -4.5900 0.0000 C 0 0 0 0 0 0 -0.3700 -4.8500 0.0000 C 0 0 0 0 0 0 0.3400 -4.1500 0.0000 C 0 0 0 0 0 0 0.0800 -3.1900 0.0000 C 0 0 0 0 0 0 1.3000 -4.4000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 9 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 18 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 1 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 26 28 1 0 M END > (3832) ST088518 > (3832) C24H24N2O2 > (3832) 372.466827392578 > (3832) > (3832) 48 > (3832) H > (3832) 10 > (3832) MyriaScreenII > (3832) http://myriascreen.com/ > (3832) c1ccc2n(c(nc2c1)C(O)c1ccccc1)CCCOc1cccc(c1)C > (3832) {1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl}phenylmethan-1-ol > (3832) 4 > (3832) 3 > (3832) 7 > (3832) -5.93457317352295 > (3832) 6.98152780532837 > (3832) 2 > (3832) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -0.1000 -0.0100 0.0000 C 0 0 0 0 0 0 -0.6000 0.8600 0.0000 C 0 0 0 0 0 0 -0.1000 1.7300 0.0000 N 0 0 0 0 0 0 0.9100 1.7300 0.0000 C 0 0 0 0 0 0 1.4000 0.8600 0.0000 C 0 0 0 0 0 0 0.9100 -0.0100 0.0000 C 0 0 0 0 0 0 1.4000 -0.8800 0.0000 C 0 0 0 0 0 0 0.9100 -1.7300 0.0000 C 0 0 0 0 0 0 1.4000 -2.6000 0.0000 C 0 0 0 0 0 0 2.4100 -2.6000 0.0000 C 0 0 0 0 0 0 2.9000 -1.7300 0.0000 C 0 0 0 0 0 0 2.4100 -0.8800 0.0000 C 0 0 0 0 0 0 2.4100 0.8600 0.0000 C 0 0 0 0 0 0 3.4100 0.8600 0.0000 N 0 0 0 0 0 0 1.4300 2.6000 0.0000 O 0 0 0 0 0 0 -1.5800 0.6500 0.0000 C 0 0 0 0 0 0 -1.6900 -0.3300 0.0000 C 0 0 0 0 0 0 -0.7700 -0.7400 0.0000 O 0 0 0 0 0 0 -2.6100 -0.7400 0.0000 C 0 0 0 0 0 0 -3.4100 -0.1500 0.0000 C 0 0 0 0 0 0 -3.3000 0.8400 0.0000 C 0 0 0 0 0 0 -2.3900 1.2300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 2 0 5 13 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 3 0 16 17 2 0 16 22 1 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (3833) ST088528 > (3833) C18H10N2O2 > (3833) 286.289672851563 > (3833) > (3833) 48 > (3833) A > (3833) 11 > (3833) MyriaScreenII > (3833) http://myriascreen.com/ > (3833) c12c([nH]c(c(c1c1ccccc1)C#N)=O)c1ccccc1o2 > (3833) 2-oxo-4-phenylhydrobenzo[d]pyridino[3,2-b]furan-3-carbonitrile > (3833) 4 > (3833) 4 > (3833) 0 > (3833) -4.55171775817871 > (3833) 4.27948665618896 > (3833) 2 > (3833) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 3.1000 0.5100 0.0000 C 0 0 0 0 0 0 2.0900 0.5100 0.0000 C 0 0 0 0 0 0 1.5900 -0.3700 0.0000 C 0 0 0 0 0 0 0.6000 -0.3700 0.0000 C 0 0 0 0 0 0 0.1100 0.5100 0.0000 C 0 0 0 0 0 0 -0.9100 0.5100 0.0000 C 0 0 0 0 0 0 -1.4000 -0.3700 0.0000 O 0 0 0 0 0 0 -2.4100 -0.3700 0.0000 C 0 0 0 0 0 0 -2.9100 0.5100 0.0000 C 0 0 0 0 0 0 -3.9200 0.5100 0.0000 C 0 0 0 0 0 0 -4.3900 -0.3700 0.0000 C 0 0 0 0 0 0 -5.4100 -0.4000 0.0000 C 0 0 0 0 0 0 -5.4300 0.6200 0.0000 C 0 0 0 0 0 0 -6.3900 -0.4300 0.0000 C 0 0 0 0 0 0 -5.3800 -1.3900 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2200 0.0000 C 0 0 0 0 0 0 -2.9100 -1.2200 0.0000 C 0 0 0 0 0 0 0.5800 1.3900 0.0000 C 0 0 0 0 0 0 1.5900 1.3900 0.0000 C 0 0 0 0 0 0 3.5900 -0.3700 0.0000 O 0 0 0 0 0 0 3.5900 1.3600 0.0000 N 0 0 0 0 0 0 4.5800 1.3600 0.0000 C 0 0 0 0 0 0 5.0800 0.5100 0.0000 C 0 0 0 0 0 0 6.0900 0.5100 0.0000 C 0 0 0 0 0 0 6.3900 -0.4500 0.0000 C 0 0 0 0 0 0 5.6000 -1.0000 0.0000 C 0 0 0 0 0 0 4.7700 -0.4500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 20 2 0 1 21 1 0 2 3 2 0 2 19 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 18 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 2 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 1 0 18 19 2 0 21 22 1 0 22 23 1 0 23 24 1 0 23 27 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (3834) ST088532 > (3834) C23H29NO3 > (3834) 367.488189697266 > (3834) > (3834) 48 > (3834) B > (3834) 11 > (3834) MyriaScreenII > (3834) http://myriascreen.com/ > (3834) C(NCC1OCCC1)(c1ccc(cc1)COc1ccc(C(C)(C)C)cc1)=O > (3834) (4-{[4-(tert-butyl)phenoxy]methyl}phenyl)-N-(oxolan-2-ylmethyl)carboxamide > (3834) 4 > (3834) 3 > (3834) 3 > (3834) -5.57229804992676 > (3834) 6.1019229888916 > (3834) 3 > (3834) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 2.8500 0.8700 0.0000 C 0 0 0 0 0 0 1.8300 0.8700 0.0000 C 0 0 0 0 0 0 1.3400 -0.0100 0.0000 C 0 0 0 0 0 0 0.3500 -0.0100 0.0000 C 0 0 0 0 0 0 -0.1400 0.8700 0.0000 C 0 0 0 0 0 0 -1.1600 0.8700 0.0000 C 0 0 0 0 0 0 -1.6500 -0.0100 0.0000 O 0 0 0 0 0 0 -2.6700 -0.0100 0.0000 C 0 0 0 0 0 0 -3.1600 -0.8600 0.0000 C 0 0 0 0 0 0 -4.1500 -0.8600 0.0000 C 0 0 0 0 0 0 -4.6400 -0.0100 0.0000 C 0 0 0 0 0 0 -4.1800 0.8700 0.0000 C 0 0 0 0 0 0 -3.1600 0.8700 0.0000 C 0 0 0 0 0 0 -5.6400 0.0100 0.0000 C 0 0 0 0 0 0 -6.1400 -0.8600 0.0000 C 0 0 0 0 0 0 -5.6300 -1.7400 0.0000 C 0 0 0 0 0 0 -4.6400 -1.7500 0.0000 C 0 0 0 0 0 0 0.3200 1.7500 0.0000 C 0 0 0 0 0 0 1.3400 1.7500 0.0000 C 0 0 0 0 0 0 3.3400 -0.0100 0.0000 O 0 0 0 0 0 0 3.3400 1.7200 0.0000 N 0 0 0 0 0 0 4.3300 1.7200 0.0000 C 0 0 0 0 0 0 4.8200 0.8700 0.0000 C 0 0 0 0 0 0 5.8400 0.8700 0.0000 C 0 0 0 0 0 0 6.1400 -0.0900 0.0000 C 0 0 0 0 0 0 5.3400 -0.6400 0.0000 C 0 0 0 0 0 0 4.5200 -0.0900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 20 2 0 1 21 1 0 2 3 2 0 2 19 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 18 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 17 1 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 21 22 1 0 22 23 1 0 23 24 1 0 23 27 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (3835) ST088533 > (3835) C23H23NO3 > (3835) 361.440551757813 > (3835) > (3835) 48 > (3835) C > (3835) 11 > (3835) MyriaScreenII > (3835) http://myriascreen.com/ > (3835) C(NCC1OCCC1)(c1ccc(cc1)COc1cc2ccccc2cc1)=O > (3835) [4-(2-naphthyloxymethyl)phenyl]-N-(oxolan-2-ylmethyl)carboxamide > (3835) 4 > (3835) 4 > (3835) 4 > (3835) -5.34134817123413 > (3835) 5.35963773727417 > (3835) 3 > (3835) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 3.1000 0.5100 0.0000 C 0 0 0 0 0 0 2.0900 0.5100 0.0000 C 0 0 0 0 0 0 1.5900 1.3900 0.0000 C 0 0 0 0 0 0 0.5800 1.3900 0.0000 C 0 0 0 0 0 0 0.1100 0.5100 0.0000 C 0 0 0 0 0 0 0.6000 -0.3700 0.0000 C 0 0 0 0 0 0 1.5900 -0.3700 0.0000 C 0 0 0 0 0 0 -0.9100 0.5100 0.0000 C 0 0 0 0 0 0 -1.4000 -0.3700 0.0000 O 0 0 0 0 0 0 -2.4100 -0.3700 0.0000 C 0 0 0 0 0 0 -2.9100 0.5100 0.0000 C 0 0 0 0 0 0 -3.9200 0.5100 0.0000 C 0 0 0 0 0 0 -4.3900 -0.3700 0.0000 C 0 0 0 0 0 0 -5.4100 -0.4000 0.0000 C 0 0 0 0 0 0 -5.4300 0.6200 0.0000 C 0 0 0 0 0 0 -5.3800 -1.3900 0.0000 C 0 0 0 0 0 0 -6.3900 -0.4300 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2200 0.0000 C 0 0 0 0 0 0 -2.9100 -1.2200 0.0000 C 0 0 0 0 0 0 3.5900 -0.3700 0.0000 O 0 0 0 0 0 0 3.5900 1.3600 0.0000 N 0 0 0 0 0 0 4.5800 1.3600 0.0000 C 0 0 0 0 0 0 5.0800 0.5100 0.0000 C 0 0 0 0 0 0 6.0900 0.5100 0.0000 C 0 0 0 0 0 0 6.3900 -0.4500 0.0000 C 0 0 0 0 0 0 5.6000 -1.0000 0.0000 C 0 0 0 0 0 0 4.7700 -0.4500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 20 2 0 1 21 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 19 2 0 11 12 2 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 1 0 14 16 1 0 14 17 1 0 18 19 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 27 1 0 24 25 1 0 25 26 2 0 26 27 1 0 M END > (3836) ST088534 > (3836) C23H25NO3 > (3836) 363.456451416016 > (3836) > (3836) 48 > (3836) D > (3836) 11 > (3836) MyriaScreenII > (3836) http://myriascreen.com/ > (3836) C(NCc1occc1)(c1ccc(cc1)COc1ccc(C(C)(C)C)cc1)=O > (3836) (4-{[4-(tert-butyl)phenoxy]methyl}phenyl)-N-(2-furylmethyl)carboxamide > (3836) 4 > (3836) 3 > (3836) 3 > (3836) -5.73504447937012 > (3836) 6.78559112548828 > (3836) 3 > (3836) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -3.0200 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0100 0.0000 C 0 0 0 0 0 0 -2.1600 -1.5100 0.0000 C 0 0 0 0 0 0 -1.2900 -1.0000 0.0000 C 0 0 0 0 0 0 -1.2900 0.0000 0.0000 C 0 0 0 0 0 0 -2.1600 0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5100 0.0000 C 0 0 0 0 0 0 0.4400 0.0000 0.0000 C 0 0 0 0 0 0 0.4400 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 N 0 0 0 0 0 0 1.3100 -1.5100 0.0000 O 0 0 0 0 0 0 1.3100 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 3.8900 -1.0000 0.0000 C 0 0 0 0 0 0 3.8900 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.4900 0.0000 C 0 0 0 0 0 0 -0.4300 1.5100 0.0000 O 0 0 0 0 0 0 -3.8900 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 2 0 8 20 1 0 9 10 1 0 9 13 1 0 10 11 1 0 10 12 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (3837) ST088567 > (3837) C18H17NO2 > (3837) 279.338531494141 > (3837) > (3837) 48 > (3837) E > (3837) 11 > (3837) MyriaScreenII > (3837) http://myriascreen.com/ > (3837) c1c(cc2c(c1C)c(c(Cc1ccccc1)c(=O)[nH]2)O)C > (3837) 4-hydroxy-5,7-dimethyl-3-benzylhydroquinolin-2-one > (3837) 3 > (3837) 4 > (3837) 2 > (3837) -4.66387605667114 > (3837) 4.91321516036987 > (3837) 2 > (3837) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 1.2800 0.0100 0.0000 C 0 0 0 0 0 0 0.7700 -0.8600 0.0000 N 0 0 0 0 0 0 -0.2500 -0.8600 0.0000 C 0 0 0 0 0 0 -0.7400 -0.0200 0.0000 C 0 0 0 0 0 0 -1.7400 0.0000 0.0000 C 0 0 0 0 0 0 -2.2800 0.8600 0.0000 C 0 0 0 0 0 0 -1.7900 1.7400 0.0000 O 0 0 0 0 0 0 -3.2700 0.8300 0.0000 C 0 0 0 0 0 0 -2.2300 -0.8800 0.0000 C 0 0 0 0 0 0 -1.7200 -1.7400 0.0000 C 0 0 0 0 0 0 -0.7500 -1.7400 0.0000 C 0 0 0 0 0 0 2.2800 0.0000 0.0000 C 0 0 0 0 0 0 2.2600 -1.0000 0.0000 C 0 0 0 0 0 0 3.2700 -0.0100 0.0000 C 0 0 0 0 0 0 2.2800 1.0000 0.0000 C 0 0 0 0 0 0 0.7700 0.8600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 16 2 0 2 3 1 0 3 4 1 0 3 11 2 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 2 0 6 8 1 0 9 10 2 0 10 11 1 0 12 13 1 0 12 14 1 0 12 15 1 0 M END > (3838) ST088575 > (3838) C13H17NO2 > (3838) 219.28352355957 > (3838) > (3838) 48 > (3838) F > (3838) 11 > (3838) MyriaScreenII > (3838) http://myriascreen.com/ > (3838) C(Nc1cc(C(=O)C)ccc1)(C(C)(C)C)=O > (3838) N-(3-acetylphenyl)-2,2-dimethylpropanamide > (3838) 3 > (3838) 4 > (3838) 1 > (3838) -4.03664636611938 > (3838) 3.69061517715454 > (3838) 2 > (3838) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 0.8300 -1.2800 0.0000 C 0 0 0 0 0 0 -0.0500 -0.7600 0.0000 C 0 0 0 0 0 0 -0.0500 0.2400 0.0000 C 0 0 0 0 0 0 -0.9100 0.7600 0.0000 C 0 0 0 0 0 0 -1.7600 0.2400 0.0000 C 0 0 0 0 0 0 -2.6500 0.7600 0.0000 N 0 0 0 0 0 0 -2.6500 1.8000 0.0000 C 0 0 0 0 0 0 -3.5000 2.2900 0.0000 O 0 0 0 0 0 0 -1.7900 2.2900 0.0000 C 0 0 0 0 0 0 -0.9400 1.8000 0.0000 C 0 0 0 0 0 0 -1.7600 -0.7600 0.0000 C 0 0 0 0 0 0 -0.9100 -1.2400 0.0000 C 0 0 0 0 0 0 1.6800 -0.7500 0.0000 O 0 0 0 0 0 0 0.8100 -2.2700 0.0000 O 0 0 0 0 0 0 -0.0500 -2.7700 0.0000 C 0 0 0 0 0 0 -0.0300 -3.7700 0.0000 C 0 0 0 0 0 0 -0.8900 -4.2800 0.0000 C 0 0 0 0 0 0 -0.9000 -5.2900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 1 0 2 12 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 11 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 11 12 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (3839) ST088578 > (3839) C14H19NO3 > (3839) 249.309799194336 > (3839) > (3839) 48 > (3839) G > (3839) 11 > (3839) MyriaScreenII > (3839) http://myriascreen.com/ > (3839) C(c1ccc(NC(=O)CC)cc1)(=O)OCCCC > (3839) butyl 4-(propanoylamino)benzoate > (3839) 4 > (3839) 4 > (3839) 5 > (3839) -4.15999221801758 > (3839) 3.71476459503174 > (3839) 3 > (3839) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 0.6100 -2.1900 0.0000 C 0 0 0 0 0 0 -0.3300 -1.8500 0.0000 C 0 0 0 0 0 0 -0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 -2.5000 0.8700 0.0000 C 0 0 0 0 0 0 -2.0000 1.7300 0.0000 C 0 0 0 0 0 0 -1.0000 1.7300 0.0000 C 0 0 0 0 0 0 -0.5000 0.8700 0.0000 C 0 0 0 0 0 0 -2.5000 2.6000 0.0000 O 0 0 0 0 0 0 -1.0900 -2.4900 0.0000 N 0 0 0 0 0 0 -0.9200 -3.4800 0.0000 C 0 0 0 0 0 0 -1.6800 -4.1200 0.0000 C 0 0 0 0 0 0 0.0200 -3.8200 0.0000 O 0 0 0 0 0 0 1.3800 -1.5500 0.0000 N 0 0 0 0 0 0 0.7900 -3.1800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 16 2 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 11 12 1 0 12 13 1 0 12 14 2 0 M END > (3840) ST088588 > (3840) C11H14N2O3 > (3840) 222.243835449219 > (3840) > (3840) 48 > (3840) H > (3840) 11 > (3840) MyriaScreenII > (3840) http://myriascreen.com/ > (3840) C(C(NC(=O)C)Cc1ccc(cc1)O)(=O)N > (3840) N-[1-carbamoyl-2-(4-hydroxyphenyl)ethyl]acetamide > (3840) 5 > (3840) 4 > (3840) 4 > (3840) -2.35849761962891 > (3840) -0.772695660591125 > (3840) 3 > (3840) 4 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 1.7400 -0.1100 0.0000 N 0 0 0 0 0 0 0.9100 0.3700 0.0000 C 0 0 0 0 0 0 0.9100 1.3200 0.0000 C 0 0 0 0 0 0 2.5700 1.3200 0.0000 C 0 0 0 0 0 0 2.5600 0.3700 0.0000 C 0 0 0 0 0 0 3.3900 -0.1100 0.0000 O 0 0 0 0 0 0 3.3900 1.8000 0.0000 O 0 0 0 0 0 0 0.4300 2.1500 0.0000 C 0 0 0 0 0 0 0.9100 2.9800 0.0000 O 0 0 0 0 0 0 -0.5300 2.1500 0.0000 C 0 0 0 0 0 0 -1.0000 2.9800 0.0000 C 0 0 0 0 0 0 -1.9600 2.9800 0.0000 C 0 0 0 0 0 0 -2.4400 2.1500 0.0000 C 0 0 0 0 0 0 -1.9600 1.3200 0.0000 C 0 0 0 0 0 0 -1.0000 1.3200 0.0000 C 0 0 0 0 0 0 -3.3900 2.1500 0.0000 F 0 0 0 0 0 0 0.0800 -0.1100 0.0000 C 0 0 0 0 0 0 -0.7500 0.3700 0.0000 C 0 0 0 0 0 0 -1.5800 -0.1100 0.0000 C 0 0 0 0 0 0 -1.5800 -1.0700 0.0000 C 0 0 0 0 0 0 -0.7500 -1.5500 0.0000 C 0 0 0 0 0 0 0.0800 -1.0700 0.0000 C 0 0 0 0 0 0 -2.4000 -1.5500 0.0000 F 0 0 0 0 0 0 1.7400 -1.0700 0.0000 C 0 0 0 0 0 0 2.5700 -1.5400 0.0000 S 0 0 0 0 0 0 2.5700 -2.5000 0.0000 C 0 0 0 0 0 0 1.7500 -2.9800 0.0000 N 0 0 0 0 0 0 0.9100 -1.5500 0.0000 N 0 0 0 0 0 0 3.4000 -2.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 24 1 0 2 3 1 0 2 17 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 2 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 24 25 1 0 24 28 2 0 25 26 1 0 26 27 2 0 26 29 1 0 27 28 1 0 M END > (3841) R891924 > (3841) C20H13F2N3O3S > (3841) 413.404449462891 > (3841) > (3841) 49 > (3841) A > (3841) 2 > (3841) MyriaScreenII > (3841) http://myriascreen.com/ > (3841) N1(C(C(=C(C1=O)O)C(=O)c1ccc(cc1)F)c1ccc(cc1)F)c1sc(nn1)C > (3841) 5-(4-fluorophenyl)-4-[(4-fluorophenyl)carbonyl]-3-hydroxy-1-(5-methyl(1,3,4-th iadiazol-2-yl))-3-pyrrolin-2-one > (3841) 6 > (3841) 4 > (3841) 2 > (3841) -4.52005958557129 > (3841) 2.7390456199646 > (3841) 3 > (3841) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 0.0000 0.4900 0.0000 S 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 1.6900 0.4900 0.0000 C 0 0 0 0 0 0 1.6900 -0.4900 0.0000 O 0 0 0 0 0 0 2.5300 0.9700 0.0000 N 0 0 0 0 0 0 3.3700 0.4900 0.0000 C 0 0 0 0 0 0 4.2200 0.9700 0.0000 C 0 0 0 0 0 0 4.2200 1.9500 0.0000 O 0 0 0 0 0 0 3.3700 2.4300 0.0000 C 0 0 0 0 0 0 2.5300 1.9500 0.0000 C 0 0 0 0 0 0 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 -1.6900 0.4900 0.0000 N 0 0 0 0 0 0 -2.5300 0.9700 0.0000 C 0 0 0 0 0 0 -2.5300 1.9500 0.0000 N 0 0 0 0 0 0 -0.8400 1.9500 0.0000 N 0 0 0 0 0 0 -3.3700 0.4900 0.0000 C 0 0 0 0 0 0 -3.3700 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 -1.9500 0.0000 C 0 0 0 0 0 0 -1.6900 -2.4300 0.0000 C 0 0 0 0 0 0 -2.5300 -1.9500 0.0000 C 0 0 0 0 0 0 -4.2200 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 15 2 0 12 13 1 0 12 19 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 2 0 17 18 1 0 17 24 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (3842) R893900 > (3842) C17H18N4O2S > (3842) 342.421691894531 > (3842) > (3842) 49 > (3842) B > (3842) 2 > (3842) MyriaScreenII > (3842) http://myriascreen.com/ > (3842) S(CC(=O)N1CCOCC1)c1n2c(nn1)cc(c1c2cccc1)C > (3842) 2-(5-methyl(10-hydro-1,2,4-triazolo[4,3-a]quinolinylthio))-1-morpholin-4-yleth an-1-one > (3842) 6 > (3842) 4 > (3842) 3 > (3842) -4.58972358703613 > (3842) 3.08664846420288 > (3842) 2 > (3842) 0 $$$$ 12131116032D http://www.chemnavigator.com 31 36 0 0 0 0 0 0 0 0999 V2000 -1.2700 -0.5700 0.0000 N 0 0 0 0 0 0 -1.2700 -1.5500 0.0000 C 0 0 0 0 0 0 -0.4200 -2.0400 0.0000 N 0 0 0 0 0 0 0.4200 -1.5500 0.0000 C 0 0 0 0 0 0 0.4200 -0.5700 0.0000 C 0 0 0 0 0 0 -0.4200 -0.0800 0.0000 C 0 0 0 0 0 0 -1.1000 0.5700 0.0000 C 0 0 0 0 0 0 -1.9500 1.0600 0.0000 C 0 0 0 0 0 0 -1.9500 2.0400 0.0000 C 0 0 0 0 0 0 -1.1000 2.5300 0.0000 C 0 0 0 0 0 0 -0.2500 2.0400 0.0000 C 0 0 0 0 0 0 -0.2500 1.0600 0.0000 C 0 0 0 0 0 0 -1.1000 3.5200 0.0000 F 0 0 0 0 0 0 1.2700 -0.0800 0.0000 C 0 0 0 0 0 0 2.1200 -0.5700 0.0000 O 0 0 0 0 0 0 2.1200 -1.5500 0.0000 C 0 0 0 0 0 0 1.2700 -2.0400 0.0000 C 0 0 0 0 0 0 1.2700 -3.0300 0.0000 C 0 0 0 0 0 0 2.1200 -3.5200 0.0000 C 0 0 0 0 0 0 2.9700 -3.0300 0.0000 C 0 0 0 0 0 0 2.9700 -2.0400 0.0000 C 0 0 0 0 0 0 2.1200 0.4100 0.0000 C 0 0 0 0 0 0 2.9700 -0.0800 0.0000 C 0 0 0 0 0 0 3.8200 0.4100 0.0000 C 0 0 0 0 0 0 3.8200 1.3900 0.0000 C 0 0 0 0 0 0 2.9700 1.8800 0.0000 C 0 0 0 0 0 0 2.1200 1.3900 0.0000 C 0 0 0 0 0 0 2.9700 2.8600 0.0000 F 0 0 0 0 0 0 -2.1200 -2.0400 0.0000 N 0 0 0 0 0 0 -2.9700 -1.5500 0.0000 C 0 0 0 0 0 0 -2.9700 -0.5700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 31 1 0 2 3 1 0 2 29 2 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 14 15 1 0 14 22 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 26 28 1 0 29 30 1 0 30 31 2 0 M END > (3843) R895245 > (3843) C24H16F2N4O > (3843) 414.414215087891 > (3843) > (3843) 49 > (3843) C > (3843) 2 > (3843) MyriaScreenII > (3843) http://myriascreen.com/ > (3843) n12c(NC3=C(C1c1ccc(cc1)F)C(Oc1c3cccc1)c1cccc(c1)F)ncn2 > (3843) 6-(3-fluorophenyl)-7-(4-fluorophenyl)-7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4- triazolo[1,5-a]pyrimidine > (3843) 5 > (3843) 4 > (3843) 1 > (3843) -5.53595638275146 > (3843) 5.79901170730591 > (3843) 1 > (3843) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 0.0000 1.9500 0.0000 C 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 N 0 0 0 0 0 0 1.6900 0.9700 0.0000 C 0 0 0 0 0 0 1.6900 1.9500 0.0000 C 0 0 0 0 0 0 2.5300 2.4300 0.0000 C 0 0 0 0 0 0 3.3700 1.9500 0.0000 N 0 0 0 0 0 0 2.5300 0.4900 0.0000 N 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 1.6900 -0.9700 0.0000 C 0 0 0 0 0 0 1.6900 -1.9500 0.0000 C 0 0 0 0 0 0 0.8400 -2.4300 0.0000 C 0 0 0 0 0 0 0.0000 -1.9500 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 2.5300 -2.4300 0.0000 O 0 0 0 0 0 0 3.3700 -1.9500 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 N 0 0 0 0 0 0 -1.6900 0.9700 0.0000 C 0 0 0 0 0 0 -1.6900 1.9500 0.0000 C 0 0 0 0 0 0 -0.8400 2.4300 0.0000 N 0 0 0 0 0 0 -2.5300 2.4300 0.0000 C 0 0 0 0 0 0 -3.3700 1.9500 0.0000 C 0 0 0 0 0 0 -3.3700 0.9700 0.0000 C 0 0 0 0 0 0 -2.5300 0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 2 0 2 3 1 0 2 17 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 15 16 1 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (3844) R895830 > (3844) C18H13N5O > (3844) 315.334320068359 > (3844) > (3844) 49 > (3844) D > (3844) 2 > (3844) MyriaScreenII > (3844) http://myriascreen.com/ > (3844) c12c(n(c(c2C#N)N)c2cc(ccc2)OC)nc2c(n1)cccc2 > (3844) 2-amino-1-(3-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonitrile > (3844) 6 > (3844) 4 > (3844) 1 > (3844) -4.41915512084961 > (3844) 3.1756534576416 > (3844) 1 > (3844) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.0000 1.9500 0.0000 C 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 N 0 0 0 0 0 0 1.6900 0.9700 0.0000 C 0 0 0 0 0 0 1.6900 1.9500 0.0000 C 0 0 0 0 0 0 2.5300 2.4400 0.0000 C 0 0 0 0 0 0 3.3800 1.9500 0.0000 N 0 0 0 0 0 0 2.5300 0.4900 0.0000 N 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -1.9500 0.0000 C 0 0 0 0 0 0 0.8400 -2.4400 0.0000 C 0 0 0 0 0 0 1.6900 -1.9500 0.0000 C 0 0 0 0 0 0 1.6900 -0.9700 0.0000 C 0 0 0 0 0 0 2.5300 -0.4900 0.0000 O 0 0 0 0 0 0 3.3800 -0.9800 0.0000 C 0 0 0 0 0 0 4.2200 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 N 0 0 0 0 0 0 -1.6900 0.9700 0.0000 C 0 0 0 0 0 0 -1.6900 1.9500 0.0000 C 0 0 0 0 0 0 -0.8400 2.4400 0.0000 N 0 0 0 0 0 0 -2.5300 2.4400 0.0000 C 0 0 0 0 0 0 -3.3800 1.9500 0.0000 C 0 0 0 0 0 0 -3.3800 0.9700 0.0000 C 0 0 0 0 0 0 -2.5300 0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 2 0 2 3 1 0 2 18 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 19 20 2 0 19 25 1 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (3845) R895857 > (3845) C19H15N5O > (3845) 329.361206054688 > (3845) > (3845) 49 > (3845) E > (3845) 2 > (3845) MyriaScreenII > (3845) http://myriascreen.com/ > (3845) c12c(n(c(c2C#N)N)c2ccccc2OCC)nc2c(n1)cccc2 > (3845) 2-amino-1-(2-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonitrile > (3845) 6 > (3845) 4 > (3845) 2 > (3845) -4.69012832641602 > (3845) 3.84230375289917 > (3845) 1 > (3845) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 29 0 0 0 0 0 0 0 0999 V2000 0.0000 2.6200 0.0000 C 0 0 0 0 0 0 0.0000 1.6700 0.0000 C 0 0 0 0 0 0 0.8200 1.1900 0.0000 N 0 0 0 0 0 0 1.6500 1.6700 0.0000 C 0 0 0 0 0 0 1.6500 2.6200 0.0000 C 0 0 0 0 0 0 2.4700 3.0900 0.0000 C 0 0 0 0 0 0 3.3000 2.6200 0.0000 N 0 0 0 0 0 0 2.4700 1.1900 0.0000 N 0 0 0 0 0 0 0.8200 0.2400 0.0000 C 0 0 0 0 0 0 1.6500 -0.2400 0.0000 C 0 0 0 0 0 0 1.6500 -1.1900 0.0000 C 0 0 0 0 0 0 0.8200 -1.6700 0.0000 C 0 0 0 0 0 0 0.0000 -1.1900 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8200 -2.6200 0.0000 O 0 0 0 0 0 0 1.6500 -3.0900 0.0000 C 0 0 0 0 0 0 2.4700 -2.6200 0.0000 O 0 0 0 0 0 0 -0.8200 1.1900 0.0000 N 0 0 0 0 0 0 -1.6500 1.6700 0.0000 C 0 0 0 0 0 0 -1.6500 2.6200 0.0000 C 0 0 0 0 0 0 -0.8200 3.0900 0.0000 N 0 0 0 0 0 0 -2.4700 3.0900 0.0000 C 0 0 0 0 0 0 -3.3000 2.6200 0.0000 C 0 0 0 0 0 0 -3.3000 1.6700 0.0000 C 0 0 0 0 0 0 -2.4700 1.1900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 2 0 2 3 1 0 2 18 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 17 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 16 17 1 0 18 19 1 0 19 20 2 0 19 25 1 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (3846) R895881 > (3846) C18H11N5O2 > (3846) 329.317840576172 > (3846) > (3846) 49 > (3846) F > (3846) 2 > (3846) MyriaScreenII > (3846) http://myriascreen.com/ > (3846) c12c(n(c(c2C#N)N)c2cc3c(cc2)OCO3)nc2c(n1)cccc2 > (3846) 1-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-aminopyrrolo[3,2-b]quinoxaline-3-carbon itrile > (3846) 7 > (3846) 4 > (3846) 0 > (3846) -4.13811922073364 > (3846) 2.27899956703186 > (3846) 2 > (3846) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.8400 1.9500 0.0000 C 0 0 0 0 0 0 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 N 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 1.9500 0.0000 C 0 0 0 0 0 0 1.6900 2.4400 0.0000 C 0 0 0 0 0 0 2.5300 1.9500 0.0000 N 0 0 0 0 0 0 1.6900 0.4900 0.0000 N 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 -0.9700 0.0000 C 0 0 0 0 0 0 -2.5300 -1.9500 0.0000 C 0 0 0 0 0 0 -1.6900 -2.4400 0.0000 C 0 0 0 0 0 0 -0.8400 -1.9500 0.0000 C 0 0 0 0 0 0 -3.3800 -2.4400 0.0000 O 0 0 0 0 0 0 -4.2200 -1.9500 0.0000 C 0 0 0 0 0 0 -1.6900 0.4900 0.0000 N 0 0 0 0 0 0 -2.5300 0.9700 0.0000 C 0 0 0 0 0 0 -2.5300 1.9500 0.0000 C 0 0 0 0 0 0 -1.6900 2.4400 0.0000 N 0 0 0 0 0 0 -3.3800 2.4400 0.0000 C 0 0 0 0 0 0 -4.2200 1.9500 0.0000 C 0 0 0 0 0 0 -4.2200 0.9700 0.0000 C 0 0 0 0 0 0 -3.3800 0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 2 0 2 3 1 0 2 18 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 18 19 1 0 19 20 2 0 19 25 1 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (3847) R896764 > (3847) C19H15N5O > (3847) 329.361206054688 > (3847) > (3847) 49 > (3847) G > (3847) 2 > (3847) MyriaScreenII > (3847) http://myriascreen.com/ > (3847) c12c(n(c(c2C#N)N)Cc2ccc(cc2)OC)nc2c(n1)cccc2 > (3847) 2-amino-1-[(4-methoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonitrile > (3847) 6 > (3847) 4 > (3847) 1 > (3847) -4.62805986404419 > (3847) 3.61565399169922 > (3847) 1 > (3847) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 0.0000 1.9500 0.0000 C 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 N 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 1.9500 0.0000 C 0 0 0 0 0 0 2.5300 2.4300 0.0000 C 0 0 0 0 0 0 3.3700 1.9500 0.0000 N 0 0 0 0 0 0 2.5300 0.4900 0.0000 N 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 1.6800 -1.9500 0.0000 C 0 0 0 0 0 0 0.8400 -2.4300 0.0000 C 0 0 0 0 0 0 0.0000 -1.9500 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 2.5300 -2.4300 0.0000 N 0 0 0 0 0 0 -0.8400 0.4900 0.0000 N 0 0 0 0 0 0 -1.6800 0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 1.9500 0.0000 C 0 0 0 0 0 0 -0.8400 2.4300 0.0000 N 0 0 0 0 0 0 -2.5300 2.4300 0.0000 C 0 0 0 0 0 0 -3.3700 1.9500 0.0000 C 0 0 0 0 0 0 -3.3700 0.9700 0.0000 C 0 0 0 0 0 0 -2.5300 0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 2 0 2 3 1 0 2 16 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 16 17 1 0 17 18 2 0 17 23 1 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (3848) R896837 > (3848) C17H12N6 > (3848) 300.322723388672 > (3848) > (3848) 49 > (3848) H > (3848) 2 > (3848) MyriaScreenII > (3848) http://myriascreen.com/ > (3848) c12c(n(c(c2C#N)N)c2cc(ccc2)N)nc2c(n1)cccc2 > (3848) 2-amino-1-(3-aminophenyl)pyrrolo[3,2-b]quinoxaline-3-carbonitrile > (3848) 6 > (3848) 4 > (3848) 0 > (3848) -4.00598907470703 > (3848) 2.48108124732971 > (3848) 0 > (3848) 4 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.0000 2.6800 0.0000 C 0 0 0 0 0 0 0.0000 1.7100 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 N 0 0 0 0 0 0 1.6900 1.7100 0.0000 C 0 0 0 0 0 0 1.6900 2.6800 0.0000 C 0 0 0 0 0 0 2.5300 3.1700 0.0000 C 0 0 0 0 0 0 3.3800 2.6800 0.0000 N 0 0 0 0 0 0 2.5300 1.2200 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 -1.7100 0.0000 C 0 0 0 0 0 0 1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 2.5300 -1.7100 0.0000 Cl 0 0 0 0 0 0 0.8400 -2.6800 0.0000 O 0 0 0 0 0 0 1.6900 -3.1700 0.0000 C 0 0 0 0 0 0 -0.8400 1.2200 0.0000 N 0 0 0 0 0 0 -1.6900 1.7100 0.0000 C 0 0 0 0 0 0 -1.6900 2.6800 0.0000 C 0 0 0 0 0 0 -0.8400 3.1700 0.0000 N 0 0 0 0 0 0 -2.5300 3.1700 0.0000 C 0 0 0 0 0 0 -3.3800 2.6800 0.0000 C 0 0 0 0 0 0 -3.3800 1.7100 0.0000 C 0 0 0 0 0 0 -2.5300 1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 2 0 2 3 1 0 2 18 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 16 1 0 13 14 2 0 13 15 1 0 16 17 1 0 18 19 1 0 19 20 2 0 19 25 1 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (3849) R896853 > (3849) C18H12ClN5O > (3849) 349.779083251953 > (3849) > (3849) 49 > (3849) A > (3849) 3 > (3849) MyriaScreenII > (3849) http://myriascreen.com/ > (3849) c12c(n(c(c2C#N)N)c2ccc(c(c2)Cl)OC)nc2c(n1)cccc2 > (3849) 2-amino-1-(3-chloro-4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonitrile > (3849) 6 > (3849) 4 > (3849) 1 > (3849) -4.68480491638184 > (3849) 3.81158494949341 > (3849) 1 > (3849) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 0.0000 1.9500 0.0000 C 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 N 0 0 0 0 0 0 1.6900 0.9700 0.0000 C 0 0 0 0 0 0 1.6900 1.9500 0.0000 C 0 0 0 0 0 0 2.5300 2.4300 0.0000 C 0 0 0 0 0 0 3.3700 1.9500 0.0000 N 0 0 0 0 0 0 2.5300 0.4900 0.0000 N 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -1.9500 0.0000 C 0 0 0 0 0 0 0.8400 -2.4300 0.0000 C 0 0 0 0 0 0 1.6900 -1.9500 0.0000 C 0 0 0 0 0 0 1.6900 -0.9700 0.0000 C 0 0 0 0 0 0 2.5300 -2.4300 0.0000 Cl 0 0 0 0 0 0 -0.8400 -2.4300 0.0000 Cl 0 0 0 0 0 0 -0.8400 0.4900 0.0000 N 0 0 0 0 0 0 -1.6900 0.9700 0.0000 C 0 0 0 0 0 0 -1.6900 1.9500 0.0000 C 0 0 0 0 0 0 -0.8400 2.4300 0.0000 N 0 0 0 0 0 0 -2.5300 2.4300 0.0000 C 0 0 0 0 0 0 -3.3700 1.9500 0.0000 C 0 0 0 0 0 0 -3.3700 0.9700 0.0000 C 0 0 0 0 0 0 -2.5300 0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 2 0 2 3 1 0 2 17 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 15 1 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (3850) R896861 > (3850) C17H9Cl2N5 > (3850) 354.197570800781 > (3850) > (3850) 49 > (3850) B > (3850) 3 > (3850) MyriaScreenII > (3850) http://myriascreen.com/ > (3850) c12c(n(c(c2C#N)N)c2cc(cc(c2)Cl)Cl)nc2c(n1)cccc2 > (3850) 2-amino-1-(3,5-dichlorophenyl)pyrrolo[3,2-b]quinoxaline-3-carbonitrile > (3850) 5 > (3850) 4 > (3850) 0 > (3850) -4.81731843948364 > (3850) 4.34694290161133 > (3850) 0 > (3850) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 0.0000 2.6800 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 N 0 0 0 0 0 0 1.6900 1.7000 0.0000 C 0 0 0 0 0 0 1.6900 2.6800 0.0000 C 0 0 0 0 0 0 2.5300 3.1600 0.0000 C 0 0 0 0 0 0 3.3700 2.6800 0.0000 N 0 0 0 0 0 0 2.5300 1.2200 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2200 0.0000 N 0 0 0 0 0 0 -0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 -2.6800 0.0000 C 0 0 0 0 0 0 0.0000 -3.1600 0.0000 O 0 0 0 0 0 0 0.8400 -2.6800 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 1.2200 0.0000 N 0 0 0 0 0 0 -1.6900 1.7000 0.0000 C 0 0 0 0 0 0 -1.6900 2.6800 0.0000 C 0 0 0 0 0 0 -0.8400 3.1600 0.0000 N 0 0 0 0 0 0 -2.5300 3.1600 0.0000 C 0 0 0 0 0 0 -3.3700 2.6800 0.0000 C 0 0 0 0 0 0 -3.3700 1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 2 0 2 3 1 0 2 17 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (3851) R897140 > (3851) C17H18N6O > (3851) 322.369750976563 > (3851) > (3851) 49 > (3851) C > (3851) 3 > (3851) MyriaScreenII > (3851) http://myriascreen.com/ > (3851) c12c(n(c(c2C#N)N)CCN2CCOCC2)nc2c(n1)cccc2 > (3851) 2-amino-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]quinoxaline-3-carbonitrile > (3851) 7 > (3851) 4 > (3851) 2 > (3851) -3.86578989028931 > (3851) 1.15569317340851 > (3851) 1 > (3851) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 0.0000 2.4300 0.0000 C 0 0 0 0 0 0 0.0000 1.4600 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 N 0 0 0 0 0 0 1.6900 1.4600 0.0000 C 0 0 0 0 0 0 1.6900 2.4300 0.0000 C 0 0 0 0 0 0 2.5300 2.9200 0.0000 C 0 0 0 0 0 0 3.3700 2.4300 0.0000 N 0 0 0 0 0 0 2.5300 0.9700 0.0000 N 0 0 0 0 0 0 0.8400 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -1.4600 0.0000 C 0 0 0 0 0 0 0.8400 -1.9500 0.0000 C 0 0 0 0 0 0 1.6900 -1.4600 0.0000 C 0 0 0 0 0 0 1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 2.5300 -1.9500 0.0000 Cl 0 0 0 0 0 0 0.8400 -2.9200 0.0000 Cl 0 0 0 0 0 0 -0.8400 0.9700 0.0000 N 0 0 0 0 0 0 -1.6900 1.4600 0.0000 C 0 0 0 0 0 0 -1.6900 2.4300 0.0000 C 0 0 0 0 0 0 -0.8400 2.9200 0.0000 N 0 0 0 0 0 0 -2.5300 2.9200 0.0000 C 0 0 0 0 0 0 -3.3700 2.4300 0.0000 C 0 0 0 0 0 0 -3.3700 1.4600 0.0000 C 0 0 0 0 0 0 -2.5300 0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 2 0 2 3 1 0 2 17 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 16 1 0 13 14 2 0 13 15 1 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (3852) R897175 > (3852) C17H9Cl2N5 > (3852) 354.197570800781 > (3852) > (3852) 49 > (3852) D > (3852) 3 > (3852) MyriaScreenII > (3852) http://myriascreen.com/ > (3852) c12c(n(c(c2C#N)N)c2ccc(c(c2)Cl)Cl)nc2c(n1)cccc2 > (3852) 2-amino-1-(3,4-dichlorophenyl)pyrrolo[3,2-b]quinoxaline-3-carbonitrile > (3852) 5 > (3852) 4 > (3852) 0 > (3852) -4.80160284042358 > (3852) 4.30767583847046 > (3852) 0 > (3852) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 0.0000 1.9500 0.0000 C 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 N 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 1.9500 0.0000 C 0 0 0 0 0 0 2.5300 2.4300 0.0000 C 0 0 0 0 0 0 3.3700 1.9500 0.0000 N 0 0 0 0 0 0 2.5300 0.4900 0.0000 N 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -1.9500 0.0000 C 0 0 0 0 0 0 0.8400 -2.4300 0.0000 C 0 0 0 0 0 0 1.6800 -1.9500 0.0000 C 0 0 0 0 0 0 1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 2.5300 -2.4300 0.0000 Cl 0 0 0 0 0 0 -0.8400 0.4900 0.0000 N 0 0 0 0 0 0 -1.6800 0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 1.9500 0.0000 C 0 0 0 0 0 0 -0.8400 2.4300 0.0000 N 0 0 0 0 0 0 -2.5300 2.4300 0.0000 C 0 0 0 0 0 0 -3.3700 1.9500 0.0000 C 0 0 0 0 0 0 -3.3700 0.9700 0.0000 C 0 0 0 0 0 0 -2.5300 0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 2 0 2 3 1 0 2 16 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 16 17 1 0 17 18 2 0 17 23 1 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (3853) R897191 > (3853) C17H10ClN5 > (3853) 319.752807617188 > (3853) > (3853) 49 > (3853) E > (3853) 3 > (3853) MyriaScreenII > (3853) http://myriascreen.com/ > (3853) c12c(n(c(c2C#N)N)c2cccc(c2)Cl)nc2c(n1)cccc2 > (3853) 2-amino-1-(3-chlorophenyl)pyrrolo[3,2-b]quinoxaline-3-carbonitrile > (3853) 5 > (3853) 4 > (3853) 0 > (3853) -4.55756044387817 > (3853) 3.75168824195862 > (3853) 0 > (3853) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.0000 2.6800 0.0000 C 0 0 0 0 0 0 0.0000 1.7100 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 N 0 0 0 0 0 0 1.6900 1.7100 0.0000 C 0 0 0 0 0 0 1.6900 2.6800 0.0000 C 0 0 0 0 0 0 2.5300 3.1700 0.0000 C 0 0 0 0 0 0 3.3800 2.6800 0.0000 N 0 0 0 0 0 0 2.5300 1.2200 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 -1.7100 0.0000 C 0 0 0 0 0 0 1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 2.5300 -1.7100 0.0000 O 0 0 0 0 0 0 3.3800 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 -2.6800 0.0000 O 0 0 0 0 0 0 0.0000 -3.1700 0.0000 C 0 0 0 0 0 0 -0.8400 1.2200 0.0000 N 0 0 0 0 0 0 -1.6900 1.7100 0.0000 C 0 0 0 0 0 0 -1.6900 2.6800 0.0000 C 0 0 0 0 0 0 -0.8400 3.1700 0.0000 N 0 0 0 0 0 0 -2.5300 3.1700 0.0000 C 0 0 0 0 0 0 -3.3800 2.6800 0.0000 C 0 0 0 0 0 0 -3.3800 1.7100 0.0000 C 0 0 0 0 0 0 -2.5300 1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 22 2 0 2 3 1 0 2 19 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 17 1 0 13 14 2 0 13 15 1 0 15 16 1 0 17 18 1 0 19 20 1 0 20 21 2 0 20 26 1 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (3854) R897248 > (3854) C19H15N5O2 > (3854) 345.360595703125 > (3854) > (3854) 49 > (3854) F > (3854) 3 > (3854) MyriaScreenII > (3854) http://myriascreen.com/ > (3854) c12c(n(c(c2C#N)N)c2ccc(c(c2)OC)OC)nc2c(n1)cccc2 > (3854) 2-amino-1-(3,4-dimethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonitrile > (3854) 7 > (3854) 4 > (3854) 2 > (3854) -4.40884637832642 > (3854) 2.79549860954285 > (3854) 2 > (3854) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 0.0000 1.9400 0.0000 C 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 N 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 1.9400 0.0000 C 0 0 0 0 0 0 2.5200 2.4300 0.0000 C 0 0 0 0 0 0 3.3700 1.9400 0.0000 N 0 0 0 0 0 0 2.5200 0.4900 0.0000 N 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -1.9400 0.0000 C 0 0 0 0 0 0 0.8400 -2.4300 0.0000 C 0 0 0 0 0 0 1.6800 -1.9400 0.0000 C 0 0 0 0 0 0 1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 N 0 0 0 0 0 0 -1.6800 0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 1.9400 0.0000 C 0 0 0 0 0 0 -0.8400 2.4300 0.0000 N 0 0 0 0 0 0 -2.5200 2.4300 0.0000 C 0 0 0 0 0 0 -3.3700 1.9400 0.0000 C 0 0 0 0 0 0 -3.3700 0.9700 0.0000 C 0 0 0 0 0 0 -2.5200 0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 2 0 2 3 1 0 2 15 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 2 0 16 22 1 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (3855) R897256 > (3855) C17H11N5 > (3855) 285.308044433594 > (3855) > (3855) 49 > (3855) G > (3855) 3 > (3855) MyriaScreenII > (3855) http://myriascreen.com/ > (3855) c12c(n(c(c2C#N)N)c2ccccc2)nc2c(n1)cccc2 > (3855) 2-amino-1-phenylpyrrolo[3,2-b]quinoxaline-3-carbonitrile > (3855) 5 > (3855) 4 > (3855) 0 > (3855) -4.26075172424316 > (3855) 3.02653861045837 > (3855) 0 > (3855) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.0000 2.4400 0.0000 C 0 0 0 0 0 0 0.0000 1.4600 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 N 0 0 0 0 0 0 1.6900 1.4600 0.0000 C 0 0 0 0 0 0 1.6900 2.4400 0.0000 C 0 0 0 0 0 0 2.5300 2.9200 0.0000 C 0 0 0 0 0 0 3.3800 2.4400 0.0000 N 0 0 0 0 0 0 2.5300 0.9700 0.0000 N 0 0 0 0 0 0 0.8400 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -1.4600 0.0000 C 0 0 0 0 0 0 0.8400 -1.9500 0.0000 C 0 0 0 0 0 0 1.6900 -1.4600 0.0000 C 0 0 0 0 0 0 1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 -1.9500 0.0000 C 0 0 0 0 0 0 -1.6900 -1.4600 0.0000 C 0 0 0 0 0 0 -0.8400 -2.9200 0.0000 O 0 0 0 0 0 0 -0.8400 0.9700 0.0000 N 0 0 0 0 0 0 -1.6900 1.4600 0.0000 C 0 0 0 0 0 0 -1.6900 2.4400 0.0000 C 0 0 0 0 0 0 -0.8400 2.9200 0.0000 N 0 0 0 0 0 0 -2.5300 2.9200 0.0000 C 0 0 0 0 0 0 -3.3800 2.4400 0.0000 C 0 0 0 0 0 0 -3.3800 1.4600 0.0000 C 0 0 0 0 0 0 -2.5300 0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 2 0 2 3 1 0 2 18 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 15 16 1 0 15 17 2 0 18 19 1 0 19 20 2 0 19 25 1 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (3856) R897302 > (3856) C19H13N5O > (3856) 327.345306396484 > (3856) > (3856) 49 > (3856) H > (3856) 3 > (3856) MyriaScreenII > (3856) http://myriascreen.com/ > (3856) c12c(n(c(c2C#N)N)c2cc(ccc2)C(C)=O)nc2c(n1)cccc2 > (3856) 1-(3-acetylphenyl)-2-aminopyrrolo[3,2-b]quinoxaline-3-carbonitrile > (3856) 6 > (3856) 4 > (3856) 1 > (3856) -4.42317914962769 > (3856) 2.94660425186157 > (3856) 1 > (3856) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -0.8500 1.4700 0.0000 C 0 0 0 0 0 0 -0.8500 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.8500 0.4900 0.0000 C 0 0 0 0 0 0 0.8500 1.4700 0.0000 C 0 0 0 0 0 0 1.7000 1.9600 0.0000 S 0 0 0 0 0 0 1.7000 2.9400 0.0000 O 0 0 0 0 0 0 1.7000 0.9800 0.0000 O 0 0 0 0 0 0 2.5400 1.4700 0.0000 C 0 0 0 0 0 0 2.5400 0.4900 0.0000 C 0 0 0 0 0 0 3.3900 0.0000 0.0000 C 0 0 0 0 0 0 4.2400 0.4900 0.0000 C 0 0 0 0 0 0 4.2400 1.4700 0.0000 C 0 0 0 0 0 0 3.3900 1.9600 0.0000 C 0 0 0 0 0 0 1.7000 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 -0.9800 0.0000 C 0 0 0 0 0 0 0.8500 -1.4700 0.0000 C 0 0 0 0 0 0 -0.8500 -1.4700 0.0000 C 0 0 0 0 0 0 -0.8500 -2.4500 0.0000 C 0 0 0 0 0 0 -1.7000 -2.9400 0.0000 C 0 0 0 0 0 0 -2.5500 -2.4500 0.0000 C 0 0 0 0 0 0 -2.5500 -1.4700 0.0000 C 0 0 0 0 0 0 -1.7000 -0.9800 0.0000 C 0 0 0 0 0 0 -1.7000 0.0000 0.0000 N 0 0 0 0 0 0 -2.5400 0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 1.4700 0.0000 C 0 0 0 0 0 0 -1.7000 1.9600 0.0000 N 0 0 0 0 0 0 -3.3900 1.9600 0.0000 C 0 0 0 0 0 0 -4.2400 1.4700 0.0000 C 0 0 0 0 0 0 -4.2400 0.4900 0.0000 C 0 0 0 0 0 0 -3.3900 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 27 2 0 2 3 1 0 2 24 2 0 3 4 1 0 3 16 1 0 4 5 2 0 4 15 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 1 0 16 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 25 1 0 25 26 2 0 25 31 1 0 26 27 1 0 26 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 M END > (3857) R897418 > (3857) C24H20N4O2S > (3857) 428.514556884766 > (3857) > (3857) 49 > (3857) A > (3857) 4 > (3857) MyriaScreenII > (3857) http://myriascreen.com/ > (3857) c12c(n(c(c2S(=O)(=O)c2ccccc2)N)C(C)c2ccccc2)nc2c(n1)cccc2 > (3857) 1-(phenylethyl)-3-(phenylsulfonyl)pyrrolo[3,2-b]quinoxaline-2-ylamine > (3857) 6 > (3857) 4 > (3857) 2 > (3857) -5.69461250305176 > (3857) 5.47915601730347 > (3857) 2 > (3857) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 2.5100 1.6900 0.0000 C 0 0 0 0 0 0 3.3500 1.2100 0.0000 N 0 0 0 0 0 0 2.5100 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -1.6900 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 O 0 0 0 0 0 0 -1.6800 -1.6900 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 1.6900 0.0000 N 0 0 0 0 0 0 -2.5100 1.6900 0.0000 C 0 0 0 0 0 0 -3.3500 1.2100 0.0000 C 0 0 0 0 0 0 -3.3500 0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 2 0 2 3 1 0 2 13 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (3858) R897574 > (3858) C14H13N5O > (3858) 267.290313720703 > (3858) > (3858) 49 > (3858) B > (3858) 4 > (3858) MyriaScreenII > (3858) http://myriascreen.com/ > (3858) c12c(n(c(c2C#N)N)CCOC)nc2c(n1)cccc2 > (3858) 2-amino-1-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carbonitrile > (3858) 6 > (3858) 4 > (3858) 3 > (3858) -3.60238170623779 > (3858) 1.25597834587097 > (3858) 1 > (3858) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -0.8500 2.4500 0.0000 C 0 0 0 0 0 0 -0.8500 1.4700 0.0000 C 0 0 0 0 0 0 0.0000 0.9800 0.0000 N 0 0 0 0 0 0 0.8500 1.4700 0.0000 C 0 0 0 0 0 0 0.8500 2.4500 0.0000 C 0 0 0 0 0 0 1.7000 2.9400 0.0000 C 0 0 0 0 0 0 2.5400 2.4500 0.0000 N 0 0 0 0 0 0 1.7000 0.9800 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8500 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 -1.4700 0.0000 C 0 0 0 0 0 0 0.0000 -1.9600 0.0000 C 0 0 0 0 0 0 0.8500 -1.4700 0.0000 C 0 0 0 0 0 0 0.8500 -0.4900 0.0000 C 0 0 0 0 0 0 1.7000 -1.9600 0.0000 S 0 0 0 0 0 0 1.7000 -2.9400 0.0000 O 0 0 0 0 0 0 1.7000 -0.9800 0.0000 O 0 0 0 0 0 0 2.5400 -1.4700 0.0000 N 0 0 0 0 0 0 3.3900 -1.9600 0.0000 C 0 0 0 0 0 0 4.2400 -1.4700 0.0000 C 0 0 0 0 0 0 4.2400 -0.4900 0.0000 O 0 0 0 0 0 0 3.3900 0.0000 0.0000 C 0 0 0 0 0 0 2.5400 -0.4900 0.0000 C 0 0 0 0 0 0 -1.7000 0.9800 0.0000 N 0 0 0 0 0 0 -2.5400 1.4700 0.0000 C 0 0 0 0 0 0 -2.5400 2.4500 0.0000 C 0 0 0 0 0 0 -1.7000 2.9400 0.0000 N 0 0 0 0 0 0 -3.3900 2.9400 0.0000 C 0 0 0 0 0 0 -4.2400 2.4500 0.0000 C 0 0 0 0 0 0 -4.2400 1.4700 0.0000 C 0 0 0 0 0 0 -3.3900 0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 27 2 0 2 3 1 0 2 24 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 24 25 1 0 25 26 2 0 25 31 1 0 26 27 1 0 26 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 M END > (3859) R897604 > (3859) C21H18N6O3S > (3859) 434.478546142578 > (3859) > (3859) 49 > (3859) C > (3859) 4 > (3859) MyriaScreenII > (3859) http://myriascreen.com/ > (3859) c12c(n(c(c2C#N)N)c2cccc(c2)S(=O)(=O)N2CCOCC2)nc2c(n1)cccc2 > (3859) 2-amino-1-[3-(morpholin-4-ylsulfonyl)phenyl]pyrrolo[3,2-b]quinoxaline-3-carbon itrile > (3859) 9 > (3859) 4 > (3859) 1 > (3859) -4.5142297744751 > (3859) 1.73007130622864 > (3859) 3 > (3859) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 0.0000 3.4200 0.0000 C 0 0 0 0 0 0 0.0000 2.4400 0.0000 C 0 0 0 0 0 0 0.8500 1.9600 0.0000 N 0 0 0 0 0 0 1.6900 2.4400 0.0000 C 0 0 0 0 0 0 1.6900 3.4200 0.0000 C 0 0 0 0 0 0 2.5400 3.9100 0.0000 C 0 0 0 0 0 0 3.3900 3.4200 0.0000 N 0 0 0 0 0 0 2.5400 1.9600 0.0000 N 0 0 0 0 0 0 0.8500 0.9800 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.8500 -0.9800 0.0000 C 0 0 0 0 0 0 1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 1.6900 0.4900 0.0000 C 0 0 0 0 0 0 0.8500 -1.9500 0.0000 N 0 0 0 0 0 0 0.0000 -2.4400 0.0000 C 0 0 0 0 0 0 0.0000 -3.4200 0.0000 C 0 0 0 0 0 0 0.8500 -3.9100 0.0000 C 0 0 0 0 0 0 1.6900 -3.4200 0.0000 C 0 0 0 0 0 0 1.6900 -2.4400 0.0000 C 0 0 0 0 0 0 -0.8500 1.9600 0.0000 N 0 0 0 0 0 0 -1.6900 2.4400 0.0000 C 0 0 0 0 0 0 -1.6900 3.4200 0.0000 C 0 0 0 0 0 0 -0.8500 3.9100 0.0000 N 0 0 0 0 0 0 -2.5400 3.9100 0.0000 C 0 0 0 0 0 0 -3.3900 3.4200 0.0000 C 0 0 0 0 0 0 -3.3900 2.4400 0.0000 C 0 0 0 0 0 0 -2.5400 1.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 24 2 0 2 3 1 0 2 21 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 22 23 2 0 22 28 1 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (3860) R897787 > (3860) C22H20N6 > (3860) 368.441253662109 > (3860) > (3860) 49 > (3860) D > (3860) 4 > (3860) MyriaScreenII > (3860) http://myriascreen.com/ > (3860) c12c(n(c(c2C#N)N)c2ccc(cc2)N2CCCCC2)nc2c(n1)cccc2 > (3860) 2-amino-1-(4-piperidylphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonitrile > (3860) 6 > (3860) 4 > (3860) 0 > (3860) -5.23797798156738 > (3860) 4.76510190963745 > (3860) 0 > (3860) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 30 0 0 0 0 0 0 0 0999 V2000 0.0000 2.6800 0.0000 C 0 0 0 0 0 0 0.0000 1.7100 0.0000 C 0 0 0 0 0 0 0.8500 1.2200 0.0000 N 0 0 0 0 0 0 1.6900 1.7100 0.0000 C 0 0 0 0 0 0 1.6900 2.6800 0.0000 C 0 0 0 0 0 0 2.5400 3.1700 0.0000 C 0 0 0 0 0 0 3.3800 2.6800 0.0000 N 0 0 0 0 0 0 2.5400 1.2200 0.0000 N 0 0 0 0 0 0 0.8500 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.8500 -1.7100 0.0000 C 0 0 0 0 0 0 1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 2.5400 -1.7100 0.0000 O 0 0 0 0 0 0 2.5400 -2.6800 0.0000 C 0 0 0 0 0 0 1.6900 -3.1700 0.0000 C 0 0 0 0 0 0 0.8500 -2.6800 0.0000 O 0 0 0 0 0 0 -0.8400 1.2200 0.0000 N 0 0 0 0 0 0 -1.6900 1.7100 0.0000 C 0 0 0 0 0 0 -1.6900 2.6800 0.0000 C 0 0 0 0 0 0 -0.8400 3.1700 0.0000 N 0 0 0 0 0 0 -2.5400 3.1700 0.0000 C 0 0 0 0 0 0 -3.3800 2.6800 0.0000 C 0 0 0 0 0 0 -3.3800 1.7100 0.0000 C 0 0 0 0 0 0 -2.5400 1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 22 2 0 2 3 1 0 2 19 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 20 21 2 0 20 26 1 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (3861) R897841 > (3861) C19H13N5O2 > (3861) 343.3447265625 > (3861) > (3861) 49 > (3861) E > (3861) 4 > (3861) MyriaScreenII > (3861) http://myriascreen.com/ > (3861) c12c(n(c(c2C#N)N)c2ccc3c(c2)OCCO3)nc2c(n1)cccc2 > (3861) 1-(2H,3H-benzo[e]1,4-dioxin-6-yl)-2-aminopyrrolo[3,2-b]quinoxaline-3-carbonitr ile > (3861) 7 > (3861) 4 > (3861) 0 > (3861) -4.41896677017212 > (3861) 2.94754433631897 > (3861) 2 > (3861) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 0.4200 1.4600 0.0000 C 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 0 0 0 0 1.2700 0.0000 0.0000 N 0 0 0 0 0 0 2.1100 0.4900 0.0000 C 0 0 0 0 0 0 2.1100 1.4600 0.0000 C 0 0 0 0 0 0 2.9500 1.9500 0.0000 C 0 0 0 0 0 0 2.9500 2.9200 0.0000 N 0 0 0 0 0 0 2.9500 0.0000 0.0000 N 0 0 0 0 0 0 1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -1.4600 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 -1.2700 -1.4600 0.0000 C 0 0 0 0 0 0 -1.2700 -2.4300 0.0000 C 0 0 0 0 0 0 -0.4200 -2.9200 0.0000 C 0 0 0 0 0 0 0.4200 -2.4300 0.0000 C 0 0 0 0 0 0 -2.1100 -2.9200 0.0000 F 0 0 0 0 0 0 -0.4200 0.0000 0.0000 N 0 0 0 0 0 0 -1.2600 0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 1.4600 0.0000 C 0 0 0 0 0 0 -0.4200 1.9500 0.0000 N 0 0 0 0 0 0 -2.1100 1.9500 0.0000 C 0 0 0 0 0 0 -2.9500 1.4600 0.0000 C 0 0 0 0 0 0 -2.9500 0.4900 0.0000 C 0 0 0 0 0 0 -2.1100 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 2 0 2 3 1 0 2 17 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (3862) R898171 > (3862) C18H12FN5 > (3862) 317.325378417969 > (3862) > (3862) 49 > (3862) F > (3862) 4 > (3862) MyriaScreenII > (3862) http://myriascreen.com/ > (3862) c12c(n(c(c2C#N)N)Cc2ccc(cc2)F)nc2c(n1)cccc2 > (3862) 2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonitrile > (3862) 5 > (3862) 4 > (3862) 1 > (3862) -4.56422281265259 > (3862) 3.74761128425598 > (3862) 0 > (3862) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.4200 2.6800 0.0000 C 0 0 0 0 0 0 0.4200 1.7100 0.0000 C 0 0 0 0 0 0 1.2700 1.2200 0.0000 N 0 0 0 0 0 0 2.1100 1.7100 0.0000 C 0 0 0 0 0 0 2.1100 2.6800 0.0000 C 0 0 0 0 0 0 2.9500 3.1700 0.0000 C 0 0 0 0 0 0 2.9500 4.1400 0.0000 N 0 0 0 0 0 0 2.9500 1.2200 0.0000 N 0 0 0 0 0 0 1.2700 0.2400 0.0000 C 0 0 0 0 0 0 2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 1.2700 -1.7100 0.0000 C 0 0 0 0 0 0 1.2700 -2.6800 0.0000 C 0 0 0 0 0 0 2.1100 -3.1700 0.0000 C 0 0 0 0 0 0 2.9500 -2.6800 0.0000 C 0 0 0 0 0 0 2.9500 -1.7100 0.0000 C 0 0 0 0 0 0 2.1100 -4.1400 0.0000 F 0 0 0 0 0 0 -0.4200 1.2200 0.0000 N 0 0 0 0 0 0 -1.2700 1.7100 0.0000 C 0 0 0 0 0 0 -1.2700 2.6800 0.0000 C 0 0 0 0 0 0 -0.4200 3.1700 0.0000 N 0 0 0 0 0 0 -2.1100 3.1700 0.0000 C 0 0 0 0 0 0 -2.9500 2.6800 0.0000 C 0 0 0 0 0 0 -2.9500 1.7100 0.0000 C 0 0 0 0 0 0 -2.1100 1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 2 0 2 3 1 0 2 18 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 18 19 1 0 19 20 2 0 19 25 1 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (3863) R898198 > (3863) C19H14FN5 > (3863) 331.352264404297 > (3863) > (3863) 49 > (3863) G > (3863) 4 > (3863) MyriaScreenII > (3863) http://myriascreen.com/ > (3863) c12c(n(c(c2C#N)N)CCc2ccc(cc2)F)nc2c(n1)cccc2 > (3863) 2-amino-1-[2-(4-fluorophenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carbonitrile > (3863) 5 > (3863) 4 > (3863) 2 > (3863) -4.77258253097534 > (3863) 4.16879749298096 > (3863) 0 > (3863) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 0.0000 0.5000 0.0000 N 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 2.5000 0.0000 C 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 O 0 0 0 0 0 0 4.3300 1.0000 0.0000 C 0 0 0 0 0 0 4.3300 2.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.5000 0.0000 O 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 N 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 N 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 O 0 0 0 0 0 0 -3.4600 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 11 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 12 17 2 0 13 14 2 0 13 21 1 0 14 15 1 0 14 18 1 0 15 16 2 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 22 24 2 0 M CHG 2 22 1 23 -1 M END > (3864) R898651 > (3864) C16H12N4O4 > (3864) 324.295837402344 > (3864) > (3864) 49 > (3864) H > (3864) 4 > (3864) MyriaScreenII > (3864) http://myriascreen.com/ > (3864) N(c1ccc2c(c1)OCCO2)c1c2c(ncn1)ccc(c2)[N+]([O-])=O > (3864) 2H,3H-benzo[e]1,4-dioxin-6-yl(6-nitroquinazolin-4-yl)amine > (3864) 8 > (3864) 4 > (3864) 0 > (3864) -3.85397148132324 > (3864) 1.71835052967072 > (3864) 4 > (3864) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 -0.4200 -1.9300 0.0000 C 0 0 0 0 0 0 0.4200 -2.4100 0.0000 N 0 0 0 0 0 0 1.2500 -1.9300 0.0000 C 0 0 0 0 0 0 1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 -0.4200 0.9600 0.0000 C 0 0 0 0 0 0 -1.2500 2.4100 0.0000 C 0 0 0 0 0 0 -2.0800 1.9300 0.0000 C 0 0 0 0 0 0 -2.0800 0.9600 0.0000 S 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -2.9200 0.4800 0.0000 O 0 0 0 0 0 0 -2.9200 1.4400 0.0000 O 0 0 0 0 0 0 2.0800 -0.4800 0.0000 N 0 0 0 0 0 0 2.0800 0.4800 0.0000 O 0 0 0 0 0 0 2.9200 -0.9600 0.0000 O 0 0 0 0 0 0 2.0800 -2.4100 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 18 1 0 5 6 2 0 5 15 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 11 14 2 0 15 16 2 0 15 17 1 0 M CHG 2 15 1 17 -1 M END > (3865) R900656 > (3865) C8H11N5O4S > (3865) 273.272644042969 > (3865) > (3865) 49 > (3865) A > (3865) 5 > (3865) MyriaScreenII > (3865) http://myriascreen.com/ > (3865) n1cnc(c(c1NC1CS(CC1)(=O)=O)[N+](=O)[O-])N > (3865) 3-[(6-amino-5-nitropyrimidin-4-yl)amino]thiolane-1,1-dione > (3865) 9 > (3865) 4 > (3865) 1 > (3865) -2.04087924957275 > (3865) -2.87214636802673 > (3865) 4 > (3865) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.6800 0.4900 0.0000 N 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 1.9500 0.0000 C 0 0 0 0 0 0 2.5300 1.9500 0.0000 C 0 0 0 0 0 0 2.5200 0.9700 0.0000 N 0 0 0 0 0 0 3.3700 2.4300 0.0000 C 0 0 0 0 0 0 0.0000 2.4300 0.0000 S 0 0 0 0 0 0 -0.8400 1.9500 0.0000 C 0 0 0 0 0 0 -1.6800 2.4300 0.0000 C 0 0 0 0 0 0 -2.5300 1.9500 0.0000 C 0 0 0 0 0 0 -2.5300 0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 -3.3700 0.4900 0.0000 Cl 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 1.6900 -0.4900 0.0000 S 0 0 0 0 0 0 0.8400 -0.9700 0.0000 O 0 0 0 0 0 0 2.5300 -0.9700 0.0000 C 0 0 0 0 0 0 3.3700 -0.4800 0.0000 C 0 0 0 0 0 0 4.2100 -0.9700 0.0000 C 0 0 0 0 0 0 4.2200 -1.9400 0.0000 C 0 0 0 0 0 0 3.3800 -2.4300 0.0000 C 0 0 0 0 0 0 2.5300 -1.9400 0.0000 C 0 0 0 0 0 0 0.8400 0.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 2 0 2 15 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 2 0 16 18 1 0 16 24 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (3866) R907847 > (3866) C17H15ClN2O2S2 > (3866) 378.903076171875 > (3866) > (3866) 49 > (3866) B > (3866) 5 > (3866) MyriaScreenII > (3866) http://myriascreen.com/ > (3866) n1(c(c(c(n1)C)Sc1ccc(cc1)Cl)C)S(=O)(c1ccccc1)=O > (3866) 4-(4-chlorophenylthio)-3,5-dimethyl-1-(phenylsulfonyl)pyrazole > (3866) 4 > (3866) 4 > (3866) 1 > (3866) -5.36839818954468 > (3866) 5.67231369018555 > (3866) 2 > (3866) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 N 0 0 0 0 0 0 -2.6000 1.7500 0.0000 O 0 0 0 0 0 0 -4.3300 1.7500 0.0000 O 0 0 0 0 0 0 -1.7300 0.2500 0.0000 O 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 O 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 O 0 0 0 0 0 0 0.0000 -1.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 23 1 0 16 17 2 0 17 18 1 0 17 22 1 0 18 19 2 0 18 20 1 0 20 21 1 0 M CHG 2 7 1 8 -1 M END > (3867) R908584 > (3867) C16H15NO6 > (3867) 317.298248291016 > (3867) > (3867) 49 > (3867) C > (3867) 5 > (3867) MyriaScreenII > (3867) http://myriascreen.com/ > (3867) c1cccc(c1[N+]([O-])=O)OCC(=O)c1c(cc(c(c1)CC)O)O > (3867) 1-(5-ethyl-2,4-dihydroxyphenyl)-2-(2-nitrophenoxy)ethan-1-one > (3867) 7 > (3867) 4 > (3867) 7 > (3867) -4.00819540023804 > (3867) 2.96007013320923 > (3867) 6 > (3867) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 2.9400 1.4500 0.0000 S 0 0 0 0 0 0 2.1000 1.9400 0.0000 C 0 0 0 0 0 0 2.1000 2.9100 0.0000 N 0 0 0 0 0 0 0.4200 2.9100 0.0000 N 0 0 0 0 0 0 0.4200 1.9400 0.0000 C 0 0 0 0 0 0 1.2600 1.4500 0.0000 N 0 0 0 0 0 0 1.2600 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 1.2600 -1.4500 0.0000 C 0 0 0 0 0 0 2.1000 -0.9700 0.0000 C 0 0 0 0 0 0 2.1000 0.0000 0.0000 C 0 0 0 0 0 0 1.2600 -2.4200 0.0000 O 0 0 0 0 0 0 0.4200 -2.9100 0.0000 C 0 0 0 0 0 0 -0.4200 1.4500 0.0000 C 0 0 0 0 0 0 -1.2600 1.9400 0.0000 C 0 0 0 0 0 0 -2.1000 1.4500 0.0000 C 0 0 0 0 0 0 -2.1000 0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 -2.9400 0.0000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (3868) R909564 > (3868) C15H12ClN3OS > (3868) 317.798614501953 > (3868) > (3868) 49 > (3868) D > (3868) 5 > (3868) MyriaScreenII > (3868) http://myriascreen.com/ > (3868) Sc1nnc(n1c1ccc(cc1)OC)c1ccc(cc1)Cl > (3868) 5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-thiol > (3868) 4 > (3868) 4 > (3868) 1 > (3868) -4.59113788604736 > (3868) 4.06925439834595 > (3868) 1 > (3868) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.2600 -1.7000 0.0000 N 0 0 0 0 0 0 -2.1100 -1.2200 0.0000 N 0 0 0 0 0 0 -2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2200 0.0000 C 0 0 0 0 0 0 0.4100 -1.7000 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 O 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -1.2200 0.0000 C 0 0 0 0 0 0 2.1100 -1.7000 0.0000 C 0 0 0 0 0 0 2.9500 -1.2200 0.0000 C 0 0 0 0 0 0 2.9500 -0.2400 0.0000 C 0 0 0 0 0 0 2.1100 0.2400 0.0000 C 0 0 0 0 0 0 3.7900 -1.7000 0.0000 C 0 0 0 0 0 0 4.6300 -1.2200 0.0000 C 0 0 0 0 0 0 5.4800 -1.7000 0.0000 C 0 0 0 0 0 0 -2.9500 0.2400 0.0000 C 0 0 0 0 0 0 -3.7900 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6300 0.2400 0.0000 C 0 0 0 0 0 0 -4.6300 1.2200 0.0000 C 0 0 0 0 0 0 -3.7900 1.7000 0.0000 C 0 0 0 0 0 0 -2.9500 1.2200 0.0000 C 0 0 0 0 0 0 -5.4800 1.7000 0.0000 O 0 0 0 0 0 0 -3.7900 -1.2200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 17 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 15 16 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 24 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (3869) R910597 > (3869) C19H20N2O3 > (3869) 324.379486083984 > (3869) > (3869) 49 > (3869) E > (3869) 5 > (3869) MyriaScreenII > (3869) http://myriascreen.com/ > (3869) [nH]1nc(c(c1C)Oc1ccc(cc1)CCC)c1c(cc(cc1)O)O > (3869) 4-[5-methyl-4-(4-propylphenoxy)pyrazol-3-yl]benzene-1,3-diol > (3869) 5 > (3869) 4 > (3869) 5 > (3869) -4.64193487167358 > (3869) 5.05685186386108 > (3869) 3 > (3869) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.8400 0.4900 0.0000 N 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 1.9500 0.0000 C 0 0 0 0 0 0 1.6900 1.9500 0.0000 C 0 0 0 0 0 0 1.6800 0.9700 0.0000 N 0 0 0 0 0 0 2.5300 2.4300 0.0000 C 0 0 0 0 0 0 -0.8400 2.4300 0.0000 S 0 0 0 0 0 0 -0.8400 3.4100 0.0000 C 0 0 0 0 0 0 0.0000 3.8900 0.0000 C 0 0 0 0 0 0 0.0000 4.8700 0.0000 C 0 0 0 0 0 0 -0.8400 5.3600 0.0000 C 0 0 0 0 0 0 -1.6900 4.8700 0.0000 C 0 0 0 0 0 0 -1.6900 3.8900 0.0000 C 0 0 0 0 0 0 -0.8400 6.3300 0.0000 Cl 0 0 0 0 0 0 -0.8400 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 -0.4900 0.0000 S 0 0 0 0 0 0 1.6900 -0.9700 0.0000 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0.0000 -0.9800 0.0000 C 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 -0.9800 0.0000 C 0 0 0 0 0 0 -1.6900 -1.9500 0.0000 C 0 0 0 0 0 0 -0.8400 -2.4400 0.0000 C 0 0 0 0 0 0 0.0000 -1.9500 0.0000 C 0 0 0 0 0 0 -2.5300 -2.4400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 2 0 2 15 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 M END > (3870) R911836 > (3870) C17H14Cl2N2O2S2 > (3870) 413.347839355469 > (3870) > (3870) 49 > (3870) F > (3870) 5 > (3870) MyriaScreenII > (3870) http://myriascreen.com/ > (3870) n1(c(c(c(n1)C)Sc1ccc(cc1)Cl)C)S(=O)(=O)c1ccc(cc1)Cl > (3870) 4-chloro-1-{[4-(4-chlorophenylthio)-3,5-dimethylpyrazolyl]sulfonyl}benzene > (3870) 4 > (3870) 3 > (3870) 1 > (3870) -5.56538057327271 > (3870) 6.06207704544067 > (3870) 2 > (3870) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 1.6700 0.7200 0.0000 N 0 0 0 0 0 0 0.8400 1.2100 0.0000 C 0 0 0 0 0 0 0.8400 2.1700 0.0000 N 0 0 0 0 0 0 2.5100 2.1700 0.0000 N 0 0 0 0 0 0 2.5000 1.2100 0.0000 C 0 0 0 0 0 0 3.3400 0.7200 0.0000 S 0 0 0 0 0 0 0.0000 0.7200 0.0000 C 0 0 0 0 0 0 -0.8300 1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 0.7200 0.0000 C 0 0 0 0 0 0 -1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 -0.7200 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 -1.6900 0.0000 O 0 0 0 0 0 0 -1.6700 -2.1700 0.0000 C 0 0 0 0 0 0 -2.5000 -0.7200 0.0000 O 0 0 0 0 0 0 -3.3400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5000 1.2100 0.0000 O 0 0 0 0 0 0 -3.3400 0.7200 0.0000 C 0 0 0 0 0 0 1.6800 -0.2400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 17 1 0 10 11 1 0 10 15 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 16 1 0 17 18 1 0 M END > (3871) R911984 > (3871) C11H14N4O3S > (3871) 282.323333740234 > (3871) > (3871) 49 > (3871) G > (3871) 5 > (3871) MyriaScreenII > (3871) http://myriascreen.com/ > (3871) n1(c(nnc1S)c1cc(c(c(c1)OC)OC)OC)N > (3871) 4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-thiol > (3871) 7 > (3871) 4 > (3871) 3 > (3871) -3.44167566299438 > (3871) 1.48207414150238 > (3871) 3 > (3871) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -1.7300 1.2500 0.0000 N 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 O 0 0 0 0 0 0 0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 S 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.4500 2.1200 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (3872) R912506 > (3872) C9H14ClN3OS > (3872) 247.748474121094 > (3872) > (3872) 49 > (3872) H > (3872) 5 > (3872) MyriaScreenII > (3872) http://myriascreen.com/ > (3872) n1c(nc(c(c1)O)N1CCSCC1)C.Cl > (3872) 2-methyl-4-(1,4-thiazaperhydroin-4-yl)pyrimidin-5-ol, chloride > (3872) 4 > (3872) 4 > (3872) 1 > (3872) -3.42058300971985 > (3872) 1.68391013145447 > (3872) 1 > (3872) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.5100 0.4800 0.0000 N 0 0 0 0 0 0 -2.5100 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 N 0 0 0 0 0 0 -0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 1.9300 0.0000 O 0 0 0 0 0 0 0.8400 0.4800 0.0000 N 0 0 0 0 0 0 0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 N 0 0 0 0 0 0 1.6700 -0.9600 0.0000 S 0 0 0 0 0 0 1.6700 -1.9300 0.0000 C 0 0 0 0 0 0 1.6700 0.9600 0.0000 C 0 0 0 0 0 0 2.5100 0.4800 0.0000 C 0 0 0 0 0 0 2.5100 -0.4800 0.0000 C 0 0 0 0 0 0 3.3400 0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 -1.9300 0.0000 C 0 0 0 0 0 0 -3.3400 -0.9600 0.0000 O 0 0 0 0 0 0 -3.3400 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 17 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 13 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 14 15 1 0 14 16 2 0 M END > (3873) R912867 > (3873) C12H16N4O2S > (3873) 280.350799560547 > (3873) > (3873) 49 > (3873) A > (3873) 6 > (3873) MyriaScreenII > (3873) http://myriascreen.com/ > (3873) n1(c(n(c2c(c1=O)n(c(n2)SC)CC(C)=C)C)=O)C > (3873) 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-methylthio-1,3,7-trihydropurine-2,6-dio ne > (3873) 6 > (3873) 4 > (3873) 3 > (3873) -3.92344975471497 > (3873) 2.13613605499268 > (3873) 2 > (3873) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -2.9400 0.7300 0.0000 N 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.7300 0.0000 N 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 2.1800 0.0000 O 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 1.2600 -0.7300 0.0000 S 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 2.1000 -2.1800 0.0000 C 0 0 0 0 0 0 2.9400 -1.7000 0.0000 C 0 0 0 0 0 0 3.7800 -2.1800 0.0000 C 0 0 0 0 0 0 2.9400 -0.7300 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 0.7300 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 2.9400 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 -3.7800 -0.7300 0.0000 O 0 0 0 0 0 0 -3.7800 1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 1 0 2 22 2 0 3 4 1 0 3 21 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 17 18 1 0 18 19 1 0 18 20 2 0 M END > (3874) R912913 > (3874) C16H24N4O2S > (3874) 336.458312988281 > (3874) > (3874) 49 > (3874) B > (3874) 6 > (3874) MyriaScreenII > (3874) http://myriascreen.com/ > (3874) n1(c(n(c2c(c1=O)n(c(n2)SCCC(C)C)CC(C)=C)C)=O)C > (3874) 1,3-dimethyl-8-(3-methylbutylthio)-7-(2-methylprop-2-enyl)-1,3,7-trihydropurin e-2,6-dione > (3874) 6 > (3874) 4 > (3874) 6 > (3874) -4.81797170639038 > (3874) 4.02396059036255 > (3874) 2 > (3874) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.9400 0.7300 0.0000 N 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.7300 0.0000 N 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 2.1800 0.0000 O 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 1.2600 -0.7300 0.0000 S 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 2.1000 -2.1800 0.0000 C 0 0 0 0 0 0 2.9400 -1.7000 0.0000 C 0 0 0 0 0 0 3.7800 -2.1800 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 0.7300 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 2.9400 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 -3.7800 -0.7300 0.0000 O 0 0 0 0 0 0 -3.7800 1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 17 19 2 0 M END > (3875) R912948 > (3875) C15H22N4O2S > (3875) 322.431427001953 > (3875) > (3875) 49 > (3875) C > (3875) 6 > (3875) MyriaScreenII > (3875) http://myriascreen.com/ > (3875) n1(c(n(c2c(c1=O)n(c(n2)SCCCC)CC(C)=C)C)=O)C > (3875) 8-butylthio-1,3-dimethyl-7-(2-methylprop-2-enyl)-1,3,7-trihydropurine-2,6-dion e > (3875) 6 > (3875) 4 > (3875) 6 > (3875) -4.58700370788574 > (3875) 3.52691650390625 > (3875) 2 > (3875) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -1.0800 0.1100 0.0000 N 0 0 0 0 0 0 -1.9100 0.5900 0.0000 C 0 0 0 0 0 0 -1.9100 1.5500 0.0000 N 0 0 0 0 0 0 -0.2400 1.5500 0.0000 C 0 0 0 0 0 0 -0.2500 0.5900 0.0000 C 0 0 0 0 0 0 0.5800 0.1000 0.0000 C 0 0 0 0 0 0 0.5800 -0.8600 0.0000 C 0 0 0 0 0 0 1.4200 -1.3400 0.0000 C 0 0 0 0 0 0 2.2500 -0.8600 0.0000 C 0 0 0 0 0 0 2.2500 0.1000 0.0000 C 0 0 0 0 0 0 1.4200 0.5900 0.0000 C 0 0 0 0 0 0 3.0900 -1.3400 0.0000 C 0 0 0 0 0 0 -2.8100 0.2300 0.0000 C 0 0 0 0 0 0 -3.0900 -0.6900 0.0000 C 0 0 0 0 0 0 -2.5400 -1.4800 0.0000 C 0 0 0 0 0 0 -1.5800 -1.5500 0.0000 C 0 0 0 0 0 0 -0.9300 -0.8400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 2 13 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (3876) R913871 > (3876) C15H18N2 > (3876) 226.321395874023 > (3876) > (3876) 49 > (3876) D > (3876) 6 > (3876) MyriaScreenII > (3876) http://myriascreen.com/ > (3876) n12c(ncc1c1ccc(cc1)C)CCCCC2 > (3876) 3-(4-methylphenyl)-5H,6H,7H,8H,9H-imidazo[1,2-a]azaperhydroepine > (3876) 2 > (3876) 4 > (3876) 0 > (3876) -4.65537309646606 > (3876) 5.04843759536743 > (3876) 0 > (3876) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.0000 0.0000 N 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 N 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 N 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 N 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 M END > (3877) R914819 > (3877) C9H8BrN5 > (3877) 266.100219726563 > (3877) > (3877) 49 > (3877) E > (3877) 6 > (3877) MyriaScreenII > (3877) http://myriascreen.com/ > (3877) n1cnc(nc1N)Nc1ccc(cc1)Br > (3877) (4-amino(1,3,5-triazin-2-yl))(4-bromophenyl)amine > (3877) 5 > (3877) 4 > (3877) 0 > (3877) -2.92590284347534 > (3877) 0.358543306589127 > (3877) 0 > (3877) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.7000 0.0000 N 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 N 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -1.2100 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 O 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 3.3600 -1.7000 0.0000 C 0 0 0 0 0 0 4.2000 -1.2100 0.0000 C 0 0 0 0 0 0 4.2000 -0.2400 0.0000 C 0 0 0 0 0 0 3.3600 0.2400 0.0000 C 0 0 0 0 0 0 5.0400 -1.7000 0.0000 F 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3600 0.2400 0.0000 C 0 0 0 0 0 0 -3.3600 1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 1.7000 0.0000 O 0 0 0 0 0 0 -4.2000 1.7000 0.0000 O 0 0 0 0 0 0 -5.0400 1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 14 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 21 1 0 18 19 2 0 19 20 1 0 21 22 1 0 M END > (3878) R914878 > (3878) C16H13FN2O3 > (3878) 300.289306640625 > (3878) > (3878) 49 > (3878) F > (3878) 6 > (3878) MyriaScreenII > (3878) http://myriascreen.com/ > (3878) [nH]1nc(c(c1)Oc1ccc(cc1)F)c1ccc(cc1O)OC > (3878) 2-[4-(4-fluorophenoxy)pyrazol-3-yl]-5-methoxyphenol > (3878) 5 > (3878) 4 > (3878) 4 > (3878) -4.01456785202026 > (3878) 3.26123809814453 > (3878) 3 > (3878) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.5000 0.0000 O 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 O 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 O 0 0 0 0 0 0 2.1700 1.5000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 3.0000 0.0000 C 0 0 0 0 0 0 2.1600 3.5000 0.0000 C 0 0 0 0 0 0 3.0300 3.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 3.9000 1.5000 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (3879) R915009 > (3879) C19H17FO4 > (3879) 328.339996337891 > (3879) > (3879) 49 > (3879) G > (3879) 6 > (3879) MyriaScreenII > (3879) http://myriascreen.com/ > (3879) c1(c(oc2c(c1=O)ccc(c2)OC(C)C)C)Oc1ccccc1F > (3879) 3-(2-fluorophenoxy)-2-methyl-7-(methylethoxy)chromen-4-one > (3879) 4 > (3879) 4 > (3879) 4 > (3879) -4.5660080909729 > (3879) 3.81313180923462 > (3879) 4 > (3879) 0 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 1.6700 -3.8500 0.0000 N 0 0 0 0 0 0 0.8300 -3.3700 0.0000 N 0 0 0 0 0 0 0.8300 -2.4000 0.0000 C 0 0 0 0 0 0 2.5000 -2.4000 0.0000 C 0 0 0 0 0 0 2.4900 -3.3700 0.0000 C 0 0 0 0 0 0 3.3300 -1.9200 0.0000 O 0 0 0 0 0 0 4.1700 -2.4000 0.0000 C 0 0 0 0 0 0 4.1700 -3.3700 0.0000 C 0 0 0 0 0 0 5.0000 -3.8500 0.0000 C 0 0 0 0 0 0 5.8300 -3.3700 0.0000 C 0 0 0 0 0 0 5.8300 -2.4000 0.0000 C 0 0 0 0 0 0 5.0000 -1.9200 0.0000 C 0 0 0 0 0 0 5.0000 -0.9600 0.0000 F 0 0 0 0 0 0 0.0000 -1.9200 0.0000 C 0 0 0 0 0 0 -0.8300 -2.4000 0.0000 C 0 0 0 0 0 0 -1.6700 -1.9200 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 C 0 0 0 0 0 0 0.8300 -0.4800 0.0000 O 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 O 0 0 0 0 0 0 -3.3300 -0.9600 0.0000 C 0 0 0 0 0 0 -4.1700 -0.4800 0.0000 C 0 0 0 0 0 0 -4.1700 0.4800 0.0000 C 0 0 0 0 0 0 -5.0000 0.9600 0.0000 N 0 0 0 0 0 0 -5.8300 0.4800 0.0000 N 0 0 0 0 0 0 -5.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -5.0000 1.9200 0.0000 C 0 0 0 0 0 0 -4.1700 2.4100 0.0000 C 0 0 0 0 0 0 -4.1700 3.3700 0.0000 C 0 0 0 0 0 0 -5.0000 3.8500 0.0000 C 0 0 0 0 0 0 -5.8300 3.3700 0.0000 C 0 0 0 0 0 0 -5.8300 2.4100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 14 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 21 1 0 18 19 2 0 19 20 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 27 1 0 24 25 1 0 25 26 1 0 25 28 1 0 26 27 2 0 28 29 2 0 28 33 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 M END > (3880) R915033 > (3880) C25H19FN4O3 > (3880) 442.449432373047 > (3880) > (3880) 49 > (3880) H > (3880) 6 > (3880) MyriaScreenII > (3880) http://myriascreen.com/ > (3880) [nH]1nc(c(c1)Oc1ccccc1F)c1ccc(cc1O)OCc1cn(nc1)c1ccccc1 > (3880) 2-[4-(2-fluorophenoxy)pyrazol-3-yl]-5-[(1-phenylpyrazol-4-yl)methoxy]phenol > (3880) 7 > (3880) 4 > (3880) 7 > (3880) -5.33771848678589 > (3880) 5.25574350357056 > (3880) 3 > (3880) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.8600 -0.4000 0.0000 C 0 0 0 0 0 0 -1.7300 0.1000 0.0000 C 0 0 0 0 0 0 -1.7300 1.1000 0.0000 C 0 0 0 0 0 0 -0.8600 1.6000 0.0000 C 0 0 0 0 0 0 0.0100 1.1000 0.0000 C 0 0 0 0 0 0 0.0100 0.1000 0.0000 C 0 0 0 0 0 0 0.8700 -0.4000 0.0000 C 0 0 0 0 0 0 1.7900 0.0100 0.0000 C 0 0 0 0 0 0 2.4600 -0.7400 0.0000 C 0 0 0 0 0 0 1.9600 -1.6000 0.0000 O 0 0 0 0 0 0 0.9800 -1.3900 0.0000 N 0 0 0 0 0 0 3.4600 -0.7400 0.0000 O 0 0 0 0 0 0 -2.5900 1.6000 0.0000 O 0 0 0 0 0 0 -3.4600 1.1000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 13 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 1 0 9 12 2 0 10 11 1 0 13 14 1 0 M END > (3881) ST088614 > (3881) C10H9NO3 > (3881) 191.186401367188 > (3881) > (3881) 49 > (3881) A > (3881) 7 > (3881) MyriaScreenII > (3881) http://myriascreen.com/ > (3881) c1cc(ccc1C=1CC(ON1)=O)OC > (3881) 3-(4-methoxyphenyl)-4-hydroisoxazol-5-one > (3881) 4 > (3881) 4 > (3881) 0 > (3881) -3.24434351921082 > (3881) 1.58182144165039 > (3881) 3 > (3881) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.6100 -0.5100 0.0000 N 0 0 0 0 0 0 -1.7400 0.0100 0.0000 C 0 0 0 0 0 0 -0.8900 -0.5100 0.0000 C 0 0 0 0 0 0 0.0000 0.0100 0.0000 N 0 0 0 0 0 0 0.8500 -0.5200 0.0000 C 0 0 0 0 0 0 1.7100 -0.0100 0.0000 C 0 0 0 0 0 0 1.7100 0.9800 0.0000 C 0 0 0 0 0 0 2.5800 1.4800 0.0000 C 0 0 0 0 0 0 3.4500 0.9700 0.0000 C 0 0 0 0 0 0 3.4500 -0.0300 0.0000 C 0 0 0 0 0 0 2.5900 -0.5100 0.0000 C 0 0 0 0 0 0 4.3200 1.4700 0.0000 O 0 0 0 0 0 0 5.1900 0.9500 0.0000 C 0 0 0 0 0 0 -0.8900 -1.5000 0.0000 O 0 0 0 0 0 0 -1.7400 0.9900 0.0000 C 0 0 0 0 0 0 -2.6100 1.5000 0.0000 C 0 0 0 0 0 0 -3.4700 0.9900 0.0000 C 0 0 0 0 0 0 -3.4700 0.0100 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5100 0.0000 C 0 0 0 0 0 0 -5.1900 0.0100 0.0000 C 0 0 0 0 0 0 -5.1900 0.9900 0.0000 C 0 0 0 0 0 0 -4.3300 1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 2 0 2 3 1 0 2 15 2 0 3 4 1 0 3 14 2 0 4 5 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (3882) ST088617 > (3882) C18H16N2O2 > (3882) 292.337310791016 > (3882) > (3882) 49 > (3882) B > (3882) 7 > (3882) MyriaScreenII > (3882) http://myriascreen.com/ > (3882) n1c(C(NCc2ccc(cc2)OC)=O)ccc2c1cccc2 > (3882) N-[(4-methoxyphenyl)methyl]-2-quinolylcarboxamide > (3882) 4 > (3882) 4 > (3882) 2 > (3882) -4.3946008682251 > (3882) 3.41002869606018 > (3882) 2 > (3882) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.0100 0.5000 0.0000 C 0 0 0 0 0 0 0.8800 0.9900 0.0000 C 0 0 0 0 0 0 0.8800 2.0000 0.0000 C 0 0 0 0 0 0 0.0100 2.5200 0.0000 N 0 0 0 0 0 0 1.7400 2.4900 0.0000 C 0 0 0 0 0 0 2.6100 2.0000 0.0000 C 0 0 0 0 0 0 2.5900 0.9900 0.0000 C 0 0 0 0 0 0 1.7200 0.5000 0.0000 C 0 0 0 0 0 0 0.0100 -0.5000 0.0000 N 0 0 0 0 0 0 -0.8800 -1.0200 0.0000 C 0 0 0 0 0 0 -0.8800 -2.0300 0.0000 N 0 0 0 0 0 0 -1.7500 -2.5200 0.0000 C 0 0 0 0 0 0 -2.6100 -2.0300 0.0000 C 0 0 0 0 0 0 -2.6100 -1.0200 0.0000 C 0 0 0 0 0 0 -1.7500 -0.5300 0.0000 C 0 0 0 0 0 0 -0.8600 0.9900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 16 2 0 2 3 1 0 2 8 2 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (3883) ST088620 > (3883) C12H11N3O > (3883) 213.238952636719 > (3883) > (3883) 49 > (3883) C > (3883) 7 > (3883) MyriaScreenII > (3883) http://myriascreen.com/ > (3883) C(c1c(N)cccc1)(Nc1ncccc1)=O > (3883) (2-aminophenyl)-N-(2-pyridyl)carboxamide > (3883) 4 > (3883) 4 > (3883) 1 > (3883) -3.22606348991394 > (3883) 1.09023320674896 > (3883) 1 > (3883) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.3800 0.1600 0.0000 C 0 0 0 0 0 0 -0.0600 1.1100 0.0000 C 0 0 0 0 0 0 -0.8800 1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 1.1100 0.0000 C 0 0 0 0 0 0 -1.3800 0.1600 0.0000 S 0 0 0 0 0 0 -2.6300 1.4200 0.0000 C 0 0 0 0 0 0 -3.3700 0.7500 0.0000 O 0 0 0 0 0 0 -2.8400 2.4000 0.0000 O 0 0 0 0 0 0 -2.1000 3.0700 0.0000 C 0 0 0 0 0 0 -0.8800 2.7000 0.0000 C 0 0 0 0 0 0 0.8800 1.4300 0.0000 C 0 0 0 0 0 0 1.8400 1.7300 0.0000 N 0 0 0 0 0 0 0.2100 -0.6400 0.0000 N 0 0 0 0 0 0 -0.1800 -1.5600 0.0000 C 0 0 0 0 0 0 0.4200 -2.3600 0.0000 C 0 0 0 0 0 0 1.4100 -2.2400 0.0000 C 0 0 0 0 0 0 1.9500 -1.3900 0.0000 O 0 0 0 0 0 0 2.0000 -3.0500 0.0000 C 0 0 0 0 0 0 1.6100 -3.9700 0.0000 C 0 0 0 0 0 0 0.6100 -4.0800 0.0000 C 0 0 0 0 0 0 0.0200 -3.2800 0.0000 C 0 0 0 0 0 0 -1.1700 -1.6800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 11 12 3 0 13 14 1 0 14 15 1 0 14 22 2 0 15 16 2 0 15 21 1 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (3884) ST088630 > (3884) C15H12N2O4S > (3884) 316.337371826172 > (3884) > (3884) 49 > (3884) D > (3884) 7 > (3884) MyriaScreenII > (3884) http://myriascreen.com/ > (3884) c1(c(c(C)c(s1)C(=O)OC)C#N)NC(c1c(O)cccc1)=O > (3884) methyl 4-cyano-5-[(2-hydroxyphenyl)carbonylamino]-3-methylthiophene-2-carboxyl ate > (3884) 6 > (3884) 4 > (3884) 4 > (3884) -3.87538576126099 > (3884) 2.39221858978271 > (3884) 4 > (3884) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -4.3200 -2.5200 0.0000 C 0 0 0 0 0 0 -4.3200 -3.5200 0.0000 C 0 0 0 0 0 0 -3.4600 -4.0200 0.0000 C 0 0 0 0 0 0 -2.5900 -3.5200 0.0000 C 0 0 0 0 0 0 -2.5900 -2.5100 0.0000 C 0 0 0 0 0 0 -3.4600 -2.0100 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0200 0.0000 O 0 0 0 0 0 0 -1.7200 -2.0100 0.0000 C 0 0 0 0 0 0 -0.8600 -2.5100 0.0000 O 0 0 0 0 0 0 -1.7300 -1.0100 0.0000 N 0 0 0 0 0 0 -0.8600 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8700 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 -0.0100 2.0000 0.0000 C 0 0 0 0 0 0 0.8600 2.5000 0.0000 N 0 0 0 0 0 0 1.7200 3.0100 0.0000 C 0 0 0 0 0 0 1.7100 4.0100 0.0000 O 0 0 0 0 0 0 2.5900 2.5100 0.0000 C 0 0 0 0 0 0 2.5900 1.5100 0.0000 C 0 0 0 0 0 0 3.4600 1.0200 0.0000 C 0 0 0 0 0 0 4.3200 1.5200 0.0000 C 0 0 0 0 0 0 4.3100 2.5300 0.0000 C 0 0 0 0 0 0 3.4400 3.0200 0.0000 C 0 0 0 0 0 0 3.4400 4.0200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (3885) ST088643 > (3885) C18H20N2O4 > (3885) 328.367889404297 > (3885) > (3885) 49 > (3885) E > (3885) 7 > (3885) MyriaScreenII > (3885) http://myriascreen.com/ > (3885) c1c(O)c(ccc1)C(=O)NCCCCNC(=O)c1ccccc1O > (3885) (2-hydroxyphenyl)-N-{4-[(2-hydroxyphenyl)carbonylamino]butyl}carboxamide > (3885) 6 > (3885) 4 > (3885) 9 > (3885) -4.25488519668579 > (3885) 3.67611765861511 > (3885) 4 > (3885) 4 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -4.3200 -1.5100 0.0000 C 0 0 0 0 0 0 -4.3200 -2.5100 0.0000 C 0 0 0 0 0 0 -3.4600 -3.0100 0.0000 C 0 0 0 0 0 0 -2.5900 -2.5100 0.0000 C 0 0 0 0 0 0 -2.5900 -1.5100 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0100 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8600 -1.5000 0.0000 O 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 0.8500 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 2.5900 0.5100 0.0000 O 0 0 0 0 0 0 2.5900 1.5100 0.0000 C 0 0 0 0 0 0 3.4500 2.0100 0.0000 C 0 0 0 0 0 0 4.3200 1.5200 0.0000 O 0 0 0 0 0 0 3.4500 3.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 2 0 M END > (3886) ST088644 > (3886) C15H14O4 > (3886) 258.273773193359 > (3886) > (3886) 49 > (3886) F > (3886) 7 > (3886) MyriaScreenII > (3886) http://myriascreen.com/ > (3886) c1cc(ccc1)COc1ccc(cc1)OCC(O)=O > (3886) 2-[4-(phenylmethoxy)phenoxy]acetic acid > (3886) 4 > (3886) 4 > (3886) 4 > (3886) -3.98964691162109 > (3886) 3.35692453384399 > (3886) 4 > (3886) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -3.4700 2.2400 0.0000 C 0 0 0 0 0 0 -3.4700 1.2300 0.0000 C 0 0 0 0 0 0 -2.6100 0.7300 0.0000 C 0 0 0 0 0 0 -1.7400 1.2400 0.0000 C 0 0 0 0 0 0 -1.7400 2.2400 0.0000 C 0 0 0 0 0 0 -2.6100 2.7400 0.0000 C 0 0 0 0 0 0 -0.8800 2.7500 0.0000 N 0 0 0 0 0 0 0.0000 2.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.2400 0.0000 C 0 0 0 0 0 0 -0.8700 0.7400 0.0000 N 0 0 0 0 0 0 -0.8700 -0.2600 0.0000 C 0 0 0 0 0 0 0.0000 -0.7600 0.0000 C 0 0 0 0 0 0 0.0100 -1.7600 0.0000 N 0 0 0 0 0 0 0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 0.8800 -3.2400 0.0000 C 0 0 0 0 0 0 1.7400 -3.7300 0.0000 C 0 0 0 0 0 0 2.6000 -3.2300 0.0000 C 0 0 0 0 0 0 2.5900 -2.2300 0.0000 C 0 0 0 0 0 0 1.7200 -1.7400 0.0000 C 0 0 0 0 0 0 3.4700 -3.7200 0.0000 C 0 0 0 0 0 0 0.0100 -3.7500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2600 0.0000 O 0 0 0 0 0 0 0.8700 0.7400 0.0000 O 0 0 0 0 0 0 0.8600 2.7500 0.0000 O 0 0 0 0 0 0 -0.8800 3.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 25 1 0 8 9 1 0 8 24 2 0 9 10 1 0 9 23 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 22 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 21 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (3887) ST088669 > (3887) C19H19N3O3 > (3887) 337.378265380859 > (3887) > (3887) 49 > (3887) G > (3887) 7 > (3887) MyriaScreenII > (3887) http://myriascreen.com/ > (3887) c1ccc2n(CC(Nc3c(cc(cc3)C)C)=O)c(=O)c(=O)n(c2c1)C > (3887) N-(2,4-dimethylphenyl)-2-(4-methyl-2,3-dioxo(1,4-dihydroquinoxalinyl))acetamid e > (3887) 6 > (3887) 4 > (3887) 2 > (3887) -4.30327129364014 > (3887) 2.70076656341553 > (3887) 3 > (3887) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.0100 2.5000 0.0000 O 0 0 0 0 0 0 -1.7400 2.4900 0.0000 N 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 1.7400 -2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 11 12 1 0 M END > (3888) ST088676 > (3888) C9H12N2O > (3888) 164.207153320313 > (3888) > (3888) 49 > (3888) H > (3888) 7 > (3888) MyriaScreenII > (3888) http://myriascreen.com/ > (3888) c1c(C(=O)N)cc(nc1)CCC > (3888) 2-propylpyridine-4-carboxamide > (3888) 3 > (3888) 4 > (3888) 3 > (3888) -2.75359082221985 > (3888) 0.569001734256744 > (3888) 1 > (3888) 2 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 N 0 0 0 0 0 0 0.4400 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4300 0.2600 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 N 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 0.2600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 1 0 7 9 1 0 M END > (3889) ST088678 > (3889) C7H11N3 > (3889) 137.184555053711 > (3889) 2HCl > (3889) 49 > (3889) A > (3889) 8 > (3889) MyriaScreenII > (3889) http://myriascreen.com/ > (3889) c1c(N(C)C)c(cnc1)N > (3889) (3-amino(4-pyridyl))dimethylamine > (3889) 3 > (3889) 4 > (3889) 0 > (3889) -2.63965940475464 > (3889) 0.33093050122261 > (3889) 0 > (3889) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.5400 -2.3200 0.0000 C 0 0 0 0 0 0 0.5300 -1.3600 0.0000 C 0 0 0 0 0 0 1.9700 -0.5300 0.0000 N 0 0 0 0 0 0 1.9700 0.4300 0.0000 C 0 0 0 0 0 0 1.1300 0.9100 0.0000 C 0 0 0 0 0 0 0.3000 0.4300 0.0000 N 0 0 0 0 0 0 -0.5300 0.9100 0.0000 C 0 0 0 0 0 0 -0.5300 1.8700 0.0000 C 0 0 0 0 0 0 0.3000 2.3500 0.0000 C 0 0 0 0 0 0 1.1300 1.8700 0.0000 C 0 0 0 0 0 0 -0.2900 -0.8900 0.0000 O 0 0 0 0 0 0 -0.2800 -2.8000 0.0000 C 0 0 0 0 0 0 -1.1600 -2.3200 0.0000 N 0 0 0 0 0 0 -0.2800 -3.7800 0.0000 C 0 0 0 0 0 0 0.5400 -4.2500 0.0000 C 0 0 0 0 0 0 1.3700 -3.7700 0.0000 C 0 0 0 0 0 0 1.3700 -2.7900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 17 2 0 2 3 1 0 2 11 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (3890) ST088719 > (3890) C13H13N3O > (3890) 227.265838623047 > (3890) > (3890) 49 > (3890) B > (3890) 8 > (3890) MyriaScreenII > (3890) http://myriascreen.com/ > (3890) c1(C(NCc2ncccc2)=O)c(N)cccc1 > (3890) (2-aminophenyl)-N-(2-pyridylmethyl)carboxamide > (3890) 4 > (3890) 4 > (3890) 3 > (3890) -3.3521990776062 > (3890) 1.22098529338837 > (3890) 1 > (3890) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 1 0 0 0 0 0999 V2000 0.8000 0.6900 0.0000 C 0 0 0 0 0 0 1.5400 0.0500 0.0000 C 0 0 0 0 0 0 1.0300 -0.8000 0.0000 C 0 0 0 0 0 0 1.6300 -1.4100 0.0000 C 0 0 0 0 0 0 1.2600 -2.1000 0.0000 O 0 0 0 0 0 0 2.4900 -1.2600 0.0000 O 0 0 0 0 0 0 0.0000 0.0200 0.0000 N 0 0 0 0 0 0 -0.8500 0.6700 0.0000 C 0 0 2 0 0 0 -1.6100 1.4000 0.0000 H 0 0 0 0 0 0 0.0500 1.3100 0.0000 C 0 0 0 0 0 0 -1.7700 0.1400 0.0000 C 0 0 0 0 0 0 -1.7700 -0.9300 0.0000 C 0 0 0 0 0 0 -2.7000 -1.4600 0.0000 C 0 0 0 0 0 0 -3.6200 -0.9300 0.0000 C 0 0 0 0 0 0 -3.6200 0.1400 0.0000 C 0 0 0 0 0 0 -2.7000 0.6700 0.0000 C 0 0 0 0 0 0 0.8000 0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 17 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 8 7 1 0 8 9 1 6 8 10 1 0 8 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (3891) ST088722 > (3891) C12H15NO3 > (3891) 221.256042480469 > (3891) > (3891) 49 > (3891) C > (3891) 8 > (3891) MyriaScreenII > (3891) http://myriascreen.com/ > (3891) C(N[C@H](C)c1ccccc1)(=O)CCC(=O)O > (3891) 3-[N-((1R)-1-phenylethyl)carbamoyl]propanoic acid > (3891) 4 > (3891) 4 > (3891) 5 > (3891) -3.37749719619751 > (3891) 1.99717652797699 > (3891) 3 > (3891) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 2.6300 -3.0100 0.0000 C 0 0 0 0 0 0 2.2800 -2.0800 0.0000 C 0 0 0 0 0 0 1.2900 -1.9400 0.0000 O 0 0 0 0 0 0 0.9400 -1.0100 0.0000 C 0 0 0 0 0 0 -0.0800 -0.8600 0.0000 C 0 0 0 0 0 0 -0.4300 0.0800 0.0000 C 0 0 0 0 0 0 0.2000 0.8600 0.0000 C 0 0 0 0 0 0 1.1700 0.6900 0.0000 C 0 0 0 0 0 0 1.8000 1.4800 0.0000 C 0 0 0 0 0 0 1.4300 2.4000 0.0000 C 0 0 0 0 0 0 0.4700 2.5600 0.0000 C 0 0 0 0 0 0 -0.1600 1.7700 0.0000 C 0 0 0 0 0 0 2.2200 3.0100 0.0000 O 0 0 0 0 0 0 3.0500 2.4900 0.0000 C 0 0 0 0 0 0 2.8000 1.5400 0.0000 O 0 0 0 0 0 0 -1.4100 0.2200 0.0000 N 0 0 0 0 0 0 -2.0400 -0.5500 0.0000 C 0 0 0 0 0 0 -3.0500 -0.4100 0.0000 S 0 0 0 0 0 0 -1.6800 -1.4800 0.0000 N 0 0 0 0 0 0 -0.6900 -1.6200 0.0000 C 0 0 0 0 0 0 -0.3200 -2.5900 0.0000 C 0 0 0 0 0 0 -1.7700 1.1700 0.0000 C 0 0 0 0 0 0 -2.7700 1.3300 0.0000 C 0 0 0 0 0 0 -1.1200 1.9500 0.0000 O 0 0 0 0 0 0 1.5700 -0.2200 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 25 2 0 5 6 1 0 5 20 2 0 6 7 1 0 6 16 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 15 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 22 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 22 23 1 0 22 24 2 0 M END > (3892) ST088780 > (3892) C17H18N2O5S > (3892) 362.406402587891 > (3892) FREE > (3892) 49 > (3892) D > (3892) 8 > (3892) MyriaScreenII > (3892) http://myriascreen.com/ > (3892) CCOC(C=1C(N(C(NC1C)=S)C(=O)C)c1cc2OCOc2cc1)=O > (3892) ethyl 6-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-1-acetyl-4-methyl-2-thioxo-1,3,6-tr ihydropyrimidine-5-carboxylate > (3892) 7 > (3892) 4 > (3892) 4 > (3892) -3.77872276306152 > (3892) 0.904186189174652 > (3892) 5 > (3892) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.3700 1.3000 0.0000 C 0 0 0 0 0 0 -1.9600 2.0800 0.0000 C 0 0 0 0 0 0 -2.9000 1.7700 0.0000 C 0 0 0 0 0 0 -2.9000 0.7700 0.0000 C 0 0 0 0 0 0 -1.9600 0.4700 0.0000 C 0 0 0 0 0 0 -1.6300 -0.4900 0.0000 O 0 0 0 0 0 0 -3.7600 0.2700 0.0000 C 0 0 0 0 0 0 -4.6400 0.7700 0.0000 C 0 0 0 0 0 0 -4.6400 1.7700 0.0000 C 0 0 0 0 0 0 -3.7600 2.2700 0.0000 C 0 0 0 0 0 0 -1.6300 3.0400 0.0000 O 0 0 0 0 0 0 -0.3700 1.3000 0.0000 C 0 0 0 0 0 0 0.1300 2.1600 0.0000 C 0 0 0 0 0 0 0.1300 0.4200 0.0000 N 0 0 0 0 0 0 1.1300 0.4200 0.0000 C 0 0 0 0 0 0 1.6300 -0.4400 0.0000 C 0 0 0 0 0 0 2.6300 -0.4400 0.0000 C 0 0 0 0 0 0 3.1300 -1.3200 0.0000 N 0 0 0 0 0 0 2.6300 -2.1600 0.0000 C 0 0 0 0 0 0 3.1300 -3.0400 0.0000 C 0 0 0 0 0 0 4.1300 -3.0400 0.0000 O 0 0 0 0 0 0 4.6400 -2.1600 0.0000 C 0 0 0 0 0 0 4.1300 -1.3200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 2 3 2 3 1 0 2 11 2 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (3893) ST088781 > (3893) C18H22N2O3 > (3893) 314.384368896484 > (3893) FREE > (3893) 49 > (3893) E > (3893) 8 > (3893) MyriaScreenII > (3893) http://myriascreen.com/ > (3893) C1(/C(c2ccccc2C1=O)=O)=C( CCCN1CCOCC1)C > (3893) 2-{[(3-morpholin-4-ylpropyl)amino]ethylidene}cyclopenta[1,2-a]benzene-1,3-dion e > (3893) 5 > (3893) 4 > (3893) 3 > (3893) -3.65878677368164 > (3893) 0.729055345058441 > (3893) 3 > (3893) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.7700 -0.0300 0.0000 C 0 0 0 0 0 0 -1.9100 -0.0200 0.0000 C 0 0 0 0 0 0 -2.4600 -0.9900 0.0000 C 0 0 0 0 0 0 -1.9700 -1.7300 0.0000 N 0 0 0 0 0 0 -2.3800 0.8600 0.0000 C 0 0 0 0 0 0 -1.9000 1.7300 0.0000 O 0 0 0 0 0 0 -0.2000 -0.8200 0.0000 N 0 0 0 0 0 0 0.7500 -0.5300 0.0000 C 0 0 0 0 0 0 0.7500 0.4600 0.0000 C 0 0 0 0 0 0 1.6100 0.9500 0.0000 C 0 0 0 0 0 0 2.4600 0.4500 0.0000 C 0 0 0 0 0 0 2.4600 -0.5400 0.0000 C 0 0 0 0 0 0 1.6100 -1.0200 0.0000 C 0 0 0 0 0 0 -0.2000 0.7700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 14 2 0 2 3 1 0 2 5 2 0 3 4 3 0 5 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 12 13 2 0 M END > (3894) ST088784 > (3894) C10H7N3O > (3894) 185.185195922852 > (3894) FREE > (3894) 49 > (3894) F > (3894) 8 > (3894) MyriaScreenII > (3894) http://myriascreen.com/ > (3894) c1(nc2ccccc2[nH]1)/C(C#N)=C/O > (3894) (2Z)-2-benzimidazol-2-yl-3-hydroxyprop-2-enenitrile > (3894) 4 > (3894) 4 > (3894) 1 > (3894) -2.9675829410553 > (3894) 1.06040787696838 > (3894) 1 > (3894) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 1.8500 0.9100 0.0000 C 0 0 0 0 0 0 2.2500 1.8100 0.0000 N 0 0 0 0 0 0 1.5100 2.4800 0.0000 N 0 0 0 0 0 0 0.6400 1.9700 0.0000 C 0 0 0 0 0 0 -0.2800 2.3900 0.0000 C 0 0 0 0 0 0 0.8400 1.0200 0.0000 N 0 0 0 0 0 0 0.1800 0.2700 0.0000 N 0 0 0 0 0 0 -0.8100 0.4800 0.0000 C 0 0 0 0 0 0 -1.4700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.4500 -0.0500 0.0000 C 0 0 0 0 0 0 -3.1300 -0.7900 0.0000 C 0 0 0 0 0 0 -2.8200 -1.7500 0.0000 C 0 0 0 0 0 0 -1.8400 -1.9400 0.0000 C 0 0 0 0 0 0 -1.1700 -1.2100 0.0000 C 0 0 0 0 0 0 -3.4900 -2.4800 0.0000 O 0 0 0 0 0 0 -4.4700 -2.2700 0.0000 C 0 0 0 0 0 0 -4.1100 -0.5700 0.0000 O 0 0 0 0 0 0 -4.4200 0.3700 0.0000 C 0 0 0 0 0 0 -3.7500 1.1200 0.0000 C 0 0 0 0 0 0 2.3400 0.0400 0.0000 N 0 0 0 0 0 0 1.9400 -0.8800 0.0000 C 0 0 0 0 0 0 0.9600 -1.0900 0.0000 C 0 0 0 0 0 0 2.6900 -1.5500 0.0000 C 0 0 0 0 0 0 3.5500 -1.0400 0.0000 C 0 0 0 0 0 0 4.4700 -1.4600 0.0000 C 0 0 0 0 0 0 3.3400 -0.0600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 11 17 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 1 0 17 18 1 0 18 19 1 0 20 21 1 0 20 26 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 M END > (3895) ST088786 > (3895) C18H22N6O2 > (3895) 354.411926269531 > (3895) FREE > (3895) 49 > (3895) G > (3895) 8 > (3895) MyriaScreenII > (3895) http://myriascreen.com/ > (3895) c1(n(c(C)nn1) =C\c1cc(OCC)c(cc1)OC)n1nc(C)cc1C > (3895) 4-{(1E)-2-[5-(3,5-dimethylpyrazolyl)-3-methyl(1,2,4-triazol-4-yl)]-2-azavinyl} -2-ethoxy-1-methoxybenzene > (3895) 8 > (3895) 4 > (3895) 5 > (3895) -4.92087697982788 > (3895) 4.28305339813232 > (3895) 2 > (3895) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2400 0.0000 C 0 0 0 0 0 0 -1.7400 1.7500 0.0000 C 0 0 0 0 0 0 -0.8800 1.2700 0.0000 C 0 0 0 0 0 0 -0.8800 0.2500 0.0000 O 0 0 0 0 0 0 -0.0100 1.7500 0.0000 N 0 0 0 0 0 0 0.8800 1.2700 0.0000 C 0 0 0 0 0 0 0.8800 0.2500 0.0000 C 0 0 0 0 0 0 1.7400 -0.2300 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.2700 0.0000 C 0 0 0 0 0 0 1.7400 1.7500 0.0000 C 0 0 0 0 0 0 3.4700 -0.2500 0.0000 O 0 0 0 0 0 0 4.3300 0.2500 0.0000 C 0 0 0 0 0 0 5.2000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4700 1.7500 0.0000 O 0 0 0 0 0 0 -4.3300 1.2400 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 C 0 0 0 0 0 0 -5.2000 -0.2500 0.0000 C 0 0 0 0 0 0 -5.2000 -1.2700 0.0000 C 0 0 0 0 0 0 -4.3300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4700 -1.2700 0.0000 C 0 0 0 0 0 0 -3.4700 -0.2500 0.0000 N 0 0 0 0 0 0 -1.7400 -0.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 2 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (3896) ST088810 > (3896) C18H24N2O4 > (3896) 332.399627685547 > (3896) FREE > (3896) 49 > (3896) H > (3896) 8 > (3896) MyriaScreenII > (3896) http://myriascreen.com/ > (3896) C1(N2C(CCCC2)COC1CC(Nc1ccc(cc1)OCC)=O)=O > (3896) N-(4-ethoxyphenyl)-2-(2-oxo-4-oxa-1-azabicyclo[4.4.0]dec-3-yl)acetamide > (3896) 6 > (3896) 4 > (3896) 3 > (3896) -4.05832672119141 > (3896) 2.00143480300903 > (3896) 4 > (3896) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.6400 -0.4400 0.0000 O 0 0 0 0 0 0 -1.9500 -1.3900 0.0000 C 0 0 0 0 0 0 -2.9500 -1.3900 0.0000 C 0 0 0 0 0 0 -3.2600 -0.4400 0.0000 C 0 0 0 0 0 0 -2.4500 0.1500 0.0000 C 0 0 0 0 0 0 -2.4500 1.1500 0.0000 C 0 0 0 0 0 0 -1.5900 1.6500 0.0000 O 0 0 0 0 0 0 -1.5900 2.6500 0.0000 C 0 0 0 0 0 0 -2.4500 3.1400 0.0000 C 0 0 0 0 0 0 -2.4500 4.1400 0.0000 C 0 0 0 0 0 0 -1.5900 4.6400 0.0000 C 0 0 0 0 0 0 -0.7200 4.1500 0.0000 C 0 0 0 0 0 0 -0.7200 3.1400 0.0000 C 0 0 0 0 0 0 -1.4600 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4600 -2.2500 0.0000 N 0 0 0 0 0 0 0.0300 -3.0800 0.0000 N 0 0 0 0 0 0 1.0300 -3.1100 0.0000 C 0 0 0 0 0 0 1.3200 -4.0700 0.0000 N 0 0 0 0 0 0 0.4900 -4.6400 0.0000 N 0 0 0 0 0 0 -0.3100 -4.0300 0.0000 C 0 0 0 0 0 0 1.6400 -2.3100 0.0000 S 0 0 0 0 0 0 2.6400 -2.4500 0.0000 C 0 0 0 0 0 0 3.2600 -1.6400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 15 16 1 0 16 17 1 0 16 20 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 21 22 1 0 22 23 1 0 M END > (3897) ST088819 > (3897) C16H16N4O2S > (3897) 328.394805908203 > (3897) FREE > (3897) 49 > (3897) A > (3897) 9 > (3897) MyriaScreenII > (3897) http://myriascreen.com/ > (3897) o1c(ccc1/C=N 1c(nnc1)SCC)COc1ccccc1 > (3897) ({5-[(1E)-2-(3-ethylthio(1,2,4-triazol-4-yl))-2-azavinyl]-2-furyl}methoxy)benz ene > (3897) 6 > (3897) 4 > (3897) 6 > (3897) -4.91977262496948 > (3897) 4.84653377532959 > (3897) 2 > (3897) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 22 0 0 0 0 0 0 0 0999 V2000 2.2200 0.4900 0.0000 C 0 0 0 0 0 0 3.0900 1.0000 0.0000 C 0 0 0 0 0 0 3.9400 0.5300 0.0000 C 0 0 0 0 0 0 4.7800 1.0400 0.0000 C 0 0 0 0 0 0 3.0500 1.9700 0.0000 C 0 0 0 0 0 0 3.8900 2.4900 0.0000 C 0 0 0 0 0 0 1.3400 0.9600 0.0000 O 0 0 0 0 0 0 2.2200 -0.4900 0.0000 N 0 0 0 0 0 0 1.3800 -1.0000 0.0000 C 0 0 0 0 0 0 0.5400 -0.5100 0.0000 C 0 0 0 0 0 0 -0.3200 -1.0000 0.0000 C 0 0 0 0 0 0 -0.3200 -1.9700 0.0000 C 0 0 0 0 0 0 0.5400 -2.4900 0.0000 C 0 0 0 0 0 0 1.3800 -1.9700 0.0000 C 0 0 0 0 0 0 -1.2200 -0.5400 0.0000 N 0 0 0 0 0 0 -2.0800 -1.0800 0.0000 C 0 0 0 0 0 0 -3.0100 -0.5900 0.0000 C 0 0 0 0 0 0 -3.0800 0.4200 0.0000 C 0 0 0 0 0 0 -4.0000 0.8900 0.0000 C 0 0 0 0 0 0 -3.8600 -1.1800 0.0000 C 0 0 0 0 0 0 -4.7800 -0.7200 0.0000 C 0 0 0 0 0 0 -2.0000 -2.1200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 1 0 2 5 1 0 3 4 1 0 5 6 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 15 16 1 0 16 17 1 0 16 22 2 0 17 18 1 0 17 20 1 0 18 19 1 0 20 21 1 0 M END > (3898) ST088820 > (3898) C18H28N2O2 > (3898) 304.432586669922 > (3898) FREE > (3898) 49 > (3898) B > (3898) 9 > (3898) MyriaScreenII > (3898) http://myriascreen.com/ > (3898) C(Nc1cc(NC(=O)C(CC)CC)ccc1)(=O)C(CC)CC > (3898) 2-ethyl-N-[3-(2-ethylbutanoylamino)phenyl]butanamide > (3898) 4 > (3898) 3 > (3898) 6 > (3898) -5.14795684814453 > (3898) 6.17478275299072 > (3898) 2 > (3898) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.0100 0.5800 0.0000 C 0 0 0 0 0 0 -1.0100 0.4600 0.0000 C 0 0 0 0 0 0 -0.5100 -0.4000 0.0000 N 0 0 0 0 0 0 0.4900 -0.4000 0.0000 C 0 0 0 0 0 0 1.0100 -1.3000 0.0000 C 0 0 0 0 0 0 0.4900 -2.1700 0.0000 C 0 0 0 0 0 0 1.0100 -3.0400 0.0000 C 0 0 0 0 0 0 1.9800 -3.0400 0.0000 C 0 0 0 0 0 0 2.5000 -2.1700 0.0000 C 0 0 0 0 0 0 1.9800 -1.3000 0.0000 C 0 0 0 0 0 0 3.4900 -2.1700 0.0000 O 0 0 0 0 0 0 3.9800 -1.3300 0.0000 C 0 0 0 0 0 0 1.0100 0.4600 0.0000 O 0 0 0 0 0 0 -0.6000 1.3700 0.0000 S 0 0 0 0 0 0 -1.3100 2.0500 0.0000 C 0 0 0 0 0 0 -2.1900 1.5400 0.0000 C 0 0 0 0 0 0 -1.1600 3.0400 0.0000 C 0 0 0 0 0 0 -2.7000 -0.1600 0.0000 C 0 0 0 0 0 0 -3.6700 0.0500 0.0000 O 0 0 0 0 0 0 -3.9800 1.0000 0.0000 C 0 0 0 0 0 0 -2.3800 -1.1200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 16 1 0 1 18 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 14 15 1 0 15 16 2 0 15 17 1 0 18 19 1 0 18 21 2 0 19 20 1 0 M END > (3899) ST088826 > (3899) C15H15NO4S > (3899) 305.354431152344 > (3899) FREE > (3899) 49 > (3899) C > (3899) 9 > (3899) MyriaScreenII > (3899) http://myriascreen.com/ > (3899) c1(c(sc(c1)C)NC(c1cc(OC)ccc1)=O)C(=O)OC > (3899) methyl 2-[(3-methoxyphenyl)carbonylamino]-5-methylthiophene-3-carboxylate > (3899) 5 > (3899) 4 > (3899) 4 > (3899) -4.26308584213257 > (3899) 3.3705792427063 > (3899) 4 > (3899) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 1.5700 -0.3300 0.0000 N 0 0 0 0 0 0 2.3900 0.2600 0.0000 C 0 0 0 0 0 0 3.3400 -0.0700 0.0000 C 0 0 0 0 0 0 3.5400 -1.0500 0.0000 O 0 0 0 0 0 0 4.0900 0.6000 0.0000 O 0 0 0 0 0 0 2.0900 1.1900 0.0000 C 0 0 0 0 0 0 1.0900 1.2000 0.0000 S 0 0 0 0 0 0 0.7600 0.2800 0.0000 C 0 0 0 0 0 0 -0.2100 0.0200 0.0000 C 0 0 0 0 0 0 -0.9200 0.7200 0.0000 C 0 0 0 0 0 0 -1.8900 0.4700 0.0000 C 0 0 0 0 0 0 -2.1600 -0.4900 0.0000 C 0 0 0 0 0 0 -3.1200 -0.7400 0.0000 C 0 0 0 0 0 0 -4.0900 -1.0000 0.0000 N 0 0 0 0 0 0 -1.4500 -1.2000 0.0000 C 0 0 0 0 0 0 -0.4800 -0.9500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 6 1 0 3 4 2 0 3 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 16 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 3 0 15 16 2 0 M END > (3900) ST088847 > (3900) C11H10N2O2S > (3900) 234.278686523438 > (3900) FREE > (3900) 49 > (3900) D > (3900) 9 > (3900) MyriaScreenII > (3900) http://myriascreen.com/ > (3900) N1C(C(=O)O)CSC1c1ccc(C#N)cc1 > (3900) 2-(4-cyanophenyl)-1,3-thiazolidine-4-carboxylic acid > (3900) 4 > (3900) 4 > (3900) 2 > (3900) -3.07305860519409 > (3900) 1.09997808933258 > (3900) 2 > (3900) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 3.4300 1.1500 0.0000 C 0 0 0 0 0 0 3.0200 2.0700 0.0000 N 0 0 0 0 0 0 3.7300 2.7400 0.0000 O 0 0 0 0 0 0 4.6100 2.2600 0.0000 C 0 0 0 0 0 0 4.4100 1.2800 0.0000 C 0 0 0 0 0 0 5.5200 2.7000 0.0000 C 0 0 0 0 0 0 3.0600 0.2400 0.0000 N 0 0 0 0 0 0 2.0800 0.0900 0.0000 C 0 0 0 0 0 0 1.6900 -0.8700 0.0000 C 0 0 0 0 0 0 0.7100 -1.0200 0.0000 C 0 0 0 0 0 0 0.3400 -1.9600 0.0000 C 0 0 0 0 0 0 -0.6600 -2.0900 0.0000 C 0 0 0 0 0 0 -1.3000 -1.3100 0.0000 O 0 0 0 0 0 0 -2.3000 -1.4400 0.0000 C 0 0 0 0 0 0 -2.9100 -0.6500 0.0000 C 0 0 0 0 0 0 -3.8900 -0.8100 0.0000 C 0 0 0 0 0 0 -4.5400 -0.0200 0.0000 O 0 0 0 0 0 0 -5.5200 -0.2000 0.0000 C 0 0 0 0 0 0 -4.2600 -1.7000 0.0000 C 0 0 0 0 0 0 -3.6500 -2.5000 0.0000 C 0 0 0 0 0 0 -2.6700 -2.3700 0.0000 C 0 0 0 0 0 0 0.9700 -2.7400 0.0000 C 0 0 0 0 0 0 1.9500 -2.5700 0.0000 C 0 0 0 0 0 0 2.3200 -1.6300 0.0000 C 0 0 0 0 0 0 1.4500 0.8700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 7 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 1 0 8 25 2 0 9 10 2 0 9 24 1 0 10 11 1 0 11 12 1 0 11 22 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 21 1 0 15 16 1 0 16 17 1 0 16 19 2 0 17 18 1 0 19 20 1 0 20 21 2 0 22 23 1 0 23 24 2 0 M END > (3901) ST088853 > (3901) C19H18N2O4 > (3901) 338.363006591797 > (3901) FREE > (3901) 49 > (3901) E > (3901) 9 > (3901) MyriaScreenII > (3901) http://myriascreen.com/ > (3901) c1(noc(c1)C)NC(c1cc(COc2cc(OC)ccc2)ccc1)=O > (3901) {3-[(3-methoxyphenoxy)methyl]phenyl}-N-(5-methylisoxazol-3-yl)carboxamide > (3901) 6 > (3901) 4 > (3901) 5 > (3901) -4.72710514068604 > (3901) 4.27366971969604 > (3901) 4 > (3901) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -1.0200 1.3200 0.0000 C 0 0 0 0 0 0 -1.5100 2.1800 0.0000 C 0 0 0 0 0 0 -2.5000 2.1800 0.0000 C 0 0 0 0 0 0 -1.8800 0.8100 0.0000 C 0 0 0 0 0 0 -0.1500 1.8300 0.0000 C 0 0 0 0 0 0 -0.5100 0.4500 0.0000 N 0 0 0 0 0 0 0.4900 0.4500 0.0000 C 0 0 0 0 0 0 1.0100 -0.4400 0.0000 C 0 0 0 0 0 0 1.9800 -0.4400 0.0000 C 0 0 0 0 0 0 2.4400 0.4300 0.0000 C 0 0 0 0 0 0 2.5000 -1.3100 0.0000 C 0 0 0 0 0 0 1.9800 -2.1800 0.0000 C 0 0 0 0 0 0 1.0100 -2.1800 0.0000 C 0 0 0 0 0 0 0.4900 -1.3100 0.0000 C 0 0 0 0 0 0 1.0100 1.3200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 4 1 0 1 5 1 0 1 6 1 0 2 3 1 0 6 7 1 0 7 8 1 0 7 15 2 0 8 9 1 0 8 14 2 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 M END > (3902) ST088859 > (3902) C13H19NO > (3902) 205.300003051758 > (3902) FREE > (3902) 49 > (3902) F > (3902) 9 > (3902) MyriaScreenII > (3902) http://myriascreen.com/ > (3902) C(NC(c1c(C)cccc1)=O)(CC)(C)C > (3902) N-(1,1-dimethylpropyl)(2-methylphenyl)carboxamide > (3902) 2 > (3902) 4 > (3902) 3 > (3902) -4.18583202362061 > (3902) 4.17212200164795 > (3902) 1 > (3902) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.1500 1.3400 0.0000 C 0 0 0 0 0 0 -2.1600 1.3400 0.0000 S 0 0 0 0 0 0 -2.4700 2.2900 0.0000 C 0 0 0 0 0 0 -3.4900 2.4600 0.0000 C 0 0 0 0 0 0 -1.6300 2.8600 0.0000 C 0 0 0 0 0 0 -1.6500 3.8000 0.0000 C 0 0 0 0 0 0 -0.8100 2.2600 0.0000 N 0 0 0 0 0 0 -0.5500 0.4900 0.0000 N 0 0 0 0 0 0 0.4600 0.4900 0.0000 C 0 0 0 0 0 0 0.9800 -0.3700 0.0000 C 0 0 0 0 0 0 1.9800 -0.3700 0.0000 C 0 0 0 0 0 0 2.4800 -1.2000 0.0000 C 0 0 0 0 0 0 1.9800 -2.0900 0.0000 C 0 0 0 0 0 0 0.9900 -2.1100 0.0000 C 0 0 0 0 0 0 0.4900 -1.2300 0.0000 C 0 0 0 0 0 0 2.4700 -2.9400 0.0000 O 0 0 0 0 0 0 1.9700 -3.8000 0.0000 C 0 0 0 0 0 0 2.4900 0.4700 0.0000 O 0 0 0 0 0 0 3.4900 0.4600 0.0000 C 0 0 0 0 0 0 0.9500 1.3700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 5 7 1 0 8 9 1 0 9 10 1 0 9 20 2 0 10 11 1 0 10 15 2 0 11 12 2 0 11 18 1 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 1 0 18 19 1 0 M END > (3903) ST088880 > (3903) C14H16N2O3S > (3903) 292.358734130859 > (3903) FREE > (3903) 49 > (3903) G > (3903) 9 > (3903) MyriaScreenII > (3903) http://myriascreen.com/ > (3903) c1(nc(C)c(s1)C)NC(c1c(cc(cc1)OC)OC)=O > (3903) (2,4-dimethoxyphenyl)-N-(4,5-dimethyl(1,3-thiazol-2-yl))carboxamide > (3903) 5 > (3903) 4 > (3903) 3 > (3903) -4.02560710906982 > (3903) 2.69482207298279 > (3903) 3 > (3903) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0600 1.2600 0.0000 C 0 0 0 0 0 0 0.8300 0.7200 0.0000 C 0 0 0 0 0 0 1.6900 1.2300 0.0000 C 0 0 0 0 0 0 2.5500 0.7200 0.0000 C 0 0 0 0 0 0 2.5500 -0.2800 0.0000 C 0 0 0 0 0 0 1.6900 -0.7900 0.0000 C 0 0 0 0 0 0 0.8300 -0.2800 0.0000 C 0 0 0 0 0 0 1.6900 -1.7800 0.0000 O 0 0 0 0 0 0 2.5500 -2.2800 0.0000 C 0 0 0 0 0 0 3.4100 1.2000 0.0000 O 0 0 0 0 0 0 4.2600 0.6900 0.0000 C 0 0 0 0 0 0 -0.0600 2.2800 0.0000 O 0 0 0 0 0 0 -0.9300 0.7900 0.0000 N 0 0 0 0 0 0 -1.7700 1.3100 0.0000 C 0 0 0 0 0 0 -2.6600 0.8700 0.0000 C 0 0 0 0 0 0 -2.7800 -0.0900 0.0000 C 0 0 0 0 0 0 -3.7600 -0.3200 0.0000 C 0 0 0 0 0 0 -4.2600 0.5700 0.0000 C 0 0 0 0 0 0 -3.5600 1.3100 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 10 11 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (3904) ST088882 > (3904) C14H15NO3S > (3904) 277.344055175781 > (3904) FREE > (3904) 49 > (3904) H > (3904) 9 > (3904) MyriaScreenII > (3904) http://myriascreen.com/ > (3904) C(c1cc(OC)cc(c1)OC)(NCc1sccc1)=O > (3904) (3,5-dimethoxyphenyl)-N-(2-thienylmethyl)carboxamide > (3904) 4 > (3904) 4 > (3904) 4 > (3904) -4.02401161193848 > (3904) 2.88881254196167 > (3904) 3 > (3904) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8200 0.4300 0.0000 C 0 0 0 0 0 0 -1.8100 0.5100 0.0000 C 0 0 0 0 0 0 -2.0400 1.4700 0.0000 C 0 0 0 0 0 0 -1.1800 2.0100 0.0000 C 0 0 0 0 0 0 -1.1200 3.0300 0.0000 C 0 0 0 0 0 0 -0.4100 1.3400 0.0000 S 0 0 0 0 0 0 -3.0000 1.8900 0.0000 C 0 0 0 0 0 0 -2.5000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4900 -0.0600 0.0000 O 0 0 0 0 0 0 -4.1900 -0.8300 0.0000 C 0 0 0 0 0 0 -2.1900 -1.2100 0.0000 O 0 0 0 0 0 0 -0.2800 -0.4800 0.0000 N 0 0 0 0 0 0 0.7200 -0.4800 0.0000 C 0 0 0 0 0 0 1.2200 -1.3200 0.0000 C 0 0 0 0 0 0 2.2100 -1.3200 0.0000 C 0 0 0 0 0 0 2.7000 -2.1400 0.0000 C 0 0 0 0 0 0 2.2100 -3.0100 0.0000 C 0 0 0 0 0 0 1.2400 -3.0300 0.0000 C 0 0 0 0 0 0 0.7400 -2.1700 0.0000 C 0 0 0 0 0 0 3.6700 -2.1000 0.0000 O 0 0 0 0 0 0 4.1900 -2.9000 0.0000 C 0 0 0 0 0 0 1.2000 0.3900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 2 8 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 6 1 0 8 9 1 0 8 11 2 0 9 10 1 0 12 13 1 0 13 14 1 0 13 22 2 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 16 20 1 0 17 18 2 0 18 19 1 0 20 21 1 0 M END > (3905) ST088883 > (3905) C16H17NO4S > (3905) 319.381317138672 > (3905) FREE > (3905) 49 > (3905) A > (3905) 10 > (3905) MyriaScreenII > (3905) http://myriascreen.com/ > (3905) c1(c(c(C)c(s1)C)C(=O)OC)NC(c1cc(OC)ccc1)=O > (3905) methyl 2-[(3-methoxyphenyl)carbonylamino]-4,5-dimethylthiophene-3-carboxylate > (3905) 5 > (3905) 4 > (3905) 4 > (3905) -4.49348592758179 > (3905) 3.86705446243286 > (3905) 4 > (3905) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.0100 0.0000 C 0 0 0 0 0 0 -2.2400 0.1000 0.0000 C 0 0 0 0 0 0 -2.4000 1.0900 0.0000 C 0 0 0 0 0 0 -1.5400 1.5800 0.0000 C 0 0 0 0 0 0 -1.2300 2.5400 0.0000 C 0 0 0 0 0 0 -0.7900 0.8800 0.0000 S 0 0 0 0 0 0 -3.2500 1.5800 0.0000 C 0 0 0 0 0 0 -2.9400 2.6300 0.0000 C 0 0 0 0 0 0 -2.8900 -0.5200 0.0000 C 0 0 0 0 0 0 -3.7700 -0.1000 0.0000 N 0 0 0 0 0 0 -2.6400 -1.5200 0.0000 O 0 0 0 0 0 0 -0.7500 -0.8500 0.0000 N 0 0 0 0 0 0 0.2400 -0.8500 0.0000 C 0 0 0 0 0 0 0.7700 -1.7400 0.0000 C 0 0 0 0 0 0 1.7600 -1.7500 0.0000 C 0 0 0 0 0 0 2.2900 -0.8800 0.0000 C 0 0 0 0 0 0 3.3000 -0.9000 0.0000 C 0 0 0 0 0 0 3.7700 -1.7900 0.0000 C 0 0 0 0 0 0 3.2800 -2.6300 0.0000 C 0 0 0 0 0 0 2.2500 -2.6200 0.0000 C 0 0 0 0 0 0 0.7300 0.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 6 1 0 7 8 1 0 9 10 1 0 9 11 2 0 12 13 1 0 13 14 1 0 13 21 2 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (3906) ST088884 > (3906) C16H18N2O2S > (3906) 302.397186279297 > (3906) FREE > (3906) 49 > (3906) B > (3906) 10 > (3906) MyriaScreenII > (3906) http://myriascreen.com/ > (3906) c1(c(c(CC)c(s1)C)C(=O)N)NC(=O)Cc1ccccc1 > (3906) 4-ethyl-5-methyl-2-(2-phenylacetylamino)thiophene-3-carboxamide > (3906) 4 > (3906) 4 > (3906) 3 > (3906) -4.11070823669434 > (3906) 3.20095992088318 > (3906) 2 > (3906) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 1.5500 0.8500 0.0000 C 0 0 0 0 0 0 2.0600 1.7000 0.0000 C 0 0 0 0 0 0 1.5800 2.5600 0.0000 C 0 0 0 0 0 0 0.5900 2.5400 0.0000 C 0 0 0 0 0 0 0.1600 3.4200 0.0000 O 0 0 0 0 0 0 0.4700 2.3200 0.0000 O 0 0 0 0 0 0 2.1000 3.4400 0.0000 C 0 0 0 0 0 0 3.0900 3.4200 0.0000 C 0 0 0 0 0 0 3.5700 2.5500 0.0000 C 0 0 0 0 0 0 3.0500 1.7000 0.0000 C 0 0 0 0 0 0 2.0300 -0.0100 0.0000 O 0 0 0 0 0 0 0.5600 0.8500 0.0000 N 0 0 0 0 0 0 0.0600 1.7200 0.0000 C 0 0 0 0 0 0 -0.9500 1.7400 0.0000 C 0 0 0 0 0 0 -1.4700 0.8800 0.0000 N 0 0 0 0 0 0 -2.4600 0.8800 0.0000 C 0 0 0 0 0 0 -2.9700 0.0600 0.0000 C 0 0 0 0 0 0 -3.9800 0.0600 0.0000 C 0 0 0 0 0 0 -4.4700 0.9300 0.0000 C 0 0 0 0 0 0 -3.9600 1.7700 0.0000 C 0 0 0 0 0 0 -2.9500 1.7700 0.0000 C 0 0 0 0 0 0 -2.4600 -0.8500 0.0000 O 0 0 0 0 0 0 -2.9900 -1.6900 0.0000 C 0 0 0 0 0 0 -3.2100 -2.7000 0.0000 C 0 0 0 0 0 0 -0.9700 0.0000 0.0000 C 0 0 0 0 0 0 0.0400 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 12 13 1 0 12 26 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 25 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 22 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 1 0 23 24 1 0 25 26 1 0 M END > (3907) ST088888 > (3907) C20H28N2O4 > (3907) 360.453399658203 > (3907) FREE > (3907) 49 > (3907) C > (3907) 10 > (3907) MyriaScreenII > (3907) http://myriascreen.com/ > (3907) C(N1CCN(c2c(OCC)cccc2)CC1)(C1C(C(=O)O)CCCC1)=O > (3907) 2-{[4-(2-ethoxyphenyl)piperazinyl]carbonyl}cyclohexanecarboxylic acid > (3907) 6 > (3907) 4 > (3907) 5 > (3907) -5.13871669769287 > (3907) 5.28176069259644 > (3907) 4 > (3907) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.9700 0.4000 0.0000 C 0 0 0 0 0 0 -1.9700 0.4900 0.0000 C 0 0 0 0 0 0 -2.1300 1.4900 0.0000 C 0 0 0 0 0 0 -1.2600 1.9900 0.0000 C 0 0 0 0 0 0 -0.9500 2.9500 0.0000 C 0 0 0 0 0 0 -0.5100 1.2800 0.0000 S 0 0 0 0 0 0 -3.0000 1.9900 0.0000 C 0 0 0 0 0 0 -2.6800 3.0400 0.0000 C 0 0 0 0 0 0 -2.6300 -0.1300 0.0000 C 0 0 0 0 0 0 -3.5100 0.2900 0.0000 N 0 0 0 0 0 0 -2.3800 -1.1400 0.0000 O 0 0 0 0 0 0 -0.4600 -0.4700 0.0000 N 0 0 0 0 0 0 0.5400 -0.4700 0.0000 C 0 0 0 0 0 0 1.0500 -1.3200 0.0000 C 0 0 0 0 0 0 2.0400 -1.3200 0.0000 C 0 0 0 0 0 0 2.5300 -2.1500 0.0000 C 0 0 0 0 0 0 3.5100 -2.1100 0.0000 C 0 0 0 0 0 0 2.0400 -3.0200 0.0000 C 0 0 0 0 0 0 1.0600 -3.0400 0.0000 C 0 0 0 0 0 0 0.5600 -2.1700 0.0000 C 0 0 0 0 0 0 1.0200 0.4100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 6 1 0 7 8 1 0 9 10 1 0 9 11 2 0 12 13 1 0 13 14 1 0 13 21 2 0 14 15 1 0 14 20 2 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 M END > (3908) ST088890 > (3908) C16H18N2O2S > (3908) 302.397186279297 > (3908) FREE > (3908) 49 > (3908) D > (3908) 10 > (3908) MyriaScreenII > (3908) http://myriascreen.com/ > (3908) c1(c(c(CC)c(s1)C)C(=O)N)NC(c1cc(C)ccc1)=O > (3908) 4-ethyl-5-methyl-2-[(3-methylphenyl)carbonylamino]thiophene-3-carboxamide > (3908) 4 > (3908) 4 > (3908) 3 > (3908) -4.22406673431396 > (3908) 3.59386086463928 > (3908) 2 > (3908) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 3.8000 -0.6400 0.0000 C 0 0 0 0 0 0 3.0200 0.0100 0.0000 C 0 0 0 0 0 0 2.1100 -0.3400 0.0000 C 0 0 0 0 0 0 1.3300 0.3100 0.0000 C 0 0 0 0 0 0 1.4900 1.2700 0.0000 C 0 0 0 0 0 0 2.4300 1.6300 0.0000 C 0 0 0 0 0 0 3.2000 1.0000 0.0000 C 0 0 0 0 0 0 0.3800 -0.0400 0.0000 C 0 0 0 0 0 0 -0.4000 0.6100 0.0000 O 0 0 0 0 0 0 -1.3500 0.2800 0.0000 C 0 0 0 0 0 0 -2.0900 0.9400 0.0000 C 0 0 0 0 0 0 -3.0400 0.6400 0.0000 C 0 0 0 0 0 0 -3.2400 -0.3400 0.0000 C 0 0 0 0 0 0 -2.4800 -1.0000 0.0000 C 0 0 0 0 0 0 -1.5500 -0.7000 0.0000 C 0 0 0 0 0 0 -3.8200 1.2700 0.0000 O 0 0 0 0 0 0 -4.7500 0.9400 0.0000 C 0 0 0 0 0 0 4.7500 -0.2800 0.0000 O 0 0 0 0 0 0 3.6400 -1.6300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 2 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 16 17 1 0 M END > (3909) ST088893 > (3909) C15H14O4 > (3909) 258.273773193359 > (3909) FREE > (3909) 49 > (3909) E > (3909) 10 > (3909) MyriaScreenII > (3909) http://myriascreen.com/ > (3909) C(c1cc(COc2cc(OC)ccc2)ccc1)(=O)O > (3909) 3-[(3-methoxyphenoxy)methyl]benzoic acid > (3909) 4 > (3909) 4 > (3909) 6 > (3909) -4.26624822616577 > (3909) 4.23987722396851 > (3909) 4 > (3909) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -1.8400 -0.0500 0.0000 N 0 0 0 0 0 0 -1.4000 0.8500 0.0000 C 0 0 0 0 0 0 -0.4100 0.7000 0.0000 N 0 0 0 0 0 0 -0.2400 -0.2300 0.0000 C 0 0 0 0 0 0 -1.1000 -0.7100 0.0000 C 0 0 0 0 0 0 -1.2500 -1.7500 0.0000 O 0 0 0 0 0 0 0.6800 -0.6200 0.0000 C 0 0 0 0 0 0 1.4900 -0.0200 0.0000 C 0 0 0 0 0 0 2.4600 -0.2000 0.0000 O 0 0 0 0 0 0 2.9800 0.6500 0.0000 C 0 0 0 0 0 0 2.3100 1.3700 0.0000 C 0 0 0 0 0 0 1.3800 0.9500 0.0000 C 0 0 0 0 0 0 3.9700 0.7500 0.0000 C 0 0 0 0 0 0 4.5800 -0.0500 0.0000 O 0 0 0 0 0 0 5.5600 0.0600 0.0000 C 0 0 0 0 0 0 5.9500 0.9800 0.0000 O 0 0 0 0 0 0 6.1400 -0.7400 0.0000 C 0 0 0 0 0 0 -1.8900 1.7500 0.0000 S 0 0 0 0 0 0 -2.8600 -0.2000 0.0000 C 0 0 0 0 0 0 -3.5000 0.5800 0.0000 C 0 0 0 0 0 0 -4.5000 0.4100 0.0000 C 0 0 0 0 0 0 -5.1700 1.1600 0.0000 O 0 0 0 0 0 0 -6.1400 0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (3910) ST088906 > (3910) C15H18N2O5S > (3910) 338.384399414063 > (3910) FREE > (3910) 49 > (3910) F > (3910) 10 > (3910) MyriaScreenII > (3910) http://myriascreen.com/ > (3910) N1(C(=NC(/C1=O)=C\c1oc(COC(=O)C)cc1)S)CCCOC > (3910) (5-{[1-(3-methoxypropyl)-5-oxo-2-sulfanyl-1,3-diazolin-4-ylidene]methyl}-2-fur yl)methyl acetate > (3910) 7 > (3910) 4 > (3910) 9 > (3910) -4.04294157028198 > (3910) 1.99928486347198 > (3910) 5 > (3910) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.2100 2.0600 0.0000 C 0 0 0 0 0 0 0.2400 2.2100 0.0000 C 0 0 0 0 0 0 0.0600 3.1800 0.0000 N 0 0 0 0 0 0 0.9300 3.6500 0.0000 N 0 0 0 0 0 0 1.6600 2.9600 0.0000 C 0 0 0 0 0 0 1.0500 4.6400 0.0000 C 0 0 0 0 0 0 -0.4700 1.4800 0.0000 C 0 0 0 0 0 0 1.6800 1.1800 0.0000 C 0 0 0 0 0 0 1.1700 0.3200 0.0000 N 0 0 0 0 0 0 1.6800 -0.5400 0.0000 C 0 0 0 0 0 0 1.6300 -1.5900 0.0000 C 0 0 0 0 0 0 2.5800 -2.4800 0.0000 C 0 0 0 0 0 0 2.5200 -3.6400 0.0000 C 0 0 0 0 0 0 3.0100 -3.6900 0.0000 C 0 0 0 0 0 0 3.1100 -2.5400 0.0000 C 0 0 0 0 0 0 2.2000 -1.6500 0.0000 C 0 0 0 0 0 0 3.0700 -1.0900 0.0000 C 0 0 0 0 0 0 3.8900 -0.9900 0.0000 O 0 0 0 0 0 0 3.2100 -0.2200 0.0000 O 0 0 0 0 0 0 3.9400 -1.9700 0.0000 C 0 0 0 0 0 0 2.5100 -0.5300 0.0000 O 0 0 0 0 0 0 2.6800 1.2800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 8 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 1 0 4 6 1 0 8 9 1 0 8 22 1 0 9 10 1 0 10 11 1 0 10 21 2 0 11 12 1 0 11 16 1 0 12 13 1 0 12 20 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 2 0 17 19 1 0 M END > (3911) ST088910 > (3911) C16H21N3O3 > (3911) 303.361145019531 > (3911) FREE > (3911) 49 > (3911) G > (3911) 10 > (3911) MyriaScreenII > (3911) http://myriascreen.com/ > (3911) c1(c(nn(c1)C)C)C(NC(C1C(C2C=CC1C2)C(=O)O)=O)C > (3911) 3-{N-[(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl}bicyclo[2.2.1]hept-5-ene-2-car boxylic acid > (3911) 6 > (3911) 4 > (3911) 5 > (3911) -4.20625352859497 > (3911) 3.54876518249512 > (3911) 3 > (3911) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 21 0 0 0 0 0 0 0 0999 V2000 -0.5700 1.5200 0.0000 C 0 0 0 0 0 0 0.4100 1.6900 0.0000 O 0 0 0 0 0 0 -0.9200 0.5900 0.0000 C 0 0 0 0 0 0 -1.9100 0.4100 0.0000 C 0 0 0 0 0 0 -2.2500 -0.5300 0.0000 C 0 0 0 0 0 0 -3.2300 -0.6900 0.0000 C 0 0 0 0 0 0 -3.8700 0.0800 0.0000 O 0 0 0 0 0 0 -3.5900 -1.6300 0.0000 O 0 0 0 0 0 0 -0.2900 -0.1900 0.0000 N 0 0 0 0 0 0 0.7000 -0.0200 0.0000 C 0 0 0 0 0 0 1.3300 -0.8000 0.0000 C 0 0 0 0 0 0 2.3300 -0.7300 0.0000 C 0 0 0 0 0 0 2.8700 0.1200 0.0000 C 0 0 0 0 0 0 3.8700 0.0800 0.0000 O 0 0 0 0 0 0 2.3900 1.0000 0.0000 O 0 0 0 0 0 0 2.6900 -1.6600 0.0000 C 0 0 0 0 0 0 1.9300 -2.2900 0.0000 N 0 0 0 0 0 0 1.0800 -1.7600 0.0000 N 0 0 0 0 0 0 0.1400 -2.1300 0.0000 C 0 0 0 0 0 0 1.0500 0.9100 0.0000 O 0 0 0 0 0 0 -1.2100 2.2900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 21 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 9 10 1 0 10 11 1 0 10 20 2 0 11 12 2 0 11 18 1 0 12 13 1 0 12 16 1 0 13 14 1 0 13 15 2 0 16 17 2 0 17 18 1 0 18 19 1 0 M END > (3912) ST088912 > (3912) C11H13N3O7 > (3912) 299.240234375 > (3912) FREE > (3912) 49 > (3912) H > (3912) 10 > (3912) MyriaScreenII > (3912) http://myriascreen.com/ > (3912) C(=O)(C(CCC(=O)O)NC(c1c(C(=O)O)cnn1C)=O)O > (3912) 5-[N-(1,3-dicarboxypropyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid > (3912) 10 > (3912) 4 > (3912) 10 > (3912) -2.36080837249756 > (3912) -0.833800733089447 > (3912) 7 > (3912) 4 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.9500 2.0800 0.0000 N 0 0 0 0 0 0 2.9000 2.3800 0.0000 O 0 0 0 0 0 0 3.4700 1.5900 0.0000 C 0 0 0 0 0 0 4.4700 1.5900 0.0000 C 0 0 0 0 0 0 4.9800 0.7200 0.0000 O 0 0 0 0 0 0 4.9800 2.4500 0.0000 O 0 0 0 0 0 0 2.9000 0.7700 0.0000 C 0 0 0 0 0 0 1.9500 1.0900 0.0000 C 0 0 0 0 0 0 1.0800 0.5900 0.0000 C 0 0 0 0 0 0 0.2100 1.0900 0.0000 C 0 0 0 0 0 0 -0.6400 0.5900 0.0000 C 0 0 0 0 0 0 -0.6400 -0.4400 0.0000 C 0 0 0 0 0 0 -1.5100 -0.9400 0.0000 O 0 0 0 0 0 0 -2.3800 -0.4500 0.0000 C 0 0 0 0 0 0 -3.2400 -0.9500 0.0000 C 0 0 0 0 0 0 -4.1100 -0.4700 0.0000 C 0 0 0 0 0 0 -4.9600 -0.9700 0.0000 C 0 0 0 0 0 0 -4.9800 -1.9700 0.0000 C 0 0 0 0 0 0 -4.0800 -2.4500 0.0000 C 0 0 0 0 0 0 -3.2400 -1.9500 0.0000 C 0 0 0 0 0 0 0.2100 -0.9400 0.0000 C 0 0 0 0 0 0 1.0800 -0.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 2 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 22 2 0 10 11 2 0 11 12 1 0 12 13 1 0 12 21 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 1 0 M END > (3913) ST088914 > (3913) C17H15NO4 > (3913) 297.310424804688 > (3913) FREE > (3913) 49 > (3913) A > (3913) 11 > (3913) MyriaScreenII > (3913) http://myriascreen.com/ > (3913) N1=C(CC(O1)C(=O)O)c1ccc(cc1)OCc1ccccc1 > (3913) 3-[4-(phenylmethoxy)phenyl]-4,5-dihydroisoxazole-5-carboxylic acid > (3913) 5 > (3913) 4 > (3913) 3 > (3913) -4.25910615921021 > (3913) 3.72467517852783 > (3913) 4 > (3913) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -1.4900 0.3200 0.0000 C 0 0 0 0 0 0 -2.1500 1.0900 0.0000 C 0 0 0 0 0 0 -3.0500 0.7000 0.0000 C 0 0 0 0 0 0 -3.0000 -0.3200 0.0000 C 0 0 0 0 0 0 -2.0000 -0.5300 0.0000 S 0 0 0 0 0 0 -3.8600 -0.8400 0.0000 C 0 0 0 0 0 0 -4.7600 -0.3700 0.0000 C 0 0 0 0 0 0 -4.7900 0.6300 0.0000 C 0 0 0 0 0 0 -3.9400 1.1600 0.0000 C 0 0 0 0 0 0 -1.9600 2.0600 0.0000 C 0 0 0 0 0 0 -1.0000 2.4900 0.0000 O 0 0 0 0 0 0 -2.7100 2.6000 0.0000 N 0 0 0 0 0 0 -0.5000 0.3900 0.0000 N 0 0 0 0 0 0 0.0100 -0.4200 0.0000 C 0 0 0 0 0 0 1.0000 -0.3800 0.0000 C 0 0 0 0 0 0 1.6300 -1.2200 0.0000 S 0 0 0 0 0 0 2.6200 -1.1100 0.0000 C 0 0 0 0 0 0 3.0000 -0.1900 0.0000 N 0 0 0 0 0 0 4.0100 -0.0700 0.0000 C 0 0 0 0 0 0 4.6200 -0.8700 0.0000 C 0 0 0 0 0 0 4.2200 -1.8000 0.0000 C 0 0 0 0 0 0 3.2100 -1.9100 0.0000 N 0 0 0 0 0 0 4.7900 -2.6000 0.0000 C 0 0 0 0 0 0 4.4100 0.8400 0.0000 C 0 0 0 0 0 0 1.3900 0.5300 0.0000 C 0 0 0 0 0 0 2.3700 0.6500 0.0000 C 0 0 0 0 0 0 -0.4500 -1.3100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 2 0 10 12 1 0 13 14 1 0 14 15 1 0 14 27 2 0 15 16 1 0 15 25 1 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 19 24 1 0 20 21 2 0 21 22 1 0 21 23 1 0 25 26 1 0 M END > (3914) ST088931 > (3914) C19H24N4O2S2 > (3914) 404.557312011719 > (3914) FREE > (3914) 49 > (3914) B > (3914) 11 > (3914) MyriaScreenII > (3914) http://myriascreen.com/ > (3914) c1(c(c2CCCCc2s1)C(=O)N)NC(C(Sc1nc(cc(n1)C)C)CC)=O > (3914) 2-[2-(4,6-dimethylpyrimidin-2-ylthio)butanoylamino]-4,5,6,7-tetrahydrobenzo[b] thiophene-3-carboxamide > (3914) 6 > (3914) 4 > (3914) 4 > (3914) -4.62303876876831 > (3914) 3.35453510284424 > (3914) 2 > (3914) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 15 0 0 0 0 0 0 0 0999 V2000 -1.5100 0.8600 0.0000 C 0 0 0 0 0 0 -1.0100 1.7300 0.0000 C 0 0 0 0 0 0 -1.5300 2.5900 0.0000 O 0 0 0 0 0 0 -0.0200 1.7300 0.0000 O 0 0 0 0 0 0 -0.9900 -0.0100 0.0000 N 0 0 0 0 0 0 0.0100 0.0000 0.0000 C 0 0 0 0 0 0 0.5000 0.8700 0.0000 O 0 0 0 0 0 0 0.5100 -0.8600 0.0000 C 0 0 0 0 0 0 1.5200 -0.8600 0.0000 C 0 0 0 0 0 0 2.0200 -1.7200 0.0000 C 0 0 0 0 0 0 3.0100 -1.7100 0.0000 O 0 0 0 0 0 0 1.5300 -2.5900 0.0000 O 0 0 0 0 0 0 -2.5100 0.8500 0.0000 C 0 0 0 0 0 0 -3.0100 1.7100 0.0000 C 0 0 0 0 0 0 -2.5200 2.5800 0.0000 C 0 0 0 0 0 0 -3.0000 -0.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 2 3 2 0 2 4 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 13 14 1 0 13 16 1 0 14 15 1 0 M END > (3915) ST088939 > (3915) C10H17NO5 > (3915) 231.248718261719 > (3915) FREE > (3915) 49 > (3915) C > (3915) 11 > (3915) MyriaScreenII > (3915) http://myriascreen.com/ > (3915) C(C(NC(=O)CCC(=O)O)C(CC)C)(=O)O > (3915) 2-(3-carboxypropanoylamino)-3-methylpentanoic acid > (3915) 6 > (3915) 4 > (3915) 9 > (3915) -2.75450658798218 > (3915) 0.59991067647934 > (3915) 5 > (3915) 3 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -1.6800 -1.0500 0.0000 C 0 0 0 0 0 0 -1.1600 -1.8900 0.0000 C 0 0 0 0 0 0 -0.2000 -1.6600 0.0000 O 0 0 0 0 0 0 -0.0900 -0.7000 0.0000 C 0 0 0 0 0 0 -1.0100 -0.2900 0.0000 C 0 0 0 0 0 0 -1.3300 0.6200 0.0000 C 0 0 0 0 0 0 -2.2900 0.8200 0.0000 C 0 0 0 0 0 0 -2.9700 0.0800 0.0000 C 0 0 0 0 0 0 -2.6600 -0.8400 0.0000 C 0 0 0 0 0 0 -3.3600 -1.5700 0.0000 O 0 0 0 0 0 0 -3.1900 -2.6300 0.0000 C 0 0 0 0 0 0 -3.9900 0.3000 0.0000 O 0 0 0 0 0 0 -4.2700 1.2700 0.0000 C 0 0 0 0 0 0 0.8000 -0.2100 0.0000 C 0 0 0 0 0 0 1.6600 -0.7200 0.0000 C 0 0 0 0 0 0 2.5200 -0.1800 0.0000 C 0 0 0 0 0 0 3.3900 -0.6900 0.0000 C 0 0 0 0 0 0 4.2700 -0.1500 0.0000 C 0 0 0 0 0 0 4.2400 0.8100 0.0000 C 0 0 0 0 0 0 3.3800 1.3100 0.0000 C 0 0 0 0 0 0 2.5200 0.8000 0.0000 C 0 0 0 0 0 0 3.3800 2.3000 0.0000 O 0 0 0 0 0 0 2.5000 2.7900 0.0000 C 0 0 0 0 0 0 3.3900 -1.6800 0.0000 O 0 0 0 0 0 0 4.2600 -2.1700 0.0000 C 0 0 0 0 0 0 1.6800 -1.7100 0.0000 O 0 0 0 0 0 0 -1.5700 -2.7900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 2 27 2 0 3 4 1 0 4 5 1 0 4 14 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 1 0 12 13 1 0 14 15 1 0 15 16 1 0 15 26 2 0 16 17 2 0 16 21 1 0 17 18 1 0 17 24 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 24 25 1 0 M END > (3916) ST088947 > (3916) C20H20O7 > (3916) 372.374603271484 > (3916) FREE > (3916) 49 > (3916) D > (3916) 11 > (3916) MyriaScreenII > (3916) http://myriascreen.com/ > (3916) c12C(OC(c1ccc(c2OC)OC)CC(c1c(ccc(c1)OC)OC)=O)=O > (3916) 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofuran-1-on e > (3916) 7 > (3916) 4 > (3916) 7 > (3916) -4.54196166992188 > (3916) 3.092693567276 > (3916) 7 > (3916) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.0900 -0.8100 0.0000 C 0 0 0 0 0 0 -1.5700 -1.6600 0.0000 C 0 0 0 0 0 0 -0.6200 -1.4300 0.0000 O 0 0 0 0 0 0 -0.5000 -0.4600 0.0000 C 0 0 0 0 0 0 -1.4200 -0.0400 0.0000 C 0 0 0 0 0 0 -1.7300 0.8800 0.0000 C 0 0 0 0 0 0 -2.6900 1.0800 0.0000 C 0 0 0 0 0 0 -3.3700 0.3300 0.0000 C 0 0 0 0 0 0 -3.0500 -0.5900 0.0000 C 0 0 0 0 0 0 -3.7500 -1.3400 0.0000 O 0 0 0 0 0 0 -3.4700 -2.3300 0.0000 C 0 0 0 0 0 0 -4.3700 0.5500 0.0000 O 0 0 0 0 0 0 -4.6500 1.5400 0.0000 C 0 0 0 0 0 0 0.3800 0.0400 0.0000 C 0 0 0 0 0 0 1.2300 -0.4700 0.0000 C 0 0 0 0 0 0 2.0800 0.0700 0.0000 C 0 0 0 0 0 0 2.9500 -0.4500 0.0000 C 0 0 0 0 0 0 3.8100 0.1000 0.0000 C 0 0 0 0 0 0 3.7900 1.0700 0.0000 C 0 0 0 0 0 0 2.9400 1.5800 0.0000 C 0 0 0 0 0 0 2.0800 1.0600 0.0000 C 0 0 0 0 0 0 4.6500 1.5700 0.0000 O 0 0 0 0 0 0 4.6500 2.5700 0.0000 C 0 0 0 0 0 0 2.9400 -1.4500 0.0000 O 0 0 0 0 0 0 1.2500 -1.4800 0.0000 O 0 0 0 0 0 0 -1.9800 -2.5700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 2 26 2 0 3 4 1 0 4 5 1 0 4 14 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 1 0 12 13 1 0 14 15 1 0 15 16 1 0 15 25 2 0 16 17 2 0 16 21 1 0 17 18 1 0 17 24 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 M END > (3917) ST088949 > (3917) C19H18O7 > (3917) 358.347717285156 > (3917) FREE > (3917) 49 > (3917) E > (3917) 11 > (3917) MyriaScreenII > (3917) http://myriascreen.com/ > (3917) c12C(OC(c1ccc(c2OC)OC)CC(c1c(cc(cc1)OC)O)=O)=O > (3917) 3-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofura n-1-one > (3917) 7 > (3917) 4 > (3917) 7 > (3917) -4.25264310836792 > (3917) 2.76097011566162 > (3917) 7 > (3917) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -4.2900 0.2700 0.0000 C 0 0 0 0 0 0 -3.4400 -0.2200 0.0000 O 0 0 0 0 0 0 -2.6300 0.2400 0.0000 C 0 0 0 0 0 0 -1.7900 -0.2300 0.0000 C 0 0 0 0 0 0 -0.9400 0.2400 0.0000 C 0 0 0 0 0 0 -0.1000 -0.2300 0.0000 C 0 0 0 0 0 0 -0.1000 -1.1500 0.0000 O 0 0 0 0 0 0 0.7400 0.2400 0.0000 N 0 0 0 0 0 0 0.7400 1.2100 0.0000 C 0 0 0 0 0 0 -0.9400 1.2100 0.0000 C 0 0 0 0 0 0 -1.7900 1.6800 0.0000 C 0 0 0 0 0 0 -2.6300 1.2100 0.0000 C 0 0 0 0 0 0 1.1700 1.7700 0.0000 O 0 0 0 0 0 0 1.6100 -0.2400 0.0000 C 0 0 0 0 0 0 1.6300 -1.2800 0.0000 C 0 0 0 0 0 0 2.5300 -1.7700 0.0000 C 0 0 0 0 0 0 3.4100 -1.2400 0.0000 C 0 0 0 0 0 0 3.4100 -0.2200 0.0000 C 0 0 0 0 0 0 2.4900 0.2700 0.0000 C 0 0 0 0 0 0 4.2900 -1.7000 0.0000 O 0 0 0 0 0 0 -1.7900 -1.1200 0.0000 O 0 0 0 0 0 0 -2.6600 -1.6500 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 12 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 10 2 0 6 7 2 0 6 8 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 21 22 1 0 M END > (3918) ST088964 > (3918) C16H13NO5 > (3918) 299.282958984375 > (3918) FREE > (3918) 49 > (3918) F > (3918) 11 > (3918) MyriaScreenII > (3918) http://myriascreen.com/ > (3918) COc1c(c2C(N(C(c2cc1)=O)c1ccc(O)cc1)=O)OC > (3918) 2-(4-hydroxyphenyl)-4,5-dimethoxybenzo[c]azoline-1,3-dione > (3918) 6 > (3918) 4 > (3918) 3 > (3918) -3.19556045532227 > (3918) 6.16347156465054E-02 > (3918) 5 > (3918) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.4200 -0.3500 0.0000 C 0 0 0 0 0 0 -2.1700 0.3000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2200 0.0000 C 0 0 0 0 0 0 -2.8000 -1.1900 0.0000 C 0 0 0 0 0 0 -3.5300 -1.8700 0.0000 C 0 0 0 0 0 0 -4.4800 -1.5800 0.0000 C 0 0 0 0 0 0 -4.7200 -0.6100 0.0000 C 0 0 0 0 0 0 -3.9900 0.0700 0.0000 C 0 0 0 0 0 0 -1.8100 -1.2700 0.0000 S 0 0 0 0 0 0 -2.0800 1.2900 0.0000 C 0 0 0 0 0 0 -1.1600 1.7100 0.0000 N 0 0 0 0 0 0 -2.8900 1.8700 0.0000 O 0 0 0 0 0 0 -0.4500 -0.1200 0.0000 N 0 0 0 0 0 0 0.2400 -0.8400 0.0000 C 0 0 0 0 0 0 1.2100 -0.6200 0.0000 C 0 0 0 0 0 0 2.1600 -0.9300 0.0000 S 0 0 0 0 0 0 3.1100 -0.6200 0.0000 C 0 0 0 0 0 0 3.4100 0.3400 0.0000 S 0 0 0 0 0 0 4.4100 0.3300 0.0000 C 0 0 0 0 0 0 4.7200 -0.6100 0.0000 C 0 0 0 0 0 0 3.9200 -1.2100 0.0000 N 0 0 0 0 0 0 -0.0500 -1.8200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 9 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 1 0 10 12 2 0 13 14 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (3919) ST088979 > (3919) C14H17N3O2S3 > (3919) 355.506011962891 > (3919) FREE > (3919) 49 > (3919) G > (3919) 11 > (3919) MyriaScreenII > (3919) http://myriascreen.com/ > (3919) c1(c(c2CCCCc2s1)C(=O)N)NC(=O)CSC1=NCCS1 > (3919) 2-(2-(1,3-thiazolin-2-ylthio)acetylamino)-4,5,6,7-tetrahydrobenzo[b]thiophene- 3-carboxamide > (3919) 5 > (3919) 4 > (3919) 4 > (3919) -4.3408727645874 > (3919) 3.60413002967834 > (3919) 2 > (3919) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 0.6800 -1.0000 0.0000 N 0 0 0 0 0 0 1.4900 -0.4200 0.0000 C 0 0 0 0 0 0 1.1800 0.5400 0.0000 C 0 0 0 0 0 0 0.1800 0.5400 0.0000 C 0 0 0 0 0 0 -0.1300 -0.4200 0.0000 C 0 0 0 0 0 0 -1.0800 -0.7300 0.0000 C 0 0 0 0 0 0 -1.8200 -0.0600 0.0000 C 0 0 0 0 0 0 -2.7700 -0.3700 0.0000 C 0 0 0 0 0 0 -2.9800 -1.3500 0.0000 C 0 0 0 0 0 0 -2.2300 -2.0200 0.0000 C 0 0 0 0 0 0 -1.2800 -1.7100 0.0000 C 0 0 0 0 0 0 -0.4100 1.3500 0.0000 C 0 0 0 0 0 0 0.0000 2.2600 0.0000 N 0 0 0 0 0 0 0.9900 2.2700 0.0000 C 0 0 0 0 0 0 1.4900 3.1300 0.0000 C 0 0 0 0 0 0 2.4900 3.1300 0.0000 C 0 0 0 0 0 0 2.9800 4.0000 0.0000 C 0 0 0 0 0 0 -1.4000 1.2400 0.0000 C 0 0 0 0 0 0 1.7700 1.3500 0.0000 O 0 0 0 0 0 0 2.4500 -0.7300 0.0000 O 0 0 0 0 0 0 0.6800 -2.0000 0.0000 C 0 0 0 0 0 0 -0.1800 -2.5000 0.0000 C 0 0 0 0 0 0 -0.1900 -3.5000 0.0000 O 0 0 0 0 0 0 -1.0500 -4.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 2 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 12 18 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (3920) ST088989 > (3920) C19H26N2O3 > (3920) 330.427124023438 > (3920) FREE > (3920) 49 > (3920) H > (3920) 11 > (3920) MyriaScreenII > (3920) http://myriascreen.com/ > (3920) N1(CCOC)C(=O)C(=O)C(/C1c1ccccc1)=C( CCCC)C > (3920) 4-[(butylamino)ethylidene]-1-(2-methoxyethyl)-5-phenylazolidine-2,3-dione > (3920) 5 > (3920) 4 > (3920) 6 > (3920) -4.28739881515503 > (3920) 2.49655055999756 > (3920) 3 > (3920) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.0400 -0.9400 0.0000 C 0 0 0 0 0 0 -2.0400 -1.8800 0.0000 C 0 0 0 0 0 0 -1.2200 -2.3500 0.0000 O 0 0 0 0 0 0 -0.4100 -1.8800 0.0000 C 0 0 0 0 0 0 -0.4100 -0.9400 0.0000 C 0 0 0 0 0 0 -1.2200 -0.4700 0.0000 C 0 0 0 0 0 0 -1.2200 0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 0.9400 0.0000 S 0 0 0 0 0 0 -0.4100 1.8800 0.0000 C 0 0 0 0 0 0 -1.2200 2.3500 0.0000 C 0 0 0 0 0 0 -2.0400 0.9400 0.0000 C 0 0 0 0 0 0 0.4100 2.3500 0.0000 C 0 0 0 0 0 0 1.2200 -0.9400 0.0000 C 0 0 0 0 0 0 1.2200 -1.8800 0.0000 N 0 0 0 0 0 0 0.4100 -2.3500 0.0000 N 0 0 0 0 0 0 2.0400 -0.4700 0.0000 C 0 0 0 0 0 0 2.8500 -0.9400 0.0000 C 0 0 0 0 0 0 3.6600 -0.4700 0.0000 C 0 0 0 0 0 0 -2.8500 -2.3500 0.0000 N 0 0 0 0 0 0 -2.8500 -0.4700 0.0000 C 0 0 0 0 0 0 -3.6600 -0.9400 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 1 0 20 21 3 0 M END > (3921) R915300 > (3921) C15H16N4OS > (3921) 300.384399414063 > (3921) > (3921) 50 > (3921) A > (3921) 2 > (3921) MyriaScreenII > (3921) http://myriascreen.com/ > (3921) C1(=C(Oc2c(C1c1sc(cc1)C)c(n[nH]2)CCC)N)C#N > (3921) 6-amino-4-(5-methyl(2-thienyl))-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitri le > (3921) 5 > (3921) 4 > (3921) 3 > (3921) -4.06268787384033 > (3921) 3.20201706886292 > (3921) 1 > (3921) 3 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -2.0800 -1.6800 0.0000 C 0 0 0 0 0 0 -2.0800 -2.6400 0.0000 C 0 0 0 0 0 0 -1.2500 -3.1200 0.0000 O 0 0 0 0 0 0 -0.4200 -2.6400 0.0000 C 0 0 0 0 0 0 -0.4200 -1.6800 0.0000 C 0 0 0 0 0 0 -1.2500 -1.2000 0.0000 C 0 0 0 0 0 0 -1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 O 0 0 0 0 0 0 -0.4200 1.2000 0.0000 C 0 0 0 0 0 0 -1.2500 1.6800 0.0000 C 0 0 0 0 0 0 -2.0800 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.6800 0.0000 C 0 0 0 0 0 0 1.2500 1.2000 0.0000 C 0 0 0 0 0 0 2.0800 1.6800 0.0000 C 0 0 0 0 0 0 2.0800 2.6400 0.0000 C 0 0 0 0 0 0 1.2500 3.1200 0.0000 C 0 0 0 0 0 0 0.4200 2.6400 0.0000 C 0 0 0 0 0 0 -0.4200 3.1200 0.0000 Cl 0 0 0 0 0 0 2.9100 3.1200 0.0000 Cl 0 0 0 0 0 0 1.2500 0.2400 0.0000 Cl 0 0 0 0 0 0 1.2500 -1.6800 0.0000 C 0 0 0 0 0 0 1.2500 -2.6400 0.0000 N 0 0 0 0 0 0 0.4200 -3.1200 0.0000 N 0 0 0 0 0 0 2.0800 -1.2000 0.0000 C 0 0 0 0 0 0 2.9100 -1.6800 0.0000 C 0 0 0 0 0 0 3.7400 -1.2000 0.0000 C 0 0 0 0 0 0 3.7400 -0.2400 0.0000 C 0 0 0 0 0 0 2.9100 0.2400 0.0000 C 0 0 0 0 0 0 2.0800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9100 -3.1200 0.0000 N 0 0 0 0 0 0 -2.9100 -1.2000 0.0000 C 0 0 0 0 0 0 -3.7400 -1.6800 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 31 1 0 2 3 1 0 2 30 1 0 3 4 1 0 4 5 2 0 4 23 1 0 5 6 1 0 5 21 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 20 1 0 14 15 2 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 21 22 2 0 21 24 1 0 22 23 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 31 32 3 0 M END > (3922) R915319 > (3922) C23H13Cl3N4O2 > (3922) 483.740081787109 > (3922) > (3922) 50 > (3922) B > (3922) 2 > (3922) MyriaScreenII > (3922) http://myriascreen.com/ > (3922) C1(=C(Oc2c(C1c1oc(cc1)c1c(cc(cc1Cl)Cl)Cl)c(n[nH]2)c1ccccc1)N)C#N > (3922) 6-amino-3-phenyl-4-[5-(2,4,6-trichlorophenyl)(2-furyl)]-4H-pyrano[3,2-d]pyrazo le-5-carbonitrile > (3922) 6 > (3922) 3 > (3922) 1 > (3922) -5.71405696868896 > (3922) 6.43975400924683 > (3922) 2 > (3922) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.1100 -0.9700 0.0000 C 0 0 0 0 0 0 -2.1100 -1.9500 0.0000 C 0 0 0 0 0 0 -1.2600 -2.4300 0.0000 O 0 0 0 0 0 0 -0.4200 -1.9500 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 0.4900 0.0000 C 0 0 0 0 0 0 -2.1100 0.9700 0.0000 C 0 0 0 0 0 0 -2.1100 1.9500 0.0000 C 0 0 0 0 0 0 -1.2600 2.4300 0.0000 C 0 0 0 0 0 0 -0.4200 1.9500 0.0000 C 0 0 0 0 0 0 -0.4200 0.9700 0.0000 C 0 0 0 0 0 0 0.4200 0.4900 0.0000 O 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 -2.9500 2.4300 0.0000 O 0 0 0 0 0 0 -3.7900 1.9500 0.0000 C 0 0 0 0 0 0 1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 1.2600 -1.9500 0.0000 N 0 0 0 0 0 0 0.4200 -2.4300 0.0000 N 0 0 0 0 0 0 2.1100 -0.4900 0.0000 C 0 0 0 0 0 0 2.9500 -0.9700 0.0000 C 0 0 0 0 0 0 3.7900 -0.4900 0.0000 C 0 0 0 0 0 0 -2.9500 -2.4300 0.0000 N 0 0 0 0 0 0 -2.9500 -0.4900 0.0000 C 0 0 0 0 0 0 -3.7900 -0.9700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 15 16 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 1 0 21 22 1 0 24 25 3 0 M END > (3923) R915440 > (3923) C18H20N4O3 > (3923) 340.381958007813 > (3923) > (3923) 50 > (3923) C > (3923) 2 > (3923) MyriaScreenII > (3923) http://myriascreen.com/ > (3923) C1(=C(Oc2c(C1c1cc(ccc1OC)OC)c(n[nH]2)CCC)N)C#N > (3923) 6-amino-4-(2,5-dimethoxyphenyl)-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitri le > (3923) 7 > (3923) 4 > (3923) 5 > (3923) -4.11056280136108 > (3923) 2.73582625389099 > (3923) 3 > (3923) 3 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -2.0700 -1.6700 0.0000 C 0 0 0 0 0 0 -2.0700 -2.6300 0.0000 C 0 0 0 0 0 0 -1.2400 -3.1100 0.0000 O 0 0 0 0 0 0 -0.4100 -2.6300 0.0000 C 0 0 0 0 0 0 -0.4100 -1.6700 0.0000 C 0 0 0 0 0 0 -1.2400 -1.2000 0.0000 C 0 0 0 0 0 0 -1.2400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 0.2400 0.0000 O 0 0 0 0 0 0 -0.4100 1.2000 0.0000 C 0 0 0 0 0 0 -1.2400 1.6700 0.0000 C 0 0 0 0 0 0 -2.0700 0.2400 0.0000 C 0 0 0 0 0 0 0.4100 1.6700 0.0000 C 0 0 0 0 0 0 1.2400 1.2000 0.0000 C 0 0 0 0 0 0 2.0700 1.6700 0.0000 C 0 0 0 0 0 0 2.0700 2.6300 0.0000 C 0 0 0 0 0 0 1.2400 3.1100 0.0000 C 0 0 0 0 0 0 0.4100 2.6300 0.0000 C 0 0 0 0 0 0 -0.4100 3.1100 0.0000 Cl 0 0 0 0 0 0 2.9000 3.1100 0.0000 Cl 0 0 0 0 0 0 1.2400 0.2400 0.0000 Cl 0 0 0 0 0 0 1.2400 -1.6700 0.0000 C 0 0 0 0 0 0 1.2400 -2.6300 0.0000 N 0 0 0 0 0 0 0.4100 -3.1100 0.0000 N 0 0 0 0 0 0 2.0700 -1.2000 0.0000 C 0 0 0 0 0 0 2.9000 -1.6700 0.0000 C 0 0 0 0 0 0 3.7300 -1.2000 0.0000 C 0 0 0 0 0 0 -2.9000 -3.1100 0.0000 N 0 0 0 0 0 0 -2.9000 -1.2000 0.0000 C 0 0 0 0 0 0 -3.7300 -1.6700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 27 1 0 3 4 1 0 4 5 2 0 4 23 1 0 5 6 1 0 5 21 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 20 1 0 14 15 2 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 21 22 2 0 21 24 1 0 22 23 1 0 24 25 1 0 25 26 1 0 28 29 3 0 M END > (3924) R915467 > (3924) C20H15Cl3N4O2 > (3924) 449.722961425781 > (3924) > (3924) 50 > (3924) D > (3924) 2 > (3924) MyriaScreenII > (3924) http://myriascreen.com/ > (3924) C1(=C(Oc2c(C1c1oc(cc1)c1c(cc(cc1Cl)Cl)Cl)c(n[nH]2)CCC)N)C#N > (3924) 6-amino-3-propyl-4-[5-(2,4,6-trichlorophenyl)(2-furyl)]-4H-pyrano[3,2-d]pyrazo le-5-carbonitrile > (3924) 6 > (3924) 4 > (3924) 3 > (3924) -5.29771566390991 > (3924) 5.63393878936768 > (3924) 2 > (3924) 3 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -1.6500 -1.6700 0.0000 C 0 0 0 0 0 0 -1.6500 -2.6200 0.0000 C 0 0 0 0 0 0 -0.8300 -3.1000 0.0000 O 0 0 0 0 0 0 0.0000 -2.6200 0.0000 C 0 0 0 0 0 0 0.0000 -1.6700 0.0000 C 0 0 0 0 0 0 -0.8300 -1.1900 0.0000 C 0 0 0 0 0 0 -0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 O 0 0 0 0 0 0 0.0000 1.1900 0.0000 C 0 0 0 0 0 0 -0.8300 1.6700 0.0000 C 0 0 0 0 0 0 -1.6500 0.2400 0.0000 C 0 0 0 0 0 0 0.8300 1.6700 0.0000 C 0 0 0 0 0 0 1.6500 1.1900 0.0000 C 0 0 0 0 0 0 2.4800 1.6700 0.0000 C 0 0 0 0 0 0 2.4800 2.6200 0.0000 C 0 0 0 0 0 0 1.6500 3.1000 0.0000 C 0 0 0 0 0 0 0.8300 2.6200 0.0000 C 0 0 0 0 0 0 0.0000 3.1000 0.0000 Cl 0 0 0 0 0 0 3.3000 3.1000 0.0000 Cl 0 0 0 0 0 0 1.6500 0.2400 0.0000 Cl 0 0 0 0 0 0 1.6500 -1.6700 0.0000 C 0 0 0 0 0 0 1.6500 -2.6200 0.0000 N 0 0 0 0 0 0 0.8300 -3.1000 0.0000 N 0 0 0 0 0 0 2.4800 -1.1900 0.0000 C 0 0 0 0 0 0 -2.4800 -3.1000 0.0000 N 0 0 0 0 0 0 -2.4800 -1.1900 0.0000 C 0 0 0 0 0 0 -3.3000 -1.6700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 25 1 0 3 4 1 0 4 5 2 0 4 23 1 0 5 6 1 0 5 21 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 20 1 0 14 15 2 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 21 22 2 0 21 24 1 0 22 23 1 0 26 27 3 0 M END > (3925) R915483 > (3925) C18H11Cl3N4O2 > (3925) 421.669189453125 > (3925) > (3925) 50 > (3925) E > (3925) 2 > (3925) MyriaScreenII > (3925) http://myriascreen.com/ > (3925) C1(=C(Oc2c(C1c1oc(cc1)c1c(cc(cc1Cl)Cl)Cl)c(n[nH]2)C)N)C#N > (3925) 6-amino-3-methyl-4-[5-(2,4,6-trichlorophenyl)(2-furyl)]-4H-pyrano[3,2-d]pyrazo le-5-carbonitrile > (3925) 6 > (3925) 4 > (3925) 1 > (3925) -4.83613252639771 > (3925) 4.64020490646362 > (3925) 2 > (3925) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.0400 -0.9400 0.0000 C 0 0 0 0 0 0 -2.0400 -1.8800 0.0000 C 0 0 0 0 0 0 -1.2200 -2.3500 0.0000 O 0 0 0 0 0 0 -0.4100 -1.8800 0.0000 C 0 0 0 0 0 0 -0.4100 -0.9400 0.0000 C 0 0 0 0 0 0 -1.2200 -0.4700 0.0000 C 0 0 0 0 0 0 -1.2200 0.4700 0.0000 C 0 0 0 0 0 0 -2.0400 0.9400 0.0000 C 0 0 0 0 0 0 -1.2200 2.3500 0.0000 C 0 0 0 0 0 0 -0.4100 1.8800 0.0000 C 0 0 0 0 0 0 -0.4100 0.9400 0.0000 O 0 0 0 0 0 0 0.4100 2.3500 0.0000 C 0 0 0 0 0 0 1.2200 -0.9400 0.0000 C 0 0 0 0 0 0 1.2200 -1.8800 0.0000 N 0 0 0 0 0 0 0.4100 -2.3500 0.0000 N 0 0 0 0 0 0 2.0400 -0.4700 0.0000 C 0 0 0 0 0 0 2.8500 -0.9400 0.0000 C 0 0 0 0 0 0 3.6600 -0.4700 0.0000 C 0 0 0 0 0 0 -2.8500 -2.3500 0.0000 N 0 0 0 0 0 0 -2.8500 -0.4700 0.0000 C 0 0 0 0 0 0 -3.6600 -0.9400 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 1 0 20 21 3 0 M END > (3926) R915610 > (3926) C15H16N4O2 > (3926) 284.317810058594 > (3926) > (3926) 50 > (3926) F > (3926) 2 > (3926) MyriaScreenII > (3926) http://myriascreen.com/ > (3926) C1(=C(Oc2c(C1c1ccc(o1)C)c(n[nH]2)CCC)N)C#N > (3926) 6-amino-4-(5-methyl(2-furyl))-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile > (3926) 6 > (3926) 4 > (3926) 3 > (3926) -3.78414034843445 > (3926) 2.54144716262817 > (3926) 2 > (3926) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 1.0000 0.0000 Cl 0 0 0 0 0 0 4.3300 -1.0000 0.0000 Cl 0 0 0 0 0 0 0.0000 0.5000 0.0000 O 0 0 0 0 0 0 -4.3300 1.0000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 8 18 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (3927) R915793 > (3927) C12H8Cl3N3O > (3927) 316.5732421875 > (3927) > (3927) 50 > (3927) G > (3927) 2 > (3927) MyriaScreenII > (3927) http://myriascreen.com/ > (3927) c1(cnc(cc1)/N=C( c1cc(c(cc1)Cl)Cl)O)Cl > (3927) (1Z)-1-[(3,4-dichlorophenyl)amino]-2-(5-chloro(2-pyridyl))-2-azaethen-1-ol > (3927) 4 > (3927) 4 > (3927) 1 > (3927) -4.31839752197266 > (3927) 4.25515174865723 > (3927) 1 > (3927) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.6700 1.6900 0.0000 C 0 0 0 0 0 0 -1.6700 0.7200 0.0000 N 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.7200 0.0000 C 0 0 0 0 0 0 0.0000 1.6900 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.7200 0.0000 C 0 0 0 0 0 0 1.6700 -1.2100 0.0000 C 0 0 0 0 0 0 2.5100 -0.7200 0.0000 C 0 0 0 0 0 0 2.5100 0.2400 0.0000 C 0 0 0 0 0 0 1.6700 0.7200 0.0000 C 0 0 0 0 0 0 3.3500 -1.2100 0.0000 N 0 0 0 0 0 0 4.1800 -0.7200 0.0000 O 0 0 0 0 0 0 3.3500 -2.1700 0.0000 O 0 0 0 0 0 0 -2.5100 0.2400 0.0000 C 0 0 0 0 0 0 -3.3500 0.7200 0.0000 C 0 0 0 0 0 0 -3.3500 1.6900 0.0000 C 0 0 0 0 0 0 -2.5100 2.1700 0.0000 C 0 0 0 0 0 0 -4.1800 0.2400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 14 2 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M CHG 2 12 1 13 -1 M END > (3928) R915890 > (3928) C13H8ClN3O2 > (3928) 273.678253173828 > (3928) > (3928) 50 > (3928) H > (3928) 2 > (3928) MyriaScreenII > (3928) http://myriascreen.com/ > (3928) c12n(cc(n2)c2ccc(cc2)[N+]([O-])=O)cc(cc1)Cl > (3928) 6-chloro-2-(4-nitrophenyl)-4-hydroimidazo[1,2-a]pyridine > (3928) 5 > (3928) 4 > (3928) 0 > (3928) -4.43236398696899 > (3928) 4.28530406951904 > (3928) 2 > (3928) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 31 0 0 0 0 0 0 0 0999 V2000 -2.0700 -1.6700 0.0000 C 0 0 0 0 0 0 -2.0700 -2.6300 0.0000 C 0 0 0 0 0 0 -1.2400 -3.1000 0.0000 O 0 0 0 0 0 0 -0.4100 -2.6300 0.0000 C 0 0 0 0 0 0 -0.4100 -1.6700 0.0000 C 0 0 0 0 0 0 -1.2400 -1.1900 0.0000 C 0 0 0 0 0 0 -1.2400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0700 0.2400 0.0000 C 0 0 0 0 0 0 -2.0700 1.1900 0.0000 C 0 0 0 0 0 0 -1.2400 1.6700 0.0000 C 0 0 0 0 0 0 -0.4100 1.1900 0.0000 C 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 0.4100 1.6700 0.0000 O 0 0 0 0 0 0 0.4100 2.6300 0.0000 C 0 0 0 0 0 0 -0.4100 3.1000 0.0000 O 0 0 0 0 0 0 1.2400 -1.6700 0.0000 C 0 0 0 0 0 0 1.2400 -2.6300 0.0000 N 0 0 0 0 0 0 0.4100 -3.1000 0.0000 N 0 0 0 0 0 0 2.0700 -1.1900 0.0000 C 0 0 0 0 0 0 2.8900 -1.6700 0.0000 C 0 0 0 0 0 0 3.7200 -1.1900 0.0000 C 0 0 0 0 0 0 3.7200 -0.2400 0.0000 C 0 0 0 0 0 0 2.8900 0.2400 0.0000 C 0 0 0 0 0 0 2.0700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.8900 -3.1000 0.0000 N 0 0 0 0 0 0 -2.8900 -1.1900 0.0000 C 0 0 0 0 0 0 -3.7200 -1.6700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 25 1 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 16 17 2 0 16 19 1 0 17 18 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 26 27 3 0 M END > (3929) R916072 > (3929) C20H14N4O3 > (3929) 358.356323242188 > (3929) > (3929) 50 > (3929) A > (3929) 3 > (3929) MyriaScreenII > (3929) http://myriascreen.com/ > (3929) C1(=C(Oc2c(C1c1ccc3c(c1)OCO3)c(n[nH]2)c1ccccc1)N)C#N > (3929) 4-(2H-benzo[d]1,3-dioxolan-5-yl)-6-amino-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-c arbonitrile > (3929) 7 > (3929) 4 > (3929) 1 > (3929) -4.19752597808838 > (3929) 2.87285971641541 > (3929) 3 > (3929) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.9600 0.4800 0.0000 N 0 0 0 0 0 0 -1.9600 -0.4800 0.0000 C 0 0 0 0 0 0 -1.1300 -0.9600 0.0000 N 0 0 0 0 0 0 -0.3000 -0.4800 0.0000 C 0 0 0 0 0 0 -0.3000 0.4800 0.0000 C 0 0 0 0 0 0 -1.1300 0.9600 0.0000 C 0 0 0 0 0 0 -1.1300 1.9200 0.0000 O 0 0 0 0 0 0 1.3600 0.4800 0.0000 N 0 0 0 0 0 0 1.3600 -0.4800 0.0000 C 0 0 0 0 0 0 0.5300 -0.9600 0.0000 N 0 0 0 0 0 0 2.1900 -0.9600 0.0000 S 0 0 0 0 0 0 1.8400 1.3100 0.0000 C 0 0 0 0 0 0 2.7900 1.3100 0.0000 C 0 0 0 0 0 0 -1.1300 -1.9200 0.0000 C 0 0 0 0 0 0 -2.7900 -0.9600 0.0000 O 0 0 0 0 0 0 -2.7900 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 16 1 0 2 3 1 0 2 15 2 0 3 4 1 0 3 14 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 12 13 1 0 M END > (3930) R916579 > (3930) C9H12N4O2S > (3930) 240.286041259766 > (3930) > (3930) 50 > (3930) B > (3930) 3 > (3930) MyriaScreenII > (3930) http://myriascreen.com/ > (3930) n1(c(n(c2c(c1=O)n(c(n2)S)CC)C)=O)C > (3930) 7-ethyl-1,3-dimethyl-8-sulfanyl-1,3,7-trihydropurine-2,6-dione > (3930) 6 > (3930) 4 > (3930) 2 > (3930) -3.17313003540039 > (3930) 0.497198313474655 > (3930) 2 > (3930) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.3700 0.2400 0.0000 N 0 0 0 0 0 0 -3.3700 -0.7300 0.0000 C 0 0 0 0 0 0 -2.5300 -1.2200 0.0000 N 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 0.7300 0.0000 C 0 0 0 0 0 0 -2.5300 1.7000 0.0000 O 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2200 0.0000 N 0 0 0 0 0 0 0.8400 -1.2200 0.0000 N 0 0 0 0 0 0 0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 2.5300 0.7300 0.0000 C 0 0 0 0 0 0 3.3700 0.2400 0.0000 C 0 0 0 0 0 0 4.2100 0.7300 0.0000 C 0 0 0 0 0 0 4.2100 1.7000 0.0000 C 0 0 0 0 0 0 3.3700 2.1900 0.0000 C 0 0 0 0 0 0 2.5300 1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 -2.1900 0.0000 C 0 0 0 0 0 0 -4.2100 -1.2200 0.0000 O 0 0 0 0 0 0 -4.2100 0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (3931) R916625 > (3931) C17H21N5O2 > (3931) 327.38623046875 > (3931) > (3931) 50 > (3931) C > (3931) 3 > (3931) MyriaScreenII > (3931) http://myriascreen.com/ > (3931) n1(c(n(c2c(c1=O)n(c(n2)N(C)C)CCc1ccccc1)C)=O)C > (3931) 8-(dimethylamino)-1,3-dimethyl-7-(2-phenylethyl)-1,3,7-trihydropurine-2,6-dion e > (3931) 7 > (3931) 4 > (3931) 2 > (3931) -4.32895755767822 > (3931) 2.39726042747498 > (3931) 2 > (3931) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 N 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 2.5100 0.7300 0.0000 C 0 0 0 0 0 0 1.6800 2.1800 0.0000 C 0 0 0 0 0 0 1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 1.6800 -1.6900 0.0000 C 0 0 0 0 0 0 2.5100 -2.1800 0.0000 C 0 0 0 0 0 0 2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 3.3500 -0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 0.7300 0.0000 N 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 2.1800 0.0000 O 0 0 0 0 0 0 -3.3500 1.2100 0.0000 C 0 0 0 0 0 0 -3.3500 -0.7300 0.0000 O 0 0 0 0 0 0 -1.6800 -1.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 1 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 1 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (3932) R917826 > (3932) C14H23N5O2 > (3932) 293.369110107422 > (3932) > (3932) 50 > (3932) D > (3932) 3 > (3932) MyriaScreenII > (3932) http://myriascreen.com/ > (3932) c12c(nc(n2C(C)C)N(CC)CC)n(c(n(c1=O)C)=O)C > (3932) 8-(diethylamino)-1,3-dimethyl-7-(methylethyl)-1,3,7-trihydropurine-2,6-dione > (3932) 7 > (3932) 4 > (3932) 3 > (3932) -4.00627756118774 > (3932) 1.91538941860199 > (3932) 2 > (3932) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 N 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 N 0 0 0 0 0 0 1.6700 0.9600 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 3.3400 -0.9600 0.0000 C 0 0 0 0 0 0 3.3400 -1.9300 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 N 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 0.4800 0.0000 N 0 0 0 0 0 0 -1.6700 0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 1.9300 0.0000 O 0 0 0 0 0 0 -3.3400 0.9600 0.0000 C 0 0 0 0 0 0 -3.3400 -0.9600 0.0000 O 0 0 0 0 0 0 -1.6700 -1.9300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 18 1 0 12 13 1 0 12 17 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (3933) R917885 > (3933) C12H18N4O2 > (3933) 250.300674438477 > (3933) > (3933) 50 > (3933) E > (3933) 3 > (3933) MyriaScreenII > (3933) http://myriascreen.com/ > (3933) c12c(ncn2CCCCC)n(c(n(c1=O)C)=O)C > (3933) 1,3-dimethyl-7-pentyl-1,3,7-trihydropurine-2,6-dione > (3933) 6 > (3933) 4 > (3933) 4 > (3933) -3.75908637046814 > (3933) 1.93031942844391 > (3933) 2 > (3933) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.0500 0.7000 0.0000 C 0 0 0 0 0 0 -1.0500 -0.2700 0.0000 C 0 0 0 0 0 0 -0.2000 -0.7600 0.0000 N 0 0 0 0 0 0 0.6400 -0.2700 0.0000 C 0 0 0 0 0 0 0.6400 0.7000 0.0000 N 0 0 0 0 0 0 1.1300 1.5500 0.0000 C 0 0 0 0 0 0 2.1000 1.5500 0.0000 C 0 0 0 0 0 0 2.5900 0.7000 0.0000 O 0 0 0 0 0 0 2.5900 2.3900 0.0000 C 0 0 0 0 0 0 0.6400 2.3900 0.0000 C 0 0 0 0 0 0 1.4800 -0.7600 0.0000 N 0 0 0 0 0 0 1.4100 -1.7300 0.0000 C 0 0 0 0 0 0 2.1300 -2.3900 0.0000 C 0 0 0 0 0 0 3.0900 -2.2400 0.0000 C 0 0 0 0 0 0 3.5700 -1.4000 0.0000 C 0 0 0 0 0 0 3.2200 -0.5000 0.0000 C 0 0 0 0 0 0 2.2900 -0.2100 0.0000 C 0 0 0 0 0 0 -1.8900 -0.7600 0.0000 N 0 0 0 0 0 0 -2.7300 -0.2700 0.0000 C 0 0 0 0 0 0 -2.7300 0.7000 0.0000 N 0 0 0 0 0 0 -1.8900 1.1900 0.0000 C 0 0 0 0 0 0 -1.8900 2.1600 0.0000 O 0 0 0 0 0 0 -3.5700 1.1900 0.0000 C 0 0 0 0 0 0 -3.5700 -0.7600 0.0000 O 0 0 0 0 0 0 -1.8900 -1.7300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 2 0 7 9 1 0 11 12 1 0 11 17 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 18 25 1 0 19 20 1 0 19 24 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (3934) R918598 > (3934) C17H25N5O3 > (3934) 347.417388916016 > (3934) > (3934) 50 > (3934) F > (3934) 3 > (3934) MyriaScreenII > (3934) http://myriascreen.com/ > (3934) c12c(nc(n2C(C(=O)C)C)N2CCCCCC2)n(c(n(c1=O)C)=O)C > (3934) 8-azaperhydroepinyl-1,3-dimethyl-7-(1-methyl-2-oxopropyl)-1,3,7-trihydropurine -2,6-dione > (3934) 8 > (3934) 4 > (3934) 2 > (3934) -4.06750154495239 > (3934) 1.30044162273407 > (3934) 3 > (3934) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.3700 0.0000 C 0 0 0 0 0 0 -1.2600 -0.6000 0.0000 C 0 0 0 0 0 0 -0.4200 -1.0800 0.0000 N 0 0 0 0 0 0 0.4200 -0.6000 0.0000 C 0 0 0 0 0 0 0.4200 0.3700 0.0000 N 0 0 0 0 0 0 0.9000 1.2100 0.0000 C 0 0 0 0 0 0 1.8700 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 2.0400 0.0000 C 0 0 0 0 0 0 1.2600 -1.0800 0.0000 N 0 0 0 0 0 0 2.0900 -0.6000 0.0000 C 0 0 0 0 0 0 2.9300 -1.0800 0.0000 C 0 0 0 0 0 0 3.7700 -0.6000 0.0000 C 0 0 0 0 0 0 -2.0900 -1.0800 0.0000 N 0 0 0 0 0 0 -2.9300 -0.6000 0.0000 C 0 0 0 0 0 0 -2.9300 0.3700 0.0000 N 0 0 0 0 0 0 -2.0900 0.8500 0.0000 C 0 0 0 0 0 0 -2.0900 1.8200 0.0000 O 0 0 0 0 0 0 -3.7700 0.8500 0.0000 C 0 0 0 0 0 0 -3.7700 -1.0800 0.0000 O 0 0 0 0 0 0 -2.0900 -2.0400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 1 0 9 10 1 0 10 11 1 0 11 12 2 0 13 14 1 0 13 20 1 0 14 15 1 0 14 19 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (3935) R918601 > (3935) C13H19N5O2 > (3935) 277.326354980469 > (3935) > (3935) 50 > (3935) G > (3935) 3 > (3935) MyriaScreenII > (3935) http://myriascreen.com/ > (3935) c12c(nc(n2C(C)C)NCC=C)n(c(n(c1=O)C)=O)C > (3935) 1,3-dimethyl-7-(methylethyl)-8-(prop-2-enylamino)-1,3,7-trihydropurine-2,6-dio ne > (3935) 7 > (3935) 4 > (3935) 3 > (3935) -3.57896375656128 > (3935) 1.12763476371765 > (3935) 2 > (3935) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.6800 0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 N 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.7300 0.0000 N 0 0 0 0 0 0 0.8400 1.2200 0.0000 C 0 0 0 0 0 0 1.6800 0.7300 0.0000 C 0 0 0 0 0 0 0.8400 2.1900 0.0000 C 0 0 0 0 0 0 0.8400 -0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 1.6800 -2.1900 0.0000 C 0 0 0 0 0 0 2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 3.3700 -2.1900 0.0000 C 0 0 0 0 0 0 3.3700 -3.1600 0.0000 C 0 0 0 0 0 0 2.5300 -3.6500 0.0000 C 0 0 0 0 0 0 1.6800 -3.1600 0.0000 C 0 0 0 0 0 0 -2.5300 -0.7300 0.0000 N 0 0 0 0 0 0 -3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3700 0.7300 0.0000 N 0 0 0 0 0 0 -2.5300 1.2200 0.0000 C 0 0 0 0 0 0 -2.5300 2.1900 0.0000 O 0 0 0 0 0 0 -4.2100 1.2200 0.0000 C 0 0 0 0 0 0 -4.2100 -0.7300 0.0000 O 0 0 0 0 0 0 -2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 17 24 1 0 18 19 1 0 18 23 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (3936) R918776 > (3936) C17H21N5O2 > (3936) 327.38623046875 > (3936) > (3936) 50 > (3936) H > (3936) 3 > (3936) MyriaScreenII > (3936) http://myriascreen.com/ > (3936) c12c(nc(n2C(C)C)NCc2ccccc2)n(c(n(c1=O)C)=O)C > (3936) 1,3-dimethyl-7-(methylethyl)-8-[benzylamino]-1,3,7-trihydropurine-2,6-dione > (3936) 7 > (3936) 4 > (3936) 2 > (3936) -4.17861366271973 > (3936) 2.22181749343872 > (3936) 2 > (3936) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 N 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 2.5100 0.7300 0.0000 C 0 0 0 0 0 0 1.6800 2.1800 0.0000 C 0 0 0 0 0 0 1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 1.6800 -1.6900 0.0000 C 0 0 0 0 0 0 2.5100 -2.1800 0.0000 C 0 0 0 0 0 0 3.3500 -1.6900 0.0000 C 0 0 0 0 0 0 0.8400 -2.1800 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 0.7300 0.0000 N 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 2.1800 0.0000 O 0 0 0 0 0 0 -3.3500 1.2100 0.0000 C 0 0 0 0 0 0 -3.3500 -0.7300 0.0000 O 0 0 0 0 0 0 -1.6800 -1.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (3937) R918806 > (3937) C14H23N5O2 > (3937) 293.369110107422 > (3937) > (3937) 50 > (3937) A > (3937) 4 > (3937) MyriaScreenII > (3937) http://myriascreen.com/ > (3937) c12c(nc(n2C(C)C)NC(CC)C)n(c(n(c1=O)C)=O)C > (3937) 1,3-dimethyl-7-(methylethyl)-8-[(methylpropyl)amino]-1,3,7-trihydropurine-2,6- dione > (3937) 7 > (3937) 4 > (3937) 3 > (3937) -3.88631558418274 > (3937) 1.84250164031982 > (3937) 2 > (3937) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.1000 0.4900 0.0000 C 0 0 0 0 0 0 -2.1000 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 N 0 0 0 0 0 0 0.4200 0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -0.9700 0.0000 S 0 0 0 0 0 0 1.2600 -0.4900 0.0000 C 0 0 0 0 0 0 2.1000 -0.9700 0.0000 C 0 0 0 0 0 0 2.9400 -0.4900 0.0000 N 0 0 0 0 0 0 3.7800 -0.9700 0.0000 C 0 0 0 0 0 0 4.6200 -0.4900 0.0000 C 0 0 0 0 0 0 4.6200 0.4900 0.0000 C 0 0 0 0 0 0 3.7800 0.9700 0.0000 C 0 0 0 0 0 0 2.9400 0.4900 0.0000 C 0 0 0 0 0 0 -2.9400 -0.9700 0.0000 N 0 0 0 0 0 0 -3.7800 -0.4900 0.0000 C 0 0 0 0 0 0 -3.7800 0.4900 0.0000 N 0 0 0 0 0 0 -2.9400 0.9700 0.0000 C 0 0 0 0 0 0 -2.9400 1.9400 0.0000 O 0 0 0 0 0 0 -4.6200 -0.9700 0.0000 O 0 0 0 0 0 0 -2.9400 -1.9400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 22 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 M END > (3938) R918881 > (3938) C14H21N5O2S > (3938) 323.419250488281 > (3938) > (3938) 50 > (3938) B > (3938) 4 > (3938) MyriaScreenII > (3938) http://myriascreen.com/ > (3938) c12c(nc(n2C)SCCN2CCCCC2)n(c([nH]c1=O)=O)C > (3938) 3,7-dimethyl-8-(2-piperidylethylthio)-1,3,7-trihydropurine-2,6-dione > (3938) 7 > (3938) 4 > (3938) 3 > (3938) -3.82337260246277 > (3938) 1.31847286224365 > (3938) 2 > (3938) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.5300 1.4600 0.0000 N 0 0 0 0 0 0 -2.5300 0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 0.0000 0.0000 N 0 0 0 0 0 0 -0.8400 0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 1.4600 0.0000 C 0 0 0 0 0 0 -1.6900 1.9500 0.0000 C 0 0 0 0 0 0 -1.6900 2.9200 0.0000 O 0 0 0 0 0 0 0.8400 1.4600 0.0000 N 0 0 0 0 0 0 0.8400 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 1.6900 0.0000 0.0000 N 0 0 0 0 0 0 2.5300 0.4900 0.0000 C 0 0 0 0 0 0 2.5300 1.4600 0.0000 C 0 0 0 0 0 0 1.6900 1.9500 0.0000 C 0 0 0 0 0 0 3.3700 1.9500 0.0000 O 0 0 0 0 0 0 1.6900 -0.9700 0.0000 C 0 0 0 0 0 0 0.8400 -1.4600 0.0000 C 0 0 0 0 0 0 0.8400 -2.4300 0.0000 C 0 0 0 0 0 0 1.6900 -2.9200 0.0000 C 0 0 0 0 0 0 2.5300 -2.4300 0.0000 C 0 0 0 0 0 0 2.5300 -1.4600 0.0000 C 0 0 0 0 0 0 -1.6900 -0.9700 0.0000 C 0 0 0 0 0 0 -3.3700 0.0000 0.0000 O 0 0 0 0 0 0 -3.3700 1.9500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 13 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (3939) R918962 > (3939) C16H17N5O3 > (3939) 327.342864990234 > (3939) > (3939) 50 > (3939) C > (3939) 4 > (3939) MyriaScreenII > (3939) http://myriascreen.com/ > (3939) n1(c(n(c2c(c1=O)n1c(n2)N(CC(C1)O)c1ccccc1)C)=O)C > (3939) 7-hydroxy-1,3-dimethyl-9-phenyl-1,3,5-trihydro-6H,7H,8H-1,3-diazaperhydroino[1 ,2-h]purine-2,4-dione > (3939) 8 > (3939) 4 > (3939) 1 > (3939) -3.64013743400574 > (3939) 0.551079928874969 > (3939) 3 > (3939) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 1.2500 0.4800 0.0000 N 0 0 0 0 0 0 2.0900 0.9600 0.0000 C 0 0 0 0 0 0 2.0900 1.9300 0.0000 C 0 0 0 0 0 0 2.9200 0.4800 0.0000 C 0 0 0 0 0 0 2.0900 -0.9600 0.0000 N 0 0 0 0 0 0 2.0900 -1.9300 0.0000 C 0 0 0 0 0 0 2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 N 0 0 0 0 0 0 -2.0900 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 0.4800 0.0000 N 0 0 0 0 0 0 -1.2500 0.9600 0.0000 C 0 0 0 0 0 0 -1.2500 1.9300 0.0000 O 0 0 0 0 0 0 -2.9200 0.9600 0.0000 C 0 0 0 0 0 0 -2.9200 -0.9600 0.0000 O 0 0 0 0 0 0 -1.2500 -1.9300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 1 0 9 10 1 0 9 11 1 0 12 13 1 0 12 19 1 0 13 14 1 0 13 18 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (3940) R919012 > (3940) C12H19N5O2 > (3940) 265.315368652344 > (3940) > (3940) 50 > (3940) D > (3940) 4 > (3940) MyriaScreenII > (3940) http://myriascreen.com/ > (3940) c12c(nc(n2C(C)C)N(C)C)n(c(n(c1=O)C)=O)C > (3940) 8-(dimethylamino)-1,3-dimethyl-7-(methylethyl)-1,3,7-trihydropurine-2,6-dione > (3940) 7 > (3940) 4 > (3940) 1 > (3940) -3.54464197158813 > (3940) 0.92160427570343 > (3940) 2 > (3940) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 1.2500 0.4800 0.0000 N 0 0 0 0 0 0 2.0800 0.9600 0.0000 C 0 0 0 0 0 0 2.9200 0.4800 0.0000 C 0 0 0 0 0 0 2.0800 1.9300 0.0000 C 0 0 0 0 0 0 2.0800 -0.9600 0.0000 N 0 0 0 0 0 0 2.0800 -1.9300 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 N 0 0 0 0 0 0 -2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 0.4800 0.0000 N 0 0 0 0 0 0 -1.2500 0.9600 0.0000 C 0 0 0 0 0 0 -1.2500 1.9300 0.0000 O 0 0 0 0 0 0 -2.9200 0.9600 0.0000 C 0 0 0 0 0 0 -2.9200 -0.9600 0.0000 O 0 0 0 0 0 0 -1.2500 -1.9300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 1 0 9 10 1 0 11 12 1 0 11 18 1 0 12 13 1 0 12 17 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (3941) R919136 > (3941) C11H17N5O2 > (3941) 251.288482666016 > (3941) > (3941) 50 > (3941) E > (3941) 4 > (3941) MyriaScreenII > (3941) http://myriascreen.com/ > (3941) c12c(nc(n2C(C)C)NC)n(c(n(c1=O)C)=O)C > (3941) 1,3-dimethyl-8-(methylamino)-7-(methylethyl)-1,3,7-trihydropurine-2,6-dione > (3941) 7 > (3941) 4 > (3941) 1 > (3941) -3.19377374649048 > (3941) 0.35173511505127 > (3941) 2 > (3941) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 N 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 N 0 0 0 0 0 0 1.6700 0.9600 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 3.3400 0.9600 0.0000 C 0 0 0 0 0 0 1.6700 -0.9600 0.0000 N 0 0 0 0 0 0 2.5000 -0.4800 0.0000 N 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 N 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 0.4800 0.0000 N 0 0 0 0 0 0 -1.6700 0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 1.9300 0.0000 O 0 0 0 0 0 0 -3.3400 0.9600 0.0000 C 0 0 0 0 0 0 -3.3400 -0.9600 0.0000 O 0 0 0 0 0 0 -1.6700 -1.9300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 11 12 1 0 11 18 1 0 12 13 1 0 12 17 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (3942) R919209 > (3942) C10H16N6O2 > (3942) 252.276275634766 > (3942) > (3942) 50 > (3942) F > (3942) 4 > (3942) MyriaScreenII > (3942) http://myriascreen.com/ > (3942) c12c(nc(n2CCC)NN)n(c(n(c1=O)C)=O)C > (3942) 8-hydrazino-1,3-dimethyl-7-propyl-1,3,7-trihydropurine-2,6-dione > (3942) 8 > (3942) 4 > (3942) 2 > (3942) -2.97659993171692 > (3942) 0.258547186851501 > (3942) 2 > (3942) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.5200 0.7300 0.0000 N 0 0 0 0 0 0 -3.3600 1.2100 0.0000 C 0 0 0 0 0 0 -3.3600 2.1900 0.0000 N 0 0 0 0 0 0 -1.6800 2.1900 0.0000 N 0 0 0 0 0 0 -1.6900 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 S 0 0 0 0 0 0 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 N 0 0 0 0 0 0 2.5200 0.7200 0.0000 C 0 0 0 0 0 0 2.5200 -0.2500 0.0000 C 0 0 0 0 0 0 3.3600 -0.7400 0.0000 C 0 0 0 0 0 0 4.2000 -0.2500 0.0000 C 0 0 0 0 0 0 4.2000 0.7200 0.0000 C 0 0 0 0 0 0 3.3600 1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -0.2500 0.0000 O 0 0 0 0 0 0 -4.2000 0.7300 0.0000 C 0 0 0 0 0 0 -2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3600 -0.7300 0.0000 C 0 0 0 0 0 0 -3.3600 -1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 -2.1900 0.0000 C 0 0 0 0 0 0 -1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 2 0 2 17 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (3943) R919268 > (3943) C17H16N4OS > (3943) 324.406402587891 > (3943) > (3943) 50 > (3943) G > (3943) 4 > (3943) MyriaScreenII > (3943) http://myriascreen.com/ > (3943) n1(c(nnc1SCC(Nc1ccccc1)=O)C)c1ccccc1 > (3943) 2-(5-methyl-4-phenyl(1,2,4-triazol-3-ylthio))-N-phenylacetamide > (3943) 5 > (3943) 4 > (3943) 3 > (3943) -4.71436309814453 > (3943) 4.28837776184082 > (3943) 1 > (3943) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.9400 0.4900 0.0000 N 0 0 0 0 0 0 -3.7800 0.9700 0.0000 N 0 0 0 0 0 0 -3.7800 1.9500 0.0000 N 0 0 0 0 0 0 -2.1000 1.9500 0.0000 N 0 0 0 0 0 0 -2.1100 0.9700 0.0000 C 0 0 0 0 0 0 -1.2700 0.4900 0.0000 S 0 0 0 0 0 0 -0.4200 0.9700 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 -0.4900 0.0000 O 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 2.1000 0.4800 0.0000 C 0 0 0 0 0 0 2.9400 0.9700 0.0000 C 0 0 0 0 0 0 2.9400 1.9400 0.0000 C 0 0 0 0 0 0 2.1000 2.4300 0.0000 C 0 0 0 0 0 0 1.2600 1.9400 0.0000 C 0 0 0 0 0 0 3.7800 2.4300 0.0000 C 0 0 0 0 0 0 -2.9400 -0.4800 0.0000 C 0 0 0 0 0 0 -3.7800 -0.9700 0.0000 C 0 0 0 0 0 0 -3.7800 -1.9400 0.0000 C 0 0 0 0 0 0 -2.9400 -2.4300 0.0000 C 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 -2.4300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 M END > (3944) R919411 > (3944) C17H16N4OS > (3944) 324.406402587891 > (3944) > (3944) 50 > (3944) H > (3944) 4 > (3944) MyriaScreenII > (3944) http://myriascreen.com/ > (3944) n1(nnnc1SCC(=O)c1ccc(cc1)C)c1cccc(c1)C > (3944) 1-(4-methylphenyl)-2-[1-(3-methylphenyl)(1,2,3,4-tetraazol-5-ylthio)]ethan-1-o ne > (3944) 5 > (3944) 4 > (3944) 3 > (3944) -4.8349494934082 > (3944) 4.41621112823486 > (3944) 1 > (3944) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.0300 0.3700 0.0000 C 0 0 0 0 0 0 -1.0300 -0.5900 0.0000 C 0 0 0 0 0 0 -0.1900 -1.0800 0.0000 N 0 0 0 0 0 0 0.6400 -0.5900 0.0000 C 0 0 0 0 0 0 0.6400 0.3700 0.0000 N 0 0 0 0 0 0 1.1200 1.2100 0.0000 C 0 0 0 0 0 0 2.0900 1.2100 0.0000 C 0 0 0 0 0 0 2.5700 2.0400 0.0000 C 0 0 0 0 0 0 3.5400 2.0400 0.0000 O 0 0 0 0 0 0 2.5700 0.3700 0.0000 O 0 0 0 0 0 0 1.4800 -1.0800 0.0000 Br 0 0 0 0 0 0 -1.8600 -1.0800 0.0000 N 0 0 0 0 0 0 -2.7000 -0.5900 0.0000 C 0 0 0 0 0 0 -2.7000 0.3700 0.0000 N 0 0 0 0 0 0 -1.8600 0.8500 0.0000 C 0 0 0 0 0 0 -1.8600 1.8200 0.0000 O 0 0 0 0 0 0 -3.5400 0.8500 0.0000 C 0 0 0 0 0 0 -3.5400 -1.0800 0.0000 O 0 0 0 0 0 0 -1.8600 -2.0400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 10 1 0 8 9 1 0 12 13 1 0 12 19 1 0 13 14 1 0 13 18 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (3945) R919659 > (3945) C10H13BrN4O4 > (3945) 333.141784667969 > (3945) > (3945) 50 > (3945) A > (3945) 5 > (3945) MyriaScreenII > (3945) http://myriascreen.com/ > (3945) c12c(nc(n2CC(CO)O)Br)n(c(n(c1=O)C)=O)C > (3945) 7-(2,3-dihydroxypropyl)-8-bromo-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione > (3945) 8 > (3945) 4 > (3945) 5 > (3945) -2.71209979057312 > (3945) -1.23537170886993 > (3945) 4 > (3945) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 N 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 N 0 0 0 0 0 0 1.3200 1.3200 0.0000 C 0 0 0 0 0 0 2.2800 1.3200 0.0000 C 0 0 0 0 0 0 1.6700 -0.9600 0.0000 S 0 0 0 0 0 0 2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 3.3400 -0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 N 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 0.4800 0.0000 N 0 0 0 0 0 0 -1.6700 0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 1.9300 0.0000 O 0 0 0 0 0 0 -3.3400 0.9600 0.0000 C 0 0 0 0 0 0 -3.3400 -0.9600 0.0000 O 0 0 0 0 0 0 -1.6700 -1.9300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 18 1 0 12 13 1 0 12 17 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (3946) R919667 > (3946) C11H16N4O2S > (3946) 268.339813232422 > (3946) > (3946) 50 > (3946) B > (3946) 5 > (3946) MyriaScreenII > (3946) http://myriascreen.com/ > (3946) c12c(nc(n2CC)SCC)n(c(n(c1=O)C)=O)C > (3946) 7-ethyl-8-ethylthio-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione > (3946) 6 > (3946) 4 > (3946) 3 > (3946) -3.7253143787384 > (3946) 1.70494246482849 > (3946) 2 > (3946) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 2.0800 0.4800 0.0000 C 0 0 0 0 0 0 2.9100 0.9600 0.0000 N 0 0 0 0 0 0 3.7400 0.4800 0.0000 C 0 0 0 0 0 0 2.0800 -0.4800 0.0000 O 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 N 0 0 0 0 0 0 -2.9100 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9100 0.4800 0.0000 N 0 0 0 0 0 0 -2.0800 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 1.9200 0.0000 O 0 0 0 0 0 0 -3.7400 -0.9600 0.0000 O 0 0 0 0 0 0 -2.0800 -1.9200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 10 2 0 8 9 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 M END > (3947) R919705 > (3947) C9H11N5O3 > (3947) 237.218246459961 > (3947) > (3947) 50 > (3947) C > (3947) 5 > (3947) MyriaScreenII > (3947) http://myriascreen.com/ > (3947) c12c(ncn2CC(NC)=O)n(c([nH]c1=O)=O)C > (3947) N-methyl-2-(3-methyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))acetamide > (3947) 8 > (3947) 4 > (3947) 2 > (3947) -2.42555856704712 > (3947) -1.51935279369354 > (3947) 3 > (3947) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.8100 0.6000 0.0000 C 0 0 0 0 0 0 -0.8100 -0.3400 0.0000 C 0 0 0 0 0 0 0.0000 -0.8100 0.0000 N 0 0 0 0 0 0 0.8100 -0.3400 0.0000 C 0 0 0 0 0 0 0.8100 0.6000 0.0000 N 0 0 0 0 0 0 1.2800 1.4100 0.0000 C 0 0 0 0 0 0 2.2200 1.4100 0.0000 C 0 0 0 0 0 0 0.8100 2.2200 0.0000 C 0 0 0 0 0 0 1.6300 -0.8100 0.0000 N 0 0 0 0 0 0 1.6300 -1.7500 0.0000 C 0 0 0 0 0 0 2.4400 -2.2200 0.0000 C 0 0 0 0 0 0 3.2600 -0.8100 0.0000 C 0 0 0 0 0 0 2.4400 -0.3400 0.0000 C 0 0 0 0 0 0 -1.6300 -0.8100 0.0000 N 0 0 0 0 0 0 -2.4400 -0.3400 0.0000 C 0 0 0 0 0 0 -2.4400 0.6000 0.0000 N 0 0 0 0 0 0 -1.6300 1.0700 0.0000 C 0 0 0 0 0 0 -1.6300 2.0100 0.0000 O 0 0 0 0 0 0 -3.2600 1.0700 0.0000 C 0 0 0 0 0 0 -3.2600 -0.8100 0.0000 O 0 0 0 0 0 0 -1.6300 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (3948) R919780 > (3948) C14H21N5O2 > (3948) 291.353240966797 > (3948) > (3948) 50 > (3948) D > (3948) 5 > (3948) MyriaScreenII > (3948) http://myriascreen.com/ > (3948) c12c(nc(n2C(C)C)N2CCCC2)n(c(n(c1=O)C)=O)C > (3948) 1,3-dimethyl-7-(methylethyl)-8-pyrrolidinyl-1,3,7-trihydropurine-2,6-dione > (3948) 7 > (3948) 4 > (3948) 1 > (3948) -3.90794372558594 > (3948) 1.7048259973526 > (3948) 2 > (3948) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 2.0900 0.4800 0.0000 C 0 0 0 0 0 0 1.2600 -0.9700 0.0000 S 0 0 0 0 0 0 1.2600 -1.9300 0.0000 C 0 0 0 0 0 0 2.0900 -2.4200 0.0000 C 0 0 0 0 0 0 2.0900 -3.3800 0.0000 C 0 0 0 0 0 0 2.9300 -1.9300 0.0000 O 0 0 0 0 0 0 -2.0900 -0.9700 0.0000 N 0 0 0 0 0 0 -2.9300 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9300 0.4800 0.0000 N 0 0 0 0 0 0 -2.0900 0.9700 0.0000 C 0 0 0 0 0 0 -2.0900 1.9300 0.0000 O 0 0 0 0 0 0 -3.7700 0.9700 0.0000 C 0 0 0 0 0 0 -3.7700 -0.9700 0.0000 O 0 0 0 0 0 0 -2.0900 -1.9300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 13 14 1 0 13 20 1 0 14 15 1 0 14 19 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (3949) R919942 > (3949) C12H16N4O3S > (3949) 296.350189208984 > (3949) > (3949) 50 > (3949) E > (3949) 5 > (3949) MyriaScreenII > (3949) http://myriascreen.com/ > (3949) c12c(nc(n2CC)SCC(C)=O)n(c(n(c1=O)C)=O)C > (3949) 7-ethyl-1,3-dimethyl-8-(2-oxopropylthio)-1,3,7-trihydropurine-2,6-dione > (3949) 7 > (3949) 4 > (3949) 4 > (3949) -3.51363015174866 > (3949) 0.628986358642578 > (3949) 3 > (3949) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 1.2500 0.4800 0.0000 N 0 0 0 0 0 0 2.0800 0.9600 0.0000 C 0 0 0 0 0 0 2.9200 0.4800 0.0000 C 0 0 0 0 0 0 2.0800 1.9300 0.0000 C 0 0 0 0 0 0 2.0800 -0.9600 0.0000 N 0 0 0 0 0 0 2.0800 -1.9300 0.0000 N 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 N 0 0 0 0 0 0 -2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 0.4800 0.0000 N 0 0 0 0 0 0 -1.2500 0.9600 0.0000 C 0 0 0 0 0 0 -1.2500 1.9300 0.0000 O 0 0 0 0 0 0 -2.9200 0.9600 0.0000 C 0 0 0 0 0 0 -2.9200 -0.9600 0.0000 O 0 0 0 0 0 0 -1.2500 -1.9300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 1 0 9 10 1 0 11 12 1 0 11 18 1 0 12 13 1 0 12 17 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (3950) R920320 > (3950) C10H16N6O2 > (3950) 252.276275634766 > (3950) > (3950) 50 > (3950) F > (3950) 5 > (3950) MyriaScreenII > (3950) http://myriascreen.com/ > (3950) c12c(nc(n2C(C)C)NN)n(c(n(c1=O)C)=O)C > (3950) 8-hydrazino-1,3-dimethyl-7-(methylethyl)-1,3,7-trihydropurine-2,6-dione > (3950) 8 > (3950) 4 > (3950) 1 > (3950) -2.95753931999207 > (3950) 0.192873537540436 > (3950) 2 > (3950) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.0100 0.7200 0.0000 C 0 0 0 0 0 0 -1.0100 -0.2500 0.0000 C 0 0 0 0 0 0 -0.1700 -0.7300 0.0000 N 0 0 0 0 0 0 0.6700 -0.2500 0.0000 C 0 0 0 0 0 0 0.6700 0.7200 0.0000 N 0 0 0 0 0 0 1.1600 1.5600 0.0000 C 0 0 0 0 0 0 2.1300 1.5600 0.0000 C 0 0 0 0 0 0 2.6100 2.4100 0.0000 C 0 0 0 0 0 0 1.5100 -0.7300 0.0000 N 0 0 0 0 0 0 2.3500 -0.2500 0.0000 C 0 0 0 0 0 0 3.2600 -0.6100 0.0000 C 0 0 0 0 0 0 3.5400 -1.5400 0.0000 C 0 0 0 0 0 0 2.9900 -2.3400 0.0000 C 0 0 0 0 0 0 2.0200 -2.4100 0.0000 C 0 0 0 0 0 0 1.3600 -1.6900 0.0000 C 0 0 0 0 0 0 -1.8500 -0.7300 0.0000 N 0 0 0 0 0 0 -2.7000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.7000 0.7200 0.0000 N 0 0 0 0 0 0 -1.8500 1.2100 0.0000 C 0 0 0 0 0 0 -1.8500 2.1800 0.0000 O 0 0 0 0 0 0 -3.5400 1.2100 0.0000 C 0 0 0 0 0 0 -3.5400 -0.7300 0.0000 O 0 0 0 0 0 0 -1.8500 -1.7100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 15 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 23 1 0 17 18 1 0 17 22 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (3951) R920371 > (3951) C16H25N5O2 > (3951) 319.407012939453 > (3951) > (3951) 50 > (3951) G > (3951) 5 > (3951) MyriaScreenII > (3951) http://myriascreen.com/ > (3951) c12c(nc(n2CCC)N2CCCCCC2)n(c(n(c1=O)C)=O)C > (3951) 8-azaperhydroepinyl-1,3-dimethyl-7-propyl-1,3,7-trihydropurine-2,6-dione > (3951) 7 > (3951) 4 > (3951) 2 > (3951) -4.39079618453979 > (3951) 2.76644372940063 > (3951) 2 > (3951) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.0300 0.3700 0.0000 C 0 0 0 0 0 0 -1.0300 -0.5900 0.0000 C 0 0 0 0 0 0 -0.1900 -1.0700 0.0000 N 0 0 0 0 0 0 0.6400 -0.5900 0.0000 C 0 0 0 0 0 0 0.6400 0.3700 0.0000 N 0 0 0 0 0 0 1.1200 1.2000 0.0000 C 0 0 0 0 0 0 2.0800 1.2000 0.0000 C 0 0 0 0 0 0 2.5700 2.0400 0.0000 C 0 0 0 0 0 0 3.5300 2.0400 0.0000 N 0 0 0 0 0 0 1.4700 -1.0700 0.0000 Br 0 0 0 0 0 0 -1.8600 -1.0700 0.0000 N 0 0 0 0 0 0 -2.7000 -0.5900 0.0000 C 0 0 0 0 0 0 -2.7000 0.3700 0.0000 N 0 0 0 0 0 0 -1.8600 0.8500 0.0000 C 0 0 0 0 0 0 -1.8600 1.8100 0.0000 O 0 0 0 0 0 0 -3.5300 0.8500 0.0000 C 0 0 0 0 0 0 -3.5300 -1.0700 0.0000 O 0 0 0 0 0 0 -1.8600 -2.0400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 3 0 11 12 1 0 11 18 1 0 12 13 1 0 12 17 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (3952) R920495 > (3952) C10H10BrN5O2 > (3952) 312.125885009766 > (3952) > (3952) 50 > (3952) H > (3952) 5 > (3952) MyriaScreenII > (3952) http://myriascreen.com/ > (3952) c12c(nc(n2CCC#N)Br)n(c(n(c1=O)C)=O)C > (3952) 3-(8-bromo-1,3-dimethyl-2,6-dioxo-1,3,7-trihydropurin-7-yl)propanenitrile > (3952) 7 > (3952) 4 > (3952) 2 > (3952) -3.08206009864807 > (3952) -0.201206251978874 > (3952) 2 > (3952) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.0300 0.3700 0.0000 C 0 0 0 0 0 0 -1.0300 -0.5900 0.0000 C 0 0 0 0 0 0 -0.1900 -1.0800 0.0000 N 0 0 0 0 0 0 0.6400 -0.5900 0.0000 C 0 0 0 0 0 0 0.6400 0.3700 0.0000 N 0 0 0 0 0 0 1.1200 1.2100 0.0000 C 0 0 0 0 0 0 2.0900 1.2100 0.0000 C 0 0 0 0 0 0 2.5700 2.0400 0.0000 C 0 0 0 0 0 0 3.5400 2.0400 0.0000 O 0 0 0 0 0 0 2.5700 0.3700 0.0000 O 0 0 0 0 0 0 1.4800 -1.0800 0.0000 N 0 0 0 0 0 0 2.3100 -0.5900 0.0000 C 0 0 0 0 0 0 -1.8600 -1.0800 0.0000 N 0 0 0 0 0 0 -2.7000 -0.5900 0.0000 C 0 0 0 0 0 0 -2.7000 0.3700 0.0000 N 0 0 0 0 0 0 -1.8600 0.8500 0.0000 C 0 0 0 0 0 0 -1.8600 1.8200 0.0000 O 0 0 0 0 0 0 -3.5400 -1.0800 0.0000 O 0 0 0 0 0 0 -1.8600 -2.0400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 10 1 0 8 9 1 0 11 12 1 0 13 14 1 0 13 19 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 M END > (3953) R920711 > (3953) C10H15N5O4 > (3953) 269.260406494141 > (3953) > (3953) 50 > (3953) A > (3953) 6 > (3953) MyriaScreenII > (3953) http://myriascreen.com/ > (3953) c12c(nc(n2CC(CO)O)NC)n(c([nH]c1=O)=O)C > (3953) 7-(2,3-dihydroxypropyl)-3-methyl-8-(methylamino)-1,3,7-trihydropurine-2,6-dion e > (3953) 9 > (3953) 4 > (3953) 5 > (3953) -1.98116958141327 > (3953) -3.00484275817871 > (3953) 4 > (3953) 4 $$$$ 12131116032D http://www.chemnavigator.com 25 29 0 0 0 0 0 0 0 0999 V2000 -3.8000 1.2200 0.0000 C 0 0 0 0 0 0 -3.8000 0.2400 0.0000 C 0 0 0 0 0 0 -2.9600 -0.2400 0.0000 O 0 0 0 0 0 0 -2.1100 0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 1.2200 0.0000 C 0 0 0 0 0 0 -2.9600 1.7100 0.0000 O 0 0 0 0 0 0 -1.2700 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 S 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2200 0.0000 N 0 0 0 0 0 0 1.2700 -1.7100 0.0000 N 0 0 0 0 0 0 2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 1.2700 0.2400 0.0000 N 0 0 0 0 0 0 2.9600 0.2400 0.0000 N 0 0 0 0 0 0 3.8000 -0.2400 0.0000 C 0 0 0 0 0 0 3.8000 -1.2200 0.0000 C 0 0 0 0 0 0 4.6500 -1.7100 0.0000 C 0 0 0 0 0 0 5.4900 -1.2200 0.0000 C 0 0 0 0 0 0 5.4900 -0.2400 0.0000 C 0 0 0 0 0 0 4.6500 0.2400 0.0000 C 0 0 0 0 0 0 -4.6500 -0.2400 0.0000 C 0 0 0 0 0 0 -5.4900 0.2400 0.0000 C 0 0 0 0 0 0 -5.4900 1.2200 0.0000 C 0 0 0 0 0 0 -4.6500 1.7100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (3954) R921629 > (3954) C18H14N4O2S > (3954) 350.400909423828 > (3954) > (3954) 50 > (3954) B > (3954) 6 > (3954) MyriaScreenII > (3954) http://myriascreen.com/ > (3954) c12c(OC(CO1)CSc1nnc3c(n1)[nH]c1c3cccc1)cccc2 > (3954) 3-(2H,3H-benzo[e]1,4-dioxin-2-ylmethylthio)-1,2,4-triazino[5,6-b]indole > (3954) 6 > (3954) 4 > (3954) 3 > (3954) -4.45304489135742 > (3954) 2.95188665390015 > (3954) 2 > (3954) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -2.9900 2.5000 0.0000 C 0 0 0 0 0 0 -2.9900 1.5000 0.0000 C 0 0 0 0 0 0 -2.1200 1.0000 0.0000 C 0 0 0 0 0 0 -1.2500 1.5000 0.0000 C 0 0 0 0 0 0 -1.2500 2.5000 0.0000 C 0 0 0 0 0 0 -2.1200 3.0000 0.0000 C 0 0 0 0 0 0 -0.3900 1.0000 0.0000 C 0 0 0 0 0 0 -0.3900 0.0000 0.0000 C 0 0 0 0 0 0 -1.2500 -0.5000 0.0000 C 0 0 0 0 0 0 -1.2500 -1.5000 0.0000 C 0 0 0 0 0 0 -0.3900 -2.0000 0.0000 N 0 0 0 0 0 0 0.4800 -1.5000 0.0000 C 0 0 0 0 0 0 0.4800 -0.5000 0.0000 C 0 0 0 0 0 0 1.2500 -2.1000 0.0000 O 0 0 0 0 0 0 2.1200 -1.6000 0.0000 N 0 0 0 0 0 0 2.9900 -2.1000 0.0000 O 0 0 0 0 0 0 2.1200 -0.6000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 15 17 2 0 M CHG 4 11 1 14 -1 15 1 16 -1 M END > (3955) R945021 > (3955) C12H12N2O3 > (3955) 232.238952636719 > (3955) > (3955) 50 > (3955) C > (3955) 6 > (3955) MyriaScreenII > (3955) http://myriascreen.com/ > (3955) c1ccc(cc1)Cc1cc[nH+]cc1.[O-][N+]([O-])=O > (3955) > (3955) 5 > (3955) 4 > (3955) 0 > (3955) -3.06348276138306 > (3955) 2.62335538864136 > (3955) 3 > (3955) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -4.1700 0.0000 0.0000 O 0 0 0 0 0 0 -5.0100 0.4900 0.0000 C 0 0 0 0 0 0 -5.0100 1.4500 0.0000 C 0 0 0 0 0 0 -3.3400 1.4500 0.0000 C 0 0 0 0 0 0 -3.3500 0.4900 0.0000 C 0 0 0 0 0 0 -2.5100 0.0000 0.0000 C 0 0 0 0 0 0 -1.6700 0.4800 0.0000 O 0 0 0 0 0 0 -0.8400 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.0000 0.0000 C 0 0 0 0 0 0 0.8300 -0.9700 0.0000 C 0 0 0 0 0 0 1.6700 -1.4500 0.0000 C 0 0 0 0 0 0 2.5000 -0.9700 0.0000 C 0 0 0 0 0 0 2.5000 0.0000 0.0000 C 0 0 0 0 0 0 1.6700 0.4800 0.0000 C 0 0 0 0 0 0 3.3400 0.4800 0.0000 O 0 0 0 0 0 0 4.1700 0.0000 0.0000 C 0 0 0 0 0 0 5.0100 0.4800 0.0000 C 0 0 0 0 0 0 3.3400 -1.4500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 19 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 M END > (3956) R945099 > (3956) C14H15NO4 > (3956) 261.277435302734 > (3956) > (3956) 50 > (3956) D > (3956) 6 > (3956) MyriaScreenII > (3956) http://myriascreen.com/ > (3956) o1cccc1CO =C\c1ccc(c(c1)OCC)O > (3956) 4-[(1E)-2-(2-furylmethoxy)-2-azavinyl]-2-ethoxyphenol > (3956) 5 > (3956) 4 > (3956) 7 > (3956) -3.99505662918091 > (3956) 3.15545153617859 > (3956) 4 > (3956) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 4.3300 -1.0000 0.0000 Cl 0 0 0 0 0 0 0.0000 0.5000 0.0000 O 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 Cl 0 0 0 0 0 0 -4.3300 1.0000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 20 1 0 17 18 2 0 17 19 1 0 M END > (3957) R946214 > (3957) C14H11Cl3N2O > (3957) 329.612335205078 > (3957) > (3957) 50 > (3957) E > (3957) 6 > (3957) MyriaScreenII > (3957) http://myriascreen.com/ > (3957) N(C(Nc1cc(ccc1C)Cl)=O)c1ccc(c(c1)Cl)Cl > (3957) N-(3,4-dichlorophenyl)[(5-chloro-2-methylphenyl)amino]carboxamide > (3957) 3 > (3957) 4 > (3957) 0 > (3957) -4.90851449966431 > (3957) 5.79619216918945 > (3957) 1 > (3957) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 N 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 N 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 2.1600 -2.0000 0.0000 C 0 0 0 0 0 0 2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 Br 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (3958) R947156 > (3958) C15H11BrN2 > (3958) 299.169830322266 > (3958) > (3958) 50 > (3958) F > (3958) 6 > (3958) MyriaScreenII > (3958) http://myriascreen.com/ > (3958) c12c(c(ncc1)Nc1cccc(c1)Br)cccc2 > (3958) (3-bromophenyl)isoquinolylamine > (3958) 2 > (3958) 4 > (3958) 0 > (3958) -4.5413236618042 > (3958) 4.54714012145996 > (3958) 0 > (3958) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 N 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 N 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1600 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (3959) R947172 > (3959) C19H14N2 > (3959) 270.333648681641 > (3959) > (3959) 50 > (3959) G > (3959) 6 > (3959) MyriaScreenII > (3959) http://myriascreen.com/ > (3959) c12c(c(ncc1)Nc1cccc3c1cccc3)cccc2 > (3959) isoquinolylnaphthylamine > (3959) 2 > (3959) 4 > (3959) 0 > (3959) -4.92118263244629 > (3959) 5.1152515411377 > (3959) 0 > (3959) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 N 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 20 2 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 M END > (3960) R947490 > (3960) C16H18N2O2 > (3960) 270.331207275391 > (3960) > (3960) 50 > (3960) H > (3960) 6 > (3960) MyriaScreenII > (3960) http://myriascreen.com/ > (3960) N1C(NC2=C(C1c1ccccc1)C(=O)CC(C2)(C)C)=O > (3960) 7,7-dimethyl-4-phenyl-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione > (3960) 4 > (3960) 4 > (3960) 0 > (3960) -4.19572162628174 > (3960) 3.6196596622467 > (3960) 2 > (3960) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 1 0 0 0 0 0999 V2000 0.1700 2.5700 0.0000 C 0 0 0 0 0 0 -0.0600 1.5900 0.0000 N 0 0 0 0 0 0 0.6600 0.9100 0.0000 C 0 0 0 0 0 0 1.6200 1.2000 0.0000 S 0 0 0 0 0 0 0.4300 -0.0600 0.0000 N 0 0 0 0 0 0 -0.5600 -0.2200 0.0000 C 0 0 0 0 0 0 -0.9000 -1.1600 0.0000 C 0 0 1 0 0 0 -0.8100 -0.9200 0.0000 H 0 0 0 0 0 0 -1.2500 -2.0900 0.0000 C 0 0 0 0 0 0 -0.6200 -2.8700 0.0000 N 0 0 0 0 0 0 -0.9700 -3.8000 0.0000 C 0 0 0 0 0 0 -1.9500 -3.9700 0.0000 C 0 0 0 0 0 0 -2.5900 -3.1900 0.0000 C 0 0 0 0 0 0 -2.2400 -2.2600 0.0000 C 0 0 0 0 0 0 -0.3400 -4.5800 0.0000 O 0 0 0 0 0 0 0.3700 -2.7000 0.0000 C 0 0 0 0 0 0 0.7200 -1.7600 0.0000 C 0 0 1 0 0 0 0.8100 -1.5300 0.0000 H 0 0 0 0 0 0 0.0900 -0.9900 0.0000 C 0 0 0 0 0 0 1.0600 -0.8300 0.0000 C 0 0 0 0 0 0 -0.3800 3.4100 0.0000 C 0 0 0 0 0 0 0.0800 4.3000 0.0000 C 0 0 0 0 0 0 -0.4600 5.1400 0.0000 O 0 0 0 0 0 0 -1.4100 4.8200 0.0000 C 0 0 0 0 0 0 1.0800 4.3500 0.0000 O 0 0 0 0 0 0 1.1700 2.6200 0.0000 C 0 0 0 0 0 0 1.6200 3.5200 0.0000 O 0 0 0 0 0 0 2.6100 3.3200 0.0000 C 0 0 0 0 0 0 1.7200 1.7800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 26 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 20 1 0 7 6 1 0 7 8 1 1 7 9 1 0 7 19 1 0 9 10 1 0 9 14 2 0 10 11 1 0 10 16 1 0 11 12 1 0 11 15 2 0 12 13 2 0 13 14 1 0 17 16 1 0 17 18 1 6 17 19 1 0 17 20 1 0 21 22 1 0 22 23 1 0 22 25 2 0 23 24 1 0 26 27 1 0 26 29 2 0 27 28 1 0 M END > (3961) ST088994 > (3961) C18H23N3O5S > (3961) 393.463836669922 > (3961) FREE > (3961) 50 > (3961) A > (3961) 7 > (3961) MyriaScreenII > (3961) http://myriascreen.com/ > (3961) N(C(=S)N1C[C@H]2c3cccc(=O)n3C[C@H](C2)C1)C(CC(OC)=O)C(OC)=O > (3961) dimethyl 2-{[((1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-1 1-yl)thioxomethyl]amino}butane-1,4-dioate > (3961) 8 > (3961) 4 > (3961) 6 > (3961) -4.04040908813477 > (3961) 1.16506576538086 > (3961) 5 > (3961) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 0.7500 -0.5800 0.0000 N 0 0 0 0 0 0 0.7500 0.3800 0.0000 C 0 0 0 0 0 0 -0.0800 0.8600 0.0000 N 0 0 0 0 0 0 -0.9100 0.3800 0.0000 C 0 0 0 0 0 0 -0.9100 -0.5800 0.0000 N 0 0 0 0 0 0 -0.0800 -1.0600 0.0000 C 0 0 0 0 0 0 -0.0800 -2.0200 0.0000 S 0 0 0 0 0 0 -1.7400 0.8600 0.0000 C 0 0 0 0 0 0 -2.6200 0.4700 0.0000 O 0 0 0 0 0 0 -3.2500 1.1900 0.0000 C 0 0 0 0 0 0 -2.7700 2.0200 0.0000 C 0 0 0 0 0 0 -1.8500 1.8300 0.0000 C 0 0 0 0 0 0 2.4200 0.3800 0.0000 C 0 0 0 0 0 0 2.4200 -0.5800 0.0000 C 0 0 0 0 0 0 1.5900 -1.0600 0.0000 N 0 0 0 0 0 0 3.2500 -1.0600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 15 1 0 2 3 1 0 2 13 2 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 1 0 14 15 1 0 14 16 2 0 M END > (3962) ST088995 > (3962) C9H6N4O2S > (3962) 234.238403320313 > (3962) FREE > (3962) 50 > (3962) B > (3962) 7 > (3962) MyriaScreenII > (3962) http://myriascreen.com/ > (3962) n12c(nc([nH]c1=S)c1occc1)cc([nH]2)=O > (3962) 2-(2-furyl)-4-thioxo-3H-3-pyrazolino[2,3-c]1,3,5-triazin-7-one > (3962) 6 > (3962) 4 > (3962) 1 > (3962) -2.47171139717102 > (3962) -0.976831197738647 > (3962) 2 > (3962) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.0900 -1.0700 0.0000 C 0 0 0 0 0 0 -1.5700 -1.9100 0.0000 C 0 0 0 0 0 0 -0.6200 -1.6900 0.0000 O 0 0 0 0 0 0 -0.5000 -0.7100 0.0000 C 0 0 0 0 0 0 -1.4200 -0.3000 0.0000 C 0 0 0 0 0 0 -1.7300 0.6200 0.0000 C 0 0 0 0 0 0 -2.6900 0.8300 0.0000 C 0 0 0 0 0 0 -3.3700 0.0700 0.0000 C 0 0 0 0 0 0 -3.0500 -0.8500 0.0000 C 0 0 0 0 0 0 -3.7500 -1.6000 0.0000 O 0 0 0 0 0 0 -3.4700 -2.5800 0.0000 C 0 0 0 0 0 0 -4.3800 0.3000 0.0000 O 0 0 0 0 0 0 -4.6500 1.2900 0.0000 C 0 0 0 0 0 0 0.3800 -0.2100 0.0000 C 0 0 0 0 0 0 1.2300 -0.7300 0.0000 C 0 0 0 0 0 0 2.0800 -0.1800 0.0000 C 0 0 0 0 0 0 2.0800 0.8100 0.0000 C 0 0 0 0 0 0 2.9400 1.3200 0.0000 C 0 0 0 0 0 0 3.7900 0.8100 0.0000 C 0 0 0 0 0 0 3.8100 -0.1600 0.0000 C 0 0 0 0 0 0 2.9500 -0.7000 0.0000 C 0 0 0 0 0 0 4.6500 1.3100 0.0000 O 0 0 0 0 0 0 2.9300 2.3200 0.0000 O 0 0 0 0 0 0 3.7900 2.8200 0.0000 C 0 0 0 0 0 0 1.2500 -1.7300 0.0000 O 0 0 0 0 0 0 -1.9800 -2.8200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 2 26 2 0 3 4 1 0 4 5 1 0 4 14 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 1 0 12 13 1 0 14 15 1 0 15 16 1 0 15 25 2 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 18 23 1 0 19 20 2 0 19 22 1 0 20 21 1 0 23 24 1 0 M END > (3963) ST088998 > (3963) C19H18O7 > (3963) 358.347717285156 > (3963) FREE > (3963) 50 > (3963) C > (3963) 7 > (3963) MyriaScreenII > (3963) http://myriascreen.com/ > (3963) c12C(OC(c1ccc(c2OC)OC)CC(c1cc(c(O)cc1)OC)=O)=O > (3963) 3-[2-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofura n-1-one > (3963) 7 > (3963) 4 > (3963) 7 > (3963) -4.29058504104614 > (3963) 2.80321550369263 > (3963) 7 > (3963) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -1.3200 -2.1800 0.0000 C 0 0 0 0 0 0 -1.6300 -1.2300 0.0000 C 0 0 0 0 0 0 -2.6300 -1.2300 0.0000 C 0 0 0 0 0 0 -2.9400 -2.1800 0.0000 C 0 0 0 0 0 0 -2.1300 -2.7800 0.0000 S 0 0 0 0 0 0 -3.8900 -2.4900 0.0000 C 0 0 0 0 0 0 -1.0500 -0.4300 0.0000 C 0 0 0 0 0 0 -1.4500 0.4900 0.0000 O 0 0 0 0 0 0 -0.0500 -0.5300 0.0000 N 0 0 0 0 0 0 0.5400 0.2800 0.0000 C 0 0 0 0 0 0 1.5400 0.1700 0.0000 C 0 0 0 0 0 0 2.1200 0.9800 0.0000 C 0 0 0 0 0 0 3.1200 0.8800 0.0000 C 0 0 0 0 0 0 3.7000 1.6900 0.0000 C 0 0 0 0 0 0 3.3000 2.6000 0.0000 C 0 0 0 0 0 0 2.3000 2.7100 0.0000 C 0 0 0 0 0 0 1.7200 1.9000 0.0000 C 0 0 0 0 0 0 3.8900 3.4200 0.0000 O 0 0 0 0 0 0 -0.3700 -2.4900 0.0000 N 0 0 0 0 0 0 -0.1700 -3.4700 0.0000 C 0 0 0 0 0 0 -0.4300 -3.7100 0.0000 O 0 0 0 0 0 0 0.7800 -3.7800 0.0000 C 0 0 0 0 0 0 0.9900 -4.7600 0.0000 C 0 0 0 0 0 0 1.9400 -5.0800 0.0000 C 0 0 0 0 0 0 2.6800 -4.4200 0.0000 C 0 0 0 0 0 0 2.4800 -3.4400 0.0000 C 0 0 0 0 0 0 1.5300 -3.1200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 4 6 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (3964) ST089000 > (3964) C21H20N2O3S > (3964) 380.467468261719 > (3964) FREE > (3964) 50 > (3964) D > (3964) 7 > (3964) MyriaScreenII > (3964) http://myriascreen.com/ > (3964) c1(c(cc(s1)C)C(=O)NCCc1ccc(cc1)O)NC(=O)c1ccccc1 > (3964) N-(3-{N-[2-(4-hydroxyphenyl)ethyl]carbamoyl}-5-methyl(2-thienyl))benzamide > (3964) 5 > (3964) 4 > (3964) 4 > (3964) -4.81351280212402 > (3964) 4.3565526008606 > (3964) 3 > (3964) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 -0.4900 -7.8400 0.0000 C 0 0 0 0 0 0 0.1700 -7.0900 0.0000 C 0 0 0 0 0 0 1.0500 -7.5000 0.0000 N 0 0 0 0 0 0 0.9900 -8.4800 0.0000 N 0 0 0 0 0 0 0.0000 -8.6900 0.0000 C 0 0 0 0 0 0 1.8700 -7.0200 0.0000 C 0 0 0 0 0 0 -0.0300 -6.1300 0.0000 C 0 0 0 0 0 0 -0.9900 -5.8200 0.0000 O 0 0 0 0 0 0 1.3500 -4.9400 0.0000 N 0 0 0 0 0 0 1.1800 -4.0100 0.0000 C 0 0 0 0 0 0 1.9100 -3.4000 0.0000 C 0 0 0 0 0 0 1.7300 -2.4400 0.0000 C 0 0 0 0 0 0 0.8400 -2.1300 0.0000 C 0 0 0 0 0 0 0.6600 -1.1900 0.0000 C 0 0 0 0 0 0 1.3800 -0.5700 0.0000 C 0 0 0 0 0 0 1.2100 0.3700 0.0000 N 0 0 0 0 0 0 0.3200 0.6700 0.0000 O 0 0 0 0 0 0 1.9400 0.9700 0.0000 O 0 0 0 0 0 0 2.2800 -0.8900 0.0000 C 0 0 0 0 0 0 2.4500 -1.8200 0.0000 C 0 0 0 0 0 0 2.8000 -3.7200 0.0000 O 0 0 0 0 0 0 0.2900 -3.7000 0.0000 C 0 0 0 0 0 0 -0.6600 -3.6900 0.0000 O 0 0 0 0 0 0 -1.4800 -7.7500 0.0000 N 0 0 0 0 0 0 -2.1200 -8.5100 0.0000 O 0 0 0 0 0 0 -1.8400 -6.7700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 6 1 0 4 5 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 21 1 0 12 13 1 0 12 20 2 0 13 14 2 0 14 15 1 0 15 16 1 0 15 19 2 0 16 17 1 0 16 18 2 0 19 20 1 0 22 23 1 0 24 25 1 0 24 26 2 0 M CHG 4 16 1 17 -1 24 1 25 -1 M END > (3965) ST089011 > (3965) C14H15N5O7 > (3965) 365.302612304688 > (3965) FREE > (3965) 50 > (3965) E > (3965) 7 > (3965) MyriaScreenII > (3965) http://myriascreen.com/ > (3965) c1([N+]([O-])=O)cnn(c1C(=O)NC(C(c1ccc([N+]([O-])=O)cc1)O)CO)C > (3965) N-[2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl](1-methyl-4-nitropyrazol -5-yl)carboxamide > (3965) 12 > (3965) 4 > (3965) 6 > (3965) -3.26470422744751 > (3965) 0.197348684072495 > (3965) 7 > (3965) 3 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -2.2800 -1.8500 0.0000 C 0 0 0 0 0 0 -3.1600 -2.1400 0.0000 C 0 0 0 0 0 0 -3.3600 -3.0500 0.0000 C 0 0 0 0 0 0 -2.6700 -3.6700 0.0000 N 0 0 0 0 0 0 -1.7800 -3.3900 0.0000 C 0 0 0 0 0 0 -1.5900 -2.4800 0.0000 N 0 0 0 0 0 0 -0.7800 -2.1800 0.0000 N 0 0 0 0 0 0 -0.6000 -1.3300 0.0000 C 0 0 0 0 0 0 -2.0800 -1.0200 0.0000 N 0 0 0 0 0 0 0.4000 -1.3300 0.0000 C 0 0 0 0 0 0 1.0200 -0.5300 0.0000 O 0 0 0 0 0 0 1.9500 -0.8600 0.0000 C 0 0 0 0 0 0 1.9100 -1.8700 0.0000 C 0 0 0 0 0 0 0.9700 -2.1400 0.0000 C 0 0 0 0 0 0 2.7500 -0.2900 0.0000 C 0 0 0 0 0 0 2.6600 0.7100 0.0000 O 0 0 0 0 0 0 3.4600 1.2800 0.0000 C 0 0 0 0 0 0 3.3800 2.2800 0.0000 C 0 0 0 0 0 0 2.4800 2.6900 0.0000 N 0 0 0 0 0 0 1.6700 2.1100 0.0000 O 0 0 0 0 0 0 2.4100 3.6700 0.0000 O 0 0 0 0 0 0 4.1900 2.8500 0.0000 C 0 0 0 0 0 0 5.0800 2.4300 0.0000 C 0 0 0 0 0 0 5.1900 1.4400 0.0000 C 0 0 0 0 0 0 4.3800 0.8600 0.0000 C 0 0 0 0 0 0 5.8900 3.0100 0.0000 C 0 0 0 0 0 0 -4.2500 -3.3300 0.0000 S 0 0 0 0 0 0 -4.9400 -2.7100 0.0000 C 0 0 0 0 0 0 -4.7400 -1.8000 0.0000 C 0 0 0 0 0 0 -5.4700 -1.1100 0.0000 C 0 0 0 0 0 0 -5.8900 -3.0500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 2 0 2 3 2 0 2 29 1 0 3 4 1 0 3 27 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 25 1 0 18 19 1 0 18 22 1 0 19 20 1 0 19 21 2 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 27 28 1 0 28 29 2 0 28 31 1 0 29 30 1 0 M CHG 2 19 1 20 -1 M END > (3966) ST089013 > (3966) C21H17N5O4S > (3966) 435.463287353516 > (3966) FREE > (3966) 50 > (3966) F > (3966) 7 > (3966) MyriaScreenII > (3966) http://myriascreen.com/ > (3966) c12c3c(ncn2nc(n1)c1oc(COc2c([N+]([O-])=O)cc(cc2)C)cc1)sc(c3C)C > (3966) 1-{[5-(1,2-dimethyl(6-hydrothiopheno[2,3-d]1,2,4-triazolo[1,5-e]pyrimidin-8-yl ))(2-furyl)]methoxy}-4-methyl-2-nitrobenzene > (3966) 9 > (3966) 4 > (3966) 4 > (3966) -5.62332916259766 > (3966) 5.55002069473267 > (3966) 4 > (3966) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 31 0 0 0 0 0 0 0 0999 V2000 -0.8600 -1.7900 0.0000 C 0 0 0 0 0 0 -0.8600 -2.7900 0.0000 C 0 0 0 0 0 0 -0.0100 -3.2800 0.0000 N 0 0 0 0 0 0 0.8400 -2.7900 0.0000 C 0 0 0 0 0 0 0.8400 -1.7900 0.0000 C 0 0 0 0 0 0 -0.0100 -1.2900 0.0000 C 0 0 0 0 0 0 -0.0100 -0.2800 0.0000 C 0 0 0 0 0 0 -0.8900 0.2500 0.0000 C 0 0 0 0 0 0 -0.8900 1.2600 0.0000 C 0 0 0 0 0 0 -0.0100 1.7800 0.0000 C 0 0 0 0 0 0 -0.0100 2.7800 0.0000 O 0 0 0 0 0 0 0.8600 3.2800 0.0000 C 0 0 0 0 0 0 1.7200 2.7800 0.0000 O 0 0 0 0 0 0 0.8600 4.2800 0.0000 C 0 0 0 0 0 0 0.8900 1.2600 0.0000 C 0 0 0 0 0 0 0.8900 0.2500 0.0000 C 0 0 0 0 0 0 -1.7500 1.7600 0.0000 O 0 0 0 0 0 0 -1.7600 2.7600 0.0000 C 0 0 0 0 0 0 -2.6300 3.2500 0.0000 C 0 0 0 0 0 0 1.7000 -1.3100 0.0000 C 0 0 0 0 0 0 1.7200 -0.3100 0.0000 O 0 0 0 0 0 0 2.5700 -1.8100 0.0000 O 0 0 0 0 0 0 3.4300 -1.3100 0.0000 C 0 0 0 0 0 0 1.7000 -3.2900 0.0000 C 0 0 0 0 0 0 -0.0100 -4.2800 0.0000 C 0 0 0 0 0 0 -1.7200 -3.2900 0.0000 C 0 0 0 0 0 0 -1.7200 -1.3100 0.0000 C 0 0 0 0 0 0 -1.7200 -0.3100 0.0000 O 0 0 0 0 0 0 -2.5700 -1.8100 0.0000 O 0 0 0 0 0 0 -3.4300 -1.3100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 2 26 1 0 3 4 1 0 3 25 1 0 4 5 2 0 4 24 1 0 5 6 1 0 5 20 1 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 2 0 9 10 1 0 9 17 1 0 10 11 1 0 10 15 2 0 11 12 1 0 12 13 2 0 12 14 1 0 15 16 1 0 17 18 1 0 18 19 1 0 20 21 2 0 20 22 1 0 22 23 1 0 27 28 2 0 27 29 1 0 29 30 1 0 M END > (3967) ST089047 > (3967) C22H27NO7 > (3967) 417.458923339844 > (3967) FREE > (3967) 50 > (3967) G > (3967) 7 > (3967) MyriaScreenII > (3967) http://myriascreen.com/ > (3967) C1(=C(N(C)C(=C(C1c1cc(OCC)c(cc1)OC(=O)C)C(=O)OC)C)C)C(=O)OC > (3967) 4-[3,5-bis(methoxycarbonyl)-1,2,6-trimethyl(4-1,4-dihydropyridyl)]-2-ethoxyphe nyl acetate > (3967) 8 > (3967) 4 > (3967) 9 > (3967) -5.15130233764648 > (3967) 4.22008085250854 > (3967) 7 > (3967) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 0.4300 -0.9900 0.0000 C 0 0 0 0 0 0 0.4300 0.0100 0.0000 C 0 0 0 0 0 0 -0.4400 0.5100 0.0000 C 0 0 0 0 0 0 -0.4400 1.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 1.2900 1.5000 0.0000 C 0 0 0 0 0 0 1.2900 0.5100 0.0000 C 0 0 0 0 0 0 0.4300 3.0000 0.0000 O 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 -2.1700 1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 2.0000 0.0000 C 0 0 0 0 0 0 1.3100 -1.5000 0.0000 C 0 0 0 0 0 0 1.3100 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -3.0000 0.0000 N 0 0 0 0 0 0 2.1700 -3.0000 0.0000 O 0 0 0 0 0 0 -1.2900 -0.9900 0.0000 C 0 0 0 0 0 0 -2.1500 -1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 -1.2900 -3.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.9900 0.0000 O 0 0 0 0 0 0 -3.8900 -2.4800 0.0000 C 0 0 0 0 0 0 -3.0200 -0.9900 0.0000 O 0 0 0 0 0 0 -3.8800 -1.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 16 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 14 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 10 1 0 8 9 2 0 11 12 1 0 12 13 1 0 14 15 1 0 15 16 1 0 15 17 2 0 18 19 2 0 19 20 1 0 19 24 1 0 20 21 2 0 20 22 1 0 22 23 1 0 24 25 1 0 M END > (3968) ST089050 > (3968) C19H21NO5 > (3968) 343.379486083984 > (3968) FREE > (3968) 50 > (3968) H > (3968) 7 > (3968) MyriaScreenII > (3968) http://myriascreen.com/ > (3968) c12c(C(c3cc(OCC)c(cc3)O)CC(N1)=O)cc(c(c2)OC)OC > (3968) 4-(3-ethoxy-4-hydroxyphenyl)-6,7-dimethoxy-1,3,4-trihydroquinolin-2-one > (3968) 6 > (3968) 4 > (3968) 6 > (3968) -4.31379508972168 > (3968) 3.219810962677 > (3968) 5 > (3968) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 1.2900 -1.2400 0.0000 C 0 0 0 0 0 0 1.2900 -0.2400 0.0000 C 0 0 0 0 0 0 0.4300 0.2600 0.0000 C 0 0 0 0 0 0 0.4200 1.2600 0.0000 C 0 0 0 0 0 0 1.2900 1.7500 0.0000 C 0 0 0 0 0 0 2.1600 1.2600 0.0000 C 0 0 0 0 0 0 2.1600 0.2600 0.0000 C 0 0 0 0 0 0 1.2900 2.7500 0.0000 O 0 0 0 0 0 0 0.4300 3.2500 0.0000 C 0 0 0 0 0 0 -0.4400 1.7500 0.0000 O 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 2.1700 -2.7500 0.0000 C 0 0 0 0 0 0 1.2900 -3.2500 0.0000 N 0 0 0 0 0 0 3.0300 -3.2500 0.0000 O 0 0 0 0 0 0 -0.4300 -1.2400 0.0000 C 0 0 0 0 0 0 -1.2900 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3100 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -3.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -3.2400 0.0000 O 0 0 0 0 0 0 -3.0300 -2.7300 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2400 0.0000 O 0 0 0 0 0 0 -3.0200 -1.7300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 13 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 12 1 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 13 14 1 0 14 15 1 0 14 16 2 0 17 18 2 0 18 19 1 0 18 23 1 0 19 20 2 0 19 21 1 0 21 22 1 0 23 24 1 0 M END > (3969) ST089052 > (3969) C18H19NO5 > (3969) 329.352600097656 > (3969) FREE > (3969) 50 > (3969) A > (3969) 8 > (3969) MyriaScreenII > (3969) http://myriascreen.com/ > (3969) c12c(C(c3cc(O)c(cc3)OC)CC(N1)=O)cc(c(c2)OC)OC > (3969) 4-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-1,3,4-trihydroquinolin-2-one > (3969) 6 > (3969) 4 > (3969) 5 > (3969) -4.09077215194702 > (3969) 2.77328705787659 > (3969) 5 > (3969) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.8600 -1.0100 0.0000 C 0 0 0 0 0 0 -0.8600 -2.0100 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 N 0 0 0 0 0 0 0.8800 -2.0100 0.0000 C 0 0 0 0 0 0 0.8800 -1.0100 0.0000 C 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.8500 0.0200 0.0000 C 0 0 0 0 0 0 1.7300 -0.4800 0.0000 C 0 0 0 0 0 0 1.7400 -1.4700 0.0000 O 0 0 0 0 0 0 2.6200 -1.9600 0.0000 C 0 0 0 0 0 0 2.6300 -2.9600 0.0000 C 0 0 0 0 0 0 3.5100 -3.4400 0.0000 C 0 0 0 0 0 0 1.7700 -3.4700 0.0000 C 0 0 0 0 0 0 2.5900 0.0400 0.0000 C 0 0 0 0 0 0 2.5600 1.0600 0.0000 C 0 0 0 0 0 0 1.6800 1.5300 0.0000 C 0 0 0 0 0 0 0.8400 1.0100 0.0000 C 0 0 0 0 0 0 1.7400 -2.5000 0.0000 O 0 0 0 0 0 0 -1.7100 -2.5000 0.0000 C 0 0 0 0 0 0 -2.6100 -2.0000 0.0000 C 0 0 0 0 0 0 -2.5800 -1.0100 0.0000 C 0 0 0 0 0 0 -1.7100 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4400 -0.5000 0.0000 O 0 0 0 0 0 0 -4.3100 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4800 -2.5000 0.0000 O 0 0 0 0 0 0 -4.3400 -1.9900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 1 0 4 18 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 17 1 0 8 9 1 0 8 14 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 19 20 2 0 20 21 1 0 20 25 1 0 21 22 2 0 21 23 1 0 23 24 1 0 25 26 1 0 M END > (3970) ST089067 > (3970) C21H25NO4 > (3970) 355.433837890625 > (3970) FREE > (3970) 50 > (3970) B > (3970) 8 > (3970) MyriaScreenII > (3970) http://myriascreen.com/ > (3970) c12c(NC(CC1c1c(OCC(C)C)cccc1)=O)cc(c(c2)OC)OC > (3970) 6,7-dimethoxy-4-[2-(2-methylpropoxy)phenyl]-1,3,4-trihydroquinolin-2-one > (3970) 5 > (3970) 4 > (3970) 6 > (3970) -5.09184455871582 > (3970) 5.14356374740601 > (3970) 4 > (3970) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.0800 -0.4400 0.0000 C 0 0 0 0 0 0 -1.1300 -0.2500 0.0000 N 0 0 0 0 0 0 -1.0200 0.7200 0.0000 C 0 0 0 0 0 0 -1.9200 1.1400 0.0000 N 0 0 0 0 0 0 -2.5800 0.3900 0.0000 N 0 0 0 0 0 0 -3.5600 0.3900 0.0000 C 0 0 0 0 0 0 -4.0600 -0.4400 0.0000 C 0 0 0 0 0 0 -3.5600 -1.3600 0.0000 C 0 0 0 0 0 0 -2.5800 -1.3600 0.0000 N 0 0 0 0 0 0 -4.0500 -2.2500 0.0000 C 0 0 0 0 0 0 -4.0600 1.2600 0.0000 C 0 0 0 0 0 0 -0.1400 1.2200 0.0000 C 0 0 0 0 0 0 0.7400 0.7200 0.0000 N 0 0 0 0 0 0 1.6000 1.2100 0.0000 C 0 0 0 0 0 0 2.4700 0.7100 0.0000 C 0 0 0 0 0 0 3.4100 1.0800 0.0000 O 0 0 0 0 0 0 4.0600 0.3600 0.0000 C 0 0 0 0 0 0 3.5600 -0.5100 0.0000 C 0 0 0 0 0 0 2.5500 -0.2800 0.0000 C 0 0 0 0 0 0 -0.1400 2.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 3 4 2 0 3 12 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 8 10 1 0 12 13 1 0 12 20 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (3971) ST089070 > (3971) C13H13N5O2 > (3971) 271.278717041016 > (3971) FREE > (3971) 50 > (3971) C > (3971) 8 > (3971) MyriaScreenII > (3971) http://myriascreen.com/ > (3971) c12nc(C(NCc3occc3)=O)nn1c(C)cc(n2)C > (3971) (5,7-dimethyl(8-hydro-1,2,4-triazolo[1,5-a]pyrimidin-2-yl))-N-(2-furylmethyl)c arboxamide > (3971) 7 > (3971) 4 > (3971) 3 > (3971) -3.47419142723084 > (3971) 1.07699036598206 > (3971) 2 > (3971) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.0300 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5800 -0.7500 0.0000 C 0 0 0 0 0 0 -2.5800 -1.7600 0.0000 C 0 0 0 0 0 0 -1.7100 -2.2600 0.0000 N 0 0 0 0 0 0 -0.8400 -1.7600 0.0000 C 0 0 0 0 0 0 0.0300 0.7400 0.0000 O 0 0 0 0 0 0 0.8900 -0.7600 0.0000 N 0 0 0 0 0 0 1.7600 -0.2600 0.0000 C 0 0 0 0 0 0 1.7600 0.7400 0.0000 C 0 0 0 0 0 0 0.9500 1.3300 0.0000 C 0 0 0 0 0 0 1.2600 2.2600 0.0000 C 0 0 0 0 0 0 2.2600 2.2600 0.0000 C 0 0 0 0 0 0 2.5800 1.3300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 9 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (3972) ST089105 > (3972) C11H10N2O2 > (3972) 202.212677001953 > (3972) FREE > (3972) 50 > (3972) D > (3972) 8 > (3972) MyriaScreenII > (3972) http://myriascreen.com/ > (3972) C(c1cnccc1)(NCc1occc1)=O > (3972) N-(2-furylmethyl)-3-pyridylcarboxamide > (3972) 4 > (3972) 4 > (3972) 3 > (3972) -3.18908667564392 > (3972) 1.20049774646759 > (3972) 2 > (3972) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -3.8000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.3200 0.3800 0.0000 O 0 0 0 0 0 0 -2.2900 0.3800 0.0000 C 0 0 0 0 0 0 -1.8100 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8200 -0.4600 0.0000 C 0 0 0 0 0 0 -0.3000 0.4200 0.0000 C 0 0 0 0 0 0 0.7000 0.4200 0.0000 C 0 0 0 0 0 0 1.2100 1.2900 0.0000 O 0 0 0 0 0 0 1.2100 -0.4600 0.0000 N 0 0 0 0 0 0 2.2500 -0.4200 0.0000 C 0 0 0 0 0 0 2.7300 -1.2900 0.0000 S 0 0 0 0 0 0 3.6800 -1.0900 0.0000 C 0 0 0 0 0 0 3.8000 -0.1400 0.0000 C 0 0 0 0 0 0 2.9200 0.3000 0.0000 N 0 0 0 0 0 0 -0.8200 1.2500 0.0000 C 0 0 0 0 0 0 -1.8500 1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 16 2 0 4 5 2 0 5 6 1 0 6 7 1 0 6 15 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 M END > (3973) ST089107 > (3973) C11H10N2O2S > (3973) 234.278686523438 > (3973) FREE > (3973) 50 > (3973) E > (3973) 8 > (3973) MyriaScreenII > (3973) http://myriascreen.com/ > (3973) COc1ccc(C(Nc2nccs2)=O)cc1 > (3973) (4-methoxyphenyl)-N-(1,3-thiazol-2-yl)carboxamide > (3973) 4 > (3973) 4 > (3973) 0 > (3973) -3.47228813171387 > (3973) 1.78859305381775 > (3973) 2 > (3973) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.3400 0.8900 0.0000 C 0 0 0 0 0 0 0.8500 0.0000 0.0000 C 0 0 0 0 0 0 1.8600 0.0100 0.0000 C 0 0 0 0 0 0 2.3200 -0.8300 0.0000 C 0 0 0 0 0 0 1.8000 -1.6700 0.0000 C 0 0 0 0 0 0 0.8800 -1.6900 0.0000 C 0 0 0 0 0 0 0.3600 -0.8100 0.0000 C 0 0 0 0 0 0 0.4000 -2.5600 0.0000 O 0 0 0 0 0 0 -0.5900 -2.5900 0.0000 C 0 0 0 0 0 0 3.3000 -0.8000 0.0000 O 0 0 0 0 0 0 3.8500 -1.5700 0.0000 C 0 0 0 0 0 0 0.8500 1.7800 0.0000 O 0 0 0 0 0 0 -0.6900 0.8900 0.0000 N 0 0 0 0 0 0 -1.2300 1.7700 0.0000 C 0 0 0 0 0 0 -2.2700 1.7700 0.0000 C 0 0 0 0 0 0 -2.8400 2.5900 0.0000 C 0 0 0 0 0 0 -3.8200 2.2800 0.0000 C 0 0 0 0 0 0 -3.8500 1.2800 0.0000 C 0 0 0 0 0 0 -2.8800 0.9500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 10 11 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (3974) ST089109 > (3974) C14H15NO4 > (3974) 261.277435302734 > (3974) FREE > (3974) 50 > (3974) F > (3974) 8 > (3974) MyriaScreenII > (3974) http://myriascreen.com/ > (3974) C(c1cc(OC)cc(c1)OC)(NCc1occc1)=O > (3974) (3,5-dimethoxyphenyl)-N-(2-furylmethyl)carboxamide > (3974) 5 > (3974) 4 > (3974) 4 > (3974) -3.78424787521362 > (3974) 2.36117839813232 > (3974) 4 > (3974) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 1.3800 0.5600 0.0000 C 0 0 0 0 0 0 2.1900 -0.0500 0.0000 C 0 0 0 0 0 0 3.1300 0.3200 0.0000 O 0 0 0 0 0 0 3.9100 -0.3000 0.0000 C 0 0 0 0 0 0 4.8400 0.0800 0.0000 C 0 0 0 0 0 0 2.0500 -1.0600 0.0000 O 0 0 0 0 0 0 1.6100 1.4800 0.0000 O 0 0 0 0 0 0 0.3800 0.5600 0.0000 N 0 0 0 0 0 0 -0.5000 0.0300 0.0000 C 0 0 0 0 0 0 -1.3500 0.5300 0.0000 C 0 0 0 0 0 0 -2.2100 0.0300 0.0000 C 0 0 0 0 0 0 -2.2100 -0.9500 0.0000 C 0 0 0 0 0 0 -1.3500 -1.4500 0.0000 C 0 0 0 0 0 0 -0.5000 -0.9500 0.0000 C 0 0 0 0 0 0 -3.0900 -1.4800 0.0000 N 0 0 0 0 0 0 -3.9600 -0.9500 0.0000 C 0 0 0 0 0 0 -3.9600 0.0300 0.0000 C 0 0 0 0 0 0 -4.8400 -1.4800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 18 2 0 M END > (3975) ST089116 > (3975) C12H14N2O4 > (3975) 250.254241943359 > (3975) FREE > (3975) 50 > (3975) G > (3975) 8 > (3975) MyriaScreenII > (3975) http://myriascreen.com/ > (3975) C(C(=O)OCC)(Nc1ccc(NC(=O)C)cc1)=O > (3975) ethyl {N-[4-(acetylamino)phenyl]carbamoyl}formate > (3975) 6 > (3975) 4 > (3975) 3 > (3975) -2.9975643157959 > (3975) 0.321928113698959 > (3975) 4 > (3975) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 12 0 0 0 0 0 0 0 0999 V2000 1.7700 0.8600 0.0000 C 0 0 0 0 0 0 2.2800 0.0100 0.0000 C 0 0 0 0 0 0 3.2600 0.0300 0.0000 C 0 0 0 0 0 0 3.7300 0.8800 0.0000 C 0 0 0 0 0 0 3.7700 -0.8100 0.0000 C 0 0 0 0 0 0 0.7700 0.8600 0.0000 N 0 0 0 0 0 0 0.2700 -0.0100 0.0000 C 0 0 0 0 0 0 -0.7200 0.0100 0.0000 C 0 0 0 0 0 0 -1.2100 -0.8500 0.0000 C 0 0 0 0 0 0 -2.1900 -0.8600 0.0000 C 0 0 0 0 0 0 -2.6800 -1.7400 0.0000 C 0 0 0 0 0 0 -3.7700 -1.6400 0.0000 C 0 0 0 0 0 0 2.2600 1.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 13 2 0 2 3 1 0 3 4 1 0 3 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (3976) ST089119 > (3976) C11H23NO > (3976) 185.309753417969 > (3976) FREE > (3976) 50 > (3976) H > (3976) 8 > (3976) MyriaScreenII > (3976) http://myriascreen.com/ > (3976) C(=O)(NCCCCCC)CC(C)C > (3976) N-hexyl-3-methylbutanamide > (3976) 2 > (3976) 4 > (3976) 7 > (3976) -4.01967239379883 > (3976) 3.86855673789978 > (3976) 1 > (3976) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 1.8200 0.3600 0.0000 C 0 0 0 0 0 0 0.8200 0.3600 0.0000 N 0 0 0 0 0 0 0.3000 -0.5100 0.0000 C 0 0 0 0 0 0 -0.7300 -0.5200 0.0000 C 0 0 0 0 0 0 -1.2400 -1.3900 0.0000 C 0 0 0 0 0 0 -2.2200 -1.3900 0.0000 C 0 0 0 0 0 0 -2.7200 -0.5300 0.0000 C 0 0 0 0 0 0 -2.2200 0.3200 0.0000 C 0 0 0 0 0 0 -1.2500 0.3100 0.0000 C 0 0 0 0 0 0 -3.7500 -0.5400 0.0000 O 0 0 0 0 0 0 -4.2500 0.3500 0.0000 C 0 0 0 0 0 0 2.7900 -0.2000 0.0000 C 0 0 0 0 0 0 3.4200 -0.9700 0.0000 C 0 0 0 0 0 0 4.2500 -0.6300 0.0000 C 0 0 0 0 0 0 2.4000 -1.1500 0.0000 C 0 0 0 0 0 0 3.3000 0.4300 0.0000 C 0 0 0 0 0 0 2.2700 1.3900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 17 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 12 13 1 0 12 15 1 0 12 16 1 0 13 14 1 0 M END > (3977) ST089121 > (3977) C14H21NO2 > (3977) 235.326278686523 > (3977) FREE > (3977) 50 > (3977) A > (3977) 9 > (3977) MyriaScreenII > (3977) http://myriascreen.com/ > (3977) C(NCc1ccc(cc1)OC)(C(CC)(C)C)=O > (3977) N-[(4-methoxyphenyl)methyl]-2,2-dimethylbutanamide > (3977) 3 > (3977) 4 > (3977) 3 > (3977) -4.44862127304077 > (3977) 4.662522315979 > (3977) 2 > (3977) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -1.9900 -0.7600 0.0000 C 0 0 0 0 0 0 -1.0000 -0.7600 0.0000 N 0 0 0 0 0 0 -0.1000 -0.2800 0.0000 C 0 0 0 0 0 0 0.7900 -0.7800 0.0000 C 0 0 0 0 0 0 1.6400 -0.2800 0.0000 C 0 0 0 0 0 0 2.5100 -0.7800 0.0000 N 0 0 0 0 0 0 3.3900 -0.3200 0.0000 C 0 0 0 0 0 0 3.4100 0.6700 0.0000 O 0 0 0 0 0 0 4.2400 -0.8100 0.0000 C 0 0 0 0 0 0 1.6400 0.7400 0.0000 C 0 0 0 0 0 0 0.7900 1.2100 0.0000 C 0 0 0 0 0 0 -0.0800 0.7400 0.0000 C 0 0 0 0 0 0 -2.6800 -1.4600 0.0000 O 0 0 0 0 0 0 -2.3200 0.2000 0.0000 C 0 0 0 0 0 0 -3.2400 0.4200 0.0000 C 0 0 0 0 0 0 -4.2400 0.6700 0.0000 C 0 0 0 0 0 0 -3.0100 1.4600 0.0000 C 0 0 0 0 0 0 -3.4900 -0.5400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 1 0 3 4 1 0 3 12 2 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 2 0 11 12 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 M END > (3978) ST089122 > (3978) C14H20N2O2 > (3978) 248.325073242188 > (3978) FREE > (3978) 50 > (3978) B > (3978) 9 > (3978) MyriaScreenII > (3978) http://myriascreen.com/ > (3978) C(Nc1cc(NC(=O)C)ccc1)(=O)CC(C)(C)C > (3978) N-[3-(acetylamino)phenyl]-3,3-dimethylbutanamide > (3978) 4 > (3978) 4 > (3978) 1 > (3978) -3.86840915679932 > (3978) 2.89714407920837 > (3978) 2 > (3978) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -2.9600 2.2100 0.0000 C 0 0 0 0 0 0 -3.3700 1.3000 0.0000 C 0 0 0 0 0 0 -3.4900 3.1100 0.0000 O 0 0 0 0 0 0 -2.0200 2.2200 0.0000 N 0 0 0 0 0 0 -1.5200 1.3700 0.0000 C 0 0 0 0 0 0 -2.0100 0.4900 0.0000 C 0 0 0 0 0 0 -1.5000 -0.3800 0.0000 C 0 0 0 0 0 0 -0.4900 -0.3800 0.0000 C 0 0 0 0 0 0 -0.0100 0.4900 0.0000 C 0 0 0 0 0 0 -0.5100 1.3700 0.0000 C 0 0 0 0 0 0 0.0200 -1.2400 0.0000 N 0 0 0 0 0 0 1.0200 -1.2400 0.0000 C 0 0 0 0 0 0 1.5000 -2.1100 0.0000 C 0 0 0 0 0 0 2.4900 -2.1200 0.0000 C 0 0 0 0 0 0 2.5000 -3.1100 0.0000 C 0 0 0 0 0 0 2.5000 -1.1000 0.0000 C 0 0 0 0 0 0 3.4900 -2.1200 0.0000 C 0 0 0 0 0 0 1.5300 -0.3700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 18 2 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 M END > (3979) ST089123 > (3979) C14H20N2O2 > (3979) 248.325073242188 > (3979) FREE > (3979) 50 > (3979) C > (3979) 9 > (3979) MyriaScreenII > (3979) http://myriascreen.com/ > (3979) C(Nc1ccc(NC(=O)CC(C)(C)C)cc1)(=O)C > (3979) N-[4-(acetylamino)phenyl]-3,3-dimethylbutanamide > (3979) 4 > (3979) 4 > (3979) 1 > (3979) -3.79993438720703 > (3979) 2.55241465568542 > (3979) 2 > (3979) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -0.0800 -0.2200 0.0000 C 0 0 0 0 0 0 -0.8800 0.3900 0.0000 C 0 0 0 0 0 0 -1.8100 0.0100 0.0000 C 0 0 0 0 0 0 -2.6000 0.6100 0.0000 C 0 0 0 0 0 0 -3.5300 0.2400 0.0000 C 0 0 0 0 0 0 -0.7800 1.3300 0.0000 C 0 0 0 0 0 0 -0.7700 -1.0100 0.0000 O 0 0 0 0 0 0 0.9100 -0.2200 0.0000 N 0 0 0 0 0 0 1.7900 -0.7300 0.0000 C 0 0 0 0 0 0 2.5700 -0.2200 0.0000 C 0 0 0 0 0 0 3.4900 -0.6800 0.0000 C 0 0 0 0 0 0 3.5300 -1.7000 0.0000 C 0 0 0 0 0 0 2.6700 -2.2400 0.0000 C 0 0 0 0 0 0 1.8300 -1.7500 0.0000 C 0 0 0 0 0 0 2.5100 0.7400 0.0000 O 0 0 0 0 0 0 1.6600 1.1700 0.0000 C 0 0 0 0 0 0 1.5800 2.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 1 0 M END > (3980) ST089125 > (3980) C14H21NO2 > (3980) 235.326278686523 > (3980) FREE > (3980) 50 > (3980) D > (3980) 9 > (3980) MyriaScreenII > (3980) http://myriascreen.com/ > (3980) C(Nc1c(OCC)cccc1)(=O)C(CCC)C > (3980) N-(2-ethoxyphenyl)-2-methylpentanamide > (3980) 3 > (3980) 4 > (3980) 5 > (3980) -4.41703414916992 > (3980) 4.67364692687988 > (3980) 2 > (3980) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -1.2300 0.1800 0.0000 C 0 0 0 0 0 0 -1.9500 0.9000 0.0000 C 0 0 0 0 0 0 -1.6600 1.8700 0.0000 O 0 0 0 0 0 0 -2.9400 0.6800 0.0000 O 0 0 0 0 0 0 -3.6100 1.4000 0.0000 C 0 0 0 0 0 0 -4.5900 1.1600 0.0000 C 0 0 0 0 0 0 -0.2400 0.1800 0.0000 N 0 0 0 0 0 0 0.4600 0.8800 0.0000 C 0 0 0 0 0 0 1.4400 0.6000 0.0000 C 0 0 0 0 0 0 1.6900 -0.3500 0.0000 C 0 0 0 0 0 0 2.6300 -0.6400 0.0000 C 0 0 0 0 0 0 3.3500 0.0600 0.0000 C 0 0 0 0 0 0 4.3100 -0.1700 0.0000 C 0 0 0 0 0 0 4.5900 -1.1400 0.0000 C 0 0 0 0 0 0 3.8600 -1.8700 0.0000 C 0 0 0 0 0 0 2.9100 -1.6200 0.0000 C 0 0 0 0 0 0 0.2300 1.8500 0.0000 C 0 0 0 0 0 0 -1.6000 -0.7100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 18 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 17 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (3981) ST089139 > (3981) C14H19NO3 > (3981) 249.309799194336 > (3981) FREE > (3981) 50 > (3981) E > (3981) 9 > (3981) MyriaScreenII > (3981) http://myriascreen.com/ > (3981) C(C(=O)OCC)(NC(CCc1ccccc1)C)=O > (3981) ethyl [N-(1-methyl-3-phenylpropyl)carbamoyl]formate > (3981) 4 > (3981) 4 > (3981) 6 > (3981) -3.9419310092926 > (3981) 3.00515913963318 > (3981) 3 > (3981) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -2.5500 -0.7000 0.0000 C 0 0 0 0 0 0 -1.5500 -0.7000 0.0000 N 0 0 0 0 0 0 -0.6600 -0.2300 0.0000 C 0 0 0 0 0 0 0.2400 -0.7300 0.0000 C 0 0 0 0 0 0 1.0900 -0.2300 0.0000 C 0 0 0 0 0 0 1.9600 -0.7300 0.0000 N 0 0 0 0 0 0 2.8300 -0.2600 0.0000 C 0 0 0 0 0 0 2.8500 0.7300 0.0000 O 0 0 0 0 0 0 3.6800 -0.7600 0.0000 C 0 0 0 0 0 0 1.0900 0.8000 0.0000 C 0 0 0 0 0 0 0.2400 1.2700 0.0000 C 0 0 0 0 0 0 -0.6300 0.8000 0.0000 C 0 0 0 0 0 0 -2.8200 -1.6900 0.0000 O 0 0 0 0 0 0 -3.2500 -0.0100 0.0000 C 0 0 0 0 0 0 -2.9900 0.9700 0.0000 O 0 0 0 0 0 0 -3.6800 1.6900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 1 0 3 4 1 0 3 12 2 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 2 0 11 12 1 0 14 15 1 0 15 16 1 0 M END > (3982) ST089143 > (3982) C11H14N2O3 > (3982) 222.243835449219 > (3982) FREE > (3982) 50 > (3982) F > (3982) 9 > (3982) MyriaScreenII > (3982) http://myriascreen.com/ > (3982) C(Nc1cc(NC(=O)C)ccc1)(=O)COC > (3982) N-[3-(acetylamino)phenyl]-2-methoxyacetamide > (3982) 5 > (3982) 4 > (3982) 2 > (3982) -2.83613681793213 > (3982) 8.92167463898659E-02 > (3982) 3 > (3982) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 2.0600 -1.3300 0.0000 C 0 0 0 0 0 0 2.5700 -2.1700 0.0000 C 0 0 0 0 0 0 3.4200 -1.6500 0.0000 C 0 0 0 0 0 0 3.0700 -3.0200 0.0000 C 0 0 0 0 0 0 1.7100 -2.6900 0.0000 C 0 0 0 0 0 0 2.5400 -0.4600 0.0000 O 0 0 0 0 0 0 1.0700 -1.3300 0.0000 N 0 0 0 0 0 0 0.5600 -0.4500 0.0000 C 0 0 0 0 0 0 1.0500 0.4100 0.0000 C 0 0 0 0 0 0 0.5600 1.2900 0.0000 C 0 0 0 0 0 0 -0.4500 1.2900 0.0000 C 0 0 0 0 0 0 -0.9400 2.1600 0.0000 C 0 0 0 0 0 0 -1.9300 2.1500 0.0000 O 0 0 0 0 0 0 -2.4200 1.2500 0.0000 C 0 0 0 0 0 0 -3.4200 1.2400 0.0000 C 0 0 0 0 0 0 -0.4300 3.0200 0.0000 O 0 0 0 0 0 0 -0.9500 0.4300 0.0000 C 0 0 0 0 0 0 -0.4500 -0.4300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 7 1 0 2 3 1 0 2 4 1 0 2 5 1 0 7 8 1 0 8 9 2 0 8 18 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 17 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 1 0 17 18 2 0 M END > (3983) ST089145 > (3983) C14H19NO3 > (3983) 249.309799194336 > (3983) FREE > (3983) 50 > (3983) G > (3983) 9 > (3983) MyriaScreenII > (3983) http://myriascreen.com/ > (3983) C(Nc1ccc(C(=O)OCC)cc1)(C(C)(C)C)=O > (3983) ethyl 4-(2,2-dimethylpropanoylamino)benzoate > (3983) 4 > (3983) 4 > (3983) 2 > (3983) -4.42474889755249 > (3983) 4.62891817092896 > (3983) 3 > (3983) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -2.1900 -0.3300 0.0000 C 0 0 0 0 0 0 -1.1900 -0.3300 0.0000 N 0 0 0 0 0 0 -0.3100 0.1400 0.0000 C 0 0 0 0 0 0 0.5900 -0.3600 0.0000 C 0 0 0 0 0 0 1.4400 0.1400 0.0000 C 0 0 0 0 0 0 2.3000 -0.3600 0.0000 N 0 0 0 0 0 0 3.1800 0.1100 0.0000 C 0 0 0 0 0 0 3.2000 1.1000 0.0000 O 0 0 0 0 0 0 4.0300 -0.3900 0.0000 C 0 0 0 0 0 0 1.4400 1.1600 0.0000 C 0 0 0 0 0 0 0.5900 1.6400 0.0000 C 0 0 0 0 0 0 -0.2900 1.1600 0.0000 C 0 0 0 0 0 0 -3.0900 -0.6900 0.0000 C 0 0 0 0 0 0 -2.7400 -1.6400 0.0000 C 0 0 0 0 0 0 -4.0300 -1.0600 0.0000 C 0 0 0 0 0 0 -3.4800 0.2200 0.0000 C 0 0 0 0 0 0 -2.4800 0.6700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 17 2 0 2 3 1 0 3 4 1 0 3 12 2 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 2 0 11 12 1 0 13 14 1 0 13 15 1 0 13 16 1 0 M END > (3984) ST089147 > (3984) C13H18N2O2 > (3984) 234.298202514648 > (3984) FREE > (3984) 50 > (3984) H > (3984) 9 > (3984) MyriaScreenII > (3984) http://myriascreen.com/ > (3984) C(Nc1cc(NC(=O)C)ccc1)(C(C)(C)C)=O > (3984) N-[3-(acetylamino)phenyl]-2,2-dimethylpropanamide > (3984) 4 > (3984) 4 > (3984) 0 > (3984) -3.88127636909485 > (3984) 3.24178814888 > (3984) 2 > (3984) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -2.7200 1.2900 0.0000 C 0 0 0 0 0 0 -1.7300 1.2900 0.0000 N 0 0 0 0 0 0 -1.2400 0.4200 0.0000 C 0 0 0 0 0 0 -0.2400 0.4200 0.0000 C 0 0 0 0 0 0 0.2400 -0.4500 0.0000 C 0 0 0 0 0 0 1.2400 -0.4500 0.0000 C 0 0 0 0 0 0 1.7500 0.4200 0.0000 C 0 0 0 0 0 0 1.2600 1.2900 0.0000 C 0 0 0 0 0 0 0.2700 1.2900 0.0000 C 0 0 0 0 0 0 2.7500 0.4200 0.0000 O 0 0 0 0 0 0 3.2600 1.2900 0.0000 C 0 0 0 0 0 0 -3.2300 2.1600 0.0000 O 0 0 0 0 0 0 -3.2300 0.4200 0.0000 C 0 0 0 0 0 0 -2.7500 -0.4500 0.0000 O 0 0 0 0 0 0 -3.2600 -1.2900 0.0000 C 0 0 0 0 0 0 -2.7500 -2.1600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (3985) ST089169 > (3985) C12H17NO3 > (3985) 223.271926879883 > (3985) FREE > (3985) 50 > (3985) A > (3985) 10 > (3985) MyriaScreenII > (3985) http://myriascreen.com/ > (3985) C(NCc1ccc(cc1)OC)(=O)COCC > (3985) 2-ethoxy-N-[(4-methoxyphenyl)methyl]acetamide > (3985) 4 > (3985) 4 > (3985) 4 > (3985) -3.31837821006775 > (3985) 1.21677708625793 > (3985) 3 > (3985) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -2.1800 -1.2400 0.0000 C 0 0 0 0 0 0 -2.1800 -0.2600 0.0000 N 0 0 0 0 0 0 -1.3000 0.2300 0.0000 C 0 0 0 0 0 0 -0.4400 -0.2600 0.0000 C 0 0 0 0 0 0 0.4200 0.2600 0.0000 C 0 0 0 0 0 0 1.3200 -0.2600 0.0000 N 0 0 0 0 0 0 2.1800 0.2600 0.0000 C 0 0 0 0 0 0 2.1600 1.2700 0.0000 O 0 0 0 0 0 0 3.0400 -0.2300 0.0000 C 0 0 0 0 0 0 0.4200 1.2400 0.0000 C 0 0 0 0 0 0 -0.4400 1.7600 0.0000 C 0 0 0 0 0 0 -1.3200 1.2400 0.0000 C 0 0 0 0 0 0 -1.3200 -1.7200 0.0000 O 0 0 0 0 0 0 -3.0400 -1.7600 0.0000 C 0 0 0 0 0 0 -3.9200 -1.2700 0.0000 O 0 0 0 0 0 0 -4.7500 -1.7600 0.0000 C 0 0 0 0 0 0 -5.6400 -1.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 1 0 3 4 1 0 3 12 2 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 2 0 11 12 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (3986) ST089171 > (3986) C12H16N2O3 > (3986) 236.270721435547 > (3986) FREE > (3986) 50 > (3986) B > (3986) 10 > (3986) MyriaScreenII > (3986) http://myriascreen.com/ > (3986) C(Nc1cc(NC(=O)C)ccc1)(=O)COCC > (3986) N-[3-(acetylamino)phenyl]-2-ethoxyacetamide > (3986) 5 > (3986) 4 > (3986) 3 > (3986) -2.98228693008423 > (3986) 0.293371975421906 > (3986) 3 > (3986) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 0.5100 0.5200 0.0000 C 0 0 0 0 0 0 0.9700 -0.3600 0.0000 C 0 0 0 0 0 0 0.4500 -1.2100 0.0000 C 0 0 0 0 0 0 0.9100 -2.0800 0.0000 C 0 0 0 0 0 0 1.9600 -0.4000 0.0000 O 0 0 0 0 0 0 2.4800 0.4400 0.0000 C 0 0 0 0 0 0 3.4800 0.4400 0.0000 C 0 0 0 0 0 0 4.0100 1.2600 0.0000 C 0 0 0 0 0 0 3.5400 2.1500 0.0000 C 0 0 0 0 0 0 2.5300 2.1500 0.0000 C 0 0 0 0 0 0 2.0300 1.3200 0.0000 C 0 0 0 0 0 0 1.0200 1.4100 0.0000 O 0 0 0 0 0 0 -0.5100 0.5200 0.0000 N 0 0 0 0 0 0 -1.0000 -0.3700 0.0000 C 0 0 0 0 0 0 -2.0100 -0.3700 0.0000 C 0 0 0 0 0 0 -2.4900 -1.2500 0.0000 O 0 0 0 0 0 0 -3.5000 -1.2600 0.0000 C 0 0 0 0 0 0 -4.0100 -2.1500 0.0000 C 0 0 0 0 0 0 -2.5100 0.4800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 1 0 2 5 1 0 3 4 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 1 0 M END > (3987) ST089175 > (3987) C14H19NO4 > (3987) 265.309204101563 > (3987) FREE > (3987) 50 > (3987) C > (3987) 10 > (3987) MyriaScreenII > (3987) http://myriascreen.com/ > (3987) C(NCC(=O)OCC)(C(Oc1ccccc1)CC)=O > (3987) ethyl 2-(2-phenoxybutanoylamino)acetate > (3987) 5 > (3987) 4 > (3987) 7 > (3987) -3.94478011131287 > (3987) 2.75699305534363 > (3987) 4 > (3987) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -3.4900 3.0000 0.0000 C 0 0 0 0 0 0 -3.9000 2.1000 0.0000 C 0 0 0 0 0 0 -4.0200 3.9100 0.0000 O 0 0 0 0 0 0 -2.5500 3.0200 0.0000 N 0 0 0 0 0 0 -2.0500 2.1600 0.0000 C 0 0 0 0 0 0 -2.5400 1.2900 0.0000 C 0 0 0 0 0 0 -2.0200 0.4200 0.0000 C 0 0 0 0 0 0 -1.0200 0.4200 0.0000 C 0 0 0 0 0 0 -0.5400 1.2900 0.0000 C 0 0 0 0 0 0 -1.0400 2.1600 0.0000 C 0 0 0 0 0 0 -0.5100 -0.4400 0.0000 N 0 0 0 0 0 0 0.4900 -0.4400 0.0000 C 0 0 0 0 0 0 1.0100 -1.3100 0.0000 C 0 0 0 0 0 0 0.5600 -2.1800 0.0000 C 0 0 0 0 0 0 1.1000 -3.0200 0.0000 C 0 0 0 0 0 0 1.9900 -1.3100 0.0000 O 0 0 0 0 0 0 2.5000 -2.1800 0.0000 C 0 0 0 0 0 0 3.5100 -2.1800 0.0000 C 0 0 0 0 0 0 4.0200 -3.0500 0.0000 C 0 0 0 0 0 0 3.5200 -3.9100 0.0000 C 0 0 0 0 0 0 2.5200 -3.9100 0.0000 C 0 0 0 0 0 0 2.0200 -3.0500 0.0000 C 0 0 0 0 0 0 0.9900 0.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 23 2 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (3988) ST089177 > (3988) C18H20N2O3 > (3988) 312.368469238281 > (3988) FREE > (3988) 50 > (3988) D > (3988) 10 > (3988) MyriaScreenII > (3988) http://myriascreen.com/ > (3988) C(Nc1ccc(NC(C(Oc2ccccc2)CC)=O)cc1)(=O)C > (3988) N-[4-(acetylamino)phenyl]-2-phenoxybutanamide > (3988) 5 > (3988) 4 > (3988) 3 > (3988) -4.35644912719727 > (3988) 3.43810868263245 > (3988) 3 > (3988) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.5400 0.6900 0.0000 C 0 0 0 0 0 0 1.3900 0.1600 0.0000 C 0 0 0 0 0 0 1.4900 -0.8600 0.0000 C 0 0 0 0 0 0 2.4800 -1.0500 0.0000 C 0 0 0 0 0 0 2.9700 -0.2000 0.0000 C 0 0 0 0 0 0 2.3000 0.5500 0.0000 O 0 0 0 0 0 0 0.5400 1.7100 0.0000 O 0 0 0 0 0 0 -0.3400 0.2200 0.0000 N 0 0 0 0 0 0 -1.1700 0.7200 0.0000 C 0 0 0 0 0 0 -2.0500 0.2600 0.0000 C 0 0 0 0 0 0 -2.9200 0.7700 0.0000 C 0 0 0 0 0 0 -2.9000 1.7500 0.0000 C 0 0 0 0 0 0 -2.0500 2.2400 0.0000 C 0 0 0 0 0 0 -1.1700 1.7100 0.0000 C 0 0 0 0 0 0 -2.0600 -0.7400 0.0000 O 0 0 0 0 0 0 -2.9400 -1.2400 0.0000 C 0 0 0 0 0 0 -2.9700 -2.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 1 0 5 6 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 16 17 1 0 M END > (3989) ST089179 > (3989) C13H17NO3 > (3989) 235.282913208008 > (3989) FREE > (3989) 50 > (3989) E > (3989) 10 > (3989) MyriaScreenII > (3989) http://myriascreen.com/ > (3989) C(Nc1c(OCC)cccc1)(C1OCCC1)=O > (3989) N-(2-ethoxyphenyl)oxolan-2-ylcarboxamide > (3989) 4 > (3989) 4 > (3989) 3 > (3989) -3.66443133354187 > (3989) 2.35948276519775 > (3989) 3 > (3989) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 -0.7300 0.1000 0.0000 C 0 0 0 0 0 0 -1.0000 1.0700 0.0000 N 0 0 0 0 0 0 -0.2700 1.7800 0.0000 C 0 0 0 0 0 0 0.6900 1.5200 0.0000 C 0 0 0 0 0 0 1.3900 2.2200 0.0000 C 0 0 0 0 0 0 1.1200 3.1600 0.0000 C 0 0 0 0 0 0 1.8500 3.9000 0.0000 C 0 0 0 0 0 0 1.5800 4.8600 0.0000 O 0 0 0 0 0 0 2.8100 3.6400 0.0000 O 0 0 0 0 0 0 3.0800 2.6700 0.0000 C 0 0 0 0 0 0 4.0400 2.4200 0.0000 C 0 0 0 0 0 0 0.2000 3.4500 0.0000 C 0 0 0 0 0 0 -0.5400 2.7400 0.0000 C 0 0 0 0 0 0 -1.4300 -0.6000 0.0000 C 0 0 0 0 0 0 -1.1500 -1.5600 0.0000 C 0 0 0 0 0 0 -1.8400 -2.3100 0.0000 C 0 0 0 0 0 0 -2.8100 -2.0200 0.0000 C 0 0 0 0 0 0 -3.5300 -2.7600 0.0000 N 0 0 0 0 0 0 -3.2800 -3.7200 0.0000 C 0 0 0 0 0 0 -3.9800 -4.4300 0.0000 O 0 0 0 0 0 0 -2.3100 -3.9700 0.0000 C 0 0 0 0 0 0 -2.0600 -4.9300 0.0000 C 0 0 0 0 0 0 -1.6200 -3.2600 0.0000 C 0 0 0 0 0 0 -3.0900 -1.0600 0.0000 C 0 0 0 0 0 0 -2.4000 -0.3500 0.0000 C 0 0 0 0 0 0 0.2300 -0.1500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 26 2 0 2 3 1 0 3 4 2 0 3 13 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 12 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 12 13 2 0 14 15 2 0 14 25 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 24 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 21 23 1 0 24 25 2 0 M END > (3990) ST089180 > (3990) C20H22N2O4 > (3990) 354.40576171875 > (3990) FREE > (3990) 50 > (3990) F > (3990) 10 > (3990) MyriaScreenII > (3990) http://myriascreen.com/ > (3990) C(Nc1ccc(C(=O)OCC)cc1)(c1ccc(NC(=O)C(C)C)cc1)=O > (3990) ethyl 4-{[4-(2-methylpropanoylamino)phenyl]carbonylamino}benzoate > (3990) 6 > (3990) 4 > (3990) 3 > (3990) -4.93960094451904 > (3990) 4.98691606521606 > (3990) 4 > (3990) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -1.5100 1.7600 0.0000 C 0 0 0 0 0 0 -2.0100 2.6100 0.0000 C 0 0 0 0 0 0 -2.9900 2.6100 0.0000 C 0 0 0 0 0 0 -2.3800 1.2500 0.0000 C 0 0 0 0 0 0 -0.6400 2.2600 0.0000 C 0 0 0 0 0 0 -1.0000 0.8900 0.0000 N 0 0 0 0 0 0 0.0000 0.8900 0.0000 C 0 0 0 0 0 0 0.5100 -0.0100 0.0000 C 0 0 0 0 0 0 1.4900 -0.0100 0.0000 C 0 0 0 0 0 0 2.0000 -0.8700 0.0000 C 0 0 0 0 0 0 1.4900 -1.7400 0.0000 C 0 0 0 0 0 0 1.9500 -2.6100 0.0000 C 0 0 0 0 0 0 0.5100 -1.7400 0.0000 C 0 0 0 0 0 0 0.0000 -0.8700 0.0000 C 0 0 0 0 0 0 2.9900 -0.8700 0.0000 C 0 0 0 0 0 0 0.5100 1.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 4 1 0 1 5 1 0 1 6 1 0 2 3 1 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 8 14 2 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 1 0 11 13 2 0 13 14 1 0 M END > (3991) ST089184 > (3991) C14H21NO > (3991) 219.326873779297 > (3991) FREE > (3991) 50 > (3991) G > (3991) 10 > (3991) MyriaScreenII > (3991) http://myriascreen.com/ > (3991) C(NC(c1cc(C)c(cc1)C)=O)(CC)(C)C > (3991) (3,4-dimethylphenyl)-N-(1,1-dimethylpropyl)carboxamide > (3991) 2 > (3991) 4 > (3991) 3 > (3991) -4.38803291320801 > (3991) 4.57102394104004 > (3991) 1 > (3991) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 1.3000 -1.9800 0.0000 C 0 0 0 0 0 0 0.9700 -1.0500 0.0000 C 0 0 0 0 0 0 0.3300 -0.2800 0.0000 C 0 0 0 0 0 0 -0.4300 -0.9100 0.0000 C 0 0 0 0 0 0 -0.3100 0.5000 0.0000 C 0 0 0 0 0 0 1.1100 0.3600 0.0000 C 0 0 0 0 0 0 0.3600 -2.3200 0.0000 C 0 0 0 0 0 0 1.6400 -2.9300 0.0000 C 0 0 0 0 0 0 2.2400 -1.6400 0.0000 N 0 0 0 0 0 0 2.4200 -0.6600 0.0000 C 0 0 0 0 0 0 3.3700 -0.2900 0.0000 C 0 0 0 0 0 0 4.1600 -0.9200 0.0000 C 0 0 0 0 0 0 5.0800 -0.5900 0.0000 C 0 0 0 0 0 0 5.2500 0.3800 0.0000 C 0 0 0 0 0 0 4.4700 1.0400 0.0000 C 0 0 0 0 0 0 3.5600 0.6700 0.0000 C 0 0 0 0 0 0 2.2300 -0.4900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 8 1 0 1 9 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 9 10 1 0 10 11 1 0 10 17 2 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (3992) ST089187 > (3992) C15H23NO > (3992) 233.353759765625 > (3992) FREE > (3992) 50 > (3992) H > (3992) 10 > (3992) MyriaScreenII > (3992) http://myriascreen.com/ > (3992) C(NC(=O)c1ccccc1)(CC(C)(C)C)(C)C > (3992) phenyl-N-(1,1,3,3-tetramethylbutyl)carboxamide > (3992) 2 > (3992) 4 > (3992) 2 > (3992) -4.66978979110718 > (3992) 5.23905277252197 > (3992) 1 > (3992) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 2.2800 0.5200 0.0000 C 0 0 0 0 0 0 1.5400 1.1800 0.0000 C 0 0 0 0 0 0 0.6700 0.7100 0.0000 N 0 0 0 0 0 0 0.8900 -0.3000 0.0000 C 0 0 0 0 0 0 1.8900 -0.3800 0.0000 S 0 0 0 0 0 0 0.2400 -1.0500 0.0000 N 0 0 0 0 0 0 -0.7600 -1.0500 0.0000 C 0 0 0 0 0 0 -1.4300 -0.3300 0.0000 O 0 0 0 0 0 0 -1.0400 -2.0300 0.0000 C 0 0 0 0 0 0 -1.9800 -2.2400 0.0000 C 0 0 0 0 0 0 -2.2500 -3.2200 0.0000 C 0 0 0 0 0 0 -3.2400 -3.4700 0.0000 C 0 0 0 0 0 0 -3.9400 -2.7400 0.0000 C 0 0 0 0 0 0 -3.6400 -1.7800 0.0000 C 0 0 0 0 0 0 -2.6800 -1.5500 0.0000 C 0 0 0 0 0 0 1.7400 2.1500 0.0000 C 0 0 0 0 0 0 2.7000 2.4900 0.0000 C 0 0 0 0 0 0 3.4400 1.8000 0.0000 C 0 0 0 0 0 0 3.2100 0.8100 0.0000 C 0 0 0 0 0 0 3.9400 0.1300 0.0000 O 0 0 0 0 0 0 3.3600 3.2400 0.0000 C 0 0 0 0 0 0 2.6200 3.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 17 18 1 0 17 21 1 0 17 22 1 0 18 19 1 0 19 20 2 0 M END > (3993) ST089189 > (3993) C17H18N2O2S > (3993) 314.408203125 > (3993) FREE > (3993) 50 > (3993) A > (3993) 11 > (3993) MyriaScreenII > (3993) http://myriascreen.com/ > (3993) c12c(nc(s1)NC(=O)Cc1ccccc1)CC(CC2=O)(C)C > (3993) N-(5,5-dimethyl-7-oxo(4,5,6-trihydrobenzothiazol-2-yl))-2-phenylacetamide > (3993) 4 > (3993) 4 > (3993) 1 > (3993) -4.38814163208008 > (3993) 3.32295799255371 > (3993) 2 > (3993) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -0.5300 -0.2300 0.0000 C 0 0 0 0 0 0 0.4700 -0.2300 0.0000 N 0 0 0 0 0 0 1.0900 0.6200 0.0000 C 0 0 0 0 0 0 0.6700 1.5400 0.0000 C 0 0 0 0 0 0 1.2200 2.3400 0.0000 C 0 0 0 0 0 0 2.2100 2.2200 0.0000 C 0 0 0 0 0 0 2.6300 1.3700 0.0000 C 0 0 0 0 0 0 2.0400 0.5400 0.0000 C 0 0 0 0 0 0 2.8200 3.0600 0.0000 O 0 0 0 0 0 0 3.8200 2.9600 0.0000 C 0 0 0 0 0 0 -0.9800 -1.1500 0.0000 C 0 0 0 0 0 0 -1.9600 -1.2000 0.0000 C 0 0 0 0 0 0 -2.3800 -2.0900 0.0000 O 0 0 0 0 0 0 -3.3900 -2.1700 0.0000 C 0 0 0 0 0 0 -3.8200 -3.0600 0.0000 C 0 0 0 0 0 0 -1.1200 0.5800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 16 2 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (3994) ST089190 > (3994) C12H17NO3 > (3994) 223.271926879883 > (3994) FREE > (3994) 50 > (3994) B > (3994) 11 > (3994) MyriaScreenII > (3994) http://myriascreen.com/ > (3994) C(Nc1ccc(cc1)OC)(CCOCC)=O > (3994) 3-ethoxy-N-(4-methoxyphenyl)propanamide > (3994) 4 > (3994) 4 > (3994) 4 > (3994) -3.37820100784302 > (3994) 1.52941858768463 > (3994) 3 > (3994) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 2.8500 1.6600 0.0000 C 0 0 0 0 0 0 2.2300 0.9100 0.0000 C 0 0 0 0 0 0 2.6400 -0.0400 0.0000 C 0 0 0 0 0 0 2.0100 -0.8400 0.0000 C 0 0 0 0 0 0 1.0700 -0.7300 0.0000 C 0 0 0 0 0 0 0.4200 -1.4800 0.0000 N 0 0 0 0 0 0 -0.5700 -1.4800 0.0000 C 0 0 0 0 0 0 -1.0300 -2.4000 0.0000 C 0 0 0 0 0 0 -2.0100 -2.4500 0.0000 C 0 0 0 0 0 0 -2.4200 -3.3300 0.0000 O 0 0 0 0 0 0 -3.4400 -3.4100 0.0000 C 0 0 0 0 0 0 -3.8700 -4.3100 0.0000 C 0 0 0 0 0 0 -1.1700 -0.6700 0.0000 O 0 0 0 0 0 0 0.6700 0.2400 0.0000 C 0 0 0 0 0 0 1.2900 1.0400 0.0000 C 0 0 0 0 0 0 3.8700 1.5200 0.0000 O 0 0 0 0 0 0 2.4900 2.5800 0.0000 O 0 0 0 0 0 0 3.1100 3.3500 0.0000 C 0 0 0 0 0 0 2.7100 4.3100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 17 1 0 2 3 1 0 2 15 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 14 2 0 6 7 1 0 7 8 1 0 7 13 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 14 15 1 0 17 18 1 0 18 19 1 0 M END > (3995) ST089191 > (3995) C14H19NO4 > (3995) 265.309204101563 > (3995) FREE > (3995) 50 > (3995) C > (3995) 11 > (3995) MyriaScreenII > (3995) http://myriascreen.com/ > (3995) C(c1ccc(NC(CCOCC)=O)cc1)(=O)OCC > (3995) ethyl 4-(3-ethoxypropanoylamino)benzoate > (3995) 5 > (3995) 4 > (3995) 6 > (3995) -3.8027811050415 > (3995) 2.34416460990906 > (3995) 4 > (3995) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.1500 -2.1800 0.0000 C 0 0 0 0 0 0 -0.2900 -1.2000 0.0000 S 0 0 0 0 0 0 0.6000 -0.7400 0.0000 C 0 0 0 0 0 0 1.2900 -1.4500 0.0000 N 0 0 0 0 0 0 0.8100 -2.3400 0.0000 N 0 0 0 0 0 0 0.6400 0.1900 0.0000 C 0 0 0 0 0 0 1.5300 0.6600 0.0000 C 0 0 0 0 0 0 1.5500 1.6800 0.0000 C 0 0 0 0 0 0 2.4800 2.1200 0.0000 C 0 0 0 0 0 0 2.5600 3.1000 0.0000 C 0 0 0 0 0 0 1.7400 3.6900 0.0000 C 0 0 0 0 0 0 0.7800 3.2400 0.0000 C 0 0 0 0 0 0 0.7600 2.2100 0.0000 C 0 0 0 0 0 0 2.3500 0.1000 0.0000 C 0 0 0 0 0 0 -0.8500 -2.9200 0.0000 N 0 0 0 0 0 0 -1.8400 -2.9200 0.0000 C 0 0 0 0 0 0 -2.5600 -3.6900 0.0000 O 0 0 0 0 0 0 -2.4700 -2.2000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 15 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 7 14 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 1 0 16 17 2 0 16 18 1 0 M END > (3996) ST089200 > (3996) C13H15N3OS > (3996) 261.347717285156 > (3996) FREE > (3996) 50 > (3996) D > (3996) 11 > (3996) MyriaScreenII > (3996) http://myriascreen.com/ > (3996) c1(sc(CC(c2ccccc2)C)nn1)NC(=O)C > (3996) N-[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]acetamide > (3996) 4 > (3996) 4 > (3996) 2 > (3996) -3.82119011878967 > (3996) 2.3289361000061 > (3996) 1 > (3996) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.5300 -2.5200 0.0000 C 0 0 0 0 0 0 0.7300 -1.5000 0.0000 S 0 0 0 0 0 0 1.7100 -1.4000 0.0000 C 0 0 0 0 0 0 2.1000 -2.3500 0.0000 N 0 0 0 0 0 0 1.3400 -3.0000 0.0000 N 0 0 0 0 0 0 2.1100 -0.5000 0.0000 C 0 0 0 0 0 0 1.5000 0.2600 0.0000 C 0 0 0 0 0 0 1.9000 1.1900 0.0000 C 0 0 0 0 0 0 1.2700 2.0100 0.0000 C 0 0 0 0 0 0 1.6800 2.9400 0.0000 C 0 0 0 0 0 0 1.0700 3.7500 0.0000 C 0 0 0 0 0 0 0.0900 3.6100 0.0000 C 0 0 0 0 0 0 -0.2600 2.6600 0.0000 C 0 0 0 0 0 0 0.3400 1.8500 0.0000 C 0 0 0 0 0 0 -0.4000 -2.9700 0.0000 N 0 0 0 0 0 0 -1.3900 -2.9700 0.0000 C 0 0 0 0 0 0 -2.1100 -3.7500 0.0000 O 0 0 0 0 0 0 -2.0200 -2.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 15 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 2 0 16 18 1 0 M END > (3997) ST089201 > (3997) C13H15N3OS > (3997) 261.347717285156 > (3997) FREE > (3997) 50 > (3997) E > (3997) 11 > (3997) MyriaScreenII > (3997) http://myriascreen.com/ > (3997) c1(sc(CCCc2ccccc2)nn1)NC(=O)C > (3997) N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]acetamide > (3997) 4 > (3997) 4 > (3997) 3 > (3997) -3.81095480918884 > (3997) 2.29243063926697 > (3997) 1 > (3997) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.9000 -1.2700 0.0000 N 0 0 0 0 0 0 -1.1400 -1.9000 0.0000 C 0 0 0 0 0 0 -0.2800 -1.3300 0.0000 C 0 0 0 0 0 0 -0.5600 -0.4100 0.0000 C 0 0 0 0 0 0 0.0800 0.3900 0.0000 C 0 0 0 0 0 0 1.0800 0.3900 0.0000 N 0 0 0 0 0 0 1.6500 1.1900 0.0000 C 0 0 0 0 0 0 2.6900 1.1000 0.0000 C 0 0 0 0 0 0 3.0700 0.2200 0.0000 O 0 0 0 0 0 0 4.0600 0.1100 0.0000 C 0 0 0 0 0 0 4.4600 -0.8200 0.0000 C 0 0 0 0 0 0 3.2300 1.9200 0.0000 C 0 0 0 0 0 0 2.8300 2.8300 0.0000 C 0 0 0 0 0 0 1.8500 2.9400 0.0000 C 0 0 0 0 0 0 1.2600 2.1100 0.0000 C 0 0 0 0 0 0 -0.2600 1.3300 0.0000 O 0 0 0 0 0 0 -1.5600 -0.3500 0.0000 C 0 0 0 0 0 0 -1.1300 -2.9400 0.0000 O 0 0 0 0 0 0 -2.8500 -1.5300 0.0000 C 0 0 0 0 0 0 -3.5900 -0.9000 0.0000 C 0 0 0 0 0 0 -4.4600 -1.3800 0.0000 C 0 0 0 0 0 0 -4.2400 -2.3800 0.0000 C 0 0 0 0 0 0 -3.2400 -2.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 19 1 0 2 3 1 0 2 18 2 0 3 4 1 0 4 5 1 0 4 17 1 0 5 6 1 0 5 16 2 0 6 7 1 0 7 8 1 0 7 15 2 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 2 0 14 15 1 0 19 20 1 0 19 23 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (3998) ST089204 > (3998) C18H24N2O3 > (3998) 316.400238037109 > (3998) FREE > (3998) 50 > (3998) F > (3998) 11 > (3998) MyriaScreenII > (3998) http://myriascreen.com/ > (3998) N1(C(CC(C1)C(Nc1c(OCC)cccc1)=O)=O)C1CCCC1 > (3998) (1-cyclopentyl-5-oxopyrrolidin-3-yl)-N-(2-ethoxyphenyl)carboxamide > (3998) 5 > (3998) 4 > (3998) 4 > (3998) -4.51630735397339 > (3998) 3.76162219047546 > (3998) 3 > (3998) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -1.4100 -1.3900 0.0000 N 0 0 0 0 0 0 -0.5600 -1.9600 0.0000 C 0 0 0 0 0 0 0.2400 -1.3200 0.0000 C 0 0 0 0 0 0 -0.1000 -0.4000 0.0000 C 0 0 0 0 0 0 0.5100 0.4300 0.0000 C 0 0 0 0 0 0 1.5000 0.4300 0.0000 N 0 0 0 0 0 0 2.0700 1.2400 0.0000 C 0 0 0 0 0 0 3.1000 1.1500 0.0000 C 0 0 0 0 0 0 3.4900 0.2600 0.0000 O 0 0 0 0 0 0 4.4700 0.1600 0.0000 C 0 0 0 0 0 0 4.8700 -0.7800 0.0000 C 0 0 0 0 0 0 3.6600 1.9600 0.0000 C 0 0 0 0 0 0 3.2500 2.8800 0.0000 C 0 0 0 0 0 0 2.2700 2.9800 0.0000 C 0 0 0 0 0 0 1.6700 2.1500 0.0000 C 0 0 0 0 0 0 0.1000 1.1700 0.0000 O 0 0 0 0 0 0 -1.1400 -0.4100 0.0000 C 0 0 0 0 0 0 -0.5200 -2.9800 0.0000 O 0 0 0 0 0 0 -2.3700 -1.7000 0.0000 C 0 0 0 0 0 0 -3.1300 -1.0300 0.0000 C 0 0 0 0 0 0 -4.1200 -1.3400 0.0000 O 0 0 0 0 0 0 -4.8700 -0.6800 0.0000 C 0 0 0 0 0 0 -2.5100 -2.6700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 19 1 0 2 3 1 0 2 18 2 0 3 4 1 0 4 5 1 0 4 17 1 0 5 6 1 0 5 16 2 0 6 7 1 0 7 8 1 0 7 15 2 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 2 0 14 15 1 0 19 20 1 0 19 23 1 0 20 21 1 0 21 22 1 0 M END > (3999) ST089206 > (3999) C17H24N2O4 > (3999) 320.388641357422 > (3999) FREE > (3999) 50 > (3999) G > (3999) 11 > (3999) MyriaScreenII > (3999) http://myriascreen.com/ > (3999) N1(C(CC(C1)C(Nc1c(OCC)cccc1)=O)=O)C(COC)C > (3999) N-(2-ethoxyphenyl)[1-(2-methoxy-isopropyl)-5-oxopyrrolidin-3-yl]carboxamide > (3999) 6 > (3999) 4 > (3999) 6 > (3999) -4.05633497238159 > (3999) 2.20534443855286 > (3999) 4 > (3999) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.2200 1.3400 0.0000 C 0 0 0 0 0 0 -1.2300 1.3400 0.0000 C 0 0 0 0 0 0 -1.7300 0.4800 0.0000 C 0 0 0 0 0 0 -2.7200 0.4800 0.0000 C 0 0 0 0 0 0 -3.2100 1.3400 0.0000 N 0 0 0 0 0 0 -2.7200 2.2000 0.0000 C 0 0 0 0 0 0 -1.7300 2.2000 0.0000 C 0 0 0 0 0 0 0.2800 2.2000 0.0000 O 0 0 0 0 0 0 0.2500 0.4800 0.0000 N 0 0 0 0 0 0 1.2400 0.4600 0.0000 C 0 0 0 0 0 0 1.7400 -0.4200 0.0000 C 0 0 0 0 0 0 2.7400 -0.4400 0.0000 C 0 0 0 0 0 0 3.2100 -1.3500 0.0000 C 0 0 0 0 0 0 2.7300 -2.2000 0.0000 C 0 0 0 0 0 0 1.7000 -2.1700 0.0000 C 0 0 0 0 0 0 1.2200 -1.3100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 9 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (4000) ST089217 > (4000) C13H12N2O > (4000) 212.251159667969 > (4000) FREE > (4000) 50 > (4000) H > (4000) 11 > (4000) MyriaScreenII > (4000) http://myriascreen.com/ > (4000) C(NCc1ccccc1)(=O)c1ccncc1 > (4000) N-benzyl-4-pyridylcarboxamide > (4000) 3 > (4000) 4 > (4000) 1 > (4000) -3.47128844261169 > (4000) 1.7260969877243 > (4000) 1 > (4000) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.7300 -1.5000 0.0000 N 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -3.0000 0.0000 N 0 0 0 0 0 0 0.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 3.0000 0.0000 O 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 O 0 0 0 0 0 0 1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 -3.0000 0.0000 C 0 0 0 0 0 0 2.6000 -3.0000 0.0000 C 0 0 0 0 0 0 2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -3.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 21 2 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 M END > (4001) R947520 > (4001) C16H18N2O3 > (4001) 286.330596923828 > (4001) > (4001) 51 > (4001) A > (4001) 2 > (4001) MyriaScreenII > (4001) http://myriascreen.com/ > (4001) N1C(NC2=C(C1c1ccc(cc1)O)C(=O)CC(C2)(C)C)=O > (4001) 4-(4-hydroxyphenyl)-7,7-dimethyl-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione > (4001) 5 > (4001) 4 > (4001) 1 > (4001) -3.94688415527344 > (4001) 3.10006523132324 > (4001) 3 > (4001) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 N 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 O 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 2 0 4 14 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 7 9 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 M END > (4002) R947571 > (4002) C13H20N2O2 > (4002) 236.314086914063 > (4002) > (4002) 51 > (4002) B > (4002) 2 > (4002) MyriaScreenII > (4002) http://myriascreen.com/ > (4002) N1C(NC2=C(C1C(C)C)C(=O)CC(C2)(C)C)=O > (4002) 7,7-dimethyl-4-(methylethyl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione > (4002) 4 > (4002) 4 > (4002) 1 > (4002) -3.86689448356628 > (4002) 3.11435699462891 > (4002) 2 > (4002) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 N 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 O 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 2 0 4 13 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 7 9 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 M END > (4003) R947784 > (4003) C16H21NO2 > (4003) 259.348266601563 > (4003) > (4003) 51 > (4003) C > (4003) 2 > (4003) MyriaScreenII > (4003) http://myriascreen.com/ > (4003) C12=C(NC3=C(C1C(C)C)C(CCC3)=O)CCCC2=O > (4003) 9-(methylethyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione > (4003) 3 > (4003) 4 > (4003) 1 > (4003) -4.07257652282715 > (4003) 3.03578329086304 > (4003) 2 > (4003) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 -1.9200 0.0000 C 0 0 0 0 0 0 0.0000 -2.4000 0.0000 N 0 0 0 0 0 0 0.8300 -1.9200 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.9600 0.0000 N 0 0 0 0 0 0 0.8300 1.9200 0.0000 C 0 0 0 0 0 0 0.0000 2.4000 0.0000 N 0 0 0 0 0 0 -0.8300 0.9600 0.0000 C 0 0 0 0 0 0 1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 2.5000 -0.9600 0.0000 N 0 0 0 0 0 0 1.6600 -2.4000 0.0000 C 0 0 0 0 0 0 -1.6600 -2.4000 0.0000 C 0 0 0 0 0 0 -1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 -0.9600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 2 0 4 14 1 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 3 0 16 17 3 0 M END > (4004) R947903 > (4004) C12H11N5 > (4004) 225.253036499023 > (4004) > (4004) 51 > (4004) D > (4004) 2 > (4004) MyriaScreenII > (4004) http://myriascreen.com/ > (4004) C1(=C(NC(=C(C1c1[nH]cnc1)C#N)C)C)C#N > (4004) 4-imidazol-5-yl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile > (4004) 5 > (4004) 4 > (4004) 1 > (4004) -3.05492734909058 > (4004) 0.631784021854401 > (4004) 0 > (4004) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 -1.9400 0.0000 C 0 0 0 0 0 0 0.0000 -2.4300 0.0000 N 0 0 0 0 0 0 0.8400 -1.9400 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 N 0 0 0 0 0 0 0.8400 1.9400 0.0000 C 0 0 0 0 0 0 0.0000 2.4300 0.0000 N 0 0 0 0 0 0 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 2.5200 -1.9400 0.0000 C 0 0 0 0 0 0 1.6800 -2.4300 0.0000 C 0 0 0 0 0 0 1.6800 0.4900 0.0000 O 0 0 0 0 0 0 -1.6800 -2.4300 0.0000 C 0 0 0 0 0 0 -2.5200 -1.9400 0.0000 C 0 0 0 0 0 0 -2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 0.4900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 M END > (4005) R947911 > (4005) C16H17N3O2 > (4005) 283.329986572266 > (4005) > (4005) 51 > (4005) E > (4005) 2 > (4005) MyriaScreenII > (4005) http://myriascreen.com/ > (4005) C12=C(NC3=C(C1c1[nH]cnc1)C(CCC3)=O)CCCC2=O > (4005) 9-imidazol-5-yl-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione > (4005) 5 > (4005) 4 > (4005) 1 > (4005) -3.60184717178345 > (4005) 1.48299968242645 > (4005) 2 > (4005) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 0.4100 0.4800 0.0000 C 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 2.0800 0.4800 0.0000 C 0 0 0 0 0 0 2.9100 0.9600 0.0000 C 0 0 0 0 0 0 3.7400 0.4800 0.0000 N 0 0 0 0 0 0 2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 1.2500 -0.9600 0.0000 N 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 C 0 0 0 0 0 0 -2.9100 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9100 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 0.9600 0.0000 C 0 0 0 0 0 0 -3.7400 0.9600 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 3 0 10 11 3 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 M END > (4006) R947938 > (4006) C12H6ClN3 > (4006) 227.652557373047 > (4006) > (4006) 51 > (4006) F > (4006) 2 > (4006) MyriaScreenII > (4006) http://myriascreen.com/ > (4006) c12c([nH]cc2/C=C(\C#N)C#N)ccc(c1)Cl > (4006) [(5-chloroindol-3-yl)methylene]methane-1,1-dicarbonitrile > (4006) 3 > (4006) 4 > (4006) 1 > (4006) -3.62544560432434 > (4006) 2.30513334274292 > (4006) 0 > (4006) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.9500 0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 -0.7300 0.0000 C 0 0 0 0 0 0 -2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 -1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.7300 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 1.2600 -1.2200 0.0000 O 0 0 0 0 0 0 2.1100 -0.7300 0.0000 C 0 0 0 0 0 0 2.9500 -1.2200 0.0000 C 0 0 0 0 0 0 3.7900 -0.7300 0.0000 N 0 0 0 0 0 0 4.6400 -1.2200 0.0000 C 0 0 0 0 0 0 3.7900 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.7300 0.0000 C 0 0 0 0 0 0 1.2600 1.7000 0.0000 C 0 0 0 0 0 0 0.4200 2.1900 0.0000 C 0 0 0 0 0 0 -0.4200 1.7000 0.0000 C 0 0 0 0 0 0 -2.1100 -2.1900 0.0000 O 0 0 0 0 0 0 -3.7900 -1.2200 0.0000 C 0 0 0 0 0 0 -4.6400 -0.7300 0.0000 C 0 0 0 0 0 0 -4.6400 0.2400 0.0000 C 0 0 0 0 0 0 -3.7900 0.7300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 20 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 19 1 0 7 8 1 0 7 16 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 16 17 2 0 17 18 1 0 18 19 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (4007) R948845 > (4007) C21H19NO2 > (4007) 317.387390136719 > (4007) > (4007) 51 > (4007) G > (4007) 2 > (4007) MyriaScreenII > (4007) http://myriascreen.com/ > (4007) c12c(C(c3c2c2c(c(c3)OCCN(C)C)cccc2)=O)cccc1 > (4007) 11-[2-(dimethylamino)ethoxy]benzo[c]fluoren-9-one > (4007) 3 > (4007) 4 > (4007) 3 > (4007) -5.00103616714478 > (4007) 4.62342119216919 > (4007) 2 > (4007) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -2.7400 -0.6300 0.0000 C 0 0 0 0 0 0 -2.7400 0.3700 0.0000 C 0 0 0 0 0 0 -1.8700 0.8700 0.0000 C 0 0 0 0 0 0 -1.0100 0.3700 0.0000 C 0 0 0 0 0 0 -1.0100 -0.6300 0.0000 C 0 0 0 0 0 0 -1.8700 -1.1300 0.0000 C 0 0 0 0 0 0 -0.2200 -1.2500 0.0000 C 0 0 0 0 0 0 0.7500 -1.0300 0.0000 S 0 0 0 0 0 0 1.1800 -0.1200 0.0000 C 0 0 0 0 0 0 0.7400 0.7800 0.0000 C 0 0 0 0 0 0 -0.2300 0.9900 0.0000 C 0 0 0 0 0 0 -0.2300 1.9900 0.0000 O 0 0 0 0 0 0 1.3000 1.6000 0.0000 C 0 0 0 0 0 0 2.3000 1.5300 0.0000 C 0 0 0 0 0 0 2.7400 0.6400 0.0000 C 0 0 0 0 0 0 2.1800 -0.1900 0.0000 C 0 0 0 0 0 0 1.6200 -1.5300 0.0000 O 0 0 0 0 0 0 0.4900 -1.9900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 17 2 0 8 18 2 0 9 10 2 0 9 16 1 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (4008) R948896 > (4008) C14H10O3S > (4008) 258.297607421875 > (4008) > (4008) 51 > (4008) H > (4008) 2 > (4008) MyriaScreenII > (4008) http://myriascreen.com/ > (4008) c1ccc2c(c1)CS(c1c(C2=O)cccc1)(=O)=O > (4008) 6H-dibenzo[c,f]thiepin-5,5,11-trione > (4008) 3 > (4008) 4 > (4008) 0 > (4008) -3.85470700263977 > (4008) 2.35489654541016 > (4008) 3 > (4008) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.4800 0.0000 S 0 0 0 0 0 0 -0.8400 0.0000 0.0000 C 0 0 0 0 0 0 -0.8400 0.9700 0.0000 N 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 0.0000 0.0000 C 0 0 0 0 0 0 1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 2.5100 0.0000 0.0000 N 0 0 0 0 0 0 3.3500 -0.4900 0.0000 N 0 0 0 0 0 0 4.1900 0.0000 0.0000 C 0 0 0 0 0 0 5.0300 -0.4900 0.0000 N 0 0 0 0 0 0 4.1900 0.9600 0.0000 O 0 0 0 0 0 0 1.6700 -1.4500 0.0000 O 0 0 0 0 0 0 1.6800 1.4500 0.0000 C 0 0 0 0 0 0 -1.6700 -0.4800 0.0000 N 0 0 0 0 0 0 -2.5100 0.0000 0.0000 C 0 0 0 0 0 0 -2.5100 0.9700 0.0000 C 0 0 0 0 0 0 -3.3500 1.4500 0.0000 C 0 0 0 0 0 0 -4.1900 0.9700 0.0000 C 0 0 0 0 0 0 -4.1900 0.0000 0.0000 C 0 0 0 0 0 0 -3.3500 -0.4800 0.0000 C 0 0 0 0 0 0 -5.0300 1.4500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 2 0 4 13 1 0 5 6 1 0 6 7 1 0 6 12 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (4009) R951005 > (4009) C12H12ClN5O2S > (4009) 325.778472900391 > (4009) > (4009) 51 > (4009) A > (4009) 3 > (4009) MyriaScreenII > (4009) http://myriascreen.com/ > (4009) s1c(nc(c1C(NNC(N)=O)=O)C)Nc1ccc(cc1)Cl > (4009) amino-N-({2-[(4-chlorophenyl)amino]-4-methyl(1,3-thiazol-5-yl)}carbonylamino)a mide > (4009) 7 > (4009) 4 > (4009) 2 > (4009) -2.93495464324951 > (4009) -7.48449414968491E-02 > (4009) 2 > (4009) 5 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 Cl 0 0 0 0 0 0 -0.8700 0.2500 0.0000 N 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 N 0 0 0 0 0 0 1.7300 1.7500 0.0000 N 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 O 0 0 0 0 0 0 2.6000 0.2500 0.0000 N 0 0 0 0 0 0 0.0000 2.7500 0.0000 O 0 0 0 0 0 0 -1.7300 1.7500 0.0000 O 0 0 0 0 0 0 -2.6000 -2.7500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 18 1 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 17 2 0 10 11 1 0 10 16 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > (4010) R952621 > (4010) C9H8Cl2N4O3 > (4010) 291.093078613281 > (4010) > (4010) 51 > (4010) B > (4010) 3 > (4010) MyriaScreenII > (4010) http://myriascreen.com/ > (4010) c1cc(cc(c1Cl)NC(C(NNC(=O)N)=O)=O)Cl > (4010) N'-(aminocarbonylamino)-N-(2,5-dichlorophenyl)ethane-1,2-diamide > (4010) 7 > (4010) 4 > (4010) 2 > (4010) -2.38634753227234 > (4010) -0.824699878692627 > (4010) 3 > (4010) 5 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.9500 0.7300 0.0000 N 0 0 0 0 0 0 -2.9500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 -0.7300 0.0000 N 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -2.1100 1.2200 0.0000 C 0 0 0 0 0 0 -2.1100 2.1900 0.0000 O 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 1.2600 -0.7300 0.0000 N 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 2.1100 -2.1900 0.0000 C 0 0 0 0 0 0 2.9500 -1.7000 0.0000 O 0 0 0 0 0 0 1.2600 1.2200 0.0000 C 0 0 0 0 0 0 2.1100 0.7300 0.0000 C 0 0 0 0 0 0 2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 2.9500 -0.7300 0.0000 C 0 0 0 0 0 0 3.7900 -0.2400 0.0000 C 0 0 0 0 0 0 3.7900 0.7300 0.0000 C 0 0 0 0 0 0 2.9500 1.2200 0.0000 C 0 0 0 0 0 0 -2.1100 -1.7000 0.0000 C 0 0 0 0 0 0 -3.7900 -0.7300 0.0000 O 0 0 0 0 0 0 -3.7900 1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (4011) R960276 > (4011) C16H19N5O3 > (4011) 329.358764648438 > (4011) > (4011) 51 > (4011) C > (4011) 3 > (4011) MyriaScreenII > (4011) http://myriascreen.com/ > (4011) n1(c(n(c2c(c1=O)n(c(n2)NCCO)Cc1ccccc1)C)=O)C > (4011) 8-[(2-hydroxyethyl)amino]-1,3-dimethyl-7-benzyl-1,3,7-trihydropurine-2,6-dione > (4011) 8 > (4011) 4 > (4011) 4 > (4011) -3.56578755378723 > (4011) 0.529893338680267 > (4011) 3 > (4011) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.6800 0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 S 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.8400 -0.9700 0.0000 N 0 0 0 0 0 0 1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 2.5100 -0.9700 0.0000 C 0 0 0 0 0 0 3.3500 -0.4800 0.0000 C 0 0 0 0 0 0 3.3500 0.4800 0.0000 C 0 0 0 0 0 0 2.5100 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 0.4800 0.0000 C 0 0 0 0 0 0 2.5100 1.9400 0.0000 O 0 0 0 0 0 0 3.3500 2.4200 0.0000 C 0 0 0 0 0 0 2.5100 -1.9400 0.0000 O 0 0 0 0 0 0 1.6800 -2.4200 0.0000 C 0 0 0 0 0 0 -2.5100 -0.9700 0.0000 C 0 0 0 0 0 0 -3.3500 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3500 0.4800 0.0000 C 0 0 0 0 0 0 -2.5100 0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 15 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 16 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (4012) R962007 > (4012) C15H14N2O2S > (4012) 286.354431152344 > (4012) > (4012) 51 > (4012) D > (4012) 3 > (4012) MyriaScreenII > (4012) http://myriascreen.com/ > (4012) c12c(sc(n2)Nc2c(ccc(c2)OC)OC)cccc1 > (4012) benzothiazol-2-yl(2,5-dimethoxyphenyl)amine > (4012) 4 > (4012) 4 > (4012) 2 > (4012) -4.19756555557251 > (4012) 3.12411260604858 > (4012) 2 > (4012) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.5000 0.4800 0.0000 N 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 N 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 1.9300 0.0000 O 0 0 0 0 0 0 0.8300 0.4800 0.0000 N 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 N 0 0 0 0 0 0 1.6700 -0.9600 0.0000 S 0 0 0 0 0 0 1.6700 -1.9300 0.0000 C 0 0 0 0 0 0 1.6700 0.9600 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 3.3400 0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 -1.9300 0.0000 C 0 0 0 0 0 0 -3.3400 -0.9600 0.0000 O 0 0 0 0 0 0 -3.3400 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 3 16 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 13 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 14 15 2 0 M END > (4013) R962260 > (4013) C11H14N4O2S > (4013) 266.323913574219 > (4013) > (4013) 51 > (4013) E > (4013) 3 > (4013) MyriaScreenII > (4013) http://myriascreen.com/ > (4013) n1(c(n(c2c(c1=O)n(c(n2)SC)CC=C)C)=O)C > (4013) 1,3-dimethyl-8-methylthio-7-prop-2-enyl-1,3,7-trihydropurine-2,6-dione > (4013) 6 > (4013) 4 > (4013) 3 > (4013) -3.6832013130188 > (4013) 1.60537219047546 > (4013) 2 > (4013) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.5000 0.4800 0.0000 N 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 N 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 1.9200 0.0000 O 0 0 0 0 0 0 0.8300 0.4800 0.0000 N 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 N 0 0 0 0 0 0 1.6600 -0.9600 0.0000 Br 0 0 0 0 0 0 1.6600 0.9600 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 3.3300 0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 -1.9200 0.0000 C 0 0 0 0 0 0 -3.3300 -0.9600 0.0000 O 0 0 0 0 0 0 -3.3300 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 3 15 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 2 0 M END > (4014) R962279 > (4014) C10H11BrN4O2 > (4014) 299.127105712891 > (4014) > (4014) 51 > (4014) F > (4014) 3 > (4014) MyriaScreenII > (4014) http://myriascreen.com/ > (4014) n1(c(n(c2c(c1=O)n(c(n2)Br)CC=C)C)=O)C > (4014) 8-bromo-1,3-dimethyl-7-prop-2-enyl-1,3,7-trihydropurine-2,6-dione > (4014) 6 > (4014) 4 > (4014) 2 > (4014) -3.50182914733887 > (4014) 1.29348063468933 > (4014) 2 > (4014) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.5200 0.9700 0.0000 N 0 0 0 0 0 0 -2.5200 0.0000 0.0000 C 0 0 0 0 0 0 -1.6800 -0.4800 0.0000 N 0 0 0 0 0 0 -0.8400 0.0000 0.0000 C 0 0 0 0 0 0 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 1.4500 0.0000 C 0 0 0 0 0 0 -1.6800 2.4200 0.0000 O 0 0 0 0 0 0 0.8400 0.9700 0.0000 N 0 0 0 0 0 0 0.8400 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 N 0 0 0 0 0 0 1.6800 -0.4800 0.0000 S 0 0 0 0 0 0 1.6800 -1.4500 0.0000 C 0 0 0 0 0 0 2.5200 -1.9400 0.0000 C 0 0 0 0 0 0 3.3600 -1.4500 0.0000 C 0 0 0 0 0 0 2.5200 -2.9100 0.0000 O 0 0 0 0 0 0 1.6800 1.4500 0.0000 C 0 0 0 0 0 0 1.6800 2.4200 0.0000 C 0 0 0 0 0 0 0.8400 2.9100 0.0000 C 0 0 0 0 0 0 2.5200 2.9100 0.0000 C 0 0 0 0 0 0 -1.6800 -1.4500 0.0000 C 0 0 0 0 0 0 -3.3600 -0.4800 0.0000 O 0 0 0 0 0 0 -3.3600 1.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 16 17 1 0 17 18 2 0 17 19 1 0 M END > (4015) R962341 > (4015) C14H18N4O3S > (4015) 322.388092041016 > (4015) > (4015) 51 > (4015) G > (4015) 3 > (4015) MyriaScreenII > (4015) http://myriascreen.com/ > (4015) n1(c(n(c2c(c1=O)n(c(n2)SCC(C)=O)CC(=C)C)C)=O)C > (4015) 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-(2-oxopropylthio)-1,3,7-trihydropurine- 2,6-dione > (4015) 7 > (4015) 4 > (4015) 5 > (4015) -3.9134566783905 > (4015) 1.456946849823 > (4015) 3 > (4015) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.5200 0.9700 0.0000 N 0 0 0 0 0 0 -2.5200 0.0000 0.0000 C 0 0 0 0 0 0 -1.6800 -0.4800 0.0000 N 0 0 0 0 0 0 -0.8400 0.0000 0.0000 C 0 0 0 0 0 0 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 1.4500 0.0000 C 0 0 0 0 0 0 -1.6800 2.4200 0.0000 O 0 0 0 0 0 0 0.8400 0.9700 0.0000 N 0 0 0 0 0 0 0.8400 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 N 0 0 0 0 0 0 1.6800 -0.4800 0.0000 S 0 0 0 0 0 0 1.6800 -1.4500 0.0000 C 0 0 0 0 0 0 2.5200 -1.9400 0.0000 C 0 0 0 0 0 0 3.3600 -1.4500 0.0000 N 0 0 0 0 0 0 2.5200 -2.9100 0.0000 O 0 0 0 0 0 0 1.6800 1.4500 0.0000 C 0 0 0 0 0 0 1.6800 2.4200 0.0000 C 0 0 0 0 0 0 0.8400 2.9100 0.0000 C 0 0 0 0 0 0 2.5200 2.9100 0.0000 C 0 0 0 0 0 0 -1.6800 -1.4500 0.0000 C 0 0 0 0 0 0 -3.3600 -0.4800 0.0000 O 0 0 0 0 0 0 -3.3600 1.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 16 17 1 0 17 18 2 0 17 19 1 0 M END > (4016) R962376 > (4016) C13H17N5O3S > (4016) 323.375885009766 > (4016) > (4016) 51 > (4016) H > (4016) 3 > (4016) MyriaScreenII > (4016) http://myriascreen.com/ > (4016) n1(c(n(c2c(c1=O)n(c(n2)SCC(N)=O)CC(=C)C)C)=O)C > (4016) 2-[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-1,3,7-trihydropurin-8-ylthio ]acetamide > (4016) 8 > (4016) 4 > (4016) 5 > (4016) -3.47268462181091 > (4016) 0.676521301269531 > (4016) 3 > (4016) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -2.5000 0.4800 0.0000 N 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 N 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 1.9300 0.0000 O 0 0 0 0 0 0 0.8300 0.4800 0.0000 N 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 N 0 0 0 0 0 0 1.3300 -0.7700 0.0000 Br 0 0 0 0 0 0 1.6700 0.9600 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 2.5000 -0.4800 0.0000 O 0 0 0 0 0 0 3.3400 0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 -1.9300 0.0000 C 0 0 0 0 0 0 -3.3400 -0.9600 0.0000 O 0 0 0 0 0 0 -3.3400 0.9600 0.0000 C 0 0 0 0 0 0 0.3500 2.0400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 3 16 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > (4017) R963313 > (4017) C10H13BrN4O4 > (4017) 333.141784667969 > (4017) > (4017) 51 > (4017) A > (4017) 4 > (4017) MyriaScreenII > (4017) http://myriascreen.com/ > (4017) n1(c(n(c2c(c1=O)n(c(n2)Br)CC(=O)C)C)=O)C.O > (4017) 8-bromo-1,3-dimethyl-7-(2-oxopropyl)-1,3,7-trihydropurine-2,6-dione, hydrate > (4017) 8 > (4017) 4 > (4017) 2 > (4017) -2.59575128555298 > (4017) -1.69619524478912 > (4017) 4 > (4017) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.9400 0.7300 0.0000 N 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.7300 0.0000 N 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 2.1800 0.0000 O 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 1.2600 -0.7300 0.0000 N 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 2.1000 -2.1800 0.0000 C 0 0 0 0 0 0 2.9400 -1.7000 0.0000 N 0 0 0 0 0 0 2.9400 -0.7300 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 3.7800 -2.1800 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 -3.7800 -0.7300 0.0000 O 0 0 0 0 0 0 -3.7800 1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 18 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 M END > (4018) R963364 > (4018) C13H20N6O2 > (4018) 292.341033935547 > (4018) > (4018) 51 > (4018) B > (4018) 4 > (4018) MyriaScreenII > (4018) http://myriascreen.com/ > (4018) n1(c(n(c2c(c1=O)n(c(n2)N1CCN(CC1)C)C)C)=O)C > (4018) 1,3,7-trimethyl-8-(4-methylpiperazinyl)-1,3,7-trihydropurine-2,6-dione > (4018) 8 > (4018) 4 > (4018) 0 > (4018) -3.28515672683716 > (4018) -0.383182942867279 > (4018) 2 > (4018) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.5100 0.7300 0.0000 N 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 2.1800 0.0000 O 0 0 0 0 0 0 0.8400 0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7300 0.0000 N 0 0 0 0 0 0 1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 1.6800 -1.6900 0.0000 C 0 0 0 0 0 0 2.5100 -2.1800 0.0000 C 0 0 0 0 0 0 3.3500 -1.6900 0.0000 N 0 0 0 0 0 0 3.3500 -0.7300 0.0000 C 0 0 0 0 0 0 2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 -1.6900 0.0000 C 0 0 0 0 0 0 -3.3500 -0.7300 0.0000 O 0 0 0 0 0 0 -3.3500 1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 20 1 0 2 3 1 0 2 19 2 0 3 4 1 0 3 18 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (4019) R963380 > (4019) C12H18N6O2 > (4019) 278.314147949219 > (4019) > (4019) 51 > (4019) C > (4019) 4 > (4019) MyriaScreenII > (4019) http://myriascreen.com/ > (4019) n1(c(n(c2c(c1=O)n(c(n2)N1CCNCC1)C)C)=O)C > (4019) 1,3,7-trimethyl-8-piperazinyl-1,3,7-trihydropurine-2,6-dione > (4019) 8 > (4019) 4 > (4019) 0 > (4019) -2.99526190757751 > (4019) -0.828652203083038 > (4019) 2 > (4019) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.9200 0.4800 0.0000 N 0 0 0 0 0 0 -2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 -0.9600 0.0000 N 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 0.9600 0.0000 C 0 0 0 0 0 0 -2.0900 1.9300 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 1.2500 -0.9600 0.0000 Br 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 2.0900 0.4800 0.0000 C 0 0 0 0 0 0 2.9200 0.9600 0.0000 C 0 0 0 0 0 0 3.7600 0.4800 0.0000 C 0 0 0 0 0 0 3.7600 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 -1.9300 0.0000 C 0 0 0 0 0 0 -3.7600 -0.9600 0.0000 O 0 0 0 0 0 0 -3.7600 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 17 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (4020) R963429 > (4020) C12H17BrN4O2 > (4020) 329.196746826172 > (4020) > (4020) 51 > (4020) D > (4020) 4 > (4020) MyriaScreenII > (4020) http://myriascreen.com/ > (4020) n1(c(n(c2c(c1=O)n(c(n2)Br)CCCCC)C)=O)C > (4020) 8-bromo-1,3-dimethyl-7-pentyl-1,3,7-trihydropurine-2,6-dione > (4020) 6 > (4020) 4 > (4020) 4 > (4020) -4.0386438369751 > (4020) 2.49942231178284 > (4020) 2 > (4020) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.5200 0.7300 0.0000 N 0 0 0 0 0 0 -2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 2.1800 0.0000 O 0 0 0 0 0 0 0.8400 0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7300 0.0000 N 0 0 0 0 0 0 1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 2.5200 -2.1800 0.0000 C 0 0 0 0 0 0 3.3600 -1.7000 0.0000 C 0 0 0 0 0 0 3.3600 -0.7300 0.0000 C 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 2.5200 0.7300 0.0000 C 0 0 0 0 0 0 3.3600 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 -3.3600 -0.7300 0.0000 O 0 0 0 0 0 0 -3.3600 1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 2 0 M END > (4021) R963445 > (4021) C15H21N5O2 > (4021) 303.364227294922 > (4021) > (4021) 51 > (4021) E > (4021) 4 > (4021) MyriaScreenII > (4021) http://myriascreen.com/ > (4021) n1(c(n(c2c(c1=O)n(c(n2)N1CCCCC1)CC=C)C)=O)C > (4021) 1,3-dimethyl-8-piperidyl-7-prop-2-enyl-1,3,7-trihydropurine-2,6-dione > (4021) 7 > (4021) 4 > (4021) 2 > (4021) -4.0875997543335 > (4021) 2.06871342658997 > (4021) 2 > (4021) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.5200 0.7300 0.0000 N 0 0 0 0 0 0 -2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 2.1800 0.0000 O 0 0 0 0 0 0 0.8400 0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7300 0.0000 N 0 0 0 0 0 0 1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 2.5200 -2.1800 0.0000 C 0 0 0 0 0 0 3.3600 -1.7000 0.0000 O 0 0 0 0 0 0 3.3600 -0.7300 0.0000 C 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 2.5200 0.7300 0.0000 C 0 0 0 0 0 0 3.3600 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 -3.3600 -0.7300 0.0000 O 0 0 0 0 0 0 -3.3600 1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 2 0 M END > (4022) R963453 > (4022) C14H19N5O3 > (4022) 305.336761474609 > (4022) > (4022) 51 > (4022) F > (4022) 4 > (4022) MyriaScreenII > (4022) http://myriascreen.com/ > (4022) n1(c(n(c2c(c1=O)n(c(n2)N1CCOCC1)CC=C)C)=O)C > (4022) 1,3-dimethyl-8-morpholin-4-yl-7-prop-2-enyl-1,3,7-trihydropurine-2,6-dione > (4022) 8 > (4022) 4 > (4022) 2 > (4022) -3.54838061332703 > (4022) 0.361783444881439 > (4022) 3 > (4022) 0 $$$$ 12131116032D http://www.chemnavigator.com 32 37 0 0 0 0 0 0 0 0999 V2000 -0.1900 -1.1800 0.0000 S 0 0 0 0 0 0 -1.0100 -0.7100 0.0000 C 0 0 0 0 0 0 -1.0100 0.2400 0.0000 C 0 0 0 0 0 0 0.6300 0.2400 0.0000 N 0 0 0 0 0 0 0.6300 -0.7100 0.0000 C 0 0 0 0 0 0 1.4500 -1.1800 0.0000 N 0 0 0 0 0 0 2.2600 0.2400 0.0000 C 0 0 0 0 0 0 1.4500 0.7100 0.0000 C 0 0 0 0 0 0 1.4500 1.6500 0.0000 C 0 0 0 0 0 0 2.2600 2.1200 0.0000 C 0 0 0 0 0 0 2.2600 3.0700 0.0000 C 0 0 0 0 0 0 1.4500 3.5400 0.0000 C 0 0 0 0 0 0 0.6300 3.0700 0.0000 C 0 0 0 0 0 0 0.6300 2.1200 0.0000 C 0 0 0 0 0 0 3.2100 0.2400 0.0000 C 0 0 0 0 0 0 3.6800 -0.5800 0.0000 C 0 0 0 0 0 0 4.6200 -0.5800 0.0000 C 0 0 0 0 0 0 5.0900 0.2400 0.0000 C 0 0 0 0 0 0 4.6200 1.0500 0.0000 C 0 0 0 0 0 0 3.6800 1.0500 0.0000 C 0 0 0 0 0 0 -1.8200 0.7100 0.0000 O 0 0 0 0 0 0 -1.8200 -1.1800 0.0000 C 0 0 0 0 0 0 -3.4600 -1.1800 0.0000 C 0 0 0 0 0 0 -3.4600 -2.1200 0.0000 C 0 0 0 0 0 0 -2.6400 -2.6000 0.0000 N 0 0 0 0 0 0 -1.8200 -2.1200 0.0000 C 0 0 0 0 0 0 -1.0100 -2.6000 0.0000 O 0 0 0 0 0 0 -2.6400 -3.5400 0.0000 C 0 0 0 0 0 0 -4.2800 -2.6000 0.0000 C 0 0 0 0 0 0 -5.0900 -2.1200 0.0000 C 0 0 0 0 0 0 -5.0900 -1.1800 0.0000 C 0 0 0 0 0 0 -4.2800 -0.7100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 22 2 0 3 4 1 0 3 21 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 15 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 1 0 22 26 1 0 23 24 2 0 23 32 1 0 24 25 1 0 24 29 1 0 25 26 1 0 25 28 1 0 26 27 2 0 29 30 2 0 30 31 1 0 31 32 2 0 M END > (4023) R963534 > (4023) C26H17N3O2S > (4023) 435.506011962891 > (4023) > (4023) 51 > (4023) G > (4023) 4 > (4023) MyriaScreenII > (4023) http://myriascreen.com/ > (4023) s1\c(c(n2c1nc(c2c1ccccc1)c1ccccc1)=O)=C1/C(N(c2c1cccc2)C)=O > (4023) 2-(1-methyl-2-oxobenzo[d]azolin-3-ylidene)-5,6-diphenylimidazo[2,1-b]1,3-thiaz olidin-3-one > (4023) 5 > (4023) 3 > (4023) 0 > (4023) -6.03117370605469 > (4023) 6.41736841201782 > (4023) 2 > (4023) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.8200 0.4600 0.0000 C 0 0 0 0 0 0 -2.8200 -0.4600 0.0000 C 0 0 0 0 0 0 -2.0100 -0.9300 0.0000 N 0 0 0 0 0 0 -1.2100 -0.4600 0.0000 C 0 0 0 0 0 0 -1.2100 0.4600 0.0000 C 0 0 0 0 0 0 -0.4000 0.9300 0.0000 C 0 0 0 0 0 0 0.4000 0.4600 0.0000 S 0 0 0 0 0 0 1.2100 0.9300 0.0000 C 0 0 0 0 0 0 1.2100 1.8600 0.0000 N 0 0 0 0 0 0 -0.4000 1.8600 0.0000 C 0 0 0 0 0 0 -1.2100 2.3200 0.0000 O 0 0 0 0 0 0 2.0100 2.3200 0.0000 C 0 0 0 0 0 0 2.8200 1.8600 0.0000 C 0 0 0 0 0 0 2.8200 0.9300 0.0000 O 0 0 0 0 0 0 3.6200 0.4600 0.0000 C 0 0 0 0 0 0 4.4300 0.9300 0.0000 C 0 0 0 0 0 0 3.6200 2.3200 0.0000 C 0 0 0 0 0 0 2.0100 0.4600 0.0000 S 0 0 0 0 0 0 -0.4000 -0.9300 0.0000 O 0 0 0 0 0 0 -2.0100 -1.8600 0.0000 C 0 0 0 0 0 0 -1.2100 -2.3200 0.0000 C 0 0 0 0 0 0 -0.4000 -1.8600 0.0000 C 0 0 0 0 0 0 -3.6200 -0.9300 0.0000 C 0 0 0 0 0 0 -4.4300 -0.4600 0.0000 C 0 0 0 0 0 0 -4.4300 0.4600 0.0000 C 0 0 0 0 0 0 -3.6200 0.9300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 20 21 1 0 21 22 2 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (4024) R963763 > (4024) C19H14N2O3S2 > (4024) 382.463836669922 > (4024) > (4024) 51 > (4024) H > (4024) 4 > (4024) MyriaScreenII > (4024) http://myriascreen.com/ > (4024) c1/2c(N(C(C2=C2\SC(N(C2=O)Cc2occc2)=S)=O)CC=C)cccc1 > (4024) 3-(2-furylmethyl)-5-(2-oxo-1-prop-2-enylbenzo[d]azolin-3-ylidene)-2-thioxo-1,3 -thiazolidin-4-one > (4024) 5 > (4024) 4 > (4024) 4 > (4024) -4.8774094581604 > (4024) 3.75112295150757 > (4024) 3 > (4024) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 N 0 0 0 0 0 0 1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 1.6600 0.4800 0.0000 N 0 0 0 0 0 0 2.5000 -0.9600 0.0000 C 0 0 0 0 0 0 2.5000 -1.9200 0.0000 C 0 0 0 0 0 0 1.6600 -2.4000 0.0000 C 0 0 0 0 0 0 0.8300 -1.9200 0.0000 C 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 Cl 0 0 0 0 0 0 -0.8300 0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 0.9600 0.0000 C 0 0 0 0 0 0 -2.5000 1.9200 0.0000 C 0 0 0 0 0 0 -1.6600 2.4000 0.0000 C 0 0 0 0 0 0 -0.8300 1.9200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 9 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (4025) R965324 > (4025) C13H9ClN2 > (4025) 228.680633544922 > (4025) > (4025) 51 > (4025) A > (4025) 5 > (4025) MyriaScreenII > (4025) http://myriascreen.com/ > (4025) c1(c(n2c(n1)cccc2)Cl)c1ccccc1 > (4025) 3-chloro-2-phenyl-4-hydroimidazo[1,2-a]pyridine > (4025) 2 > (4025) 4 > (4025) 0 > (4025) -4.45471286773682 > (4025) 4.66856288909912 > (4025) 0 > (4025) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.8500 -0.2300 0.0000 C 0 0 0 0 0 0 -2.8500 -1.1800 0.0000 C 0 0 0 0 0 0 -2.0400 -1.6500 0.0000 N 0 0 0 0 0 0 -1.2200 -1.1800 0.0000 C 0 0 0 0 0 0 -1.2200 -0.2300 0.0000 C 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -0.2300 0.0000 S 0 0 0 0 0 0 1.2200 0.2300 0.0000 C 0 0 0 0 0 0 1.2200 1.1800 0.0000 N 0 0 0 0 0 0 -0.4100 1.1800 0.0000 C 0 0 0 0 0 0 -1.2200 1.6500 0.0000 O 0 0 0 0 0 0 2.0400 1.6500 0.0000 C 0 0 0 0 0 0 2.8500 1.1800 0.0000 C 0 0 0 0 0 0 3.6600 1.6500 0.0000 O 0 0 0 0 0 0 4.4800 1.1800 0.0000 C 0 0 0 0 0 0 2.0400 -0.2400 0.0000 S 0 0 0 0 0 0 -0.4100 -1.6500 0.0000 O 0 0 0 0 0 0 -3.6600 -1.6500 0.0000 C 0 0 0 0 0 0 -4.4800 -1.1800 0.0000 C 0 0 0 0 0 0 -4.4800 -0.2400 0.0000 C 0 0 0 0 0 0 -3.6600 0.2300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 1 0 4 17 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 14 15 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (4026) R967742 > (4026) C14H12N2O3S2 > (4026) 320.392974853516 > (4026) > (4026) 51 > (4026) B > (4026) 5 > (4026) MyriaScreenII > (4026) http://myriascreen.com/ > (4026) c1/2c(NC(C2=C2\SC(N(C2=O)CCOC)=S)=O)cccc1 > (4026) 3-(2-methoxyethyl)-5-(2-oxo(1H-benzo[d]azolin-3-ylidene))-2-thioxo-1,3-thiazol idin-4-one > (4026) 5 > (4026) 4 > (4026) 3 > (4026) -3.58768510818481 > (4026) 0.935062527656555 > (4026) 3 > (4026) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 1.6200 0.0000 0.0000 N 0 0 0 0 0 0 0.8100 0.4700 0.0000 C 0 0 0 0 0 0 0.8100 1.4000 0.0000 C 0 0 0 0 0 0 2.4300 1.4000 0.0000 C 0 0 0 0 0 0 2.4300 0.4700 0.0000 C 0 0 0 0 0 0 3.2400 0.0000 0.0000 O 0 0 0 0 0 0 3.2400 1.8700 0.0000 O 0 0 0 0 0 0 0.0000 1.8700 0.0000 C 0 0 0 0 0 0 0.0000 2.8100 0.0000 O 0 0 0 0 0 0 -0.9400 1.8700 0.0000 C 0 0 0 0 0 0 -1.4000 2.6800 0.0000 S 0 0 0 0 0 0 -2.3400 2.6800 0.0000 C 0 0 0 0 0 0 -2.8100 1.8700 0.0000 C 0 0 0 0 0 0 -1.4000 1.0600 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8100 0.4700 0.0000 C 0 0 0 0 0 0 -1.6200 0.0000 0.0000 C 0 0 0 0 0 0 -1.6200 -0.9400 0.0000 C 0 0 0 0 0 0 -0.8100 -1.4000 0.0000 C 0 0 0 0 0 0 0.0000 -0.9400 0.0000 C 0 0 0 0 0 0 -0.8100 -2.3400 0.0000 O 0 0 0 0 0 0 0.0000 -2.8100 0.0000 C 0 0 0 0 0 0 -2.4300 -1.4000 0.0000 O 0 0 0 0 0 0 -3.2400 -0.9400 0.0000 C 0 0 0 0 0 0 1.6200 -0.9400 0.0000 C 0 0 0 0 0 0 2.4300 -1.4000 0.0000 S 0 0 0 0 0 0 2.4400 -2.3400 0.0000 C 0 0 0 0 0 0 1.6300 -2.8100 0.0000 N 0 0 0 0 0 0 0.8100 -1.4100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 25 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 2 0 8 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 23 1 0 19 20 2 0 19 21 1 0 21 22 1 0 23 24 1 0 25 26 1 0 25 29 2 0 26 27 1 0 27 28 2 0 28 29 1 0 M END > (4027) R968544 > (4027) C19H15N3O5S2 > (4027) 429.477325439453 > (4027) > (4027) 51 > (4027) C > (4027) 5 > (4027) MyriaScreenII > (4027) http://myriascreen.com/ > (4027) N1(C(C(=C(C1=O)O)C(=O)c1sccc1)c1ccc(c(c1)OC)OC)c1scnn1 > (4027) 5-(3,4-dimethoxyphenyl)-3-hydroxy-1-(1,3,4-thiadiazol-2-yl)-4-(2-thienylcarbon yl)-3-pyrrolin-2-one > (4027) 8 > (4027) 4 > (4027) 6 > (4027) -4.21759033203125 > (4027) 1.46418619155884 > (4027) 5 > (4027) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 1.6200 0.0000 0.0000 N 0 0 0 0 0 0 0.8100 0.4700 0.0000 C 0 0 0 0 0 0 0.8100 1.4000 0.0000 C 0 0 0 0 0 0 2.4300 1.4000 0.0000 C 0 0 0 0 0 0 2.4300 0.4700 0.0000 C 0 0 0 0 0 0 3.2400 0.0000 0.0000 O 0 0 0 0 0 0 3.2400 1.8700 0.0000 O 0 0 0 0 0 0 0.0000 1.8700 0.0000 C 0 0 0 0 0 0 0.0000 2.8100 0.0000 O 0 0 0 0 0 0 -0.9400 1.8700 0.0000 C 0 0 0 0 0 0 -1.4000 2.6800 0.0000 C 0 0 0 0 0 0 -2.8100 1.8700 0.0000 C 0 0 0 0 0 0 -2.3400 1.0600 0.0000 C 0 0 0 0 0 0 -1.4000 1.0600 0.0000 S 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8100 0.4700 0.0000 C 0 0 0 0 0 0 -1.6200 0.0000 0.0000 C 0 0 0 0 0 0 -1.6200 -0.9400 0.0000 C 0 0 0 0 0 0 -0.8100 -1.4000 0.0000 C 0 0 0 0 0 0 0.0000 -0.9400 0.0000 C 0 0 0 0 0 0 -2.4300 -1.4000 0.0000 C 0 0 0 0 0 0 -3.2400 -0.9400 0.0000 C 0 0 0 0 0 0 -2.4300 -2.3400 0.0000 C 0 0 0 0 0 0 -2.4300 -0.4700 0.0000 C 0 0 0 0 0 0 1.6200 -0.9400 0.0000 C 0 0 0 0 0 0 2.4300 -1.4000 0.0000 S 0 0 0 0 0 0 2.4400 -2.3400 0.0000 C 0 0 0 0 0 0 1.6300 -2.8100 0.0000 N 0 0 0 0 0 0 0.8100 -1.4100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 25 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 2 0 8 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 21 23 1 0 21 24 1 0 25 26 1 0 25 29 2 0 26 27 1 0 27 28 2 0 28 29 1 0 M END > (4028) R968765 > (4028) C21H19N3O3S2 > (4028) 425.532287597656 > (4028) > (4028) 51 > (4028) D > (4028) 5 > (4028) MyriaScreenII > (4028) http://myriascreen.com/ > (4028) N1(C(C(=C(C1=O)O)C(=O)c1cccs1)c1ccc(cc1)C(C)(C)C)c1scnn1 > (4028) 5-[4-(tert-butyl)phenyl]-3-hydroxy-1-(1,3,4-thiadiazol-2-yl)-4-(2-thienylcarbo nyl)-3-pyrrolin-2-one > (4028) 6 > (4028) 4 > (4028) 3 > (4028) -5.03256559371948 > (4028) 3.82629704475403 > (4028) 3 > (4028) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 1.9200 0.0000 0.0000 N 0 0 0 0 0 0 1.0900 0.4800 0.0000 C 0 0 0 0 0 0 1.0900 1.4400 0.0000 C 0 0 0 0 0 0 2.7400 1.4400 0.0000 C 0 0 0 0 0 0 2.7400 0.4800 0.0000 C 0 0 0 0 0 0 3.5700 0.0000 0.0000 O 0 0 0 0 0 0 3.5700 1.9200 0.0000 O 0 0 0 0 0 0 0.2600 1.9200 0.0000 C 0 0 0 0 0 0 0.2600 2.8700 0.0000 O 0 0 0 0 0 0 -0.7000 1.9200 0.0000 C 0 0 0 0 0 0 -1.1800 2.7400 0.0000 C 0 0 0 0 0 0 -2.1400 2.7400 0.0000 C 0 0 0 0 0 0 -2.6200 1.9200 0.0000 C 0 0 0 0 0 0 -2.1400 1.0900 0.0000 C 0 0 0 0 0 0 -1.1800 1.0900 0.0000 C 0 0 0 0 0 0 -3.5700 1.9200 0.0000 F 0 0 0 0 0 0 0.2600 0.0000 0.0000 C 0 0 0 0 0 0 -0.5700 0.4800 0.0000 C 0 0 0 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 0 0 0 -1.4000 -0.9600 0.0000 C 0 0 0 0 0 0 -0.5700 -1.4400 0.0000 C 0 0 0 0 0 0 0.2600 -0.9600 0.0000 C 0 0 0 0 0 0 -0.5700 -2.3900 0.0000 O 0 0 0 0 0 0 0.2600 -2.8700 0.0000 C 0 0 0 0 0 0 -2.2300 -1.4400 0.0000 O 0 0 0 0 0 0 1.9200 -0.9600 0.0000 C 0 0 0 0 0 0 2.7500 -1.4300 0.0000 S 0 0 0 0 0 0 2.7500 -2.3900 0.0000 C 0 0 0 0 0 0 1.9200 -2.8700 0.0000 N 0 0 0 0 0 0 1.0900 -1.4400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 26 1 0 2 3 1 0 2 17 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 2 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 25 1 0 21 22 2 0 21 23 1 0 23 24 1 0 26 27 1 0 26 30 2 0 27 28 1 0 28 29 2 0 29 30 1 0 M END > (4029) R968803 > (4029) C20H14FN3O5S > (4029) 427.412780761719 > (4029) > (4029) 51 > (4029) E > (4029) 5 > (4029) MyriaScreenII > (4029) http://myriascreen.com/ > (4029) N1(C(C(=C(C1=O)O)C(=O)c1ccc(cc1)F)c1ccc(c(c1)OC)O)c1scnn1 > (4029) 4-[(4-fluorophenyl)carbonyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-(1,3,4- thiadiazol-2-yl)-3-pyrrolin-2-one > (4029) 8 > (4029) 4 > (4029) 5 > (4029) -4.18615818023682 > (4029) 1.70233762264252 > (4029) 5 > (4029) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 1.9200 0.0000 0.0000 N 0 0 0 0 0 0 1.0900 0.4800 0.0000 C 0 0 0 0 0 0 1.0900 1.4400 0.0000 C 0 0 0 0 0 0 2.7400 1.4400 0.0000 C 0 0 0 0 0 0 2.7400 0.4800 0.0000 C 0 0 0 0 0 0 3.5700 0.0000 0.0000 O 0 0 0 0 0 0 3.5700 1.9200 0.0000 O 0 0 0 0 0 0 0.2600 1.9200 0.0000 C 0 0 0 0 0 0 0.2600 2.8700 0.0000 O 0 0 0 0 0 0 -0.7000 1.9200 0.0000 C 0 0 0 0 0 0 -1.1800 2.7400 0.0000 C 0 0 0 0 0 0 -2.1400 2.7400 0.0000 C 0 0 0 0 0 0 -2.6200 1.9200 0.0000 C 0 0 0 0 0 0 -2.1400 1.0900 0.0000 C 0 0 0 0 0 0 -1.1800 1.0900 0.0000 C 0 0 0 0 0 0 -3.5700 1.9200 0.0000 C 0 0 0 0 0 0 0.2600 0.0000 0.0000 C 0 0 0 0 0 0 -0.5700 0.4800 0.0000 C 0 0 0 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 0 0 0 -1.4000 -0.9600 0.0000 C 0 0 0 0 0 0 -0.5700 -1.4400 0.0000 C 0 0 0 0 0 0 0.2600 -0.9600 0.0000 C 0 0 0 0 0 0 -2.2300 -1.4400 0.0000 C 0 0 0 0 0 0 -3.0600 -0.9600 0.0000 C 0 0 0 0 0 0 -2.2300 -2.3900 0.0000 C 0 0 0 0 0 0 1.9200 -0.9600 0.0000 C 0 0 0 0 0 0 2.7500 -1.4300 0.0000 S 0 0 0 0 0 0 2.7500 -2.3900 0.0000 C 0 0 0 0 0 0 1.9200 -2.8700 0.0000 N 0 0 0 0 0 0 1.0900 -1.4400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 26 1 0 2 3 1 0 2 17 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 2 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 23 25 1 0 26 27 1 0 26 30 2 0 27 28 1 0 28 29 2 0 29 30 1 0 M END > (4030) R968897 > (4030) C23H21N3O3S > (4030) 419.504150390625 > (4030) > (4030) 51 > (4030) F > (4030) 5 > (4030) MyriaScreenII > (4030) http://myriascreen.com/ > (4030) N1(C(C(=C(C1=O)O)C(=O)c1ccc(cc1)C)c1ccc(cc1)C(C)C)c1scnn1 > (4030) 3-hydroxy-5-[4-(methylethyl)phenyl]-4-[(4-methylphenyl)carbonyl]-1-(1,3,4-thia diazol-2-yl)-3-pyrrolin-2-one > (4030) 6 > (4030) 4 > (4030) 2 > (4030) -5.20003795623779 > (4030) 4.27085590362549 > (4030) 3 > (4030) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 1.9200 0.0000 0.0000 N 0 0 0 0 0 0 1.0900 0.4800 0.0000 C 0 0 0 0 0 0 1.0900 1.4400 0.0000 C 0 0 0 0 0 0 2.7500 1.4400 0.0000 C 0 0 0 0 0 0 2.7400 0.4800 0.0000 C 0 0 0 0 0 0 3.5700 0.0000 0.0000 O 0 0 0 0 0 0 3.5800 1.9200 0.0000 O 0 0 0 0 0 0 0.2600 1.9200 0.0000 C 0 0 0 0 0 0 0.2600 2.8800 0.0000 O 0 0 0 0 0 0 -0.7000 1.9200 0.0000 C 0 0 0 0 0 0 -1.1800 2.7500 0.0000 C 0 0 0 0 0 0 -2.1400 2.7500 0.0000 C 0 0 0 0 0 0 -2.6200 1.9200 0.0000 C 0 0 0 0 0 0 -2.1400 1.0900 0.0000 C 0 0 0 0 0 0 -1.1800 1.0900 0.0000 C 0 0 0 0 0 0 -3.5800 1.9200 0.0000 F 0 0 0 0 0 0 0.2600 0.0000 0.0000 C 0 0 0 0 0 0 -0.5700 0.4800 0.0000 C 0 0 0 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 0 0 0 -1.4000 -0.9600 0.0000 C 0 0 0 0 0 0 -0.5700 -1.4400 0.0000 C 0 0 0 0 0 0 0.2600 -0.9600 0.0000 C 0 0 0 0 0 0 -2.2300 -1.4400 0.0000 C 0 0 0 0 0 0 -3.0600 -0.9600 0.0000 C 0 0 0 0 0 0 -2.2300 -2.4000 0.0000 C 0 0 0 0 0 0 -2.2300 -0.4800 0.0000 C 0 0 0 0 0 0 1.9200 -0.9600 0.0000 C 0 0 0 0 0 0 2.7500 -1.4400 0.0000 S 0 0 0 0 0 0 2.7500 -2.3900 0.0000 C 0 0 0 0 0 0 1.9300 -2.8800 0.0000 N 0 0 0 0 0 0 1.0900 -1.4400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 27 1 0 2 3 1 0 2 17 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 2 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 23 25 1 0 23 26 1 0 27 28 1 0 27 31 2 0 28 29 1 0 29 30 2 0 30 31 1 0 M END > (4031) R968935 > (4031) C23H20FN3O3S > (4031) 437.49462890625 > (4031) > (4031) 51 > (4031) G > (4031) 5 > (4031) MyriaScreenII > (4031) http://myriascreen.com/ > (4031) N1(C(C(=C(C1=O)O)C(=O)c1ccc(cc1)F)c1ccc(cc1)C(C)(C)C)c1scnn1 > (4031) 5-[4-(tert-butyl)phenyl]-4-[(4-fluorophenyl)carbonyl]-3-hydroxy-1-(1,3,4-thiad iazol-2-yl)-3-pyrrolin-2-one > (4031) 6 > (4031) 4 > (4031) 2 > (4031) -5.1871018409729 > (4031) 4.18579387664795 > (4031) 3 > (4031) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 1.3900 0.0000 0.0000 N 0 0 0 0 0 0 0.5900 0.4600 0.0000 C 0 0 0 0 0 0 0.5900 1.3900 0.0000 C 0 0 0 0 0 0 2.2000 1.3900 0.0000 C 0 0 0 0 0 0 2.1900 0.4600 0.0000 C 0 0 0 0 0 0 3.0000 0.0000 0.0000 O 0 0 0 0 0 0 3.0100 1.8600 0.0000 O 0 0 0 0 0 0 -0.2200 1.8600 0.0000 C 0 0 0 0 0 0 -0.2200 2.7900 0.0000 O 0 0 0 0 0 0 -1.1500 1.8600 0.0000 C 0 0 0 0 0 0 -1.6100 2.6600 0.0000 C 0 0 0 0 0 0 -3.0100 1.8600 0.0000 C 0 0 0 0 0 0 -2.5400 1.0500 0.0000 C 0 0 0 0 0 0 -1.6100 1.0500 0.0000 S 0 0 0 0 0 0 -0.2200 0.0000 0.0000 C 0 0 0 0 0 0 -1.0200 0.4600 0.0000 C 0 0 0 0 0 0 -1.8300 0.0000 0.0000 C 0 0 0 0 0 0 -1.8300 -0.9300 0.0000 C 0 0 0 0 0 0 -1.0200 -1.3900 0.0000 C 0 0 0 0 0 0 -0.2200 -0.9300 0.0000 C 0 0 0 0 0 0 -2.6300 -1.3900 0.0000 F 0 0 0 0 0 0 1.4000 -0.9300 0.0000 C 0 0 0 0 0 0 0.5900 -1.3900 0.0000 S 0 0 0 0 0 0 0.5900 -2.3200 0.0000 C 0 0 0 0 0 0 1.4000 -2.7900 0.0000 N 0 0 0 0 0 0 2.2000 -1.3900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 22 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 2 0 8 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 22 23 1 0 22 26 2 0 23 24 1 0 24 25 2 0 25 26 1 0 M END > (4032) R969001 > (4032) C17H10FN3O3S2 > (4032) 387.415222167969 > (4032) > (4032) 51 > (4032) H > (4032) 5 > (4032) MyriaScreenII > (4032) http://myriascreen.com/ > (4032) N1(C(C(=C(C1=O)O)C(=O)c1cccs1)c1ccc(cc1)F)c1scnn1 > (4032) 5-(4-fluorophenyl)-3-hydroxy-1-(1,3,4-thiadiazol-2-yl)-4-(2-thienylcarbonyl)-3 -pyrrolin-2-one > (4032) 6 > (4032) 4 > (4032) 3 > (4032) -4.13563442230225 > (4032) 1.88358235359192 > (4032) 3 > (4032) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.0300 -0.4700 0.0000 S 0 0 0 0 0 0 -2.8500 0.0000 0.0000 C 0 0 0 0 0 0 -2.8500 0.9400 0.0000 C 0 0 0 0 0 0 -1.2200 0.9400 0.0000 C 0 0 0 0 0 0 -1.2200 0.0000 0.0000 C 0 0 0 0 0 0 -0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 0.4000 0.0000 0.0000 N 0 0 0 0 0 0 1.2200 -0.4700 0.0000 N 0 0 0 0 0 0 2.0300 0.0000 0.0000 C 0 0 0 0 0 0 2.0300 0.9400 0.0000 O 0 0 0 0 0 0 2.8500 -0.4700 0.0000 C 0 0 0 0 0 0 2.8500 -1.4100 0.0000 C 0 0 0 0 0 0 4.4800 -1.4100 0.0000 C 0 0 0 0 0 0 4.4800 -0.4700 0.0000 C 0 0 0 0 0 0 3.6600 0.0000 0.0000 S 0 0 0 0 0 0 -0.4100 -1.4100 0.0000 O 0 0 0 0 0 0 -0.4000 1.4100 0.0000 Cl 0 0 0 0 0 0 -3.6600 1.4100 0.0000 C 0 0 0 0 0 0 -4.4800 0.9400 0.0000 C 0 0 0 0 0 0 -4.4800 0.0000 0.0000 C 0 0 0 0 0 0 -3.6600 -0.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 21 1 0 3 4 1 0 3 18 1 0 4 5 2 0 4 17 1 0 5 6 1 0 6 7 1 0 6 16 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 14 15 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (4033) R969095 > (4033) C14H9ClN2O2S2 > (4033) 336.822448730469 > (4033) > (4033) 51 > (4033) A > (4033) 6 > (4033) MyriaScreenII > (4033) http://myriascreen.com/ > (4033) s1c2c(c(c1C(NNC(=O)c1cccs1)=O)Cl)cccc2 > (4033) (3-chlorobenzo[b]thiophen-2-yl)-N-(2-thienylcarbonylamino)carboxamide > (4033) 4 > (4033) 4 > (4033) 3 > (4033) -4.1189980506897 > (4033) 2.98598694801331 > (4033) 2 > (4033) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.9100 0.4800 0.0000 N 0 0 0 0 0 0 -2.9100 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 N 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 1.9200 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 2.0800 0.4800 0.0000 C 0 0 0 0 0 0 2.9100 0.9600 0.0000 C 0 0 0 0 0 0 3.7400 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 -1.9200 0.0000 C 0 0 0 0 0 0 -3.7400 -0.9600 0.0000 O 0 0 0 0 0 0 -3.7400 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 3 15 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 13 14 1 0 M END > (4034) R970093 > (4034) C11H14N4O2 > (4034) 234.257919311523 > (4034) > (4034) 51 > (4034) B > (4034) 6 > (4034) MyriaScreenII > (4034) http://myriascreen.com/ > (4034) n1(c(n(c2c(c1=O)n(cn2)C\C=C\C)C)=O)C > (4034) 7-((2E)but-2-enyl)-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione > (4034) 6 > (4034) 4 > (4034) 2 > (4034) -3.44857859611511 > (4034) 1.20697140693665 > (4034) 2 > (4034) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.5000 0.4800 0.0000 N 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 N 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 1.9300 0.0000 O 0 0 0 0 0 0 0.8300 0.4800 0.0000 N 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 N 0 0 0 0 0 0 1.6700 -0.9600 0.0000 S 0 0 0 0 0 0 1.6700 0.9600 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 3.3400 0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 -1.9300 0.0000 C 0 0 0 0 0 0 -3.3400 -0.9600 0.0000 O 0 0 0 0 0 0 -3.3400 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 3 16 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 1 0 13 15 2 0 M END > (4035) R970166 > (4035) C11H14N4O2S > (4035) 266.323913574219 > (4035) > (4035) 51 > (4035) C > (4035) 6 > (4035) MyriaScreenII > (4035) http://myriascreen.com/ > (4035) n1(c(n(c2c(c1=O)n(c(n2)S)CC(C)=C)C)=O)C > (4035) 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-sulfanyl-1,3,7-trihydropurine-2,6-dione > (4035) 6 > (4035) 4 > (4035) 3 > (4035) -3.5694625377655 > (4035) 1.31314384937286 > (4035) 2 > (4035) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.5200 0.4800 0.0000 N 0 0 0 0 0 0 -2.5200 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 N 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 1.9400 0.0000 O 0 0 0 0 0 0 0.8400 0.4800 0.0000 N 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 N 0 0 0 0 0 0 1.6800 -0.9700 0.0000 N 0 0 0 0 0 0 1.6800 -1.9400 0.0000 C 0 0 0 0 0 0 2.5200 -2.4300 0.0000 C 0 0 0 0 0 0 3.3600 -1.9400 0.0000 O 0 0 0 0 0 0 3.3600 -0.9700 0.0000 C 0 0 0 0 0 0 2.5200 -0.4800 0.0000 C 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 1.9400 0.0000 C 0 0 0 0 0 0 0.8400 2.4300 0.0000 C 0 0 0 0 0 0 2.5300 2.4300 0.0000 C 0 0 0 0 0 0 -1.6800 -1.9500 0.0000 C 0 0 0 0 0 0 -3.3600 -0.9700 0.0000 O 0 0 0 0 0 0 -3.3600 0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 1 0 2 22 2 0 3 4 1 0 3 21 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 1 0 18 20 2 0 M END > (4036) R970417 > (4036) C15H21N5O3 > (4036) 319.363647460938 > (4036) > (4036) 51 > (4036) D > (4036) 6 > (4036) MyriaScreenII > (4036) http://myriascreen.com/ > (4036) n1(c(n(c2c(c1=O)n(c(n2)N1CCOCC1)CC(C)=C)C)=O)C > (4036) 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-morpholin-4-yl-1,3,7-trihydropurine-2,6 -dione > (4036) 8 > (4036) 4 > (4036) 2 > (4036) -3.78517603874207 > (4036) 0.880575597286224 > (4036) 3 > (4036) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.2000 -0.3300 0.0000 O 0 0 0 0 0 0 -1.0400 0.1600 0.0000 C 0 0 0 0 0 0 -1.0400 1.1300 0.0000 N 0 0 0 0 0 0 0.6400 1.1300 0.0000 N 0 0 0 0 0 0 0.6300 0.1600 0.0000 C 0 0 0 0 0 0 1.4700 -0.3300 0.0000 N 0 0 0 0 0 0 2.3100 0.1500 0.0000 C 0 0 0 0 0 0 3.1100 -0.3900 0.0000 N 0 0 0 0 0 0 4.0400 -0.1100 0.0000 C 0 0 0 0 0 0 4.3900 0.8000 0.0000 C 0 0 0 0 0 0 3.9100 1.6300 0.0000 C 0 0 0 0 0 0 2.9500 1.7800 0.0000 C 0 0 0 0 0 0 2.2400 1.1200 0.0000 C 0 0 0 0 0 0 -1.8700 -0.3300 0.0000 C 0 0 0 0 0 0 -2.7100 0.1600 0.0000 C 0 0 0 0 0 0 -3.5500 -0.3300 0.0000 C 0 0 0 0 0 0 -3.5500 -1.2900 0.0000 C 0 0 0 0 0 0 -2.7100 -1.7800 0.0000 C 0 0 0 0 0 0 -1.8700 -1.2900 0.0000 C 0 0 0 0 0 0 -4.3900 -1.7800 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (4037) R972002 > (4037) C14H15FN4O > (4037) 274.2978515625 > (4037) > (4037) 51 > (4037) E > (4037) 6 > (4037) MyriaScreenII > (4037) http://myriascreen.com/ > (4037) o1c(nnc1NC1=NCCCCC1)c1ccc(cc1)F > (4037) 2,3-dihydro-4H,5H,6H-azepin-7-yl[5-(4-fluorophenyl)(1,3,4-oxadiazol-2-yl)]amin e > (4037) 5 > (4037) 4 > (4037) 0 > (4037) -4.2112340927124 > (4037) 3.64720988273621 > (4037) 1 > (4037) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 O 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 2.2500 0.0000 O 0 0 0 0 0 0 0.8700 1.2500 0.0000 O 0 0 0 0 0 0 0.8700 2.2500 0.0000 C 0 0 0 0 0 0 0.0000 2.7500 0.0000 C 0 0 0 0 0 0 0.0000 3.7500 0.0000 C 0 0 0 0 0 0 0.8700 4.2500 0.0000 C 0 0 0 0 0 0 1.7300 3.7500 0.0000 C 0 0 0 0 0 0 1.7300 2.7500 0.0000 C 0 0 0 0 0 0 0.8700 5.2500 0.0000 C 0 0 0 0 0 0 0.0000 5.7500 0.0000 C 0 0 0 0 0 0 -0.8700 5.2500 0.0000 C 0 0 0 0 0 0 -0.8700 4.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 18 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (4038) R979899 > (4038) C20H14O4 > (4038) 318.328765869141 > (4038) > (4038) 51 > (4038) F > (4038) 6 > (4038) MyriaScreenII > (4038) http://myriascreen.com/ > (4038) c12c(oc(c(c1=O)Oc1cc3c(cc1)cccc3)C)cc(cc2)O > (4038) 7-hydroxy-2-methyl-3-(2-naphthyloxy)chromen-4-one > (4038) 4 > (4038) 4 > (4038) 3 > (4038) -4.44555234909058 > (4038) 3.61655616760254 > (4038) 4 > (4038) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 O 0 0 0 0 0 0 1.7300 0.5000 0.0000 O 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.5000 0.0000 F 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 O 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 M END > (4039) R979929 > (4039) C16H11FO4 > (4039) 286.259338378906 > (4039) > (4039) 51 > (4039) G > (4039) 6 > (4039) MyriaScreenII > (4039) http://myriascreen.com/ > (4039) c12c(occ(c1=O)Oc1ccccc1F)cc(cc2)OC > (4039) 3-(2-fluorophenoxy)-7-methoxychromen-4-one > (4039) 4 > (4039) 4 > (4039) 3 > (4039) -3.97404527664185 > (4039) 2.66869378089905 > (4039) 4 > (4039) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 N 0 0 0 0 0 0 0.0000 -1.7000 0.0000 N 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 O 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 3.3600 -1.7000 0.0000 C 0 0 0 0 0 0 4.2000 -1.2100 0.0000 C 0 0 0 0 0 0 4.2000 -0.2400 0.0000 C 0 0 0 0 0 0 3.3600 0.2400 0.0000 C 0 0 0 0 0 0 5.0400 -1.7000 0.0000 Cl 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 1.7000 0.0000 C 0 0 0 0 0 0 -3.3600 1.2100 0.0000 C 0 0 0 0 0 0 -3.3600 0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 -4.2000 1.7000 0.0000 O 0 0 0 0 0 0 -5.0400 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 1.7000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 19 1 0 15 16 1 0 15 22 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 M END > (4040) R980072 > (4040) C16H13ClN2O3 > (4040) 316.743591308594 > (4040) > (4040) 51 > (4040) H > (4040) 6 > (4040) MyriaScreenII > (4040) http://myriascreen.com/ > (4040) c1(n[nH]cc1Oc1ccc(cc1)Cl)c1c(cc(cc1)OC)O > (4040) 2-[4-(4-chlorophenoxy)pyrazol-3-yl]-5-methoxyphenol > (4040) 5 > (4040) 4 > (4040) 4 > (4040) -4.23012542724609 > (4040) 3.74667406082153 > (4040) 3 > (4040) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.9800 0.4000 0.0000 C 0 0 0 0 0 0 -1.9800 0.4900 0.0000 C 0 0 0 0 0 0 -2.1400 1.4900 0.0000 C 0 0 0 0 0 0 -1.2700 2.0000 0.0000 C 0 0 0 0 0 0 -0.9500 2.9600 0.0000 C 0 0 0 0 0 0 -0.5100 1.2900 0.0000 S 0 0 0 0 0 0 -3.0100 2.0000 0.0000 C 0 0 0 0 0 0 -2.6900 3.0500 0.0000 C 0 0 0 0 0 0 -2.6400 -0.1300 0.0000 C 0 0 0 0 0 0 -3.5200 0.2900 0.0000 N 0 0 0 0 0 0 -2.3900 -1.1400 0.0000 O 0 0 0 0 0 0 -0.4700 -0.4700 0.0000 N 0 0 0 0 0 0 0.5300 -0.4700 0.0000 C 0 0 0 0 0 0 1.0400 -1.3200 0.0000 C 0 0 0 0 0 0 2.0300 -1.3200 0.0000 C 0 0 0 0 0 0 2.5300 -2.1500 0.0000 C 0 0 0 0 0 0 2.0300 -3.0200 0.0000 C 0 0 0 0 0 0 1.0500 -3.0500 0.0000 C 0 0 0 0 0 0 0.5600 -2.1700 0.0000 C 0 0 0 0 0 0 2.5400 -0.4900 0.0000 O 0 0 0 0 0 0 3.5200 -0.5000 0.0000 C 0 0 0 0 0 0 1.0100 0.4100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 6 1 0 7 8 1 0 9 10 1 0 9 11 2 0 12 13 1 0 13 14 1 0 13 22 2 0 14 15 1 0 14 19 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 1 0 M END > (4041) ST089223 > (4041) C16H18N2O3S > (4041) 318.396606445313 > (4041) FREE > (4041) 51 > (4041) A > (4041) 7 > (4041) MyriaScreenII > (4041) http://myriascreen.com/ > (4041) c1(c(c(CC)c(s1)C)C(=O)N)NC(c1c(OC)cccc1)=O > (4041) 4-ethyl-2-[(2-methoxyphenyl)carbonylamino]-5-methylthiophene-3-carboxamide > (4041) 5 > (4041) 4 > (4041) 4 > (4041) -4.09196281433105 > (4041) 3.02996873855591 > (4041) 3 > (4041) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.2500 -1.0800 0.0000 C 0 0 0 0 0 0 0.3100 -1.8500 0.0000 C 0 0 0 0 0 0 1.2800 -1.8500 0.0000 N 0 0 0 0 0 0 -0.2500 -2.6500 0.0000 S 0 0 0 0 0 0 -1.1700 -2.3400 0.0000 C 0 0 0 0 0 0 -1.1700 -1.3700 0.0000 C 0 0 0 0 0 0 -1.9900 -0.8800 0.0000 C 0 0 0 0 0 0 -2.8200 -2.3400 0.0000 C 0 0 0 0 0 0 -1.9900 -2.8200 0.0000 C 0 0 0 0 0 0 0.0600 -0.1100 0.0000 C 0 0 0 0 0 0 -0.6000 0.6000 0.0000 O 0 0 0 0 0 0 1.0000 0.0900 0.0000 N 0 0 0 0 0 0 1.3100 1.0000 0.0000 C 0 0 0 0 0 0 2.2500 1.2000 0.0000 C 0 0 0 0 0 0 2.5700 2.1100 0.0000 C 0 0 0 0 0 0 1.9100 2.8200 0.0000 C 0 0 0 0 0 0 0.9700 2.5900 0.0000 C 0 0 0 0 0 0 0.6600 1.7100 0.0000 C 0 0 0 0 0 0 2.8200 0.4000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (4042) ST089224 > (4042) C15H16N2OS > (4042) 272.370910644531 > (4042) FREE > (4042) 51 > (4042) B > (4042) 7 > (4042) MyriaScreenII > (4042) http://myriascreen.com/ > (4042) c1(c(sc2c1CCC2)N)C(Nc1c(C)cccc1)=O > (4042) (2-amino(4,5,6-trihydrocyclopenta[1,2-b]thiophen-3-yl))-N-(2-methylphenyl)carb oxamide > (4042) 3 > (4042) 4 > (4042) 1 > (4042) -4.18956661224365 > (4042) 3.7686595916748 > (4042) 1 > (4042) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 0.7900 0.7800 0.0000 C 0 0 0 0 0 0 0.7900 1.8000 0.0000 O 0 0 0 0 0 0 -0.0800 0.3100 0.0000 N 0 0 0 0 0 0 -0.9100 0.8300 0.0000 C 0 0 0 0 0 0 -1.8000 0.3900 0.0000 C 0 0 0 0 0 0 -1.9200 -0.5700 0.0000 C 0 0 0 0 0 0 -2.9100 -0.7900 0.0000 C 0 0 0 0 0 0 -3.4000 0.0900 0.0000 C 0 0 0 0 0 0 -2.7000 0.8300 0.0000 S 0 0 0 0 0 0 1.6800 -0.7500 0.0000 C 0 0 0 0 0 0 2.5400 -1.2600 0.0000 C 0 0 0 0 0 0 3.4000 -0.7500 0.0000 C 0 0 0 0 0 0 3.4000 0.2400 0.0000 C 0 0 0 0 0 0 2.5400 0.7500 0.0000 C 0 0 0 0 0 0 2.5400 1.7500 0.0000 O 0 0 0 0 0 0 3.3900 2.2300 0.0000 C 0 0 0 0 0 0 0.8200 -1.2400 0.0000 O 0 0 0 0 0 0 0.8200 -2.2300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 15 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 18 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 18 19 1 0 M END > (4043) ST089231 > (4043) C14H15NO3S > (4043) 277.344055175781 > (4043) FREE > (4043) 51 > (4043) C > (4043) 7 > (4043) MyriaScreenII > (4043) http://myriascreen.com/ > (4043) c1(C(NCc2sccc2)=O)c(OC)cccc1OC > (4043) (2,6-dimethoxyphenyl)-N-(2-thienylmethyl)carboxamide > (4043) 4 > (4043) 4 > (4043) 4 > (4043) -4.10072946548462 > (4043) 3.16073393821716 > (4043) 3 > (4043) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -0.8500 0.0100 0.0000 C 0 0 0 0 0 0 -0.8500 -0.9900 0.0000 C 0 0 0 0 0 0 0.0100 -1.4900 0.0000 C 0 0 0 0 0 0 0.8800 -0.9900 0.0000 C 0 0 0 0 0 0 0.8700 0.0100 0.0000 C 0 0 0 0 0 0 0.0100 0.5100 0.0000 C 0 0 0 0 0 0 1.7500 0.5200 0.0000 C 0 0 0 0 0 0 1.7400 1.5200 0.0000 O 0 0 0 0 0 0 0.8800 2.0200 0.0000 C 0 0 0 0 0 0 0.8700 3.0200 0.0000 C 0 0 0 0 0 0 2.6100 0.0200 0.0000 O 0 0 0 0 0 0 -1.7200 -1.5100 0.0000 N 0 0 0 0 0 0 -1.7100 -2.5100 0.0000 C 0 0 0 0 0 0 -2.5700 -3.0300 0.0000 C 0 0 0 0 0 0 -3.4400 -2.5300 0.0000 C 0 0 0 0 0 0 -2.5700 -4.0200 0.0000 C 0 0 0 0 0 0 -0.8500 -3.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 14 16 1 0 M END > (4044) ST089297 > (4044) C13H17NO3 > (4044) 235.282913208008 > (4044) > (4044) 51 > (4044) D > (4044) 7 > (4044) MyriaScreenII > (4044) http://myriascreen.com/ > (4044) c1cc(ccc1NC(C(C)C)=O)C(OCC)=O > (4044) ethyl 4-(2-methylpropanoylamino)benzoate > (4044) 4 > (4044) 4 > (4044) 3 > (4044) -4.12490320205688 > (4044) 3.89373445510864 > (4044) 3 > (4044) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.4300 -2.2300 0.0000 C 0 0 0 0 0 0 -1.4200 -2.2100 0.0000 N 0 0 0 0 0 0 -0.4400 -2.1900 0.0000 C 0 0 0 0 0 0 0.0800 -3.0400 0.0000 O 0 0 0 0 0 0 0.0400 -1.3100 0.0000 C 0 0 0 0 0 0 1.0300 -1.3000 0.0000 O 0 0 0 0 0 0 1.5200 -0.4300 0.0000 C 0 0 0 0 0 0 2.5300 -0.4100 0.0000 C 0 0 0 0 0 0 3.0100 0.4600 0.0000 C 0 0 0 0 0 0 2.4900 1.3200 0.0000 C 0 0 0 0 0 0 1.5000 1.3100 0.0000 C 0 0 0 0 0 0 1.0100 0.4400 0.0000 C 0 0 0 0 0 0 2.9800 2.1900 0.0000 C 0 0 0 0 0 0 2.4700 3.0600 0.0000 C 0 0 0 0 0 0 3.9800 2.2100 0.0000 C 0 0 0 0 0 0 -3.0400 -1.4300 0.0000 N 0 0 0 0 0 0 -3.9800 -1.7600 0.0000 C 0 0 0 0 0 0 -3.9500 -2.7600 0.0000 C 0 0 0 0 0 0 -3.0000 -3.0600 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 19 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 13 15 1 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (4045) ST089300 > (4045) C14H16N2O2S > (4045) 276.359313964844 > (4045) > (4045) 51 > (4045) E > (4045) 7 > (4045) MyriaScreenII > (4045) http://myriascreen.com/ > (4045) c1(NC(=O)COc2ccc(cc2)C(C)C)nccs1 > (4045) 2-[4-(methylethyl)phenoxy]-N-(1,3-thiazol-2-yl)acetamide > (4045) 4 > (4045) 4 > (4045) 2 > (4045) -4.04995632171631 > (4045) 2.87488412857056 > (4045) 2 > (4045) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 2.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 O 0 0 0 0 0 0 0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 1.7400 -2.2500 0.0000 O 0 0 0 0 0 0 2.6000 -0.7500 0.0000 O 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 2 0 M END > (4046) ST089304 > (4046) C10H12O3 > (4046) 180.203475952148 > (4046) > (4046) 51 > (4046) F > (4046) 7 > (4046) MyriaScreenII > (4046) http://myriascreen.com/ > (4046) c1c(C)cc(OC(C(O)=O)C)cc1 > (4046) 2-(3-methylphenoxy)propanoic acid > (4046) 3 > (4046) 4 > (4046) 4 > (4046) -3.34447503089905 > (4046) 2.46334648132324 > (4046) 3 > (4046) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -2.5900 -0.0100 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0100 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5100 0.0000 C 0 0 0 0 0 0 -0.8600 -1.0100 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.4900 0.0000 C 0 0 0 0 0 0 -1.7400 1.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 O 0 0 0 0 0 0 0.8700 0.0100 0.0000 C 0 0 0 0 0 0 1.7300 0.5100 0.0000 C 0 0 0 0 0 0 2.6000 0.0100 0.0000 O 0 0 0 0 0 0 1.7300 1.5100 0.0000 O 0 0 0 0 0 0 0.8700 -0.9900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 10 12 2 0 M END > (4047) ST089306 > (4047) C10H12O3 > (4047) 180.203475952148 > (4047) > (4047) 51 > (4047) G > (4047) 7 > (4047) MyriaScreenII > (4047) http://myriascreen.com/ > (4047) c1c(C)c(OC(C(O)=O)C)ccc1 > (4047) 2-(2-methylphenoxy)propanoic acid > (4047) 3 > (4047) 4 > (4047) 4 > (4047) -3.33337306976318 > (4047) 2.42503881454468 > (4047) 3 > (4047) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -1.7300 1.7400 0.0000 C 0 0 0 0 0 0 -1.7300 0.7400 0.0000 C 0 0 0 0 0 0 -0.8700 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.7400 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 2.2400 0.0000 C 0 0 0 0 0 0 0.8600 2.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2400 0.0000 O 0 0 0 0 0 0 0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 1.7400 -2.2500 0.0000 O 0 0 0 0 0 0 2.6000 -0.7500 0.0000 O 0 0 0 0 0 0 0.0000 -1.2600 0.0000 C 0 0 0 0 0 0 -2.6000 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 2 0 10 12 1 0 M END > (4048) ST089311 > (4048) C11H14O3 > (4048) 194.230361938477 > (4048) > (4048) 51 > (4048) H > (4048) 7 > (4048) MyriaScreenII > (4048) http://myriascreen.com/ > (4048) c1cc(C)c(cc1C)OC(C(=O)O)C > (4048) 2-(2,5-dimethylphenoxy)propanoic acid > (4048) 3 > (4048) 4 > (4048) 4 > (4048) -3.55827331542969 > (4048) 2.90353107452393 > (4048) 3 > (4048) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.4900 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8600 -1.0100 0.0000 C 0 0 0 0 0 0 0.0000 -0.5100 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.9900 0.0000 C 0 0 0 0 0 0 0.8600 1.0000 0.0000 O 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.5900 1.0100 0.0000 C 0 0 0 0 0 0 3.4600 0.5100 0.0000 O 0 0 0 0 0 0 2.5900 2.0100 0.0000 O 0 0 0 0 0 0 1.7300 -0.4900 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0100 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5100 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 2 0 13 14 1 0 13 15 1 0 M END > (4049) ST089323 > (4049) C12H16O3 > (4049) 208.257232666016 > (4049) > (4049) 51 > (4049) A > (4049) 8 > (4049) MyriaScreenII > (4049) http://myriascreen.com/ > (4049) c1cc(ccc1C(C)C)OC(C(O)=O)C > (4049) 2-[4-(methylethyl)phenoxy]propanoic acid > (4049) 3 > (4049) 4 > (4049) 3 > (4049) -3.78282499313354 > (4049) 3.37742638587952 > (4049) 3 > (4049) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -3.4600 -1.5100 0.0000 C 0 0 0 0 0 0 -3.4600 -2.5100 0.0000 C 0 0 0 0 0 0 -2.6000 -3.0100 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5100 0.0000 C 0 0 0 0 0 0 -1.7400 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0100 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 O 0 0 0 0 0 0 -0.0100 0.5000 0.0000 C 0 0 0 0 0 0 0.8500 0.0000 0.0000 C 0 0 0 0 0 0 1.7200 0.5000 0.0000 C 0 0 0 0 0 0 1.7200 1.5000 0.0000 C 0 0 0 0 0 0 0.8500 2.0000 0.0000 C 0 0 0 0 0 0 -0.0100 1.5000 0.0000 C 0 0 0 0 0 0 2.5900 2.0100 0.0000 C 0 0 0 0 0 0 3.4600 1.5100 0.0000 O 0 0 0 0 0 0 2.5900 3.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 15 17 2 0 M END > (4050) ST089325 > (4050) C14H12O3 > (4050) 228.247482299805 > (4050) > (4050) 51 > (4050) B > (4050) 8 > (4050) MyriaScreenII > (4050) http://myriascreen.com/ > (4050) c1cc(ccc1)COc1ccc(cc1)C(O)=O > (4050) 4-(phenylmethoxy)benzoic acid > (4050) 3 > (4050) 4 > (4050) 2 > (4050) -4.10116481781006 > (4050) 4.07185983657837 > (4050) 3 > (4050) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -2.5900 -0.0100 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0100 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5100 0.0000 C 0 0 0 0 0 0 -0.8600 -1.0100 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.4900 0.0000 C 0 0 0 0 0 0 -1.7400 1.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 O 0 0 0 0 0 0 -0.0100 1.5000 0.0000 C 0 0 0 0 0 0 0.8600 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 1.5100 0.0000 O 0 0 0 0 0 0 0.8500 3.0000 0.0000 O 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 10 12 2 0 M END > (4051) ST089326 > (4051) C11H14O3 > (4051) 194.230361938477 > (4051) > (4051) 51 > (4051) C > (4051) 8 > (4051) MyriaScreenII > (4051) http://myriascreen.com/ > (4051) c1c(c(c(cc1)C)OC(C(O)=O)C)C > (4051) 2-(2,6-dimethylphenoxy)propanoic acid > (4051) 3 > (4051) 4 > (4051) 3 > (4051) -3.56468415260315 > (4051) 2.92558121681213 > (4051) 3 > (4051) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.8600 0.4900 0.0000 C 0 0 0 0 0 0 -0.8600 -0.5100 0.0000 C 0 0 0 0 0 0 0.0000 -1.0100 0.0000 C 0 0 0 0 0 0 0.8700 -0.5100 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.9900 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 O 0 0 0 0 0 0 2.6000 0.5100 0.0000 C 0 0 0 0 0 0 3.4600 1.0100 0.0000 C 0 0 0 0 0 0 2.6000 -0.4900 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0100 0.0000 N 0 0 0 0 0 0 -2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0100 0.0000 C 0 0 0 0 0 0 -2.5900 0.4900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 12 13 1 0 12 14 2 0 M END > (4052) ST089327 > (4052) C11H15NO2 > (4052) 193.245635986328 > (4052) > (4052) 51 > (4052) D > (4052) 8 > (4052) MyriaScreenII > (4052) http://myriascreen.com/ > (4052) c1cc(OC(C)C)ccc1NC(C)=O > (4052) N-[4-(methylethoxy)phenyl]acetamide > (4052) 3 > (4052) 4 > (4052) 1 > (4052) -3.45475220680237 > (4052) 2.12180852890015 > (4052) 2 > (4052) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.0600 -1.0500 0.0000 C 0 0 0 0 0 0 -0.5900 -0.2100 0.0000 C 0 0 0 0 0 0 -1.1100 0.5600 0.0000 N 0 0 0 0 0 0 -2.0100 0.5200 0.0000 C 0 0 0 0 0 0 -2.5000 1.3100 0.0000 C 0 0 0 0 0 0 -2.2600 2.2100 0.0000 O 0 0 0 0 0 0 -3.0500 2.6900 0.0000 C 0 0 0 0 0 0 -3.7200 2.1400 0.0000 C 0 0 0 0 0 0 -3.4100 1.2700 0.0000 C 0 0 0 0 0 0 0.3100 -0.1700 0.0000 O 0 0 0 0 0 0 -0.5800 -1.8400 0.0000 C 0 0 0 0 0 0 2.3300 -1.8400 0.0000 N 0 0 0 0 0 0 2.8000 -1.0400 0.0000 C 0 0 0 0 0 0 2.3200 -0.2300 0.0000 C 0 0 0 0 0 0 1.4100 -0.1400 0.0000 S 0 0 0 0 0 0 1.2400 0.7700 0.0000 C 0 0 0 0 0 0 2.0300 1.2100 0.0000 C 0 0 0 0 0 0 2.7000 0.5900 0.0000 C 0 0 0 0 0 0 3.7200 -1.0400 0.0000 O 0 0 0 0 0 0 -1.0100 -2.6700 0.0000 C 0 0 0 0 0 0 -1.9200 -2.6900 0.0000 C 0 0 0 0 0 0 -2.4200 -1.8900 0.0000 C 0 0 0 0 0 0 -1.9700 -1.0900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 23 2 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 9 2 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 1 0 13 19 2 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 17 18 1 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (4053) ST089328 > (4053) C17H14N2O3S > (4053) 326.375854492188 > (4053) > (4053) 51 > (4053) E > (4053) 8 > (4053) MyriaScreenII > (4053) http://myriascreen.com/ > (4053) c1(C(NCc2occc2)=O)c(NC(c2sccc2)=O)cccc1 > (4053) N-{2-[N-(2-furylmethyl)carbamoyl]phenyl}-2-thienylcarboxamide > (4053) 5 > (4053) 4 > (4053) 4 > (4053) -4.33512687683105 > (4053) 3.47940897941589 > (4053) 3 > (4053) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -1.7100 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0100 -0.5500 0.0000 C 0 0 0 0 0 0 0.0500 0.4500 0.0000 C 0 0 0 0 0 0 -0.7900 0.9900 0.0000 C 0 0 0 0 0 0 -1.6700 0.5200 0.0000 C 0 0 0 0 0 0 0.9500 0.9100 0.0000 O 0 0 0 0 0 0 1.7900 0.3700 0.0000 C 0 0 0 0 0 0 2.6700 0.8300 0.0000 C 0 0 0 0 0 0 3.5200 0.2900 0.0000 O 0 0 0 0 0 0 2.7200 1.8200 0.0000 O 0 0 0 0 0 0 1.7500 -0.6200 0.0000 C 0 0 0 0 0 0 -2.6200 -0.9200 0.0000 C 0 0 0 0 0 0 -3.5200 -1.3800 0.0000 C 0 0 0 0 0 0 -2.1600 -1.8200 0.0000 C 0 0 0 0 0 0 -3.0700 -0.0300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 2 0 13 14 1 0 13 15 1 0 13 16 1 0 M END > (4054) ST089338 > (4054) C13H18O3 > (4054) 222.284118652344 > (4054) > (4054) 51 > (4054) F > (4054) 8 > (4054) MyriaScreenII > (4054) http://myriascreen.com/ > (4054) c1(ccc(OC(C(O)=O)C)cc1)C(C)(C)C > (4054) 2-[4-(tert-butyl)phenoxy]propanoic acid > (4054) 3 > (4054) 4 > (4054) 3 > (4054) -4.01294565200806 > (4054) 3.87220191955566 > (4054) 3 > (4054) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -2.1600 0.4900 0.0000 C 0 0 0 0 0 0 -2.1600 -0.5100 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0100 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5100 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.9900 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -0.4900 0.0000 C 0 0 0 0 0 0 2.1600 -0.9900 0.0000 C 0 0 0 0 0 0 3.0300 -0.4900 0.0000 C 0 0 0 0 0 0 3.0200 0.5200 0.0000 C 0 0 0 0 0 0 2.1600 1.0100 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 M END > (4055) ST089349 > (4055) C13H12O > (4055) 184.237686157227 > (4055) > (4055) 51 > (4055) G > (4055) 8 > (4055) MyriaScreenII > (4055) http://myriascreen.com/ > (4055) c1cc(Cc2ccccc2)ccc1O > (4055) 4-benzylphenol > (4055) 1 > (4055) 4 > (4055) 1 > (4055) -3.94018244743347 > (4055) 3.88771080970764 > (4055) 1 > (4055) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 0.4500 2.5000 0.0000 C 0 0 0 0 0 0 0.4400 1.5000 0.0000 C 0 0 0 0 0 0 1.3100 1.0000 0.0000 C 0 0 0 0 0 0 2.1800 1.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.5000 0.0000 C 0 0 0 0 0 0 1.3100 3.0000 0.0000 C 0 0 0 0 0 0 1.3100 0.0100 0.0000 O 0 0 0 0 0 0 2.1700 -0.4900 0.0000 C 0 0 0 0 0 0 2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 3.0300 -3.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.9900 0.0000 N 0 0 0 0 0 0 -1.3000 1.4800 0.0000 C 0 0 0 0 0 0 -2.1600 0.9800 0.0000 C 0 0 0 0 0 0 -3.0300 1.4700 0.0000 C 0 0 0 0 0 0 -1.3200 2.4900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 13 16 2 0 14 15 1 0 M END > (4056) ST089351 > (4056) C13H19NO2 > (4056) 221.299392700195 > (4056) > (4056) 51 > (4056) H > (4056) 8 > (4056) MyriaScreenII > (4056) http://myriascreen.com/ > (4056) c1cccc(c1NC(CC)=O)OCCCC > (4056) N-(2-butoxyphenyl)propanamide > (4056) 3 > (4056) 4 > (4056) 5 > (4056) -4.01118135452271 > (4056) 3.57313203811646 > (4056) 2 > (4056) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -2.5900 -0.2500 0.0000 C 0 0 0 0 0 0 -2.5900 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8600 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 0.2600 0.0000 O 0 0 0 0 0 0 0.8700 -0.2400 0.0000 C 0 0 0 0 0 0 1.7300 0.2600 0.0000 C 0 0 0 0 0 0 2.6000 -0.2300 0.0000 O 0 0 0 0 0 0 1.7300 1.2600 0.0000 O 0 0 0 0 0 0 0.8700 -1.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 11 1 0 6 7 1 0 7 8 1 0 7 10 1 0 8 9 1 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 13 15 2 0 M END > (4057) ST089356 > (4057) C13H18O3 > (4057) 222.284118652344 > (4057) > (4057) 51 > (4057) A > (4057) 9 > (4057) MyriaScreenII > (4057) http://myriascreen.com/ > (4057) c1c(c(ccc1)OC(C(O)=O)C)C(CC)C > (4057) 2-[2-(methylpropyl)phenoxy]propanoic acid > (4057) 3 > (4057) 4 > (4057) 6 > (4057) -4.01566886901855 > (4057) 3.88084363937378 > (4057) 3 > (4057) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.4900 -2.1900 0.0000 N 0 0 0 0 0 0 1.4900 -2.1900 0.0000 C 0 0 0 0 0 0 2.0700 -3.0100 0.0000 N 0 0 0 0 0 0 3.0200 -2.7100 0.0000 C 0 0 0 0 0 0 3.0300 -1.7100 0.0000 C 0 0 0 0 0 0 2.0800 -1.3900 0.0000 S 0 0 0 0 0 0 -0.0200 -1.3100 0.0000 C 0 0 0 0 0 0 -1.0000 -1.3100 0.0000 C 0 0 0 0 0 0 -1.4900 -0.4400 0.0000 C 0 0 0 0 0 0 -2.5000 -0.4400 0.0000 C 0 0 0 0 0 0 -3.0200 0.4100 0.0000 O 0 0 0 0 0 0 -2.5200 1.2800 0.0000 C 0 0 0 0 0 0 -3.0300 2.1200 0.0000 C 0 0 0 0 0 0 -2.5700 3.0100 0.0000 C 0 0 0 0 0 0 -2.9900 -1.3100 0.0000 C 0 0 0 0 0 0 -2.5000 -2.1900 0.0000 C 0 0 0 0 0 0 -1.5200 -2.1900 0.0000 C 0 0 0 0 0 0 0.4700 -0.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 7 18 2 0 8 9 1 0 8 17 2 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 2 0 16 17 1 0 M END > (4058) ST089360 > (4058) C13H14N2O2S > (4058) 262.332427978516 > (4058) > (4058) 51 > (4058) B > (4058) 9 > (4058) MyriaScreenII > (4058) http://myriascreen.com/ > (4058) N(c1nccs1)C(c1cc(OCCC)ccc1)=O > (4058) (3-propoxyphenyl)-N-(1,3-thiazol-2-yl)carboxamide > (4058) 4 > (4058) 4 > (4058) 4 > (4058) -3.98427248001099 > (4058) 2.94556474685669 > (4058) 2 > (4058) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.6200 -1.7700 0.0000 C 0 0 0 0 0 0 1.2200 -2.5800 0.0000 C 0 0 0 0 0 0 2.1700 -2.2300 0.0000 C 0 0 0 0 0 0 2.1400 -1.2500 0.0000 C 0 0 0 0 0 0 1.1800 -0.9600 0.0000 S 0 0 0 0 0 0 3.0000 -0.7200 0.0000 C 0 0 0 0 0 0 3.8800 -1.2000 0.0000 C 0 0 0 0 0 0 3.9000 -2.1900 0.0000 C 0 0 0 0 0 0 3.0400 -2.7200 0.0000 C 0 0 0 0 0 0 0.9300 -3.5300 0.0000 C 0 0 0 0 0 0 1.6200 -4.2700 0.0000 O 0 0 0 0 0 0 -0.0400 -3.7700 0.0000 N 0 0 0 0 0 0 -0.3600 -1.7700 0.0000 N 0 0 0 0 0 0 -0.8800 -0.9200 0.0000 C 0 0 0 0 0 0 -1.9200 -0.9200 0.0000 C 0 0 0 0 0 0 -2.4100 -0.0500 0.0000 C 0 0 0 0 0 0 -1.9200 0.8200 0.0000 O 0 0 0 0 0 0 -2.4200 1.6800 0.0000 C 0 0 0 0 0 0 -1.9300 2.5500 0.0000 C 0 0 0 0 0 0 -2.4300 3.4200 0.0000 O 0 0 0 0 0 0 -1.9300 4.2700 0.0000 C 0 0 0 0 0 0 -3.4200 -0.0700 0.0000 C 0 0 0 0 0 0 -3.9000 -0.9600 0.0000 C 0 0 0 0 0 0 -3.3900 -1.7800 0.0000 C 0 0 0 0 0 0 -2.4100 -1.7800 0.0000 C 0 0 0 0 0 0 -0.4000 -0.0200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 2 0 10 12 1 0 13 14 1 0 14 15 1 0 14 26 2 0 15 16 1 0 15 25 2 0 16 17 1 0 16 22 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (4059) ST089364 > (4059) C19H22N2O4S > (4059) 374.460754394531 > (4059) > (4059) 51 > (4059) C > (4059) 9 > (4059) MyriaScreenII > (4059) http://myriascreen.com/ > (4059) c1(c(c2CCCCc2s1)C(=O)N)NC(c1c(OCCOC)cccc1)=O > (4059) 2-{[2-(2-methoxyethoxy)phenyl]carbonylamino}-4,5,6,7-tetrahydrobenzo[b]thiophe ne-3-carboxamide > (4059) 6 > (4059) 4 > (4059) 6 > (4059) -4.371910572052 > (4059) 3.07763981819153 > (4059) 4 > (4059) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -2.2200 -0.0900 0.0000 C 0 0 0 0 0 0 -1.3500 -0.5900 0.0000 N 0 0 0 0 0 0 -0.4800 -0.0900 0.0000 C 0 0 0 0 0 0 0.3800 -0.5900 0.0000 C 0 0 0 0 0 0 1.2500 -0.0900 0.0000 C 0 0 0 0 0 0 2.1200 -0.5900 0.0000 O 0 0 0 0 0 0 2.9800 -0.0900 0.0000 C 0 0 0 0 0 0 3.8500 -0.5900 0.0000 C 0 0 0 0 0 0 1.2500 0.9100 0.0000 C 0 0 0 0 0 0 0.3800 1.4100 0.0000 C 0 0 0 0 0 0 -0.4800 0.9100 0.0000 C 0 0 0 0 0 0 -3.0800 -0.5900 0.0000 C 0 0 0 0 0 0 -3.7800 0.1200 0.0000 C 0 0 0 0 0 0 -3.8500 -1.2300 0.0000 C 0 0 0 0 0 0 -2.5000 -1.4100 0.0000 C 0 0 0 0 0 0 -2.2200 0.9100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 16 2 0 2 3 1 0 3 4 1 0 3 11 2 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 1 0 9 10 2 0 10 11 1 0 12 13 1 0 12 14 1 0 12 15 1 0 M END > (4060) ST089374 > (4060) C13H19NO2 > (4060) 221.299392700195 > (4060) > (4060) 51 > (4060) D > (4060) 9 > (4060) MyriaScreenII > (4060) http://myriascreen.com/ > (4060) C(Nc1cc(OCC)ccc1)(C(C)(C)C)=O > (4060) N-(3-ethoxyphenyl)-2,2-dimethylpropanamide > (4060) 3 > (4060) 4 > (4060) 2 > (4060) -4.24751043319702 > (4060) 4.36332607269287 > (4060) 2 > (4060) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.4700 -0.8100 0.0000 C 0 0 0 0 0 0 -2.6000 -0.3100 0.0000 N 0 0 0 0 0 0 -2.6000 0.7000 0.0000 C 0 0 0 0 0 0 -1.7400 1.2000 0.0000 C 0 0 0 0 0 0 -0.8700 0.7000 0.0000 O 0 0 0 0 0 0 -0.0100 1.2000 0.0000 C 0 0 0 0 0 0 0.8600 0.7000 0.0000 C 0 0 0 0 0 0 1.7300 1.2000 0.0000 O 0 0 0 0 0 0 2.6000 0.7000 0.0000 C 0 0 0 0 0 0 2.6000 -0.3100 0.0000 C 0 0 0 0 0 0 3.4700 -0.8100 0.0000 C 0 0 0 0 0 0 4.3300 -0.3100 0.0000 C 0 0 0 0 0 0 4.3300 0.7000 0.0000 C 0 0 0 0 0 0 3.4700 1.2000 0.0000 C 0 0 0 0 0 0 -1.7400 2.2000 0.0000 C 0 0 0 0 0 0 -2.6000 2.6800 0.0000 C 0 0 0 0 0 0 -3.4700 2.2000 0.0000 C 0 0 0 0 0 0 -3.4700 1.2000 0.0000 C 0 0 0 0 0 0 -3.4700 -1.8100 0.0000 C 0 0 0 0 0 0 -3.9700 -2.6800 0.0000 C 0 0 0 0 0 0 -2.9600 -2.6800 0.0000 C 0 0 0 0 0 0 -4.3300 -0.3100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 22 2 0 2 3 1 0 3 4 1 0 3 18 2 0 4 5 1 0 4 15 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 1 0 19 21 1 0 20 21 1 0 M END > (4061) ST089381 > (4061) C18H19NO3 > (4061) 297.353790283203 > (4061) > (4061) 51 > (4061) E > (4061) 9 > (4061) MyriaScreenII > (4061) http://myriascreen.com/ > (4061) C(Nc1c(OCCOc2ccccc2)cccc1)(C1CC1)=O > (4061) cyclopropyl-N-[2-(2-phenoxyethoxy)phenyl]carboxamide > (4061) 4 > (4061) 4 > (4061) 5 > (4061) -4.74474334716797 > (4061) 4.90280675888062 > (4061) 3 > (4061) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 2.3200 0.3700 0.0000 C 0 0 0 0 0 0 1.3200 0.3700 0.0000 N 0 0 0 0 0 0 0.8200 -0.5000 0.0000 C 0 0 0 0 0 0 -0.1800 -0.5000 0.0000 C 0 0 0 0 0 0 -0.6800 0.3700 0.0000 O 0 0 0 0 0 0 -1.6800 0.3700 0.0000 C 0 0 0 0 0 0 -2.1800 1.2300 0.0000 C 0 0 0 0 0 0 -3.1800 1.2300 0.0000 C 0 0 0 0 0 0 -3.6800 2.1000 0.0000 C 0 0 0 0 0 0 -0.6800 -1.3600 0.0000 C 0 0 0 0 0 0 -0.1800 -2.2300 0.0000 C 0 0 0 0 0 0 0.8200 -2.2300 0.0000 C 0 0 0 0 0 0 1.3200 -1.3600 0.0000 C 0 0 0 0 0 0 2.8200 1.2300 0.0000 C 0 0 0 0 0 0 3.6800 1.7300 0.0000 C 0 0 0 0 0 0 2.8200 2.2300 0.0000 C 0 0 0 0 0 0 2.8200 -0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 17 2 0 2 3 1 0 3 4 2 0 3 13 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 14 16 1 0 15 16 1 0 M END > (4062) ST089384 > (4062) C14H19NO2 > (4062) 233.310394287109 > (4062) > (4062) 51 > (4062) F > (4062) 9 > (4062) MyriaScreenII > (4062) http://myriascreen.com/ > (4062) C(Nc1c(OCCCC)cccc1)(C1CC1)=O > (4062) N-(2-butoxyphenyl)cyclopropylcarboxamide > (4062) 3 > (4062) 4 > (4062) 5 > (4062) -4.31737804412842 > (4062) 4.46176099777222 > (4062) 2 > (4062) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -0.7500 0.4300 0.0000 N 0 0 0 0 0 0 -1.7500 0.4300 0.0000 C 0 0 0 0 0 0 -2.2500 1.3000 0.0000 O 0 0 0 0 0 0 -2.2500 -0.4300 0.0000 C 0 0 0 0 0 0 -3.2500 -0.4300 0.0000 O 0 0 0 0 0 0 -3.7500 -1.3000 0.0000 C 0 0 0 0 0 0 -4.7500 -1.3000 0.0000 C 0 0 0 0 0 0 -5.2500 -2.1600 0.0000 C 0 0 0 0 0 0 -4.7500 -3.0300 0.0000 C 0 0 0 0 0 0 -3.7500 -3.0300 0.0000 C 0 0 0 0 0 0 -3.2500 -2.1600 0.0000 C 0 0 0 0 0 0 -0.2500 1.3000 0.0000 C 0 0 0 0 0 0 0.7500 1.3000 0.0000 C 0 0 0 0 0 0 1.2500 0.4300 0.0000 O 0 0 0 0 0 0 2.2500 0.4300 0.0000 C 0 0 0 0 0 0 2.7500 -0.4300 0.0000 C 0 0 0 0 0 0 3.7500 -0.4300 0.0000 O 0 0 0 0 0 0 4.2500 -1.3000 0.0000 C 0 0 0 0 0 0 5.2500 -1.3000 0.0000 C 0 0 0 0 0 0 1.2500 2.1600 0.0000 C 0 0 0 0 0 0 0.7500 3.0300 0.0000 C 0 0 0 0 0 0 -0.2500 3.0300 0.0000 C 0 0 0 0 0 0 -0.7500 2.1600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 12 23 1 0 13 14 1 0 13 20 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (4063) ST089386 > (4063) C18H21NO4 > (4063) 315.369079589844 > (4063) > (4063) 51 > (4063) G > (4063) 9 > (4063) MyriaScreenII > (4063) http://myriascreen.com/ > (4063) N(C(=O)COc1ccccc1)c1c(OCCOCC)cccc1 > (4063) N-[2-(2-ethoxyethoxy)phenyl]-2-phenoxyacetamide > (4063) 5 > (4063) 4 > (4063) 7 > (4063) -4.29793453216553 > (4063) 3.08410787582397 > (4063) 4 > (4063) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 N 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 O 0 0 0 0 0 0 3.4700 -1.2500 0.0000 C 0 0 0 0 0 0 4.3300 -1.7500 0.0000 C 0 0 0 0 0 0 5.2000 -1.2500 0.0000 O 0 0 0 0 0 0 6.0600 -1.7500 0.0000 C 0 0 0 0 0 0 6.9300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -3.4700 -0.2500 0.0000 O 0 0 0 0 0 0 -4.3300 0.2500 0.0000 C 0 0 0 0 0 0 -5.2000 -0.2500 0.0000 C 0 0 0 0 0 0 -6.0600 0.2500 0.0000 C 0 0 0 0 0 0 -6.0600 1.2500 0.0000 C 0 0 0 0 0 0 -5.2000 1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 1.2500 0.0000 C 0 0 0 0 0 0 -6.9300 1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 25 2 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 15 24 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (4064) ST089395 > (4064) C20H25NO4 > (4064) 343.4228515625 > (4064) > (4064) 51 > (4064) H > (4064) 9 > (4064) MyriaScreenII > (4064) http://myriascreen.com/ > (4064) C(Nc1ccc(cc1)OCCOCC)(C(Oc1ccc(cc1)C)C)=O > (4064) N-[4-(2-ethoxyethoxy)phenyl]-2-(4-methylphenoxy)propanamide > (4064) 5 > (4064) 4 > (4064) 6 > (4064) -4.84860038757324 > (4064) 4.36495876312256 > (4064) 4 > (4064) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.8300 0.0600 0.0000 N 0 0 0 0 0 0 2.3100 -0.7400 0.0000 C 0 0 0 0 0 0 3.2100 -0.7400 0.0000 O 0 0 0 0 0 0 1.8300 -1.5400 0.0000 C 0 0 0 0 0 0 0.9300 -1.5400 0.0000 O 0 0 0 0 0 0 0.4600 -2.3200 0.0000 C 0 0 0 0 0 0 0.9200 -3.1100 0.0000 C 0 0 0 0 0 0 0.4600 -3.9100 0.0000 C 0 0 0 0 0 0 -0.4400 -3.9100 0.0000 C 0 0 0 0 0 0 -0.9000 -3.1100 0.0000 C 0 0 0 0 0 0 -0.4400 -2.3200 0.0000 C 0 0 0 0 0 0 -1.3700 0.0600 0.0000 C 0 0 0 0 0 0 -1.8300 0.8300 0.0000 C 0 0 0 0 0 0 -1.3800 1.6400 0.0000 O 0 0 0 0 0 0 -0.4600 1.6400 0.0000 C 0 0 0 0 0 0 -0.0100 2.4400 0.0000 C 0 0 0 0 0 0 0.8600 2.6400 0.0000 O 0 0 0 0 0 0 0.9500 3.5400 0.0000 C 0 0 0 0 0 0 0.1200 3.9100 0.0000 C 0 0 0 0 0 0 -0.4700 3.2200 0.0000 C 0 0 0 0 0 0 -2.7500 0.8300 0.0000 C 0 0 0 0 0 0 -3.2100 0.0300 0.0000 C 0 0 0 0 0 0 -2.7300 -0.7200 0.0000 C 0 0 0 0 0 0 -1.8200 -0.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 12 24 1 0 13 14 1 0 13 21 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 20 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (4065) ST089400 > (4065) C19H21NO4 > (4065) 327.380065917969 > (4065) > (4065) 51 > (4065) A > (4065) 10 > (4065) MyriaScreenII > (4065) http://myriascreen.com/ > (4065) N(C(=O)COc1ccccc1)c1c(OCC2OCCC2)cccc1 > (4065) N-[2-(oxolan-2-ylmethoxy)phenyl]-2-phenoxyacetamide > (4065) 5 > (4065) 4 > (4065) 5 > (4065) -4.45239782333374 > (4065) 3.44477963447571 > (4065) 4 > (4065) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.7400 0.0000 C 0 0 0 0 0 0 -2.7500 0.0600 0.0000 C 0 0 0 0 0 0 -3.6700 -0.2300 0.0000 C 0 0 0 0 0 0 -3.6700 -1.2200 0.0000 C 0 0 0 0 0 0 -2.7700 -1.5100 0.0000 S 0 0 0 0 0 0 -4.4600 -1.7800 0.0000 C 0 0 0 0 0 0 -4.4500 0.3200 0.0000 C 0 0 0 0 0 0 -5.3400 -0.0700 0.0000 C 0 0 0 0 0 0 -2.4300 0.9900 0.0000 C 0 0 0 0 0 0 -3.0900 1.7200 0.0000 O 0 0 0 0 0 0 -1.4800 1.1800 0.0000 N 0 0 0 0 0 0 -0.5300 -0.7400 0.0000 N 0 0 0 0 0 0 -0.0200 0.0900 0.0000 C 0 0 0 0 0 0 -0.5000 0.9200 0.0000 O 0 0 0 0 0 0 0.9400 0.1100 0.0000 C 0 0 0 0 0 0 1.4200 0.9200 0.0000 O 0 0 0 0 0 0 2.4000 0.9200 0.0000 C 0 0 0 0 0 0 2.9000 1.7600 0.0000 C 0 0 0 0 0 0 3.8800 1.7800 0.0000 C 0 0 0 0 0 0 4.3600 0.9200 0.0000 C 0 0 0 0 0 0 3.8700 0.0800 0.0000 C 0 0 0 0 0 0 2.8900 0.0800 0.0000 C 0 0 0 0 0 0 5.3400 0.8900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 12 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 6 1 0 7 8 1 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (4066) ST089409 > (4066) C17H20N2O3S > (4066) 332.423492431641 > (4066) > (4066) 51 > (4066) B > (4066) 10 > (4066) MyriaScreenII > (4066) http://myriascreen.com/ > (4066) c1(c(c(CC)c(s1)C)C(=O)N)NC(=O)COc1ccc(cc1)C > (4066) 4-ethyl-5-methyl-2-[2-(4-methylphenoxy)acetylamino]thiophene-3-carboxamide > (4066) 5 > (4066) 4 > (4066) 4 > (4066) -4.17825508117676 > (4066) 3.03136253356934 > (4066) 3 > (4066) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 1.7800 0.3900 0.0000 N 0 0 0 0 0 0 -1.3600 0.3900 0.0000 C 0 0 0 0 0 0 -1.8100 1.1800 0.0000 C 0 0 0 0 0 0 -1.3600 1.9700 0.0000 O 0 0 0 0 0 0 -1.8100 2.7400 0.0000 C 0 0 0 0 0 0 -2.7100 2.7500 0.0000 C 0 0 0 0 0 0 -1.3200 3.5200 0.0000 C 0 0 0 0 0 0 -2.6900 1.1700 0.0000 C 0 0 0 0 0 0 -3.1400 0.3700 0.0000 C 0 0 0 0 0 0 -2.7100 -0.3600 0.0000 C 0 0 0 0 0 0 -1.8100 -0.3700 0.0000 C 0 0 0 0 0 0 2.2600 -0.3900 0.0000 C 0 0 0 0 0 0 3.1400 -0.3900 0.0000 O 0 0 0 0 0 0 1.7800 -1.1800 0.0000 C 0 0 0 0 0 0 0.9100 -1.1800 0.0000 O 0 0 0 0 0 0 0.4300 -1.9500 0.0000 C 0 0 0 0 0 0 0.8900 -2.7400 0.0000 C 0 0 0 0 0 0 0.4300 -3.5200 0.0000 C 0 0 0 0 0 0 -0.4600 -3.5200 0.0000 C 0 0 0 0 0 0 -0.9100 -2.7400 0.0000 C 0 0 0 0 0 0 -0.4600 -1.9500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 8 2 0 4 5 1 0 5 6 1 0 5 7 1 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (4067) ST089410 > (4067) C17H19NO3 > (4067) 285.342803955078 > (4067) > (4067) 51 > (4067) C > (4067) 10 > (4067) MyriaScreenII > (4067) http://myriascreen.com/ > (4067) N(c1c(OC(C)C)cccc1)C(=O)COc1ccccc1 > (4067) N-[2-(methylethoxy)phenyl]-2-phenoxyacetamide > (4067) 4 > (4067) 4 > (4067) 4 > (4067) -4.38722324371338 > (4067) 3.83630347251892 > (4067) 3 > (4067) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.5000 1.7200 0.0000 C 0 0 0 0 0 0 -1.9900 0.8500 0.0000 N 0 0 0 0 0 0 -1.0000 0.8500 0.0000 C 0 0 0 0 0 0 -0.5000 1.7200 0.0000 C 0 0 0 0 0 0 -1.0000 2.5900 0.0000 C 0 0 0 0 0 0 -2.0100 2.5900 0.0000 C 0 0 0 0 0 0 -2.5000 3.4500 0.0000 C 0 0 0 0 0 0 -3.5000 3.4500 0.0000 C 0 0 0 0 0 0 -4.0000 2.5900 0.0000 C 0 0 0 0 0 0 -3.5000 1.7200 0.0000 C 0 0 0 0 0 0 -0.4700 3.4500 0.0000 O 0 0 0 0 0 0 0.4900 1.7200 0.0000 C 0 0 0 0 0 0 1.0200 0.8500 0.0000 N 0 0 0 0 0 0 2.0100 0.8500 0.0000 C 0 0 0 0 0 0 2.5300 -0.0200 0.0000 C 0 0 0 0 0 0 3.5200 -0.0200 0.0000 C 0 0 0 0 0 0 4.0000 0.8500 0.0000 N 0 0 0 0 0 0 3.5200 1.7200 0.0000 C 0 0 0 0 0 0 2.5000 1.7200 0.0000 C 0 0 0 0 0 0 0.9900 2.5900 0.0000 O 0 0 0 0 0 0 -0.5000 -0.0400 0.0000 O 0 0 0 0 0 0 -2.4500 -0.0200 0.0000 C 0 0 0 0 0 0 -1.9300 -0.8500 0.0000 C 0 0 0 0 0 0 -2.4100 -1.7500 0.0000 C 0 0 0 0 0 0 -1.8700 -2.5900 0.0000 C 0 0 0 0 0 0 -2.3300 -3.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 21 2 0 4 5 2 0 4 12 1 0 5 6 1 0 5 11 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 12 20 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > (4068) ST090254 > (4068) C20H21N3O3 > (4068) 351.405151367188 > (4068) > (4068) 51 > (4068) D > (4068) 10 > (4068) MyriaScreenII > (4068) http://myriascreen.com/ > (4068) c12n(c(c(C(Nc3ccncc3)=O)c(c1cccc2)O)=O)CCCCC > (4068) (4-hydroxy-2-oxo-1-pentyl(3-hydroquinolyl))-N-(4-pyridyl)carboxamide > (4068) 6 > (4068) 4 > (4068) 6 > (4068) -4.70835494995117 > (4068) 3.9055233001709 > (4068) 3 > (4068) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.2100 0.2900 0.0000 C 0 0 0 0 0 0 -2.2100 1.3000 0.0000 C 0 0 0 0 0 0 -1.3500 1.7900 0.0000 C 0 0 0 0 0 0 -0.4900 1.2800 0.0000 C 0 0 0 0 0 0 -0.4900 0.3100 0.0000 C 0 0 0 0 0 0 -1.3500 -0.2000 0.0000 N 0 0 0 0 0 0 -1.3200 -1.2100 0.0000 C 0 0 0 0 0 0 -2.2000 -1.7200 0.0000 C 0 0 0 0 0 0 -2.2000 -2.7100 0.0000 C 0 0 0 0 0 0 -3.0700 -3.2000 0.0000 C 0 0 0 0 0 0 0.3900 -0.1800 0.0000 O 0 0 0 0 0 0 0.4300 1.7600 0.0000 C 0 0 0 0 0 0 1.2900 1.2300 0.0000 N 0 0 0 0 0 0 2.1600 1.7200 0.0000 C 0 0 0 0 0 0 2.1800 2.7100 0.0000 C 0 0 0 0 0 0 3.0500 3.2000 0.0000 C 0 0 0 0 0 0 3.9200 2.6800 0.0000 C 0 0 0 0 0 0 3.8900 1.6600 0.0000 C 0 0 0 0 0 0 3.0200 1.1900 0.0000 C 0 0 0 0 0 0 0.4800 2.7500 0.0000 O 0 0 0 0 0 0 -1.3200 2.8100 0.0000 O 0 0 0 0 0 0 -3.0900 1.7900 0.0000 C 0 0 0 0 0 0 -3.9200 1.2800 0.0000 C 0 0 0 0 0 0 -3.9200 0.3100 0.0000 C 0 0 0 0 0 0 -3.0900 -0.2000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 2 0 3 21 1 0 4 5 1 0 4 12 1 0 5 6 1 0 5 11 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 12 13 1 0 12 20 2 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (4069) ST090256 > (4069) C20H20N2O3 > (4069) 336.390472412109 > (4069) > (4069) 51 > (4069) E > (4069) 10 > (4069) MyriaScreenII > (4069) http://myriascreen.com/ > (4069) c12c(c(c(C(Nc3ccccc3)=O)c(n1CCCC)=O)O)cccc2 > (4069) (1-butyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-benzamide > (4069) 5 > (4069) 4 > (4069) 5 > (4069) -4.95268630981445 > (4069) 4.9676628112793 > (4069) 3 > (4069) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1000 -0.3100 0.0000 C 0 0 0 0 0 0 -2.1000 0.6800 0.0000 C 0 0 0 0 0 0 -1.2400 1.1800 0.0000 C 0 0 0 0 0 0 -0.3700 0.6700 0.0000 C 0 0 0 0 0 0 -0.3700 -0.3000 0.0000 C 0 0 0 0 0 0 -1.2400 -0.8000 0.0000 N 0 0 0 0 0 0 -1.2400 -1.7900 0.0000 C 0 0 0 0 0 0 -0.3900 -2.2900 0.0000 C 0 0 0 0 0 0 0.4600 -1.7900 0.0000 C 0 0 0 0 0 0 1.4500 -2.2500 0.0000 C 0 0 0 0 0 0 0.4900 -0.8600 0.0000 O 0 0 0 0 0 0 0.5100 1.1600 0.0000 C 0 0 0 0 0 0 1.3600 0.6400 0.0000 N 0 0 0 0 0 0 2.2200 1.1100 0.0000 C 0 0 0 0 0 0 2.3900 2.1300 0.0000 N 0 0 0 0 0 0 3.3500 2.2900 0.0000 C 0 0 0 0 0 0 3.8300 1.4200 0.0000 C 0 0 0 0 0 0 3.1300 0.6800 0.0000 S 0 0 0 0 0 0 0.5400 2.1400 0.0000 O 0 0 0 0 0 0 -1.2400 2.1800 0.0000 O 0 0 0 0 0 0 -2.9700 1.1800 0.0000 C 0 0 0 0 0 0 -3.8300 0.6700 0.0000 C 0 0 0 0 0 0 -3.8300 -0.3000 0.0000 C 0 0 0 0 0 0 -2.9700 -0.8000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 3 20 1 0 4 5 1 0 4 12 1 0 5 6 1 0 5 11 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 12 13 1 0 12 19 2 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 17 18 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (4070) ST090257 > (4070) C17H17N3O3S > (4070) 343.406402587891 > (4070) > (4070) 51 > (4070) F > (4070) 10 > (4070) MyriaScreenII > (4070) http://myriascreen.com/ > (4070) c12c(c(c(C(Nc3nccs3)=O)c(n1CCCC)=O)O)cccc2 > (4070) (1-butyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-(1,3-thiazol-2-yl)carboxamide > (4070) 6 > (4070) 4 > (4070) 5 > (4070) -4.47470426559448 > (4070) 3.44552731513977 > (4070) 3 > (4070) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 0.8600 0.3300 0.0000 C 0 0 0 0 0 0 1.4600 -0.4500 0.0000 C 0 0 0 0 0 0 2.4700 -0.3600 0.0000 C 0 0 0 0 0 0 3.0600 -1.1800 0.0000 C 0 0 0 0 0 0 2.6600 -2.0600 0.0000 C 0 0 0 0 0 0 1.6800 -2.1500 0.0000 C 0 0 0 0 0 0 1.0900 -1.3700 0.0000 C 0 0 0 0 0 0 3.2900 -2.8700 0.0000 Cl 0 0 0 0 0 0 4.0700 -1.1100 0.0000 N 0 0 0 0 0 0 4.5400 -0.2000 0.0000 O 0 0 0 0 0 0 4.6300 -1.9300 0.0000 O 0 0 0 0 0 0 -0.1100 0.4300 0.0000 O 0 0 0 0 0 0 -0.3200 1.4000 0.0000 C 0 0 0 0 0 0 0.5500 1.9000 0.0000 C 0 0 0 0 0 0 1.2700 1.2100 0.0000 C 0 0 0 0 0 0 -1.1800 1.8800 0.0000 C 0 0 0 0 0 0 -2.0500 1.3700 0.0000 C 0 0 0 0 0 0 -2.0500 0.3600 0.0000 C 0 0 0 0 0 0 -2.9300 -0.1400 0.0000 N 0 0 0 0 0 0 -3.7700 0.3300 0.0000 C 0 0 0 0 0 0 -3.7700 1.3700 0.0000 N 0 0 0 0 0 0 -2.9300 1.8800 0.0000 C 0 0 0 0 0 0 -2.9600 2.8700 0.0000 O 0 0 0 0 0 0 -4.6300 1.9300 0.0000 C 0 0 0 0 0 0 -4.6300 -0.2400 0.0000 O 0 0 0 0 0 0 -2.9600 -1.1400 0.0000 C 0 0 0 0 0 0 -1.1800 -0.1700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 15 2 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 8 1 0 6 7 1 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 2 0 17 18 1 0 17 22 1 0 18 19 1 0 18 27 2 0 19 20 1 0 19 26 1 0 20 21 1 0 20 25 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M CHG 2 9 1 11 -1 M END > (4071) ST090298 > (4071) C17H12ClN3O6 > (4071) 389.751586914063 > (4071) > (4071) 51 > (4071) G > (4071) 10 > (4071) MyriaScreenII > (4071) http://myriascreen.com/ > (4071) c1(c2cc(c(Cl)cc2)[N+](=O)[O-])oc(/C=C2/C(N(C(=O)N(C2=O)C)C)=O)cc1 > (4071) 5-{[5-(4-chloro-3-nitrophenyl)(2-furyl)]methylene}-1,3-dimethyl-1,3-dihydropyr imidine-2,4,6-trione > (4071) 9 > (4071) 4 > (4071) 2 > (4071) -4.34651947021484 > (4071) 2.47083258628845 > (4071) 6 > (4071) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 1.0400 0.1000 0.0000 C 0 0 0 0 0 0 1.3500 1.0600 0.0000 C 0 0 0 0 0 0 0.7600 1.8700 0.0000 C 0 0 0 0 0 0 -0.2300 1.7600 0.0000 C 0 0 0 0 0 0 -0.8100 2.5700 0.0000 C 0 0 0 0 0 0 -1.8100 2.4700 0.0000 C 0 0 0 0 0 0 -2.2100 1.5600 0.0000 C 0 0 0 0 0 0 -1.6200 0.7400 0.0000 C 0 0 0 0 0 0 -0.6300 0.8600 0.0000 C 0 0 0 0 0 0 -3.2100 1.4500 0.0000 O 0 0 0 0 0 0 -3.6100 0.5400 0.0000 C 0 0 0 0 0 0 1.1700 2.7800 0.0000 O 0 0 0 0 0 0 2.3600 1.0600 0.0000 C 0 0 0 0 0 0 2.6600 0.1000 0.0000 C 0 0 0 0 0 0 1.8600 -0.4800 0.0000 N 0 0 0 0 0 0 3.6100 -0.2000 0.0000 O 0 0 0 0 0 0 2.9400 1.8700 0.0000 O 0 0 0 0 0 0 0.7900 -0.8600 0.0000 C 0 0 0 0 0 0 1.4900 -1.5600 0.0000 C 0 0 0 0 0 0 1.2400 -2.5200 0.0000 C 0 0 0 0 0 0 0.2700 -2.7900 0.0000 C 0 0 0 0 0 0 -0.4400 -2.0800 0.0000 C 0 0 0 0 0 0 -0.1800 -1.1200 0.0000 C 0 0 0 0 0 0 0.0200 -3.7600 0.0000 O 0 0 0 0 0 0 1.9500 -3.2300 0.0000 O 0 0 0 0 0 0 1.6900 -4.2000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 18 1 0 2 3 1 0 2 13 2 0 3 4 1 0 3 12 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 13 14 1 0 13 17 1 0 14 15 1 0 14 16 2 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 20 25 1 0 21 22 2 0 21 24 1 0 22 23 1 0 25 26 1 0 M END > (4072) ST090304 > (4072) C19H17NO6 > (4072) 355.347106933594 > (4072) > (4072) 51 > (4072) H > (4072) 10 > (4072) MyriaScreenII > (4072) http://myriascreen.com/ > (4072) C=1(C(c2cc(c(O)cc2)OC)NC(=O)C1O)C(c1ccc(OC)cc1)=O > (4072) 3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-[(4-methoxyphenyl)carbonyl]-3-pyrrol in-2-one > (4072) 7 > (4072) 4 > (4072) 5 > (4072) -3.87691259384155 > (4072) 1.83874773979187 > (4072) 6 > (4072) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 1.2300 0.0900 0.0000 C 0 0 0 0 0 0 1.5400 1.0500 0.0000 C 0 0 0 0 0 0 0.9500 1.8600 0.0000 C 0 0 0 0 0 0 -0.0200 1.6000 0.0000 C 0 0 0 0 0 0 -0.7200 2.3200 0.0000 C 0 0 0 0 0 0 -1.7000 2.0700 0.0000 C 0 0 0 0 0 0 -1.9600 1.1000 0.0000 C 0 0 0 0 0 0 -1.2500 0.3800 0.0000 C 0 0 0 0 0 0 -0.2900 0.6400 0.0000 C 0 0 0 0 0 0 -2.9300 0.8400 0.0000 O 0 0 0 0 0 0 -3.8000 1.3400 0.0000 C 0 0 0 0 0 0 -2.4000 2.7800 0.0000 O 0 0 0 0 0 0 -3.3600 2.5300 0.0000 C 0 0 0 0 0 0 1.2900 2.8000 0.0000 O 0 0 0 0 0 0 2.5400 1.0500 0.0000 C 0 0 0 0 0 0 2.8500 0.0900 0.0000 C 0 0 0 0 0 0 2.0400 -0.4900 0.0000 N 0 0 0 0 0 0 3.8000 -0.2200 0.0000 O 0 0 0 0 0 0 3.1200 1.8600 0.0000 O 0 0 0 0 0 0 0.9600 -0.8700 0.0000 C 0 0 0 0 0 0 1.6600 -1.5800 0.0000 C 0 0 0 0 0 0 1.4000 -2.5400 0.0000 C 0 0 0 0 0 0 0.4300 -2.8000 0.0000 C 0 0 0 0 0 0 -0.2700 -2.0800 0.0000 C 0 0 0 0 0 0 0.0000 -1.1200 0.0000 C 0 0 0 0 0 0 0.1600 -3.7600 0.0000 O 0 0 0 0 0 0 2.1000 -3.2500 0.0000 O 0 0 0 0 0 0 1.8400 -4.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 20 1 0 2 3 1 0 2 15 2 0 3 4 1 0 3 14 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 12 1 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 12 13 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 18 2 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 22 27 1 0 23 24 2 0 23 26 1 0 24 25 1 0 27 28 1 0 M END > (4073) ST090311 > (4073) C20H19NO7 > (4073) 385.373413085938 > (4073) > (4073) 51 > (4073) A > (4073) 11 > (4073) MyriaScreenII > (4073) http://myriascreen.com/ > (4073) C=1(C(c2cc(c(O)cc2)OC)NC(=O)C1O)C(c1cc(c(OC)cc1)OC)=O > (4073) 4-[(3,4-dimethoxyphenyl)carbonyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-py rrolin-2-one > (4073) 8 > (4073) 4 > (4073) 8 > (4073) -3.87459516525269 > (4073) 1.47661137580872 > (4073) 7 > (4073) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.9900 0.0000 C 0 0 0 0 0 0 -0.4400 0.0100 0.0000 N 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.5000 0.0000 C 0 0 0 0 0 0 -0.4400 2.0000 0.0000 N 0 0 0 0 0 0 -1.3000 1.5000 0.0000 C 0 0 0 0 0 0 -1.3100 0.4900 0.0000 C 0 0 0 0 0 0 -0.4400 2.9900 0.0000 C 0 0 0 0 0 0 0.4400 -1.4900 0.0000 C 0 0 0 0 0 0 0.4400 -2.4900 0.0000 C 0 0 0 0 0 0 -0.4300 -2.9900 0.0000 N 0 0 0 0 0 0 -1.3000 -2.4900 0.0000 C 0 0 0 0 0 0 -1.3000 -1.4900 0.0000 N 0 0 0 0 0 0 1.3100 -2.9900 0.0000 Cl 0 0 0 0 0 0 1.3000 -0.9900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 13 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 9 10 1 0 9 15 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 M END > (4074) ST090317 > (4074) C9H14ClN5 > (4074) 227.696563720703 > (4074) > (4074) 51 > (4074) B > (4074) 11 > (4074) MyriaScreenII > (4074) http://myriascreen.com/ > (4074) c1(N2CCN(C)CC2)c(c(ncn1)Cl)N > (4074) 6-chloro-4-(4-methylpiperazinyl)pyrimidine-5-ylamine > (4074) 5 > (4074) 4 > (4074) 0 > (4074) -2.94503426551819 > (4074) 0.152637615799904 > (4074) 0 > (4074) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 0.5600 0.5400 0.0000 C 0 0 0 0 0 0 1.5600 0.5400 0.0000 C 0 0 0 0 0 0 1.8800 -0.4100 0.0000 N 0 0 0 0 0 0 1.0600 -0.9700 0.0000 C 0 0 0 0 0 0 0.2500 -0.4100 0.0000 S 0 0 0 0 0 0 1.0800 -1.9900 0.0000 S 0 0 0 0 0 0 2.8400 -0.7400 0.0000 C 0 0 0 0 0 0 3.0400 -1.7200 0.0000 C 0 0 0 0 0 0 3.9900 -2.0500 0.0000 C 0 0 0 0 0 0 4.7300 -1.4000 0.0000 C 0 0 0 0 0 0 5.7100 -1.6800 0.0000 O 0 0 0 0 0 0 4.5800 -0.4000 0.0000 O 0 0 0 0 0 0 2.1600 1.3600 0.0000 O 0 0 0 0 0 0 0.0600 1.4000 0.0000 C 0 0 0 0 0 0 -0.9400 1.4000 0.0000 C 0 0 0 0 0 0 -1.5400 0.6100 0.0000 O 0 0 0 0 0 0 -2.4800 0.9300 0.0000 C 0 0 0 0 0 0 -2.4300 1.9400 0.0000 C 0 0 0 0 0 0 -1.4700 2.2200 0.0000 C 0 0 0 0 0 0 -3.2900 0.3400 0.0000 C 0 0 0 0 0 0 -3.1800 -0.6500 0.0000 C 0 0 0 0 0 0 -3.9800 -1.2200 0.0000 C 0 0 0 0 0 0 -4.8900 -0.8300 0.0000 C 0 0 0 0 0 0 -5.0100 0.1800 0.0000 C 0 0 0 0 0 0 -4.2000 0.7600 0.0000 C 0 0 0 0 0 0 -5.7100 -1.4200 0.0000 Cl 0 0 0 0 0 0 -3.9000 -2.2200 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 2 0 2 3 1 0 2 13 2 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 14 15 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 23 26 1 0 24 25 2 0 M END > (4075) ST090330 > (4075) C18H13Cl2NO4S2 > (4075) 442.342956542969 > (4075) > (4075) 51 > (4075) C > (4075) 11 > (4075) MyriaScreenII > (4075) http://myriascreen.com/ > (4075) C1(/C(N(CCCC(O)=O)C(S1)=S)=O)=C\c1oc(c2cc(c(Cl)cc2)Cl)cc1 > (4075) 4-(5-{[5-(3,4-dichlorophenyl)(2-furyl)]methylene}-4-oxo-2-thioxo-1,3-thiazolid in-3-yl)butanoic acid > (4075) 5 > (4075) 4 > (4075) 7 > (4075) -5.0349588394165 > (4075) 4.45087051391602 > (4075) 4 > (4075) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.4300 -0.5200 0.0000 C 0 0 0 0 0 0 -2.9200 -1.3700 0.0000 C 0 0 0 0 0 0 -3.9200 -1.3700 0.0000 C 0 0 0 0 0 0 -4.4100 -0.5200 0.0000 C 0 0 0 0 0 0 -3.9300 0.3500 0.0000 C 0 0 0 0 0 0 -2.9300 0.3500 0.0000 C 0 0 0 0 0 0 -4.4200 -2.2500 0.0000 C 0 0 0 0 0 0 -3.9400 -3.1200 0.0000 C 0 0 0 0 0 0 -2.9200 -3.1200 0.0000 C 0 0 0 0 0 0 -2.4300 -2.2500 0.0000 C 0 0 0 0 0 0 -1.4300 -0.5200 0.0000 C 0 0 0 0 0 0 -0.7600 -1.2600 0.0000 O 0 0 0 0 0 0 0.1400 -0.8500 0.0000 C 0 0 0 0 0 0 0.0400 0.1300 0.0000 C 0 0 0 0 0 0 -0.9400 0.3500 0.0000 C 0 0 0 0 0 0 1.0300 -1.3400 0.0000 C 0 0 0 0 0 0 1.9000 -0.8200 0.0000 C 0 0 0 0 0 0 1.8900 0.1900 0.0000 C 0 0 0 0 0 0 2.8300 0.5000 0.0000 N 0 0 0 0 0 0 3.4200 -0.3200 0.0000 C 0 0 0 0 0 0 2.8500 -1.1300 0.0000 S 0 0 0 0 0 0 4.4200 -0.3400 0.0000 S 0 0 0 0 0 0 3.1400 1.4500 0.0000 C 0 0 0 0 0 0 2.4800 2.2000 0.0000 C 0 0 0 0 0 0 2.8500 3.1200 0.0000 O 0 0 0 0 0 0 1.5000 1.9900 0.0000 O 0 0 0 0 0 0 1.0700 0.7900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 2 0 17 18 1 0 17 21 1 0 18 19 1 0 18 27 2 0 19 20 1 0 19 23 1 0 20 21 1 0 20 22 2 0 23 24 1 0 24 25 1 0 24 26 2 0 M END > (4076) ST090335 > (4076) C20H13NO4S2 > (4076) 395.459564208984 > (4076) > (4076) 51 > (4076) D > (4076) 11 > (4076) MyriaScreenII > (4076) http://myriascreen.com/ > (4076) c1(c2c(ccc1)cccc2)c1oc(/C=C2/C(N(CC(O)=O)C(S2)=S)=O)cc1 > (4076) 2-{5-[(5-naphthyl(2-furyl))methylene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acet ic acid > (4076) 5 > (4076) 4 > (4076) 5 > (4076) -4.74577617645264 > (4076) 3.63315892219543 > (4076) 4 > (4076) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 2.2100 0.2800 0.0000 N 0 0 0 0 0 0 2.5000 1.2200 0.0000 C 0 0 0 0 0 0 3.4800 1.1400 0.0000 C 0 0 0 0 0 0 3.8600 2.0400 0.0000 S 0 0 0 0 0 0 3.1100 2.7100 0.0000 C 0 0 0 0 0 0 2.2600 2.2100 0.0000 C 0 0 0 0 0 0 4.7700 1.6200 0.0000 O 0 0 0 0 0 0 4.3700 2.8900 0.0000 O 0 0 0 0 0 0 1.2600 -0.0600 0.0000 C 0 0 0 0 0 0 1.3300 -1.0900 0.0000 C 0 0 0 0 0 0 2.2900 -1.3300 0.0000 S 0 0 0 0 0 0 2.8200 -0.4800 0.0000 C 0 0 0 0 0 0 3.8200 -0.4100 0.0000 S 0 0 0 0 0 0 0.4700 -1.6400 0.0000 C 0 0 0 0 0 0 -0.4500 -1.1900 0.0000 C 0 0 0 0 0 0 -1.3300 -1.6600 0.0000 O 0 0 0 0 0 0 -2.0200 -0.9600 0.0000 C 0 0 0 0 0 0 -1.5800 -0.0600 0.0000 C 0 0 0 0 0 0 -0.6200 -0.2400 0.0000 C 0 0 0 0 0 0 -3.0000 -0.7900 0.0000 C 0 0 0 0 0 0 -3.8900 -1.3200 0.0000 C 0 0 0 0 0 0 -4.7400 -0.8300 0.0000 C 0 0 0 0 0 0 -4.7700 0.1800 0.0000 C 0 0 0 0 0 0 -3.8800 0.6900 0.0000 C 0 0 0 0 0 0 -3.0100 0.2100 0.0000 C 0 0 0 0 0 0 -3.9100 -2.3100 0.0000 N 0 0 0 0 0 0 -3.1000 -2.8900 0.0000 O 0 0 0 0 0 0 -4.7600 -2.8600 0.0000 O 0 0 0 0 0 0 0.4100 0.4900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 12 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 1 0 4 7 2 0 4 8 2 0 5 6 1 0 9 10 1 0 9 29 2 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 26 1 0 22 23 2 0 23 24 1 0 24 25 2 0 26 27 2 0 26 28 1 0 M CHG 2 26 1 28 -1 M END > (4077) ST090343 > (4077) C18H14N2O6S3 > (4077) 450.517028808594 > (4077) > (4077) 51 > (4077) E > (4077) 11 > (4077) MyriaScreenII > (4077) http://myriascreen.com/ > (4077) N1(C2CS(=O)(=O)CC2)C(/C(=C/c2oc(c3c(cccc3)[N+](=O)[O-])cc2)SC1=S)=O > (4077) 3-(5-{[5-(2-nitrophenyl)(2-furyl)]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3- yl)thiolane-1,1-dione > (4077) 8 > (4077) 4 > (4077) 3 > (4077) -4.38164138793945 > (4077) 1.58280611038208 > (4077) 6 > (4077) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 1.0100 -0.0500 0.0000 C 0 0 0 0 0 0 1.0100 0.8500 0.0000 C 0 0 0 0 0 0 2.5700 0.8500 0.0000 N 0 0 0 0 0 0 2.5700 -0.0500 0.0000 C 0 0 0 0 0 0 1.7800 -0.5100 0.0000 S 0 0 0 0 0 0 3.3500 -0.5100 0.0000 S 0 0 0 0 0 0 3.2700 1.5600 0.0000 C 0 0 0 0 0 0 4.2700 1.5600 0.0000 C 0 0 0 0 0 0 4.5700 2.5100 0.0000 C 0 0 0 0 0 0 5.5700 2.5100 0.0000 C 0 0 0 0 0 0 5.8800 1.5600 0.0000 C 0 0 0 0 0 0 5.0700 0.9700 0.0000 O 0 0 0 0 0 0 0.3000 1.5600 0.0000 O 0 0 0 0 0 0 0.5100 -0.9100 0.0000 C 0 0 0 0 0 0 -0.4800 -0.9100 0.0000 C 0 0 0 0 0 0 -1.2900 -1.5000 0.0000 O 0 0 0 0 0 0 -2.1100 -0.9100 0.0000 C 0 0 0 0 0 0 -1.7900 0.0400 0.0000 C 0 0 0 0 0 0 -0.8000 0.0400 0.0000 C 0 0 0 0 0 0 -3.0500 -1.2300 0.0000 C 0 0 0 0 0 0 -3.7800 -0.5500 0.0000 C 0 0 0 0 0 0 -4.7300 -0.8600 0.0000 C 0 0 0 0 0 0 -4.9300 -1.8300 0.0000 C 0 0 0 0 0 0 -4.1800 -2.5100 0.0000 C 0 0 0 0 0 0 -3.2400 -2.2000 0.0000 C 0 0 0 0 0 0 -5.8800 -2.1500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 2 0 2 3 1 0 2 13 2 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 11 12 1 0 14 15 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 M END > (4078) ST090346 > (4078) C19H12ClNO3S2 > (4078) 401.893920898438 > (4078) > (4078) 51 > (4078) F > (4078) 11 > (4078) MyriaScreenII > (4078) http://myriascreen.com/ > (4078) C1(/C(N(Cc2ccco2)C(S1)=S)=O)=C/c1oc(c2ccc(Cl)cc2)cc1 > (4078) 5-{[5-(4-chlorophenyl)(2-furyl)]methylene}-3-(2-furylmethyl)-2-thioxo-1,3-thia zolidin-4-one > (4078) 4 > (4078) 4 > (4078) 3 > (4078) -5.24592542648315 > (4078) 4.99072313308716 > (4078) 3 > (4078) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 1.0100 -0.0500 0.0000 C 0 0 0 0 0 0 1.0100 0.8500 0.0000 C 0 0 0 0 0 0 2.5700 0.8500 0.0000 N 0 0 0 0 0 0 2.5700 -0.0500 0.0000 C 0 0 0 0 0 0 1.7800 -0.5100 0.0000 S 0 0 0 0 0 0 3.3500 -0.5100 0.0000 S 0 0 0 0 0 0 3.2700 1.5500 0.0000 C 0 0 0 0 0 0 4.2700 1.5500 0.0000 C 0 0 0 0 0 0 4.5700 2.5100 0.0000 C 0 0 0 0 0 0 5.5600 2.5100 0.0000 C 0 0 0 0 0 0 5.8800 1.5500 0.0000 C 0 0 0 0 0 0 5.0700 0.9700 0.0000 O 0 0 0 0 0 0 0.3000 1.5500 0.0000 O 0 0 0 0 0 0 0.5100 -0.9200 0.0000 C 0 0 0 0 0 0 -0.4800 -0.9200 0.0000 C 0 0 0 0 0 0 -1.2900 -1.5000 0.0000 O 0 0 0 0 0 0 -2.1100 -0.9200 0.0000 C 0 0 0 0 0 0 -1.7900 0.0400 0.0000 C 0 0 0 0 0 0 -0.8000 0.0400 0.0000 C 0 0 0 0 0 0 -3.0400 -1.2300 0.0000 C 0 0 0 0 0 0 -3.7800 -0.5600 0.0000 C 0 0 0 0 0 0 -4.7300 -0.8700 0.0000 C 0 0 0 0 0 0 -4.9300 -1.8400 0.0000 C 0 0 0 0 0 0 -4.1800 -2.5100 0.0000 C 0 0 0 0 0 0 -3.2400 -2.1900 0.0000 C 0 0 0 0 0 0 -5.8800 -2.1500 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 2 0 2 3 1 0 2 13 2 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 11 12 1 0 14 15 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 M END > (4079) ST090347 > (4079) C19H12BrNO3S2 > (4079) 446.34521484375 > (4079) > (4079) 51 > (4079) G > (4079) 11 > (4079) MyriaScreenII > (4079) http://myriascreen.com/ > (4079) C1(/C(N(Cc2ccco2)C(S1)=S)=O)=C/c1oc(c2ccc(Br)cc2)cc1 > (4079) 5-{[5-(4-bromophenyl)(2-furyl)]methylene}-3-(2-furylmethyl)-2-thioxo-1,3-thiaz olidin-4-one > (4079) 4 > (4079) 4 > (4079) 3 > (4079) -5.32763004302979 > (4079) 5.17161178588867 > (4079) 3 > (4079) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.4600 0.0700 0.0000 C 0 0 0 0 0 0 -0.4600 1.0300 0.0000 N 0 0 0 0 0 0 1.1600 1.0300 0.0000 C 0 0 0 0 0 0 1.9000 1.7600 0.0000 C 0 0 0 0 0 0 1.6300 2.7600 0.0000 O 0 0 0 0 0 0 2.9100 1.4900 0.0000 O 0 0 0 0 0 0 1.1600 0.0700 0.0000 C 0 0 0 0 0 0 0.3500 -0.3900 0.0000 S 0 0 0 0 0 0 -1.2800 -0.3900 0.0000 C 0 0 0 0 0 0 -1.2800 -1.3200 0.0000 C 0 0 0 0 0 0 -2.0900 -1.8100 0.0000 C 0 0 0 0 0 0 -2.0900 -2.7600 0.0000 O 0 0 0 0 0 0 -2.9100 -1.3300 0.0000 C 0 0 0 0 0 0 -2.9100 -0.3900 0.0000 C 0 0 0 0 0 0 -2.1000 0.0800 0.0000 C 0 0 0 0 0 0 -0.4700 -1.7900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 9 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 1 0 9 10 1 0 9 15 2 0 10 11 2 0 10 16 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 M END > (4080) ST090417 > (4080) C10H11NO4S > (4080) 241.267684936523 > (4080) > (4080) 51 > (4080) H > (4080) 11 > (4080) MyriaScreenII > (4080) http://myriascreen.com/ > (4080) N1C(c2c(c(O)ccc2)O)SCC1C(=O)O > (4080) 2-(2,3-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid > (4080) 5 > (4080) 4 > (4080) 5 > (4080) -2.74110722541809 > (4080) 0.817090570926666 > (4080) 4 > (4080) 4 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 N 0 0 0 0 0 0 -0.4200 -1.7000 0.0000 N 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 O 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 2.9400 -1.7000 0.0000 C 0 0 0 0 0 0 3.7800 -1.2100 0.0000 C 0 0 0 0 0 0 3.7800 -0.2400 0.0000 C 0 0 0 0 0 0 2.9400 0.2400 0.0000 C 0 0 0 0 0 0 4.6200 -1.7000 0.0000 F 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 1.7000 0.0000 C 0 0 0 0 0 0 -3.7800 1.2100 0.0000 C 0 0 0 0 0 0 -3.7800 0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6200 1.7000 0.0000 O 0 0 0 0 0 0 -1.2600 1.7000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 19 1 0 15 16 1 0 15 21 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (4081) R980153 > (4081) C15H11FN2O3 > (4081) 286.262420654297 > (4081) > (4081) 52 > (4081) A > (4081) 2 > (4081) MyriaScreenII > (4081) http://myriascreen.com/ > (4081) c1(n[nH]cc1Oc1ccc(cc1)F)c1c(cc(cc1)O)O > (4081) 4-[4-(4-fluorophenoxy)pyrazol-3-yl]benzene-1,3-diol > (4081) 5 > (4081) 4 > (4081) 4 > (4081) -3.71942067146301 > (4081) 3.02293062210083 > (4081) 3 > (4081) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -4.1100 0.9500 0.0000 C 0 0 0 0 0 0 -4.1100 0.0000 0.0000 C 0 0 0 0 0 0 -3.2900 -0.4700 0.0000 N 0 0 0 0 0 0 -2.4600 0.0000 0.0000 C 0 0 0 0 0 0 -2.4600 0.9500 0.0000 N 0 0 0 0 0 0 -1.6400 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8200 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 0.8200 0.0000 0.0000 C 0 0 0 0 0 0 1.6400 -0.4700 0.0000 C 0 0 0 0 0 0 2.4600 0.0000 0.0000 C 0 0 0 0 0 0 3.2900 -0.4700 0.0000 N 0 0 0 0 0 0 4.1100 0.0000 0.0000 C 0 0 0 0 0 0 4.1100 0.9500 0.0000 C 0 0 0 0 0 0 2.4600 0.9500 0.0000 N 0 0 0 0 0 0 4.9300 1.4200 0.0000 C 0 0 0 0 0 0 5.7500 0.9500 0.0000 C 0 0 0 0 0 0 5.7500 0.0000 0.0000 C 0 0 0 0 0 0 4.9300 -0.4700 0.0000 C 0 0 0 0 0 0 0.0000 -1.4200 0.0000 O 0 0 0 0 0 0 -4.9300 -0.4700 0.0000 C 0 0 0 0 0 0 -5.7500 0.0000 0.0000 C 0 0 0 0 0 0 -5.7500 0.9500 0.0000 C 0 0 0 0 0 0 -4.9300 1.4200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 2 0 13 19 1 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (4082) R993077 > (4082) C19H18N4O > (4082) 318.378265380859 > (4082) > (4082) 52 > (4082) B > (4082) 2 > (4082) MyriaScreenII > (4082) http://myriascreen.com/ > (4082) c12c([nH]c(n2)CCC(CCc2[nH]c3c(cccc3)n2)=O)cccc1 > (4082) 1,5-dibenzimidazol-2-ylpentan-3-one > (4082) 5 > (4082) 4 > (4082) 4 > (4082) -4.79257297515869 > (4082) 4.45633125305176 > (4082) 1 > (4082) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 S 0 0 0 0 0 0 0.8700 0.0000 0.0000 N 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 O 0 0 0 0 0 0 2.6000 1.0000 0.0000 O 0 0 0 0 0 0 1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0.0000 0.5000 0.0000 O 0 0 0 0 0 0 -3.4600 1.5000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 14 2 0 7 15 2 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 10 12 2 0 M END > (4083) R993107 > (4083) C9H10ClNO4S > (4083) 263.701446533203 > (4083) > (4083) 52 > (4083) C > (4083) 2 > (4083) MyriaScreenII > (4083) http://myriascreen.com/ > (4083) c1(ccc(cc1)S(NC(C(O)=O)C)(=O)=O)Cl > (4083) 2-{[(4-chlorophenyl)sulfonyl]amino}propanoic acid > (4083) 5 > (4083) 4 > (4083) 3 > (4083) -3.22439408302307 > (4083) 1.49154376983643 > (4083) 4 > (4083) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 N 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 -0.8700 2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0.8700 -0.5000 0.0000 S 0 0 0 0 0 0 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 4.3300 -2.5000 0.0000 N 0 0 0 0 0 0 -3.4600 1.0000 0.0000 O 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 20 21 1 0 21 22 1 0 M END > (4084) R993271 > (4084) C13H16N4O4S > (4084) 324.360595703125 > (4084) > (4084) 52 > (4084) D > (4084) 2 > (4084) MyriaScreenII > (4084) http://myriascreen.com/ > (4084) c1(cnc(nc1OC)NS(=O)(=O)c1ccc(cc1)N)OCC > (4084) [(4-aminophenyl)sulfonyl](5-ethoxy-4-methoxypyrimidin-2-yl)amine > (4084) 8 > (4084) 4 > (4084) 3 > (4084) -3.34215116500854 > (4084) 0.598508894443512 > (4084) 4 > (4084) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 N 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 N 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 O 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 N 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 0.0000 0.0000 C 0 0 0 0 0 0 4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 5.2000 -1.5000 0.0000 F 0 0 0 0 0 0 0.8700 -1.0000 0.0000 O 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -5.2000 0.5000 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 18 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 M END > (4085) R995401 > (4085) C16H11F2N3O2 > (4085) 315.279174804688 > (4085) > (4085) 52 > (4085) E > (4085) 2 > (4085) MyriaScreenII > (4085) http://myriascreen.com/ > (4085) c12c(ncn(c1=O)CC(Nc1ccc(cc1)F)=O)ccc(c2)F > (4085) 2-(6-fluoro-4-oxo(3-hydroquinazolin-3-yl))-N-(4-fluorophenyl)acetamide > (4085) 5 > (4085) 4 > (4085) 2 > (4085) -3.65963792800903 > (4085) 1.33306980133057 > (4085) 2 > (4085) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 37 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.9600 0.0000 N 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 1.2500 1.9200 0.0000 C 0 0 0 0 0 0 2.0800 2.4000 0.0000 C 0 0 0 0 0 0 2.9200 1.9200 0.0000 C 0 0 0 0 0 0 2.9200 0.9600 0.0000 C 0 0 0 0 0 0 2.0800 0.4800 0.0000 C 0 0 0 0 0 0 3.7500 2.4000 0.0000 O 0 0 0 0 0 0 3.7500 3.3700 0.0000 C 0 0 0 0 0 0 2.9200 3.8500 0.0000 O 0 0 0 0 0 0 1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 2.9200 -0.9600 0.0000 C 0 0 0 0 0 0 2.9200 -1.9200 0.0000 C 0 0 0 0 0 0 2.0800 -2.4000 0.0000 C 0 0 0 0 0 0 1.2500 -1.9200 0.0000 C 0 0 0 0 0 0 2.9200 -3.8500 0.0000 O 0 0 0 0 0 0 3.7500 -3.3700 0.0000 C 0 0 0 0 0 0 3.7500 -2.4000 0.0000 O 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 C 0 0 0 0 0 0 -2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9200 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 0.9600 0.0000 C 0 0 0 0 0 0 -3.7500 0.9600 0.0000 C 0 0 0 0 0 0 -3.7500 1.9200 0.0000 O 0 0 0 0 0 0 -4.5800 0.4800 0.0000 O 0 0 0 0 0 0 -3.7500 -0.9600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 2 0 4 5 1 0 4 16 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 14 15 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 25 26 2 0 26 27 1 0 26 32 1 0 27 28 2 0 27 29 1 0 29 30 1 0 29 31 2 0 M END > (4086) R999628 > (4086) C23H14N2O7 > (4086) 430.373443603516 > (4086) > (4086) 52 > (4086) F > (4086) 2 > (4086) MyriaScreenII > (4086) http://myriascreen.com/ > (4086) c12c(nc(c(n1)c1cc3c(cc1)OCO3)c1ccc3c(c1)OCO3)cc(c(c2)C(O)=O)O > (4086) 3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-(2H-benzo[d]1,3-dioxolen-5-yl)-7-hydrox yquinoxaline-6-carboxylic acid > (4086) 9 > (4086) 4 > (4086) 5 > (4086) -4.44714593887329 > (4086) 2.85807275772095 > (4086) 7 > (4086) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 N 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 2.1600 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 O 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 2.1600 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 3.0300 -2.5000 0.0000 O 0 0 0 0 0 0 3.9000 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (4087) R999652 > (4087) C22H18N2O2 > (4087) 342.397186279297 > (4087) > (4087) 52 > (4087) G > (4087) 2 > (4087) MyriaScreenII > (4087) http://myriascreen.com/ > (4087) c12c(nc(c(n1)c1ccc(cc1)OC)c1ccc(cc1)OC)cccc2 > (4087) 4-methoxy-1-[3-(4-methoxyphenyl)quinoxalin-2-yl]benzene > (4087) 4 > (4087) 4 > (4087) 0 > (4087) -5.20274639129639 > (4087) 4.99221324920654 > (4087) 2 > (4087) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -2.8400 -1.7900 0.0000 O 0 0 0 0 0 0 -3.6700 -1.3100 0.0000 C 0 0 0 0 0 0 -3.6700 -0.3400 0.0000 C 0 0 0 0 0 0 -2.0000 -0.3400 0.0000 C 0 0 0 0 0 0 -2.0100 -1.3100 0.0000 N 0 0 0 0 0 0 -1.1600 0.1400 0.0000 N 0 0 0 0 0 0 -0.3300 -0.3400 0.0000 C 0 0 0 0 0 0 -0.3300 -1.3100 0.0000 O 0 0 0 0 0 0 0.5100 0.1400 0.0000 C 0 0 0 0 0 0 1.3400 -0.3400 0.0000 N 0 0 0 0 0 0 2.1800 0.1400 0.0000 C 0 0 0 0 0 0 2.1800 1.1100 0.0000 C 0 0 0 0 0 0 2.8600 1.7900 0.0000 C 0 0 0 0 0 0 3.8300 1.7900 0.0000 C 0 0 0 0 0 0 4.5100 1.1100 0.0000 C 0 0 0 0 0 0 4.5100 0.1400 0.0000 C 0 0 0 0 0 0 3.8300 -0.5400 0.0000 C 0 0 0 0 0 0 2.8600 -0.5400 0.0000 C 0 0 0 0 0 0 -4.5100 -1.7900 0.0000 C 0 0 0 0 0 0 1.4600 -1.4500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 19 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 18 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (4088) R999733 > (4088) C14H24ClN3O2 > (4088) 301.816284179688 > (4088) > (4088) 52 > (4088) H > (4088) 2 > (4088) MyriaScreenII > (4088) http://myriascreen.com/ > (4088) o1c(cc(n1)NC(=O)CNC1CCCCCCC1)C.Cl > (4088) 2-(cyclooctylamino)-N-(5-methylisoxazol-3-yl)acetamide, chloride > (4088) 5 > (4088) 4 > (4088) 3 > (4088) -4.10167694091797 > (4088) 3.06067442893982 > (4088) 2 > (4088) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.4600 1.4700 0.0000 C 0 0 0 0 0 0 -1.5000 1.4700 0.0000 C 0 0 0 0 0 0 -0.4600 0.5900 0.0000 N 0 0 0 0 0 0 0.0400 0.0900 0.0000 C 0 0 0 0 0 0 0.0400 -0.8000 0.0000 C 0 0 0 0 0 0 0.9600 -1.3300 0.0000 O 0 0 0 0 0 0 1.8500 -0.8200 0.0000 C 0 0 0 0 0 0 2.5200 -1.2000 0.0000 O 0 0 0 0 0 0 1.8500 0.0900 0.0000 C 0 0 0 0 0 0 0.0400 -1.5900 0.0000 C 0 0 0 0 0 0 -0.7300 -2.3500 0.0000 C 0 0 0 0 0 0 -1.8300 -2.3500 0.0000 C 0 0 0 0 0 0 -2.5200 -1.6700 0.0000 C 0 0 0 0 0 0 -2.5200 -0.8100 0.0000 C 0 0 0 0 0 0 -1.8000 -0.0900 0.0000 C 0 0 0 0 0 0 -0.6700 -0.0900 0.0000 C 0 0 0 0 0 0 -0.4600 2.3500 0.0000 C 0 0 0 0 0 0 0.6100 1.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 17 1 0 1 18 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 10 1 0 5 16 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (4089) S100668 > (4089) C15H25NO2 > (4089) 251.369033813477 > (4089) > (4089) 52 > (4089) A > (4089) 3 > (4089) MyriaScreenII > (4089) http://myriascreen.com/ > (4089) C(C)(NC=1C2(OC(=O)C1)CCCCCCC2)(C)C > (4089) 4-[(tert-butyl)amino]-1-oxaspiro[4.7]dodec-3-en-2-one > (4089) 3 > (4089) 4 > (4089) 0 > (4089) -4.46339988708496 > (4089) 4.45199728012085 > (4089) 2 > (4089) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.4400 -0.8800 0.0000 C 0 0 0 0 0 0 1.2100 -1.3400 0.0000 O 0 0 0 0 0 0 0.1000 -0.2900 0.0000 C 0 0 0 0 0 0 -0.9400 0.1000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.1100 0.0000 C 0 0 0 0 0 0 -1.7300 0.6700 0.0000 C 0 0 0 0 0 0 -0.5800 0.9600 0.0000 C 0 0 0 0 0 0 0.4200 0.5100 0.0000 C 0 0 0 0 0 0 1.1200 0.9200 0.0000 C 0 0 0 0 0 0 1.8600 0.4800 0.0000 O 0 0 0 0 0 0 1.6500 1.8300 0.0000 O 0 0 0 0 0 0 -0.9400 1.5900 0.0000 C 0 0 0 0 0 0 -0.1200 -1.8200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 13 1 0 3 4 1 0 3 8 2 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > (4090) S101672 > (4090) C9H10O4 > (4090) 182.175994873047 > (4090) > (4090) 52 > (4090) B > (4090) 3 > (4090) MyriaScreenII > (4090) http://myriascreen.com/ > (4090) C(=O)(C=1C2CCC(C1C(=O)O)C2)O > (4090) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid > (4090) 4 > (4090) 4 > (4090) 4 > (4090) -2.81665062904358 > (4090) 1.50711989402771 > (4090) 4 > (4090) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 24 0 0 0 0 0 0 0 0999 V2000 2.6000 0.6600 0.0000 O 0 0 0 0 0 0 2.2800 0.1200 0.0000 C 0 0 0 0 0 0 1.4100 0.1000 0.0000 C 0 0 0 0 0 0 0.4800 0.5400 0.0000 C 0 0 0 0 0 0 -0.8700 0.5400 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2100 0.0000 C 0 0 0 0 0 0 0.1100 -0.2100 0.0000 C 0 0 0 0 0 0 1.1700 -0.7300 0.0000 C 0 0 0 0 0 0 1.8800 -1.2200 0.0000 C 0 0 0 0 0 0 2.5700 -0.6900 0.0000 C 0 0 0 0 0 0 1.9200 -2.0300 0.0000 C 0 0 0 0 0 0 1.1700 -2.4700 0.0000 C 0 0 0 0 0 0 0.4100 -2.0300 0.0000 C 0 0 0 0 0 0 0.4100 -1.1600 0.0000 C 0 0 0 0 0 0 0.1100 1.9200 0.0000 C 0 0 0 0 0 0 0.9700 2.4700 0.0000 O 0 0 0 0 0 0 -2.1700 -0.2100 0.0000 C 0 0 0 0 0 0 -2.6000 0.5400 0.0000 C 0 0 0 0 0 0 -2.1700 1.2800 0.0000 C 0 0 0 0 0 0 -1.3000 1.2800 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 10 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 15 1 0 5 6 2 0 5 20 1 0 6 7 1 0 6 17 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 2 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (4091) S108251 > (4091) C18H20O2 > (4091) 268.355590820313 > (4091) > (4091) 52 > (4091) C > (4091) 3 > (4091) MyriaScreenII > (4091) http://myriascreen.com/ > (4091) O=C1C2C3C4=C(C(C52C(=C1)CCCC5)C3=O)CCCC4 > (4091) pentacyclo[9.6.1.0<2,7>.0<2,10>.0<12,17>]octadeca-7,12(17)-diene-9,18-dione > (4091) 2 > (4091) 4 > (4091) 0 > (4091) -4.54050064086914 > (4091) 4.24997711181641 > (4091) 2 > (4091) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 1.1900 -0.9900 0.0000 C 0 0 0 0 0 0 1.9300 -1.3100 0.0000 S 0 0 0 0 0 0 1.1200 0.0900 0.0000 N 0 0 0 0 0 0 0.2700 0.5800 0.0000 N 0 0 0 0 0 0 -0.3300 0.2400 0.0000 C 0 0 0 0 0 0 -0.3300 -0.6600 0.0000 C 0 0 0 0 0 0 -1.1700 -0.8600 0.0000 C 0 0 0 0 0 0 -2.4100 -0.4300 0.0000 C 0 0 0 0 0 0 -3.0400 -1.0600 0.0000 C 0 0 0 0 0 0 -2.0600 -1.0100 0.0000 C 0 0 0 0 0 0 -0.7500 -1.3900 0.0000 C 0 0 0 0 0 0 -2.0600 0.3500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7900 0.0000 C 0 0 0 0 0 0 -2.4100 0.3200 0.0000 C 0 0 0 0 0 0 0.8100 -1.8600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 13 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 8 14 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 M END > (4092) S10872 > (4092) C11H17N3S > (4092) 223.342193603516 > (4092) > (4092) 52 > (4092) D > (4092) 3 > (4092) MyriaScreenII > (4092) http://myriascreen.com/ > (4092) C(=S)(N =C1/C2CC3CC(C2)CC1C3)N > (4092) [(adamantan-2-ylideneazamethyl)amino]aminomethane-1-thione > (4092) 3 > (4092) 4 > (4092) 1 > (4092) -3.65578436851501 > (4092) 2.88061928749084 > (4092) 0 > (4092) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 1 0 0 0 0 0999 V2000 -3.5900 1.0300 0.0000 Br 0 0 0 0 0 0 -2.6400 0.4900 0.0000 C 0 0 0 0 0 0 -2.6400 -0.5100 0.0000 C 0 0 0 0 0 0 -3.5800 -1.0600 0.0000 Br 0 0 0 0 0 0 -1.7800 -1.0200 0.0000 C 0 0 0 0 0 0 -0.9100 -0.5100 0.0000 C 0 0 0 0 0 0 -0.9100 0.4800 0.0000 C 0 0 0 0 0 0 -1.7800 0.9800 0.0000 C 0 0 0 0 0 0 -1.7800 1.6300 0.0000 C 0 0 0 0 0 0 -0.0400 0.9800 0.0000 C 0 0 1 0 0 0 -0.0400 -0.0100 0.0000 N 0 0 0 0 0 0 2.7700 -0.0100 0.0000 N 0 0 0 0 0 0 3.4600 -0.7000 0.0000 C 0 0 0 0 0 0 3.5900 0.4800 0.0000 C 0 0 0 0 0 0 -0.0400 -1.0200 0.0000 C 0 0 2 0 0 0 0.8200 -0.5100 0.0000 C 0 0 0 0 0 0 0.8200 0.4800 0.0000 C 0 0 0 0 0 0 1.5000 0.8700 0.0000 C 0 0 0 0 0 0 1.4900 -0.9000 0.0000 C 0 0 0 0 0 0 -0.0400 -1.6300 0.0000 C 0 0 0 0 0 0 -0.0400 1.6300 0.0000 C 0 0 0 0 0 0 -1.7800 -1.6300 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 8 2 0 3 4 1 0 3 5 2 0 5 6 1 0 5 22 1 0 6 7 2 0 15 6 1 0 7 8 1 0 10 7 1 0 8 9 1 0 10 11 1 0 10 17 1 0 10 21 1 1 11 12 1 0 15 11 1 0 12 13 1 0 12 14 1 0 15 16 1 0 15 20 1 1 16 17 2 0 16 19 1 0 17 18 1 0 M END > (4093) S111317 > (4093) C18H24Br2N2 > (4093) 428.210052490234 > (4093) > (4093) 52 > (4093) E > (4093) 3 > (4093) MyriaScreenII > (4093) http://myriascreen.com/ > (4093) Brc1c(Br)c(c2c(c1C)[C@]1(N([C@@]2(C(=C1C)C)C)N(C)C)C)C > (4093) ((1S,8R)-4,5-dibromo-1,3,6,8,9,10-hexamethyl-11-azatricyclo[6.2.1.0<2,7>]undec a-2(7),3,5,9-tetraen-11-yl)dimethylamine > (4093) 2 > (4093) 3 > (4093) 0 > (4093) -6.06777715682983 > (4093) 8.18932437896729 > (4093) 0 > (4093) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 28 0 0 1 0 0 0 0 0999 V2000 0.7400 0.0600 0.0000 N 0 0 0 0 0 0 0.7400 0.9900 0.0000 C 0 0 2 0 0 0 -0.1200 0.5000 0.0000 C 0 0 0 0 0 0 -0.9700 0.9900 0.0000 C 0 0 0 0 0 0 -1.8300 0.5000 0.0000 C 0 0 0 0 0 0 -1.8300 -0.4900 0.0000 C 0 0 0 0 0 0 -0.9700 -0.9900 0.0000 C 0 0 0 0 0 0 -0.1200 -0.4900 0.0000 C 0 0 0 0 0 0 0.7400 -0.9900 0.0000 C 0 0 1 0 0 0 1.5900 -0.4900 0.0000 C 0 0 0 0 0 0 1.5900 0.4900 0.0000 C 0 0 0 0 0 0 2.4500 0.9900 0.0000 C 0 0 0 0 0 0 2.4500 1.9800 0.0000 C 0 0 0 0 0 0 1.5900 2.4700 0.0000 C 0 0 0 0 0 0 0.7400 1.9800 0.0000 C 0 0 0 0 0 0 2.4500 -0.9900 0.0000 C 0 0 0 0 0 0 2.4500 -1.9800 0.0000 C 0 0 0 0 0 0 1.5900 -2.4700 0.0000 C 0 0 0 0 0 0 0.7400 -1.9800 0.0000 C 0 0 0 0 0 0 -0.9700 -1.5900 0.0000 C 0 0 0 0 0 0 -2.4900 -1.3600 0.0000 C 0 0 0 0 0 0 -2.5100 1.3800 0.0000 C 0 0 0 0 0 0 -0.9700 1.6700 0.0000 C 0 0 0 0 0 0 2.5100 0.0600 0.0000 C 0 0 0 0 0 0 2 1 1 0 9 1 1 0 1 24 1 0 2 3 1 0 2 11 1 0 2 15 1 1 3 4 1 0 3 8 2 0 4 5 2 0 4 23 1 0 5 6 1 0 5 22 1 0 6 7 2 0 6 21 1 0 7 8 1 0 7 20 1 0 9 8 1 0 9 10 1 0 9 19 1 1 10 11 2 0 10 16 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (4094) S112011 > (4094) C23H31N > (4094) 321.505889892578 > (4094) > (4094) 52 > (4094) F > (4094) 3 > (4094) MyriaScreenII > (4094) http://myriascreen.com/ > (4094) N1([C@@]23c4c(c(c(c(c4C)C)C)C)[C@@]41C(=C2CCCC3)CCCC4)C > (4094) (1S,12R)-14,15,16,17,19-pentamethyl-19-azapentacyclo[10.6.1.0<1,6>.0<7,12>.0<1 3,18>]nonadeca-6,13(18),14,16-tetraene > (4094) 1 > (4094) 3 > (4094) 0 > (4094) -6.19857549667358 > (4094) 8.42568111419678 > (4094) 0 > (4094) 0 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.7100 0.0000 C 0 0 0 0 0 0 -1.2600 1.5000 0.0000 O 0 0 0 0 0 0 -2.2100 0.0300 0.0000 C 0 0 0 0 0 0 -0.3000 0.0300 0.0000 N 0 0 0 0 0 0 0.9800 0.0300 0.0000 C 0 0 0 0 0 0 1.7900 1.0100 0.0000 C 0 0 0 0 0 0 1.3700 1.7400 0.0000 C 0 0 0 0 0 0 2.2100 1.7400 0.0000 C 0 0 0 0 0 0 1.7900 -1.0300 0.0000 C 0 0 0 0 0 0 2.2000 -1.7400 0.0000 C 0 0 0 0 0 0 1.3800 -1.7400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 4 5 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 8 1 0 7 8 1 0 9 10 1 0 9 11 1 0 10 11 1 0 M END > (4095) S112224 > (4095) C9H15NO > (4095) 153.224243164063 > (4095) > (4095) 52 > (4095) G > (4095) 3 > (4095) MyriaScreenII > (4095) http://myriascreen.com/ > (4095) C(=O)(C)NC(C1CC1)C1CC1 > (4095) N-(dicyclopropylmethyl)acetamide > (4095) 2 > (4095) 4 > (4095) 3 > (4095) -3.18636679649353 > (4095) 1.94271039962769 > (4095) 1 > (4095) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 1.7700 0.0200 0.0000 O 0 0 0 0 0 0 1.2200 0.6000 0.0000 C 0 0 0 0 0 0 -0.0500 0.1000 0.0000 C 0 0 0 0 0 0 -0.3000 -0.6600 0.0000 C 0 0 0 0 0 0 0.3600 -1.2300 0.0000 C 0 0 0 0 0 0 1.1500 -1.1100 0.0000 O 0 0 0 0 0 0 -0.0800 -2.2100 0.0000 O 0 0 0 0 0 0 0.5500 -3.0000 0.0000 C 0 0 0 0 0 0 -1.2700 -0.3000 0.0000 C 0 0 0 0 0 0 -1.2700 1.0000 0.0000 C 0 0 0 0 0 0 -0.9700 1.5300 0.0000 C 0 0 0 0 0 0 -0.1000 2.0300 0.0000 O 0 0 0 0 0 0 -0.9700 0.4500 0.0000 C 0 0 0 0 0 0 -1.9600 0.2800 0.0000 C 0 0 0 0 0 0 -2.3100 -0.5100 0.0000 C 0 0 0 0 0 0 -3.1800 -1.0100 0.0000 C 0 0 0 0 0 0 -2.9700 0.2800 0.0000 C 0 0 0 0 0 0 -0.1000 0.9500 0.0000 C 0 0 0 0 0 0 -2.2800 1.0000 0.0000 C 0 0 0 0 0 0 -1.7700 1.8700 0.0000 C 0 0 0 0 0 0 -1.8500 -1.3200 0.0000 C 0 0 0 0 0 0 1.5400 1.5100 0.0000 O 0 0 0 0 0 0 0.9700 2.5500 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 22 1 0 3 4 2 0 3 13 1 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 9 10 1 0 9 15 1 0 9 21 1 0 10 11 1 0 10 19 1 0 10 20 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 18 1 0 14 15 2 0 14 17 1 0 15 16 1 0 22 23 1 0 M END > (4096) S113557 > (4096) C18H24O5 > (4096) 320.385559082031 > (4096) > (4096) 52 > (4096) H > (4096) 3 > (4096) MyriaScreenII > (4096) http://myriascreen.com/ > (4096) O=C(C1=C(C(=O)OC)C2(C(C(=O)C1(C(=C2C)C)C)(C)C)C)OC > (4096) methyl 3-(methoxycarbonyl)-1,4,5,6,7,7-hexamethyl-8-oxobicyclo[2.2.2]octa-2,5- diene-2-carboxylate > (4096) 5 > (4096) 4 > (4096) 4 > (4096) -4.63262176513672 > (4096) 3.9348292350769 > (4096) 5 > (4096) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 24 0 0 0 0 0 0 0 0999 V2000 -2.2300 0.6700 0.0000 C 0 0 0 0 0 0 -2.6700 -0.1100 0.0000 O 0 0 0 0 0 0 -2.6900 1.4500 0.0000 O 0 0 0 0 0 0 -3.7700 1.4500 0.0000 C 0 0 0 0 0 0 -4.3200 2.3800 0.0000 C 0 0 0 0 0 0 -1.2600 0.4100 0.0000 C 0 0 0 0 0 0 -0.3600 0.9300 0.0000 C 0 0 0 0 0 0 0.2900 0.2900 0.0000 C 0 0 0 0 0 0 0.2900 -0.5700 0.0000 C 0 0 0 0 0 0 1.2200 -1.1100 0.0000 N 0 0 0 0 0 0 2.1600 -0.5700 0.0000 C 0 0 0 0 0 0 2.8300 -0.9500 0.0000 C 0 0 0 0 0 0 2.8300 -0.1000 0.0000 O 0 0 0 0 0 0 3.8100 -0.3900 0.0000 C 0 0 0 0 0 0 4.8900 -0.3900 0.0000 C 0 0 0 0 0 0 3.8100 0.6900 0.0000 C 0 0 0 0 0 0 3.8100 -1.4700 0.0000 C 0 0 0 0 0 0 2.1600 0.2900 0.0000 C 0 0 0 0 0 0 2.6600 0.7900 0.0000 C 0 0 0 0 0 0 -0.3100 -1.1700 0.0000 C 0 0 0 0 0 0 -1.2500 -0.6300 0.0000 O 0 0 0 0 0 0 -2.3400 -1.2600 0.0000 C 0 0 0 0 0 0 -2.3400 -0.3700 0.0000 O 0 0 0 0 0 0 -3.4300 -1.2600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 6 1 0 3 4 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 18 1 0 9 10 1 0 9 20 1 0 10 11 1 0 11 12 1 0 11 18 2 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 18 19 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 M END > (4097) S114936 > (4097) C18H27NO5 > (4097) 337.416107177734 > (4097) > (4097) 52 > (4097) A > (4097) 4 > (4097) MyriaScreenII > (4097) http://myriascreen.com/ > (4097) C(=O)(OCC)CCc1c([nH]c(C(=O)C(C)(C)C)c1C)COC(=O)C > (4097) ethyl 3-[2-(acetyloxymethyl)-5-(2,2-dimethylpropanoyl)-4-methylpyrrol-3-yl]pro panoate > (4097) 6 > (4097) 4 > (4097) 9 > (4097) -4.37178707122803 > (4097) 3.00984144210815 > (4097) 5 > (4097) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.5700 0.2000 0.0000 C 0 0 0 0 0 0 -0.5700 1.0800 0.0000 O 0 0 0 0 0 0 -1.4500 -0.3100 0.0000 C 0 0 0 0 0 0 -1.9400 0.5300 0.0000 C 0 0 0 0 0 0 -2.9200 0.5300 0.0000 C 0 0 0 0 0 0 -3.4000 -0.3100 0.0000 C 0 0 0 0 0 0 -2.9200 -1.1600 0.0000 C 0 0 0 0 0 0 -1.9400 -1.1600 0.0000 C 0 0 0 0 0 0 0.4800 -0.4100 0.0000 N 0 0 0 0 0 0 1.5400 -0.4100 0.0000 C 0 0 0 0 0 0 2.3600 0.4100 0.0000 C 0 0 0 0 0 0 2.3600 1.2900 0.0000 O 0 0 0 0 0 0 3.4000 0.4100 0.0000 O 0 0 0 0 0 0 0.4800 -1.2900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > (4098) S117668 > (4098) C10H11NO3 > (4098) 193.202285766602 > (4098) > (4098) 52 > (4098) B > (4098) 4 > (4098) MyriaScreenII > (4098) http://myriascreen.com/ > (4098) C(=O)(c1ccccc1)N(CC(=O)O)C > (4098) 2-(N-methylphenylcarbonylamino)acetic acid > (4098) 4 > (4098) 4 > (4098) 3 > (4098) -2.87173271179199 > (4098) 0.61834853887558 > (4098) 3 > (4098) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -3.6200 0.5400 0.0000 N 0 0 0 0 0 0 -1.8100 0.5400 0.0000 C 0 0 0 0 0 0 -1.8100 -0.2000 0.0000 C 0 0 0 0 0 0 -2.7500 -0.7400 0.0000 N 0 0 0 0 0 0 -3.6200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.0300 0.9100 0.0000 C 0 0 0 0 0 0 -0.0900 0.2400 0.0000 C 0 0 0 0 0 0 -0.0900 -0.7800 0.0000 C 0 0 0 0 0 0 -0.0900 -1.7800 0.0000 O 0 0 0 0 0 0 0.9200 -0.7700 0.0000 O 0 0 0 0 0 0 0.7300 0.8400 0.0000 N 0 0 0 0 0 0 1.6500 0.4400 0.0000 O 0 0 0 0 0 0 2.7500 0.9100 0.0000 C 0 0 0 0 0 0 2.7500 1.7800 0.0000 O 0 0 0 0 0 0 3.6200 0.4100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > (4099) S118699 > (4099) C8H11N3O4 > (4099) 213.193161010742 > (4099) > (4099) 52 > (4099) C > (4099) 4 > (4099) MyriaScreenII > (4099) http://myriascreen.com/ > (4099) n1c[nH]cc1CC(C(=O)O)NOC(=O)C > (4099) 2-(acetyloxyamino)-3-imidazol-4-ylpropanoic acid > (4099) 7 > (4099) 4 > (4099) 7 > (4099) -2.21213030815125 > (4099) -0.996570825576782 > (4099) 4 > (4099) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.3100 -1.1600 0.0000 N 0 0 0 0 0 0 -1.2000 -0.6500 0.0000 C 0 0 0 0 0 0 -1.2000 0.3800 0.0000 C 0 0 0 0 0 0 -2.0900 0.9000 0.0000 C 0 0 0 0 0 0 -2.9800 0.3800 0.0000 C 0 0 0 0 0 0 -2.9800 -0.6500 0.0000 C 0 0 0 0 0 0 -2.0900 -1.1600 0.0000 C 0 0 0 0 0 0 -3.8200 0.9100 0.0000 C 0 0 0 0 0 0 -0.3100 0.9000 0.0000 C 0 0 0 0 0 0 0.5800 0.3800 0.0000 C 0 0 0 0 0 0 0.5800 -0.6500 0.0000 C 0 0 0 0 0 0 1.1000 -1.5400 0.0000 C 0 0 0 0 0 0 1.4700 -0.1400 0.0000 C 0 0 0 0 0 0 -0.3100 1.5400 0.0000 C 0 0 0 0 0 0 3.8200 -0.1900 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 9 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 1 0 11 13 1 0 M END > (4100) S138584 > (4100) C13H18ClN > (4100) 223.745361328125 > (4100) > (4100) 52 > (4100) D > (4100) 4 > (4100) MyriaScreenII > (4100) http://myriascreen.com/ > (4100) N1C(C=C(c2c1ccc(c2)C)C)(C)C.Cl > (4100) 2,2,4,6-tetramethyl-1,2-dihydroquinoline, chloride > (4100) 1 > (4100) 4 > (4100) 0 > (4100) -4.50754261016846 > (4100) 5.08255100250244 > (4100) 0 > (4100) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 -2.1200 -0.9600 0.0000 F 0 0 0 0 0 0 -2.4100 -0.3400 0.0000 C 0 0 0 0 0 0 -3.0600 -1.2700 0.0000 F 0 0 0 0 0 0 -3.2400 -0.4900 0.0000 C 0 0 0 0 0 0 -3.5800 0.2800 0.0000 C 0 0 0 0 0 0 -3.3700 1.5400 0.0000 C 0 0 0 0 0 0 -4.4500 1.9100 0.0000 C 0 0 0 0 0 0 -3.8300 0.9100 0.0000 C 0 0 0 0 0 0 -4.0200 -0.2100 0.0000 C 0 0 0 0 0 0 -2.6300 1.1200 0.0000 C 0 0 0 0 0 0 -2.0300 0.6900 0.0000 C 0 0 0 0 0 0 -2.6500 1.6700 0.0000 C 0 0 0 0 0 0 -1.3100 0.8200 0.0000 C 0 0 0 0 0 0 -1.0000 1.6700 0.0000 C 0 0 0 0 0 0 -1.0000 2.5800 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 11 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 12 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 M END > (4101) S139106 > (4101) C12H18F2O > (4101) 216.271133422852 > (4101) > (4101) 52 > (4101) E > (4101) 4 > (4101) MyriaScreenII > (4101) http://myriascreen.com/ > (4101) FC1(F)C2CC3CC(C2)CC1(C3)CCO > (4101) 2-(2,2-difluoroadamantanyl)ethan-1-ol > (4101) 1 > (4101) 4 > (4101) 3 > (4101) -4.00829362869263 > (4101) 3.98853278160095 > (4101) 1 > (4101) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 0.8800 -0.6700 0.0000 C 0 0 0 0 0 0 0.1500 -0.2900 0.0000 C 0 0 0 0 0 0 -0.7100 -0.5300 0.0000 C 0 0 0 0 0 0 -1.9700 -0.0800 0.0000 C 0 0 0 0 0 0 -2.6200 -0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 -0.6100 0.0000 C 0 0 0 0 0 0 -0.3000 -1.0700 0.0000 C 0 0 0 0 0 0 -1.6800 0.6000 0.0000 C 0 0 0 0 0 0 -0.8800 1.0700 0.0000 C 0 0 0 0 0 0 -1.9700 0.6800 0.0000 C 0 0 0 0 0 0 0.1500 0.4800 0.0000 C 0 0 0 0 0 0 0.2100 -1.1500 0.0000 N 0 0 0 0 0 0 0.2900 -2.0900 0.0000 O 0 0 0 0 0 0 1.0900 -1.6400 0.0000 C 0 0 0 0 0 0 1.9600 -2.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 14 1 0 2 3 1 0 2 7 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 12 13 1 0 14 15 1 0 M END > (4102) S139289 > (4102) C13H21NO > (4102) 207.315887451172 > (4102) > (4102) 52 > (4102) F > (4102) 4 > (4102) MyriaScreenII > (4102) http://myriascreen.com/ > (4102) C(/C12CC3CC(C1)CC(C3)C2)(=N\O)CC > (4102) 1-adamantanyl-1-(hydroxyimino)propane > (4102) 2 > (4102) 4 > (4102) 2 > (4102) -4.36328029632568 > (4102) 4.95438241958618 > (4102) 1 > (4102) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -2.8200 0.4500 0.0000 N 0 0 0 0 0 0 -1.1300 0.4500 0.0000 C 0 0 0 0 0 0 -1.1300 -0.3900 0.0000 N 0 0 0 0 0 0 -1.9900 -0.8900 0.0000 N 0 0 0 0 0 0 -2.8200 -0.4100 0.0000 C 0 0 0 0 0 0 -3.5200 -0.8200 0.0000 N 0 0 0 0 0 0 -0.6600 0.9100 0.0000 C 0 0 0 0 0 0 0.7100 0.9100 0.0000 C 0 0 0 0 0 0 1.1700 0.4500 0.0000 C 0 0 0 0 0 0 1.1700 -0.4100 0.0000 N 0 0 0 0 0 0 2.0400 -0.9100 0.0000 N 0 0 0 0 0 0 2.9000 -0.4200 0.0000 C 0 0 0 0 0 0 2.9000 0.4500 0.0000 N 0 0 0 0 0 0 3.5200 -0.7800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > (4103) S14274 > (4103) C6H8N8 > (4103) 192.183441162109 > (4103) > (4103) 52 > (4103) G > (4103) 4 > (4103) MyriaScreenII > (4103) http://myriascreen.com/ > (4103) n1c([nH]nc1/C=C/c1n[nH]c(n1)N)N > (4103) 3-[(1Z)-2-(5-amino(1H-1,2,4-triazol-3-yl))vinyl]-1H-1,2,4-triazole-5-ylamine > (4103) 8 > (4103) 3 > (4103) 2 > (4103) -2.02107572555542 > (4103) -0.928749024868011 > (4103) 0 > (4103) 6 $$$$ 12131116032D http://www.chemnavigator.com 22 22 0 0 0 0 0 0 0 0999 V2000 -3.6900 -0.8400 0.0000 O 0 0 0 0 0 0 -3.0300 -0.4600 0.0000 C 0 0 0 0 0 0 -3.0300 0.4800 0.0000 C 0 0 0 0 0 0 -3.6800 0.8600 0.0000 O 0 0 0 0 0 0 -2.1600 1.2000 0.0000 N 0 0 0 0 0 0 -1.7100 1.9900 0.0000 C 0 0 0 0 0 0 -0.6000 1.9900 0.0000 C 0 0 0 0 0 0 -0.0600 1.0700 0.0000 O 0 0 0 0 0 0 0.4800 2.0100 0.0000 C 0 0 0 0 0 0 1.5800 2.0100 0.0000 C 0 0 0 0 0 0 2.0500 1.2000 0.0000 N 0 0 0 0 0 0 2.9900 0.4500 0.0000 C 0 0 0 0 0 0 3.6600 0.8400 0.0000 O 0 0 0 0 0 0 2.9900 -0.4300 0.0000 C 0 0 0 0 0 0 3.6900 -0.8400 0.0000 O 0 0 0 0 0 0 2.0500 -1.1800 0.0000 N 0 0 0 0 0 0 1.6000 -1.9700 0.0000 C 0 0 0 0 0 0 0.4800 -1.9700 0.0000 C 0 0 0 0 0 0 -0.0400 -1.0700 0.0000 O 0 0 0 0 0 0 -0.5900 -2.0100 0.0000 C 0 0 0 0 0 0 -1.6900 -2.0100 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2100 0.0000 N 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 22 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (4104) S168513 > (4104) C12H20N4O6 > (4104) 316.314147949219 > (4104) > (4104) 52 > (4104) H > (4104) 4 > (4104) MyriaScreenII > (4104) http://myriascreen.com/ > (4104) O=C1C(=O)NCCOCCNC(=O)C(=O)NCCOCCN1 > (4104) 6,15-dioxa-3,9,12,18-tetraazacyclooctadecane-1,2,10,11-tetraone > (4104) 10 > (4104) 4 > (4104) 0 > (4104) -2.12613415718079 > (4104) -2.91917014122009 > (4104) 6 > (4104) 4 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.1300 1.1100 0.0000 S 0 0 0 0 0 0 -0.1300 1.9400 0.0000 O 0 0 0 0 0 0 -0.1300 0.2900 0.0000 O 0 0 0 0 0 0 0.5400 0.4400 0.0000 C 0 0 0 0 0 0 0.5400 -0.2100 0.0000 C 0 0 0 0 0 0 1.4500 -0.7300 0.0000 S 0 0 0 0 0 0 0.4000 -1.8200 0.0000 O 0 0 0 0 0 0 2.6300 -1.9400 0.0000 O 0 0 0 0 0 0 2.2700 -0.2600 0.0000 C 0 0 0 0 0 0 2.2700 0.4400 0.0000 C 0 0 0 0 0 0 -0.8100 1.1100 0.0000 C 0 0 0 0 0 0 -1.2700 1.9000 0.0000 C 0 0 0 0 0 0 -2.1800 1.9000 0.0000 C 0 0 0 0 0 0 -2.6300 1.1200 0.0000 C 0 0 0 0 0 0 -2.1800 0.3300 0.0000 C 0 0 0 0 0 0 -1.2700 0.3300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 2 0 1 4 1 0 1 11 1 0 4 5 2 0 4 10 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (4105) S171735 > (4105) C10H10O4S2 > (4105) 258.319000244141 > (4105) > (4105) 52 > (4105) A > (4105) 5 > (4105) MyriaScreenII > (4105) http://myriascreen.com/ > (4105) S(=O)(=O)(C1=CS(=O)(=O)CC1)c1ccccc1 > (4105) 3-(phenylsulfonyl)-4,5-dihydrothiophene-1,1-dione > (4105) 4 > (4105) 4 > (4105) 1 > (4105) -3.2544264793396 > (4105) 0.629228591918945 > (4105) 4 > (4105) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -1.1300 0.5600 0.0000 C 0 0 0 0 0 0 -1.1300 1.5300 0.0000 O 0 0 0 0 0 0 -0.3100 0.0900 0.0000 C 0 0 0 0 0 0 -0.3100 -0.9900 0.0000 C 0 0 0 0 0 0 0.6200 -1.5300 0.0000 N 0 0 0 0 0 0 1.5500 -0.9900 0.0000 C 0 0 0 0 0 0 1.5500 0.0900 0.0000 N 0 0 0 0 0 0 0.6200 0.6200 0.0000 C 0 0 0 0 0 0 0.6200 1.3200 0.0000 C 0 0 0 0 0 0 2.2400 -1.4000 0.0000 O 0 0 0 0 0 0 -1.1900 -1.4900 0.0000 O 0 0 0 0 0 0 -2.2400 0.5600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 12 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 11 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 1 0 M END > (4106) S173045 > (4106) C6H7N3O3 > (4106) 169.139999389648 > (4106) > (4106) 52 > (4106) B > (4106) 5 > (4106) MyriaScreenII > (4106) http://myriascreen.com/ > (4106) C(=O)(c1c(nc(nc1C)O)O)N > (4106) 2,6-dihydroxy-4-methylpyrimidine-5-carboxamide > (4106) 6 > (4106) 4 > (4106) 3 > (4106) -1.54869902133942 > (4106) -2.33247590065002 > (4106) 3 > (4106) 4 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.0400 -0.9500 0.0000 N 0 0 0 0 0 0 -2.4600 -1.6800 0.0000 C 0 0 0 0 0 0 -3.5300 -1.6800 0.0000 C 0 0 0 0 0 0 -3.5300 -0.2000 0.0000 C 0 0 0 0 0 0 -2.4700 -0.2000 0.0000 C 0 0 0 0 0 0 -2.1200 0.3900 0.0000 C 0 0 0 0 0 0 -2.1300 -2.2400 0.0000 C 0 0 0 0 0 0 -1.0300 -0.9500 0.0000 C 0 0 0 0 0 0 -0.5200 -0.0700 0.0000 C 0 0 0 0 0 0 0.4900 -0.0700 0.0000 C 0 0 0 0 0 0 1.0000 0.8000 0.0000 C 0 0 0 0 0 0 2.1000 0.7800 0.0000 N 0 0 0 0 0 0 2.5200 0.0500 0.0000 C 0 0 0 0 0 0 3.5300 0.0500 0.0000 C 0 0 0 0 0 0 3.5300 1.5200 0.0000 C 0 0 0 0 0 0 2.5300 1.5200 0.0000 C 0 0 0 0 0 0 1.8100 2.2400 0.0000 C 0 0 0 0 0 0 2.0100 -0.8200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (4107) S17532 > (4107) C16H24N2 > (4107) 244.380035400391 > (4107) > (4107) 52 > (4107) C > (4107) 5 > (4107) MyriaScreenII > (4107) http://myriascreen.com/ > (4107) n1(c(ccc1C)C)CCCCn1c(ccc1C)C > (4107) 1-[4-(2,5-dimethylpyrrolyl)butyl]-2,5-dimethylpyrrole > (4107) 2 > (4107) 3 > (4107) 3 > (4107) -5.26907730102539 > (4107) 6.61598873138428 > (4107) 0 > (4107) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 24 0 0 0 0 0 0 0 0999 V2000 0.0200 -1.0000 0.0000 O 0 0 0 0 0 0 -0.4800 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4800 0.6700 0.0000 C 0 0 0 0 0 0 -1.2100 1.1300 0.0000 C 0 0 0 0 0 0 -1.9400 0.7600 0.0000 C 0 0 0 0 0 0 -2.2400 0.2500 0.0000 C 0 0 0 0 0 0 -1.4300 0.5500 0.0000 C 0 0 0 0 0 0 -0.7200 0.1100 0.0000 C 0 0 0 0 0 0 -0.7200 -1.2600 0.0000 C 0 0 0 0 0 0 -2.2400 -1.2500 0.0000 C 0 0 0 0 0 0 -1.9400 -0.4900 0.0000 C 0 0 0 0 0 0 -0.3100 -1.9700 0.0000 C 0 0 0 0 0 0 -1.6100 1.9700 0.0000 C 0 0 0 0 0 0 0.3900 0.0900 0.0000 C 0 0 0 0 0 0 0.8600 1.2400 0.0000 C 0 0 0 0 0 0 0.3300 1.9200 0.0000 O 0 0 0 0 0 0 1.6600 1.5700 0.0000 O 0 0 0 0 0 0 1.1000 -0.2000 0.0000 F 0 0 0 0 0 0 0.0600 0.8900 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 1 0 2 11 1 0 2 14 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 11 1 0 6 7 1 0 6 10 1 0 7 8 1 0 7 13 1 0 8 9 1 0 9 10 1 0 9 12 1 0 10 11 1 0 14 15 1 0 14 18 1 0 14 19 1 0 15 16 2 0 15 17 1 0 M END > (4108) S18431 > (4108) C14H14F2O3 > (4108) 268.260162353516 > (4108) > (4108) 52 > (4108) D > (4108) 5 > (4108) MyriaScreenII > (4108) http://myriascreen.com/ > (4108) O1C2(C3C4C5C6C(C3C1(C6C25)C)C4)C(C(=O)O)(F)F > (4108) 2,2-difluoro-2-(10-methyl-11-oxahexacyclo[5.4.1.0<2,6>.0<3,10>.0<4,8>.0<9,12>] dodecyl)acetic acid > (4108) 3 > (4108) 4 > (4108) 3 > (4108) -3.78043293952942 > (4108) 3.18010973930359 > (4108) 3 > (4108) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 29 0 0 0 0 0 0 0 0999 V2000 0.6400 1.1600 0.0000 O 0 0 0 0 0 0 0.6400 0.4300 0.0000 C 0 0 0 0 0 0 1.3400 0.0200 0.0000 O 0 0 0 0 0 0 2.0900 0.4500 0.0000 C 0 0 0 0 0 0 2.0900 1.1600 0.0000 C 0 0 0 0 0 0 -0.0700 0.0200 0.0000 C 0 0 0 0 0 0 -0.0700 1.3200 0.0000 C 0 0 0 0 0 0 -0.9000 1.7700 0.0000 C 0 0 0 0 0 0 -1.7500 1.4200 0.0000 C 0 0 0 0 0 0 -2.0900 0.8300 0.0000 C 0 0 0 0 0 0 -1.1500 1.1000 0.0000 C 0 0 0 0 0 0 -0.3200 0.6700 0.0000 C 0 0 0 0 0 0 -0.3200 -0.6300 0.0000 C 0 0 0 0 0 0 -2.0900 -0.6300 0.0000 C 0 0 0 0 0 0 -1.7500 0.0200 0.0000 C 0 0 0 0 0 0 0.3100 -1.0000 0.0000 C 0 0 0 0 0 0 0.3100 -1.7800 0.0000 C 0 0 0 0 0 0 0.9800 -2.1700 0.0000 C 0 0 0 0 0 0 1.6500 -1.7800 0.0000 C 0 0 0 0 0 0 1.6600 -1.0100 0.0000 C 0 0 0 0 0 0 0.9900 -0.6100 0.0000 C 0 0 0 0 0 0 -0.7600 -1.4000 0.0000 O 0 0 0 0 0 0 -1.4100 2.6100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 1 0 6 7 1 0 6 15 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 14 1 0 11 12 1 0 11 23 1 0 12 13 1 0 13 14 1 0 13 16 1 0 13 22 1 0 14 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (4109) S18504 > (4109) C20H22O3 > (4109) 310.392883300781 > (4109) > (4109) 52 > (4109) E > (4109) 5 > (4109) MyriaScreenII > (4109) http://myriascreen.com/ > (4109) O1C(OCC1)C1C2C3C4C5C(C2C(C5C14)(c1ccccc1)O)C3 > (4109) 11-(1,3-dioxolan-2-yl)-8-phenylpentacyclo[5.4.0.0<2,6>.0<3,10>.0<5,9>]undecan- 8-ol > (4109) 3 > (4109) 4 > (4109) 2 > (4109) -4.72968816757202 > (4109) 4.58708620071411 > (4109) 3 > (4109) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 16 0 0 0 0 0 0 0 0999 V2000 4.3600 1.9200 0.0000 C 0 0 0 0 0 0 4.4900 1.0400 0.0000 C 0 0 0 0 0 0 3.1700 0.5600 0.0000 C 0 0 0 0 0 0 2.6400 -0.1500 0.0000 C 0 0 0 0 0 0 2.5200 0.7400 0.0000 C 0 0 0 0 0 0 3.8800 1.2400 0.0000 C 0 0 0 0 0 0 4.6900 0.2100 0.0000 C 0 0 0 0 0 0 4.3400 -0.6800 0.0000 C 0 0 0 0 0 0 4.9700 0.4400 0.0000 C 0 0 0 0 0 0 3.1900 -0.8500 0.0000 C 0 0 0 0 0 0 3.4900 -1.4900 0.0000 O 0 0 0 0 0 0 2.1300 -0.5600 0.0000 C 0 0 0 0 0 0 1.4000 -1.1700 0.0000 C 0 0 0 0 0 0 0.9200 -2.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 1 0 4 10 1 0 4 12 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 M END > (4110) S19616 > (4110) C12H20O2 > (4110) 196.289596557617 > (4110) > (4110) 52 > (4110) F > (4110) 5 > (4110) MyriaScreenII > (4110) http://myriascreen.com/ > (4110) C1C2CC3CC1CC(C2)(C3O)CCO > (4110) 1-(2-hydroxyethyl)adamantan-2-ol > (4110) 2 > (4110) 4 > (4110) 4 > (4110) -3.62053155899048 > (4110) 2.81977105140686 > (4110) 2 > (4110) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.9500 1.5100 0.0000 C 0 0 0 0 0 0 -1.9500 2.4100 0.0000 O 0 0 0 0 0 0 -0.8800 1.5100 0.0000 O 0 0 0 0 0 0 -0.5300 0.6100 0.0000 C 0 0 0 0 0 0 0.6000 0.6100 0.0000 N 0 0 0 0 0 0 1.3100 0.0000 0.0000 C 0 0 0 0 0 0 1.3100 -1.0000 0.0000 C 0 0 0 0 0 0 0.6000 -1.5500 0.0000 C 0 0 0 0 0 0 -0.5300 -1.5500 0.0000 N 0 0 0 0 0 0 -1.3100 -0.9400 0.0000 C 0 0 0 0 0 0 -1.3100 0.0600 0.0000 C 0 0 0 0 0 0 -2.1700 0.5600 0.0000 C 0 0 0 0 0 0 -3.0500 0.0600 0.0000 C 0 0 0 0 0 0 -3.0500 -0.9300 0.0000 C 0 0 0 0 0 0 -2.1700 -1.4400 0.0000 C 0 0 0 0 0 0 1.0900 -2.4100 0.0000 O 0 0 0 0 0 0 2.1700 -1.5100 0.0000 C 0 0 0 0 0 0 3.0500 -1.0000 0.0000 C 0 0 0 0 0 0 3.0500 -0.0100 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.9500 1.5100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 21 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 6 7 1 0 6 20 2 0 7 8 1 0 7 17 2 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (4111) S199508 > (4111) C16H12N2O3 > (4111) 280.282958984375 > (4111) > (4111) 52 > (4111) G > (4111) 5 > (4111) MyriaScreenII > (4111) http://myriascreen.com/ > (4111) C(OC1=Nc2ccccc2C(Nc2c1cccc2)=O)(=O)C > (4111) 6-oxo-5H-dibenzo[c,g]1,5-diazocin-12-yl acetate > (4111) 5 > (4111) 4 > (4111) 2 > (4111) -3.86349582672119 > (4111) 2.290043592453 > (4111) 3 > (4111) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -6.3700 -1.1300 0.0000 S 0 0 0 0 0 0 -5.7500 -0.7700 0.0000 C 0 0 0 0 0 0 -5.7500 0.1000 0.0000 S 0 0 0 0 0 0 -3.8600 0.1000 0.0000 C 0 0 0 0 0 0 -3.0100 0.5900 0.0000 S 0 0 0 0 0 0 -2.1600 0.1000 0.0000 C 0 0 0 0 0 0 -2.1600 -0.8900 0.0000 C 0 0 0 0 0 0 -3.0100 -1.3700 0.0000 S 0 0 0 0 0 0 -3.8600 -0.8900 0.0000 C 0 0 0 0 0 0 -4.7100 -1.3700 0.0000 S 0 0 0 0 0 0 -1.4600 0.5000 0.0000 C 0 0 0 0 0 0 -0.6100 0.0100 0.0000 C 0 0 0 0 0 0 0.2500 0.5000 0.0000 C 0 0 0 0 0 0 1.1000 0.0000 0.0000 C 0 0 0 0 0 0 1.9000 0.6000 0.0000 C 0 0 0 0 0 0 2.5400 -0.0100 0.0000 C 0 0 0 0 0 0 3.3100 0.5500 0.0000 C 0 0 0 0 0 0 4.0100 -0.1000 0.0000 C 0 0 0 0 0 0 4.8500 0.5000 0.0000 C 0 0 0 0 0 0 4.8500 1.3700 0.0000 O 0 0 0 0 0 0 5.8800 0.5000 0.0000 O 0 0 0 0 0 0 6.3700 1.3500 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 M END > (4112) S204919 > (4112) C15H22O2S5 > (4112) 394.668487548828 > (4112) > (4112) 52 > (4112) H > (4112) 5 > (4112) MyriaScreenII > (4112) http://myriascreen.com/ > (4112) S=c1sc2SC(CSc2s1)CCCCCCCCC(=O)OC > (4112) methyl 9-(2-thioxo-5H,6H-1,3-dithioleno[4,5-e]1,4-dithiin-5-yl)nonanoate > (4112) 2 > (4112) 4 > (4112) 10 > (4112) -5.51676034927368 > (4112) 5.98806190490723 > (4112) 2 > (4112) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.8200 -3.0200 0.0000 S 0 0 0 0 0 0 -0.4200 -2.0800 0.0000 C 0 0 0 0 0 0 -0.9800 -1.4100 0.0000 C 0 0 0 0 0 0 -2.4000 -2.6100 0.0000 C 0 0 0 0 0 0 -3.1300 -2.5400 0.0000 C 0 0 0 0 0 0 -3.8300 -3.1300 0.0000 O 0 0 0 0 0 0 -3.8200 -1.7200 0.0000 O 0 0 0 0 0 0 -3.4800 -0.7800 0.0000 C 0 0 0 0 0 0 -3.4800 0.2300 0.0000 C 0 0 0 0 0 0 -1.8400 -3.2800 0.0000 C 0 0 0 0 0 0 -2.1100 -4.0300 0.0000 N 0 0 0 0 0 0 -1.9200 -5.0800 0.0000 C 0 0 0 0 0 0 -2.8200 -5.2400 0.0000 O 0 0 0 0 0 0 -1.4200 -5.6900 0.0000 C 0 0 0 0 0 0 -0.4300 -5.5200 0.0000 C 0 0 0 0 0 0 0.2000 -6.3000 0.0000 C 0 0 0 0 0 0 -0.1400 -7.2300 0.0000 C 0 0 0 0 0 0 -1.1300 -7.4000 0.0000 C 0 0 0 0 0 0 -1.7700 -6.6300 0.0000 C 0 0 0 0 0 0 -2.5100 -6.7500 0.0000 C 0 0 0 0 0 0 -3.1100 -6.0300 0.0000 O 0 0 0 0 0 0 -3.3500 -7.4700 0.0000 O 0 0 0 0 0 0 -1.2100 -6.2500 0.0000 C 0 0 0 0 0 0 -0.9000 -0.4100 0.0000 C 0 0 0 0 0 0 0.5700 -1.9100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 2 0 2 25 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 10 2 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 15 23 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 2 0 20 22 1 0 M END > (4113) S205605 > (4113) C18H21NO5S > (4113) 363.434478759766 > (4113) > (4113) 52 > (4113) A > (4113) 6 > (4113) MyriaScreenII > (4113) http://myriascreen.com/ > (4113) s1c(c(c(C(=O)OCC)c1NC(=O)C1C2C=CC(C1C(=O)O)C2)C)C > (4113) 3-{N-[3-(ethoxycarbonyl)-4,5-dimethyl-2-thienyl]carbamoyl}bicyclo[2.2.1]hept-5 -ene-2-carboxylic acid > (4113) 6 > (4113) 4 > (4113) 6 > (4113) -4.75638961791992 > (4113) 4.66023635864258 > (4113) 5 > (4113) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -3.6200 -1.6600 0.0000 O 0 0 0 0 0 0 -2.7700 -1.1700 0.0000 S 0 0 0 0 0 0 -2.1100 -1.9900 0.0000 O 0 0 0 0 0 0 -3.6200 -0.6800 0.0000 C 0 0 0 0 0 0 -3.6200 0.0400 0.0000 C 0 0 0 0 0 0 -1.9200 0.0400 0.0000 C 0 0 0 0 0 0 -1.3700 0.6500 0.0000 S 0 0 0 0 0 0 -0.3400 0.6800 0.0000 C 0 0 0 0 0 0 -0.2900 -0.1800 0.0000 N 0 0 0 0 0 0 1.3900 -0.0800 0.0000 C 0 0 0 0 0 0 1.3400 0.7700 0.0000 N 0 0 0 0 0 0 0.4600 1.2400 0.0000 N 0 0 0 0 0 0 1.8700 -0.5100 0.0000 C 0 0 0 0 0 0 -1.9200 -0.6800 0.0000 C 0 0 0 0 0 0 3.5800 1.4500 0.0000 Br 0 0 0 0 0 0 1 2 2 0 2 3 2 0 2 4 1 0 2 14 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 14 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 M END > (4114) S20819 > (4114) C7H10BrN3O2S2 > (4114) 312.21142578125 > (4114) > (4114) 52 > (4114) B > (4114) 6 > (4114) MyriaScreenII > (4114) http://myriascreen.com/ > (4114) O=S1(=O)C=CC(Sc2nc(n[nH]2)C)C1.Br > (4114) 4-(3-methyl-1H-1,2,4-triazol-5-ylthio)-4,5-dihydrothiophene-1,1-dione, bromide > (4114) 5 > (4114) 4 > (4114) 2 > (4114) -3.1730740070343 > (4114) 0.832133829593658 > (4114) 2 > (4114) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.0800 0.5400 0.0000 N 0 0 0 0 0 0 -0.2500 1.0100 0.0000 C 0 0 0 0 0 0 0.5700 0.5500 0.0000 C 0 0 0 0 0 0 0.5700 -0.4100 0.0000 C 0 0 0 0 0 0 -0.2500 -0.8800 0.0000 N 0 0 0 0 0 0 -1.0800 -0.4100 0.0000 C 0 0 0 0 0 0 -1.7000 -0.7700 0.0000 N 0 0 0 0 0 0 -2.5200 -0.3100 0.0000 C 0 0 0 0 0 0 -1.7000 -1.6200 0.0000 C 0 0 0 0 0 0 1.5800 -0.9900 0.0000 O 0 0 0 0 0 0 2.5200 -0.4500 0.0000 C 0 0 0 0 0 0 2.5200 0.5500 0.0000 C 0 0 0 0 0 0 -0.2500 1.6200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 12 1 0 4 5 1 0 4 10 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 1 0 10 11 1 0 11 12 1 0 M END > (4115) S215589 > (4115) C8H11N3O2 > (4115) 181.194366455078 > (4115) > (4115) 52 > (4115) C > (4115) 6 > (4115) MyriaScreenII > (4115) http://myriascreen.com/ > (4115) n1c(c2c(nc1N(C)C)OCC2)O > (4115) 2-(dimethylamino)-5,6-dihydrofurano[2,3-d]pyrimidin-4-ol > (4115) 5 > (4115) 4 > (4115) 1 > (4115) -2.94762301445007 > (4115) 0.978067815303802 > (4115) 2 > (4115) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.3700 0.1400 0.0000 N 0 0 0 0 0 0 -0.4800 0.6700 0.0000 C 0 0 0 0 0 0 0.4100 0.1500 0.0000 C 0 0 0 0 0 0 0.4100 -0.8800 0.0000 C 0 0 0 0 0 0 -0.4800 -1.3900 0.0000 N 0 0 0 0 0 0 -1.3700 -0.8800 0.0000 C 0 0 0 0 0 0 -2.1700 -1.3300 0.0000 O 0 0 0 0 0 0 1.0700 -1.2700 0.0000 C 0 0 0 0 0 0 1.0700 -2.2000 0.0000 O 0 0 0 0 0 0 2.1700 -1.2700 0.0000 N 0 0 0 0 0 0 1.2900 0.6700 0.0000 C 0 0 0 0 0 0 1.2900 1.6900 0.0000 C 0 0 0 0 0 0 0.4100 2.2000 0.0000 C 0 0 0 0 0 0 -0.4800 1.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 14 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (4116) S215821 > (4116) C9H11N3O2 > (4116) 193.205352783203 > (4116) > (4116) 52 > (4116) D > (4116) 6 > (4116) MyriaScreenII > (4116) http://myriascreen.com/ > (4116) n1c2c(c(nc1O)C(=O)N)CCCC2 > (4116) 2-hydroxy-5,6,7,8-tetrahydroquinazoline-4-carboxamide > (4116) 5 > (4116) 4 > (4116) 2 > (4116) -2.29056024551392 > (4116) -0.802475392818451 > (4116) 2 > (4116) 3 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -1.4000 0.1500 0.0000 N 0 0 0 0 0 0 -0.5000 0.6800 0.0000 C 0 0 0 0 0 0 0.3900 0.1600 0.0000 C 0 0 0 0 0 0 0.3900 -0.8800 0.0000 C 0 0 0 0 0 0 -0.5000 -1.3900 0.0000 N 0 0 0 0 0 0 -1.4000 -0.8800 0.0000 C 0 0 0 0 0 0 -2.1800 -1.3400 0.0000 O 0 0 0 0 0 0 1.2900 -1.3900 0.0000 C 0 0 0 0 0 0 2.1800 -0.8800 0.0000 C 0 0 0 0 0 0 2.1800 0.1500 0.0000 C 0 0 0 0 0 0 1.2900 0.6800 0.0000 C 0 0 0 0 0 0 -0.5000 1.3900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > (4117) S215899 > (4117) C8H10N2O2 > (4117) 166.1796875 > (4117) > (4117) 52 > (4117) E > (4117) 6 > (4117) MyriaScreenII > (4117) http://myriascreen.com/ > (4117) n1c(c2c(nc1O)CCCC2)O > (4117) 5,6,7,8-tetrahydroquinazoline-2,4-diol > (4117) 4 > (4117) 4 > (4117) 2 > (4117) -2.57753777503967 > (4117) 0.361655414104462 > (4117) 2 > (4117) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -2.3800 0.1000 0.0000 N 0 0 0 0 0 0 -1.4600 0.6300 0.0000 C 0 0 0 0 0 0 -0.5500 0.0900 0.0000 C 0 0 0 0 0 0 0.2700 0.5700 0.0000 C 0 0 0 0 0 0 0.2700 1.4700 0.0000 O 0 0 0 0 0 0 1.4000 0.5700 0.0000 O 0 0 0 0 0 0 1.9300 1.4900 0.0000 C 0 0 0 0 0 0 3.0000 1.4900 0.0000 C 0 0 0 0 0 0 -0.5500 -0.9600 0.0000 C 0 0 0 0 0 0 -1.4600 -1.4900 0.0000 N 0 0 0 0 0 0 -2.3800 -0.9600 0.0000 C 0 0 0 0 0 0 -3.0000 -1.3200 0.0000 C 0 0 0 0 0 0 0.1500 -1.4300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 11 1 0 2 3 1 0 3 4 1 0 3 9 2 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 13 1 0 10 11 2 0 11 12 1 0 M END > (4118) S216038 > (4118) C8H10N2O3 > (4118) 182.179077148438 > (4118) > (4118) 52 > (4118) F > (4118) 6 > (4118) MyriaScreenII > (4118) http://myriascreen.com/ > (4118) n1cc(C(=O)OCC)c(nc1C)O > (4118) ethyl 4-hydroxy-2-methylpyrimidine-5-carboxylate > (4118) 5 > (4118) 4 > (4118) 4 > (4118) -2.64629697799683 > (4118) 2.35352590680122E-02 > (4118) 3 > (4118) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4300 0.2600 0.0000 F 0 0 0 0 0 0 -0.6200 -0.2100 0.0000 C 0 0 0 0 0 0 -0.6200 -1.2800 0.0000 C 0 0 0 0 0 0 0.3100 -1.8200 0.0000 N 0 0 0 0 0 0 1.2400 -1.2800 0.0000 C 0 0 0 0 0 0 1.2400 -0.2100 0.0000 N 0 0 0 0 0 0 0.3100 0.3300 0.0000 C 0 0 0 0 0 0 0.3100 0.8300 0.0000 C 0 0 0 0 0 0 0.3100 1.8200 0.0000 O 0 0 0 0 0 0 1.4700 0.8300 0.0000 O 0 0 0 0 0 0 -1.4700 -1.7800 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 11 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > (4119) S216798 > (4119) C5H3FN2O3 > (4119) 158.088897705078 > (4119) > (4119) 52 > (4119) G > (4119) 6 > (4119) MyriaScreenII > (4119) http://myriascreen.com/ > (4119) Fc1c(ncnc1C(=O)O)O > (4119) 5-fluoro-6-hydroxypyrimidine-4-carboxylic acid > (4119) 5 > (4119) 4 > (4119) 3 > (4119) -1.77445244789124 > (4119) -1.44680547714233 > (4119) 3 > (4119) 2 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 -1.7000 0.6700 0.0000 F 0 0 0 0 0 0 -0.8800 0.2000 0.0000 C 0 0 0 0 0 0 -0.8800 -0.8800 0.0000 C 0 0 0 0 0 0 0.0500 -1.4200 0.0000 N 0 0 0 0 0 0 0.9900 -0.8800 0.0000 C 0 0 0 0 0 0 0.9900 0.2000 0.0000 N 0 0 0 0 0 0 0.0500 0.7500 0.0000 C 0 0 0 0 0 0 0.0500 1.4200 0.0000 N 0 0 0 0 0 0 1.7500 -1.3200 0.0000 C 0 0 0 0 0 0 -1.7500 -1.3800 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 10 1 0 4 5 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 1 0 M END > (4120) S217220 > (4120) C5H6FN3O > (4120) 143.120666503906 > (4120) > (4120) 52 > (4120) H > (4120) 6 > (4120) MyriaScreenII > (4120) http://myriascreen.com/ > (4120) Fc1c(nc(nc1N)C)O > (4120) 6-amino-5-fluoro-2-methylpyrimidin-4-ol > (4120) 4 > (4120) 4 > (4120) 1 > (4120) -2.01247692108154 > (4120) -0.864970922470093 > (4120) 1 > (4120) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.7200 -0.0300 0.0000 O 0 0 0 0 0 0 -0.0100 0.4000 0.0000 C 0 0 0 0 0 0 -0.0100 1.2500 0.0000 N 0 0 0 0 0 0 1.4600 1.2500 0.0000 N 0 0 0 0 0 0 1.4600 0.4000 0.0000 C 0 0 0 0 0 0 2.2000 -0.0300 0.0000 S 0 0 0 0 0 0 2.7900 -0.6300 0.0000 C 0 0 0 0 0 0 3.5100 -0.2100 0.0000 C 0 0 0 0 0 0 4.2400 -0.6200 0.0000 C 0 0 0 0 0 0 -1.0600 0.0800 0.0000 C 0 0 0 0 0 0 -1.8400 0.8600 0.0000 C 0 0 0 0 0 0 -2.8900 0.5800 0.0000 C 0 0 0 0 0 0 -3.1700 -0.4800 0.0000 C 0 0 0 0 0 0 -2.3900 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3400 -0.9600 0.0000 C 0 0 0 0 0 0 -4.2400 -0.7600 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 3 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (4121) ST096785 > (4121) C11H7BrN2OS > (4121) 295.159454345703 > (4121) + > (4121) 52 > (4121) A > (4121) 7 > (4121) MyriaScreenII > (4121) http://myriascreen.com/ > (4121) o1c(nnc1SCC#C)c1ccc(cc1)Br > (4121) 5-(4-bromophenyl)-2-prop-2-ynylthio-1,3,4-oxadiazole > (4121) 3 > (4121) 4 > (4121) 2 > (4121) -4.0406231880188 > (4121) 3.36211180686951 > (4121) 1 > (4121) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.0800 1.2600 0.0000 C 0 0 0 0 0 0 -0.7900 1.7300 0.0000 C 0 0 0 0 0 0 -1.6600 1.2600 0.0000 N 0 0 0 0 0 0 -1.6600 0.2200 0.0000 C 0 0 0 0 0 0 -2.5400 -0.2500 0.0000 S 0 0 0 0 0 0 -2.5900 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7500 -1.7900 0.0000 C 0 0 0 0 0 0 -1.8000 -2.7800 0.0000 N 0 0 0 0 0 0 -0.7900 -0.2500 0.0000 N 0 0 0 0 0 0 0.0800 0.2200 0.0000 C 0 0 0 0 0 0 0.9500 -0.2600 0.0000 N 0 0 0 0 0 0 1.8100 0.2400 0.0000 C 0 0 0 0 0 0 1.8100 1.2400 0.0000 N 0 0 0 0 0 0 0.9500 1.7400 0.0000 C 0 0 0 0 0 0 2.6800 1.7400 0.0000 C 0 0 0 0 0 0 2.7800 2.7300 0.0000 C 0 0 0 0 0 0 3.7600 2.9400 0.0000 C 0 0 0 0 0 0 4.2600 2.0800 0.0000 C 0 0 0 0 0 0 3.5900 1.3300 0.0000 C 0 0 0 0 0 0 -0.7900 -1.2500 0.0000 C 0 0 0 0 0 0 0.0700 -1.7500 0.0000 C 0 0 0 0 0 0 0.9800 -1.3400 0.0000 C 0 0 0 0 0 0 1.6400 -2.0800 0.0000 C 0 0 0 0 0 0 1.1500 -2.9400 0.0000 C 0 0 0 0 0 0 0.1700 -2.7300 0.0000 O 0 0 0 0 0 0 -0.7900 2.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 14 1 0 2 3 1 0 2 26 2 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 3 0 9 10 1 0 9 20 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 19 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 1 0 21 22 2 0 21 25 1 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (4122) ST092249 > (4122) C18H21N5O2S > (4122) 371.463226318359 > (4122) > (4122) 52 > (4122) B > (4122) 7 > (4122) MyriaScreenII > (4122) http://myriascreen.com/ > (4122) c12c(nc(n(c1NCN(C2)C1CCCC1)Cc1occc1)SCC#N)=O > (4122) 2-[3-cyclopentyl-8-(2-furylmethyl)-5-oxo-1,2,3,4,8-pentahydropyrimidino[4,5-d] pyrimidin-7-ylthio]ethanenitrile > (4122) 7 > (4122) 4 > (4122) 5 > (4122) -4.57036733627319 > (4122) 3.15732264518738 > (4122) 2 > (4122) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 1.2800 -1.2500 0.0000 C 0 0 0 0 0 0 1.2800 -2.2500 0.0000 C 0 0 0 0 0 0 0.4200 -2.7500 0.0000 O 0 0 0 0 0 0 -0.4400 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4400 -1.2500 0.0000 C 0 0 0 0 0 0 0.4200 -0.7500 0.0000 C 0 0 0 0 0 0 0.4200 0.2600 0.0000 C 0 0 0 0 0 0 -0.4400 0.7600 0.0000 C 0 0 0 0 0 0 -0.4400 1.7500 0.0000 C 0 0 0 0 0 0 0.4200 2.2500 0.0000 C 0 0 0 0 0 0 1.2900 1.7500 0.0000 C 0 0 0 0 0 0 1.2900 0.7600 0.0000 C 0 0 0 0 0 0 2.1600 2.2500 0.0000 O 0 0 0 0 0 0 2.1600 3.2500 0.0000 C 0 0 0 0 0 0 0.4200 3.2600 0.0000 O 0 0 0 0 0 0 -0.4400 3.7600 0.0000 C 0 0 0 0 0 0 -1.3100 2.2500 0.0000 O 0 0 0 0 0 0 -2.1800 1.7500 0.0000 C 0 0 0 0 0 0 -1.3100 -0.7600 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2600 0.0000 C 0 0 0 0 0 0 -2.1600 -2.2600 0.0000 C 0 0 0 0 0 0 -1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 -3.0200 -2.7600 0.0000 O 0 0 0 0 0 0 -3.0100 -3.7600 0.0000 C 0 0 0 0 0 0 2.1600 -2.7600 0.0000 N 0 0 0 0 0 0 2.1600 -0.7600 0.0000 C 0 0 0 0 0 0 3.0200 -0.2500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 25 1 0 3 4 1 0 4 5 2 0 4 22 1 0 5 6 1 0 5 19 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 17 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 13 1 0 13 14 1 0 15 16 1 0 17 18 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 26 27 3 0 M END > (4123) ST092254 > (4123) C20H20N2O5 > (4123) 368.389282226563 > (4123) > (4123) 52 > (4123) C > (4123) 7 > (4123) MyriaScreenII > (4123) http://myriascreen.com/ > (4123) C=1(C(c2cc(OC)c(c(c2)OC)OC)c2ccc(cc2OC1N)OC)C#N > (4123) 2-amino-7-methoxy-4-(3,4,5-trimethoxyphenyl)-4H-chromene-3-carbonitrile > (4123) 7 > (4123) 4 > (4123) 3 > (4123) -4.3906044960022 > (4123) 2.94302535057068 > (4123) 5 > (4123) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.2300 -0.2900 0.0000 N 0 0 0 0 0 0 -1.0600 0.2800 0.0000 C 0 0 0 0 0 0 -0.7500 1.2400 0.0000 C 0 0 0 0 0 0 0.2300 1.2400 0.0000 C 0 0 0 0 0 0 0.5500 0.2800 0.0000 C 0 0 0 0 0 0 1.5400 -0.0100 0.0000 C 0 0 0 0 0 0 2.2600 0.6700 0.0000 C 0 0 0 0 0 0 3.2100 0.3800 0.0000 C 0 0 0 0 0 0 3.4600 -0.5700 0.0000 O 0 0 0 0 0 0 3.9400 1.0900 0.0000 O 0 0 0 0 0 0 -2.0100 0.0100 0.0000 C 0 0 0 0 0 0 -2.2800 -0.9800 0.0000 C 0 0 0 0 0 0 -3.2200 -1.2400 0.0000 C 0 0 0 0 0 0 -3.9400 -0.5500 0.0000 C 0 0 0 0 0 0 -3.7000 0.4400 0.0000 C 0 0 0 0 0 0 -2.7500 0.7100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (4124) ST092262 > (4124) C13H13NO2 > (4124) 215.251754760742 > (4124) > (4124) 52 > (4124) D > (4124) 7 > (4124) MyriaScreenII > (4124) http://myriascreen.com/ > (4124) [nH]1c(ccc1CCC(=O)O)c1ccccc1 > (4124) 3-(5-phenylpyrrol-2-yl)propanoic acid > (4124) 3 > (4124) 4 > (4124) 4 > (4124) -3.69504714012146 > (4124) 3.03686189651489 > (4124) 2 > (4124) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.2800 1.2400 0.0000 N 0 0 0 0 0 0 -1.0900 1.8100 0.0000 C 0 0 0 0 0 0 -0.7700 2.7700 0.0000 C 0 0 0 0 0 0 0.2200 2.7700 0.0000 C 0 0 0 0 0 0 0.5400 1.8100 0.0000 C 0 0 0 0 0 0 1.4900 1.5100 0.0000 C 0 0 0 0 0 0 2.2300 2.1700 0.0000 C 0 0 0 0 0 0 3.1800 1.8700 0.0000 C 0 0 0 0 0 0 3.9300 2.5300 0.0000 O 0 0 0 0 0 0 3.3900 0.8900 0.0000 O 0 0 0 0 0 0 -2.0400 1.5100 0.0000 C 0 0 0 0 0 0 -2.7800 2.1700 0.0000 C 0 0 0 0 0 0 -3.7300 1.8700 0.0000 C 0 0 0 0 0 0 -3.9300 0.8900 0.0000 C 0 0 0 0 0 0 -3.1800 0.2200 0.0000 C 0 0 0 0 0 0 -2.2300 0.5300 0.0000 C 0 0 0 0 0 0 -0.2800 0.2400 0.0000 C 0 0 0 0 0 0 -1.1500 -0.2600 0.0000 C 0 0 0 0 0 0 -1.1500 -1.2600 0.0000 C 0 0 0 0 0 0 -0.2800 -1.7600 0.0000 C 0 0 0 0 0 0 0.5900 -1.2600 0.0000 C 0 0 0 0 0 0 0.5900 -0.2600 0.0000 C 0 0 0 0 0 0 -0.2800 -2.7700 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 M END > (4125) ST092264 > (4125) C19H16ClNO2 > (4125) 325.794281005859 > (4125) > (4125) 52 > (4125) E > (4125) 7 > (4125) MyriaScreenII > (4125) http://myriascreen.com/ > (4125) n1(c(ccc1CCC(=O)O)c1ccccc1)c1ccc(cc1)Cl > (4125) 3-[1-(4-chlorophenyl)-5-phenylpyrrol-2-yl]propanoic acid > (4125) 3 > (4125) 3 > (4125) 4 > (4125) -5.32697772979736 > (4125) 6.48162174224854 > (4125) 2 > (4125) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.2100 0.4700 0.0000 N 0 0 0 0 0 0 -0.6100 1.0600 0.0000 C 0 0 0 0 0 0 -0.3000 2.0200 0.0000 C 0 0 0 0 0 0 0.7100 2.0200 0.0000 C 0 0 0 0 0 0 1.0100 1.0600 0.0000 C 0 0 0 0 0 0 1.9600 0.7600 0.0000 C 0 0 0 0 0 0 2.7100 1.4200 0.0000 C 0 0 0 0 0 0 3.6600 1.1100 0.0000 C 0 0 0 0 0 0 3.8700 0.1300 0.0000 O 0 0 0 0 0 0 4.4100 1.7800 0.0000 O 0 0 0 0 0 0 -1.5500 0.7600 0.0000 C 0 0 0 0 0 0 -1.7600 -0.2200 0.0000 C 0 0 0 0 0 0 -2.7000 -0.5300 0.0000 C 0 0 0 0 0 0 -3.4600 0.1300 0.0000 C 0 0 0 0 0 0 -3.2500 1.1100 0.0000 C 0 0 0 0 0 0 -2.3000 1.4200 0.0000 C 0 0 0 0 0 0 -4.4100 -0.1800 0.0000 C 0 0 0 0 0 0 0.2000 -0.5200 0.0000 C 0 0 0 0 0 0 1.0700 -1.0200 0.0000 C 0 0 0 0 0 0 1.9300 -0.5200 0.0000 O 0 0 0 0 0 0 1.0700 -2.0200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 18 19 1 0 19 20 2 0 19 21 1 0 M END > (4126) ST092265 > (4126) C16H17NO4 > (4126) 287.315307617188 > (4126) > (4126) 52 > (4126) F > (4126) 7 > (4126) MyriaScreenII > (4126) http://myriascreen.com/ > (4126) n1(c(ccc1CCC(=O)O)c1ccc(cc1)C)CC(=O)O > (4126) 3-[1-(carboxymethyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid > (4126) 5 > (4126) 4 > (4126) 7 > (4126) -4.18887233734131 > (4126) 3.91756939888 > (4126) 4 > (4126) 2 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 -0.2100 0.7700 0.0000 C 0 0 0 0 0 0 -1.2100 0.7700 0.0000 C 0 0 0 0 0 0 -1.5200 -0.1800 0.0000 O 0 0 0 0 0 0 -0.7100 -0.7700 0.0000 C 0 0 0 0 0 0 0.1000 -0.1800 0.0000 N 0 0 0 0 0 0 -0.7100 -1.7700 0.0000 C 0 0 0 0 0 0 0.6500 1.2700 0.0000 C 0 0 0 0 0 0 1.5200 0.7800 0.0000 O 0 0 0 0 0 0 -0.2100 1.7700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 7 1 0 1 9 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 1 0 M END > (4127) ST092278 > (4127) C6H11NO2 > (4127) 129.158874511719 > (4127) > (4127) 52 > (4127) G > (4127) 7 > (4127) MyriaScreenII > (4127) http://myriascreen.com/ > (4127) C1C(N=C(C)O1)(CO)C > (4127) (2,4-dimethyl-1,3-oxazolin-4-yl)methan-1-ol > (4127) 3 > (4127) 4 > (4127) 2 > (4127) -2.58095860481262 > (4127) 0.442783832550049 > (4127) 2 > (4127) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 0.7400 0.9200 0.0000 C 0 0 0 0 0 0 -0.2100 1.1700 0.0000 N 0 0 0 0 0 0 -1.0100 0.5500 0.0000 C 0 0 0 0 0 0 -1.0100 -0.4500 0.0000 C 0 0 0 0 0 0 -0.2300 -1.0900 0.0000 S 0 0 0 0 0 0 0.7300 -0.8600 0.0000 C 0 0 0 0 0 0 1.1700 0.0100 0.0000 C 0 0 0 0 0 0 2.1700 0.0700 0.0000 C 0 0 0 0 0 0 2.7400 -0.7300 0.0000 C 0 0 0 0 0 0 2.2800 -1.6600 0.0000 C 0 0 0 0 0 0 1.2800 -1.7000 0.0000 C 0 0 0 0 0 0 -1.8800 -0.9300 0.0000 C 0 0 0 0 0 0 -2.7400 -0.4300 0.0000 C 0 0 0 0 0 0 -2.7400 0.5700 0.0000 C 0 0 0 0 0 0 -1.8800 1.0500 0.0000 C 0 0 0 0 0 0 1.3900 1.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 16 2 0 2 3 1 0 3 4 2 0 3 15 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (4128) ST092299 > (4128) C13H9NOS > (4128) 227.286605834961 > (4128) > (4128) 52 > (4128) H > (4128) 7 > (4128) MyriaScreenII > (4128) http://myriascreen.com/ > (4128) C1(Nc2c(cccc2)Sc2c1cccc2)=O > (4128) 10H-dibenzo[b,f]1,4-thiazepin-11-one > (4128) 2 > (4128) 4 > (4128) 0 > (4128) -4.04042625427246 > (4128) 3.73230504989624 > (4128) 1 > (4128) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 O 0 0 0 0 0 0 2.1700 0.5000 0.0000 O 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 O 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 2 0 2 4 1 0 5 6 1 0 6 7 2 0 6 12 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 10 1 0 M END > (4129) ST092310 > (4129) C9H10O3 > (4129) 166.176605224609 > (4129) > (4129) 52 > (4129) A > (4129) 8 > (4129) MyriaScreenII > (4129) http://myriascreen.com/ > (4129) c1(C(=O)O)cc(c(O)c(c1)C)C > (4129) 4-hydroxy-3,5-dimethylbenzoic acid > (4129) 3 > (4129) 4 > (4129) 2 > (4129) -3.17119073867798 > (4129) 2.3385374546051 > (4129) 3 > (4129) 2 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 M END > (4130) ST092325 > (4130) C9H12O > (4130) 136.19367980957 > (4130) > (4130) 52 > (4130) B > (4130) 8 > (4130) MyriaScreenII > (4130) http://myriascreen.com/ > (4130) c1(c(cccc1CC)C)O > (4130) 6-ethyl-2-methylphenol > (4130) 1 > (4130) 4 > (4130) 2 > (4130) -3.55568957328796 > (4130) 3.32789254188538 > (4130) 1 > (4130) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.8700 2.2500 0.0000 O 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 2.2500 0.0000 O 0 0 0 0 0 0 3.4600 0.7500 0.0000 O 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 0.8600 -0.7500 0.0000 C 0 0 0 0 0 0 0.8500 -1.7500 0.0000 C 0 0 0 0 0 0 1.7200 -2.2500 0.0000 C 0 0 0 0 0 0 2.5900 -1.7400 0.0000 C 0 0 0 0 0 0 2.5900 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 0.7500 0.0000 O 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.5900 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 13 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (4131) ST092327 > (4131) C16H14O4 > (4131) 270.284759521484 > (4131) > (4131) 52 > (4131) C > (4131) 8 > (4131) MyriaScreenII > (4131) http://myriascreen.com/ > (4131) O=C(OCc1ccccc1)C(C(=O)O)c1ccccc1 > (4131) 2-phenyl-2-[benzyloxycarbonyl]acetic acid > (4131) 4 > (4131) 4 > (4131) 5 > (4131) -4.14576816558838 > (4131) 3.55907702445984 > (4131) 4 > (4131) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.8500 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 N 0 0 0 0 0 0 -0.0200 1.5000 0.0000 C 0 0 0 0 0 0 0.8400 2.0100 0.0000 C 0 0 0 0 0 0 0.8300 3.0100 0.0000 O 0 0 0 0 0 0 1.7100 1.5100 0.0000 O 0 0 0 0 0 0 -0.8900 1.9900 0.0000 C 0 0 0 0 0 0 -1.7100 0.4800 0.0000 O 0 0 0 0 0 0 -0.8500 -1.0100 0.0000 C 0 0 0 0 0 0 0.0300 -1.5000 0.0000 C 0 0 0 0 0 0 0.0400 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8200 -3.0100 0.0000 C 0 0 0 0 0 0 -1.6900 -2.5200 0.0000 C 0 0 0 0 0 0 -1.7100 -1.5200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 9 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 M END > (4132) ST092330 > (4132) C10H11NO3 > (4132) 193.202285766602 > (4132) > (4132) 52 > (4132) D > (4132) 8 > (4132) MyriaScreenII > (4132) http://myriascreen.com/ > (4132) C(NC(C(=O)O)C)(=O)c1ccccc1 > (4132) 2-(phenylcarbonylamino)propanoic acid > (4132) 4 > (4132) 4 > (4132) 3 > (4132) -2.97992873191834 > (4132) 1.3644186258316 > (4132) 3 > (4132) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -1.7300 -0.0100 0.0000 C 0 0 0 0 0 0 -0.8700 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.0100 0.0000 O 0 0 0 0 0 0 2.6000 1.5100 0.0000 O 0 0 0 0 0 0 1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -2.6000 0.4900 0.0000 C 0 0 0 0 0 0 -3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0100 0.0000 C 0 0 0 0 0 0 -2.5900 -1.5100 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 14 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 8 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 M END > (4133) ST092334 > (4133) C10H13NO3 > (4133) 195.218154907227 > (4133) > (4133) 52 > (4133) E > (4133) 8 > (4133) MyriaScreenII > (4133) http://myriascreen.com/ > (4133) c1(ccccc1)COCC(C(=O)O)N > (4133) 2-amino-3-(phenylmethoxy)propanoic acid > (4133) 4 > (4133) 4 > (4133) 5 > (4133) -2.54329752922058 > (4133) -0.152546674013138 > (4133) 3 > (4133) 3 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 1.3000 -0.0100 0.0000 C 0 0 0 0 0 0 1.3000 -1.0100 0.0000 C 0 0 0 0 0 0 0.4400 -1.5100 0.0000 C 0 0 0 0 0 0 -0.4400 -1.0100 0.0000 C 0 0 0 0 0 0 -1.3300 -1.5100 0.0000 O 0 0 0 0 0 0 -2.1800 -1.0100 0.0000 C 0 0 0 0 0 0 -3.0400 -1.5100 0.0000 O 0 0 0 0 0 0 -2.1800 -0.0100 0.0000 C 0 0 0 0 0 0 -0.4400 -0.0100 0.0000 C 0 0 0 0 0 0 0.4400 0.4800 0.0000 C 0 0 0 0 0 0 2.1600 -1.5100 0.0000 O 0 0 0 0 0 0 2.1600 0.5100 0.0000 C 0 0 0 0 0 0 2.1600 1.5100 0.0000 O 0 0 0 0 0 0 3.0400 0.0100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 10 1 0 1 12 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 8 1 0 9 10 2 0 12 13 2 0 12 14 1 0 M END > (4134) ST092356 > (4134) C10H10O4 > (4134) 194.186996459961 > (4134) > (4134) 52 > (4134) F > (4134) 8 > (4134) MyriaScreenII > (4134) http://myriascreen.com/ > (4134) c1(c(cc(OC(=O)C)cc1)O)C(=O)C > (4134) 4-acetyl-3-hydroxyphenyl acetate > (4134) 4 > (4134) 4 > (4134) 4 > (4134) -3.12676596641541 > (4134) 1.43246674537659 > (4134) 4 > (4134) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8600 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 0.8600 1.0000 0.0000 N 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 0.8600 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 O 0 0 0 0 0 0 -1.7400 -0.5000 0.0000 O 0 0 0 0 0 0 -0.8700 1.0000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 9 10 2 0 9 11 1 0 M END > (4135) ST092373 > (4135) C8H10N2O2 > (4135) 166.1796875 > (4135) > (4135) 52 > (4135) G > (4135) 8 > (4135) MyriaScreenII > (4135) http://myriascreen.com/ > (4135) c1(c(c(cc(n1)C)C)C(=O)O)N > (4135) 2-amino-4,6-dimethylpyridine-3-carboxylic acid > (4135) 4 > (4135) 4 > (4135) 2 > (4135) -2.97128796577454 > (4135) 1.78449666500092 > (4135) 2 > (4135) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.1400 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1400 0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 1.0000 0.0000 C 0 0 0 0 0 0 -0.3900 0.4900 0.0000 C 0 0 0 0 0 0 -0.3900 -0.5000 0.0000 C 0 0 0 0 0 0 -1.2700 -1.0000 0.0000 C 0 0 0 0 0 0 0.4800 1.0000 0.0000 N 0 0 0 0 0 0 1.3700 0.4900 0.0000 C 0 0 0 0 0 0 2.2200 0.9800 0.0000 N 0 0 0 0 0 0 3.0700 0.4800 0.0000 C 0 0 0 0 0 0 3.0700 -0.5000 0.0000 C 0 0 0 0 0 0 3.9100 -0.9800 0.0000 C 0 0 0 0 0 0 4.7600 -0.4800 0.0000 O 0 0 0 0 0 0 1.2900 -0.5300 0.0000 S 0 0 0 0 0 0 -3.0100 1.0000 0.0000 N 0 0 0 0 0 0 -3.9000 0.4900 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0100 -1.0000 0.0000 N 0 0 0 0 0 0 -4.7600 -0.9800 0.0000 C 0 0 0 0 0 0 -4.7600 0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 18 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 15 16 2 0 16 17 1 0 16 20 1 0 17 18 2 0 17 19 1 0 M END > (4136) ST092379 > (4136) C14H18N4OS > (4136) 290.389282226563 > (4136) > (4136) 52 > (4136) H > (4136) 8 > (4136) MyriaScreenII > (4136) http://myriascreen.com/ > (4136) c12c(cc(NC(NCCCO)=S)cc1)nc(C)c(n2)C > (4136) 3-({[(2,3-dimethylquinoxalin-6-yl)amino]thioxomethyl}amino)propan-1-ol > (4136) 5 > (4136) 4 > (4136) 4 > (4136) -3.54812407493591 > (4136) 1.21456027030945 > (4136) 1 > (4136) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 0.4500 7.3900 0.0000 C 0 0 0 0 0 0 0.4400 6.2800 0.0000 C 0 0 0 0 0 0 1.2600 5.9200 0.0000 C 0 0 0 0 0 0 1.7400 5.1500 0.0000 C 0 0 0 0 0 0 1.8400 6.1800 0.0000 C 0 0 0 0 0 0 0.9500 6.5400 0.0000 C 0 0 0 0 0 0 0.2500 5.8200 0.0000 C 0 0 0 0 0 0 0.1900 4.8000 0.0000 C 0 0 0 0 0 0 -0.2200 5.6000 0.0000 C 0 0 0 0 0 0 1.0800 4.4500 0.0000 C 0 0 0 0 0 0 -0.5900 4.1400 0.0000 C 0 0 0 0 0 0 -0.4200 3.1500 0.0000 N 0 0 0 0 0 0 -1.1900 2.4900 0.0000 C 0 0 0 0 0 0 -2.1400 2.8400 0.0000 C 0 0 0 0 0 0 -2.3200 3.8400 0.0000 C 0 0 0 0 0 0 -1.5500 4.4900 0.0000 N 0 0 0 0 0 0 -3.2800 4.1800 0.0000 C 0 0 0 0 0 0 -4.0500 3.5300 0.0000 C 0 0 0 0 0 0 -3.8700 2.5300 0.0000 C 0 0 0 0 0 0 -2.9300 2.1800 0.0000 C 0 0 0 0 0 0 -1.0200 1.4900 0.0000 S 0 0 0 0 0 0 -1.8100 0.8500 0.0000 C 0 0 0 0 0 0 -2.7600 0.5100 0.0000 C 0 0 0 0 0 0 -2.9600 -0.4800 0.0000 N 0 0 0 0 0 0 -2.1900 -1.1400 0.0000 C 0 0 0 0 0 0 -1.2200 -0.8000 0.0000 C 0 0 0 0 0 0 -2.3700 -2.1300 0.0000 C 0 0 0 0 0 0 -3.5400 1.1800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 13 21 1 0 14 15 1 0 14 20 2 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 28 2 0 24 25 1 0 25 26 1 0 25 27 1 0 M END > (4137) ST092390 > (4137) C23H29N3OS > (4137) 395.568878173828 > (4137) > (4137) 52 > (4137) A > (4137) 9 > (4137) MyriaScreenII > (4137) http://myriascreen.com/ > (4137) C1C2CC3(CC1CC(C2)C3)c1nc(SCC(NC(C)C)=O)c2c(n1)cccc2 > (4137) 2-(2-adamantanylquinazolin-4-ylthio)-N-(methylethyl)acetamide > (4137) 4 > (4137) 3 > (4137) 4 > (4137) -6.0991735458374 > (4137) 7.40044212341309 > (4137) 1 > (4137) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 1.2700 -0.1600 0.0000 N 0 0 0 0 0 0 0.3800 -0.6600 0.0000 C 0 0 0 0 0 0 -0.4900 -0.1600 0.0000 C 0 0 0 0 0 0 -0.4900 0.8400 0.0000 C 0 0 0 0 0 0 0.3800 1.3400 0.0000 C 0 0 0 0 0 0 1.2700 0.8400 0.0000 C 0 0 0 0 0 0 2.2500 0.6100 0.0000 C 0 0 0 0 0 0 1.6600 1.6500 0.0000 C 0 0 0 0 0 0 -1.3700 1.3400 0.0000 C 0 0 0 0 0 0 -2.2500 0.8400 0.0000 C 0 0 0 0 0 0 -2.2500 -0.1600 0.0000 C 0 0 0 0 0 0 -1.3700 -0.6600 0.0000 C 0 0 0 0 0 0 0.3800 -1.6500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 12 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 M END > (4138) ST092471 > (4138) C12H15N > (4138) 173.257843017578 > (4138) HCl > (4138) 52 > (4138) B > (4138) 9 > (4138) MyriaScreenII > (4138) http://myriascreen.com/ > (4138) N1=C(c2ccccc2CC1(C)C)C > (4138) 1,3,3-trimethyl-3,4-dihydroisoquinoline > (4138) 1 > (4138) 4 > (4138) 0 > (4138) -4.01980400085449 > (4138) 3.85050082206726 > (4138) 0 > (4138) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.2100 0.4700 0.0000 C 0 0 0 0 0 0 -1.2200 0.4700 0.0000 C 0 0 0 0 0 0 -0.7100 -0.3900 0.0000 N 0 0 0 0 0 0 0.2800 -0.3900 0.0000 C 0 0 0 0 0 0 0.8000 -1.2400 0.0000 C 0 0 0 0 0 0 1.7800 -1.2400 0.0000 C 0 0 0 0 0 0 2.3000 -0.3600 0.0000 C 0 0 0 0 0 0 1.7400 0.5000 0.0000 C 0 0 0 0 0 0 0.7600 0.5000 0.0000 C 0 0 0 0 0 0 3.2900 -0.3600 0.0000 O 0 0 0 0 0 0 3.8000 0.5000 0.0000 C 0 0 0 0 0 0 -0.7100 1.3300 0.0000 O 0 0 0 0 0 0 -2.7200 -0.3900 0.0000 C 0 0 0 0 0 0 -3.7100 -0.1600 0.0000 O 0 0 0 0 0 0 -3.8000 0.8100 0.0000 C 0 0 0 0 0 0 -2.8900 1.2100 0.0000 C 0 0 0 0 0 0 -2.2900 -1.3300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 16 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 M END > (4139) ST092478 > (4139) C13H13NO3 > (4139) 231.251159667969 > (4139) > (4139) 52 > (4139) C > (4139) 9 > (4139) MyriaScreenII > (4139) http://myriascreen.com/ > (4139) c1(C(Nc2ccc(cc2)OC)=O)c(occ1)C > (4139) N-(4-methoxyphenyl)(2-methyl(3-furyl))carboxamide > (4139) 4 > (4139) 4 > (4139) 1 > (4139) -3.678386926651 > (4139) 2.50647282600403 > (4139) 3 > (4139) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.1100 -0.3200 0.0000 N 0 0 0 0 0 0 1.6200 -0.3200 0.0000 C 0 0 0 0 0 0 1.6200 -1.1900 0.0000 N 0 0 0 0 0 0 0.8600 -1.6200 0.0000 N 0 0 0 0 0 0 0.1100 -1.1900 0.0000 N 0 0 0 0 0 0 2.4900 -1.6800 0.0000 C 0 0 0 0 0 0 2.5000 0.1600 0.0000 O 0 0 0 0 0 0 -0.7700 0.1800 0.0000 C 0 0 0 0 0 0 -0.7700 1.1900 0.0000 C 0 0 0 0 0 0 -1.6400 1.6800 0.0000 C 0 0 0 0 0 0 -2.5000 1.1700 0.0000 C 0 0 0 0 0 0 -2.5000 0.1800 0.0000 C 0 0 0 0 0 0 -1.6300 -0.3200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 2 3 1 0 2 7 2 0 3 4 1 0 3 6 1 0 4 5 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 M END > (4140) ST092481 > (4140) C8H8N4O > (4140) 176.177886962891 > (4140) > (4140) 52 > (4140) D > (4140) 9 > (4140) MyriaScreenII > (4140) http://myriascreen.com/ > (4140) n1(c(n(C)nn1)=O)c1ccccc1 > (4140) 4-methyl-1-phenyl-1,2,3,4-tetraazolin-5-one > (4140) 5 > (4140) 4 > (4140) 0 > (4140) -3.00790882110596 > (4140) 0.848896741867065 > (4140) 1 > (4140) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 2.7500 0.0000 O 0 0 0 0 0 0 1.3000 1.2500 0.0000 N 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -2.7500 0.0000 Cl 0 0 0 0 0 0 -0.4300 0.2500 0.0000 N 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 16 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 M END > (4141) ST092486 > (4141) C11H8ClN3O > (4141) 233.656845092773 > (4141) > (4141) 52 > (4141) E > (4141) 9 > (4141) MyriaScreenII > (4141) http://myriascreen.com/ > (4141) c1nnc(cc1)C(=O)Nc1ccc(cc1)Cl > (4141) N-(4-chlorophenyl)pyridazin-3-ylcarboxamide > (4141) 4 > (4141) 4 > (4141) 1 > (4141) -3.24682974815369 > (4141) 1.20635628700256 > (4141) 1 > (4141) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 2.2500 0.0000 O 0 0 0 0 0 0 0.8700 0.7500 0.0000 N 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -2.2500 0.0000 Cl 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 16 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 15 16 2 0 M END > (4142) ST092488 > (4142) C11H8ClN3O > (4142) 233.656845092773 > (4142) > (4142) 52 > (4142) F > (4142) 9 > (4142) MyriaScreenII > (4142) http://myriascreen.com/ > (4142) c1nnc(cc1)C(=O)Nc1cc(ccc1)Cl > (4142) N-(3-chlorophenyl)pyridazin-3-ylcarboxamide > (4142) 4 > (4142) 4 > (4142) 1 > (4142) -3.27019596099854 > (4142) 1.28587162494659 > (4142) 1 > (4142) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -0.1600 1.1600 0.0000 N 0 0 0 0 0 0 -1.0800 0.6400 0.0000 C 0 0 0 0 0 0 -1.4300 -0.0500 0.0000 C 0 0 0 0 0 0 -2.5500 -0.0500 0.0000 C 0 0 0 0 0 0 -2.9300 0.6400 0.0000 C 0 0 0 0 0 0 -1.9800 1.1700 0.0000 O 0 0 0 0 0 0 -2.9300 1.3100 0.0000 C 0 0 0 0 0 0 -3.5200 1.6500 0.0000 O 0 0 0 0 0 0 -2.7700 -0.9600 0.0000 O 0 0 0 0 0 0 -2.0000 -1.4100 0.0000 C 0 0 0 0 0 0 -1.2000 -0.9600 0.0000 O 0 0 0 0 0 0 -2.0000 -2.3000 0.0000 O 0 0 0 0 0 0 -1.2200 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4500 -2.3000 0.0000 C 0 0 0 0 0 0 -0.1400 2.2100 0.0000 C 0 0 0 0 0 0 0.7800 2.7300 0.0000 C 0 0 0 0 0 0 1.6800 1.1300 0.0000 N 0 0 0 0 0 0 0.7500 0.6100 0.0000 C 0 0 0 0 0 0 0.8000 3.7900 0.0000 C 0 0 0 0 0 0 -0.1100 4.3300 0.0000 N 0 0 0 0 0 0 -1.0400 3.8100 0.0000 C 0 0 0 0 0 0 -1.0500 2.7500 0.0000 N 0 0 0 0 0 0 1.7200 4.3200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 18 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 15 16 2 0 15 22 1 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 2 0 M END > (4143) ST092513 > (4143) C13H17N5O5 > (4143) 323.308685302734 > (4143) > (4143) 52 > (4143) G > (4143) 9 > (4143) MyriaScreenII > (4143) http://myriascreen.com/ > (4143) n1(C2C3C(OC(O3)OCC)C(O2)CO)c2c(c(N)ncn2)nc1 > (4143) [4-(6-aminopurin-9-yl)-7-ethoxy-3,6,8-trioxabicyclo[3.3.0]oct-2-yl]methan-1-ol > (4143) 10 > (4143) 4 > (4143) 5 > (4143) -2.57436084747314 > (4143) -2.3761203289032 > (4143) 5 > (4143) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.4100 -0.9700 0.0000 C 0 0 0 0 0 0 0.4100 0.0400 0.0000 C 0 0 0 0 0 0 1.2800 0.5300 0.0000 C 0 0 0 0 0 0 2.1500 0.0100 0.0000 C 0 0 0 0 0 0 2.1500 -0.9700 0.0000 C 0 0 0 0 0 0 1.2800 -1.4500 0.0000 C 0 0 0 0 0 0 3.0500 -1.4300 0.0000 N 0 0 0 0 0 0 1.2800 1.5100 0.0000 N 0 0 0 0 0 0 -0.4400 -1.4800 0.0000 O 0 0 0 0 0 0 -1.3100 -0.9900 0.0000 C 0 0 0 0 0 0 -1.3100 0.0100 0.0000 C 0 0 0 0 0 0 -2.1500 0.5000 0.0000 C 0 0 0 0 0 0 -3.0500 0.0100 0.0000 C 0 0 0 0 0 0 -3.0500 -0.9900 0.0000 C 0 0 0 0 0 0 -2.1800 -1.5100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 5 7 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (4144) ST092518 > (4144) C12H12N2O > (4144) 200.240158081055 > (4144) > (4144) 52 > (4144) H > (4144) 9 > (4144) MyriaScreenII > (4144) http://myriascreen.com/ > (4144) c1(cc(N)cc(c1)N)Oc1ccccc1 > (4144) 5-phenoxybenzene-1,3-diamine > (4144) 3 > (4144) 4 > (4144) 0 > (4144) -3.39361262321472 > (4144) 2.19858455657959 > (4144) 1 > (4144) 4 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.6600 0.8800 0.0000 C 0 0 0 0 0 0 -3.5700 0.4500 0.0000 C 0 0 0 0 0 0 -4.2400 1.2100 0.0000 O 0 0 0 0 0 0 -3.7500 2.1000 0.0000 N 0 0 0 0 0 0 -2.7700 1.8700 0.0000 C 0 0 0 0 0 0 -2.0100 2.5300 0.0000 C 0 0 0 0 0 0 -3.6400 -0.5000 0.0000 N 0 0 0 0 0 0 -2.8400 -1.0900 0.0000 C 0 0 0 0 0 0 -1.9300 -0.7000 0.0000 C 0 0 0 0 0 0 -1.8400 0.2900 0.0000 C 0 0 0 0 0 0 -0.9200 0.7400 0.0000 C 0 0 0 0 0 0 -0.8200 1.7300 0.0000 O 0 0 0 0 0 0 -0.1100 0.1600 0.0000 N 0 0 0 0 0 0 0.8000 0.5800 0.0000 C 0 0 0 0 0 0 1.6500 0.0900 0.0000 C 0 0 0 0 0 0 2.5000 0.5700 0.0000 C 0 0 0 0 0 0 3.3700 0.0600 0.0000 C 0 0 0 0 0 0 4.2400 0.5600 0.0000 C 0 0 0 0 0 0 4.2400 1.5400 0.0000 C 0 0 0 0 0 0 3.3800 2.0500 0.0000 C 0 0 0 0 0 0 2.5000 1.5700 0.0000 C 0 0 0 0 0 0 -2.9400 -2.1200 0.0000 C 0 0 0 0 0 0 -3.8500 -2.5300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 2 0 8 9 1 0 8 22 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 1 0 M END > (4145) ST092528 > (4145) C18H19N3O2 > (4145) 309.367889404297 > (4145) > (4145) 52 > (4145) A > (4145) 10 > (4145) MyriaScreenII > (4145) http://myriascreen.com/ > (4145) c12c(onc2C)nc(cc1C(=O)NCCc1ccccc1)CC > (4145) (6-ethyl-3-methylisoxazolo[5,4-b]pyridin-4-yl)-N-(2-phenylethyl)carboxamide > (4145) 5 > (4145) 4 > (4145) 4 > (4145) -4.5510368347168 > (4145) 3.70887923240662 > (4145) 2 > (4145) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.3100 0.9200 0.0000 C 0 0 0 0 0 0 -3.1200 0.3300 0.0000 C 0 0 0 0 0 0 -3.9300 0.9500 0.0000 O 0 0 0 0 0 0 -3.6100 1.9000 0.0000 N 0 0 0 0 0 0 -2.6000 1.8700 0.0000 C 0 0 0 0 0 0 -1.9900 2.6500 0.0000 C 0 0 0 0 0 0 -3.0100 -0.6300 0.0000 N 0 0 0 0 0 0 -2.1100 -1.0500 0.0000 C 0 0 0 0 0 0 -1.2900 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3900 0.5100 0.0000 C 0 0 0 0 0 0 -0.5700 1.1200 0.0000 C 0 0 0 0 0 0 0.3400 0.7000 0.0000 N 0 0 0 0 0 0 1.1600 1.3000 0.0000 C 0 0 0 0 0 0 2.0700 0.9100 0.0000 C 0 0 0 0 0 0 2.2100 -0.0800 0.0000 C 0 0 0 0 0 0 3.1300 -0.4500 0.0000 C 0 0 0 0 0 0 3.9300 0.1600 0.0000 C 0 0 0 0 0 0 3.7700 1.1300 0.0000 C 0 0 0 0 0 0 2.8600 1.5000 0.0000 C 0 0 0 0 0 0 -0.6800 2.1100 0.0000 O 0 0 0 0 0 0 -2.0000 -2.0900 0.0000 C 0 0 0 0 0 0 -2.8200 -2.6500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 2 0 8 9 1 0 8 21 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 21 22 1 0 M END > (4146) ST092530 > (4146) C17H17N3O2 > (4146) 295.341003417969 > (4146) > (4146) 52 > (4146) B > (4146) 10 > (4146) MyriaScreenII > (4146) http://myriascreen.com/ > (4146) c12c(onc2C)nc(cc1C(NCc1ccccc1)=O)CC > (4146) (6-ethyl-3-methylisoxazolo[5,4-b]pyridin-4-yl)-N-benzylcarboxamide > (4146) 5 > (4146) 4 > (4146) 3 > (4146) -4.3088903427124 > (4146) 3.17509603500366 > (4146) 2 > (4146) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 N 0 0 0 0 0 0 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 N 0 0 0 0 0 0 2.1700 2.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 O 0 0 0 0 0 0 -2.1800 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -2.1800 0.7600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 15 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (4147) ST092533 > (4147) C12H12N2O > (4147) 200.240158081055 > (4147) > (4147) 52 > (4147) C > (4147) 10 > (4147) MyriaScreenII > (4147) http://myriascreen.com/ > (4147) c1(CNc2ccncc2)c(O)cccc1 > (4147) 2-[(4-pyridylamino)methyl]phenol > (4147) 3 > (4147) 4 > (4147) 3 > (4147) -3.46977090835571 > (4147) 2.27342891693115 > (4147) 1 > (4147) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -0.4200 1.2900 0.0000 C 0 0 0 0 0 0 0.5700 1.2900 0.0000 C 0 0 0 0 0 0 1.0700 0.4300 0.0000 N 0 0 0 0 0 0 0.5700 -0.4300 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4300 0.0000 C 0 0 0 0 0 0 -1.0500 0.3800 0.0000 C 0 0 0 0 0 0 -2.0500 0.3800 0.0000 C 0 0 0 0 0 0 -2.5800 -0.4700 0.0000 C 0 0 0 0 0 0 -3.5800 -0.4400 0.0000 N 0 0 0 0 0 0 -4.0500 0.4400 0.0000 C 0 0 0 0 0 0 -3.5300 1.3000 0.0000 C 0 0 0 0 0 0 -2.5300 1.2600 0.0000 C 0 0 0 0 0 0 -0.9100 -1.2900 0.0000 C 0 0 0 0 0 0 -0.4200 -2.1500 0.0000 C 0 0 0 0 0 0 0.5700 -2.1500 0.0000 C 0 0 0 0 0 0 1.0700 -1.2900 0.0000 C 0 0 0 0 0 0 1.0700 -3.0100 0.0000 O 0 0 0 0 0 0 2.0600 0.4300 0.0000 C 0 0 0 0 0 0 2.5600 -0.4300 0.0000 C 0 0 0 0 0 0 3.5600 -0.4300 0.0000 C 0 0 0 0 0 0 4.0500 0.4300 0.0000 C 0 0 0 0 0 0 3.5600 1.2900 0.0000 C 0 0 0 0 0 0 2.5600 1.2900 0.0000 C 0 0 0 0 0 0 1.0700 2.1500 0.0000 N 0 0 0 0 0 0 -0.9100 2.1500 0.0000 C 0 0 0 0 0 0 -0.4200 3.0100 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 18 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 25 26 3 0 M END > (4148) ST092556 > (4148) C21H16N4O > (4148) 340.384399414063 > (4148) > (4148) 52 > (4148) D > (4148) 10 > (4148) MyriaScreenII > (4148) http://myriascreen.com/ > (4148) C1(=C(N(c2ccccc2)c2c(C1c1cnccc1)ccc(O)c2)N)C#N > (4148) 2-amino-7-hydroxy-1-phenyl-4-(3-pyridyl)-1,4-dihydroquinoline-3-carbonitrile > (4148) 5 > (4148) 4 > (4148) 2 > (4148) -4.26856565475464 > (4148) 2.79760384559631 > (4148) 1 > (4148) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.8700 1.4800 0.0000 N 0 0 0 0 0 0 -1.6700 2.0700 0.0000 N 0 0 0 0 0 0 -1.3700 3.0200 0.0000 N 0 0 0 0 0 0 -0.3700 3.0200 0.0000 N 0 0 0 0 0 0 -0.0600 2.0700 0.0000 C 0 0 0 0 0 0 -0.8700 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.0200 0.0000 C 0 0 0 0 0 0 0.0000 -1.0200 0.0000 C 0 0 0 0 0 0 0.8600 -1.5200 0.0000 N 0 0 0 0 0 0 0.8600 -2.5200 0.0000 C 0 0 0 0 0 0 1.7300 -3.0200 0.0000 O 0 0 0 0 0 0 0.0000 -3.0200 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5200 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0200 0.0000 C 0 0 0 0 0 0 -1.7300 -0.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 6 1 0 2 3 2 0 3 4 1 0 4 5 2 0 6 7 1 0 6 15 2 0 7 8 2 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 2 0 10 12 1 0 13 14 2 0 14 15 1 0 M END > (4149) ST092627 > (4149) C9H9N5O > (4149) 203.203567504883 > (4149) > (4149) 52 > (4149) E > (4149) 10 > (4149) MyriaScreenII > (4149) http://myriascreen.com/ > (4149) n1(nnnc1)c1cc(NC(=O)C)ccc1 > (4149) N-(3-(1,2,3,4-tetraazolyl)phenyl)acetamide > (4149) 6 > (4149) 4 > (4149) 0 > (4149) -3.05410599708557 > (4149) 0.88939756155014 > (4149) 1 > (4149) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5100 0.0000 C 0 0 0 0 0 0 2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 3.0300 -2.5000 0.0000 N 0 0 0 0 0 0 0.4300 -2.0100 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5100 0.0000 N 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -0.4400 1.5000 0.0000 C 0 0 0 0 0 0 -1.3100 0.9900 0.0000 C 0 0 0 0 0 0 -1.3000 -0.0100 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 -0.5100 0.0000 O 0 0 0 0 0 0 -2.1500 -1.5100 0.0000 C 0 0 0 0 0 0 -2.1700 1.4900 0.0000 O 0 0 0 0 0 0 -3.0300 0.9800 0.0000 C 0 0 0 0 0 0 1.2800 1.5100 0.0000 O 0 0 0 0 0 0 1.2800 2.5100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 12 2 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 3 0 6 7 3 0 8 9 2 0 8 17 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 13 1 0 13 14 1 0 15 16 1 0 17 18 1 0 M END > (4150) ST092632 > (4150) C13H12N2O3 > (4150) 244.249954223633 > (4150) > (4150) 52 > (4150) F > (4150) 10 > (4150) MyriaScreenII > (4150) http://myriascreen.com/ > (4150) c1(/C=C(\C#N)C#N)c(cc(c(c1)OC)OC)OC > (4150) [(2,4,5-trimethoxyphenyl)methylene]methane-1,1-dicarbonitrile > (4150) 5 > (4150) 4 > (4150) 4 > (4150) -3.38846373558044 > (4150) 1.18975079059601 > (4150) 3 > (4150) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.4500 -1.3800 0.0000 C 0 0 0 0 0 0 -0.7700 -2.3300 0.0000 C 0 0 0 0 0 0 -1.7700 -2.3300 0.0000 O 0 0 0 0 0 0 -2.0800 -1.3800 0.0000 C 0 0 0 0 0 0 -1.2700 -0.7900 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0700 0.0000 C 0 0 0 0 0 0 -0.1800 -3.1400 0.0000 C 0 0 0 0 0 0 0.5000 -1.0800 0.0000 C 0 0 0 0 0 0 0.7000 -0.1000 0.0000 N 0 0 0 0 0 0 1.6600 0.2100 0.0000 C 0 0 0 0 0 0 1.8700 1.1900 0.0000 C 0 0 0 0 0 0 2.8200 1.4900 0.0000 C 0 0 0 0 0 0 3.0300 2.4600 0.0000 C 0 0 0 0 0 0 2.2800 3.1400 0.0000 C 0 0 0 0 0 0 1.3300 2.8300 0.0000 C 0 0 0 0 0 0 1.1200 1.8500 0.0000 C 0 0 0 0 0 0 1.2300 -1.7400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 8 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 2 0 4 6 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (4151) ST092663 > (4151) C14H15NO2 > (4151) 229.27864074707 > (4151) > (4151) 52 > (4151) G > (4151) 10 > (4151) MyriaScreenII > (4151) http://myriascreen.com/ > (4151) c1(c(oc(c1)C)C)C(NCc1ccccc1)=O > (4151) (2,5-dimethyl(3-furyl))-N-benzylcarboxamide > (4151) 3 > (4151) 4 > (4151) 2 > (4151) -3.97510266304016 > (4151) 3.22650766372681 > (4151) 2 > (4151) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 O 0 0 0 0 0 0 -2.1600 0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 O 0 0 0 0 0 0 0.4300 1.7500 0.0000 N 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 2 3 2 0 2 4 1 0 5 6 2 0 5 7 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 M END > (4152) ST092718 > (4152) C9H10N2O2 > (4152) 178.190673828125 > (4152) > (4152) 52 > (4152) H > (4152) 10 > (4152) MyriaScreenII > (4152) http://myriascreen.com/ > (4152) C(C(=O)N)(C(=O)N)c1ccccc1 > (4152) phenylmethane-1,1-dicarboxamide > (4152) 4 > (4152) 4 > (4152) 2 > (4152) -1.99537038803101 > (4152) -1.43095600605011 > (4152) 2 > (4152) 4 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 1.3000 0.0100 0.0000 C 0 0 0 0 0 0 1.2900 1.0100 0.0000 O 0 0 0 0 0 0 0.4300 -0.4900 0.0000 C 0 0 0 0 0 0 0.4400 -1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.9900 0.0000 C 0 0 0 0 0 0 -2.1600 -0.0200 0.0000 C 0 0 0 0 0 0 -1.2900 -0.5100 0.0000 C 0 0 0 0 0 0 2.1700 -0.4900 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 11 1 0 3 4 1 0 3 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 M END > (4153) ST092722 > (4153) C8H9NO2 > (4153) 151.164993286133 > (4153) > (4153) 52 > (4153) A > (4153) 11 > (4153) MyriaScreenII > (4153) http://myriascreen.com/ > (4153) C(N)(=O)C(O)c1ccccc1 > (4153) 2-hydroxy-2-phenylacetamide > (4153) 3 > (4153) 4 > (4153) 2 > (4153) -2.45342993736267 > (4153) 0.167623043060303 > (4153) 2 > (4153) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.2900 -1.5200 0.0000 N 0 0 0 0 0 0 -2.6000 -0.5700 0.0000 C 0 0 0 0 0 0 -1.7900 0.0200 0.0000 C 0 0 0 0 0 0 -1.7900 1.0200 0.0000 C 0 0 0 0 0 0 -0.9200 1.5200 0.0000 C 0 0 0 0 0 0 -0.9200 2.5100 0.0000 C 0 0 0 0 0 0 -1.7800 3.0200 0.0000 C 0 0 0 0 0 0 -2.6500 2.5200 0.0000 C 0 0 0 0 0 0 -2.6500 1.5100 0.0000 C 0 0 0 0 0 0 -1.7800 4.0200 0.0000 O 0 0 0 0 0 0 -0.9100 4.5100 0.0000 C 0 0 0 0 0 0 -0.9800 -0.5700 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5200 0.0000 N 0 0 0 0 0 0 -0.6300 -2.2700 0.0000 C 0 0 0 0 0 0 0.3500 -2.0700 0.0000 C 0 0 0 0 0 0 0.6700 -1.1200 0.0000 C 0 0 0 0 0 0 0.0000 -0.3600 0.0000 N 0 0 0 0 0 0 1.0100 -2.8200 0.0000 C 0 0 0 0 0 0 0.6900 -3.7600 0.0000 C 0 0 0 0 0 0 1.3500 -4.5100 0.0000 C 0 0 0 0 0 0 2.3300 -4.3200 0.0000 C 0 0 0 0 0 0 2.6500 -3.3700 0.0000 C 0 0 0 0 0 0 1.9900 -2.6200 0.0000 C 0 0 0 0 0 0 -0.9500 -3.2200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 13 1 0 2 3 1 0 3 4 1 0 3 12 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 14 24 2 0 15 16 2 0 15 18 1 0 16 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (4154) ST092760 > (4154) C19H15N3O2 > (4154) 317.347106933594 > (4154) > (4154) 52 > (4154) B > (4154) 11 > (4154) MyriaScreenII > (4154) http://myriascreen.com/ > (4154) n1cc(c2n1c(c(c[nH]2)c1ccccc1)=O)c1ccc(cc1)OC > (4154) 3-(4-methoxyphenyl)-6-phenyl-4,8-dihydropyrazolo[1,5-a]pyrimidin-7-one > (4154) 5 > (4154) 4 > (4154) 0 > (4154) -4.23406076431274 > (4154) 2.6580376625061 > (4154) 2 > (4154) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 3.0600 1.0500 0.0000 C 0 0 0 0 0 0 2.7400 0.0200 0.0000 C 0 0 0 0 0 0 3.3200 -0.7900 0.0000 C 0 0 0 0 0 0 2.7400 -1.6000 0.0000 C 0 0 0 0 0 0 1.7900 -1.2900 0.0000 N 0 0 0 0 0 0 1.0100 -1.7500 0.0000 C 0 0 0 0 0 0 0.1400 -1.2500 0.0000 C 0 0 0 0 0 0 0.1400 -0.2500 0.0000 C 0 0 0 0 0 0 -0.7200 0.2500 0.0000 C 0 0 0 0 0 0 -1.5900 -0.2500 0.0000 C 0 0 0 0 0 0 -1.5900 -1.2500 0.0000 C 0 0 0 0 0 0 -2.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -3.3200 -1.2500 0.0000 C 0 0 0 0 0 0 -3.3200 -0.2500 0.0000 C 0 0 0 0 0 0 -2.4600 0.2500 0.0000 C 0 0 0 0 0 0 -0.7200 -1.7500 0.0000 N 0 0 0 0 0 0 -0.7200 1.2500 0.0000 C 0 0 0 0 0 0 0.1400 1.7500 0.0000 O 0 0 0 0 0 0 -1.5900 1.7500 0.0000 O 0 0 0 0 0 0 1.7900 -0.2900 0.0000 N 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 20 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 20 1 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 2 0 9 10 1 0 9 17 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 16 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 2 0 17 19 1 0 M END > (4155) ST092766 > (4155) C15H13N3O2 > (4155) 267.287231445313 > (4155) > (4155) 52 > (4155) C > (4155) 11 > (4155) MyriaScreenII > (4155) http://myriascreen.com/ > (4155) Cc1nn(cc1)Cc1cc(c2c(cccc2)n1)C(O)=O > (4155) 2-[(3-methylpyrazolyl)methyl]quinoline-4-carboxylic acid > (4155) 5 > (4155) 4 > (4155) 4 > (4155) -4.11790704727173 > (4155) 3.32409310340881 > (4155) 2 > (4155) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.7600 0.3800 0.0000 C 0 0 0 0 0 0 -1.4300 -0.3800 0.0000 C 0 0 0 0 0 0 -1.1200 -1.3200 0.0000 C 0 0 0 0 0 0 -0.1500 -1.5200 0.0000 N 0 0 0 0 0 0 0.5200 -0.7900 0.0000 C 0 0 0 0 0 0 1.5000 -1.0000 0.0000 C 0 0 0 0 0 0 2.2400 -0.3300 0.0000 O 0 0 0 0 0 0 3.1300 -0.8500 0.0000 C 0 0 0 0 0 0 2.9100 -1.8200 0.0000 C 0 0 0 0 0 0 1.9100 -1.9400 0.0000 C 0 0 0 0 0 0 4.0500 -0.4700 0.0000 C 0 0 0 0 0 0 0.2000 0.1700 0.0000 C 0 0 0 0 0 0 -1.7900 -2.0600 0.0000 C 0 0 0 0 0 0 -2.7700 -1.8500 0.0000 C 0 0 0 0 0 0 -3.0700 -0.9100 0.0000 C 0 0 0 0 0 0 -2.4100 -0.1700 0.0000 C 0 0 0 0 0 0 -4.0500 -0.7000 0.0000 C 0 0 0 0 0 0 -1.0500 1.3400 0.0000 C 0 0 0 0 0 0 -0.3700 2.0600 0.0000 O 0 0 0 0 0 0 -2.0300 1.5600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 18 1 0 2 3 1 0 2 16 1 0 3 4 2 0 3 13 1 0 4 5 1 0 5 6 1 0 5 12 2 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 18 19 2 0 18 20 1 0 M END > (4156) ST092770 > (4156) C16H13NO3 > (4156) 267.284149169922 > (4156) > (4156) 52 > (4156) D > (4156) 11 > (4156) MyriaScreenII > (4156) http://myriascreen.com/ > (4156) c1(c2c(ccc(c2)C)nc(c2oc(C)cc2)c1)C(=O)O > (4156) 6-methyl-2-(5-methyl(2-furyl))quinoline-4-carboxylic acid > (4156) 4 > (4156) 4 > (4156) 3 > (4156) -4.40373373031616 > (4156) 4.36560726165771 > (4156) 3 > (4156) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 0.2300 0.4700 0.0000 C 0 0 0 0 0 0 1.0100 -0.1500 0.0000 C 0 0 0 0 0 0 0.6700 -1.0900 0.0000 C 0 0 0 0 0 0 -0.3300 -1.0500 0.0000 N 0 0 0 0 0 0 -0.9500 -1.8300 0.0000 C 0 0 0 0 0 0 -1.9400 -1.6800 0.0000 C 0 0 0 0 0 0 -0.6000 -0.0800 0.0000 N 0 0 0 0 0 0 1.9400 0.2200 0.0000 N 0 0 0 0 0 0 0.3700 1.4600 0.0000 C 0 0 0 0 0 0 1.3000 1.8300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 9 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 9 10 3 0 M END > (4157) ST092775 > (4157) C6H8N4 > (4157) 136.156478881836 > (4157) HCl > (4157) 52 > (4157) E > (4157) 11 > (4157) MyriaScreenII > (4157) http://myriascreen.com/ > (4157) c1(c(cn(n1)CC)N)C#N > (4157) 4-amino-1-ethylpyrazole-3-carbonitrile > (4157) 4 > (4157) 4 > (4157) 1 > (4157) -2.53626561164856 > (4157) 0.264083981513977 > (4157) 0 > (4157) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 1.7500 0.8600 0.0000 C 0 0 0 0 0 0 0.9000 0.3600 0.0000 C 0 0 0 0 0 0 0.9000 -0.6600 0.0000 C 0 0 0 0 0 0 0.0300 -1.1600 0.0000 C 0 0 0 0 0 0 -0.8400 -0.6600 0.0000 C 0 0 0 0 0 0 -0.8400 0.3600 0.0000 C 0 0 0 0 0 0 0.0100 0.8600 0.0000 C 0 0 0 0 0 0 -1.7100 -1.1600 0.0000 C 0 0 0 0 0 0 -1.7100 -2.1600 0.0000 C 0 0 0 0 0 0 -0.8400 -2.6600 0.0000 C 0 0 0 0 0 0 0.0300 -2.1600 0.0000 C 0 0 0 0 0 0 -2.5500 -2.6600 0.0000 C 0 0 0 0 0 0 -3.4200 -2.1600 0.0000 C 0 0 0 0 0 0 -3.4200 -1.1600 0.0000 C 0 0 0 0 0 0 -2.5500 -0.6600 0.0000 C 0 0 0 0 0 0 -4.3100 -2.6600 0.0000 O 0 0 0 0 0 0 -3.0500 -3.5300 0.0000 C 0 0 0 0 0 0 -1.9700 -3.4600 0.0000 C 0 0 0 0 0 0 -1.7100 -0.1600 0.0000 C 0 0 0 0 0 0 0.0200 -0.2000 0.0000 C 0 0 0 0 0 0 1.7500 -1.1600 0.0000 C 0 0 0 0 0 0 2.6200 -0.6600 0.0000 C 0 0 0 0 0 0 2.6200 0.3600 0.0000 C 0 0 0 0 0 0 3.3600 1.0300 0.0000 C 0 0 0 0 0 0 2.9400 1.9200 0.0000 C 0 0 0 0 0 0 1.9700 1.8400 0.0000 C 0 0 0 0 0 0 1.3100 2.6000 0.0000 C 0 0 0 0 0 0 0.3200 2.4300 0.0000 C 0 0 0 0 0 0 1.6600 3.5300 0.0000 C 0 0 0 0 0 0 3.5800 0.0500 0.0000 C 0 0 0 0 0 0 3.7000 -0.5300 0.0000 O 0 0 0 0 0 0 0.9000 -1.6700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 26 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 21 1 0 3 32 1 0 4 5 1 0 4 11 1 0 4 20 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 8 15 1 0 8 19 1 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 1 0 12 17 1 0 12 18 1 0 13 14 1 0 13 16 2 0 14 15 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 30 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 2 0 30 31 2 0 M END > (4158) ST092787 > (4158) C30H46O2 > (4158) 438.694030761719 > (4158) > (4158) 52 > (4158) F > (4158) 11 > (4158) MyriaScreenII > (4158) http://myriascreen.com/ > (4158) C1C2C3C(CCC2(C2(C(C4(C(C(C(=O)CC4)(C)C)CC2)C)C1)C)C)(CCC3C(C)=C)C=O > (4158) 1,2,14,18,18-pentamethyl-8-(1-methylvinyl)-17-oxopentacyclo[11.8.0.0<2,10>.0<5 ,9>.0<14,19>]henicosane-5-carbaldehyde > (4158) 2 > (4158) 3 > (4158) 2 > (4158) -7.49049615859985 > (4158) 10.7592687606812 > (4158) 2 > (4158) 0 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.2900 0.0000 C 0 0 0 0 0 0 0.4100 -0.7700 0.0000 C 0 0 0 0 0 0 0.4100 0.1900 0.0000 C 0 0 0 0 0 0 1.3000 0.7200 0.0000 C 0 0 0 0 0 0 2.2000 0.1900 0.0000 C 0 0 0 0 0 0 2.2000 -0.7700 0.0000 C 0 0 0 0 0 0 1.3000 -1.2900 0.0000 C 0 0 0 0 0 0 3.0500 0.7200 0.0000 C 0 0 0 0 0 0 3.0500 1.7700 0.0000 C 0 0 0 0 0 0 2.2000 2.2200 0.0000 C 0 0 0 0 0 0 1.3000 1.7700 0.0000 C 0 0 0 0 0 0 3.1200 2.5700 0.0000 C 0 0 0 0 0 0 3.2000 3.5400 0.0000 O 0 0 0 0 0 0 2.3900 4.1100 0.0000 C 0 0 0 0 0 0 3.8800 1.9300 0.0000 O 0 0 0 0 0 0 1.2000 2.7200 0.0000 C 0 0 0 0 0 0 2.9700 -0.2900 0.0000 C 0 0 0 0 0 0 -0.4300 0.7200 0.0000 C 0 0 0 0 0 0 -1.3100 0.1900 0.0000 C 0 0 0 0 0 0 -1.3100 -0.7700 0.0000 C 0 0 0 0 0 0 -2.1900 -1.2900 0.0000 C 0 0 0 0 0 0 -2.1900 -2.3300 0.0000 C 0 0 0 0 0 0 -1.3100 -2.8100 0.0000 C 0 0 0 0 0 0 -0.4300 -2.3300 0.0000 C 0 0 0 0 0 0 -3.0200 -2.8100 0.0000 C 0 0 0 0 0 0 -3.9200 -2.3300 0.0000 C 0 0 0 0 0 0 -3.9200 -1.2900 0.0000 C 0 0 0 0 0 0 -3.0200 -0.7700 0.0000 C 0 0 0 0 0 0 -4.7700 -2.8300 0.0000 O 0 0 0 0 0 0 -2.4300 -3.5200 0.0000 C 0 0 0 0 0 0 -3.5700 -3.5800 0.0000 C 0 0 0 0 0 0 -2.2200 -0.3200 0.0000 C 0 0 0 0 0 0 -1.8400 0.5100 0.0000 O 0 0 0 0 0 0 0.4600 -1.6600 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 24 1 0 1 35 1 0 2 3 1 0 2 7 1 0 2 34 1 0 3 4 1 0 3 18 2 0 4 5 1 0 4 11 1 0 5 6 1 0 5 8 1 0 5 17 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 16 1 0 12 13 1 0 12 15 2 0 13 14 1 0 18 19 1 0 19 20 1 0 19 33 2 0 20 21 1 0 21 22 1 0 21 28 1 0 21 32 1 0 22 23 1 0 22 25 1 0 23 24 1 0 25 26 1 0 25 30 1 0 25 31 1 0 26 27 1 0 26 29 2 0 27 28 1 0 M END > (4159) ST092795 > (4159) C31H46O4 > (4159) 482.703826904297 > (4159) > (4159) 52 > (4159) G > (4159) 11 > (4159) MyriaScreenII > (4159) http://myriascreen.com/ > (4159) C1C2(C3(C(C4C(CCC(C4)(C(OC)=O)C)(C)CC3)=CC(C2C2(C(C(C(=O)CC2)(C)C)C1)C)=O)C)C > (4159) methyl 1,2,5,8,15,19,19-heptamethyl-13,18-dioxopentacyclo[12.8.0.0<2,11>.0<5,1 0>.0<15,20>]docos-11-ene-8-carboxylate > (4159) 4 > (4159) 3 > (4159) 2 > (4159) -7.2367205619812 > (4159) 9.45152473449707 > (4159) 4 > (4159) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -1.2500 -1.3000 0.0000 C 0 0 0 0 0 0 -0.3800 -1.8100 0.0000 N 0 0 0 0 0 0 0.4800 -1.3000 0.0000 C 0 0 0 0 0 0 0.4800 -0.3000 0.0000 N 0 0 0 0 0 0 -0.3800 0.2100 0.0000 C 0 0 0 0 0 0 -1.2500 -0.3000 0.0000 N 0 0 0 0 0 0 -0.3800 1.2100 0.0000 N 0 0 0 0 0 0 0.4800 1.7100 0.0000 C 0 0 0 0 0 0 1.3700 1.2100 0.0000 C 0 0 0 0 0 0 2.2500 1.6900 0.0000 C 0 0 0 0 0 0 2.2800 2.7300 0.0000 C 0 0 0 0 0 0 1.3700 3.2300 0.0000 C 0 0 0 0 0 0 0.4800 2.7300 0.0000 C 0 0 0 0 0 0 1.3400 -1.7800 0.0000 N 0 0 0 0 0 0 2.1900 -1.2800 0.0000 C 0 0 0 0 0 0 3.0700 -1.7700 0.0000 C 0 0 0 0 0 0 3.9300 -1.2500 0.0000 C 0 0 0 0 0 0 3.9100 -0.2600 0.0000 C 0 0 0 0 0 0 3.0400 0.2300 0.0000 C 0 0 0 0 0 0 2.1900 -0.2900 0.0000 C 0 0 0 0 0 0 3.0400 1.1300 0.0000 C 0 0 0 0 0 0 3.0800 -2.7600 0.0000 C 0 0 0 0 0 0 -2.1300 -1.7800 0.0000 N 0 0 0 0 0 0 -2.1600 -2.7400 0.0000 C 0 0 0 0 0 0 -3.0900 -3.3000 0.0000 C 0 0 0 0 0 0 -2.9300 -1.2700 0.0000 C 0 0 0 0 0 0 -3.8100 -1.7200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 3 4 2 0 3 14 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 22 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 23 24 1 0 23 26 1 0 24 25 1 0 26 27 1 0 M END > (4160) ST092807 > (4160) C21H26N6 > (4160) 362.477874755859 > (4160) HCl > (4160) 52 > (4160) H > (4160) 11 > (4160) MyriaScreenII > (4160) http://myriascreen.com/ > (4160) c1(nc(Nc2c(ccc(c2)C)C)nc(n1)Nc1ccccc1)N(CC)CC > (4160) {6-[(2,5-dimethylphenyl)amino]-4-(phenylamino)(1,3,5-triazin-2-yl)}diethylamin e > (4160) 6 > (4160) 4 > (4160) 2 > (4160) -4.85004377365112 > (4160) 3.77335166931152 > (4160) 0 > (4160) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -1.1000 0.1900 0.0000 N 0 0 0 0 0 0 -0.2800 0.6600 0.0000 C 0 0 0 0 0 0 0.5500 0.1900 0.0000 C 0 0 0 0 0 0 2.5300 0.1900 0.0000 S 0 0 0 0 0 0 2.5300 -0.6000 0.0000 C 0 0 0 0 0 0 1.3900 -1.2500 0.0000 C 0 0 0 0 0 0 0.5500 -0.7600 0.0000 C 0 0 0 0 0 0 -0.2800 -1.2400 0.0000 N 0 0 0 0 0 0 -1.1000 -0.7600 0.0000 C 0 0 0 0 0 0 -1.7000 -1.1200 0.0000 O 0 0 0 0 0 0 -2.5300 -0.6500 0.0000 C 0 0 0 0 0 0 -0.2800 1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 9 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 M END > (4161) S217484 > (4161) C7H8N2O2S > (4161) 184.218795776367 > (4161) > (4161) 53 > (4161) A > (4161) 2 > (4161) MyriaScreenII > (4161) http://myriascreen.com/ > (4161) n1c(c2SCCc2nc1OC)O > (4161) 2-methoxy-6,7-dihydrothiopheno[3,2-d]pyrimidin-4-ol > (4161) 4 > (4161) 4 > (4161) 2 > (4161) -2.80339884757996 > (4161) 0.629055321216583 > (4161) 2 > (4161) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -2.7200 0.4600 0.0000 N 0 0 0 0 0 0 -1.8400 0.9700 0.0000 C 0 0 0 0 0 0 -0.9500 0.4600 0.0000 C 0 0 0 0 0 0 -0.0600 0.9700 0.0000 C 0 0 0 0 0 0 -0.0600 1.9100 0.0000 C 0 0 0 0 0 0 1.0500 0.9700 0.0000 N 0 0 0 0 0 0 1.9900 1.4900 0.0000 N 0 0 0 0 0 0 3.1500 0.9700 0.0000 C 0 0 0 0 0 0 3.1500 1.9100 0.0000 S 0 0 0 0 0 0 4.2600 0.9700 0.0000 N 0 0 0 0 0 0 -0.9500 -0.5600 0.0000 C 0 0 0 0 0 0 -1.8400 -1.0700 0.0000 N 0 0 0 0 0 0 -2.7200 -0.5600 0.0000 C 0 0 0 0 0 0 -3.3700 -0.9400 0.0000 N 0 0 0 0 0 0 -4.2600 -0.4300 0.0000 C 0 0 0 0 0 0 -3.3700 -1.9100 0.0000 C 0 0 0 0 0 0 -1.8400 1.6400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 13 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 1 0 M END > (4162) S217743 > (4162) C10H16N6S > (4162) 252.343475341797 > (4162) > (4162) 53 > (4162) B > (4162) 2 > (4162) MyriaScreenII > (4162) http://myriascreen.com/ > (4162) n1c(c(/C(C)=N C(=S)N)cnc1N(C)C)C > (4162) ({(1E)-2-[2-(dimethylamino)-4-methylpyrimidin-5-yl]-1-azaprop-1-enyl}amino)ami nomethane-1-thione > (4162) 6 > (4162) 4 > (4162) 2 > (4162) -2.99609184265137 > (4162) 0.088357537984848 > (4162) 0 > (4162) 3 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 1.8000 0.4800 0.0000 N 0 0 0 0 0 0 0.8000 0.4800 0.0000 C 0 0 0 0 0 0 0.4900 -0.4800 0.0000 C 0 0 0 0 0 0 1.3000 -1.0600 0.0000 N 0 0 0 0 0 0 2.1100 -0.4800 0.0000 C 0 0 0 0 0 0 -0.3800 -0.9800 0.0000 C 0 0 0 0 0 0 -0.3800 -1.9700 0.0000 O 0 0 0 0 0 0 -1.2400 -0.4800 0.0000 O 0 0 0 0 0 0 -2.1100 -0.9700 0.0000 C 0 0 0 0 0 0 -0.0700 0.9800 0.0000 C 0 0 0 0 0 0 -0.0700 1.9700 0.0000 O 0 0 0 0 0 0 -0.9400 0.4800 0.0000 O 0 0 0 0 0 0 -1.8000 0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 2 10 1 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 2 0 6 8 1 0 8 9 1 0 10 11 2 0 10 12 1 0 12 13 1 0 M END > (4163) S22013 > (4163) C7H8N2O4 > (4163) 184.151596069336 > (4163) > (4163) 53 > (4163) C > (4163) 2 > (4163) MyriaScreenII > (4163) http://myriascreen.com/ > (4163) n1c(c([nH]c1)C(OC)=O)C(OC)=O > (4163) methyl 5-(methoxycarbonyl)imidazole-4-carboxylate > (4163) 6 > (4163) 4 > (4163) 4 > (4163) -2.60165476799011 > (4163) -1.20319556444883E-02 > (4163) 4 > (4163) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -1.9100 0.2100 0.0000 N 0 0 0 0 0 0 -0.9700 0.7500 0.0000 C 0 0 0 0 0 0 -0.0200 0.2000 0.0000 C 0 0 0 0 0 0 -0.0200 -0.8800 0.0000 C 0 0 0 0 0 0 -0.9700 -1.4300 0.0000 N 0 0 0 0 0 0 -1.9100 -0.8800 0.0000 C 0 0 0 0 0 0 -2.6300 -1.2900 0.0000 N 0 0 0 0 0 0 0.7400 -1.3300 0.0000 O 0 0 0 0 0 0 0.7400 0.6500 0.0000 C 0 0 0 0 0 0 1.6900 0.1000 0.0000 C 0 0 0 0 0 0 2.6300 0.6500 0.0000 O 0 0 0 0 0 0 -0.9700 1.4300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 9 10 1 0 10 11 1 0 M END > (4164) S220930 > (4164) C7H11N3O2 > (4164) 169.183364868164 > (4164) > (4164) 53 > (4164) D > (4164) 2 > (4164) MyriaScreenII > (4164) http://myriascreen.com/ > (4164) n1c(c(c(nc1N)O)CCO)C > (4164) 2-amino-5-(2-hydroxyethyl)-6-methylpyrimidin-4-ol > (4164) 5 > (4164) 4 > (4164) 4 > (4164) -2.26240706443787 > (4164) -0.63017326593399 > (4164) 2 > (4164) 4 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -3.1300 -1.7600 0.0000 O 0 0 0 0 0 0 -2.1900 -0.8200 0.0000 S 0 0 0 0 0 0 -1.2600 -1.7600 0.0000 O 0 0 0 0 0 0 -2.9800 -0.3700 0.0000 C 0 0 0 0 0 0 -2.9800 0.2800 0.0000 C 0 0 0 0 0 0 -1.4300 0.2800 0.0000 C 0 0 0 0 0 0 -0.7000 0.9800 0.0000 S 0 0 0 0 0 0 -0.6300 1.9600 0.0000 C 0 0 0 0 0 0 0.1100 1.9400 0.0000 N 0 0 0 0 0 0 0.1600 3.4600 0.0000 C 0 0 0 0 0 0 -0.5100 3.4900 0.0000 N 0 0 0 0 0 0 -1.0200 2.6900 0.0000 N 0 0 0 0 0 0 -1.4300 -0.3900 0.0000 C 0 0 0 0 0 0 3.1300 -0.0300 0.0000 Br 0 0 0 0 0 0 1 2 2 0 2 3 2 0 2 4 1 0 2 13 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 13 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 11 12 1 0 M END > (4165) S22633 > (4165) C6H8BrN3O2S2 > (4165) 298.184539794922 > (4165) > (4165) 53 > (4165) E > (4165) 2 > (4165) MyriaScreenII > (4165) http://myriascreen.com/ > (4165) O=S1(=O)C=CC(Sc2ncn[nH]2)C1.Br > (4165) 4-(1H-1,2,4-triazol-5-ylthio)-4,5-dihydrothiophene-1,1-dione, bromide > (4165) 5 > (4165) 4 > (4165) 2 > (4165) -2.95745706558228 > (4165) 0.385942399501801 > (4165) 2 > (4165) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 1.4400 -0.9600 0.0000 C 0 0 0 0 0 0 1.4400 -1.8400 0.0000 O 0 0 0 0 0 0 0.2600 -0.9600 0.0000 N 0 0 0 0 0 0 0.2600 -0.3700 0.0000 C 0 0 0 0 0 0 -0.7900 0.2300 0.0000 C 0 0 0 0 0 0 -0.7900 1.2000 0.0000 C 0 0 0 0 0 0 -0.1600 1.8400 0.0000 C 0 0 0 0 0 0 0.8900 1.8400 0.0000 C 0 0 0 0 0 0 1.6800 1.2000 0.0000 C 0 0 0 0 0 0 1.4300 0.2200 0.0000 C 0 0 0 0 0 0 -1.6300 1.6900 0.0000 C 0 0 0 0 0 0 -2.4700 1.2000 0.0000 C 0 0 0 0 0 0 -2.4700 0.2300 0.0000 C 0 0 0 0 0 0 -1.6300 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 1 0 4 5 1 0 4 10 1 0 5 6 2 0 5 14 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 M END > (4166) S240923 > (4166) C12H15NO > (4166) 189.257232666016 > (4166) > (4166) 53 > (4166) F > (4166) 2 > (4166) MyriaScreenII > (4166) http://myriascreen.com/ > (4166) C(=O)NC1c2c(CCCC1)cccc2 > (4166) N-(1,2,3,4,5-pentahydrobenzo[a][7]annulenyl)carboxamide > (4166) 2 > (4166) 4 > (4166) 1 > (4166) -3.82418060302734 > (4166) 3.32433748245239 > (4166) 1 > (4166) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -1.6600 -0.3600 0.0000 N 0 0 0 0 0 0 -2.5700 0.1700 0.0000 C 0 0 0 0 0 0 -2.5700 1.0400 0.0000 C 0 0 0 0 0 0 -0.7300 1.0400 0.0000 C 0 0 0 0 0 0 -0.7300 0.1700 0.0000 C 0 0 0 0 0 0 -0.0800 -0.2100 0.0000 N 0 0 0 0 0 0 0.6400 -0.2100 0.0000 C 0 0 0 0 0 0 1.1100 0.6300 0.0000 C 0 0 0 0 0 0 2.0800 0.6300 0.0000 C 0 0 0 0 0 0 2.5700 -0.2100 0.0000 C 0 0 0 0 0 0 2.0800 -1.0400 0.0000 C 0 0 0 0 0 0 1.1100 -1.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 M END > (4167) S241326 > (4167) C10H12N2 > (4167) 160.218765258789 > (4167) > (4167) 53 > (4167) G > (4167) 2 > (4167) MyriaScreenII > (4167) http://myriascreen.com/ > (4167) N1=C(CCC1)Nc1ccccc1 > (4167) phenyl-1-pyrrolin-2-ylamine > (4167) 2 > (4167) 4 > (4167) 0 > (4167) -3.72907996177673 > (4167) 3.50535321235657 > (4167) 0 > (4167) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 1.0000 1.6900 0.0000 O 0 0 0 0 0 0 1.0000 1.0100 0.0000 C 0 0 0 0 0 0 0.0500 0.4500 0.0000 C 0 0 0 0 0 0 0.0500 -0.6400 0.0000 C 0 0 0 0 0 0 1.0000 -1.1900 0.0000 N 0 0 0 0 0 0 1.9500 -0.6400 0.0000 C 0 0 0 0 0 0 2.7900 -1.1300 0.0000 O 0 0 0 0 0 0 1.9500 0.4500 0.0000 N 0 0 0 0 0 0 -0.8800 0.9800 0.0000 C 0 0 0 0 0 0 -1.8300 0.4300 0.0000 O 0 0 0 0 0 0 -2.7900 0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 8 1 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 9 10 1 0 10 11 1 0 M END > (4168) S244279 > (4168) C6H8N2O3 > (4168) 156.141204833984 > (4168) > (4168) 53 > (4168) H > (4168) 2 > (4168) MyriaScreenII > (4168) http://myriascreen.com/ > (4168) O=c1c(c[nH]c(=O)[nH]1)COC > (4168) 5-(methoxymethyl)-1,3-dihydropyrimidine-2,4-dione > (4168) 5 > (4168) 4 > (4168) 2 > (4168) -2.00553417205811 > (4168) -1.5445214509964 > (4168) 3 > (4168) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -2.6200 -0.7600 0.0000 N 0 0 0 0 0 0 -2.6200 0.2100 0.0000 C 0 0 0 0 0 0 -1.7800 0.6800 0.0000 C 0 0 0 0 0 0 -0.9600 0.2100 0.0000 C 0 0 0 0 0 0 0.9700 0.2100 0.0000 N 0 0 0 0 0 0 0.9700 -0.8300 0.0000 C 0 0 0 0 0 0 0.0500 -1.3500 0.0000 N 0 0 0 0 0 0 -0.9600 -0.7600 0.0000 C 0 0 0 0 0 0 -1.7800 -1.2400 0.0000 C 0 0 0 0 0 0 1.6300 -1.2100 0.0000 O 0 0 0 0 0 0 1.6800 0.9200 0.0000 C 0 0 0 0 0 0 2.6200 0.6700 0.0000 C 0 0 0 0 0 0 1.6800 1.7900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 5 11 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 1 0 11 12 1 0 11 13 1 0 M END > (4169) S245615 > (4169) C9H11N3O > (4169) 177.205963134766 > (4169) > (4169) 53 > (4169) A > (4169) 3 > (4169) MyriaScreenII > (4169) http://myriascreen.com/ > (4169) n1cc2[nH]c(n(c2cc1)C(C)C)=O > (4169) 1-(methylethyl)-4-imidazolino[4,5-c]pyridin-2-one > (4169) 4 > (4169) 4 > (4169) 1 > (4169) -3.05406260490417 > (4169) 1.12194061279297 > (4169) 1 > (4169) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.5000 -0.7400 0.0000 N 0 0 0 0 0 0 -0.5000 -0.1600 0.0000 C 0 0 0 0 0 0 -0.5000 0.6200 0.0000 C 0 0 0 0 0 0 1.3700 0.6200 0.0000 N 0 0 0 0 0 0 1.3700 -0.2400 0.0000 C 0 0 0 0 0 0 2.0000 -0.6000 0.0000 C 0 0 0 0 0 0 -0.9900 1.1200 0.0000 N 0 0 0 0 0 0 -2.0000 1.1200 0.0000 O 0 0 0 0 0 0 -0.9900 2.1200 0.0000 O 0 0 0 0 0 0 0.5000 -1.6200 0.0000 C 0 0 0 0 0 0 1.3700 -2.1200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 1 0 7 9 2 0 10 11 1 0 M CHG 2 7 1 8 -1 M END > (4170) S245658 > (4170) C6H9N3O2 > (4170) 155.156478881836 > (4170) > (4170) 53 > (4170) B > (4170) 3 > (4170) MyriaScreenII > (4170) http://myriascreen.com/ > (4170) n1(cc(nc1C)[N+]([O-])=O)CC > (4170) 1-ethyl-2-methyl-4-nitroimidazole > (4170) 5 > (4170) 4 > (4170) 1 > (4170) -3.03030014038086 > (4170) 1.43394982814789 > (4170) 2 > (4170) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 19 0 0 0 0 0 0 0 0999 V2000 -1.7000 0.2300 0.0000 C 0 0 0 0 0 0 -1.2600 1.0000 0.0000 C 0 0 0 0 0 0 -0.3200 1.0000 0.0000 C 0 0 0 0 0 0 0.4100 0.5800 0.0000 C 0 0 0 0 0 0 -0.0500 -0.2100 0.0000 C 0 0 0 0 0 0 -0.8100 0.2300 0.0000 C 0 0 0 0 0 0 -0.3200 1.5900 0.0000 C 0 0 0 0 0 0 -0.0500 -1.0300 0.0000 C 0 0 0 0 0 0 -1.7000 -1.0300 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2700 0.0000 C 0 0 0 0 0 0 0.4100 -0.2700 0.0000 C 0 0 0 0 0 0 0.8100 -0.9700 0.0000 N 0 0 0 0 0 0 1.7000 -0.9700 0.0000 O 0 0 0 0 0 0 0.2700 -1.5900 0.0000 N 0 0 0 0 0 0 1.1600 -1.5900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 8 14 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 M END > (4171) S247812 > (4171) C11H12N2O2 > (4171) 204.228561401367 > (4171) > (4171) 53 > (4171) C > (4171) 3 > (4171) MyriaScreenII > (4171) http://myriascreen.com/ > (4171) C1C2C3C4C1C\1C2\C(C3C4C1=N/O)=N/O > (4171) 4,10-di(hydroxyimino)pentacyclo[6.3.0.0<2,6>.0<3,11>.0<5,9>]undecane > (4171) 4 > (4171) 4 > (4171) 2 > (4171) -3.35547494888306 > (4171) 2.44655847549438 > (4171) 2 > (4171) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 31 0 0 0 0 0 0 0 0999 V2000 -3.9500 -0.6000 0.0000 Br 0 0 0 0 0 0 -3.3800 -0.0300 0.0000 C 0 0 0 0 0 0 -3.3800 1.2300 0.0000 C 0 0 0 0 0 0 -2.7700 1.8400 0.0000 C 0 0 0 0 0 0 -1.8900 1.8400 0.0000 C 0 0 0 0 0 0 -0.9900 1.3200 0.0000 C 0 0 0 0 0 0 -1.5400 0.7800 0.0000 C 0 0 0 0 0 0 -2.3300 1.2300 0.0000 C 0 0 0 0 0 0 -1.8900 2.7400 0.0000 C 0 0 0 0 0 0 -1.5400 -0.0300 0.0000 C 0 0 0 0 0 0 -2.7700 0.6900 0.0000 C 0 0 0 0 0 0 -0.9900 0.6900 0.0000 C 0 0 0 0 0 0 -0.4400 -0.1000 0.0000 N 0 0 0 0 0 0 0.3600 0.2900 0.0000 N 0 0 0 0 0 0 0.9900 -0.5700 0.0000 C 0 0 0 0 0 0 0.3300 -1.1900 0.0000 C 0 0 0 0 0 0 0.5400 -2.0800 0.0000 C 0 0 0 0 0 0 1.4000 -2.3500 0.0000 C 0 0 0 0 0 0 2.0700 -1.7200 0.0000 C 0 0 0 0 0 0 1.8600 -0.8400 0.0000 C 0 0 0 0 0 0 1.5500 -3.0100 0.0000 N 0 0 0 0 0 0 2.4300 -3.2700 0.0000 O 0 0 0 0 0 0 0.8800 -3.6400 0.0000 O 0 0 0 0 0 0 -0.2300 -1.0200 0.0000 N 0 0 0 0 0 0 -0.3000 -0.7000 0.0000 O 0 0 0 0 0 0 -0.9000 -1.6400 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 11 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 12 1 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 24 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 21 23 2 0 24 25 1 0 24 26 2 0 M CHG 4 21 1 22 -1 24 1 25 -1 M END > (4172) S247901 > (4172) C17H15BrN4O4 > (4172) 419.234649658203 > (4172) > (4172) 53 > (4172) D > (4172) 3 > (4172) MyriaScreenII > (4172) http://myriascreen.com/ > (4172) BrC1C2C3C4C\5C(C2C4)C1C3C5=N/Nc1c(cc(cc1)[N+]([O-])=O)[N+]([O-])=O > (4172) (2,4-dinitrophenyl)[(7-bromopentacyclo[6.3.0.0<2,6>.0<3,10>.0<5,9>]undec-4-yli dene)azamethyl]amine > (4172) 8 > (4172) 3 > (4172) 1 > (4172) -5.34401035308838 > (4172) 6.63668346405029 > (4172) 4 > (4172) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 37 0 0 0 0 0 0 0 0999 V2000 -0.9700 -2.3600 0.0000 O 0 0 0 0 0 0 -0.3100 -1.9800 0.0000 C 0 0 0 0 0 0 0.4900 -2.4400 0.0000 O 0 0 0 0 0 0 1.2900 -1.9800 0.0000 C 0 0 0 0 0 0 1.2900 -1.0600 0.0000 O 0 0 0 0 0 0 0.4900 -0.5900 0.0000 C 0 0 0 0 0 0 0.4900 0.0000 0.0000 O 0 0 0 0 0 0 -0.3100 -1.0600 0.0000 C 0 0 0 0 0 0 -1.1400 -0.5800 0.0000 C 0 0 0 0 0 0 -1.1400 0.2300 0.0000 C 0 0 0 0 0 0 -2.0600 0.7700 0.0000 C 0 0 0 0 0 0 -3.1600 0.7700 0.0000 C 0 0 0 0 0 0 -2.5600 1.5200 0.0000 C 0 0 0 0 0 0 -1.5400 1.5200 0.0000 C 0 0 0 0 0 0 -0.5500 0.9500 0.0000 C 0 0 0 0 0 0 -0.5500 0.1300 0.0000 C 0 0 0 0 0 0 -2.5600 0.1300 0.0000 C 0 0 0 0 0 0 -3.1600 -0.5800 0.0000 C 0 0 0 0 0 0 1.0900 1.0800 0.0000 C 0 0 0 0 0 0 1.0900 2.0000 0.0000 C 0 0 0 0 0 0 0.5800 2.3000 0.0000 O 0 0 0 0 0 0 1.8900 2.4600 0.0000 O 0 0 0 0 0 0 2.6900 2.0000 0.0000 C 0 0 0 0 0 0 2.6900 1.0800 0.0000 O 0 0 0 0 0 0 1.8800 0.6100 0.0000 C 0 0 0 0 0 0 1.8800 -0.1800 0.0000 O 0 0 0 0 0 0 2.5300 2.6000 0.0000 C 0 0 0 0 0 0 3.3500 2.0000 0.0000 C 0 0 0 0 0 0 -1.5400 2.2200 0.0000 C 0 0 0 0 0 0 1.7500 -1.5300 0.0000 C 0 0 0 0 0 0 1.6100 -2.5300 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 8 1 0 3 4 1 0 4 5 1 0 4 30 1 0 4 31 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 9 18 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 29 1 0 12 13 1 0 12 18 1 0 13 14 1 0 13 17 1 0 14 15 1 0 14 29 1 0 15 16 1 0 16 17 1 0 16 19 1 0 17 18 1 0 19 20 1 0 19 25 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 23 27 1 0 23 28 1 0 24 25 1 0 25 26 2 0 M END > (4173) S248010 > (4173) C23H24O8 > (4173) 428.438751220703 > (4173) > (4173) 53 > (4173) E > (4173) 3 > (4173) MyriaScreenII > (4173) http://myriascreen.com/ > (4173) O=C1OC(OC(=O)/C1=C1/C2C3C4C5C(C2C(C5C14)C1C(=O)OC(OC1=O)(C)C)C3)(C)C > (4173) 5-[10-(2,2-dimethyl-4,6-dioxo(1,3-dioxan-5-yl))pentacyclo[6.3.0.0<2,6>.0<3,11> .0<5,9>]undec-4-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione > (4173) 8 > (4173) 4 > (4173) 1 > (4173) -5.29836177825928 > (4173) 5.0568699836731 > (4173) 8 > (4173) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 1 0 0 0 0 0999 V2000 -1.6000 -1.3900 0.0000 C 0 0 0 0 0 0 -0.8900 -0.5900 0.0000 C 0 0 1 0 0 0 -1.4500 -0.3700 0.0000 H 0 0 0 0 0 0 -0.9000 0.3800 0.0000 C 0 0 0 0 0 0 0.0500 0.7200 0.0000 C 0 0 2 0 0 0 0.9700 0.3400 0.0000 C 0 0 0 0 0 0 0.9500 -0.6200 0.0000 C 0 0 1 0 0 0 0.3000 -1.4900 0.0000 C 0 0 0 0 0 0 -0.6200 -1.1200 0.0000 C 0 0 2 0 0 0 -0.6700 -2.1200 0.0000 H 0 0 0 0 0 0 -0.6200 -0.0900 0.0000 C 0 0 0 0 0 0 0.0500 -0.8800 0.0000 C 0 0 0 0 0 0 1.8200 -1.1200 0.0000 Br 0 0 0 0 0 0 0.0900 1.6100 0.0000 C 0 0 0 0 0 0 -0.7400 2.1800 0.0000 O 0 0 0 0 0 0 0.9800 2.0500 0.0000 O 0 0 0 0 0 0 2 1 1 0 9 1 1 0 2 3 1 6 2 4 1 0 2 12 1 0 5 4 1 0 5 6 1 0 5 11 1 0 5 14 1 1 7 6 1 0 7 8 1 0 7 12 1 0 7 13 1 6 9 8 1 0 9 10 1 1 9 11 1 0 14 15 1 0 14 16 2 0 M END > (4174) S248150 > (4174) C11H15BrO2 > (4174) 259.142913818359 > (4174) > (4174) 53 > (4174) F > (4174) 3 > (4174) MyriaScreenII > (4174) http://myriascreen.com/ > (4174) C1[C@H]2(C[C]3(C[C](C2)(C[C@@H]1(C3))C(O)=O)Br) > (4174) (5S,8R)-3-bromoadamantanecarboxylic acid > (4174) 2 > (4174) 4 > (4174) 1 > (4174) -3.96794724464417 > (4174) 3.96716547012329 > (4174) 2 > (4174) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -1.5300 -0.8300 0.0000 N 0 0 0 0 0 0 -1.5300 0.2500 0.0000 C 0 0 0 0 0 0 -0.6000 0.7900 0.0000 C 0 0 0 0 0 0 0.3400 0.2500 0.0000 C 0 0 0 0 0 0 0.3400 -0.8300 0.0000 N 0 0 0 0 0 0 -0.6000 -1.3700 0.0000 C 0 0 0 0 0 0 -0.6000 -2.1300 0.0000 C 0 0 0 0 0 0 1.1000 0.7000 0.0000 O 0 0 0 0 0 0 -0.6000 1.5800 0.0000 C 0 0 0 0 0 0 0.3500 2.1300 0.0000 C 0 0 0 0 0 0 1.2900 1.5800 0.0000 C 0 0 0 0 0 0 2.2400 2.1300 0.0000 C 0 0 0 0 0 0 -2.2400 0.6600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 13 1 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (4175) S24911 > (4175) C9H14N2O2 > (4175) 182.222442626953 > (4175) > (4175) 53 > (4175) G > (4175) 3 > (4175) MyriaScreenII > (4175) http://myriascreen.com/ > (4175) n1c(nc(c(c1O)CCCC)O)C > (4175) 5-butyl-2-methylpyrimidine-4,6-diol > (4175) 4 > (4175) 4 > (4175) 4 > (4175) -2.91488528251648 > (4175) 1.09641349315643 > (4175) 2 > (4175) 2 $$$$ 12131116032D http://www.chemnavigator.com 35 40 0 0 0 0 0 0 0 0999 V2000 -5.8500 -1.8400 0.0000 C 0 0 0 0 0 0 -5.8500 -2.7200 0.0000 O 0 0 0 0 0 0 -4.8200 -1.8400 0.0000 O 0 0 0 0 0 0 -4.0600 -1.4000 0.0000 C 0 0 0 0 0 0 -3.2100 -1.9000 0.0000 C 0 0 0 0 0 0 -2.3800 -1.4100 0.0000 C 0 0 0 0 0 0 -2.3800 -0.4400 0.0000 C 0 0 0 0 0 0 -1.5400 0.0500 0.0000 C 0 0 0 0 0 0 -0.7000 -0.4300 0.0000 C 0 0 0 0 0 0 -0.6900 -1.4200 0.0000 C 0 0 0 0 0 0 -1.5400 -1.9000 0.0000 C 0 0 0 0 0 0 0.1400 0.0500 0.0000 C 0 0 0 0 0 0 0.1400 1.0200 0.0000 C 0 0 0 0 0 0 -0.7000 1.5000 0.0000 O 0 0 0 0 0 0 -1.5400 1.0200 0.0000 C 0 0 0 0 0 0 -1.7700 1.1500 0.0000 O 0 0 0 0 0 0 2.0500 1.0200 0.0000 C 0 0 0 0 0 0 2.0500 -0.0700 0.0000 C 0 0 0 0 0 0 2.9900 -0.6100 0.0000 O 0 0 0 0 0 0 3.9200 -0.0700 0.0000 C 0 0 0 0 0 0 3.9200 1.0200 0.0000 C 0 0 0 0 0 0 4.3900 1.4900 0.0000 C 0 0 0 0 0 0 4.5400 -0.4200 0.0000 C 0 0 0 0 0 0 5.3700 0.0600 0.0000 O 0 0 0 0 0 0 6.2100 -0.4200 0.0000 C 0 0 0 0 0 0 6.2100 -1.3900 0.0000 C 0 0 0 0 0 0 5.3700 -1.8700 0.0000 C 0 0 0 0 0 0 4.5400 -1.3900 0.0000 C 0 0 0 0 0 0 6.8300 -1.7500 0.0000 C 0 0 0 0 0 0 1.0400 -0.4800 0.0000 C 0 0 0 0 0 0 0.1400 1.9000 0.0000 C 0 0 0 0 0 0 -3.2100 0.0500 0.0000 C 0 0 0 0 0 0 -4.0600 -0.4400 0.0000 C 0 0 0 0 0 0 -2.3800 0.5300 0.0000 C 0 0 0 0 0 0 -6.8300 -1.8400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 35 1 0 3 4 1 0 4 5 1 0 4 33 1 0 5 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 7 32 1 0 7 34 1 0 8 9 1 0 8 15 1 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 1 0 12 30 1 0 13 14 1 0 13 17 1 0 13 31 1 0 14 15 1 0 15 16 2 0 17 18 1 0 17 21 1 0 18 19 1 0 18 30 1 0 19 20 1 0 20 21 1 0 20 23 1 0 21 22 1 0 23 24 1 0 23 28 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 29 1 0 27 28 1 0 32 33 1 0 M END > (4176) S263397 > (4176) C29H44O6 > (4176) 488.664764404297 > (4176) > (4176) 53 > (4176) H > (4176) 3 > (4176) MyriaScreenII > (4176) http://myriascreen.com/ > (4176) C(OC1CC2C(C3C(CC2)C2C(OC3=O)(C3C(OC(C3C)C3OCC(CC3)C)C2)C)(CC1)C)(=O)C > (4176) (9S,13S)-7,9,13-trimethyl-6-(5-methyl(2H-3,4,5,6-tetrahydropyran-2-yl))-11-oxo -5,10-dioxapentacyclo[10.8.0.0<2,9>.0<4,8>.0<13,18>]icos-16-yl acetate > (4176) 6 > (4176) 3 > (4176) 3 > (4176) -6.75245571136475 > (4176) 8.11715888977051 > (4176) 6 > (4176) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.1300 -1.6300 0.0000 N 0 0 0 0 0 0 -1.9800 -1.1300 0.0000 C 0 0 0 0 0 0 -1.9800 -0.1500 0.0000 C 0 0 0 0 0 0 -0.1800 -0.1500 0.0000 C 0 0 0 0 0 0 0.3300 0.3600 0.0000 C 0 0 0 0 0 0 0.3300 1.2400 0.0000 O 0 0 0 0 0 0 1.4000 0.3600 0.0000 C 0 0 0 0 0 0 1.9000 1.2100 0.0000 N 0 0 0 0 0 0 2.8900 1.2100 0.0000 C 0 0 0 0 0 0 3.3800 2.0700 0.0000 C 0 0 0 0 0 0 2.7000 0.3100 0.0000 C 0 0 0 0 0 0 3.6900 0.3100 0.0000 C 0 0 0 0 0 0 -0.1800 -1.0800 0.0000 C 0 0 0 0 0 0 -2.8300 0.3500 0.0000 C 0 0 0 0 0 0 -3.6900 -0.1500 0.0000 C 0 0 0 0 0 0 -3.6900 -1.1300 0.0000 C 0 0 0 0 0 0 -2.8300 -1.6200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 2 0 2 17 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 13 2 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (4177) S268623 > (4177) C14H18N2O > (4177) 230.309799194336 > (4177) > (4177) 53 > (4177) A > (4177) 4 > (4177) MyriaScreenII > (4177) http://myriascreen.com/ > (4177) [nH]1c2c(c(C(=O)CN(CC)CC)c1)cccc2 > (4177) 2-(diethylamino)-1-indol-3-ylethan-1-one > (4177) 3 > (4177) 4 > (4177) 4 > (4177) -3.82880067825317 > (4177) 2.36819553375244 > (4177) 1 > (4177) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.1000 0.0000 N 0 0 0 0 0 0 -2.2000 0.5200 0.0000 C 0 0 0 0 0 0 -2.2000 1.5300 0.0000 C 0 0 0 0 0 0 -0.2200 1.5300 0.0000 C 0 0 0 0 0 0 -0.2200 0.5600 0.0000 C 0 0 0 0 0 0 0.6400 0.0600 0.0000 C 0 0 0 0 0 0 1.5100 0.5600 0.0000 N 0 0 0 0 0 0 1.5100 1.5600 0.0000 C 0 0 0 0 0 0 0.6400 2.0600 0.0000 C 0 0 0 0 0 0 2.3800 0.0600 0.0000 C 0 0 0 0 0 0 2.3800 -0.9400 0.0000 C 0 0 0 0 0 0 1.5100 -1.4500 0.0000 C 0 0 0 0 0 0 1.5100 -2.0600 0.0000 O 0 0 0 0 0 0 0.6400 -0.9400 0.0000 C 0 0 0 0 0 0 3.0600 -1.3300 0.0000 C 0 0 0 0 0 0 3.9300 -0.8200 0.0000 C 0 0 0 0 0 0 -3.0700 2.0200 0.0000 C 0 0 0 0 0 0 -3.9300 1.5300 0.0000 C 0 0 0 0 0 0 -3.9300 0.5300 0.0000 C 0 0 0 0 0 0 -3.0700 0.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 20 1 0 3 4 1 0 3 17 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 6 14 1 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 2 0 12 14 1 0 15 16 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (4178) S275859 > (4178) C17H20N2O > (4178) 268.358673095703 > (4178) > (4178) 53 > (4178) B > (4178) 4 > (4178) MyriaScreenII > (4178) http://myriascreen.com/ > (4178) [nH]1c2c(c3c1C1N(CC3)CC(C(=O)C1)CC)cccc2 > (4178) 3-ethyl-5,6,7,12b-tetrahydropiperidino[2,1-a]beta-carbolin-2-one > (4178) 3 > (4178) 4 > (4178) 1 > (4178) -4.32228326797485 > (4178) 3.29173946380615 > (4178) 1 > (4178) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 31 0 0 1 0 0 0 0 0999 V2000 2.9500 2.0900 0.0000 O 0 0 0 0 0 0 2.9600 1.0800 0.0000 C 0 0 0 0 0 0 3.8500 0.5700 0.0000 O 0 0 0 0 0 0 4.5400 0.9800 0.0000 C 0 0 0 0 0 0 3.6400 2.5000 0.0000 C 0 0 0 0 0 0 2.4900 0.8000 0.0000 C 0 0 0 0 0 0 1.5000 0.2300 0.0000 C 0 0 0 0 0 0 1.5000 -0.7100 0.0000 C 0 0 2 0 0 0 1.5000 -1.6100 0.0000 H 0 0 0 0 0 0 0.6900 -1.1700 0.0000 C 0 0 0 0 0 0 -0.1200 -0.7100 0.0000 C 0 0 0 0 0 0 -0.9300 -1.1800 0.0000 C 0 0 0 0 0 0 -0.9300 -2.1200 0.0000 C 0 0 0 0 0 0 -0.1200 -2.5800 0.0000 C 0 0 0 0 0 0 0.6900 -2.1200 0.0000 C 0 0 0 0 0 0 -1.7500 -2.5800 0.0000 C 0 0 0 0 0 0 -2.5600 -2.1200 0.0000 C 0 0 0 0 0 0 -2.5600 -1.1800 0.0000 C 0 0 0 0 0 0 -1.7500 -0.7100 0.0000 C 0 0 0 0 0 0 -3.4800 -1.5800 0.0000 O 0 0 0 0 0 0 -0.9300 -0.2300 0.0000 C 0 0 0 0 0 0 -0.1200 0.2300 0.0000 C 0 0 0 0 0 0 0.6900 0.7100 0.0000 C 0 0 0 0 0 0 3.4800 -0.7100 0.0000 C 0 0 0 0 0 0 3.4800 0.2300 0.0000 C 0 0 0 0 0 0 1.5000 1.1700 0.0000 C 0 0 0 0 0 0 2.9700 0.1000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 6 1 0 2 27 1 0 3 4 1 0 4 5 1 0 6 7 1 0 6 25 1 0 8 7 1 0 7 23 1 0 7 26 1 0 8 9 1 6 8 10 1 0 8 24 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 22 1 0 12 13 1 0 12 19 1 0 12 21 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 1 0 17 20 1 0 18 19 1 0 22 23 1 0 24 25 1 0 M END > (4179) S281700 > (4179) C23H36O3 > (4179) 360.537048339844 > (4179) > (4179) 53 > (4179) C > (4179) 4 > (4179) MyriaScreenII > (4179) http://myriascreen.com/ > (4179) O1C(OCC1)(C1C2([C@H](C3C(C4(C(=CC3)CC(CC4)O)C)CC2)CC1)C)C > (4179) (5S,11S,15S,2R)-2,15-dimethyl-14-(2-methyl(1,3-dioxolan-2-yl))tetracyclo[8.7.0 .0<2,7>.0<11,15>]heptadec-7-en-5-ol > (4179) 3 > (4179) 3 > (4179) 1 > (4179) -5.74944925308228 > (4179) 6.7534818649292 > (4179) 3 > (4179) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -2.5600 -0.6400 0.0000 N 0 0 0 0 0 0 -2.0400 0.2700 0.0000 C 0 0 0 0 0 0 -2.5600 1.1900 0.0000 C 0 0 0 0 0 0 -3.6200 1.1900 0.0000 C 0 0 0 0 0 0 -4.1500 0.2700 0.0000 C 0 0 0 0 0 0 -3.6200 -0.6400 0.0000 C 0 0 0 0 0 0 -1.1600 0.2700 0.0000 C 0 0 0 0 0 0 -0.6400 -0.6400 0.0000 N 0 0 0 0 0 0 0.4200 -0.6500 0.0000 N 0 0 0 0 0 0 0.9500 0.2700 0.0000 C 0 0 0 0 0 0 0.4200 1.1900 0.0000 N 0 0 0 0 0 0 -0.6400 1.1900 0.0000 N 0 0 0 0 0 0 2.0400 0.2700 0.0000 C 0 0 0 0 0 0 2.5600 -0.6400 0.0000 N 0 0 0 0 0 0 3.6200 -0.6500 0.0000 C 0 0 0 0 0 0 4.1500 0.2700 0.0000 C 0 0 0 0 0 0 3.6200 1.1900 0.0000 C 0 0 0 0 0 0 2.5600 1.1900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 7 12 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (4180) S283738 > (4180) C12H10N6 > (4180) 238.251846313477 > (4180) > (4180) 53 > (4180) D > (4180) 4 > (4180) MyriaScreenII > (4180) http://myriascreen.com/ > (4180) n1ccccc1c1[nH][nH]c(nn1)c1ncccc1 > (4180) 3,6-di(2-pyridyl)-1,2,4,5-tetraazine > (4180) 6 > (4180) 4 > (4180) 2 > (4180) -3.45646190643311 > (4180) 2.03711652755737 > (4180) 0 > (4180) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 1.4900 0.5100 0.0000 C 0 0 0 0 0 0 2.2600 0.9500 0.0000 O 0 0 0 0 0 0 0.7200 0.0700 0.0000 C 0 0 0 0 0 0 0.2700 0.8400 0.0000 C 0 0 0 0 0 0 -0.7200 1.1500 0.0000 C 0 0 0 0 0 0 -1.7300 0.7700 0.0000 C 0 0 0 0 0 0 -1.4500 -0.0600 0.0000 C 0 0 0 0 0 0 -0.4000 0.3200 0.0000 C 0 0 0 0 0 0 -0.4000 1.7100 0.0000 C 0 0 0 0 0 0 0.7200 -0.9600 0.0000 C 0 0 0 0 0 0 1.9900 -0.3700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 11 1 0 3 4 1 0 3 8 1 0 3 10 1 0 4 5 1 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 8 9 1 0 M END > (4181) S283924 > (4181) C9H12O2 > (4181) 152.193084716797 > (4181) > (4181) 53 > (4181) E > (4181) 4 > (4181) MyriaScreenII > (4181) http://myriascreen.com/ > (4181) C(=O)([C@]1(CC2C=CC1C2)C)O > (4181) (2S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid > (4181) 2 > (4181) 4 > (4181) 1 > (4181) -3.32719850540161 > (4181) 2.67556047439575 > (4181) 2 > (4181) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 16 0 0 0 0 0 0 0 0999 V2000 3.2700 -0.8600 0.0000 C 0 0 0 0 0 0 3.2700 -1.6500 0.0000 O 0 0 0 0 0 0 3.2700 -0.0700 0.0000 C 0 0 0 0 0 0 2.1400 -0.8600 0.0000 C 0 0 0 0 0 0 0.9300 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4500 -0.8600 0.0000 C 0 0 0 0 0 0 -1.4400 -0.8600 0.0000 C 0 0 0 0 0 0 -1.9000 -0.0500 0.0000 C 0 0 0 0 0 0 -2.8300 -0.0500 0.0000 C 0 0 0 0 0 0 -3.3000 -0.8600 0.0000 C 0 0 0 0 0 0 -4.2300 -0.8600 0.0000 C 0 0 0 0 0 0 3.2700 0.7200 0.0000 C 0 0 0 0 0 0 2.3400 0.7200 0.0000 F 0 0 0 0 0 0 4.2000 0.7200 0.0000 F 0 0 0 0 0 0 3.2700 1.6500 0.0000 F 0 0 0 0 0 0 4.2300 -0.0700 0.0000 O 0 0 0 0 0 0 4.2000 -0.8600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 17 1 0 3 4 1 0 3 12 1 0 3 16 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 12 14 1 0 12 15 1 0 M END > (4182) S28410 > (4182) C11H17F3O3 > (4182) 254.249389648438 > (4182) > (4182) 53 > (4182) F > (4182) 4 > (4182) MyriaScreenII > (4182) http://myriascreen.com/ > (4182) C(C(C\C=C\CCCCC)(C(F)(F)F)O)(=O)O > (4182) (4E)-2-hydroxy-2-(trifluoromethyl)dec-4-enoic acid > (4182) 3 > (4182) 4 > (4182) 9 > (4182) -3.45959711074829 > (4182) 2.54248285293579 > (4182) 3 > (4182) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -0.7900 -1.4800 0.0000 N 0 0 0 0 0 0 0.1200 -0.9600 0.0000 C 0 0 0 0 0 0 0.1200 0.0900 0.0000 C 0 0 0 0 0 0 0.8500 0.5200 0.0000 C 0 0 0 0 0 0 0.8500 1.4800 0.0000 O 0 0 0 0 0 0 1.9800 0.5200 0.0000 O 0 0 0 0 0 0 2.5000 1.4200 0.0000 C 0 0 0 0 0 0 3.5400 1.4200 0.0000 C 0 0 0 0 0 0 -0.7900 0.6200 0.0000 C 0 0 0 0 0 0 -1.6900 0.0900 0.0000 C 0 0 0 0 0 0 -1.6900 -0.9600 0.0000 C 0 0 0 0 0 0 -2.5900 -1.4800 0.0000 C 0 0 0 0 0 0 -2.6400 0.6900 0.0000 C 0 0 0 0 0 0 -3.5400 0.1700 0.0000 O 0 0 0 0 0 0 -0.7900 1.3100 0.0000 C 0 0 0 0 0 0 0.8400 -1.3700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 2 3 2 0 2 16 1 0 3 4 1 0 3 9 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 1 0 M END > (4183) S284262 > (4183) C12H17NO3 > (4183) 223.271926879883 > (4183) > (4183) 53 > (4183) G > (4183) 4 > (4183) MyriaScreenII > (4183) http://myriascreen.com/ > (4183) n1c(c(c(c(C(=O)OCC)c1C)C)CO)C > (4183) ethyl 5-(hydroxymethyl)-2,4,6-trimethylpyridine-3-carboxylate > (4183) 4 > (4183) 4 > (4183) 5 > (4183) -3.59057760238647 > (4183) 2.17020320892334 > (4183) 3 > (4183) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 -2.6500 -0.1300 0.0000 O 0 0 0 0 0 0 -2.0200 -0.5100 0.0000 C 0 0 0 0 0 0 -2.0200 -1.5000 0.0000 O 0 0 0 0 0 0 -1.1600 -2.0100 0.0000 C 0 0 0 0 0 0 -0.3000 -1.5000 0.0000 C 0 0 0 0 0 0 0.5700 -2.0100 0.0000 C 0 0 0 0 0 0 1.4300 -1.5000 0.0000 C 0 0 0 0 0 0 1.4300 -0.5100 0.0000 N 0 0 0 0 0 0 0.5700 -0.0100 0.0000 C 0 0 0 0 0 0 1.4200 0.4800 0.0000 C 0 0 0 0 0 0 1.4200 1.4600 0.0000 C 0 0 0 0 0 0 0.6000 1.9400 0.0000 C 0 0 0 0 0 0 -0.2200 1.4600 0.0000 C 0 0 0 0 0 0 -0.2200 0.4400 0.0000 C 0 0 0 0 0 0 -1.1500 2.0100 0.0000 O 0 0 0 0 0 0 -1.1500 3.0000 0.0000 C 0 0 0 0 0 0 2.6500 0.4800 0.0000 C 0 0 0 0 0 0 2.6500 -0.5100 0.0000 C 0 0 0 0 0 0 -0.3000 -0.5100 0.0000 C 0 0 0 0 0 0 -1.1600 -0.0100 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 19 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 18 1 0 9 10 1 0 9 14 1 0 9 19 1 0 10 11 1 0 10 17 2 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 17 18 1 0 19 20 1 0 M END > (4184) S284440 > (4184) C16H19NO3 > (4184) 273.331787109375 > (4184) > (4184) 53 > (4184) H > (4184) 4 > (4184) MyriaScreenII > (4184) http://myriascreen.com/ > (4184) O=C1OCC=2CCN3[C@]4(C(C=CC(C4)OC)=CC3)[C@@]2C1 > (4184) (1S,16R)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0<1,13>.0<2,7>]heptadeca-2(7) ,12,14-trien-4-one > (4184) 4 > (4184) 4 > (4184) 0 > (4184) -3.92368984222412 > (4184) 2.21023273468018 > (4184) 3 > (4184) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.0500 -0.2400 0.0000 N 0 0 0 0 0 0 -3.9400 0.2800 0.0000 C 0 0 0 0 0 0 -3.9400 1.2600 0.0000 C 0 0 0 0 0 0 -2.1500 1.2600 0.0000 C 0 0 0 0 0 0 -2.1500 0.2800 0.0000 C 0 0 0 0 0 0 -1.2900 -0.2100 0.0000 C 0 0 0 0 0 0 -1.2900 -0.8700 0.0000 C 0 0 0 0 0 0 -1.8000 -2.0600 0.0000 C 0 0 0 0 0 0 -0.9800 -2.4100 0.0000 O 0 0 0 0 0 0 -2.2100 -3.0500 0.0000 O 0 0 0 0 0 0 -1.6200 -3.8400 0.0000 C 0 0 0 0 0 0 -2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 -0.4400 0.2800 0.0000 N 0 0 0 0 0 0 -0.4400 1.2600 0.0000 C 0 0 0 0 0 0 -1.2900 1.7600 0.0000 C 0 0 0 0 0 0 -4.8000 1.7600 0.0000 C 0 0 0 0 0 0 -5.6500 1.2600 0.0000 C 0 0 0 0 0 0 -5.6500 0.2800 0.0000 C 0 0 0 0 0 0 -4.8000 -0.2100 0.0000 C 0 0 0 0 0 0 5.6500 -2.4400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 19 1 0 3 4 1 0 3 16 1 0 4 5 2 0 4 15 1 0 5 6 1 0 6 7 1 0 6 13 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (4185) S285684 > (4185) C15H19ClN2O2 > (4185) 294.780853271484 > (4185) > (4185) 53 > (4185) A > (4185) 5 > (4185) MyriaScreenII > (4185) http://myriascreen.com/ > (4185) [nH]1c2c(c3c1C(CC(=O)OCC)NCC3)cccc2.Cl > (4185) ethyl 2-(1,2,3,4-tetrahydrobeta-carbolinyl)acetate, chloride > (4185) 4 > (4185) 4 > (4185) 4 > (4185) -4.32553577423096 > (4185) 3.58945727348328 > (4185) 2 > (4185) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -1.6600 0.7800 0.0000 C 0 0 0 0 0 0 -1.6600 1.7500 0.0000 O 0 0 0 0 0 0 -0.9200 0.3500 0.0000 C 0 0 0 0 0 0 0.0200 0.8900 0.0000 C 0 0 0 0 0 0 0.9500 0.3500 0.0000 C 0 0 0 0 0 0 1.6900 0.7800 0.0000 C 0 0 0 0 0 0 1.6900 1.7500 0.0000 O 0 0 0 0 0 0 2.8300 0.7800 0.0000 O 0 0 0 0 0 0 3.3700 1.7100 0.0000 C 0 0 0 0 0 0 0.9500 -0.7200 0.0000 C 0 0 0 0 0 0 0.0200 -1.2600 0.0000 N 0 0 0 0 0 0 -0.9200 -0.7200 0.0000 C 0 0 0 0 0 0 -1.8600 -1.2700 0.0000 C 0 0 0 0 0 0 1.6800 -1.1400 0.0000 C 0 0 0 0 0 0 -2.8300 0.7800 0.0000 O 0 0 0 0 0 0 -3.3700 1.7100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 15 1 0 3 4 1 0 3 12 2 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 6 8 1 0 8 9 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 1 0 15 16 1 0 M END > (4186) S286001 > (4186) C11H15NO4 > (4186) 225.244445800781 > (4186) > (4186) 53 > (4186) B > (4186) 5 > (4186) MyriaScreenII > (4186) http://myriascreen.com/ > (4186) C(=O)(C=1CC(C(=O)OC)=C(NC1C)C)OC > (4186) methyl 5-(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate > (4186) 5 > (4186) 4 > (4186) 4 > (4186) -3.32259130477905 > (4186) 1.49058425426483 > (4186) 4 > (4186) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.5200 1.7500 0.0000 O 0 0 0 0 0 0 -0.5200 1.1000 0.0000 C 0 0 0 0 0 0 -1.4500 0.5700 0.0000 C 0 0 0 0 0 0 -1.4500 -0.5200 0.0000 C 0 0 0 0 0 0 -0.5200 -1.0500 0.0000 C 0 0 0 0 0 0 -0.5200 -1.7500 0.0000 O 0 0 0 0 0 0 0.4100 -0.5200 0.0000 C 0 0 0 0 0 0 0.4100 0.5600 0.0000 C 0 0 0 0 0 0 1.3500 1.1000 0.0000 C 0 0 0 0 0 0 2.2800 0.5500 0.0000 C 0 0 0 0 0 0 2.2800 -0.5200 0.0000 C 0 0 0 0 0 0 1.3500 -1.0500 0.0000 C 0 0 0 0 0 0 0.4100 -1.3600 0.0000 C 0 0 0 0 0 0 -2.2800 -1.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 8 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 12 1 0 7 13 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 M END > (4187) S288012 > (4187) C11H12O3 > (4187) 192.214477539063 > (4187) > (4187) 53 > (4187) C > (4187) 5 > (4187) MyriaScreenII > (4187) http://myriascreen.com/ > (4187) O=C1C=C(C(=O)C2(C1CC=CC2)C)O > (4187) 2-hydroxy-8a-methyl-5,8,4a,8a-tetrahydronaphthalene-1,4-dione > (4187) 3 > (4187) 4 > (4187) 1 > (4187) -3.08077788352966 > (4187) 1.02252984046936 > (4187) 3 > (4187) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 32 0 0 0 0 0 0 0 0999 V2000 0.0200 1.1700 0.0000 C 0 0 0 0 0 0 0.0200 2.0400 0.0000 O 0 0 0 0 0 0 0.0200 0.3000 0.0000 C 0 0 0 0 0 0 0.0200 -1.1700 0.0000 C 0 0 0 0 0 0 0.0200 -2.0400 0.0000 O 0 0 0 0 0 0 1.0800 -1.1700 0.0000 O 0 0 0 0 0 0 -0.9500 0.3000 0.0000 C 0 0 0 0 0 0 -1.4300 -0.5400 0.0000 C 0 0 0 0 0 0 -2.4000 -0.5400 0.0000 C 0 0 0 0 0 0 -3.0700 0.3000 0.0000 C 0 0 0 0 0 0 -4.0300 0.3000 0.0000 O 0 0 0 0 0 0 -4.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -5.4400 0.3000 0.0000 C 0 0 0 0 0 0 -5.9200 1.1400 0.0000 C 0 0 0 0 0 0 -6.8900 1.1400 0.0000 C 0 0 0 0 0 0 -7.3700 0.3000 0.0000 C 0 0 0 0 0 0 -6.8900 -0.5400 0.0000 C 0 0 0 0 0 0 -5.9200 -0.5400 0.0000 C 0 0 0 0 0 0 0.9900 0.3000 0.0000 C 0 0 0 0 0 0 1.4700 -0.5400 0.0000 C 0 0 0 0 0 0 2.4400 -0.5400 0.0000 C 0 0 0 0 0 0 2.8600 0.4000 0.0000 C 0 0 0 0 0 0 3.8300 0.4000 0.0000 O 0 0 0 0 0 0 4.6800 -0.4400 0.0000 C 0 0 0 0 0 0 5.4400 0.3000 0.0000 C 0 0 0 0 0 0 5.9100 1.1300 0.0000 C 0 0 0 0 0 0 6.8800 1.1300 0.0000 C 0 0 0 0 0 0 7.3700 0.3000 0.0000 C 0 0 0 0 0 0 6.8800 -0.5400 0.0000 C 0 0 0 0 0 0 5.9100 -0.5400 0.0000 C 0 0 0 0 0 0 1.0800 1.1700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 31 1 0 3 4 1 0 3 7 1 0 3 19 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (4188) S291161 > (4188) C25H32O6 > (4188) 428.525482177734 > (4188) > (4188) 53 > (4188) D > (4188) 5 > (4188) MyriaScreenII > (4188) http://myriascreen.com/ > (4188) C(=O)(C(C(=O)O)(CCCCOCc1ccccc1)CCCCOCc1ccccc1)O > (4188) 2,2-bis[4-(phenylmethoxy)butyl]propanedioic acid > (4188) 6 > (4188) 4 > (4188) 16 > (4188) -5.28924942016602 > (4188) 4.86506032943726 > (4188) 6 > (4188) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.3200 1.5200 0.0000 O 0 0 0 0 0 0 -2.3200 0.9600 0.0000 C 0 0 0 0 0 0 -3.1700 0.4800 0.0000 C 0 0 0 0 0 0 -3.1700 -0.5100 0.0000 C 0 0 0 0 0 0 -2.3200 -1.0000 0.0000 C 0 0 0 0 0 0 -1.4700 -0.5100 0.0000 C 0 0 0 0 0 0 -1.4700 0.4700 0.0000 C 0 0 0 0 0 0 0.4900 0.4700 0.0000 C 0 0 0 0 0 0 0.4900 -0.4700 0.0000 C 0 0 0 0 0 0 -0.5200 -1.0600 0.0000 C 0 0 0 0 0 0 -0.5200 -1.6900 0.0000 O 0 0 0 0 0 0 0.9900 0.9800 0.0000 C 0 0 0 0 0 0 2.1300 0.9800 0.0000 C 0 0 0 0 0 0 2.1300 1.8600 0.0000 O 0 0 0 0 0 0 3.1700 0.9800 0.0000 O 0 0 0 0 0 0 -2.8100 -1.8600 0.0000 C 0 0 0 0 0 0 -1.8300 -1.8600 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 16 1 0 5 17 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 2 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > (4189) S292249 > (4189) C13H16O4 > (4189) 236.267639160156 > (4189) > (4189) 53 > (4189) E > (4189) 5 > (4189) MyriaScreenII > (4189) http://myriascreen.com/ > (4189) O=C1CCC(C2=C1C(CC2=O)CC(=O)O)(C)C > (4189) 2-(4,4-dimethyl-3,7-dioxo-2,4,5,6-tetrahydroindenyl)acetic acid > (4189) 4 > (4189) 4 > (4189) 3 > (4189) -3.36333203315735 > (4189) 1.53042757511139 > (4189) 4 > (4189) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -3.3200 -0.0100 0.0000 Br 0 0 0 0 0 0 -2.3800 -0.0100 0.0000 C 0 0 0 0 0 0 -1.9000 0.8100 0.0000 C 0 0 0 0 0 0 -0.9500 0.8100 0.0000 C 0 0 0 0 0 0 -0.4600 -0.0200 0.0000 C 0 0 0 0 0 0 -0.9500 -0.8400 0.0000 C 0 0 0 0 0 0 -1.9000 -0.8400 0.0000 C 0 0 0 0 0 0 -0.2900 -1.5200 0.0000 C 0 0 0 0 0 0 1.0800 -1.5200 0.0000 S 0 0 0 0 0 0 2.4800 -1.5200 0.0000 C 0 0 0 0 0 0 2.4800 -1.0900 0.0000 C 0 0 0 0 0 0 1.6500 -0.6100 0.0000 C 0 0 0 0 0 0 1.6500 0.3500 0.0000 C 0 0 0 0 0 0 2.4800 0.8300 0.0000 C 0 0 0 0 0 0 2.4800 1.5200 0.0000 C 0 0 0 0 0 0 1.0800 1.5200 0.0000 S 0 0 0 0 0 0 -0.2900 1.5200 0.0000 C 0 0 0 0 0 0 3.3200 0.3500 0.0000 C 0 0 0 0 0 0 3.3200 -0.6100 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 19 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 18 1 0 15 16 1 0 16 17 1 0 18 19 2 0 M END > (4190) S301264 > (4190) C16H15BrS2 > (4190) 351.331085205078 > (4190) > (4190) 53 > (4190) F > (4190) 5 > (4190) MyriaScreenII > (4190) http://myriascreen.com/ > (4190) Brc1cc2cc(c1)CSCc1ccc(CSC2)cc1 > (4190) 7-bromo-3,11-dithiatricyclo[11.2.2.1<5,9>]octadeca-1(15),5,7,9(18),13,16-hexae ne > (4190) 0 > (4190) 3 > (4190) 0 > (4190) -5.38020133972168 > (4190) 6.43788433074951 > (4190) 0 > (4190) 0 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 1 0 0 0 0 0999 V2000 0.8000 -1.8900 0.0000 O 0 0 0 0 0 0 0.9300 -3.0600 0.0000 C 0 0 0 0 0 0 0.0100 -2.7800 0.0000 O 0 0 0 0 0 0 0.2000 -3.8700 0.0000 C 0 0 0 0 0 0 -0.1400 -1.3500 0.0000 C 0 0 1 0 0 0 -0.6600 -0.9600 0.0000 H 0 0 0 0 0 0 -0.1400 -0.4100 0.0000 C 0 0 0 0 0 0 -0.9600 0.0700 0.0000 C 0 0 0 0 0 0 -1.7800 -0.4100 0.0000 C 0 0 0 0 0 0 -2.6000 0.0700 0.0000 C 0 0 0 0 0 0 -3.4200 -0.4100 0.0000 C 0 0 0 0 0 0 -3.4200 -1.3500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.8300 0.0000 C 0 0 0 0 0 0 -1.7800 -1.3500 0.0000 C 0 0 2 0 0 0 -1.7800 -2.1000 0.0000 H 0 0 0 0 0 0 -0.9600 -1.8300 0.0000 C 0 0 0 0 0 0 -3.4300 -2.4300 0.0000 O 0 0 0 0 0 0 -1.7800 0.5500 0.0000 C 0 0 0 0 0 0 -0.9600 1.0100 0.0000 C 0 0 0 0 0 0 -0.1400 1.4900 0.0000 C 0 0 0 0 0 0 0.6900 1.0100 0.0000 C 0 0 0 0 0 0 0.6900 0.0700 0.0000 C 0 0 0 0 0 0 1.7000 -0.5200 0.0000 C 0 0 0 0 0 0 2.6900 0.0500 0.0000 C 0 0 0 0 0 0 2.6900 1.0100 0.0000 C 0 0 2 0 0 0 2.7700 0.3700 0.0000 H 0 0 0 0 0 0 3.5300 1.4900 0.0000 C 0 0 0 0 0 0 3.5300 2.3900 0.0000 O 0 0 0 0 0 0 4.3600 1.0200 0.0000 C 0 0 0 0 0 0 0.6900 1.9200 0.0000 C 0 0 0 0 0 0 -0.1400 2.2300 0.0000 O 0 0 0 0 0 0 1 2 1 0 5 1 1 0 2 3 2 0 2 4 1 0 5 6 1 1 5 7 1 0 5 16 1 0 7 8 1 0 7 22 1 0 8 9 1 0 8 19 1 0 9 10 1 0 14 9 1 0 9 18 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 1 0 14 13 1 0 14 15 1 1 14 16 1 0 19 20 1 0 20 21 1 0 20 31 1 0 21 22 1 0 25 21 1 0 21 30 1 0 22 23 1 0 23 24 1 0 25 24 1 0 25 26 1 1 25 27 1 0 27 28 2 0 27 29 1 0 M END > (4191) S301582 > (4191) C23H36O5 > (4191) 392.535827636719 > (4191) > (4191) 53 > (4191) G > (4191) 5 > (4191) MyriaScreenII > (4191) http://myriascreen.com/ > (4191) O(C(=O)C)[C@H]1C2C(C3(CCC(C[C@@H]3C1)O)C)CC(C1(C2CC[C@H]1C(=O)C)C)O > (4191) (2S,7S,15S,16S,5R,9R,14R)-14-acetyl-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7 .0.0<2,7>.0<11,15>]heptadec-9-yl acetate > (4191) 5 > (4191) 4 > (4191) 1 > (4191) -5.12267827987671 > (4191) 4.6437463760376 > (4191) 5 > (4191) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.3700 -1.0900 0.0000 N 0 0 0 0 0 0 -1.2600 -0.5700 0.0000 C 0 0 0 0 0 0 -1.2600 0.4600 0.0000 C 0 0 0 0 0 0 -2.1400 0.9700 0.0000 C 0 0 0 0 0 0 -3.0300 0.4600 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5700 0.0000 C 0 0 0 0 0 0 -2.1400 -1.0900 0.0000 C 0 0 0 0 0 0 -0.3700 0.9700 0.0000 C 0 0 0 0 0 0 -0.3700 1.6000 0.0000 C 0 0 0 0 0 0 -0.3700 2.5300 0.0000 O 0 0 0 0 0 0 0.7700 1.6000 0.0000 O 0 0 0 0 0 0 0.5200 0.4600 0.0000 C 0 0 0 0 0 0 0.5200 -0.5700 0.0000 C 0 0 0 0 0 0 1.2600 -0.9900 0.0000 C 0 0 0 0 0 0 2.1400 -0.4700 0.0000 N 0 0 0 0 0 0 3.0300 -0.9900 0.0000 C 0 0 0 0 0 0 3.0300 -2.0100 0.0000 C 0 0 0 0 0 0 2.1400 -2.5300 0.0000 C 0 0 0 0 0 0 1.2600 -2.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 8 12 2 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (4192) S301620 > (4192) C15H10N2O2 > (4192) 250.256683349609 > (4192) > (4192) 53 > (4192) H > (4192) 5 > (4192) MyriaScreenII > (4192) http://myriascreen.com/ > (4192) n1c(cc(C(=O)O)c2c1cccc2)c1ncccc1 > (4192) 2-(2-pyridyl)quinoline-4-carboxylic acid > (4192) 4 > (4192) 4 > (4192) 3 > (4192) -3.94888997077942 > (4192) 3.02422261238098 > (4192) 2 > (4192) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -2.4200 -1.6500 0.0000 S 0 0 0 0 0 0 -2.4200 -0.4200 0.0000 C 0 0 0 0 0 0 -2.0100 0.2900 0.0000 C 0 0 0 0 0 0 -1.0500 0.2900 0.0000 C 0 0 0 0 0 0 -0.5600 1.1300 0.0000 C 0 0 0 0 0 0 -1.0500 1.9700 0.0000 C 0 0 0 0 0 0 -0.5800 2.7900 0.0000 C 0 0 0 0 0 0 0.5800 2.7900 0.0000 C 0 0 0 0 0 0 1.0500 1.9700 0.0000 C 0 0 0 0 0 0 0.5600 1.1300 0.0000 C 0 0 0 0 0 0 1.0500 0.2900 0.0000 C 0 0 0 0 0 0 2.0100 0.2900 0.0000 C 0 0 0 0 0 0 2.5000 1.1300 0.0000 C 0 0 0 0 0 0 2.0100 1.9700 0.0000 C 0 0 0 0 0 0 2.4400 -0.4400 0.0000 C 0 0 0 0 0 0 2.4400 -1.6300 0.0000 S 0 0 0 0 0 0 1.8000 -2.2700 0.0000 C 0 0 0 0 0 0 0.8600 -2.2700 0.0000 C 0 0 0 0 0 0 -0.0500 -2.7900 0.0000 S 0 0 0 0 0 0 -0.9500 -2.2700 0.0000 C 0 0 0 0 0 0 -0.9500 -1.4000 0.0000 C 0 0 0 0 0 0 0.8600 -1.4000 0.0000 C 0 0 0 0 0 0 -1.8000 -2.2700 0.0000 C 0 0 0 0 0 0 -2.0100 1.9700 0.0000 C 0 0 0 0 0 0 -2.5000 1.1300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 23 1 0 2 3 1 0 3 4 2 0 3 25 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 24 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 24 25 2 0 M END > (4193) S302279 > (4193) C22H20S3 > (4193) 380.598785400391 > (4193) > (4193) 53 > (4193) A > (4193) 6 > (4193) MyriaScreenII > (4193) http://myriascreen.com/ > (4193) S1Cc2ccc(C=Cc3ccc(cc3)CSCc3sc(cc3)C1)cc2 > (4193) 9,16,25-trithiatetracyclo[16.2.2.2<4,7>.1<11,14>]pentacosa-1(20),2,4(23),5,7(2 4),11,13,18,21-nonaene > (4193) 0 > (4193) 3 > (4193) 0 > (4193) -6.35996770858765 > (4193) 8.27530860900879 > (4193) 0 > (4193) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -1.8100 1.0000 0.0000 F 0 0 0 0 0 0 -1.0100 0.5400 0.0000 C 0 0 0 0 0 0 -0.0500 1.0900 0.0000 C 0 0 0 0 0 0 0.9100 0.5300 0.0000 C 0 0 0 0 0 0 1.8100 1.0500 0.0000 F 0 0 0 0 0 0 0.9100 -0.5700 0.0000 C 0 0 0 0 0 0 1.7600 -1.0500 0.0000 F 0 0 0 0 0 0 -0.0500 -1.1200 0.0000 C 0 0 0 0 0 0 -1.0100 -0.5700 0.0000 C 0 0 0 0 0 0 -1.7600 -1.0000 0.0000 F 0 0 0 0 0 0 -0.0500 -1.7800 0.0000 C 0 0 0 0 0 0 0.9100 -2.3300 0.0000 O 0 0 0 0 0 0 -0.0500 1.7800 0.0000 C 0 0 0 0 0 0 0.9100 2.3300 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 9 1 0 3 4 1 0 3 13 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 11 12 1 0 13 14 1 0 M END > (4194) S303690 > (4194) C8H6F4O2 > (4194) 210.128051757813 > (4194) > (4194) 53 > (4194) B > (4194) 6 > (4194) MyriaScreenII > (4194) http://myriascreen.com/ > (4194) Fc1c(c(F)c(F)c(c1F)CO)CO > (4194) [2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methan-1-ol > (4194) 2 > (4194) 4 > (4194) 2 > (4194) -2.54886150360107 > (4194) 0.400265634059906 > (4194) 2 > (4194) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -0.9200 -1.8400 0.0000 C 0 0 0 0 0 0 -0.9200 -0.8200 0.0000 C 0 0 0 0 0 0 -0.0300 -0.3100 0.0000 C 0 0 0 0 0 0 0.8500 -0.8200 0.0000 C 0 0 0 0 0 0 0.8500 -1.8400 0.0000 C 0 0 0 0 0 0 -0.0300 -2.3500 0.0000 C 0 0 0 0 0 0 1.7300 -0.3100 0.0000 C 0 0 0 0 0 0 1.7300 0.7100 0.0000 C 0 0 0 0 0 0 0.8500 1.2100 0.0000 C 0 0 0 0 0 0 -0.0300 0.7100 0.0000 C 0 0 0 0 0 0 2.6200 1.2100 0.0000 C 0 0 0 0 0 0 3.5000 0.7100 0.0000 C 0 0 0 0 0 0 3.5000 -0.3100 0.0000 C 0 0 0 0 0 0 2.6200 -0.8200 0.0000 C 0 0 0 0 0 0 2.6200 1.8400 0.0000 O 0 0 0 0 0 0 1.7400 2.3500 0.0000 C 0 0 0 0 0 0 -1.8000 -0.3100 0.0000 C 0 0 0 0 0 0 -2.6800 -0.8200 0.0000 C 0 0 0 0 0 0 -2.6800 -1.8300 0.0000 C 0 0 0 0 0 0 -1.8000 -2.3500 0.0000 C 0 0 0 0 0 0 -3.4900 -1.3500 0.0000 O 0 0 0 0 0 0 -0.9200 0.2000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 20 1 0 2 3 1 0 2 17 1 0 2 22 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 15 16 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 M END > (4195) S303755 > (4195) C20H24O2 > (4195) 296.409362792969 > (4195) > (4195) 53 > (4195) C > (4195) 6 > (4195) MyriaScreenII > (4195) http://myriascreen.com/ > (4195) C12=CCC3=C(C1(CCC(C2)O)C)CCc1c3cccc1OC > (4195) (4aS)-7-methoxy-4a-methyl-1,2,3,4,5,6,11,4a-octahydrochrysen-2-ol > (4195) 2 > (4195) 3 > (4195) 2 > (4195) -5.267165184021 > (4195) 6.2607684135437 > (4195) 2 > (4195) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -3.2200 -2.0900 0.0000 C 0 0 0 0 0 0 -3.7400 -2.7000 0.0000 O 0 0 0 0 0 0 -2.4600 -2.2300 0.0000 C 0 0 0 0 0 0 -1.7500 -1.4200 0.0000 N 0 0 0 0 0 0 -0.6900 -1.6200 0.0000 C 0 0 0 0 0 0 -0.4000 -2.4700 0.0000 C 0 0 0 0 0 0 -2.1600 -3.0800 0.0000 C 0 0 0 0 0 0 -2.2800 -4.1100 0.0000 C 0 0 0 0 0 0 0.2400 -2.7800 0.0000 C 0 0 0 0 0 0 -0.0100 -0.8400 0.0000 C 0 0 0 0 0 0 0.9100 -0.3000 0.0000 C 0 0 0 0 0 0 1.6200 -0.7000 0.0000 C 0 0 0 0 0 0 2.5300 0.8900 0.0000 C 0 0 0 0 0 0 1.8000 1.3000 0.0000 C 0 0 0 0 0 0 1.8000 2.0800 0.0000 C 0 0 0 0 0 0 2.5000 2.4800 0.0000 O 0 0 0 0 0 0 1.2900 2.9800 0.0000 O 0 0 0 0 0 0 0.9100 0.7800 0.0000 N 0 0 0 0 0 0 3.3200 1.1100 0.0000 C 0 0 0 0 0 0 1.8100 -1.3900 0.0000 C 0 0 0 0 0 0 -3.9800 -1.4400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 21 1 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 6 9 1 0 7 8 1 0 10 11 1 0 11 12 2 0 11 18 1 0 12 13 1 0 12 20 1 0 13 14 2 0 13 19 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 17 1 0 M END > (4196) S304689 > (4196) C15H18N2O4 > (4196) 290.319000244141 > (4196) > (4196) 53 > (4196) D > (4196) 6 > (4196) MyriaScreenII > (4196) http://myriascreen.com/ > (4196) C(=O)(c1[nH]c(c(c1C)C)Cc1c(c(c(C(=O)O)[nH]1)C)C)O > (4196) 5-[(5-carboxy-3,4-dimethylpyrrol-2-yl)methyl]-3,4-dimethylpyrrole-2-carboxylic acid > (4196) 6 > (4196) 4 > (4196) 6 > (4196) -3.55072617530823 > (4196) 2.60691046714783 > (4196) 4 > (4196) 4 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 1 0 0 0 0 0999 V2000 1.3700 15.7400 0.0000 O 0 0 0 0 0 0 1.1500 14.7600 0.0000 C 0 0 0 0 0 0 0.2800 14.4900 0.0000 O 0 0 0 0 0 0 -0.2600 16.2100 0.0000 C 0 0 0 0 0 0 0.5800 16.4700 0.0000 C 0 0 0 0 0 0 2.0800 14.9900 0.0000 C 0 0 0 0 0 0 2.7500 14.3000 0.0000 C 0 0 0 0 0 0 2.4800 13.3700 0.0000 C 0 0 0 0 0 0 1.5500 13.1500 0.0000 C 0 0 1 0 0 0 0.5700 12.9100 0.0000 H 0 0 0 0 0 0 0.8800 13.8400 0.0000 C 0 0 0 0 0 0 1.2700 12.2200 0.0000 C 0 0 0 0 0 0 1.9400 11.5300 0.0000 C 0 0 0 0 0 0 2.8700 11.7600 0.0000 C 0 0 2 0 0 0 3.7700 11.9800 0.0000 H 0 0 0 0 0 0 3.1400 12.6800 0.0000 C 0 0 0 0 0 0 4.0700 12.9100 0.0000 C 0 0 0 0 0 0 4.7400 12.2100 0.0000 C 0 0 0 0 0 0 4.4700 11.2900 0.0000 C 0 0 0 0 0 0 3.5400 11.0600 0.0000 C 0 0 1 0 0 0 2.6600 10.8500 0.0000 H 0 0 0 0 0 0 3.2800 10.1500 0.0000 C 0 0 0 0 0 0 4.0200 9.3700 0.0000 C 0 0 0 0 0 0 4.8800 9.5800 0.0000 C 0 0 0 0 0 0 5.4900 9.2200 0.0000 C 0 0 0 0 0 0 5.1800 8.2500 0.0000 C 0 0 0 0 0 0 4.6000 7.3600 0.0000 C 0 0 0 0 0 0 3.5700 7.0200 0.0000 C 0 0 0 0 0 0 2.8000 6.4900 0.0000 C 0 0 0 0 0 0 1.9400 6.8900 0.0000 C 0 0 0 0 0 0 2.6300 5.5500 0.0000 C 0 0 0 0 0 0 6.3400 9.4200 0.0000 C 0 0 0 0 0 0 5.3500 11.5100 0.0000 C 0 0 0 0 0 0 3.4100 13.6000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 6 1 0 2 11 1 0 3 4 1 0 4 5 1 0 6 7 1 0 7 8 1 0 9 8 1 0 8 16 1 0 8 34 1 0 9 10 1 1 9 11 1 0 9 12 1 0 12 13 1 0 14 13 1 0 14 15 1 1 14 16 1 0 14 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 19 1 0 19 24 1 0 19 33 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 32 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 M END > (4197) S305391 > (4197) C29H50O2 > (4197) 430.714813232422 > (4197) > (4197) 53 > (4197) E > (4197) 6 > (4197) MyriaScreenII > (4197) http://myriascreen.com/ > (4197) O1C2(OCC1)CCC1([C@@H](CC[C@@H]3C1CCC1([C@@H]3CCC1C(CCCC(C)C)C)C)C2)C > (4197) (7S,12R,15R,16R,20R)-19-(1,5-dimethylhexyl)-7,20-dimethylspiro[1,3-dioxolane-2 ,5'-tetracyclo[8.7.0.0<2,7>.0<11,15>]heptadecane] > (4197) 2 > (4197) 3 > (4197) 5 > (4197) -7.67073392868042 > (4197) 11.4335269927979 > (4197) 2 > (4197) 0 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 13.0300 1.7900 0.0000 C 0 0 0 0 0 0 12.0700 1.6700 0.0000 C 0 0 0 0 0 0 11.5000 2.4500 0.0000 C 0 0 0 0 0 0 11.8800 3.3400 0.0000 C 0 0 0 0 0 0 12.8500 3.4500 0.0000 C 0 0 0 0 0 0 13.4200 2.6700 0.0000 C 0 0 0 0 0 0 14.5000 2.8000 0.0000 O 0 0 0 0 0 0 13.7500 3.8100 0.0000 C 0 0 0 0 0 0 12.7300 4.4200 0.0000 C 0 0 0 0 0 0 11.3000 4.1200 0.0000 C 0 0 0 0 0 0 10.3500 4.0000 0.0000 C 0 0 0 0 0 0 9.9500 3.1200 0.0000 C 0 0 0 0 0 0 10.5300 2.3400 0.0000 C 0 0 0 0 0 0 10.1500 1.4500 0.0000 C 0 0 0 0 0 0 9.1800 1.3400 0.0000 C 0 0 0 0 0 0 8.6100 2.1100 0.0000 C 0 0 0 0 0 0 9.0000 3.0000 0.0000 C 0 0 0 0 0 0 8.2900 3.9500 0.0000 C 0 0 0 0 0 0 7.1300 3.8200 0.0000 C 0 0 0 0 0 0 6.7500 2.9200 0.0000 C 0 0 0 0 0 0 6.4100 2.1500 0.0000 C 0 0 0 0 0 0 5.4000 2.0300 0.0000 C 0 0 0 0 0 0 4.5800 2.6100 0.0000 C 0 0 0 0 0 0 3.7200 2.7400 0.0000 C 0 0 0 0 0 0 3.0000 2.7100 0.0000 C 0 0 0 0 0 0 2.3400 2.0000 0.0000 C 0 0 0 0 0 0 2.2800 3.3800 0.0000 C 0 0 0 0 0 0 6.7700 1.2400 0.0000 C 0 0 0 0 0 0 9.3500 3.8100 0.0000 C 0 0 0 0 0 0 8.2700 1.3200 0.0000 C 0 0 0 0 0 0 11.1100 1.5500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 13 1 0 3 31 1 0 4 5 1 0 4 10 1 0 5 6 1 0 5 8 1 0 5 9 1 0 6 7 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 20 1 0 16 30 1 0 17 18 1 0 17 29 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 28 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 M END > (4198) S305863 > (4198) C30H52O > (4198) 428.742279052734 > (4198) > (4198) 53 > (4198) F > (4198) 6 > (4198) MyriaScreenII > (4198) http://myriascreen.com/ > (4198) C1CC2(C(C(C1O)(C)C)CCC1=C2CCC2(C1(CCC2C(CCCC(C)C)C)C)C)C > (4198) (2S,5S,11R,15R)-14-(1,5-dimethylhexyl)-2,6,6,11,15-pentamethyltetracyclo[8.7.0 .0<2,7>.0<11,15>]heptadec-1(10)-en-5-ol > (4198) 1 > (4198) 3 > (4198) 5 > (4198) -8.0256175994873 > (4198) 12.6784334182739 > (4198) 1 > (4198) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -3.5100 -0.6500 0.0000 C 0 0 0 0 0 0 -2.6400 -1.1500 0.0000 C 0 0 0 0 0 0 -1.7700 -0.6500 0.0000 C 0 0 0 0 0 0 -1.7700 0.3500 0.0000 C 0 0 0 0 0 0 -2.6400 0.8500 0.0000 C 0 0 0 0 0 0 -3.5100 0.3500 0.0000 C 0 0 0 0 0 0 -0.8200 0.6500 0.0000 C 0 0 0 0 0 0 -0.2400 -0.1500 0.0000 C 0 0 0 0 0 0 -0.8200 -0.9600 0.0000 N 0 0 0 0 0 0 0.0400 1.1500 0.0000 C 0 0 0 0 0 0 0.9100 0.6500 0.0000 C 0 0 0 0 0 0 1.7700 1.1500 0.0000 N 0 0 0 0 0 0 2.6400 0.6500 0.0000 C 0 0 0 0 0 0 3.5100 1.1500 0.0000 C 0 0 0 0 0 0 2.6400 -0.3500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 M END > (4199) S307483 > (4199) C12H14N2O > (4199) 202.256042480469 > (4199) > (4199) 53 > (4199) G > (4199) 6 > (4199) MyriaScreenII > (4199) http://myriascreen.com/ > (4199) c1cc2c(cc1)c(c[nH]2)CCNC(C)=O > (4199) N-(2-indol-3-ylethyl)acetamide > (4199) 3 > (4199) 4 > (4199) 3 > (4199) -3.58948707580566 > (4199) 2.44205522537231 > (4199) 1 > (4199) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -4.9500 -0.1500 0.0000 C 0 0 0 0 0 0 -4.0300 0.3800 0.0000 C 0 0 0 0 0 0 -3.1200 -0.1500 0.0000 C 0 0 0 0 0 0 -3.1200 -1.2000 0.0000 C 0 0 0 0 0 0 -4.0300 -1.7400 0.0000 C 0 0 0 0 0 0 -4.9500 -1.2000 0.0000 C 0 0 0 0 0 0 -5.6400 -1.6000 0.0000 O 0 0 0 0 0 0 -6.5500 -1.0800 0.0000 C 0 0 0 0 0 0 -2.4600 -1.6700 0.0000 C 0 0 0 0 0 0 -1.4800 -1.6600 0.0000 C 0 0 0 0 0 0 -0.9000 -1.0700 0.0000 C 0 0 0 0 0 0 -1.8100 -0.5300 0.0000 C 0 0 0 0 0 0 -1.8100 0.5200 0.0000 C 0 0 0 0 0 0 -0.9000 1.0400 0.0000 C 0 0 0 0 0 0 0.0200 0.5200 0.0000 C 0 0 0 0 0 0 0.0200 -0.5300 0.0000 C 0 0 0 0 0 0 0.9300 -1.0700 0.0000 C 0 0 0 0 0 0 1.8500 -0.5300 0.0000 C 0 0 0 0 0 0 1.8500 0.5200 0.0000 C 0 0 0 0 0 0 0.9300 1.0400 0.0000 C 0 0 0 0 0 0 0.3000 1.7100 0.0000 O 0 0 0 0 0 0 1.4700 1.5800 0.0000 C 0 0 0 0 0 0 2.5200 1.6200 0.0000 C 0 0 0 0 0 0 3.0900 1.2200 0.0000 C 0 0 0 0 0 0 4.0100 1.7500 0.0000 C 0 0 0 0 0 0 4.9300 1.2100 0.0000 C 0 0 0 0 0 0 4.9300 0.1600 0.0000 C 0 0 0 0 0 0 4.0100 -0.3700 0.0000 C 0 0 0 0 0 0 3.0900 0.1600 0.0000 C 0 0 0 0 0 0 5.6300 1.6200 0.0000 O 0 0 0 0 0 0 6.5500 1.1000 0.0000 C 0 0 0 0 0 0 -0.2600 -1.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 1 0 11 32 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 26 30 1 0 27 28 1 0 28 29 2 0 30 31 1 0 M END > (4200) S311413 > (4200) C28H38O4 > (4200) 438.607330322266 > (4200) > (4200) 53 > (4200) H > (4200) 6 > (4200) MyriaScreenII > (4200) http://myriascreen.com/ > (4200) c1ccc(cc1OC)CCC1(CCCC2C1CCCC2(O)CCc1cc(ccc1)OC)O > (4200) 2,7-bis[2-(3-methoxyphenyl)ethyl]bicyclo[4.4.0]decane-2,7-diol > (4200) 4 > (4200) 3 > (4200) 10 > (4200) -6.42331075668335 > (4200) 8.06214618682861 > (4200) 4 > (4200) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 2.8500 0.2800 0.0000 C 0 0 0 0 0 0 3.8300 0.1000 0.0000 C 0 0 0 0 0 0 4.2900 1.0000 0.0000 O 0 0 0 0 0 0 3.6100 1.6900 0.0000 N 0 0 0 0 0 0 2.7100 1.2400 0.0000 C 0 0 0 0 0 0 1.8200 1.6900 0.0000 C 0 0 0 0 0 0 4.2800 -0.7800 0.0000 O 0 0 0 0 0 0 2.1100 -0.3900 0.0000 C 0 0 0 0 0 0 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 0.3300 -0.7000 0.0000 O 0 0 0 0 0 0 -0.4700 -0.0900 0.0000 C 0 0 0 0 0 0 -0.1500 0.8700 0.0000 C 0 0 0 0 0 0 0.8500 0.8700 0.0000 C 0 0 0 0 0 0 -1.4300 -0.4000 0.0000 C 0 0 0 0 0 0 -1.6600 -1.3700 0.0000 C 0 0 0 0 0 0 -2.6100 -1.6900 0.0000 C 0 0 0 0 0 0 -3.3600 -1.0100 0.0000 C 0 0 0 0 0 0 -3.1300 -0.0300 0.0000 C 0 0 0 0 0 0 -2.1800 0.2600 0.0000 C 0 0 0 0 0 0 -4.3100 -1.3000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 2 0 2 3 1 0 2 7 2 0 3 4 1 0 4 5 2 0 5 6 1 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (4201) ST092813 > (4201) C15H10ClNO3 > (4201) 287.702026367188 > (4201) > (4201) 53 > (4201) A > (4201) 7 > (4201) MyriaScreenII > (4201) http://myriascreen.com/ > (4201) C1(/C(ON=C1C)=O)=C\c1oc(c2ccc(cc2)Cl)cc1 > (4201) 4-{[5-(4-chlorophenyl)(2-furyl)]methylene}-3-methylisoxazol-5-one > (4201) 4 > (4201) 4 > (4201) 1 > (4201) -4.49984455108643 > (4201) 4.36606931686401 > (4201) 3 > (4201) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 0.8800 0.2300 0.0000 N 0 0 0 0 0 0 0.7900 1.2200 0.0000 N 0 0 0 0 0 0 -0.0100 1.8200 0.0000 C 0 0 0 0 0 0 0.3100 2.7700 0.0000 N 0 0 0 0 0 0 1.3000 2.7700 0.0000 N 0 0 0 0 0 0 1.6100 1.8000 0.0000 C 0 0 0 0 0 0 2.5200 1.3800 0.0000 S 0 0 0 0 0 0 2.6100 0.3800 0.0000 C 0 0 0 0 0 0 1.7900 -0.2000 0.0000 C 0 0 0 0 0 0 1.8800 -1.1900 0.0000 C 0 0 0 0 0 0 1.0600 -1.7600 0.0000 C 0 0 0 0 0 0 1.1400 -2.7600 0.0000 C 0 0 0 0 0 0 2.0500 -3.1800 0.0000 C 0 0 0 0 0 0 2.8700 -2.6000 0.0000 C 0 0 0 0 0 0 2.7800 -1.6100 0.0000 C 0 0 0 0 0 0 -0.9600 1.5200 0.0000 C 0 0 0 0 0 0 -1.7000 2.2000 0.0000 C 0 0 0 0 0 0 -2.6500 1.9100 0.0000 C 0 0 0 0 0 0 -2.8700 0.9300 0.0000 C 0 0 0 0 0 0 -2.1300 0.2500 0.0000 C 0 0 0 0 0 0 -1.1800 0.5500 0.0000 C 0 0 0 0 0 0 -2.3500 -0.7200 0.0000 F 0 0 0 0 0 0 -1.4700 3.1800 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 9 2 0 2 3 1 0 2 6 1 0 3 4 2 0 3 16 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 21 1 0 17 18 1 0 17 23 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 M END > (4202) ST092837 > (4202) C16H10F2N4S > (4202) 328.345153808594 > (4202) > (4202) 53 > (4202) B > (4202) 7 > (4202) MyriaScreenII > (4202) http://myriascreen.com/ > (4202) N=1n2c(nnc2c2cc(ccc2F)F)SCC1c1ccccc1 > (4202) 3-(2,5-difluorophenyl)-6-phenyl-7H-1,2,4-triazolo[3,4-b]1,3,4-thiadiazine > (4202) 4 > (4202) 4 > (4202) 1 > (4202) -4.87805843353271 > (4202) 4.98287105560303 > (4202) 0 > (4202) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 1 0 0 0 0 0999 V2000 1.8800 -0.0600 0.0000 C 0 0 2 0 0 0 2.4600 -0.3600 0.0000 H 0 0 0 0 0 0 0.9700 0.4000 0.0000 C 0 0 0 0 0 0 0.0600 -0.0600 0.0000 C 0 0 0 0 0 0 -0.8600 0.4000 0.0000 C 0 0 0 0 0 0 -1.7800 -0.0600 0.0000 C 0 0 0 0 0 0 -1.7800 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8600 -1.4300 0.0000 C 0 0 0 0 0 0 0.0600 -0.9700 0.0000 C 0 0 0 0 0 0 -2.6900 -1.4300 0.0000 O 0 0 0 0 0 0 -3.6000 -0.9700 0.0000 C 0 0 0 0 0 0 2.7400 0.4400 0.0000 C 0 0 0 0 0 0 3.6000 -0.0600 0.0000 O 0 0 0 0 0 0 2.7400 1.4300 0.0000 O 0 0 0 0 0 0 1.8800 -1.0600 0.0000 N 0 0 0 0 0 0 1 2 1 6 1 3 1 0 1 12 1 0 1 15 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 12 13 1 0 12 14 2 0 M END > (4203) ST092848 > (4203) C10H13NO3 > (4203) 195.218154907227 > (4203) > (4203) 53 > (4203) C > (4203) 7 > (4203) MyriaScreenII > (4203) http://myriascreen.com/ > (4203) C([C@@H](C(O)=O)N)c1ccc(OC)cc1 > (4203) (2S)-2-amino-3-(4-methoxyphenyl)propanoic acid > (4203) 4 > (4203) 4 > (4203) 3 > (4203) -2.78956460952759 > (4203) 0.753271341323853 > (4203) 3 > (4203) 3 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 O 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0400 0.5000 0.0000 C 0 0 0 0 0 0 3.0400 -0.5000 0.0000 C 0 0 0 0 0 0 2.2000 -0.9700 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.0400 1.0000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 13 2 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 M END > (4204) ST092851 > (4204) C12H11NO > (4204) 185.225479125977 > (4204) > (4204) 53 > (4204) D > (4204) 7 > (4204) MyriaScreenII > (4204) http://myriascreen.com/ > (4204) c1c(Oc2ccccc2)cccc1N > (4204) 3-phenoxyphenylamine > (4204) 2 > (4204) 4 > (4204) 1 > (4204) -3.7169349193573 > (4204) 3.0509467124939 > (4204) 1 > (4204) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 4.7700 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 3.8900 0.2600 0.0000 C 0 0 0 0 0 0 3.0300 0.7500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 N 0 0 0 0 0 0 0.4400 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -1.2900 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.7400 0.0000 C 0 0 0 0 0 0 -2.1600 1.7400 0.0000 C 0 0 0 0 0 0 -3.0300 2.2500 0.0000 C 0 0 0 0 0 0 -3.8900 1.7400 0.0000 C 0 0 0 0 0 0 -3.8800 0.7300 0.0000 C 0 0 0 0 0 0 -3.0200 0.2400 0.0000 C 0 0 0 0 0 0 -4.7600 2.2400 0.0000 O 0 0 0 0 0 0 -5.6300 1.7300 0.0000 C 0 0 0 0 0 0 -1.2900 -0.7500 0.0000 O 0 0 0 0 0 0 2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 4.7700 -2.2500 0.0000 O 0 0 0 0 0 0 5.6300 -0.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 21 2 0 1 22 1 0 2 3 1 0 2 20 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 19 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 18 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 19 20 1 0 M END > (4205) ST092868 > (4205) C17H17NO4 > (4205) 299.326324462891 > (4205) > (4205) 53 > (4205) E > (4205) 7 > (4205) MyriaScreenII > (4205) http://myriascreen.com/ > (4205) C(c1ccc(NCCC(c2ccc(cc2)OC)=O)cc1)(=O)O > (4205) 4-{[3-(4-methoxyphenyl)-3-oxopropyl]amino}benzoic acid > (4205) 5 > (4205) 4 > (4205) 4 > (4205) -4.19743251800537 > (4205) 3.45273160934448 > (4205) 4 > (4205) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 3.4600 0.2600 0.0000 C 0 0 0 0 0 0 2.5900 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 0.8600 0.7500 0.0000 N 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 -0.8600 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.7400 0.0000 C 0 0 0 0 0 0 -2.6000 1.7400 0.0000 C 0 0 0 0 0 0 -3.4600 2.2500 0.0000 C 0 0 0 0 0 0 -4.3300 1.7400 0.0000 C 0 0 0 0 0 0 -4.3200 0.7300 0.0000 C 0 0 0 0 0 0 -3.4600 0.2400 0.0000 C 0 0 0 0 0 0 -5.2000 2.2400 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 O 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 4.3300 -2.2500 0.0000 O 0 0 0 0 0 0 5.2000 -0.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 20 2 0 1 21 1 0 2 3 1 0 2 19 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 18 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 17 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 18 19 1 0 M END > (4206) ST092869 > (4206) C17H17NO3 > (4206) 283.326934814453 > (4206) > (4206) 53 > (4206) F > (4206) 7 > (4206) MyriaScreenII > (4206) http://myriascreen.com/ > (4206) C(c1ccc(NCCC(c2ccc(cc2)C)=O)cc1)(=O)O > (4206) 4-{[3-(4-methylphenyl)-3-oxopropyl]amino}benzoic acid > (4206) 4 > (4206) 4 > (4206) 4 > (4206) -4.3499608039856 > (4206) 4.0725884437561 > (4206) 3 > (4206) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 O 0 0 0 0 0 0 3.4600 -2.5000 0.0000 O 0 0 0 0 0 0 4.3300 -2.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.5100 0.0000 C 0 0 0 0 0 0 4.3100 1.0100 0.0000 C 0 0 0 0 0 0 5.1900 0.5200 0.0000 O 0 0 0 0 0 0 4.3200 2.0100 0.0000 O 0 0 0 0 0 0 5.1900 2.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 1.7400 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8600 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.4900 0.0000 C 0 0 0 0 0 0 -2.6000 0.9900 0.0000 C 0 0 0 0 0 0 -3.4600 0.4900 0.0000 C 0 0 0 0 0 0 -4.3300 0.9900 0.0000 C 0 0 0 0 0 0 -4.3300 2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 2.0000 0.0000 C 0 0 0 0 0 0 -5.1900 2.4900 0.0000 Cl 0 0 0 0 0 0 -1.7300 -0.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 14 1 0 2 3 2 0 2 4 1 0 4 5 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 8 10 1 0 10 11 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 26 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 M END > (4207) ST092875 > (4207) C19H18ClNO5 > (4207) 375.808349609375 > (4207) > (4207) 53 > (4207) G > (4207) 7 > (4207) MyriaScreenII > (4207) http://myriascreen.com/ > (4207) c1(C(=O)OC)cc(C(=O)OC)cc(c1)NCCC(c1ccc(cc1)Cl)=O > (4207) methyl 5-{[3-(4-chlorophenyl)-3-oxopropyl]amino}-3-(methoxycarbonyl)benzoate > (4207) 6 > (4207) 4 > (4207) 7 > (4207) -4.8257884979248 > (4207) 4.15283155441284 > (4207) 5 > (4207) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.1600 2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.9900 0.0000 C 0 0 0 0 0 0 -1.3000 0.4900 0.0000 C 0 0 0 0 0 0 -0.4300 0.9900 0.0000 C 0 0 0 0 0 0 -0.4400 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4400 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 2.1600 -2.5000 0.0000 C 0 0 0 0 0 0 3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.9900 0.0000 C 0 0 0 0 0 0 2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5100 0.0000 O 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0100 0.0000 O 0 0 0 0 0 0 -3.0300 2.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 15 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 15 18 2 0 16 17 1 0 M END > (4208) ST092888 > (4208) C16H17NO2 > (4208) 255.316513061523 > (4208) HCl > (4208) 53 > (4208) H > (4208) 7 > (4208) MyriaScreenII > (4208) http://myriascreen.com/ > (4208) c1(ccc(cc1)CC(c1ccccc1)C(OC)=O)N > (4208) methyl 3-(4-aminophenyl)-2-phenylpropanoate > (4208) 3 > (4208) 4 > (4208) 3 > (4208) -4.31124019622803 > (4208) 3.87988877296448 > (4208) 2 > (4208) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -1.2900 0.9900 0.0000 C 0 0 0 0 0 0 -1.3000 -0.0100 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5100 0.0000 C 0 0 0 0 0 0 0.4400 -0.0100 0.0000 C 0 0 0 0 0 0 0.4400 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.4900 0.0000 C 0 0 0 0 0 0 -0.4300 2.4900 0.0000 O 0 0 0 0 0 0 1.3000 1.5000 0.0000 N 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 0.4300 3.0000 0.0000 O 0 0 0 0 0 0 2.1600 3.0100 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5100 0.0000 N 0 0 0 0 0 0 0.4400 -2.0100 0.0000 C 0 0 0 0 0 0 1.3000 -1.5100 0.0000 O 0 0 0 0 0 0 0.4400 -3.0100 0.0000 C 0 0 0 0 0 0 -2.1600 1.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 3 4 2 0 3 12 1 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > (4209) ST092894 > (4209) C11H14N2O3 > (4209) 222.243835449219 > (4209) > (4209) 53 > (4209) A > (4209) 8 > (4209) MyriaScreenII > (4209) http://myriascreen.com/ > (4209) c1(c(c(NC(=O)C)cc(c1)NC(=O)C)O)C > (4209) N-[5-(acetylamino)-2-hydroxy-3-methylphenyl]acetamide > (4209) 5 > (4209) 4 > (4209) 1 > (4209) -2.88811421394348 > (4209) 0.567536890506744 > (4209) 3 > (4209) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.8000 2.0900 0.0000 C 0 0 0 0 0 0 -0.0100 1.4800 0.0000 N 0 0 0 0 0 0 0.8200 2.0600 0.0000 C 0 0 0 0 0 0 0.5200 3.0200 0.0000 C 0 0 0 0 0 0 -0.4800 3.0300 0.0000 C 0 0 0 0 0 0 1.7600 1.7300 0.0000 C 0 0 0 0 0 0 -0.0200 0.4800 0.0000 C 0 0 0 0 0 0 -0.9000 0.0100 0.0000 C 0 0 0 0 0 0 -0.9200 -0.9900 0.0000 C 0 0 0 0 0 0 -0.0600 -1.5100 0.0000 C 0 0 0 0 0 0 0.8200 -1.0200 0.0000 C 0 0 0 0 0 0 0.8300 -0.0200 0.0000 C 0 0 0 0 0 0 -0.0700 -2.5100 0.0000 C 0 0 0 0 0 0 -0.9500 -3.0000 0.0000 O 0 0 0 0 0 0 0.7800 -3.0300 0.0000 O 0 0 0 0 0 0 -1.7600 1.7900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 16 1 0 2 3 1 0 2 7 1 0 3 4 2 0 3 6 1 0 4 5 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 13 15 2 0 M END > (4210) ST092896 > (4210) C13H13NO2 > (4210) 215.251754760742 > (4210) > (4210) 53 > (4210) B > (4210) 8 > (4210) MyriaScreenII > (4210) http://myriascreen.com/ > (4210) c1(ccc(C)n1c1ccc(cc1)C(O)=O)C > (4210) 4-(2,5-dimethylpyrrolyl)benzoic acid > (4210) 3 > (4210) 4 > (4210) 1 > (4210) -4.16818857192993 > (4210) 4.37862968444824 > (4210) 2 > (4210) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -1.7300 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.0100 1.5100 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 3.0000 0.0000 N 0 0 0 0 0 0 0.8600 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 1.7400 -2.5000 0.0000 O 0 0 0 0 0 0 0.8700 -3.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 O 0 0 0 0 0 0 -2.6000 2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 2 0 11 12 1 0 M END > (4211) ST092926 > (4211) C11H15NO2 > (4211) 193.245635986328 > (4211) > (4211) 53 > (4211) C > (4211) 8 > (4211) MyriaScreenII > (4211) http://myriascreen.com/ > (4211) c1(C)c(N)cc(cc1)CCC(OC)=O > (4211) methyl 3-(3-amino-4-methylphenyl)propanoate > (4211) 3 > (4211) 4 > (4211) 4 > (4211) -3.47362089157104 > (4211) 2.04297137260437 > (4211) 2 > (4211) 2 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5100 0.0000 C 0 0 0 0 0 0 0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 0.8600 -1.5100 0.0000 O 0 0 0 0 0 0 1.7300 -0.0100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 M END > (4212) ST092929 > (4212) C6H12N2O > (4212) 128.174163818359 > (4212) > (4212) 53 > (4212) D > (4212) 8 > (4212) MyriaScreenII > (4212) http://myriascreen.com/ > (4212) C1CNC(CC1)C(=O)N > (4212) piperidine-2-carboxamide > (4212) 3 > (4212) 4 > (4212) 1 > (4212) -1.927401304245 > (4212) -1.20277392864227 > (4212) 1 > (4212) 3 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 -1.7500 0.0000 0.0000 C 0 0 0 0 0 0 -1.7500 1.0000 0.0000 C 0 0 0 0 0 0 -0.7500 1.0000 0.0000 C 0 0 0 0 0 0 -0.7500 0.0000 0.0000 C 0 0 0 0 0 0 -0.7600 -1.0000 0.0000 C 0 0 0 0 0 0 0.2500 0.0000 0.0000 N 0 0 0 0 0 0 1.2500 0.0000 0.0000 C 0 0 0 0 0 0 1.7500 0.8700 0.0000 O 0 0 0 0 0 0 1.7500 -0.8600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > (4213) ST092958 > (4213) C7H13NO > (4213) 127.186363220215 > (4213) > (4213) 53 > (4213) E > (4213) 8 > (4213) MyriaScreenII > (4213) http://myriascreen.com/ > (4213) C1CCC1(C)NC(=O)C > (4213) N-(methylcyclobutyl)acetamide > (4213) 2 > (4213) 4 > (4213) 1 > (4213) -2.9082944393158 > (4213) 1.41846001148224 > (4213) 1 > (4213) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.4900 0.0000 N 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 3.4600 -3.0000 0.0000 C 0 0 0 0 0 0 4.3300 -2.5000 0.0000 N 0 0 0 0 0 0 4.3300 -1.4900 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 N 0 0 0 0 0 0 2.6000 1.5000 0.0000 N 0 0 0 0 0 0 1.7400 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 N 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 -0.8600 0.5000 0.0000 C 0 0 0 0 0 0 -1.7200 0.0000 0.0000 C 0 0 0 0 0 0 -1.7200 -1.0100 0.0000 C 0 0 0 0 0 0 -2.5800 -1.5000 0.0000 C 0 0 0 0 0 0 -3.4500 -1.0100 0.0000 C 0 0 0 0 0 0 -4.3300 -1.5100 0.0000 F 0 0 0 0 0 0 -3.4500 0.0000 0.0000 C 0 0 0 0 0 0 -2.5800 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 1.7400 3.0000 0.0000 S 0 0 0 0 0 0 4.3300 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 24 2 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 23 2 0 11 12 1 0 12 13 1 0 12 22 2 0 13 14 2 0 14 15 1 0 15 16 1 0 15 21 2 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 M END > (4214) ST092981 > (4214) C15H12FN5O2S > (4214) 345.357177734375 > (4214) > (4214) 53 > (4214) F > (4214) 8 > (4214) MyriaScreenII > (4214) http://myriascreen.com/ > (4214) C(c1nccnc1)(NNC(NC(/C=C\c1ccc(cc1)F)=O)=S)=O > (4214) (2E)-3-(4-fluorophenyl)-N-{[(pyrazin-2-ylcarbonylamino)amino]thioxomethyl}prop -2-enamide > (4214) 7 > (4214) 4 > (4214) 3 > (4214) -2.95738959312439 > (4214) -0.818731188774109 > (4214) 2 > (4214) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 1.5400 -0.4600 0.0000 C 0 0 0 0 0 0 2.1400 0.3500 0.0000 C 0 0 0 0 0 0 3.0800 0.0300 0.0000 N 0 0 0 0 0 0 3.9500 0.5400 0.0000 C 0 0 0 0 0 0 3.0800 -0.9600 0.0000 N 0 0 0 0 0 0 2.1400 -1.2700 0.0000 C 0 0 0 0 0 0 0.5400 -0.4600 0.0000 C 0 0 0 0 0 0 0.0400 0.4000 0.0000 N 0 0 0 0 0 0 0.5400 1.2700 0.0000 C 0 0 0 0 0 0 -0.9500 0.4000 0.0000 C 0 0 0 0 0 0 -1.4600 -0.4600 0.0000 C 0 0 0 0 0 0 -2.4600 -0.4600 0.0000 C 0 0 0 0 0 0 -2.9500 0.4000 0.0000 C 0 0 0 0 0 0 -2.4600 1.2700 0.0000 C 0 0 0 0 0 0 -1.4600 1.2700 0.0000 C 0 0 0 0 0 0 -3.9500 0.4000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 7 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (4215) ST092985 > (4215) C12H16N4 > (4215) 216.285995483398 > (4215) HCl > (4215) 53 > (4215) G > (4215) 8 > (4215) MyriaScreenII > (4215) http://myriascreen.com/ > (4215) c1(cn(C)nc1)CN(c1ccc(N)cc1)C > (4215) (4-aminophenyl)methyl[(1-methylpyrazol-4-yl)methyl]amine > (4215) 4 > (4215) 4 > (4215) 2 > (4215) -3.48739409446716 > (4215) 1.67351424694061 > (4215) 0 > (4215) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.2600 -0.1500 0.0000 C 0 0 0 0 0 0 -3.8100 -0.9800 0.0000 C 0 0 0 0 0 0 -3.2000 -1.7700 0.0000 O 0 0 0 0 0 0 -2.2400 -1.4400 0.0000 C 0 0 0 0 0 0 -1.3600 -1.9100 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5400 0.0000 C 0 0 0 0 0 0 -0.1800 -0.5600 0.0000 C 0 0 0 0 0 0 -0.8200 0.2300 0.0000 O 0 0 0 0 0 0 0.7800 -0.5000 0.0000 N 0 0 0 0 0 0 1.1700 -1.4300 0.0000 C 0 0 0 0 0 0 2.1500 -1.6800 0.0000 S 0 0 0 0 0 0 0.4100 -2.0600 0.0000 S 0 0 0 0 0 0 1.3200 0.3500 0.0000 C 0 0 0 0 0 0 2.3200 0.3300 0.0000 C 0 0 0 0 0 0 2.8200 1.1800 0.0000 C 0 0 0 0 0 0 2.3400 2.0600 0.0000 O 0 0 0 0 0 0 3.8100 1.1600 0.0000 O 0 0 0 0 0 0 -2.3000 -0.4300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 18 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 18 2 0 5 6 2 0 6 7 1 0 6 12 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 13 1 0 10 11 2 0 10 12 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > (4216) ST093004 > (4216) C11H9NO4S2 > (4216) 283.328796386719 > (4216) > (4216) 53 > (4216) H > (4216) 8 > (4216) MyriaScreenII > (4216) http://myriascreen.com/ > (4216) c1cc(/C=C2/C(N(C(S2)=S)CCC(=O)O)=O)oc1 > (4216) 3-[5-(2-furylmethylene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid > (4216) 5 > (4216) 4 > (4216) 5 > (4216) -3.26972460746765 > (4216) 0.769557118415833 > (4216) 4 > (4216) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.2700 0.4200 0.0000 C 0 0 0 0 0 0 1.2500 0.4200 0.0000 C 0 0 0 0 0 0 1.7500 -0.4400 0.0000 C 0 0 0 0 0 0 2.7500 -0.4400 0.0000 C 0 0 0 0 0 0 3.2400 0.4200 0.0000 C 0 0 0 0 0 0 2.7600 1.2900 0.0000 C 0 0 0 0 0 0 1.7600 1.2900 0.0000 C 0 0 0 0 0 0 1.2400 -1.3100 0.0000 O 0 0 0 0 0 0 1.7400 -2.1700 0.0000 C 0 0 0 0 0 0 -0.2400 -0.4400 0.0000 O 0 0 0 0 0 0 -0.2500 1.2900 0.0000 N 0 0 0 0 0 0 -1.2500 1.2900 0.0000 C 0 0 0 0 0 0 -1.7500 0.4200 0.0000 C 0 0 0 0 0 0 -2.7500 0.4200 0.0000 C 0 0 0 0 0 0 -3.2400 1.2900 0.0000 C 0 0 0 0 0 0 -2.7500 2.1700 0.0000 C 0 0 0 0 0 0 -1.7700 2.1700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (4217) ST093019 > (4217) C13H12N2O2 > (4217) 228.250564575195 > (4217) > (4217) 53 > (4217) A > (4217) 9 > (4217) MyriaScreenII > (4217) http://myriascreen.com/ > (4217) C(c1c(OC)cccc1)(Nc1ncccc1)=O > (4217) (2-methoxyphenyl)-N-(2-pyridyl)carboxamide > (4217) 4 > (4217) 4 > (4217) 2 > (4217) -3.53997588157654 > (4217) 1.87403452396393 > (4217) 2 > (4217) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.5100 -0.0100 0.0000 C 0 0 0 0 0 0 0.5100 -0.0100 0.0000 C 0 0 0 0 0 0 1.0000 -0.8700 0.0000 C 0 0 0 0 0 0 2.0000 -0.8700 0.0000 C 0 0 0 0 0 0 2.4900 0.0100 0.0000 C 0 0 0 0 0 0 3.4900 0.0100 0.0000 C 0 0 0 0 0 0 4.0000 -0.8700 0.0000 C 0 0 0 0 0 0 3.5100 -1.7200 0.0000 C 0 0 0 0 0 0 2.5100 -1.7200 0.0000 C 0 0 0 0 0 0 -1.0000 -0.8700 0.0000 O 0 0 0 0 0 0 -1.0000 0.8700 0.0000 N 0 0 0 0 0 0 -2.0000 0.8700 0.0000 C 0 0 0 0 0 0 -2.4900 -0.0100 0.0000 C 0 0 0 0 0 0 -3.4900 -0.0100 0.0000 N 0 0 0 0 0 0 -4.0000 0.8700 0.0000 C 0 0 0 0 0 0 -3.4900 1.7200 0.0000 C 0 0 0 0 0 0 -2.4900 1.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (4218) ST093020 > (4218) C14H14N2O > (4218) 226.278045654297 > (4218) > (4218) 53 > (4218) B > (4218) 9 > (4218) MyriaScreenII > (4218) http://myriascreen.com/ > (4218) C(Nc1cnccc1)(=O)CCc1ccccc1 > (4218) 3-phenyl-N-(3-pyridyl)propanamide > (4218) 3 > (4218) 4 > (4218) 2 > (4218) -3.72385549545288 > (4218) 2.42924666404724 > (4218) 1 > (4218) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 0.7200 0.4400 0.0000 C 0 0 0 0 0 0 0.7200 -0.4500 0.0000 C 0 0 0 0 0 0 1.5800 -0.9400 0.0000 S 0 0 0 0 0 0 2.4600 -0.4300 0.0000 C 0 0 0 0 0 0 3.3300 -0.9200 0.0000 C 0 0 0 0 0 0 4.2300 -0.4500 0.0000 C 0 0 0 0 0 0 4.2300 0.5500 0.0000 C 0 0 0 0 0 0 5.0900 1.0800 0.0000 C 0 0 0 0 0 0 5.9600 0.5600 0.0000 C 0 0 0 0 0 0 5.9600 -0.4500 0.0000 C 0 0 0 0 0 0 5.0900 -0.9500 0.0000 C 0 0 0 0 0 0 6.8300 1.0400 0.0000 O 0 0 0 0 0 0 7.6700 0.5400 0.0000 C 0 0 0 0 0 0 3.3500 -1.9100 0.0000 O 0 0 0 0 0 0 -0.0400 -0.8800 0.0000 S 0 0 0 0 0 0 -0.8000 -0.4500 0.0000 N 0 0 0 0 0 0 -0.8000 0.4400 0.0000 C 0 0 0 0 0 0 -1.6500 0.9400 0.0000 S 0 0 0 0 0 0 -2.5100 0.4400 0.0000 C 0 0 0 0 0 0 -3.3600 0.9200 0.0000 C 0 0 0 0 0 0 -4.2000 0.4400 0.0000 C 0 0 0 0 0 0 -4.2000 -0.5600 0.0000 C 0 0 0 0 0 0 -5.0900 -1.0800 0.0000 C 0 0 0 0 0 0 -5.9500 -0.5600 0.0000 C 0 0 0 0 0 0 -5.9500 0.4400 0.0000 C 0 0 0 0 0 0 -5.0900 0.9400 0.0000 C 0 0 0 0 0 0 -6.8100 -1.0400 0.0000 O 0 0 0 0 0 0 -7.6700 -0.5400 0.0000 C 0 0 0 0 0 0 -3.3600 1.9100 0.0000 O 0 0 0 0 0 0 1.5800 0.9400 0.0000 C 0 0 0 0 0 0 2.4600 1.4400 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 17 1 0 1 30 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 14 2 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 29 2 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 27 28 1 0 30 31 3 0 M END > (4219) ST093022 > (4219) C22H18N2O4S3 > (4219) 470.593994140625 > (4219) > (4219) 53 > (4219) C > (4219) 9 > (4219) MyriaScreenII > (4219) http://myriascreen.com/ > (4219) c1(c(snc1SCC(c1ccc(cc1)OC)=O)SCC(c1ccc(cc1)OC)=O)C#N > (4219) 3,5-bis[2-(4-methoxyphenyl)-2-oxoethylthio]isothiazole-4-carbonitrile > (4219) 6 > (4219) 4 > (4219) 6 > (4219) -5.36519002914429 > (4219) 4.28652906417847 > (4219) 4 > (4219) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 2.5100 -0.9600 0.0000 S 0 0 0 0 0 0 1.6000 -0.5500 0.0000 C 0 0 0 0 0 0 2.1600 0.4700 0.0000 C 0 0 0 0 0 0 1.5800 1.4800 0.0000 C 0 0 0 0 0 0 0.4100 1.4800 0.0000 C 0 0 0 0 0 0 -0.1800 0.4700 0.0000 C 0 0 0 0 0 0 -0.9700 0.4500 0.0000 N 0 0 0 0 0 0 -1.8500 0.4500 0.0000 S 0 0 0 0 0 0 -2.4200 1.4900 0.0000 O 0 0 0 0 0 0 -2.3900 -0.5600 0.0000 O 0 0 0 0 0 0 -2.8200 0.4500 0.0000 C 0 0 0 0 0 0 -3.2900 -0.4000 0.0000 C 0 0 0 0 0 0 -4.2700 -0.4000 0.0000 C 0 0 0 0 0 0 -4.7500 0.4500 0.0000 C 0 0 0 0 0 0 -4.2600 1.2800 0.0000 C 0 0 0 0 0 0 -3.2900 1.2700 0.0000 C 0 0 0 0 0 0 0.4100 -0.5500 0.0000 C 0 0 0 0 0 0 2.1600 2.4900 0.0000 C 0 0 0 0 0 0 2.9900 0.4500 0.0000 O 0 0 0 0 0 0 2.5300 -2.1200 0.0000 O 0 0 0 0 0 0 2.8700 0.2300 0.0000 O 0 0 0 0 0 0 3.2700 -1.2900 0.0000 C 0 0 0 0 0 0 3.9400 -0.8000 0.0000 C 0 0 0 0 0 0 4.7000 -1.1500 0.0000 C 0 0 0 0 0 0 4.7800 -1.9700 0.0000 C 0 0 0 0 0 0 4.1000 -2.4500 0.0000 C 0 0 0 0 0 0 3.3500 -2.1100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 2 0 1 21 2 0 1 22 1 0 2 3 1 0 2 17 2 0 3 4 2 0 3 19 1 0 4 5 1 0 4 18 1 0 5 6 2 0 6 7 1 0 6 17 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 22 23 1 0 22 27 2 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 M END > (4220) ST093031 > (4220) C19H17NO5S2 > (4220) 403.479705810547 > (4220) > (4220) 53 > (4220) D > (4220) 9 > (4220) MyriaScreenII > (4220) http://myriascreen.com/ > (4220) S(c1c(c(C)cc(NS(=O)(=O)c2ccccc2)c1)O)(=O)(=O)c1ccccc1 > (4220) 6-methyl-2-(phenylsulfonyl)-4-[(phenylsulfonyl)amino]phenol > (4220) 6 > (4220) 4 > (4220) 2 > (4220) -4.63644218444824 > (4220) 3.47011065483093 > (4220) 5 > (4220) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 2.3600 0.5000 0.0000 N 0 0 0 0 0 0 2.0300 1.3500 0.0000 C 0 0 0 0 0 0 1.1300 1.5000 0.0000 C 0 0 0 0 0 0 0.8800 -0.0600 0.0000 C 0 0 0 0 0 0 1.7800 -0.2100 0.0000 C 0 0 0 0 0 0 2.1000 -1.0700 0.0000 C 0 0 0 0 0 0 1.5200 -1.7900 0.0000 C 0 0 0 0 0 0 0.6200 -1.6400 0.0000 C 0 0 0 0 0 0 0.3000 -0.7800 0.0000 C 0 0 0 0 0 0 0.0000 -2.3900 0.0000 O 0 0 0 0 0 0 -0.9900 -2.2600 0.0000 C 0 0 0 0 0 0 0.7800 2.4100 0.0000 C 0 0 0 0 0 0 0.7600 3.3800 0.0000 C 0 0 0 0 0 0 -0.0900 3.8500 0.0000 N 0 0 0 0 0 0 -0.9000 3.3400 0.0000 C 0 0 0 0 0 0 -0.8800 2.4000 0.0000 C 0 0 0 0 0 0 -1.6900 1.8600 0.0000 C 0 0 0 0 0 0 -2.5500 2.2900 0.0000 C 0 0 0 0 0 0 -1.8200 3.7800 0.0000 C 0 0 0 0 0 0 1.2600 3.6900 0.0000 O 0 0 0 0 0 0 2.6500 2.1100 0.0000 C 0 0 0 0 0 0 3.3200 0.3400 0.0000 C 0 0 0 0 0 0 3.9400 1.0900 0.0000 C 0 0 0 0 0 0 4.9100 0.9500 0.0000 C 0 0 0 0 0 0 5.5400 1.7000 0.0000 C 0 0 0 0 0 0 5.2100 2.6300 0.0000 C 0 0 0 0 0 0 4.2300 2.7700 0.0000 C 0 0 0 0 0 0 3.6000 2.0000 0.0000 C 0 0 0 0 0 0 5.8300 3.3800 0.0000 Cl 0 0 0 0 0 0 3.6700 -0.5700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 22 1 0 2 3 2 0 2 21 1 0 3 4 1 0 3 12 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 13 20 2 0 14 15 1 0 15 16 1 0 15 19 1 0 16 17 1 0 17 18 1 0 18 19 1 0 22 23 1 0 22 30 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 29 1 0 27 28 2 0 M END > (4221) ST093036 > (4221) C24H25ClN2O3 > (4221) 424.926879882813 > (4221) > (4221) 53 > (4221) E > (4221) 9 > (4221) MyriaScreenII > (4221) http://myriascreen.com/ > (4221) n1(c(c(CC(NC2CCCC2)=O)c2c1ccc(OC)c2)C)C(c1ccc(cc1)Cl)=O > (4221) 2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-cyclopentylace tamide > (4221) 5 > (4221) 3 > (4221) 4 > (4221) -5.87796783447266 > (4221) 6.43362760543823 > (4221) 3 > (4221) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.2700 0.8800 0.0000 N 0 0 0 0 0 0 -1.2700 0.8800 0.0000 N 0 0 0 0 0 0 -1.7700 1.7500 0.0000 C 0 0 0 0 0 0 -2.7800 1.7500 0.0000 C 0 0 0 0 0 0 -3.2700 0.8800 0.0000 C 0 0 0 0 0 0 -2.7700 0.0200 0.0000 C 0 0 0 0 0 0 -1.7700 0.0200 0.0000 C 0 0 0 0 0 0 0.2300 0.0100 0.0000 C 0 0 0 0 0 0 1.2400 0.0000 0.0000 C 0 0 0 0 0 0 1.7600 -0.8600 0.0000 C 0 0 0 0 0 0 2.7500 -0.8400 0.0000 C 0 0 0 0 0 0 3.2700 -1.6900 0.0000 O 0 0 0 0 0 0 3.2400 0.0300 0.0000 C 0 0 0 0 0 0 2.7300 0.8800 0.0000 C 0 0 0 0 0 0 1.7200 0.8600 0.0000 C 0 0 0 0 0 0 1.2800 -1.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 M END > (4222) ST093038 > (4222) C12H16N2O2 > (4222) 220.27131652832 > (4222) > (4222) 53 > (4222) F > (4222) 9 > (4222) MyriaScreenII > (4222) http://myriascreen.com/ > (4222) N(/N1CCCCC1)=C\c1c(c(O)ccc1)O > (4222) 3-((1E)-2-piperidyl-2-azavinyl)benzene-1,2-diol > (4222) 4 > (4222) 4 > (4222) 3 > (4222) -3.58229827880859 > (4222) 2.64750194549561 > (4222) 2 > (4222) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.7400 -1.2600 0.0000 C 0 0 0 0 0 0 -0.8800 -0.7700 0.0000 N 0 0 0 0 0 0 -0.8800 0.2300 0.0000 C 0 0 0 0 0 0 -1.7400 0.7200 0.0000 C 0 0 0 0 0 0 -2.6100 0.2300 0.0000 C 0 0 0 0 0 0 -2.6100 -0.7900 0.0000 N 0 0 0 0 0 0 -3.3400 -0.4800 0.0000 C 0 0 0 0 0 0 -3.4800 0.6800 0.0000 C 0 0 0 0 0 0 0.0000 0.7400 0.0000 C 0 0 0 0 0 0 -0.0200 1.7500 0.0000 C 0 0 0 0 0 0 0.8600 2.2600 0.0000 C 0 0 0 0 0 0 0.8400 3.2700 0.0000 C 0 0 0 0 0 0 -0.0300 3.7600 0.0000 F 0 0 0 0 0 0 1.7200 3.7700 0.0000 C 0 0 0 0 0 0 2.5800 3.2800 0.0000 C 0 0 0 0 0 0 2.5800 2.2700 0.0000 C 0 0 0 0 0 0 1.7200 1.7700 0.0000 C 0 0 0 0 0 0 -1.7500 -2.2300 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 2 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 17 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (4223) ST093039 > (4223) C14H15FN2S > (4223) 262.350982666016 > (4223) > (4223) 53 > (4223) G > (4223) 9 > (4223) MyriaScreenII > (4223) http://myriascreen.com/ > (4223) C1(NC(/C=C\c2c(F)cccc2)=CC(N1)(C)C)=S > (4223) 4-[(1E)-2-(2-fluorophenyl)vinyl]-6,6-dimethyl-1,3,6-trihydropyrimidine-2-thion e > (4223) 2 > (4223) 4 > (4223) 2 > (4223) -4.36601448059082 > (4223) 4.41981840133667 > (4223) 0 > (4223) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -0.2500 -0.8800 0.0000 C 0 0 0 0 0 0 -0.7500 0.0000 0.0000 N 0 0 0 0 0 0 -0.2500 0.8700 0.0000 C 0 0 0 0 0 0 0.7500 0.8700 0.0000 N 0 0 0 0 0 0 1.2500 0.0000 0.0000 C 0 0 0 0 0 0 0.7500 -0.8800 0.0000 N 0 0 0 0 0 0 1.2500 -1.7400 0.0000 C 0 0 0 0 0 0 2.2500 -1.7400 0.0000 C 0 0 0 0 0 0 2.7500 -2.6100 0.0000 C 0 0 0 0 0 0 3.7500 -2.6100 0.0000 C 0 0 0 0 0 0 4.2400 -3.4700 0.0000 C 0 0 0 0 0 0 3.7500 -4.3400 0.0000 C 0 0 0 0 0 0 2.7500 -4.3400 0.0000 C 0 0 0 0 0 0 2.2500 -3.4700 0.0000 C 0 0 0 0 0 0 2.2500 -5.2000 0.0000 O 0 0 0 0 0 0 1.2500 -5.2000 0.0000 C 0 0 0 0 0 0 4.2500 -5.2000 0.0000 O 0 0 0 0 0 0 5.2400 -5.2000 0.0000 C 0 0 0 0 0 0 -0.7500 1.7400 0.0000 S 0 0 0 0 0 0 -1.7500 0.0000 0.0000 C 0 0 0 0 0 0 -2.2500 -0.8700 0.0000 C 0 0 0 0 0 0 -3.2500 -0.8700 0.0000 C 0 0 0 0 0 0 -3.7500 -1.7300 0.0000 C 0 0 0 0 0 0 -4.7400 -1.7300 0.0000 C 0 0 0 0 0 0 -5.2400 -0.8700 0.0000 C 0 0 0 0 0 0 -4.7400 0.0000 0.0000 C 0 0 0 0 0 0 -3.7500 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 19 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 17 1 0 13 14 2 0 13 15 1 0 15 16 1 0 17 18 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (4224) ST093042 > (4224) C21H27N3O2S > (4224) 385.530395507813 > (4224) > (4224) 53 > (4224) H > (4224) 9 > (4224) MyriaScreenII > (4224) http://myriascreen.com/ > (4224) C1N(CNC(N1CCc1ccccc1)=S)CCc1ccc(c(c1)OC)OC > (4224) 5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenylethyl)-1,3,5-triazaperhydroine-2-t hione > (4224) 5 > (4224) 4 > (4224) 7 > (4224) -5.04887914657593 > (4224) 4.16616010665894 > (4224) 2 > (4224) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.1400 0.7500 0.0000 C 0 0 0 0 0 0 -1.0100 1.2500 0.0000 C 0 0 0 0 0 0 -1.8800 0.7500 0.0000 C 0 0 0 0 0 0 -1.8800 -0.2500 0.0000 C 0 0 0 0 0 0 -1.0100 -0.7500 0.0000 C 0 0 0 0 0 0 -0.1400 -0.2500 0.0000 C 0 0 0 0 0 0 0.6500 -0.8800 0.0000 C 0 0 0 0 0 0 1.6200 -0.6500 0.0000 C 0 0 0 0 0 0 2.0300 0.2500 0.0000 C 0 0 0 0 0 0 1.6200 1.1500 0.0000 C 0 0 0 0 0 0 0.6500 1.3800 0.0000 C 0 0 0 0 0 0 0.4300 2.3500 0.0000 O 0 0 0 0 0 0 2.2600 1.9200 0.0000 O 0 0 0 0 0 0 2.2600 -1.4200 0.0000 C 0 0 0 0 0 0 1.9000 -2.3500 0.0000 O 0 0 0 0 0 0 3.2500 -1.2600 0.0000 O 0 0 0 0 0 0 3.6000 -0.3400 0.0000 C 0 0 0 0 0 0 -2.7500 -0.7400 0.0000 O 0 0 0 0 0 0 -3.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.7500 1.2600 0.0000 O 0 0 0 0 0 0 -1.0100 2.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 11 1 0 2 3 2 0 2 21 1 0 3 4 1 0 3 20 1 0 4 5 2 0 4 18 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 16 1 0 16 17 1 0 18 19 1 0 M END > (4225) ST093051 > (4225) C14H12O7 > (4225) 292.245086669922 > (4225) > (4225) 53 > (4225) A > (4225) 10 > (4225) MyriaScreenII > (4225) http://myriascreen.com/ > (4225) c12c(c(c(OC)cc1cc(C(=O)OC)cc(c2=O)O)O)O > (4225) methyl 2,8,9-trihydroxy-7-methoxy-1-oxobenzo[c][7]annulene-4-carboxylate > (4225) 7 > (4225) 4 > (4225) 6 > (4225) -2.97804474830627 > (4225) 0.513363182544708 > (4225) 7 > (4225) 3 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -0.5000 -0.1100 0.0000 C 0 0 0 0 0 0 0.4800 -0.1100 0.0000 C 0 0 0 0 0 0 0.8100 -1.0500 0.0000 N 0 0 0 0 0 0 0.0100 -1.6600 0.0000 N 0 0 0 0 0 0 -0.8200 -1.0700 0.0000 N 0 0 0 0 0 0 1.0500 0.7100 0.0000 C 0 0 0 0 0 0 0.6600 1.6200 0.0000 O 0 0 0 0 0 0 2.0500 0.6600 0.0000 O 0 0 0 0 0 0 -1.0500 0.7100 0.0000 N 0 0 0 0 0 0 -0.7000 1.6600 0.0000 O 0 0 0 0 0 0 -2.0500 0.7100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 1 0 6 7 2 0 6 8 1 0 9 10 1 0 9 11 2 0 M CHG 2 9 1 10 -1 M END > (4226) ST093053 > (4226) C3H2N4O4 > (4226) 158.073440551758 > (4226) > (4226) 53 > (4226) B > (4226) 10 > (4226) MyriaScreenII > (4226) http://myriascreen.com/ > (4226) c1(c(n[nH]n1)C(=O)O)[N+]([O-])=O > (4226) 5-nitro-2H-1,2,3-triazole-4-carboxylic acid > (4226) 8 > (4226) 4 > (4226) 2 > (4226) -1.77223205566406 > (4226) -1.17773234844208 > (4226) 4 > (4226) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.4000 -0.2300 0.0000 C 0 0 0 0 0 0 0.4600 0.2500 0.0000 C 0 0 0 0 0 0 0.4600 1.2700 0.0000 C 0 0 0 0 0 0 -0.4000 1.7500 0.0000 O 0 0 0 0 0 0 -1.2800 1.2700 0.0000 C 0 0 0 0 0 0 -1.2800 0.2500 0.0000 C 0 0 0 0 0 0 -2.1400 -0.2300 0.0000 C 0 0 0 0 0 0 -3.0000 0.2500 0.0000 C 0 0 0 0 0 0 -3.0000 1.2700 0.0000 C 0 0 0 0 0 0 -2.1400 1.7500 0.0000 C 0 0 0 0 0 0 -3.8800 -0.2600 0.0000 Br 0 0 0 0 0 0 1.3500 1.7800 0.0000 O 0 0 0 0 0 0 1.3200 -0.2300 0.0000 C 0 0 0 0 0 0 2.1800 0.2500 0.0000 C 0 0 0 0 0 0 3.0400 -0.2300 0.0000 C 0 0 0 0 0 0 3.0400 -1.2500 0.0000 C 0 0 0 0 0 0 2.1800 -1.7400 0.0000 C 0 0 0 0 0 0 1.3200 -1.2500 0.0000 C 0 0 0 0 0 0 3.8800 -1.7800 0.0000 O 0 0 0 0 0 0 -0.4000 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (4227) ST093063 > (4227) C16H11BrO3 > (4227) 331.16552734375 > (4227) > (4227) 53 > (4227) C > (4227) 10 > (4227) MyriaScreenII > (4227) http://myriascreen.com/ > (4227) c1(c(c(=O)oc2c1cc(cc2)Br)c1ccc(cc1)O)C > (4227) 6-bromo-3-(4-hydroxyphenyl)-4-methylchromen-2-one > (4227) 3 > (4227) 4 > (4227) 1 > (4227) -4.57059764862061 > (4227) 4.85660886764526 > (4227) 3 > (4227) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.9500 0.1300 0.0000 C 0 0 0 0 0 0 1.8300 -0.3500 0.0000 N 0 0 0 0 0 0 2.5600 0.3100 0.0000 C 0 0 0 0 0 0 2.1500 1.2300 0.0000 O 0 0 0 0 0 0 1.1500 1.1000 0.0000 C 0 0 0 0 0 0 0.2100 0.9300 0.0000 C 0 0 0 0 0 0 0.7700 1.8900 0.0000 C 0 0 0 0 0 0 3.5300 0.0900 0.0000 O 0 0 0 0 0 0 1.8300 -1.3700 0.0000 C 0 0 0 0 0 0 0.9500 -1.8900 0.0000 C 0 0 0 0 0 0 0.1000 -1.3700 0.0000 C 0 0 0 0 0 0 0.1000 -0.3500 0.0000 C 0 0 0 0 0 0 -0.7900 0.1300 0.0000 C 0 0 0 0 0 0 -1.6700 -0.3500 0.0000 C 0 0 0 0 0 0 -1.6700 -1.3700 0.0000 C 0 0 0 0 0 0 -0.7900 -1.8900 0.0000 C 0 0 0 0 0 0 -2.5300 -1.8400 0.0000 O 0 0 0 0 0 0 -3.3700 -1.3400 0.0000 C 0 0 0 0 0 0 -2.5200 0.1500 0.0000 O 0 0 0 0 0 0 -3.5300 -0.2800 0.0000 C 0 0 0 0 0 0 0.9300 -0.8700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 1 21 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 8 2 0 4 5 1 0 5 6 1 0 5 7 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 19 1 0 15 16 2 0 15 17 1 0 17 18 1 0 19 20 1 0 M END > (4228) ST093084 > (4228) C16H21NO4 > (4228) 291.347076416016 > (4228) > (4228) 53 > (4228) D > (4228) 10 > (4228) MyriaScreenII > (4228) http://myriascreen.com/ > (4228) N12C(c3c(cc(c(c3)OC)OC)CC2)(C(OC1=O)(C)C)C > (4228) 2,3-dimethoxy-10,10,10a-trimethyl-5,6,7,10a-tetrahydro-1,3-oxazolidino[4,3-a]i soquinolin-8-one > (4228) 5 > (4228) 4 > (4228) 2 > (4228) -4.47716045379639 > (4228) 3.94400262832642 > (4228) 4 > (4228) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.3500 -0.8100 0.0000 C 0 0 0 0 0 0 0.3900 -0.5000 0.0000 C 0 0 0 0 0 0 0.3900 0.5000 0.0000 N 0 0 0 0 0 0 -0.4700 1.0000 0.0000 C 0 0 0 0 0 0 -1.3400 0.5000 0.0000 C 0 0 0 0 0 0 -1.3400 -0.5000 0.0000 C 0 0 0 0 0 0 -2.2000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0700 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9300 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0700 -2.5000 0.0000 C 0 0 0 0 0 0 -2.2000 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4700 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4700 2.0000 0.0000 C 0 0 0 0 0 0 -1.3400 2.5000 0.0000 O 0 0 0 0 0 0 0.3900 2.5000 0.0000 O 0 0 0 0 0 0 1.3500 0.8100 0.0000 N 0 0 0 0 0 0 1.9300 0.0000 0.0000 C 0 0 0 0 0 0 2.9300 0.0000 0.0000 C 0 0 0 0 0 0 2.9300 1.0000 0.0000 F 0 0 0 0 0 0 3.9300 0.0000 0.0000 F 0 0 0 0 0 0 2.9300 -1.0000 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 18 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 17 1 0 4 5 2 0 4 14 1 0 5 6 1 0 6 7 1 0 6 13 2 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 14 15 1 0 14 16 2 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 M END > (4229) ST093343 > (4229) C14H8F3N3O2 > (4229) 307.231750488281 > (4229) FREE > (4229) 53 > (4229) E > (4229) 10 > (4229) MyriaScreenII > (4229) http://myriascreen.com/ > (4229) c1c2nc(cc(n2nc1C(F)(F)F)C(O)=O)c1ccccc1 > (4229) 5-phenyl-2-(trifluoromethyl)-8-hydropyrazolo[1,5-a]pyrimidine-7-carboxylic aci d > (4229) 5 > (4229) 4 > (4229) 2 > (4229) -3.90718650817871 > (4229) 2.95810151100159 > (4229) 2 > (4229) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -1.7600 1.4700 0.0000 C 0 0 0 0 0 0 -2.6100 0.9400 0.0000 C 0 0 0 0 0 0 -2.5800 -0.0600 0.0000 C 0 0 0 0 0 0 -1.7000 -0.5300 0.0000 C 0 0 0 0 0 0 -1.6600 -1.5300 0.0000 O 0 0 0 0 0 0 -0.8500 0.0000 0.0000 N 0 0 0 0 0 0 -0.8800 1.0000 0.0000 C 0 0 0 0 0 0 -0.0300 1.5300 0.0000 O 0 0 0 0 0 0 0.0300 -0.4700 0.0000 C 0 0 0 0 0 0 0.8800 0.0600 0.0000 C 0 0 0 0 0 0 1.7600 -0.4100 0.0000 C 0 0 0 0 0 0 2.6100 0.1200 0.0000 O 0 0 0 0 0 0 1.8000 -1.4100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > (4230) ST093345 > (4230) C8H11NO4 > (4230) 185.1796875 > (4230) FREE > (4230) 53 > (4230) F > (4230) 10 > (4230) MyriaScreenII > (4230) http://myriascreen.com/ > (4230) C1CCC(N(C1=O)CCC(=O)O)=O > (4230) 3-(2,6-dioxoazaperhydroinyl)propanoic acid > (4230) 5 > (4230) 4 > (4230) 3 > (4230) -1.90392065048218 > (4230) -2.46658778190613 > (4230) 4 > (4230) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 1.6800 -0.5000 0.0000 C 0 0 0 0 0 0 0.6700 -0.5900 0.0000 C 0 0 0 0 0 0 0.1200 0.2400 0.0000 N 0 0 0 0 0 0 -0.9000 0.1500 0.0000 C 0 0 0 0 0 0 -1.3300 -0.7600 0.0000 C 0 0 0 0 0 0 -1.6800 -0.8000 0.0000 O 0 0 0 0 0 0 -0.7300 -1.6000 0.0000 O 0 0 0 0 0 0 -1.4700 0.9600 0.0000 C 0 0 0 0 0 0 -2.4600 0.8700 0.0000 C 0 0 0 0 0 0 -3.0800 1.6300 0.0000 C 0 0 0 0 0 0 -4.0200 1.2600 0.0000 N 0 0 0 0 0 0 -3.9500 0.2800 0.0000 C 0 0 0 0 0 0 -3.0000 0.0200 0.0000 C 0 0 0 0 0 0 -2.7400 -0.9400 0.0000 C 0 0 0 0 0 0 -3.4300 -1.6300 0.0000 C 0 0 0 0 0 0 -4.3900 -1.4000 0.0000 C 0 0 0 0 0 0 -4.6500 -0.4300 0.0000 C 0 0 0 0 0 0 0.2500 -1.5100 0.0000 O 0 0 0 0 0 0 2.2300 -1.3000 0.0000 C 0 0 0 0 0 0 3.2400 -1.2200 0.0000 C 0 0 0 0 0 0 3.6500 -0.3200 0.0000 C 0 0 0 0 0 0 3.0800 0.5100 0.0000 C 0 0 0 0 0 0 2.0800 0.4200 0.0000 C 0 0 0 0 0 0 4.6500 -0.2400 0.0000 F 0 0 0 0 0 0 1.7900 -2.2300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 23 2 0 2 3 1 0 2 18 2 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 2 0 19 25 1 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 M END > (4231) ST093347 > (4231) C18H14F2N2O3 > (4231) 344.317657470703 > (4231) > (4231) 53 > (4231) G > (4231) 10 > (4231) MyriaScreenII > (4231) http://myriascreen.com/ > (4231) c1(C(NC(C(=O)O)Cc2c[nH]c3c2cccc3)=O)c(cc(cc1)F)F > (4231) 2-[(2,4-difluorophenyl)carbonylamino]-3-indol-3-ylpropanoic acid > (4231) 5 > (4231) 4 > (4231) 6 > (4231) -4.25386142730713 > (4231) 3.58434724807739 > (4231) 3 > (4231) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 2.6600 -0.5000 0.0000 C 0 0 0 0 0 0 1.7900 -1.0000 0.0000 C 0 0 0 0 0 0 0.9300 -0.4800 0.0000 C 0 0 0 0 0 0 0.9300 0.5200 0.0000 O 0 0 0 0 0 0 0.0700 1.0100 0.0000 C 0 0 0 0 0 0 -0.8000 0.5000 0.0000 C 0 0 0 0 0 0 -1.6600 1.0000 0.0000 C 0 0 0 0 0 0 -2.5200 0.5000 0.0000 C 0 0 0 0 0 0 -2.5200 -0.5000 0.0000 C 0 0 0 0 0 0 -3.3800 -1.0100 0.0000 N 0 0 0 0 0 0 -4.2500 -0.5000 0.0000 C 0 0 0 0 0 0 -3.3800 -2.0000 0.0000 C 0 0 0 0 0 0 -1.6600 -1.0100 0.0000 C 0 0 0 0 0 0 -0.8000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0700 2.0000 0.0000 O 0 0 0 0 0 0 1.7700 -1.9900 0.0000 O 0 0 0 0 0 0 2.7700 0.5000 0.0000 S 0 0 0 0 0 0 3.7500 0.7000 0.0000 C 0 0 0 0 0 0 4.2500 -0.1800 0.0000 C 0 0 0 0 0 0 3.5700 -0.9100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 20 2 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 15 2 0 6 7 2 0 6 14 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 13 1 0 10 11 1 0 10 12 1 0 13 14 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (4232) ST093352 > (4232) C15H15NO3S > (4232) 289.355041503906 > (4232) > (4232) 53 > (4232) H > (4232) 10 > (4232) MyriaScreenII > (4232) http://myriascreen.com/ > (4232) c1(C(COC(c2ccc(cc2)N(C)C)=O)=O)sccc1 > (4232) 2-oxo-2-(2-thienyl)ethyl 4-(dimethylamino)benzoate > (4232) 4 > (4232) 4 > (4232) 4 > (4232) -4.36081457138062 > (4232) 3.49142456054688 > (4232) 3 > (4232) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.2600 0.0000 C 0 0 0 0 0 0 0.4400 0.2400 0.0000 C 0 0 0 0 0 0 1.3200 -0.2600 0.0000 C 0 0 0 0 0 0 1.3200 -1.2500 0.0000 C 0 0 0 0 0 0 2.1900 -1.7400 0.0000 C 0 0 0 0 0 0 3.0600 -1.2500 0.0000 C 0 0 0 0 0 0 3.0600 -0.2600 0.0000 C 0 0 0 0 0 0 2.1900 0.2400 0.0000 C 0 0 0 0 0 0 3.9300 -1.7400 0.0000 N 0 0 0 0 0 0 0.4400 -1.7400 0.0000 N 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7400 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2600 0.0000 C 0 0 0 0 0 0 -1.3000 0.2400 0.0000 C 0 0 0 0 0 0 -3.0400 0.2400 0.0000 O 0 0 0 0 0 0 -3.0400 1.2500 0.0000 C 0 0 0 0 0 0 -3.9300 1.7400 0.0000 C 0 0 0 0 0 0 0.4400 1.2300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 15 2 0 2 3 2 0 2 19 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 10 2 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 M END > (4233) ST093358 > (4233) C15H15N3O > (4233) 253.303726196289 > (4233) > (4233) 53 > (4233) A > (4233) 11 > (4233) MyriaScreenII > (4233) http://myriascreen.com/ > (4233) c12c(c3ccc(cc3nc1ccc(c2)OCC)N)N > (4233) 7-ethoxyacridine-3,9-diamine > (4233) 4 > (4233) 4 > (4233) 2 > (4233) -3.86631751060486 > (4233) 2.57211470603943 > (4233) 1 > (4233) 4 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 -0.2500 1.1900 0.0000 C 0 0 0 0 0 0 0.6100 0.6800 0.0000 C 0 0 0 0 0 0 0.6100 -0.3000 0.0000 C 0 0 0 0 0 0 -0.2500 -0.8100 0.0000 C 0 0 0 0 0 0 -1.1100 -0.3000 0.0000 C 0 0 0 0 0 0 -1.1100 0.6800 0.0000 C 0 0 0 0 0 0 -1.4300 0.8600 0.0000 O 0 0 0 0 0 0 -0.2500 -1.8000 0.0000 C 0 0 0 0 0 0 0.6100 -2.3100 0.0000 C 0 0 0 0 0 0 0.6100 -3.2900 0.0000 C 0 0 0 0 0 0 -0.2500 -3.8000 0.0000 C 0 0 0 0 0 0 -1.1100 -3.2900 0.0000 C 0 0 0 0 0 0 -1.1100 -2.3100 0.0000 C 0 0 0 0 0 0 1.5600 1.0500 0.0000 N 0 0 0 0 0 0 1.8500 1.9700 0.0000 C 0 0 0 0 0 0 1.2600 2.8200 0.0000 C 0 0 0 0 0 0 1.6900 3.7000 0.0000 C 0 0 0 0 0 0 2.6900 3.8000 0.0000 C 0 0 0 0 0 0 3.2800 2.9500 0.0000 C 0 0 0 0 0 0 2.8500 2.0700 0.0000 C 0 0 0 0 0 0 0.2700 2.8900 0.0000 N 0 0 0 0 0 0 -0.4100 2.1700 0.0000 C 0 0 0 0 0 0 -1.3500 2.4800 0.0000 C 0 0 0 0 0 0 -2.1000 1.8000 0.0000 C 0 0 0 0 0 0 -3.0600 2.1200 0.0000 C 0 0 0 0 0 0 -3.2700 3.1100 0.0000 C 0 0 0 0 0 0 -2.5200 3.7800 0.0000 C 0 0 0 0 0 0 -1.5500 3.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 28 2 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 M END > (4234) ST093359 > (4234) C25H22N2O > (4234) 366.462554931641 > (4234) > (4234) 53 > (4234) B > (4234) 11 > (4234) MyriaScreenII > (4234) http://myriascreen.com/ > (4234) C12=C(Nc3ccccc3NC1c1ccccc1)CC(CC2=O)c1ccccc1 > (4234) 3,11-diphenyl-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one > (4234) 3 > (4234) 4 > (4234) 0 > (4234) -5.33451461791992 > (4234) 5.47306156158447 > (4234) 1 > (4234) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.1400 0.2400 0.0000 C 0 0 0 0 0 0 -0.1700 0.4800 0.0000 O 0 0 0 0 0 0 0.5200 -0.2400 0.0000 C 0 0 0 0 0 0 1.4800 -0.0200 0.0000 C 0 0 0 0 0 0 2.3000 -0.6000 0.0000 O 0 0 0 0 0 0 3.0800 0.0200 0.0000 C 0 0 0 0 0 0 2.7600 0.9500 0.0000 N 0 0 0 0 0 0 1.7700 0.9500 0.0000 N 0 0 0 0 0 0 4.0700 -0.2200 0.0000 S 0 0 0 0 0 0 -1.4300 -0.7200 0.0000 C 0 0 0 0 0 0 -2.3600 -0.9800 0.0000 C 0 0 0 0 0 0 -3.0500 -0.2700 0.0000 C 0 0 0 0 0 0 -2.8200 0.6900 0.0000 C 0 0 0 0 0 0 -1.8600 0.9800 0.0000 C 0 0 0 0 0 0 -4.0700 -0.5100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 14 2 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 1 0 6 9 2 0 7 8 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 M END > (4235) ST093398 > (4235) C10H10N2O2S > (4235) 222.267684936523 > (4235) > (4235) 53 > (4235) C > (4235) 11 > (4235) MyriaScreenII > (4235) http://myriascreen.com/ > (4235) c1(OCc2oc(=S)[nH]n2)ccc(C)cc1 > (4235) 5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazoline-2-thione > (4235) 4 > (4235) 4 > (4235) 2 > (4235) -3.36772918701172 > (4235) 1.82084441184998 > (4235) 2 > (4235) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.4400 -2.0100 0.0000 C 0 0 0 0 0 0 -0.4300 -3.0300 0.0000 C 0 0 0 0 0 0 0.4300 -3.5300 0.0000 N 0 0 0 0 0 0 1.2800 -3.0200 0.0000 C 0 0 0 0 0 0 1.2800 -2.0100 0.0000 C 0 0 0 0 0 0 0.4100 -1.5000 0.0000 C 0 0 0 0 0 0 0.4100 -0.5000 0.0000 N 0 0 0 0 0 0 0.4100 0.5100 0.0000 C 0 0 0 0 0 0 1.2700 1.0200 0.0000 C 0 0 0 0 0 0 1.2600 2.0200 0.0000 C 0 0 0 0 0 0 2.1300 2.5300 0.0000 O 0 0 0 0 0 0 2.1200 3.5300 0.0000 C 0 0 0 0 0 0 2.1400 -3.5300 0.0000 C 0 0 0 0 0 0 -1.3000 -3.5300 0.0000 C 0 0 0 0 0 0 -2.1400 -3.0300 0.0000 C 0 0 0 0 0 0 -2.1400 -2.0100 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 17 2 0 2 3 1 0 2 14 2 0 3 4 2 0 4 5 1 0 4 13 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (4236) ST093401 > (4236) C14H18N2O > (4236) 230.309799194336 > (4236) HCl > (4236) 53 > (4236) D > (4236) 11 > (4236) MyriaScreenII > (4236) http://myriascreen.com/ > (4236) c12c(nc(C)cc1NCCCOC)cccc2 > (4236) (3-methoxypropyl)(2-methyl(4-quinolyl))amine > (4236) 3 > (4236) 4 > (4236) 4 > (4236) -3.95192980766296 > (4236) 2.72261238098145 > (4236) 1 > (4236) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 N 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 O 0 0 0 0 0 0 1.3000 1.5000 0.0000 O 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 M END > (4237) ST093417 > (4237) C6H5NO3 > (4237) 139.110641479492 > (4237) > (4237) 53 > (4237) E > (4237) 11 > (4237) MyriaScreenII > (4237) http://myriascreen.com/ > (4237) c1cc(c[nH]c1=O)C(O)=O > (4237) 6-oxohydropyridine-3-carboxylic acid > (4237) 4 > (4237) 4 > (4237) 2 > (4237) -2.12789702415466 > (4237) -0.468754440546036 > (4237) 3 > (4237) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 N 0 0 0 0 0 0 -0.8600 -1.0000 0.0000 O 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 N 0 0 0 0 0 0 2.5900 0.0100 0.0000 C 0 0 0 0 0 0 2.5900 1.0000 0.0000 O 0 0 0 0 0 0 3.4600 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > (4238) ST093426 > (4238) C9H12N2O2 > (4238) 180.206558227539 > (4238) > (4238) 53 > (4238) F > (4238) 11 > (4238) MyriaScreenII > (4238) http://myriascreen.com/ > (4238) c1ccc(OCCNC(=O)C)cn1 > (4238) N-(2-(3-pyridyloxy)ethyl)acetamide > (4238) 4 > (4238) 4 > (4238) 4 > (4238) -2.73964738845825 > (4238) 6.48282989859581E-02 > (4238) 2 > (4238) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -0.9300 -1.8700 0.0000 C 0 0 0 0 0 0 0.0700 -1.8700 0.0000 S 0 0 0 0 0 0 0.3800 -0.9200 0.0000 C 0 0 0 0 0 0 -0.4300 -0.3300 0.0000 C 0 0 0 0 0 0 -1.2400 -0.9200 0.0000 N 0 0 0 0 0 0 -0.4300 0.6700 0.0000 C 0 0 0 0 0 0 0.4300 1.1700 0.0000 C 0 0 0 0 0 0 1.3000 0.6800 0.0000 C 0 0 0 0 0 0 1.3000 -0.3200 0.0000 O 0 0 0 0 0 0 2.1700 -0.8200 0.0000 C 0 0 0 0 0 0 2.1700 1.1800 0.0000 O 0 0 0 0 0 0 -1.3000 1.1700 0.0000 C 0 0 0 0 0 0 -1.3000 2.1700 0.0000 O 0 0 0 0 0 0 -0.4400 2.6800 0.0000 C 0 0 0 0 0 0 -2.1700 0.6700 0.0000 O 0 0 0 0 0 0 -1.5200 -2.6800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 16 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 12 1 0 7 8 1 0 8 9 1 0 8 11 2 0 9 10 1 0 12 13 1 0 12 15 2 0 13 14 1 0 M END > (4239) ST093427 > (4239) C9H12N2O4S > (4239) 244.271362304688 > (4239) HCl > (4239) 53 > (4239) G > (4239) 11 > (4239) MyriaScreenII > (4239) http://myriascreen.com/ > (4239) c1(nc(cs1)C(CC(OC)=O)C(OC)=O)N > (4239) dimethyl 2-(2-amino-1,3-thiazol-4-yl)butane-1,4-dioate > (4239) 6 > (4239) 4 > (4239) 6 > (4239) -3.07127285003662 > (4239) 0.850540399551392 > (4239) 4 > (4239) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.0100 0.0000 C 0 0 0 0 0 0 -1.7300 -0.9900 0.0000 C 0 0 0 0 0 0 -0.8700 -1.4900 0.0000 C 0 0 0 0 0 0 -0.0100 -1.0000 0.0000 C 0 0 0 0 0 0 -0.0100 0.0100 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 F 0 0 0 0 0 0 0.8600 0.5100 0.0000 O 0 0 0 0 0 0 1.7300 0.0100 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 0.8600 -1.5000 0.0000 N 0 0 0 0 0 0 2.5900 -1.5000 0.0000 O 0 0 0 0 0 0 -2.5900 -1.4900 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 M END > (4240) ST093429 > (4240) C8H7FN2O2 > (4240) 182.154266357422 > (4240) HCl > (4240) 53 > (4240) H > (4240) 11 > (4240) MyriaScreenII > (4240) http://myriascreen.com/ > (4240) c1c(N)cc2NC(COc2c1F)=O > (4240) 6-amino-8-fluoro-2H,4H-benzo[e]1,4-oxazaperhydroin-3-one > (4240) 4 > (4240) 4 > (4240) 0 > (4240) -2.33989357948303 > (4240) -0.408706903457642 > (4240) 2 > (4240) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.0000 0.5100 0.0000 C 0 0 0 0 0 0 0.0000 -0.5500 0.0000 C 0 0 0 0 0 0 -0.9100 -1.0700 0.0000 C 0 0 0 0 0 0 -1.8200 -0.5500 0.0000 C 0 0 0 0 0 0 -1.8200 0.5000 0.0000 C 0 0 0 0 0 0 -0.9100 1.0300 0.0000 C 0 0 0 0 0 0 -0.9100 -1.6800 0.0000 N 0 0 0 0 0 0 0.0000 -2.2100 0.0000 O 0 0 0 0 0 0 -1.8200 -2.2100 0.0000 O 0 0 0 0 0 0 0.9100 -1.0700 0.0000 C 0 0 0 0 0 0 1.8200 -0.5500 0.0000 C 0 0 0 0 0 0 1.8200 0.5000 0.0000 C 0 0 0 0 0 0 0.9100 1.0300 0.0000 C 0 0 0 0 0 0 0.9100 1.6800 0.0000 N 0 0 0 0 0 0 1.8200 2.2100 0.0000 O 0 0 0 0 0 0 0.0000 2.2100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 1 0 7 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 M CHG 4 7 1 8 -1 14 1 15 -1 M END > (4241) S312363 > (4241) C10H16N2O4 > (4241) 228.248123168945 > (4241) > (4241) 54 > (4241) A > (4241) 2 > (4241) MyriaScreenII > (4241) http://myriascreen.com/ > (4241) C1C(C2C(CC1)C(CCC2)[N+]([O-])=O)[N+]([O-])=O > (4241) 2,7-dinitrobicyclo[4.4.0]decane > (4241) 6 > (4241) 4 > (4241) 0 > (4241) -3.75478219985962 > (4241) 2.95525050163269 > (4241) 4 > (4241) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -3.7700 0.0100 0.0000 O 0 0 0 0 0 0 -3.2900 -0.8300 0.0000 C 0 0 0 0 0 0 -2.3300 -0.8300 0.0000 C 0 0 0 0 0 0 -1.8500 0.0000 0.0000 N 0 0 0 0 0 0 -2.3300 0.8400 0.0000 C 0 0 0 0 0 0 -3.2900 0.8400 0.0000 C 0 0 0 0 0 0 -0.7200 0.0000 0.0000 C 0 0 0 0 0 0 -0.2400 0.8300 0.0000 S 0 0 0 0 0 0 0.7200 0.8300 0.0000 C 0 0 0 0 0 0 1.8500 0.0000 0.0000 N 0 0 0 0 0 0 2.3400 0.8400 0.0000 C 0 0 0 0 0 0 3.3000 0.8400 0.0000 C 0 0 0 0 0 0 3.7700 0.0000 0.0000 O 0 0 0 0 0 0 3.3000 -0.8400 0.0000 C 0 0 0 0 0 0 2.3400 -0.8400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (4242) S313726 > (4242) C10H20N2O2S > (4242) 232.347076416016 > (4242) > (4242) 54 > (4242) B > (4242) 2 > (4242) MyriaScreenII > (4242) http://myriascreen.com/ > (4242) O1CCN(CC1)CSCN1CCOCC1 > (4242) morpholin-4-yl(morpholin-4-ylmethylthio)methane > (4242) 4 > (4242) 4 > (4242) 2 > (4242) -3.16992616653442 > (4242) 0.302275270223618 > (4242) 2 > (4242) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.8300 -0.5700 0.0000 O 0 0 0 0 0 0 -1.8100 -0.5700 0.0000 S 0 0 0 0 0 0 -1.4300 -0.5700 0.0000 O 0 0 0 0 0 0 -1.8100 0.3900 0.0000 C 0 0 0 0 0 0 -0.9100 0.9100 0.0000 C 0 0 0 0 0 0 -0.9100 1.8700 0.0000 C 0 0 0 0 0 0 -0.0800 2.3500 0.0000 C 0 0 0 0 0 0 -0.0800 2.8900 0.0000 F 0 0 0 0 0 0 0.7600 1.8600 0.0000 C 0 0 0 0 0 0 0.7600 0.9100 0.0000 C 0 0 0 0 0 0 -0.0800 0.4200 0.0000 C 0 0 0 0 0 0 1.8100 0.3000 0.0000 C 0 0 0 0 0 0 1.8100 -0.5700 0.0000 S 0 0 0 0 0 0 1.4300 -0.5700 0.0000 O 0 0 0 0 0 0 2.8300 -0.5700 0.0000 O 0 0 0 0 0 0 1.8100 -2.0600 0.0000 C 0 0 0 0 0 0 1.1000 -2.0600 0.0000 C 0 0 0 0 0 0 0.6100 -1.2200 0.0000 C 0 0 0 0 0 0 -0.3600 -1.2200 0.0000 C 0 0 0 0 0 0 -0.8300 -2.0500 0.0000 C 0 0 0 0 0 0 -1.8100 -2.0500 0.0000 C 0 0 0 0 0 0 -0.3600 -2.8900 0.0000 C 0 0 0 0 0 0 0.6100 -2.8900 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 2 0 2 4 1 0 2 21 1 0 4 5 1 0 5 6 1 0 5 11 2 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 2 0 17 23 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 M END > (4243) S320633 > (4243) C16H15FO4S2 > (4243) 354.423095703125 > (4243) > (4243) 54 > (4243) C > (4243) 2 > (4243) MyriaScreenII > (4243) http://myriascreen.com/ > (4243) O=S1(Cc2cc(F)cc(c2)CS(=O)(Cc2ccc(C1)cc2)=O)=O > (4243) 7-fluoro-3,11-dithiatricyclo[11.2.2.1<5,9>]octadeca-1(15),5(18),6,8,13,16-hexa ene-3,3,11,11-tetraone > (4243) 4 > (4243) 4 > (4243) 0 > (4243) -3.81265950202942 > (4243) 0.862526655197144 > (4243) 4 > (4243) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.8300 1.1000 0.0000 N 0 0 0 0 0 0 -1.6800 0.6100 0.0000 C 0 0 0 0 0 0 -2.6100 1.1400 0.0000 C 0 0 0 0 0 0 -3.5400 0.6100 0.0000 C 0 0 0 0 0 0 -3.5400 -0.4600 0.0000 C 0 0 0 0 0 0 -2.6100 -0.9900 0.0000 C 0 0 0 0 0 0 -1.6800 -0.4600 0.0000 C 0 0 0 0 0 0 -0.6400 -1.0500 0.0000 N 0 0 0 0 0 0 0.5000 -0.8600 0.0000 C 0 0 0 0 0 0 0.9500 -0.0600 0.0000 C 0 0 0 0 0 0 0.4300 0.8400 0.0000 C 0 0 0 0 0 0 0.8300 1.5300 0.0000 C 0 0 0 0 0 0 0.8600 -1.4800 0.0000 C 0 0 0 0 0 0 3.5400 0.0400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 11 2 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 1 0 M END > (4244) S32825 > (4244) C11H13ClN2 > (4244) 208.690399169922 > (4244) > (4244) 54 > (4244) D > (4244) 2 > (4244) MyriaScreenII > (4244) http://myriascreen.com/ > (4244) N1=C(C=C(Nc2ccccc12)C)C.Cl > (4244) 2,4-dimethylbenzo[b]1,4-diazepine, chloride > (4244) 2 > (4244) 4 > (4244) 0 > (4244) -3.80056715011597 > (4244) 3.08838629722595 > (4244) 0 > (4244) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.5600 -0.2300 0.0000 C 0 0 0 0 0 0 -1.8800 -0.4100 0.0000 O 0 0 0 0 0 0 -0.8300 -0.6600 0.0000 C 0 0 0 0 0 0 -0.8300 -1.6700 0.0000 C 0 0 0 0 0 0 0.0400 -2.1700 0.0000 C 0 0 0 0 0 0 0.9200 -1.6700 0.0000 C 0 0 0 0 0 0 1.7000 -2.1200 0.0000 O 0 0 0 0 0 0 0.9200 -0.6600 0.0000 C 0 0 0 0 0 0 1.6500 -0.2300 0.0000 C 0 0 0 0 0 0 1.6500 0.1200 0.0000 O 0 0 0 0 0 0 2.7200 -0.2300 0.0000 C 0 0 0 0 0 0 0.0400 -0.1500 0.0000 C 0 0 0 0 0 0 0.0400 0.3200 0.0000 C 0 0 0 0 0 0 -0.8300 0.8200 0.0000 C 0 0 0 0 0 0 -0.8300 1.8300 0.0000 C 0 0 0 0 0 0 0.0400 2.3400 0.0000 C 0 0 0 0 0 0 0.9200 1.8300 0.0000 C 0 0 0 0 0 0 0.9200 0.8200 0.0000 C 0 0 0 0 0 0 -2.7200 -1.6700 0.0000 C 0 0 0 0 0 0 -1.2100 -2.3400 0.0000 O 0 0 0 0 0 0 -2.1000 0.7400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 21 1 0 3 4 1 0 3 12 1 0 4 5 1 0 4 19 1 0 4 20 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (4245) S33864 > (4245) C17H20O4 > (4245) 288.343414306641 > (4245) > (4245) 54 > (4245) E > (4245) 2 > (4245) MyriaScreenII > (4245) http://myriascreen.com/ > (4245) C(=O)(C1C(CC(=O)C(C(=O)C)C1c1ccccc1)(C)O)C > (4245) 1,3-diacetyl-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane > (4245) 4 > (4245) 4 > (4245) 3 > (4245) -3.37891983985901 > (4245) 0.328263729810715 > (4245) 4 > (4245) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 1 0 0 0 0 0999 V2000 -3.4700 -2.4000 0.0000 C 0 0 0 0 0 0 -3.4700 -3.3700 0.0000 O 0 0 0 0 0 0 -2.5300 -2.4000 0.0000 O 0 0 0 0 0 0 -1.7600 -1.9700 0.0000 C 0 0 0 0 0 0 -0.9300 -2.4300 0.0000 C 0 0 0 0 0 0 -0.1100 -1.9700 0.0000 C 0 0 1 0 0 0 -0.1100 -3.0900 0.0000 H 0 0 0 0 0 0 -0.1100 -1.0200 0.0000 C 0 0 0 0 0 0 0.7200 -0.5600 0.0000 C 0 0 0 0 0 0 1.5500 -1.0200 0.0000 C 0 0 0 0 0 0 1.5500 -1.9700 0.0000 C 0 0 0 0 0 0 0.7200 -2.4300 0.0000 C 0 0 0 0 0 0 2.3800 -0.5600 0.0000 C 0 0 0 0 0 0 2.3800 0.3900 0.0000 C 0 0 0 0 0 0 1.5500 0.8500 0.0000 C 0 0 0 0 0 0 0.7200 0.3900 0.0000 C 0 0 0 0 0 0 0.3100 0.6600 0.0000 O 0 0 0 0 0 0 3.3600 0.9400 0.0000 C 0 0 0 0 0 0 3.3600 2.1200 0.0000 C 0 0 0 0 0 0 3.3600 3.0900 0.0000 O 0 0 0 0 0 0 4.3100 2.1200 0.0000 C 0 0 0 0 0 0 4.4700 0.2900 0.0000 C 0 0 0 0 0 0 4.4700 -0.5600 0.0000 C 0 0 0 0 0 0 4.4400 1.5000 0.0000 O 0 0 0 0 0 0 2.3800 1.1900 0.0000 C 0 0 0 0 0 0 -0.9300 -0.5600 0.0000 C 0 0 0 0 0 0 -1.7600 -1.0200 0.0000 C 0 0 0 0 0 0 -0.1100 -0.3800 0.0000 C 0 0 0 0 0 0 -4.4700 -2.4300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 29 1 0 3 4 1 0 4 5 1 0 4 27 1 0 6 5 1 0 6 7 1 6 6 8 1 0 6 12 1 0 8 9 1 0 8 26 1 0 8 28 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 1 0 13 23 1 0 14 15 1 0 14 18 1 0 14 25 1 0 15 16 1 0 16 17 2 0 18 19 1 0 18 22 1 0 18 24 1 0 19 20 2 0 19 21 1 0 22 23 1 0 26 27 1 0 M END > (4246) S340375 > (4246) C23H34O5 > (4246) 390.519958496094 > (4246) > (4246) 54 > (4246) F > (4246) 2 > (4246) MyriaScreenII > (4246) http://myriascreen.com/ > (4246) C(OC1C[C@H]2C(C3C(CC2)C2C(CC3=O)(C(C(=O)C)(CC2)O)C)(CC1)C)(=O)C > (4246) (7S,14R)-14-acetyl-14-hydroxy-2,15-dimethyl-17-oxotetracyclo[8.7.0.0<2,7>.0<11 ,15>]heptadec-5-yl acetate > (4246) 5 > (4246) 4 > (4246) 3 > (4246) -5.14872121810913 > (4246) 4.64155244827271 > (4246) 5 > (4246) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.3000 -0.7300 0.0000 N 0 0 0 0 0 0 -1.2300 -0.1800 0.0000 C 0 0 0 0 0 0 -1.2300 0.8000 0.0000 C 0 0 0 0 0 0 0.6200 0.8000 0.0000 N 0 0 0 0 0 0 0.6200 -0.1800 0.0000 C 0 0 0 0 0 0 1.2800 -0.5600 0.0000 C 0 0 0 0 0 0 2.1400 -0.0700 0.0000 N 0 0 0 0 0 0 -2.0900 1.2700 0.0000 C 0 0 0 0 0 0 -2.9100 0.8000 0.0000 C 0 0 0 0 0 0 -2.9100 -0.1800 0.0000 C 0 0 0 0 0 0 -2.0900 -0.6600 0.0000 C 0 0 0 0 0 0 -3.7500 -0.6000 0.0000 C 0 0 0 0 0 0 -3.7800 1.2500 0.0000 C 0 0 0 0 0 0 3.7800 0.3200 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 2 0 9 10 1 0 9 13 1 0 10 11 2 0 10 12 1 0 M END > (4247) S341185 > (4247) C10H14ClN3 > (4247) 211.694076538086 > (4247) > (4247) 54 > (4247) G > (4247) 2 > (4247) MyriaScreenII > (4247) http://myriascreen.com/ > (4247) [nH]1c2c(nc1CN)cc(c(c2)C)C.Cl > (4247) (5,6-dimethylbenzimidazol-2-yl)methylamine, chloride > (4247) 3 > (4247) 4 > (4247) 0 > (4247) -3.6551685333252 > (4247) 2.87973976135254 > (4247) 0 > (4247) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -3.3400 -0.4700 0.0000 C 0 0 0 0 0 0 -3.3400 -1.4400 0.0000 C 0 0 0 0 0 0 -2.4900 -1.9300 0.0000 C 0 0 0 0 0 0 -1.6400 -1.4300 0.0000 C 0 0 0 0 0 0 -1.6500 -0.4700 0.0000 C 0 0 0 0 0 0 -2.5000 0.0200 0.0000 C 0 0 0 0 0 0 -2.5100 0.9100 0.0000 C 0 0 0 0 0 0 -1.6200 0.9600 0.0000 N 0 0 0 0 0 0 -0.5700 0.9200 0.0000 C 0 0 0 0 0 0 -0.0800 0.0800 0.0000 C 0 0 0 0 0 0 0.9000 0.0800 0.0000 C 0 0 0 0 0 0 1.3900 -0.7700 0.0000 C 0 0 0 0 0 0 2.3800 -0.7700 0.0000 C 0 0 0 0 0 0 3.3600 -0.7700 0.0000 C 0 0 0 0 0 0 2.3800 -1.7500 0.0000 C 0 0 0 0 0 0 2.3800 0.2100 0.0000 O 0 0 0 0 0 0 0.4800 1.9300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 17 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 M END > (4248) S341584 > (4248) C15H25NO > (4248) 235.369644165039 > (4248) > (4248) 54 > (4248) H > (4248) 2 > (4248) MyriaScreenII > (4248) http://myriascreen.com/ > (4248) c1ccccc1CNC(CCCC(C)(C)O)C > (4248) 2-methyl-6-[benzylamino]heptan-2-ol > (4248) 2 > (4248) 4 > (4248) 7 > (4248) -4.09270524978638 > (4248) 3.50209093093872 > (4248) 1 > (4248) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.1300 -0.0800 0.0000 N 0 0 0 0 0 0 0.3200 0.6900 0.0000 C 0 0 0 0 0 0 1.2200 0.6900 0.0000 C 0 0 0 0 0 0 1.6800 -0.0800 0.0000 C 0 0 0 0 0 0 2.4800 0.7100 0.0000 C 0 0 0 0 0 0 2.4800 1.6500 0.0000 O 0 0 0 0 0 0 3.3900 0.7100 0.0000 N 0 0 0 0 0 0 2.5000 -0.9000 0.0000 N 0 0 0 0 0 0 2.9700 -0.0800 0.0000 C 0 0 0 0 0 0 4.0900 -0.0800 0.0000 C 0 0 0 0 0 0 4.0900 -1.6500 0.0000 C 0 0 0 0 0 0 2.9300 -1.6500 0.0000 C 0 0 0 0 0 0 1.2200 -0.8600 0.0000 C 0 0 0 0 0 0 0.3200 -0.8600 0.0000 C 0 0 0 0 0 0 -1.3800 -0.5900 0.0000 C 0 0 0 0 0 0 -1.6800 -1.5800 0.0000 C 0 0 0 0 0 0 -2.5500 -1.3300 0.0000 C 0 0 0 0 0 0 -3.2000 -1.9600 0.0000 C 0 0 0 0 0 0 -2.9900 -2.8300 0.0000 C 0 0 0 0 0 0 -2.1200 -3.0800 0.0000 C 0 0 0 0 0 0 -1.4700 -2.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 15 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 1 0 4 13 1 0 5 6 2 0 5 7 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (4249) S341711 > (4249) C17H25N3O > (4249) 287.405120849609 > (4249) > (4249) 54 > (4249) A > (4249) 3 > (4249) MyriaScreenII > (4249) http://myriascreen.com/ > (4249) N1(CCC(C(=O)N)(N2CCCC2)CC1)Cc1ccccc1 > (4249) 1-benzyl-4-pyrrolidinylpiperidine-4-carboxamide > (4249) 4 > (4249) 4 > (4249) 1 > (4249) -3.88251638412476 > (4249) 2.0633385181427 > (4249) 1 > (4249) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -1.1000 -0.3400 0.0000 N 0 0 0 0 0 0 -0.6300 -1.1500 0.0000 C 0 0 0 0 0 0 0.3200 -1.1500 0.0000 C 0 0 0 0 0 0 0.7900 -0.3400 0.0000 N 0 0 0 0 0 0 0.3200 0.4800 0.0000 C 0 0 0 0 0 0 -0.6300 0.4800 0.0000 C 0 0 0 0 0 0 -1.3000 1.1500 0.0000 C 0 0 0 0 0 0 1.9100 -0.3400 0.0000 C 0 0 0 0 0 0 2.9600 0.1400 0.0000 C 0 0 0 0 0 0 3.9300 -0.4200 0.0000 C 0 0 0 0 0 0 2.9600 1.0900 0.0000 O 0 0 0 0 0 0 -2.2900 -0.3100 0.0000 C 0 0 0 0 0 0 -3.1100 0.1600 0.0000 C 0 0 0 0 0 0 -3.9300 -0.3100 0.0000 C 0 0 0 0 0 0 -3.1100 1.1100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 12 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 11 1 0 12 13 1 0 13 14 1 0 13 15 1 0 M END > (4250) S342300 > (4250) C11H24N2O2 > (4250) 216.323837280273 > (4250) > (4250) 54 > (4250) B > (4250) 3 > (4250) MyriaScreenII > (4250) http://myriascreen.com/ > (4250) C1N(CC(N(C1)CC(C)O)C)CC(C)O > (4250) 1-[4-(2-hydroxypropyl)-2-methylpiperazinyl]propan-2-ol > (4250) 4 > (4250) 4 > (4250) 6 > (4250) -2.7953987121582 > (4250) -0.438641101121902 > (4250) 2 > (4250) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -3.2600 0.0200 0.0000 N 0 0 0 0 0 0 -3.6400 0.6800 0.0000 C 0 0 0 0 0 0 -4.5900 0.6800 0.0000 C 0 0 0 0 0 0 -4.5900 -0.6600 0.0000 C 0 0 0 0 0 0 -3.6600 -0.6600 0.0000 C 0 0 0 0 0 0 -2.4200 0.0200 0.0000 C 0 0 0 0 0 0 -1.5900 0.6700 0.0000 C 0 0 0 0 0 0 -0.4800 0.0200 0.0000 C 0 0 0 0 0 0 0.3400 0.5100 0.0000 C 0 0 0 0 0 0 1.1600 0.0400 0.0000 C 0 0 0 0 0 0 1.9800 0.5300 0.0000 C 0 0 0 0 0 0 3.2100 0.0200 0.0000 N 0 0 0 0 0 0 3.5800 0.6500 0.0000 C 0 0 0 0 0 0 4.5900 0.6500 0.0000 C 0 0 0 0 0 0 4.5900 -0.6800 0.0000 C 0 0 0 0 0 0 3.6200 -0.6800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 7 1 0 7 8 3 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (4251) S342416 > (4251) C14H24N2 > (4251) 220.358047485352 > (4251) > (4251) 54 > (4251) C > (4251) 3 > (4251) MyriaScreenII > (4251) http://myriascreen.com/ > (4251) N1(CCCC1)CC#CCCCN1CCCC1 > (4251) (6-pyrrolidinylhex-2-ynyl)pyrrolidine > (4251) 2 > (4251) 4 > (4251) 2 > (4251) -4.02374267578125 > (4251) 2.99670934677124 > (4251) 0 > (4251) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -1.8900 -0.0600 0.0000 C 0 0 0 0 0 0 -1.8900 0.6900 0.0000 O 0 0 0 0 0 0 -3.3800 -0.0600 0.0000 C 0 0 0 0 0 0 -0.8200 -0.6300 0.0000 C 0 0 0 0 0 0 0.5000 -0.0600 0.0000 C 0 0 0 0 0 0 0.5000 0.6900 0.0000 O 0 0 0 0 0 0 1.3500 -0.0600 0.0000 N 0 0 0 0 0 0 1.9900 -0.0600 0.0000 C 0 0 0 0 0 0 2.3600 -0.6900 0.0000 C 0 0 0 0 0 0 3.3800 -0.6900 0.0000 C 0 0 0 0 0 0 3.3800 0.6300 0.0000 C 0 0 0 0 0 0 2.4100 0.6300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (4252) S345113 > (4252) C9H15NO2 > (4252) 169.2236328125 > (4252) > (4252) 54 > (4252) D > (4252) 3 > (4252) MyriaScreenII > (4252) http://myriascreen.com/ > (4252) C(=O)(C)CC(=O)NC1CCCC1 > (4252) N-cyclopentyl-3-oxobutanamide > (4252) 3 > (4252) 4 > (4252) 3 > (4252) -2.91216516494751 > (4252) 0.815710663795471 > (4252) 2 > (4252) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.5000 0.0000 O 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 O 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 2 0 8 10 1 0 13 14 2 0 13 15 1 0 M END > (4253) S345393 > (4253) C12H17NO2 > (4253) 207.272521972656 > (4253) > (4253) 54 > (4253) E > (4253) 3 > (4253) MyriaScreenII > (4253) http://myriascreen.com/ > (4253) C1(=C(NC(=C(C1C)C(=O)C)C)C)C(=O)C > (4253) 3,5-diacetyl-2,4,6-trimethyl-1,4-dihydropyridine > (4253) 3 > (4253) 4 > (4253) 2 > (4253) -3.12597298622131 > (4253) 0.714693963527679 > (4253) 2 > (4253) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -1.7000 -1.0700 0.0000 N 0 0 0 0 0 0 -2.6100 -0.5400 0.0000 C 0 0 0 0 0 0 -2.6100 0.5000 0.0000 C 0 0 0 0 0 0 -1.7000 1.0300 0.0000 C 0 0 0 0 0 0 -0.8000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8000 -0.5400 0.0000 C 0 0 0 0 0 0 -0.1300 -0.9400 0.0000 C 0 0 0 0 0 0 0.7900 -0.4300 0.0000 N 0 0 0 0 0 0 1.6900 -0.9700 0.0000 C 0 0 0 0 0 0 2.6100 -0.4600 0.0000 C 0 0 0 0 0 0 0.8000 0.5500 0.0000 C 0 0 0 0 0 0 1.7100 1.0700 0.0000 C 0 0 0 0 0 0 -0.1300 0.8900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 13 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 1 0 M END > (4254) S345954 > (4254) C10H16N2O > (4254) 180.249923706055 > (4254) > (4254) 54 > (4254) F > (4254) 3 > (4254) MyriaScreenII > (4254) http://myriascreen.com/ > (4254) n1cccc(c1CN(CC)CC)O > (4254) 2-[(diethylamino)methyl]pyridin-3-ol > (4254) 3 > (4254) 4 > (4254) 4 > (4254) -3.11855959892273 > (4254) 1.30916237831116 > (4254) 1 > (4254) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.9000 -0.9200 0.0000 N 0 0 0 0 0 0 0.0100 -0.4000 0.0000 C 0 0 0 0 0 0 0.0100 0.6600 0.0000 C 0 0 0 0 0 0 0.9000 1.1800 0.0000 N 0 0 0 0 0 0 2.0500 0.9800 0.0000 C 0 0 0 0 0 0 2.8200 1.4200 0.0000 O 0 0 0 0 0 0 2.5600 0.0900 0.0000 C 0 0 0 0 0 0 2.0700 -0.7400 0.0000 C 0 0 0 0 0 0 2.6000 -1.6700 0.0000 C 0 0 0 0 0 0 -0.9200 1.1800 0.0000 C 0 0 0 0 0 0 -1.8100 0.6600 0.0000 C 0 0 0 0 0 0 -1.8100 -0.4000 0.0000 C 0 0 0 0 0 0 -0.9200 -0.9200 0.0000 C 0 0 0 0 0 0 -2.7900 -0.9800 0.0000 C 0 0 0 0 0 0 -2.8200 1.2900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 1 0 2 3 2 0 2 13 1 0 3 4 1 0 3 10 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 10 11 2 0 11 12 1 0 11 15 1 0 12 13 2 0 12 14 1 0 M END > (4255) S346284 > (4255) C12H16N2O > (4255) 204.271926879883 > (4255) > (4255) 54 > (4255) G > (4255) 3 > (4255) MyriaScreenII > (4255) http://myriascreen.com/ > (4255) N1c2c(NC(=O)CC1C)cc(c(c2)C)C > (4255) 4,7,8-trimethyl-3H,4H-benzo[b]1,4-diazepin-2-one > (4255) 3 > (4255) 4 > (4255) 0 > (4255) -3.47772574424744 > (4255) 2.33277893066406 > (4255) 1 > (4255) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -0.7900 -1.1800 0.0000 N 0 0 0 0 0 0 0.0700 -0.6600 0.0000 C 0 0 0 0 0 0 1.0000 -1.2100 0.0000 N 0 0 0 0 0 0 1.9200 -0.6600 0.0000 N 0 0 0 0 0 0 1.9200 0.3300 0.0000 C 0 0 0 0 0 0 0.0700 0.3300 0.0000 C 0 0 0 0 0 0 -0.7900 0.8000 0.0000 C 0 0 0 0 0 0 -1.6400 0.3300 0.0000 C 0 0 0 0 0 0 -1.6400 -0.6600 0.0000 C 0 0 0 0 0 0 -2.4900 -1.1300 0.0000 C 0 0 0 0 0 0 -0.7900 1.6500 0.0000 O 0 0 0 0 0 0 2.4900 0.9000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 2 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 M END > (4256) S346349 > (4256) C7H7N3O2 > (4256) 165.151596069336 > (4256) > (4256) 54 > (4256) H > (4256) 3 > (4256) MyriaScreenII > (4256) http://myriascreen.com/ > (4256) n1c(cc(c2c1[nH]nc2O)O)C > (4256) 6-methylpyrazolo[5,4-b]pyridine-3,4-diol > (4256) 5 > (4256) 4 > (4256) 2 > (4256) -2.33880591392517 > (4256) 0.104462683200836 > (4256) 2 > (4256) 3 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.5100 -0.8400 0.0000 N 0 0 0 0 0 0 -0.4300 -0.2900 0.0000 C 0 0 0 0 0 0 -0.4300 0.7000 0.0000 C 0 0 0 0 0 0 1.4300 0.7000 0.0000 N 0 0 0 0 0 0 1.4300 -0.2900 0.0000 C 0 0 0 0 0 0 2.1000 -0.6700 0.0000 C 0 0 0 0 0 0 2.9600 -0.1800 0.0000 C 0 0 0 0 0 0 -1.2900 1.1800 0.0000 C 0 0 0 0 0 0 -2.1200 0.7000 0.0000 C 0 0 0 0 0 0 -2.1200 -0.2900 0.0000 C 0 0 0 0 0 0 -1.2900 -0.7700 0.0000 C 0 0 0 0 0 0 -2.8900 -0.7600 0.0000 C 0 0 0 0 0 0 -2.9600 1.2800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 2 0 9 10 1 0 9 13 1 0 10 11 2 0 10 12 1 0 M END > (4257) S346993 > (4257) C11H14N2 > (4257) 174.245635986328 > (4257) > (4257) 54 > (4257) A > (4257) 4 > (4257) MyriaScreenII > (4257) http://myriascreen.com/ > (4257) [nH]1c2c(nc1CC)cc(c(c2)C)C > (4257) 2-ethyl-5,6-dimethylbenzimidazole > (4257) 2 > (4257) 4 > (4257) 0 > (4257) -4.05717420578003 > (4257) 4.19720983505249 > (4257) 0 > (4257) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -0.8100 -1.0700 0.0000 N 0 0 0 0 0 0 0.0700 -0.5500 0.0000 C 0 0 0 0 0 0 1.0200 -1.1100 0.0000 N 0 0 0 0 0 0 1.9500 -0.5500 0.0000 N 0 0 0 0 0 0 1.9500 0.4600 0.0000 C 0 0 0 0 0 0 0.0700 0.4600 0.0000 C 0 0 0 0 0 0 -0.8100 0.9400 0.0000 C 0 0 0 0 0 0 -1.6700 0.4600 0.0000 C 0 0 0 0 0 0 -1.6700 -0.5500 0.0000 C 0 0 0 0 0 0 -2.5300 -1.0600 0.0000 C 0 0 0 0 0 0 -0.8100 1.5600 0.0000 C 0 0 0 0 0 0 2.5300 1.0400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 2 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 M END > (4258) S347078 > (4258) C8H9N3O > (4258) 163.179077148438 > (4258) > (4258) 54 > (4258) B > (4258) 4 > (4258) MyriaScreenII > (4258) http://myriascreen.com/ > (4258) n1c(cc(c2c1[nH]nc2O)C)C > (4258) 4,6-dimethylpyrazolo[5,4-b]pyridin-3-ol > (4258) 4 > (4258) 4 > (4258) 1 > (4258) -2.85325646400452 > (4258) 1.21375095844269 > (4258) 1 > (4258) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -5.4200 0.0100 0.0000 O 0 0 0 0 0 0 -4.9800 0.7700 0.0000 C 0 0 0 0 0 0 -4.0900 0.7700 0.0000 C 0 0 0 0 0 0 -3.6400 0.0000 0.0000 N 0 0 0 0 0 0 -4.0900 -0.7600 0.0000 C 0 0 0 0 0 0 -4.9800 -0.7600 0.0000 C 0 0 0 0 0 0 -2.7400 0.6000 0.0000 C 0 0 0 0 0 0 -1.8300 0.0200 0.0000 C 0 0 0 0 0 0 -0.6600 0.6300 0.0000 C 0 0 0 0 0 0 0.3500 0.0000 0.0000 C 0 0 0 0 0 0 1.5500 0.6500 0.0000 C 0 0 0 0 0 0 2.5200 -0.0100 0.0000 C 0 0 0 0 0 0 3.6400 0.0000 0.0000 N 0 0 0 0 0 0 4.0800 0.7700 0.0000 C 0 0 0 0 0 0 4.9700 0.7700 0.0000 C 0 0 0 0 0 0 5.4200 0.0000 0.0000 O 0 0 0 0 0 0 4.9700 -0.7700 0.0000 C 0 0 0 0 0 0 4.0800 -0.7700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 3 0 9 10 1 0 10 11 3 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (4259) S347442 > (4259) C14H20N2O2 > (4259) 248.325073242188 > (4259) > (4259) 54 > (4259) C > (4259) 4 > (4259) MyriaScreenII > (4259) http://myriascreen.com/ > (4259) O1CCN(CC1)CC#CC#CCN1CCOCC1 > (4259) 4-(6-morpholin-4-ylhexa-2,4-diynyl)morpholine > (4259) 4 > (4259) 4 > (4259) 0 > (4259) -3.1834442615509 > (4259) 2.48990375548601E-02 > (4259) 2 > (4259) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -2.2400 -1.1400 0.0000 S 0 0 0 0 0 0 -1.3800 -0.6300 0.0000 C 0 0 0 0 0 0 -1.3800 0.3700 0.0000 S 0 0 0 0 0 0 -2.2400 0.8700 0.0000 C 0 0 0 0 0 0 -3.1100 0.3700 0.0000 C 0 0 0 0 0 0 -3.1100 -0.6300 0.0000 C 0 0 0 0 0 0 -0.7300 -1.0100 0.0000 C 0 0 0 0 0 0 0.1400 -0.5100 0.0000 C 0 0 0 0 0 0 1.3700 -0.3600 0.0000 C 0 0 0 0 0 0 1.3700 0.6300 0.0000 S 0 0 0 0 0 0 2.2300 1.1400 0.0000 C 0 0 0 0 0 0 3.1100 0.6300 0.0000 C 0 0 0 0 0 0 3.1100 -0.3600 0.0000 C 0 0 0 0 0 0 2.2300 -0.8700 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (4260) S34771 > (4260) C10H18S4 > (4260) 266.516906738281 > (4260) > (4260) 54 > (4260) D > (4260) 4 > (4260) MyriaScreenII > (4260) http://myriascreen.com/ > (4260) S1C(SCCC1)CCC1SCCCS1 > (4260) 2-(2-(1,3-dithian-2-yl)ethyl)-1,3-dithiane > (4260) 0 > (4260) 4 > (4260) 3 > (4260) -4.90458202362061 > (4260) 5.65820646286011 > (4260) 0 > (4260) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -1.2500 1.1900 0.0000 O 0 0 0 0 0 0 -0.4900 0.7000 0.0000 C 0 0 0 0 0 0 1.1300 0.7000 0.0000 N 0 0 0 0 0 0 1.1300 -0.0700 0.0000 C 0 0 0 0 0 0 0.2900 -0.5600 0.0000 N 0 0 0 0 0 0 -0.4900 -0.1100 0.0000 C 0 0 0 0 0 0 -1.5500 -0.5600 0.0000 C 0 0 0 0 0 0 -2.1400 -1.1800 0.0000 C 0 0 0 0 0 0 -2.3700 -2.0500 0.0000 C 0 0 0 0 0 0 -2.7800 -0.5500 0.0000 C 0 0 0 0 0 0 -1.4100 0.4800 0.0000 C 0 0 0 0 0 0 0.2900 -1.3100 0.0000 C 0 0 0 0 0 0 1.5400 -1.3100 0.0000 C 0 0 0 0 0 0 1.8200 -0.3800 0.0000 O 0 0 0 0 0 0 1.8700 1.4400 0.0000 C 0 0 0 0 0 0 1.8700 2.7600 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 6 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 14 2 0 5 6 1 0 5 12 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 8 10 1 0 12 13 2 0 15 16 2 0 M END > (4261) S347914 > (4261) C12H18N2O2 > (4261) 222.287200927734 > (4261) > (4261) 54 > (4261) E > (4261) 4 > (4261) MyriaScreenII > (4261) http://myriascreen.com/ > (4261) O=C1N(C(N(C1(CC(C)C)C)C=C)=O)C=C > (4261) 5-methyl-5-(2-methylpropyl)-1,3-divinyl-1,3-diazolidine-2,4-dione > (4261) 4 > (4261) 4 > (4261) 2 > (4261) -3.98614001274109 > (4261) 3.02640652656555 > (4261) 2 > (4261) 0 $$$$ 12131116032D http://www.chemnavigator.com 34 36 0 0 0 0 0 0 0 0999 V2000 -2.2000 0.0000 0.0000 O 0 0 0 0 0 0 -2.6200 -0.7200 0.0000 C 0 0 0 0 0 0 -3.7500 -0.7200 0.0000 C 0 0 0 0 0 0 -3.7500 0.7200 0.0000 C 0 0 0 0 0 0 -2.6200 0.7200 0.0000 C 0 0 0 0 0 0 -2.1600 1.5400 0.0000 C 0 0 0 0 0 0 -1.0700 1.5400 0.0000 C 0 0 0 0 0 0 -0.7400 0.9600 0.0000 O 0 0 0 0 0 0 -0.6000 2.3700 0.0000 C 0 0 0 0 0 0 0.5800 2.3700 0.0000 C 0 0 0 0 0 0 1.0600 1.5400 0.0000 C 0 0 0 0 0 0 0.7300 0.9600 0.0000 O 0 0 0 0 0 0 2.1200 1.5400 0.0000 C 0 0 0 0 0 0 2.6000 0.7000 0.0000 C 0 0 0 0 0 0 2.1900 0.0000 0.0000 O 0 0 0 0 0 0 2.6000 -0.7000 0.0000 C 0 0 0 0 0 0 3.7500 -0.7000 0.0000 C 0 0 0 0 0 0 3.7500 0.7000 0.0000 C 0 0 0 0 0 0 2.1200 -1.5400 0.0000 C 0 0 0 0 0 0 1.0600 -1.5400 0.0000 C 0 0 0 0 0 0 0.7400 -0.9800 0.0000 O 0 0 0 0 0 0 0.6000 -2.3500 0.0000 C 0 0 0 0 0 0 -0.6500 -2.3500 0.0000 C 0 0 0 0 0 0 -1.1100 -1.5400 0.0000 C 0 0 0 0 0 0 -0.7700 -0.9500 0.0000 O 0 0 0 0 0 0 -2.1600 -1.5400 0.0000 C 0 0 0 0 0 0 -2.8900 -2.2700 0.0000 C 0 0 0 0 0 0 -1.6200 -2.4700 0.0000 C 0 0 0 0 0 0 2.1200 -2.5800 0.0000 C 0 0 0 0 0 0 2.8600 -2.2700 0.0000 C 0 0 0 0 0 0 2.1200 2.5800 0.0000 C 0 0 0 0 0 0 3.0200 2.0600 0.0000 C 0 0 0 0 0 0 -3.0600 2.0600 0.0000 C 0 0 0 0 0 0 -2.1600 2.5800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 26 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 33 1 0 6 34 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 31 1 0 13 32 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 19 20 1 0 19 29 1 0 19 30 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 26 28 1 0 M END > (4262) S34844 > (4262) C28H32O6 > (4262) 464.558471679688 > (4262) > (4262) 54 > (4262) F > (4262) 4 > (4262) MyriaScreenII > (4262) http://myriascreen.com/ > (4262) o1c2ccc1C(C(=O)C=CC(=O)C(c1oc(cc1)C(C(=O)C=CC(=O)C2(C)C)(C)C)(C)C)(C)C > (4262) 2,2,7,7,12,12,17,17-octamethyl-21,22-dioxatricyclo[16.2.1.1<8,11>]docosa-1(20) ,4,8,10,14,18-hexaene-3,6,13,16-tetraone > (4262) 6 > (4262) 4 > (4262) 0 > (4262) -5.93755578994751 > (4262) 5.67443418502808 > (4262) 6 > (4262) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8300 -0.8100 0.0000 N 0 0 0 0 0 0 -1.7400 -0.2900 0.0000 C 0 0 0 0 0 0 -1.7400 0.7600 0.0000 C 0 0 0 0 0 0 -2.6600 1.2900 0.0000 C 0 0 0 0 0 0 -3.5700 0.7600 0.0000 C 0 0 0 0 0 0 -3.5700 -0.2900 0.0000 C 0 0 0 0 0 0 -2.6600 -0.8100 0.0000 C 0 0 0 0 0 0 -2.6600 -1.4200 0.0000 O 0 0 0 0 0 0 -1.7400 -1.9500 0.0000 C 0 0 0 0 0 0 -0.8300 1.2900 0.0000 C 0 0 0 0 0 0 0.0800 0.7600 0.0000 C 0 0 0 0 0 0 0.0800 -0.2900 0.0000 C 0 0 0 0 0 0 0.8300 -0.7200 0.0000 C 0 0 0 0 0 0 0.8300 0.2600 0.0000 O 0 0 0 0 0 0 1.9800 -0.7200 0.0000 O 0 0 0 0 0 0 2.5100 0.2000 0.0000 C 0 0 0 0 0 0 3.5700 0.2000 0.0000 C 0 0 0 0 0 0 -0.8300 1.9500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 2 0 2 3 2 0 2 7 1 0 3 4 1 0 3 10 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 10 11 2 0 10 18 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 M END > (4263) S349208 > (4263) C13H13NO4 > (4263) 247.250564575195 > (4263) > (4263) 54 > (4263) G > (4263) 4 > (4263) MyriaScreenII > (4263) http://myriascreen.com/ > (4263) n1c(C(=O)OCC)cc(c2c1c(ccc2)OC)O > (4263) ethyl 4-hydroxy-8-methoxyquinoline-2-carboxylate > (4263) 5 > (4263) 4 > (4263) 5 > (4263) -3.6076602935791 > (4263) 2.12785220146179 > (4263) 4 > (4263) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.5600 0.0100 0.0000 C 0 0 0 0 0 0 0.5400 0.0100 0.0000 C 0 0 0 0 0 0 1.4500 0.0100 0.0000 C 0 0 0 0 0 0 1.9900 0.9000 0.0000 C 0 0 0 0 0 0 3.0300 0.9000 0.0000 C 0 0 0 0 0 0 3.5300 0.0100 0.0000 C 0 0 0 0 0 0 3.0300 -0.9000 0.0000 C 0 0 0 0 0 0 1.9900 -0.9000 0.0000 C 0 0 0 0 0 0 1.0800 -0.7000 0.0000 O 0 0 0 0 0 0 -1.4600 0.0100 0.0000 C 0 0 0 0 0 0 -1.9900 0.9100 0.0000 C 0 0 0 0 0 0 -3.0300 0.9100 0.0000 C 0 0 0 0 0 0 -3.5300 0.0100 0.0000 C 0 0 0 0 0 0 -3.0300 -0.8900 0.0000 C 0 0 0 0 0 0 -1.9900 -0.8900 0.0000 C 0 0 0 0 0 0 -1.0600 0.7500 0.0000 O 0 0 0 0 0 0 1 2 3 0 1 10 1 0 2 3 1 0 3 4 1 0 3 8 1 0 3 9 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 1 0 10 15 1 0 10 16 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (4264) S349682 > (4264) C14H22O2 > (4264) 222.327484130859 > (4264) > (4264) 54 > (4264) H > (4264) 4 > (4264) MyriaScreenII > (4264) http://myriascreen.com/ > (4264) C(C1(CCCCC1)O)#CC1(CCCCC1)O > (4264) 1-[2-(hydroxycyclohexyl)ethynyl]cyclohexan-1-ol > (4264) 2 > (4264) 4 > (4264) 2 > (4264) -3.91634464263916 > (4264) 3.45956325531006 > (4264) 2 > (4264) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 0.3400 1.0000 0.0000 C 0 0 0 0 0 0 0.3400 1.8500 0.0000 O 0 0 0 0 0 0 0.3400 0.1600 0.0000 N 0 0 0 0 0 0 0.9900 -1.0500 0.0000 C 0 0 0 0 0 0 2.3700 -1.0500 0.0000 C 0 0 0 0 0 0 2.3700 -0.1800 0.0000 O 0 0 0 0 0 0 3.3700 -1.0500 0.0000 O 0 0 0 0 0 0 0.2500 -1.5800 0.0000 C 0 0 0 0 0 0 -0.6600 -1.0500 0.0000 C 0 0 0 0 0 0 -1.1200 -1.8500 0.0000 C 0 0 0 0 0 0 -2.0400 -1.8500 0.0000 C 0 0 0 0 0 0 -2.5000 -1.0400 0.0000 C 0 0 0 0 0 0 -2.0400 -0.2500 0.0000 C 0 0 0 0 0 0 -1.1200 -0.2500 0.0000 C 0 0 0 0 0 0 -3.3700 -1.0400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 M END > (4265) S350079 > (4265) C10H11NO4 > (4265) 209.201675415039 > (4265) > (4265) 54 > (4265) A > (4265) 5 > (4265) MyriaScreenII > (4265) http://myriascreen.com/ > (4265) C(=O)N[C@@H](C(=O)O)Cc1ccc(cc1)O > (4265) (2S)-2-carbonylamino-3-(4-hydroxyphenyl)propanoic acid > (4265) 5 > (4265) 4 > (4265) 4 > (4265) -2.63013553619385 > (4265) 0.44336724281311 > (4265) 4 > (4265) 3 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.8100 -0.6600 0.0000 N 0 0 0 0 0 0 -0.9000 -0.1400 0.0000 C 0 0 0 0 0 0 -0.9000 0.9200 0.0000 C 0 0 0 0 0 0 -1.8100 1.4400 0.0000 C 0 0 0 0 0 0 -2.7200 0.9200 0.0000 C 0 0 0 0 0 0 -2.7200 -0.1400 0.0000 C 0 0 0 0 0 0 -0.2200 1.3100 0.0000 O 0 0 0 0 0 0 -0.2200 -0.5300 0.0000 C 0 0 0 0 0 0 0.6200 -0.5300 0.0000 N 0 0 0 0 0 0 1.1500 0.3700 0.0000 C 0 0 0 0 0 0 2.1900 0.3700 0.0000 C 0 0 0 0 0 0 2.7200 -0.5400 0.0000 O 0 0 0 0 0 0 2.1900 -1.4400 0.0000 C 0 0 0 0 0 0 1.1500 -1.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 8 1 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (4266) S351059 > (4266) C10H14N2O2 > (4266) 194.233444213867 > (4266) > (4266) 54 > (4266) B > (4266) 5 > (4266) MyriaScreenII > (4266) http://myriascreen.com/ > (4266) n1cccc(c1CN1CCOCC1)O > (4266) 2-(morpholin-4-ylmethyl)pyridin-3-ol > (4266) 4 > (4266) 4 > (4266) 2 > (4266) -2.71068835258484 > (4266) -0.112574592232704 > (4266) 2 > (4266) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.9100 -0.5200 0.0000 N 0 0 0 0 0 0 -1.0300 -0.0200 0.0000 C 0 0 0 0 0 0 -1.0300 1.0000 0.0000 C 0 0 0 0 0 0 -1.9100 1.5100 0.0000 C 0 0 0 0 0 0 -2.7900 1.0000 0.0000 C 0 0 0 0 0 0 -2.7900 -0.0200 0.0000 C 0 0 0 0 0 0 -0.3800 1.3800 0.0000 O 0 0 0 0 0 0 -0.4100 -0.6300 0.0000 C 0 0 0 0 0 0 0.7600 -0.6300 0.0000 N 0 0 0 0 0 0 1.2700 0.2400 0.0000 C 0 0 0 0 0 0 2.2900 0.2400 0.0000 C 0 0 0 0 0 0 2.7900 -0.6300 0.0000 C 0 0 0 0 0 0 2.2900 -1.5100 0.0000 C 0 0 0 0 0 0 1.2700 -1.5100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 8 1 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (4267) S351253 > (4267) C11H16N2O > (4267) 192.260925292969 > (4267) > (4267) 54 > (4267) C > (4267) 5 > (4267) MyriaScreenII > (4267) http://myriascreen.com/ > (4267) n1cccc(c1CN1CCCCC1)O > (4267) 2-(piperidylmethyl)pyridin-3-ol > (4267) 3 > (4267) 4 > (4267) 2 > (4267) -3.25209403038025 > (4267) 1.59654128551483 > (4267) 1 > (4267) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 17 0 0 1 0 0 0 0 0999 V2000 -1.4400 0.7700 0.0000 O 0 0 0 0 0 0 -1.4400 -0.2000 0.0000 C 0 0 0 0 0 0 -2.7900 -0.2000 0.0000 C 0 0 1 0 0 0 -2.3300 0.9800 0.0000 H 0 0 0 0 0 0 -3.3200 0.9300 0.0000 N 0 0 0 0 0 0 -3.6300 -0.6600 0.0000 C 0 0 0 0 0 0 -4.5500 -0.1700 0.0000 C 0 0 0 0 0 0 -5.4600 -0.1700 0.0000 C 0 0 0 0 0 0 -4.5500 0.6700 0.0000 C 0 0 0 0 0 0 -0.4700 -0.2000 0.0000 O 0 0 0 0 0 0 0.5400 0.1800 0.0000 C 0 0 0 0 0 0 1.3800 -0.2000 0.0000 C 0 0 0 0 0 0 1.8400 0.5900 0.0000 C 0 0 0 0 0 0 2.7500 0.5900 0.0000 C 0 0 0 0 0 0 3.2000 -0.2000 0.0000 C 0 0 0 0 0 0 2.7500 -0.9800 0.0000 C 0 0 0 0 0 0 1.8400 -0.9800 0.0000 C 0 0 0 0 0 0 5.4600 -0.2000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 3 2 1 0 2 10 1 0 3 4 1 1 3 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (4268) S351903 > (4268) C13H20ClNO2 > (4268) 257.760040283203 > (4268) > (4268) 54 > (4268) D > (4268) 5 > (4268) MyriaScreenII > (4268) http://myriascreen.com/ > (4268) O=C([C@@H](N)CC(C)C)OCc1ccccc1.Cl > (4268) phenylmethyl (2S)-2-amino-4-methylpentanoate, chloride > (4268) 3 > (4268) 4 > (4268) 5 > (4268) -4.07503747940063 > (4268) 3.37773084640503 > (4268) 2 > (4268) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.3600 0.2700 0.0000 C 0 0 0 0 0 0 0.7000 0.2700 0.0000 C 0 0 0 0 0 0 0.7000 1.1700 0.0000 O 0 0 0 0 0 0 1.7300 0.2700 0.0000 O 0 0 0 0 0 0 2.2400 1.1600 0.0000 C 0 0 0 0 0 0 3.2700 1.1600 0.0000 C 0 0 0 0 0 0 -1.2200 0.2700 0.0000 C 0 0 0 0 0 0 -1.7400 1.1700 0.0000 C 0 0 0 0 0 0 -2.7600 1.1700 0.0000 C 0 0 0 0 0 0 -3.2700 0.2800 0.0000 C 0 0 0 0 0 0 -2.7600 -0.6100 0.0000 C 0 0 0 0 0 0 -1.7400 -0.6100 0.0000 C 0 0 0 0 0 0 -0.3600 -0.6500 0.0000 C 0 0 0 0 0 0 0.5300 -1.1700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 13 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 3 0 M END > (4269) S352284 > (4269) C11H15NO2 > (4269) 193.245635986328 > (4269) > (4269) 54 > (4269) E > (4269) 5 > (4269) MyriaScreenII > (4269) http://myriascreen.com/ > (4269) C(/C(=O)OCC)(=C1/CCCCC1)C#N > (4269) ethyl 2-cyano-2-cyclohexylideneacetate > (4269) 3 > (4269) 4 > (4269) 3 > (4269) -3.67902445793152 > (4269) 2.74785208702087 > (4269) 2 > (4269) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.3600 0.9600 0.0000 O 0 0 0 0 0 0 -1.1200 0.8200 0.0000 C 0 0 0 0 0 0 0.6900 0.8200 0.0000 N 0 0 0 0 0 0 0.6900 -0.0400 0.0000 C 0 0 0 0 0 0 -0.2400 -0.5800 0.0000 N 0 0 0 0 0 0 -1.1200 -0.0700 0.0000 C 0 0 0 0 0 0 -1.9600 0.4200 0.0000 C 0 0 0 0 0 0 -2.8200 -0.0700 0.0000 C 0 0 0 0 0 0 -2.8200 -1.0500 0.0000 C 0 0 0 0 0 0 -1.9600 -1.5500 0.0000 C 0 0 0 0 0 0 -1.1200 -1.0500 0.0000 C 0 0 0 0 0 0 1.3700 -0.4300 0.0000 O 0 0 0 0 0 0 1.4200 1.5500 0.0000 C 0 0 0 0 0 0 1.4300 2.9500 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 6 1 0 3 4 1 0 3 13 1 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 13 14 2 0 M END > (4270) S354295 > (4270) C10H14N2O2 > (4270) 194.233444213867 > (4270) > (4270) 54 > (4270) F > (4270) 5 > (4270) MyriaScreenII > (4270) http://myriascreen.com/ > (4270) O=C1N(C(NC21CCCCC2)=O)C=C > (4270) 2-vinyl-2,4-diazaspiro[4.5]decane-1,3-dione > (4270) 4 > (4270) 4 > (4270) 0 > (4270) -3.46317934989929 > (4270) 2.2540647983551 > (4270) 2 > (4270) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.6100 0.0900 0.0000 N 0 0 0 0 0 0 -1.7500 0.5900 0.0000 C 0 0 0 0 0 0 -0.8800 0.0800 0.0000 C 0 0 0 0 0 0 1.0000 0.0800 0.0000 N 0 0 0 0 0 0 1.0000 -0.7000 0.0000 C 0 0 0 0 0 0 0.0800 -1.2400 0.0000 N 0 0 0 0 0 0 -0.8800 -0.9100 0.0000 C 0 0 0 0 0 0 -1.7500 -1.4100 0.0000 N 0 0 0 0 0 0 -2.6100 -0.9100 0.0000 C 0 0 0 0 0 0 -1.7500 1.2700 0.0000 S 0 0 0 0 0 0 -0.8800 1.7700 0.0000 C 0 0 0 0 0 0 -0.0100 1.2700 0.0000 C 0 0 0 0 0 0 0.8700 1.7700 0.0000 C 0 0 0 0 0 0 1.7400 1.2700 0.0000 C 0 0 0 0 0 0 2.6100 1.7700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 9 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 7 2 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (4271) S354309 > (4271) C10H14N4S > (4271) 222.314117431641 > (4271) > (4271) 54 > (4271) G > (4271) 5 > (4271) MyriaScreenII > (4271) http://myriascreen.com/ > (4271) n1c(c2nc[nH]c2nc1)SCCCCC > (4271) 6-pentylthiopurine > (4271) 4 > (4271) 4 > (4271) 5 > (4271) -3.54586338996887 > (4271) 1.88592076301575 > (4271) 0 > (4271) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.8600 -0.6800 0.0000 N 0 0 0 0 0 0 -2.7800 -0.1500 0.0000 C 0 0 0 0 0 0 -2.7800 0.9300 0.0000 C 0 0 0 0 0 0 -1.8600 1.4600 0.0000 C 0 0 0 0 0 0 -0.9400 0.9300 0.0000 C 0 0 0 0 0 0 -0.9400 -0.1500 0.0000 C 0 0 0 0 0 0 -0.2700 -0.5300 0.0000 C 0 0 0 0 0 0 0.6500 -0.5300 0.0000 N 0 0 0 0 0 0 1.1900 -1.4600 0.0000 C 0 0 0 0 0 0 2.2500 -1.4600 0.0000 C 0 0 0 0 0 0 2.7800 -0.5400 0.0000 C 0 0 0 0 0 0 2.2500 0.4000 0.0000 C 0 0 0 0 0 0 1.1900 0.4000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (4272) S354902 > (4272) C11H22N2 > (4272) 182.309158325195 > (4272) > (4272) 54 > (4272) H > (4272) 5 > (4272) MyriaScreenII > (4272) http://myriascreen.com/ > (4272) N1CCCCC1CN1CCCCC1 > (4272) (2-piperidylmethyl)piperidine > (4272) 2 > (4272) 4 > (4272) 1 > (4272) -3.46143531799316 > (4272) 2.08736491203308 > (4272) 0 > (4272) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -2.5500 -1.0200 0.0000 N 0 0 0 0 0 0 -1.6600 -0.5100 0.0000 C 0 0 0 0 0 0 -1.6600 0.5100 0.0000 C 0 0 0 0 0 0 -2.5500 1.0200 0.0000 C 0 0 0 0 0 0 -3.4300 0.5100 0.0000 C 0 0 0 0 0 0 -3.4300 -0.5100 0.0000 C 0 0 0 0 0 0 -1.0100 -0.9000 0.0000 C 0 0 0 0 0 0 -0.1200 -0.3900 0.0000 N 0 0 0 0 0 0 0.7600 -0.9000 0.0000 C 0 0 0 0 0 0 1.6500 -0.4000 0.0000 C 0 0 0 0 0 0 2.5400 -0.9100 0.0000 C 0 0 0 0 0 0 3.4300 -0.4000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (4273) S355275 > (4273) C9H14N2O > (4273) 166.223037719727 > (4273) > (4273) 54 > (4273) A > (4273) 6 > (4273) MyriaScreenII > (4273) http://myriascreen.com/ > (4273) n1ccccc1CNCCCO > (4273) 3-[(2-pyridylmethyl)amino]propan-1-ol > (4273) 3 > (4273) 4 > (4273) 6 > (4273) -2.50496077537537 > (4273) -0.53139054775238 > (4273) 1 > (4273) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 1 0 0 0 0 0999 V2000 -2.4900 9.4000 0.0000 C 0 0 1 0 0 0 -3.3300 9.2800 0.0000 H 0 0 0 0 0 0 -1.5200 9.5400 0.0000 C 0 0 0 0 0 0 -0.9300 8.7700 0.0000 C 0 0 2 0 0 0 -1.8200 8.6400 0.0000 H 0 0 0 0 0 0 -1.2900 7.8600 0.0000 C 0 0 0 0 0 0 -2.2500 7.7200 0.0000 C 0 0 0 0 0 0 -2.8500 8.4900 0.0000 C 0 0 0 0 0 0 -3.2100 7.5800 0.0000 O 0 0 0 0 0 0 -0.6800 7.0900 0.0000 C 0 0 1 0 0 0 -1.5900 6.9600 0.0000 H 0 0 0 0 0 0 0.2800 7.2300 0.0000 C 0 0 0 0 0 0 0.6500 8.1400 0.0000 C 0 0 0 0 0 0 0.0400 8.9100 0.0000 C 0 0 0 0 0 0 1.6700 8.2900 0.0000 O 0 0 0 0 0 0 0.9900 6.3300 0.0000 C 0 0 0 0 0 0 0.5100 5.1200 0.0000 C 0 0 0 0 0 0 -0.3800 4.9900 0.0000 C 0 0 0 0 0 0 1.8900 6.4600 0.0000 C 0 0 0 0 0 0 2.5200 5.6600 0.0000 C 0 0 0 0 0 0 2.8300 4.7000 0.0000 C 0 0 0 0 0 0 3.4400 4.0700 0.0000 C 0 0 0 0 0 0 4.2900 3.5700 0.0000 O 0 0 0 0 0 0 2.2600 7.3900 0.0000 C 0 0 0 0 0 0 1.0900 7.3500 0.0000 C 0 0 0 0 0 0 -1.1700 10.4500 0.0000 C 0 0 0 0 0 0 -1.7700 11.2200 0.0000 C 0 0 0 0 0 0 -2.7300 11.0800 0.0000 C 0 0 0 0 0 0 -3.1000 10.1700 0.0000 C 0 0 0 0 0 0 -2.3200 12.0900 0.0000 O 0 0 0 0 0 0 -0.7800 9.6500 0.0000 C 0 0 0 0 0 0 1 2 1 1 1 3 1 0 1 8 1 0 1 29 1 0 4 3 1 0 3 26 1 0 3 31 1 0 4 5 1 6 4 6 1 0 4 14 1 0 6 7 1 0 10 6 1 0 7 8 1 0 7 9 1 0 10 11 1 6 10 12 1 0 10 18 1 0 12 13 1 0 12 16 1 0 12 25 1 0 13 14 1 0 13 15 1 0 16 17 1 0 16 19 1 0 17 18 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 M END > (4274) S355771 > (4274) C24H42O4 > (4274) 394.595092773438 > (4274) > (4274) 54 > (4274) B > (4274) 6 > (4274) MyriaScreenII > (4274) http://myriascreen.com/ > (4274) C1[C@H]2C([C@@H]3C(C1O)[C@H]1C(C(C3)O)(C(CC1)C(CCCO)C)C)(CCC(C2)O)C > (4274) (1S,7S,11S,16S,5R,9R)-14-(4-hydroxy-1-methylbutyl)-2,15-dimethyltetracyclo[8.7 .0.0<2,7>.0<11,15>]heptadecane-5,9,16-triol > (4274) 4 > (4274) 4 > (4274) 5 > (4274) -5.38954591751099 > (4274) 5.64580631256104 > (4274) 4 > (4274) 4 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.4200 -0.6900 0.0000 N 0 0 0 0 0 0 -0.4800 -0.1700 0.0000 C 0 0 0 0 0 0 -0.4800 0.8200 0.0000 C 0 0 0 0 0 0 1.4100 0.8200 0.0000 N 0 0 0 0 0 0 1.4100 -0.1300 0.0000 C 0 0 0 0 0 0 2.0900 -0.5200 0.0000 C 0 0 0 0 0 0 2.0900 0.3500 0.0000 C 0 0 0 0 0 0 2.0900 -1.3300 0.0000 C 0 0 0 0 0 0 3.1200 -0.5200 0.0000 O 0 0 0 0 0 0 -1.3400 1.3200 0.0000 C 0 0 0 0 0 0 -2.2000 0.8200 0.0000 C 0 0 0 0 0 0 -2.2000 -0.1600 0.0000 C 0 0 0 0 0 0 -1.3400 -0.6700 0.0000 C 0 0 0 0 0 0 -3.0900 -0.6800 0.0000 C 0 0 0 0 0 0 -3.1200 1.3300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 13 1 0 3 4 1 0 3 10 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 10 11 2 0 11 12 1 0 11 15 1 0 12 13 2 0 12 14 1 0 M END > (4275) S355852 > (4275) C12H16N2O > (4275) 204.271926879883 > (4275) > (4275) 54 > (4275) C > (4275) 6 > (4275) MyriaScreenII > (4275) http://myriascreen.com/ > (4275) [nH]1c2c(nc1C(C)(C)O)cc(c(c2)C)C > (4275) 2-(5,6-dimethylbenzimidazol-2-yl)propan-2-ol > (4275) 3 > (4275) 4 > (4275) 1 > (4275) -3.85185885429382 > (4275) 3.36408948898315 > (4275) 1 > (4275) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 13 0 0 0 0 0 0 0 0999 V2000 -2.4200 0.0400 0.0000 S 0 0 0 0 0 0 -1.7000 0.4600 0.0000 C 0 0 0 0 0 0 -0.7500 -0.0900 0.0000 N 0 0 0 0 0 0 0.1500 0.4300 0.0000 C 0 0 0 0 0 0 0.1500 1.3100 0.0000 N 0 0 0 0 0 0 -1.7000 1.3100 0.0000 C 0 0 0 0 0 0 -2.2200 2.2100 0.0000 C 0 0 0 0 0 0 -2.5600 1.0100 0.0000 C 0 0 0 0 0 0 0.6600 2.3300 0.0000 C 0 0 0 0 0 0 1.6600 2.3600 0.0000 C 0 0 0 0 0 0 2.5600 1.8400 0.0000 C 0 0 0 0 0 0 1.1500 0.7000 0.0000 C 0 0 0 0 0 0 0.7400 -0.1500 0.0000 C 0 0 0 0 0 0 -0.3000 -2.3600 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 1 0 4 12 1 0 4 13 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 8 1 0 9 10 1 0 10 11 2 0 M END > (4276) S357405 > (4276) C10H19ClN2S > (4276) 234.793045043945 > (4276) > (4276) 54 > (4276) D > (4276) 6 > (4276) MyriaScreenII > (4276) http://myriascreen.com/ > (4276) S=C1NC(N(C1(C)C)CC=C)(C)C.Cl > (4276) 2,2,5,5-tetramethyl-1-prop-2-enylimidazolidine-4-thione, chloride > (4276) 2 > (4276) 4 > (4276) 2 > (4276) -3.93042898178101 > (4276) 3.09750318527222 > (4276) 0 > (4276) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.2800 -1.1900 0.0000 N 0 0 0 0 0 0 -1.2800 -2.2700 0.0000 C 0 0 0 0 0 0 -0.3500 -2.8100 0.0000 N 0 0 0 0 0 0 0.5800 -2.2700 0.0000 C 0 0 0 0 0 0 0.5800 -1.2000 0.0000 N 0 0 0 0 0 0 -0.3500 -0.6600 0.0000 C 0 0 0 0 0 0 -0.3500 0.0400 0.0000 N 0 0 0 0 0 0 -0.3500 0.6600 0.0000 C 0 0 0 0 0 0 -1.2800 1.2000 0.0000 C 0 0 0 0 0 0 -1.2800 2.2800 0.0000 C 0 0 0 0 0 0 -0.3500 2.8100 0.0000 C 0 0 0 0 0 0 0.5700 2.2800 0.0000 C 0 0 0 0 0 0 0.5700 1.2000 0.0000 C 0 0 0 0 0 0 1.2800 -2.6700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 14 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (4277) S357553 > (4277) C9H15N5 > (4277) 193.251800537109 > (4277) > (4277) 54 > (4277) E > (4277) 6 > (4277) MyriaScreenII > (4277) http://myriascreen.com/ > (4277) n1c(nc(nc1)N)NC1CCCCC1 > (4277) (4-amino(1,3,5-triazin-2-yl))cyclohexylamine > (4277) 5 > (4277) 4 > (4277) 1 > (4277) -2.80924558639526 > (4277) 0.221286877989769 > (4277) 0 > (4277) 3 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 0.1100 -1.3600 0.0000 N 0 0 0 0 0 0 -0.8200 -0.8200 0.0000 C 0 0 0 0 0 0 -0.8200 0.2500 0.0000 C 0 0 0 0 0 0 0.1100 0.7900 0.0000 C 0 0 0 0 0 0 1.0400 0.2500 0.0000 N 0 0 0 0 0 0 1.0400 -0.8200 0.0000 C 0 0 0 0 0 0 1.8000 -1.2600 0.0000 N 0 0 0 0 0 0 0.1100 1.3600 0.0000 O 0 0 0 0 0 0 -1.8000 0.7800 0.0000 C 0 0 0 0 0 0 -1.6800 -1.3200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 M END > (4278) S357588 > (4278) C5H7N3O2 > (4278) 141.129592895508 > (4278) > (4278) 54 > (4278) F > (4278) 6 > (4278) MyriaScreenII > (4278) http://myriascreen.com/ > (4278) n1c(c(c(nc1N)O)C)O > (4278) 2-amino-5-methylpyrimidine-4,6-diol > (4278) 5 > (4278) 4 > (4278) 2 > (4278) -2.1623797416687 > (4278) -0.210620447993279 > (4278) 2 > (4278) 4 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -0.2900 -0.7700 0.0000 N 0 0 0 0 0 0 -1.2400 -0.2200 0.0000 C 0 0 0 0 0 0 -1.2400 0.7500 0.0000 C 0 0 0 0 0 0 0.5700 0.7500 0.0000 N 0 0 0 0 0 0 0.5700 -0.2800 0.0000 C 0 0 0 0 0 0 1.2200 -0.6600 0.0000 C 0 0 0 0 0 0 2.0800 -0.1600 0.0000 C 0 0 0 0 0 0 2.9400 -0.6600 0.0000 O 0 0 0 0 0 0 -2.0800 1.2500 0.0000 C 0 0 0 0 0 0 -2.9400 0.7500 0.0000 C 0 0 0 0 0 0 -2.9400 -0.2200 0.0000 C 0 0 0 0 0 0 -2.0800 -0.7100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 12 1 0 3 4 1 0 3 9 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 M END > (4279) S358088 > (4279) C9H10N2O > (4279) 162.191284179688 > (4279) > (4279) 54 > (4279) G > (4279) 6 > (4279) MyriaScreenII > (4279) http://myriascreen.com/ > (4279) [nH]1c2c(nc1CCO)cccc2 > (4279) 2-benzimidazol-2-ylethan-1-ol > (4279) 3 > (4279) 4 > (4279) 2 > (4279) -3.1057710647583 > (4279) 1.62898862361908 > (4279) 1 > (4279) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.3400 -0.8500 0.0000 N 0 0 0 0 0 0 0.5400 -0.3400 0.0000 C 0 0 0 0 0 0 0.5400 0.6700 0.0000 C 0 0 0 0 0 0 -0.3400 1.1900 0.0000 C 0 0 0 0 0 0 -1.2200 0.6700 0.0000 C 0 0 0 0 0 0 -1.2200 -0.3400 0.0000 C 0 0 0 0 0 0 -1.0600 1.9100 0.0000 N 0 0 0 0 0 0 -2.0800 1.8700 0.0000 C 0 0 0 0 0 0 -2.8000 2.5800 0.0000 C 0 0 0 0 0 0 0.2100 1.7300 0.0000 C 0 0 0 0 0 0 1.2300 1.7300 0.0000 N 0 0 0 0 0 0 -0.3400 -1.7000 0.0000 C 0 0 0 0 0 0 -1.4600 -1.7000 0.0000 C 0 0 0 0 0 0 -1.9600 -0.8200 0.0000 C 0 0 0 0 0 0 -2.9800 -0.8200 0.0000 C 0 0 0 0 0 0 -3.4900 -1.7100 0.0000 C 0 0 0 0 0 0 -2.9800 -2.5800 0.0000 C 0 0 0 0 0 0 -1.9600 -2.5800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 12 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 4 10 1 0 5 6 1 0 7 8 1 0 8 9 1 0 10 11 3 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (4280) S358312 > (4280) C15H21N3 > (4280) 243.351959228516 > (4280) > (4280) 54 > (4280) H > (4280) 6 > (4280) MyriaScreenII > (4280) http://myriascreen.com/ > (4280) N1(CCC(CC1)(NCC)C#N)Cc1ccccc1 > (4280) 4-(ethylamino)-1-benzylpiperidine-4-carbonitrile > (4280) 3 > (4280) 4 > (4280) 2 > (4280) -3.68909978866577 > (4280) 1.81698632240295 > (4280) 0 > (4280) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.2200 -1.6800 0.0000 C 0 0 0 0 0 0 -2.0600 -1.2100 0.0000 C 0 0 0 0 0 0 -2.0700 -0.2600 0.0000 C 0 0 0 0 0 0 -1.2400 0.2300 0.0000 C 0 0 0 0 0 0 -0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4000 -1.1900 0.0000 C 0 0 0 0 0 0 0.4100 0.2400 0.0000 N 0 0 0 0 0 0 0.4100 1.1900 0.0000 C 0 0 0 0 0 0 -0.4200 1.6700 0.0000 O 0 0 0 0 0 0 1.2300 1.6700 0.0000 N 0 0 0 0 0 0 1.2300 2.6300 0.0000 C 0 0 0 0 0 0 2.0500 3.1000 0.0000 C 0 0 0 0 0 0 0.4000 3.1000 0.0000 C 0 0 0 0 0 0 -1.2100 -2.6300 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 12 13 1 0 M END > (4281) ST093431 > (4281) C10H13N3O > (4281) 191.232833862305 > (4281) > (4281) 54 > (4281) A > (4281) 7 > (4281) MyriaScreenII > (4281) http://myriascreen.com/ > (4281) c1(N)cc(NC(=O)NC2CC2)ccc1 > (4281) N-(3-aminophenyl)(cyclopropylamino)carboxamide > (4281) 4 > (4281) 4 > (4281) 1 > (4281) -3.16602873802185 > (4281) 2.07369565963745 > (4281) 1 > (4281) 4 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -1.7300 -1.5200 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5200 0.0000 C 0 0 0 0 0 0 -0.8600 -3.0200 0.0000 C 0 0 0 0 0 0 0.0000 -2.5200 0.0000 C 0 0 0 0 0 0 0.0000 -1.5200 0.0000 C 0 0 0 0 0 0 -0.8600 -1.0200 0.0000 C 0 0 0 0 0 0 0.8600 -1.0200 0.0000 C 0 0 0 0 0 0 1.7300 -1.5200 0.0000 C 0 0 0 0 0 0 1.7300 -2.5200 0.0000 C 0 0 0 0 0 0 0.8600 -3.0200 0.0000 C 0 0 0 0 0 0 0.8600 -0.0200 0.0000 O 0 0 0 0 0 0 -0.0100 0.4700 0.0000 C 0 0 0 0 0 0 -0.0100 1.4800 0.0000 C 0 0 0 0 0 0 0.8000 2.0700 0.0000 N 0 0 0 0 0 0 0.4900 3.0200 0.0000 O 0 0 0 0 0 0 -0.5100 3.0200 0.0000 C 0 0 0 0 0 0 -0.8200 2.0600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 2 0 M END > (4282) ST093432 > (4282) C14H15NO2 > (4282) 229.27864074707 > (4282) > (4282) 54 > (4282) B > (4282) 7 > (4282) MyriaScreenII > (4282) http://myriascreen.com/ > (4282) C1CCc2c(C1)c(ccc2)OCc1nocc1 > (4282) 5-(isoxazol-3-ylmethoxy)-1,2,3,4-tetrahydronaphthalene > (4282) 3 > (4282) 4 > (4282) 3 > (4282) -4.2476019859314 > (4282) 4.05267524719238 > (4282) 2 > (4282) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -3.6600 1.8200 0.0000 C 0 0 0 0 0 0 -3.6600 0.8200 0.0000 C 0 0 0 0 0 0 -2.7900 0.3200 0.0000 C 0 0 0 0 0 0 -1.9200 0.8200 0.0000 C 0 0 0 0 0 0 -1.9300 1.8300 0.0000 C 0 0 0 0 0 0 -2.7900 2.3200 0.0000 C 0 0 0 0 0 0 -0.9800 2.1400 0.0000 N 0 0 0 0 0 0 -0.3800 1.3300 0.0000 C 0 0 0 0 0 0 -0.9700 0.5200 0.0000 N 0 0 0 0 0 0 -0.6500 -0.4300 0.0000 C 0 0 0 0 0 0 0.3300 -0.6200 0.0000 C 0 0 0 0 0 0 0.6400 -1.5700 0.0000 C 0 0 0 0 0 0 -0.0200 -2.3200 0.0000 C 0 0 0 0 0 0 -1.0000 -2.1200 0.0000 C 0 0 0 0 0 0 -1.3200 -1.1700 0.0000 C 0 0 0 0 0 0 0.6200 1.3400 0.0000 S 0 0 0 0 0 0 1.1200 0.4700 0.0000 C 0 0 0 0 0 0 2.1200 0.4700 0.0000 C 0 0 0 0 0 0 2.7100 -0.3300 0.0000 N 0 0 0 0 0 0 3.6600 -0.0200 0.0000 O 0 0 0 0 0 0 3.6600 0.9800 0.0000 C 0 0 0 0 0 0 2.7000 1.2900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 16 1 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 22 1 0 19 20 1 0 20 21 1 0 21 22 2 0 M END > (4283) ST093433 > (4283) C17H19N3OS > (4283) 313.423492431641 > (4283) > (4283) 54 > (4283) C > (4283) 7 > (4283) MyriaScreenII > (4283) http://myriascreen.com/ > (4283) c1ccc2c(c1)nc(SCc1nocc1)n2C1CCCCC1 > (4283) 1-cyclohexyl-2-(isoxazol-3-ylmethylthio)benzimidazole > (4283) 4 > (4283) 4 > (4283) 4 > (4283) -5.08356952667236 > (4283) 5.26838731765747 > (4283) 1 > (4283) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 0.0000 2.4100 0.0000 C 0 0 0 0 0 0 0.0000 1.4100 0.0000 C 0 0 0 0 0 0 0.8600 0.9100 0.0000 C 0 0 0 0 0 0 1.7300 1.4100 0.0000 C 0 0 0 0 0 0 1.7300 2.4200 0.0000 C 0 0 0 0 0 0 0.8600 2.9100 0.0000 C 0 0 0 0 0 0 2.6000 0.9100 0.0000 S 0 0 0 0 0 0 2.1000 0.0400 0.0000 N 0 0 0 0 0 0 2.6000 -0.8200 0.0000 C 0 0 0 0 0 0 2.1000 -1.6900 0.0000 C 0 0 0 0 0 0 1.1100 -1.8000 0.0000 C 0 0 0 0 0 0 0.9000 -2.7800 0.0000 C 0 0 0 0 0 0 1.7700 -3.2700 0.0000 C 0 0 0 0 0 0 2.5100 -2.6000 0.0000 O 0 0 0 0 0 0 3.4600 0.4200 0.0000 O 0 0 0 0 0 0 3.1000 1.7800 0.0000 O 0 0 0 0 0 0 -0.8600 2.9100 0.0000 N 0 0 0 0 0 0 -1.7300 2.4100 0.0000 S 0 0 0 0 0 0 -2.2300 3.2700 0.0000 O 0 0 0 0 0 0 -2.6000 1.9100 0.0000 N 0 0 0 0 0 0 -2.6000 0.9100 0.0000 C 0 0 0 0 0 0 -3.4600 2.4200 0.0000 C 0 0 0 0 0 0 -1.2400 1.5500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 15 2 0 7 16 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 1 0 13 14 1 0 17 18 1 0 18 19 2 0 18 20 1 0 18 23 2 0 20 21 1 0 20 22 1 0 M END > (4284) ST093434 > (4284) C13H21N3O5S2 > (4284) 363.458953857422 > (4284) > (4284) 54 > (4284) D > (4284) 7 > (4284) MyriaScreenII > (4284) http://myriascreen.com/ > (4284) c1(ccc(cc1)S(NCC1CCCO1)(=O)=O)NS(=O)(N(C)C)=O > (4284) [(4-{[(dimethylamino)sulfonyl]amino}phenyl)sulfonyl](oxolan-2-ylmethyl)amine > (4284) 8 > (4284) 4 > (4284) 2 > (4284) -3.82326745986938 > (4284) 1.21128439903259 > (4284) 5 > (4284) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -3.4600 -0.2400 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2400 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7400 0.0000 N 0 0 0 0 0 0 -1.7400 -1.2400 0.0000 C 0 0 0 0 0 0 -1.7400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.6000 0.2600 0.0000 C 0 0 0 0 0 0 -0.8700 0.2600 0.0000 N 0 0 0 0 0 0 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0.8600 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2600 0.0000 C 0 0 0 0 0 0 2.5900 0.2400 0.0000 C 0 0 0 0 0 0 2.6000 1.2400 0.0000 C 0 0 0 0 0 0 1.7300 1.7400 0.0000 C 0 0 0 0 0 0 0.8600 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7400 0.0000 Cl 0 0 0 0 0 0 -0.8700 -1.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 M END > (4285) ST093437 > (4285) C11H12ClN3O > (4285) 237.688598632813 > (4285) > (4285) 54 > (4285) E > (4285) 7 > (4285) MyriaScreenII > (4285) http://myriascreen.com/ > (4285) C1CC(=N/Nc2ccc(cc2)Cl)/C(NC1)=O > (4285) 3-{[(4-chlorophenyl)amino]azamethylene}azaperhydroin-2-one > (4285) 4 > (4285) 4 > (4285) 1 > (4285) -3.60929608345032 > (4285) 2.66455817222595 > (4285) 1 > (4285) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.0100 0.0000 C 0 0 0 0 0 0 0.8700 -0.5100 0.0000 C 0 0 0 0 0 0 0.8600 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 -0.8600 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5100 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0100 0.0000 O 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.5900 0.5000 0.0000 C 0 0 0 0 0 0 -1.7200 1.0000 0.0000 O 0 0 0 0 0 0 1.7300 1.0000 0.0000 N 0 0 0 0 0 0 1.7300 2.0000 0.0000 O 0 0 0 0 0 0 2.6000 0.5100 0.0000 O 0 0 0 0 0 0 1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 14 1 0 3 4 2 0 3 11 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 2 0 11 13 1 0 14 15 1 0 M CHG 2 11 1 13 -1 M END > (4286) ST093441 > (4286) C9H10N2O4 > (4286) 210.189483642578 > (4286) > (4286) 54 > (4286) F > (4286) 7 > (4286) MyriaScreenII > (4286) http://myriascreen.com/ > (4286) c1c(c(cc2OCCOc12)[N+](=O)[O-])NC > (4286) methyl(7-nitro(2H,3H-benzo[e]1,4-dioxin-6-yl))amine > (4286) 6 > (4286) 4 > (4286) 0 > (4286) -3.25620651245117 > (4286) 1.77485823631287 > (4286) 4 > (4286) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -3.0700 -3.5300 0.0000 C 0 0 0 0 0 0 -3.7300 -2.7800 0.0000 C 0 0 0 0 0 0 -3.4000 -1.8300 0.0000 C 0 0 0 0 0 0 -2.4100 -1.6500 0.0000 C 0 0 0 0 0 0 -1.7600 -2.4100 0.0000 C 0 0 0 0 0 0 -2.1000 -3.3500 0.0000 C 0 0 0 0 0 0 -0.8400 -2.0300 0.0000 N 0 0 0 0 0 0 -0.9100 -1.0400 0.0000 C 0 0 0 0 0 0 -1.8900 -0.8000 0.0000 S 0 0 0 0 0 0 -0.1500 -0.3900 0.0000 S 0 0 0 0 0 0 0.7900 -0.7200 0.0000 C 0 0 0 0 0 0 1.7800 -0.7200 0.0000 C 0 0 0 0 0 0 2.2800 -1.5800 0.0000 O 0 0 0 0 0 0 2.2700 0.1500 0.0000 N 0 0 0 0 0 0 1.7700 1.0100 0.0000 C 0 0 0 0 0 0 2.7400 0.7600 0.0000 C 0 0 0 0 0 0 2.9800 1.7400 0.0000 C 0 0 0 0 0 0 2.0100 1.9800 0.0000 C 0 0 0 0 0 0 0.7700 1.0800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 18 1 0 15 19 1 0 16 17 1 0 17 18 1 0 M END > (4287) ST093444 > (4287) C14H16N2OS2 > (4287) 292.425933837891 > (4287) > (4287) 54 > (4287) G > (4287) 7 > (4287) MyriaScreenII > (4287) http://myriascreen.com/ > (4287) c1cc2nc(SCC(=O)NC3(CCC3)C)sc2cc1 > (4287) 2-benzothiazol-2-ylthio-N-(methylcyclobutyl)acetamide > (4287) 3 > (4287) 4 > (4287) 4 > (4287) -4.70565032958984 > (4287) 4.75874519348145 > (4287) 1 > (4287) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 5.7700 1.7600 0.0000 C 0 0 0 0 0 0 4.8700 1.3300 0.0000 S 0 0 0 0 0 0 4.7900 0.3400 0.0000 C 0 0 0 0 0 0 4.3700 -0.5700 0.0000 C 0 0 0 0 0 0 4.9500 -1.3800 0.0000 O 0 0 0 0 0 0 3.3800 -0.6600 0.0000 N 0 0 0 0 0 0 2.8100 0.1600 0.0000 C 0 0 0 0 0 0 2.1000 0.8700 0.0000 C 0 0 0 0 0 0 2.8100 1.5800 0.0000 C 0 0 0 0 0 0 3.5200 0.8700 0.0000 C 0 0 0 0 0 0 1.8100 0.1500 0.0000 C 0 0 0 0 0 0 6.6500 1.2900 0.0000 N 0 0 0 0 0 0 7.3700 1.9700 0.0000 N 0 0 0 0 0 0 6.9400 2.8700 0.0000 C 0 0 0 0 0 0 5.9500 2.7400 0.0000 S 0 0 0 0 0 0 7.4200 3.7500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 15 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 10 1 0 7 11 1 0 8 9 1 0 9 10 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 M END > (4288) ST093445 > (4288) C9H14N4OS2 > (4288) 258.368530273438 > (4288) > (4288) 54 > (4288) H > (4288) 7 > (4288) MyriaScreenII > (4288) http://myriascreen.com/ > (4288) c1(nnc(s1)N)SCC(=O)NC1(CCC1)C > (4288) 2-(5-amino(1,3,4-thiadiazol-2-ylthio))-N-(methylcyclobutyl)acetamide > (4288) 5 > (4288) 4 > (4288) 4 > (4288) -3.4659321308136 > (4288) 2.09259128570557 > (4288) 1 > (4288) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -1.4800 -0.1800 0.0000 C 0 0 0 0 0 0 -1.4800 -1.1100 0.0000 C 0 0 0 0 0 0 -2.2800 -1.5700 0.0000 N 0 0 0 0 0 0 -3.0800 -1.1100 0.0000 C 0 0 0 0 0 0 -3.0800 -0.1900 0.0000 C 0 0 0 0 0 0 -3.8800 0.2800 0.0000 C 0 0 0 0 0 0 -4.6800 -0.1800 0.0000 C 0 0 0 0 0 0 -4.6800 -1.1100 0.0000 C 0 0 0 0 0 0 -3.8800 -1.5800 0.0000 C 0 0 0 0 0 0 -0.8300 -1.7300 0.0000 O 0 0 0 0 0 0 -0.5800 0.2700 0.0000 C 0 0 0 0 0 0 0.2600 -0.2800 0.0000 C 0 0 0 0 0 0 1.1600 0.1700 0.0000 C 0 0 0 0 0 0 2.0000 -0.3800 0.0000 C 0 0 0 0 0 0 2.8900 0.0700 0.0000 C 0 0 0 0 0 0 3.7300 -0.4800 0.0000 C 0 0 0 0 0 0 4.6200 -0.0300 0.0000 C 0 0 0 0 0 0 4.6800 0.9700 0.0000 C 0 0 0 0 0 0 3.8400 1.5200 0.0000 C 0 0 0 0 0 0 2.9500 1.0700 0.0000 C 0 0 0 0 0 0 1.2200 1.1800 0.0000 C 0 0 0 0 0 0 0.3700 1.7300 0.0000 C 0 0 0 0 0 0 -0.5300 1.2700 0.0000 C 0 0 0 0 0 0 0.4300 -1.2400 0.0000 O 0 0 0 0 0 0 -1.8400 0.9000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 1 0 1 25 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 2 0 13 14 2 0 13 21 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 1 0 22 23 1 0 M END > (4289) ST093447 > (4289) C21H19NO3 > (4289) 333.386810302734 > (4289) > (4289) 54 > (4289) A > (4289) 8 > (4289) MyriaScreenII > (4289) http://myriascreen.com/ > (4289) C1(C(C2C(/C(=C\c3ccccc3)CCC2)=O)(c2c(cccc2)N1)O)=O > (4289) 3-hydroxy-3-[2-oxo-3-(phenylmethylene)cyclohexyl]indolin-2-one > (4289) 4 > (4289) 4 > (4289) 2 > (4289) -4.7154860496521 > (4289) 4.38248443603516 > (4289) 3 > (4289) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.5300 2.5500 0.0000 C 0 0 0 0 0 0 0.4400 2.7500 0.0000 N 0 0 0 0 0 0 1.1100 2.0000 0.0000 C 0 0 0 0 0 0 0.8000 1.0400 0.0000 C 0 0 0 0 0 0 -0.1900 0.8500 0.0000 C 0 0 0 0 0 0 -0.8500 1.5900 0.0000 N 0 0 0 0 0 0 -1.8500 1.5900 0.0000 N 0 0 0 0 0 0 -2.1500 2.5500 0.0000 C 0 0 0 0 0 0 -1.3500 3.1400 0.0000 N 0 0 0 0 0 0 -0.5000 -0.1000 0.0000 C 0 0 0 0 0 0 0.1600 -0.8400 0.0000 C 0 0 0 0 0 0 -0.1600 -1.7900 0.0000 C 0 0 0 0 0 0 -1.1400 -1.9900 0.0000 C 0 0 0 0 0 0 -1.8000 -1.2400 0.0000 C 0 0 0 0 0 0 -1.4800 -0.3000 0.0000 C 0 0 0 0 0 0 -1.4600 -2.9400 0.0000 O 0 0 0 0 0 0 -2.4400 -3.1400 0.0000 C 0 0 0 0 0 0 1.4600 0.3000 0.0000 C 0 0 0 0 0 0 2.4400 0.4900 0.0000 N 0 0 0 0 0 0 2.0900 2.1900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 2 0 2 3 1 0 3 4 2 0 3 20 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 1 0 18 19 3 0 M END > (4290) ST093449 > (4290) C13H12N6O > (4290) 268.278106689453 > (4290) > (4290) 54 > (4290) B > (4290) 8 > (4290) MyriaScreenII > (4290) http://myriascreen.com/ > (4290) c12NC(=C(C#N)C(n1ncn2)c1ccc(OC)cc1)N > (4290) 5-amino-7-(4-methoxyphenyl)-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidine-6-c arbonitrile > (4290) 7 > (4290) 4 > (4290) 0 > (4290) -3.13975930213928 > (4290) 0.4113909304142 > (4290) 1 > (4290) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 0.5800 1.9700 0.0000 C 0 0 0 0 0 0 -0.0200 1.1600 0.0000 N 0 0 0 0 0 0 0.3800 0.2400 0.0000 C 0 0 0 0 0 0 1.3800 0.1200 0.0000 C 0 0 0 0 0 0 1.9800 0.9400 0.0000 C 0 0 0 0 0 0 1.5700 1.8700 0.0000 N 0 0 0 0 0 0 2.9700 0.8300 0.0000 N 0 0 0 0 0 0 1.7800 -0.7900 0.0000 C 0 0 0 0 0 0 2.7700 -0.9000 0.0000 N 0 0 0 0 0 0 -0.2100 -0.5700 0.0000 C 0 0 0 0 0 0 -1.2000 -0.4500 0.0000 C 0 0 0 0 0 0 -1.7900 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3900 -2.1700 0.0000 C 0 0 0 0 0 0 -0.4000 -2.2700 0.0000 C 0 0 0 0 0 0 0.1900 -1.4700 0.0000 C 0 0 0 0 0 0 -1.9800 -2.9700 0.0000 C 0 0 0 0 0 0 -2.9700 -2.8600 0.0000 C 0 0 0 0 0 0 -0.9700 1.4700 0.0000 C 0 0 0 0 0 0 -0.9700 2.4700 0.0000 C 0 0 0 0 0 0 -0.0200 2.7800 0.0000 N 0 0 0 0 0 0 -1.8400 2.9700 0.0000 C 0 0 0 0 0 0 -2.7000 2.4700 0.0000 C 0 0 0 0 0 0 -2.7000 1.4700 0.0000 C 0 0 0 0 0 0 -1.8400 0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 20 2 0 2 3 1 0 2 18 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 18 19 1 0 18 24 2 0 19 20 1 0 19 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (4291) ST093452 > (4291) C19H17N5 > (4291) 315.377685546875 > (4291) > (4291) 54 > (4291) C > (4291) 8 > (4291) MyriaScreenII > (4291) http://myriascreen.com/ > (4291) c12n(C(C(C#N)=C(N1)N)c1ccc(cc1)CC)c1ccccc1n2 > (4291) 2-amino-4-(4-ethylphenyl)-1,4,5-trihydropyrimidino[1,2-a]benzimidazole-3-carbo nitrile > (4291) 5 > (4291) 4 > (4291) 0 > (4291) -4.40636968612671 > (4291) 3.31884860992432 > (4291) 0 > (4291) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 0.4400 1.9700 0.0000 C 0 0 0 0 0 0 -0.1600 1.1600 0.0000 N 0 0 0 0 0 0 0.2400 0.2400 0.0000 C 0 0 0 0 0 0 1.2400 0.1200 0.0000 C 0 0 0 0 0 0 1.8400 0.9400 0.0000 C 0 0 0 0 0 0 1.4400 1.8700 0.0000 N 0 0 0 0 0 0 2.8300 0.8300 0.0000 N 0 0 0 0 0 0 1.6500 -0.7900 0.0000 C 0 0 0 0 0 0 2.6300 -0.9000 0.0000 N 0 0 0 0 0 0 -0.3500 -0.5700 0.0000 C 0 0 0 0 0 0 -1.3400 -0.4500 0.0000 C 0 0 0 0 0 0 -1.9300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.5300 -2.1700 0.0000 C 0 0 0 0 0 0 -0.5300 -2.2700 0.0000 C 0 0 0 0 0 0 0.0500 -1.4700 0.0000 C 0 0 0 0 0 0 -2.1200 -2.9700 0.0000 Cl 0 0 0 0 0 0 -1.1100 1.4700 0.0000 C 0 0 0 0 0 0 -1.1100 2.4700 0.0000 C 0 0 0 0 0 0 -0.1600 2.7800 0.0000 N 0 0 0 0 0 0 -1.9700 2.9700 0.0000 C 0 0 0 0 0 0 -2.8300 2.4700 0.0000 C 0 0 0 0 0 0 -2.8300 1.4700 0.0000 C 0 0 0 0 0 0 -1.9700 0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 2 0 2 3 1 0 2 17 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 1 0 17 23 2 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (4292) ST093455 > (4292) C17H12ClN5 > (4292) 321.768676757813 > (4292) > (4292) 54 > (4292) D > (4292) 8 > (4292) MyriaScreenII > (4292) http://myriascreen.com/ > (4292) c12n(C(C(C#N)=C(N1)N)c1ccc(cc1)Cl)c1ccccc1n2 > (4292) 2-amino-4-(4-chlorophenyl)-1,4,5-trihydropyrimidino[1,2-a]benzimidazole-3-carb onitrile > (4292) 5 > (4292) 4 > (4292) 0 > (4292) -4.18515110015869 > (4292) 2.85635256767273 > (4292) 0 > (4292) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 29 0 0 0 0 0 0 0 0999 V2000 -0.6200 -2.5500 0.0000 N 0 0 0 0 0 0 0.2900 -2.9700 0.0000 C 0 0 0 0 0 0 0.1700 -3.9600 0.0000 C 0 0 0 0 0 0 -0.8100 -4.1600 0.0000 C 0 0 0 0 0 0 -1.3000 -3.2900 0.0000 C 0 0 0 0 0 0 -2.3000 -3.1800 0.0000 O 0 0 0 0 0 0 -1.1200 -5.1000 0.0000 C 0 0 0 0 0 0 -0.4600 -5.8500 0.0000 C 0 0 0 0 0 0 0.5200 -5.6500 0.0000 C 0 0 0 0 0 0 0.8300 -4.7000 0.0000 C 0 0 0 0 0 0 1.1600 -2.4800 0.0000 O 0 0 0 0 0 0 -0.8200 -1.5700 0.0000 C 0 0 0 0 0 0 -1.3500 -0.7200 0.0000 C 0 0 0 0 0 0 -0.8700 0.1700 0.0000 C 0 0 0 0 0 0 -0.1300 0.8400 0.0000 O 0 0 0 0 0 0 -0.3400 1.8200 0.0000 C 0 0 0 0 0 0 0.3000 2.6600 0.0000 C 0 0 0 0 0 0 -0.2900 3.4500 0.0000 C 0 0 0 0 0 0 -1.2800 3.2000 0.0000 C 0 0 0 0 0 0 -1.8900 2.3400 0.0000 C 0 0 0 0 0 0 -1.3000 1.5600 0.0000 C 0 0 0 0 0 0 -1.8100 3.2700 0.0000 C 0 0 0 0 0 0 -0.8800 3.5000 0.0000 C 0 0 0 0 0 0 -0.3500 2.7500 0.0000 C 0 0 0 0 0 0 -0.2700 4.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 21 1 0 16 24 1 0 17 18 1 0 18 19 1 0 18 25 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 M END > (4293) ST093457 > (4293) C21H25NO3 > (4293) 339.434448242188 > (4293) > (4293) 54 > (4293) E > (4293) 8 > (4293) MyriaScreenII > (4293) http://myriascreen.com/ > (4293) N1(C(c2ccccc2C1=O)=O)CCCOC12CC3CC(C2)CC(C1)C3 > (4293) 2-(3-adamantanyloxypropyl)benzo[c]azoline-1,3-dione > (4293) 4 > (4293) 4 > (4293) 3 > (4293) -4.69061040878296 > (4293) 3.47929716110229 > (4293) 3 > (4293) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.6400 -0.5200 0.0000 C 0 0 0 0 0 0 -0.6400 -1.4900 0.0000 C 0 0 0 0 0 0 -1.4900 -1.9800 0.0000 N 0 0 0 0 0 0 -2.3300 -1.4900 0.0000 C 0 0 0 0 0 0 -2.3300 -0.5200 0.0000 C 0 0 0 0 0 0 -3.1600 -0.0400 0.0000 C 0 0 0 0 0 0 -4.0000 -0.5200 0.0000 C 0 0 0 0 0 0 -4.0000 -1.4900 0.0000 C 0 0 0 0 0 0 -3.1600 -1.9700 0.0000 C 0 0 0 0 0 0 0.1900 -1.9700 0.0000 O 0 0 0 0 0 0 0.0400 0.1600 0.0000 C 0 0 0 0 0 0 0.9700 -0.0900 0.0000 C 0 0 0 0 0 0 1.6600 0.5900 0.0000 C 0 0 0 0 0 0 2.6000 0.4400 0.0000 O 0 0 0 0 0 0 3.0400 1.3000 0.0000 C 0 0 0 0 0 0 2.3600 1.9800 0.0000 C 0 0 0 0 0 0 1.5000 1.5400 0.0000 C 0 0 0 0 0 0 4.0000 1.4400 0.0000 C 0 0 0 0 0 0 1.2200 -1.0200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 2 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 1 0 12 13 1 0 12 19 2 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 M END > (4294) ST093458 > (4294) C15H11NO3 > (4294) 253.257278442383 > (4294) > (4294) 54 > (4294) F > (4294) 8 > (4294) MyriaScreenII > (4294) http://myriascreen.com/ > (4294) C1(/C(Nc2c1cccc2)=O)=C/C(c1oc(C)cc1)=O > (4294) 3-[2-(5-methyl(2-furyl))-2-oxoethylidene]-1H-benzo[d]azolidin-2-one > (4294) 4 > (4294) 4 > (4294) 2 > (4294) -3.88969373703003 > (4294) 2.91770577430725 > (4294) 3 > (4294) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.0900 -0.3600 0.0000 C 0 0 0 0 0 0 -1.0900 -1.3500 0.0000 C 0 0 0 0 0 0 -1.9400 -1.8400 0.0000 N 0 0 0 0 0 0 -2.7900 -1.3500 0.0000 C 0 0 0 0 0 0 -2.7900 -0.3600 0.0000 C 0 0 0 0 0 0 -3.6300 0.1200 0.0000 C 0 0 0 0 0 0 -4.4700 -0.3700 0.0000 C 0 0 0 0 0 0 -4.4700 -1.3400 0.0000 C 0 0 0 0 0 0 -3.6300 -1.8300 0.0000 C 0 0 0 0 0 0 -1.9400 -2.8100 0.0000 C 0 0 0 0 0 0 -0.2500 -1.8300 0.0000 O 0 0 0 0 0 0 -0.4000 0.3200 0.0000 C 0 0 0 0 0 0 0.5400 0.0700 0.0000 C 0 0 0 0 0 0 1.2300 0.7600 0.0000 C 0 0 0 0 0 0 2.1600 0.5000 0.0000 C 0 0 0 0 0 0 2.8500 1.1900 0.0000 C 0 0 0 0 0 0 2.6100 2.1300 0.0000 C 0 0 0 0 0 0 1.6600 2.3800 0.0000 C 0 0 0 0 0 0 0.9800 1.6900 0.0000 C 0 0 0 0 0 0 3.2900 2.8100 0.0000 C 0 0 0 0 0 0 4.2200 2.5600 0.0000 C 0 0 0 0 0 0 4.4700 1.6200 0.0000 C 0 0 0 0 0 0 3.7900 0.9300 0.0000 C 0 0 0 0 0 0 0.7900 -0.8700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 2 0 2 3 1 0 2 11 2 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 12 13 1 0 13 14 1 0 13 24 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 1 0 16 23 2 0 17 18 1 0 17 20 2 0 18 19 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (4295) ST093462 > (4295) C21H15NO2 > (4295) 313.355651855469 > (4295) > (4295) 54 > (4295) G > (4295) 8 > (4295) MyriaScreenII > (4295) http://myriascreen.com/ > (4295) C1(/C(N(C)c2c1cccc2)=O)=C/C(c1cc2ccccc2cc1)=O > (4295) 1-methyl-3-(2-(2-naphthyl)-2-oxoethylidene)benzo[d]azolidin-2-one > (4295) 3 > (4295) 4 > (4295) 2 > (4295) -5.06850099563599 > (4295) 4.9205961227417 > (4295) 2 > (4295) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.1700 -0.0400 0.0000 C 0 0 0 0 0 0 -0.1700 -1.0100 0.0000 C 0 0 0 0 0 0 -1.0100 -1.5000 0.0000 N 0 0 0 0 0 0 -1.8600 -1.0100 0.0000 C 0 0 0 0 0 0 -1.8500 -0.0400 0.0000 C 0 0 0 0 0 0 -2.6900 0.4500 0.0000 C 0 0 0 0 0 0 -3.5200 -0.0400 0.0000 C 0 0 0 0 0 0 -3.5200 -1.0100 0.0000 C 0 0 0 0 0 0 -2.6900 -1.4900 0.0000 C 0 0 0 0 0 0 -1.0100 -2.4600 0.0000 C 0 0 0 0 0 0 0.6700 -1.4900 0.0000 O 0 0 0 0 0 0 0.5200 0.6500 0.0000 C 0 0 0 0 0 0 1.4500 0.3900 0.0000 C 0 0 0 0 0 0 2.1300 1.0700 0.0000 C 0 0 0 0 0 0 3.0800 0.9200 0.0000 S 0 0 0 0 0 0 3.5200 1.7800 0.0000 C 0 0 0 0 0 0 2.8400 2.4600 0.0000 C 0 0 0 0 0 0 1.9800 2.0200 0.0000 C 0 0 0 0 0 0 1.6900 -0.5400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 2 0 2 3 1 0 2 11 2 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 12 13 1 0 13 14 1 0 13 19 2 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (4296) ST093463 > (4296) C15H11NO2S > (4296) 269.323883056641 > (4296) > (4296) 54 > (4296) H > (4296) 8 > (4296) MyriaScreenII > (4296) http://myriascreen.com/ > (4296) C1(/C(N(C)c2c1cccc2)=O)=C/C(c1sccc1)=O > (4296) 1-methyl-3-(2-oxo-2-(2-thienyl)ethylidene)benzo[d]azolidin-2-one > (4296) 3 > (4296) 4 > (4296) 2 > (4296) -4.28578472137451 > (4296) 3.49646997451782 > (4296) 2 > (4296) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.2000 0.4600 0.0000 C 0 0 0 0 0 0 -0.6100 1.2800 0.0000 N 0 0 0 0 0 0 -1.2100 2.0900 0.0000 C 0 0 0 0 0 0 -0.9100 3.0400 0.0000 O 0 0 0 0 0 0 -2.1600 1.7700 0.0000 C 0 0 0 0 0 0 -2.1600 0.7600 0.0000 C 0 0 0 0 0 0 -3.0200 0.2600 0.0000 C 0 0 0 0 0 0 -3.8900 0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 1.7600 0.0000 C 0 0 0 0 0 0 -3.0300 2.2700 0.0000 C 0 0 0 0 0 0 0.3900 1.2800 0.0000 C 0 0 0 0 0 0 0.8900 0.4200 0.0000 C 0 0 0 0 0 0 1.8900 0.4200 0.0000 O 0 0 0 0 0 0 2.4000 -0.4400 0.0000 C 0 0 0 0 0 0 3.3900 -0.4300 0.0000 C 0 0 0 0 0 0 3.9000 -1.2900 0.0000 C 0 0 0 0 0 0 3.4000 -2.1600 0.0000 C 0 0 0 0 0 0 2.4000 -2.1700 0.0000 C 0 0 0 0 0 0 1.9000 -1.3100 0.0000 C 0 0 0 0 0 0 0.9100 -1.3100 0.0000 C 0 0 0 0 0 0 0.4200 -2.1800 0.0000 C 0 0 0 0 0 0 0.9200 -3.0400 0.0000 C 0 0 0 0 0 0 1.9200 -3.0300 0.0000 C 0 0 0 0 0 0 -0.8900 -0.4900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 2 0 2 3 1 0 2 11 1 0 3 4 2 0 3 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (4297) ST093464 > (4297) C20H15NO3 > (4297) 317.344055175781 > (4297) > (4297) 54 > (4297) A > (4297) 9 > (4297) MyriaScreenII > (4297) http://myriascreen.com/ > (4297) C1(N(CCOc2c3c(ccc2)cccc3)C(c2c1cccc2)=O)=O > (4297) 2-(2-naphthyloxyethyl)benzo[c]azoline-1,3-dione > (4297) 4 > (4297) 4 > (4297) 3 > (4297) -4.48035860061646 > (4297) 3.03898525238037 > (4297) 3 > (4297) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -1.0700 -0.4100 0.0000 N 0 0 0 0 0 0 -1.8700 0.1700 0.0000 C 0 0 0 0 0 0 -2.6800 -0.4100 0.0000 S 0 0 0 0 0 0 -2.3800 -1.3700 0.0000 C 0 0 0 0 0 0 -1.3700 -1.3700 0.0000 C 0 0 0 0 0 0 -0.7800 -2.1800 0.0000 O 0 0 0 0 0 0 -2.7400 0.6700 0.0000 C 0 0 0 0 0 0 -2.7400 1.6700 0.0000 C 0 0 0 0 0 0 -1.8800 2.1800 0.0000 C 0 0 0 0 0 0 -1.0200 1.6700 0.0000 C 0 0 0 0 0 0 -1.0200 0.6700 0.0000 C 0 0 0 0 0 0 -0.1100 -0.1100 0.0000 C 0 0 0 0 0 0 0.6300 -0.7800 0.0000 C 0 0 0 0 0 0 1.5800 -0.4700 0.0000 C 0 0 0 0 0 0 1.7800 0.5100 0.0000 C 0 0 0 0 0 0 1.0400 1.1800 0.0000 C 0 0 0 0 0 0 0.0900 0.8700 0.0000 C 0 0 0 0 0 0 2.7400 0.8200 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 7 1 0 2 11 1 0 3 4 1 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (4298) ST093472 > (4298) C14H16ClNOS > (4298) 281.805877685547 > (4298) > (4298) 54 > (4298) B > (4298) 9 > (4298) MyriaScreenII > (4298) http://myriascreen.com/ > (4298) N1(C2(SCC1=O)CCCCC2)c1ccc(cc1)Cl > (4298) 1-(4-chlorophenyl)-4-thia-1-azaspiro[4.5]decan-2-one > (4298) 2 > (4298) 4 > (4298) 0 > (4298) -4.71086025238037 > (4298) 4.82479763031006 > (4298) 1 > (4298) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.4400 -0.9100 0.0000 N 0 0 0 0 0 0 -2.2500 -0.3300 0.0000 C 0 0 0 0 0 0 -3.0500 -0.9100 0.0000 S 0 0 0 0 0 0 -2.7500 -1.8700 0.0000 C 0 0 0 0 0 0 -1.7500 -1.8700 0.0000 C 0 0 0 0 0 0 -1.1500 -2.6800 0.0000 O 0 0 0 0 0 0 -1.3900 0.1700 0.0000 C 0 0 0 0 0 0 -1.3900 1.1700 0.0000 C 0 0 0 0 0 0 -2.2500 1.6800 0.0000 C 0 0 0 0 0 0 -3.1100 1.1700 0.0000 C 0 0 0 0 0 0 -3.1100 0.1700 0.0000 C 0 0 0 0 0 0 -2.2500 2.6800 0.0000 C 0 0 0 0 0 0 -0.4800 -0.6100 0.0000 C 0 0 0 0 0 0 0.2600 -1.2800 0.0000 C 0 0 0 0 0 0 1.2100 -0.9700 0.0000 C 0 0 0 0 0 0 1.4100 0.0100 0.0000 C 0 0 0 0 0 0 0.6600 0.6800 0.0000 C 0 0 0 0 0 0 -0.2800 0.3700 0.0000 C 0 0 0 0 0 0 2.3700 0.3200 0.0000 O 0 0 0 0 0 0 3.1100 -0.3500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 2 3 1 0 2 7 1 0 2 11 1 0 3 4 1 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 12 1 0 10 11 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 M END > (4299) ST093477 > (4299) C16H21NO2S > (4299) 291.414276123047 > (4299) > (4299) 54 > (4299) C > (4299) 9 > (4299) MyriaScreenII > (4299) http://myriascreen.com/ > (4299) N1(C2(SCC1=O)CCC(C)CC2)c1ccc(cc1)OC > (4299) 1-(4-methoxyphenyl)-8-methyl-4-thia-1-azaspiro[4.5]decan-2-one > (4299) 3 > (4299) 4 > (4299) 0 > (4299) -4.77394342422485 > (4299) 4.64698934555054 > (4299) 2 > (4299) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 3.1100 -0.6400 0.0000 C 0 0 0 0 0 0 2.2400 -1.1400 0.0000 C 0 0 0 0 0 0 1.3800 -0.6400 0.0000 C 0 0 0 0 0 0 1.3800 0.3500 0.0000 N 0 0 0 0 0 0 0.5100 0.8500 0.0000 C 0 0 0 0 0 0 -0.3500 0.3500 0.0000 N 0 0 0 0 0 0 -1.2200 0.8400 0.0000 C 0 0 0 0 0 0 -2.0900 0.3400 0.0000 C 0 0 0 0 0 0 -2.9600 0.8400 0.0000 C 0 0 0 0 0 0 -3.8200 0.3300 0.0000 C 0 0 0 0 0 0 -3.8200 -0.6700 0.0000 C 0 0 0 0 0 0 -2.9600 -1.1700 0.0000 C 0 0 0 0 0 0 -2.0900 -0.6700 0.0000 C 0 0 0 0 0 0 -4.6900 -1.1700 0.0000 Cl 0 0 0 0 0 0 -1.2300 1.8400 0.0000 O 0 0 0 0 0 0 2.2300 0.8600 0.0000 C 0 0 0 0 0 0 3.1100 0.3600 0.0000 C 0 0 0 0 0 0 4.0200 -0.2400 0.0000 O 0 0 0 0 0 0 4.6900 -0.9800 0.0000 C 0 0 0 0 0 0 4.1900 -1.8400 0.0000 C 0 0 0 0 0 0 3.2200 -1.6400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 21 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 15 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (4300) ST093480 > (4300) C15H19ClN2O3 > (4300) 310.780242919922 > (4300) > (4300) 54 > (4300) D > (4300) 9 > (4300) MyriaScreenII > (4300) http://myriascreen.com/ > (4300) C12(CCN(CC1)CNC(c1ccc(cc1)Cl)=O)OCCO2 > (4300) N-[(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)methyl](4-chlorophenyl)carboxamide > (4300) 5 > (4300) 4 > (4300) 1 > (4300) -3.88779735565186 > (4300) 1.96710324287415 > (4300) 3 > (4300) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.3800 0.4300 0.0000 C 0 0 0 0 0 0 0.5800 1.0100 0.0000 N 0 0 0 0 0 0 -0.2200 0.4300 0.0000 C 0 0 0 0 0 0 0.0800 -0.5100 0.0000 N 0 0 0 0 0 0 1.0600 -0.5100 0.0000 C 0 0 0 0 0 0 1.7200 -1.2500 0.0000 C 0 0 0 0 0 0 2.6900 -1.0500 0.0000 C 0 0 0 0 0 0 3.0100 -0.1100 0.0000 C 0 0 0 0 0 0 2.3400 0.6300 0.0000 C 0 0 0 0 0 0 2.6600 1.5700 0.0000 O 0 0 0 0 0 0 2.7700 -2.0000 0.0000 C 0 0 0 0 0 0 3.9700 -1.2600 0.0000 C 0 0 0 0 0 0 -1.1500 0.7400 0.0000 C 0 0 0 0 0 0 -1.3600 1.7000 0.0000 C 0 0 0 0 0 0 -2.2900 2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 1.3500 0.0000 C 0 0 0 0 0 0 -2.8200 0.3700 0.0000 C 0 0 0 0 0 0 -1.8800 0.0700 0.0000 C 0 0 0 0 0 0 -3.9700 1.6500 0.0000 Br 0 0 0 0 0 0 0.5800 2.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 2 20 1 0 3 4 2 0 3 13 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 7 12 1 0 8 9 1 0 9 10 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (4301) ST093486 > (4301) C15H15BrN2O2 > (4301) 335.200378417969 > (4301) > (4301) 54 > (4301) E > (4301) 9 > (4301) MyriaScreenII > (4301) http://myriascreen.com/ > (4301) c12n(c(c3ccc(cc3)Br)nc1CC(CC2=O)(C)C)O > (4301) 2-(4-bromophenyl)-3-hydroxy-6,6-dimethyl-3,5,6,7-tetrahydrobenzimidazol-4-one > (4301) 4 > (4301) 4 > (4301) 1 > (4301) -4.54045915603638 > (4301) 4.41430807113647 > (4301) 2 > (4301) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 1.4800 0.1300 0.0000 C 0 0 0 0 0 0 0.6800 0.7100 0.0000 N 0 0 0 0 0 0 -0.1100 0.1300 0.0000 C 0 0 0 0 0 0 0.1800 -0.8100 0.0000 N 0 0 0 0 0 0 1.1700 -0.8100 0.0000 C 0 0 0 0 0 0 1.8200 -1.5500 0.0000 C 0 0 0 0 0 0 2.7900 -1.3600 0.0000 C 0 0 0 0 0 0 3.1100 -0.4100 0.0000 C 0 0 0 0 0 0 2.4500 0.3300 0.0000 C 0 0 0 0 0 0 2.7600 1.2700 0.0000 O 0 0 0 0 0 0 4.0700 -1.5600 0.0000 C 0 0 0 0 0 0 2.8800 -2.3100 0.0000 C 0 0 0 0 0 0 -1.0500 0.4300 0.0000 C 0 0 0 0 0 0 -1.2600 1.4000 0.0000 C 0 0 0 0 0 0 -2.1900 1.7000 0.0000 C 0 0 0 0 0 0 -2.9300 1.0400 0.0000 C 0 0 0 0 0 0 -2.7200 0.0700 0.0000 C 0 0 0 0 0 0 -1.7800 -0.2300 0.0000 C 0 0 0 0 0 0 -3.8700 1.3500 0.0000 C 0 0 0 0 0 0 -4.0700 2.3100 0.0000 C 0 0 0 0 0 0 0.6800 1.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 2 21 1 0 3 4 2 0 3 13 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 7 12 1 0 8 9 1 0 9 10 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 M END > (4302) ST093488 > (4302) C17H20N2O2 > (4302) 284.358093261719 > (4302) > (4302) 54 > (4302) F > (4302) 9 > (4302) MyriaScreenII > (4302) http://myriascreen.com/ > (4302) c12n(c(c3ccc(cc3)CC)nc1CC(CC2=O)(C)C)O > (4302) 2-(4-ethylphenyl)-3-hydroxy-6,6-dimethyl-3,5,6,7-tetrahydrobenzimidazol-4-one > (4302) 4 > (4302) 4 > (4302) 1 > (4302) -4.67968511581421 > (4302) 4.69562721252441 > (4302) 2 > (4302) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 1.6400 -0.3800 0.0000 C 0 0 0 0 0 0 0.8400 0.2000 0.0000 N 0 0 0 0 0 0 0.0400 -0.3800 0.0000 C 0 0 0 0 0 0 0.3400 -1.3200 0.0000 N 0 0 0 0 0 0 1.3300 -1.3200 0.0000 C 0 0 0 0 0 0 1.9800 -2.0600 0.0000 C 0 0 0 0 0 0 2.9600 -1.8700 0.0000 C 0 0 0 0 0 0 3.2800 -0.9200 0.0000 C 0 0 0 0 0 0 2.6100 -0.1800 0.0000 C 0 0 0 0 0 0 2.9300 0.7600 0.0000 O 0 0 0 0 0 0 3.0400 -2.8200 0.0000 C 0 0 0 0 0 0 4.2400 -2.0700 0.0000 C 0 0 0 0 0 0 -0.9000 -0.0700 0.0000 C 0 0 0 0 0 0 -1.1000 0.8900 0.0000 C 0 0 0 0 0 0 -2.0400 1.1900 0.0000 C 0 0 0 0 0 0 -2.7800 0.5300 0.0000 C 0 0 0 0 0 0 -2.5700 -0.4400 0.0000 C 0 0 0 0 0 0 -1.6300 -0.7400 0.0000 C 0 0 0 0 0 0 -3.3000 -1.1000 0.0000 O 0 0 0 0 0 0 -4.2400 -0.8000 0.0000 C 0 0 0 0 0 0 -3.7200 0.8400 0.0000 O 0 0 0 0 0 0 -3.9200 1.8000 0.0000 C 0 0 0 0 0 0 -2.2500 2.1600 0.0000 O 0 0 0 0 0 0 -1.5100 2.8200 0.0000 C 0 0 0 0 0 0 0.8400 1.1900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 2 25 1 0 3 4 2 0 3 13 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 7 12 1 0 8 9 1 0 9 10 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 23 1 0 16 17 1 0 16 21 1 0 17 18 2 0 17 19 1 0 19 20 1 0 21 22 1 0 23 24 1 0 M END > (4303) ST093489 > (4303) C18H22N2O5 > (4303) 346.383148193359 > (4303) > (4303) 54 > (4303) G > (4303) 9 > (4303) MyriaScreenII > (4303) http://myriascreen.com/ > (4303) c12n(c(c3cc(OC)c(c(c3)OC)OC)nc1CC(CC2=O)(C)C)O > (4303) 3-hydroxy-6,6-dimethyl-2-(3,4,5-trimethoxyphenyl)-3,5,6,7-tetrahydrobenzimidaz ol-4-one > (4303) 7 > (4303) 4 > (4303) 3 > (4303) -4.44079256057739 > (4303) 3.34762954711914 > (4303) 5 > (4303) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 1.6700 4.0000 0.0000 C 0 0 0 0 0 0 0.8100 4.5000 0.0000 C 0 0 0 0 0 0 -0.0600 4.0100 0.0000 C 0 0 0 0 0 0 -0.0600 3.0100 0.0000 C 0 0 0 0 0 0 0.8100 2.5000 0.0000 C 0 0 0 0 0 0 1.6700 3.0100 0.0000 C 0 0 0 0 0 0 0.8100 1.5100 0.0000 N 0 0 0 0 0 0 1.6800 1.0100 0.0000 C 0 0 0 0 0 0 2.3000 0.3000 0.0000 C 0 0 0 0 0 0 2.4200 -0.6100 0.0000 C 0 0 0 0 0 0 3.5100 -0.9100 0.0000 C 0 0 0 0 0 0 2.8200 -0.1800 0.0000 C 0 0 0 0 0 0 2.7200 0.8000 0.0000 C 0 0 0 0 0 0 1.9100 -0.6500 0.0000 C 0 0 0 0 0 0 0.8900 -0.4200 0.0000 C 0 0 0 0 0 0 1.5600 -1.0600 0.0000 C 0 0 0 0 0 0 0.8000 0.5600 0.0000 C 0 0 0 0 0 0 0.8100 5.5100 0.0000 N 0 0 0 0 0 0 1.6700 6.0100 0.0000 O 0 0 0 0 0 0 -0.0600 6.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 13 1 0 8 17 1 0 9 10 1 0 10 11 1 0 10 16 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 18 19 2 0 18 20 1 0 M CHG 2 18 1 20 -1 M END > (4304) ST093496 > (4304) C16H20N2O2 > (4304) 272.347076416016 > (4304) > (4304) 54 > (4304) H > (4304) 9 > (4304) MyriaScreenII > (4304) http://myriascreen.com/ > (4304) c1cc(NC23CC4CC(C2)CC(C3)C4)ccc1[N+](=O)[O-] > (4304) adamantanyl(4-nitrophenyl)amine > (4304) 4 > (4304) 4 > (4304) 0 > (4304) -4.74092721939087 > (4304) 5.31689262390137 > (4304) 2 > (4304) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 -0.4200 -4.3000 0.0000 C 0 0 0 0 0 0 0.4500 -3.8000 0.0000 C 0 0 0 0 0 0 0.4500 -2.8000 0.0000 C 0 0 0 0 0 0 -0.4200 -2.3000 0.0000 C 0 0 0 0 0 0 -1.2900 -2.8000 0.0000 C 0 0 0 0 0 0 -1.2800 -3.8000 0.0000 C 0 0 0 0 0 0 -2.1500 -4.3100 0.0000 N 0 0 0 0 0 0 -3.0200 -3.8200 0.0000 O 0 0 0 0 0 0 -2.1500 -5.3100 0.0000 O 0 0 0 0 0 0 -0.4200 -1.3000 0.0000 N 0 0 0 0 0 0 0.4400 -0.8000 0.0000 C 0 0 0 0 0 0 1.3700 -0.6100 0.0000 C 0 0 0 0 0 0 2.2100 -0.9700 0.0000 C 0 0 0 0 0 0 3.0300 -0.1800 0.0000 C 0 0 0 0 0 0 2.0400 -0.4100 0.0000 C 0 0 0 0 0 0 1.1400 0.0000 0.0000 C 0 0 0 0 0 0 2.0000 -1.4400 0.0000 C 0 0 0 0 0 0 1.2800 -2.2100 0.0000 C 0 0 0 0 0 0 2.1700 -1.9400 0.0000 C 0 0 0 0 0 0 0.3900 -1.7900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 11 12 1 0 11 16 1 0 11 20 1 0 12 13 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 M CHG 2 7 1 9 -1 M END > (4305) ST093497 > (4305) C16H20N2O2 > (4305) 272.347076416016 > (4305) > (4305) 54 > (4305) A > (4305) 10 > (4305) MyriaScreenII > (4305) http://myriascreen.com/ > (4305) c1c(cc(NC23CC4CC(C2)CC(C3)C4)cc1)[N+](=O)[O-] > (4305) adamantanyl(3-nitrophenyl)amine > (4305) 4 > (4305) 4 > (4305) 0 > (4305) -4.7534556388855 > (4305) 5.34427690505981 > (4305) 2 > (4305) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 -3.2500 0.5000 0.0000 C 0 0 0 0 0 0 -3.2500 -0.5100 0.0000 C 0 0 0 0 0 0 -2.3900 -1.0000 0.0000 O 0 0 0 0 0 0 -1.5300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.5200 0.5000 0.0000 C 0 0 0 0 0 0 -2.3900 1.0000 0.0000 O 0 0 0 0 0 0 -0.6600 0.9900 0.0000 C 0 0 0 0 0 0 0.2000 0.5000 0.0000 C 0 0 0 0 0 0 0.2100 -0.5000 0.0000 C 0 0 0 0 0 0 -0.6600 -1.0000 0.0000 C 0 0 0 0 0 0 1.1600 -0.8100 0.0000 N 0 0 0 0 0 0 1.7500 0.0100 0.0000 C 0 0 0 0 0 0 1.1500 0.8200 0.0000 N 0 0 0 0 0 0 2.7500 0.0100 0.0000 C 0 0 0 0 0 0 3.2500 -0.8500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 8 13 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 M END > (4306) ST093498 > (4306) C10H10N2O3 > (4306) 206.201080322266 > (4306) > (4306) 54 > (4306) B > (4306) 10 > (4306) MyriaScreenII > (4306) http://myriascreen.com/ > (4306) C1COc2c(cc3c(c2)[nH]c(n3)CO)O1 > (4306) 6H,7H-1,4-dioxino[5,6-f]benzimidazol-2-ylmethan-1-ol > (4306) 5 > (4306) 4 > (4306) 1 > (4306) -3.00624990463257 > (4306) 0.961278021335602 > (4306) 3 > (4306) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -2.9500 1.7600 0.0000 C 0 0 0 0 0 0 -2.9500 0.7600 0.0000 C 0 0 0 0 0 0 -2.0800 0.2600 0.0000 C 0 0 0 0 0 0 -1.2200 0.7600 0.0000 C 0 0 0 0 0 0 -1.2200 1.7700 0.0000 C 0 0 0 0 0 0 -2.0900 2.2600 0.0000 C 0 0 0 0 0 0 -0.3600 2.2700 0.0000 C 0 0 0 0 0 0 0.5100 1.7700 0.0000 N 0 0 0 0 0 0 0.5100 0.7600 0.0000 C 0 0 0 0 0 0 -0.3600 0.2600 0.0000 N 0 0 0 0 0 0 1.3800 0.2600 0.0000 S 0 0 0 0 0 0 1.3800 -0.7400 0.0000 C 0 0 0 0 0 0 2.2400 -1.2400 0.0000 C 0 0 0 0 0 0 2.3400 -2.2300 0.0000 O 0 0 0 0 0 0 3.3200 -2.4400 0.0000 C 0 0 0 0 0 0 3.8200 -1.5800 0.0000 O 0 0 0 0 0 0 3.1500 -0.8300 0.0000 C 0 0 0 0 0 0 3.3600 0.1500 0.0000 C 0 0 0 0 0 0 3.7200 -3.3500 0.0000 O 0 0 0 0 0 0 1.2600 2.4400 0.0000 N 0 0 0 0 0 0 0.8500 3.3500 0.0000 C 0 0 0 0 0 0 -0.1500 3.2500 0.0000 C 0 0 0 0 0 0 -3.8200 0.2700 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 23 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 22 2 0 8 9 1 0 8 20 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 1 0 20 21 2 0 21 22 1 0 M END > (4307) ST093499 > (4307) C15H10ClN3O3S > (4307) 347.781524658203 > (4307) > (4307) 54 > (4307) C > (4307) 10 > (4307) MyriaScreenII > (4307) http://myriascreen.com/ > (4307) c1c(cc2nc(SCc3oc(oc3C)=O)n3nccc3c2c1)Cl > (4307) 5-[(3-chloro(7-hydropyrazolo[1,5-c]quinazolin-6-ylthio))methyl]-4-methyl-1,3-d ioxolen-2-one > (4307) 6 > (4307) 4 > (4307) 3 > (4307) -4.68679475784302 > (4307) 4.02772092819214 > (4307) 3 > (4307) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -1.8600 -1.1600 0.0000 C 0 0 0 0 0 0 -1.0000 -0.6600 0.0000 C 0 0 0 0 0 0 -1.0000 0.3400 0.0000 C 0 0 0 0 0 0 -1.8700 0.8400 0.0000 C 0 0 0 0 0 0 -2.7300 0.3400 0.0000 C 0 0 0 0 0 0 -2.7300 -0.6600 0.0000 C 0 0 0 0 0 0 -3.6000 -1.1600 0.0000 O 0 0 0 0 0 0 -4.4600 -0.6500 0.0000 C 0 0 0 0 0 0 -4.4600 0.3500 0.0000 C 0 0 0 0 0 0 -3.5900 0.8400 0.0000 N 0 0 0 0 0 0 -5.3200 0.8500 0.0000 O 0 0 0 0 0 0 -0.1400 0.8500 0.0000 S 0 0 0 0 0 0 0.3700 -0.0200 0.0000 N 0 0 0 0 0 0 1.3700 -0.0200 0.0000 C 0 0 0 0 0 0 1.8700 -0.8900 0.0000 C 0 0 0 0 0 0 2.8700 -0.8900 0.0000 C 0 0 0 0 0 0 3.3700 -0.0200 0.0000 C 0 0 0 0 0 0 2.8600 0.8500 0.0000 C 0 0 0 0 0 0 1.8600 0.8400 0.0000 C 0 0 0 0 0 0 4.3400 -0.2200 0.0000 C 0 0 0 0 0 0 4.4500 -1.2100 0.0000 C 0 0 0 0 0 0 3.5400 -1.6200 0.0000 N 0 0 0 0 0 0 5.3200 -1.7100 0.0000 O 0 0 0 0 0 0 0.7300 1.3500 0.0000 O 0 0 0 0 0 0 -0.6300 1.7100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 12 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 12 13 1 0 12 24 2 0 12 25 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 22 1 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 21 22 1 0 21 23 2 0 M END > (4308) ST093501 > (4308) C16H13N3O5S > (4308) 359.362426757813 > (4308) > (4308) 54 > (4308) D > (4308) 10 > (4308) MyriaScreenII > (4308) http://myriascreen.com/ > (4308) c1c2OCC(Nc2cc(S(Nc2cc3c(cc2)CC(N3)=O)(=O)=O)c1)=O > (4308) 6-{[(2-oxoindolin-6-yl)amino]sulfonyl}-2H,4H-benzo[e]1,4-oxazin-3-one > (4308) 8 > (4308) 4 > (4308) 1 > (4308) -3.2174961566925 > (4308) -9.01798754930496E-02 > (4308) 5 > (4308) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.4900 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5200 0.0000 C 0 0 0 0 0 0 -2.5900 -1.0200 0.0000 C 0 0 0 0 0 0 -1.7200 -0.5200 0.0000 C 0 0 0 0 0 0 -1.7300 0.4900 0.0000 C 0 0 0 0 0 0 -2.6000 0.9900 0.0000 C 0 0 0 0 0 0 -0.8600 0.9900 0.0000 O 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.4900 0.0000 C 0 0 0 0 0 0 1.7300 0.5100 0.0000 C 0 0 0 0 0 0 0.8600 1.0000 0.0000 C 0 0 0 0 0 0 2.5900 1.0200 0.0000 C 0 0 0 0 0 0 3.4600 0.5200 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 M END > (4309) ST093505 > (4309) C13H13NO > (4309) 199.252365112305 > (4309) HCl > (4309) 54 > (4309) E > (4309) 10 > (4309) MyriaScreenII > (4309) http://myriascreen.com/ > (4309) c1cc(ccc1)Oc1cccc(c1)CN > (4309) (3-phenoxyphenyl)methylamine > (4309) 2 > (4309) 4 > (4309) 2 > (4309) -3.78331470489502 > (4309) 3.1121461391449 > (4309) 1 > (4309) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -1.5400 2.6700 0.0000 C 0 0 0 0 0 0 -1.5400 1.6700 0.0000 C 0 0 0 0 0 0 -0.6700 1.1700 0.0000 C 0 0 0 0 0 0 0.2000 1.6700 0.0000 C 0 0 0 0 0 0 0.1900 2.6700 0.0000 C 0 0 0 0 0 0 -0.6800 3.1700 0.0000 C 0 0 0 0 0 0 1.1400 2.9900 0.0000 N 0 0 0 0 0 0 1.7300 2.1800 0.0000 C 0 0 0 0 0 0 1.1500 1.3700 0.0000 N 0 0 0 0 0 0 1.4600 0.4200 0.0000 C 0 0 0 0 0 0 0.8000 -0.3300 0.0000 C 0 0 0 0 0 0 1.1100 -1.2800 0.0000 C 0 0 0 0 0 0 0.4500 -2.0200 0.0000 C 0 0 0 0 0 0 0.7600 -2.9700 0.0000 C 0 0 0 0 0 0 1.7400 -3.1700 0.0000 C 0 0 0 0 0 0 2.4100 -2.4200 0.0000 C 0 0 0 0 0 0 2.0900 -1.4700 0.0000 C 0 0 0 0 0 0 -2.4100 3.1700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (4310) ST093509 > (4310) C15H15N3 > (4310) 237.304321289063 > (4310) HCl > (4310) 54 > (4310) F > (4310) 10 > (4310) MyriaScreenII > (4310) http://myriascreen.com/ > (4310) c1(cc2ncn(CCc3ccccc3)c2cc1)N > (4310) 1-(2-phenylethyl)benzimidazole-5-ylamine > (4310) 3 > (4310) 4 > (4310) 2 > (4310) -4.27187538146973 > (4310) 3.81571340560913 > (4310) 0 > (4310) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -2.5800 0.5500 0.0000 C 0 0 0 0 0 0 -2.5800 -0.4500 0.0000 C 0 0 0 0 0 0 -1.7200 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8500 -0.4500 0.0000 C 0 0 0 0 0 0 -0.8500 0.5600 0.0000 C 0 0 0 0 0 0 -1.7200 1.0500 0.0000 C 0 0 0 0 0 0 -1.7200 2.0500 0.0000 Br 0 0 0 0 0 0 0.0100 1.0600 0.0000 C 0 0 0 0 0 0 0.9200 0.6600 0.0000 N 0 0 0 0 0 0 1.5900 1.4100 0.0000 C 0 0 0 0 0 0 1.0900 2.2700 0.0000 N 0 0 0 0 0 0 0.1100 2.0600 0.0000 N 0 0 0 0 0 0 2.5800 1.3000 0.0000 S 0 0 0 0 0 0 1.1400 -0.3200 0.0000 C 0 0 0 0 0 0 0.3900 -0.9900 0.0000 C 0 0 0 0 0 0 0.6000 -1.9600 0.0000 C 0 0 0 0 0 0 1.5500 -2.2700 0.0000 C 0 0 0 0 0 0 2.2900 -1.6000 0.0000 C 0 0 0 0 0 0 2.0900 -0.6200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 12 2 0 9 10 1 0 9 14 1 0 10 11 2 0 10 13 1 0 11 12 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (4311) ST093511 > (4311) C14H16BrN3S > (4311) 338.271270751953 > (4311) > (4311) 54 > (4311) G > (4311) 10 > (4311) MyriaScreenII > (4311) http://myriascreen.com/ > (4311) c1c(c(c2nnc(n2C2CCCCC2)S)ccc1)Br > (4311) 5-(2-bromophenyl)-4-cyclohexyl-1,2,4-triazole-3-thiol > (4311) 3 > (4311) 4 > (4311) 3 > (4311) -4.83746242523193 > (4311) 5.07532358169556 > (4311) 0 > (4311) 0 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 -1.7000 0.5000 0.0000 C 0 0 0 0 0 0 -1.7000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8400 -1.0000 0.0000 C 0 0 0 0 0 0 0.0300 -0.5000 0.0000 C 0 0 0 0 0 0 0.0300 0.5100 0.0000 C 0 0 0 0 0 0 -0.8400 1.0000 0.0000 C 0 0 0 0 0 0 0.9800 0.8200 0.0000 N 0 0 0 0 0 0 1.5700 0.0100 0.0000 C 0 0 0 0 0 0 0.9800 -0.8000 0.0000 O 0 0 0 0 0 0 2.5700 0.0100 0.0000 N 0 0 0 0 0 0 -2.5700 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 M END > (4312) ST093516 > (4312) C8H8N2O > (4312) 148.164398193359 > (4312) > (4312) 54 > (4312) H > (4312) 10 > (4312) MyriaScreenII > (4312) http://myriascreen.com/ > (4312) c1(ccc2oc(nc2c1)N)C > (4312) 5-methylbenzoxazole-2-ylamine > (4312) 3 > (4312) 4 > (4312) 0 > (4312) -3.22013282775879 > (4312) 2.18709468841553 > (4312) 1 > (4312) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.1500 -0.3300 0.0000 C 0 0 0 0 0 0 -2.1500 -1.3300 0.0000 C 0 0 0 0 0 0 -1.2900 -1.8300 0.0000 C 0 0 0 0 0 0 -0.4200 -1.3300 0.0000 C 0 0 0 0 0 0 -0.4200 -0.3300 0.0000 C 0 0 0 0 0 0 -1.2900 0.1700 0.0000 C 0 0 0 0 0 0 0.4400 0.1700 0.0000 N 0 0 0 0 0 0 1.3600 -0.2300 0.0000 C 0 0 0 0 0 0 2.0200 0.5200 0.0000 N 0 0 0 0 0 0 1.5200 1.3800 0.0000 C 0 0 0 0 0 0 0.5400 1.1700 0.0000 C 0 0 0 0 0 0 -0.2000 1.8300 0.0000 O 0 0 0 0 0 0 3.0200 0.4200 0.0000 C 0 0 0 0 0 0 1.5700 -1.2100 0.0000 O 0 0 0 0 0 0 -3.0200 0.1700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 14 2 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 2 0 M END > (4313) ST093518 > (4313) C10H11N3O2 > (4313) 205.216354370117 > (4313) > (4313) 54 > (4313) A > (4313) 11 > (4313) MyriaScreenII > (4313) http://myriascreen.com/ > (4313) c1(N)cc(ccc1)N1C(CN(C1=O)C)=O > (4313) 3-(3-aminophenyl)-1-methyl-1,3-diazolidine-2,4-dione > (4313) 5 > (4313) 4 > (4313) 0 > (4313) -2.66344118118286 > (4313) -0.415474742650986 > (4313) 2 > (4313) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.9900 0.0000 C 0 0 0 0 0 0 -1.7300 -0.0100 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5100 0.0000 C 0 0 0 0 0 0 -0.0100 -0.0100 0.0000 C 0 0 0 0 0 0 -0.0100 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.4900 0.0000 C 0 0 0 0 0 0 0.8600 1.5000 0.0000 N 0 0 0 0 0 0 1.7300 0.9900 0.0000 C 0 0 0 0 0 0 1.7300 -0.0100 0.0000 C 0 0 0 0 0 0 0.8600 -0.5100 0.0000 O 0 0 0 0 0 0 2.6000 1.4900 0.0000 O 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.4900 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 3 4 2 0 3 12 1 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 11 2 0 9 10 1 0 M END > (4314) ST093524 > (4314) C9H10N2O2 > (4314) 178.190673828125 > (4314) > (4314) 54 > (4314) B > (4314) 11 > (4314) MyriaScreenII > (4314) http://myriascreen.com/ > (4314) c1(cc(c2OCC(Nc2c1)=O)C)N > (4314) 6-amino-8-methyl-2H,4H-benzo[e]1,4-oxazaperhydroin-3-one > (4314) 4 > (4314) 4 > (4314) 0 > (4314) -2.51636576652527 > (4314) 0.200983956456184 > (4314) 2 > (4314) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.0000 2.4900 0.0000 C 0 0 0 0 0 0 0.0000 1.4800 0.0000 C 0 0 0 0 0 0 0.8600 0.9800 0.0000 C 0 0 0 0 0 0 1.7300 1.4800 0.0000 C 0 0 0 0 0 0 1.7300 2.4900 0.0000 C 0 0 0 0 0 0 0.8600 2.9900 0.0000 C 0 0 0 0 0 0 2.6000 0.9800 0.0000 S 0 0 0 0 0 0 3.4700 0.4900 0.0000 O 0 0 0 0 0 0 3.1000 1.8500 0.0000 O 0 0 0 0 0 0 2.1000 0.1100 0.0000 N 0 0 0 0 0 0 2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 2.1000 -1.6200 0.0000 C 0 0 0 0 0 0 1.1000 -1.6100 0.0000 C 0 0 0 0 0 0 0.6000 -0.7500 0.0000 C 0 0 0 0 0 0 1.1100 0.1200 0.0000 C 0 0 0 0 0 0 0.6000 -2.4700 0.0000 C 0 0 0 0 0 0 1.0900 -3.3400 0.0000 C 0 0 0 0 0 0 2.1000 -3.3500 0.0000 C 0 0 0 0 0 0 2.6000 -2.4800 0.0000 C 0 0 0 0 0 0 -0.8600 2.9800 0.0000 N 0 0 0 0 0 0 -0.8600 3.9900 0.0000 S 0 0 0 0 0 0 -1.8600 3.9900 0.0000 O 0 0 0 0 0 0 -0.8700 4.9900 0.0000 N 0 0 0 0 0 0 0.0000 5.4900 0.0000 C 0 0 0 0 0 0 -1.7300 5.4900 0.0000 C 0 0 0 0 0 0 0.1300 3.9900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 2 0 12 19 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 1 0 21 22 2 0 21 23 1 0 21 26 2 0 23 24 1 0 23 25 1 0 M END > (4315) ST093526 > (4315) C17H21N3O4S2 > (4315) 395.503570556641 > (4315) > (4315) 54 > (4315) C > (4315) 11 > (4315) MyriaScreenII > (4315) http://myriascreen.com/ > (4315) c1(NS(N(C)C)(=O)=O)ccc(S(N2Cc3c(CC2)cccc3)(=O)=O)cc1 > (4315) 2-[(4-{[(dimethylamino)sulfonyl]amino}phenyl)sulfonyl]-1,2,3,4-tetrahydroisoqu inoline > (4315) 7 > (4315) 4 > (4315) 0 > (4315) -4.62144660949707 > (4315) 2.89915823936462 > (4315) 4 > (4315) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 0.0000 2.4900 0.0000 C 0 0 0 0 0 0 0.0000 1.4800 0.0000 C 0 0 0 0 0 0 0.8600 0.9800 0.0000 C 0 0 0 0 0 0 1.7300 1.4800 0.0000 C 0 0 0 0 0 0 1.7300 2.4900 0.0000 C 0 0 0 0 0 0 0.8600 2.9900 0.0000 C 0 0 0 0 0 0 2.6000 0.9900 0.0000 S 0 0 0 0 0 0 2.1000 0.1200 0.0000 N 0 0 0 0 0 0 2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 2.1000 -1.6200 0.0000 C 0 0 0 0 0 0 1.1000 -1.6100 0.0000 C 0 0 0 0 0 0 0.6000 -2.4800 0.0000 C 0 0 0 0 0 0 1.1000 -3.3500 0.0000 C 0 0 0 0 0 0 2.1100 -3.3400 0.0000 C 0 0 0 0 0 0 2.6000 -2.4700 0.0000 N 0 0 0 0 0 0 3.4600 0.4900 0.0000 O 0 0 0 0 0 0 3.1000 1.8500 0.0000 O 0 0 0 0 0 0 -0.8600 2.9900 0.0000 N 0 0 0 0 0 0 -1.7300 2.4800 0.0000 S 0 0 0 0 0 0 -2.2400 3.3500 0.0000 O 0 0 0 0 0 0 -2.6000 1.9900 0.0000 N 0 0 0 0 0 0 -2.6000 0.9900 0.0000 C 0 0 0 0 0 0 -3.4600 2.4900 0.0000 C 0 0 0 0 0 0 -1.2400 1.6200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 16 2 0 7 17 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 18 19 1 0 19 20 2 0 19 21 1 0 19 24 2 0 21 22 1 0 21 23 1 0 M END > (4316) ST093530 > (4316) C14H18N4O4S2 > (4316) 370.453491210938 > (4316) > (4316) 54 > (4316) D > (4316) 11 > (4316) MyriaScreenII > (4316) http://myriascreen.com/ > (4316) c1(ccc(cc1)S(NCc1ccccn1)(=O)=O)NS(=O)(N(C)C)=O > (4316) [(4-{[(dimethylamino)sulfonyl]amino}phenyl)sulfonyl](2-pyridylmethyl)amine > (4316) 8 > (4316) 4 > (4316) 2 > (4316) -3.81171131134033 > (4316) 0.940001904964447 > (4316) 4 > (4316) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.2200 0.4100 0.0000 C 0 0 0 0 0 0 -1.2200 -0.6000 0.0000 C 0 0 0 0 0 0 -0.3500 -1.1000 0.0000 C 0 0 0 0 0 0 0.5100 -0.6000 0.0000 C 0 0 0 0 0 0 0.5100 0.4100 0.0000 C 0 0 0 0 0 0 -0.3600 0.9100 0.0000 C 0 0 0 0 0 0 1.3700 0.9100 0.0000 C 0 0 0 0 0 0 2.2900 0.5100 0.0000 N 0 0 0 0 0 0 2.9500 1.2500 0.0000 C 0 0 0 0 0 0 2.4500 2.1200 0.0000 N 0 0 0 0 0 0 1.4700 1.9100 0.0000 N 0 0 0 0 0 0 2.5000 -0.4700 0.0000 C 0 0 0 0 0 0 1.7600 -1.1400 0.0000 C 0 0 0 0 0 0 1.9700 -2.1200 0.0000 C 0 0 0 0 0 0 -2.0900 0.9100 0.0000 N 0 0 0 0 0 0 -2.0900 1.9100 0.0000 O 0 0 0 0 0 0 -2.9500 0.4000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 8 12 1 0 9 10 2 0 10 11 1 0 12 13 1 0 13 14 2 0 15 16 2 0 15 17 1 0 M CHG 2 15 1 17 -1 M END > (4317) ST093537 > (4317) C11H10N4O2 > (4317) 230.226165771484 > (4317) > (4317) 54 > (4317) E > (4317) 11 > (4317) MyriaScreenII > (4317) http://myriascreen.com/ > (4317) c1([N+]([O-])=O)cc(ccc1)c1n(cnn1)CC=C > (4317) 3-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole > (4317) 6 > (4317) 4 > (4317) 3 > (4317) -3.74332571029663 > (4317) 2.52057528495789 > (4317) 2 > (4317) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 16 0 0 0 0 0 0 0 0999 V2000 -1.9000 0.0800 0.0000 C 0 0 0 0 0 0 -1.9000 -0.9200 0.0000 C 0 0 0 0 0 0 -1.0400 -1.4200 0.0000 C 0 0 0 0 0 0 -0.1700 -0.9200 0.0000 C 0 0 0 0 0 0 -0.1700 0.0800 0.0000 C 0 0 0 0 0 0 -1.0400 0.5800 0.0000 C 0 0 0 0 0 0 0.7800 0.4000 0.0000 C 0 0 0 0 0 0 1.3700 -0.4100 0.0000 C 0 0 0 0 0 0 0.7800 -1.2200 0.0000 N 0 0 0 0 0 0 2.3600 -0.3000 0.0000 C 0 0 0 0 0 0 2.7600 0.6200 0.0000 N 0 0 0 0 0 0 2.1700 1.4200 0.0000 C 0 0 0 0 0 0 1.1700 1.3100 0.0000 C 0 0 0 0 0 0 -2.7600 0.5800 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (4318) ST093540 > (4318) C11H11ClN2 > (4318) 206.674514770508 > (4318) HCl > (4318) 54 > (4318) F > (4318) 11 > (4318) MyriaScreenII > (4318) http://myriascreen.com/ > (4318) c1(ccc2[nH]c3c(c2c1)CCNC3)Cl > (4318) 6-chloro-1,2,3,4-tetrahydrobeta-carboline > (4318) 2 > (4318) 4 > (4318) 0 > (4318) -3.70248126983643 > (4318) 2.82528853416443 > (4318) 0 > (4318) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.5000 0.4700 0.0000 C 0 0 0 0 0 0 -1.6300 0.9700 0.0000 C 0 0 0 0 0 0 -0.7700 0.4700 0.0000 C 0 0 0 0 0 0 -0.7700 -0.5400 0.0000 C 0 0 0 0 0 0 -1.6500 -1.0300 0.0000 C 0 0 0 0 0 0 -2.5100 -0.5200 0.0000 C 0 0 0 0 0 0 0.0900 -1.0400 0.0000 C 0 0 0 0 0 0 -0.6300 -1.7400 0.0000 C 0 0 0 0 0 0 -0.1800 -2.6400 0.0000 C 0 0 0 0 0 0 0.8100 -2.4900 0.0000 C 0 0 0 0 0 0 0.9800 -1.5000 0.0000 C 0 0 0 0 0 0 0.9500 -0.5300 0.0000 C 0 0 0 0 0 0 1.4700 -0.8200 0.0000 O 0 0 0 0 0 0 0.9400 0.4700 0.0000 N 0 0 0 0 0 0 1.7900 0.9800 0.0000 C 0 0 0 0 0 0 2.7100 0.5800 0.0000 C 0 0 0 0 0 0 3.3700 1.3300 0.0000 C 0 0 0 0 0 0 2.8600 2.1900 0.0000 O 0 0 0 0 0 0 1.8900 1.9800 0.0000 C 0 0 0 0 0 0 1.1400 2.6400 0.0000 O 0 0 0 0 0 0 -3.3600 0.9800 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 11 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 19 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 M END > (4319) ST093548 > (4319) C16H18ClNO3 > (4319) 307.776550292969 > (4319) > (4319) 54 > (4319) G > (4319) 11 > (4319) MyriaScreenII > (4319) http://myriascreen.com/ > (4319) c1(ccc(C2(CCCC2)C(=O)NC2CCOC2=O)cc1)Cl > (4319) [(4-chlorophenyl)cyclopentyl]-N-(2-oxo(3-3,4,5-trihydrofuryl))carboxamide > (4319) 4 > (4319) 4 > (4319) 2 > (4319) -4.69838666915894 > (4319) 4.87826108932495 > (4319) 3 > (4319) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.6100 -1.9900 0.0000 C 0 0 0 0 0 0 -1.1800 -1.1300 0.0000 C 0 0 0 0 0 0 -0.0500 -1.1300 0.0000 C 0 0 0 0 0 0 0.4800 -0.1100 0.0000 C 0 0 0 0 0 0 -0.1400 0.8800 0.0000 C 0 0 0 0 0 0 -1.2900 0.8700 0.0000 C 0 0 0 0 0 0 -1.5700 1.9900 0.0000 C 0 0 0 0 0 0 -2.4300 1.4100 0.0000 C 0 0 0 0 0 0 -1.8000 -0.1200 0.0000 C 0 0 0 0 0 0 0.9300 0.5400 0.0000 N 0 0 0 0 0 0 1.6900 0.3000 0.0000 N 0 0 0 0 0 0 1.7200 -0.4900 0.0000 C 0 0 0 0 0 0 2.4300 -0.9700 0.0000 S 0 0 0 0 0 0 0.9600 -0.7900 0.0000 N 0 0 0 0 0 0 2.4000 0.7400 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 1 0 4 10 1 0 4 14 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 2 0 12 14 1 0 M END > (4320) ST093552 > (4320) C11H21N3S > (4320) 227.373962402344 > (4320) > (4320) 54 > (4320) H > (4320) 11 > (4320) MyriaScreenII > (4320) http://myriascreen.com/ > (4320) CC1CC(CC2(NC(N(C)N2)=S)C1)(C)C > (4320) 3,7,7,9-tetramethyl-1,3,4-triazaspiro[4.5]decane-2-thione > (4320) 3 > (4320) 4 > (4320) 0 > (4320) -3.8653826713562 > (4320) 3.27112317085266 > (4320) 0 > (4320) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 21 0 0 0 0 0 0 0 0999 V2000 -1.6400 -1.5600 0.0000 N 0 0 0 0 0 0 -0.7100 -1.5600 0.0000 C 0 0 0 0 0 0 -0.2400 -0.7400 0.0000 C 0 0 0 0 0 0 -0.7200 0.0700 0.0000 N 0 0 0 0 0 0 -1.6600 0.0600 0.0000 C 0 0 0 0 0 0 -2.1200 -0.7500 0.0000 C 0 0 0 0 0 0 0.1600 0.5800 0.0000 C 0 0 0 0 0 0 1.1500 0.0100 0.0000 C 0 0 0 0 0 0 2.3200 0.0100 0.0000 N 0 0 0 0 0 0 3.1300 0.8200 0.0000 C 0 0 0 0 0 0 4.2000 0.8200 0.0000 C 0 0 0 0 0 0 5.1400 0.8200 0.0000 C 0 0 0 0 0 0 4.2000 1.8000 0.0000 O 0 0 0 0 0 0 3.1900 -0.8600 0.0000 C 0 0 0 0 0 0 4.2200 -0.8600 0.0000 C 0 0 0 0 0 0 5.1600 -0.8600 0.0000 C 0 0 0 0 0 0 4.2200 -1.8000 0.0000 O 0 0 0 0 0 0 -2.5800 -2.1100 0.0000 C 0 0 0 0 0 0 -3.4000 -1.6500 0.0000 C 0 0 0 0 0 0 -4.2000 -2.1300 0.0000 C 0 0 0 0 0 0 -3.4100 -0.8400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 11 13 1 0 14 15 1 0 15 16 1 0 15 17 1 0 18 19 1 0 19 20 1 0 19 21 1 0 M END > (4321) S358754 > (4321) C15H33N3O3 > (4321) 303.445434570313 > (4321) > (4321) 55 > (4321) A > (4321) 2 > (4321) MyriaScreenII > (4321) http://myriascreen.com/ > (4321) N1(CCN(CC1)CCN(CC(C)O)CC(C)O)CC(C)O > (4321) 1-(4-{2-[bis(2-hydroxypropyl)amino]ethyl}piperazinyl)propan-2-ol > (4321) 6 > (4321) 4 > (4321) 9 > (4321) -2.92049956321716 > (4321) -1.32648742198944 > (4321) 3 > (4321) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 1.7000 0.7100 0.0000 C 0 0 0 0 0 0 0.7900 0.2500 0.0000 C 0 0 0 0 0 0 0.7900 -0.7600 0.0000 C 0 0 0 0 0 0 1.6500 -1.2700 0.0000 N 0 0 0 0 0 0 2.5600 -0.7600 0.0000 C 0 0 0 0 0 0 2.5600 0.2000 0.0000 C 0 0 0 0 0 0 2.8700 -1.7200 0.0000 C 0 0 0 0 0 0 3.5200 -0.6100 0.0000 C 0 0 0 0 0 0 -0.0700 -1.2700 0.0000 C 0 0 0 0 0 0 -0.9400 -0.7100 0.0000 C 0 0 0 0 0 0 -0.9400 0.2500 0.0000 C 0 0 0 0 0 0 -0.0200 0.7600 0.0000 C 0 0 0 0 0 0 -1.8000 0.7600 0.0000 O 0 0 0 0 0 0 -2.6600 0.3000 0.0000 C 0 0 0 0 0 0 -3.5200 0.8100 0.0000 C 0 0 0 0 0 0 1.7000 1.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 16 1 0 2 3 2 0 2 12 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 M END > (4322) S360589 > (4322) C14H19NO > (4322) 217.311004638672 > (4322) > (4322) 55 > (4322) B > (4322) 2 > (4322) MyriaScreenII > (4322) http://myriascreen.com/ > (4322) C=1(c2c(ccc(c2)OCC)NC(C1)(C)C)C > (4322) 6-ethoxy-2,2,4-trimethyl-1,2-dihydroquinoline > (4322) 2 > (4322) 4 > (4322) 2 > (4322) -4.2397894859314 > (4322) 4.18460035324097 > (4322) 1 > (4322) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.8000 -0.2000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.7400 0.0000 C 0 0 0 0 0 0 0.0500 -0.2100 0.0000 C 0 0 0 0 0 0 0.9700 -0.7400 0.0000 N 0 0 0 0 0 0 1.9000 -0.2100 0.0000 C 0 0 0 0 0 0 1.9000 0.8500 0.0000 C 0 0 0 0 0 0 0.9700 1.3900 0.0000 N 0 0 0 0 0 0 0.0500 0.8500 0.0000 C 0 0 0 0 0 0 -0.8700 1.3900 0.0000 N 0 0 0 0 0 0 -1.8000 0.8500 0.0000 C 0 0 0 0 0 0 -2.6200 1.3300 0.0000 S 0 0 0 0 0 0 2.6200 1.2700 0.0000 C 0 0 0 0 0 0 2.6200 -0.6300 0.0000 O 0 0 0 0 0 0 -0.8700 -1.3900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 10 1 0 2 3 1 0 2 14 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 13 1 0 6 7 2 0 6 12 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 M END > (4323) S360643 > (4323) C7H6N4O2S > (4323) 210.216400146484 > (4323) > (4323) 55 > (4323) C > (4323) 2 > (4323) MyriaScreenII > (4323) http://myriascreen.com/ > (4323) n1c(c2nc(c(nc2nc1S)C)O)O > (4323) 7-methyl-2-sulfanylpteridine-4,6-diol > (4323) 6 > (4323) 4 > (4323) 3 > (4323) -2.15128040313721 > (4323) -1.56944811344147 > (4323) 2 > (4323) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 1 0 0 0 0 0999 V2000 -2.8000 7.8200 0.0000 O 0 0 0 0 0 0 -2.3400 7.1800 0.0000 C 0 0 0 0 0 0 -2.7300 6.3000 0.0000 C 0 0 0 0 0 0 -2.1700 5.5200 0.0000 C 0 0 0 0 0 0 -1.2100 5.6200 0.0000 C 0 0 0 0 0 0 -0.6600 4.8500 0.0000 C 0 0 0 0 0 0 -1.0500 3.9800 0.0000 C 0 0 0 0 0 0 -2.0000 3.8700 0.0000 C 0 0 0 0 0 0 -2.5600 4.6500 0.0000 C 0 0 0 0 0 0 -0.4900 3.1900 0.0000 C 0 0 0 0 0 0 0.4700 3.2900 0.0000 C 0 0 0 0 0 0 0.8600 4.1700 0.0000 C 0 0 0 0 0 0 0.3000 4.9400 0.0000 C 0 0 0 0 0 0 0.5000 5.4000 0.0000 O 0 0 0 0 0 0 1.1200 2.3800 0.0000 C 0 0 1 0 0 0 2.1100 2.4800 0.0000 C 0 0 0 0 0 0 2.9100 2.5600 0.0000 O 0 0 0 0 0 0 2.2200 1.4300 0.0000 C 0 0 0 0 0 0 2.7000 0.5900 0.0000 O 0 0 0 0 0 0 3.9600 0.5900 0.0000 C 0 0 0 0 0 0 3.9600 1.4300 0.0000 O 0 0 0 0 0 0 4.6500 -0.0900 0.0000 C 0 0 0 0 0 0 0.5900 1.1900 0.0000 C 0 0 0 0 0 0 -0.2700 1.1000 0.0000 C 0 0 0 0 0 0 1.2900 0.7400 0.0000 O 0 0 0 0 0 0 1.2800 3.3700 0.0000 C 0 0 0 0 0 0 -0.8300 6.4900 0.0000 C 0 0 0 0 0 0 -1.3800 7.2800 0.0000 C 0 0 0 0 0 0 -0.5000 5.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 28 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 27 1 0 5 29 1 0 6 7 1 0 6 13 1 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 10 24 1 0 11 12 1 0 15 11 1 0 11 26 1 0 12 13 1 0 13 14 2 0 15 16 1 0 15 23 1 0 15 25 1 6 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 23 24 1 0 27 28 1 0 M END > (4324) S360686 > (4324) C23H32O6 > (4324) 404.503479003906 > (4324) > (4324) 55 > (4324) D > (4324) 2 > (4324) MyriaScreenII > (4324) http://myriascreen.com/ > (4324) O=C1CC2C(C3C(CC2)C2C(CC3=O)([C](C(=O)COC(=O)C)(CC2)O)C)(CC1)C > (4324) 2-((14R)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0<2,7>.0<11,15>]h eptadec-14-yl)-2-oxoethyl acetate > (4324) 6 > (4324) 4 > (4324) 4 > (4324) -4.53983497619629 > (4324) 2.48758697509766 > (4324) 6 > (4324) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.3800 -1.5800 0.0000 N 0 0 0 0 0 0 -2.2300 -1.0900 0.0000 C 0 0 0 0 0 0 -2.2300 -0.1200 0.0000 C 0 0 0 0 0 0 -0.4400 -0.1200 0.0000 C 0 0 0 0 0 0 -0.4400 -1.0400 0.0000 C 0 0 0 0 0 0 0.1200 0.4500 0.0000 C 0 0 0 0 0 0 1.1700 0.4500 0.0000 C 0 0 0 0 0 0 1.8600 1.1400 0.0000 C 0 0 0 0 0 0 2.9400 1.1000 0.0000 N 0 0 0 0 0 0 3.9200 1.1000 0.0000 C 0 0 0 0 0 0 2.9400 2.0900 0.0000 C 0 0 0 0 0 0 -3.0700 0.3700 0.0000 C 0 0 0 0 0 0 -3.9200 -0.1200 0.0000 C 0 0 0 0 0 0 -3.9200 -1.0900 0.0000 C 0 0 0 0 0 0 -3.0700 -1.5800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 15 1 0 3 4 1 0 3 12 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (4325) S361003 > (4325) C13H18N2 > (4325) 202.299392700195 > (4325) > (4325) 55 > (4325) E > (4325) 2 > (4325) MyriaScreenII > (4325) http://myriascreen.com/ > (4325) [nH]1cc(c2c1cccc2)CCCN(C)C > (4325) (3-indol-3-ylpropyl)dimethylamine > (4325) 2 > (4325) 4 > (4325) 3 > (4325) -4.04744434356689 > (4325) 3.47549724578857 > (4325) 0 > (4325) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -2.1000 -1.0200 0.0000 N 0 0 0 0 0 0 -1.2200 -0.5200 0.0000 C 0 0 0 0 0 0 -1.2200 0.5100 0.0000 C 0 0 0 0 0 0 -2.1000 1.0200 0.0000 C 0 0 0 0 0 0 -2.9900 0.5100 0.0000 C 0 0 0 0 0 0 -2.9900 -0.5200 0.0000 C 0 0 0 0 0 0 -0.5700 -0.8900 0.0000 C 0 0 0 0 0 0 0.3200 -0.3700 0.0000 C 0 0 0 0 0 0 1.2100 -0.8900 0.0000 N 0 0 0 0 0 0 2.1000 -0.3700 0.0000 C 0 0 0 0 0 0 2.9900 -0.8900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > (4326) S361453 > (4326) C9H14N2 > (4326) 150.2236328125 > (4326) > (4326) 55 > (4326) F > (4326) 2 > (4326) MyriaScreenII > (4326) http://myriascreen.com/ > (4326) n1ccccc1CCNCC > (4326) ethyl(2-(2-pyridyl)ethyl)amine > (4326) 2 > (4326) 4 > (4326) 4 > (4326) -2.93627905845642 > (4326) 0.831229448318481 > (4326) 0 > (4326) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -3.2800 -0.6600 0.0000 N 0 0 0 0 0 0 -4.1800 -0.1400 0.0000 C 0 0 0 0 0 0 -4.1800 0.9000 0.0000 C 0 0 0 0 0 0 -3.2800 1.4200 0.0000 C 0 0 0 0 0 0 -2.3800 0.9000 0.0000 C 0 0 0 0 0 0 -2.3800 -0.1400 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5200 0.0000 C 0 0 0 0 0 0 -0.4500 -0.5200 0.0000 N 0 0 0 0 0 0 0.0600 0.3800 0.0000 C 0 0 0 0 0 0 1.1100 0.3800 0.0000 C 0 0 0 0 0 0 1.6400 -0.5200 0.0000 N 0 0 0 0 0 0 1.1100 -1.4200 0.0000 C 0 0 0 0 0 0 0.0600 -1.4200 0.0000 C 0 0 0 0 0 0 2.6100 -0.5200 0.0000 C 0 0 0 0 0 0 3.1300 0.3800 0.0000 C 0 0 0 0 0 0 4.1800 0.3800 0.0000 O 0 0 0 0 0 0 -1.5600 1.4100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 15 16 1 0 M END > (4327) S362441 > (4327) C12H25N3O2 > (4327) 243.349517822266 > (4327) > (4327) 55 > (4327) G > (4327) 2 > (4327) MyriaScreenII > (4327) http://myriascreen.com/ > (4327) N1C(C(CCC1)O)CN1CCN(CC1)CCO > (4327) 2-{[4-(2-hydroxyethyl)piperazinyl]methyl}piperidin-3-ol > (4327) 5 > (4327) 4 > (4327) 4 > (4327) -2.42348146438599 > (4327) -1.76435160636902 > (4327) 2 > (4327) 3 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.8000 -0.2000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.7400 0.0000 C 0 0 0 0 0 0 0.0500 -0.2100 0.0000 C 0 0 0 0 0 0 0.9700 -0.7400 0.0000 N 0 0 0 0 0 0 1.9000 -0.2100 0.0000 C 0 0 0 0 0 0 1.9000 0.8500 0.0000 C 0 0 0 0 0 0 0.9700 1.3900 0.0000 N 0 0 0 0 0 0 0.0500 0.8500 0.0000 C 0 0 0 0 0 0 -0.8700 1.3900 0.0000 N 0 0 0 0 0 0 -1.8000 0.8500 0.0000 C 0 0 0 0 0 0 -2.6200 1.3300 0.0000 S 0 0 0 0 0 0 2.6200 1.2700 0.0000 O 0 0 0 0 0 0 2.6200 -0.6300 0.0000 O 0 0 0 0 0 0 -0.8700 -1.3900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 10 1 0 2 3 1 0 2 14 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 13 1 0 6 7 2 0 6 12 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 M END > (4328) S363065 > (4328) C6H4N4O3S > (4328) 212.188919067383 > (4328) > (4328) 55 > (4328) H > (4328) 2 > (4328) MyriaScreenII > (4328) http://myriascreen.com/ > (4328) n1c(c2nc(c(nc2nc1S)O)O)O > (4328) 2-sulfanylpteridine-4,6,7-triol > (4328) 7 > (4328) 4 > (4328) 4 > (4328) -1.64270079135895 > (4328) -2.69132423400879 > (4328) 3 > (4328) 3 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -1.5100 0.2000 0.0000 N 0 0 0 0 0 0 -2.3700 0.7000 0.0000 C 0 0 0 0 0 0 -2.3700 1.4500 0.0000 C 0 0 0 0 0 0 -0.6900 1.4500 0.0000 C 0 0 0 0 0 0 -0.6900 0.6800 0.0000 C 0 0 0 0 0 0 -0.3000 0.0200 0.0000 O 0 0 0 0 0 0 -1.5100 -0.9700 0.0000 C 0 0 0 0 0 0 -0.6900 -1.4500 0.0000 C 0 0 0 0 0 0 0.1400 -0.9700 0.0000 C 0 0 0 0 0 0 1.4600 -0.9700 0.0000 C 0 0 0 0 0 0 1.4600 -0.2000 0.0000 O 0 0 0 0 0 0 2.3700 -0.9700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 7 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > (4329) S364320 > (4329) C8H14N2O2 > (4329) 170.211441040039 > (4329) > (4329) 55 > (4329) A > (4329) 3 > (4329) MyriaScreenII > (4329) http://myriascreen.com/ > (4329) N1(CCCC1=O)CCCC(=O)N > (4329) 4-(2-oxopyrrolidinyl)butanamide > (4329) 4 > (4329) 4 > (4329) 4 > (4329) -2.20834875106812 > (4329) -1.24174606800079 > (4329) 2 > (4329) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -4.4000 -3.0800 0.0000 O 0 0 0 0 0 0 -3.6500 -2.6500 0.0000 C 0 0 0 0 0 0 -2.8500 -3.1200 0.0000 C 0 0 0 0 0 0 -2.0400 -2.6600 0.0000 C 0 0 0 0 0 0 -2.0400 -1.7300 0.0000 C 0 0 0 0 0 0 -1.2400 -1.2700 0.0000 C 0 0 0 0 0 0 -0.4400 -1.7300 0.0000 C 0 0 0 0 0 0 0.3700 -1.2700 0.0000 C 0 0 0 0 0 0 0.3700 -0.3300 0.0000 C 0 0 0 0 0 0 1.3500 0.2300 0.0000 C 0 0 0 0 0 0 1.3500 1.5600 0.0000 C 0 0 0 0 0 0 1.3500 2.3400 0.0000 C 0 0 0 0 0 0 2.1600 2.8100 0.0000 O 0 0 0 0 0 0 3.4600 2.3400 0.0000 C 0 0 0 0 0 0 3.4600 3.1200 0.0000 O 0 0 0 0 0 0 4.3900 2.3400 0.0000 C 0 0 0 0 0 0 -0.1000 1.5600 0.0000 O 0 0 0 0 0 0 2.4600 -0.4000 0.0000 C 0 0 0 0 0 0 2.4600 -1.2700 0.0000 C 0 0 0 0 0 0 2.2300 0.7300 0.0000 O 0 0 0 0 0 0 -0.4400 0.1300 0.0000 C 0 0 0 0 0 0 -1.2400 -0.3300 0.0000 C 0 0 0 0 0 0 -1.9500 0.1400 0.0000 O 0 0 0 0 0 0 0.3700 0.4700 0.0000 C 0 0 0 0 0 0 -0.4400 -2.6600 0.0000 C 0 0 0 0 0 0 -1.2400 -3.1200 0.0000 C 0 0 0 0 0 0 -2.8500 -1.2700 0.0000 C 0 0 0 0 0 0 -3.6500 -1.7300 0.0000 C 0 0 0 0 0 0 -2.0400 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 28 1 0 3 4 2 0 4 5 1 0 4 26 1 0 5 6 1 0 5 27 1 0 5 29 1 0 6 7 1 0 6 22 1 0 7 8 1 0 7 25 1 0 8 9 1 0 8 19 1 0 9 10 1 0 9 21 1 0 9 24 1 0 10 11 1 0 10 18 1 0 10 20 1 0 11 12 1 0 11 17 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 18 19 1 0 21 22 1 0 22 23 1 0 25 26 1 0 27 28 1 0 M END > (4330) S364967 > (4330) C23H34O6 > (4330) 406.519348144531 > (4330) > (4330) 55 > (4330) B > (4330) 3 > (4330) MyriaScreenII > (4330) http://myriascreen.com/ > (4330) O=C1C=C2C(C3C(C4C(C(C(COC(=O)C)O)(CC4)O)(CC3O)C)CC2)(CC1)C > (4330) (2R)-2-((14R)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0<2,7>.0<11, 15>]heptadec-6-en-14-yl)-2-hydroxyethyl acetate > (4330) 6 > (4330) 4 > (4330) 5 > (4330) -4.61876440048218 > (4330) 3.10544204711914 > (4330) 6 > (4330) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.5900 -0.9600 0.0000 O 0 0 0 0 0 0 -2.6700 -0.4400 0.0000 C 0 0 0 0 0 0 -2.6700 0.5800 0.0000 N 0 0 0 0 0 0 -1.7800 1.0800 0.0000 C 0 0 0 0 0 0 -1.7800 1.8500 0.0000 O 0 0 0 0 0 0 -0.9000 0.5800 0.0000 C 0 0 0 0 0 0 -0.0200 1.0800 0.0000 N 0 0 0 0 0 0 0.8600 0.5700 0.0000 C 0 0 0 0 0 0 0.8600 -0.4400 0.0000 C 0 0 0 0 0 0 -0.0200 -0.9500 0.0000 N 0 0 0 0 0 0 -0.9000 -0.4400 0.0000 C 0 0 0 0 0 0 -1.7800 -0.9400 0.0000 N 0 0 0 0 0 0 -1.7800 -1.8600 0.0000 C 0 0 0 0 0 0 1.7400 -0.9500 0.0000 N 0 0 0 0 0 0 2.6200 -0.4500 0.0000 C 0 0 0 0 0 0 2.6200 0.5700 0.0000 N 0 0 0 0 0 0 1.7400 1.0800 0.0000 C 0 0 0 0 0 0 1.7400 1.8700 0.0000 O 0 0 0 0 0 0 3.6400 1.1600 0.0000 C 0 0 0 0 0 0 3.4300 -0.9100 0.0000 O 0 0 0 0 0 0 1.7400 -1.8700 0.0000 C 0 0 0 0 0 0 -3.6400 1.1800 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 12 1 0 3 4 1 0 3 22 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 8 17 1 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 12 13 1 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (4331) S364991 > (4331) C12H12N6O4 > (4331) 304.265319824219 > (4331) > (4331) 55 > (4331) C > (4331) 3 > (4331) MyriaScreenII > (4331) http://myriascreen.com/ > (4331) O=c1n(c(=O)c2nc3c(nc2n1C)n(c(n(c3=O)C)=O)C)C > (4331) 1,3,7,9-tetramethyl-1,3,7,9-tetrahydropyrimidino[5,4-g]pteridine-2,4,6,8-tetra one > (4331) 10 > (4331) 4 > (4331) 0 > (4331) -2.05255103111267 > (4331) -4.3437671661377 > (4331) 4 > (4331) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 -2.3100 0.3700 0.0000 O 0 0 0 0 0 0 -1.4400 0.8700 0.0000 C 0 0 0 0 0 0 -0.9500 0.3800 0.0000 C 0 0 0 0 0 0 0.7400 0.3800 0.0000 N 0 0 0 0 0 0 0.7400 -0.4900 0.0000 C 0 0 0 0 0 0 -0.1000 -0.9800 0.0000 N 0 0 0 0 0 0 -0.9500 -0.4900 0.0000 C 0 0 0 0 0 0 -1.4800 -0.8700 0.0000 C 0 0 0 0 0 0 -1.2800 -1.8400 0.0000 O 0 0 0 0 0 0 -2.0200 -2.5000 0.0000 C 0 0 0 0 0 0 -2.8000 -2.2400 0.0000 C 0 0 0 0 0 0 -2.2700 -0.6100 0.0000 C 0 0 0 0 0 0 1.4800 -0.4600 0.0000 C 0 0 0 0 0 0 2.3400 -0.9500 0.0000 O 0 0 0 0 0 0 3.1900 -0.4600 0.0000 C 0 0 0 0 0 0 3.1900 0.3700 0.0000 C 0 0 0 0 0 0 1.4800 0.3700 0.0000 C 0 0 0 0 0 0 -1.4400 1.7000 0.0000 C 0 0 0 0 0 0 -3.1800 1.7000 0.0000 C 0 0 0 0 0 0 -3.1800 0.8700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 19 20 2 0 M END > (4332) S365254 > (4332) C15H12N2O3 > (4332) 268.27197265625 > (4332) > (4332) 55 > (4332) D > (4332) 3 > (4332) MyriaScreenII > (4332) http://myriascreen.com/ > (4332) o1c(C2N=C(NC2c2occc2)c2occc2)ccc1 > (4332) 2-(2,5-di(2-furyl)-2-imidazolin-4-yl)furan > (4332) 5 > (4332) 4 > (4332) 3 > (4332) -4.36610317230225 > (4332) 4.31719017028809 > (4332) 3 > (4332) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.0800 -0.8900 0.0000 N 0 0 0 0 0 0 0.8000 -0.3800 0.0000 C 0 0 0 0 0 0 0.8000 0.6400 0.0000 C 0 0 0 0 0 0 -0.0800 1.1500 0.0000 C 0 0 0 0 0 0 -0.9600 0.6400 0.0000 C 0 0 0 0 0 0 -0.9600 -0.3800 0.0000 C 0 0 0 0 0 0 -0.6800 1.7600 0.0000 N 0 0 0 0 0 0 -1.3400 1.7600 0.0000 C 0 0 0 0 0 0 -1.8500 0.8800 0.0000 C 0 0 0 0 0 0 -2.8700 0.8800 0.0000 C 0 0 0 0 0 0 -3.3900 1.7600 0.0000 C 0 0 0 0 0 0 -2.8700 2.6400 0.0000 C 0 0 0 0 0 0 -1.8500 2.6400 0.0000 C 0 0 0 0 0 0 0.4800 1.7100 0.0000 C 0 0 0 0 0 0 1.5100 1.7100 0.0000 N 0 0 0 0 0 0 -0.0800 -1.7500 0.0000 C 0 0 0 0 0 0 -1.5000 -1.7500 0.0000 C 0 0 0 0 0 0 -2.0000 -0.8600 0.0000 C 0 0 0 0 0 0 -3.0300 -0.8600 0.0000 C 0 0 0 0 0 0 -3.5500 -1.7600 0.0000 C 0 0 0 0 0 0 -3.0300 -2.6400 0.0000 C 0 0 0 0 0 0 -2.0000 -2.6400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 16 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 4 14 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 3 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (4333) S365904 > (4333) C19H27N3 > (4333) 297.443603515625 > (4333) > (4333) 55 > (4333) E > (4333) 3 > (4333) MyriaScreenII > (4333) http://myriascreen.com/ > (4333) N1(CCC(CC1)(NC1CCCCC1)C#N)Cc1ccccc1 > (4333) 4-(cyclohexylamino)-1-benzylpiperidine-4-carbonitrile > (4333) 3 > (4333) 4 > (4333) 2 > (4333) -4.51294898986816 > (4333) 3.58580803871155 > (4333) 0 > (4333) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.4000 -0.3400 0.0000 N 0 0 0 0 0 0 -1.4000 0.4200 0.0000 C 0 0 0 0 0 0 -0.5900 1.2300 0.0000 C 0 0 0 0 0 0 0.6300 1.2300 0.0000 C 0 0 0 0 0 0 1.4300 0.4300 0.0000 C 0 0 0 0 0 0 1.4300 -0.4400 0.0000 N 0 0 0 0 0 0 0.7200 -1.1500 0.0000 N 0 0 0 0 0 0 -0.5900 -1.1500 0.0000 C 0 0 0 0 0 0 -0.5900 -2.1900 0.0000 N 0 0 0 0 0 0 1.7400 0.6100 0.0000 C 0 0 0 0 0 0 2.6500 0.0800 0.0000 C 0 0 0 0 0 0 3.5700 0.6100 0.0000 C 0 0 0 0 0 0 3.5700 1.6600 0.0000 C 0 0 0 0 0 0 2.6500 2.1900 0.0000 C 0 0 0 0 0 0 1.7400 1.6600 0.0000 C 0 0 0 0 0 0 -1.7400 0.6100 0.0000 C 0 0 0 0 0 0 -1.7400 1.6600 0.0000 C 0 0 0 0 0 0 -2.6500 2.1900 0.0000 C 0 0 0 0 0 0 -3.5700 1.6600 0.0000 C 0 0 0 0 0 0 -3.5700 0.6100 0.0000 C 0 0 0 0 0 0 -2.6500 0.0800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 8 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (4334) S366382 > (4334) C17H14N4 > (4334) 274.325134277344 > (4334) > (4334) 55 > (4334) F > (4334) 3 > (4334) MyriaScreenII > (4334) http://myriascreen.com/ > (4334) N1=C(C=CC(=NN=C1N)c1ccccc1)c1ccccc1 > (4334) 5,8-diphenyl-1,2,4-triazocine-3-ylamine > (4334) 4 > (4334) 3 > (4334) 0 > (4334) -5.09262847900391 > (4334) 6.22342538833618 > (4334) 0 > (4334) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.8300 -0.3600 0.0000 N 0 0 0 0 0 0 -1.0000 0.1200 0.0000 C 0 0 0 0 0 0 -0.1700 -0.3700 0.0000 C 0 0 0 0 0 0 1.8300 -0.3700 0.0000 N 0 0 0 0 0 0 1.8300 -1.2200 0.0000 C 0 0 0 0 0 0 0.7500 -1.8400 0.0000 N 0 0 0 0 0 0 -0.1700 -1.3200 0.0000 C 0 0 0 0 0 0 -1.0000 -1.8000 0.0000 N 0 0 0 0 0 0 -1.8300 -1.3200 0.0000 C 0 0 0 0 0 0 -1.0000 0.7400 0.0000 N 0 0 0 0 0 0 -0.1600 1.2200 0.0000 C 0 0 0 0 0 0 0.6800 0.7400 0.0000 C 0 0 0 0 0 0 1.5200 1.2200 0.0000 O 0 0 0 0 0 0 -1.0000 1.8500 0.0000 C 0 0 0 0 0 0 -0.1600 2.3400 0.0000 C 0 0 0 0 0 0 0.6800 1.8500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 9 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 7 2 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 1 0 14 15 1 0 15 16 1 0 M END > (4335) S366900 > (4335) C9H13N5O2 > (4335) 223.234725952148 > (4335) > (4335) 55 > (4335) G > (4335) 3 > (4335) MyriaScreenII > (4335) http://myriascreen.com/ > (4335) n1c(c2nc[nH]c2nc1)N(CCO)CCO > (4335) 2-[(2-hydroxyethyl)purin-6-ylamino]ethan-1-ol > (4335) 7 > (4335) 4 > (4335) 6 > (4335) -2.34409379959106 > (4335) -1.58919978141785 > (4335) 2 > (4335) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 1.1200 0.7700 0.0000 C 0 0 0 0 0 0 2.1800 0.7600 0.0000 C 0 0 0 0 0 0 2.7100 -0.1500 0.0000 C 0 0 0 0 0 0 2.1800 -1.0600 0.0000 C 0 0 0 0 0 0 1.1200 -1.0600 0.0000 C 0 0 0 0 0 0 0.6000 -0.1500 0.0000 C 0 0 0 0 0 0 -0.7000 -0.1500 0.0000 C 0 0 0 0 0 0 -1.2300 0.7600 0.0000 C 0 0 0 0 0 0 -2.2800 0.7700 0.0000 C 0 0 0 0 0 0 -2.8100 -0.1500 0.0000 C 0 0 0 0 0 0 -2.2800 -1.0600 0.0000 C 0 0 0 0 0 0 -1.2300 -1.0600 0.0000 C 0 0 0 0 0 0 -3.0000 -1.4700 0.0000 C 0 0 0 0 0 0 -2.0900 -1.7800 0.0000 C 0 0 0 0 0 0 -2.2200 2.0200 0.0000 C 0 0 0 0 0 0 -0.2900 0.5700 0.0000 O 0 0 0 0 0 0 0.2200 -0.8000 0.0000 O 0 0 0 0 0 0 2.4200 -2.0200 0.0000 C 0 0 0 0 0 0 3.0000 -1.2800 0.0000 C 0 0 0 0 0 0 2.5900 1.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 6 7 1 0 6 17 1 0 7 8 1 0 7 12 1 0 7 16 1 0 8 9 2 0 9 10 1 0 9 15 1 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 M END > (4336) S369322 > (4336) C18H30O2 > (4336) 278.434997558594 > (4336) > (4336) 55 > (4336) H > (4336) 3 > (4336) MyriaScreenII > (4336) http://myriascreen.com/ > (4336) C1=C(CC(CC1(C1(C=C(CC(C1)(C)C)C)O)O)(C)C)C > (4336) 1-(1-hydroxy-3,5,5-trimethylcyclohex-2-enyl)-3,5,5-trimethylcyclohex-2-en-1-ol > (4336) 2 > (4336) 4 > (4336) 3 > (4336) -4.93526220321655 > (4336) 5.66292762756348 > (4336) 2 > (4336) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 0.7100 5.4900 0.0000 O 0 0 0 0 0 0 0.5400 5.0500 0.0000 C 0 0 0 0 0 0 -0.4400 4.9500 0.0000 C 0 0 0 0 0 0 -1.0100 5.7400 0.0000 C 0 0 0 0 0 0 -1.9700 5.6500 0.0000 C 0 0 0 0 0 0 -2.3800 4.7700 0.0000 C 0 0 0 0 0 0 -1.8200 3.9700 0.0000 C 0 0 0 0 0 0 -0.8400 4.0700 0.0000 C 0 0 0 0 0 0 -0.2800 3.2700 0.0000 C 0 0 0 0 0 0 0.7000 3.3600 0.0000 C 0 0 0 0 0 0 1.1000 4.2600 0.0000 C 0 0 0 0 0 0 1.3400 2.4500 0.0000 C 0 0 0 0 0 0 2.3500 2.5500 0.0000 C 0 0 0 0 0 0 3.1600 2.6300 0.0000 O 0 0 0 0 0 0 2.4500 1.4800 0.0000 C 0 0 0 0 0 0 2.9400 0.6400 0.0000 O 0 0 0 0 0 0 4.0200 0.7000 0.0000 C 0 0 0 0 0 0 3.9300 1.5400 0.0000 O 0 0 0 0 0 0 4.7800 0.0800 0.0000 C 0 0 0 0 0 0 0.8000 1.2600 0.0000 C 0 0 0 0 0 0 -0.0800 1.1800 0.0000 C 0 0 0 0 0 0 1.5400 1.3700 0.0000 O 0 0 0 0 0 0 1.5100 3.4400 0.0000 C 0 0 0 0 0 0 -2.5400 6.4400 0.0000 C 0 0 0 0 0 0 -2.1300 7.3400 0.0000 C 0 0 0 0 0 0 -1.1700 7.4300 0.0000 C 0 0 0 0 0 0 -0.6000 6.6300 0.0000 C 0 0 0 0 0 0 -1.6800 8.2800 0.0000 O 0 0 0 0 0 0 -0.1800 5.8200 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 11 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 27 1 0 4 29 1 0 5 6 1 0 5 24 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 12 1 0 10 23 1 0 12 13 1 0 12 20 1 0 12 22 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 20 21 1 0 24 25 1 0 25 26 1 0 25 28 1 0 26 27 1 0 M END > (4337) S373028 > (4337) C23H34O6 > (4337) 406.519348144531 > (4337) > (4337) 55 > (4337) A > (4337) 4 > (4337) MyriaScreenII > (4337) http://myriascreen.com/ > (4337) O=C1C2C3(C(CCC2C2C(C1)(C(C(=O)COC(=O)C)(CC2)O)C)CC(CC3)O)C > (4337) 2-((5R,14R)-5,14-dihydroxy-2,15-dimethyl-17-oxotetracyclo[8.7.0.0<2,7>.0<11,15 >]heptadec-14-yl)-2-oxoethyl acetate > (4337) 6 > (4337) 4 > (4337) 4 > (4337) -4.63969945907593 > (4337) 2.99459457397461 > (4337) 6 > (4337) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.1700 -1.6400 0.0000 N 0 0 0 0 0 0 -2.0300 -1.1400 0.0000 C 0 0 0 0 0 0 -2.0300 -0.1500 0.0000 C 0 0 0 0 0 0 -0.2100 -0.1500 0.0000 C 0 0 0 0 0 0 0.3600 0.4200 0.0000 C 0 0 0 0 0 0 0.3600 1.2500 0.0000 O 0 0 0 0 0 0 1.3900 0.4200 0.0000 C 0 0 0 0 0 0 1.8900 1.2900 0.0000 C 0 0 0 0 0 0 2.8900 1.2900 0.0000 N 0 0 0 0 0 0 3.3900 2.1500 0.0000 C 0 0 0 0 0 0 3.7500 0.7900 0.0000 C 0 0 0 0 0 0 -0.2100 -1.0900 0.0000 C 0 0 0 0 0 0 -2.8900 0.3500 0.0000 C 0 0 0 0 0 0 -3.7500 -0.1500 0.0000 C 0 0 0 0 0 0 -3.7500 -1.1400 0.0000 C 0 0 0 0 0 0 -2.8900 -1.6400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 3 2 0 2 16 1 0 3 4 1 0 3 13 1 0 4 5 1 0 4 12 2 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (4338) S373362 > (4338) C13H16N2O > (4338) 216.282913208008 > (4338) > (4338) 55 > (4338) B > (4338) 4 > (4338) MyriaScreenII > (4338) http://myriascreen.com/ > (4338) [nH]1cc(C(=O)CCN(C)C)c2c1cccc2 > (4338) 3-(dimethylamino)-1-indol-3-ylpropan-1-one > (4338) 3 > (4338) 4 > (4338) 3 > (4338) -3.5976243019104 > (4338) 1.87225639820099 > (4338) 1 > (4338) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 2.3100 -0.0100 0.0000 C 0 0 0 0 0 0 2.3100 0.8800 0.0000 O 0 0 0 0 0 0 1.1500 0.8200 0.0000 C 0 0 0 0 0 0 0.1500 0.8200 0.0000 C 0 0 0 0 0 0 -0.5500 -0.0100 0.0000 N 0 0 0 0 0 0 -1.2400 -0.0100 0.0000 C 0 0 0 0 0 0 -1.7400 -0.8800 0.0000 C 0 0 0 0 0 0 -2.7300 -0.8800 0.0000 C 0 0 0 0 0 0 -3.2300 -0.0200 0.0000 C 0 0 0 0 0 0 -2.7300 0.8500 0.0000 C 0 0 0 0 0 0 -1.7400 0.8500 0.0000 C 0 0 0 0 0 0 3.2300 -0.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 12 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > (4339) S373834 > (4339) C9H17NO2 > (4339) 171.239517211914 > (4339) > (4339) 55 > (4339) C > (4339) 4 > (4339) MyriaScreenII > (4339) http://myriascreen.com/ > (4339) C(=O)(CCNC1CCCCC1)O > (4339) 3-(cyclohexylamino)propanoic acid > (4339) 3 > (4339) 4 > (4339) 5 > (4339) -2.99411916732788 > (4339) 1.47128212451935 > (4339) 2 > (4339) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 35 0 0 1 0 0 0 0 0999 V2000 3.2900 1.8100 0.0000 O 0 0 0 0 0 0 3.3500 0.8800 0.0000 C 0 0 2 0 0 0 3.3500 -0.2500 0.0000 O 0 0 0 0 0 0 2.6900 -0.6300 0.0000 C 0 0 0 0 0 0 2.6900 -1.5800 0.0000 C 0 0 0 0 0 0 0.6100 -1.5800 0.0000 C 0 0 0 0 0 0 -0.1900 -2.0500 0.0000 C 0 0 0 0 0 0 -1.0100 -1.5800 0.0000 C 0 0 0 0 0 0 -1.8200 -2.0400 0.0000 C 0 0 0 0 0 0 -1.8200 -2.9800 0.0000 C 0 0 0 0 0 0 -1.0100 -3.4400 0.0000 C 0 0 0 0 0 0 -0.1700 -2.9700 0.0000 C 0 0 0 0 0 0 -2.6300 -3.4400 0.0000 C 0 0 0 0 0 0 -3.4300 -2.9700 0.0000 C 0 0 0 0 0 0 -3.4300 -2.0400 0.0000 C 0 0 0 0 0 0 -2.6300 -1.5800 0.0000 C 0 0 0 0 0 0 -4.1500 -2.5500 0.0000 O 0 0 0 0 0 0 -1.8200 -1.2300 0.0000 C 0 0 0 0 0 0 -1.0100 -0.6500 0.0000 C 0 0 0 0 0 0 -0.1900 -0.1800 0.0000 C 0 0 0 0 0 0 0.6100 -0.6500 0.0000 C 0 0 0 0 0 0 1.6700 -0.0400 0.0000 C 0 0 0 0 0 0 1.6700 0.8800 0.0000 C 0 0 0 0 0 0 1.6300 2.2800 0.0000 C 0 0 0 0 0 0 0.6100 0.1700 0.0000 C 0 0 0 0 0 0 4.1800 0.4700 0.0000 C 0 0 0 0 0 0 4.9600 0.9800 0.0000 C 0 0 0 0 0 0 4.9000 1.9000 0.0000 C 0 0 0 0 0 0 4.0700 2.3300 0.0000 C 0 0 0 0 0 0 5.4900 2.2900 0.0000 C 0 0 0 0 0 0 2 1 1 6 1 29 1 0 2 3 1 0 2 23 1 0 2 26 1 0 3 4 1 0 4 5 1 0 4 22 1 0 5 6 1 0 6 7 1 0 6 21 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 19 1 0 9 10 1 0 9 16 1 0 9 18 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 25 1 0 22 23 1 0 23 24 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 M END > (4340) S373850 > (4340) C27H42O3 > (4340) 414.628692626953 > (4340) > (4340) 55 > (4340) D > (4340) 4 > (4340) MyriaScreenII > (4340) http://myriascreen.com/ > (4340) O1CC(CC[C@@]21OC1CC3C4C(C5(C(=CC4)CC(CC5)O)C)CCC3(C1C2C)C)C > (4340) (13S,3R,12R)-3,13,15,19-tetramethyl-11-oxaspiro[2H-3,4,5,6-tetrahydropyran-6,6 '-pentacyclo[10.8.0.0<2,9>.0<4,8>.0<13,18>]icosane]-24-en-22-ol > (4340) 3 > (4340) 3 > (4340) 1 > (4340) -6.53208065032959 > (4340) 8.38878726959229 > (4340) 3 > (4340) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -1.9400 -0.7500 0.0000 N 0 0 0 0 0 0 -2.8700 -0.2100 0.0000 C 0 0 0 0 0 0 -2.8700 0.7400 0.0000 C 0 0 0 0 0 0 -1.0200 0.7400 0.0000 N 0 0 0 0 0 0 -1.0200 -0.2100 0.0000 C 0 0 0 0 0 0 0.1600 -0.8400 0.0000 C 0 0 0 0 0 0 1.2800 -0.1800 0.0000 C 0 0 0 0 0 0 1.2800 0.7700 0.0000 N 0 0 0 0 0 0 3.0300 0.7700 0.0000 C 0 0 0 0 0 0 3.0300 -0.1800 0.0000 C 0 0 0 0 0 0 2.1600 -0.6800 0.0000 N 0 0 0 0 0 0 3.8500 -0.6600 0.0000 C 0 0 0 0 0 0 4.6700 -0.1900 0.0000 C 0 0 0 0 0 0 4.6700 0.7700 0.0000 C 0 0 0 0 0 0 3.8500 1.2400 0.0000 C 0 0 0 0 0 0 5.3200 1.1400 0.0000 C 0 0 0 0 0 0 5.3200 -0.5600 0.0000 C 0 0 0 0 0 0 -3.6900 1.2100 0.0000 C 0 0 0 0 0 0 -4.5100 0.7400 0.0000 C 0 0 0 0 0 0 -4.5100 -0.2100 0.0000 C 0 0 0 0 0 0 -3.6900 -0.6900 0.0000 C 0 0 0 0 0 0 -5.3200 -0.6900 0.0000 C 0 0 0 0 0 0 -5.3200 1.1900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 21 1 0 3 4 1 0 3 18 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 13 17 1 0 14 15 2 0 14 16 1 0 18 19 2 0 19 20 1 0 19 23 1 0 20 21 2 0 20 22 1 0 M END > (4341) S374067 > (4341) C19H20N4 > (4341) 304.394744873047 > (4341) > (4341) 55 > (4341) E > (4341) 4 > (4341) MyriaScreenII > (4341) http://myriascreen.com/ > (4341) [nH]1c2c(nc1Cc1nc3c([nH]1)cc(c(c3)C)C)cc(c(c2)C)C > (4341) 2-[(5,6-dimethylbenzimidazol-2-yl)methyl]-5,6-dimethylbenzimidazole > (4341) 4 > (4341) 3 > (4341) 0 > (4341) -5.42672252655029 > (4341) 6.69634389877319 > (4341) 0 > (4341) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 22 0 0 0 0 0 0 0 0999 V2000 -0.0300 1.4000 0.0000 C 0 0 0 0 0 0 -0.0300 2.1700 0.0000 O 0 0 0 0 0 0 -1.7300 1.8400 0.0000 N 0 0 0 0 0 0 -2.5100 1.4000 0.0000 C 0 0 0 0 0 0 -2.5100 0.8500 0.0000 C 0 0 0 0 0 0 -3.2800 0.4200 0.0000 C 0 0 0 0 0 0 -3.2800 -0.4700 0.0000 C 0 0 0 0 0 0 -2.5100 -0.9100 0.0000 C 0 0 0 0 0 0 -1.7500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.7500 0.4200 0.0000 C 0 0 0 0 0 0 -2.5100 -1.4300 0.0000 C 0 0 0 0 0 0 -1.7300 -1.8700 0.0000 N 0 0 0 0 0 0 -0.0300 -1.4300 0.0000 C 0 0 0 0 0 0 -0.0300 -0.6600 0.0000 O 0 0 0 0 0 0 1.0500 -2.1700 0.0000 C 0 0 0 0 0 0 2.3700 -1.4300 0.0000 C 0 0 0 0 0 0 2.3700 -0.6600 0.0000 O 0 0 0 0 0 0 3.2800 -1.4300 0.0000 C 0 0 0 0 0 0 1.2000 1.9100 0.0000 C 0 0 0 0 0 0 2.3700 1.4000 0.0000 C 0 0 0 0 0 0 2.3700 2.1700 0.0000 O 0 0 0 0 0 0 3.2800 1.4000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 19 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 19 20 1 0 20 21 2 0 20 22 1 0 M END > (4342) S375926 > (4342) C16H26N2O4 > (4342) 310.393524169922 > (4342) > (4342) 55 > (4342) F > (4342) 4 > (4342) MyriaScreenII > (4342) http://myriascreen.com/ > (4342) C(=O)(NCC1CCC(CC1)CNC(=O)CC(=O)C)CC(=O)C > (4342) 3-oxo-N-({4-[(3-oxobutanoylamino)methyl]cyclohexyl}methyl)butanamide > (4342) 6 > (4342) 4 > (4342) 8 > (4342) -3.49658346176147 > (4342) 0.640856504440308 > (4342) 4 > (4342) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -1.8500 0.7200 0.0000 C 0 0 0 0 0 0 -1.8500 1.6100 0.0000 O 0 0 0 0 0 0 -1.0500 0.2600 0.0000 C 0 0 0 0 0 0 -1.0500 -0.7900 0.0000 C 0 0 0 0 0 0 -0.1400 -1.3200 0.0000 N 0 0 0 0 0 0 0.7800 -0.7900 0.0000 C 0 0 0 0 0 0 0.7800 0.2600 0.0000 N 0 0 0 0 0 0 -0.1400 0.7900 0.0000 C 0 0 0 0 0 0 -0.1400 1.4400 0.0000 O 0 0 0 0 0 0 1.5800 -1.3000 0.0000 N 0 0 0 0 0 0 2.4500 -0.7400 0.0000 C 0 0 0 0 0 0 3.5000 -0.7400 0.0000 C 0 0 0 0 0 0 3.5000 0.1600 0.0000 C 0 0 0 0 0 0 3.5000 -1.6300 0.0000 C 0 0 0 0 0 0 4.6000 -0.7400 0.0000 C 0 0 0 0 0 0 -3.0200 0.7200 0.0000 O 0 0 0 0 0 0 -3.5500 1.6300 0.0000 C 0 0 0 0 0 0 -4.6000 1.6300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 16 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 1 0 17 18 1 0 M END > (4343) S377694 > (4343) C12H19N3O3 > (4343) 253.301284790039 > (4343) > (4343) 55 > (4343) G > (4343) 4 > (4343) MyriaScreenII > (4343) http://myriascreen.com/ > (4343) C(=O)(c1cnc(nc1O)NCC(C)(C)C)OCC > (4343) ethyl 2-[(2,2-dimethylpropyl)amino]-4-hydroxypyrimidine-5-carboxylate > (4343) 6 > (4343) 4 > (4343) 5 > (4343) -3.72073698043823 > (4343) 2.60224914550781 > (4343) 3 > (4343) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 2.6000 -1.5000 0.0000 O 0 0 0 0 0 0 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 1 0 9 11 2 0 M END > (4344) S380725 > (4344) C10H8O3 > (4344) 176.171722412109 > (4344) > (4344) 55 > (4344) H > (4344) 4 > (4344) MyriaScreenII > (4344) http://myriascreen.com/ > (4344) c1(ccc2c(c1)c(cc(o2)=O)O)C > (4344) 4-hydroxy-6-methylchromen-2-one > (4344) 3 > (4344) 4 > (4344) 1 > (4344) -3.27806448936462 > (4344) 1.98560011386871 > (4344) 3 > (4344) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 2.2500 -1.9700 0.0000 Cl 0 0 0 0 0 0 2.2300 -1.5000 0.0000 C 0 0 0 0 0 0 1.3700 -1.0700 0.0000 C 0 0 0 0 0 0 1.3100 -0.1100 0.0000 C 0 0 0 0 0 0 2.1200 0.4200 0.0000 C 0 0 0 0 0 0 2.9800 -0.0200 0.0000 C 0 0 0 0 0 0 3.0300 -0.9800 0.0000 C 0 0 0 0 0 0 2.0900 1.5200 0.0000 C 0 0 0 0 0 0 1.2300 1.9800 0.0000 N 0 0 0 0 0 0 0.4100 1.4700 0.0000 C 0 0 0 0 0 0 -0.4500 1.9300 0.0000 C 0 0 0 0 0 0 -1.2700 1.4200 0.0000 N 0 0 0 0 0 0 -2.1300 1.8800 0.0000 C 0 0 0 0 0 0 -2.9500 1.3700 0.0000 C 0 0 0 0 0 0 -1.2100 0.1100 0.0000 C 0 0 0 0 0 0 -2.6900 -0.2300 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 1 0 M END > (4345) S382094 > (4345) C13H21ClN2 > (4345) 240.775924682617 > (4345) > (4345) 55 > (4345) A > (4345) 5 > (4345) MyriaScreenII > (4345) http://myriascreen.com/ > (4345) Clc1ccc(cc1)CNCCN(CC)CC > (4345) (2-{[(4-chlorophenyl)methyl]amino}ethyl)diethylamine > (4345) 2 > (4345) 4 > (4345) 5 > (4345) -4.03985404968262 > (4345) 3.11820268630981 > (4345) 0 > (4345) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 2.5700 -1.0000 0.0000 N 0 0 0 0 0 0 1.7400 -0.5200 0.0000 C 0 0 0 0 0 0 1.7400 0.4300 0.0000 C 0 0 0 0 0 0 2.5700 0.9000 0.0000 C 0 0 0 0 0 0 3.3900 0.4300 0.0000 C 0 0 0 0 0 0 3.3900 -0.5200 0.0000 C 0 0 0 0 0 0 0.7800 1.6900 0.0000 N 0 0 0 0 0 0 -0.3300 1.6300 0.0000 C 0 0 0 0 0 0 0.3000 0.2200 0.0000 C 0 0 0 0 0 0 -0.5200 -0.2600 0.0000 C 0 0 0 0 0 0 -0.5200 -1.2100 0.0000 C 0 0 0 0 0 0 0.3000 -1.6900 0.0000 C 0 0 0 0 0 0 1.1300 -1.2100 0.0000 C 0 0 0 0 0 0 1.1300 -0.2700 0.0000 C 0 0 0 0 0 0 -0.8100 0.8000 0.0000 C 0 0 0 0 0 0 -1.4900 0.8000 0.0000 C 0 0 0 0 0 0 -1.9600 1.6300 0.0000 C 0 0 0 0 0 0 -2.9100 1.6200 0.0000 C 0 0 0 0 0 0 -3.3900 0.8000 0.0000 C 0 0 0 0 0 0 -2.9100 -0.0200 0.0000 C 0 0 0 0 0 0 -1.9600 -0.0200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 15 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (4346) S384208 > (4346) C19H18N2 > (4346) 274.365386962891 > (4346) > (4346) 55 > (4346) B > (4346) 5 > (4346) MyriaScreenII > (4346) http://myriascreen.com/ > (4346) n1cc(ccc1)NC(c1ccccc1)Cc1ccccc1 > (4346) (1,2-diphenylethyl)-3-pyridylamine > (4346) 2 > (4346) 4 > (4346) 2 > (4346) -4.74144506454468 > (4346) 4.68326663970947 > (4346) 0 > (4346) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -1.7800 -0.5300 0.0000 N 0 0 0 0 0 0 -0.9900 -0.3300 0.0000 C 0 0 0 0 0 0 -0.7800 0.6000 0.0000 C 0 0 0 0 0 0 0.1900 1.1600 0.0000 C 0 0 0 0 0 0 1.3200 0.6400 0.0000 C 0 0 0 0 0 0 1.6300 -0.3300 0.0000 C 0 0 0 0 0 0 0.9100 -1.0500 0.0000 C 0 0 0 0 0 0 -0.2600 -1.0500 0.0000 C 0 0 0 0 0 0 -0.6100 -1.6500 0.0000 N 0 0 0 0 0 0 0.5200 -1.7300 0.0000 C 0 0 0 0 0 0 1.7800 -1.2800 0.0000 C 0 0 0 0 0 0 -1.6700 0.6000 0.0000 C 0 0 0 0 0 0 0.0100 1.7300 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 8 1 0 3 4 1 0 3 12 1 0 3 13 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 10 1 0 7 11 1 0 8 9 2 0 M END > (4347) S39021 > (4347) C11H20N2 > (4347) 180.293273925781 > (4347) > (4347) 55 > (4347) C > (4347) 5 > (4347) MyriaScreenII > (4347) http://myriascreen.com/ > (4347) N=C1C(CCCC(C1=N)(C)C)(C)C > (4347) 3,3,7,7-tetramethylcycloheptane-1,2-diimine > (4347) 2 > (4347) 4 > (4347) 0 > (4347) -3.15577268600464 > (4347) 1.01027488708496 > (4347) 0 > (4347) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 -6.9500 -0.8400 0.0000 O 0 0 0 0 0 0 -6.3000 -0.4700 0.0000 C 0 0 0 0 0 0 -6.3000 0.3900 0.0000 N 0 0 0 0 0 0 -5.4100 0.8900 0.0000 C 0 0 0 0 0 0 -5.4100 1.5500 0.0000 O 0 0 0 0 0 0 -4.4900 0.3500 0.0000 C 0 0 0 0 0 0 -2.6400 0.3500 0.0000 N 0 0 0 0 0 0 -2.6400 -0.4300 0.0000 C 0 0 0 0 0 0 -3.5600 -0.9700 0.0000 N 0 0 0 0 0 0 -4.4900 -0.4300 0.0000 C 0 0 0 0 0 0 -5.4200 -0.9700 0.0000 N 0 0 0 0 0 0 -5.4200 -1.8500 0.0000 C 0 0 0 0 0 0 -1.8700 1.1200 0.0000 C 0 0 0 0 0 0 -1.0500 1.1200 0.0000 N 0 0 0 0 0 0 -0.5700 0.2900 0.0000 C 0 0 0 0 0 0 0.4000 0.2900 0.0000 C 0 0 0 0 0 0 0.8800 1.1200 0.0000 N 0 0 0 0 0 0 0.4000 1.9600 0.0000 C 0 0 0 0 0 0 -0.5700 1.9600 0.0000 C 0 0 0 0 0 0 1.7300 1.1200 0.0000 C 0 0 0 0 0 0 2.5300 0.3200 0.0000 N 0 0 0 0 0 0 4.4400 0.3200 0.0000 C 0 0 0 0 0 0 4.4400 -0.6500 0.0000 C 0 0 0 0 0 0 3.4500 -1.2200 0.0000 N 0 0 0 0 0 0 2.5300 -0.6900 0.0000 C 0 0 0 0 0 0 5.2800 -1.1400 0.0000 N 0 0 0 0 0 0 6.1200 -0.6500 0.0000 C 0 0 0 0 0 0 6.1200 0.3200 0.0000 N 0 0 0 0 0 0 5.2800 0.8000 0.0000 C 0 0 0 0 0 0 5.2800 1.2900 0.0000 O 0 0 0 0 0 0 7.1000 0.8900 0.0000 C 0 0 0 0 0 0 6.8700 -1.0900 0.0000 O 0 0 0 0 0 0 5.2800 -1.9600 0.0000 C 0 0 0 0 0 0 -7.1000 1.2700 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 11 1 0 3 4 1 0 3 34 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 7 13 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 20 1 0 18 19 1 0 20 21 1 0 21 22 1 0 21 25 1 0 22 23 2 0 22 29 1 0 23 24 1 0 23 26 1 0 24 25 2 0 26 27 1 0 26 33 1 0 27 28 1 0 27 32 2 0 28 29 1 0 28 31 1 0 29 30 2 0 M END > (4348) S392472 > (4348) C20H26N10O4 > (4348) 470.491455078125 > (4348) > (4348) 55 > (4348) D > (4348) 5 > (4348) MyriaScreenII > (4348) http://myriascreen.com/ > (4348) O=c1n(c(=O)c2n(cnc2n1C)CN1CCN(CC1)Cn1c2c(nc1)n(c(n(c2=O)C)=O)C)C > (4348) 7-({4-[(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))methyl]piperazinyl}me thyl)-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione > (4348) 14 > (4348) 4 > (4348) 2 > (4348) -3.96713590621948 > (4348) -0.876050651073456 > (4348) 4 > (4348) 0 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.5600 0.3100 0.0000 C 0 0 0 0 0 0 0.5600 1.2500 0.0000 O 0 0 0 0 0 0 -0.1000 -0.3400 0.0000 C 0 0 0 0 0 0 -0.6200 0.5600 0.0000 C 0 0 0 0 0 0 -1.6700 0.5600 0.0000 C 0 0 0 0 0 0 -2.1900 -0.3400 0.0000 C 0 0 0 0 0 0 -1.6700 -1.2500 0.0000 C 0 0 0 0 0 0 -0.6200 -1.2500 0.0000 C 0 0 0 0 0 0 0.4000 -0.8400 0.0000 O 0 0 0 0 0 0 1.6700 0.3100 0.0000 O 0 0 0 0 0 0 2.1900 1.2200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 10 1 0 3 4 1 0 3 8 1 0 3 9 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 1 0 M END > (4349) S39366 > (4349) C8H14O3 > (4349) 158.197357177734 > (4349) > (4349) 55 > (4349) E > (4349) 5 > (4349) MyriaScreenII > (4349) http://myriascreen.com/ > (4349) C(=O)(C1(CCCCC1)O)OC > (4349) methyl 1-hydroxycyclohexanecarboxylate > (4349) 3 > (4349) 4 > (4349) 3 > (4349) -3.02435088157654 > (4349) 1.51495516300201 > (4349) 3 > (4349) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.5200 -4.5100 0.0000 C 0 0 0 0 0 0 -2.2500 -3.9800 0.0000 C 0 0 0 0 0 0 -2.4100 -2.8100 0.0000 C 0 0 0 0 0 0 -1.9000 -1.8700 0.0000 C 0 0 0 0 0 0 -1.1100 -2.2700 0.0000 C 0 0 0 0 0 0 -1.5900 -3.2600 0.0000 C 0 0 0 0 0 0 -3.0700 -3.1100 0.0000 C 0 0 0 0 0 0 -1.7000 -1.2200 0.0000 N 0 0 0 0 0 0 -0.8400 -0.7000 0.0000 C 0 0 0 0 0 0 -0.8500 -0.0800 0.0000 C 0 0 0 0 0 0 -0.0100 0.4500 0.0000 C 0 0 0 0 0 0 -0.0500 1.4400 0.0000 C 0 0 0 0 0 0 -0.9200 1.9100 0.0000 C 0 0 0 0 0 0 -1.7700 1.3800 0.0000 C 0 0 0 0 0 0 -1.7300 0.3900 0.0000 C 0 0 0 0 0 0 0.2600 -0.7000 0.0000 C 0 0 0 0 0 0 0.6700 -1.4200 0.0000 C 0 0 0 0 0 0 1.9300 -1.4200 0.0000 C 0 0 0 0 0 0 2.3600 -0.6700 0.0000 C 0 0 0 0 0 0 1.8800 0.1600 0.0000 C 0 0 0 0 0 0 0.7600 0.1600 0.0000 C 0 0 0 0 0 0 4.9500 -0.6800 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 16 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (4350) S397679 > (4350) C20H24ClN > (4350) 313.869995117188 > (4350) > (4350) 55 > (4350) F > (4350) 5 > (4350) MyriaScreenII > (4350) http://myriascreen.com/ > (4350) C1CC2C(CC1C2)NC(c1ccccc1)c1ccccc1.Cl > (4350) bicyclo[2.2.1]hept-2-yl(diphenylmethyl)amine, chloride > (4350) 1 > (4350) 3 > (4350) 2 > (4350) -5.51938629150391 > (4350) 6.84576606750488 > (4350) 0 > (4350) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.8000 0.9000 0.0000 C 0 0 0 0 0 0 -0.8000 -0.0800 0.0000 C 0 0 0 0 0 0 0.0900 -0.6000 0.0000 C 0 0 0 0 0 0 1.1700 -0.4300 0.0000 C 0 0 0 0 0 0 1.6700 0.4300 0.0000 C 0 0 0 0 0 0 1.1700 1.2800 0.0000 C 0 0 0 0 0 0 0.1100 1.4300 0.0000 C 0 0 0 0 0 0 2.5800 0.3900 0.0000 C 0 0 0 0 0 0 -1.8100 -0.2900 0.0000 C 0 0 0 0 0 0 -2.5800 0.4700 0.0000 C 0 0 0 0 0 0 -1.8100 1.2400 0.0000 C 0 0 0 0 0 0 -1.8100 -0.9300 0.0000 C 0 0 0 0 0 0 -0.9000 -1.4600 0.0000 C 0 0 0 0 0 0 -1.8100 -1.8800 0.0000 C 0 0 0 0 0 0 -0.8000 1.8800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 11 1 0 1 15 1 0 2 3 1 0 2 9 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 1 0 12 14 1 0 M END > (4351) S404756 > (4351) C15H26 > (4351) 206.371444702148 > (4351) > (4351) 55 > (4351) G > (4351) 5 > (4351) MyriaScreenII > (4351) http://myriascreen.com/ > (4351) C=12C(CCC(CC2)C)(CCC1C(C)C)C > (4351) 4,7-dimethyl-10-(methylethyl)bicyclo[5.3.0]dec-1(10)-ene > (4351) 0 > (4351) 3 > (4351) 1 > (4351) -5.19612455368042 > (4351) 7.05459213256836 > (4351) 0 > (4351) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -4.3800 -0.1300 0.0000 F 0 0 0 0 0 0 -3.6800 -0.1300 0.0000 C 0 0 0 0 0 0 -3.1600 -1.0400 0.0000 C 0 0 0 0 0 0 -2.1100 -1.0400 0.0000 C 0 0 0 0 0 0 -1.5800 -0.1200 0.0000 C 0 0 0 0 0 0 -2.1100 0.7800 0.0000 C 0 0 0 0 0 0 -3.1600 0.7800 0.0000 C 0 0 0 0 0 0 -1.7700 1.3600 0.0000 N 0 0 0 0 0 0 -0.9100 -0.1200 0.0000 C 0 0 0 0 0 0 0.1200 0.3900 0.0000 C 0 0 0 0 0 0 1.4400 -0.1200 0.0000 C 0 0 0 0 0 0 1.9600 0.7800 0.0000 C 0 0 0 0 0 0 3.0100 0.7800 0.0000 C 0 0 0 0 0 0 3.5400 -0.1200 0.0000 C 0 0 0 0 0 0 4.3800 -0.1200 0.0000 F 0 0 0 0 0 0 3.0100 -1.0300 0.0000 C 0 0 0 0 0 0 1.9600 -1.0300 0.0000 C 0 0 0 0 0 0 1.4800 1.6100 0.0000 N 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 2 0 6 8 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 17 1 0 12 13 1 0 12 18 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 M END > (4352) S407321 > (4352) C14H14F2N2 > (4352) 248.275451660156 > (4352) > (4352) 55 > (4352) H > (4352) 5 > (4352) MyriaScreenII > (4352) http://myriascreen.com/ > (4352) Fc1ccc(c(c1)N)CCc1c(cc(F)cc1)N > (4352) 2-[2-(2-amino-4-fluorophenyl)ethyl]-5-fluorophenylamine > (4352) 2 > (4352) 4 > (4352) 3 > (4352) -4.2142596244812 > (4352) 3.92726588249207 > (4352) 0 > (4352) 4 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.8000 -0.2000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.7400 0.0000 C 0 0 0 0 0 0 0.0500 -0.2100 0.0000 C 0 0 0 0 0 0 0.9700 -0.7400 0.0000 N 0 0 0 0 0 0 1.9000 -0.2100 0.0000 C 0 0 0 0 0 0 1.9000 0.8500 0.0000 C 0 0 0 0 0 0 0.9700 1.3900 0.0000 N 0 0 0 0 0 0 0.0500 0.8500 0.0000 C 0 0 0 0 0 0 -0.8700 1.3900 0.0000 N 0 0 0 0 0 0 -1.8000 0.8500 0.0000 C 0 0 0 0 0 0 -2.6200 1.3300 0.0000 N 0 0 0 0 0 0 2.6200 1.2700 0.0000 C 0 0 0 0 0 0 2.6200 -0.6300 0.0000 C 0 0 0 0 0 0 -0.8700 -1.3900 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 10 1 0 2 3 1 0 2 14 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 13 1 0 6 7 2 0 6 12 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 M END > (4353) S407348 > (4353) C8H10N6 > (4353) 190.20783996582 > (4353) > (4353) 55 > (4353) A > (4353) 6 > (4353) MyriaScreenII > (4353) http://myriascreen.com/ > (4353) n1c(c2nc(c(nc2nc1N)C)C)N > (4353) 6,7-dimethylpteridine-2,4-diamine > (4353) 6 > (4353) 4 > (4353) 0 > (4353) -2.46098613739014 > (4353) -0.814089298248291 > (4353) 0 > (4353) 4 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.8300 0.3900 0.0000 Cl 0 0 0 0 0 0 -2.8000 0.3900 0.0000 C 0 0 0 0 0 0 -2.2800 1.2900 0.0000 C 0 0 0 0 0 0 -1.2500 1.2900 0.0000 C 0 0 0 0 0 0 -0.7300 0.3900 0.0000 C 0 0 0 0 0 0 0.0200 0.3900 0.0000 C 0 0 0 0 0 0 0.7700 0.3900 0.0000 C 0 0 0 0 0 0 1.2900 -0.5000 0.0000 C 0 0 0 0 0 0 2.3100 -0.5000 0.0000 C 0 0 0 0 0 0 2.8300 0.3900 0.0000 C 0 0 0 0 0 0 3.8300 0.3900 0.0000 Cl 0 0 0 0 0 0 2.3100 1.2900 0.0000 C 0 0 0 0 0 0 1.2900 1.2900 0.0000 C 0 0 0 0 0 0 0.0200 1.2900 0.0000 O 0 0 0 0 0 0 0.0200 -0.7700 0.0000 C 0 0 0 0 0 0 0.3400 -0.9500 0.0000 F 0 0 0 0 0 0 -1.2500 -0.5000 0.0000 C 0 0 0 0 0 0 -2.2800 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 18 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 17 2 0 6 7 1 0 6 14 1 0 6 15 1 0 7 8 1 0 7 13 2 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 15 16 1 0 17 18 1 0 M END > (4354) S407526 > (4354) C14H11Cl2FO > (4354) 285.14453125 > (4354) > (4354) 55 > (4354) B > (4354) 6 > (4354) MyriaScreenII > (4354) http://myriascreen.com/ > (4354) Clc1ccc(C(c2ccc(Cl)cc2)(O)CF)cc1 > (4354) 1,1-bis(4-chlorophenyl)-2-fluoroethan-1-ol > (4354) 1 > (4354) 4 > (4354) 2 > (4354) -4.53732919692993 > (4354) 4.87720632553101 > (4354) 1 > (4354) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 0.1600 0.9700 0.0000 O 0 0 0 0 0 0 -0.3900 0.6500 0.0000 C 0 0 0 0 0 0 -1.3800 1.0600 0.0000 C 0 0 0 0 0 0 -2.4300 0.7800 0.0000 C 0 0 0 0 0 0 -2.8800 0.0100 0.0000 C 0 0 0 0 0 0 -1.6900 0.2200 0.0000 C 0 0 0 0 0 0 -0.6700 -0.1500 0.0000 C 0 0 0 0 0 0 -0.3700 -0.6700 0.0000 C 0 0 0 0 0 0 0.7100 -0.6700 0.0000 N 0 0 0 0 0 0 1.2500 0.2700 0.0000 C 0 0 0 0 0 0 2.3300 0.2700 0.0000 C 0 0 0 0 0 0 2.8800 -0.6700 0.0000 O 0 0 0 0 0 0 2.3300 -1.6000 0.0000 C 0 0 0 0 0 0 1.2500 -1.6000 0.0000 C 0 0 0 0 0 0 -1.6900 1.6000 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 7 1 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 15 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (4355) S409499 > (4355) C12H19NO2 > (4355) 209.28840637207 > (4355) > (4355) 55 > (4355) C > (4355) 6 > (4355) MyriaScreenII > (4355) http://myriascreen.com/ > (4355) O=C1C2CCC(C1CN1CCOCC1)C2 > (4355) 3-(morpholin-4-ylmethyl)bicyclo[2.2.1]heptan-2-one > (4355) 3 > (4355) 4 > (4355) 1 > (4355) -3.25436520576477 > (4355) 0.917005360126495 > (4355) 2 > (4355) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -3.2500 -0.0900 0.0000 O 0 0 0 0 0 0 -2.6600 0.2500 0.0000 C 0 0 0 0 0 0 -1.8000 -0.2500 0.0000 O 0 0 0 0 0 0 -0.9400 0.2500 0.0000 C 0 0 0 0 0 0 -0.9400 1.0700 0.0000 N 0 0 0 0 0 0 -2.6600 1.0700 0.0000 N 0 0 0 0 0 0 0.0800 0.2500 0.0000 C 0 0 0 0 0 0 0.9400 -0.2500 0.0000 O 0 0 0 0 0 0 1.8200 0.2600 0.0000 C 0 0 0 0 0 0 1.8200 1.0400 0.0000 C 0 0 0 0 0 0 0.0800 1.0400 0.0000 C 0 0 0 0 0 0 2.3900 -0.0700 0.0000 N 0 0 0 0 0 0 3.2500 0.4200 0.0000 O 0 0 0 0 0 0 2.3800 -1.0700 0.0000 O 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 12 14 2 0 M CHG 2 12 1 13 -1 M END > (4356) S409618 > (4356) C6H3N3O5 > (4356) 197.107040405273 > (4356) > (4356) 55 > (4356) D > (4356) 6 > (4356) MyriaScreenII > (4356) http://myriascreen.com/ > (4356) O=c1oc(n[nH]1)c1oc(cc1)[N+]([O-])=O > (4356) 5-(5-nitro-2-furyl)-1,3,4-oxadiazolin-2-one > (4356) 8 > (4356) 4 > (4356) 1 > (4356) -2.39699244499207 > (4356) -0.274409711360931 > (4356) 5 > (4356) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 0.5900 -0.8200 0.0000 N 0 0 0 0 0 0 -0.3300 -0.2900 0.0000 C 0 0 0 0 0 0 -0.3300 0.7800 0.0000 C 0 0 0 0 0 0 -1.2600 1.3100 0.0000 C 0 0 0 0 0 0 -2.1800 0.7800 0.0000 C 0 0 0 0 0 0 -2.1800 -0.2900 0.0000 C 0 0 0 0 0 0 -1.2600 -0.8200 0.0000 C 0 0 0 0 0 0 0.5900 1.3100 0.0000 C 0 0 0 0 0 0 1.5200 0.7800 0.0000 C 0 0 0 0 0 0 1.5200 -0.2900 0.0000 C 0 0 0 0 0 0 2.1800 -0.6700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > (4357) S410101 > (4357) C10H13N > (4357) 147.219955444336 > (4357) > (4357) 55 > (4357) E > (4357) 6 > (4357) MyriaScreenII > (4357) http://myriascreen.com/ > (4357) N1C(CCc2c1cccc2)C > (4357) 2-methyl-1,2,3,4-tetrahydroquinoline > (4357) 1 > (4357) 4 > (4357) 0 > (4357) -3.49032402038574 > (4357) 2.8435366153717 > (4357) 0 > (4357) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.9800 -0.0500 0.0000 O 0 0 0 0 0 0 -1.0200 0.5100 0.0000 C 0 0 0 0 0 0 -1.0200 1.4200 0.0000 C 0 0 0 0 0 0 -2.9500 1.4200 0.0000 C 0 0 0 0 0 0 -2.9500 0.5100 0.0000 C 0 0 0 0 0 0 -0.1800 0.4600 0.0000 C 0 0 0 0 0 0 0.5000 0.0700 0.0000 C 0 0 0 0 0 0 1.3600 0.5700 0.0000 C 0 0 0 0 0 0 2.2200 0.0700 0.0000 N 0 0 0 0 0 0 2.2200 -0.9300 0.0000 C 0 0 0 0 0 0 1.3600 -1.4200 0.0000 N 0 0 0 0 0 0 0.5000 -0.9300 0.0000 C 0 0 0 0 0 0 -0.3200 -1.3900 0.0000 O 0 0 0 0 0 0 2.9500 -1.3500 0.0000 S 0 0 0 0 0 0 1.3600 1.2300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 2 0 7 8 1 0 7 12 1 0 8 9 2 0 8 15 1 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 2 0 12 13 1 0 M END > (4358) S410632 > (4358) C9H6N2O3S > (4358) 222.224319458008 > (4358) > (4358) 55 > (4358) F > (4358) 6 > (4358) MyriaScreenII > (4358) http://myriascreen.com/ > (4358) o1c(ccc1)/C=C1\C(=NC(N=C1O)=S)O > (4358) 5-(2-furylmethylene)-2-thioxopyrimidine-4,6-diol > (4358) 5 > (4358) 4 > (4358) 3 > (4358) -3.19757652282715 > (4358) 1.80320382118225 > (4358) 3 > (4358) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 -3.3400 -2.4500 0.0000 C 0 0 0 0 0 0 -2.6300 -2.8600 0.0000 O 0 0 0 0 0 0 -2.6000 -2.0200 0.0000 C 0 0 0 0 0 0 -1.7500 -2.5100 0.0000 C 0 0 0 0 0 0 -0.9100 -2.0200 0.0000 C 0 0 0 0 0 0 -0.9000 -1.0400 0.0000 C 0 0 0 0 0 0 -0.0600 -0.5500 0.0000 C 0 0 0 0 0 0 -0.0600 0.4200 0.0000 C 0 0 0 0 0 0 0.7900 0.9200 0.0000 C 0 0 0 0 0 0 1.6300 0.4200 0.0000 C 0 0 0 0 0 0 1.6300 -0.5500 0.0000 C 0 0 0 0 0 0 3.7200 -0.5500 0.0000 C 0 0 0 0 0 0 3.7200 0.3500 0.0000 C 0 0 0 0 0 0 2.6200 0.9900 0.0000 C 0 0 0 0 0 0 2.6200 1.9000 0.0000 C 0 0 0 0 0 0 3.5000 2.4100 0.0000 C 0 0 0 0 0 0 4.3800 1.9000 0.0000 C 0 0 0 0 0 0 4.3800 0.7400 0.0000 C 0 0 0 0 0 0 4.3800 0.4400 0.0000 O 0 0 0 0 0 0 5.3900 0.7400 0.0000 O 0 0 0 0 0 0 5.8700 1.5800 0.0000 C 0 0 0 0 0 0 1.5700 2.5100 0.0000 C 0 0 0 0 0 0 0.7900 -1.0400 0.0000 C 0 0 0 0 0 0 0.7900 -2.0200 0.0000 C 0 0 0 0 0 0 1.5400 -2.4500 0.0000 O 0 0 0 0 0 0 -0.0600 -2.5100 0.0000 C 0 0 0 0 0 0 1.6300 1.2400 0.0000 C 0 0 0 0 0 0 0.7900 1.5800 0.0000 O 0 0 0 0 0 0 -1.7500 -0.5500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0400 0.0000 C 0 0 0 0 0 0 -0.9000 -0.2300 0.0000 C 0 0 0 0 0 0 -3.8800 -3.3800 0.0000 O 0 0 0 0 0 0 -3.3900 -4.2100 0.0000 C 0 0 0 0 0 0 -3.8800 -5.0600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 32 1 0 3 4 1 0 3 30 1 0 4 5 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 29 1 0 6 31 1 0 7 8 1 0 7 23 1 0 8 9 1 0 9 10 1 0 9 28 1 0 10 11 1 0 10 14 1 0 10 27 1 0 11 12 1 0 11 23 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 22 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 23 24 1 0 24 25 2 0 24 26 1 0 29 30 1 0 32 33 1 0 33 34 1 0 M END > (4359) S411450 > (4359) C28H44O6 > (4359) 476.653747558594 > (4359) > (4359) 55 > (4359) G > (4359) 6 > (4359) MyriaScreenII > (4359) http://myriascreen.com/ > (4359) C(=O)(C1CC2C(C3CC(C4(C(CCC4C(CCC(=O)OC)C)C3C(=O)C2)C)O)(CC1)C)OCC > (4359) methyl 4-[5-(ethoxycarbonyl)-16-hydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0< 2,7>.0<11,15>]heptadec-14-yl]pentanoate > (4359) 6 > (4359) 3 > (4359) 9 > (4359) -6.42780923843384 > (4359) 7.38827562332153 > (4359) 6 > (4359) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.3600 0.5100 0.0000 N 0 0 0 0 0 0 -1.3100 1.0500 0.0000 C 0 0 0 0 0 0 -1.3100 2.1400 0.0000 C 0 0 0 0 0 0 -0.3600 2.6800 0.0000 N 0 0 0 0 0 0 0.5800 2.1400 0.0000 C 0 0 0 0 0 0 0.5800 1.0500 0.0000 C 0 0 0 0 0 0 1.3100 0.6300 0.0000 C 0 0 0 0 0 0 -0.3600 -0.3800 0.0000 C 0 0 0 0 0 0 0.5800 -0.9200 0.0000 C 0 0 0 0 0 0 0.5800 -2.0100 0.0000 C 0 0 0 0 0 0 -0.3600 -2.5500 0.0000 C 0 0 0 0 0 0 -1.3100 -2.0100 0.0000 C 0 0 0 0 0 0 -1.3100 -0.9200 0.0000 C 0 0 0 0 0 0 -0.3600 -3.2300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 8 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 M END > (4360) S416827 > (4360) C12H18N2 > (4360) 190.28840637207 > (4360) > (4360) 55 > (4360) H > (4360) 6 > (4360) MyriaScreenII > (4360) http://myriascreen.com/ > (4360) N1(CCNCC1C)c1ccc(cc1)C > (4360) 2-methyl-1-(4-methylphenyl)piperazine > (4360) 2 > (4360) 4 > (4360) 0 > (4360) -3.66817545890808 > (4360) 2.53599691390991 > (4360) 0 > (4360) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.9300 0.4100 0.0000 N 0 0 0 0 0 0 0.0700 0.9200 0.0000 C 0 0 0 0 0 0 0.2800 1.8900 0.0000 N 0 0 0 0 0 0 1.2700 1.9900 0.0000 N 0 0 0 0 0 0 1.6800 1.0900 0.0000 C 0 0 0 0 0 0 2.6600 0.9000 0.0000 S 0 0 0 0 0 0 -0.9400 0.9200 0.0000 C 0 0 0 0 0 0 -0.9300 -0.0900 0.0000 C 0 0 0 0 0 0 -1.8000 -0.5900 0.0000 N 0 0 0 0 0 0 -2.6600 -0.0900 0.0000 C 0 0 0 0 0 0 -2.6600 0.9100 0.0000 C 0 0 0 0 0 0 -1.8000 1.4100 0.0000 C 0 0 0 0 0 0 1.0300 -0.5800 0.0000 C 0 0 0 0 0 0 1.9400 -0.9900 0.0000 C 0 0 0 0 0 0 2.0400 -1.9900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 1 0 14 15 1 0 M END > (4361) ST093556 > (4361) C9H11N5S > (4361) 221.286041259766 > (4361) > (4361) 55 > (4361) A > (4361) 7 > (4361) MyriaScreenII > (4361) http://myriascreen.com/ > (4361) n1(c(nnc1S)c1cnccc1)CCN > (4361) 4-(2-aminoethyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol > (4361) 5 > (4361) 4 > (4361) 4 > (4361) -2.61587357521057 > (4361) -0.838335812091827 > (4361) 0 > (4361) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -0.7400 -1.3900 0.0000 C 0 0 0 0 0 0 0.2600 -1.1900 0.0000 C 0 0 0 0 0 0 1.2400 -0.9900 0.0000 C 0 0 0 0 0 0 2.2300 -0.8000 0.0000 C 0 0 0 0 0 0 3.2100 -0.6000 0.0000 F 0 0 0 0 0 0 2.0300 0.1900 0.0000 F 0 0 0 0 0 0 2.4200 -1.7800 0.0000 F 0 0 0 0 0 0 1.4400 -1.9800 0.0000 F 0 0 0 0 0 0 1.0500 -0.0100 0.0000 F 0 0 0 0 0 0 0.0600 -0.2100 0.0000 F 0 0 0 0 0 0 0.4600 -2.1700 0.0000 F 0 0 0 0 0 0 -1.4800 -0.7200 0.0000 N 0 0 0 0 0 0 -2.3400 -1.2300 0.0000 C 0 0 0 0 0 0 -2.1200 -2.1900 0.0000 N 0 0 0 0 0 0 -1.1500 -2.3000 0.0000 N 0 0 0 0 0 0 -3.2100 -0.7200 0.0000 C 0 0 0 0 0 0 -3.2100 0.2800 0.0000 C 0 0 0 0 0 0 -2.3500 0.8000 0.0000 C 0 0 0 0 0 0 -1.4900 0.2800 0.0000 N 0 0 0 0 0 0 -2.3500 1.8000 0.0000 N 0 0 0 0 0 0 -1.4900 2.3000 0.0000 C 0 0 0 0 0 0 -0.6400 1.8000 0.0000 C 0 0 0 0 0 0 0.2200 2.2900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 15 2 0 2 3 1 0 2 10 1 0 2 11 1 0 3 4 1 0 3 8 1 0 3 9 1 0 4 5 1 0 4 6 1 0 4 7 1 0 12 13 1 0 12 19 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (4362) ST093557 > (4362) C10H9F7N6 > (4362) 346.210723876953 > (4362) > (4362) 55 > (4362) B > (4362) 7 > (4362) MyriaScreenII > (4362) http://myriascreen.com/ > (4362) c1(C(C(C(F)(F)F)(F)F)(F)F)n2c(ccc(n2)NCCN)nn1 > (4362) (2-aminoethyl)[3-(1,1,2,2,3,3,3-heptafluoropropyl)(4-hydro-1,2,4-triazolo[4,3- e]pyridazin-6-yl)]amine > (4362) 6 > (4362) 4 > (4362) 4 > (4362) -3.18018460273743 > (4362) 0.956005752086639 > (4362) 0 > (4362) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -0.4600 -2.0200 0.0000 C 0 0 0 0 0 0 -0.4600 -1.0100 0.0000 C 0 0 0 0 0 0 0.4800 -0.7100 0.0000 N 0 0 0 0 0 0 1.0700 -1.4900 0.0000 C 0 0 0 0 0 0 0.4800 -2.3200 0.0000 N 0 0 0 0 0 0 2.0000 -1.1900 0.0000 S 0 0 0 0 0 0 2.0300 -0.2300 0.0000 C 0 0 0 0 0 0 1.0900 0.1000 0.0000 C 0 0 0 0 0 0 0.8100 1.1000 0.0000 C 0 0 0 0 0 0 1.4600 1.8300 0.0000 N 0 0 0 0 0 0 2.4500 1.6600 0.0000 C 0 0 0 0 0 0 3.0900 2.3900 0.0000 C 0 0 0 0 0 0 2.7800 3.3300 0.0000 N 0 0 0 0 0 0 1.8100 3.5200 0.0000 C 0 0 0 0 0 0 1.1600 2.7700 0.0000 C 0 0 0 0 0 0 -1.3300 -0.5100 0.0000 C 0 0 0 0 0 0 -2.2000 -1.0100 0.0000 N 0 0 0 0 0 0 -2.2000 -2.0200 0.0000 C 0 0 0 0 0 0 -1.3300 -2.5200 0.0000 N 0 0 0 0 0 0 -1.3300 -3.5200 0.0000 C 0 0 0 0 0 0 -3.0900 -2.5200 0.0000 O 0 0 0 0 0 0 -3.0900 -0.4900 0.0000 C 0 0 0 0 0 0 -1.3300 0.5100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 23 2 0 17 18 1 0 17 22 1 0 18 19 1 0 18 21 2 0 19 20 1 0 M END > (4363) ST093559 > (4363) C14H18N6O2S > (4363) 334.402160644531 > (4363) HCl > (4363) 55 > (4363) C > (4363) 7 > (4363) MyriaScreenII > (4363) http://myriascreen.com/ > (4363) c12c(n3c(CN4CCNCC4)csc3n1)c(=O)n(c(n2C)=O)C > (4363) 1,3-dimethyl-6-(piperazinylmethyl)-1,3,5-trihydro-1,3-thiazolino[3,2-h]purine- 2,4-dione > (4363) 8 > (4363) 4 > (4363) 1 > (4363) -3.67305302619934 > (4363) 0.61324805021286 > (4363) 2 > (4363) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -3.0000 -2.0700 0.0000 C 0 0 0 0 0 0 -3.5000 -1.2000 0.0000 C 0 0 0 0 0 0 -3.0000 -0.3400 0.0000 C 0 0 0 0 0 0 -2.0000 -0.3400 0.0000 C 0 0 0 0 0 0 -1.5000 -1.2000 0.0000 C 0 0 0 0 0 0 -2.0000 -2.0700 0.0000 C 0 0 0 0 0 0 -0.5000 -1.2000 0.0000 N 0 0 0 0 0 0 0.0000 -0.3400 0.0000 C 0 0 0 0 0 0 -0.5000 0.5300 0.0000 C 0 0 0 0 0 0 -1.5000 0.5300 0.0000 C 0 0 0 0 0 0 -1.8100 1.4800 0.0000 O 0 0 0 0 0 0 -1.0000 2.0700 0.0000 C 0 0 0 0 0 0 -0.1900 1.4800 0.0000 C 0 0 0 0 0 0 1.0000 -0.3400 0.0000 C 0 0 0 0 0 0 1.5000 -1.2000 0.0000 C 0 0 0 0 0 0 2.5000 -1.2000 0.0000 C 0 0 0 0 0 0 3.0000 -0.3400 0.0000 C 0 0 0 0 0 0 2.5000 0.5300 0.0000 C 0 0 0 0 0 0 1.5000 0.5300 0.0000 C 0 0 0 0 0 0 4.0000 -0.3400 0.0000 C 0 0 0 0 0 0 4.5000 -1.2000 0.0000 N 0 0 0 0 0 0 -0.8700 0.1600 0.0000 C 0 0 0 0 0 0 -4.5000 -1.2000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 23 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 14 1 0 8 22 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 3 0 M END > (4364) ST093561 > (4364) C19H17ClN2O > (4364) 324.8095703125 > (4364) > (4364) 55 > (4364) D > (4364) 7 > (4364) MyriaScreenII > (4364) http://myriascreen.com/ > (4364) c1c(cc2c(c1)NC(C1C2OCC1)(c1ccc(cc1)C#N)C)Cl > (4364) 4-(8-chloro-4-methyl-4,5,3a,9b-tetrahydro-2H,3H,3aH,9bH-oxolano[3,2-c]quinolin -4-yl)benzenecarbonitrile > (4364) 3 > (4364) 4 > (4364) 0 > (4364) -4.75252056121826 > (4364) 4.46769285202026 > (4364) 1 > (4364) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.0000 0.0000 C 0 0 0 0 0 0 -1.6800 0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 1.4600 0.0000 C 0 0 0 0 0 0 -0.8400 1.9400 0.0000 C 0 0 0 0 0 0 0.0000 1.4600 0.0000 C 0 0 0 0 0 0 0.8400 1.9400 0.0000 C 0 0 0 0 0 0 0.8300 2.9000 0.0000 N 0 0 0 0 0 0 1.6800 3.4000 0.0000 N 0 0 0 0 0 0 2.5200 2.9100 0.0000 N 0 0 0 0 0 0 1.6800 1.4600 0.0000 N 0 0 0 0 0 0 -2.5200 1.9400 0.0000 O 0 0 0 0 0 0 -3.3700 1.4600 0.0000 C 0 0 0 0 0 0 -2.5200 0.0000 0.0000 O 0 0 0 0 0 0 -3.3700 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.0000 0.0000 N 0 0 0 0 0 0 1.6800 0.4900 0.0000 C 0 0 0 0 0 0 2.5200 0.0000 0.0000 C 0 0 0 0 0 0 2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 3.3700 -1.4600 0.0000 C 0 0 0 0 0 0 4.2100 -0.9700 0.0000 N 0 0 0 0 0 0 4.2100 0.0000 0.0000 C 0 0 0 0 0 0 3.3600 0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 3 4 2 0 3 14 1 0 4 5 1 0 4 12 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 14 15 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (4365) ST093566 > (4365) C15H16N6O2 > (4365) 312.331268310547 > (4365) > (4365) 55 > (4365) E > (4365) 7 > (4365) MyriaScreenII > (4365) http://myriascreen.com/ > (4365) c1(cc(c(cc1c1nnn[nH]1)OC)OC)NCc1ccncc1 > (4365) (2-(1H-1,2,3,4-tetraazol-5-yl)-4,5-dimethoxyphenyl)(4-pyridylmethyl)amine > (4365) 8 > (4365) 4 > (4365) 3 > (4365) -3.55891895294189 > (4365) 1.19725060462952 > (4365) 2 > (4365) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 -0.5000 -0.4100 0.0000 C 0 0 0 0 0 0 -1.0800 0.4000 0.0000 C 0 0 0 0 0 0 -2.0300 0.0900 0.0000 C 0 0 0 0 0 0 -2.0300 -0.9200 0.0000 C 0 0 0 0 0 0 -1.0800 -1.2200 0.0000 S 0 0 0 0 0 0 -2.8900 -1.4100 0.0000 N 0 0 0 0 0 0 -3.7700 -0.9200 0.0000 C 0 0 0 0 0 0 -3.7700 0.0900 0.0000 C 0 0 0 0 0 0 -2.8900 0.5800 0.0000 C 0 0 0 0 0 0 -2.8900 1.5900 0.0000 C 0 0 0 0 0 0 -3.7700 2.1000 0.0000 O 0 0 0 0 0 0 -3.7700 3.1000 0.0000 C 0 0 0 0 0 0 -4.6300 -1.4200 0.0000 C 0 0 0 0 0 0 -0.7200 1.3300 0.0000 N 0 0 0 0 0 0 -1.2200 2.2100 0.0000 C 0 0 0 0 0 0 -0.5500 2.9300 0.0000 C 0 0 0 0 0 0 0.3600 2.5300 0.0000 C 0 0 0 0 0 0 0.2600 1.5400 0.0000 C 0 0 0 0 0 0 0.5200 -0.5100 0.0000 C 0 0 0 0 0 0 1.1300 -1.3200 0.0000 O 0 0 0 0 0 0 2.0800 -1.0000 0.0000 C 0 0 0 0 0 0 2.0400 -0.0100 0.0000 N 0 0 0 0 0 0 1.0800 0.3000 0.0000 N 0 0 0 0 0 0 2.9100 -1.5500 0.0000 C 0 0 0 0 0 0 2.8400 -2.5400 0.0000 C 0 0 0 0 0 0 3.6600 -3.1000 0.0000 C 0 0 0 0 0 0 4.5700 -2.6600 0.0000 C 0 0 0 0 0 0 4.6300 -1.6700 0.0000 C 0 0 0 0 0 0 3.8100 -1.1300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 14 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 7 13 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 14 15 1 0 14 18 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (4366) ST093568 > (4366) C22H18N4O2S > (4366) 402.476684570313 > (4366) > (4366) 55 > (4366) F > (4366) 7 > (4366) MyriaScreenII > (4366) http://myriascreen.com/ > (4366) c1(c(c2c(cc(nc2s1)C)COC)n1cccc1)c1oc(c2ccccc2)nn1 > (4366) methoxy[6-methyl-2-(5-phenyl(1,3,4-oxadiazol-2-yl))-3-pyrrolylthiopheno[2,3-b] pyridin-4-yl]methane > (4366) 6 > (4366) 4 > (4366) 3 > (4366) -5.55539894104004 > (4366) 5.3473973274231 > (4366) 2 > (4366) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.7800 0.0300 0.0000 C 0 0 0 0 0 0 -2.7500 -0.2200 0.0000 C 0 0 0 0 0 0 -2.9600 -1.2200 0.0000 C 0 0 0 0 0 0 -2.2200 -1.8900 0.0000 C 0 0 0 0 0 0 -1.2700 -1.5900 0.0000 C 0 0 0 0 0 0 -1.0500 -0.6100 0.0000 C 0 0 0 0 0 0 -0.0500 -0.5100 0.0000 C 0 0 0 0 0 0 0.4500 0.3600 0.0000 C 0 0 0 0 0 0 1.4500 0.3600 0.0000 C 0 0 0 0 0 0 1.9500 1.2300 0.0000 C 0 0 0 0 0 0 2.9600 1.2300 0.0000 O 0 0 0 0 0 0 1.4500 2.0900 0.0000 O 0 0 0 0 0 0 1.9500 -0.5100 0.0000 N 0 0 0 0 0 0 0.3400 -1.4300 0.0000 C 0 0 0 0 0 0 -0.4000 -2.0900 0.0000 N 0 0 0 0 0 0 1.3200 -1.6400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 15 1 0 6 7 1 0 7 8 1 0 7 14 1 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 2 0 10 12 1 0 14 15 1 0 14 16 2 0 M END > (4367) ST093573 > (4367) C11H12N2O3 > (4367) 220.227966308594 > (4367) HCl > (4367) 55 > (4367) G > (4367) 7 > (4367) MyriaScreenII > (4367) http://myriascreen.com/ > (4367) c1cccc2NC(C(CC(N)C(O)=O)c12)=O > (4367) 2-amino-3-(2-oxoindolin-3-yl)propanoic acid > (4367) 5 > (4367) 4 > (4367) 4 > (4367) -2.73895835876465 > (4367) 0.610755324363709 > (4367) 3 > (4367) 4 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.3900 -0.5000 0.0000 C 0 0 0 0 0 0 0.3900 -0.0400 0.0000 C 0 0 0 0 0 0 1.1700 -0.5000 0.0000 C 0 0 0 0 0 0 1.9600 -0.0400 0.0000 O 0 0 0 0 0 0 1.9600 0.8800 0.0000 C 0 0 0 0 0 0 0.3900 0.8800 0.0000 O 0 0 0 0 0 0 1.6900 1.8600 0.0000 C 0 0 0 0 0 0 2.7200 1.3200 0.0000 C 0 0 0 0 0 0 1.1700 -1.4100 0.0000 C 0 0 0 0 0 0 0.3900 -1.8600 0.0000 O 0 0 0 0 0 0 -0.3900 -1.4100 0.0000 C 0 0 0 0 0 0 -1.9600 -1.4100 0.0000 O 0 0 0 0 0 0 -1.9600 -0.5000 0.0000 C 0 0 0 0 0 0 -1.1700 -0.0400 0.0000 O 0 0 0 0 0 0 -2.7200 -0.0600 0.0000 C 0 0 0 0 0 0 -1.9600 1.0100 0.0000 C 0 0 0 0 0 0 1.8700 -1.8100 0.0000 C 0 0 0 0 0 0 2.6300 -1.3700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 14 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 9 10 1 0 9 17 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 17 18 1 0 M END > (4368) ST093576 > (4368) C12H20O6 > (4368) 260.287200927734 > (4368) > (4368) 55 > (4368) H > (4368) 7 > (4368) MyriaScreenII > (4368) http://myriascreen.com/ > (4368) O1C2C(C3C(OC(O3)(C)C)C(O2)CO)OC1(C)C > (4368) (4,4,11,11-tetramethyl-3,5,8,10,12-pentaoxatricyclo[7.3.0.0<2,6>]dodec-7-yl)me than-1-ol > (4368) 6 > (4368) 4 > (4368) 2 > (4368) -2.55531883239746 > (4368) -1.7055538892746 > (4368) 6 > (4368) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.4000 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4000 0.5300 0.0000 O 0 0 0 0 0 0 -1.2100 1.0000 0.0000 C 0 0 0 0 0 0 -2.0400 0.5200 0.0000 C 0 0 0 0 0 0 -2.8700 1.0000 0.0000 C 0 0 0 0 0 0 -2.8700 1.9700 0.0000 C 0 0 0 0 0 0 -2.0400 2.4600 0.0000 C 0 0 0 0 0 0 -1.2100 1.9700 0.0000 C 0 0 0 0 0 0 0.4100 -1.1900 0.0000 O 0 0 0 0 0 0 1.2100 -0.7300 0.0000 C 0 0 0 0 0 0 2.0400 -1.2100 0.0000 C 0 0 0 0 0 0 2.8700 -0.7300 0.0000 C 0 0 0 0 0 0 2.8700 0.2400 0.0000 C 0 0 0 0 0 0 2.0400 0.7200 0.0000 C 0 0 0 0 0 0 1.2100 0.2400 0.0000 C 0 0 0 0 0 0 -1.2000 -1.1900 0.0000 N 0 0 0 0 0 0 -2.2500 -0.5900 0.0000 C 0 0 0 0 0 0 -1.2000 -2.4600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 16 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 18 1 0 M END > (4369) ST093577 > (4369) C15H29NO2 > (4369) 255.400802612305 > (4369) > (4369) 55 > (4369) A > (4369) 8 > (4369) MyriaScreenII > (4369) http://myriascreen.com/ > (4369) C(OC1CCCCC1)(OC1CCCCC1)N(C)C > (4369) (dicyclohexyloxymethyl)dimethylamine > (4369) 3 > (4369) 4 > (4369) 4 > (4369) -4.39112949371338 > (4369) 3.69716310501099 > (4369) 2 > (4369) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.0000 0.9200 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 -0.8200 2.2300 0.0000 C 0 0 0 0 0 0 -0.8300 3.1800 0.0000 C 0 0 0 0 0 0 0.0000 3.6400 0.0000 C 0 0 0 0 0 0 -0.0100 4.5600 0.0000 N 0 0 0 0 0 0 1.0300 5.1500 0.0000 C 0 0 0 0 0 0 -1.0800 5.1800 0.0000 C 0 0 0 0 0 0 0.8200 3.1700 0.0000 C 0 0 0 0 0 0 0.8200 2.2200 0.0000 C 0 0 0 0 0 0 -0.7200 0.5000 0.0000 C 0 0 0 0 0 0 -1.5500 0.9800 0.0000 C 0 0 0 0 0 0 -2.3700 0.5100 0.0000 C 0 0 0 0 0 0 -2.3700 -0.4400 0.0000 C 0 0 0 0 0 0 -3.1600 -0.8900 0.0000 N 0 0 0 0 0 0 -3.1700 -2.0900 0.0000 C 0 0 0 0 0 0 -4.2400 -0.2700 0.0000 C 0 0 0 0 0 0 -1.5400 -0.9200 0.0000 C 0 0 0 0 0 0 -0.7300 -0.4500 0.0000 C 0 0 0 0 0 0 1.0800 0.2900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 20 1 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 1 0 6 8 1 0 9 10 2 0 11 12 2 0 11 19 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 2 0 M END > (4370) ST093578 > (4370) C17H22N2O > (4370) 270.374572753906 > (4370) > (4370) 55 > (4370) B > (4370) 8 > (4370) MyriaScreenII > (4370) http://myriascreen.com/ > (4370) C(c1ccc(cc1)N(C)C)(c1ccc(cc1)N(C)C)O > (4370) bis[4-(dimethylamino)phenyl]methan-1-ol > (4370) 3 > (4370) 4 > (4370) 1 > (4370) -4.65323209762573 > (4370) 4.43434476852417 > (4370) 1 > (4370) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 O 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 2.1600 -2.0000 0.0000 C 0 0 0 0 0 0 2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 O 0 0 0 0 0 0 3.0300 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 18 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (4371) ST093579 > (4371) C15H14O3 > (4371) 242.274353027344 > (4371) > (4371) 55 > (4371) C > (4371) 8 > (4371) MyriaScreenII > (4371) http://myriascreen.com/ > (4371) C(C(OCc1ccccc1)c1ccccc1)(=O)O > (4371) 2-phenyl-2-(phenylmethoxy)acetic acid > (4371) 3 > (4371) 4 > (4371) 4 > (4371) -3.9066743850708 > (4371) 3.12953495979309 > (4371) 3 > (4371) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.4300 1.2500 0.0000 N 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 O 0 0 0 0 0 0 3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 M END > (4372) ST093581 > (4372) C16H19NO > (4372) 241.332992553711 > (4372) > (4372) 55 > (4372) D > (4372) 8 > (4372) MyriaScreenII > (4372) http://myriascreen.com/ > (4372) N(C(Cc1ccccc1)c1ccc(cc1)OC)C > (4372) [1-(4-methoxyphenyl)-2-phenylethyl]methylamine > (4372) 2 > (4372) 4 > (4372) 2 > (4372) -4.37437677383423 > (4372) 4.08500385284424 > (4372) 1 > (4372) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.1700 -2.2500 0.0000 N 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 O 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 O 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 2.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 M END > (4373) ST093582 > (4373) C14H21NO2 > (4373) 235.326278686523 > (4373) > (4373) 55 > (4373) E > (4373) 8 > (4373) MyriaScreenII > (4373) http://myriascreen.com/ > (4373) N1CC(CCC1)Oc1ccccc1OC(C)C > (4373) 3-[2-(methylethoxy)phenoxy]piperidine > (4373) 3 > (4373) 4 > (4373) 4 > (4373) -4.04539442062378 > (4373) 3.35524153709412 > (4373) 2 > (4373) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 21 0 0 0 0 0 0 0 0999 V2000 0.5300 2.2500 0.0000 N 0 0 0 0 0 0 -0.0400 1.4600 0.0000 C 0 0 0 0 0 0 0.5300 0.6700 0.0000 N 0 0 0 0 0 0 1.4600 0.9700 0.0000 C 0 0 0 0 0 0 1.4600 1.9400 0.0000 C 0 0 0 0 0 0 2.3000 2.4300 0.0000 C 0 0 0 0 0 0 3.1400 1.9400 0.0000 C 0 0 0 0 0 0 3.1400 0.9700 0.0000 C 0 0 0 0 0 0 2.3000 0.4900 0.0000 C 0 0 0 0 0 0 0.5300 -0.3000 0.0000 C 0 0 0 0 0 0 -0.3400 -0.7200 0.0000 C 0 0 0 0 0 0 -0.5600 -1.6700 0.0000 C 0 0 0 0 0 0 0.0500 -2.4300 0.0000 C 0 0 0 0 0 0 1.0200 -2.4300 0.0000 C 0 0 0 0 0 0 1.6300 -1.6700 0.0000 C 0 0 0 0 0 0 1.4100 -0.7200 0.0000 C 0 0 0 0 0 0 0.5300 -1.0400 0.0000 N 0 0 0 0 0 0 -1.0100 1.4600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 10 16 1 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 M END > (4374) ST093583 > (4374) C15H19N3 > (4374) 241.336074829102 > (4374) > (4374) 55 > (4374) F > (4374) 8 > (4374) MyriaScreenII > (4374) http://myriascreen.com/ > (4374) n1c(n(c2c1cccc2)C1CC2CCC(C1)N2)C > (4374) 1-(8-azabicyclo[3.2.1]oct-3-yl)-2-methylbenzimidazole > (4374) 3 > (4374) 4 > (4374) 1 > (4374) -4.31725597381592 > (4374) 3.90166616439819 > (4374) 0 > (4374) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 N 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 N 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 N 0 0 0 0 0 0 0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 2.2500 0.0000 O 0 0 0 0 0 0 0.4300 0.7500 0.0000 N 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 2.1600 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (4375) ST093584 > (4375) C13H20N4O > (4375) 248.328155517578 > (4375) > (4375) 55 > (4375) G > (4375) 8 > (4375) MyriaScreenII > (4375) http://myriascreen.com/ > (4375) c1(c(nccc1)N1CCNCC1)C(=O)NCCC > (4375) (2-piperazinyl(3-pyridyl))-N-propylcarboxamide > (4375) 5 > (4375) 4 > (4375) 3 > (4375) -3.47832632064819 > (4375) 1.36515736579895 > (4375) 1 > (4375) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.4900 0.0000 S 0 0 0 0 0 0 0.8700 0.0100 0.0000 O 0 0 0 0 0 0 -0.8700 0.0000 0.0000 O 0 0 0 0 0 0 -0.8600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7400 -0.4900 0.0000 C 0 0 0 0 0 0 -1.7400 0.5100 0.0000 C 0 0 0 0 0 0 -2.6100 1.0000 0.0000 C 0 0 0 0 0 0 -3.4700 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5100 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7400 -0.5000 0.0000 C 0 0 0 0 0 0 2.6100 -1.0000 0.0000 C 0 0 0 0 0 0 3.4700 -0.5000 0.0000 C 0 0 0 0 0 0 3.4700 0.4900 0.0000 C 0 0 0 0 0 0 2.6000 0.9900 0.0000 C 0 0 0 0 0 0 1.7400 0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 2 0 1 4 1 0 1 11 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (4376) ST093585 > (4376) C14H14O2S > (4376) 246.329956054688 > (4376) > (4376) 55 > (4376) H > (4376) 8 > (4376) MyriaScreenII > (4376) http://myriascreen.com/ > (4376) S(=O)(=O)(Cc1ccccc1)Cc1ccccc1 > (4376) phenyl[benzylsulfonyl]methane > (4376) 2 > (4376) 4 > (4376) 2 > (4376) -3.94328927993774 > (4376) 2.54719090461731 > (4376) 2 > (4376) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.5600 -0.3000 0.0000 N 0 0 0 0 0 0 -2.4200 0.2000 0.0000 C 0 0 0 0 0 0 -2.4200 1.2000 0.0000 C 0 0 0 0 0 0 -1.5600 1.7000 0.0000 C 0 0 0 0 0 0 -0.6900 1.2000 0.0000 C 0 0 0 0 0 0 -0.6900 0.2000 0.0000 C 0 0 0 0 0 0 0.1800 -0.3000 0.0000 N 0 0 0 0 0 0 0.4000 -1.2700 0.0000 C 0 0 0 0 0 0 1.3000 -1.7000 0.0000 C 0 0 0 0 0 0 2.2000 -1.2700 0.0000 C 0 0 0 0 0 0 2.4200 -0.3000 0.0000 N 0 0 0 0 0 0 1.8000 0.4900 0.0000 C 0 0 0 0 0 0 0.8000 0.4900 0.0000 C 0 0 0 0 0 0 0.1800 1.7000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 14 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (4377) ST093587 > (4377) C10H14ClN3 > (4377) 211.694076538086 > (4377) > (4377) 55 > (4377) A > (4377) 9 > (4377) MyriaScreenII > (4377) http://myriascreen.com/ > (4377) n1cccc(c1N1CCCNCC1)Cl > (4377) 1-(3-chloro-2-pyridyl)-1,4-diazaperhydroepine > (4377) 3 > (4377) 4 > (4377) 0 > (4377) -3.4692702293396 > (4377) 1.94081270694733 > (4377) 0 > (4377) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -1.1200 -3.2700 0.0000 N 0 0 0 0 0 0 -1.9800 -2.7700 0.0000 C 0 0 0 0 0 0 -1.9800 -1.7700 0.0000 C 0 0 0 0 0 0 -1.1200 -1.2700 0.0000 C 0 0 0 0 0 0 -0.2500 -1.7700 0.0000 C 0 0 0 0 0 0 -0.2500 -2.7700 0.0000 C 0 0 0 0 0 0 -1.1200 -0.2700 0.0000 N 0 0 0 0 0 0 -0.3100 0.3200 0.0000 C 0 0 0 0 0 0 -0.6200 1.2700 0.0000 C 0 0 0 0 0 0 -1.6200 1.2700 0.0000 C 0 0 0 0 0 0 -1.9300 0.3200 0.0000 N 0 0 0 0 0 0 0.2500 1.7700 0.0000 C 0 0 0 0 0 0 1.1200 1.2700 0.0000 C 0 0 0 0 0 0 1.9800 1.7700 0.0000 C 0 0 0 0 0 0 1.9800 2.7700 0.0000 C 0 0 0 0 0 0 1.1200 3.2700 0.0000 C 0 0 0 0 0 0 0.2500 2.7700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 7 11 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (4378) ST093588 > (4378) C14H17N3 > (4378) 227.309204101563 > (4378) > (4378) 55 > (4378) B > (4378) 9 > (4378) MyriaScreenII > (4378) http://myriascreen.com/ > (4378) N1CCC(CC1)n1cc(cn1)c1ccccc1 > (4378) 4-phenyl-1-(4-piperidyl)pyrazole > (4378) 3 > (4378) 4 > (4378) 1 > (4378) -4.02094793319702 > (4378) 3.21376323699951 > (4378) 0 > (4378) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1600 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 N 0 0 0 0 0 0 2.1600 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 17 1 0 10 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (4379) ST093589 > (4379) C14H17N3 > (4379) 227.309204101563 > (4379) > (4379) 55 > (4379) C > (4379) 9 > (4379) MyriaScreenII > (4379) http://myriascreen.com/ > (4379) n1c2c(cccc2)cc(c1N1CCNCC1)C > (4379) (3-methyl-2-quinolyl)piperazine > (4379) 3 > (4379) 4 > (4379) 0 > (4379) -4.07258129119873 > (4379) 3.17169237136841 > (4379) 0 > (4379) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -0.0600 1.4800 0.0000 O 0 0 0 0 0 0 0.9200 1.4800 0.0000 N 0 0 0 0 0 0 1.2400 0.5400 0.0000 C 0 0 0 0 0 0 0.4200 -0.0600 0.0000 N 0 0 0 0 0 0 -0.3700 0.5300 0.0000 C 0 0 0 0 0 0 -1.2400 0.0200 0.0000 C 0 0 0 0 0 0 -2.1000 0.5300 0.0000 C 0 0 0 0 0 0 -2.9700 0.0200 0.0000 C 0 0 0 0 0 0 -2.9700 -0.9800 0.0000 N 0 0 0 0 0 0 -2.1000 -1.4800 0.0000 C 0 0 0 0 0 0 -1.2400 -0.9800 0.0000 C 0 0 0 0 0 0 2.1000 0.0300 0.0000 C 0 0 0 0 0 0 2.9700 0.5400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 12 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 M END > (4380) ST093591 > (4380) C9H15N3O > (4380) 181.237716674805 > (4380) > (4380) 55 > (4380) D > (4380) 9 > (4380) MyriaScreenII > (4380) http://myriascreen.com/ > (4380) o1nc(nc1C1CCNCC1)CC > (4380) 3-ethyl-5-(4-piperidyl)-1,2,4-oxadiazole > (4380) 4 > (4380) 4 > (4380) 2 > (4380) -2.95878434181213 > (4380) 0.75422739982605 > (4380) 1 > (4380) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 O 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 O 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 N 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 N 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 11 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 M END > (4381) ST093593 > (4381) C9H18N2O2 > (4381) 186.254196166992 > (4381) > (4381) 55 > (4381) E > (4381) 9 > (4381) MyriaScreenII > (4381) http://myriascreen.com/ > (4381) C(=O)(NCC)COC1CCNCC1 > (4381) N-ethyl-2-(4-piperidyloxy)acetamide > (4381) 4 > (4381) 4 > (4381) 4 > (4381) -2.54525279998779 > (4381) -0.587211966514587 > (4381) 2 > (4381) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -0.4400 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.2900 2.0100 0.0000 C 0 0 0 0 0 0 -0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -0.4400 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4400 -2.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (4382) ST093594 > (4382) C12H17N > (4382) 175.273727416992 > (4382) > (4382) 55 > (4382) F > (4382) 9 > (4382) MyriaScreenII > (4382) http://myriascreen.com/ > (4382) c1(cc(C2CCNCC2)ccc1)C > (4382) 4-(3-methylphenyl)piperidine > (4382) 1 > (4382) 4 > (4382) 1 > (4382) -3.86501693725586 > (4382) 3.47518515586853 > (4382) 0 > (4382) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.1400 -0.5700 0.0000 C 0 0 0 0 0 0 -0.1400 -0.5700 0.0000 C 0 0 0 0 0 0 0.4500 -1.3800 0.0000 O 0 0 0 0 0 0 1.4000 -1.0700 0.0000 N 0 0 0 0 0 0 1.4000 -0.0700 0.0000 C 0 0 0 0 0 0 0.4500 0.2400 0.0000 N 0 0 0 0 0 0 2.2700 0.4300 0.0000 C 0 0 0 0 0 0 3.1400 -0.0700 0.0000 C 0 0 0 0 0 0 2.2700 1.4300 0.0000 C 0 0 0 0 0 0 -1.6400 -1.4300 0.0000 C 0 0 0 0 0 0 -2.6400 -1.4300 0.0000 C 0 0 0 0 0 0 -3.1400 -0.5700 0.0000 N 0 0 0 0 0 0 -2.6400 0.3000 0.0000 C 0 0 0 0 0 0 -1.6400 0.3000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 14 1 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (4383) ST093598 > (4383) C10H17N3O > (4383) 195.264602661133 > (4383) > (4383) 55 > (4383) G > (4383) 9 > (4383) MyriaScreenII > (4383) http://myriascreen.com/ > (4383) C1(c2onc(n2)C(C)C)CCNCC1 > (4383) 3-(methylethyl)-5-(4-piperidyl)-1,2,4-oxadiazole > (4383) 4 > (4383) 4 > (4383) 2 > (4383) -3.18946123123169 > (4383) 1.2509788274765 > (4383) 1 > (4383) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 1.1400 1.4800 0.0000 N 0 0 0 0 0 0 0.1500 1.6300 0.0000 C 0 0 0 0 0 0 -0.0300 2.6100 0.0000 C 0 0 0 0 0 0 0.8600 3.0800 0.0000 O 0 0 0 0 0 0 1.5800 2.3900 0.0000 C 0 0 0 0 0 0 2.5600 2.5600 0.0000 O 0 0 0 0 0 0 -0.0900 3.6100 0.0000 C 0 0 0 0 0 0 -1.0000 4.0400 0.0000 C 0 0 0 0 0 0 -1.0700 5.0400 0.0000 C 0 0 0 0 0 0 -0.2300 5.6000 0.0000 C 0 0 0 0 0 0 0.6700 5.1500 0.0000 C 0 0 0 0 0 0 0.7300 4.1600 0.0000 C 0 0 0 0 0 0 -0.5500 0.9000 0.0000 C 0 0 0 0 0 0 -0.2600 -0.0500 0.0000 C 0 0 0 0 0 0 -0.9500 -0.7800 0.0000 C 0 0 0 0 0 0 -1.9300 -0.5400 0.0000 C 0 0 0 0 0 0 -2.2000 0.4300 0.0000 C 0 0 0 0 0 0 -1.5100 1.1500 0.0000 C 0 0 0 0 0 0 0.4700 0.6800 0.0000 O 0 0 0 0 0 0 1.6100 0.6000 0.0000 C 0 0 0 0 0 0 2.3500 -0.0700 0.0000 C 0 0 0 0 0 0 3.2900 0.2800 0.0000 S 0 0 0 0 0 0 3.9100 -0.5000 0.0000 C 0 0 0 0 0 0 3.3600 -1.3300 0.0000 C 0 0 0 0 0 0 2.4000 -1.0700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 1 0 2 3 1 0 2 13 1 0 2 19 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 1 0 21 22 1 0 21 25 2 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (4384) ST093605 > (4384) C20H17NO3S > (4384) 351.425933837891 > (4384) > (4384) 55 > (4384) H > (4384) 9 > (4384) MyriaScreenII > (4384) http://myriascreen.com/ > (4384) N1(C(C(c2ccccc2)OC1=O)(c1ccccc1)O)Cc1sccc1 > (4384) 4-hydroxy-4,5-diphenyl-3-(2-thienylmethyl)-1,3-oxazolidin-2-one > (4384) 4 > (4384) 4 > (4384) 3 > (4384) -5.25266981124878 > (4384) 5.75270462036133 > (4384) 3 > (4384) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 3.1100 -0.6500 0.0000 C 0 0 0 0 0 0 2.1600 -0.3300 0.0000 N 0 0 0 0 0 0 1.9600 0.6400 0.0000 C 0 0 0 0 0 0 2.7300 1.2900 0.0000 N 0 0 0 0 0 0 3.7000 0.9700 0.0000 C 0 0 0 0 0 0 3.8900 -0.0100 0.0000 C 0 0 0 0 0 0 4.8600 -0.3200 0.0000 C 0 0 0 0 0 0 5.6200 0.3300 0.0000 C 0 0 0 0 0 0 5.4300 1.3000 0.0000 C 0 0 0 0 0 0 4.4600 1.6400 0.0000 C 0 0 0 0 0 0 1.0300 0.9500 0.0000 C 0 0 0 0 0 0 0.2900 0.2900 0.0000 S 0 0 0 0 0 0 -0.6400 0.6100 0.0000 C 0 0 0 0 0 0 -1.4700 0.0100 0.0000 N 0 0 0 0 0 0 -2.2700 0.6100 0.0000 C 0 0 0 0 0 0 -1.9600 1.5600 0.0000 N 0 0 0 0 0 0 -0.9500 1.5600 0.0000 N 0 0 0 0 0 0 -3.2100 0.3000 0.0000 C 0 0 0 0 0 0 -3.9500 0.9500 0.0000 C 0 0 0 0 0 0 -4.8900 0.6500 0.0000 C 0 0 0 0 0 0 -5.6200 1.3100 0.0000 C 0 0 0 0 0 0 3.2700 -1.6400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 2 0 2 3 1 0 3 4 2 0 3 11 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (4385) ST093611 > (4385) C15H17N5OS > (4385) 315.399078369141 > (4385) > (4385) 55 > (4385) A > (4385) 10 > (4385) MyriaScreenII > (4385) http://myriascreen.com/ > (4385) c1([nH]c(CSc2[nH]c(CCCC)nn2)nc2c1cccc2)=O > (4385) 2-[(5-butyl-4H-1,2,4-triazol-3-ylthio)methyl]-3-hydroquinazolin-4-one > (4385) 6 > (4385) 4 > (4385) 6 > (4385) -4.1009087562561 > (4385) 2.72761178016663 > (4385) 1 > (4385) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 27 0 0 0 0 0 0 0 0999 V2000 -0.2900 -0.7700 0.0000 N 0 0 0 0 0 0 0.5800 -0.2700 0.0000 C 0 0 0 0 0 0 0.5800 0.7300 0.0000 N 0 0 0 0 0 0 -0.2900 1.2300 0.0000 C 0 0 0 0 0 0 -0.2900 2.2200 0.0000 O 0 0 0 0 0 0 -1.1500 0.7300 0.0000 C 0 0 0 0 0 0 -1.1500 -0.2700 0.0000 C 0 0 0 0 0 0 -2.1000 -0.5800 0.0000 C 0 0 0 0 0 0 -2.6900 0.2300 0.0000 C 0 0 0 0 0 0 -2.1000 1.0400 0.0000 N 0 0 0 0 0 0 -3.6800 0.1200 0.0000 C 0 0 0 0 0 0 -4.0800 -0.7900 0.0000 C 0 0 0 0 0 0 -3.4900 -1.6000 0.0000 C 0 0 0 0 0 0 -2.5000 -1.4900 0.0000 C 0 0 0 0 0 0 -3.8900 -2.5000 0.0000 F 0 0 0 0 0 0 1.5400 1.0400 0.0000 C 0 0 0 0 0 0 2.1300 0.2200 0.0000 C 0 0 0 0 0 0 1.5300 -0.5900 0.0000 S 0 0 0 0 0 0 3.0900 0.5300 0.0000 C 0 0 0 0 0 0 3.0900 1.5400 0.0000 S 0 0 0 0 0 0 2.1400 1.8500 0.0000 C 0 0 0 0 0 0 3.3500 2.5000 0.0000 O 0 0 0 0 0 0 4.0800 1.5400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 16 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 20 22 2 0 20 23 2 0 M END > (4386) ST093614 > (4386) C14H10FN3O3S2 > (4386) 351.382232666016 > (4386) > (4386) 55 > (4386) B > (4386) 10 > (4386) MyriaScreenII > (4386) http://myriascreen.com/ > (4386) n1c2c(c(n3c1SC1C3CS(C1)(=O)=O)=O)[nH]c1c2cc(cc1)F > (4386) 7-fluoro-12-hydro-1H,3H,12aH,3aH-indolo[3',2'-5,4]pyrimidino[2,1-b]thiolano[3, 4-d]1,3-thiazolidine-2,2,11-trione > (4386) 6 > (4386) 4 > (4386) 0 > (4386) -3.63420677185059 > (4386) 0.583502650260925 > (4386) 3 > (4386) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 2.5100 -2.5400 0.0000 C 0 0 0 0 0 0 1.6100 -2.0900 0.0000 C 0 0 0 0 0 0 1.5500 -1.1000 0.0000 C 0 0 0 0 0 0 2.3900 -0.5500 0.0000 C 0 0 0 0 0 0 2.3200 0.4400 0.0000 C 0 0 0 0 0 0 3.1500 0.9900 0.0000 C 0 0 0 0 0 0 4.0400 0.5500 0.0000 C 0 0 0 0 0 0 4.8700 1.1000 0.0000 C 0 0 0 0 0 0 4.8100 2.1000 0.0000 C 0 0 0 0 0 0 3.9100 2.5400 0.0000 C 0 0 0 0 0 0 3.0800 1.9900 0.0000 C 0 0 0 0 0 0 1.4300 0.8900 0.0000 N 0 0 0 0 0 0 0.5900 0.3300 0.0000 S 0 0 0 0 0 0 -0.1700 -0.3000 0.0000 C 0 0 0 0 0 0 -1.1100 0.0500 0.0000 C 0 0 0 0 0 0 -1.8800 -0.5900 0.0000 C 0 0 0 0 0 0 -2.8800 -0.4400 0.0000 C 0 0 0 0 0 0 -3.3300 -1.3400 0.0000 C 0 0 0 0 0 0 -4.3300 -1.3900 0.0000 C 0 0 0 0 0 0 -4.8700 -0.5500 0.0000 C 0 0 0 0 0 0 -4.4200 0.3400 0.0000 C 0 0 0 0 0 0 -3.4200 0.3900 0.0000 C 0 0 0 0 0 0 -2.6100 -2.0400 0.0000 O 0 0 0 0 0 0 -1.7200 -1.5800 0.0000 C 0 0 0 0 0 0 -0.7800 -1.9300 0.0000 C 0 0 0 0 0 0 -0.0100 -1.2900 0.0000 C 0 0 0 0 0 0 0.0000 1.1400 0.0000 O 0 0 0 0 0 0 1.1900 -0.4700 0.0000 O 0 0 0 0 0 0 3.2800 -0.9900 0.0000 C 0 0 0 0 0 0 3.3500 -1.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 30 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 29 1 0 5 6 1 0 5 12 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 13 14 1 0 13 27 2 0 13 28 2 0 14 15 2 0 14 26 1 0 15 16 1 0 16 17 1 0 16 24 2 0 17 18 1 0 17 22 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 1 0 24 25 1 0 25 26 2 0 29 30 2 0 M END > (4387) ST093616 > (4387) C25H19NO3S > (4387) 413.496795654297 > (4387) > (4387) 55 > (4387) C > (4387) 10 > (4387) MyriaScreenII > (4387) http://myriascreen.com/ > (4387) c1ccc(C(NS(c2cc3c4c(cccc4)oc3cc2)(=O)=O)c2ccccc2)cc1 > (4387) (diphenylmethyl)(dibenzo[b,d]furan-2-ylsulfonyl)amine > (4387) 4 > (4387) 3 > (4387) 2 > (4387) -6.2055778503418 > (4387) 7.36100769042969 > (4387) 3 > (4387) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -4.1900 -0.0600 0.0000 S 0 0 0 0 0 0 -3.1900 -0.0600 0.0000 N 0 0 0 0 0 0 -2.6900 -0.9200 0.0000 C 0 0 0 0 0 0 -1.6900 -0.9200 0.0000 C 0 0 0 0 0 0 -1.2100 -0.0400 0.0000 N 0 0 0 0 0 0 -1.7100 0.8200 0.0000 C 0 0 0 0 0 0 -2.7000 0.8200 0.0000 C 0 0 0 0 0 0 -0.2100 -0.0400 0.0000 C 0 0 0 0 0 0 0.2900 0.8300 0.0000 C 0 0 0 0 0 0 1.2900 0.8500 0.0000 C 0 0 0 0 0 0 1.8100 -0.0300 0.0000 O 0 0 0 0 0 0 2.8300 -0.0400 0.0000 C 0 0 0 0 0 0 3.3000 -0.9100 0.0000 C 0 0 0 0 0 0 4.2900 -0.9400 0.0000 C 0 0 0 0 0 0 4.8100 -0.0900 0.0000 C 0 0 0 0 0 0 4.3300 0.7900 0.0000 C 0 0 0 0 0 0 3.3300 0.8000 0.0000 C 0 0 0 0 0 0 5.7900 -0.3300 0.0000 C 0 0 0 0 0 0 5.8600 -1.3200 0.0000 C 0 0 0 0 0 0 4.9400 -1.7000 0.0000 C 0 0 0 0 0 0 -0.2200 1.7000 0.0000 O 0 0 0 0 0 0 -5.1600 -0.3200 0.0000 N 0 0 0 0 0 0 -5.8600 0.4000 0.0000 C 0 0 0 0 0 0 -5.4200 -1.2800 0.0000 C 0 0 0 0 0 0 -4.7000 0.8000 0.0000 O 0 0 0 0 0 0 -4.6900 -0.9200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 25 2 0 1 26 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 21 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 19 20 1 0 22 23 1 0 22 24 1 0 M END > (4388) ST093617 > (4388) C18H29N3O4S > (4388) 383.512084960938 > (4388) > (4388) 55 > (4388) D > (4388) 10 > (4388) MyriaScreenII > (4388) http://myriascreen.com/ > (4388) S(N1CCN(CC(COc2cc3c(CCC3)cc2)O)CC1)(N(C)C)(=O)=O > (4388) {[4-(2-hydroxy-3-indan-5-yloxypropyl)piperazinyl]sulfonyl}dimethylamine > (4388) 7 > (4388) 4 > (4388) 5 > (4388) -4.51131629943848 > (4388) 2.53440237045288 > (4388) 4 > (4388) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.7500 1.2300 0.0000 N 0 0 0 0 0 0 0.2500 1.2300 0.0000 S 0 0 0 0 0 0 1.2500 1.2300 0.0000 C 0 0 0 0 0 0 1.7500 2.0900 0.0000 C 0 0 0 0 0 0 2.7500 2.0900 0.0000 C 0 0 0 0 0 0 3.2500 1.2300 0.0000 C 0 0 0 0 0 0 2.7500 0.3600 0.0000 C 0 0 0 0 0 0 1.7500 0.3600 0.0000 C 0 0 0 0 0 0 3.2500 -0.5000 0.0000 O 0 0 0 0 0 0 2.7500 -1.3700 0.0000 C 0 0 0 0 0 0 3.2500 -2.2300 0.0000 C 0 0 0 0 0 0 4.2500 1.2300 0.0000 F 0 0 0 0 0 0 0.2500 2.2300 0.0000 O 0 0 0 0 0 0 0.2500 0.2300 0.0000 O 0 0 0 0 0 0 -1.2500 0.3600 0.0000 C 0 0 0 0 0 0 -2.2500 0.3600 0.0000 C 0 0 0 0 0 0 -2.7500 1.2200 0.0000 C 0 0 0 0 0 0 -3.7500 1.2200 0.0000 C 0 0 0 0 0 0 -4.2500 0.3500 0.0000 N 0 0 0 0 0 0 -3.7400 -0.5200 0.0000 C 0 0 0 0 0 0 -2.7400 -0.5100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 2 3 1 0 2 13 2 0 2 14 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 12 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (4389) ST093618 > (4389) C14H15FN2O3S > (4389) 310.349182128906 > (4389) > (4389) 55 > (4389) E > (4389) 10 > (4389) MyriaScreenII > (4389) http://myriascreen.com/ > (4389) N(Cc1ccncc1)S(c1cc(OCC)c(F)cc1)(=O)=O > (4389) [(3-ethoxy-4-fluorophenyl)sulfonyl](4-pyridylmethyl)amine > (4389) 5 > (4389) 4 > (4389) 4 > (4389) -3.82094097137451 > (4389) 1.88432919979095 > (4389) 3 > (4389) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 1.7300 -0.2200 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7200 0.0000 C 0 0 0 0 0 0 3.4700 -1.2500 0.0000 N 0 0 0 0 0 0 3.4700 -0.2200 0.0000 C 0 0 0 0 0 0 2.6000 0.2600 0.0000 N 0 0 0 0 0 0 2.6000 1.2600 0.0000 C 0 0 0 0 0 0 1.7400 1.7500 0.0000 C 0 0 0 0 0 0 1.7400 2.7400 0.0000 C 0 0 0 0 0 0 2.6000 3.2400 0.0000 C 0 0 0 0 0 0 3.4600 2.7400 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 0.8800 1.2600 0.0000 Cl 0 0 0 0 0 0 4.3400 0.2600 0.0000 O 0 0 0 0 0 0 2.6000 -2.7500 0.0000 O 0 0 0 0 0 0 0.8600 -1.7300 0.0000 C 0 0 0 0 0 0 -0.0100 -1.2300 0.0000 N 0 0 0 0 0 0 -0.0100 -0.2300 0.0000 C 0 0 0 0 0 0 0.8600 0.2700 0.0000 N 0 0 0 0 0 0 -0.8700 -1.7300 0.0000 C 0 0 0 0 0 0 -1.7400 -1.2300 0.0000 C 0 0 0 0 0 0 -2.6100 -1.7300 0.0000 C 0 0 0 0 0 0 -3.4700 -1.2300 0.0000 C 0 0 0 0 0 0 -4.3400 -1.7300 0.0000 C 0 0 0 0 0 0 -4.3400 -2.7300 0.0000 C 0 0 0 0 0 0 -3.4700 -3.2400 0.0000 C 0 0 0 0 0 0 -2.6100 -2.7300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 15 2 0 4 5 1 0 5 6 1 0 5 14 2 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 16 17 1 0 17 18 1 0 17 20 1 0 18 19 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 27 2 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 M END > (4390) ST093623 > (4390) C20H19ClN4O2 > (4390) 382.849334716797 > (4390) > (4390) 55 > (4390) F > (4390) 10 > (4390) MyriaScreenII > (4390) http://myriascreen.com/ > (4390) c12n(c(=O)[nH]c(c1CN(CN2)CCc1ccccc1)=O)c1c(Cl)cccc1 > (4390) 1-(2-chlorophenyl)-6-(2-phenylethyl)-1,3,5,6,7,8-hexahydro-6,8-diazaquinazolin e-2,4-dione > (4390) 6 > (4390) 4 > (4390) 2 > (4390) -4.60345792770386 > (4390) 3.21304798126221 > (4390) 2 > (4390) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 1.7300 -0.2200 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7200 0.0000 C 0 0 0 0 0 0 2.6000 -2.7600 0.0000 O 0 0 0 0 0 0 3.4700 -1.2500 0.0000 N 0 0 0 0 0 0 3.4700 -0.2200 0.0000 C 0 0 0 0 0 0 2.6000 0.2600 0.0000 N 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 3.4600 2.7400 0.0000 C 0 0 0 0 0 0 2.6000 3.2400 0.0000 C 0 0 0 0 0 0 1.7400 2.7400 0.0000 C 0 0 0 0 0 0 1.7400 1.7500 0.0000 C 0 0 0 0 0 0 4.3200 3.2400 0.0000 Cl 0 0 0 0 0 0 4.3200 1.2500 0.0000 C 0 0 0 0 0 0 4.3400 0.2600 0.0000 O 0 0 0 0 0 0 0.8600 -1.7300 0.0000 C 0 0 0 0 0 0 -0.0100 -1.2300 0.0000 N 0 0 0 0 0 0 -0.0100 -0.2300 0.0000 C 0 0 0 0 0 0 0.8600 0.2700 0.0000 N 0 0 0 0 0 0 -0.8800 -1.7300 0.0000 C 0 0 0 0 0 0 -1.7400 -1.2300 0.0000 C 0 0 0 0 0 0 -2.6100 -1.7300 0.0000 C 0 0 0 0 0 0 -3.4800 -1.2300 0.0000 C 0 0 0 0 0 0 -4.3400 -1.7300 0.0000 C 0 0 0 0 0 0 -4.3400 -2.7400 0.0000 C 0 0 0 0 0 0 -3.4800 -3.2400 0.0000 C 0 0 0 0 0 0 -2.6100 -2.7400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 6 16 2 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 9 15 1 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 28 2 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 M END > (4391) ST093624 > (4391) C21H21ClN4O2 > (4391) 396.876190185547 > (4391) > (4391) 55 > (4391) G > (4391) 10 > (4391) MyriaScreenII > (4391) http://myriascreen.com/ > (4391) c12n(c(=O)[nH]c(c1CN(CN2)CCc1ccccc1)=O)c1c(C)c(ccc1)Cl > (4391) 1-(3-chloro-2-methylphenyl)-6-(2-phenylethyl)-1,3,5,6,7,8-hexahydro-6,8-diazaq uinazoline-2,4-dione > (4391) 6 > (4391) 4 > (4391) 2 > (4391) -4.85717105865479 > (4391) 3.77775478363037 > (4391) 2 > (4391) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 30 0 0 0 0 0 0 0 0999 V2000 -0.8600 -0.4200 0.0000 C 0 0 0 0 0 0 -1.7600 -0.8400 0.0000 C 0 0 0 0 0 0 -1.8400 -1.8200 0.0000 C 0 0 0 0 0 0 -1.0400 -2.3900 0.0000 N 0 0 0 0 0 0 -0.1500 -1.9700 0.0000 C 0 0 0 0 0 0 -0.0700 -0.9800 0.0000 N 0 0 0 0 0 0 0.8200 -0.5600 0.0000 N 0 0 0 0 0 0 0.9000 0.4100 0.0000 C 0 0 0 0 0 0 -0.8000 0.5500 0.0000 N 0 0 0 0 0 0 1.6500 1.0400 0.0000 C 0 0 0 0 0 0 1.5800 2.0300 0.0000 C 0 0 0 0 0 0 2.4900 2.3900 0.0000 N 0 0 0 0 0 0 3.1100 1.6300 0.0000 C 0 0 0 0 0 0 2.5900 0.8000 0.0000 C 0 0 0 0 0 0 3.0400 -0.0600 0.0000 C 0 0 0 0 0 0 4.0200 -0.1100 0.0000 C 0 0 0 0 0 0 4.5400 0.7200 0.0000 C 0 0 0 0 0 0 4.0900 1.5900 0.0000 C 0 0 0 0 0 0 -2.7600 -2.0500 0.0000 S 0 0 0 0 0 0 -3.2700 -1.2100 0.0000 C 0 0 0 0 0 0 -2.6500 -0.4700 0.0000 C 0 0 0 0 0 0 -2.9600 0.4400 0.0000 C 0 0 0 0 0 0 -3.9100 0.6200 0.0000 C 0 0 0 0 0 0 -4.5400 -0.1100 0.0000 C 0 0 0 0 0 0 -4.2200 -1.0300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 2 0 2 3 2 0 2 21 1 0 3 4 1 0 3 19 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (4392) ST093625 > (4392) C19H15N5S > (4392) 345.427795410156 > (4392) > (4392) 55 > (4392) H > (4392) 10 > (4392) MyriaScreenII > (4392) http://myriascreen.com/ > (4392) c12c3c(sc4c3CCCC4)ncn2nc(n1)c1c[nH]c2c1cccc2 > (4392) 2-indol-3-yl-4,8,9,10,11-pentahydrobenzo[b]thiopheno[2,3-d]1,2,4-triazolo[1,5- e]pyrimidine > (4392) 5 > (4392) 4 > (4392) 1 > (4392) -5.20451164245605 > (4392) 5.13033246994019 > (4392) 0 > (4392) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 -2.9700 2.1900 0.0000 C 0 0 0 0 0 0 -3.8200 1.7100 0.0000 C 0 0 0 0 0 0 -3.8200 0.7300 0.0000 C 0 0 0 0 0 0 -2.9700 0.2400 0.0000 C 0 0 0 0 0 0 -2.1400 0.7300 0.0000 C 0 0 0 0 0 0 -2.1400 1.7100 0.0000 C 0 0 0 0 0 0 -0.4500 1.7100 0.0000 C 0 0 0 0 0 0 0.4000 2.1900 0.0000 C 0 0 0 0 0 0 1.2400 1.7100 0.0000 C 0 0 0 0 0 0 1.2400 0.7300 0.0000 C 0 0 0 0 0 0 0.4000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4500 0.7300 0.0000 C 0 0 0 0 0 0 -1.2900 0.2400 0.0000 N 0 0 0 0 0 0 -1.2900 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4500 -1.2200 0.0000 C 0 0 0 0 0 0 0.4000 -0.7300 0.0000 N 0 0 0 0 0 0 1.2400 -1.2200 0.0000 C 0 0 0 0 0 0 1.2500 -2.1900 0.0000 O 0 0 0 0 0 0 2.0900 -0.7300 0.0000 C 0 0 0 0 0 0 2.0900 0.2500 0.0000 C 0 0 0 0 0 0 2.9400 0.7300 0.0000 C 0 0 0 0 0 0 3.7800 0.2400 0.0000 N 0 0 0 0 0 0 3.7800 -0.7400 0.0000 C 0 0 0 0 0 0 2.9300 -1.2200 0.0000 N 0 0 0 0 0 0 2.9200 -2.1900 0.0000 C 0 0 0 0 0 0 4.6600 -1.2500 0.0000 O 0 0 0 0 0 0 4.6700 0.7500 0.0000 C 0 0 0 0 0 0 2.9400 1.7100 0.0000 O 0 0 0 0 0 0 -4.6700 2.1900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 29 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 13 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 1 0 21 28 2 0 22 23 1 0 22 27 1 0 23 24 1 0 23 26 2 0 24 25 1 0 M END > (4393) ST093626 > (4393) C22H24N4O3 > (4393) 392.457733154297 > (4393) > (4393) 55 > (4393) A > (4393) 11 > (4393) MyriaScreenII > (4393) http://myriascreen.com/ > (4393) c1c2c3c4C(N(CCn4c2ccc1C)C(=O)c1cc(n(c(n1C)=O)C)=O)CCC3 > (4393) > (4393) 7 > (4393) 4 > (4393) 1 > (4393) -5.15875434875488 > (4393) 4.01654720306396 > (4393) 3 > (4393) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.1100 1.2400 0.0000 C 0 0 0 0 0 0 -1.6900 2.0300 0.0000 N 0 0 0 0 0 0 -2.6300 1.7400 0.0000 C 0 0 0 0 0 0 -2.6300 0.7500 0.0000 C 0 0 0 0 0 0 -1.6900 0.4200 0.0000 S 0 0 0 0 0 0 -3.5100 0.2500 0.0000 C 0 0 0 0 0 0 -4.3900 0.7500 0.0000 C 0 0 0 0 0 0 -4.3900 1.7400 0.0000 C 0 0 0 0 0 0 -3.5100 2.2300 0.0000 C 0 0 0 0 0 0 -0.1300 1.2400 0.0000 S 0 0 0 0 0 0 0.4000 0.3700 0.0000 C 0 0 0 0 0 0 1.3900 0.3700 0.0000 C 0 0 0 0 0 0 1.8900 -0.4900 0.0000 C 0 0 0 0 0 0 2.9000 -0.4900 0.0000 C 0 0 0 0 0 0 3.4000 -1.3600 0.0000 C 0 0 0 0 0 0 4.3900 -1.3600 0.0000 O 0 0 0 0 0 0 2.9000 -2.2300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > (4394) ST093644 > (4394) C12H13NO2S2 > (4394) 267.372772216797 > (4394) > (4394) 55 > (4394) B > (4394) 11 > (4394) MyriaScreenII > (4394) http://myriascreen.com/ > (4394) c1(nc2ccccc2s1)SCCCCC(=O)O > (4394) 5-benzothiazol-2-ylthiopentanoic acid > (4394) 3 > (4394) 4 > (4394) 7 > (4394) -4.15432977676392 > (4394) 3.5850989818573 > (4394) 2 > (4394) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.5400 1.5900 0.0000 C 0 0 0 0 0 0 -3.4100 1.0900 0.0000 N 0 0 0 0 0 0 -3.4100 0.0900 0.0000 C 0 0 0 0 0 0 -4.2700 -0.4100 0.0000 C 0 0 0 0 0 0 -4.2700 -1.4100 0.0000 C 0 0 0 0 0 0 -3.4100 -1.9100 0.0000 C 0 0 0 0 0 0 -2.5400 -1.4100 0.0000 C 0 0 0 0 0 0 -2.5400 -0.4100 0.0000 C 0 0 0 0 0 0 -3.4100 -2.9100 0.0000 O 0 0 0 0 0 0 -4.2700 -3.4100 0.0000 C 0 0 0 0 0 0 -2.2300 2.5400 0.0000 N 0 0 0 0 0 0 -1.2300 2.5400 0.0000 C 0 0 0 0 0 0 -0.9200 1.5900 0.0000 C 0 0 0 0 0 0 -0.0600 1.0900 0.0000 C 0 0 0 0 0 0 0.8100 1.5900 0.0000 C 0 0 0 0 0 0 0.8100 2.5900 0.0000 C 0 0 0 0 0 0 1.6700 3.0900 0.0000 C 0 0 0 0 0 0 2.5400 2.5900 0.0000 C 0 0 0 0 0 0 2.5400 1.5900 0.0000 C 0 0 0 0 0 0 1.6700 1.0900 0.0000 C 0 0 0 0 0 0 3.4100 3.0900 0.0000 O 0 0 0 0 0 0 4.2700 2.5900 0.0000 C 0 0 0 0 0 0 -0.0600 0.0900 0.0000 O 0 0 0 0 0 0 -1.7300 1.0000 0.0000 S 0 0 0 0 0 0 -0.7300 3.4100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 24 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 1 0 11 12 1 0 12 13 2 0 12 25 1 0 13 14 1 0 13 24 1 0 14 15 1 0 14 23 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 M END > (4395) ST093647 > (4395) C18H17N3O3S > (4395) 355.417388916016 > (4395) > (4395) 55 > (4395) C > (4395) 11 > (4395) MyriaScreenII > (4395) http://myriascreen.com/ > (4395) c1(nc(c(s1)C(=O)c1ccc(cc1)OC)N)Nc1ccc(cc1)OC > (4395) 4-amino-2-[(4-methoxyphenyl)amino](1,3-thiazol-5-yl) 4-methoxyphenyl ketone > (4395) 6 > (4395) 4 > (4395) 1 > (4395) -4.24918556213379 > (4395) 2.70920419692993 > (4395) 3 > (4395) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 0.8100 -0.6000 0.0000 C 0 0 0 0 0 0 -0.1800 -0.6000 0.0000 C 0 0 0 0 0 0 -1.1800 -0.6000 0.0000 C 0 0 0 0 0 0 -2.1400 -0.3300 0.0000 O 0 0 0 0 0 0 -2.4000 0.6200 0.0000 C 0 0 0 0 0 0 -1.7000 1.3400 0.0000 C 0 0 0 0 0 0 -0.7100 1.0700 0.0000 C 0 0 0 0 0 0 -0.4600 0.1200 0.0000 C 0 0 0 0 0 0 -3.3200 0.2700 0.0000 C 0 0 0 0 0 0 -2.7600 1.5800 0.0000 C 0 0 0 0 0 0 -1.1800 -1.5800 0.0000 C 0 0 0 0 0 0 1.8200 -0.6000 0.0000 C 0 0 0 0 0 0 2.3100 -1.4600 0.0000 N 0 0 0 0 0 0 3.3200 -1.4600 0.0000 C 0 0 0 0 0 0 1.8100 -2.3300 0.0000 C 0 0 0 0 0 0 1 2 3 0 1 12 1 0 2 3 1 0 3 4 1 0 3 8 1 0 3 11 1 0 4 5 1 0 5 6 1 0 5 9 1 0 5 10 1 0 6 7 1 0 7 8 1 0 12 13 1 0 13 14 1 0 13 15 1 0 M END > (4396) ST093651 > (4396) C13H23NO > (4396) 209.331756591797 > (4396) > (4396) 55 > (4396) D > (4396) 11 > (4396) MyriaScreenII > (4396) http://myriascreen.com/ > (4396) C(#CC1(OC(C)(C)CCC1)C)CN(C)C > (4396) dimethyl[3-(2,6,6-trimethyl(2H-3,4,5,6-tetrahydropyran-2-yl))prop-2-ynyl]amine > (4396) 2 > (4396) 4 > (4396) 0 > (4396) -3.94376301765442 > (4396) 2.99259161949158 > (4396) 1 > (4396) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.5700 -0.8000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.8000 0.0000 C 0 0 0 0 0 0 -1.4300 -0.8000 0.0000 C 0 0 0 0 0 0 -2.4000 -0.5300 0.0000 O 0 0 0 0 0 0 -2.6500 0.4300 0.0000 C 0 0 0 0 0 0 -1.9500 1.1400 0.0000 C 0 0 0 0 0 0 -0.9600 0.8800 0.0000 C 0 0 0 0 0 0 -0.7100 -0.0800 0.0000 C 0 0 0 0 0 0 -3.5800 0.0700 0.0000 C 0 0 0 0 0 0 -3.0200 1.3800 0.0000 C 0 0 0 0 0 0 -1.4300 -1.7900 0.0000 C 0 0 0 0 0 0 1.5900 -0.8000 0.0000 C 0 0 0 0 0 0 2.0900 -1.6700 0.0000 N 0 0 0 0 0 0 1.5900 -2.5300 0.0000 C 0 0 0 0 0 0 2.0900 -3.3800 0.0000 C 0 0 0 0 0 0 3.0700 -3.3800 0.0000 C 0 0 0 0 0 0 3.5800 -2.5400 0.0000 C 0 0 0 0 0 0 3.0900 -1.6700 0.0000 C 0 0 0 0 0 0 1 2 3 0 1 12 1 0 2 3 1 0 3 4 1 0 3 8 1 0 3 11 1 0 4 5 1 0 5 6 1 0 5 9 1 0 5 10 1 0 6 7 1 0 7 8 1 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (4397) ST093653 > (4397) C16H27NO > (4397) 249.396514892578 > (4397) > (4397) 55 > (4397) E > (4397) 11 > (4397) MyriaScreenII > (4397) http://myriascreen.com/ > (4397) C(#CC1(OC(C)(C)CCC1)C)CN1CCCCC1 > (4397) 2,6,6-trimethyl-2-(3-piperidylprop-1-ynyl)-2H-3,4,5,6-tetrahydropyran > (4397) 2 > (4397) 4 > (4397) 0 > (4397) -4.5123233795166 > (4397) 4.18193435668945 > (4397) 1 > (4397) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 0.3200 -0.0600 0.0000 C 0 0 0 0 0 0 -0.3800 -0.7700 0.0000 C 0 0 0 0 0 0 -1.1000 -1.4800 0.0000 C 0 0 0 0 0 0 -1.6300 -2.3300 0.0000 O 0 0 0 0 0 0 -1.1400 -3.2200 0.0000 C 0 0 0 0 0 0 -0.1400 -3.2400 0.0000 C 0 0 0 0 0 0 0.3800 -2.3700 0.0000 C 0 0 0 0 0 0 -0.0800 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4700 -3.9600 0.0000 C 0 0 0 0 0 0 -1.7500 -4.0100 0.0000 C 0 0 0 0 0 0 -1.6500 -0.6400 0.0000 C 0 0 0 0 0 0 1.0300 0.6500 0.0000 C 0 0 0 0 0 0 0.7600 1.6100 0.0000 N 0 0 0 0 0 0 -0.1900 1.8700 0.0000 C 0 0 0 0 0 0 -0.4300 2.8200 0.0000 C 0 0 0 0 0 0 -0.9000 1.1800 0.0000 C 0 0 0 0 0 0 1.4900 2.3100 0.0000 C 0 0 0 0 0 0 1.2600 3.2800 0.0000 C 0 0 0 0 0 0 2.4400 2.0400 0.0000 C 0 0 0 0 0 0 1 2 3 0 1 12 1 0 2 3 1 0 3 4 1 0 3 8 1 0 3 11 1 0 4 5 1 0 5 6 1 0 5 9 1 0 5 10 1 0 6 7 1 0 7 8 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 M END > (4398) ST093654 > (4398) C17H31NO > (4398) 265.439270019531 > (4398) > (4398) 55 > (4398) F > (4398) 11 > (4398) MyriaScreenII > (4398) http://myriascreen.com/ > (4398) C(#CC1(OC(C)(C)CCC1)C)CN(C(C)C)C(C)C > (4398) bis(methylethyl)[3-(2,6,6-trimethyl(2H-3,4,5,6-tetrahydropyran-2-yl))prop-2-yn yl]amine > (4398) 2 > (4398) 4 > (4398) 2 > (4398) -4.81426048278809 > (4398) 4.79781341552734 > (4398) 1 > (4398) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.2000 0.4100 0.0000 C 0 0 0 0 0 0 -0.5300 -0.2800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9900 0.0000 C 0 0 0 0 0 0 -2.1100 -1.4900 0.0000 O 0 0 0 0 0 0 -2.9900 -0.9900 0.0000 C 0 0 0 0 0 0 -2.9900 0.0100 0.0000 C 0 0 0 0 0 0 -2.1100 0.5100 0.0000 C 0 0 0 0 0 0 -1.2500 0.0300 0.0000 C 0 0 0 0 0 0 -3.7100 -0.3000 0.0000 C 0 0 0 0 0 0 -3.7900 -1.5700 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5500 0.0000 C 0 0 0 0 0 0 0.9100 1.1100 0.0000 C 0 0 0 0 0 0 1.8700 0.8500 0.0000 N 0 0 0 0 0 0 2.1100 -0.1200 0.0000 C 0 0 0 0 0 0 1.4100 -0.8100 0.0000 C 0 0 0 0 0 0 3.0800 -0.3700 0.0000 C 0 0 0 0 0 0 3.8100 0.3300 0.0000 C 0 0 0 0 0 0 3.5400 1.2700 0.0000 C 0 0 0 0 0 0 2.5800 1.5500 0.0000 C 0 0 0 0 0 0 1 2 3 0 1 12 1 0 2 3 1 0 3 4 1 0 3 8 1 0 3 11 1 0 4 5 1 0 5 6 1 0 5 9 1 0 5 10 1 0 6 7 1 0 7 8 1 0 12 13 1 0 13 14 1 0 13 19 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (4399) ST093655 > (4399) C17H29NO > (4399) 263.423400878906 > (4399) > (4399) 55 > (4399) G > (4399) 11 > (4399) MyriaScreenII > (4399) http://myriascreen.com/ > (4399) C(#CC1(OC(C)(C)CCC1)C)CN1C(C)CCCC1 > (4399) 2,6,6-trimethyl-2-[3-(2-methylpiperidyl)prop-1-ynyl]-2H-3,4,5,6-tetrahydropyra n > (4399) 2 > (4399) 4 > (4399) 1 > (4399) -4.72865056991577 > (4399) 4.62888050079346 > (4399) 1 > (4399) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.4200 -0.1000 0.0000 C 0 0 0 0 0 0 0.4200 -1.1000 0.0000 C 0 0 0 0 0 0 1.2800 -1.6000 0.0000 C 0 0 0 0 0 0 2.1500 -1.1000 0.0000 C 0 0 0 0 0 0 2.1500 -0.0900 0.0000 C 0 0 0 0 0 0 1.2800 0.4000 0.0000 C 0 0 0 0 0 0 3.0200 -1.6000 0.0000 O 0 0 0 0 0 0 -0.4400 0.4000 0.0000 C 0 0 0 0 0 0 -0.5500 1.3900 0.0000 N 0 0 0 0 0 0 -1.5200 1.6000 0.0000 N 0 0 0 0 0 0 -2.0200 0.7400 0.0000 N 0 0 0 0 0 0 -1.3500 -0.0100 0.0000 N 0 0 0 0 0 0 -3.0200 0.6300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 8 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 1 0 8 12 2 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 1 0 M END > (4400) ST093656 > (4400) C8H8N4O > (4400) 176.177886962891 > (4400) > (4400) 55 > (4400) H > (4400) 11 > (4400) MyriaScreenII > (4400) http://myriascreen.com/ > (4400) c1(ccc(cc1)O)c1nnn(n1)C > (4400) 4-(2-methyl-1,2,3,4-tetraazol-5-yl)phenol > (4400) 5 > (4400) 4 > (4400) 1 > (4400) -2.9047966003418 > (4400) 1.07186162471771 > (4400) 1 > (4400) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 5.9100 10.0300 0.0000 C 0 0 0 0 0 0 4.9600 9.9000 0.0000 C 0 0 0 0 0 0 4.3700 10.6600 0.0000 C 0 0 0 0 0 0 4.7300 11.5400 0.0000 C 0 0 0 0 0 0 5.6800 11.6700 0.0000 C 0 0 0 0 0 0 6.2700 10.9200 0.0000 C 0 0 0 0 0 0 6.0400 12.5500 0.0000 C 0 0 0 0 0 0 5.4500 13.3000 0.0000 C 0 0 0 0 0 0 4.5000 13.1800 0.0000 C 0 0 0 0 0 0 4.1500 12.2900 0.0000 C 0 0 0 0 0 0 5.8100 14.1900 0.0000 C 0 0 0 0 0 0 6.7500 14.3200 0.0000 C 0 0 0 0 0 0 7.3400 13.5600 0.0000 C 0 0 0 0 0 0 6.9800 12.6800 0.0000 C 0 0 0 0 0 0 7.1000 15.2000 0.0000 O 0 0 0 0 0 0 8.0500 15.3300 0.0000 C 0 0 0 0 0 0 8.4000 16.2200 0.0000 C 0 0 0 0 0 0 9.3500 16.3600 0.0000 C 0 0 0 0 0 0 6.5300 11.9100 0.0000 C 0 0 0 0 0 0 2.8400 9.4600 0.0000 C 0 0 0 0 0 0 3.4100 8.7200 0.0000 C 0 0 0 0 0 0 4.5500 8.8800 0.0000 C 0 0 0 0 0 0 5.1100 8.1800 0.0000 C 0 0 0 0 0 0 4.7300 7.2500 0.0000 C 0 0 0 0 0 0 4.0500 6.5200 0.0000 C 0 0 0 0 0 0 3.8200 5.6800 0.0000 C 0 0 0 0 0 0 3.5400 4.7000 0.0000 C 0 0 0 0 0 0 2.4300 5.0200 0.0000 C 0 0 0 0 0 0 4.1200 3.6500 0.0000 C 0 0 0 0 0 0 6.1400 8.3100 0.0000 C 0 0 0 0 0 0 5.4600 9.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 22 1 0 2 31 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 14 1 0 7 19 1 0 8 9 2 0 8 11 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 30 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 M END > (4401) S416916 > (4401) C30H52O > (4401) 428.742279052734 > (4401) > (4401) 56 > (4401) A > (4401) 2 > (4401) MyriaScreenII > (4401) http://myriascreen.com/ > (4401) C1C2(C(C3C(C1)C1(C(=CC3)CC(CC1)OCCC)C)CCC2C(CCCC(C)C)C)C > (4401) 14-(1,5-dimethylhexyl)-2,15-dimethyl-5-propoxytetracyclo[8.7.0.0<2,7>.0<11,15> ]heptadec-7-ene > (4401) 1 > (4401) 3 > (4401) 8 > (4401) -8.11216926574707 > (4401) 12.7321252822876 > (4401) 1 > (4401) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -0.3600 -0.9400 0.0000 O 0 0 0 0 0 0 -1.2600 -0.4300 0.0000 C 0 0 0 0 0 0 -1.2600 0.4600 0.0000 C 0 0 0 0 0 0 0.5400 0.4600 0.0000 C 0 0 0 0 0 0 0.5400 -0.4300 0.0000 C 0 0 0 0 0 0 1.3500 0.1300 0.0000 C 0 0 0 0 0 0 1.8100 -0.0500 0.0000 O 0 0 0 0 0 0 1.7000 1.0400 0.0000 N 0 0 0 0 0 0 2.7200 1.2100 0.0000 N 0 0 0 0 0 0 0.8700 -1.0200 0.0000 O 0 0 0 0 0 0 1.9100 -1.0200 0.0000 C 0 0 0 0 0 0 -1.9500 -0.8300 0.0000 O 0 0 0 0 0 0 -2.8400 -0.3200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 2 0 6 8 1 0 8 9 1 0 10 11 1 0 12 13 1 0 M END > (4402) S417858 > (4402) C7H14N2O4 > (4402) 190.199234008789 > (4402) > (4402) 56 > (4402) B > (4402) 2 > (4402) MyriaScreenII > (4402) http://myriascreen.com/ > (4402) O1C(C(=O)NN)(CCC1OC)OC > (4402) 2,5-dimethoxyoxolane-2-carbohydrazide > (4402) 6 > (4402) 4 > (4402) 3 > (4402) -1.83273839950562 > (4402) -2.37591624259949 > (4402) 4 > (4402) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.1100 -1.6500 0.0000 N 0 0 0 0 0 0 -3.0100 -1.1300 0.0000 C 0 0 0 0 0 0 -3.0100 -0.1000 0.0000 C 0 0 0 0 0 0 -2.1100 0.4100 0.0000 C 0 0 0 0 0 0 -1.2200 -0.1000 0.0000 C 0 0 0 0 0 0 -1.2200 -1.1300 0.0000 C 0 0 0 0 0 0 -2.1100 1.2300 0.0000 C 0 0 0 0 0 0 -1.2200 1.7500 0.0000 C 0 0 0 0 0 0 -0.3300 1.2300 0.0000 C 0 0 0 0 0 0 0.9500 1.2300 0.0000 C 0 0 0 0 0 0 1.4600 2.1200 0.0000 C 0 0 0 0 0 0 2.4900 2.1200 0.0000 C 0 0 0 0 0 0 3.0100 1.2300 0.0000 C 0 0 0 0 0 0 2.4900 0.3400 0.0000 C 0 0 0 0 0 0 1.4600 0.3400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (4403) S418609 > (4403) C14H21N > (4403) 203.327484130859 > (4403) > (4403) 56 > (4403) C > (4403) 2 > (4403) MyriaScreenII > (4403) http://myriascreen.com/ > (4403) N1CCC(CC1)CCCc1ccccc1 > (4403) 4-(3-phenylpropyl)piperidine > (4403) 1 > (4403) 4 > (4403) 3 > (4403) -4.26306247711182 > (4403) 4.24483442306519 > (4403) 0 > (4403) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 4.9300 19.2700 0.0000 C 0 0 0 0 0 0 4.1200 19.4500 0.0000 O 0 0 0 0 0 0 5.1300 20.2100 0.0000 O 0 0 0 0 0 0 5.7200 20.8500 0.0000 C 0 0 0 0 0 0 6.6500 20.6400 0.0000 C 0 0 0 0 0 0 7.2900 21.3400 0.0000 C 0 0 0 0 0 0 7.0000 22.2500 0.0000 C 0 0 0 0 0 0 7.6300 22.9500 0.0000 C 0 0 0 0 0 0 8.5600 22.7500 0.0000 C 0 0 0 0 0 0 8.8500 21.8400 0.0000 C 0 0 0 0 0 0 8.2200 21.1400 0.0000 C 0 0 0 0 0 0 9.2000 23.4500 0.0000 C 0 0 0 0 0 0 8.9100 24.3500 0.0000 C 0 0 0 0 0 0 7.9800 24.5600 0.0000 C 0 0 0 0 0 0 7.3500 23.8500 0.0000 C 0 0 0 0 0 0 9.6900 25.2200 0.0000 C 0 0 0 0 0 0 10.9500 24.9500 0.0000 C 0 0 0 0 0 0 11.2200 24.1000 0.0000 C 0 0 0 0 0 0 9.4200 26.0700 0.0000 C 0 0 0 0 0 0 10.0900 26.8000 0.0000 C 0 0 0 0 0 0 10.9800 27.2600 0.0000 C 0 0 0 0 0 0 11.4800 27.9600 0.0000 C 0 0 0 0 0 0 12.0900 28.7800 0.0000 C 0 0 0 0 0 0 13.0700 28.0600 0.0000 C 0 0 0 0 0 0 11.9000 29.9700 0.0000 C 0 0 0 0 0 0 8.3800 26.3400 0.0000 C 0 0 0 0 0 0 8.6700 25.1300 0.0000 C 0 0 0 0 0 0 6.0700 22.4500 0.0000 C 0 0 0 0 0 0 5.4300 21.7500 0.0000 C 0 0 0 0 0 0 6.7700 22.9600 0.0000 C 0 0 0 0 0 0 4.7200 18.3100 0.0000 O 0 0 0 0 0 0 5.4200 17.6700 0.0000 C 0 0 0 0 0 0 5.8700 16.8200 0.0000 C 0 0 0 0 0 0 6.0000 15.8700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 31 1 0 3 4 1 0 4 5 1 0 4 29 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 1 0 7 28 1 0 7 30 1 0 8 9 1 0 8 15 1 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 1 0 12 18 1 0 13 14 1 0 13 16 1 0 13 27 1 0 14 15 1 0 16 17 1 0 16 19 1 0 17 18 1 0 19 20 1 0 19 26 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 28 29 1 0 31 32 1 0 32 33 1 0 33 34 1 0 M END > (4404) S419400 > (4404) C31H52O3 > (4404) 472.752075195313 > (4404) > (4404) 56 > (4404) D > (4404) 2 > (4404) MyriaScreenII > (4404) http://myriascreen.com/ > (4404) C(OC1CC2=CCC3C(C2(CC1)C)CCC1(C3CCC1C(CCCC(C)C)C)C)(=O)OCCC > (4404) 14-(1,5-dimethylhexyl)-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec- 7-en-5-yl propoxyformate > (4404) 3 > (4404) 3 > (4404) 10 > (4404) -8.36494255065918 > (4404) 13.2009372711182 > (4404) 3 > (4404) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.4800 0.0100 0.0000 N 0 0 0 0 0 0 -2.0000 0.8500 0.0000 C 0 0 0 0 0 0 -1.0300 0.8500 0.0000 C 0 0 0 0 0 0 -0.5500 0.0000 0.0000 C 0 0 0 0 0 0 -1.0300 -0.8400 0.0000 C 0 0 0 0 0 0 -2.0000 -0.8400 0.0000 C 0 0 0 0 0 0 0.4700 0.0000 0.0000 C 0 0 0 0 0 0 0.9500 0.8400 0.0000 C 0 0 0 0 0 0 1.9300 0.8400 0.0000 C 0 0 0 0 0 0 3.0400 0.0000 0.0000 C 0 0 0 0 0 0 3.5300 0.8400 0.0000 C 0 0 0 0 0 0 4.5000 0.8400 0.0000 C 0 0 0 0 0 0 4.9800 0.0000 0.0000 N 0 0 0 0 0 0 4.5000 -0.8500 0.0000 C 0 0 0 0 0 0 3.5300 -0.8500 0.0000 C 0 0 0 0 0 0 -3.5200 0.0100 0.0000 C 0 0 0 0 0 0 -4.0100 0.8500 0.0000 C 0 0 0 0 0 0 -4.9800 0.8500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 16 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 M END > (4405) S419907 > (4405) C15H30N2O > (4405) 254.416076660156 > (4405) > (4405) 56 > (4405) E > (4405) 2 > (4405) MyriaScreenII > (4405) http://myriascreen.com/ > (4405) N1(CCC(CC1)CCCC1CCNCC1)CCO > (4405) 2-[4-(3-(4-piperidyl)propyl)piperidyl]ethan-1-ol > (4405) 3 > (4405) 4 > (4405) 6 > (4405) -3.95272564888 > (4405) 2.61343836784363 > (4405) 1 > (4405) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.3000 -1.5900 0.0000 N 0 0 0 0 0 0 -1.3000 -2.6800 0.0000 C 0 0 0 0 0 0 -0.3500 -3.2300 0.0000 N 0 0 0 0 0 0 0.6000 -2.6800 0.0000 C 0 0 0 0 0 0 0.6000 -1.5900 0.0000 N 0 0 0 0 0 0 -0.3500 -1.0400 0.0000 C 0 0 0 0 0 0 -0.3500 -0.3300 0.0000 N 0 0 0 0 0 0 -0.3500 0.3500 0.0000 C 0 0 0 0 0 0 -1.3000 0.8900 0.0000 C 0 0 0 0 0 0 -1.3000 1.9800 0.0000 C 0 0 0 0 0 0 -0.3500 2.5300 0.0000 C 0 0 0 0 0 0 -0.3500 3.2300 0.0000 Cl 0 0 0 0 0 0 0.6000 1.9800 0.0000 C 0 0 0 0 0 0 0.6000 0.8900 0.0000 C 0 0 0 0 0 0 1.3000 -3.0800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 M END > (4406) S420069 > (4406) C9H8ClN5 > (4406) 221.64892578125 > (4406) > (4406) 56 > (4406) F > (4406) 2 > (4406) MyriaScreenII > (4406) http://myriascreen.com/ > (4406) n1c(nc(nc1)N)Nc1ccc(Cl)cc1 > (4406) (4-amino(1,3,5-triazin-2-yl))(4-chlorophenyl)amine > (4406) 5 > (4406) 4 > (4406) 0 > (4406) -2.85151171684265 > (4406) 0.201339647173882 > (4406) 0 > (4406) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.9600 -0.9800 0.0000 N 0 0 0 0 0 0 -1.8800 -0.4500 0.0000 C 0 0 0 0 0 0 -1.8800 0.6100 0.0000 C 0 0 0 0 0 0 -0.9600 1.1500 0.0000 C 0 0 0 0 0 0 -0.0400 0.6100 0.0000 N 0 0 0 0 0 0 -0.0400 -0.4500 0.0000 C 0 0 0 0 0 0 0.7000 -0.8700 0.0000 N 0 0 0 0 0 0 1.4600 -0.8700 0.0000 C 0 0 0 0 0 0 1.9900 0.0500 0.0000 C 0 0 0 0 0 0 3.0600 0.0500 0.0000 C 0 0 0 0 0 0 3.5900 -0.8700 0.0000 C 0 0 0 0 0 0 3.0600 -1.8000 0.0000 C 0 0 0 0 0 0 1.9900 -1.8000 0.0000 C 0 0 0 0 0 0 -0.9600 1.8000 0.0000 N 0 0 0 0 0 0 -2.6600 1.0600 0.0000 C 0 0 0 0 0 0 -3.5900 0.5200 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 15 1 0 4 5 1 0 4 14 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 15 16 3 0 M END > (4407) S420565 > (4407) C11H15N5 > (4407) 217.273803710938 > (4407) > (4407) 56 > (4407) G > (4407) 2 > (4407) MyriaScreenII > (4407) http://myriascreen.com/ > (4407) n1cc(c(nc1NC1CCCCC1)N)C#N > (4407) 4-amino-2-(cyclohexylamino)pyrimidine-5-carbonitrile > (4407) 5 > (4407) 4 > (4407) 1 > (4407) -2.95596504211426 > (4407) 0.409602105617523 > (4407) 0 > (4407) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -1.8000 -1.1300 0.0000 N 0 0 0 0 0 0 -2.7000 -0.6000 0.0000 C 0 0 0 0 0 0 -2.7000 0.4300 0.0000 C 0 0 0 0 0 0 -1.8000 0.9500 0.0000 C 0 0 0 0 0 0 -1.8000 1.6500 0.0000 C 0 0 0 0 0 0 -1.8000 2.5300 0.0000 O 0 0 0 0 0 0 -0.7100 1.6500 0.0000 N 0 0 0 0 0 0 -0.9000 0.4300 0.0000 C 0 0 0 0 0 0 -0.9000 -0.6000 0.0000 C 0 0 0 0 0 0 -1.8000 -2.0100 0.0000 C 0 0 0 0 0 0 -0.9000 -2.5300 0.0000 C 0 0 0 0 0 0 0.0000 -2.0100 0.0000 C 0 0 0 0 0 0 0.9000 -2.5300 0.0000 C 0 0 0 0 0 0 1.8000 -2.0100 0.0000 C 0 0 0 0 0 0 2.7000 -2.5300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 10 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (4408) S420905 > (4408) C12H24N2O > (4408) 212.335433959961 > (4408) > (4408) 56 > (4408) H > (4408) 2 > (4408) MyriaScreenII > (4408) http://myriascreen.com/ > (4408) N1(CCC(C(=O)N)CC1)CCCCCC > (4408) 1-hexylpiperidine-4-carboxamide > (4408) 3 > (4408) 4 > (4408) 5 > (4408) -3.41853523254395 > (4408) 1.80643653869629 > (4408) 1 > (4408) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.6200 -1.0100 0.0000 N 0 0 0 0 0 0 -1.1300 -1.8500 0.0000 C 0 0 0 0 0 0 -0.1600 -1.8500 0.0000 C 0 0 0 0 0 0 -0.1600 -0.0700 0.0000 C 0 0 0 0 0 0 -1.0800 -0.0700 0.0000 C 0 0 0 0 0 0 0.3400 0.4200 0.0000 C 0 0 0 0 0 0 1.4200 0.4200 0.0000 N 0 0 0 0 0 0 2.1500 -0.3100 0.0000 C 0 0 0 0 0 0 3.1300 -0.3100 0.0000 C 0 0 0 0 0 0 3.6200 0.5400 0.0000 C 0 0 0 0 0 0 1.4200 1.5500 0.0000 C 0 0 0 0 0 0 2.2600 2.0400 0.0000 C 0 0 0 0 0 0 3.1300 1.5300 0.0000 C 0 0 0 0 0 0 0.3300 -2.7000 0.0000 C 0 0 0 0 0 0 -0.1600 -3.5400 0.0000 C 0 0 0 0 0 0 -1.1300 -3.5400 0.0000 C 0 0 0 0 0 0 -1.6100 -2.7000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 17 1 0 3 4 1 0 3 14 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 2 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (4409) S424676 > (4409) C15H18N2 > (4409) 226.321395874023 > (4409) > (4409) 56 > (4409) A > (4409) 3 > (4409) MyriaScreenII > (4409) http://myriascreen.com/ > (4409) [nH]1cc(c2c1cccc2)CN(CC=C)CC=C > (4409) (indol-3-ylmethyl)diprop-2-enylamine > (4409) 2 > (4409) 4 > (4409) 5 > (4409) -4.35958814620972 > (4409) 4.04660367965698 > (4409) 0 > (4409) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.8300 -1.8800 0.0000 N 0 0 0 0 0 0 -1.6500 -1.4100 0.0000 C 0 0 0 0 0 0 -1.6500 -0.4200 0.0000 C 0 0 0 0 0 0 -2.5000 0.0700 0.0000 C 0 0 0 0 0 0 -3.3700 -0.4300 0.0000 C 0 0 0 0 0 0 -3.3700 -1.4100 0.0000 C 0 0 0 0 0 0 -2.5000 -1.9100 0.0000 C 0 0 0 0 0 0 0.1600 -0.4200 0.0000 C 0 0 0 0 0 0 0.1600 -1.3100 0.0000 C 0 0 0 0 0 0 0.8200 -1.6900 0.0000 O 0 0 0 0 0 0 0.6500 0.5500 0.0000 C 0 0 0 0 0 0 1.6600 0.8300 0.0000 C 0 0 0 0 0 0 2.5100 0.3400 0.0000 N 0 0 0 0 0 0 3.3700 0.8300 0.0000 C 0 0 0 0 0 0 3.3700 1.8200 0.0000 C 0 0 0 0 0 0 2.5100 2.3200 0.0000 C 0 0 0 0 0 0 1.6600 1.8200 0.0000 C 0 0 0 0 0 0 1.1600 -0.6400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 8 11 1 0 8 18 1 0 9 10 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (4410) S425176 > (4410) C14H12N2O2 > (4410) 240.261566162109 > (4410) > (4410) 56 > (4410) B > (4410) 3 > (4410) MyriaScreenII > (4410) http://myriascreen.com/ > (4410) N1c2c(cccc2)C(C1=O)(Cc1ncccc1)O > (4410) 3-hydroxy-3-(2-pyridylmethyl)indolin-2-one > (4410) 4 > (4410) 4 > (4410) 3 > (4410) -3.38962078094482 > (4410) 1.56346726417542 > (4410) 2 > (4410) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.9200 -1.1400 0.0000 N 0 0 0 0 0 0 -2.7600 -0.6500 0.0000 C 0 0 0 0 0 0 -2.7600 0.3100 0.0000 C 0 0 0 0 0 0 -0.9900 0.3100 0.0000 C 0 0 0 0 0 0 -0.9900 -0.6000 0.0000 C 0 0 0 0 0 0 -0.5700 0.9800 0.0000 C 0 0 0 0 0 0 0.4300 0.5500 0.0000 N 0 0 0 0 0 0 1.4900 1.1700 0.0000 C 0 0 0 0 0 0 2.5000 0.8000 0.0000 C 0 0 0 0 0 0 2.9900 1.6400 0.0000 C 0 0 0 0 0 0 3.9500 1.6400 0.0000 C 0 0 0 0 0 0 4.4400 0.8000 0.0000 C 0 0 0 0 0 0 3.9500 -0.0400 0.0000 C 0 0 0 0 0 0 2.9900 -0.0400 0.0000 C 0 0 0 0 0 0 0.4300 1.5200 0.0000 C 0 0 0 0 0 0 -3.6000 0.8000 0.0000 C 0 0 0 0 0 0 -4.4400 0.3100 0.0000 C 0 0 0 0 0 0 -4.4400 -0.6500 0.0000 C 0 0 0 0 0 0 -3.6000 -1.1400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 19 1 0 3 4 1 0 3 16 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (4411) S425605 > (4411) C17H18N2 > (4411) 250.343399047852 > (4411) > (4411) 56 > (4411) C > (4411) 3 > (4411) MyriaScreenII > (4411) http://myriascreen.com/ > (4411) [nH]1cc(c2c1cccc2)CN(Cc1ccccc1)C > (4411) (indol-3-ylmethyl)methylbenzylamine > (4411) 2 > (4411) 4 > (4411) 3 > (4411) -4.56312608718872 > (4411) 4.32722902297974 > (4411) 0 > (4411) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -1.7900 0.4700 0.0000 N 0 0 0 0 0 0 -0.9200 0.9800 0.0000 C 0 0 0 0 0 0 -0.0400 0.4700 0.0000 C 0 0 0 0 0 0 1.8600 0.4700 0.0000 N 0 0 0 0 0 0 1.8600 -0.5200 0.0000 C 0 0 0 0 0 0 0.9000 -1.0800 0.0000 N 0 0 0 0 0 0 -0.0400 -0.5300 0.0000 C 0 0 0 0 0 0 -0.9200 -1.0400 0.0000 N 0 0 0 0 0 0 -1.7900 -0.5300 0.0000 C 0 0 0 0 0 0 -2.5600 -0.9800 0.0000 S 0 0 0 0 0 0 2.5600 -0.9200 0.0000 S 0 0 0 0 0 0 -0.9200 1.6100 0.0000 S 0 0 0 0 0 0 1 2 2 0 1 9 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 7 2 0 4 5 2 0 5 6 1 0 5 11 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 M END > (4412) S427365 > (4412) C5H4N4S3 > (4412) 216.311721801758 > (4412) > (4412) 56 > (4412) D > (4412) 3 > (4412) MyriaScreenII > (4412) http://myriascreen.com/ > (4412) n1c(c2nc([nH]c2nc1S)S)S > (4412) purine-2,6,8-trithiol > (4412) 4 > (4412) 4 > (4412) 3 > (4412) -2.47873568534851 > (4412) -0.82328474521637 > (4412) 0 > (4412) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -0.6800 -0.0600 0.0000 N 0 0 0 0 0 0 -0.1900 0.7900 0.0000 C 0 0 0 0 0 0 0.8000 0.7900 0.0000 C 0 0 0 0 0 0 1.2900 -0.0700 0.0000 N 0 0 0 0 0 0 0.8000 -0.9200 0.0000 C 0 0 0 0 0 0 -0.1900 -0.9200 0.0000 C 0 0 0 0 0 0 1.2900 -1.7700 0.0000 C 0 0 0 0 0 0 2.2200 -0.0700 0.0000 C 0 0 0 0 0 0 2.7100 0.7800 0.0000 C 0 0 0 0 0 0 3.7000 0.7800 0.0000 C 0 0 0 0 0 0 2.7100 1.7700 0.0000 O 0 0 0 0 0 0 -0.6800 1.6500 0.0000 C 0 0 0 0 0 0 -1.9900 -0.6200 0.0000 C 0 0 0 0 0 0 -2.8400 -0.1300 0.0000 C 0 0 0 0 0 0 -3.7000 -0.6200 0.0000 C 0 0 0 0 0 0 -2.8400 0.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 13 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 1 0 9 10 1 0 9 11 1 0 13 14 1 0 14 15 1 0 14 16 1 0 M END > (4413) S428221 > (4413) C12H26N2O2 > (4413) 230.350723266602 > (4413) > (4413) 56 > (4413) E > (4413) 3 > (4413) MyriaScreenII > (4413) http://myriascreen.com/ > (4413) C1N(C(CN(C1C)CC(C)O)C)CC(C)O > (4413) 1-[4-(2-hydroxypropyl)-2,5-dimethylpiperazinyl]propan-2-ol > (4413) 4 > (4413) 4 > (4413) 6 > (4413) -3.01182985305786 > (4413) 8.40872433036566E-03 > (4413) 2 > (4413) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -1.7700 1.2700 0.0000 N 0 0 0 0 0 0 -0.1100 1.2700 0.0000 C 0 0 0 0 0 0 1.5800 1.2700 0.0000 S 0 0 0 0 0 0 1.5800 0.4600 0.0000 C 0 0 0 0 0 0 0.7500 -0.0100 0.0000 N 0 0 0 0 0 0 -0.1100 0.4900 0.0000 C 0 0 0 0 0 0 -0.9400 0.0100 0.0000 S 0 0 0 0 0 0 -1.7700 0.4900 0.0000 C 0 0 0 0 0 0 -2.2800 -0.2000 0.0000 C 0 0 0 0 0 0 0.7500 -0.8000 0.0000 C 0 0 0 0 0 0 1.5700 -1.2700 0.0000 C 0 0 0 0 0 0 2.2800 0.0500 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 8 2 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 M END > (4414) S42839 > (4414) C7H10N2S3 > (4414) 218.367874145508 > (4414) > (4414) 56 > (4414) F > (4414) 3 > (4414) MyriaScreenII > (4414) http://myriascreen.com/ > (4414) N1=C(SC2N(C(SC12)=S)CC)C > (4414) 3-ethyl-5-methyl-3aH,6aH-1,3-thiazolino[5,4-d]1,3-thiazolidine-2-thione > (4414) 2 > (4414) 4 > (4414) 1 > (4414) -3.53392767906189 > (4414) 2.06087040901184 > (4414) 0 > (4414) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 0.9100 -0.7900 0.0000 N 0 0 0 0 0 0 -0.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.0300 0.7400 0.0000 C 0 0 0 0 0 0 1.8500 0.7400 0.0000 C 0 0 0 0 0 0 1.8500 -0.2500 0.0000 C 0 0 0 0 0 0 2.5400 -0.6500 0.0000 C 0 0 0 0 0 0 2.4200 1.3100 0.0000 C 0 0 0 0 0 0 -0.8900 1.2300 0.0000 C 0 0 0 0 0 0 -1.7500 0.7400 0.0000 C 0 0 0 0 0 0 -1.7500 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8900 -0.7400 0.0000 C 0 0 0 0 0 0 -2.5400 1.1900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 8 1 0 4 5 2 0 4 7 1 0 5 6 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 M END > (4415) S428590 > (4415) C10H12N2 > (4415) 160.218765258789 > (4415) > (4415) 56 > (4415) G > (4415) 3 > (4415) MyriaScreenII > (4415) http://myriascreen.com/ > (4415) [nH]1c(c(c2c1ccc(c2)N)C)C > (4415) 2,3-dimethylindole-5-ylamine > (4415) 2 > (4415) 4 > (4415) 0 > (4415) -3.40949153900146 > (4415) 2.43826866149902 > (4415) 0 > (4415) 3 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0100 1.6600 0.0000 C 0 0 0 0 0 0 -0.0100 2.5800 0.0000 O 0 0 0 0 0 0 -0.0100 0.8100 0.0000 C 0 0 0 0 0 0 -0.9500 0.2700 0.0000 C 0 0 0 0 0 0 -0.9500 -0.8100 0.0000 C 0 0 0 0 0 0 -0.0100 -1.3600 0.0000 C 0 0 0 0 0 0 0.9300 -0.8200 0.0000 C 0 0 0 0 0 0 0.9300 0.2700 0.0000 C 0 0 0 0 0 0 -0.0100 -2.0300 0.0000 C 0 0 0 0 0 0 0.9400 -2.5800 0.0000 N 0 0 0 0 0 0 0.9500 1.6600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 11 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 9 1 0 7 8 1 0 9 10 1 0 M END > (4416) S429554 > (4416) C8H15NO2 > (4416) 157.212646484375 > (4416) > (4416) 56 > (4416) H > (4416) 3 > (4416) MyriaScreenII > (4416) http://myriascreen.com/ > (4416) C(=O)(C1CCC(CC1)CN)O > (4416) 4-(aminomethyl)cyclohexanecarboxylic acid > (4416) 3 > (4416) 4 > (4416) 3 > (4416) -2.7056143283844 > (4416) 0.92554122209549 > (4416) 2 > (4416) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.6400 0.0000 0.0000 C 0 0 0 0 0 0 -0.6400 0.0000 0.0000 C 0 0 0 0 0 0 -1.1300 0.8500 0.0000 C 0 0 0 0 0 0 -2.1300 0.8500 0.0000 N 0 0 0 0 0 0 -2.6200 0.0000 0.0000 C 0 0 0 0 0 0 -2.1300 -0.8400 0.0000 N 0 0 0 0 0 0 -1.1300 -0.8400 0.0000 C 0 0 0 0 0 0 -0.8300 -1.3800 0.0000 O 0 0 0 0 0 0 -3.6100 0.0000 0.0000 O 0 0 0 0 0 0 -0.6400 1.7400 0.0000 O 0 0 0 0 0 0 -0.1900 -0.7400 0.0000 O 0 0 0 0 0 0 1.1300 -0.8500 0.0000 C 0 0 0 0 0 0 2.1300 -0.8500 0.0000 N 0 0 0 0 0 0 2.6200 0.0000 0.0000 C 0 0 0 0 0 0 2.1300 0.8400 0.0000 N 0 0 0 0 0 0 1.1300 0.8400 0.0000 C 0 0 0 0 0 0 0.6400 1.7400 0.0000 O 0 0 0 0 0 0 3.6100 0.0000 0.0000 O 0 0 0 0 0 0 1.0100 -1.0600 0.0000 O 0 0 0 0 0 0 0.2400 -0.8900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 16 1 0 1 20 1 0 2 3 1 0 2 7 1 0 2 11 1 0 3 4 1 0 3 10 2 0 4 5 1 0 5 6 1 0 5 9 2 0 6 7 1 0 7 8 2 0 12 13 1 0 12 19 2 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 M END > (4417) S432296 > (4417) C8H6N4O8 > (4417) 286.157806396484 > (4417) > (4417) 56 > (4417) A > (4417) 4 > (4417) MyriaScreenII > (4417) http://myriascreen.com/ > (4417) C1(C2(C(NC(NC2=O)=O)=O)O)(C(NC(NC1=O)=O)=O)O > (4417) 5-hydroxy-5-(5-hydroxy-2,4,6-trioxo(1,3,5-trihydropyrimidin-5-yl))-1,3,5-trihy dropyrimidine-2,4,6-trione > (4417) 12 > (4417) 3 > (4417) 3 > (4417) -0.76811683177948 > (4417) -6.12225341796875 > (4417) 8 > (4417) 6 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.3800 -1.5000 0.0000 N 0 0 0 0 0 0 0.5800 -0.9500 0.0000 C 0 0 0 0 0 0 0.5800 0.1700 0.0000 C 0 0 0 0 0 0 -0.3800 0.7300 0.0000 C 0 0 0 0 0 0 -1.3400 0.1700 0.0000 C 0 0 0 0 0 0 -1.3400 -0.9500 0.0000 C 0 0 0 0 0 0 -2.1900 -1.4700 0.0000 C 0 0 0 0 0 0 -0.3800 1.4000 0.0000 C 0 0 0 0 0 0 1.2200 0.5400 0.0000 C 0 0 0 0 0 0 1.2200 1.5000 0.0000 C 0 0 0 0 0 0 2.1900 -0.0200 0.0000 O 0 0 0 0 0 0 1.3200 -1.3700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 12 1 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 1 0 9 10 1 0 9 11 1 0 M END > (4418) S432520 > (4418) C10H15NO > (4418) 165.235244750977 > (4418) > (4418) 56 > (4418) B > (4418) 4 > (4418) MyriaScreenII > (4418) http://myriascreen.com/ > (4418) n1c(cc(c(c1C)C(C)O)C)C > (4418) 1-(2,4,6-trimethyl-3-pyridyl)ethan-1-ol > (4418) 2 > (4418) 4 > (4418) 2 > (4418) -3.40152382850647 > (4418) 2.24500632286072 > (4418) 1 > (4418) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -2.4100 0.4500 0.0000 C 0 0 0 0 0 0 -1.3700 0.4400 0.0000 C 0 0 0 0 0 0 -0.8600 -0.4500 0.0000 C 0 0 0 0 0 0 -1.3700 -1.3400 0.0000 C 0 0 0 0 0 0 -2.4100 -1.3400 0.0000 C 0 0 0 0 0 0 -2.9200 -0.4500 0.0000 C 0 0 0 0 0 0 -0.1900 -0.4500 0.0000 N 0 0 0 0 0 0 0.3300 0.4400 0.0000 C 0 0 0 0 0 0 1.3600 0.4400 0.0000 C 0 0 0 0 0 0 1.8800 1.3400 0.0000 C 0 0 0 0 0 0 2.9200 1.3400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 3 0 M END > (4419) S433748 > (4419) C9H16N2 > (4419) 152.239517211914 > (4419) > (4419) 56 > (4419) C > (4419) 4 > (4419) MyriaScreenII > (4419) http://myriascreen.com/ > (4419) C1CC(CCC1)NCCC#N > (4419) 3-(cyclohexylamino)propanenitrile > (4419) 2 > (4419) 4 > (4419) 3 > (4419) -2.98986101150513 > (4419) 1.16998898983002 > (4419) 0 > (4419) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 1 0 0 0 0 0999 V2000 -3.3300 0.6400 0.0000 N 0 0 0 0 0 0 -3.3300 -0.4300 0.0000 C 0 0 0 0 0 0 -2.4100 -0.9700 0.0000 N 0 0 0 0 0 0 -1.4800 -0.4300 0.0000 C 0 0 0 0 0 0 -1.4800 0.6300 0.0000 N 0 0 0 0 0 0 -2.4100 1.1700 0.0000 C 0 0 0 0 0 0 -2.4100 1.8300 0.0000 N 0 0 0 0 0 0 -0.6700 -1.0600 0.0000 C 0 0 2 0 0 0 -0.2600 -1.5600 0.0000 H 0 0 0 0 0 0 -0.6700 -1.8300 0.0000 C 0 0 0 0 0 0 0.6500 -1.8300 0.0000 C 0 0 0 0 0 0 0.6500 -1.0600 0.0000 C 0 0 0 0 0 0 1.5000 -0.5400 0.0000 C 0 0 0 0 0 0 1.5000 0.5200 0.0000 N 0 0 0 0 0 0 2.4200 1.0600 0.0000 C 0 0 0 0 0 0 3.3500 0.5200 0.0000 N 0 0 0 0 0 0 3.3500 -0.5400 0.0000 C 0 0 0 0 0 0 2.4200 -1.0800 0.0000 N 0 0 0 0 0 0 4.0400 -0.9400 0.0000 N 0 0 0 0 0 0 2.4200 1.7100 0.0000 N 0 0 0 0 0 0 -4.0400 -0.9200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 21 1 0 3 4 1 0 4 5 2 0 8 4 1 0 5 6 1 0 6 7 1 0 8 9 1 6 8 10 1 0 8 12 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 15 20 1 0 16 17 2 0 17 18 1 0 17 19 1 0 M END > (4420) S434493 > (4420) C10H14N10 > (4420) 274.28857421875 > (4420) > (4420) 56 > (4420) D > (4420) 4 > (4420) MyriaScreenII > (4420) http://myriascreen.com/ > (4420) n1c(nc(nc1N)[C@@H]1CCC1[c@@]1nc(nc(n1)N)N)N > (4420) 6-[(1R,2R)-2-(4,6-diamino(1,3,5-triazin-2-yl))cyclobutyl]-1,3,5-triazine-2,4-d iamine > (4420) 10 > (4420) 3 > (4420) 0 > (4420) -2.77214527130127 > (4420) -0.38018211722374 > (4420) 0 > (4420) 8 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 1 0 0 0 0 0999 V2000 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 1 0 0 0 0.5600 0.8300 0.0000 H 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 2 0 0 0 1.4300 -0.3200 0.0000 H 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 0.0000 1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 7 2 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 1 1 7 9 1 0 7 14 1 0 9 10 1 1 9 11 1 0 9 13 1 0 11 12 1 0 M END > (4421) S434663 > (4421) C9H13NO2 > (4421) 167.207763671875 > (4421) > (4421) 56 > (4421) E > (4421) 4 > (4421) MyriaScreenII > (4421) http://myriascreen.com/ > (4421) c1c(cccc1)[C@@H]([C@H](CO)N)O > (4421) (1S,2S)-2-amino-1-phenylpropane-1,3-diol > (4421) 3 > (4421) 4 > (4421) 3 > (4421) -2.36309289932251 > (4421) -0.466974020004272 > (4421) 2 > (4421) 4 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.0700 2.1300 0.0000 O 0 0 0 0 0 0 -0.0700 1.4900 0.0000 C 0 0 0 0 0 0 -1.0000 0.9400 0.0000 C 0 0 0 0 0 0 -1.0000 -0.1300 0.0000 C 0 0 0 0 0 0 -0.0700 -0.6800 0.0000 N 0 0 0 0 0 0 0.8700 -0.1300 0.0000 C 0 0 0 0 0 0 1.6100 -0.5500 0.0000 O 0 0 0 0 0 0 0.8700 0.9400 0.0000 N 0 0 0 0 0 0 -0.0700 -1.5900 0.0000 C 0 0 0 0 0 0 0.8800 -2.1300 0.0000 C 0 0 0 0 0 0 1.8200 -1.5900 0.0000 C 0 0 0 0 0 0 -1.8200 -0.6000 0.0000 N 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 8 1 0 3 4 2 0 4 5 1 0 4 12 1 0 5 6 1 0 5 9 1 0 6 7 2 0 6 8 1 0 9 10 1 0 10 11 2 0 M END > (4422) S435716 > (4422) C7H9N3O2 > (4422) 167.16748046875 > (4422) > (4422) 56 > (4422) F > (4422) 4 > (4422) MyriaScreenII > (4422) http://myriascreen.com/ > (4422) O=c1cc(n(c(=O)[nH]1)CC=C)N > (4422) 6-amino-1-prop-2-enyl-1,3-dihydropyrimidine-2,4-dione > (4422) 5 > (4422) 4 > (4422) 2 > (4422) -2.31666254997253 > (4422) -0.763534545898438 > (4422) 2 > (4422) 3 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 0.0100 -0.1300 0.0000 C 0 0 0 0 0 0 0.7100 0.5700 0.0000 C 0 0 0 0 0 0 0.4400 1.5400 0.0000 O 0 0 0 0 0 0 1.6600 0.3000 0.0000 O 0 0 0 0 0 0 2.3800 1.0000 0.0000 C 0 0 0 0 0 0 3.3500 0.7500 0.0000 C 0 0 0 0 0 0 -0.7100 0.5700 0.0000 C 0 0 0 0 0 0 -0.4400 1.5400 0.0000 O 0 0 0 0 0 0 -1.6600 0.3000 0.0000 O 0 0 0 0 0 0 -2.3900 1.0000 0.0000 C 0 0 0 0 0 0 -3.3500 0.7500 0.0000 C 0 0 0 0 0 0 -0.7100 -0.8300 0.0000 C 0 0 0 0 0 0 0.0100 -1.5400 0.0000 C 0 0 0 0 0 0 0.7100 -0.8300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 12 1 0 1 14 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 M END > (4423) S436178 > (4423) C10H16O4 > (4423) 200.234634399414 > (4423) > (4423) 56 > (4423) G > (4423) 4 > (4423) MyriaScreenII > (4423) http://myriascreen.com/ > (4423) C1(C(=O)OCC)(C(=O)OCC)CCC1 > (4423) ethyl 1-(ethoxycarbonyl)cyclobutanecarboxylate > (4423) 4 > (4423) 4 > (4423) 6 > (4423) -3.42078328132629 > (4423) 1.96265196800232 > (4423) 4 > (4423) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -2.2000 -0.2000 0.0000 N 0 0 0 0 0 0 -1.2900 -0.7400 0.0000 C 0 0 0 0 0 0 -0.3600 -0.2100 0.0000 C 0 0 0 0 0 0 0.5700 -0.7400 0.0000 N 0 0 0 0 0 0 1.4800 -0.2100 0.0000 C 0 0 0 0 0 0 1.4800 0.8600 0.0000 C 0 0 0 0 0 0 0.5700 1.3900 0.0000 N 0 0 0 0 0 0 -0.3600 0.8600 0.0000 C 0 0 0 0 0 0 -1.2900 1.3900 0.0000 N 0 0 0 0 0 0 -2.2000 0.8600 0.0000 C 0 0 0 0 0 0 2.2000 1.2700 0.0000 C 0 0 0 0 0 0 2.2000 -0.6200 0.0000 C 0 0 0 0 0 0 -1.2900 -1.3900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 10 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 12 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 2 0 M END > (4424) S439649 > (4424) C8H8N4O > (4424) 176.177886962891 > (4424) > (4424) 56 > (4424) H > (4424) 4 > (4424) MyriaScreenII > (4424) http://myriascreen.com/ > (4424) n1c(c2nc(c(nc2nc1)C)C)O > (4424) 6,7-dimethylpteridin-4-ol > (4424) 5 > (4424) 4 > (4424) 1 > (4424) -2.41279578208923 > (4424) -0.945088922977448 > (4424) 1 > (4424) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 2.3900 -0.4100 0.0000 C 0 0 0 0 0 0 2.3900 0.4100 0.0000 O 0 0 0 0 0 0 1.1700 -0.9100 0.0000 C 0 0 0 0 0 0 0.2000 -0.4100 0.0000 C 0 0 0 0 0 0 -0.5100 0.3000 0.0000 C 0 0 0 0 0 0 -1.2000 -0.3900 0.0000 C 0 0 0 0 0 0 -0.4900 -1.1000 0.0000 C 0 0 0 0 0 0 -2.2400 -0.3900 0.0000 C 0 0 0 0 0 0 -3.2400 -0.3900 0.0000 C 0 0 0 0 0 0 -2.2400 0.4600 0.0000 O 0 0 0 0 0 0 -1.0500 1.1000 0.0000 C 0 0 0 0 0 0 0.2800 1.0900 0.0000 C 0 0 0 0 0 0 3.2400 -0.4100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 13 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 5 11 1 0 5 12 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 M END > (4425) S441236 > (4425) C10H18O3 > (4425) 186.251113891602 > (4425) > (4425) 56 > (4425) A > (4425) 5 > (4425) MyriaScreenII > (4425) http://myriascreen.com/ > (4425) C(=O)(CC1C(C(C1)C(C)O)(C)C)O > (4425) 2-[3-(hydroxyethyl)-2,2-dimethylcyclobutyl]acetic acid > (4425) 3 > (4425) 4 > (4425) 5 > (4425) -3.28626370429993 > (4425) 2.17731809616089 > (4425) 3 > (4425) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -2.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7500 0.0000 N 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.7500 0.0000 N 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.7500 0.0000 N 0 0 0 0 0 0 0.8700 2.2500 0.0000 N 0 0 0 0 0 0 2.6000 -0.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > (4426) S441945 > (4426) C9H9N5 > (4426) 187.204162597656 > (4426) > (4426) 56 > (4426) B > (4426) 5 > (4426) MyriaScreenII > (4426) http://myriascreen.com/ > (4426) c1cccc(c1)c1nc(nc(n1)N)N > (4426) 6-phenyl-1,3,5-triazine-2,4-diamine > (4426) 5 > (4426) 4 > (4426) 0 > (4426) -3.25987935066223 > (4426) 1.94258236885071 > (4426) 0 > (4426) 4 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -1.6700 1.2000 0.0000 C 0 0 0 0 0 0 -2.6700 1.2000 0.0000 C 0 0 0 0 0 0 -2.9800 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.3400 0.0000 S 0 0 0 0 0 0 -1.3600 0.2500 0.0000 C 0 0 0 0 0 0 -0.4900 -0.2500 0.0000 C 0 0 0 0 0 0 0.3800 0.2500 0.0000 C 0 0 0 0 0 0 1.2400 -0.2500 0.0000 C 0 0 0 0 0 0 2.1100 0.2500 0.0000 C 0 0 0 0 0 0 2.9800 -0.2500 0.0000 O 0 0 0 0 0 0 2.1100 1.2500 0.0000 O 0 0 0 0 0 0 -0.4900 -1.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 12 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 M END > (4427) S442194 > (4427) C8H8O3S > (4427) 184.215713500977 > (4427) > (4427) 56 > (4427) C > (4427) 5 > (4427) MyriaScreenII > (4427) http://myriascreen.com/ > (4427) c1ccsc1C(CCC(O)=O)=O > (4427) 4-oxo-4-(2-thienyl)butanoic acid > (4427) 3 > (4427) 4 > (4427) 5 > (4427) -2.92494988441467 > (4427) 1.06573259830475 > (4427) 3 > (4427) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -2.1600 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 0.4400 -0.2500 0.0000 C 0 0 0 0 0 0 0.4400 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 2.1600 0.7500 0.0000 O 0 0 0 0 0 0 1.3000 2.2500 0.0000 O 0 0 0 0 0 0 -0.4300 1.2500 0.0000 N 0 0 0 0 0 0 0.4400 -2.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 13 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 2 0 M END > (4428) S446106 > (4428) C9H11NO3 > (4428) 181.191284179688 > (4428) > (4428) 56 > (4428) D > (4428) 5 > (4428) MyriaScreenII > (4428) http://myriascreen.com/ > (4428) c1ccc(c(c1)CC(C(O)=O)N)O > (4428) 2-amino-3-(2-hydroxyphenyl)propanoic acid > (4428) 4 > (4428) 4 > (4428) 5 > (4428) -2.41996383666992 > (4428) 0.088248111307621 > (4428) 3 > (4428) 4 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 1.9600 1.5400 0.0000 N 0 0 0 0 0 0 1.5100 0.6200 0.0000 C 0 0 0 0 0 0 0.5000 0.5400 0.0000 C 0 0 0 0 0 0 -0.0800 1.3800 0.0000 C 0 0 0 0 0 0 0.3600 2.3000 0.0000 C 0 0 0 0 0 0 1.3700 2.3800 0.0000 C 0 0 0 0 0 0 -1.0600 1.3000 0.0000 C 0 0 0 0 0 0 -2.0500 1.3000 0.0000 C 0 0 0 0 0 0 -2.5600 2.1800 0.0000 C 0 0 0 0 0 0 -3.5800 2.1800 0.0000 C 0 0 0 0 0 0 -4.0900 1.3000 0.0000 C 0 0 0 0 0 0 -3.5800 0.4200 0.0000 C 0 0 0 0 0 0 -2.5600 0.4200 0.0000 C 0 0 0 0 0 0 -0.9600 0.3900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 4 14 1 0 5 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 M END > (4429) S446327 > (4429) C12H17NO > (4429) 191.27311706543 > (4429) > (4429) 56 > (4429) E > (4429) 5 > (4429) MyriaScreenII > (4429) http://myriascreen.com/ > (4429) N1CCC(CC1)(Cc1ccccc1)O > (4429) 4-benzylpiperidin-4-ol > (4429) 2 > (4429) 4 > (4429) 2 > (4429) -3.33563089370728 > (4429) 1.82910311222076 > (4429) 1 > (4429) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.0100 -3.3300 0.0000 O 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 -1.7000 -1.8200 0.0000 O 0 0 0 0 0 0 -1.5100 -0.6900 0.0000 C 0 0 0 0 0 0 -0.6300 -0.3500 0.0000 C 0 0 0 0 0 0 0.0500 -2.1600 0.0000 C 0 0 0 0 0 0 -0.0100 0.5300 0.0000 C 0 0 0 0 0 0 0.9600 0.0700 0.0000 C 0 0 0 0 0 0 2.2400 0.0500 0.0000 C 0 0 0 0 0 0 2.2500 0.6600 0.0000 C 0 0 0 0 0 0 1.3500 1.1800 0.0000 C 0 0 0 0 0 0 1.3500 2.2200 0.0000 C 0 0 0 0 0 0 2.2500 2.7400 0.0000 C 0 0 0 0 0 0 3.1500 2.2200 0.0000 C 0 0 0 0 0 0 3.1500 1.1800 0.0000 C 0 0 0 0 0 0 2.2500 3.4300 0.0000 O 0 0 0 0 0 0 2.2500 -0.6600 0.0000 C 0 0 0 0 0 0 3.1500 -1.1800 0.0000 C 0 0 0 0 0 0 3.1500 -2.2200 0.0000 C 0 0 0 0 0 0 2.2500 -2.7400 0.0000 C 0 0 0 0 0 0 1.3500 -2.2200 0.0000 C 0 0 0 0 0 0 1.3500 -1.1800 0.0000 C 0 0 0 0 0 0 2.2500 -3.4300 0.0000 O 0 0 0 0 0 0 3.2700 0.0500 0.0000 C 0 0 0 0 0 0 -1.2200 -0.0500 0.0000 C 0 0 0 0 0 0 -2.2300 -0.5700 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 1 0 4 25 1 0 4 26 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 17 1 0 9 24 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 M END > (4430) S446904 > (4430) C22H26O4 > (4430) 354.446044921875 > (4430) > (4430) 56 > (4430) F > (4430) 5 > (4430) MyriaScreenII > (4430) http://myriascreen.com/ > (4430) O=C1OC(C(C1)CCC(c1ccc(cc1)O)(c1ccc(cc1)O)C)(C)C > (4430) 4-[3,3-bis(4-hydroxyphenyl)butyl]-5,5-dimethyl-3,4,5-trihydrofuran-2-one > (4430) 4 > (4430) 3 > (4430) 5 > (4430) -5.34089326858521 > (4430) 6.41611289978027 > (4430) 4 > (4430) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.9500 -2.2300 0.0000 F 0 0 0 0 0 0 -0.9500 -1.5100 0.0000 C 0 0 0 0 0 0 -1.8800 -0.9700 0.0000 C 0 0 0 0 0 0 -1.8800 0.1100 0.0000 C 0 0 0 0 0 0 -0.9500 0.6500 0.0000 C 0 0 0 0 0 0 -0.0200 0.1000 0.0000 C 0 0 0 0 0 0 -0.0200 -0.9700 0.0000 C 0 0 0 0 0 0 -0.9500 1.3400 0.0000 C 0 0 0 0 0 0 -0.9500 2.2300 0.0000 O 0 0 0 0 0 0 -0.0100 1.8800 0.0000 C 0 0 0 0 0 0 0.9300 1.3400 0.0000 C 0 0 0 0 0 0 1.8700 1.8800 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 M END > (4431) S447226 > (4431) C10H13FO > (4431) 168.211029052734 > (4431) > (4431) 56 > (4431) G > (4431) 5 > (4431) MyriaScreenII > (4431) http://myriascreen.com/ > (4431) Fc1ccc(cc1)C(O)CCC > (4431) 1-(4-fluorophenyl)butan-1-ol > (4431) 1 > (4431) 4 > (4431) 3 > (4431) -3.5694887638092 > (4431) 2.98049473762512 > (4431) 1 > (4431) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 1 0 0 0 0 0999 V2000 0.5900 17.2100 0.0000 C 0 0 0 0 0 0 1.2100 16.5200 0.0000 C 0 0 0 0 0 0 0.9100 15.6300 0.0000 C 0 0 0 0 0 0 -0.0100 15.4400 0.0000 C 0 0 0 0 0 0 -0.6200 16.1400 0.0000 C 0 0 0 0 0 0 -0.3300 17.0300 0.0000 C 0 0 0 0 0 0 -1.0700 16.8800 0.0000 O 0 0 0 0 0 0 -1.6900 17.5800 0.0000 C 0 0 0 0 0 0 -0.3000 14.5500 0.0000 C 0 0 0 0 0 0 0.3100 13.8500 0.0000 C 0 0 0 0 0 0 1.2300 14.0400 0.0000 C 0 0 0 0 0 0 1.5300 14.9300 0.0000 C 0 0 0 0 0 0 -0.0200 12.8800 0.0000 C 0 0 0 0 0 0 -1.2500 12.6300 0.0000 C 0 0 0 0 0 0 -1.7900 13.2400 0.0000 C 0 0 0 0 0 0 -0.1500 12.0200 0.0000 C 0 0 0 0 0 0 0.6300 11.3900 0.0000 C 0 0 0 0 0 0 1.5500 11.1000 0.0000 C 0 0 0 0 0 0 2.4500 11.4700 0.0000 C 0 0 0 0 0 0 3.3700 11.1800 0.0000 C 0 0 0 0 0 0 4.0100 11.7800 0.0000 C 0 0 0 0 0 0 3.6100 10.1600 0.0000 C 0 0 0 0 0 0 -1.4100 11.5200 0.0000 C 0 0 0 0 0 0 0.8200 13.2700 0.0000 C 0 0 0 0 0 0 2.1300 16.7000 0.0000 C 0 0 0 0 0 0 2.4300 17.5900 0.0000 C 0 0 0 0 0 0 1.8100 18.2900 0.0000 C 0 0 1 0 0 0 2.7900 18.4800 0.0000 H 0 0 0 0 0 0 0.8900 18.1000 0.0000 C 0 0 0 0 0 0 1.7300 15.9200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 27 1 1 0 1 29 1 0 2 3 1 0 2 25 1 0 2 30 1 0 3 4 1 0 3 12 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 13 1 0 10 24 1 0 11 12 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 16 23 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 25 26 1 0 27 26 1 0 27 28 1 6 27 29 1 0 M END > (4432) S447242 > (4432) C28H48O > (4432) 400.688507080078 > (4432) > (4432) 56 > (4432) H > (4432) 5 > (4432) MyriaScreenII > (4432) http://myriascreen.com/ > (4432) C1C2C(C3(C4(C1OC)C[C@H]4CC3)C)CCC1(C2CCC1C(CCCC(C)C)C)C > (4432) 14-((1R)-1,5-dimethylhexyl)(5R,7R)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.0<2 ,7>.0<5,7>.0<11,15>]heptadecane > (4432) 1 > (4432) 3 > (4432) 6 > (4432) -7.63197994232178 > (4432) 11.7605314254761 > (4432) 1 > (4432) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -0.5800 -2.1300 0.0000 F 0 0 0 0 0 0 -0.5800 -1.6200 0.0000 C 0 0 0 0 0 0 0.3600 -1.0900 0.0000 C 0 0 0 0 0 0 0.3600 -0.0100 0.0000 C 0 0 0 0 0 0 -0.5800 0.5300 0.0000 C 0 0 0 0 0 0 -1.5100 -0.0100 0.0000 C 0 0 0 0 0 0 -1.5100 -1.0900 0.0000 C 0 0 0 0 0 0 -0.5800 1.2300 0.0000 C 0 0 0 0 0 0 0.5700 1.2300 0.0000 C 0 0 0 0 0 0 1.5100 0.6800 0.0000 C 0 0 0 0 0 0 1.5100 1.7800 0.0000 C 0 0 0 0 0 0 -0.5800 2.1300 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 1 0 10 11 1 0 M END > (4433) S449911 > (4433) C10H11FO > (4433) 166.19514465332 > (4433) > (4433) 56 > (4433) A > (4433) 6 > (4433) MyriaScreenII > (4433) http://myriascreen.com/ > (4433) Fc1ccc(cc1)C(C1CC1)O > (4433) cyclopropyl(4-fluorophenyl)methan-1-ol > (4433) 1 > (4433) 4 > (4433) 2 > (4433) -3.46787548065186 > (4433) 2.77062892913818 > (4433) 1 > (4433) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -0.7500 0.7500 0.0000 C 0 0 0 0 0 0 -0.7500 1.7000 0.0000 O 0 0 0 0 0 0 -2.0800 0.7500 0.0000 C 0 0 0 0 0 0 -0.7500 -0.1300 0.0000 N 0 0 0 0 0 0 -0.7500 -1.0500 0.0000 C 0 0 0 0 0 0 1.0500 -1.0500 0.0000 C 0 0 0 0 0 0 1.0500 -0.1300 0.0000 O 0 0 0 0 0 0 2.2700 -1.0500 0.0000 O 0 0 0 0 0 0 2.9300 -0.1700 0.0000 C 0 0 0 0 0 0 4.0800 -0.1700 0.0000 C 0 0 0 0 0 0 -1.6500 -0.5300 0.0000 C 0 0 0 0 0 0 -2.5200 -1.0300 0.0000 C 0 0 0 0 0 0 -2.9100 -0.3500 0.0000 C 0 0 0 0 0 0 -3.6900 -0.3500 0.0000 C 0 0 0 0 0 0 -4.0800 -1.0200 0.0000 C 0 0 0 0 0 0 -3.6900 -1.7000 0.0000 C 0 0 0 0 0 0 -2.9100 -1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 4 5 1 0 5 6 1 0 5 11 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (4434) S451371 > (4434) C13H17NO3 > (4434) 235.282913208008 > (4434) > (4434) 56 > (4434) B > (4434) 6 > (4434) MyriaScreenII > (4434) http://myriascreen.com/ > (4434) C(=O)(C)NC(C(=O)OCC)Cc1ccccc1 > (4434) ethyl 2-(acetylamino)-3-phenylpropanoate > (4434) 4 > (4434) 4 > (4434) 5 > (4434) -3.52908134460449 > (4434) 1.78004336357117 > (4434) 3 > (4434) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.7400 0.7400 0.0000 N 0 0 0 0 0 0 0.2900 0.7400 0.0000 N 0 0 0 0 0 0 0.9900 0.3400 0.0000 C 0 0 0 0 0 0 2.9200 0.3400 0.0000 C 0 0 0 0 0 0 2.9200 -0.5900 0.0000 N 0 0 0 0 0 0 1.9600 -1.1400 0.0000 N 0 0 0 0 0 0 0.9900 -0.5900 0.0000 C 0 0 0 0 0 0 0.2700 -1.0100 0.0000 N 0 0 0 0 0 0 3.6200 0.7400 0.0000 O 0 0 0 0 0 0 -1.5500 0.7400 0.0000 C 0 0 0 0 0 0 -2.0700 -0.1500 0.0000 C 0 0 0 0 0 0 -3.1000 -0.1400 0.0000 C 0 0 0 0 0 0 -3.6200 0.7400 0.0000 C 0 0 0 0 0 0 -3.1000 1.6400 0.0000 C 0 0 0 0 0 0 -2.0700 1.6400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 10 1 0 2 3 1 0 3 4 1 0 3 7 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (4435) S452556 > (4435) C9H9N5O > (4435) 203.203567504883 > (4435) > (4435) 56 > (4435) C > (4435) 6 > (4435) MyriaScreenII > (4435) http://myriascreen.com/ > (4435) N(/c1ccccc1)=N/c1c([nH]nc1O)N > (4435) 5-amino-4-(phenyldiazenyl)pyrazol-3-ol > (4435) 6 > (4435) 4 > (4435) 1 > (4435) -2.77387309074402 > (4435) 0.92493599653244 > (4435) 1 > (4435) 4 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -0.3100 -0.9000 0.0000 C 0 0 0 0 0 0 -0.3100 -1.7000 0.0000 O 0 0 0 0 0 0 -0.3100 0.0300 0.0000 N 0 0 0 0 0 0 -0.3100 0.9000 0.0000 C 0 0 0 0 0 0 1.0500 0.9000 0.0000 C 0 0 0 0 0 0 1.0500 1.7000 0.0000 O 0 0 0 0 0 0 2.0100 0.9000 0.0000 O 0 0 0 0 0 0 -1.5200 1.4500 0.0000 C 0 0 0 0 0 0 -2.6600 0.9000 0.0000 C 0 0 0 0 0 0 -3.1500 1.7400 0.0000 C 0 0 0 0 0 0 -4.1200 1.7400 0.0000 C 0 0 0 0 0 0 -4.6000 0.9000 0.0000 C 0 0 0 0 0 0 -4.1200 0.0600 0.0000 C 0 0 0 0 0 0 -3.1500 0.0600 0.0000 C 0 0 0 0 0 0 0.6500 -0.9000 0.0000 C 0 0 0 0 0 0 1.6000 -0.3900 0.0000 C 0 0 0 0 0 0 2.6600 -0.9000 0.0000 C 0 0 0 0 0 0 3.1500 -0.0600 0.0000 C 0 0 0 0 0 0 4.1200 -0.0600 0.0000 C 0 0 0 0 0 0 4.6000 -0.9000 0.0000 C 0 0 0 0 0 0 4.1200 -1.7400 0.0000 C 0 0 0 0 0 0 3.1500 -1.7400 0.0000 C 0 0 0 0 0 0 0.6500 -1.7000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 15 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 15 23 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (4436) S452777 > (4436) C18H20N2O3 > (4436) 312.368469238281 > (4436) > (4436) 56 > (4436) D > (4436) 6 > (4436) MyriaScreenII > (4436) http://myriascreen.com/ > (4436) C(=O)(NC(C(=O)O)Cc1ccccc1)C(Cc1ccccc1)N > (4436) 2-(2-amino-3-phenylpropanoylamino)-3-phenylpropanoic acid > (4436) 5 > (4436) 4 > (4436) 6 > (4436) -4.01976346969604 > (4436) 3.01144933700562 > (4436) 3 > (4436) 4 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 0.8000 -1.1100 0.0000 C 0 0 0 0 0 0 1.6000 -1.5700 0.0000 O 0 0 0 0 0 0 0.4800 -0.5700 0.0000 C 0 0 0 0 0 0 -0.5500 -0.1800 0.0000 C 0 0 0 0 0 0 -1.8000 -0.3700 0.0000 C 0 0 0 0 0 0 -1.3600 0.4000 0.0000 C 0 0 0 0 0 0 -0.1400 0.7200 0.0000 C 0 0 0 0 0 0 0.8100 0.3000 0.0000 C 0 0 0 0 0 0 1.5100 0.7100 0.0000 O 0 0 0 0 0 0 -0.5500 1.4300 0.0000 C 0 0 0 0 0 0 0.2400 2.2200 0.0000 C 0 0 0 0 0 0 -1.2400 1.8800 0.0000 C 0 0 0 0 0 0 0.4300 1.2900 0.0000 C 0 0 0 0 0 0 0.3000 -1.9800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 14 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 10 1 0 7 13 1 0 8 9 2 0 10 11 1 0 10 12 1 0 M END > (4437) S452998 > (4437) C11H16O3 > (4437) 196.246246337891 > (4437) > (4437) 56 > (4437) E > (4437) 6 > (4437) MyriaScreenII > (4437) http://myriascreen.com/ > (4437) C(=O)(C1C2CCC(C1=O)(C2(C)C)C)O > (4437) 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid > (4437) 3 > (4437) 4 > (4437) 2 > (4437) -3.39056706428528 > (4437) 2.27510166168213 > (4437) 3 > (4437) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 -0.3600 -0.6100 0.0000 S 0 0 0 0 0 0 -1.1600 -0.1500 0.0000 C 0 0 0 0 0 0 -1.1600 0.6200 0.0000 C 0 0 0 0 0 0 0.4500 0.6200 0.0000 N 0 0 0 0 0 0 0.4500 -0.1500 0.0000 C 0 0 0 0 0 0 1.0300 -0.4900 0.0000 N 0 0 0 0 0 0 -2.8300 0.6200 0.0000 C 0 0 0 0 0 0 -2.8300 -0.1300 0.0000 C 0 0 0 0 0 0 -1.9800 -0.6200 0.0000 C 0 0 0 0 0 0 2.8300 0.1900 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 9 1 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 M END > (4438) S454753 > (4438) C6H9ClN2S > (4438) 176.669647216797 > (4438) > (4438) 56 > (4438) F > (4438) 6 > (4438) MyriaScreenII > (4438) http://myriascreen.com/ > (4438) s1c2c(nc1N)CCC2.Cl > (4438) 4,5,6-trihydrocyclopenta[1,2-d]1,3-thiazole-2-ylamine, chloride > (4438) 2 > (4438) 4 > (4438) 0 > (4438) -3.31583905220032 > (4438) 2.59192657470703 > (4438) 0 > (4438) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 14 0 0 0 0 0 0 0 0999 V2000 0.4100 1.1300 0.0000 O 0 0 0 0 0 0 0.4100 0.2100 0.0000 C 0 0 0 0 0 0 -0.6800 -0.4100 0.0000 C 0 0 0 0 0 0 -1.9700 0.1100 0.0000 C 0 0 0 0 0 0 -3.0000 -0.4400 0.0000 C 0 0 0 0 0 0 -3.4000 0.2500 0.0000 C 0 0 0 0 0 0 -4.1900 0.2500 0.0000 C 0 0 0 0 0 0 -4.6000 -0.4300 0.0000 C 0 0 0 0 0 0 -4.1900 -1.1300 0.0000 C 0 0 0 0 0 0 -3.4000 -1.1300 0.0000 C 0 0 0 0 0 0 -5.4200 -0.4300 0.0000 O 0 0 0 0 0 0 -0.6800 0.5400 0.0000 N 0 0 0 0 0 0 1.7700 -0.4400 0.0000 O 0 0 0 0 0 0 2.7800 0.2500 0.0000 C 0 0 0 0 0 0 5.4200 -0.4700 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 13 14 1 0 M END > (4439) S457787 > (4439) C10H14ClNO3 > (4439) 231.678802490234 > (4439) > (4439) 56 > (4439) G > (4439) 6 > (4439) MyriaScreenII > (4439) http://myriascreen.com/ > (4439) O=C(C(Cc1ccc(cc1)O)N)OC.Cl > (4439) methyl 2-amino-3-(4-hydroxyphenyl)propanoate, chloride > (4439) 4 > (4439) 4 > (4439) 4 > (4439) -3.08678841590881 > (4439) 1.21186172962189 > (4439) 3 > (4439) 3 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 -1.2000 0.0000 0.0000 N 0 0 0 0 0 0 -1.2000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.3400 -1.5000 0.0000 N 0 0 0 0 0 0 0.5300 -1.0000 0.0000 C 0 0 0 0 0 0 0.5300 0.0000 0.0000 C 0 0 0 0 0 0 -0.3400 0.5000 0.0000 C 0 0 0 0 0 0 -0.3400 1.5000 0.0000 S 0 0 0 0 0 0 1.4800 0.3100 0.0000 N 0 0 0 0 0 0 2.0700 -0.5000 0.0000 C 0 0 0 0 0 0 1.4800 -1.3100 0.0000 N 0 0 0 0 0 0 -2.0700 -1.5000 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 2 0 9 10 1 0 M END > (4440) S459070 > (4440) C5H4N4S2 > (4440) 184.245727539063 > (4440) > (4440) 56 > (4440) H > (4440) 6 > (4440) MyriaScreenII > (4440) http://myriascreen.com/ > (4440) n1c(S)nc2c(c1S)nc[nH]2 > (4440) purine-2,6-dithiol > (4440) 4 > (4440) 4 > (4440) 2 > (4440) -2.40724658966064 > (4440) -0.758374273777008 > (4440) 0 > (4440) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.7300 0.1100 0.0000 C 0 0 0 0 0 0 -1.7800 -0.1800 0.0000 N 0 0 0 0 0 0 -1.1800 0.6700 0.0000 N 0 0 0 0 0 0 -1.7800 1.4300 0.0000 C 0 0 0 0 0 0 -2.7300 1.1300 0.0000 C 0 0 0 0 0 0 -0.2000 0.6600 0.0000 C 0 0 0 0 0 0 0.3000 -0.1800 0.0000 O 0 0 0 0 0 0 1.3100 -0.1800 0.0000 C 0 0 0 0 0 0 1.8300 0.7000 0.0000 C 0 0 0 0 0 0 2.8500 0.7000 0.0000 C 0 0 0 0 0 0 3.3600 -0.1800 0.0000 C 0 0 0 0 0 0 4.3600 -0.1800 0.0000 Br 0 0 0 0 0 0 2.8400 -1.0700 0.0000 C 0 0 0 0 0 0 1.8300 -1.0700 0.0000 C 0 0 0 0 0 0 -3.4600 -0.4200 0.0000 C 0 0 0 0 0 0 -3.3400 -1.4300 0.0000 O 0 0 0 0 0 0 -4.3600 0.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 15 16 2 0 15 17 1 0 M END > (4441) ST093661 > (4441) C11H9BrN2O3 > (4441) 297.108154296875 > (4441) > (4441) 56 > (4441) A > (4441) 7 > (4441) MyriaScreenII > (4441) http://myriascreen.com/ > (4441) c1(nn(COc2ccc(cc2)Br)cc1)C(=O)O > (4441) 1-[(4-bromophenoxy)methyl]pyrazole-3-carboxylic acid > (4441) 5 > (4441) 4 > (4441) 4 > (4441) -3.68541526794434 > (4441) 2.73468971252441 > (4441) 3 > (4441) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -0.2500 -1.5200 0.0000 C 0 0 0 0 0 0 0.2500 -0.6500 0.0000 C 0 0 0 0 0 0 1.2500 -0.6500 0.0000 C 0 0 0 0 0 0 1.7500 -1.5200 0.0000 C 0 0 0 0 0 0 1.2500 -2.3900 0.0000 C 0 0 0 0 0 0 0.2500 -2.3900 0.0000 C 0 0 0 0 0 0 2.7500 -1.5200 0.0000 C 0 0 0 0 0 0 3.2500 -0.6500 0.0000 C 0 0 0 0 0 0 2.7500 0.2100 0.0000 C 0 0 0 0 0 0 1.7500 0.2100 0.0000 C 0 0 0 0 0 0 -1.2500 -1.5200 0.0000 C 0 0 0 0 0 0 -1.7500 -2.3800 0.0000 C 0 0 0 0 0 0 -2.7500 -2.3800 0.0000 C 0 0 0 0 0 0 -3.2500 -1.5200 0.0000 N 0 0 0 0 0 0 -2.7500 -0.6500 0.0000 C 0 0 0 0 0 0 -3.0600 0.3000 0.0000 C 0 0 0 0 0 0 -2.2500 0.8900 0.0000 C 0 0 0 0 0 0 -2.2500 1.8900 0.0000 C 0 0 0 0 0 0 -1.3900 2.3900 0.0000 O 0 0 0 0 0 0 -3.1200 2.3900 0.0000 O 0 0 0 0 0 0 -1.4400 0.3000 0.0000 N 0 0 0 0 0 0 -1.7500 -0.6500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 11 1 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 2 0 11 22 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 22 1 0 16 17 1 0 17 18 1 0 17 21 2 0 18 19 2 0 18 20 1 0 21 22 1 0 M END > (4442) ST093668 > (4442) C17H11N3O2 > (4442) 289.293365478516 > (4442) > (4442) 56 > (4442) B > (4442) 7 > (4442) MyriaScreenII > (4442) http://myriascreen.com/ > (4442) c1(cc2c(cc1)cccc2)c1ccnc2n1nc(c2)C(O)=O > (4442) 7-(2-naphthyl)-8-hydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid > (4442) 5 > (4442) 4 > (4442) 3 > (4442) -4.29615688323975 > (4442) 3.53940987586975 > (4442) 2 > (4442) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -3.1400 -2.7000 0.0000 C 0 0 0 0 0 0 -3.6400 -1.8400 0.0000 C 0 0 0 0 0 0 -3.1400 -0.9700 0.0000 C 0 0 0 0 0 0 -2.1400 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6400 -1.8400 0.0000 C 0 0 0 0 0 0 -2.1400 -2.7000 0.0000 C 0 0 0 0 0 0 -1.6400 -0.1100 0.0000 N 0 0 0 0 0 0 -0.6900 0.2000 0.0000 C 0 0 0 0 0 0 -0.6900 1.2000 0.0000 C 0 0 0 0 0 0 0.1800 1.7000 0.0000 C 0 0 0 0 0 0 1.0400 1.2000 0.0000 N 0 0 0 0 0 0 1.9100 1.7000 0.0000 C 0 0 0 0 0 0 2.7700 1.2000 0.0000 C 0 0 0 0 0 0 2.7800 0.2000 0.0000 O 0 0 0 0 0 0 3.6400 1.7000 0.0000 O 0 0 0 0 0 0 1.0400 0.2000 0.0000 C 0 0 0 0 0 0 0.1800 -0.3000 0.0000 N 0 0 0 0 0 0 0.1800 2.7000 0.0000 O 0 0 0 0 0 0 -1.6400 1.5100 0.0000 C 0 0 0 0 0 0 -2.2300 0.7000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 20 1 0 8 9 2 0 8 17 1 0 9 10 1 0 9 19 1 0 10 11 1 0 10 18 2 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 2 0 13 15 1 0 16 17 2 0 19 20 2 0 M END > (4443) ST093670 > (4443) C13H10N4O3 > (4443) 270.24755859375 > (4443) > (4443) 56 > (4443) C > (4443) 7 > (4443) MyriaScreenII > (4443) http://myriascreen.com/ > (4443) c1ccc(cc1)n1c2ncn(c(c2cn1)=O)CC(O)=O > (4443) 2-(4-oxo-1-phenyl-5-hydropyrazolo[5,4-d]pyrimidin-5-yl)acetic acid > (4443) 7 > (4443) 4 > (4443) 3 > (4443) -2.94757866859436 > (4443) -0.288195461034775 > (4443) 3 > (4443) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.6600 1.0300 0.0000 C 0 0 0 0 0 0 -0.8000 0.5300 0.0000 C 0 0 0 0 0 0 -0.8000 -0.4700 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9700 0.0000 S 0 0 0 0 0 0 -2.5400 -0.4600 0.0000 C 0 0 0 0 0 0 -2.5400 0.5300 0.0000 N 0 0 0 0 0 0 -3.4000 -0.9500 0.0000 O 0 0 0 0 0 0 0.0700 -0.9900 0.0000 O 0 0 0 0 0 0 0.0600 1.0300 0.0000 C 0 0 0 0 0 0 0.9200 0.5400 0.0000 C 0 0 0 0 0 0 0.9200 -0.4600 0.0000 C 0 0 0 0 0 0 1.7900 -0.9700 0.0000 C 0 0 0 0 0 0 2.6500 -0.4700 0.0000 N 0 0 0 0 0 0 3.4000 -1.1300 0.0000 N 0 0 0 0 0 0 2.9900 -2.0400 0.0000 C 0 0 0 0 0 0 1.9900 -1.9400 0.0000 C 0 0 0 0 0 0 2.9100 0.5000 0.0000 C 0 0 0 0 0 0 0.0600 2.0400 0.0000 O 0 0 0 0 0 0 -1.6600 2.0400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 8 2 0 4 5 1 0 5 6 1 0 5 7 2 0 9 10 1 0 9 18 2 0 10 11 2 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 M END > (4444) ST093674 > (4444) C11H9N3O4S > (4444) 279.276275634766 > (4444) > (4444) 56 > (4444) D > (4444) 7 > (4444) MyriaScreenII > (4444) http://myriascreen.com/ > (4444) c1(c(c(=O)sc([nH]1)=O)C(/C=C\c1n(ncc1)C)=O)O > (4444) 5-[(2E)-3-(1-methylpyrazol-5-yl)prop-2-enoyl]-4-hydroxy-3H-1,3-thiazine-2,6-di one > (4444) 7 > (4444) 4 > (4444) 4 > (4444) -2.58899903297424 > (4444) -1.22912752628326 > (4444) 4 > (4444) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.6000 -0.2800 0.0000 C 0 0 0 0 0 0 -2.9100 0.6700 0.0000 C 0 0 0 0 0 0 -3.9100 0.6700 0.0000 C 0 0 0 0 0 0 -4.2200 -0.2800 0.0000 C 0 0 0 0 0 0 -3.4100 -0.8700 0.0000 O 0 0 0 0 0 0 -1.7300 -0.7800 0.0000 C 0 0 0 0 0 0 -0.8800 -0.2700 0.0000 N 0 0 0 0 0 0 0.0000 -0.7600 0.0000 C 0 0 0 0 0 0 0.8700 -0.2300 0.0000 C 0 0 0 0 0 0 1.1800 0.7200 0.0000 C 0 0 0 0 0 0 2.1800 0.7200 0.0000 C 0 0 0 0 0 0 2.4900 -0.2300 0.0000 C 0 0 0 0 0 0 3.3500 -0.7300 0.0000 C 0 0 0 0 0 0 4.2200 -0.2300 0.0000 O 0 0 0 0 0 0 3.3500 -1.7300 0.0000 O 0 0 0 0 0 0 1.6800 -0.8200 0.0000 O 0 0 0 0 0 0 -0.8800 0.7300 0.0000 S 0 0 0 0 0 0 -0.8800 1.7300 0.0000 C 0 0 0 0 0 0 0.1200 0.7300 0.0000 O 0 0 0 0 0 0 -1.8700 0.7300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 6 7 1 0 7 8 1 0 7 17 1 0 8 9 1 0 9 10 2 0 9 16 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 16 1 0 13 14 1 0 13 15 2 0 17 18 1 0 17 19 2 0 17 20 2 0 M END > (4445) ST093676 > (4445) C12H13NO6S > (4445) 299.304351806641 > (4445) > (4445) 56 > (4445) E > (4445) 7 > (4445) MyriaScreenII > (4445) http://myriascreen.com/ > (4445) c1(ccco1)CN(Cc1ccc(o1)C(O)=O)S(=O)(C)=O > (4445) 5-{[(2-furylmethyl)(methylsulfonyl)amino]methyl}furan-2-carboxylic acid > (4445) 7 > (4445) 4 > (4445) 6 > (4445) -3.41668081283569 > (4445) 1.22312307357788 > (4445) 6 > (4445) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.4300 -0.8900 0.0000 C 0 0 0 0 0 0 -0.4300 -0.3900 0.0000 C 0 0 0 0 0 0 -1.3000 -0.8900 0.0000 C 0 0 0 0 0 0 -2.1600 -0.3900 0.0000 C 0 0 0 0 0 0 -2.1600 0.6100 0.0000 C 0 0 0 0 0 0 -1.3000 1.1100 0.0000 C 0 0 0 0 0 0 -0.4300 0.6100 0.0000 C 0 0 0 0 0 0 -3.0300 -0.8900 0.0000 C 0 0 0 0 0 0 -3.0300 -1.8900 0.0000 O 0 0 0 0 0 0 -3.8900 -0.3900 0.0000 O 0 0 0 0 0 0 1.3500 -0.4000 0.0000 N 0 0 0 0 0 0 2.3100 -0.7100 0.0000 C 0 0 0 0 0 0 2.6200 -1.5800 0.0000 C 0 0 0 0 0 0 2.8900 0.1000 0.0000 C 0 0 0 0 0 0 2.3000 0.9100 0.0000 C 0 0 0 0 0 0 2.6000 1.8900 0.0000 C 0 0 0 0 0 0 1.3500 0.6000 0.0000 N 0 0 0 0 0 0 3.8900 0.1000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 8 10 2 0 11 12 1 0 11 17 1 0 12 13 1 0 12 14 2 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 2 0 M END > (4446) ST093680 > (4446) C13H15N3O2 > (4446) 245.281112670898 > (4446) HCl > (4446) 56 > (4446) F > (4446) 7 > (4446) MyriaScreenII > (4446) http://myriascreen.com/ > (4446) C(c1cc(ccc1)C(O)=O)n1nc(c(c1C)N)C > (4446) 3-[(4-amino-3,5-dimethylpyrazolyl)methyl]benzoic acid > (4446) 5 > (4446) 4 > (4446) 4 > (4446) -3.90514349937439 > (4446) 3.50611662864685 > (4446) 2 > (4446) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 4.0800 -2.4900 0.0000 C 0 0 0 0 0 0 4.3500 -1.5600 0.0000 C 0 0 0 0 0 0 3.5900 -0.9900 0.0000 S 0 0 0 0 0 0 2.7600 -1.5500 0.0000 C 0 0 0 0 0 0 3.1100 -2.4900 0.0000 C 0 0 0 0 0 0 1.8800 -1.0900 0.0000 C 0 0 0 0 0 0 1.8800 -0.0800 0.0000 C 0 0 0 0 0 0 1.0100 0.4100 0.0000 C 0 0 0 0 0 0 1.0100 1.4300 0.0000 C 0 0 0 0 0 0 -0.0700 1.4200 0.0000 F 0 0 0 0 0 0 2.0300 1.4300 0.0000 F 0 0 0 0 0 0 1.0100 2.4900 0.0000 F 0 0 0 0 0 0 0.1600 -0.0800 0.0000 N 0 0 0 0 0 0 0.1600 -1.0900 0.0000 C 0 0 0 0 0 0 -0.7900 -1.4000 0.0000 N 0 0 0 0 0 0 -1.3700 -0.6000 0.0000 C 0 0 0 0 0 0 -2.3700 -0.6000 0.0000 C 0 0 0 0 0 0 -2.8600 -1.4500 0.0000 C 0 0 0 0 0 0 -3.8500 -1.4500 0.0000 C 0 0 0 0 0 0 -4.3500 -2.3100 0.0000 O 0 0 0 0 0 0 -4.3500 -0.6000 0.0000 O 0 0 0 0 0 0 -0.7900 0.2200 0.0000 N 0 0 0 0 0 0 1.0100 -1.5900 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 23 2 0 7 8 2 0 8 9 1 0 8 13 1 0 9 10 1 0 9 11 1 0 9 12 1 0 13 14 1 0 13 22 1 0 14 15 2 0 14 23 1 0 15 16 1 0 16 17 1 0 16 22 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 2 0 M END > (4447) ST093681 > (4447) C13H9F3N4O2S > (4447) 342.301422119141 > (4447) > (4447) 56 > (4447) G > (4447) 7 > (4447) MyriaScreenII > (4447) http://myriascreen.com/ > (4447) c1cc(c2nc3n(c(c2)C(F)(F)F)nc(CCC(O)=O)n3)sc1 > (4447) 3-[5-(2-thienyl)-7-(trifluoromethyl)-8-hydro-1,2,4-triazolo[1,5-a]pyrimidin-2- yl]propanoic acid > (4447) 6 > (4447) 4 > (4447) 5 > (4447) -3.78435635566711 > (4447) 2.02923345565796 > (4447) 2 > (4447) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 1.4300 1.5000 0.0000 C 0 0 0 0 0 0 2.2800 1.9900 0.0000 C 0 0 0 0 0 0 3.1300 1.5000 0.0000 C 0 0 0 0 0 0 3.1300 0.5000 0.0000 C 0 0 0 0 0 0 2.2800 0.0000 0.0000 C 0 0 0 0 0 0 2.2800 -0.9800 0.0000 C 0 0 0 0 0 0 3.1400 -1.4900 0.0000 C 0 0 0 0 0 0 3.1400 -2.4900 0.0000 C 0 0 0 0 0 0 2.2800 -2.9700 0.0000 N 0 0 0 0 0 0 1.4200 -2.4900 0.0000 C 0 0 0 0 0 0 0.4700 -2.7900 0.0000 N 0 0 0 0 0 0 -0.0900 -1.9900 0.0000 C 0 0 0 0 0 0 -1.0800 -1.9900 0.0000 C 0 0 0 0 0 0 -1.5800 -1.0800 0.0000 C 0 0 0 0 0 0 -2.6200 -1.0800 0.0000 C 0 0 0 0 0 0 -3.1400 -1.9800 0.0000 O 0 0 0 0 0 0 -3.1400 -0.1700 0.0000 O 0 0 0 0 0 0 0.4700 -1.1900 0.0000 N 0 0 0 0 0 0 1.4200 -1.4900 0.0000 N 0 0 0 0 0 0 1.4300 0.5000 0.0000 C 0 0 0 0 0 0 2.2800 2.9700 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 20 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 20 2 0 6 7 2 0 6 19 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 19 1 0 11 12 1 0 12 13 1 0 12 18 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 18 19 1 0 M END > (4448) ST093682 > (4448) C14H11FN4O2 > (4448) 286.265502929688 > (4448) > (4448) 56 > (4448) H > (4448) 7 > (4448) MyriaScreenII > (4448) http://myriascreen.com/ > (4448) c1cc(c2n3nc(CCC(O)=O)nc3ncc2)ccc1F > (4448) 3-[7-(4-fluorophenyl)-8-hydro-1,2,4-triazolo[1,5-a]pyrimidin-2-yl]propanoic ac id > (4448) 6 > (4448) 4 > (4448) 4 > (4448) -3.70677638053894 > (4448) 1.94055116176605 > (4448) 2 > (4448) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 3.1100 -2.7100 0.0000 C 0 0 0 0 0 0 3.9900 -2.2200 0.0000 C 0 0 0 0 0 0 3.9900 -1.2200 0.0000 C 0 0 0 0 0 0 3.1100 -0.7100 0.0000 C 0 0 0 0 0 0 2.2600 -1.2200 0.0000 C 0 0 0 0 0 0 1.3400 -0.7200 0.0000 C 0 0 0 0 0 0 1.3400 0.2800 0.0000 C 0 0 0 0 0 0 0.4600 0.7600 0.0000 C 0 0 0 0 0 0 0.4600 1.7600 0.0000 C 0 0 0 0 0 0 0.4600 2.7200 0.0000 F 0 0 0 0 0 0 1.4900 1.7600 0.0000 F 0 0 0 0 0 0 -0.5800 1.7600 0.0000 F 0 0 0 0 0 0 -0.3900 0.2800 0.0000 N 0 0 0 0 0 0 -0.3900 -0.7200 0.0000 C 0 0 0 0 0 0 -1.3300 -1.0300 0.0000 N 0 0 0 0 0 0 -1.9100 -0.2200 0.0000 C 0 0 0 0 0 0 -2.9100 -0.2200 0.0000 C 0 0 0 0 0 0 -3.3600 0.6600 0.0000 C 0 0 0 0 0 0 -4.3500 0.6600 0.0000 C 0 0 0 0 0 0 -4.8500 -0.2000 0.0000 O 0 0 0 0 0 0 -4.8500 1.5200 0.0000 O 0 0 0 0 0 0 -1.3300 0.5800 0.0000 N 0 0 0 0 0 0 0.4600 -1.2300 0.0000 N 0 0 0 0 0 0 2.2600 -2.2200 0.0000 C 0 0 0 0 0 0 4.8500 -2.7200 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 24 2 0 2 3 2 0 2 25 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 24 1 0 6 7 1 0 6 23 2 0 7 8 2 0 8 9 1 0 8 13 1 0 9 10 1 0 9 11 1 0 9 12 1 0 13 14 1 0 13 22 1 0 14 15 2 0 14 23 1 0 15 16 1 0 16 17 1 0 16 22 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 2 0 M END > (4449) ST093683 > (4449) C15H10F4N4O2 > (4449) 354.263763427734 > (4449) > (4449) 56 > (4449) A > (4449) 8 > (4449) MyriaScreenII > (4449) http://myriascreen.com/ > (4449) c1cc(c2cc(n3c(nc(n3)CCC(O)=O)n2)C(F)(F)F)ccc1F > (4449) 3-[5-(4-fluorophenyl)-7-(trifluoromethyl)-8-hydro-1,2,4-triazolo[1,5-a]pyrimid in-2-yl]propanoic acid > (4449) 6 > (4449) 4 > (4449) 4 > (4449) -3.940505027771 > (4449) 2.39308261871338 > (4449) 2 > (4449) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 0.8800 0.0200 0.0000 C 0 0 0 0 0 0 0.8800 -0.9900 0.0000 C 0 0 0 0 0 0 0.0100 -1.4800 0.0000 C 0 0 0 0 0 0 -0.8600 -0.9900 0.0000 C 0 0 0 0 0 0 -0.8600 0.0200 0.0000 C 0 0 0 0 0 0 0.0100 0.5400 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 O 0 0 0 0 0 0 -2.5600 -0.0200 0.0000 C 0 0 0 0 0 0 -1.7100 -1.4900 0.0000 O 0 0 0 0 0 0 -2.6200 -1.0300 0.0000 C 0 0 0 0 0 0 1.7300 -1.4900 0.0000 O 0 0 0 0 0 0 1.7500 0.5000 0.0000 C 0 0 0 0 0 0 2.5900 -0.0100 0.0000 O 0 0 0 0 0 0 1.7700 1.5100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 9 10 1 0 12 13 2 0 12 14 1 0 M END > (4450) ST093687 > (4450) C10H12O4 > (4450) 196.202880859375 > (4450) > (4450) 56 > (4450) B > (4450) 8 > (4450) MyriaScreenII > (4450) http://myriascreen.com/ > (4450) c1(c(cc(OC)c(c1)OC)O)C(=O)C > (4450) 1-acetyl-2-hydroxy-4,5-dimethoxybenzene > (4450) 4 > (4450) 4 > (4450) 4 > (4450) -3.08859753608704 > (4450) 1.30945289134979 > (4450) 4 > (4450) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 1 0 0 0 0 0999 V2000 -0.8400 -0.1300 0.0000 N 0 0 0 0 0 0 0.0400 0.3800 0.0000 C 0 0 0 0 0 0 0.0400 1.3900 0.0000 C 0 0 1 0 0 0 0.6000 1.0600 0.0000 H 0 0 0 0 0 0 -0.8400 1.9000 0.0000 N 0 0 0 0 0 0 -1.7000 1.3900 0.0000 C 0 0 0 0 0 0 -1.7000 0.3800 0.0000 C 0 0 0 0 0 0 -2.4700 -0.0800 0.0000 C 0 0 0 0 0 0 -2.4700 -1.4000 0.0000 C 0 0 0 0 0 0 -1.6100 -1.9000 0.0000 O 0 0 0 0 0 0 -3.3100 -1.9000 0.0000 O 0 0 0 0 0 0 -2.5400 1.8800 0.0000 O 0 0 0 0 0 0 0.8100 1.8300 0.0000 C 0 0 0 0 0 0 1.5800 1.3900 0.0000 C 0 0 0 0 0 0 2.4400 1.9000 0.0000 C 0 0 0 0 0 0 3.3100 1.3900 0.0000 C 0 0 0 0 0 0 3.3100 0.3800 0.0000 C 0 0 0 0 0 0 2.4400 -0.1300 0.0000 C 0 0 0 0 0 0 1.5800 0.3800 0.0000 C 0 0 0 0 0 0 0.8800 -0.1100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 3 2 1 0 2 20 2 0 3 4 1 6 3 5 1 0 3 13 1 0 5 6 1 0 6 7 1 0 6 12 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (4451) ST093699 > (4451) C13H14N2O4 > (4451) 262.265228271484 > (4451) > (4451) 56 > (4451) C > (4451) 8 > (4451) MyriaScreenII > (4451) http://myriascreen.com/ > (4451) N1C([C@H](Cc2ccccc2)NC(C1CC(=O)O)=O)=O > (4451) 2-[(2S,5S)-3,6-dioxo-5-benzyl-1,4-diazaperhydroin-2-yl]acetic acid > (4451) 6 > (4451) 4 > (4451) 2 > (4451) -3.14893054962158 > (4451) 1.07524001598358 > (4451) 4 > (4451) 3 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -1.2400 -0.0700 0.0000 C 0 0 0 0 0 0 -0.3800 -0.5700 0.0000 C 0 0 0 0 0 0 0.4300 0.0200 0.0000 C 0 0 0 0 0 0 0.4300 1.0200 0.0000 C 0 0 0 0 0 0 -0.4300 1.5200 0.0000 O 0 0 0 0 0 0 1.3000 1.5200 0.0000 O 0 0 0 0 0 0 1.2400 -0.5700 0.0000 C 0 0 0 0 0 0 2.1100 -0.0700 0.0000 C 0 0 0 0 0 0 0.9300 -1.5200 0.0000 N 0 0 0 0 0 0 -0.0700 -1.5200 0.0000 O 0 0 0 0 0 0 -0.7400 0.8000 0.0000 F 0 0 0 0 0 0 -2.1100 0.4300 0.0000 F 0 0 0 0 0 0 -1.7400 -0.9300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 2 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 1 0 7 9 2 0 9 10 1 0 M END > (4452) ST094200 > (4452) C6H4F3NO3 > (4452) 195.097915649414 > (4452) FREE > (4452) 56 > (4452) D > (4452) 8 > (4452) MyriaScreenII > (4452) http://myriascreen.com/ > (4452) C(F)(F)(F)c1onc(c1C(O)=O)C > (4452) 3-methyl-5-(trifluoromethyl)isoxazole-4-carboxylic acid > (4452) 4 > (4452) 4 > (4452) 2 > (4452) -2.57799196243286 > (4452) 0.763236701488495 > (4452) 3 > (4452) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -0.0100 1.0000 0.0000 N 0 0 0 0 0 0 -0.8800 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -0.8800 -0.5000 0.0000 N 0 0 0 0 0 0 -0.0100 0.0000 0.0000 C 0 0 0 0 0 0 -0.0100 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5100 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5100 0.0000 C 0 0 0 0 0 0 0.0000 -3.0100 0.0000 C 0 0 0 0 0 0 0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.9900 0.0000 C 0 0 0 0 0 0 0.0000 -4.0100 0.0000 O 0 0 0 0 0 0 -1.7500 -3.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4700 0.0000 0.0000 C 0 0 0 0 0 0 -3.4700 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 C 0 0 0 0 0 0 -0.8800 2.4900 0.0000 O 0 0 0 0 0 0 0.8600 1.5000 0.0000 C 0 0 0 0 0 0 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 3.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 2.5800 1.4800 0.0000 C 0 0 0 0 0 0 1.7300 0.9900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 1 0 2 3 1 0 2 20 2 0 3 4 2 0 3 19 1 0 4 5 1 0 4 16 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 14 1 0 11 12 2 0 11 13 1 0 16 17 2 0 17 18 1 0 18 19 2 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 M END > (4453) ST094633 > (4453) C22H20N2O2 > (4453) 344.4130859375 > (4453) > (4453) 56 > (4453) E > (4453) 8 > (4453) MyriaScreenII > (4453) http://myriascreen.com/ > (4453) N1(C(c2ccccc2NC1c1cc(C)c(c(c1)C)O)=O)c1ccccc1 > (4453) 2-(4-hydroxy-3,5-dimethylphenyl)-3-phenyl-1,2,3-trihydroquinazolin-4-one > (4453) 4 > (4453) 4 > (4453) 1 > (4453) -4.89813184738159 > (4453) 4.45927000045776 > (4453) 2 > (4453) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 -0.0600 -3.7000 0.0000 C 0 0 0 0 0 0 -0.0600 -2.6800 0.0000 C 0 0 0 0 0 0 0.8200 -2.1800 0.0000 C 0 0 0 0 0 0 1.7000 -2.6800 0.0000 C 0 0 0 0 0 0 1.7000 -3.7700 0.0000 C 0 0 0 0 0 0 0.5400 -4.1100 0.0000 C 0 0 0 0 0 0 2.2900 -4.4400 0.0000 C 0 0 0 0 0 0 1.3300 -4.1700 0.0000 C 0 0 0 0 0 0 0.5100 -4.4400 0.0000 C 0 0 0 0 0 0 1.3300 -3.0600 0.0000 C 0 0 0 0 0 0 0.8200 -1.1600 0.0000 C 0 0 0 0 0 0 -0.0600 -0.6500 0.0000 N 0 0 0 0 0 0 -0.0600 0.3700 0.0000 C 0 0 0 0 0 0 0.8300 0.8700 0.0000 C 0 0 0 0 0 0 0.6100 1.8500 0.0000 N 0 0 0 0 0 0 1.1100 2.7100 0.0000 C 0 0 0 0 0 0 2.1100 2.7100 0.0000 C 0 0 0 0 0 0 2.6100 3.5800 0.0000 C 0 0 0 0 0 0 2.1100 4.4400 0.0000 C 0 0 0 0 0 0 1.1100 4.4500 0.0000 C 0 0 0 0 0 0 0.6100 3.5800 0.0000 C 0 0 0 0 0 0 -0.3800 1.9500 0.0000 N 0 0 0 0 0 0 -0.7900 1.0400 0.0000 C 0 0 0 0 0 0 -1.7900 1.0400 0.0000 C 0 0 0 0 0 0 -0.8800 2.8200 0.0000 C 0 0 0 0 0 0 1.7100 0.3700 0.0000 O 0 0 0 0 0 0 1.7000 -0.6500 0.0000 O 0 0 0 0 0 0 -1.0700 -3.7000 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 1 0 1 28 1 0 2 3 1 0 3 4 1 0 3 10 1 0 3 11 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 11 27 2 0 12 13 1 0 13 14 1 0 13 23 2 0 14 15 1 0 14 26 2 0 15 16 1 0 15 22 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 1 0 22 25 1 0 23 24 1 0 M END > (4454) ST094635 > (4454) C22H26BrN3O2 > (4454) 444.371459960938 > (4454) > (4454) 56 > (4454) F > (4454) 8 > (4454) MyriaScreenII > (4454) http://myriascreen.com/ > (4454) C12(CC3(CC(CC(C3)C2)C1)C(=O)Nc1c(n(n(c1C)C)c1ccccc1)=O)Br > (4454) N-(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))(3-bromoadamantanyl)carboxami de > (4454) 5 > (4454) 3 > (4454) 1 > (4454) -5.7213306427002 > (4454) 6.40179252624512 > (4454) 2 > (4454) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 -0.7600 2.4000 0.0000 C 0 0 0 0 0 0 -1.0700 1.4600 0.0000 S 0 0 0 0 0 0 -0.4200 0.7000 0.0000 N 0 0 0 0 0 0 -0.7300 -0.2400 0.0000 C 0 0 0 0 0 0 -1.7000 -0.4100 0.0000 C 0 0 0 0 0 0 -2.3500 0.3500 0.0000 C 0 0 0 0 0 0 -3.3500 0.1700 0.0000 C 0 0 0 0 0 0 -3.6900 -0.7700 0.0000 C 0 0 0 0 0 0 -3.0200 -1.5300 0.0000 C 0 0 0 0 0 0 -2.0400 -1.3500 0.0000 C 0 0 0 0 0 0 -2.0500 1.2600 0.0000 O 0 0 0 0 0 0 -0.1300 3.1400 0.0000 C 0 0 0 0 0 0 -0.2200 4.3200 0.0000 C 0 0 0 0 0 0 -1.0900 4.7300 0.0000 C 0 0 0 0 0 0 -1.7300 3.7400 0.0000 C 0 0 0 0 0 0 -1.6600 2.7900 0.0000 C 0 0 0 0 0 0 -0.9100 4.2700 0.0000 C 0 0 0 0 0 0 -0.0300 3.8600 0.0000 C 0 0 0 0 0 0 0.0400 2.9400 0.0000 C 0 0 0 0 0 0 0.7600 4.4000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 16 1 0 1 19 1 0 2 3 1 0 2 11 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 13 14 1 0 13 20 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 M END > (4455) ST094642 > (4455) C17H23NOS > (4455) 289.441772460938 > (4455) > (4455) 56 > (4455) G > (4455) 8 > (4455) MyriaScreenII > (4455) http://myriascreen.com/ > (4455) C12(S(NCc3ccccc3)=O)CC3CC(C2)CC(C1)C3 > (4455) (adamantanylsulfinyl)benzylamine > (4455) 2 > (4455) 3 > (4455) 1 > (4455) -5.42211723327637 > (4455) 7.00878858566284 > (4455) 1 > (4455) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.1900 1.3700 0.0000 C 0 0 0 0 0 0 -2.1400 1.6800 0.0000 N 0 0 0 0 0 0 -2.1400 2.6800 0.0000 C 0 0 0 0 0 0 -1.1900 2.9900 0.0000 C 0 0 0 0 0 0 -0.6000 2.1900 0.0000 O 0 0 0 0 0 0 -0.9700 3.9700 0.0000 C 0 0 0 0 0 0 -1.7200 4.6400 0.0000 C 0 0 0 0 0 0 -2.6700 4.3300 0.0000 C 0 0 0 0 0 0 -2.8800 3.3500 0.0000 C 0 0 0 0 0 0 -1.5100 5.6200 0.0000 Cl 0 0 0 0 0 0 -0.8800 0.4300 0.0000 S 0 0 0 0 0 0 0.1000 0.2200 0.0000 C 0 0 0 0 0 0 0.4100 -0.7400 0.0000 C 0 0 0 0 0 0 1.3600 -1.0500 0.0000 N 0 0 0 0 0 0 1.3600 -2.0400 0.0000 C 0 0 0 0 0 0 0.4100 -2.3500 0.0000 S 0 0 0 0 0 0 -0.1800 -1.5400 0.0000 C 0 0 0 0 0 0 2.1700 -2.6400 0.0000 N 0 0 0 0 0 0 2.0600 -3.6300 0.0000 C 0 0 0 0 0 0 1.1500 -4.0400 0.0000 C 0 0 0 0 0 0 1.0500 -5.0300 0.0000 C 0 0 0 0 0 0 1.8600 -5.6200 0.0000 C 0 0 0 0 0 0 2.7700 -5.2100 0.0000 C 0 0 0 0 0 0 2.8800 -4.2200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 3 4 1 0 3 9 2 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (4456) ST094645 > (4456) C17H12ClN3OS2 > (4456) 373.886596679688 > (4456) > (4456) 56 > (4456) H > (4456) 8 > (4456) MyriaScreenII > (4456) http://myriascreen.com/ > (4456) c1(nc2ccc(cc2o1)Cl)SCc1nc(Nc2ccccc2)sc1 > (4456) {4-[(6-chlorobenzoxazol-2-ylthio)methyl](1,3-thiazol-2-yl)}phenylamine > (4456) 4 > (4456) 4 > (4456) 3 > (4456) -4.99162530899048 > (4456) 4.64800500869751 > (4456) 1 > (4456) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.9000 1.0000 0.0000 C 0 0 0 0 0 0 -1.7600 1.5000 0.0000 C 0 0 0 0 0 0 -1.7600 2.5000 0.0000 C 0 0 0 0 0 0 -0.9000 3.0000 0.0000 C 0 0 0 0 0 0 -0.0300 2.5000 0.0000 C 0 0 0 0 0 0 -0.0300 1.5000 0.0000 C 0 0 0 0 0 0 -2.7100 2.8100 0.0000 N 0 0 0 0 0 0 -3.3000 2.0000 0.0000 C 0 0 0 0 0 0 -4.3000 2.0000 0.0000 C 0 0 0 0 0 0 -2.7100 1.1900 0.0000 S 0 0 0 0 0 0 -0.9000 0.0000 0.0000 S 0 0 0 0 0 0 0.1000 0.0000 0.0000 O 0 0 0 0 0 0 -0.9000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.0300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.0300 -2.5000 0.0000 C 0 0 0 0 0 0 0.8400 -3.0000 0.0000 C 0 0 0 0 0 0 1.7000 -2.5000 0.0000 C 0 0 0 0 0 0 1.7000 -1.5000 0.0000 C 0 0 0 0 0 0 0.8400 -1.0000 0.0000 C 0 0 0 0 0 0 2.5700 -3.0000 0.0000 S 0 0 0 0 0 0 3.4300 -2.5000 0.0000 C 0 0 0 0 0 0 4.3000 -3.0000 0.0000 C 0 0 0 0 0 0 -1.9000 0.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 11 1 0 2 3 2 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 2 0 8 9 1 0 8 10 1 0 11 12 2 0 11 13 1 0 11 23 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 21 22 1 0 M END > (4457) ST094647 > (4457) C16H16N2O2S3 > (4457) 364.513305664063 > (4457) > (4457) 56 > (4457) A > (4457) 9 > (4457) MyriaScreenII > (4457) http://myriascreen.com/ > (4457) c1(c2c(ccc1)nc(s2)C)S(=O)(Nc1ccc(cc1)SCC)=O > (4457) (4-ethylthiophenyl)[(2-methylbenzothiazol-7-yl)sulfonyl]amine > (4457) 4 > (4457) 4 > (4457) 2 > (4457) -5.07452774047852 > (4457) 4.88044738769531 > (4457) 2 > (4457) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -2.6800 4.2700 0.0000 C 0 0 0 0 0 0 -2.0100 5.0100 0.0000 C 0 0 0 0 0 0 -1.0400 4.8000 0.0000 C 0 0 0 0 0 0 -0.7300 3.8500 0.0000 C 0 0 0 0 0 0 -1.4000 3.1100 0.0000 C 0 0 0 0 0 0 -2.3700 3.3200 0.0000 C 0 0 0 0 0 0 0.2500 3.6400 0.0000 N 0 0 0 0 0 0 0.6600 2.7300 0.0000 C 0 0 0 0 0 0 0.1600 1.8600 0.0000 O 0 0 0 0 0 0 1.6500 2.8400 0.0000 N 0 0 0 0 0 0 2.3200 2.0900 0.0000 C 0 0 0 0 0 0 2.0100 1.1400 0.0000 N 0 0 0 0 0 0 1.0300 0.9300 0.0000 C 0 0 0 0 0 0 0.7300 -0.0200 0.0000 C 0 0 0 0 0 0 1.4000 -0.7600 0.0000 N 0 0 0 0 0 0 1.0900 -1.7100 0.0000 C 0 0 0 0 0 0 1.7600 -2.4600 0.0000 C 0 0 0 0 0 0 1.4500 -3.4100 0.0000 C 0 0 0 0 0 0 0.4700 -3.6100 0.0000 C 0 0 0 0 0 0 -0.2000 -2.8700 0.0000 C 0 0 0 0 0 0 0.1100 -1.9200 0.0000 C 0 0 0 0 0 0 0.1600 -4.5700 0.0000 O 0 0 0 0 0 0 0.8300 -5.3100 0.0000 C 0 0 0 0 0 0 2.3700 -0.5500 0.0000 C 0 0 0 0 0 0 2.6800 0.4000 0.0000 C 0 0 0 0 0 0 1.8600 3.8100 0.0000 N 0 0 0 0 0 0 1.0000 4.3100 0.0000 C 0 0 0 0 0 0 0.8900 5.3100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 27 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 26 1 0 11 12 1 0 12 13 1 0 12 25 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 24 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 24 25 1 0 26 27 1 0 27 28 2 0 M END > (4458) ST094651 > (4458) C20H23N5O3 > (4458) 381.434509277344 > (4458) > (4458) 56 > (4458) B > (4458) 9 > (4458) MyriaScreenII > (4458) http://myriascreen.com/ > (4458) c1ccc(n2c(n([nH]c2=O)CN2CCN(CC2)c2ccc(cc2)OC)=O)cc1 > (4458) 1-{[4-(4-methoxyphenyl)piperazinyl]methyl}-4-phenyl-1,2,4-triazolidine-3,5-dio ne > (4458) 8 > (4458) 4 > (4458) 1 > (4458) -4.27439451217651 > (4458) 1.82307708263397 > (4458) 3 > (4458) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.5500 1.0200 0.0000 C 0 0 0 0 0 0 -0.3200 1.5200 0.0000 C 0 0 0 0 0 0 -0.3200 2.5200 0.0000 C 0 0 0 0 0 0 0.5500 3.0200 0.0000 C 0 0 0 0 0 0 1.4100 2.5200 0.0000 C 0 0 0 0 0 0 1.4100 1.5200 0.0000 C 0 0 0 0 0 0 2.1600 0.8500 0.0000 N 0 0 0 0 0 0 1.7500 -0.0600 0.0000 C 0 0 0 0 0 0 2.2500 -0.9300 0.0000 N 0 0 0 0 0 0 1.7500 -1.7900 0.0000 C 0 0 0 0 0 0 0.7500 -1.7900 0.0000 C 0 0 0 0 0 0 0.2500 -0.9200 0.0000 C 0 0 0 0 0 0 -0.7500 -0.9200 0.0000 C 0 0 0 0 0 0 -1.2500 -1.7900 0.0000 C 0 0 0 0 0 0 -0.7500 -2.6600 0.0000 C 0 0 0 0 0 0 0.2500 -2.6600 0.0000 C 0 0 0 0 0 0 0.7500 -3.5200 0.0000 Cl 0 0 0 0 0 0 -2.2500 -1.7900 0.0000 F 0 0 0 0 0 0 -1.2500 -0.0600 0.0000 F 0 0 0 0 0 0 2.2500 -2.6600 0.0000 O 0 0 0 0 0 0 0.7600 0.0500 0.0000 S 0 0 0 0 0 0 -0.3200 3.5200 0.0000 C 0 0 0 0 0 0 1.4100 3.5200 0.0000 C 0 0 0 0 0 0 -1.1800 1.0200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 21 1 0 2 3 1 0 2 24 2 0 3 4 1 0 4 5 1 0 4 22 1 0 4 23 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 21 1 0 9 10 1 0 10 11 1 0 10 20 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 19 1 0 14 15 1 0 14 18 1 0 15 16 2 0 16 17 1 0 M END > (4459) ST094658 > (4459) C16H13ClF2N2O2S > (4459) 370.807006835938 > (4459) > (4459) 56 > (4459) C > (4459) 9 > (4459) MyriaScreenII > (4459) http://myriascreen.com/ > (4459) c12C(CC(Cc1nc(s2)NC(=O)c1c(cc(c(c1)F)F)Cl)(C)C)=O > (4459) N-(5,5-dimethyl-7-oxo(4,5,6-trihydrobenzothiazol-2-yl))(2-chloro-4,5-difluorop henyl)carboxamide > (4459) 4 > (4459) 4 > (4459) 1 > (4459) -4.45183372497559 > (4459) 3.5236337184906 > (4459) 2 > (4459) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.5700 0.0000 C 0 0 0 0 0 0 -1.3000 -0.0700 0.0000 C 0 0 0 0 0 0 -1.3000 0.9300 0.0000 C 0 0 0 0 0 0 -0.4300 1.4300 0.0000 C 0 0 0 0 0 0 0.4300 0.9300 0.0000 C 0 0 0 0 0 0 0.4300 -0.0700 0.0000 C 0 0 0 0 0 0 1.3000 -0.5700 0.0000 S 0 0 0 0 0 0 0.8000 -1.4300 0.0000 O 0 0 0 0 0 0 2.1700 -1.0700 0.0000 N 0 0 0 0 0 0 1.8000 0.3000 0.0000 O 0 0 0 0 0 0 1.3000 1.4300 0.0000 O 0 0 0 0 0 0 2.1600 0.9300 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5700 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 13 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 11 1 0 6 7 1 0 7 8 2 0 7 9 1 0 7 10 2 0 11 12 1 0 M END > (4460) ST094659 > (4460) C7H8FNO3S > (4460) 205.209869384766 > (4460) > (4460) 56 > (4460) D > (4460) 9 > (4460) MyriaScreenII > (4460) http://myriascreen.com/ > (4460) c1c(ccc(c1S(=O)(N)=O)OC)F > (4460) 5-fluoro-2-methoxybenzenesulfonamide > (4460) 4 > (4460) 4 > (4460) 2 > (4460) -2.79585027694702 > (4460) 0.636978447437286 > (4460) 3 > (4460) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 3.6400 -1.3800 0.0000 C 0 0 0 0 0 0 2.7900 -0.8900 0.0000 C 0 0 0 0 0 0 1.9500 -1.3800 0.0000 C 0 0 0 0 0 0 1.9500 -2.3500 0.0000 C 0 0 0 0 0 0 2.7900 -2.8400 0.0000 C 0 0 0 0 0 0 3.6400 -2.3500 0.0000 C 0 0 0 0 0 0 1.1000 -2.8400 0.0000 N 0 0 0 0 0 0 0.2600 -2.3500 0.0000 C 0 0 0 0 0 0 0.2600 -1.3800 0.0000 C 0 0 0 0 0 0 -0.7100 -1.3800 0.0000 C 0 0 0 0 0 0 -1.2000 -0.5300 0.0000 C 0 0 0 0 0 0 -2.1800 -0.5300 0.0000 C 0 0 0 0 0 0 -2.6600 0.3100 0.0000 C 0 0 0 0 0 0 -3.6400 0.3100 0.0000 C 0 0 0 0 0 0 -4.1300 -0.5300 0.0000 C 0 0 0 0 0 0 -3.6400 -1.3800 0.0000 C 0 0 0 0 0 0 -2.6600 -1.3800 0.0000 C 0 0 0 0 0 0 -4.1300 1.1500 0.0000 N 0 0 0 0 0 0 -3.6400 2.0000 0.0000 S 0 0 0 0 0 0 -3.1500 2.8400 0.0000 C 0 0 0 0 0 0 -4.4800 2.4800 0.0000 O 0 0 0 0 0 0 -2.7900 1.5100 0.0000 O 0 0 0 0 0 0 -0.7100 0.3100 0.0000 O 0 0 0 0 0 0 0.2600 -0.4000 0.0000 O 0 0 0 0 0 0 -0.5800 -2.8400 0.0000 O 0 0 0 0 0 0 4.4800 -0.8900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 25 2 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 23 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 18 19 1 0 19 20 1 0 19 21 2 0 19 22 2 0 M END > (4461) ST094660 > (4461) C18H18N2O5S > (4461) 374.417388916016 > (4461) > (4461) 56 > (4461) E > (4461) 9 > (4461) MyriaScreenII > (4461) http://myriascreen.com/ > (4461) c1(cc2c(cc1)NC(C2(O)CC(c1cc(ccc1)NS(=O)(=O)C)=O)=O)C > (4461) 3-hydroxy-5-methyl-3-(2-{3-[(methylsulfonyl)amino]phenyl}-2-oxoethyl)indolin-2 -one > (4461) 7 > (4461) 4 > (4461) 4 > (4461) -3.87471580505371 > (4461) 1.5141007900238 > (4461) 5 > (4461) 3 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -0.1200 0.6300 0.0000 C 0 0 0 0 0 0 -0.9300 1.2000 0.0000 C 0 0 0 0 0 0 -0.6000 2.1500 0.0000 C 0 0 0 0 0 0 0.4100 2.1500 0.0000 C 0 0 0 0 0 0 0.6900 1.2000 0.0000 C 0 0 0 0 0 0 1.0400 1.0800 0.0000 O 0 0 0 0 0 0 0.8900 3.0200 0.0000 C 0 0 0 0 0 0 0.4100 3.8800 0.0000 C 0 0 0 0 0 0 -0.6000 3.8800 0.0000 C 0 0 0 0 0 0 -1.1300 3.0200 0.0000 C 0 0 0 0 0 0 -1.2800 1.0800 0.0000 O 0 0 0 0 0 0 0.6900 0.1100 0.0000 N 0 0 0 0 0 0 1.5900 0.5400 0.0000 C 0 0 0 0 0 0 1.6400 1.5300 0.0000 C 0 0 0 0 0 0 2.5700 1.9700 0.0000 C 0 0 0 0 0 0 3.4000 1.4100 0.0000 C 0 0 0 0 0 0 3.3100 0.4100 0.0000 C 0 0 0 0 0 0 2.3900 -0.0300 0.0000 C 0 0 0 0 0 0 4.2900 1.8400 0.0000 C 0 0 0 0 0 0 2.6600 2.9700 0.0000 O 0 0 0 0 0 0 1.8500 3.5400 0.0000 C 0 0 0 0 0 0 -0.7900 -0.1100 0.0000 C 0 0 0 0 0 0 -0.5000 -1.0400 0.0000 C 0 0 0 0 0 0 -1.1700 -1.7800 0.0000 C 0 0 0 0 0 0 -2.1900 -1.5500 0.0000 C 0 0 0 0 0 0 -2.4700 -0.6100 0.0000 C 0 0 0 0 0 0 -1.7400 0.1300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 1 22 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 15 20 1 0 16 17 2 0 16 19 1 0 17 18 1 0 20 21 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (4462) ST094664 > (4462) C23H19NO3 > (4462) 357.408813476563 > (4462) > (4462) 56 > (4462) F > (4462) 9 > (4462) MyriaScreenII > (4462) http://myriascreen.com/ > (4462) C1(C(c2ccccc2C1=O)=O)(Nc1cc(OC)c(cc1)C)c1ccccc1 > (4462) 2-[(3-methoxy-4-methylphenyl)amino]-2-phenyl-2-hydrocyclopenta[1,2-a]benzene-1 ,3-dione > (4462) 4 > (4462) 4 > (4462) 2 > (4462) -4.87449550628662 > (4462) 4.06279897689819 > (4462) 3 > (4462) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 0.4700 1.0900 0.0000 S 0 0 0 0 0 0 1.3400 0.5900 0.0000 C 0 0 0 0 0 0 2.2000 1.0800 0.0000 C 0 0 0 0 0 0 3.0600 0.5800 0.0000 C 0 0 0 0 0 0 4.0100 0.8800 0.0000 N 0 0 0 0 0 0 4.5900 0.0800 0.0000 C 0 0 0 0 0 0 4.0100 -0.7300 0.0000 O 0 0 0 0 0 0 3.0600 -0.4100 0.0000 C 0 0 0 0 0 0 2.2000 -0.9100 0.0000 C 0 0 0 0 0 0 1.3400 -0.4100 0.0000 C 0 0 0 0 0 0 5.6000 0.0800 0.0000 O 0 0 0 0 0 0 4.2700 1.8600 0.0000 C 0 0 0 0 0 0 -0.4000 1.5900 0.0000 N 0 0 0 0 0 0 -1.2700 1.0800 0.0000 C 0 0 0 0 0 0 -1.2500 0.0900 0.0000 C 0 0 0 0 0 0 -2.1200 -0.4300 0.0000 C 0 0 0 0 0 0 -3.0000 0.0600 0.0000 C 0 0 0 0 0 0 -3.8700 -0.4500 0.0000 N 0 0 0 0 0 0 -3.8500 -1.4400 0.0000 C 0 0 0 0 0 0 -4.7000 -1.9600 0.0000 C 0 0 0 0 0 0 -5.5800 -1.4700 0.0000 O 0 0 0 0 0 0 -5.6000 -0.4700 0.0000 C 0 0 0 0 0 0 -4.7500 0.0400 0.0000 C 0 0 0 0 0 0 -3.0000 1.0600 0.0000 C 0 0 0 0 0 0 -2.1400 1.5700 0.0000 C 0 0 0 0 0 0 -2.3600 -1.4000 0.0000 Cl 0 0 0 0 0 0 -0.0300 0.2300 0.0000 O 0 0 0 0 0 0 0.9700 1.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 27 2 0 1 28 2 0 2 3 1 0 2 10 2 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 12 1 0 6 7 1 0 6 11 2 0 7 8 1 0 8 9 2 0 9 10 1 0 13 14 1 0 14 15 1 0 14 25 2 0 15 16 2 0 16 17 1 0 16 26 1 0 17 18 1 0 17 24 2 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 24 25 1 0 M END > (4463) ST094669 > (4463) C18H18ClN3O5S > (4463) 423.876831054688 > (4463) > (4463) 56 > (4463) G > (4463) 9 > (4463) MyriaScreenII > (4463) http://myriascreen.com/ > (4463) S(c1cc2n(c(=O)oc2cc1)C)(Nc1cc(Cl)c(cc1)N1CCOCC1)(=O)=O > (4463) 5-{[(3-chloro-4-morpholin-4-ylphenyl)amino]sulfonyl}-3-methyl-3-hydrobenzoxazo l-2-one > (4463) 8 > (4463) 4 > (4463) 1 > (4463) -4.58206987380981 > (4463) 2.79252743721008 > (4463) 5 > (4463) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.7600 0.2900 0.0000 S 0 0 0 0 0 0 -0.0500 0.9900 0.0000 C 0 0 0 0 0 0 0.8100 0.4900 0.0000 C 0 0 0 0 0 0 1.6900 1.0000 0.0000 C 0 0 0 0 0 0 1.6900 2.0000 0.0000 C 0 0 0 0 0 0 2.6300 2.3100 0.0000 N 0 0 0 0 0 0 3.2200 1.5000 0.0000 C 0 0 0 0 0 0 2.6300 0.6900 0.0000 O 0 0 0 0 0 0 4.2200 1.5000 0.0000 O 0 0 0 0 0 0 2.9400 3.2600 0.0000 C 0 0 0 0 0 0 0.8100 2.5000 0.0000 C 0 0 0 0 0 0 -0.0500 2.0000 0.0000 C 0 0 0 0 0 0 -0.9100 2.5000 0.0000 Cl 0 0 0 0 0 0 -1.4800 -0.4200 0.0000 N 0 0 0 0 0 0 -2.4400 -0.1600 0.0000 C 0 0 0 0 0 0 -2.5100 0.8400 0.0000 C 0 0 0 0 0 0 -3.3900 1.2800 0.0000 C 0 0 0 0 0 0 -4.2200 0.7200 0.0000 C 0 0 0 0 0 0 -4.1600 -0.2700 0.0000 C 0 0 0 0 0 0 -3.2700 -0.7100 0.0000 C 0 0 0 0 0 0 -3.2100 -1.7100 0.0000 S 0 0 0 0 0 0 -4.0400 -2.2600 0.0000 C 0 0 0 0 0 0 -3.9800 -3.2600 0.0000 C 0 0 0 0 0 0 -3.4400 2.2800 0.0000 Cl 0 0 0 0 0 0 -0.0500 -0.4200 0.0000 O 0 0 0 0 0 0 -1.4800 1.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 25 2 0 1 26 2 0 2 3 1 0 2 12 2 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 11 2 0 6 7 1 0 6 10 1 0 7 8 1 0 7 9 2 0 11 12 1 0 12 13 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 17 24 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (4464) ST094672 > (4464) C16H14Cl2N2O4S2 > (4464) 433.335632324219 > (4464) > (4464) 56 > (4464) H > (4464) 9 > (4464) MyriaScreenII > (4464) http://myriascreen.com/ > (4464) S(c1cc2oc(=O)n(c2cc1Cl)C)(Nc1cc(Cl)ccc1SCC)(=O)=O > (4464) 5-chloro-6-{[(5-chloro-2-ethylthiophenyl)amino]sulfonyl}-3-methyl-3-hydrobenzo xazol-2-one > (4464) 6 > (4464) 4 > (4464) 3 > (4464) -5.08318376541138 > (4464) 4.65817022323608 > (4464) 4 > (4464) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -1.5800 2.5600 0.0000 S 0 0 0 0 0 0 -2.5400 2.3000 0.0000 C 0 0 0 0 0 0 -2.9100 1.3600 0.0000 S 0 0 0 0 0 0 -3.9200 1.4100 0.0000 C 0 0 0 0 0 0 -4.1700 2.3800 0.0000 C 0 0 0 0 0 0 -3.3300 2.9200 0.0000 C 0 0 0 0 0 0 -0.6100 2.8100 0.0000 N 0 0 0 0 0 0 0.2600 2.3000 0.0000 C 0 0 0 0 0 0 1.1200 2.8100 0.0000 C 0 0 0 0 0 0 1.9900 2.3100 0.0000 C 0 0 0 0 0 0 2.9400 2.6200 0.0000 N 0 0 0 0 0 0 3.5200 1.8200 0.0000 C 0 0 0 0 0 0 2.9400 1.0000 0.0000 N 0 0 0 0 0 0 1.9900 1.3100 0.0000 C 0 0 0 0 0 0 1.1200 0.8100 0.0000 C 0 0 0 0 0 0 0.2600 1.3100 0.0000 C 0 0 0 0 0 0 3.2500 0.0500 0.0000 C 0 0 0 0 0 0 2.5700 -0.6900 0.0000 C 0 0 0 0 0 0 2.8900 -1.6400 0.0000 C 0 0 0 0 0 0 2.2200 -2.3700 0.0000 C 0 0 0 0 0 0 2.5300 -3.3200 0.0000 C 0 0 0 0 0 0 3.5000 -3.5300 0.0000 C 0 0 0 0 0 0 4.1700 -2.7800 0.0000 C 0 0 0 0 0 0 3.8600 -1.8400 0.0000 C 0 0 0 0 0 0 -1.8200 3.5300 0.0000 O 0 0 0 0 0 0 -1.3200 1.5900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 25 2 0 1 26 2 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 2 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (4465) ST094675 > (4465) C19H17N3O2S2 > (4465) 383.494995117188 > (4465) > (4465) 56 > (4465) A > (4465) 10 > (4465) MyriaScreenII > (4465) http://myriascreen.com/ > (4465) S(c1sccc1)(Nc1cc2ncn(c2cc1)CCc1ccccc1)(=O)=O > (4465) [1-(2-phenylethyl)benzimidazol-5-yl](2-thienylsulfonyl)amine > (4465) 5 > (4465) 4 > (4465) 3 > (4465) -5.35642147064209 > (4465) 5.32925081253052 > (4465) 2 > (4465) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -2.8000 -2.6500 0.0000 C 0 0 0 0 0 0 -2.8000 -3.6500 0.0000 C 0 0 0 0 0 0 -1.9400 -4.1500 0.0000 C 0 0 0 0 0 0 -1.0800 -3.6500 0.0000 C 0 0 0 0 0 0 -1.0800 -2.6500 0.0000 C 0 0 0 0 0 0 -1.9400 -2.1500 0.0000 C 0 0 0 0 0 0 -0.1200 -2.3400 0.0000 C 0 0 0 0 0 0 0.1800 -1.3900 0.0000 C 0 0 0 0 0 0 1.1600 -1.1800 0.0000 C 0 0 0 0 0 0 1.4600 -0.2400 0.0000 N 0 0 0 0 0 0 0.8000 0.5000 0.0000 S 0 0 0 0 0 0 0.2900 -0.3500 0.0000 O 0 0 0 0 0 0 1.5000 1.2100 0.0000 O 0 0 0 0 0 0 0.1000 1.2200 0.0000 C 0 0 0 0 0 0 0.3700 2.1700 0.0000 C 0 0 0 0 0 0 -0.3200 2.8800 0.0000 C 0 0 0 0 0 0 -1.2900 2.6400 0.0000 C 0 0 0 0 0 0 -1.5500 1.6700 0.0000 C 0 0 0 0 0 0 -0.8600 0.9600 0.0000 C 0 0 0 0 0 0 -1.9800 3.3500 0.0000 O 0 0 0 0 0 0 -1.7100 4.3100 0.0000 C 0 0 0 0 0 0 -0.7400 4.5600 0.0000 C 0 0 0 0 0 0 -0.0400 3.8400 0.0000 O 0 0 0 0 0 0 1.8200 -1.9200 0.0000 C 0 0 0 0 0 0 1.5200 -2.8700 0.0000 O 0 0 0 0 0 0 2.1900 -3.6100 0.0000 C 0 0 0 0 0 0 1.8900 -4.5600 0.0000 C 0 0 0 0 0 0 2.8000 -1.7200 0.0000 O 0 0 0 0 0 0 0.5500 -3.0800 0.0000 C 0 0 0 0 0 0 -0.1200 -3.9600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 30 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 29 2 0 8 9 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 23 1 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 21 22 1 0 22 23 1 0 24 25 1 0 24 28 2 0 25 26 1 0 26 27 1 0 29 30 1 0 M END > (4466) ST094679 > (4466) C21H22N2O6S > (4466) 430.481567382813 > (4466) > (4466) 56 > (4466) B > (4466) 10 > (4466) MyriaScreenII > (4466) http://myriascreen.com/ > (4466) c1ccc2[nH]cc(c2c1)CC(NS(=O)(=O)c1cc2c(cc1)OCCO2)C(=O)OCC > (4466) ethyl 2-[(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylsulfonyl)amino]-3-indol-3-ylpropano ate > (4466) 8 > (4466) 4 > (4466) 7 > (4466) -4.97828674316406 > (4466) 3.95125889778137 > (4466) 6 > (4466) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 0.8500 2.9600 0.0000 C 0 0 0 0 0 0 0.3500 2.1000 0.0000 C 0 0 0 0 0 0 -0.6500 2.1000 0.0000 C 0 0 0 0 0 0 -1.1500 2.9600 0.0000 C 0 0 0 0 0 0 -0.6400 3.8300 0.0000 C 0 0 0 0 0 0 0.3500 3.8300 0.0000 C 0 0 0 0 0 0 -1.1400 4.7000 0.0000 N 0 0 0 0 0 0 -2.1500 4.7000 0.0000 C 0 0 0 0 0 0 -2.6500 3.8300 0.0000 N 0 0 0 0 0 0 -2.1500 2.9600 0.0000 C 0 0 0 0 0 0 -2.6500 2.0900 0.0000 O 0 0 0 0 0 0 -3.6600 3.8300 0.0000 C 0 0 0 0 0 0 -2.6500 5.5700 0.0000 O 0 0 0 0 0 0 -0.6400 5.5700 0.0000 C 0 0 0 0 0 0 0.8500 1.2300 0.0000 S 0 0 0 0 0 0 1.7100 1.7400 0.0000 O 0 0 0 0 0 0 -0.0200 0.7300 0.0000 O 0 0 0 0 0 0 1.3600 0.3700 0.0000 N 0 0 0 0 0 0 0.8700 -0.5100 0.0000 C 0 0 0 0 0 0 1.3800 -1.3600 0.0000 C 0 0 0 0 0 0 2.3800 -1.3400 0.0000 C 0 0 0 0 0 0 2.8600 -0.4700 0.0000 C 0 0 0 0 0 0 2.3500 0.3800 0.0000 C 0 0 0 0 0 0 2.8900 -2.2000 0.0000 C 0 0 0 0 0 0 2.4100 -3.0700 0.0000 C 0 0 0 0 0 0 1.4100 -3.0900 0.0000 C 0 0 0 0 0 0 0.9000 -2.2300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 2 0 9 10 1 0 9 12 1 0 10 11 2 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 2 0 20 27 1 0 21 22 1 0 21 24 1 0 22 23 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (4467) ST094685 > (4467) C19H19N3O4S > (4467) 385.443695068359 > (4467) > (4467) 56 > (4467) C > (4467) 10 > (4467) MyriaScreenII > (4467) http://myriascreen.com/ > (4467) c1c(S(N2Cc3c(CC2)cccc3)(=O)=O)cc2c(n(c(=O)n(C)c2c1)C)=O > (4467) 1,3-dimethyl-6-(2-1,2,3,4-tetrahydroisoquinolylsulfonyl)-1,3-dihydroquinazolin e-2,4-dione > (4467) 7 > (4467) 4 > (4467) 1 > (4467) -4.32151651382446 > (4467) 1.71953999996185 > (4467) 4 > (4467) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -3.3100 1.4600 0.0000 C 0 0 0 0 0 0 -3.3100 0.4600 0.0000 C 0 0 0 0 0 0 -2.4400 -0.0400 0.0000 C 0 0 0 0 0 0 -1.5800 0.4600 0.0000 C 0 0 0 0 0 0 -1.5800 1.4600 0.0000 C 0 0 0 0 0 0 -2.4400 1.9600 0.0000 C 0 0 0 0 0 0 -0.6200 1.7700 0.0000 O 0 0 0 0 0 0 -0.0300 0.9600 0.0000 C 0 0 0 0 0 0 -0.6200 0.1500 0.0000 N 0 0 0 0 0 0 -0.3100 -0.8000 0.0000 C 0 0 0 0 0 0 0.6600 -1.0100 0.0000 C 0 0 0 0 0 0 0.9700 -1.9600 0.0000 O 0 0 0 0 0 0 1.3300 -0.2700 0.0000 N 0 0 0 0 0 0 2.3100 -0.4700 0.0000 C 0 0 0 0 0 0 2.3000 -1.4700 0.0000 C 0 0 0 0 0 0 2.3000 0.5300 0.0000 C 0 0 0 0 0 0 3.3000 0.5400 0.0000 C 0 0 0 0 0 0 3.3100 -0.4600 0.0000 C 0 0 0 0 0 0 0.9700 0.9600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 19 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 18 1 0 16 17 1 0 17 18 1 0 M END > (4468) ST094691 > (4468) C14H16N2O3 > (4468) 260.292724609375 > (4468) > (4468) 56 > (4468) D > (4468) 10 > (4468) MyriaScreenII > (4468) http://myriascreen.com/ > (4468) c1cc2oc(=O)n(CC(=O)NC3(C)CCC3)c2cc1 > (4468) N-(methylcyclobutyl)-2-(2-oxo(3-hydrobenzoxazol-3-yl))acetamide > (4468) 5 > (4468) 4 > (4468) 3 > (4468) -3.85410833358765 > (4468) 2.57434391975403 > (4468) 3 > (4468) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -2.1600 1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -0.4400 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 2.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4400 -0.7500 0.0000 S 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -2.2500 0.0000 N 0 0 0 0 0 0 2.1700 -0.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 M END > (4469) ST094696 > (4469) C7H9N3S > (4469) 167.234680175781 > (4469) 2HCl > (4469) 56 > (4469) E > (4469) 10 > (4469) MyriaScreenII > (4469) http://myriascreen.com/ > (4469) c1ccc(CSC(N)=N)nc1 > (4469) (2-pyridylmethyl)thiocarboxamidine > (4469) 3 > (4469) 4 > (4469) 3 > (4469) -2.6571033000946 > (4469) 0.40533721446991 > (4469) 0 > (4469) 3 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4400 0.7500 0.0000 C 0 0 0 0 0 0 -0.4400 1.7500 0.0000 N 0 0 0 0 0 0 0.4200 2.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -2.2500 0.0000 O 0 0 0 0 0 0 2.1600 -0.7500 0.0000 O 0 0 0 0 0 0 -2.1600 0.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 10 1 0 9 11 2 0 M END > (4470) ST094700 > (4470) C8H9NO3 > (4470) 167.164398193359 > (4470) > (4470) 56 > (4470) F > (4470) 10 > (4470) MyriaScreenII > (4470) http://myriascreen.com/ > (4470) c1(c(NC)cc(cc1)C(O)=O)O > (4470) 4-hydroxy-3-(methylamino)benzoic acid > (4470) 4 > (4470) 4 > (4470) 3 > (4470) -2.67571568489075 > (4470) 1.21171152591705 > (4470) 3 > (4470) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.5900 -0.1700 0.0000 C 0 0 0 0 0 0 -3.5900 -1.1700 0.0000 C 0 0 0 0 0 0 -2.7300 -1.6700 0.0000 C 0 0 0 0 0 0 -1.8600 -1.1700 0.0000 C 0 0 0 0 0 0 -1.8600 -0.1700 0.0000 C 0 0 0 0 0 0 -2.7300 0.3300 0.0000 C 0 0 0 0 0 0 -0.9900 -1.6700 0.0000 C 0 0 0 0 0 0 -0.1300 -1.1700 0.0000 C 0 0 0 0 0 0 0.7400 -1.6700 0.0000 N 0 0 0 0 0 0 1.6000 -2.1600 0.0000 S 0 0 0 0 0 0 1.1100 -3.0300 0.0000 O 0 0 0 0 0 0 2.4700 -2.6700 0.0000 O 0 0 0 0 0 0 2.1000 -1.3000 0.0000 C 0 0 0 0 0 0 3.1000 -1.3000 0.0000 C 0 0 0 0 0 0 3.5900 -0.4300 0.0000 C 0 0 0 0 0 0 3.0900 0.4300 0.0000 C 0 0 0 0 0 0 2.0900 0.4300 0.0000 C 0 0 0 0 0 0 1.5900 -0.4400 0.0000 C 0 0 0 0 0 0 1.5800 1.2900 0.0000 N 0 0 0 0 0 0 2.0800 2.1600 0.0000 C 0 0 0 0 0 0 3.0800 2.1700 0.0000 C 0 0 0 0 0 0 3.5900 1.3000 0.0000 O 0 0 0 0 0 0 1.5700 3.0300 0.0000 O 0 0 0 0 0 0 -0.1300 -0.1700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 24 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 22 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 20 23 2 0 21 22 1 0 M END > (4471) ST094709 > (4471) C17H18N2O4S > (4471) 346.407012939453 > (4471) > (4471) 56 > (4471) G > (4471) 10 > (4471) MyriaScreenII > (4471) http://myriascreen.com/ > (4471) c1ccc(CC(NS(=O)(=O)c2ccc3c(c2)NC(CO3)=O)C)cc1 > (4471) 6-{[(1-methyl-2-phenylethyl)amino]sulfonyl}-2H,4H-benzo[e]1,4-oxazaperhydroin- 3-one > (4471) 6 > (4471) 4 > (4471) 3 > (4471) -4.14488124847412 > (4471) 2.57178854942322 > (4471) 4 > (4471) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.2300 -1.6700 0.0000 N 0 0 0 0 0 0 0.6400 -2.1700 0.0000 S 0 0 0 0 0 0 0.1500 -3.0300 0.0000 O 0 0 0 0 0 0 1.5000 -2.6700 0.0000 O 0 0 0 0 0 0 1.1400 -1.3000 0.0000 C 0 0 0 0 0 0 2.1400 -1.3000 0.0000 C 0 0 0 0 0 0 2.6300 -0.4300 0.0000 C 0 0 0 0 0 0 2.1300 0.4300 0.0000 C 0 0 0 0 0 0 1.1200 0.4300 0.0000 C 0 0 0 0 0 0 0.6300 -0.4400 0.0000 C 0 0 0 0 0 0 0.6200 1.2900 0.0000 N 0 0 0 0 0 0 1.1200 2.1600 0.0000 C 0 0 0 0 0 0 2.1200 2.1700 0.0000 C 0 0 0 0 0 0 2.6200 1.3000 0.0000 O 0 0 0 0 0 0 0.6100 3.0300 0.0000 O 0 0 0 0 0 0 -1.1000 -1.1700 0.0000 C 0 0 0 0 0 0 -1.0900 -0.1700 0.0000 C 0 0 0 0 0 0 -2.0400 0.1400 0.0000 C 0 0 0 0 0 0 -2.6300 -0.6700 0.0000 O 0 0 0 0 0 0 -2.0500 -1.4700 0.0000 C 0 0 0 0 0 0 -2.3600 -2.4200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 15 2 0 13 14 1 0 16 17 1 0 16 20 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 M END > (4472) ST094710 > (4472) C12H12N2O6S > (4472) 312.303161621094 > (4472) > (4472) 56 > (4472) H > (4472) 10 > (4472) MyriaScreenII > (4472) http://myriascreen.com/ > (4472) N(C1CCOC1=O)S(=O)(c1ccc2OCC(Nc2c1)=O)=O > (4472) 6-{[(2-oxo-3-3,4,5-trihydrofuryl)amino]sulfonyl}-2H,4H-benzo[e]1,4-oxazaperhyd roin-3-one > (4472) 8 > (4472) 4 > (4472) 2 > (4472) -2.86837887763977 > (4472) -0.627723455429077 > (4472) 6 > (4472) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.6800 -1.1600 0.0000 C 0 0 0 0 0 0 -0.6800 -2.1600 0.0000 C 0 0 0 0 0 0 0.1800 -2.6600 0.0000 C 0 0 0 0 0 0 1.0500 -2.1600 0.0000 C 0 0 0 0 0 0 1.0500 -1.1500 0.0000 C 0 0 0 0 0 0 0.1800 -0.6600 0.0000 C 0 0 0 0 0 0 1.9100 -0.6500 0.0000 N 0 0 0 0 0 0 2.7800 -1.1500 0.0000 C 0 0 0 0 0 0 2.7800 -2.1600 0.0000 C 0 0 0 0 0 0 1.9100 -2.6600 0.0000 O 0 0 0 0 0 0 3.6500 -0.6600 0.0000 O 0 0 0 0 0 0 -1.5500 -0.6600 0.0000 S 0 0 0 0 0 0 -1.0400 0.2100 0.0000 N 0 0 0 0 0 0 -1.5400 1.0800 0.0000 C 0 0 0 0 0 0 -1.1300 1.9900 0.0000 N 0 0 0 0 0 0 -1.8700 2.6600 0.0000 O 0 0 0 0 0 0 -2.7400 2.1600 0.0000 C 0 0 0 0 0 0 -2.5300 1.1800 0.0000 C 0 0 0 0 0 0 -3.6500 2.5700 0.0000 C 0 0 0 0 0 0 -2.4100 -0.1600 0.0000 O 0 0 0 0 0 0 -2.0400 -1.5200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 11 2 0 9 10 1 0 12 13 1 0 12 20 2 0 12 21 2 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 M END > (4473) ST094712 > (4473) C12H11N3O5S > (4473) 309.302551269531 > (4473) > (4473) 56 > (4473) A > (4473) 11 > (4473) MyriaScreenII > (4473) http://myriascreen.com/ > (4473) c1(S(Nc2noc(c2)C)(=O)=O)ccc2c(c1)NC(=O)CO2 > (4473) 6-{[(5-methylisoxazol-3-yl)amino]sulfonyl}-2H,4H-benzo[e]1,4-oxazaperhydroin-3 -one > (4473) 8 > (4473) 4 > (4473) 1 > (4473) -3.07461524009705 > (4473) 0.068025216460228 > (4473) 5 > (4473) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -2.5900 -0.0100 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0100 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5100 0.0000 N 0 0 0 0 0 0 -0.8600 -1.0100 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0100 0.0000 S 0 0 0 0 0 0 1.7300 0.5100 0.0000 C 0 0 0 0 0 0 2.6000 0.0100 0.0000 N 0 0 0 0 0 0 1.7200 1.5100 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 M END > (4474) ST094713 > (4474) C7H9N3S > (4474) 167.234680175781 > (4474) 2HCl > (4474) 56 > (4474) B > (4474) 11 > (4474) MyriaScreenII > (4474) http://myriascreen.com/ > (4474) c1cc(CSC(N)=N)cnc1 > (4474) (3-pyridylmethyl)thiocarboxamidine > (4474) 3 > (4474) 4 > (4474) 3 > (4474) -2.52842116355896 > (4474) -3.63213531672955E-02 > (4474) 0 > (4474) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.5900 1.4800 0.0000 C 0 0 0 0 0 0 -0.5900 0.4800 0.0000 C 0 0 0 0 0 0 0.2800 -0.0200 0.0000 C 0 0 0 0 0 0 1.1400 0.4700 0.0000 C 0 0 0 0 0 0 1.1400 1.4800 0.0000 C 0 0 0 0 0 0 0.2800 1.9800 0.0000 C 0 0 0 0 0 0 0.2800 2.9700 0.0000 O 0 0 0 0 0 0 -0.5900 3.4700 0.0000 C 0 0 0 0 0 0 2.0100 1.9900 0.0000 C 0 0 0 0 0 0 2.8800 1.4800 0.0000 C 0 0 0 0 0 0 2.8800 0.4700 0.0000 C 0 0 0 0 0 0 2.0100 -0.0300 0.0000 C 0 0 0 0 0 0 0.2800 -1.0200 0.0000 S 0 0 0 0 0 0 -0.7200 -1.0200 0.0000 N 0 0 0 0 0 0 -1.2200 -1.8800 0.0000 C 0 0 0 0 0 0 -2.2100 -1.9900 0.0000 C 0 0 0 0 0 0 -2.4200 -2.9700 0.0000 O 0 0 0 0 0 0 -1.5600 -3.4700 0.0000 C 0 0 0 0 0 0 -0.8200 -2.8000 0.0000 C 0 0 0 0 0 0 -2.8800 -1.2500 0.0000 O 0 0 0 0 0 0 0.2800 -2.0200 0.0000 O 0 0 0 0 0 0 1.2700 -1.0200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 13 1 0 4 5 1 0 4 12 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 13 21 2 0 13 22 2 0 14 15 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 1 0 M END > (4475) ST094715 > (4475) C15H19NO5S > (4475) 325.385589599609 > (4475) > (4475) 56 > (4475) C > (4475) 11 > (4475) MyriaScreenII > (4475) http://myriascreen.com/ > (4475) c1cc(c2c(c1OC)CCCC2)S(NC1C(OCC1)=O)(=O)=O > (4475) 3-{[(4-methoxy-5,6,7,8-tetrahydronaphthyl)sulfonyl]amino}-3,4,5-trihydrofuran- 2-one > (4475) 6 > (4475) 4 > (4475) 3 > (4475) -4.17858362197876 > (4475) 2.868328332901 > (4475) 5 > (4475) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.3600 1.4800 0.0000 C 0 0 0 0 0 0 -0.3600 0.4800 0.0000 C 0 0 0 0 0 0 0.5000 -0.0200 0.0000 C 0 0 0 0 0 0 1.3700 0.4700 0.0000 C 0 0 0 0 0 0 1.3700 1.4800 0.0000 C 0 0 0 0 0 0 0.5000 1.9800 0.0000 C 0 0 0 0 0 0 0.5000 2.9700 0.0000 O 0 0 0 0 0 0 -0.3600 3.4700 0.0000 C 0 0 0 0 0 0 2.2400 1.9900 0.0000 C 0 0 0 0 0 0 3.1100 1.4800 0.0000 C 0 0 0 0 0 0 3.1100 0.4700 0.0000 C 0 0 0 0 0 0 2.2300 -0.0300 0.0000 C 0 0 0 0 0 0 0.5000 -1.0200 0.0000 S 0 0 0 0 0 0 -0.5000 -1.0200 0.0000 N 0 0 0 0 0 0 -1.0000 -1.8800 0.0000 C 0 0 0 0 0 0 -1.9900 -1.9900 0.0000 C 0 0 0 0 0 0 -2.2000 -2.9700 0.0000 C 0 0 0 0 0 0 -1.3300 -3.4700 0.0000 O 0 0 0 0 0 0 -0.5900 -2.8000 0.0000 N 0 0 0 0 0 0 -3.1100 -3.3700 0.0000 C 0 0 0 0 0 0 0.5100 -2.0200 0.0000 O 0 0 0 0 0 0 1.5000 -1.0200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 13 1 0 4 5 1 0 4 12 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 13 21 2 0 13 22 2 0 14 15 1 0 15 16 1 0 15 19 2 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 1 0 M END > (4476) ST094716 > (4476) C15H18N2O4S > (4476) 322.385009765625 > (4476) > (4476) 56 > (4476) D > (4476) 11 > (4476) MyriaScreenII > (4476) http://myriascreen.com/ > (4476) c1cc(c2c(c1OC)CCCC2)S(Nc1cc(on1)C)(=O)=O > (4476) [(4-methoxy(5,6,7,8-tetrahydronaphthyl))sulfonyl](5-methylisoxazol-3-yl)amine > (4476) 6 > (4476) 4 > (4476) 2 > (4476) -4.38464117050171 > (4476) 3.56389808654785 > (4476) 4 > (4476) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 -1.2700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1400 0.0000 0.0000 C 0 0 0 0 0 0 -2.1400 1.0000 0.0000 C 0 0 0 0 0 0 -1.2700 1.5000 0.0000 C 0 0 0 0 0 0 -0.4000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4000 0.0000 0.0000 C 0 0 0 0 0 0 0.5500 -0.3100 0.0000 O 0 0 0 0 0 0 1.1400 0.5000 0.0000 C 0 0 0 0 0 0 0.5500 1.3100 0.0000 N 0 0 0 0 0 0 2.1400 0.5000 0.0000 N 0 0 0 0 0 0 -1.2700 -1.5000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 11 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > (4477) ST094718 > (4477) C7H5ClN2O > (4477) 168.582275390625 > (4477) > (4477) 56 > (4477) E > (4477) 11 > (4477) MyriaScreenII > (4477) http://myriascreen.com/ > (4477) c1(cccc2c1oc(n2)N)Cl > (4477) 7-chlorobenzoxazole-2-ylamine > (4477) 3 > (4477) 4 > (4477) 0 > (4477) -3.20565366744995 > (4477) 2.14994406700134 > (4477) 1 > (4477) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 27 0 0 0 0 0 0 0 0999 V2000 0.5700 -6.0600 0.0000 N 0 0 0 0 0 0 1.4200 -5.5200 0.0000 N 0 0 0 0 0 0 1.1800 -4.5500 0.0000 C 0 0 0 0 0 0 0.1800 -4.4900 0.0000 N 0 0 0 0 0 0 -0.1900 -5.4100 0.0000 N 0 0 0 0 0 0 1.8200 -3.7900 0.0000 S 0 0 0 0 0 0 1.4800 -2.8500 0.0000 C 0 0 0 0 0 0 1.4800 -1.8500 0.0000 C 0 0 0 0 0 0 0.6700 -1.2700 0.0000 C 0 0 0 0 0 0 0.9800 -0.3200 0.0000 S 0 0 0 0 0 0 1.9800 -0.3100 0.0000 C 0 0 0 0 0 0 2.2800 -1.2600 0.0000 N 0 0 0 0 0 0 2.5700 0.5000 0.0000 C 0 0 0 0 0 0 3.0000 1.4500 0.0000 C 0 0 0 0 0 0 2.7300 2.4400 0.0000 C 0 0 0 0 0 0 3.5900 2.9700 0.0000 C 0 0 0 0 0 0 3.0600 1.9600 0.0000 C 0 0 0 0 0 0 2.1500 2.0400 0.0000 C 0 0 0 0 0 0 1.3300 1.5800 0.0000 C 0 0 0 0 0 0 1.7500 2.5500 0.0000 C 0 0 0 0 0 0 1.5900 0.6200 0.0000 C 0 0 0 0 0 0 3.3300 1.0300 0.0000 C 0 0 0 0 0 0 2.3500 -5.9000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 1 0 2 23 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 21 1 0 13 22 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 19 21 1 0 M END > (4478) ST094722 > (4478) C16H21N5S2 > (4478) 347.508453369141 > (4478) > (4478) 56 > (4478) F > (4478) 11 > (4478) MyriaScreenII > (4478) http://myriascreen.com/ > (4478) n1nnc(SCc2nc(sc2)C23CC4CC(CC(C4)C2)C3)n1C > (4478) 5-[(2-adamantanyl(1,3-thiazol-4-yl))methylthio]-1-methyl-1,2,3,4-tetraazole > (4478) 5 > (4478) 4 > (4478) 3 > (4478) -5.13136291503906 > (4478) 5.2149829864502 > (4478) 0 > (4478) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0100 0.0000 C 0 0 0 0 0 0 0.4400 0.5000 0.0000 N 0 0 0 0 0 0 0.4400 -0.5100 0.0000 C 0 0 0 0 0 0 -0.4400 -1.0100 0.0000 N 0 0 0 0 0 0 -0.4400 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0100 0.0000 O 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 N 0 0 0 0 0 0 -0.4300 2.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 8 13 1 0 9 10 1 0 9 12 2 0 10 11 1 0 13 14 1 0 14 15 3 0 M END > (4479) ST094725 > (4479) C11H9N3O2 > (4479) 215.211486816406 > (4479) > (4479) 56 > (4479) G > (4479) 11 > (4479) MyriaScreenII > (4479) http://myriascreen.com/ > (4479) c1cc2c(n(c(n(c2cc1)C)=O)CC#N)=O > (4479) 2-(1-methyl-2,4-dioxo-1,3-dihydroquinazolin-3-yl)ethanenitrile > (4479) 5 > (4479) 4 > (4479) 1 > (4479) -2.80164122581482 > (4479) -0.567607641220093 > (4479) 2 > (4479) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -0.9800 -0.2500 0.0000 N 0 0 0 0 0 0 -0.9800 -1.2500 0.0000 C 0 0 0 0 0 0 -0.1200 -1.7500 0.0000 N 0 0 0 0 0 0 0.7400 -1.2500 0.0000 C 0 0 0 0 0 0 0.7400 -0.2500 0.0000 C 0 0 0 0 0 0 -0.1200 0.2600 0.0000 C 0 0 0 0 0 0 -0.1200 1.2600 0.0000 O 0 0 0 0 0 0 1.2400 0.6200 0.0000 C 0 0 0 0 0 0 2.2400 0.6300 0.0000 C 0 0 0 0 0 0 2.7300 1.5000 0.0000 C 0 0 0 0 0 0 2.2200 2.3600 0.0000 C 0 0 0 0 0 0 1.2200 2.3400 0.0000 C 0 0 0 0 0 0 0.7300 1.4800 0.0000 C 0 0 0 0 0 0 1.7400 -0.2500 0.0000 C 0 0 0 0 0 0 2.6100 -0.7500 0.0000 C 0 0 0 0 0 0 1.6100 -1.7500 0.0000 O 0 0 0 0 0 0 -0.1200 -2.7500 0.0000 C 0 0 0 0 0 0 -1.8500 -1.7500 0.0000 O 0 0 0 0 0 0 -1.8500 0.2500 0.0000 C 0 0 0 0 0 0 -2.7200 -0.2600 0.0000 C 0 0 0 0 0 0 -2.7100 -1.2600 0.0000 O 0 0 0 0 0 0 -3.5900 0.2400 0.0000 N 0 0 0 0 0 0 -4.4500 -0.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 17 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 8 1 0 5 14 1 0 6 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 M END > (4480) ST094728 > (4480) C16H19N3O4 > (4480) 317.344665527344 > (4480) > (4480) 56 > (4480) H > (4480) 11 > (4480) MyriaScreenII > (4480) http://myriascreen.com/ > (4480) N1(C(=O)N(C(C(C1=O)(CC)c1ccccc1)=O)C)CC(=O)NC > (4480) 2-(5-ethyl-3-methyl-2,4,6-trioxo-5-phenyl(1,3,5-trihydropyrimidinyl))-N-methyl acetamide > (4480) 7 > (4480) 4 > (4480) 3 > (4480) -3.21487951278687 > (4480) -0.72780179977417 > (4480) 4 > (4480) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 16 0 0 0 0 0 0 0 0999 V2000 0.0100 -0.7700 0.0000 N 0 0 0 0 0 0 -0.8900 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8900 0.7700 0.0000 C 0 0 0 0 0 0 0.0100 1.2900 0.0000 S 0 0 0 0 0 0 0.8900 0.7700 0.0000 C 0 0 0 0 0 0 0.8900 -0.2600 0.0000 C 0 0 0 0 0 0 1.7900 -0.7800 0.0000 N 0 0 0 0 0 0 2.6700 -0.2600 0.0000 C 0 0 0 0 0 0 2.6700 0.7700 0.0000 C 0 0 0 0 0 0 1.7900 1.2900 0.0000 C 0 0 0 0 0 0 -1.7900 1.2900 0.0000 C 0 0 0 0 0 0 -2.6700 0.7700 0.0000 C 0 0 0 0 0 0 -2.6700 -0.2600 0.0000 C 0 0 0 0 0 0 -1.7900 -0.7700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 11 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 M END > (4481) S462942 > (4481) C11H8N2S > (4481) 200.264007568359 > (4481) > (4481) 57 > (4481) A > (4481) 2 > (4481) MyriaScreenII > (4481) http://myriascreen.com/ > (4481) N1c2c(Sc3cccnc13)cccc2 > (4481) benzo[b]pyridino[2,3-e]1,4-thiazine > (4481) 2 > (4481) 4 > (4481) 0 > (4481) -3.51456952095032 > (4481) 2.25536775588989 > (4481) 0 > (4481) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 1 0 0 0 0 0999 V2000 -1.2600 -0.5700 0.0000 C 0 0 0 0 0 0 -1.2600 -1.5300 0.0000 O 0 0 0 0 0 0 -0.7500 -0.0600 0.0000 C 0 0 1 0 0 0 0.0100 -0.8200 0.0000 C 0 0 0 0 0 0 0.7600 -0.0700 0.0000 C 0 0 1 0 0 0 1.2900 -0.6000 0.0000 C 0 0 0 0 0 0 1.2900 -1.5600 0.0000 O 0 0 0 0 0 0 2.4100 -0.6000 0.0000 O 0 0 0 0 0 0 0.0000 0.6900 0.0000 C 0 0 0 0 0 0 -0.8500 1.5400 0.0000 C 0 0 0 0 0 0 0.8700 1.5600 0.0000 C 0 0 0 0 0 0 1.1300 0.5700 0.0000 C 0 0 0 0 0 0 2.2000 0.5800 0.0000 N 0 0 0 0 0 0 -1.1200 0.5800 0.0000 C 0 0 0 0 0 0 -2.1900 0.5900 0.0000 N 0 0 0 0 0 0 -2.4100 -0.5700 0.0000 O 0 0 0 0 0 0 1 2 2 0 3 1 1 0 1 16 1 0 3 4 1 0 3 9 1 0 3 14 1 1 5 4 1 0 5 6 1 0 5 9 1 0 5 12 1 1 6 7 2 0 6 8 1 0 9 10 1 0 9 11 1 0 12 13 3 0 14 15 3 0 M END > (4482) S46311 > (4482) C10H10N2O4 > (4482) 222.200485229492 > (4482) > (4482) 57 > (4482) B > (4482) 2 > (4482) MyriaScreenII > (4482) http://myriascreen.com/ > (4482) C(=O)([C@]1(C[C@](C(=O)O)([C@@]1(C)C)C#N)C#N)O > (4482) (3S,1R)-1,3-dicyano-2,2-dimethylcyclobutane-1,3-dicarboxylic acid > (4482) 6 > (4482) 4 > (4482) 4 > (4482) -2.28858351707459 > (4482) -1.1217474937439 > (4482) 4 > (4482) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.6100 0.0000 N 0 0 0 0 0 0 1.3200 0.6100 0.0000 C 0 0 0 0 0 0 1.9600 0.9800 0.0000 S 0 0 0 0 0 0 1.3200 -0.2400 0.0000 N 0 0 0 0 0 0 0.4700 -0.7200 0.0000 N 0 0 0 0 0 0 -0.4300 -0.2100 0.0000 C 0 0 0 0 0 0 -1.1100 -0.6000 0.0000 C 0 0 0 0 0 0 -1.6000 0.2400 0.0000 F 0 0 0 0 0 0 -1.9600 -1.1000 0.0000 F 0 0 0 0 0 0 -0.6200 -1.4500 0.0000 F 0 0 0 0 0 0 -1.1400 1.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 11 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 M END > (4483) S463132 > (4483) C4H4F3N3S > (4483) 183.157196044922 > (4483) > (4483) 57 > (4483) C > (4483) 2 > (4483) MyriaScreenII > (4483) http://myriascreen.com/ > (4483) n1(c(=S)[nH]nc1C(F)(F)F)C > (4483) 4-methyl-3-(trifluoromethyl)-1,2,4-triazoline-5-thione > (4483) 3 > (4483) 4 > (4483) 0 > (4483) -2.31146740913391 > (4483) -0.415764987468719 > (4483) 0 > (4483) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 12 0 0 0 0 0 0 0 0999 V2000 -0.2600 0.8400 0.0000 O 0 0 0 0 0 0 0.2500 -0.0200 0.0000 C 0 0 0 0 0 0 -0.2600 -0.8900 0.0000 C 0 0 0 0 0 0 -1.2500 -0.8900 0.0000 C 0 0 0 0 0 0 -1.7500 -0.0200 0.0000 C 0 0 0 0 0 0 -1.2500 0.8400 0.0000 C 0 0 0 0 0 0 -1.7900 1.7600 0.0000 C 0 0 0 0 0 0 -2.8000 1.7600 0.0000 O 0 0 0 0 0 0 -2.9500 -0.0200 0.0000 O 0 0 0 0 0 0 -1.7500 -1.7600 0.0000 N 0 0 0 0 0 0 0.2500 -1.7600 0.0000 N 0 0 0 0 0 0 0.9800 -0.0200 0.0000 O 0 0 0 0 0 0 2.9500 0.8900 0.0000 Cl 0 0 0 0 0 0 2.9200 -0.2500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 10 1 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 1 0 M END > (4484) S469823 > (4484) C6H16Cl2N2O4 > (4484) 251.109527587891 > (4484) > (4484) 57 > (4484) D > (4484) 2 > (4484) MyriaScreenII > (4484) http://myriascreen.com/ > (4484) O1C(C(C(C(C1O)N)N)O)CO.Cl.Cl > (4484) (5S,3R,4R,6R)-3,4-diamino-6-(hydroxymethyl)-2H-3,4,5,6-tetrahydropyran-2,5-dio l, chloride, chloride > (4484) 6 > (4484) 3 > (4484) 2 > (4484) -1.49538600444794 > (4484) -3.39407682418823 > (4484) 4 > (4484) 7 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 2.1300 0.8600 0.0000 C 0 0 0 0 0 0 2.9400 0.3900 0.0000 O 0 0 0 0 0 0 1.3600 0.4200 0.0000 C 0 0 0 0 0 0 0.4600 0.9400 0.0000 C 0 0 0 0 0 0 0.4600 1.7500 0.0000 C 0 0 0 0 0 0 -0.3500 2.5500 0.0000 C 0 0 0 0 0 0 -0.3500 3.5000 0.0000 C 0 0 0 0 0 0 -1.5700 3.5000 0.0000 C 0 0 0 0 0 0 -1.5700 2.6400 0.0000 C 0 0 0 0 0 0 -2.3300 1.8800 0.0000 C 0 0 0 0 0 0 -2.3300 0.9900 0.0000 C 0 0 0 0 0 0 -3.2400 0.4700 0.0000 C 0 0 0 0 0 0 -3.2400 -0.5700 0.0000 C 0 0 0 0 0 0 -2.3300 -1.1000 0.0000 C 0 0 0 0 0 0 -1.4300 -0.5700 0.0000 C 0 0 0 0 0 0 -1.4300 0.4700 0.0000 C 0 0 0 0 0 0 -2.3300 -1.7100 0.0000 C 0 0 0 0 0 0 -1.4900 -2.5500 0.0000 C 0 0 0 0 0 0 -1.4900 -3.5000 0.0000 C 0 0 0 0 0 0 -0.2800 -3.5000 0.0000 C 0 0 0 0 0 0 -0.2800 -2.6200 0.0000 C 0 0 0 0 0 0 0.4600 -1.8800 0.0000 C 0 0 0 0 0 0 0.4600 -1.1500 0.0000 C 0 0 0 0 0 0 1.3600 -0.6300 0.0000 C 0 0 0 0 0 0 -0.4400 -0.6300 0.0000 C 0 0 0 0 0 0 -0.4400 0.4200 0.0000 C 0 0 0 0 0 0 2.6800 1.8200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 27 1 0 3 4 1 0 3 24 2 0 4 5 1 0 4 26 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 M END > (4485) S481343 > (4485) C25H32O2 > (4485) 364.527893066406 > (4485) > (4485) 57 > (4485) E > (4485) 2 > (4485) MyriaScreenII > (4485) http://myriascreen.com/ > (4485) C(=O)(c1c2CCCCCCc3ccc(cc3)CCCCCCc(c1)cc2)O > (4485) tricyclo[16.2.2.2<8,11>]tetracosa-1(20),8(23),9,11(24),18,21-hexaene-9-carboxy lic acid > (4485) 2 > (4485) 3 > (4485) 2 > (4485) -6.57796192169189 > (4485) 9.58631896972656 > (4485) 2 > (4485) 1 $$$$ 12131116032D http://www.chemnavigator.com 35 38 0 0 1 0 0 0 0 0999 V2000 -2.2100 11.9300 0.0000 C 0 0 0 0 0 0 -2.1500 11.0800 0.0000 O 0 0 0 0 0 0 -1.3200 12.5300 0.0000 O 0 0 0 0 0 0 -0.3000 12.0300 0.0000 C 0 0 1 0 0 0 0.2300 11.6600 0.0000 H 0 0 0 0 0 0 -0.2400 11.1000 0.0000 C 0 0 0 0 0 0 0.6000 10.6800 0.0000 C 0 0 0 0 0 0 1.3900 11.2000 0.0000 C 0 0 0 0 0 0 2.2300 10.7900 0.0000 C 0 0 0 0 0 0 2.3000 9.8500 0.0000 C 0 0 0 0 0 0 1.5100 9.3300 0.0000 C 0 0 0 0 0 0 0.6700 9.7400 0.0000 C 0 0 0 0 0 0 3.1400 9.4300 0.0000 C 0 0 0 0 0 0 3.9200 9.9600 0.0000 C 0 0 0 0 0 0 3.8600 10.9000 0.0000 C 0 0 0 0 0 0 3.0100 11.3100 0.0000 C 0 0 0 0 0 0 4.8800 9.4900 0.0000 C 0 0 0 0 0 0 4.9600 8.3200 0.0000 C 0 0 0 0 0 0 4.2200 7.8300 0.0000 C 0 0 0 0 0 0 5.7000 9.1600 0.0000 C 0 0 0 0 0 0 5.8400 8.2200 0.0000 C 0 0 0 0 0 0 6.8900 7.8000 0.0000 C 0 0 0 0 0 0 7.0500 6.6900 0.0000 C 0 0 0 0 0 0 8.0600 7.3700 0.0000 C 0 0 0 0 0 0 7.9800 8.3100 0.0000 C 0 0 0 0 0 0 8.9100 6.9700 0.0000 C 0 0 0 0 0 0 7.1300 5.7500 0.0000 C 0 0 0 0 0 0 6.4400 9.7500 0.0000 C 0 0 0 0 0 0 4.7100 10.4800 0.0000 C 0 0 0 0 0 0 2.3600 8.9100 0.0000 O 0 0 0 0 0 0 1.3200 12.1400 0.0000 C 0 0 0 0 0 0 0.4800 12.5600 0.0000 C 0 0 0 0 0 0 2.1700 11.7300 0.0000 C 0 0 0 0 0 0 -0.1000 10.2100 0.0000 O 0 0 0 0 0 0 -3.1600 12.4000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 35 1 0 4 3 1 0 4 5 1 1 4 6 1 0 4 32 1 0 6 7 1 0 7 8 1 0 7 12 1 0 7 34 1 0 8 9 1 0 8 31 1 0 8 33 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 13 1 0 10 30 1 0 11 12 2 0 13 14 1 0 13 19 1 0 14 15 1 0 14 17 1 0 14 29 1 0 15 16 1 0 17 18 1 0 17 20 1 0 18 19 1 0 20 21 1 0 20 28 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 27 1 0 24 25 1 0 24 26 1 0 31 32 1 0 M END > (4486) S486302 > (4486) C30H48O4 > (4486) 472.708709716797 > (4486) > (4486) 57 > (4486) F > (4486) 2 > (4486) MyriaScreenII > (4486) http://myriascreen.com/ > (4486) C(O[C@H]1CC2(C(C3C(C=C2)(C2C(CC3)(C(CC2)C(\C=C\C(C(C)C)C)C)C)O)(CC1)C)O)(=O)C > (4486) 14-((2E)(1R,4R)-1,4,5-trimethylhex-2-enyl)(7S,10S,2R,5R,15R)-7,10-dihydroxy-2, 15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-8-en-5-yl acetate > (4486) 4 > (4486) 3 > (4486) 5 > (4486) -7.13154315948486 > (4486) 9.75330448150635 > (4486) 4 > (4486) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -0.6000 -1.4200 0.0000 C 0 0 0 0 0 0 -0.6000 -0.4700 0.0000 C 0 0 0 0 0 0 0.2200 0.0000 0.0000 C 0 0 0 0 0 0 1.0400 -0.4700 0.0000 C 0 0 0 0 0 0 1.0400 -1.4200 0.0000 C 0 0 0 0 0 0 0.2200 -1.8900 0.0000 C 0 0 0 0 0 0 1.8700 0.0000 0.0000 C 0 0 0 0 0 0 1.8700 0.9500 0.0000 C 0 0 0 0 0 0 2.9700 1.4100 0.0000 C 0 0 0 0 0 0 3.8500 0.8500 0.0000 C 0 0 0 0 0 0 3.8500 0.0000 0.0000 C 0 0 0 0 0 0 1.0400 1.4300 0.0000 C 0 0 0 0 0 0 0.2200 0.9500 0.0000 C 0 0 0 0 0 0 1.8700 1.8900 0.0000 C 0 0 0 0 0 0 -1.4200 0.0000 0.0000 C 0 0 0 0 0 0 -2.2400 -0.4700 0.0000 C 0 0 0 0 0 0 -2.2400 -1.4200 0.0000 C 0 0 0 0 0 0 -1.4200 -1.8900 0.0000 C 0 0 0 0 0 0 -3.0300 -1.8700 0.0000 N 0 0 0 0 0 0 -3.8500 -1.4000 0.0000 O 0 0 0 0 0 0 -0.6000 0.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 2 21 1 0 3 4 1 0 3 13 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 12 1 0 8 14 1 0 9 10 1 0 10 11 1 0 12 13 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 M END > (4487) S486353 > (4487) C19H31NO > (4487) 289.461273193359 > (4487) > (4487) 57 > (4487) G > (4487) 2 > (4487) MyriaScreenII > (4487) http://myriascreen.com/ > (4487) C1C2C(C3(C(C1)C\C(CC3)=N\O)C)CCC1(C2CCC1)C > (4487) (2S,15S)-5-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptad ecane > (4487) 2 > (4487) 3 > (4487) 1 > (4487) -5.65370941162109 > (4487) 7.72903203964233 > (4487) 1 > (4487) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 1 0 0 0 0 0999 V2000 -0.9800 1.3600 0.0000 O 0 0 0 0 0 0 -0.2900 0.9700 0.0000 C 0 0 0 0 0 0 -0.2900 -0.0400 0.0000 C 0 0 0 0 0 0 -1.1700 -0.5500 0.0000 C 0 0 0 0 0 0 -1.1700 -1.5600 0.0000 C 0 0 1 0 0 0 -1.1700 -2.4800 0.0000 H 0 0 0 0 0 0 -0.2900 -2.0600 0.0000 C 0 0 0 0 0 0 0.5800 -1.5600 0.0000 C 0 0 0 0 0 0 0.5800 -0.5500 0.0000 C 0 0 0 0 0 0 1.4600 -0.0400 0.0000 C 0 0 0 0 0 0 1.4600 0.9700 0.0000 C 0 0 0 0 0 0 0.5800 1.4700 0.0000 C 0 0 0 0 0 0 2.3300 1.4700 0.0000 C 0 0 0 0 0 0 3.2100 0.9700 0.0000 C 0 0 0 0 0 0 3.9500 1.4000 0.0000 O 0 0 0 0 0 0 3.2100 -0.0400 0.0000 C 0 0 0 0 0 0 2.3300 -0.5500 0.0000 C 0 0 0 0 0 0 2.3300 2.4800 0.0000 O 0 0 0 0 0 0 3.2000 1.9800 0.0000 C 0 0 0 0 0 0 1.4600 1.9700 0.0000 C 0 0 0 0 0 0 -2.0400 -2.0600 0.0000 C 0 0 0 0 0 0 -2.9200 -1.5600 0.0000 C 0 0 0 0 0 0 -2.9200 -0.5500 0.0000 C 0 0 0 0 0 0 -2.0400 -0.0400 0.0000 C 0 0 0 0 0 0 -3.9500 -2.1600 0.0000 O 0 0 0 0 0 0 -1.1700 0.4600 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 12 1 0 3 4 1 0 3 9 1 0 5 4 1 0 4 24 1 0 4 26 1 0 5 6 1 6 5 7 1 0 5 21 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 17 1 0 11 12 1 0 11 13 1 0 11 20 1 0 13 14 1 0 13 18 1 0 13 19 1 0 14 15 2 0 14 16 1 0 16 17 1 0 21 22 1 0 22 23 1 0 22 25 1 0 23 24 1 0 M END > (4488) S486426 > (4488) C21H32O4 > (4488) 348.482666015625 > (4488) > (4488) 57 > (4488) H > (4488) 2 > (4488) MyriaScreenII > (4488) http://myriascreen.com/ > (4488) O=C1C2C3([C@@H](CCC2C2C(C1)(C(C(=O)CC2)(O)C)C)CC(CC3)O)C > (4488) (7S,11S,16S,6R,14R)-6,14-dihydroxy-6,7,11-trimethyltetracyclo[8.8.0.0<2,7>.0<1 1,16>]octadecane-5,9-dione > (4488) 4 > (4488) 4 > (4488) 1 > (4488) -4.61611795425415 > (4488) 3.66581296920776 > (4488) 4 > (4488) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -0.6200 -1.4100 0.0000 C 0 0 0 0 0 0 -0.6200 -0.4700 0.0000 C 0 0 0 0 0 0 0.1900 0.0000 0.0000 C 0 0 0 0 0 0 1.0100 -0.4700 0.0000 C 0 0 0 0 0 0 1.0100 -1.4100 0.0000 C 0 0 0 0 0 0 0.1900 -1.8800 0.0000 C 0 0 0 0 0 0 1.8300 0.0000 0.0000 C 0 0 0 0 0 0 1.8300 0.9500 0.0000 C 0 0 0 0 0 0 1.0100 1.4200 0.0000 C 0 0 0 0 0 0 0.1900 0.9500 0.0000 C 0 0 0 0 0 0 2.7000 1.4500 0.0000 C 0 0 0 0 0 0 3.8300 0.9800 0.0000 C 0 0 0 0 0 0 3.8300 0.0000 0.0000 C 0 0 0 0 0 0 1.8300 1.8800 0.0000 C 0 0 0 0 0 0 -1.4400 0.0000 0.0000 C 0 0 0 0 0 0 -2.2600 -0.4700 0.0000 C 0 0 0 0 0 0 -2.2600 -1.4100 0.0000 C 0 0 0 0 0 0 -1.4400 -1.8800 0.0000 C 0 0 0 0 0 0 -3.0200 -1.8500 0.0000 O 0 0 0 0 0 0 -3.8300 -1.3800 0.0000 C 0 0 0 0 0 0 -0.6200 0.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 18 1 0 2 3 1 0 2 15 1 0 2 21 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 7 13 1 0 8 9 1 0 8 11 1 0 8 14 1 0 9 10 1 0 11 12 1 0 12 13 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 M END > (4489) S486493 > (4489) C20H30O > (4489) 286.457611083984 > (4489) > (4489) 57 > (4489) A > (4489) 3 > (4489) MyriaScreenII > (4489) http://myriascreen.com/ > (4489) C12=CCC3C(C1(CCC(=C2)OC)C)CCC1(C3CCC1)C > (4489) (15S,2R)-5-methoxy-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadeca-5,7 -diene > (4489) 1 > (4489) 3 > (4489) 1 > (4489) -5.87256908416748 > (4489) 8.09797954559326 > (4489) 1 > (4489) 0 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 -4.6000 -1.1200 0.0000 O 0 0 0 0 0 0 -4.5900 -2.0900 0.0000 C 0 0 0 0 0 0 -4.4900 -2.9200 0.0000 O 0 0 0 0 0 0 -3.6500 -3.2700 0.0000 C 0 0 0 0 0 0 -3.5200 -4.2400 0.0000 C 0 0 0 0 0 0 -2.6300 -4.6100 0.0000 C 0 0 0 0 0 0 -1.8600 -4.0200 0.0000 C 0 0 0 0 0 0 -0.9600 -4.4000 0.0000 C 0 0 0 0 0 0 -0.8400 -5.3600 0.0000 C 0 0 0 0 0 0 -1.6100 -5.9500 0.0000 C 0 0 0 0 0 0 -2.5100 -5.5700 0.0000 C 0 0 0 0 0 0 0.0500 -5.7400 0.0000 C 0 0 0 0 0 0 0.8300 -5.1500 0.0000 C 0 0 0 0 0 0 0.7000 -4.1900 0.0000 C 0 0 0 0 0 0 -0.1900 -3.8100 0.0000 C 0 0 0 0 0 0 1.8400 -5.5700 0.0000 C 0 0 0 0 0 0 1.9900 -6.7700 0.0000 C 0 0 0 0 0 0 1.2600 -7.3200 0.0000 C 0 0 0 0 0 0 2.6100 -4.9900 0.0000 C 0 0 0 0 0 0 3.5100 -5.3600 0.0000 C 0 0 0 0 0 0 3.6300 -6.3200 0.0000 C 0 0 0 0 0 0 4.5200 -6.7000 0.0000 C 0 0 0 0 0 0 4.6500 -7.6600 0.0000 C 0 0 0 0 0 0 5.5400 -8.0400 0.0000 C 0 0 0 0 0 0 3.8700 -8.2500 0.0000 C 0 0 0 0 0 0 2.7400 -4.0200 0.0000 C 0 0 0 0 0 0 1.6000 -4.5600 0.0000 C 0 0 0 0 0 0 -1.9800 -3.0600 0.0000 C 0 0 0 0 0 0 -2.8800 -2.6900 0.0000 C 0 0 0 0 0 0 -1.0900 -3.4400 0.0000 C 0 0 0 0 0 0 -5.4300 -2.5800 0.0000 C 0 0 0 0 0 0 -6.2700 -2.0900 0.0000 C 0 0 0 0 0 0 -6.2800 -1.1200 0.0000 C 0 0 0 0 0 0 -5.4400 -0.6400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 34 1 0 2 3 1 0 2 31 1 0 3 4 1 0 4 5 1 0 4 29 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 1 0 7 28 1 0 7 30 1 0 8 9 1 0 8 15 1 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 1 0 12 18 1 0 13 14 1 0 13 16 1 0 13 27 1 0 14 15 1 0 16 17 1 0 16 19 1 0 17 18 1 0 19 20 1 0 19 26 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 28 29 1 0 31 32 1 0 32 33 1 0 33 34 1 0 M END > (4490) S486655 > (4490) C32H54O2 > (4490) 470.779571533203 > (4490) > (4490) 57 > (4490) B > (4490) 3 > (4490) MyriaScreenII > (4490) http://myriascreen.com/ > (4490) O1CCCCC1OC1CC2=CCC3C(C2(CC1)C)CCC1(C3CCC1C(CCCC(C)C)C)C > (4490) 2-[14-((1R)-1,5-dimethylhexyl)(2R,15R)-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0< 11,15>]heptadec-7-en-5-yloxy]-2H-3,4,5,6-tetrahydropyran > (4490) 2 > (4490) 3 > (4490) 7 > (4490) -8.26158332824707 > (4490) 12.6261377334595 > (4490) 2 > (4490) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 1 0 0 0 0 0999 V2000 -0.5700 14.3200 0.0000 C 0 0 2 0 0 0 -1.3200 14.7600 0.0000 H 0 0 0 0 0 0 0.2600 13.8400 0.0000 C 0 0 0 0 0 0 0.2600 12.8700 0.0000 C 0 0 0 0 0 0 -0.5700 12.4000 0.0000 C 0 0 0 0 0 0 -1.4000 12.8800 0.0000 C 0 0 0 0 0 0 -1.4000 13.8400 0.0000 C 0 0 0 0 0 0 -0.5700 11.4300 0.0000 C 0 0 0 0 0 0 0.2600 10.9500 0.0000 C 0 0 0 0 0 0 1.0900 11.4300 0.0000 C 0 0 0 0 0 0 1.0900 12.3900 0.0000 C 0 0 0 0 0 0 0.2600 9.7700 0.0000 C 0 0 0 0 0 0 -0.7600 9.1900 0.0000 C 0 0 0 0 0 0 -1.6000 9.6700 0.0000 C 0 0 0 0 0 0 1.0700 9.3000 0.0000 C 0 0 0 0 0 0 1.0600 8.3500 0.0000 C 0 0 0 0 0 0 0.4500 7.6100 0.0000 C 0 0 0 0 0 0 0.4500 6.6600 0.0000 C 0 0 0 0 0 0 -0.1700 5.9200 0.0000 C 0 0 0 0 0 0 0.7700 5.7500 0.0000 C 0 0 0 0 0 0 -0.5000 6.8200 0.0000 C 0 0 0 0 0 0 1.9900 9.5500 0.0000 C 0 0 0 0 0 0 1.0900 10.4700 0.0000 C 0 0 0 0 0 0 1.1000 14.3100 0.0000 C 0 0 0 0 0 0 1.1000 15.2800 0.0000 C 0 0 0 0 0 0 0.2700 15.7600 0.0000 C 0 0 0 0 0 0 -0.5600 15.2800 0.0000 C 0 0 0 0 0 0 0.2700 16.6300 0.0000 N 0 0 0 0 0 0 1.1000 17.1100 0.0000 O 0 0 0 0 0 0 1.0900 13.3500 0.0000 C 0 0 0 0 0 0 1 2 1 6 1 3 1 0 1 7 1 0 1 27 1 0 3 4 1 0 3 24 1 0 3 30 1 0 4 5 1 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 12 1 0 9 23 1 0 10 11 1 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 1 0 15 22 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 2 0 28 29 1 0 M END > (4491) S486663 > (4491) C27H47NO > (4491) 401.676330566406 > (4491) > (4491) 57 > (4491) C > (4491) 3 > (4491) MyriaScreenII > (4491) http://myriascreen.com/ > (4491) C1C2C(C3([C@@H](C1)C\C(CC3)=N\O)C)CCC1(C2CCC1C(CCCC(C)C)C)C > (4491) 14-((1R)-1,5-dimethylhexyl)(2S,7S,15R)-5-(hydroxyimino)-2,15-dimethyltetracycl o[8.7.0.0<2,7>.0<11,15>]heptadecane > (4491) 2 > (4491) 3 > (4491) 6 > (4491) -7.50229787826538 > (4491) 11.7062292098999 > (4491) 1 > (4491) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -0.5400 14.0600 0.0000 C 0 0 0 0 0 0 0.2800 13.5800 0.0000 C 0 0 0 0 0 0 0.2800 12.6300 0.0000 C 0 0 0 0 0 0 -0.5500 12.1500 0.0000 C 0 0 0 0 0 0 -1.3800 12.6300 0.0000 C 0 0 0 0 0 0 -1.3700 13.5900 0.0000 C 0 0 0 0 0 0 -0.5500 11.1900 0.0000 C 0 0 0 0 0 0 0.2700 10.7100 0.0000 C 0 0 0 0 0 0 1.1000 11.1900 0.0000 C 0 0 0 0 0 0 1.1100 12.1400 0.0000 C 0 0 0 0 0 0 0.2700 9.5400 0.0000 C 0 0 0 0 0 0 -0.7400 8.9600 0.0000 C 0 0 0 0 0 0 -1.5700 9.4400 0.0000 C 0 0 0 0 0 0 1.0800 9.0700 0.0000 C 0 0 0 0 0 0 1.0700 8.1200 0.0000 C 0 0 0 0 0 0 0.4600 7.3900 0.0000 C 0 0 0 0 0 0 0.4500 6.4300 0.0000 C 0 0 0 0 0 0 -0.1600 5.7000 0.0000 C 0 0 0 0 0 0 0.7800 5.5400 0.0000 C 0 0 0 0 0 0 -0.4900 6.6000 0.0000 C 0 0 0 0 0 0 2.0000 9.3100 0.0000 C 0 0 0 0 0 0 1.1000 10.2300 0.0000 C 0 0 0 0 0 0 1.1100 14.0600 0.0000 C 0 0 0 0 0 0 1.1200 15.0200 0.0000 C 0 0 0 0 0 0 0.2900 15.5000 0.0000 C 0 0 0 0 0 0 -0.5400 15.0200 0.0000 C 0 0 0 0 0 0 0.2900 16.3800 0.0000 O 0 0 0 0 0 0 1.1200 16.8600 0.0000 C 0 0 0 0 0 0 1.1100 13.1000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 26 1 0 2 3 1 0 2 23 1 0 2 29 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 7 13 1 0 8 9 1 0 8 11 1 0 8 22 1 0 9 10 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 14 21 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 M END > (4492) S486671 > (4492) C28H46O > (4492) 398.672637939453 > (4492) > (4492) 57 > (4492) D > (4492) 3 > (4492) MyriaScreenII > (4492) http://myriascreen.com/ > (4492) C12=CCC3C(C1(CCC(=C2)OC)C)CCC1(C3CCC1C(CCCC(C)C)C)C > (4492) 14-((1R)-1,5-dimethylhexyl)(2R,15R)-5-methoxy-2,15-dimethyltetracyclo[8.7.0.0< 2,7>.0<11,15>]heptadeca-5,7-diene > (4492) 1 > (4492) 3 > (4492) 6 > (4492) -7.72114086151123 > (4492) 12.0751600265503 > (4492) 1 > (4492) 0 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 -8.0000 7.0400 0.0000 F 0 0 0 0 0 0 -7.8300 6.0300 0.0000 C 0 0 0 0 0 0 -8.6800 5.8800 0.0000 F 0 0 0 0 0 0 -6.9700 6.1800 0.0000 F 0 0 0 0 0 0 -8.2400 4.9000 0.0000 C 0 0 0 0 0 0 -9.1000 4.7500 0.0000 O 0 0 0 0 0 0 -7.5200 4.0300 0.0000 O 0 0 0 0 0 0 -6.6600 4.1800 0.0000 C 0 0 0 0 0 0 -6.0400 3.4400 0.0000 C 0 0 0 0 0 0 -5.0900 3.6000 0.0000 C 0 0 0 0 0 0 -4.7600 4.5100 0.0000 C 0 0 0 0 0 0 -3.8100 4.6700 0.0000 C 0 0 0 0 0 0 -3.1900 3.9400 0.0000 C 0 0 0 0 0 0 -3.5300 3.0200 0.0000 C 0 0 0 0 0 0 -4.4800 2.8600 0.0000 C 0 0 0 0 0 0 -2.2400 4.0900 0.0000 C 0 0 0 0 0 0 -1.9100 5.0000 0.0000 C 0 0 0 0 0 0 -2.5300 5.7400 0.0000 C 0 0 0 0 0 0 -3.4700 5.5800 0.0000 C 0 0 0 0 0 0 -0.8100 5.1900 0.0000 C 0 0 0 0 0 0 -0.0300 4.2600 0.0000 C 0 0 0 0 0 0 -0.3500 3.3900 0.0000 C 0 0 0 0 0 0 -0.5000 6.0100 0.0000 C 0 0 0 0 0 0 0.4400 6.1600 0.0000 C 0 0 0 0 0 0 1.2700 5.6800 0.0000 C 0 0 0 0 0 0 1.8800 4.9400 0.0000 C 0 0 0 0 0 0 2.8200 5.1000 0.0000 C 0 0 0 0 0 0 3.1600 5.9900 0.0000 C 0 0 0 0 0 0 3.4300 4.3600 0.0000 C 0 0 0 0 0 0 -1.1200 6.7400 0.0000 C 0 0 0 0 0 0 -1.5800 5.8800 0.0000 C 0 0 0 0 0 0 -5.3700 5.2500 0.0000 C 0 0 0 0 0 0 -6.3200 5.0800 0.0000 C 0 0 0 0 0 0 -4.4300 5.4000 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 33 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 1 0 11 32 1 0 11 34 1 0 12 13 1 0 12 19 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 16 22 1 0 17 18 1 0 17 20 1 0 17 31 1 0 18 19 1 0 20 21 1 0 20 23 1 0 21 22 1 0 23 24 1 0 23 30 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 32 33 1 0 M END > (4493) S486701 > (4493) C29H45F3O2 > (4493) 482.670318603516 > (4493) > (4493) 57 > (4493) E > (4493) 3 > (4493) MyriaScreenII > (4493) http://myriascreen.com/ > (4493) FC(C(=O)OC1CC2=CCC3C(C2(CC1)C)CCC1(C3CCC1C(CCCC(C)C)C)C)(F)F > (4493) 14-((1R)-1,5-dimethylhexyl)(2R,15R)-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11, 15>]heptadec-7-en-5-yl 2,2,2-trifluoroacetate > (4493) 2 > (4493) 3 > (4493) 7 > (4493) -7.99452257156372 > (4493) 12.559850692749 > (4493) 2 > (4493) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 1 0 0 0 0 0999 V2000 0.8600 -0.6300 0.0000 O 0 0 0 0 0 0 1.3000 0.1300 0.0000 C 0 0 2 0 0 0 1.5600 0.7300 0.0000 H 0 0 0 0 0 0 2.3100 0.1300 0.0000 C 0 0 0 0 0 0 2.8200 1.0100 0.0000 C 0 0 0 0 0 0 2.3100 1.8900 0.0000 O 0 0 0 0 0 0 1.3000 1.8900 0.0000 C 0 0 0 0 0 0 0.8000 1.0100 0.0000 C 0 0 0 0 0 0 -0.4100 1.0100 0.0000 O 0 0 0 0 0 0 0.7300 2.8800 0.0000 C 0 0 0 0 0 0 -0.2900 2.8800 0.0000 O 0 0 0 0 0 0 -0.8000 2.0000 0.0000 C 0 0 0 0 0 0 -1.5400 2.0000 0.0000 C 0 0 0 0 0 0 -2.0500 2.8800 0.0000 C 0 0 0 0 0 0 -3.0600 2.8800 0.0000 C 0 0 0 0 0 0 -3.5600 2.0000 0.0000 C 0 0 0 0 0 0 -3.0600 1.1300 0.0000 C 0 0 0 0 0 0 -2.0500 1.1300 0.0000 C 0 0 0 0 0 0 3.5600 1.0100 0.0000 O 0 0 0 0 0 0 2.7800 -0.6700 0.0000 O 0 0 0 0 0 0 -0.2100 -0.6300 0.0000 C 0 0 0 0 0 0 -0.9400 -1.3600 0.0000 C 0 0 0 0 0 0 -0.9400 -2.3800 0.0000 C 0 0 0 0 0 0 -1.8200 -2.8800 0.0000 C 0 0 0 0 0 0 -2.7000 -2.3800 0.0000 C 0 0 0 0 0 0 -2.7000 -1.3600 0.0000 C 0 0 0 0 0 0 -1.8200 -0.8600 0.0000 C 0 0 0 0 0 0 2 1 1 0 1 21 1 0 2 3 1 6 2 4 1 0 2 8 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 19 1 0 6 7 1 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (4494) S487147 > (4494) C20H24O6 > (4494) 360.406951904297 > (4494) > (4494) 57 > (4494) F > (4494) 3 > (4494) MyriaScreenII > (4494) http://myriascreen.com/ > (4494) O([C@@H]1C(C(OC(C1O)COCc1ccccc1)O)O)Cc1ccccc1 > (4494) (4S,5S,3R,6R)-4-(phenylmethoxy)-6-[(phenylmethoxy)methyl]-2H-3,4,5,6-tetrahydr opyran-2,3,5-triol > (4494) 6 > (4494) 4 > (4494) 4 > (4494) -3.6473228931427 > (4494) 0.371177226305008 > (4494) 6 > (4494) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -4.9600 0.3200 0.0000 S 0 0 0 0 0 0 -4.9600 1.3300 0.0000 C 0 0 0 0 0 0 -4.0900 1.8300 0.0000 C 0 0 0 0 0 0 -3.2200 1.3300 0.0000 C 0 0 0 0 0 0 -3.2200 0.3200 0.0000 S 0 0 0 0 0 0 -4.0900 -0.1800 0.0000 C 0 0 0 0 0 0 -4.0900 -0.8000 0.0000 C 0 0 0 0 0 0 -3.2200 -1.3000 0.0000 C 0 0 0 0 0 0 -2.3500 -0.8000 0.0000 C 0 0 0 0 0 0 -1.4800 -1.3000 0.0000 C 0 0 0 0 0 0 -0.6000 -0.7900 0.0000 C 0 0 0 0 0 0 0.1700 -1.5600 0.0000 C 0 0 0 0 0 0 1.1400 -1.0000 0.0000 C 0 0 0 0 0 0 2.0100 -1.5000 0.0000 C 0 0 0 0 0 0 2.9500 -0.9600 0.0000 C 0 0 0 0 0 0 3.4500 -0.0900 0.0000 S 0 0 0 0 0 0 4.4600 -0.0900 0.0000 C 0 0 0 0 0 0 4.9600 -0.9600 0.0000 C 0 0 0 0 0 0 4.4600 -1.8300 0.0000 C 0 0 0 0 0 0 3.4500 -1.8300 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (4495) S489484 > (4495) C16H30S4 > (4495) 350.678192138672 > (4495) > (4495) 57 > (4495) G > (4495) 3 > (4495) MyriaScreenII > (4495) http://myriascreen.com/ > (4495) S1CCCSC1CCCCCCCCC1SCCCS1 > (4495) 2-(8-(1,3-dithian-2-yl)octyl)-1,3-dithiane > (4495) 0 > (4495) 3 > (4495) 9 > (4495) -6.29083681106567 > (4495) 8.64091682434082 > (4495) 0 > (4495) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.8700 0.9600 0.0000 C 0 0 0 0 0 0 0.8700 0.6900 0.0000 O 0 0 0 0 0 0 0.5600 1.4800 0.0000 C 0 0 0 0 0 0 0.9600 2.1600 0.0000 C 0 0 0 0 0 0 0.5600 2.8500 0.0000 C 0 0 0 0 0 0 -0.2300 2.8500 0.0000 C 0 0 0 0 0 0 -0.6200 2.1600 0.0000 C 0 0 0 0 0 0 -0.2300 1.4800 0.0000 C 0 0 0 0 0 0 -1.8400 2.1600 0.0000 C 0 0 0 0 0 0 -1.8400 -1.0200 0.0000 C 0 0 0 0 0 0 -0.4700 -1.0200 0.0000 C 0 0 0 0 0 0 -0.0700 -0.3300 0.0000 C 0 0 0 0 0 0 0.7200 -0.3300 0.0000 C 0 0 0 0 0 0 1.1100 -1.0200 0.0000 C 0 0 0 0 0 0 0.7200 -1.7000 0.0000 C 0 0 0 0 0 0 0.9600 -2.1200 0.0000 C 0 0 0 0 0 0 1.5900 -2.4900 0.0000 O 0 0 0 0 0 0 0.5200 -2.8800 0.0000 O 0 0 0 0 0 0 -0.0700 -1.7000 0.0000 C 0 0 0 0 0 0 1.6800 -1.0200 0.0000 C 0 0 0 0 0 0 1.6800 2.1600 0.0000 C 0 0 0 0 0 0 0.0100 0.9600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 22 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 21 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 19 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 20 1 0 15 16 1 0 15 19 2 0 16 17 2 0 16 18 1 0 20 21 1 0 M END > (4496) S499951 > (4496) C18H16O4 > (4496) 296.322631835938 > (4496) > (4496) 57 > (4496) H > (4496) 3 > (4496) MyriaScreenII > (4496) http://myriascreen.com/ > (4496) C(=O)(c1c2ccc(c1)CCc1ccc(c(C(=O)O)c1)CC2)O > (4496) tricyclo[8.2.2.2<4,7>]hexadeca-1(13),4(15),5,7(16),10(14),11-hexaene-5,12-dica rboxylic acid > (4496) 4 > (4496) 4 > (4496) 4 > (4496) -4.66316413879395 > (4496) 5.48009920120239 > (4496) 4 > (4496) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -2.9400 -0.2400 0.0000 N 0 0 0 0 0 0 -2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 N 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7000 0.0000 N 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 1.2600 -2.6700 0.0000 C 0 0 0 0 0 0 2.1000 -3.1500 0.0000 C 0 0 0 0 0 0 2.9400 -2.6700 0.0000 C 0 0 0 0 0 0 2.9400 -1.7000 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 1.7000 0.0000 C 0 0 0 0 0 0 0.4200 2.6700 0.0000 C 0 0 0 0 0 0 -0.4200 3.1500 0.0000 C 0 0 0 0 0 0 -1.2600 2.6700 0.0000 C 0 0 0 0 0 0 -1.2600 1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 16 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (4497) S50041 > (4497) C17H14N4 > (4497) 274.325134277344 > (4497) > (4497) 57 > (4497) A > (4497) 4 > (4497) MyriaScreenII > (4497) http://myriascreen.com/ > (4497) n1cnc2n1C(C=C(N2)c1ccccc1)c1ccccc1 > (4497) 5,7-diphenyl-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidine > (4497) 4 > (4497) 4 > (4497) 0 > (4497) -4.44147253036499 > (4497) 3.90729713439941 > (4497) 0 > (4497) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.0100 -2.4700 0.0000 O 0 0 0 0 0 0 -0.8900 -1.9600 0.0000 C 0 0 0 0 0 0 -0.8900 -0.9300 0.0000 C 0 0 0 0 0 0 0.0100 -0.4100 0.0000 C 0 0 0 0 0 0 0.8900 -0.9300 0.0000 C 0 0 0 0 0 0 0.8900 -1.9600 0.0000 C 0 0 0 0 0 0 1.7900 -2.4700 0.0000 C 0 0 0 0 0 0 2.6800 -1.9600 0.0000 C 0 0 0 0 0 0 3.4800 -2.4300 0.0000 O 0 0 0 0 0 0 2.6800 -0.9300 0.0000 C 0 0 0 0 0 0 1.7900 -0.4200 0.0000 C 0 0 0 0 0 0 0.0100 0.4100 0.0000 C 0 0 0 0 0 0 -0.8900 0.9300 0.0000 C 0 0 0 0 0 0 -0.8900 1.9600 0.0000 C 0 0 0 0 0 0 0.0100 2.4700 0.0000 C 0 0 0 0 0 0 0.9100 1.9600 0.0000 C 0 0 0 0 0 0 0.9100 0.9300 0.0000 C 0 0 0 0 0 0 1.6400 0.5100 0.0000 C 0 0 0 0 0 0 1.6400 1.3700 0.0000 O 0 0 0 0 0 0 2.5400 0.5100 0.0000 O 0 0 0 0 0 0 -1.7900 -0.4100 0.0000 C 0 0 0 0 0 0 -2.6800 -0.9300 0.0000 C 0 0 0 0 0 0 -2.6800 -1.9500 0.0000 C 0 0 0 0 0 0 -1.7900 -2.4700 0.0000 C 0 0 0 0 0 0 -3.4800 -2.4200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 2 0 2 24 1 0 3 4 1 0 3 21 1 0 4 5 2 0 4 12 1 0 5 6 1 0 5 11 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 M END > (4498) S500704 > (4498) C20H18O5 > (4498) 338.359924316406 > (4498) > (4498) 57 > (4498) B > (4498) 4 > (4498) MyriaScreenII > (4498) http://myriascreen.com/ > (4498) o1c2c(c(c3c1cc(=O)cc3)C1CCCCC1C(=O)O)ccc(c2)O > (4498) 2-(6-hydroxy-3-oxoxanthen-9-yl)cyclohexanecarboxylic acid > (4498) 5 > (4498) 4 > (4498) 4 > (4498) -4.42541027069092 > (4498) 3.96559906005859 > (4498) 5 > (4498) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.0100 -2.4700 0.0000 O 0 0 0 0 0 0 -0.8900 -1.9600 0.0000 C 0 0 0 0 0 0 -0.8900 -0.9300 0.0000 C 0 0 0 0 0 0 -0.0100 -0.4100 0.0000 C 0 0 0 0 0 0 0.8900 -0.9300 0.0000 C 0 0 0 0 0 0 0.8900 -1.9600 0.0000 C 0 0 0 0 0 0 1.7800 -2.4700 0.0000 C 0 0 0 0 0 0 2.6800 -1.9600 0.0000 C 0 0 0 0 0 0 3.4800 -2.4300 0.0000 O 0 0 0 0 0 0 2.6800 -0.9300 0.0000 C 0 0 0 0 0 0 1.7800 -0.4200 0.0000 C 0 0 0 0 0 0 -0.0100 0.4100 0.0000 C 0 0 0 0 0 0 -0.8900 0.9300 0.0000 C 0 0 0 0 0 0 -0.8900 1.9600 0.0000 C 0 0 0 0 0 0 -0.0100 2.4700 0.0000 C 0 0 0 0 0 0 0.8800 1.9600 0.0000 C 0 0 0 0 0 0 0.8800 0.9300 0.0000 C 0 0 0 0 0 0 1.5400 0.5500 0.0000 C 0 0 0 0 0 0 1.5400 1.4200 0.0000 O 0 0 0 0 0 0 2.5700 0.5500 0.0000 O 0 0 0 0 0 0 -1.7800 -0.4100 0.0000 C 0 0 0 0 0 0 -2.6800 -0.9300 0.0000 C 0 0 0 0 0 0 -2.6800 -1.9500 0.0000 C 0 0 0 0 0 0 -1.7800 -2.4700 0.0000 C 0 0 0 0 0 0 -3.4800 -2.4200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 2 0 2 24 1 0 3 4 1 0 3 21 1 0 4 5 2 0 4 12 1 0 5 6 1 0 5 11 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 M END > (4499) S500720 > (4499) C20H16O5 > (4499) 336.344055175781 > (4499) > (4499) 57 > (4499) C > (4499) 4 > (4499) MyriaScreenII > (4499) http://myriascreen.com/ > (4499) o1c2c(c(c3c1cc(=O)cc3)C1CC=CCC1C(=O)O)ccc(c2)O > (4499) 6-(6-hydroxy-3-oxoxanthen-9-yl)cyclohex-3-enecarboxylic acid > (4499) 5 > (4499) 4 > (4499) 4 > (4499) -4.33354806900024 > (4499) 3.69632339477539 > (4499) 5 > (4499) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 16 0 0 0 0 0 0 0 0999 V2000 1.4300 0.9800 0.0000 C 0 0 0 0 0 0 0.6100 1.4500 0.0000 C 0 0 0 0 0 0 -0.2000 0.9800 0.0000 C 0 0 0 0 0 0 -0.2000 0.0400 0.0000 C 0 0 0 0 0 0 0.6100 -0.4300 0.0000 C 0 0 0 0 0 0 1.4300 0.0400 0.0000 C 0 0 0 0 0 0 2.3100 -0.3000 0.0000 C 0 0 0 0 0 0 3.2000 0.1200 0.0000 C 0 0 0 0 0 0 3.2000 0.9800 0.0000 C 0 0 0 0 0 0 1.0300 0.5500 0.0000 C 0 0 0 0 0 0 -0.1900 -0.8800 0.0000 O 0 0 0 0 0 0 0.5000 -1.5300 0.0000 C 0 0 0 0 0 0 1.3700 -1.9100 0.0000 C 0 0 0 0 0 0 1.4800 -2.8400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 11 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 2 0 11 12 1 0 12 13 1 0 13 14 2 0 M END > (4500) S502693 > (4500) C13H18O > (4500) 190.28532409668 > (4500) > (4500) 57 > (4500) D > (4500) 4 > (4500) MyriaScreenII > (4500) http://myriascreen.com/ > (4500) C1C2C3C(C(C2)C1OCC=C)CC=C3 > (4500) 8-prop-2-enyloxytricyclo[5.2.1.0<2,6>]dec-3-ene > (4500) 1 > (4500) 4 > (4500) 3 > (4500) -4.23507213592529 > (4500) 4.37693166732788 > (4500) 1 > (4500) 0 $$$$ 12131116032D http://www.chemnavigator.com 10 11 0 0 0 0 0 0 0 0999 V2000 -0.7900 -0.1900 0.0000 O 0 0 0 0 0 0 -1.6000 0.2800 0.0000 C 0 0 0 0 0 0 -1.6000 1.0600 0.0000 C 0 0 0 0 0 0 0.0300 1.0600 0.0000 N 0 0 0 0 0 0 0.0300 0.2800 0.0000 C 0 0 0 0 0 0 0.8100 -0.1700 0.0000 O 0 0 0 0 0 0 1.6000 0.2800 0.0000 C 0 0 0 0 0 0 1.6000 1.0600 0.0000 C 0 0 0 0 0 0 0.0300 -0.6000 0.0000 C 0 0 0 0 0 0 0.8200 -1.0600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 1 0 9 10 1 0 M END > (4501) S502715 > (4501) C7H13NO2 > (4501) 143.185760498047 > (4501) > (4501) 57 > (4501) E > (4501) 4 > (4501) MyriaScreenII > (4501) http://myriascreen.com/ > (4501) O1CCN2C1(OCC2)CC > (4501) 7a-ethyl-2H,3H,5H,6H-1,3-oxazolidino[2,3-b]1,3-oxazolidine > (4501) 3 > (4501) 4 > (4501) 1 > (4501) -2.54100513458252 > (4501) -0.281557232141495 > (4501) 2 > (4501) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -0.3800 0.9400 0.0000 C 0 0 0 0 0 0 -0.3800 1.7800 0.0000 C 0 0 0 0 0 0 1.4400 1.7800 0.0000 C 0 0 0 0 0 0 1.4400 0.9300 0.0000 C 0 0 0 0 0 0 0.5400 0.4200 0.0000 C 0 0 0 0 0 0 -0.0200 -0.1500 0.0000 C 0 0 0 0 0 0 0.4500 -0.9700 0.0000 C 0 0 0 0 0 0 -0.0200 -1.7800 0.0000 C 0 0 0 0 0 0 -0.9600 -1.7800 0.0000 C 0 0 0 0 0 0 -1.4400 -0.9700 0.0000 C 0 0 0 0 0 0 -0.9600 -0.1500 0.0000 C 0 0 0 0 0 0 1.2100 -0.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 12 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 M END > (4502) S504661 > (4502) C11H14O > (4502) 162.231567382813 > (4502) > (4502) 57 > (4502) F > (4502) 4 > (4502) MyriaScreenII > (4502) http://myriascreen.com/ > (4502) C1CCCC1(c1ccccc1)O > (4502) 1-phenylcyclopentan-1-ol > (4502) 1 > (4502) 4 > (4502) 1 > (4502) -3.71326422691345 > (4502) 3.41655325889587 > (4502) 1 > (4502) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -1.3700 0.7600 0.0000 S 0 0 0 0 0 0 -1.3700 1.6900 0.0000 O 0 0 0 0 0 0 -1.3700 -0.1300 0.0000 O 0 0 0 0 0 0 -0.3900 0.7600 0.0000 C 0 0 0 0 0 0 0.1400 1.6800 0.0000 C 0 0 0 0 0 0 1.1900 1.6800 0.0000 C 0 0 0 0 0 0 1.7100 0.7600 0.0000 C 0 0 0 0 0 0 1.1900 -0.1500 0.0000 C 0 0 0 0 0 0 0.1400 -0.1500 0.0000 C 0 0 0 0 0 0 1.5500 -0.7800 0.0000 N 0 0 0 0 0 0 2.6000 -0.7700 0.0000 O 0 0 0 0 0 0 1.0300 -1.6900 0.0000 O 0 0 0 0 0 0 2.5000 0.7600 0.0000 N 0 0 0 0 0 0 3.0200 1.6700 0.0000 N 0 0 0 0 0 0 -2.5000 0.7600 0.0000 C 0 0 0 0 0 0 -3.0200 1.6700 0.0000 F 0 0 0 0 0 0 -3.0200 -0.1500 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 3 2 0 1 4 1 0 1 15 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 13 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 12 2 0 13 14 1 0 15 16 1 0 15 17 1 0 M CHG 2 10 1 11 -1 M END > (4503) S505188 > (4503) C7H7F2N3O4S > (4503) 267.213195800781 > (4503) > (4503) 57 > (4503) G > (4503) 4 > (4503) MyriaScreenII > (4503) http://myriascreen.com/ > (4503) S(=O)(=O)(c1ccc(c(c1)[N+]([O-])=O)NN)C(F)F > (4503) 4-[(difluoromethyl)sulfonyl]-2-nitrophenylhydrazine > (4503) 7 > (4503) 4 > (4503) 2 > (4503) -2.71805024147034 > (4503) 0.257451176643372 > (4503) 4 > (4503) 3 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -2.6600 0.8000 0.0000 Cl 0 0 0 0 0 0 -1.6100 0.1900 0.0000 C 0 0 0 0 0 0 -1.6100 -0.8300 0.0000 C 0 0 0 0 0 0 -0.7100 -1.3500 0.0000 C 0 0 0 0 0 0 0.1800 -0.8300 0.0000 C 0 0 0 0 0 0 1.0700 -1.3500 0.0000 N 0 0 0 0 0 0 1.9700 -0.8300 0.0000 C 0 0 0 0 0 0 1.9700 0.1900 0.0000 C 0 0 0 0 0 0 1.0700 0.7200 0.0000 C 0 0 0 0 0 0 0.1800 0.2000 0.0000 C 0 0 0 0 0 0 -0.7100 0.7200 0.0000 C 0 0 0 0 0 0 1.0700 1.3500 0.0000 O 0 0 0 0 0 0 2.6600 -1.2300 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 11 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 7 13 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 1 0 M END > (4504) S505498 > (4504) C10H8ClNO > (4504) 193.632354736328 > (4504) > (4504) 57 > (4504) H > (4504) 4 > (4504) MyriaScreenII > (4504) http://myriascreen.com/ > (4504) Clc1ccc2nc(cc(c2c1)O)C > (4504) 6-chloro-2-methylquinolin-4-ol > (4504) 2 > (4504) 4 > (4504) 1 > (4504) -3.46704053878784 > (4504) 2.44487643241882 > (4504) 1 > (4504) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 0.0200 1.3700 0.0000 C 0 0 0 0 0 0 0.0200 2.2700 0.0000 O 0 0 0 0 0 0 0.0200 0.6900 0.0000 C 0 0 0 0 0 0 0.9400 0.1600 0.0000 C 0 0 0 0 0 0 0.9400 -0.9100 0.0000 C 0 0 0 0 0 0 0.0200 -1.4300 0.0000 C 0 0 0 0 0 0 -0.9000 -0.9100 0.0000 C 0 0 0 0 0 0 -0.9000 0.1500 0.0000 C 0 0 0 0 0 0 -1.6900 -1.3100 0.0000 O 0 0 0 0 0 0 -2.7500 -1.3400 0.0000 C 0 0 0 0 0 0 -3.2900 -2.2700 0.0000 C 0 0 0 0 0 0 -3.5100 -0.5900 0.0000 C 0 0 0 0 0 0 1.6500 -1.3200 0.0000 O 0 0 0 0 0 0 2.5800 -0.7900 0.0000 C 0 0 0 0 0 0 3.5100 -1.3200 0.0000 C 0 0 0 0 0 0 2.5800 0.2800 0.0000 C 0 0 0 0 0 0 0.9500 1.3700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 17 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 13 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 13 14 1 0 14 15 1 0 14 16 1 0 M END > (4505) S506915 > (4505) C13H18O4 > (4505) 238.28352355957 > (4505) > (4505) 57 > (4505) A > (4505) 5 > (4505) MyriaScreenII > (4505) http://myriascreen.com/ > (4505) C(=O)(c1cc(cc(c1)OC(C)C)OC(C)C)O > (4505) 3,5-bis(methylethoxy)benzoic acid > (4505) 4 > (4505) 4 > (4505) 5 > (4505) -4.09031343460083 > (4505) 3.94762539863586 > (4505) 4 > (4505) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.3300 -0.3100 0.0000 N 0 0 0 0 0 0 -1.4500 0.2000 0.0000 C 0 0 0 0 0 0 -1.4500 1.2200 0.0000 C 0 0 0 0 0 0 -2.3300 1.7300 0.0000 C 0 0 0 0 0 0 -3.2100 1.2200 0.0000 C 0 0 0 0 0 0 -3.2100 0.2000 0.0000 C 0 0 0 0 0 0 -0.9100 -0.3300 0.0000 C 0 0 0 0 0 0 0.0100 -0.3300 0.0000 N 0 0 0 0 0 0 0.9800 -0.3300 0.0000 C 0 0 0 0 0 0 1.4500 0.4700 0.0000 C 0 0 0 0 0 0 2.3300 -0.0400 0.0000 N 0 0 0 0 0 0 3.2100 0.4700 0.0000 C 0 0 0 0 0 0 3.2100 1.5000 0.0000 C 0 0 0 0 0 0 2.3300 2.0000 0.0000 C 0 0 0 0 0 0 1.4500 1.5000 0.0000 C 0 0 0 0 0 0 0.0100 -1.4900 0.0000 C 0 0 0 0 0 0 0.8900 -2.0000 0.0000 C 0 0 0 0 0 0 1.7700 -1.4900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 8 16 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 17 18 1 0 M END > (4506) S507083 > (4506) C14H17N3O > (4506) 243.30859375 > (4506) > (4506) 57 > (4506) B > (4506) 5 > (4506) MyriaScreenII > (4506) http://myriascreen.com/ > (4506) n1ccccc1CN(Cc1ncccc1)CCO > (4506) 2-[bis(2-pyridylmethyl)amino]ethan-1-ol > (4506) 4 > (4506) 4 > (4506) 6 > (4506) -3.08064699172974 > (4506) -0.24904502928257 > (4506) 1 > (4506) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -3.1900 0.6400 0.0000 N 0 0 0 0 0 0 -1.5200 0.6400 0.0000 N 0 0 0 0 0 0 -1.5200 -0.1700 0.0000 C 0 0 0 0 0 0 -2.3300 -0.6400 0.0000 S 0 0 0 0 0 0 -3.1900 -0.1500 0.0000 C 0 0 0 0 0 0 -0.9700 -0.4900 0.0000 N 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.4600 0.3100 0.0000 N 0 0 0 0 0 0 1.5800 -0.1600 0.0000 C 0 0 0 0 0 0 1.5800 0.6300 0.0000 N 0 0 0 0 0 0 3.1900 0.6300 0.0000 N 0 0 0 0 0 0 3.1900 -0.1600 0.0000 C 0 0 0 0 0 0 2.3900 -0.6300 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 12 13 1 0 M END > (4507) S51005 > (4507) C5H4N6S2 > (4507) 212.259201049805 > (4507) > (4507) 57 > (4507) C > (4507) 5 > (4507) MyriaScreenII > (4507) http://myriascreen.com/ > (4507) n1csc(n1)/N=C/Nc1nncs1 > (4507) ((1Z)-2-(1,3,4-thiadiazol-2-yl)-2-azavinyl)-1,3,4-thiadiazol-2-ylamine > (4507) 6 > (4507) 4 > (4507) 0 > (4507) -2.58195042610168 > (4507) -0.512256562709808 > (4507) 0 > (4507) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0400 -1.0200 0.0000 N 0 0 0 0 0 0 -0.9800 -0.4800 0.0000 C 0 0 0 0 0 0 -0.9800 0.6200 0.0000 C 0 0 0 0 0 0 -0.0400 1.1600 0.0000 C 0 0 0 0 0 0 0.9000 0.6200 0.0000 N 0 0 0 0 0 0 0.9000 -0.4800 0.0000 C 0 0 0 0 0 0 1.6400 -0.9100 0.0000 S 0 0 0 0 0 0 -0.5700 1.9500 0.0000 C 0 0 0 0 0 0 0.6000 1.8300 0.0000 C 0 0 0 0 0 0 -1.6400 -0.9400 0.0000 C 0 0 0 0 0 0 -0.0400 -1.9500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 11 1 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 1 0 4 8 1 0 4 9 1 0 5 6 2 0 6 7 1 0 M END > (4508) S510777 > (4508) C7H13N3S > (4508) 171.26643371582 > (4508) > (4508) 57 > (4508) D > (4508) 5 > (4508) MyriaScreenII > (4508) http://myriascreen.com/ > (4508) N1(C(=CC(N=C1S)(C)C)C)N > (4508) 3-amino-4,6,6-trimethyl-3,6-dihydropyrimidine-2-thiol > (4508) 3 > (4508) 4 > (4508) 1 > (4508) -3.34655690193176 > (4508) 2.48204660415649 > (4508) 0 > (4508) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -3.8500 -0.4200 0.0000 O 0 0 0 0 0 0 -3.4200 -1.1600 0.0000 C 0 0 0 0 0 0 -2.3300 -1.1600 0.0000 C 0 0 0 0 0 0 -1.9100 -0.4400 0.0000 N 0 0 0 0 0 0 -2.3500 0.3300 0.0000 C 0 0 0 0 0 0 -3.4200 0.3300 0.0000 C 0 0 0 0 0 0 -0.8900 -0.4400 0.0000 C 0 0 0 0 0 0 0.5000 -0.4400 0.0000 C 0 0 0 0 0 0 1.5300 -0.4400 0.0000 C 0 0 0 0 0 0 1.5300 0.4100 0.0000 O 0 0 0 0 0 0 2.5200 -0.4400 0.0000 O 0 0 0 0 0 0 2.9700 0.3300 0.0000 C 0 0 0 0 0 0 3.8500 0.3300 0.0000 C 0 0 0 0 0 0 0.5000 0.4100 0.0000 C 0 0 0 0 0 0 -0.8000 1.1600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 3 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 14 15 3 0 M END > (4509) S51196 > (4509) C10H14N2O3 > (4509) 210.232833862305 > (4509) > (4509) 57 > (4509) E > (4509) 5 > (4509) MyriaScreenII > (4509) http://myriascreen.com/ > (4509) O1CCN(CC1)\C=C(/C(=O)OCC)C#N > (4509) ethyl 2-cyano-3-morpholin-4-ylprop-2-enoate > (4509) 5 > (4509) 4 > (4509) 3 > (4509) -2.90645837783813 > (4509) -3.29496487975121E-02 > (4509) 3 > (4509) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 0.5300 -2.1500 0.0000 N 0 0 0 0 0 0 -0.3900 -1.6300 0.0000 C 0 0 0 0 0 0 -0.3900 -0.5700 0.0000 C 0 0 0 0 0 0 0.5300 -0.0400 0.0000 C 0 0 0 0 0 0 1.4400 -0.5700 0.0000 C 0 0 0 0 0 0 1.4400 -1.6300 0.0000 C 0 0 0 0 0 0 2.2200 -2.0800 0.0000 O 0 0 0 0 0 0 0.5300 0.5700 0.0000 C 0 0 0 0 0 0 -0.3900 1.1000 0.0000 C 0 0 0 0 0 0 -0.3900 2.1500 0.0000 C 0 0 0 0 0 0 0.5300 2.6800 0.0000 C 0 0 0 0 0 0 1.4400 2.1500 0.0000 C 0 0 0 0 0 0 1.4400 1.1000 0.0000 C 0 0 0 0 0 0 -1.3100 -0.0400 0.0000 C 0 0 0 0 0 0 -2.2200 -0.5700 0.0000 C 0 0 0 0 0 0 -2.2200 -1.6200 0.0000 C 0 0 0 0 0 0 -1.3100 -2.1500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 2 0 2 17 1 0 3 4 1 0 3 14 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (4510) S512257 > (4510) C15H17NO > (4510) 227.306121826172 > (4510) > (4510) 57 > (4510) F > (4510) 5 > (4510) MyriaScreenII > (4510) http://myriascreen.com/ > (4510) [nH]1c2c(c(cc1=O)C1CCCCC1)cccc2 > (4510) 4-cyclohexylhydroquinolin-2-one > (4510) 2 > (4510) 4 > (4510) 1 > (4510) -4.34106588363647 > (4510) 4.49075269699097 > (4510) 1 > (4510) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.7500 -0.6500 0.0000 N 0 0 0 0 0 0 -0.8500 -0.1400 0.0000 C 0 0 0 0 0 0 -0.8500 0.9100 0.0000 C 0 0 0 0 0 0 -1.7500 1.4300 0.0000 C 0 0 0 0 0 0 -2.6500 0.9100 0.0000 C 0 0 0 0 0 0 -2.6500 -0.1400 0.0000 C 0 0 0 0 0 0 -0.1900 -0.5200 0.0000 N 0 0 0 0 0 0 0.5800 -0.5200 0.0000 C 0 0 0 0 0 0 1.1000 0.3800 0.0000 C 0 0 0 0 0 0 2.1300 0.3800 0.0000 C 0 0 0 0 0 0 2.6500 -0.5300 0.0000 C 0 0 0 0 0 0 2.1300 -1.4300 0.0000 C 0 0 0 0 0 0 1.1000 -1.4300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (4511) S512419 > (4511) C11H16N2 > (4511) 176.261520385742 > (4511) > (4511) 57 > (4511) G > (4511) 5 > (4511) MyriaScreenII > (4511) http://myriascreen.com/ > (4511) n1ccccc1NC1CCCCC1 > (4511) cyclohexyl-2-pyridylamine > (4511) 2 > (4511) 4 > (4511) 1 > (4511) -3.47370076179504 > (4511) 2.26577520370483 > (4511) 0 > (4511) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.7500 -0.3700 0.0000 S 0 0 0 0 0 0 -2.6700 0.1600 0.0000 C 0 0 0 0 0 0 -2.6700 1.0300 0.0000 C 0 0 0 0 0 0 -0.8400 1.0300 0.0000 C 0 0 0 0 0 0 -0.8400 0.1600 0.0000 C 0 0 0 0 0 0 -0.2200 -0.2000 0.0000 C 0 0 0 0 0 0 -0.2200 0.6400 0.0000 S 0 0 0 0 0 0 0.7500 -0.2000 0.0000 N 0 0 0 0 0 0 1.2200 0.6300 0.0000 C 0 0 0 0 0 0 2.1900 0.6300 0.0000 C 0 0 0 0 0 0 2.6700 -0.2000 0.0000 O 0 0 0 0 0 0 2.1900 -1.0300 0.0000 C 0 0 0 0 0 0 1.2200 -1.0300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (4512) S512486 > (4512) C9H11NOS2 > (4512) 213.324478149414 > (4512) > (4512) 57 > (4512) H > (4512) 5 > (4512) MyriaScreenII > (4512) http://myriascreen.com/ > (4512) s1c(C(=S)N2CCOCC2)ccc1 > (4512) morpholin-4-yl-2-thienylmethane-1-thione > (4512) 2 > (4512) 4 > (4512) 1 > (4512) -3.47506380081177 > (4512) 1.77419257164001 > (4512) 1 > (4512) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -2.4100 0.0300 0.0000 O 0 0 0 0 0 0 -1.6600 0.0300 0.0000 C 0 0 0 0 0 0 -0.9900 0.7100 0.0000 N 0 0 0 0 0 0 -0.9900 1.6500 0.0000 C 0 0 0 0 0 0 -0.0100 2.2200 0.0000 N 0 0 0 0 0 0 0.9800 1.6500 0.0000 C 0 0 0 0 0 0 0.9800 0.9200 0.0000 N 0 0 0 0 0 0 -0.0200 0.6000 0.0000 C 0 0 0 0 0 0 -0.0200 -0.4500 0.0000 C 0 0 0 0 0 0 -1.0400 -1.0400 0.0000 N 0 0 0 0 0 0 -1.0400 -1.6600 0.0000 C 0 0 0 0 0 0 -0.0100 -2.2500 0.0000 N 0 0 0 0 0 0 0.9800 -1.6900 0.0000 C 0 0 0 0 0 0 0.9800 -0.7800 0.0000 N 0 0 0 0 0 0 1.5900 0.0700 0.0000 C 0 0 0 0 0 0 2.4100 0.0700 0.0000 O 0 0 0 0 0 0 -0.0100 -3.1600 0.0000 C 0 0 0 0 0 0 0.9000 -3.6800 0.0000 C 0 0 0 0 0 0 1.8100 -3.1600 0.0000 O 0 0 0 0 0 0 -0.0100 3.1600 0.0000 C 0 0 0 0 0 0 0.9000 3.6800 0.0000 C 0 0 0 0 0 0 1.8100 3.1600 0.0000 O 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 10 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 5 20 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 2 0 17 18 1 0 18 19 1 0 20 21 1 0 21 22 1 0 M END > (4513) S51366 > (4513) C12H20N6O4 > (4513) 312.328826904297 > (4513) > (4513) 57 > (4513) A > (4513) 6 > (4513) MyriaScreenII > (4513) http://myriascreen.com/ > (4513) O=C1N2CN(CN3C2C2N1CN(CN2C3=O)CCO)CCO > (4513) 3,9-bis(2-hydroxyethyl)-1,3,5,7,9,11-hexaazatetracyclo[9.2.1.0<5,13>.0<7,12>]t etradecane-6,14-dione > (4513) 10 > (4513) 4 > (4513) 4 > (4513) -2.42962694168091 > (4513) -2.83766436576843 > (4513) 4 > (4513) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 2.4600 2.3700 0.0000 O 0 0 0 0 0 0 2.4600 1.7600 0.0000 C 0 0 0 0 0 0 1.4400 1.1800 0.0000 C 0 0 0 0 0 0 0.5900 1.6800 0.0000 C 0 0 0 0 0 0 -0.2600 1.1800 0.0000 C 0 0 0 0 0 0 -0.2600 0.2000 0.0000 C 0 0 0 0 0 0 -1.1100 -0.2900 0.0000 C 0 0 0 0 0 0 -1.1100 -1.2700 0.0000 C 0 0 0 0 0 0 -1.9600 -1.7600 0.0000 C 0 0 0 0 0 0 -2.8100 -1.2600 0.0000 C 0 0 0 0 0 0 -2.8100 -0.2900 0.0000 C 0 0 0 0 0 0 -1.9600 0.2000 0.0000 C 0 0 0 0 0 0 -3.5800 -0.8100 0.0000 O 0 0 0 0 0 0 -0.2600 -1.7600 0.0000 C 0 0 0 0 0 0 0.5900 -1.2800 0.0000 C 0 0 0 0 0 0 0.5900 -0.2900 0.0000 C 0 0 0 0 0 0 1.4400 0.2000 0.0000 C 0 0 0 0 0 0 3.5900 0.2000 0.0000 C 0 0 0 0 0 0 3.5900 1.1200 0.0000 C 0 0 0 0 0 0 -0.2600 -2.3700 0.0000 O 0 0 0 0 0 0 -1.1100 -2.2900 0.0000 O 0 0 0 0 0 0 -1.1100 0.4800 0.0000 C 0 0 0 0 0 0 1.4400 2.0300 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 19 1 0 3 4 1 0 3 17 1 0 3 23 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 16 1 0 7 8 1 0 7 12 1 0 7 22 1 0 8 9 1 0 8 14 1 0 8 21 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 14 15 1 0 14 20 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (4514) S517976 > (4514) C19H30O4 > (4514) 322.444793701172 > (4514) > (4514) 57 > (4514) B > (4514) 6 > (4514) MyriaScreenII > (4514) http://myriascreen.com/ > (4514) O=C1C2(CCC3C4(C(CC(CC4)O)(C(CC3C2CC1)O)O)C)C > (4514) (7R)-5,7,8-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadecan -14-one > (4514) 4 > (4514) 4 > (4514) 2 > (4514) -4.1871075630188 > (4514) 2.91583824157715 > (4514) 4 > (4514) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 2.1000 1.7800 0.0000 C 0 0 0 0 0 0 2.1000 2.2700 0.0000 O 0 0 0 0 0 0 2.1000 0.7500 0.0000 C 0 0 0 0 0 0 1.1800 0.2200 0.0000 C 0 0 0 0 0 0 0.3700 0.7000 0.0000 C 0 0 0 0 0 0 -0.4400 0.2200 0.0000 C 0 0 0 0 0 0 -0.4400 -0.7200 0.0000 C 0 0 0 0 0 0 -1.2600 -1.1800 0.0000 C 0 0 0 0 0 0 -1.2600 -2.1200 0.0000 C 0 0 0 0 0 0 -0.4400 -2.5900 0.0000 C 0 0 0 0 0 0 0.3600 -2.1300 0.0000 C 0 0 0 0 0 0 0.3700 -1.1900 0.0000 C 0 0 0 0 0 0 1.1800 -0.7200 0.0000 C 0 0 0 0 0 0 3.1700 -0.7200 0.0000 C 0 0 0 0 0 0 3.1700 0.1300 0.0000 C 0 0 0 0 0 0 -2.0800 -2.5900 0.0000 C 0 0 0 0 0 0 -2.8900 -2.1200 0.0000 C 0 0 0 0 0 0 -2.8900 -1.1800 0.0000 C 0 0 0 0 0 0 -2.0800 -0.7200 0.0000 C 0 0 0 0 0 0 -3.6100 -1.7000 0.0000 O 0 0 0 0 0 0 -1.2600 -0.3800 0.0000 C 0 0 0 0 0 0 1.1800 1.0100 0.0000 C 0 0 0 0 0 0 3.6100 0.7500 0.0000 O 0 0 0 0 0 0 3.1600 1.7800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 24 1 0 3 4 1 0 3 15 1 0 3 23 1 0 4 5 1 0 4 13 1 0 4 22 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 19 1 0 8 21 1 0 9 10 2 0 9 16 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 17 20 1 0 18 19 1 0 M END > (4515) S518034 > (4515) C21H32O3 > (4515) 332.483276367188 > (4515) > (4515) 57 > (4515) C > (4515) 6 > (4515) MyriaScreenII > (4515) http://myriascreen.com/ > (4515) C(=O)(C1(C2(CCC3C4(C(=CCC3C2CC1)CC(CC4)O)C)C)O)C > (4515) (14R)-14-acetyl-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]h eptadec-7-ene > (4515) 3 > (4515) 4 > (4515) 2 > (4515) -5.0421929359436 > (4515) 5.20654630661011 > (4515) 3 > (4515) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.4900 1.9700 0.0000 O 0 0 0 0 0 0 -0.4900 1.0500 0.0000 C 0 0 0 0 0 0 -0.4900 0.2300 0.0000 C 0 0 0 0 0 0 -1.4400 -0.3200 0.0000 C 0 0 0 0 0 0 -1.4400 -1.4200 0.0000 C 0 0 0 0 0 0 -0.4900 -1.9700 0.0000 C 0 0 0 0 0 0 0.4600 -1.4300 0.0000 C 0 0 0 0 0 0 0.4600 -0.3200 0.0000 C 0 0 0 0 0 0 1.2900 0.1500 0.0000 C 0 0 0 0 0 0 1.2900 -0.8400 0.0000 O 0 0 0 0 0 0 2.2600 0.1500 0.0000 O 0 0 0 0 0 0 1.1900 -1.8400 0.0000 C 0 0 0 0 0 0 -2.2600 -1.9000 0.0000 C 0 0 0 0 0 0 0.4700 1.0500 0.0000 O 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 14 1 0 3 4 1 0 3 8 2 0 4 5 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > (4516) S520098 > (4516) C10H14O4 > (4516) 198.218765258789 > (4516) > (4516) 57 > (4516) D > (4516) 6 > (4516) MyriaScreenII > (4516) http://myriascreen.com/ > (4516) O=C(C=1CC(CC(C1C(=O)O)C)C)O > (4516) 3,5-dimethylcyclohex-1-ene-1,2-dicarboxylic acid > (4516) 4 > (4516) 4 > (4516) 4 > (4516) -3.14707636833191 > (4516) 2.21584963798523 > (4516) 4 > (4516) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.4000 0.8500 0.0000 C 0 0 0 0 0 0 -1.4000 -0.0500 0.0000 O 0 0 0 0 0 0 -0.3000 0.8500 0.0000 N 0 0 0 0 0 0 0.4800 0.8500 0.0000 C 0 0 0 0 0 0 0.9900 1.7300 0.0000 C 0 0 0 0 0 0 2.0000 1.7300 0.0000 C 0 0 0 0 0 0 2.5000 0.8500 0.0000 C 0 0 0 0 0 0 2.0000 -0.0200 0.0000 C 0 0 0 0 0 0 0.9900 -0.0200 0.0000 C 0 0 0 0 0 0 0.4800 -0.8900 0.0000 C 0 0 0 0 0 0 0.9900 -1.7600 0.0000 C 0 0 0 0 0 0 2.0000 -1.7600 0.0000 C 0 0 0 0 0 0 2.5000 -0.8900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 M END > (4517) S520292 > (4517) C11H13NO > (4517) 175.230361938477 > (4517) > (4517) 57 > (4517) E > (4517) 6 > (4517) MyriaScreenII > (4517) http://myriascreen.com/ > (4517) C(=O)NC1CCCc2ccccc12 > (4517) N-(1,2,3,4-tetrahydronaphthyl)carboxamide > (4517) 2 > (4517) 4 > (4517) 1 > (4517) -3.59256339073181 > (4517) 2.82664561271667 > (4517) 1 > (4517) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -2.5900 0.9300 0.0000 O 0 0 0 0 0 0 -1.9400 0.4600 0.0000 C 0 0 0 0 0 0 -1.0100 1.0000 0.0000 N 0 0 0 0 0 0 -0.0900 0.4600 0.0000 C 0 0 0 0 0 0 -0.0900 -0.6100 0.0000 N 0 0 0 0 0 0 -1.0100 -1.1400 0.0000 N 0 0 0 0 0 0 -1.9400 -0.6100 0.0000 C 0 0 0 0 0 0 -2.5300 -0.9500 0.0000 O 0 0 0 0 0 0 -1.0100 -2.0500 0.0000 C 0 0 0 0 0 0 -0.0900 -2.5900 0.0000 C 0 0 0 0 0 0 0.8300 -2.0500 0.0000 O 0 0 0 0 0 0 0.7400 -1.0900 0.0000 C 0 0 0 0 0 0 1.6600 -0.5600 0.0000 C 0 0 0 0 0 0 2.5900 -1.0900 0.0000 O 0 0 0 0 0 0 0.5900 0.8300 0.0000 O 0 0 0 0 0 0 -1.0100 2.0500 0.0000 C 0 0 0 0 0 0 -0.0900 2.5900 0.0000 C 0 0 0 0 0 0 0.8300 2.0500 0.0000 O 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 7 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 15 2 0 5 6 1 0 5 12 1 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 16 17 1 0 17 18 1 0 M END > (4518) S521043 > (4518) C9H15N3O6 > (4518) 261.234710693359 > (4518) > (4518) 57 > (4518) F > (4518) 6 > (4518) MyriaScreenII > (4518) http://myriascreen.com/ > (4518) O=c1n(c(n(n(c1=O)CCO)CCO)=O)CCO > (4518) 1,2,4-tris(2-hydroxyethyl)-1,2,4-triazaperhydroine-3,5,6-trione > (4518) 9 > (4518) 4 > (4518) 9 > (4518) -1.34888648986816 > (4518) -5.07619094848633 > (4518) 6 > (4518) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -1.5600 -1.5300 0.0000 O 0 0 0 0 0 0 -0.6600 -1.0000 0.0000 C 0 0 0 0 0 0 -0.0100 -1.3900 0.0000 O 0 0 0 0 0 0 -0.6600 -0.2200 0.0000 C 0 0 0 0 0 0 -0.0100 0.6500 0.0000 C 0 0 0 0 0 0 -0.0100 1.5300 0.0000 O 0 0 0 0 0 0 0.9300 0.6500 0.0000 O 0 0 0 0 0 0 1.4300 1.5000 0.0000 C 0 0 0 0 0 0 2.4100 1.5000 0.0000 C 0 0 0 0 0 0 -2.4100 -0.2200 0.0000 C 0 0 0 0 0 0 -2.4100 -1.0300 0.0000 C 0 0 0 0 0 0 0.3600 -0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -1.1000 0.0000 C 0 0 0 0 0 0 1.8200 -1.1200 0.0000 C 0 0 0 0 0 0 2.3300 -0.2800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 10 1 0 4 12 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (4519) S521175 > (4519) C11H18O4 > (4519) 214.261520385742 > (4519) > (4519) 57 > (4519) G > (4519) 6 > (4519) MyriaScreenII > (4519) http://myriascreen.com/ > (4519) O1C(=O)C(C(=O)OCC)(CC1)CCCC > (4519) ethyl 3-butyl-2-oxo-3,4,5-trihydrofuran-3-carboxylate > (4519) 4 > (4519) 4 > (4519) 6 > (4519) -3.65275859832764 > (4519) 2.46070122718811 > (4519) 4 > (4519) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -1.7500 -1.4000 0.0000 O 0 0 0 0 0 0 -0.8300 -0.8600 0.0000 C 0 0 0 0 0 0 -0.6000 -0.9900 0.0000 O 0 0 0 0 0 0 -0.8300 -0.0700 0.0000 C 0 0 0 0 0 0 -0.0400 0.7100 0.0000 C 0 0 0 0 0 0 0.7100 0.7100 0.0000 O 0 0 0 0 0 0 -0.0400 1.6800 0.0000 O 0 0 0 0 0 0 0.8200 2.1800 0.0000 C 0 0 0 0 0 0 0.8200 3.1800 0.0000 C 0 0 0 0 0 0 -2.6200 -0.0700 0.0000 C 0 0 0 0 0 0 -2.6200 -0.8900 0.0000 C 0 0 0 0 0 0 0.0200 -0.5700 0.0000 C 0 0 0 0 0 0 0.8900 -0.0700 0.0000 C 0 0 0 0 0 0 1.7500 -0.5800 0.0000 C 0 0 0 0 0 0 2.6200 -0.0800 0.0000 C 0 0 0 0 0 0 1.7500 -1.5800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 10 1 0 4 12 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 M END > (4520) S521299 > (4520) C12H20O4 > (4520) 228.28840637207 > (4520) > (4520) 57 > (4520) H > (4520) 6 > (4520) MyriaScreenII > (4520) http://myriascreen.com/ > (4520) O1C(=O)C(C(=O)OCC)(CC1)CCC(C)C > (4520) ethyl 3-(3-methylbutyl)-2-oxo-3,4,5-trihydrofuran-3-carboxylate > (4520) 4 > (4520) 4 > (4520) 6 > (4520) -3.88377785682678 > (4520) 2.95779514312744 > (4520) 4 > (4520) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.9700 -0.8800 0.0000 C 0 0 0 0 0 0 -2.9700 -1.8800 0.0000 C 0 0 0 0 0 0 -2.1100 -2.3800 0.0000 C 0 0 0 0 0 0 -1.2500 -1.8800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.8800 0.0000 C 0 0 0 0 0 0 -2.1100 -0.3800 0.0000 C 0 0 0 0 0 0 -0.3800 -0.3900 0.0000 N 0 0 0 0 0 0 -0.3800 0.6200 0.0000 S 0 0 0 0 0 0 -0.3700 1.6200 0.0000 O 0 0 0 0 0 0 -1.3800 0.6200 0.0000 O 0 0 0 0 0 0 0.6200 0.6200 0.0000 C 0 0 0 0 0 0 1.2100 -0.1900 0.0000 S 0 0 0 0 0 0 2.1600 0.1200 0.0000 C 0 0 0 0 0 0 2.1600 1.1200 0.0000 N 0 0 0 0 0 0 1.2100 1.4300 0.0000 C 0 0 0 0 0 0 0.9000 2.3800 0.0000 C 0 0 0 0 0 0 2.9700 -0.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 1 0 M END > (4521) ST094729 > (4521) C11H18N2O2S2 > (4521) 274.408203125 > (4521) > (4521) 57 > (4521) A > (4521) 7 > (4521) MyriaScreenII > (4521) http://myriascreen.com/ > (4521) C1CCCC(NS(=O)(=O)c2sc(nc2C)C)C1 > (4521) [(2,4-dimethyl(1,3-thiazol-5-yl))sulfonyl]cyclohexylamine > (4521) 4 > (4521) 4 > (4521) 2 > (4521) -4.05111980438232 > (4521) 3.05198454856873 > (4521) 2 > (4521) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4400 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4400 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2600 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 N 0 0 0 0 0 0 0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 2.1600 -1.7600 0.0000 O 0 0 0 0 0 0 0.4300 1.2600 0.0000 C 0 0 0 0 0 0 1.2900 1.7500 0.0000 N 0 0 0 0 0 0 1.2900 2.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 11 1 0 13 14 2 0 14 15 1 0 M END > (4522) ST094732 > (4522) C11H10N2O2 > (4522) 202.212677001953 > (4522) > (4522) 57 > (4522) B > (4522) 7 > (4522) MyriaScreenII > (4522) http://myriascreen.com/ > (4522) c1cc2c(cc(n(c2cc1)C)=O)/C=N\O > (4522) 4-((hydroxyimino)methyl)-1-methylhydroquinolin-2-one > (4522) 4 > (4522) 4 > (4522) 2 > (4522) -3.22421169281006 > (4522) 1.36930191516876 > (4522) 2 > (4522) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 2.1400 0.7600 0.0000 S 0 0 0 0 0 0 1.2800 1.2500 0.0000 N 0 0 0 0 0 0 0.4200 0.7500 0.0000 C 0 0 0 0 0 0 0.4200 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4500 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3100 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3100 0.7400 0.0000 C 0 0 0 0 0 0 -0.4500 1.2500 0.0000 C 0 0 0 0 0 0 -0.4600 2.2400 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 O 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4500 -1.7500 0.0000 C 0 0 0 0 0 0 0.4200 -2.2400 0.0000 C 0 0 0 0 0 0 -1.3100 -2.2400 0.0000 C 0 0 0 0 0 0 2.6600 1.6100 0.0000 O 0 0 0 0 0 0 1.6400 -0.1300 0.0000 O 0 0 0 0 0 0 3.0300 0.2300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 16 2 0 1 17 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 12 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 1 0 10 11 1 0 12 13 1 0 12 14 1 0 M END > (4523) ST094734 > (4523) C12H19NO3S > (4523) 257.353790283203 > (4523) > (4523) 57 > (4523) C > (4523) 7 > (4523) MyriaScreenII > (4523) http://myriascreen.com/ > (4523) S(Nc1cc(C(C)C)c(cc1C)OC)(=O)(=O)C > (4523) [4-methoxy-2-methyl-5-(methylethyl)phenyl](methylsulfonyl)amine > (4523) 4 > (4523) 4 > (4523) 2 > (4523) -3.92437982559204 > (4523) 2.75347638130188 > (4523) 3 > (4523) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 0.8000 0.1700 0.0000 S 0 0 0 0 0 0 0.0600 -0.7800 0.0000 N 0 0 0 0 0 0 -0.8300 -0.7800 0.0000 C 0 0 0 0 0 0 -1.2700 -1.5500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5400 0.0000 C 0 0 0 0 0 0 -2.5200 -2.4000 0.0000 N 0 0 0 0 0 0 -3.3400 -2.6500 0.0000 C 0 0 0 0 0 0 -4.0600 -2.1400 0.0000 C 0 0 0 0 0 0 -4.1600 -1.2900 0.0000 C 0 0 0 0 0 0 -3.5000 -0.6400 0.0000 C 0 0 0 0 0 0 -2.6100 -0.7800 0.0000 C 0 0 0 0 0 0 -2.1700 -0.0100 0.0000 C 0 0 0 0 0 0 -1.2700 -0.0100 0.0000 C 0 0 0 0 0 0 -4.8600 -2.5300 0.0000 C 0 0 0 0 0 0 -4.9200 -3.4100 0.0000 C 0 0 0 0 0 0 -4.1900 -3.9100 0.0000 C 0 0 0 0 0 0 -3.4000 -3.5300 0.0000 C 0 0 0 0 0 0 -1.9200 -3.0600 0.0000 C 0 0 0 0 0 0 -2.1900 -3.9100 0.0000 O 0 0 0 0 0 0 -1.0400 -2.8800 0.0000 C 0 0 0 0 0 0 1.5300 1.1000 0.0000 C 0 0 0 0 0 0 1.1100 2.2200 0.0000 C 0 0 0 0 0 0 1.8400 3.1400 0.0000 C 0 0 0 0 0 0 3.0000 2.9800 0.0000 C 0 0 0 0 0 0 3.7300 3.9100 0.0000 S 0 0 0 0 0 0 4.9200 3.7200 0.0000 C 0 0 0 0 0 0 3.4700 1.8700 0.0000 C 0 0 0 0 0 0 2.7300 0.9100 0.0000 C 0 0 0 0 0 0 1.7400 -0.5700 0.0000 O 0 0 0 0 0 0 -0.1400 0.9100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 29 2 0 1 30 2 0 2 3 1 0 3 4 1 0 3 13 2 0 4 5 2 0 5 6 1 0 5 11 1 0 6 7 1 0 6 18 1 0 7 8 2 0 7 17 1 0 8 9 1 0 8 14 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 18 20 1 0 21 22 2 0 21 28 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 1 0 27 28 2 0 M END > (4524) ST094736 > (4524) C23H22N2O3S2 > (4524) 438.571350097656 > (4524) > (4524) 57 > (4524) D > (4524) 7 > (4524) MyriaScreenII > (4524) http://myriascreen.com/ > (4524) S(Nc1cc2N(c3c(cccc3)CCc2cc1)C(=O)C)(c1ccc(cc1)SC)(=O)=O > (4524) 5-acetyl-3-{[(4-methylthiophenyl)sulfonyl]amino}-10H,11H-dibenzo[b,f]azepine > (4524) 5 > (4524) 4 > (4524) 0 > (4524) -5.73900747299194 > (4524) 5.75640535354614 > (4524) 3 > (4524) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.1100 1.1000 0.0000 C 0 0 0 0 0 0 -1.3600 0.1300 0.0000 C 0 0 0 0 0 0 -2.3300 -0.1200 0.0000 C 0 0 0 0 0 0 -3.0300 0.5900 0.0000 O 0 0 0 0 0 0 -4.0000 0.3300 0.0000 C 0 0 0 0 0 0 -2.5900 -1.0900 0.0000 C 0 0 0 0 0 0 -1.8900 -1.8000 0.0000 C 0 0 0 0 0 0 -0.9300 -1.5500 0.0000 C 0 0 0 0 0 0 -0.6600 -0.5800 0.0000 C 0 0 0 0 0 0 -0.1400 1.3500 0.0000 N 0 0 0 0 0 0 0.7300 0.8600 0.0000 C 0 0 0 0 0 0 1.5900 1.3600 0.0000 C 0 0 0 0 0 0 2.4600 0.8600 0.0000 C 0 0 0 0 0 0 2.4600 -0.1500 0.0000 C 0 0 0 0 0 0 3.4000 -0.4500 0.0000 C 0 0 0 0 0 0 4.0000 0.3600 0.0000 O 0 0 0 0 0 0 3.4000 1.1700 0.0000 C 0 0 0 0 0 0 3.6600 -1.4200 0.0000 O 0 0 0 0 0 0 1.5900 -0.6500 0.0000 C 0 0 0 0 0 0 0.7300 -0.1500 0.0000 C 0 0 0 0 0 0 -1.8100 1.8000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 21 2 0 2 3 1 0 2 9 2 0 3 4 1 0 3 6 2 0 4 5 1 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 11 20 2 0 12 13 2 0 13 14 1 0 13 17 1 0 14 15 1 0 14 19 2 0 15 16 1 0 15 18 2 0 16 17 1 0 19 20 1 0 M END > (4525) ST094754 > (4525) C16H13NO4 > (4525) 283.283569335938 > (4525) > (4525) 57 > (4525) E > (4525) 7 > (4525) MyriaScreenII > (4525) http://myriascreen.com/ > (4525) C(c1c(OC)cccc1)(Nc1cc2COC(c2cc1)=O)=O > (4525) (2-methoxyphenyl)-N-(1-oxo(3-hydroisobenzofuran-5-yl))carboxamide > (4525) 5 > (4525) 4 > (4525) 2 > (4525) -4.12554264068604 > (4525) 3.28680229187012 > (4525) 4 > (4525) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.7700 -0.8900 0.0000 C 0 0 0 0 0 0 -1.6400 -1.3800 0.0000 C 0 0 0 0 0 0 -2.5100 -0.8900 0.0000 C 0 0 0 0 0 0 -2.5100 0.1100 0.0000 F 0 0 0 0 0 0 -3.3900 -1.3800 0.0000 C 0 0 0 0 0 0 -3.3900 -2.3800 0.0000 C 0 0 0 0 0 0 -2.5100 -2.8800 0.0000 C 0 0 0 0 0 0 -1.6400 -2.3800 0.0000 C 0 0 0 0 0 0 -0.7700 0.1100 0.0000 N 0 0 0 0 0 0 0.1300 0.6400 0.0000 C 0 0 0 0 0 0 1.0000 0.1400 0.0000 C 0 0 0 0 0 0 1.8500 0.6400 0.0000 C 0 0 0 0 0 0 1.8500 1.6300 0.0000 C 0 0 0 0 0 0 2.8100 1.9200 0.0000 C 0 0 0 0 0 0 3.3900 1.1000 0.0000 O 0 0 0 0 0 0 2.8100 0.3300 0.0000 C 0 0 0 0 0 0 3.1200 2.8800 0.0000 O 0 0 0 0 0 0 1.0000 2.1300 0.0000 C 0 0 0 0 0 0 0.1300 1.6300 0.0000 C 0 0 0 0 0 0 0.0900 -1.3800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 20 2 0 2 3 2 0 2 8 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 2 0 10 19 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 13 18 1 0 14 15 1 0 14 17 2 0 15 16 1 0 18 19 2 0 M END > (4526) ST094762 > (4526) C15H10FNO3 > (4526) 271.247741699219 > (4526) > (4526) 57 > (4526) F > (4526) 7 > (4526) MyriaScreenII > (4526) http://myriascreen.com/ > (4526) C(c1c(F)cccc1)(Nc1cc2COC(c2cc1)=O)=O > (4526) (2-fluorophenyl)-N-(1-oxo(3-hydroisobenzofuran-5-yl))carboxamide > (4526) 4 > (4526) 4 > (4526) 1 > (4526) -4.01730155944824 > (4526) 3.26201295852661 > (4526) 3 > (4526) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.9600 0.9900 0.0000 C 0 0 0 0 0 0 0.9600 -0.0100 0.0000 C 0 0 0 0 0 0 1.9100 -0.3300 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 N 0 0 0 0 0 0 1.9200 1.2900 0.0000 S 0 0 0 0 0 0 2.1600 -1.2900 0.0000 N 0 0 0 0 0 0 0.0900 -0.5100 0.0000 C 0 0 0 0 0 0 -0.7700 0.0000 0.0000 C 0 0 0 0 0 0 -0.7700 1.0000 0.0000 C 0 0 0 0 0 0 0.1000 1.5000 0.0000 C 0 0 0 0 0 0 -1.6400 -0.5000 0.0000 N 0 0 0 0 0 0 -1.6400 -1.5000 0.0000 O 0 0 0 0 0 0 -2.5000 0.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 2 0 2 3 1 0 2 7 2 0 3 4 2 0 3 6 1 0 4 5 1 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 11 12 1 0 11 13 2 0 M CHG 2 11 1 12 -1 M END > (4527) ST094764 > (4527) C7H5N3O2S > (4527) 195.201721191406 > (4527) > (4527) 57 > (4527) G > (4527) 7 > (4527) MyriaScreenII > (4527) http://myriascreen.com/ > (4527) c12ccc(cc2c(ns1)N)[N+]([O-])=O > (4527) 5-nitrobenzo[d]isothiazole-3-ylamine > (4527) 5 > (4527) 4 > (4527) 0 > (4527) -3.37088942527771 > (4527) 2.36986780166626 > (4527) 2 > (4527) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.1600 1.5800 0.0000 C 0 0 0 0 0 0 -0.4600 0.7700 0.0000 C 0 0 0 0 0 0 -1.3900 1.0700 0.0000 C 0 0 0 0 0 0 -1.3900 2.0900 0.0000 C 0 0 0 0 0 0 -0.4200 2.3600 0.0000 S 0 0 0 0 0 0 -2.2500 2.5800 0.0000 C 0 0 0 0 0 0 -3.1100 2.0600 0.0000 C 0 0 0 0 0 0 -3.1100 1.0700 0.0000 C 0 0 0 0 0 0 -2.2500 0.5700 0.0000 C 0 0 0 0 0 0 -0.2000 -0.1900 0.0000 N 0 0 0 0 0 0 0.7600 -0.4400 0.0000 C 0 0 0 0 0 0 1.0100 -1.3900 0.0000 C 0 0 0 0 0 0 1.9700 -1.6700 0.0000 C 0 0 0 0 0 0 2.6800 -0.9600 0.0000 C 0 0 0 0 0 0 2.2400 -2.6500 0.0000 C 0 0 0 0 0 0 1.5200 -3.3700 0.0000 C 0 0 0 0 0 0 0.5600 -3.0800 0.0000 C 0 0 0 0 0 0 0.3100 -2.1000 0.0000 C 0 0 0 0 0 0 1.4600 0.2700 0.0000 O 0 0 0 0 0 0 1.1500 1.5900 0.0000 C 0 0 0 0 0 0 1.6600 0.7300 0.0000 O 0 0 0 0 0 0 1.6200 2.4800 0.0000 O 0 0 0 0 0 0 2.6400 2.4900 0.0000 C 0 0 0 0 0 0 3.1100 3.3700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 19 2 0 12 13 1 0 12 18 2 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 M END > (4528) ST094770 > (4528) C19H21NO3S > (4528) 343.446685791016 > (4528) > (4528) 57 > (4528) H > (4528) 7 > (4528) MyriaScreenII > (4528) http://myriascreen.com/ > (4528) c1(c(c2CCCCc2s1)NC(c1c(C)cccc1)=O)C(=O)OCC > (4528) ethyl 3-[(2-methylphenyl)carbonylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene-2- carboxylate > (4528) 4 > (4528) 4 > (4528) 4 > (4528) -5.22581577301025 > (4528) 5.72571182250977 > (4528) 3 > (4528) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.3000 1.1800 0.0000 N 0 0 0 0 0 0 -1.2800 1.1800 0.0000 C 0 0 0 0 0 0 -1.7900 0.3100 0.0000 C 0 0 0 0 0 0 -1.2700 -0.5700 0.0000 C 0 0 0 0 0 0 -0.2700 -0.5700 0.0000 N 0 0 0 0 0 0 0.2100 0.2800 0.0000 C 0 0 0 0 0 0 1.2000 0.5000 0.0000 C 0 0 0 0 0 0 1.2700 1.4900 0.0000 C 0 0 0 0 0 0 0.3800 1.8900 0.0000 N 0 0 0 0 0 0 2.1600 1.9900 0.0000 C 0 0 0 0 0 0 2.1600 3.0000 0.0000 O 0 0 0 0 0 0 3.0200 1.4900 0.0000 N 0 0 0 0 0 0 -1.7900 -1.4300 0.0000 C 0 0 0 0 0 0 -1.4000 -2.3400 0.0000 S 0 0 0 0 0 0 -2.1900 -3.0000 0.0000 C 0 0 0 0 0 0 -3.0200 -2.4700 0.0000 C 0 0 0 0 0 0 -2.7700 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7700 2.0400 0.0000 C 0 0 0 0 0 0 -2.2800 2.9100 0.0000 Cl 0 0 0 0 0 0 -0.9100 2.5400 0.0000 F 0 0 0 0 0 0 -2.6500 1.5300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 2 0 4 13 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 12 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 18 20 1 0 18 21 1 0 M END > (4529) ST094772 > (4529) C12H7ClF2N4OS > (4529) 328.729431152344 > (4529) > (4529) 57 > (4529) A > (4529) 8 > (4529) MyriaScreenII > (4529) http://myriascreen.com/ > (4529) n12c(cc(nc1cc(n2)C(=O)N)c1sccc1)C(Cl)(F)F > (4529) 7-(chlorodifluoromethyl)-5-(2-thienyl)-8-hydropyrazolo[1,5-a]pyrimidine-2-carb oxamide > (4529) 5 > (4529) 4 > (4529) 3 > (4529) -3.81463956832886 > (4529) 2.46882963180542 > (4529) 1 > (4529) 2 $$$$ 12131116032D http://www.chemnavigator.com 37 42 0 0 0 0 0 0 0 0999 V2000 0.3800 -0.4200 0.0000 C 0 0 0 0 0 0 -0.4900 -0.4200 0.0000 C 0 0 0 0 0 0 -0.4900 1.1700 0.0000 C 0 0 0 0 0 0 -1.3000 1.1700 0.0000 C 0 0 0 0 0 0 -1.8600 0.3700 0.0000 N 0 0 0 0 0 0 -1.3000 -0.4200 0.0000 C 0 0 0 0 0 0 -1.7100 -1.2800 0.0000 O 0 0 0 0 0 0 -2.8500 0.3700 0.0000 C 0 0 0 0 0 0 -3.3300 -0.4700 0.0000 C 0 0 0 0 0 0 -4.3600 -0.4700 0.0000 C 0 0 0 0 0 0 -4.8500 0.4000 0.0000 C 0 0 0 0 0 0 -4.3300 1.2500 0.0000 C 0 0 0 0 0 0 -3.3300 1.2400 0.0000 C 0 0 0 0 0 0 -1.7400 2.0100 0.0000 O 0 0 0 0 0 0 0.3800 1.1700 0.0000 C 0 0 0 0 0 0 0.8500 0.3800 0.0000 N 0 0 0 0 0 0 0.7900 2.0400 0.0000 C 0 0 0 0 0 0 0.2300 2.8700 0.0000 C 0 0 0 0 0 0 -0.6900 2.8700 0.0000 C 0 0 0 0 0 0 0.6600 3.7700 0.0000 C 0 0 0 0 0 0 1.3900 -0.4200 0.0000 C 0 0 0 0 0 0 1.8400 -1.2400 0.0000 N 0 0 0 0 0 0 1.3400 -2.0200 0.0000 C 0 0 0 0 0 0 0.3800 -2.0200 0.0000 C 0 0 0 0 0 0 -0.1500 -2.9000 0.0000 C 0 0 0 0 0 0 0.3600 -3.7700 0.0000 C 0 0 0 0 0 0 1.3500 -3.7700 0.0000 C 0 0 0 0 0 0 1.8700 -2.9000 0.0000 C 0 0 0 0 0 0 2.8400 -1.2400 0.0000 C 0 0 0 0 0 0 3.3400 -0.3700 0.0000 C 0 0 0 0 0 0 4.3400 -0.3600 0.0000 C 0 0 0 0 0 0 4.8500 -1.2100 0.0000 F 0 0 0 0 0 0 4.8300 0.5100 0.0000 C 0 0 0 0 0 0 4.3300 1.3700 0.0000 C 0 0 0 0 0 0 3.3400 1.3600 0.0000 C 0 0 0 0 0 0 2.8400 0.4800 0.0000 C 0 0 0 0 0 0 1.9500 0.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 21 1 0 1 24 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 14 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 21 22 1 0 21 37 2 0 22 23 1 0 22 29 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 29 30 1 0 30 31 2 0 30 36 1 0 31 32 1 0 31 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 M END > (4530) ST094775 > (4530) C30H28FN3O3 > (4530) 497.569152832031 > (4530) > (4530) 57 > (4530) B > (4530) 8 > (4530) MyriaScreenII > (4530) http://myriascreen.com/ > (4530) N1(C(C2C3(C(N(Cc4c(F)cccc4)c4c3cccc4)=O)NC(CC(C)C)C2C1=O)=O)c1ccccc1 > (4530) 9-[(2-fluorophenyl)methyl]-4-(2-methylpropyl)-2-phenylspiro[2,4,5,6,3a,6a-hexa hydro-2,5-diazapentalene-6,3'-indoline]-1,3,10-trione > (4530) 6 > (4530) 3 > (4530) 4 > (4530) -6.54826641082764 > (4530) 7.46679639816284 > (4530) 3 > (4530) 1 $$$$ 12131116032D http://www.chemnavigator.com 35 40 0 0 0 0 0 0 0 0999 V2000 0.9300 0.7000 0.0000 C 0 0 0 0 0 0 0.9300 1.5900 0.0000 C 0 0 0 0 0 0 1.7200 2.0600 0.0000 C 0 0 0 0 0 0 1.7200 3.0300 0.0000 C 0 0 0 0 0 0 0.0700 3.0200 0.0000 N 0 0 0 0 0 0 0.0700 2.0700 0.0000 C 0 0 0 0 0 0 -0.8000 1.5700 0.0000 O 0 0 0 0 0 0 -0.8100 3.5200 0.0000 C 0 0 0 0 0 0 -0.8100 4.5100 0.0000 C 0 0 0 0 0 0 0.0400 5.0100 0.0000 C 0 0 0 0 0 0 0.0400 6.0000 0.0000 C 0 0 0 0 0 0 -0.8100 6.5300 0.0000 C 0 0 0 0 0 0 -1.6700 6.0200 0.0000 C 0 0 0 0 0 0 -1.6700 5.0100 0.0000 C 0 0 0 0 0 0 2.5800 3.5200 0.0000 O 0 0 0 0 0 0 2.5500 1.6100 0.0000 C 0 0 0 0 0 0 2.5500 0.6900 0.0000 N 0 0 0 0 0 0 3.4000 2.0500 0.0000 C 0 0 0 0 0 0 0.9300 -0.1600 0.0000 C 0 0 0 0 0 0 0.1300 -0.6200 0.0000 N 0 0 0 0 0 0 -0.6300 -0.1700 0.0000 C 0 0 0 0 0 0 -0.6300 0.6900 0.0000 C 0 0 0 0 0 0 -1.3900 1.1200 0.0000 C 0 0 0 0 0 0 -2.1500 0.6900 0.0000 C 0 0 0 0 0 0 -2.1500 -0.1700 0.0000 C 0 0 0 0 0 0 -1.3900 -0.6200 0.0000 C 0 0 0 0 0 0 0.1300 -1.5400 0.0000 C 0 0 0 0 0 0 0.9900 -2.0300 0.0000 C 0 0 0 0 0 0 1.0000 -3.0200 0.0000 C 0 0 0 0 0 0 0.1400 -3.5200 0.0000 Cl 0 0 0 0 0 0 1.8600 -3.5100 0.0000 C 0 0 0 0 0 0 2.7400 -3.0100 0.0000 C 0 0 0 0 0 0 2.7400 -2.0300 0.0000 C 0 0 0 0 0 0 1.8300 -1.5400 0.0000 C 0 0 0 0 0 0 1.1800 -0.3500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 19 1 0 1 22 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 15 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 16 17 1 0 16 18 1 0 19 20 1 0 19 35 2 0 20 21 1 0 20 27 1 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 27 28 1 0 28 29 2 0 28 34 1 0 29 30 1 0 29 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 M END > (4531) ST094776 > (4531) C28H24ClN3O3 > (4531) 485.969665527344 > (4531) > (4531) 57 > (4531) C > (4531) 8 > (4531) MyriaScreenII > (4531) http://myriascreen.com/ > (4531) N1(C(C2C3(C(N(Cc4c(Cl)cccc4)c4c3cccc4)=O)NC(C)C2C1=O)=O)Cc1ccccc1 > (4531) 9-[(2-chlorophenyl)methyl]-4-methyl-2-benzylspiro[2,4,5,6,3a,6a-hexahydro-2,5- diazapentalene-6,3'-indoline]-1,3,10-trione > (4531) 6 > (4531) 3 > (4531) 3 > (4531) -6.25011587142944 > (4531) 6.79232740402222 > (4531) 3 > (4531) 1 $$$$ 12131116032D http://www.chemnavigator.com 35 40 0 0 0 0 0 0 0 0999 V2000 -0.1700 0.1700 0.0000 C 0 0 0 0 0 0 0.1300 1.1000 0.0000 C 0 0 0 0 0 0 1.1100 1.1000 0.0000 C 0 0 0 0 0 0 1.4100 2.0300 0.0000 C 0 0 0 0 0 0 0.6200 2.6100 0.0000 N 0 0 0 0 0 0 -0.1700 2.0300 0.0000 C 0 0 0 0 0 0 -1.0200 2.5200 0.0000 O 0 0 0 0 0 0 0.6200 3.5900 0.0000 C 0 0 0 0 0 0 2.2600 2.5200 0.0000 O 0 0 0 0 0 0 1.4100 0.1700 0.0000 C 0 0 0 0 0 0 0.6200 -0.4100 0.0000 N 0 0 0 0 0 0 2.2600 -0.3200 0.0000 C 0 0 0 0 0 0 3.1100 0.1700 0.0000 C 0 0 0 0 0 0 3.1100 1.1400 0.0000 C 0 0 0 0 0 0 3.9700 1.6400 0.0000 C 0 0 0 0 0 0 4.8100 1.1400 0.0000 C 0 0 0 0 0 0 4.8100 0.1700 0.0000 C 0 0 0 0 0 0 3.9700 -0.3200 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7800 0.0000 C 0 0 0 0 0 0 -1.3800 -1.0300 0.0000 N 0 0 0 0 0 0 -2.0700 -0.3400 0.0000 C 0 0 0 0 0 0 -1.8200 0.6100 0.0000 C 0 0 0 0 0 0 -2.5100 1.3000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0400 0.0000 C 0 0 0 0 0 0 -3.7100 0.1000 0.0000 C 0 0 0 0 0 0 -3.0200 -0.6000 0.0000 C 0 0 0 0 0 0 -1.8700 -1.8900 0.0000 C 0 0 0 0 0 0 -1.3600 -2.7400 0.0000 C 0 0 0 0 0 0 -1.8400 -3.5900 0.0000 C 0 0 0 0 0 0 -2.8300 -3.6100 0.0000 Cl 0 0 0 0 0 0 -1.3400 -4.4400 0.0000 C 0 0 0 0 0 0 -0.3600 -4.4300 0.0000 C 0 0 0 0 0 0 0.1300 -3.5700 0.0000 C 0 0 0 0 0 0 -0.3800 -2.7200 0.0000 C 0 0 0 0 0 0 0.0700 -1.6300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 19 1 0 1 22 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 19 35 2 0 20 21 1 0 20 27 1 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 27 28 1 0 28 29 1 0 28 34 2 0 29 30 1 0 29 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 M END > (4532) ST094778 > (4532) C28H24ClN3O3 > (4532) 485.969665527344 > (4532) > (4532) 57 > (4532) D > (4532) 8 > (4532) MyriaScreenII > (4532) http://myriascreen.com/ > (4532) N1(C(C2(C3C(C(=O)N(C3=O)C)C(N2)Cc2ccccc2)c2c1cccc2)=O)Cc1c(Cl)cccc1 > (4532) 9-[(2-chlorophenyl)methyl]-2-methyl-4-benzylspiro[2,4,5,6,3a,6a-hexahydro-2,5- diazapentalene-6,3'-indoline]-1,3,10-trione > (4532) 6 > (4532) 3 > (4532) 3 > (4532) -6.28257656097412 > (4532) 6.90270185470581 > (4532) 3 > (4532) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 1.3400 0.5800 0.0000 C 0 0 0 0 0 0 1.3400 1.5500 0.0000 C 0 0 0 0 0 0 0.3900 0.9800 0.0000 C 0 0 0 0 0 0 0.9200 2.2400 0.0000 Br 0 0 0 0 0 0 2.0500 1.7400 0.0000 Br 0 0 0 0 0 0 1.9100 -0.2700 0.0000 C 0 0 0 0 0 0 1.4400 -1.1700 0.0000 N 0 0 0 0 0 0 0.4500 -1.1900 0.0000 C 0 0 0 0 0 0 -0.1300 -0.3600 0.0000 N 0 0 0 0 0 0 -1.1500 -0.6700 0.0000 C 0 0 0 0 0 0 -1.1500 -1.7100 0.0000 C 0 0 0 0 0 0 -0.1300 -2.0200 0.0000 S 0 0 0 0 0 0 -2.0500 -2.2400 0.0000 C 0 0 0 0 0 0 -2.9500 -1.7100 0.0000 C 0 0 0 0 0 0 -2.9500 -0.6700 0.0000 C 0 0 0 0 0 0 -2.0500 -0.1400 0.0000 C 0 0 0 0 0 0 2.9500 -0.1700 0.0000 O 0 0 0 0 0 0 2.1900 0.7700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 4 1 0 2 5 1 0 6 7 1 0 6 17 2 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (4533) ST094788 > (4533) C12H10Br2N2OS > (4533) 390.098266601563 > (4533) > (4533) 57 > (4533) E > (4533) 8 > (4533) MyriaScreenII > (4533) http://myriascreen.com/ > (4533) C1(C(C1)(C(Nc1nc2ccccc2s1)=O)C)(Br)Br > (4533) N-benzothiazol-2-yl(2,2-dibromo-1-methylcyclopropyl)carboxamide > (4533) 3 > (4533) 4 > (4533) 1 > (4533) -4.67090845108032 > (4533) 4.84691762924194 > (4533) 1 > (4533) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 0.4200 -1.2800 0.0000 C 0 0 0 0 0 0 0.1100 -0.3200 0.0000 C 0 0 0 0 0 0 0.7700 0.4200 0.0000 N 0 0 0 0 0 0 1.7500 0.2100 0.0000 C 0 0 0 0 0 0 2.0600 -0.7400 0.0000 N 0 0 0 0 0 0 1.3900 -1.4800 0.0000 C 0 0 0 0 0 0 1.7000 -2.4300 0.0000 O 0 0 0 0 0 0 3.0400 -0.9500 0.0000 N 0 0 0 0 0 0 2.4200 0.9600 0.0000 C 0 0 0 0 0 0 3.4200 0.8500 0.0000 O 0 0 0 0 0 0 3.8200 1.7600 0.0000 C 0 0 0 0 0 0 3.0800 2.4300 0.0000 C 0 0 0 0 0 0 2.2100 1.9300 0.0000 C 0 0 0 0 0 0 -0.8900 -0.3200 0.0000 C 0 0 0 0 0 0 -1.2000 -1.2800 0.0000 C 0 0 0 0 0 0 -0.4000 -1.8700 0.0000 S 0 0 0 0 0 0 -2.1800 -1.4800 0.0000 N 0 0 0 0 0 0 -2.8500 -0.7400 0.0000 C 0 0 0 0 0 0 -2.5400 0.2100 0.0000 C 0 0 0 0 0 0 -1.5600 0.4200 0.0000 C 0 0 0 0 0 0 -1.2600 1.3700 0.0000 C 0 0 0 0 0 0 -1.9200 2.1100 0.0000 O 0 0 0 0 0 0 -2.9000 1.9000 0.0000 C 0 0 0 0 0 0 -3.8200 -0.9500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 1 0 6 7 2 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 20 2 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (4534) ST094789 > (4534) C16H14N4O3S > (4534) 342.378326416016 > (4534) > (4534) 57 > (4534) F > (4534) 8 > (4534) MyriaScreenII > (4534) http://myriascreen.com/ > (4534) c12c(nc(n(c1=O)N)c1occc1)c1c(cc(nc1s2)C)COC > (4534) 3-amino-2-(2-furyl)-9-(methoxymethyl)-7-methyl-3-hydropyrimidino[4',5'-5,4]thi opheno[2,3-b]pyridin-4-one > (4534) 7 > (4534) 4 > (4534) 3 > (4534) -3.8009717464447 > (4534) 1.20292842388153 > (4534) 3 > (4534) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 1.7200 -0.7500 0.0000 N 0 0 0 0 0 0 0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 0.8600 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 N 0 0 0 0 0 0 2.5900 0.7500 0.0000 C 0 0 0 0 0 0 2.5900 -0.2600 0.0000 C 0 0 0 0 0 0 3.4500 -0.7600 0.0000 C 0 0 0 0 0 0 4.3300 -0.2700 0.0000 C 0 0 0 0 0 0 4.3300 0.7400 0.0000 C 0 0 0 0 0 0 3.4600 1.2400 0.0000 C 0 0 0 0 0 0 1.7300 2.2500 0.0000 O 0 0 0 0 0 0 0.0000 1.2600 0.0000 C 0 0 0 0 0 0 -0.8600 0.7500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7400 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 N 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 N 0 0 0 0 0 0 -2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -2.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 F 0 0 0 0 0 0 1.7100 -1.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 12 1 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 22 1 0 20 21 1 0 M CHG 4 1 1 4 1 11 -1 24 -1 M END > (4535) ST094790 > (4535) C17H21FN4O2 > (4535) 332.377899169922 > (4535) > (4535) 57 > (4535) G > (4535) 8 > (4535) MyriaScreenII > (4535) http://myriascreen.com/ > (4535) [n+]1(c2c(cc(F)c(c2)N2CCN(CC2)C)[n+](c2c1CCCC2)[O-])[O-] > (4535) 2-fluoro-3-(4-methylpiperazinyl)-6,7,8,9-tetrahydrophenazine-5,10-diol > (4535) 6 > (4535) 4 > (4535) 0 > (4535) -3.62750601768494 > (4535) 0.237471550703049 > (4535) 2 > (4535) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.3300 -2.2200 0.0000 C 0 0 0 0 0 0 -0.2200 -1.4400 0.0000 C 0 0 0 0 0 0 0.1700 -0.5100 0.0000 N 0 0 0 0 0 0 1.1800 -0.4200 0.0000 C 0 0 0 0 0 0 1.7600 -1.2600 0.0000 N 0 0 0 0 0 0 1.3400 -2.1500 0.0000 C 0 0 0 0 0 0 1.9100 -2.9600 0.0000 O 0 0 0 0 0 0 1.6000 0.4900 0.0000 C 0 0 0 0 0 0 2.5800 0.5800 0.0000 C 0 0 0 0 0 0 3.0100 1.4700 0.0000 C 0 0 0 0 0 0 2.4500 2.3100 0.0000 C 0 0 0 0 0 0 1.4700 2.2100 0.0000 C 0 0 0 0 0 0 1.0500 1.3100 0.0000 C 0 0 0 0 0 0 2.8400 3.2100 0.0000 O 0 0 0 0 0 0 3.8100 3.2900 0.0000 C 0 0 0 0 0 0 -1.1800 -1.7300 0.0000 C 0 0 0 0 0 0 -1.1800 -2.7400 0.0000 C 0 0 0 0 0 0 -0.2200 -3.0600 0.0000 S 0 0 0 0 0 0 -2.0400 -3.2600 0.0000 N 0 0 0 0 0 0 -2.9400 -2.7700 0.0000 C 0 0 0 0 0 0 -2.9400 -1.7300 0.0000 C 0 0 0 0 0 0 -2.0400 -1.2400 0.0000 C 0 0 0 0 0 0 -2.0400 -0.2300 0.0000 C 0 0 0 0 0 0 -2.9000 0.2600 0.0000 O 0 0 0 0 0 0 -2.9000 1.2400 0.0000 C 0 0 0 0 0 0 -3.8100 -3.2900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 16 17 2 0 16 22 1 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 20 26 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (4536) ST094791 > (4536) C19H17N3O3S > (4536) 367.428405761719 > (4536) > (4536) 57 > (4536) H > (4536) 8 > (4536) MyriaScreenII > (4536) http://myriascreen.com/ > (4536) c12c(nc([nH]c2=O)c2ccc(cc2)OC)c2c(cc(nc2s1)C)COC > (4536) 9-(methoxymethyl)-2-(4-methoxyphenyl)-7-methyl-3-hydropyrimidino[4',5'-5,4]thi opheno[2,3-b]pyridin-4-one > (4536) 6 > (4536) 4 > (4536) 2 > (4536) -4.40960931777954 > (4536) 2.49606013298035 > (4536) 3 > (4536) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 2.2400 0.3800 0.0000 C 0 0 0 0 0 0 3.2400 0.3800 0.0000 C 0 0 0 0 0 0 1.2300 0.3900 0.0000 C 0 0 0 0 0 0 0.2400 0.4000 0.0000 C 0 0 0 0 0 0 -0.2400 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2300 -0.5100 0.0000 C 0 0 0 0 0 0 -1.7400 -1.3700 0.0000 C 0 0 0 0 0 0 -2.7400 -1.3700 0.0000 C 0 0 0 0 0 0 -3.2400 -0.4900 0.0000 C 0 0 0 0 0 0 -2.7300 0.3600 0.0000 C 0 0 0 0 0 0 -1.7300 0.3600 0.0000 C 0 0 0 0 0 0 1.2200 1.3700 0.0000 O 0 0 0 0 0 0 1.2500 -0.6200 0.0000 C 0 0 0 0 0 0 1 2 3 0 1 3 1 0 3 4 1 0 3 12 1 0 3 13 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 M END > (4537) ST094795 > (4537) C12H14O > (4537) 174.242553710938 > (4537) > (4537) 57 > (4537) A > (4537) 9 > (4537) MyriaScreenII > (4537) http://myriascreen.com/ > (4537) C(#C)C(CCc1ccccc1)(O)C > (4537) 3-methyl-5-phenylpent-1-yn-3-ol > (4537) 1 > (4537) 4 > (4537) 3 > (4537) -3.68939137458801 > (4537) 3.10754656791687 > (4537) 1 > (4537) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -0.3100 0.2700 0.0000 C 0 0 0 0 0 0 0.5300 -0.2400 0.0000 C 0 0 0 0 0 0 0.5300 -1.2500 0.0000 C 0 0 0 0 0 0 1.4900 -1.5600 0.0000 N 0 0 0 0 0 0 2.0500 -0.7600 0.0000 O 0 0 0 0 0 0 1.4900 0.0700 0.0000 N 0 0 0 0 0 0 -0.3100 -1.7600 0.0000 C 0 0 0 0 0 0 -1.1800 -1.2500 0.0000 C 0 0 0 0 0 0 -1.1800 -0.2200 0.0000 C 0 0 0 0 0 0 -2.0500 0.3100 0.0000 N 0 0 0 0 0 0 -0.3100 1.2700 0.0000 N 0 0 0 0 0 0 0.5600 1.7600 0.0000 O 0 0 0 0 0 0 -1.1800 1.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 11 1 0 2 3 1 0 2 6 2 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 1 0 11 12 1 0 11 13 2 0 M CHG 2 11 1 12 -1 M END > (4538) ST094797 > (4538) C6H4N4O3 > (4538) 180.122924804688 > (4538) > (4538) 57 > (4538) B > (4538) 9 > (4538) MyriaScreenII > (4538) http://myriascreen.com/ > (4538) c1(c2c(non2)ccc1N)[N+]([O-])=O > (4538) 4-nitrobenzo[c]1,2,5-oxadiazole-5-ylamine > (4538) 7 > (4538) 4 > (4538) 0 > (4538) -2.7023766040802 > (4538) 0.696954011917114 > (4538) 3 > (4538) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.7400 -0.7400 0.0000 N 0 0 0 0 0 0 0.4300 -1.6700 0.0000 C 0 0 0 0 0 0 -0.5500 -1.6700 0.0000 S 0 0 0 0 0 0 -0.8400 -0.7400 0.0000 C 0 0 0 0 0 0 -0.1000 -0.1600 0.0000 C 0 0 0 0 0 0 -0.1500 0.8200 0.0000 O 0 0 0 0 0 0 -1.7800 -0.4400 0.0000 C 0 0 0 0 0 0 -1.9700 0.5400 0.0000 C 0 0 0 0 0 0 -2.9500 0.8800 0.0000 O 0 0 0 0 0 0 -2.9000 1.8600 0.0000 C 0 0 0 0 0 0 -1.9700 2.1700 0.0000 C 0 0 0 0 0 0 -1.3800 1.3100 0.0000 C 0 0 0 0 0 0 -3.6900 2.5000 0.0000 C 0 0 0 0 0 0 1.0700 -2.5000 0.0000 S 0 0 0 0 0 0 1.7200 -0.4100 0.0000 C 0 0 0 0 0 0 1.9000 0.5400 0.0000 C 0 0 0 0 0 0 2.8900 0.8800 0.0000 C 0 0 0 0 0 0 3.0400 1.8600 0.0000 O 0 0 0 0 0 0 3.6900 0.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 M END > (4539) ST094799 > (4539) C12H11NO4S2 > (4539) 297.355682373047 > (4539) > (4539) 57 > (4539) C > (4539) 9 > (4539) MyriaScreenII > (4539) http://myriascreen.com/ > (4539) N1(C(SC(/C1=O)=C/c1oc(C)cc1)=S)CCC(=O)O > (4539) 3-{5-[(5-methyl(2-furyl))methylene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}propan oic acid > (4539) 5 > (4539) 4 > (4539) 5 > (4539) -3.49199247360229 > (4539) 1.23837399482727 > (4539) 4 > (4539) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.5600 1.2800 0.0000 C 0 0 0 0 0 0 -0.0400 2.0900 0.0000 C 0 0 0 0 0 0 -0.9800 1.7700 0.0000 C 0 0 0 0 0 0 -0.9800 0.7700 0.0000 C 0 0 0 0 0 0 -0.0300 0.4600 0.0000 O 0 0 0 0 0 0 -1.8400 0.2800 0.0000 C 0 0 0 0 0 0 -2.7000 0.7700 0.0000 C 0 0 0 0 0 0 -2.7000 1.7700 0.0000 C 0 0 0 0 0 0 -1.8400 2.2700 0.0000 C 0 0 0 0 0 0 -3.5800 2.2700 0.0000 Br 0 0 0 0 0 0 0.2600 3.0400 0.0000 O 0 0 0 0 0 0 1.5600 1.2800 0.0000 C 0 0 0 0 0 0 2.0700 0.4100 0.0000 C 0 0 0 0 0 0 1.5600 -0.4500 0.0000 C 0 0 0 0 0 0 2.0700 -1.3200 0.0000 C 0 0 0 0 0 0 3.0800 -1.3100 0.0000 C 0 0 0 0 0 0 3.5700 -0.4400 0.0000 C 0 0 0 0 0 0 3.0600 0.4300 0.0000 C 0 0 0 0 0 0 3.5800 -2.1800 0.0000 O 0 0 0 0 0 0 3.0800 -3.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 2 0 2 3 1 0 2 11 2 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 M END > (4540) ST094802 > (4540) C16H11BrO3 > (4540) 331.16552734375 > (4540) > (4540) 57 > (4540) D > (4540) 9 > (4540) MyriaScreenII > (4540) http://myriascreen.com/ > (4540) C1(/C(c2cc(Br)ccc2O1)=O)=C\c1ccc(cc1)OC > (4540) 5-bromo-2-[(4-methoxyphenyl)methylene]benzo[b]furan-3-one > (4540) 3 > (4540) 4 > (4540) 0 > (4540) -4.39711904525757 > (4540) 3.8075852394104 > (4540) 3 > (4540) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.5600 0.4100 0.0000 C 0 0 0 0 0 0 -0.0400 1.2300 0.0000 C 0 0 0 0 0 0 -0.9800 0.9100 0.0000 C 0 0 0 0 0 0 -0.9800 -0.0900 0.0000 C 0 0 0 0 0 0 -0.0300 -0.4100 0.0000 O 0 0 0 0 0 0 -1.8300 -0.5900 0.0000 C 0 0 0 0 0 0 -2.7000 -0.0900 0.0000 C 0 0 0 0 0 0 -2.7000 0.9100 0.0000 C 0 0 0 0 0 0 -1.8400 1.4100 0.0000 C 0 0 0 0 0 0 -3.5700 1.4100 0.0000 Br 0 0 0 0 0 0 0.2600 2.1800 0.0000 O 0 0 0 0 0 0 1.5700 0.4100 0.0000 C 0 0 0 0 0 0 2.0600 -0.4600 0.0000 C 0 0 0 0 0 0 3.0700 -0.4400 0.0000 C 0 0 0 0 0 0 3.5500 0.4200 0.0000 O 0 0 0 0 0 0 3.5700 -1.3000 0.0000 C 0 0 0 0 0 0 3.0800 -2.1800 0.0000 C 0 0 0 0 0 0 2.0800 -2.1800 0.0000 C 0 0 0 0 0 0 1.5700 -1.3200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 2 0 2 3 1 0 2 11 2 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 12 13 1 0 13 14 1 0 13 19 2 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (4541) ST094803 > (4541) C15H9BrO3 > (4541) 317.138671875 > (4541) > (4541) 57 > (4541) E > (4541) 9 > (4541) MyriaScreenII > (4541) http://myriascreen.com/ > (4541) C1(/C(c2cc(Br)ccc2O1)=O)=C\c1c(O)cccc1 > (4541) 5-bromo-2-[(2-hydroxyphenyl)methylene]benzo[b]furan-3-one > (4541) 3 > (4541) 4 > (4541) 2 > (4541) -4.11121368408203 > (4541) 3.47826170921326 > (4541) 3 > (4541) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.0100 0.0400 0.0000 C 0 0 0 0 0 0 0.3900 0.8600 0.0000 C 0 0 0 0 0 0 -0.5400 0.5400 0.0000 C 0 0 0 0 0 0 -0.5400 -0.4600 0.0000 C 0 0 0 0 0 0 0.4200 -0.7700 0.0000 O 0 0 0 0 0 0 -1.4100 -0.9600 0.0000 C 0 0 0 0 0 0 -2.2700 -0.4600 0.0000 C 0 0 0 0 0 0 -2.2700 0.5400 0.0000 C 0 0 0 0 0 0 -1.4100 1.0400 0.0000 C 0 0 0 0 0 0 -3.1300 1.0400 0.0000 C 0 0 0 0 0 0 -4.0000 0.5400 0.0000 O 0 0 0 0 0 0 -3.1400 2.0400 0.0000 O 0 0 0 0 0 0 -4.0100 2.5400 0.0000 C 0 0 0 0 0 0 0.6900 1.8200 0.0000 O 0 0 0 0 0 0 2.0100 0.0500 0.0000 C 0 0 0 0 0 0 2.5100 -0.8100 0.0000 C 0 0 0 0 0 0 3.5000 -0.8000 0.0000 C 0 0 0 0 0 0 3.9900 0.0700 0.0000 F 0 0 0 0 0 0 4.0100 -1.6500 0.0000 C 0 0 0 0 0 0 3.5100 -2.5300 0.0000 C 0 0 0 0 0 0 2.5100 -2.5400 0.0000 C 0 0 0 0 0 0 2.0100 -1.6800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 2 0 2 3 1 0 2 14 2 0 3 4 1 0 3 9 2 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 15 16 1 0 16 17 1 0 16 22 2 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (4542) ST094811 > (4542) C17H11FO4 > (4542) 298.270355224609 > (4542) > (4542) 57 > (4542) F > (4542) 9 > (4542) MyriaScreenII > (4542) http://myriascreen.com/ > (4542) C1(/C(c2cc(C(=O)OC)ccc2O1)=O)=C\c1c(F)cccc1 > (4542) methyl 2-[(2-fluorophenyl)methylene]-3-oxobenzo[b]furan-5-carboxylate > (4542) 4 > (4542) 4 > (4542) 3 > (4542) -4.23438501358032 > (4542) 3.25514578819275 > (4542) 4 > (4542) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.5100 1.6500 0.0000 C 0 0 0 0 0 0 -0.1100 0.8600 0.0000 C 0 0 0 0 0 0 -1.0400 1.1900 0.0000 C 0 0 0 0 0 0 -1.0200 2.1900 0.0000 C 0 0 0 0 0 0 -0.0500 2.4800 0.0000 O 0 0 0 0 0 0 -1.8600 2.7200 0.0000 C 0 0 0 0 0 0 -2.7400 2.2400 0.0000 C 0 0 0 0 0 0 -2.7700 1.2400 0.0000 C 0 0 0 0 0 0 -1.9200 0.7300 0.0000 C 0 0 0 0 0 0 -3.6500 0.7600 0.0000 C 0 0 0 0 0 0 -3.6700 -0.2400 0.0000 O 0 0 0 0 0 0 -4.5100 1.2900 0.0000 O 0 0 0 0 0 0 -4.4700 2.2900 0.0000 C 0 0 0 0 0 0 0.1800 -0.1100 0.0000 O 0 0 0 0 0 0 1.5100 1.6200 0.0000 C 0 0 0 0 0 0 1.9800 0.7400 0.0000 C 0 0 0 0 0 0 2.9900 0.7100 0.0000 C 0 0 0 0 0 0 3.4600 -0.1600 0.0000 C 0 0 0 0 0 0 2.9300 -1.0300 0.0000 C 0 0 0 0 0 0 1.9300 -1.0000 0.0000 C 0 0 0 0 0 0 1.4600 -0.1100 0.0000 C 0 0 0 0 0 0 1.4100 -1.8400 0.0000 O 0 0 0 0 0 0 1.8700 -2.7200 0.0000 C 0 0 0 0 0 0 3.5100 1.5600 0.0000 O 0 0 0 0 0 0 4.5100 1.5400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 2 0 2 3 1 0 2 14 2 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 17 24 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 1 0 24 25 1 0 M END > (4543) ST094819 > (4543) C19H16O6 > (4543) 340.332427978516 > (4543) > (4543) 57 > (4543) G > (4543) 9 > (4543) MyriaScreenII > (4543) http://myriascreen.com/ > (4543) C1(/C(c2cc(C(=O)OC)ccc2O1)=O)=C/c1c(ccc(c1)OC)OC > (4543) methyl 2-[(2,5-dimethoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylate > (4543) 6 > (4543) 4 > (4543) 5 > (4543) -4.37567281723022 > (4543) 2.99785804748535 > (4543) 6 > (4543) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 0.7200 1.1000 0.0000 C 0 0 0 0 0 0 1.3000 1.9400 0.0000 C 0 0 0 0 0 0 2.2600 1.6500 0.0000 C 0 0 0 0 0 0 2.2900 0.6300 0.0000 C 0 0 0 0 0 0 1.3400 0.3000 0.0000 O 0 0 0 0 0 0 3.1800 0.1600 0.0000 C 0 0 0 0 0 0 4.0400 0.7000 0.0000 C 0 0 0 0 0 0 4.0000 1.7100 0.0000 C 0 0 0 0 0 0 3.1100 2.1800 0.0000 C 0 0 0 0 0 0 4.8500 2.2500 0.0000 C 0 0 0 0 0 0 4.8200 3.2600 0.0000 O 0 0 0 0 0 0 5.7500 1.7900 0.0000 O 0 0 0 0 0 0 5.7800 0.7800 0.0000 C 0 0 0 0 0 0 0.9600 2.9000 0.0000 O 0 0 0 0 0 0 -0.3000 1.0700 0.0000 C 0 0 0 0 0 0 -0.9000 0.2600 0.0000 C 0 0 0 0 0 0 -1.9000 0.3900 0.0000 C 0 0 0 0 0 0 -2.5000 -0.4200 0.0000 C 0 0 0 0 0 0 -2.1000 -1.3500 0.0000 C 0 0 0 0 0 0 -1.0900 -1.4600 0.0000 C 0 0 0 0 0 0 -0.5000 -0.6500 0.0000 C 0 0 0 0 0 0 -2.7000 -2.1600 0.0000 O 0 0 0 0 0 0 -3.7000 -2.0400 0.0000 C 0 0 0 0 0 0 -4.3000 -2.7400 0.0000 C 0 0 0 0 0 0 -5.1900 -2.5600 0.0000 C 0 0 0 0 0 0 -5.7800 -3.2600 0.0000 C 0 0 0 0 0 0 -3.5000 -0.3000 0.0000 O 0 0 0 0 0 0 -3.9000 0.6200 0.0000 C 0 0 0 0 0 0 -4.9100 0.7400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 2 0 2 3 1 0 2 14 2 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 18 27 1 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 27 28 1 0 28 29 1 0 M END > (4544) ST094821 > (4544) C23H24O6 > (4544) 396.439971923828 > (4544) > (4544) 57 > (4544) H > (4544) 9 > (4544) MyriaScreenII > (4544) http://myriascreen.com/ > (4544) C1(/C(c2cc(C(=O)OC)ccc2O1)=O)=C\c1cc(OCC)c(cc1)OCCCC > (4544) methyl 2-[(4-butoxy-3-ethoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylate > (4544) 6 > (4544) 4 > (4544) 9 > (4544) -5.29364252090454 > (4544) 5.01375579833984 > (4544) 6 > (4544) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.3100 0.5500 0.0000 C 0 0 0 0 0 0 0.2600 1.3800 0.0000 C 0 0 0 0 0 0 1.2100 1.0900 0.0000 C 0 0 0 0 0 0 1.2400 0.0800 0.0000 C 0 0 0 0 0 0 0.2900 -0.2500 0.0000 O 0 0 0 0 0 0 2.1100 -0.3900 0.0000 C 0 0 0 0 0 0 2.9700 0.1500 0.0000 C 0 0 0 0 0 0 2.9300 1.1500 0.0000 C 0 0 0 0 0 0 2.0500 1.6200 0.0000 C 0 0 0 0 0 0 3.7800 1.6900 0.0000 C 0 0 0 0 0 0 3.7400 2.6800 0.0000 O 0 0 0 0 0 0 4.6600 1.2300 0.0000 O 0 0 0 0 0 0 4.7000 0.2300 0.0000 C 0 0 0 0 0 0 -0.0800 2.3300 0.0000 O 0 0 0 0 0 0 -1.3300 0.5100 0.0000 C 0 0 0 0 0 0 -1.9300 -0.2800 0.0000 C 0 0 0 0 0 0 -2.9200 -0.1600 0.0000 C 0 0 0 0 0 0 -3.5100 -0.9600 0.0000 C 0 0 0 0 0 0 -3.1100 -1.8800 0.0000 C 0 0 0 0 0 0 -2.1300 -1.9900 0.0000 C 0 0 0 0 0 0 -1.5300 -1.1900 0.0000 C 0 0 0 0 0 0 -3.7100 -2.6800 0.0000 O 0 0 0 0 0 0 -4.7000 -2.5600 0.0000 C 0 0 0 0 0 0 -3.3100 0.7600 0.0000 O 0 0 0 0 0 0 -4.3000 0.8700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 2 0 2 3 1 0 2 14 2 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 24 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 24 25 1 0 M END > (4545) ST094824 > (4545) C19H16O6 > (4545) 340.332427978516 > (4545) > (4545) 57 > (4545) A > (4545) 10 > (4545) MyriaScreenII > (4545) http://myriascreen.com/ > (4545) C1(/C(c2cc(C(=O)OC)ccc2O1)=O)=C\c1c(cc(cc1)OC)OC > (4545) methyl 2-[(2,4-dimethoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylate > (4545) 6 > (4545) 4 > (4545) 5 > (4545) -4.40244626998901 > (4545) 3.08676838874817 > (4545) 6 > (4545) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.2100 0.5400 0.0000 C 0 0 0 0 0 0 0.3500 1.3700 0.0000 C 0 0 0 0 0 0 1.3000 1.0900 0.0000 C 0 0 0 0 0 0 1.3300 0.0800 0.0000 C 0 0 0 0 0 0 0.3900 -0.2500 0.0000 O 0 0 0 0 0 0 2.2200 -0.3900 0.0000 C 0 0 0 0 0 0 3.0600 0.1500 0.0000 C 0 0 0 0 0 0 3.0300 1.1400 0.0000 C 0 0 0 0 0 0 2.1400 1.6100 0.0000 C 0 0 0 0 0 0 3.8800 1.6800 0.0000 C 0 0 0 0 0 0 3.8400 2.6900 0.0000 O 0 0 0 0 0 0 4.7600 1.2200 0.0000 O 0 0 0 0 0 0 4.8000 0.2200 0.0000 C 0 0 0 0 0 0 0.0100 2.3300 0.0000 O 0 0 0 0 0 0 -1.2400 0.5100 0.0000 C 0 0 0 0 0 0 -1.8300 -0.2900 0.0000 C 0 0 0 0 0 0 -2.8200 -0.1700 0.0000 C 0 0 0 0 0 0 -3.4200 -0.9700 0.0000 C 0 0 0 0 0 0 -3.0200 -1.8900 0.0000 C 0 0 0 0 0 0 -2.0200 -2.0000 0.0000 C 0 0 0 0 0 0 -1.4400 -1.1900 0.0000 C 0 0 0 0 0 0 -3.6100 -2.6900 0.0000 O 0 0 0 0 0 0 -4.4000 -0.8500 0.0000 O 0 0 0 0 0 0 -4.8000 0.0600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 2 0 2 3 1 0 2 14 2 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 22 1 0 20 21 2 0 23 24 1 0 M END > (4546) ST094825 > (4546) C18H14O6 > (4546) 326.305572509766 > (4546) > (4546) 57 > (4546) B > (4546) 10 > (4546) MyriaScreenII > (4546) http://myriascreen.com/ > (4546) C1(/C(c2cc(C(=O)OC)ccc2O1)=O)=C\c1cc(OC)c(cc1)O > (4546) methyl 2-[(4-hydroxy-3-methoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxyla te > (4546) 6 > (4546) 4 > (4546) 5 > (4546) -4.12663650512695 > (4546) 2.70752501487732 > (4546) 6 > (4546) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 1.2100 2.1200 0.0000 C 0 0 0 0 0 0 0.7800 3.0400 0.0000 C 0 0 0 0 0 0 1.5000 3.7100 0.0000 C 0 0 0 0 0 0 2.3900 3.2400 0.0000 C 0 0 0 0 0 0 2.2000 2.2500 0.0000 O 0 0 0 0 0 0 3.2200 3.7500 0.0000 C 0 0 0 0 0 0 3.2000 4.7400 0.0000 C 0 0 0 0 0 0 2.3300 5.2200 0.0000 C 0 0 0 0 0 0 1.4800 4.7200 0.0000 C 0 0 0 0 0 0 2.3200 6.2300 0.0000 C 0 0 0 0 0 0 3.1700 6.7400 0.0000 O 0 0 0 0 0 0 1.4300 6.7100 0.0000 O 0 0 0 0 0 0 1.1500 7.6900 0.0000 C 0 0 0 0 0 0 -0.2100 3.2400 0.0000 O 0 0 0 0 0 0 0.7300 1.2500 0.0000 C 0 0 0 0 0 0 1.2500 0.3900 0.0000 C 0 0 0 0 0 0 2.2400 0.4000 0.0000 C 0 0 0 0 0 0 2.7500 -0.4600 0.0000 C 0 0 0 0 0 0 2.2600 -1.3500 0.0000 C 0 0 0 0 0 0 2.7600 -2.2000 0.0000 O 0 0 0 0 0 0 3.7600 -2.1900 0.0000 C 0 0 0 0 0 0 4.2700 -3.0600 0.0000 C 0 0 0 0 0 0 5.2600 -3.0400 0.0000 C 0 0 0 0 0 0 3.7800 -3.9200 0.0000 C 0 0 0 0 0 0 1.2600 -1.3500 0.0000 C 0 0 0 0 0 0 0.7500 -0.4900 0.0000 C 0 0 0 0 0 0 3.7500 -0.4600 0.0000 O 0 0 0 0 0 0 4.2600 -1.3100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 2 0 2 3 1 0 2 14 2 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 15 16 1 0 16 17 1 0 16 26 2 0 17 18 2 0 18 19 1 0 18 27 1 0 19 20 1 0 19 25 2 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 25 26 1 0 27 28 1 0 M END > (4547) ST094832 > (4547) C22H22O6 > (4547) 382.4130859375 > (4547) > (4547) 57 > (4547) C > (4547) 10 > (4547) MyriaScreenII > (4547) http://myriascreen.com/ > (4547) C1(/C(c2cc(C(=O)OC)ccc2O1)=O)=C\c1cc(OC)c(cc1)OCC(C)C > (4547) methyl 2-{[3-methoxy-4-(2-methylpropoxy)phenyl]methylene}-3-oxobenzo[b]furan-5 -carboxylate > (4547) 6 > (4547) 4 > (4547) 7 > (4547) -5.06832408905029 > (4547) 4.53656148910522 > (4547) 6 > (4547) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.0000 0.4900 0.0000 C 0 0 0 0 0 0 0.3900 1.3100 0.0000 C 0 0 0 0 0 0 -0.5400 0.9800 0.0000 C 0 0 0 0 0 0 -0.5400 -0.0200 0.0000 C 0 0 0 0 0 0 0.4100 -0.3300 0.0000 O 0 0 0 0 0 0 -1.3900 -0.5100 0.0000 C 0 0 0 0 0 0 -2.2500 -0.0200 0.0000 C 0 0 0 0 0 0 -2.2600 0.9600 0.0000 C 0 0 0 0 0 0 -1.4100 1.4700 0.0000 C 0 0 0 0 0 0 -3.1400 1.4600 0.0000 C 0 0 0 0 0 0 -4.0100 0.9400 0.0000 O 0 0 0 0 0 0 -3.1600 2.4600 0.0000 O 0 0 0 0 0 0 -4.0300 2.9600 0.0000 C 0 0 0 0 0 0 0.6900 2.2600 0.0000 O 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 2.5100 -0.3700 0.0000 C 0 0 0 0 0 0 2.0200 -1.2400 0.0000 C 0 0 0 0 0 0 2.5200 -2.1000 0.0000 C 0 0 0 0 0 0 3.5100 -2.0900 0.0000 C 0 0 0 0 0 0 4.0100 -1.2200 0.0000 C 0 0 0 0 0 0 3.5100 -0.3600 0.0000 C 0 0 0 0 0 0 4.0300 -2.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 2 0 2 3 1 0 2 14 2 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (4548) ST094835 > (4548) C17H12O5 > (4548) 296.279266357422 > (4548) > (4548) 57 > (4548) D > (4548) 10 > (4548) MyriaScreenII > (4548) http://myriascreen.com/ > (4548) C1(/C(c2cc(C(=O)OC)ccc2O1)=O)=C\c1ccc(cc1)O > (4548) methyl 2-[(4-hydroxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylate > (4548) 5 > (4548) 4 > (4548) 3 > (4548) -3.94294834136963 > (4548) 2.66545510292053 > (4548) 5 > (4548) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.0100 -0.7300 0.0000 N 0 0 0 0 0 0 -0.8600 -1.2100 0.0000 C 0 0 0 0 0 0 -0.6600 -2.1900 0.0000 N 0 0 0 0 0 0 0.3300 -2.2900 0.0000 N 0 0 0 0 0 0 0.7400 -1.3800 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7300 0.0000 C 0 0 0 0 0 0 -1.7300 0.2800 0.0000 C 0 0 0 0 0 0 -0.8800 0.7800 0.0000 C 0 0 0 0 0 0 -0.0100 0.2800 0.0000 N 0 0 0 0 0 0 -0.8800 1.7900 0.0000 S 0 0 0 0 0 0 0.0000 2.2900 0.0000 C 0 0 0 0 0 0 0.8600 1.7900 0.0000 C 0 0 0 0 0 0 1.7300 2.2900 0.0000 O 0 0 0 0 0 0 0.8700 0.7800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > (4549) ST094838 > (4549) C7H6N4O2S > (4549) 210.216400146484 > (4549) > (4549) 57 > (4549) E > (4549) 10 > (4549) MyriaScreenII > (4549) http://myriascreen.com/ > (4549) n12c(nnc2)ccc(n1)SCC(=O)O > (4549) 2-(4-hydro-1,2,4-triazolo[4,3-e]pyridazin-6-ylthio)acetic acid > (4549) 6 > (4549) 4 > (4549) 4 > (4549) -2.76063132286072 > (4549) 0.325049221515656 > (4549) 2 > (4549) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 16 0 0 0 0 0 0 0 0999 V2000 0.3700 0.8800 0.0000 C 0 0 0 0 0 0 0.8600 0.0100 0.0000 C 0 0 0 0 0 0 0.3600 -0.8500 0.0000 N 0 0 0 0 0 0 -0.6400 -0.8400 0.0000 C 0 0 0 0 0 0 -1.1400 0.0300 0.0000 N 0 0 0 0 0 0 -0.6400 0.8700 0.0000 C 0 0 0 0 0 0 -0.9400 1.8300 0.0000 C 0 0 0 0 0 0 -0.1400 2.4200 0.0000 C 0 0 0 0 0 0 0.6800 1.8400 0.0000 C 0 0 0 0 0 0 -0.2400 -1.7600 0.0000 C 0 0 0 0 0 0 -1.0000 -2.4200 0.0000 C 0 0 0 0 0 0 -1.8600 -1.9100 0.0000 C 0 0 0 0 0 0 -1.6300 -0.9400 0.0000 C 0 0 0 0 0 0 1.8600 0.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 1 0 4 10 1 0 4 13 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (4550) ST094839 > (4550) C11H16N2O > (4550) 192.260925292969 > (4550) > (4550) 57 > (4550) F > (4550) 10 > (4550) MyriaScreenII > (4550) http://myriascreen.com/ > (4550) C=12C(NC3(NC1CCC2)CCCC3)=O > (4550) spiro[2,3,5,6,7-pentahydro-5,7-diazaindene-6,1'-cyclopentane]-4-one > (4550) 3 > (4550) 4 > (4550) 0 > (4550) -3.46079087257385 > (4550) 2.49379634857178 > (4550) 1 > (4550) 2 $$$$ 12131116032D http://www.chemnavigator.com 10 11 0 0 0 0 0 0 0 0999 V2000 0.1000 -0.0700 0.0000 C 0 0 0 0 0 0 0.4600 -1.0200 0.0000 C 0 0 0 0 0 0 -0.3200 -1.6500 0.0000 O 0 0 0 0 0 0 -1.1600 -1.0800 0.0000 N 0 0 0 0 0 0 -0.9000 -0.1100 0.0000 C 0 0 0 0 0 0 -1.4300 0.7200 0.0000 C 0 0 0 0 0 0 -0.9700 1.6000 0.0000 C 0 0 0 0 0 0 0.0200 1.6500 0.0000 C 0 0 0 0 0 0 0.5600 0.8100 0.0000 C 0 0 0 0 0 0 1.4300 -1.2900 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 M END > (4551) ST094841 > (4551) C7H10N2O > (4551) 138.169281005859 > (4551) > (4551) 57 > (4551) G > (4551) 10 > (4551) MyriaScreenII > (4551) http://myriascreen.com/ > (4551) c12c(onc1CCCC2)N > (4551) 4,5,6,7-tetrahydrobenzo[2,1-c]isoxazole-3-ylamine > (4551) 3 > (4551) 4 > (4551) 0 > (4551) -2.84046292304993 > (4551) 1.29352831840515 > (4551) 1 > (4551) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 0.1400 -0.0100 0.0000 C 0 0 0 0 0 0 -0.4600 0.8200 0.0000 N 0 0 0 0 0 0 -1.4000 0.5000 0.0000 C 0 0 0 0 0 0 -1.4100 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4600 -0.8200 0.0000 O 0 0 0 0 0 0 -2.2700 -1.0000 0.0000 C 0 0 0 0 0 0 -3.1400 -0.5000 0.0000 C 0 0 0 0 0 0 -3.1400 0.5000 0.0000 C 0 0 0 0 0 0 -2.2700 1.0000 0.0000 C 0 0 0 0 0 0 1.1400 -0.0100 0.0000 C 0 0 0 0 0 0 1.6400 -0.8800 0.0000 C 0 0 0 0 0 0 2.6400 -0.8800 0.0000 N 0 0 0 0 0 0 3.1400 -0.0100 0.0000 C 0 0 0 0 0 0 2.6400 0.8500 0.0000 C 0 0 0 0 0 0 1.6400 0.8500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 9 2 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (4552) ST094844 > (4552) C12H14N2O > (4552) 202.256042480469 > (4552) > (4552) 57 > (4552) H > (4552) 10 > (4552) MyriaScreenII > (4552) http://myriascreen.com/ > (4552) c1(nc2ccccc2o1)C1CNCCC1 > (4552) 2-(3-piperidyl)benzoxazole > (4552) 3 > (4552) 4 > (4552) 1 > (4552) -3.66461825370789 > (4552) 2.49883794784546 > (4552) 1 > (4552) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -1.1500 -0.4900 0.0000 N 0 0 0 0 0 0 -1.1500 0.5000 0.0000 C 0 0 0 0 0 0 -0.1900 0.8100 0.0000 N 0 0 0 0 0 0 0.3900 0.0000 0.0000 C 0 0 0 0 0 0 -0.2000 -0.8100 0.0000 C 0 0 0 0 0 0 1.3900 0.0000 0.0000 C 0 0 0 0 0 0 1.8900 0.8600 0.0000 C 0 0 0 0 0 0 2.8900 0.8600 0.0000 N 0 0 0 0 0 0 -2.0200 1.0000 0.0000 C 0 0 0 0 0 0 -2.8900 0.5000 0.0000 C 0 0 0 0 0 0 -2.8800 -0.4900 0.0000 C 0 0 0 0 0 0 -2.0200 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 M END > (4553) ST094845 > (4553) C9H11N3 > (4553) 161.206558227539 > (4553) 2HCl > (4553) 57 > (4553) A > (4553) 11 > (4553) MyriaScreenII > (4553) http://myriascreen.com/ > (4553) n12c(nc(c1)CCN)cccc2 > (4553) 2-(4-hydroimidazo[1,2-a]pyridin-2-yl)ethylamine > (4553) 3 > (4553) 4 > (4553) 2 > (4553) -3.05415201187134 > (4553) 1.26035439968109 > (4553) 0 > (4553) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.5900 1.7100 0.0000 C 0 0 0 0 0 0 1.5700 1.7100 0.0000 N 0 0 0 0 0 0 1.8800 0.7400 0.0000 C 0 0 0 0 0 0 1.0600 0.1700 0.0000 O 0 0 0 0 0 0 0.2600 0.7700 0.0000 C 0 0 0 0 0 0 -0.7100 0.4800 0.0000 N 0 0 0 0 0 0 -0.9300 -0.4900 0.0000 C 0 0 0 0 0 0 -1.8900 -0.7800 0.0000 C 0 0 0 0 0 0 -2.1100 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0400 -2.1400 0.0000 O 0 0 0 0 0 0 -2.9500 -3.1300 0.0000 C 0 0 0 0 0 0 -1.9600 -3.3600 0.0000 C 0 0 0 0 0 0 -1.4600 -2.5100 0.0000 C 0 0 0 0 0 0 -2.6200 -0.1000 0.0000 N 0 0 0 0 0 0 -2.3900 0.8800 0.0000 C 0 0 0 0 0 0 -3.5700 -0.3900 0.0000 C 0 0 0 0 0 0 2.8300 0.4100 0.0000 C 0 0 0 0 0 0 3.5700 1.0800 0.0000 C 0 0 0 0 0 0 3.0200 -0.5600 0.0000 C 0 0 0 0 0 0 -0.0100 2.5400 0.0000 C 0 0 0 0 0 0 -0.5800 3.3600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 20 1 0 2 3 2 0 3 4 1 0 3 17 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 20 21 3 0 M END > (4554) ST094846 > (4554) C15H20N4O2 > (4554) 288.349548339844 > (4554) > (4554) 57 > (4554) B > (4554) 11 > (4554) MyriaScreenII > (4554) http://myriascreen.com/ > (4554) c1(nc(C(C)C)oc1NCC(c1occc1)N(C)C)C#N > (4554) 5-{[2-(dimethylamino)-2-(2-furyl)ethyl]amino}-2-(methylethyl)-1,3-oxazole-4-ca rbonitrile > (4554) 6 > (4554) 4 > (4554) 4 > (4554) -3.77082180976868 > (4554) 1.71341550350189 > (4554) 2 > (4554) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.0200 0.5300 0.0000 C 0 0 0 0 0 0 -2.1400 0.0300 0.0000 C 0 0 0 0 0 0 -1.4000 0.6900 0.0000 C 0 0 0 0 0 0 -1.8000 1.6000 0.0000 C 0 0 0 0 0 0 -2.7900 1.5000 0.0000 S 0 0 0 0 0 0 -1.2900 2.4700 0.0000 C 0 0 0 0 0 0 -0.4200 0.4600 0.0000 C 0 0 0 0 0 0 -2.1600 -0.9800 0.0000 C 0 0 0 0 0 0 -3.0200 -1.4800 0.0000 N 0 0 0 0 0 0 -3.8900 -0.9600 0.0000 C 0 0 0 0 0 0 -3.8800 0.0400 0.0000 N 0 0 0 0 0 0 -1.2900 -1.4800 0.0000 N 0 0 0 0 0 0 -0.4300 -0.9800 0.0000 C 0 0 0 0 0 0 0.4300 -1.4800 0.0000 C 0 0 0 0 0 0 1.2900 -0.9800 0.0000 C 0 0 0 0 0 0 2.1700 -1.4800 0.0000 O 0 0 0 0 0 0 3.0300 -0.9800 0.0000 C 0 0 0 0 0 0 3.8900 -1.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 6 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (4555) ST094847 > (4555) C13H19N3OS > (4555) 265.379486083984 > (4555) > (4555) 57 > (4555) C > (4555) 11 > (4555) MyriaScreenII > (4555) http://myriascreen.com/ > (4555) c12c(c(C)c(s1)C)c(NCCCOCC)ncn2 > (4555) (5,6-dimethylthiopheno[3,2-e]pyrimidin-4-yl)(3-ethoxypropyl)amine > (4555) 4 > (4555) 4 > (4555) 5 > (4555) -4.1841835975647 > (4555) 3.23518872261047 > (4555) 1 > (4555) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.7800 1.9500 0.0000 C 0 0 0 0 0 0 -0.7900 2.0000 0.0000 N 0 0 0 0 0 0 -0.5300 1.0300 0.0000 C 0 0 0 0 0 0 -1.2100 0.4200 0.0000 O 0 0 0 0 0 0 -2.0600 0.9800 0.0000 C 0 0 0 0 0 0 -3.0000 0.6300 0.0000 N 0 0 0 0 0 0 -3.7800 1.2700 0.0000 C 0 0 0 0 0 0 0.3400 0.5200 0.0000 C 0 0 0 0 0 0 0.3300 -0.4900 0.0000 C 0 0 0 0 0 0 1.1900 -0.9900 0.0000 C 0 0 0 0 0 0 2.0600 -0.4900 0.0000 C 0 0 0 0 0 0 2.0700 0.5100 0.0000 C 0 0 0 0 0 0 1.2100 1.0200 0.0000 C 0 0 0 0 0 0 2.9300 -1.0100 0.0000 C 0 0 0 0 0 0 2.9200 -2.0100 0.0000 C 0 0 0 0 0 0 3.7800 -2.5200 0.0000 C 0 0 0 0 0 0 3.7700 -3.5200 0.0000 C 0 0 0 0 0 0 -2.4200 2.7400 0.0000 C 0 0 0 0 0 0 -3.0400 3.5200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 18 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 3 0 M END > (4556) ST094848 > (4556) C15H23N3O > (4556) 261.367248535156 > (4556) > (4556) 57 > (4556) D > (4556) 11 > (4556) MyriaScreenII > (4556) http://myriascreen.com/ > (4556) c1(nc(C2CCC(CC2)CCCC)oc1NC)C#N > (4556) 2-(4-butylcyclohexyl)-5-(methylamino)-1,3-oxazole-4-carbonitrile > (4556) 4 > (4556) 4 > (4556) 4 > (4556) -4.35474014282227 > (4556) 3.98390412330627 > (4556) 1 > (4556) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 2.6600 -1.2100 0.0000 N 0 0 0 0 0 0 3.5200 -0.7100 0.0000 C 0 0 0 0 0 0 4.2600 -1.3900 0.0000 N 0 0 0 0 0 0 3.8500 -2.3000 0.0000 N 0 0 0 0 0 0 2.8600 -2.1900 0.0000 C 0 0 0 0 0 0 3.5200 0.3000 0.0000 C 0 0 0 0 0 0 2.6600 0.7900 0.0000 C 0 0 0 0 0 0 1.7900 0.3000 0.0000 C 0 0 0 0 0 0 1.7900 -0.7100 0.0000 N 0 0 0 0 0 0 0.9300 0.7900 0.0000 N 0 0 0 0 0 0 0.0600 0.2900 0.0000 C 0 0 0 0 0 0 -0.8100 0.7900 0.0000 C 0 0 0 0 0 0 -1.6700 0.2900 0.0000 C 0 0 0 0 0 0 -2.5400 0.7900 0.0000 N 0 0 0 0 0 0 -3.4000 0.2900 0.0000 C 0 0 0 0 0 0 -4.2600 0.7900 0.0000 C 0 0 0 0 0 0 -4.2600 1.7900 0.0000 O 0 0 0 0 0 0 -3.4100 2.3000 0.0000 C 0 0 0 0 0 0 -2.5400 1.7900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (4557) ST094849 > (4557) C12H18N6O > (4557) 262.314758300781 > (4557) > (4557) 57 > (4557) E > (4557) 11 > (4557) MyriaScreenII > (4557) http://myriascreen.com/ > (4557) n12c(nnc2)ccc(n1)NCCCN1CCOCC1 > (4557) 4-hydro-1,2,4-triazolo[4,3-e]pyridazin-6-yl(3-morpholin-4-ylpropyl)amine > (4557) 7 > (4557) 4 > (4557) 3 > (4557) -3.44129037857056 > (4557) 0.977913379669189 > (4557) 1 > (4557) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 2.6600 -0.4600 0.0000 N 0 0 0 0 0 0 3.5200 0.0400 0.0000 C 0 0 0 0 0 0 4.2600 -0.6300 0.0000 N 0 0 0 0 0 0 3.8500 -1.5400 0.0000 N 0 0 0 0 0 0 2.8600 -1.4400 0.0000 C 0 0 0 0 0 0 3.5200 1.0500 0.0000 C 0 0 0 0 0 0 2.6600 1.5400 0.0000 C 0 0 0 0 0 0 1.7900 1.0500 0.0000 C 0 0 0 0 0 0 1.7800 0.0400 0.0000 N 0 0 0 0 0 0 0.9300 1.5400 0.0000 N 0 0 0 0 0 0 0.0600 1.0400 0.0000 C 0 0 0 0 0 0 -0.8100 1.5400 0.0000 C 0 0 0 0 0 0 -1.6700 1.0400 0.0000 C 0 0 0 0 0 0 -2.5300 1.5400 0.0000 O 0 0 0 0 0 0 -3.4000 1.0400 0.0000 C 0 0 0 0 0 0 -4.2600 1.5400 0.0000 C 0 0 0 0 0 0 -3.4000 0.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 M END > (4558) ST094850 > (4558) C11H17N5O > (4558) 235.289077758789 > (4558) > (4558) 57 > (4558) F > (4558) 11 > (4558) MyriaScreenII > (4558) http://myriascreen.com/ > (4558) n12c(nnc2)ccc(n1)NCCCOC(C)C > (4558) 4-hydro-1,2,4-triazolo[4,3-e]pyridazin-6-yl[3-(methylethoxy)propyl]amine > (4558) 6 > (4558) 4 > (4558) 5 > (4558) -3.67711639404297 > (4558) 2.20454883575439 > (4558) 1 > (4558) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 1.3000 -1.4600 0.0000 N 0 0 0 0 0 0 1.3000 -0.4500 0.0000 N 0 0 0 0 0 0 0.4300 0.0600 0.0000 C 0 0 0 0 0 0 0.4300 1.0500 0.0000 N 0 0 0 0 0 0 1.3000 1.5500 0.0000 C 0 0 0 0 0 0 1.3000 2.5400 0.0000 C 0 0 0 0 0 0 0.4400 3.0500 0.0000 C 0 0 0 0 0 0 -0.4300 2.5500 0.0000 C 0 0 0 0 0 0 -0.4300 1.5500 0.0000 C 0 0 0 0 0 0 2.1600 3.0300 0.0000 C 0 0 0 0 0 0 -0.4400 -0.4500 0.0000 C 0 0 0 0 0 0 -0.4400 -1.4600 0.0000 C 0 0 0 0 0 0 0.4300 -1.9600 0.0000 C 0 0 0 0 0 0 0.6300 -2.9300 0.0000 N 0 0 0 0 0 0 1.6300 -3.0500 0.0000 N 0 0 0 0 0 0 2.0400 -2.1300 0.0000 C 0 0 0 0 0 0 -1.3000 -1.9600 0.0000 C 0 0 0 0 0 0 -2.1600 -1.4600 0.0000 C 0 0 0 0 0 0 -2.1600 -0.4500 0.0000 C 0 0 0 0 0 0 -1.3000 0.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 16 1 0 2 3 2 0 3 4 1 0 3 11 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 11 12 1 0 11 20 2 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (4559) ST094853 > (4559) C15H17N5 > (4559) 267.333679199219 > (4559) > (4559) 57 > (4559) G > (4559) 11 > (4559) MyriaScreenII > (4559) http://myriascreen.com/ > (4559) n12nc(N3CC(C)CCC3)c3c(c1nnc2)cccc3 > (4559) 5-(3-methylpiperidyl)-7-hydro-1,2,4-triazolo[3,4-a]phthalazine > (4559) 5 > (4559) 4 > (4559) 0 > (4559) -4.7626314163208 > (4559) 4.7354474067688 > (4559) 0 > (4559) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 2.2700 1.2300 0.0000 N 0 0 0 0 0 0 2.2500 0.2300 0.0000 C 0 0 0 0 0 0 1.3800 -0.2700 0.0000 C 0 0 0 0 0 0 0.5100 0.2400 0.0000 C 0 0 0 0 0 0 0.5200 1.2500 0.0000 C 0 0 0 0 0 0 1.4000 1.7400 0.0000 N 0 0 0 0 0 0 -0.3400 1.7500 0.0000 N 0 0 0 0 0 0 -1.2000 1.2500 0.0000 C 0 0 0 0 0 0 -2.0700 1.7500 0.0000 C 0 0 0 0 0 0 -2.9300 1.2500 0.0000 C 0 0 0 0 0 0 -3.8000 1.7500 0.0000 O 0 0 0 0 0 0 -0.3500 -0.2500 0.0000 C 0 0 0 0 0 0 -0.3600 -1.2400 0.0000 C 0 0 0 0 0 0 0.5000 -1.7500 0.0000 C 0 0 0 0 0 0 1.3700 -1.2600 0.0000 C 0 0 0 0 0 0 3.2000 -0.1000 0.0000 N 0 0 0 0 0 0 3.8000 0.7000 0.0000 N 0 0 0 0 0 0 3.2200 1.5200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 16 2 0 3 4 2 0 3 15 1 0 4 5 1 0 4 12 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 17 18 2 0 M END > (4560) ST094854 > (4560) C12H13N5O > (4560) 243.268325805664 > (4560) > (4560) 57 > (4560) H > (4560) 11 > (4560) MyriaScreenII > (4560) http://myriascreen.com/ > (4560) n12c(c3ccccc3c(n1)NCCCO)nnc2 > (4560) 3-(7-hydro-1,2,4-triazolo[4,3-c]phthalazin-5-ylamino)propan-1-ol > (4560) 6 > (4560) 4 > (4560) 4 > (4560) -3.65581583976746 > (4560) 2.15396046638489 > (4560) 1 > (4560) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -0.3000 -1.3500 0.0000 O 0 0 0 0 0 0 0.3700 -0.9700 0.0000 C 0 0 0 0 0 0 1.2700 -1.4900 0.0000 N 0 0 0 0 0 0 2.1700 -0.9700 0.0000 C 0 0 0 0 0 0 2.9700 -1.4300 0.0000 S 0 0 0 0 0 0 2.1700 0.0700 0.0000 N 0 0 0 0 0 0 1.2700 0.5900 0.0000 C 0 0 0 0 0 0 1.2700 1.3200 0.0000 O 0 0 0 0 0 0 0.3700 0.0700 0.0000 C 0 0 0 0 0 0 -0.2800 1.1000 0.0000 C 0 0 0 0 0 0 0.5700 1.6800 0.0000 C 0 0 0 0 0 0 0.5000 2.7100 0.0000 C 0 0 0 0 0 0 1.3600 3.2900 0.0000 C 0 0 0 0 0 0 -0.3000 3.1000 0.0000 C 0 0 0 0 0 0 -0.9300 -0.6800 0.0000 C 0 0 0 0 0 0 -1.9300 -0.2200 0.0000 C 0 0 0 0 0 0 -2.8300 -0.7400 0.0000 O 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 15 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 15 16 1 0 16 17 1 0 M END > (4561) S521469 > (4561) C11H18N2O3S > (4561) 258.341613769531 > (4561) > (4561) 58 > (4561) A > (4561) 2 > (4561) MyriaScreenII > (4561) http://myriascreen.com/ > (4561) O=C1NC(=S)NC(=O)C1(CCC(C)C)CCO > (4561) 5-(2-hydroxyethyl)-5-(3-methylbutyl)-2-thioxo-1,3,5-trihydropyrimidine-4,6-dio ne > (4561) 5 > (4561) 4 > (4561) 6 > (4561) -3.42027354240417 > (4561) 1.70612144470215 > (4561) 3 > (4561) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -0.2400 -0.7800 0.0000 N 0 0 0 0 0 0 -1.1600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.1600 0.8300 0.0000 C 0 0 0 0 0 0 -2.0900 1.3600 0.0000 C 0 0 0 0 0 0 -3.0100 0.8300 0.0000 C 0 0 0 0 0 0 -3.0100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 -0.7800 0.0000 C 0 0 0 0 0 0 -0.2400 1.3600 0.0000 C 0 0 0 0 0 0 -0.2400 2.1100 0.0000 O 0 0 0 0 0 0 0.6900 0.8300 0.0000 O 0 0 0 0 0 0 0.6900 -0.2400 0.0000 C 0 0 0 0 0 0 1.1600 -0.5100 0.0000 C 0 0 0 0 0 0 2.0900 0.0200 0.0000 C 0 0 0 0 0 0 3.0100 -0.5200 0.0000 C 0 0 0 0 0 0 3.0100 -1.5800 0.0000 C 0 0 0 0 0 0 2.0900 -2.1100 0.0000 C 0 0 0 0 0 0 1.1600 -1.5800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (4562) S524352 > (4562) C14H11NO2 > (4562) 225.246887207031 > (4562) > (4562) 58 > (4562) B > (4562) 2 > (4562) MyriaScreenII > (4562) http://myriascreen.com/ > (4562) N1c2c(cccc2)C(=O)OC1c1ccccc1 > (4562) 2-phenyl-2H-benzo[d]1,3-oxazin-4-one > (4562) 3 > (4562) 4 > (4562) 0 > (4562) -3.94108891487122 > (4562) 3.30853867530823 > (4562) 2 > (4562) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.4500 -1.1300 0.0000 C 0 0 0 0 0 0 -0.4200 -1.1300 0.0000 C 0 0 0 0 0 0 -0.8600 -1.8800 0.0000 C 0 0 0 0 0 0 -0.4200 -2.6300 0.0000 C 0 0 0 0 0 0 0.4500 -2.6300 0.0000 C 0 0 0 0 0 0 0.8800 -1.8800 0.0000 C 0 0 0 0 0 0 1.7500 -1.8800 0.0000 C 0 0 0 0 0 0 1.7200 0.3800 0.0000 C 0 0 0 0 0 0 0.8600 0.3800 0.0000 C 0 0 0 0 0 0 0.4200 -0.3700 0.0000 C 0 0 0 0 0 0 -0.4500 -0.3700 0.0000 C 0 0 0 0 0 0 -0.8800 0.3800 0.0000 C 0 0 0 0 0 0 -0.4500 1.1300 0.0000 C 0 0 0 0 0 0 0.4200 1.1300 0.0000 C 0 0 0 0 0 0 -0.8800 1.8800 0.0000 C 0 0 0 0 0 0 -0.4400 2.6300 0.0000 O 0 0 0 0 0 0 -1.7500 1.8800 0.0000 O 0 0 0 0 0 0 -1.7500 0.3800 0.0000 C 0 0 0 0 0 0 -1.7200 -1.8800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 19 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 2 0 18 19 1 0 M END > (4563) S52559 > (4563) C17H16O2 > (4563) 252.312835693359 > (4563) > (4563) 58 > (4563) C > (4563) 2 > (4563) MyriaScreenII > (4563) http://myriascreen.com/ > (4563) c1cc2ccc1CCc1ccc(c(c1)C(O)=O)CC2 > (4563) tricyclo[8.2.2.2<4,7>]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylic aci d > (4563) 2 > (4563) 4 > (4563) 2 > (4563) -4.72949981689453 > (4563) 5.60925102233887 > (4563) 2 > (4563) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.0100 -0.3000 0.0000 N 0 0 0 0 0 0 -0.8800 0.2100 0.0000 C 0 0 0 0 0 0 -0.8800 1.2400 0.0000 C 0 0 0 0 0 0 0.0100 1.7500 0.0000 O 0 0 0 0 0 0 0.9100 1.2400 0.0000 C 0 0 0 0 0 0 0.9100 0.2100 0.0000 C 0 0 0 0 0 0 1.6000 1.6400 0.0000 C 0 0 0 0 0 0 -1.7900 1.7200 0.0000 C 0 0 0 0 0 0 0.0100 -1.2400 0.0000 C 0 0 0 0 0 0 0.9000 -1.7500 0.0000 C 0 0 0 0 0 0 1.7900 -1.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 5 7 1 0 9 10 1 0 10 11 1 0 M END > (4564) S527483 > (4564) C8H17NO2 > (4564) 159.228515625 > (4564) > (4564) 58 > (4564) D > (4564) 2 > (4564) MyriaScreenII > (4564) http://myriascreen.com/ > (4564) N1(CC(OC(C1)C)C)CCO > (4564) 2-(2,6-dimethylmorpholin-4-yl)ethan-1-ol > (4564) 3 > (4564) 4 > (4564) 2 > (4564) -2.55900645256042 > (4564) -0.377988994121552 > (4564) 2 > (4564) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 2.1800 -1.2400 0.0000 O 0 0 0 0 0 0 1.3300 -0.7500 0.0000 C 0 0 0 0 0 0 1.3300 0.2300 0.0000 C 0 0 0 0 0 0 0.4800 0.7300 0.0000 C 0 0 0 0 0 0 -0.3700 0.2300 0.0000 C 0 0 0 0 0 0 -0.3700 -0.7500 0.0000 C 0 0 0 0 0 0 0.4800 -1.2400 0.0000 C 0 0 0 0 0 0 -1.1100 1.1700 0.0000 C 0 0 0 0 0 0 -2.0500 0.6200 0.0000 C 0 0 0 0 0 0 -3.0300 0.6200 0.0000 C 0 0 0 0 0 0 -4.0200 0.6200 0.0000 O 0 0 0 0 0 0 -3.0300 1.6000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.3700 0.0000 C 0 0 0 0 0 0 2.1800 0.7300 0.0000 C 0 0 0 0 0 0 3.0300 0.2300 0.0000 C 0 0 0 0 0 0 3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 4.0200 -0.7500 0.0000 C 0 0 0 0 0 0 3.5300 -1.6000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 14 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 M END > (4565) S530247 > (4565) C16H24O2 > (4565) 248.365356445313 > (4565) > (4565) 58 > (4565) E > (4565) 2 > (4565) MyriaScreenII > (4565) http://myriascreen.com/ > (4565) O1C(CCc2cc(ccc12)CCC(O)(C)C)(C)C > (4565) 4-(2,2-dimethylchroman-6-yl)-2-methylbutan-2-ol > (4565) 2 > (4565) 4 > (4565) 4 > (4565) -4.68027639389038 > (4565) 5.164381980896 > (4565) 2 > (4565) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 1 0 0 0 0 0999 V2000 -4.3800 -2.7500 0.0000 C 0 0 0 0 0 0 -4.3800 -1.9400 0.0000 O 0 0 0 0 0 0 -3.4100 -2.7500 0.0000 O 0 0 0 0 0 0 -2.5800 -2.2700 0.0000 C 0 0 0 0 0 0 -1.7600 -2.7500 0.0000 C 0 0 0 0 0 0 -0.9300 -2.2700 0.0000 C 0 0 0 0 0 0 -0.1000 -2.7500 0.0000 C 0 0 0 0 0 0 0.7300 -2.2700 0.0000 C 0 0 0 0 0 0 0.7300 -1.3200 0.0000 C 0 0 0 0 0 0 -0.1000 -0.8500 0.0000 C 0 0 0 0 0 0 -0.1000 0.1000 0.0000 C 0 0 0 0 0 0 0.7300 0.5800 0.0000 C 0 0 0 0 0 0 1.5500 0.1000 0.0000 C 0 0 0 0 0 0 1.5500 -0.8500 0.0000 C 0 0 0 0 0 0 3.5000 -0.8500 0.0000 C 0 0 0 0 0 0 3.5000 0.0900 0.0000 C 0 0 0 0 0 0 2.5200 0.6600 0.0000 C 0 0 2 0 0 0 2.5200 1.9400 0.0000 C 0 0 0 0 0 0 2.5200 2.7500 0.0000 O 0 0 0 0 0 0 3.5200 1.9400 0.0000 C 0 0 0 0 0 0 3.5600 1.2700 0.0000 O 0 0 0 0 0 0 4.5200 1.2700 0.0000 C 0 0 0 0 0 0 4.5200 0.4300 0.0000 O 0 0 0 0 0 0 5.5200 1.2700 0.0000 C 0 0 0 0 0 0 1.5500 0.9400 0.0000 C 0 0 0 0 0 0 -0.9300 -1.3200 0.0000 C 0 0 0 0 0 0 -1.7600 -0.8400 0.0000 C 0 0 0 0 0 0 -2.5800 -1.3200 0.0000 C 0 0 0 0 0 0 -0.9300 -0.5500 0.0000 C 0 0 0 0 0 0 -5.5200 -2.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 30 1 0 3 4 1 0 4 5 1 0 4 28 1 0 5 6 1 0 6 7 2 0 6 26 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 10 26 1 0 11 12 1 0 12 13 1 0 13 14 1 0 17 13 1 0 13 25 1 0 14 15 1 0 15 16 1 0 17 16 1 0 17 18 1 0 17 21 1 6 18 19 2 0 18 20 1 0 21 22 1 0 22 23 2 0 22 24 1 0 26 27 1 0 26 29 1 0 27 28 1 0 M END > (4566) S533629 > (4566) C25H36O5 > (4566) 416.557830810547 > (4566) > (4566) 58 > (4566) F > (4566) 2 > (4566) MyriaScreenII > (4566) http://myriascreen.com/ > (4566) C(OC1CC2=CCC3C(CCC4(C3CC[C]4(C(=O)C)OC(=O)C)C)C2(CC1)C)(=O)C > (4566) (14R)-14-acetyl-14-acetyloxy-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]hep tadec-7-en-5-yl acetate > (4566) 5 > (4566) 3 > (4566) 4 > (4566) -6.09865140914917 > (4566) 7.08533382415771 > (4566) 5 > (4566) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.1500 -0.4800 0.0000 N 0 0 0 0 0 0 -0.2600 0.0300 0.0000 C 0 0 0 0 0 0 -0.2600 1.0500 0.0000 C 0 0 0 0 0 0 -1.1500 1.5700 0.0000 C 0 0 0 0 0 0 -2.0300 1.0500 0.0000 C 0 0 0 0 0 0 -2.0300 0.0300 0.0000 C 0 0 0 0 0 0 -1.8100 2.2400 0.0000 O 0 0 0 0 0 0 -0.6600 2.0900 0.0000 C 0 0 0 0 0 0 0.3700 2.0900 0.0000 N 0 0 0 0 0 0 -1.1500 -1.3500 0.0000 C 0 0 0 0 0 0 -2.2800 -1.3500 0.0000 C 0 0 0 0 0 0 -2.7900 -0.4500 0.0000 C 0 0 0 0 0 0 -3.8200 -0.4500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.3500 0.0000 C 0 0 0 0 0 0 -3.8200 -2.2400 0.0000 C 0 0 0 0 0 0 -2.7900 -2.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 4 8 1 0 5 6 1 0 8 9 3 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (4567) S535516 > (4567) C13H16N2O > (4567) 216.282913208008 > (4567) > (4567) 58 > (4567) G > (4567) 2 > (4567) MyriaScreenII > (4567) http://myriascreen.com/ > (4567) N1(CCC(CC1)(O)C#N)Cc1ccccc1 > (4567) 4-hydroxy-1-benzylpiperidine-4-carbonitrile > (4567) 3 > (4567) 4 > (4567) 1 > (4567) -3.29332041740417 > (4567) 1.12635862827301 > (4567) 1 > (4567) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 2.6100 -1.7500 0.0000 Cl 0 0 0 0 0 0 1.7400 -1.2500 0.0000 C 0 0 0 0 0 0 1.7400 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 N 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -1.7400 1.7500 0.0000 C 0 0 0 0 0 0 -2.6100 1.2500 0.0000 N 0 0 0 0 0 0 -2.6100 0.2500 0.0000 C 0 0 0 0 0 0 -1.7400 -0.2500 0.0000 C 0 0 0 0 0 0 2.5700 0.2300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 14 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (4568) S535591 > (4568) C10H12Cl2N2 > (4568) 231.124160766602 > (4568) > (4568) 58 > (4568) H > (4568) 2 > (4568) MyriaScreenII > (4568) http://myriascreen.com/ > (4568) Clc1c(cc(cc1)N1CCNCC1)Cl > (4568) (3,4-dichlorophenyl)piperazine > (4568) 2 > (4568) 4 > (4568) 0 > (4568) -3.73895645141602 > (4568) 2.79012036323547 > (4568) 0 > (4568) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 1 0 0 0 0 0999 V2000 1.3500 -1.7000 0.0000 O 0 0 0 0 0 0 0.6100 -1.2800 0.0000 C 0 0 0 0 0 0 0.6100 -0.3000 0.0000 C 0 0 0 0 0 0 -0.2300 0.1800 0.0000 C 0 0 0 0 0 0 -1.0700 -0.3100 0.0000 C 0 0 0 0 0 0 -1.0700 -1.2800 0.0000 C 0 0 1 0 0 0 -1.0700 -2.4100 0.0000 H 0 0 0 0 0 0 -0.2300 -1.7700 0.0000 C 0 0 0 0 0 0 -1.9200 -1.7700 0.0000 C 0 0 0 0 0 0 -2.7600 -1.2800 0.0000 C 0 0 0 0 0 0 -2.7600 -0.3100 0.0000 C 0 0 0 0 0 0 -1.9200 0.1800 0.0000 C 0 0 0 0 0 0 -3.5200 -0.8200 0.0000 O 0 0 0 0 0 0 -1.0700 0.4100 0.0000 C 0 0 0 0 0 0 -0.2300 1.1600 0.0000 C 0 0 0 0 0 0 0.6100 1.6400 0.0000 C 0 0 0 0 0 0 1.4500 1.1600 0.0000 C 0 0 0 0 0 0 1.4500 0.1800 0.0000 C 0 0 0 0 0 0 3.5300 0.1800 0.0000 C 0 0 0 0 0 0 3.5300 1.0400 0.0000 C 0 0 0 0 0 0 2.3900 1.7000 0.0000 C 0 0 0 0 0 0 2.3900 2.4100 0.0000 O 0 0 0 0 0 0 1.4500 1.9500 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 8 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 15 1 0 6 5 1 0 5 12 1 0 5 14 1 0 6 7 1 6 6 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 21 1 0 17 23 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 M END > (4569) S540080 > (4569) C19H28O3 > (4569) 304.429534912109 > (4569) > (4569) 58 > (4569) A > (4569) 3 > (4569) MyriaScreenII > (4569) http://myriascreen.com/ > (4569) O=C1C2C(C3([C@@H](C1)CC(CC3)O)C)CCC1(C2CCC1=O)C > (4569) (7R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadecane-9,14- dione > (4569) 3 > (4569) 4 > (4569) 1 > (4569) -4.50939798355103 > (4569) 3.72449660301209 > (4569) 3 > (4569) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 7.6900 -5.8400 0.0000 C 0 0 0 0 0 0 7.1600 -6.4500 0.0000 O 0 0 0 0 0 0 6.9000 -5.1600 0.0000 O 0 0 0 0 0 0 6.6300 -4.4000 0.0000 C 0 0 0 0 0 0 5.6800 -4.2400 0.0000 C 0 0 0 0 0 0 5.3400 -3.3200 0.0000 C 0 0 0 0 0 0 5.9700 -2.5900 0.0000 C 0 0 0 0 0 0 6.9200 -2.7500 0.0000 C 0 0 0 0 0 0 7.5500 -2.0000 0.0000 C 0 0 0 0 0 0 7.2200 -1.0900 0.0000 C 0 0 0 0 0 0 6.2600 -0.9200 0.0000 C 0 0 0 0 0 0 5.6400 -1.6700 0.0000 C 0 0 0 0 0 0 4.6800 -1.5100 0.0000 C 0 0 0 0 0 0 4.3500 -0.5900 0.0000 C 0 0 0 0 0 0 3.5900 -0.4600 0.0000 O 0 0 0 0 0 0 3.4200 -1.4500 0.0000 C 0 0 0 0 0 0 2.6000 -1.3100 0.0000 O 0 0 0 0 0 0 4.9700 0.1600 0.0000 C 0 0 0 0 0 0 5.9300 -0.0100 0.0000 C 0 0 0 0 0 0 6.2900 2.0600 0.0000 C 0 0 0 0 0 0 5.4300 2.2000 0.0000 C 0 0 0 0 0 0 4.5900 1.2000 0.0000 C 0 0 0 0 0 0 3.7700 1.3400 0.0000 C 0 0 0 0 0 0 3.4200 2.2800 0.0000 C 0 0 0 0 0 0 3.4100 3.2800 0.0000 C 0 0 0 0 0 0 2.9000 4.3000 0.0000 C 0 0 0 0 0 0 2.7700 4.5600 0.0000 O 0 0 0 0 0 0 2.0000 3.8500 0.0000 O 0 0 0 0 0 0 2.8200 0.2000 0.0000 C 0 0 0 0 0 0 4.1500 0.3000 0.0000 C 0 0 0 0 0 0 7.2600 -3.6500 0.0000 C 0 0 0 0 0 0 5.1400 -2.4400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 1 0 4 5 1 0 4 31 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 7 32 1 0 8 9 1 0 8 31 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 19 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 18 1 0 15 16 1 0 16 17 2 0 18 19 1 0 18 22 1 0 18 30 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 29 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 M END > (4570) S540633 > (4570) C26H40O6 > (4570) 448.600006103516 > (4570) > (4570) 58 > (4570) B > (4570) 3 > (4570) MyriaScreenII > (4570) http://myriascreen.com/ > (4570) C(OC1CCC2(C(CCC3C2CC(OC=O)C2(C3CCC2C(CCC(=O)O)C)C)C1)C)=O > (4570) 4-(5,16-dicarbonyloxy-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-1 4-yl)pentanoic acid > (4570) 6 > (4570) 3 > (4570) 9 > (4570) -6.47449350357056 > (4570) 8.36246490478516 > (4570) 6 > (4570) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 0.1700 -0.6100 0.0000 C 0 0 0 0 0 0 0.9900 -1.0900 0.0000 C 0 0 0 0 0 0 1.8100 -0.6100 0.0000 C 0 0 0 0 0 0 2.6300 -1.0800 0.0000 C 0 0 0 0 0 0 2.6300 -2.0300 0.0000 C 0 0 0 0 0 0 1.8100 -2.5000 0.0000 O 0 0 0 0 0 0 0.9900 -2.0300 0.0000 C 0 0 0 0 0 0 0.1700 -2.5000 0.0000 O 0 0 0 0 0 0 3.4400 -2.5000 0.0000 C 0 0 0 0 0 0 4.2600 -2.0300 0.0000 C 0 0 0 0 0 0 4.2600 -1.0900 0.0000 C 0 0 0 0 0 0 3.4400 -0.6100 0.0000 C 0 0 0 0 0 0 1.8100 0.3500 0.0000 O 0 0 0 0 0 0 -1.8100 -1.7500 0.0000 C 0 0 0 0 0 0 -1.8100 -2.7000 0.0000 C 0 0 0 0 0 0 -2.6300 -3.1700 0.0000 C 0 0 0 0 0 0 -3.4400 -2.7000 0.0000 C 0 0 0 0 0 0 -3.4400 -1.7500 0.0000 O 0 0 0 0 0 0 -2.6300 -1.2800 0.0000 C 0 0 0 0 0 0 -2.6300 -0.3400 0.0000 O 0 0 0 0 0 0 -4.2600 -3.1700 0.0000 C 0 0 0 0 0 0 -4.2600 -4.1100 0.0000 C 0 0 0 0 0 0 -3.4400 -4.5900 0.0000 C 0 0 0 0 0 0 -2.6300 -4.1100 0.0000 C 0 0 0 0 0 0 -0.9600 -3.1900 0.0000 O 0 0 0 0 0 0 0.1700 1.1800 0.0000 C 0 0 0 0 0 0 0.9900 1.6600 0.0000 C 0 0 0 0 0 0 0.9900 2.6000 0.0000 C 0 0 0 0 0 0 0.1700 3.0700 0.0000 C 0 0 0 0 0 0 -0.6500 2.6000 0.0000 C 0 0 0 0 0 0 -0.6500 1.6600 0.0000 C 0 0 0 0 0 0 0.1700 4.0000 0.0000 C 0 0 0 0 0 0 0.9900 4.4800 0.0000 C 0 0 0 0 0 0 -0.4100 4.5900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 26 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 13 1 0 4 5 2 0 4 12 1 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 2 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 2 0 14 19 1 0 15 16 1 0 15 25 1 0 16 17 1 0 16 24 2 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 21 22 1 0 22 23 2 0 23 24 1 0 26 27 2 0 26 31 1 0 27 28 1 0 28 29 2 0 29 30 1 0 29 32 1 0 30 31 2 0 32 33 1 0 32 34 1 0 M END > (4571) S542385 > (4571) C28H22O6 > (4571) 454.479064941406 > (4571) > (4571) 58 > (4571) C > (4571) 3 > (4571) MyriaScreenII > (4571) http://myriascreen.com/ > (4571) C(c1c(c2c(oc1=O)cccc2)O)(c1c(c2c(oc1=O)cccc2)O)c1ccc(cc1)C(C)C > (4571) 4-hydroxy-3-{(4-hydroxy-2-oxochromen-3-yl)[4-(methylethyl)phenyl]methyl}chrome n-2-one > (4571) 6 > (4571) 3 > (4571) 4 > (4571) -5.97751569747925 > (4571) 6.53521537780762 > (4571) 6 > (4571) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.7900 -1.0400 0.0000 N 0 0 0 0 0 0 -3.5000 -0.6200 0.0000 C 0 0 0 0 0 0 -3.5000 0.2000 0.0000 C 0 0 0 0 0 0 -2.0100 0.2000 0.0000 C 0 0 0 0 0 0 -2.0100 -0.5900 0.0000 C 0 0 0 0 0 0 -1.1600 0.8400 0.0000 C 0 0 0 0 0 0 0.0700 0.1400 0.0000 C 0 0 0 0 0 0 1.2600 0.8200 0.0000 C 0 0 0 0 0 0 2.4800 0.8100 0.0000 C 0 0 0 0 0 0 2.4700 0.1300 0.0000 O 0 0 0 0 0 0 3.6400 1.5200 0.0000 O 0 0 0 0 0 0 4.9200 0.7100 0.0000 C 0 0 0 0 0 0 -4.2100 0.6000 0.0000 C 0 0 0 0 0 0 -4.9200 0.2000 0.0000 C 0 0 0 0 0 0 -4.9200 -0.6200 0.0000 C 0 0 0 0 0 0 -4.2100 -1.0300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 16 1 0 3 4 1 0 3 13 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (4572) S544671 > (4572) C13H15NO2 > (4572) 217.267639160156 > (4572) > (4572) 58 > (4572) D > (4572) 3 > (4572) MyriaScreenII > (4572) http://myriascreen.com/ > (4572) [nH]1cc(c2c1cccc2)CCCC(=O)OC > (4572) methyl 4-indol-3-ylbutanoate > (4572) 3 > (4572) 4 > (4572) 5 > (4572) -4.02610921859741 > (4572) 3.49782800674438 > (4572) 2 > (4572) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -0.7500 0.7100 0.0000 C 0 0 0 0 0 0 0.2000 1.0200 0.0000 N 0 0 0 0 0 0 0.9500 0.3500 0.0000 C 0 0 0 0 0 0 0.7400 -0.6300 0.0000 C 0 0 0 0 0 0 1.4900 -1.2900 0.0000 C 0 0 0 0 0 0 2.4400 -0.9700 0.0000 C 0 0 0 0 0 0 2.6400 0.0000 0.0000 C 0 0 0 0 0 0 1.9000 0.6700 0.0000 C 0 0 0 0 0 0 -1.5600 1.2900 0.0000 N 0 0 0 0 0 0 -2.3600 0.7100 0.0000 N 0 0 0 0 0 0 -2.0500 -0.2500 0.0000 C 0 0 0 0 0 0 -1.0600 -0.2500 0.0000 S 0 0 0 0 0 0 -2.6400 -1.0600 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 12 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 M END > (4573) S545929 > (4573) C8H13N3S2 > (4573) 215.343444824219 > (4573) > (4573) 58 > (4573) E > (4573) 3 > (4573) MyriaScreenII > (4573) http://myriascreen.com/ > (4573) c1(NC2CCCCC2)n[nH]c(s1)=S > (4573) 5-(cyclohexylamino)-1,3,4-thiadiazoline-2-thione > (4573) 3 > (4573) 4 > (4573) 1 > (4573) -3.57082295417786 > (4573) 2.85225963592529 > (4573) 0 > (4573) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.7000 1.2000 0.0000 C 0 0 0 0 0 0 0.2600 1.5200 0.0000 N 0 0 0 0 0 0 1.0000 0.9600 0.0000 C 0 0 0 0 0 0 1.9500 1.2800 0.0000 C 0 0 0 0 0 0 2.7000 0.6200 0.0000 C 0 0 0 0 0 0 2.5000 -0.3700 0.0000 C 0 0 0 0 0 0 1.5500 -0.6900 0.0000 C 0 0 0 0 0 0 0.8000 -0.0200 0.0000 C 0 0 0 0 0 0 3.2600 -1.0300 0.0000 S 0 0 0 0 0 0 3.9200 -0.2700 0.0000 N 0 0 0 0 0 0 2.6000 -1.7800 0.0000 O 0 0 0 0 0 0 4.0100 -1.6900 0.0000 O 0 0 0 0 0 0 -1.5200 1.7800 0.0000 O 0 0 0 0 0 0 -2.3200 1.1800 0.0000 C 0 0 0 0 0 0 -2.0100 0.2300 0.0000 C 0 0 0 0 0 0 -1.0000 0.2400 0.0000 C 0 0 0 0 0 0 -0.4000 -0.5700 0.0000 O 0 0 0 0 0 0 -2.5900 -0.5900 0.0000 O 0 0 0 0 0 0 -3.2700 1.4800 0.0000 C 0 0 0 0 0 0 -4.0100 0.8100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 16 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 9 11 2 0 9 12 2 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 15 18 1 0 16 17 1 0 19 20 1 0 M END > (4574) S546933 > (4574) C11H16N2O6S > (4574) 304.323913574219 > (4574) > (4574) 58 > (4574) F > (4574) 3 > (4574) MyriaScreenII > (4574) http://myriascreen.com/ > (4574) N(C1OC(CO)C(C1O)O)c1ccc(cc1)S(N)(=O)=O > (4574) 4-{[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}benzenesulfona mide > (4574) 8 > (4574) 3 > (4574) 2 > (4574) -2.0347113609314 > (4574) -2.62936925888062 > (4574) 6 > (4574) 6 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 0.4900 0.2300 0.0000 C 0 0 0 0 0 0 -0.3600 0.7300 0.0000 C 0 0 0 0 0 0 -1.2300 0.2300 0.0000 C 0 0 0 0 0 0 -1.2300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.3600 -1.2500 0.0000 C 0 0 0 0 0 0 0.4900 -0.7500 0.0000 C 0 0 0 0 0 0 -0.3600 -2.2300 0.0000 C 0 0 0 0 0 0 -1.5000 1.3100 0.0000 C 0 0 0 0 0 0 -2.2100 0.2300 0.0000 C 0 0 0 0 0 0 1.3600 0.7400 0.0000 N 0 0 0 0 0 0 1.3600 1.7400 0.0000 C 0 0 0 0 0 0 2.2100 2.2300 0.0000 S 0 0 0 0 0 0 0.5000 2.2300 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 8 1 0 3 9 1 0 4 5 1 0 5 6 1 0 5 7 1 0 10 11 1 0 11 12 1 0 11 13 2 0 M END > (4575) S549495 > (4575) C10H19NS2 > (4575) 217.399597167969 > (4575) > (4575) 58 > (4575) G > (4575) 3 > (4575) MyriaScreenII > (4575) http://myriascreen.com/ > (4575) C1C(CC(C)CC1(C)C)NC(S)=S > (4575) [(3,3,5-trimethylcyclohexyl)amino]methanedithioic acid > (4575) 1 > (4575) 4 > (4575) 2 > (4575) -4.1989278793335 > (4575) 4.32810544967651 > (4575) 0 > (4575) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 1.2500 -1.7400 0.0000 S 0 0 0 0 0 0 1.2400 -0.7400 0.0000 C 0 0 0 0 0 0 0.3800 -0.2400 0.0000 C 0 0 0 0 0 0 0.3700 0.7600 0.0000 C 0 0 0 0 0 0 -0.5100 1.2500 0.0000 N 0 0 0 0 0 0 -0.5100 2.2400 0.0000 C 0 0 0 0 0 0 -1.3900 2.7400 0.0000 C 0 0 0 0 0 0 -2.2500 2.2500 0.0000 C 0 0 0 0 0 0 -2.2500 1.2500 0.0000 C 0 0 0 0 0 0 -1.3900 0.7500 0.0000 C 0 0 0 0 0 0 2.2500 -1.7400 0.0000 O 0 0 0 0 0 0 0.2500 -1.7500 0.0000 O 0 0 0 0 0 0 1.2500 -2.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 12 2 0 1 13 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 M END > (4576) S551732 > (4576) C8H17NO3S > (4576) 207.293914794922 > (4576) > (4576) 58 > (4576) H > (4576) 3 > (4576) MyriaScreenII > (4576) http://myriascreen.com/ > (4576) S(CCCN1CCCCC1)(O)(=O)=O > (4576) 3-piperidylpropanesulfonic acid > (4576) 4 > (4576) 4 > (4576) 4 > (4576) -3.0359308719635 > (4576) 0.857088923454285 > (4576) 3 > (4576) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -2.6800 -1.3600 0.0000 O 0 0 0 0 0 0 -2.1000 -0.5800 0.0000 S 0 0 0 0 0 0 -1.6500 -1.3800 0.0000 O 0 0 0 0 0 0 -2.8100 -0.1800 0.0000 C 0 0 0 0 0 0 -2.8100 0.5000 0.0000 C 0 0 0 0 0 0 -1.3100 0.5000 0.0000 C 0 0 0 0 0 0 -1.3100 -0.1200 0.0000 C 0 0 0 0 0 0 -0.6200 1.0600 0.0000 O 0 0 0 0 0 0 -0.6800 2.2400 0.0000 C 0 0 0 0 0 0 0.2200 3.2100 0.0000 C 0 0 0 0 0 0 0.1600 4.4000 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 2 0 2 4 1 0 2 7 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 M END > (4577) S556734 > (4577) C7H12O3S > (4577) 176.236480712891 > (4577) > (4577) 58 > (4577) A > (4577) 4 > (4577) MyriaScreenII > (4577) http://myriascreen.com/ > (4577) O=S1(=O)CCC(C1)OCC=C > (4577) 3-prop-2-enyloxythiolane-1,1-dione > (4577) 3 > (4577) 4 > (4577) 3 > (4577) -2.55418467521667 > (4577) -0.652460336685181 > (4577) 3 > (4577) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -0.3000 -0.2700 0.0000 C 0 0 0 0 0 0 -0.3000 0.7300 0.0000 N 0 0 0 0 0 0 0.5600 1.2300 0.0000 C 0 0 0 0 0 0 1.4300 0.7300 0.0000 N 0 0 0 0 0 0 1.4300 -0.2700 0.0000 C 0 0 0 0 0 0 0.5600 -0.7700 0.0000 N 0 0 0 0 0 0 2.3000 -0.7700 0.0000 N 0 0 0 0 0 0 0.5600 2.2300 0.0000 N 0 0 0 0 0 0 -1.1700 -0.7700 0.0000 C 0 0 0 0 0 0 -1.4300 -1.7300 0.0000 C 0 0 0 0 0 0 -0.4600 -1.9900 0.0000 C 0 0 0 0 0 0 -2.3000 -2.2300 0.0000 C 0 0 0 0 0 0 -2.1300 -0.5100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 9 10 1 0 9 13 2 0 10 11 1 0 10 12 1 0 M END > (4578) S557056 > (4578) C7H11N5O > (4578) 181.19743347168 > (4578) > (4578) 58 > (4578) B > (4578) 4 > (4578) MyriaScreenII > (4578) http://myriascreen.com/ > (4578) c1(nc(nc(n1)N)N)C(C(C)C)=O > (4578) 1-(4,6-diamino(1,3,5-triazin-2-yl))-2-methylpropan-1-one > (4578) 6 > (4578) 4 > (4578) 1 > (4578) -2.43766021728516 > (4578) -0.574470341205597 > (4578) 1 > (4578) 4 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8100 -0.2500 0.0000 C 0 0 0 0 0 0 0.0500 -0.7500 0.0000 C 0 0 0 0 0 0 0.9200 -0.2500 0.0000 N 0 0 0 0 0 0 0.9200 0.7500 0.0000 C 0 0 0 0 0 0 0.0500 1.2500 0.0000 N 0 0 0 0 0 0 -0.8100 0.7500 0.0000 C 0 0 0 0 0 0 -1.3200 1.6200 0.0000 C 0 0 0 0 0 0 -1.7800 0.4900 0.0000 O 0 0 0 0 0 0 1.7800 1.2500 0.0000 S 0 0 0 0 0 0 0.5500 -1.6200 0.0000 C 0 0 0 0 0 0 -0.4500 -1.6200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 10 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 1 0 M END > (4579) S565822 > (4579) C7H16N2OS > (4579) 176.282913208008 > (4579) > (4579) 58 > (4579) C > (4579) 4 > (4579) MyriaScreenII > (4579) http://myriascreen.com/ > (4579) C1C(NC(NC1(C)O)S)(C)C > (4579) 4,6,6-trimethyl-2-sulfanyl-1,3-diazaperhydroin-4-ol > (4579) 3 > (4579) 4 > (4579) 2 > (4579) -2.60302066802979 > (4579) 0.418037056922913 > (4579) 1 > (4579) 3 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 -0.1000 -0.4000 0.0000 N 0 0 0 0 0 0 0.2100 0.5500 0.0000 N 0 0 0 0 0 0 -0.6000 1.1400 0.0000 C 0 0 0 0 0 0 -1.4000 0.5500 0.0000 C 0 0 0 0 0 0 -1.0900 -0.4000 0.0000 C 0 0 0 0 0 0 -0.6000 2.1400 0.0000 C 0 0 0 0 0 0 0.4000 -1.2700 0.0000 C 0 0 0 0 0 0 1.4000 -1.2700 0.0000 N 0 0 0 0 0 0 -0.1000 -2.1400 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 7 1 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 2 0 7 8 1 0 7 9 2 0 M END > (4580) S566802 > (4580) C5H7N3S > (4580) 141.196792602539 > (4580) > (4580) 58 > (4580) D > (4580) 4 > (4580) MyriaScreenII > (4580) http://myriascreen.com/ > (4580) n1(nc(C)cc1)C(N)=S > (4580) amino(3-methylpyrazolyl)methane-1-thione > (4580) 3 > (4580) 4 > (4580) 0 > (4580) -2.57236003875732 > (4580) 0.289160221815109 > (4580) 0 > (4580) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.9600 1.7400 0.0000 N 0 0 0 0 0 0 -0.8800 0.7100 0.0000 C 0 0 0 0 0 0 -0.2200 0.3500 0.0000 C 0 0 0 0 0 0 -0.2200 -0.2400 0.0000 C 0 0 0 0 0 0 0.6900 -0.7500 0.0000 C 0 0 0 0 0 0 0.6900 -1.8100 0.0000 C 0 0 0 0 0 0 -0.2200 -2.3200 0.0000 C 0 0 0 0 0 0 -1.1300 -1.8100 0.0000 C 0 0 0 0 0 0 -1.1300 -0.7500 0.0000 C 0 0 0 0 0 0 0.5800 0.3500 0.0000 C 0 0 0 0 0 0 1.1000 -0.5700 0.0000 C 0 0 0 0 0 0 2.1500 -0.5700 0.0000 C 0 0 0 0 0 0 2.7000 0.3500 0.0000 C 0 0 0 0 0 0 2.1500 1.2600 0.0000 C 0 0 0 0 0 0 1.1000 1.2600 0.0000 C 0 0 0 0 0 0 -0.2200 1.2600 0.0000 O 0 0 0 0 0 0 -1.7800 0.1500 0.0000 C 0 0 0 0 0 0 -2.7200 0.6400 0.0000 C 0 0 0 0 0 0 -2.7400 1.7000 0.0000 C 0 0 0 0 0 0 -1.8400 2.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 2 0 2 3 1 0 2 17 2 0 3 4 1 0 3 10 1 0 3 16 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (4581) S570451 > (4581) C18H15NO > (4581) 261.3232421875 > (4581) > (4581) 58 > (4581) E > (4581) 4 > (4581) MyriaScreenII > (4581) http://myriascreen.com/ > (4581) n1ccccc1C(c1ccccc1)(c1ccccc1)O > (4581) diphenyl-2-pyridylmethan-1-ol > (4581) 2 > (4581) 4 > (4581) 2 > (4581) -4.65061616897583 > (4581) 4.74956798553467 > (4581) 1 > (4581) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.0000 1.5600 0.0000 C 0 0 0 0 0 0 0.8000 1.1000 0.0000 N 0 0 0 0 0 0 0.7900 -1.1000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5600 0.0000 C 0 0 0 0 0 0 0.0000 -2.4800 0.0000 C 0 0 0 0 0 0 0.7900 -2.9400 0.0000 C 0 0 0 0 0 0 1.5900 -2.4900 0.0000 C 0 0 0 0 0 0 1.5900 -1.5600 0.0000 N 0 0 0 0 0 0 -0.8000 -1.1100 0.0000 C 0 0 0 0 0 0 0.0000 2.4900 0.0000 C 0 0 0 0 0 0 -0.7900 2.9400 0.0000 C 0 0 0 0 0 0 -1.5900 2.4800 0.0000 C 0 0 0 0 0 0 -1.6000 1.5700 0.0000 C 0 0 0 0 0 0 -0.8000 1.1000 0.0000 N 0 0 0 0 0 0 0.7900 2.9500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 14 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 2 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 2 0 M END > (4582) S570699 > (4582) C12H13N3 > (4582) 199.255447387695 > (4582) > (4582) 58 > (4582) F > (4582) 4 > (4582) MyriaScreenII > (4582) http://myriascreen.com/ > (4582) c1(Nc2c(cccn2)C)c(cccn1)C > (4582) bis(3-methyl-2-pyridyl)amine > (4582) 3 > (4582) 4 > (4582) 0 > (4582) -3.38881897926331 > (4582) 1.59255313873291 > (4582) 0 > (4582) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.3500 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4500 0.2400 0.0000 C 0 0 0 0 0 0 0.6300 -0.2400 0.0000 C 0 0 0 0 0 0 1.5600 0.2400 0.0000 C 0 0 0 0 0 0 2.4000 -0.2400 0.0000 C 0 0 0 0 0 0 2.8900 0.6300 0.0000 C 0 0 0 0 0 0 3.9000 0.6300 0.0000 C 0 0 0 0 0 0 4.3900 -0.2400 0.0000 C 0 0 0 0 0 0 3.9000 -1.1100 0.0000 C 0 0 0 0 0 0 2.8900 -1.1100 0.0000 C 0 0 0 0 0 0 1.9800 -0.9000 0.0000 O 0 0 0 0 0 0 -2.4000 0.2400 0.0000 C 0 0 0 0 0 0 -2.8900 1.1100 0.0000 C 0 0 0 0 0 0 -3.9000 1.1100 0.0000 C 0 0 0 0 0 0 -4.3900 0.2400 0.0000 C 0 0 0 0 0 0 -3.9000 -0.6300 0.0000 C 0 0 0 0 0 0 -2.8900 -0.6300 0.0000 C 0 0 0 0 0 0 -1.9900 0.9700 0.0000 O 0 0 0 0 0 0 1 2 3 0 1 12 1 0 2 3 1 0 3 4 3 0 4 5 1 0 5 6 1 0 5 10 1 0 5 11 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 12 13 1 0 12 17 1 0 12 18 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (4583) S576883 > (4583) C16H22O2 > (4583) 246.349487304688 > (4583) > (4583) 58 > (4583) G > (4583) 4 > (4583) MyriaScreenII > (4583) http://myriascreen.com/ > (4583) C(C1(CCCCC1)O)#CC#CC1(CCCCC1)O > (4583) 1-[4-(hydroxycyclohexyl)buta-1,3-diynyl]cyclohexan-1-ol > (4583) 2 > (4583) 4 > (4583) 2 > (4583) -4.14171934127808 > (4583) 3.84400844573975 > (4583) 2 > (4583) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.9900 -0.3500 0.0000 C 0 0 0 0 0 0 0.9900 -1.3300 0.0000 C 0 0 0 0 0 0 0.1400 -1.8200 0.0000 C 0 0 0 0 0 0 -0.7100 -1.3300 0.0000 C 0 0 0 0 0 0 -0.7100 -0.3500 0.0000 C 0 0 0 0 0 0 0.1400 0.1400 0.0000 C 0 0 0 0 0 0 -1.9200 0.3500 0.0000 S 0 0 0 0 0 0 -2.7600 0.8400 0.0000 C 0 0 0 0 0 0 -3.4500 0.1500 0.0000 F 0 0 0 0 0 0 -2.7600 1.8200 0.0000 F 0 0 0 0 0 0 -1.4300 1.1900 0.0000 O 0 0 0 0 0 0 -2.4000 -0.5000 0.0000 O 0 0 0 0 0 0 1.9100 -1.6300 0.0000 S 0 0 0 0 0 0 2.4900 -0.8400 0.0000 C 0 0 0 0 0 0 1.9100 -0.0500 0.0000 N 0 0 0 0 0 0 1.9100 0.9300 0.0000 C 0 0 0 0 0 0 3.4500 -0.8400 0.0000 S 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 11 2 0 7 12 2 0 8 9 1 0 8 10 1 0 13 14 1 0 14 15 1 0 14 17 2 0 15 16 1 0 M END > (4584) S578444 > (4584) C9H7F2NO2S3 > (4584) 295.354919433594 > (4584) > (4584) 58 > (4584) H > (4584) 4 > (4584) MyriaScreenII > (4584) http://myriascreen.com/ > (4584) c12c(ccc(c1)S(C(F)F)(=O)=O)sc(n2C)=S > (4584) 5-[(difluoromethyl)sulfonyl]-3-methyl-3-hydrobenzothiazole-2-thione > (4584) 3 > (4584) 4 > (4584) 2 > (4584) -3.50099587440491 > (4584) 1.30373072624207 > (4584) 2 > (4584) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.8200 -0.3500 0.0000 C 0 0 0 0 0 0 0.8200 -1.3300 0.0000 C 0 0 0 0 0 0 1.7500 -1.6300 0.0000 S 0 0 0 0 0 0 2.3300 -0.8400 0.0000 C 0 0 0 0 0 0 1.7500 -0.0500 0.0000 N 0 0 0 0 0 0 3.2900 -0.8400 0.0000 S 0 0 0 0 0 0 3.7800 0.0100 0.0000 C 0 0 0 0 0 0 -0.0300 -1.8200 0.0000 C 0 0 0 0 0 0 -0.8800 -1.3300 0.0000 C 0 0 0 0 0 0 -0.8800 -0.3500 0.0000 C 0 0 0 0 0 0 -0.0300 0.1300 0.0000 C 0 0 0 0 0 0 -2.0800 0.3500 0.0000 S 0 0 0 0 0 0 -2.9300 0.8400 0.0000 C 0 0 0 0 0 0 -3.7800 0.3500 0.0000 F 0 0 0 0 0 0 -2.9300 1.8200 0.0000 F 0 0 0 0 0 0 -1.6000 1.1900 0.0000 O 0 0 0 0 0 0 -2.5700 -0.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 16 2 0 12 17 2 0 13 14 1 0 13 15 1 0 M END > (4585) S583006 > (4585) C9H7F2NO2S3 > (4585) 295.354919433594 > (4585) > (4585) 58 > (4585) A > (4585) 5 > (4585) MyriaScreenII > (4585) http://myriascreen.com/ > (4585) c12c(sc(n2)SC)ccc(c1)S(C(F)F)(=O)=O > (4585) 5-[(difluoromethyl)sulfonyl]-2-methylthiobenzothiazole > (4585) 3 > (4585) 4 > (4585) 3 > (4585) -3.63156700134277 > (4585) 1.65240561962128 > (4585) 2 > (4585) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.9800 -0.6700 0.0000 O 0 0 0 0 0 0 -1.3300 -0.2900 0.0000 C 0 0 0 0 0 0 -1.3300 0.7100 0.0000 N 0 0 0 0 0 0 -0.4700 1.2300 0.0000 C 0 0 0 0 0 0 -0.4700 1.8200 0.0000 O 0 0 0 0 0 0 0.4000 0.7100 0.0000 C 0 0 0 0 0 0 2.2600 0.7100 0.0000 N 0 0 0 0 0 0 2.2600 -0.2900 0.0000 N 0 0 0 0 0 0 1.3300 -0.8100 0.0000 N 0 0 0 0 0 0 0.4000 -0.2900 0.0000 C 0 0 0 0 0 0 -0.4700 -0.8100 0.0000 N 0 0 0 0 0 0 -0.4700 -1.8200 0.0000 C 0 0 0 0 0 0 -2.2600 1.3200 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 11 1 0 3 4 1 0 3 13 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 10 2 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (4586) S586730 > (4586) C6H7N5O2 > (4586) 181.154083251953 > (4586) > (4586) 58 > (4586) B > (4586) 5 > (4586) MyriaScreenII > (4586) http://myriascreen.com/ > (4586) O=c1n(c(=O)c2nn[nH]c2n1C)C > (4586) 4,6-dimethyl-4,6-dihydro-1,2,3-triazolo[5,4-d]pyrimidine-5,7-dione > (4586) 7 > (4586) 4 > (4586) 0 > (4586) -2.30503535270691 > (4586) -0.914169907569885 > (4586) 2 > (4586) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.4300 0.1400 0.0000 C 0 0 0 0 0 0 0.4300 1.1400 0.0000 N 0 0 0 0 0 0 1.3000 1.6400 0.0000 C 0 0 0 0 0 0 2.1700 1.1400 0.0000 N 0 0 0 0 0 0 2.1700 0.1400 0.0000 C 0 0 0 0 0 0 1.3000 -0.3600 0.0000 C 0 0 0 0 0 0 3.0300 -0.3600 0.0000 O 0 0 0 0 0 0 1.2900 2.6500 0.0000 C 0 0 0 0 0 0 2.0000 3.3500 0.0000 C 0 0 0 0 0 0 0.5900 3.3500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.3600 0.0000 C 0 0 0 0 0 0 -0.4300 -1.3500 0.0000 O 0 0 0 0 0 0 -1.3000 -1.8500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.3500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.8500 0.0000 C 0 0 0 0 0 0 -3.0300 -2.8500 0.0000 C 0 0 0 0 0 0 -2.1800 -3.3500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.8500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 8 9 1 0 8 10 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (4587) S591653 > (4587) C14H16N2O2 > (4587) 244.293319702148 > (4587) > (4587) 58 > (4587) C > (4587) 5 > (4587) MyriaScreenII > (4587) http://myriascreen.com/ > (4587) c1(nc(nc(c1)O)C(C)C)COc1ccccc1 > (4587) 2-(methylethyl)-6-(phenoxymethyl)pyrimidin-4-ol > (4587) 4 > (4587) 4 > (4587) 4 > (4587) -3.82057690620422 > (4587) 2.60289120674133 > (4587) 2 > (4587) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 30 0 0 0 0 0 0 0 0999 V2000 -5.9900 -3.2500 0.0000 O 0 0 0 0 0 0 -5.2900 -3.6600 0.0000 C 0 0 0 0 0 0 -5.3000 -4.6600 0.0000 C 0 0 0 0 0 0 -4.2700 -5.0600 0.0000 N 0 0 0 0 0 0 -3.9400 -4.2100 0.0000 N 0 0 0 0 0 0 -2.7900 -4.2200 0.0000 C 0 0 0 0 0 0 -2.7900 -3.4700 0.0000 O 0 0 0 0 0 0 -1.7800 -3.6500 0.0000 O 0 0 0 0 0 0 -0.7300 -3.0600 0.0000 C 0 0 0 0 0 0 0.0700 -2.6100 0.0000 C 0 0 0 0 0 0 0.0600 -3.5200 0.0000 C 0 0 0 0 0 0 -1.2700 -2.0800 0.0000 C 0 0 0 0 0 0 -4.8900 -3.8500 0.0000 C 0 0 0 0 0 0 -6.0700 -4.0400 0.0000 C 0 0 0 0 0 0 -6.5500 -4.8700 0.0000 C 0 0 0 0 0 0 -6.8000 -5.8700 0.0000 C 0 0 0 0 0 0 -6.9600 -3.5900 0.0000 C 0 0 0 0 0 0 -4.8800 -2.9600 0.0000 C 0 0 0 0 0 0 -4.0800 -2.1700 0.0000 C 0 0 0 0 0 0 -5.0900 -2.2700 0.0000 C 0 0 0 0 0 0 -4.2000 -3.4600 0.0000 C 0 0 0 0 0 0 -3.1300 -5.0700 0.0000 C 0 0 0 0 0 0 -3.1300 -5.9900 0.0000 O 0 0 0 0 0 0 -2.0900 -5.6800 0.0000 O 0 0 0 0 0 0 -1.0700 -6.2800 0.0000 C 0 0 0 0 0 0 -0.2800 -6.7500 0.0000 C 0 0 0 0 0 0 -0.2800 -5.8300 0.0000 C 0 0 0 0 0 0 -1.6200 -7.2100 0.0000 C 0 0 0 0 0 0 -5.3000 -5.4500 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 18 1 0 3 4 1 0 3 15 1 0 3 29 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 13 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 13 14 1 0 13 18 1 0 13 21 1 0 14 15 2 0 14 17 1 0 15 16 1 0 18 19 1 0 18 20 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > (4588) S59278 > (4588) C22H36N2O5 > (4588) 408.538330078125 > (4588) > (4588) 58 > (4588) D > (4588) 5 > (4588) MyriaScreenII > (4588) http://myriascreen.com/ > (4588) O=C1C2(N(N(C(=O)OC(C)(C)C)C(C(=C2C)C)(C1(C)C)C)C(=O)OC(C)(C)C)C > (4588) tert-butyl 3-[(tert-butyl)oxycarbonyl]-1,4,5,6,8,8-hexamethyl-7-oxo-2,3-diazab icyclo[2.2.2]oct-5-ene-2-carboxylate > (4588) 7 > (4588) 4 > (4588) 2 > (4588) -5.60183715820313 > (4588) 5.50623083114624 > (4588) 5 > (4588) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 22 0 0 0 0 0 0 0 0999 V2000 -2.5200 1.4400 0.0000 O 0 0 0 0 0 0 -1.9200 -0.0600 0.0000 C 0 0 0 0 0 0 -2.6700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6700 0.3900 0.0000 C 0 0 0 0 0 0 -1.9100 0.8300 0.0000 C 0 0 0 0 0 0 -0.8600 0.8300 0.0000 C 0 0 0 0 0 0 -0.0800 1.2800 0.0000 C 0 0 0 0 0 0 0.6900 0.8300 0.0000 C 0 0 0 0 0 0 0.6900 -0.0600 0.0000 C 0 0 0 0 0 0 -0.0800 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8600 -0.0600 0.0000 C 0 0 0 0 0 0 -0.0800 -1.9400 0.0000 C 0 0 0 0 0 0 1.8400 0.6000 0.0000 C 0 0 0 0 0 0 2.6700 0.6000 0.0000 C 0 0 0 0 0 0 2.6700 1.3800 0.0000 C 0 0 0 0 0 0 1.6300 1.3800 0.0000 C 0 0 0 0 0 0 1.0700 1.9400 0.0000 O 0 0 0 0 0 0 -0.0800 1.8500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 18 1 0 8 9 2 0 8 16 1 0 9 10 1 0 9 13 1 0 10 11 2 0 10 12 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (4589) S59286 > (4589) C16H18O2 > (4589) 242.317718505859 > (4589) > (4589) 58 > (4589) E > (4589) 5 > (4589) MyriaScreenII > (4589) http://myriascreen.com/ > (4589) O1C2CCC1c1c(c3c(c(c21)C)C1CCC3O1)C > (4589) 3,10-dimethyl-15,16-dioxapentacyclo[10.2.1.1<5,8>.0<2,11>.0<4,9>]hexadeca-2,4( 9),10-triene > (4589) 2 > (4589) 4 > (4589) 0 > (4589) -4.2201886177063 > (4589) 3.61430215835571 > (4589) 2 > (4589) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 2.6000 -1.5000 0.0000 O 0 0 0 0 0 0 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 1 0 9 11 2 0 M END > (4590) S593095 > (4590) C10H10N2O > (4590) 174.202285766602 > (4590) > (4590) 58 > (4590) F > (4590) 5 > (4590) MyriaScreenII > (4590) http://myriascreen.com/ > (4590) c1c(cc2c(c1)c(cc([nH]2)=O)C)N > (4590) 7-amino-4-methylhydroquinolin-2-one > (4590) 3 > (4590) 4 > (4590) 0 > (4590) -2.959064245224 > (4590) 1.4280469417572 > (4590) 1 > (4590) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.7500 1.8300 0.0000 N 0 0 0 0 0 0 -1.7400 0.8400 0.0000 C 0 0 0 0 0 0 -2.6000 0.3300 0.0000 C 0 0 0 0 0 0 -3.4700 0.8300 0.0000 C 0 0 0 0 0 0 -3.4700 1.8200 0.0000 C 0 0 0 0 0 0 -2.6100 2.3200 0.0000 C 0 0 0 0 0 0 -1.0500 0.4500 0.0000 C 0 0 0 0 0 0 0.4100 0.4500 0.0000 C 0 0 0 0 0 0 0.4100 -0.3500 0.0000 C 0 0 0 0 0 0 -0.4500 -0.8500 0.0000 C 0 0 0 0 0 0 -0.4500 -1.8400 0.0000 C 0 0 0 0 0 0 0.4100 -2.3400 0.0000 C 0 0 0 0 0 0 1.2700 -1.8400 0.0000 C 0 0 0 0 0 0 1.2700 -0.8500 0.0000 C 0 0 0 0 0 0 1.4600 0.4500 0.0000 C 0 0 0 0 0 0 1.9600 1.3100 0.0000 C 0 0 0 0 0 0 2.9600 1.3100 0.0000 C 0 0 0 0 0 0 3.4600 0.4500 0.0000 C 0 0 0 0 0 0 2.9600 -0.4100 0.0000 C 0 0 0 0 0 0 1.9600 -0.4100 0.0000 C 0 0 0 0 0 0 0.4100 1.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 8 15 1 0 8 21 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (4591) S593761 > (4591) C19H17NO > (4591) 275.350128173828 > (4591) > (4591) 58 > (4591) G > (4591) 5 > (4591) MyriaScreenII > (4591) http://myriascreen.com/ > (4591) n1ccccc1CC(c1ccccc1)(c1ccccc1)O > (4591) 1,1-diphenyl-2-(2-pyridyl)ethan-1-ol > (4591) 2 > (4591) 4 > (4591) 3 > (4591) -4.73062944412231 > (4591) 4.73037385940552 > (4591) 1 > (4591) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.9000 -0.7700 0.0000 C 0 0 0 0 0 0 -0.9000 0.0900 0.0000 C 0 0 0 0 0 0 -1.6400 0.5200 0.0000 C 0 0 0 0 0 0 -2.3900 0.0900 0.0000 C 0 0 0 0 0 0 -2.3900 -0.7700 0.0000 C 0 0 0 0 0 0 -1.6400 -1.2100 0.0000 C 0 0 0 0 0 0 0.3900 0.1500 0.0000 C 0 0 0 0 0 0 1.2900 -0.1800 0.0000 C 0 0 0 0 0 0 0.9800 -0.8800 0.0000 C 0 0 0 0 0 0 0.0300 -0.5500 0.0000 C 0 0 0 0 0 0 0.0300 0.2800 0.0000 C 0 0 0 0 0 0 0.3900 0.9100 0.0000 C 0 0 0 0 0 0 1.1000 1.6100 0.0000 C 0 0 0 0 0 0 0.4600 1.8500 0.0000 O 0 0 0 0 0 0 -0.5100 1.4600 0.0000 C 0 0 0 0 0 0 2.3900 1.3400 0.0000 C 0 0 0 0 0 0 -0.3300 -1.9000 0.0000 C 0 0 0 0 0 0 1.2800 -1.4000 0.0000 C 0 0 0 0 0 0 2.1900 -0.1800 0.0000 C 0 0 0 0 0 0 1.1800 0.3600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 1 0 7 12 1 0 7 20 1 0 8 9 2 0 8 19 1 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 1 0 11 12 1 0 11 15 1 0 11 16 1 0 12 13 1 0 12 14 1 0 M END > (4592) S59553 > (4592) C19H26O > (4592) 270.414825439453 > (4592) > (4592) 58 > (4592) H > (4592) 5 > (4592) MyriaScreenII > (4592) http://myriascreen.com/ > (4592) c12c(cccc2)C2(C(=C(C1(C(C2(C)O)(C)C)C)C)C)C > (4592) 1,8,9,10,10,11,12-heptamethyltricyclo[6.2.2.0<2,7>]dodeca-2(7),3,5,11-tetraen- 9-ol > (4592) 1 > (4592) 3 > (4592) 1 > (4592) -5.25354480743408 > (4592) 6.51730394363403 > (4592) 1 > (4592) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.6000 1.1000 0.0000 O 0 0 0 0 0 0 -0.8800 0.6800 0.0000 C 0 0 0 0 0 0 0.0200 1.3300 0.0000 N 0 0 0 0 0 0 0.9200 0.6800 0.0000 C 0 0 0 0 0 0 1.7000 1.1300 0.0000 O 0 0 0 0 0 0 0.5800 -0.3800 0.0000 C 0 0 0 0 0 0 -0.5300 -0.3800 0.0000 C 0 0 0 0 0 0 0.0000 -1.3000 0.0000 C 0 0 0 0 0 0 -0.2100 -2.3300 0.0000 C 0 0 0 0 0 0 0.5300 -1.8300 0.0000 C 0 0 0 0 0 0 -1.1000 -0.9400 0.0000 C 0 0 0 0 0 0 -2.1700 -0.6600 0.0000 N 0 0 0 0 0 0 1.1000 -0.9000 0.0000 C 0 0 0 0 0 0 2.1700 -0.6100 0.0000 N 0 0 0 0 0 0 0.0200 2.3300 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 7 1 0 3 4 1 0 3 15 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 6 13 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 1 0 11 12 3 0 13 14 3 0 M END > (4593) S59561 > (4593) C10H9N3O2 > (4593) 203.200485229492 > (4593) > (4593) 58 > (4593) A > (4593) 6 > (4593) MyriaScreenII > (4593) http://myriascreen.com/ > (4593) O=C1N(C(=O)C2(C1(C2(C)C)C#N)C#N)C > (4593) 3,6,6-trimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile > (4593) 5 > (4593) 4 > (4593) 0 > (4593) -2.11938977241516 > (4593) -2.47894024848938 > (4593) 2 > (4593) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.6600 1.9100 0.0000 O 0 0 0 0 0 0 0.1500 1.4400 0.0000 C 0 0 0 0 0 0 0.6800 0.5300 0.0000 C 0 0 0 0 0 0 0.6800 -0.4900 0.0000 C 0 0 0 0 0 0 0.1300 -1.4400 0.0000 C 0 0 0 0 0 0 -0.6800 -1.9000 0.0000 O 0 0 0 0 0 0 0.6900 -2.4200 0.0000 N 0 0 0 0 0 0 1.6500 -0.8100 0.0000 C 0 0 0 0 0 0 2.0100 -1.4300 0.0000 O 0 0 0 0 0 0 2.2500 0.0200 0.0000 N 0 0 0 0 0 0 1.6500 0.8500 0.0000 C 0 0 0 0 0 0 2.0000 1.4400 0.0000 O 0 0 0 0 0 0 -0.2000 0.0200 0.0000 C 0 0 0 0 0 0 -0.7100 0.9100 0.0000 C 0 0 0 0 0 0 -1.7400 0.9100 0.0000 C 0 0 0 0 0 0 -2.2500 0.0200 0.0000 C 0 0 0 0 0 0 -1.7400 -0.8700 0.0000 C 0 0 0 0 0 0 -0.7100 -0.8700 0.0000 C 0 0 0 0 0 0 0.7100 2.4200 0.0000 O 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 19 1 0 3 4 1 0 3 11 1 0 3 13 1 0 4 5 1 0 4 8 1 0 4 13 1 0 5 6 2 0 5 7 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (4594) S59618 > (4594) C12H14N2O5 > (4594) 266.253631591797 > (4594) > (4594) 58 > (4594) B > (4594) 6 > (4594) MyriaScreenII > (4594) http://myriascreen.com/ > (4594) O=C(C12C(C(=O)N)(C(=O)NC1=O)C12CCCCC1)O > (4594) 5-carbamoyl-2,4-dioxo-3-azaspiro[bicyclo[3.1.0]hexane-6,1'-cyclohexane]carboxy lic acid > (4594) 7 > (4594) 4 > (4594) 3 > (4594) -2.49202013015747 > (4594) -0.603717386722565 > (4594) 5 > (4594) 4 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.0100 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 N 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 N 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 -2.6000 1.0100 0.0000 N 0 0 0 0 0 0 0.8600 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 0.8600 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > (4595) S596620 > (4595) C8H8N4 > (4595) 160.178482055664 > (4595) > (4595) 58 > (4595) C > (4595) 6 > (4595) MyriaScreenII > (4595) http://myriascreen.com/ > (4595) c12c(nc(nn2)N)ccc(c1)C > (4595) 7-methylbenzo[e]1,2,4-triazine-3-ylamine > (4595) 4 > (4595) 4 > (4595) 0 > (4595) -2.70353055000305 > (4595) 9.04862359166145E-02 > (4595) 0 > (4595) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.3800 0.1400 0.0000 C 0 0 0 0 0 0 1.0900 -0.7500 0.0000 C 0 0 0 0 0 0 -0.0200 -0.6700 0.0000 C 0 0 0 0 0 0 -0.4800 0.1400 0.0000 C 0 0 0 0 0 0 -0.0200 0.9500 0.0000 C 0 0 0 0 0 0 0.9200 0.9500 0.0000 C 0 0 0 0 0 0 1.2600 1.5300 0.0000 C 0 0 0 0 0 0 0.8000 2.3500 0.0000 N 0 0 0 0 0 0 -0.6700 2.1100 0.0000 N 0 0 0 0 0 0 -1.5500 -0.9300 0.0000 C 0 0 0 0 0 0 -2.4500 -0.6900 0.0000 N 0 0 0 0 0 0 -1.7900 0.8900 0.0000 C 0 0 0 0 0 0 -2.6000 0.4200 0.0000 N 0 0 0 0 0 0 -0.9500 -0.5800 0.0000 C 0 0 0 0 0 0 -1.3200 -1.4300 0.0000 C 0 0 0 0 0 0 -0.6200 -2.0600 0.0000 C 0 0 0 0 0 0 0.1900 -1.5800 0.0000 C 0 0 0 0 0 0 1.8400 -1.2900 0.0000 C 0 0 0 0 0 0 2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 2.3200 0.1400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 20 2 0 2 3 1 0 2 18 1 0 3 4 1 0 3 14 1 0 3 17 1 0 4 5 1 0 4 10 1 0 4 12 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 3 0 10 11 3 0 12 13 3 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 19 20 1 0 M END > (4596) S59782 > (4596) C16H16N4 > (4596) 264.329986572266 > (4596) > (4596) 58 > (4596) D > (4596) 6 > (4596) MyriaScreenII > (4596) http://myriascreen.com/ > (4596) C12=CCCC1C1(C(C(=C2C#N)N)(C#N)C#N)CCCC1 > (4596) 5-aminospiro[2,6,7,7a-tetrahydroindene-7,1'-cyclopentane]-4,6,6-tricarbonitril e > (4596) 4 > (4596) 4 > (4596) 0 > (4596) -3.6720871925354 > (4596) 1.84774672985077 > (4596) 0 > (4596) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 1.4300 2.5000 0.0000 C 0 0 0 0 0 0 1.4300 3.5000 0.0000 C 0 0 0 0 0 0 2.2900 4.0000 0.0000 C 0 0 0 0 0 0 3.1600 3.5000 0.0000 C 0 0 0 0 0 0 3.1600 2.5000 0.0000 C 0 0 0 0 0 0 2.2900 2.0000 0.0000 C 0 0 0 0 0 0 4.0300 1.9900 0.0000 C 0 0 0 0 0 0 0.5700 4.0000 0.0000 C 0 0 0 0 0 0 0.5600 2.0000 0.0000 O 0 0 0 0 0 0 0.5600 1.0000 0.0000 C 0 0 0 0 0 0 -0.4400 1.0000 0.0000 C 0 0 0 0 0 0 -0.4400 0.0000 0.0000 C 0 0 0 0 0 0 -1.4300 0.0000 0.0000 C 0 0 0 0 0 0 -1.4300 -1.0000 0.0000 O 0 0 0 0 0 0 -2.3000 -1.5000 0.0000 C 0 0 0 0 0 0 -3.1600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.0300 -1.5000 0.0000 C 0 0 0 0 0 0 -4.0300 -2.5000 0.0000 C 0 0 0 0 0 0 -3.1600 -3.0000 0.0000 C 0 0 0 0 0 0 -2.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -3.1600 -4.0000 0.0000 C 0 0 0 0 0 0 -3.1600 0.0000 0.0000 C 0 0 0 0 0 0 0.2700 -0.7100 0.0000 O 0 0 0 0 0 0 -1.1500 1.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 24 1 0 12 13 1 0 12 23 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 22 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 M END > (4597) S608343 > (4597) C20H26O4 > (4597) 330.424041748047 > (4597) > (4597) 58 > (4597) E > (4597) 6 > (4597) MyriaScreenII > (4597) http://myriascreen.com/ > (4597) c1(c(ccc(c1)C)C)OCC(C(COc1c(ccc(c1)C)C)O)O > (4597) 1,4-bis(2,5-dimethylphenoxy)butane-2,3-diol > (4597) 4 > (4597) 4 > (4597) 9 > (4597) -4.91196393966675 > (4597) 4.87097692489624 > (4597) 4 > (4597) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.1000 -0.2300 0.0000 C 0 0 0 0 0 0 -0.2100 -0.7400 0.0000 C 0 0 0 0 0 0 0.8400 -0.3000 0.0000 N 0 0 0 0 0 0 0.9900 0.6600 0.0000 C 0 0 0 0 0 0 0.2500 1.4000 0.0000 C 0 0 0 0 0 0 -0.6600 1.4000 0.0000 C 0 0 0 0 0 0 -1.1000 0.6600 0.0000 N 0 0 0 0 0 0 -1.1700 2.2800 0.0000 C 0 0 0 0 0 0 1.9800 0.9200 0.0000 O 0 0 0 0 0 0 -0.2100 -1.7700 0.0000 C 0 0 0 0 0 0 -1.1000 -2.2800 0.0000 C 0 0 0 0 0 0 -1.9800 -1.7700 0.0000 C 0 0 0 0 0 0 -1.9800 -0.7400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 1 0 6 7 1 0 6 8 1 0 10 11 2 0 11 12 1 0 12 13 2 0 M END > (4598) S615005 > (4598) C10H12N2O > (4598) 176.218154907227 > (4598) > (4598) 58 > (4598) F > (4598) 6 > (4598) MyriaScreenII > (4598) http://myriascreen.com/ > (4598) c12c(NC(=O)CC(N1)C)cccc2 > (4598) 4-methyl-1H,3H,4H,5H-benzo[b]1,4-diazepin-2-one > (4598) 3 > (4598) 4 > (4598) 0 > (4598) -3.02887630462646 > (4598) 1.37910974025726 > (4598) 1 > (4598) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.8700 0.4900 0.0000 C 0 0 0 0 0 0 1.7400 0.9900 0.0000 C 0 0 0 0 0 0 1.7400 1.9900 0.0000 N 0 0 0 0 0 0 2.6100 2.4900 0.0000 C 0 0 0 0 0 0 2.6100 3.4900 0.0000 C 0 0 0 0 0 0 3.4700 3.9900 0.0000 C 0 0 0 0 0 0 4.3400 3.4900 0.0000 C 0 0 0 0 0 0 4.3400 2.4900 0.0000 C 0 0 0 0 0 0 3.4700 1.9900 0.0000 C 0 0 0 0 0 0 5.2100 3.9900 0.0000 F 0 0 0 0 0 0 0.0100 1.0000 0.0000 C 0 0 0 0 0 0 -0.8600 0.5000 0.0000 C 0 0 0 0 0 0 -0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5100 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 N 0 0 0 0 0 0 -2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 -3.4700 -1.9900 0.0000 C 0 0 0 0 0 0 -4.3300 -2.4800 0.0000 C 0 0 0 0 0 0 -4.3400 -3.4800 0.0000 C 0 0 0 0 0 0 -3.4800 -3.9900 0.0000 C 0 0 0 0 0 0 -2.6100 -3.4900 0.0000 C 0 0 0 0 0 0 -5.2100 -3.9800 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 15 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (4599) S621188 > (4599) C20H18F2N2 > (4599) 324.373199462891 > (4599) > (4599) 58 > (4599) G > (4599) 6 > (4599) MyriaScreenII > (4599) http://myriascreen.com/ > (4599) c1(CNc2ccc(cc2)F)ccc(cc1)CNc1ccc(cc1)F > (4599) (4-fluorophenyl)[(4-{[(4-fluorophenyl)amino]methyl}phenyl)methyl]amine > (4599) 2 > (4599) 3 > (4599) 2 > (4599) -5.30540943145752 > (4599) 6.32293653488159 > (4599) 0 > (4599) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 1.4200 -0.5700 0.0000 O 0 0 0 0 0 0 2.3000 -0.0700 0.0000 C 0 0 0 0 0 0 3.1000 -0.5200 0.0000 O 0 0 0 0 0 0 2.3000 0.9500 0.0000 C 0 0 0 0 0 0 1.4200 1.4600 0.0000 C 0 0 0 0 0 0 0.5400 0.9500 0.0000 C 0 0 0 0 0 0 0.5300 -0.0700 0.0000 C 0 0 0 0 0 0 -0.3500 -0.5700 0.0000 C 0 0 0 0 0 0 -1.2300 -0.0700 0.0000 C 0 0 0 0 0 0 -1.2300 0.9500 0.0000 C 0 0 0 0 0 0 -0.3500 1.4600 0.0000 C 0 0 0 0 0 0 -2.1100 -0.5700 0.0000 C 0 0 0 0 0 0 -2.1100 -1.6000 0.0000 C 0 0 0 0 0 0 -1.2300 -2.1000 0.0000 C 0 0 0 0 0 0 -0.3500 -1.6000 0.0000 C 0 0 0 0 0 0 -3.1000 -0.0100 0.0000 O 0 0 0 0 0 0 1.4200 2.1000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 5 17 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 8 15 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 M END > (4600) S628379 > (4600) C14H10O3 > (4600) 226.231597900391 > (4600) > (4600) 58 > (4600) H > (4600) 6 > (4600) MyriaScreenII > (4600) http://myriascreen.com/ > (4600) o1c(=O)cc(c2c1c1c(cc2)c(ccc1)O)C > (4600) 7-hydroxy-4-methylbenzo[h]chromen-2-one > (4600) 3 > (4600) 4 > (4600) 1 > (4600) -3.96133852005005 > (4600) 3.49519753456116 > (4600) 3 > (4600) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 28 0 0 0 0 0 0 0 0999 V2000 2.1400 -0.5100 0.0000 C 0 0 0 0 0 0 1.1500 -0.3300 0.0000 C 0 0 0 0 0 0 0.4100 -1.0100 0.0000 N 0 0 0 0 0 0 -0.5500 -0.6900 0.0000 C 0 0 0 0 0 0 -0.8600 0.2700 0.0000 N 0 0 0 0 0 0 -1.8600 0.2600 0.0000 N 0 0 0 0 0 0 -2.1700 -0.6900 0.0000 C 0 0 0 0 0 0 -1.3700 -1.2900 0.0000 C 0 0 0 0 0 0 -0.2700 1.0600 0.0000 C 0 0 0 0 0 0 0.5500 1.6200 0.0000 C 0 0 0 0 0 0 0.6100 2.6200 0.0000 O 0 0 0 0 0 0 1.5700 2.8800 0.0000 C 0 0 0 0 0 0 2.1200 2.0500 0.0000 C 0 0 0 0 0 0 1.5000 1.2600 0.0000 C 0 0 0 0 0 0 1.0600 0.6800 0.0000 O 0 0 0 0 0 0 2.6700 0.3000 0.0000 C 0 0 0 0 0 0 3.6500 0.1200 0.0000 C 0 0 0 0 0 0 3.7000 -0.8200 0.0000 C 0 0 0 0 0 0 3.2200 -1.6000 0.0000 C 0 0 0 0 0 0 2.2700 -1.4200 0.0000 C 0 0 0 0 0 0 3.8900 -2.5100 0.0000 C 0 0 0 0 0 0 3.8000 -1.5100 0.0000 C 0 0 0 0 0 0 2.8000 -1.3200 0.0000 C 0 0 0 0 0 0 4.3400 -0.6900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 20 1 0 1 23 1 0 2 3 1 0 2 15 2 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 13 14 1 0 16 17 1 0 17 18 1 0 17 24 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 M END > (4601) ST094859 > (4601) C19H23N3O2 > (4601) 325.41064453125 > (4601) > (4601) 58 > (4601) A > (4601) 7 > (4601) MyriaScreenII > (4601) http://myriascreen.com/ > (4601) C12(C(Nc3n(ncc3)Cc3occc3)=O)CC3CC(C2)CC(C1)C3 > (4601) adamantanyl-N-[1-(2-furylmethyl)pyrazol-5-yl]carboxamide > (4601) 5 > (4601) 4 > (4601) 2 > (4601) -5.23321628570557 > (4601) 5.98146867752075 > (4601) 2 > (4601) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.2700 0.3100 0.0000 S 0 0 0 0 0 0 -2.2600 0.3300 0.0000 N 0 0 0 0 0 0 -1.7400 -0.5300 0.0000 C 0 0 0 0 0 0 -0.7400 -0.5200 0.0000 C 0 0 0 0 0 0 -0.2400 0.3600 0.0000 N 0 0 0 0 0 0 -0.7700 1.2300 0.0000 C 0 0 0 0 0 0 -1.7900 1.2100 0.0000 C 0 0 0 0 0 0 0.7600 0.3800 0.0000 C 0 0 0 0 0 0 1.2800 -0.4700 0.0000 C 0 0 0 0 0 0 2.2800 -0.4600 0.0000 C 0 0 0 0 0 0 2.8000 -1.3100 0.0000 N 0 0 0 0 0 0 3.8000 -1.2900 0.0000 C 0 0 0 0 0 0 4.2900 -0.4200 0.0000 C 0 0 0 0 0 0 3.7700 0.4400 0.0000 C 0 0 0 0 0 0 2.7700 0.4200 0.0000 C 0 0 0 0 0 0 -3.3200 -0.6000 0.0000 O 0 0 0 0 0 0 -3.2800 1.3100 0.0000 O 0 0 0 0 0 0 -4.2900 0.2900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 17 2 0 1 18 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (4602) ST094862 > (4602) C12H19N3O2S > (4602) 269.367889404297 > (4602) > (4602) 58 > (4602) B > (4602) 7 > (4602) MyriaScreenII > (4602) http://myriascreen.com/ > (4602) S(N1CCN(CC1)CCc1ncccc1)(=O)(=O)C > (4602) 1-(methylsulfonyl)-4-(2-(2-pyridyl)ethyl)piperazine > (4602) 5 > (4602) 4 > (4602) 2 > (4602) -3.18275499343872 > (4602) -0.3379085958004 > (4602) 2 > (4602) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.7000 0.4400 0.0000 C 0 0 0 0 0 0 1.2800 -0.3800 0.0000 N 0 0 0 0 0 0 0.7000 -1.1900 0.0000 N 0 0 0 0 0 0 -0.2600 -0.8800 0.0000 C 0 0 0 0 0 0 -0.2600 0.1200 0.0000 C 0 0 0 0 0 0 -1.1200 0.6300 0.0000 C 0 0 0 0 0 0 -1.9900 0.1200 0.0000 C 0 0 0 0 0 0 -1.9900 -0.8800 0.0000 C 0 0 0 0 0 0 -1.1200 -1.3700 0.0000 C 0 0 0 0 0 0 1.0100 -2.1400 0.0000 C 0 0 0 0 0 0 1.0100 1.3900 0.0000 C 0 0 0 0 0 0 0.3400 2.1400 0.0000 O 0 0 0 0 0 0 1.9900 1.6000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 11 12 2 0 11 13 1 0 M END > (4603) ST094863 > (4603) C9H12N2O2 > (4603) 180.206558227539 > (4603) > (4603) 58 > (4603) C > (4603) 7 > (4603) MyriaScreenII > (4603) http://myriascreen.com/ > (4603) c1(nn(C)c2c1CCCC2)C(=O)O > (4603) 1-methyl-1H-4,5,6,7-tetrahydroindazole-3-carboxylic acid > (4603) 4 > (4603) 4 > (4603) 2 > (4603) -3.33762741088867 > (4603) 2.50293731689453 > (4603) 2 > (4603) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 1.0900 0.4100 0.0000 S 0 0 0 0 0 0 0.0900 0.5100 0.0000 N 0 0 0 0 0 0 -0.3200 1.4300 0.0000 C 0 0 0 0 0 0 -1.3100 1.5300 0.0000 C 0 0 0 0 0 0 -1.9000 0.7200 0.0000 N 0 0 0 0 0 0 -2.9000 0.8300 0.0000 C 0 0 0 0 0 0 -3.4900 0.0100 0.0000 C 0 0 0 0 0 0 -3.1700 -0.9500 0.0000 N 0 0 0 0 0 0 -3.9900 -1.5300 0.0000 O 0 0 0 0 0 0 -4.7900 -0.9400 0.0000 N 0 0 0 0 0 0 -4.4700 0.0100 0.0000 C 0 0 0 0 0 0 -5.0600 0.8200 0.0000 C 0 0 0 0 0 0 -1.4900 -0.1900 0.0000 C 0 0 0 0 0 0 -0.4900 -0.3000 0.0000 C 0 0 0 0 0 0 2.0800 0.3200 0.0000 C 0 0 0 0 0 0 2.4900 -0.5900 0.0000 C 0 0 0 0 0 0 3.4900 -0.6800 0.0000 C 0 0 0 0 0 0 4.0600 0.1400 0.0000 C 0 0 0 0 0 0 3.6400 1.0400 0.0000 C 0 0 0 0 0 0 2.6400 1.1300 0.0000 C 0 0 0 0 0 0 5.0600 0.0500 0.0000 F 0 0 0 0 0 0 1.1900 1.4000 0.0000 O 0 0 0 0 0 0 1.0300 -0.6100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 22 2 0 1 23 2 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (4604) ST094865 > (4604) C14H17FN4O3S > (4604) 340.378540039063 > (4604) > (4604) 58 > (4604) D > (4604) 7 > (4604) MyriaScreenII > (4604) http://myriascreen.com/ > (4604) S(N1CCN(CC1)Cc1nonc1C)(c1ccc(cc1)F)(=O)=O > (4604) 4-fluoro-1-({4-[(4-methyl(1,2,5-oxadiazol-3-yl))methyl]piperazinyl}sulfonyl)be nzene > (4604) 7 > (4604) 4 > (4604) 1 > (4604) -3.86642599105835 > (4604) 1.44774293899536 > (4604) 3 > (4604) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 2.2900 0.6300 0.0000 C 0 0 0 0 0 0 1.9300 -0.3100 0.0000 C 0 0 0 0 0 0 2.7100 -0.9400 0.0000 O 0 0 0 0 0 0 3.5400 -0.3900 0.0000 C 0 0 0 0 0 0 3.2700 0.5900 0.0000 N 0 0 0 0 0 0 4.4800 -0.7400 0.0000 C 0 0 0 0 0 0 0.9600 -0.5700 0.0000 N 0 0 0 0 0 0 0.2500 0.1400 0.0000 C 0 0 0 0 0 0 -0.7100 -0.1200 0.0000 C 0 0 0 0 0 0 -0.9600 -1.0900 0.0000 C 0 0 0 0 0 0 -1.9300 -1.3600 0.0000 C 0 0 0 0 0 0 -2.7200 -0.7200 0.0000 N 0 0 0 0 0 0 -3.5400 -1.2700 0.0000 C 0 0 0 0 0 0 -3.2700 -2.2400 0.0000 N 0 0 0 0 0 0 -2.2800 -2.2900 0.0000 O 0 0 0 0 0 0 -4.4800 -0.9300 0.0000 C 0 0 0 0 0 0 -0.2500 -1.7900 0.0000 C 0 0 0 0 0 0 0.7100 -1.5300 0.0000 C 0 0 0 0 0 0 1.7300 1.4600 0.0000 C 0 0 0 0 0 0 1.1700 2.2900 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 1 0 7 18 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 17 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 17 18 1 0 19 20 3 0 M END > (4605) ST094866 > (4605) C13H15N5O2 > (4605) 273.294586181641 > (4605) > (4605) 58 > (4605) E > (4605) 7 > (4605) MyriaScreenII > (4605) http://myriascreen.com/ > (4605) c1(c(oc(n1)C)N1CCC(c2nc(C)no2)CC1)C#N > (4605) 2-methyl-5-[4-(3-methyl(1,2,4-oxadiazol-5-yl))piperidyl]-1,3-oxazole-4-carboni trile > (4605) 7 > (4605) 4 > (4605) 1 > (4605) -3.4201648235321 > (4605) 0.795546889305115 > (4605) 2 > (4605) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 26 0 0 0 0 0 0 0 0999 V2000 -1.0100 0.0600 0.0000 N 0 0 0 0 0 0 -0.0600 -0.2600 0.0000 C 0 0 0 0 0 0 0.6900 0.3900 0.0000 C 0 0 0 0 0 0 1.7400 0.2500 0.0000 C 0 0 0 0 0 0 2.1300 1.1500 0.0000 C 0 0 0 0 0 0 1.4200 1.8900 0.0000 C 0 0 0 0 0 0 0.3800 1.9900 0.0000 C 0 0 0 0 0 0 -0.0100 1.0900 0.0000 C 0 0 0 0 0 0 1.2200 2.3800 0.0000 C 0 0 0 0 0 0 1.8900 1.6900 0.0000 C 0 0 0 0 0 0 1.5000 0.8600 0.0000 C 0 0 0 0 0 0 3.0200 1.6300 0.0000 C 0 0 0 0 0 0 0.1300 -1.2500 0.0000 O 0 0 0 0 0 0 -1.8300 -0.5200 0.0000 C 0 0 0 0 0 0 -2.6300 0.0800 0.0000 O 0 0 0 0 0 0 -2.3100 1.0300 0.0000 C 0 0 0 0 0 0 -1.3100 1.0200 0.0000 C 0 0 0 0 0 0 -2.7100 -1.0200 0.0000 C 0 0 0 0 0 0 -2.7100 -2.0200 0.0000 C 0 0 0 0 0 0 -1.8500 -2.5200 0.0000 C 0 0 0 0 0 0 -0.9800 -2.0400 0.0000 C 0 0 0 0 0 0 -0.9700 -1.0300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 17 1 0 2 3 1 0 2 13 2 0 3 4 1 0 3 8 1 0 3 11 1 0 4 5 1 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 14 15 1 0 14 18 1 0 14 22 1 0 15 16 1 0 16 17 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (4606) ST094867 > (4606) C19H29NO2 > (4606) 303.444793701172 > (4606) > (4606) 58 > (4606) F > (4606) 7 > (4606) MyriaScreenII > (4606) http://myriascreen.com/ > (4606) N1(C(C23CC4CC(C3)CC(C2)C4)=O)C2(OCC1)CCCCC2 > (4606) adamantanyl 4-oxa-1-azaspiro[4.5]decyl ketone > (4606) 3 > (4606) 4 > (4606) 0 > (4606) -5.26974439620972 > (4606) 5.98292112350464 > (4606) 2 > (4606) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.6500 -0.2700 0.0000 C 0 0 0 0 0 0 -0.6200 -1.2900 0.0000 C 0 0 0 0 0 0 -1.5600 -1.6100 0.0000 S 0 0 0 0 0 0 -2.1600 -0.8100 0.0000 C 0 0 0 0 0 0 -1.5900 0.0100 0.0000 C 0 0 0 0 0 0 -1.9200 0.9500 0.0000 C 0 0 0 0 0 0 -3.1600 -0.8300 0.0000 C 0 0 0 0 0 0 -3.6400 -1.7000 0.0000 O 0 0 0 0 0 0 -3.6700 0.0300 0.0000 O 0 0 0 0 0 0 0.2600 -1.7800 0.0000 N 0 0 0 0 0 0 1.1300 -1.2400 0.0000 C 0 0 0 0 0 0 1.1100 -0.2300 0.0000 N 0 0 0 0 0 0 0.2200 0.2600 0.0000 C 0 0 0 0 0 0 0.2000 1.2600 0.0000 O 0 0 0 0 0 0 1.9600 0.2800 0.0000 C 0 0 0 0 0 0 2.8300 -0.2100 0.0000 C 0 0 0 0 0 0 3.6700 0.3000 0.0000 C 0 0 0 0 0 0 3.6600 1.2900 0.0000 C 0 0 0 0 0 0 2.8000 1.7800 0.0000 C 0 0 0 0 0 0 1.9400 1.2600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (4607) ST094869 > (4607) C14H16N2O3S > (4607) 292.358734130859 > (4607) > (4607) 58 > (4607) G > (4607) 7 > (4607) MyriaScreenII > (4607) http://myriascreen.com/ > (4607) c12c(sc(c2C)C(=O)O)ncn(c1=O)C1CCCCC1 > (4607) 3-cyclohexyl-5-methyl-4-oxo-3-hydrothiopheno[2,3-d]pyrimidine-6-carboxylic aci d > (4607) 5 > (4607) 4 > (4607) 3 > (4607) -3.79214096069336 > (4607) 2.19745087623596 > (4607) 3 > (4607) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.2200 -0.0200 0.0000 C 0 0 0 0 0 0 -0.2000 -1.0400 0.0000 C 0 0 0 0 0 0 -1.1300 -1.3600 0.0000 S 0 0 0 0 0 0 -1.7300 -0.5600 0.0000 C 0 0 0 0 0 0 -1.1600 0.2600 0.0000 C 0 0 0 0 0 0 -1.4900 1.2000 0.0000 C 0 0 0 0 0 0 -2.7300 -0.5800 0.0000 C 0 0 0 0 0 0 -3.2100 -1.4500 0.0000 O 0 0 0 0 0 0 -3.2400 0.2800 0.0000 O 0 0 0 0 0 0 0.6900 -1.5200 0.0000 N 0 0 0 0 0 0 1.5600 -1.0000 0.0000 C 0 0 0 0 0 0 1.5400 0.0100 0.0000 N 0 0 0 0 0 0 0.6400 0.5100 0.0000 C 0 0 0 0 0 0 0.6200 1.5000 0.0000 O 0 0 0 0 0 0 2.3800 0.5300 0.0000 C 0 0 0 0 0 0 3.2400 0.0400 0.0000 C 0 0 0 0 0 0 2.3600 1.5200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 15 17 1 0 M END > (4608) ST094871 > (4608) C11H12N2O3S > (4608) 252.293960571289 > (4608) > (4608) 58 > (4608) H > (4608) 7 > (4608) MyriaScreenII > (4608) http://myriascreen.com/ > (4608) c12c(sc(c2C)C(=O)O)ncn(c1=O)C(C)C > (4608) 5-methyl-3-(methylethyl)-4-oxo-3-hydrothiopheno[2,3-d]pyrimidine-6-carboxylic acid > (4608) 5 > (4608) 4 > (4608) 3 > (4608) -3.19635272026062 > (4608) 0.915667831897736 > (4608) 3 > (4608) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -0.1500 0.3900 0.0000 C 0 0 0 0 0 0 -0.3600 -0.5800 0.0000 C 0 0 0 0 0 0 0.4900 -1.0800 0.0000 O 0 0 0 0 0 0 1.2500 -0.4000 0.0000 C 0 0 0 0 0 0 0.8400 0.4600 0.0000 N 0 0 0 0 0 0 2.2400 -0.5400 0.0000 C 0 0 0 0 0 0 -1.3400 -0.9000 0.0000 N 0 0 0 0 0 0 -2.2400 -0.4000 0.0000 C 0 0 0 0 0 0 -1.3400 -1.9000 0.0000 C 0 0 0 0 0 0 -0.8100 1.1500 0.0000 C 0 0 0 0 0 0 -1.4600 1.9000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 1 0 7 9 1 0 10 11 3 0 M END > (4609) ST094876 > (4609) C7H9N3O > (4609) 151.168075561523 > (4609) > (4609) 58 > (4609) A > (4609) 8 > (4609) MyriaScreenII > (4609) http://myriascreen.com/ > (4609) c1(c(oc(n1)C)N(C)C)C#N > (4609) 5-(dimethylamino)-2-methyl-1,3-oxazole-4-carbonitrile > (4609) 4 > (4609) 4 > (4609) 0 > (4609) -2.67352700233459 > (4609) 0.114816181361675 > (4609) 1 > (4609) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 1.5500 0.3600 0.0000 C 0 0 0 0 0 0 1.3300 -0.6200 0.0000 C 0 0 0 0 0 0 2.2400 -1.0900 0.0000 O 0 0 0 0 0 0 2.9300 -0.4400 0.0000 C 0 0 0 0 0 0 2.5300 0.4700 0.0000 N 0 0 0 0 0 0 3.9200 -0.6800 0.0000 C 0 0 0 0 0 0 4.6200 0.0600 0.0000 C 0 0 0 0 0 0 0.4200 -1.0500 0.0000 N 0 0 0 0 0 0 -0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 -1.3200 -0.9000 0.0000 C 0 0 0 0 0 0 -2.1200 -0.3300 0.0000 C 0 0 0 0 0 0 -3.0200 -0.7700 0.0000 N 0 0 0 0 0 0 -3.8700 -0.2900 0.0000 C 0 0 0 0 0 0 -4.6200 -0.9800 0.0000 N 0 0 0 0 0 0 -4.1900 -1.8700 0.0000 C 0 0 0 0 0 0 -3.2200 -1.7600 0.0000 C 0 0 0 0 0 0 0.8600 1.1100 0.0000 C 0 0 0 0 0 0 0.1900 1.8700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 8 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 3 0 M END > (4610) ST094887 > (4610) C12H15N5O > (4610) 245.284194946289 > (4610) > (4610) 58 > (4610) B > (4610) 8 > (4610) MyriaScreenII > (4610) http://myriascreen.com/ > (4610) c1(c(oc(n1)CC)NCCCn1cncc1)C#N > (4610) 2-ethyl-5-[(3-imidazolylpropyl)amino]-1,3-oxazole-4-carbonitrile > (4610) 6 > (4610) 4 > (4610) 5 > (4610) -3.27550840377808 > (4610) 0.791006684303284 > (4610) 1 > (4610) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.5600 1.6100 0.0000 C 0 0 0 0 0 0 1.5400 1.5700 0.0000 N 0 0 0 0 0 0 1.8100 0.6400 0.0000 C 0 0 0 0 0 0 1.0300 0.0800 0.0000 O 0 0 0 0 0 0 0.2300 0.6900 0.0000 C 0 0 0 0 0 0 -0.7800 0.5000 0.0000 N 0 0 0 0 0 0 -1.1500 -0.4300 0.0000 C 0 0 0 0 0 0 -2.1300 -0.5600 0.0000 C 0 0 0 0 0 0 -2.4900 -1.4700 0.0000 N 0 0 0 0 0 0 -1.8700 -2.2700 0.0000 C 0 0 0 0 0 0 -2.2900 -3.2200 0.0000 C 0 0 0 0 0 0 -3.3000 -3.3200 0.0000 O 0 0 0 0 0 0 -3.8900 -2.5200 0.0000 C 0 0 0 0 0 0 -3.4700 -1.5600 0.0000 C 0 0 0 0 0 0 2.7400 0.3100 0.0000 C 0 0 0 0 0 0 2.9100 -0.6600 0.0000 C 0 0 0 0 0 0 3.8900 -1.0200 0.0000 C 0 0 0 0 0 0 2.1800 -1.3100 0.0000 C 0 0 0 0 0 0 0.0500 2.4500 0.0000 C 0 0 0 0 0 0 -0.5100 3.3200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 19 1 0 2 3 2 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 18 1 0 19 20 3 0 M END > (4611) ST094888 > (4611) C14H22N4O2 > (4611) 278.354431152344 > (4611) > (4611) 58 > (4611) C > (4611) 8 > (4611) MyriaScreenII > (4611) http://myriascreen.com/ > (4611) c1(nc(CC(C)C)oc1NCCN1CCOCC1)C#N > (4611) 2-(2-methylpropyl)-5-[(2-morpholin-4-ylethyl)amino]-1,3-oxazole-4-carbonitrile > (4611) 6 > (4611) 4 > (4611) 4 > (4611) -3.37749290466309 > (4611) 0.537021517753601 > (4611) 2 > (4611) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.3300 -0.1000 0.0000 C 0 0 0 0 0 0 0.6600 0.8200 0.0000 C 0 0 0 0 0 0 1.6400 0.7900 0.0000 N 0 0 0 0 0 0 1.9100 -0.1500 0.0000 C 0 0 0 0 0 0 1.1300 -0.7100 0.0000 O 0 0 0 0 0 0 2.8500 -0.4800 0.0000 C 0 0 0 0 0 0 3.0200 -1.4600 0.0000 C 0 0 0 0 0 0 0.1400 1.6700 0.0000 C 0 0 0 0 0 0 -0.4200 2.5500 0.0000 N 0 0 0 0 0 0 -0.6200 -0.3700 0.0000 N 0 0 0 0 0 0 -0.8700 -1.3400 0.0000 C 0 0 0 0 0 0 -1.8700 -1.5900 0.0000 C 0 0 0 0 0 0 -2.5800 -0.8500 0.0000 O 0 0 0 0 0 0 -2.3000 0.1000 0.0000 C 0 0 0 0 0 0 -1.2800 0.3500 0.0000 C 0 0 0 0 0 0 -3.0200 0.7900 0.0000 C 0 0 0 0 0 0 -2.1500 -2.5500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 8 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 8 9 3 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 14 16 1 0 M END > (4612) ST094889 > (4612) C12H17N3O2 > (4612) 235.285995483398 > (4612) > (4612) 58 > (4612) D > (4612) 8 > (4612) MyriaScreenII > (4612) http://myriascreen.com/ > (4612) c1(c(nc(o1)CC)C#N)N1CC(C)OC(C1)C > (4612) 5-(2,6-dimethylmorpholin-4-yl)-2-ethyl-1,3-oxazole-4-carbonitrile > (4612) 5 > (4612) 4 > (4612) 1 > (4612) -3.36417245864868 > (4612) 0.979969441890717 > (4612) 2 > (4612) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.8100 1.2000 0.0000 C 0 0 0 0 0 0 0.8100 0.1900 0.0000 C 0 0 0 0 0 0 1.7600 -0.1200 0.0000 O 0 0 0 0 0 0 2.3300 0.6900 0.0000 C 0 0 0 0 0 0 1.7600 1.4900 0.0000 N 0 0 0 0 0 0 3.3400 0.6900 0.0000 C 0 0 0 0 0 0 3.8400 -0.1900 0.0000 C 0 0 0 0 0 0 4.8300 -0.1900 0.0000 C 0 0 0 0 0 0 0.0100 -0.4200 0.0000 N 0 0 0 0 0 0 -0.8900 -0.0500 0.0000 C 0 0 0 0 0 0 -1.6700 -0.6700 0.0000 C 0 0 0 0 0 0 -2.6000 -0.3100 0.0000 C 0 0 0 0 0 0 -3.3700 -0.9400 0.0000 N 0 0 0 0 0 0 -3.2100 -1.9200 0.0000 C 0 0 0 0 0 0 -4.1200 -2.3800 0.0000 N 0 0 0 0 0 0 -4.8300 -1.6700 0.0000 C 0 0 0 0 0 0 -4.3500 -0.7900 0.0000 C 0 0 0 0 0 0 -0.0100 1.7900 0.0000 C 0 0 0 0 0 0 -0.8200 2.3800 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 3 0 M END > (4613) ST094890 > (4613) C13H17N5O > (4613) 259.311065673828 > (4613) > (4613) 58 > (4613) E > (4613) 8 > (4613) MyriaScreenII > (4613) http://myriascreen.com/ > (4613) c1(c(oc(n1)CCC)NCCCn1cncc1)C#N > (4613) 5-[(3-imidazolylpropyl)amino]-2-propyl-1,3-oxazole-4-carbonitrile > (4613) 6 > (4613) 4 > (4613) 6 > (4613) -3.50641226768494 > (4613) 1.28798544406891 > (4613) 1 > (4613) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.9000 -2.0100 0.0000 S 0 0 0 0 0 0 -0.1000 -1.4400 0.0000 C 0 0 0 0 0 0 -0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 0.1700 0.3400 0.0000 N 0 0 0 0 0 0 -0.3900 1.1500 0.0000 C 0 0 0 0 0 0 -1.3900 1.1600 0.0000 C 0 0 0 0 0 0 -1.9700 0.3600 0.0000 S 0 0 0 0 0 0 -2.9300 0.6800 0.0000 C 0 0 0 0 0 0 -2.9100 1.6800 0.0000 C 0 0 0 0 0 0 -1.9700 1.9900 0.0000 C 0 0 0 0 0 0 0.0800 2.0400 0.0000 O 0 0 0 0 0 0 1.1700 0.3300 0.0000 C 0 0 0 0 0 0 1.7000 1.1800 0.0000 C 0 0 0 0 0 0 2.7000 1.2600 0.0000 O 0 0 0 0 0 0 2.9300 2.2300 0.0000 C 0 0 0 0 0 0 2.0500 2.7600 0.0000 C 0 0 0 0 0 0 1.3100 2.1100 0.0000 C 0 0 0 0 0 0 -1.4000 -0.4800 0.0000 C 0 0 0 0 0 0 -1.7200 -1.4400 0.0000 C 0 0 0 0 0 0 -0.2400 -2.7600 0.0000 O 0 0 0 0 0 0 -1.6500 -2.6900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 2 0 1 21 2 0 2 3 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 12 1 0 5 6 1 0 5 11 2 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 M END > (4614) ST094891 > (4614) C14H15NO4S2 > (4614) 325.409454345703 > (4614) > (4614) 58 > (4614) F > (4614) 8 > (4614) MyriaScreenII > (4614) http://myriascreen.com/ > (4614) S1(CC(N(C(c2sccc2)=O)Cc2occc2)CC1)(=O)=O > (4614) N-(1,1-dioxothiolan-3-yl)-N-(2-furylmethyl)-2-thienylcarboxamide > (4614) 5 > (4614) 4 > (4614) 4 > (4614) -3.76434993743896 > (4614) 1.11868584156036 > (4614) 4 > (4614) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 0.0000 0.4600 0.0000 C 0 0 0 0 0 0 0.0000 -0.4600 0.0000 C 0 0 0 0 0 0 0.9200 -0.9200 0.0000 C 0 0 0 0 0 0 0.9200 -1.8300 0.0000 C 0 0 0 0 0 0 1.8400 -2.3000 0.0000 C 0 0 0 0 0 0 1.8400 -0.4600 0.0000 C 0 0 0 0 0 0 -0.9200 -0.9200 0.0000 C 0 0 0 0 0 0 -1.8400 -0.4600 0.0000 C 0 0 0 0 0 0 -1.8400 0.4600 0.0000 C 0 0 0 0 0 0 -0.9200 0.9200 0.0000 C 0 0 0 0 0 0 -0.9200 1.8400 0.0000 C 0 0 0 0 0 0 0.0000 2.3000 0.0000 C 0 0 0 0 0 0 0.9200 1.8400 0.0000 C 0 0 0 0 0 0 -1.8400 2.3000 0.0000 C 0 0 0 0 0 0 0.9200 0.9200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 10 1 0 1 15 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 6 1 0 4 5 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 M END > (4615) ST094896 > (4615) C14H22O > (4615) 206.328079223633 > (4615) > (4615) 58 > (4615) G > (4615) 8 > (4615) MyriaScreenII > (4615) http://myriascreen.com/ > (4615) c1(c(C(CC)C)cccc1C(CC)C)O > (4615) 2,6-bis(methylpropyl)phenol > (4615) 1 > (4615) 4 > (4615) 5 > (4615) -4.71222972869873 > (4615) 5.8058762550354 > (4615) 1 > (4615) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.4300 0.5000 0.0000 N 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.2900 1.5000 0.0000 F 0 0 0 0 0 0 -2.1600 0.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 O 0 0 0 0 0 0 2.1600 0.5100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 2 0 2 8 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 2 0 9 11 1 0 M END > (4616) ST094898 > (4616) C8H8FNO > (4616) 153.156066894531 > (4616) > (4616) 58 > (4616) H > (4616) 8 > (4616) MyriaScreenII > (4616) http://myriascreen.com/ > (4616) N(c1c(F)cccc1)C(=O)C > (4616) N-(2-fluorophenyl)acetamide > (4616) 2 > (4616) 4 > (4616) 0 > (4616) -2.80878829956055 > (4616) 0.974868357181549 > (4616) 1 > (4616) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.4600 0.2300 0.0000 C 0 0 0 0 0 0 -0.4600 -0.2300 0.0000 C 0 0 0 0 0 0 -1.3900 0.2300 0.0000 C 0 0 0 0 0 0 -2.3200 -0.2300 0.0000 N 0 0 0 0 0 0 -3.2500 0.2300 0.0000 C 0 0 0 0 0 0 -3.2500 1.1600 0.0000 C 0 0 0 0 0 0 -2.3200 1.6300 0.0000 C 0 0 0 0 0 0 -1.3900 1.1600 0.0000 C 0 0 0 0 0 0 -0.4600 -1.1600 0.0000 O 0 0 0 0 0 0 1.3900 -0.2300 0.0000 C 0 0 0 0 0 0 2.3200 0.2300 0.0000 N 0 0 0 0 0 0 3.2500 -0.2300 0.0000 C 0 0 0 0 0 0 3.2500 -1.1600 0.0000 C 0 0 0 0 0 0 2.3200 -1.6300 0.0000 C 0 0 0 0 0 0 1.3900 -1.1600 0.0000 C 0 0 0 0 0 0 0.4600 1.1600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 16 2 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (4617) ST094899 > (4617) C12H10N2O2 > (4617) 214.223678588867 > (4617) > (4617) 58 > (4617) A > (4617) 9 > (4617) MyriaScreenII > (4617) http://myriascreen.com/ > (4617) C(C(c1ncccc1)O)(c1ncccc1)=O > (4617) 2-hydroxy-1,2-di(2-pyridyl)ethan-1-one > (4617) 4 > (4617) 4 > (4617) 4 > (4617) -2.81613874435425 > (4617) -0.355970233678818 > (4617) 2 > (4617) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 1 0 0 0 0 0999 V2000 -1.3500 -0.0500 0.0000 C 0 0 0 0 0 0 -0.3500 -0.0500 0.0000 C 0 0 2 0 0 0 0.3000 0.0200 0.0000 H 0 0 0 0 0 0 -0.0400 0.9100 0.0000 N 0 0 0 0 0 0 -0.8500 1.4900 0.0000 C 0 0 0 0 0 0 -1.6600 0.9100 0.0000 O 0 0 0 0 0 0 -0.8600 2.4900 0.0000 O 0 0 0 0 0 0 0.3600 -0.7600 0.0000 C 0 0 0 0 0 0 -0.1500 -1.6200 0.0000 C 0 0 0 0 0 0 0.3400 -2.4900 0.0000 C 0 0 0 0 0 0 1.3400 -2.4900 0.0000 C 0 0 0 0 0 0 1.8500 -1.6300 0.0000 C 0 0 0 0 0 0 1.3500 -0.7600 0.0000 C 0 0 0 0 0 0 -0.8600 -0.9100 0.0000 C 0 0 0 0 0 0 -1.8500 -0.9100 0.0000 C 0 0 0 0 0 0 2 1 1 0 1 6 1 0 1 14 1 0 1 15 1 0 2 3 1 1 2 4 1 0 2 8 1 0 4 5 1 0 5 6 1 0 5 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 M END > (4618) ST094903 > (4618) C11H13NO2 > (4618) 191.229766845703 > (4618) > (4618) 58 > (4618) B > (4618) 9 > (4618) MyriaScreenII > (4618) http://myriascreen.com/ > (4618) C1(C)(C)OC(N[C@@H]1c1ccccc1)=O > (4618) (4R)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one > (4618) 3 > (4618) 4 > (4618) 0 > (4618) -3.59758710861206 > (4618) 2.76444697380066 > (4618) 2 > (4618) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 1 0 0 0 0 0999 V2000 0.2000 0.0400 0.0000 N 0 0 0 0 0 0 0.0000 1.1200 0.0000 C 0 0 1 0 0 0 -0.6000 1.9200 0.0000 H 0 0 0 0 0 0 -0.7800 0.7900 0.0000 C 0 0 0 0 0 0 -1.0100 -0.0900 0.0000 C 0 0 0 0 0 0 -0.4600 -0.8000 0.0000 C 0 0 1 0 0 0 -1.3600 -1.2400 0.0000 H 0 0 0 0 0 0 0.4600 -0.8000 0.0000 C 0 0 0 0 0 0 1.0100 -0.0900 0.0000 C 0 0 0 0 0 0 0.7800 0.7900 0.0000 C 0 0 0 0 0 0 1.8500 -0.2600 0.0000 O 0 0 0 0 0 0 -1.5800 0.5500 0.0000 O 0 0 0 0 0 0 1.6800 -1.1200 0.0000 C 0 0 0 0 0 0 2 1 1 0 6 1 1 0 1 13 1 0 2 3 1 6 2 4 1 0 2 10 1 0 4 5 1 0 6 5 1 0 5 12 1 0 6 7 1 6 6 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 M END > (4619) ST094904 > (4619) C8H13NO2 > (4619) 155.196762084961 > (4619) > (4619) 58 > (4619) C > (4619) 9 > (4619) MyriaScreenII > (4619) http://myriascreen.com/ > (4619) C1[C@@H]2N([C@H](C1O)CC(=O)C2)C > (4619) (1S,5S,6R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one > (4619) 3 > (4619) 4 > (4619) 0 > (4619) -2.28547096252441 > (4619) -1.07034003734589 > (4619) 2 > (4619) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.4800 -0.1200 0.0000 C 0 0 0 0 0 0 1.2400 0.3200 0.0000 C 0 0 0 0 0 0 1.2400 1.6200 0.0000 O 0 0 0 0 0 0 2.0600 -0.1600 0.0000 O 0 0 0 0 0 0 0.4800 -1.1200 0.0000 C 0 0 0 0 0 0 -0.3800 -1.6200 0.0000 C 0 0 0 0 0 0 -1.2300 -1.1200 0.0000 C 0 0 0 0 0 0 -1.2300 -0.1200 0.0000 C 0 0 0 0 0 0 -0.3800 0.3700 0.0000 C 0 0 0 0 0 0 -2.0600 0.3600 0.0000 F 0 0 0 0 0 0 1.3100 -1.6000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 2 0 2 4 1 0 5 6 1 0 5 11 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > (4620) ST094905 > (4620) C7H5FO3 > (4620) 156.113296508789 > (4620) > (4620) 58 > (4620) D > (4620) 9 > (4620) MyriaScreenII > (4620) http://myriascreen.com/ > (4620) c1(C(=O)O)c(ccc(c1)F)O > (4620) 5-fluoro-2-hydroxybenzoic acid > (4620) 3 > (4620) 4 > (4620) 3 > (4620) -2.89429378509521 > (4620) 2.00733804702759 > (4620) 3 > (4620) 2 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.0100 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 0.4400 -1.0000 0.0000 C 0 0 0 0 0 0 0.4400 0.0100 0.0000 C 0 0 0 0 0 0 -0.4300 0.5100 0.0000 C 0 0 0 0 0 0 1.3000 0.5100 0.0000 C 0 0 0 0 0 0 2.1600 0.0200 0.0000 C 0 0 0 0 0 0 1.2900 1.5000 0.0000 O 0 0 0 0 0 0 -2.1600 0.5000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 M END > (4621) ST094909 > (4621) C8H9ClO > (4621) 156.611557006836 > (4621) > (4621) 58 > (4621) E > (4621) 9 > (4621) MyriaScreenII > (4621) http://myriascreen.com/ > (4621) c1(cc(C(C)O)ccc1)Cl > (4621) 1-(3-chlorophenyl)ethan-1-ol > (4621) 1 > (4621) 4 > (4621) 2 > (4621) -3.33375573158264 > (4621) 2.52099871635437 > (4621) 1 > (4621) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.3200 0.0000 C 0 0 0 0 0 0 0.8700 -0.8200 0.0000 C 0 0 0 0 0 0 1.7300 -0.3200 0.0000 C 0 0 0 0 0 0 1.7300 0.6800 0.0000 C 0 0 0 0 0 0 0.8700 1.1800 0.0000 C 0 0 0 0 0 0 0.0000 0.6800 0.0000 C 0 0 0 0 0 0 2.6000 1.1800 0.0000 O 0 0 0 0 0 0 -0.8600 -0.8200 0.0000 O 0 0 0 0 0 0 -1.7300 -0.3200 0.0000 C 0 0 0 0 0 0 -2.6000 0.1800 0.0000 C 0 0 0 0 0 0 -1.2300 0.5500 0.0000 C 0 0 0 0 0 0 -2.2300 -1.1800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 8 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 M END > (4622) ST094913 > (4622) C10H14O2 > (4622) 166.219955444336 > (4622) > (4622) 58 > (4622) F > (4622) 9 > (4622) MyriaScreenII > (4622) http://myriascreen.com/ > (4622) c1(ccc(cc1)O)OC(C)(C)C > (4622) 4-(tert-butoxy)phenol > (4622) 2 > (4622) 4 > (4622) 1 > (4622) -3.5536584854126 > (4622) 3.11052846908569 > (4622) 2 > (4622) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 11 0 0 0 0 0 0 0 0999 V2000 -0.7600 1.5000 0.0000 N 0 0 0 0 0 0 -1.6300 1.0100 0.0000 C 0 0 0 0 0 0 -1.6400 0.0000 0.0000 C 0 0 0 0 0 0 -0.7600 -0.5000 0.0000 C 0 0 0 0 0 0 0.1000 0.0000 0.0000 C 0 0 0 0 0 0 0.1000 1.0000 0.0000 C 0 0 0 0 0 0 1.0500 1.3100 0.0000 C 0 0 0 0 0 0 1.6400 0.5000 0.0000 C 0 0 0 0 0 0 1.0500 -0.3000 0.0000 S 0 0 0 0 0 0 -0.7600 -1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 2 0 8 9 1 0 M END > (4623) ST094914 > (4623) C7H5NOS > (4623) 151.188842773438 > (4623) > (4623) 58 > (4623) G > (4623) 9 > (4623) MyriaScreenII > (4623) http://myriascreen.com/ > (4623) n1ccc(c2c1ccs2)O > (4623) thiopheno[3,2-b]pyridin-7-ol > (4623) 2 > (4623) 4 > (4623) 1 > (4623) -3.00047254562378 > (4623) 1.59649741649628 > (4623) 1 > (4623) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4400 -0.4900 0.0000 C 0 0 0 0 0 0 0.4300 0.5100 0.0000 C 0 0 0 0 0 0 -0.4400 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.2900 -0.5100 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0100 0.0000 C 0 0 0 0 0 0 -2.1700 0.9900 0.0000 C 0 0 0 0 0 0 1.3000 1.0100 0.0000 C 0 0 0 0 0 0 2.1700 0.5200 0.0000 O 0 0 0 0 0 0 1.3100 -0.9900 0.0000 C 0 0 0 0 0 0 2.1700 -0.4800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 11 1 0 3 4 1 0 3 9 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 1 0 9 10 1 0 11 12 1 0 M END > (4624) ST094920 > (4624) C10H14O2 > (4624) 166.219955444336 > (4624) > (4624) 58 > (4624) H > (4624) 9 > (4624) MyriaScreenII > (4624) http://myriascreen.com/ > (4624) c1c(c(CO)cc(c1C)C)CO > (4624) [2-(hydroxymethyl)-4,5-dimethylphenyl]methan-1-ol > (4624) 2 > (4624) 4 > (4624) 4 > (4624) -3.15134620666504 > (4624) 1.69024229049683 > (4624) 2 > (4624) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.7700 0.5000 0.0000 C 0 0 0 0 0 0 -0.7700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0900 -1.0000 0.0000 C 0 0 0 0 0 0 0.9500 -0.5000 0.0000 C 0 0 0 0 0 0 0.9500 0.5000 0.0000 C 0 0 0 0 0 0 0.0900 1.0000 0.0000 C 0 0 0 0 0 0 1.9100 0.8200 0.0000 N 0 0 0 0 0 0 2.5000 0.0000 0.0000 C 0 0 0 0 0 0 1.9100 -0.8100 0.0000 N 0 0 0 0 0 0 -1.6400 -1.0000 0.0000 C 0 0 0 0 0 0 -2.5000 -0.5000 0.0000 O 0 0 0 0 0 0 -1.6400 -2.0000 0.0000 O 0 0 0 0 0 0 -1.6400 1.0000 0.0000 C 0 0 0 0 0 0 -1.6400 2.0000 0.0000 O 0 0 0 0 0 0 -2.5000 0.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 10 12 2 0 13 14 2 0 13 15 1 0 M END > (4625) ST094922 > (4625) C9H6N2O4 > (4625) 206.15771484375 > (4625) > (4625) 58 > (4625) A > (4625) 10 > (4625) MyriaScreenII > (4625) http://myriascreen.com/ > (4625) c1(cc2nc[nH]c2cc1C(O)=O)C(=O)O > (4625) benzimidazole-5,6-dicarboxylic acid > (4625) 6 > (4625) 4 > (4625) 4 > (4625) -2.67347502708435 > (4625) 0.789948165416718 > (4625) 4 > (4625) 3 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.4300 0.0000 C 0 0 0 0 0 0 -0.4300 -0.9300 0.0000 C 0 0 0 0 0 0 0.4300 -0.4300 0.0000 C 0 0 0 0 0 0 0.4300 0.5700 0.0000 C 0 0 0 0 0 0 -0.4300 1.0700 0.0000 C 0 0 0 0 0 0 -1.3000 0.5700 0.0000 C 0 0 0 0 0 0 -2.1600 1.0700 0.0000 Cl 0 0 0 0 0 0 1.3000 1.0700 0.0000 S 0 0 0 0 0 0 0.8000 1.9300 0.0000 O 0 0 0 0 0 0 2.1600 1.5700 0.0000 O 0 0 0 0 0 0 1.8000 0.2000 0.0000 N 0 0 0 0 0 0 1.3000 -0.9300 0.0000 O 0 0 0 0 0 0 1.3000 -1.9300 0.0000 C 0 0 0 0 0 0 -2.1600 -0.9300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 3 4 2 0 3 12 1 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 2 0 8 10 2 0 8 11 1 0 12 13 1 0 M END > (4626) ST094933 > (4626) C8H10ClNO3S > (4626) 235.691040039063 > (4626) > (4626) 58 > (4626) B > (4626) 10 > (4626) MyriaScreenII > (4626) http://myriascreen.com/ > (4626) c1(cc(c(cc1Cl)S(=O)(=O)N)OC)C > (4626) 5-chloro-2-methoxy-4-methylbenzenesulfonamide > (4626) 4 > (4626) 4 > (4626) 2 > (4626) -3.24428963661194 > (4626) 1.6368864774704 > (4626) 3 > (4626) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.2000 -0.3500 0.0000 C 0 0 0 0 0 0 -1.3400 -0.8500 0.0000 N 0 0 0 0 0 0 -0.4700 -0.3500 0.0000 C 0 0 0 0 0 0 0.4000 -0.8600 0.0000 C 0 0 0 0 0 0 1.2700 -0.3500 0.0000 C 0 0 0 0 0 0 1.2700 0.6500 0.0000 C 0 0 0 0 0 0 0.4000 1.1500 0.0000 C 0 0 0 0 0 0 -0.4700 0.6500 0.0000 N 0 0 0 0 0 0 0.4000 2.1500 0.0000 O 0 0 0 0 0 0 2.2200 0.9600 0.0000 N 0 0 0 0 0 0 2.8100 0.1500 0.0000 C 0 0 0 0 0 0 2.2200 -0.6600 0.0000 N 0 0 0 0 0 0 2.2200 -1.6500 0.0000 C 0 0 0 0 0 0 1.3500 -2.1400 0.0000 O 0 0 0 0 0 0 3.0700 -2.1500 0.0000 C 0 0 0 0 0 0 -3.0700 -0.8500 0.0000 C 0 0 0 0 0 0 -2.2000 0.6500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 17 2 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 12 1 0 6 7 1 0 6 10 1 0 7 8 1 0 7 9 2 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > (4627) ST094936 > (4627) C10H10N4O3 > (4627) 234.214553833008 > (4627) > (4627) 58 > (4627) C > (4627) 10 > (4627) MyriaScreenII > (4627) http://myriascreen.com/ > (4627) C(Nc1cc2n(cnc2c([nH]1)=O)C(=O)C)(C)=O > (4627) N-(1-acetyl-4-oxo-5-hydroimidazo[5,4-d]pyridin-6-yl)acetamide > (4627) 7 > (4627) 4 > (4627) 0 > (4627) -2.35091853141785 > (4627) -1.66493332386017 > (4627) 3 > (4627) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.8600 0.2400 0.0000 C 0 0 0 0 0 0 -0.8700 1.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.7400 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0100 -0.2600 0.0000 C 0 0 0 0 0 0 0.0100 -1.2600 0.0000 O 0 0 0 0 0 0 0.8900 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 O 0 0 0 0 0 0 -1.7400 1.7300 0.0000 O 0 0 0 0 0 0 -2.6000 1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 11 12 1 0 M END > (4628) ST094937 > (4628) C9H12O3 > (4628) 168.192474365234 > (4628) > (4628) 58 > (4628) D > (4628) 10 > (4628) MyriaScreenII > (4628) http://myriascreen.com/ > (4628) c1c(cc(cc1OC)CO)OC > (4628) (3,5-dimethoxyphenyl)methan-1-ol > (4628) 3 > (4628) 4 > (4628) 3 > (4628) -3.02909827232361 > (4628) 1.29196262359619 > (4628) 3 > (4628) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8600 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5100 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 Cl 0 0 0 0 0 0 0.8600 1.0100 0.0000 C 0 0 0 0 0 0 1.7300 0.5100 0.0000 O 0 0 0 0 0 0 0.8700 -1.0000 0.0000 F 0 0 0 0 0 0 -0.8600 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 10 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 M END > (4629) ST094940 > (4629) C8H8ClFO > (4629) 174.602020263672 > (4629) > (4629) 58 > (4629) E > (4629) 10 > (4629) MyriaScreenII > (4629) http://myriascreen.com/ > (4629) c1c(c(CO)c(c(c1)C)F)Cl > (4629) (6-chloro-2-fluoro-3-methylphenyl)methan-1-ol > (4629) 1 > (4629) 4 > (4629) 2 > (4629) -3.33021235466003 > (4629) 2.49023699760437 > (4629) 1 > (4629) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.4300 0.0200 0.0000 C 0 0 0 0 0 0 -0.4300 0.5400 0.0000 C 0 0 0 0 0 0 -1.3100 0.0600 0.0000 C 0 0 0 0 0 0 -1.3300 -0.9200 0.0000 C 0 0 0 0 0 0 -0.4500 -1.4400 0.0000 C 0 0 0 0 0 0 0.4100 -0.9900 0.0000 C 0 0 0 0 0 0 1.2400 -1.5400 0.0000 F 0 0 0 0 0 0 -2.1700 0.5800 0.0000 Cl 0 0 0 0 0 0 -0.4100 1.5400 0.0000 F 0 0 0 0 0 0 1.3200 0.4900 0.0000 C 0 0 0 0 0 0 2.1700 -0.0400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 2 0 2 9 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 1 0 10 11 1 0 M END > (4630) ST094950 > (4630) C7H5ClF2O > (4630) 178.565612792969 > (4630) > (4630) 58 > (4630) F > (4630) 10 > (4630) MyriaScreenII > (4630) http://myriascreen.com/ > (4630) c1(c(c(Cl)ccc1F)F)CO > (4630) (3-chloro-2,6-difluorophenyl)methan-1-ol > (4630) 1 > (4630) 4 > (4630) 2 > (4630) -3.07114934921265 > (4630) 1.94610679149628 > (4630) 1 > (4630) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -0.4100 1.0200 0.0000 C 0 0 0 0 0 0 -1.2900 0.5100 0.0000 C 0 0 0 0 0 0 -1.2900 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4100 -0.9900 0.0000 C 0 0 0 0 0 0 0.4400 -0.4900 0.0000 C 0 0 0 0 0 0 0.4400 0.5100 0.0000 C 0 0 0 0 0 0 1.3100 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.4900 0.0000 C 0 0 0 0 0 0 1.3200 1.9900 0.0000 O 0 0 0 0 0 0 -0.4100 -1.9900 0.0000 O 0 0 0 0 0 0 -2.1700 1.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 M END > (4631) ST094951 > (4631) C8H8O3 > (4631) 152.149719238281 > (4631) > (4631) 58 > (4631) G > (4631) 10 > (4631) MyriaScreenII > (4631) http://myriascreen.com/ > (4631) c1c(cc(cc1C(C)=O)O)O > (4631) 1-acetyl-3,5-dihydroxybenzene > (4631) 3 > (4631) 4 > (4631) 2 > (4631) -2.57966256141663 > (4631) 0.817546308040619 > (4631) 3 > (4631) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 Cl 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 1.7300 1.0000 0.0000 O 0 0 0 0 0 0 2.6000 -0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 9 2 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 M END > (4632) ST094953 > (4632) C8H7ClO3 > (4632) 186.594482421875 > (4632) > (4632) 58 > (4632) H > (4632) 10 > (4632) MyriaScreenII > (4632) http://myriascreen.com/ > (4632) C(C(c1cc(Cl)ccc1)O)(=O)O > (4632) 2-(3-chlorophenyl)-2-hydroxyacetic acid > (4632) 3 > (4632) 4 > (4632) 4 > (4632) -2.85431885719299 > (4632) 1.28773605823517 > (4632) 3 > (4632) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 10 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8600 -0.7400 0.0000 C 0 0 0 0 0 0 0.8700 -1.7400 0.0000 C 0 0 0 0 0 0 0.0100 -2.2400 0.0000 C 0 0 0 0 0 0 1.7300 -2.2300 0.0000 C 0 0 0 0 0 0 -0.8600 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.7400 0.0000 C 0 0 0 0 0 0 -2.5900 -0.7600 0.0000 C 0 0 0 0 0 0 0.6600 0.5200 0.0000 O 0 0 0 0 0 0 -0.6500 0.5300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 1 0 1 11 1 0 2 3 1 0 3 4 2 0 3 5 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > (4633) ST094956 > (4633) C10H18O > (4633) 154.252319335938 > (4633) > (4633) 58 > (4633) A > (4633) 11 > (4633) MyriaScreenII > (4633) http://myriascreen.com/ > (4633) C(CC(=C)C)(CC(=C)C)(O)C > (4633) 2,4,6-trimethylhepta-1,6-dien-4-ol > (4633) 1 > (4633) 4 > (4633) 5 > (4633) -3.74720215797424 > (4633) 3.41047286987305 > (4633) 1 > (4633) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 O 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4400 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 2.1600 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 O 0 0 0 0 0 0 -2.1600 0.5000 0.0000 F 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 M END > (4634) ST094960 > (4634) C8H8F2O2 > (4634) 174.147125244141 > (4634) > (4634) 58 > (4634) B > (4634) 11 > (4634) MyriaScreenII > (4634) http://myriascreen.com/ > (4634) C(Oc1ccc(cc1)CO)(F)F > (4634) [4-(difluoromethoxy)phenyl]methan-1-ol > (4634) 2 > (4634) 4 > (4634) 2 > (4634) -2.98358416557312 > (4634) 1.47563362121582 > (4634) 2 > (4634) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 O 0 0 0 0 0 0 0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 2 0 2 4 1 0 4 5 1 0 6 7 1 0 6 12 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > (4635) ST094961 > (4635) C9H10O3 > (4635) 166.176605224609 > (4635) > (4635) 58 > (4635) C > (4635) 11 > (4635) MyriaScreenII > (4635) http://myriascreen.com/ > (4635) c1(C(=O)CC)c(ccc(c1)O)O > (4635) 1-(2,5-dihydroxyphenyl)propan-1-one > (4635) 3 > (4635) 4 > (4635) 4 > (4635) -2.82303094863892 > (4635) 1.20894396305084 > (4635) 3 > (4635) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 N 0 0 0 0 0 0 -1.3100 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4400 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4400 0.0000 0.0000 N 0 0 0 0 0 0 -1.3100 0.5100 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.5000 0.0000 O 0 0 0 0 0 0 1.3000 0.0000 0.0000 N 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 2.1600 -1.5000 0.0000 C 0 0 0 0 0 0 2.1600 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 1 0 M END > (4636) ST094965 > (4636) C10H21N3O > (4636) 199.296356201172 > (4636) > (4636) 58 > (4636) D > (4636) 11 > (4636) MyriaScreenII > (4636) http://myriascreen.com/ > (4636) C1CN(C(N(CC)CC)=O)CCN1C > (4636) N,N-diethyl(4-methylpiperazinyl)carboxamide > (4636) 4 > (4636) 4 > (4636) 2 > (4636) -3.51346325874329 > (4636) 1.75845372676849 > (4636) 1 > (4636) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 1.7100 -0.0100 0.0000 C 0 0 0 0 0 0 0.8500 -0.5100 0.0000 C 0 0 0 0 0 0 -0.0100 -0.0100 0.0000 C 0 0 0 0 0 0 -0.0100 0.9800 0.0000 C 0 0 0 0 0 0 0.8500 1.4800 0.0000 O 0 0 0 0 0 0 1.7100 0.9800 0.0000 C 0 0 0 0 0 0 2.6000 1.5000 0.0000 O 0 0 0 0 0 0 -0.8500 1.4800 0.0000 C 0 0 0 0 0 0 -1.7100 0.9800 0.0000 C 0 0 0 0 0 0 -1.7100 -0.0100 0.0000 C 0 0 0 0 0 0 -0.8500 -0.5100 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5400 0.0000 C 0 0 0 0 0 0 0.8500 -1.5000 0.0000 O 0 0 0 0 0 0 2.6000 -0.5400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > (4637) ST094973 > (4637) C11H10O3 > (4637) 190.198593139648 > (4637) > (4637) 58 > (4637) E > (4637) 11 > (4637) MyriaScreenII > (4637) http://myriascreen.com/ > (4637) c1(c(c2cc(C)ccc2oc1=O)O)C > (4637) 4-hydroxy-3,6-dimethylchromen-2-one > (4637) 3 > (4637) 4 > (4637) 1 > (4637) -3.48937511444092 > (4637) 2.41752600669861 > (4637) 3 > (4637) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 0.8600 0.0000 0.0000 C 0 0 0 0 0 0 0.0200 0.5100 0.0000 C 0 0 0 0 0 0 -0.8600 0.0000 0.0000 C 0 0 0 0 0 0 -0.8600 -0.9800 0.0000 C 0 0 0 0 0 0 0.0200 -1.4900 0.0000 C 0 0 0 0 0 0 0.8600 -0.9800 0.0000 C 0 0 0 0 0 0 1.7300 -1.5300 0.0000 O 0 0 0 0 0 0 -1.7300 -1.4900 0.0000 O 0 0 0 0 0 0 -1.7300 0.5100 0.0000 C 0 0 0 0 0 0 -1.7300 1.4900 0.0000 O 0 0 0 0 0 0 -2.6000 0.0400 0.0000 C 0 0 0 0 0 0 1.7300 0.5500 0.0000 C 0 0 0 0 0 0 1.7300 1.5300 0.0000 O 0 0 0 0 0 0 2.6000 0.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 12 1 0 2 3 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 1 0 9 10 2 0 9 11 1 0 12 13 2 0 12 14 1 0 M END > (4638) ST094976 > (4638) C10H10O4 > (4638) 194.186996459961 > (4638) > (4638) 58 > (4638) F > (4638) 11 > (4638) MyriaScreenII > (4638) http://myriascreen.com/ > (4638) c1(cc(c(O)cc1O)C(=O)C)C(=O)C > (4638) 1,3-diacetyl-4,6-dihydroxybenzene > (4638) 4 > (4638) 4 > (4638) 4 > (4638) -2.91256499290466 > (4638) 1.06725513935089 > (4638) 4 > (4638) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.0200 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.4900 0.0000 C 0 0 0 0 0 0 0.8700 -1.5100 0.0000 O 0 0 0 0 0 0 1.7600 0.0000 0.0000 C 0 0 0 0 0 0 2.6100 -0.4900 0.0000 C 0 0 0 0 0 0 -0.0200 0.9900 0.0000 C 0 0 0 0 0 0 -0.8700 1.4800 0.0000 C 0 0 0 0 0 0 -1.7300 0.9900 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.4900 0.0000 C 0 0 0 0 0 0 -2.6100 -0.4900 0.0000 F 0 0 0 0 0 0 0.8700 1.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 2 0 2 4 1 0 4 5 1 0 6 7 1 0 6 12 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > (4639) ST094977 > (4639) C9H9FO2 > (4639) 168.167663574219 > (4639) > (4639) 58 > (4639) G > (4639) 11 > (4639) MyriaScreenII > (4639) http://myriascreen.com/ > (4639) c1(C(=O)CC)c(ccc(c1)F)O > (4639) 1-(5-fluoro-2-hydroxyphenyl)propan-1-one > (4639) 2 > (4639) 4 > (4639) 3 > (4639) -3.12019371986389 > (4639) 1.82063031196594 > (4639) 2 > (4639) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.7500 0.0000 N 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 2.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 17 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (4640) ST095027 > (4640) C15H15NO > (4640) 225.290237426758 > (4640) > (4640) 58 > (4640) H > (4640) 11 > (4640) MyriaScreenII > (4640) http://myriascreen.com/ > (4640) c1ccccc1C(CCNc1ccccc1)=O > (4640) 1-phenyl-3-(phenylamino)propan-1-one > (4640) 2 > (4640) 4 > (4640) 3 > (4640) -4.12973117828369 > (4640) 3.55402684211731 > (4640) 1 > (4640) 1 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 -1.4100 0.9800 0.0000 O 0 0 0 0 0 0 -0.6700 0.5500 0.0000 C 0 0 0 0 0 0 -0.6700 -0.2800 0.0000 C 0 0 0 0 0 0 0.1700 -0.8000 0.0000 O 0 0 0 0 0 0 1.0700 -0.2800 0.0000 C 0 0 0 0 0 0 1.6800 -0.6300 0.0000 S 0 0 0 0 0 0 1.0700 0.5500 0.0000 N 0 0 0 0 0 0 -1.6800 -0.2800 0.0000 C 0 0 0 0 0 0 -1.3700 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 7 1 0 3 4 1 0 3 8 1 0 3 9 1 0 4 5 1 0 5 6 2 0 5 7 1 0 M END > (4641) S630373 > (4641) C5H7NO2S > (4641) 145.182113647461 > (4641) > (4641) 59 > (4641) A > (4641) 2 > (4641) MyriaScreenII > (4641) http://myriascreen.com/ > (4641) O=C1C(OC(=S)N1)(C)C > (4641) 5,5-dimethyl-2-thioxo-1,3-oxazolidin-4-one > (4641) 3 > (4641) 4 > (4641) 0 > (4641) -2.53260684013367 > (4641) 0.230733975768089 > (4641) 2 > (4641) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.5800 -1.0300 0.0000 N 0 0 0 0 0 0 -0.5800 -2.0600 0.0000 C 0 0 0 0 0 0 -1.4800 -2.5700 0.0000 C 0 0 0 0 0 0 -2.3600 -2.0600 0.0000 C 0 0 0 0 0 0 -2.3600 -1.0300 0.0000 C 0 0 0 0 0 0 -1.4800 -0.5100 0.0000 C 0 0 0 0 0 0 0.3100 -2.5700 0.0000 C 0 0 0 0 0 0 0.3100 -0.5100 0.0000 C 0 0 0 0 0 0 0.3100 0.5200 0.0000 C 0 0 0 0 0 0 1.3400 0.5200 0.0000 C 0 0 0 0 0 0 1.3300 1.5400 0.0000 S 0 0 0 0 0 0 2.3600 1.5400 0.0000 O 0 0 0 0 0 0 0.7200 1.5400 0.0000 O 0 0 0 0 0 0 1.3300 2.5700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 8 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 M CHG 2 1 1 14 -1 M END > (4642) S630667 > (4642) C9H13NO3S > (4642) 215.273162841797 > (4642) > (4642) 59 > (4642) B > (4642) 2 > (4642) MyriaScreenII > (4642) http://myriascreen.com/ > (4642) [n+]1(c(cccc1)C)CCCS(=O)(=O)[O-] > (4642) 3-(2-methylpyridyl)propanesulfonic acid > (4642) 4 > (4642) 4 > (4642) 3 > (4642) -2.90914630889893 > (4642) 1.7563134431839 > (4642) 3 > (4642) 0 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -0.8000 6.8600 0.0000 O 0 0 0 0 0 0 0.0100 7.0200 0.0000 C 0 0 0 0 0 0 0.2800 7.9100 0.0000 C 0 0 0 0 0 0 1.2000 8.0900 0.0000 C 0 0 0 0 0 0 1.8000 7.4200 0.0000 C 0 0 0 0 0 0 1.5200 6.5300 0.0000 C 0 0 0 0 0 0 0.6000 6.3500 0.0000 C 0 0 0 0 0 0 0.3200 5.4600 0.0000 C 0 0 0 0 0 0 0.9400 4.7700 0.0000 C 0 0 0 0 0 0 1.8600 4.9500 0.0000 C 0 0 0 0 0 0 2.1300 5.8400 0.0000 C 0 0 0 0 0 0 2.4900 4.1900 0.0000 O 0 0 0 0 0 0 0.5700 3.7500 0.0000 C 0 0 0 0 0 0 -0.6300 3.5000 0.0000 C 0 0 0 0 0 0 -1.1800 4.1200 0.0000 C 0 0 0 0 0 0 0.2800 2.5500 0.0000 C 0 0 0 0 0 0 0.9100 1.8700 0.0000 C 0 0 0 0 0 0 1.0200 0.9100 0.0000 C 0 0 0 0 0 0 1.6100 0.0000 0.0000 C 0 0 0 0 0 0 1.7600 -0.2300 0.0000 O 0 0 0 0 0 0 1.0400 -0.8300 0.0000 O 0 0 0 0 0 0 -0.5000 -0.9100 0.0000 C 0 0 0 0 0 0 -1.4800 -1.9100 0.0000 C 0 0 0 0 0 0 -0.6700 2.3600 0.0000 C 0 0 0 0 0 0 1.4500 4.2000 0.0000 C 0 0 0 0 0 0 2.7100 7.5900 0.0000 C 0 0 0 0 0 0 2.9900 8.4800 0.0000 C 0 0 0 0 0 0 2.3900 9.1500 0.0000 C 0 0 0 0 0 0 1.4800 8.9800 0.0000 C 0 0 0 0 0 0 1.7100 9.9900 0.0000 O 0 0 0 0 0 0 2.2800 6.8700 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 29 1 0 5 6 1 0 5 26 1 0 5 31 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 8 15 1 0 9 10 1 0 9 13 1 0 9 25 1 0 10 11 1 0 10 12 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 16 24 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 M END > (4643) S637130 > (4643) C26H42O5 > (4643) 434.616485595703 > (4643) > (4643) 59 > (4643) C > (4643) 2 > (4643) MyriaScreenII > (4643) http://myriascreen.com/ > (4643) O=C1CC2C(C3CC(C4(C(CCC4C13)C(CCC(=O)OCC)C)C)O)(CCC(C2)O)C > (4643) ethyl 4-((16S,5R)-5,16-dihydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0<2,7>.0< 11,15>]heptadec-14-yl)pentanoate > (4643) 5 > (4643) 3 > (4643) 6 > (4643) -5.8161096572876 > (4643) 6.13864326477051 > (4643) 5 > (4643) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -2.5900 -4.0100 0.0000 N 0 0 0 0 0 0 -1.7200 -3.5100 0.0000 C 0 0 0 0 0 0 -1.7200 -2.5100 0.0000 N 0 0 0 0 0 0 -0.8600 -2.0100 0.0000 C 0 0 0 0 0 0 -0.8500 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8600 1.0000 0.0000 C 0 0 0 0 0 0 0.8600 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 2.5000 0.0000 N 0 0 0 0 0 0 1.7300 3.5100 0.0000 C 0 0 0 0 0 0 2.5900 4.0100 0.0000 N 0 0 0 0 0 0 3.4500 3.5100 0.0000 C 0 0 0 0 0 0 4.3200 4.0100 0.0000 C 0 0 0 0 0 0 4.3200 5.0100 0.0000 O 0 0 0 0 0 0 3.4500 5.5100 0.0000 C 0 0 0 0 0 0 2.5900 5.0100 0.0000 C 0 0 0 0 0 0 0.8500 4.0100 0.0000 O 0 0 0 0 0 0 -0.8400 -4.0100 0.0000 O 0 0 0 0 0 0 -3.4500 -3.5200 0.0000 C 0 0 0 0 0 0 -4.3200 -4.0200 0.0000 C 0 0 0 0 0 0 -4.3200 -5.0100 0.0000 O 0 0 0 0 0 0 -3.4500 -5.5100 0.0000 C 0 0 0 0 0 0 -2.5900 -5.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 24 1 0 2 3 1 0 2 19 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 18 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (4644) S638439 > (4644) C16H30N4O4 > (4644) 342.438751220703 > (4644) > (4644) 59 > (4644) D > (4644) 2 > (4644) MyriaScreenII > (4644) http://myriascreen.com/ > (4644) N1(C(NCCCCCCNC(N2CCOCC2)=O)=O)CCOCC1 > (4644) morpholin-4-yl-N-[6-(morpholin-4-ylcarbonylamino)hexyl]carboxamide > (4644) 8 > (4644) 4 > (4644) 7 > (4644) -4.278733253479 > (4644) 2.77147364616394 > (4644) 4 > (4644) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -0.0500 -0.4000 0.0000 C 0 0 0 0 0 0 0.8400 -0.9200 0.0000 C 0 0 0 0 0 0 1.7400 -0.4000 0.0000 C 0 0 0 0 0 0 1.7400 0.6400 0.0000 C 0 0 0 0 0 0 0.8400 1.1500 0.0000 C 0 0 0 0 0 0 -0.0500 0.6400 0.0000 C 0 0 0 0 0 0 2.6400 1.1500 0.0000 C 0 0 0 0 0 0 2.9000 2.1500 0.0000 C 0 0 0 0 0 0 1.9000 2.4100 0.0000 N 0 0 0 0 0 0 2.1600 3.4100 0.0000 C 0 0 0 0 0 0 1.1600 3.6700 0.0000 C 0 0 0 0 0 0 2.3200 4.0100 0.0000 C 0 0 0 0 0 0 2.7600 3.2500 0.0000 C 0 0 0 0 0 0 3.6400 0.8800 0.0000 O 0 0 0 0 0 0 0.8400 -1.9500 0.0000 C 0 0 0 0 0 0 1.7300 -2.4700 0.0000 O 0 0 0 0 0 0 -0.9400 -0.9200 0.0000 O 0 0 0 0 0 0 -1.8400 -0.4000 0.0000 C 0 0 0 0 0 0 -2.7300 -0.9200 0.0000 C 0 0 0 0 0 0 -2.7400 -1.9500 0.0000 C 0 0 0 0 0 0 -3.6300 -2.4600 0.0000 C 0 0 0 0 0 0 -4.5200 -1.9500 0.0000 C 0 0 0 0 0 0 -4.5300 -0.9200 0.0000 C 0 0 0 0 0 0 -3.6300 -0.4000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 17 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 14 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 15 16 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (4645) S639893 > (4645) C20H27NO3 > (4645) 329.439331054688 > (4645) > (4645) 59 > (4645) E > (4645) 2 > (4645) MyriaScreenII > (4645) http://myriascreen.com/ > (4645) c1(c(cc(cc1)C(CNC(C)(C)C)O)CO)OCc1ccccc1 > (4645) 2-[(tert-butyl)amino]-1-[3-(hydroxymethyl)-4-(phenylmethoxy)phenyl]ethan-1-ol > (4645) 4 > (4645) 4 > (4645) 8 > (4645) -4.35842180252075 > (4645) 3.17714309692383 > (4645) 3 > (4645) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 17 0 0 0 0 0 0 0 0999 V2000 0.4400 -0.5100 0.0000 C 0 0 0 0 0 0 -0.4200 -0.0200 0.0000 O 0 0 0 0 0 0 -1.2900 -0.5200 0.0000 C 0 0 0 0 0 0 -1.2900 -1.5100 0.0000 C 0 0 0 0 0 0 -0.4200 -2.0000 0.0000 C 0 0 0 0 0 0 0.4400 -1.5100 0.0000 C 0 0 0 0 0 0 1.3100 -2.0200 0.0000 O 0 0 0 0 0 0 -0.4200 -3.0000 0.0000 O 0 0 0 0 0 0 -2.1600 -1.9900 0.0000 O 0 0 0 0 0 0 -2.1700 -0.0300 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5500 0.0000 O 0 0 0 0 0 0 1.3100 -0.0100 0.0000 O 0 0 0 0 0 0 1.3100 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 1.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.5000 0.0000 N 0 0 0 0 0 0 3.0300 3.0000 0.0000 C 0 0 0 0 0 0 1.3000 3.0000 0.0000 C 0 0 0 0 0 0 -1.1500 2.9200 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 12 1 0 2 3 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 1 0 6 7 1 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 M END > (4646) S641383 > (4646) C10H22ClNO6 > (4646) 287.740509033203 > (4646) > (4646) 59 > (4646) F > (4646) 2 > (4646) MyriaScreenII > (4646) http://myriascreen.com/ > (4646) O1C(C(C(O)C(C1CO)O)O)OCCN(C)C.Cl > (4646) (4S,5S,2R,3R,6R)-2-[2-(dimethylamino)ethoxy]-6-(hydroxymethyl)-2H-3,4,5,6-tetr ahydropyran-3,4,5-triol, chloride > (4646) 7 > (4646) 4 > (4646) 3 > (4646) -2.05953311920166 > (4646) -2.95217323303223 > (4646) 6 > (4646) 4 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 2.9200 0.5700 0.0000 N 0 0 0 0 0 0 2.5100 -0.1500 0.0000 C 0 0 0 0 0 0 3.0400 -1.0700 0.0000 C 0 0 0 0 0 0 4.3400 -0.3300 0.0000 C 0 0 0 0 0 0 3.8200 0.5700 0.0000 C 0 0 0 0 0 0 1.8500 1.1900 0.0000 C 0 0 0 0 0 0 1.0000 0.3500 0.0000 C 0 0 0 0 0 0 -0.3700 0.7100 0.0000 C 0 0 0 0 0 0 -0.3700 1.5300 0.0000 C 0 0 0 0 0 0 0.4400 2.0000 0.0000 C 0 0 0 0 0 0 0.4400 2.9200 0.0000 C 0 0 0 0 0 0 -0.3700 3.3900 0.0000 C 0 0 0 0 0 0 -1.1700 2.9200 0.0000 C 0 0 0 0 0 0 -1.1700 2.0000 0.0000 C 0 0 0 0 0 0 -0.3700 4.7400 0.0000 C 0 0 0 0 0 0 -0.3700 0.1600 0.0000 C 0 0 0 0 0 0 -1.1700 -0.3000 0.0000 C 0 0 0 0 0 0 -1.1700 -1.2300 0.0000 C 0 0 0 0 0 0 -0.3700 -1.6900 0.0000 C 0 0 0 0 0 0 0.4400 -1.2300 0.0000 C 0 0 0 0 0 0 0.4400 -0.3000 0.0000 C 0 0 0 0 0 0 -1.3500 0.7100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 22 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (4647) S645885 > (4647) C20H25NO > (4647) 295.424652099609 > (4647) > (4647) 59 > (4647) G > (4647) 2 > (4647) MyriaScreenII > (4647) http://myriascreen.com/ > (4647) N1(CCCC1)CCC(c1ccc(cc1)C)(c1ccccc1)O > (4647) 1-(4-methylphenyl)-1-phenyl-3-pyrrolidinylpropan-1-ol > (4647) 2 > (4647) 4 > (4647) 3 > (4647) -5.09387159347534 > (4647) 5.51867628097534 > (4647) 1 > (4647) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -1.4700 -0.4200 0.0000 C 0 0 0 0 0 0 -0.2600 0.2800 0.0000 N 0 0 0 0 0 0 0.6100 -0.2200 0.0000 C 0 0 0 0 0 0 1.4700 0.2700 0.0000 N 0 0 0 0 0 0 1.4800 1.2700 0.0000 C 0 0 0 0 0 0 0.6100 1.7800 0.0000 N 0 0 0 0 0 0 -0.2600 1.2800 0.0000 C 0 0 0 0 0 0 2.3400 1.7700 0.0000 S 0 0 0 0 0 0 -2.3400 -0.9200 0.0000 C 0 0 0 0 0 0 -1.8400 -1.7800 0.0000 C 0 0 0 0 0 0 -1.1700 -0.9400 0.0000 C 0 0 0 0 0 0 -1.9700 0.4500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 2 0 6 7 1 0 9 10 1 0 M END > (4648) S647497 > (4648) C7H15N3OS > (4648) 189.281723022461 > (4648) > (4648) 59 > (4648) H > (4648) 2 > (4648) MyriaScreenII > (4648) http://myriascreen.com/ > (4648) N1(C(CC)(C)O)CNC(NC1)=S > (4648) 2-(4-thioxo-1,3,5-triazaperhydroinyl)butan-2-ol > (4648) 4 > (4648) 4 > (4648) 2 > (4648) -2.65106201171875 > (4648) 0.269617170095444 > (4648) 1 > (4648) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.6700 0.5000 0.0000 C 0 0 0 0 0 0 0.6600 -0.5100 0.0000 C 0 0 0 0 0 0 1.6200 -0.8200 0.0000 C 0 0 0 0 0 0 2.1300 0.0500 0.0000 C 0 0 0 0 0 0 1.6200 0.8100 0.0000 S 0 0 0 0 0 0 3.1400 0.0500 0.0000 C 0 0 0 0 0 0 3.6400 -0.8200 0.0000 C 0 0 0 0 0 0 3.1400 -1.7000 0.0000 C 0 0 0 0 0 0 2.1300 -1.7000 0.0000 C 0 0 0 0 0 0 -0.2000 -1.0200 0.0000 C 0 0 0 0 0 0 -1.0800 -0.5100 0.0000 N 0 0 0 0 0 0 -1.0800 0.5000 0.0000 C 0 0 0 0 0 0 -0.2000 1.0000 0.0000 N 0 0 0 0 0 0 -1.9600 1.0100 0.0000 C 0 0 0 0 0 0 -2.9300 0.7500 0.0000 O 0 0 0 0 0 0 -2.6700 -0.2200 0.0000 C 0 0 0 0 0 0 -3.6400 -0.4800 0.0000 C 0 0 0 0 0 0 -2.2200 1.9800 0.0000 O 0 0 0 0 0 0 -0.2000 -1.9800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 19 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 1 0 M END > (4649) S647535 > (4649) C13H14N2O3S > (4649) 278.331848144531 > (4649) > (4649) 59 > (4649) A > (4649) 3 > (4649) MyriaScreenII > (4649) http://myriascreen.com/ > (4649) c12c(c3CCCCc3s1)c([nH]c(n2)C(OCC)=O)=O > (4649) ethyl 4-oxo-3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]pyrimidine-2-carboxyla te > (4649) 5 > (4649) 4 > (4649) 3 > (4649) -3.63590908050537 > (4649) 1.79058957099915 > (4649) 3 > (4649) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 0.3700 0.5700 0.0000 C 0 0 0 0 0 0 -0.6100 0.2500 0.0000 C 0 0 0 0 0 0 -0.6100 -0.7900 0.0000 C 0 0 0 0 0 0 0.3700 -1.1000 0.0000 N 0 0 0 0 0 0 0.9800 -0.2700 0.0000 C 0 0 0 0 0 0 1.8200 -0.2700 0.0000 N 0 0 0 0 0 0 2.2900 0.5500 0.0000 C 0 0 0 0 0 0 1.8600 1.3000 0.0000 N 0 0 0 0 0 0 0.8000 1.3000 0.0000 N 0 0 0 0 0 0 3.3300 0.5500 0.0000 S 0 0 0 0 0 0 -1.5100 -1.3000 0.0000 C 0 0 0 0 0 0 -2.4000 -0.7900 0.0000 C 0 0 0 0 0 0 -2.4000 0.2500 0.0000 C 0 0 0 0 0 0 -1.5100 0.7600 0.0000 C 0 0 0 0 0 0 -3.3300 0.7800 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 2 0 2 3 2 0 2 14 1 0 3 4 1 0 3 11 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 10 2 0 8 9 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > (4650) S647543 > (4650) C9H5BrN4S > (4650) 281.135650634766 > (4650) > (4650) 59 > (4650) B > (4650) 3 > (4650) MyriaScreenII > (4650) http://myriascreen.com/ > (4650) c12c3c(ccc(c3)Br)[nH]c1nc([nH]n2)=S > (4650) 8-bromo-2H-1,2,4-triazino[5,6-b]indole-3-thione > (4650) 4 > (4650) 4 > (4650) 0 > (4650) -3.38486409187317 > (4650) 2.02679824829102 > (4650) 0 > (4650) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 2.4800 -6.8200 0.0000 C 0 0 0 0 0 0 3.2000 -6.1000 0.0000 C 0 0 0 0 0 0 2.9300 -5.1200 0.0000 C 0 0 0 0 0 0 1.9500 -4.8600 0.0000 C 0 0 0 0 0 0 1.2300 -5.5800 0.0000 C 0 0 0 0 0 0 1.5000 -6.5600 0.0000 C 0 0 0 0 0 0 1.6800 -3.8700 0.0000 C 0 0 0 0 0 0 2.4000 -3.1500 0.0000 C 0 0 0 0 0 0 3.3900 -3.4100 0.0000 C 0 0 0 0 0 0 3.6500 -4.3900 0.0000 C 0 0 0 0 0 0 2.1400 -2.2000 0.0000 C 0 0 0 0 0 0 3.1300 -1.9300 0.0000 C 0 0 0 0 0 0 1.2600 -1.6900 0.0000 C 0 0 0 0 0 0 4.1900 -6.3600 0.0000 C 0 0 0 0 0 0 4.4500 -7.3500 0.0000 C 0 0 0 0 0 0 3.7400 -8.0700 0.0000 C 0 0 0 0 0 0 2.7500 -7.8100 0.0000 C 0 0 0 0 0 0 2.5000 -8.7500 0.0000 C 0 0 0 0 0 0 3.1000 -9.4300 0.0000 O 0 0 0 0 0 0 4.1200 -9.4900 0.0000 C 0 0 0 0 0 0 1.7400 -9.4300 0.0000 O 0 0 0 0 0 0 1.7500 -8.0100 0.0000 C 0 0 0 0 0 0 3.7000 -5.6000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 17 1 0 2 3 1 0 2 14 1 0 2 23 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 1 0 11 13 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 22 1 0 18 19 1 0 18 21 2 0 19 20 1 0 M END > (4651) S648787 > (4651) C21H32O2 > (4651) 316.48388671875 > (4651) > (4651) 59 > (4651) C > (4651) 3 > (4651) MyriaScreenII > (4651) http://myriascreen.com/ > (4651) C1C2C(C3C(=C1)C=C(CC3)C(C)C)(CCCC2([C@@](OC)=O)C)C > (4651) methyl (1S,4aS)-1,4a-dimethyl-7-(methylethyl)-1,2,3,4,5,6,10,10a,4a,4b-decahyd rophenanthrenecarboxylate > (4651) 2 > (4651) 3 > (4651) 2 > (4651) -6.00295305252075 > (4651) 8.0735502243042 > (4651) 2 > (4651) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.5800 0.6000 0.0000 C 0 0 0 0 0 0 1.4300 1.1000 0.0000 C 0 0 0 0 0 0 1.4300 2.0800 0.0000 C 0 0 0 0 0 0 0.5800 2.5700 0.0000 C 0 0 0 0 0 0 -0.2700 2.0800 0.0000 C 0 0 0 0 0 0 -0.2700 1.1000 0.0000 C 0 0 0 0 0 0 2.2900 2.5700 0.0000 Cl 0 0 0 0 0 0 0.5700 -0.3800 0.0000 N 0 0 0 0 0 0 1.4200 -0.8700 0.0000 C 0 0 0 0 0 0 0.9300 -1.7200 0.0000 C 0 0 0 0 0 0 -0.3200 -1.7200 0.0000 C 0 0 0 0 0 0 -0.8100 -0.8600 0.0000 C 0 0 0 0 0 0 -1.7900 -0.8600 0.0000 C 0 0 0 0 0 0 -2.2900 -1.7200 0.0000 C 0 0 0 0 0 0 -1.8000 -2.5700 0.0000 C 0 0 0 0 0 0 -0.8100 -2.5700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 8 1 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (4652) S650838 > (4652) C13H13ClN2 > (4652) 232.71240234375 > (4652) > (4652) 59 > (4652) D > (4652) 3 > (4652) MyriaScreenII > (4652) http://myriascreen.com/ > (4652) c1(cc(ccc1)Cl)NCCc1ccccn1 > (4652) (3-chlorophenyl)(2-(2-pyridyl)ethyl)amine > (4652) 2 > (4652) 4 > (4652) 3 > (4652) -4.03924226760864 > (4652) 3.37406969070435 > (4652) 0 > (4652) 1 $$$$ 12131116032D http://www.chemnavigator.com 8 8 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.0900 0.0000 C 0 0 0 0 0 0 0.1600 0.0900 0.0000 S 0 0 0 0 0 0 0.4700 1.0500 0.0000 C 0 0 0 0 0 0 -0.3400 1.6300 0.0000 N 0 0 0 0 0 0 -1.1500 1.0500 0.0000 N 0 0 0 0 0 0 1.4200 1.3600 0.0000 S 0 0 0 0 0 0 -1.4200 -0.7200 0.0000 N 0 0 0 0 0 0 -1.0200 -1.6300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 7 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 7 8 1 0 M END > (4653) S655791 > (4653) C3H5N3S2 > (4653) 147.224914550781 > (4653) > (4653) 59 > (4653) E > (4653) 3 > (4653) MyriaScreenII > (4653) http://myriascreen.com/ > (4653) c1(sc(S)nn1)NC > (4653) 5-(methylamino)-1,3,4-thiadiazole-2-thiol > (4653) 3 > (4653) 4 > (4653) 1 > (4653) -2.34594798088074 > (4653) -0.286139011383057 > (4653) 0 > (4653) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.8500 -1.4500 0.0000 N 0 0 0 0 0 0 0.0900 -1.0100 0.0000 C 0 0 0 0 0 0 0.0900 -0.1500 0.0000 C 0 0 0 0 0 0 1.6500 -0.1500 0.0000 N 0 0 0 0 0 0 1.6500 -0.9900 0.0000 C 0 0 0 0 0 0 2.2000 -1.3000 0.0000 S 0 0 0 0 0 0 3.4300 -1.3000 0.0000 C 0 0 0 0 0 0 -0.6400 0.2800 0.0000 C 0 0 0 0 0 0 -1.3900 -0.1500 0.0000 C 0 0 0 0 0 0 -1.3900 -1.0100 0.0000 C 0 0 0 0 0 0 -0.6400 -1.4400 0.0000 C 0 0 0 0 0 0 -2.2000 0.3100 0.0000 S 0 0 0 0 0 0 -3.4300 0.3100 0.0000 O 0 0 0 0 0 0 -2.2000 -1.1900 0.0000 O 0 0 0 0 0 0 -2.2000 1.4500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 2 0 12 14 2 0 12 15 1 0 M END > (4654) S656054 > (4654) C8H8N2O3S2 > (4654) 244.295196533203 > (4654) > (4654) 59 > (4654) F > (4654) 3 > (4654) MyriaScreenII > (4654) http://myriascreen.com/ > (4654) [nH]1c2c(nc1SC)cc(cc2)S(=O)(=O)O > (4654) 2-methylthiobenzimidazole-5-sulfonic acid > (4654) 5 > (4654) 4 > (4654) 3 > (4654) -3.09407258033752 > (4654) 0.96083015203476 > (4654) 3 > (4654) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 15 0 0 0 0 0 0 0 0999 V2000 0.9700 -1.6400 0.0000 C 0 0 0 0 0 0 0.2300 -2.3900 0.0000 C 0 0 0 0 0 0 -0.4500 -3.2000 0.0000 C 0 0 0 0 0 0 0.3700 -3.8800 0.0000 C 0 0 0 0 0 0 -0.3100 -4.6900 0.0000 C 0 0 0 0 0 0 0.5100 -5.3700 0.0000 C 0 0 0 0 0 0 -0.1700 -6.1800 0.0000 C 0 0 0 0 0 0 0.6500 -6.8600 0.0000 C 0 0 0 0 0 0 -0.0300 -7.6700 0.0000 C 0 0 0 0 0 0 0.7800 -8.3400 0.0000 C 0 0 0 0 0 0 -1.0800 -7.7600 0.0000 C 0 0 0 0 0 0 -1.3600 -4.7900 0.0000 C 0 0 0 0 0 0 1.7300 -2.3900 0.0000 C 0 0 0 0 0 0 2.4100 -3.2000 0.0000 C 0 0 0 0 0 0 1.4200 -1.1900 0.0000 C 0 0 0 0 0 0 0.5200 -1.2000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 15 1 0 1 16 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 13 14 1 0 M END > (4655) S656399 > (4655) C15H32O > (4655) 228.418487548828 > (4655) > (4655) 59 > (4655) G > (4655) 3 > (4655) MyriaScreenII > (4655) http://myriascreen.com/ > (4655) C(C(CC)(C)O)CCC(CCCC(C)C)C > (4655) 3,7,11-trimethyldodecan-3-ol > (4655) 1 > (4655) 3 > (4655) 10 > (4655) -5.03256511688232 > (4655) 6.25128078460693 > (4655) 1 > (4655) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 2.2100 -2.3800 0.0000 Cl 0 0 0 0 0 0 1.8500 -1.7400 0.0000 C 0 0 0 0 0 0 0.8700 -1.7400 0.0000 C 0 0 0 0 0 0 0.3700 -0.9000 0.0000 C 0 0 0 0 0 0 0.8700 -0.0500 0.0000 C 0 0 0 0 0 0 0.2900 0.5300 0.0000 C 0 0 0 0 0 0 -0.5600 0.8300 0.0000 C 0 0 0 0 0 0 -0.5600 1.8100 0.0000 C 0 0 0 0 0 0 -1.4000 2.3000 0.0000 C 0 0 0 0 0 0 -2.2500 1.8100 0.0000 C 0 0 0 0 0 0 -2.2500 0.8300 0.0000 C 0 0 0 0 0 0 -1.4000 0.3500 0.0000 C 0 0 0 0 0 0 1.1600 1.8100 0.0000 C 0 0 0 0 0 0 2.1400 2.3800 0.0000 O 0 0 0 0 0 0 1.1600 1.0300 0.0000 N 0 0 0 0 0 0 -0.2600 -0.0200 0.0000 O 0 0 0 0 0 0 -0.2600 -1.4300 0.0000 C 0 0 0 0 0 0 1.8500 -0.0500 0.0000 C 0 0 0 0 0 0 2.3300 -0.9000 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 19 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 18 1 0 6 7 1 0 6 15 1 0 6 16 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 13 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 13 15 1 0 16 17 1 0 18 19 2 0 M END > (4656) S656704 > (4656) C15H12ClNO2 > (4656) 273.718505859375 > (4656) > (4656) 59 > (4656) H > (4656) 3 > (4656) MyriaScreenII > (4656) http://myriascreen.com/ > (4656) Clc1ccc(C2(c3c(cccc3)C(=O)N2)OC)cc1 > (4656) 3-(4-chlorophenyl)-3-methoxyisoindolin-1-one > (4656) 3 > (4656) 4 > (4656) 1 > (4656) -4.15452098846436 > (4656) 3.41334986686707 > (4656) 2 > (4656) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.2800 2.2500 0.0000 C 0 0 0 0 0 0 -0.7000 2.3600 0.0000 N 0 0 0 0 0 0 -1.3600 1.6400 0.0000 C 0 0 0 0 0 0 -1.0600 0.7000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.0300 0.0000 C 0 0 0 0 0 0 -2.6900 0.1900 0.0000 C 0 0 0 0 0 0 -2.9900 1.1300 0.0000 C 0 0 0 0 0 0 -2.3200 1.8600 0.0000 C 0 0 0 0 0 0 -0.8900 3.3300 0.0000 C 0 0 0 0 0 0 -0.0300 3.8100 0.0000 C 0 0 0 0 0 0 0.7000 3.1400 0.0000 C 0 0 0 0 0 0 1.6400 3.4300 0.0000 C 0 0 0 0 0 0 1.8500 4.4000 0.0000 C 0 0 0 0 0 0 1.1200 5.0700 0.0000 C 0 0 0 0 0 0 0.1800 4.7700 0.0000 C 0 0 0 0 0 0 -1.7800 3.7900 0.0000 O 0 0 0 0 0 0 0.3200 1.1700 0.0000 C 0 0 0 0 0 0 1.0500 0.5000 0.0000 C 0 0 0 0 0 0 1.2700 1.4600 0.0000 C 0 0 0 0 0 0 -0.3800 0.4700 0.0000 C 0 0 0 0 0 0 1.4600 2.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 17 1 0 1 21 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 9 16 2 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 18 1 0 17 19 1 0 17 20 1 0 M END > (4657) S656909 > (4657) C18H25NO2 > (4657) 287.402038574219 > (4657) > (4657) 59 > (4657) A > (4657) 4 > (4657) MyriaScreenII > (4657) http://myriascreen.com/ > (4657) N1(C(C2C(C1=O)CCCC2)(C(C)(C)C)O)c1ccccc1 > (4657) 9-(tert-butyl)-9-hydroxy-8-phenyl-8-azabicyclo[4.3.0]nonan-7-one > (4657) 3 > (4657) 3 > (4657) 1 > (4657) -5.1666259765625 > (4657) 6.19836378097534 > (4657) 2 > (4657) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.4200 -0.8000 0.0000 C 0 0 0 0 0 0 0.4200 0.1800 0.0000 C 0 0 0 0 0 0 -0.4300 0.6800 0.0000 C 0 0 0 0 0 0 -0.4300 1.6700 0.0000 C 0 0 0 0 0 0 0.4200 2.1600 0.0000 C 0 0 0 0 0 0 0.4200 3.1400 0.0000 C 0 0 0 0 0 0 -0.4400 3.6400 0.0000 C 0 0 0 0 0 0 -1.2800 3.1400 0.0000 C 0 0 0 0 0 0 -1.2800 2.1600 0.0000 C 0 0 0 0 0 0 -1.2800 0.1800 0.0000 N 0 0 0 0 0 0 -1.2800 -0.8000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2900 0.0000 C 0 0 0 0 0 0 -0.4300 -2.6600 0.0000 C 0 0 0 0 0 0 -1.4200 -2.6600 0.0000 C 0 0 0 0 0 0 -0.4300 -3.6400 0.0000 C 0 0 0 0 0 0 0.5500 -2.6600 0.0000 C 0 0 0 0 0 0 -2.1300 -1.2900 0.0000 O 0 0 0 0 0 0 1.2700 0.6800 0.0000 C 0 0 0 0 0 0 2.1300 0.1800 0.0000 C 0 0 0 0 0 0 2.1300 -0.8000 0.0000 C 0 0 0 0 0 0 1.2700 -1.2900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (4658) S657107 > (4658) C19H21NO > (4658) 279.381866455078 > (4658) > (4658) 59 > (4658) B > (4658) 4 > (4658) MyriaScreenII > (4658) http://myriascreen.com/ > (4658) c12c(C(c3ccccc3)NC(C1C(C)(C)C)=O)cccc2 > (4658) 4-(tert-butyl)-1-phenyl-1,2,4-trihydroisoquinolin-3-one > (4658) 2 > (4658) 3 > (4658) 0 > (4658) -5.20481491088867 > (4658) 6.31934309005737 > (4658) 1 > (4658) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.1300 0.5000 0.0000 N 0 0 0 0 0 0 0.1300 1.5000 0.0000 C 0 0 0 0 0 0 1.0000 2.0000 0.0000 N 0 0 0 0 0 0 1.8700 1.5000 0.0000 C 0 0 0 0 0 0 1.8700 0.5000 0.0000 N 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 2.7300 2.0000 0.0000 S 0 0 0 0 0 0 -0.7300 0.0000 0.0000 C 0 0 0 0 0 0 -0.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7400 -2.0000 0.0000 O 0 0 0 0 0 0 -2.7300 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 8 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (4659) S658162 > (4659) C7H15N3OS > (4659) 189.281723022461 > (4659) > (4659) 59 > (4659) C > (4659) 4 > (4659) MyriaScreenII > (4659) http://myriascreen.com/ > (4659) N1(CNC(NC1)=S)CCCOC > (4659) 5-(3-methoxypropyl)-1,3,5-triazaperhydroine-2-thione > (4659) 4 > (4659) 4 > (4659) 3 > (4659) -2.61658978462219 > (4659) -0.225169599056244 > (4659) 1 > (4659) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 0.4700 0.5000 0.0000 N 0 0 0 0 0 0 -0.4000 0.0000 0.0000 C 0 0 0 0 0 0 -0.4000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.4000 -1.0000 0.0000 N 0 0 0 0 0 0 -1.4000 -2.0000 0.0000 C 0 0 0 0 0 0 -2.4000 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1100 -0.2900 0.0000 C 0 0 0 0 0 0 -3.0700 -0.5500 0.0000 C 0 0 0 0 0 0 0.4700 1.5000 0.0000 C 0 0 0 0 0 0 1.3300 2.0000 0.0000 N 0 0 0 0 0 0 2.2000 1.5000 0.0000 C 0 0 0 0 0 0 2.2000 0.5000 0.0000 N 0 0 0 0 0 0 1.3300 0.0000 0.0000 C 0 0 0 0 0 0 3.0700 2.0000 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 13 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 2 0 12 13 1 0 M END > (4660) S658189 > (4660) C9H20N4S > (4660) 216.35075378418 > (4660) > (4660) 59 > (4660) D > (4660) 4 > (4660) MyriaScreenII > (4660) http://myriascreen.com/ > (4660) N1(CCN(CC)CC)CNC(NC1)=S > (4660) 5-[2-(diethylamino)ethyl]-1,3,5-triazaperhydroine-2-thione > (4660) 4 > (4660) 4 > (4660) 3 > (4660) -3.00452065467834 > (4660) 0.411490082740784 > (4660) 0 > (4660) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2600 0.0000 C 0 0 0 0 0 0 -0.5800 0.5500 0.0000 C 0 0 0 0 0 0 -0.2700 1.5100 0.0000 C 0 0 0 0 0 0 -1.0900 2.0900 0.0000 C 0 0 0 0 0 0 -1.8900 1.5100 0.0000 C 0 0 0 0 0 0 -1.5800 0.5500 0.0000 C 0 0 0 0 0 0 -0.1600 -1.2500 0.0000 C 0 0 0 0 0 0 -1.1400 -1.1000 0.0000 O 0 0 0 0 0 0 -1.2900 -2.0900 0.0000 C 0 0 0 0 0 0 -2.2800 -1.9400 0.0000 C 0 0 0 0 0 0 0.4300 -2.0600 0.0000 O 0 0 0 0 0 0 0.9900 -0.4100 0.0000 C 0 0 0 0 0 0 1.1400 0.5700 0.0000 O 0 0 0 0 0 0 2.1300 0.4200 0.0000 C 0 0 0 0 0 0 2.2800 1.4100 0.0000 C 0 0 0 0 0 0 1.5800 -1.2200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 12 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 1 0 M END > (4661) S661368 > (4661) C12H18O4 > (4661) 226.272521972656 > (4661) > (4661) 59 > (4661) E > (4661) 4 > (4661) MyriaScreenII > (4661) http://myriascreen.com/ > (4661) C(=C1\CCCC1)(/C(OCC)=O)C(OCC)=O > (4661) diethyl 2-cyclopentylidenepropane-1,3-dioate > (4661) 4 > (4661) 4 > (4661) 6 > (4661) -3.92464280128479 > (4661) 3.14712333679199 > (4661) 4 > (4661) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.4100 0.2200 0.0000 C 0 0 0 0 0 0 1.2800 0.7200 0.0000 C 0 0 0 0 0 0 2.1500 0.2100 0.0000 C 0 0 0 0 0 0 2.1500 -0.7800 0.0000 C 0 0 0 0 0 0 1.2800 -1.2900 0.0000 C 0 0 0 0 0 0 0.4100 -0.7800 0.0000 C 0 0 0 0 0 0 2.9800 -1.2600 0.0000 C 0 0 0 0 0 0 3.9500 -1.0000 0.0000 O 0 0 0 0 0 0 3.2400 -2.2300 0.0000 O 0 0 0 0 0 0 2.9800 0.6900 0.0000 C 0 0 0 0 0 0 3.2400 1.6600 0.0000 O 0 0 0 0 0 0 3.9500 0.4300 0.0000 O 0 0 0 0 0 0 1.2800 1.7200 0.0000 C 0 0 0 0 0 0 0.4100 2.2100 0.0000 C 0 0 0 0 0 0 -0.4600 1.7200 0.0000 C 0 0 0 0 0 0 -0.4600 0.7200 0.0000 C 0 0 0 0 0 0 -1.3200 0.2200 0.0000 C 0 0 0 0 0 0 -2.1900 0.7200 0.0000 C 0 0 0 0 0 0 -2.1900 1.7200 0.0000 C 0 0 0 0 0 0 -1.3200 2.2200 0.0000 C 0 0 0 0 0 0 -3.0800 2.2300 0.0000 O 0 0 0 0 0 0 -3.9500 1.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 7 9 2 0 10 11 1 0 10 12 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 M END > (4662) S661511 > (4662) C17H18O5 > (4662) 302.326934814453 > (4662) > (4662) 59 > (4662) F > (4662) 4 > (4662) MyriaScreenII > (4662) http://myriascreen.com/ > (4662) C1=2C(C(C(CC2)C(O)=O)C(O)=O)CCc2c1ccc(c2)OC > (4662) 7-methoxy-1,2,3,9,10,10a-hexahydrophenanthrene-1,2-dicarboxylic acid > (4662) 5 > (4662) 4 > (4662) 5 > (4662) -4.13571691513062 > (4662) 3.66295099258423 > (4662) 5 > (4662) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -0.4000 -1.2200 0.0000 N 0 0 0 0 0 0 0.5000 -0.7200 0.0000 C 0 0 0 0 0 0 0.5000 0.0400 0.0000 N 0 0 0 0 0 0 -1.3000 0.0400 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7200 0.0000 C 0 0 0 0 0 0 -2.3200 -0.7200 0.0000 C 0 0 0 0 0 0 -1.8100 -1.6100 0.0000 C 0 0 0 0 0 0 1.3000 0.8400 0.0000 C 0 0 0 0 0 0 2.3200 0.8400 0.0000 C 0 0 0 0 0 0 1.3000 1.8600 0.0000 C 0 0 0 0 0 0 1.1600 -1.0900 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 5 7 1 0 8 9 1 0 8 10 1 0 M END > (4663) S661813 > (4663) C8H16N2S > (4663) 172.294525146484 > (4663) > (4663) 59 > (4663) G > (4663) 4 > (4663) MyriaScreenII > (4663) http://myriascreen.com/ > (4663) N1C(N(CC1(C)C)C(C)C)=S > (4663) 4,4-dimethyl-1-(methylethyl)imidazolidine-2-thione > (4663) 2 > (4663) 4 > (4663) 1 > (4663) -3.39622378349304 > (4663) 2.21206164360046 > (4663) 0 > (4663) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -1.8700 -1.1700 0.0000 Cl 0 0 0 0 0 0 -2.2500 -0.5300 0.0000 C 0 0 0 0 0 0 -1.7400 0.3200 0.0000 C 0 0 0 0 0 0 -0.9200 0.3200 0.0000 C 0 0 0 0 0 0 -0.9200 1.1400 0.0000 O 0 0 0 0 0 0 0.1000 -0.0800 0.0000 N 0 0 0 0 0 0 1.5300 0.7300 0.0000 C 0 0 0 0 0 0 2.6900 0.3200 0.0000 C 0 0 0 0 0 0 2.6900 1.1400 0.0000 O 0 0 0 0 0 0 3.6800 0.3200 0.0000 O 0 0 0 0 0 0 -2.2500 1.1700 0.0000 C 0 0 0 0 0 0 -3.2000 1.1700 0.0000 C 0 0 0 0 0 0 -3.6800 0.3200 0.0000 C 0 0 0 0 0 0 -3.2000 -0.5300 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 14 2 0 3 4 1 0 3 11 2 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 2 0 13 14 1 0 M END > (4664) S676950 > (4664) C9H8ClNO3 > (4664) 213.620162963867 > (4664) > (4664) 59 > (4664) H > (4664) 4 > (4664) MyriaScreenII > (4664) http://myriascreen.com/ > (4664) Clc1c(C(=O)NCC(=O)O)cccc1 > (4664) 2-[(2-chlorophenyl)carbonylamino]acetic acid > (4664) 4 > (4664) 4 > (4664) 4 > (4664) -2.96840977668762 > (4664) 1.26883363723755 > (4664) 3 > (4664) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -2.1200 0.0000 0.0000 C 0 0 0 0 0 0 -2.1200 0.7400 0.0000 O 0 0 0 0 0 0 -2.8100 0.0000 0.0000 C 0 0 0 0 0 0 -3.2700 -0.7700 0.0000 C 0 0 0 0 0 0 -4.1700 -0.7700 0.0000 C 0 0 0 0 0 0 -4.6300 0.0000 0.0000 C 0 0 0 0 0 0 -4.1700 0.7700 0.0000 C 0 0 0 0 0 0 -3.2700 0.7700 0.0000 C 0 0 0 0 0 0 -1.2600 -0.3700 0.0000 N 0 0 0 0 0 0 0.0500 0.3700 0.0000 C 0 0 0 0 0 0 1.1600 0.0000 0.0000 C 0 0 0 0 0 0 1.1600 0.7400 0.0000 O 0 0 0 0 0 0 2.0300 -0.3700 0.0000 O 0 0 0 0 0 0 3.3300 0.3700 0.0000 C 0 0 0 0 0 0 4.6300 0.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 9 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 M END > (4665) S677612 > (4665) C11H13NO3 > (4665) 207.229156494141 > (4665) > (4665) 59 > (4665) A > (4665) 5 > (4665) MyriaScreenII > (4665) http://myriascreen.com/ > (4665) C(=O)(c1ccccc1)NCC(=O)OCC > (4665) ethyl 2-(phenylcarbonylamino)acetate > (4665) 4 > (4665) 4 > (4665) 4 > (4665) -3.29093503952026 > (4665) 1.50892400741577 > (4665) 3 > (4665) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.7000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8200 0.5100 0.0000 C 0 0 0 0 0 0 0.0700 0.0000 0.0000 C 0 0 0 0 0 0 0.0700 -1.0200 0.0000 C 0 0 0 0 0 0 -0.8200 -1.5400 0.0000 C 0 0 0 0 0 0 -1.7000 -1.0200 0.0000 C 0 0 0 0 0 0 0.9600 0.5100 0.0000 C 0 0 0 0 0 0 0.9600 1.5400 0.0000 O 0 0 0 0 0 0 1.9800 1.5400 0.0000 C 0 0 0 0 0 0 2.6300 0.4200 0.0000 C 0 0 0 0 0 0 2.1200 -0.4800 0.0000 C 0 0 0 0 0 0 2.6300 -1.3600 0.0000 C 0 0 0 0 0 0 3.6600 -1.3600 0.0000 C 0 0 0 0 0 0 4.1700 -0.4800 0.0000 C 0 0 0 0 0 0 3.6600 0.4200 0.0000 C 0 0 0 0 0 0 -2.5900 0.5100 0.0000 C 0 0 0 0 0 0 -3.5800 0.2500 0.0000 C 0 0 0 0 0 0 -3.3100 -0.7400 0.0000 C 0 0 0 0 0 0 -4.1700 0.0800 0.0000 C 0 0 0 0 0 0 -3.7400 0.8400 0.0000 C 0 0 0 0 0 0 -2.8600 1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 16 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 16 21 1 0 17 18 1 0 17 19 1 0 17 20 1 0 M END > (4666) S677949 > (4666) C19H24O2 > (4666) 284.398345947266 > (4666) > (4666) 59 > (4666) B > (4666) 5 > (4666) MyriaScreenII > (4666) http://myriascreen.com/ > (4666) c1(cc(ccc1)COCc1ccccc1)C(C(C)(C)C)O > (4666) 2,2-dimethyl-1-{3-[(phenylmethoxy)methyl]phenyl}propan-1-ol > (4666) 2 > (4666) 4 > (4666) 5 > (4666) -4.90329265594482 > (4666) 5.07251501083374 > (4666) 2 > (4666) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.0800 -0.2300 0.0000 C 0 0 0 0 0 0 -0.2100 -0.7400 0.0000 C 0 0 0 0 0 0 0.6700 -0.2300 0.0000 S 0 0 0 0 0 0 0.9800 0.6500 0.0000 C 0 0 0 0 0 0 0.5600 1.3800 0.0000 C 0 0 0 0 0 0 -0.6500 1.3800 0.0000 C 0 0 0 0 0 0 -1.3300 0.6900 0.0000 N 0 0 0 0 0 0 -1.1500 2.2500 0.0000 O 0 0 0 0 0 0 1.9500 0.9100 0.0000 C 0 0 0 0 0 0 -0.2100 -1.7400 0.0000 C 0 0 0 0 0 0 -1.0800 -2.2500 0.0000 C 0 0 0 0 0 0 -1.9500 -1.7400 0.0000 C 0 0 0 0 0 0 -1.9500 -0.7400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 2 0 10 11 2 0 11 12 1 0 12 13 2 0 M END > (4667) S681644 > (4667) C10H11NOS > (4667) 193.269485473633 > (4667) > (4667) 59 > (4667) C > (4667) 5 > (4667) MyriaScreenII > (4667) http://myriascreen.com/ > (4667) c12c(SC(C)CC(N1)=O)cccc2 > (4667) 2-methyl-2H,3H,5H-benzo[b]1,4-thiazepin-4-one > (4667) 2 > (4667) 4 > (4667) 0 > (4667) -3.53832125663757 > (4667) 2.62492775917053 > (4667) 1 > (4667) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.0500 -0.3000 0.0000 C 0 0 0 0 0 0 -0.9300 0.2000 0.0000 C 0 0 0 0 0 0 -1.0200 1.0900 0.0000 C 0 0 0 0 0 0 -0.5000 1.8300 0.0000 N 0 0 0 0 0 0 0.4800 1.8200 0.0000 C 0 0 0 0 0 0 1.1400 1.0900 0.0000 C 0 0 0 0 0 0 0.9900 0.1400 0.0000 S 0 0 0 0 0 0 2.0100 0.1400 0.0000 O 0 0 0 0 0 0 1.2500 -0.8400 0.0000 O 0 0 0 0 0 0 -2.0100 1.3500 0.0000 O 0 0 0 0 0 0 -1.8100 -0.3000 0.0000 C 0 0 0 0 0 0 -1.8100 -1.3200 0.0000 C 0 0 0 0 0 0 -0.9300 -1.8300 0.0000 C 0 0 0 0 0 0 -0.0500 -1.3200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 11 12 2 0 12 13 1 0 13 14 2 0 M END > (4668) S683469 > (4668) C9H9NO3S > (4668) 211.241394042969 > (4668) > (4668) 59 > (4668) D > (4668) 5 > (4668) MyriaScreenII > (4668) http://myriascreen.com/ > (4668) c12c(C(NCCS1(=O)=O)=O)cccc2 > (4668) 2H,3H,4H-benzo[f]1,4-thiazepine-1,1,5-trione > (4668) 4 > (4668) 4 > (4668) 0 > (4668) -2.99107432365417 > (4668) 0.640680313110352 > (4668) 3 > (4668) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.1300 0.0000 C 0 0 0 0 0 0 0.1600 -0.6800 0.0000 C 0 0 0 0 0 0 1.1500 -0.8400 0.0000 C 0 0 0 0 0 0 1.7400 -1.6400 0.0000 O 0 0 0 0 0 0 1.3000 0.1500 0.0000 O 0 0 0 0 0 0 0.0100 -1.6700 0.0000 N 0 0 0 0 0 0 -0.1200 1.0900 0.0000 C 0 0 0 0 0 0 -0.9300 1.6700 0.0000 C 0 0 0 0 0 0 -1.7400 1.0900 0.0000 C 0 0 0 0 0 0 -1.4300 0.1300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 10 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 5 2 0 7 8 1 0 8 9 2 0 9 10 1 0 M END > (4669) S698334 > (4669) C6H7NO3 > (4669) 141.126525878906 > (4669) > (4669) 59 > (4669) E > (4669) 5 > (4669) MyriaScreenII > (4669) http://myriascreen.com/ > (4669) c1(C(C(O)=O)N)ccco1 > (4669) 2-amino-2-(2-furyl)acetic acid > (4669) 4 > (4669) 4 > (4669) 3 > (4669) -2.10972380638123 > (4669) -0.466496407985687 > (4669) 3 > (4669) 3 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 -0.8600 2.5000 0.0000 O 0 0 0 0 0 0 0.8600 2.5000 0.0000 O 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8600 -2.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 10 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 10 12 2 0 M END > (4670) S702714 > (4670) C8H13NO3 > (4670) 171.196166992188 > (4670) > (4670) 59 > (4670) F > (4670) 5 > (4670) MyriaScreenII > (4670) http://myriascreen.com/ > (4670) C1CN(CCC1C(=O)O)C(C)=O > (4670) 1-acetylpiperidine-4-carboxylic acid > (4670) 4 > (4670) 4 > (4670) 2 > (4670) -2.55770397186279 > (4670) -9.26808342337608E-02 > (4670) 3 > (4670) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.9700 1.0100 0.0000 C 0 0 0 0 0 0 0.2000 2.3400 0.0000 C 0 0 0 0 0 0 0.5000 3.2600 0.0000 C 0 0 0 0 0 0 -0.2800 3.8400 0.0000 O 0 0 0 0 0 0 -1.0700 3.2600 0.0000 C 0 0 0 0 0 0 -0.7700 2.3400 0.0000 C 0 0 0 0 0 0 1.4500 3.5100 0.0000 O 0 0 0 0 0 0 0.1200 0.5200 0.0000 C 0 0 0 0 0 0 0.1200 -0.4600 0.0000 C 0 0 0 0 0 0 0.9700 -0.9400 0.0000 N 0 0 0 0 0 0 1.8100 -0.4600 0.0000 C 0 0 0 0 0 0 1.8100 0.5200 0.0000 C 0 0 0 0 0 0 0.7100 -1.8900 0.0000 C 0 0 0 0 0 0 -0.1300 -2.3700 0.0000 C 0 0 0 0 0 0 -0.9700 -1.8900 0.0000 C 0 0 0 0 0 0 -1.8100 -2.3700 0.0000 C 0 0 0 0 0 0 -1.8100 -3.3500 0.0000 C 0 0 0 0 0 0 -0.9700 -3.8400 0.0000 C 0 0 0 0 0 0 -0.1300 -3.3500 0.0000 C 0 0 0 0 0 0 1.6600 1.6900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 12 1 0 1 20 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (4671) S703257 > (4671) C16H21NO3 > (4671) 275.347686767578 > (4671) > (4671) 59 > (4671) G > (4671) 5 > (4671) MyriaScreenII > (4671) http://myriascreen.com/ > (4671) C1(C2C(OCC2)=O)(CCN(CC1)Cc1ccccc1)O > (4671) 3-[4-hydroxy-1-benzyl-4-piperidyl]-3,4,5-trihydrofuran-2-one > (4671) 4 > (4671) 4 > (4671) 2 > (4671) -3.98340845108032 > (4671) 2.59134340286255 > (4671) 3 > (4671) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.3600 0.7500 0.0000 N 0 0 0 0 0 0 -0.3600 -0.0300 0.0000 C 0 0 0 0 0 0 0.3300 -0.4200 0.0000 N 0 0 0 0 0 0 1.0000 -0.0300 0.0000 C 0 0 0 0 0 0 1.0000 0.7500 0.0000 N 0 0 0 0 0 0 0.3300 1.1400 0.0000 C 0 0 0 0 0 0 1.7200 1.1700 0.0000 C 0 0 0 0 0 0 2.8900 0.8300 0.0000 C 0 0 0 0 0 0 4.0600 1.1700 0.0000 N 0 0 0 0 0 0 0.3300 -1.0800 0.0000 C 0 0 0 0 0 0 1.5000 -1.4200 0.0000 C 0 0 0 0 0 0 2.6700 -1.0800 0.0000 N 0 0 0 0 0 0 -1.7200 1.4200 0.0000 C 0 0 0 0 0 0 -2.8900 1.0800 0.0000 C 0 0 0 0 0 0 -4.0600 1.4200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 13 1 0 2 3 1 0 3 4 1 0 3 10 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 3 0 10 11 1 0 11 12 3 0 13 14 1 0 14 15 3 0 M END > (4672) S705004 > (4672) C9H12N6 > (4672) 204.234725952148 > (4672) > (4672) 59 > (4672) H > (4672) 5 > (4672) MyriaScreenII > (4672) http://myriascreen.com/ > (4672) N1(CN(CN(C1)CC#N)CC#N)CC#N > (4672) 2-[3,5-bis(cyanomethyl)-1,3,5-triazaperhydroinyl]ethanenitrile > (4672) 6 > (4672) 4 > (4672) 0 > (4672) -1.84697937965393 > (4672) -3.61098408699036 > (4672) 0 > (4672) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 17 0 0 0 0 0 0 0 0999 V2000 -0.0500 -1.0800 0.0000 N 0 0 0 0 0 0 0.2900 -0.1500 0.0000 C 0 0 0 0 0 0 0.2900 0.8500 0.0000 C 0 0 0 0 0 0 -0.3900 1.6900 0.0000 C 0 0 0 0 0 0 -1.3500 1.4300 0.0000 N 0 0 0 0 0 0 -2.0600 2.1400 0.0000 C 0 0 0 0 0 0 -3.0100 1.8800 0.0000 C 0 0 0 0 0 0 -3.2700 0.9200 0.0000 O 0 0 0 0 0 0 -2.5700 0.2100 0.0000 C 0 0 0 0 0 0 -1.6100 0.4700 0.0000 C 0 0 0 0 0 0 1.2800 0.8500 0.0000 O 0 0 0 0 0 0 -1.0300 -1.2600 0.0000 C 0 0 0 0 0 0 -1.3600 -2.1900 0.0000 C 0 0 0 0 0 0 -0.7200 -2.9600 0.0000 O 0 0 0 0 0 0 0.2500 -2.7800 0.0000 C 0 0 0 0 0 0 0.6000 -1.8400 0.0000 C 0 0 0 0 0 0 2.2800 0.2500 0.0000 Cl 0 0 0 0 0 0 3.6700 0.2500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 16 1 0 2 3 1 0 3 4 1 0 3 11 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (4673) S70603 > (4673) C11H24Cl2N2O3 > (4673) 303.228637695313 > (4673) > (4673) 59 > (4673) A > (4673) 6 > (4673) MyriaScreenII > (4673) http://myriascreen.com/ > (4673) N1(CC(CN2CCOCC2)O)CCOCC1.Cl.Cl > (4673) 1,3-dimorpholin-4-ylpropan-2-ol, chloride, chloride > (4673) 5 > (4673) 4 > (4673) 3 > (4673) -3.20711541175842 > (4673) -0.149106025695801 > (4673) 3 > (4673) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.3900 0.3500 0.0000 N 0 0 0 0 0 0 0.2000 -0.4600 0.0000 C 0 0 0 0 0 0 1.2000 -0.3600 0.0000 C 0 0 0 0 0 0 1.7900 -1.1600 0.0000 C 0 0 0 0 0 0 1.3800 -2.0700 0.0000 C 0 0 0 0 0 0 0.3900 -2.1800 0.0000 C 0 0 0 0 0 0 -0.2000 -1.3700 0.0000 C 0 0 0 0 0 0 1.9700 -2.8800 0.0000 F 0 0 0 0 0 0 -1.3800 0.3500 0.0000 C 0 0 0 0 0 0 -1.7000 1.3000 0.0000 C 0 0 0 0 0 0 -0.8800 1.8800 0.0000 C 0 0 0 0 0 0 -0.0700 1.3000 0.0000 N 0 0 0 0 0 0 -0.8800 2.8800 0.0000 C 0 0 0 0 0 0 -1.9700 -0.4600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 12 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > (4674) S707201 > (4674) C10H9FN2O > (4674) 192.192749023438 > (4674) > (4674) 59 > (4674) B > (4674) 6 > (4674) MyriaScreenII > (4674) http://myriascreen.com/ > (4674) n1(c2ccc(cc2)F)c(cc(n1)C)O > (4674) 1-(4-fluorophenyl)-3-methylpyrazol-5-ol > (4674) 3 > (4674) 4 > (4674) 1 > (4674) -3.47612309455872 > (4674) 2.640456199646 > (4674) 1 > (4674) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -3.5600 -1.2500 0.0000 O 0 0 0 0 0 0 -2.7700 -0.8000 0.0000 C 0 0 0 0 0 0 -1.8700 -1.3200 0.0000 N 0 0 0 0 0 0 -0.9700 -0.8000 0.0000 C 0 0 0 0 0 0 0.0800 -1.4100 0.0000 N 0 0 0 0 0 0 1.0400 -0.8500 0.0000 C 0 0 0 0 0 0 1.0400 -0.0300 0.0000 N 0 0 0 0 0 0 -0.1800 0.6800 0.0000 N 0 0 0 0 0 0 -0.9700 0.2300 0.0000 C 0 0 0 0 0 0 -1.8700 0.7400 0.0000 C 0 0 0 0 0 0 -1.8300 1.7900 0.0000 O 0 0 0 0 0 0 -2.7700 0.2300 0.0000 N 0 0 0 0 0 0 1.7500 -1.2700 0.0000 S 0 0 0 0 0 0 2.6500 -0.7500 0.0000 C 0 0 0 0 0 0 3.5600 -1.2700 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 6 13 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 13 14 1 0 14 15 1 0 M END > (4675) S70816 > (4675) C7H7N5O2S > (4675) 225.231079101563 > (4675) > (4675) 59 > (4675) C > (4675) 6 > (4675) MyriaScreenII > (4675) http://myriascreen.com/ > (4675) O=c1[nH]c2nc(nnc2c(=O)[nH]1)SCC > (4675) 3-ethylthio-5,7-dihydropyrimidino[4,5-e]1,2,4-triazine-6,8-dione > (4675) 7 > (4675) 4 > (4675) 2 > (4675) -1.8381724357605 > (4675) -3.05696749687195 > (4675) 2 > (4675) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 1 0 0 0 0 0999 V2000 -1.5800 -0.7400 0.0000 C 0 0 0 0 0 0 -1.5800 -1.5600 0.0000 O 0 0 0 0 0 0 -1.8400 -0.3000 0.0000 C 0 0 2 0 0 0 -2.4100 0.0100 0.0000 H 0 0 0 0 0 0 -1.3200 0.6300 0.0000 C 0 0 2 0 0 0 -1.9500 0.7900 0.0000 H 0 0 0 0 0 0 -0.5400 0.6300 0.0000 C 0 0 0 0 0 0 -0.5400 1.5600 0.0000 O 0 0 0 0 0 0 0.5400 0.1900 0.0000 N 0 0 0 0 0 0 1.3200 0.6300 0.0000 C 0 0 0 0 0 0 1.8400 1.5600 0.0000 C 0 0 0 0 0 0 2.8800 1.5600 0.0000 C 0 0 0 0 0 0 3.4300 0.6300 0.0000 C 0 0 0 0 0 0 2.8800 -0.3000 0.0000 C 0 0 0 0 0 0 1.8400 -0.3000 0.0000 C 0 0 0 0 0 0 -1.8400 1.5600 0.0000 C 0 0 0 0 0 0 -2.9100 1.5600 0.0000 C 0 0 0 0 0 0 -3.4300 0.6300 0.0000 C 0 0 0 0 0 0 -2.9100 -0.3000 0.0000 C 0 0 0 0 0 0 -0.4600 -0.7400 0.0000 O 0 0 0 0 0 0 1 2 2 0 3 1 1 0 1 20 1 0 3 4 1 6 3 5 1 0 3 19 1 0 5 6 1 6 5 7 1 0 5 16 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (4676) S719110 > (4676) C14H23NO3 > (4676) 253.341552734375 > (4676) > (4676) 59 > (4676) D > (4676) 6 > (4676) MyriaScreenII > (4676) http://myriascreen.com/ > (4676) C(=O)([C@@H]1[C@H](C(=O)NC2CCCCC2)CCCC1)O > (4676) (1S,2R)-2-(N-cyclohexylcarbamoyl)cyclohexanecarboxylic acid > (4676) 4 > (4676) 4 > (4676) 2 > (4676) -4.16100072860718 > (4676) 4.13752460479736 > (4676) 3 > (4676) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.2900 -1.3100 0.0000 S 0 0 0 0 0 0 -0.5000 -0.8500 0.0000 C 0 0 0 0 0 0 -0.5000 -0.0600 0.0000 C 0 0 0 0 0 0 1.1500 -0.0600 0.0000 N 0 0 0 0 0 0 1.9500 0.5100 0.0000 C 0 0 0 0 0 0 2.7600 0.2400 0.0000 C 0 0 0 0 0 0 3.4000 0.8000 0.0000 N 0 0 0 0 0 0 3.2400 1.6400 0.0000 C 0 0 0 0 0 0 2.4200 1.9100 0.0000 N 0 0 0 0 0 0 1.7800 1.3500 0.0000 C 0 0 0 0 0 0 1.3100 1.5100 0.0000 N 0 0 0 0 0 0 3.7700 2.1100 0.0000 C 0 0 0 0 0 0 1.1500 -0.8200 0.0000 C 0 0 0 0 0 0 1.7300 -1.1500 0.0000 O 0 0 0 0 0 0 -1.4700 0.9200 0.0000 C 0 0 0 0 0 0 -1.4500 0.1000 0.0000 C 0 0 0 0 0 0 -2.7500 -0.4600 0.0000 C 0 0 0 0 0 0 -4.0500 0.1000 0.0000 O 0 0 0 0 0 0 -1.4400 -1.7900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 1 0 2 16 1 0 2 19 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 1 0 13 14 2 0 16 17 1 0 17 18 1 0 M END > (4677) S720496 > (4677) C12H18N4O2S > (4677) 282.366668701172 > (4677) > (4677) 59 > (4677) E > (4677) 6 > (4677) MyriaScreenII > (4677) http://myriascreen.com/ > (4677) S1C(C(N(c2cnc(nc2N)C)C1=O)C)(CCO)C > (4677) 3-(4-amino-2-methylpyrimidin-5-yl)-5-(2-hydroxyethyl)-4,5-dimethyl-1,3-thiazol idin-2-one > (4677) 6 > (4677) 4 > (4677) 3 > (4677) -3.27925539016724 > (4677) 0.57927668094635 > (4677) 2 > (4677) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -1.5900 1.5100 0.0000 C 0 0 0 0 0 0 -1.0900 0.6400 0.0000 C 0 0 0 0 0 0 -0.1000 0.6400 0.0000 N 0 0 0 0 0 0 -0.1000 -0.3500 0.0000 C 0 0 0 0 0 0 0.9000 -0.3500 0.0000 C 0 0 0 0 0 0 0.9000 -1.3500 0.0000 C 0 0 0 0 0 0 1.9000 -1.3500 0.0000 C 0 0 0 0 0 0 1.9000 -2.3500 0.0000 C 0 0 0 0 0 0 1.2000 -3.0600 0.0000 O 0 0 0 0 0 0 2.9000 -2.3500 0.0000 O 0 0 0 0 0 0 -0.8100 -1.0600 0.0000 O 0 0 0 0 0 0 -1.2800 2.4600 0.0000 C 0 0 0 0 0 0 -2.0900 3.0600 0.0000 C 0 0 0 0 0 0 -2.9000 2.4600 0.0000 C 0 0 0 0 0 0 -2.5900 1.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 15 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 11 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (4678) S730149 > (4678) C10H13NO4 > (4678) 211.217559814453 > (4678) > (4678) 59 > (4678) F > (4678) 6 > (4678) MyriaScreenII > (4678) http://myriascreen.com/ > (4678) c1(CNC(CCCC(O)=O)=O)ccco1 > (4678) 4-[N-(2-furylmethyl)carbamoyl]butanoic acid > (4678) 5 > (4678) 4 > (4678) 7 > (4678) -2.75155115127563 > (4678) 0.223685324192047 > (4678) 4 > (4678) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -3.8700 1.3600 0.0000 C 0 0 0 0 0 0 -3.5700 2.2300 0.0000 C 0 0 0 0 0 0 -3.0100 1.7700 0.0000 C 0 0 0 0 0 0 -4.4800 2.0200 0.0000 C 0 0 0 0 0 0 -4.8800 0.9900 0.0000 C 0 0 0 0 0 0 -5.7800 1.2300 0.0000 C 0 0 0 0 0 0 -6.2300 2.0300 0.0000 O 0 0 0 0 0 0 -6.5700 0.7700 0.0000 O 0 0 0 0 0 0 -4.7600 2.7800 0.0000 C 0 0 0 0 0 0 -3.8900 3.1000 0.0000 C 0 0 0 0 0 0 -2.7500 -0.2200 0.0000 C 0 0 0 0 0 0 -2.9100 -1.1300 0.0000 N 0 0 0 0 0 0 -2.0000 -1.2900 0.0000 C 0 0 0 0 0 0 -1.2000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4000 -1.2800 0.0000 C 0 0 0 0 0 0 0.2900 -1.8900 0.0000 C 0 0 0 0 0 0 -0.0800 -2.7400 0.0000 O 0 0 0 0 0 0 -1.0000 -2.6500 0.0000 C 0 0 0 0 0 0 -1.8400 -0.3800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 2 0 9 10 2 0 11 12 1 0 11 19 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 2 0 16 17 1 0 17 18 1 0 M END > (4679) S730645 > (4679) C14H15NO4 > (4679) 261.277435302734 > (4679) > (4679) 59 > (4679) G > (4679) 6 > (4679) MyriaScreenII > (4679) http://myriascreen.com/ > (4679) C(C1C2CC(C1C(O)=O)C=C2)(NCc1ccoc1)=O > (4679) 3-[N-(3-furylmethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid > (4679) 5 > (4679) 4 > (4679) 5 > (4679) -3.84728813171387 > (4679) 3.17054176330566 > (4679) 4 > (4679) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 1 0 0 0 0 0999 V2000 -3.9400 -2.1800 0.0000 O 0 0 0 0 0 0 -3.2300 -1.7700 0.0000 C 0 0 0 0 0 0 -2.4400 -2.2300 0.0000 C 0 0 0 0 0 0 -1.6400 -1.7700 0.0000 C 0 0 0 0 0 0 -1.6400 -0.8500 0.0000 C 0 0 0 0 0 0 -0.8500 -0.3900 0.0000 C 0 0 0 0 0 0 -0.8500 0.5300 0.0000 C 0 0 0 0 0 0 -0.0600 0.9800 0.0000 C 0 0 0 0 0 0 0.7400 0.5300 0.0000 C 0 0 0 0 0 0 0.7400 -0.3900 0.0000 C 0 0 0 0 0 0 2.7000 -0.3900 0.0000 C 0 0 0 0 0 0 2.7000 0.5400 0.0000 C 0 0 0 0 0 0 1.7200 1.0900 0.0000 C 0 0 1 0 0 0 2.9700 1.8100 0.0000 C 0 0 0 0 0 0 3.4600 2.6500 0.0000 C 0 0 0 0 0 0 1.7200 2.2300 0.0000 O 0 0 0 0 0 0 -0.0600 -0.8400 0.0000 C 0 0 0 0 0 0 -0.0600 -1.7700 0.0000 C 0 0 0 0 0 0 -0.8500 -2.2300 0.0000 C 0 0 0 0 0 0 0.7400 1.3400 0.0000 C 0 0 0 0 0 0 -2.4400 -0.3900 0.0000 C 0 0 0 0 0 0 -3.2300 -0.8600 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 21 1 0 6 7 1 0 6 17 1 0 7 8 1 0 8 9 1 0 9 10 1 0 13 9 1 0 9 20 1 0 10 11 1 0 10 17 1 0 11 12 1 0 13 12 1 0 13 14 1 0 13 16 1 1 14 15 3 0 17 18 1 0 18 19 1 0 21 22 1 0 M END > (4680) S733865 > (4680) C20H26O2 > (4680) 298.425231933594 > (4680) > (4680) 59 > (4680) H > (4680) 6 > (4680) MyriaScreenII > (4680) http://myriascreen.com/ > (4680) O=C1CC2=C(C3CCC4([C@](C#C)(CCC4C3CC2)O)C)CC1 > (4680) (14R)-14-ethynyl-14-hydroxy-15-methyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec -2(7)-en-5-one > (4680) 2 > (4680) 4 > (4680) 1 > (4680) -4.93554162979126 > (4680) 5.2542290687561 > (4680) 2 > (4680) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 1.2500 -0.0100 0.0000 C 0 0 0 0 0 0 0.6800 0.8000 0.0000 C 0 0 0 0 0 0 -0.2900 0.5000 0.0000 C 0 0 0 0 0 0 -0.2900 -0.5000 0.0000 C 0 0 0 0 0 0 0.6800 -0.8000 0.0000 O 0 0 0 0 0 0 -1.1400 -1.0100 0.0000 C 0 0 0 0 0 0 -2.0100 -0.5000 0.0000 C 0 0 0 0 0 0 -2.0100 0.4800 0.0000 C 0 0 0 0 0 0 -1.1400 0.9900 0.0000 C 0 0 0 0 0 0 -2.9000 0.9700 0.0000 O 0 0 0 0 0 0 -3.7500 0.4500 0.0000 C 0 0 0 0 0 0 0.9900 1.7600 0.0000 N 0 0 0 0 0 0 2.2600 -0.0100 0.0000 C 0 0 0 0 0 0 2.7600 0.8700 0.0000 C 0 0 0 0 0 0 3.2600 1.7400 0.0000 C 0 0 0 0 0 0 3.7500 0.8700 0.0000 C 0 0 0 0 0 0 2.7600 -0.8700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 13 14 1 0 13 17 2 0 14 15 1 0 14 16 1 0 15 16 1 0 M END > (4681) ST095035 > (4681) C13H13NO3 > (4681) 231.251159667969 > (4681) > (4681) 59 > (4681) A > (4681) 7 > (4681) MyriaScreenII > (4681) http://myriascreen.com/ > (4681) c1(c(c2cc(OC)ccc2o1)N)C(C1CC1)=O > (4681) 3-amino-5-methoxybenzo[d]furan-2-yl cyclopropyl ketone > (4681) 4 > (4681) 4 > (4681) 3 > (4681) -3.67743039131165 > (4681) 2.5101523399353 > (4681) 3 > (4681) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.2400 -0.8000 0.0000 N 0 0 0 0 0 0 0.8300 -0.0100 0.0000 C 0 0 0 0 0 0 0.2400 0.8100 0.0000 N 0 0 0 0 0 0 -0.7100 0.5000 0.0000 C 0 0 0 0 0 0 -0.7100 -0.5000 0.0000 C 0 0 0 0 0 0 -1.5800 -1.0000 0.0000 C 0 0 0 0 0 0 -2.4500 -0.5000 0.0000 C 0 0 0 0 0 0 -2.4500 0.5000 0.0000 C 0 0 0 0 0 0 -1.5800 1.0000 0.0000 C 0 0 0 0 0 0 -3.3100 1.0000 0.0000 Cl 0 0 0 0 0 0 1.8200 -0.0200 0.0000 C 0 0 0 0 0 0 2.3100 -0.9000 0.0000 C 0 0 0 0 0 0 3.3100 -0.9200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 11 12 1 0 12 13 1 0 M END > (4682) ST095036 > (4682) C9H9ClN2O > (4682) 196.636047363281 > (4682) > (4682) 59 > (4682) B > (4682) 7 > (4682) MyriaScreenII > (4682) http://myriascreen.com/ > (4682) n1c([nH]c2c1ccc(Cl)c2)CCO > (4682) 2-(6-chlorobenzimidazol-2-yl)ethan-1-ol > (4682) 3 > (4682) 4 > (4682) 3 > (4682) -3.36568546295166 > (4682) 2.22289657592773 > (4682) 1 > (4682) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.7400 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7400 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4700 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4700 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 0.8600 1.0000 0.0000 O 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 3.4700 0.5000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 2 0 2 3 2 0 3 4 1 0 3 11 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (4683) ST095072 > (4683) C12H13NO > (4683) 187.241363525391 > (4683) HCl > (4683) 59 > (4683) C > (4683) 7 > (4683) MyriaScreenII > (4683) http://myriascreen.com/ > (4683) c12cc(ccc1cccc2)OCCN > (4683) 2-(2-naphthyloxy)ethylamine > (4683) 2 > (4683) 4 > (4683) 3 > (4683) -3.58496999740601 > (4683) 2.52443933486938 > (4683) 1 > (4683) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.9500 -1.0000 0.0000 C 0 0 0 0 0 0 -0.0900 -1.5000 0.0000 C 0 0 0 0 0 0 0.7800 -1.0000 0.0000 C 0 0 0 0 0 0 0.7800 0.0000 0.0000 C 0 0 0 0 0 0 -0.0900 0.5000 0.0000 C 0 0 0 0 0 0 -0.9500 0.0000 0.0000 C 0 0 0 0 0 0 -1.8200 0.5000 0.0000 C 0 0 0 0 0 0 -1.8200 1.5000 0.0000 O 0 0 0 0 0 0 -2.6900 0.0000 0.0000 O 0 0 0 0 0 0 1.7300 0.3100 0.0000 N 0 0 0 0 0 0 2.3200 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.3100 0.0000 N 0 0 0 0 0 0 -1.8200 -1.5000 0.0000 C 0 0 0 0 0 0 2.6900 -1.3200 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 3 4 2 0 3 12 1 0 4 5 1 0 4 10 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 2 0 11 12 1 0 M END > (4684) ST095105 > (4684) C9H9ClN2O2 > (4684) 212.635437011719 > (4684) > (4684) 59 > (4684) D > (4684) 7 > (4684) MyriaScreenII > (4684) http://myriascreen.com/ > (4684) c1(cc2c(cc1C(=O)O)nc[nH]2)C.Cl > (4684) 6-methylbenzimidazole-5-carboxylic acid, chloride > (4684) 4 > (4684) 4 > (4684) 2 > (4684) -3.34572315216064 > (4684) 2.30386686325073 > (4684) 2 > (4684) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.5800 -1.8400 0.0000 N 0 0 0 0 0 0 -0.7800 -1.2200 0.0000 C 0 0 0 0 0 0 -1.1000 -0.2900 0.0000 C 0 0 0 0 0 0 -2.1100 -0.2900 0.0000 C 0 0 0 0 0 0 -2.4200 -1.2800 0.0000 C 0 0 0 0 0 0 -3.4000 -1.4800 0.0000 C 0 0 0 0 0 0 -4.0900 -0.7800 0.0000 C 0 0 0 0 0 0 -3.7900 0.2200 0.0000 C 0 0 0 0 0 0 -2.8000 0.4100 0.0000 C 0 0 0 0 0 0 -0.4800 0.5200 0.0000 C 0 0 0 0 0 0 0.5000 0.3800 0.0000 C 0 0 0 0 0 0 1.1000 1.1800 0.0000 N 0 0 0 0 0 0 2.0700 1.0400 0.0000 C 0 0 0 0 0 0 2.5000 0.1000 0.0000 C 0 0 0 0 0 0 1.9300 -0.6600 0.0000 C 0 0 0 0 0 0 0.9400 -0.5700 0.0000 Cl 0 0 0 0 0 0 2.3300 -1.5700 0.0000 C 0 0 0 0 0 0 3.3100 -1.6900 0.0000 C 0 0 0 0 0 0 3.9100 -0.9100 0.0000 C 0 0 0 0 0 0 3.4800 -0.0100 0.0000 C 0 0 0 0 0 0 4.0900 0.8000 0.0000 Cl 0 0 0 0 0 0 2.6700 1.8400 0.0000 O 0 0 0 0 0 0 0.1700 -1.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 23 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 22 2 0 14 15 1 0 14 20 2 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 M END > (4685) ST095119 > (4685) C18H16Cl2N2O > (4685) 347.243316650391 > (4685) > (4685) 59 > (4685) E > (4685) 7 > (4685) MyriaScreenII > (4685) http://myriascreen.com/ > (4685) [nH]1c(c(CCNC(c2c(Cl)cccc2Cl)=O)c2c1cccc2)C > (4685) (2,6-dichlorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide > (4685) 3 > (4685) 4 > (4685) 3 > (4685) -5.27532863616943 > (4685) 5.986083984375 > (4685) 1 > (4685) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1900 -1.1800 0.0000 N 0 0 0 0 0 0 -3.0000 -0.7200 0.0000 C 0 0 0 0 0 0 -3.0000 0.2100 0.0000 C 0 0 0 0 0 0 -1.3700 0.2100 0.0000 C 0 0 0 0 0 0 -1.3700 -0.7200 0.0000 C 0 0 0 0 0 0 -0.5100 -1.2200 0.0000 C 0 0 0 0 0 0 -0.5100 0.7000 0.0000 C 0 0 0 0 0 0 0.3400 0.2000 0.0000 C 0 0 0 0 0 0 1.2000 0.6800 0.0000 N 0 0 0 0 0 0 2.0400 0.1900 0.0000 C 0 0 0 0 0 0 2.9000 0.6300 0.0000 C 0 0 0 0 0 0 2.9000 1.6500 0.0000 C 0 0 0 0 0 0 1.9900 2.1600 0.0000 C 0 0 0 0 0 0 3.7400 2.1700 0.0000 C 0 0 0 0 0 0 4.6300 1.6500 0.0000 C 0 0 0 0 0 0 4.6300 0.6300 0.0000 C 0 0 0 0 0 0 3.7400 0.1500 0.0000 C 0 0 0 0 0 0 2.0400 -0.8400 0.0000 O 0 0 0 0 0 0 -3.8200 0.6800 0.0000 C 0 0 0 0 0 0 -4.6300 0.2100 0.0000 C 0 0 0 0 0 0 -4.6300 -0.7200 0.0000 C 0 0 0 0 0 0 -3.8200 -1.1800 0.0000 C 0 0 0 0 0 0 -3.8200 -2.1700 0.0000 C 0 0 0 0 0 0 -3.8200 1.6700 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 22 2 0 3 4 1 0 3 19 2 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 18 2 0 11 12 1 0 11 17 2 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 19 24 1 0 20 21 2 0 21 22 1 0 22 23 1 0 M END > (4686) ST095121 > (4686) C20H21FN2O > (4686) 324.398010253906 > (4686) > (4686) 59 > (4686) F > (4686) 7 > (4686) MyriaScreenII > (4686) http://myriascreen.com/ > (4686) [nH]1c2c(c(F)ccc2C)c(c1C)CCNC(c1c(C)cccc1)=O > (4686) N-[2-(4-fluoro-2,7-dimethylindol-3-yl)ethyl](2-methylphenyl)carboxamide > (4686) 3 > (4686) 4 > (4686) 4 > (4686) -5.28394937515259 > (4686) 5.977219581604 > (4686) 1 > (4686) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.9400 -1.6300 0.0000 N 0 0 0 0 0 0 -1.9900 -1.3600 0.0000 C 0 0 0 0 0 0 -1.9600 -0.3600 0.0000 C 0 0 0 0 0 0 -2.8900 -0.0100 0.0000 C 0 0 0 0 0 0 -3.4900 -0.8100 0.0000 C 0 0 0 0 0 0 -4.4700 -0.6500 0.0000 C 0 0 0 0 0 0 -4.8700 0.2800 0.0000 C 0 0 0 0 0 0 -4.2400 1.0200 0.0000 C 0 0 0 0 0 0 -3.2600 0.8900 0.0000 C 0 0 0 0 0 0 -1.0900 0.2000 0.0000 C 0 0 0 0 0 0 -0.2100 -0.2800 0.0000 C 0 0 0 0 0 0 0.6400 0.2500 0.0000 N 0 0 0 0 0 0 1.5100 -0.2300 0.0000 C 0 0 0 0 0 0 2.3600 0.3300 0.0000 C 0 0 0 0 0 0 2.3000 1.3400 0.0000 C 0 0 0 0 0 0 3.1500 1.8900 0.0000 C 0 0 0 0 0 0 4.0500 1.4400 0.0000 C 0 0 0 0 0 0 4.1000 0.4100 0.0000 C 0 0 0 0 0 0 3.2600 -0.1200 0.0000 C 0 0 0 0 0 0 4.8700 2.0000 0.0000 Cl 0 0 0 0 0 0 1.4300 1.8100 0.0000 Cl 0 0 0 0 0 0 1.5900 -1.2000 0.0000 O 0 0 0 0 0 0 -1.1900 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 23 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 22 2 0 14 15 1 0 14 19 2 0 15 16 2 0 15 21 1 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 M END > (4687) ST095122 > (4687) C18H16Cl2N2O > (4687) 347.243316650391 > (4687) > (4687) 59 > (4687) G > (4687) 7 > (4687) MyriaScreenII > (4687) http://myriascreen.com/ > (4687) [nH]1c(c(CCNC(c2c(cc(cc2)Cl)Cl)=O)c2c1cccc2)C > (4687) (2,4-dichlorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide > (4687) 3 > (4687) 3 > (4687) 4 > (4687) -5.28444480895996 > (4687) 6.02085828781128 > (4687) 1 > (4687) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 0.9100 -1.6500 0.0000 N 0 0 0 0 0 0 0.0900 -1.1900 0.0000 C 0 0 0 0 0 0 0.0900 -0.2600 0.0000 C 0 0 0 0 0 0 1.7400 -0.2600 0.0000 C 0 0 0 0 0 0 1.7400 -1.1900 0.0000 C 0 0 0 0 0 0 2.5600 -1.6500 0.0000 C 0 0 0 0 0 0 3.3900 -1.1900 0.0000 C 0 0 0 0 0 0 3.3900 -0.2600 0.0000 C 0 0 0 0 0 0 2.5600 0.2100 0.0000 C 0 0 0 0 0 0 4.2800 0.2400 0.0000 O 0 0 0 0 0 0 5.1400 -0.3000 0.0000 C 0 0 0 0 0 0 4.6400 -1.1300 0.0000 F 0 0 0 0 0 0 5.6600 0.5700 0.0000 F 0 0 0 0 0 0 6.0000 -0.8200 0.0000 F 0 0 0 0 0 0 -0.7800 0.2300 0.0000 C 0 0 0 0 0 0 -1.6300 -0.3200 0.0000 C 0 0 0 0 0 0 -2.4800 0.1400 0.0000 N 0 0 0 0 0 0 -3.3300 -0.3700 0.0000 C 0 0 0 0 0 0 -4.1300 0.1500 0.0000 C 0 0 0 0 0 0 -5.0500 -0.3000 0.0000 C 0 0 0 0 0 0 -5.0500 -1.1900 0.0000 C 0 0 0 0 0 0 -4.1500 -1.6200 0.0000 O 0 0 0 0 0 0 -6.0000 -1.5300 0.0000 O 0 0 0 0 0 0 -5.8900 0.2100 0.0000 C 0 0 0 0 0 0 -5.8900 1.2100 0.0000 C 0 0 0 0 0 0 -4.9900 1.6700 0.0000 C 0 0 0 0 0 0 -4.1300 1.1500 0.0000 C 0 0 0 0 0 0 -3.3300 -1.4200 0.0000 O 0 0 0 0 0 0 -0.7600 -1.6700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 29 1 0 3 4 1 0 3 15 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 28 2 0 19 20 1 0 19 27 1 0 20 21 1 0 20 24 1 0 21 22 2 0 21 23 1 0 24 25 1 0 25 26 2 0 26 27 1 0 M END > (4688) ST095130 > (4688) C20H21F3N2O4 > (4688) 410.393035888672 > (4688) > (4688) 59 > (4688) H > (4688) 7 > (4688) MyriaScreenII > (4688) http://myriascreen.com/ > (4688) [nH]1c(c(CCNC(C2C(C(=O)O)CC=CC2)=O)c2c1ccc(OC(F)(F)F)c2)C > (4688) 6-(N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carbamoyl)cyclohex-3-en ecarboxylic acid > (4688) 6 > (4688) 4 > (4688) 7 > (4688) -5.01986789703369 > (4688) 5.21523332595825 > (4688) 4 > (4688) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.9200 0.2500 0.0000 C 0 0 0 0 0 0 0.0100 0.6900 0.0000 C 0 0 0 0 0 0 -0.8900 0.2600 0.0000 C 0 0 0 0 0 0 -1.1200 -0.7200 0.0000 N 0 0 0 0 0 0 -2.1300 -0.8100 0.0000 C 0 0 0 0 0 0 -2.5200 0.1200 0.0000 O 0 0 0 0 0 0 -1.7600 0.7800 0.0000 C 0 0 0 0 0 0 -1.1100 1.5500 0.0000 C 0 0 0 0 0 0 -2.6400 1.2600 0.0000 C 0 0 0 0 0 0 -2.6500 -1.6700 0.0000 O 0 0 0 0 0 0 -0.5000 -1.5100 0.0000 C 0 0 0 0 0 0 0.5100 -1.5200 0.0000 C 0 0 0 0 0 0 1.1300 -0.7400 0.0000 N 0 0 0 0 0 0 2.1400 -0.8300 0.0000 C 0 0 0 0 0 0 2.5400 0.0900 0.0000 O 0 0 0 0 0 0 1.7900 0.7600 0.0000 C 0 0 0 0 0 0 2.5600 1.4000 0.0000 C 0 0 0 0 0 0 1.0000 1.4000 0.0000 C 0 0 0 0 0 0 2.6500 -1.7000 0.0000 O 0 0 0 0 0 0 0.0200 1.7000 0.0000 Br 0 0 0 0 0 0 0.1900 -0.1300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 16 1 0 1 21 1 0 2 3 2 0 2 20 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 11 1 0 5 6 1 0 5 10 2 0 6 7 1 0 7 8 1 0 7 9 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 1 0 16 17 1 0 16 18 1 0 M END > (4689) ST095131 > (4689) C14H19BrN2O4 > (4689) 359.219940185547 > (4689) > (4689) 59 > (4689) A > (4689) 8 > (4689) MyriaScreenII > (4689) http://myriascreen.com/ > (4689) C12=C(C3(N(C(=O)OC3(C)C)CCN1C(=O)OC2(C)C)C)Br > (4689) 11-bromo-1,1,10,10,10a-pentamethyl-5H,6H-1,3-oxazolidino[3,4-f]1,3-oxazolidino [3,4-d]1,4-diazepine-3,8-dione > (4689) 6 > (4689) 4 > (4689) 0 > (4689) -4.53022050857544 > (4689) 3.94317626953125 > (4689) 4 > (4689) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 0.4500 -0.0300 0.0000 C 0 0 0 0 0 0 1.3200 0.4800 0.0000 C 0 0 0 0 0 0 2.0700 -0.1900 0.0000 O 0 0 0 0 0 0 1.6600 -1.1100 0.0000 C 0 0 0 0 0 0 0.6600 -1.0100 0.0000 N 0 0 0 0 0 0 2.1600 -1.9900 0.0000 O 0 0 0 0 0 0 1.3200 1.4800 0.0000 C 0 0 0 0 0 0 0.4500 1.9900 0.0000 C 0 0 0 0 0 0 -0.4200 1.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 -1.2900 -0.0300 0.0000 C 0 0 0 0 0 0 -2.1600 0.4800 0.0000 C 0 0 0 0 0 0 -2.1600 1.4800 0.0000 C 0 0 0 0 0 0 -1.2900 1.9900 0.0000 C 0 0 0 0 0 0 2.1400 0.9600 0.0000 C 0 0 0 0 0 0 -0.3800 -0.5200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 1 16 1 0 2 3 1 0 2 7 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 6 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 M END > (4690) ST095137 > (4690) C13H15NO2 > (4690) 217.267639160156 > (4690) > (4690) 59 > (4690) B > (4690) 8 > (4690) MyriaScreenII > (4690) http://myriascreen.com/ > (4690) N1C2(C(OC1=O)(CCc1c2cccc1)C)C > (4690) 3a,9b-dimethyl-1,4,5,3a,9b-pentahydrobenzo[e]benzoxazol-2-one > (4690) 3 > (4690) 4 > (4690) 0 > (4690) -3.9671573638916 > (4690) 3.56962442398071 > (4690) 2 > (4690) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.4500 1.6000 0.0000 C 0 0 0 0 0 0 -0.4200 1.0900 0.0000 C 0 0 0 0 0 0 -0.4200 0.0800 0.0000 C 0 0 0 0 0 0 0.4500 -0.4300 0.0000 C 0 0 0 0 0 0 1.3300 0.0800 0.0000 C 0 0 0 0 0 0 1.3300 1.0900 0.0000 C 0 0 0 0 0 0 2.1100 0.6600 0.0000 C 0 0 0 0 0 0 2.0800 -0.6000 0.0000 O 0 0 0 0 0 0 1.6700 -1.5300 0.0000 C 0 0 0 0 0 0 2.1800 -2.4000 0.0000 O 0 0 0 0 0 0 0.6600 -1.4200 0.0000 N 0 0 0 0 0 0 0.0000 -2.1000 0.0000 C 0 0 0 0 0 0 -0.9500 -2.1000 0.0000 C 0 0 0 0 0 0 -0.3500 -0.9300 0.0000 C 0 0 0 0 0 0 -1.3000 -0.4300 0.0000 C 0 0 0 0 0 0 -2.1800 0.0800 0.0000 C 0 0 0 0 0 0 -2.1800 1.0900 0.0000 C 0 0 0 0 0 0 -1.3000 1.6000 0.0000 C 0 0 0 0 0 0 -0.1100 2.4000 0.0000 C 0 0 0 0 0 0 1.1100 2.3400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 1 0 1 20 1 0 2 3 2 0 2 18 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 11 1 0 4 14 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (4691) ST095139 > (4691) C17H23NO2 > (4691) 273.375152587891 > (4691) > (4691) 59 > (4691) C > (4691) 8 > (4691) MyriaScreenII > (4691) http://myriascreen.com/ > (4691) C1(c2c(C3(C(C1)(OC(N3CC)=O)C)C)cccc2)(C)C > (4691) 1-ethyl-5,5,3a,9b-tetramethyl-1,4,5,3a,9b-pentahydrobenzo[e]benzoxazol-2-one > (4691) 3 > (4691) 4 > (4691) 1 > (4691) -5.0662579536438 > (4691) 5.82345533370972 > (4691) 2 > (4691) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.9600 -1.6900 0.0000 C 0 0 0 0 0 0 -2.9600 -2.6900 0.0000 C 0 0 0 0 0 0 -2.1000 -3.1800 0.0000 N 0 0 0 0 0 0 -1.2300 -2.6900 0.0000 C 0 0 0 0 0 0 -1.2300 -1.6900 0.0000 C 0 0 0 0 0 0 -2.1000 -1.1800 0.0000 C 0 0 0 0 0 0 -0.3600 -1.1900 0.0000 C 0 0 0 0 0 0 0.5100 -1.6900 0.0000 O 0 0 0 0 0 0 -0.3600 -0.1900 0.0000 N 0 0 0 0 0 0 0.5100 0.3100 0.0000 C 0 0 0 0 0 0 1.3800 -0.1900 0.0000 C 0 0 0 0 0 0 2.2400 0.3000 0.0000 C 0 0 0 0 0 0 3.1600 -0.1100 0.0000 C 0 0 0 0 0 0 3.8300 0.6400 0.0000 N 0 0 0 0 0 0 3.3300 1.5000 0.0000 C 0 0 0 0 0 0 2.3500 1.3000 0.0000 C 0 0 0 0 0 0 1.6900 2.0400 0.0000 C 0 0 0 0 0 0 1.9900 2.9800 0.0000 C 0 0 0 0 0 0 2.9700 3.1900 0.0000 C 0 0 0 0 0 0 3.6400 2.4500 0.0000 C 0 0 0 0 0 0 3.3600 -1.0900 0.0000 C 0 0 0 0 0 0 -3.8300 -3.1900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 1 0 2 22 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 13 21 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (4692) ST095143 > (4692) C17H17N3O2 > (4692) 295.341003417969 > (4692) > (4692) 59 > (4692) D > (4692) 8 > (4692) MyriaScreenII > (4692) http://myriascreen.com/ > (4692) c1c(=O)[nH]cc(c1)C(=O)NCCc1c([nH]c2c1cccc2)C > (4692) N-[2-(2-methylindol-3-yl)ethyl](6-oxo(3-hydropyridyl))carboxamide > (4692) 5 > (4692) 4 > (4692) 4 > (4692) -4.32274723052979 > (4692) 3.56606769561768 > (4692) 2 > (4692) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.8300 -0.2100 0.0000 C 0 0 0 0 0 0 1.7100 -0.7100 0.0000 C 0 0 0 0 0 0 2.6000 -0.2100 0.0000 C 0 0 0 0 0 0 3.4800 -0.7100 0.0000 C 0 0 0 0 0 0 3.4800 -1.7200 0.0000 C 0 0 0 0 0 0 2.6100 -2.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.0500 -0.7200 0.0000 N 0 0 0 0 0 0 -0.8900 -0.2100 0.0000 C 0 0 0 0 0 0 -1.7600 -0.6900 0.0000 C 0 0 0 0 0 0 -2.5900 -0.1800 0.0000 C 0 0 0 0 0 0 -3.4400 -0.6600 0.0000 C 0 0 0 0 0 0 -3.4800 -1.6500 0.0000 C 0 0 0 0 0 0 -2.6100 -2.1600 0.0000 C 0 0 0 0 0 0 -1.7500 -1.6800 0.0000 C 0 0 0 0 0 0 -0.8900 0.7800 0.0000 C 0 0 0 0 0 0 -0.0500 1.2600 0.0000 C 0 0 0 0 0 0 0.8300 0.7800 0.0000 C 0 0 0 0 0 0 1.6900 1.3000 0.0000 C 0 0 0 0 0 0 -0.0400 2.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 18 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 9 16 2 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 M END > (4693) ST095144 > (4693) C19H17N > (4693) 259.350708007813 > (4693) > (4693) 59 > (4693) E > (4693) 8 > (4693) MyriaScreenII > (4693) http://myriascreen.com/ > (4693) c1(c2ccccc2)nc(c2ccccc2)cc(c1C)C > (4693) 3,4-dimethyl-2,6-diphenylpyridine > (4693) 1 > (4693) 3 > (4693) 0 > (4693) -5.27576541900635 > (4693) 6.43369150161743 > (4693) 0 > (4693) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -0.8700 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 1.7200 0.0000 C 0 0 0 0 0 0 0.8600 1.2400 0.0000 C 0 0 0 0 0 0 0.8600 0.2400 0.0000 C 0 0 0 0 0 0 0.0100 -0.2700 0.0000 N 0 0 0 0 0 0 -0.8500 0.2200 0.0000 C 0 0 0 0 0 0 -1.7200 -0.2800 0.0000 C 0 0 0 0 0 0 -1.7200 -1.2800 0.0000 C 0 0 0 0 0 0 -2.5800 -1.7900 0.0000 C 0 0 0 0 0 0 -3.4400 -1.3000 0.0000 C 0 0 0 0 0 0 -3.4500 -0.2900 0.0000 C 0 0 0 0 0 0 -2.5900 0.2200 0.0000 C 0 0 0 0 0 0 -4.3100 -1.8000 0.0000 C 0 0 0 0 0 0 -5.1800 -1.3200 0.0000 O 0 0 0 0 0 0 -5.2000 -0.3100 0.0000 C 0 0 0 0 0 0 -4.3000 -2.8100 0.0000 O 0 0 0 0 0 0 1.7300 -0.2600 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7400 0.0000 C 0 0 0 0 0 0 3.4700 1.7600 0.0000 O 0 0 0 0 0 0 4.3400 1.2700 0.0000 C 0 0 0 0 0 0 5.2000 1.7900 0.0000 C 0 0 0 0 0 0 -0.2100 2.7000 0.0000 C 0 0 0 0 0 0 -1.2000 2.8100 0.0000 C 0 0 0 0 0 0 -1.6000 1.8900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 26 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 20 2 0 4 5 1 0 4 17 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 13 16 2 0 14 15 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 24 25 2 0 25 26 1 0 M END > (4694) ST095147 > (4694) C22H23NO3 > (4694) 349.429565429688 > (4694) > (4694) 59 > (4694) F > (4694) 8 > (4694) MyriaScreenII > (4694) http://myriascreen.com/ > (4694) C1C2C(c3c(ccc(c3)OCC)NC2c2ccc(C(OC)=O)cc2)C=C1 > (4694) methyl 4-(8-ethoxy-3,4,5,3a,9b-pentahydrocyclopenta[1,2-c]quinolin-4-yl)benzoa te > (4694) 4 > (4694) 3 > (4694) 3 > (4694) -5.42525768280029 > (4694) 6.13068675994873 > (4694) 3 > (4694) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 0.4400 0.7400 0.0000 C 0 0 0 0 0 0 0.4400 1.7500 0.0000 C 0 0 0 0 0 0 -0.4200 2.2400 0.0000 C 0 0 0 0 0 0 -1.3000 1.7300 0.0000 C 0 0 0 0 0 0 -1.3000 0.7600 0.0000 C 0 0 0 0 0 0 -0.4200 0.2500 0.0000 C 0 0 0 0 0 0 -2.1900 2.2300 0.0000 O 0 0 0 0 0 0 -3.0500 1.7000 0.0000 C 0 0 0 0 0 0 1.3100 0.2500 0.0000 S 0 0 0 0 0 0 1.3300 -0.7600 0.0000 C 0 0 0 0 0 0 2.1900 -1.2500 0.0000 C 0 0 0 0 0 0 3.0500 -0.7600 0.0000 O 0 0 0 0 0 0 2.1900 -2.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 M END > (4695) ST095149 > (4695) C9H10O3S > (4695) 198.242599487305 > (4695) > (4695) 59 > (4695) G > (4695) 8 > (4695) MyriaScreenII > (4695) http://myriascreen.com/ > (4695) c1(ccc(OC)cc1)SCC(O)=O > (4695) 2-(4-methoxyphenylthio)acetic acid > (4695) 3 > (4695) 4 > (4695) 3 > (4695) -3.33908939361572 > (4695) 2.34394669532776 > (4695) 3 > (4695) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -3.1200 -0.2500 0.0000 C 0 0 0 0 0 0 -3.1200 -1.2500 0.0000 C 0 0 0 0 0 0 -2.2600 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3900 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3900 -0.2500 0.0000 C 0 0 0 0 0 0 -2.2600 0.2500 0.0000 C 0 0 0 0 0 0 -0.5200 0.2500 0.0000 C 0 0 0 0 0 0 0.3400 -0.2300 0.0000 N 0 0 0 0 0 0 1.2000 0.2600 0.0000 C 0 0 0 0 0 0 2.0800 -0.2300 0.0000 C 0 0 0 0 0 0 2.9400 0.2600 0.0000 C 0 0 0 0 0 0 2.9400 1.2500 0.0000 C 0 0 0 0 0 0 3.8100 1.7500 0.0000 C 0 0 0 0 0 0 4.6700 1.2500 0.0000 C 0 0 0 0 0 0 4.6700 0.2500 0.0000 C 0 0 0 0 0 0 3.8100 -0.2300 0.0000 C 0 0 0 0 0 0 -0.5300 1.2500 0.0000 O 0 0 0 0 0 0 -4.0700 -1.5700 0.0000 S 0 0 0 0 0 0 -4.6700 -0.7500 0.0000 N 0 0 0 0 0 0 -4.0700 0.0700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 17 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 1 0 19 20 2 0 M END > (4696) ST095158 > (4696) C15H17N3OS > (4696) 287.385589599609 > (4696) > (4696) 59 > (4696) H > (4696) 8 > (4696) MyriaScreenII > (4696) http://myriascreen.com/ > (4696) c12c(ccc(c1)C(NCCC=1CCCCC1)=O)snn2 > (4696) benzo[3,4-d]1,2,3-thiadiazol-5-yl-N-(2-cyclohex-1-enylethyl)carboxamide > (4696) 4 > (4696) 4 > (4696) 4 > (4696) -4.73151397705078 > (4696) 4.80466556549072 > (4696) 1 > (4696) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 2.3400 0.4100 0.0000 C 0 0 0 0 0 0 2.9200 -0.4100 0.0000 C 0 0 0 0 0 0 3.9100 -0.3200 0.0000 C 0 0 0 0 0 0 4.4900 -1.1300 0.0000 C 0 0 0 0 0 0 4.0700 -2.0400 0.0000 C 0 0 0 0 0 0 3.0700 -2.1300 0.0000 C 0 0 0 0 0 0 2.4900 -1.3100 0.0000 C 0 0 0 0 0 0 4.6400 -2.8600 0.0000 Cl 0 0 0 0 0 0 1.3400 0.3200 0.0000 N 0 0 0 0 0 0 0.7700 1.1400 0.0000 N 0 0 0 0 0 0 1.1900 2.0500 0.0000 C 0 0 0 0 0 0 2.1800 2.1400 0.0000 C 0 0 0 0 0 0 2.7600 1.3200 0.0000 C 0 0 0 0 0 0 0.6100 2.8600 0.0000 O 0 0 0 0 0 0 -0.2300 1.0500 0.0000 C 0 0 0 0 0 0 -0.6500 0.1400 0.0000 C 0 0 0 0 0 0 -1.6500 0.0500 0.0000 N 0 0 0 0 0 0 -2.0700 -0.8600 0.0000 C 0 0 0 0 0 0 -3.0700 -0.9400 0.0000 C 0 0 0 0 0 0 -3.7200 -0.1900 0.0000 C 0 0 0 0 0 0 -4.6400 -0.5900 0.0000 C 0 0 0 0 0 0 -4.5500 -1.5800 0.0000 C 0 0 0 0 0 0 -3.5800 -1.8000 0.0000 O 0 0 0 0 0 0 -0.0800 -0.6800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 13 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 14 2 0 12 13 2 0 15 16 1 0 16 17 1 0 16 24 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 23 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (4697) ST095161 > (4697) C17H18ClN3O3 > (4697) 347.801025390625 > (4697) > (4697) 59 > (4697) A > (4697) 9 > (4697) MyriaScreenII > (4697) http://myriascreen.com/ > (4697) c1(c2ccc(Cl)cc2)nn(c(=O)cc1)CC(NCC1CCCO1)=O > (4697) 2-[3-(4-chlorophenyl)-6-oxohydropyridazinyl]-N-(oxolan-2-ylmethyl)acetamide > (4697) 6 > (4697) 4 > (4697) 4 > (4697) -4.07439517974854 > (4697) 1.99621093273163 > (4697) 3 > (4697) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.3400 -2.5600 0.0000 C 0 0 0 0 0 0 -2.3400 -3.5600 0.0000 C 0 0 0 0 0 0 -1.3800 -3.8800 0.0000 O 0 0 0 0 0 0 -0.7900 -3.0600 0.0000 C 0 0 0 0 0 0 -1.3800 -2.2500 0.0000 N 0 0 0 0 0 0 -1.0700 -1.3000 0.0000 C 0 0 0 0 0 0 -0.1000 -1.0900 0.0000 C 0 0 0 0 0 0 0.2100 -0.1400 0.0000 C 0 0 0 0 0 0 1.1900 0.0700 0.0000 O 0 0 0 0 0 0 1.5000 1.0200 0.0000 C 0 0 0 0 0 0 2.4800 1.2200 0.0000 C 0 0 0 0 0 0 2.7800 2.1700 0.0000 C 0 0 0 0 0 0 2.1200 2.9200 0.0000 C 0 0 0 0 0 0 1.1400 2.7000 0.0000 C 0 0 0 0 0 0 0.8300 1.7500 0.0000 C 0 0 0 0 0 0 2.4200 3.8600 0.0000 C 0 0 0 0 0 0 3.4000 4.0700 0.0000 C 0 0 0 0 0 0 4.0700 3.3300 0.0000 C 0 0 0 0 0 0 3.7600 2.3800 0.0000 C 0 0 0 0 0 0 0.2100 -3.0600 0.0000 O 0 0 0 0 0 0 -3.2000 -4.0700 0.0000 C 0 0 0 0 0 0 -4.0700 -3.5600 0.0000 C 0 0 0 0 0 0 -4.0700 -2.5600 0.0000 C 0 0 0 0 0 0 -3.2100 -2.0600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 24 2 0 2 3 1 0 2 21 2 0 3 4 1 0 4 5 1 0 4 20 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 1 0 12 19 2 0 13 14 1 0 13 16 2 0 14 15 2 0 16 17 1 0 17 18 2 0 18 19 1 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (4698) ST095162 > (4698) C20H17NO3 > (4698) 319.359924316406 > (4698) > (4698) 59 > (4698) B > (4698) 9 > (4698) MyriaScreenII > (4698) http://myriascreen.com/ > (4698) c12c(oc(n1CCCOc1cc3c(cccc3)cc1)=O)cccc2 > (4698) 3-(3-(2-naphthyloxy)propyl)-3-hydrobenzoxazol-2-one > (4698) 4 > (4698) 4 > (4698) 5 > (4698) -5.25344562530518 > (4698) 5.68422698974609 > (4698) 3 > (4698) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 5.2400 -1.0500 0.0000 C 0 0 0 0 0 0 4.7400 -1.8900 0.0000 C 0 0 0 0 0 0 3.7600 -1.6900 0.0000 N 0 0 0 0 0 0 3.6500 -0.7100 0.0000 C 0 0 0 0 0 0 4.5700 -0.2900 0.0000 N 0 0 0 0 0 0 2.7900 -0.2200 0.0000 C 0 0 0 0 0 0 2.7900 0.7800 0.0000 C 0 0 0 0 0 0 1.9100 1.2800 0.0000 N 0 0 0 0 0 0 1.0500 1.7900 0.0000 C 0 0 0 0 0 0 0.1900 1.2700 0.0000 C 0 0 0 0 0 0 -0.6800 1.7700 0.0000 C 0 0 0 0 0 0 -1.5400 1.2700 0.0000 C 0 0 0 0 0 0 -2.4200 1.7700 0.0000 O 0 0 0 0 0 0 -3.2800 1.2600 0.0000 C 0 0 0 0 0 0 -3.2800 0.2500 0.0000 C 0 0 0 0 0 0 -4.1500 -0.2400 0.0000 C 0 0 0 0 0 0 -5.0100 0.2500 0.0000 C 0 0 0 0 0 0 -5.0100 1.2600 0.0000 C 0 0 0 0 0 0 -4.1500 1.7600 0.0000 C 0 0 0 0 0 0 -5.8800 -0.2400 0.0000 C 0 0 0 0 0 0 -6.7400 0.2500 0.0000 C 0 0 0 0 0 0 1.0500 2.7800 0.0000 O 0 0 0 0 0 0 5.2300 -2.7800 0.0000 C 0 0 0 0 0 0 6.2300 -2.7800 0.0000 C 0 0 0 0 0 0 6.7400 -1.9300 0.0000 C 0 0 0 0 0 0 6.2400 -1.0600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 22 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (4699) ST095163 > (4699) C21H25N3O2 > (4699) 351.448516845703 > (4699) > (4699) 59 > (4699) C > (4699) 9 > (4699) MyriaScreenII > (4699) http://myriascreen.com/ > (4699) c12c(nc([nH]1)CCNC(CCCOc1ccc(CC)cc1)=O)cccc2 > (4699) N-(2-benzimidazol-2-ylethyl)-4-(4-ethylphenoxy)butanamide > (4699) 5 > (4699) 4 > (4699) 6 > (4699) -5.09172105789185 > (4699) 4.91649580001831 > (4699) 2 > (4699) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.9700 0.0000 C 0 0 0 0 0 0 -2.1200 1.9700 0.0000 C 0 0 0 0 0 0 -2.1200 1.0000 0.0000 C 0 0 0 0 0 0 -1.2700 0.5200 0.0000 N 0 0 0 0 0 0 -1.2700 -0.4700 0.0000 C 0 0 0 0 0 0 -2.9500 0.5200 0.0000 C 0 0 0 0 0 0 -3.8100 1.0000 0.0000 C 0 0 0 0 0 0 -3.8100 1.9700 0.0000 C 0 0 0 0 0 0 -2.9500 2.4600 0.0000 C 0 0 0 0 0 0 -0.1500 2.9100 0.0000 C 0 0 0 0 0 0 0.5100 2.2300 0.0000 C 0 0 0 0 0 0 -0.4300 0.0200 0.0000 O 0 0 0 0 0 0 0.4300 -0.4700 0.0000 C 0 0 0 0 0 0 1.2800 0.0200 0.0000 C 0 0 0 0 0 0 1.2800 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.4800 0.0000 C 0 0 0 0 0 0 2.1100 -0.4700 0.0000 C 0 0 0 0 0 0 2.1100 -1.4400 0.0000 C 0 0 0 0 0 0 1.2800 -1.9400 0.0000 C 0 0 0 0 0 0 0.4300 -1.4400 0.0000 C 0 0 0 0 0 0 -0.4300 -1.9400 0.0000 N 0 0 0 0 0 0 -1.2700 -1.4600 0.0000 O 0 0 0 0 0 0 -0.4300 -2.9100 0.0000 O 0 0 0 0 0 0 2.9700 -1.9400 0.0000 N 0 0 0 0 0 0 2.9700 -2.9100 0.0000 O 0 0 0 0 0 0 3.8100 -1.4600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 1 17 1 0 2 3 1 0 2 11 1 0 2 12 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 13 14 1 0 14 15 2 0 14 21 1 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 2 0 19 20 1 0 19 25 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 24 1 0 25 26 2 0 25 27 1 0 M CHG 4 22 1 24 -1 25 1 27 -1 M END > (4700) ST095164 > (4700) C19H17N3O5 > (4700) 367.361206054688 > (4700) > (4700) 59 > (4700) D > (4700) 9 > (4700) MyriaScreenII > (4700) http://myriascreen.com/ > (4700) C1(C2(Oc3c(cc([N+](=O)[O-])cc3[N+](=O)[O-])C=C2)N(c2ccccc12)C)(C)C > (4700) 11,13,13-trimethyl-6,8-dinitrospiro[2H-chromene-2,2'-indoline] > (4700) 8 > (4700) 4 > (4700) 0 > (4700) -5.10616827011108 > (4700) 5.12576675415039 > (4700) 5 > (4700) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 0.8600 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 N 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.7500 0.0000 O 0 0 0 0 0 0 3.4600 2.2500 0.0000 O 0 0 0 0 0 0 1.7300 2.2500 0.0000 O 0 0 0 0 0 0 -0.0100 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.0100 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 N 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 N 0 0 0 0 0 0 -2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -2.2500 0.0000 C 0 0 0 0 0 0 -1.7400 1.2500 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 11 2 0 13 14 2 0 14 15 1 0 14 24 1 0 15 16 2 0 15 17 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 23 1 0 21 22 1 0 M END > (4701) ST095166 > (4701) C17H20FN3O3 > (4701) 333.362609863281 > (4701) > (4701) 59 > (4701) E > (4701) 9 > (4701) MyriaScreenII > (4701) http://myriascreen.com/ > (4701) c12c(c(c(C(O)=O)cn1CC)=O)cc(F)c(c2)N1CCN(C)CC1 > (4701) 1-ethyl-6-fluoro-7-(4-methylpiperazinyl)-4-oxohydroquinoline-3-carboxylic acid > (4701) 6 > (4701) 4 > (4701) 3 > (4701) -3.6116361618042 > (4701) 0.847696721553802 > (4701) 3 > (4701) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 1.8200 0.8300 0.0000 C 0 0 0 0 0 0 2.7800 0.8300 0.0000 C 0 0 0 0 0 0 2.7800 -0.8400 0.0000 C 0 0 0 0 0 0 1.8200 -0.8400 0.0000 C 0 0 0 0 0 0 1.3500 0.0000 0.0000 N 0 0 0 0 0 0 0.3500 0.0000 0.0000 C 0 0 0 0 0 0 -0.1300 0.8300 0.0000 C 0 0 0 0 0 0 -1.1300 0.8300 0.0000 C 0 0 0 0 0 0 -1.6100 -0.0200 0.0000 N 0 0 0 0 0 0 -2.6200 -0.1200 0.0000 C 0 0 0 0 0 0 -2.8400 -1.1000 0.0000 C 0 0 0 0 0 0 -1.9900 -1.6000 0.0000 S 0 0 0 0 0 0 -1.2100 -0.9400 0.0000 C 0 0 0 0 0 0 -0.2400 -1.1500 0.0000 O 0 0 0 0 0 0 -3.2600 0.6300 0.0000 O 0 0 0 0 0 0 0.3800 1.6800 0.0000 O 0 0 0 0 0 0 1.3500 -1.6800 0.0000 C 0 0 0 0 0 0 1.8200 -2.5000 0.0000 C 0 0 0 0 0 0 2.7800 -2.5000 0.0000 C 0 0 0 0 0 0 3.2500 -1.6800 0.0000 C 0 0 0 0 0 0 3.2600 -3.3600 0.0000 Cl 0 0 0 0 0 0 3.2500 1.6800 0.0000 C 0 0 0 0 0 0 2.7800 2.5000 0.0000 C 0 0 0 0 0 0 1.8200 2.5000 0.0000 C 0 0 0 0 0 0 1.3500 1.6800 0.0000 C 0 0 0 0 0 0 3.2600 3.3600 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 2 0 3 20 1 0 4 5 1 0 4 17 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 16 1 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 10 15 2 0 11 12 1 0 12 13 1 0 13 14 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 M END > (4702) ST095167 > (4702) C18H14Cl2N2O3S > (4702) 409.292236328125 > (4702) > (4702) 59 > (4702) F > (4702) 9 > (4702) MyriaScreenII > (4702) http://myriascreen.com/ > (4702) c12c(c3cc(Cl)ccc3n1CC(CN1C(CSC1=O)=O)O)cc(Cl)cc2 > (4702) 3-[3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-1,3-thiazolidine-2,4-dione > (4702) 5 > (4702) 4 > (4702) 4 > (4702) -4.91425943374634 > (4702) 3.80468416213989 > (4702) 3 > (4702) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.7200 -0.3800 0.0000 C 0 0 0 0 0 0 -1.7100 -0.3800 0.0000 N 0 0 0 0 0 0 -2.2200 -1.2600 0.0000 C 0 0 0 0 0 0 -3.1800 -1.0500 0.0000 C 0 0 0 0 0 0 -3.3000 -0.0700 0.0000 C 0 0 0 0 0 0 -2.3800 0.3500 0.0000 C 0 0 0 0 0 0 -1.8200 -2.1900 0.0000 O 0 0 0 0 0 0 -0.2200 0.4700 0.0000 C 0 0 0 0 0 0 0.7900 0.4700 0.0000 C 0 0 0 0 0 0 1.2900 -0.3800 0.0000 C 0 0 0 0 0 0 0.7900 -1.2600 0.0000 C 0 0 0 0 0 0 -0.2200 -1.2600 0.0000 C 0 0 0 0 0 0 2.2900 -0.3800 0.0000 S 0 0 0 0 0 0 3.3000 -0.3800 0.0000 N 0 0 0 0 0 0 2.2900 -1.4000 0.0000 O 0 0 0 0 0 0 2.2900 0.6100 0.0000 O 0 0 0 0 0 0 -0.7100 1.3300 0.0000 N 0 0 0 0 0 0 -1.6900 1.3200 0.0000 O 0 0 0 0 0 0 -0.2000 2.1900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 12 2 0 2 3 1 0 2 6 1 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 1 0 8 9 2 0 8 17 1 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 13 15 2 0 13 16 2 0 17 18 2 0 17 19 1 0 M CHG 2 17 1 19 -1 M END > (4703) ST095171 > (4703) C10H11N3O5S > (4703) 285.280548095703 > (4703) > (4703) 59 > (4703) G > (4703) 9 > (4703) MyriaScreenII > (4703) http://myriascreen.com/ > (4703) c1(N2C(CCC2)=O)c(cc(S(N)(=O)=O)cc1)[N+](=O)[O-] > (4703) 3-nitro-4-(2-oxopyrrolidinyl)benzenesulfonamide > (4703) 8 > (4703) 4 > (4703) 1 > (4703) -2.95008683204651 > (4703) -8.28248485922813E-02 > (4703) 5 > (4703) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -0.4400 0.5000 0.0000 C 0 0 0 0 0 0 -0.4400 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.9800 0.0000 N 0 0 0 0 0 0 -2.1800 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1800 0.4800 0.0000 C 0 0 0 0 0 0 -1.3000 0.9900 0.0000 C 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 0.4400 1.0100 0.0000 C 0 0 0 0 0 0 1.3100 0.5000 0.0000 O 0 0 0 0 0 0 2.1800 1.0100 0.0000 C 0 0 0 0 0 0 0.4400 2.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 8 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 8 9 1 0 8 11 2 0 9 10 1 0 M END > (4704) ST095172 > (4704) C8H13NO2 > (4704) 155.196762084961 > (4704) HBr > (4704) 59 > (4704) H > (4704) 9 > (4704) MyriaScreenII > (4704) http://myriascreen.com/ > (4704) C=1(CN(CCC1)C)C(OC)=O > (4704) methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate > (4704) 3 > (4704) 4 > (4704) 2 > (4704) -2.93914413452148 > (4704) 0.866110384464264 > (4704) 2 > (4704) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 2.5300 2.5000 0.0000 C 0 0 0 0 0 0 2.0200 1.6400 0.0000 C 0 0 0 0 0 0 0.9900 1.6400 0.0000 N 0 0 0 0 0 0 0.4800 0.7800 0.0000 C 0 0 0 0 0 0 -0.5200 0.7800 0.0000 C 0 0 0 0 0 0 -1.0200 -0.1000 0.0000 C 0 0 0 0 0 0 -2.0300 -0.1000 0.0000 C 0 0 0 0 0 0 -2.5300 -0.9900 0.0000 N 0 0 0 0 0 0 -3.5300 -0.9900 0.0000 C 0 0 0 0 0 0 -4.0400 -1.8500 0.0000 C 0 0 0 0 0 0 -2.0300 -1.8500 0.0000 C 0 0 0 0 0 0 -2.4200 -2.5100 0.0000 C 0 0 0 0 0 0 -0.5200 -0.9900 0.0000 C 0 0 0 0 0 0 0.4800 -0.9900 0.0000 C 0 0 0 0 0 0 0.9900 -0.1300 0.0000 C 0 0 0 0 0 0 -1.0200 -1.8500 0.0000 O 0 0 0 0 0 0 2.5300 0.7700 0.0000 C 0 0 0 0 0 0 3.5300 0.7700 0.0000 C 0 0 0 0 0 0 4.0400 1.6400 0.0000 N 0 0 0 0 0 0 3.5300 2.5000 0.0000 C 0 0 0 0 0 0 4.0400 3.3800 0.0000 C 0 0 0 0 0 0 3.5300 4.2600 0.0000 C 0 0 0 0 0 0 2.5300 4.2600 0.0000 C 0 0 0 0 0 0 2.0200 3.3800 0.0000 C 0 0 0 0 0 0 4.0400 5.1600 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 20 1 0 1 24 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 6 7 1 0 6 13 2 0 7 8 1 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 1 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 M END > (4705) ST095174 > (4705) C20H22ClN3O > (4705) 355.867004394531 > (4705) > (4705) 59 > (4705) A > (4705) 10 > (4705) MyriaScreenII > (4705) http://myriascreen.com/ > (4705) c12c(Nc3cc(CN(CC)CC)c(O)cc3)ccnc1cc(Cl)cc2 > (4705) 2-[(diethylamino)methyl]-4-[(7-chloro(4-quinolyl))amino]phenol > (4705) 4 > (4705) 4 > (4705) 4 > (4705) -4.98705720901489 > (4705) 4.4748682975769 > (4705) 1 > (4705) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 0.3300 -0.2600 0.0000 N 0 0 0 0 0 0 0.0700 -1.2700 0.0000 C 0 0 0 0 0 0 -0.9200 -1.0000 0.0000 C 0 0 0 0 0 0 -0.6600 -0.0100 0.0000 C 0 0 0 0 0 0 -1.1400 0.8300 0.0000 O 0 0 0 0 0 0 -1.7600 -1.5100 0.0000 N 0 0 0 0 0 0 -2.6000 -0.9700 0.0000 C 0 0 0 0 0 0 -3.4500 -1.4600 0.0000 C 0 0 0 0 0 0 -4.3100 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3100 -0.0300 0.0000 C 0 0 0 0 0 0 -5.1500 0.4800 0.0000 C 0 0 0 0 0 0 -5.9900 -0.0100 0.0000 C 0 0 0 0 0 0 -5.9900 -0.9500 0.0000 C 0 0 0 0 0 0 -5.1500 -1.4400 0.0000 C 0 0 0 0 0 0 -3.4500 -2.4500 0.0000 O 0 0 0 0 0 0 -2.6000 -0.0100 0.0000 O 0 0 0 0 0 0 0.8000 -1.9900 0.0000 S 0 0 0 0 0 0 1.8100 -1.6900 0.0000 C 0 0 0 0 0 0 2.0600 -0.7800 0.0000 C 0 0 0 0 0 0 1.3200 -0.0300 0.0000 C 0 0 0 0 0 0 1.5900 0.9800 0.0000 C 0 0 0 0 0 0 0.8600 1.6800 0.0000 O 0 0 0 0 0 0 2.5800 1.2200 0.0000 O 0 0 0 0 0 0 3.1000 -0.5300 0.0000 C 0 0 0 0 0 0 3.4200 0.4500 0.0000 S 0 0 0 0 0 0 4.3800 0.6500 0.0000 C 0 0 0 0 0 0 4.7300 1.6000 0.0000 N 0 0 0 0 0 0 5.7100 1.6000 0.0000 N 0 0 0 0 0 0 5.9900 0.6700 0.0000 N 0 0 0 0 0 0 5.2200 0.0600 0.0000 N 0 0 0 0 0 0 4.1900 2.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 4 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 8 15 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 1 0 21 23 2 0 24 25 1 0 25 26 1 0 26 27 1 0 26 30 2 0 27 28 1 0 27 31 1 0 28 29 2 0 29 30 1 0 M END > (4706) ST095176 > (4706) C18H18N6O5S2 > (4706) 462.510345458984 > (4706) > (4706) 59 > (4706) B > (4706) 10 > (4706) MyriaScreenII > (4706) http://myriascreen.com/ > (4706) N12C(C(NC(C(c3ccccc3)O)=O)C2=O)SCC(=C1C(O)=O)CSc1n(nnn1)C > (4706) 7-(2-hydroxy-2-phenylacetylamino)-3-[(1-methyl(1,2,3,4-tetraazol-5-ylthio))met hyl]-6-oxo-2H,7H,7aH-azetidino[2,1-b]1,3-thiazine-4-carboxylic acid > (4706) 11 > (4706) 4 > (4706) 8 > (4706) -3.89568638801575 > (4706) 0.785322606563568 > (4706) 5 > (4706) 3 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 -0.7700 0.7600 0.0000 C 0 0 0 0 0 0 -1.5300 1.2200 0.0000 C 0 0 0 0 0 0 -1.4800 2.1900 0.0000 C 0 0 0 0 0 0 -2.3100 2.6400 0.0000 C 0 0 0 0 0 0 -3.1700 2.1700 0.0000 C 0 0 0 0 0 0 -3.2100 1.2400 0.0000 C 0 0 0 0 0 0 -2.3900 0.7500 0.0000 C 0 0 0 0 0 0 -2.0800 0.0400 0.0000 C 0 0 0 0 0 0 -2.8700 0.4700 0.0000 C 0 0 0 0 0 0 -3.7300 0.0400 0.0000 C 0 0 0 0 0 0 -3.7300 -0.9700 0.0000 C 0 0 0 0 0 0 -2.8700 -1.4700 0.0000 C 0 0 0 0 0 0 -2.0800 -0.9700 0.0000 C 0 0 0 0 0 0 -0.2200 0.4300 0.0000 C 0 0 0 0 0 0 -0.2600 -0.2400 0.0000 C 0 0 0 0 0 0 0.5100 -0.7600 0.0000 N 0 0 0 0 0 0 0.4000 -1.7400 0.0000 C 0 0 0 0 0 0 1.1700 -2.3100 0.0000 C 0 0 0 0 0 0 2.0700 -1.9200 0.0000 C 0 0 0 0 0 0 2.1700 -0.9300 0.0000 C 0 0 0 0 0 0 1.3700 -0.3700 0.0000 C 0 0 0 0 0 0 1.9700 -2.8200 0.0000 C 0 0 0 0 0 0 2.7700 -3.4100 0.0000 C 0 0 0 0 0 0 2.6700 -4.3800 0.0000 C 0 0 0 0 0 0 1.7700 -4.7800 0.0000 C 0 0 0 0 0 0 1.0200 -4.2100 0.0000 C 0 0 0 0 0 0 1.1200 -3.2400 0.0000 C 0 0 0 0 0 0 1.6700 -5.7500 0.0000 Cl 0 0 0 0 0 0 2.9500 -2.0100 0.0000 O 0 0 0 0 0 0 -0.7700 2.7400 0.0000 C 0 0 0 0 0 0 0.0200 3.2100 0.0000 N 0 0 0 0 0 0 1.1800 2.5900 0.0000 C 0 0 0 0 0 0 -0.0100 4.4400 0.0000 C 0 0 0 0 0 0 -1.5900 3.2100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 14 1 0 1 30 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 22 1 0 19 29 1 0 20 21 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 28 1 0 26 27 2 0 30 31 1 0 30 34 2 0 31 32 1 0 31 33 1 0 M END > (4707) ST095179 > (4707) C29H33ClN2O2 > (4707) 477.045989990234 > (4707) HCl > (4707) 59 > (4707) C > (4707) 10 > (4707) MyriaScreenII > (4707) http://myriascreen.com/ > (4707) C(c1ccccc1)(c1ccccc1)(CCN1CCC(c2ccc(Cl)cc2)(O)CC1)C(N(C)C)=O > (4707) 4-[4-(4-chlorophenyl)-4-hydroxypiperidyl]-N,N-dimethyl-2,2-diphenylbutanamide > (4707) 4 > (4707) 3 > (4707) 4 > (4707) -6.45255661010742 > (4707) 7.16904640197754 > (4707) 2 > (4707) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.2100 0.0000 C 0 0 0 0 0 0 -0.2600 -0.2100 0.0000 C 0 0 0 0 0 0 0.2400 0.6600 0.0000 C 0 0 0 0 0 0 1.2400 0.6600 0.0000 C 0 0 0 0 0 0 1.7400 -0.2100 0.0000 C 0 0 0 0 0 0 1.2400 -1.0700 0.0000 C 0 0 0 0 0 0 0.2400 -1.0700 0.0000 C 0 0 0 0 0 0 -2.2600 -0.2100 0.0000 C 0 0 0 0 0 0 -2.7600 -1.0800 0.0000 C 0 0 0 0 0 0 -3.7600 -1.0800 0.0000 C 0 0 0 0 0 0 -4.2500 -0.2100 0.0000 C 0 0 0 0 0 0 -3.7500 0.6600 0.0000 C 0 0 0 0 0 0 -2.7500 0.6500 0.0000 C 0 0 0 0 0 0 -1.2600 0.7900 0.0000 C 0 0 0 0 0 0 -0.3900 1.2900 0.0000 O 0 0 0 0 0 0 -0.4000 2.2900 0.0000 C 0 0 0 0 0 0 0.4700 2.8000 0.0000 C 0 0 0 0 0 0 0.4600 3.8000 0.0000 N 0 0 0 0 0 0 1.3300 4.3000 0.0000 C 0 0 0 0 0 0 1.3200 5.3000 0.0000 C 0 0 0 0 0 0 -0.4100 4.2900 0.0000 C 0 0 0 0 0 0 -0.4100 5.3000 0.0000 C 0 0 0 0 0 0 0.4600 4.7900 0.0000 C 0 0 0 0 0 0 -1.5700 0.9700 0.0000 O 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 14 1 0 1 25 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 14 24 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 21 1 0 18 23 1 0 19 20 1 0 21 22 1 0 M CHG 1 18 1 M END > (4708) ST095181 > (4708) C21H34NO3 > (4708) 348.505889892578 > (4708) Br- > (4708) 59 > (4708) D > (4708) 10 > (4708) MyriaScreenII > (4708) http://myriascreen.com/ > (4708) c1(C(C2CCCCC2)(C(OCC[N+](CC)(CC)C)=O)O)ccccc1 > (4708) 2-(diethylmethylamino)ethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate > (4708) 4 > (4708) 4 > (4708) 9 > (4708) -3.51830816268921 > (4708) 2.79655504226685 > (4708) 3 > (4708) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.2900 -1.5000 0.0000 C 0 0 0 0 0 0 -1.1600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.1600 0.0000 0.0000 C 0 0 0 0 0 0 -0.3000 0.5000 0.0000 C 0 0 0 0 0 0 -0.3000 1.5000 0.0000 C 0 0 0 0 0 0 -1.1600 2.0000 0.0000 C 0 0 0 0 0 0 -2.0300 1.5000 0.0000 C 0 0 0 0 0 0 -2.0300 0.5000 0.0000 C 0 0 0 0 0 0 -1.1700 3.0000 0.0000 Cl 0 0 0 0 0 0 -2.0300 -1.5000 0.0000 O 0 0 0 0 0 0 0.7100 -1.4400 0.0000 C 0 0 0 0 0 0 1.0700 -2.3800 0.0000 C 0 0 0 0 0 0 0.2900 -3.0000 0.0000 O 0 0 0 0 0 0 -0.5600 -2.4500 0.0000 C 0 0 0 0 0 0 2.0300 -2.6400 0.0000 O 0 0 0 0 0 0 1.2600 -0.6100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 14 1 0 2 3 1 0 2 10 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 11 12 1 0 11 16 1 0 12 13 1 0 12 15 2 0 13 14 1 0 M END > (4709) ST095186 > (4709) C11H7ClO4 > (4709) 238.626876831055 > (4709) > (4709) 59 > (4709) E > (4709) 10 > (4709) MyriaScreenII > (4709) http://myriascreen.com/ > (4709) C1(C(c2ccc(Cl)cc2)=O)=C(C(=O)OC1)O > (4709) 4-[(4-chlorophenyl)carbonyl]-3-hydroxy-5-hydrofuran-2-one > (4709) 4 > (4709) 4 > (4709) 2 > (4709) -3.22253155708313 > (4709) 1.22054159641266 > (4709) 4 > (4709) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.1100 0.2900 0.0000 C 0 0 0 0 0 0 1.0700 0.5900 0.0000 C 0 0 0 0 0 0 1.3700 1.5500 0.0000 N 0 0 0 0 0 0 2.3600 1.5500 0.0000 N 0 0 0 0 0 0 2.6600 0.5800 0.0000 C 0 0 0 0 0 0 1.8500 -0.0100 0.0000 O 0 0 0 0 0 0 3.6900 0.3100 0.0000 S 0 0 0 0 0 0 -0.1000 -0.6700 0.0000 C 0 0 0 0 0 0 -1.0500 -0.9900 0.0000 C 0 0 0 0 0 0 -1.7800 -0.3100 0.0000 C 0 0 0 0 0 0 -1.5800 0.6600 0.0000 C 0 0 0 0 0 0 -0.6200 0.9600 0.0000 C 0 0 0 0 0 0 -2.7400 -0.6000 0.0000 C 0 0 0 0 0 0 -3.6900 -0.8800 0.0000 C 0 0 0 0 0 0 -2.4500 -1.5500 0.0000 C 0 0 0 0 0 0 -3.0200 0.3500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 12 2 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 13 15 1 0 13 16 1 0 M END > (4710) ST095188 > (4710) C12H14N2OS > (4710) 234.322036743164 > (4710) > (4710) 59 > (4710) F > (4710) 10 > (4710) MyriaScreenII > (4710) http://myriascreen.com/ > (4710) c1(c2n[nH]c(o2)=S)ccc(C(C)(C)C)cc1 > (4710) 5-[4-(tert-butyl)phenyl]-1,3,4-oxadiazoline-2-thione > (4710) 3 > (4710) 4 > (4710) 0 > (4710) -3.90904092788696 > (4710) 3.19647574424744 > (4710) 1 > (4710) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.8600 0.2500 0.0000 C 0 0 0 0 0 0 0.8600 -0.7700 0.0000 C 0 0 0 0 0 0 0.0000 -1.2800 0.0000 C 0 0 0 0 0 0 -0.8600 -0.7700 0.0000 C 0 0 0 0 0 0 -0.8600 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.7300 0.0000 O 0 0 0 0 0 0 -1.7200 0.7300 0.0000 C 0 0 0 0 0 0 -2.5800 0.2500 0.0000 C 0 0 0 0 0 0 -2.5800 -0.7700 0.0000 C 0 0 0 0 0 0 -1.7200 -1.2800 0.0000 C 0 0 0 0 0 0 -3.4400 -1.2800 0.0000 Cl 0 0 0 0 0 0 0.0000 -2.2800 0.0000 O 0 0 0 0 0 0 1.7200 0.7300 0.0000 C 0 0 0 0 0 0 1.7200 1.7600 0.0000 C 0 0 0 0 0 0 0.8700 2.2800 0.0000 Br 0 0 0 0 0 0 2.5800 2.2400 0.0000 C 0 0 0 0 0 0 3.4400 1.7600 0.0000 C 0 0 0 0 0 0 3.4400 0.7300 0.0000 C 0 0 0 0 0 0 2.5800 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 3 4 1 0 3 12 2 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 13 14 2 0 13 19 1 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (4711) ST095191 > (4711) C15H8BrClO2 > (4711) 335.584014892578 > (4711) > (4711) 59 > (4711) G > (4711) 10 > (4711) MyriaScreenII > (4711) http://myriascreen.com/ > (4711) c1(cc(=O)c2c(o1)ccc(c2)Cl)c1c(Br)cccc1 > (4711) 2-(2-bromophenyl)-6-chlorochromen-4-one > (4711) 2 > (4711) 4 > (4711) 1 > (4711) -4.52328491210938 > (4711) 4.28795862197876 > (4711) 2 > (4711) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.0000 0.7500 0.0000 O 0 0 0 0 0 0 -0.8600 0.2700 0.0000 C 0 0 0 0 0 0 -0.8600 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2600 0.0000 C 0 0 0 0 0 0 0.8600 -0.7500 0.0000 C 0 0 0 0 0 0 0.8600 0.2700 0.0000 C 0 0 0 0 0 0 1.7200 0.7500 0.0000 C 0 0 0 0 0 0 2.5800 0.2700 0.0000 C 0 0 0 0 0 0 3.4400 0.7500 0.0000 C 0 0 0 0 0 0 3.4400 1.7800 0.0000 C 0 0 0 0 0 0 2.5800 2.2600 0.0000 C 0 0 0 0 0 0 1.7200 1.7800 0.0000 C 0 0 0 0 0 0 0.0000 -2.2600 0.0000 O 0 0 0 0 0 0 -1.7200 -1.2600 0.0000 C 0 0 0 0 0 0 -2.5800 -0.7500 0.0000 C 0 0 0 0 0 0 -2.5800 0.2700 0.0000 C 0 0 0 0 0 0 -1.7200 0.7500 0.0000 C 0 0 0 0 0 0 -1.7200 1.7500 0.0000 Cl 0 0 0 0 0 0 -3.4400 -1.2600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 2 0 2 17 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 13 2 0 5 6 2 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 14 15 2 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 M END > (4712) ST095197 > (4712) C15H8Cl2O2 > (4712) 291.132720947266 > (4712) > (4712) 59 > (4712) H > (4712) 10 > (4712) MyriaScreenII > (4712) http://myriascreen.com/ > (4712) o1c2c(c(=O)cc1c1ccccc1)cc(cc2Cl)Cl > (4712) 6,8-dichloro-2-phenylchromen-4-one > (4712) 2 > (4712) 4 > (4712) 0 > (4712) -4.45145320892334 > (4712) 4.15184736251831 > (4712) 2 > (4712) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.4200 0.7300 0.0000 O 0 0 0 0 0 0 -1.2800 0.2500 0.0000 C 0 0 0 0 0 0 -1.2800 -0.7700 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2900 0.0000 C 0 0 0 0 0 0 0.4400 -0.7700 0.0000 C 0 0 0 0 0 0 0.4400 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7300 0.0000 C 0 0 0 0 0 0 1.3000 1.7600 0.0000 C 0 0 0 0 0 0 2.1600 2.2400 0.0000 C 0 0 0 0 0 0 3.0200 1.7600 0.0000 C 0 0 0 0 0 0 3.0200 0.7300 0.0000 C 0 0 0 0 0 0 2.1600 0.2500 0.0000 C 0 0 0 0 0 0 3.8700 2.2800 0.0000 Cl 0 0 0 0 0 0 -0.4200 -2.2800 0.0000 O 0 0 0 0 0 0 -2.1500 -1.2900 0.0000 C 0 0 0 0 0 0 -3.0100 -0.7700 0.0000 C 0 0 0 0 0 0 -3.0100 0.2500 0.0000 C 0 0 0 0 0 0 -2.1500 0.7300 0.0000 C 0 0 0 0 0 0 -2.1500 1.7300 0.0000 Br 0 0 0 0 0 0 -3.8700 -1.2900 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 2 0 2 18 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 14 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 15 16 2 0 16 17 1 0 16 20 1 0 17 18 2 0 18 19 1 0 M END > (4713) ST095198 > (4713) C15H7Br2ClO2 > (4713) 414.480072021484 > (4713) > (4713) 59 > (4713) A > (4713) 11 > (4713) MyriaScreenII > (4713) http://myriascreen.com/ > (4713) o1c2c(c(=O)cc1c1ccc(cc1)Cl)cc(cc2Br)Br > (4713) 6,8-dibromo-2-(4-chlorophenyl)chromen-4-one > (4713) 2 > (4713) 4 > (4713) 0 > (4713) -4.82192373275757 > (4713) 4.92127895355225 > (4713) 2 > (4713) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.8700 0.5100 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8600 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.5100 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 1.5100 0.0000 N 0 0 0 0 0 0 1.7300 3.0000 0.0000 O 0 0 0 0 0 0 -1.7300 0.0000 0.0000 O 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -3.0000 0.0000 N 0 0 0 0 0 0 -2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (4714) ST095203 > (4714) C12H16N2O2 > (4714) 220.27131652832 > (4714) > (4714) 59 > (4714) B > (4714) 11 > (4714) MyriaScreenII > (4714) http://myriascreen.com/ > (4714) c1c(ccc(c1)OC1CCNCC1)C(N)=O > (4714) 4-(4-piperidyloxy)benzamide > (4714) 4 > (4714) 4 > (4714) 1 > (4714) -3.04828453063965 > (4714) 0.959101855754852 > (4714) 2 > (4714) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 1 0 0 0 0 0999 V2000 1.5100 1.2900 0.0000 C 0 0 1 0 0 0 2.1600 1.2900 0.0000 H 0 0 0 0 0 0 0.5000 1.3000 0.0000 C 0 0 0 0 0 0 0.0000 0.4400 0.0000 N 0 0 0 0 0 0 0.5000 -0.4300 0.0000 C 0 0 0 0 0 0 1.5000 -0.4400 0.0000 C 0 0 0 0 0 0 2.0000 0.4300 0.0000 N 0 0 0 0 0 0 -1.0000 0.4400 0.0000 C 0 0 0 0 0 0 -1.5000 1.3100 0.0000 O 0 0 0 0 0 0 -1.5000 -0.4300 0.0000 C 0 0 0 0 0 0 -2.5000 -0.4200 0.0000 C 0 0 0 0 0 0 -3.0000 -1.2900 0.0000 C 0 0 0 0 0 0 -2.5000 -2.1600 0.0000 C 0 0 0 0 0 0 -1.5000 -2.1500 0.0000 C 0 0 0 0 0 0 -1.0000 -1.2900 0.0000 C 0 0 0 0 0 0 2.0100 2.1600 0.0000 C 0 0 0 0 0 0 2.6800 -1.7000 0.0000 Cl 0 0 0 0 0 0 1 2 1 6 1 3 1 0 1 7 1 0 1 16 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M CHG 2 7 1 17 -1 M END > (4715) ST095205 > (4715) C12H17ClN2O > (4715) 240.732559204102 > (4715) > (4715) 59 > (4715) C > (4715) 11 > (4715) MyriaScreenII > (4715) http://myriascreen.com/ > (4715) C1[C@H]([NH2+]CCN1C(=O)c1ccccc1)C.[Cl-] > (4715) (3R)-3-methylpiperazinyl phenyl ketone, chloride > (4715) 3 > (4715) 4 > (4715) 0 > (4715) -2.98216247558594 > (4715) 2.21908950805664 > (4715) 1 > (4715) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.4100 0.0000 C 0 0 0 0 0 0 -0.1100 -0.5400 0.0000 C 0 0 0 0 0 0 -0.8600 -1.1300 0.0000 N 0 0 0 0 0 0 -1.6800 -0.5400 0.0000 C 0 0 0 0 0 0 -1.3900 0.4100 0.0000 C 0 0 0 0 0 0 -2.1000 1.1300 0.0000 C 0 0 0 0 0 0 -3.0500 0.8700 0.0000 C 0 0 0 0 0 0 -3.3400 -0.0500 0.0000 C 0 0 0 0 0 0 -2.6600 -0.7600 0.0000 C 0 0 0 0 0 0 -0.8600 -2.1100 0.0000 C 0 0 0 0 0 0 0.2200 -0.6600 0.0000 O 0 0 0 0 0 0 -0.8800 1.3100 0.0000 C 0 0 0 0 0 0 -0.3800 2.1600 0.0000 C 0 0 0 0 0 0 -0.8200 3.0700 0.0000 C 0 0 0 0 0 0 -0.2300 3.9500 0.0000 C 0 0 0 0 0 0 -0.6500 4.8200 0.0000 C 0 0 0 0 0 0 -1.6900 4.9300 0.0000 C 0 0 0 0 0 0 -2.2100 4.1100 0.0000 C 0 0 0 0 0 0 -1.8300 3.1800 0.0000 C 0 0 0 0 0 0 -2.1600 5.8600 0.0000 F 0 0 0 0 0 0 0.6400 2.0800 0.0000 O 0 0 0 0 0 0 0.1200 1.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 1 22 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 12 13 1 0 13 14 1 0 13 21 2 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 M END > (4716) ST095464 > (4716) C17H14FNO3 > (4716) 299.301513671875 > (4716) > (4716) 59 > (4716) D > (4716) 11 > (4716) MyriaScreenII > (4716) http://myriascreen.com/ > (4716) C1(C(c2c(cccc2)N1C)(CC(c1ccc(cc1)F)=O)O)=O > (4716) 3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methylindolin-2-one > (4716) 4 > (4716) 4 > (4716) 3 > (4716) -3.89246106147766 > (4716) 2.09485507011414 > (4716) 3 > (4716) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.7300 -2.3500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.8500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.8500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.3500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.8500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.8500 0.0000 C 0 0 0 0 0 0 0.0000 -0.3500 0.0000 C 0 0 0 0 0 0 0.8700 -0.8500 0.0000 C 0 0 0 0 0 0 1.7300 -0.3500 0.0000 C 0 0 0 0 0 0 2.6000 -0.8500 0.0000 O 0 0 0 0 0 0 1.7300 0.6500 0.0000 N 0 0 0 0 0 0 0.8700 1.1500 0.0000 C 0 0 0 0 0 0 -0.0500 0.7400 0.0000 S 0 0 0 0 0 0 -0.7200 1.4900 0.0000 C 0 0 0 0 0 0 -0.2200 2.3500 0.0000 C 0 0 0 0 0 0 0.7600 2.1400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (4717) ST095467 > (4717) C12H18N2OS > (4717) 238.353805541992 > (4717) > (4717) 59 > (4717) E > (4717) 11 > (4717) MyriaScreenII > (4717) http://myriascreen.com/ > (4717) C1CCCC(C1)CCC(Nc1sccn1)=O > (4717) 3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide > (4717) 3 > (4717) 4 > (4717) 3 > (4717) -4.03323364257813 > (4717) 3.37334728240967 > (4717) 1 > (4717) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.1200 -4.0200 0.0000 C 0 0 0 0 0 0 0.1400 -3.8100 0.0000 C 0 0 0 0 0 0 -0.1700 -2.8700 0.0000 C 0 0 0 0 0 0 0.4900 -2.1200 0.0000 C 0 0 0 0 0 0 1.4700 -2.3300 0.0000 C 0 0 0 0 0 0 1.7800 -3.2700 0.0000 C 0 0 0 0 0 0 0.1900 -1.1800 0.0000 O 0 0 0 0 0 0 0.8500 -0.4300 0.0000 C 0 0 0 0 0 0 0.5400 0.5200 0.0000 C 0 0 0 0 0 0 1.2200 1.2600 0.0000 C 0 0 0 0 0 0 0.9000 2.2100 0.0000 N 0 0 0 0 0 0 1.5000 3.0300 0.0000 C 0 0 0 0 0 0 0.9000 3.8400 0.0000 N 0 0 0 0 0 0 -0.0500 3.5200 0.0000 C 0 0 0 0 0 0 -0.0500 2.5200 0.0000 C 0 0 0 0 0 0 -0.9200 2.0200 0.0000 C 0 0 0 0 0 0 -1.7800 2.5200 0.0000 C 0 0 0 0 0 0 -1.7800 3.5200 0.0000 C 0 0 0 0 0 0 -0.9200 4.0200 0.0000 C 0 0 0 0 0 0 -0.4300 0.7200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 20 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (4718) ST095468 > (4718) C16H16N2O2 > (4718) 268.315307617188 > (4718) > (4718) 59 > (4718) F > (4718) 11 > (4718) MyriaScreenII > (4718) http://myriascreen.com/ > (4718) c1ccc(OCC(Cn2cnc3c2cccc3)O)cc1 > (4718) 1-benzimidazolyl-3-phenoxypropan-2-ol > (4718) 4 > (4718) 4 > (4718) 5 > (4718) -4.32058048248291 > (4718) 3.52940320968628 > (4718) 2 > (4718) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.2400 2.2500 0.0000 C 0 0 0 0 0 0 -2.2400 1.2500 0.0000 C 0 0 0 0 0 0 -1.3800 0.7500 0.0000 C 0 0 0 0 0 0 -0.5100 1.2500 0.0000 C 0 0 0 0 0 0 -0.5100 2.2500 0.0000 C 0 0 0 0 0 0 -1.3800 2.7500 0.0000 C 0 0 0 0 0 0 0.3500 2.7500 0.0000 N 0 0 0 0 0 0 1.2200 2.2500 0.0000 C 0 0 0 0 0 0 1.2200 1.2500 0.0000 C 0 0 0 0 0 0 0.3500 0.7500 0.0000 C 0 0 0 0 0 0 0.3500 -0.2500 0.0000 C 0 0 0 0 0 0 -0.5200 -0.7500 0.0000 C 0 0 0 0 0 0 -0.5200 -1.7500 0.0000 C 0 0 0 0 0 0 0.3500 -2.2500 0.0000 C 0 0 0 0 0 0 1.2200 -1.7400 0.0000 C 0 0 0 0 0 0 1.2100 -0.7400 0.0000 C 0 0 0 0 0 0 0.3500 -3.2500 0.0000 F 0 0 0 0 0 0 2.0900 0.7500 0.0000 C 0 0 0 0 0 0 2.0900 -0.2500 0.0000 O 0 0 0 0 0 0 2.9500 -0.7500 0.0000 C 0 0 0 0 0 0 2.9500 -1.7500 0.0000 C 0 0 0 0 0 0 2.9500 1.2500 0.0000 O 0 0 0 0 0 0 2.0800 2.7500 0.0000 C 0 0 0 0 0 0 -1.3800 -0.2500 0.0000 O 0 0 0 0 0 0 -2.2400 3.2500 0.0000 C 0 0 0 0 0 0 -2.9500 1.5400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 25 1 0 1 26 1 0 2 3 1 0 3 4 1 0 3 24 2 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 23 1 0 9 10 1 0 9 18 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 1 0 M END > (4719) ST095470 > (4719) C21H24FNO3 > (4719) 357.424896240234 > (4719) > (4719) 59 > (4719) G > (4719) 11 > (4719) MyriaScreenII > (4719) http://myriascreen.com/ > (4719) C1(CC(C=2C(C(C(OCC)=O)=C(NC2C1)C)c1ccc(cc1)F)=O)(C)C > (4719) ethyl 4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3 -carboxylate > (4719) 4 > (4719) 4 > (4719) 3 > (4719) -5.13720798492432 > (4719) 5.21578359603882 > (4719) 3 > (4719) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 0.4400 0.1000 0.0000 N 0 0 0 0 0 0 0.4300 1.1000 0.0000 C 0 0 0 0 0 0 -0.4400 1.6000 0.0000 N 0 0 0 0 0 0 -1.3000 1.0900 0.0000 C 0 0 0 0 0 0 -1.3000 0.0900 0.0000 C 0 0 0 0 0 0 -0.4300 -0.4100 0.0000 C 0 0 0 0 0 0 -0.4300 -1.4100 0.0000 N 0 0 0 0 0 0 -1.2900 -1.9100 0.0000 C 0 0 0 0 0 0 -2.2100 -1.5000 0.0000 C 0 0 0 0 0 0 -2.8700 -2.2400 0.0000 C 0 0 0 0 0 0 -2.3800 -3.1100 0.0000 C 0 0 0 0 0 0 -1.4000 -2.9000 0.0000 C 0 0 0 0 0 0 -2.1600 -0.4100 0.0000 C 0 0 0 0 0 0 -3.0300 0.0900 0.0000 C 0 0 0 0 0 0 -3.0300 1.0900 0.0000 C 0 0 0 0 0 0 -2.1600 1.5900 0.0000 C 0 0 0 0 0 0 1.2900 1.6000 0.0000 N 0 0 0 0 0 0 1.3000 2.6100 0.0000 C 0 0 0 0 0 0 2.1600 3.1100 0.0000 C 0 0 0 0 0 0 3.0200 2.6000 0.0000 N 0 0 0 0 0 0 3.0200 1.6000 0.0000 C 0 0 0 0 0 0 2.1600 1.1100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 13 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (4720) ST095471 > (4720) C17H23N5 > (4720) 297.4033203125 > (4720) > (4720) 59 > (4720) H > (4720) 11 > (4720) MyriaScreenII > (4720) http://myriascreen.com/ > (4720) n1c(nc2c(c1NC1CCCC1)cccc2)N1CCNCC1 > (4720) cyclopentyl(2-piperazinylquinazolin-4-yl)amine > (4720) 5 > (4720) 4 > (4720) 1 > (4720) -3.91533493995667 > (4720) 1.70820295810699 > (4720) 0 > (4720) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 0.4800 0.7600 0.0000 C 0 0 0 0 0 0 -0.3900 0.2500 0.0000 C 0 0 0 0 0 0 -0.3900 -0.7500 0.0000 C 0 0 0 0 0 0 0.4700 -1.2500 0.0000 C 0 0 0 0 0 0 1.3400 -0.7500 0.0000 C 0 0 0 0 0 0 1.3400 0.2500 0.0000 C 0 0 0 0 0 0 2.2100 0.7600 0.0000 N 0 0 0 0 0 0 -1.2500 -1.2500 0.0000 C 0 0 0 0 0 0 -1.5100 -2.2100 0.0000 O 0 0 0 0 0 0 -0.5500 -2.4700 0.0000 C 0 0 0 0 0 0 -2.2100 -0.9900 0.0000 O 0 0 0 0 0 0 0.4800 1.7600 0.0000 C 0 0 0 0 0 0 -0.2300 2.4700 0.0000 O 0 0 0 0 0 0 -0.9400 1.7600 0.0000 C 0 0 0 0 0 0 1.1800 2.4700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 12 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 8 11 2 0 9 10 1 0 12 13 1 0 12 15 2 0 13 14 1 0 M END > (4721) S742295 > (4721) C10H15NO4 > (4721) 213.233444213867 > (4721) > (4721) 60 > (4721) A > (4721) 2 > (4721) MyriaScreenII > (4721) http://myriascreen.com/ > (4721) C=1(CC(CCC1N)C(OC)=O)C(OC)=O > (4721) methyl 2-amino-5-(methoxycarbonyl)cyclohex-1-enecarboxylate > (4721) 5 > (4721) 4 > (4721) 4 > (4721) -3.25889039039612 > (4721) 1.62911069393158 > (4721) 4 > (4721) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -0.7600 -0.5500 0.0000 N 0 0 0 0 0 0 0.1700 -0.0300 0.0000 C 0 0 0 0 0 0 0.8300 -0.4100 0.0000 C 0 0 0 0 0 0 0.8300 -1.2100 0.0000 O 0 0 0 0 0 0 1.8300 -0.4100 0.0000 O 0 0 0 0 0 0 2.8300 -0.4100 0.0000 C 0 0 0 0 0 0 2.8300 0.4100 0.0000 C 0 0 0 0 0 0 2.8300 -1.2400 0.0000 C 0 0 0 0 0 0 3.8400 -0.4100 0.0000 C 0 0 0 0 0 0 0.1700 0.8300 0.0000 C 0 0 0 0 0 0 -1.6600 0.8300 0.0000 C 0 0 0 0 0 0 -1.6600 -0.0300 0.0000 C 0 0 0 0 0 0 -3.0400 -0.7300 0.0000 C 0 0 0 0 0 0 -2.3900 1.2400 0.0000 O 0 0 0 0 0 0 -3.8400 1.2400 0.0000 C 0 0 0 0 0 0 0.8300 1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 3 1 0 2 10 2 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 10 11 1 0 10 16 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 M END > (4722) S745960 > (4722) C12H19NO3 > (4722) 225.287796020508 > (4722) > (4722) 60 > (4722) B > (4722) 2 > (4722) MyriaScreenII > (4722) http://myriascreen.com/ > (4722) [nH]1c(c(c(c1C(=O)OC(C)(C)C)C)OC)C > (4722) tert-butyl 4-methoxy-3,5-dimethylpyrrole-2-carboxylate > (4722) 4 > (4722) 4 > (4722) 3 > (4722) -3.70677781105042 > (4722) 2.6300835609436 > (4722) 3 > (4722) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.1600 0.8500 0.0000 C 0 0 0 0 0 0 -2.1600 1.7000 0.0000 O 0 0 0 0 0 0 -2.1600 0.2800 0.0000 C 0 0 0 0 0 0 -1.2800 -0.2100 0.0000 C 0 0 0 0 0 0 -0.6000 0.1800 0.0000 C 0 0 0 0 0 0 -0.6000 -0.7800 0.0000 O 0 0 0 0 0 0 0.4300 0.1800 0.0000 N 0 0 0 0 0 0 1.1000 0.5700 0.0000 C 0 0 0 0 0 0 1.1000 1.5200 0.0000 N 0 0 0 0 0 0 3.0100 1.5200 0.0000 C 0 0 0 0 0 0 3.0100 0.6000 0.0000 C 0 0 0 0 0 0 2.0200 0.0400 0.0000 S 0 0 0 0 0 0 -1.2800 -1.2400 0.0000 C 0 0 0 0 0 0 -2.1600 -1.7000 0.0000 C 0 0 0 0 0 0 -3.0100 -1.2400 0.0000 C 0 0 0 0 0 0 -3.0100 -0.2100 0.0000 C 0 0 0 0 0 0 -1.1300 0.8500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 17 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 13 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (4723) S746541 > (4723) C11H12N2O3S > (4723) 252.293960571289 > (4723) > (4723) 60 > (4723) C > (4723) 2 > (4723) MyriaScreenII > (4723) http://myriascreen.com/ > (4723) C(=O)(C1C(C(=O)Nc2nccs2)CC=CC1)O > (4723) 6-(N-(1,3-thiazol-2-yl)carbamoyl)cyclohex-3-enecarboxylic acid > (4723) 5 > (4723) 4 > (4723) 3 > (4723) -3.37806344032288 > (4723) 1.80356514453888 > (4723) 3 > (4723) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.4300 -0.9000 0.0000 C 0 0 0 0 0 0 0.4300 0.1000 0.0000 C 0 0 0 0 0 0 -0.4400 0.6000 0.0000 N 0 0 0 0 0 0 -0.4400 1.6000 0.0000 C 0 0 0 0 0 0 0.4300 2.1000 0.0000 C 0 0 0 0 0 0 0.4300 3.1000 0.0000 C 0 0 0 0 0 0 -0.4300 3.6000 0.0000 C 0 0 0 0 0 0 -1.3000 3.1000 0.0000 C 0 0 0 0 0 0 -1.3000 2.1000 0.0000 C 0 0 0 0 0 0 -0.4300 4.6100 0.0000 Cl 0 0 0 0 0 0 1.3000 3.6000 0.0000 Cl 0 0 0 0 0 0 -0.4400 -1.4000 0.0000 C 0 0 0 0 0 0 -0.4400 -2.4000 0.0000 C 0 0 0 0 0 0 0.4200 -2.9000 0.0000 C 0 0 0 0 0 0 1.2900 -2.4000 0.0000 C 0 0 0 0 0 0 1.2900 -1.4000 0.0000 C 0 0 0 0 0 0 0.4200 -3.9000 0.0000 N 0 0 0 0 0 0 -0.2800 -4.6000 0.0000 C 0 0 0 0 0 0 1.1300 -4.6100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 16 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 10 1 0 8 9 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 17 19 1 0 M END > (4724) S746754 > (4724) C15H16Cl2N2 > (4724) 295.210906982422 > (4724) > (4724) 60 > (4724) D > (4724) 2 > (4724) MyriaScreenII > (4724) http://myriascreen.com/ > (4724) c1(CNc2cc(c(cc2)Cl)Cl)ccc(cc1)N(C)C > (4724) (4-{[(3,4-dichlorophenyl)amino]methyl}phenyl)dimethylamine > (4724) 2 > (4724) 4 > (4724) 1 > (4724) -4.99310493469238 > (4724) 5.72892665863037 > (4724) 0 > (4724) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -1.1600 0.7700 0.0000 C 0 0 0 0 0 0 -1.1600 -0.1800 0.0000 C 0 0 0 0 0 0 -1.9900 -0.6600 0.0000 C 0 0 0 0 0 0 -2.8100 -0.1800 0.0000 C 0 0 0 0 0 0 -2.8100 0.7700 0.0000 C 0 0 0 0 0 0 -1.9900 1.2500 0.0000 C 0 0 0 0 0 0 -1.9900 -1.6100 0.0000 C 0 0 0 0 0 0 -0.3300 -0.6600 0.0000 O 0 0 0 0 0 0 -0.3300 1.2500 0.0000 C 0 0 0 0 0 0 1.0700 0.4500 0.0000 C 0 0 0 0 0 0 1.9800 0.6900 0.0000 C 0 0 0 0 0 0 2.8100 0.2200 0.0000 O 0 0 0 0 0 0 1.7400 1.6100 0.0000 O 0 0 0 0 0 0 1.3100 -0.4700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 2 0 2 8 1 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 1 0 11 13 2 0 M END > (4725) S749753 > (4725) C10H13NO3 > (4725) 195.218154907227 > (4725) > (4725) 60 > (4725) E > (4725) 2 > (4725) MyriaScreenII > (4725) http://myriascreen.com/ > (4725) c1(c(c(ccc1)C)O)CC(C(O)=O)N > (4725) 2-amino-3-(2-hydroxy-3-methylphenyl)propanoic acid > (4725) 4 > (4725) 4 > (4725) 5 > (4725) -2.76230072975159 > (4725) 0.91563880443573 > (4725) 3 > (4725) 4 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 -1.0900 -1.0500 0.0000 C 0 0 0 0 0 0 -1.0900 0.0300 0.0000 C 0 0 0 0 0 0 -0.1500 0.5800 0.0000 C 0 0 0 0 0 0 0.7900 0.0300 0.0000 N 0 0 0 0 0 0 0.7900 -1.0500 0.0000 C 0 0 0 0 0 0 -0.1500 -1.6000 0.0000 N 0 0 0 0 0 0 1.7300 -1.6000 0.0000 O 0 0 0 0 0 0 -0.1600 1.6700 0.0000 C 0 0 0 0 0 0 -1.3100 -1.6700 0.0000 C 0 0 0 0 0 0 -1.7300 -0.9400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 1 0 1 10 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 1 0 5 7 2 0 M END > (4726) S756296 > (4726) C7H12N2O > (4726) 140.185165405273 > (4726) > (4726) 60 > (4726) F > (4726) 2 > (4726) MyriaScreenII > (4726) http://myriascreen.com/ > (4726) C1(CC(=NC(N1)=O)C)(C)C > (4726) 4,4,6-trimethyl-3,4,5-trihydropyrimidin-2-one > (4726) 3 > (4726) 4 > (4726) 0 > (4726) -2.89130806922913 > (4726) 1.18817138671875 > (4726) 1 > (4726) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -3.3800 0.1800 0.0000 N 0 0 0 0 0 0 -2.5400 0.6600 0.0000 C 0 0 0 0 0 0 -1.7100 0.1700 0.0000 C 0 0 0 0 0 0 0.2900 0.1700 0.0000 N 0 0 0 0 0 0 0.2900 -0.7200 0.0000 C 0 0 0 0 0 0 -0.7700 -1.3300 0.0000 N 0 0 0 0 0 0 -1.7100 -0.7900 0.0000 C 0 0 0 0 0 0 -2.5400 -1.2700 0.0000 N 0 0 0 0 0 0 -3.3800 -0.7900 0.0000 C 0 0 0 0 0 0 -2.5400 1.3500 0.0000 S 0 0 0 0 0 0 -1.6900 1.8300 0.0000 C 0 0 0 0 0 0 -0.8500 1.3500 0.0000 C 0 0 0 0 0 0 0.0000 1.8300 0.0000 C 0 0 0 0 0 0 0.8400 1.3500 0.0000 C 0 0 0 0 0 0 1.6900 1.8300 0.0000 C 0 0 0 0 0 0 2.5300 1.3500 0.0000 C 0 0 0 0 0 0 3.3800 1.8300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 9 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 7 2 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (4727) S756695 > (4727) C12H18N4S > (4727) 250.367874145508 > (4727) > (4727) 60 > (4727) G > (4727) 2 > (4727) MyriaScreenII > (4727) http://myriascreen.com/ > (4727) n1c(c2nc[nH]c2nc1)SCCCCCCC > (4727) 6-heptylthiopurine > (4727) 4 > (4727) 4 > (4727) 7 > (4727) -4.00790309906006 > (4727) 2.88011050224304 > (4727) 0 > (4727) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 0.9100 -0.7800 0.0000 C 0 0 0 0 0 0 0.0300 -0.2600 0.0000 C 0 0 0 0 0 0 0.0300 0.7700 0.0000 C 0 0 0 0 0 0 -0.8400 1.3000 0.0000 C 0 0 0 0 0 0 -1.7400 0.7900 0.0000 C 0 0 0 0 0 0 -1.7600 -0.2300 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7600 0.0000 C 0 0 0 0 0 0 -2.6300 1.3200 0.0000 O 0 0 0 0 0 0 -0.8200 2.3300 0.0000 C 0 0 0 0 0 0 0.9300 1.2800 0.0000 C 0 0 0 0 0 0 1.8200 0.7500 0.0000 C 0 0 0 0 0 0 1.8100 -0.2800 0.0000 C 0 0 0 0 0 0 2.6100 -0.7700 0.0000 C 0 0 0 0 0 0 2.6300 -1.8000 0.0000 C 0 0 0 0 0 0 1.8000 -2.3300 0.0000 C 0 0 0 0 0 0 0.9100 -1.8100 0.0000 C 0 0 0 0 0 0 2.3500 0.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 16 1 0 2 3 1 0 2 7 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 2 0 6 7 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (4728) S756903 > (4728) C16H22O > (4728) 230.350082397461 > (4728) > (4728) 60 > (4728) H > (4728) 2 > (4728) MyriaScreenII > (4728) http://myriascreen.com/ > (4728) C1C2C3C(=C(C(CC3)=O)C)C=CC2(CCC1)C > (4728) 1,8a-dimethyl-3,4,5,6,7,8,4a,4b,8a-nonahydrophenanthren-2-one > (4728) 1 > (4728) 4 > (4728) 0 > (4728) -4.80729866027832 > (4728) 5.54705858230591 > (4728) 1 > (4728) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 16 0 0 0 0 0 0 0 0999 V2000 0.2300 0.1400 0.0000 C 0 0 0 0 0 0 -0.1000 1.0200 0.0000 C 0 0 0 0 0 0 0.8300 0.7100 0.0000 C 0 0 0 0 0 0 0.6900 -1.1300 0.0000 O 0 0 0 0 0 0 1.2100 -0.1900 0.0000 C 0 0 0 0 0 0 2.1000 0.3700 0.0000 C 0 0 0 0 0 0 1.6100 1.0500 0.0000 C 0 0 0 0 0 0 1.6400 -0.5900 0.0000 C 0 0 0 0 0 0 -1.2200 0.8900 0.0000 C 0 0 0 0 0 0 -1.2500 -0.0900 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5900 0.0000 C 0 0 0 0 0 0 -0.4400 -1.3900 0.0000 O 0 0 0 0 0 0 -2.1000 -0.5500 0.0000 C 0 0 0 0 0 0 -2.0500 1.3900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 9 10 1 0 9 14 2 0 10 11 1 0 10 13 1 0 11 12 2 0 M END > (4729) S757381 > (4729) C10H13NO3 > (4729) 195.218154907227 > (4729) > (4729) 60 > (4729) A > (4729) 3 > (4729) MyriaScreenII > (4729) http://myriascreen.com/ > (4729) C1(C2C(C3CCC2(O3)C)C(=O)N1C)=O > (4729) 1,4-dimethyl-10-oxa-4-azatricyclo[5.2.1.0<2,6>]decane-3,5-dione > (4729) 4 > (4729) 4 > (4729) 0 > (4729) -3.35315585136414 > (4729) 1.7606281042099 > (4729) 3 > (4729) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.4100 0.1400 0.0000 C 0 0 0 0 0 0 -0.5600 -1.2600 0.0000 C 0 0 0 0 0 0 -1.4100 -1.6400 0.0000 C 0 0 0 0 0 0 -1.7400 -2.5100 0.0000 O 0 0 0 0 0 0 -2.2800 -1.3100 0.0000 O 0 0 0 0 0 0 0.9600 -0.1500 0.0000 C 0 0 0 0 0 0 1.5900 0.5400 0.0000 C 0 0 0 0 0 0 1.5400 1.4700 0.0000 O 0 0 0 0 0 0 2.2800 -0.0800 0.0000 O 0 0 0 0 0 0 -0.1200 1.0300 0.0000 C 0 0 0 0 0 0 -0.8800 1.5700 0.0000 C 0 0 0 0 0 0 -1.6300 1.0300 0.0000 C 0 0 0 0 0 0 -1.3400 0.1400 0.0000 C 0 0 0 0 0 0 -0.8800 2.5100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 1 0 1 13 1 0 2 3 1 0 3 4 1 0 3 5 2 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 M END > (4730) S757802 > (4730) C10H16O4 > (4730) 200.234634399414 > (4730) > (4730) 60 > (4730) B > (4730) 3 > (4730) MyriaScreenII > (4730) http://myriascreen.com/ > (4730) C1(CC(O)=O)(CC(O)=O)CC(C)CC1 > (4730) 2-[1-(carboxymethyl)-3-methylcyclopentyl]acetic acid > (4730) 4 > (4730) 4 > (4730) 6 > (4730) -3.2587902545929 > (4730) 2.26855850219727 > (4730) 4 > (4730) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 1.4300 0.1200 0.0000 C 0 0 0 0 0 0 2.5500 -0.5000 0.0000 C 0 0 0 0 0 0 2.0200 -1.4000 0.0000 C 0 0 0 0 0 0 1.1300 -0.8700 0.0000 C 0 0 0 0 0 0 0.5800 -1.7700 0.0000 C 0 0 0 0 0 0 3.4500 -1.0300 0.0000 C 0 0 0 0 0 0 3.9800 -0.1300 0.0000 C 0 0 0 0 0 0 3.9900 -1.3500 0.0000 C 0 0 0 0 0 0 3.1300 -1.5700 0.0000 C 0 0 0 0 0 0 2.8700 0.0400 0.0000 O 0 0 0 0 0 0 0.5200 -0.3900 0.0000 C 0 0 0 0 0 0 -0.3800 0.1500 0.0000 C 0 0 0 0 0 0 -0.3700 1.2000 0.0000 C 0 0 0 0 0 0 0.5400 1.7000 0.0000 C 0 0 0 0 0 0 1.4400 1.1700 0.0000 C 0 0 0 0 0 0 -1.2600 1.7300 0.0000 C 0 0 0 0 0 0 -2.1800 1.2300 0.0000 C 0 0 0 0 0 0 -2.2000 0.1800 0.0000 C 0 0 0 0 0 0 -1.3100 -0.3600 0.0000 C 0 0 0 0 0 0 -3.0800 1.7700 0.0000 O 0 0 0 0 0 0 -3.9900 1.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 15 1 0 2 3 1 0 2 6 1 0 2 10 1 0 3 4 3 0 4 5 1 0 6 7 1 0 6 8 1 0 6 9 1 0 11 12 1 0 12 13 1 0 12 19 2 0 13 14 1 0 13 16 2 0 14 15 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 1 0 M END > (4731) S758558 > (4731) C19H22O2 > (4731) 282.382476806641 > (4731) > (4731) 60 > (4731) C > (4731) 3 > (4731) MyriaScreenII > (4731) http://myriascreen.com/ > (4731) c1(C(C#CC)(C(C)(C)C)O)cc2c(cc1)cc(cc2)OC > (4731) 3-(6-methoxy(2-naphthyl))-2,2-dimethylhex-4-yn-3-ol > (4731) 2 > (4731) 4 > (4731) 3 > (4731) -5.06200265884399 > (4731) 5.72053241729736 > (4731) 2 > (4731) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -0.7900 -0.3900 0.0000 C 0 0 0 0 0 0 -0.7900 0.6000 0.0000 C 0 0 0 0 0 0 -1.6500 1.1000 0.0000 C 0 0 0 0 0 0 -2.5200 0.6000 0.0000 C 0 0 0 0 0 0 -2.5200 -0.3900 0.0000 C 0 0 0 0 0 0 -1.6500 -0.8900 0.0000 C 0 0 0 0 0 0 -3.3900 1.0900 0.0000 Cl 0 0 0 0 0 0 0.0800 1.1100 0.0000 Cl 0 0 0 0 0 0 0.0800 -0.9000 0.0000 C 0 0 0 0 0 0 0.9500 -0.4000 0.0000 N 0 0 0 0 0 0 1.8200 -0.9000 0.0000 C 0 0 0 0 0 0 2.6800 -0.4000 0.0000 C 0 0 0 0 0 0 3.3900 -1.1100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 3 0 M END > (4732) S759120 > (4732) C10H9Cl2N > (4732) 214.093597412109 > (4732) > (4732) 60 > (4732) D > (4732) 3 > (4732) MyriaScreenII > (4732) http://myriascreen.com/ > (4732) c1(c(cc(cc1)Cl)Cl)CNCC#C > (4732) [(2,4-dichlorophenyl)methyl]prop-2-ynylamine > (4732) 1 > (4732) 4 > (4732) 3 > (4732) -3.72389245033264 > (4732) 3.06955409049988 > (4732) 0 > (4732) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.1700 0.9500 0.0000 C 0 0 0 0 0 0 -1.1700 1.7700 0.0000 O 0 0 0 0 0 0 -1.1700 0.3700 0.0000 C 0 0 0 0 0 0 -2.0300 0.8100 0.0000 C 0 0 0 0 0 0 -2.8900 0.3700 0.0000 C 0 0 0 0 0 0 -2.8900 -0.6300 0.0000 C 0 0 0 0 0 0 -2.0300 -1.1100 0.0000 C 0 0 0 0 0 0 -1.1700 -0.6300 0.0000 C 0 0 0 0 0 0 -0.2100 -1.1800 0.0000 C 0 0 0 0 0 0 -0.2100 -2.1500 0.0000 O 0 0 0 0 0 0 0.8200 -0.5600 0.0000 N 0 0 0 0 0 0 0.8200 0.3700 0.0000 C 0 0 0 0 0 0 1.1700 0.7100 0.0000 C 0 0 0 0 0 0 1.1700 1.6700 0.0000 C 0 0 0 0 0 0 2.0300 2.1500 0.0000 C 0 0 0 0 0 0 2.8900 1.6700 0.0000 C 0 0 0 0 0 0 2.8900 0.7100 0.0000 C 0 0 0 0 0 0 2.0300 0.2300 0.0000 C 0 0 0 0 0 0 1.6100 -1.3500 0.0000 C 0 0 0 0 0 0 -0.1400 0.9500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 20 1 0 3 4 1 0 3 8 1 0 3 12 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 19 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (4733) S760382 > (4733) C16H17NO3 > (4733) 271.31591796875 > (4733) > (4733) 60 > (4733) E > (4733) 3 > (4733) MyriaScreenII > (4733) http://myriascreen.com/ > (4733) C(=O)(C12CC=CCC1C(=O)N(C2c1ccccc1)C)O > (4733) 2-methyl-3-oxo-1-phenyl-1,4,7,3a,7a-pentahydroisoindol-7a-carboxylic acid > (4733) 4 > (4733) 4 > (4733) 2 > (4733) -4.40227556228638 > (4733) 4.23751974105835 > (4733) 3 > (4733) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -0.0300 -0.7000 0.0000 S 0 0 0 0 0 0 -0.8800 -0.2200 0.0000 C 0 0 0 0 0 0 -0.8800 0.7300 0.0000 C 0 0 0 0 0 0 0.9500 0.7300 0.0000 C 0 0 0 0 0 0 0.9500 -0.1200 0.0000 C 0 0 0 0 0 0 1.6000 -0.4900 0.0000 C 0 0 0 0 0 0 1.6000 -1.3100 0.0000 O 0 0 0 0 0 0 2.5800 -0.4900 0.0000 C 0 0 0 0 0 0 1.4900 1.3100 0.0000 O 0 0 0 0 0 0 -1.7300 1.2400 0.0000 C 0 0 0 0 0 0 -2.5800 0.7300 0.0000 C 0 0 0 0 0 0 -2.5800 -0.2200 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 13 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 8 1 0 10 11 2 0 11 12 1 0 12 13 2 0 M END > (4734) S760552 > (4734) C10H8O2S > (4734) 192.238327026367 > (4734) > (4734) 60 > (4734) F > (4734) 3 > (4734) MyriaScreenII > (4734) http://myriascreen.com/ > (4734) s1c2c(c(c1C(=O)C)O)cccc2 > (4734) 2-acetyl-3-hydroxybenzo[b]thiophene > (4734) 2 > (4734) 4 > (4734) 2 > (4734) -3.30908799171448 > (4734) 1.84721720218658 > (4734) 2 > (4734) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.0700 -0.9900 0.0000 N 0 0 0 0 0 0 -0.9700 -0.4900 0.0000 C 0 0 0 0 0 0 -0.9700 0.4900 0.0000 C 0 0 0 0 0 0 -1.7800 0.9900 0.0000 C 0 0 0 0 0 0 -2.6100 0.4900 0.0000 C 0 0 0 0 0 0 -2.6100 -0.4900 0.0000 C 0 0 0 0 0 0 -1.7800 -0.9900 0.0000 C 0 0 0 0 0 0 0.8000 0.4900 0.0000 C 0 0 0 0 0 0 0.8000 1.4600 0.0000 O 0 0 0 0 0 0 1.6400 0.9900 0.0000 C 0 0 0 0 0 0 2.6100 0.4200 0.0000 C 0 0 0 0 0 0 2.6100 -0.4200 0.0000 C 0 0 0 0 0 0 1.6800 -0.9500 0.0000 C 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.8400 -1.4600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 M END > (4735) S760633 > (4735) C12H13NO2 > (4735) 203.240753173828 > (4735) > (4735) 60 > (4735) G > (4735) 3 > (4735) MyriaScreenII > (4735) http://myriascreen.com/ > (4735) N1c2c(cccc2)C(=O)CCCCC1=O > (4735) 3H,4H,5H,6H-benzo[h]azonine-2,7-dione > (4735) 3 > (4735) 4 > (4735) 0 > (4735) -3.38052535057068 > (4735) 1.84667420387268 > (4735) 2 > (4735) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -3.8300 -1.1500 0.0000 N 0 0 0 0 0 0 -4.6400 -0.6600 0.0000 C 0 0 0 0 0 0 -4.6400 0.2800 0.0000 C 0 0 0 0 0 0 -2.9200 0.2800 0.0000 C 0 0 0 0 0 0 -2.9200 -0.6300 0.0000 C 0 0 0 0 0 0 -2.4000 0.7900 0.0000 C 0 0 0 0 0 0 -1.7200 0.0000 0.0000 C 0 0 0 0 0 0 -1.1800 0.7900 0.0000 N 0 0 0 0 0 0 -0.2500 -0.1600 0.0000 C 0 0 0 0 0 0 -0.2500 -1.1000 0.0000 O 0 0 0 0 0 0 0.3800 0.8500 0.0000 C 0 0 0 0 0 0 1.2300 -0.1100 0.0000 C 0 0 0 0 0 0 1.7800 0.8800 0.0000 C 0 0 0 0 0 0 2.4600 0.0300 0.0000 C 0 0 0 0 0 0 3.0600 0.7900 0.0000 C 0 0 0 0 0 0 3.0600 1.5700 0.0000 O 0 0 0 0 0 0 4.2800 0.7900 0.0000 C 0 0 0 0 0 0 4.7000 0.0500 0.0000 C 0 0 0 0 0 0 5.8000 0.0500 0.0000 C 0 0 0 0 0 0 6.2600 0.7900 0.0000 C 0 0 0 0 0 0 5.8000 1.5400 0.0000 C 0 0 0 0 0 0 4.7000 1.5400 0.0000 C 0 0 0 0 0 0 -5.4500 0.7300 0.0000 C 0 0 0 0 0 0 -6.2600 0.2800 0.0000 C 0 0 0 0 0 0 -6.2600 -0.6600 0.0000 C 0 0 0 0 0 0 -5.4500 -1.1500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 26 1 0 3 4 1 0 3 23 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (4736) S760919 > (4736) C22H24N2O2 > (4736) 348.444854736328 > (4736) > (4736) 60 > (4736) H > (4736) 3 > (4736) MyriaScreenII > (4736) http://myriascreen.com/ > (4736) [nH]1cc(c2c1cccc2)CCNC(=O)CCCCC(=O)c1ccccc1 > (4736) N-(2-indol-3-ylethyl)-6-oxo-6-phenylhexanamide > (4736) 4 > (4736) 4 > (4736) 8 > (4736) -4.99559879302979 > (4736) 4.48958015441895 > (4736) 2 > (4736) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.3000 0.8400 0.0000 S 0 0 0 0 0 0 1.1300 1.3200 0.0000 C 0 0 0 0 0 0 1.1500 2.3300 0.0000 C 0 0 0 0 0 0 2.0300 2.8100 0.0000 C 0 0 0 0 0 0 2.8800 2.2900 0.0000 C 0 0 0 0 0 0 2.8600 1.2900 0.0000 N 0 0 0 0 0 0 1.9900 0.8000 0.0000 C 0 0 0 0 0 0 -0.5700 0.3400 0.0000 N 0 0 0 0 0 0 -1.4400 0.8400 0.0000 C 0 0 0 0 0 0 -2.3000 0.3400 0.0000 C 0 0 0 0 0 0 -2.3000 -0.6700 0.0000 O 0 0 0 0 0 0 -1.4400 -1.1700 0.0000 C 0 0 0 0 0 0 -0.5700 -0.6700 0.0000 C 0 0 0 0 0 0 -0.1800 1.7200 0.0000 O 0 0 0 0 0 0 0.8000 -0.0200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 14 2 0 1 15 2 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (4737) S761036 > (4737) C9H12N2O3S > (4737) 228.271957397461 > (4737) > (4737) 60 > (4737) A > (4737) 4 > (4737) MyriaScreenII > (4737) http://myriascreen.com/ > (4737) S(c1cccnc1)(N1CCOCC1)(=O)=O > (4737) 4-(3-pyridylsulfonyl)morpholine > (4737) 5 > (4737) 4 > (4737) 1 > (4737) -2.75803923606873 > (4737) -0.77797257900238 > (4737) 3 > (4737) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 14 0 0 0 0 0 0 0 0999 V2000 0.3400 -1.2500 0.0000 N 0 0 0 0 0 0 0.3400 -0.5600 0.0000 C 0 0 0 0 0 0 -0.4700 -0.0900 0.0000 C 0 0 0 0 0 0 -0.4700 0.8200 0.0000 C 0 0 0 0 0 0 -1.2500 1.2500 0.0000 C 0 0 0 0 0 0 -2.0400 0.8200 0.0000 C 0 0 0 0 0 0 -2.0400 -0.0900 0.0000 C 0 0 0 0 0 0 -1.2500 -0.5600 0.0000 C 0 0 0 0 0 0 1.2200 0.8200 0.0000 C 0 0 0 0 0 0 1.2200 -0.0600 0.0000 C 0 0 0 0 0 0 2.0400 -0.5600 0.0000 C 0 0 0 0 0 0 2.0400 -1.2500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 12 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 2 0 11 12 1 0 M END > (4738) S761044 > (4738) C10H8N2 > (4738) 156.186996459961 > (4738) > (4738) 60 > (4738) B > (4738) 4 > (4738) MyriaScreenII > (4738) http://myriascreen.com/ > (4738) n1c2c3c(cccc3)Cc2c[nH]1 > (4738) indeno[3,2-c]pyrazole > (4738) 2 > (4738) 4 > (4738) 0 > (4738) -3.3743109703064 > (4738) 2.68340086936951 > (4738) 0 > (4738) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 1.3000 -0.1500 0.0000 C 0 0 0 0 0 0 0.4000 -0.5900 0.0000 C 0 0 0 0 0 0 -0.1800 -1.4000 0.0000 C 0 0 0 0 0 0 -1.1200 -1.1000 0.0000 C 0 0 0 0 0 0 -1.1200 -0.0900 0.0000 C 0 0 0 0 0 0 -0.1800 0.2100 0.0000 N 0 0 0 0 0 0 -1.9900 0.4000 0.0000 C 0 0 0 0 0 0 -2.8600 -0.1000 0.0000 C 0 0 0 0 0 0 -2.8600 -1.0900 0.0000 C 0 0 0 0 0 0 -1.9900 -1.5900 0.0000 C 0 0 0 0 0 0 2.3100 -0.2200 0.0000 C 0 0 0 0 0 0 2.8600 0.6200 0.0000 C 0 0 0 0 0 0 2.4200 1.5200 0.0000 C 0 0 0 0 0 0 1.4200 1.5900 0.0000 C 0 0 0 0 0 0 0.8600 0.7600 0.0000 C 0 0 0 0 0 0 1.3100 -1.1400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 15 1 0 1 16 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (4739) S761699 > (4739) C15H19N > (4739) 213.322601318359 > (4739) > (4739) 60 > (4739) C > (4739) 4 > (4739) MyriaScreenII > (4739) http://myriascreen.com/ > (4739) C1(c2cc3ccccc3[nH]2)(CCCCC1)C > (4739) 2-(methylcyclohexyl)indole > (4739) 1 > (4739) 4 > (4739) 1 > (4739) -4.86082744598389 > (4739) 5.90205430984497 > (4739) 0 > (4739) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.8300 1.9600 0.0000 C 0 0 0 0 0 0 -0.0700 1.5300 0.0000 C 0 0 0 0 0 0 -0.3000 0.5500 0.0000 C 0 0 0 0 0 0 0.3300 -0.2300 0.0000 C 0 0 0 0 0 0 -0.1700 -1.1000 0.0000 C 0 0 0 0 0 0 0.3300 -1.9600 0.0000 C 0 0 0 0 0 0 1.3300 -1.9600 0.0000 C 0 0 0 0 0 0 1.8300 -1.1000 0.0000 C 0 0 0 0 0 0 1.3300 -0.2300 0.0000 C 0 0 0 0 0 0 1.9500 0.5500 0.0000 S 0 0 0 0 0 0 1.7300 1.5300 0.0000 C 0 0 0 0 0 0 -1.2700 0.3300 0.0000 N 0 0 0 0 0 0 -1.9500 1.0600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 M END > (4740) S762202 > (4740) C10H11NOS > (4740) 193.269485473633 > (4740) > (4740) 60 > (4740) D > (4740) 4 > (4740) MyriaScreenII > (4740) http://myriascreen.com/ > (4740) C1C\C(c2ccccc2SC1)=N/O > (4740) 5-(hydroxyimino)-2H,3H,4H-benzo[f]thiepin > (4740) 2 > (4740) 4 > (4740) 1 > (4740) -3.77320599555969 > (4740) 3.42327880859375 > (4740) 1 > (4740) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -0.8500 -0.5600 0.0000 C 0 0 0 0 0 0 0.0200 -0.0800 0.0000 C 0 0 0 0 0 0 0.0200 0.9100 0.0000 C 0 0 0 0 0 0 0.8900 1.4100 0.0000 C 0 0 0 0 0 0 1.7500 0.9100 0.0000 C 0 0 0 0 0 0 1.7500 -0.0800 0.0000 C 0 0 0 0 0 0 0.8900 -0.5800 0.0000 C 0 0 0 0 0 0 2.6100 -0.5800 0.0000 C 0 0 0 0 0 0 3.4700 -0.0800 0.0000 C 0 0 0 0 0 0 3.4700 0.9100 0.0000 C 0 0 0 0 0 0 2.6100 1.4100 0.0000 C 0 0 0 0 0 0 0.0200 2.0500 0.0000 O 0 0 0 0 0 0 0.9300 2.5400 0.0000 C 0 0 0 0 0 0 -1.3400 0.3100 0.0000 C 0 0 0 0 0 0 -2.3000 0.3700 0.0000 C 0 0 0 0 0 0 -2.7900 1.2500 0.0000 C 0 0 0 0 0 0 -2.3100 2.0500 0.0000 C 0 0 0 0 0 0 -1.3100 2.0400 0.0000 C 0 0 0 0 0 0 -0.8300 1.1700 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0500 0.0000 C 0 0 0 0 0 0 -2.5900 -0.5300 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0100 0.0000 C 0 0 0 0 0 0 -3.4800 -2.0200 0.0000 N 0 0 0 0 0 0 -2.6200 -2.5300 0.0000 C 0 0 0 0 0 0 -1.7400 -2.0500 0.0000 C 0 0 0 0 0 0 -0.3600 -1.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 20 1 0 1 26 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 12 1 0 4 5 1 0 5 6 2 0 5 11 1 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (4741) S762318 > (4741) C23H19NO2 > (4741) 341.409393310547 > (4741) > (4741) 60 > (4741) E > (4741) 4 > (4741) MyriaScreenII > (4741) http://myriascreen.com/ > (4741) c1(C(c2ccccc2)(c2ccncc2)O)c(cc2c(c1)cccc2)OC > (4741) (3-methoxy(2-naphthyl))phenyl-4-pyridylmethan-1-ol > (4741) 3 > (4741) 4 > (4741) 3 > (4741) -5.25826549530029 > (4741) 5.2444019317627 > (4741) 2 > (4741) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 11 0 0 0 0 0 0 0 0999 V2000 -2.1300 -0.3000 0.0000 S 0 0 0 0 0 0 -2.8100 0.0900 0.0000 C 0 0 0 0 0 0 -2.8100 0.7700 0.0000 C 0 0 0 0 0 0 -1.4500 0.7700 0.0000 N 0 0 0 0 0 0 -1.4500 0.1200 0.0000 C 0 0 0 0 0 0 -0.9300 -0.1700 0.0000 N 0 0 0 0 0 0 0.1700 -0.4800 0.0000 N 0 0 0 0 0 0 1.2700 -0.1700 0.0000 C 0 0 0 0 0 0 2.3700 -0.1700 0.0000 C 0 0 0 0 0 0 2.3700 -1.2700 0.0000 C 0 0 0 0 0 0 -3.8900 1.2700 0.0000 C 0 0 0 0 0 0 2.2000 -3.7600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 11 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 M END > (4742) S762512 > (4742) C7H12ClN3S > (4742) 205.711196899414 > (4742) > (4742) 60 > (4742) F > (4742) 4 > (4742) MyriaScreenII > (4742) http://myriascreen.com/ > (4742) s1cc(nc1N =C(\C)C)C.Cl > (4742) (4-methyl(1,3-thiazol-2-yl))(2-methyl-1-azaprop-1-enyl)amine, chloride > (4742) 3 > (4742) 4 > (4742) 0 > (4742) -3.51365685462952 > (4742) 2.57510900497437 > (4742) 0 > (4742) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.4200 0.2500 0.0000 C 0 0 0 0 0 0 0.4500 -0.2600 0.0000 C 0 0 0 0 0 0 1.3200 0.2300 0.0000 C 0 0 0 0 0 0 2.1100 -0.2500 0.0000 C 0 0 0 0 0 0 2.1300 -1.2600 0.0000 C 0 0 0 0 0 0 1.3100 -1.7700 0.0000 C 0 0 0 0 0 0 0.4500 -1.2700 0.0000 C 0 0 0 0 0 0 1.3300 -2.7800 0.0000 O 0 0 0 0 0 0 3.0200 -1.7400 0.0000 O 0 0 0 0 0 0 1.3300 1.2400 0.0000 C 0 0 0 0 0 0 0.4700 1.7500 0.0000 C 0 0 0 0 0 0 -0.4100 1.2600 0.0000 C 0 0 0 0 0 0 -1.2700 1.7700 0.0000 C 0 0 0 0 0 0 -2.1500 1.2800 0.0000 C 0 0 0 0 0 0 -2.1600 0.2800 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2400 0.0000 C 0 0 0 0 0 0 -3.0200 1.7900 0.0000 O 0 0 0 0 0 0 -1.2500 2.7800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 16 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 10 1 0 4 5 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 8 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 18 1 0 14 15 1 0 14 17 2 0 15 16 1 0 M END > (4743) S762784 > (4743) C15H20O3 > (4743) 248.322006225586 > (4743) > (4743) 60 > (4743) G > (4743) 4 > (4743) MyriaScreenII > (4743) http://myriascreen.com/ > (4743) C=12C(C3C(CC(C(C3)O)O)C=C2)CCC(C1C)=O > (4743) 6,7-dihydroxy-1-methyl-3,4,5,6,7,8,4a,4b,8a-nonahydrophenanthren-2-one > (4743) 3 > (4743) 4 > (4743) 2 > (4743) -3.7539210319519 > (4743) 2.4273362159729 > (4743) 3 > (4743) 2 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 -0.0100 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 -0.0100 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 2 0 M END > (4744) S763454 > (4744) C7H8O3 > (4744) 140.138717651367 > (4744) > (4744) 60 > (4744) H > (4744) 4 > (4744) MyriaScreenII > (4744) http://myriascreen.com/ > (4744) c1(c(cc(oc1=O)C)O)C > (4744) 4-hydroxy-3,6-dimethylpyran-2-one > (4744) 3 > (4744) 4 > (4744) 1 > (4744) -2.84294939041138 > (4744) 1.16045928001404 > (4744) 3 > (4744) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.3600 0.6600 0.0000 O 0 0 0 0 0 0 -2.6000 1.3000 0.0000 C 0 0 0 0 0 0 -2.7300 2.0900 0.0000 C 0 0 0 0 0 0 -4.4100 1.8000 0.0000 C 0 0 0 0 0 0 -4.2800 1.0200 0.0000 C 0 0 0 0 0 0 -2.0400 1.0800 0.0000 C 0 0 0 0 0 0 -1.1700 0.0000 0.0000 N 0 0 0 0 0 0 0.0300 -0.3800 0.0000 C 0 0 0 0 0 0 0.0300 -1.1400 0.0000 O 0 0 0 0 0 0 0.9800 -0.3800 0.0000 C 0 0 0 0 0 0 0.9800 0.3800 0.0000 O 0 0 0 0 0 0 1.9000 -0.7600 0.0000 N 0 0 0 0 0 0 2.5700 -1.9700 0.0000 C 0 0 0 0 0 0 2.9000 -2.2000 0.0000 C 0 0 0 0 0 0 1.9300 -2.1000 0.0000 O 0 0 0 0 0 0 1.3800 -2.9300 0.0000 C 0 0 0 0 0 0 1.7300 -3.6400 0.0000 C 0 0 0 0 0 0 3.2400 -2.9100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (4745) S764019 > (4745) C12H12N2O4 > (4745) 248.238357543945 > (4745) > (4745) 60 > (4745) A > (4745) 5 > (4745) MyriaScreenII > (4745) http://myriascreen.com/ > (4745) o1cccc1CNC(=O)C(=O)NCc1occc1 > (4745) N-(2-furylmethyl)-N'-(2-furylmethyl)ethane-1,2-diamide > (4745) 6 > (4745) 4 > (4745) 5 > (4745) -3.31096625328064 > (4745) 1.4631382226944 > (4745) 4 > (4745) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 1.4700 1.3200 0.0000 C 0 0 0 0 0 0 1.4500 0.3200 0.0000 C 0 0 0 0 0 0 0.5700 -0.1700 0.0000 C 0 0 0 0 0 0 -0.2800 0.3500 0.0000 C 0 0 0 0 0 0 -0.2600 1.3500 0.0000 N 0 0 0 0 0 0 0.6100 1.8300 0.0000 C 0 0 0 0 0 0 0.6400 2.8300 0.0000 O 0 0 0 0 0 0 -1.1200 1.8700 0.0000 C 0 0 0 0 0 0 -1.1600 -0.1300 0.0000 C 0 0 0 0 0 0 -1.1800 -1.1300 0.0000 C 0 0 0 0 0 0 -2.1800 -1.1100 0.0000 C 0 0 0 0 0 0 -2.2000 -2.1100 0.0000 C 0 0 0 0 0 0 -1.5100 -2.8300 0.0000 O 0 0 0 0 0 0 -3.2000 -2.0900 0.0000 O 0 0 0 0 0 0 2.3200 -0.2000 0.0000 C 0 0 0 0 0 0 3.1900 0.2900 0.0000 C 0 0 0 0 0 0 3.2000 1.2900 0.0000 C 0 0 0 0 0 0 2.3400 1.8000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 1 0 6 7 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (4746) S764736 > (4746) C14H15NO3 > (4746) 245.278045654297 > (4746) > (4746) 60 > (4746) B > (4746) 5 > (4746) MyriaScreenII > (4746) http://myriascreen.com/ > (4746) c12c(cc(n(c1=O)C)CCCC(O)=O)cccc2 > (4746) 4-(2-methyl-1-oxo-3-2-hydroisoquinolyl)butanoic acid > (4746) 4 > (4746) 4 > (4746) 5 > (4746) -3.73291540145874 > (4746) 2.42027306556702 > (4746) 3 > (4746) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 1.7400 0.5500 0.0000 C 0 0 0 0 0 0 2.0500 -0.4000 0.0000 C 0 0 0 0 0 0 3.0400 -0.4000 0.0000 N 0 0 0 0 0 0 3.3500 0.5500 0.0000 C 0 0 0 0 0 0 2.5400 1.1300 0.0000 N 0 0 0 0 0 0 3.6300 -1.2100 0.0000 C 0 0 0 0 0 0 3.2200 -2.1100 0.0000 C 0 0 0 0 0 0 2.2300 -2.2200 0.0000 C 0 0 0 0 0 0 1.8300 -3.1200 0.0000 C 0 0 0 0 0 0 2.4100 -3.9200 0.0000 C 0 0 0 0 0 0 3.4000 -3.8200 0.0000 C 0 0 0 0 0 0 3.8000 -2.9100 0.0000 C 0 0 0 0 0 0 0.8000 0.8600 0.0000 C 0 0 0 0 0 0 0.5300 2.1300 0.0000 C 0 0 0 0 0 0 -0.2900 2.6700 0.0000 N 0 0 0 0 0 0 -0.8300 1.8400 0.0000 C 0 0 0 0 0 0 -1.8200 1.9000 0.0000 C 0 0 0 0 0 0 -2.2700 2.7800 0.0000 C 0 0 0 0 0 0 -3.2600 2.8400 0.0000 C 0 0 0 0 0 0 -3.8000 2.0200 0.0000 C 0 0 0 0 0 0 -3.3700 1.1300 0.0000 C 0 0 0 0 0 0 -2.3700 1.0700 0.0000 C 0 0 0 0 0 0 1.0800 2.9500 0.0000 C 0 0 0 0 0 0 0.8700 3.9200 0.0000 O 0 0 0 0 0 0 1.9800 2.9600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 14 15 1 0 14 23 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 1 0 23 25 2 0 M END > (4747) S764930 > (4747) C20H21N3O2 > (4747) 335.40576171875 > (4747) > (4747) 60 > (4747) C > (4747) 5 > (4747) MyriaScreenII > (4747) http://myriascreen.com/ > (4747) c1(cn(Cc2ccccc2)cn1)CC(NCc1ccccc1)C(O)=O > (4747) (2S)-2-[benzylamino]-3-[1-benzylimidazol-4-yl]propanoic acid > (4747) 5 > (4747) 4 > (4747) 6 > (4747) -4.42531871795654 > (4747) 3.42472171783447 > (4747) 2 > (4747) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 0.1000 -1.0500 0.0000 C 0 0 0 0 0 0 -0.7500 -0.6300 0.0000 C 0 0 0 0 0 0 -1.6200 -1.1300 0.0000 C 0 0 0 0 0 0 -2.5000 -0.6300 0.0000 C 0 0 0 0 0 0 -3.3600 -1.1300 0.0000 C 0 0 0 0 0 0 -3.3600 -2.1400 0.0000 C 0 0 0 0 0 0 -2.5000 -2.6400 0.0000 C 0 0 0 0 0 0 -1.6200 -2.1400 0.0000 C 0 0 0 0 0 0 1.0700 -0.7900 0.0000 N 0 0 0 0 0 0 0.8200 0.1900 0.0000 C 0 0 0 0 0 0 1.7800 0.4500 0.0000 C 0 0 0 0 0 0 1.5200 1.4100 0.0000 N 0 0 0 0 0 0 2.4900 1.6700 0.0000 C 0 0 0 0 0 0 3.3600 1.1700 0.0000 C 0 0 0 0 0 0 2.2300 2.6400 0.0000 O 0 0 0 0 0 0 -0.0500 0.6900 0.0000 O 0 0 0 0 0 0 0.3700 -2.0100 0.0000 C 0 0 0 0 0 0 1.2400 -2.5200 0.0000 O 0 0 0 0 0 0 -0.6000 -2.2700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 17 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 10 16 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 17 18 1 0 17 19 2 0 M END > (4748) S765880 > (4748) C13H16N2O4 > (4748) 264.281127929688 > (4748) > (4748) 60 > (4748) D > (4748) 5 > (4748) MyriaScreenII > (4748) http://myriascreen.com/ > (4748) C(C(NC(CNC(C)=O)=O)C(O)=O)c1ccccc1 > (4748) (2S)-2-[2-(acetylamino)acetylamino]-3-phenylpropanoic acid > (4748) 6 > (4748) 4 > (4748) 5 > (4748) -2.89524531364441 > (4748) 0.170203223824501 > (4748) 4 > (4748) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -3.8200 -2.2700 0.0000 O 0 0 0 0 0 0 -2.9800 -1.8000 0.0000 C 0 0 0 0 0 0 -2.9800 -0.8700 0.0000 C 0 0 0 0 0 0 -2.1800 -0.4000 0.0000 C 0 0 0 0 0 0 -1.3500 -0.8700 0.0000 C 0 0 0 0 0 0 -0.5200 -0.4000 0.0000 C 0 0 0 0 0 0 -0.5200 0.5700 0.0000 C 0 0 0 0 0 0 0.3200 1.0300 0.0000 C 0 0 0 0 0 0 1.1200 0.5700 0.0000 C 0 0 0 0 0 0 1.1200 -0.4000 0.0000 C 0 0 0 0 0 0 3.0200 -0.4000 0.0000 C 0 0 0 0 0 0 3.0200 0.5700 0.0000 C 0 0 0 0 0 0 2.0500 1.1300 0.0000 C 0 0 0 0 0 0 2.8200 1.5300 0.0000 C 0 0 0 0 0 0 3.3900 2.3500 0.0000 C 0 0 0 0 0 0 2.0500 2.2700 0.0000 O 0 0 0 0 0 0 0.3200 -0.8700 0.0000 C 0 0 0 0 0 0 0.3200 -1.8000 0.0000 C 0 0 0 0 0 0 -0.5200 -2.2700 0.0000 C 0 0 0 0 0 0 -1.3500 -1.8000 0.0000 C 0 0 0 0 0 0 -2.1800 -2.2700 0.0000 C 0 0 0 0 0 0 1.1200 1.4000 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 20 1 0 6 7 1 0 6 17 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 13 1 0 9 22 1 0 10 11 1 0 10 17 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 3 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 M END > (4749) S766070 > (4749) C20H24O2 > (4749) 296.409362792969 > (4749) > (4749) 60 > (4749) E > (4749) 5 > (4749) MyriaScreenII > (4749) http://myriascreen.com/ > (4749) O=C1CCC2=C3CCC4(C(CCC4(C#C)O)C3CCC2=C1)C > (4749) 14-ethynyl-14-hydroxy-15-methyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadeca-1,6- dien-5-one > (4749) 2 > (4749) 4 > (4749) 1 > (4749) -4.855628490448 > (4749) 5.03012990951538 > (4749) 2 > (4749) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -0.3500 -0.2400 0.0000 C 0 0 0 0 0 0 -0.6600 0.7100 0.0000 C 0 0 0 0 0 0 -1.6600 0.7100 0.0000 C 0 0 0 0 0 0 -1.9700 -0.2300 0.0000 C 0 0 0 0 0 0 -1.1600 -0.8200 0.0000 N 0 0 0 0 0 0 -2.9300 -0.5300 0.0000 C 0 0 0 0 0 0 -2.2500 1.5200 0.0000 C 0 0 0 0 0 0 -3.2500 1.4200 0.0000 C 0 0 0 0 0 0 -0.0600 1.5200 0.0000 C 0 0 0 0 0 0 0.6100 -0.5500 0.0000 C 0 0 0 0 0 0 1.3500 0.1300 0.0000 O 0 0 0 0 0 0 2.2900 -0.1800 0.0000 C 0 0 0 0 0 0 1.9900 -1.1300 0.0000 C 0 0 0 0 0 0 3.2500 -0.4900 0.0000 C 0 0 0 0 0 0 2.5400 0.7800 0.0000 C 0 0 0 0 0 0 0.8200 -1.5200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 6 1 0 7 8 1 0 10 11 1 0 10 16 2 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 M END > (4750) S767689 > (4750) C13H21NO2 > (4750) 223.315277099609 > (4750) > (4750) 60 > (4750) F > (4750) 5 > (4750) MyriaScreenII > (4750) http://myriascreen.com/ > (4750) c1(c(c(CC)c([nH]1)C)C)C(OC(C)(C)C)=O > (4750) tert-butyl 4-ethyl-3,5-dimethylpyrrole-2-carboxylate > (4750) 3 > (4750) 4 > (4750) 3 > (4750) -4.16661977767944 > (4750) 3.99003672599792 > (4750) 2 > (4750) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -2.3800 1.0000 0.0000 C 0 0 0 0 0 0 -2.3800 0.0000 0.0000 C 0 0 0 0 0 0 -1.5200 -0.5000 0.0000 C 0 0 0 0 0 0 -0.6500 0.0000 0.0000 C 0 0 0 0 0 0 -0.6500 1.0000 0.0000 C 0 0 0 0 0 0 -1.5200 1.5000 0.0000 C 0 0 0 0 0 0 0.2200 0.5000 0.0000 C 0 0 0 0 0 0 1.0800 0.0000 0.0000 C 0 0 0 0 0 0 1.0800 -1.0000 0.0000 N 0 0 0 0 0 0 0.2200 -1.5000 0.0000 C 0 0 0 0 0 0 -0.6500 -1.0000 0.0000 C 0 0 0 0 0 0 0.2200 -2.5000 0.0000 O 0 0 0 0 0 0 1.9500 0.5000 0.0000 O 0 0 0 0 0 0 -3.2500 1.5000 0.0000 C 0 0 0 0 0 0 -3.2500 2.5000 0.0000 C 0 0 0 0 0 0 -4.1100 1.0000 0.0000 C 0 0 0 0 0 0 -2.3800 2.0000 0.0000 C 0 0 0 0 0 0 -2.1300 8.2100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 14 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 4 11 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 1 0 10 11 1 0 10 12 2 0 14 15 1 0 14 16 1 0 14 17 1 0 M CHG 2 9 -1 18 1 M END > (4751) S771295 > (4751) C14H26N2O2 > (4751) 254.37272644043 > (4751) > (4751) 60 > (4751) G > (4751) 5 > (4751) MyriaScreenII > (4751) http://myriascreen.com/ > (4751) C1(CCC2(CC1)CC([N-]C(C2)=O)=O)C(C)(C)C.[NH4+] > (4751) 9-(tert-butyl)-3-azaspiro[5.5]undecane-2,4-dione, azamethane > (4751) 4 > (4751) 4 > (4751) 0 > (4751) -2.52299785614014 > (4751) 0.59726619720459 > (4751) 2 > (4751) 4 $$$$ 12131116032D http://www.chemnavigator.com 11 13 0 0 0 0 0 0 0 0999 V2000 -0.2700 1.0200 0.0000 C 0 0 0 0 0 0 0.1900 0.1700 0.0000 C 0 0 0 0 0 0 1.1300 -0.1400 0.0000 C 0 0 0 0 0 0 0.6300 -1.0500 0.0000 O 0 0 0 0 0 0 0.7700 0.7200 0.0000 C 0 0 0 0 0 0 1.5100 1.0500 0.0000 C 0 0 0 0 0 0 1.9900 0.3900 0.0000 C 0 0 0 0 0 0 -0.3800 -0.4700 0.0000 C 0 0 0 0 0 0 -1.1700 0.0100 0.0000 N 0 0 0 0 0 0 -1.1400 0.9500 0.0000 C 0 0 0 0 0 0 -1.9900 -0.4300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 1 0 2 8 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 11 1 0 M END > (4752) S771333 > (4752) C9H15NO > (4752) 153.224243164063 > (4752) > (4752) 60 > (4752) H > (4752) 5 > (4752) MyriaScreenII > (4752) http://myriascreen.com/ > (4752) C1C2C(C3CCC2O3)CN1C > (4752) 4-methyl-10-oxa-4-azatricyclo[5.2.1.0<2,6>]decane > (4752) 2 > (4752) 4 > (4752) 0 > (4752) -3.02607583999634 > (4752) 1.07825028896332 > (4752) 1 > (4752) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -3.1500 0.5800 0.0000 C 0 0 0 0 0 0 -2.2900 0.0900 0.0000 C 0 0 0 0 0 0 -1.3000 0.0900 0.0000 C 0 0 0 0 0 0 -1.0400 -0.8800 0.0000 N 0 0 0 0 0 0 -1.9000 -0.3800 0.0000 C 0 0 0 0 0 0 -2.9000 -0.3800 0.0000 C 0 0 0 0 0 0 -3.6000 -1.2700 0.0000 C 0 0 0 0 0 0 -2.7900 -0.7800 0.0000 C 0 0 0 0 0 0 -1.9000 -1.3700 0.0000 O 0 0 0 0 0 0 -0.1800 -1.3700 0.0000 C 0 0 0 0 0 0 0.6800 -0.8700 0.0000 C 0 0 0 0 0 0 1.5400 -1.3700 0.0000 C 0 0 0 0 0 0 2.4100 -0.8700 0.0000 N 0 0 0 0 0 0 3.2700 -1.3700 0.0000 C 0 0 0 0 0 0 2.4100 0.1200 0.0000 C 0 0 0 0 0 0 -0.6900 0.8700 0.0000 O 0 0 0 0 0 0 -2.2900 1.0800 0.0000 C 0 0 0 0 0 0 -3.7600 1.3700 0.0000 C 0 0 0 0 0 0 -4.0200 0.0900 0.0000 C 0 0 0 0 0 0 4.0200 -0.1600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 8 1 0 2 17 1 0 3 4 1 0 3 16 2 0 4 5 1 0 4 10 1 0 5 6 1 0 5 9 2 0 6 7 1 0 7 8 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 M END > (4753) S774480 > (4753) C15H27ClN2O2 > (4753) 302.844360351563 > (4753) > (4753) 60 > (4753) A > (4753) 6 > (4753) MyriaScreenII > (4753) http://myriascreen.com/ > (4753) C1(C2(C(N(C(C1CC2)=O)CCCN(C)C)=O)C)(C)C.Cl > (4753) 3-[3-(dimethylamino)propyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dion e, chloride > (4753) 4 > (4753) 4 > (4753) 3 > (4753) -4.45031785964966 > (4753) 3.40322494506836 > (4753) 2 > (4753) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 0.4300 -1.0100 0.0000 C 0 0 0 0 0 0 1.3100 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.5000 0.0000 O 0 0 0 0 0 0 -1.2900 1.0100 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 2.1700 1.0000 0.0000 N 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 O 0 0 0 0 0 0 -0.4300 -0.5100 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0100 0.0000 C 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0100 0.0000 C 0 0 0 0 0 0 -2.1700 -2.4900 0.0000 O 0 0 0 0 0 0 -3.0300 -1.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 16 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 7 2 0 5 6 1 0 8 9 1 0 9 10 1 0 9 11 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 M END > (4754) S776025 > (4754) C13H17NO4 > (4754) 251.282318115234 > (4754) > (4754) 60 > (4754) B > (4754) 6 > (4754) MyriaScreenII > (4754) http://myriascreen.com/ > (4754) c1(CC(C(OC)=O)NC(C)=O)ccc(cc1)OC > (4754) methyl 2-(acetylamino)-3-(4-methoxyphenyl)propanoate > (4754) 5 > (4754) 4 > (4754) 4 > (4754) -3.40439772605896 > (4754) 1.26006197929382 > (4754) 4 > (4754) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 1 0 0 0 0 0999 V2000 0.8700 -0.9300 0.0000 C 0 0 0 0 0 0 1.7300 -0.4300 0.0000 C 0 0 1 0 0 0 2.2300 0.4300 0.0000 H 0 0 0 0 0 0 2.6000 -0.9300 0.0000 C 0 0 0 0 0 0 3.4600 -0.4300 0.0000 O 0 0 0 0 0 0 2.6000 -1.9300 0.0000 O 0 0 0 0 0 0 1.2300 0.4300 0.0000 N 0 0 0 0 0 0 1.2300 1.4300 0.0000 C 0 0 0 0 0 0 0.3700 1.9300 0.0000 C 0 0 0 0 0 0 2.1000 1.9300 0.0000 O 0 0 0 0 0 0 0.0000 -0.4300 0.0000 C 0 0 0 0 0 0 0.0000 0.5700 0.0000 C 0 0 0 0 0 0 -0.8700 1.0700 0.0000 C 0 0 0 0 0 0 -1.7300 0.5700 0.0000 C 0 0 0 0 0 0 -1.7300 -0.4300 0.0000 C 0 0 0 0 0 0 -0.8700 -0.9300 0.0000 C 0 0 0 0 0 0 -2.6000 1.0700 0.0000 O 0 0 0 0 0 0 -3.4600 0.5700 0.0000 C 0 0 0 0 0 0 2 1 1 0 1 11 1 0 2 3 1 1 2 4 1 0 2 7 1 0 4 5 1 0 4 6 2 0 7 8 1 0 8 9 1 0 8 10 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 M END > (4755) S776343 > (4755) C12H15NO4 > (4755) 237.255447387695 > (4755) > (4755) 60 > (4755) C > (4755) 6 > (4755) MyriaScreenII > (4755) http://myriascreen.com/ > (4755) C([C@@H](C(O)=O)NC(C)=O)c1ccc(cc1)OC > (4755) (2S)-2-(acetylamino)-3-(4-methoxyphenyl)propanoic acid > (4755) 5 > (4755) 4 > (4755) 3 > (4755) -3.03868460655212 > (4755) 0.873838543891907 > (4755) 4 > (4755) 2 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 N 0 0 0 0 0 0 1.7300 -1.5000 0.0000 N 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 S 0 0 0 0 0 0 0.0100 1.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 M END > (4756) S776556 > (4756) C4H6N4S > (4756) 142.184600830078 > (4756) > (4756) 60 > (4756) D > (4756) 6 > (4756) MyriaScreenII > (4756) http://myriascreen.com/ > (4756) c1(cc(nc(n1)N)S)N > (4756) 2,6-diaminopyrimidine-4-thiol > (4756) 4 > (4756) 4 > (4756) 1 > (4756) -2.17122983932495 > (4756) -0.614354908466339 > (4756) 0 > (4756) 4 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 1 0 0 0 0 0999 V2000 0.2500 -1.6800 0.0000 C 0 0 0 0 0 0 1.1200 -1.1800 0.0000 C 0 0 1 0 0 0 1.6200 -0.3200 0.0000 H 0 0 0 0 0 0 1.9800 -1.6800 0.0000 C 0 0 0 0 0 0 2.8500 -1.1800 0.0000 O 0 0 0 0 0 0 1.9800 -2.6800 0.0000 O 0 0 0 0 0 0 0.6200 -0.3200 0.0000 N 0 0 0 0 0 0 0.6200 0.6800 0.0000 C 0 0 0 0 0 0 1.4800 1.1800 0.0000 C 0 0 0 0 0 0 2.3500 0.6800 0.0000 C 0 0 0 0 0 0 3.2100 1.1800 0.0000 C 0 0 0 0 0 0 3.2100 2.1800 0.0000 C 0 0 0 0 0 0 2.3500 2.6800 0.0000 C 0 0 0 0 0 0 1.4800 2.1800 0.0000 C 0 0 0 0 0 0 -0.6200 -1.1800 0.0000 C 0 0 0 0 0 0 -0.6200 -0.1800 0.0000 C 0 0 0 0 0 0 -1.4800 0.3200 0.0000 C 0 0 0 0 0 0 -2.3500 -0.1800 0.0000 C 0 0 0 0 0 0 -2.3500 -1.1800 0.0000 C 0 0 0 0 0 0 -1.4800 -1.6800 0.0000 C 0 0 0 0 0 0 -3.2100 0.3200 0.0000 O 0 0 0 0 0 0 2 1 1 0 1 15 1 0 2 3 1 1 2 4 1 0 2 7 1 0 4 5 1 0 4 6 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (4757) S776920 > (4757) C16H17NO3 > (4757) 271.31591796875 > (4757) > (4757) 60 > (4757) E > (4757) 6 > (4757) MyriaScreenII > (4757) http://myriascreen.com/ > (4757) C([C@@H](C(O)=O)NCc1ccccc1)c1ccc(cc1)O > (4757) (2S)-3-(4-hydroxyphenyl)-2-[benzylamino]propanoic acid > (4757) 4 > (4757) 4 > (4757) 5 > (4757) -3.60535526275635 > (4757) 2.37933444976807 > (4757) 3 > (4757) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -1.4500 0.0000 C 0 0 0 0 0 0 -0.4200 -1.9300 0.0000 N 0 0 0 0 0 0 0.4200 -1.4500 0.0000 C 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 1.2500 -1.9300 0.0000 C 0 0 0 0 0 0 2.0900 -2.4100 0.0000 C 0 0 0 0 0 0 2.0900 -3.3800 0.0000 O 0 0 0 0 0 0 2.9200 -1.9300 0.0000 O 0 0 0 0 0 0 0.4200 -2.4100 0.0000 N 0 0 0 0 0 0 0.4200 -3.3800 0.0000 C 0 0 0 0 0 0 1.2500 -3.8600 0.0000 C 0 0 0 0 0 0 -0.4200 -3.8600 0.0000 O 0 0 0 0 0 0 -2.0900 -1.9300 0.0000 C 0 0 0 0 0 0 -2.9200 -1.4500 0.0000 C 0 0 0 0 0 0 -2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 0.0000 0.0000 C 0 0 0 0 0 0 -3.7600 -1.9300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 2 0 11 12 1 0 12 13 1 0 12 14 2 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (4758) S777196 > (4758) C14H16N2O3 > (4758) 260.292724609375 > (4758) > (4758) 60 > (4758) F > (4758) 6 > (4758) MyriaScreenII > (4758) http://myriascreen.com/ > (4758) c12c([nH]cc2CC(C(O)=O)NC(C)=O)cc(cc1)C > (4758) 2-(acetylamino)-3-(6-methylindol-3-yl)propanoic acid > (4758) 5 > (4758) 4 > (4758) 5 > (4758) -3.41422128677368 > (4758) 1.71695232391357 > (4758) 3 > (4758) 3 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.6500 0.0000 0.0000 N 0 0 0 0 0 0 -1.6500 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 -1.4300 0.0000 N 0 0 0 0 0 0 0.0000 -0.9500 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8200 0.4800 0.0000 C 0 0 0 0 0 0 -0.8200 1.4300 0.0000 S 0 0 0 0 0 0 1.6500 0.0000 0.0000 N 0 0 0 0 0 0 1.6500 -0.9500 0.0000 C 0 0 0 0 0 0 0.8200 -1.4300 0.0000 N 0 0 0 0 0 0 2.4700 -1.4300 0.0000 S 0 0 0 0 0 0 2.4700 0.4800 0.0000 C 0 0 0 0 0 0 -2.4700 -1.4300 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 13 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 M END > (4759) S777234 > (4759) C6H6N4S3 > (4759) 230.338592529297 > (4759) > (4759) 60 > (4759) G > (4759) 6 > (4759) MyriaScreenII > (4759) http://myriascreen.com/ > (4759) n1c(nc2c(c1S)n(c(n2)S)C)S > (4759) 7-methylpurine-2,6,8-trithiol > (4759) 4 > (4759) 4 > (4759) 3 > (4759) -2.92785573005676 > (4759) 7.56498500704765E-02 > (4759) 0 > (4759) 0 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 0.3700 0.0000 0.0000 C 0 0 0 0 0 0 -0.5000 0.5000 0.0000 N 0 0 0 0 0 0 -1.3600 0.0000 0.0000 C 0 0 0 0 0 0 -1.3600 -1.0000 0.0000 C 0 0 0 0 0 0 -0.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0.3700 -1.0000 0.0000 N 0 0 0 0 0 0 -2.2300 -1.5000 0.0000 C 0 0 0 0 0 0 1.2300 0.5000 0.0000 S 0 0 0 0 0 0 1.2300 1.5000 0.0000 C 0 0 0 0 0 0 2.2300 1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 8 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 1 0 9 10 1 0 M END > (4760) S779180 > (4760) C7H10N2S > (4760) 154.235885620117 > (4760) > (4760) 60 > (4760) H > (4760) 6 > (4760) MyriaScreenII > (4760) http://myriascreen.com/ > (4760) c1(ncc(cn1)C)SCC > (4760) 2-ethylthio-5-methylpyrimidine > (4760) 2 > (4760) 4 > (4760) 1 > (4760) -3.1504819393158 > (4760) 1.52354156970978 > (4760) 0 > (4760) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -0.4300 -2.2700 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7700 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7700 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2700 0.0000 C 0 0 0 0 0 0 0.4300 -0.7700 0.0000 C 0 0 0 0 0 0 0.4300 -1.7700 0.0000 C 0 0 0 0 0 0 1.3000 -2.2700 0.0000 N 0 0 0 0 0 0 -0.4300 0.7300 0.0000 N 0 0 0 0 0 0 0.3800 1.3200 0.0000 C 0 0 0 0 0 0 0.0700 2.2700 0.0000 N 0 0 0 0 0 0 -0.9300 2.2700 0.0000 N 0 0 0 0 0 0 -1.2400 1.3200 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 8 12 1 0 9 10 2 0 10 11 1 0 11 12 2 0 M END > (4761) ST095476 > (4761) C7H7N5 > (4761) 161.166275024414 > (4761) > (4761) 60 > (4761) A > (4761) 7 > (4761) MyriaScreenII > (4761) http://myriascreen.com/ > (4761) c1ccc(cc1N)n1nnnc1 > (4761) 3-(1,2,3,4-tetraazolyl)phenylamine > (4761) 5 > (4761) 4 > (4761) 0 > (4761) -2.79453611373901 > (4761) 0.882525503635406 > (4761) 0 > (4761) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -0.9400 0.4000 0.0000 N 0 0 0 0 0 0 -1.0500 1.3900 0.0000 C 0 0 0 0 0 0 -2.0300 1.6000 0.0000 N 0 0 0 0 0 0 -2.5200 0.7300 0.0000 C 0 0 0 0 0 0 -1.8500 -0.0100 0.0000 C 0 0 0 0 0 0 -0.0700 -0.1000 0.0000 C 0 0 0 0 0 0 -0.0700 -1.1000 0.0000 C 0 0 0 0 0 0 0.8000 -1.6000 0.0000 C 0 0 0 0 0 0 1.6600 -1.1000 0.0000 C 0 0 0 0 0 0 2.5200 -1.5900 0.0000 N 0 0 0 0 0 0 1.6600 -0.0900 0.0000 C 0 0 0 0 0 0 0.8000 0.4100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 6 1 0 2 3 2 0 3 4 1 0 4 5 2 0 6 7 1 0 6 12 2 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 M END > (4762) ST095478 > (4762) C9H9N3 > (4762) 159.190673828125 > (4762) > (4762) 60 > (4762) B > (4762) 7 > (4762) MyriaScreenII > (4762) http://myriascreen.com/ > (4762) n1(cncc1)c1ccc(N)cc1 > (4762) 4-imidazolylphenylamine > (4762) 3 > (4762) 4 > (4762) 0 > (4762) -2.99400663375854 > (4762) 1.14516949653625 > (4762) 0 > (4762) 2 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 -1.7400 0.5700 0.0000 C 0 0 0 0 0 0 -1.2400 -0.2900 0.0000 C 0 0 0 0 0 0 -0.7400 -1.1600 0.0000 C 0 0 0 0 0 0 -2.1100 -0.7900 0.0000 C 0 0 0 0 0 0 -0.3800 0.2100 0.0000 C 0 0 0 0 0 0 0.4300 -0.3800 0.0000 S 0 0 0 0 0 0 1.2400 0.2100 0.0000 C 0 0 0 0 0 0 0.9300 1.1600 0.0000 N 0 0 0 0 0 0 -0.0700 1.1600 0.0000 N 0 0 0 0 0 0 2.1100 -0.2900 0.0000 N 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 5 9 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 M END > (4763) ST095479 > (4763) C6H11N3S > (4763) 157.239562988281 > (4763) > (4763) 60 > (4763) C > (4763) 7 > (4763) MyriaScreenII > (4763) http://myriascreen.com/ > (4763) CC(c1nnc(s1)N)(C)C > (4763) 5-(tert-butyl)-1,3,4-thiadiazole-2-ylamine > (4763) 3 > (4763) 4 > (4763) 0 > (4763) -3.00494289398193 > (4763) 1.66007196903229 > (4763) 0 > (4763) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 0.1500 1.3100 0.0000 C 0 0 0 0 0 0 -0.2600 2.2200 0.0000 O 0 0 0 0 0 0 0.4800 2.8900 0.0000 C 0 0 0 0 0 0 1.3500 2.3900 0.0000 C 0 0 0 0 0 0 1.1400 1.4200 0.0000 C 0 0 0 0 0 0 0.3800 3.8900 0.0000 C 0 0 0 0 0 0 -0.3500 0.4500 0.0000 C 0 0 0 0 0 0 -1.3500 0.4500 0.0000 O 0 0 0 0 0 0 0.1500 -0.4200 0.0000 N 0 0 0 0 0 0 -0.3500 -1.2900 0.0000 C 0 0 0 0 0 0 0.1500 -2.1500 0.0000 C 0 0 0 0 0 0 -0.3500 -3.0200 0.0000 C 0 0 0 0 0 0 0.1500 -3.8900 0.0000 O 0 0 0 0 0 0 -1.3500 -3.0200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 7 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > (4764) ST095485 > (4764) C9H11NO4 > (4764) 197.190673828125 > (4764) > (4764) 60 > (4764) D > (4764) 7 > (4764) MyriaScreenII > (4764) http://myriascreen.com/ > (4764) c1(oc(C)cc1)C(=O)NCCC(=O)O > (4764) 3-[(5-methyl-2-furyl)carbonylamino]propanoic acid > (4764) 5 > (4764) 4 > (4764) 5 > (4764) -2.61557078361511 > (4764) 0.110864564776421 > (4764) 4 > (4764) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -0.7000 1.3400 0.0000 N 0 0 0 0 0 0 0.3000 1.3200 0.0000 C 0 0 0 0 0 0 0.7800 0.4500 0.0000 C 0 0 0 0 0 0 1.7800 0.4400 0.0000 C 0 0 0 0 0 0 2.2600 -0.4300 0.0000 C 0 0 0 0 0 0 1.7400 -1.2900 0.0000 C 0 0 0 0 0 0 2.2200 -2.1700 0.0000 N 0 0 0 0 0 0 0.7400 -1.2700 0.0000 C 0 0 0 0 0 0 0.2600 -0.4000 0.0000 C 0 0 0 0 0 0 -1.3100 0.5400 0.0000 C 0 0 0 0 0 0 -2.2600 0.8700 0.0000 C 0 0 0 0 0 0 -2.2300 1.8800 0.0000 C 0 0 0 0 0 0 -1.2700 2.1700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 13 1 0 2 3 1 0 3 4 1 0 3 9 2 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (4765) ST095489 > (4765) C11H16N2 > (4765) 176.261520385742 > (4765) HCl > (4765) 60 > (4765) E > (4765) 7 > (4765) MyriaScreenII > (4765) http://myriascreen.com/ > (4765) N1(Cc2ccc(cc2)N)CCCC1 > (4765) 4-(pyrrolidinylmethyl)phenylamine > (4765) 2 > (4765) 4 > (4765) 0 > (4765) -3.41325211524963 > (4765) 2.07682585716248 > (4765) 0 > (4765) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -0.7900 -0.4000 0.0000 C 0 0 0 0 0 0 -1.6600 0.1000 0.0000 C 0 0 0 0 0 0 -1.6600 1.1000 0.0000 C 0 0 0 0 0 0 -0.7900 1.6000 0.0000 C 0 0 0 0 0 0 0.0700 1.1000 0.0000 C 0 0 0 0 0 0 0.0700 0.1000 0.0000 C 0 0 0 0 0 0 0.9400 -0.4000 0.0000 N 0 0 0 0 0 0 1.0500 -1.3900 0.0000 C 0 0 0 0 0 0 2.0200 -1.6000 0.0000 C 0 0 0 0 0 0 2.5200 -0.7400 0.0000 N 0 0 0 0 0 0 1.8500 0.0100 0.0000 C 0 0 0 0 0 0 -2.5200 1.6000 0.0000 N 0 0 0 0 0 0 -0.7900 -1.4000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 13 1 0 2 3 2 0 3 4 1 0 3 12 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 9 10 1 0 10 11 2 0 M END > (4766) ST095491 > (4766) C9H8ClN3 > (4766) 193.635437011719 > (4766) > (4766) 60 > (4766) F > (4766) 7 > (4766) MyriaScreenII > (4766) http://myriascreen.com/ > (4766) c1(cc(ccc1n1cncc1)N)Cl > (4766) 3-chloro-4-imidazolylphenylamine > (4766) 3 > (4766) 4 > (4766) 0 > (4766) -3.2993175983429 > (4766) 1.91060388088226 > (4766) 0 > (4766) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.0200 0.5700 0.0000 N 0 0 0 0 0 0 0.8100 -0.4100 0.0000 C 0 0 0 0 0 0 1.6800 -0.9100 0.0000 O 0 0 0 0 0 0 2.4200 -0.2400 0.0000 C 0 0 0 0 0 0 2.0200 0.6700 0.0000 C 0 0 0 0 0 0 3.0200 0.6700 0.0000 C 0 0 0 0 0 0 3.5200 1.5400 0.0000 O 0 0 0 0 0 0 1.5200 1.5400 0.0000 C 0 0 0 0 0 0 2.0200 2.4100 0.0000 O 0 0 0 0 0 0 -0.0500 -0.9100 0.0000 C 0 0 0 0 0 0 -0.0600 -1.9100 0.0000 C 0 0 0 0 0 0 -0.9200 -2.4000 0.0000 C 0 0 0 0 0 0 -1.7900 -1.9000 0.0000 C 0 0 0 0 0 0 -1.7900 -0.9000 0.0000 C 0 0 0 0 0 0 -0.9200 -0.4000 0.0000 C 0 0 0 0 0 0 -2.6600 -2.3900 0.0000 O 0 0 0 0 0 0 -2.6600 -3.3900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 M END > (4767) ST095501 > (4767) C12H15NO4 > (4767) 237.255447387695 > (4767) > (4767) 60 > (4767) G > (4767) 7 > (4767) MyriaScreenII > (4767) http://myriascreen.com/ > (4767) N1=C(OCC1(CO)CO)c1ccc(cc1)OC > (4767) [4-(hydroxymethyl)-2-(4-methoxyphenyl)-1,3-oxazolin-4-yl]methan-1-ol > (4767) 5 > (4767) 4 > (4767) 4 > (4767) -3.05903816223145 > (4767) 0.60221916437149 > (4767) 4 > (4767) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7500 0.0000 N 0 0 0 0 0 0 2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 2.1600 0.7600 0.0000 C 0 0 0 0 0 0 1.2900 1.2500 0.0000 C 0 0 0 0 0 0 1.2800 2.2500 0.0000 O 0 0 0 0 0 0 3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4400 -0.7600 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2600 0.0000 C 0 0 0 0 0 0 -1.3000 0.7400 0.0000 C 0 0 0 0 0 0 -0.4400 1.2400 0.0000 C 0 0 0 0 0 0 -2.1700 1.2400 0.0000 O 0 0 0 0 0 0 -3.0300 0.7400 0.0000 C 0 0 0 0 0 0 -0.4400 -1.7500 0.0000 O 0 0 0 0 0 0 0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 12 2 0 2 3 1 0 2 9 2 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 9 10 1 0 9 15 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 15 16 1 0 M END > (4768) ST095505 > (4768) C12H13NO3 > (4768) 219.240158081055 > (4768) > (4768) 60 > (4768) H > (4768) 7 > (4768) MyriaScreenII > (4768) http://myriascreen.com/ > (4768) c12c(nc(cc1O)C)c(OC)cc(c2)OC > (4768) 6,8-dimethoxy-2-methylquinolin-4-ol > (4768) 4 > (4768) 4 > (4768) 3 > (4768) -3.49311828613281 > (4768) 2.05958437919617 > (4768) 3 > (4768) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.6300 1.3000 0.0000 C 0 0 0 0 0 0 -1.6400 0.3000 0.0000 C 0 0 0 0 0 0 -0.7700 -0.2000 0.0000 C 0 0 0 0 0 0 0.1000 0.3000 0.0000 C 0 0 0 0 0 0 0.0900 1.3100 0.0000 C 0 0 0 0 0 0 -0.7700 1.8000 0.0000 C 0 0 0 0 0 0 0.9600 -0.1900 0.0000 C 0 0 0 0 0 0 0.4500 -1.0600 0.0000 C 0 0 0 0 0 0 1.1200 -1.8000 0.0000 C 0 0 0 0 0 0 2.0400 -1.4000 0.0000 C 0 0 0 0 0 0 1.9400 -0.4000 0.0000 C 0 0 0 0 0 0 1.5100 0.6400 0.0000 C 0 0 0 0 0 0 2.5000 0.5800 0.0000 N 0 0 0 0 0 0 -2.5000 1.8000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 11 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 M END > (4769) ST095507 > (4769) C12H16ClN > (4769) 209.718475341797 > (4769) HBr > (4769) 60 > (4769) A > (4769) 8 > (4769) MyriaScreenII > (4769) http://myriascreen.com/ > (4769) c1(Cl)ccc(C2(CCCC2)CN)cc1 > (4769) [(4-chlorophenyl)cyclopentyl]methylamine > (4769) 1 > (4769) 4 > (4769) 1 > (4769) -4.0563817024231 > (4769) 4.01976442337036 > (4769) 0 > (4769) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.4900 0.0000 N 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 12 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > (4770) ST095508 > (4770) C10H15NO > (4770) 165.235244750977 > (4770) HCl > (4770) 60 > (4770) B > (4770) 8 > (4770) MyriaScreenII > (4770) http://myriascreen.com/ > (4770) c1(c(ccc(c1)C)OCCN)C > (4770) 2-(2,4-dimethylphenoxy)ethylamine > (4770) 2 > (4770) 4 > (4770) 3 > (4770) -3.36405444145203 > (4770) 2.3077027797699 > (4770) 1 > (4770) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.2400 2.2500 0.0000 C 0 0 0 0 0 0 -2.2400 1.2500 0.0000 C 0 0 0 0 0 0 -1.3800 0.7500 0.0000 C 0 0 0 0 0 0 -0.5100 1.2500 0.0000 C 0 0 0 0 0 0 -0.5100 2.2500 0.0000 C 0 0 0 0 0 0 -1.3800 2.7500 0.0000 C 0 0 0 0 0 0 0.3500 2.7500 0.0000 N 0 0 0 0 0 0 1.2200 2.2500 0.0000 C 0 0 0 0 0 0 1.2200 1.2500 0.0000 C 0 0 0 0 0 0 0.3500 0.7500 0.0000 C 0 0 0 0 0 0 0.3500 -0.2500 0.0000 C 0 0 0 0 0 0 -0.5200 -0.7500 0.0000 C 0 0 0 0 0 0 -0.5200 -1.7500 0.0000 C 0 0 0 0 0 0 0.3500 -2.2500 0.0000 C 0 0 0 0 0 0 1.2200 -1.7400 0.0000 C 0 0 0 0 0 0 1.2100 -0.7400 0.0000 C 0 0 0 0 0 0 0.3500 -3.2500 0.0000 Cl 0 0 0 0 0 0 2.0900 0.7500 0.0000 C 0 0 0 0 0 0 2.0900 -0.2500 0.0000 O 0 0 0 0 0 0 2.9500 -0.7500 0.0000 C 0 0 0 0 0 0 2.9500 -1.7500 0.0000 C 0 0 0 0 0 0 2.9500 1.2500 0.0000 O 0 0 0 0 0 0 2.0800 2.7500 0.0000 C 0 0 0 0 0 0 -1.3800 -0.2500 0.0000 O 0 0 0 0 0 0 -2.2400 3.2500 0.0000 C 0 0 0 0 0 0 -2.9500 1.5400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 25 1 0 1 26 1 0 2 3 1 0 3 4 1 0 3 24 2 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 23 1 0 9 10 1 0 9 18 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 1 0 M END > (4771) ST095509 > (4771) C21H24ClNO3 > (4771) 373.879211425781 > (4771) > (4771) 60 > (4771) C > (4771) 8 > (4771) MyriaScreenII > (4771) http://myriascreen.com/ > (4771) C1(CC(C=2C(C(C(OCC)=O)=C(NC2C1)C)c1ccc(cc1)Cl)=O)(C)C > (4771) ethyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3 -carboxylate > (4771) 4 > (4771) 4 > (4771) 3 > (4771) -5.36248111724854 > (4771) 5.73623371124268 > (4771) 3 > (4771) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.7700 0.0000 C 0 0 0 0 0 0 0.0000 -0.7700 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2700 0.0000 C 0 0 0 0 0 0 -0.8700 0.7300 0.0000 N 0 0 0 0 0 0 -1.6700 1.3200 0.0000 C 0 0 0 0 0 0 -1.3700 2.2700 0.0000 C 0 0 0 0 0 0 -0.3700 2.2700 0.0000 N 0 0 0 0 0 0 -0.0600 1.3200 0.0000 C 0 0 0 0 0 0 0.8100 0.8200 0.0000 C 0 0 0 0 0 0 0.8100 -0.1800 0.0000 C 0 0 0 0 0 0 1.6700 1.3200 0.0000 C 0 0 0 0 0 0 -0.8700 -2.2700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 1 0 M END > (4772) ST095512 > (4772) C9H17N3 > (4772) 167.254196166992 > (4772) 2HBr > (4772) 60 > (4772) D > (4772) 8 > (4772) MyriaScreenII > (4772) http://myriascreen.com/ > (4772) C(CCn1ccnc1C(C)C)N > (4772) 3-[2-(methylethyl)imidazolyl]propylamine > (4772) 3 > (4772) 4 > (4772) 4 > (4772) -3.13403367996216 > (4772) 1.39461636543274 > (4772) 0 > (4772) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 13 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 M END > (4773) ST095514 > (4773) C12H17N > (4773) 175.273727416992 > (4773) HBr > (4773) 60 > (4773) E > (4773) 8 > (4773) MyriaScreenII > (4773) http://myriascreen.com/ > (4773) c1(cccc2c1NC(CC2C)C)C > (4773) 2,4,8-trimethyl-1,2,3,4-tetrahydroquinoline > (4773) 1 > (4773) 4 > (4773) 0 > (4773) -4.01843118667603 > (4773) 4.06877756118774 > (4773) 0 > (4773) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 -0.5400 -0.9100 0.0000 C 0 0 0 0 0 0 -1.4400 -0.9100 0.0000 C 0 0 0 0 0 0 -2.0800 -0.2700 0.0000 C 0 0 0 0 0 0 -2.0800 0.6300 0.0000 C 0 0 0 0 0 0 -1.4400 1.2600 0.0000 C 0 0 0 0 0 0 -0.5400 1.2600 0.0000 C 0 0 0 0 0 0 0.0900 0.6300 0.0000 C 0 0 0 0 0 0 0.9700 0.2500 0.0000 N 0 0 0 0 0 0 1.2100 -0.7300 0.0000 C 0 0 0 0 0 0 0.3500 -1.2600 0.0000 S 0 0 0 0 0 0 2.0800 -1.2400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 10 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 M END > (4774) ST095515 > (4774) C8H12N2S > (4774) 168.262756347656 > (4774) > (4774) 60 > (4774) F > (4774) 8 > (4774) MyriaScreenII > (4774) http://myriascreen.com/ > (4774) c12CCCCCc1nc(s2)N > (4774) 4,5,6,7,8-pentahydrocyclohepta[1,2-d]1,3-thiazole-2-ylamine > (4774) 2 > (4774) 4 > (4774) 0 > (4774) -3.44489717483521 > (4774) 2.8613440990448 > (4774) 0 > (4774) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8600 0.2600 0.0000 O 0 0 0 0 0 0 0.8600 1.2600 0.0000 C 0 0 0 0 0 0 1.7300 1.7600 0.0000 C 0 0 0 0 0 0 1.7200 2.7600 0.0000 N 0 0 0 0 0 0 2.5900 1.2600 0.0000 C 0 0 0 0 0 0 -0.8600 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -1.7600 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -2.7600 0.0000 C 0 0 0 0 0 0 -2.5900 0.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 11 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > (4775) ST095516 > (4775) C11H17NO > (4775) 179.262115478516 > (4775) HCl > (4775) 60 > (4775) G > (4775) 8 > (4775) MyriaScreenII > (4775) http://myriascreen.com/ > (4775) c1(OCC(N)C)cc(C)cc(c1)C > (4775) 1-(3,5-dimethylphenoxy)prop-2-ylamine > (4775) 2 > (4775) 4 > (4775) 2 > (4775) -3.55189418792725 > (4775) 2.65555119514465 > (4775) 1 > (4775) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 0.8600 1.0100 0.0000 N 0 0 0 0 0 0 -0.0100 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5100 0.0000 C 0 0 0 0 0 0 0.8700 -1.0100 0.0000 O 0 0 0 0 0 0 1.7400 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.5900 1.0000 0.0000 O 0 0 0 0 0 0 -0.8700 -1.0100 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5100 0.0000 C 0 0 0 0 0 0 -1.7300 0.4900 0.0000 C 0 0 0 0 0 0 -0.8700 0.9900 0.0000 C 0 0 0 0 0 0 -2.5900 0.9900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 8 2 0 4 5 1 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 M END > (4776) ST095519 > (4776) C8H8N2O2 > (4776) 164.163803100586 > (4776) > (4776) 60 > (4776) H > (4776) 8 > (4776) MyriaScreenII > (4776) http://myriascreen.com/ > (4776) N1c2c(ccc(c2)N)OCC1=O > (4776) 6-amino-2H,4H-benzo[e]1,4-oxazaperhydroin-3-one > (4776) 4 > (4776) 4 > (4776) 0 > (4776) -2.34563946723938 > (4776) -0.228703022003174 > (4776) 2 > (4776) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 0.4100 -0.7100 0.0000 C 0 0 0 0 0 0 0.1000 0.2300 0.0000 C 0 0 0 0 0 0 -0.8800 0.2300 0.0000 C 0 0 0 0 0 0 -1.1800 -0.7100 0.0000 C 0 0 0 0 0 0 -0.3900 -1.2900 0.0000 S 0 0 0 0 0 0 -2.1200 -1.0200 0.0000 C 0 0 0 0 0 0 -2.8400 -0.3600 0.0000 O 0 0 0 0 0 0 -2.3200 -1.9800 0.0000 O 0 0 0 0 0 0 -1.5900 -2.6300 0.0000 C 0 0 0 0 0 0 -1.4500 1.0200 0.0000 C 0 0 0 0 0 0 0.6800 1.0100 0.0000 C 0 0 0 0 0 0 1.6600 0.9100 0.0000 O 0 0 0 0 0 0 0.2800 1.9100 0.0000 O 0 0 0 0 0 0 -0.7000 2.0100 0.0000 C 0 0 0 0 0 0 -0.9600 2.9600 0.0000 C 0 0 0 0 0 0 1.3400 -1.0100 0.0000 N 0 0 0 0 0 0 1.7400 -2.0300 0.0000 C 0 0 0 0 0 0 2.8400 -1.9500 0.0000 O 0 0 0 0 0 0 1.1500 -2.9600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 2 0 17 19 1 0 M END > (4777) ST095523 > (4777) C12H15NO5S > (4777) 285.320831298828 > (4777) > (4777) 60 > (4777) A > (4777) 9 > (4777) MyriaScreenII > (4777) http://myriascreen.com/ > (4777) c1(c(c(C)c(s1)C(=O)OC)C(=O)OCC)NC(=O)C > (4777) ethyl 2-(acetylamino)-5-(methoxycarbonyl)-4-methylthiophene-3-carboxylate > (4777) 6 > (4777) 4 > (4777) 5 > (4777) -3.56892967224121 > (4777) 1.56343996524811 > (4777) 5 > (4777) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 2.4700 -5.0900 0.0000 C 0 0 0 0 0 0 1.8000 -4.3500 0.0000 O 0 0 0 0 0 0 2.1100 -3.3900 0.0000 C 0 0 0 0 0 0 1.4400 -2.6500 0.0000 C 0 0 0 0 0 0 1.7500 -1.7000 0.0000 N 0 0 0 0 0 0 1.0800 -0.9600 0.0000 C 0 0 0 0 0 0 1.3900 -0.0100 0.0000 C 0 0 0 0 0 0 2.3400 0.3000 0.0000 C 0 0 0 0 0 0 2.3400 1.3000 0.0000 C 0 0 0 0 0 0 1.3900 1.6100 0.0000 C 0 0 0 0 0 0 1.0800 2.5600 0.0000 C 0 0 0 0 0 0 0.1000 2.7700 0.0000 N 0 0 0 0 0 0 -0.2100 3.7200 0.0000 C 0 0 0 0 0 0 -1.1800 3.9300 0.0000 C 0 0 0 0 0 0 -1.4900 4.8800 0.0000 O 0 0 0 0 0 0 -2.4700 5.0900 0.0000 C 0 0 0 0 0 0 1.7500 3.3100 0.0000 O 0 0 0 0 0 0 0.8000 0.8000 0.0000 S 0 0 0 0 0 0 0.1000 -1.1600 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 19 2 0 7 8 2 0 7 18 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 18 1 0 11 12 1 0 11 17 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (4778) ST095529 > (4778) C12H18N2O4S > (4778) 286.351989746094 > (4778) > (4778) 60 > (4778) B > (4778) 9 > (4778) MyriaScreenII > (4778) http://myriascreen.com/ > (4778) COCCNC(c1sc(C(=O)NCCOC)cc1)=O > (4778) N-(2-methoxyethyl){5-[N-(2-methoxyethyl)carbamoyl](2-thienyl)}carboxamide > (4778) 6 > (4778) 4 > (4778) 8 > (4778) -3.002197265625 > (4778) -0.388220310211182 > (4778) 4 > (4778) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 0.2400 0.4500 0.0000 N 0 0 0 0 0 0 1.0100 1.0600 0.0000 C 0 0 0 0 0 0 0.6500 1.9200 0.0000 C 0 0 0 0 0 0 -0.3300 1.9200 0.0000 C 0 0 0 0 0 0 -0.6100 1.0200 0.0000 C 0 0 0 0 0 0 -1.5500 0.7100 0.0000 C 0 0 0 0 0 0 -1.7700 -0.2700 0.0000 C 0 0 0 0 0 0 -2.7500 -0.5600 0.0000 C 0 0 0 0 0 0 -3.4700 0.1400 0.0000 C 0 0 0 0 0 0 -4.4400 -0.2000 0.0000 N 0 0 0 0 0 0 -5.2200 0.4200 0.0000 C 0 0 0 0 0 0 -4.6200 -1.1900 0.0000 C 0 0 0 0 0 0 -3.2600 1.0900 0.0000 C 0 0 0 0 0 0 -2.2800 1.3800 0.0000 C 0 0 0 0 0 0 1.2200 2.8100 0.0000 N 0 0 0 0 0 0 2.2600 2.8200 0.0000 C 0 0 0 0 0 0 2.7000 1.9200 0.0000 C 0 0 0 0 0 0 3.7300 1.9200 0.0000 C 0 0 0 0 0 0 4.2400 2.7400 0.0000 C 0 0 0 0 0 0 5.2200 2.7300 0.0000 F 0 0 0 0 0 0 3.7300 3.5900 0.0000 C 0 0 0 0 0 0 2.7500 3.5900 0.0000 C 0 0 0 0 0 0 2.0000 0.7700 0.0000 O 0 0 0 0 0 0 0.2400 -0.5600 0.0000 C 0 0 0 0 0 0 1.1200 -1.0800 0.0000 C 0 0 0 0 0 0 1.1200 -2.1000 0.0000 C 0 0 0 0 0 0 0.2400 -2.5800 0.0000 C 0 0 0 0 0 0 -0.6400 -2.1000 0.0000 C 0 0 0 0 0 0 -0.6400 -1.0800 0.0000 C 0 0 0 0 0 0 0.2400 -3.5900 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 24 1 0 2 3 1 0 2 23 2 0 3 4 2 0 3 15 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 14 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 13 1 0 10 11 1 0 10 12 1 0 13 14 2 0 15 16 1 0 16 17 1 0 16 22 2 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 24 25 1 0 24 29 2 0 25 26 2 0 26 27 1 0 27 28 2 0 27 30 1 0 28 29 1 0 M END > (4779) ST095536 > (4779) C24H21F2N3O > (4779) 405.447174072266 > (4779) > (4779) 60 > (4779) C > (4779) 9 > (4779) MyriaScreenII > (4779) http://myriascreen.com/ > (4779) N1(C(C(Nc2ccc(cc2)F)=CC1c1ccc(cc1)N(C)C)=O)c1ccc(cc1)F > (4779) 5-[4-(dimethylamino)phenyl]-1-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-3-pyr rolin-2-one > (4779) 4 > (4779) 3 > (4779) 0 > (4779) -5.75289344787598 > (4779) 6.38607215881348 > (4779) 1 > (4779) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.3200 2.4900 0.0000 C 0 0 0 0 0 0 -1.3400 2.2800 0.0000 N 0 0 0 0 0 0 -1.0300 1.3300 0.0000 C 0 0 0 0 0 0 -0.0800 1.0200 0.0000 S 0 0 0 0 0 0 -0.0800 0.0200 0.0000 C 0 0 0 0 0 0 -1.0300 -0.2900 0.0000 C 0 0 0 0 0 0 -1.3400 -1.2400 0.0000 C 0 0 0 0 0 0 -0.6700 -1.9800 0.0000 C 0 0 0 0 0 0 -0.9800 -2.9300 0.0000 C 0 0 0 0 0 0 -1.9600 -3.1400 0.0000 C 0 0 0 0 0 0 -2.6300 -2.4000 0.0000 C 0 0 0 0 0 0 -2.3200 -1.4500 0.0000 C 0 0 0 0 0 0 -2.2700 -4.0900 0.0000 F 0 0 0 0 0 0 -1.6200 0.5200 0.0000 N 0 0 0 0 0 0 -0.6700 3.0200 0.0000 C 0 0 0 0 0 0 0.3100 2.8200 0.0000 C 0 0 0 0 0 0 0.9800 3.5600 0.0000 C 0 0 0 0 0 0 1.9600 3.3500 0.0000 C 0 0 0 0 0 0 2.6300 4.0900 0.0000 O 0 0 0 0 0 0 2.2700 2.4000 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 14 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 14 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 2 0 M END > (4780) ST095541 > (4780) C14H15FN2O2S > (4780) 294.349792480469 > (4780) > (4780) 60 > (4780) D > (4780) 9 > (4780) MyriaScreenII > (4780) http://myriascreen.com/ > (4780) CN(c1nc(cs1)c1ccc(cc1)F)CCCC(=O)O > (4780) 4-{[4-(4-fluorophenyl)(1,3-thiazol-2-yl)]methylamino}butanoic acid > (4780) 4 > (4780) 4 > (4780) 5 > (4780) -4.06722497940063 > (4780) 3.00575804710388 > (4780) 2 > (4780) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -1.8400 1.1100 0.0000 C 0 0 0 0 0 0 -0.8400 1.0200 0.0000 N 0 0 0 0 0 0 -0.4000 0.1300 0.0000 C 0 0 0 0 0 0 -0.9700 -0.6900 0.0000 O 0 0 0 0 0 0 0.5900 0.0400 0.0000 C 0 0 0 0 0 0 1.0200 -0.8800 0.0000 C 0 0 0 0 0 0 2.0100 -0.9600 0.0000 C 0 0 0 0 0 0 2.4400 -1.8800 0.0000 C 0 0 0 0 0 0 3.4400 -1.9600 0.0000 C 0 0 0 0 0 0 -2.3400 1.9600 0.0000 N 0 0 0 0 0 0 -3.3200 1.7500 0.0000 C 0 0 0 0 0 0 -3.4400 0.7700 0.0000 C 0 0 0 0 0 0 -2.5200 0.3600 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 13 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 2 0 12 13 1 0 M END > (4781) ST095542 > (4781) C9H14N2OS > (4781) 198.289047241211 > (4781) > (4781) 60 > (4781) E > (4781) 9 > (4781) MyriaScreenII > (4781) http://myriascreen.com/ > (4781) c1(NC(=O)CCCCC)nccs1 > (4781) N-(1,3-thiazol-2-yl)hexanamide > (4781) 3 > (4781) 4 > (4781) 4 > (4781) -3.4371337890625 > (4781) 2.09125280380249 > (4781) 1 > (4781) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 0.5400 -0.0900 0.0000 C 0 0 0 0 0 0 -0.4900 -0.0900 0.0000 C 0 0 0 0 0 0 -0.8000 -1.0600 0.0000 C 0 0 0 0 0 0 0.0300 -1.6400 0.0000 O 0 0 0 0 0 0 0.8500 -1.0500 0.0000 C 0 0 0 0 0 0 1.8000 -1.3500 0.0000 C 0 0 0 0 0 0 -1.7400 -1.3700 0.0000 C 0 0 0 0 0 0 -1.0700 0.7100 0.0000 C 0 0 0 0 0 0 -2.0800 0.6100 0.0000 O 0 0 0 0 0 0 -0.6100 1.5500 0.0000 O 0 0 0 0 0 0 1.1300 0.7100 0.0000 C 0 0 0 0 0 0 0.7300 1.6400 0.0000 O 0 0 0 0 0 0 2.0800 0.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 11 1 0 2 3 2 0 2 8 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 8 9 2 0 8 10 1 0 11 12 2 0 11 13 1 0 M END > (4782) ST095543 > (4782) C8H8O5 > (4782) 184.148513793945 > (4782) > (4782) 60 > (4782) F > (4782) 9 > (4782) MyriaScreenII > (4782) http://myriascreen.com/ > (4782) c1(c(c(C)oc1C)C(=O)O)C(=O)O > (4782) 2,5-dimethylfuran-3,4-dicarboxylic acid > (4782) 5 > (4782) 4 > (4782) 4 > (4782) -2.78926134109497 > (4782) 1.48716020584106 > (4782) 5 > (4782) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -0.4300 1.0000 0.0000 N 0 0 0 0 0 0 -0.4400 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 N 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 N 0 0 0 0 0 0 0.4300 1.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 N 0 0 0 0 0 0 2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 2.1600 -2.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 N 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 3 0 11 12 1 0 11 13 1 0 M END > (4783) ST095549 > (4783) C7H10N6 > (4783) 178.196838378906 > (4783) > (4783) 60 > (4783) G > (4783) 9 > (4783) MyriaScreenII > (4783) http://myriascreen.com/ > (4783) n1c(N(C)C)nc(nc1N)CC#N > (4783) 2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethanenitrile > (4783) 6 > (4783) 4 > (4783) 1 > (4783) -2.56561803817749 > (4783) -0.486572027206421 > (4783) 0 > (4783) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 0.7700 0.3300 0.0000 N 0 0 0 0 0 0 -0.0700 -0.1500 0.0000 C 0 0 0 0 0 0 -0.9000 0.3300 0.0000 C 0 0 0 0 0 0 -0.9000 1.3000 0.0000 C 0 0 0 0 0 0 0.7700 1.3000 0.0000 C 0 0 0 0 0 0 1.3700 2.0900 0.0000 O 0 0 0 0 0 0 -1.7400 1.7800 0.0000 C 0 0 0 0 0 0 -2.5800 1.3000 0.0000 C 0 0 0 0 0 0 -2.5800 0.3300 0.0000 C 0 0 0 0 0 0 -1.7400 -0.1500 0.0000 C 0 0 0 0 0 0 0.7700 -0.6400 0.0000 C 0 0 0 0 0 0 0.7700 -1.6100 0.0000 C 0 0 0 0 0 0 1.6100 -2.0900 0.0000 C 0 0 0 0 0 0 2.4500 -1.6100 0.0000 C 0 0 0 0 0 0 2.4500 -0.6400 0.0000 C 0 0 0 0 0 0 1.6100 -0.1500 0.0000 C 0 0 0 0 0 0 -0.9100 -0.6400 0.0000 O 0 0 0 0 0 0 1.6100 0.8200 0.0000 C 0 0 0 0 0 0 2.0900 1.6600 0.0000 C 0 0 0 0 0 0 2.5800 0.8200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 1 0 2 11 1 0 2 17 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 1 0 18 20 1 0 19 20 1 0 M END > (4784) ST095553 > (4784) C17H15NO2 > (4784) 265.311645507813 > (4784) > (4784) 60 > (4784) H > (4784) 9 > (4784) MyriaScreenII > (4784) http://myriascreen.com/ > (4784) N1(C(c2ccccc2C1=O)(c1ccccc1)O)C1CC1 > (4784) 2-cyclopropyl-3-hydroxy-3-phenylisoindolin-1-one > (4784) 3 > (4784) 4 > (4784) 2 > (4784) -4.32978677749634 > (4784) 3.89605069160461 > (4784) 2 > (4784) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 -0.0200 -0.9300 0.0000 C 0 0 0 0 0 0 0.5700 -0.1200 0.0000 N 0 0 0 0 0 0 1.5200 -0.4300 0.0000 C 0 0 0 0 0 0 1.5200 -1.4300 0.0000 N 0 0 0 0 0 0 0.5700 -1.7400 0.0000 N 0 0 0 0 0 0 -1.0200 -0.9300 0.0000 C 0 0 0 0 0 0 -1.5200 -0.0700 0.0000 N 0 0 0 0 0 0 -1.0200 0.8000 0.0000 C 0 0 0 0 0 0 -0.1500 1.3000 0.0000 C 0 0 0 0 0 0 -1.0200 1.8000 0.0000 C 0 0 0 0 0 0 -1.5200 -1.8000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 6 1 0 2 3 2 0 3 4 1 0 4 5 1 0 6 7 1 0 6 11 2 0 7 8 1 0 8 9 1 0 8 10 1 0 9 10 1 0 M END > (4785) ST095562 > (4785) C6H8N4O > (4785) 152.155883789063 > (4785) > (4785) 60 > (4785) A > (4785) 10 > (4785) MyriaScreenII > (4785) http://myriascreen.com/ > (4785) c1(nc[nH]n1)C(NC1CC1)=O > (4785) 1H-1,2,4-triazol-3-yl-N-cyclopropylcarboxamide > (4785) 5 > (4785) 4 > (4785) 2 > (4785) -2.16940832138062 > (4785) -0.661841690540314 > (4785) 1 > (4785) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.8500 -1.2500 0.0000 C 0 0 0 0 0 0 0.0100 -1.7100 0.0000 C 0 0 0 0 0 0 0.8800 -1.2000 0.0000 C 0 0 0 0 0 0 0.8800 -0.2300 0.0000 C 0 0 0 0 0 0 0.0100 0.2800 0.0000 C 0 0 0 0 0 0 -0.8500 -0.2300 0.0000 C 0 0 0 0 0 0 0.0100 1.2500 0.0000 O 0 0 0 0 0 0 0.8800 1.7600 0.0000 C 0 0 0 0 0 0 0.8800 2.7700 0.0000 C 0 0 0 0 0 0 1.7400 3.2400 0.0000 N 0 0 0 0 0 0 0.0100 -2.7300 0.0000 C 0 0 0 0 0 0 -0.8500 -3.2400 0.0000 C 0 0 0 0 0 0 -1.7400 -2.7300 0.0000 C 0 0 0 0 0 0 -1.7400 -1.7600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (4786) ST095570 > (4786) C12H17NO > (4786) 191.27311706543 > (4786) HCl > (4786) 60 > (4786) B > (4786) 10 > (4786) MyriaScreenII > (4786) http://myriascreen.com/ > (4786) c12c(ccc(c1)OCCN)CCCC2 > (4786) 2-(2-5,6,7,8-tetrahydronaphthyloxy)ethylamine > (4786) 2 > (4786) 4 > (4786) 3 > (4786) -3.68853211402893 > (4786) 2.95461940765381 > (4786) 1 > (4786) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 21 0 0 0 0 0 0 0 0999 V2000 1.4700 1.1200 0.0000 C 0 0 0 0 0 0 0.8200 0.3400 0.0000 C 0 0 0 0 0 0 -0.1900 0.5200 0.0000 C 0 0 0 0 0 0 -0.5400 1.4700 0.0000 C 0 0 0 0 0 0 0.1100 2.2500 0.0000 C 0 0 0 0 0 0 1.1100 2.0800 0.0000 C 0 0 0 0 0 0 1.7600 2.8600 0.0000 C 0 0 0 0 0 0 1.4100 3.8100 0.0000 C 0 0 0 0 0 0 0.4000 3.9700 0.0000 C 0 0 0 0 0 0 -0.2400 3.1900 0.0000 C 0 0 0 0 0 0 0.2300 0.8100 0.0000 C 0 0 0 0 0 0 0.8700 1.5900 0.0000 C 0 0 0 0 0 0 -0.7800 0.7200 0.0000 C 0 0 0 0 0 0 -1.7600 0.9800 0.0000 N 0 0 0 0 0 0 -0.8300 -0.2600 0.0000 C 0 0 0 0 0 0 -0.4700 -1.2100 0.0000 C 0 0 0 0 0 0 0.5200 -1.3800 0.0000 C 0 0 0 0 0 0 1.1700 -0.6000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 12 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 15 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 13 1 0 13 14 1 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (4787) ST095572 > (4787) C17H17N > (4787) 235.328720092773 > (4787) HCl > (4787) 60 > (4787) C > (4787) 10 > (4787) MyriaScreenII > (4787) http://myriascreen.com/ > (4787) C12c3c(cccc3)C(c3c1cccc3)C(C2)CN > (4787) tetracyclo[6.6.2.0<2,7>.0<9,14>]hexadeca-2(7),3,5,9,11,13-hexaen-15-ylmethylam ine > (4787) 1 > (4787) 4 > (4787) 1 > (4787) -4.40087890625 > (4787) 4.40950870513916 > (4787) 0 > (4787) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 3.0300 -2.0000 0.0000 N 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 2.0000 0.0000 O 0 0 0 0 0 0 -3.0300 2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 18 1 0 6 7 1 0 7 8 2 0 7 17 1 0 8 9 1 0 9 10 1 0 9 16 2 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 18 19 1 0 20 21 1 0 M END > (4788) ST095582 > (4788) C16H21N3O2 > (4788) 287.361755371094 > (4788) > (4788) 60 > (4788) D > (4788) 10 > (4788) MyriaScreenII > (4788) http://myriascreen.com/ > (4788) c12c(ccc(c1c(cc(n2)N1CCNCC1)C)OC)OC > (4788) 5,8-dimethoxy-4-methyl-2-piperazinylquinoline > (4788) 5 > (4788) 4 > (4788) 2 > (4788) -4.20839023590088 > (4788) 2.86440777778625 > (4788) 2 > (4788) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 1.9600 -0.1600 0.0000 C 0 0 0 0 0 0 1.5600 -1.0700 0.0000 C 0 0 0 0 0 0 2.1500 -1.8800 0.0000 O 0 0 0 0 0 0 0.5600 -1.1800 0.0000 N 0 0 0 0 0 0 -0.0300 -0.3600 0.0000 C 0 0 0 0 0 0 -1.0200 -0.4700 0.0000 C 0 0 0 0 0 0 -1.6100 0.3400 0.0000 C 0 0 0 0 0 0 -2.6100 0.3400 0.0000 O 0 0 0 0 0 0 -2.9100 1.2900 0.0000 C 0 0 0 0 0 0 -2.1100 1.8800 0.0000 C 0 0 0 0 0 0 -1.3000 1.2900 0.0000 C 0 0 0 0 0 0 2.9100 0.1500 0.0000 S 0 0 0 0 0 0 2.9100 1.1500 0.0000 C 0 0 0 0 0 0 1.9600 1.4600 0.0000 C 0 0 0 0 0 0 1.3800 0.6400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 15 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (4789) ST095589 > (4789) C11H11NO2S > (4789) 221.279876708984 > (4789) > (4789) 60 > (4789) E > (4789) 10 > (4789) MyriaScreenII > (4789) http://myriascreen.com/ > (4789) c1(C(=O)NCCc2occc2)sccc1 > (4789) N-(2-(2-furyl)ethyl)-2-thienylcarboxamide > (4789) 3 > (4789) 4 > (4789) 4 > (4789) -3.74820804595947 > (4789) 2.88509702682495 > (4789) 2 > (4789) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.2900 -1.6000 0.0000 C 0 0 0 0 0 0 -2.1600 -1.1000 0.0000 C 0 0 0 0 0 0 -2.1600 -0.1000 0.0000 C 0 0 0 0 0 0 -1.2900 0.4000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.1000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.1000 0.0000 C 0 0 0 0 0 0 0.4400 0.4000 0.0000 C 0 0 0 0 0 0 1.3500 -0.0100 0.0000 N 0 0 0 0 0 0 2.0200 0.7400 0.0000 C 0 0 0 0 0 0 1.5200 1.6000 0.0000 N 0 0 0 0 0 0 0.5500 1.3900 0.0000 N 0 0 0 0 0 0 3.0200 0.7400 0.0000 N 0 0 0 0 0 0 -3.0200 -1.6000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 13 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 M END > (4790) ST095596 > (4790) C8H7ClN4 > (4790) 194.623245239258 > (4790) > (4790) 60 > (4790) F > (4790) 10 > (4790) MyriaScreenII > (4790) http://myriascreen.com/ > (4790) c1c(ccc(c1)c1nnc([nH]1)N)Cl > (4790) 5-(4-chlorophenyl)-4H-1,2,4-triazole-3-ylamine > (4790) 4 > (4790) 4 > (4790) 0 > (4790) -3.12579751014709 > (4790) 1.77388274669647 > (4790) 0 > (4790) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -1.1200 1.8800 0.0000 C 0 0 0 0 0 0 -1.5300 0.9700 0.0000 C 0 0 0 0 0 0 -1.0300 0.1000 0.0000 C 0 0 0 0 0 0 -0.0300 0.1000 0.0000 N 0 0 0 0 0 0 0.2800 -0.8500 0.0000 C 0 0 0 0 0 0 1.1500 -1.3500 0.0000 N 0 0 0 0 0 0 2.0600 -0.9400 0.0000 C 0 0 0 0 0 0 2.7300 -1.6900 0.0000 C 0 0 0 0 0 0 2.2300 -2.5500 0.0000 C 0 0 0 0 0 0 1.2500 -2.3400 0.0000 C 0 0 0 0 0 0 -0.5300 -1.4400 0.0000 O 0 0 0 0 0 0 -1.3400 -0.8500 0.0000 N 0 0 0 0 0 0 -2.5200 1.0700 0.0000 N 0 0 0 0 0 0 -2.7300 2.0500 0.0000 O 0 0 0 0 0 0 -1.8600 2.5500 0.0000 N 0 0 0 0 0 0 -0.1200 1.8800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 16 1 0 2 3 1 0 2 13 2 0 3 4 1 0 3 12 2 0 4 5 2 0 5 6 1 0 5 11 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 13 14 1 0 14 15 1 0 M END > (4791) ST095597 > (4791) C8H10N6O2 > (4791) 222.206634521484 > (4791) > (4791) 60 > (4791) G > (4791) 10 > (4791) MyriaScreenII > (4791) http://myriascreen.com/ > (4791) c1(nonc1c1noc(n1)N1CCCC1)N > (4791) 4-(5-pyrrolidinyl-1,2,4-oxadiazol-3-yl)-1,2,5-oxadiazole-3-ylamine > (4791) 8 > (4791) 4 > (4791) 1 > (4791) -2.50368189811707 > (4791) -0.827414453029633 > (4791) 2 > (4791) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 3.7700 2.7500 0.0000 C 0 0 0 0 0 0 3.2700 3.6200 0.0000 C 0 0 0 0 0 0 2.2900 3.4100 0.0000 C 0 0 0 0 0 0 2.1800 2.4200 0.0000 C 0 0 0 0 0 0 1.3200 1.9200 0.0000 C 0 0 0 0 0 0 1.3200 0.9200 0.0000 N 0 0 0 0 0 0 0.4500 0.4200 0.0000 C 0 0 0 0 0 0 -0.4100 0.9200 0.0000 C 0 0 0 0 0 0 -0.7200 1.8700 0.0000 C 0 0 0 0 0 0 -1.7200 1.8700 0.0000 C 0 0 0 0 0 0 -2.0300 0.9200 0.0000 C 0 0 0 0 0 0 -2.9000 0.4200 0.0000 C 0 0 0 0 0 0 -3.7700 0.9200 0.0000 O 0 0 0 0 0 0 -2.9000 -0.5800 0.0000 N 0 0 0 0 0 0 -2.0300 -1.0800 0.0000 C 0 0 0 0 0 0 -2.0300 -2.0800 0.0000 C 0 0 0 0 0 0 -2.8400 -2.6700 0.0000 C 0 0 0 0 0 0 -2.5300 -3.6200 0.0000 C 0 0 0 0 0 0 -1.5300 -3.6200 0.0000 C 0 0 0 0 0 0 -1.2200 -2.6700 0.0000 O 0 0 0 0 0 0 -1.2200 0.3300 0.0000 S 0 0 0 0 0 0 0.4500 -0.5800 0.0000 O 0 0 0 0 0 0 3.1000 2.0100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 23 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 23 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 22 2 0 8 9 2 0 8 21 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 21 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 20 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (4792) ST095601 > (4792) C16H22N2O4S > (4792) 338.427764892578 > (4792) > (4792) 60 > (4792) H > (4792) 10 > (4792) MyriaScreenII > (4792) http://myriascreen.com/ > (4792) C1OC(CC1)CNC(=O)c1ccc(s1)C(NCC1OCCC1)=O > (4792) N-(oxolan-2-ylmethyl){5-[N-(oxolan-2-ylmethyl)carbamoyl](2-thienyl)}carboxamid e > (4792) 6 > (4792) 4 > (4792) 6 > (4792) -3.78522229194641 > (4792) 1.36777079105377 > (4792) 4 > (4792) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 1.6500 -1.9000 0.0000 C 0 0 0 0 0 0 2.4700 -0.4700 0.0000 C 0 0 0 0 0 0 1.6500 -0.9500 0.0000 C 0 0 0 0 0 0 0.8200 -0.4700 0.0000 C 0 0 0 0 0 0 0.8200 0.4800 0.0000 N 0 0 0 0 0 0 0.0000 0.9500 0.0000 C 0 0 0 0 0 0 0.0000 1.9000 0.0000 N 0 0 0 0 0 0 -0.8200 0.4800 0.0000 N 0 0 0 0 0 0 -0.8200 -0.4700 0.0000 C 0 0 0 0 0 0 -1.6500 -0.9500 0.0000 N 0 0 0 0 0 0 -1.6500 -1.9000 0.0000 C 0 0 0 0 0 0 -2.4700 -0.4700 0.0000 C 0 0 0 0 0 0 0.0000 -0.9500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 9 13 1 0 10 11 1 0 10 12 1 0 M END > (4793) ST095603 > (4793) C8H13N5 > (4793) 179.224914550781 > (4793) > (4793) 60 > (4793) A > (4793) 11 > (4793) MyriaScreenII > (4793) http://myriascreen.com/ > (4793) C1C(c2nc(nc(n2)N)N(C)C)C1 > (4793) (4-amino-6-cyclopropyl(1,3,5-triazin-2-yl))dimethylamine > (4793) 5 > (4793) 4 > (4793) 1 > (4793) -3.16409754753113 > (4793) 1.41181993484497 > (4793) 0 > (4793) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.0600 -1.2600 0.0000 C 0 0 0 0 0 0 -0.9000 -1.5800 0.0000 C 0 0 0 0 0 0 -0.8900 -2.5800 0.0000 C 0 0 0 0 0 0 0.0700 -2.8800 0.0000 S 0 0 0 0 0 0 0.6500 -2.0600 0.0000 C 0 0 0 0 0 0 -1.7600 -3.0700 0.0000 C 0 0 0 0 0 0 -2.6200 -2.5800 0.0000 C 0 0 0 0 0 0 -2.6200 -1.5800 0.0000 C 0 0 0 0 0 0 -1.7600 -1.0700 0.0000 C 0 0 0 0 0 0 0.3600 -0.3000 0.0000 C 0 0 0 0 0 0 1.3400 -0.0900 0.0000 N 0 0 0 0 0 0 1.6400 0.8600 0.0000 C 0 0 0 0 0 0 0.9600 1.6000 0.0000 C 0 0 0 0 0 0 -0.0400 1.4800 0.0000 S 0 0 0 0 0 0 -0.4500 2.4000 0.0000 C 0 0 0 0 0 0 0.2900 3.0700 0.0000 C 0 0 0 0 0 0 1.1600 2.5800 0.0000 C 0 0 0 0 0 0 2.6200 1.0700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 10 1 0 2 3 2 0 2 9 1 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 18 2 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (4794) ST095608 > (4794) C14H15NOS2 > (4794) 277.411254882813 > (4794) > (4794) 60 > (4794) B > (4794) 11 > (4794) MyriaScreenII > (4794) http://myriascreen.com/ > (4794) c1(c2c(CCCC2)sc1)CNC(c1sccc1)=O > (4794) N-(4,5,6,7-tetrahydrobenzo[b]thiophen-3-ylmethyl)-2-thienylcarboxamide > (4794) 2 > (4794) 4 > (4794) 3 > (4794) -4.58862972259521 > (4794) 4.71239948272705 > (4794) 1 > (4794) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 0.9600 1.6000 0.0000 C 0 0 0 0 0 0 -0.0400 1.4800 0.0000 C 0 0 0 0 0 0 -0.4400 2.4000 0.0000 C 0 0 0 0 0 0 0.3000 3.0700 0.0000 S 0 0 0 0 0 0 1.1700 2.5700 0.0000 C 0 0 0 0 0 0 -1.4300 2.5000 0.0000 C 0 0 0 0 0 0 -2.0200 1.6800 0.0000 C 0 0 0 0 0 0 -1.6100 0.7700 0.0000 C 0 0 0 0 0 0 -0.6100 0.6600 0.0000 C 0 0 0 0 0 0 1.6400 0.8600 0.0000 C 0 0 0 0 0 0 1.3400 -0.0900 0.0000 N 0 0 0 0 0 0 0.3600 -0.3000 0.0000 C 0 0 0 0 0 0 0.0600 -1.2600 0.0000 C 0 0 0 0 0 0 -0.9000 -1.5700 0.0000 C 0 0 0 0 0 0 -0.8900 -2.5800 0.0000 C 0 0 0 0 0 0 0.0700 -2.8800 0.0000 S 0 0 0 0 0 0 0.6500 -2.0600 0.0000 C 0 0 0 0 0 0 -1.7600 -3.0700 0.0000 C 0 0 0 0 0 0 -2.6200 -2.5800 0.0000 C 0 0 0 0 0 0 -2.6200 -1.5700 0.0000 C 0 0 0 0 0 0 -1.7600 -1.0700 0.0000 C 0 0 0 0 0 0 2.6200 1.0700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 10 1 0 2 3 2 0 2 9 1 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 22 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 2 0 14 21 1 0 15 16 1 0 15 18 1 0 16 17 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (4795) ST095609 > (4795) C18H21NOS2 > (4795) 331.502868652344 > (4795) > (4795) 60 > (4795) C > (4795) 11 > (4795) MyriaScreenII > (4795) http://myriascreen.com/ > (4795) c1(c2c(CCCC2)sc1)C(NCc1c2c(CCCC2)sc1)=O > (4795) 4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl-N-(4,5,6,7-tetrahydrobenzo[b]thiophen- 3-ylmethyl)carboxamide > (4795) 2 > (4795) 3 > (4795) 3 > (4795) -5.33992958068848 > (4795) 6.2420482635498 > (4795) 1 > (4795) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 1.2900 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5100 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 O 0 0 0 0 0 0 -2.1700 0.0000 0.0000 O 0 0 0 0 0 0 0.4300 -1.4900 0.0000 C 0 0 0 0 0 0 1.2900 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 1.5000 0.0000 O 0 0 0 0 0 0 3.0300 0.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 M END > (4796) ST095615 > (4796) C8H13NO4 > (4796) 187.195556640625 > (4796) HCl > (4796) 60 > (4796) D > (4796) 11 > (4796) MyriaScreenII > (4796) http://myriascreen.com/ > (4796) C(C1CCN(CC1)CC(=O)O)(=O)O > (4796) 1-(carboxymethyl)piperidine-4-carboxylic acid > (4796) 5 > (4796) 4 > (4796) 4 > (4796) -2.30338144302368 > (4796) -0.468901216983795 > (4796) 4 > (4796) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.2300 0.0600 0.0000 C 0 0 0 0 0 0 -0.2200 -0.9700 0.0000 C 0 0 0 0 0 0 0.3800 -1.5700 0.0000 C 0 0 0 0 0 0 1.3700 -1.4100 0.0000 N 0 0 0 0 0 0 1.8500 -0.4800 0.0000 C 0 0 0 0 0 0 1.4000 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.6700 0.0000 O 0 0 0 0 0 0 2.8600 -0.5100 0.0000 O 0 0 0 0 0 0 -1.1000 -1.4800 0.0000 C 0 0 0 0 0 0 -1.9900 -0.9700 0.0000 C 0 0 0 0 0 0 -1.9800 0.0500 0.0000 C 0 0 0 0 0 0 -1.1000 0.5600 0.0000 C 0 0 0 0 0 0 -1.1100 1.5700 0.0000 N 0 0 0 0 0 0 -2.8600 -1.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 12 2 0 2 3 1 0 2 9 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 2 0 6 7 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 1 0 M END > (4797) ST095618 > (4797) C10H12N2O2 > (4797) 192.217559814453 > (4797) > (4797) 60 > (4797) E > (4797) 11 > (4797) MyriaScreenII > (4797) http://myriascreen.com/ > (4797) c12c(CNC(CO1)=O)cc(cc2N)C > (4797) 9-amino-7-methyl-2H,4H,5H-benzo[f]1,4-oxazaperhydroepin-3-one > (4797) 4 > (4797) 4 > (4797) 0 > (4797) -2.96708536148071 > (4797) 0.795144259929657 > (4797) 2 > (4797) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 1.0300 -0.7300 0.0000 C 0 0 0 0 0 0 0.3500 0.0100 0.0000 N 0 0 0 0 0 0 -0.5400 -0.4000 0.0000 C 0 0 0 0 0 0 -0.4400 -1.3900 0.0000 C 0 0 0 0 0 0 0.5300 -1.6000 0.0000 S 0 0 0 0 0 0 -1.4100 0.1000 0.0000 C 0 0 0 0 0 0 -1.4200 1.1100 0.0000 C 0 0 0 0 0 0 -2.2800 1.6000 0.0000 C 0 0 0 0 0 0 -3.1500 1.1000 0.0000 C 0 0 0 0 0 0 -3.1500 0.1000 0.0000 C 0 0 0 0 0 0 -2.2800 -0.4000 0.0000 C 0 0 0 0 0 0 -4.0100 1.6000 0.0000 Cl 0 0 0 0 0 0 2.0200 -0.6300 0.0000 N 0 0 0 0 0 0 2.6100 -1.4300 0.0000 C 0 0 0 0 0 0 3.6000 -1.3300 0.0000 C 0 0 0 0 0 0 4.0100 -0.4200 0.0000 N 0 0 0 0 0 0 3.4200 0.3900 0.0000 C 0 0 0 0 0 0 2.4300 0.2900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (4798) ST095619 > (4798) C13H14ClN3S > (4798) 279.793090820313 > (4798) 3H2O > (4798) 60 > (4798) F > (4798) 11 > (4798) MyriaScreenII > (4798) http://myriascreen.com/ > (4798) c1(nc(c2ccc(cc2)Cl)cs1)N1CCNCC1 > (4798) 4-(4-chlorophenyl)-2-piperazinyl-1,3-thiazole > (4798) 3 > (4798) 4 > (4798) 0 > (4798) -3.98564553260803 > (4798) 2.6259753704071 > (4798) 0 > (4798) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -1.3800 -0.1600 0.0000 C 0 0 0 0 0 0 -1.3100 -1.1600 0.0000 C 0 0 0 0 0 0 -2.2600 -1.5400 0.0000 N 0 0 0 0 0 0 -2.8800 -0.7700 0.0000 C 0 0 0 0 0 0 -2.3200 0.1000 0.0000 C 0 0 0 0 0 0 -2.8000 0.9700 0.0000 C 0 0 0 0 0 0 -3.8300 1.0100 0.0000 C 0 0 0 0 0 0 -4.3600 0.1800 0.0000 C 0 0 0 0 0 0 -3.8900 -0.7200 0.0000 C 0 0 0 0 0 0 -0.4500 -1.7100 0.0000 O 0 0 0 0 0 0 -0.3700 -0.1500 0.0000 C 0 0 0 0 0 0 0.1400 0.7500 0.0000 C 0 0 0 0 0 0 1.1400 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.5400 0.0000 O 0 0 0 0 0 0 2.6300 1.1800 0.0000 C 0 0 0 0 0 0 2.6300 0.2300 0.0000 C 0 0 0 0 0 0 1.7300 -0.0500 0.0000 C 0 0 0 0 0 0 3.5200 -0.2700 0.0000 C 0 0 0 0 0 0 4.3600 0.2300 0.0000 C 0 0 0 0 0 0 4.3600 1.2300 0.0000 C 0 0 0 0 0 0 3.5200 1.7100 0.0000 C 0 0 0 0 0 0 -0.4000 1.6000 0.0000 O 0 0 0 0 0 0 -1.2000 0.8400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 1 0 1 23 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 11 12 1 0 12 13 1 0 12 22 2 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 15 21 1 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (4799) ST095634 > (4799) C18H13NO4 > (4799) 307.305572509766 > (4799) > (4799) 60 > (4799) G > (4799) 11 > (4799) MyriaScreenII > (4799) http://myriascreen.com/ > (4799) C1(C(c2c(cccc2)N1)(CC(c1oc2ccccc2c1)=O)O)=O > (4799) 3-(2-benzo[d]furan-2-yl-2-oxoethyl)-3-hydroxyindolin-2-one > (4799) 5 > (4799) 4 > (4799) 4 > (4799) -4.18409967422485 > (4799) 3.2130982875824 > (4799) 4 > (4799) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.6900 1.8100 0.0000 C 0 0 0 0 0 0 -3.5000 1.2300 0.0000 C 0 0 0 0 0 0 -3.2000 0.2800 0.0000 C 0 0 0 0 0 0 -2.2000 0.2700 0.0000 C 0 0 0 0 0 0 -1.8900 1.2200 0.0000 C 0 0 0 0 0 0 -0.8900 1.2200 0.0000 S 0 0 0 0 0 0 -0.5800 0.2700 0.0000 C 0 0 0 0 0 0 -1.3900 -0.3200 0.0000 C 0 0 0 0 0 0 -1.3900 -1.3200 0.0000 C 0 0 0 0 0 0 -0.5300 -1.8200 0.0000 O 0 0 0 0 0 0 -0.3800 -2.8100 0.0000 C 0 0 0 0 0 0 -2.2600 -1.8200 0.0000 O 0 0 0 0 0 0 0.3700 -0.0400 0.0000 N 0 0 0 0 0 0 0.5800 -1.0200 0.0000 C 0 0 0 0 0 0 -0.1700 -1.6900 0.0000 O 0 0 0 0 0 0 1.5300 -1.3300 0.0000 C 0 0 0 0 0 0 2.0200 -0.4600 0.0000 C 0 0 0 0 0 0 3.0200 -0.4500 0.0000 C 0 0 0 0 0 0 3.5000 0.4200 0.0000 C 0 0 0 0 0 0 2.9900 1.2800 0.0000 C 0 0 0 0 0 0 1.9900 1.2600 0.0000 C 0 0 0 0 0 0 1.5100 0.3900 0.0000 C 0 0 0 0 0 0 3.4800 2.1600 0.0000 Cl 0 0 0 0 0 0 1.0200 -2.1900 0.0000 C 0 0 0 0 0 0 1.6800 -2.9500 0.0000 C 0 0 0 0 0 0 2.6000 -2.5500 0.0000 C 0 0 0 0 0 0 2.5100 -1.5500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 11 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 24 1 0 16 27 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (4800) ST095641 > (4800) C21H22ClNO3S > (4800) 403.929321289063 > (4800) > (4800) 60 > (4800) H > (4800) 11 > (4800) MyriaScreenII > (4800) http://myriascreen.com/ > (4800) C1CCc2c(c(NC(=O)C3(c4ccc(cc4)Cl)CCCC3)sc12)C(OC)=O > (4800) methyl 2-{[(4-chlorophenyl)cyclopentyl]carbonylamino}-4,5,6-trihydrocyclopenta [2,1-b]thiophene-3-carboxylate > (4800) 4 > (4800) 3 > (4800) 3 > (4800) -5.99474954605103 > (4800) 7.61873149871826 > (4800) 3 > (4800) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -3.2900 -0.4700 0.0000 Cl 0 0 0 0 0 0 -2.3300 -0.4700 0.0000 C 0 0 0 0 0 0 -1.8900 0.2700 0.0000 C 0 0 0 0 0 0 -1.0400 0.2700 0.0000 C 0 0 0 0 0 0 -0.6100 -0.4700 0.0000 C 0 0 0 0 0 0 -1.0400 -1.2200 0.0000 C 0 0 0 0 0 0 -1.8900 -1.2200 0.0000 C 0 0 0 0 0 0 0.2500 -0.9700 0.0000 C 0 0 0 0 0 0 1.2100 -0.4200 0.0000 C 0 0 0 0 0 0 2.3400 -1.0700 0.0000 C 0 0 0 0 0 0 2.3400 -1.9700 0.0000 O 0 0 0 0 0 0 3.2900 -0.5200 0.0000 O 0 0 0 0 0 0 1.5200 0.7300 0.0000 N 0 0 0 0 0 0 0.6300 1.2400 0.0000 C 0 0 0 0 0 0 0.6300 1.9700 0.0000 O 0 0 0 0 0 0 -0.9300 1.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 2 0 10 12 1 0 13 14 1 0 14 15 2 0 14 16 1 0 M END > (4801) S781584 > (4801) C11H12ClNO3 > (4801) 241.673919677734 > (4801) > (4801) 61 > (4801) A > (4801) 2 > (4801) MyriaScreenII > (4801) http://myriascreen.com/ > (4801) Clc1ccc(cc1)CC(C(=O)O)NC(=O)C > (4801) 2-(acetylamino)-3-(4-chlorophenyl)propanoic acid > (4801) 4 > (4801) 4 > (4801) 4 > (4801) -3.19495606422424 > (4801) 1.50749623775482 > (4801) 3 > (4801) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.0100 0.0000 C 0 0 0 0 0 0 0.8800 -0.5100 0.0000 C 0 0 0 0 0 0 0.8800 0.5000 0.0000 C 0 0 0 0 0 0 1.7400 1.0000 0.0000 N 0 0 0 0 0 0 1.7400 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 0.8700 2.5100 0.0000 O 0 0 0 0 0 0 0.0100 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 -0.8500 0.5000 0.0000 O 0 0 0 0 0 0 -0.8600 -0.5200 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0200 0.0000 C 0 0 0 0 0 0 -1.7300 -2.0100 0.0000 C 0 0 0 0 0 0 -0.8600 -2.5100 0.0000 C 0 0 0 0 0 0 0.0000 -2.0100 0.0000 C 0 0 0 0 0 0 -2.6000 -2.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 15 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 5 7 2 0 8 9 1 0 8 10 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (4802) S781738 > (4802) C11H13NO4 > (4802) 223.228561401367 > (4802) > (4802) 61 > (4802) B > (4802) 2 > (4802) MyriaScreenII > (4802) http://myriascreen.com/ > (4802) c1(CC(NC(C)=O)C(O)=O)ccc(cc1)O > (4802) 2-(acetylamino)-3-(4-hydroxyphenyl)propanoic acid > (4802) 5 > (4802) 4 > (4802) 5 > (4802) -2.63663935661316 > (4802) 0.220860153436661 > (4802) 4 > (4802) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 0.4900 0.4600 0.0000 C 0 0 0 0 0 0 -0.3800 -0.0500 0.0000 N 0 0 0 0 0 0 -1.1300 0.6300 0.0000 C 0 0 0 0 0 0 -0.7100 1.5500 0.0000 N 0 0 0 0 0 0 0.2900 1.4400 0.0000 N 0 0 0 0 0 0 -2.1200 0.4300 0.0000 C 0 0 0 0 0 0 -2.3200 1.4200 0.0000 F 0 0 0 0 0 0 -3.1100 0.2400 0.0000 F 0 0 0 0 0 0 -2.4100 -0.4200 0.0000 F 0 0 0 0 0 0 -0.3800 -1.0400 0.0000 C 0 0 0 0 0 0 0.4900 -1.5500 0.0000 C 0 0 0 0 0 0 1.3600 -1.0500 0.0000 C 0 0 0 0 0 0 1.3600 -0.0400 0.0000 C 0 0 0 0 0 0 2.2300 0.4600 0.0000 C 0 0 0 0 0 0 3.1100 -0.0500 0.0000 C 0 0 0 0 0 0 3.1100 -1.0400 0.0000 C 0 0 0 0 0 0 2.2300 -1.5500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 6 8 1 0 6 9 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (4803) S782483 > (4803) C11H8F3N3 > (4803) 239.199951171875 > (4803) > (4803) 61 > (4803) C > (4803) 2 > (4803) MyriaScreenII > (4803) http://myriascreen.com/ > (4803) c12n(c(C(F)(F)F)nn2)CCc2c1cccc2 > (4803) 8-(trifluoromethyl)-5,6,7-trihydro-1,2,4-triazolo[3,4-a]isoquinoline > (4803) 3 > (4803) 4 > (4803) 0 > (4803) -3.66850233078003 > (4803) 2.59800124168396 > (4803) 0 > (4803) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 0.4900 0.4500 0.0000 C 0 0 0 0 0 0 -0.3800 -0.0500 0.0000 N 0 0 0 0 0 0 -1.1100 0.6200 0.0000 C 0 0 0 0 0 0 -0.7000 1.5300 0.0000 N 0 0 0 0 0 0 0.2800 1.4200 0.0000 N 0 0 0 0 0 0 -2.0900 0.4300 0.0000 C 0 0 0 0 0 0 -2.2800 1.4000 0.0000 F 0 0 0 0 0 0 -3.0600 0.2300 0.0000 F 0 0 0 0 0 0 -2.3700 -0.7000 0.0000 F 0 0 0 0 0 0 -0.3800 -1.0300 0.0000 C 0 0 0 0 0 0 0.4900 -1.5300 0.0000 C 0 0 0 0 0 0 1.3400 -1.0300 0.0000 C 0 0 0 0 0 0 1.3400 -0.0400 0.0000 C 0 0 0 0 0 0 2.1900 0.4500 0.0000 C 0 0 0 0 0 0 3.0600 -0.0500 0.0000 C 0 0 0 0 0 0 3.0600 -1.0300 0.0000 C 0 0 0 0 0 0 2.1900 -1.5300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 6 8 1 0 6 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (4804) S782491 > (4804) C11H6F3N3 > (4804) 237.184066772461 > (4804) > (4804) 61 > (4804) D > (4804) 2 > (4804) MyriaScreenII > (4804) http://myriascreen.com/ > (4804) c12n(c(C(F)(F)F)nn2)ccc2c1cccc2 > (4804) 8-(trifluoromethyl)-7-hydro-1,2,4-triazolo[3,4-a]isoquinoline > (4804) 3 > (4804) 4 > (4804) 0 > (4804) -3.78325915336609 > (4804) 2.7864842414856 > (4804) 0 > (4804) 0 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 N 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 N 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 O 0 0 0 0 0 0 -0.0100 2.2500 0.0000 N 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 O 0 0 0 0 0 0 -0.0100 -1.7500 0.0000 C 0 0 0 0 0 0 0.8600 -2.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 1 0 10 11 1 0 M END > (4805) S783455 > (4805) C6H9N3O2 > (4805) 155.156478881836 > (4805) > (4805) 61 > (4805) E > (4805) 2 > (4805) MyriaScreenII > (4805) http://myriascreen.com/ > (4805) c1(c(nc(nc1O)N)O)CC > (4805) 2-amino-5-ethylpyrimidine-4,6-diol > (4805) 5 > (4805) 4 > (4805) 2 > (4805) -2.39308071136475 > (4805) 0.286155551671982 > (4805) 2 > (4805) 4 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.5000 0.3100 0.0000 C 0 0 0 0 0 0 0.5300 1.3100 0.0000 C 0 0 0 0 0 0 -0.3200 1.8400 0.0000 N 0 0 0 0 0 0 -1.2000 1.3600 0.0000 C 0 0 0 0 0 0 -1.2300 0.3600 0.0000 N 0 0 0 0 0 0 -0.3800 -0.1600 0.0000 C 0 0 0 0 0 0 -0.4100 -1.1600 0.0000 N 0 0 0 0 0 0 -1.1400 -1.8500 0.0000 C 0 0 0 0 0 0 0.2800 -1.8900 0.0000 C 0 0 0 0 0 0 -2.0500 1.8900 0.0000 N 0 0 0 0 0 0 1.4900 1.5900 0.0000 N 0 0 0 0 0 0 2.0500 0.7700 0.0000 C 0 0 0 0 0 0 1.4400 -0.0200 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 1 0 11 12 1 0 12 13 2 0 M END > (4806) S783684 > (4806) C7H10N6 > (4806) 178.196838378906 > (4806) > (4806) 61 > (4806) F > (4806) 2 > (4806) MyriaScreenII > (4806) http://myriascreen.com/ > (4806) c12c(nc(nc1N(C)C)N)[nH]cn2 > (4806) (2-aminopurin-6-yl)dimethylamine > (4806) 6 > (4806) 4 > (4806) 0 > (4806) -2.61804151535034 > (4806) -0.185141324996948 > (4806) 0 > (4806) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.4200 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2600 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7700 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2700 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7700 0.0000 C 0 0 0 0 0 0 -3.0300 -2.7600 0.0000 C 0 0 0 0 0 0 -2.1600 -3.2600 0.0000 C 0 0 0 0 0 0 -1.3000 -2.7600 0.0000 C 0 0 0 0 0 0 0.4400 0.2500 0.0000 N 0 0 0 0 0 0 0.4400 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 2.1600 1.2600 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 2.7600 0.0000 C 0 0 0 0 0 0 2.1600 3.2600 0.0000 C 0 0 0 0 0 0 1.3000 2.7600 0.0000 C 0 0 0 0 0 0 -1.2900 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2600 0.0000 O 0 0 0 0 0 0 -2.1600 -0.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 17 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 17 19 2 0 M END > (4807) S783803 > (4807) C16H17NO2 > (4807) 255.316513061523 > (4807) > (4807) 61 > (4807) G > (4807) 2 > (4807) MyriaScreenII > (4807) http://myriascreen.com/ > (4807) C(C(NCc1ccccc1)C(O)=O)c1ccccc1 > (4807) (2S)-3-phenyl-2-[benzylamino]propanoic acid > (4807) 3 > (4807) 4 > (4807) 4 > (4807) -3.90111255645752 > (4807) 3.05524778366089 > (4807) 2 > (4807) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 0.5300 0.9500 0.0000 C 0 0 0 0 0 0 0.5000 -0.0500 0.0000 C 0 0 0 0 0 0 -0.3800 -0.5200 0.0000 C 0 0 0 0 0 0 -1.2300 0.0000 0.0000 N 0 0 0 0 0 0 -1.2000 1.0000 0.0000 C 0 0 0 0 0 0 -0.3200 1.4800 0.0000 N 0 0 0 0 0 0 -2.0500 1.5200 0.0000 S 0 0 0 0 0 0 -0.4100 -1.5200 0.0000 S 0 0 0 0 0 0 1.4400 -0.3800 0.0000 N 0 0 0 0 0 0 2.0500 0.4100 0.0000 C 0 0 0 0 0 0 1.4900 1.2300 0.0000 N 0 0 0 0 0 0 1.7300 -1.3400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 9 10 1 0 9 12 1 0 10 11 2 0 M END > (4808) S784109 > (4808) C6H6N4S2 > (4808) 198.272598266602 > (4808) > (4808) 61 > (4808) H > (4808) 2 > (4808) MyriaScreenII > (4808) http://myriascreen.com/ > (4808) c12c(c(nc(n1)S)S)n(C)cn2 > (4808) 7-methylpurine-2,6-dithiol > (4808) 4 > (4808) 4 > (4808) 2 > (4808) -2.78954720497131 > (4808) -9.00686383247375E-02 > (4808) 0 > (4808) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -1.3200 -0.7700 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7600 0.0000 C 0 0 0 0 0 0 0.4300 1.2700 0.0000 N 0 0 0 0 0 0 1.3200 0.7600 0.0000 C 0 0 0 0 0 0 2.1900 1.2800 0.0000 C 0 0 0 0 0 0 3.0700 0.7800 0.0000 C 0 0 0 0 0 0 3.9500 1.2900 0.0000 C 0 0 0 0 0 0 3.0800 -0.2300 0.0000 C 0 0 0 0 0 0 2.2100 2.0700 0.0000 N 0 0 0 0 0 0 1.3200 -0.2400 0.0000 O 0 0 0 0 0 0 -1.3100 1.2700 0.0000 C 0 0 0 0 0 0 -1.3200 2.2800 0.0000 O 0 0 0 0 0 0 -2.1800 0.7700 0.0000 O 0 0 0 0 0 0 -2.1900 -0.2700 0.0000 C 0 0 0 0 0 0 -3.0700 -0.7700 0.0000 C 0 0 0 0 0 0 -3.0700 -1.7700 0.0000 C 0 0 0 0 0 0 -2.1900 -2.2800 0.0000 C 0 0 0 0 0 0 -1.3200 -1.7700 0.0000 C 0 0 0 0 0 0 -3.9500 -2.2700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 19 1 0 2 3 1 0 3 4 1 0 3 12 1 0 4 5 1 0 5 6 1 0 5 11 2 0 6 7 1 0 6 10 1 0 7 8 1 0 7 9 1 0 12 13 1 0 12 14 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (4809) S784524 > (4809) C14H20N2O4 > (4809) 280.323883056641 > (4809) > (4809) 61 > (4809) A > (4809) 3 > (4809) MyriaScreenII > (4809) http://myriascreen.com/ > (4809) c1(CC(NC(C(C(C)C)N)=O)C(O)=O)ccc(cc1)O > (4809) (2S)-2-((2S)-2-amino-3-methylbutanoylamino)-3-(4-hydroxyphenyl)propanoic acid > (4809) 6 > (4809) 4 > (4809) 6 > (4809) -3.12324666976929 > (4809) 1.19301044940948 > (4809) 4 > (4809) 5 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 0.0900 -0.3800 0.0000 C 0 0 0 0 0 0 0.1200 0.6300 0.0000 C 0 0 0 0 0 0 1.0800 0.9100 0.0000 N 0 0 0 0 0 0 1.6400 0.0800 0.0000 C 0 0 0 0 0 0 1.0300 -0.7100 0.0000 N 0 0 0 0 0 0 1.4200 1.8500 0.0000 C 0 0 0 0 0 0 -0.7300 1.1600 0.0000 N 0 0 0 0 0 0 -1.6100 0.6700 0.0000 C 0 0 0 0 0 0 -1.6400 -0.3300 0.0000 N 0 0 0 0 0 0 -0.7900 -0.8500 0.0000 C 0 0 0 0 0 0 -0.8200 -1.8500 0.0000 S 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 6 1 0 4 5 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 M END > (4810) S785083 > (4810) C6H6N4S > (4810) 166.206604003906 > (4810) > (4810) 61 > (4810) B > (4810) 3 > (4810) MyriaScreenII > (4810) http://myriascreen.com/ > (4810) c12c(n(C)cn2)ncnc1S > (4810) 9-methylpurine-6-thiol > (4810) 4 > (4810) 4 > (4810) 1 > (4810) -2.68668055534363 > (4810) -0.133070558309555 > (4810) 0 > (4810) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 O 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 O 0 0 0 0 0 0 0.4200 -2.0000 0.0000 O 0 0 0 0 0 0 2.1600 -1.0000 0.0000 O 0 0 0 0 0 0 2.1600 1.0000 0.0000 S 0 0 0 0 0 0 2.1600 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -2.1600 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 12 1 0 2 3 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 1 0 6 7 1 0 10 11 1 0 12 13 1 0 M END > (4811) S785563 > (4811) C7H14O5S > (4811) 210.251159667969 > (4811) > (4811) 61 > (4811) C > (4811) 3 > (4811) MyriaScreenII > (4811) http://myriascreen.com/ > (4811) O1C(C(C(O)C(C1SC)O)O)CO > (4811) (4S,6S,2R,3R,5R)-2-(hydroxymethyl)-6-methylthio-2H-3,4,5,6-tetrahydropyran-3,4 ,5-triol > (4811) 5 > (4811) 4 > (4811) 1 > (4811) -1.97012102603912 > (4811) -2.00402688980103 > (4811) 5 > (4811) 4 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 0.9100 1.4600 0.0000 O 0 0 0 0 0 0 0.9100 0.6800 0.0000 C 0 0 0 0 0 0 -0.1900 1.2600 0.0000 C 0 0 0 0 0 0 -1.3100 0.6400 0.0000 C 0 0 0 0 0 0 -2.1000 1.0300 0.0000 C 0 0 0 0 0 0 -3.2700 1.0300 0.0000 C 0 0 0 0 0 0 -2.1000 1.8200 0.0000 C 0 0 0 0 0 0 -0.1900 -0.8600 0.0000 N 0 0 0 0 0 0 0.9800 -0.5200 0.0000 C 0 0 0 0 0 0 1.7100 -1.1200 0.0000 C 0 0 0 0 0 0 2.1000 -0.4300 0.0000 C 0 0 0 0 0 0 2.8800 -0.4300 0.0000 C 0 0 0 0 0 0 3.2700 -1.1200 0.0000 C 0 0 0 0 0 0 2.8800 -1.8200 0.0000 C 0 0 0 0 0 0 2.1000 -1.8200 0.0000 C 0 0 0 0 0 0 1.6900 0.6800 0.0000 O 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 16 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 5 7 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (4812) S785822 > (4812) C13H19NO2 > (4812) 221.299392700195 > (4812) > (4812) 61 > (4812) D > (4812) 3 > (4812) MyriaScreenII > (4812) http://myriascreen.com/ > (4812) O=C(C(CC(C)C)NCc1ccccc1)O > (4812) (2S)-4-methyl-2-[benzylamino]pentanoic acid > (4812) 3 > (4812) 4 > (4812) 5 > (4812) -3.57489228248596 > (4812) 2.55983805656433 > (4812) 2 > (4812) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 0.0300 0.9500 0.0000 C 0 0 0 0 0 0 0.0000 -0.0500 0.0000 C 0 0 0 0 0 0 -0.8800 -0.5200 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 -1.7000 1.0000 0.0000 C 0 0 0 0 0 0 -0.8200 1.4800 0.0000 N 0 0 0 0 0 0 -2.5500 1.5200 0.0000 S 0 0 0 0 0 0 -0.9100 -1.5200 0.0000 O 0 0 0 0 0 0 0.9400 -0.3800 0.0000 N 0 0 0 0 0 0 1.5500 0.4100 0.0000 C 0 0 0 0 0 0 0.9900 1.2300 0.0000 N 0 0 0 0 0 0 2.5500 0.3800 0.0000 S 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 9 10 2 0 10 11 1 0 10 12 1 0 M END > (4813) S787140 > (4813) C5H4N4OS2 > (4813) 200.2451171875 > (4813) > (4813) 61 > (4813) E > (4813) 3 > (4813) MyriaScreenII > (4813) http://myriascreen.com/ > (4813) c12c(c(nc(n2)S)O)nc([nH]1)S > (4813) 2,8-disulfanylpurin-6-ol > (4813) 5 > (4813) 4 > (4813) 3 > (4813) -2.12451672554016 > (4813) -1.44814217090607 > (4813) 1 > (4813) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.3800 0.0000 0.0000 C 0 0 0 0 0 0 -0.4900 0.5000 0.0000 C 0 0 0 0 0 0 -1.3500 0.0000 0.0000 N 0 0 0 0 0 0 -1.3500 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4900 -1.5000 0.0000 N 0 0 0 0 0 0 0.3800 -1.0000 0.0000 C 0 0 0 0 0 0 -2.2100 -1.5000 0.0000 N 0 0 0 0 0 0 -0.4900 1.5000 0.0000 N 0 0 0 0 0 0 1.2500 0.5000 0.0000 N 0 0 0 0 0 0 2.2100 0.2400 0.0000 O 0 0 0 0 0 0 1.5100 1.4700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 2 8 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 9 10 2 0 9 11 1 0 M CHG 2 9 1 11 -1 M END > (4814) S787892 > (4814) C4H5N5O2 > (4814) 155.116195678711 > (4814) > (4814) 61 > (4814) F > (4814) 3 > (4814) MyriaScreenII > (4814) http://myriascreen.com/ > (4814) c1(c(nc(nc1)N)N)[N+](=O)[O-] > (4814) 5-nitropyrimidine-2,4-diamine > (4814) 7 > (4814) 4 > (4814) 0 > (4814) -2.06910920143127 > (4814) -0.960180461406708 > (4814) 2 > (4814) 4 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 1.7400 -0.2900 0.0000 C 0 0 0 0 0 0 2.6200 0.2200 0.0000 C 0 0 0 0 0 0 2.6200 1.2300 0.0000 C 0 0 0 0 0 0 3.4800 1.7300 0.0000 N 0 0 0 0 0 0 3.4800 2.7300 0.0000 C 0 0 0 0 0 0 4.3400 3.2300 0.0000 C 0 0 0 0 0 0 2.6100 3.2300 0.0000 O 0 0 0 0 0 0 1.7500 1.7300 0.0000 C 0 0 0 0 0 0 1.7400 2.7300 0.0000 O 0 0 0 0 0 0 0.8900 1.2300 0.0000 O 0 0 0 0 0 0 0.8800 0.2200 0.0000 C 0 0 0 0 0 0 0.0100 -0.2900 0.0000 C 0 0 0 0 0 0 0.0100 -1.2700 0.0000 C 0 0 0 0 0 0 0.8800 -1.7800 0.0000 C 0 0 0 0 0 0 1.7400 -1.2800 0.0000 C 0 0 0 0 0 0 -0.8600 -1.7700 0.0000 O 0 0 0 0 0 0 -1.7200 -1.2600 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4500 -1.2400 0.0000 C 0 0 0 0 0 0 -4.3300 -1.7300 0.0000 C 0 0 0 0 0 0 -4.3400 -2.7200 0.0000 C 0 0 0 0 0 0 -3.4800 -3.2300 0.0000 C 0 0 0 0 0 0 -2.6200 -2.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 15 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 5 7 2 0 8 9 1 0 8 10 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (4815) S788147 > (4815) C18H19NO4 > (4815) 313.353210449219 > (4815) > (4815) 61 > (4815) G > (4815) 3 > (4815) MyriaScreenII > (4815) http://myriascreen.com/ > (4815) c1(CC(NC(C)=O)C(O)=O)ccc(cc1)OCc1ccccc1 > (4815) (2S)-2-(acetylamino)-3-[4-(phenylmethoxy)phenyl]propanoic acid > (4815) 5 > (4815) 4 > (4815) 4 > (4815) -4.10933065414429 > (4815) 3.03777241706848 > (4815) 4 > (4815) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 11 0 0 0 0 0 0 0 0999 V2000 -0.7400 0.8800 0.0000 C 0 0 0 0 0 0 -0.7400 1.6000 0.0000 O 0 0 0 0 0 0 0.1900 0.2800 0.0000 N 0 0 0 0 0 0 0.8100 -0.5600 0.0000 C 0 0 0 0 0 0 1.7500 -1.0100 0.0000 C 0 0 0 0 0 0 1.7500 -0.3100 0.0000 O 0 0 0 0 0 0 2.5500 -1.0100 0.0000 O 0 0 0 0 0 0 -0.3100 -0.8800 0.0000 C 0 0 0 0 0 0 -1.4300 -0.5600 0.0000 C 0 0 0 0 0 0 -2.5500 -0.5600 0.0000 C 0 0 0 0 0 0 -1.4300 -1.6000 0.0000 C 0 0 0 0 0 0 -1.7800 0.8800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 12 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 9 10 1 0 9 11 1 0 M END > (4816) S789054 > (4816) C8H15NO3 > (4816) 173.212036132813 > (4816) > (4816) 61 > (4816) H > (4816) 3 > (4816) MyriaScreenII > (4816) http://myriascreen.com/ > (4816) C(=O)(NC(C(=O)O)CC(C)C)C > (4816) (2R)-2-(acetylamino)-4-methylpentanoic acid > (4816) 4 > (4816) 4 > (4816) 4 > (4816) -2.60607767105103 > (4816) 0.401266992092133 > (4816) 3 > (4816) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.0200 0.0000 N 0 0 0 0 0 0 -1.3000 0.5100 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 C 0 0 0 0 0 0 -0.4400 2.0100 0.0000 C 0 0 0 0 0 0 0.4300 1.5000 0.0000 N 0 0 0 0 0 0 0.4300 0.5100 0.0000 C 0 0 0 0 0 0 1.3000 0.0100 0.0000 O 0 0 0 0 0 0 -0.4400 3.0100 0.0000 N 0 0 0 0 0 0 -0.4300 -1.0100 0.0000 C 0 0 0 0 0 0 0.4200 -1.5100 0.0000 O 0 0 0 0 0 0 0.4300 -2.5100 0.0000 C 0 0 0 0 0 0 -0.4300 -3.0100 0.0000 C 0 0 0 0 0 0 -1.3000 -2.5100 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (4817) S789097 > (4817) C9H13N3O2 > (4817) 195.221237182617 > (4817) > (4817) 61 > (4817) A > (4817) 4 > (4817) MyriaScreenII > (4817) http://myriascreen.com/ > (4817) n1(ccc(nc1=O)N)C1OCCCC1 > (4817) 3-(2H-3,4,5,6-tetrahydropyran-2-yl)-6-amino-3-hydropyrimidin-2-one > (4817) 5 > (4817) 4 > (4817) 1 > (4817) -3.18268442153931 > (4817) 1.43065309524536 > (4817) 2 > (4817) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.4400 0.0000 0.0000 N 0 0 0 0 0 0 -1.3100 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 N 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3100 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4400 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 O 0 0 0 0 0 0 -1.3100 1.5000 0.0000 O 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 2.1600 -1.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 1 0 2 3 1 0 2 8 2 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (4818) S789224 > (4818) C11H10N2O2 > (4818) 202.212677001953 > (4818) > (4818) 61 > (4818) B > (4818) 4 > (4818) MyriaScreenII > (4818) http://myriascreen.com/ > (4818) n1(c([nH]c(cc1)=O)=O)Cc1ccccc1 > (4818) 1-benzyl-1,3-dihydropyrimidine-2,4-dione > (4818) 4 > (4818) 4 > (4818) 1 > (4818) -3.24219393730164 > (4818) 1.27832221984863 > (4818) 2 > (4818) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 0.5000 0.8600 0.0000 C 0 0 0 0 0 0 -0.5000 0.8600 0.0000 C 0 0 0 0 0 0 -0.9900 -0.0100 0.0000 C 0 0 0 0 0 0 -1.9900 -0.0100 0.0000 N 0 0 0 0 0 0 -2.4900 -0.8800 0.0000 C 0 0 0 0 0 0 -3.5000 -0.8800 0.0000 C 0 0 0 0 0 0 -1.9900 -1.7400 0.0000 O 0 0 0 0 0 0 -0.4900 -0.8700 0.0000 C 0 0 0 0 0 0 -0.9900 -1.7400 0.0000 O 0 0 0 0 0 0 0.5100 -0.8600 0.0000 O 0 0 0 0 0 0 1.0000 1.7300 0.0000 C 0 0 0 0 0 0 2.0000 1.7400 0.0000 C 0 0 0 0 0 0 2.5000 0.8600 0.0000 C 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 3.5000 0.8500 0.0000 I 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 15 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 5 7 2 0 8 9 1 0 8 10 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (4819) S790451 > (4819) C11H12INO3 > (4819) 333.125701904297 > (4819) > (4819) 61 > (4819) C > (4819) 4 > (4819) MyriaScreenII > (4819) http://myriascreen.com/ > (4819) c1(CC(NC(C)=O)C(O)=O)ccc(cc1)I > (4819) (2S)-2-(acetylamino)-3-(4-iodophenyl)propanoic acid > (4819) 4 > (4819) 4 > (4819) 3 > (4819) -3.52378344535828 > (4819) 2.17222261428833 > (4819) 3 > (4819) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 -0.2300 0.1300 0.0000 C 0 0 0 0 0 0 -0.2500 -0.8500 0.0000 C 0 0 0 0 0 0 0.6000 -1.3600 0.0000 C 0 0 0 0 0 0 1.4600 -0.8800 0.0000 N 0 0 0 0 0 0 1.4700 0.1000 0.0000 C 0 0 0 0 0 0 0.6400 0.6000 0.0000 C 0 0 0 0 0 0 0.6300 1.5000 0.0000 C 0 0 0 0 0 0 -0.0500 2.2000 0.0000 O 0 0 0 0 0 0 -0.0300 3.2200 0.0000 C 0 0 0 0 0 0 1.3400 2.1700 0.0000 O 0 0 0 0 0 0 2.3200 0.5700 0.0000 C 0 0 0 0 0 0 3.1600 0.0700 0.0000 C 0 0 0 0 0 0 3.1500 -0.9100 0.0000 C 0 0 0 0 0 0 2.3000 -1.3900 0.0000 C 0 0 0 0 0 0 0.5800 -2.5200 0.0000 C 0 0 0 0 0 0 1.2600 -3.2200 0.0000 O 0 0 0 0 0 0 2.2000 -3.2200 0.0000 C 0 0 0 0 0 0 -0.1200 -3.2000 0.0000 O 0 0 0 0 0 0 -1.2000 -1.4600 0.0000 C 0 0 0 0 0 0 -1.4700 -2.4000 0.0000 O 0 0 0 0 0 0 -2.4500 -2.9600 0.0000 C 0 0 0 0 0 0 -2.1400 -1.1900 0.0000 O 0 0 0 0 0 0 -1.0700 0.6400 0.0000 C 0 0 0 0 0 0 -2.0100 0.4100 0.0000 O 0 0 0 0 0 0 -3.1600 0.4100 0.0000 C 0 0 0 0 0 0 -1.3000 1.5900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 23 1 0 2 3 2 0 2 19 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 14 1 0 5 6 1 0 5 11 1 0 6 7 1 0 7 8 1 0 7 10 2 0 8 9 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 15 18 2 0 16 17 1 0 19 20 1 0 19 22 2 0 20 21 1 0 23 24 1 0 23 26 2 0 24 25 1 0 M END > (4820) S792462 > (4820) C17H17NO8 > (4820) 363.323913574219 > (4820) > (4820) 61 > (4820) D > (4820) 4 > (4820) MyriaScreenII > (4820) http://myriascreen.com/ > (4820) C=1(C(=C(N2C(C1C(OC)=O)C=CC=C2)C(OC)=O)C(OC)=O)C(OC)=O > (4820) methyl 1,3,4-tris(methoxycarbonyl)-9a-hydroquinolizine-2-carboxylate > (4820) 9 > (4820) 4 > (4820) 8 > (4820) -3.88573789596558 > (4820) 1.22660517692566 > (4820) 8 > (4820) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 16 0 0 0 0 0 0 0 0999 V2000 1.4800 -0.7300 0.0000 C 0 0 0 0 0 0 0.4900 -0.7100 0.0000 C 0 0 0 0 0 0 0.0000 -1.5600 0.0000 C 0 0 0 0 0 0 0.4800 -2.4100 0.0000 C 0 0 0 0 0 0 1.4500 -2.4200 0.0000 C 0 0 0 0 0 0 1.9600 -1.5800 0.0000 C 0 0 0 0 0 0 1.9300 -3.2800 0.0000 C 0 0 0 0 0 0 0.0100 0.1400 0.0000 C 0 0 0 0 0 0 2.0900 0.1300 0.0000 C 0 0 0 0 0 0 2.0900 1.1000 0.0000 C 0 0 0 0 0 0 1.1000 1.1100 0.0000 C 0 0 0 0 0 0 1.1000 2.0900 0.0000 C 0 0 0 0 0 0 0.1200 2.0900 0.0000 S 0 0 0 0 0 0 0.1200 0.9900 0.0000 O 0 0 0 0 0 0 -0.9800 2.0900 0.0000 O 0 0 0 0 0 0 0.1200 3.0700 0.0000 O 0 0 0 0 0 0 -2.0900 3.2800 0.0000 Na 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 1 0 2 3 1 0 2 8 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 M CHG 2 16 -1 17 1 M END > (4821) S799610 > (4821) C12H23NaO3S > (4821) 270.368591308594 > (4821) > (4821) 61 > (4821) E > (4821) 4 > (4821) MyriaScreenII > (4821) http://myriascreen.com/ > (4821) C1C(C(CCC1C)C)CCCCS(=O)(=O)[O-].[Na+] > (4821) 4-(2,5-dimethylcyclohexyl)butanesulfonic acid, sodium salt > (4821) 3 > (4821) > (4821) 4 > (4821) 4 > (4821) > (4821) 3 > (4821) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 1.5000 0.0000 O 0 0 0 0 0 0 1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 12 13 1 0 12 14 2 0 M END > (4822) S80064 > (4822) C11H15NO2 > (4822) 193.245635986328 > (4822) > (4822) 61 > (4822) F > (4822) 4 > (4822) MyriaScreenII > (4822) http://myriascreen.com/ > (4822) C1(=C(NC(=C(C1)C(C)=O)C)C)C(C)=O > (4822) 3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridine > (4822) 3 > (4822) 4 > (4822) 2 > (4822) -2.89550495147705 > (4822) 0.218151152133942 > (4822) 2 > (4822) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 0.8200 0.7500 0.0000 C 0 0 0 0 0 0 -0.0600 1.2500 0.0000 C 0 0 0 0 0 0 -0.9100 0.7500 0.0000 N 0 0 0 0 0 0 -0.9100 -0.2500 0.0000 C 0 0 0 0 0 0 -0.0600 -0.7500 0.0000 N 0 0 0 0 0 0 0.8200 -0.2500 0.0000 C 0 0 0 0 0 0 1.6800 -0.7500 0.0000 O 0 0 0 0 0 0 -0.0600 -1.7500 0.0000 C 0 0 0 0 0 0 0.8100 -2.2500 0.0000 C 0 0 0 0 0 0 -1.7800 -0.7500 0.0000 O 0 0 0 0 0 0 -1.7800 1.2500 0.0000 C 0 0 0 0 0 0 -2.6500 0.7500 0.0000 C 0 0 0 0 0 0 -0.0600 2.2500 0.0000 C 0 0 0 0 0 0 1.6800 1.2500 0.0000 N 0 0 0 0 0 0 2.6500 0.9900 0.0000 O 0 0 0 0 0 0 1.9400 2.2200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 10 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 11 12 1 0 14 15 2 0 14 16 1 0 M CHG 2 14 1 16 -1 M END > (4823) S802794 > (4823) C9H13N3O4 > (4823) 227.22004699707 > (4823) > (4823) 61 > (4823) G > (4823) 4 > (4823) MyriaScreenII > (4823) http://myriascreen.com/ > (4823) c1(c(n(c(n(c1=O)CC)=O)CC)C)[N+](=O)[O-] > (4823) 1,3-diethyl-6-methyl-5-nitro-1,3-dihydropyrimidine-2,4-dione > (4823) 7 > (4823) 4 > (4823) 2 > (4823) -3.14152240753174 > (4823) 0.680835366249084 > (4823) 4 > (4823) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.3600 0.6000 0.0000 C 0 0 0 0 0 0 -0.3600 1.5700 0.0000 O 0 0 0 0 0 0 0.3900 0.1700 0.0000 C 0 0 0 0 0 0 1.3100 0.7000 0.0000 C 0 0 0 0 0 0 2.2400 0.1700 0.0000 C 0 0 0 0 0 0 3.1500 0.6900 0.0000 Br 0 0 0 0 0 0 2.2400 -0.9000 0.0000 C 0 0 0 0 0 0 1.3100 -1.4400 0.0000 O 0 0 0 0 0 0 0.3900 -0.9000 0.0000 C 0 0 0 0 0 0 -0.3300 -1.5700 0.0000 C 0 0 0 0 0 0 3.0600 -1.3700 0.0000 O 0 0 0 0 0 0 1.3100 1.1600 0.0000 C 0 0 0 0 0 0 -1.5400 0.6000 0.0000 O 0 0 0 0 0 0 -2.0700 1.5300 0.0000 C 0 0 0 0 0 0 -3.1500 1.5300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 13 1 0 3 4 1 0 3 9 2 0 4 5 2 0 4 12 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 1 0 13 14 1 0 14 15 1 0 M END > (4824) S80331 > (4824) C10H11BrO4 > (4824) 275.098937988281 > (4824) > (4824) 61 > (4824) H > (4824) 4 > (4824) MyriaScreenII > (4824) http://myriascreen.com/ > (4824) C(=O)(c1c(c(Br)c(oc1C)=O)C)OCC > (4824) ethyl 3-bromo-4,6-dimethyl-2-oxopyran-5-carboxylate > (4824) 4 > (4824) 4 > (4824) 3 > (4824) -3.72456932067871 > (4824) 2.68611550331116 > (4824) 4 > (4824) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -3.2700 -0.3300 0.0000 N 0 0 0 0 0 0 -2.3500 -0.8400 0.0000 C 0 0 0 0 0 0 -1.4400 -0.3300 0.0000 C 0 0 0 0 0 0 -0.5300 -0.8400 0.0000 N 0 0 0 0 0 0 0.3800 -0.3300 0.0000 C 0 0 0 0 0 0 1.3000 -0.8400 0.0000 N 0 0 0 0 0 0 2.2100 -0.3300 0.0000 C 0 0 0 0 0 0 2.2100 0.7300 0.0000 N 0 0 0 0 0 0 1.3000 1.2400 0.0000 C 0 0 0 0 0 0 1.3000 1.7900 0.0000 O 0 0 0 0 0 0 0.3800 0.7300 0.0000 C 0 0 0 0 0 0 -0.5300 1.2400 0.0000 N 0 0 0 0 0 0 -1.4400 0.7300 0.0000 C 0 0 0 0 0 0 -2.3500 1.2400 0.0000 N 0 0 0 0 0 0 -3.2700 0.7300 0.0000 C 0 0 0 0 0 0 3.2700 1.3100 0.0000 C 0 0 0 0 0 0 3.0100 -0.8000 0.0000 O 0 0 0 0 0 0 1.3000 -1.7900 0.0000 C 0 0 0 0 0 0 -2.3500 -1.4200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 15 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 13 2 0 4 5 2 0 5 6 1 0 5 11 1 0 6 7 1 0 6 18 1 0 7 8 1 0 7 17 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 M END > (4825) S803634 > (4825) C10H8N6O3 > (4825) 260.212158203125 > (4825) > (4825) 61 > (4825) A > (4825) 5 > (4825) MyriaScreenII > (4825) http://myriascreen.com/ > (4825) n1c(c2nc3n(c(n(c(=O)c3nc2nc1)C)=O)C)O > (4825) 9-hydroxy-1,3-dimethyl-1,3-dihydropyrimidino[4,5-g]pteridine-2,4-dione > (4825) 9 > (4825) 4 > (4825) 1 > (4825) -1.8692375421524 > (4825) -3.92503142356873 > (4825) 3 > (4825) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 1.2500 -0.9700 0.0000 C 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 2.0900 0.4800 0.0000 C 0 0 0 0 0 0 2.9200 0.9600 0.0000 C 0 0 0 0 0 0 3.7600 0.4800 0.0000 O 0 0 0 0 0 0 4.6000 0.9600 0.0000 C 0 0 0 0 0 0 2.9200 1.9300 0.0000 O 0 0 0 0 0 0 -2.0900 0.9600 0.0000 C 0 0 0 0 0 0 -2.0900 -0.9600 0.0000 C 0 0 0 0 0 0 -2.9200 -0.4800 0.0000 O 0 0 0 0 0 0 -3.7600 -0.9600 0.0000 C 0 0 0 0 0 0 -4.6000 -0.4800 0.0000 C 0 0 0 0 0 0 -3.7600 -1.9300 0.0000 C 0 0 0 0 0 0 -3.7600 0.0000 0.0000 C 0 0 0 0 0 0 -2.0900 -1.9300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 13 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 11 1 0 14 15 1 0 14 20 2 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 M END > (4826) S808059 > (4826) C15H23NO4 > (4826) 281.351959228516 > (4826) > (4826) 61 > (4826) B > (4826) 5 > (4826) MyriaScreenII > (4826) http://myriascreen.com/ > (4826) [nH]1c(c(c(c1C)CCC(OC)=O)C)C(OC(C)(C)C)=O > (4826) methyl 3-{5-[(tert-butyl)oxycarbonyl]-2,4-dimethylpyrrol-3-yl}propanoate > (4826) 5 > (4826) 4 > (4826) 6 > (4826) -4.23352909088135 > (4826) 3.47965550422668 > (4826) 4 > (4826) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.9600 0.0000 N 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 1.6700 0.9600 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 3.3400 0.9600 0.0000 C 0 0 0 0 0 0 4.1700 0.4800 0.0000 O 0 0 0 0 0 0 3.3400 1.9300 0.0000 O 0 0 0 0 0 0 -1.6700 0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 C 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 O 0 0 0 0 0 0 -3.3400 -0.9600 0.0000 C 0 0 0 0 0 0 -4.1700 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3400 -1.9300 0.0000 C 0 0 0 0 0 0 -3.3400 0.0000 0.0000 C 0 0 0 0 0 0 -1.6700 -1.9300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 13 1 0 3 4 1 0 3 12 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 13 14 1 0 13 19 2 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 M END > (4827) S808067 > (4827) C14H21NO4 > (4827) 267.325073242188 > (4827) > (4827) 61 > (4827) C > (4827) 5 > (4827) MyriaScreenII > (4827) http://myriascreen.com/ > (4827) [nH]1c(c(c(c1C)CCC(O)=O)C)C(OC(C)(C)C)=O > (4827) 3-{5-[(tert-butyl)oxycarbonyl]-2,4-dimethylpyrrol-3-yl}propanoic acid > (4827) 5 > (4827) 4 > (4827) 6 > (4827) -3.91365003585815 > (4827) 3.10461211204529 > (4827) 4 > (4827) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 S 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 N 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 3.0000 0.0000 C 0 0 0 0 0 0 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0.8700 3.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 4.5000 0.0000 Cl 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -1.3700 -1.8700 0.0000 O 0 0 0 0 0 0 -0.3700 -1.8700 0.0000 O 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 20 2 0 3 21 2 0 4 5 1 0 4 14 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (4828) S809047 > (4828) C20H16ClNO2S > (4828) 369.871276855469 > (4828) > (4828) 61 > (4828) D > (4828) 5 > (4828) MyriaScreenII > (4828) http://myriascreen.com/ > (4828) c12c(S(C(C(N1)c1ccc(cc1)Cl)c1ccccc1)(=O)=O)cccc2 > (4828) 3-(4-chlorophenyl)-2-phenyl-2H,3H,4H-benzo[e]1,4-thiazine-1,1-dione > (4828) 3 > (4828) 4 > (4828) 0 > (4828) -5.16237735748291 > (4828) 5.17025709152222 > (4828) 2 > (4828) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -0.0100 -1.0700 0.0000 N 0 0 0 0 0 0 -0.8600 -1.5600 0.0000 C 0 0 0 0 0 0 -0.8500 -2.5400 0.0000 C 0 0 0 0 0 0 0.0000 -3.0300 0.0000 S 0 0 0 0 0 0 0.8600 -2.5400 0.0000 C 0 0 0 0 0 0 0.8500 -1.5600 0.0000 C 0 0 0 0 0 0 1.7000 -1.0700 0.0000 C 0 0 0 0 0 0 2.5600 -1.5600 0.0000 C 0 0 0 0 0 0 2.5600 -2.5300 0.0000 C 0 0 0 0 0 0 1.7000 -3.0300 0.0000 C 0 0 0 0 0 0 -1.7000 -3.0300 0.0000 C 0 0 0 0 0 0 -2.5600 -2.5400 0.0000 C 0 0 0 0 0 0 -2.5600 -1.5600 0.0000 C 0 0 0 0 0 0 -1.7000 -1.0700 0.0000 C 0 0 0 0 0 0 -0.0100 -0.0800 0.0000 C 0 0 0 0 0 0 0.8300 0.4100 0.0000 C 0 0 0 0 0 0 0.8300 1.4000 0.0000 N 0 0 0 0 0 0 1.6800 2.0300 0.0000 C 0 0 0 0 0 0 1.3500 3.0300 0.0000 C 0 0 0 0 0 0 0.2900 3.0200 0.0000 C 0 0 0 0 0 0 -0.0300 2.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 15 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 11 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 21 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (4829) S811890 > (4829) C18H20N2S > (4829) 296.436279296875 > (4829) > (4829) 61 > (4829) E > (4829) 5 > (4829) MyriaScreenII > (4829) http://myriascreen.com/ > (4829) N1(c2c(Sc3c1cccc3)cccc2)CCN1CCCC1 > (4829) 10-(2-pyrrolidinylethyl)phenothiazine > (4829) 2 > (4829) 4 > (4829) 1 > (4829) -5.0810604095459 > (4829) 5.33285284042358 > (4829) 0 > (4829) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 0.0200 1.2400 0.0000 N 0 0 0 0 0 0 -0.8900 0.7500 0.0000 C 0 0 0 0 0 0 -0.8900 -0.2900 0.0000 C 0 0 0 0 0 0 0.0200 -0.7800 0.0000 S 0 0 0 0 0 0 0.0200 -1.9200 0.0000 O 0 0 0 0 0 0 0.8500 -0.2900 0.0000 C 0 0 0 0 0 0 0.8500 0.7500 0.0000 C 0 0 0 0 0 0 1.7600 1.2400 0.0000 C 0 0 0 0 0 0 2.6200 0.7500 0.0000 C 0 0 0 0 0 0 2.6200 -0.2900 0.0000 C 0 0 0 0 0 0 1.7600 -0.7800 0.0000 C 0 0 0 0 0 0 -1.8000 -0.7800 0.0000 C 0 0 0 0 0 0 -2.6200 -0.2900 0.0000 C 0 0 0 0 0 0 -2.6200 0.7500 0.0000 C 0 0 0 0 0 0 -1.8000 1.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 2 0 2 15 1 0 3 4 1 0 3 12 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (4830) S811947 > (4830) C12H9NOS > (4830) 215.275604248047 > (4830) > (4830) 61 > (4830) F > (4830) 5 > (4830) MyriaScreenII > (4830) http://myriascreen.com/ > (4830) N1c2c(S(=O)c3c1cccc3)cccc2 > (4830) phenothiazin-5-one > (4830) 2 > (4830) 4 > (4830) 0 > (4830) -3.57921314239502 > (4830) 2.12568736076355 > (4830) 1 > (4830) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.8500 -0.0600 0.0000 C 0 0 0 0 0 0 -0.8400 0.9400 0.0000 C 0 0 0 0 0 0 0.0300 1.4200 0.0000 C 0 0 0 0 0 0 0.8900 0.9100 0.0000 C 0 0 0 0 0 0 0.8800 -0.0900 0.0000 C 0 0 0 0 0 0 0.0000 -0.5800 0.0000 C 0 0 0 0 0 0 1.7400 -0.6000 0.0000 S 0 0 0 0 0 0 2.2500 0.2600 0.0000 C 0 0 0 0 0 0 1.2300 -1.4500 0.0000 O 0 0 0 0 0 0 2.6000 -1.1000 0.0000 O 0 0 0 0 0 0 -1.6900 1.4500 0.0000 N 0 0 0 0 0 0 -2.5800 0.9700 0.0000 C 0 0 0 0 0 0 -2.6000 -0.0300 0.0000 C 0 0 0 0 0 0 -1.7400 -0.5500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 2 0 7 10 2 0 11 12 2 0 12 13 1 0 13 14 2 0 M END > (4831) S814733 > (4831) C10H9NO2S > (4831) 207.253005981445 > (4831) > (4831) 61 > (4831) G > (4831) 5 > (4831) MyriaScreenII > (4831) http://myriascreen.com/ > (4831) c12c(ccc(c1)S(C)(=O)=O)nccc2 > (4831) 6-(methylsulfonyl)quinoline > (4831) 3 > (4831) 4 > (4831) 1 > (4831) -3.25475645065308 > (4831) 0.990813732147217 > (4831) 2 > (4831) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.2400 0.5300 0.0000 N 0 0 0 0 0 0 -2.2200 -0.3900 0.0000 C 0 0 0 0 0 0 -3.0200 -0.8600 0.0000 C 0 0 0 0 0 0 -3.8100 -0.4000 0.0000 C 0 0 0 0 0 0 -3.8300 0.5100 0.0000 C 0 0 0 0 0 0 -3.0400 0.9900 0.0000 C 0 0 0 0 0 0 -1.2900 -0.9200 0.0000 C 0 0 0 0 0 0 -0.1900 -0.2800 0.0000 C 0 0 0 0 0 0 0.9200 -0.9300 0.0000 C 0 0 0 0 0 0 2.2300 -0.1700 0.0000 C 0 0 0 0 0 0 3.0300 -0.6300 0.0000 N 0 0 0 0 0 0 3.8200 -0.1700 0.0000 C 0 0 0 0 0 0 3.8200 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.2000 0.0000 C 0 0 0 0 0 0 2.2300 0.7500 0.0000 C 0 0 0 0 0 0 -0.1900 -1.2000 0.0000 O 0 0 0 0 0 0 -0.1900 0.6300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 17 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (4832) S817082 > (4832) C14H16N2O > (4832) 228.293914794922 > (4832) > (4832) 61 > (4832) H > (4832) 5 > (4832) MyriaScreenII > (4832) http://myriascreen.com/ > (4832) n1ccccc1CC(Cc1ncccc1)(O)C > (4832) 2-methyl-1,3-di(2-pyridyl)propan-2-ol > (4832) 3 > (4832) 4 > (4832) 5 > (4832) -3.48385572433472 > (4832) 1.32343876361847 > (4832) 1 > (4832) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 2.1800 -0.6400 0.0000 N 0 0 0 0 0 0 3.1700 -0.6200 0.0000 C 0 0 0 0 0 0 3.6600 0.2600 0.0000 C 0 0 0 0 0 0 4.7000 0.2900 0.0000 C 0 0 0 0 0 0 5.2200 -0.6100 0.0000 C 0 0 0 0 0 0 4.7300 -1.4900 0.0000 C 0 0 0 0 0 0 3.6900 -1.5200 0.0000 C 0 0 0 0 0 0 3.0900 1.2200 0.0000 C 0 0 0 0 0 0 1.9400 1.2100 0.0000 C 0 0 0 0 0 0 1.5000 0.4300 0.0000 C 0 0 0 0 0 0 0.7700 0.4300 0.0000 C 0 0 0 0 0 0 0.7700 -0.1800 0.0000 C 0 0 0 0 0 0 -0.1300 -0.7200 0.0000 C 0 0 0 0 0 0 -0.1300 -1.7500 0.0000 C 0 0 0 0 0 0 0.7700 -2.2500 0.0000 C 0 0 0 0 0 0 1.6600 -1.7500 0.0000 C 0 0 0 0 0 0 1.6600 -0.7200 0.0000 C 0 0 0 0 0 0 0.7700 1.2200 0.0000 C 0 0 0 0 0 0 -0.1300 1.7500 0.0000 C 0 0 0 0 0 0 -0.1300 2.7900 0.0000 C 0 0 0 0 0 0 0.7700 3.2900 0.0000 C 0 0 0 0 0 0 1.6600 2.7900 0.0000 C 0 0 0 0 0 0 1.6600 1.7500 0.0000 C 0 0 0 0 0 0 0.0200 0.8500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 2 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 18 1 0 11 24 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (4833) S825050 > (4833) C22H17NO > (4833) 311.383117675781 > (4833) > (4833) 61 > (4833) A > (4833) 6 > (4833) MyriaScreenII > (4833) http://myriascreen.com/ > (4833) n1c(C(c2ccccc2)(c2ccccc2)O)ccc2c1cccc2 > (4833) diphenyl-2-quinolylmethan-1-ol > (4833) 2 > (4833) 3 > (4833) 2 > (4833) -5.37262344360352 > (4833) 6.09945917129517 > (4833) 1 > (4833) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 22 0 0 1 0 0 0 0 0999 V2000 -2.9000 1.1900 0.0000 S 0 0 0 0 0 0 -2.9000 0.3700 0.0000 O 0 0 0 0 0 0 -2.9000 2.0100 0.0000 O 0 0 0 0 0 0 -1.9300 1.1900 0.0000 O 0 0 0 0 0 0 -1.0000 0.6500 0.0000 C 0 0 1 0 0 0 -0.5300 0.1900 0.0000 H 0 0 0 0 0 0 -1.0000 -0.1400 0.0000 C 0 0 0 0 0 0 -0.1400 -0.6300 0.0000 O 0 0 0 0 0 0 0.7000 -0.1400 0.0000 C 0 0 0 0 0 0 0.7000 0.6800 0.0000 C 0 0 0 0 0 0 -0.1200 1.1500 0.0000 C 0 0 0 0 0 0 -0.1200 2.0300 0.0000 O 0 0 0 0 0 0 1.5200 1.1500 0.0000 O 0 0 0 0 0 0 1.5300 -0.6200 0.0000 C 0 0 0 0 0 0 2.3700 -0.1400 0.0000 O 0 0 0 0 0 0 3.5600 -0.6200 0.0000 S 0 0 0 0 0 0 3.5600 -1.4500 0.0000 O 0 0 0 0 0 0 3.5600 0.2000 0.0000 O 0 0 0 0 0 0 4.5600 -0.6200 0.0000 C 0 0 0 0 0 0 -1.8200 -0.6100 0.0000 O 0 0 0 0 0 0 -2.2000 -2.0300 0.0000 C 0 0 0 0 0 0 -4.5600 1.1900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 2 0 1 4 1 0 1 22 1 0 5 4 1 0 5 6 1 1 5 7 1 0 5 11 1 0 7 8 1 0 7 20 1 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 10 13 1 0 11 12 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 20 21 1 0 M END > (4834) S83039 > (4834) C9H18O10S2 > (4834) 350.367919921875 > (4834) > (4834) 61 > (4834) B > (4834) 6 > (4834) MyriaScreenII > (4834) http://myriascreen.com/ > (4834) S(O[C@H]1C(OC(C(C1O)O)COS(=O)(=O)C)OC)(=O)(=O)C > (4834) (2S,4S,5S,3R,6R)-4,5-dihydroxy-2-methoxy-6-[(methylsulfonyloxy)methyl]-2H-3,4, 5,6-tetrahydropyran-3-yl methylsulfonate > (4834) 10 > (4834) 4 > (4834) 3 > (4834) -2.00344324111938 > (4834) -4.08839702606201 > (4834) 10 > (4834) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.0100 0.0000 C 0 0 0 0 0 0 -0.8600 0.9900 0.0000 C 0 0 0 0 0 0 0.0100 1.4700 0.0000 S 0 0 0 0 0 0 0.8700 0.9600 0.0000 C 0 0 0 0 0 0 0.8600 -0.0400 0.0000 C 0 0 0 0 0 0 -0.0100 -0.5300 0.0000 S 0 0 0 0 0 0 1.7200 -0.5500 0.0000 C 0 0 0 0 0 0 2.5900 -0.0600 0.0000 C 0 0 0 0 0 0 2.6100 0.9300 0.0000 C 0 0 0 0 0 0 1.7500 1.4500 0.0000 C 0 0 0 0 0 0 -1.7100 1.5000 0.0000 C 0 0 0 0 0 0 -2.5900 1.0200 0.0000 C 0 0 0 0 0 0 -2.6100 0.0200 0.0000 C 0 0 0 0 0 0 -1.7500 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7700 -1.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (4835) S834815 > (4835) C12H9NS2 > (4835) 231.342193603516 > (4835) > (4835) 61 > (4835) C > (4835) 6 > (4835) MyriaScreenII > (4835) http://myriascreen.com/ > (4835) c12c(Sc3c(S1)cccc3)cccc2N > (4835) thianthrenylamine > (4835) 1 > (4835) 4 > (4835) 0 > (4835) -4.35315036773682 > (4835) 4.76124668121338 > (4835) 0 > (4835) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -0.8200 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.9600 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8200 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6500 -0.9600 0.0000 F 0 0 0 0 0 0 0.0000 -1.9200 0.0000 F 0 0 0 0 0 0 1.9900 -1.1500 0.0000 C 0 0 0 0 0 0 1.5100 -1.9800 0.0000 C 0 0 0 0 0 0 2.8200 -1.6300 0.0000 C 0 0 0 0 0 0 2.4700 -0.3200 0.0000 C 0 0 0 0 0 0 1.6600 0.9600 0.0000 F 0 0 0 0 0 0 0.0000 1.9200 0.0000 F 0 0 0 0 0 0 -1.9900 1.1500 0.0000 C 0 0 0 0 0 0 -1.5100 1.9800 0.0000 C 0 0 0 0 0 0 -2.8200 1.6300 0.0000 C 0 0 0 0 0 0 -2.4700 0.3200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 15 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 13 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 8 1 0 6 7 1 0 9 10 1 0 9 11 1 0 9 12 1 0 15 16 1 0 15 17 1 0 15 18 1 0 M END > (4836) S835404 > (4836) C14H18F4 > (4836) 262.29052734375 > (4836) > (4836) 61 > (4836) D > (4836) 6 > (4836) MyriaScreenII > (4836) http://myriascreen.com/ > (4836) c1(c(c(c(c(c1F)F)C(C)(C)C)F)F)C(C)(C)C > (4836) 1,4-bis(tert-butyl)-2,3,5,6-tetrafluorobenzene > (4836) 0 > (4836) 3 > (4836) 0 > (4836) -4.82312774658203 > (4836) 6.00792646408081 > (4836) 0 > (4836) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.6300 0.2800 0.0000 C 0 0 0 0 0 0 -0.2400 -0.2200 0.0000 C 0 0 0 0 0 0 -1.2300 -0.2200 0.0000 C 0 0 0 0 0 0 -1.7200 -1.0900 0.0000 C 0 0 0 0 0 0 -2.7300 -1.1000 0.0000 C 0 0 0 0 0 0 -3.2300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.7400 0.6300 0.0000 C 0 0 0 0 0 0 -1.7400 0.6300 0.0000 C 0 0 0 0 0 0 -0.2400 -1.2200 0.0000 C 0 0 0 0 0 0 0.6300 -1.7200 0.0000 C 0 0 0 0 0 0 1.5000 -1.2200 0.0000 C 0 0 0 0 0 0 1.5000 -0.2200 0.0000 C 0 0 0 0 0 0 2.3600 0.2700 0.0000 C 0 0 0 0 0 0 3.2300 -0.2200 0.0000 C 0 0 0 0 0 0 3.2300 -1.2100 0.0000 C 0 0 0 0 0 0 2.3600 -1.7100 0.0000 C 0 0 0 0 0 0 0.6400 -2.7100 0.0000 O 0 0 0 0 0 0 -1.1200 -1.7000 0.0000 C 0 0 0 0 0 0 0.1700 1.1800 0.0000 C 0 0 0 0 0 0 -0.6700 1.7200 0.0000 C 0 0 0 0 0 0 -0.6200 2.7100 0.0000 C 0 0 0 0 0 0 0.2700 3.1800 0.0000 C 0 0 0 0 0 0 1.1100 2.6400 0.0000 C 0 0 0 0 0 0 1.0700 1.6300 0.0000 C 0 0 0 0 0 0 1.3000 1.0300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 19 1 0 1 25 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 2 0 9 18 1 0 10 11 1 0 10 17 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (4837) S842230 > (4837) C23H22O2 > (4837) 330.426483154297 > (4837) > (4837) 61 > (4837) E > (4837) 6 > (4837) MyriaScreenII > (4837) http://myriascreen.com/ > (4837) c1(C2(C(c3ccccc3)C(=C(C3C2C=CC=C3)O)C)O)ccccc1 > (4837) 2-methyl-3,4-diphenyl-3,4,4a,8a-tetrahydronaphthalene-1,4-diol > (4837) 2 > (4837) 3 > (4837) 2 > (4837) -5.57742691040039 > (4837) 6.8645281791687 > (4837) 2 > (4837) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -2.6900 -0.2300 0.0000 C 0 0 0 0 0 0 -1.5100 -0.9100 0.0000 C 0 0 0 0 0 0 -1.5100 -1.8900 0.0000 C 0 0 0 0 0 0 -0.6800 -2.3700 0.0000 C 0 0 0 0 0 0 0.1700 -1.8900 0.0000 C 0 0 0 0 0 0 0.1700 -0.9200 0.0000 C 0 0 0 0 0 0 -0.6700 -0.4300 0.0000 C 0 0 0 0 0 0 1.0100 -0.4400 0.0000 C 0 0 0 0 0 0 1.0100 0.5400 0.0000 C 0 0 0 0 0 0 1.8400 1.0200 0.0000 C 0 0 0 0 0 0 1.8400 2.3700 0.0000 C 0 0 0 0 0 0 2.8100 2.3800 0.0000 C 0 0 0 0 0 0 1.8400 3.3400 0.0000 C 0 0 0 0 0 0 0.8700 2.3700 0.0000 C 0 0 0 0 0 0 2.6900 0.5400 0.0000 C 0 0 0 0 0 0 2.6900 -0.4400 0.0000 C 0 0 0 0 0 0 1.8400 -0.9200 0.0000 C 0 0 0 0 0 0 3.5300 -0.9200 0.0000 C 0 0 0 0 0 0 3.5300 1.0200 0.0000 O 0 0 0 0 0 0 -0.6800 -3.3400 0.0000 C 0 0 0 0 0 0 -2.3500 -2.3700 0.0000 O 0 0 0 0 0 0 -2.2000 0.6100 0.0000 C 0 0 0 0 0 0 -3.5300 0.2500 0.0000 C 0 0 0 0 0 0 -3.1700 -1.0700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 7 2 0 3 4 1 0 3 21 2 0 4 5 2 0 4 20 1 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 8 17 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 1 0 11 13 1 0 11 14 1 0 15 16 1 0 15 19 2 0 16 17 2 0 16 18 1 0 M END > (4838) S846503 > (4838) C22H28O2 > (4838) 324.463134765625 > (4838) > (4838) 61 > (4838) F > (4838) 6 > (4838) MyriaScreenII > (4838) http://myriascreen.com/ > (4838) C(C=1C(C(=CC(/C1)=C1/C=C(C(C)(C)C)C(C(=C1)C)=O)C)=O)(C)(C)C > (4838) 2-(tert-butyl)-4-[5-(tert-butyl)-3-methyl-4-oxocyclohexa-2,5-dienylidene]-6-me thylcyclohexa-2,5-dien-1-one > (4838) 2 > (4838) 3 > (4838) 0 > (4838) -5.77512884140015 > (4838) 7.07257032394409 > (4838) 2 > (4838) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 N 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 13 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 M END > (4839) S846651 > (4839) C10H9N3 > (4839) 171.201675415039 > (4839) > (4839) 61 > (4839) G > (4839) 6 > (4839) MyriaScreenII > (4839) http://myriascreen.com/ > (4839) c1cnc(nc1c1ccccc1)N > (4839) 4-phenylpyrimidine-2-ylamine > (4839) 3 > (4839) 4 > (4839) 0 > (4839) -3.20718598365784 > (4839) 1.59066104888916 > (4839) 0 > (4839) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 20 0 0 0 0 0 0 0 0999 V2000 0.7900 0.7200 0.0000 C 0 0 0 0 0 0 0.5800 -0.2600 0.0000 C 0 0 0 0 0 0 1.4700 0.0600 0.0000 C 0 0 0 0 0 0 2.3200 -0.3500 0.0000 C 0 0 0 0 0 0 2.6800 0.5700 0.0000 C 0 0 0 0 0 0 1.6700 1.0400 0.0000 C 0 0 0 0 0 0 1.0300 1.7500 0.0000 C 0 0 0 0 0 0 2.6400 -1.1400 0.0000 Br 0 0 0 0 0 0 -0.2700 -0.3300 0.0000 S 0 0 0 0 0 0 -1.1100 -0.1700 0.0000 C 0 0 0 0 0 0 -1.4000 0.6200 0.0000 C 0 0 0 0 0 0 -2.2300 0.7800 0.0000 C 0 0 0 0 0 0 -2.7900 0.1300 0.0000 C 0 0 0 0 0 0 -2.5000 -0.6700 0.0000 C 0 0 0 0 0 0 -1.6600 -0.8200 0.0000 C 0 0 0 0 0 0 0.1000 0.4500 0.0000 O 0 0 0 0 0 0 -0.2600 -1.2900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 6 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 9 10 1 0 9 16 2 0 9 17 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (4840) S852198 > (4840) C13H13BrO2S > (4840) 313.215026855469 > (4840) > (4840) 61 > (4840) H > (4840) 6 > (4840) MyriaScreenII > (4840) http://myriascreen.com/ > (4840) S(C1C2C3C(C1CC23)Br)(c1ccccc1)(=O)=O > (4840) 5-bromo-3-(phenylsulfonyl)tricyclo[2.2.1.0<2,6>]heptane > (4840) 2 > (4840) 4 > (4840) 1 > (4840) -4.35337591171265 > (4840) 4.03014707565308 > (4840) 2 > (4840) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.4800 0.8400 0.0000 C 0 0 0 0 0 0 0.4900 0.8400 0.0000 C 0 0 0 0 0 0 1.0100 0.0100 0.0000 N 0 0 0 0 0 0 2.0000 0.0100 0.0000 C 0 0 0 0 0 0 2.5100 -0.8700 0.0000 C 0 0 0 0 0 0 2.0000 -1.7200 0.0000 N 0 0 0 0 0 0 0.9900 -1.7100 0.0000 C 0 0 0 0 0 0 0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 -0.9700 -0.0400 0.0000 C 0 0 0 0 0 0 -1.9900 -0.0400 0.0000 C 0 0 0 0 0 0 -2.5100 0.8300 0.0000 C 0 0 0 0 0 0 -2.0000 1.7100 0.0000 C 0 0 0 0 0 0 -1.0000 1.7200 0.0000 C 0 0 0 0 0 0 -0.4900 -0.8700 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 13 2 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 M END > (4841) ST095660 > (4841) C11H15ClN2 > (4841) 210.706283569336 > (4841) 2HCl > (4841) 61 > (4841) A > (4841) 7 > (4841) MyriaScreenII > (4841) http://myriascreen.com/ > (4841) c1(CN2CCNCC2)c(Cl)cccc1 > (4841) [(2-chlorophenyl)methyl]piperazine > (4841) 2 > (4841) 4 > (4841) 1 > (4841) -3.50506567955017 > (4841) 2.00121402740479 > (4841) 0 > (4841) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 2.1100 -1.2500 0.0000 C 0 0 0 0 0 0 2.1100 -0.2500 0.0000 C 0 0 0 0 0 0 2.9700 0.2500 0.0000 C 0 0 0 0 0 0 2.9700 1.2500 0.0000 C 0 0 0 0 0 0 2.1100 1.7500 0.0000 C 0 0 0 0 0 0 1.2400 1.2500 0.0000 C 0 0 0 0 0 0 1.2400 0.2500 0.0000 N 0 0 0 0 0 0 0.3800 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4900 0.2500 0.0000 C 0 0 0 0 0 0 -0.8000 1.2000 0.0000 C 0 0 0 0 0 0 -1.8000 1.2000 0.0000 C 0 0 0 0 0 0 -2.1100 0.2500 0.0000 C 0 0 0 0 0 0 -2.9700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.3400 0.0000 O 0 0 0 0 0 0 0.3800 -1.2500 0.0000 O 0 0 0 0 0 0 2.9700 -1.7500 0.0000 O 0 0 0 0 0 0 1.2400 -1.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 17 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 15 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 M END > (4842) ST095661 > (4842) C12H15NO4 > (4842) 237.255447387695 > (4842) > (4842) 61 > (4842) B > (4842) 7 > (4842) MyriaScreenII > (4842) http://myriascreen.com/ > (4842) C(O)(=O)C1N(CCCC1)C(=O)c1ccc(o1)C > (4842) 1-[(5-methyl-2-furyl)carbonyl]piperidine-2-carboxylic acid > (4842) 5 > (4842) 4 > (4842) 3 > (4842) -3.23461723327637 > (4842) 1.29263412952423 > (4842) 4 > (4842) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.8900 -0.3800 0.0000 C 0 0 0 0 0 0 0.2900 -1.2000 0.0000 S 0 0 0 0 0 0 -0.6600 -0.8800 0.0000 C 0 0 0 0 0 0 -0.6600 0.1200 0.0000 C 0 0 0 0 0 0 0.2900 0.4300 0.0000 C 0 0 0 0 0 0 0.6000 1.3800 0.0000 Cl 0 0 0 0 0 0 -1.5200 0.6100 0.0000 C 0 0 0 0 0 0 -2.3900 0.1200 0.0000 C 0 0 0 0 0 0 -2.3900 -0.8800 0.0000 C 0 0 0 0 0 0 -1.5200 -1.3800 0.0000 C 0 0 0 0 0 0 1.8900 -0.3800 0.0000 C 0 0 0 0 0 0 2.3900 0.4800 0.0000 O 0 0 0 0 0 0 2.3900 -1.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 11 1 0 2 3 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 2 0 11 13 1 0 M END > (4843) ST095667 > (4843) C9H5ClO2S > (4843) 212.656204223633 > (4843) > (4843) 61 > (4843) C > (4843) 7 > (4843) MyriaScreenII > (4843) http://myriascreen.com/ > (4843) c1(sc2ccccc2c1Cl)C(=O)O > (4843) 3-chlorobenzo[b]thiophene-2-carboxylic acid > (4843) 2 > (4843) 4 > (4843) 2 > (4843) -3.71610140800476 > (4843) 3.42919898033142 > (4843) 2 > (4843) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -0.6100 0.2500 0.0000 C 0 0 0 0 0 0 -0.1200 -0.6300 0.0000 C 0 0 0 0 0 0 -0.8000 -1.3500 0.0000 N 0 0 0 0 0 0 -1.6900 -0.9300 0.0000 C 0 0 0 0 0 0 -1.5700 0.0600 0.0000 C 0 0 0 0 0 0 -2.3600 0.6300 0.0000 C 0 0 0 0 0 0 -3.2900 0.2300 0.0000 C 0 0 0 0 0 0 -3.4000 -0.7600 0.0000 C 0 0 0 0 0 0 -2.5800 -1.3500 0.0000 C 0 0 0 0 0 0 -0.6500 -2.3400 0.0000 C 0 0 0 0 0 0 0.2800 -2.7100 0.0000 C 0 0 0 0 0 0 1.0400 -2.0800 0.0000 C 0 0 0 0 0 0 1.9700 -2.4500 0.0000 C 0 0 0 0 0 0 2.6000 -1.6700 0.0000 N 0 0 0 0 0 0 2.0800 -0.8400 0.0000 C 0 0 0 0 0 0 1.1200 -1.0800 0.0000 S 0 0 0 0 0 0 2.2300 -3.4000 0.0000 C 0 0 0 0 0 0 0.8900 -0.7600 0.0000 O 0 0 0 0 0 0 -1.1800 1.0700 0.0000 C 0 0 0 0 0 0 -0.7700 1.9700 0.0000 C 0 0 0 0 0 0 -1.3400 2.8000 0.0000 C 0 0 0 0 0 0 -0.9500 3.7100 0.0000 C 0 0 0 0 0 0 -1.5300 4.5100 0.0000 C 0 0 0 0 0 0 -2.5100 4.4100 0.0000 C 0 0 0 0 0 0 -2.9200 3.5100 0.0000 C 0 0 0 0 0 0 -2.3300 2.7000 0.0000 C 0 0 0 0 0 0 -1.1100 5.4300 0.0000 C 0 0 0 0 0 0 -0.1200 5.5300 0.0000 C 0 0 0 0 0 0 0.4500 4.7400 0.0000 C 0 0 0 0 0 0 0.0500 3.8200 0.0000 C 0 0 0 0 0 0 0.2300 2.0900 0.0000 O 0 0 0 0 0 0 -0.2200 1.3500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 1 0 1 32 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 19 20 1 0 20 21 1 0 20 31 2 0 21 22 1 0 21 26 2 0 22 23 2 0 22 30 1 0 23 24 1 0 23 27 1 0 24 25 2 0 25 26 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (4844) ST095679 > (4844) C26H22N2O3S > (4844) 442.538360595703 > (4844) > (4844) 61 > (4844) D > (4844) 7 > (4844) MyriaScreenII > (4844) http://myriascreen.com/ > (4844) N1(C(C(c2c1cccc2)(CC(c1c2c(cccc2)ccc1)=O)O)=O)CCc1c(ncs1)C > (4844) 3-hydroxy-1-[2-(4-methyl(1,3-thiazol-5-yl))ethyl]-3-(2-naphthyl-2-oxoethyl)ind olin-2-one > (4844) 5 > (4844) 4 > (4844) 7 > (4844) -5.52187919616699 > (4844) 4.71842193603516 > (4844) 3 > (4844) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 1.1200 -0.2200 0.0000 N 0 0 0 0 0 0 1.8100 -0.9500 0.0000 C 0 0 0 0 0 0 1.3400 -1.8300 0.0000 C 0 0 0 0 0 0 0.3500 -1.6600 0.0000 C 0 0 0 0 0 0 0.2100 -0.6600 0.0000 C 0 0 0 0 0 0 -0.7000 -0.2400 0.0000 O 0 0 0 0 0 0 -0.2900 -2.4200 0.0000 C 0 0 0 0 0 0 0.0500 -3.3600 0.0000 C 0 0 0 0 0 0 1.0400 -3.5400 0.0000 C 0 0 0 0 0 0 1.6900 -2.7700 0.0000 C 0 0 0 0 0 0 2.4500 -0.1900 0.0000 C 0 0 0 0 0 0 3.4400 -0.3700 0.0000 C 0 0 0 0 0 0 4.0800 0.4000 0.0000 C 0 0 0 0 0 0 3.7500 1.3400 0.0000 C 0 0 0 0 0 0 2.7600 1.5200 0.0000 C 0 0 0 0 0 0 2.1100 0.7600 0.0000 C 0 0 0 0 0 0 2.4700 -1.6900 0.0000 O 0 0 0 0 0 0 1.2900 0.7600 0.0000 C 0 0 0 0 0 0 1.1200 1.7400 0.0000 C 0 0 0 0 0 0 0.2200 2.1700 0.0000 O 0 0 0 0 0 0 0.3600 3.1600 0.0000 C 0 0 0 0 0 0 1.3500 3.3300 0.0000 C 0 0 0 0 0 0 1.8100 2.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 1 0 2 11 1 0 2 17 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (4845) ST095682 > (4845) C19H15NO3 > (4845) 305.333038330078 > (4845) > (4845) 61 > (4845) E > (4845) 7 > (4845) MyriaScreenII > (4845) http://myriascreen.com/ > (4845) N1(C(c2ccccc2C1=O)(c1ccccc1)O)Cc1occc1 > (4845) 2-(2-furylmethyl)-3-hydroxy-3-phenylisoindolin-1-one > (4845) 4 > (4845) 4 > (4845) 3 > (4845) -4.63285875320435 > (4845) 4.31772470474243 > (4845) 3 > (4845) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 O 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 O 0 0 0 0 0 0 2.1700 -0.5000 0.0000 O 0 0 0 0 0 0 1.3000 -2.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 12 2 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 1 0 4 10 2 0 5 6 1 0 5 9 1 0 6 7 2 0 6 8 1 0 M END > (4846) ST095687 > (4846) C6H6N2O4 > (4846) 170.124725341797 > (4846) > (4846) 61 > (4846) F > (4846) 7 > (4846) MyriaScreenII > (4846) http://myriascreen.com/ > (4846) C(O)(=O)c1[nH]c(n(c(c1)=O)C)=O > (4846) 1-methyl-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylic acid > (4846) 6 > (4846) 4 > (4846) 2 > (4846) -1.83310043811798 > (4846) -1.84499156475067 > (4846) 4 > (4846) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 O 0 0 0 0 0 0 1.3000 1.0000 0.0000 O 0 0 0 0 0 0 0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 -3.0300 1.5000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 13 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 11 1 0 9 10 1 0 M END > (4847) ST095691 > (4847) C9H13NO3 > (4847) 183.207153320313 > (4847) > (4847) 61 > (4847) G > (4847) 7 > (4847) MyriaScreenII > (4847) http://myriascreen.com/ > (4847) c1cc(ccc1C(C(CO)O)O)N > (4847) 1-(4-aminophenyl)propane-1,2,3-triol > (4847) 4 > (4847) 4 > (4847) 5 > (4847) -2.24111080169678 > (4847) -0.904705584049225 > (4847) 3 > (4847) 5 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.9800 -1.1200 0.0000 O 0 0 0 0 0 0 0.0200 -1.1200 0.0000 C 0 0 0 0 0 0 0.3300 -0.1700 0.0000 C 0 0 0 0 0 0 -0.4800 0.4200 0.0000 C 0 0 0 0 0 0 -1.2800 -0.1700 0.0000 C 0 0 0 0 0 0 -2.2400 0.1400 0.0000 C 0 0 0 0 0 0 -0.4800 1.4200 0.0000 C 0 0 0 0 0 0 0.3900 1.9300 0.0000 O 0 0 0 0 0 0 -1.3500 1.9200 0.0000 C 0 0 0 0 0 0 1.2800 0.1400 0.0000 C 0 0 0 0 0 0 2.2400 0.4500 0.0000 N 0 0 0 0 0 0 0.6100 -1.9300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 12 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 10 11 3 0 M END > (4848) ST095692 > (4848) C8H8N2O2 > (4848) 164.163803100586 > (4848) > (4848) 61 > (4848) H > (4848) 7 > (4848) MyriaScreenII > (4848) http://myriascreen.com/ > (4848) o1c(C)c(C(=O)C)c(c1N)C#N > (4848) 4-acetyl-2-amino-5-methylfuran-3-carbonitrile > (4848) 4 > (4848) 4 > (4848) 1 > (4848) -2.53605175018311 > (4848) -0.109505102038383 > (4848) 2 > (4848) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 1.9300 -0.8100 0.0000 N 0 0 0 0 0 0 2.5200 -0.0100 0.0000 N 0 0 0 0 0 0 1.9300 0.8000 0.0000 N 0 0 0 0 0 0 0.9700 0.4700 0.0000 C 0 0 0 0 0 0 0.9700 -0.5200 0.0000 N 0 0 0 0 0 0 0.0900 1.0000 0.0000 C 0 0 0 0 0 0 -0.7900 0.4700 0.0000 C 0 0 0 0 0 0 -0.7900 -0.5200 0.0000 C 0 0 0 0 0 0 -1.6400 -1.0000 0.0000 C 0 0 0 0 0 0 -2.5200 -0.5200 0.0000 C 0 0 0 0 0 0 -2.5200 0.4700 0.0000 C 0 0 0 0 0 0 -1.6400 0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 M END > (4849) ST095694 > (4849) C8H8N4 > (4849) 160.178482055664 > (4849) > (4849) 61 > (4849) A > (4849) 8 > (4849) MyriaScreenII > (4849) http://myriascreen.com/ > (4849) n1n[nH]c(n1)Cc1ccccc1 > (4849) 5-benzyl-1H-1,2,3,4-tetraazole > (4849) 4 > (4849) 4 > (4849) 0 > (4849) -3.13750505447388 > (4849) 1.94643247127533 > (4849) 0 > (4849) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 2.6300 -1.5600 0.0000 C 0 0 0 0 0 0 2.6300 -0.5600 0.0000 C 0 0 0 0 0 0 1.7600 -0.0600 0.0000 C 0 0 0 0 0 0 0.9000 -0.5600 0.0000 C 0 0 0 0 0 0 0.9000 -1.5600 0.0000 C 0 0 0 0 0 0 1.7600 -2.0600 0.0000 C 0 0 0 0 0 0 -0.0500 -1.8700 0.0000 N 0 0 0 0 0 0 -0.6400 -1.0600 0.0000 C 0 0 0 0 0 0 -0.0500 -0.2500 0.0000 N 0 0 0 0 0 0 -0.3600 0.7000 0.0000 C 0 0 0 0 0 0 -1.3400 0.9000 0.0000 C 0 0 0 0 0 0 -1.6500 1.8600 0.0000 C 0 0 0 0 0 0 -2.6300 2.0600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (4850) ST095695 > (4850) C10H13N3 > (4850) 175.233444213867 > (4850) HCl > (4850) 61 > (4850) B > (4850) 8 > (4850) MyriaScreenII > (4850) http://myriascreen.com/ > (4850) c1ccc2c(ncn2CCCN)c1 > (4850) 3-benzimidazolylpropylamine > (4850) 3 > (4850) 4 > (4850) 3 > (4850) -3.23831748962402 > (4850) 1.51321876049042 > (4850) 0 > (4850) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.5000 -3.1100 0.0000 S 0 0 0 0 0 0 -0.6900 -2.5300 0.0000 C 0 0 0 0 0 0 -1.0000 -1.5800 0.0000 C 0 0 0 0 0 0 -2.0000 -1.5800 0.0000 C 0 0 0 0 0 0 -2.3100 -2.5300 0.0000 C 0 0 0 0 0 0 -2.5000 -0.7100 0.0000 O 0 0 0 0 0 0 -0.5000 -0.7100 0.0000 N 0 0 0 0 0 0 -1.0000 0.1500 0.0000 C 0 0 0 0 0 0 -0.5000 1.0100 0.0000 C 0 0 0 0 0 0 0.5000 1.0100 0.0000 C 0 0 0 0 0 0 1.0000 0.1500 0.0000 C 0 0 0 0 0 0 0.5000 -0.7100 0.0000 C 0 0 0 0 0 0 1.0000 1.8800 0.0000 C 0 0 0 0 0 0 0.5000 2.7500 0.0000 C 0 0 0 0 0 0 1.0000 3.6100 0.0000 C 0 0 0 0 0 0 2.0000 3.6200 0.0000 C 0 0 0 0 0 0 2.5000 2.7500 0.0000 C 0 0 0 0 0 0 2.0000 1.8800 0.0000 C 0 0 0 0 0 0 -0.6300 -3.6200 0.0000 O 0 0 0 0 0 0 -2.3700 -3.6200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 2 0 1 20 2 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (4851) ST095702 > (4851) C15H21NO3S > (4851) 295.402679443359 > (4851) > (4851) 61 > (4851) C > (4851) 8 > (4851) MyriaScreenII > (4851) http://myriascreen.com/ > (4851) S1(CC(N2CCC(CC2)c2ccccc2)C(C1)O)(=O)=O > (4851) 3-hydroxy-4-(4-phenylpiperidyl)thiolane-1,1-dione > (4851) 4 > (4851) 4 > (4851) 1 > (4851) -3.49626994132996 > (4851) 0.562317669391632 > (4851) 3 > (4851) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 16 0 0 0 0 0 0 0 0999 V2000 -1.6900 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8300 -1.7500 0.0000 C 0 0 0 0 0 0 0.0400 -1.2500 0.0000 C 0 0 0 0 0 0 0.0400 -0.2500 0.0000 C 0 0 0 0 0 0 0.9800 0.0600 0.0000 N 0 0 0 0 0 0 1.5700 -0.7400 0.0000 C 0 0 0 0 0 0 0.9900 -1.5500 0.0000 S 0 0 0 0 0 0 2.5800 -0.7400 0.0000 N 0 0 0 0 0 0 -0.8300 0.2600 0.0000 C 0 0 0 0 0 0 -1.6900 -0.2500 0.0000 C 0 0 0 0 0 0 -2.5600 0.2400 0.0000 C 0 0 0 0 0 0 -2.5800 1.2400 0.0000 C 0 0 0 0 0 0 -1.7100 1.7500 0.0000 C 0 0 0 0 0 0 -0.8400 1.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 6 8 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 M END > (4852) ST095708 > (4852) C11H10N2S > (4852) 202.279876708984 > (4852) > (4852) 61 > (4852) D > (4852) 8 > (4852) MyriaScreenII > (4852) http://myriascreen.com/ > (4852) C1c2c(cccc2)c2nc(sc2C1)N > (4852) 4,5-dihydrobenzo[e]benzothiazole-2-ylamine > (4852) 2 > (4852) 4 > (4852) 0 > (4852) -3.77858376502991 > (4852) 3.38719344139099 > (4852) 0 > (4852) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.8500 -0.9700 0.0000 C 0 0 0 0 0 0 -0.0200 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8800 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8800 -1.9900 0.0000 C 0 0 0 0 0 0 -0.0200 -2.4700 0.0000 O 0 0 0 0 0 0 0.8500 -1.9900 0.0000 C 0 0 0 0 0 0 1.7100 -2.5000 0.0000 O 0 0 0 0 0 0 -1.7400 -2.4700 0.0000 C 0 0 0 0 0 0 -2.6000 -1.9900 0.0000 C 0 0 0 0 0 0 -2.6000 -0.9700 0.0000 C 0 0 0 0 0 0 -1.7400 -0.4900 0.0000 C 0 0 0 0 0 0 -0.0200 0.5300 0.0000 O 0 0 0 0 0 0 1.7100 -0.4600 0.0000 C 0 0 0 0 0 0 1.7100 0.5300 0.0000 C 0 0 0 0 0 0 0.8500 1.0000 0.0000 C 0 0 0 0 0 0 0.8500 2.0300 0.0000 C 0 0 0 0 0 0 1.7100 2.5000 0.0000 C 0 0 0 0 0 0 2.6000 2.0300 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 2 0 9 10 1 0 10 11 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (4853) ST095712 > (4853) C16H12O3 > (4853) 252.269485473633 > (4853) > (4853) 61 > (4853) E > (4853) 8 > (4853) MyriaScreenII > (4853) http://myriascreen.com/ > (4853) c1(c(c2ccccc2oc1=O)O)Cc1ccccc1 > (4853) 4-hydroxy-3-benzylchromen-2-one > (4853) 3 > (4853) 4 > (4853) 2 > (4853) -4.27575254440308 > (4853) 3.90132832527161 > (4853) 3 > (4853) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.3100 -0.6200 0.0000 C 0 0 0 0 0 0 0.0000 0.3300 0.0000 C 0 0 0 0 0 0 -0.9800 0.5400 0.0000 C 0 0 0 0 0 0 -1.6500 -0.2000 0.0000 C 0 0 0 0 0 0 -1.2900 1.4900 0.0000 C 0 0 0 0 0 0 -0.6200 2.2400 0.0000 C 0 0 0 0 0 0 -0.9300 3.1900 0.0000 C 0 0 0 0 0 0 0.3600 2.0300 0.0000 C 0 0 0 0 0 0 0.6700 1.0800 0.0000 C 0 0 0 0 0 0 1.6500 0.8700 0.0000 C 0 0 0 0 0 0 1.2600 -0.9300 0.0000 C 0 0 0 0 0 0 1.2600 -1.9300 0.0000 S 0 0 0 0 0 0 0.3100 -2.2400 0.0000 C 0 0 0 0 0 0 0.0000 -3.1900 0.0000 N 0 0 0 0 0 0 -0.2800 -1.4300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 15 1 0 2 3 1 0 2 9 2 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 M END > (4854) ST095713 > (4854) C12H14N2S > (4854) 218.322647094727 > (4854) > (4854) 61 > (4854) F > (4854) 8 > (4854) MyriaScreenII > (4854) http://myriascreen.com/ > (4854) c1(nc(N)sc1)c1c(cc(cc1C)C)C > (4854) 4-(2,4,6-trimethylphenyl)-1,3-thiazole-2-ylamine > (4854) 2 > (4854) 4 > (4854) 0 > (4854) -4.09708881378174 > (4854) 4.06133937835693 > (4854) 0 > (4854) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -1.0700 2.0200 0.0000 N 0 0 0 0 0 0 -1.6500 1.2000 0.0000 C 0 0 0 0 0 0 -2.6100 1.5100 0.0000 C 0 0 0 0 0 0 -2.6200 2.5100 0.0000 C 0 0 0 0 0 0 -1.6700 2.8300 0.0000 C 0 0 0 0 0 0 -1.3600 3.7800 0.0000 O 0 0 0 0 0 0 -3.4900 3.0100 0.0000 C 0 0 0 0 0 0 -4.3500 2.5000 0.0000 C 0 0 0 0 0 0 -4.3500 1.5000 0.0000 C 0 0 0 0 0 0 -3.4800 1.0100 0.0000 C 0 0 0 0 0 0 -2.1600 0.3400 0.0000 C 0 0 0 0 0 0 -3.1600 0.3500 0.0000 C 0 0 0 0 0 0 -3.6600 -0.5100 0.0000 C 0 0 0 0 0 0 -3.1700 -1.3800 0.0000 C 0 0 0 0 0 0 -2.1600 -1.3900 0.0000 C 0 0 0 0 0 0 -1.6700 -0.5200 0.0000 C 0 0 0 0 0 0 -0.7000 0.9200 0.0000 O 0 0 0 0 0 0 -0.0700 2.0300 0.0000 C 0 0 0 0 0 0 0.8700 1.7000 0.0000 C 0 0 0 0 0 0 1.8700 1.7200 0.0000 C 0 0 0 0 0 0 2.3900 0.8600 0.0000 C 0 0 0 0 0 0 3.3800 0.8800 0.0000 C 0 0 0 0 0 0 3.8700 1.7500 0.0000 C 0 0 0 0 0 0 3.3500 2.6100 0.0000 C 0 0 0 0 0 0 2.3500 2.5900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 1 0 2 11 1 0 2 17 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (4855) ST095714 > (4855) C22H19NO2 > (4855) 329.398406982422 > (4855) > (4855) 61 > (4855) G > (4855) 8 > (4855) MyriaScreenII > (4855) http://myriascreen.com/ > (4855) N1(C(c2ccccc2C1=O)(c1ccccc1)O)CCc1ccccc1 > (4855) 3-hydroxy-3-phenyl-2-(2-phenylethyl)isoindolin-1-one > (4855) 3 > (4855) 4 > (4855) 3 > (4855) -5.19415950775146 > (4855) 5.51738309860229 > (4855) 2 > (4855) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 0.5000 1.1800 0.0000 C 0 0 0 0 0 0 0.0000 0.3200 0.0000 C 0 0 0 0 0 0 0.0000 -0.6800 0.0000 C 0 0 0 0 0 0 -0.8700 -1.1800 0.0000 N 0 0 0 0 0 0 -1.7300 -0.6800 0.0000 C 0 0 0 0 0 0 -1.7300 0.3200 0.0000 C 0 0 0 0 0 0 -0.8700 0.8200 0.0000 C 0 0 0 0 0 0 -1.3800 0.1000 0.0000 C 0 0 0 0 0 0 -0.3900 -0.2100 0.0000 C 0 0 0 0 0 0 0.8700 -0.1800 0.0000 O 0 0 0 0 0 0 1.5000 1.1800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 11 3 0 2 3 1 0 2 7 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 M END > (4856) ST095716 > (4856) C8H12N2O > (4856) 152.196166992188 > (4856) > (4856) 61 > (4856) H > (4856) 8 > (4856) MyriaScreenII > (4856) http://myriascreen.com/ > (4856) C(C1(C2CCN(C1)CC2)O)#N > (4856) 3-hydroxyquinuclidine-3-carbonitrile > (4856) 3 > (4856) 4 > (4856) 1 > (4856) -2.44017910957336 > (4856) -0.462436228990555 > (4856) 1 > (4856) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.2300 0.6400 0.0000 C 0 0 0 0 0 0 -3.0900 1.1400 0.0000 C 0 0 0 0 0 0 -3.0900 2.1400 0.0000 C 0 0 0 0 0 0 -2.2300 2.6400 0.0000 C 0 0 0 0 0 0 -1.3600 2.1400 0.0000 C 0 0 0 0 0 0 -1.3600 1.1400 0.0000 C 0 0 0 0 0 0 -0.4100 0.8300 0.0000 N 0 0 0 0 0 0 0.0900 -0.0400 0.0000 C 0 0 0 0 0 0 1.0900 -0.0400 0.0000 C 0 0 0 0 0 0 1.5900 -0.9000 0.0000 N 0 0 0 0 0 0 1.0900 -1.7700 0.0000 C 0 0 0 0 0 0 1.5900 -2.6400 0.0000 C 0 0 0 0 0 0 2.5900 -0.9000 0.0000 C 0 0 0 0 0 0 3.0900 -1.7700 0.0000 C 0 0 0 0 0 0 0.1800 1.6400 0.0000 C 0 0 0 0 0 0 -0.4100 2.4500 0.0000 N 0 0 0 0 0 0 1.1800 1.6400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 1 0 15 16 2 0 15 17 1 0 M END > (4857) ST095717 > (4857) C13H20N4 > (4857) 232.328765869141 > (4857) > (4857) 61 > (4857) A > (4857) 9 > (4857) MyriaScreenII > (4857) http://myriascreen.com/ > (4857) c1cccc2c1n(c(n2)N)CCN(CC)CC > (4857) [2-(2-aminobenzimidazolyl)ethyl]diethylamine > (4857) 4 > (4857) 4 > (4857) 4 > (4857) -3.91807866096497 > (4857) 2.68917870521545 > (4857) 0 > (4857) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -2.2300 0.6400 0.0000 C 0 0 0 0 0 0 -3.0900 1.1400 0.0000 C 0 0 0 0 0 0 -3.0900 2.1400 0.0000 C 0 0 0 0 0 0 -2.2300 2.6400 0.0000 C 0 0 0 0 0 0 -1.3600 2.1400 0.0000 C 0 0 0 0 0 0 -1.3600 1.1400 0.0000 C 0 0 0 0 0 0 -0.4100 0.8300 0.0000 N 0 0 0 0 0 0 0.0900 -0.0400 0.0000 C 0 0 0 0 0 0 1.0900 -0.0400 0.0000 C 0 0 0 0 0 0 1.5900 -0.9000 0.0000 N 0 0 0 0 0 0 2.5900 -0.9000 0.0000 C 0 0 0 0 0 0 3.0900 -1.7700 0.0000 C 0 0 0 0 0 0 2.5900 -2.6400 0.0000 O 0 0 0 0 0 0 1.5900 -2.6400 0.0000 C 0 0 0 0 0 0 1.0900 -1.7700 0.0000 C 0 0 0 0 0 0 0.1800 1.6400 0.0000 C 0 0 0 0 0 0 1.1800 1.6400 0.0000 N 0 0 0 0 0 0 -0.4100 2.4500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 18 1 0 6 7 1 0 7 8 1 0 7 16 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 18 2 0 M END > (4858) ST095718 > (4858) C13H18N4O > (4858) 246.312286376953 > (4858) > (4858) 61 > (4858) B > (4858) 9 > (4858) MyriaScreenII > (4858) http://myriascreen.com/ > (4858) c1cccc2c1n(c(n2)N)CCN1CCOCC1 > (4858) 1-(2-morpholin-4-ylethyl)benzimidazole-2-ylamine > (4858) 5 > (4858) 4 > (4858) 2 > (4858) -3.51996684074402 > (4858) 1.30251491069794 > (4858) 1 > (4858) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 -1.6200 4.2600 0.0000 C 0 0 0 0 0 0 -0.6400 4.4700 0.0000 C 0 0 0 0 0 0 0.0300 3.7200 0.0000 C 0 0 0 0 0 0 -0.2800 2.7700 0.0000 C 0 0 0 0 0 0 -1.2600 2.5700 0.0000 C 0 0 0 0 0 0 -1.9300 3.3100 0.0000 C 0 0 0 0 0 0 0.5200 2.1900 0.0000 C 0 0 0 0 0 0 0.5200 1.1800 0.0000 C 0 0 0 0 0 0 0.8700 0.2400 0.0000 C 0 0 0 0 0 0 0.8700 -0.7600 0.0000 N 0 0 0 0 0 0 1.6800 -1.3400 0.0000 C 0 0 0 0 0 0 1.3700 -2.2900 0.0000 C 0 0 0 0 0 0 0.3700 -2.2900 0.0000 C 0 0 0 0 0 0 -0.1300 -3.1600 0.0000 C 0 0 0 0 0 0 0.3700 -4.0300 0.0000 C 0 0 0 0 0 0 1.3700 -4.0300 0.0000 C 0 0 0 0 0 0 1.8700 -3.1600 0.0000 C 0 0 0 0 0 0 0.0600 -1.3400 0.0000 C 0 0 0 0 0 0 -0.4400 -0.4800 0.0000 C 0 0 0 0 0 0 0.0600 0.3900 0.0000 C 0 0 0 0 0 0 -0.4400 1.2500 0.0000 C 0 0 0 0 0 0 -1.4400 1.2500 0.0000 C 0 0 0 0 0 0 -1.9400 0.3900 0.0000 C 0 0 0 0 0 0 -1.4400 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8100 -1.8400 0.0000 O 0 0 0 0 0 0 2.5400 -0.8400 0.0000 O 0 0 0 0 0 0 1.3300 2.7700 0.0000 C 0 0 0 0 0 0 2.2000 2.2700 0.0000 C 0 0 0 0 0 0 1.0300 3.7200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 29 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 27 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 18 1 0 11 12 1 0 11 26 2 0 12 13 1 0 12 17 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 18 25 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 27 28 1 0 27 29 1 0 M END > (4859) ST095719 > (4859) C25H22N2O2 > (4859) 382.461975097656 > (4859) > (4859) 61 > (4859) C > (4859) 9 > (4859) MyriaScreenII > (4859) http://myriascreen.com/ > (4859) c1cc2c(c(c([nH]2)C)CCN2C(c3c(C2(O)c2ccccc2)cccc3)=O)cc1 > (4859) 3-hydroxy-2-[2-(2-methylindol-3-yl)ethyl]-3-phenylisoindolin-1-one > (4859) 4 > (4859) 3 > (4859) 4 > (4859) -5.78770208358765 > (4859) 6.57863140106201 > (4859) 2 > (4859) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.2000 0.2500 0.0000 C 0 0 0 0 0 0 -2.0500 0.7600 0.0000 C 0 0 0 0 0 0 -2.0500 1.7500 0.0000 C 0 0 0 0 0 0 -1.2000 2.2600 0.0000 O 0 0 0 0 0 0 -0.3400 1.7500 0.0000 C 0 0 0 0 0 0 -0.3400 0.7600 0.0000 C 0 0 0 0 0 0 0.5200 0.2500 0.0000 C 0 0 0 0 0 0 1.4000 0.7600 0.0000 C 0 0 0 0 0 0 1.4000 1.7500 0.0000 C 0 0 0 0 0 0 0.5200 2.2600 0.0000 C 0 0 0 0 0 0 -2.9200 2.2600 0.0000 C 0 0 0 0 0 0 -3.7800 1.7500 0.0000 C 0 0 0 0 0 0 -3.7800 0.7600 0.0000 C 0 0 0 0 0 0 -2.9200 0.2500 0.0000 C 0 0 0 0 0 0 -0.3400 -0.2500 0.0000 C 0 0 0 0 0 0 -0.3300 -1.2400 0.0000 C 0 0 0 0 0 0 -1.1900 -1.7400 0.0000 N 0 0 0 0 0 0 -1.2000 -2.7400 0.0000 C 0 0 0 0 0 0 -2.0600 -3.2400 0.0000 C 0 0 0 0 0 0 -2.2700 -4.2100 0.0000 O 0 0 0 0 0 0 -3.2600 -4.3100 0.0000 C 0 0 0 0 0 0 -3.6600 -3.4000 0.0000 C 0 0 0 0 0 0 -2.9200 -2.7300 0.0000 C 0 0 0 0 0 0 0.5500 -1.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 15 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 11 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 1 0 16 24 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 23 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (4860) ST095724 > (4860) C20H21NO3 > (4860) 323.391693115234 > (4860) > (4860) 61 > (4860) D > (4860) 9 > (4860) MyriaScreenII > (4860) http://myriascreen.com/ > (4860) C1(c2c(cccc2)Oc2c1cccc2)CC(NCC1OCCC1)=O > (4860) N-(oxolan-2-ylmethyl)-2-xanthen-9-ylacetamide > (4860) 4 > (4860) 4 > (4860) 4 > (4860) -4.81365919113159 > (4860) 4.49867057800293 > (4860) 3 > (4860) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.3400 -2.2000 0.0000 C 0 0 0 0 0 0 -1.2000 -1.7000 0.0000 C 0 0 0 0 0 0 -1.2000 -0.7000 0.0000 C 0 0 0 0 0 0 -0.3400 -0.2000 0.0000 C 0 0 0 0 0 0 0.5300 -0.7000 0.0000 C 0 0 0 0 0 0 0.5300 -1.7000 0.0000 C 0 0 0 0 0 0 1.4800 -2.0100 0.0000 N 0 0 0 0 0 0 2.0700 -1.2000 0.0000 C 0 0 0 0 0 0 1.4800 -0.3900 0.0000 C 0 0 0 0 0 0 1.9800 0.4700 0.0000 C 0 0 0 0 0 0 1.4800 1.3400 0.0000 C 0 0 0 0 0 0 0.4800 1.3400 0.0000 O 0 0 0 0 0 0 1.9800 2.2000 0.0000 O 0 0 0 0 0 0 -2.0700 -0.2000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 14 1 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 M CHG 1 12 -1 M END > (4861) ST095736 > (4861) C10H8NO3 > (4861) 190.178466796875 > (4861) NH2(C2H5)2+ > (4861) 61 > (4861) E > (4861) 9 > (4861) MyriaScreenII > (4861) http://myriascreen.com/ > (4861) c1cc(cc2c1[nH]cc2CC([O-])=O)O > (4861) 2-(5-hydroxyindol-3-yl)acetic acid > (4861) 4 > (4861) 4 > (4861) 2 > (4861) -2.19115877151489 > (4861) -1.67728400230408 > (4861) 3 > (4861) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -2.0900 -0.3300 0.0000 C 0 0 0 0 0 0 -2.0900 -1.3300 0.0000 C 0 0 0 0 0 0 -1.2200 -1.8300 0.0000 C 0 0 0 0 0 0 -0.3600 -1.3300 0.0000 C 0 0 0 0 0 0 -0.3600 -0.3300 0.0000 C 0 0 0 0 0 0 -1.2200 0.1700 0.0000 C 0 0 0 0 0 0 0.5000 0.1600 0.0000 N 0 0 0 0 0 0 1.4200 -0.2500 0.0000 C 0 0 0 0 0 0 2.0900 0.5000 0.0000 N 0 0 0 0 0 0 1.5900 1.3600 0.0000 N 0 0 0 0 0 0 0.6100 1.1600 0.0000 C 0 0 0 0 0 0 -0.1300 1.8300 0.0000 O 0 0 0 0 0 0 1.6200 -1.2300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 13 2 0 9 10 1 0 10 11 1 0 11 12 2 0 M END > (4862) ST095738 > (4862) C8H13N3O2 > (4862) 183.210235595703 > (4862) > (4862) 61 > (4862) F > (4862) 9 > (4862) MyriaScreenII > (4862) http://myriascreen.com/ > (4862) C1CCCC(n2c([nH][nH]c2=O)=O)C1 > (4862) 4-cyclohexyl-1,2,4-triazolidine-3,5-dione > (4862) 5 > (4862) 4 > (4862) 0 > (4862) -2.64031171798706 > (4862) 0.304969310760498 > (4862) 2 > (4862) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -4.1700 -0.2600 0.0000 C 0 0 0 0 0 0 -4.1700 -1.2600 0.0000 C 0 0 0 0 0 0 -3.3100 -1.7500 0.0000 C 0 0 0 0 0 0 -2.4400 -1.2600 0.0000 C 0 0 0 0 0 0 -1.5800 -1.7500 0.0000 C 0 0 0 0 0 0 -0.7200 -1.2600 0.0000 C 0 0 0 0 0 0 0.2800 -1.2600 0.0000 C 0 0 0 0 0 0 0.2800 -0.2500 0.0000 C 0 0 0 0 0 0 -0.7200 -0.2500 0.0000 C 0 0 0 0 0 0 -1.5800 0.2500 0.0000 C 0 0 0 0 0 0 -2.4400 -0.2600 0.0000 C 0 0 0 0 0 0 -3.3100 0.2500 0.0000 C 0 0 0 0 0 0 1.2400 0.0600 0.0000 C 0 0 0 0 0 0 1.8300 -0.7500 0.0000 C 0 0 0 0 0 0 1.2400 -1.5600 0.0000 S 0 0 0 0 0 0 2.8300 -0.7500 0.0000 N 0 0 0 0 0 0 1.5400 1.0100 0.0000 C 0 0 0 0 0 0 2.5200 1.2200 0.0000 O 0 0 0 0 0 0 3.1900 0.4800 0.0000 C 0 0 0 0 0 0 4.1700 0.6900 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 2 0 13 17 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 1 0 M END > (4863) ST095742 > (4863) C17H27NO2S > (4863) 309.472930908203 > (4863) > (4863) 61 > (4863) G > (4863) 9 > (4863) MyriaScreenII > (4863) http://myriascreen.com/ > (4863) C1CCCCCc2c(c(c(s2)N)C(OCC)=O)CCCC1 > (4863) ethyl 2-amino-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[1,2-b]thiophene-3-c arboxylate > (4863) 3 > (4863) 3 > (4863) 3 > (4863) -5.31106996536255 > (4863) 6.50579690933228 > (4863) 2 > (4863) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -1.7600 -0.4900 0.0000 C 0 0 0 0 0 0 -1.1900 -1.2700 0.0000 C 0 0 0 0 0 0 -1.7600 -2.0600 0.0000 N 0 0 0 0 0 0 -2.6800 -1.7600 0.0000 C 0 0 0 0 0 0 -2.6800 -0.7900 0.0000 C 0 0 0 0 0 0 -3.5300 -0.3000 0.0000 C 0 0 0 0 0 0 -4.3700 -0.7900 0.0000 C 0 0 0 0 0 0 -4.3700 -1.7600 0.0000 C 0 0 0 0 0 0 -3.5300 -2.2500 0.0000 C 0 0 0 0 0 0 -1.2700 -2.9100 0.0000 C 0 0 0 0 0 0 -0.2100 -1.2700 0.0000 O 0 0 0 0 0 0 -0.7900 -0.1600 0.0000 C 0 0 0 0 0 0 -0.7900 0.8600 0.0000 C 0 0 0 0 0 0 0.0900 1.3800 0.0000 C 0 0 0 0 0 0 0.9800 0.8600 0.0000 C 0 0 0 0 0 0 1.8600 1.3800 0.0000 C 0 0 0 0 0 0 2.7500 0.8600 0.0000 N 0 0 0 0 0 0 3.6800 1.2800 0.0000 C 0 0 0 0 0 0 4.3700 0.5200 0.0000 C 0 0 0 0 0 0 3.8600 -0.3700 0.0000 C 0 0 0 0 0 0 2.8500 -0.1500 0.0000 C 0 0 0 0 0 0 1.8600 2.4000 0.0000 C 0 0 0 0 0 0 0.9800 2.9100 0.0000 C 0 0 0 0 0 0 0.0900 2.4000 0.0000 C 0 0 0 0 0 0 -1.3200 1.1700 0.0000 O 0 0 0 0 0 0 -2.3000 0.2900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 1 26 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 12 13 1 0 13 14 1 0 13 25 2 0 14 15 1 0 14 24 2 0 15 16 2 0 16 17 1 0 16 22 1 0 17 18 1 0 17 21 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 2 0 23 24 1 0 M END > (4864) ST095745 > (4864) C21H18N2O3 > (4864) 346.385589599609 > (4864) > (4864) 61 > (4864) H > (4864) 9 > (4864) MyriaScreenII > (4864) http://myriascreen.com/ > (4864) C1(C(c2c(cccc2)N1C)(CC(c1cc(n2cccc2)ccc1)=O)O)=O > (4864) 3-hydroxy-1-methyl-3-[2-oxo-2-(3-pyrrolylphenyl)ethyl]indolin-2-one > (4864) 5 > (4864) 4 > (4864) 4 > (4864) -4.56248235702515 > (4864) 3.19527006149292 > (4864) 3 > (4864) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.2600 0.2700 0.0000 S 0 0 0 0 0 0 -0.9300 1.1700 0.0000 C 0 0 0 0 0 0 -1.4400 0.3700 0.0000 C 0 0 0 0 0 0 -2.3500 0.5500 0.0000 N 0 0 0 0 0 0 -2.6600 1.4300 0.0000 C 0 0 0 0 0 0 -3.5700 1.6000 0.0000 C 0 0 0 0 0 0 -4.1800 0.8900 0.0000 C 0 0 0 0 0 0 -5.1000 1.0600 0.0000 C 0 0 0 0 0 0 -5.4200 1.9500 0.0000 C 0 0 0 0 0 0 -4.8000 2.6600 0.0000 C 0 0 0 0 0 0 -3.8800 2.5000 0.0000 C 0 0 0 0 0 0 -1.2700 -0.5500 0.0000 C 0 0 0 0 0 0 -0.3600 -1.1400 0.0000 C 0 0 0 0 0 0 0.5200 -0.9500 0.0000 C 0 0 0 0 0 0 1.0100 -0.1900 0.0000 C 0 0 0 0 0 0 2.0200 -0.3700 0.0000 N 0 0 0 0 0 0 2.3700 -1.3400 0.0000 C 0 0 0 0 0 0 3.3800 -1.5200 0.0000 C 0 0 0 0 0 0 3.7400 -2.5000 0.0000 C 0 0 0 0 0 0 4.7500 -2.6600 0.0000 C 0 0 0 0 0 0 5.4200 -1.8700 0.0000 C 0 0 0 0 0 0 5.0500 -0.9000 0.0000 C 0 0 0 0 0 0 4.0400 -0.7300 0.0000 C 0 0 0 0 0 0 0.7800 0.8500 0.0000 C 0 0 0 0 0 0 -0.0100 1.3700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 12 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 24 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 25 1 0 M END > (4865) ST095748 > (4865) C22H28N2S > (4865) 352.543792724609 > (4865) 2HCL > (4865) 61 > (4865) A > (4865) 10 > (4865) MyriaScreenII > (4865) http://myriascreen.com/ > (4865) S1C2C(NCc3ccccc3)CCC1C(NCc1ccccc1)CC2 > (4865) benzyl{6-[benzylamino]-9-thiabicyclo[3.3.1]non-2-yl}amine > (4865) 2 > (4865) 4 > (4865) 4 > (4865) -5.16561079025269 > (4865) 5.09200525283813 > (4865) 0 > (4865) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 28 0 0 0 0 0 0 0 0999 V2000 -3.8900 0.2700 0.0000 C 0 0 0 0 0 0 -3.8900 -0.7300 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2200 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7300 0.0000 C 0 0 0 0 0 0 -2.1700 0.2800 0.0000 C 0 0 0 0 0 0 -3.0300 0.7700 0.0000 C 0 0 0 0 0 0 -1.3000 0.7800 0.0000 C 0 0 0 0 0 0 -0.4300 0.2800 0.0000 N 0 0 0 0 0 0 -0.4300 -0.7300 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2300 0.0000 N 0 0 0 0 0 0 0.4300 -1.2300 0.0000 C 0 0 0 0 0 0 0.4300 -2.2300 0.0000 C 0 0 0 0 0 0 1.3000 -2.7200 0.0000 C 0 0 0 0 0 0 2.1600 -2.2200 0.0000 C 0 0 0 0 0 0 2.1600 -1.2200 0.0000 C 0 0 0 0 0 0 1.2900 -0.7300 0.0000 C 0 0 0 0 0 0 3.0200 -0.7200 0.0000 N 0 0 0 0 0 0 3.8900 -1.2100 0.0000 C 0 0 0 0 0 0 3.8900 -2.2200 0.0000 C 0 0 0 0 0 0 3.0200 -2.7200 0.0000 C 0 0 0 0 0 0 0.3200 0.9400 0.0000 N 0 0 0 0 0 0 -0.0800 1.8600 0.0000 C 0 0 0 0 0 0 -1.0800 1.7600 0.0000 C 0 0 0 0 0 0 0.4200 2.7200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 23 2 0 8 9 1 0 8 21 1 0 9 10 1 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 20 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 22 23 1 0 22 24 1 0 M END > (4866) ST095752 > (4866) C20H16N4 > (4866) 312.373992919922 > (4866) > (4866) 61 > (4866) B > (4866) 10 > (4866) MyriaScreenII > (4866) http://myriascreen.com/ > (4866) c1ccc2NC(c3ccc4c(c3)nccc4)n3nc(cc3c2c1)C > (4866) 9-methyl-6-(7-quinolyl)-5,6,7-trihydropyrazolo[1,5-c]quinazoline > (4866) 4 > (4866) 4 > (4866) 1 > (4866) -4.87574625015259 > (4866) 4.53449010848999 > (4866) 0 > (4866) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 29 0 0 0 0 0 0 0 0999 V2000 -3.8900 0.2500 0.0000 C 0 0 0 0 0 0 -3.8900 -0.7400 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2400 0.0000 C 0 0 0 0 0 0 -2.1600 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1600 0.2600 0.0000 C 0 0 0 0 0 0 -3.0300 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7700 0.0000 C 0 0 0 0 0 0 -0.4200 0.2600 0.0000 N 0 0 0 0 0 0 -0.4200 -0.7400 0.0000 C 0 0 0 0 0 0 -1.2900 -1.2400 0.0000 N 0 0 0 0 0 0 0.4400 -1.2400 0.0000 C 0 0 0 0 0 0 0.4500 -2.2300 0.0000 C 0 0 0 0 0 0 1.3100 -2.7300 0.0000 O 0 0 0 0 0 0 2.1700 -2.2300 0.0000 C 0 0 0 0 0 0 2.1700 -1.2300 0.0000 C 0 0 0 0 0 0 1.3000 -0.7300 0.0000 C 0 0 0 0 0 0 1.3000 0.2700 0.0000 O 0 0 0 0 0 0 3.0200 -0.7300 0.0000 C 0 0 0 0 0 0 3.8900 -1.2200 0.0000 C 0 0 0 0 0 0 3.8900 -2.2200 0.0000 C 0 0 0 0 0 0 3.0300 -2.7200 0.0000 C 0 0 0 0 0 0 0.3300 0.9400 0.0000 N 0 0 0 0 0 0 -0.0800 1.8600 0.0000 C 0 0 0 0 0 0 -1.0900 1.7600 0.0000 C 0 0 0 0 0 0 0.4100 2.7300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 24 2 0 8 9 1 0 8 22 1 0 9 10 1 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 21 1 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 2 0 23 24 1 0 23 25 1 0 M END > (4867) ST095754 > (4867) C20H15N3O2 > (4867) 329.358123779297 > (4867) > (4867) 61 > (4867) C > (4867) 10 > (4867) MyriaScreenII > (4867) http://myriascreen.com/ > (4867) c1ccc2NC(c3coc4c(c3=O)cccc4)n3nc(cc3c2c1)C > (4867) 3-(9-methyl-5,6,7-trihydropyrazolo[1,5-c]quinazolin-6-yl)chromen-4-one > (4867) 5 > (4867) 4 > (4867) 1 > (4867) -4.63073635101318 > (4867) 3.85698509216309 > (4867) 2 > (4867) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -3.1500 1.1000 0.0000 C 0 0 0 0 0 0 -3.1500 0.1000 0.0000 C 0 0 0 0 0 0 -2.2800 -0.4000 0.0000 C 0 0 0 0 0 0 -1.4100 0.1000 0.0000 C 0 0 0 0 0 0 -1.4200 1.1100 0.0000 C 0 0 0 0 0 0 -2.2800 1.6000 0.0000 C 0 0 0 0 0 0 -0.5500 -0.4000 0.0000 C 0 0 0 0 0 0 -0.4500 -1.4000 0.0000 C 0 0 0 0 0 0 0.5300 -1.6000 0.0000 S 0 0 0 0 0 0 1.0300 -0.7400 0.0000 C 0 0 0 0 0 0 0.3600 0.0100 0.0000 N 0 0 0 0 0 0 2.0200 -0.6300 0.0000 N 0 0 0 0 0 0 2.6100 -1.4400 0.0000 C 0 0 0 0 0 0 3.6000 -1.3400 0.0000 C 0 0 0 0 0 0 4.0100 -0.4200 0.0000 N 0 0 0 0 0 0 3.4200 0.3900 0.0000 C 0 0 0 0 0 0 2.4300 0.2800 0.0000 C 0 0 0 0 0 0 -4.0100 1.6000 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (4868) ST095755 > (4868) C13H14FN3S > (4868) 263.338775634766 > (4868) 3H2O > (4868) 61 > (4868) D > (4868) 10 > (4868) MyriaScreenII > (4868) http://myriascreen.com/ > (4868) c1(ccc(cc1)c1nc(sc1)N1CCNCC1)F > (4868) 4-(4-fluorophenyl)-2-piperazinyl-1,3-thiazole > (4868) 3 > (4868) 4 > (4868) 0 > (4868) -3.75985312461853 > (4868) 2.10500764846802 > (4868) 0 > (4868) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 -1.9700 0.6400 0.0000 C 0 0 0 0 0 0 -2.2800 1.5900 0.0000 C 0 0 0 0 0 0 -1.4800 2.1700 0.0000 S 0 0 0 0 0 0 -0.6700 1.5900 0.0000 C 0 0 0 0 0 0 -0.9800 0.6300 0.0000 C 0 0 0 0 0 0 -0.3100 -0.1100 0.0000 C 0 0 0 0 0 0 0.6700 0.0900 0.0000 O 0 0 0 0 0 0 0.9800 1.0400 0.0000 C 0 0 0 0 0 0 0.3100 1.8000 0.0000 C 0 0 0 0 0 0 0.6200 2.7500 0.0000 C 0 0 0 0 0 0 1.6100 2.9500 0.0000 C 0 0 0 0 0 0 2.2800 2.2000 0.0000 C 0 0 0 0 0 0 1.9600 1.2400 0.0000 C 0 0 0 0 0 0 -0.6200 -1.0600 0.0000 C 0 0 0 0 0 0 -1.6000 -1.2600 0.0000 C 0 0 0 0 0 0 -1.9100 -2.2000 0.0000 C 0 0 0 0 0 0 -1.2500 -2.9500 0.0000 C 0 0 0 0 0 0 -0.2700 -2.7400 0.0000 C 0 0 0 0 0 0 0.0400 -1.8000 0.0000 C 0 0 0 0 0 0 1.0200 -1.5900 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 6 14 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (4869) ST095757 > (4869) C17H19NOS > (4869) 285.410003662109 > (4869) > (4869) 61 > (4869) E > (4869) 10 > (4869) MyriaScreenII > (4869) http://myriascreen.com/ > (4869) c1c2C(OC3CCCCC3c2sc1)c1ccccc1N > (4869) 2-(6,7,8,9,5a,9a-hexahydro-4H-thiopheno[3,2-c]chromen-4-yl)phenylamine > (4869) 2 > (4869) 4 > (4869) 1 > (4869) -4.83061075210571 > (4869) 4.99392366409302 > (4869) 1 > (4869) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -2.7100 1.1000 0.0000 C 0 0 0 0 0 0 -2.7100 0.1000 0.0000 C 0 0 0 0 0 0 -1.8500 -0.4000 0.0000 C 0 0 0 0 0 0 -0.9800 0.1000 0.0000 C 0 0 0 0 0 0 -0.9800 1.1000 0.0000 C 0 0 0 0 0 0 -1.8500 1.6000 0.0000 C 0 0 0 0 0 0 -0.1100 -0.4000 0.0000 C 0 0 0 0 0 0 -0.0100 -1.3900 0.0000 C 0 0 0 0 0 0 0.9700 -1.6000 0.0000 S 0 0 0 0 0 0 1.4700 -0.7300 0.0000 C 0 0 0 0 0 0 0.8000 0.0100 0.0000 N 0 0 0 0 0 0 2.4600 -0.6300 0.0000 N 0 0 0 0 0 0 3.0500 -1.4300 0.0000 C 0 0 0 0 0 0 4.0400 -1.3300 0.0000 C 0 0 0 0 0 0 4.4500 -0.4200 0.0000 N 0 0 0 0 0 0 3.8600 0.3900 0.0000 C 0 0 0 0 0 0 2.8600 0.2900 0.0000 C 0 0 0 0 0 0 -3.5800 1.6000 0.0000 O 0 0 0 0 0 0 -4.4500 1.1000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 M END > (4870) ST095764 > (4870) C14H17N3OS > (4870) 275.374603271484 > (4870) > (4870) 61 > (4870) F > (4870) 10 > (4870) MyriaScreenII > (4870) http://myriascreen.com/ > (4870) c1(ccc(c2nc(sc2)N2CCNCC2)cc1)OC > (4870) 1-methoxy-4-(2-piperazinyl(1,3-thiazol-4-yl))benzene > (4870) 4 > (4870) 4 > (4870) 0 > (4870) -3.82839250564575 > (4870) 1.9891529083252 > (4870) 1 > (4870) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 O 0 0 0 0 0 0 -2.1700 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 2 0 2 8 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 M END > (4871) ST095765 > (4871) C5H7N3O2 > (4871) 141.129592895508 > (4871) > (4871) 61 > (4871) G > (4871) 10 > (4871) MyriaScreenII > (4871) http://myriascreen.com/ > (4871) C(c1cnc(nc1N)O)O > (4871) 4-amino-5-(hydroxymethyl)pyrimidin-2-ol > (4871) 5 > (4871) 4 > (4871) 3 > (4871) -1.71314477920532 > (4871) -1.84039962291718 > (4871) 2 > (4871) 4 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -2.1600 0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 -0.5100 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0100 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 1.3000 -0.5100 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 2.1600 -1.0100 0.0000 O 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 13 2 0 8 9 1 0 9 10 1 0 9 12 2 0 10 11 1 0 M END > (4872) ST095770 > (4872) C9H8N2O2 > (4872) 176.1748046875 > (4872) > (4872) 61 > (4872) H > (4872) 10 > (4872) MyriaScreenII > (4872) http://myriascreen.com/ > (4872) c1ccc2n(c([nH]c(c2c1)=O)=O)C > (4872) 1-methyl-1,3-dihydroquinazoline-2,4-dione > (4872) 4 > (4872) 4 > (4872) 0 > (4872) -2.98102712631226 > (4872) 0.942464590072632 > (4872) 2 > (4872) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.1600 1.0000 0.0000 C 0 0 0 0 0 0 -2.1600 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 C 0 0 0 0 0 0 0.4400 -0.5000 0.0000 C 0 0 0 0 0 0 0.4400 -1.5000 0.0000 N 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 2.1500 1.5000 0.0000 C 0 0 0 0 0 0 1.2900 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 1.5000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 M END > (4873) ST095773 > (4873) C13H12ClN > (4873) 217.697723388672 > (4873) HCl > (4873) 61 > (4873) A > (4873) 11 > (4873) MyriaScreenII > (4873) http://myriascreen.com/ > (4873) c1(ccc(cc1)C(N)c1ccccc1)Cl > (4873) (4-chlorophenyl)phenylmethylamine > (4873) 1 > (4873) 4 > (4873) 0 > (4873) -4.03171300888062 > (4873) 3.77993297576904 > (4873) 0 > (4873) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 2.1200 -0.4100 0.0000 C 0 0 0 0 0 0 1.9000 0.5600 0.0000 C 0 0 0 0 0 0 0.9000 0.6600 0.0000 C 0 0 0 0 0 0 0.5000 -0.2600 0.0000 C 0 0 0 0 0 0 1.2500 -0.9200 0.0000 O 0 0 0 0 0 0 -0.4700 -0.4800 0.0000 C 0 0 0 0 0 0 -1.1500 0.2600 0.0000 O 0 0 0 0 0 0 -2.1200 0.0400 0.0000 C 0 0 0 0 0 0 -2.8000 0.7800 0.0000 C 0 0 0 0 0 0 -3.4100 1.4500 0.0000 F 0 0 0 0 0 0 -2.6500 1.8100 0.0000 F 0 0 0 0 0 0 -3.8400 0.7100 0.0000 F 0 0 0 0 0 0 3.0400 -0.8200 0.0000 C 0 0 0 0 0 0 3.1500 -1.8100 0.0000 O 0 0 0 0 0 0 3.8400 -0.2200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 13 14 1 0 13 15 2 0 M END > (4874) ST095777 > (4874) C8H7F3O4 > (4874) 224.136383056641 > (4874) > (4874) 61 > (4874) B > (4874) 11 > (4874) MyriaScreenII > (4874) http://myriascreen.com/ > (4874) c1(C(=O)O)oc(cc1)COCC(F)(F)F > (4874) 5-[(2,2,2-trifluoroethoxy)methyl]furan-2-carboxylic acid > (4874) 4 > (4874) 4 > (4874) 5 > (4874) -2.81286644935608 > (4874) 1.01235103607178 > (4874) 4 > (4874) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.2100 -0.0700 0.0000 C 0 0 0 0 0 0 -0.2100 -0.0700 0.0000 C 0 0 0 0 0 0 0.3900 0.5200 0.0000 C 0 0 0 0 0 0 0.2300 1.5000 0.0000 N 0 0 0 0 0 0 -0.6800 1.9600 0.0000 C 0 0 0 0 0 0 -1.6200 1.5300 0.0000 C 0 0 0 0 0 0 -1.8100 0.5600 0.0000 C 0 0 0 0 0 0 1.1100 1.9500 0.0000 N 0 0 0 0 0 0 1.8100 1.2500 0.0000 N 0 0 0 0 0 0 1.3600 0.3700 0.0000 N 0 0 0 0 0 0 0.2200 -1.0900 0.0000 C 0 0 0 0 0 0 -0.4600 -1.9600 0.0000 O 0 0 0 0 0 0 1.3100 -1.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 13 2 0 M END > (4875) ST095778 > (4875) C7H10N4O2 > (4875) 182.182159423828 > (4875) > (4875) 61 > (4875) C > (4875) 11 > (4875) MyriaScreenII > (4875) http://myriascreen.com/ > (4875) C1C(c2nnnn2CCC1)C(O)=O > (4875) 5H,6H,7H,8H,9H-1,2,3,4-tetraazolo[1,5-a]azaperhydroepine-9-carboxylic acid > (4875) 6 > (4875) 4 > (4875) 2 > (4875) -2.81833100318909 > (4875) 0.827888190746307 > (4875) 2 > (4875) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -2.1600 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4400 -1.7600 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7400 0.0000 C 0 0 0 0 0 0 0.4300 -2.2500 0.0000 O 0 0 0 0 0 0 2.1600 -2.2500 0.0000 O 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 1.2900 1.2500 0.0000 C 0 0 0 0 0 0 2.1600 0.7600 0.0000 O 0 0 0 0 0 0 1.3000 2.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 9 11 2 0 12 13 1 0 13 14 1 0 13 15 2 0 M END > (4876) ST095780 > (4876) C10H11NO4 > (4876) 209.201675415039 > (4876) > (4876) 61 > (4876) D > (4876) 11 > (4876) MyriaScreenII > (4876) http://myriascreen.com/ > (4876) c1nc(C(CC(O)=O)CC(O)=O)ccc1 > (4876) 3-(2-pyridyl)pentanedioic acid > (4876) 5 > (4876) 4 > (4876) 7 > (4876) -2.65749216079712 > (4876) 0.125406160950661 > (4876) 4 > (4876) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 -3.1300 0.5000 0.0000 C 0 0 0 0 0 0 -3.1300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.2700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.4100 -0.5000 0.0000 C 0 0 0 0 0 0 -1.4100 0.5100 0.0000 C 0 0 0 0 0 0 -2.2700 1.0000 0.0000 C 0 0 0 0 0 0 -0.4500 0.8200 0.0000 N 0 0 0 0 0 0 0.1400 0.0000 0.0000 C 0 0 0 0 0 0 -0.4500 -0.8100 0.0000 N 0 0 0 0 0 0 1.1400 0.0000 0.0000 C 0 0 0 0 0 0 1.6400 -0.8600 0.0000 N 0 0 0 0 0 0 2.6300 -0.8700 0.0000 C 0 0 0 0 0 0 3.1300 -0.0100 0.0000 C 0 0 0 0 0 0 2.6400 0.8600 0.0000 C 0 0 0 0 0 0 1.6400 0.8700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (4877) ST095781 > (4877) C12H15N3 > (4877) 201.27131652832 > (4877) HCl > (4877) 61 > (4877) E > (4877) 11 > (4877) MyriaScreenII > (4877) http://myriascreen.com/ > (4877) c1cc2nc([nH]c2cc1)C1NCCCC1 > (4877) 2-(2-piperidyl)benzimidazole > (4877) 3 > (4877) 4 > (4877) 0 > (4877) -3.65012764930725 > (4877) 2.71572327613831 > (4877) 0 > (4877) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 -0.4600 0.8200 0.0000 N 0 0 0 0 0 0 0.1400 0.0100 0.0000 C 0 0 0 0 0 0 -0.4500 -0.8000 0.0000 N 0 0 0 0 0 0 -1.4000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.4000 0.5000 0.0000 C 0 0 0 0 0 0 -2.2700 1.0000 0.0000 C 0 0 0 0 0 0 -3.1400 0.5000 0.0000 C 0 0 0 0 0 0 -3.1400 -0.5000 0.0000 C 0 0 0 0 0 0 -2.2700 -1.0000 0.0000 C 0 0 0 0 0 0 1.1400 0.0100 0.0000 C 0 0 0 0 0 0 1.6300 0.8900 0.0000 C 0 0 0 0 0 0 2.6200 0.8900 0.0000 C 0 0 0 0 0 0 3.1400 0.0200 0.0000 C 0 0 0 0 0 0 2.6400 -0.8400 0.0000 C 0 0 0 0 0 0 1.6400 -0.8500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 M END > (4878) ST096512 > (4878) C13H14N2 > (4878) 198.267639160156 > (4878) > (4878) 61 > (4878) F > (4878) 11 > (4878) MyriaScreenII > (4878) http://myriascreen.com/ > (4878) n1c([nH]c2c1cccc2)C1CC=CCC1 > (4878) 2-cyclohex-3-enylbenzimidazole > (4878) 2 > (4878) 4 > (4878) 0 > (4878) -4.285813331604 > (4878) 4.55502843856812 > (4878) 0 > (4878) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.9400 0.6300 0.0000 C 0 0 0 0 0 0 -0.6200 1.5900 0.0000 C 0 0 0 0 0 0 0.3400 1.6400 0.0000 C 0 0 0 0 0 0 0.7200 0.6900 0.0000 N 0 0 0 0 0 0 -0.0600 0.0800 0.0000 C 0 0 0 0 0 0 0.0300 -0.9000 0.0000 C 0 0 0 0 0 0 -0.6900 -1.5600 0.0000 S 0 0 0 0 0 0 -0.3400 -2.4700 0.0000 C 0 0 0 0 0 0 0.6300 -2.4300 0.0000 C 0 0 0 0 0 0 0.8600 -1.4200 0.0000 C 0 0 0 0 0 0 1.7300 0.4800 0.0000 C 0 0 0 0 0 0 2.3900 1.2400 0.0000 C 0 0 0 0 0 0 3.4000 1.0800 0.0000 N 0 0 0 0 0 0 3.7800 0.1300 0.0000 C 0 0 0 0 0 0 4.0600 1.8700 0.0000 C 0 0 0 0 0 0 0.9000 2.4700 0.0000 O 0 0 0 0 0 0 -1.2800 2.4300 0.0000 O 0 0 0 0 0 0 -1.8800 0.3100 0.0000 C 0 0 0 0 0 0 -2.5600 0.9600 0.0000 C 0 0 0 0 0 0 -3.5400 0.8600 0.0000 O 0 0 0 0 0 0 -4.0600 1.6400 0.0000 C 0 0 0 0 0 0 -3.3300 2.3900 0.0000 C 0 0 0 0 0 0 -2.4900 1.9700 0.0000 C 0 0 0 0 0 0 -2.0600 -0.7000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 16 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 18 19 1 0 18 24 2 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (4879) ST096513 > (4879) C17H18N2O4S > (4879) 346.407012939453 > (4879) > (4879) 61 > (4879) G > (4879) 11 > (4879) MyriaScreenII > (4879) http://myriascreen.com/ > (4879) C1(=C(C(=O)N(C1c1sccc1)CCN(C)C)O)C(c1occc1)=O > (4879) 1-[2-(dimethylamino)ethyl]-4-(2-furylcarbonyl)-3-hydroxy-5-(2-thienyl)-3-pyrro lin-2-one > (4879) 6 > (4879) 4 > (4879) 6 > (4879) -3.97487664222717 > (4879) 1.60110116004944 > (4879) 4 > (4879) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.8900 0.2300 0.0000 C 0 0 0 0 0 0 1.7400 -0.2600 0.0000 C 0 0 0 0 0 0 1.7400 -1.2400 0.0000 N 0 0 0 0 0 0 0.8900 -1.7400 0.0000 C 0 0 0 0 0 0 0.0100 -1.2400 0.0000 N 0 0 0 0 0 0 0.0100 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8600 0.2300 0.0000 C 0 0 0 0 0 0 -0.8600 1.2400 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 -2.6100 1.2400 0.0000 C 0 0 0 0 0 0 -2.6100 0.2300 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2600 0.0000 C 0 0 0 0 0 0 0.8900 -2.7400 0.0000 O 0 0 0 0 0 0 2.6100 0.2600 0.0000 C 0 0 0 0 0 0 0.8900 1.2600 0.0000 C 0 0 0 0 0 0 0.0100 1.7500 0.0000 O 0 0 0 0 0 0 1.7400 1.7500 0.0000 O 0 0 0 0 0 0 1.7400 2.7400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 15 16 2 0 15 17 1 0 17 18 1 0 M END > (4880) ST096514 > (4880) C13H18N2O3 > (4880) 250.297607421875 > (4880) > (4880) 61 > (4880) H > (4880) 11 > (4880) MyriaScreenII > (4880) http://myriascreen.com/ > (4880) C1(=C(NC(NC1C1CC=CCC1)=O)C)C(=O)OC > (4880) methyl 6-cyclohex-3-enyl-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate > (4880) 5 > (4880) 4 > (4880) 3 > (4880) -3.88288950920105 > (4880) 3.11207628250122 > (4880) 3 > (4880) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -2.1300 -1.1000 0.0000 C 0 0 0 0 0 0 -2.1300 -0.3100 0.0000 O 0 0 0 0 0 0 -3.7600 -1.1000 0.0000 C 0 0 0 0 0 0 -1.2100 -1.1000 0.0000 N 0 0 0 0 0 0 -0.6100 -0.7600 0.0000 C 0 0 0 0 0 0 -0.6100 0.0300 0.0000 N 0 0 0 0 0 0 1.0900 0.0300 0.0000 C 0 0 0 0 0 0 1.0900 -0.8200 0.0000 N 0 0 0 0 0 0 0.3000 -1.2900 0.0000 S 0 0 0 0 0 0 1.5600 0.5000 0.0000 N 0 0 0 0 0 0 2.8200 0.5000 0.0000 C 0 0 0 0 0 0 2.8200 1.2900 0.0000 O 0 0 0 0 0 0 3.7600 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 4 5 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > (4881) S862312 > (4881) C6H8N4O2S > (4881) 200.221282958984 > (4881) > (4881) 62 > (4881) A > (4881) 2 > (4881) MyriaScreenII > (4881) http://myriascreen.com/ > (4881) C(=O)(C)Nc1nc(ns1)NC(=O)C > (4881) N-[3-(acetylamino)-1,2,4-thiadiazol-5-yl]acetamide > (4881) 6 > (4881) 4 > (4881) 0 > (4881) -2.03351426124573 > (4881) -2.04372358322144 > (4881) 2 > (4881) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 1.1300 -0.5200 0.0000 C 0 0 0 0 0 0 0.5400 -1.3200 0.0000 N 0 0 0 0 0 0 -0.4500 -1.2200 0.0000 C 0 0 0 0 0 0 -0.8600 -0.3000 0.0000 C 0 0 0 0 0 0 -1.8500 -0.2000 0.0000 C 0 0 0 0 0 0 -2.4400 -1.0100 0.0000 C 0 0 0 0 0 0 -2.0400 -1.9200 0.0000 C 0 0 0 0 0 0 -1.0400 -2.0200 0.0000 C 0 0 0 0 0 0 2.1300 -0.5200 0.0000 S 0 0 0 0 0 0 2.4400 0.4500 0.0000 N 0 0 0 0 0 0 1.6300 1.0200 0.0000 C 0 0 0 0 0 0 0.8200 0.4500 0.0000 N 0 0 0 0 0 0 1.6300 2.0200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 12 2 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 M END > (4882) S862657 > (4882) C8H8N4S > (4882) 192.244476318359 > (4882) > (4882) 62 > (4882) B > (4882) 2 > (4882) MyriaScreenII > (4882) http://myriascreen.com/ > (4882) c1(Nc2ccccc2)snc(n1)N > (4882) (3-amino(1,2,4-thiadiazol-5-yl))phenylamine > (4882) 4 > (4882) 4 > (4882) 0 > (4882) -2.9259877204895 > (4882) 0.912921607494354 > (4882) 0 > (4882) 3 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 0.2500 0.8000 0.0000 C 0 0 0 0 0 0 0.7600 -0.0700 0.0000 C 0 0 0 0 0 0 1.7600 -0.0700 0.0000 C 0 0 0 0 0 0 2.2500 0.8000 0.0000 C 0 0 0 0 0 0 1.7600 1.6600 0.0000 C 0 0 0 0 0 0 0.7500 1.6600 0.0000 C 0 0 0 0 0 0 -0.2400 1.6600 0.0000 C 0 0 0 0 0 0 0.7500 2.6500 0.0000 C 0 0 0 0 0 0 1.3400 0.8100 0.0000 C 0 0 0 0 0 0 0.2500 -0.9400 0.0000 C 0 0 0 0 0 0 0.7500 -1.8100 0.0000 C 0 0 0 0 0 0 0.2500 -2.6700 0.0000 N 0 0 0 0 0 0 0.7500 -3.5400 0.0000 C 0 0 0 0 0 0 -0.7400 -2.6600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 1 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 8 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 M END > (4883) S866857 > (4883) C13H23N > (4883) 193.332366943359 > (4883) > (4883) 62 > (4883) C > (4883) 2 > (4883) MyriaScreenII > (4883) http://myriascreen.com/ > (4883) C=1(C2C(C(C2)CC1)(C)C)CCN(C)C > (4883) [2-(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)ethyl]dimethylamine > (4883) 1 > (4883) 4 > (4883) 2 > (4883) -4.33627843856812 > (4883) 4.45460844039917 > (4883) 0 > (4883) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 0.4300 -0.1000 0.0000 N 0 0 0 0 0 0 0.9000 0.7300 0.0000 C 0 0 0 0 0 0 1.8700 0.7300 0.0000 C 0 0 0 0 0 0 2.3000 -0.1000 0.0000 O 0 0 0 0 0 0 1.8700 -0.9400 0.0000 C 0 0 0 0 0 0 0.9000 -0.9400 0.0000 C 0 0 0 0 0 0 -0.3000 -0.1000 0.0000 C 0 0 0 0 0 0 -0.7700 0.7300 0.0000 C 0 0 0 0 0 0 -1.7300 0.7300 0.0000 C 0 0 0 0 0 0 -2.1700 -0.1000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.9000 0.0000 C 0 0 0 0 0 0 -0.7700 -0.9000 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7200 0.0000 O 0 0 0 0 0 0 -3.5000 -1.7200 0.0000 C 0 0 0 0 0 0 -2.8600 1.6300 0.0000 C 0 0 0 0 0 0 -1.1600 1.7200 0.0000 C 0 0 0 0 0 0 3.5000 0.0000 0.0000 I 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 7 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 9 15 1 0 9 16 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 M CHG 2 1 1 17 -1 M END > (4884) S871699 > (4884) C13H22INO2 > (4884) 351.227691650391 > (4884) > (4884) 62 > (4884) D > (4884) 2 > (4884) MyriaScreenII > (4884) http://myriascreen.com/ > (4884) [N+]1(/CCOCC1)=C1/CC(CC(=C1)OC)(C)C.[I-] > (4884) 3-methoxy-5,5-dimethyl-1-morpholin-4-ylidenecyclohex-2-ene, iodide > (4884) 3 > (4884) 4 > (4884) 1 > (4884) -4.12817668914795 > (4884) 4.46719837188721 > (4884) 2 > (4884) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.7400 -0.2300 0.0000 N 0 0 0 0 0 0 -0.8300 -0.7600 0.0000 C 0 0 0 0 0 0 0.0800 -0.2300 0.0000 C 0 0 0 0 0 0 0.0800 0.8700 0.0000 C 0 0 0 0 0 0 -0.8300 1.4000 0.0000 C 0 0 0 0 0 0 -1.7400 0.8700 0.0000 C 0 0 0 0 0 0 -2.6900 1.3600 0.0000 O 0 0 0 0 0 0 1.0200 1.4000 0.0000 C 0 0 0 0 0 0 1.9300 0.8700 0.0000 C 0 0 0 0 0 0 1.9300 -0.2300 0.0000 N 0 0 0 0 0 0 1.0200 -0.7600 0.0000 C 0 0 0 0 0 0 1.0200 -1.4000 0.0000 O 0 0 0 0 0 0 2.6900 1.2900 0.0000 O 0 0 0 0 0 0 -0.8300 -1.4000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 14 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 2 0 9 10 1 0 9 13 1 0 10 11 2 0 11 12 1 0 M END > (4885) S873020 > (4885) C8H6N2O4 > (4885) 194.146713256836 > (4885) > (4885) 62 > (4885) E > (4885) 2 > (4885) MyriaScreenII > (4885) http://myriascreen.com/ > (4885) n1c(c2c(cc1O)cc(nc2O)O)O > (4885) pyridino[3,4-c]pyridine-1,3,6,8-tetraol > (4885) 6 > (4885) 4 > (4885) 4 > (4885) -2.11314964294434 > (4885) -0.745084941387177 > (4885) 4 > (4885) 4 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.7000 0.6300 0.0000 N 0 0 0 0 0 0 0.2000 0.1300 0.0000 C 0 0 0 0 0 0 -0.9500 0.1300 0.0000 C 0 0 0 0 0 0 -0.9500 1.0600 0.0000 C 0 0 0 0 0 0 -2.1000 1.0600 0.0000 C 0 0 0 0 0 0 -2.1000 0.1600 0.0000 C 0 0 0 0 0 0 -3.1700 0.1600 0.0000 C 0 0 0 0 0 0 -3.1700 -0.7700 0.0000 C 0 0 0 0 0 0 -2.1000 -0.7700 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 -0.9500 -1.7000 0.0000 C 0 0 0 0 0 0 -0.9500 -0.7300 0.0000 C 0 0 0 0 0 0 0.2000 -0.7300 0.0000 C 0 0 0 0 0 0 0.7000 -1.2400 0.0000 N 0 0 0 0 0 0 1.2000 -0.3400 0.0000 C 0 0 0 0 0 0 2.2000 -0.3400 0.0000 C 0 0 0 0 0 0 2.7400 -1.2400 0.0000 O 0 0 0 0 0 0 2.2000 -2.1300 0.0000 C 0 0 0 0 0 0 1.2000 -2.1300 0.0000 C 0 0 0 0 0 0 1.6600 0.6300 0.0000 C 0 0 0 0 0 0 2.2000 1.5200 0.0000 C 0 0 0 0 0 0 1.9900 2.6000 0.0000 C 0 0 0 0 0 0 1.1300 3.1000 0.0000 C 0 0 0 0 0 0 0.3000 2.6000 0.0000 C 0 0 0 0 0 0 0.1600 1.5600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 25 1 0 2 3 1 0 2 13 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 M END > (4886) S873535 > (4886) C22H38N2O > (4886) 346.556610107422 > (4886) > (4886) 62 > (4886) F > (4886) 2 > (4886) MyriaScreenII > (4886) http://myriascreen.com/ > (4886) N1(C=2CCCCCCCCCCC2N2CCOCC2)CCCCC=C1 > (4886) 4-(2-(2,3-dihydro-4H,5H-azepinyl)cyclododec-1-enyl)morpholine > (4886) 3 > (4886) 3 > (4886) 0 > (4886) -5.84489059448242 > (4886) 6.70983028411865 > (4886) 1 > (4886) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -6.6800 1.2100 0.0000 C 0 0 0 0 0 0 -6.0000 1.5500 0.0000 C 0 0 0 0 0 0 -5.3800 1.1100 0.0000 C 0 0 0 0 0 0 -5.4400 0.3600 0.0000 C 0 0 0 0 0 0 -6.1100 0.0400 0.0000 C 0 0 0 0 0 0 -6.7400 0.4600 0.0000 C 0 0 0 0 0 0 -6.0600 0.8000 0.0000 C 0 0 0 0 0 0 -5.5500 -0.4400 0.0000 C 0 0 0 0 0 0 -5.1300 2.0100 0.0000 C 0 0 0 0 0 0 -4.8900 1.3400 0.0000 C 0 0 0 0 0 0 -4.0800 2.0700 0.0000 C 0 0 0 0 0 0 -2.8500 3.0100 0.0000 O 0 0 0 0 0 0 -2.3900 4.0500 0.0000 C 0 0 0 0 0 0 -2.5900 5.1700 0.0000 C 0 0 0 0 0 0 -2.4800 6.2600 0.0000 C 0 0 0 0 0 0 -1.3900 6.1500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 7 1 0 3 4 2 0 3 10 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 M END > (4887) S875767 > (4887) C15H24O > (4887) 220.354965209961 > (4887) > (4887) 62 > (4887) G > (4887) 2 > (4887) MyriaScreenII > (4887) http://myriascreen.com/ > (4887) C1C2C(=CCC1C2(C)C)CCOCC(C)=C > (4887) 1-[2-(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)ethoxy]-2-methylprop-2-ene > (4887) 1 > (4887) 4 > (4887) 5 > (4887) -4.77617692947388 > (4887) 5.52259540557861 > (4887) 1 > (4887) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -3.9500 -1.3100 0.0000 C 0 0 0 0 0 0 -2.9900 -1.9100 0.0000 C 0 0 0 0 0 0 -2.9900 -2.9900 0.0000 C 0 0 0 0 0 0 -3.9500 -2.4300 0.0000 C 0 0 0 0 0 0 -2.0200 -2.4300 0.0000 C 0 0 0 0 0 0 -2.0200 -1.3200 0.0000 C 0 0 0 0 0 0 -2.9800 -0.7500 0.0000 C 0 0 0 0 0 0 -1.0500 -0.7600 0.0000 C 0 0 0 0 0 0 -0.1500 -0.9400 0.0000 C 0 0 0 0 0 0 0.7300 -1.2100 0.0000 S 0 0 0 0 0 0 0.4600 -2.0900 0.0000 C 0 0 0 0 0 0 1.3400 -2.3600 0.0000 C 0 0 0 0 0 0 1.7600 -3.1700 0.0000 C 0 0 0 0 0 0 1.6100 -1.4800 0.0000 C 0 0 0 0 0 0 -2.7300 -1.2200 0.0000 C 0 0 0 0 0 0 -2.4200 -2.3700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 4 1 0 1 7 1 0 2 3 1 0 2 15 1 0 2 16 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 M END > (4888) S876097 > (4888) C15H24S > (4888) 236.42155456543 > (4888) > (4888) 62 > (4888) H > (4888) 2 > (4888) MyriaScreenII > (4888) http://myriascreen.com/ > (4888) C1(C2CC1C=C(C2)CCSCC(C)=C)(C)C > (4888) 1-[2-(6,6-dimethylbicyclo[3.1.1]hept-2-en-3-yl)ethylthio]-2-methylprop-2-ene > (4888) 0 > (4888) 3 > (4888) 5 > (4888) -5.18248176574707 > (4888) 6.5986156463623 > (4888) 0 > (4888) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.0000 -0.8500 0.0000 N 0 0 0 0 0 0 -1.9300 -0.3100 0.0000 C 0 0 0 0 0 0 -1.9300 0.7100 0.0000 C 0 0 0 0 0 0 -0.0500 0.7100 0.0000 C 0 0 0 0 0 0 0.4700 1.2300 0.0000 C 0 0 0 0 0 0 0.4700 2.0800 0.0000 O 0 0 0 0 0 0 1.5100 1.2300 0.0000 C 0 0 0 0 0 0 1.5100 2.0800 0.0000 O 0 0 0 0 0 0 2.5300 1.2300 0.0000 N 0 0 0 0 0 0 3.5500 1.2300 0.0000 C 0 0 0 0 0 0 2.5300 2.0800 0.0000 C 0 0 0 0 0 0 -0.0500 -0.3000 0.0000 C 0 0 0 0 0 0 0.3300 -0.5200 0.0000 C 0 0 0 0 0 0 2.1900 -0.5200 0.0000 C 0 0 0 0 0 0 2.1900 -1.4700 0.0000 N 0 0 0 0 0 0 1.2900 -1.9900 0.0000 O 0 0 0 0 0 0 0.3300 -1.4300 0.0000 C 0 0 0 0 0 0 -0.2900 -2.0800 0.0000 C 0 0 0 0 0 0 2.7000 -0.0100 0.0000 C 0 0 0 0 0 0 3.6900 -0.2700 0.0000 C 0 0 0 0 0 0 -2.8100 1.2200 0.0000 C 0 0 0 0 0 0 -3.6900 0.7100 0.0000 C 0 0 0 0 0 0 -3.6900 -0.3100 0.0000 C 0 0 0 0 0 0 -2.8100 -0.8200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 3 2 0 2 24 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 12 2 0 5 6 2 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 11 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (4889) S879819 > (4889) C18H19N3O3 > (4889) 325.367279052734 > (4889) > (4889) 62 > (4889) A > (4889) 3 > (4889) MyriaScreenII > (4889) http://myriascreen.com/ > (4889) [nH]1c(c(C(C(=O)N(C)C)=O)c2c1cccc2)c1c(onc1CC)C > (4889) 2-[2-(3-ethyl-5-methylisoxazol-4-yl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide > (4889) 6 > (4889) 4 > (4889) 4 > (4889) -4.41803598403931 > (4889) 3.01840233802795 > (4889) 3 > (4889) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 15 0 0 0 0 0 0 0 0999 V2000 -2.1500 -0.9600 0.0000 N 0 0 0 0 0 0 -3.0100 -0.4700 0.0000 C 0 0 0 0 0 0 -3.8800 -0.9700 0.0000 C 0 0 0 0 0 0 -3.8800 -1.9600 0.0000 O 0 0 0 0 0 0 -3.0100 -2.4700 0.0000 C 0 0 0 0 0 0 -2.1500 -1.9700 0.0000 C 0 0 0 0 0 0 -1.1500 -0.9700 0.0000 C 0 0 0 0 0 0 -0.6500 -0.1100 0.0000 C 0 0 0 0 0 0 0.3600 -0.1100 0.0000 C 0 0 0 0 0 0 0.8600 0.7500 0.0000 C 0 0 0 0 0 0 1.8700 0.7400 0.0000 C 0 0 0 0 0 0 2.3700 1.6100 0.0000 C 0 0 0 0 0 0 3.3800 1.6000 0.0000 C 0 0 0 0 0 0 3.8800 2.4700 0.0000 C 0 0 0 0 0 0 -1.8700 -0.0100 0.0000 C 0 0 0 0 0 0 0.1700 -2.1800 0.0000 I 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 7 1 0 1 15 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M CHG 2 1 1 16 -1 M END > (4890) S881511 > (4890) C13H26INO > (4890) 339.260040283203 > (4890) > (4890) 62 > (4890) B > (4890) 3 > (4890) MyriaScreenII > (4890) http://myriascreen.com/ > (4890) [N+]1(CCOCC1)(C\C=C\CCCCC)C.[I-] > (4890) 4-((2E)oct-2-enyl)-4-methylmorpholine, iodide > (4890) 2 > (4890) 4 > (4890) 6 > (4890) -4.51583528518677 > (4890) 5.58494567871094 > (4890) 1 > (4890) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.5400 0.1900 0.0000 C 0 0 0 0 0 0 -1.5300 1.1900 0.0000 C 0 0 0 0 0 0 -0.6600 1.6700 0.0000 C 0 0 0 0 0 0 0.2000 1.1600 0.0000 C 0 0 0 0 0 0 0.1900 0.1600 0.0000 C 0 0 0 0 0 0 -0.6800 -0.3300 0.0000 C 0 0 0 0 0 0 1.0500 -0.3500 0.0000 C 0 0 0 0 0 0 1.9200 0.1400 0.0000 C 0 0 0 0 0 0 2.4100 -0.7300 0.0000 C 0 0 0 0 0 0 2.1400 -1.7000 0.0000 O 0 0 0 0 0 0 3.2800 -0.2400 0.0000 O 0 0 0 0 0 0 -2.3800 1.7000 0.0000 C 0 0 0 0 0 0 -3.2600 1.2200 0.0000 C 0 0 0 0 0 0 -3.2800 0.2200 0.0000 C 0 0 0 0 0 0 -2.4200 -0.3000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (4891) S882747 > (4891) C13H16O2 > (4891) 204.268844604492 > (4891) > (4891) 62 > (4891) C > (4891) 3 > (4891) MyriaScreenII > (4891) http://myriascreen.com/ > (4891) c12c(CCC(C1)CCC(O)=O)cccc2 > (4891) 3-(2-1,2,3,4-tetrahydronaphthyl)propanoic acid > (4891) 2 > (4891) 4 > (4891) 4 > (4891) -3.97312235832214 > (4891) 3.8164975643158 > (4891) 2 > (4891) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 -0.3100 -0.9600 0.0000 N 0 0 0 0 0 0 -1.2000 -0.6500 0.0000 C 0 0 0 0 0 0 -1.2000 0.3400 0.0000 C 0 0 0 0 0 0 -2.0600 0.7900 0.0000 C 0 0 0 0 0 0 -2.9100 0.3400 0.0000 C 0 0 0 0 0 0 -2.9100 -0.6500 0.0000 C 0 0 0 0 0 0 -2.0600 -1.1300 0.0000 C 0 0 0 0 0 0 0.6200 0.3400 0.0000 C 0 0 0 0 0 0 0.6200 -0.6500 0.0000 C 0 0 0 0 0 0 1.4700 -1.1300 0.0000 C 0 0 0 0 0 0 2.3300 -0.6500 0.0000 C 0 0 0 0 0 0 2.3300 0.3400 0.0000 C 0 0 0 0 0 0 1.4700 0.7900 0.0000 C 0 0 0 0 0 0 1.4700 1.4000 0.0000 O 0 0 0 0 0 0 2.9100 1.4000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (4892) S883212 > (4892) C13H15NO > (4892) 201.26823425293 > (4892) > (4892) 62 > (4892) D > (4892) 3 > (4892) MyriaScreenII > (4892) http://myriascreen.com/ > (4892) [nH]1c2c(cccc2)c2c1CCCC2OC > (4892) 5-methoxy-5,6,7,8,9-pentahydro-4aH-carbazole > (4892) 2 > (4892) 4 > (4892) 1 > (4892) -4.0720682144165 > (4892) 3.64716649055481 > (4892) 1 > (4892) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.2400 1.6200 0.0000 N 0 0 0 0 0 0 -1.1500 1.0900 0.0000 C 0 0 0 0 0 0 -1.1500 0.0200 0.0000 C 0 0 0 0 0 0 -0.4500 -0.6800 0.0000 S 0 0 0 0 0 0 0.8700 -0.2300 0.0000 C 0 0 0 0 0 0 1.3600 0.6400 0.0000 C 0 0 0 0 0 0 0.9000 1.4400 0.0000 C 0 0 0 0 0 0 1.2900 2.1000 0.0000 O 0 0 0 0 0 0 1.1500 -0.5000 0.0000 C 0 0 0 0 0 0 2.0900 0.0200 0.0000 C 0 0 0 0 0 0 3.0200 -0.5000 0.0000 C 0 0 0 0 0 0 3.0200 -1.5800 0.0000 C 0 0 0 0 0 0 2.0900 -2.1000 0.0000 C 0 0 0 0 0 0 1.1500 -1.5800 0.0000 C 0 0 0 0 0 0 -2.0900 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0200 0.0200 0.0000 C 0 0 0 0 0 0 -3.0200 1.0900 0.0000 C 0 0 0 0 0 0 -2.0900 1.6200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 2 0 2 18 1 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (4893) S893404 > (4893) C15H13NOS > (4893) 255.340362548828 > (4893) > (4893) 62 > (4893) E > (4893) 3 > (4893) MyriaScreenII > (4893) http://myriascreen.com/ > (4893) N1c2c(SC(CC1=O)c1ccccc1)cccc2 > (4893) 2-phenyl-2H,3H-benzo[b]1,4-thiazepin-4-one > (4893) 2 > (4893) 4 > (4893) 0 > (4893) -4.38354396820068 > (4893) 4.31173753738403 > (4893) 1 > (4893) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.3500 -0.7000 0.0000 N 0 0 0 0 0 0 -0.8200 -1.5600 0.0000 C 0 0 0 0 0 0 -1.8100 -1.5600 0.0000 C 0 0 0 0 0 0 -2.3100 -0.7000 0.0000 C 0 0 0 0 0 0 -1.8100 0.1500 0.0000 C 0 0 0 0 0 0 -0.8200 0.1500 0.0000 C 0 0 0 0 0 0 -1.8700 1.2300 0.0000 C 0 0 0 0 0 0 -2.5300 1.5600 0.0000 O 0 0 0 0 0 0 -3.2300 -0.7000 0.0000 O 0 0 0 0 0 0 0.5400 0.2100 0.0000 C 0 0 0 0 0 0 1.2700 -0.7000 0.0000 C 0 0 0 0 0 0 1.7400 0.1500 0.0000 C 0 0 0 0 0 0 2.7200 0.1500 0.0000 C 0 0 0 0 0 0 3.2300 -0.7000 0.0000 C 0 0 0 0 0 0 2.7200 -1.5600 0.0000 C 0 0 0 0 0 0 1.7400 -1.5600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (4894) S893536 > (4894) C13H19NO2 > (4894) 221.299392700195 > (4894) > (4894) 62 > (4894) F > (4894) 3 > (4894) MyriaScreenII > (4894) http://myriascreen.com/ > (4894) C1N(CC(C(C1)O)CO)Cc1ccccc1 > (4894) 3-(hydroxymethyl)-1-benzylpiperidin-4-ol > (4894) 3 > (4894) 4 > (4894) 4 > (4894) -3.25443267822266 > (4894) 1.01621913909912 > (4894) 2 > (4894) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.8200 -1.1500 0.0000 N 0 0 0 0 0 0 -2.7100 -0.6200 0.0000 C 0 0 0 0 0 0 -2.7100 0.3300 0.0000 C 0 0 0 0 0 0 -0.9700 0.3300 0.0000 C 0 0 0 0 0 0 -0.9700 -0.6200 0.0000 C 0 0 0 0 0 0 -0.3100 -0.9800 0.0000 C 0 0 0 0 0 0 -0.3100 -0.2000 0.0000 O 0 0 0 0 0 0 0.6100 -0.9800 0.0000 O 0 0 0 0 0 0 -0.4800 0.8200 0.0000 C 0 0 0 0 0 0 0.9000 0.4300 0.0000 C 0 0 0 0 0 0 2.2800 1.2100 0.0000 C 0 0 0 0 0 0 3.4000 0.8200 0.0000 C 0 0 0 0 0 0 3.4000 1.6100 0.0000 O 0 0 0 0 0 0 4.3500 0.8200 0.0000 O 0 0 0 0 0 0 -3.5300 0.8200 0.0000 C 0 0 0 0 0 0 -4.3500 0.3300 0.0000 C 0 0 0 0 0 0 -4.3500 -0.6200 0.0000 C 0 0 0 0 0 0 -3.5300 -1.1200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 18 1 0 3 4 1 0 3 15 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (4895) S895806 > (4895) C13H13NO4 > (4895) 247.250564575195 > (4895) > (4895) 62 > (4895) G > (4895) 3 > (4895) MyriaScreenII > (4895) http://myriascreen.com/ > (4895) [nH]1c(C(=O)O)c(c2c1cccc2)CCCC(=O)O > (4895) 3-(3-carboxypropyl)indole-2-carboxylic acid > (4895) 5 > (4895) 4 > (4895) 7 > (4895) -3.61384034156799 > (4895) 2.81775236129761 > (4895) 4 > (4895) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.7200 0.7400 0.0000 C 0 0 0 0 0 0 -0.2200 -0.1300 0.0000 C 0 0 0 0 0 0 -0.7200 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7200 -1.0100 0.0000 C 0 0 0 0 0 0 -2.2200 -1.8700 0.0000 C 0 0 0 0 0 0 -1.7100 -2.7400 0.0000 C 0 0 0 0 0 0 -0.7100 -2.7400 0.0000 C 0 0 0 0 0 0 -0.2100 -1.8700 0.0000 C 0 0 0 0 0 0 0.7800 -0.1300 0.0000 N 0 0 0 0 0 0 1.6300 -0.6400 0.0000 C 0 0 0 0 0 0 1.6200 -1.6400 0.0000 C 0 0 0 0 0 0 2.4700 -2.1500 0.0000 C 0 0 0 0 0 0 3.3500 -1.6700 0.0000 C 0 0 0 0 0 0 3.3700 -0.6600 0.0000 C 0 0 0 0 0 0 2.5100 -0.1500 0.0000 C 0 0 0 0 0 0 0.1500 1.2400 0.0000 C 0 0 0 0 0 0 0.1500 2.2400 0.0000 C 0 0 0 0 0 0 1.0100 2.7400 0.0000 C 0 0 0 0 0 0 1.8700 2.2500 0.0000 C 0 0 0 0 0 0 1.8800 1.2500 0.0000 C 0 0 0 0 0 0 1.0200 0.7500 0.0000 C 0 0 0 0 0 0 -1.6100 1.2100 0.0000 C 0 0 0 0 0 0 -1.6400 2.2000 0.0000 C 0 0 0 0 0 0 -2.5300 2.6800 0.0000 C 0 0 0 0 0 0 -3.3700 2.1500 0.0000 C 0 0 0 0 0 0 -3.3400 1.1500 0.0000 C 0 0 0 0 0 0 -2.4600 0.6800 0.0000 C 0 0 0 0 0 0 -0.7200 1.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 22 1 0 1 28 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (4896) S896519 > (4896) C26H23NO > (4896) 365.474761962891 > (4896) > (4896) 62 > (4896) H > (4896) 3 > (4896) MyriaScreenII > (4896) http://myriascreen.com/ > (4896) C(C(c1ccccc1)Nc1ccccc1)(c1ccccc1)(c1ccccc1)O > (4896) 1,1,2-triphenyl-2-(phenylamino)ethan-1-ol > (4896) 2 > (4896) 3 > (4896) 3 > (4896) -5.98770618438721 > (4896) 7.52443027496338 > (4896) 1 > (4896) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.3100 -1.1200 0.0000 C 0 0 0 0 0 0 0.6500 -0.1800 0.0000 C 0 0 0 0 0 0 0.0000 0.5800 0.0000 C 0 0 0 0 0 0 -0.8500 1.0600 0.0000 C 0 0 0 0 0 0 -1.7000 0.5600 0.0000 C 0 0 0 0 0 0 -2.5700 1.0500 0.0000 C 0 0 0 0 0 0 -2.5800 2.0400 0.0000 C 0 0 0 0 0 0 -1.7300 2.5400 0.0000 C 0 0 0 0 0 0 -0.8600 2.0500 0.0000 C 0 0 0 0 0 0 0.8500 1.0900 0.0000 C 0 0 0 0 0 0 0.8400 2.0800 0.0000 C 0 0 0 0 0 0 1.6900 2.5900 0.0000 C 0 0 0 0 0 0 2.5700 2.1000 0.0000 C 0 0 0 0 0 0 2.5800 1.1100 0.0000 C 0 0 0 0 0 0 1.7200 0.6000 0.0000 C 0 0 0 0 0 0 -0.0400 1.7600 0.0000 O 0 0 0 0 0 0 -0.5500 -0.6200 0.0000 C 0 0 0 0 0 0 -1.4100 -1.1200 0.0000 C 0 0 0 0 0 0 -1.4100 -2.1000 0.0000 C 0 0 0 0 0 0 -0.5500 -2.6000 0.0000 C 0 0 0 0 0 0 0.3100 -2.1100 0.0000 C 0 0 0 0 0 0 1.2800 -1.2900 0.0000 N 0 0 0 0 0 0 1.9200 -0.5300 0.0000 C 0 0 0 0 0 0 1.6200 -2.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 21 1 0 1 22 1 0 2 3 1 0 3 4 1 0 3 10 1 0 3 16 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 22 23 1 0 22 24 1 0 M END > (4897) S896691 > (4897) C22H29NO > (4897) 323.478393554688 > (4897) > (4897) 62 > (4897) A > (4897) 4 > (4897) MyriaScreenII > (4897) http://myriascreen.com/ > (4897) C1(CC(c2ccccc2)(c2ccccc2)O)(CCCCC1)N(C)C > (4897) 2-[(dimethylamino)cyclohexyl]-1,1-diphenylethan-1-ol > (4897) 2 > (4897) 3 > (4897) 3 > (4897) -5.58297824859619 > (4897) 6.6011438369751 > (4897) 1 > (4897) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -0.6600 -1.8600 0.0000 C 0 0 0 0 0 0 -0.6600 -0.8100 0.0000 C 0 0 0 0 0 0 -1.5800 -0.2800 0.0000 C 0 0 0 0 0 0 -2.4800 -0.8100 0.0000 C 0 0 0 0 0 0 -2.4800 -1.8600 0.0000 C 0 0 0 0 0 0 -1.5800 -2.3800 0.0000 C 0 0 0 0 0 0 -1.1700 -2.8700 0.0000 C 0 0 0 0 0 0 -1.9800 -2.8700 0.0000 C 0 0 0 0 0 0 -3.3900 -0.2900 0.0000 O 0 0 0 0 0 0 0.2400 -0.2800 0.0000 N 0 0 0 0 0 0 0.2400 0.7600 0.0000 C 0 0 0 0 0 0 1.2900 0.7700 0.0000 C 0 0 0 0 0 0 1.2900 1.8100 0.0000 C 0 0 0 0 0 0 2.3400 1.8100 0.0000 O 0 0 0 0 0 0 2.3400 2.8700 0.0000 C 0 0 0 0 0 0 3.3900 2.8700 0.0000 C 0 0 0 0 0 0 0.5500 2.5600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 1 0 6 7 1 0 6 8 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 1 0 M END > (4898) S896896 > (4898) C13H21NO3 > (4898) 239.314682006836 > (4898) > (4898) 62 > (4898) B > (4898) 4 > (4898) MyriaScreenII > (4898) http://myriascreen.com/ > (4898) C1C(=CC(CC1(C)C)=O)NCCC(OCC)=O > (4898) ethyl 3-[(5,5-dimethyl-3-oxocyclohex-1-enyl)amino]propanoate > (4898) 4 > (4898) 4 > (4898) 5 > (4898) -3.53946280479431 > (4898) 1.70114970207214 > (4898) 3 > (4898) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.4900 1.6200 0.0000 O 0 0 0 0 0 0 -0.4900 0.7200 0.0000 C 0 0 0 0 0 0 0.2800 0.2900 0.0000 C 0 0 0 0 0 0 0.2800 -0.6000 0.0000 C 0 0 0 0 0 0 0.8000 -0.9100 0.0000 N 0 0 0 0 0 0 1.2600 -0.1100 0.0000 C 0 0 0 0 0 0 2.3400 -0.1100 0.0000 C 0 0 0 0 0 0 2.3400 -1.6200 0.0000 C 0 0 0 0 0 0 1.2300 -1.6200 0.0000 C 0 0 0 0 0 0 -0.4900 -1.0300 0.0000 C 0 0 0 0 0 0 -1.2300 -0.6000 0.0000 C 0 0 0 0 0 0 -1.2300 0.2900 0.0000 C 0 0 0 0 0 0 -2.3400 0.2900 0.0000 C 0 0 0 0 0 0 -2.3100 -1.4300 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 M END > (4899) S896942 > (4899) C12H19NO > (4899) 193.289001464844 > (4899) > (4899) 62 > (4899) C > (4899) 4 > (4899) MyriaScreenII > (4899) http://myriascreen.com/ > (4899) O=C1C=C(N2CCCC2)CC(C1)(C)C > (4899) 5,5-dimethyl-3-pyrrolidinylcyclohex-2-en-1-one > (4899) 2 > (4899) 4 > (4899) 0 > (4899) -3.71760153770447 > (4899) 2.54556035995483 > (4899) 1 > (4899) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 13 0 0 0 0 0 0 0 0999 V2000 -0.1400 -1.3700 0.0000 C 0 0 0 0 0 0 -0.1400 -0.3000 0.0000 C 0 0 0 0 0 0 -1.0600 0.2300 0.0000 C 0 0 0 0 0 0 -1.9900 -0.3000 0.0000 C 0 0 0 0 0 0 -1.9900 -1.3700 0.0000 C 0 0 0 0 0 0 -1.0600 -1.9000 0.0000 C 0 0 0 0 0 0 -0.6100 -2.3500 0.0000 C 0 0 0 0 0 0 -1.5200 -2.3600 0.0000 C 0 0 0 0 0 0 -2.9100 0.2200 0.0000 O 0 0 0 0 0 0 0.7800 0.2300 0.0000 N 0 0 0 0 0 0 0.7800 1.2900 0.0000 C 0 0 0 0 0 0 1.8400 1.2900 0.0000 C 0 0 0 0 0 0 1.8400 2.3600 0.0000 O 0 0 0 0 0 0 2.9100 -0.0200 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 1 0 6 7 1 0 6 8 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (4900) S897000 > (4900) C10H18ClNO2 > (4900) 219.711166381836 > (4900) > (4900) 62 > (4900) D > (4900) 4 > (4900) MyriaScreenII > (4900) http://myriascreen.com/ > (4900) C1C(=CC(CC1(C)C)=O)NCCO.Cl > (4900) 3-[(2-hydroxyethyl)amino]-5,5-dimethylcyclohex-2-en-1-one, chloride > (4900) 3 > (4900) 4 > (4900) 3 > (4900) -3.12511706352234 > (4900) 1.01440465450287 > (4900) 2 > (4900) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 0.0900 -0.5300 0.0000 C 0 0 0 0 0 0 0.1200 0.4700 0.0000 N 0 0 0 0 0 0 -0.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.6100 0.5200 0.0000 C 0 0 0 0 0 0 -1.6400 -0.4800 0.0000 C 0 0 0 0 0 0 -0.7900 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8200 -2.0000 0.0000 C 0 0 0 0 0 0 -0.7000 2.0000 0.0000 O 0 0 0 0 0 0 1.0800 0.7500 0.0000 C 0 0 0 0 0 0 1.6400 -0.0700 0.0000 C 0 0 0 0 0 0 1.0300 -0.8600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 11 2 0 2 3 1 0 2 9 1 0 3 4 1 0 3 8 2 0 4 5 1 0 5 6 1 0 6 7 1 0 9 10 1 0 10 11 1 0 M END > (4901) S897531 > (4901) C7H11N3O > (4901) 153.183959960938 > (4901) > (4901) 62 > (4901) E > (4901) 4 > (4901) MyriaScreenII > (4901) http://myriascreen.com/ > (4901) C1=2N(C(CCN1C)=O)CCN2 > (4901) 8-methyl-4,6,7,8-tetrahydro-2-imidazolino[1,2-a]pyrimidin-5-one > (4901) 4 > (4901) 4 > (4901) 0 > (4901) -2.36929631233215 > (4901) -1.08782291412354 > (4901) 1 > (4901) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 31 0 0 0 0 0 0 0 0999 V2000 -3.4700 -2.5200 0.0000 N 0 0 0 0 0 0 -2.6000 -2.0100 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7400 -0.5000 0.0000 N 0 0 0 0 0 0 -1.7400 0.5000 0.0000 C 0 0 0 0 0 0 -0.8800 1.0000 0.0000 N 0 0 0 0 0 0 -0.8800 2.0100 0.0000 C 0 0 0 0 0 0 -0.0200 2.5000 0.0000 C 0 0 0 0 0 0 -0.0200 3.5100 0.0000 C 0 0 0 0 0 0 0.8400 4.0100 0.0000 C 0 0 0 0 0 0 1.7100 3.5100 0.0000 C 0 0 0 0 0 0 1.7100 2.5100 0.0000 C 0 0 0 0 0 0 2.5800 2.0100 0.0000 N 0 0 0 0 0 0 2.5800 1.0200 0.0000 C 0 0 0 0 0 0 3.4600 0.5200 0.0000 N 0 0 0 0 0 0 3.4600 -0.4700 0.0000 C 0 0 0 0 0 0 4.3300 -0.9800 0.0000 C 0 0 0 0 0 0 4.3300 -1.9700 0.0000 N 0 0 0 0 0 0 3.4700 -2.4600 0.0000 C 0 0 0 0 0 0 3.4700 -3.4700 0.0000 C 0 0 0 0 0 0 4.3300 -3.9700 0.0000 O 0 0 0 0 0 0 5.2000 -3.4600 0.0000 C 0 0 0 0 0 0 5.2000 -2.4700 0.0000 C 0 0 0 0 0 0 1.7200 0.5100 0.0000 O 0 0 0 0 0 0 -2.6100 1.0100 0.0000 O 0 0 0 0 0 0 -4.3300 -2.0200 0.0000 C 0 0 0 0 0 0 -5.2000 -2.5200 0.0000 C 0 0 0 0 0 0 -5.2000 -3.5100 0.0000 O 0 0 0 0 0 0 -4.3300 -4.0100 0.0000 C 0 0 0 0 0 0 -3.4700 -3.5100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 26 1 0 1 30 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 25 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 24 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (4902) S900389 > (4902) C20H40N6O4 > (4902) 428.575653076172 > (4902) > (4902) 62 > (4902) F > (4902) 4 > (4902) MyriaScreenII > (4902) http://myriascreen.com/ > (4902) N1(CCNC(NCCCCCCNC(NCCN2CCOCC2)=O)=O)CCOCC1 > (4902) N-(2-morpholin-4-ylethyl)[(6-{[(2-morpholin-4-ylethyl)amino]carbonylamino}hexy l)amino]carboxamide > (4902) 10 > (4902) 4 > (4902) 11 > (4902) -3.60899662971497 > (4902) -0.516643226146698 > (4902) 4 > (4902) 4 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -0.3800 1.3400 0.0000 C 0 0 0 0 0 0 -1.2500 0.8400 0.0000 C 0 0 0 0 0 0 -1.5100 -0.1300 0.0000 N 0 0 0 0 0 0 -0.5500 -0.3800 0.0000 C 0 0 0 0 0 0 -0.8100 -1.3500 0.0000 C 0 0 0 0 0 0 0.1600 -1.6200 0.0000 O 0 0 0 0 0 0 -0.1000 -2.5800 0.0000 C 0 0 0 0 0 0 0.8700 -2.8400 0.0000 C 0 0 0 0 0 0 -1.6800 -1.8400 0.0000 O 0 0 0 0 0 0 -2.2100 1.1000 0.0000 O 0 0 0 0 0 0 -0.3800 2.3400 0.0000 C 0 0 0 0 0 0 0.4800 2.8400 0.0000 C 0 0 0 0 0 0 1.3500 2.3400 0.0000 C 0 0 0 0 0 0 1.3500 1.3400 0.0000 C 0 0 0 0 0 0 0.4800 0.8400 0.0000 C 0 0 0 0 0 0 2.2100 2.8400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 15 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 9 2 0 6 7 1 0 7 8 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (4903) S903337 > (4903) C11H12ClNO3 > (4903) 241.673919677734 > (4903) > (4903) 62 > (4903) G > (4903) 4 > (4903) MyriaScreenII > (4903) http://myriascreen.com/ > (4903) c1(C(NCC(OCC)=O)=O)ccc(cc1)Cl > (4903) ethyl 2-[(4-chlorophenyl)carbonylamino]acetate > (4903) 4 > (4903) 4 > (4903) 4 > (4903) -3.48926305770874 > (4903) 1.89664208889008 > (4903) 3 > (4903) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 0.4300 -3.0500 0.0000 N 0 0 0 0 0 0 1.2900 -2.5400 0.0000 C 0 0 0 0 0 0 1.5500 -1.5800 0.0000 N 0 0 0 0 0 0 0.5800 -1.3200 0.0000 C 0 0 0 0 0 0 0.8400 -0.3600 0.0000 C 0 0 0 0 0 0 -0.1300 -0.1000 0.0000 C 0 0 0 0 0 0 0.1300 0.8700 0.0000 C 0 0 0 0 0 0 -0.8400 1.1300 0.0000 C 0 0 0 0 0 0 -0.5800 2.0900 0.0000 C 0 0 0 0 0 0 -1.5400 2.3500 0.0000 C 0 0 0 0 0 0 -1.2900 3.3200 0.0000 C 0 0 0 0 0 0 -2.2500 3.5800 0.0000 C 0 0 0 0 0 0 -1.9900 4.5500 0.0000 C 0 0 0 0 0 0 2.2500 -2.8000 0.0000 S 0 0 0 0 0 0 -0.4500 -2.5400 0.0000 C 0 0 0 0 0 0 -1.3100 -3.0500 0.0000 C 0 0 0 0 0 0 -1.3100 -4.0400 0.0000 N 0 0 0 0 0 0 -0.4500 -4.5500 0.0000 C 0 0 0 0 0 0 0.4300 -4.0400 0.0000 C 0 0 0 0 0 0 -2.1800 -4.5500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 19 1 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 20 1 0 18 19 1 0 M END > (4904) S904872 > (4904) C16H33N3S > (4904) 299.524230957031 > (4904) > (4904) 62 > (4904) H > (4904) 4 > (4904) MyriaScreenII > (4904) http://myriascreen.com/ > (4904) N1(C(NCCCCCCCCCC)=S)CCN(CC1)C > (4904) (decylamino)(4-methylpiperazinyl)methane-1-thione > (4904) 3 > (4904) 4 > (4904) 9 > (4904) -4.84239387512207 > (4904) 4.56272745132446 > (4904) 0 > (4904) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.3700 -1.1500 0.0000 C 0 0 0 0 0 0 1.0000 -0.3700 0.0000 C 0 0 0 0 0 0 0.9000 0.6200 0.0000 N 0 0 0 0 0 0 -0.1000 0.5100 0.0000 C 0 0 0 0 0 0 -0.6800 1.3200 0.0000 C 0 0 0 0 0 0 -0.3700 2.2800 0.0000 C 0 0 0 0 0 0 -1.1800 2.8600 0.0000 C 0 0 0 0 0 0 -1.9900 2.2800 0.0000 C 0 0 0 0 0 0 -1.6800 1.3200 0.0000 O 0 0 0 0 0 0 1.9900 -0.2700 0.0000 O 0 0 0 0 0 0 -0.6200 -0.9900 0.0000 C 0 0 0 0 0 0 -1.2400 -1.7700 0.0000 C 0 0 0 0 0 0 -0.8800 -2.7000 0.0000 C 0 0 0 0 0 0 0.1000 -2.8600 0.0000 C 0 0 0 0 0 0 0.7300 -2.0900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 15 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (4905) S904937 > (4905) C12H17NO2 > (4905) 207.272521972656 > (4905) > (4905) 62 > (4905) A > (4905) 5 > (4905) MyriaScreenII > (4905) http://myriascreen.com/ > (4905) C1(C(NCc2ccco2)=O)CCCCC1 > (4905) cyclohexyl-N-(2-furylmethyl)carboxamide > (4905) 3 > (4905) 4 > (4905) 3 > (4905) -4.05911493301392 > (4905) 3.97431802749634 > (4905) 2 > (4905) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.7600 0.5400 0.0000 N 0 0 0 0 0 0 -0.2100 -0.2500 0.0000 C 0 0 0 0 0 0 0.7800 -0.4000 0.0000 C 0 0 0 0 0 0 0.9300 0.5800 0.0000 C 0 0 0 0 0 0 1.9200 0.4300 0.0000 O 0 0 0 0 0 0 2.0700 1.4200 0.0000 C 0 0 0 0 0 0 0.3400 1.3900 0.0000 O 0 0 0 0 0 0 -0.3700 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3600 -1.0900 0.0000 C 0 0 0 0 0 0 -1.9500 -0.2800 0.0000 O 0 0 0 0 0 0 -1.5100 -2.0800 0.0000 O 0 0 0 0 0 0 -0.4400 1.5000 0.0000 C 0 0 0 0 0 0 -1.2600 2.0800 0.0000 C 0 0 0 0 0 0 -2.0700 1.5000 0.0000 C 0 0 0 0 0 0 -1.7600 0.5400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 15 1 0 2 3 1 0 2 8 1 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 1 0 8 9 1 0 9 10 1 0 9 11 2 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (4906) S906727 > (4906) C10H13NO4 > (4906) 211.217559814453 > (4906) > (4906) 62 > (4906) B > (4906) 5 > (4906) MyriaScreenII > (4906) http://myriascreen.com/ > (4906) n1(C(CC(OC)=O)CC(O)=O)cccc1 > (4906) 4-(methoxycarbonyl)-3-pyrrolylbutanoic acid > (4906) 5 > (4906) 4 > (4906) 6 > (4906) -3.21629238128662 > (4906) 1.51440227031708 > (4906) 4 > (4906) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 1.3800 -0.7700 0.0000 C 0 0 0 0 0 0 1.8100 0.0700 0.0000 C 0 0 0 0 0 0 1.4500 1.0200 0.0000 O 0 0 0 0 0 0 0.4800 1.3300 0.0000 C 0 0 0 0 0 0 1.2300 0.2300 0.0000 C 0 0 0 0 0 0 -0.3600 0.7700 0.0000 C 0 0 0 0 0 0 -0.3600 -0.2400 0.0000 C 0 0 0 0 0 0 0.3900 -0.9300 0.0000 C 0 0 0 0 0 0 -1.3200 -0.5500 0.0000 O 0 0 0 0 0 0 -1.9100 0.2800 0.0000 C 0 0 0 0 0 0 -1.3200 1.0800 0.0000 O 0 0 0 0 0 0 -2.7000 -0.3600 0.0000 C 0 0 0 0 0 0 -2.7300 0.8800 0.0000 C 0 0 0 0 0 0 2.7300 0.0800 0.0000 O 0 0 0 0 0 0 1.6900 -1.3300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 M END > (4907) S906867 > (4907) C10H14O5 > (4907) 214.218154907227 > (4907) > (4907) 62 > (4907) C > (4907) 5 > (4907) MyriaScreenII > (4907) http://myriascreen.com/ > (4907) C1(C2(CC3C(C(C2)O1)OC(O3)(C)C)O)=O > (4907) 8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.0<2,6>]undecan-9-one > (4907) 5 > (4907) 4 > (4907) 1 > (4907) -2.67833995819092 > (4907) -0.326636850833893 > (4907) 5 > (4907) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.4500 -0.3600 0.0000 C 0 0 0 0 0 0 -0.4000 0.1600 0.0000 C 0 0 0 0 0 0 -1.2800 -0.3200 0.0000 C 0 0 0 0 0 0 -1.3000 -1.3300 0.0000 C 0 0 0 0 0 0 -0.4400 -1.8500 0.0000 N 0 0 0 0 0 0 0.4400 -1.3500 0.0000 C 0 0 0 0 0 0 1.3000 -1.8700 0.0000 C 0 0 0 0 0 0 2.1700 -1.3900 0.0000 C 0 0 0 0 0 0 2.1800 -0.3800 0.0000 C 0 0 0 0 0 0 1.3200 0.1300 0.0000 C 0 0 0 0 0 0 -2.1800 -1.8100 0.0000 O 0 0 0 0 0 0 -2.1400 0.1900 0.0000 C 0 0 0 0 0 0 -0.3800 1.1500 0.0000 C 0 0 0 0 0 0 -1.0700 1.8700 0.0000 O 0 0 0 0 0 0 0.3400 1.8500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 2 0 2 13 1 0 3 4 1 0 3 12 1 0 4 5 1 0 4 11 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 13 14 1 0 13 15 2 0 M END > (4908) S914770 > (4908) C11H9NO3 > (4908) 203.197402954102 > (4908) > (4908) 62 > (4908) D > (4908) 5 > (4908) MyriaScreenII > (4908) http://myriascreen.com/ > (4908) c12c(c(c([nH]c1cccc2)=O)C)C(O)=O > (4908) 3-methyl-2-oxohydroquinoline-4-carboxylic acid > (4908) 4 > (4908) 4 > (4908) 2 > (4908) -3.20445704460144 > (4908) 2.05044889450073 > (4908) 3 > (4908) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 4.9500 13.2600 0.0000 C 0 0 0 0 0 0 5.5100 12.5200 0.0000 C 0 0 0 0 0 0 5.1500 11.6300 0.0000 C 0 0 0 0 0 0 4.1900 11.5300 0.0000 C 0 0 0 0 0 0 3.6300 12.2600 0.0000 C 0 0 0 0 0 0 4.0000 13.1600 0.0000 C 0 0 0 0 0 0 3.8300 10.6300 0.0000 C 0 0 0 0 0 0 4.4000 9.8700 0.0000 C 0 0 0 0 0 0 5.3400 9.9900 0.0000 C 0 0 0 0 0 0 5.7200 10.8600 0.0000 C 0 0 0 0 0 0 3.9800 8.8900 0.0000 C 0 0 0 0 0 0 2.7400 8.7400 0.0000 C 0 0 0 0 0 0 2.2200 9.4200 0.0000 C 0 0 0 0 0 0 4.5200 8.1800 0.0000 C 0 0 0 0 0 0 4.1300 7.2700 0.0000 C 0 0 0 0 0 0 3.4500 6.5400 0.0000 C 0 0 0 0 0 0 3.2200 5.7200 0.0000 C 0 0 0 0 0 0 2.9400 4.7000 0.0000 C 0 0 0 0 0 0 2.2200 4.8900 0.0000 C 0 0 0 0 0 0 3.3100 4.0500 0.0000 C 0 0 0 0 0 0 5.9100 8.4800 0.0000 C 0 0 0 0 0 0 4.8800 9.2300 0.0000 C 0 0 0 0 0 0 6.4700 12.6200 0.0000 C 0 0 0 0 0 0 6.8300 13.5100 0.0000 C 0 0 0 0 0 0 6.2700 14.2500 0.0000 C 0 0 0 0 0 0 5.3200 14.1500 0.0000 C 0 0 0 0 0 0 7.0400 14.1900 0.0000 O 0 0 0 0 0 0 8.1300 15.0500 0.0000 C 0 0 0 0 0 0 6.4100 15.0300 0.0000 O 0 0 0 0 0 0 7.4900 15.9000 0.0000 C 0 0 0 0 0 0 5.9500 11.9400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 2 31 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 7 13 1 0 8 9 1 0 8 11 1 0 8 22 1 0 9 10 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 14 21 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 25 29 1 0 27 28 1 0 29 30 1 0 M END > (4909) S915009 > (4909) C29H52O2 > (4909) 432.730682373047 > (4909) > (4909) 62 > (4909) E > (4909) 5 > (4909) MyriaScreenII > (4909) http://myriascreen.com/ > (4909) C1C2C(C3(C(C1)CC(CC3)(OC)OC)C)CCC1(C2CCC1C(CCCC(C)C)C)C > (4909) 14-(1,5-dimethylhexyl)-5,5-dimethoxy-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11 ,15>]heptadecane > (4909) 2 > (4909) 3 > (4909) 7 > (4909) -7.72732543945313 > (4909) 11.506498336792 > (4909) 2 > (4909) 0 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.2600 0.2900 0.0000 C 0 0 0 0 0 0 -0.7400 0.2900 0.0000 N 0 0 0 0 0 0 -1.0500 1.2500 0.0000 C 0 0 0 0 0 0 -0.2400 1.8300 0.0000 N 0 0 0 0 0 0 0.5700 1.2500 0.0000 C 0 0 0 0 0 0 -1.3300 -0.5200 0.0000 C 0 0 0 0 0 0 -0.9200 -1.4300 0.0000 C 0 0 0 0 0 0 -1.8300 -1.8300 0.0000 O 0 0 0 0 0 0 0.8500 -0.5200 0.0000 N 0 0 0 0 0 0 0.7000 -1.5000 0.0000 O 0 0 0 0 0 0 1.8300 -0.6700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 2 6 1 0 3 4 2 0 4 5 1 0 6 7 1 0 7 8 1 0 9 10 2 0 9 11 1 0 M CHG 2 9 1 11 -1 M END > (4910) S915416 > (4910) C5H7N3O3 > (4910) 157.128997802734 > (4910) > (4910) 62 > (4910) F > (4910) 5 > (4910) MyriaScreenII > (4910) http://myriascreen.com/ > (4910) c1(n(cnc1)CCO)[N+](=O)[O-] > (4910) 2-(5-nitroimidazolyl)ethan-1-ol > (4910) 6 > (4910) 4 > (4910) 3 > (4910) -2.3458788394928 > (4910) -0.502092599868774 > (4910) 3 > (4910) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.5200 0.0000 0.0000 C 0 0 0 0 0 0 0.5200 0.0000 0.0000 C 0 0 0 0 0 0 0.6700 1.4000 0.0000 N 0 0 0 0 0 0 1.4000 1.9900 0.0000 O 0 0 0 0 0 0 0.0800 2.1300 0.0000 O 0 0 0 0 0 0 0.2300 -0.9000 0.0000 C 0 0 0 0 0 0 0.9900 -1.4500 0.0000 C 0 0 0 0 0 0 1.7500 -0.9000 0.0000 C 0 0 0 0 0 0 1.4600 0.0000 0.0000 C 0 0 0 0 0 0 -0.6700 -1.4000 0.0000 N 0 0 0 0 0 0 -1.3900 -1.9900 0.0000 O 0 0 0 0 0 0 -0.0800 -2.1300 0.0000 O 0 0 0 0 0 0 -0.2300 0.9000 0.0000 C 0 0 0 0 0 0 -0.9900 1.4500 0.0000 C 0 0 0 0 0 0 -1.7500 0.9000 0.0000 C 0 0 0 0 0 0 -1.4600 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 13 1 0 1 16 1 0 2 3 1 0 2 6 1 0 2 9 1 0 3 4 2 0 3 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 2 0 10 12 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M CHG 4 3 1 5 -1 10 1 12 -1 M END > (4911) S918164 > (4911) C10H16N2O4 > (4911) 228.248123168945 > (4911) > (4911) 62 > (4911) G > (4911) 5 > (4911) MyriaScreenII > (4911) http://myriascreen.com/ > (4911) C1(C2([N+](=O)[O-])CCCC2)([N+](=O)[O-])CCCC1 > (4911) 1-nitro-1-(nitrocyclopentyl)cyclopentane > (4911) 6 > (4911) 4 > (4911) 1 > (4911) -3.85510396957397 > (4911) 3.29697227478027 > (4911) 4 > (4911) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 1.1400 0.5400 0.0000 C 0 0 0 0 0 0 1.1700 -0.5800 0.0000 C 0 0 0 0 0 0 0.0700 -0.5600 0.0000 N 0 0 0 0 0 0 -0.5000 -1.3700 0.0000 O 0 0 0 0 0 0 -0.1400 -0.4200 0.0000 O 0 0 0 0 0 0 0.6800 -1.4400 0.0000 C 0 0 0 0 0 0 1.1800 -2.2900 0.0000 C 0 0 0 0 0 0 2.1700 -2.2800 0.0000 C 0 0 0 0 0 0 2.6600 -1.4200 0.0000 C 0 0 0 0 0 0 2.1600 -0.5700 0.0000 C 0 0 0 0 0 0 2.1300 0.5600 0.0000 N 0 0 0 0 0 0 2.6900 1.3600 0.0000 O 0 0 0 0 0 0 2.3300 0.4100 0.0000 O 0 0 0 0 0 0 1.6000 1.4200 0.0000 C 0 0 0 0 0 0 1.0800 2.2500 0.0000 C 0 0 0 0 0 0 0.0900 2.2100 0.0000 C 0 0 0 0 0 0 -0.3800 1.3500 0.0000 C 0 0 0 0 0 0 0.1500 0.5100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 14 1 0 1 18 1 0 2 3 1 0 2 6 1 0 2 10 1 0 3 4 2 0 3 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 2 0 11 13 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M CHG 4 3 1 5 -1 11 1 13 -1 M END > (4912) S918237 > (4912) C12H20N2O4 > (4912) 256.301879882813 > (4912) > (4912) 62 > (4912) H > (4912) 5 > (4912) MyriaScreenII > (4912) http://myriascreen.com/ > (4912) C1(C2([N+](=O)[O-])CCCCC2)([N+](=O)[O-])CCCCC1 > (4912) 1-nitro-1-(nitrocyclohexyl)cyclohexane > (4912) 6 > (4912) 4 > (4912) 1 > (4912) -4.31858062744141 > (4912) 4.29259777069092 > (4912) 4 > (4912) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.6500 0.1200 0.0000 C 0 0 0 0 0 0 0.4400 0.1300 0.0000 C 0 0 0 0 0 0 1.4200 -0.0800 0.0000 N 0 0 0 0 0 0 1.6300 0.9000 0.0000 O 0 0 0 0 0 0 1.9700 -0.9300 0.0000 O 0 0 0 0 0 0 0.7500 -0.7200 0.0000 C 0 0 0 0 0 0 0.7800 0.9600 0.0000 C 0 0 0 0 0 0 -0.3400 1.0900 0.0000 C 0 0 0 0 0 0 -1.1600 1.6700 0.0000 C 0 0 0 0 0 0 -1.9700 1.0900 0.0000 C 0 0 0 0 0 0 -1.6600 0.1200 0.0000 C 0 0 0 0 0 0 -0.6500 -0.8900 0.0000 N 0 0 0 0 0 0 -1.4300 -1.5200 0.0000 O 0 0 0 0 0 0 -0.0100 -1.6700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 6 1 0 2 7 1 0 3 4 2 0 3 5 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 2 0 12 14 1 0 M CHG 4 3 1 5 -1 12 1 14 -1 M END > (4913) S918512 > (4913) C8H14N2O4 > (4913) 202.210235595703 > (4913) > (4913) 62 > (4913) A > (4913) 6 > (4913) MyriaScreenII > (4913) http://myriascreen.com/ > (4913) C1(C([N+](=O)[O-])(C)C)(CCCC1)[N+](=O)[O-] > (4913) 1-(1-methyl-1-nitroethyl)-1-nitrocyclopentane > (4913) 6 > (4913) 4 > (4913) 1 > (4913) -3.49139904975891 > (4913) 2.51334834098816 > (4913) 4 > (4913) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 0.0100 -0.6800 0.0000 C 0 0 0 0 0 0 1.1600 -0.6800 0.0000 C 0 0 0 0 0 0 2.2000 -0.6700 0.0000 N 0 0 0 0 0 0 2.7400 -1.6200 0.0000 O 0 0 0 0 0 0 2.9400 0.0700 0.0000 O 0 0 0 0 0 0 1.1600 0.0600 0.0000 C 0 0 0 0 0 0 1.1600 -1.3100 0.0000 C 0 0 0 0 0 0 -0.9000 -0.1600 0.0000 C 0 0 0 0 0 0 -1.8000 -0.6800 0.0000 C 0 0 0 0 0 0 -1.8000 -1.7300 0.0000 C 0 0 0 0 0 0 -0.9000 -2.2500 0.0000 C 0 0 0 0 0 0 0.0100 -1.7300 0.0000 C 0 0 0 0 0 0 0.0100 0.2500 0.0000 N 0 0 0 0 0 0 -0.8400 0.8500 0.0000 O 0 0 0 0 0 0 0.6100 1.1100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 6 1 0 2 7 1 0 3 4 2 0 3 5 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 2 0 13 15 1 0 M CHG 4 3 1 5 -1 13 1 15 -1 M END > (4914) S918911 > (4914) C9H16N2O4 > (4914) 216.237121582031 > (4914) > (4914) 62 > (4914) B > (4914) 6 > (4914) MyriaScreenII > (4914) http://myriascreen.com/ > (4914) C1(C([N+](=O)[O-])(C)C)(CCCCC1)[N+](=O)[O-] > (4914) 1-(1-methyl-1-nitroethyl)-1-nitrocyclohexane > (4914) 6 > (4914) 4 > (4914) 1 > (4914) -3.722989320755 > (4914) 3.01101279258728 > (4914) 4 > (4914) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 21 0 0 0 0 0 0 0 0999 V2000 0.0600 -0.5000 0.0000 C 0 0 0 0 0 0 0.0700 0.4900 0.0000 C 0 0 0 0 0 0 0.9300 0.9600 0.0000 N 0 0 0 0 0 0 1.7800 0.4600 0.0000 C 0 0 0 0 0 0 1.7700 -0.5300 0.0000 C 0 0 0 0 0 0 0.9100 -1.0100 0.0000 N 0 0 0 0 0 0 2.6300 -1.0300 0.0000 C 0 0 0 0 0 0 3.4800 -0.5500 0.0000 C 0 0 0 0 0 0 3.5000 0.4300 0.0000 C 0 0 0 0 0 0 2.6500 0.9400 0.0000 C 0 0 0 0 0 0 -0.7700 0.9900 0.0000 N 0 0 0 0 0 0 -1.6400 0.5200 0.0000 C 0 0 0 0 0 0 -1.6600 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8100 -0.9800 0.0000 N 0 0 0 0 0 0 -2.6600 -0.9400 0.0000 C 0 0 0 0 0 0 -3.5000 -0.4300 0.0000 C 0 0 0 0 0 0 -3.4800 0.5500 0.0000 C 0 0 0 0 0 0 -2.6200 1.0300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 14 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (4915) S920371 > (4915) C14H10N4 > (4915) 234.260360717773 > (4915) > (4915) 62 > (4915) C > (4915) 6 > (4915) MyriaScreenII > (4915) http://myriascreen.com/ > (4915) c12c(nc3c(n1)cccc3)[nH]c1c([nH]2)cccc1 > (4915) 5,12-dihydroquinoxalino[2,3-b]quinoxaline > (4915) 4 > (4915) 4 > (4915) 0 > (4915) -3.29142475128174 > (4915) 1.00325512886047 > (4915) 0 > (4915) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 6.7900 15.1900 0.0000 N 0 0 0 0 0 0 6.4300 14.4000 0.0000 C 0 0 0 0 0 0 5.4900 14.2900 0.0000 C 0 0 0 0 0 0 5.1000 13.4400 0.0000 C 0 0 0 0 0 0 5.6600 12.6700 0.0000 C 0 0 0 0 0 0 5.2800 11.7800 0.0000 C 0 0 0 0 0 0 4.3200 11.7000 0.0000 C 0 0 0 0 0 0 3.7600 12.4800 0.0000 C 0 0 0 0 0 0 4.1600 13.3300 0.0000 C 0 0 0 0 0 0 3.9400 10.8200 0.0000 C 0 0 0 0 0 0 4.4800 10.0700 0.0000 C 0 0 0 0 0 0 5.4400 10.1600 0.0000 C 0 0 0 0 0 0 5.8200 11.0400 0.0000 C 0 0 0 0 0 0 4.0400 9.1100 0.0000 C 0 0 0 0 0 0 2.8400 8.9700 0.0000 C 0 0 0 0 0 0 2.3400 9.6700 0.0000 C 0 0 0 0 0 0 4.5600 8.3900 0.0000 C 0 0 0 0 0 0 4.1600 7.4900 0.0000 C 0 0 0 0 0 0 3.4800 6.7500 0.0000 C 0 0 0 0 0 0 3.2800 5.9200 0.0000 C 0 0 0 0 0 0 3.0400 4.9200 0.0000 C 0 0 0 0 0 0 2.3100 5.0800 0.0000 C 0 0 0 0 0 0 3.4600 4.2800 0.0000 C 0 0 0 0 0 0 5.9800 8.6800 0.0000 C 0 0 0 0 0 0 4.9500 9.4300 0.0000 C 0 0 0 0 0 0 6.6100 12.7500 0.0000 C 0 0 0 0 0 0 6.9900 13.6300 0.0000 C 0 0 0 0 0 0 6.1200 12.0300 0.0000 C 0 0 0 0 0 0 7.3500 15.6000 0.0000 C 0 0 0 0 0 0 7.2500 16.8200 0.0000 C 0 0 0 0 0 0 5.7400 16.6900 0.0000 C 0 0 0 0 0 0 5.8300 15.6100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 29 1 0 1 32 1 0 2 3 1 0 2 27 2 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 26 1 0 5 28 1 0 6 7 1 0 6 13 1 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 14 1 0 11 25 1 0 12 13 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 24 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 26 27 1 0 29 30 1 0 30 31 1 0 31 32 1 0 M END > (4916) S920924 > (4916) C31H53N > (4916) 439.7685546875 > (4916) > (4916) 62 > (4916) D > (4916) 6 > (4916) MyriaScreenII > (4916) http://myriascreen.com/ > (4916) N1(C=2CC3C(C4C(CC3)C3C(CC4)(C(CC3)C(CCCC(C)C)C)C)(CC2)C)CCCC1 > (4916) [14-(1,5-dimethylhexyl)-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec -4-en-5-yl]pyrrolidine > (4916) 1 > (4916) 3 > (4916) 5 > (4916) -8.35845184326172 > (4916) 13.2816133499146 > (4916) 0 > (4916) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -1.1800 -1.1800 0.0000 O 0 0 0 0 0 0 -0.5400 -0.8100 0.0000 C 0 0 0 0 0 0 0.4000 -1.3500 0.0000 O 0 0 0 0 0 0 1.3100 -0.8100 0.0000 C 0 0 0 0 0 0 1.9900 -1.2100 0.0000 O 0 0 0 0 0 0 1.3100 0.0000 0.0000 C 0 0 0 0 0 0 1.8200 0.5100 0.0000 C 0 0 0 0 0 0 1.8200 1.3500 0.0000 O 0 0 0 0 0 0 2.8000 0.5100 0.0000 C 0 0 0 0 0 0 -0.5400 0.0000 0.0000 C 0 0 0 0 0 0 -1.0100 0.5100 0.0000 C 0 0 0 0 0 0 -1.8500 0.5600 0.0000 O 0 0 0 0 0 0 -0.8900 2.2900 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 10 1 0 7 8 2 0 7 9 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > (4917) S927171 > (4917) C8H8O5 > (4917) 184.148513793945 > (4917) > (4917) 62 > (4917) E > (4917) 6 > (4917) MyriaScreenII > (4917) http://myriascreen.com/ > (4917) O=C1OC(=O)C(C(=O)C)C1C(=O)C > (4917) 3,4-diacetyl-2,5-dioxo-3,4-dihydrofuran > (4917) 5 > (4917) 4 > (4917) 2 > (4917) -2.07010698318481 > (4917) -2.1180112361908 > (4917) 5 > (4917) 0 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 1.3300 -1.1800 0.0000 N 0 0 0 0 0 0 0.5100 -0.7300 0.0000 C 0 0 0 0 0 0 0.5100 0.2600 0.0000 C 0 0 0 0 0 0 1.3300 0.7300 0.0000 C 0 0 0 0 0 0 2.1500 0.2600 0.0000 N 0 0 0 0 0 0 2.1500 -0.7300 0.0000 C 0 0 0 0 0 0 1.3300 1.3100 0.0000 O 0 0 0 0 0 0 -0.2700 0.7000 0.0000 N 0 0 0 0 0 0 -0.7200 -1.3100 0.0000 N 0 0 0 0 0 0 -2.1500 -1.3100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 2 0 9 10 1 0 M END > (4918) S927368 > (4918) C5H8N4O > (4918) 140.144882202148 > (4918) > (4918) 62 > (4918) F > (4918) 6 > (4918) MyriaScreenII > (4918) http://myriascreen.com/ > (4918) n1c(c(c(nc1)O)N)NC > (4918) 5-amino-6-(methylamino)pyrimidin-4-ol > (4918) 5 > (4918) 4 > (4918) 1 > (4918) -1.91821897029877 > (4918) -1.15330362319946 > (4918) 1 > (4918) 4 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.8400 1.1300 0.0000 O 0 0 0 0 0 0 -2.0100 0.6400 0.0000 C 0 0 0 0 0 0 -1.0700 1.1700 0.0000 N 0 0 0 0 0 0 -0.1300 0.6400 0.0000 C 0 0 0 0 0 0 -0.1300 -0.4100 0.0000 C 0 0 0 0 0 0 -1.0700 -0.9400 0.0000 N 0 0 0 0 0 0 -2.0100 -0.4100 0.0000 C 0 0 0 0 0 0 0.8100 -0.9400 0.0000 N 0 0 0 0 0 0 1.7100 -0.4100 0.0000 C 0 0 0 0 0 0 1.7100 0.6400 0.0000 N 0 0 0 0 0 0 0.8100 1.1700 0.0000 C 0 0 0 0 0 0 0.8100 1.8400 0.0000 O 0 0 0 0 0 0 2.8400 1.2800 0.0000 C 0 0 0 0 0 0 2.5400 -0.8600 0.0000 O 0 0 0 0 0 0 0.8100 -1.8400 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 1 0 9 14 2 0 10 11 1 0 10 13 1 0 11 12 2 0 M END > (4919) S927902 > (4919) C8H8N4O3 > (4919) 208.176681518555 > (4919) > (4919) 62 > (4919) G > (4919) 6 > (4919) MyriaScreenII > (4919) http://myriascreen.com/ > (4919) O=c1[nH]c2c(nc1)n(c(n(c2=O)C)=O)C > (4919) 1,3-dimethyl-1,3,5-trihydropteridine-2,4,6-trione > (4919) 7 > (4919) 4 > (4919) 0 > (4919) -2.26479697227478 > (4919) -1.70645833015442 > (4919) 3 > (4919) 1 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 -0.5300 -1.3600 0.0000 N 0 0 0 0 0 0 -1.4500 -0.8800 0.0000 C 0 0 0 0 0 0 -1.4500 0.1800 0.0000 C 0 0 0 0 0 0 -0.5300 0.7300 0.0000 C 0 0 0 0 0 0 0.3500 0.1800 0.0000 N 0 0 0 0 0 0 0.3500 -0.8800 0.0000 C 0 0 0 0 0 0 1.0800 -1.2800 0.0000 S 0 0 0 0 0 0 1.4500 0.8100 0.0000 C 0 0 0 0 0 0 -0.5300 1.3600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 1 0 6 7 2 0 M END > (4920) S928356 > (4920) C5H7N3S > (4920) 141.196792602539 > (4920) > (4920) 62 > (4920) H > (4920) 6 > (4920) MyriaScreenII > (4920) http://myriascreen.com/ > (4920) n1ccc(n(c1=S)C)N > (4920) 4-amino-3-methyl-3-hydropyrimidine-2-thione > (4920) 3 > (4920) 4 > (4920) 0 > (4920) -2.51439762115479 > (4920) 2.44026836007833E-02 > (4920) 0 > (4920) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.1900 0.7100 0.0000 C 0 0 0 0 0 0 -1.2600 1.6900 0.0000 C 0 0 0 0 0 0 -0.3300 2.0500 0.0000 C 0 0 0 0 0 0 0.3100 1.3100 0.0000 N 0 0 0 0 0 0 -0.2100 0.4400 0.0000 C 0 0 0 0 0 0 0.0600 -0.5100 0.0000 C 0 0 0 0 0 0 0.7700 -1.2400 0.0000 O 0 0 0 0 0 0 0.2900 -2.1100 0.0000 C 0 0 0 0 0 0 -0.6900 -1.9500 0.0000 C 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 0.7700 -3.0300 0.0000 C 0 0 0 0 0 0 1.3300 1.3700 0.0000 C 0 0 0 0 0 0 1.9000 0.5400 0.0000 C 0 0 0 0 0 0 2.9000 0.6100 0.0000 C 0 0 0 0 0 0 3.4600 -0.2000 0.0000 N 0 0 0 0 0 0 3.0000 -1.0600 0.0000 C 0 0 0 0 0 0 4.4700 -0.1300 0.0000 C 0 0 0 0 0 0 -0.0600 3.0300 0.0000 O 0 0 0 0 0 0 -2.1200 2.2400 0.0000 O 0 0 0 0 0 0 -1.9600 0.0600 0.0000 C 0 0 0 0 0 0 -2.8900 0.4000 0.0000 C 0 0 0 0 0 0 -3.7500 -0.0600 0.0000 S 0 0 0 0 0 0 -4.4700 0.6600 0.0000 C 0 0 0 0 0 0 -4.0100 1.5200 0.0000 C 0 0 0 0 0 0 -3.0600 1.3700 0.0000 C 0 0 0 0 0 0 -1.7900 -0.9400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 18 2 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 20 21 1 0 20 26 2 0 21 22 1 0 21 25 2 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (4921) ST096515 > (4921) C19H22N2O4S > (4921) 374.460754394531 > (4921) > (4921) 62 > (4921) A > (4921) 7 > (4921) MyriaScreenII > (4921) http://myriascreen.com/ > (4921) C1(=C(C(=O)N(C1c1oc(C)cc1)CCCN(C)C)O)C(c1sccc1)=O > (4921) 1-[3-(dimethylamino)propyl]-3-hydroxy-5-(5-methyl(2-furyl))-4-(2-thienylcarbon yl)-3-pyrrolin-2-one > (4921) 6 > (4921) 4 > (4921) 7 > (4921) -4.44869041442871 > (4921) 2.59109258651733 > (4921) 4 > (4921) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.0900 -0.2000 0.0000 C 0 0 0 0 0 0 0.6900 0.6100 0.0000 C 0 0 0 0 0 0 0.3000 1.5100 0.0000 N 0 0 0 0 0 0 -0.6900 1.6400 0.0000 C 0 0 0 0 0 0 -1.2900 0.8700 0.0000 N 0 0 0 0 0 0 -0.8900 -0.0600 0.0000 C 0 0 0 0 0 0 -1.4800 -0.8600 0.0000 C 0 0 0 0 0 0 -1.0800 -1.7600 0.0000 C 0 0 0 0 0 0 -1.6500 -2.5700 0.0000 C 0 0 0 0 0 0 -2.6600 -2.4500 0.0000 C 0 0 0 0 0 0 -3.0700 -1.5500 0.0000 C 0 0 0 0 0 0 -2.4600 -0.7400 0.0000 C 0 0 0 0 0 0 -1.1000 2.5800 0.0000 O 0 0 0 0 0 0 1.7000 0.4800 0.0000 C 0 0 0 0 0 0 0.4700 -1.1200 0.0000 C 0 0 0 0 0 0 -0.1100 -1.9300 0.0000 O 0 0 0 0 0 0 1.4900 -1.2800 0.0000 O 0 0 0 0 0 0 1.8300 -2.2200 0.0000 C 0 0 0 0 0 0 2.8000 -2.3900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 M END > (4922) ST096518 > (4922) C14H20N2O3 > (4922) 264.324493408203 > (4922) > (4922) 62 > (4922) B > (4922) 7 > (4922) MyriaScreenII > (4922) http://myriascreen.com/ > (4922) C1(=C(NC(NC1C1CC=CCC1)=O)C)C(=O)OCC > (4922) ethyl 6-cyclohex-3-enyl-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate > (4922) 5 > (4922) 4 > (4922) 4 > (4922) -4.11398267745972 > (4922) 3.60924410820007 > (4922) 3 > (4922) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 2.6200 0.6600 0.0000 C 0 0 0 0 0 0 3.3200 -0.0600 0.0000 N 0 0 0 0 0 0 2.8400 -0.9500 0.0000 C 0 0 0 0 0 0 1.8900 -0.7900 0.0000 O 0 0 0 0 0 0 1.7100 0.2000 0.0000 C 0 0 0 0 0 0 0.8100 0.6300 0.0000 N 0 0 0 0 0 0 -0.0500 0.0900 0.0000 C 0 0 0 0 0 0 -0.9300 0.5300 0.0000 C 0 0 0 0 0 0 -1.7700 -0.0300 0.0000 C 0 0 0 0 0 0 -2.6900 0.3700 0.0000 N 0 0 0 0 0 0 -2.9600 1.3600 0.0000 C 0 0 0 0 0 0 -3.9500 1.3600 0.0000 N 0 0 0 0 0 0 -4.2900 0.4400 0.0000 C 0 0 0 0 0 0 -3.4900 -0.1600 0.0000 C 0 0 0 0 0 0 3.2900 -1.8600 0.0000 C 0 0 0 0 0 0 4.2900 -1.9500 0.0000 C 0 0 0 0 0 0 2.7200 -2.6700 0.0000 C 0 0 0 0 0 0 2.7700 1.6500 0.0000 C 0 0 0 0 0 0 2.9400 2.6700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 18 1 0 2 3 2 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 15 17 1 0 18 19 3 0 M END > (4923) ST096519 > (4923) C13H17N5O > (4923) 259.311065673828 > (4923) > (4923) 62 > (4923) C > (4923) 7 > (4923) MyriaScreenII > (4923) http://myriascreen.com/ > (4923) c1(nc(C(C)C)oc1NCCCn1cncc1)C#N > (4923) 5-[(3-imidazolylpropyl)amino]-2-(methylethyl)-1,3-oxazole-4-carbonitrile > (4923) 6 > (4923) 4 > (4923) 5 > (4923) -3.50618076324463 > (4923) 1.2877539396286 > (4923) 1 > (4923) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.4200 -1.3100 0.0000 C 0 0 0 0 0 0 0.1700 -2.1000 0.0000 C 0 0 0 0 0 0 -0.4200 -2.9200 0.0000 S 0 0 0 0 0 0 -1.3600 -2.6200 0.0000 C 0 0 0 0 0 0 -1.3800 -1.6200 0.0000 C 0 0 0 0 0 0 -2.2400 -1.1200 0.0000 C 0 0 0 0 0 0 -3.0900 -1.6200 0.0000 C 0 0 0 0 0 0 -3.0900 -2.6200 0.0000 C 0 0 0 0 0 0 -2.2400 -3.1200 0.0000 C 0 0 0 0 0 0 1.1700 -2.1000 0.0000 N 0 0 0 0 0 0 -0.1100 -0.3500 0.0000 C 0 0 0 0 0 0 0.8600 -0.1400 0.0000 N 0 0 0 0 0 0 1.1600 0.8100 0.0000 C 0 0 0 0 0 0 2.1100 1.1300 0.0000 C 0 0 0 0 0 0 2.1000 2.1300 0.0000 S 0 0 0 0 0 0 3.0900 1.9900 0.0000 O 0 0 0 0 0 0 2.2600 3.1200 0.0000 O 0 0 0 0 0 0 1.1500 2.4300 0.0000 C 0 0 0 0 0 0 0.5600 1.6200 0.0000 C 0 0 0 0 0 0 -0.8000 0.3900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 1 0 M END > (4924) ST096520 > (4924) C13H18N2O3S2 > (4924) 314.429595947266 > (4924) > (4924) 62 > (4924) D > (4924) 7 > (4924) MyriaScreenII > (4924) http://myriascreen.com/ > (4924) c1(c(sc2c1CCCC2)N)C(NC1CS(=O)(=O)CC1)=O > (4924) (2-amino(4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl))-N-(1,1-dioxothiolan-3-yl)ca rboxamide > (4924) 5 > (4924) 4 > (4924) 2 > (4924) -3.3852915763855 > (4924) 0.676563560962677 > (4924) 3 > (4924) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.1400 -1.4400 0.0000 C 0 0 0 0 0 0 0.7400 -0.6400 0.0000 C 0 0 0 0 0 0 1.7100 -0.9400 0.0000 C 0 0 0 0 0 0 1.6600 -1.9400 0.0000 C 0 0 0 0 0 0 0.7100 -2.2500 0.0000 S 0 0 0 0 0 0 2.5800 -2.2900 0.0000 C 0 0 0 0 0 0 3.2100 -1.5100 0.0000 C 0 0 0 0 0 0 2.6700 -0.6800 0.0000 C 0 0 0 0 0 0 0.4400 0.3200 0.0000 C 0 0 0 0 0 0 1.1100 1.0600 0.0000 N 0 0 0 0 0 0 2.0900 0.8500 0.0000 C 0 0 0 0 0 0 2.7600 1.5800 0.0000 C 0 0 0 0 0 0 3.7600 1.4800 0.0000 O 0 0 0 0 0 0 4.1700 2.3900 0.0000 C 0 0 0 0 0 0 3.4300 3.0600 0.0000 C 0 0 0 0 0 0 2.5600 2.5600 0.0000 C 0 0 0 0 0 0 -0.5400 0.5300 0.0000 O 0 0 0 0 0 0 -0.8600 -1.4200 0.0000 N 0 0 0 0 0 0 -1.6100 -2.0800 0.0000 C 0 0 0 0 0 0 -2.5600 -1.7700 0.0000 C 0 0 0 0 0 0 -3.3700 -2.3500 0.0000 S 0 0 0 0 0 0 -4.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -3.8600 -0.8000 0.0000 C 0 0 0 0 0 0 -2.8600 -0.8000 0.0000 C 0 0 0 0 0 0 -1.4100 -3.0600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 17 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 1 0 19 20 1 0 19 25 2 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (4925) ST096522 > (4925) C18H20N2O3S2 > (4925) 376.50048828125 > (4925) > (4925) 62 > (4925) E > (4925) 7 > (4925) MyriaScreenII > (4925) http://myriascreen.com/ > (4925) c1(c(c2CCCc2s1)C(NCC1OCCC1)=O)NC(c1sccc1)=O > (4925) N-{3-[N-(oxolan-2-ylmethyl)carbamoyl](4,5,6-trihydrocyclopenta[1,2-d]thiophen- 2-yl)}-2-thienylcarboxamide > (4925) 5 > (4925) 4 > (4925) 4 > (4925) -4.52964639663696 > (4925) 3.30439567565918 > (4925) 3 > (4925) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 1.1900 0.2700 0.0000 C 0 0 0 0 0 0 2.1700 0.3100 0.0000 N 0 0 0 0 0 0 2.5300 -0.6400 0.0000 C 0 0 0 0 0 0 1.7400 -1.2500 0.0000 O 0 0 0 0 0 0 0.9100 -0.6800 0.0000 C 0 0 0 0 0 0 -0.0400 -1.0200 0.0000 N 0 0 0 0 0 0 -0.7900 -0.3800 0.0000 C 0 0 0 0 0 0 -1.7400 -0.7100 0.0000 C 0 0 0 0 0 0 -2.5100 -0.0600 0.0000 C 0 0 0 0 0 0 -3.4400 -0.3900 0.0000 N 0 0 0 0 0 0 -4.2700 0.1700 0.0000 C 0 0 0 0 0 0 -5.0800 -0.4600 0.0000 N 0 0 0 0 0 0 -4.7400 -1.3900 0.0000 C 0 0 0 0 0 0 -3.7400 -1.3600 0.0000 C 0 0 0 0 0 0 3.4800 -0.9100 0.0000 C 0 0 0 0 0 0 3.8200 -1.8600 0.0000 S 0 0 0 0 0 0 4.8100 -1.8100 0.0000 C 0 0 0 0 0 0 5.0800 -0.8300 0.0000 C 0 0 0 0 0 0 4.2600 -0.3000 0.0000 C 0 0 0 0 0 0 0.5800 1.0700 0.0000 C 0 0 0 0 0 0 -0.0400 1.8600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 20 1 0 2 3 2 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 3 0 M END > (4926) ST096532 > (4926) C14H13N5OS > (4926) 299.356323242188 > (4926) > (4926) 62 > (4926) F > (4926) 7 > (4926) MyriaScreenII > (4926) http://myriascreen.com/ > (4926) c1(nc(c2sccc2)oc1NCCCn1cncc1)C#N > (4926) 5-[(3-imidazolylpropyl)amino]-2-(2-thienyl)-1,3-oxazole-4-carbonitrile > (4926) 6 > (4926) 4 > (4926) 5 > (4926) -3.72668290138245 > (4926) 1.55417084693909 > (4926) 1 > (4926) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 1.5600 0.3000 0.0000 C 0 0 0 0 0 0 2.5500 0.3400 0.0000 N 0 0 0 0 0 0 2.9100 -0.6200 0.0000 C 0 0 0 0 0 0 2.1100 -1.2300 0.0000 O 0 0 0 0 0 0 1.2800 -0.6600 0.0000 C 0 0 0 0 0 0 0.3300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4400 -0.3500 0.0000 C 0 0 0 0 0 0 -1.3800 -0.6900 0.0000 C 0 0 0 0 0 0 -2.1400 -0.0400 0.0000 C 0 0 0 0 0 0 -3.1000 -0.3800 0.0000 N 0 0 0 0 0 0 -3.9300 0.1900 0.0000 C 0 0 0 0 0 0 -4.7300 -0.4400 0.0000 N 0 0 0 0 0 0 -4.3900 -1.3700 0.0000 C 0 0 0 0 0 0 -3.3800 -1.3400 0.0000 C 0 0 0 0 0 0 3.8600 -0.8900 0.0000 C 0 0 0 0 0 0 4.0400 -1.8800 0.0000 C 0 0 0 0 0 0 4.5600 -0.2100 0.0000 C 0 0 0 0 0 0 4.7300 -1.2500 0.0000 C 0 0 0 0 0 0 0.9400 1.0900 0.0000 C 0 0 0 0 0 0 0.3200 1.8800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 19 1 0 2 3 2 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 15 17 1 0 15 18 1 0 19 20 3 0 M END > (4927) ST096533 > (4927) C14H19N5O > (4927) 273.337951660156 > (4927) > (4927) 62 > (4927) G > (4927) 7 > (4927) MyriaScreenII > (4927) http://myriascreen.com/ > (4927) c1(nc(C(C)(C)C)oc1NCCCn1cncc1)C#N > (4927) 2-(tert-butyl)-5-[(3-imidazolylpropyl)amino]-1,3-oxazole-4-carbonitrile > (4927) 6 > (4927) 4 > (4927) 4 > (4927) -3.73685312271118 > (4927) 1.78450119495392 > (4927) 1 > (4927) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.0600 0.3400 0.0000 C 0 0 0 0 0 0 0.9200 0.3100 0.0000 N 0 0 0 0 0 0 1.2100 -0.6600 0.0000 C 0 0 0 0 0 0 0.3800 -1.2200 0.0000 O 0 0 0 0 0 0 -0.4000 -0.6000 0.0000 C 0 0 0 0 0 0 -1.3600 -0.8700 0.0000 N 0 0 0 0 0 0 -2.0800 -0.1800 0.0000 C 0 0 0 0 0 0 -3.0400 -0.4500 0.0000 C 0 0 0 0 0 0 -3.7600 0.2400 0.0000 C 0 0 0 0 0 0 -3.2900 -1.4200 0.0000 C 0 0 0 0 0 0 2.1500 -1.0000 0.0000 C 0 0 0 0 0 0 2.4300 -1.9700 0.0000 O 0 0 0 0 0 0 3.4300 -1.9900 0.0000 C 0 0 0 0 0 0 3.7600 -1.0300 0.0000 C 0 0 0 0 0 0 2.9700 -0.4400 0.0000 C 0 0 0 0 0 0 -0.6200 1.1600 0.0000 C 0 0 0 0 0 0 -1.1900 1.9900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 16 1 0 2 3 2 0 3 4 1 0 3 11 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 3 0 M END > (4928) ST096536 > (4928) C12H13N3O2 > (4928) 231.254241943359 > (4928) > (4928) 62 > (4928) H > (4928) 7 > (4928) MyriaScreenII > (4928) http://myriascreen.com/ > (4928) c1(nc(c2occc2)oc1NCC(C)C)C#N > (4928) 2-(2-furyl)-5-[(2-methylpropyl)amino]-1,3-oxazole-4-carbonitrile > (4928) 5 > (4928) 4 > (4928) 3 > (4928) -3.43748784065247 > (4928) 1.75626277923584 > (4928) 2 > (4928) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -0.1000 1.4900 0.0000 C 0 0 0 0 0 0 0.8800 1.4700 0.0000 N 0 0 0 0 0 0 1.1700 0.4900 0.0000 C 0 0 0 0 0 0 0.3500 -0.0600 0.0000 O 0 0 0 0 0 0 -0.4400 0.5500 0.0000 C 0 0 0 0 0 0 -1.4100 0.2800 0.0000 N 0 0 0 0 0 0 -1.6500 -0.6900 0.0000 C 0 0 0 0 0 0 -2.6200 -0.9600 0.0000 C 0 0 0 0 0 0 -3.3500 -0.2700 0.0000 C 0 0 0 0 0 0 -4.3100 -0.5400 0.0000 N 0 0 0 0 0 0 -5.0300 0.1600 0.0000 C 0 0 0 0 0 0 -6.0000 -0.1100 0.0000 C 0 0 0 0 0 0 -6.2300 -1.0900 0.0000 O 0 0 0 0 0 0 -5.5300 -1.7800 0.0000 C 0 0 0 0 0 0 -4.5600 -1.5100 0.0000 C 0 0 0 0 0 0 2.1100 0.1600 0.0000 C 0 0 0 0 0 0 2.2900 -0.8300 0.0000 C 0 0 0 0 0 0 3.2300 -1.1600 0.0000 C 0 0 0 0 0 0 3.9900 -0.5100 0.0000 C 0 0 0 0 0 0 3.8000 0.4700 0.0000 C 0 0 0 0 0 0 2.8600 0.8100 0.0000 C 0 0 0 0 0 0 4.9300 -0.8400 0.0000 C 0 0 0 0 0 0 5.1200 -1.8200 0.0000 C 0 0 0 0 0 0 6.0600 -2.1500 0.0000 C 0 0 0 0 0 0 6.2300 -3.1400 0.0000 C 0 0 0 0 0 0 -0.6700 2.3100 0.0000 C 0 0 0 0 0 0 -1.2300 3.1400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 26 1 0 2 3 2 0 3 4 1 0 3 16 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 22 1 0 20 21 1 0 22 23 1 0 23 24 1 0 24 25 1 0 26 27 3 0 M END > (4929) ST096540 > (4929) C21H34N4O2 > (4929) 374.526733398438 > (4929) > (4929) 62 > (4929) A > (4929) 8 > (4929) MyriaScreenII > (4929) http://myriascreen.com/ > (4929) c1(nc(C2CCC(CC2)CCCC)oc1NCCCN1CCOCC1)C#N > (4929) 2-(4-butylcyclohexyl)-5-[(3-morpholin-4-ylpropyl)amino]-1,3-oxazole-4-carbonit rile > (4929) 6 > (4929) 4 > (4929) 7 > (4929) -4.89694929122925 > (4929) 3.80677914619446 > (4929) 2 > (4929) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.2500 1.4900 0.0000 C 0 0 0 0 0 0 0.7300 1.4600 0.0000 N 0 0 0 0 0 0 1.0200 0.4900 0.0000 C 0 0 0 0 0 0 0.2000 -0.0600 0.0000 O 0 0 0 0 0 0 -0.5900 0.5500 0.0000 C 0 0 0 0 0 0 -1.5700 0.2700 0.0000 N 0 0 0 0 0 0 -1.8100 -0.7000 0.0000 C 0 0 0 0 0 0 -2.7700 -0.9700 0.0000 C 0 0 0 0 0 0 -3.4900 -0.2700 0.0000 C 0 0 0 0 0 0 -4.4500 -0.5500 0.0000 N 0 0 0 0 0 0 -5.2500 0.0700 0.0000 C 0 0 0 0 0 0 -6.0900 -0.5000 0.0000 N 0 0 0 0 0 0 -5.8200 -1.4400 0.0000 C 0 0 0 0 0 0 -4.8200 -1.4900 0.0000 C 0 0 0 0 0 0 1.9600 0.1500 0.0000 C 0 0 0 0 0 0 2.1400 -0.8300 0.0000 C 0 0 0 0 0 0 3.0800 -1.1600 0.0000 C 0 0 0 0 0 0 3.8300 -0.5100 0.0000 C 0 0 0 0 0 0 3.6500 0.4700 0.0000 C 0 0 0 0 0 0 2.7200 0.8100 0.0000 C 0 0 0 0 0 0 4.7800 -0.8400 0.0000 C 0 0 0 0 0 0 4.9600 -1.8200 0.0000 C 0 0 0 0 0 0 5.9100 -2.1500 0.0000 C 0 0 0 0 0 0 6.0900 -3.1400 0.0000 C 0 0 0 0 0 0 -0.8100 2.3100 0.0000 C 0 0 0 0 0 0 -1.3800 3.1400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 25 1 0 2 3 2 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 22 1 0 22 23 1 0 23 24 1 0 25 26 3 0 M END > (4930) ST096541 > (4930) C20H29N5O > (4930) 355.483367919922 > (4930) > (4930) 62 > (4930) B > (4930) 8 > (4930) MyriaScreenII > (4930) http://myriascreen.com/ > (4930) c1(nc(C2CCC(CC2)CCCC)oc1NCCCn1cncc1)C#N > (4930) 2-(4-butylcyclohexyl)-5-[(3-imidazolylpropyl)amino]-1,3-oxazole-4-carbonitrile > (4930) 6 > (4930) 4 > (4930) 8 > (4930) -5.0260157585144 > (4930) 4.55788850784302 > (4930) 1 > (4930) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.5800 0.8800 0.0000 C 0 0 0 0 0 0 1.5600 0.8500 0.0000 N 0 0 0 0 0 0 1.8500 -0.1300 0.0000 C 0 0 0 0 0 0 1.0300 -0.6800 0.0000 O 0 0 0 0 0 0 0.2400 -0.0600 0.0000 C 0 0 0 0 0 0 -0.7300 -0.3400 0.0000 N 0 0 0 0 0 0 -0.9700 -1.3100 0.0000 C 0 0 0 0 0 0 -1.9400 -1.5800 0.0000 C 0 0 0 0 0 0 -2.2800 -2.5200 0.0000 O 0 0 0 0 0 0 -3.2800 -2.4700 0.0000 C 0 0 0 0 0 0 -3.5500 -1.5100 0.0000 C 0 0 0 0 0 0 -2.7300 -0.9500 0.0000 C 0 0 0 0 0 0 2.7900 -0.4600 0.0000 C 0 0 0 0 0 0 3.5500 0.1900 0.0000 C 0 0 0 0 0 0 2.9700 -1.4400 0.0000 C 0 0 0 0 0 0 0.0100 1.7000 0.0000 C 0 0 0 0 0 0 -0.5500 2.5200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 16 1 0 2 3 2 0 3 4 1 0 3 13 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 2 0 13 15 1 0 16 17 3 0 M END > (4931) ST096544 > (4931) C12H11N3O2 > (4931) 229.238357543945 > (4931) > (4931) 62 > (4931) C > (4931) 8 > (4931) MyriaScreenII > (4931) http://myriascreen.com/ > (4931) c1(nc(C(=C)C)oc1NCc1occc1)C#N > (4931) 5-[(2-furylmethyl)amino]-2-(1-methylvinyl)-1,3-oxazole-4-carbonitrile > (4931) 5 > (4931) 4 > (4931) 3 > (4931) -3.38274049758911 > (4931) 1.56316113471985 > (4931) 2 > (4931) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.5200 0.2900 0.0000 C 0 0 0 0 0 0 -2.8200 1.2500 0.0000 C 0 0 0 0 0 0 -3.8100 1.2600 0.0000 C 0 0 0 0 0 0 -4.1400 0.3100 0.0000 N 0 0 0 0 0 0 -3.3400 -0.2800 0.0000 O 0 0 0 0 0 0 -4.3000 2.1300 0.0000 C 0 0 0 0 0 0 -3.7900 2.9800 0.0000 C 0 0 0 0 0 0 -2.8000 2.9600 0.0000 C 0 0 0 0 0 0 -2.3100 2.1000 0.0000 C 0 0 0 0 0 0 -1.5700 -0.0400 0.0000 N 0 0 0 0 0 0 -0.8200 0.6200 0.0000 C 0 0 0 0 0 0 0.1300 0.2900 0.0000 C 0 0 0 0 0 0 0.3300 -0.7000 0.0000 C 0 0 0 0 0 0 1.2700 -1.0200 0.0000 C 0 0 0 0 0 0 2.0400 -0.3600 0.0000 C 0 0 0 0 0 0 1.8400 0.6200 0.0000 C 0 0 0 0 0 0 0.8900 0.9500 0.0000 C 0 0 0 0 0 0 2.9800 -0.6900 0.0000 C 0 0 0 0 0 0 3.1600 -1.6700 0.0000 C 0 0 0 0 0 0 4.1100 -2.0000 0.0000 C 0 0 0 0 0 0 4.3000 -2.9800 0.0000 C 0 0 0 0 0 0 -1.0100 1.6000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 22 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 18 1 0 16 17 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (4932) ST096553 > (4932) C18H28N2O2 > (4932) 304.432586669922 > (4932) > (4932) 62 > (4932) D > (4932) 8 > (4932) MyriaScreenII > (4932) http://myriascreen.com/ > (4932) c1(c2c(CCCC2)no1)NC(C1CCC(CC1)CCCC)=O > (4932) (4-butylcyclohexyl)-N-(4,5,6,7-tetrahydrobenzo[2,1-c]isoxazol-3-yl)carboxamide > (4932) 4 > (4932) 3 > (4932) 4 > (4932) -5.18224906921387 > (4932) 6.04615926742554 > (4932) 2 > (4932) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 0.7900 -0.4200 0.0000 N 0 0 0 0 0 0 -0.2000 -0.4100 0.0000 C 0 0 0 0 0 0 -0.5400 -1.3600 0.0000 N 0 0 0 0 0 0 0.2700 -1.9600 0.0000 S 0 0 0 0 0 0 1.0900 -1.3900 0.0000 C 0 0 0 0 0 0 2.0500 -1.7100 0.0000 N 0 0 0 0 0 0 -0.7700 0.4100 0.0000 C 0 0 0 0 0 0 -1.7600 0.4300 0.0000 S 0 0 0 0 0 0 -2.0500 1.3900 0.0000 C 0 0 0 0 0 0 -1.2300 1.9600 0.0000 C 0 0 0 0 0 0 -0.4400 1.3700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 M END > (4933) ST096554 > (4933) C6H5N3S2 > (4933) 183.257919311523 > (4933) > (4933) 62 > (4933) E > (4933) 8 > (4933) MyriaScreenII > (4933) http://myriascreen.com/ > (4933) n1c(nsc1N)c1sccc1 > (4933) 3-(2-thienyl)-1,2,4-thiadiazole-5-ylamine > (4933) 3 > (4933) 4 > (4933) 1 > (4933) -3.03691720962524 > (4933) 1.53388464450836 > (4933) 0 > (4933) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -1.2300 -0.9000 0.0000 C 0 0 0 0 0 0 -1.5600 0.0600 0.0000 C 0 0 0 0 0 0 -2.5400 0.0500 0.0000 C 0 0 0 0 0 0 -2.8400 -0.9100 0.0000 N 0 0 0 0 0 0 -2.0300 -1.4900 0.0000 O 0 0 0 0 0 0 -3.0500 0.8900 0.0000 C 0 0 0 0 0 0 -2.5800 1.7500 0.0000 C 0 0 0 0 0 0 -1.5900 1.7700 0.0000 C 0 0 0 0 0 0 -1.0700 0.9200 0.0000 C 0 0 0 0 0 0 -0.2600 -1.1900 0.0000 N 0 0 0 0 0 0 0.4700 -0.5100 0.0000 C 0 0 0 0 0 0 1.4300 -0.8100 0.0000 C 0 0 0 0 0 0 1.7600 -1.7700 0.0000 O 0 0 0 0 0 0 2.7500 -1.7600 0.0000 C 0 0 0 0 0 0 3.0500 -0.7700 0.0000 C 0 0 0 0 0 0 2.2400 -0.2100 0.0000 C 0 0 0 0 0 0 0.2500 0.4600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (4934) ST096557 > (4934) C12H12N2O3 > (4934) 232.238952636719 > (4934) > (4934) 62 > (4934) F > (4934) 8 > (4934) MyriaScreenII > (4934) http://myriascreen.com/ > (4934) c1(c2c(CCCC2)no1)NC(c1occc1)=O > (4934) 2-furyl-N-(4,5,6,7-tetrahydrobenzo[2,1-c]isoxazol-3-yl)carboxamide > (4934) 5 > (4934) 4 > (4934) 1 > (4934) -3.31530427932739 > (4934) 1.44217491149902 > (4934) 3 > (4934) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 0.1500 0.0000 0.0000 C 0 0 0 0 0 0 -0.4500 0.8100 0.0000 N 0 0 0 0 0 0 -1.4000 0.5000 0.0000 C 0 0 0 0 0 0 -1.4000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4500 -0.8100 0.0000 S 0 0 0 0 0 0 -2.2700 -1.0000 0.0000 C 0 0 0 0 0 0 -3.1300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.1300 0.5000 0.0000 C 0 0 0 0 0 0 -2.2700 1.0000 0.0000 C 0 0 0 0 0 0 1.1400 0.0000 0.0000 C 0 0 0 0 0 0 1.6400 -0.8600 0.0000 C 0 0 0 0 0 0 2.6400 -0.8700 0.0000 N 0 0 0 0 0 0 3.1300 -0.0100 0.0000 C 0 0 0 0 0 0 2.6400 0.8600 0.0000 C 0 0 0 0 0 0 1.6400 0.8600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 9 2 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (4935) ST096560 > (4935) C12H14N2S > (4935) 218.322647094727 > (4935) > (4935) 62 > (4935) G > (4935) 8 > (4935) MyriaScreenII > (4935) http://myriascreen.com/ > (4935) c1(nc2ccccc2s1)C1CNCCC1 > (4935) 2-(3-piperidyl)benzothiazole > (4935) 2 > (4935) 4 > (4935) 1 > (4935) -3.94063353538513 > (4935) 3.12035322189331 > (4935) 0 > (4935) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.5900 -0.5100 0.0000 C 0 0 0 0 0 0 -1.3000 -1.4900 0.0000 C 0 0 0 0 0 0 -2.1100 -2.0600 0.0000 O 0 0 0 0 0 0 -2.9100 -1.4600 0.0000 N 0 0 0 0 0 0 -2.5800 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0700 0.3500 0.0000 C 0 0 0 0 0 0 -2.5600 1.2100 0.0000 C 0 0 0 0 0 0 -1.5700 1.2000 0.0000 C 0 0 0 0 0 0 -1.0900 0.3400 0.0000 C 0 0 0 0 0 0 -1.0600 2.0600 0.0000 C 0 0 0 0 0 0 -0.3400 -1.8100 0.0000 N 0 0 0 0 0 0 0.4200 -1.1500 0.0000 C 0 0 0 0 0 0 0.2200 -0.1700 0.0000 O 0 0 0 0 0 0 1.3700 -1.4700 0.0000 C 0 0 0 0 0 0 2.1100 -0.8100 0.0000 C 0 0 0 0 0 0 3.0700 -1.1300 0.0000 C 0 0 0 0 0 0 1.9200 0.1700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 M END > (4936) ST096561 > (4936) C13H20N2O2 > (4936) 236.314086914063 > (4936) > (4936) 62 > (4936) H > (4936) 8 > (4936) MyriaScreenII > (4936) http://myriascreen.com/ > (4936) c12c(onc1CCC(C2)C)NC(=O)CC(C)C > (4936) 3-methyl-N-(5-methyl(4,5,6,7-tetrahydrobenzo[1,2-c]isoxazol-3-yl))butanamide > (4936) 4 > (4936) 4 > (4936) 2 > (4936) -3.94926047325134 > (4936) 3.16643691062927 > (4936) 2 > (4936) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.8000 -1.3100 0.0000 C 0 0 0 0 0 0 -1.1200 -0.3500 0.0000 C 0 0 0 0 0 0 -2.1100 -0.3500 0.0000 C 0 0 0 0 0 0 -2.4200 -1.3000 0.0000 N 0 0 0 0 0 0 -1.6200 -1.8900 0.0000 O 0 0 0 0 0 0 -2.6000 0.5100 0.0000 C 0 0 0 0 0 0 -2.1100 1.3700 0.0000 C 0 0 0 0 0 0 -1.1200 1.3700 0.0000 C 0 0 0 0 0 0 -0.6200 0.5100 0.0000 C 0 0 0 0 0 0 -0.6100 2.2500 0.0000 C 0 0 0 0 0 0 0.1400 -1.6300 0.0000 N 0 0 0 0 0 0 0.9000 -0.9600 0.0000 C 0 0 0 0 0 0 0.7000 0.0300 0.0000 O 0 0 0 0 0 0 1.8500 -1.2800 0.0000 C 0 0 0 0 0 0 2.6000 -0.6000 0.0000 C 0 0 0 0 0 0 2.0600 -2.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 M END > (4937) ST096565 > (4937) C12H18N2O2 > (4937) 222.287200927734 > (4937) > (4937) 62 > (4937) A > (4937) 9 > (4937) MyriaScreenII > (4937) http://myriascreen.com/ > (4937) c1(c2c(CCC(C2)C)no1)NC(=O)C(C)C > (4937) 2-methyl-N-(5-methyl(4,5,6,7-tetrahydrobenzo[1,2-c]isoxazol-3-yl))propanamide > (4937) 4 > (4937) 4 > (4937) 1 > (4937) -3.89319109916687 > (4937) 3.27288031578064 > (4937) 2 > (4937) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.2900 -1.1500 0.0000 C 0 0 0 0 0 0 -1.6000 -0.1800 0.0000 C 0 0 0 0 0 0 -2.5800 -0.1900 0.0000 C 0 0 0 0 0 0 -2.9000 -1.1400 0.0000 N 0 0 0 0 0 0 -2.0900 -1.7300 0.0000 O 0 0 0 0 0 0 -3.0900 0.6600 0.0000 C 0 0 0 0 0 0 -2.6000 1.5200 0.0000 C 0 0 0 0 0 0 -1.6100 1.5300 0.0000 C 0 0 0 0 0 0 -1.1100 0.6800 0.0000 C 0 0 0 0 0 0 -1.1100 2.4000 0.0000 C 0 0 0 0 0 0 -0.3300 -1.4600 0.0000 N 0 0 0 0 0 0 0.4200 -0.7900 0.0000 C 0 0 0 0 0 0 0.2200 0.1900 0.0000 O 0 0 0 0 0 0 1.3800 -1.1100 0.0000 C 0 0 0 0 0 0 1.5900 -2.0900 0.0000 C 0 0 0 0 0 0 2.5400 -2.4000 0.0000 C 0 0 0 0 0 0 2.1300 -0.4400 0.0000 C 0 0 0 0 0 0 3.0900 -0.7400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 M END > (4938) ST096567 > (4938) C14H22N2O2 > (4938) 250.340957641602 > (4938) > (4938) 62 > (4938) B > (4938) 9 > (4938) MyriaScreenII > (4938) http://myriascreen.com/ > (4938) c1(c2c(CCC(C2)C)no1)NC(=O)C(CC)CC > (4938) 2-ethyl-N-(5-methyl(4,5,6,7-tetrahydrobenzo[1,2-c]isoxazol-3-yl))butanamide > (4938) 4 > (4938) 4 > (4938) 3 > (4938) -4.35513401031494 > (4938) 4.26697301864624 > (4938) 2 > (4938) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 0.1400 0.3800 0.0000 C 0 0 0 0 0 0 -0.4700 1.2000 0.0000 N 0 0 0 0 0 0 -1.4000 0.8800 0.0000 C 0 0 0 0 0 0 -1.4000 -0.1200 0.0000 C 0 0 0 0 0 0 -0.4400 -0.4400 0.0000 N 0 0 0 0 0 0 -0.1400 -1.3800 0.0000 C 0 0 0 0 0 0 -2.2700 -0.6200 0.0000 C 0 0 0 0 0 0 -3.1300 -0.1200 0.0000 C 0 0 0 0 0 0 -3.1300 0.8800 0.0000 C 0 0 0 0 0 0 -2.2700 1.3800 0.0000 C 0 0 0 0 0 0 1.1400 0.3900 0.0000 C 0 0 0 0 0 0 1.6300 -0.4900 0.0000 C 0 0 0 0 0 0 2.6300 -0.4800 0.0000 C 0 0 0 0 0 0 3.1300 0.3900 0.0000 N 0 0 0 0 0 0 2.6300 1.2500 0.0000 C 0 0 0 0 0 0 1.6300 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (4939) ST096569 > (4939) C13H17N3 > (4939) 215.298202514648 > (4939) > (4939) 62 > (4939) C > (4939) 9 > (4939) MyriaScreenII > (4939) http://myriascreen.com/ > (4939) c1(nc2ccccc2n1C)C1CCNCC1 > (4939) 1-methyl-2-(4-piperidyl)benzimidazole > (4939) 3 > (4939) 4 > (4939) 1 > (4939) -3.98232436180115 > (4939) 3.12888956069946 > (4939) 0 > (4939) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 1.4600 1.3100 0.0000 N 0 0 0 0 0 0 2.0500 0.4900 0.0000 C 0 0 0 0 0 0 1.4700 -0.3100 0.0000 S 0 0 0 0 0 0 0.5100 0.0000 0.0000 C 0 0 0 0 0 0 0.5100 1.0000 0.0000 C 0 0 0 0 0 0 -0.3500 1.5000 0.0000 C 0 0 0 0 0 0 -1.2100 1.0000 0.0000 C 0 0 0 0 0 0 -1.2100 0.0000 0.0000 C 0 0 0 0 0 0 -0.3500 -0.4900 0.0000 C 0 0 0 0 0 0 -2.0800 -0.5000 0.0000 C 0 0 0 0 0 0 -2.9500 0.0000 0.0000 C 0 0 0 0 0 0 -2.0800 -1.5000 0.0000 C 0 0 0 0 0 0 -3.0500 -0.7600 0.0000 C 0 0 0 0 0 0 3.0500 0.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 M END > (4940) ST096573 > (4940) C11H18N2S > (4940) 210.343399047852 > (4940) > (4940) 62 > (4940) D > (4940) 9 > (4940) MyriaScreenII > (4940) http://myriascreen.com/ > (4940) n1c(sc2c1CCC(C(C)(C)C)C2)N > (4940) 6-(tert-butyl)-4,5,6,7-tetrahydrobenzothiazole-2-ylamine > (4940) 2 > (4940) 4 > (4940) 0 > (4940) -4.13726758956909 > (4940) 4.35193824768066 > (4940) 0 > (4940) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.4800 1.7200 0.0000 C 0 0 0 0 0 0 1.4700 1.7100 0.0000 N 0 0 0 0 0 0 1.7700 0.7400 0.0000 C 0 0 0 0 0 0 0.9500 0.1700 0.0000 O 0 0 0 0 0 0 0.1600 0.7700 0.0000 C 0 0 0 0 0 0 -0.8100 0.4800 0.0000 N 0 0 0 0 0 0 -1.0400 -0.4900 0.0000 C 0 0 0 0 0 0 -1.9900 -0.7800 0.0000 C 0 0 0 0 0 0 -2.2200 -1.7500 0.0000 C 0 0 0 0 0 0 -3.1400 -2.1300 0.0000 O 0 0 0 0 0 0 -3.0600 -3.1300 0.0000 C 0 0 0 0 0 0 -2.0700 -3.3600 0.0000 C 0 0 0 0 0 0 -1.5700 -2.5100 0.0000 C 0 0 0 0 0 0 -2.7300 -0.0900 0.0000 N 0 0 0 0 0 0 -2.5000 0.8800 0.0000 C 0 0 0 0 0 0 -3.6800 -0.3900 0.0000 C 0 0 0 0 0 0 2.7200 0.4200 0.0000 C 0 0 0 0 0 0 3.4700 1.0900 0.0000 C 0 0 0 0 0 0 2.9100 -0.5600 0.0000 C 0 0 0 0 0 0 3.6800 0.1600 0.0000 C 0 0 0 0 0 0 -0.1100 2.5400 0.0000 C 0 0 0 0 0 0 -0.6900 3.3600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 21 1 0 2 3 2 0 3 4 1 0 3 17 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 21 22 3 0 M END > (4941) ST096584 > (4941) C16H22N4O2 > (4941) 302.376434326172 > (4941) > (4941) 62 > (4941) E > (4941) 9 > (4941) MyriaScreenII > (4941) http://myriascreen.com/ > (4941) c1(nc(C(C)(C)C)oc1NCC(c1occc1)N(C)C)C#N > (4941) 5-{[2-(dimethylamino)-2-(2-furyl)ethyl]amino}-2-(tert-butyl)-1,3-oxazole-4-car bonitrile > (4941) 6 > (4941) 4 > (4941) 3 > (4941) -4.00149154663086 > (4941) 2.21016049385071 > (4941) 2 > (4941) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.7600 1.2100 0.0000 C 0 0 0 0 0 0 1.7500 1.2600 0.0000 N 0 0 0 0 0 0 2.0100 0.2900 0.0000 C 0 0 0 0 0 0 1.3300 -0.3200 0.0000 O 0 0 0 0 0 0 0.4900 0.2400 0.0000 C 0 0 0 0 0 0 -0.4500 -0.1100 0.0000 N 0 0 0 0 0 0 -1.2300 0.5400 0.0000 C 0 0 0 0 0 0 -2.1800 0.1900 0.0000 C 0 0 0 0 0 0 -2.9500 0.8400 0.0000 C 0 0 0 0 0 0 -3.9200 0.5900 0.0000 S 0 0 0 0 0 0 -4.4500 1.4500 0.0000 C 0 0 0 0 0 0 -3.8100 2.2200 0.0000 C 0 0 0 0 0 0 -2.8800 1.8600 0.0000 C 0 0 0 0 0 0 -2.3500 -0.8000 0.0000 N 0 0 0 0 0 0 -1.5900 -1.4400 0.0000 C 0 0 0 0 0 0 -1.7500 -2.4300 0.0000 C 0 0 0 0 0 0 -2.6900 -2.7700 0.0000 C 0 0 0 0 0 0 -3.4600 -2.1400 0.0000 C 0 0 0 0 0 0 -3.2900 -1.1500 0.0000 C 0 0 0 0 0 0 2.8700 -0.2200 0.0000 C 0 0 0 0 0 0 2.9700 -1.2100 0.0000 S 0 0 0 0 0 0 3.9400 -1.4200 0.0000 C 0 0 0 0 0 0 4.4500 -0.5500 0.0000 C 0 0 0 0 0 0 3.7800 0.1900 0.0000 C 0 0 0 0 0 0 0.1300 1.9900 0.0000 C 0 0 0 0 0 0 -0.5000 2.7700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 25 1 0 2 3 2 0 3 4 1 0 3 20 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 2 0 23 24 1 0 25 26 3 0 M END > (4942) ST096590 > (4942) C19H20N4OS2 > (4942) 384.526153564453 > (4942) 1/3EtOH > (4942) 62 > (4942) F > (4942) 9 > (4942) MyriaScreenII > (4942) http://myriascreen.com/ > (4942) c1(nc(c2sccc2)oc1NCC(c1sccc1)N1CCCCC1)C#N > (4942) 5-[(2-piperidyl-2-(2-thienyl)ethyl)amino]-2-(2-thienyl)-1,3-oxazole-4-carbonit rile > (4942) 5 > (4942) 4 > (4942) 4 > (4942) -4.80636024475098 > (4942) 3.72212815284729 > (4942) 1 > (4942) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 1.0900 0.4300 0.0000 C 0 0 0 0 0 0 0.7700 -0.5100 0.0000 C 0 0 0 0 0 0 1.5600 -1.1100 0.0000 O 0 0 0 0 0 0 2.3800 -0.5400 0.0000 C 0 0 0 0 0 0 2.0700 0.4200 0.0000 N 0 0 0 0 0 0 3.3200 -0.8600 0.0000 C 0 0 0 0 0 0 4.0700 -0.2000 0.0000 C 0 0 0 0 0 0 -0.1900 -0.8100 0.0000 N 0 0 0 0 0 0 -0.9300 -0.1200 0.0000 C 0 0 0 0 0 0 -1.8800 -0.4100 0.0000 C 0 0 0 0 0 0 -2.6100 0.2700 0.0000 C 0 0 0 0 0 0 -3.5900 0.0800 0.0000 S 0 0 0 0 0 0 -4.0700 0.9600 0.0000 C 0 0 0 0 0 0 -3.3900 1.6900 0.0000 C 0 0 0 0 0 0 -2.4900 1.2700 0.0000 C 0 0 0 0 0 0 -2.1100 -1.3900 0.0000 N 0 0 0 0 0 0 -3.0600 -1.6800 0.0000 C 0 0 0 0 0 0 -1.3700 -2.0700 0.0000 C 0 0 0 0 0 0 0.5100 1.2500 0.0000 C 0 0 0 0 0 0 -0.0700 2.0700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 8 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 16 18 1 0 19 20 3 0 M END > (4943) ST096592 > (4943) C14H18N4OS > (4943) 290.389282226563 > (4943) > (4943) 62 > (4943) G > (4943) 9 > (4943) MyriaScreenII > (4943) http://myriascreen.com/ > (4943) c1(c(oc(n1)CC)NCC(c1sccc1)N(C)C)C#N > (4943) 5-{[2-(dimethylamino)-2-(2-thienyl)ethyl]amino}-2-ethyl-1,3-oxazole-4-carbonit rile > (4943) 5 > (4943) 4 > (4943) 4 > (4943) -3.77564454078674 > (4943) 1.73196494579315 > (4943) 1 > (4943) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 1.0900 0.4300 0.0000 C 0 0 0 0 0 0 2.0700 0.4200 0.0000 N 0 0 0 0 0 0 2.3800 -0.5400 0.0000 C 0 0 0 0 0 0 1.5700 -1.1100 0.0000 O 0 0 0 0 0 0 0.7700 -0.5100 0.0000 C 0 0 0 0 0 0 -0.1900 -0.8100 0.0000 N 0 0 0 0 0 0 -0.9300 -0.1200 0.0000 C 0 0 0 0 0 0 -1.8800 -0.4100 0.0000 C 0 0 0 0 0 0 -2.6100 0.2700 0.0000 C 0 0 0 0 0 0 -3.6000 0.0800 0.0000 S 0 0 0 0 0 0 -4.0700 0.9600 0.0000 C 0 0 0 0 0 0 -3.3900 1.6900 0.0000 C 0 0 0 0 0 0 -2.4900 1.2700 0.0000 C 0 0 0 0 0 0 -2.1100 -1.3900 0.0000 N 0 0 0 0 0 0 -3.0700 -1.6800 0.0000 C 0 0 0 0 0 0 -1.3700 -2.0700 0.0000 C 0 0 0 0 0 0 3.3200 -0.8600 0.0000 C 0 0 0 0 0 0 3.5200 -1.8400 0.0000 C 0 0 0 0 0 0 4.0700 -0.2100 0.0000 C 0 0 0 0 0 0 0.5100 1.2500 0.0000 C 0 0 0 0 0 0 -0.0700 2.0700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 20 1 0 2 3 2 0 3 4 1 0 3 17 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 20 21 3 0 M END > (4944) ST096594 > (4944) C15H20N4OS > (4944) 304.416168212891 > (4944) > (4944) 62 > (4944) H > (4944) 9 > (4944) MyriaScreenII > (4944) http://myriascreen.com/ > (4944) c1(nc(C(C)C)oc1NCC(c1sccc1)N(C)C)C#N > (4944) 5-{[2-(dimethylamino)-2-(2-thienyl)ethyl]amino}-2-(methylethyl)-1,3-oxazole-4- carbonitrile > (4944) 5 > (4944) 4 > (4944) 4 > (4944) -4.00631427764893 > (4944) 2.22871041297913 > (4944) 1 > (4944) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.6600 0.4300 0.0000 C 0 0 0 0 0 0 1.6400 0.4200 0.0000 N 0 0 0 0 0 0 1.9500 -0.5400 0.0000 C 0 0 0 0 0 0 1.1400 -1.1100 0.0000 O 0 0 0 0 0 0 0.3400 -0.5100 0.0000 C 0 0 0 0 0 0 -0.6200 -0.8100 0.0000 N 0 0 0 0 0 0 -1.3600 -0.1200 0.0000 C 0 0 0 0 0 0 -2.3100 -0.4100 0.0000 C 0 0 0 0 0 0 -3.0400 0.2700 0.0000 C 0 0 0 0 0 0 -4.0300 0.0800 0.0000 S 0 0 0 0 0 0 -4.5000 0.9600 0.0000 C 0 0 0 0 0 0 -3.8200 1.6900 0.0000 C 0 0 0 0 0 0 -2.9200 1.2700 0.0000 C 0 0 0 0 0 0 -2.5400 -1.3900 0.0000 N 0 0 0 0 0 0 -3.5000 -1.6800 0.0000 C 0 0 0 0 0 0 -1.8100 -2.0700 0.0000 C 0 0 0 0 0 0 2.8900 -0.8600 0.0000 C 0 0 0 0 0 0 3.1900 -1.8200 0.0000 O 0 0 0 0 0 0 4.1800 -1.8300 0.0000 C 0 0 0 0 0 0 4.5000 -0.8700 0.0000 C 0 0 0 0 0 0 3.7100 -0.2900 0.0000 C 0 0 0 0 0 0 0.0800 1.2500 0.0000 C 0 0 0 0 0 0 -0.5000 2.0700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 22 1 0 2 3 2 0 3 4 1 0 3 17 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 20 21 1 0 22 23 3 0 M END > (4945) ST096596 > (4945) C16H16N4O2S > (4945) 328.394805908203 > (4945) > (4945) 62 > (4945) A > (4945) 10 > (4945) MyriaScreenII > (4945) http://myriascreen.com/ > (4945) c1(nc(c2occc2)oc1NCC(c1sccc1)N(C)C)C#N > (4945) 5-{[2-(dimethylamino)-2-(2-thienyl)ethyl]amino}-2-(2-furyl)-1,3-oxazole-4-carb onitrile > (4945) 6 > (4945) 4 > (4945) 4 > (4945) -3.96714472770691 > (4945) 1.95565438270569 > (4945) 2 > (4945) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.2400 -0.0500 0.0000 C 0 0 0 0 0 0 -0.5400 0.9100 0.0000 C 0 0 0 0 0 0 -1.5200 0.9300 0.0000 C 0 0 0 0 0 0 -1.8400 -0.0100 0.0000 C 0 0 0 0 0 0 -1.0500 -0.6200 0.0000 S 0 0 0 0 0 0 -2.8200 -0.2100 0.0000 C 0 0 0 0 0 0 -3.4800 0.5500 0.0000 C 0 0 0 0 0 0 -3.1600 1.4900 0.0000 C 0 0 0 0 0 0 -2.1700 1.6800 0.0000 C 0 0 0 0 0 0 0.0600 1.7200 0.0000 C 0 0 0 0 0 0 1.0600 1.6100 0.0000 O 0 0 0 0 0 0 -0.3400 2.6400 0.0000 N 0 0 0 0 0 0 0.7100 -0.3700 0.0000 N 0 0 0 0 0 0 0.9100 -1.3600 0.0000 C 0 0 0 0 0 0 1.8600 -1.6800 0.0000 C 0 0 0 0 0 0 2.1500 -2.6200 0.0000 N 0 0 0 0 0 0 3.1400 -2.6400 0.0000 N 0 0 0 0 0 0 3.4800 -1.6900 0.0000 S 0 0 0 0 0 0 2.6900 -1.0900 0.0000 C 0 0 0 0 0 0 0.1500 -2.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 2 0 10 12 1 0 13 14 1 0 14 15 1 0 14 20 2 0 15 16 1 0 15 19 2 0 16 17 2 0 17 18 1 0 18 19 1 0 M END > (4946) ST096599 > (4946) C12H12N4O2S2 > (4946) 308.385040283203 > (4946) > (4946) 62 > (4946) B > (4946) 10 > (4946) MyriaScreenII > (4946) http://myriascreen.com/ > (4946) c1(c(c2CCCCc2s1)C(=O)N)NC(c1nnsc1)=O > (4946) 2-(1,2,3-thiadiazol-4-ylcarbonylamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-c arboxamide > (4946) 6 > (4946) 4 > (4946) 2 > (4946) -3.66918444633484 > (4946) 2.17189502716064 > (4946) 2 > (4946) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.9600 1.2000 0.0000 C 0 0 0 0 0 0 1.9400 1.2500 0.0000 N 0 0 0 0 0 0 2.2900 0.3000 0.0000 C 0 0 0 0 0 0 1.5200 -0.3200 0.0000 O 0 0 0 0 0 0 0.6900 0.2400 0.0000 C 0 0 0 0 0 0 -0.2500 -0.1000 0.0000 N 0 0 0 0 0 0 -1.0200 0.5300 0.0000 C 0 0 0 0 0 0 -1.9600 0.1900 0.0000 C 0 0 0 0 0 0 -2.7300 0.8300 0.0000 C 0 0 0 0 0 0 -3.6900 0.5900 0.0000 S 0 0 0 0 0 0 -4.2200 1.4400 0.0000 C 0 0 0 0 0 0 -3.5800 2.2200 0.0000 C 0 0 0 0 0 0 -2.6600 1.8500 0.0000 C 0 0 0 0 0 0 -2.1400 -0.7900 0.0000 N 0 0 0 0 0 0 -3.0800 -1.1400 0.0000 C 0 0 0 0 0 0 -3.2500 -2.1200 0.0000 C 0 0 0 0 0 0 -2.4800 -2.7700 0.0000 O 0 0 0 0 0 0 -1.5400 -2.4300 0.0000 C 0 0 0 0 0 0 -1.3600 -1.4400 0.0000 C 0 0 0 0 0 0 3.2600 0.0300 0.0000 C 0 0 0 0 0 0 3.5100 -0.9300 0.0000 C 0 0 0 0 0 0 3.9700 0.7400 0.0000 C 0 0 0 0 0 0 4.2200 -0.2200 0.0000 C 0 0 0 0 0 0 0.3300 1.9800 0.0000 C 0 0 0 0 0 0 -0.2900 2.7700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 24 1 0 2 3 2 0 3 4 1 0 3 20 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 1 0 20 22 1 0 20 23 1 0 24 25 3 0 M END > (4947) ST096604 > (4947) C18H24N4O2S > (4947) 360.480316162109 > (4947) > (4947) 62 > (4947) C > (4947) 10 > (4947) MyriaScreenII > (4947) http://myriascreen.com/ > (4947) c1(nc(C(C)(C)C)oc1NCC(c1sccc1)N1CCOCC1)C#N > (4947) 2-(tert-butyl)-5-[(2-morpholin-4-yl-2-(2-thienyl)ethyl)amino]-1,3-oxazole-4-ca rbonitrile > (4947) 6 > (4947) 4 > (4947) 3 > (4947) -4.27504396438599 > (4947) 2.24326109886169 > (4947) 2 > (4947) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.0800 1.2000 0.0000 C 0 0 0 0 0 0 2.0600 1.2500 0.0000 N 0 0 0 0 0 0 2.4200 0.3000 0.0000 C 0 0 0 0 0 0 1.6400 -0.3200 0.0000 O 0 0 0 0 0 0 0.8100 0.2400 0.0000 C 0 0 0 0 0 0 -0.1300 -0.1000 0.0000 N 0 0 0 0 0 0 -0.8900 0.5300 0.0000 C 0 0 0 0 0 0 -1.8300 0.1900 0.0000 C 0 0 0 0 0 0 -2.6000 0.8300 0.0000 C 0 0 0 0 0 0 -3.5700 0.5900 0.0000 S 0 0 0 0 0 0 -4.0900 1.4400 0.0000 C 0 0 0 0 0 0 -3.4500 2.2200 0.0000 C 0 0 0 0 0 0 -2.5300 1.8500 0.0000 C 0 0 0 0 0 0 -2.0100 -0.7900 0.0000 N 0 0 0 0 0 0 -2.9600 -1.1400 0.0000 C 0 0 0 0 0 0 -3.1200 -2.1200 0.0000 C 0 0 0 0 0 0 -2.3600 -2.7700 0.0000 O 0 0 0 0 0 0 -1.4200 -2.4300 0.0000 C 0 0 0 0 0 0 -1.2400 -1.4400 0.0000 C 0 0 0 0 0 0 3.3800 0.0300 0.0000 C 0 0 0 0 0 0 3.6300 -0.9300 0.0000 C 0 0 0 0 0 0 4.0900 0.7400 0.0000 C 0 0 0 0 0 0 0.4600 1.9800 0.0000 C 0 0 0 0 0 0 -0.1600 2.7700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 23 1 0 2 3 2 0 3 4 1 0 3 20 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 1 0 20 22 1 0 23 24 3 0 M END > (4948) ST096606 > (4948) C17H22N4O2S > (4948) 346.453430175781 > (4948) > (4948) 62 > (4948) D > (4948) 10 > (4948) MyriaScreenII > (4948) http://myriascreen.com/ > (4948) c1(nc(C(C)C)oc1NCC(c1sccc1)N1CCOCC1)C#N > (4948) 2-(methylethyl)-5-[(2-morpholin-4-yl-2-(2-thienyl)ethyl)amino]-1,3-oxazole-4-c arbonitrile > (4948) 6 > (4948) 4 > (4948) 4 > (4948) -4.04437446594238 > (4948) 1.74651539325714 > (4948) 2 > (4948) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.9700 1.0600 0.0000 C 0 0 0 0 0 0 1.9500 1.0500 0.0000 N 0 0 0 0 0 0 2.2500 0.0900 0.0000 C 0 0 0 0 0 0 1.4400 -0.4900 0.0000 O 0 0 0 0 0 0 0.6400 0.1200 0.0000 C 0 0 0 0 0 0 -0.3100 -0.1700 0.0000 N 0 0 0 0 0 0 -1.0400 0.5100 0.0000 C 0 0 0 0 0 0 -2.0000 0.2300 0.0000 C 0 0 0 0 0 0 -2.2300 -0.7500 0.0000 N 0 0 0 0 0 0 -1.5100 -1.4400 0.0000 C 0 0 0 0 0 0 -1.7400 -2.4100 0.0000 C 0 0 0 0 0 0 -2.6900 -2.7000 0.0000 O 0 0 0 0 0 0 -3.4200 -2.0200 0.0000 C 0 0 0 0 0 0 -3.2000 -1.0400 0.0000 C 0 0 0 0 0 0 -2.7300 0.9100 0.0000 C 0 0 0 0 0 0 -3.7200 0.7200 0.0000 O 0 0 0 0 0 0 -4.1900 1.6100 0.0000 C 0 0 0 0 0 0 -3.5100 2.3300 0.0000 C 0 0 0 0 0 0 -2.6100 1.9100 0.0000 C 0 0 0 0 0 0 3.2000 -0.2400 0.0000 C 0 0 0 0 0 0 3.3900 -1.2300 0.0000 C 0 0 0 0 0 0 3.9500 0.4200 0.0000 C 0 0 0 0 0 0 4.1900 -0.2400 0.0000 C 0 0 0 0 0 0 0.3900 1.8800 0.0000 C 0 0 0 0 0 0 -0.2000 2.6900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 24 1 0 2 3 2 0 3 4 1 0 3 20 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 15 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 1 0 20 22 1 0 20 23 1 0 24 25 3 0 M END > (4949) ST096610 > (4949) C18H24N4O3 > (4949) 344.413726806641 > (4949) > (4949) 62 > (4949) E > (4949) 10 > (4949) MyriaScreenII > (4949) http://myriascreen.com/ > (4949) c1(nc(C(C)(C)C)oc1NCC(N1CCOCC1)c1occc1)C#N > (4949) 2-(tert-butyl)-5-[(2-(2-furyl)-2-morpholin-4-ylethyl)amino]-1,3-oxazole-4-carb onitrile > (4949) 7 > (4949) 4 > (4949) 3 > (4949) -4.04031276702881 > (4949) 1.72872591018677 > (4949) 3 > (4949) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.6600 1.0600 0.0000 C 0 0 0 0 0 0 1.6400 1.0500 0.0000 N 0 0 0 0 0 0 1.9400 0.0800 0.0000 C 0 0 0 0 0 0 1.1300 -0.4900 0.0000 O 0 0 0 0 0 0 0.3300 0.1200 0.0000 C 0 0 0 0 0 0 -0.6200 -0.1700 0.0000 N 0 0 0 0 0 0 -1.3500 0.5100 0.0000 C 0 0 0 0 0 0 -2.3100 0.2200 0.0000 C 0 0 0 0 0 0 -2.5400 -0.7500 0.0000 N 0 0 0 0 0 0 -1.8200 -1.4400 0.0000 C 0 0 0 0 0 0 -2.0500 -2.4100 0.0000 C 0 0 0 0 0 0 -3.0000 -2.7000 0.0000 O 0 0 0 0 0 0 -3.7300 -2.0200 0.0000 C 0 0 0 0 0 0 -3.5100 -1.0400 0.0000 C 0 0 0 0 0 0 -3.0400 0.9100 0.0000 C 0 0 0 0 0 0 -4.0300 0.7200 0.0000 O 0 0 0 0 0 0 -4.5000 1.6100 0.0000 C 0 0 0 0 0 0 -3.8200 2.3300 0.0000 C 0 0 0 0 0 0 -2.9200 1.9100 0.0000 C 0 0 0 0 0 0 2.8900 -0.2400 0.0000 C 0 0 0 0 0 0 3.1800 -1.2000 0.0000 S 0 0 0 0 0 0 4.1800 -1.2100 0.0000 C 0 0 0 0 0 0 4.5000 -0.2400 0.0000 C 0 0 0 0 0 0 3.7100 0.3400 0.0000 C 0 0 0 0 0 0 0.0800 1.8800 0.0000 C 0 0 0 0 0 0 -0.5000 2.7000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 25 1 0 2 3 2 0 3 4 1 0 3 20 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 15 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 2 0 23 24 1 0 25 26 3 0 M END > (4950) ST096612 > (4950) C18H18N4O3S > (4950) 370.432067871094 > (4950) > (4950) 62 > (4950) F > (4950) 10 > (4950) MyriaScreenII > (4950) http://myriascreen.com/ > (4950) c1(nc(c2sccc2)oc1NCC(N1CCOCC1)c1occc1)C#N > (4950) 5-[(2-(2-furyl)-2-morpholin-4-ylethyl)amino]-2-(2-thienyl)-1,3-oxazole-4-carbo nitrile > (4950) 7 > (4950) 4 > (4950) 4 > (4950) -4.03017568588257 > (4950) 1.49842989444733 > (4950) 3 > (4950) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.4700 1.0600 0.0000 C 0 0 0 0 0 0 1.1400 0.1200 0.0000 C 0 0 0 0 0 0 1.9400 -0.4900 0.0000 O 0 0 0 0 0 0 2.7500 0.0800 0.0000 C 0 0 0 0 0 0 2.4500 1.0500 0.0000 N 0 0 0 0 0 0 3.7000 -0.2400 0.0000 C 0 0 0 0 0 0 0.1900 -0.1700 0.0000 N 0 0 0 0 0 0 -0.5400 0.5100 0.0000 C 0 0 0 0 0 0 -1.5100 0.2200 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 N 0 0 0 0 0 0 -1.0100 -1.4400 0.0000 C 0 0 0 0 0 0 -1.2400 -2.4100 0.0000 C 0 0 0 0 0 0 -2.2000 -2.7000 0.0000 O 0 0 0 0 0 0 -2.9300 -2.0200 0.0000 C 0 0 0 0 0 0 -2.7000 -1.0400 0.0000 C 0 0 0 0 0 0 -2.2400 0.9100 0.0000 C 0 0 0 0 0 0 -3.2200 0.7200 0.0000 O 0 0 0 0 0 0 -3.7000 1.6100 0.0000 C 0 0 0 0 0 0 -3.0100 2.3300 0.0000 C 0 0 0 0 0 0 -2.1200 1.9200 0.0000 C 0 0 0 0 0 0 0.8800 1.8800 0.0000 C 0 0 0 0 0 0 0.3100 2.7000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 3 0 M END > (4951) ST096613 > (4951) C15H18N4O3 > (4951) 302.333068847656 > (4951) > (4951) 62 > (4951) G > (4951) 10 > (4951) MyriaScreenII > (4951) http://myriascreen.com/ > (4951) c1(c(oc(n1)C)NCC(N1CCOCC1)c1occc1)C#N > (4951) 5-[(2-(2-furyl)-2-morpholin-4-ylethyl)amino]-2-methyl-1,3-oxazole-4-carbonitri le > (4951) 7 > (4951) 4 > (4951) 3 > (4951) -3.34830284118652 > (4951) 0.238488778471947 > (4951) 3 > (4951) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 1.1300 -0.8300 0.0000 C 0 0 0 0 0 0 2.1000 -0.8100 0.0000 C 0 0 0 0 0 0 2.4300 -1.7600 0.0000 N 0 0 0 0 0 0 1.6400 -2.3600 0.0000 O 0 0 0 0 0 0 0.8300 -1.7800 0.0000 N 0 0 0 0 0 0 2.6700 0.0100 0.0000 N 0 0 0 0 0 0 0.5200 -0.0300 0.0000 C 0 0 0 0 0 0 -0.4600 -0.1600 0.0000 C 0 0 0 0 0 0 -1.0700 0.6400 0.0000 C 0 0 0 0 0 0 -0.6800 1.5600 0.0000 C 0 0 0 0 0 0 0.3100 1.6800 0.0000 C 0 0 0 0 0 0 0.9200 0.8900 0.0000 C 0 0 0 0 0 0 -1.2900 2.3600 0.0000 C 0 0 0 0 0 0 -2.2800 2.2400 0.0000 C 0 0 0 0 0 0 -2.6700 1.3100 0.0000 C 0 0 0 0 0 0 -2.0600 0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 7 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 16 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (4952) ST096614 > (4952) C12H13N3O > (4952) 215.254837036133 > (4952) > (4952) 62 > (4952) H > (4952) 10 > (4952) MyriaScreenII > (4952) http://myriascreen.com/ > (4952) c1(c(non1)N)c1cc2CCCCc2cc1 > (4952) 4-(2-5,6,7,8-tetrahydronaphthyl)-1,2,5-oxadiazole-3-ylamine > (4952) 4 > (4952) 4 > (4952) 1 > (4952) -3.94246983528137 > (4952) 3.72782325744629 > (4952) 1 > (4952) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -3.1500 1.6300 0.0000 S 0 0 0 0 0 0 -2.2000 1.9200 0.0000 C 0 0 0 0 0 0 -1.6300 1.0900 0.0000 C 0 0 0 0 0 0 -0.6200 1.0600 0.0000 N 0 0 0 0 0 0 -0.1300 0.2000 0.0000 C 0 0 0 0 0 0 0.8700 0.1900 0.0000 C 0 0 0 0 0 0 1.4500 -0.6200 0.0000 C 0 0 0 0 0 0 2.4000 -0.3300 0.0000 C 0 0 0 0 0 0 2.4100 0.6400 0.0000 O 0 0 0 0 0 0 1.4700 0.9800 0.0000 N 0 0 0 0 0 0 3.1400 -1.0100 0.0000 C 0 0 0 0 0 0 4.1000 -1.2700 0.0000 S 0 0 0 0 0 0 4.1500 -2.2700 0.0000 C 0 0 0 0 0 0 3.2100 -2.6300 0.0000 C 0 0 0 0 0 0 2.5900 -1.8500 0.0000 C 0 0 0 0 0 0 -0.6400 -0.6600 0.0000 O 0 0 0 0 0 0 -2.2400 0.2900 0.0000 C 0 0 0 0 0 0 -3.1800 0.6200 0.0000 C 0 0 0 0 0 0 -3.2300 2.6300 0.0000 O 0 0 0 0 0 0 -4.1500 1.5700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 2 0 1 20 2 0 2 3 1 0 3 4 1 0 3 17 1 0 4 5 1 0 5 6 1 0 5 16 2 0 6 7 1 0 6 10 2 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 2 0 14 15 1 0 17 18 1 0 M END > (4953) ST096616 > (4953) C12H12N2O4S2 > (4953) 312.370361328125 > (4953) > (4953) 62 > (4953) A > (4953) 11 > (4953) MyriaScreenII > (4953) http://myriascreen.com/ > (4953) S1(CC(NC(c2cc(c3sccc3)on2)=O)CC1)(=O)=O > (4953) N-(1,1-dioxothiolan-3-yl)(5-(2-thienyl)isoxazol-3-yl)carboxamide > (4953) 6 > (4953) 4 > (4953) 3 > (4953) -3.24215006828308 > (4953) 0.150201976299286 > (4953) 4 > (4953) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.6500 1.1200 0.0000 C 0 0 0 0 0 0 1.6300 1.1400 0.0000 N 0 0 0 0 0 0 1.9600 0.1700 0.0000 C 0 0 0 0 0 0 1.1500 -0.4200 0.0000 O 0 0 0 0 0 0 0.3400 0.1700 0.0000 C 0 0 0 0 0 0 -0.6100 -0.1400 0.0000 N 0 0 0 0 0 0 -1.3500 0.5200 0.0000 C 0 0 0 0 0 0 -2.2900 0.2100 0.0000 C 0 0 0 0 0 0 -2.5100 -0.7700 0.0000 N 0 0 0 0 0 0 -3.4600 -1.0800 0.0000 C 0 0 0 0 0 0 -3.6700 -2.0500 0.0000 C 0 0 0 0 0 0 -2.9300 -2.7300 0.0000 C 0 0 0 0 0 0 -1.9700 -2.4200 0.0000 C 0 0 0 0 0 0 -1.7600 -1.4400 0.0000 C 0 0 0 0 0 0 -3.0400 0.8800 0.0000 C 0 0 0 0 0 0 -4.0100 0.6600 0.0000 O 0 0 0 0 0 0 -4.5200 1.5300 0.0000 C 0 0 0 0 0 0 -3.8400 2.2800 0.0000 C 0 0 0 0 0 0 -2.9400 1.8800 0.0000 C 0 0 0 0 0 0 2.9100 -0.1300 0.0000 C 0 0 0 0 0 0 3.2300 -1.0800 0.0000 S 0 0 0 0 0 0 4.2200 -1.0600 0.0000 C 0 0 0 0 0 0 4.5200 -0.0900 0.0000 C 0 0 0 0 0 0 3.7100 0.4600 0.0000 C 0 0 0 0 0 0 0.0500 1.9200 0.0000 C 0 0 0 0 0 0 -0.5400 2.7300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 25 1 0 2 3 2 0 3 4 1 0 3 20 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 15 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 2 0 23 24 1 0 25 26 3 0 M END > (4954) ST096617 > (4954) C19H20N4O2S > (4954) 368.459564208984 > (4954) 1/2EtOH > (4954) 62 > (4954) B > (4954) 11 > (4954) MyriaScreenII > (4954) http://myriascreen.com/ > (4954) c1(nc(c2sccc2)oc1NCC(N1CCCCC1)c1occc1)C#N > (4954) 5-[(2-(2-furyl)-2-piperidylethyl)amino]-2-(2-thienyl)-1,3-oxazole-4-carbonitri le > (4954) 6 > (4954) 4 > (4954) 4 > (4954) -4.57085990905762 > (4954) 3.20682501792908 > (4954) 2 > (4954) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 1.4500 0.9500 0.0000 C 0 0 0 0 0 0 1.1500 0.0000 0.0000 C 0 0 0 0 0 0 1.9600 -0.5900 0.0000 O 0 0 0 0 0 0 2.7600 0.0000 0.0000 C 0 0 0 0 0 0 2.4400 0.9600 0.0000 N 0 0 0 0 0 0 3.7100 -0.3000 0.0000 C 0 0 0 0 0 0 0.2000 -0.3100 0.0000 N 0 0 0 0 0 0 -0.5400 0.3500 0.0000 C 0 0 0 0 0 0 -1.4900 0.0400 0.0000 C 0 0 0 0 0 0 -2.2400 0.7100 0.0000 C 0 0 0 0 0 0 -3.2100 0.4900 0.0000 S 0 0 0 0 0 0 -3.7100 1.3600 0.0000 C 0 0 0 0 0 0 -3.0400 2.1000 0.0000 C 0 0 0 0 0 0 -2.1400 1.7100 0.0000 C 0 0 0 0 0 0 -1.7000 -0.9400 0.0000 N 0 0 0 0 0 0 -2.6200 -1.3500 0.0000 C 0 0 0 0 0 0 -2.5000 -2.3400 0.0000 C 0 0 0 0 0 0 -1.5300 -2.5600 0.0000 C 0 0 0 0 0 0 -1.0300 -1.6900 0.0000 C 0 0 0 0 0 0 0.8600 1.7500 0.0000 C 0 0 0 0 0 0 0.2600 2.5600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 15 19 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 3 0 M END > (4955) ST096619 > (4955) C15H18N4OS > (4955) 302.400268554688 > (4955) > (4955) 62 > (4955) C > (4955) 11 > (4955) MyriaScreenII > (4955) http://myriascreen.com/ > (4955) c1(c(oc(n1)C)NCC(c1sccc1)N1CCCC1)C#N > (4955) 2-methyl-5-[(2-pyrrolidinyl-2-(2-thienyl)ethyl)amino]-1,3-oxazole-4-carbonitri le > (4955) 5 > (4955) 4 > (4955) 3 > (4955) -3.89285826683044 > (4955) 1.96448135375977 > (4955) 1 > (4955) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.6500 0.9500 0.0000 C 0 0 0 0 0 0 1.6300 0.9600 0.0000 N 0 0 0 0 0 0 1.9600 0.0000 0.0000 C 0 0 0 0 0 0 1.1500 -0.5900 0.0000 O 0 0 0 0 0 0 0.3400 0.0000 0.0000 C 0 0 0 0 0 0 -0.6100 -0.3100 0.0000 N 0 0 0 0 0 0 -1.3500 0.3500 0.0000 C 0 0 0 0 0 0 -2.2900 0.0400 0.0000 C 0 0 0 0 0 0 -3.0400 0.7100 0.0000 C 0 0 0 0 0 0 -4.0200 0.4900 0.0000 S 0 0 0 0 0 0 -4.5200 1.3600 0.0000 C 0 0 0 0 0 0 -3.8400 2.1100 0.0000 C 0 0 0 0 0 0 -2.9400 1.7100 0.0000 C 0 0 0 0 0 0 -2.5100 -0.9400 0.0000 N 0 0 0 0 0 0 -3.4200 -1.3500 0.0000 C 0 0 0 0 0 0 -3.3100 -2.3400 0.0000 C 0 0 0 0 0 0 -2.3300 -2.5600 0.0000 C 0 0 0 0 0 0 -1.8300 -1.6900 0.0000 C 0 0 0 0 0 0 2.9100 -0.3000 0.0000 C 0 0 0 0 0 0 3.2300 -1.2500 0.0000 O 0 0 0 0 0 0 4.2200 -1.2400 0.0000 C 0 0 0 0 0 0 4.5200 -0.2600 0.0000 C 0 0 0 0 0 0 3.7100 0.2900 0.0000 C 0 0 0 0 0 0 0.0500 1.7500 0.0000 C 0 0 0 0 0 0 -0.5400 2.5600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 24 1 0 2 3 2 0 3 4 1 0 3 19 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 18 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 22 23 1 0 24 25 3 0 M END > (4956) ST096620 > (4956) C18H18N4O2S > (4956) 354.432678222656 > (4956) > (4956) 62 > (4956) D > (4956) 11 > (4956) MyriaScreenII > (4956) http://myriascreen.com/ > (4956) c1(nc(c2occc2)oc1NCC(c1sccc1)N1CCCC1)C#N > (4956) 2-(2-furyl)-5-[(2-pyrrolidinyl-2-(2-thienyl)ethyl)amino]-1,3-oxazole-4-carboni trile > (4956) 6 > (4956) 4 > (4956) 4 > (4956) -4.31502723693848 > (4956) 2.68491625785828 > (4956) 2 > (4956) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.9700 1.1200 0.0000 C 0 0 0 0 0 0 1.9600 1.1400 0.0000 N 0 0 0 0 0 0 2.2800 0.1700 0.0000 C 0 0 0 0 0 0 1.4800 -0.4200 0.0000 O 0 0 0 0 0 0 0.6700 0.1700 0.0000 C 0 0 0 0 0 0 -0.2800 -0.1400 0.0000 N 0 0 0 0 0 0 -1.0300 0.5200 0.0000 C 0 0 0 0 0 0 -1.9700 0.2100 0.0000 C 0 0 0 0 0 0 -2.1800 -0.7700 0.0000 N 0 0 0 0 0 0 -3.1300 -1.0800 0.0000 C 0 0 0 0 0 0 -3.3400 -2.0500 0.0000 C 0 0 0 0 0 0 -2.6100 -2.7300 0.0000 C 0 0 0 0 0 0 -1.6500 -2.4200 0.0000 C 0 0 0 0 0 0 -1.4300 -1.4400 0.0000 C 0 0 0 0 0 0 -2.7200 0.8800 0.0000 C 0 0 0 0 0 0 -3.6900 0.6600 0.0000 O 0 0 0 0 0 0 -4.1900 1.5300 0.0000 C 0 0 0 0 0 0 -3.5200 2.2800 0.0000 C 0 0 0 0 0 0 -2.6100 1.8800 0.0000 C 0 0 0 0 0 0 3.2300 -0.1300 0.0000 C 0 0 0 0 0 0 3.9700 0.5500 0.0000 C 0 0 0 0 0 0 3.4600 -1.1000 0.0000 C 0 0 0 0 0 0 4.1900 -0.3900 0.0000 C 0 0 0 0 0 0 0.3800 1.9200 0.0000 C 0 0 0 0 0 0 -0.2200 2.7300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 24 1 0 2 3 2 0 3 4 1 0 3 20 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 15 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 1 0 20 22 1 0 20 23 1 0 24 25 3 0 M END > (4957) ST096621 > (4957) C19H26N4O2 > (4957) 342.441192626953 > (4957) > (4957) 62 > (4957) E > (4957) 11 > (4957) MyriaScreenII > (4957) http://myriascreen.com/ > (4957) c1(nc(C(C)(C)C)oc1NCC(N1CCCCC1)c1occc1)C#N > (4957) 2-(tert-butyl)-5-[(2-(2-furyl)-2-piperidylethyl)amino]-1,3-oxazole-4-carbonitr ile > (4957) 6 > (4957) 4 > (4957) 3 > (4957) -4.58100366592407 > (4957) 3.43712759017944 > (4957) 2 > (4957) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.6500 1.1200 0.0000 C 0 0 0 0 0 0 1.6300 1.1400 0.0000 N 0 0 0 0 0 0 1.9600 0.1700 0.0000 C 0 0 0 0 0 0 1.1500 -0.4200 0.0000 O 0 0 0 0 0 0 0.3400 0.1700 0.0000 C 0 0 0 0 0 0 -0.6100 -0.1400 0.0000 N 0 0 0 0 0 0 -1.3500 0.5200 0.0000 C 0 0 0 0 0 0 -2.2900 0.2100 0.0000 C 0 0 0 0 0 0 -2.5100 -0.7700 0.0000 N 0 0 0 0 0 0 -3.4600 -1.0800 0.0000 C 0 0 0 0 0 0 -3.6700 -2.0500 0.0000 C 0 0 0 0 0 0 -2.9300 -2.7300 0.0000 C 0 0 0 0 0 0 -1.9700 -2.4200 0.0000 C 0 0 0 0 0 0 -1.7600 -1.4400 0.0000 C 0 0 0 0 0 0 -3.0400 0.8800 0.0000 C 0 0 0 0 0 0 -4.0100 0.6600 0.0000 O 0 0 0 0 0 0 -4.5200 1.5300 0.0000 C 0 0 0 0 0 0 -3.8400 2.2800 0.0000 C 0 0 0 0 0 0 -2.9400 1.8800 0.0000 C 0 0 0 0 0 0 2.9100 -0.1300 0.0000 C 0 0 0 0 0 0 3.2300 -1.0800 0.0000 O 0 0 0 0 0 0 4.2200 -1.0600 0.0000 C 0 0 0 0 0 0 4.5200 -0.0900 0.0000 C 0 0 0 0 0 0 3.7100 0.4600 0.0000 C 0 0 0 0 0 0 0.0500 1.9200 0.0000 C 0 0 0 0 0 0 -0.5400 2.7300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 25 1 0 2 3 2 0 3 4 1 0 3 20 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 15 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 2 0 23 24 1 0 25 26 3 0 M END > (4958) ST096622 > (4958) C19H20N4O3 > (4958) 352.392974853516 > (4958) 1/2EtOH > (4958) 62 > (4958) F > (4958) 11 > (4958) MyriaScreenII > (4958) http://myriascreen.com/ > (4958) c1(nc(c2occc2)oc1NCC(N1CCCCC1)c1occc1)C#N > (4958) 2-(2-furyl)-5-[(2-(2-furyl)-2-piperidylethyl)amino]-1,3-oxazole-4-carbonitrile > (4958) 7 > (4958) 4 > (4958) 4 > (4958) -4.31116199493408 > (4958) 2.66732335090637 > (4958) 3 > (4958) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 22 0 0 0 0 0 0 0 0999 V2000 0.1500 -0.8400 0.0000 C 0 0 0 0 0 0 -0.1600 0.1000 0.0000 C 0 0 0 0 0 0 0.4300 0.9100 0.0000 O 0 0 0 0 0 0 -0.1600 1.7200 0.0000 C 0 0 0 0 0 0 -1.1100 1.4100 0.0000 C 0 0 0 0 0 0 -1.1100 0.4100 0.0000 C 0 0 0 0 0 0 -1.9700 -0.0900 0.0000 C 0 0 0 0 0 0 -2.8300 0.4100 0.0000 C 0 0 0 0 0 0 -2.8300 1.4100 0.0000 C 0 0 0 0 0 0 -1.9700 1.9100 0.0000 C 0 0 0 0 0 0 0.1500 2.6700 0.0000 O 0 0 0 0 0 0 -0.4300 -1.6600 0.0000 C 0 0 0 0 0 0 0.1500 -2.4600 0.0000 N 0 0 0 0 0 0 1.0900 -2.1600 0.0000 C 0 0 0 0 0 0 1.0900 -1.1500 0.0000 C 0 0 0 0 0 0 1.9600 -0.6500 0.0000 C 0 0 0 0 0 0 2.8300 -1.1500 0.0000 C 0 0 0 0 0 0 2.8300 -2.1600 0.0000 C 0 0 0 0 0 0 1.9600 -2.6700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 15 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 1 0 4 11 2 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (4959) ST096623 > (4959) C16H11NO2 > (4959) 249.26887512207 > (4959) > (4959) 62 > (4959) G > (4959) 11 > (4959) MyriaScreenII > (4959) http://myriascreen.com/ > (4959) c1(C2OC(=O)c3c2cccc3)c[nH]c2c1cccc2 > (4959) 3-indol-3-yl-3-hydroisobenzofuran-1-one > (4959) 3 > (4959) 4 > (4959) 1 > (4959) -4.46942281723022 > (4959) 4.51966571807861 > (4959) 2 > (4959) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 1.2600 -0.4400 0.0000 N 0 0 0 0 0 0 0.2900 -0.4100 0.0000 C 0 0 0 0 0 0 -0.0600 -1.3600 0.0000 N 0 0 0 0 0 0 0.7400 -1.9700 0.0000 S 0 0 0 0 0 0 1.5500 -1.4100 0.0000 C 0 0 0 0 0 0 2.5000 -1.7400 0.0000 N 0 0 0 0 0 0 -0.2900 0.4100 0.0000 C 0 0 0 0 0 0 -1.2800 0.4400 0.0000 S 0 0 0 0 0 0 -1.5600 1.4000 0.0000 C 0 0 0 0 0 0 -0.7400 1.9700 0.0000 C 0 0 0 0 0 0 0.0600 1.3700 0.0000 C 0 0 0 0 0 0 -2.5000 1.7400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 M END > (4960) ST096630 > (4960) C7H7N3S2 > (4960) 197.284805297852 > (4960) > (4960) 62 > (4960) H > (4960) 11 > (4960) MyriaScreenII > (4960) http://myriascreen.com/ > (4960) n1c(nsc1N)c1sc(C)cc1 > (4960) 3-(5-methyl-2-thienyl)-1,2,4-thiadiazole-5-ylamine > (4960) 3 > (4960) 4 > (4960) 1 > (4960) -3.29217863082886 > (4960) 2.11742305755615 > (4960) 0 > (4960) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.9500 -0.9000 0.0000 N 0 0 0 0 0 0 -0.0400 -0.3700 0.0000 N 0 0 0 0 0 0 -0.0400 0.3800 0.0000 C 0 0 0 0 0 0 -1.7600 0.3800 0.0000 C 0 0 0 0 0 0 -1.7600 -0.4400 0.0000 C 0 0 0 0 0 0 -2.3300 -1.0300 0.0000 C 0 0 0 0 0 0 -2.2600 0.8800 0.0000 N 0 0 0 0 0 0 -3.1500 0.6400 0.0000 O 0 0 0 0 0 0 -2.0200 1.7700 0.0000 O 0 0 0 0 0 0 0.4400 0.8600 0.0000 C 0 0 0 0 0 0 1.7600 0.8600 0.0000 C 0 0 0 0 0 0 2.2300 0.0600 0.0000 N 0 0 0 0 0 0 3.1500 0.0600 0.0000 C 0 0 0 0 0 0 2.3400 1.7000 0.0000 C 0 0 0 0 0 0 -0.9500 -1.7700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 9 2 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 1 0 M CHG 2 7 1 8 -1 M END > (4961) S928690 > (4961) C9H14N4O2 > (4961) 210.235916137695 > (4961) > (4961) 63 > (4961) A > (4961) 2 > (4961) MyriaScreenII > (4961) http://myriascreen.com/ > (4961) n1(nc(c(c1C)[N+]([O-])=O)/C=C/N(C)C)C > (4961) [(1Z)-2-(1,5-dimethyl-4-nitropyrazol-3-yl)vinyl]dimethylamine > (4961) 6 > (4961) 4 > (4961) 1 > (4961) -3.48155450820923 > (4961) 1.90798497200012 > (4961) 2 > (4961) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 0.8600 0.2300 0.0000 C 0 0 0 0 0 0 0.4600 -0.4400 0.0000 C 0 0 0 0 0 0 -0.3200 -0.4400 0.0000 C 0 0 0 0 0 0 -0.7000 0.2300 0.0000 C 0 0 0 0 0 0 -0.3200 0.9000 0.0000 C 0 0 0 0 0 0 0.4600 0.9000 0.0000 C 0 0 0 0 0 0 -1.3900 0.2300 0.0000 C 0 0 0 0 0 0 -2.5200 -0.0900 0.0000 C 0 0 0 0 0 0 -3.6400 0.2300 0.0000 N 0 0 0 0 0 0 -2.5200 -0.9000 0.0000 C 0 0 0 0 0 0 -1.3900 -0.9000 0.0000 N 0 0 0 0 0 0 1.3900 0.2300 0.0000 C 0 0 0 0 0 0 2.5200 -0.0900 0.0000 C 0 0 0 0 0 0 3.6400 0.2300 0.0000 N 0 0 0 0 0 0 2.5200 -0.9000 0.0000 C 0 0 0 0 0 0 3.6400 -0.9000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 12 2 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 1 0 7 8 1 0 7 10 1 0 8 9 3 0 10 11 3 0 12 13 1 0 12 15 1 0 13 14 3 0 15 16 3 0 M END > (4962) S929751 > (4962) C12H8N4 > (4962) 208.222473144531 > (4962) > (4962) 63 > (4962) B > (4962) 2 > (4962) MyriaScreenII > (4962) http://myriascreen.com/ > (4962) C1(/CC\C(CC1)=C(/C#N)C#N)=C(/C#N)C#N > (4962) [4-(dicyanomethylene)cyclohexylidene]methane-1,1-dicarbonitrile > (4962) 4 > (4962) 4 > (4962) 0 > (4962) -3.12340021133423 > (4962) 0.725150525569916 > (4962) 0 > (4962) 0 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 1.0600 -0.9500 0.0000 C 0 0 0 0 0 0 1.3700 0.0000 0.0000 C 0 0 0 0 0 0 1.0600 0.9500 0.0000 C 0 0 0 0 0 0 0.2500 1.5400 0.0000 C 0 0 0 0 0 0 -0.7500 1.5400 0.0000 C 0 0 0 0 0 0 -1.5600 0.9500 0.0000 C 0 0 0 0 0 0 -1.8700 0.0000 0.0000 C 0 0 0 0 0 0 -1.5600 -0.9500 0.0000 C 0 0 0 0 0 0 -0.7500 -1.5300 0.0000 C 0 0 0 0 0 0 0.2500 -1.5300 0.0000 N 0 0 0 0 0 0 1.8700 -1.5400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 M END > (4963) S929964 > (4963) C9H17NO > (4963) 155.240127563477 > (4963) > (4963) 63 > (4963) C > (4963) 2 > (4963) MyriaScreenII > (4963) http://myriascreen.com/ > (4963) C1(CCCCCCCCN1)=O > (4963) azaperhydroecin-2-one > (4963) 2 > (4963) 4 > (4963) 0 > (4963) -3.19361972808838 > (4963) 1.68770885467529 > (4963) 1 > (4963) 1 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7700 -0.6300 0.0000 S 0 0 0 0 0 0 0.1800 -0.9400 0.0000 C 0 0 0 0 0 0 0.7700 -0.1200 0.0000 C 0 0 0 0 0 0 0.1800 0.6700 0.0000 C 0 0 0 0 0 0 -0.7700 0.3700 0.0000 C 0 0 0 0 0 0 0.5000 1.6300 0.0000 O 0 0 0 0 0 0 1.7700 -0.1000 0.0000 O 0 0 0 0 0 0 -0.7700 -1.6300 0.0000 O 0 0 0 0 0 0 -1.7700 -0.6300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 2 0 1 9 2 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 1 0 M END > (4964) S932418 > (4964) C4H8O4S > (4964) 152.171127319336 > (4964) > (4964) 63 > (4964) D > (4964) 2 > (4964) MyriaScreenII > (4964) http://myriascreen.com/ > (4964) S1(CC(O)C(C1)O)(=O)=O > (4964) (3R,4R)-3,4-dihydroxythiolane-1,1-dione > (4964) 4 > (4964) 4 > (4964) 0 > (4964) -1.42183899879456 > (4964) -3.34199595451355 > (4964) 4 > (4964) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 1.9200 0.2700 0.0000 C 0 0 0 0 0 0 0.9300 0.4200 0.0000 C 0 0 0 0 0 0 0.3100 -0.3600 0.0000 N 0 0 0 0 0 0 -0.6800 -0.2200 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.3000 -0.8600 0.0000 C 0 0 0 0 0 0 -3.0600 -1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.9600 0.0000 N 0 0 0 0 0 0 -3.6600 0.0000 0.0000 C 0 0 0 0 0 0 -2.6700 0.0700 0.0000 N 0 0 0 0 0 0 -1.0500 0.7100 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 O 0 0 0 0 0 0 0.5700 1.3500 0.0000 O 0 0 0 0 0 0 2.2800 -0.6600 0.0000 C 0 0 0 0 0 0 3.2700 -0.8100 0.0000 C 0 0 0 0 0 0 3.9000 -0.0200 0.0000 C 0 0 0 0 0 0 3.5300 0.9100 0.0000 C 0 0 0 0 0 0 2.5400 1.0500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 18 1 0 2 3 1 0 2 13 2 0 3 4 1 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 2 0 11 12 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (4965) S933317 > (4965) C13H15N3O2 > (4965) 245.281112670898 > (4965) > (4965) 63 > (4965) E > (4965) 2 > (4965) MyriaScreenII > (4965) http://myriascreen.com/ > (4965) c1(C(NC(Cc2c[nH]cn2)CO)=O)ccccc1 > (4965) N-[(1S)-2-hydroxy-1-(imidazol-4-ylmethyl)ethyl]benzamide > (4965) 5 > (4965) 4 > (4965) 4 > (4965) -3.15627455711365 > (4965) 0.930723786354065 > (4965) 2 > (4965) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 0.8600 0.0300 0.0000 C 0 0 0 0 0 0 0.8500 -0.9700 0.0000 C 0 0 0 0 0 0 -0.0200 -1.4600 0.0000 N 0 0 0 0 0 0 -0.8800 -0.9400 0.0000 C 0 0 0 0 0 0 -0.8700 0.0600 0.0000 C 0 0 0 0 0 0 0.0000 0.5400 0.0000 S 0 0 0 0 0 0 -1.7200 0.5700 0.0000 C 0 0 0 0 0 0 -2.6000 0.0900 0.0000 C 0 0 0 0 0 0 -2.6200 -0.9100 0.0000 C 0 0 0 0 0 0 -1.7600 -1.4300 0.0000 C 0 0 0 0 0 0 -3.5000 -1.3900 0.0000 Cl 0 0 0 0 0 0 1.7100 -1.4800 0.0000 C 0 0 0 0 0 0 2.5800 -0.9900 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 1.7400 0.5200 0.0000 C 0 0 0 0 0 0 3.4800 0.4800 0.0000 O 0 0 0 0 0 0 3.5000 1.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 M END > (4966) S935123 > (4966) C13H10ClNOS > (4966) 263.747253417969 > (4966) > (4966) 63 > (4966) F > (4966) 2 > (4966) MyriaScreenII > (4966) http://myriascreen.com/ > (4966) c12c(Nc3c(S1)ccc(c3)Cl)ccc(c2)OC > (4966) 2-chloro-7-methoxyphenothiazine > (4966) 2 > (4966) 4 > (4966) 1 > (4966) -4.41568803787231 > (4966) 4.46112251281738 > (4966) 1 > (4966) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7300 -0.8000 0.0000 C 0 0 0 0 0 0 0.2300 -0.4900 0.0000 C 0 0 0 0 0 0 0.4400 0.4900 0.0000 N 0 0 0 0 0 0 1.3900 0.7900 0.0000 C 0 0 0 0 0 0 1.7000 -0.1600 0.0000 C 0 0 0 0 0 0 1.0800 1.7500 0.0000 C 0 0 0 0 0 0 2.3500 1.1100 0.0000 C 0 0 0 0 0 0 0.9700 -1.1600 0.0000 O 0 0 0 0 0 0 -1.5400 -0.2100 0.0000 C 0 0 0 0 0 0 -2.3500 -0.8100 0.0000 C 0 0 0 0 0 0 -2.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -1.0300 -1.7400 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 12 1 0 2 3 1 0 2 8 2 0 3 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 9 10 1 0 10 11 2 0 11 12 1 0 M END > (4967) S936715 > (4967) C9H13NOS > (4967) 183.274353027344 > (4967) > (4967) 63 > (4967) G > (4967) 2 > (4967) MyriaScreenII > (4967) http://myriascreen.com/ > (4967) c1(C(NC(C)(C)C)=O)cccs1 > (4967) N-(tert-butyl)-2-thienylcarboxamide > (4967) 2 > (4967) 4 > (4967) 1 > (4967) -3.53934669494629 > (4967) 2.6709897518158 > (4967) 1 > (4967) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.0100 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0.8600 -1.2700 0.0000 C 0 0 0 0 0 0 1.7300 -0.7800 0.0000 C 0 0 0 0 0 0 1.7400 0.2200 0.0000 C 0 0 0 0 0 0 0.8800 0.7300 0.0000 C 0 0 0 0 0 0 0.8400 -2.2700 0.0000 O 0 0 0 0 0 0 -0.8800 -1.2400 0.0000 C 0 0 0 0 0 0 -1.7400 -0.7200 0.0000 C 0 0 0 0 0 0 -1.7200 0.2800 0.0000 C 0 0 0 0 0 0 -0.8400 0.7600 0.0000 C 0 0 0 0 0 0 -0.8200 1.7600 0.0000 O 0 0 0 0 0 0 -1.6700 2.2700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 M END > (4968) S937266 > (4968) C11H14O2 > (4968) 178.23095703125 > (4968) > (4968) 63 > (4968) H > (4968) 2 > (4968) MyriaScreenII > (4968) http://myriascreen.com/ > (4968) c12c(C(CCC2)O)cccc1OC > (4968) 5-methoxy-1,2,3,4-tetrahydronaphthol > (4968) 2 > (4968) 4 > (4968) 2 > (4968) -3.57542204856873 > (4968) 2.77787351608276 > (4968) 2 > (4968) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 0.0100 0.1300 0.0000 C 0 0 0 0 0 0 -0.9900 0.1300 0.0000 C 0 0 0 0 0 0 -1.3000 1.0900 0.0000 N 0 0 0 0 0 0 -0.4900 1.6700 0.0000 N 0 0 0 0 0 0 0.3200 1.0900 0.0000 C 0 0 0 0 0 0 1.2700 1.4000 0.0000 C 0 0 0 0 0 0 -1.5800 -0.6800 0.0000 C 0 0 0 0 0 0 0.6000 -0.6800 0.0000 N 0 0 0 0 0 0 0.4400 -1.6700 0.0000 O 0 0 0 0 0 0 1.5800 -0.8400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 8 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 8 9 2 0 8 10 1 0 M CHG 2 8 1 10 -1 M END > (4969) S939455 > (4969) C5H7N3O2 > (4969) 141.129592895508 > (4969) > (4969) 63 > (4969) A > (4969) 3 > (4969) MyriaScreenII > (4969) http://myriascreen.com/ > (4969) c1(c(n[nH]c1C)C)[N+](=O)[O-] > (4969) 3,5-dimethyl-4-nitropyrazole > (4969) 5 > (4969) 4 > (4969) 0 > (4969) -2.71934509277344 > (4969) 1.21963357925415 > (4969) 2 > (4969) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.0100 -0.3700 0.0000 C 0 0 0 0 0 0 -0.9900 -0.3700 0.0000 C 0 0 0 0 0 0 -1.3000 0.5900 0.0000 C 0 0 0 0 0 0 -0.4900 1.1700 0.0000 N 0 0 0 0 0 0 0.3200 0.5900 0.0000 N 0 0 0 0 0 0 -0.4900 2.1700 0.0000 C 0 0 0 0 0 0 -1.5800 -1.1800 0.0000 C 0 0 0 0 0 0 -1.1800 -2.0900 0.0000 C 0 0 0 0 0 0 0.6000 -1.1800 0.0000 N 0 0 0 0 0 0 0.4400 -2.1700 0.0000 O 0 0 0 0 0 0 1.5800 -1.3400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 1 0 4 6 1 0 7 8 1 0 9 10 2 0 9 11 1 0 M CHG 2 9 1 11 -1 M END > (4970) S940372 > (4970) C6H9N3O2 > (4970) 155.156478881836 > (4970) > (4970) 63 > (4970) B > (4970) 3 > (4970) MyriaScreenII > (4970) http://myriascreen.com/ > (4970) c1(c(cn(n1)C)CC)[N+](=O)[O-] > (4970) 4-ethyl-1-methyl-3-nitropyrazole > (4970) 5 > (4970) 4 > (4970) 1 > (4970) -3.04210257530212 > (4970) 1.52318727970123 > (4970) 2 > (4970) 0 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 -0.1700 -0.3600 0.0000 C 0 0 0 0 0 0 -0.9700 0.2100 0.0000 C 0 0 0 0 0 0 -1.7700 -0.3600 0.0000 C 0 0 0 0 0 0 -1.4600 -1.3100 0.0000 N 0 0 0 0 0 0 -0.4700 -1.3100 0.0000 N 0 0 0 0 0 0 -0.9700 1.2000 0.0000 C 0 0 0 0 0 0 0.8900 -0.0100 0.0000 C 0 0 0 0 0 0 1.3300 0.8700 0.0000 O 0 0 0 0 0 0 0.4500 1.3100 0.0000 C 0 0 0 0 0 0 1.7700 -0.4600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 7 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 1 0 7 8 1 0 7 10 2 0 8 9 1 0 M END > (4971) S940550 > (4971) C6H8N2O2 > (4971) 140.141799926758 > (4971) > (4971) 63 > (4971) C > (4971) 3 > (4971) MyriaScreenII > (4971) http://myriascreen.com/ > (4971) c1(c(c[nH]n1)C)C(OC)=O > (4971) methyl 4-methylpyrazole-3-carboxylate > (4971) 4 > (4971) 4 > (4971) 2 > (4971) -2.6293408870697 > (4971) 0.76674610376358 > (4971) 2 > (4971) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -0.4700 0.7400 0.0000 C 0 0 0 0 0 0 0.4800 1.0500 0.0000 N 0 0 0 0 0 0 0.7800 2.0100 0.0000 C 0 0 0 0 0 0 1.7900 2.0100 0.0000 C 0 0 0 0 0 0 2.0900 1.0600 0.0000 C 0 0 0 0 0 0 1.2900 0.4700 0.0000 N 0 0 0 0 0 0 -0.7800 -0.2200 0.0000 C 0 0 0 0 0 0 -1.7800 -0.2200 0.0000 C 0 0 0 0 0 0 -2.0900 0.7400 0.0000 N 0 0 0 0 0 0 -1.2800 1.3200 0.0000 N 0 0 0 0 0 0 -0.2000 -1.0200 0.0000 N 0 0 0 0 0 0 -0.3500 -2.0100 0.0000 O 0 0 0 0 0 0 0.7900 -1.1800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 10 1 0 2 3 1 0 2 6 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 1 0 7 11 1 0 8 9 2 0 9 10 1 0 11 12 2 0 11 13 1 0 M CHG 2 11 1 13 -1 M END > (4972) S941158 > (4972) C6H5N5O2 > (4972) 179.138198852539 > (4972) > (4972) 63 > (4972) D > (4972) 3 > (4972) MyriaScreenII > (4972) http://myriascreen.com/ > (4972) c1(n2cccn2)c(cn[nH]1)[N+](=O)[O-] > (4972) (4-nitropyrazol-5-yl)pyrazole > (4972) 7 > (4972) 4 > (4972) 0 > (4972) -2.62564706802368 > (4972) 0.372347384691238 > (4972) 2 > (4972) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 1.0700 1.2300 0.0000 C 0 0 0 0 0 0 1.0700 0.2100 0.0000 C 0 0 0 0 0 0 0.1900 -0.3000 0.0000 C 0 0 0 0 0 0 -0.6900 0.2100 0.0000 C 0 0 0 0 0 0 -0.6900 1.2300 0.0000 C 0 0 0 0 0 0 0.1900 1.7500 0.0000 C 0 0 0 0 0 0 -1.5800 1.7400 0.0000 C 0 0 0 0 0 0 -1.9900 -0.5300 0.0000 C 0 0 0 0 0 0 -2.2600 -1.5200 0.0000 O 0 0 0 0 0 0 -1.2700 -1.7800 0.0000 C 0 0 0 0 0 0 -1.5400 -2.7700 0.0000 C 0 0 0 0 0 0 -2.9800 -0.2700 0.0000 O 0 0 0 0 0 0 0.5800 -0.7700 0.0000 C 0 0 0 0 0 0 -0.2100 -0.7600 0.0000 C 0 0 0 0 0 0 1.9600 1.7500 0.0000 O 0 0 0 0 0 0 2.8400 1.2400 0.0000 C 0 0 0 0 0 0 3.3500 2.1200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 15 1 0 2 3 1 0 3 4 1 0 3 13 1 0 3 14 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 1 0 15 16 1 0 16 17 1 0 M END > (4973) S941506 > (4973) C14H22O3 > (4973) 238.326873779297 > (4973) > (4973) 63 > (4973) E > (4973) 3 > (4973) MyriaScreenII > (4973) http://myriascreen.com/ > (4973) C=1(CC(C(=C(C1)C)C(OCC)=O)(C)C)OCC > (4973) ethyl 4-ethoxy-2,6,6-trimethylcyclohexa-1,3-dienecarboxylate > (4973) 3 > (4973) 4 > (4973) 5 > (4973) -4.43361139297485 > (4973) 4.41136646270752 > (4973) 3 > (4973) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.5000 1.1600 0.0000 C 0 0 0 0 0 0 -0.5000 1.1600 0.0000 C 0 0 0 0 0 0 -0.8100 0.2100 0.0000 C 0 0 0 0 0 0 0.0000 -0.3800 0.0000 O 0 0 0 0 0 0 0.8100 0.2100 0.0000 C 0 0 0 0 0 0 1.6800 -0.2900 0.0000 C 0 0 0 0 0 0 2.5400 0.2100 0.0000 C 0 0 0 0 0 0 1.1800 -1.1600 0.0000 O 0 0 0 0 0 0 2.1700 -1.1600 0.0000 C 0 0 0 0 0 0 -1.0700 -0.7600 0.0000 C 0 0 0 0 0 0 -1.6800 0.7100 0.0000 C 0 0 0 0 0 0 -2.5400 0.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 3 10 1 0 3 11 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 11 12 2 0 M END > (4974) S941662 > (4974) C10H18O2 > (4974) 170.251724243164 > (4974) > (4974) 63 > (4974) F > (4974) 3 > (4974) MyriaScreenII > (4974) http://myriascreen.com/ > (4974) C1CC(OC1C(C)(O)C)(C)C=C > (4974) 2-(5-methyl-5-vinyloxolan-2-yl)propan-2-ol > (4974) 2 > (4974) 4 > (4974) 3 > (4974) -3.50143599510193 > (4974) 2.61706399917603 > (4974) 2 > (4974) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 0.4500 -0.0700 0.0000 C 0 0 0 0 0 0 1.3400 -0.5800 0.0000 C 0 0 0 0 0 0 1.3400 -1.6100 0.0000 C 0 0 0 0 0 0 0.4500 -2.1200 0.0000 C 0 0 0 0 0 0 -0.4400 -1.6100 0.0000 C 0 0 0 0 0 0 -0.4400 -0.5800 0.0000 C 0 0 0 0 0 0 2.2400 -1.6000 0.0000 C 0 0 0 0 0 0 1.7100 -2.3900 0.0000 C 0 0 0 0 0 0 2.2300 -0.0700 0.0000 O 0 0 0 0 0 0 -0.0400 0.7200 0.0000 C 0 0 0 0 0 0 -1.0500 0.5400 0.0000 C 0 0 0 0 0 0 -1.2300 1.5500 0.0000 C 0 0 0 0 0 0 -0.6400 2.3900 0.0000 O 0 0 0 0 0 0 -2.2400 1.3700 0.0000 O 0 0 0 0 0 0 1.1800 0.6400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 1 0 1 15 1 0 2 3 1 0 2 9 2 0 3 4 1 0 3 7 1 0 3 8 1 0 4 5 1 0 5 6 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 M END > (4975) S942189 > (4975) C12H20O3 > (4975) 212.289001464844 > (4975) > (4975) 63 > (4975) G > (4975) 3 > (4975) MyriaScreenII > (4975) http://myriascreen.com/ > (4975) C1(C(CCC(O)=O)(CCCC1(C)C)C)=O > (4975) 3-(1,3,3-trimethyl-2-oxocyclohexyl)propanoic acid > (4975) 3 > (4975) 4 > (4975) 4 > (4975) -3.67597508430481 > (4975) 2.77846240997314 > (4975) 3 > (4975) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.1100 -0.7500 0.0000 C 0 0 0 0 0 0 -0.9800 -0.2500 0.0000 C 0 0 0 0 0 0 -1.8400 -0.7500 0.0000 C 0 0 0 0 0 0 -1.8400 -1.7500 0.0000 C 0 0 0 0 0 0 -0.9800 -2.2500 0.0000 C 0 0 0 0 0 0 -0.1100 -1.7500 0.0000 C 0 0 0 0 0 0 0.7500 -2.2500 0.0000 C 0 0 0 0 0 0 -1.6000 0.5300 0.0000 C 0 0 0 0 0 0 -0.6800 0.5300 0.0000 C 0 0 0 0 0 0 1.0400 -1.0500 0.0000 C 0 0 0 0 0 0 1.3700 -0.1100 0.0000 C 0 0 0 0 0 0 2.3100 -0.4500 0.0000 C 0 0 0 0 0 0 2.7400 -1.3500 0.0000 C 0 0 0 0 0 0 2.6400 0.4900 0.0000 O 0 0 0 0 0 0 0.5900 -0.0500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 1 0 1 15 1 0 2 3 1 0 2 8 1 0 2 9 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 10 11 3 0 11 12 1 0 12 13 1 0 12 14 1 0 M END > (4976) S942197 > (4976) C13H22O2 > (4976) 210.316482543945 > (4976) > (4976) 63 > (4976) H > (4976) 3 > (4976) MyriaScreenII > (4976) http://myriascreen.com/ > (4976) C1(C(C(CCC1)C)(C#CC(C)O)O)(C)C > (4976) 1-(3-hydroxybut-1-ynyl)-2,2,6-trimethylcyclohexan-1-ol > (4976) 2 > (4976) 4 > (4976) 2 > (4976) -3.82415699958801 > (4976) 3.25308227539063 > (4976) 2 > (4976) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -0.3000 0.7800 0.0000 C 0 0 0 0 0 0 0.5000 0.2100 0.0000 C 0 0 0 0 0 0 0.1900 -0.7400 0.0000 C 0 0 0 0 0 0 -0.8000 -0.7400 0.0000 N 0 0 0 0 0 0 -1.1000 0.2100 0.0000 C 0 0 0 0 0 0 -2.0400 0.5200 0.0000 C 0 0 0 0 0 0 0.8400 -1.6200 0.0000 C 0 0 0 0 0 0 1.8100 -1.7800 0.0000 N 0 0 0 0 0 0 1.9600 -0.8100 0.0000 C 0 0 0 0 0 0 2.3900 -2.5800 0.0000 C 0 0 0 0 0 0 0.6800 -2.6000 0.0000 O 0 0 0 0 0 0 1.4300 0.5200 0.0000 C 0 0 0 0 0 0 -0.3000 1.9000 0.0000 C 0 0 0 0 0 0 -1.0000 2.6000 0.0000 O 0 0 0 0 0 0 -1.6900 1.9000 0.0000 C 0 0 0 0 0 0 -2.3900 2.6000 0.0000 C 0 0 0 0 0 0 0.3900 2.6000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 13 1 0 2 3 2 0 2 12 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 1 0 7 11 2 0 8 9 1 0 8 10 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 1 0 M END > (4977) S943436 > (4977) C12H18N2O3 > (4977) 238.286605834961 > (4977) > (4977) 63 > (4977) A > (4977) 4 > (4977) MyriaScreenII > (4977) http://myriascreen.com/ > (4977) c1(c(c(C(N(C)C)=O)[nH]c1C)C)C(OCC)=O > (4977) ethyl 5-(N,N-dimethylcarbamoyl)-2,4-dimethylpyrrole-3-carboxylate > (4977) 5 > (4977) 4 > (4977) 4 > (4977) -3.71403193473816 > (4977) 2.41186618804932 > (4977) 3 > (4977) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.4800 0.8700 0.0000 C 0 0 0 0 0 0 -2.4800 1.7500 0.0000 O 0 0 0 0 0 0 -1.9500 0.3700 0.0000 C 0 0 0 0 0 0 -0.8200 0.3700 0.0000 C 0 0 0 0 0 0 -0.3900 -0.4100 0.0000 N 0 0 0 0 0 0 -0.8500 -1.2200 0.0000 C 0 0 0 0 0 0 -0.5000 -1.7500 0.0000 O 0 0 0 0 0 0 -1.9500 -1.2200 0.0000 C 0 0 0 0 0 0 0.3900 -0.4100 0.0000 C 0 0 0 0 0 0 0.8900 0.4800 0.0000 C 0 0 0 0 0 0 1.9100 0.4800 0.0000 C 0 0 0 0 0 0 2.4500 -0.4100 0.0000 C 0 0 0 0 0 0 3.5400 -0.4100 0.0000 Cl 0 0 0 0 0 0 1.9100 -1.2900 0.0000 C 0 0 0 0 0 0 0.8900 -1.2900 0.0000 C 0 0 0 0 0 0 -3.5400 0.8700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 16 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 5 9 1 0 6 7 2 0 6 8 1 0 9 10 2 0 9 15 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 M END > (4978) S945102 > (4978) C11H10ClNO3 > (4978) 239.65803527832 > (4978) > (4978) 63 > (4978) B > (4978) 4 > (4978) MyriaScreenII > (4978) http://myriascreen.com/ > (4978) C(=O)(C1CN(C(=O)C1)c1ccc(Cl)cc1)O > (4978) 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid > (4978) 4 > (4978) 4 > (4978) 2 > (4978) -3.20391726493835 > (4978) 1.19792783260345 > (4978) 3 > (4978) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.0800 -1.5200 0.0000 C 0 0 0 0 0 0 0.8200 -0.2300 0.0000 C 0 0 0 0 0 0 0.3200 0.6300 0.0000 C 0 0 0 0 0 0 1.1700 1.1200 0.0000 C 0 0 0 0 0 0 0.6700 1.9800 0.0000 C 0 0 0 0 0 0 1.5300 2.4800 0.0000 C 0 0 0 0 0 0 -0.2900 2.2300 0.0000 C 0 0 0 0 0 0 -0.2300 -2.4800 0.0000 O 0 0 0 0 0 0 -1.2200 -2.4800 0.0000 C 0 0 0 0 0 0 -1.5300 -1.5200 0.0000 C 0 0 0 0 0 0 -0.7200 -0.9500 0.0000 O 0 0 0 0 0 0 0.6200 -1.7600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 11 1 0 1 12 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > (4979) S945757 > (4979) C10H18O2 > (4979) 170.251724243164 > (4979) > (4979) 63 > (4979) C > (4979) 4 > (4979) MyriaScreenII > (4979) http://myriascreen.com/ > (4979) C1(CC\C=C(\C)C)(OCCO1)C > (4979) 2-methyl-2-(4-methylpent-3-enyl)-1,3-dioxolane > (4979) 2 > (4979) 4 > (4979) 3 > (4979) -3.58103680610657 > (4979) 2.56747555732727 > (4979) 2 > (4979) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 1.0300 0.2000 0.0000 C 0 0 0 0 0 0 0.1900 0.8200 0.0000 C 0 0 0 0 0 0 0.0200 1.9100 0.0000 C 0 0 0 0 0 0 0.9200 2.0400 0.0000 C 0 0 0 0 0 0 1.5400 1.4900 0.0000 C 0 0 0 0 0 0 1.6400 0.7300 0.0000 C 0 0 0 0 0 0 0.8200 1.7500 0.0000 C 0 0 0 0 0 0 -0.1700 1.6100 0.0000 C 0 0 0 0 0 0 0.0000 0.5100 0.0000 C 0 0 0 0 0 0 -1.0100 2.3100 0.0000 C 0 0 0 0 0 0 1.2500 -0.8600 0.0000 C 0 0 0 0 0 0 1.8500 -1.7800 0.0000 N 0 0 0 0 0 0 2.7700 -1.1800 0.0000 C 0 0 0 0 0 0 3.3700 -2.1000 0.0000 C 0 0 0 0 0 0 2.4500 -2.7000 0.0000 F 0 0 0 0 0 0 3.8700 -2.9300 0.0000 F 0 0 0 0 0 0 4.1500 -1.6200 0.0000 F 0 0 0 0 0 0 3.2000 -0.2200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 1 0 1 11 1 0 2 3 1 0 3 4 1 0 3 10 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 1 0 14 16 1 0 14 17 1 0 M END > (4980) S946834 > (4980) C13H18F3NO > (4980) 261.287261962891 > (4980) > (4980) 63 > (4980) D > (4980) 4 > (4980) MyriaScreenII > (4980) http://myriascreen.com/ > (4980) C12(CC3CC(C1)CC(C2)C3)CNC(C(F)(F)F)=O > (4980) N-(adamantanylmethyl)-2,2,2-trifluoroacetamide > (4980) 2 > (4980) 4 > (4980) 1 > (4980) -4.48352479934692 > (4980) 5.22360181808472 > (4980) 1 > (4980) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.2500 0.5300 0.0000 C 0 0 0 0 0 0 0.5800 -0.5100 0.0000 C 0 0 0 0 0 0 1.6600 -0.5100 0.0000 S 0 0 0 0 0 0 2.0000 0.5300 0.0000 C 0 0 0 0 0 0 1.1200 1.1500 0.0000 C 0 0 0 0 0 0 2.2900 -0.6400 0.0000 O 0 0 0 0 0 0 1.5900 -1.1500 0.0000 O 0 0 0 0 0 0 -0.7800 0.8600 0.0000 N 0 0 0 0 0 0 -1.5800 0.1500 0.0000 C 0 0 0 0 0 0 -1.6400 -0.9300 0.0000 C 0 0 0 0 0 0 -2.2900 0.9500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 2 3 1 0 3 4 1 0 3 6 2 0 3 7 2 0 4 5 2 0 8 9 1 0 9 10 1 0 9 11 2 0 M END > (4981) S948616 > (4981) C6H9NO3S > (4981) 175.208404541016 > (4981) > (4981) 63 > (4981) E > (4981) 4 > (4981) MyriaScreenII > (4981) http://myriascreen.com/ > (4981) C1C(C=CS1(=O)=O)NC(C)=O > (4981) N-(1,1-dioxo-3-2,3-dihydrothienyl)acetamide > (4981) 4 > (4981) 4 > (4981) 1 > (4981) -2.19012379646301 > (4981) -1.36081850528717 > (4981) 3 > (4981) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.8900 -0.7000 0.0000 N 0 0 0 0 0 0 0.0600 -0.1500 0.0000 C 0 0 0 0 0 0 0.7600 -0.5500 0.0000 C 0 0 0 0 0 0 0.7600 -1.3800 0.0000 O 0 0 0 0 0 0 1.7900 -0.5500 0.0000 O 0 0 0 0 0 0 2.3300 0.3900 0.0000 C 0 0 0 0 0 0 3.4100 0.3900 0.0000 C 0 0 0 0 0 0 0.0600 0.7400 0.0000 C 0 0 0 0 0 0 -1.8300 0.7400 0.0000 C 0 0 0 0 0 0 -1.8300 -0.1500 0.0000 C 0 0 0 0 0 0 -2.6800 -0.6400 0.0000 C 0 0 0 0 0 0 -2.4700 1.3800 0.0000 C 0 0 0 0 0 0 -3.4100 0.8400 0.0000 C 0 0 0 0 0 0 0.7600 1.1400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 1 0 2 8 2 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 8 14 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 M END > (4982) S951528 > (4982) C11H17NO2 > (4982) 195.261520385742 > (4982) > (4982) 63 > (4982) F > (4982) 4 > (4982) MyriaScreenII > (4982) http://myriascreen.com/ > (4982) [nH]1c(c(c(c1C(=O)OCC)C)CC)C > (4982) ethyl 4-ethyl-3,5-dimethylpyrrole-2-carboxylate > (4982) 3 > (4982) 4 > (4982) 4 > (4982) -3.70445227622986 > (4982) 2.99571990966797 > (4982) 2 > (4982) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -1.5700 0.8000 0.0000 C 0 0 0 0 0 0 -2.2900 0.4000 0.0000 O 0 0 0 0 0 0 -0.9200 0.4200 0.0000 C 0 0 0 0 0 0 0.9900 0.4200 0.0000 C 0 0 0 0 0 0 0.9900 -0.5400 0.0000 C 0 0 0 0 0 0 0.0400 -1.0800 0.0000 N 0 0 0 0 0 0 -0.9200 -0.5400 0.0000 C 0 0 0 0 0 0 -1.4700 -1.1500 0.0000 C 0 0 0 0 0 0 1.6700 -0.9300 0.0000 C 0 0 0 0 0 0 2.3900 -0.5200 0.0000 O 0 0 0 0 0 0 2.1900 -1.8400 0.0000 O 0 0 0 0 0 0 1.6400 -2.7900 0.0000 C 0 0 0 0 0 0 2.1800 -3.7400 0.0000 C 0 0 0 0 0 0 1.6400 0.7900 0.0000 C 0 0 0 0 0 0 2.5900 0.2400 0.0000 C 0 0 0 0 0 0 -2.1400 1.8100 0.0000 O 0 0 0 0 0 0 -1.5800 2.7500 0.0000 C 0 0 0 0 0 0 -2.1200 3.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 16 1 0 3 4 1 0 3 7 2 0 4 5 2 0 4 14 1 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 16 17 1 0 17 18 1 0 M END > (4983) S951684 > (4983) C13H19NO4 > (4983) 253.298202514648 > (4983) > (4983) 63 > (4983) G > (4983) 4 > (4983) MyriaScreenII > (4983) http://myriascreen.com/ > (4983) C(=O)(c1c(c([nH]c1C)C(=O)OCC)CC)OCC > (4983) ethyl 5-(ethoxycarbonyl)-4-ethyl-2-methylpyrrole-3-carboxylate > (4983) 5 > (4983) 4 > (4983) 7 > (4983) -3.88869619369507 > (4983) 2.88383388519287 > (4983) 4 > (4983) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -14.9000 -0.0100 0.0000 C 0 0 0 0 0 0 -15.4300 -0.6400 0.0000 O 0 0 0 0 0 0 -14.1100 -0.1600 0.0000 C 0 0 0 0 0 0 -13.3900 0.6700 0.0000 N 0 0 0 0 0 0 -12.3000 0.4700 0.0000 C 0 0 0 0 0 0 -12.0000 -0.4100 0.0000 C 0 0 0 0 0 0 -13.8100 -1.0300 0.0000 C 0 0 0 0 0 0 -13.8800 -1.9800 0.0000 C 0 0 0 0 0 0 -11.3400 -0.7300 0.0000 C 0 0 0 0 0 0 -11.6000 1.2700 0.0000 C 0 0 0 0 0 0 -10.6600 1.8200 0.0000 C 0 0 0 0 0 0 -10.6600 2.9200 0.0000 N 0 0 0 0 0 0 -9.7100 3.4800 0.0000 C 0 0 0 0 0 0 -9.7100 4.2800 0.0000 C 0 0 0 0 0 0 -9.0000 4.6900 0.0000 O 0 0 0 0 0 0 -10.2400 5.2000 0.0000 O 0 0 0 0 0 0 -9.6800 6.1500 0.0000 C 0 0 0 0 0 0 -9.4900 7.2300 0.0000 C 0 0 0 0 0 0 -8.9100 3.0200 0.0000 C 0 0 0 0 0 0 -9.8500 1.3600 0.0000 C 0 0 0 0 0 0 -9.6600 0.6600 0.0000 C 0 0 0 0 0 0 -8.1000 3.2500 0.0000 C 0 0 0 0 0 0 -15.6800 0.6500 0.0000 O 0 0 0 0 0 0 -16.7100 0.2800 0.0000 C 0 0 0 0 0 0 -17.8100 0.2900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 23 1 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 6 9 1 0 7 8 1 0 10 11 1 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 1 0 13 19 2 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 22 1 0 20 21 1 0 23 24 1 0 24 25 1 0 M END > (4984) S952141 > (4984) C19H26N2O4 > (4984) 346.426513671875 > (4984) > (4984) 63 > (4984) H > (4984) 4 > (4984) MyriaScreenII > (4984) http://myriascreen.com/ > (4984) C(=O)(c1[nH]c(c(c1C)C)Cc1[nH]c(C(=O)OCC)c(c1C)C)OCC > (4984) ethyl 5-{[5-(ethoxycarbonyl)-3,4-dimethylpyrrol-2-yl]methyl}-3,4-dimethylpyrro le-2-carboxylate > (4984) 6 > (4984) 4 > (4984) 8 > (4984) -4.72088766098022 > (4984) 4.29297399520874 > (4984) 4 > (4984) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7600 -1.4700 0.0000 O 0 0 0 0 0 0 -1.6900 -0.9300 0.0000 C 0 0 0 0 0 0 -1.6900 -0.0300 0.0000 C 0 0 0 0 0 0 0.2500 -0.0300 0.0000 C 0 0 0 0 0 0 0.8100 0.5300 0.0000 C 0 0 0 0 0 0 0.8100 1.2900 0.0000 O 0 0 0 0 0 0 1.7400 0.5300 0.0000 O 0 0 0 0 0 0 2.2800 1.4700 0.0000 C 0 0 0 0 0 0 0.2500 -0.8800 0.0000 C 0 0 0 0 0 0 0.8400 -1.2200 0.0000 O 0 0 0 0 0 0 -2.2800 0.5600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 9 10 2 0 M END > (4985) S952362 > (4985) C6H6O5 > (4985) 158.110641479492 > (4985) > (4985) 63 > (4985) A > (4985) 5 > (4985) MyriaScreenII > (4985) http://myriascreen.com/ > (4985) O1CC(=C(C(=O)OC)C1=O)O > (4985) methyl 4-hydroxy-2-oxo-5-hydrofuran-3-carboxylate > (4985) 5 > (4985) 4 > (4985) 3 > (4985) -2.34196448326111 > (4985) -0.463762193918228 > (4985) 5 > (4985) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 1.8600 1.9000 0.0000 O 0 0 0 0 0 0 1.2100 2.2800 0.0000 C 0 0 0 0 0 0 0.3100 1.7600 0.0000 N 0 0 0 0 0 0 -0.6300 2.3000 0.0000 N 0 0 0 0 0 0 -0.6300 3.3500 0.0000 N 0 0 0 0 0 0 1.2100 3.3500 0.0000 N 0 0 0 0 0 0 0.3100 1.1800 0.0000 C 0 0 0 0 0 0 1.1800 0.6800 0.0000 C 0 0 0 0 0 0 1.1800 -0.3300 0.0000 C 0 0 0 0 0 0 0.3100 -0.8300 0.0000 C 0 0 0 0 0 0 -0.5700 -0.3300 0.0000 C 0 0 0 0 0 0 -0.5700 0.6800 0.0000 C 0 0 0 0 0 0 0.3100 -1.3300 0.0000 C 0 0 0 0 0 0 1.1800 -1.8300 0.0000 C 0 0 0 0 0 0 1.1800 -2.8400 0.0000 C 0 0 0 0 0 0 0.3100 -3.3500 0.0000 C 0 0 0 0 0 0 -0.5700 -2.8400 0.0000 C 0 0 0 0 0 0 -0.5700 -1.8300 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 6 1 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (4986) S953091 > (4986) C13H22N4O > (4986) 250.344039916992 > (4986) > (4986) 63 > (4986) B > (4986) 5 > (4986) MyriaScreenII > (4986) http://myriascreen.com/ > (4986) O=c1n(nn[nH]1)C1CCC(CC1)C1CCCCC1 > (4986) 1-(4-cyclohexylcyclohexyl)-1,2,3,4-tetraazolin-5-one > (4986) 5 > (4986) 4 > (4986) 2 > (4986) -4.15386152267456 > (4986) 3.7243378162384 > (4986) 1 > (4986) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 1.8900 0.4600 0.0000 C 0 0 0 0 0 0 1.8900 1.3200 0.0000 O 0 0 0 0 0 0 0.7100 0.4600 0.0000 N 0 0 0 0 0 0 0.1900 -0.4400 0.0000 N 0 0 0 0 0 0 -0.5600 -0.4400 0.0000 C 0 0 0 0 0 0 -1.0800 0.4500 0.0000 C 0 0 0 0 0 0 -2.1100 0.4500 0.0000 C 0 0 0 0 0 0 -2.6200 -0.4400 0.0000 C 0 0 0 0 0 0 -2.1100 -1.3200 0.0000 C 0 0 0 0 0 0 -1.0800 -1.3200 0.0000 C 0 0 0 0 0 0 2.6200 -0.2700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 M END > (4987) S953121 > (4987) C7H11N3O > (4987) 153.183959960938 > (4987) > (4987) 63 > (4987) C > (4987) 5 > (4987) MyriaScreenII > (4987) http://myriascreen.com/ > (4987) C(=O)(N =C1/CCCC=C1)N > (4987) amino-N-(cyclohex-2-enylideneazamethyl)amide > (4987) 4 > (4987) 4 > (4987) 1 > (4987) -2.66102862358093 > (4987) 0.761224269866943 > (4987) 1 > (4987) 3 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 2.1400 -0.4800 0.0000 O 0 0 0 0 0 0 1.4900 -0.1100 0.0000 C 0 0 0 0 0 0 1.4900 0.9300 0.0000 C 0 0 0 0 0 0 0.5800 1.4600 0.0000 C 0 0 0 0 0 0 -0.3200 0.9400 0.0000 C 0 0 0 0 0 0 -0.3200 -0.1100 0.0000 C 0 0 0 0 0 0 -1.2200 -0.6400 0.0000 C 0 0 0 0 0 0 -2.1400 -0.1100 0.0000 C 0 0 0 0 0 0 -2.1400 0.9300 0.0000 C 0 0 0 0 0 0 -1.2200 1.4600 0.0000 C 0 0 0 0 0 0 0.5800 -0.6400 0.0000 C 0 0 0 0 0 0 0.2600 -1.4600 0.0000 C 0 0 0 0 0 0 1.1900 -1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 6 11 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 13 1 0 M END > (4988) S956015 > (4988) C11H10O2 > (4988) 174.199203491211 > (4988) > (4988) 63 > (4988) D > (4988) 5 > (4988) MyriaScreenII > (4988) http://myriascreen.com/ > (4988) O=C1C=Cc2c(cccc2)C1(C)O > (4988) 1-hydroxy-1-methylhydronaphthalen-2-one > (4988) 2 > (4988) 4 > (4988) 1 > (4988) -3.14493441581726 > (4988) 1.45334839820862 > (4988) 2 > (4988) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -2.2700 0.8200 0.0000 O 0 0 0 0 0 0 -1.5200 0.3900 0.0000 C 0 0 0 0 0 0 -1.5200 -0.7000 0.0000 C 0 0 0 0 0 0 -0.5700 -1.2400 0.0000 C 0 0 0 0 0 0 0.3700 -0.7000 0.0000 C 0 0 0 0 0 0 0.3700 0.4000 0.0000 C 0 0 0 0 0 0 -0.5700 0.9500 0.0000 C 0 0 0 0 0 0 -0.5700 1.5900 0.0000 C 0 0 0 0 0 0 1.3200 0.9500 0.0000 C 0 0 0 0 0 0 1.3200 1.5100 0.0000 O 0 0 0 0 0 0 2.2700 0.3900 0.0000 C 0 0 0 0 0 0 2.2700 -0.7000 0.0000 C 0 0 0 0 0 0 1.3200 -1.2400 0.0000 C 0 0 0 0 0 0 0.3700 -1.5900 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 13 1 0 5 14 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 M END > (4989) S956236 > (4989) C12H16O2 > (4989) 192.257843017578 > (4989) > (4989) 63 > (4989) E > (4989) 5 > (4989) MyriaScreenII > (4989) http://myriascreen.com/ > (4989) O=C1CCC2(C(=C1C)C(=O)CCC2)C > (4989) 8,4a-dimethyl-2,3,4,5,6,4a-hexahydronaphthalene-1,7-dione > (4989) 2 > (4989) 4 > (4989) 0 > (4989) -3.62199449539185 > (4989) 2.43233728408813 > (4989) 2 > (4989) 0 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 1.7900 2.0800 0.0000 C 0 0 0 0 0 0 2.3600 1.5200 0.0000 C 0 0 0 0 0 0 2.3600 0.8100 0.0000 C 0 0 0 0 0 0 1.4900 0.3100 0.0000 C 0 0 0 0 0 0 0.6100 0.8100 0.0000 C 0 0 0 0 0 0 -0.2600 0.3100 0.0000 C 0 0 0 0 0 0 -0.2600 -0.6900 0.0000 C 0 0 0 0 0 0 -1.1200 -1.2000 0.0000 C 0 0 0 0 0 0 -1.1200 -2.2100 0.0000 C 0 0 0 0 0 0 -0.2600 -2.7100 0.0000 C 0 0 0 0 0 0 0.6200 -2.2100 0.0000 C 0 0 0 0 0 0 0.6100 -1.1900 0.0000 C 0 0 0 0 0 0 1.4900 -0.6900 0.0000 C 0 0 0 0 0 0 2.3600 -1.1900 0.0000 C 0 0 0 0 0 0 3.2400 -0.6900 0.0000 C 0 0 0 0 0 0 3.2400 0.3100 0.0000 C 0 0 0 0 0 0 4.3800 0.9800 0.0000 C 0 0 0 0 0 0 4.3800 1.5200 0.0000 C 0 0 0 0 0 0 3.8200 -0.2700 0.0000 C 0 0 0 0 0 0 2.0500 -1.6700 0.0000 C 0 0 0 0 0 0 1.1800 -2.1700 0.0000 C 0 0 0 0 0 0 -1.9900 -2.7100 0.0000 C 0 0 0 0 0 0 -2.8700 -2.2000 0.0000 C 0 0 0 0 0 0 -2.8700 -1.2000 0.0000 C 0 0 0 0 0 0 -1.9900 -0.6900 0.0000 C 0 0 0 0 0 0 -3.6600 -1.4100 0.0000 C 0 0 0 0 0 0 -4.3800 -2.1200 0.0000 C 0 0 0 0 0 0 -3.6600 -0.6300 0.0000 C 0 0 0 0 0 0 -3.6600 -2.3500 0.0000 O 0 0 0 0 0 0 -3.2900 -2.9300 0.0000 O 0 0 0 0 0 0 -1.1200 -0.4500 0.0000 C 0 0 0 0 0 0 1.7900 3.1600 0.0000 C 0 0 0 0 0 0 0.9500 2.0800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 32 2 0 1 33 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 13 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 25 1 0 8 31 1 0 9 10 1 0 9 22 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 20 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 19 1 0 17 18 1 0 22 23 1 0 23 24 1 0 23 26 1 0 23 30 1 0 24 25 1 0 26 27 1 0 26 28 1 0 26 29 1 0 M END > (4990) S957240 > (4990) C31H52O2 > (4990) 456.752685546875 > (4990) > (4990) 63 > (4990) F > (4990) 5 > (4990) MyriaScreenII > (4990) http://myriascreen.com/ > (4990) C(C1C2C3CCC4C5(C(CCC4(C3(CCC2(CC1)C)C)C)CC(CC5)(C(C)(C)O)O)C)(=C)C > (4990) 17-(1-hydroxy-isopropyl)-1,2,5,14-tetramethyl-8-(1-methylvinyl)pentacyclo[11.8 .0.0<2,10>.0<5,9>.0<14,19>]henicosan-17-ol > (4990) 2 > (4990) 3 > (4990) 4 > (4990) -7.7309832572937 > (4990) 11.7301015853882 > (4990) 2 > (4990) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -1.0500 -1.6600 0.0000 C 0 0 0 0 0 0 -1.0500 -0.7000 0.0000 C 0 0 0 0 0 0 -1.8800 -0.2300 0.0000 C 0 0 0 0 0 0 -2.7000 -0.7000 0.0000 C 0 0 0 0 0 0 -2.7000 -1.6600 0.0000 C 0 0 0 0 0 0 -1.8800 -2.1400 0.0000 C 0 0 0 0 0 0 -3.4700 -2.4300 0.0000 O 0 0 0 0 0 0 -0.2200 -0.2300 0.0000 C 0 0 0 0 0 0 -0.2200 0.7300 0.0000 C 0 0 0 0 0 0 0.6200 1.2100 0.0000 C 0 0 0 0 0 0 1.4400 0.7300 0.0000 C 0 0 0 0 0 0 1.4400 -0.2300 0.0000 C 0 0 0 0 0 0 0.6200 -0.7100 0.0000 C 0 0 0 0 0 0 0.6100 -1.6700 0.0000 C 0 0 0 0 0 0 -0.2200 -2.1400 0.0000 C 0 0 0 0 0 0 3.4700 -0.2300 0.0000 C 0 0 0 0 0 0 3.4700 0.6200 0.0000 C 0 0 0 0 0 0 2.3700 1.2600 0.0000 C 0 0 0 0 0 0 2.3700 1.9400 0.0000 C 0 0 0 0 0 0 3.2000 2.4200 0.0000 O 0 0 0 0 0 0 1.4400 1.5700 0.0000 C 0 0 0 0 0 0 -1.0500 0.1400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 15 2 0 2 3 1 0 2 8 1 0 2 22 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 18 1 0 11 21 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (4991) S957577 > (4991) C20H32O2 > (4991) 304.472869873047 > (4991) > (4991) 63 > (4991) G > (4991) 5 > (4991) MyriaScreenII > (4991) http://myriascreen.com/ > (4991) C12=CCC3C(C1(CC[C@@H](C2)O)C)CCC1(C3CCC1CO)C > (4991) (5S)-14-(hydroxymethyl)-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec -7-en-5-ol > (4991) 2 > (4991) 3 > (4991) 2 > (4991) -5.26783561706543 > (4991) 6.25625419616699 > (4991) 2 > (4991) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 5.0500 15.6300 0.0000 O 0 0 0 0 0 0 4.6400 14.7500 0.0000 C 0 0 0 0 0 0 4.2400 13.8500 0.0000 C 0 0 0 0 0 0 4.8100 13.0500 0.0000 C 0 0 0 0 0 0 5.7900 13.1600 0.0000 C 0 0 0 0 0 0 6.1900 14.0400 0.0000 C 0 0 0 0 0 0 5.6200 14.8400 0.0000 C 0 0 0 0 0 0 4.4000 12.1600 0.0000 C 0 0 0 0 0 0 4.9700 11.3700 0.0000 C 0 0 0 0 0 0 4.5700 10.4700 0.0000 C 0 0 0 0 0 0 3.6000 10.3800 0.0000 C 0 0 0 0 0 0 3.0300 11.1700 0.0000 C 0 0 0 0 0 0 3.4200 12.0700 0.0000 C 0 0 0 0 0 0 2.8600 12.8700 0.0000 C 0 0 0 0 0 0 3.2600 13.7500 0.0000 C 0 0 0 0 0 0 1.3000 9.9300 0.0000 C 0 0 0 0 0 0 1.8300 9.1900 0.0000 C 0 0 0 0 0 0 3.1100 9.3200 0.0000 C 0 0 0 0 0 0 3.6500 8.5700 0.0000 C 0 0 0 0 0 0 3.2400 7.6700 0.0000 C 0 0 0 0 0 0 2.5600 6.9200 0.0000 C 0 0 0 0 0 0 2.3100 6.0700 0.0000 C 0 0 0 0 0 0 2.0300 5.0300 0.0000 C 0 0 0 0 0 0 1.3000 5.2300 0.0000 C 0 0 0 0 0 0 2.4200 4.3500 0.0000 C 0 0 0 0 0 0 4.5000 8.4200 0.0000 C 0 0 0 0 0 0 4.0800 9.7100 0.0000 C 0 0 0 0 0 0 5.2500 12.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 8 1 0 4 28 1 0 5 6 1 0 6 7 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 18 1 0 11 27 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 26 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 M END > (4992) S957607 > (4992) C27H46O > (4992) 386.661651611328 > (4992) > (4992) 63 > (4992) H > (4992) 5 > (4992) MyriaScreenII > (4992) http://myriascreen.com/ > (4992) O1C2C1C1C(CC2)(C2CCC3(C(C2CC1)CCC3C(CCCC(C)C)C)C)C > (4992) 15-(1,5-dimethylhexyl)-2,16-dimethyl-6-oxapentacyclo[9.7.0.0<2,8>.0<5,7>.0<12, 16>]octadecane > (4992) 1 > (4992) 3 > (4992) 5 > (4992) -7.56147193908691 > (4992) 11.8151807785034 > (4992) 1 > (4992) 0 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 1 0 0 0 0 0999 V2000 1.5100 2.4000 0.0000 C 0 0 0 0 0 0 2.1600 1.7400 0.0000 C 0 0 1 0 0 0 2.5500 1.2200 0.0000 H 0 0 0 0 0 0 2.1600 1.0100 0.0000 C 0 0 2 0 0 0 1.6400 1.3100 0.0000 H 0 0 0 0 0 0 1.2600 0.4900 0.0000 C 0 0 0 0 0 0 0.3800 1.0100 0.0000 C 0 0 0 0 0 0 -0.5200 0.4900 0.0000 C 0 0 0 0 0 0 -0.5200 -0.5400 0.0000 C 0 0 2 0 0 0 -0.5200 -1.3900 0.0000 H 0 0 0 0 0 0 -1.4200 -1.0500 0.0000 C 0 0 0 0 0 0 -1.4200 -2.0800 0.0000 C 0 0 1 0 0 0 -1.4200 -2.7800 0.0000 H 0 0 0 0 0 0 -0.5200 -2.6000 0.0000 C 0 0 0 0 0 0 0.3700 -2.0900 0.0000 C 0 0 0 0 0 0 0.3800 -1.0600 0.0000 C 0 0 0 0 0 0 1.2600 -0.5400 0.0000 C 0 0 0 0 0 0 2.1600 -1.0600 0.0000 C 0 0 0 0 0 0 3.0500 -0.5400 0.0000 C 0 0 0 0 0 0 3.0500 0.4900 0.0000 C 0 0 0 0 0 0 4.2300 1.1800 0.0000 C 0 0 0 0 0 0 4.2300 1.7400 0.0000 C 0 0 0 0 0 0 3.9800 -0.0400 0.0000 C 0 0 0 0 0 0 1.2600 -1.2400 0.0000 C 0 0 0 0 0 0 0.3800 -0.1300 0.0000 C 0 0 0 0 0 0 -2.3100 -2.6000 0.0000 C 0 0 0 0 0 0 -3.2000 -2.0800 0.0000 C 0 0 0 0 0 0 -3.2000 -1.0500 0.0000 C 0 0 0 0 0 0 -2.3100 -0.5400 0.0000 C 0 0 0 0 0 0 -4.2300 -1.4800 0.0000 O 0 0 0 0 0 0 -2.9900 -3.2700 0.0000 C 0 0 0 0 0 0 -2.3100 -3.3300 0.0000 C 0 0 0 0 0 0 -1.4200 -0.1500 0.0000 C 0 0 0 0 0 0 1.5100 3.5300 0.0000 C 0 0 0 0 0 0 0.5800 2.4000 0.0000 C 0 0 0 0 0 0 2 1 1 0 1 34 2 0 1 35 1 0 2 3 1 1 2 4 1 0 2 22 1 0 4 5 1 6 4 6 1 0 4 20 1 0 6 7 1 0 6 17 1 0 7 8 1 0 9 8 1 0 9 10 1 6 9 11 1 0 9 16 1 0 12 11 1 0 11 29 1 0 11 33 1 0 12 13 1 6 12 14 1 0 12 26 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 25 1 0 17 18 1 0 17 24 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 23 1 0 21 22 1 0 26 27 1 0 26 31 1 0 26 32 1 0 27 28 1 0 27 30 1 0 28 29 1 0 M END > (4993) S957712 > (4993) C30H50O > (4993) 426.726409912109 > (4993) > (4993) 63 > (4993) A > (4993) 6 > (4993) MyriaScreenII > (4993) http://myriascreen.com/ > (4993) C([C@H]1[C@@H]2C3CC[C@@H]4C5([C@@H](CCC4(C3(CCC2(CC1)C)C)C)C(C(CC5)O)(C)C)C)(=C)C > (4993) (17S,1R,2R,5R,8R,9R,13R,14R,19R)-1,2,5,14,18,18-hexamethyl-8-(1-methylvinyl)pe ntacyclo[11.8.0.0<2,10>.0<5,9>.0<14,19>]henicosan-17-ol > (4993) 1 > (4993) 3 > (4993) 0 > (4993) -7.93478155136108 > (4993) 12.4832534790039 > (4993) 1 > (4993) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.5600 0.3600 0.0000 C 0 0 0 0 0 0 -4.4800 0.5200 0.0000 O 0 0 0 0 0 0 -3.7500 -0.7000 0.0000 O 0 0 0 0 0 0 -2.9600 -1.3600 0.0000 C 0 0 0 0 0 0 -2.4400 -2.2600 0.0000 C 0 0 0 0 0 0 -3.3800 1.3800 0.0000 N 0 0 0 0 0 0 -3.1200 2.8600 0.0000 N 0 0 0 0 0 0 -3.1900 3.9600 0.0000 C 0 0 0 0 0 0 -2.6300 5.0400 0.0000 C 0 0 0 0 0 0 -2.8600 5.6700 0.0000 O 0 0 0 0 0 0 -1.6100 4.8600 0.0000 C 0 0 0 0 0 0 -2.1800 4.4700 0.0000 C 0 0 0 0 0 0 -2.6000 3.6500 0.0000 C 0 0 0 0 0 0 -4.1400 3.6100 0.0000 C 0 0 0 0 0 0 -5.1300 3.3500 0.0000 C 0 0 0 0 0 0 -4.4200 4.4200 0.0000 C 0 0 0 0 0 0 -2.5600 2.3800 0.0000 C 0 0 0 0 0 0 -2.3300 1.7500 0.0000 O 0 0 0 0 0 0 -3.7900 4.8100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 6 1 0 3 4 1 0 4 5 1 0 6 7 1 0 7 8 1 0 7 17 1 0 8 9 1 0 8 14 1 0 8 19 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 14 16 1 0 17 18 2 0 M END > (4994) S958093 > (4994) C13H20N2O4 > (4994) 268.312866210938 > (4994) > (4994) 63 > (4994) B > (4994) 6 > (4994) MyriaScreenII > (4994) http://myriascreen.com/ > (4994) C(=O)(OCC)NN1C2(C(=O)CCC(C2(C)C)C1=O)C > (4994) N-((5S)-5,8,8-trimethyl-4,7-dioxo-6-azabicyclo[3.2.1]oct-6-yl)ethoxycarboxamid e > (4994) 6 > (4994) 4 > (4994) 3 > (4994) -3.23068928718567 > (4994) 0.521503806114197 > (4994) 4 > (4994) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -0.4900 0.5400 0.0000 O 0 0 0 0 0 0 -0.2800 0.4200 0.0000 C 0 0 0 0 0 0 -0.2800 -0.5600 0.0000 C 0 0 0 0 0 0 -1.1200 -1.0400 0.0000 C 0 0 0 0 0 0 -1.1200 -2.0200 0.0000 C 0 0 0 0 0 0 -1.9700 -2.5200 0.0000 C 0 0 0 0 0 0 -2.8200 -2.0200 0.0000 C 0 0 0 0 0 0 -2.8200 -1.0400 0.0000 C 0 0 0 0 0 0 -1.9700 -0.5600 0.0000 C 0 0 0 0 0 0 -3.6000 -1.5600 0.0000 O 0 0 0 0 0 0 -0.2800 -2.5200 0.0000 C 0 0 0 0 0 0 0.5700 -2.0300 0.0000 C 0 0 0 0 0 0 0.5700 -1.0400 0.0000 C 0 0 0 0 0 0 1.4200 -0.5600 0.0000 C 0 0 0 0 0 0 1.4200 0.4200 0.0000 C 0 0 0 0 0 0 0.5700 0.9100 0.0000 C 0 0 0 0 0 0 2.4600 1.0200 0.0000 C 0 0 0 0 0 0 2.4600 1.6900 0.0000 C 0 0 0 0 0 0 2.4600 2.5200 0.0000 O 0 0 0 0 0 0 3.4300 1.6900 0.0000 O 0 0 0 0 0 0 3.6000 0.3700 0.0000 C 0 0 0 0 0 0 3.6000 -0.5600 0.0000 C 0 0 0 0 0 0 1.4200 1.3900 0.0000 C 0 0 0 0 0 0 -1.1200 -0.3100 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 16 1 0 3 4 1 0 3 13 1 0 4 5 1 0 4 9 1 0 4 24 1 0 5 6 1 0 5 11 1 0 6 7 1 0 7 8 1 0 7 10 1 0 8 9 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 22 1 0 15 16 1 0 15 17 1 0 15 23 1 0 17 18 1 0 17 21 1 0 18 19 2 0 18 20 1 0 21 22 1 0 M END > (4995) S958816 > (4995) C20H30O4 > (4995) 334.455810546875 > (4995) > (4995) 63 > (4995) C > (4995) 6 > (4995) MyriaScreenII > (4995) http://myriascreen.com/ > (4995) O=C1C2C3(C(CC(CC3)O)CCC2C2C(C1)(C(C(=O)O)CC2)C)C > (4995) 5-hydroxy-2,15-dimethyl-17-oxotetracyclo[8.7.0.0<2,7>.0<11,15>]heptadecane-14- carboxylic acid > (4995) 4 > (4995) 4 > (4995) 3 > (4995) -4.75742387771606 > (4995) 4.66555786132813 > (4995) 4 > (4995) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 30 0 0 0 0 0 0 0 0999 V2000 -0.8500 -0.7600 0.0000 N 0 0 0 0 0 0 -1.7600 -0.3200 0.0000 C 0 0 0 0 0 0 -1.7500 0.5400 0.0000 C 0 0 0 0 0 0 -2.5400 1.0000 0.0000 C 0 0 0 0 0 0 -3.3200 0.5400 0.0000 C 0 0 0 0 0 0 -3.3200 -0.3600 0.0000 C 0 0 0 0 0 0 -2.6000 -0.8700 0.0000 C 0 0 0 0 0 0 -0.0600 0.5400 0.0000 C 0 0 0 0 0 0 -0.0600 -0.3000 0.0000 C 0 0 0 0 0 0 0.7200 -0.7600 0.0000 C 0 0 0 0 0 0 1.5000 -0.3000 0.0000 C 0 0 0 0 0 0 1.5000 0.6000 0.0000 C 0 0 0 0 0 0 0.7200 1.0600 0.0000 C 0 0 0 0 0 0 1.5500 1.5300 0.0000 N 0 0 0 0 0 0 2.4200 1.0300 0.0000 C 0 0 0 0 0 0 2.4200 0.2300 0.0000 C 0 0 0 0 0 0 3.3200 -0.2800 0.0000 C 0 0 0 0 0 0 3.3200 -1.0800 0.0000 C 0 0 0 0 0 0 2.3100 -1.6600 0.0000 O 0 0 0 0 0 0 0.7200 -1.6600 0.0000 C 0 0 0 0 0 0 -0.0600 -2.1100 0.0000 C 0 0 0 0 0 0 -0.8500 -1.6600 0.0000 C 0 0 0 0 0 0 0.5500 2.1100 0.0000 C 0 0 0 0 0 0 -0.5900 1.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 22 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 8 13 1 0 8 24 1 0 9 10 1 0 10 11 1 0 10 20 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 23 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 23 24 1 0 M END > (4996) S959405 > (4996) C21H24N2O > (4996) 320.434448242188 > (4996) > (4996) 63 > (4996) D > (4996) 6 > (4996) MyriaScreenII > (4996) http://myriascreen.com/ > (4996) N12C3C4(c5c1cccc5)C1N(C=C5C(C1)C3C(OCC5)CC2)CC4 > (4996) 12-oxa-8,17-diazaheptacyclo[15.5.2.0<1,18>.0<2,7>.0<8,22>.0<11,21>.0<15,20>]te tracosa-2(7),3,5,15-tetraene > (4996) 3 > (4996) 4 > (4996) 0 > (4996) -5.09786605834961 > (4996) 5.04408836364746 > (4996) 1 > (4996) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.0700 0.7400 0.0000 C 0 0 0 0 0 0 0.0700 -0.2900 0.0000 C 0 0 0 0 0 0 -0.8200 -0.8000 0.0000 C 0 0 0 0 0 0 -1.7100 -0.2900 0.0000 C 0 0 0 0 0 0 -1.7100 0.7300 0.0000 C 0 0 0 0 0 0 -0.8200 1.2500 0.0000 C 0 0 0 0 0 0 -2.5300 1.2100 0.0000 O 0 0 0 0 0 0 0.9500 -0.8000 0.0000 C 0 0 0 0 0 0 1.8400 -0.2900 0.0000 C 0 0 0 0 0 0 1.8400 0.7300 0.0000 C 0 0 0 0 0 0 0.9500 1.2500 0.0000 C 0 0 0 0 0 0 2.5300 1.1300 0.0000 O 0 0 0 0 0 0 0.0700 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 11 1 0 2 3 1 0 2 8 1 0 2 13 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 M END > (4997) S959758 > (4997) C11H18O2 > (4997) 182.262725830078 > (4997) > (4997) 63 > (4997) E > (4997) 6 > (4997) MyriaScreenII > (4997) http://myriascreen.com/ > (4997) C=1C2(C(CC(C1)O)CC(CC2)O)C > (4997) (6R)-6-methylbicyclo[4.4.0]dec-4-ene-3,9-diol > (4997) 2 > (4997) 4 > (4997) 2 > (4997) -3.40773153305054 > (4997) 2.31934189796448 > (4997) 2 > (4997) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 1 0 0 0 0 0999 V2000 2.8800 1.6100 0.0000 C 0 0 0 0 0 0 2.0500 1.4000 0.0000 C 0 0 1 0 0 0 1.0300 0.8000 0.0000 C 0 0 0 0 0 0 0.1900 1.2800 0.0000 C 0 0 0 0 0 0 -0.6400 0.8000 0.0000 C 0 0 0 0 0 0 -0.6400 -0.1600 0.0000 C 0 0 0 0 0 0 -1.4700 -0.6400 0.0000 C 0 0 0 0 0 0 -1.4700 -1.6000 0.0000 C 0 0 0 0 0 0 -0.6400 -2.0800 0.0000 C 0 0 0 0 0 0 0.1900 -1.6000 0.0000 C 0 0 0 0 0 0 0.1900 -0.6400 0.0000 C 0 0 0 0 0 0 1.0300 -0.1600 0.0000 C 0 0 0 0 0 0 3.1900 -0.1600 0.0000 C 0 0 0 0 0 0 3.1900 0.7400 0.0000 C 0 0 0 0 0 0 -2.3100 -2.0800 0.0000 C 0 0 0 0 0 0 -3.1400 -1.5900 0.0000 C 0 0 0 0 0 0 -3.1400 -0.6400 0.0000 C 0 0 0 0 0 0 -2.3100 -0.1600 0.0000 C 0 0 0 0 0 0 -3.9100 -2.0400 0.0000 O 0 0 0 0 0 0 -1.4700 0.0900 0.0000 C 0 0 0 0 0 0 1.0300 1.6500 0.0000 C 0 0 0 0 0 0 2.0500 2.0800 0.0000 O 0 0 0 0 0 0 3.7800 2.1200 0.0000 C 0 0 0 0 0 0 2 1 1 0 1 23 3 0 2 3 1 0 2 14 1 0 2 22 1 1 3 4 1 0 3 12 1 0 3 21 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 7 18 1 0 7 20 1 0 8 9 1 0 8 15 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 19 1 0 17 18 1 0 M END > (4998) S960829 > (4998) C21H32O2 > (4998) 316.48388671875 > (4998) > (4998) 63 > (4998) F > (4998) 6 > (4998) MyriaScreenII > (4998) http://myriascreen.com/ > (4998) C([C@]1(C2(CCC3C4(C(CCC3C2CC1)CC(CC4)O)C)C)O)#C > (4998) (14R)-14-ethynyl-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadecane-5,1 4-diol > (4998) 2 > (4998) 3 > (4998) 2 > (4998) -5.33707475662231 > (4998) 6.44940567016602 > (4998) 2 > (4998) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -4.0700 -2.0400 0.0000 C 0 0 0 0 0 0 -4.0700 -2.8800 0.0000 O 0 0 0 0 0 0 -3.1100 -2.0400 0.0000 O 0 0 0 0 0 0 -2.3100 -1.5900 0.0000 C 0 0 0 0 0 0 -1.4800 -2.0800 0.0000 C 0 0 0 0 0 0 -0.6500 -1.5900 0.0000 C 0 0 0 0 0 0 -0.6500 -0.6300 0.0000 C 0 0 0 0 0 0 0.1800 -0.1600 0.0000 C 0 0 0 0 0 0 1.0100 -0.6300 0.0000 C 0 0 0 0 0 0 1.0100 -1.6000 0.0000 C 0 0 0 0 0 0 0.1800 -2.0800 0.0000 C 0 0 0 0 0 0 1.8400 -0.1600 0.0000 C 0 0 0 0 0 0 1.8400 0.8100 0.0000 C 0 0 0 0 0 0 1.0100 1.2900 0.0000 C 0 0 0 0 0 0 0.1800 0.8100 0.0000 C 0 0 0 0 0 0 2.8600 1.3900 0.0000 C 0 0 0 0 0 0 3.9800 0.7500 0.0000 C 0 0 0 0 0 0 3.9800 -0.1600 0.0000 C 0 0 0 0 0 0 2.8600 2.0800 0.0000 O 0 0 0 0 0 0 3.6700 1.6100 0.0000 C 0 0 0 0 0 0 5.0400 1.6100 0.0000 C 0 0 0 0 0 0 1.8400 1.6500 0.0000 C 0 0 0 0 0 0 -1.4800 -0.1600 0.0000 C 0 0 0 0 0 0 -2.3100 -0.6300 0.0000 C 0 0 0 0 0 0 -0.6500 0.0900 0.0000 C 0 0 0 0 0 0 -5.0400 -2.0400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 26 1 0 3 4 1 0 4 5 1 0 4 24 1 0 5 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 7 23 1 0 7 25 1 0 8 9 1 0 8 15 1 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 1 0 12 18 1 0 13 14 1 0 13 16 1 0 13 22 1 0 14 15 1 0 16 17 1 0 16 19 1 0 16 20 1 0 17 18 1 0 20 21 2 0 23 24 1 0 M END > (4999) S961124 > (4999) C23H36O3 > (4999) 360.537048339844 > (4999) > (4999) 63 > (4999) G > (4999) 6 > (4999) MyriaScreenII > (4999) http://myriascreen.com/ > (4999) C(OC1CC2C(C3C(CC2)C2C(CC3)(C(CC2)(O)C=C)C)(CC1)C)(=O)C > (4999) (14R)-14-hydroxy-2,15-dimethyl-14-vinyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptad ec-5-yl acetate > (4999) 3 > (4999) 3 > (4999) 3 > (4999) -6.02014303207397 > (4999) 7.78595018386841 > (4999) 3 > (4999) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -0.3600 1.7200 0.0000 C 0 0 0 0 0 0 -0.3600 1.4200 0.0000 O 0 0 0 0 0 0 0.6300 1.7200 0.0000 O 0 0 0 0 0 0 0.6300 0.8400 0.0000 C 0 0 0 0 0 0 -0.2200 0.3600 0.0000 C 0 0 0 0 0 0 -0.2200 -0.6300 0.0000 C 0 0 0 0 0 0 -1.0700 -1.1100 0.0000 C 0 0 0 0 0 0 -1.0700 -2.0600 0.0000 C 0 0 0 0 0 0 -0.2200 -2.5400 0.0000 C 0 0 0 0 0 0 0.6300 -2.0600 0.0000 C 0 0 0 0 0 0 0.6300 -1.1100 0.0000 C 0 0 0 0 0 0 1.4800 -0.6300 0.0000 C 0 0 0 0 0 0 1.4800 0.3600 0.0000 C 0 0 0 0 0 0 2.5100 0.9000 0.0000 C 0 0 0 0 0 0 2.5100 1.6900 0.0000 C 0 0 0 0 0 0 2.5100 2.5400 0.0000 O 0 0 0 0 0 0 3.4800 1.6900 0.0000 C 0 0 0 0 0 0 3.6000 0.2900 0.0000 C 0 0 0 0 0 0 3.6000 -0.6300 0.0000 C 0 0 0 0 0 0 1.4800 1.3300 0.0000 C 0 0 0 0 0 0 -1.9300 -2.5400 0.0000 C 0 0 0 0 0 0 -2.7800 -2.0600 0.0000 C 0 0 0 0 0 0 -2.7800 -1.1100 0.0000 C 0 0 0 0 0 0 -1.9300 -0.6300 0.0000 C 0 0 0 0 0 0 -3.5800 -1.5900 0.0000 O 0 0 0 0 0 0 -1.0700 -0.3200 0.0000 C 0 0 0 0 0 0 -1.3300 1.7200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 27 1 0 3 4 1 0 4 5 1 0 4 13 1 0 5 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 7 24 1 0 7 26 1 0 8 9 1 0 8 21 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 19 1 0 13 14 1 0 13 20 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 17 1 0 18 19 1 0 21 22 1 0 22 23 1 0 22 25 1 0 23 24 1 0 M END > (5000) S961140 > (5000) C23H36O4 > (5000) 376.536437988281 > (5000) > (5000) 63 > (5000) H > (5000) 6 > (5000) MyriaScreenII > (5000) http://myriascreen.com/ > (5000) C(OC1CC2C3(C(CCC2C2C1(C(C(=O)C)CC2)C)CC(CC3)O)C)(=O)C > (5000) 14-acetyl-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-16- yl acetate > (5000) 4 > (5000) 3 > (5000) 4 > (5000) -5.56318426132202 > (5000) 6.05658102035522 > (5000) 4 > (5000) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.3800 0.0000 0.0000 N 0 0 0 0 0 0 -1.3800 0.0000 0.0000 C 0 0 0 0 0 0 -1.3900 1.0000 0.0000 C 0 0 0 0 0 0 -0.5300 1.5100 0.0000 N 0 0 0 0 0 0 -2.2500 0.5000 0.0000 C 0 0 0 0 0 0 -3.1100 0.0000 0.0000 C 0 0 0 0 0 0 -3.1100 -1.0100 0.0000 C 0 0 0 0 0 0 -2.2500 -1.5100 0.0000 C 0 0 0 0 0 0 -1.3800 -1.0100 0.0000 C 0 0 0 0 0 0 0.1100 0.8700 0.0000 C 0 0 0 0 0 0 1.1100 0.8700 0.0000 C 0 0 0 0 0 0 1.6100 0.0100 0.0000 N 0 0 0 0 0 0 1.1100 -0.8600 0.0000 C 0 0 0 0 0 0 0.1100 -0.8600 0.0000 C 0 0 0 0 0 0 2.6200 0.0100 0.0000 C 0 0 0 0 0 0 3.1100 0.8800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 14 1 0 2 3 1 0 2 5 1 0 2 9 1 0 3 4 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 1 0 M END > (5001) ST096631 > (5001) C13H27N3 > (5001) 225.377593994141 > (5001) > (5001) 63 > (5001) A > (5001) 7 > (5001) MyriaScreenII > (5001) http://myriascreen.com/ > (5001) N1(C2(CN)CCCCC2)CCN(CC1)CC > (5001) [(4-ethylpiperazinyl)cyclohexyl]methylamine > (5001) 3 > (5001) 4 > (5001) 1 > (5001) -3.50325059890747 > (5001) 1.48946571350098 > (5001) 0 > (5001) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.3000 0.3600 0.0000 N 0 0 0 0 0 0 0.2700 1.1700 0.0000 C 0 0 0 0 0 0 1.2300 0.8800 0.0000 C 0 0 0 0 0 0 1.2600 -0.1000 0.0000 C 0 0 0 0 0 0 0.3000 -0.4400 0.0000 C 0 0 0 0 0 0 2.0800 -0.6700 0.0000 C 0 0 0 0 0 0 2.0000 -1.6600 0.0000 O 0 0 0 0 0 0 2.9800 -0.2400 0.0000 O 0 0 0 0 0 0 -0.0500 2.1200 0.0000 O 0 0 0 0 0 0 -1.3000 0.3400 0.0000 C 0 0 0 0 0 0 -1.7800 -0.5400 0.0000 C 0 0 0 0 0 0 -1.3700 -1.4400 0.0000 O 0 0 0 0 0 0 -2.1100 -2.1200 0.0000 C 0 0 0 0 0 0 -2.9800 -1.6300 0.0000 C 0 0 0 0 0 0 -2.8000 -0.6600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 1 0 2 9 2 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 10 11 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (5002) ST096632 > (5002) C10H11NO4 > (5002) 209.201675415039 > (5002) > (5002) 63 > (5002) B > (5002) 7 > (5002) MyriaScreenII > (5002) http://myriascreen.com/ > (5002) N1(C(CC(C1)C(=O)O)=O)Cc1occc1 > (5002) 1-(2-furylmethyl)-5-oxopyrrolidine-3-carboxylic acid > (5002) 5 > (5002) 4 > (5002) 4 > (5002) -2.78572344779968 > (5002) 0.201112911105156 > (5002) 4 > (5002) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 16 0 0 0 0 0 0 0 0999 V2000 0.3400 -0.0600 0.0000 C 0 0 0 0 0 0 0.9300 -0.8700 0.0000 C 0 0 0 0 0 0 0.3400 -1.6700 0.0000 N 0 0 0 0 0 0 -0.6100 -1.3700 0.0000 C 0 0 0 0 0 0 -0.6100 -0.3700 0.0000 C 0 0 0 0 0 0 -1.4700 0.1300 0.0000 C 0 0 0 0 0 0 -2.3400 -0.3700 0.0000 C 0 0 0 0 0 0 -2.3400 -1.3700 0.0000 C 0 0 0 0 0 0 -1.4700 -1.8700 0.0000 C 0 0 0 0 0 0 1.9200 -0.7700 0.0000 C 0 0 0 0 0 0 2.3400 0.1500 0.0000 C 0 0 0 0 0 0 1.7500 0.9600 0.0000 C 0 0 0 0 0 0 0.7500 0.8600 0.0000 C 0 0 0 0 0 0 2.1600 1.8700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 M END > (5003) ST096634 > (5003) C13H15N > (5003) 185.268844604492 > (5003) > (5003) 63 > (5003) C > (5003) 7 > (5003) MyriaScreenII > (5003) http://myriascreen.com/ > (5003) c12c([nH]c3c1cccc3)CCC(C2)C > (5003) 6-methyl-5,6,7,8,9-pentahydro-4aH-carbazole > (5003) 1 > (5003) 4 > (5003) 0 > (5003) -4.41172552108765 > (5003) 4.95452833175659 > (5003) 0 > (5003) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.2400 -0.7700 0.0000 N 0 0 0 0 0 0 -0.7500 -0.8100 0.0000 C 0 0 0 0 0 0 -1.0200 -1.7700 0.0000 N 0 0 0 0 0 0 -0.1900 -2.3300 0.0000 O 0 0 0 0 0 0 0.5900 -1.7200 0.0000 C 0 0 0 0 0 0 1.5500 -1.9900 0.0000 C 0 0 0 0 0 0 2.2700 -1.2900 0.0000 C 0 0 0 0 0 0 3.2300 -1.5600 0.0000 N 0 0 0 0 0 0 -1.3700 -0.0300 0.0000 C 0 0 0 0 0 0 -2.3500 -0.1700 0.0000 C 0 0 0 0 0 0 -2.9800 0.6100 0.0000 C 0 0 0 0 0 0 -2.6100 1.5400 0.0000 C 0 0 0 0 0 0 -1.6200 1.6900 0.0000 C 0 0 0 0 0 0 -0.9900 0.9100 0.0000 C 0 0 0 0 0 0 -3.2300 2.3300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 M END > (5004) ST096638 > (5004) C10H10FN3O > (5004) 207.207427978516 > (5004) HCl > (5004) 63 > (5004) D > (5004) 7 > (5004) MyriaScreenII > (5004) http://myriascreen.com/ > (5004) n1c(noc1CCN)c1ccc(cc1)F > (5004) 2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylamine > (5004) 4 > (5004) 4 > (5004) 2 > (5004) -2.8986234664917 > (5004) 0.513994514942169 > (5004) 1 > (5004) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.0100 -0.5100 0.0000 N 0 0 0 0 0 0 -0.8400 -1.0100 0.0000 N 0 0 0 0 0 0 -1.7100 -0.5100 0.0000 C 0 0 0 0 0 0 -2.5900 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4500 -0.4800 0.0000 C 0 0 0 0 0 0 -4.3200 -0.9700 0.0000 C 0 0 0 0 0 0 -4.3400 -1.9700 0.0000 C 0 0 0 0 0 0 -3.4600 -2.4900 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 -5.2100 -2.4600 0.0000 F 0 0 0 0 0 0 -1.7100 0.4800 0.0000 C 0 0 0 0 0 0 -0.8500 0.9800 0.0000 C 0 0 0 0 0 0 0.0100 0.4800 0.0000 C 0 0 0 0 0 0 0.8700 0.9800 0.0000 N 0 0 0 0 0 0 0.8700 1.9800 0.0000 C 0 0 0 0 0 0 1.7400 2.4900 0.0000 C 0 0 0 0 0 0 2.6000 1.9800 0.0000 N 0 0 0 0 0 0 2.6000 0.9800 0.0000 C 0 0 0 0 0 0 1.7400 0.4800 0.0000 C 0 0 0 0 0 0 3.4700 2.4800 0.0000 C 0 0 0 0 0 0 4.3400 1.9800 0.0000 C 0 0 0 0 0 0 5.2100 2.4800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 13 1 0 2 3 1 0 3 4 1 0 3 11 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 20 1 0 18 19 1 0 20 21 1 0 21 22 1 0 M END > (5005) ST096639 > (5005) C16H19FN4O > (5005) 302.351623535156 > (5005) > (5005) 63 > (5005) E > (5005) 7 > (5005) MyriaScreenII > (5005) http://myriascreen.com/ > (5005) n1nc(c2ccc(cc2)F)ccc1N1CCN(CC1)CCO > (5005) 2-{4-[6-(4-fluorophenyl)pyridazin-3-yl]piperazinyl}ethan-1-ol > (5005) 5 > (5005) 4 > (5005) 2 > (5005) -3.77629089355469 > (5005) 1.42563736438751 > (5005) 1 > (5005) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.1900 0.5900 0.0000 N 0 0 0 0 0 0 0.3300 1.0900 0.0000 N 0 0 0 0 0 0 -0.5400 0.5900 0.0000 C 0 0 0 0 0 0 -1.4100 1.0900 0.0000 N 0 0 0 0 0 0 -2.2700 0.5900 0.0000 C 0 0 0 0 0 0 -3.1400 1.0900 0.0000 C 0 0 0 0 0 0 -4.0800 0.7900 0.0000 O 0 0 0 0 0 0 -4.6700 1.6000 0.0000 C 0 0 0 0 0 0 -4.0800 2.4000 0.0000 C 0 0 0 0 0 0 -3.1400 2.1000 0.0000 C 0 0 0 0 0 0 -0.5400 -0.4000 0.0000 C 0 0 0 0 0 0 0.3300 -0.9000 0.0000 C 0 0 0 0 0 0 1.1900 -0.4000 0.0000 C 0 0 0 0 0 0 2.0600 -0.9000 0.0000 C 0 0 0 0 0 0 2.0600 -1.9100 0.0000 C 0 0 0 0 0 0 2.9200 -2.4000 0.0000 C 0 0 0 0 0 0 3.7900 -1.9100 0.0000 C 0 0 0 0 0 0 3.7900 -0.9000 0.0000 C 0 0 0 0 0 0 2.9300 -0.4000 0.0000 C 0 0 0 0 0 0 4.6700 -2.4000 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 13 1 0 2 3 1 0 3 4 1 0 3 11 2 0 4 5 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (5006) ST096642 > (5006) C15H16FN3O > (5006) 273.31005859375 > (5006) > (5006) 63 > (5006) F > (5006) 7 > (5006) MyriaScreenII > (5006) http://myriascreen.com/ > (5006) n1nc(NCC2OCCC2)ccc1c1ccc(cc1)F > (5006) [6-(4-fluorophenyl)pyridazin-3-yl](oxolan-2-ylmethyl)amine > (5006) 4 > (5006) 4 > (5006) 2 > (5006) -4.00224447250366 > (5006) 2.82140874862671 > (5006) 1 > (5006) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.5700 -0.1200 0.0000 C 0 0 0 0 0 0 -0.5400 -1.1400 0.0000 C 0 0 0 0 0 0 -1.4800 -1.4700 0.0000 S 0 0 0 0 0 0 -2.0900 -0.6600 0.0000 C 0 0 0 0 0 0 -1.5100 0.1600 0.0000 C 0 0 0 0 0 0 -1.8500 1.1000 0.0000 C 0 0 0 0 0 0 -3.0800 -0.6800 0.0000 C 0 0 0 0 0 0 -3.5600 -1.5500 0.0000 O 0 0 0 0 0 0 -3.5900 0.1800 0.0000 O 0 0 0 0 0 0 0.3400 -1.6300 0.0000 N 0 0 0 0 0 0 1.2100 -1.1000 0.0000 C 0 0 0 0 0 0 1.1900 -0.0900 0.0000 N 0 0 0 0 0 0 0.3000 0.4100 0.0000 C 0 0 0 0 0 0 0.2800 1.4000 0.0000 O 0 0 0 0 0 0 2.0400 0.4300 0.0000 C 0 0 0 0 0 0 2.9400 0.0400 0.0000 C 0 0 0 0 0 0 3.5900 0.7900 0.0000 C 0 0 0 0 0 0 3.0900 1.6300 0.0000 C 0 0 0 0 0 0 2.1200 1.4100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 15 19 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (5007) ST096656 > (5007) C13H14N2O3S > (5007) 278.331848144531 > (5007) > (5007) 63 > (5007) G > (5007) 7 > (5007) MyriaScreenII > (5007) http://myriascreen.com/ > (5007) c12c(sc(c2C)C(=O)O)ncn(c1=O)C1CCCC1 > (5007) 3-cyclopentyl-5-methyl-4-oxo-3-hydrothiopheno[2,3-d]pyrimidine-6-carboxylic ac id > (5007) 5 > (5007) 4 > (5007) 3 > (5007) -3.56071662902832 > (5007) 1.69995152950287 > (5007) 3 > (5007) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.9100 -0.2700 0.0000 C 0 0 0 0 0 0 -0.8800 -1.2800 0.0000 C 0 0 0 0 0 0 0.0000 -1.7800 0.0000 N 0 0 0 0 0 0 0.8800 -1.2500 0.0000 C 0 0 0 0 0 0 0.8600 -0.2300 0.0000 N 0 0 0 0 0 0 -0.0400 0.2600 0.0000 C 0 0 0 0 0 0 -0.0600 1.2600 0.0000 O 0 0 0 0 0 0 1.7000 0.2800 0.0000 C 0 0 0 0 0 0 2.5700 -0.2100 0.0000 C 0 0 0 0 0 0 3.4200 0.3000 0.0000 C 0 0 0 0 0 0 3.4000 1.2900 0.0000 C 0 0 0 0 0 0 2.5400 1.7800 0.0000 C 0 0 0 0 0 0 1.6800 1.2600 0.0000 C 0 0 0 0 0 0 -1.8200 -1.6100 0.0000 O 0 0 0 0 0 0 -2.4200 -0.8100 0.0000 C 0 0 0 0 0 0 -1.8500 0.0100 0.0000 C 0 0 0 0 0 0 -2.1800 0.9500 0.0000 C 0 0 0 0 0 0 -1.5300 1.7100 0.0000 O 0 0 0 0 0 0 -3.1600 1.1300 0.0000 O 0 0 0 0 0 0 -3.4200 -0.8300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 19 1 0 M END > (5008) ST096657 > (5008) C14H16N2O4 > (5008) 276.292114257813 > (5008) > (5008) 63 > (5008) H > (5008) 7 > (5008) MyriaScreenII > (5008) http://myriascreen.com/ > (5008) c12c(ncn(c1=O)C1CCCCC1)oc(c2C(=O)O)C > (5008) 3-cyclohexyl-6-methyl-4-oxo-3-hydrofurano[2,3-d]pyrimidine-5-carboxylic acid > (5008) 6 > (5008) 4 > (5008) 3 > (5008) -3.5770423412323 > (5008) 1.73577582836151 > (5008) 4 > (5008) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.3400 -0.0900 0.0000 C 0 0 0 0 0 0 -0.0400 -1.0600 0.0000 C 0 0 0 0 0 0 -0.8600 -1.6300 0.0000 O 0 0 0 0 0 0 -1.6600 -1.0300 0.0000 C 0 0 0 0 0 0 -1.3300 -0.0900 0.0000 N 0 0 0 0 0 0 -2.6100 -1.3100 0.0000 C 0 0 0 0 0 0 0.9100 -1.3900 0.0000 O 0 0 0 0 0 0 1.6600 -0.7300 0.0000 C 0 0 0 0 0 0 2.6100 -1.0500 0.0000 C 0 0 0 0 0 0 0.2500 0.7100 0.0000 C 0 0 0 0 0 0 -0.1500 1.6300 0.0000 O 0 0 0 0 0 0 1.2500 0.6000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 1 0 10 11 2 0 10 12 1 0 M END > (5009) ST096658 > (5009) C7H9NO4 > (5009) 171.152801513672 > (5009) > (5009) 63 > (5009) A > (5009) 8 > (5009) MyriaScreenII > (5009) http://myriascreen.com/ > (5009) c1(c(oc(n1)C)OCC)C(=O)O > (5009) 5-ethoxy-2-methyl-1,3-oxazole-4-carboxylic acid > (5009) 5 > (5009) 4 > (5009) 4 > (5009) -2.58438086509705 > (5009) 0.401400655508041 > (5009) 4 > (5009) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.4000 0.4200 0.0000 C 0 0 0 0 0 0 -1.3800 0.4300 0.0000 N 0 0 0 0 0 0 -1.7100 -0.5100 0.0000 C 0 0 0 0 0 0 -0.9100 -1.1200 0.0000 O 0 0 0 0 0 0 -0.1000 -0.5500 0.0000 C 0 0 0 0 0 0 0.8500 -0.8700 0.0000 N 0 0 0 0 0 0 1.6100 -0.2200 0.0000 C 0 0 0 0 0 0 2.5600 -0.5400 0.0000 C 0 0 0 0 0 0 2.4500 0.4500 0.0000 N 0 0 0 0 0 0 3.2700 1.0400 0.0000 C 0 0 0 0 0 0 1.5400 0.8600 0.0000 C 0 0 0 0 0 0 3.4200 -0.0400 0.0000 C 0 0 0 0 0 0 4.2900 -0.5400 0.0000 C 0 0 0 0 0 0 4.2900 -1.5400 0.0000 C 0 0 0 0 0 0 3.4200 -2.0400 0.0000 C 0 0 0 0 0 0 2.5600 -1.5400 0.0000 C 0 0 0 0 0 0 -2.6700 -0.8000 0.0000 C 0 0 0 0 0 0 -3.0000 -1.7500 0.0000 S 0 0 0 0 0 0 -4.0000 -1.7100 0.0000 C 0 0 0 0 0 0 -4.2900 -0.7600 0.0000 C 0 0 0 0 0 0 -3.4800 -0.1900 0.0000 C 0 0 0 0 0 0 0.2000 1.2300 0.0000 C 0 0 0 0 0 0 0.8000 2.0400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 22 1 0 2 3 2 0 3 4 1 0 3 17 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 12 1 0 8 16 1 0 9 10 1 0 9 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 20 21 1 0 22 23 3 0 M END > (5010) ST096662 > (5010) C17H22N4OS > (5010) 330.454040527344 > (5010) > (5010) 63 > (5010) B > (5010) 8 > (5010) MyriaScreenII > (5010) http://myriascreen.com/ > (5010) c1(nc(c2sccc2)oc1NCC1(N(C)C)CCCCC1)C#N > (5010) 5-({[(dimethylamino)cyclohexyl]methyl}amino)-2-(2-thienyl)-1,3-oxazole-4-carbo nitrile > (5010) 5 > (5010) 4 > (5010) 3 > (5010) -4.37166309356689 > (5010) 3.01089406013489 > (5010) 1 > (5010) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 1.4300 0.4300 0.0000 C 0 0 0 0 0 0 0.4500 0.4400 0.0000 N 0 0 0 0 0 0 0.1200 -0.5100 0.0000 C 0 0 0 0 0 0 0.9200 -1.1100 0.0000 O 0 0 0 0 0 0 1.7400 -0.5400 0.0000 C 0 0 0 0 0 0 2.6900 -0.8600 0.0000 N 0 0 0 0 0 0 3.4400 -0.2100 0.0000 C 0 0 0 0 0 0 4.3900 -0.5300 0.0000 C 0 0 0 0 0 0 4.2800 0.4700 0.0000 N 0 0 0 0 0 0 3.3800 0.8800 0.0000 C 0 0 0 0 0 0 5.1000 1.0500 0.0000 C 0 0 0 0 0 0 4.3900 -1.5300 0.0000 C 0 0 0 0 0 0 5.2500 -2.0200 0.0000 C 0 0 0 0 0 0 6.1200 -1.5300 0.0000 C 0 0 0 0 0 0 6.1200 -0.5300 0.0000 C 0 0 0 0 0 0 5.2500 -0.0200 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7900 0.0000 C 0 0 0 0 0 0 -1.5700 -0.1000 0.0000 C 0 0 0 0 0 0 -2.5200 -0.3900 0.0000 C 0 0 0 0 0 0 -2.7500 -1.3600 0.0000 C 0 0 0 0 0 0 -2.0300 -2.0500 0.0000 C 0 0 0 0 0 0 -1.0700 -1.7600 0.0000 C 0 0 0 0 0 0 -3.7100 -1.6400 0.0000 C 0 0 0 0 0 0 -4.4400 -0.9500 0.0000 C 0 0 0 0 0 0 -5.4000 -1.2400 0.0000 C 0 0 0 0 0 0 -6.1200 -0.5500 0.0000 C 0 0 0 0 0 0 2.0300 1.2400 0.0000 C 0 0 0 0 0 0 2.6300 2.0500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 27 1 0 2 3 2 0 3 4 1 0 3 17 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 12 1 0 8 16 1 0 9 10 1 0 9 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 23 1 0 21 22 1 0 23 24 1 0 24 25 1 0 25 26 1 0 27 28 3 0 M END > (5011) ST096663 > (5011) C23H38N4O > (5011) 386.581085205078 > (5011) > (5011) 63 > (5011) C > (5011) 8 > (5011) MyriaScreenII > (5011) http://myriascreen.com/ > (5011) c1(nc(C2CCC(CC2)CCCC)oc1NCC1(N(C)C)CCCCC1)C#N > (5011) 5-({[(dimethylamino)cyclohexyl]methyl}amino)-2-(4-butylcyclohexyl)-1,3-oxazole -4-carbonitrile > (5011) 5 > (5011) 3 > (5011) 6 > (5011) -5.67097902297974 > (5011) 6.01459550857544 > (5011) 1 > (5011) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.6600 0.0200 0.0000 C 0 0 0 0 0 0 -0.6600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.6000 -1.3100 0.0000 S 0 0 0 0 0 0 -2.1800 -0.5000 0.0000 C 0 0 0 0 0 0 -1.6000 0.3100 0.0000 C 0 0 0 0 0 0 -1.9200 1.2600 0.0000 C 0 0 0 0 0 0 -3.1800 -0.5000 0.0000 C 0 0 0 0 0 0 -3.6800 0.3700 0.0000 O 0 0 0 0 0 0 -3.6800 -1.3600 0.0000 O 0 0 0 0 0 0 0.2100 -1.5000 0.0000 N 0 0 0 0 0 0 1.0800 -1.0000 0.0000 C 0 0 0 0 0 0 1.0800 0.0000 0.0000 N 0 0 0 0 0 0 0.2100 0.5100 0.0000 C 0 0 0 0 0 0 0.2100 1.5000 0.0000 O 0 0 0 0 0 0 1.9400 0.5000 0.0000 C 0 0 0 0 0 0 2.8200 0.0000 0.0000 C 0 0 0 0 0 0 3.6800 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 16 17 2 0 M END > (5012) ST096664 > (5012) C11H10N2O3S > (5012) 250.278076171875 > (5012) > (5012) 63 > (5012) D > (5012) 8 > (5012) MyriaScreenII > (5012) http://myriascreen.com/ > (5012) c12c(sc(c1C)C(=O)O)ncn(c2=O)CC=C > (5012) 5-methyl-4-oxo-3-prop-2-enyl-3-hydrothiopheno[2,3-d]pyrimidine-6-carboxylic ac id > (5012) 5 > (5012) 4 > (5012) 4 > (5012) -3.12705612182617 > (5012) 0.721971392631531 > (5012) 3 > (5012) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.0200 0.0100 0.0000 C 0 0 0 0 0 0 -1.0200 -1.0000 0.0000 C 0 0 0 0 0 0 -1.9600 -1.3100 0.0000 S 0 0 0 0 0 0 -2.5300 -0.5100 0.0000 C 0 0 0 0 0 0 -1.9600 0.3100 0.0000 C 0 0 0 0 0 0 -2.2700 1.2600 0.0000 C 0 0 0 0 0 0 -3.5300 -0.5000 0.0000 C 0 0 0 0 0 0 -4.0300 0.3700 0.0000 O 0 0 0 0 0 0 -4.0400 -1.3600 0.0000 O 0 0 0 0 0 0 -0.1500 -1.5000 0.0000 N 0 0 0 0 0 0 0.7200 -1.0000 0.0000 C 0 0 0 0 0 0 0.7200 0.0000 0.0000 N 0 0 0 0 0 0 -0.1500 0.5100 0.0000 C 0 0 0 0 0 0 -0.1400 1.5000 0.0000 O 0 0 0 0 0 0 1.5900 0.5000 0.0000 C 0 0 0 0 0 0 2.4600 0.0000 0.0000 C 0 0 0 0 0 0 2.5600 -1.0000 0.0000 O 0 0 0 0 0 0 3.5400 -1.2000 0.0000 C 0 0 0 0 0 0 4.0400 -0.3200 0.0000 C 0 0 0 0 0 0 3.3800 0.4100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 16 17 1 0 16 20 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (5013) ST096665 > (5013) C13H14N2O4S > (5013) 294.331237792969 > (5013) > (5013) 63 > (5013) E > (5013) 8 > (5013) MyriaScreenII > (5013) http://myriascreen.com/ > (5013) c12c(sc(c1C)C(=O)O)ncn(c2=O)CC1OCCC1 > (5013) 5-methyl-4-oxo-3-(oxolan-2-ylmethyl)-3-hydrothiopheno[2,3-d]pyrimidine-6-carbo xylic acid > (5013) 6 > (5013) 4 > (5013) 4 > (5013) -3.23749399185181 > (5013) 0.442256391048431 > (5013) 4 > (5013) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 1.8900 -0.4100 0.0000 C 0 0 0 0 0 0 0.8900 -0.4100 0.0000 N 0 0 0 0 0 0 0.5800 -1.3600 0.0000 C 0 0 0 0 0 0 1.3900 -1.9400 0.0000 O 0 0 0 0 0 0 2.2000 -1.3600 0.0000 N 0 0 0 0 0 0 -0.3700 -1.6700 0.0000 C 0 0 0 0 0 0 -1.1200 -1.0000 0.0000 C 0 0 0 0 0 0 -2.0700 -1.3100 0.0000 C 0 0 0 0 0 0 -2.8200 -0.6400 0.0000 C 0 0 0 0 0 0 -3.7700 -0.9500 0.0000 O 0 0 0 0 0 0 -2.6200 0.3400 0.0000 O 0 0 0 0 0 0 2.4700 0.4000 0.0000 C 0 0 0 0 0 0 3.4700 0.4100 0.0000 S 0 0 0 0 0 0 3.7700 1.3600 0.0000 C 0 0 0 0 0 0 2.9500 1.9400 0.0000 C 0 0 0 0 0 0 2.1600 1.3500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 12 1 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (5014) ST096669 > (5014) C10H10N2O3S > (5014) 238.267074584961 > (5014) > (5014) 63 > (5014) F > (5014) 8 > (5014) MyriaScreenII > (5014) http://myriascreen.com/ > (5014) c1(nc(CCCC(=O)O)on1)c1sccc1 > (5014) 4-(3-(2-thienyl)-1,2,4-oxadiazol-5-yl)butanoic acid > (5014) 5 > (5014) 4 > (5014) 6 > (5014) -3.27344369888306 > (5014) 1.47649121284485 > (5014) 3 > (5014) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.4400 0.5100 0.0000 C 0 0 0 0 0 0 -0.4400 0.0100 0.0000 N 0 0 0 0 0 0 -0.4400 -0.9900 0.0000 C 0 0 0 0 0 0 -1.3000 -1.4900 0.0000 C 0 0 0 0 0 0 -2.1600 -0.9900 0.0000 C 0 0 0 0 0 0 -2.1600 0.0100 0.0000 C 0 0 0 0 0 0 -1.3000 0.5100 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.4900 0.0000 C 0 0 0 0 0 0 3.0300 -0.0100 0.0000 N 0 0 0 0 0 0 3.0200 -1.0100 0.0000 C 0 0 0 0 0 0 2.1500 -1.5100 0.0000 C 0 0 0 0 0 0 1.2900 -1.0100 0.0000 C 0 0 0 0 0 0 0.4400 1.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 15 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (5015) ST096670 > (5015) C12H22N2O > (5015) 210.319564819336 > (5015) HCl > (5015) 63 > (5015) G > (5015) 8 > (5015) MyriaScreenII > (5015) http://myriascreen.com/ > (5015) C(N1CCC(CC1)C)(C1CNCCC1)=O > (5015) 4-methylpiperidyl 3-piperidyl ketone > (5015) 3 > (5015) 4 > (5015) 1 > (5015) -3.92998385429382 > (5015) 3.2438006401062 > (5015) 1 > (5015) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.4200 1.7200 0.0000 C 0 0 0 0 0 0 0.7400 0.7700 0.0000 C 0 0 0 0 0 0 1.7400 0.7900 0.0000 O 0 0 0 0 0 0 2.0400 1.7400 0.0000 C 0 0 0 0 0 0 1.2100 2.3300 0.0000 N 0 0 0 0 0 0 2.9800 2.0700 0.0000 C 0 0 0 0 0 0 0.1700 -0.0500 0.0000 N 0 0 0 0 0 0 -0.8300 0.0400 0.0000 C 0 0 0 0 0 0 -1.4000 -0.7800 0.0000 C 0 0 0 0 0 0 -1.0800 -1.7400 0.0000 C 0 0 0 0 0 0 -1.8700 -2.3300 0.0000 O 0 0 0 0 0 0 -2.6900 -1.7400 0.0000 N 0 0 0 0 0 0 -2.3800 -0.7900 0.0000 C 0 0 0 0 0 0 -2.9800 0.0100 0.0000 C 0 0 0 0 0 0 -0.1200 -2.0400 0.0000 C 0 0 0 0 0 0 -0.5400 2.0100 0.0000 C 0 0 0 0 0 0 -1.4900 2.3000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 16 17 3 0 M END > (5016) ST096671 > (5016) C11H12N4O2 > (5016) 232.242034912109 > (5016) > (5016) 63 > (5016) H > (5016) 8 > (5016) MyriaScreenII > (5016) http://myriascreen.com/ > (5016) c1(c(oc(n1)C)NCc1c(onc1C)C)C#N > (5016) 5-{[(3,5-dimethylisoxazol-4-yl)methyl]amino}-2-methyl-1,3-oxazole-4-carbonitri le > (5016) 6 > (5016) 4 > (5016) 2 > (5016) -3.08803796768188 > (5016) 0.660386860370636 > (5016) 2 > (5016) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 1.8400 0.4800 0.0000 C 0 0 0 0 0 0 0.9200 0.0900 0.0000 C 0 0 0 0 0 0 0.0900 0.7500 0.0000 C 0 0 0 0 0 0 -0.8300 0.3900 0.0000 C 0 0 0 0 0 0 -1.0100 -0.6100 0.0000 O 0 0 0 0 0 0 -1.6600 1.0100 0.0000 O 0 0 0 0 0 0 -2.5800 0.6600 0.0000 C 0 0 0 0 0 0 0.7500 -0.8700 0.0000 N 0 0 0 0 0 0 1.4900 -1.4900 0.0000 C 0 0 0 0 0 0 2.4000 -1.1400 0.0000 C 0 0 0 0 0 0 2.5800 -0.1700 0.0000 N 0 0 0 0 0 0 2.0600 1.4900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 12 2 0 2 3 1 0 2 8 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > (5017) ST096674 > (5017) C7H12N2O3 > (5017) 172.183959960938 > (5017) > (5017) 63 > (5017) A > (5017) 9 > (5017) MyriaScreenII > (5017) http://myriascreen.com/ > (5017) C1(C(CC(=O)OC)NCCN1)=O > (5017) methyl 2-(3-oxopiperazin-2-yl)acetate > (5017) 5 > (5017) 4 > (5017) 3 > (5017) -2.2004406452179 > (5017) -1.09602332115173 > (5017) 3 > (5017) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 1.4400 -0.1500 0.0000 N 0 0 0 0 0 0 2.2400 0.4300 0.0000 C 0 0 0 0 0 0 1.9400 1.3900 0.0000 C 0 0 0 0 0 0 0.9300 1.3900 0.0000 C 0 0 0 0 0 0 0.6200 0.4400 0.0000 C 0 0 0 0 0 0 -0.2600 -0.0300 0.0000 C 0 0 0 0 0 0 -0.4100 -1.0000 0.0000 S 0 0 0 0 0 0 -1.3900 -1.1600 0.0000 C 0 0 0 0 0 0 -1.8500 -0.2700 0.0000 C 0 0 0 0 0 0 -1.1600 0.4300 0.0000 C 0 0 0 0 0 0 0.3400 2.1900 0.0000 C 0 0 0 0 0 0 -0.6200 2.5200 0.0000 C 0 0 0 0 0 0 -1.4300 1.9400 0.0000 O 0 0 0 0 0 0 -2.2300 2.5400 0.0000 C 0 0 0 0 0 0 -1.9100 3.5000 0.0000 C 0 0 0 0 0 0 -0.9200 3.4900 0.0000 C 0 0 0 0 0 0 -3.1900 2.2600 0.0000 C 0 0 0 0 0 0 0.7400 3.1100 0.0000 O 0 0 0 0 0 0 2.5200 2.1900 0.0000 O 0 0 0 0 0 0 3.1900 0.1200 0.0000 O 0 0 0 0 0 0 1.4400 -1.1500 0.0000 C 0 0 0 0 0 0 2.2600 -1.7600 0.0000 N 0 0 0 0 0 0 1.9400 -2.7100 0.0000 O 0 0 0 0 0 0 0.9400 -2.6900 0.0000 C 0 0 0 0 0 0 0.6400 -1.7400 0.0000 C 0 0 0 0 0 0 0.3500 -3.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 1 0 2 20 2 0 3 4 2 0 3 19 1 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 18 2 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 21 22 2 0 21 25 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 M END > (5018) ST096677 > (5018) C18H14N2O5S > (5018) 370.385650634766 > (5018) > (5018) 63 > (5018) B > (5018) 9 > (5018) MyriaScreenII > (5018) http://myriascreen.com/ > (5018) N1(C(C(O)=C(C1c1sccc1)C(c1oc(C)cc1)=O)=O)c1noc(c1)C > (5018) 3-hydroxy-4-[(5-methyl(2-furyl))carbonyl]-1-(5-methylisoxazol-3-yl)-5-(2-thien yl)-3-pyrrolin-2-one > (5018) 7 > (5018) 4 > (5018) 4 > (5018) -4.2930793762207 > (5018) 2.59567737579346 > (5018) 5 > (5018) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 0.5600 0.1000 0.0000 O 0 0 0 0 0 0 -0.0300 0.9100 0.0000 C 0 0 0 0 0 0 0.5600 1.7200 0.0000 N 0 0 0 0 0 0 1.5200 1.4100 0.0000 N 0 0 0 0 0 0 1.5100 0.4100 0.0000 C 0 0 0 0 0 0 2.3200 -0.1900 0.0000 S 0 0 0 0 0 0 2.2100 -1.1800 0.0000 C 0 0 0 0 0 0 3.0200 -1.7700 0.0000 C 0 0 0 0 0 0 -1.0300 0.9000 0.0000 C 0 0 0 0 0 0 -1.5300 0.0400 0.0000 C 0 0 0 0 0 0 -2.5300 0.0400 0.0000 C 0 0 0 0 0 0 -3.0200 0.9100 0.0000 N 0 0 0 0 0 0 -2.5200 1.7700 0.0000 C 0 0 0 0 0 0 -1.5200 1.7700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 M END > (5019) ST096679 > (5019) C9H9N3OS > (5019) 207.256072998047 > (5019) + > (5019) 63 > (5019) C > (5019) 9 > (5019) MyriaScreenII > (5019) http://myriascreen.com/ > (5019) o1c(nnc1SCC)c1ccncc1 > (5019) 2-ethylthio-5-(4-pyridyl)-1,3,4-oxadiazole > (5019) 4 > (5019) 4 > (5019) 2 > (5019) -3.16093444824219 > (5019) 0.902671277523041 > (5019) 1 > (5019) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.0200 0.9200 0.0000 C 0 0 0 0 0 0 -0.0200 -0.0200 0.0000 C 0 0 0 0 0 0 0.7900 -0.4800 0.0000 N 0 0 0 0 0 0 1.6000 -0.0200 0.0000 C 0 0 0 0 0 0 1.6000 0.9200 0.0000 N 0 0 0 0 0 0 0.7900 1.4000 0.0000 C 0 0 0 0 0 0 0.7900 2.3300 0.0000 O 0 0 0 0 0 0 2.4100 1.3900 0.0000 C 0 0 0 0 0 0 2.4200 2.3500 0.0000 C 0 0 0 0 0 0 3.2500 2.8200 0.0000 C 0 0 0 0 0 0 2.4100 -0.4900 0.0000 S 0 0 0 0 0 0 2.4100 -1.4300 0.0000 C 0 0 0 0 0 0 3.2100 -1.8900 0.0000 C 0 0 0 0 0 0 3.2100 -2.8200 0.0000 C 0 0 0 0 0 0 -0.8200 -0.4900 0.0000 S 0 0 0 0 0 0 -1.6300 -0.0200 0.0000 C 0 0 0 0 0 0 -1.6300 0.9200 0.0000 C 0 0 0 0 0 0 -3.2500 0.9200 0.0000 C 0 0 0 0 0 0 -3.2500 -0.0100 0.0000 C 0 0 0 0 0 0 -2.4400 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (5020) ST096681 > (5020) C15H18N2OS2 > (5020) 306.452789306641 > (5020) + > (5020) 63 > (5020) D > (5020) 9 > (5020) MyriaScreenII > (5020) http://myriascreen.com/ > (5020) c12c(NC(N(C1=O)CC=C)SCC=C)sc1c2CCC1 > (5020) 3-prop-2-enyl-2-prop-2-enylthio-1,2,3,5,6,7-hexahydrocyclopenta[2,1-d]pyrimidi no[4,5-b]thiophen-4-one > (5020) 3 > (5020) 4 > (5020) 5 > (5020) -4.38619613647461 > (5020) 3.41126918792725 > (5020) 1 > (5020) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -0.1800 0.4200 0.0000 C 0 0 0 0 0 0 -0.7700 -0.3900 0.0000 C 0 0 0 0 0 0 -0.4800 -1.3500 0.0000 O 0 0 0 0 0 0 -1.7400 -0.0500 0.0000 N 0 0 0 0 0 0 -2.5300 -0.6600 0.0000 C 0 0 0 0 0 0 -2.3900 -1.6500 0.0000 C 0 0 0 0 0 0 -3.2000 -2.2600 0.0000 C 0 0 0 0 0 0 -4.1200 -1.8800 0.0000 C 0 0 0 0 0 0 -4.2400 -0.8800 0.0000 C 0 0 0 0 0 0 -3.4400 -0.2700 0.0000 C 0 0 0 0 0 0 -3.1000 -3.2600 0.0000 C 0 0 0 0 0 0 -2.1100 -3.1700 0.0000 F 0 0 0 0 0 0 -4.0900 -3.3400 0.0000 F 0 0 0 0 0 0 -3.0200 -4.2300 0.0000 F 0 0 0 0 0 0 -1.7200 0.9100 0.0000 N 0 0 0 0 0 0 -0.7700 1.2300 0.0000 C 0 0 0 0 0 0 -0.4600 2.2100 0.0000 O 0 0 0 0 0 0 0.8400 0.5200 0.0000 C 0 0 0 0 0 0 1.2400 1.4300 0.0000 C 0 0 0 0 0 0 2.2400 1.5200 0.0000 C 0 0 0 0 0 0 2.6500 2.4600 0.0000 C 0 0 0 0 0 0 2.0700 3.2600 0.0000 C 0 0 0 0 0 0 1.0600 3.1600 0.0000 C 0 0 0 0 0 0 0.6500 2.2400 0.0000 C 0 0 0 0 0 0 2.5100 4.1600 0.0000 O 0 0 0 0 0 0 3.5000 4.2300 0.0000 C 0 0 0 0 0 0 3.6500 2.5900 0.0000 N 0 0 0 0 0 0 3.7800 2.9200 0.0000 O 0 0 0 0 0 0 4.2400 1.8000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 2 0 2 3 2 0 2 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 7 11 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 13 1 0 11 14 1 0 15 16 1 0 16 17 2 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 21 27 1 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 1 0 27 28 2 0 27 29 1 0 M CHG 2 27 1 29 -1 M END > (5021) ST000104 > (5021) C18H12F3N3O5 > (5021) 407.305694580078 > (5021) > (5021) 63 > (5021) E > (5021) 9 > (5021) MyriaScreenII > (5021) http://myriascreen.com/ > (5021) C1(/C(N(c2cc(C(F)(F)F)ccc2)NC1=O)=O)=C\c1cc([N+]([O-])=O)c(cc1)OC > (5021) 4-[(4-methoxy-3-nitrophenyl)methylene]-1-[3-(trifluoromethyl)phenyl]-1,2-diazo lidine-3,5-dione > (5021) 8 > (5021) 4 > (5021) 2 > (5021) -4.20878934860229 > (5021) 2.52867960929871 > (5021) 5 > (5021) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2400 0.0000 N 0 0 0 0 0 0 0.4200 1.7500 0.0000 C 0 0 0 0 0 0 1.2800 2.2500 0.0000 N 0 0 0 0 0 0 -1.2900 1.7400 0.0000 C 0 0 0 0 0 0 -1.2900 2.7500 0.0000 C 0 0 0 0 0 0 -2.1600 3.2600 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 0.4300 -1.2600 0.0000 C 0 0 0 0 0 0 1.3000 -1.7600 0.0000 N 0 0 0 0 0 0 2.1700 -1.2700 0.0000 C 0 0 0 0 0 0 2.1700 -0.2700 0.0000 C 0 0 0 0 0 0 3.0300 -1.7700 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7600 0.0000 N 0 0 0 0 0 0 -1.3000 -1.2600 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7600 0.0000 N 0 0 0 0 0 0 -2.1700 -2.7600 0.0000 C 0 0 0 0 0 0 -1.3000 -3.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -3.2600 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 20 2 0 2 3 1 0 2 5 1 0 3 4 3 0 5 6 1 0 6 7 1 0 8 9 2 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 11 13 1 0 14 15 2 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 17 19 1 0 M END > (5022) ST000281 > (5022) C13H23N7 > (5022) 277.372802734375 > (5022) > (5022) 63 > (5022) F > (5022) 9 > (5022) MyriaScreenII > (5022) http://myriascreen.com/ > (5022) c1(nc(NC(C)C)nc(n1)NC(C)C)N(C#N)CCC > (5022) amino{4,6-bis[(methylethyl)amino](1,3,5-triazin-2-yl)}propylcarbonitrile > (5022) 7 > (5022) 4 > (5022) 4 > (5022) -3.4430079460144 > (5022) 0.782812714576721 > (5022) 0 > (5022) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 21 0 0 0 0 0 0 0 0999 V2000 -1.2900 0.0000 0.0000 C 0 0 0 0 0 0 -1.2900 1.0000 0.0000 C 0 0 0 0 0 0 -2.1500 1.5000 0.0000 C 0 0 0 0 0 0 -3.0400 0.9800 0.0000 C 0 0 0 0 0 0 -3.9000 1.4900 0.0000 C 0 0 0 0 0 0 -4.7700 1.0000 0.0000 C 0 0 0 0 0 0 -4.7700 0.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0400 -0.0100 0.0000 C 0 0 0 0 0 0 -0.4300 1.4900 0.0000 C 0 0 0 0 0 0 0.4200 0.9800 0.0000 C 0 0 0 0 0 0 1.2800 1.4800 0.0000 C 0 0 0 0 0 0 2.1400 0.9700 0.0000 O 0 0 0 0 0 0 3.0400 1.4900 0.0000 C 0 0 0 0 0 0 3.9000 0.9800 0.0000 C 0 0 0 0 0 0 3.9200 -0.0200 0.0000 C 0 0 0 0 0 0 4.7700 1.4800 0.0000 C 0 0 0 0 0 0 0.4200 -0.0100 0.0000 O 0 0 0 0 0 0 -0.4000 -0.5000 0.0000 N 0 0 0 0 0 0 -0.4000 -1.5000 0.0000 N 0 0 0 0 0 0 -2.1500 -0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 21 2 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 11 18 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 19 20 1 0 M END > (5023) ST000293 > (5023) C16H26N2O3 > (5023) 294.394134521484 > (5023) > (5023) 63 > (5023) G > (5023) 9 > (5023) MyriaScreenII > (5023) http://myriascreen.com/ > (5023) C(C(Cc1ccccc1)CC(O)COCC(C)C)(=O)NN > (5023) 5-???-1-(2-methylpropoxy)-4-benzylpentan-2-ol > (5023) 5 > (5023) 4 > (5023) 9 > (5023) -3.52744722366333 > (5023) 1.32363641262054 > (5023) 3 > (5023) 4 $$$$ 12131116032D http://www.chemnavigator.com 32 34 0 0 0 0 0 0 0 0999 V2000 -4.4600 0.5800 0.0000 C 0 0 0 0 0 0 -5.0300 -0.2300 0.0000 C 0 0 0 0 0 0 -4.4600 -1.0600 0.0000 C 0 0 0 0 0 0 -4.7900 -2.0200 0.0000 C 0 0 0 0 0 0 -3.5200 -0.7600 0.0000 N 0 0 0 0 0 0 -2.6500 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7800 -0.7600 0.0000 C 0 0 0 0 0 0 -0.9100 -1.2500 0.0000 N 0 0 0 0 0 0 -0.0400 -0.7600 0.0000 C 0 0 0 0 0 0 -0.0400 0.2500 0.0000 C 0 0 0 0 0 0 0.8300 0.7600 0.0000 C 0 0 0 0 0 0 1.7000 0.2500 0.0000 C 0 0 0 0 0 0 1.7000 -0.7600 0.0000 C 0 0 0 0 0 0 0.8300 -1.2500 0.0000 C 0 0 0 0 0 0 2.5700 -1.2500 0.0000 O 0 0 0 0 0 0 3.4300 -0.7600 0.0000 C 0 0 0 0 0 0 3.4300 0.2500 0.0000 C 0 0 0 0 0 0 4.3000 0.7600 0.0000 C 0 0 0 0 0 0 5.1600 0.2500 0.0000 C 0 0 0 0 0 0 5.1600 -0.7600 0.0000 C 0 0 0 0 0 0 4.3000 -1.2500 0.0000 C 0 0 0 0 0 0 4.3000 -2.2400 0.0000 Cl 0 0 0 0 0 0 6.0300 0.7600 0.0000 Cl 0 0 0 0 0 0 0.8300 1.7500 0.0000 N 0 0 0 0 0 0 1.7000 2.2400 0.0000 O 0 0 0 0 0 0 -0.0400 2.2400 0.0000 O 0 0 0 0 0 0 -1.7800 0.2500 0.0000 O 0 0 0 0 0 0 -3.5200 0.2500 0.0000 N 0 0 0 0 0 0 -6.0300 -0.2300 0.0000 Cl 0 0 0 0 0 0 -4.7900 1.5300 0.0000 N 0 0 0 0 0 0 -5.7600 1.7100 0.0000 O 0 0 0 0 0 0 -4.1300 2.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 28 2 0 1 30 1 0 2 3 2 0 2 29 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 28 1 0 6 7 1 0 7 8 1 0 7 27 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 24 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 23 1 0 20 21 2 0 21 22 1 0 24 25 1 0 24 26 2 0 30 31 1 0 30 32 2 0 M CHG 4 24 1 25 -1 30 1 31 -1 M END > (5024) ST000424 > (5024) C18H12Cl3N5O6 > (5024) 500.681488037109 > (5024) > (5024) 63 > (5024) H > (5024) 9 > (5024) MyriaScreenII > (5024) http://myriascreen.com/ > (5024) c1(c(c(C)n(n1)CC(Nc1cc([N+]([O-])=O)cc(c1)Oc1c(cc(cc1)Cl)Cl)=O)Cl)[N+]([O-])=O > (5024) N-[5-(2,4-dichlorophenoxy)-3-nitrophenyl]-2-(4-chloro-5-methyl-3-nitropyrazoly l)acetamide > (5024) 11 > (5024) 4 > (5024) 4 > (5024) -5.24273586273193 > (5024) 4.86705017089844 > (5024) 6 > (5024) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 0.3400 -0.4200 0.0000 C 0 0 0 0 0 0 1.0800 -0.9800 0.0000 C 0 0 0 0 0 0 0.9800 -2.0000 0.0000 C 0 0 0 0 0 0 0.1000 -2.4600 0.0000 C 0 0 0 0 0 0 -0.7000 -1.8300 0.0000 C 0 0 0 0 0 0 -0.5800 -0.7900 0.0000 C 0 0 0 0 0 0 -0.8600 -0.6000 0.0000 O 0 0 0 0 0 0 0.6100 -3.3100 0.0000 C 0 0 0 0 0 0 -0.6700 -3.0700 0.0000 C 0 0 0 0 0 0 2.0500 -0.7400 0.0000 N 0 0 0 0 0 0 2.5200 0.1000 0.0000 C 0 0 0 0 0 0 3.5400 0.1200 0.0000 C 0 0 0 0 0 0 4.0900 0.9300 0.0000 C 0 0 0 0 0 0 3.6000 1.8700 0.0000 C 0 0 0 0 0 0 2.5500 1.8700 0.0000 C 0 0 0 0 0 0 2.0500 0.9700 0.0000 C 0 0 0 0 0 0 1.0200 1.1700 0.0000 N 0 0 0 0 0 0 0.3200 0.5200 0.0000 C 0 0 0 0 0 0 -0.5600 0.9500 0.0000 C 0 0 0 0 0 0 -1.3900 0.3600 0.0000 C 0 0 0 0 0 0 -2.3100 0.8000 0.0000 C 0 0 0 0 0 0 -2.4300 1.8100 0.0000 C 0 0 0 0 0 0 -1.5900 2.3900 0.0000 C 0 0 0 0 0 0 -0.6500 1.9600 0.0000 C 0 0 0 0 0 0 -3.3300 2.2200 0.0000 N 0 0 0 0 0 0 -3.4100 3.1900 0.0000 O 0 0 0 0 0 0 -4.1100 1.6300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 8 1 0 4 9 1 0 5 6 1 0 6 7 2 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 2 0 25 27 1 0 M CHG 2 25 1 27 -1 M END > (5025) ST000441 > (5025) C21H21N3O3 > (5025) 363.416168212891 > (5025) > (5025) 63 > (5025) A > (5025) 10 > (5025) MyriaScreenII > (5025) http://myriascreen.com/ > (5025) C12=C(Nc3ccccc3NC1c1ccc([N+]([O-])=O)cc1)CC(CC2=O)(C)C > (5025) 3,3-dimethyl-11-(4-nitrophenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f] 1,4-diazepin-1-one > (5025) 6 > (5025) 4 > (5025) 0 > (5025) -4.82396745681763 > (5025) 4.33851861953735 > (5025) 3 > (5025) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 2.8500 -1.4500 0.0000 C 0 0 0 0 0 0 3.3800 -0.5800 0.0000 C 0 0 0 0 0 0 4.3800 -0.5800 0.0000 O 0 0 0 0 0 0 2.8500 0.3000 0.0000 N 0 0 0 0 0 0 1.8500 0.3000 0.0000 C 0 0 0 0 0 0 1.4000 1.1700 0.0000 C 0 0 0 0 0 0 0.4000 1.2500 0.0000 C 0 0 0 0 0 0 -0.1600 0.4100 0.0000 C 0 0 0 0 0 0 -1.1300 0.4500 0.0000 C 0 0 0 0 0 0 -1.7100 -0.3400 0.0000 C 0 0 0 0 0 0 -2.6700 -0.0600 0.0000 N 0 0 0 0 0 0 -2.6700 0.9700 0.0000 C 0 0 0 0 0 0 -3.5100 1.4500 0.0000 C 0 0 0 0 0 0 -4.3800 0.9700 0.0000 C 0 0 0 0 0 0 -4.3800 -0.0600 0.0000 C 0 0 0 0 0 0 -3.5100 -0.5400 0.0000 C 0 0 0 0 0 0 -1.7100 1.2500 0.0000 N 0 0 0 0 0 0 0.2900 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5800 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 19 2 0 6 7 2 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 2 0 9 17 1 0 10 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 1 0 M END > (5026) ST000692 > (5026) C15H13N3O > (5026) 251.287841796875 > (5026) > (5026) 63 > (5026) B > (5026) 10 > (5026) MyriaScreenII > (5026) http://myriascreen.com/ > (5026) CC(Nc1ccc(c2nc3n(cccc3)c2)cc1)=O > (5026) N-(4-(4-hydroimidazo[1,2-a]pyridin-2-yl)phenyl)acetamide > (5026) 4 > (5026) 4 > (5026) 0 > (5026) -4.09258699417114 > (5026) 3.12116289138794 > (5026) 1 > (5026) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 0.2200 -1.0300 0.0000 C 0 0 0 0 0 0 0.6700 -0.1300 0.0000 C 0 0 0 0 0 0 0.2200 0.7600 0.0000 N 0 0 0 0 0 0 1.6700 -0.2900 0.0000 N 0 0 0 0 0 0 1.8300 -1.2700 0.0000 C 0 0 0 0 0 0 2.7200 -1.7600 0.0000 S 0 0 0 0 0 0 0.9600 -1.7400 0.0000 S 0 0 0 0 0 0 2.3600 0.4500 0.0000 C 0 0 0 0 0 0 3.3500 0.2200 0.0000 C 0 0 0 0 0 0 4.0200 0.9400 0.0000 C 0 0 0 0 0 0 3.7300 1.9000 0.0000 C 0 0 0 0 0 0 2.7700 2.1200 0.0000 C 0 0 0 0 0 0 2.0800 1.3800 0.0000 C 0 0 0 0 0 0 -0.7600 -1.0900 0.0000 C 0 0 0 0 0 0 -1.3400 -1.9200 0.0000 N 0 0 0 0 0 0 -2.2800 -1.6100 0.0000 C 0 0 0 0 0 0 -2.2800 -0.6000 0.0000 C 0 0 0 0 0 0 -3.1500 -0.1100 0.0000 C 0 0 0 0 0 0 -4.0200 -0.6000 0.0000 C 0 0 0 0 0 0 -4.0200 -1.6300 0.0000 C 0 0 0 0 0 0 -3.1500 -2.1200 0.0000 C 0 0 0 0 0 0 -1.3400 -0.3100 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 14 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 22 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (5027) ST000708 > (5027) C16H12N4S2 > (5027) 324.430236816406 > (5027) > (5027) 63 > (5027) C > (5027) 10 > (5027) MyriaScreenII > (5027) http://myriascreen.com/ > (5027) c1(c(n(c2ccccc2)c(s1)=S)N)c1nc2ccccc2[nH]1 > (5027) 4-amino-5-benzimidazol-2-yl-3-phenyl-1,3-thiazoline-2-thione > (5027) 4 > (5027) 4 > (5027) 0 > (5027) -4.595139503479 > (5027) 4.07645082473755 > (5027) 0 > (5027) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.5000 1.7400 0.0000 C 0 0 0 0 0 0 -2.0100 2.6000 0.0000 C 0 0 0 0 0 0 -1.5000 3.4700 0.0000 C 0 0 0 0 0 0 -3.0100 2.6000 0.0000 C 0 0 0 0 0 0 -3.5000 1.7400 0.0000 C 0 0 0 0 0 0 -4.5100 1.7400 0.0000 C 0 0 0 0 0 0 -3.0100 0.8800 0.0000 C 0 0 0 0 0 0 -2.0100 0.8800 0.0000 C 0 0 0 0 0 0 -1.5200 -0.0100 0.0000 C 0 0 0 0 0 0 -0.5100 1.7400 0.0000 N 0 0 0 0 0 0 -0.0100 0.8800 0.0000 C 0 0 0 0 0 0 1.0000 0.8800 0.0000 C 0 0 0 0 0 0 1.5000 0.0200 0.0000 C 0 0 0 0 0 0 2.5100 0.0200 0.0000 C 0 0 0 0 0 0 2.9900 -0.8500 0.0000 N 0 0 0 0 0 0 2.5100 -1.7100 0.0000 C 0 0 0 0 0 0 3.0100 -2.5700 0.0000 C 0 0 0 0 0 0 4.0000 -2.5700 0.0000 N 0 0 0 0 0 0 4.5100 -1.7100 0.0000 C 0 0 0 0 0 0 4.0000 -0.8500 0.0000 C 0 0 0 0 0 0 4.4900 -3.4700 0.0000 C 0 0 0 0 0 0 -0.5100 0.0200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 10 1 0 2 3 1 0 2 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 22 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 M END > (5028) ST000793 > (5028) C18H29N3O > (5028) 303.447875976563 > (5028) 2HCl > (5028) 63 > (5028) D > (5028) 10 > (5028) MyriaScreenII > (5028) http://myriascreen.com/ > (5028) c1(NC(=O)CCCN2CCN(CC2)C)c(cc(cc1C)C)C > (5028) 4-(4-methylpiperazinyl)-N-(2,4,6-trimethylphenyl)butanamide > (5028) 4 > (5028) 4 > (5028) 3 > (5028) -4.31888151168823 > (5028) 2.86668848991394 > (5028) 1 > (5028) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 -8.0700 -0.2500 0.0000 C 0 0 0 0 0 0 -9.0700 -0.2600 0.0000 C 0 0 0 0 0 0 -10.1000 -0.2800 0.0000 C 0 0 0 0 0 0 -10.5700 -1.1500 0.0000 C 0 0 0 0 0 0 -11.5900 -1.1700 0.0000 C 0 0 0 0 0 0 -12.0900 -0.3100 0.0000 C 0 0 0 0 0 0 -11.6200 0.5600 0.0000 C 0 0 0 0 0 0 -10.5900 0.5800 0.0000 C 0 0 0 0 0 0 -9.0600 -1.2600 0.0000 C 0 0 0 0 0 0 -9.9100 -1.7800 0.0000 C 0 0 0 0 0 0 -9.8800 -2.7800 0.0000 C 0 0 0 0 0 0 -9.0100 -3.2800 0.0000 C 0 0 0 0 0 0 -8.1500 -2.7500 0.0000 C 0 0 0 0 0 0 -8.1700 -1.7600 0.0000 C 0 0 0 0 0 0 -9.0900 0.7400 0.0000 O 0 0 0 0 0 0 -7.5500 -1.1100 0.0000 O 0 0 0 0 0 0 -7.5800 0.6300 0.0000 N 0 0 0 0 0 0 -6.5800 0.6500 0.0000 N 0 0 0 0 0 0 -6.0900 1.5000 0.0000 C 0 0 0 0 0 0 -5.0900 1.5200 0.0000 C 0 0 0 0 0 0 -4.6000 2.4000 0.0000 C 0 0 0 0 0 0 -3.5900 2.4100 0.0000 C 0 0 0 0 0 0 -3.0800 1.5500 0.0000 C 0 0 0 0 0 0 -3.5700 0.6600 0.0000 C 0 0 0 0 0 0 -4.5700 0.6500 0.0000 C 0 0 0 0 0 0 -2.0700 1.5600 0.0000 C 0 0 0 0 0 0 -1.5600 0.7000 0.0000 C 0 0 0 0 0 0 -0.5500 0.7100 0.0000 C 0 0 0 0 0 0 -0.0600 1.5600 0.0000 C 0 0 0 0 0 0 -0.5800 2.4300 0.0000 C 0 0 0 0 0 0 -1.5800 2.4100 0.0000 C 0 0 0 0 0 0 -6.6100 2.3700 0.0000 C 0 0 0 0 0 0 -7.3100 2.9200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 17 1 0 2 3 1 0 2 9 1 0 2 15 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 32 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 26 27 1 0 26 31 2 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 32 33 1 0 M END > (5029) ST000861 > (5029) C29H26N2O2 > (5029) 434.537719726563 > (5029) > (5029) 63 > (5029) E > (5029) 10 > (5029) MyriaScreenII > (5029) http://myriascreen.com/ > (5029) C(C(c1ccccc1)(c1ccccc1)O)(N =C(\c1ccc(cc1)c1ccccc1)CC)=O > (5029) N-[(1E)-2-(4-phenylphenyl)-1-azabut-1-enyl]-2-hydroxy-2,2-diphenylacetamide > (5029) 4 > (5029) 3 > (5029) 4 > (5029) -6.24094772338867 > (5029) 7.43646717071533 > (5029) 2 > (5029) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 3.4400 1.8600 0.0000 C 0 0 0 0 0 0 2.5900 2.4200 0.0000 C 0 0 0 0 0 0 1.7100 1.9600 0.0000 C 0 0 0 0 0 0 1.6500 0.9500 0.0000 C 0 0 0 0 0 0 2.5000 0.4200 0.0000 C 0 0 0 0 0 0 3.3700 0.8900 0.0000 C 0 0 0 0 0 0 0.7700 0.4800 0.0000 N 0 0 0 0 0 0 0.7400 -0.5200 0.0000 C 0 0 0 0 0 0 -0.1400 -1.0300 0.0000 C 0 0 0 0 0 0 -0.1400 -2.0300 0.0000 C 0 0 0 0 0 0 -0.9900 -2.5300 0.0000 C 0 0 0 0 0 0 -1.8300 -2.0600 0.0000 C 0 0 0 0 0 0 -1.8300 -0.9900 0.0000 C 0 0 0 0 0 0 -0.9900 -0.5200 0.0000 C 0 0 0 0 0 0 0.7400 -2.5300 0.0000 N 0 0 0 0 0 0 1.5900 -2.0600 0.0000 C 0 0 0 0 0 0 1.5900 -0.9900 0.0000 C 0 0 0 0 0 0 2.4600 -2.6000 0.0000 C 0 0 0 0 0 0 0.7700 -3.5400 0.0000 C 0 0 0 0 0 0 -0.0800 -4.0700 0.0000 C 0 0 0 0 0 0 1.6500 -4.0400 0.0000 O 0 0 0 0 0 0 -0.0800 1.0100 0.0000 C 0 0 0 0 0 0 -0.0500 2.0200 0.0000 C 0 0 0 0 0 0 -0.9000 2.5300 0.0000 C 0 0 0 0 0 0 -0.8600 3.5200 0.0000 C 0 0 0 0 0 0 -1.6800 4.0600 0.0000 C 0 0 0 0 0 0 -2.5900 3.5900 0.0000 C 0 0 0 0 0 0 -2.6200 2.6000 0.0000 C 0 0 0 0 0 0 -1.7700 2.0600 0.0000 C 0 0 0 0 0 0 -3.4400 4.0700 0.0000 F 0 0 0 0 0 0 -0.9600 0.5400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 22 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 14 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 18 1 0 19 20 1 0 19 21 2 0 22 23 1 0 22 31 2 0 23 24 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 27 30 1 0 28 29 2 0 M END > (5030) ST000892 > (5030) C26H25FN2O2 > (5030) 416.495178222656 > (5030) > (5030) 63 > (5030) F > (5030) 10 > (5030) MyriaScreenII > (5030) http://myriascreen.com/ > (5030) c1ccc(N(C(Cc2ccc(cc2)F)=O)C2CC(N(c3c2cccc3)C(=O)C)C)cc1 > (5030) N-(1-acetyl-2-methyl(4-1,2,3,4-tetrahydroquinolyl))-2-(4-fluorophenyl)-N-pheny lacetamide > (5030) 4 > (5030) 4 > (5030) 2 > (5030) -5.75190162658691 > (5030) 5.6328558921814 > (5030) 2 > (5030) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.3000 -0.4600 0.0000 C 0 0 0 0 0 0 -1.1200 0.1300 0.0000 C 0 0 0 0 0 0 -0.8200 1.0800 0.0000 C 0 0 0 0 0 0 0.1800 1.0800 0.0000 C 0 0 0 0 0 0 0.5100 0.1300 0.0000 N 0 0 0 0 0 0 1.4700 -0.0600 0.0000 C 0 0 0 0 0 0 2.1200 0.6900 0.0000 C 0 0 0 0 0 0 3.1100 0.4900 0.0000 C 0 0 0 0 0 0 3.4300 -0.4600 0.0000 C 0 0 0 0 0 0 2.7600 -1.1800 0.0000 C 0 0 0 0 0 0 1.8000 -0.9800 0.0000 C 0 0 0 0 0 0 4.4400 -0.6800 0.0000 I 0 0 0 0 0 0 -1.4900 1.8000 0.0000 C 0 0 0 0 0 0 -2.4500 1.6000 0.0000 C 0 0 0 0 0 0 -2.7800 0.6200 0.0000 C 0 0 0 0 0 0 -2.1000 -0.1000 0.0000 C 0 0 0 0 0 0 -2.4100 -1.0800 0.0000 O 0 0 0 0 0 0 -1.7300 -1.8000 0.0000 C 0 0 0 0 0 0 -3.7600 0.3900 0.0000 O 0 0 0 0 0 0 -4.4400 1.1400 0.0000 C 0 0 0 0 0 0 -0.3000 -1.4700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 2 0 2 3 2 0 2 16 1 0 3 4 1 0 3 13 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 1 0 19 20 1 0 M END > (5031) ST001029 > (5031) C16H14INO3 > (5031) 395.196563720703 > (5031) > (5031) 63 > (5031) G > (5031) 10 > (5031) MyriaScreenII > (5031) http://myriascreen.com/ > (5031) C1(c2c(ccc(c2OC)OC)CN1c1ccc(cc1)I)=O > (5031) 2-(4-iodophenyl)-6,7-dimethoxyisoindolin-1-one > (5031) 4 > (5031) 4 > (5031) 2 > (5031) -4.70572376251221 > (5031) 4.17032814025879 > (5031) 3 > (5031) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.9400 1.2200 0.0000 C 0 0 0 0 0 0 0.9400 0.2000 0.0000 C 0 0 0 0 0 0 0.0700 -0.2900 0.0000 C 0 0 0 0 0 0 -0.7900 0.2400 0.0000 C 0 0 0 0 0 0 -0.7900 1.2200 0.0000 C 0 0 0 0 0 0 -1.6300 1.7100 0.0000 C 0 0 0 0 0 0 -2.0400 2.6000 0.0000 C 0 0 0 0 0 0 -2.6800 1.6900 0.0000 C 0 0 0 0 0 0 0.0700 1.7100 0.0000 N 0 0 0 0 0 0 0.0700 -1.2600 0.0000 C 0 0 0 0 0 0 -0.7900 -1.7500 0.0000 C 0 0 0 0 0 0 -0.7900 -2.7700 0.0000 C 0 0 0 0 0 0 0.0700 -3.2100 0.0000 C 0 0 0 0 0 0 0.9400 -2.7300 0.0000 C 0 0 0 0 0 0 0.9400 -1.7500 0.0000 C 0 0 0 0 0 0 1.8100 -0.2900 0.0000 C 0 0 0 0 0 0 2.6800 -0.7800 0.0000 N 0 0 0 0 0 0 1.7800 1.7100 0.0000 N 0 0 0 0 0 0 1.7800 2.6800 0.0000 C 0 0 0 0 0 0 0.9100 3.1700 0.0000 C 0 0 0 0 0 0 2.6500 3.2100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 9 1 0 1 18 1 0 2 3 1 0 2 16 1 0 3 4 2 0 3 10 1 0 4 5 1 0 5 6 1 0 5 9 2 0 6 7 1 0 6 8 1 0 7 8 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 3 0 18 19 1 0 19 20 1 0 19 21 2 0 M END > (5032) ST001287 > (5032) C17H15N3O > (5032) 277.325714111328 > (5032) > (5032) 63 > (5032) H > (5032) 10 > (5032) MyriaScreenII > (5032) http://myriascreen.com/ > (5032) c1(c(c(c2ccccc2)cc(n1)C1CC1)C#N)NC(=O)C > (5032) N-(3-cyano-6-cyclopropyl-4-phenyl-2-pyridyl)acetamide > (5032) 4 > (5032) 4 > (5032) 1 > (5032) -4.04448747634888 > (5032) 2.64858984947205 > (5032) 1 > (5032) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.0000 0.2300 0.0000 C 0 0 0 0 0 0 0.8700 -0.2600 0.0000 C 0 0 0 0 0 0 1.7200 0.2300 0.0000 C 0 0 0 0 0 0 1.7200 1.2200 0.0000 C 0 0 0 0 0 0 2.6100 1.7500 0.0000 O 0 0 0 0 0 0 0.8700 1.7100 0.0000 O 0 0 0 0 0 0 2.6100 -0.2600 0.0000 C 0 0 0 0 0 0 2.6100 -1.2800 0.0000 C 0 0 0 0 0 0 1.7200 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 O 0 0 0 0 0 0 -0.8600 -0.2600 0.0000 N 0 0 0 0 0 0 -1.7400 0.2300 0.0000 C 0 0 0 0 0 0 -2.6100 -0.2600 0.0000 C 0 0 0 0 0 0 -2.6100 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7400 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8600 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 2 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (5033) ST001291 > (5033) C13H15NO3 > (5033) 233.267044067383 > (5033) > (5033) 63 > (5033) A > (5033) 11 > (5033) MyriaScreenII > (5033) http://myriascreen.com/ > (5033) C(c1c(C(=O)O)cccc1)(N1CCCCC1)=O > (5033) 2-(piperidylcarbonyl)benzoic acid > (5033) 4 > (5033) 4 > (5033) 3 > (5033) -3.76352381706238 > (5033) 2.86663341522217 > (5033) 3 > (5033) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 3.7300 2.7300 0.0000 C 0 0 0 0 0 0 3.0700 1.9400 0.0000 C 0 0 0 0 0 0 3.4000 0.9600 0.0000 C 0 0 0 0 0 0 2.7400 0.1900 0.0000 C 0 0 0 0 0 0 1.7500 0.3500 0.0000 C 0 0 0 0 0 0 1.4300 1.3100 0.0000 C 0 0 0 0 0 0 2.0500 2.1000 0.0000 C 0 0 0 0 0 0 1.1000 -0.4000 0.0000 S 0 0 0 0 0 0 1.8700 -0.9900 0.0000 O 0 0 0 0 0 0 0.4000 0.2300 0.0000 O 0 0 0 0 0 0 0.5400 -1.1300 0.0000 N 0 0 0 0 0 0 -0.4400 -0.9800 0.0000 N 0 0 0 0 0 0 -1.1000 -1.7400 0.0000 C 0 0 0 0 0 0 -2.0900 -1.5100 0.0000 C 0 0 0 0 0 0 -2.3900 -0.5800 0.0000 C 0 0 0 0 0 0 -3.3900 -0.5800 0.0000 C 0 0 0 0 0 0 -3.7300 -1.5100 0.0000 C 0 0 0 0 0 0 -2.9000 -2.1200 0.0000 O 0 0 0 0 0 0 -0.8000 -2.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 19 2 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (5034) ST001549 > (5034) C12H12N2O4S > (5034) 280.304351806641 > (5034) > (5034) 63 > (5034) B > (5034) 11 > (5034) MyriaScreenII > (5034) http://myriascreen.com/ > (5034) Cc1ccc(S(NNC(c2occc2)=O)(=O)=O)cc1 > (5034) 2-furyl-N-{[(4-methylphenyl)sulfonyl]amino}carboxamide > (5034) 6 > (5034) 4 > (5034) 2 > (5034) -3.22467231750488 > (5034) 1.00725448131561 > (5034) 4 > (5034) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 0.8700 0.5800 0.0000 C 0 0 0 0 0 0 1.7400 0.0700 0.0000 C 0 0 0 0 0 0 2.6100 0.5800 0.0000 C 0 0 0 0 0 0 3.4800 0.0700 0.0000 C 0 0 0 0 0 0 0.8800 1.4700 0.0000 O 0 0 0 0 0 0 0.0000 0.0700 0.0000 N 0 0 0 0 0 0 -0.8800 0.5800 0.0000 C 0 0 0 0 0 0 -1.7400 0.0400 0.0000 C 0 0 0 0 0 0 -1.7400 -0.9700 0.0000 C 0 0 0 0 0 0 -2.6100 -1.4700 0.0000 C 0 0 0 0 0 0 -3.4800 -0.9700 0.0000 C 0 0 0 0 0 0 -3.4800 0.0400 0.0000 C 0 0 0 0 0 0 -2.6100 0.5500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 6 1 0 2 3 1 0 3 4 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 M END > (5035) ST001598 > (5035) C11H15NO > (5035) 177.246246337891 > (5035) > (5035) 63 > (5035) C > (5035) 11 > (5035) MyriaScreenII > (5035) http://myriascreen.com/ > (5035) C(NCc1ccccc1)(=O)CCC > (5035) N-benzylbutanamide > (5035) 2 > (5035) 4 > (5035) 3 > (5035) -3.32537460327148 > (5035) 1.77779936790466 > (5035) 1 > (5035) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 27 0 0 0 0 0 0 0 0999 V2000 -3.5000 3.0100 0.0000 C 0 0 0 0 0 0 -2.6300 2.5000 0.0000 C 0 0 0 0 0 0 -2.6300 1.5200 0.0000 C 0 0 0 0 0 0 -3.5300 1.0200 0.0000 N 0 0 0 0 0 0 -3.5300 0.0200 0.0000 C 0 0 0 0 0 0 -2.6600 -0.4800 0.0000 C 0 0 0 0 0 0 -2.6600 -1.4700 0.0000 C 0 0 0 0 0 0 -3.5300 -1.9700 0.0000 N 0 0 0 0 0 0 -4.3800 -1.4700 0.0000 C 0 0 0 0 0 0 -5.1400 -2.1300 0.0000 C 0 0 0 0 0 0 -4.6900 -3.0100 0.0000 C 0 0 0 0 0 0 -3.7100 -2.9200 0.0000 C 0 0 0 0 0 0 -4.5000 -0.4800 0.0000 O 0 0 0 0 0 0 -1.7800 0.0200 0.0000 O 0 0 0 0 0 0 -0.9200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.0600 0.0200 0.0000 C 0 0 0 0 0 0 0.7900 -0.4800 0.0000 C 0 0 0 0 0 0 1.6800 0.0200 0.0000 C 0 0 0 0 0 0 2.5400 -0.4800 0.0000 C 0 0 0 0 0 0 3.4300 0.0200 0.0000 C 0 0 0 0 0 0 4.2800 -0.4800 0.0000 C 0 0 0 0 0 0 5.1400 0.0000 0.0000 C 0 0 0 0 0 0 -0.9200 -1.4700 0.0000 O 0 0 0 0 0 0 -4.5100 0.4600 0.0000 C 0 0 0 0 0 0 -4.3800 1.5200 0.0000 C 0 0 0 0 0 0 -4.3700 2.4600 0.0000 C 0 0 0 0 0 0 -0.0400 1.6800 0.0000 I 0 0 0 0 0 0 1 2 1 0 1 26 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 24 1 0 4 25 1 0 5 6 1 0 6 7 1 0 6 14 1 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 1 0 14 15 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 25 26 1 0 M CHG 2 4 1 27 -1 M END > (5036) ST001672 > (5036) C21H39IN2O3 > (5036) 494.456817626953 > (5036) > (5036) 63 > (5036) D > (5036) 11 > (5036) MyriaScreenII > (5036) http://myriascreen.com/ > (5036) C1CC[N+](CC(CN2C(=O)CCC2)OC(=O)CCCCCCC)(C)CC1.[I-] > (5036) 1-[(methylpiperidyl)methyl]-2-(2-oxopyrrolidinyl)ethyl octanoate, iodide > (5036) 5 > (5036) 3 > (5036) 12 > (5036) -5.57620668411255 > (5036) 6.60971689224243 > (5036) 3 > (5036) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 21 0 0 0 0 0 0 0 0999 V2000 1.3300 0.5200 0.0000 C 0 0 0 0 0 0 1.3500 -0.4800 0.0000 S 0 0 0 0 0 0 0.4600 1.0100 0.0000 N 0 0 0 0 0 0 0.4200 2.0100 0.0000 C 0 0 0 0 0 0 -0.4000 0.4800 0.0000 C 0 0 0 0 0 0 -1.2900 0.9500 0.0000 C 0 0 0 0 0 0 -2.1500 0.4200 0.0000 C 0 0 0 0 0 0 -3.0200 0.9100 0.0000 C 0 0 0 0 0 0 -3.8800 0.4200 0.0000 C 0 0 0 0 0 0 -3.8800 -0.5800 0.0000 C 0 0 0 0 0 0 -3.0200 -1.0800 0.0000 C 0 0 0 0 0 0 -2.1500 -0.6100 0.0000 C 0 0 0 0 0 0 -4.7500 -1.1100 0.0000 O 0 0 0 0 0 0 -4.7500 -2.1100 0.0000 C 0 0 0 0 0 0 -4.7500 0.9100 0.0000 O 0 0 0 0 0 0 -4.7500 1.9100 0.0000 C 0 0 0 0 0 0 2.1700 1.0400 0.0000 S 0 0 0 0 0 0 3.0400 0.5800 0.0000 C 0 0 0 0 0 0 3.8800 1.1100 0.0000 C 0 0 0 0 0 0 4.7500 0.6500 0.0000 O 0 0 0 0 0 0 3.8600 2.1100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 17 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 15 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 15 16 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 2 0 M END > (5037) ST001679 > (5037) C14H19NO4S2 > (5037) 329.441192626953 > (5037) > (5037) 63 > (5037) E > (5037) 11 > (5037) MyriaScreenII > (5037) http://myriascreen.com/ > (5037) C(SCC(=O)O)(N(CCc1cc(OC)c(cc1)OC)C)=S > (5037) 2-({[2-(3,4-dimethoxyphenyl)ethyl]methylamino}thioxomethylthio)acetic acid > (5037) 5 > (5037) 4 > (5037) 9 > (5037) -4.14110469818115 > (5037) 2.92979621887207 > (5037) 4 > (5037) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 0.0400 0.2900 0.0000 C 0 0 0 0 0 0 0.0400 -0.7000 0.0000 C 0 0 0 0 0 0 -0.8500 -1.2000 0.0000 C 0 0 0 0 0 0 -0.8500 -2.1900 0.0000 C 0 0 0 0 0 0 -1.7000 -2.6800 0.0000 C 0 0 0 0 0 0 -2.6100 -2.1400 0.0000 C 0 0 0 0 0 0 -2.6300 -3.1400 0.0000 C 0 0 0 0 0 0 -2.5700 -1.1600 0.0000 C 0 0 0 0 0 0 -1.6900 -0.6900 0.0000 C 0 0 0 0 0 0 -1.6900 0.2400 0.0000 O 0 0 0 0 0 0 -3.4800 -1.6100 0.0000 C 0 0 0 0 0 0 0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0.9000 -1.2100 0.0000 C 0 0 0 0 0 0 0.9000 -2.1900 0.0000 C 0 0 0 0 0 0 1.7600 -2.7000 0.0000 C 0 0 0 0 0 0 2.6100 -2.2200 0.0000 C 0 0 0 0 0 0 2.6400 -1.2100 0.0000 C 0 0 0 0 0 0 1.7800 -0.7000 0.0000 C 0 0 0 0 0 0 1.7600 -3.7000 0.0000 N 0 0 0 0 0 0 2.5800 -4.1800 0.0000 O 0 0 0 0 0 0 0.9300 -4.3000 0.0000 O 0 0 0 0 0 0 -0.8100 0.7900 0.0000 C 0 0 0 0 0 0 -0.8100 1.8000 0.0000 C 0 0 0 0 0 0 0.0700 2.2800 0.0000 C 0 0 0 0 0 0 0.9200 1.7800 0.0000 C 0 0 0 0 0 0 0.9200 0.7900 0.0000 C 0 0 0 0 0 0 1.7700 0.2800 0.0000 O 0 0 0 0 0 0 0.9900 2.6700 0.0000 C 0 0 0 0 0 0 -0.8400 2.8300 0.0000 C 0 0 0 0 0 0 -1.7000 1.3200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 22 2 0 1 26 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 9 1 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 1 0 6 8 1 0 6 11 1 0 8 9 1 0 9 10 2 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 19 20 2 0 19 21 1 0 22 23 1 0 22 30 1 0 23 24 1 0 24 25 1 0 24 28 1 0 24 29 1 0 25 26 1 0 26 27 2 0 M CHG 2 19 1 21 -1 M END > (5038) ST001749 > (5038) C23H27NO6 > (5038) 413.470520019531 > (5038) > (5038) 63 > (5038) F > (5038) 11 > (5038) MyriaScreenII > (5038) http://myriascreen.com/ > (5038) C1(C(C2C(CC(CC2=O)(C)C)=O)c2cc([N+]([O-])=O)ccc2)=C(CC(CC1=O)(C)C)O > (5038) 2-[(6-hydroxy-4,4-dimethyl-2-oxocyclohex-1(6)-enyl)(3-nitrophenyl)methyl]-5,5- dimethylcyclohexane-1,3-dione > (5038) 7 > (5038) 4 > (5038) 4 > (5038) -5.01753616333008 > (5038) 3.94213604927063 > (5038) 6 > (5038) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 0.2800 0.8600 0.0000 C 0 0 0 0 0 0 1.3000 0.8600 0.0000 C 0 0 0 0 0 0 1.8000 0.0000 0.0000 N 0 0 0 0 0 0 2.7900 0.0000 0.0000 C 0 0 0 0 0 0 3.3000 -0.8700 0.0000 C 0 0 0 0 0 0 2.8100 -1.7400 0.0000 C 0 0 0 0 0 0 1.8100 -1.7400 0.0000 C 0 0 0 0 0 0 1.3000 -0.8700 0.0000 C 0 0 0 0 0 0 -0.2100 1.7400 0.0000 O 0 0 0 0 0 0 -0.2100 0.0200 0.0000 N 0 0 0 0 0 0 -1.2100 0.0200 0.0000 C 0 0 0 0 0 0 -1.7000 0.8700 0.0000 C 0 0 0 0 0 0 -2.6900 0.8700 0.0000 C 0 0 0 0 0 0 -3.1900 0.0200 0.0000 C 0 0 0 0 0 0 -2.6900 -0.8500 0.0000 C 0 0 0 0 0 0 -1.6900 -0.8500 0.0000 C 0 0 0 0 0 0 -3.3000 1.7400 0.0000 Cl 0 0 0 0 0 0 2.3300 1.6600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 M END > (5039) ST001925 > (5039) C13H18Cl2N2O > (5039) 289.204193115234 > (5039) > (5039) 63 > (5039) G > (5039) 11 > (5039) MyriaScreenII > (5039) http://myriascreen.com/ > (5039) C(Nc1cc(Cl)ccc1)(CN1CCCCC1)=O.Cl > (5039) N-(3-chlorophenyl)-2-piperidylacetamide, chloride > (5039) 3 > (5039) 4 > (5039) 1 > (5039) -4.18971633911133 > (5039) 3.42002367973328 > (5039) 1 > (5039) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 1.7300 0.5100 0.0000 C 0 0 0 0 0 0 0.8700 0.0100 0.0000 C 0 0 0 0 0 0 0.0000 0.5100 0.0000 C 0 0 0 0 0 0 -0.8600 0.0100 0.0000 C 0 0 0 0 0 0 -0.8600 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0100 0.0000 C 0 0 0 0 0 0 -1.7300 0.5100 0.0000 C 0 0 0 0 0 0 1.7200 1.5000 0.0000 N 0 0 0 0 0 0 2.6000 0.0200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 13 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 10 11 2 0 M END > (5040) ST001936 > (5040) C11H9NO > (5040) 171.198593139648 > (5040) > (5040) 63 > (5040) H > (5040) 11 > (5040) MyriaScreenII > (5040) http://myriascreen.com/ > (5040) C(c1cc2ccccc2cc1)(=O)N > (5040) naphthalene-2-carboxamide > (5040) 2 > (5040) 4 > (5040) 1 > (5040) -3.30796790122986 > (5040) 2.16235518455505 > (5040) 1 > (5040) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.0900 0.4900 0.0000 N 0 0 0 0 0 0 -2.9300 0.9700 0.0000 C 0 0 0 0 0 0 -2.9300 1.9400 0.0000 C 0 0 0 0 0 0 -1.2500 1.9400 0.0000 N 0 0 0 0 0 0 -1.2600 0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.9700 0.0000 O 0 0 0 0 0 0 1.2500 0.4800 0.0000 C 0 0 0 0 0 0 1.2500 -0.4900 0.0000 C 0 0 0 0 0 0 2.0900 -0.9700 0.0000 N 0 0 0 0 0 0 2.9300 -0.4900 0.0000 C 0 0 0 0 0 0 2.9300 0.4800 0.0000 N 0 0 0 0 0 0 2.0900 0.9600 0.0000 C 0 0 0 0 0 0 3.7600 -0.9700 0.0000 S 0 0 0 0 0 0 4.6000 -0.4900 0.0000 C 0 0 0 0 0 0 3.7600 -1.9400 0.0000 O 0 0 0 0 0 0 -3.7600 0.4900 0.0000 N 0 0 0 0 0 0 -4.6000 0.9700 0.0000 O 0 0 0 0 0 0 -3.7600 -0.4800 0.0000 O 0 0 0 0 0 0 -2.0900 -0.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 1 0 2 3 2 0 2 17 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 14 16 2 0 17 18 2 0 17 19 1 0 M CHG 2 17 1 19 -1 M END > (5041) L100250 > (5041) C10H11N5O4S > (5041) 297.294647216797 > (5041) > (5041) 64 > (5041) A > (5041) 2 > (5041) MyriaScreenII > (5041) http://myriascreen.com/ > (5041) n1(c(cnc1COc1cnc(nc1)S(C)=O)[N+](=O)[O-])C > (5041) 5-[(1-methyl-5-nitroimidazol-2-yl)methoxy]-2-(methylsulfinyl)pyrimidine > (5041) 9 > (5041) 4 > (5041) 2 > (5041) -2.876131772995 > (5041) -1.04097104072571 > (5041) 4 > (5041) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -3.4600 -0.2500 0.0000 N 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 N 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0.8700 0.2500 0.0000 O 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 Cl 0 0 0 0 0 0 3.4600 -1.2500 0.0000 Cl 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 20 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 19 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (5042) L100773 > (5042) C15H15Cl2N3O > (5042) 324.209106445313 > (5042) > (5042) 64 > (5042) B > (5042) 2 > (5042) MyriaScreenII > (5042) http://myriascreen.com/ > (5042) n1c(nc(c(c1)/C(=N\OCc1c(cccc1Cl)Cl)C)C)C > (5042) (1E)-1-[(2,6-dichlorophenyl)methoxy]-2-(2,4-dimethylpyrimidin-5-yl)-1-azaprop- 1-ene > (5042) 4 > (5042) 4 > (5042) 3 > (5042) -4.60250520706177 > (5042) 4.01620101928711 > (5042) 1 > (5042) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 N 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 2.2500 0.0000 O 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.7500 0.0000 O 0 0 0 0 0 0 2.1700 2.2500 0.0000 O 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 N 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.7500 0.0000 N 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 11 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 10 2 0 11 12 1 0 13 14 2 0 14 15 1 0 14 18 1 0 15 16 2 0 16 17 1 0 M END > (5043) L100978 > (5043) C12H13N3O3 > (5043) 247.253646850586 > (5043) > (5043) 64 > (5043) C > (5043) 2 > (5043) MyriaScreenII > (5043) http://myriascreen.com/ > (5043) c12c(n(cc(c1=O)C(O)=O)CC)nc(nc2C)C > (5043) 8-ethyl-2,4-dimethyl-5-oxo-8-hydropyridino[2,3-d]pyrimidine-6-carboxylic acid > (5043) 6 > (5043) 4 > (5043) 3 > (5043) -2.70170497894287 > (5043) -0.850940883159637 > (5043) 3 > (5043) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 O 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -1.7500 0.0000 N 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 O 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 O 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 O 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 3 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 1 0 22 23 1 0 M END > (5044) L101001 > (5044) C17H22N2O4 > (5044) 318.372772216797 > (5044) > (5044) 64 > (5044) D > (5044) 2 > (5044) MyriaScreenII > (5044) http://myriascreen.com/ > (5044) c1(c(cc(cc1OC)C\C(=C\C#N)N1CCOCC1)OC)OC > (5044) (2Z)-3-morpholin-4-yl-4-(3,4,5-trimethoxyphenyl)but-2-enenitrile > (5044) 6 > (5044) 4 > (5044) 3 > (5044) -3.96267867088318 > (5044) 1.72769844532013 > (5044) 4 > (5044) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5000 0.0000 N 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.5000 0.0000 O 0 0 0 0 0 0 3.0300 0.0000 0.0000 N 0 0 0 0 0 0 3.9000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 -1.5000 0.0000 O 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 O 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 O 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 12 13 2 0 13 14 1 0 13 18 1 0 14 15 2 0 14 16 1 0 16 17 1 0 18 19 1 0 M END > (5045) L101621 > (5045) C11H12N4O4 > (5045) 264.240844726563 > (5045) > (5045) 64 > (5045) E > (5045) 2 > (5045) MyriaScreenII > (5045) http://myriascreen.com/ > (5045) c12c(nc(c(n1)C(=O)NN)O)cc(c(c2)OC)OC > (5045) 3-???-6,7-dimethoxyquinoxalin-2-ol > (5045) 8 > (5045) 4 > (5045) 4 > (5045) -2.31663346290588 > (5045) -1.51423346996307 > (5045) 4 > (5045) 4 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9700 0.0000 N 0 0 0 0 0 0 -2.9300 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9300 0.4800 0.0000 N 0 0 0 0 0 0 -2.1000 0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 1.9400 0.0000 O 0 0 0 0 0 0 -3.7700 0.9700 0.0000 C 0 0 0 0 0 0 -3.7700 -0.9700 0.0000 O 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 2.1000 0.4800 0.0000 C 0 0 0 0 0 0 2.9300 0.9700 0.0000 C 0 0 0 0 0 0 1.2600 -0.9700 0.0000 S 0 0 0 0 0 0 2.1000 -0.4800 0.0000 C 0 0 0 0 0 0 2.9300 -0.9700 0.0000 C 0 0 0 0 0 0 3.7700 -0.4800 0.0000 C 0 0 0 0 0 0 2.9300 -1.9400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 2 0 M END > (5046) L112836 > (5046) C13H16N4O3S > (5046) 308.361206054688 > (5046) > (5046) 64 > (5046) F > (5046) 2 > (5046) MyriaScreenII > (5046) http://myriascreen.com/ > (5046) c12c(n(c(n(c1=O)C)=O)C)nc(n2CC=C)SCC(C)=O > (5046) 1,3-dimethyl-8-(2-oxopropylthio)-7-prop-2-enyl-1,3,7-trihydropurine-2,6-dione > (5046) 7 > (5046) 4 > (5046) 5 > (5046) -3.67320537567139 > (5046) 0.926178932189941 > (5046) 3 > (5046) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.6800 0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5200 -0.9700 0.0000 N 0 0 0 0 0 0 -3.3600 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3600 0.4800 0.0000 N 0 0 0 0 0 0 -2.5200 0.9700 0.0000 C 0 0 0 0 0 0 -2.5200 1.9400 0.0000 O 0 0 0 0 0 0 -4.2000 0.9700 0.0000 C 0 0 0 0 0 0 -4.2000 -0.9700 0.0000 O 0 0 0 0 0 0 -2.5200 -1.9400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 N 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 0.4800 0.0000 C 0 0 0 0 0 0 2.5200 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 S 0 0 0 0 0 0 1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 3.3600 -0.4800 0.0000 C 0 0 0 0 0 0 4.2000 -0.9700 0.0000 O 0 0 0 0 0 0 2.5200 -1.9400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 22 1 0 20 21 1 0 M END > (5047) L112860 > (5047) C13H18N4O4S > (5047) 326.37646484375 > (5047) > (5047) 64 > (5047) G > (5047) 2 > (5047) MyriaScreenII > (5047) http://myriascreen.com/ > (5047) c12c(n(c(n(c1=O)C)=O)C)nc(n2CC=C)SCC(CO)O > (5047) 8-(2,3-dihydroxypropylthio)-1,3-dimethyl-7-prop-2-enyl-1,3,7-trihydropurine-2, 6-dione > (5047) 8 > (5047) 4 > (5047) 8 > (5047) -3.29406046867371 > (5047) -0.087226964533329 > (5047) 4 > (5047) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.6800 0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5200 -0.9700 0.0000 N 0 0 0 0 0 0 -3.3600 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3600 0.4800 0.0000 N 0 0 0 0 0 0 -2.5200 0.9700 0.0000 C 0 0 0 0 0 0 -2.5200 1.9400 0.0000 O 0 0 0 0 0 0 -4.2000 0.9700 0.0000 C 0 0 0 0 0 0 -4.2000 -0.9700 0.0000 O 0 0 0 0 0 0 -2.5200 -1.9400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 N 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 0.4800 0.0000 C 0 0 0 0 0 0 2.5200 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 S 0 0 0 0 0 0 1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 3.3600 -0.4800 0.0000 C 0 0 0 0 0 0 4.2000 -0.9700 0.0000 O 0 0 0 0 0 0 3.3600 0.4800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 2 0 M END > (5048) L112879 > (5048) C13H16N4O4S > (5048) 324.360595703125 > (5048) > (5048) 64 > (5048) H > (5048) 2 > (5048) MyriaScreenII > (5048) http://myriascreen.com/ > (5048) c12c(n(c(n(c1=O)C)=O)C)nc(n2CC=C)SCCC(O)=O > (5048) 3-(1,3-dimethyl-2,6-dioxo-7-prop-2-enyl-1,3,7-trihydropurin-8-ylthio)propanoic acid > (5048) 8 > (5048) 4 > (5048) 7 > (5048) -3.63561749458313 > (5048) 1.12821757793427 > (5048) 4 > (5048) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 N 0 0 0 0 0 0 -2.5100 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5100 0.4800 0.0000 N 0 0 0 0 0 0 -1.6700 0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 1.9300 0.0000 O 0 0 0 0 0 0 -3.3400 0.9600 0.0000 C 0 0 0 0 0 0 -3.3400 -0.9600 0.0000 O 0 0 0 0 0 0 -1.6700 -1.9300 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 N 0 0 0 0 0 0 0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 0.8400 0.4800 0.0000 N 0 0 0 0 0 0 1.6700 0.9600 0.0000 C 0 0 0 0 0 0 2.5100 0.4800 0.0000 C 0 0 0 0 0 0 3.3400 0.9600 0.0000 C 0 0 0 0 0 0 1.6700 -0.9600 0.0000 N 0 0 0 0 0 0 1.6700 -1.9300 0.0000 C 0 0 0 0 0 0 2.5100 -0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 2 0 17 18 1 0 17 19 1 0 M END > (5049) L112925 > (5049) C12H17N5O2 > (5049) 263.299468994141 > (5049) > (5049) 64 > (5049) A > (5049) 3 > (5049) MyriaScreenII > (5049) http://myriascreen.com/ > (5049) c12c(n(c(n(c1=O)C)=O)C)nc(n2CC=C)N(C)C > (5049) 8-(dimethylamino)-1,3-dimethyl-7-prop-2-enyl-1,3,7-trihydropurine-2,6-dione > (5049) 7 > (5049) 4 > (5049) 2 > (5049) -3.49263024330139 > (5049) 0.787748277187347 > (5049) 2 > (5049) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 0.7300 0.0000 N 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 2.1800 0.0000 O 0 0 0 0 0 0 -3.3500 1.2100 0.0000 C 0 0 0 0 0 0 -3.3500 -0.7300 0.0000 O 0 0 0 0 0 0 -1.6800 -1.6900 0.0000 C 0 0 0 0 0 0 0.0000 -0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 N 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 2.5100 0.7300 0.0000 C 0 0 0 0 0 0 3.3500 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 1.6800 -1.6900 0.0000 C 0 0 0 0 0 0 2.5100 -2.1800 0.0000 C 0 0 0 0 0 0 2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 3.3500 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 2 0 17 18 1 0 17 20 1 0 18 19 1 0 20 21 1 0 M END > (5050) L112933 > (5050) C14H21N5O2 > (5050) 291.353240966797 > (5050) > (5050) 64 > (5050) B > (5050) 3 > (5050) MyriaScreenII > (5050) http://myriascreen.com/ > (5050) c12c(n(c(n(c1=O)C)=O)C)nc(n2CC=C)N(CC)CC > (5050) 8-(diethylamino)-1,3-dimethyl-7-prop-2-enyl-1,3,7-trihydropurine-2,6-dione > (5050) 7 > (5050) 4 > (5050) 4 > (5050) -3.95424604415894 > (5050) 1.78151404857635 > (5050) 2 > (5050) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 N 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 0.4800 0.0000 N 0 0 0 0 0 0 -1.6700 0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 1.9300 0.0000 O 0 0 0 0 0 0 -3.3400 0.9600 0.0000 C 0 0 0 0 0 0 -3.3400 -0.9600 0.0000 O 0 0 0 0 0 0 -1.6700 -1.9300 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 N 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 N 0 0 0 0 0 0 1.6700 0.9600 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 3.3400 0.9600 0.0000 C 0 0 0 0 0 0 2.5000 -0.4800 0.0000 O 0 0 0 0 0 0 1.6700 -0.9600 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 12 18 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 M END > (5051) L112941 > (5051) C10H13BrN4O3 > (5051) 317.142395019531 > (5051) > (5051) 64 > (5051) C > (5051) 3 > (5051) MyriaScreenII > (5051) http://myriascreen.com/ > (5051) c12c(n(c(n(c1=O)C)=O)C)nc(n2CC(C)O)Br > (5051) 8-bromo-7-(2-hydroxypropyl)-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione > (5051) 7 > (5051) 4 > (5051) 3 > (5051) -3.13477110862732 > (5051) 9.50553938746452E-02 > (5051) 3 > (5051) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.8400 1.4600 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 0.0000 0.0000 N 0 0 0 0 0 0 -2.5300 0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 1.4600 0.0000 N 0 0 0 0 0 0 -1.6800 1.9500 0.0000 C 0 0 0 0 0 0 -1.6800 2.9200 0.0000 O 0 0 0 0 0 0 -3.3700 1.9500 0.0000 C 0 0 0 0 0 0 -3.3700 0.0000 0.0000 O 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.8400 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 1.4600 0.0000 N 0 0 0 0 0 0 1.6800 1.9500 0.0000 C 0 0 0 0 0 0 2.5300 1.4600 0.0000 C 0 0 0 0 0 0 3.3700 1.9500 0.0000 N 0 0 0 0 0 0 2.5300 0.4900 0.0000 O 0 0 0 0 0 0 1.6800 0.0000 0.0000 C 0 0 0 0 0 0 1.6800 -0.9700 0.0000 N 0 0 0 0 0 0 0.8400 -1.4600 0.0000 C 0 0 0 0 0 0 0.8400 -2.4300 0.0000 C 0 0 0 0 0 0 1.6800 -2.9200 0.0000 O 0 0 0 0 0 0 2.5300 -2.4300 0.0000 C 0 0 0 0 0 0 2.5300 -1.4600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 12 18 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (5052) L112976 > (5052) C14H20N6O4 > (5052) 336.350830078125 > (5052) > (5052) 64 > (5052) D > (5052) 3 > (5052) MyriaScreenII > (5052) http://myriascreen.com/ > (5052) c12c(n(c(n(c1=O)C)=O)C)nc(n2CC(N)=O)CN1CCOCC1 > (5052) 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-1,3,7-trihydropurin-7-yl]ac etamide > (5052) 10 > (5052) 4 > (5052) 3 > (5052) -2.73648858070374 > (5052) -2.06289577484131 > (5052) 4 > (5052) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.6900 1.4600 0.0000 C 0 0 0 0 0 0 -1.6900 0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 0.0000 0.0000 N 0 0 0 0 0 0 -3.3700 0.4900 0.0000 C 0 0 0 0 0 0 -3.3700 1.4600 0.0000 N 0 0 0 0 0 0 -2.5300 1.9500 0.0000 C 0 0 0 0 0 0 -2.5300 2.9200 0.0000 O 0 0 0 0 0 0 -4.2200 1.9500 0.0000 C 0 0 0 0 0 0 -4.2200 0.0000 0.0000 O 0 0 0 0 0 0 -2.5300 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 1.4600 0.0000 N 0 0 0 0 0 0 0.8400 1.9500 0.0000 C 0 0 0 0 0 0 1.6900 1.4600 0.0000 C 0 0 0 0 0 0 2.5300 1.9500 0.0000 C 0 0 0 0 0 0 3.3700 1.4600 0.0000 C 0 0 0 0 0 0 4.2200 1.9500 0.0000 C 0 0 0 0 0 0 0.8400 0.0000 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 N 0 0 0 0 0 0 0.0000 -1.4600 0.0000 C 0 0 0 0 0 0 0.0000 -2.4300 0.0000 C 0 0 0 0 0 0 0.8400 -2.9200 0.0000 O 0 0 0 0 0 0 1.6900 -2.4300 0.0000 C 0 0 0 0 0 0 1.6900 -1.4600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 12 19 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (5053) L113018 > (5053) C17H27N5O3 > (5053) 349.433288574219 > (5053) > (5053) 64 > (5053) E > (5053) 3 > (5053) MyriaScreenII > (5053) http://myriascreen.com/ > (5053) c12c(n(c(n(c1=O)C)=O)C)nc(n2CCCCC)CN1CCOCC1 > (5053) 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-pentyl-1,3,7-trihydropurine-2,6-dione > (5053) 8 > (5053) 4 > (5053) 5 > (5053) -4.13658618927002 > (5053) 1.48013424873352 > (5053) 3 > (5053) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.4200 0.7200 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2500 -0.7200 0.0000 N 0 0 0 0 0 0 -2.0800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0800 0.7200 0.0000 N 0 0 0 0 0 0 -1.2500 1.2000 0.0000 C 0 0 0 0 0 0 -1.2500 2.1600 0.0000 O 0 0 0 0 0 0 -2.9100 1.2000 0.0000 C 0 0 0 0 0 0 -2.9100 -0.7200 0.0000 O 0 0 0 0 0 0 -1.2500 -1.6800 0.0000 C 0 0 0 0 0 0 0.4200 -0.7200 0.0000 N 0 0 0 0 0 0 1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 1.2500 0.7200 0.0000 N 0 0 0 0 0 0 2.0800 -0.7200 0.0000 C 0 0 0 0 0 0 2.0800 -1.6800 0.0000 N 0 0 0 0 0 0 1.2500 -2.1600 0.0000 C 0 0 0 0 0 0 2.9100 -2.1600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 M END > (5054) L113069 > (5054) C10H15N5O2 > (5054) 237.261596679688 > (5054) > (5054) 64 > (5054) F > (5054) 3 > (5054) MyriaScreenII > (5054) http://myriascreen.com/ > (5054) c12c(n(c(n(c1=O)C)=O)C)nc([nH]2)CN(C)C > (5054) 8-[(dimethylamino)methyl]-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione > (5054) 7 > (5054) 4 > (5054) 1 > (5054) -2.87185668945313 > (5054) -0.419505804777145 > (5054) 2 > (5054) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.6800 0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5200 -0.9700 0.0000 N 0 0 0 0 0 0 -3.3600 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3600 0.4800 0.0000 N 0 0 0 0 0 0 -2.5200 0.9700 0.0000 C 0 0 0 0 0 0 -2.5200 1.9400 0.0000 O 0 0 0 0 0 0 -4.2000 0.9700 0.0000 C 0 0 0 0 0 0 -4.2000 -0.9700 0.0000 O 0 0 0 0 0 0 -2.5200 -1.9400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 N 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 1.6800 -0.4800 0.0000 N 0 0 0 0 0 0 2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 3.3600 -0.4800 0.0000 C 0 0 0 0 0 0 3.3600 0.4800 0.0000 N 0 0 0 0 0 0 2.5200 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 0.4800 0.0000 C 0 0 0 0 0 0 4.2000 0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 M END > (5055) L113085 > (5055) C13H20N6O2 > (5055) 292.341033935547 > (5055) > (5055) 64 > (5055) G > (5055) 3 > (5055) MyriaScreenII > (5055) http://myriascreen.com/ > (5055) c12c(n(c(n(c1=O)C)=O)C)nc([nH]2)CN1CCN(CC1)C > (5055) 1,3-dimethyl-8-[(4-methylpiperazinyl)methyl]-1,3,7-trihydropurine-2,6-dione > (5055) 8 > (5055) 4 > (5055) 1 > (5055) -3.03715896606445 > (5055) -0.85752546787262 > (5055) 2 > (5055) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.8400 1.4600 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 0.0000 0.0000 N 0 0 0 0 0 0 -2.5300 0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 1.4600 0.0000 N 0 0 0 0 0 0 -1.6800 1.9500 0.0000 C 0 0 0 0 0 0 -1.6800 2.9200 0.0000 O 0 0 0 0 0 0 -3.3700 1.9500 0.0000 C 0 0 0 0 0 0 -3.3700 0.0000 0.0000 O 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.8400 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 1.4600 0.0000 N 0 0 0 0 0 0 1.6800 1.9500 0.0000 C 0 0 0 0 0 0 2.5300 1.4600 0.0000 C 0 0 0 0 0 0 3.3700 1.9500 0.0000 C 0 0 0 0 0 0 2.5300 0.4900 0.0000 O 0 0 0 0 0 0 1.6800 0.0000 0.0000 C 0 0 0 0 0 0 1.6800 -0.9700 0.0000 N 0 0 0 0 0 0 0.8400 -1.4600 0.0000 C 0 0 0 0 0 0 0.8400 -2.4300 0.0000 C 0 0 0 0 0 0 1.6800 -2.9200 0.0000 O 0 0 0 0 0 0 2.5300 -2.4300 0.0000 C 0 0 0 0 0 0 2.5300 -1.4600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 12 18 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (5056) L113123 > (5056) C15H21N5O4 > (5056) 335.363037109375 > (5056) > (5056) 64 > (5056) H > (5056) 3 > (5056) MyriaScreenII > (5056) http://myriascreen.com/ > (5056) c12c(n(c(n(c1=O)C)=O)C)nc(n2CC(C)=O)CN1CCOCC1 > (5056) 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(2-oxopropyl)-1,3,7-trihydropurine-2,6 -dione > (5056) 9 > (5056) 4 > (5056) 3 > (5056) -3.15665364265442 > (5056) -1.35152041912079 > (5056) 4 > (5056) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.2600 1.9500 0.0000 C 0 0 0 0 0 0 -1.2600 0.9700 0.0000 C 0 0 0 0 0 0 -2.1100 0.4900 0.0000 N 0 0 0 0 0 0 -2.9500 0.9700 0.0000 C 0 0 0 0 0 0 -2.9500 1.9500 0.0000 N 0 0 0 0 0 0 -2.1100 2.4300 0.0000 C 0 0 0 0 0 0 -2.1100 3.4100 0.0000 O 0 0 0 0 0 0 -3.7900 2.4300 0.0000 C 0 0 0 0 0 0 -3.7900 0.4900 0.0000 O 0 0 0 0 0 0 -2.1100 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 N 0 0 0 0 0 0 0.4200 0.9700 0.0000 C 0 0 0 0 0 0 0.4200 1.9500 0.0000 N 0 0 0 0 0 0 1.2600 2.4300 0.0000 C 0 0 0 0 0 0 2.1100 1.9500 0.0000 C 0 0 0 0 0 0 2.9500 2.4300 0.0000 O 0 0 0 0 0 0 3.7900 1.9500 0.0000 C 0 0 0 0 0 0 1.2600 0.4900 0.0000 C 0 0 0 0 0 0 1.2600 -0.4900 0.0000 N 0 0 0 0 0 0 0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -1.9500 0.0000 C 0 0 0 0 0 0 1.2600 -2.4300 0.0000 N 0 0 0 0 0 0 2.1100 -1.9500 0.0000 C 0 0 0 0 0 0 2.1100 -0.9700 0.0000 C 0 0 0 0 0 0 1.2600 -3.4100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 12 18 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 25 1 0 23 24 1 0 M END > (5057) L113182 > (5057) C16H26N6O3 > (5057) 350.421081542969 > (5057) > (5057) 64 > (5057) A > (5057) 4 > (5057) MyriaScreenII > (5057) http://myriascreen.com/ > (5057) c12c(n(c(n(c1=O)C)=O)C)nc(n2CCOC)CN1CCN(CC1)C > (5057) 7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-methylpiperazinyl)methyl]-1,3,7-trihydro purine-2,6-dione > (5057) 9 > (5057) 4 > (5057) 4 > (5057) -3.45006227493286 > (5057) -0.824369966983795 > (5057) 3 > (5057) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.8400 1.4600 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 0.0000 0.0000 N 0 0 0 0 0 0 -2.5200 0.4900 0.0000 C 0 0 0 0 0 0 -2.5200 1.4600 0.0000 N 0 0 0 0 0 0 -1.6800 1.9400 0.0000 C 0 0 0 0 0 0 -1.6800 2.9100 0.0000 O 0 0 0 0 0 0 -3.3700 1.9400 0.0000 C 0 0 0 0 0 0 -3.3700 0.0000 0.0000 O 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.8400 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 1.4600 0.0000 N 0 0 0 0 0 0 1.6800 1.9400 0.0000 C 0 0 0 0 0 0 2.5200 1.4600 0.0000 C 0 0 0 0 0 0 3.3700 1.9400 0.0000 C 0 0 0 0 0 0 1.6800 0.0000 0.0000 C 0 0 0 0 0 0 1.6800 -0.9700 0.0000 N 0 0 0 0 0 0 0.8400 -1.4600 0.0000 C 0 0 0 0 0 0 0.8400 -2.4300 0.0000 C 0 0 0 0 0 0 1.6800 -2.9100 0.0000 C 0 0 0 0 0 0 2.5200 -2.4300 0.0000 C 0 0 0 0 0 0 2.5200 -1.4600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (5058) L113204 > (5058) C16H25N5O2 > (5058) 319.407012939453 > (5058) > (5058) 64 > (5058) B > (5058) 4 > (5058) MyriaScreenII > (5058) http://myriascreen.com/ > (5058) c12c(n(c(n(c1=O)C)=O)C)nc(n2CCC)CN1CCCCC1 > (5058) 1,3-dimethyl-8-(piperidylmethyl)-7-propyl-1,3,7-trihydropurine-2,6-dione > (5058) 7 > (5058) 4 > (5058) 3 > (5058) -4.215660572052 > (5058) 2.19476675987244 > (5058) 2 > (5058) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.4200 1.4600 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 0.0000 0.0000 N 0 0 0 0 0 0 -2.1000 0.4900 0.0000 C 0 0 0 0 0 0 -2.1000 1.4600 0.0000 N 0 0 0 0 0 0 -1.2600 1.9400 0.0000 C 0 0 0 0 0 0 -1.2600 2.9100 0.0000 O 0 0 0 0 0 0 -2.9400 1.9400 0.0000 C 0 0 0 0 0 0 -2.9400 0.0000 0.0000 O 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 N 0 0 0 0 0 0 1.2600 0.4900 0.0000 C 0 0 0 0 0 0 1.2600 1.4600 0.0000 N 0 0 0 0 0 0 2.1000 1.9400 0.0000 C 0 0 0 0 0 0 2.9400 1.4600 0.0000 C 0 0 0 0 0 0 2.1000 0.0000 0.0000 C 0 0 0 0 0 0 2.1000 -0.9700 0.0000 N 0 0 0 0 0 0 2.9400 -1.4600 0.0000 C 0 0 0 0 0 0 2.9400 -2.4300 0.0000 C 0 0 0 0 0 0 2.1000 -2.9100 0.0000 O 0 0 0 0 0 0 1.2600 -2.4300 0.0000 C 0 0 0 0 0 0 1.2600 -1.4600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (5059) L113271 > (5059) C14H21N5O3 > (5059) 307.352630615234 > (5059) > (5059) 64 > (5059) C > (5059) 4 > (5059) MyriaScreenII > (5059) http://myriascreen.com/ > (5059) c12c(n(c(n(c1=O)C)=O)C)nc(n2CC)CN1CCOCC1 > (5059) 7-ethyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-1,3,7-trihydropurine-2,6-dione > (5059) 8 > (5059) 4 > (5059) 2 > (5059) -3.44358158111572 > (5059) -1.10982563346624E-02 > (5059) 3 > (5059) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 N 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.7500 0.0000 O 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 N 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 2.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 2.2500 0.0000 O 0 0 0 0 0 0 3.9000 1.7500 0.0000 C 0 0 0 0 0 0 4.7600 2.2500 0.0000 C 0 0 0 0 0 0 5.6300 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 O 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 O 0 0 0 0 0 0 -3.0300 -2.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -1.2500 0.0000 C 0 0 0 0 0 0 -5.6300 -0.7500 0.0000 C 0 0 0 0 0 0 -5.6300 0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 0.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 22 1 0 4 5 1 0 4 21 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 18 19 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (5060) L115428 > (5060) C20H20N2O4 > (5060) 352.389892578125 > (5060) > (5060) 64 > (5060) D > (5060) 4 > (5060) MyriaScreenII > (5060) http://myriascreen.com/ > (5060) c12c(n(c(c(c1O)C(Nc1ccc(cc1)OCCC)=O)=O)C)cccc2 > (5060) (4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))-N-(4-propoxyphenyl)carboxamide > (5060) 6 > (5060) 4 > (5060) 4 > (5060) -4.83469533920288 > (5060) 4.46519470214844 > (5060) 4 > (5060) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 2.0000 0.0000 O 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 N 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 O 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 4.7600 2.5000 0.0000 C 0 0 0 0 0 0 5.6300 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 O 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -2.5000 0.0000 C 0 0 0 0 0 0 -4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 -5.6300 -0.5000 0.0000 C 0 0 0 0 0 0 -5.6300 0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 22 1 0 4 5 1 0 4 21 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 18 19 1 0 22 23 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (5061) L115436 > (5061) C21H22N2O4 > (5061) 366.416748046875 > (5061) > (5061) 64 > (5061) E > (5061) 4 > (5061) MyriaScreenII > (5061) http://myriascreen.com/ > (5061) c12c(n(c(c(c1O)C(Nc1ccc(cc1)OCCC)=O)=O)CC)cccc2 > (5061) (1-ethyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-(4-propoxyphenyl)carboxamide > (5061) 6 > (5061) 4 > (5061) 5 > (5061) -5.06534147262573 > (5061) 4.96191692352295 > (5061) 4 > (5061) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 2.0000 0.0000 O 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 N 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 O 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 4.7600 2.5000 0.0000 C 0 0 0 0 0 0 5.6300 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 O 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 -5.6300 -0.5000 0.0000 C 0 0 0 0 0 0 -5.6300 0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 22 1 0 4 5 1 0 4 21 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 18 19 1 0 22 23 1 0 23 24 2 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (5062) L115444 > (5062) C22H22N2O4 > (5062) 378.427764892578 > (5062) > (5062) 64 > (5062) F > (5062) 4 > (5062) MyriaScreenII > (5062) http://myriascreen.com/ > (5062) c12c(n(c(c(c1O)C(Nc1ccc(cc1)OCCC)=O)=O)CC=C)cccc2 > (5062) (4-hydroxy-2-oxo-1-prop-2-enyl(3-hydroquinolyl))-N-(4-propoxyphenyl)carboxamid e > (5062) 6 > (5062) 4 > (5062) 6 > (5062) -5.22659921646118 > (5062) 5.26485013961792 > (5062) 4 > (5062) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 Cl 0 0 0 0 0 0 2.6000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 20 21 1 0 21 22 1 0 22 23 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (5063) L115525 > (5063) C20H18Cl2N2O3 > (5063) 405.279998779297 > (5063) > (5063) 64 > (5063) G > (5063) 4 > (5063) MyriaScreenII > (5063) http://myriascreen.com/ > (5063) c12c(n(c(c(c1O)C(Nc1c(c(ccc1)Cl)Cl)=O)=O)CCCC)cccc2 > (5063) N-(2,3-dichlorophenyl)(1-butyl-4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide > (5063) 5 > (5063) 4 > (5063) 5 > (5063) -5.39893484115601 > (5063) 5.92830228805542 > (5063) 3 > (5063) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 N 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 O 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 2.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 O 0 0 0 0 0 0 0.4300 -1.7500 0.0000 O 0 0 0 0 0 0 -1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (5064) L115606 > (5064) C19H18N2O3 > (5064) 322.363586425781 > (5064) > (5064) 64 > (5064) H > (5064) 4 > (5064) MyriaScreenII > (5064) http://myriascreen.com/ > (5064) c12c(n(c(c(c1O)C(Nc1c(ccc(c1)C)C)=O)=O)C)cccc2 > (5064) N-(2,5-dimethylphenyl)(4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))carboxamide > (5064) 5 > (5064) 4 > (5064) 2 > (5064) -4.70165252685547 > (5064) 4.40542888641357 > (5064) 3 > (5064) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 N 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 O 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 2.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 3.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 O 0 0 0 0 0 0 0.4300 -1.2500 0.0000 O 0 0 0 0 0 0 -1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 0.4300 -3.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (5065) L115665 > (5065) C23H26N2O3 > (5065) 378.471130371094 > (5065) > (5065) 64 > (5065) A > (5065) 5 > (5065) MyriaScreenII > (5065) http://myriascreen.com/ > (5065) c12c(n(c(c(c1O)C(Nc1c(ccc(c1)C)C)=O)=O)CCC(C)C)cccc2 > (5065) N-(2,5-dimethylphenyl)[4-hydroxy-1-(3-methylbutyl)-2-oxo(3-hydroquinolyl)]carb oxamide > (5065) 5 > (5065) 3 > (5065) 5 > (5065) -5.62524175643921 > (5065) 6.3933219909668 > (5065) 3 > (5065) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 N 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 O 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 N 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.5000 0.0000 C 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 1.5000 0.0000 C 0 0 0 0 0 0 3.0300 3.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.5000 0.0000 O 0 0 0 0 0 0 0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -3.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -3.0000 0.0000 C 0 0 0 0 0 0 2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 3.0300 -3.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 29 1 0 2 3 1 0 2 26 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (5066) L115673 > (5066) C24H28N2O3 > (5066) 392.497985839844 > (5066) > (5066) 64 > (5066) B > (5066) 5 > (5066) MyriaScreenII > (5066) http://myriascreen.com/ > (5066) c12c(n(c(c(c1O)C(Nc1c(ccc(c1)C)C)=O)=O)CCCCCC)cccc2 > (5066) N-(2,5-dimethylphenyl)(1-hexyl-4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide > (5066) 5 > (5066) 3 > (5066) 7 > (5066) -5.85628843307495 > (5066) 6.89044427871704 > (5066) 3 > (5066) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 20 21 1 0 21 22 1 0 22 23 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (5067) L115770 > (5067) C22H24N2O3 > (5067) 364.444244384766 > (5067) > (5067) 64 > (5067) C > (5067) 5 > (5067) MyriaScreenII > (5067) http://myriascreen.com/ > (5067) c12c(n(c(c(c1O)C(Nc1c(c(ccc1)C)C)=O)=O)CCCC)cccc2 > (5067) N-(2,3-dimethylphenyl)(1-butyl-4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide > (5067) 5 > (5067) 4 > (5067) 5 > (5067) -5.41237640380859 > (5067) 5.95871639251709 > (5067) 3 > (5067) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 N 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 2.2500 0.0000 O 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 N 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 2.2500 0.0000 C 0 0 0 0 0 0 2.6000 2.7500 0.0000 C 0 0 0 0 0 0 1.7300 2.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 2.2500 0.0000 O 0 0 0 0 0 0 0.0000 -0.7500 0.0000 O 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 0.0000 -2.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (5068) L115797 > (5068) C23H26N2O3 > (5068) 378.471130371094 > (5068) > (5068) 64 > (5068) D > (5068) 5 > (5068) MyriaScreenII > (5068) http://myriascreen.com/ > (5068) c12c(n(c(c(c1O)C(Nc1c(c(ccc1)C)C)=O)=O)CCC(C)C)cccc2 > (5068) N-(2,3-dimethylphenyl)[4-hydroxy-1-(3-methylbutyl)-2-oxo(3-hydroquinolyl)]carb oxamide > (5068) 5 > (5068) 3 > (5068) 5 > (5068) -5.64337921142578 > (5068) 6.45579481124878 > (5068) 3 > (5068) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 29 1 0 2 3 1 0 2 26 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (5069) L115800 > (5069) C24H28N2O3 > (5069) 392.497985839844 > (5069) > (5069) 64 > (5069) E > (5069) 5 > (5069) MyriaScreenII > (5069) http://myriascreen.com/ > (5069) c12c(n(c(c(c1O)C(Nc1c(c(ccc1)C)C)=O)=O)CCCCCC)cccc2 > (5069) N-(2,3-dimethylphenyl)(1-hexyl-4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide > (5069) 5 > (5069) 3 > (5069) 7 > (5069) -5.87442636489868 > (5069) 6.95291757583618 > (5069) 3 > (5069) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 N 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 O 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 N 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 O 0 0 0 0 0 0 0.4300 -1.7500 0.0000 O 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 1 0 4 17 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (5070) L116807 > (5070) C15H11N3O3 > (5070) 281.270751953125 > (5070) > (5070) 64 > (5070) F > (5070) 5 > (5070) MyriaScreenII > (5070) http://myriascreen.com/ > (5070) c12c([nH]c(c(c1O)C(Nc1cnccc1)=O)=O)cccc2 > (5070) (4-hydroxy-2-oxo(3-hydroquinolyl))-N-(3-pyridyl)carboxamide > (5070) 6 > (5070) 4 > (5070) 2 > (5070) -3.43090391159058 > (5070) 1.4582816362381 > (5070) 3 > (5070) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 N 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 17 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 18 19 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (5071) L116823 > (5071) C17H15N3O3 > (5071) 309.324523925781 > (5071) > (5071) 64 > (5071) G > (5071) 5 > (5071) MyriaScreenII > (5071) http://myriascreen.com/ > (5071) c12c(n(c(c(c1O)C(Nc1cnccc1)=O)=O)CC)cccc2 > (5071) (1-ethyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-(3-pyridyl)carboxamide > (5071) 6 > (5071) 4 > (5071) 3 > (5071) -4.0052661895752 > (5071) 2.40989804267883 > (5071) 3 > (5071) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 N 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 2.5000 0.0000 O 0 0 0 0 0 0 0.4300 1.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 N 0 0 0 0 0 0 2.1700 1.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 1.5000 0.0000 N 0 0 0 0 0 0 3.9000 2.5000 0.0000 C 0 0 0 0 0 0 3.0300 3.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 O 0 0 0 0 0 0 0.4300 -0.5000 0.0000 O 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -3.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -3.9000 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 17 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 18 19 1 0 19 20 1 0 19 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (5072) L116874 > (5072) C19H19N3O3 > (5072) 337.378265380859 > (5072) > (5072) 64 > (5072) H > (5072) 5 > (5072) MyriaScreenII > (5072) http://myriascreen.com/ > (5072) c12c(n(c(c(c1O)C(Nc1cnccc1)=O)=O)CC(C)C)cccc2 > (5072) [4-hydroxy-1-(2-methylpropyl)-2-oxo(3-hydroquinolyl)]-N-(3-pyridyl)carboxamide > (5072) 6 > (5072) 4 > (5072) 4 > (5072) -4.46713638305664 > (5072) 3.40391969680786 > (5072) 3 > (5072) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 N 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 17 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (5073) L116890 > (5073) C21H23N3O3 > (5073) 365.432037353516 > (5073) > (5073) 64 > (5073) A > (5073) 6 > (5073) MyriaScreenII > (5073) http://myriascreen.com/ > (5073) c12c(n(c(c(c1O)C(Nc1cnccc1)=O)=O)CCCCCC)cccc2 > (5073) (1-hexyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-(3-pyridyl)carboxamide > (5073) 6 > (5073) 4 > (5073) 7 > (5073) -4.92925596237183 > (5073) 4.39819192886353 > (5073) 3 > (5073) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -4.6700 -0.2500 0.0000 C 0 0 0 0 0 0 -4.6700 -1.2300 0.0000 C 0 0 0 0 0 0 -3.8200 -1.7200 0.0000 N 0 0 0 0 0 0 -2.9700 -1.2300 0.0000 C 0 0 0 0 0 0 -2.9700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.8200 0.2400 0.0000 C 0 0 0 0 0 0 -3.8200 1.2300 0.0000 O 0 0 0 0 0 0 -2.1200 0.2400 0.0000 C 0 0 0 0 0 0 -1.2700 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 1.2300 0.0000 C 0 0 0 0 0 0 0.4200 1.7200 0.0000 C 0 0 0 0 0 0 1.2700 1.2300 0.0000 C 0 0 0 0 0 0 1.2700 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2500 0.0000 C 0 0 0 0 0 0 2.1200 1.7200 0.0000 C 0 0 0 0 0 0 2.9700 1.2300 0.0000 S 0 0 0 0 0 0 3.8200 1.7200 0.0000 C 0 0 0 0 0 0 3.8200 2.7000 0.0000 C 0 0 0 0 0 0 2.1200 2.7000 0.0000 N 0 0 0 0 0 0 4.6700 3.1900 0.0000 C 0 0 0 0 0 0 5.5200 2.7000 0.0000 C 0 0 0 0 0 0 5.5200 1.7200 0.0000 C 0 0 0 0 0 0 4.6700 1.2300 0.0000 C 0 0 0 0 0 0 6.3700 1.2300 0.0000 C 0 0 0 0 0 0 -2.1200 1.2300 0.0000 O 0 0 0 0 0 0 -2.1200 -1.7200 0.0000 O 0 0 0 0 0 0 -3.8200 -2.7000 0.0000 C 0 0 0 0 0 0 -2.9700 -3.1900 0.0000 C 0 0 0 0 0 0 -5.5200 -1.7200 0.0000 C 0 0 0 0 0 0 -6.3700 -1.2300 0.0000 C 0 0 0 0 0 0 -6.3700 -0.2500 0.0000 C 0 0 0 0 0 0 -5.5200 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 33 1 0 2 3 1 0 2 30 1 0 3 4 1 0 3 28 1 0 4 5 1 0 4 27 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 26 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 28 29 1 0 30 31 2 0 31 32 1 0 32 33 2 0 M END > (5074) L116963 > (5074) C26H21N3O3S > (5074) 455.537170410156 > (5074) > (5074) 64 > (5074) B > (5074) 6 > (5074) MyriaScreenII > (5074) http://myriascreen.com/ > (5074) c12c(n(c(c(c1O)C(Nc1ccc(cc1)c1sc3c(ccc(c3)C)n1)=O)=O)CC)cccc2 > (5074) (1-ethyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-[4-(6-methylbenzothiazol-2-yl)phe nyl]carboxamide > (5074) 6 > (5074) 3 > (5074) 3 > (5074) -6.08080768585205 > (5074) 6.72190523147583 > (5074) 3 > (5074) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 -4.6700 -0.2500 0.0000 C 0 0 0 0 0 0 -4.6700 -1.2300 0.0000 C 0 0 0 0 0 0 -3.8200 -1.7200 0.0000 N 0 0 0 0 0 0 -2.9700 -1.2300 0.0000 C 0 0 0 0 0 0 -2.9700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.8200 0.2500 0.0000 C 0 0 0 0 0 0 -3.8200 1.2300 0.0000 O 0 0 0 0 0 0 -2.1200 0.2500 0.0000 C 0 0 0 0 0 0 -1.2700 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 1.2300 0.0000 C 0 0 0 0 0 0 0.4200 1.7200 0.0000 C 0 0 0 0 0 0 1.2700 1.2300 0.0000 C 0 0 0 0 0 0 1.2700 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2500 0.0000 C 0 0 0 0 0 0 2.1200 1.7200 0.0000 C 0 0 0 0 0 0 2.9700 1.2300 0.0000 S 0 0 0 0 0 0 3.8200 1.7200 0.0000 C 0 0 0 0 0 0 3.8200 2.7000 0.0000 C 0 0 0 0 0 0 2.1200 2.7000 0.0000 N 0 0 0 0 0 0 4.6700 3.1900 0.0000 C 0 0 0 0 0 0 5.5200 2.7000 0.0000 C 0 0 0 0 0 0 5.5200 1.7200 0.0000 C 0 0 0 0 0 0 4.6700 1.2300 0.0000 C 0 0 0 0 0 0 6.3700 1.2300 0.0000 C 0 0 0 0 0 0 -2.1200 1.2300 0.0000 O 0 0 0 0 0 0 -2.1200 -1.7200 0.0000 O 0 0 0 0 0 0 -3.8200 -2.7000 0.0000 C 0 0 0 0 0 0 -2.9700 -3.1900 0.0000 C 0 0 0 0 0 0 -2.1200 -2.7000 0.0000 C 0 0 0 0 0 0 -5.5200 -1.7200 0.0000 C 0 0 0 0 0 0 -6.3700 -1.2300 0.0000 C 0 0 0 0 0 0 -6.3700 -0.2500 0.0000 C 0 0 0 0 0 0 -5.5200 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 34 1 0 2 3 1 0 2 31 1 0 3 4 1 0 3 28 1 0 4 5 1 0 4 27 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 26 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 28 29 1 0 29 30 1 0 31 32 2 0 32 33 1 0 33 34 2 0 M END > (5075) L116998 > (5075) C27H23N3O3S > (5075) 469.564025878906 > (5075) > (5075) 64 > (5075) C > (5075) 6 > (5075) MyriaScreenII > (5075) http://myriascreen.com/ > (5075) c12c(n(c(c(c1O)C(Nc1ccc(cc1)c1sc3c(ccc(c3)C)n1)=O)=O)CCC)cccc2 > (5075) (4-hydroxy-2-oxo-1-propyl(3-hydroquinolyl))-N-[4-(6-methylbenzothiazol-2-yl)ph enyl]carboxamide > (5075) 6 > (5075) 3 > (5075) 4 > (5075) -6.31174182891846 > (5075) 7.21891498565674 > (5075) 3 > (5075) 2 $$$$ 12131116032D http://www.chemnavigator.com 36 40 0 0 0 0 0 0 0 0999 V2000 -4.6800 -0.2500 0.0000 C 0 0 0 0 0 0 -4.6800 -1.2300 0.0000 C 0 0 0 0 0 0 -3.8300 -1.7200 0.0000 N 0 0 0 0 0 0 -2.9800 -1.2300 0.0000 C 0 0 0 0 0 0 -2.9800 -0.2500 0.0000 C 0 0 0 0 0 0 -3.8300 0.2500 0.0000 C 0 0 0 0 0 0 -3.8300 1.2300 0.0000 O 0 0 0 0 0 0 -2.1300 0.2500 0.0000 C 0 0 0 0 0 0 -1.2800 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2300 0.0000 C 0 0 0 0 0 0 0.4300 1.7200 0.0000 C 0 0 0 0 0 0 1.2800 1.2300 0.0000 C 0 0 0 0 0 0 1.2800 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 2.1300 1.7200 0.0000 C 0 0 0 0 0 0 2.9800 1.2300 0.0000 S 0 0 0 0 0 0 3.8300 1.7200 0.0000 C 0 0 0 0 0 0 3.8300 2.7000 0.0000 C 0 0 0 0 0 0 2.1300 2.7000 0.0000 N 0 0 0 0 0 0 4.6800 3.1900 0.0000 C 0 0 0 0 0 0 5.5300 2.7000 0.0000 C 0 0 0 0 0 0 5.5300 1.7200 0.0000 C 0 0 0 0 0 0 4.6800 1.2300 0.0000 C 0 0 0 0 0 0 6.3800 1.2300 0.0000 C 0 0 0 0 0 0 -2.1300 1.2300 0.0000 O 0 0 0 0 0 0 -2.1300 -1.7200 0.0000 O 0 0 0 0 0 0 -3.8300 -2.7000 0.0000 C 0 0 0 0 0 0 -2.9800 -3.1900 0.0000 C 0 0 0 0 0 0 -2.1300 -2.7000 0.0000 C 0 0 0 0 0 0 -1.2800 -3.1900 0.0000 C 0 0 0 0 0 0 -0.4200 -2.7000 0.0000 C 0 0 0 0 0 0 -5.5300 -1.7200 0.0000 C 0 0 0 0 0 0 -6.3800 -1.2300 0.0000 C 0 0 0 0 0 0 -6.3800 -0.2500 0.0000 C 0 0 0 0 0 0 -5.5300 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 36 1 0 2 3 1 0 2 33 1 0 3 4 1 0 3 28 1 0 4 5 1 0 4 27 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 26 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 33 34 2 0 34 35 1 0 35 36 2 0 M END > (5076) L117013 > (5076) C29H27N3O3S > (5076) 497.617797851563 > (5076) > (5076) 64 > (5076) D > (5076) 6 > (5076) MyriaScreenII > (5076) http://myriascreen.com/ > (5076) c12c(n(c(c(c1O)C(Nc1ccc(cc1)c1sc3c(ccc(c3)C)n1)=O)=O)CCCCC)cccc2 > (5076) (4-hydroxy-2-oxo-1-pentyl(3-hydroquinolyl))-N-[4-(6-methylbenzothiazol-2-yl)ph enyl]carboxamide > (5076) 6 > (5076) 3 > (5076) 6 > (5076) -6.77376651763916 > (5076) 8.21309089660645 > (5076) 3 > (5076) 2 $$$$ 12131116032D http://www.chemnavigator.com 36 40 0 0 0 0 0 0 0 0999 V2000 -4.6800 0.0000 0.0000 C 0 0 0 0 0 0 -4.6800 -0.9800 0.0000 C 0 0 0 0 0 0 -3.8300 -1.4700 0.0000 N 0 0 0 0 0 0 -2.9800 -0.9800 0.0000 C 0 0 0 0 0 0 -2.9800 0.0000 0.0000 C 0 0 0 0 0 0 -3.8300 0.4900 0.0000 C 0 0 0 0 0 0 -3.8300 1.4700 0.0000 O 0 0 0 0 0 0 -2.1300 0.4900 0.0000 C 0 0 0 0 0 0 -1.2800 0.0000 0.0000 N 0 0 0 0 0 0 -0.4300 0.4900 0.0000 C 0 0 0 0 0 0 -0.4300 1.4700 0.0000 C 0 0 0 0 0 0 0.4300 1.9600 0.0000 C 0 0 0 0 0 0 1.2800 1.4700 0.0000 C 0 0 0 0 0 0 1.2800 0.4900 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 2.1300 1.9600 0.0000 C 0 0 0 0 0 0 2.9800 1.4700 0.0000 S 0 0 0 0 0 0 3.8300 1.9600 0.0000 C 0 0 0 0 0 0 3.8300 2.9500 0.0000 C 0 0 0 0 0 0 2.1300 2.9500 0.0000 N 0 0 0 0 0 0 4.6800 3.4400 0.0000 C 0 0 0 0 0 0 5.5300 2.9500 0.0000 C 0 0 0 0 0 0 5.5300 1.9600 0.0000 C 0 0 0 0 0 0 4.6800 1.4700 0.0000 C 0 0 0 0 0 0 6.3800 1.4700 0.0000 C 0 0 0 0 0 0 -2.1300 1.4700 0.0000 O 0 0 0 0 0 0 -2.1300 -1.4700 0.0000 O 0 0 0 0 0 0 -3.8300 -2.4500 0.0000 C 0 0 0 0 0 0 -2.9800 -2.9500 0.0000 C 0 0 0 0 0 0 -2.1300 -2.4500 0.0000 C 0 0 0 0 0 0 -1.2800 -2.9500 0.0000 C 0 0 0 0 0 0 -2.1300 -3.4400 0.0000 C 0 0 0 0 0 0 -5.5300 -1.4700 0.0000 C 0 0 0 0 0 0 -6.3800 -0.9800 0.0000 C 0 0 0 0 0 0 -6.3800 0.0000 0.0000 C 0 0 0 0 0 0 -5.5300 0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 36 1 0 2 3 1 0 2 33 1 0 3 4 1 0 3 28 1 0 4 5 1 0 4 27 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 26 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 33 34 2 0 34 35 1 0 35 36 2 0 M END > (5077) L117021 > (5077) C29H27N3O3S > (5077) 497.617797851563 > (5077) > (5077) 64 > (5077) E > (5077) 6 > (5077) MyriaScreenII > (5077) http://myriascreen.com/ > (5077) c12c(n(c(c(c1O)C(Nc1ccc(cc1)c1sc3c(ccc(c3)C)n1)=O)=O)CCC(C)C)cccc2 > (5077) [4-hydroxy-1-(3-methylbutyl)-2-oxo(3-hydroquinolyl)]-N-[4-(6-methylbenzothiazo l-2-yl)phenyl]carboxamide > (5077) 6 > (5077) 3 > (5077) 5 > (5077) -6.77374744415283 > (5077) 8.21307182312012 > (5077) 3 > (5077) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -3.3800 0.2400 0.0000 C 0 0 0 0 0 0 -3.3800 -0.7300 0.0000 C 0 0 0 0 0 0 -2.5300 -1.2200 0.0000 N 0 0 0 0 0 0 -1.6900 -0.7300 0.0000 C 0 0 0 0 0 0 -1.6900 0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 0.7300 0.0000 C 0 0 0 0 0 0 -2.5300 1.7100 0.0000 O 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 0.8400 0.7300 0.0000 C 0 0 0 0 0 0 1.6900 0.2400 0.0000 S 0 0 0 0 0 0 2.5300 0.7300 0.0000 C 0 0 0 0 0 0 2.5300 1.7100 0.0000 C 0 0 0 0 0 0 0.8400 1.7100 0.0000 N 0 0 0 0 0 0 3.3800 2.1900 0.0000 C 0 0 0 0 0 0 4.2200 1.7100 0.0000 C 0 0 0 0 0 0 4.2200 0.7300 0.0000 C 0 0 0 0 0 0 3.3800 0.2400 0.0000 C 0 0 0 0 0 0 5.0700 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 1.7100 0.0000 O 0 0 0 0 0 0 -0.8400 -1.2200 0.0000 O 0 0 0 0 0 0 -2.5300 -2.1900 0.0000 C 0 0 0 0 0 0 -4.2200 -1.2200 0.0000 C 0 0 0 0 0 0 -5.0700 -0.7300 0.0000 C 0 0 0 0 0 0 -5.0700 0.2400 0.0000 C 0 0 0 0 0 0 -4.2200 0.7300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 22 1 0 4 5 1 0 4 21 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (5078) L117072 > (5078) C19H15N3O3S > (5078) 365.412506103516 > (5078) > (5078) 64 > (5078) F > (5078) 6 > (5078) MyriaScreenII > (5078) http://myriascreen.com/ > (5078) c12c(n(c(c(c1O)C(Nc1sc3c(ccc(c3)C)n1)=O)=O)C)cccc2 > (5078) (4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))-N-(6-methylbenzothiazol-2-yl)carbo xamide > (5078) 6 > (5078) 4 > (5078) 2 > (5078) -4.78069686889648 > (5078) 3.96242237091064 > (5078) 3 > (5078) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -3.3800 0.4900 0.0000 C 0 0 0 0 0 0 -3.3800 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 -0.9800 0.0000 N 0 0 0 0 0 0 -1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 0.9800 0.0000 C 0 0 0 0 0 0 -2.5400 1.9500 0.0000 O 0 0 0 0 0 0 -0.8500 0.9800 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 N 0 0 0 0 0 0 0.8500 0.9800 0.0000 C 0 0 0 0 0 0 1.6900 0.4900 0.0000 S 0 0 0 0 0 0 2.5400 0.9800 0.0000 C 0 0 0 0 0 0 2.5400 1.9500 0.0000 C 0 0 0 0 0 0 0.8500 1.9500 0.0000 N 0 0 0 0 0 0 3.3800 2.4400 0.0000 C 0 0 0 0 0 0 4.2300 1.9500 0.0000 C 0 0 0 0 0 0 4.2300 0.9800 0.0000 C 0 0 0 0 0 0 3.3800 0.4900 0.0000 C 0 0 0 0 0 0 5.0800 0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 1.9500 0.0000 O 0 0 0 0 0 0 -0.8500 -0.9800 0.0000 O 0 0 0 0 0 0 -2.5400 -1.9500 0.0000 C 0 0 0 0 0 0 -1.6900 -2.4400 0.0000 C 0 0 0 0 0 0 -0.8500 -1.9500 0.0000 C 0 0 0 0 0 0 -4.2300 -0.9800 0.0000 C 0 0 0 0 0 0 -5.0800 -0.4900 0.0000 C 0 0 0 0 0 0 -5.0800 0.4900 0.0000 C 0 0 0 0 0 0 -4.2300 0.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 22 1 0 4 5 1 0 4 21 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 22 23 1 0 23 24 2 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (5079) L117080 > (5079) C21H17N3O3S > (5079) 391.450408935547 > (5079) > (5079) 64 > (5079) G > (5079) 6 > (5079) MyriaScreenII > (5079) http://myriascreen.com/ > (5079) c12c(n(c(c(c1O)C(Nc1sc3c(ccc(c3)C)n1)=O)=O)CC=C)cccc2 > (5079) (4-hydroxy-2-oxo-1-prop-2-enyl(3-hydroquinolyl))-N-(6-methylbenzothiazol-2-yl) carboxamide > (5079) 6 > (5079) 4 > (5079) 4 > (5079) -5.1725959777832 > (5079) 4.76207304000854 > (5079) 3 > (5079) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -3.3900 0.4900 0.0000 C 0 0 0 0 0 0 -3.3900 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 -0.9800 0.0000 N 0 0 0 0 0 0 -1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 0.9800 0.0000 C 0 0 0 0 0 0 -2.5400 1.9600 0.0000 O 0 0 0 0 0 0 -0.8500 0.9800 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 N 0 0 0 0 0 0 0.8500 0.9800 0.0000 C 0 0 0 0 0 0 1.6900 0.4900 0.0000 S 0 0 0 0 0 0 2.5400 0.9800 0.0000 C 0 0 0 0 0 0 2.5400 1.9600 0.0000 C 0 0 0 0 0 0 0.8500 1.9600 0.0000 N 0 0 0 0 0 0 3.3900 2.4400 0.0000 C 0 0 0 0 0 0 4.2300 1.9600 0.0000 C 0 0 0 0 0 0 4.2300 0.9800 0.0000 C 0 0 0 0 0 0 3.3900 0.4900 0.0000 C 0 0 0 0 0 0 5.0800 0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 1.9600 0.0000 O 0 0 0 0 0 0 -0.8500 -0.9800 0.0000 O 0 0 0 0 0 0 -2.5400 -1.9600 0.0000 C 0 0 0 0 0 0 -1.6900 -2.4400 0.0000 C 0 0 0 0 0 0 -0.8500 -1.9600 0.0000 C 0 0 0 0 0 0 0.0000 -2.4400 0.0000 C 0 0 0 0 0 0 -4.2300 -0.9800 0.0000 C 0 0 0 0 0 0 -5.0800 -0.4900 0.0000 C 0 0 0 0 0 0 -5.0800 0.4900 0.0000 C 0 0 0 0 0 0 -4.2300 0.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 29 1 0 2 3 1 0 2 26 1 0 3 4 1 0 3 22 1 0 4 5 1 0 4 21 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 22 23 1 0 23 24 1 0 24 25 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (5080) L117102 > (5080) C22H21N3O3S > (5080) 407.4931640625 > (5080) > (5080) 64 > (5080) H > (5080) 6 > (5080) MyriaScreenII > (5080) http://myriascreen.com/ > (5080) c12c(n(c(c(c1O)C(Nc1sc3c(ccc(c3)C)n1)=O)=O)CCCC)cccc2 > (5080) (1-butyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-(6-methylbenzothiazol-2-yl)carbox amide > (5080) 6 > (5080) 4 > (5080) 5 > (5080) -5.47327756881714 > (5080) 5.45322942733765 > (5080) 3 > (5080) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -0.0100 0.7600 0.0000 C 0 0 0 0 0 0 0.9800 0.7600 0.0000 C 0 0 0 0 0 0 1.4800 1.6100 0.0000 C 0 0 0 0 0 0 1.4800 -0.1200 0.0000 O 0 0 0 0 0 0 -0.0100 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 0.8800 -1.7400 0.0000 C 0 0 0 0 0 0 0.0100 -2.2400 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7600 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 -0.0100 1.7600 0.0000 C 0 0 0 0 0 0 -0.8700 2.2600 0.0000 C 0 0 0 0 0 0 -0.8700 3.2700 0.0000 C 0 0 0 0 0 0 -0.8700 4.2600 0.0000 N 0 0 0 0 0 0 -1.0000 0.7600 0.0000 C 0 0 0 0 0 0 -1.4900 -0.1100 0.0000 C 0 0 0 0 0 0 -2.5000 -0.1300 0.0000 C 0 0 0 0 0 0 -3.5000 -0.1300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 1 0 1 15 1 0 2 3 1 0 2 4 2 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 3 0 15 16 1 0 16 17 1 0 17 18 3 0 M END > (5081) ST002091 > (5081) C15H16N2O > (5081) 240.304916381836 > (5081) > (5081) 64 > (5081) A > (5081) 7 > (5081) MyriaScreenII > (5081) http://myriascreen.com/ > (5081) C(C(=O)C)(c1ccccc1)(CCC#N)CCC#N > (5081) 3-acetyl-3-phenylpentane-1,5-dicarbonitrile > (5081) 3 > (5081) 4 > (5081) 5 > (5081) -3.57534503936768 > (5081) 1.38983023166656 > (5081) 1 > (5081) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.4000 0.0400 0.0000 C 0 0 0 0 0 0 1.2800 -0.4800 0.0000 C 0 0 0 0 0 0 2.1700 0.0400 0.0000 C 0 0 0 0 0 0 3.0200 -0.4800 0.0000 C 0 0 0 0 0 0 3.9000 0.0200 0.0000 C 0 0 0 0 0 0 4.7700 -0.4800 0.0000 C 0 0 0 0 0 0 1.2800 -1.4600 0.0000 Br 0 0 0 0 0 0 0.4000 1.0300 0.0000 O 0 0 0 0 0 0 -0.4500 -0.4800 0.0000 N 0 0 0 0 0 0 -1.3100 -0.0400 0.0000 C 0 0 0 0 0 0 -2.1600 -0.5300 0.0000 C 0 0 0 0 0 0 -3.0300 -0.0400 0.0000 C 0 0 0 0 0 0 -3.0300 0.9800 0.0000 C 0 0 0 0 0 0 -2.1600 1.4600 0.0000 C 0 0 0 0 0 0 -1.3100 0.9800 0.0000 C 0 0 0 0 0 0 -3.9000 1.4600 0.0000 O 0 0 0 0 0 0 -4.7700 0.9800 0.0000 C 0 0 0 0 0 0 -4.7700 -0.0300 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 9 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 12 19 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (5082) ST002095 > (5082) C14H18BrNO3 > (5082) 328.205871582031 > (5082) > (5082) 64 > (5082) B > (5082) 7 > (5082) MyriaScreenII > (5082) http://myriascreen.com/ > (5082) C(Nc1cc2OCCOc2cc1)(=O)C(Br)CCCC > (5082) N-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-2-bromohexanamide > (5082) 4 > (5082) 4 > (5082) 4 > (5082) -4.20349168777466 > (5082) 3.58598446846008 > (5082) 3 > (5082) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 1.2200 -2.2000 0.0000 C 0 0 0 0 0 0 0.3800 -1.7000 0.0000 C 0 0 0 0 0 0 0.3800 -0.7300 0.0000 C 0 0 0 0 0 0 1.2200 -0.2300 0.0000 C 0 0 0 0 0 0 2.0800 -0.7300 0.0000 C 0 0 0 0 0 0 2.0800 -1.7000 0.0000 C 0 0 0 0 0 0 3.0800 -0.3000 0.0000 N 0 0 0 0 0 0 4.0000 -0.6900 0.0000 O 0 0 0 0 0 0 3.1400 0.7900 0.0000 O 0 0 0 0 0 0 1.2100 0.7200 0.0000 C 0 0 0 0 0 0 2.0600 1.2200 0.0000 O 0 0 0 0 0 0 0.3800 1.2600 0.0000 N 0 0 0 0 0 0 -0.4500 0.7700 0.0000 N 0 0 0 0 0 0 -1.3100 1.2600 0.0000 C 0 0 0 0 0 0 -2.2700 0.8100 0.0000 C 0 0 0 0 0 0 -3.1400 1.3000 0.0000 C 0 0 0 0 0 0 -4.0000 0.8100 0.0000 C 0 0 0 0 0 0 -4.0000 -0.1700 0.0000 C 0 0 0 0 0 0 -3.1400 -0.6600 0.0000 C 0 0 0 0 0 0 -2.2700 -0.1700 0.0000 C 0 0 0 0 0 0 -3.0900 -1.7900 0.0000 Br 0 0 0 0 0 0 -1.3100 2.2000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 9 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 22 2 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 M CHG 2 7 1 9 -1 M END > (5083) ST002219 > (5083) C14H10BrN3O4 > (5083) 364.155212402344 > (5083) > (5083) 64 > (5083) C > (5083) 7 > (5083) MyriaScreenII > (5083) http://myriascreen.com/ > (5083) c1ccc(c([N+]([O-])=O)c1)C(NNC(c1cc(Br)ccc1)=O)=O > (5083) N-[(3-bromophenyl)carbonylamino](2-nitrophenyl)carboxamide > (5083) 7 > (5083) 4 > (5083) 3 > (5083) -3.79430437088013 > (5083) 2.31860589981079 > (5083) 4 > (5083) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -5.1800 2.0100 0.0000 C 0 0 0 0 0 0 -5.1800 1.0300 0.0000 C 0 0 0 0 0 0 -4.3000 0.5200 0.0000 C 0 0 0 0 0 0 -3.4400 1.0300 0.0000 C 0 0 0 0 0 0 -2.6000 0.5200 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 O 0 0 0 0 0 0 -1.7200 -1.0200 0.0000 C 0 0 0 0 0 0 -0.8500 -0.5000 0.0000 C 0 0 0 0 0 0 0.0100 -1.0200 0.0000 C 0 0 0 0 0 0 0.0100 -2.0100 0.0000 C 0 0 0 0 0 0 -0.8500 -2.5200 0.0000 C 0 0 0 0 0 0 -1.7200 -2.0100 0.0000 C 0 0 0 0 0 0 0.8800 -2.5200 0.0000 N 0 0 0 0 0 0 1.7400 -2.0100 0.0000 C 0 0 0 0 0 0 2.6100 -2.5200 0.0000 C 0 0 0 0 0 0 3.4700 -2.0100 0.0000 C 0 0 0 0 0 0 3.4700 -1.0200 0.0000 C 0 0 0 0 0 0 4.3000 -0.5000 0.0000 C 0 0 0 0 0 0 5.1800 -1.0200 0.0000 N 0 0 0 0 0 0 5.1800 -2.0100 0.0000 C 0 0 0 0 0 0 4.3000 -2.5200 0.0000 C 0 0 0 0 0 0 -3.4400 2.0100 0.0000 C 0 0 0 0 0 0 -4.3000 2.5200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 23 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 22 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 1 0 M END > (5084) ST002245 > (5084) C20H20N2O > (5084) 304.391693115234 > (5084) > (5084) 64 > (5084) D > (5084) 7 > (5084) MyriaScreenII > (5084) http://myriascreen.com/ > (5084) c1ccc(COc2ccc(NCCc3ccncc3)cc2)cc1 > (5084) [4-(phenylmethoxy)phenyl](2-(4-pyridyl)ethyl)amine > (5084) 3 > (5084) 4 > (5084) 3 > (5084) -4.90957117080688 > (5084) 4.75001049041748 > (5084) 1 > (5084) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 1.1800 -1.7300 0.0000 C 0 0 0 0 0 0 2.1300 -2.0600 0.0000 C 0 0 0 0 0 0 2.7000 -1.2000 0.0000 C 0 0 0 0 0 0 2.1300 -0.3900 0.0000 N 0 0 0 0 0 0 1.1800 -0.7100 0.0000 N 0 0 0 0 0 0 0.3100 -0.2200 0.0000 C 0 0 0 0 0 0 -0.5800 -0.7100 0.0000 C 0 0 0 0 0 0 -0.5800 -1.7300 0.0000 C 0 0 0 0 0 0 0.3100 -2.2200 0.0000 N 0 0 0 0 0 0 -1.4500 -0.2200 0.0000 N 0 0 0 0 0 0 -1.4500 0.7900 0.0000 C 0 0 0 0 0 0 -2.4000 1.1200 0.0000 C 0 0 0 0 0 0 -2.9700 0.3100 0.0000 C 0 0 0 0 0 0 -2.4000 -0.5100 0.0000 N 0 0 0 0 0 0 -2.7500 2.1000 0.0000 N 0 0 0 0 0 0 -2.1000 2.8300 0.0000 O 0 0 0 0 0 0 -3.7300 2.2600 0.0000 O 0 0 0 0 0 0 3.7300 -1.2000 0.0000 O 0 0 0 0 0 0 2.4900 -2.8300 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 18 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 15 17 2 0 M CHG 2 15 1 16 -1 M END > (5085) ST002305 > (5085) C9H5BrN6O3 > (5085) 325.081329345703 > (5085) > (5085) 64 > (5085) E > (5085) 7 > (5085) MyriaScreenII > (5085) http://myriascreen.com/ > (5085) c12n([nH]c(c1Br)=O)cc(n1cc([N+]([O-])=O)cn1)cn2 > (5085) 3-bromo-6-(4-nitropyrazolyl)-8-hydro-3-pyrazolino[2,3-a]pyrimidin-2-one > (5085) 9 > (5085) 4 > (5085) 0 > (5085) -2.80800843238831 > (5085) -0.514113903045654 > (5085) 3 > (5085) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.1300 0.8700 0.0000 C 0 0 0 0 0 0 -0.4300 1.6500 0.0000 C 0 0 0 0 0 0 -1.4000 1.3600 0.0000 C 0 0 0 0 0 0 -1.4000 0.3600 0.0000 C 0 0 0 0 0 0 -2.2600 -0.1400 0.0000 C 0 0 0 0 0 0 -3.1300 0.3600 0.0000 C 0 0 0 0 0 0 -3.1300 1.3600 0.0000 C 0 0 0 0 0 0 -2.2600 1.8600 0.0000 C 0 0 0 0 0 0 -0.4300 0.0700 0.0000 O 0 0 0 0 0 0 -0.1000 2.6100 0.0000 N 0 0 0 0 0 0 1.1300 0.8700 0.0000 C 0 0 0 0 0 0 1.6300 -0.0200 0.0000 C 0 0 0 0 0 0 1.1300 -0.8900 0.0000 C 0 0 0 0 0 0 1.6300 -1.7600 0.0000 C 0 0 0 0 0 0 2.6300 -1.7600 0.0000 C 0 0 0 0 0 0 3.1300 -0.8900 0.0000 C 0 0 0 0 0 0 2.6300 -0.0200 0.0000 C 0 0 0 0 0 0 3.1200 -2.6100 0.0000 Cl 0 0 0 0 0 0 1.6300 1.7400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 9 1 0 1 11 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 2 0 11 12 1 0 11 19 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (5086) ST002353 > (5086) C15H10ClNO2 > (5086) 271.70263671875 > (5086) > (5086) 64 > (5086) F > (5086) 7 > (5086) MyriaScreenII > (5086) http://myriascreen.com/ > (5086) c1(c(c2ccccc2o1)N)C(c1ccc(cc1)Cl)=O > (5086) 3-aminobenzo[d]furan-2-yl 4-chlorophenyl ketone > (5086) 3 > (5086) 4 > (5086) 1 > (5086) -4.31670045852661 > (5086) 4.05799055099487 > (5086) 2 > (5086) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 4.2500 0.4200 0.0000 C 0 0 0 0 0 0 3.2300 0.4200 0.0000 C 0 0 0 0 0 0 2.7400 -0.4100 0.0000 C 0 0 0 0 0 0 1.7200 -0.4100 0.0000 C 0 0 0 0 0 0 1.2200 0.4200 0.0000 C 0 0 0 0 0 0 1.7200 1.2900 0.0000 C 0 0 0 0 0 0 2.7000 1.2900 0.0000 C 0 0 0 0 0 0 0.2300 0.4200 0.0000 N 0 0 0 0 0 0 -0.2600 -0.4100 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4100 0.0000 C 0 0 0 0 0 0 -1.7400 -1.3000 0.0000 C 0 0 0 0 0 0 -2.7600 -1.3000 0.0000 N 0 0 0 0 0 0 -3.2600 -2.1800 0.0000 C 0 0 0 0 0 0 -4.2500 -2.1800 0.0000 C 0 0 0 0 0 0 -4.7400 -1.3000 0.0000 O 0 0 0 0 0 0 -4.2500 -0.4100 0.0000 C 0 0 0 0 0 0 -3.2600 -0.4100 0.0000 C 0 0 0 0 0 0 0.2300 -1.3000 0.0000 O 0 0 0 0 0 0 4.7400 1.2900 0.0000 O 0 0 0 0 0 0 4.2200 2.1800 0.0000 C 0 0 0 0 0 0 4.7400 -0.4100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 21 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 18 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 1 0 M END > (5087) ST002390 > (5087) C15H20N2O4 > (5087) 292.334869384766 > (5087) > (5087) 64 > (5087) G > (5087) 7 > (5087) MyriaScreenII > (5087) http://myriascreen.com/ > (5087) C(c1ccc(NC(CCN2CCOCC2)=O)cc1)(=O)OC > (5087) methyl 4-(3-morpholin-4-ylpropanoylamino)benzoate > (5087) 6 > (5087) 4 > (5087) 3 > (5087) -3.60556554794312 > (5087) 1.25216591358185 > (5087) 4 > (5087) 1 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 0 0 0 0 0 0999 V2000 -0.0200 -1.3300 0.0000 C 0 0 0 0 0 0 -0.0200 -2.3400 0.0000 C 0 0 0 0 0 0 0.8300 -2.8400 0.0000 C 0 0 0 0 0 0 1.6900 -2.3200 0.0000 C 0 0 0 0 0 0 1.6900 -1.3600 0.0000 C 0 0 0 0 0 0 0.8300 -0.8400 0.0000 C 0 0 0 0 0 0 0.8300 0.1500 0.0000 O 0 0 0 0 0 0 2.3400 -3.0900 0.0000 C 0 0 0 0 0 0 2.6000 -1.9500 0.0000 C 0 0 0 0 0 0 -0.8800 -2.8400 0.0000 N 0 0 0 0 0 0 -1.7300 -2.3200 0.0000 C 0 0 0 0 0 0 -1.7300 -1.3600 0.0000 C 0 0 0 0 0 0 -0.8800 -0.8400 0.0000 C 0 0 0 0 0 0 -0.8800 0.1500 0.0000 C 0 0 0 0 0 0 -1.7300 0.6400 0.0000 C 0 0 0 0 0 0 -1.7300 1.6400 0.0000 C 0 0 0 0 0 0 -0.8800 2.1400 0.0000 C 0 0 0 0 0 0 -0.0200 1.6700 0.0000 C 0 0 0 0 0 0 -0.0200 0.6700 0.0000 C 0 0 0 0 0 0 -2.7300 0.8500 0.0000 O 0 0 0 0 0 0 -3.0400 1.7900 0.0000 C 0 0 0 0 0 0 -4.0500 2.0300 0.0000 C 0 0 0 0 0 0 -4.7700 1.2800 0.0000 C 0 0 0 0 0 0 -5.7900 1.5300 0.0000 C 0 0 0 0 0 0 -6.0800 2.4800 0.0000 C 0 0 0 0 0 0 -5.4000 3.1700 0.0000 C 0 0 0 0 0 0 -4.3400 2.9800 0.0000 C 0 0 0 0 0 0 -4.4800 0.2600 0.0000 Cl 0 0 0 0 0 0 -2.6100 -0.8600 0.0000 C 0 0 0 0 0 0 -3.4700 -1.3600 0.0000 C 0 0 0 0 0 0 -3.4700 -2.3200 0.0000 C 0 0 0 0 0 0 -2.6100 -2.8100 0.0000 C 0 0 0 0 0 0 -4.3300 -1.8000 0.0000 C 0 0 0 0 0 0 -3.9900 -3.1700 0.0000 C 0 0 0 0 0 0 -2.6100 0.1500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 8 1 0 4 9 1 0 5 6 1 0 6 7 2 0 10 11 1 0 11 12 2 0 11 32 1 0 12 13 1 0 12 29 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 20 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 1 0 21 22 1 0 22 23 1 0 22 27 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 29 30 1 0 29 35 2 0 30 31 1 0 31 32 1 0 31 33 1 0 31 34 1 0 M END > (5088) ST002428 > (5088) C30H32ClNO3 > (5088) 490.041717529297 > (5088) > (5088) 64 > (5088) H > (5088) 7 > (5088) MyriaScreenII > (5088) http://myriascreen.com/ > (5088) C12=C(NC3=C(C1c1c(OCc4c(Cl)cccc4)cccc1)C(CC(C)(C)C3)=O)CC(CC2=O)(C)C > (5088) 9-{2-[(2-chlorophenyl)methoxy]phenyl}-3,3,6,6-tetramethyl-2,3,4,5,6,7,9,10-oct ahydroacridine-1,8-dione > (5088) 4 > (5088) 3 > (5088) 4 > (5088) -6.66247749328613 > (5088) 7.92938613891602 > (5088) 3 > (5088) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0100 0.4900 0.0000 C 0 0 0 0 0 0 -0.8600 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.4900 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.9900 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8600 -0.9900 0.0000 C 0 0 0 0 0 0 -3.4700 -1.5000 0.0000 O 0 0 0 0 0 0 -4.3400 -0.9900 0.0000 C 0 0 0 0 0 0 -0.0100 1.5000 0.0000 O 0 0 0 0 0 0 0.8600 0.0000 0.0000 N 0 0 0 0 0 0 1.7300 0.4900 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.9900 0.0000 C 0 0 0 0 0 0 3.4700 -1.5000 0.0000 C 0 0 0 0 0 0 4.3400 -0.9900 0.0000 C 0 0 0 0 0 0 4.3400 0.0000 0.0000 N 0 0 0 0 0 0 3.4700 0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (5089) ST002443 > (5089) C14H14N2O2 > (5089) 242.277435302734 > (5089) > (5089) 64 > (5089) A > (5089) 8 > (5089) MyriaScreenII > (5089) http://myriascreen.com/ > (5089) C(NCc1cnccc1)(c1ccc(cc1)OC)=O > (5089) (4-methoxyphenyl)-N-(3-pyridylmethyl)carboxamide > (5089) 4 > (5089) 4 > (5089) 2 > (5089) -3.52905249595642 > (5089) 1.54778754711151 > (5089) 2 > (5089) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -3.0600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1900 0.2400 0.0000 C 0 0 0 0 0 0 -2.1900 1.2500 0.0000 O 0 0 0 0 0 0 -1.3200 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4500 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.3000 0.2400 0.0000 C 0 0 0 0 0 0 2.1700 -0.2400 0.0000 C 0 0 0 0 0 0 3.0400 0.2400 0.0000 C 0 0 0 0 0 0 3.9100 -0.2400 0.0000 C 0 0 0 0 0 0 4.7900 0.2400 0.0000 C 0 0 0 0 0 0 4.7900 1.2500 0.0000 C 0 0 0 0 0 0 3.9100 1.7500 0.0000 C 0 0 0 0 0 0 3.0400 1.2500 0.0000 C 0 0 0 0 0 0 0.4200 -1.2400 0.0000 O 0 0 0 0 0 0 -3.9100 0.2400 0.0000 C 0 0 0 0 0 0 -4.7900 -0.2400 0.0000 C 0 0 0 0 0 0 -4.7900 -1.2400 0.0000 C 0 0 0 0 0 0 -3.9100 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0600 -1.2400 0.0000 C 0 0 0 0 0 0 -3.9100 1.2500 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 20 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 15 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (5090) ST002445 > (5090) C16H15FN2O2 > (5090) 286.305786132813 > (5090) > (5090) 64 > (5090) B > (5090) 8 > (5090) MyriaScreenII > (5090) http://myriascreen.com/ > (5090) c1(C(NNC(=O)CCc2ccccc2)=O)c(F)cccc1 > (5090) N-[(2-fluorophenyl)carbonylamino]-3-phenylpropanamide > (5090) 4 > (5090) 4 > (5090) 4 > (5090) -3.68355131149292 > (5090) 2.01007962226868 > (5090) 2 > (5090) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 3.9000 -0.0100 0.0000 C 0 0 0 0 0 0 3.9000 -1.0100 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0100 0.0000 C 0 0 0 0 0 0 2.1700 -0.0100 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 N 0 0 0 0 0 0 0.4300 -1.0100 0.0000 C 0 0 0 0 0 0 0.4300 -0.0100 0.0000 C 0 0 0 0 0 0 -0.4400 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.0100 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0100 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0100 0.0000 C 0 0 0 0 0 0 -3.0300 -0.0100 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -0.4400 -1.5000 0.0000 N 0 0 0 0 0 0 -0.4400 1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 2 0 10 11 1 0 10 19 1 0 11 12 1 0 11 16 2 0 12 13 2 0 12 18 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 M END > (5091) ST002452 > (5091) C17H16N2 > (5091) 248.327514648438 > (5091) > (5091) 64 > (5091) C > (5091) 8 > (5091) MyriaScreenII > (5091) http://myriascreen.com/ > (5091) c1ccc(Nc2nc3c(c(C)c2)cc(cc3)C)cc1 > (5091) (4,6-dimethyl(2-quinolyl))phenylamine > (5091) 2 > (5091) 4 > (5091) 0 > (5091) -4.59144878387451 > (5091) 4.52029752731323 > (5091) 0 > (5091) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.4900 -0.0500 0.0000 C 0 0 0 0 0 0 0.6200 -0.5400 0.0000 C 0 0 0 0 0 0 0.6200 -1.5500 0.0000 C 0 0 0 0 0 0 -0.2500 -2.0500 0.0000 C 0 0 0 0 0 0 -1.1100 -1.5400 0.0000 C 0 0 0 0 0 0 -1.1100 -0.5600 0.0000 C 0 0 0 0 0 0 -0.2500 -0.0500 0.0000 C 0 0 0 0 0 0 -2.0000 -0.0600 0.0000 S 0 0 0 0 0 0 -2.8800 -0.5900 0.0000 C 0 0 0 0 0 0 -3.7400 -1.1100 0.0000 N 0 0 0 0 0 0 1.4900 -2.0500 0.0000 N 0 0 0 0 0 0 2.3500 -1.5400 0.0000 C 0 0 0 0 0 0 2.3500 -0.5600 0.0000 C 0 0 0 0 0 0 2.8600 -2.4100 0.0000 C 0 0 0 0 0 0 3.3500 -1.5400 0.0000 C 0 0 0 0 0 0 2.1100 0.7200 0.0000 C 0 0 0 0 0 0 1.7800 1.6600 0.0000 C 0 0 0 0 0 0 2.4200 2.4100 0.0000 C 0 0 0 0 0 0 3.4000 2.2400 0.0000 C 0 0 0 0 0 0 3.7400 1.3000 0.0000 C 0 0 0 0 0 0 3.0900 0.5500 0.0000 C 0 0 0 0 0 0 0.9500 0.8000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 16 1 0 1 22 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 11 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 3 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (5092) ST002599 > (5092) C19H20N2S > (5092) 308.447265625 > (5092) > (5092) 64 > (5092) D > (5092) 8 > (5092) MyriaScreenII > (5092) http://myriascreen.com/ > (5092) c12C(CC(Nc1ccc(SC#N)c2)(C)C)(c1ccccc1)C > (5092) thio(2,2,4-trimethyl-4-phenyl(6-1,2,3,4-tetrahydroquinolyl))carbonitrile > (5092) 2 > (5092) 4 > (5092) 1 > (5092) -5.17165565490723 > (5092) 5.81076192855835 > (5092) 0 > (5092) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -2.5800 4.4900 0.0000 C 0 0 0 0 0 0 -1.7100 3.9800 0.0000 C 0 0 0 0 0 0 -1.7100 2.9800 0.0000 C 0 0 0 0 0 0 -2.5800 2.4900 0.0000 C 0 0 0 0 0 0 -3.4400 2.9800 0.0000 C 0 0 0 0 0 0 -3.4400 3.9800 0.0000 C 0 0 0 0 0 0 -2.5800 1.4800 0.0000 N 0 0 0 0 0 0 -1.7200 0.9900 0.0000 C 0 0 0 0 0 0 -1.7200 -0.0300 0.0000 C 0 0 0 0 0 0 -0.8500 -0.5400 0.0000 C 0 0 0 0 0 0 -0.8500 -1.5300 0.0000 C 0 0 0 0 0 0 -1.7200 -2.0400 0.0000 C 0 0 0 0 0 0 -2.5800 -1.5300 0.0000 C 0 0 0 0 0 0 -2.5800 -0.5400 0.0000 C 0 0 0 0 0 0 0.0300 -0.0300 0.0000 N 0 0 0 0 0 0 0.8900 -0.5400 0.0000 C 0 0 0 0 0 0 0.8900 -1.5300 0.0000 C 0 0 0 0 0 0 0.0200 -2.0400 0.0000 C 0 0 0 0 0 0 0.0200 -3.0400 0.0000 C 0 0 0 0 0 0 0.8900 -3.5400 0.0000 C 0 0 0 0 0 0 1.7500 -3.0400 0.0000 C 0 0 0 0 0 0 1.7500 -2.0400 0.0000 C 0 0 0 0 0 0 -0.8400 -3.5200 0.0000 N 0 0 0 0 0 0 -0.8500 -4.4900 0.0000 O 0 0 0 0 0 0 -1.6700 -3.0100 0.0000 O 0 0 0 0 0 0 1.7600 -0.0300 0.0000 O 0 0 0 0 0 0 0.0300 0.9900 0.0000 C 0 0 0 0 0 0 -0.8500 1.4800 0.0000 C 0 0 0 0 0 0 0.9000 0.5100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 28 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 15 27 1 0 16 17 1 0 16 26 2 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 19 23 1 0 20 21 2 0 21 22 1 0 23 24 2 0 23 25 1 0 27 28 1 0 27 29 1 0 M CHG 2 23 1 25 -1 M END > (5093) ST002626 > (5093) C23H21N3O3 > (5093) 387.438171386719 > (5093) > (5093) 64 > (5093) E > (5093) 8 > (5093) MyriaScreenII > (5093) http://myriascreen.com/ > (5093) c1ccc(NC2CC(N(c3c2cccc3)C(c2cc([N+]([O-])=O)ccc2)=O)C)cc1 > (5093) 2-methyl-4-(phenylamino)(1,2,3,4-tetrahydroquinolyl) 3-nitrophenyl ketone > (5093) 6 > (5093) 4 > (5093) 2 > (5093) -5.48359346389771 > (5093) 5.73569345474243 > (5093) 3 > (5093) 1 $$$$ 12131116032D http://www.chemnavigator.com 8 8 0 0 0 0 0 0 0 0999 V2000 -0.7500 1.1700 0.0000 C 0 0 0 0 0 0 -0.1600 0.3400 0.0000 C 0 0 0 0 0 0 0.8300 0.3500 0.0000 C 0 0 0 0 0 0 1.1500 -0.5900 0.0000 N 0 0 0 0 0 0 0.3400 -1.1800 0.0000 O 0 0 0 0 0 0 -0.4700 -0.6000 0.0000 N 0 0 0 0 0 0 -1.4200 -0.9100 0.0000 O 0 0 0 0 0 0 1.4200 1.1800 0.0000 N 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 6 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 M CHG 2 6 1 7 -1 M END > (5094) ST002754 > (5094) C3H5N3O2 > (5094) 115.091720581055 > (5094) > (5094) 64 > (5094) F > (5094) 8 > (5094) MyriaScreenII > (5094) http://myriascreen.com/ > (5094) Cc1[n+](onc1N)[O-] > (5094) 4-amino-3-methyl-1,2,5-oxadiazol-2-ol > (5094) 5 > (5094) 4 > (5094) 0 > (5094) -2.1794159412384 > (5094) -0.166935980319977 > (5094) 2 > (5094) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.3800 1.6700 0.0000 C 0 0 0 0 0 0 -0.3800 1.6900 0.0000 S 0 0 0 0 0 0 0.1300 0.8200 0.0000 C 0 0 0 0 0 0 1.1300 0.8200 0.0000 C 0 0 0 0 0 0 1.6400 1.6900 0.0000 O 0 0 0 0 0 0 1.6400 -0.0500 0.0000 N 0 0 0 0 0 0 2.6400 -0.0500 0.0000 C 0 0 0 0 0 0 3.1300 -0.9300 0.0000 C 0 0 0 0 0 0 2.6400 -1.8000 0.0000 C 0 0 0 0 0 0 3.1500 -2.6700 0.0000 C 0 0 0 0 0 0 4.1500 -2.6500 0.0000 C 0 0 0 0 0 0 4.6400 -1.7700 0.0000 C 0 0 0 0 0 0 4.1300 -0.9300 0.0000 C 0 0 0 0 0 0 -1.9600 0.8700 0.0000 S 0 0 0 0 0 0 -2.9100 1.1700 0.0000 C 0 0 0 0 0 0 -2.9100 2.1600 0.0000 C 0 0 0 0 0 0 -3.7700 2.6700 0.0000 C 0 0 0 0 0 0 -4.6400 2.1600 0.0000 C 0 0 0 0 0 0 -4.6400 1.1700 0.0000 C 0 0 0 0 0 0 -3.7700 0.6600 0.0000 C 0 0 0 0 0 0 -1.9600 2.4600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 21 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 21 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (5095) ST002838 > (5095) C16H14N2OS2 > (5095) 314.432037353516 > (5095) > (5095) 64 > (5095) G > (5095) 8 > (5095) MyriaScreenII > (5095) http://myriascreen.com/ > (5095) c1(nc2ccccc2s1)SCC(NCc1ccccc1)=O > (5095) 2-benzothiazol-2-ylthio-N-benzylacetamide > (5095) 3 > (5095) 4 > (5095) 4 > (5095) -4.87223196029663 > (5095) 4.8526406288147 > (5095) 1 > (5095) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 17 0 0 0 0 0 0 0 0999 V2000 5.1900 2.5300 0.0000 C 0 0 0 0 0 0 4.3200 2.0100 0.0000 C 0 0 0 0 0 0 3.4600 2.5300 0.0000 C 0 0 0 0 0 0 2.6000 2.0100 0.0000 C 0 0 0 0 0 0 1.7300 2.5000 0.0000 C 0 0 0 0 0 0 0.8700 2.0100 0.0000 C 0 0 0 0 0 0 0.0100 2.5000 0.0000 C 0 0 0 0 0 0 -0.8500 1.9800 0.0000 C 0 0 0 0 0 0 -1.7400 2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.9800 0.0000 C 0 0 0 0 0 0 -2.6000 0.9800 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3200 -0.9700 0.0000 C 0 0 0 0 0 0 -4.3200 -1.9800 0.0000 C 0 0 0 0 0 0 -5.1900 -2.5000 0.0000 C 0 0 0 0 0 0 -5.1900 -3.4900 0.0000 C 0 0 0 0 0 0 -1.7400 3.4900 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 18 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (5096) ST002862 > (5096) C17H36O > (5096) 256.472229003906 > (5096) > (5096) 64 > (5096) H > (5096) 8 > (5096) MyriaScreenII > (5096) http://myriascreen.com/ > (5096) CCCCCCCCC(O)CCCCCCCC > (5096) heptadecan-9-ol > (5096) 1 > (5096) 3 > (5096) 15 > (5096) -5.4902024269104 > (5096) 7.24519300460815 > (5096) 1 > (5096) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 15 0 0 0 0 0 0 0 0999 V2000 4.7800 1.4900 0.0000 C 0 0 0 0 0 0 3.9000 1.9800 0.0000 C 0 0 0 0 0 0 3.0300 1.4900 0.0000 C 0 0 0 0 0 0 2.1800 1.9800 0.0000 C 0 0 0 0 0 0 1.3100 1.4900 0.0000 C 0 0 0 0 0 0 0.4400 1.9800 0.0000 C 0 0 0 0 0 0 -0.4400 1.4900 0.0000 C 0 0 0 0 0 0 -1.3100 1.9800 0.0000 C 0 0 0 0 0 0 -2.1800 1.4900 0.0000 C 0 0 0 0 0 0 -2.1800 0.4800 0.0000 C 0 0 0 0 0 0 -3.0600 0.0000 0.0000 C 0 0 0 0 0 0 -3.0600 -1.0100 0.0000 C 0 0 0 0 0 0 -3.9000 -1.4900 0.0000 C 0 0 0 0 0 0 -3.9000 -2.5000 0.0000 C 0 0 0 0 0 0 -4.7800 -2.9900 0.0000 C 0 0 0 0 0 0 -1.3100 2.9900 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 16 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (5097) ST002864 > (5097) C15H32O > (5097) 228.418487548828 > (5097) > (5097) 64 > (5097) A > (5097) 9 > (5097) MyriaScreenII > (5097) http://myriascreen.com/ > (5097) CCCCCCCC(O)CCCCCCC > (5097) pentadecan-8-ol > (5097) 1 > (5097) 3 > (5097) 13 > (5097) -5.02814054489136 > (5097) 6.25098085403442 > (5097) 1 > (5097) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 36 0 0 0 0 0 0 0 0999 V2000 -4.6300 -0.0500 0.0000 C 0 0 0 0 0 0 -3.8300 1.1100 0.0000 C 0 0 0 0 0 0 -3.0000 1.0000 0.0000 C 0 0 0 0 0 0 -2.7100 0.3600 0.0000 C 0 0 0 0 0 0 -1.7300 0.6700 0.0000 C 0 0 0 0 0 0 -0.8000 0.1400 0.0000 C 0 0 0 0 0 0 0.2500 -0.0900 0.0000 C 0 0 0 0 0 0 0.9800 0.6900 0.0000 O 0 0 0 0 0 0 0.3400 -1.1200 0.0000 N 0 0 0 0 0 0 -0.6200 -1.5800 0.0000 C 0 0 0 0 0 0 -1.3300 -0.7500 0.0000 C 0 0 0 0 0 0 -2.2600 -0.2200 0.0000 C 0 0 0 0 0 0 -2.3200 0.8900 0.0000 C 0 0 0 0 0 0 -1.7100 1.7400 0.0000 C 0 0 0 0 0 0 -1.5200 2.7600 0.0000 C 0 0 0 0 0 0 -2.1600 3.0600 0.0000 C 0 0 0 0 0 0 -2.9600 2.2400 0.0000 C 0 0 0 0 0 0 -2.9300 1.4600 0.0000 C 0 0 0 0 0 0 -3.3400 -0.4800 0.0000 C 0 0 0 0 0 0 -4.2300 -0.6500 0.0000 C 0 0 0 0 0 0 -0.7300 -2.6400 0.0000 O 0 0 0 0 0 0 1.2000 -1.6000 0.0000 C 0 0 0 0 0 0 1.2200 -2.5800 0.0000 C 0 0 0 0 0 0 2.0800 -3.0700 0.0000 C 0 0 0 0 0 0 2.0900 -4.0500 0.0000 C 0 0 0 0 0 0 2.9500 -4.5200 0.0000 O 0 0 0 0 0 0 2.9800 -5.5300 0.0000 C 0 0 0 0 0 0 1.2300 -4.5600 0.0000 O 0 0 0 0 0 0 2.9300 -2.5900 0.0000 C 0 0 0 0 0 0 2.9300 -1.5700 0.0000 C 0 0 0 0 0 0 2.0600 -1.0900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 1 0 5 14 1 0 6 7 1 0 6 11 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 21 2 0 11 12 1 0 12 13 1 0 12 19 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 22 23 1 0 22 31 2 0 23 24 2 0 24 25 1 0 24 29 1 0 25 26 1 0 25 28 2 0 26 27 1 0 29 30 2 0 30 31 1 0 M END > (5098) ST002987 > (5098) C26H19NO4 > (5098) 409.441192626953 > (5098) > (5098) 64 > (5098) B > (5098) 9 > (5098) MyriaScreenII > (5098) http://myriascreen.com/ > (5098) c1cc2C3C4C(N(C(C4C(c2cc1)c1ccccc31)=O)c1cc(C(=O)OC)ccc1)=O > (5098) methyl 3-(16,18-dioxo-17-azapentacyclo[6.6.5.0<2,7>.0<9,14>.0<15,19>]nonadeca- 2(7),3,5,9(14),10,12-hexaen-17-yl)benzoate > (5098) 5 > (5098) 3 > (5098) 2 > (5098) -5.92974996566772 > (5098) 6.66983604431152 > (5098) 4 > (5098) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.8900 0.2000 0.0000 C 0 0 0 0 0 0 -1.7500 -0.3000 0.0000 C 0 0 0 0 0 0 -2.6100 0.2000 0.0000 C 0 0 0 0 0 0 -3.4800 -0.3000 0.0000 C 0 0 0 0 0 0 -3.4800 -1.3000 0.0000 C 0 0 0 0 0 0 -2.6100 -1.8000 0.0000 C 0 0 0 0 0 0 -1.7500 -1.3000 0.0000 C 0 0 0 0 0 0 -2.6200 1.2100 0.0000 F 0 0 0 0 0 0 -0.8800 1.1900 0.0000 O 0 0 0 0 0 0 -0.0100 -0.2700 0.0000 O 0 0 0 0 0 0 0.8300 0.2600 0.0000 C 0 0 0 0 0 0 1.7200 -0.2200 0.0000 C 0 0 0 0 0 0 2.5800 0.3100 0.0000 C 0 0 0 0 0 0 2.5400 1.3200 0.0000 C 0 0 0 0 0 0 1.6500 1.8000 0.0000 C 0 0 0 0 0 0 0.8000 1.2700 0.0000 C 0 0 0 0 0 0 3.4400 -0.1700 0.0000 N 0 0 0 0 0 0 3.4800 -1.1700 0.0000 C 0 0 0 0 0 0 2.6300 -1.7000 0.0000 C 0 0 0 0 0 0 1.7600 -1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 20 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (5099) ST002998 > (5099) C16H10FNO2 > (5099) 267.259338378906 > (5099) > (5099) 64 > (5099) C > (5099) 9 > (5099) MyriaScreenII > (5099) http://myriascreen.com/ > (5099) C(c1c(F)cccc1)(Oc1c2c(nccc2)ccc1)=O > (5099) 5-quinolyl 2-fluorobenzoate > (5099) 3 > (5099) 4 > (5099) 3 > (5099) -4.45914030075073 > (5099) 4.07457208633423 > (5099) 2 > (5099) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.1900 3.1100 0.0000 C 0 0 0 0 0 0 -3.6900 2.2300 0.0000 C 0 0 0 0 0 0 -3.2000 1.3700 0.0000 C 0 0 0 0 0 0 -2.2000 1.3700 0.0000 C 0 0 0 0 0 0 -1.6900 0.5200 0.0000 C 0 0 0 0 0 0 -2.1900 -0.3600 0.0000 C 0 0 0 0 0 0 -3.2000 -0.3700 0.0000 C 0 0 0 0 0 0 -3.6700 0.5100 0.0000 C 0 0 0 0 0 0 -0.6900 0.5300 0.0000 O 0 0 0 0 0 0 -0.2000 -0.3600 0.0000 C 0 0 0 0 0 0 0.7900 -0.4000 0.0000 C 0 0 0 0 0 0 1.2600 -1.2900 0.0000 C 0 0 0 0 0 0 2.2500 -1.3300 0.0000 C 0 0 0 0 0 0 2.7900 -0.5000 0.0000 C 0 0 0 0 0 0 2.3200 0.4200 0.0000 C 0 0 0 0 0 0 1.3200 0.4600 0.0000 C 0 0 0 0 0 0 2.7000 -2.2100 0.0000 N 0 0 0 0 0 0 3.6900 -2.3200 0.0000 O 0 0 0 0 0 0 2.2400 -3.1100 0.0000 O 0 0 0 0 0 0 -0.7200 -1.1800 0.0000 O 0 0 0 0 0 0 -1.6900 2.2300 0.0000 N 0 0 0 0 0 0 -2.1900 3.1100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 22 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 21 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 10 20 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 19 1 0 21 22 2 0 M CHG 2 17 1 19 -1 M END > (5100) ST003001 > (5100) C16H10N2O4 > (5100) 294.266479492188 > (5100) > (5100) 64 > (5100) D > (5100) 9 > (5100) MyriaScreenII > (5100) http://myriascreen.com/ > (5100) c1cc2c(c(OC(c3cc([N+]([O-])=O)ccc3)=O)ccc2)nc1 > (5100) 8-quinolyl 3-nitrobenzoate > (5100) 6 > (5100) 4 > (5100) 3 > (5100) -4.48934364318848 > (5100) 3.95654892921448 > (5100) 4 > (5100) 0 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 1.8800 -4.3300 0.0000 C 0 0 0 0 0 0 2.8700 -4.3300 0.0000 C 0 0 0 0 0 0 3.3700 -3.4700 0.0000 C 0 0 0 0 0 0 2.8700 -2.6000 0.0000 C 0 0 0 0 0 0 3.3700 -1.7400 0.0000 C 0 0 0 0 0 0 2.8700 -0.8800 0.0000 C 0 0 0 0 0 0 1.8800 -0.8800 0.0000 O 0 0 0 0 0 0 1.3600 -0.0200 0.0000 C 0 0 0 0 0 0 1.8800 0.8800 0.0000 C 0 0 0 0 0 0 1.3800 1.7400 0.0000 C 0 0 0 0 0 0 1.8800 2.6100 0.0000 C 0 0 0 0 0 0 2.9000 2.6100 0.0000 C 0 0 0 0 0 0 3.3700 1.7400 0.0000 C 0 0 0 0 0 0 2.8700 0.8800 0.0000 C 0 0 0 0 0 0 0.3600 1.7400 0.0000 N 0 0 0 0 0 0 -0.1300 2.6100 0.0000 C 0 0 0 0 0 0 -1.1500 2.6100 0.0000 N 0 0 0 0 0 0 -1.7000 1.7800 0.0000 C 0 0 0 0 0 0 -2.6700 2.1000 0.0000 C 0 0 0 0 0 0 -2.6700 3.0800 0.0000 C 0 0 0 0 0 0 -1.7000 3.3900 0.0000 C 0 0 0 0 0 0 -1.3600 4.3300 0.0000 O 0 0 0 0 0 0 -3.5300 3.5900 0.0000 C 0 0 0 0 0 0 -4.3900 3.0800 0.0000 C 0 0 0 0 0 0 -4.3900 2.1000 0.0000 C 0 0 0 0 0 0 -3.5300 1.5900 0.0000 C 0 0 0 0 0 0 -1.3600 0.8400 0.0000 O 0 0 0 0 0 0 0.3600 -0.0200 0.0000 O 0 0 0 0 0 0 4.3900 -1.7400 0.0000 O 0 0 0 0 0 0 1.8800 -2.6000 0.0000 C 0 0 0 0 0 0 1.3800 -3.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 31 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 30 1 0 5 6 1 0 5 29 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 28 2 0 9 10 1 0 9 14 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 21 1 0 18 19 1 0 18 27 2 0 19 20 2 0 19 26 1 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 2 0 24 25 1 0 25 26 2 0 30 31 2 0 M END > (5101) ST003069 > (5101) C24H18N2O5 > (5101) 414.417388916016 > (5101) > (5101) 64 > (5101) E > (5101) 9 > (5101) MyriaScreenII > (5101) http://myriascreen.com/ > (5101) c1ccc(C(COC(c2c(NCN3C(c4ccccc4C3=O)=O)cccc2)=O)=O)cc1 > (5101) 2-oxo-2-phenylethyl 2-{[(1,3-dioxobenzo[c]azolin-2-yl)methyl]amino}benzoate > (5101) 7 > (5101) 4 > (5101) 5 > (5101) -4.5388765335083 > (5101) 2.21928930282593 > (5101) 5 > (5101) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.5100 -0.4300 0.0000 C 0 0 0 0 0 0 -3.4900 -0.4300 0.0000 C 0 0 0 0 0 0 -4.0000 0.4300 0.0000 N 0 0 0 0 0 0 -4.9800 0.4300 0.0000 C 0 0 0 0 0 0 -5.5000 1.3000 0.0000 C 0 0 0 0 0 0 -4.9800 2.1700 0.0000 C 0 0 0 0 0 0 -4.0000 2.1700 0.0000 C 0 0 0 0 0 0 -3.4900 1.3000 0.0000 C 0 0 0 0 0 0 -1.9900 0.4300 0.0000 O 0 0 0 0 0 0 -1.9900 -1.3000 0.0000 N 0 0 0 0 0 0 -0.9900 -1.3000 0.0000 C 0 0 0 0 0 0 -0.5000 -0.4300 0.0000 C 0 0 0 0 0 0 0.5100 -0.4300 0.0000 C 0 0 0 0 0 0 1.0000 -1.3000 0.0000 C 0 0 0 0 0 0 0.5100 -2.1700 0.0000 C 0 0 0 0 0 0 -0.5000 -2.1700 0.0000 C 0 0 0 0 0 0 2.0000 -1.3000 0.0000 N 0 0 0 0 0 0 2.5200 -0.4300 0.0000 C 0 0 0 0 0 0 3.5200 -0.4300 0.0000 C 0 0 0 0 0 0 4.0100 0.4300 0.0000 N 0 0 0 0 0 0 3.5200 1.3000 0.0000 C 0 0 0 0 0 0 4.0100 2.1700 0.0000 C 0 0 0 0 0 0 5.0100 2.1700 0.0000 C 0 0 0 0 0 0 5.5000 1.3000 0.0000 C 0 0 0 0 0 0 5.0100 0.4300 0.0000 C 0 0 0 0 0 0 2.0000 0.4300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 18 19 1 0 18 26 2 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (5102) ST003098 > (5102) C20H30N4O2 > (5102) 358.483947753906 > (5102) > (5102) 64 > (5102) F > (5102) 9 > (5102) MyriaScreenII > (5102) http://myriascreen.com/ > (5102) C(Nc1ccc(NC(CN2CCCCC2)=O)cc1)(CN1CCCCC1)=O > (5102) 2-piperidyl-N-[4-(2-piperidylacetylamino)phenyl]acetamide > (5102) 6 > (5102) 4 > (5102) 2 > (5102) -4.17034912109375 > (5102) 1.979576587677 > (5102) 2 > (5102) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 3.2500 -2.1500 0.0000 C 0 0 0 0 0 0 2.2500 -2.1500 0.0000 C 0 0 0 0 0 0 1.7500 -1.3000 0.0000 C 0 0 0 0 0 0 2.2700 -0.4300 0.0000 N 0 0 0 0 0 0 1.7700 0.4500 0.0000 C 0 0 0 0 0 0 0.7600 0.4500 0.0000 C 0 0 0 0 0 0 0.2700 -0.4300 0.0000 O 0 0 0 0 0 0 0.2700 1.3000 0.0000 N 0 0 0 0 0 0 -0.7400 1.3000 0.0000 C 0 0 0 0 0 0 -1.2300 0.4200 0.0000 C 0 0 0 0 0 0 -2.2200 0.4200 0.0000 C 0 0 0 0 0 0 -2.7100 1.2800 0.0000 C 0 0 0 0 0 0 -2.2200 2.1500 0.0000 C 0 0 0 0 0 0 -1.2300 2.1500 0.0000 C 0 0 0 0 0 0 -2.7400 -0.4500 0.0000 N 0 0 0 0 0 0 -2.2400 -1.3500 0.0000 O 0 0 0 0 0 0 -3.7500 -0.4500 0.0000 O 0 0 0 0 0 0 3.2500 -0.4300 0.0000 C 0 0 0 0 0 0 3.7500 -1.3000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 19 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 17 1 0 18 19 1 0 M CHG 2 15 1 17 -1 M END > (5103) ST003100 > (5103) C13H17N3O3 > (5103) 263.29638671875 > (5103) > (5103) 64 > (5103) G > (5103) 9 > (5103) MyriaScreenII > (5103) http://myriascreen.com/ > (5103) C1CCN(CC(Nc2cc([N+]([O-])=O)ccc2)=O)CC1 > (5103) N-(3-nitrophenyl)-2-piperidylacetamide > (5103) 6 > (5103) 4 > (5103) 1 > (5103) -3.60823750495911 > (5103) 1.83507776260376 > (5103) 3 > (5103) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 34 0 0 0 0 0 0 0 0999 V2000 3.9900 -1.7400 0.0000 C 0 0 0 0 0 0 3.5100 -2.6100 0.0000 C 0 0 0 0 0 0 2.5100 -2.6100 0.0000 C 0 0 0 0 0 0 1.9900 -1.7400 0.0000 C 0 0 0 0 0 0 2.5100 -0.8800 0.0000 C 0 0 0 0 0 0 3.5100 -0.8800 0.0000 C 0 0 0 0 0 0 1.9900 -0.0100 0.0000 N 0 0 0 0 0 0 2.5100 0.8800 0.0000 C 0 0 0 0 0 0 1.9900 1.7500 0.0000 C 0 0 0 0 0 0 0.9900 1.7500 0.0000 N 0 0 0 0 0 0 0.5100 2.6100 0.0000 C 0 0 0 0 0 0 -0.4900 2.6100 0.0000 C 0 0 0 0 0 0 -0.9800 1.7500 0.0000 N 0 0 0 0 0 0 -0.4900 0.8800 0.0000 C 0 0 0 0 0 0 0.5100 0.8800 0.0000 C 0 0 0 0 0 0 -1.9800 1.7500 0.0000 C 0 0 0 0 0 0 -2.5000 0.8800 0.0000 C 0 0 0 0 0 0 -3.4700 0.8800 0.0000 O 0 0 0 0 0 0 -1.9800 -0.0100 0.0000 N 0 0 0 0 0 0 -2.5000 -0.8800 0.0000 C 0 0 0 0 0 0 -1.9800 -1.7400 0.0000 C 0 0 0 0 0 0 -2.5000 -2.6100 0.0000 C 0 0 0 0 0 0 -3.4700 -2.6100 0.0000 C 0 0 0 0 0 0 -3.9900 -1.7400 0.0000 C 0 0 0 0 0 0 -3.4700 -0.8800 0.0000 C 0 0 0 0 0 0 -1.0000 -1.7400 0.0000 N 0 0 0 0 0 0 -0.4500 -0.9100 0.0000 O 0 0 0 0 0 0 -0.4300 -2.5700 0.0000 O 0 0 0 0 0 0 3.5100 0.8800 0.0000 O 0 0 0 0 0 0 1.0000 -1.7400 0.0000 N 0 0 0 0 0 0 0.4600 -2.5700 0.0000 O 0 0 0 0 0 0 0.4400 -0.9100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 30 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 29 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 26 1 0 22 23 2 0 23 24 1 0 24 25 2 0 26 27 2 0 26 28 1 0 30 31 2 0 30 32 1 0 M CHG 4 26 1 28 -1 30 1 32 -1 M END > (5104) ST003102 > (5104) C20H22N6O6 > (5104) 442.431518554688 > (5104) > (5104) 64 > (5104) H > (5104) 9 > (5104) MyriaScreenII > (5104) http://myriascreen.com/ > (5104) c1ccc([N+]([O-])=O)c(NC(CN2CCN(CC(Nc3c([N+]([O-])=O)cccc3)=O)CC2)=O)c1 > (5104) N-(2-nitrophenyl)-2-(4-{[N-(2-nitrophenyl)carbamoyl]methyl}piperazinyl)acetami de > (5104) 12 > (5104) 4 > (5104) 2 > (5104) -3.94134020805359 > (5104) 0.716327607631683 > (5104) 6 > (5104) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 1.7300 -2.5100 0.0000 C 0 0 0 0 0 0 2.5900 -2.0100 0.0000 C 0 0 0 0 0 0 2.5900 -1.0100 0.0000 C 0 0 0 0 0 0 1.7300 -0.5100 0.0000 N 0 0 0 0 0 0 1.7300 0.4800 0.0000 C 0 0 0 0 0 0 0.8600 1.0100 0.0000 C 0 0 0 0 0 0 0.8600 2.0100 0.0000 O 0 0 0 0 0 0 -0.0100 0.5200 0.0000 N 0 0 0 0 0 0 -0.8800 1.0100 0.0000 C 0 0 0 0 0 0 -1.7200 0.5200 0.0000 C 0 0 0 0 0 0 -2.5900 1.0100 0.0000 C 0 0 0 0 0 0 -2.5900 2.0100 0.0000 C 0 0 0 0 0 0 -1.7200 2.5100 0.0000 C 0 0 0 0 0 0 -0.8800 2.0100 0.0000 C 0 0 0 0 0 0 -1.7200 -0.5100 0.0000 N 0 0 0 0 0 0 -0.8800 -1.0100 0.0000 O 0 0 0 0 0 0 -2.5900 -1.0100 0.0000 O 0 0 0 0 0 0 0.8600 -1.0100 0.0000 C 0 0 0 0 0 0 0.8600 -2.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 19 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 17 1 0 18 19 1 0 M CHG 2 15 1 17 -1 M END > (5105) ST003111 > (5105) C13H17N3O3 > (5105) 263.29638671875 > (5105) > (5105) 64 > (5105) A > (5105) 10 > (5105) MyriaScreenII > (5105) http://myriascreen.com/ > (5105) C1CCN(CC(Nc2c([N+]([O-])=O)cccc2)=O)CC1 > (5105) N-(2-nitrophenyl)-2-piperidylacetamide > (5105) 6 > (5105) 4 > (5105) 1 > (5105) -3.61279702186584 > (5105) 1.84851253032684 > (5105) 3 > (5105) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -1.0100 -0.4300 0.0000 C 0 0 0 0 0 0 0.0100 -0.4300 0.0000 C 0 0 0 0 0 0 0.4900 -1.2800 0.0000 C 0 0 0 0 0 0 1.5100 -1.2800 0.0000 N 0 0 0 0 0 0 2.0000 -2.1600 0.0000 C 0 0 0 0 0 0 3.0100 -2.1600 0.0000 C 0 0 0 0 0 0 3.5000 -1.2800 0.0000 N 0 0 0 0 0 0 3.0100 -0.4300 0.0000 C 0 0 0 0 0 0 2.0000 -0.4300 0.0000 C 0 0 0 0 0 0 4.5200 -1.2800 0.0000 C 0 0 0 0 0 0 5.0000 -2.1600 0.0000 C 0 0 0 0 0 0 6.0200 -2.1600 0.0000 O 0 0 0 0 0 0 -1.4900 0.4300 0.0000 O 0 0 0 0 0 0 -1.4900 -1.2700 0.0000 N 0 0 0 0 0 0 -2.5100 -1.2700 0.0000 C 0 0 0 0 0 0 -3.0100 -2.1600 0.0000 C 0 0 0 0 0 0 -4.0100 -2.1600 0.0000 C 0 0 0 0 0 0 -4.5300 -1.2700 0.0000 C 0 0 0 0 0 0 -4.0100 -0.4300 0.0000 C 0 0 0 0 0 0 -3.0100 -0.4300 0.0000 C 0 0 0 0 0 0 -5.5100 -1.2700 0.0000 O 0 0 0 0 0 0 -6.0200 -0.4300 0.0000 C 0 0 0 0 0 0 -5.5100 0.4300 0.0000 C 0 0 0 0 0 0 -4.5300 0.4300 0.0000 C 0 0 0 0 0 0 -4.0100 1.3000 0.0000 C 0 0 0 0 0 0 -4.5300 2.1600 0.0000 C 0 0 0 0 0 0 -5.5100 2.1600 0.0000 C 0 0 0 0 0 0 -6.0200 1.3000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 11 12 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (5106) ST003132 > (5106) C22H29N3O3 > (5106) 383.490692138672 > (5106) > (5106) 64 > (5106) B > (5106) 10 > (5106) MyriaScreenII > (5106) http://myriascreen.com/ > (5106) C(CCN1CCN(CCO)CC1)(Nc1ccc(OCc2ccccc2)cc1)=O > (5106) 3-[4-(2-hydroxyethyl)piperazinyl]-N-[4-(phenylmethoxy)phenyl]propanamide > (5106) 6 > (5106) 4 > (5106) 5 > (5106) -4.39122200012207 > (5106) 2.20740008354187 > (5106) 3 > (5106) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -0.6500 -1.8900 0.0000 C 0 0 0 0 0 0 -0.4100 -2.7900 0.0000 C 0 0 0 0 0 0 0.4900 -3.0300 0.0000 C 0 0 0 0 0 0 1.1600 -2.3800 0.0000 C 0 0 0 0 0 0 0.9500 -1.4800 0.0000 C 0 0 0 0 0 0 0.0500 -1.2300 0.0000 C 0 0 0 0 0 0 2.0400 -2.6200 0.0000 P 0 0 0 0 0 0 1.4100 -1.3700 0.0000 C 0 0 0 0 0 0 1.9000 -0.0200 0.0000 C 0 0 0 0 0 0 1.2200 0.9800 0.0000 C 0 0 0 0 0 0 1.0400 2.1100 0.0000 C 0 0 0 0 0 0 0.3300 3.0400 0.0000 C 0 0 0 0 0 0 0.5200 4.0300 0.0000 O 0 0 0 0 0 0 -0.2100 4.8900 0.0000 C 0 0 0 0 0 0 -0.6000 2.6900 0.0000 O 0 0 0 0 0 0 2.2300 0.0000 0.0000 O 0 0 0 0 0 0 2.6800 -1.9600 0.0000 C 0 0 0 0 0 0 2.4200 -1.0800 0.0000 C 0 0 0 0 0 0 3.0800 -0.4000 0.0000 C 0 0 0 0 0 0 4.0000 -0.6500 0.0000 C 0 0 0 0 0 0 4.2500 -1.5500 0.0000 C 0 0 0 0 0 0 3.5900 -2.2100 0.0000 C 0 0 0 0 0 0 2.2900 -3.5000 0.0000 C 0 0 0 0 0 0 3.2100 -3.7300 0.0000 C 0 0 0 0 0 0 3.4800 -4.6200 0.0000 C 0 0 0 0 0 0 2.8200 -5.3000 0.0000 C 0 0 0 0 0 0 1.9000 -5.0800 0.0000 C 0 0 0 0 0 0 1.6500 -4.1800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 17 1 0 7 23 1 0 8 9 1 0 9 10 1 0 9 16 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 15 2 0 13 14 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (5107) ST003250 > (5107) C24H23O3P > (5107) 390.418579101563 > (5107) HBr > (5107) 64 > (5107) C > (5107) 10 > (5107) MyriaScreenII > (5107) http://myriascreen.com/ > (5107) c1ccc(P(=C/C(=O)CCC(=O)OC)(/c2ccccc2)c2ccccc2)cc1 > (5107) methyl 4-oxo-5-(triphenylylidene)pentanoate > (5107) 3 > (5107) 3 > (5107) 5 > (5107) -6.08282613754272 > (5107) 7.34728145599365 > (5107) 3 > (5107) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.5700 0.2500 0.0000 C 0 0 0 0 0 0 1.5800 0.2500 0.0000 C 0 0 0 0 0 0 2.0900 1.1200 0.0000 C 0 0 0 0 0 0 3.1000 1.1200 0.0000 C 0 0 0 0 0 0 3.5900 0.2800 0.0000 C 0 0 0 0 0 0 3.1000 -0.5900 0.0000 C 0 0 0 0 0 0 2.0900 -0.5900 0.0000 C 0 0 0 0 0 0 4.5900 0.3000 0.0000 Cl 0 0 0 0 0 0 1.6400 2.0100 0.0000 Cl 0 0 0 0 0 0 -0.0600 1.0300 0.0000 O 0 0 0 0 0 0 -1.0100 0.6800 0.0000 C 0 0 0 0 0 0 -0.9800 -0.3100 0.0000 C 0 0 0 0 0 0 -1.7800 -0.9200 0.0000 C 0 0 0 0 0 0 -2.7100 -0.5400 0.0000 C 0 0 0 0 0 0 -3.5200 -1.1600 0.0000 C 0 0 0 0 0 0 -4.4500 -0.7600 0.0000 C 0 0 0 0 0 0 -4.5900 0.2500 0.0000 C 0 0 0 0 0 0 -3.7900 0.8400 0.0000 C 0 0 0 0 0 0 -2.8500 0.4600 0.0000 C 0 0 0 0 0 0 -3.2900 -2.0100 0.0000 I 0 0 0 0 0 0 0.0100 -0.5900 0.0000 N 0 0 0 0 0 0 -1.8500 1.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 21 2 0 2 3 2 0 2 7 1 0 3 4 1 0 3 9 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 10 11 1 0 11 12 1 0 11 22 2 0 12 13 2 0 12 21 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 20 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (5108) ST003277 > (5108) C16H8Cl2INO2 > (5108) 444.054931640625 > (5108) > (5108) 64 > (5108) D > (5108) 10 > (5108) MyriaScreenII > (5108) http://myriascreen.com/ > (5108) C1(=N/C(=C\c2c(I)cccc2)C(O1)=O)c1c(cc(cc1)Cl)Cl > (5108) 2-(2,4-dichlorophenyl)-4-[(2-iodophenyl)methylene]-1,3-oxazolin-5-one > (5108) 3 > (5108) 4 > (5108) 2 > (5108) -5.33190393447876 > (5108) 5.96518707275391 > (5108) 2 > (5108) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -5.4600 0.0800 0.0000 C 0 0 0 0 0 0 -5.3100 -0.8900 0.0000 C 0 0 0 0 0 0 -4.3700 -1.2900 0.0000 C 0 0 0 0 0 0 -3.5800 -0.6800 0.0000 C 0 0 0 0 0 0 -2.6500 -1.0700 0.0000 C 0 0 0 0 0 0 -1.8700 -0.4800 0.0000 C 0 0 0 0 0 0 -0.9400 -0.8500 0.0000 C 0 0 0 0 0 0 -0.1400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.1800 0.7400 0.0000 C 0 0 0 0 0 0 -1.0300 1.2900 0.0000 O 0 0 0 0 0 0 0.7600 1.0800 0.0000 O 0 0 0 0 0 0 1.3800 0.3100 0.0000 C 0 0 0 0 0 0 2.3900 0.3100 0.0000 C 0 0 0 0 0 0 2.8800 1.1700 0.0000 C 0 0 0 0 0 0 3.8800 1.1700 0.0000 C 0 0 0 0 0 0 4.3800 0.3400 0.0000 C 0 0 0 0 0 0 3.8800 -0.5200 0.0000 C 0 0 0 0 0 0 2.8800 -0.5200 0.0000 C 0 0 0 0 0 0 5.4600 0.3500 0.0000 I 0 0 0 0 0 0 0.8100 -0.5200 0.0000 N 0 0 0 0 0 0 -2.0000 0.5200 0.0000 C 0 0 0 0 0 0 -2.9100 0.9000 0.0000 C 0 0 0 0 0 0 -3.7300 0.3100 0.0000 C 0 0 0 0 0 0 -4.6500 0.6900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 24 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 23 2 0 5 6 2 0 6 7 1 0 6 21 1 0 7 8 2 0 8 9 1 0 8 20 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 20 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 21 22 2 0 22 23 1 0 23 24 1 0 M END > (5109) ST003291 > (5109) C20H12INO2 > (5109) 425.225280761719 > (5109) > (5109) 64 > (5109) E > (5109) 10 > (5109) MyriaScreenII > (5109) http://myriascreen.com/ > (5109) c1cc2ccc(/C=C3 =C(OC3=O)c3ccc(cc3)I)cc2cc1 > (5109) 2-(4-iodophenyl)-4-(2-naphthylmethylene)-1,3-oxazolin-5-one > (5109) 3 > (5109) 3 > (5109) 1 > (5109) -5.58249044418335 > (5109) 6.29241704940796 > (5109) 2 > (5109) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 0.8300 0.7800 0.0000 C 0 0 0 0 0 0 0.8300 -0.2600 0.0000 C 0 0 0 0 0 0 -0.0200 -0.7300 0.0000 C 0 0 0 0 0 0 -0.8800 -0.2100 0.0000 C 0 0 0 0 0 0 -0.8800 0.7400 0.0000 C 0 0 0 0 0 0 -0.0200 1.2500 0.0000 C 0 0 0 0 0 0 -1.7700 1.2500 0.0000 O 0 0 0 0 0 0 -2.6700 0.7400 0.0000 C 0 0 0 0 0 0 -2.6300 -0.3100 0.0000 C 0 0 0 0 0 0 -3.4800 -0.8300 0.0000 C 0 0 0 0 0 0 -3.4800 -1.8200 0.0000 C 0 0 0 0 0 0 -2.6300 -2.3000 0.0000 C 0 0 0 0 0 0 -1.7700 -1.7700 0.0000 C 0 0 0 0 0 0 -1.7700 -0.7800 0.0000 C 0 0 0 0 0 0 -3.5300 1.2100 0.0000 O 0 0 0 0 0 0 1.7300 -0.7300 0.0000 N 0 0 0 0 0 0 2.5800 -0.2100 0.0000 C 0 0 0 0 0 0 2.5800 0.7400 0.0000 C 0 0 0 0 0 0 3.5300 0.0700 0.0000 C 0 0 0 0 0 0 3.3400 -0.8800 0.0000 C 0 0 0 0 0 0 1.7300 2.3000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 19 2 0 1 22 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 17 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 9 16 2 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 M END > (5110) ST003329 > (5110) C19H19NO2 > (5110) 293.365386962891 > (5110) > (5110) 64 > (5110) F > (5110) 10 > (5110) MyriaScreenII > (5110) http://myriascreen.com/ > (5110) C=1(c2c(ccc(OC(=O)c3ccccc3)c2)NC(C1)(C)C)C > (5110) 2,2,4-trimethyl-6-1,2-dihydroquinolyl benzoate > (5110) 3 > (5110) 4 > (5110) 2 > (5110) -5.07038164138794 > (5110) 5.7595043182373 > (5110) 2 > (5110) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 1 0 0 0 0 0999 V2000 -0.0100 0.0700 0.0000 C 0 0 0 0 0 0 -0.0100 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8800 -1.4300 0.0000 C 0 0 0 0 0 0 -1.7300 -0.9300 0.0000 C 0 0 0 0 0 0 -2.6300 -1.4100 0.0000 C 0 0 0 0 0 0 -2.6400 -2.4000 0.0000 C 0 0 0 0 0 0 -1.7800 -2.9300 0.0000 C 0 0 0 0 0 0 -0.9000 -2.4500 0.0000 C 0 0 0 0 0 0 0.8700 -1.4800 0.0000 O 0 0 0 0 0 0 1.7500 -0.9500 0.0000 C 0 0 0 0 0 0 1.7500 0.0700 0.0000 C 0 0 0 0 0 0 0.8700 0.5700 0.0000 C 0 0 1 0 0 0 0.0900 1.1200 0.0000 H 0 0 0 0 0 0 1.3400 1.3900 0.0000 C 0 0 0 0 0 0 1.3400 2.3400 0.0000 C 0 0 0 0 0 0 2.1800 2.9300 0.0000 C 0 0 0 0 0 0 3.0600 2.3900 0.0000 C 0 0 0 0 0 0 3.0600 1.3400 0.0000 C 0 0 0 0 0 0 2.2800 0.8300 0.0000 C 0 0 0 0 0 0 0.4300 2.7200 0.0000 Cl 0 0 0 0 0 0 2.7200 0.3700 0.0000 C 0 0 0 0 0 0 3.5300 0.6400 0.0000 N 0 0 0 0 0 0 2.6300 -1.4400 0.0000 N 0 0 0 0 0 0 -0.8900 0.6000 0.0000 C 0 0 0 0 0 0 -0.8600 1.6100 0.0000 O 0 0 0 0 0 0 -1.7400 2.1400 0.0000 C 0 0 0 0 0 0 -1.7200 3.1500 0.0000 C 0 0 0 0 0 0 -1.7400 0.1600 0.0000 O 0 0 0 0 0 0 1 2 2 0 12 1 1 0 1 24 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 10 11 2 0 10 23 1 0 12 11 1 0 11 21 1 0 12 13 1 6 12 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 21 22 3 0 24 25 1 0 24 28 2 0 25 26 1 0 26 27 1 0 M END > (5111) ST003355 > (5111) C21H17ClN2O3 > (5111) 380.830352783203 > (5111) > (5111) 64 > (5111) G > (5111) 10 > (5111) MyriaScreenII > (5111) http://myriascreen.com/ > (5111) C1(=C(OC(=C([C@@H]1(c1c(Cl)cccc1))C#N)N)c1ccccc1)C(=O)OCC > (5111) ethyl (4S)-6-amino-4-(2-chlorophenyl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate > (5111) 5 > (5111) 4 > (5111) 3 > (5111) -5.08215379714966 > (5111) 4.94279479980469 > (5111) 3 > (5111) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -3.0800 -0.2600 0.0000 C 0 0 0 0 0 0 -2.2300 0.2300 0.0000 C 0 0 0 0 0 0 -1.3600 -0.2600 0.0000 C 0 0 0 0 0 0 -1.3600 -1.2600 0.0000 C 0 0 0 0 0 0 -0.4800 -1.7900 0.0000 S 0 0 0 0 0 0 0.3900 -1.2600 0.0000 C 0 0 0 0 0 0 1.2500 -1.7500 0.0000 C 0 0 0 0 0 0 2.1200 -1.2600 0.0000 O 0 0 0 0 0 0 3.0400 -1.8300 0.0000 C 0 0 0 0 0 0 3.9100 -1.3600 0.0000 C 0 0 0 0 0 0 4.7600 -1.8800 0.0000 C 0 0 0 0 0 0 5.6500 -1.3900 0.0000 C 0 0 0 0 0 0 5.6800 -0.4100 0.0000 C 0 0 0 0 0 0 4.8200 0.1100 0.0000 C 0 0 0 0 0 0 3.9300 -0.3600 0.0000 C 0 0 0 0 0 0 1.2500 -2.7600 0.0000 O 0 0 0 0 0 0 -2.2300 -1.7500 0.0000 N 0 0 0 0 0 0 -3.0800 -1.2600 0.0000 C 0 0 0 0 0 0 -3.9400 -1.7500 0.0000 C 0 0 0 0 0 0 -4.8100 -1.2600 0.0000 C 0 0 0 0 0 0 -4.8100 -0.2600 0.0000 N 0 0 0 0 0 0 -3.9400 0.2300 0.0000 C 0 0 0 0 0 0 -5.6800 0.2300 0.0000 C 0 0 0 0 0 0 -0.4800 0.2300 0.0000 C 0 0 0 0 0 0 0.4100 0.7500 0.0000 N 0 0 0 0 0 0 -2.2300 1.2300 0.0000 C 0 0 0 0 0 0 -2.9900 1.8500 0.0000 C 0 0 0 0 0 0 -2.6400 2.7600 0.0000 C 0 0 0 0 0 0 -1.6700 2.7300 0.0000 C 0 0 0 0 0 0 -1.3900 1.7900 0.0000 S 0 0 0 0 0 0 1 2 2 0 1 18 1 0 1 22 1 0 2 3 1 0 2 26 1 0 3 4 2 0 3 24 1 0 4 5 1 0 4 17 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 24 25 3 0 26 27 2 0 26 30 1 0 27 28 1 0 28 29 2 0 29 30 1 0 M END > (5112) ST003372 > (5112) C23H21N3O2S2 > (5112) 435.570770263672 > (5112) > (5112) 64 > (5112) H > (5112) 10 > (5112) MyriaScreenII > (5112) http://myriascreen.com/ > (5112) c12c(c(C#N)c(nc1CCN(C2)C)SCC(=O)OCc1ccccc1)c1sccc1 > (5112) phenylmethyl 2-(3-cyano-6-methyl-4-(2-thienyl)-5,6,7,8-tetrahydropyridino[5,6- c]pyridin-2-ylthio)acetate > (5112) 5 > (5112) 4 > (5112) 6 > (5112) -5.4765567779541 > (5112) 4.79935646057129 > (5112) 2 > (5112) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -1.5500 -0.2100 0.0000 C 0 0 0 0 0 0 -0.6600 -0.7100 0.0000 C 0 0 0 0 0 0 -0.6600 -1.7200 0.0000 C 0 0 0 0 0 0 0.2200 -2.2200 0.0000 C 0 0 0 0 0 0 -1.5500 -2.2200 0.0000 O 0 0 0 0 0 0 -2.4100 -1.7200 0.0000 C 0 0 0 0 0 0 -2.4100 -0.7100 0.0000 C 0 0 0 0 0 0 -3.4000 -0.5300 0.0000 C 0 0 0 0 0 0 -4.5600 -0.2600 0.0000 N 0 0 0 0 0 0 -3.2600 -2.2700 0.0000 N 0 0 0 0 0 0 0.2200 -0.2100 0.0000 C 0 0 0 0 0 0 0.2600 0.8100 0.0000 O 0 0 0 0 0 0 1.1100 -0.7100 0.0000 O 0 0 0 0 0 0 1.9600 -0.2100 0.0000 C 0 0 0 0 0 0 2.8200 -0.7100 0.0000 C 0 0 0 0 0 0 2.8600 -1.7200 0.0000 C 0 0 0 0 0 0 3.7100 -2.2200 0.0000 C 0 0 0 0 0 0 4.5600 -1.7200 0.0000 C 0 0 0 0 0 0 4.5600 -0.7100 0.0000 C 0 0 0 0 0 0 3.7100 -0.2100 0.0000 C 0 0 0 0 0 0 -1.1500 0.6400 0.0000 C 0 0 0 0 0 0 -0.4600 0.8200 0.0000 O 0 0 0 0 0 0 -1.5500 1.3400 0.0000 N 0 0 0 0 0 0 -2.3400 1.3900 0.0000 C 0 0 0 0 0 0 -2.7600 0.5600 0.0000 C 0 0 0 0 0 0 -3.7800 0.4700 0.0000 C 0 0 0 0 0 0 -4.3400 1.3100 0.0000 C 0 0 0 0 0 0 -3.8700 2.2000 0.0000 C 0 0 0 0 0 0 -2.8800 2.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 21 1 0 1 25 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 3 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (5113) ST003381 > (5113) C22H17N3O4 > (5113) 387.394805908203 > (5113) > (5113) 64 > (5113) A > (5113) 11 > (5113) MyriaScreenII > (5113) http://myriascreen.com/ > (5113) C=1(C2(C(=C(OC1C)N)C#N)C(Nc1c2cccc1)=O)C(OCc1ccccc1)=O > (5113) phenylmethyl 6-amino-5-cyano-2-methyl-8-oxospiro[4H-pyran-4,3'-indoline]-3-car boxylate > (5113) 7 > (5113) 4 > (5113) 3 > (5113) -4.64443302154541 > (5113) 3.65977263450623 > (5113) 4 > (5113) 3 $$$$ 12131116032D http://www.chemnavigator.com 32 34 0 0 1 0 0 0 0 0999 V2000 -0.8200 0.6700 0.0000 C 0 0 2 0 0 0 -0.0500 1.3200 0.0000 C 0 0 2 0 0 0 -0.7700 2.0500 0.0000 H 0 0 0 0 0 0 -0.0500 2.3500 0.0000 C 0 0 0 0 0 0 0.8500 2.8700 0.0000 C 0 0 0 0 0 0 1.7500 2.3500 0.0000 C 0 0 0 0 0 0 1.7500 1.3200 0.0000 C 0 0 0 0 0 0 0.8500 0.8000 0.0000 N 0 0 0 0 0 0 0.6000 -0.2300 0.0000 C 0 0 2 0 0 0 1.2400 -0.1500 0.0000 H 0 0 0 0 0 0 -0.4200 -0.3100 0.0000 C 0 0 1 0 0 0 -0.0900 -0.8700 0.0000 H 0 0 0 0 0 0 -0.9300 -1.1900 0.0000 C 0 0 0 0 0 0 -1.9500 -1.1900 0.0000 C 0 0 0 0 0 0 -2.4800 -2.0900 0.0000 C 0 0 0 0 0 0 -1.9600 -2.9800 0.0000 C 0 0 0 0 0 0 -0.9400 -2.9800 0.0000 C 0 0 0 0 0 0 -0.4200 -2.0900 0.0000 C 0 0 0 0 0 0 -2.4500 -3.8400 0.0000 Cl 0 0 0 0 0 0 1.2400 -1.0200 0.0000 C 0 0 0 0 0 0 2.1800 -0.7800 0.0000 N 0 0 0 0 0 0 0.9400 -2.0800 0.0000 O 0 0 0 0 0 0 2.6400 2.8700 0.0000 C 0 0 0 0 0 0 2.5400 3.8400 0.0000 N 0 0 0 0 0 0 3.6300 2.4200 0.0000 O 0 0 0 0 0 0 -1.5900 1.3700 0.0000 C 0 0 0 0 0 0 -1.1100 2.0400 0.0000 O 0 0 0 0 0 0 -1.6600 2.7800 0.0000 C 0 0 0 0 0 0 -1.3200 3.4600 0.0000 C 0 0 0 0 0 0 -2.3000 1.3000 0.0000 O 0 0 0 0 0 0 -1.5600 0.0100 0.0000 C 0 0 0 0 0 0 -1.8200 -0.2200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 26 1 0 1 31 1 1 2 3 1 1 2 4 1 0 2 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 23 1 0 7 8 1 0 9 8 1 0 9 10 1 6 9 11 1 0 9 20 1 0 11 12 1 1 11 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 20 21 1 0 20 22 2 0 23 24 1 0 23 25 2 0 26 27 1 0 26 30 2 0 27 28 1 0 28 29 1 0 31 32 3 0 M END > (5114) ST003383 > (5114) C20H19ClN4O4 > (5114) 414.848114013672 > (5114) > (5114) 64 > (5114) B > (5114) 11 > (5114) MyriaScreenII > (5114) http://myriascreen.com/ > (5114) CCOC([C@@]1([C@H]2(N(C=C(C=C2)C(=O)N)[C@H]([C@@H]1c1ccc(cc1)Cl)C(=O)N))C#N)=O > (5114) ethyl (1S,8aS,2R,3R)-3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-1,2,3,8a-tetra hydroindolizinecarboxylate > (5114) 8 > (5114) 4 > (5114) 3 > (5114) -3.79658079147339 > (5114) 1.11507713794708 > (5114) 4 > (5114) 4 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 4.5800 0.5400 0.0000 C 0 0 0 0 0 0 4.4700 -0.4500 0.0000 C 0 0 0 0 0 0 4.3600 -1.4500 0.0000 C 0 0 0 0 0 0 5.4600 -0.5700 0.0000 C 0 0 0 0 0 0 3.4900 -0.3400 0.0000 C 0 0 0 0 0 0 3.1400 0.5900 0.0000 C 0 0 0 0 0 0 2.1200 0.7400 0.0000 C 0 0 0 0 0 0 1.4900 -0.0300 0.0000 C 0 0 0 0 0 0 0.4900 0.1100 0.0000 C 0 0 0 0 0 0 -0.0100 0.9700 0.0000 O 0 0 0 0 0 0 -0.9800 0.7500 0.0000 C 0 0 0 0 0 0 -1.0900 -0.1800 0.0000 C 0 0 0 0 0 0 -1.9600 -0.6700 0.0000 C 0 0 0 0 0 0 -2.8800 -0.2700 0.0000 C 0 0 0 0 0 0 -3.1900 0.6500 0.0000 C 0 0 0 0 0 0 -4.1900 0.6500 0.0000 C 0 0 0 0 0 0 -4.5000 -0.2700 0.0000 C 0 0 0 0 0 0 -5.4600 -0.6200 0.0000 I 0 0 0 0 0 0 -3.6700 -0.8500 0.0000 O 0 0 0 0 0 0 -0.2100 -0.6300 0.0000 N 0 0 0 0 0 0 -1.7400 1.4500 0.0000 O 0 0 0 0 0 0 1.8300 -0.9600 0.0000 C 0 0 0 0 0 0 2.8400 -1.1500 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 5 23 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 22 1 0 9 10 1 0 9 20 2 0 10 11 1 0 11 12 1 0 11 21 2 0 12 13 2 0 12 20 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 22 23 2 0 M END > (5115) ST003455 > (5115) C18H16INO3 > (5115) 421.234436035156 > (5115) > (5115) 64 > (5115) C > (5115) 11 > (5115) MyriaScreenII > (5115) http://myriascreen.com/ > (5115) CC(c1ccc(C2=N/C(C(=O)O2)=C\c2oc(I)cc2)cc1)(C)C > (5115) 2-[4-(tert-butyl)phenyl]-4-[(5-iodo(2-furyl))methylene]-1,3-oxazolin-5-one > (5115) 4 > (5115) 3 > (5115) 1 > (5115) -5.40400791168213 > (5115) 6.07489633560181 > (5115) 3 > (5115) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -4.6200 0.6300 0.0000 C 0 0 0 0 0 0 -3.8200 1.2200 0.0000 C 0 0 0 0 0 0 -2.9000 0.8500 0.0000 C 0 0 0 0 0 0 -2.7600 -0.1600 0.0000 C 0 0 0 0 0 0 -1.8400 -0.5400 0.0000 C 0 0 0 0 0 0 -1.0400 0.0800 0.0000 C 0 0 0 0 0 0 -1.0700 1.0600 0.0000 C 0 0 0 0 0 0 -1.9200 1.6100 0.0000 O 0 0 0 0 0 0 -0.1300 1.4100 0.0000 O 0 0 0 0 0 0 0.4900 0.6300 0.0000 C 0 0 0 0 0 0 1.5000 0.6300 0.0000 C 0 0 0 0 0 0 2.0000 -0.2000 0.0000 C 0 0 0 0 0 0 3.0000 -0.2000 0.0000 C 0 0 0 0 0 0 3.5000 0.6600 0.0000 C 0 0 0 0 0 0 3.0000 1.5000 0.0000 C 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 4.6200 0.6700 0.0000 Br 0 0 0 0 0 0 -0.0700 -0.2000 0.0000 N 0 0 0 0 0 0 -3.5600 -0.7700 0.0000 C 0 0 0 0 0 0 -4.4800 -0.3700 0.0000 C 0 0 0 0 0 0 -3.3500 -1.6100 0.0000 I 0 0 0 0 0 0 1 2 1 0 1 20 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 2 0 6 7 1 0 6 18 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 18 2 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 19 20 1 0 19 21 1 0 M END > (5116) ST003488 > (5116) C16H9BrINO2 > (5116) 454.061462402344 > (5116) > (5116) 64 > (5116) D > (5116) 11 > (5116) MyriaScreenII > (5116) http://myriascreen.com/ > (5116) c1ccc(/C=C2 =C(OC2=O)c2ccc(cc2)Br)c(I)c1 > (5116) 2-(4-bromophenyl)-4-[(2-iodophenyl)methylene]-1,3-oxazolin-5-one > (5116) 3 > (5116) 4 > (5116) 1 > (5116) -5.19502067565918 > (5116) 5.69994306564331 > (5116) 2 > (5116) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -1.2000 -0.6500 0.0000 C 0 0 0 0 0 0 -0.6200 -1.4600 0.0000 C 0 0 0 0 0 0 0.3800 -1.5100 0.0000 N 0 0 0 0 0 0 0.8600 -2.3700 0.0000 C 0 0 0 0 0 0 1.8700 -2.4200 0.0000 C 0 0 0 0 0 0 2.3900 -1.5600 0.0000 C 0 0 0 0 0 0 3.4000 -1.5800 0.0000 C 0 0 0 0 0 0 3.8800 -2.4700 0.0000 C 0 0 0 0 0 0 3.3500 -3.3300 0.0000 C 0 0 0 0 0 0 2.3500 -3.2800 0.0000 C 0 0 0 0 0 0 1.9000 -0.6400 0.0000 Cl 0 0 0 0 0 0 0.3400 -3.2300 0.0000 O 0 0 0 0 0 0 -1.2000 -2.2500 0.0000 S 0 0 0 0 0 0 -2.1300 -1.9400 0.0000 C 0 0 0 0 0 0 -2.1300 -0.9400 0.0000 C 0 0 0 0 0 0 -2.9900 -0.4400 0.0000 C 0 0 0 0 0 0 -3.8800 -0.9400 0.0000 C 0 0 0 0 0 0 -3.8800 -1.9400 0.0000 C 0 0 0 0 0 0 -2.9900 -2.4500 0.0000 C 0 0 0 0 0 0 -0.8600 0.3400 0.0000 C 0 0 0 0 0 0 -1.5300 1.0700 0.0000 O 0 0 0 0 0 0 0.1200 0.5200 0.0000 N 0 0 0 0 0 0 0.4000 1.4600 0.0000 C 0 0 0 0 0 0 -0.2100 2.2200 0.0000 C 0 0 0 0 0 0 0.1200 3.1500 0.0000 C 0 0 0 0 0 0 1.1000 3.3300 0.0000 C 0 0 0 0 0 0 1.7200 2.5800 0.0000 C 0 0 0 0 0 0 1.3900 1.6500 0.0000 C 0 0 0 0 0 0 -1.2000 2.0300 0.0000 O 0 0 0 0 0 0 -1.8900 2.7700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 20 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 5 10 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 24 29 1 0 25 26 2 0 26 27 1 0 27 28 2 0 29 30 1 0 M END > (5117) ST003591 > (5117) C23H21ClN2O3S > (5117) 440.950134277344 > (5117) > (5117) 64 > (5117) E > (5117) 11 > (5117) MyriaScreenII > (5117) http://myriascreen.com/ > (5117) c1(c(sc2c1CCCC2)NC(c1c(Cl)cccc1)=O)C(Nc1c(OC)cccc1)=O > (5117) {2-[(2-chlorophenyl)carbonylamino](4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)}-N -(2-methoxyphenyl)carboxamide > (5117) 5 > (5117) 4 > (5117) 3 > (5117) -5.54999780654907 > (5117) 5.80924081802368 > (5117) 3 > (5117) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 1.3300 -0.9000 0.0000 C 0 0 0 0 0 0 1.8400 -1.7700 0.0000 N 0 0 0 0 0 0 2.8100 -1.5600 0.0000 N 0 0 0 0 0 0 2.9200 -0.5600 0.0000 C 0 0 0 0 0 0 3.8000 -0.0700 0.0000 C 0 0 0 0 0 0 4.6700 -0.5700 0.0000 C 0 0 0 0 0 0 2.0000 -0.1700 0.0000 S 0 0 0 0 0 0 0.3400 -0.9000 0.0000 N 0 0 0 0 0 0 -0.1500 -0.0300 0.0000 C 0 0 0 0 0 0 -1.1500 -0.0200 0.0000 C 0 0 0 0 0 0 -1.6800 -0.8900 0.0000 C 0 0 0 0 0 0 -2.6600 -0.8800 0.0000 C 0 0 0 0 0 0 -1.6600 0.8700 0.0000 O 0 0 0 0 0 0 -2.6600 0.8700 0.0000 C 0 0 0 0 0 0 -3.1600 1.7400 0.0000 C 0 0 0 0 0 0 -4.1600 1.7500 0.0000 C 0 0 0 0 0 0 -4.6700 0.8800 0.0000 C 0 0 0 0 0 0 -4.1600 0.0200 0.0000 C 0 0 0 0 0 0 -3.1600 0.0200 0.0000 C 0 0 0 0 0 0 0.3400 0.8200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 8 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 1 0 8 9 1 0 9 10 1 0 9 20 2 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (5118) ST003679 > (5118) C14H17N3O2S > (5118) 291.373992919922 > (5118) > (5118) 64 > (5118) F > (5118) 11 > (5118) MyriaScreenII > (5118) http://myriascreen.com/ > (5118) c1(sc(CC)nn1)NC(C(Oc1ccccc1)CC)=O > (5118) N-(5-ethyl(1,3,4-thiadiazol-2-yl))-2-phenoxybutanamide > (5118) 5 > (5118) 4 > (5118) 4 > (5118) -4.15614414215088 > (5118) 3.0805401802063 > (5118) 2 > (5118) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.5900 2.7900 0.0000 C 0 0 0 0 0 0 -1.6900 2.3600 0.0000 C 0 0 0 0 0 0 -1.6100 1.3600 0.0000 C 0 0 0 0 0 0 -2.4400 0.7900 0.0000 N 0 0 0 0 0 0 -2.3600 -0.2100 0.0000 C 0 0 0 0 0 0 -1.8500 -1.0700 0.0000 C 0 0 0 0 0 0 -0.8600 -1.0600 0.0000 C 0 0 0 0 0 0 -0.3400 -1.9000 0.0000 C 0 0 0 0 0 0 -0.8300 -2.7800 0.0000 C 0 0 0 0 0 0 -1.8300 -2.7900 0.0000 C 0 0 0 0 0 0 -2.3400 -1.9400 0.0000 C 0 0 0 0 0 0 -0.3700 -0.1800 0.0000 S 0 0 0 0 0 0 -0.6300 0.7900 0.0000 O 0 0 0 0 0 0 -1.3600 -0.1900 0.0000 O 0 0 0 0 0 0 0.6200 -0.1600 0.0000 N 0 0 0 0 0 0 1.1200 0.7200 0.0000 C 0 0 0 0 0 0 2.1300 0.7400 0.0000 C 0 0 0 0 0 0 2.6400 -0.1300 0.0000 C 0 0 0 0 0 0 2.1500 -1.0000 0.0000 C 0 0 0 0 0 0 1.1500 -1.0200 0.0000 C 0 0 0 0 0 0 3.6400 -0.1100 0.0000 N 0 0 0 0 0 0 4.1300 0.7700 0.0000 O 0 0 0 0 0 0 4.1500 -0.9700 0.0000 O 0 0 0 0 0 0 -3.1800 -0.7600 0.0000 O 0 0 0 0 0 0 -3.3500 1.2300 0.0000 C 0 0 0 0 0 0 -3.4200 2.2300 0.0000 C 0 0 0 0 0 0 -4.1500 0.6700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 26 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 24 2 0 6 7 1 0 6 11 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 22 2 0 21 23 1 0 25 26 1 0 25 27 1 0 M CHG 2 21 1 23 -1 M END > (5119) ST003769 > (5119) C18H25N3O5S > (5119) 395.479705810547 > (5119) > (5119) 64 > (5119) G > (5119) 11 > (5119) MyriaScreenII > (5119) http://myriascreen.com/ > (5119) C1CCN(C(c2c(S(N3CCC([N+]([O-])=O)CC3)(=O)=O)cccc2)=O)C(C)C1 > (5119) 2-methylpiperidyl 2-[(4-nitropiperidyl)sulfonyl]phenyl ketone > (5119) 8 > (5119) 4 > (5119) 2 > (5119) -4.68818426132202 > (5119) 3.03954410552979 > (5119) 5 > (5119) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -5.0000 1.3600 0.0000 C 0 0 0 0 0 0 -4.4900 2.2200 0.0000 C 0 0 0 0 0 0 -3.4900 2.2200 0.0000 C 0 0 0 0 0 0 -2.9900 1.3300 0.0000 C 0 0 0 0 0 0 -3.5100 0.4700 0.0000 C 0 0 0 0 0 0 -4.5100 0.4800 0.0000 C 0 0 0 0 0 0 -5.0300 -0.3800 0.0000 Br 0 0 0 0 0 0 -2.0200 1.0700 0.0000 N 0 0 0 0 0 0 -1.0500 1.3300 0.0000 C 0 0 0 0 0 0 -0.7400 2.2600 0.0000 S 0 0 0 0 0 0 0.2500 2.2600 0.0000 C 0 0 0 0 0 0 0.5700 1.3300 0.0000 C 0 0 0 0 0 0 1.5300 1.0700 0.0000 C 0 0 0 0 0 0 2.0300 1.9400 0.0000 C 0 0 0 0 0 0 3.0200 1.9400 0.0000 C 0 0 0 0 0 0 3.5300 1.0800 0.0000 C 0 0 0 0 0 0 3.0400 0.2100 0.0000 C 0 0 0 0 0 0 2.0300 0.2100 0.0000 C 0 0 0 0 0 0 4.5400 1.0800 0.0000 N 0 0 0 0 0 0 5.0300 1.9500 0.0000 O 0 0 0 0 0 0 5.0300 0.2100 0.0000 O 0 0 0 0 0 0 -0.2300 0.7400 0.0000 N 0 0 0 0 0 0 -0.2300 -0.2600 0.0000 C 0 0 0 0 0 0 -1.1000 -0.7600 0.0000 C 0 0 0 0 0 0 -1.1000 -1.7600 0.0000 C 0 0 0 0 0 0 -0.2300 -2.2600 0.0000 C 0 0 0 0 0 0 0.6300 -1.7600 0.0000 C 0 0 0 0 0 0 0.6300 -0.7600 0.0000 C 0 0 0 0 0 0 -1.9700 -2.2600 0.0000 Br 0 0 0 0 0 0 3.7000 -1.9000 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 22 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 22 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 2 0 19 21 1 0 22 23 1 0 23 24 1 0 23 28 2 0 24 25 2 0 25 26 1 0 25 29 1 0 26 27 2 0 27 28 1 0 M CHG 4 19 1 21 -1 22 1 30 -1 M END > (5120) ST003888 > (5120) C21H14Br3N3O2S > (5120) 612.13916015625 > (5120) > (5120) 64 > (5120) H > (5120) 11 > (5120) MyriaScreenII > (5120) http://myriascreen.com/ > (5120) c1ccc(Nc2[n+](c(cs2)c2ccc([N+]([O-])=O)cc2)c2cc(Br)ccc2)cc1Br.[Br-] > (5120) (3-bromophenyl)[3-(3-bromophenyl)-4-(4-nitrophenyl)(1,3-thiazol-2-yl)]amine, b romide > (5120) 5 > (5120) 2 > (5120) 0 > (5120) -5.90593338012695 > (5120) 8.04768943786621 > (5120) 2 > (5120) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -3.3900 0.9800 0.0000 C 0 0 0 0 0 0 -3.3900 0.0000 0.0000 C 0 0 0 0 0 0 -2.5400 -0.4900 0.0000 N 0 0 0 0 0 0 -1.6900 0.0000 0.0000 C 0 0 0 0 0 0 -1.6900 0.9800 0.0000 C 0 0 0 0 0 0 -2.5400 1.4700 0.0000 C 0 0 0 0 0 0 -2.5400 2.4400 0.0000 O 0 0 0 0 0 0 -0.8500 1.4700 0.0000 C 0 0 0 0 0 0 0.0000 0.9800 0.0000 N 0 0 0 0 0 0 0.8500 1.4700 0.0000 C 0 0 0 0 0 0 1.6900 0.9800 0.0000 S 0 0 0 0 0 0 2.5400 1.4700 0.0000 C 0 0 0 0 0 0 2.5400 2.4400 0.0000 C 0 0 0 0 0 0 0.8500 2.4400 0.0000 N 0 0 0 0 0 0 3.3900 2.9300 0.0000 C 0 0 0 0 0 0 4.2300 2.4400 0.0000 C 0 0 0 0 0 0 4.2300 1.4700 0.0000 C 0 0 0 0 0 0 3.3900 0.9800 0.0000 C 0 0 0 0 0 0 5.0800 0.9800 0.0000 F 0 0 0 0 0 0 -0.8500 2.4400 0.0000 O 0 0 0 0 0 0 -0.8500 -0.4900 0.0000 O 0 0 0 0 0 0 -2.5400 -1.4700 0.0000 C 0 0 0 0 0 0 -1.6900 -1.9600 0.0000 C 0 0 0 0 0 0 -0.8500 -1.4700 0.0000 C 0 0 0 0 0 0 -1.6900 -2.9300 0.0000 C 0 0 0 0 0 0 -4.2300 -0.4900 0.0000 C 0 0 0 0 0 0 -5.0800 0.0000 0.0000 C 0 0 0 0 0 0 -5.0800 0.9800 0.0000 C 0 0 0 0 0 0 -4.2300 1.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 29 1 0 2 3 1 0 2 26 1 0 3 4 1 0 3 22 1 0 4 5 1 0 4 21 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 22 23 1 0 23 24 1 0 23 25 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (5121) L117226 > (5121) C21H18FN3O3S > (5121) 411.456756591797 > (5121) > (5121) 65 > (5121) A > (5121) 2 > (5121) MyriaScreenII > (5121) http://myriascreen.com/ > (5121) c12c(n(c(c(c1O)C(Nc1sc3c(ccc(c3)F)n1)=O)=O)CC(C)C)cccc2 > (5121) N-(6-fluorobenzothiazol-2-yl)[4-hydroxy-1-(2-methylpropyl)-2-oxo(3-hydroquinol yl)]carboxamide > (5121) 6 > (5121) 4 > (5121) 4 > (5121) -5.23782444000244 > (5121) 4.89201211929321 > (5121) 3 > (5121) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -3.3900 0.4900 0.0000 C 0 0 0 0 0 0 -3.3900 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 -0.9800 0.0000 N 0 0 0 0 0 0 -1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 0.9800 0.0000 C 0 0 0 0 0 0 -2.5400 1.9600 0.0000 O 0 0 0 0 0 0 -0.8500 0.9800 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 N 0 0 0 0 0 0 0.8500 0.9800 0.0000 C 0 0 0 0 0 0 1.6900 0.4900 0.0000 S 0 0 0 0 0 0 2.5400 0.9800 0.0000 C 0 0 0 0 0 0 2.5400 1.9600 0.0000 C 0 0 0 0 0 0 0.8500 1.9600 0.0000 N 0 0 0 0 0 0 3.3900 2.4500 0.0000 C 0 0 0 0 0 0 4.2400 1.9600 0.0000 C 0 0 0 0 0 0 4.2400 0.9800 0.0000 C 0 0 0 0 0 0 3.3900 0.4900 0.0000 C 0 0 0 0 0 0 5.0800 0.4900 0.0000 F 0 0 0 0 0 0 -0.8500 1.9600 0.0000 O 0 0 0 0 0 0 -0.8500 -0.9800 0.0000 O 0 0 0 0 0 0 -2.5400 -1.9600 0.0000 C 0 0 0 0 0 0 -1.6900 -2.4500 0.0000 C 0 0 0 0 0 0 -0.8500 -1.9600 0.0000 C 0 0 0 0 0 0 0.0000 -2.4500 0.0000 C 0 0 0 0 0 0 0.8500 -1.9600 0.0000 C 0 0 0 0 0 0 -4.2400 -0.9800 0.0000 C 0 0 0 0 0 0 -5.0800 -0.4900 0.0000 C 0 0 0 0 0 0 -5.0800 0.4900 0.0000 C 0 0 0 0 0 0 -4.2400 0.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 30 1 0 2 3 1 0 2 27 1 0 3 4 1 0 3 22 1 0 4 5 1 0 4 21 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (5122) L117234 > (5122) C22H20FN3O3S > (5122) 425.483612060547 > (5122) > (5122) 65 > (5122) B > (5122) 2 > (5122) MyriaScreenII > (5122) http://myriascreen.com/ > (5122) c12c(n(c(c(c1O)C(Nc1sc3c(ccc(c3)F)n1)=O)=O)CCCCC)cccc2 > (5122) N-(6-fluorobenzothiazol-2-yl)(4-hydroxy-2-oxo-1-pentyl(3-hydroquinolyl))carbox amide > (5122) 6 > (5122) 4 > (5122) 6 > (5122) -5.46891498565674 > (5122) 5.38917827606201 > (5122) 3 > (5122) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -3.3900 0.7300 0.0000 C 0 0 0 0 0 0 -3.3900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5400 -0.7300 0.0000 N 0 0 0 0 0 0 -1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 0.7300 0.0000 C 0 0 0 0 0 0 -2.5400 1.2200 0.0000 C 0 0 0 0 0 0 -2.5400 2.2000 0.0000 O 0 0 0 0 0 0 -0.8500 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 0.7300 0.0000 N 0 0 0 0 0 0 0.8500 1.2200 0.0000 C 0 0 0 0 0 0 1.6900 0.7300 0.0000 S 0 0 0 0 0 0 2.5400 1.2200 0.0000 C 0 0 0 0 0 0 2.5400 2.2000 0.0000 C 0 0 0 0 0 0 0.8500 2.2000 0.0000 N 0 0 0 0 0 0 3.3900 2.6900 0.0000 C 0 0 0 0 0 0 4.2400 2.2000 0.0000 C 0 0 0 0 0 0 4.2400 1.2200 0.0000 C 0 0 0 0 0 0 3.3900 0.7300 0.0000 C 0 0 0 0 0 0 5.0800 0.7300 0.0000 F 0 0 0 0 0 0 -0.8500 2.2000 0.0000 O 0 0 0 0 0 0 -0.8500 -0.7300 0.0000 O 0 0 0 0 0 0 -2.5400 -1.7100 0.0000 C 0 0 0 0 0 0 -1.6900 -2.2000 0.0000 C 0 0 0 0 0 0 -0.8500 -1.7100 0.0000 C 0 0 0 0 0 0 0.0000 -2.2000 0.0000 C 0 0 0 0 0 0 -0.8500 -2.6900 0.0000 C 0 0 0 0 0 0 -4.2400 -0.7300 0.0000 C 0 0 0 0 0 0 -5.0800 -0.2400 0.0000 C 0 0 0 0 0 0 -5.0800 0.7300 0.0000 C 0 0 0 0 0 0 -4.2400 1.2200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 30 1 0 2 3 1 0 2 27 1 0 3 4 1 0 3 22 1 0 4 5 1 0 4 21 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (5123) L117242 > (5123) C22H20FN3O3S > (5123) 425.483612060547 > (5123) > (5123) 65 > (5123) C > (5123) 2 > (5123) MyriaScreenII > (5123) http://myriascreen.com/ > (5123) c12c(n(c(c(c1O)C(Nc1sc3c(ccc(c3)F)n1)=O)=O)CCC(C)C)cccc2 > (5123) N-(6-fluorobenzothiazol-2-yl)[4-hydroxy-1-(3-methylbutyl)-2-oxo(3-hydroquinoly l)]carboxamide > (5123) 6 > (5123) 4 > (5123) 5 > (5123) -5.46889591217041 > (5123) 5.38915920257568 > (5123) 3 > (5123) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 N 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 O 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 2.1600 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 O 0 0 0 0 0 0 0.4300 -1.7500 0.0000 O 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (5124) L117293 > (5124) C18H16N2O3 > (5124) 308.336730957031 > (5124) > (5124) 65 > (5124) D > (5124) 2 > (5124) MyriaScreenII > (5124) http://myriascreen.com/ > (5124) c12c([nH]c(c(c1O)C(Nc1c(cccc1C)C)=O)=O)cccc2 > (5124) N-(2,6-dimethylphenyl)(4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide > (5124) 5 > (5124) 4 > (5124) 2 > (5124) -4.3682746887207 > (5124) 3.98613238334656 > (5124) 3 > (5124) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 N 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 O 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 2.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 2.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 O 0 0 0 0 0 0 0.4300 -1.2500 0.0000 O 0 0 0 0 0 0 -1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (5125) L117307 > (5125) C19H18N2O3 > (5125) 322.363586425781 > (5125) > (5125) 65 > (5125) E > (5125) 2 > (5125) MyriaScreenII > (5125) http://myriascreen.com/ > (5125) c12c(n(c(c(c1O)C(Nc1c(cccc1C)C)=O)=O)C)cccc2 > (5125) N-(2,6-dimethylphenyl)(4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))carboxamide > (5125) 5 > (5125) 4 > (5125) 2 > (5125) -4.71199607849121 > (5125) 4.44103288650513 > (5125) 3 > (5125) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 2.1600 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 20 21 1 0 21 22 1 0 22 23 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (5126) L117331 > (5126) C22H24N2O3 > (5126) 364.444244384766 > (5126) > (5126) 65 > (5126) F > (5126) 2 > (5126) MyriaScreenII > (5126) http://myriascreen.com/ > (5126) c12c(n(c(c(c1O)C(Nc1c(cccc1C)C)=O)=O)CCCC)cccc2 > (5126) N-(2,6-dimethylphenyl)(1-butyl-4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide > (5126) 5 > (5126) 4 > (5126) 5 > (5126) -5.40458202362061 > (5126) 5.93184757232666 > (5126) 3 > (5126) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 2.1600 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (5127) L117366 > (5127) C23H26N2O3 > (5127) 378.471130371094 > (5127) > (5127) 65 > (5127) G > (5127) 2 > (5127) MyriaScreenII > (5127) http://myriascreen.com/ > (5127) c12c(n(c(c(c1O)C(Nc1c(cccc1C)C)=O)=O)CCCCC)cccc2 > (5127) N-(2,6-dimethylphenyl)(4-hydroxy-2-oxo-1-pentyl(3-hydroquinolyl))carboxamide > (5127) 5 > (5127) 3 > (5127) 6 > (5127) -5.63560438156128 > (5127) 6.42894554138184 > (5127) 3 > (5127) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 22 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 N 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 2.0000 0.0000 O 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 N 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 2.1600 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 N 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 4.7600 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 O 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 1.0000 0.0000 C 0 0 0 0 0 0 1.5400 -0.6200 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 16 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 15 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (5128) L117412 > (5128) C15H20ClN3O3 > (5128) 325.794921875 > (5128) > (5128) 65 > (5128) H > (5128) 2 > (5128) MyriaScreenII > (5128) http://myriascreen.com/ > (5128) c12c(n(c(c(c1O)C(NCCNCC)=O)=O)C)cccc2.Cl > (5128) N-[2-(ethylamino)ethyl](4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))carboxamide, chloride > (5128) 6 > (5128) 4 > (5128) 6 > (5128) -4.00031328201294 > (5128) 2.40365219116211 > (5128) 3 > (5128) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -3.3800 0.4900 0.0000 C 0 0 0 0 0 0 -3.3800 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 -0.9800 0.0000 N 0 0 0 0 0 0 -1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 0.9800 0.0000 C 0 0 0 0 0 0 -2.5400 1.9500 0.0000 O 0 0 0 0 0 0 -0.8500 0.9800 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 N 0 0 0 0 0 0 0.8500 0.9800 0.0000 C 0 0 0 0 0 0 1.6900 0.4900 0.0000 S 0 0 0 0 0 0 2.5400 0.9800 0.0000 C 0 0 0 0 0 0 2.5400 1.9500 0.0000 C 0 0 0 0 0 0 0.8500 1.9500 0.0000 N 0 0 0 0 0 0 3.3800 2.4400 0.0000 C 0 0 0 0 0 0 4.2300 1.9500 0.0000 C 0 0 0 0 0 0 4.2300 0.9800 0.0000 C 0 0 0 0 0 0 3.3800 0.4900 0.0000 C 0 0 0 0 0 0 5.0800 0.4900 0.0000 Cl 0 0 0 0 0 0 -0.8500 1.9500 0.0000 O 0 0 0 0 0 0 -0.8500 -0.9800 0.0000 O 0 0 0 0 0 0 -2.5400 -1.9500 0.0000 C 0 0 0 0 0 0 -1.6900 -2.4400 0.0000 C 0 0 0 0 0 0 -0.8500 -1.9500 0.0000 C 0 0 0 0 0 0 -4.2300 -0.9800 0.0000 C 0 0 0 0 0 0 -5.0800 -0.4900 0.0000 C 0 0 0 0 0 0 -5.0800 0.4900 0.0000 C 0 0 0 0 0 0 -4.2300 0.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 22 1 0 4 5 1 0 4 21 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 22 23 1 0 23 24 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (5129) L117439 > (5129) C20H16ClN3O3S > (5129) 413.884155273438 > (5129) > (5129) 65 > (5129) A > (5129) 3 > (5129) MyriaScreenII > (5129) http://myriascreen.com/ > (5129) c12c(n(c(c(c1O)C(Nc1sc3c(ccc(c3)Cl)n1)=O)=O)CCC)cccc2 > (5129) N-(6-chlorobenzothiazol-2-yl)(4-hydroxy-2-oxo-1-propyl(3-hydroquinolyl))carbox amide > (5129) 6 > (5129) 4 > (5129) 4 > (5129) -5.2413272857666 > (5129) 4.94954204559326 > (5129) 3 > (5129) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -3.3900 0.7300 0.0000 C 0 0 0 0 0 0 -3.3900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5400 -0.7300 0.0000 N 0 0 0 0 0 0 -1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 0.7300 0.0000 C 0 0 0 0 0 0 -2.5400 1.2200 0.0000 C 0 0 0 0 0 0 -2.5400 2.2000 0.0000 O 0 0 0 0 0 0 -0.8500 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 0.7300 0.0000 N 0 0 0 0 0 0 0.8500 1.2200 0.0000 C 0 0 0 0 0 0 1.6900 0.7300 0.0000 S 0 0 0 0 0 0 2.5400 1.2200 0.0000 C 0 0 0 0 0 0 2.5400 2.2000 0.0000 C 0 0 0 0 0 0 0.8500 2.2000 0.0000 N 0 0 0 0 0 0 3.3900 2.6900 0.0000 C 0 0 0 0 0 0 4.2400 2.2000 0.0000 C 0 0 0 0 0 0 4.2400 1.2200 0.0000 C 0 0 0 0 0 0 3.3900 0.7300 0.0000 C 0 0 0 0 0 0 5.0800 0.7300 0.0000 Cl 0 0 0 0 0 0 -0.8500 2.2000 0.0000 O 0 0 0 0 0 0 -0.8500 -0.7300 0.0000 O 0 0 0 0 0 0 -2.5400 -1.7100 0.0000 C 0 0 0 0 0 0 -1.6900 -2.2000 0.0000 C 0 0 0 0 0 0 -0.8500 -1.7100 0.0000 C 0 0 0 0 0 0 0.0000 -2.2000 0.0000 C 0 0 0 0 0 0 -0.8500 -2.6900 0.0000 C 0 0 0 0 0 0 -4.2400 -0.7300 0.0000 C 0 0 0 0 0 0 -5.0800 -0.2400 0.0000 C 0 0 0 0 0 0 -5.0800 0.7300 0.0000 C 0 0 0 0 0 0 -4.2400 1.2200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 30 1 0 2 3 1 0 2 27 1 0 3 4 1 0 3 22 1 0 4 5 1 0 4 21 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (5130) L117455 > (5130) C22H20ClN3O3S > (5130) 441.937927246094 > (5130) > (5130) 65 > (5130) B > (5130) 3 > (5130) MyriaScreenII > (5130) http://myriascreen.com/ > (5130) c12c(n(c(c(c1O)C(Nc1sc3c(ccc(c3)Cl)n1)=O)=O)CCC(C)C)cccc2 > (5130) N-(6-chlorobenzothiazol-2-yl)[4-hydroxy-1-(3-methylbutyl)-2-oxo(3-hydroquinoly l)]carboxamide > (5130) 6 > (5130) 4 > (5130) 5 > (5130) -5.70333194732666 > (5130) 5.94369792938232 > (5130) 3 > (5130) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -3.3800 0.4900 0.0000 C 0 0 0 0 0 0 -3.3800 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 -0.9800 0.0000 N 0 0 0 0 0 0 -1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 0.9800 0.0000 C 0 0 0 0 0 0 -2.5400 1.9500 0.0000 O 0 0 0 0 0 0 -0.8500 0.9800 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 N 0 0 0 0 0 0 0.8500 0.9800 0.0000 C 0 0 0 0 0 0 1.6900 0.4900 0.0000 S 0 0 0 0 0 0 2.5400 0.9800 0.0000 C 0 0 0 0 0 0 2.5400 1.9500 0.0000 C 0 0 0 0 0 0 0.8500 1.9500 0.0000 N 0 0 0 0 0 0 3.3800 2.4400 0.0000 C 0 0 0 0 0 0 4.2300 1.9500 0.0000 C 0 0 0 0 0 0 4.2300 0.9800 0.0000 C 0 0 0 0 0 0 3.3800 0.4900 0.0000 C 0 0 0 0 0 0 5.0800 0.4900 0.0000 F 0 0 0 0 0 0 -0.8500 1.9500 0.0000 O 0 0 0 0 0 0 -0.8500 -0.9800 0.0000 O 0 0 0 0 0 0 -2.5400 -1.9500 0.0000 C 0 0 0 0 0 0 -1.6900 -2.4400 0.0000 C 0 0 0 0 0 0 -0.8500 -1.9500 0.0000 C 0 0 0 0 0 0 -4.2300 -0.9800 0.0000 C 0 0 0 0 0 0 -5.0800 -0.4900 0.0000 C 0 0 0 0 0 0 -5.0800 0.4900 0.0000 C 0 0 0 0 0 0 -4.2300 0.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 22 1 0 4 5 1 0 4 21 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 22 23 1 0 23 24 2 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (5131) L117536 > (5131) C20H14FN3O3S > (5131) 395.413970947266 > (5131) > (5131) 65 > (5131) C > (5131) 3 > (5131) MyriaScreenII > (5131) http://myriascreen.com/ > (5131) c12c(n(c(c(c1O)C(Nc1sc3c(ccc(c3)F)n1)=O)=O)CC=C)cccc2 > (5131) N-(6-fluorobenzothiazol-2-yl)(4-hydroxy-2-oxo-1-prop-2-enyl(3-hydroquinolyl))c arboxamide > (5131) 6 > (5131) 4 > (5131) 4 > (5131) -4.93721151351929 > (5131) 4.20092487335205 > (5131) 3 > (5131) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -5.3800 1.4300 0.0000 O 0 0 0 0 0 0 -5.3800 0.4800 0.0000 C 0 0 0 0 0 0 -4.5500 0.0000 0.0000 O 0 0 0 0 0 0 -3.7200 0.4800 0.0000 C 0 0 0 0 0 0 -3.7200 1.4300 0.0000 C 0 0 0 0 0 0 -2.8900 1.9100 0.0000 C 0 0 0 0 0 0 -2.0700 1.4300 0.0000 C 0 0 0 0 0 0 -2.0700 0.4800 0.0000 C 0 0 0 0 0 0 -2.8900 0.0000 0.0000 C 0 0 0 0 0 0 -1.2400 0.0000 0.0000 C 0 0 0 0 0 0 -0.4100 0.4800 0.0000 C 0 0 0 0 0 0 0.4100 0.0000 0.0000 C 0 0 0 0 0 0 1.2400 0.4800 0.0000 S 0 0 0 0 0 0 2.0700 0.0000 0.0000 C 0 0 0 0 0 0 2.0700 -0.9500 0.0000 C 0 0 0 0 0 0 0.4100 -0.9500 0.0000 N 0 0 0 0 0 0 2.8900 -1.4300 0.0000 C 0 0 0 0 0 0 3.7200 -0.9500 0.0000 C 0 0 0 0 0 0 4.5500 -1.4300 0.0000 C 0 0 0 0 0 0 4.5500 -2.3900 0.0000 C 0 0 0 0 0 0 3.7200 -2.8600 0.0000 C 0 0 0 0 0 0 2.8900 -2.3900 0.0000 C 0 0 0 0 0 0 5.3800 -2.8600 0.0000 Br 0 0 0 0 0 0 -0.4100 1.4300 0.0000 C 0 0 0 0 0 0 0.4100 1.9100 0.0000 N 0 0 0 0 0 0 -1.2400 1.9100 0.0000 N 0 0 0 0 0 0 -2.0700 2.3900 0.0000 O 0 0 0 0 0 0 -1.2400 2.8600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 26 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 24 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 24 25 3 0 26 27 1 0 26 28 2 0 M CHG 2 26 1 27 -1 M END > (5132) L118095 > (5132) C19H10BrN3O4S > (5132) 456.276214599609 > (5132) > (5132) 65 > (5132) D > (5132) 3 > (5132) MyriaScreenII > (5132) http://myriascreen.com/ > (5132) O1COc2c1cc(c(c2)/C=C(\c1scc(n1)c1ccc(cc1)Br)C#N)[N+]([O-])=O > (5132) (2E)-2-[4-(4-bromophenyl)(1,3-thiazol-2-yl)]-3-(6-nitro(2H-benzo[3,4-d]1,3-dio xolen-5-yl))prop-2-enenitrile > (5132) 7 > (5132) 4 > (5132) 2 > (5132) -4.97306108474731 > (5132) 4.23563766479492 > (5132) 4 > (5132) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 N 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 3.4600 1.0000 0.0000 Cl 0 0 0 0 0 0 1.7300 -2.0000 0.0000 Cl 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 17 1 0 11 12 2 0 12 13 1 0 12 16 1 0 13 14 2 0 14 15 1 0 M END > (5133) L118559 > (5133) C12H9Cl3N2O > (5133) 303.574432373047 > (5133) > (5133) 65 > (5133) E > (5133) 3 > (5133) MyriaScreenII > (5133) http://myriascreen.com/ > (5133) c1c(nc(nc1C)Oc1c(cc(cc1Cl)Cl)Cl)C > (5133) 2-(4,6-dimethylpyrimidin-2-yloxy)-1,3,5-trichlorobenzene > (5133) 3 > (5133) 4 > (5133) 0 > (5133) -4.29695463180542 > (5133) 3.67264032363892 > (5133) 1 > (5133) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.6300 1.3700 0.0000 C 0 0 0 0 0 0 0.6300 0.3700 0.0000 C 0 0 0 0 0 0 1.5000 -0.1300 0.0000 C 0 0 0 0 0 0 2.3700 0.3700 0.0000 C 0 0 0 0 0 0 2.3700 1.3700 0.0000 C 0 0 0 0 0 0 1.5000 1.8700 0.0000 C 0 0 0 0 0 0 1.0000 -1.0000 0.0000 N 0 0 0 0 0 0 1.5000 -1.8700 0.0000 C 0 0 0 0 0 0 2.5000 -1.8700 0.0000 C 0 0 0 0 0 0 3.0000 -2.7300 0.0000 C 0 0 0 0 0 0 2.5000 -3.6000 0.0000 C 0 0 0 0 0 0 1.5000 -3.6000 0.0000 C 0 0 0 0 0 0 1.0000 -2.7300 0.0000 C 0 0 0 0 0 0 3.0000 -4.4600 0.0000 Br 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 3.0000 -1.0000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 7 1 0 3 15 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 3 0 M END > (5134) L118605 > (5134) C13H15BrN2 > (5134) 279.179565429688 > (5134) > (5134) 65 > (5134) F > (5134) 3 > (5134) MyriaScreenII > (5134) http://myriascreen.com/ > (5134) C1CC(CCC1)(Nc1ccc(cc1)Br)C#N > (5134) 1-[(4-bromophenyl)amino]cyclohexanecarbonitrile > (5134) 2 > (5134) 4 > (5134) 1 > (5134) -4.16911840438843 > (5134) 3.88460183143616 > (5134) 0 > (5134) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.4300 1.0000 0.0000 N 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 1.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 N 0 0 0 0 0 0 2.1700 -1.0000 0.0000 N 0 0 0 0 0 0 1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -3.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 3.0000 0.0000 C 0 0 0 0 0 0 -2.1600 2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 3.0000 0.0000 C 0 0 0 0 0 0 -3.0300 4.0000 0.0000 C 0 0 0 0 0 0 -2.1600 4.5000 0.0000 C 0 0 0 0 0 0 -1.3000 4.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 17 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 4 9 1 0 5 6 1 0 7 8 3 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (5135) L118656 > (5135) C20H24N4 > (5135) 320.437530517578 > (5135) > (5135) 65 > (5135) G > (5135) 3 > (5135) MyriaScreenII > (5135) http://myriascreen.com/ > (5135) N1(CCC(CC1)(C#N)Nc1cc(ccc1)N)CCc1ccccc1 > (5135) 4-[(3-aminophenyl)amino]-1-(2-phenylethyl)piperidine-4-carbonitrile > (5135) 4 > (5135) 4 > (5135) 2 > (5135) -4.36612987518311 > (5135) 3.22913265228271 > (5135) 0 > (5135) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -0.3600 1.3400 0.0000 C 0 0 0 0 0 0 -1.2200 0.8900 0.0000 C 0 0 0 0 0 0 -1.5900 0.0800 0.0000 C 0 0 0 0 0 0 -0.7100 0.4200 0.0000 C 0 0 0 0 0 0 0.0200 0.0100 0.0000 C 0 0 0 0 0 0 0.4500 0.8600 0.0000 C 0 0 0 0 0 0 1.2700 1.3400 0.0000 O 0 0 0 0 0 0 -0.7100 2.1900 0.0000 C 0 0 0 0 0 0 -1.3800 2.8600 0.0000 C 0 0 0 0 0 0 -0.0400 2.8600 0.0000 C 0 0 0 0 0 0 -1.1800 -0.4000 0.0000 C 0 0 0 0 0 0 -1.4300 -0.4000 0.0000 O 0 0 0 0 0 0 -0.7100 -1.2200 0.0000 N 0 0 0 0 0 0 -1.1800 -2.0400 0.0000 C 0 0 0 0 0 0 -0.7100 -2.8600 0.0000 C 0 0 0 0 0 0 0.7100 -2.0400 0.0000 C 0 0 0 0 0 0 0.2400 -1.2200 0.0000 C 0 0 0 0 0 0 0.7100 -0.4000 0.0000 C 0 0 0 0 0 0 -1.1900 -3.6900 0.0000 C 0 0 0 0 0 0 -2.1300 -3.6900 0.0000 C 0 0 0 0 0 0 -2.6100 -2.8600 0.0000 C 0 0 0 0 0 0 -2.1300 -2.0400 0.0000 C 0 0 0 0 0 0 0.3100 2.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 8 1 0 1 23 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 1 0 4 11 1 0 5 6 1 0 6 7 2 0 8 9 1 0 8 10 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 17 1 0 14 15 2 0 14 22 1 0 15 16 1 0 15 19 1 0 16 17 1 0 17 18 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (5136) L119105 > (5136) C20H25NO2 > (5136) 311.424041748047 > (5136) > (5136) 65 > (5136) H > (5136) 3 > (5136) MyriaScreenII > (5136) http://myriascreen.com/ > (5136) C1C2(C(CC(C1)(C2(C)C)C(=O)N1c2c(CC1C)cccc2)=O)C > (5136) 1,7,7-trimethyl-4-[(2-methylindolinyl)carbonyl]bicyclo[2.2.1]heptan-2-one > (5136) 3 > (5136) 4 > (5136) 1 > (5136) -5.04188013076782 > (5136) 5.0191535949707 > (5136) 2 > (5136) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.4900 0.4800 0.0000 C 0 0 0 0 0 0 -2.4900 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 S 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 N 0 0 0 0 0 0 0.0000 -0.9600 0.0000 C 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 2.4900 -0.4800 0.0000 C 0 0 0 0 0 0 3.3200 -0.9600 0.0000 N 0 0 0 0 0 0 4.1500 -0.4800 0.0000 N 0 0 0 0 0 0 2.4900 0.4800 0.0000 O 0 0 0 0 0 0 -3.3200 -0.9600 0.0000 C 0 0 0 0 0 0 -4.1500 -0.4800 0.0000 C 0 0 0 0 0 0 -4.1500 0.4800 0.0000 C 0 0 0 0 0 0 -3.3200 0.9600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 11 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (5137) L119318 > (5137) C11H13N3OS > (5137) 235.309844970703 > (5137) > (5137) 65 > (5137) A > (5137) 4 > (5137) MyriaScreenII > (5137) http://myriascreen.com/ > (5137) c12c(sc(n2)CCCC(NN)=O)cccc1 > (5137) 4-benzothiazol-2-ylbutanohydrazide > (5137) 4 > (5137) 4 > (5137) 4 > (5137) -3.2943639755249 > (5137) 1.43263053894043 > (5137) 1 > (5137) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.8300 0.4800 0.0000 N 0 0 0 0 0 0 0.0000 0.9600 0.0000 N 0 0 0 0 0 0 0.0000 1.9100 0.0000 C 0 0 0 0 0 0 1.6600 1.9100 0.0000 C 0 0 0 0 0 0 1.6500 0.9600 0.0000 C 0 0 0 0 0 0 2.4800 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 2.3900 0.0000 N 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8200 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6500 -0.9600 0.0000 C 0 0 0 0 0 0 -1.6500 -1.9100 0.0000 C 0 0 0 0 0 0 -0.8200 -2.3900 0.0000 C 0 0 0 0 0 0 0.0000 -1.9100 0.0000 C 0 0 0 0 0 0 -2.4800 -2.3900 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 M END > (5138) L119571 > (5138) C11H12ClN3 > (5138) 221.689193725586 > (5138) > (5138) 65 > (5138) B > (5138) 4 > (5138) MyriaScreenII > (5138) http://myriascreen.com/ > (5138) n1(nc(cc1C)N)Cc1ccc(cc1)Cl > (5138) 1-[(4-chlorophenyl)methyl]-5-methylpyrazole-3-ylamine > (5138) 3 > (5138) 4 > (5138) 1 > (5138) -4.10078239440918 > (5138) 4.11688137054443 > (5138) 0 > (5138) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.0000 0.0000 N 0 0 0 0 0 0 -2.0800 0.4800 0.0000 N 0 0 0 0 0 0 -2.0800 1.4400 0.0000 C 0 0 0 0 0 0 -0.4200 1.4400 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4100 1.9200 0.0000 N 0 0 0 0 0 0 1.2500 1.4400 0.0000 O 0 0 0 0 0 0 0.4100 2.8800 0.0000 O 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4400 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4000 0.0000 C 0 0 0 0 0 0 0.4200 -2.8800 0.0000 C 0 0 0 0 0 0 1.2500 -2.4000 0.0000 C 0 0 0 0 0 0 1.2500 -1.4400 0.0000 C 0 0 0 0 0 0 0.4200 -0.9600 0.0000 C 0 0 0 0 0 0 2.0800 -0.9600 0.0000 Cl 0 0 0 0 0 0 2.0800 -2.8800 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 17 1 0 14 15 2 0 14 16 1 0 M CHG 2 6 1 7 -1 M END > (5139) L119784 > (5139) C10H7Cl2N3O2 > (5139) 272.089996337891 > (5139) > (5139) 65 > (5139) C > (5139) 4 > (5139) MyriaScreenII > (5139) http://myriascreen.com/ > (5139) n1(ncc(c1)[N+]([O-])=O)Cc1ccc(c(c1)Cl)Cl > (5139) 1-[(3,4-dichlorophenyl)methyl]-4-nitropyrazole > (5139) 5 > (5139) 4 > (5139) 2 > (5139) -4.01805067062378 > (5139) 3.37131857872009 > (5139) 2 > (5139) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.0000 0.0000 N 0 0 0 0 0 0 -2.0800 0.4800 0.0000 N 0 0 0 0 0 0 -2.0800 1.4400 0.0000 C 0 0 0 0 0 0 -0.4200 1.4400 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4100 1.9200 0.0000 N 0 0 0 0 0 0 1.2400 1.4400 0.0000 O 0 0 0 0 0 0 0.4100 2.8800 0.0000 O 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 -0.4100 -1.4400 0.0000 C 0 0 0 0 0 0 -0.4100 -2.4000 0.0000 C 0 0 0 0 0 0 0.4200 -2.8800 0.0000 C 0 0 0 0 0 0 1.2500 -2.4000 0.0000 C 0 0 0 0 0 0 1.2500 -1.4400 0.0000 C 0 0 0 0 0 0 0.4200 -0.9600 0.0000 C 0 0 0 0 0 0 2.0800 -2.8800 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M CHG 2 6 1 7 -1 M END > (5140) L119792 > (5140) C10H8BrN3O2 > (5140) 282.096527099609 > (5140) > (5140) 65 > (5140) D > (5140) 4 > (5140) MyriaScreenII > (5140) http://myriascreen.com/ > (5140) n1(ncc(c1)[N+]([O-])=O)Cc1ccc(cc1)Br > (5140) 1-[(4-bromophenyl)methyl]-4-nitropyrazole > (5140) 5 > (5140) 4 > (5140) 1 > (5140) -3.85119867324829 > (5140) 2.97949004173279 > (5140) 2 > (5140) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.0000 0.0000 N 0 0 0 0 0 0 -1.6600 0.4800 0.0000 N 0 0 0 0 0 0 -1.6600 1.4400 0.0000 C 0 0 0 0 0 0 0.0000 1.4400 0.0000 C 0 0 0 0 0 0 -0.0100 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 1.9200 0.0000 N 0 0 0 0 0 0 1.6600 1.4400 0.0000 O 0 0 0 0 0 0 0.8300 2.8800 0.0000 O 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 0.0000 -1.4400 0.0000 C 0 0 0 0 0 0 0.0000 -2.4000 0.0000 C 0 0 0 0 0 0 0.8300 -2.8800 0.0000 C 0 0 0 0 0 0 1.6600 -2.4000 0.0000 C 0 0 0 0 0 0 1.6600 -1.4400 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 0.8300 0.0000 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M CHG 2 6 1 7 -1 M END > (5141) L119830 > (5141) C10H8FN3O2 > (5141) 221.190948486328 > (5141) > (5141) 65 > (5141) E > (5141) 4 > (5141) MyriaScreenII > (5141) http://myriascreen.com/ > (5141) n1(ncc(c1)[N+]([O-])=O)Cc1ccccc1F > (5141) 1-[(2-fluorophenyl)methyl]-4-nitropyrazole > (5141) 5 > (5141) 4 > (5141) 2 > (5141) -3.56046652793884 > (5141) 2.33595132827759 > (5141) 2 > (5141) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.0000 0.0000 N 0 0 0 0 0 0 -0.4200 0.4800 0.0000 N 0 0 0 0 0 0 -0.4200 1.4500 0.0000 C 0 0 0 0 0 0 -2.1000 1.4500 0.0000 C 0 0 0 0 0 0 -2.0900 0.4800 0.0000 C 0 0 0 0 0 0 -2.9400 1.9300 0.0000 N 0 0 0 0 0 0 -3.7700 1.4400 0.0000 O 0 0 0 0 0 0 -2.9400 2.8900 0.0000 O 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4500 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4200 0.0000 C 0 0 0 0 0 0 0.4200 -2.9000 0.0000 C 0 0 0 0 0 0 1.2600 -2.4200 0.0000 C 0 0 0 0 0 0 1.2600 -1.4500 0.0000 C 0 0 0 0 0 0 0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 1.2600 0.4800 0.0000 C 0 0 0 0 0 0 2.0900 0.0000 0.0000 C 0 0 0 0 0 0 2.0900 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M CHG 2 6 1 7 -1 M END > (5142) L119849 > (5142) C14H11N3O2 > (5142) 253.260360717773 > (5142) > (5142) 65 > (5142) F > (5142) 4 > (5142) MyriaScreenII > (5142) http://myriascreen.com/ > (5142) n1(ncc(c1)[N+]([O-])=O)Cc1cccc2c1cccc2 > (5142) 1-(naphthylmethyl)-4-nitropyrazole > (5142) 5 > (5142) 4 > (5142) 2 > (5142) -4.23836421966553 > (5142) 3.57295036315918 > (5142) 2 > (5142) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.4200 0.0000 0.0000 N 0 0 0 0 0 0 -0.4200 0.4800 0.0000 N 0 0 0 0 0 0 -0.4200 1.4500 0.0000 C 0 0 0 0 0 0 1.2500 1.4500 0.0000 C 0 0 0 0 0 0 1.2500 0.4800 0.0000 C 0 0 0 0 0 0 2.0800 0.0000 0.0000 C 0 0 0 0 0 0 2.0900 1.9300 0.0000 N 0 0 0 0 0 0 2.9200 1.4500 0.0000 O 0 0 0 0 0 0 2.0900 2.9000 0.0000 O 0 0 0 0 0 0 -1.2500 1.9300 0.0000 C 0 0 0 0 0 0 0.4200 -0.9600 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4500 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4100 0.0000 C 0 0 0 0 0 0 -1.2500 -2.9000 0.0000 C 0 0 0 0 0 0 -2.0900 -2.4100 0.0000 C 0 0 0 0 0 0 -2.0900 -1.4500 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9700 0.0000 C 0 0 0 0 0 0 -2.9200 -0.9700 0.0000 Cl 0 0 0 0 0 0 -2.9200 -2.9000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 1 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 9 2 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 16 18 1 0 M CHG 2 7 1 8 -1 M END > (5143) L119865 > (5143) C12H11Cl2N3O2 > (5143) 300.143768310547 > (5143) > (5143) 65 > (5143) G > (5143) 4 > (5143) MyriaScreenII > (5143) http://myriascreen.com/ > (5143) n1(nc(c(c1C)[N+]([O-])=O)C)Cc1ccc(c(c1)Cl)Cl > (5143) 1-[(3,4-dichlorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole > (5143) 5 > (5143) 4 > (5143) 2 > (5143) -4.68758821487427 > (5143) 5.08616209030151 > (5143) 2 > (5143) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 -0.8300 0.4800 0.0000 N 0 0 0 0 0 0 -0.8300 1.4500 0.0000 C 0 0 0 0 0 0 0.8300 1.4500 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 1.6600 0.0000 0.0000 C 0 0 0 0 0 0 1.6700 1.9300 0.0000 N 0 0 0 0 0 0 2.5000 1.4500 0.0000 O 0 0 0 0 0 0 1.6700 2.8900 0.0000 O 0 0 0 0 0 0 -1.6700 1.9300 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 -1.4500 0.0000 C 0 0 0 0 0 0 -0.8300 -2.4100 0.0000 C 0 0 0 0 0 0 -1.6700 -2.8900 0.0000 C 0 0 0 0 0 0 -2.5000 -2.4100 0.0000 C 0 0 0 0 0 0 -2.5000 -1.4500 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 C 0 0 0 0 0 0 0.0000 -2.8900 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 1 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 9 2 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 M CHG 2 7 1 8 -1 M END > (5144) L119873 > (5144) C12H12ClN3O2 > (5144) 265.699005126953 > (5144) > (5144) 65 > (5144) H > (5144) 4 > (5144) MyriaScreenII > (5144) http://myriascreen.com/ > (5144) n1(nc(c(c1C)[N+]([O-])=O)C)Cc1c(cccc1)Cl > (5144) 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole > (5144) 5 > (5144) 4 > (5144) 2 > (5144) -4.45592355728149 > (5144) 4.57093095779419 > (5144) 2 > (5144) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.4200 0.0000 0.0000 N 0 0 0 0 0 0 -0.4200 0.4800 0.0000 N 0 0 0 0 0 0 -0.4200 1.4500 0.0000 C 0 0 0 0 0 0 1.2500 1.4500 0.0000 C 0 0 0 0 0 0 1.2500 0.4800 0.0000 C 0 0 0 0 0 0 2.0800 0.0000 0.0000 C 0 0 0 0 0 0 2.0900 1.9300 0.0000 N 0 0 0 0 0 0 2.9200 1.4500 0.0000 O 0 0 0 0 0 0 2.0900 2.9000 0.0000 O 0 0 0 0 0 0 -1.2500 1.9300 0.0000 C 0 0 0 0 0 0 0.4200 -0.9600 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4500 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4100 0.0000 C 0 0 0 0 0 0 -1.2500 -2.9000 0.0000 C 0 0 0 0 0 0 -2.0900 -2.4100 0.0000 C 0 0 0 0 0 0 -2.0900 -1.4500 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9700 0.0000 C 0 0 0 0 0 0 -2.9200 -2.9000 0.0000 Cl 0 0 0 0 0 0 0.4200 -2.9000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 1 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 9 2 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 13 19 1 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 M CHG 2 7 1 8 -1 M END > (5145) L119903 > (5145) C12H11Cl2N3O2 > (5145) 300.143768310547 > (5145) > (5145) 65 > (5145) A > (5145) 5 > (5145) MyriaScreenII > (5145) http://myriascreen.com/ > (5145) n1(nc(c(c1C)[N+]([O-])=O)C)Cc1c(cc(cc1)Cl)Cl > (5145) 1-[(2,4-dichlorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole > (5145) 5 > (5145) 4 > (5145) 2 > (5145) -4.66624784469604 > (5145) 4.99894523620605 > (5145) 2 > (5145) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 -0.8300 0.4800 0.0000 N 0 0 0 0 0 0 -0.8300 1.4400 0.0000 C 0 0 0 0 0 0 0.8300 1.4400 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 1.9200 0.0000 N 0 0 0 0 0 0 -2.5000 1.4400 0.0000 O 0 0 0 0 0 0 -1.6700 2.8800 0.0000 O 0 0 0 0 0 0 0.0000 -0.9600 0.0000 C 0 0 0 0 0 0 0.8300 -1.4400 0.0000 C 0 0 0 0 0 0 0.8300 -2.4000 0.0000 C 0 0 0 0 0 0 1.6700 -2.8800 0.0000 C 0 0 0 0 0 0 2.5000 -2.4000 0.0000 C 0 0 0 0 0 0 2.5000 -1.4400 0.0000 C 0 0 0 0 0 0 1.6700 -0.9600 0.0000 C 0 0 0 0 0 0 1.6700 0.0000 0.0000 Cl 0 0 0 0 0 0 0.0000 -2.8800 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 6 8 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M CHG 2 6 1 7 -1 M END > (5146) L119962 > (5146) C10H7ClFN3O2 > (5146) 255.635696411133 > (5146) > (5146) 65 > (5146) B > (5146) 5 > (5146) MyriaScreenII > (5146) http://myriascreen.com/ > (5146) n1(nc(cc1)[N+]([O-])=O)Cc1c(cccc1Cl)F > (5146) 1-[(6-chloro-2-fluorophenyl)methyl]-3-nitropyrazole > (5146) 5 > (5146) 4 > (5146) 2 > (5146) -3.85250329971313 > (5146) 3.04592728614807 > (5146) 2 > (5146) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 -0.8300 0.4800 0.0000 N 0 0 0 0 0 0 -0.8300 1.4400 0.0000 C 0 0 0 0 0 0 0.8300 1.4400 0.0000 C 0 0 0 0 0 0 0.8200 0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 1.9200 0.0000 N 0 0 0 0 0 0 -2.4900 1.4400 0.0000 O 0 0 0 0 0 0 -1.6600 2.8800 0.0000 O 0 0 0 0 0 0 0.0000 -0.9600 0.0000 C 0 0 0 0 0 0 0.8300 -1.4400 0.0000 C 0 0 0 0 0 0 0.8300 -2.4000 0.0000 C 0 0 0 0 0 0 1.6600 -2.8800 0.0000 C 0 0 0 0 0 0 2.4900 -2.4000 0.0000 C 0 0 0 0 0 0 2.4900 -1.4400 0.0000 C 0 0 0 0 0 0 1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 1.6600 0.0000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 6 8 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M CHG 2 6 1 7 -1 M END > (5147) L119970 > (5147) C10H8ClN3O2 > (5147) 237.645233154297 > (5147) > (5147) 65 > (5147) C > (5147) 5 > (5147) MyriaScreenII > (5147) http://myriascreen.com/ > (5147) n1(nc(cc1)[N+]([O-])=O)Cc1ccccc1Cl > (5147) 1-[(2-chlorophenyl)methyl]-3-nitropyrazole > (5147) 5 > (5147) 4 > (5147) 2 > (5147) -3.86623406410217 > (5147) 3.13653993606567 > (5147) 2 > (5147) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.9400 -0.9700 0.0000 S 0 0 0 0 0 0 -3.7800 -0.4800 0.0000 N 0 0 0 0 0 0 -3.7800 0.4900 0.0000 N 0 0 0 0 0 0 -2.1000 0.4900 0.0000 N 0 0 0 0 0 0 -2.1000 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 1.2600 -0.4900 0.0000 N 0 0 0 0 0 0 2.1000 -0.9700 0.0000 C 0 0 0 0 0 0 2.1000 -1.9400 0.0000 C 0 0 0 0 0 0 2.9400 -2.4300 0.0000 C 0 0 0 0 0 0 3.7800 -1.9400 0.0000 C 0 0 0 0 0 0 3.7800 -0.9700 0.0000 C 0 0 0 0 0 0 2.9400 -0.4900 0.0000 C 0 0 0 0 0 0 0.4200 -1.9400 0.0000 O 0 0 0 0 0 0 -1.2600 0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 0.9700 0.0000 C 0 0 0 0 0 0 0.4200 1.9400 0.0000 C 0 0 0 0 0 0 -0.4200 2.4300 0.0000 C 0 0 0 0 0 0 -1.2600 1.9400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 17 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (5148) L120359 > (5148) C15H13N5OS > (5148) 311.367309570313 > (5148) > (5148) 65 > (5148) D > (5148) 5 > (5148) MyriaScreenII > (5148) http://myriascreen.com/ > (5148) s\1nnn(c1=N\CC(Nc1ccccc1)=O)c1ccccc1 > (5148) N-phenyl-3-(4-phenyl(1,2,3,4-thiatriazolin-5-ylidene))-3-azapropanamide > (5148) 6 > (5148) 4 > (5148) 2 > (5148) -4.26457834243774 > (5148) 3.18474459648132 > (5148) 1 > (5148) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.1900 0.2000 0.0000 N 0 0 0 0 0 0 -1.9900 0.6600 0.0000 C 0 0 0 0 0 0 -1.9900 1.5800 0.0000 N 0 0 0 0 0 0 -0.4000 1.5800 0.0000 C 0 0 0 0 0 0 -0.4000 0.6600 0.0000 C 0 0 0 0 0 0 0.4000 0.2000 0.0000 C 0 0 0 0 0 0 0.4000 -0.7200 0.0000 C 0 0 0 0 0 0 1.1900 -1.1800 0.0000 C 0 0 0 0 0 0 1.9900 -0.7200 0.0000 C 0 0 0 0 0 0 1.9900 0.2000 0.0000 C 0 0 0 0 0 0 1.1900 0.6600 0.0000 C 0 0 0 0 0 0 2.7900 -1.1800 0.0000 Br 0 0 0 0 0 0 -2.7900 0.2000 0.0000 C 0 0 0 0 0 0 -2.7900 -0.7200 0.0000 C 0 0 0 0 0 0 -1.1900 -0.7200 0.0000 C 0 0 0 0 0 0 -0.3500 -1.5800 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 2 0 2 13 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 1 0 14 15 1 0 M END > (5149) L120588 > (5149) C12H12Br2N2 > (5149) 344.048767089844 > (5149) > (5149) 65 > (5149) E > (5149) 5 > (5149) MyriaScreenII > (5149) http://myriascreen.com/ > (5149) n12c(ncc1c1ccc(cc1)Br)CCC2.Br > (5149) 3-(4-bromophenyl)pyrrolidino[1,2-a]imidazole, bromide > (5149) 2 > (5149) 4 > (5149) 0 > (5149) -4.67412853240967 > (5149) 5.08821773529053 > (5149) 0 > (5149) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 N 0 0 0 0 0 0 2.9400 0.2400 0.0000 C 0 0 0 0 0 0 3.7900 -0.2400 0.0000 C 0 0 0 0 0 0 3.7900 -1.2100 0.0000 O 0 0 0 0 0 0 2.9400 -1.7000 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 S 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7000 0.0000 O 0 0 0 0 0 0 -0.4200 -2.6700 0.0000 C 0 0 0 0 0 0 0.4200 -3.1600 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 O 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7900 0.2400 0.0000 C 0 0 0 0 0 0 -3.7900 1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 15 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 14 2 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (5150) L120782 > (5150) C15H22N4O3S > (5150) 338.430847167969 > (5150) > (5150) 65 > (5150) F > (5150) 5 > (5150) MyriaScreenII > (5150) http://myriascreen.com/ > (5150) c12c(n(c(n2)NC(N2CCOCC2)=S)C(OCC)=O)CCCC1 > (5150) ethyl 2-[(morpholin-4-ylthioxomethyl)amino]-4,5,6,7-tetrahydrobenzimidazolecar boxylate > (5150) 7 > (5150) 4 > (5150) 2 > (5150) -3.91601133346558 > (5150) 1.45496797561646 > (5150) 3 > (5150) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.4200 0.0000 0.0000 O 0 0 0 0 0 0 -0.4100 0.4800 0.0000 C 0 0 0 0 0 0 -0.4100 1.4300 0.0000 N 0 0 0 0 0 0 1.2500 1.4300 0.0000 N 0 0 0 0 0 0 1.2400 0.4800 0.0000 C 0 0 0 0 0 0 2.0700 0.0000 0.0000 S 0 0 0 0 0 0 2.9000 0.4800 0.0000 C 0 0 0 0 0 0 3.7200 0.0000 0.0000 O 0 0 0 0 0 0 -1.2400 0.0000 0.0000 C 0 0 0 0 0 0 -2.0700 0.4800 0.0000 C 0 0 0 0 0 0 -2.9000 0.0000 0.0000 C 0 0 0 0 0 0 -2.9000 -0.9600 0.0000 C 0 0 0 0 0 0 -2.0700 -1.4300 0.0000 C 0 0 0 0 0 0 -1.2400 -0.9600 0.0000 C 0 0 0 0 0 0 -3.7200 0.4800 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 M END > (5151) L122076 > (5151) C9H7BrN2O2S > (5151) 287.136871337891 > (5151) > (5151) 65 > (5151) G > (5151) 5 > (5151) MyriaScreenII > (5151) http://myriascreen.com/ > (5151) o1c(nnc1SCO)c1cc(ccc1)Br > (5151) [5-(3-bromophenyl)-1,3,4-oxadiazol-2-ylthio]methan-1-ol > (5151) 4 > (5151) 4 > (5151) 4 > (5151) -3.47237467765808 > (5151) 1.98783695697784 > (5151) 2 > (5151) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.4900 0.0000 N 0 0 0 0 0 0 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 1.9400 0.0000 N 0 0 0 0 0 0 0.8400 1.9400 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 N 0 0 0 0 0 0 1.6800 0.4800 0.0000 C 0 0 0 0 0 0 2.5200 0.9700 0.0000 N 0 0 0 0 0 0 3.3600 0.4800 0.0000 C 0 0 0 0 0 0 4.2100 0.9700 0.0000 C 0 0 0 0 0 0 4.2100 1.9400 0.0000 O 0 0 0 0 0 0 3.3600 2.4300 0.0000 C 0 0 0 0 0 0 2.5200 1.9400 0.0000 C 0 0 0 0 0 0 1.6900 2.4300 0.0000 S 0 0 0 0 0 0 -1.6800 0.4900 0.0000 N 0 0 0 0 0 0 -1.6800 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 N 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 N 0 0 0 0 0 0 0.8400 -1.9400 0.0000 C 0 0 0 0 0 0 1.6900 -2.4300 0.0000 C 0 0 0 0 0 0 -2.5200 -0.9700 0.0000 N 0 0 0 0 0 0 -3.3600 -0.4900 0.0000 C 0 0 0 0 0 0 -4.2100 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 14 15 2 0 15 16 1 0 15 21 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 21 22 1 0 22 23 1 0 M END > (5152) L122653 > (5152) C13H22N8OS > (5152) 338.43701171875 > (5152) > (5152) 65 > (5152) H > (5152) 5 > (5152) MyriaScreenII > (5152) http://myriascreen.com/ > (5152) n1\2c(nc(n1CN1CCOCC1)=S)nc([nH]c2=N\CC)NCC > (5152) 7-(azapropylidene)-5-(ethylamino)-1-(morpholin-4-ylmethyl)-6H-1,2,4-triazolino [1,5-c]1,3,5-triazine-2-thione > (5152) 9 > (5152) 4 > (5152) 3 > (5152) -3.28711223602295 > (5152) -0.47399964928627 > (5152) 1 > (5152) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -1.2500 -0.9600 0.0000 N 0 0 0 0 0 0 -2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.9600 0.0000 C 0 0 0 0 0 0 1.2500 0.4800 0.0000 C 0 0 0 0 0 0 2.0800 0.9600 0.0000 C 0 0 0 0 0 0 2.0800 1.9200 0.0000 C 0 0 0 0 0 0 1.2500 2.4000 0.0000 C 0 0 0 0 0 0 0.4200 1.9200 0.0000 C 0 0 0 0 0 0 2.9100 2.4000 0.0000 Cl 0 0 0 0 0 0 -2.9100 -0.9600 0.0000 C 0 0 0 0 0 0 -2.9100 -1.9200 0.0000 C 0 0 0 0 0 0 -2.0800 -2.4000 0.0000 C 0 0 0 0 0 0 -1.2500 -1.9200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 2 0 2 13 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (5153) L123072 > (5153) C14H10ClN > (5153) 227.692840576172 > (5153) > (5153) 65 > (5153) A > (5153) 6 > (5153) MyriaScreenII > (5153) http://myriascreen.com/ > (5153) n12c(cc(c1)c1ccc(cc1)Cl)cccc2 > (5153) 2-(4-chlorophenyl)indolizine > (5153) 1 > (5153) 4 > (5153) 0 > (5153) -4.77217817306519 > (5153) 5.66192579269409 > (5153) 0 > (5153) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.7300 -0.8300 0.0000 N 0 0 0 0 0 0 -1.5400 -0.3600 0.0000 C 0 0 0 0 0 0 -1.5400 0.5700 0.0000 N 0 0 0 0 0 0 0.0800 0.5700 0.0000 N 0 0 0 0 0 0 0.0700 -0.3600 0.0000 C 0 0 0 0 0 0 0.8800 -0.8300 0.0000 C 0 0 0 0 0 0 1.6900 -0.3700 0.0000 C 0 0 0 0 0 0 1.6900 0.5700 0.0000 C 0 0 0 0 0 0 2.5000 1.0400 0.0000 S 0 0 0 0 0 0 2.5000 1.9700 0.0000 C 0 0 0 0 0 0 1.6900 2.4400 0.0000 C 0 0 0 0 0 0 0.8800 1.0400 0.0000 C 0 0 0 0 0 0 0.8800 -1.7700 0.0000 C 0 0 0 0 0 0 1.6900 -2.2400 0.0000 N 0 0 0 0 0 0 -2.4100 -0.7100 0.0000 C 0 0 0 0 0 0 -2.6800 -1.6000 0.0000 C 0 0 0 0 0 0 -2.1500 -2.3700 0.0000 C 0 0 0 0 0 0 -1.2200 -2.4400 0.0000 C 0 0 0 0 0 0 -0.5900 -1.7500 0.0000 C 0 0 0 0 0 0 2.6800 -0.9100 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 13 1 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 3 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (5154) L123781 > (5154) C14H15BrN4S > (5154) 351.270050048828 > (5154) > (5154) 65 > (5154) B > (5154) 6 > (5154) MyriaScreenII > (5154) http://myriascreen.com/ > (5154) n12c(nnc1/C(=C/c1sccc1)C#N)CCCCC2.Br > (5154) 2-(5H,6H,7H,8H,9H-1,2,4-triazolo[4,5-a]azaperhydroepin-3-yl)(2Z)-3-(2-thienyl) prop-2-enenitrile, bromide > (5154) 4 > (5154) 4 > (5154) 2 > (5154) -4.69413566589355 > (5154) 4.33893728256226 > (5154) 0 > (5154) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 N 0 0 0 0 0 0 0.8400 1.2100 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 2.5200 0.2400 0.0000 N 0 0 0 0 0 0 3.3600 -0.2400 0.0000 C 0 0 0 0 0 0 4.2000 0.2400 0.0000 C 0 0 0 0 0 0 4.2000 1.2100 0.0000 C 0 0 0 0 0 0 3.3600 1.7000 0.0000 C 0 0 0 0 0 0 2.5200 1.2100 0.0000 C 0 0 0 0 0 0 1.6900 1.7000 0.0000 S 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 N 0 0 0 0 0 0 -1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 -1.7000 0.0000 N 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 N 0 0 0 0 0 0 1.6900 -1.2100 0.0000 C 0 0 0 0 0 0 2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 -1.7000 0.0000 N 0 0 0 0 0 0 -2.5200 -2.6700 0.0000 C 0 0 0 0 0 0 -3.3600 -3.1600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 14 15 2 0 15 16 1 0 15 21 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 21 22 1 0 22 23 1 0 M END > (5155) L124583 > (5155) C14H24N8S > (5155) 336.464477539063 > (5155) > (5155) 65 > (5155) C > (5155) 6 > (5155) MyriaScreenII > (5155) http://myriascreen.com/ > (5155) n1\2c(nc(n1CN1CCCCC1)=S)nc([nH]c2=N/CC)NCC > (5155) 7-(azapropylidene)-5-(ethylamino)-1-(piperidylmethyl)-6H-1,2,4-triazolino[1,5- c]1,3,5-triazine-2-thione > (5155) 8 > (5155) 4 > (5155) 3 > (5155) -3.82748627662659 > (5155) 1.23408579826355 > (5155) 0 > (5155) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -2.4200 0.9300 0.0000 C 0 0 0 0 0 0 -2.4200 0.0000 0.0000 C 0 0 0 0 0 0 -1.6100 -0.4700 0.0000 N 0 0 0 0 0 0 -0.8100 0.0000 0.0000 C 0 0 0 0 0 0 -0.8100 0.9300 0.0000 N 0 0 0 0 0 0 0.0000 -0.4700 0.0000 S 0 0 0 0 0 0 0.8100 0.0000 0.0000 C 0 0 0 0 0 0 1.6100 -0.4700 0.0000 C 0 0 0 0 0 0 2.4200 0.0000 0.0000 C 0 0 0 0 0 0 3.2300 -0.4700 0.0000 S 0 0 0 0 0 0 4.0300 0.0000 0.0000 C 0 0 0 0 0 0 4.0300 0.9300 0.0000 C 0 0 0 0 0 0 2.4200 0.9300 0.0000 C 0 0 0 0 0 0 1.6100 -1.4000 0.0000 O 0 0 0 0 0 0 -3.2300 -0.4700 0.0000 C 0 0 0 0 0 0 -4.0300 0.0000 0.0000 C 0 0 0 0 0 0 -4.0300 0.9300 0.0000 C 0 0 0 0 0 0 -3.2300 1.4000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (5156) L124699 > (5156) C13H10N2OS2 > (5156) 274.367279052734 > (5156) > (5156) 65 > (5156) D > (5156) 6 > (5156) MyriaScreenII > (5156) http://myriascreen.com/ > (5156) c12c([nH]c(n2)SCC(c2sccc2)=O)cccc1 > (5156) 2-benzimidazol-2-ylthio-1-(2-thienyl)ethan-1-one > (5156) 3 > (5156) 4 > (5156) 3 > (5156) -4.13885354995728 > (5156) 3.22452163696289 > (5156) 1 > (5156) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.3000 1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 O 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 3.0000 0.0000 O 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 1.5000 0.0000 C 0 0 0 0 0 0 1.3000 3.0000 0.0000 O 0 0 0 0 0 0 1.3000 0.0000 0.0000 N 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -3.0000 0.0000 C 0 0 0 0 0 0 2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.5000 0.0000 N 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 10 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (5157) L124702 > (5157) C13H12N2O3 > (5157) 244.249954223633 > (5157) > (5157) 65 > (5157) E > (5157) 6 > (5157) MyriaScreenII > (5157) http://myriascreen.com/ > (5157) c1c(oc(c(c1=O)C(C)=O)Nc1ccccn1)C > (5157) 3-acetyl-6-methyl-4-oxo-2-(2-pyridylamino)pyran > (5157) 5 > (5157) 4 > (5157) 1 > (5157) -2.69651985168457 > (5157) -1.15338528156281 > (5157) 3 > (5157) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 35 0 0 0 0 0 0 0 0999 V2000 -1.6300 0.6300 0.0000 N 0 0 0 0 0 0 -0.8200 1.1000 0.0000 N 0 0 0 0 0 0 -0.0100 0.6400 0.0000 C 0 0 0 0 0 0 -0.8200 -0.7700 0.0000 N 0 0 0 0 0 0 -1.6300 -0.3000 0.0000 C 0 0 0 0 0 0 -2.4400 -0.7600 0.0000 C 0 0 0 0 0 0 -3.2400 0.6300 0.0000 C 0 0 0 0 0 0 -2.4400 1.1000 0.0000 C 0 0 0 0 0 0 -4.0600 1.1000 0.0000 C 0 0 0 0 0 0 -4.0600 2.0400 0.0000 C 0 0 0 0 0 0 -4.8700 2.5100 0.0000 C 0 0 0 0 0 0 -5.6800 2.0400 0.0000 C 0 0 0 0 0 0 -5.6800 1.1000 0.0000 C 0 0 0 0 0 0 -4.8700 0.6300 0.0000 C 0 0 0 0 0 0 -2.7200 -1.6600 0.0000 C 0 0 0 0 0 0 -2.1900 -2.4400 0.0000 C 0 0 0 0 0 0 -1.2600 -2.5100 0.0000 C 0 0 0 0 0 0 -0.6200 -1.8300 0.0000 C 0 0 0 0 0 0 0.8100 1.1000 0.0000 C 0 0 0 0 0 0 1.6200 0.6400 0.0000 N 0 0 0 0 0 0 2.4300 1.1000 0.0000 N 0 0 0 0 0 0 3.2400 0.6400 0.0000 C 0 0 0 0 0 0 2.4300 -0.7700 0.0000 N 0 0 0 0 0 0 1.6200 -0.3000 0.0000 N 0 0 0 0 0 0 4.0600 1.1000 0.0000 C 0 0 0 0 0 0 4.0600 2.0400 0.0000 C 0 0 0 0 0 0 4.8700 2.5100 0.0000 C 0 0 0 0 0 0 5.6800 2.0400 0.0000 C 0 0 0 0 0 0 5.6800 1.1000 0.0000 C 0 0 0 0 0 0 4.8700 0.6400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 2 3 2 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 1 0 5 6 2 0 6 7 1 0 6 15 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 20 21 1 0 20 24 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (5158) L125644 > (5158) C23H21N7 > (5158) 395.466918945313 > (5158) > (5158) 65 > (5158) F > (5158) 6 > (5158) MyriaScreenII > (5158) http://myriascreen.com/ > (5158) n12nc(n3c1c(c(c2)c1ccccc1)CCCC3)Cn1nc(nn1)c1ccccc1 > (5158) > (5158) 7 > (5158) 3 > (5158) 2 > (5158) -6.03178739547729 > (5158) 6.96401405334473 > (5158) 0 > (5158) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -3.3500 0.0000 0.0000 C 0 0 0 0 0 0 -3.3500 -0.9700 0.0000 C 0 0 0 0 0 0 -2.5100 -1.4500 0.0000 S 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 0.0000 0.0000 N 0 0 0 0 0 0 -0.8400 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8400 0.4800 0.0000 N 0 0 0 0 0 0 1.6800 0.0000 0.0000 N 0 0 0 0 0 0 2.5100 0.4800 0.0000 C 0 0 0 0 0 0 3.3500 0.0000 0.0000 N 0 0 0 0 0 0 4.1900 0.4800 0.0000 C 0 0 0 0 0 0 5.0300 0.0000 0.0000 C 0 0 0 0 0 0 5.0300 -0.9700 0.0000 C 0 0 0 0 0 0 2.5100 1.4500 0.0000 S 0 0 0 0 0 0 0.0000 -0.9700 0.0000 O 0 0 0 0 0 0 -0.8400 -1.4500 0.0000 N 0 0 0 0 0 0 -4.1900 -1.4500 0.0000 C 0 0 0 0 0 0 -5.0300 -0.9700 0.0000 C 0 0 0 0 0 0 -5.0300 0.0000 0.0000 C 0 0 0 0 0 0 -4.1900 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 1 0 4 17 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 1 0 12 13 1 0 13 14 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (5159) L126527 > (5159) C13H15N5OS2 > (5159) 321.427185058594 > (5159) > (5159) 65 > (5159) G > (5159) 6 > (5159) MyriaScreenII > (5159) http://myriascreen.com/ > (5159) c12c(sc(n2CC(NNC(NCC=C)=S)=O)=N)cccc1 > (5159) 2-(2-imino(3-hydrobenzothiazol-3-yl))-N-{[(prop-2-enylamino)thioxomethyl]amino }acetamide > (5159) 6 > (5159) 4 > (5159) 5 > (5159) -3.13763809204102 > (5159) 0.23770098388195 > (5159) 1 > (5159) 4 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.9000 -0.4800 0.0000 N 0 0 0 0 0 0 -3.7300 0.0000 0.0000 C 0 0 0 0 0 0 -3.7300 0.9600 0.0000 C 0 0 0 0 0 0 -2.0700 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 0.0000 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 N 0 0 0 0 0 0 -0.4200 0.0000 0.0000 N 0 0 0 0 0 0 0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 0.4100 -1.4400 0.0000 O 0 0 0 0 0 0 1.2400 0.0000 0.0000 C 0 0 0 0 0 0 2.0700 -0.4800 0.0000 C 0 0 0 0 0 0 2.9000 0.0000 0.0000 C 0 0 0 0 0 0 2.9000 0.9600 0.0000 C 0 0 0 0 0 0 2.0700 1.4400 0.0000 C 0 0 0 0 0 0 1.2400 0.9600 0.0000 C 0 0 0 0 0 0 3.7300 1.4400 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (5160) L127051 > (5160) C11H12BrN3O > (5160) 282.139892578125 > (5160) > (5160) 65 > (5160) H > (5160) 6 > (5160) MyriaScreenII > (5160) http://myriascreen.com/ > (5160) N=1CCCC1NNC(=O)c1ccc(cc1)Br > (5160) (4-bromophenyl)-N-(1-pyrrolin-2-ylamino)carboxamide > (5160) 4 > (5160) 4 > (5160) 1 > (5160) -3.66491436958313 > (5160) 2.85577178001404 > (5160) 1 > (5160) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 1.3200 -0.0600 0.0000 C 0 0 0 0 0 0 2.3200 -0.0600 0.0000 C 0 0 0 0 0 0 2.8300 0.8100 0.0000 C 0 0 0 0 0 0 3.8300 0.8100 0.0000 C 0 0 0 0 0 0 4.3300 -0.0300 0.0000 C 0 0 0 0 0 0 3.8300 -0.8900 0.0000 C 0 0 0 0 0 0 2.8300 -0.8900 0.0000 C 0 0 0 0 0 0 2.2000 1.6700 0.0000 F 0 0 0 0 0 0 0.6900 0.7200 0.0000 O 0 0 0 0 0 0 -0.2500 0.3700 0.0000 C 0 0 0 0 0 0 -0.2200 -0.6100 0.0000 C 0 0 0 0 0 0 -1.0200 -1.2300 0.0000 C 0 0 0 0 0 0 -1.9400 -0.8400 0.0000 C 0 0 0 0 0 0 -2.7400 -1.4600 0.0000 C 0 0 0 0 0 0 -3.6600 -1.0600 0.0000 C 0 0 0 0 0 0 -3.8000 -0.0600 0.0000 C 0 0 0 0 0 0 -3.0000 0.5300 0.0000 C 0 0 0 0 0 0 -2.0800 0.1600 0.0000 C 0 0 0 0 0 0 -4.3300 -1.6700 0.0000 I 0 0 0 0 0 0 0.7500 -0.8900 0.0000 N 0 0 0 0 0 0 -1.1000 0.9300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 20 2 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 9 10 1 0 10 11 1 0 10 21 2 0 11 12 2 0 11 20 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 M END > (5161) ST004004 > (5161) C16H9FINO2 > (5161) 393.155883789063 > (5161) > (5161) 65 > (5161) A > (5161) 7 > (5161) MyriaScreenII > (5161) http://myriascreen.com/ > (5161) C1(=N/C(=C\c2cc(I)ccc2)C(O1)=O)c1c(F)cccc1 > (5161) 2-(2-fluorophenyl)-4-[(3-iodophenyl)methylene]-1,3-oxazolin-5-one > (5161) 3 > (5161) 4 > (5161) 2 > (5161) -4.91193342208862 > (5161) 5.06549024581909 > (5161) 2 > (5161) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 1.7300 -0.4800 0.0000 C 0 0 0 0 0 0 2.7200 -0.4800 0.0000 C 0 0 0 0 0 0 3.0300 -1.4200 0.0000 C 0 0 0 0 0 0 2.2500 -1.9900 0.0000 C 0 0 0 0 0 0 2.2800 -3.0000 0.0000 C 0 0 0 0 0 0 1.4300 -1.4300 0.0000 S 0 0 0 0 0 0 3.9900 -1.7500 0.0000 C 0 0 0 0 0 0 3.3200 0.3300 0.0000 C 0 0 0 0 0 0 2.9100 1.2700 0.0000 O 0 0 0 0 0 0 3.5000 2.0800 0.0000 C 0 0 0 0 0 0 3.0800 3.0000 0.0000 C 0 0 0 0 0 0 4.3100 0.2400 0.0000 O 0 0 0 0 0 0 1.2200 0.3800 0.0000 N 0 0 0 0 0 0 0.2300 0.3500 0.0000 C 0 0 0 0 0 0 -0.2800 1.2200 0.0000 C 0 0 0 0 0 0 -1.2800 1.2000 0.0000 C 0 0 0 0 0 0 -1.8100 2.0700 0.0000 C 0 0 0 0 0 0 -2.8000 2.0400 0.0000 C 0 0 0 0 0 0 -3.2900 1.1800 0.0000 C 0 0 0 0 0 0 -2.7900 0.3300 0.0000 C 0 0 0 0 0 0 -1.7800 0.3300 0.0000 C 0 0 0 0 0 0 -4.3100 1.1800 0.0000 Cl 0 0 0 0 0 0 -0.2500 -0.5300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 8 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 6 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 1 0 13 14 1 0 14 15 1 0 14 23 2 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (5162) ST004110 > (5162) C17H18ClNO3S > (5162) 351.853546142578 > (5162) > (5162) 65 > (5162) B > (5162) 7 > (5162) MyriaScreenII > (5162) http://myriascreen.com/ > (5162) c1(c(c(C)c(s1)C)C(=O)OCC)NC(=O)Cc1ccc(cc1)Cl > (5162) ethyl 2-[2-(4-chlorophenyl)acetylamino]-4,5-dimethylthiophene-3-carboxylate > (5162) 4 > (5162) 4 > (5162) 4 > (5162) -5.02174282073975 > (5162) 5.20387649536133 > (5162) 3 > (5162) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.7400 1.2200 0.0000 C 0 0 0 0 0 0 0.1700 1.5800 0.0000 C 0 0 0 0 0 0 0.9600 0.9400 0.0000 O 0 0 0 0 0 0 1.8800 1.2800 0.0000 C 0 0 0 0 0 0 2.6500 0.6600 0.0000 C 0 0 0 0 0 0 2.4700 -0.3200 0.0000 C 0 0 0 0 0 0 3.2400 -0.9500 0.0000 C 0 0 0 0 0 0 4.1800 -0.5900 0.0000 C 0 0 0 0 0 0 4.9700 -1.2700 0.0000 C 0 0 0 0 0 0 5.9200 -0.9100 0.0000 O 0 0 0 0 0 0 6.7000 -1.6000 0.0000 C 0 0 0 0 0 0 4.7800 -2.2500 0.0000 O 0 0 0 0 0 0 4.3400 0.3600 0.0000 C 0 0 0 0 0 0 3.5800 1.0000 0.0000 C 0 0 0 0 0 0 2.0700 2.2500 0.0000 O 0 0 0 0 0 0 -1.5100 1.8600 0.0000 C 0 0 0 0 0 0 -2.4900 1.5300 0.0000 C 0 0 0 0 0 0 -2.7400 0.5900 0.0000 N 0 0 0 0 0 0 -3.7300 0.5200 0.0000 C 0 0 0 0 0 0 -4.1000 1.4500 0.0000 C 0 0 0 0 0 0 -5.0700 1.5800 0.0000 C 0 0 0 0 0 0 -5.6800 0.8100 0.0000 C 0 0 0 0 0 0 -5.3300 -0.1500 0.0000 C 0 0 0 0 0 0 -4.3400 -0.2500 0.0000 C 0 0 0 0 0 0 -6.7000 1.0000 0.0000 N 0 0 0 0 0 0 -3.3200 2.0600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 16 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 2 0 5 14 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 13 1 0 9 10 1 0 9 12 2 0 10 11 1 0 13 14 2 0 16 17 1 0 17 18 1 0 17 26 2 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 20 26 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 M END > (5163) ST004200 > (5163) C19H19N3O4 > (5163) 353.377685546875 > (5163) > (5163) 65 > (5163) C > (5163) 7 > (5163) MyriaScreenII > (5163) http://myriascreen.com/ > (5163) C(COC(c1ccc(C(=O)OC)cc1)=O)Cc1[nH]c2c(n1)cc(N)cc2 > (5163) methyl 4-{[3-(5-aminobenzimidazol-2-yl)propyl]oxycarbonyl}benzoate > (5163) 7 > (5163) 4 > (5163) 6 > (5163) -4.8255410194397 > (5163) 4.57190990447998 > (5163) 4 > (5163) 3 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -0.9700 -0.2000 0.0000 C 0 0 0 0 0 0 -1.5500 0.5900 0.0000 C 0 0 0 0 0 0 -1.2400 1.5600 0.0000 C 0 0 0 0 0 0 -0.2600 1.7700 0.0000 O 0 0 0 0 0 0 -1.9100 2.3000 0.0000 N 0 0 0 0 0 0 -2.8800 2.0800 0.0000 C 0 0 0 0 0 0 -3.5500 2.8100 0.0000 C 0 0 0 0 0 0 -3.2600 3.7700 0.0000 C 0 0 0 0 0 0 -1.6200 3.2500 0.0000 C 0 0 0 0 0 0 -0.6500 3.4500 0.0000 C 0 0 0 0 0 0 0.0200 2.7300 0.0000 C 0 0 0 0 0 0 -2.5000 0.3000 0.0000 C 0 0 0 0 0 0 -2.5000 -0.6900 0.0000 N 0 0 0 0 0 0 -1.5500 -1.0300 0.0000 N 0 0 0 0 0 0 -1.1400 -1.9200 0.0000 C 0 0 0 0 0 0 -0.1400 -2.0400 0.0000 C 0 0 0 0 0 0 0.2900 -2.9300 0.0000 C 0 0 0 0 0 0 -0.3000 -3.7700 0.0000 C 0 0 0 0 0 0 -1.3000 -3.6600 0.0000 C 0 0 0 0 0 0 -1.7200 -2.7500 0.0000 C 0 0 0 0 0 0 0.0500 -0.2000 0.0000 N 0 0 0 0 0 0 0.5600 0.6500 0.0000 C 0 0 0 0 0 0 1.5600 0.6500 0.0000 C 0 0 0 0 0 0 2.0600 -0.2200 0.0000 C 0 0 0 0 0 0 3.0500 -0.2400 0.0000 C 0 0 0 0 0 0 3.5500 0.6100 0.0000 C 0 0 0 0 0 0 3.0500 1.5000 0.0000 C 0 0 0 0 0 0 2.0600 1.5100 0.0000 C 0 0 0 0 0 0 0.3800 0.9700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 14 1 0 1 21 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 1 0 22 23 1 0 22 29 2 0 23 24 1 0 23 28 2 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 M END > (5164) ST004231 > (5164) C23H26N4O2 > (5164) 390.485198974609 > (5164) > (5164) 65 > (5164) D > (5164) 7 > (5164) MyriaScreenII > (5164) http://myriascreen.com/ > (5164) c1(c(C(N(CCC)CCC)=O)cnn1c1ccccc1)NC(=O)c1ccccc1 > (5164) [1-phenyl-5-(phenylcarbonylamino)pyrazol-4-yl]-N,N-dipropylcarboxamide > (5164) 6 > (5164) 4 > (5164) 5 > (5164) -5.27485132217407 > (5164) 4.66178512573242 > (5164) 2 > (5164) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.4400 1.2500 0.0000 C 0 0 0 0 0 0 -0.4400 0.7600 0.0000 C 0 0 0 0 0 0 -0.4400 -0.2400 0.0000 O 0 0 0 0 0 0 -1.3100 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2600 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7600 0.0000 C 0 0 0 0 0 0 -2.1700 -2.2400 0.0000 C 0 0 0 0 0 0 -1.3100 -1.7600 0.0000 C 0 0 0 0 0 0 -3.9000 -2.2500 0.0000 Cl 0 0 0 0 0 0 0.4400 2.2500 0.0000 O 0 0 0 0 0 0 1.3000 0.7600 0.0000 N 0 0 0 0 0 0 1.3000 -0.2400 0.0000 C 0 0 0 0 0 0 2.1500 -0.7500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2400 0.0000 C 0 0 0 0 0 0 3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.7600 0.0000 C 0 0 0 0 0 0 3.0300 -2.2400 0.0000 N 0 0 0 0 0 0 2.1500 -1.7600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (5165) ST004355 > (5165) C14H13ClN2O2 > (5165) 276.722198486328 > (5165) > (5165) 65 > (5165) E > (5165) 7 > (5165) MyriaScreenII > (5165) http://myriascreen.com/ > (5165) C(NCc1cnccc1)(=O)COc1ccc(cc1)Cl > (5165) 2-(4-chlorophenoxy)-N-(3-pyridylmethyl)acetamide > (5165) 4 > (5165) 4 > (5165) 4 > (5165) -3.70019245147705 > (5165) 1.82425951957703 > (5165) 2 > (5165) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -4.1600 -2.6000 0.0000 C 0 0 0 0 0 0 -5.0900 -2.2800 0.0000 C 0 0 0 0 0 0 -5.8200 -2.9300 0.0000 O 0 0 0 0 0 0 -5.2800 -1.3200 0.0000 O 0 0 0 0 0 0 -4.5500 -0.6500 0.0000 C 0 0 0 0 0 0 -3.5700 -0.9600 0.0000 C 0 0 0 0 0 0 -2.8300 -0.2700 0.0000 C 0 0 0 0 0 0 -3.0400 0.7200 0.0000 C 0 0 0 0 0 0 -2.3300 1.4100 0.0000 C 0 0 0 0 0 0 -1.3700 1.1300 0.0000 C 0 0 0 0 0 0 -0.6500 1.8300 0.0000 C 0 0 0 0 0 0 -0.7800 2.8500 0.0000 O 0 0 0 0 0 0 0.2100 1.3700 0.0000 N 0 0 0 0 0 0 0.0500 0.3900 0.0000 C 0 0 0 0 0 0 -0.9200 0.2500 0.0000 S 0 0 0 0 0 0 0.9900 -0.0400 0.0000 N 0 0 0 0 0 0 1.6900 0.6100 0.0000 C 0 0 0 0 0 0 2.6700 0.4900 0.0000 C 0 0 0 0 0 0 3.0800 -0.4000 0.0000 C 0 0 0 0 0 0 4.0900 -0.5000 0.0000 C 0 0 0 0 0 0 4.6800 0.2800 0.0000 C 0 0 0 0 0 0 4.2700 1.2300 0.0000 C 0 0 0 0 0 0 3.2700 1.3100 0.0000 C 0 0 0 0 0 0 4.8400 2.0400 0.0000 N 0 0 0 0 0 0 4.4200 2.9300 0.0000 O 0 0 0 0 0 0 5.8200 1.9600 0.0000 O 0 0 0 0 0 0 1.2400 1.5200 0.0000 N 0 0 0 0 0 0 -4.0200 1.0100 0.0000 C 0 0 0 0 0 0 -4.7600 0.3300 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 29 2 0 6 7 2 0 7 8 1 0 8 9 1 0 8 28 2 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 1 0 17 27 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 24 26 1 0 28 29 1 0 M CHG 2 24 1 26 -1 M END > (5166) ST004576 > (5166) C19H12N4O5S > (5166) 408.394226074219 > (5166) > (5166) 65 > (5166) F > (5166) 7 > (5166) MyriaScreenII > (5166) http://myriascreen.com/ > (5166) CC(Oc1ccc(/C=c2\c(n3c(nc(n3)c3cc([N+]([O-])=O)ccc3)s2)=O)cc1)=O > (5166) 4-{[2-(3-nitrophenyl)-6-oxo-1,3-thiazolidino[3,2-d]1,2,4-triazol-5-ylidene]met hyl}phenyl acetate > (5166) 9 > (5166) 4 > (5166) 2 > (5166) -4.55766677856445 > (5166) 2.70809578895569 > (5166) 5 > (5166) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -6.0700 -1.5900 0.0000 C 0 0 0 0 0 0 -6.2300 -0.6300 0.0000 C 0 0 0 0 0 0 -5.4000 -0.0200 0.0000 C 0 0 0 0 0 0 -4.5000 -0.4200 0.0000 C 0 0 0 0 0 0 -3.7100 0.1800 0.0000 C 0 0 0 0 0 0 -2.7800 -0.1900 0.0000 C 0 0 0 0 0 0 -1.9600 0.4500 0.0000 C 0 0 0 0 0 0 -1.0400 0.0400 0.0000 C 0 0 0 0 0 0 -0.1800 0.5700 0.0000 C 0 0 0 0 0 0 -0.1000 1.5700 0.0000 O 0 0 0 0 0 0 0.5800 -0.1000 0.0000 N 0 0 0 0 0 0 0.1700 -0.9700 0.0000 C 0 0 0 0 0 0 0.7000 -1.8400 0.0000 S 0 0 0 0 0 0 -0.8000 -0.8800 0.0000 S 0 0 0 0 0 0 1.5200 0.2500 0.0000 C 0 0 0 0 0 0 2.2700 -0.3900 0.0000 C 0 0 0 0 0 0 3.2300 -0.0400 0.0000 C 0 0 0 0 0 0 3.9900 -0.6800 0.0000 C 0 0 0 0 0 0 4.9100 -0.3300 0.0000 C 0 0 0 0 0 0 5.0900 0.6700 0.0000 C 0 0 0 0 0 0 4.3400 1.3000 0.0000 C 0 0 0 0 0 0 3.4000 0.9500 0.0000 C 0 0 0 0 0 0 6.0500 1.0100 0.0000 O 0 0 0 0 0 0 6.2300 2.0000 0.0000 C 0 0 0 0 0 0 5.7100 -0.9400 0.0000 O 0 0 0 0 0 0 5.5500 -1.9400 0.0000 C 0 0 0 0 0 0 -4.3400 -1.3800 0.0000 C 0 0 0 0 0 0 -5.1600 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 28 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 27 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 15 1 0 12 13 2 0 12 14 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 19 25 1 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 25 26 1 0 27 28 2 0 M END > (5167) ST004977 > (5167) C22H21NO3S2 > (5167) 411.545684814453 > (5167) > (5167) 65 > (5167) G > (5167) 7 > (5167) MyriaScreenII > (5167) http://myriascreen.com/ > (5167) c1ccc(/C=C\C=C2/C(N(C(S2)=S)CCc2cc(OC)c(cc2)OC)=O)cc1 > (5167) 5-((2E)-3-phenylprop-2-enylidene)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-thioxo-1, 3-thiazolidin-4-one > (5167) 4 > (5167) 4 > (5167) 6 > (5167) -5.44049596786499 > (5167) 5.01765394210815 > (5167) 3 > (5167) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 0.7700 3.8900 0.0000 C 0 0 0 0 0 0 0.0600 3.2600 0.0000 O 0 0 0 0 0 0 0.2700 2.3100 0.0000 C 0 0 0 0 0 0 1.1800 1.9900 0.0000 C 0 0 0 0 0 0 1.4000 1.0900 0.0000 C 0 0 0 0 0 0 0.7100 0.4600 0.0000 C 0 0 0 0 0 0 0.9300 -0.4700 0.0000 C 0 0 0 0 0 0 0.2500 -1.1000 0.0000 C 0 0 0 0 0 0 -0.6300 -1.5000 0.0000 N 0 0 0 0 0 0 -1.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.5600 -0.0700 0.0000 S 0 0 0 0 0 0 -2.1500 -1.6100 0.0000 S 0 0 0 0 0 0 -1.7900 -2.4600 0.0000 C 0 0 0 0 0 0 -0.8500 -2.4000 0.0000 C 0 0 0 0 0 0 -0.2200 -3.1000 0.0000 O 0 0 0 0 0 0 -2.1700 -3.3200 0.0000 C 0 0 0 0 0 0 -0.6000 -5.6400 0.0000 C 0 0 0 0 0 0 0.3100 -5.5900 0.0000 C 0 0 0 0 0 0 0.8400 -6.3400 0.0000 C 0 0 0 0 0 0 0.4700 -7.2000 0.0000 C 0 0 0 0 0 0 -0.4300 -7.2700 0.0000 C 0 0 0 0 0 0 -0.9600 -6.5100 0.0000 C 0 0 0 0 0 0 -1.8800 -6.6200 0.0000 F 0 0 0 0 0 0 0.7300 -4.7500 0.0000 Cl 0 0 0 0 0 0 -0.2100 0.7600 0.0000 C 0 0 0 0 0 0 -0.4300 1.6800 0.0000 C 0 0 0 0 0 0 1.9300 2.6200 0.0000 O 0 0 0 0 0 0 2.7900 2.2800 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 26 1 0 4 5 1 0 4 27 1 0 5 6 2 0 6 7 1 0 6 25 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 13 16 2 0 14 15 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 24 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 25 26 2 0 27 28 1 0 M END > (5168) ST004979 > (5168) C20H17ClFNO3S2 > (5168) 437.943023681641 > (5168) > (5168) 65 > (5168) H > (5168) 7 > (5168) MyriaScreenII > (5168) http://myriascreen.com/ > (5168) COc1ccc(cc1OC)CCN1C(SC(/C1=O)=C/c1c(Cl)cccc1F)=S > (5168) 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-chloro-6-fluorophenyl)methylene]-2-thio xo-1,3-thiazolidin-4-one > (5168) 4 > (5168) 4 > (5168) 6 > (5168) -5.28371477127075 > (5168) 4.68626070022583 > (5168) 3 > (5168) 0 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 0.0800 -0.5900 0.0000 C 0 0 0 0 0 0 1.0300 -0.4000 0.0000 C 0 0 0 0 0 0 1.3400 0.5100 0.0000 N 0 0 0 0 0 0 2.2700 0.7000 0.0000 C 0 0 0 0 0 0 2.5800 1.6300 0.0000 C 0 0 0 0 0 0 3.5600 1.7600 0.0000 C 0 0 0 0 0 0 3.9200 2.6600 0.0000 N 0 0 0 0 0 0 3.4100 3.5400 0.0000 C 0 0 0 0 0 0 4.0600 4.2500 0.0000 N 0 0 0 0 0 0 4.9700 3.9100 0.0000 C 0 0 0 0 0 0 4.8900 2.8800 0.0000 C 0 0 0 0 0 0 1.5400 -0.9400 0.0000 O 0 0 0 0 0 0 -0.5400 0.1500 0.0000 C 0 0 0 0 0 0 -1.4800 -0.0500 0.0000 C 0 0 0 0 0 0 -2.1100 0.6800 0.0000 C 0 0 0 0 0 0 -3.0500 0.5000 0.0000 C 0 0 0 0 0 0 -3.3800 -0.4000 0.0000 C 0 0 0 0 0 0 -2.7500 -1.1600 0.0000 C 0 0 0 0 0 0 -1.7900 -0.9700 0.0000 C 0 0 0 0 0 0 -4.3400 -0.5600 0.0000 N 0 0 0 0 0 0 -4.6900 -1.4700 0.0000 C 0 0 0 0 0 0 -4.9700 0.2100 0.0000 C 0 0 0 0 0 0 -0.3200 -2.6100 0.0000 N 0 0 0 0 0 0 0.4100 -3.3000 0.0000 C 0 0 0 0 0 0 1.3700 -3.0000 0.0000 C 0 0 0 0 0 0 2.1000 -3.6500 0.0000 C 0 0 0 0 0 0 2.9900 -3.3500 0.0000 C 0 0 0 0 0 0 3.2100 -2.4100 0.0000 C 0 0 0 0 0 0 2.5100 -1.7600 0.0000 C 0 0 0 0 0 0 1.5600 -2.0400 0.0000 C 0 0 0 0 0 0 0.1700 -4.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 23 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 9 10 1 0 10 11 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 20 22 1 0 23 24 1 0 24 25 1 0 24 31 2 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (5169) ST004985 > (5169) C24H27N5O2 > (5169) 417.510894775391 > (5169) > (5169) 65 > (5169) A > (5169) 8 > (5169) MyriaScreenII > (5169) http://myriascreen.com/ > (5169) C(/NC(=O)c1ccccc1)(C(=O)NCCCn1cncc1)=C/c1ccc(cc1)N(C)C > (5169) (2Z)-3-[4-(dimethylamino)phenyl]-N-(3-imidazolylpropyl)-2-(phenylcarbonylamino )prop-2-enamide > (5169) 7 > (5169) 4 > (5169) 5 > (5169) -5.44323444366455 > (5169) 5.03479146957397 > (5169) 2 > (5169) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 0.0700 -0.4800 0.0000 C 0 0 0 0 0 0 -0.2200 -1.4200 0.0000 C 0 0 0 0 0 0 -1.1900 -1.6800 0.0000 N 0 0 0 0 0 0 -1.9400 -1.0000 0.0000 C 0 0 0 0 0 0 -2.8900 -1.2700 0.0000 C 0 0 0 0 0 0 -3.6300 -0.5600 0.0000 C 0 0 0 0 0 0 -4.5900 -0.8100 0.0000 C 0 0 0 0 0 0 -4.8500 -1.7900 0.0000 C 0 0 0 0 0 0 -4.1500 -2.4800 0.0000 C 0 0 0 0 0 0 -3.1600 -2.2300 0.0000 C 0 0 0 0 0 0 0.5300 -2.0300 0.0000 O 0 0 0 0 0 0 1.3600 -1.4700 0.0000 C 0 0 0 0 0 0 2.2800 -1.9100 0.0000 C 0 0 0 0 0 0 3.1200 -1.3300 0.0000 C 0 0 0 0 0 0 4.0400 -1.7500 0.0000 C 0 0 0 0 0 0 4.8500 -1.1800 0.0000 C 0 0 0 0 0 0 4.7900 -0.2000 0.0000 C 0 0 0 0 0 0 3.8900 0.2100 0.0000 C 0 0 0 0 0 0 3.0400 -0.3200 0.0000 C 0 0 0 0 0 0 1.0600 -0.4800 0.0000 N 0 0 0 0 0 0 -0.4800 0.2900 0.0000 P 0 0 0 0 0 0 -1.0600 1.1300 0.0000 O 0 0 0 0 0 0 -2.0500 1.0100 0.0000 C 0 0 0 0 0 0 -2.6600 1.8300 0.0000 C 0 0 0 0 0 0 0.3100 0.8700 0.0000 O 0 0 0 0 0 0 0.2000 1.8800 0.0000 C 0 0 0 0 0 0 0.9900 2.4800 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 20 1 0 1 21 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 20 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 21 22 1 0 21 25 1 0 21 28 2 0 22 23 1 0 23 24 1 0 25 26 1 0 26 27 1 0 M END > (5170) ST005000 > (5170) C21H25N2O4P > (5170) 400.414337158203 > (5170) > (5170) 65 > (5170) B > (5170) 8 > (5170) MyriaScreenII > (5170) http://myriascreen.com/ > (5170) c1(nc(Cc2ccccc2)oc1NCc1ccccc1)P(=O)(OCC)OCC > (5170) diethoxy{2-benzyl-5-[benzylamino](1,3-oxazol-4-yl)}phosphino-1-one > (5170) 6 > (5170) 4 > (5170) 7 > (5170) -4.79985570907593 > (5170) 3.44465017318726 > (5170) 4 > (5170) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -0.2800 0.8700 0.0000 C 0 0 0 0 0 0 -0.3200 -0.1200 0.0000 C 0 0 0 0 0 0 -1.1900 -0.6400 0.0000 N 0 0 0 0 0 0 -1.1500 -1.6500 0.0000 C 0 0 0 0 0 0 -2.0100 -2.1500 0.0000 C 0 0 0 0 0 0 -2.8700 -1.6700 0.0000 C 0 0 0 0 0 0 -3.7400 -2.1500 0.0000 C 0 0 0 0 0 0 -3.7100 -3.1600 0.0000 C 0 0 0 0 0 0 -2.8500 -3.6500 0.0000 C 0 0 0 0 0 0 -1.9900 -3.1600 0.0000 C 0 0 0 0 0 0 0.5900 -0.4800 0.0000 O 0 0 0 0 0 0 1.2300 0.3300 0.0000 C 0 0 0 0 0 0 2.2500 0.3300 0.0000 C 0 0 0 0 0 0 2.7300 -0.5500 0.0000 C 0 0 0 0 0 0 3.7400 -0.5500 0.0000 C 0 0 0 0 0 0 0.6800 1.1400 0.0000 N 0 0 0 0 0 0 -1.1000 1.4500 0.0000 P 0 0 0 0 0 0 -0.5000 2.2800 0.0000 O 0 0 0 0 0 0 0.4900 2.1600 0.0000 C 0 0 0 0 0 0 1.0900 2.9700 0.0000 C 0 0 0 0 0 0 -1.9100 2.0700 0.0000 O 0 0 0 0 0 0 -1.8000 3.0500 0.0000 C 0 0 0 0 0 0 -2.5900 3.6500 0.0000 C 0 0 0 0 0 0 -1.6900 0.6600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 16 1 0 1 17 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 1 0 17 18 1 0 17 21 1 0 17 24 2 0 18 19 1 0 19 20 1 0 21 22 1 0 22 23 1 0 M END > (5171) ST005012 > (5171) C17H25N2O4P > (5171) 352.370330810547 > (5171) > (5171) 65 > (5171) C > (5171) 8 > (5171) MyriaScreenII > (5171) http://myriascreen.com/ > (5171) c1(c(oc(n1)CCC)NCc1ccccc1)P(=O)(OCC)OCC > (5171) diethoxy{5-[benzylamino]-2-propyl(1,3-oxazol-4-yl)}phosphino-1-one > (5171) 6 > (5171) 4 > (5171) 8 > (5171) -4.24309587478638 > (5171) 2.45262169837952 > (5171) 4 > (5171) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 3.6300 -2.2400 0.0000 C 0 0 0 0 0 0 2.7000 -2.5900 0.0000 C 0 0 0 0 0 0 1.9300 -1.9500 0.0000 C 0 0 0 0 0 0 2.0900 -0.9700 0.0000 C 0 0 0 0 0 0 3.0300 -0.6200 0.0000 C 0 0 0 0 0 0 3.8000 -1.2500 0.0000 C 0 0 0 0 0 0 1.3300 -0.3300 0.0000 C 0 0 0 0 0 0 0.3900 -0.6800 0.0000 S 0 0 0 0 0 0 -0.4000 -0.0300 0.0000 C 0 0 0 0 0 0 -0.2200 0.9600 0.0000 C 0 0 0 0 0 0 -0.9900 1.5800 0.0000 C 0 0 0 0 0 0 -0.8200 2.5900 0.0000 O 0 0 0 0 0 0 -1.9300 1.2400 0.0000 N 0 0 0 0 0 0 -2.0900 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.1000 0.0000 C 0 0 0 0 0 0 -3.8000 0.5400 0.0000 C 0 0 0 0 0 0 -3.6300 1.5200 0.0000 C 0 0 0 0 0 0 -2.7000 1.8700 0.0000 C 0 0 0 0 0 0 -1.3300 -0.3800 0.0000 N 0 0 0 0 0 0 0.7300 1.3000 0.0000 C 0 0 0 0 0 0 1.5000 0.6700 0.0000 N 0 0 0 0 0 0 2.4300 1.0200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 19 1 0 10 11 1 0 10 20 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 2 0 21 22 1 0 M END > (5172) ST005013 > (5172) C16H13N3O2S > (5172) 311.364227294922 > (5172) > (5172) 65 > (5172) D > (5172) 8 > (5172) MyriaScreenII > (5172) http://myriascreen.com/ > (5172) c1ccc(CSc2nc3n(c(c2/C=N\O)=O)cccc3)cc1 > (5172) 3-((hydroxyimino)methyl)-2-(phenylmethylthio)-5-hydropyridino[1,2-a]pyrimidin- 4-one > (5172) 5 > (5172) 4 > (5172) 4 > (5172) -4.23118734359741 > (5172) 2.9658567905426 > (5172) 2 > (5172) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.7700 0.0000 C 0 0 0 0 0 0 -2.0200 -1.4700 0.0000 C 0 0 0 0 0 0 -2.9900 -1.1900 0.0000 C 0 0 0 0 0 0 -3.2400 -0.2100 0.0000 C 0 0 0 0 0 0 -2.5000 0.4700 0.0000 C 0 0 0 0 0 0 -1.5400 0.2000 0.0000 C 0 0 0 0 0 0 -0.8400 0.8900 0.0000 C 0 0 0 0 0 0 0.1200 0.6200 0.0000 C 0 0 0 0 0 0 0.9100 1.2500 0.0000 C 0 0 0 0 0 0 0.9100 2.2400 0.0000 O 0 0 0 0 0 0 1.7500 0.6700 0.0000 N 0 0 0 0 0 0 1.4200 -0.3300 0.0000 C 0 0 0 0 0 0 2.0000 -1.1700 0.0000 S 0 0 0 0 0 0 0.4300 -0.3300 0.0000 S 0 0 0 0 0 0 2.6900 0.9400 0.0000 C 0 0 0 0 0 0 3.0700 1.8400 0.0000 C 0 0 0 0 0 0 4.0600 1.9500 0.0000 C 0 0 0 0 0 0 4.4700 2.8500 0.0000 O 0 0 0 0 0 0 4.6700 1.1600 0.0000 O 0 0 0 0 0 0 -3.7000 -1.8700 0.0000 N 0 0 0 0 0 0 -3.5400 -2.8500 0.0000 O 0 0 0 0 0 0 -4.6700 -1.6900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 20 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 15 1 0 12 13 2 0 12 14 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 20 21 2 0 20 22 1 0 M CHG 2 20 1 22 -1 M END > (5173) ST005019 > (5173) C13H10N2O5S2 > (5173) 338.364868164063 > (5173) > (5173) 65 > (5173) E > (5173) 8 > (5173) MyriaScreenII > (5173) http://myriascreen.com/ > (5173) c1cc([N+]([O-])=O)ccc1/C=C1\C(N(C(S1)=S)CCC(=O)O)=O > (5173) 3-{5-[(4-nitrophenyl)methylene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}propanoic acid > (5173) 7 > (5173) 4 > (5173) 4 > (5173) -3.64759755134583 > (5173) 1.32845151424408 > (5173) 5 > (5173) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 -1.6100 1.1700 0.0000 C 0 0 0 0 0 0 -2.5400 0.8100 0.0000 C 0 0 0 0 0 0 -2.7000 -0.1800 0.0000 C 0 0 0 0 0 0 -3.6400 -0.5300 0.0000 C 0 0 0 0 0 0 -4.4100 0.0900 0.0000 C 0 0 0 0 0 0 -4.2400 1.0900 0.0000 C 0 0 0 0 0 0 -3.3100 1.4500 0.0000 C 0 0 0 0 0 0 -5.3500 -0.2500 0.0000 Cl 0 0 0 0 0 0 -1.9300 -0.8100 0.0000 Cl 0 0 0 0 0 0 -1.3500 2.1400 0.0000 N 0 0 0 0 0 0 -0.3400 2.1800 0.0000 N 0 0 0 0 0 0 0.0100 1.2400 0.0000 C 0 0 0 0 0 0 0.9800 0.9800 0.0000 S 0 0 0 0 0 0 1.6900 1.6800 0.0000 C 0 0 0 0 0 0 2.6600 1.4200 0.0000 C 0 0 0 0 0 0 3.3600 2.1400 0.0000 O 0 0 0 0 0 0 2.9100 0.4600 0.0000 N 0 0 0 0 0 0 2.2000 -0.2400 0.0000 C 0 0 0 0 0 0 2.4600 -1.2000 0.0000 C 0 0 0 0 0 0 3.4200 -1.4600 0.0000 C 0 0 0 0 0 0 3.6700 -2.4300 0.0000 C 0 0 0 0 0 0 3.8600 0.2000 0.0000 C 0 0 0 0 0 0 4.1200 -0.7600 0.0000 C 0 0 0 0 0 0 5.0900 -1.0300 0.0000 C 0 0 0 0 0 0 5.3500 -1.9900 0.0000 C 0 0 0 0 0 0 -0.7700 0.6200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 26 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 9 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 26 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (5174) ST005167 > (5174) C18H23Cl2N3O2S > (5174) 416.371032714844 > (5174) > (5174) 65 > (5174) F > (5174) 8 > (5174) MyriaScreenII > (5174) http://myriascreen.com/ > (5174) c1(oc(SCC(N(CCCC)CCCC)=O)nn1)c1c(cc(cc1)Cl)Cl > (5174) 2-[5-(2,4-dichlorophenyl)(1,3,4-oxadiazol-2-ylthio)]-N,N-dibutylacetamide > (5174) 5 > (5174) 4 > (5174) 10 > (5174) -5.56198453903198 > (5174) 5.79645776748657 > (5174) 2 > (5174) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.0800 1.1200 0.0000 C 0 0 0 0 0 0 -3.0100 0.7700 0.0000 C 0 0 0 0 0 0 -3.7900 1.4100 0.0000 C 0 0 0 0 0 0 -4.7200 1.0500 0.0000 C 0 0 0 0 0 0 -4.8900 0.0600 0.0000 C 0 0 0 0 0 0 -4.1100 -0.5800 0.0000 C 0 0 0 0 0 0 -3.1800 -0.2100 0.0000 C 0 0 0 0 0 0 -3.6200 2.4000 0.0000 O 0 0 0 0 0 0 -2.6900 2.7400 0.0000 C 0 0 0 0 0 0 -1.8200 2.0900 0.0000 N 0 0 0 0 0 0 -0.8200 2.1300 0.0000 N 0 0 0 0 0 0 -0.4600 1.2000 0.0000 C 0 0 0 0 0 0 0.5100 0.9300 0.0000 S 0 0 0 0 0 0 1.2300 1.6500 0.0000 C 0 0 0 0 0 0 2.1900 1.3800 0.0000 C 0 0 0 0 0 0 2.4400 0.4200 0.0000 O 0 0 0 0 0 0 3.4100 0.1500 0.0000 C 0 0 0 0 0 0 3.6700 -0.8000 0.0000 C 0 0 0 0 0 0 2.9600 -1.5100 0.0000 C 0 0 0 0 0 0 3.2100 -2.4700 0.0000 C 0 0 0 0 0 0 4.1700 -2.7400 0.0000 C 0 0 0 0 0 0 4.8900 -2.0300 0.0000 C 0 0 0 0 0 0 4.6200 -1.0600 0.0000 C 0 0 0 0 0 0 2.9000 2.0900 0.0000 O 0 0 0 0 0 0 -1.2400 0.5700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 25 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 25 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 24 2 0 16 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (5175) ST005168 > (5175) C18H16N2O4S > (5175) 356.402130126953 > (5175) > (5175) 65 > (5175) G > (5175) 8 > (5175) MyriaScreenII > (5175) http://myriascreen.com/ > (5175) c1(oc(SCC(=O)OCc2ccccc2)nn1)c1c(OC)cccc1 > (5175) phenylmethyl 2-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-ylthio]acetate > (5175) 6 > (5175) 4 > (5175) 7 > (5175) -4.77286195755005 > (5175) 4.00516128540039 > (5175) 4 > (5175) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.9700 -0.4200 0.0000 C 0 0 0 0 0 0 -0.0300 -0.4200 0.0000 C 0 0 0 0 0 0 -0.5400 -1.2700 0.0000 O 0 0 0 0 0 0 -1.5300 -1.2700 0.0000 C 0 0 0 0 0 0 -2.0300 -2.1400 0.0000 C 0 0 0 0 0 0 -3.0200 -2.1400 0.0000 C 0 0 0 0 0 0 -3.5400 -1.2700 0.0000 C 0 0 0 0 0 0 -3.0200 -0.4200 0.0000 C 0 0 0 0 0 0 -2.0300 -0.4200 0.0000 C 0 0 0 0 0 0 -4.5200 -1.2700 0.0000 Cl 0 0 0 0 0 0 -1.5000 -3.0400 0.0000 C 0 0 0 0 0 0 1.4700 -1.2700 0.0000 O 0 0 0 0 0 0 1.4700 0.4400 0.0000 N 0 0 0 0 0 0 2.4900 0.4400 0.0000 C 0 0 0 0 0 0 3.0200 1.3200 0.0000 C 0 0 0 0 0 0 4.0100 1.3200 0.0000 C 0 0 0 0 0 0 4.5200 2.1800 0.0000 C 0 0 0 0 0 0 4.0100 3.0400 0.0000 N 0 0 0 0 0 0 3.0200 3.0400 0.0000 C 0 0 0 0 0 0 2.5200 2.1800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 5 11 1 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (5176) ST005229 > (5176) C15H15ClN2O2 > (5176) 290.749084472656 > (5176) > (5176) 65 > (5176) H > (5176) 8 > (5176) MyriaScreenII > (5176) http://myriascreen.com/ > (5176) C(NCc1ccncc1)(=O)COc1c(cc(cc1)Cl)C > (5176) 2-(4-chloro-2-methylphenoxy)-N-(4-pyridylmethyl)acetamide > (5176) 4 > (5176) 4 > (5176) 4 > (5176) -3.93174457550049 > (5176) 2.32685852050781 > (5176) 2 > (5176) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.7500 0.8800 0.0000 C 0 0 0 0 0 0 -1.7500 0.8800 0.0000 C 0 0 0 0 0 0 -2.2500 1.7300 0.0000 C 0 0 0 0 0 0 -3.2500 1.7300 0.0000 N 0 0 0 0 0 0 -3.7500 0.8800 0.0000 C 0 0 0 0 0 0 -3.2500 0.0000 0.0000 C 0 0 0 0 0 0 -2.2500 0.0000 0.0000 N 0 0 0 0 0 0 -0.2500 1.7300 0.0000 O 0 0 0 0 0 0 -0.2500 0.0000 0.0000 N 0 0 0 0 0 0 0.7500 0.0000 0.0000 C 0 0 0 0 0 0 1.2500 -0.8600 0.0000 C 0 0 0 0 0 0 2.2500 -0.8400 0.0000 C 0 0 0 0 0 0 2.7500 0.0200 0.0000 C 0 0 0 0 0 0 3.7500 0.0200 0.0000 C 0 0 0 0 0 0 2.2500 0.8800 0.0000 C 0 0 0 0 0 0 1.2500 0.8800 0.0000 C 0 0 0 0 0 0 0.7500 -1.7300 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 9 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 11 17 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 M END > (5177) ST005314 > (5177) C12H10BrN3O > (5177) 292.135009765625 > (5177) > (5177) 65 > (5177) A > (5177) 9 > (5177) MyriaScreenII > (5177) http://myriascreen.com/ > (5177) C(Nc1c(cc(cc1)C)Br)(c1nccnc1)=O > (5177) N-(2-bromo-4-methylphenyl)pyrazin-2-ylcarboxamide > (5177) 4 > (5177) 4 > (5177) 1 > (5177) -3.59414839744568 > (5177) 2.00625586509705 > (5177) 1 > (5177) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.1500 -0.0400 0.0000 C 0 0 0 0 0 0 0.1000 0.9700 0.0000 C 0 0 0 0 0 0 1.0300 1.3200 0.0000 C 0 0 0 0 0 0 1.6500 0.5400 0.0000 C 0 0 0 0 0 0 2.6400 0.6800 0.0000 C 0 0 0 0 0 0 3.0300 1.6100 0.0000 C 0 0 0 0 0 0 4.0400 1.7500 0.0000 C 0 0 0 0 0 0 2.3900 2.4000 0.0000 C 0 0 0 0 0 0 1.4000 2.2600 0.0000 C 0 0 0 0 0 0 1.1000 -0.3100 0.0000 S 0 0 0 0 0 0 -0.7400 1.5200 0.0000 C 0 0 0 0 0 0 -1.6400 1.0800 0.0000 O 0 0 0 0 0 0 -2.4800 1.6300 0.0000 C 0 0 0 0 0 0 -0.6900 2.5200 0.0000 O 0 0 0 0 0 0 -0.6400 -0.6600 0.0000 N 0 0 0 0 0 0 -1.5700 -0.3100 0.0000 C 0 0 0 0 0 0 -2.3400 -0.9300 0.0000 C 0 0 0 0 0 0 -2.1900 -1.9200 0.0000 C 0 0 0 0 0 0 -2.9600 -2.5200 0.0000 C 0 0 0 0 0 0 -3.8900 -2.1600 0.0000 C 0 0 0 0 0 0 -4.0400 -1.1800 0.0000 C 0 0 0 0 0 0 -3.2600 -0.5500 0.0000 C 0 0 0 0 0 0 -1.2800 -2.2900 0.0000 Cl 0 0 0 0 0 0 -1.7100 0.7000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 10 1 0 1 15 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 11 12 1 0 11 14 2 0 12 13 1 0 15 16 1 0 16 17 1 0 16 24 2 0 17 18 1 0 17 22 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (5178) ST005363 > (5178) C18H18ClNO3S > (5178) 363.864562988281 > (5178) > (5178) 65 > (5178) B > (5178) 9 > (5178) MyriaScreenII > (5178) http://myriascreen.com/ > (5178) c1(c(c2CCC(Cc2s1)C)C(=O)OC)NC(c1c(Cl)cccc1)=O > (5178) methyl 2-[(2-chlorophenyl)carbonylamino]-6-methyl-4,5,6,7-tetrahydrobenzo[b]th iophene-3-carboxylate > (5178) 4 > (5178) 4 > (5178) 3 > (5178) -5.21048164367676 > (5178) 5.67528629302979 > (5178) 3 > (5178) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.1900 1.2300 0.0000 C 0 0 0 0 0 0 0.7700 0.4200 0.0000 C 0 0 0 0 0 0 1.7200 0.7400 0.0000 C 0 0 0 0 0 0 1.7200 1.7200 0.0000 C 0 0 0 0 0 0 2.5900 2.2200 0.0000 C 0 0 0 0 0 0 3.4600 1.7200 0.0000 C 0 0 0 0 0 0 4.3400 2.2100 0.0000 C 0 0 0 0 0 0 3.4600 0.7400 0.0000 C 0 0 0 0 0 0 2.5900 0.2300 0.0000 C 0 0 0 0 0 0 0.7700 2.0300 0.0000 S 0 0 0 0 0 0 0.4600 -0.5300 0.0000 C 0 0 0 0 0 0 1.1100 -1.2700 0.0000 O 0 0 0 0 0 0 0.8000 -2.2300 0.0000 C 0 0 0 0 0 0 1.4700 -2.9700 0.0000 C 0 0 0 0 0 0 -0.5100 -0.7500 0.0000 O 0 0 0 0 0 0 -0.8300 1.2300 0.0000 N 0 0 0 0 0 0 -1.3100 2.1000 0.0000 C 0 0 0 0 0 0 -2.3200 2.1000 0.0000 C 0 0 0 0 0 0 -2.8200 1.2300 0.0000 C 0 0 0 0 0 0 -3.8400 1.2300 0.0000 C 0 0 0 0 0 0 -4.3400 0.3700 0.0000 C 0 0 0 0 0 0 -4.3200 2.1000 0.0000 C 0 0 0 0 0 0 -3.8400 2.9700 0.0000 C 0 0 0 0 0 0 -2.8200 2.9700 0.0000 C 0 0 0 0 0 0 -0.8300 2.9700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 10 1 0 1 16 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 1 0 16 17 1 0 17 18 1 0 17 25 2 0 18 19 1 0 18 24 2 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 M END > (5179) ST005423 > (5179) C20H23NO3S > (5179) 357.473571777344 > (5179) > (5179) 65 > (5179) C > (5179) 9 > (5179) MyriaScreenII > (5179) http://myriascreen.com/ > (5179) c1(c(c2CCC(Cc2s1)C)C(=O)OCC)NC(c1cc(C)ccc1)=O > (5179) ethyl 6-methyl-2-[(3-methylphenyl)carbonylamino]-4,5,6,7-tetrahydrobenzo[b]thi ophene-3-carboxylate > (5179) 4 > (5179) 3 > (5179) 4 > (5179) -5.4756441116333 > (5179) 6.29405546188354 > (5179) 3 > (5179) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.2900 0.7200 0.0000 C 0 0 0 0 0 0 0.7400 0.9600 0.0000 C 0 0 0 0 0 0 1.4100 0.1700 0.0000 O 0 0 0 0 0 0 1.0700 1.8800 0.0000 N 0 0 0 0 0 0 2.0600 2.0900 0.0000 C 0 0 0 0 0 0 2.4000 3.0400 0.0000 C 0 0 0 0 0 0 2.7300 1.3100 0.0000 C 0 0 0 0 0 0 -0.5200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.5100 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7600 -1.4600 0.0000 C 0 0 0 0 0 0 -1.2100 -2.3100 0.0000 C 0 0 0 0 0 0 -1.8400 -3.0800 0.0000 C 0 0 0 0 0 0 -2.7300 -2.7100 0.0000 C 0 0 0 0 0 0 -2.6900 -1.7200 0.0000 S 0 0 0 0 0 0 -2.2100 0.2000 0.0000 N 0 0 0 0 0 0 -1.9500 1.1600 0.0000 C 0 0 0 0 0 0 -0.9900 1.4200 0.0000 C 0 0 0 0 0 0 -0.7300 2.3900 0.0000 C 0 0 0 0 0 0 -1.4400 3.0800 0.0000 C 0 0 0 0 0 0 -2.4300 2.8000 0.0000 C 0 0 0 0 0 0 -2.6500 1.8800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 17 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 8 9 2 0 9 10 1 0 9 15 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (5180) ST005461 > (5180) C17H16N2OS > (5180) 296.392913818359 > (5180) > (5180) 65 > (5180) D > (5180) 9 > (5180) MyriaScreenII > (5180) http://myriascreen.com/ > (5180) c1(C(NC(C)C)=O)cc(c2sccc2)nc2c1cccc2 > (5180) N-(methylethyl)(2-(2-thienyl)(4-quinolyl))carboxamide > (5180) 3 > (5180) 4 > (5180) 3 > (5180) -4.72812986373901 > (5180) 4.51205921173096 > (5180) 1 > (5180) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -1.1000 0.6000 0.0000 C 0 0 0 0 0 0 -0.0500 0.8200 0.0000 C 0 0 0 0 0 0 0.5900 0.1000 0.0000 O 0 0 0 0 0 0 0.2500 1.7800 0.0000 N 0 0 0 0 0 0 1.2500 2.0100 0.0000 C 0 0 0 0 0 0 1.9000 1.2900 0.0000 C 0 0 0 0 0 0 2.8900 1.5200 0.0000 C 0 0 0 0 0 0 3.2100 2.4400 0.0000 C 0 0 0 0 0 0 2.5100 3.1600 0.0000 C 0 0 0 0 0 0 1.5500 2.9500 0.0000 C 0 0 0 0 0 0 3.6200 0.7900 0.0000 O 0 0 0 0 0 0 3.3600 -0.1700 0.0000 C 0 0 0 0 0 0 -1.3600 -0.3600 0.0000 C 0 0 0 0 0 0 -2.3200 -0.5900 0.0000 C 0 0 0 0 0 0 -2.5800 -1.5500 0.0000 C 0 0 0 0 0 0 -2.0600 -2.4000 0.0000 C 0 0 0 0 0 0 -2.7000 -3.1600 0.0000 C 0 0 0 0 0 0 -3.6200 -2.8200 0.0000 C 0 0 0 0 0 0 -3.5400 -1.7700 0.0000 S 0 0 0 0 0 0 -3.0100 0.1400 0.0000 N 0 0 0 0 0 0 -2.7400 1.1000 0.0000 C 0 0 0 0 0 0 -1.7800 1.3200 0.0000 C 0 0 0 0 0 0 -1.5100 2.2900 0.0000 C 0 0 0 0 0 0 -2.2000 3.0200 0.0000 C 0 0 0 0 0 0 -3.1600 2.7800 0.0000 C 0 0 0 0 0 0 -3.4300 1.8200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 22 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 7 11 1 0 8 9 2 0 9 10 1 0 11 12 1 0 13 14 2 0 14 15 1 0 14 20 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 2 0 21 22 1 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (5181) ST005472 > (5181) C21H16N2O2S > (5181) 360.436309814453 > (5181) > (5181) 65 > (5181) E > (5181) 9 > (5181) MyriaScreenII > (5181) http://myriascreen.com/ > (5181) c1(C(Nc2cc(OC)ccc2)=O)cc(c2sccc2)nc2c1cccc2 > (5181) N-(3-methoxyphenyl)(2-(2-thienyl)(4-quinolyl))carboxamide > (5181) 4 > (5181) 4 > (5181) 3 > (5181) -5.1794605255127 > (5181) 5.08992052078247 > (5181) 2 > (5181) 1 $$$$ 12131116032D http://www.chemnavigator.com 8 8 0 0 0 0 0 0 0 0999 V2000 -1.7700 -0.8500 0.0000 C 0 0 0 0 0 0 -0.8200 -0.5700 0.0000 C 0 0 0 0 0 0 -0.5200 0.3800 0.0000 C 0 0 0 0 0 0 -1.0900 1.1700 0.0000 C 0 0 0 0 0 0 0.4800 0.3800 0.0000 N 0 0 0 0 0 0 0.8200 -0.5700 0.0000 C 0 0 0 0 0 0 1.7700 -0.8400 0.0000 N 0 0 0 0 0 0 0.0000 -1.1700 0.0000 S 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 8 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 M END > (5182) ST005599 > (5182) C5H8N2S > (5182) 128.197998046875 > (5182) > (5182) 65 > (5182) F > (5182) 9 > (5182) MyriaScreenII > (5182) http://myriascreen.com/ > (5182) Cc1c(nc(s1)N)C > (5182) 4,5-dimethyl-1,3-thiazole-2-ylamine > (5182) 2 > (5182) 4 > (5182) 0 > (5182) -2.84914040565491 > (5182) 1.57959353923798 > (5182) 0 > (5182) 2 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 0.1100 -0.2200 0.0000 C 0 0 0 0 0 0 -0.1900 0.7000 0.0000 C 0 0 0 0 0 0 -1.1900 0.7000 0.0000 C 0 0 0 0 0 0 -1.8200 1.5100 0.0000 C 0 0 0 0 0 0 -1.4900 -0.2500 0.0000 N 0 0 0 0 0 0 -0.6700 -0.8100 0.0000 N 0 0 0 0 0 0 1.1100 -0.5300 0.0000 N 0 0 0 0 0 0 1.3200 -1.5100 0.0000 O 0 0 0 0 0 0 1.8200 0.1600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 7 1 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 7 8 1 0 7 9 2 0 M CHG 2 7 1 8 -1 M END > (5183) ST005620 > (5183) C4H5N3O2 > (5183) 127.102722167969 > (5183) > (5183) 65 > (5183) G > (5183) 9 > (5183) MyriaScreenII > (5183) http://myriascreen.com/ > (5183) c1([N+]([O-])=O)cc(C)n[nH]1 > (5183) 3-methyl-5-nitropyrazole > (5183) 5 > (5183) 4 > (5183) 0 > (5183) -2.47931909561157 > (5183) 0.693459928035736 > (5183) 2 > (5183) 1 $$$$ 12131116032D http://www.chemnavigator.com 8 8 0 0 0 0 0 0 0 0999 V2000 -1.4500 1.1700 0.0000 C 0 0 0 0 0 0 -0.8100 0.3500 0.0000 C 0 0 0 0 0 0 0.2000 0.3500 0.0000 C 0 0 0 0 0 0 0.5000 -0.5800 0.0000 C 0 0 0 0 0 0 1.4500 -0.8800 0.0000 C 0 0 0 0 0 0 -0.2900 -1.1700 0.0000 N 0 0 0 0 0 0 -1.1100 -0.6000 0.0000 N 0 0 0 0 0 0 0.7900 1.1400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 8 1 0 4 5 1 0 4 6 1 0 6 7 1 0 M END > (5184) ST005622 > (5184) C5H7ClN2 > (5184) 130.576766967773 > (5184) > (5184) 65 > (5184) H > (5184) 9 > (5184) MyriaScreenII > (5184) http://myriascreen.com/ > (5184) Cc1c(Cl)c([nH]n1)C > (5184) 4-chloro-3,5-dimethylpyrazole > (5184) 2 > (5184) 4 > (5184) 0 > (5184) -2.88546824455261 > (5184) 1.80385899543762 > (5184) 0 > (5184) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.7400 0.0400 0.0000 C 0 0 0 0 0 0 -1.7600 0.0700 0.0000 C 0 0 0 0 0 0 -2.2600 -0.8000 0.0000 C 0 0 0 0 0 0 -3.2500 -0.8000 0.0000 C 0 0 0 0 0 0 -3.7500 0.0700 0.0000 C 0 0 0 0 0 0 -3.2500 0.9300 0.0000 C 0 0 0 0 0 0 -2.2600 0.9300 0.0000 C 0 0 0 0 0 0 -0.2400 0.9100 0.0000 O 0 0 0 0 0 0 -0.2800 -0.8200 0.0000 N 0 0 0 0 0 0 0.7200 -0.8500 0.0000 C 0 0 0 0 0 0 1.2200 0.0200 0.0000 C 0 0 0 0 0 0 2.2500 0.0200 0.0000 C 0 0 0 0 0 0 2.7500 0.8700 0.0000 C 0 0 0 0 0 0 3.7500 0.8500 0.0000 C 0 0 0 0 0 0 2.2800 1.7300 0.0000 O 0 0 0 0 0 0 2.7400 -0.8500 0.0000 C 0 0 0 0 0 0 2.2500 -1.7100 0.0000 C 0 0 0 0 0 0 1.2200 -1.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 9 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 9 10 1 0 10 11 1 0 10 18 2 0 11 12 2 0 12 13 1 0 12 16 1 0 13 14 1 0 13 15 2 0 16 17 2 0 17 18 1 0 M END > (5185) ST005641 > (5185) C15H19NO2 > (5185) 245.321395874023 > (5185) > (5185) 65 > (5185) A > (5185) 10 > (5185) MyriaScreenII > (5185) http://myriascreen.com/ > (5185) C(Nc1cc(C(=O)C)ccc1)(=O)C1CCCCC1 > (5185) N-(3-acetylphenyl)cyclohexylcarboxamide > (5185) 3 > (5185) 4 > (5185) 2 > (5185) -4.3325777053833 > (5185) 4.23720216751099 > (5185) 2 > (5185) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.8500 1.0000 0.0000 C 0 0 0 0 0 0 0.0200 0.5000 0.0000 C 0 0 0 0 0 0 0.0200 -0.4900 0.0000 C 0 0 0 0 0 0 0.8700 -0.9800 0.0000 C 0 0 0 0 0 0 1.7300 -0.4700 0.0000 C 0 0 0 0 0 0 2.6100 -0.9400 0.0000 C 0 0 0 0 0 0 2.6400 -1.9500 0.0000 C 0 0 0 0 0 0 1.7700 -2.4800 0.0000 C 0 0 0 0 0 0 0.8900 -1.9900 0.0000 C 0 0 0 0 0 0 3.4700 -0.4200 0.0000 O 0 0 0 0 0 0 -0.8500 -0.9800 0.0000 N 0 0 0 0 0 0 -1.7300 -0.4900 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.5900 1.0000 0.0000 C 0 0 0 0 0 0 -3.4700 0.5000 0.0000 C 0 0 0 0 0 0 -3.4700 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5900 -0.9800 0.0000 C 0 0 0 0 0 0 -0.8500 1.9800 0.0000 C 0 0 0 0 0 0 0.0300 2.4000 0.0000 O 0 0 0 0 0 0 -1.7400 2.4800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 18 1 0 2 3 2 0 3 4 1 0 3 11 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 2 0 8 9 1 0 11 12 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 1 0 18 20 2 0 M END > (5186) ST005686 > (5186) C16H11NO3 > (5186) 265.268280029297 > (5186) > (5186) 65 > (5186) B > (5186) 10 > (5186) MyriaScreenII > (5186) http://myriascreen.com/ > (5186) c1(cc(c2cc(O)ccc2)nc2c1cccc2)C(=O)O > (5186) 2-(3-hydroxyphenyl)quinoline-4-carboxylic acid > (5186) 4 > (5186) 4 > (5186) 4 > (5186) -4.09124374389648 > (5186) 3.80506443977356 > (5186) 3 > (5186) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -1.3000 -1.7600 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2600 0.0000 C 0 0 0 0 0 0 -3.0200 -1.7600 0.0000 C 0 0 0 0 0 0 -3.0200 -2.7800 0.0000 C 0 0 0 0 0 0 -3.8700 -3.2700 0.0000 C 0 0 0 0 0 0 -4.7500 -2.7500 0.0000 C 0 0 0 0 0 0 -4.7400 -1.7700 0.0000 C 0 0 0 0 0 0 -3.8900 -1.2700 0.0000 C 0 0 0 0 0 0 -2.1600 -0.2600 0.0000 C 0 0 0 0 0 0 -1.3100 0.2600 0.0000 C 0 0 0 0 0 0 -1.3100 1.2400 0.0000 C 0 0 0 0 0 0 -2.1700 1.7600 0.0000 C 0 0 0 0 0 0 -3.0400 1.2600 0.0000 C 0 0 0 0 0 0 -3.0300 0.2400 0.0000 C 0 0 0 0 0 0 -0.4500 -1.2600 0.0000 N 0 0 0 0 0 0 0.4200 -1.7400 0.0000 C 0 0 0 0 0 0 1.2800 -1.2100 0.0000 C 0 0 0 0 0 0 2.1700 -1.6800 0.0000 O 0 0 0 0 0 0 3.0500 -1.1300 0.0000 C 0 0 0 0 0 0 3.0200 -0.1200 0.0000 C 0 0 0 0 0 0 3.8700 0.3600 0.0000 C 0 0 0 0 0 0 4.7300 -0.1100 0.0000 C 0 0 0 0 0 0 4.7800 -1.0800 0.0000 C 0 0 0 0 0 0 3.9000 -1.6300 0.0000 C 0 0 0 0 0 0 3.8300 1.3700 0.0000 O 0 0 0 0 0 0 4.6700 1.9100 0.0000 C 0 0 0 0 0 0 -1.3000 -2.7700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 27 2 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 21 25 1 0 22 23 1 0 23 24 2 0 25 26 1 0 M END > (5187) ST005859 > (5187) C23H23NO3 > (5187) 361.440551757813 > (5187) > (5187) 65 > (5187) C > (5187) 10 > (5187) MyriaScreenII > (5187) http://myriascreen.com/ > (5187) C(C(c1ccccc1)c1ccccc1)(=O)NCCOc1cc(OC)ccc1 > (5187) N-[2-(3-methoxyphenoxy)ethyl]-2,2-diphenylacetamide > (5187) 4 > (5187) 3 > (5187) 6 > (5187) -5.63945388793945 > (5187) 6.50938510894775 > (5187) 3 > (5187) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 2.9200 0.2600 0.0000 C 0 0 0 0 0 0 2.9200 -0.7600 0.0000 C 0 0 0 0 0 0 2.0600 -1.2400 0.0000 C 0 0 0 0 0 0 1.1900 -0.7600 0.0000 C 0 0 0 0 0 0 0.3300 -1.2400 0.0000 C 0 0 0 0 0 0 0.3300 -2.2500 0.0000 O 0 0 0 0 0 0 -0.5500 -0.7600 0.0000 N 0 0 0 0 0 0 -1.4000 -1.2400 0.0000 C 0 0 0 0 0 0 -2.2900 -0.7600 0.0000 C 0 0 0 0 0 0 -2.3000 0.2600 0.0000 C 0 0 0 0 0 0 -3.2500 0.5600 0.0000 C 0 0 0 0 0 0 -3.8200 -0.2300 0.0000 C 0 0 0 0 0 0 -3.2500 -1.0600 0.0000 O 0 0 0 0 0 0 1.1900 0.2600 0.0000 C 0 0 0 0 0 0 2.0600 0.7500 0.0000 C 0 0 0 0 0 0 2.0600 1.7600 0.0000 O 0 0 0 0 0 0 2.9200 2.2500 0.0000 C 0 0 0 0 0 0 3.8000 -1.2400 0.0000 O 0 0 0 0 0 0 3.8200 -2.2500 0.0000 C 0 0 0 0 0 0 3.8000 0.7700 0.0000 O 0 0 0 0 0 0 4.6700 0.2900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 20 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 20 21 1 0 M END > (5188) ST005860 > (5188) C15H17NO5 > (5188) 291.3037109375 > (5188) > (5188) 65 > (5188) D > (5188) 10 > (5188) MyriaScreenII > (5188) http://myriascreen.com/ > (5188) c1(c(cc(cc1OC)C(NCc1occc1)=O)OC)OC > (5188) N-(2-furylmethyl)(3,4,5-trimethoxyphenyl)carboxamide > (5188) 6 > (5188) 4 > (5188) 4 > (5188) -3.83443713188171 > (5188) 2.22031044960022 > (5188) 5 > (5188) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.1500 -0.0100 0.0000 C 0 0 0 0 0 0 -1.1500 -0.0100 0.0000 C 0 0 0 0 0 0 -1.6700 -0.8900 0.0000 C 0 0 0 0 0 0 -1.1600 -1.7500 0.0000 C 0 0 0 0 0 0 -1.6400 -2.6200 0.0000 C 0 0 0 0 0 0 -2.6700 -2.6200 0.0000 C 0 0 0 0 0 0 -3.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6700 -0.8900 0.0000 C 0 0 0 0 0 0 -1.6400 0.8800 0.0000 C 0 0 0 0 0 0 -2.6500 0.8800 0.0000 C 0 0 0 0 0 0 -3.1300 1.7600 0.0000 C 0 0 0 0 0 0 -2.6300 2.6200 0.0000 C 0 0 0 0 0 0 -1.6400 2.6200 0.0000 C 0 0 0 0 0 0 -1.1400 1.7300 0.0000 C 0 0 0 0 0 0 0.3400 0.8400 0.0000 O 0 0 0 0 0 0 0.3400 -0.8900 0.0000 N 0 0 0 0 0 0 1.3400 -0.9100 0.0000 C 0 0 0 0 0 0 1.8500 -0.0500 0.0000 C 0 0 0 0 0 0 1.5600 0.8900 0.0000 C 0 0 0 0 0 0 2.4100 1.4500 0.0000 C 0 0 0 0 0 0 3.1700 0.8400 0.0000 C 0 0 0 0 0 0 2.8500 -0.0800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 16 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 22 1 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (5189) ST005861 > (5189) C19H17NO2 > (5189) 291.349517822266 > (5189) > (5189) 65 > (5189) E > (5189) 10 > (5189) MyriaScreenII > (5189) http://myriascreen.com/ > (5189) C(NCc1occc1)(C(c1ccccc1)c1ccccc1)=O > (5189) N-(2-furylmethyl)-2,2-diphenylacetamide > (5189) 3 > (5189) 4 > (5189) 3 > (5189) -5.00625801086426 > (5189) 5.56041717529297 > (5189) 2 > (5189) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 2.1600 0.5000 0.0000 C 0 0 0 0 0 0 1.3100 0.9900 0.0000 N 0 0 0 0 0 0 0.4400 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.9900 0.0000 C 0 0 0 0 0 0 -1.2900 0.5000 0.0000 O 0 0 0 0 0 0 -2.1600 0.9900 0.0000 C 0 0 0 0 0 0 -2.1600 2.0000 0.0000 C 0 0 0 0 0 0 -3.0100 2.5000 0.0000 C 0 0 0 0 0 0 -3.9000 2.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.9900 0.0000 C 0 0 0 0 0 0 -3.0200 0.5000 0.0000 C 0 0 0 0 0 0 3.0200 0.9900 0.0000 O 0 0 0 0 0 0 3.0200 -1.0000 0.0000 C 0 0 0 0 0 0 3.0200 -2.0000 0.0000 C 0 0 0 0 0 0 2.1600 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 I 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 18 2 0 2 3 1 0 2 13 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (5190) ST005901 > (5190) C15H14INO2 > (5190) 367.186157226563 > (5190) > (5190) 65 > (5190) F > (5190) 10 > (5190) MyriaScreenII > (5190) http://myriascreen.com/ > (5190) c1(C(=O)NCCOc2ccccc2)c(I)cccc1 > (5190) (2-iodophenyl)-N-(2-phenoxyethyl)carboxamide > (5190) 3 > (5190) 4 > (5190) 4 > (5190) -4.73581743240356 > (5190) 4.84642648696899 > (5190) 2 > (5190) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 2.5100 -0.4300 0.0000 C 0 0 0 0 0 0 1.9900 0.4200 0.0000 C 0 0 0 0 0 0 2.5100 1.2800 0.0000 O 0 0 0 0 0 0 1.0000 0.4200 0.0000 N 0 0 0 0 0 0 0.4900 1.2800 0.0000 C 0 0 0 0 0 0 -0.5200 1.2800 0.0000 C 0 0 0 0 0 0 -1.0000 0.4200 0.0000 C 0 0 0 0 0 0 -2.0200 0.4200 0.0000 C 0 0 0 0 0 0 -2.5100 1.2800 0.0000 C 0 0 0 0 0 0 -2.0200 2.1500 0.0000 C 0 0 0 0 0 0 -1.0000 2.1500 0.0000 C 0 0 0 0 0 0 -3.5200 1.2800 0.0000 C 0 0 0 0 0 0 -4.0000 0.4200 0.0000 C 0 0 0 0 0 0 -4.0000 2.1500 0.0000 C 0 0 0 0 0 0 1.9900 -1.2900 0.0000 C 0 0 0 0 0 0 2.5100 -2.1500 0.0000 C 0 0 0 0 0 0 3.5100 -2.1500 0.0000 C 0 0 0 0 0 0 4.0000 -1.2900 0.0000 C 0 0 0 0 0 0 3.5100 -0.4300 0.0000 C 0 0 0 0 0 0 1.0000 -1.2900 0.0000 I 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 19 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 14 1 0 15 16 1 0 15 20 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (5191) ST005904 > (5191) C17H18INO > (5191) 379.240539550781 > (5191) > (5191) 65 > (5191) G > (5191) 10 > (5191) MyriaScreenII > (5191) http://myriascreen.com/ > (5191) c1(C(NCc2ccc(cc2)C(C)C)=O)c(I)cccc1 > (5191) (2-iodophenyl)-N-{[4-(methylethyl)phenyl]methyl}carboxamide > (5191) 2 > (5191) 3 > (5191) 2 > (5191) -5.27847528457642 > (5191) 6.22276258468628 > (5191) 1 > (5191) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 0.4400 -0.2100 0.0000 C 0 0 0 0 0 0 1.3000 0.3100 0.0000 C 0 0 0 0 0 0 1.3000 1.2900 0.0000 C 0 0 0 0 0 0 2.1700 1.8000 0.0000 C 0 0 0 0 0 0 3.0300 1.2900 0.0000 C 0 0 0 0 0 0 3.9000 1.8000 0.0000 C 0 0 0 0 0 0 3.4000 2.6800 0.0000 C 0 0 0 0 0 0 4.4300 0.9400 0.0000 C 0 0 0 0 0 0 4.7800 2.3300 0.0000 C 0 0 0 0 0 0 3.0300 0.3100 0.0000 C 0 0 0 0 0 0 2.1700 -0.2100 0.0000 C 0 0 0 0 0 0 -0.4300 0.3100 0.0000 O 0 0 0 0 0 0 0.4400 -1.1800 0.0000 N 0 0 0 0 0 0 -0.4300 -1.7000 0.0000 C 0 0 0 0 0 0 -1.3100 -1.1800 0.0000 C 0 0 0 0 0 0 -2.1700 -1.6700 0.0000 C 0 0 0 0 0 0 -3.0300 -1.1800 0.0000 C 0 0 0 0 0 0 -3.0300 -0.1700 0.0000 C 0 0 0 0 0 0 -2.1700 0.3100 0.0000 C 0 0 0 0 0 0 -1.3100 -0.1700 0.0000 C 0 0 0 0 0 0 -3.9100 0.3100 0.0000 O 0 0 0 0 0 0 -4.7800 -0.1700 0.0000 C 0 0 0 0 0 0 -0.4300 -2.6800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 1 0 6 8 1 0 6 9 1 0 10 11 2 0 13 14 1 0 14 15 1 0 14 23 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 M END > (5192) ST005913 > (5192) C20H25NO2 > (5192) 311.424041748047 > (5192) > (5192) 65 > (5192) H > (5192) 10 > (5192) MyriaScreenII > (5192) http://myriascreen.com/ > (5192) C(NC(c1ccc(cc1)OC)C)(c1ccc(C(C)(C)C)cc1)=O > (5192) [4-(tert-butyl)phenyl]-N-[(4-methoxyphenyl)ethyl]carboxamide > (5192) 3 > (5192) 3 > (5192) 1 > (5192) -5.27068614959717 > (5192) 6.02997398376465 > (5192) 2 > (5192) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -4.7100 0.0200 0.0000 C 0 0 0 0 0 0 -4.7100 0.9900 0.0000 C 0 0 0 0 0 0 -3.8400 1.4900 0.0000 C 0 0 0 0 0 0 -3.0100 0.9900 0.0000 C 0 0 0 0 0 0 -3.0100 0.0200 0.0000 C 0 0 0 0 0 0 -3.8400 -0.5200 0.0000 C 0 0 0 0 0 0 -2.1500 -0.5200 0.0000 O 0 0 0 0 0 0 -1.2800 0.0200 0.0000 C 0 0 0 0 0 0 -0.4200 -0.5200 0.0000 C 0 0 0 0 0 0 0.4400 0.0200 0.0000 N 0 0 0 0 0 0 1.2800 -0.5200 0.0000 C 0 0 0 0 0 0 2.1400 0.0200 0.0000 C 0 0 0 0 0 0 3.0000 -0.5200 0.0000 C 0 0 0 0 0 0 3.8700 0.0200 0.0000 C 0 0 0 0 0 0 4.7300 -0.4700 0.0000 C 0 0 0 0 0 0 5.6000 0.0200 0.0000 C 0 0 0 0 0 0 5.6000 1.0100 0.0000 C 0 0 0 0 0 0 4.7300 1.4900 0.0000 C 0 0 0 0 0 0 3.8700 1.0100 0.0000 C 0 0 0 0 0 0 1.2800 -1.4900 0.0000 O 0 0 0 0 0 0 -5.6000 1.4900 0.0000 C 0 0 0 0 0 0 -5.6000 -0.5200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (5193) ST005914 > (5193) C19H23NO2 > (5193) 297.397155761719 > (5193) > (5193) 65 > (5193) A > (5193) 11 > (5193) MyriaScreenII > (5193) http://myriascreen.com/ > (5193) c1(c(ccc(c1)OCCNC(=O)CCc1ccccc1)C)C > (5193) N-[2-(3,4-dimethylphenoxy)ethyl]-3-phenylpropanamide > (5193) 3 > (5193) 4 > (5193) 6 > (5193) -4.73764944076538 > (5193) 4.42531824111938 > (5193) 2 > (5193) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.4300 -1.7700 0.0000 C 0 0 0 0 0 0 -1.4300 -0.7700 0.0000 C 0 0 0 0 0 0 -0.5400 -0.2700 0.0000 C 0 0 0 0 0 0 -0.5400 0.7400 0.0000 N 0 0 0 0 0 0 0.3300 1.2300 0.0000 C 0 0 0 0 0 0 1.2000 0.7400 0.0000 C 0 0 0 0 0 0 1.2000 -0.2700 0.0000 C 0 0 0 0 0 0 2.0600 -0.7700 0.0000 C 0 0 0 0 0 0 2.9200 -0.2700 0.0000 C 0 0 0 0 0 0 2.9200 0.7400 0.0000 C 0 0 0 0 0 0 2.0600 1.2300 0.0000 C 0 0 0 0 0 0 3.8100 1.2300 0.0000 N 0 0 0 0 0 0 3.8400 2.2700 0.0000 O 0 0 0 0 0 0 4.6800 0.7400 0.0000 O 0 0 0 0 0 0 2.0600 -1.7700 0.0000 N 0 0 0 0 0 0 2.9200 -2.2700 0.0000 O 0 0 0 0 0 0 1.1700 -2.2700 0.0000 O 0 0 0 0 0 0 0.3300 2.1800 0.0000 O 0 0 0 0 0 0 -2.3200 -0.2700 0.0000 C 0 0 0 0 0 0 -3.1800 -0.7700 0.0000 C 0 0 0 0 0 0 -3.1800 -1.7700 0.0000 C 0 0 0 0 0 0 -2.3200 -2.2700 0.0000 C 0 0 0 0 0 0 -4.1200 -2.0700 0.0000 O 0 0 0 0 0 0 -4.6800 -1.2700 0.0000 C 0 0 0 0 0 0 -4.1200 -0.4700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 22 2 0 2 3 1 0 2 19 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 18 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 8 15 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 14 1 0 15 16 2 0 15 17 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 M CHG 4 12 1 14 -1 15 1 17 -1 M END > (5194) ST005937 > (5194) C15H11N3O7 > (5194) 345.268371582031 > (5194) > (5194) 65 > (5194) B > (5194) 11 > (5194) MyriaScreenII > (5194) http://myriascreen.com/ > (5194) c1cc2OCOc2cc1CNC(c1cc([N+]([O-])=O)cc([N+]([O-])=O)c1)=O > (5194) N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)(3,5-dinitrophenyl)carboxamide > (5194) 10 > (5194) 4 > (5194) 2 > (5194) -3.94621753692627 > (5194) 2.3617205619812 > (5194) 7 > (5194) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 2.5300 0.4200 0.0000 C 0 0 0 0 0 0 1.9900 -0.4400 0.0000 C 0 0 0 0 0 0 2.4700 -1.2900 0.0000 C 0 0 0 0 0 0 3.4900 -1.3500 0.0000 C 0 0 0 0 0 0 4.0100 -0.4900 0.0000 C 0 0 0 0 0 0 3.5300 0.4100 0.0000 C 0 0 0 0 0 0 3.9500 -2.1900 0.0000 Cl 0 0 0 0 0 0 0.9900 -0.4100 0.0000 Cl 0 0 0 0 0 0 2.0400 1.2900 0.0000 C 0 0 0 0 0 0 1.0200 1.2900 0.0000 N 0 0 0 0 0 0 0.5200 0.4200 0.0000 C 0 0 0 0 0 0 -0.4800 0.4200 0.0000 C 0 0 0 0 0 0 -0.9800 -0.4400 0.0000 O 0 0 0 0 0 0 -1.9900 -0.4400 0.0000 C 0 0 0 0 0 0 -2.5200 0.4400 0.0000 C 0 0 0 0 0 0 -3.4800 0.4300 0.0000 C 0 0 0 0 0 0 -4.0000 -0.4100 0.0000 C 0 0 0 0 0 0 -3.5200 -1.2900 0.0000 C 0 0 0 0 0 0 -2.4900 -1.2900 0.0000 C 0 0 0 0 0 0 -4.0400 -2.1500 0.0000 C 0 0 0 0 0 0 -2.0000 1.2900 0.0000 C 0 0 0 0 0 0 -1.0300 1.3000 0.0000 C 0 0 0 0 0 0 -2.5100 2.1500 0.0000 C 0 0 0 0 0 0 2.5400 2.1500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 9 10 1 0 9 24 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 15 21 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 21 22 1 0 21 23 1 0 M END > (5195) ST005978 > (5195) C19H21Cl2NO2 > (5195) 366.286682128906 > (5195) > (5195) 65 > (5195) C > (5195) 11 > (5195) MyriaScreenII > (5195) http://myriascreen.com/ > (5195) c1(c(cc(cc1)Cl)Cl)C(=O)NCCOc1c(ccc(c1)C)C(C)C > (5195) (2,4-dichlorophenyl)-N-{2-[5-methyl-2-(methylethyl)phenoxy]ethyl}carboxamide > (5195) 3 > (5195) 3 > (5195) 6 > (5195) -5.57882165908813 > (5195) 6.7304859161377 > (5195) 2 > (5195) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.3000 1.3500 0.0000 C 0 0 0 0 0 0 0.8000 0.4700 0.0000 C 0 0 0 0 0 0 0.3000 -0.4000 0.0000 C 0 0 0 0 0 0 0.8000 -1.2500 0.0000 C 0 0 0 0 0 0 1.7900 -1.2500 0.0000 C 0 0 0 0 0 0 2.3000 -0.4000 0.0000 C 0 0 0 0 0 0 1.7900 0.4700 0.0000 C 0 0 0 0 0 0 2.3000 -2.1200 0.0000 O 0 0 0 0 0 0 3.3000 -2.1200 0.0000 C 0 0 0 0 0 0 3.8100 -2.9900 0.0000 C 0 0 0 0 0 0 4.7900 -2.9900 0.0000 C 0 0 0 0 0 0 5.3100 -3.8400 0.0000 C 0 0 0 0 0 0 0.8000 2.1900 0.0000 O 0 0 0 0 0 0 -0.7200 1.3500 0.0000 N 0 0 0 0 0 0 -1.2000 2.1900 0.0000 C 0 0 0 0 0 0 -2.2200 2.1900 0.0000 C 0 0 0 0 0 0 -2.7100 3.0700 0.0000 C 0 0 0 0 0 0 -3.7300 3.0700 0.0000 C 0 0 0 0 0 0 -4.2100 2.1900 0.0000 C 0 0 0 0 0 0 -3.7300 1.3500 0.0000 C 0 0 0 0 0 0 -2.7100 1.3500 0.0000 C 0 0 0 0 0 0 -5.2100 2.4200 0.0000 O 0 0 0 0 0 0 -5.3100 3.4200 0.0000 C 0 0 0 0 0 0 -4.3800 3.8400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 23 24 1 0 M END > (5196) ST005995 > (5196) C19H21NO4 > (5196) 327.380065917969 > (5196) > (5196) 65 > (5196) D > (5196) 11 > (5196) MyriaScreenII > (5196) http://myriascreen.com/ > (5196) C(NCc1cc2OCOc2cc1)(c1ccc(cc1)OCCCC)=O > (5196) N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)(4-butoxyphenyl)carboxamide > (5196) 5 > (5196) 4 > (5196) 5 > (5196) -4.67405557632446 > (5196) 4.18607330322266 > (5196) 4 > (5196) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 1.9600 -1.0900 0.0000 C 0 0 0 0 0 0 2.6400 -0.3600 0.0000 C 0 0 0 0 0 0 3.6000 -0.6200 0.0000 C 0 0 0 0 0 0 3.9100 -1.5700 0.0000 C 0 0 0 0 0 0 4.8600 -1.8300 0.0000 C 0 0 0 0 0 0 5.5500 -1.0900 0.0000 C 0 0 0 0 0 0 5.2800 -0.1200 0.0000 C 0 0 0 0 0 0 4.3000 0.1000 0.0000 C 0 0 0 0 0 0 2.3600 0.5800 0.0000 C 0 0 0 0 0 0 3.0700 1.3000 0.0000 C 0 0 0 0 0 0 2.7800 2.2500 0.0000 C 0 0 0 0 0 0 1.8000 2.5200 0.0000 C 0 0 0 0 0 0 1.0900 1.7800 0.0000 C 0 0 0 0 0 0 1.3800 0.8300 0.0000 C 0 0 0 0 0 0 0.9900 -0.8800 0.0000 N 0 0 0 0 0 0 0.3200 -1.6000 0.0000 C 0 0 0 0 0 0 -0.6500 -1.3600 0.0000 C 0 0 0 0 0 0 -1.3500 -2.0700 0.0000 O 0 0 0 0 0 0 -2.3400 -1.8300 0.0000 C 0 0 0 0 0 0 -3.0300 -2.5200 0.0000 C 0 0 0 0 0 0 -4.0000 -2.2600 0.0000 C 0 0 0 0 0 0 -4.2800 -1.3100 0.0000 C 0 0 0 0 0 0 -3.5800 -0.5800 0.0000 C 0 0 0 0 0 0 -2.6100 -0.8300 0.0000 C 0 0 0 0 0 0 -5.2500 -1.0600 0.0000 O 0 0 0 0 0 0 -5.5500 -0.1200 0.0000 C 0 0 0 0 0 0 2.2300 -2.0400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 27 2 0 2 3 1 0 2 9 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 1 0 M END > (5197) ST006002 > (5197) C23H23NO3 > (5197) 361.440551757813 > (5197) > (5197) 65 > (5197) E > (5197) 11 > (5197) MyriaScreenII > (5197) http://myriascreen.com/ > (5197) C(C(c1ccccc1)c1ccccc1)(=O)NCCOc1ccc(cc1)OC > (5197) N-[2-(4-methoxyphenoxy)ethyl]-2,2-diphenylacetamide > (5197) 4 > (5197) 3 > (5197) 4 > (5197) -5.59845209121704 > (5197) 6.36518716812134 > (5197) 3 > (5197) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 0.9900 -0.1300 0.0000 C 0 0 0 0 0 0 1.9900 -0.1500 0.0000 C 0 0 0 0 0 0 2.4900 0.6900 0.0000 O 0 0 0 0 0 0 3.4900 0.6800 0.0000 C 0 0 0 0 0 0 4.0200 1.5200 0.0000 C 0 0 0 0 0 0 5.0400 1.5000 0.0000 C 0 0 0 0 0 0 5.5300 0.6300 0.0000 C 0 0 0 0 0 0 5.0000 -0.2300 0.0000 C 0 0 0 0 0 0 3.9900 -0.2000 0.0000 C 0 0 0 0 0 0 6.5300 0.6300 0.0000 C 0 0 0 0 0 0 7.0400 -0.2200 0.0000 C 0 0 0 0 0 0 0.5000 -0.9800 0.0000 O 0 0 0 0 0 0 0.5300 0.7500 0.0000 N 0 0 0 0 0 0 -0.4800 0.7500 0.0000 C 0 0 0 0 0 0 -0.9500 1.6400 0.0000 C 0 0 0 0 0 0 -1.9500 1.6600 0.0000 C 0 0 0 0 0 0 -2.4700 0.8100 0.0000 C 0 0 0 0 0 0 -2.0000 -0.0700 0.0000 C 0 0 0 0 0 0 -1.0000 -0.0900 0.0000 C 0 0 0 0 0 0 -3.4800 0.8400 0.0000 O 0 0 0 0 0 0 -4.0000 -0.0100 0.0000 C 0 0 0 0 0 0 -5.0200 0.0100 0.0000 C 0 0 0 0 0 0 -5.5100 -0.8300 0.0000 C 0 0 0 0 0 0 -6.5200 -0.8200 0.0000 C 0 0 0 0 0 0 -7.0400 -1.6600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (5198) ST006032 > (5198) C21H27NO3 > (5198) 341.450317382813 > (5198) > (5198) 65 > (5198) F > (5198) 11 > (5198) MyriaScreenII > (5198) http://myriascreen.com/ > (5198) C(Nc1ccc(cc1)OCCCCC)(=O)COc1ccc(cc1)CC > (5198) 2-(4-ethylphenoxy)-N-(4-pentyloxyphenyl)acetamide > (5198) 4 > (5198) 4 > (5198) 6 > (5198) -5.34394550323486 > (5198) 5.9189281463623 > (5198) 3 > (5198) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 -5.0200 3.8900 0.0000 C 0 0 0 0 0 0 -4.0200 3.8900 0.0000 O 0 0 0 0 0 0 -3.5100 3.0200 0.0000 C 0 0 0 0 0 0 -2.4900 3.0200 0.0000 C 0 0 0 0 0 0 -2.0100 2.1600 0.0000 C 0 0 0 0 0 0 -2.4900 1.3000 0.0000 C 0 0 0 0 0 0 -3.5100 1.3000 0.0000 C 0 0 0 0 0 0 -4.0000 2.1600 0.0000 C 0 0 0 0 0 0 -2.0100 0.4300 0.0000 O 0 0 0 0 0 0 -0.9900 0.4300 0.0000 C 0 0 0 0 0 0 -0.5200 -0.4400 0.0000 C 0 0 0 0 0 0 0.5000 -0.4400 0.0000 N 0 0 0 0 0 0 1.0100 -1.3100 0.0000 C 0 0 0 0 0 0 2.0000 -1.3100 0.0000 C 0 0 0 0 0 0 2.5100 -2.1600 0.0000 C 0 0 0 0 0 0 3.5000 -2.1600 0.0000 C 0 0 0 0 0 0 4.0100 -1.3100 0.0000 C 0 0 0 0 0 0 3.5000 -0.4400 0.0000 C 0 0 0 0 0 0 2.5100 -0.4400 0.0000 C 0 0 0 0 0 0 4.0100 0.4300 0.0000 N 0 0 0 0 0 0 3.5300 1.3000 0.0000 O 0 0 0 0 0 0 5.0200 0.4100 0.0000 O 0 0 0 0 0 0 4.0100 -3.0300 0.0000 N 0 0 0 0 0 0 5.0200 -3.0300 0.0000 O 0 0 0 0 0 0 3.5300 -3.8900 0.0000 O 0 0 0 0 0 0 0.5000 -2.1600 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 26 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 23 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 20 22 1 0 23 24 2 0 23 25 1 0 M CHG 4 20 1 22 -1 23 1 25 -1 M END > (5199) ST006038 > (5199) C16H15N3O7 > (5199) 361.311126708984 > (5199) > (5199) 65 > (5199) G > (5199) 11 > (5199) MyriaScreenII > (5199) http://myriascreen.com/ > (5199) COc1ccc(OCCNC(c2cc([N+]([O-])=O)cc([N+]([O-])=O)c2)=O)cc1 > (5199) (3,5-dinitrophenyl)-N-[2-(4-methoxyphenoxy)ethyl]carboxamide > (5199) 10 > (5199) 4 > (5199) 3 > (5199) -4.31114959716797 > (5199) 3.14376974105835 > (5199) 7 > (5199) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.3200 0.8100 0.0000 C 0 0 0 0 0 0 -0.4500 1.3000 0.0000 C 0 0 0 0 0 0 0.4100 0.8100 0.0000 C 0 0 0 0 0 0 1.2800 1.3000 0.0000 C 0 0 0 0 0 0 1.2800 2.3000 0.0000 C 0 0 0 0 0 0 2.1600 2.8400 0.0000 C 0 0 0 0 0 0 2.6700 1.9400 0.0000 C 0 0 0 0 0 0 3.0400 3.3200 0.0000 C 0 0 0 0 0 0 1.6400 3.6900 0.0000 C 0 0 0 0 0 0 0.4100 2.7900 0.0000 C 0 0 0 0 0 0 -0.4500 2.3000 0.0000 C 0 0 0 0 0 0 -2.1800 1.3000 0.0000 O 0 0 0 0 0 0 -1.3200 -0.2100 0.0000 N 0 0 0 0 0 0 -0.4500 -0.7100 0.0000 C 0 0 0 0 0 0 -0.4500 -1.7000 0.0000 C 0 0 0 0 0 0 -1.3200 -2.2000 0.0000 C 0 0 0 0 0 0 -1.3200 -3.1900 0.0000 C 0 0 0 0 0 0 -0.4500 -3.6900 0.0000 C 0 0 0 0 0 0 0.4100 -3.1900 0.0000 C 0 0 0 0 0 0 0.4100 -2.2000 0.0000 C 0 0 0 0 0 0 -2.1800 -3.6900 0.0000 C 0 0 0 0 0 0 -3.0400 -3.1900 0.0000 C 0 0 0 0 0 0 -3.0400 -2.2000 0.0000 C 0 0 0 0 0 0 -2.1800 -1.7000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 1 0 6 8 1 0 6 9 1 0 10 11 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 16 24 1 0 17 18 1 0 17 21 1 0 18 19 2 0 19 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (5200) ST006092 > (5200) C22H23NO > (5200) 317.430755615234 > (5200) > (5200) 65 > (5200) H > (5200) 11 > (5200) MyriaScreenII > (5200) http://myriascreen.com/ > (5200) C(NCc1c2c(cccc2)ccc1)(c1ccc(C(C)(C)C)cc1)=O > (5200) [4-(tert-butyl)phenyl]-N-(naphthylmethyl)carboxamide > (5200) 2 > (5200) 3 > (5200) 2 > (5200) -5.61178398132324 > (5200) 6.70507144927979 > (5200) 1 > (5200) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 0.3900 0.4600 0.0000 N 0 0 0 0 0 0 -0.3900 0.9100 0.0000 C 0 0 0 0 0 0 -0.3900 1.8200 0.0000 N 0 0 0 0 0 0 1.1800 1.8200 0.0000 C 0 0 0 0 0 0 1.1800 0.9100 0.0000 C 0 0 0 0 0 0 1.9700 2.2800 0.0000 C 0 0 0 0 0 0 -1.1800 -0.4600 0.0000 C 0 0 0 0 0 0 -0.3900 -0.9100 0.0000 C 0 0 0 0 0 0 0.3900 -0.4600 0.0000 C 0 0 0 0 0 0 -0.3900 -1.8200 0.0000 C 0 0 0 0 0 0 -1.1800 -2.2800 0.0000 C 0 0 0 0 0 0 -1.9700 -1.8200 0.0000 C 0 0 0 0 0 0 -1.9700 -0.9100 0.0000 C 0 0 0 0 0 0 1.9100 -0.0700 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 M END > (5201) L127094 > (5201) C11H11BrN2 > (5201) 251.125823974609 > (5201) > (5201) 66 > (5201) A > (5201) 2 > (5201) MyriaScreenII > (5201) http://myriascreen.com/ > (5201) n12c(nc(c1)C)c1c(C2)cccc1.Br > (5201) 2-methylimidazo[2,1-a]isoindoline, bromide > (5201) 2 > (5201) 4 > (5201) 0 > (5201) -4.16432046890259 > (5201) 4.02888345718384 > (5201) 0 > (5201) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -4.3300 1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 N 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 N 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 4.3300 -1.7500 0.0000 C 0 0 0 0 0 0 5.2000 -1.2500 0.0000 O 0 0 0 0 0 0 6.0600 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -2.7500 0.0000 O 0 0 0 0 0 0 -1.7300 2.7500 0.0000 N 0 0 0 0 0 0 -5.2000 -0.2500 0.0000 O 0 0 0 0 0 0 -6.0600 0.2500 0.0000 C 0 0 0 0 0 0 -5.2000 1.7500 0.0000 O 0 0 0 0 0 0 -5.2000 2.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 24 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 23 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 22 2 0 18 19 1 0 19 20 1 0 20 21 1 0 24 25 1 0 26 27 1 0 M END > (5202) L127655 > (5202) C18H25N5O4 > (5202) 375.427795410156 > (5202) > (5202) 66 > (5202) B > (5202) 2 > (5202) MyriaScreenII > (5202) http://myriascreen.com/ > (5202) c1(c(cc2c(c1)c(nc(n2)N1CCN(CC1)C(CCOC)=O)N)OC)OC > (5202) 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazinyl]-3-methoxypropan-1-one > (5202) 9 > (5202) 4 > (5202) 5 > (5202) -3.67792439460754 > (5202) -7.94539079070091E-02 > (5202) 4 > (5202) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -3.3100 0.9600 0.0000 C 0 0 0 0 0 0 -2.4800 1.4300 0.0000 C 0 0 0 0 0 0 -1.6600 0.9600 0.0000 S 0 0 0 0 0 0 -1.6600 0.0000 0.0000 C 0 0 0 0 0 0 -2.4800 -0.4800 0.0000 N 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8300 -0.4800 0.0000 N 0 0 0 0 0 0 1.6600 0.0000 0.0000 C 0 0 0 0 0 0 2.4800 -0.4800 0.0000 S 0 0 0 0 0 0 3.3100 0.0000 0.0000 C 0 0 0 0 0 0 3.3100 0.9600 0.0000 C 0 0 0 0 0 0 1.6600 0.9600 0.0000 N 0 0 0 0 0 0 4.1400 1.4300 0.0000 C 0 0 0 0 0 0 4.9700 0.9600 0.0000 C 0 0 0 0 0 0 4.9700 0.0000 0.0000 C 0 0 0 0 0 0 4.1400 -0.4800 0.0000 C 0 0 0 0 0 0 5.8000 -0.4800 0.0000 O 0 0 0 0 0 0 5.8000 -1.4300 0.0000 C 0 0 0 0 0 0 5.8000 1.4300 0.0000 O 0 0 0 0 0 0 6.6300 0.9600 0.0000 C 0 0 0 0 0 0 -2.4800 2.3900 0.0000 C 0 0 0 0 0 0 -3.3100 2.8700 0.0000 C 0 0 0 0 0 0 -4.1400 2.3900 0.0000 C 0 0 0 0 0 0 -4.1400 1.4300 0.0000 C 0 0 0 0 0 0 -4.9700 2.8700 0.0000 O 0 0 0 0 0 0 -5.8000 2.3900 0.0000 C 0 0 0 0 0 0 -3.3100 3.8200 0.0000 O 0 0 0 0 0 0 -4.1400 4.3000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 11 17 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 15 20 1 0 16 17 2 0 16 18 1 0 18 19 1 0 20 21 1 0 22 23 2 0 23 24 1 0 23 28 1 0 24 25 2 0 24 26 1 0 26 27 1 0 28 29 1 0 M END > (5203) L127949 > (5203) C19H18N4O4S2 > (5203) 430.508483886719 > (5203) > (5203) 66 > (5203) C > (5203) 2 > (5203) MyriaScreenII > (5203) http://myriascreen.com/ > (5203) c12c(sc(n2)/N=C c2sc3c(cc(c(c3)OC)OC)n2)cc(c(c1)OC)OC > (5203) [(1E)-2-(5,6-dimethoxybenzothiazol-2-yl)-2-azavinyl](5,6-dimethoxybenzothiazol -2-yl)amine > (5203) 8 > (5203) 4 > (5203) 4 > (5203) -4.94514656066895 > (5203) 3.58359813690186 > (5203) 4 > (5203) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -0.4300 2.3800 0.0000 C 0 0 0 0 0 0 -0.4300 1.3800 0.0000 C 0 0 0 0 0 0 0.4300 0.8800 0.0000 C 0 0 0 0 0 0 1.3000 1.3800 0.0000 C 0 0 0 0 0 0 1.3000 2.3800 0.0000 C 0 0 0 0 0 0 0.4300 2.8800 0.0000 C 0 0 0 0 0 0 2.1700 0.8800 0.0000 C 0 0 0 0 0 0 3.0300 1.3800 0.0000 C 0 0 0 0 0 0 3.9000 0.8800 0.0000 O 0 0 0 0 0 0 3.0300 2.3800 0.0000 O 0 0 0 0 0 0 -1.3000 0.8800 0.0000 C 0 0 0 0 0 0 -2.1700 1.3800 0.0000 C 0 0 0 0 0 0 -2.1700 2.3800 0.0000 C 0 0 0 0 0 0 -3.0300 2.8800 0.0000 C 0 0 0 0 0 0 -3.9000 2.3800 0.0000 C 0 0 0 0 0 0 -3.9000 1.3800 0.0000 C 0 0 0 0 0 0 -3.0300 0.8800 0.0000 C 0 0 0 0 0 0 -0.2400 -1.3800 0.0000 C 0 0 0 0 0 0 -0.2400 -2.3800 0.0000 C 0 0 0 0 0 0 0.6300 -2.8800 0.0000 C 0 0 0 0 0 0 1.4900 -2.3800 0.0000 C 0 0 0 0 0 0 1.4900 -1.3800 0.0000 C 0 0 0 0 0 0 0.6300 -0.8800 0.0000 C 0 0 0 0 0 0 2.3600 -0.8800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 1 0 7 8 1 0 8 9 1 0 8 10 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 M END > (5204) L128880 > (5204) C21H31NO2 > (5204) 329.482666015625 > (5204) > (5204) 66 > (5204) D > (5204) 2 > (5204) MyriaScreenII > (5204) http://myriascreen.com/ > (5204) C1C(C\C(CC1)=C\C(O)=O)Cc1ccccc1.C1CCCC(C1)N > (5204) 2-[3-benzylcyclohexylidene]acetic acid, cyclohexylamine > (5204) 3 > (5204) 3 > (5204) 3 > (5204) -5.25888204574585 > (5204) 6.25185060501099 > (5204) 2 > (5204) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 0.4100 -0.2600 0.0000 C 0 0 0 0 0 0 -0.4100 0.2100 0.0000 C 0 0 0 0 0 0 -0.4100 1.1500 0.0000 C 0 0 0 0 0 0 1.2200 1.1500 0.0000 C 0 0 0 0 0 0 1.2200 0.2100 0.0000 N 0 0 0 0 0 0 2.0400 -0.2600 0.0000 C 0 0 0 0 0 0 2.8600 0.2100 0.0000 C 0 0 0 0 0 0 2.0400 1.6200 0.0000 N 0 0 0 0 0 0 -1.2200 0.6800 0.0000 C 0 0 0 0 0 0 -2.1300 0.4300 0.0000 C 0 0 0 0 0 0 -2.8000 1.1000 0.0000 C 0 0 0 0 0 0 -2.5600 2.0100 0.0000 C 0 0 0 0 0 0 -1.6500 2.2600 0.0000 C 0 0 0 0 0 0 -0.9800 1.5900 0.0000 C 0 0 0 0 0 0 -1.0700 -0.4600 0.0000 C 0 0 0 0 0 0 -1.9900 -0.2200 0.0000 C 0 0 0 0 0 0 -2.6500 -0.8800 0.0000 C 0 0 0 0 0 0 -2.4100 -1.7900 0.0000 C 0 0 0 0 0 0 -1.5000 -2.0400 0.0000 C 0 0 0 0 0 0 -0.8300 -1.3700 0.0000 C 0 0 0 0 0 0 0.4100 -1.2100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 2 0 2 3 1 0 2 9 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (5205) L129771 > (5205) C18H16N2O > (5205) 276.337921142578 > (5205) > (5205) 66 > (5205) E > (5205) 2 > (5205) MyriaScreenII > (5205) http://myriascreen.com/ > (5205) C1(C(CC=2N1CCN2)(c1ccccc1)c1ccccc1)=O > (5205) 6,6-diphenyl-7H-azolidino[1,2-a]2-imidazolin-5-one > (5205) 3 > (5205) 4 > (5205) 0 > (5205) -4.49548053741455 > (5205) 3.764652967453 > (5205) 1 > (5205) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -3.3600 0.4900 0.0000 N 0 0 0 0 0 0 -4.2100 0.9800 0.0000 N 0 0 0 0 0 0 -4.2100 1.9500 0.0000 N 0 0 0 0 0 0 -2.5200 1.9500 0.0000 N 0 0 0 0 0 0 -2.5300 0.9800 0.0000 C 0 0 0 0 0 0 -1.6900 0.4900 0.0000 S 0 0 0 0 0 0 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 0.4800 0.0000 O 0 0 0 0 0 0 2.5200 0.9700 0.0000 C 0 0 0 0 0 0 3.3600 0.4800 0.0000 C 0 0 0 0 0 0 4.2100 0.9700 0.0000 C 0 0 0 0 0 0 4.2100 1.9400 0.0000 C 0 0 0 0 0 0 3.3600 2.4300 0.0000 C 0 0 0 0 0 0 2.5200 1.9400 0.0000 C 0 0 0 0 0 0 -0.0100 -0.4900 0.0000 O 0 0 0 0 0 0 -3.3600 -0.4800 0.0000 C 0 0 0 0 0 0 -4.2000 -0.9700 0.0000 C 0 0 0 0 0 0 -4.2000 -1.9400 0.0000 C 0 0 0 0 0 0 -3.3600 -2.4300 0.0000 C 0 0 0 0 0 0 -2.5200 -1.9400 0.0000 C 0 0 0 0 0 0 -2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 17 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (5206) L129836 > (5206) C16H16N4O2S > (5206) 328.394805908203 > (5206) > (5206) 66 > (5206) F > (5206) 2 > (5206) MyriaScreenII > (5206) http://myriascreen.com/ > (5206) n1(nnnc1SCC(COc1ccccc1)O)c1ccccc1 > (5206) 1-(1-phenyl(1,2,3,4-tetraazol-5-yl)thio)-3-phenoxypropan-2-ol > (5206) 6 > (5206) 4 > (5206) 6 > (5206) -4.48273658752441 > (5206) 3.55466079711914 > (5206) 2 > (5206) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (5207) L131008 > (5207) C14H26N2O > (5207) 238.373321533203 > (5207) > (5207) 66 > (5207) G > (5207) 2 > (5207) MyriaScreenII > (5207) http://myriascreen.com/ > (5207) C1CC(C(CC1)NC(NC1CCCCC1)=O)C > (5207) (cyclohexylamino)-N-(2-methylcyclohexyl)carboxamide > (5207) 3 > (5207) 4 > (5207) 2 > (5207) -4.60301446914673 > (5207) 5.36141061782837 > (5207) 1 > (5207) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -4.7600 0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 -0.5000 0.0000 O 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 N 0 0 0 0 0 0 -3.9000 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 N 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 O 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 4.7600 -1.0000 0.0000 Cl 0 0 0 0 0 0 3.0300 -2.0000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (5208) L131083 > (5208) C14H18Cl2N2O2 > (5208) 317.214599609375 > (5208) > (5208) 66 > (5208) H > (5208) 2 > (5208) MyriaScreenII > (5208) http://myriascreen.com/ > (5208) C1OCCN(C1)CCCNC(=O)c1cc(c(cc1)Cl)Cl > (5208) (3,4-dichlorophenyl)-N-(3-morpholin-4-ylpropyl)carboxamide > (5208) 4 > (5208) 4 > (5208) 4 > (5208) -4.0298867225647 > (5208) 2.46994400024414 > (5208) 2 > (5208) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 -1.2200 0.4700 0.0000 C 0 0 0 0 0 0 -1.2200 -0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 -0.9400 0.0000 N 0 0 0 0 0 0 0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 0.4100 0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 0.9400 0.0000 N 0 0 0 0 0 0 1.2200 0.9400 0.0000 C 0 0 0 0 0 0 2.0400 0.4700 0.0000 S 0 0 0 0 0 0 2.8500 0.9400 0.0000 C 0 0 0 0 0 0 2.8500 1.8800 0.0000 C 0 0 0 0 0 0 1.2200 1.8800 0.0000 C 0 0 0 0 0 0 1.2200 -0.9400 0.0000 C 0 0 0 0 0 0 1.2200 -1.8800 0.0000 C 0 0 0 0 0 0 2.8500 -1.8800 0.0000 C 0 0 0 0 0 0 2.8500 -0.9400 0.0000 C 0 0 0 0 0 0 2.0400 -0.4700 0.0000 S 0 0 0 0 0 0 -2.0400 -0.9400 0.0000 C 0 0 0 0 0 0 -2.8500 -0.4700 0.0000 C 0 0 0 0 0 0 -2.8500 0.4700 0.0000 C 0 0 0 0 0 0 -2.0400 0.9400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 12 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (5209) L131717 > (5209) C16H10N2S2 > (5209) 294.40087890625 > (5209) > (5209) 66 > (5209) A > (5209) 3 > (5209) MyriaScreenII > (5209) http://myriascreen.com/ > (5209) c12c(nc(c(n1)c1sccc1)c1cccs1)cccc2 > (5209) 2-(3-(2-thienyl)quinoxalin-2-yl)thiophene > (5209) 2 > (5209) 4 > (5209) 2 > (5209) -4.75204086303711 > (5209) 4.49489068984985 > (5209) 0 > (5209) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 -1.2200 0.4700 0.0000 C 0 0 0 0 0 0 -1.2200 -0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 -0.9400 0.0000 N 0 0 0 0 0 0 0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 0.4100 0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 0.9400 0.0000 N 0 0 0 0 0 0 1.2200 0.9400 0.0000 C 0 0 0 0 0 0 2.0400 0.4700 0.0000 O 0 0 0 0 0 0 2.8500 0.9400 0.0000 C 0 0 0 0 0 0 2.8500 1.8800 0.0000 C 0 0 0 0 0 0 1.2200 1.8800 0.0000 C 0 0 0 0 0 0 1.2200 -0.9400 0.0000 C 0 0 0 0 0 0 1.2200 -1.8800 0.0000 C 0 0 0 0 0 0 2.8500 -1.8800 0.0000 C 0 0 0 0 0 0 2.8500 -0.9400 0.0000 C 0 0 0 0 0 0 2.0400 -0.4700 0.0000 O 0 0 0 0 0 0 -2.0400 -0.9400 0.0000 C 0 0 0 0 0 0 -2.8500 -0.4700 0.0000 C 0 0 0 0 0 0 -2.8500 0.4700 0.0000 C 0 0 0 0 0 0 -2.0400 0.9400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 12 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (5210) L131725 > (5210) C16H10N2O2 > (5210) 262.267669677734 > (5210) > (5210) 66 > (5210) B > (5210) 3 > (5210) MyriaScreenII > (5210) http://myriascreen.com/ > (5210) c12c(nc(c(n1)c1occc1)c1ccco1)cccc2 > (5210) 2-(3-(2-furyl)quinoxalin-2-yl)furan > (5210) 4 > (5210) 4 > (5210) 2 > (5210) -4.26950311660767 > (5210) 3.45274758338928 > (5210) 2 > (5210) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 N 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.5000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 N 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 13 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (5211) L131733 > (5211) C19H13N3 > (5211) 283.332427978516 > (5211) > (5211) 66 > (5211) C > (5211) 3 > (5211) MyriaScreenII > (5211) http://myriascreen.com/ > (5211) c12c(nc(c(n1)c1ccccc1)c1ccccc1)nccc2 > (5211) 2,3-diphenylpyridino[3,2-b]pyrazine > (5211) 3 > (5211) 4 > (5211) 0 > (5211) -4.58580446243286 > (5211) 3.72601675987244 > (5211) 0 > (5211) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 -1.2200 0.4700 0.0000 C 0 0 0 0 0 0 -1.2200 -0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 -0.9400 0.0000 N 0 0 0 0 0 0 0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 0.4100 0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 0.9400 0.0000 N 0 0 0 0 0 0 1.2200 0.9400 0.0000 C 0 0 0 0 0 0 1.2200 1.8800 0.0000 C 0 0 0 0 0 0 2.8500 1.8800 0.0000 C 0 0 0 0 0 0 2.8500 0.9400 0.0000 C 0 0 0 0 0 0 2.0400 0.4700 0.0000 S 0 0 0 0 0 0 1.2200 -0.9400 0.0000 C 0 0 0 0 0 0 1.2200 -1.8800 0.0000 C 0 0 0 0 0 0 2.8500 -1.8800 0.0000 C 0 0 0 0 0 0 2.8500 -0.9400 0.0000 C 0 0 0 0 0 0 2.0400 -0.4700 0.0000 S 0 0 0 0 0 0 -2.0400 -0.9400 0.0000 N 0 0 0 0 0 0 -2.8500 -0.4700 0.0000 C 0 0 0 0 0 0 -2.8500 0.4700 0.0000 C 0 0 0 0 0 0 -2.0400 0.9400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 12 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (5212) L131741 > (5212) C15H9N3S2 > (5212) 295.388671875 > (5212) > (5212) 66 > (5212) D > (5212) 3 > (5212) MyriaScreenII > (5212) http://myriascreen.com/ > (5212) c12c(nc(c(n1)c1cccs1)c1cccs1)nccc2 > (5212) 2-(2-(2-thienyl)pyridino[3,2-e]pyrazin-3-yl)thiophene > (5212) 3 > (5212) 4 > (5212) 2 > (5212) -4.25873613357544 > (5212) 2.87190198898315 > (5212) 0 > (5212) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.1900 -0.4600 0.0000 O 0 0 0 0 0 0 -1.9900 0.0000 0.0000 C 0 0 0 0 0 0 -1.9900 0.9200 0.0000 C 0 0 0 0 0 0 -0.4000 0.9200 0.0000 C 0 0 0 0 0 0 -0.4000 0.0000 0.0000 C 0 0 0 0 0 0 0.4000 -0.4600 0.0000 C 0 0 0 0 0 0 1.1900 0.0000 0.0000 C 0 0 0 0 0 0 1.2000 0.9200 0.0000 C 0 0 0 0 0 0 1.9900 1.3800 0.0000 N 0 0 0 0 0 0 1.9900 -0.4600 0.0000 C 0 0 0 0 0 0 1.9900 -1.3800 0.0000 C 0 0 0 0 0 0 3.5900 -1.3800 0.0000 C 0 0 0 0 0 0 3.5900 -0.4600 0.0000 C 0 0 0 0 0 0 2.7900 0.0000 0.0000 S 0 0 0 0 0 0 -2.7900 -0.4600 0.0000 C 0 0 0 0 0 0 -3.5900 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 3 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 M END > (5213) L131814 > (5213) C13H11NOS > (5213) 229.302474975586 > (5213) > (5213) 66 > (5213) E > (5213) 3 > (5213) MyriaScreenII > (5213) http://myriascreen.com/ > (5213) o1c(ccc1/C=C(/C#N)c1cccs1)CC > (5213) (2E)-3-(5-ethyl(2-furyl))-2-(2-thienyl)prop-2-enenitrile > (5213) 2 > (5213) 4 > (5213) 3 > (5213) -4.31359004974365 > (5213) 4.27729654312134 > (5213) 1 > (5213) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.1900 -0.4600 0.0000 S 0 0 0 0 0 0 -1.9900 0.0000 0.0000 C 0 0 0 0 0 0 -1.9900 0.9200 0.0000 C 0 0 0 0 0 0 -0.4000 0.9200 0.0000 C 0 0 0 0 0 0 -0.4000 0.0000 0.0000 C 0 0 0 0 0 0 0.4000 -0.4600 0.0000 C 0 0 0 0 0 0 1.1900 0.0000 0.0000 C 0 0 0 0 0 0 1.2000 0.9200 0.0000 C 0 0 0 0 0 0 1.9900 1.3800 0.0000 N 0 0 0 0 0 0 1.9900 -0.4600 0.0000 C 0 0 0 0 0 0 1.9900 -1.3800 0.0000 C 0 0 0 0 0 0 3.5900 -1.3800 0.0000 C 0 0 0 0 0 0 3.5900 -0.4600 0.0000 C 0 0 0 0 0 0 2.7900 0.0000 0.0000 S 0 0 0 0 0 0 -2.7900 -0.4600 0.0000 C 0 0 0 0 0 0 -3.5900 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 3 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 M END > (5214) L131822 > (5214) C13H11NS2 > (5214) 245.369079589844 > (5214) > (5214) 66 > (5214) F > (5214) 3 > (5214) MyriaScreenII > (5214) http://myriascreen.com/ > (5214) s1c(ccc1/C=C(/C#N)c1cccs1)CC > (5214) (2E)-3-(5-ethyl(2-thienyl))-2-(2-thienyl)prop-2-enenitrile > (5214) 1 > (5214) 4 > (5214) 3 > (5214) -4.57211303710938 > (5214) 4.87177705764771 > (5214) 0 > (5214) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -0.8300 -0.4800 0.0000 O 0 0 0 0 0 0 -1.6500 0.0000 0.0000 C 0 0 0 0 0 0 -1.6500 0.9600 0.0000 C 0 0 0 0 0 0 0.0000 0.9600 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8200 -0.4800 0.0000 C 0 0 0 0 0 0 1.6500 0.0000 0.0000 C 0 0 0 0 0 0 2.4800 -0.4800 0.0000 C 0 0 0 0 0 0 3.3100 0.0000 0.0000 C 0 0 0 0 0 0 2.4800 -1.4400 0.0000 O 0 0 0 0 0 0 1.6600 0.9600 0.0000 C 0 0 0 0 0 0 0.8300 1.4400 0.0000 O 0 0 0 0 0 0 2.4800 1.4300 0.0000 C 0 0 0 0 0 0 -2.4800 -0.4800 0.0000 N 0 0 0 0 0 0 -3.3100 0.0000 0.0000 O 0 0 0 0 0 0 -2.4800 -1.4300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 2 0 11 12 2 0 11 13 1 0 14 15 2 0 14 16 1 0 M CHG 2 14 1 16 -1 M END > (5215) L132098 > (5215) C10H9NO5 > (5215) 223.185195922852 > (5215) > (5215) 66 > (5215) G > (5215) 3 > (5215) MyriaScreenII > (5215) http://myriascreen.com/ > (5215) o1c(ccc1/C=C(\C(C)=O)C(=O)C)[N+](=O)[O-] > (5215) 3-[(5-nitro-2-furyl)methylene]pentane-2,4-dione > (5215) 6 > (5215) 4 > (5215) 3 > (5215) -2.92329716682434 > (5215) 0.202919095754623 > (5215) 5 > (5215) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.0900 0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 0.4800 0.0000 N 0 0 0 0 0 0 -0.4200 0.9700 0.0000 N 0 0 0 0 0 0 -0.4200 1.9300 0.0000 C 0 0 0 0 0 0 -1.2600 2.4200 0.0000 N 0 0 0 0 0 0 -2.0900 1.9300 0.0000 C 0 0 0 0 0 0 -2.5900 2.2200 0.0000 O 0 0 0 0 0 0 -1.2600 3.3800 0.0000 N 0 0 0 0 0 0 -2.0900 3.8700 0.0000 C 0 0 0 0 0 0 -2.0900 4.8300 0.0000 C 0 0 0 0 0 0 -1.2600 5.3200 0.0000 O 0 0 0 0 0 0 -1.2600 6.2800 0.0000 C 0 0 0 0 0 0 -2.0900 6.7600 0.0000 C 0 0 0 0 0 0 -2.9300 5.3200 0.0000 C 0 0 0 0 0 0 0.4200 2.4200 0.0000 S 0 0 0 0 0 0 1.2600 1.9300 0.0000 C 0 0 0 0 0 0 -2.9300 0.4800 0.0000 C 0 0 0 0 0 0 -2.9300 1.4500 0.0000 C 0 0 0 0 0 0 -3.7700 0.0000 0.0000 C 0 0 0 0 0 0 -2.0900 0.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 M END > (5216) L132306 > (5216) C13H16N4O2S > (5216) 292.361785888672 > (5216) > (5216) 66 > (5216) H > (5216) 3 > (5216) MyriaScreenII > (5216) http://myriascreen.com/ > (5216) c1(nnc(n(c1=O) =C\c1occc1)SC)C(C)(C)C > (5216) 4-((1E)-2-(2-furyl)-1-azavinyl)-6-(tert-butyl)-3-methylthio-1,2,4-triazin-5-on e > (5216) 6 > (5216) 4 > (5216) 2 > (5216) -4.15751791000366 > (5216) 2.92149567604065 > (5216) 2 > (5216) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 1.2500 0.0000 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 C 0 0 0 0 0 0 -1.2500 -1.4400 0.0000 N 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 1.4400 0.0000 C 0 0 0 0 0 0 -2.9100 1.4400 0.0000 C 0 0 0 0 0 0 -2.9100 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 0.0000 0.0000 S 0 0 0 0 0 0 2.0800 0.4800 0.0000 C 0 0 0 0 0 0 2.9100 0.0000 0.0000 C 0 0 0 0 0 0 2.9100 -0.9600 0.0000 C 0 0 0 0 0 0 2.0800 -1.4400 0.0000 C 0 0 0 0 0 0 0.4100 -1.4400 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 16 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 3 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (5217) L132381 > (5217) C13H8FNS > (5217) 229.27766418457 > (5217) > (5217) 66 > (5217) A > (5217) 4 > (5217) MyriaScreenII > (5217) http://myriascreen.com/ > (5217) c1(c(/C=C(/C#N)c2cccs2)cccc1)F > (5217) (2E)-3-(2-fluorophenyl)-2-(2-thienyl)prop-2-enenitrile > (5217) 1 > (5217) 4 > (5217) 2 > (5217) -4.24424505233765 > (5217) 4.16237258911133 > (5217) 0 > (5217) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.5200 -0.7300 0.0000 O 0 0 0 0 0 0 -2.5200 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 N 0 0 0 0 0 0 -0.8500 -0.7300 0.0000 C 0 0 0 0 0 0 -0.0100 -1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 -1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 -2.6700 0.0000 C 0 0 0 0 0 0 -1.6800 -3.1500 0.0000 C 0 0 0 0 0 0 -0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 -0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 0.7300 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 0.8400 2.1800 0.0000 C 0 0 0 0 0 0 1.6800 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 0.7300 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 2.5200 2.1800 0.0000 N 0 0 0 0 0 0 2.5200 3.1500 0.0000 O 0 0 0 0 0 0 3.3600 1.7000 0.0000 O 0 0 0 0 0 0 -3.3600 0.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 12 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 18 20 2 0 M CHG 2 18 1 19 -1 M END > (5218) L132438 > (5218) C15H16N2O4 > (5218) 288.303131103516 > (5218) > (5218) 66 > (5218) B > (5218) 4 > (5218) MyriaScreenII > (5218) http://myriascreen.com/ > (5218) O1C(N(C(=C)C21CCCCC2)c1ccc(cc1)[N+]([O-])=O)=O > (5218) 4-methylene-3-(4-nitrophenyl)-1-oxa-3-azaspiro[4.5]decan-2-one > (5218) 6 > (5218) 4 > (5218) 0 > (5218) -4.56396341323853 > (5218) 4.39971923828125 > (5218) 4 > (5218) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.5000 -1.2700 0.0000 O 0 0 0 0 0 0 -2.5000 -0.3100 0.0000 C 0 0 0 0 0 0 -0.8300 -0.3100 0.0000 N 0 0 0 0 0 0 -0.8400 -1.2700 0.0000 C 0 0 0 0 0 0 -0.0100 -1.7500 0.0000 C 0 0 0 0 0 0 -1.6700 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1500 -2.5800 0.0000 C 0 0 0 0 0 0 -1.1900 -2.5800 0.0000 C 0 0 0 0 0 0 0.0000 0.1800 0.0000 C 0 0 0 0 0 0 0.8300 -0.3100 0.0000 C 0 0 0 0 0 0 1.6700 0.1800 0.0000 C 0 0 0 0 0 0 1.6700 1.1400 0.0000 C 0 0 0 0 0 0 0.8300 1.6200 0.0000 C 0 0 0 0 0 0 0.0000 1.1400 0.0000 C 0 0 0 0 0 0 2.5000 1.6200 0.0000 N 0 0 0 0 0 0 3.3400 1.1400 0.0000 O 0 0 0 0 0 0 2.5000 2.5800 0.0000 O 0 0 0 0 0 0 -3.3400 0.1800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 15 17 2 0 M CHG 2 15 1 16 -1 M END > (5219) L132446 > (5219) C12H12N2O4 > (5219) 248.238357543945 > (5219) > (5219) 66 > (5219) C > (5219) 4 > (5219) MyriaScreenII > (5219) http://myriascreen.com/ > (5219) O1C(N(C(=C)C1(C)C)c1ccc(cc1)[N+]([O-])=O)=O > (5219) 5,5-dimethyl-4-methylene-3-(4-nitrophenyl)-1,3-oxazolidin-2-one > (5219) 6 > (5219) 4 > (5219) 0 > (5219) -3.96846151351929 > (5219) 3.11822319030762 > (5219) 4 > (5219) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 N 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 S 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 N 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 N 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 13 1 0 14 15 1 0 M END > (5220) L132454 > (5220) C9H17N5S > (5220) 227.333679199219 > (5220) > (5220) 66 > (5220) D > (5220) 4 > (5220) MyriaScreenII > (5220) http://myriascreen.com/ > (5220) n1c(nc(nc1SCC)NC(C)C)NC > (5220) {6-ethylthio-4-[(methylethyl)amino](1,3,5-triazin-2-yl)}methylamine > (5220) 5 > (5220) 4 > (5220) 3 > (5220) -3.55600619316101 > (5220) 2.24427175521851 > (5220) 0 > (5220) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.2500 0.0000 N 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 N 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 S 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 N 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -1.7500 0.0000 O 0 0 0 0 0 0 4.7600 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 N 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 18 1 0 M END > (5221) L132462 > (5221) C11H21N5OS > (5221) 271.386840820313 > (5221) > (5221) 66 > (5221) E > (5221) 4 > (5221) MyriaScreenII > (5221) http://myriascreen.com/ > (5221) n1c(nc(nc1SC)NCCCOC)NC(C)C > (5221) {4-[(3-methoxypropyl)amino]-6-methylthio(1,3,5-triazin-2-yl)}(methylethyl)amin e > (5221) 6 > (5221) 4 > (5221) 6 > (5221) -3.73375463485718 > (5221) 2.12211513519287 > (5221) 1 > (5221) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 0.4200 -1.7000 0.0000 O 0 0 0 0 0 0 1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 1.7000 0.0000 C 0 0 0 0 0 0 0.4200 3.1500 0.0000 C 0 0 0 0 0 0 -0.4200 2.6700 0.0000 C 0 0 0 0 0 0 -0.4200 1.7000 0.0000 O 0 0 0 0 0 0 2.1000 0.2400 0.0000 C 0 0 0 0 0 0 2.9400 -0.2400 0.0000 N 0 0 0 0 0 0 2.1000 -1.7000 0.0000 N 0 0 0 0 0 0 -1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 -2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 -1.7000 0.0000 C 0 0 0 0 0 0 -2.9400 -2.6700 0.0000 C 0 0 0 0 0 0 -2.1000 -3.1500 0.0000 C 0 0 0 0 0 0 -1.2600 -2.6700 0.0000 C 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 2 0 4 14 1 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 3 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 3 0 M END > (5222) L132713 > (5222) C17H11N3O2 > (5222) 289.293365478516 > (5222) > (5222) 66 > (5222) F > (5222) 4 > (5222) MyriaScreenII > (5222) http://myriascreen.com/ > (5222) C1(=C(OC(=C(C1c1ccco1)C#N)N)c1ccccc1)C#N > (5222) 6-amino-4-(2-furyl)-2-phenyl-4H-pyran-3,5-dicarbonitrile > (5222) 5 > (5222) 4 > (5222) 1 > (5222) -3.98418140411377 > (5222) 2.63566541671753 > (5222) 2 > (5222) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 1 0 0 0 0 0999 V2000 0.0000 0.6900 0.0000 N 0 0 0 0 0 0 -0.8000 1.1500 0.0000 C 0 0 0 0 0 0 -0.8000 2.0700 0.0000 C 0 0 0 0 0 0 0.8000 2.0700 0.0000 C 0 0 0 0 0 0 0.7900 1.1500 0.0000 C 0 0 2 0 0 0 1.5900 1.6100 0.0000 H 0 0 0 0 0 0 1.5900 0.6900 0.0000 C 0 0 0 0 0 0 2.3900 1.1500 0.0000 O 0 0 0 0 0 0 1.5900 -0.2300 0.0000 O 0 0 0 0 0 0 -1.5900 0.6900 0.0000 O 0 0 0 0 0 0 0.0000 -0.2300 0.0000 C 0 0 0 0 0 0 -0.7900 -0.6900 0.0000 C 0 0 0 0 0 0 -1.5900 -0.2300 0.0000 C 0 0 0 0 0 0 -2.3900 -1.6100 0.0000 C 0 0 0 0 0 0 -1.5900 -2.0700 0.0000 C 0 0 0 0 0 0 -0.7900 -1.6100 0.0000 S 0 0 0 0 0 0 1 2 1 0 5 1 1 0 1 11 1 0 2 3 1 0 2 10 2 0 3 4 1 0 5 4 1 0 5 6 1 6 5 7 1 0 7 8 1 0 7 9 2 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (5223) L132721 > (5223) C10H11NO3S > (5223) 225.268280029297 > (5223) > (5223) 66 > (5223) G > (5223) 4 > (5223) MyriaScreenII > (5223) http://myriascreen.com/ > (5223) N1(C(CC[C@H]1(C(O)=O))=O)Cc1cccs1 > (5223) (2S)-5-oxo-1-(2-thienylmethyl)pyrrolidine-2-carboxylic acid > (5223) 4 > (5223) 4 > (5223) 3 > (5223) -3.03311324119568 > (5223) 0.840936779975891 > (5223) 3 > (5223) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 22 0 0 1 0 0 0 0 0999 V2000 -1.2200 1.4100 0.0000 C 0 0 0 0 0 0 -1.2200 0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 0.0000 0.0000 C 0 0 1 0 0 0 -1.2200 -0.4700 0.0000 H 0 0 0 0 0 0 0.4100 0.4700 0.0000 N 0 0 0 0 0 0 0.4100 1.4100 0.0000 C 0 0 0 0 0 0 1.2200 1.8800 0.0000 O 0 0 0 0 0 0 1.2200 0.0000 0.0000 N 0 0 0 0 0 0 1.2200 -0.9400 0.0000 C 0 0 0 0 0 0 0.4100 -1.4100 0.0000 C 0 0 0 0 0 0 -0.4100 -0.9400 0.0000 C 0 0 0 0 0 0 1.2200 -1.8800 0.0000 O 0 0 0 0 0 0 2.0300 -1.4100 0.0000 C 0 0 0 0 0 0 2.8400 0.0000 0.0000 C 0 0 0 0 0 0 2.0300 0.4700 0.0000 C 0 0 0 0 0 0 -2.0300 0.0000 0.0000 C 0 0 0 0 0 0 -2.8400 0.4700 0.0000 C 0 0 0 0 0 0 -2.8400 1.4100 0.0000 C 0 0 0 0 0 0 -2.0300 1.8800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 3 2 1 0 2 16 1 0 3 4 1 6 3 5 1 0 3 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 1 0 9 13 2 0 10 11 1 0 10 12 1 0 13 14 1 0 14 15 2 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (5224) L132748 > (5224) C14H12N2O2 > (5224) 240.261566162109 > (5224) > (5224) 66 > (5224) H > (5224) 4 > (5224) MyriaScreenII > (5224) http://myriascreen.com/ > (5224) c12c([C@H]3(N(C2=O)n2c(C(C3)O)ccc2))cccc1 > (5224) (5aS)-4-hydroxy-4H,5H-isoindolino[2,1-e]pyrrolo[1,2-b]1,2-diazaperhydroin-10-o ne > (5224) 4 > (5224) 4 > (5224) 1 > (5224) -3.85884737968445 > (5224) 2.75507807731628 > (5224) 2 > (5224) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.6900 0.0000 N 0 0 0 0 0 0 -0.7900 1.1500 0.0000 C 0 0 0 0 0 0 -0.7900 2.0600 0.0000 C 0 0 0 0 0 0 0.8000 2.0600 0.0000 C 0 0 0 0 0 0 0.7900 1.1500 0.0000 C 0 0 0 0 0 0 1.5800 0.6900 0.0000 C 0 0 0 0 0 0 2.3800 1.1400 0.0000 O 0 0 0 0 0 0 1.5800 -0.2300 0.0000 O 0 0 0 0 0 0 -1.5900 0.6900 0.0000 O 0 0 0 0 0 0 0.0000 -0.2300 0.0000 C 0 0 0 0 0 0 -0.7900 -0.6900 0.0000 C 0 0 0 0 0 0 -2.3800 -0.6900 0.0000 C 0 0 0 0 0 0 -2.3800 -1.6000 0.0000 C 0 0 0 0 0 0 -1.5800 -2.0600 0.0000 S 0 0 0 0 0 0 -0.7900 -1.6000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 1 0 2 9 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 10 11 1 0 11 12 1 0 11 15 2 0 12 13 2 0 13 14 1 0 14 15 1 0 M END > (5225) L132799 > (5225) C10H11NO3S > (5225) 225.268280029297 > (5225) > (5225) 66 > (5225) A > (5225) 5 > (5225) MyriaScreenII > (5225) http://myriascreen.com/ > (5225) N1(C(CCC1C(O)=O)=O)Cc1cscc1 > (5225) 5-oxo-1-(3-thienylmethyl)pyrrolidine-2-carboxylic acid > (5225) 4 > (5225) 4 > (5225) 4 > (5225) -3.03661966323853 > (5225) 0.85272628068924 > (5225) 3 > (5225) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 -1.9400 0.0000 C 0 0 0 0 0 0 -0.8400 -2.4200 0.0000 N 0 0 0 0 0 0 0.0000 -1.9400 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 2.4200 0.0000 C 0 0 0 0 0 0 -1.6800 1.9400 0.0000 C 0 0 0 0 0 0 -1.6800 0.9700 0.0000 O 0 0 0 0 0 0 0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 1.6800 -0.9700 0.0000 O 0 0 0 0 0 0 2.5100 -0.4800 0.0000 C 0 0 0 0 0 0 3.3500 -0.9700 0.0000 C 0 0 0 0 0 0 0.8400 0.4800 0.0000 O 0 0 0 0 0 0 0.8400 -2.4200 0.0000 N 0 0 0 0 0 0 -2.5100 -2.4200 0.0000 C 0 0 0 0 0 0 -2.5100 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3500 -0.9700 0.0000 C 0 0 0 0 0 0 -2.5100 0.4800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 1 0 19 20 1 0 19 21 2 0 M END > (5226) L132861 > (5226) C15H18N2O4 > (5226) 290.319000244141 > (5226) > (5226) 66 > (5226) B > (5226) 5 > (5226) MyriaScreenII > (5226) http://myriascreen.com/ > (5226) C1(=C(NC(=C(C1c1ccco1)C(OCC)=O)N)C)C(C)=O > (5226) ethyl 5-acetyl-2-amino-4-(2-furyl)-6-methyl-1,4-dihydropyridine-3-carboxylate > (5226) 6 > (5226) 4 > (5226) 5 > (5226) -3.5179238319397 > (5226) 1.34068620204926 > (5226) 4 > (5226) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.8400 2.1800 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 0.7300 0.0000 N 0 0 0 0 0 0 2.5200 1.2100 0.0000 C 0 0 0 0 0 0 2.5200 2.1800 0.0000 N 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 1.6800 -2.1800 0.0000 C 0 0 0 0 0 0 2.5200 -1.7000 0.0000 C 0 0 0 0 0 0 2.5200 -0.7300 0.0000 C 0 0 0 0 0 0 1.6800 -3.1500 0.0000 N 0 0 0 0 0 0 2.5200 -3.6300 0.0000 C 0 0 0 0 0 0 0.8400 -3.6300 0.0000 C 0 0 0 0 0 0 0.0000 0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 2.1800 0.0000 C 0 0 0 0 0 0 0.0000 2.6700 0.0000 C 0 0 0 0 0 0 -1.6800 2.6700 0.0000 N 0 0 0 0 0 0 -2.5200 2.1800 0.0000 O 0 0 0 0 0 0 -1.6800 3.6300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 19 21 1 0 M CHG 2 19 1 21 -1 M END > (5227) L132926 > (5227) C15H14N4O2 > (5227) 282.301910400391 > (5227) > (5227) 66 > (5227) C > (5227) 5 > (5227) MyriaScreenII > (5227) http://myriascreen.com/ > (5227) c12c(n(cn2)c2ccc(cc2)N(C)C)ccc(c1)[N+](=O)[O-] > (5227) dimethyl[4-(5-nitrobenzimidazolyl)phenyl]amine > (5227) 6 > (5227) 4 > (5227) 0 > (5227) -4.51295375823975 > (5227) 3.90929460525513 > (5227) 2 > (5227) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 1 0 0 0 0 0999 V2000 -3.7400 0.1300 0.0000 O 0 0 0 0 0 0 -2.9100 -0.3500 0.0000 C 0 0 0 0 0 0 -2.0800 0.1300 0.0000 C 0 0 0 0 0 0 -1.2500 -0.3500 0.0000 C 0 0 0 0 0 0 -0.4200 0.1300 0.0000 C 0 0 2 0 0 0 0.0600 0.9600 0.0000 H 0 0 0 0 0 0 0.4200 -0.3500 0.0000 N 0 0 0 0 0 0 1.2500 0.1300 0.0000 C 0 0 0 0 0 0 2.0800 -0.3500 0.0000 C 0 0 0 0 0 0 2.0800 -1.3100 0.0000 O 0 0 0 0 0 0 2.9100 -1.7900 0.0000 C 0 0 0 0 0 0 3.7400 -1.3100 0.0000 C 0 0 0 0 0 0 2.9100 0.1300 0.0000 C 0 0 0 0 0 0 -0.8900 0.9600 0.0000 C 0 0 0 0 0 0 -1.8500 0.9600 0.0000 O 0 0 0 0 0 0 -0.4200 1.7900 0.0000 O 0 0 0 0 0 0 -2.9100 -1.3100 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 17 2 0 3 4 1 0 5 4 1 0 5 6 1 6 5 7 1 0 5 14 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 16 2 0 M END > (5228) L132950 > (5228) C10H13NO5 > (5228) 227.21696472168 > (5228) > (5228) 66 > (5228) D > (5228) 5 > (5228) MyriaScreenII > (5228) http://myriascreen.com/ > (5228) OC(CC[C@H](NCc1occc1)(C(O)=O))=O > (5228) (2S)-2-[(2-furylmethyl)amino]pentanedioic acid > (5228) 6 > (5228) 4 > (5228) 8 > (5228) -2.53981494903564 > (5228) 1.34365996345878E-02 > (5228) 5 > (5228) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.9300 0.0000 C 0 0 0 0 0 0 -0.4300 -0.0700 0.0000 C 0 0 0 0 0 0 0.4300 -0.5700 0.0000 N 0 0 0 0 0 0 1.3000 -0.0700 0.0000 C 0 0 0 0 0 0 1.3000 0.9300 0.0000 C 0 0 0 0 0 0 0.4300 1.4300 0.0000 C 0 0 0 0 0 0 0.4300 2.4300 0.0000 O 0 0 0 0 0 0 2.1700 1.4300 0.0000 C 0 0 0 0 0 0 3.0300 0.9300 0.0000 O 0 0 0 0 0 0 2.1700 2.4300 0.0000 O 0 0 0 0 0 0 0.4300 -1.5700 0.0000 C 0 0 0 0 0 0 -0.0700 -2.4300 0.0000 C 0 0 0 0 0 0 0.9300 -2.4300 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5700 0.0000 C 0 0 0 0 0 0 -2.1700 -0.0700 0.0000 C 0 0 0 0 0 0 -2.1700 0.9300 0.0000 C 0 0 0 0 0 0 -1.3000 1.4300 0.0000 C 0 0 0 0 0 0 -3.0300 1.4300 0.0000 F 0 0 0 0 0 0 -3.0300 -0.5700 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 1 0 3 11 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 10 2 0 11 12 1 0 11 13 1 0 12 13 1 0 14 15 2 0 15 16 1 0 15 19 1 0 16 17 2 0 16 18 1 0 M END > (5229) L133051 > (5229) C13H9F2NO3 > (5229) 265.216217041016 > (5229) > (5229) 66 > (5229) E > (5229) 5 > (5229) MyriaScreenII > (5229) http://myriascreen.com/ > (5229) c12c(n(cc(c1=O)C(O)=O)C1CC1)cc(c(c2)F)F > (5229) 1-cyclopropyl-6,7-difluoro-4-oxohydroquinoline-3-carboxylic acid > (5229) 4 > (5229) 4 > (5229) 3 > (5229) -3.26686143875122 > (5229) 1.36661493778229 > (5229) 3 > (5229) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 -1.9500 0.0000 C 0 0 0 0 0 0 -0.8400 -2.4300 0.0000 N 0 0 0 0 0 0 0.0000 -1.9500 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.9700 0.0000 O 0 0 0 0 0 0 0.0000 1.9500 0.0000 C 0 0 0 0 0 0 -0.8400 2.4300 0.0000 C 0 0 0 0 0 0 -1.6800 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 2.4300 0.0000 S 0 0 0 0 0 0 1.6800 1.9500 0.0000 C 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 2.5300 0.4900 0.0000 C 0 0 0 0 0 0 3.3700 0.9700 0.0000 C 0 0 0 0 0 0 3.3700 1.9500 0.0000 C 0 0 0 0 0 0 2.5300 2.4300 0.0000 C 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 1.6800 -0.9700 0.0000 N 0 0 0 0 0 0 0.8400 -2.4300 0.0000 C 0 0 0 0 0 0 -2.5300 -2.4300 0.0000 C 0 0 0 0 0 0 -2.5300 -0.4900 0.0000 C 0 0 0 0 0 0 -3.3700 -0.9700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 2 0 4 21 1 0 5 6 1 0 5 19 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 3 0 23 24 3 0 M END > (5230) L133248 > (5230) C19H15N3OS > (5230) 333.413726806641 > (5230) > (5230) 66 > (5230) F > (5230) 5 > (5230) MyriaScreenII > (5230) http://myriascreen.com/ > (5230) C1(=C(NC(=C(C1c1oc(cc1)Sc1ccccc1)C#N)C)C)C#N > (5230) 2,6-dimethyl-4-(5-phenylthio(2-furyl))-1,4-dihydropyridine-3,5-dicarbonitrile > (5230) 4 > (5230) 4 > (5230) 2 > (5230) -4.75518751144409 > (5230) 4.30421495437622 > (5230) 1 > (5230) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.0000 0.7200 0.0000 N 0 0 0 0 0 0 -0.8300 1.2000 0.0000 C 0 0 0 0 0 0 -0.8300 2.1600 0.0000 C 0 0 0 0 0 0 0.8300 2.1600 0.0000 C 0 0 0 0 0 0 0.8300 1.2000 0.0000 C 0 0 0 0 0 0 1.6600 0.7200 0.0000 C 0 0 0 0 0 0 2.4900 1.2000 0.0000 O 0 0 0 0 0 0 1.6500 -0.2400 0.0000 O 0 0 0 0 0 0 -1.6600 0.7200 0.0000 O 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 -0.7200 0.0000 C 0 0 0 0 0 0 -1.6600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.4900 -0.7200 0.0000 C 0 0 0 0 0 0 -2.4900 -1.6800 0.0000 C 0 0 0 0 0 0 -1.6600 -2.1600 0.0000 N 0 0 0 0 0 0 -0.8300 -1.6800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 1 0 2 9 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (5231) L133299 > (5231) C11H12N2O3 > (5231) 220.227966308594 > (5231) > (5231) 66 > (5231) G > (5231) 5 > (5231) MyriaScreenII > (5231) http://myriascreen.com/ > (5231) N1(C(CCC1C(O)=O)=O)Cc1cccnc1 > (5231) 5-oxo-1-(3-pyridylmethyl)pyrrolidine-2-carboxylic acid > (5231) 5 > (5231) 4 > (5231) 4 > (5231) -2.58941149711609 > (5231) -0.739814698696136 > (5231) 3 > (5231) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 1 0 0 0 0 0999 V2000 0.4200 0.7200 0.0000 N 0 0 0 0 0 0 -0.4200 1.2000 0.0000 C 0 0 0 0 0 0 -0.4200 2.1700 0.0000 C 0 0 0 0 0 0 1.2500 2.1700 0.0000 C 0 0 0 0 0 0 1.2500 1.2000 0.0000 C 0 0 2 0 0 0 2.0800 1.6900 0.0000 H 0 0 0 0 0 0 2.0800 0.7200 0.0000 C 0 0 0 0 0 0 2.9200 1.2000 0.0000 O 0 0 0 0 0 0 2.0800 -0.2400 0.0000 O 0 0 0 0 0 0 -1.2500 0.7200 0.0000 O 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -0.7200 0.0000 C 0 0 0 0 0 0 -1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0800 -0.7200 0.0000 C 0 0 0 0 0 0 -2.0800 -1.6900 0.0000 C 0 0 0 0 0 0 -1.2500 -2.1700 0.0000 C 0 0 0 0 0 0 -0.4100 -1.6900 0.0000 C 0 0 0 0 0 0 -2.9200 -2.1700 0.0000 F 0 0 0 0 0 0 1 2 1 0 5 1 1 0 1 11 1 0 2 3 1 0 2 10 2 0 3 4 1 0 5 4 1 0 5 6 1 6 5 7 1 0 7 8 1 0 7 9 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (5232) L133310 > (5232) C12H12FNO3 > (5232) 237.230621337891 > (5232) > (5232) 66 > (5232) H > (5232) 5 > (5232) MyriaScreenII > (5232) http://myriascreen.com/ > (5232) N1(C(CC[C@H]1(C(O)=O))=O)Cc1ccc(cc1)F > (5232) (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid > (5232) 4 > (5232) 4 > (5232) 2 > (5232) -3.1842405796051 > (5232) 1.18397796154022 > (5232) 3 > (5232) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 -1.9300 0.0000 C 0 0 0 0 0 0 0.0000 -2.4100 0.0000 N 0 0 0 0 0 0 0.8300 -1.9300 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.9600 0.0000 O 0 0 0 0 0 0 0.8300 1.9300 0.0000 C 0 0 0 0 0 0 0.0000 2.4100 0.0000 C 0 0 0 0 0 0 -0.8300 0.9600 0.0000 C 0 0 0 0 0 0 1.6700 2.4100 0.0000 I 0 0 0 0 0 0 1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 2.5000 -0.9600 0.0000 N 0 0 0 0 0 0 1.6700 -2.4100 0.0000 C 0 0 0 0 0 0 -1.6700 -2.4100 0.0000 C 0 0 0 0 0 0 -1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 -0.9600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 13 14 3 0 17 18 3 0 M END > (5233) L133744 > (5233) C13H10IN3O > (5233) 351.146484375 > (5233) > (5233) 66 > (5233) A > (5233) 6 > (5233) MyriaScreenII > (5233) http://myriascreen.com/ > (5233) C1(=C(NC(=C(C1c1oc(cc1)I)C#N)C)C)C#N > (5233) 4-(5-iodo(2-furyl))-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile > (5233) 4 > (5233) 4 > (5233) 1 > (5233) -4.0918140411377 > (5233) 3.19168019294739 > (5233) 1 > (5233) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 -1.9300 0.0000 C 0 0 0 0 0 0 0.0000 -2.4100 0.0000 N 0 0 0 0 0 0 0.8300 -1.9300 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.9600 0.0000 O 0 0 0 0 0 0 0.8300 1.9300 0.0000 C 0 0 0 0 0 0 0.0000 2.4100 0.0000 C 0 0 0 0 0 0 -0.8300 0.9600 0.0000 C 0 0 0 0 0 0 1.6700 2.4100 0.0000 C 0 0 0 0 0 0 1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 2.5000 -0.9600 0.0000 N 0 0 0 0 0 0 1.6700 -2.4100 0.0000 C 0 0 0 0 0 0 -1.6700 -2.4100 0.0000 C 0 0 0 0 0 0 -1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 -0.9600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 13 14 3 0 17 18 3 0 M END > (5234) L133752 > (5234) C14H13N3O > (5234) 239.276840209961 > (5234) > (5234) 66 > (5234) B > (5234) 6 > (5234) MyriaScreenII > (5234) http://myriascreen.com/ > (5234) C1(=C(NC(=C(C1c1oc(cc1)C)C#N)C)C)C#N > (5234) 2,6-dimethyl-4-(5-methyl(2-furyl))-1,4-dihydropyridine-3,5-dicarbonitrile > (5234) 4 > (5234) 4 > (5234) 1 > (5234) -3.71967315673828 > (5234) 2.37075400352478 > (5234) 1 > (5234) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 -1.9300 0.0000 C 0 0 0 0 0 0 0.0000 -2.4100 0.0000 N 0 0 0 0 0 0 0.8300 -1.9300 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.9600 0.0000 O 0 0 0 0 0 0 0.8300 1.9300 0.0000 C 0 0 0 0 0 0 0.0000 2.4100 0.0000 C 0 0 0 0 0 0 -0.8300 0.9600 0.0000 C 0 0 0 0 0 0 1.6700 2.4100 0.0000 Br 0 0 0 0 0 0 1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 2.5000 -0.9600 0.0000 N 0 0 0 0 0 0 1.6700 -2.4100 0.0000 C 0 0 0 0 0 0 -1.6700 -2.4100 0.0000 C 0 0 0 0 0 0 -1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 -0.9600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 13 14 3 0 17 18 3 0 M END > (5235) L133760 > (5235) C13H10BrN3O > (5235) 304.146026611328 > (5235) > (5235) 66 > (5235) C > (5235) 6 > (5235) MyriaScreenII > (5235) http://myriascreen.com/ > (5235) C1(=C(NC(=C(C1c1oc(cc1)Br)C#N)C)C)C#N > (5235) 4-(5-bromo(2-furyl))-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile > (5235) 4 > (5235) 4 > (5235) 1 > (5235) -3.81570935249329 > (5235) 2.60278534889221 > (5235) 1 > (5235) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.8100 -0.4700 0.0000 S 0 0 0 0 0 0 -1.6300 0.0000 0.0000 C 0 0 0 0 0 0 -1.6300 0.9400 0.0000 C 0 0 0 0 0 0 0.0000 0.9400 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8100 -0.4700 0.0000 C 0 0 0 0 0 0 1.6300 0.0000 0.0000 O 0 0 0 0 0 0 2.4500 -0.4700 0.0000 C 0 0 0 0 0 0 0.8100 -1.4100 0.0000 O 0 0 0 0 0 0 0.8200 1.4100 0.0000 N 0 0 0 0 0 0 -2.4500 1.4100 0.0000 C 0 0 0 0 0 0 -2.4500 -0.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 12 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 10 1 0 5 6 1 0 6 7 1 0 6 9 2 0 7 8 1 0 M END > (5236) L133825 > (5236) C8H11NO2S > (5236) 185.246887207031 > (5236) > (5236) 66 > (5236) D > (5236) 6 > (5236) MyriaScreenII > (5236) http://myriascreen.com/ > (5236) s1c(c(c(c1C(OC)=O)N)C)C > (5236) methyl 3-amino-4,5-dimethylthiophene-2-carboxylate > (5236) 3 > (5236) 4 > (5236) 2 > (5236) -3.39139723777771 > (5236) 2.4510657787323 > (5236) 2 > (5236) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 N 0 0 0 0 0 0 1.7300 -0.2500 0.0000 O 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 5 7 1 0 7 8 3 0 10 11 1 0 10 12 1 0 14 15 3 0 M END > (5237) L133841 > (5237) C11H11N3O > (5237) 201.227966308594 > (5237) > (5237) 66 > (5237) E > (5237) 6 > (5237) MyriaScreenII > (5237) http://myriascreen.com/ > (5237) c1(c(n(c(c(c1)C#N)=O)C(C)C)C)C#N > (5237) 2-methyl-1-(methylethyl)-6-oxohydropyridine-3,5-dicarbonitrile > (5237) 4 > (5237) 4 > (5237) 1 > (5237) -3.32198762893677 > (5237) 1.38223659992218 > (5237) 1 > (5237) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 O 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 N 0 0 0 0 0 0 2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.5000 0.0000 I 0 0 0 0 0 0 2.1700 1.5000 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 10 11 1 0 10 17 1 0 11 12 2 0 11 15 1 0 12 13 1 0 12 14 1 0 15 16 3 0 17 18 2 0 17 22 1 0 18 19 1 0 18 24 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 M END > (5238) L134139 > (5238) C19H18FIN2O > (5238) 436.267669677734 > (5238) > (5238) 66 > (5238) F > (5238) 6 > (5238) MyriaScreenII > (5238) http://myriascreen.com/ > (5238) C12=C(C(=O)CC(C2)(C)C)C(C(=C(N1)C)C#N)c1c(ccc(c1)I)F > (5238) 4-(2-fluoro-5-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline- 3-carbonitrile > (5238) 3 > (5238) 4 > (5238) 1 > (5238) -5.21393203735352 > (5238) 5.45378732681274 > (5238) 1 > (5238) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 36 0 0 0 0 0 0 0 0999 V2000 1.3200 5.3300 0.0000 C 0 0 0 0 0 0 0.4200 5.1700 0.0000 C 0 0 0 0 0 0 0.1000 4.3000 0.0000 C 0 0 0 0 0 0 0.6900 3.5900 0.0000 C 0 0 0 0 0 0 1.6000 3.7600 0.0000 C 0 0 0 0 0 0 1.9100 4.6200 0.0000 C 0 0 0 0 0 0 2.8200 4.7800 0.0000 C 0 0 0 0 0 0 3.4100 4.0800 0.0000 C 0 0 0 0 0 0 3.1000 3.2100 0.0000 C 0 0 0 0 0 0 2.1900 3.0500 0.0000 C 0 0 0 0 0 0 0.8500 2.6900 0.0000 C 0 0 0 0 0 0 1.2900 1.8800 0.0000 C 0 0 0 0 0 0 0.6500 1.2200 0.0000 N 0 0 0 0 0 0 -0.1800 1.6200 0.0000 C 0 0 0 0 0 0 -0.0500 2.5300 0.0000 C 0 0 0 0 0 0 -0.9900 1.1900 0.0000 O 0 0 0 0 0 0 0.8100 0.3100 0.0000 C 0 0 0 0 0 0 1.6700 0.0000 0.0000 C 0 0 0 0 0 0 2.5900 0.0000 0.0000 C 0 0 0 0 0 0 3.0500 -0.8000 0.0000 N 0 0 0 0 0 0 3.9700 -0.8000 0.0000 C 0 0 0 0 0 0 4.4300 0.0000 0.0000 N 0 0 0 0 0 0 3.0500 0.7900 0.0000 C 0 0 0 0 0 0 0.1000 -0.2800 0.0000 C 0 0 0 0 0 0 -0.7600 0.0300 0.0000 O 0 0 0 0 0 0 0.2600 -1.1900 0.0000 O 0 0 0 0 0 0 2.2000 1.7500 0.0000 O 0 0 0 0 0 0 -0.8000 4.1400 0.0000 C 0 0 0 0 0 0 -1.4000 4.8400 0.0000 C 0 0 0 0 0 0 -1.0800 5.7100 0.0000 C 0 0 0 0 0 0 -0.1800 5.8700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 15 1 0 2 3 2 0 2 31 1 0 3 4 1 0 3 28 1 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 15 1 0 12 13 1 0 12 27 2 0 13 14 1 0 13 17 1 0 14 15 1 0 14 16 2 0 17 18 1 0 17 24 1 0 18 19 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 22 23 1 0 24 25 1 0 24 26 2 0 28 29 2 0 29 30 1 0 30 31 2 0 M END > (5239) L135631 > (5239) C24H19N3O4 > (5239) 413.432678222656 > (5239) > (5239) 66 > (5239) G > (5239) 6 > (5239) MyriaScreenII > (5239) http://myriascreen.com/ > (5239) C12c3c(C(c4c1cccc4)C1C(N(C(C21)=O)C(Cc1[nH]cnc1)C(O)=O)=O)cccc3 > (5239) 2-(16,19-dioxo-15-azahexacyclo[6.6.4.1<15,18>.0<1,17>.0<2,7>.0<9,14>]nonadeca- 2(7),3,5,9(14),10,12-hexaen-15-yl)-3-imidazol-5-ylpropanoic acid > (5239) 7 > (5239) 4 > (5239) 4 > (5239) -4.96756458282471 > (5239) 4.3216609954834 > (5239) 4 > (5239) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -0.6600 0.0600 0.0000 C 0 0 0 0 0 0 -0.6600 -0.9400 0.0000 C 0 0 0 0 0 0 0.2000 -1.4400 0.0000 N 0 0 0 0 0 0 1.0700 -0.9400 0.0000 C 0 0 0 0 0 0 1.0700 0.0600 0.0000 N 0 0 0 0 0 0 0.2000 0.5600 0.0000 C 0 0 0 0 0 0 0.2000 1.5600 0.0000 O 0 0 0 0 0 0 1.8600 0.6800 0.0000 C 0 0 0 0 0 0 2.8300 0.4600 0.0000 C 0 0 0 0 0 0 3.2600 -0.4500 0.0000 C 0 0 0 0 0 0 2.8200 -1.3500 0.0000 C 0 0 0 0 0 0 1.8500 -1.5600 0.0000 C 0 0 0 0 0 0 -1.5300 -1.4400 0.0000 C 0 0 0 0 0 0 -2.3900 -0.9400 0.0000 C 0 0 0 0 0 0 -2.3900 0.0600 0.0000 C 0 0 0 0 0 0 -1.5300 0.5600 0.0000 C 0 0 0 0 0 0 -3.2600 0.5600 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 12 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > (5240) L135739 > (5240) C13H13FN2O > (5240) 232.257507324219 > (5240) > (5240) 66 > (5240) H > (5240) 6 > (5240) MyriaScreenII > (5240) http://myriascreen.com/ > (5240) c12c(nc3n(c1=O)CCCCC3)ccc(c2)F > (5240) 2-fluoro-11-hydro-6H,7H,8H,9H,10H-azaperhydroepino[2,1-b]quinazolin-12-one > (5240) 3 > (5240) 4 > (5240) 0 > (5240) -3.84903860092163 > (5240) 2.68145084381104 > (5240) 1 > (5240) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.0100 1.7300 0.0000 C 0 0 0 0 0 0 0.8400 1.2300 0.0000 C 0 0 0 0 0 0 1.7200 1.7300 0.0000 O 0 0 0 0 0 0 0.8400 0.2100 0.0000 N 0 0 0 0 0 0 1.7200 -0.2800 0.0000 C 0 0 0 0 0 0 1.7200 -1.2700 0.0000 C 0 0 0 0 0 0 0.8400 -1.7600 0.0000 C 0 0 0 0 0 0 0.8400 -2.7600 0.0000 C 0 0 0 0 0 0 -0.0100 -3.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.7600 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7600 0.0000 C 0 0 0 0 0 0 -0.0100 -1.2700 0.0000 C 0 0 0 0 0 0 1.7200 -3.2500 0.0000 C 0 0 0 0 0 0 2.6000 -2.7600 0.0000 C 0 0 0 0 0 0 2.6000 -1.7600 0.0000 C 0 0 0 0 0 0 -0.0100 2.7200 0.0000 C 0 0 0 0 0 0 -0.8700 3.2100 0.0000 C 0 0 0 0 0 0 -1.7200 2.7200 0.0000 C 0 0 0 0 0 0 -1.7200 1.7300 0.0000 C 0 0 0 0 0 0 -0.8700 1.2300 0.0000 C 0 0 0 0 0 0 -2.6000 1.2000 0.0000 F 0 0 0 0 0 0 -2.6000 3.2500 0.0000 F 0 0 0 0 0 0 0.8700 3.2500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 20 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 15 2 0 7 8 2 0 7 12 1 0 8 9 1 0 8 13 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 14 15 1 0 16 17 1 0 16 23 1 0 17 18 2 0 18 19 1 0 18 22 1 0 19 20 2 0 19 21 1 0 M END > (5241) ST006097 > (5241) C18H12ClF2NO > (5241) 331.748931884766 > (5241) > (5241) 66 > (5241) A > (5241) 7 > (5241) MyriaScreenII > (5241) http://myriascreen.com/ > (5241) c1(C(NCc2c3c(cccc3)ccc2)=O)c(cc(c(c1)F)F)Cl > (5241) (2-chloro-4,5-difluorophenyl)-N-(naphthylmethyl)carboxamide > (5241) 2 > (5241) 4 > (5241) 3 > (5241) -4.99922657012939 > (5241) 5.46262121200562 > (5241) 1 > (5241) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 -1.6000 -0.4500 0.0000 C 0 0 0 0 0 0 -0.6100 -0.4200 0.0000 C 0 0 0 0 0 0 -0.1700 0.4900 0.0000 O 0 0 0 0 0 0 -0.0400 -1.2500 0.0000 N 0 0 0 0 0 0 -0.4800 -2.1300 0.0000 C 0 0 0 0 0 0 0.0700 -2.9600 0.0000 C 0 0 0 0 0 0 -0.3900 -3.9200 0.0000 C 0 0 0 0 0 0 -1.4300 -4.0100 0.0000 C 0 0 0 0 0 0 -1.9100 -4.8800 0.0000 C 0 0 0 0 0 0 -1.9300 -3.1500 0.0000 C 0 0 0 0 0 0 -1.4500 -2.2400 0.0000 N 0 0 0 0 0 0 -1.4700 0.4800 0.0000 C 0 0 0 0 0 0 -2.3400 1.1400 0.0000 C 0 0 0 0 0 0 -2.9800 0.3100 0.0000 C 0 0 0 0 0 0 -3.1400 -0.7000 0.0000 C 0 0 0 0 0 0 -2.3100 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9700 -0.9400 0.0000 C 0 0 0 0 0 0 -3.3600 -0.1200 0.0000 C 0 0 0 0 0 0 -2.5200 -0.6300 0.0000 C 0 0 0 0 0 0 -3.2400 0.8900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 16 1 0 1 19 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 11 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 12 13 1 0 13 14 1 0 13 20 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 M END > (5242) ST006200 > (5242) C17H22N2O > (5242) 270.374572753906 > (5242) > (5242) 66 > (5242) B > (5242) 7 > (5242) MyriaScreenII > (5242) http://myriascreen.com/ > (5242) C12(C(Nc3ncc(cc3)C)=O)CC3CC(C2)CC(C1)C3 > (5242) adamantanyl-N-(5-methyl(2-pyridyl))carboxamide > (5242) 3 > (5242) 4 > (5242) 0 > (5242) -4.83280658721924 > (5242) 5.35293483734131 > (5242) 1 > (5242) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 3.6000 -1.7800 0.0000 C 0 0 0 0 0 0 4.2500 -1.0900 0.0000 C 0 0 0 0 0 0 3.9400 -0.1300 0.0000 C 0 0 0 0 0 0 2.9500 0.0800 0.0000 C 0 0 0 0 0 0 2.2900 -0.6400 0.0000 C 0 0 0 0 0 0 2.6200 -1.6100 0.0000 C 0 0 0 0 0 0 2.6500 1.0700 0.0000 C 0 0 0 0 0 0 3.3300 1.7800 0.0000 C 0 0 0 0 0 0 1.6500 1.2500 0.0000 N 0 0 0 0 0 0 0.9700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.6900 0.0000 C 0 0 0 0 0 0 -0.6500 -0.0400 0.0000 S 0 0 0 0 0 0 -1.6300 0.1400 0.0000 C 0 0 0 0 0 0 -1.9700 1.0700 0.0000 N 0 0 0 0 0 0 -2.9700 1.0700 0.0000 N 0 0 0 0 0 0 -3.2600 0.1200 0.0000 C 0 0 0 0 0 0 -4.2500 -0.1900 0.0000 N 0 0 0 0 0 0 -2.4600 -0.4500 0.0000 S 0 0 0 0 0 0 1.3100 -0.4500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 10 19 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 M END > (5243) ST006208 > (5243) C12H14N4OS2 > (5243) 294.401519775391 > (5243) > (5243) 66 > (5243) C > (5243) 7 > (5243) MyriaScreenII > (5243) http://myriascreen.com/ > (5243) c1ccc(C(NC(CSc2sc(nn2)N)=O)C)cc1 > (5243) 2-(5-amino(1,3,4-thiadiazol-2-ylthio))-N-(phenylethyl)acetamide > (5243) 5 > (5243) 4 > (5243) 4 > (5243) -3.88431715965271 > (5243) 2.80915689468384 > (5243) 1 > (5243) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 2.6100 3.0100 0.0000 C 0 0 0 0 0 0 3.4800 2.5200 0.0000 C 0 0 0 0 0 0 3.4800 1.5100 0.0000 C 0 0 0 0 0 0 2.6100 1.0200 0.0000 C 0 0 0 0 0 0 1.7500 1.5100 0.0000 C 0 0 0 0 0 0 1.7500 2.5200 0.0000 C 0 0 0 0 0 0 2.6100 0.0200 0.0000 C 0 0 0 0 0 0 1.7500 -0.4800 0.0000 C 0 0 0 0 0 0 1.7500 -1.4800 0.0000 N 0 0 0 0 0 0 0.8900 -1.9700 0.0000 C 0 0 0 0 0 0 0.0100 -1.4800 0.0000 C 0 0 0 0 0 0 0.0100 -0.4800 0.0000 S 0 0 0 0 0 0 -0.8900 -0.0500 0.0000 C 0 0 0 0 0 0 -1.1900 0.9000 0.0000 N 0 0 0 0 0 0 -2.1800 0.9000 0.0000 N 0 0 0 0 0 0 -2.5000 -0.0200 0.0000 C 0 0 0 0 0 0 -3.4800 -0.3100 0.0000 N 0 0 0 0 0 0 -1.7000 -0.6200 0.0000 S 0 0 0 0 0 0 0.8900 -3.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 19 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 M END > (5244) ST006222 > (5244) C12H14N4OS2 > (5244) 294.401519775391 > (5244) > (5244) 66 > (5244) D > (5244) 7 > (5244) MyriaScreenII > (5244) http://myriascreen.com/ > (5244) c1ccc(CCNC(CSc2sc(nn2)N)=O)cc1 > (5244) 2-(5-amino(1,3,4-thiadiazol-2-ylthio))-N-(2-phenylethyl)acetamide > (5244) 5 > (5244) 4 > (5244) 5 > (5244) -3.87458205223084 > (5244) 2.72018837928772 > (5244) 1 > (5244) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -3.6100 3.0800 0.0000 C 0 0 0 0 0 0 -4.2900 2.3600 0.0000 C 0 0 0 0 0 0 -4.0100 1.3800 0.0000 C 0 0 0 0 0 0 -3.0600 1.1400 0.0000 C 0 0 0 0 0 0 -2.3500 1.8600 0.0000 C 0 0 0 0 0 0 -2.6300 2.8300 0.0000 C 0 0 0 0 0 0 -2.7700 0.2300 0.0000 N 0 0 0 0 0 0 -1.8600 -0.1400 0.0000 C 0 0 0 0 0 0 -1.0100 0.3800 0.0000 S 0 0 0 0 0 0 -0.1200 -0.0700 0.0000 C 0 0 0 0 0 0 -0.0600 -1.0700 0.0000 C 0 0 0 0 0 0 -0.9300 -1.6300 0.0000 O 0 0 0 0 0 0 0.8300 -1.5600 0.0000 N 0 0 0 0 0 0 1.6700 -1.0600 0.0000 C 0 0 0 0 0 0 2.5400 -1.5600 0.0000 C 0 0 0 0 0 0 2.5400 -2.5800 0.0000 C 0 0 0 0 0 0 3.4000 -3.0800 0.0000 C 0 0 0 0 0 0 4.2900 -2.5800 0.0000 C 0 0 0 0 0 0 4.2600 -1.6000 0.0000 C 0 0 0 0 0 0 3.4000 -1.0600 0.0000 C 0 0 0 0 0 0 -1.9000 -1.1200 0.0000 N 0 0 0 0 0 0 -2.8800 -1.3700 0.0000 N 0 0 0 0 0 0 -3.4200 -0.5700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 23 1 0 8 9 1 0 8 21 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 1 0 22 23 2 0 M END > (5245) ST006246 > (5245) C16H15N5OS > (5245) 325.394195556641 > (5245) > (5245) 66 > (5245) E > (5245) 7 > (5245) MyriaScreenII > (5245) http://myriascreen.com/ > (5245) c1ccc(n2c(nnn2)SCC(NCc2ccccc2)=O)cc1 > (5245) 2-(1-phenyl(1,2,3,4-tetraazol-5-ylthio))-N-benzylacetamide > (5245) 6 > (5245) 4 > (5245) 4 > (5245) -4.62694215774536 > (5245) 4.04433250427246 > (5245) 1 > (5245) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.4100 -2.1400 0.0000 C 0 0 0 0 0 0 0.5800 -2.1400 0.0000 S 0 0 0 0 0 0 1.0800 -3.0200 0.0000 C 0 0 0 0 0 0 2.1000 -3.0200 0.0000 C 0 0 0 0 0 0 2.5900 -2.1400 0.0000 N 0 0 0 0 0 0 2.1000 -1.2800 0.0000 C 0 0 0 0 0 0 2.6100 -0.4300 0.0000 C 0 0 0 0 0 0 2.1100 0.4300 0.0000 C 0 0 0 0 0 0 2.6100 1.3000 0.0000 C 0 0 0 0 0 0 2.1100 2.1600 0.0000 C 0 0 0 0 0 0 1.1200 2.1600 0.0000 C 0 0 0 0 0 0 0.6100 1.3000 0.0000 C 0 0 0 0 0 0 1.1200 0.4300 0.0000 C 0 0 0 0 0 0 0.6100 3.0600 0.0000 O 0 0 0 0 0 0 1.1400 3.9000 0.0000 C 0 0 0 0 0 0 2.6100 3.0400 0.0000 O 0 0 0 0 0 0 3.6400 3.0200 0.0000 C 0 0 0 0 0 0 2.5900 -3.9000 0.0000 O 0 0 0 0 0 0 -0.9600 -2.9300 0.0000 S 0 0 0 0 0 0 -1.9200 -2.6400 0.0000 C 0 0 0 0 0 0 -1.9200 -1.6300 0.0000 C 0 0 0 0 0 0 -2.7800 -1.1500 0.0000 C 0 0 0 0 0 0 -3.6400 -1.6300 0.0000 C 0 0 0 0 0 0 -3.6400 -2.6400 0.0000 C 0 0 0 0 0 0 -2.7800 -3.1300 0.0000 C 0 0 0 0 0 0 -0.9600 -1.3200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 26 2 0 2 3 1 0 3 4 1 0 4 5 1 0 4 18 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 10 16 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 16 17 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 26 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (5246) ST006276 > (5246) C19H20N2O3S2 > (5246) 388.511474609375 > (5246) > (5246) 66 > (5246) F > (5246) 7 > (5246) MyriaScreenII > (5246) http://myriascreen.com/ > (5246) c1(nc2ccccc2s1)SCC(=O)NCCc1cc(OC)c(cc1)OC > (5246) 2-benzothiazol-2-ylthio-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide > (5246) 5 > (5246) 4 > (5246) 8 > (5246) -5.2577018737793 > (5246) 5.14524793624878 > (5246) 3 > (5246) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -0.0900 1.7200 0.0000 C 0 0 0 0 0 0 -1.1800 1.7200 0.0000 C 0 0 0 0 0 0 -1.6500 0.9000 0.0000 C 0 0 0 0 0 0 -1.2200 0.0200 0.0000 C 0 0 0 0 0 0 -0.1100 0.0400 0.0000 C 0 0 0 0 0 0 0.3500 0.8500 0.0000 C 0 0 0 0 0 0 -1.7600 -0.7400 0.0000 N 0 0 0 0 0 0 -2.7100 -0.7400 0.0000 C 0 0 0 0 0 0 -3.3300 0.0100 0.0000 C 0 0 0 0 0 0 -3.1400 0.9700 0.0000 C 0 0 0 0 0 0 -3.8600 1.6200 0.0000 C 0 0 0 0 0 0 -4.8000 1.3500 0.0000 C 0 0 0 0 0 0 -4.9900 0.3700 0.0000 C 0 0 0 0 0 0 -4.2700 -0.2600 0.0000 C 0 0 0 0 0 0 -5.5300 2.0200 0.0000 O 0 0 0 0 0 0 -6.4600 1.7300 0.0000 C 0 0 0 0 0 0 -3.0000 -1.7000 0.0000 N 0 0 0 0 0 0 -2.2000 -2.2400 0.0000 N 0 0 0 0 0 0 -1.4100 -1.6500 0.0000 C 0 0 0 0 0 0 -0.4000 -2.0900 0.0000 S 0 0 0 0 0 0 0.5800 -1.6000 0.0000 C 0 0 0 0 0 0 1.6500 -2.1200 0.0000 C 0 0 0 0 0 0 1.6500 -3.1700 0.0000 O 0 0 0 0 0 0 2.5100 -1.6500 0.0000 N 0 0 0 0 0 0 3.3500 -2.2100 0.0000 C 0 0 0 0 0 0 4.2800 -1.8500 0.0000 C 0 0 0 0 0 0 4.8700 -2.6400 0.0000 C 0 0 0 0 0 0 4.3400 -3.4200 0.0000 C 0 0 0 0 0 0 3.3500 -3.2000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 19 1 0 8 9 1 0 8 17 2 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 25 29 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > (5247) ST006312 > (5247) C22H24N4O2S > (5247) 408.524322509766 > (5247) > (5247) 66 > (5247) G > (5247) 7 > (5247) MyriaScreenII > (5247) http://myriascreen.com/ > (5247) c1ccc(n2c(nnc2SCC(NC2CCCC2)=O)c2ccc(cc2)OC)cc1 > (5247) N-cyclopentyl-2-[5-(4-methoxyphenyl)-4-phenyl(1,2,4-triazol-3-ylthio)]acetamid e > (5247) 6 > (5247) 4 > (5247) 4 > (5247) -5.59560346603394 > (5247) 5.81606340408325 > (5247) 2 > (5247) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 1.3100 -1.2400 0.0000 C 0 0 0 0 0 0 0.4300 -1.7300 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2400 0.0000 S 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -2.7500 0.0000 C 0 0 0 0 0 0 -2.1600 -3.2500 0.0000 C 0 0 0 0 0 0 -1.2900 -2.7500 0.0000 N 0 0 0 0 0 0 2.1700 -1.7300 0.0000 O 0 0 0 0 0 0 1.2900 -0.2400 0.0000 N 0 0 0 0 0 0 2.1700 0.2600 0.0000 C 0 0 0 0 0 0 2.1600 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7600 0.0000 C 0 0 0 0 0 0 3.0200 2.7500 0.0000 C 0 0 0 0 0 0 2.1600 3.2500 0.0000 C 0 0 0 0 0 0 1.2900 2.7400 0.0000 C 0 0 0 0 0 0 1.2900 1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (5248) ST006383 > (5248) C14H14N2OS > (5248) 258.344055175781 > (5248) > (5248) 66 > (5248) H > (5248) 7 > (5248) MyriaScreenII > (5248) http://myriascreen.com/ > (5248) C(NCc1ccccc1)(=O)CSc1ncccc1 > (5248) N-benzyl-2-(2-pyridylthio)acetamide > (5248) 3 > (5248) 4 > (5248) 4 > (5248) -4.07753324508667 > (5248) 3.11727499961853 > (5248) 1 > (5248) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 0.5000 -1.6900 0.0000 C 0 0 0 0 0 0 -0.3700 -1.1800 0.0000 C 0 0 0 0 0 0 -1.2300 -1.6900 0.0000 C 0 0 0 0 0 0 -1.2300 -2.6900 0.0000 C 0 0 0 0 0 0 -2.1000 -3.1900 0.0000 C 0 0 0 0 0 0 -2.9700 -2.6900 0.0000 C 0 0 0 0 0 0 -3.2300 -3.6500 0.0000 C 0 0 0 0 0 0 -3.8300 -3.1900 0.0000 C 0 0 0 0 0 0 -2.9700 -1.6900 0.0000 C 0 0 0 0 0 0 -2.1000 -1.1800 0.0000 C 0 0 0 0 0 0 -2.1000 -0.1900 0.0000 O 0 0 0 0 0 0 -0.3700 -3.1900 0.0000 O 0 0 0 0 0 0 0.5000 -2.6900 0.0000 C 0 0 0 0 0 0 1.3800 -3.2000 0.0000 N 0 0 0 0 0 0 -0.3700 -0.1800 0.0000 C 0 0 0 0 0 0 -0.6800 0.7600 0.0000 C 0 0 0 0 0 0 0.1400 1.3500 0.0000 C 0 0 0 0 0 0 0.9400 0.7600 0.0000 C 0 0 0 0 0 0 1.9100 1.0300 0.0000 C 0 0 0 0 0 0 2.1600 1.9900 0.0000 C 0 0 0 0 0 0 3.1200 2.2600 0.0000 C 0 0 0 0 0 0 3.8300 1.5600 0.0000 C 0 0 0 0 0 0 3.5700 0.5900 0.0000 C 0 0 0 0 0 0 2.6200 0.3200 0.0000 C 0 0 0 0 0 0 1.4500 2.6900 0.0000 N 0 0 0 0 0 0 1.7000 3.6500 0.0000 O 0 0 0 0 0 0 0.4900 2.4100 0.0000 O 0 0 0 0 0 0 0.6300 -0.1800 0.0000 O 0 0 0 0 0 0 1.3800 -1.1800 0.0000 C 0 0 0 0 0 0 2.2300 -0.6700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 29 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 12 13 1 0 13 14 1 0 15 16 2 0 15 28 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 28 1 0 19 20 1 0 19 24 2 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 25 26 2 0 25 27 1 0 29 30 3 0 M CHG 2 25 1 27 -1 M END > (5249) ST006552 > (5249) C22H19N3O5 > (5249) 405.410095214844 > (5249) > (5249) 66 > (5249) A > (5249) 8 > (5249) MyriaScreenII > (5249) http://myriascreen.com/ > (5249) C=1(C(C=2C(CC(CC2OC1N)(C)C)=O)c1oc(c2c([N+]([O-])=O)cccc2)cc1)C#N > (5249) 2-amino-7,7-dimethyl-4-[5-(2-nitrophenyl)(2-furyl)]-5-oxo-4H-6,7,8-trihydrochr omene-3-carbonitrile > (5249) 8 > (5249) 4 > (5249) 2 > (5249) -4.93549346923828 > (5249) 4.18620014190674 > (5249) 5 > (5249) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 -0.2000 -1.5300 0.0000 C 0 0 0 0 0 0 -1.0600 -1.0200 0.0000 C 0 0 0 0 0 0 -1.9300 -1.5300 0.0000 C 0 0 0 0 0 0 -1.9300 -2.5400 0.0000 C 0 0 0 0 0 0 -2.7900 -3.0400 0.0000 C 0 0 0 0 0 0 -3.6600 -2.5400 0.0000 C 0 0 0 0 0 0 -3.6600 -1.5300 0.0000 C 0 0 0 0 0 0 -2.7900 -1.0300 0.0000 C 0 0 0 0 0 0 -2.7900 -0.0300 0.0000 O 0 0 0 0 0 0 -4.5300 -3.0400 0.0000 C 0 0 0 0 0 0 -3.9200 -3.5000 0.0000 C 0 0 0 0 0 0 -1.0600 -3.0300 0.0000 O 0 0 0 0 0 0 -0.2000 -2.5200 0.0000 C 0 0 0 0 0 0 0.6700 -3.0300 0.0000 N 0 0 0 0 0 0 -1.0600 -0.0100 0.0000 C 0 0 0 0 0 0 -0.1900 0.4900 0.0000 C 0 0 0 0 0 0 -0.1800 1.4800 0.0000 C 0 0 0 0 0 0 -1.0500 2.0000 0.0000 C 0 0 0 0 0 0 -1.9300 1.4800 0.0000 C 0 0 0 0 0 0 -1.9300 0.4900 0.0000 C 0 0 0 0 0 0 -1.0600 3.0000 0.0000 O 0 0 0 0 0 0 -0.2000 3.5000 0.0000 C 0 0 0 0 0 0 0.6800 1.9800 0.0000 C 0 0 0 0 0 0 1.5400 1.4800 0.0000 O 0 0 0 0 0 0 2.5400 1.4800 0.0000 C 0 0 0 0 0 0 3.0400 2.3400 0.0000 C 0 0 0 0 0 0 4.0200 2.3500 0.0000 C 0 0 0 0 0 0 4.5200 3.2100 0.0000 C 0 0 0 0 0 0 4.5300 1.4800 0.0000 C 0 0 0 0 0 0 4.0200 0.6200 0.0000 C 0 0 0 0 0 0 4.5200 -0.2400 0.0000 C 0 0 0 0 0 0 3.0400 0.6200 0.0000 C 0 0 0 0 0 0 0.6700 -1.0200 0.0000 C 0 0 0 0 0 0 1.1800 -0.1600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 33 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 10 1 0 6 11 1 0 7 8 1 0 8 9 2 0 12 13 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 23 1 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 32 2 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 33 34 3 0 M END > (5250) ST006558 > (5250) C28H30N2O4 > (5250) 458.557281494141 > (5250) > (5250) 66 > (5250) B > (5250) 8 > (5250) MyriaScreenII > (5250) http://myriascreen.com/ > (5250) C=1(C(C=2C(CC(CC2OC1N)(C)C)=O)c1cc(COc2cc(C)cc(c2)C)c(cc1)OC)C#N > (5250) 2-amino-4-{3-[(3,5-dimethylphenoxy)methyl]-4-methoxyphenyl}-7,7-dimethyl-5-oxo -4H-6,7,8-trihydrochromene-3-carbonitrile > (5250) 6 > (5250) 3 > (5250) 4 > (5250) -5.98315763473511 > (5250) 6.29291582107544 > (5250) 4 > (5250) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -1.6600 -1.2000 0.0000 C 0 0 0 0 0 0 -0.7900 -0.7000 0.0000 C 0 0 0 0 0 0 0.0700 -1.2000 0.0000 C 0 0 0 0 0 0 0.0700 -2.2000 0.0000 C 0 0 0 0 0 0 0.9400 -2.7000 0.0000 C 0 0 0 0 0 0 1.8100 -2.2000 0.0000 C 0 0 0 0 0 0 1.8100 -1.2000 0.0000 C 0 0 0 0 0 0 0.9400 -0.7000 0.0000 C 0 0 0 0 0 0 0.9400 0.3000 0.0000 O 0 0 0 0 0 0 2.0600 -3.1700 0.0000 C 0 0 0 0 0 0 2.8100 -2.2000 0.0000 C 0 0 0 0 0 0 -0.7900 -2.7000 0.0000 O 0 0 0 0 0 0 -1.6600 -2.2000 0.0000 C 0 0 0 0 0 0 -2.5300 -2.7200 0.0000 N 0 0 0 0 0 0 -0.7900 0.3000 0.0000 C 0 0 0 0 0 0 -1.1000 1.2500 0.0000 C 0 0 0 0 0 0 -0.2800 1.8300 0.0000 C 0 0 0 0 0 0 0.5200 1.2500 0.0000 C 0 0 0 0 0 0 1.4800 1.5100 0.0000 C 0 0 0 0 0 0 1.7400 2.4800 0.0000 C 0 0 0 0 0 0 2.7000 2.7400 0.0000 C 0 0 0 0 0 0 3.4000 2.0400 0.0000 C 0 0 0 0 0 0 3.1400 1.0700 0.0000 C 0 0 0 0 0 0 2.1900 0.8100 0.0000 C 0 0 0 0 0 0 1.0300 3.1700 0.0000 Cl 0 0 0 0 0 0 0.2100 0.3000 0.0000 O 0 0 0 0 0 0 -2.5300 -0.7000 0.0000 C 0 0 0 0 0 0 -3.4000 -0.2000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 27 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 10 1 0 6 11 1 0 7 8 1 0 8 9 2 0 12 13 1 0 13 14 1 0 15 16 2 0 15 26 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 26 1 0 19 20 1 0 19 24 2 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 27 28 3 0 M END > (5251) ST006559 > (5251) C22H19ClN2O3 > (5251) 394.857238769531 > (5251) > (5251) 66 > (5251) C > (5251) 8 > (5251) MyriaScreenII > (5251) http://myriascreen.com/ > (5251) C=1(C(C=2C(CC(CC2OC1N)(C)C)=O)c1oc(c2c(Cl)cccc2)cc1)C#N > (5251) 2-amino-4-[5-(2-chlorophenyl)(2-furyl)]-7,7-dimethyl-5-oxo-4H-6,7,8-trihydroch romene-3-carbonitrile > (5251) 5 > (5251) 4 > (5251) 2 > (5251) -5.15634536743164 > (5251) 4.96428871154785 > (5251) 3 > (5251) 2 $$$$ 12131116032D http://www.chemnavigator.com 35 38 0 0 0 0 0 0 0 0999 V2000 0.4300 -2.7900 0.0000 C 0 0 0 0 0 0 -0.4400 -2.2900 0.0000 C 0 0 0 0 0 0 -1.3000 -2.7900 0.0000 C 0 0 0 0 0 0 -1.3000 -3.7900 0.0000 C 0 0 0 0 0 0 -2.1600 -4.2900 0.0000 C 0 0 0 0 0 0 -3.0300 -3.7900 0.0000 C 0 0 0 0 0 0 -3.0300 -2.7900 0.0000 C 0 0 0 0 0 0 -2.1600 -2.2900 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2900 0.0000 O 0 0 0 0 0 0 -3.2800 -4.7500 0.0000 C 0 0 0 0 0 0 -3.8900 -4.2900 0.0000 C 0 0 0 0 0 0 -0.4400 -4.2900 0.0000 O 0 0 0 0 0 0 0.4300 -3.7900 0.0000 C 0 0 0 0 0 0 1.3000 -4.3000 0.0000 N 0 0 0 0 0 0 -0.4400 -1.2900 0.0000 C 0 0 0 0 0 0 0.4300 -0.7900 0.0000 C 0 0 0 0 0 0 0.4300 0.2200 0.0000 C 0 0 0 0 0 0 -0.4400 0.7200 0.0000 C 0 0 0 0 0 0 -1.3000 0.2200 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7900 0.0000 C 0 0 0 0 0 0 -0.4400 1.7200 0.0000 O 0 0 0 0 0 0 0.4200 2.2100 0.0000 C 0 0 0 0 0 0 1.3000 0.7200 0.0000 C 0 0 0 0 0 0 1.3000 1.7300 0.0000 O 0 0 0 0 0 0 2.1600 2.2300 0.0000 C 0 0 0 0 0 0 2.1600 3.2300 0.0000 C 0 0 0 0 0 0 3.0200 3.7300 0.0000 C 0 0 0 0 0 0 3.8900 3.2300 0.0000 C 0 0 0 0 0 0 3.8900 2.2300 0.0000 C 0 0 0 0 0 0 3.0200 1.7300 0.0000 C 0 0 0 0 0 0 1.2800 3.7400 0.0000 N 0 0 0 0 0 0 1.3000 4.7500 0.0000 O 0 0 0 0 0 0 0.4200 3.2400 0.0000 O 0 0 0 0 0 0 1.3000 -2.2900 0.0000 C 0 0 0 0 0 0 2.1700 -1.7900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 34 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 10 1 0 6 11 1 0 7 8 1 0 8 9 2 0 12 13 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 23 1 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 30 2 0 26 27 2 0 26 31 1 0 27 28 1 0 28 29 2 0 29 30 1 0 31 32 2 0 31 33 1 0 34 35 3 0 M CHG 2 31 1 33 -1 M END > (5252) ST006561 > (5252) C26H25N3O6 > (5252) 475.501129150391 > (5252) > (5252) 66 > (5252) D > (5252) 8 > (5252) MyriaScreenII > (5252) http://myriascreen.com/ > (5252) C=1(C(C=2C(CC(CC2OC1N)(C)C)=O)c1cc(COc2c([N+]([O-])=O)cccc2)c(cc1)OC)C#N > (5252) 2-amino-4-{4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl}-7,7-dimethyl-5-oxo-4H-6 ,7,8-trihydrochromene-3-carbonitrile > (5252) 9 > (5252) 4 > (5252) 5 > (5252) -5.50383567810059 > (5252) 4.92326307296753 > (5252) 6 > (5252) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 0.0500 -2.2800 0.0000 C 0 0 0 0 0 0 -0.8100 -1.7800 0.0000 C 0 0 0 0 0 0 -1.6700 -2.2800 0.0000 C 0 0 0 0 0 0 -1.6700 -3.2800 0.0000 C 0 0 0 0 0 0 -2.5400 -3.7800 0.0000 C 0 0 0 0 0 0 -3.4000 -3.2800 0.0000 C 0 0 0 0 0 0 -3.6600 -4.2500 0.0000 C 0 0 0 0 0 0 -3.4000 -2.2800 0.0000 C 0 0 0 0 0 0 -2.5400 -1.7800 0.0000 C 0 0 0 0 0 0 -2.5400 -0.7900 0.0000 O 0 0 0 0 0 0 -4.3800 -3.1100 0.0000 C 0 0 0 0 0 0 -0.8100 -3.7800 0.0000 O 0 0 0 0 0 0 0.0500 -3.2800 0.0000 C 0 0 0 0 0 0 0.9200 -3.7900 0.0000 N 0 0 0 0 0 0 -0.8100 -0.7800 0.0000 C 0 0 0 0 0 0 0.0500 -0.2900 0.0000 C 0 0 0 0 0 0 0.0500 0.7200 0.0000 C 0 0 0 0 0 0 -0.8100 1.2200 0.0000 C 0 0 0 0 0 0 -1.6700 0.7200 0.0000 C 0 0 0 0 0 0 -1.6700 -0.2900 0.0000 C 0 0 0 0 0 0 -0.8100 2.2200 0.0000 O 0 0 0 0 0 0 0.0500 2.7200 0.0000 C 0 0 0 0 0 0 0.9200 1.2300 0.0000 C 0 0 0 0 0 0 0.9200 2.2400 0.0000 O 0 0 0 0 0 0 1.7800 2.7300 0.0000 C 0 0 0 0 0 0 2.6400 2.2400 0.0000 C 0 0 0 0 0 0 3.5100 2.7300 0.0000 C 0 0 0 0 0 0 3.5100 3.7300 0.0000 C 0 0 0 0 0 0 2.6400 4.2300 0.0000 C 0 0 0 0 0 0 1.7800 3.7300 0.0000 C 0 0 0 0 0 0 0.9100 4.2500 0.0000 Cl 0 0 0 0 0 0 4.3800 2.2200 0.0000 Cl 0 0 0 0 0 0 0.9200 -1.7800 0.0000 C 0 0 0 0 0 0 1.8000 -1.2900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 33 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 11 1 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 23 1 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 27 32 1 0 28 29 1 0 29 30 2 0 30 31 1 0 33 34 3 0 M END > (5253) ST006568 > (5253) C26H24Cl2N2O4 > (5253) 499.393035888672 > (5253) > (5253) 66 > (5253) E > (5253) 8 > (5253) MyriaScreenII > (5253) http://myriascreen.com/ > (5253) C=1(C(C=2C(CC(CC2OC1N)(C)C)=O)c1cc(COc2cc(Cl)ccc2Cl)c(cc1)OC)C#N > (5253) 2-amino-4-{3-[(2,5-dichlorophenoxy)methyl]-4-methoxyphenyl}-7,7-dimethyl-5-oxo -4H-6,7,8-trihydrochromene-3-carbonitrile > (5253) 6 > (5253) 3 > (5253) 5 > (5253) -5.96472787857056 > (5253) 6.2381763458252 > (5253) 4 > (5253) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.4300 -1.5100 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -3.0000 0.0000 C 0 0 0 0 0 0 2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 3.0400 -3.0100 0.0000 C 0 0 0 0 0 0 2.1700 -1.5100 0.0000 O 0 0 0 0 0 0 1.3000 -1.0100 0.0000 C 0 0 0 0 0 0 1.3000 -0.0100 0.0000 O 0 0 0 0 0 0 -0.4300 -3.0000 0.0000 O 0 0 0 0 0 0 -1.2900 -2.5000 0.0000 C 0 0 0 0 0 0 -1.2900 -1.5100 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0100 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -1.2900 1.5000 0.0000 C 0 0 0 0 0 0 -1.2900 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 2.0100 0.0000 N 0 0 0 0 0 0 -3.0300 1.5100 0.0000 O 0 0 0 0 0 0 -2.1600 3.0100 0.0000 O 0 0 0 0 0 0 -2.1700 -1.0100 0.0000 C 0 0 0 0 0 0 -3.0400 -0.5100 0.0000 N 0 0 0 0 0 0 -2.1700 -3.0100 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 12 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 2 0 10 24 1 0 11 12 1 0 11 22 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 2 0 22 23 3 0 M CHG 2 19 1 20 -1 M END > (5254) ST006572 > (5254) C16H11N3O5 > (5254) 325.280548095703 > (5254) > (5254) 66 > (5254) F > (5254) 8 > (5254) MyriaScreenII > (5254) http://myriascreen.com/ > (5254) c12c(OC(=C(C1c1cc([N+]([O-])=O)ccc1)C#N)N)cc(oc2=O)C > (5254) 2-amino-7-methyl-4-(3-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile > (5254) 8 > (5254) 4 > (5254) 1 > (5254) -3.82591938972473 > (5254) 1.98216211795807 > (5254) 5 > (5254) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -0.7400 -0.2700 0.0000 C 0 0 0 0 0 0 -1.6100 -0.6600 0.0000 C 0 0 0 0 0 0 -2.4500 -0.1100 0.0000 O 0 0 0 0 0 0 -1.5500 -1.6200 0.0000 N 0 0 0 0 0 0 -2.2300 -2.3200 0.0000 C 0 0 0 0 0 0 -3.1500 -2.1300 0.0000 C 0 0 0 0 0 0 -3.8400 -2.8300 0.0000 C 0 0 0 0 0 0 -3.5900 -3.7900 0.0000 C 0 0 0 0 0 0 -2.5600 -4.0300 0.0000 C 0 0 0 0 0 0 -1.9400 -3.2600 0.0000 C 0 0 0 0 0 0 -0.6300 -1.8200 0.0000 N 0 0 0 0 0 0 -0.1100 -1.0100 0.0000 C 0 0 0 0 0 0 0.8700 -0.9800 0.0000 C 0 0 0 0 0 0 -0.2300 -2.7300 0.0000 C 0 0 0 0 0 0 -0.4500 1.4700 0.0000 N 0 0 0 0 0 0 -0.3100 2.4300 0.0000 C 0 0 0 0 0 0 -1.0700 3.0300 0.0000 C 0 0 0 0 0 0 -2.0000 2.7100 0.0000 C 0 0 0 0 0 0 -2.7600 3.3400 0.0000 C 0 0 0 0 0 0 -3.6600 3.0000 0.0000 C 0 0 0 0 0 0 -3.8200 2.0900 0.0000 C 0 0 0 0 0 0 -3.0600 1.4400 0.0000 C 0 0 0 0 0 0 -2.1300 1.7400 0.0000 C 0 0 0 0 0 0 -0.8800 4.0300 0.0000 O 0 0 0 0 0 0 0.6100 2.7500 0.0000 N 0 0 0 0 0 0 1.3800 2.1500 0.0000 C 0 0 0 0 0 0 2.2900 2.5100 0.0000 C 0 0 0 0 0 0 2.4200 3.4600 0.0000 C 0 0 0 0 0 0 3.4300 3.6500 0.0000 C 0 0 0 0 0 0 3.8400 2.8100 0.0000 C 0 0 0 0 0 0 3.1800 2.0900 0.0000 S 0 0 0 0 0 0 1.2400 1.2000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 15 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 14 1 0 12 13 1 0 15 16 1 0 16 17 1 0 16 25 1 0 17 18 1 0 17 24 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 25 26 1 0 26 27 1 0 26 32 2 0 27 28 2 0 27 31 1 0 28 29 1 0 29 30 2 0 30 31 1 0 M END > (5255) ST006625 > (5255) C24H22N4O3S > (5255) 446.529846191406 > (5255) > (5255) 66 > (5255) G > (5255) 8 > (5255) MyriaScreenII > (5255) http://myriascreen.com/ > (5255) c1(c(n(c2ccccc2)n(c1C)C)=O)NC(NC(c1sccc1)=O)C(=O)c1ccccc1 > (5255) N-{1-[(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))amino]-2-oxo-2-phenylethy l}-2-thienylcarboxamide > (5255) 7 > (5255) 4 > (5255) 4 > (5255) -4.9307713508606 > (5255) 3.20324277877808 > (5255) 3 > (5255) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 3.0700 -0.6800 0.0000 C 0 0 0 0 0 0 3.6900 0.1300 0.0000 C 0 0 0 0 0 0 3.4500 1.0700 0.0000 O 0 0 0 0 0 0 4.6100 -0.2200 0.0000 N 0 0 0 0 0 0 5.4900 0.2400 0.0000 C 0 0 0 0 0 0 6.3300 -0.2300 0.0000 C 0 0 0 0 0 0 7.2100 0.2200 0.0000 C 0 0 0 0 0 0 7.2100 1.2500 0.0000 C 0 0 0 0 0 0 6.3600 1.7300 0.0000 C 0 0 0 0 0 0 5.4700 1.2600 0.0000 C 0 0 0 0 0 0 4.6300 -1.2100 0.0000 N 0 0 0 0 0 0 3.6600 -1.4900 0.0000 C 0 0 0 0 0 0 3.3300 -2.4600 0.0000 C 0 0 0 0 0 0 5.4300 -1.7700 0.0000 C 0 0 0 0 0 0 2.1000 -0.7600 0.0000 N 0 0 0 0 0 0 1.5300 0.0700 0.0000 C 0 0 0 0 0 0 0.5300 -0.0100 0.0000 C 0 0 0 0 0 0 -0.0400 0.8200 0.0000 C 0 0 0 0 0 0 -1.0700 0.7300 0.0000 N 0 0 0 0 0 0 -1.6200 -0.1100 0.0000 C 0 0 0 0 0 0 -1.2300 -1.0800 0.0000 S 0 0 0 0 0 0 -2.5700 0.1400 0.0000 S 0 0 0 0 0 0 -2.6400 1.1200 0.0000 C 0 0 0 0 0 0 -1.6900 1.5000 0.0000 C 0 0 0 0 0 0 -1.4500 2.4600 0.0000 O 0 0 0 0 0 0 -3.4200 1.7600 0.0000 C 0 0 0 0 0 0 -4.4000 1.3700 0.0000 C 0 0 0 0 0 0 -4.5600 0.4000 0.0000 C 0 0 0 0 0 0 -5.4900 0.0800 0.0000 C 0 0 0 0 0 0 -6.2500 0.6800 0.0000 C 0 0 0 0 0 0 -6.0700 1.7000 0.0000 C 0 0 0 0 0 0 -5.1300 2.0200 0.0000 C 0 0 0 0 0 0 -7.2100 0.3100 0.0000 F 0 0 0 0 0 0 1.9300 0.9900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 15 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 11 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 14 1 0 12 13 1 0 15 16 1 0 16 17 1 0 16 34 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 23 26 2 0 24 25 2 0 26 27 1 0 27 28 1 0 27 32 2 0 28 29 2 0 29 30 1 0 30 31 2 0 30 33 1 0 31 32 1 0 M END > (5256) ST006673 > (5256) C24H21FN4O3S2 > (5256) 496.586303710938 > (5256) > (5256) 66 > (5256) H > (5256) 8 > (5256) MyriaScreenII > (5256) http://myriascreen.com/ > (5256) c1(c(n(c2ccccc2)n(c1C)C)=O)NC(CCN1C(SC(/C1=O)=C\c1ccc(cc1)F)=S)=O > (5256) N-(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))-3-{5-[(4-fluorophenyl)methyl ene]-4-oxo-2-thioxo(1,3-thiazolidin-3-yl)}propanamide > (5256) 7 > (5256) 4 > (5256) 3 > (5256) -5.19582414627075 > (5256) 3.29383540153503 > (5256) 3 > (5256) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 2.5600 0.0100 0.0000 C 0 0 0 0 0 0 3.0600 -0.8600 0.0000 C 0 0 0 0 0 0 2.6700 -1.7700 0.0000 O 0 0 0 0 0 0 4.0500 -0.6300 0.0000 N 0 0 0 0 0 0 4.7800 -1.2900 0.0000 C 0 0 0 0 0 0 5.7100 -0.9700 0.0000 C 0 0 0 0 0 0 6.4700 -1.6100 0.0000 C 0 0 0 0 0 0 6.2700 -2.6000 0.0000 C 0 0 0 0 0 0 5.3500 -2.9300 0.0000 C 0 0 0 0 0 0 4.5800 -2.2600 0.0000 C 0 0 0 0 0 0 4.1700 0.3500 0.0000 N 0 0 0 0 0 0 3.2300 0.7600 0.0000 C 0 0 0 0 0 0 2.9900 1.7100 0.0000 C 0 0 0 0 0 0 5.0500 0.8100 0.0000 C 0 0 0 0 0 0 1.5500 0.1300 0.0000 N 0 0 0 0 0 0 1.1600 1.0300 0.0000 C 0 0 0 0 0 0 0.1700 1.1300 0.0000 C 0 0 0 0 0 0 -0.4000 0.3200 0.0000 C 0 0 0 0 0 0 -1.4000 0.4000 0.0000 C 0 0 0 0 0 0 -1.8900 1.2700 0.0000 C 0 0 0 0 0 0 -2.8900 1.0300 0.0000 C 0 0 0 0 0 0 -2.9900 0.0400 0.0000 C 0 0 0 0 0 0 -3.8600 -0.4600 0.0000 C 0 0 0 0 0 0 -4.7300 0.0400 0.0000 C 0 0 0 0 0 0 -5.6000 -0.4600 0.0000 C 0 0 0 0 0 0 -5.6000 -1.4600 0.0000 C 0 0 0 0 0 0 -4.7300 -1.9800 0.0000 C 0 0 0 0 0 0 -3.8600 -1.4600 0.0000 C 0 0 0 0 0 0 -6.4700 -1.9800 0.0000 F 0 0 0 0 0 0 -2.0600 -0.3600 0.0000 O 0 0 0 0 0 0 -0.2500 2.0200 0.0000 C 0 0 0 0 0 0 -0.6600 2.9300 0.0000 N 0 0 0 0 0 0 1.7100 1.8500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 15 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 11 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 14 1 0 12 13 1 0 15 16 1 0 16 17 1 0 16 33 2 0 17 18 2 0 17 31 1 0 18 19 1 0 19 20 2 0 19 30 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 30 1 0 23 24 1 0 23 28 2 0 24 25 2 0 25 26 1 0 26 27 2 0 26 29 1 0 27 28 1 0 31 32 3 0 M END > (5257) ST006704 > (5257) C25H19FN4O3 > (5257) 442.449432373047 > (5257) > (5257) 66 > (5257) A > (5257) 9 > (5257) MyriaScreenII > (5257) http://myriascreen.com/ > (5257) c1(c(n(c2ccccc2)n(c1C)C)=O)NC(/C(=C\c1oc(c2ccc(cc2)F)cc1)C#N)=O > (5257) (2E)-N-(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))-2-cyano-3-[5-(4-fluorop henyl)(2-furyl)]prop-2-enamide > (5257) 7 > (5257) 4 > (5257) 2 > (5257) -5.45359516143799 > (5257) 4.97830867767334 > (5257) 3 > (5257) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.0000 0.8500 0.0000 C 0 0 0 0 0 0 -2.0100 0.8600 0.0000 C 0 0 0 0 0 0 -2.4900 -0.0100 0.0000 C 0 0 0 0 0 0 -1.9800 -0.8600 0.0000 C 0 0 0 0 0 0 -2.4600 -1.7400 0.0000 C 0 0 0 0 0 0 -3.4800 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9700 -0.8900 0.0000 C 0 0 0 0 0 0 -3.4800 -0.0300 0.0000 C 0 0 0 0 0 0 -2.5000 1.7100 0.0000 C 0 0 0 0 0 0 -1.9800 2.5800 0.0000 C 0 0 0 0 0 0 -2.4800 3.4400 0.0000 C 0 0 0 0 0 0 -3.4800 3.4500 0.0000 C 0 0 0 0 0 0 -4.0000 2.5400 0.0000 C 0 0 0 0 0 0 -3.4900 1.6900 0.0000 C 0 0 0 0 0 0 -0.4900 -0.0300 0.0000 N 0 0 0 0 0 0 0.5000 -0.0300 0.0000 C 0 0 0 0 0 0 1.0100 -0.8800 0.0000 C 0 0 0 0 0 0 1.9900 -0.8700 0.0000 C 0 0 0 0 0 0 2.4800 -1.7200 0.0000 N 0 0 0 0 0 0 3.4900 -1.7000 0.0000 C 0 0 0 0 0 0 4.0000 -2.5600 0.0000 C 0 0 0 0 0 0 3.5100 -3.4300 0.0000 O 0 0 0 0 0 0 2.5000 -3.4500 0.0000 C 0 0 0 0 0 0 1.9900 -2.5900 0.0000 C 0 0 0 0 0 0 -0.5100 1.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 25 2 0 2 3 1 0 2 9 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (5258) ST006842 > (5258) C21H26N2O2 > (5258) 338.44970703125 > (5258) > (5258) 66 > (5258) B > (5258) 9 > (5258) MyriaScreenII > (5258) http://myriascreen.com/ > (5258) C(C(c1ccccc1)c1ccccc1)(=O)NCCCN1CCOCC1 > (5258) N-(3-morpholin-4-ylpropyl)-2,2-diphenylacetamide > (5258) 4 > (5258) 4 > (5258) 4 > (5258) -4.93517684936523 > (5258) 4.35591125488281 > (5258) 2 > (5258) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.8500 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.4900 0.0000 C 0 0 0 0 0 0 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 -0.8800 3.9900 0.0000 C 0 0 0 0 0 0 -1.7400 3.5000 0.0000 C 0 0 0 0 0 0 -1.7400 2.4900 0.0000 C 0 0 0 0 0 0 -0.8800 2.0000 0.0000 C 0 0 0 0 0 0 0.8500 4.0100 0.0000 F 0 0 0 0 0 0 1.7100 2.4900 0.0000 O 0 0 0 0 0 0 0.8500 1.0000 0.0000 N 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 1.7400 -0.5100 0.0000 C 0 0 0 0 0 0 0.8700 -1.0100 0.0000 N 0 0 0 0 0 0 0.8800 -2.0000 0.0000 C 0 0 0 0 0 0 0.0400 -2.4900 0.0000 C 0 0 0 0 0 0 0.0300 -3.5000 0.0000 C 0 0 0 0 0 0 -0.8400 -4.0100 0.0000 C 0 0 0 0 0 0 -1.7100 -3.5100 0.0000 C 0 0 0 0 0 0 -1.7000 -2.5100 0.0000 C 0 0 0 0 0 0 -0.8400 -2.0000 0.0000 C 0 0 0 0 0 0 0.8800 -3.9900 0.0000 F 0 0 0 0 0 0 1.7400 -2.4900 0.0000 O 0 0 0 0 0 0 0.0000 -0.5100 0.0000 C 0 0 0 0 0 0 -0.0200 0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 10 11 1 0 10 24 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 23 1 0 14 15 1 0 14 22 2 0 15 16 1 0 15 20 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 23 24 1 0 M END > (5259) ST006843 > (5259) C18H16F2N2O2 > (5259) 330.334136962891 > (5259) > (5259) 66 > (5259) C > (5259) 9 > (5259) MyriaScreenII > (5259) http://myriascreen.com/ > (5259) C(c1c(F)cccc1)(N1CCN(C(c2c(F)cccc2)=O)CC1)=O > (5259) 2-fluorophenyl 4-[(2-fluorophenyl)carbonyl]piperazinyl ketone > (5259) 4 > (5259) 4 > (5259) 2 > (5259) -4.47190141677856 > (5259) 3.28903388977051 > (5259) 2 > (5259) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.5700 -0.9600 0.0000 C 0 0 0 0 0 0 0.0700 -1.8500 0.0000 S 0 0 0 0 0 0 -0.9100 -1.6200 0.0000 C 0 0 0 0 0 0 -1.0300 -0.6200 0.0000 C 0 0 0 0 0 0 -2.0300 -0.6200 0.0000 C 0 0 0 0 0 0 -2.5400 0.2500 0.0000 C 0 0 0 0 0 0 -3.5400 0.2700 0.0000 C 0 0 0 0 0 0 -4.0400 -0.6200 0.0000 C 0 0 0 0 0 0 -3.5400 -1.5100 0.0000 C 0 0 0 0 0 0 -2.5400 -1.5100 0.0000 C 0 0 0 0 0 0 -5.0700 -0.5900 0.0000 F 0 0 0 0 0 0 -2.0100 1.1400 0.0000 F 0 0 0 0 0 0 -0.0900 -0.2100 0.0000 N 0 0 0 0 0 0 1.6000 -0.8700 0.0000 N 0 0 0 0 0 0 2.0300 0.0400 0.0000 C 0 0 0 0 0 0 3.0400 0.1200 0.0000 C 0 0 0 0 0 0 3.6100 -0.7100 0.0000 C 0 0 0 0 0 0 4.6300 -0.6200 0.0000 C 0 0 0 0 0 0 5.0700 0.2900 0.0000 C 0 0 0 0 0 0 4.4800 1.1300 0.0000 C 0 0 0 0 0 0 3.4600 1.0400 0.0000 C 0 0 0 0 0 0 3.0400 1.7600 0.0000 F 0 0 0 0 0 0 4.8000 1.8500 0.0000 F 0 0 0 0 0 0 1.4400 0.8600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 13 1 0 5 6 1 0 5 10 2 0 6 7 2 0 6 12 1 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 14 15 1 0 15 16 1 0 15 24 2 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 1 0 M END > (5260) ST006943 > (5260) C16H8F4N2OS > (5260) 352.31201171875 > (5260) > (5260) 66 > (5260) D > (5260) 9 > (5260) MyriaScreenII > (5260) http://myriascreen.com/ > (5260) c1(nc(c2c(cc(cc2)F)F)cs1)NC(c1c(c(F)ccc1)F)=O > (5260) (2,3-difluorophenyl)-N-[4-(2,4-difluorophenyl)(1,3-thiazol-2-yl)]carboxamide > (5260) 3 > (5260) 4 > (5260) 2 > (5260) -4.46308946609497 > (5260) 3.94058585166931 > (5260) 1 > (5260) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.4800 -1.7200 0.0000 C 0 0 0 0 0 0 -1.3500 -1.2200 0.0000 C 0 0 0 0 0 0 -2.2100 -1.7200 0.0000 C 0 0 0 0 0 0 -2.2100 -2.7100 0.0000 C 0 0 0 0 0 0 -3.0600 -3.2100 0.0000 C 0 0 0 0 0 0 -3.9500 -2.7000 0.0000 C 0 0 0 0 0 0 -3.9700 -1.6900 0.0000 C 0 0 0 0 0 0 -3.0600 -1.2200 0.0000 C 0 0 0 0 0 0 -3.0500 -0.2600 0.0000 O 0 0 0 0 0 0 -1.3500 -3.2100 0.0000 O 0 0 0 0 0 0 -0.4800 -2.7100 0.0000 C 0 0 0 0 0 0 0.3700 -3.2100 0.0000 N 0 0 0 0 0 0 -1.3500 -0.2300 0.0000 C 0 0 0 0 0 0 -0.4400 0.2400 0.0000 C 0 0 0 0 0 0 -0.4500 1.2300 0.0000 C 0 0 0 0 0 0 -1.3100 1.7600 0.0000 C 0 0 0 0 0 0 -2.2100 1.2500 0.0000 C 0 0 0 0 0 0 -2.2000 0.2700 0.0000 C 0 0 0 0 0 0 0.4600 1.7300 0.0000 O 0 0 0 0 0 0 1.3900 1.2100 0.0000 C 0 0 0 0 0 0 2.2400 1.7100 0.0000 C 0 0 0 0 0 0 3.1100 1.2400 0.0000 C 0 0 0 0 0 0 3.9700 1.7300 0.0000 C 0 0 0 0 0 0 3.9700 2.7300 0.0000 C 0 0 0 0 0 0 3.1000 3.2100 0.0000 C 0 0 0 0 0 0 2.2400 2.7000 0.0000 C 0 0 0 0 0 0 0.3700 -1.2200 0.0000 C 0 0 0 0 0 0 1.2200 -0.7200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 27 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 19 20 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 27 28 3 0 M END > (5261) ST007006 > (5261) C23H20N2O3 > (5261) 372.423492431641 > (5261) > (5261) 66 > (5261) E > (5261) 9 > (5261) MyriaScreenII > (5261) http://myriascreen.com/ > (5261) C=1(C(C=2C(=O)CCCC2OC1N)c1cc(OCc2ccccc2)ccc1)C#N > (5261) 2-amino-5-oxo-4-[3-(phenylmethoxy)phenyl]-4H-6,7,8-trihydrochromene-3-carbonit rile > (5261) 5 > (5261) 4 > (5261) 3 > (5261) -4.93841314315796 > (5261) 4.27596235275269 > (5261) 3 > (5261) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 0.8300 0.6800 0.0000 C 0 0 0 0 0 0 0.8600 -0.3300 0.0000 C 0 0 0 0 0 0 0.0100 -0.8400 0.0000 N 0 0 0 0 0 0 -0.8800 -0.3600 0.0000 C 0 0 0 0 0 0 -1.7300 -0.8800 0.0000 C 0 0 0 0 0 0 -2.5900 -0.3900 0.0000 C 0 0 0 0 0 0 -2.6100 0.5900 0.0000 C 0 0 0 0 0 0 -3.4800 1.0800 0.0000 C 0 0 0 0 0 0 -4.3500 0.5900 0.0000 C 0 0 0 0 0 0 -4.3100 -0.4200 0.0000 C 0 0 0 0 0 0 -3.4400 -0.9100 0.0000 C 0 0 0 0 0 0 -5.2400 1.0800 0.0000 Cl 0 0 0 0 0 0 1.7300 -0.7800 0.0000 O 0 0 0 0 0 0 -0.0500 1.1700 0.0000 O 0 0 0 0 0 0 1.6800 1.2100 0.0000 N 0 0 0 0 0 0 2.5700 0.7200 0.0000 C 0 0 0 0 0 0 2.5700 -0.2900 0.0000 C 0 0 0 0 0 0 3.4400 -0.7800 0.0000 C 0 0 0 0 0 0 4.0900 -1.5600 0.0000 C 0 0 0 0 0 0 2.7400 -1.5000 0.0000 C 0 0 0 0 0 0 4.3100 -0.2900 0.0000 N 0 0 0 0 0 0 4.3100 0.7200 0.0000 C 0 0 0 0 0 0 5.2400 0.3600 0.0000 C 0 0 0 0 0 0 3.4400 1.2100 0.0000 C 0 0 0 0 0 0 4.8100 1.5600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 15 1 0 2 3 1 0 2 13 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 15 16 1 0 16 17 1 0 16 24 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 M END > (5262) ST007096 > (5262) C19H28ClN3O2 > (5262) 365.903045654297 > (5262) > (5262) 66 > (5262) F > (5262) 9 > (5262) MyriaScreenII > (5262) http://myriascreen.com/ > (5262) C(C(=O)NCCc1ccc(cc1)Cl)(NC1CC(C)(C)NC(C1)(C)C)=O > (5262) N'-[2-(4-chlorophenyl)ethyl]-N-(2,2,6,6-tetramethyl(4-piperidyl))ethane-1,2-di amide > (5262) 5 > (5262) 4 > (5262) 4 > (5262) -4.68868589401245 > (5262) 4.15982818603516 > (5262) 2 > (5262) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -5.0200 1.3300 0.0000 C 0 0 0 0 0 0 -4.0600 1.5000 0.0000 C 0 0 0 0 0 0 -3.4100 0.7700 0.0000 C 0 0 0 0 0 0 -3.7600 -0.1600 0.0000 C 0 0 0 0 0 0 -4.7300 -0.3700 0.0000 C 0 0 0 0 0 0 -5.3800 0.3900 0.0000 C 0 0 0 0 0 0 -5.0400 -1.3100 0.0000 O 0 0 0 0 0 0 -6.0100 -1.5000 0.0000 C 0 0 0 0 0 0 -3.1100 -0.9600 0.0000 N 0 0 0 0 0 0 -2.1200 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7400 0.1600 0.0000 S 0 0 0 0 0 0 -0.7700 0.1000 0.0000 C 0 0 0 0 0 0 -0.5400 -0.9000 0.0000 C 0 0 0 0 0 0 0.4300 -0.6300 0.0000 C 0 0 0 0 0 0 0.7200 0.3100 0.0000 C 0 0 0 0 0 0 1.6600 0.5700 0.0000 C 0 0 0 0 0 0 2.3600 -0.1300 0.0000 C 0 0 0 0 0 0 2.1300 -1.1000 0.0000 C 0 0 0 0 0 0 1.1700 -1.4000 0.0000 C 0 0 0 0 0 0 3.3700 0.1000 0.0000 S 0 0 0 0 0 0 3.1300 1.0900 0.0000 O 0 0 0 0 0 0 3.6000 -0.9000 0.0000 O 0 0 0 0 0 0 4.3600 0.3300 0.0000 N 0 0 0 0 0 0 5.0300 -0.4000 0.0000 C 0 0 0 0 0 0 6.0100 -0.1900 0.0000 C 0 0 0 0 0 0 4.6600 1.2700 0.0000 C 0 0 0 0 0 0 5.6200 1.5000 0.0000 C 0 0 0 0 0 0 -1.3900 -1.4000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 28 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 28 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 2 0 20 22 2 0 20 23 1 0 23 24 1 0 23 26 1 0 24 25 1 0 26 27 1 0 M END > (5263) ST007125 > (5263) C20H23N3O3S2 > (5263) 417.553039550781 > (5263) HBR > (5263) 66 > (5263) G > (5263) 9 > (5263) MyriaScreenII > (5263) http://myriascreen.com/ > (5263) c1ccc(Nc2nc(c3ccc(S(N(CC)CC)(=O)=O)cc3)cs2)c(OC)c1 > (5263) diethyl[(4-{2-[(2-methoxyphenyl)amino](1,3-thiazol-4-yl)}phenyl)sulfonyl]amine > (5263) 6 > (5263) 4 > (5263) 3 > (5263) -5.04709815979004 > (5263) 3.91699409484863 > (5263) 3 > (5263) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -2.4200 0.6700 0.0000 C 0 0 0 0 0 0 -2.5700 1.6400 0.0000 C 0 0 0 0 0 0 -1.6600 2.1000 0.0000 C 0 0 0 0 0 0 -0.9600 1.4000 0.0000 C 0 0 0 0 0 0 0.0500 1.5900 0.0000 C 0 0 0 0 0 0 0.3800 2.5600 0.0000 O 0 0 0 0 0 0 0.6800 0.8200 0.0000 N 0 0 0 0 0 0 1.6700 0.9900 0.0000 C 0 0 0 0 0 0 2.0300 1.9300 0.0000 C 0 0 0 0 0 0 3.0000 2.1000 0.0000 C 0 0 0 0 0 0 3.6500 1.3100 0.0000 C 0 0 0 0 0 0 4.6500 1.4300 0.0000 C 0 0 0 0 0 0 3.3100 0.3800 0.0000 C 0 0 0 0 0 0 2.3000 0.2200 0.0000 C 0 0 0 0 0 0 -1.4200 0.5200 0.0000 S 0 0 0 0 0 0 -3.5800 1.7900 0.0000 C 0 0 0 0 0 0 -4.0400 2.7100 0.0000 C 0 0 0 0 0 0 -4.0000 0.9100 0.0000 N 0 0 0 0 0 0 -3.3000 0.2200 0.0000 N 0 0 0 0 0 0 -3.5200 -0.7600 0.0000 C 0 0 0 0 0 0 -2.7600 -1.4300 0.0000 C 0 0 0 0 0 0 -2.9800 -2.4000 0.0000 C 0 0 0 0 0 0 -3.8800 -2.7100 0.0000 C 0 0 0 0 0 0 -4.6500 -2.0700 0.0000 C 0 0 0 0 0 0 -4.4300 -1.1000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (5264) ST007134 > (5264) C20H17N3OS > (5264) 347.440612792969 > (5264) > (5264) 66 > (5264) H > (5264) 9 > (5264) MyriaScreenII > (5264) http://myriascreen.com/ > (5264) c12c(cc(s2)C(Nc2ccc(cc2)C)=O)c(C)nn1c1ccccc1 > (5264) N-(4-methylphenyl)(3-methyl-1-phenylthiopheno[4,5-d]pyrazol-5-yl)carboxamide > (5264) 4 > (5264) 4 > (5264) 1 > (5264) -5.34276294708252 > (5264) 5.80442380905151 > (5264) 1 > (5264) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -4.6900 1.8000 0.0000 C 0 0 0 0 0 0 -3.8400 1.2800 0.0000 C 0 0 0 0 0 0 -3.8400 0.2600 0.0000 C 0 0 0 0 0 0 -2.9500 -0.2300 0.0000 C 0 0 0 0 0 0 -2.1000 0.2600 0.0000 C 0 0 0 0 0 0 -2.1000 1.2800 0.0000 C 0 0 0 0 0 0 -2.9500 1.7600 0.0000 C 0 0 0 0 0 0 -1.2300 -0.2700 0.0000 N 0 0 0 0 0 0 -0.3900 0.2400 0.0000 C 0 0 0 0 0 0 -0.3900 1.0100 0.0000 S 0 0 0 0 0 0 1.1900 1.0100 0.0000 C 0 0 0 0 0 0 1.1900 0.2400 0.0000 C 0 0 0 0 0 0 2.1300 -0.2800 0.0000 C 0 0 0 0 0 0 2.1300 -1.2700 0.0000 C 0 0 0 0 0 0 3.0300 -1.7600 0.0000 C 0 0 0 0 0 0 3.8500 -1.2700 0.0000 C 0 0 0 0 0 0 3.8500 -0.2800 0.0000 C 0 0 0 0 0 0 2.9400 0.2400 0.0000 C 0 0 0 0 0 0 4.6900 -1.8000 0.0000 Cl 0 0 0 0 0 0 0.4000 -0.2300 0.0000 N 0 0 0 0 0 0 -4.6900 -0.2600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 21 1 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 20 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 20 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 M END > (5265) ST007211 > (5265) C16H12Cl2N2S > (5265) 335.256164550781 > (5265) HBr > (5265) 66 > (5265) A > (5265) 10 > (5265) MyriaScreenII > (5265) http://myriascreen.com/ > (5265) Cc1ccc(cc1Cl)Nc1nc(cs1)c1ccc(cc1)Cl > (5265) (3-chloro-4-methylphenyl)[4-(4-chlorophenyl)(1,3-thiazol-2-yl)]amine > (5265) 2 > (5265) 4 > (5265) 0 > (5265) -5.04263973236084 > (5265) 5.53075885772705 > (5265) 0 > (5265) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 4.1700 1.5000 0.0000 C 0 0 0 0 0 0 4.2900 0.5100 0.0000 C 0 0 0 0 0 0 3.5200 -0.1100 0.0000 C 0 0 0 0 0 0 2.5600 0.2100 0.0000 C 0 0 0 0 0 0 1.7800 -0.3900 0.0000 C 0 0 0 0 0 0 1.8300 -1.4200 0.0000 N 0 0 0 0 0 0 0.9100 -1.7300 0.0000 N 0 0 0 0 0 0 0.2700 -0.9500 0.0000 C 0 0 0 0 0 0 -0.7000 -0.9700 0.0000 N 0 0 0 0 0 0 -1.2700 -0.1100 0.0000 C 0 0 0 0 0 0 -2.2800 -0.1300 0.0000 C 0 0 0 0 0 0 -2.7500 -1.0000 0.0000 C 0 0 0 0 0 0 -3.7400 -1.0400 0.0000 C 0 0 0 0 0 0 -4.2900 -0.2300 0.0000 C 0 0 0 0 0 0 -3.8100 0.6500 0.0000 C 0 0 0 0 0 0 -2.8200 0.7000 0.0000 C 0 0 0 0 0 0 -2.2100 -1.8500 0.0000 Br 0 0 0 0 0 0 -0.7900 0.7800 0.0000 O 0 0 0 0 0 0 0.8500 -0.0900 0.0000 S 0 0 0 0 0 0 2.4400 1.1600 0.0000 C 0 0 0 0 0 0 3.1800 1.8500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 21 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 20 1 0 5 6 2 0 5 19 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 19 1 0 9 10 1 0 10 11 1 0 10 18 2 0 11 12 1 0 11 16 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 20 21 2 0 M END > (5266) ST007244 > (5266) C15H10BrN3OS > (5266) 360.234008789063 > (5266) > (5266) 66 > (5266) B > (5266) 10 > (5266) MyriaScreenII > (5266) http://myriascreen.com/ > (5266) c1ccc(c2sc(NC(c3c(Br)cccc3)=O)nn2)cc1 > (5266) (2-bromophenyl)-N-(5-phenyl(1,3,4-thiadiazol-2-yl))carboxamide > (5266) 4 > (5266) 4 > (5266) 1 > (5266) -4.47001600265503 > (5266) 3.84436988830566 > (5266) 1 > (5266) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 4.5900 2.8900 0.0000 C 0 0 0 0 0 0 5.3000 2.1700 0.0000 C 0 0 0 0 0 0 5.0500 1.2000 0.0000 C 0 0 0 0 0 0 4.0900 0.9300 0.0000 C 0 0 0 0 0 0 3.8300 -0.0300 0.0000 C 0 0 0 0 0 0 4.5500 -0.7500 0.0000 C 0 0 0 0 0 0 4.2400 -1.7300 0.0000 C 0 0 0 0 0 0 4.9400 -2.4400 0.0000 C 0 0 0 0 0 0 5.9300 -2.1900 0.0000 C 0 0 0 0 0 0 6.1700 -1.2500 0.0000 C 0 0 0 0 0 0 5.4900 -0.5000 0.0000 C 0 0 0 0 0 0 2.8700 -0.2600 0.0000 N 0 0 0 0 0 0 2.1300 0.4200 0.0000 C 0 0 0 0 0 0 1.1800 0.1500 0.0000 C 0 0 0 0 0 0 0.9400 -0.8200 0.0000 N 0 0 0 0 0 0 -0.0100 -1.1000 0.0000 C 0 0 0 0 0 0 -0.8200 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8200 0.5100 0.0000 O 0 0 0 0 0 0 -1.6200 -1.0800 0.0000 N 0 0 0 0 0 0 -1.3100 -2.0500 0.0000 C 0 0 0 0 0 0 -0.3100 -2.0300 0.0000 C 0 0 0 0 0 0 -1.8800 -2.8900 0.0000 O 0 0 0 0 0 0 -2.5500 -0.7500 0.0000 C 0 0 0 0 0 0 -2.7500 0.2300 0.0000 C 0 0 0 0 0 0 -3.7000 0.5700 0.0000 C 0 0 0 0 0 0 -4.4900 -0.0600 0.0000 C 0 0 0 0 0 0 -4.2800 -1.0400 0.0000 C 0 0 0 0 0 0 -3.3400 -1.3900 0.0000 C 0 0 0 0 0 0 -5.4400 0.2600 0.0000 O 0 0 0 0 0 0 -6.1700 -0.3800 0.0000 C 0 0 0 0 0 0 1.6400 -1.4900 0.0000 C 0 0 0 0 0 0 2.6000 -1.2200 0.0000 C 0 0 0 0 0 0 3.3900 1.6400 0.0000 C 0 0 0 0 0 0 3.6400 2.6100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 34 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 33 1 0 5 6 1 0 5 12 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 12 32 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 31 1 0 16 17 1 0 16 21 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 23 1 0 20 21 1 0 20 22 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 29 1 0 27 28 2 0 29 30 1 0 31 32 1 0 33 34 2 0 M END > (5267) ST007267 > (5267) C28H29N3O3 > (5267) 455.556671142578 > (5267) > (5267) 66 > (5267) C > (5267) 10 > (5267) MyriaScreenII > (5267) http://myriascreen.com/ > (5267) c1ccc(C(N2CCN(C3C(N(C(C3)=O)c3ccc(cc3)OC)=O)CC2)c2ccccc2)cc1 > (5267) 3-[4-(diphenylmethyl)piperazinyl]-1-(4-methoxyphenyl)azolidine-2,5-dione > (5267) 6 > (5267) 4 > (5267) 0 > (5267) -5.07613754272461 > (5267) 2.55773019790649 > (5267) 3 > (5267) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -5.7200 1.0500 0.0000 C 0 0 0 0 0 0 -4.7800 0.7500 0.0000 C 0 0 0 0 0 0 -4.0500 1.3900 0.0000 O 0 0 0 0 0 0 -3.1100 1.0800 0.0000 C 0 0 0 0 0 0 -2.3000 1.7300 0.0000 C 0 0 0 0 0 0 -1.3700 1.3300 0.0000 C 0 0 0 0 0 0 -1.2300 0.3500 0.0000 C 0 0 0 0 0 0 -2.0200 -0.2700 0.0000 C 0 0 0 0 0 0 -2.9500 0.0900 0.0000 C 0 0 0 0 0 0 -0.3300 -0.0500 0.0000 N 0 0 0 0 0 0 0.4900 0.5500 0.0000 C 0 0 0 0 0 0 1.2800 -0.0500 0.0000 C 0 0 0 0 0 0 0.9700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.0400 -0.9800 0.0000 C 0 0 0 0 0 0 -0.6400 -1.8000 0.0000 O 0 0 0 0 0 0 2.2400 0.2000 0.0000 N 0 0 0 0 0 0 2.4900 1.1600 0.0000 C 0 0 0 0 0 0 3.4500 1.4400 0.0000 C 0 0 0 0 0 0 4.1900 0.6900 0.0000 C 0 0 0 0 0 0 5.1700 0.8400 0.0000 C 0 0 0 0 0 0 5.7200 0.0300 0.0000 O 0 0 0 0 0 0 5.5300 1.8000 0.0000 O 0 0 0 0 0 0 3.9100 -0.2500 0.0000 C 0 0 0 0 0 0 2.9500 -0.5000 0.0000 C 0 0 0 0 0 0 0.4900 1.5600 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 10 14 1 0 11 12 1 0 11 25 2 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 2 0 16 17 1 0 16 24 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 23 1 0 20 21 1 0 20 22 2 0 23 24 1 0 M END > (5268) ST007315 > (5268) C18H22N2O5 > (5268) 346.383148193359 > (5268) > (5268) 66 > (5268) D > (5268) 10 > (5268) MyriaScreenII > (5268) http://myriascreen.com/ > (5268) CCOc1ccc(N2C(C(N3CCC(C(=O)O)CC3)CC2=O)=O)cc1 > (5268) 1-[1-(4-ethoxyphenyl)-2,5-dioxoazolidin-3-yl]piperidine-4-carboxylic acid > (5268) 7 > (5268) 4 > (5268) 3 > (5268) -3.36635422706604 > (5268) -0.30705001950264 > (5268) 5 > (5268) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.6400 1.6400 0.0000 C 0 0 0 0 0 0 -2.6600 1.6400 0.0000 C 0 0 0 0 0 0 -3.1800 2.5100 0.0000 S 0 0 0 0 0 0 -3.1800 0.7500 0.0000 N 0 0 0 0 0 0 -2.6700 -0.0800 0.0000 C 0 0 0 0 0 0 -3.1500 -0.9400 0.0000 C 0 0 0 0 0 0 -2.7500 -1.8400 0.0000 C 0 0 0 0 0 0 -3.4900 -2.5200 0.0000 C 0 0 0 0 0 0 -4.3500 -2.0200 0.0000 C 0 0 0 0 0 0 -4.1300 -1.0200 0.0000 O 0 0 0 0 0 0 -1.1900 2.5200 0.0000 O 0 0 0 0 0 0 -1.1600 0.8000 0.0000 N 0 0 0 0 0 0 -0.1800 0.8000 0.0000 C 0 0 0 0 0 0 0.3000 1.6800 0.0000 C 0 0 0 0 0 0 1.3400 1.6800 0.0000 C 0 0 0 0 0 0 1.8700 0.8000 0.0000 C 0 0 0 0 0 0 1.3500 -0.0500 0.0000 C 0 0 0 0 0 0 0.3500 -0.0600 0.0000 C 0 0 0 0 0 0 2.8600 0.8000 0.0000 O 0 0 0 0 0 0 3.3600 1.6400 0.0000 C 0 0 0 0 0 0 4.3500 1.6300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 20 21 1 0 M END > (5269) ST007402 > (5269) C15H16N2O3S > (5269) 304.369720458984 > (5269) > (5269) 66 > (5269) E > (5269) 10 > (5269) MyriaScreenII > (5269) http://myriascreen.com/ > (5269) C(C(NCc1occc1)=S)(Nc1ccc(cc1)OCC)=O > (5269) N-(4-ethoxyphenyl)-2-[(2-furylmethyl)amino]-2-thioxoacetamide > (5269) 5 > (5269) 4 > (5269) 4 > (5269) -3.8930516242981 > (5269) 2.34257555007935 > (5269) 3 > (5269) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4400 0.2400 0.0000 C 0 0 0 0 0 0 -1.2700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 -1.2100 0.0000 C 0 0 0 0 0 0 -2.1100 -1.7000 0.0000 C 0 0 0 0 0 0 -1.2700 -1.2100 0.0000 C 0 0 0 0 0 0 -3.7900 -1.7000 0.0000 O 0 0 0 0 0 0 -4.6300 -1.2100 0.0000 C 0 0 0 0 0 0 -5.4700 -1.7000 0.0000 C 0 0 0 0 0 0 -0.4400 1.2200 0.0000 O 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 1.2200 0.0000 C 0 0 0 0 0 0 2.1000 1.7000 0.0000 O 0 0 0 0 0 0 0.4200 1.7000 0.0000 O 0 0 0 0 0 0 2.1100 -0.2400 0.0000 N 0 0 0 0 0 0 2.9500 0.2400 0.0000 C 0 0 0 0 0 0 3.7800 -0.2400 0.0000 C 0 0 0 0 0 0 3.7800 -1.2100 0.0000 C 0 0 0 0 0 0 5.4700 -1.2100 0.0000 C 0 0 0 0 0 0 5.4700 -0.2400 0.0000 C 0 0 0 0 0 0 4.6300 0.2400 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 1 0 2 12 2 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 1 0 10 11 1 0 13 14 1 0 13 17 1 0 14 15 1 0 14 16 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (5270) ST007418 > (5270) C17H19NO4S > (5270) 333.408203125 > (5270) > (5270) 66 > (5270) F > (5270) 10 > (5270) MyriaScreenII > (5270) http://myriascreen.com/ > (5270) C(C(c1ccc(cc1)OCC)=O)C(C(=O)O)NCc1sccc1 > (5270) 4-(4-ethoxyphenyl)-4-oxo-2-[(2-thienylmethyl)amino]butanoic acid > (5270) 5 > (5270) 4 > (5270) 8 > (5270) -3.97099018096924 > (5270) 2.40006589889526 > (5270) 4 > (5270) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8600 -1.2400 0.0000 C 0 0 0 0 0 0 -0.8600 -0.2500 0.0000 S 0 0 0 0 0 0 0.0000 -1.7600 0.0000 N 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7600 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2600 0.0000 C 0 0 0 0 0 0 1.7300 0.2400 0.0000 C 0 0 0 0 0 0 0.8700 -0.2600 0.0000 C 0 0 0 0 0 0 3.4700 0.2400 0.0000 O 0 0 0 0 0 0 4.3400 -0.2600 0.0000 C 0 0 0 0 0 0 5.2000 0.2400 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7600 0.0000 N 0 0 0 0 0 0 -2.5900 -1.2500 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2600 0.0000 C 0 0 0 0 0 0 -3.4600 0.2400 0.0000 C 0 0 0 0 0 0 -3.4600 1.2400 0.0000 C 0 0 0 0 0 0 -2.6100 1.7600 0.0000 N 0 0 0 0 0 0 -4.3200 -0.2600 0.0000 C 0 0 0 0 0 0 -5.2000 0.2400 0.0000 C 0 0 0 0 0 0 -4.3200 -1.2600 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 13 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 1 0 14 22 2 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 3 0 19 20 1 0 19 21 2 0 21 22 1 0 M END > (5271) ST007425 > (5271) C17H17N3OS > (5271) 311.407592773438 > (5271) > (5271) 66 > (5271) G > (5271) 10 > (5271) MyriaScreenII > (5271) http://myriascreen.com/ > (5271) C(Nc1cc(C#N)c(cc1)C)(Nc1ccc(cc1)OCC)=S > (5271) 5-({[(4-ethoxyphenyl)amino]thioxomethyl}amino)-2-methylbenzenecarbonitrile > (5271) 4 > (5271) 4 > (5271) 1 > (5271) -4.50271940231323 > (5271) 3.96875309944153 > (5271) 1 > (5271) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 0.4200 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4200 0.2500 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1200 0.2500 0.0000 C 0 0 0 0 0 0 -2.9400 -0.2500 0.0000 C 0 0 0 0 0 0 -2.9400 -1.2200 0.0000 C 0 0 0 0 0 0 -2.1200 -1.7000 0.0000 C 0 0 0 0 0 0 -1.2600 -1.2200 0.0000 C 0 0 0 0 0 0 -3.7800 -1.7000 0.0000 O 0 0 0 0 0 0 -4.6200 -1.2200 0.0000 C 0 0 0 0 0 0 -5.4600 -1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 1.2200 0.0000 O 0 0 0 0 0 0 1.2700 0.2500 0.0000 C 0 0 0 0 0 0 1.2700 1.2200 0.0000 C 0 0 0 0 0 0 2.1000 1.7000 0.0000 O 0 0 0 0 0 0 0.4300 1.7000 0.0000 O 0 0 0 0 0 0 2.1100 -0.2500 0.0000 N 0 0 0 0 0 0 2.9400 0.2400 0.0000 C 0 0 0 0 0 0 3.7800 -0.2500 0.0000 C 0 0 0 0 0 0 3.7800 -1.2100 0.0000 C 0 0 0 0 0 0 5.4600 -1.2000 0.0000 C 0 0 0 0 0 0 5.4600 -0.2500 0.0000 C 0 0 0 0 0 0 4.6200 0.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 1 0 2 12 2 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 1 0 10 11 1 0 13 14 1 0 13 17 1 0 14 15 1 0 14 16 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (5272) ST007429 > (5272) C17H19NO5 > (5272) 317.341613769531 > (5272) > (5272) 66 > (5272) H > (5272) 10 > (5272) MyriaScreenII > (5272) http://myriascreen.com/ > (5272) C(C(c1ccc(cc1)OCC)=O)C(C(=O)O)NCc1occc1 > (5272) 4-(4-ethoxyphenyl)-2-[(2-furylmethyl)amino]-4-oxobutanoic acid > (5272) 6 > (5272) 4 > (5272) 8 > (5272) -3.73097848892212 > (5272) 1.87218225002289 > (5272) 5 > (5272) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -3.2500 1.2700 0.0000 C 0 0 0 0 0 0 -4.2500 1.2700 0.0000 C 0 0 0 0 0 0 -4.5600 0.3100 0.0000 C 0 0 0 0 0 0 -5.4300 -0.1700 0.0000 C 0 0 0 0 0 0 -3.7400 -0.2700 0.0000 O 0 0 0 0 0 0 -2.9400 0.3100 0.0000 N 0 0 0 0 0 0 -2.3700 1.7500 0.0000 N 0 0 0 0 0 0 -1.5100 1.2500 0.0000 C 0 0 0 0 0 0 -0.6400 1.7500 0.0000 C 0 0 0 0 0 0 0.2200 1.2500 0.0000 N 0 0 0 0 0 0 1.0900 1.7500 0.0000 C 0 0 0 0 0 0 1.9600 1.2500 0.0000 C 0 0 0 0 0 0 1.9600 0.2500 0.0000 N 0 0 0 0 0 0 2.8300 -0.2500 0.0000 C 0 0 0 0 0 0 2.8300 -1.2500 0.0000 C 0 0 0 0 0 0 3.6900 -1.7500 0.0000 C 0 0 0 0 0 0 4.5600 -1.2500 0.0000 C 0 0 0 0 0 0 4.5600 -0.2500 0.0000 C 0 0 0 0 0 0 3.6900 0.2500 0.0000 C 0 0 0 0 0 0 5.4300 0.2500 0.0000 Cl 0 0 0 0 0 0 1.0900 -0.2500 0.0000 C 0 0 0 0 0 0 0.2200 0.2500 0.0000 C 0 0 0 0 0 0 -1.5100 0.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 7 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 23 2 0 9 10 1 0 10 11 1 0 10 22 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 21 22 1 0 M END > (5273) ST007491 > (5273) C16H19ClN4O2 > (5273) 334.805328369141 > (5273) > (5273) 66 > (5273) A > (5273) 11 > (5273) MyriaScreenII > (5273) http://myriascreen.com/ > (5273) c1(noc(c1)C)NC(CN1CCN(CC1)c1cc(Cl)ccc1)=O > (5273) 2-[4-(3-chlorophenyl)piperazinyl]-N-(5-methylisoxazol-3-yl)acetamide > (5273) 6 > (5273) 4 > (5273) 1 > (5273) -4.09894895553589 > (5273) 2.24923634529114 > (5273) 2 > (5273) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.4700 3.9300 0.0000 C 0 0 0 0 0 0 -0.4800 4.0300 0.0000 C 0 0 0 0 0 0 0.1100 3.2200 0.0000 C 0 0 0 0 0 0 -0.3000 2.3200 0.0000 C 0 0 0 0 0 0 0.2900 1.5000 0.0000 C 0 0 0 0 0 0 1.2900 1.5000 0.0000 C 0 0 0 0 0 0 1.5900 0.5500 0.0000 C 0 0 0 0 0 0 0.7900 -0.0400 0.0000 N 0 0 0 0 0 0 0.7900 -1.0400 0.0000 C 0 0 0 0 0 0 -0.0800 -1.5300 0.0000 C 0 0 0 0 0 0 -0.0800 -2.5300 0.0000 C 0 0 0 0 0 0 0.7900 -3.0300 0.0000 C 0 0 0 0 0 0 1.6600 -2.5300 0.0000 C 0 0 0 0 0 0 1.6500 -1.5300 0.0000 C 0 0 0 0 0 0 0.7900 -4.0300 0.0000 Cl 0 0 0 0 0 0 -0.0300 0.5500 0.0000 N 0 0 0 0 0 0 1.8800 2.3200 0.0000 C 0 0 0 0 0 0 -1.2900 2.2000 0.0000 C 0 0 0 0 0 0 -1.8800 3.0100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 19 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 18 1 0 5 6 1 0 5 16 2 0 6 7 2 0 6 17 1 0 7 8 1 0 8 9 1 0 8 16 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 18 19 2 0 M END > (5274) ST007524 > (5274) C16H13ClN2 > (5274) 268.745391845703 > (5274) > (5274) 66 > (5274) B > (5274) 11 > (5274) MyriaScreenII > (5274) http://myriascreen.com/ > (5274) c1ccc(c2nn(cc2C)c2ccc(cc2)Cl)cc1 > (5274) 1-(4-chlorophenyl)-4-methyl-3-phenylpyrazole > (5274) 2 > (5274) 4 > (5274) 0 > (5274) -5.04958295822144 > (5274) 5.99141454696655 > (5274) 0 > (5274) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.5000 0.8000 0.0000 C 0 0 0 0 0 0 1.5000 0.7700 0.0000 C 0 0 0 0 0 0 2.0200 1.6200 0.0000 C 0 0 0 0 0 0 3.0200 1.6100 0.0000 C 0 0 0 0 0 0 3.5000 0.7300 0.0000 C 0 0 0 0 0 0 2.9700 -0.1300 0.0000 C 0 0 0 0 0 0 1.9800 -0.1100 0.0000 C 0 0 0 0 0 0 3.4600 -1.0100 0.0000 O 0 0 0 0 0 0 2.9300 -1.8600 0.0000 C 0 0 0 0 0 0 4.5100 0.7000 0.0000 O 0 0 0 0 0 0 -0.1100 0.0200 0.0000 N 0 0 0 0 0 0 -1.0500 0.3400 0.0000 C 0 0 0 0 0 0 -1.0200 1.3400 0.0000 C 0 0 0 0 0 0 -1.8800 1.8600 0.0000 C 0 0 0 0 0 0 -2.7600 1.3800 0.0000 C 0 0 0 0 0 0 -2.7800 0.3800 0.0000 C 0 0 0 0 0 0 -1.9300 -0.1400 0.0000 C 0 0 0 0 0 0 -3.6500 -0.1100 0.0000 N 0 0 0 0 0 0 -3.6700 -1.1000 0.0000 O 0 0 0 0 0 0 -4.5100 0.4100 0.0000 O 0 0 0 0 0 0 -0.0600 1.6200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 21 2 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 6 8 1 0 8 9 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 21 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 18 20 1 0 M CHG 2 18 1 20 -1 M END > (5275) ST007529 > (5275) C14H11N3O4 > (5275) 285.259155273438 > (5275) > (5275) 66 > (5275) C > (5275) 11 > (5275) MyriaScreenII > (5275) http://myriascreen.com/ > (5275) c1(nc2ccc([N+]([O-])=O)cc2[nH]1)c1cc(OC)c(cc1)O > (5275) 2-methoxy-4-(6-nitrobenzimidazol-2-yl)phenol > (5275) 7 > (5275) 4 > (5275) 3 > (5275) -4.06126689910889 > (5275) 3.34940886497498 > (5275) 4 > (5275) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -0.2000 1.3000 0.0000 C 0 0 0 0 0 0 0.7900 1.3000 0.0000 C 0 0 0 0 0 0 0.3000 0.4400 0.0000 C 0 0 0 0 0 0 1.4900 0.5900 0.0000 C 0 0 0 0 0 0 2.3600 1.0800 0.0000 O 0 0 0 0 0 0 1.4900 -0.4100 0.0000 N 0 0 0 0 0 0 2.3500 -0.9100 0.0000 C 0 0 0 0 0 0 2.3500 -1.9100 0.0000 C 0 0 0 0 0 0 3.2100 -2.4100 0.0000 C 0 0 0 0 0 0 3.2100 -3.4000 0.0000 N 0 0 0 0 0 0 2.3400 -3.9200 0.0000 C 0 0 0 0 0 0 1.4800 -3.4000 0.0000 C 0 0 0 0 0 0 1.4800 -2.4000 0.0000 C 0 0 0 0 0 0 -0.7200 2.1700 0.0000 C 0 0 0 0 0 0 -1.7100 2.1700 0.0000 C 0 0 0 0 0 0 -2.2000 3.0500 0.0000 C 0 0 0 0 0 0 -3.2000 3.0500 0.0000 C 0 0 0 0 0 0 -1.7000 3.9200 0.0000 C 0 0 0 0 0 0 -0.7000 3.9000 0.0000 C 0 0 0 0 0 0 -0.2000 3.0400 0.0000 C 0 0 0 0 0 0 -0.7200 0.4400 0.0000 C 0 0 0 0 0 0 -1.7100 0.4400 0.0000 C 0 0 0 0 0 0 -2.2100 -0.4400 0.0000 C 0 0 0 0 0 0 -3.2100 -0.4300 0.0000 C 0 0 0 0 0 0 -1.7100 -1.3100 0.0000 C 0 0 0 0 0 0 -0.7200 -1.2900 0.0000 C 0 0 0 0 0 0 -0.2200 -0.4300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 14 1 0 1 21 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 21 27 1 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 M END > (5276) ST007623 > (5276) C24H24N2O > (5276) 356.467437744141 > (5276) > (5276) 66 > (5276) D > (5276) 11 > (5276) MyriaScreenII > (5276) http://myriascreen.com/ > (5276) C1(C(C(NCc2cnccc2)=O)C1)(c1cc(C)ccc1)c1cc(C)ccc1 > (5276) [2,2-bis(3-methylphenyl)cyclopropyl]-N-(3-pyridylmethyl)carboxamide > (5276) 3 > (5276) 3 > (5276) 5 > (5276) -5.74956560134888 > (5276) 6.71493053436279 > (5276) 1 > (5276) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 -3.1000 0.0000 0.0000 C 0 0 0 0 0 0 -2.2100 -0.5100 0.0000 C 0 0 0 0 0 0 -1.3400 0.0000 0.0000 C 0 0 0 0 0 0 -0.4600 -0.5100 0.0000 C 0 0 0 0 0 0 -0.4600 -1.5000 0.0000 C 0 0 0 0 0 0 -1.3400 -2.0100 0.0000 C 0 0 0 0 0 0 -2.2100 -1.5000 0.0000 C 0 0 0 0 0 0 0.3900 -2.0100 0.0000 O 0 0 0 0 0 0 0.3900 -3.0000 0.0000 C 0 0 0 0 0 0 0.4000 -0.0200 0.0000 O 0 0 0 0 0 0 1.2700 -0.5000 0.0000 C 0 0 0 0 0 0 2.2000 0.0100 0.0000 C 0 0 0 0 0 0 2.2000 1.0000 0.0000 C 0 0 0 0 0 0 3.0700 1.5100 0.0000 C 0 0 0 0 0 0 3.9300 1.0000 0.0000 C 0 0 0 0 0 0 3.9300 0.0100 0.0000 C 0 0 0 0 0 0 3.0700 -0.4800 0.0000 C 0 0 0 0 0 0 4.7700 -0.5100 0.0000 O 0 0 0 0 0 0 5.6400 -0.0300 0.0000 C 0 0 0 0 0 0 4.8100 1.4800 0.0000 O 0 0 0 0 0 0 4.7900 2.4700 0.0000 C 0 0 0 0 0 0 3.0900 2.5100 0.0000 O 0 0 0 0 0 0 2.2400 3.0000 0.0000 C 0 0 0 0 0 0 1.2700 -1.4900 0.0000 O 0 0 0 0 0 0 -3.1000 1.0000 0.0000 S 0 0 0 0 0 0 -3.8900 -0.4800 0.0000 N 0 0 0 0 0 0 -3.8900 -1.5000 0.0000 C 0 0 0 0 0 0 -4.7800 -1.9900 0.0000 C 0 0 0 0 0 0 -5.6400 -1.5000 0.0000 C 0 0 0 0 0 0 -5.6400 -0.4800 0.0000 C 0 0 0 0 0 0 -4.7800 0.0300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 25 2 0 1 26 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 10 11 1 0 11 12 1 0 11 24 2 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 14 22 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 18 1 0 18 19 1 0 20 21 1 0 22 23 1 0 26 27 1 0 26 31 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 M END > (5277) ST008188 > (5277) C23H27NO6S > (5277) 445.536529541016 > (5277) > (5277) 66 > (5277) E > (5277) 11 > (5277) MyriaScreenII > (5277) http://myriascreen.com/ > (5277) C(N1CCCCC1)(c1cc(OC(c2cc(OC)c(c(c2)OC)OC)=O)c(cc1)OC)=S > (5277) 2-methoxy-5-(piperidylthioxomethyl)phenyl 3,4,5-trimethoxybenzoate > (5277) 7 > (5277) 4 > (5277) 6 > (5277) -5.48771524429321 > (5277) 4.95893001556396 > (5277) 6 > (5277) 0 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 -0.4600 -0.0200 0.0000 C 0 0 0 0 0 0 -1.2600 -0.5800 0.0000 C 0 0 0 0 0 0 -0.9500 -1.5500 0.0000 N 0 0 0 0 0 0 0.0400 -1.5500 0.0000 N 0 0 0 0 0 0 0.3500 -0.5800 0.0000 C 0 0 0 0 0 0 1.2900 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4600 0.9700 0.0000 N 0 0 0 0 0 0 0.3700 1.5500 0.0000 O 0 0 0 0 0 0 -1.2900 1.5300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 7 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 7 9 2 0 M CHG 2 7 1 8 -1 M END > (5278) ST008501 > (5278) C3H4N4O2 > (5278) 128.090515136719 > (5278) > (5278) 66 > (5278) F > (5278) 11 > (5278) MyriaScreenII > (5278) http://myriascreen.com/ > (5278) c1([N+]([O-])=O)c([nH]nc1)N > (5278) 4-nitropyrazole-5-ylamine > (5278) 6 > (5278) 4 > (5278) 0 > (5278) -2.14483380317688 > (5278) -4.27214050432667E-04 > (5278) 2 > (5278) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 0.0200 0.5000 0.0000 C 0 0 0 0 0 0 -0.8400 0.0200 0.0000 C 0 0 0 0 0 0 -0.8400 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7200 -1.5000 0.0000 C 0 0 0 0 0 0 -2.5900 -1.0000 0.0000 C 0 0 0 0 0 0 -2.5900 0.0200 0.0000 C 0 0 0 0 0 0 -1.7200 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 N 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -5.2100 -1.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.0000 0.0000 O 0 0 0 0 0 0 0.8900 0.0200 0.0000 N 0 0 0 0 0 0 1.7500 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0200 0.0000 C 0 0 0 0 0 0 3.4700 0.5000 0.0000 C 0 0 0 0 0 0 4.3400 0.0300 0.0000 O 0 0 0 0 0 0 5.2100 0.5400 0.0000 C 0 0 0 0 0 0 0.0200 1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 18 2 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 11 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (5279) ST008585 > (5279) C13H18N2O3 > (5279) 250.297607421875 > (5279) > (5279) 66 > (5279) G > (5279) 11 > (5279) MyriaScreenII > (5279) http://myriascreen.com/ > (5279) C(c1ccc(NC(=O)C)cc1)(=O)NCCCOC > (5279) N-{4-[N-(3-methoxypropyl)carbamoyl]phenyl}acetamide > (5279) 5 > (5279) 4 > (5279) 4 > (5279) -3.21209096908569 > (5279) 0.654968976974487 > (5279) 3 > (5279) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -1.3100 0.5000 0.0000 C 0 0 0 0 0 0 -0.5100 0.9900 0.0000 C 0 0 0 0 0 0 0.3900 0.4600 0.0000 N 0 0 0 0 0 0 1.2600 0.9900 0.0000 C 0 0 0 0 0 0 2.1400 0.4600 0.0000 C 0 0 0 0 0 0 3.0400 0.9700 0.0000 C 0 0 0 0 0 0 -0.4900 1.9400 0.0000 O 0 0 0 0 0 0 -2.2000 0.9900 0.0000 C 0 0 0 0 0 0 -3.0400 0.5000 0.0000 C 0 0 0 0 0 0 -3.0400 -0.5000 0.0000 C 0 0 0 0 0 0 -2.2000 -0.9900 0.0000 C 0 0 0 0 0 0 -1.3100 -0.5000 0.0000 C 0 0 0 0 0 0 -2.2000 -2.0000 0.0000 Cl 0 0 0 0 0 0 -2.2000 2.0000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 12 1 0 2 3 1 0 2 7 2 0 3 4 1 0 4 5 1 0 5 6 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > (5280) ST008661 > (5280) C10H11Cl2NO > (5280) 232.10888671875 > (5280) > (5280) 66 > (5280) H > (5280) 11 > (5280) MyriaScreenII > (5280) http://myriascreen.com/ > (5280) c1(C(=O)NCCC)c(ccc(c1)Cl)Cl > (5280) (2,5-dichlorophenyl)-N-propylcarboxamide > (5280) 2 > (5280) 4 > (5280) 3 > (5280) -3.93067502975464 > (5280) 3.55934929847717 > (5280) 1 > (5280) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 O 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 2.7500 0.0000 O 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 2.7500 0.0000 C 0 0 0 0 0 0 2.1600 3.2500 0.0000 C 0 0 0 0 0 0 1.3000 2.7500 0.0000 C 0 0 0 0 0 0 3.9000 3.2500 0.0000 Cl 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 O 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 N 0 0 0 0 0 0 -1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -3.2500 0.0000 C 0 0 0 0 0 0 0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -3.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -2.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 15 20 1 0 16 17 1 0 16 19 1 0 17 18 2 0 20 21 1 0 21 22 1 0 21 26 1 0 22 23 1 0 22 27 1 0 23 24 1 0 24 25 1 0 25 26 1 0 27 28 1 0 M END > (5281) L135844 > (5281) C23H24ClNO3 > (5281) 397.901214599609 > (5281) > (5281) 67 > (5281) A > (5281) 2 > (5281) MyriaScreenII > (5281) http://myriascreen.com/ > (5281) c12c(occ(c1=O)c1ccc(cc1)Cl)c(c(cc2)O)CN1C(CCCC1)CC > (5281) 3-(4-chlorophenyl)-8-[(2-ethylpiperidyl)methyl]-7-hydroxychromen-4-one > (5281) 4 > (5281) 4 > (5281) 4 > (5281) -5.4553017616272 > (5281) 5.65550804138184 > (5281) 3 > (5281) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 N 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 Cl 0 0 0 0 0 0 4.3300 -1.5000 0.0000 Cl 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 -4.3300 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (5282) L136689 > (5282) C13H13Cl2N5 > (5282) 310.185333251953 > (5282) > (5282) 67 > (5282) B > (5282) 2 > (5282) MyriaScreenII > (5282) http://myriascreen.com/ > (5282) c1c(nc(nc1C)NC(Nc1cc(ccc1Cl)Cl)=N)C > (5282) {[(2,5-dichlorophenyl)amino]iminomethyl}(4,6-dimethylpyrimidin-2-yl)amine > (5282) 5 > (5282) 4 > (5282) 0 > (5282) -3.81392598152161 > (5282) 2.42334628105164 > (5282) 0 > (5282) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.9200 -1.2000 0.0000 S 0 0 0 0 0 0 -3.7600 -0.7200 0.0000 N 0 0 0 0 0 0 -3.7600 0.2400 0.0000 N 0 0 0 0 0 0 -2.0900 0.2400 0.0000 N 0 0 0 0 0 0 -2.0900 -0.7200 0.0000 C 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 N 0 0 0 0 0 0 -0.4200 -0.7200 0.0000 C 0 0 0 0 0 0 0.4100 -1.2100 0.0000 C 0 0 0 0 0 0 1.2500 -0.7300 0.0000 O 0 0 0 0 0 0 0.4100 -2.1700 0.0000 C 0 0 0 0 0 0 -0.4200 -2.6500 0.0000 C 0 0 0 0 0 0 -0.4300 -3.6200 0.0000 C 0 0 0 0 0 0 0.4100 -4.1000 0.0000 C 0 0 0 0 0 0 1.2400 -3.6200 0.0000 C 0 0 0 0 0 0 1.2500 -2.6600 0.0000 C 0 0 0 0 0 0 0.4000 -5.0700 0.0000 Br 0 0 0 0 0 0 -1.2500 0.7300 0.0000 C 0 0 0 0 0 0 -1.2500 1.6900 0.0000 C 0 0 0 0 0 0 -0.4100 2.1700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 17 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 1 0 18 19 2 0 M END > (5283) L137286 > (5283) C12H11BrN4OS > (5283) 339.215698242188 > (5283) > (5283) 67 > (5283) C > (5283) 2 > (5283) MyriaScreenII > (5283) http://myriascreen.com/ > (5283) s\1nnn(c1=N\CC(=O)c1ccc(cc1)Br)CC=C > (5283) 1-(4-bromophenyl)-3-(4-prop-2-enyl(1,2,3,4-thiatriazolin-5-ylidene))-3-azaprop an-1-one > (5283) 5 > (5283) 4 > (5283) 4 > (5283) -4.33030223846436 > (5283) 3.54420495033264 > (5283) 1 > (5283) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.6600 0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 0.0000 0.0000 C 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 S 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.9600 0.0000 N 0 0 0 0 0 0 0.8300 1.4400 0.0000 C 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 1.6600 0.0000 0.0000 C 0 0 0 0 0 0 2.4900 -0.4800 0.0000 C 0 0 0 0 0 0 2.4900 -1.4400 0.0000 C 0 0 0 0 0 0 3.3200 0.0000 0.0000 C 0 0 0 0 0 0 1.6600 0.9600 0.0000 O 0 0 0 0 0 0 -2.4900 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3200 0.0000 0.0000 C 0 0 0 0 0 0 -3.3200 0.9600 0.0000 C 0 0 0 0 0 0 -2.4900 1.4400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 1 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 9 11 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (5284) L137715 > (5284) C13H15NOS > (5284) 233.334243774414 > (5284) > (5284) 67 > (5284) D > (5284) 2 > (5284) MyriaScreenII > (5284) http://myriascreen.com/ > (5284) c12c(s\c(n2C)=C\C(C(C)C)=O)cccc1 > (5284) 3-methyl-1-(3-methyl(3-hydrobenzothiazol-2-ylidene))butan-2-one > (5284) 2 > (5284) 4 > (5284) 2 > (5284) -4.05001401901245 > (5284) 3.11679601669312 > (5284) 1 > (5284) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -2.0800 1.2000 0.0000 C 0 0 0 0 0 0 -2.0800 0.2400 0.0000 C 0 0 0 0 0 0 -1.2500 -0.2400 0.0000 S 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 1.2000 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2500 0.2400 0.0000 O 0 0 0 0 0 0 2.0800 -0.2400 0.0000 C 0 0 0 0 0 0 2.0800 -1.2000 0.0000 C 0 0 0 0 0 0 2.9200 -1.6900 0.0000 C 0 0 0 0 0 0 3.7500 -1.2000 0.0000 C 0 0 0 0 0 0 3.7500 -0.2400 0.0000 C 0 0 0 0 0 0 2.9200 0.2400 0.0000 C 0 0 0 0 0 0 -2.9200 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7500 0.2400 0.0000 C 0 0 0 0 0 0 -3.7500 1.2000 0.0000 C 0 0 0 0 0 0 -2.9200 1.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (5285) L139971 > (5285) C14H11NOS > (5285) 241.3134765625 > (5285) > (5285) 67 > (5285) E > (5285) 2 > (5285) MyriaScreenII > (5285) http://myriascreen.com/ > (5285) c12c(sc(n2)COc2ccccc2)cccc1 > (5285) (benzothiazol-2-ylmethoxy)benzene > (5285) 2 > (5285) 4 > (5285) 2 > (5285) -4.55577039718628 > (5285) 4.66533946990967 > (5285) 1 > (5285) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.6600 0.2400 0.0000 N 0 0 0 0 0 0 -1.6600 -0.7200 0.0000 C 0 0 0 0 0 0 -0.8300 -1.2000 0.0000 N 0 0 0 0 0 0 0.0000 -0.7200 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 0.7200 0.0000 C 0 0 0 0 0 0 -0.8300 1.6800 0.0000 O 0 0 0 0 0 0 0.8300 0.7200 0.0000 N 0 0 0 0 0 0 1.6600 0.2400 0.0000 C 0 0 0 0 0 0 1.6600 -0.7200 0.0000 N 0 0 0 0 0 0 2.5000 0.7200 0.0000 S 0 0 0 0 0 0 0.8300 1.6800 0.0000 C 0 0 0 0 0 0 1.6600 2.1600 0.0000 C 0 0 0 0 0 0 2.5000 1.6800 0.0000 C 0 0 0 0 0 0 -0.8300 -2.1600 0.0000 C 0 0 0 0 0 0 -2.5000 -1.2000 0.0000 O 0 0 0 0 0 0 -2.5000 0.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 3 15 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 2 0 M END > (5286) L140759 > (5286) C10H12N4O2S > (5286) 252.29704284668 > (5286) > (5286) 67 > (5286) F > (5286) 2 > (5286) MyriaScreenII > (5286) http://myriascreen.com/ > (5286) n1(c(n(c2c(c1=O)n(c(n2)S)CC=C)C)=O)C > (5286) 1,3-dimethyl-7-prop-2-enyl-8-sulfanyl-1,3,7-trihydropurine-2,6-dione > (5286) 6 > (5286) 4 > (5286) 3 > (5286) -3.32922053337097 > (5286) 0.782386422157288 > (5286) 2 > (5286) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.9200 -1.2700 0.0000 S 0 0 0 0 0 0 -3.7600 -0.7900 0.0000 C 0 0 0 0 0 0 -3.7600 0.1800 0.0000 C 0 0 0 0 0 0 -2.0900 0.1800 0.0000 C 0 0 0 0 0 0 -2.1000 -0.7900 0.0000 C 0 0 0 0 0 0 -1.2500 0.6600 0.0000 N 0 0 0 0 0 0 -0.4200 0.1800 0.0000 C 0 0 0 0 0 0 0.4200 0.6600 0.0000 S 0 0 0 0 0 0 1.2500 0.1800 0.0000 C 0 0 0 0 0 0 2.0900 0.6600 0.0000 C 0 0 0 0 0 0 2.9200 0.1800 0.0000 C 0 0 0 0 0 0 3.7600 0.6600 0.0000 C 0 0 0 0 0 0 3.7600 1.6200 0.0000 C 0 0 0 0 0 0 2.9200 2.1100 0.0000 C 0 0 0 0 0 0 2.0900 1.6200 0.0000 C 0 0 0 0 0 0 1.2500 2.1100 0.0000 Br 0 0 0 0 0 0 -0.4200 -0.7900 0.0000 S 0 0 0 0 0 0 -3.4100 -2.1100 0.0000 O 0 0 0 0 0 0 -2.4400 -2.1100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 2 0 1 19 2 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 17 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (5287) L140899 > (5287) C12H14BrNO2S3 > (5287) 380.350708007813 > (5287) > (5287) 67 > (5287) G > (5287) 2 > (5287) MyriaScreenII > (5287) http://myriascreen.com/ > (5287) S1(CCC(C1)NC(SCc1ccccc1Br)=S)(=O)=O > (5287) 3-({[(2-bromophenyl)methylthio]thioxomethyl}amino)thiolane-1,1-dione > (5287) 3 > (5287) 4 > (5287) 4 > (5287) -4.10318231582642 > (5287) 2.45252895355225 > (5287) 2 > (5287) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -3.7800 -0.2400 0.0000 N 0 0 0 0 0 0 -3.7800 -1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 -1.7000 0.0000 N 0 0 0 0 0 0 -2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 1.2100 0.0000 O 0 0 0 0 0 0 -1.2600 0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 S 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 2.1000 0.2400 0.0000 C 0 0 0 0 0 0 2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 3.7800 0.2400 0.0000 C 0 0 0 0 0 0 4.6200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 2.6700 0.0000 C 0 0 0 0 0 0 0.4200 1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 -2.6700 0.0000 C 0 0 0 0 0 0 -4.6200 -1.7000 0.0000 O 0 0 0 0 0 0 -4.6200 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 1 0 2 22 2 0 3 4 1 0 3 21 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 1 0 18 20 2 0 M END > (5288) L141054 > (5288) C16H24N4O2S > (5288) 336.458312988281 > (5288) > (5288) 67 > (5288) H > (5288) 2 > (5288) MyriaScreenII > (5288) http://myriascreen.com/ > (5288) n1(c(n(c2c(c1=O)n(c(n2)SCCCCC)CC(C)=C)C)=O)C > (5288) 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-pentylthio-1,3,7-trihydropurine-2,6-dio ne > (5288) 6 > (5288) 4 > (5288) 7 > (5288) -4.81452798843384 > (5288) 4.01199722290039 > (5288) 2 > (5288) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8100 0.0000 0.0000 C 0 0 0 0 0 0 -0.8100 0.9400 0.0000 C 0 0 0 0 0 0 0.8100 0.9400 0.0000 C 0 0 0 0 0 0 0.8100 0.0000 0.0000 C 0 0 0 0 0 0 1.6300 -0.4700 0.0000 C 0 0 0 0 0 0 2.4400 0.0000 0.0000 C 0 0 0 0 0 0 2.4400 0.9400 0.0000 C 0 0 0 0 0 0 1.6300 1.4100 0.0000 C 0 0 0 0 0 0 3.2500 -0.4700 0.0000 S 0 0 0 0 0 0 4.0700 0.0000 0.0000 N 0 0 0 0 0 0 4.8800 -0.4700 0.0000 C 0 0 0 0 0 0 5.6900 0.0000 0.0000 C 0 0 0 0 0 0 4.8800 1.4100 0.0000 C 0 0 0 0 0 0 4.0700 0.9400 0.0000 C 0 0 0 0 0 0 3.2500 -1.4100 0.0000 O 0 0 0 0 0 0 3.2500 0.4700 0.0000 O 0 0 0 0 0 0 -1.6300 1.4100 0.0000 C 0 0 0 0 0 0 -2.4400 0.9400 0.0000 C 0 0 0 0 0 0 -2.4400 0.0000 0.0000 C 0 0 0 0 0 0 -1.6300 -0.4700 0.0000 C 0 0 0 0 0 0 -3.2500 -0.4700 0.0000 S 0 0 0 0 0 0 -4.0700 0.0000 0.0000 N 0 0 0 0 0 0 -4.8800 -0.4700 0.0000 C 0 0 0 0 0 0 -5.6900 0.0000 0.0000 C 0 0 0 0 0 0 -4.8800 1.4100 0.0000 C 0 0 0 0 0 0 -4.0700 0.9400 0.0000 C 0 0 0 0 0 0 -3.2500 -1.4100 0.0000 O 0 0 0 0 0 0 -3.2500 0.4700 0.0000 O 0 0 0 0 0 0 0.0000 -1.4100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 30 2 0 2 3 2 0 2 21 1 0 3 4 1 0 3 18 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 10 16 2 0 10 17 2 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 22 28 2 0 22 29 2 0 23 24 1 0 23 27 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (5289) L142018 > (5289) C21H22N2O5S2 > (5289) 446.548156738281 > (5289) > (5289) 67 > (5289) A > (5289) 3 > (5289) MyriaScreenII > (5289) http://myriascreen.com/ > (5289) C1(c2c(c3c1cc(cc3)S(N1CCCC1)(=O)=O)ccc(c2)S(N1CCCC1)(=O)=O)=O > (5289) 2,7-bis(pyrrolidinylsulfonyl)fluoren-9-one > (5289) 7 > (5289) 4 > (5289) 2 > (5289) -4.8521556854248 > (5289) 2.7356104850769 > (5289) 5 > (5289) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.9200 -0.2400 0.0000 S 0 0 0 0 0 0 -3.7600 0.2400 0.0000 N 0 0 0 0 0 0 -3.7600 1.2100 0.0000 N 0 0 0 0 0 0 -2.0900 1.2100 0.0000 N 0 0 0 0 0 0 -2.0900 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 1.2500 0.2400 0.0000 N 0 0 0 0 0 0 2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 2.0900 -1.2100 0.0000 C 0 0 0 0 0 0 2.9200 -1.6900 0.0000 C 0 0 0 0 0 0 3.7600 -1.2100 0.0000 C 0 0 0 0 0 0 3.7600 -0.2400 0.0000 C 0 0 0 0 0 0 2.9200 0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -1.2100 0.0000 O 0 0 0 0 0 0 -1.2500 1.6900 0.0000 C 0 0 0 0 0 0 -0.4100 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 1.6900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 17 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 1 0 18 19 2 0 M END > (5290) L142034 > (5290) C12H13N5OS > (5290) 275.334320068359 > (5290) > (5290) 67 > (5290) B > (5290) 3 > (5290) MyriaScreenII > (5290) http://myriascreen.com/ > (5290) s\1nnn(c1=N\CC(Nc1ccccc1)=O)CC=C > (5290) N-phenyl-3-(4-prop-2-enyl(1,2,3,4-thiatriazolin-5-ylidene))-3-azapropanamide > (5290) 6 > (5290) 4 > (5290) 4 > (5290) -3.80733323097229 > (5290) 2.28624677658081 > (5290) 1 > (5290) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 -1.4600 0.0000 C 0 0 0 0 0 0 0.8400 -1.4600 0.0000 N 0 0 0 0 0 0 0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 1.4600 0.0000 C 0 0 0 0 0 0 0.8400 2.4300 0.0000 C 0 0 0 0 0 0 1.6800 2.9100 0.0000 C 0 0 0 0 0 0 2.5200 2.4300 0.0000 C 0 0 0 0 0 0 2.5200 1.4600 0.0000 C 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 3.3600 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 0.0000 0.0000 S 0 0 0 0 0 0 2.5200 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 -1.9400 0.0000 N 0 0 0 0 0 0 -2.5200 -1.4600 0.0000 C 0 0 0 0 0 0 -2.5200 -0.4900 0.0000 N 0 0 0 0 0 0 -1.6800 0.0000 0.0000 C 0 0 0 0 0 0 -1.6800 0.9700 0.0000 O 0 0 0 0 0 0 -3.3600 -1.9400 0.0000 O 0 0 0 0 0 0 -1.6800 -2.9100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 14 15 1 0 16 17 1 0 16 22 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 M END > (5291) L142409 > (5291) C15H16N4O2S > (5291) 316.3837890625 > (5291) > (5291) 67 > (5291) C > (5291) 3 > (5291) MyriaScreenII > (5291) http://myriascreen.com/ > (5291) c12c(n(c([nH]c1=O)=O)C)nc(n2Cc1cccc(c1)C)SC > (5291) 3-methyl-7-[(3-methylphenyl)methyl]-8-methylthio-1,3,7-trihydropurine-2,6-dion e > (5291) 6 > (5291) 4 > (5291) 3 > (5291) -4.24370050430298 > (5291) 2.85283350944519 > (5291) 2 > (5291) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 -0.8500 0.7300 0.0000 C 0 0 0 0 0 0 -0.8500 1.7100 0.0000 C 0 0 0 0 0 0 0.8500 1.7100 0.0000 C 0 0 0 0 0 0 0.8500 0.7300 0.0000 C 0 0 0 0 0 0 1.6900 0.2400 0.0000 C 0 0 0 0 0 0 2.5400 0.7300 0.0000 C 0 0 0 0 0 0 2.5400 1.7100 0.0000 C 0 0 0 0 0 0 1.6900 2.2000 0.0000 C 0 0 0 0 0 0 3.3800 0.2400 0.0000 S 0 0 0 0 0 0 4.2300 0.7300 0.0000 N 0 0 0 0 0 0 5.0700 0.2400 0.0000 C 0 0 0 0 0 0 3.3800 -0.7300 0.0000 O 0 0 0 0 0 0 3.3800 1.2200 0.0000 O 0 0 0 0 0 0 -1.6900 2.2000 0.0000 C 0 0 0 0 0 0 -2.5400 1.7100 0.0000 C 0 0 0 0 0 0 -2.5400 0.7300 0.0000 C 0 0 0 0 0 0 -1.6900 0.2400 0.0000 C 0 0 0 0 0 0 -3.3800 0.2400 0.0000 S 0 0 0 0 0 0 -4.2300 0.7300 0.0000 N 0 0 0 0 0 0 -5.0700 0.2400 0.0000 C 0 0 0 0 0 0 -3.3800 -0.7300 0.0000 O 0 0 0 0 0 0 -3.3800 1.2200 0.0000 O 0 0 0 0 0 0 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 0.8500 -1.2200 0.0000 C 0 0 0 0 0 0 0.8500 -2.2000 0.0000 N 0 0 0 0 0 0 -0.8500 -1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 -0.7300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 24 2 0 2 3 2 0 2 18 1 0 3 4 1 0 3 15 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 10 13 2 0 10 14 2 0 11 12 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 22 2 0 19 23 2 0 20 21 1 0 24 25 1 0 24 27 1 0 25 26 3 0 27 28 3 0 M END > (5292) L142840 > (5292) C18H14N4O4S2 > (5292) 414.465728759766 > (5292) > (5292) 67 > (5292) D > (5292) 3 > (5292) MyriaScreenII > (5292) http://myriascreen.com/ > (5292) C1(/c2c(c3c1cc(cc3)S(NC)(=O)=O)ccc(c2)S(NC)(=O)=O)=C(\C#N)C#N > (5292) {2,7-bis[(methylamino)sulfonyl]fluoren-9-ylidene}methane-1,1-dicarbonitrile > (5292) 8 > (5292) 4 > (5292) 2 > (5292) -4.03833055496216 > (5292) 1.24775969982147 > (5292) 4 > (5292) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -2.1200 0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 0.0000 0.0000 C 0 0 0 0 0 0 -1.2700 -0.9800 0.0000 N 0 0 0 0 0 0 -2.1200 -1.4700 0.0000 C 0 0 0 0 0 0 -2.9600 -0.9800 0.0000 C 0 0 0 0 0 0 -3.8100 -1.4700 0.0000 C 0 0 0 0 0 0 -3.8100 -2.4400 0.0000 C 0 0 0 0 0 0 -2.9600 -2.9300 0.0000 C 0 0 0 0 0 0 -2.1200 -2.4400 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4700 0.0000 C 0 0 0 0 0 0 0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 1.2700 -1.4700 0.0000 C 0 0 0 0 0 0 2.1200 -0.9800 0.0000 N 0 0 0 0 0 0 2.9600 -1.4700 0.0000 S 0 0 0 0 0 0 2.9600 -2.4400 0.0000 O 0 0 0 0 0 0 2.9600 -0.4900 0.0000 O 0 0 0 0 0 0 3.8100 -0.9800 0.0000 C 0 0 0 0 0 0 2.1200 0.0000 0.0000 C 0 0 0 0 0 0 2.9600 0.4900 0.0000 C 0 0 0 0 0 0 2.9600 1.4700 0.0000 C 0 0 0 0 0 0 2.1200 1.9600 0.0000 C 0 0 0 0 0 0 1.2700 1.4700 0.0000 C 0 0 0 0 0 0 1.2700 0.4900 0.0000 C 0 0 0 0 0 0 2.1200 2.9300 0.0000 Cl 0 0 0 0 0 0 0.4200 0.0000 0.0000 O 0 0 0 0 0 0 -0.4200 0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 1.4700 0.0000 C 0 0 0 0 0 0 -1.2700 1.9600 0.0000 C 0 0 0 0 0 0 -2.1200 1.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 29 1 0 2 3 1 0 2 26 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 11 25 1 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 2 0 14 16 2 0 14 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (5293) L142972 > (5293) C22H21ClN2O3S > (5293) 428.939117431641 > (5293) > (5293) 67 > (5293) E > (5293) 3 > (5293) MyriaScreenII > (5293) http://myriascreen.com/ > (5293) c12c(n(c3c2cccc3)CC(CN(S(=O)(=O)C)c2ccc(cc2)Cl)O)cccc1 > (5293) (3-carbazol-9-yl-2-hydroxypropyl)(4-chlorophenyl)(methylsulfonyl)amine > (5293) 5 > (5293) 4 > (5293) 4 > (5293) -5.71675872802734 > (5293) 5.5976414680481 > (5293) 3 > (5293) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.7700 -0.5300 0.0000 S 0 0 0 0 0 0 0.1600 -1.2700 0.0000 N 0 0 0 0 0 0 -0.7900 -1.1000 0.0000 N 0 0 0 0 0 0 -0.5000 0.5400 0.0000 N 0 0 0 0 0 0 0.4400 0.3700 0.0000 C 0 0 0 0 0 0 1.0700 1.1000 0.0000 N 0 0 0 0 0 0 0.7400 2.0100 0.0000 C 0 0 0 0 0 0 1.3600 2.7500 0.0000 C 0 0 0 0 0 0 2.3100 2.5800 0.0000 O 0 0 0 0 0 0 1.0300 3.6500 0.0000 C 0 0 0 0 0 0 1.6500 4.3900 0.0000 C 0 0 0 0 0 0 1.3200 5.3000 0.0000 C 0 0 0 0 0 0 0.3700 5.4600 0.0000 C 0 0 0 0 0 0 -0.2500 4.7300 0.0000 C 0 0 0 0 0 0 0.0800 3.8200 0.0000 C 0 0 0 0 0 0 -0.8300 1.4500 0.0000 C 0 0 0 0 0 0 -0.8300 2.4100 0.0000 C 0 0 0 0 0 0 -1.6700 2.8900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 17 18 2 0 M END > (5294) L143111 > (5294) C12H12N4OS > (5294) 260.319641113281 > (5294) > (5294) 67 > (5294) F > (5294) 3 > (5294) MyriaScreenII > (5294) http://myriascreen.com/ > (5294) s\1nnn(c1=N\CC(=O)c1ccccc1)CC=C > (5294) 1-phenyl-3-(4-prop-2-enyl(1,2,3,4-thiatriazolin-5-ylidene))-3-azapropan-1-one > (5294) 5 > (5294) 4 > (5294) 4 > (5294) -4.04998254776001 > (5294) 2.97381687164307 > (5294) 1 > (5294) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.5500 1.6400 0.0000 N 0 0 0 0 0 0 -0.6800 2.1400 0.0000 C 0 0 0 0 0 0 0.1800 1.6400 0.0000 N 0 0 0 0 0 0 1.0500 2.1400 0.0000 C 0 0 0 0 0 0 1.9100 1.6400 0.0000 C 0 0 0 0 0 0 2.7800 2.1400 0.0000 C 0 0 0 0 0 0 2.7800 3.1400 0.0000 C 0 0 0 0 0 0 1.9100 3.6400 0.0000 C 0 0 0 0 0 0 1.0500 3.1400 0.0000 C 0 0 0 0 0 0 0.1800 0.6400 0.0000 C 0 0 0 0 0 0 -0.6800 0.1400 0.0000 O 0 0 0 0 0 0 1.0500 0.1400 0.0000 N 0 0 0 0 0 0 1.0500 -0.8600 0.0000 C 0 0 0 0 0 0 0.1800 -1.3600 0.0000 C 0 0 0 0 0 0 0.1800 -2.3600 0.0000 C 0 0 0 0 0 0 1.0500 -2.8600 0.0000 C 0 0 0 0 0 0 1.9100 -2.3600 0.0000 C 0 0 0 0 0 0 1.9100 -1.3600 0.0000 C 0 0 0 0 0 0 1.0500 -3.8600 0.0000 Br 0 0 0 0 0 0 -0.5400 3.1300 0.0000 C 0 0 0 0 0 0 -1.2200 3.8600 0.0000 C 0 0 0 0 0 0 -2.2200 3.7800 0.0000 C 0 0 0 0 0 0 -2.7800 2.9500 0.0000 C 0 0 0 0 0 0 -2.4800 2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 24 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (5295) L145343 > (5295) C19H26BrN3O > (5295) 392.339050292969 > (5295) > (5295) 67 > (5295) G > (5295) 3 > (5295) MyriaScreenII > (5295) http://myriascreen.com/ > (5295) N1=C(N(C2CCCCC2)C(=O)Nc2ccc(cc2)Br)CCCCC1 > (5295) [(4-bromophenyl)amino]-N-cyclohexyl-N-(2,3-dihydro-4H,5H,6H-azepin-7-yl)carbox amide > (5295) 4 > (5295) 3 > (5295) 1 > (5295) -5.66500234603882 > (5295) 6.88148975372314 > (5295) 1 > (5295) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.9400 -0.2400 0.0000 N 0 0 0 0 0 0 -2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 N 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 O 0 0 0 0 0 0 -0.4200 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 N 0 0 0 0 0 0 1.2600 0.2400 0.0000 S 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 2.9400 0.2400 0.0000 C 0 0 0 0 0 0 3.7800 -0.2400 0.0000 C 0 0 0 0 0 0 2.9400 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 1.7000 0.0000 C 0 0 0 0 0 0 0.4200 2.6700 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -2.6700 0.0000 C 0 0 0 0 0 0 -3.7800 -1.7000 0.0000 O 0 0 0 0 0 0 -3.7800 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 16 17 1 0 17 18 2 0 17 19 1 0 M END > (5296) L145718 > (5296) C15H22N4O2S > (5296) 322.431427001953 > (5296) > (5296) 67 > (5296) H > (5296) 3 > (5296) MyriaScreenII > (5296) http://myriascreen.com/ > (5296) n1(c(n(c2c(c1=O)n(c(n2)SCC(C)C)CC(=C)C)C)=O)C > (5296) 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-(2-methylpropylthio)-1,3,7-trihydropuri ne-2,6-dione > (5296) 6 > (5296) 4 > (5296) 5 > (5296) -4.58344030380249 > (5296) 3.51483345031738 > (5296) 2 > (5296) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.9300 -0.2400 0.0000 N 0 0 0 0 0 0 -2.9300 -1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -1.6900 0.0000 N 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 O 0 0 0 0 0 0 -0.4200 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 N 0 0 0 0 0 0 1.2600 0.2400 0.0000 S 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 2.9300 0.2400 0.0000 C 0 0 0 0 0 0 3.7700 -0.2400 0.0000 O 0 0 0 0 0 0 2.9300 1.2100 0.0000 O 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 1.6900 0.0000 C 0 0 0 0 0 0 0.4200 2.6600 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -2.6600 0.0000 C 0 0 0 0 0 0 -3.7700 -1.6900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 16 17 1 0 17 18 2 0 17 19 1 0 M END > (5297) L145734 > (5297) C12H14N4O4S > (5297) 310.333709716797 > (5297) > (5297) 67 > (5297) A > (5297) 4 > (5297) MyriaScreenII > (5297) http://myriascreen.com/ > (5297) [nH]1c(n(c2c(c1=O)n(c(n2)SCC(O)=O)CC(=C)C)C)=O > (5297) 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxo-1,3,7-trihydropurin-8-ylthio]ace tic acid > (5297) 8 > (5297) 4 > (5297) 6 > (5297) -3.28018569946289 > (5297) 0.634544432163239 > (5297) 4 > (5297) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -3.3600 -0.2400 0.0000 N 0 0 0 0 0 0 -3.3600 -1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 -1.7000 0.0000 N 0 0 0 0 0 0 -1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 1.2100 0.0000 O 0 0 0 0 0 0 -0.8400 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2100 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 S 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 2.5200 0.2400 0.0000 C 0 0 0 0 0 0 3.3600 -0.2400 0.0000 C 0 0 0 0 0 0 4.2000 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 0.0000 2.6700 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 -2.6700 0.0000 C 0 0 0 0 0 0 -4.2000 -1.7000 0.0000 O 0 0 0 0 0 0 -4.2000 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 17 18 2 0 17 19 1 0 M END > (5298) L145777 > (5298) C15H20N4O2S > (5298) 320.415557861328 > (5298) > (5298) 67 > (5298) B > (5298) 4 > (5298) MyriaScreenII > (5298) http://myriascreen.com/ > (5298) n1(c(n(c2c(c1=O)n(c(n2)SC\C=C\C)CC(=C)C)C)=O)C > (5298) 8-((2E)but-2-enylthio)-1,3-dimethyl-7-(2-methylprop-2-enyl)-1,3,7-trihydropuri ne-2,6-dione > (5298) 6 > (5298) 4 > (5298) 5 > (5298) -4.5106520652771 > (5298) 3.30956554412842 > (5298) 2 > (5298) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 N 0 0 0 0 0 0 -0.8700 1.7500 0.0000 S 0 0 0 0 0 0 -1.7300 2.2500 0.0000 C 0 0 0 0 0 0 0.0000 2.2500 0.0000 O 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 S 0 0 0 0 0 0 3.4600 -0.7500 0.0000 N 0 0 0 0 0 0 2.6000 -2.2500 0.0000 O 0 0 0 0 0 0 2.6000 -0.2500 0.0000 O 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 2.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 14 16 2 0 14 17 2 0 M END > (5299) L145807 > (5299) C12H16N2O3S2 > (5299) 300.402709960938 > (5299) > (5299) 67 > (5299) C > (5299) 4 > (5299) MyriaScreenII > (5299) http://myriascreen.com/ > (5299) C1(=C(CN(S(C1)=O)c1ccc(cc1)S(N)(=O)=O)C)C > (5299) 4-(4,5-dimethyl-1-oxo-3H,6H-1,2-thiazin-2-yl)benzenesulfonamide > (5299) 5 > (5299) 4 > (5299) 0 > (5299) -4.13958501815796 > (5299) 3.2317807674408 > (5299) 3 > (5299) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 S 0 0 0 0 0 0 0.0000 0.2500 0.0000 N 0 0 0 0 0 0 0.8700 0.7500 0.0000 S 0 0 0 0 0 0 0.8700 1.7500 0.0000 O 0 0 0 0 0 0 0.8700 -0.2500 0.0000 O 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 N 0 0 0 0 0 0 0.0000 2.2500 0.0000 C 0 0 0 0 0 0 -1.7300 2.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 N 0 0 0 0 0 0 0.0000 -0.7500 0.0000 O 0 0 0 0 0 0 -0.8700 -2.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 21 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 18 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 1 0 18 20 1 0 21 22 2 0 21 23 1 0 M CHG 2 21 1 23 -1 M END > (5300) L145815 > (5300) C14H15N3O4S2 > (5300) 353.422912597656 > (5300) > (5300) 67 > (5300) D > (5300) 4 > (5300) MyriaScreenII > (5300) http://myriascreen.com/ > (5300) c1ccc(c(c1)/S(=N\S(=O)(=O)c1ccccc1)N(C)C)[N+](=O)[O-] > (5300) (1Z)-2-(dimethylamino)-2-(2-nitrophenyl)-1-(phenylsulfonyl)-2-thia-1-azaethene > (5300) 7 > (5300) 4 > (5300) 1 > (5300) -5.12390756607056 > (5300) 5.40631580352783 > (5300) 4 > (5300) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.9400 -0.2400 0.0000 N 0 0 0 0 0 0 -2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 N 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 O 0 0 0 0 0 0 -0.4200 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 N 0 0 0 0 0 0 1.2600 0.2400 0.0000 S 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 2.9400 0.2400 0.0000 C 0 0 0 0 0 0 3.7800 -0.2400 0.0000 O 0 0 0 0 0 0 2.9400 1.2100 0.0000 O 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 1.7000 0.0000 C 0 0 0 0 0 0 0.4200 2.6700 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -2.6700 0.0000 C 0 0 0 0 0 0 -3.7800 -1.7000 0.0000 O 0 0 0 0 0 0 -3.7800 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 16 17 1 0 17 18 2 0 17 19 1 0 M END > (5301) L146021 > (5301) C13H16N4O4S > (5301) 324.360595703125 > (5301) > (5301) 67 > (5301) E > (5301) 4 > (5301) MyriaScreenII > (5301) http://myriascreen.com/ > (5301) n1(c(n(c2c(c1=O)n(c(n2)SCC(O)=O)CC(=C)C)C)=O)C > (5301) 2-[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-1,3,7-trihydropurin-8-ylthio ]acetic acid > (5301) 8 > (5301) 4 > (5301) 6 > (5301) -3.62523078918457 > (5301) 1.23869609832764 > (5301) 4 > (5301) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.0900 -0.2400 0.0000 N 0 0 0 0 0 0 -2.0900 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -1.6900 0.0000 N 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 O 0 0 0 0 0 0 0.4200 0.2400 0.0000 N 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -1.2100 0.0000 N 0 0 0 0 0 0 2.0900 0.2400 0.0000 N 0 0 0 0 0 0 2.9300 -0.2400 0.0000 C 0 0 0 0 0 0 2.0900 -0.7200 0.0000 C 0 0 0 0 0 0 0.4200 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 1.6900 0.0000 C 0 0 0 0 0 0 1.2600 2.6600 0.0000 C 0 0 0 0 0 0 2.0900 1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -2.6600 0.0000 C 0 0 0 0 0 0 -2.9300 -1.6900 0.0000 O 0 0 0 0 0 0 -2.9300 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 20 1 0 2 3 1 0 2 19 2 0 3 4 1 0 3 18 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 14 15 1 0 15 16 1 0 15 17 2 0 M END > (5302) L146080 > (5302) C13H19N5O2 > (5302) 277.326354980469 > (5302) > (5302) 67 > (5302) F > (5302) 4 > (5302) MyriaScreenII > (5302) http://myriascreen.com/ > (5302) n1(c(n(c2c(c1=O)n(c(n2)N(C)C)CC(C)=C)C)=O)C > (5302) 8-(dimethylamino)-1,3-dimethyl-7-(2-methylprop-2-enyl)-1,3,7-trihydropurine-2, 6-dione > (5302) 7 > (5302) 4 > (5302) 2 > (5302) -3.72942900657654 > (5302) 1.30654239654541 > (5302) 2 > (5302) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.5200 1.4600 0.0000 N 0 0 0 0 0 0 -2.5200 0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 0.0000 0.0000 N 0 0 0 0 0 0 -0.8400 0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 1.4600 0.0000 C 0 0 0 0 0 0 -1.6800 1.9400 0.0000 C 0 0 0 0 0 0 -1.6800 2.9100 0.0000 O 0 0 0 0 0 0 0.0000 1.9400 0.0000 C 0 0 0 0 0 0 0.8400 1.4600 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 1.6800 0.0000 0.0000 C 0 0 0 0 0 0 1.6800 -0.9700 0.0000 O 0 0 0 0 0 0 2.5200 -1.4600 0.0000 C 0 0 0 0 0 0 3.3700 -0.9700 0.0000 C 0 0 0 0 0 0 2.5200 0.4900 0.0000 C 0 0 0 0 0 0 2.5200 -2.4300 0.0000 N 0 0 0 0 0 0 1.6800 -2.9100 0.0000 O 0 0 0 0 0 0 3.3700 -2.9100 0.0000 O 0 0 0 0 0 0 1.6800 1.9400 0.0000 N 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 -3.3700 0.0000 0.0000 O 0 0 0 0 0 0 -3.3700 1.9400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 1 0 2 22 2 0 3 4 1 0 3 21 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 20 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 2 0 17 19 1 0 M CHG 2 17 1 19 -1 M END > (5303) L146188 > (5303) C13H11N5O5 > (5303) 317.261047363281 > (5303) > (5303) 67 > (5303) G > (5303) 4 > (5303) MyriaScreenII > (5303) http://myriascreen.com/ > (5303) n1(c(n(c2c(c1=O)cc(c(n2)c1oc(cc1)[N+](=O)[O-])N)C)=O)C > (5303) 6-amino-1,3-dimethyl-7-(5-nitro(2-furyl))-1,3-dihydropyridino[2,3-d]pyrimidine -2,4-dione > (5303) 10 > (5303) 4 > (5303) 1 > (5303) -3.22078704833984 > (5303) 0.126854687929153 > (5303) 5 > (5303) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -2.5300 -0.2400 0.0000 S 0 0 0 0 0 0 -3.3800 0.2400 0.0000 C 0 0 0 0 0 0 -3.3800 1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 1.2200 0.0000 N 0 0 0 0 0 0 -1.6900 0.2400 0.0000 C 0 0 0 0 0 0 -0.8500 -0.2400 0.0000 N 0 0 0 0 0 0 -0.8500 -1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 -1.7100 0.0000 C 0 0 0 0 0 0 -1.6900 -2.6800 0.0000 C 0 0 0 0 0 0 -0.8500 -3.1700 0.0000 C 0 0 0 0 0 0 -0.0100 -2.6800 0.0000 C 0 0 0 0 0 0 -0.0100 -1.7100 0.0000 C 0 0 0 0 0 0 -0.8400 1.7100 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 N 0 0 0 0 0 0 0.8400 1.7100 0.0000 C 0 0 0 0 0 0 1.6900 1.2200 0.0000 C 0 0 0 0 0 0 2.5300 1.7100 0.0000 C 0 0 0 0 0 0 2.5300 2.6800 0.0000 C 0 0 0 0 0 0 1.6900 3.1700 0.0000 C 0 0 0 0 0 0 0.8400 2.6800 0.0000 C 0 0 0 0 0 0 3.3800 1.2200 0.0000 C 0 0 0 0 0 0 3.3800 0.2400 0.0000 C 0 0 0 0 0 0 2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 1.6900 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 2.6800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 13 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 13 25 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 24 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (5304) L146463 > (5304) C20H17N3OS > (5304) 347.440612792969 > (5304) > (5304) 67 > (5304) H > (5304) 4 > (5304) MyriaScreenII > (5304) http://myriascreen.com/ > (5304) S\1CCN(C1=N/c1ccccc1)C(Nc1c2c(ccc1)cccc2)=O > (5304) N-naphthyl[2-(phenylazamethylene)(1,3-thiazolidin-3-yl)]carboxamide > (5304) 4 > (5304) 4 > (5304) 0 > (5304) -5.42407417297363 > (5304) 5.92392826080322 > (5304) 1 > (5304) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 O 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 1.5000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 2.1700 3.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 3.9000 3.0000 0.0000 F 0 0 0 0 0 0 -0.4300 2.5000 0.0000 O 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 N 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -3.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 24 1 0 3 4 1 0 3 20 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 19 2 0 8 9 2 0 8 12 1 0 9 10 1 0 9 11 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 20 21 1 0 21 22 1 0 21 23 1 0 M END > (5305) L147052 > (5305) C19H18FNO3 > (5305) 327.355255126953 > (5305) > (5305) 67 > (5305) A > (5305) 5 > (5305) MyriaScreenII > (5305) http://myriascreen.com/ > (5305) c1c(c(c2c(c1)c(c(c(o2)C)c1ccc(cc1)F)=O)CN(C)C)O > (5305) 8-[(dimethylamino)methyl]-3-(4-fluorophenyl)-7-hydroxy-2-methylchromen-4-one > (5305) 4 > (5305) 4 > (5305) 2 > (5305) -4.41256618499756 > (5305) 3.38216590881348 > (5305) 3 > (5305) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.9200 0.1100 0.0000 N 0 0 0 0 0 0 -2.7600 0.5900 0.0000 C 0 0 0 0 0 0 -2.7600 1.5600 0.0000 N 0 0 0 0 0 0 -1.0800 1.5600 0.0000 N 0 0 0 0 0 0 -1.0900 0.5900 0.0000 C 0 0 0 0 0 0 -0.2500 0.1000 0.0000 C 0 0 0 0 0 0 0.5900 0.5900 0.0000 C 0 0 0 0 0 0 1.4300 0.1000 0.0000 C 0 0 0 0 0 0 1.4300 -0.8700 0.0000 C 0 0 0 0 0 0 2.2700 -1.3500 0.0000 C 0 0 0 0 0 0 3.1100 -0.8700 0.0000 C 0 0 0 0 0 0 3.1100 0.1000 0.0000 C 0 0 0 0 0 0 2.2700 0.5800 0.0000 C 0 0 0 0 0 0 3.9500 -1.3500 0.0000 O 0 0 0 0 0 0 -0.2600 -0.8700 0.0000 C 0 0 0 0 0 0 -1.1000 -1.3500 0.0000 N 0 0 0 0 0 0 -3.6600 0.2300 0.0000 C 0 0 0 0 0 0 -3.9500 -0.7000 0.0000 C 0 0 0 0 0 0 -3.4000 -1.4900 0.0000 C 0 0 0 0 0 0 -2.4300 -1.5600 0.0000 C 0 0 0 0 0 0 -1.7700 -0.8500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 2 17 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 15 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 3 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (5306) L147192 > (5306) C16H16N4O > (5306) 280.329406738281 > (5306) > (5306) 67 > (5306) B > (5306) 5 > (5306) MyriaScreenII > (5306) http://myriascreen.com/ > (5306) n12c(nnc1/C(=C\c1ccc(cc1)O)C#N)CCCCC2 > (5306) (2E)-2-(5H,6H,7H,8H,9H-1,2,4-triazolo[4,5-a]azaperhydroepin-3-yl)-3-(4-hydroxy phenyl)prop-2-enenitrile > (5306) 5 > (5306) 4 > (5306) 2 > (5306) -4.1421971321106 > (5306) 3.28867840766907 > (5306) 1 > (5306) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 O 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 O 0 0 0 0 0 0 0.8700 1.0000 0.0000 O 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0.8700 4.0000 0.0000 C 0 0 0 0 0 0 1.7300 3.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.5000 0.0000 C 0 0 0 0 0 0 0.8700 5.0000 0.0000 F 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 2.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 O 0 0 0 0 0 0 -4.3300 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 17 18 2 0 18 19 1 0 18 23 1 0 19 20 2 0 19 21 1 0 21 22 1 0 23 24 1 0 M END > (5307) L147621 > (5307) C19H17FO4 > (5307) 328.339996337891 > (5307) > (5307) 67 > (5307) C > (5307) 5 > (5307) MyriaScreenII > (5307) http://myriascreen.com/ > (5307) c12c(oc(c(c1=O)Oc1ccc(cc1)F)C)cc(c(c2)CC)OC > (5307) 6-ethyl-3-(4-fluorophenoxy)-7-methoxy-2-methylchromen-4-one > (5307) 4 > (5307) 4 > (5307) 3 > (5307) -4.60144186019897 > (5307) 3.87026524543762 > (5307) 4 > (5307) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -1.0800 0.1100 0.0000 N 0 0 0 0 0 0 -1.9100 0.5900 0.0000 C 0 0 0 0 0 0 -1.9100 1.5500 0.0000 N 0 0 0 0 0 0 -0.2400 1.5500 0.0000 N 0 0 0 0 0 0 -0.2500 0.5900 0.0000 C 0 0 0 0 0 0 0.5800 0.1000 0.0000 C 0 0 0 0 0 0 0.5800 -0.8600 0.0000 C 0 0 0 0 0 0 1.4200 -1.3400 0.0000 C 0 0 0 0 0 0 2.2500 -0.8600 0.0000 C 0 0 0 0 0 0 2.2500 0.1000 0.0000 C 0 0 0 0 0 0 1.4200 0.5900 0.0000 C 0 0 0 0 0 0 3.0900 -1.3400 0.0000 N 0 0 0 0 0 0 -2.8100 0.2300 0.0000 C 0 0 0 0 0 0 -3.0900 -0.6900 0.0000 C 0 0 0 0 0 0 -2.5400 -1.4800 0.0000 C 0 0 0 0 0 0 -1.5800 -1.5500 0.0000 C 0 0 0 0 0 0 -0.9300 -0.8400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 2 13 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (5308) L147982 > (5308) C13H16N4 > (5308) 228.296997070313 > (5308) > (5308) 67 > (5308) D > (5308) 5 > (5308) MyriaScreenII > (5308) http://myriascreen.com/ > (5308) n12c(nnc1c1ccc(cc1)N)CCCCC2 > (5308) 4-(5H,6H,7H,8H,9H-1,2,4-triazolo[4,5-a]azaperhydroepin-3-yl)phenylamine > (5308) 4 > (5308) 4 > (5308) 0 > (5308) -3.82719683647156 > (5308) 2.81679391860962 > (5308) 0 > (5308) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 0.0000 1.3900 0.0000 C 0 0 0 0 0 0 0.0000 0.4600 0.0000 C 0 0 0 0 0 0 0.8000 0.0000 0.0000 N 0 0 0 0 0 0 1.6000 0.4600 0.0000 C 0 0 0 0 0 0 1.6000 1.3900 0.0000 N 0 0 0 0 0 0 3.2000 1.3900 0.0000 C 0 0 0 0 0 0 3.2000 0.4600 0.0000 C 0 0 0 0 0 0 2.4000 0.0000 0.0000 S 0 0 0 0 0 0 -0.8000 0.0000 0.0000 C 0 0 0 0 0 0 -1.6000 0.4600 0.0000 C 0 0 0 0 0 0 -2.4000 0.0000 0.0000 C 0 0 0 0 0 0 -2.4000 -0.9200 0.0000 C 0 0 0 0 0 0 -1.6000 -1.3900 0.0000 C 0 0 0 0 0 0 -0.8000 -0.9200 0.0000 C 0 0 0 0 0 0 -3.2000 -1.3900 0.0000 Cl 0 0 0 0 0 0 -3.2000 0.4600 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 15 1 0 13 14 2 0 M END > (5309) L148105 > (5309) C11H8Cl2N2S > (5309) 271.169403076172 > (5309) > (5309) 67 > (5309) E > (5309) 5 > (5309) MyriaScreenII > (5309) http://myriascreen.com/ > (5309) c1c(nc2n1CCS2)c1cc(c(cc1)Cl)Cl > (5309) 6-(3,4-dichlorophenyl)-2H,3H-imidazo[2,1-b]1,3-thiazolidine > (5309) 2 > (5309) 4 > (5309) 1 > (5309) -4.39798355102539 > (5309) 4.36400985717773 > (5309) 0 > (5309) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 -1.7000 0.0000 O 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 1.2100 0.0000 N 0 0 0 0 0 0 2.5200 1.7000 0.0000 C 0 0 0 0 0 0 3.3700 1.2100 0.0000 C 0 0 0 0 0 0 3.3700 0.2400 0.0000 C 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 2.5200 -1.2100 0.0000 Br 0 0 0 0 0 0 4.2100 1.7000 0.0000 Br 0 0 0 0 0 0 0.0000 -1.7000 0.0000 N 0 0 0 0 0 0 -3.3700 -1.7000 0.0000 C 0 0 0 0 0 0 -4.2100 -1.2100 0.0000 C 0 0 0 0 0 0 -4.2100 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3700 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (5310) L148342 > (5310) C16H9Br2N3O > (5310) 419.075073242188 > (5310) > (5310) 67 > (5310) F > (5310) 5 > (5310) MyriaScreenII > (5310) http://myriascreen.com/ > (5310) c12c(oc(c(c1)c1[nH]c3c(cc(cc3Br)Br)n1)=N)cccc2 > (5310) 3-(5,7-dibromobenzimidazol-2-yl)chromen-2-imine > (5310) 4 > (5310) 4 > (5310) 1 > (5310) -4.63856840133667 > (5310) 4.43081283569336 > (5310) 1 > (5310) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.3600 -0.5300 0.0000 S 0 0 0 0 0 0 -0.2600 -1.2700 0.0000 N 0 0 0 0 0 0 -1.2100 -1.1100 0.0000 N 0 0 0 0 0 0 -0.9200 0.5400 0.0000 N 0 0 0 0 0 0 0.0300 0.3700 0.0000 C 0 0 0 0 0 0 0.6500 1.1100 0.0000 N 0 0 0 0 0 0 0.3200 2.0200 0.0000 C 0 0 0 0 0 0 0.9400 2.7600 0.0000 C 0 0 0 0 0 0 1.9000 2.5900 0.0000 O 0 0 0 0 0 0 0.6200 3.6700 0.0000 C 0 0 0 0 0 0 1.2400 4.4100 0.0000 C 0 0 0 0 0 0 0.9100 5.3100 0.0000 C 0 0 0 0 0 0 -0.0400 5.4800 0.0000 C 0 0 0 0 0 0 -0.6700 4.7400 0.0000 C 0 0 0 0 0 0 -0.3400 3.8300 0.0000 C 0 0 0 0 0 0 -0.3700 6.3900 0.0000 Cl 0 0 0 0 0 0 1.5300 6.0500 0.0000 Cl 0 0 0 0 0 0 -1.2500 1.4500 0.0000 C 0 0 0 0 0 0 -1.2500 2.4200 0.0000 C 0 0 0 0 0 0 -2.0900 2.9000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 16 1 0 14 15 2 0 18 19 1 0 19 20 2 0 M END > (5311) L148482 > (5311) C12H10Cl2N4OS > (5311) 329.209167480469 > (5311) > (5311) 67 > (5311) G > (5311) 5 > (5311) MyriaScreenII > (5311) http://myriascreen.com/ > (5311) s\1nnn(c1=N\CC(=O)c1cc(c(cc1)Cl)Cl)CC=C > (5311) 1-(3,4-dichlorophenyl)-3-(4-prop-2-enyl(1,2,3,4-thiatriazolin-5-ylidene))-3-az apropan-1-one > (5311) 5 > (5311) 4 > (5311) 5 > (5311) -4.49943113327026 > (5311) 3.93712329864502 > (5311) 1 > (5311) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.0600 -0.5300 0.0000 S 0 0 0 0 0 0 -0.6800 -1.2700 0.0000 N 0 0 0 0 0 0 -1.6300 -1.1100 0.0000 N 0 0 0 0 0 0 -1.3400 0.5400 0.0000 N 0 0 0 0 0 0 -0.3900 0.3700 0.0000 C 0 0 0 0 0 0 0.2300 1.1100 0.0000 N 0 0 0 0 0 0 -0.1000 2.0200 0.0000 C 0 0 0 0 0 0 0.5300 2.7600 0.0000 C 0 0 0 0 0 0 1.4800 2.5900 0.0000 O 0 0 0 0 0 0 0.2000 3.6700 0.0000 C 0 0 0 0 0 0 0.8200 4.4100 0.0000 C 0 0 0 0 0 0 0.4900 5.3100 0.0000 C 0 0 0 0 0 0 -0.4600 5.4800 0.0000 C 0 0 0 0 0 0 -1.0800 4.7400 0.0000 C 0 0 0 0 0 0 -0.7500 3.8300 0.0000 C 0 0 0 0 0 0 -0.7900 6.3900 0.0000 O 0 0 0 0 0 0 -0.1700 7.1300 0.0000 C 0 0 0 0 0 0 -1.6700 1.4500 0.0000 C 0 0 0 0 0 0 -1.6700 2.4200 0.0000 C 0 0 0 0 0 0 -2.5100 2.9000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 18 19 1 0 19 20 2 0 M END > (5312) L148490 > (5312) C13H14N4O2S > (5312) 290.345916748047 > (5312) > (5312) 67 > (5312) H > (5312) 5 > (5312) MyriaScreenII > (5312) http://myriascreen.com/ > (5312) s\1nnn(c1=N\CC(=O)c1ccc(cc1)OC)CC=C > (5312) 1-(4-methoxyphenyl)-3-(4-prop-2-enyl(1,2,3,4-thiatriazolin-5-ylidene))-3-azapr opan-1-one > (5312) 6 > (5312) 4 > (5312) 4 > (5312) -4.12414360046387 > (5312) 2.83767175674438 > (5312) 2 > (5312) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 -3.3100 1.4300 0.0000 N 0 0 0 0 0 0 -3.3100 0.4800 0.0000 C 0 0 0 0 0 0 -2.4800 0.0000 0.0000 N 0 0 0 0 0 0 -1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 1.4300 0.0000 C 0 0 0 0 0 0 -2.4800 1.9100 0.0000 C 0 0 0 0 0 0 -2.4800 2.8700 0.0000 O 0 0 0 0 0 0 0.0000 1.4300 0.0000 N 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.0000 0.0000 N 0 0 0 0 0 0 0.8300 0.0000 0.0000 N 0 0 0 0 0 0 1.6600 0.4800 0.0000 C 0 0 0 0 0 0 1.6600 1.4300 0.0000 C 0 0 0 0 0 0 2.4800 0.0000 0.0000 C 0 0 0 0 0 0 3.3100 0.4800 0.0000 C 0 0 0 0 0 0 4.1400 0.0000 0.0000 C 0 0 0 0 0 0 4.1400 -0.9600 0.0000 C 0 0 0 0 0 0 3.3100 -1.4300 0.0000 C 0 0 0 0 0 0 2.4800 -0.9600 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 0.0000 -1.4300 0.0000 C 0 0 0 0 0 0 0.0000 -2.3900 0.0000 C 0 0 0 0 0 0 0.8300 -2.8700 0.0000 C 0 0 0 0 0 0 1.6600 -2.3900 0.0000 C 0 0 0 0 0 0 1.6600 -1.4300 0.0000 C 0 0 0 0 0 0 -2.4800 -0.9600 0.0000 C 0 0 0 0 0 0 -4.1400 0.0000 0.0000 O 0 0 0 0 0 0 -4.1400 1.9100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 28 1 0 2 3 1 0 2 27 2 0 3 4 1 0 3 26 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 13 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 20 1 0 12 13 2 0 12 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (5313) L148504 > (5313) C21H17N5O2 > (5313) 371.398468017578 > (5313) > (5313) 67 > (5313) A > (5313) 6 > (5313) MyriaScreenII > (5313) http://myriascreen.com/ > (5313) n1(c(n(c2c(c1=O)n1c(n2)n(c(c1)c1ccccc1)c1ccccc1)C)=O)C > (5313) 1,3-dimethyl-7,8-diphenyl-1,3,5-trihydro-4-imidazolino[1,2-h]purine-2,4-dione > (5313) 7 > (5313) 4 > (5313) 0 > (5313) -5.32643747329712 > (5313) 5.00496339797974 > (5313) 2 > (5313) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.6200 0.7000 0.0000 O 0 0 0 0 0 0 -2.4300 1.1700 0.0000 C 0 0 0 0 0 0 -2.4300 2.1000 0.0000 C 0 0 0 0 0 0 -0.8100 2.1000 0.0000 C 0 0 0 0 0 0 -0.8100 1.1700 0.0000 C 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0.0000 -0.2300 0.0000 N 0 0 0 0 0 0 0.8100 -0.7000 0.0000 N 0 0 0 0 0 0 1.6200 -0.2300 0.0000 C 0 0 0 0 0 0 1.6200 0.7000 0.0000 C 0 0 0 0 0 0 2.4300 -0.7000 0.0000 C 0 0 0 0 0 0 2.4300 -1.6400 0.0000 C 0 0 0 0 0 0 3.2400 -2.1000 0.0000 N 0 0 0 0 0 0 4.0500 -1.6400 0.0000 C 0 0 0 0 0 0 4.0500 -0.7000 0.0000 C 0 0 0 0 0 0 3.2400 -0.2300 0.0000 C 0 0 0 0 0 0 -3.2400 0.7000 0.0000 N 0 0 0 0 0 0 -4.0500 1.1700 0.0000 O 0 0 0 0 0 0 -3.2400 -0.2300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 17 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 2 0 17 19 1 0 M CHG 2 17 1 19 -1 M END > (5314) L148598 > (5314) C12H8N4O3 > (5314) 256.220672607422 > (5314) > (5314) 67 > (5314) B > (5314) 6 > (5314) MyriaScreenII > (5314) http://myriascreen.com/ > (5314) o1c(ccc1c1n[nH]c(c1)c1cnccc1)[N+](=O)[O-] > (5314) 2-nitro-5-(5-(3-pyridyl)pyrazol-3-yl)furan > (5314) 7 > (5314) 4 > (5314) 2 > (5314) -3.44755434989929 > (5314) 1.85268998146057 > (5314) 3 > (5314) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.2200 0.4700 0.0000 N 0 0 0 0 0 0 0.4100 0.9400 0.0000 C 0 0 0 0 0 0 0.4100 1.8900 0.0000 C 0 0 0 0 0 0 2.0400 1.8900 0.0000 C 0 0 0 0 0 0 2.0300 0.9400 0.0000 N 0 0 0 0 0 0 2.8600 2.3600 0.0000 C 0 0 0 0 0 0 -0.4100 2.3600 0.0000 S 0 0 0 0 0 0 -0.4100 3.3000 0.0000 C 0 0 0 0 0 0 0.4100 3.7700 0.0000 C 0 0 0 0 0 0 0.4100 4.7100 0.0000 C 0 0 0 0 0 0 -0.4100 5.1800 0.0000 C 0 0 0 0 0 0 -1.2200 4.7100 0.0000 C 0 0 0 0 0 0 -1.2200 3.7700 0.0000 C 0 0 0 0 0 0 -0.4100 6.1300 0.0000 Br 0 0 0 0 0 0 -0.4100 0.4700 0.0000 C 0 0 0 0 0 0 1.2300 -0.4700 0.0000 C 0 0 0 0 0 0 0.4100 -0.9500 0.0000 C 0 0 0 0 0 0 -0.4100 -0.4800 0.0000 O 0 0 0 0 0 0 -1.2200 -0.9500 0.0000 C 0 0 0 0 0 0 -1.2200 -1.8900 0.0000 C 0 0 0 0 0 0 0.4100 -1.8900 0.0000 C 0 0 0 0 0 0 2.0400 -0.9400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 2 0 2 15 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 1 0 16 22 2 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (5315) L148725 > (5315) C16H13BrN2O2S > (5315) 377.261505126953 > (5315) > (5315) 67 > (5315) C > (5315) 6 > (5315) MyriaScreenII > (5315) http://myriascreen.com/ > (5315) n1(c(c(c(n1)C)Sc1ccc(cc1)Br)C)C(c1occc1)=O > (5315) 4-(4-bromophenylthio)-3,5-dimethylpyrazolyl 2-furyl ketone > (5315) 4 > (5315) 4 > (5315) 2 > (5315) -4.86456966400146 > (5315) 4.68095111846924 > (5315) 2 > (5315) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.9200 0.1100 0.0000 N 0 0 0 0 0 0 -2.7600 0.5900 0.0000 C 0 0 0 0 0 0 -2.7600 1.5600 0.0000 N 0 0 0 0 0 0 -1.0800 1.5600 0.0000 N 0 0 0 0 0 0 -1.0900 0.5900 0.0000 C 0 0 0 0 0 0 -0.2500 0.1000 0.0000 C 0 0 0 0 0 0 0.5900 0.5900 0.0000 C 0 0 0 0 0 0 1.4300 0.1000 0.0000 C 0 0 0 0 0 0 1.4300 -0.8700 0.0000 C 0 0 0 0 0 0 2.2700 -1.3500 0.0000 C 0 0 0 0 0 0 3.1100 -0.8700 0.0000 C 0 0 0 0 0 0 3.1100 0.1000 0.0000 C 0 0 0 0 0 0 2.2700 0.5800 0.0000 C 0 0 0 0 0 0 3.9500 -1.3500 0.0000 Br 0 0 0 0 0 0 -0.2500 -0.8700 0.0000 C 0 0 0 0 0 0 -1.1000 -1.3500 0.0000 N 0 0 0 0 0 0 -3.6600 0.2300 0.0000 C 0 0 0 0 0 0 -3.9500 -0.7000 0.0000 C 0 0 0 0 0 0 -3.4000 -1.4900 0.0000 C 0 0 0 0 0 0 -2.4300 -1.5600 0.0000 C 0 0 0 0 0 0 -1.7700 -0.8500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 2 17 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 15 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 3 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (5316) L150487 > (5316) C16H15BrN4 > (5316) 343.22607421875 > (5316) > (5316) 67 > (5316) D > (5316) 6 > (5316) MyriaScreenII > (5316) http://myriascreen.com/ > (5316) n12c(nnc1/C(=C\c1ccc(cc1)Br)C#N)CCCCC2 > (5316) (2E)-2-(5H,6H,7H,8H,9H-1,2,4-triazolo[4,5-a]azaperhydroepin-3-yl)-3-(4-bromoph enyl)prop-2-enenitrile > (5316) 4 > (5316) 4 > (5316) 1 > (5316) -4.76029491424561 > (5316) 4.56067323684692 > (5316) 0 > (5316) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 3.0300 1.5000 0.0000 N 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 N 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 3.0000 0.0000 O 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 N 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 2.1700 -3.0000 0.0000 C 0 0 0 0 0 0 3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 3.9000 -3.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 N 0 0 0 0 0 0 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 -2.1600 1.5000 0.0000 N 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 4.7600 0.5000 0.0000 C 0 0 0 0 0 0 4.7600 1.5000 0.0000 C 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 26 1 0 2 3 2 0 2 23 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 21 1 0 10 11 1 0 10 20 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 1 0 18 19 1 0 21 22 3 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (5317) L151785 > (5317) C20H23N5O > (5317) 349.435729980469 > (5317) > (5317) 67 > (5317) E > (5317) 6 > (5317) MyriaScreenII > (5317) http://myriascreen.com/ > (5317) n12c(nc3c(c1=O)cc(c(n3CC(CC)CCCC)=N)C#N)cccc2 > (5317) 1-(2-ethylhexyl)-2-imino-5-oxo-1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyrimi dine-3-carbonitrile > (5317) 6 > (5317) 4 > (5317) 6 > (5317) -4.56008148193359 > (5317) 3.034916639328 > (5317) 1 > (5317) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.7300 1.5000 0.0000 N 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 3.0000 0.0000 O 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 N 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 2.6000 -3.0000 0.0000 O 0 0 0 0 0 0 3.4600 -2.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 N 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 3.4600 1.5000 0.0000 N 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 2 0 2 20 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 3 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (5318) L151998 > (5318) C16H15N5O2 > (5318) 309.327606201172 > (5318) > (5318) 67 > (5318) F > (5318) 6 > (5318) MyriaScreenII > (5318) http://myriascreen.com/ > (5318) n12c(nc3c(c1=O)cc(c(n3CCCOC)=N)C#N)cccc2 > (5318) 2-imino-1-(3-methoxypropyl)-5-oxo-1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyr imidine-3-carbonitrile > (5318) 7 > (5318) 4 > (5318) 4 > (5318) -3.31607913970947 > (5318) -0.192775294184685 > (5318) 2 > (5318) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.7500 0.0000 N 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 N 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 2.2500 0.0000 O 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7500 0.0000 N 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -2.2500 0.0000 C 0 0 0 0 0 0 0.0000 -2.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.7500 0.0000 N 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.7500 0.0000 N 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 2 0 11 12 1 0 12 13 1 0 12 14 1 0 16 17 3 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (5319) L152005 > (5319) C15H13N5O > (5319) 279.301330566406 > (5319) > (5319) 67 > (5319) G > (5319) 6 > (5319) MyriaScreenII > (5319) http://myriascreen.com/ > (5319) n12c(nc3c(c1=O)cc(c(n3C(C)C)=N)C#N)cccc2 > (5319) 2-imino-1-(methylethyl)-5-oxo-1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyrimid ine-3-carbonitrile > (5319) 6 > (5319) 4 > (5319) 1 > (5319) -3.40464544296265 > (5319) 0.549101293087006 > (5319) 1 > (5319) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.4200 -1.7000 0.0000 O 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 N 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -1.2100 0.0000 C 0 0 0 0 0 0 1.2500 -1.7000 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 O 0 0 0 0 0 0 2.1000 -0.2400 0.0000 N 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 2.9400 -1.7000 0.0000 C 0 0 0 0 0 0 3.7800 -1.2100 0.0000 O 0 0 0 0 0 0 3.7800 -0.2400 0.0000 C 0 0 0 0 0 0 2.9400 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7800 0.2400 0.0000 C 0 0 0 0 0 0 -3.7800 1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 1.7000 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 1.7000 0.0000 F 0 0 0 0 0 0 -2.9400 -1.2100 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 15 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 22 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (5320) L152064 > (5320) C15H14ClFN2O3 > (5320) 324.738952636719 > (5320) > (5320) 67 > (5320) H > (5320) 6 > (5320) MyriaScreenII > (5320) http://myriascreen.com/ > (5320) o1nc(c(c1C)C(=O)N1CCOCC1)c1c(cccc1F)Cl > (5320) 3-(2-chloro-6-fluorophenyl)-5-methylisoxazol-4-yl morpholin-4-yl ketone > (5320) 5 > (5320) 4 > (5320) 2 > (5320) -3.99041223526001 > (5320) 2.14345550537109 > (5320) 3 > (5320) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.5400 0.0000 C 0 0 0 0 0 0 -0.0500 -0.0600 0.0000 C 0 0 0 0 0 0 -0.0500 0.9200 0.0000 O 0 0 0 0 0 0 0.8300 -0.5400 0.0000 N 0 0 0 0 0 0 1.7100 -0.0600 0.0000 C 0 0 0 0 0 0 1.7100 0.9500 0.0000 C 0 0 0 0 0 0 2.6100 1.4800 0.0000 C 0 0 0 0 0 0 2.6100 2.4700 0.0000 C 0 0 0 0 0 0 1.7100 2.9900 0.0000 C 0 0 0 0 0 0 0.8300 2.4700 0.0000 C 0 0 0 0 0 0 0.8300 1.4800 0.0000 C 0 0 0 0 0 0 -1.7500 -0.0600 0.0000 C 0 0 0 0 0 0 -2.6100 -0.5400 0.0000 C 0 0 0 0 0 0 -2.6100 -1.5200 0.0000 C 0 0 0 0 0 0 -1.7500 -1.9800 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5200 0.0000 C 0 0 0 0 0 0 -1.7500 -2.9900 0.0000 Cl 0 0 0 0 0 0 -1.7500 0.9500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 16 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 12 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > (5321) ST008669 > (5321) C14H11Cl2NO > (5321) 280.152893066406 > (5321) > (5321) 67 > (5321) A > (5321) 7 > (5321) MyriaScreenII > (5321) http://myriascreen.com/ > (5321) c1(C(NCc2ccccc2)=O)c(ccc(c1)Cl)Cl > (5321) (2,5-dichlorophenyl)-N-benzylcarboxamide > (5321) 2 > (5321) 4 > (5321) 2 > (5321) -4.45381307601929 > (5321) 4.43557786941528 > (5321) 1 > (5321) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 0.5100 0.0000 0.0000 C 0 0 0 0 0 0 -0.4900 0.0000 0.0000 C 0 0 0 0 0 0 -0.9900 -0.8600 0.0000 C 0 0 0 0 0 0 -1.9900 -0.8600 0.0000 C 0 0 0 0 0 0 -2.5000 0.0000 0.0000 C 0 0 0 0 0 0 -1.9900 0.8600 0.0000 C 0 0 0 0 0 0 -0.9900 0.8600 0.0000 C 0 0 0 0 0 0 -0.4800 1.7300 0.0000 Cl 0 0 0 0 0 0 -0.4900 -1.7300 0.0000 Cl 0 0 0 0 0 0 1.0200 0.8600 0.0000 O 0 0 0 0 0 0 1.0200 -0.8600 0.0000 N 0 0 0 0 0 0 2.0200 -0.8600 0.0000 C 0 0 0 0 0 0 2.5000 0.0000 0.0000 C 0 0 0 0 0 0 2.5000 -1.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 11 12 1 0 12 13 1 0 12 14 1 0 M END > (5322) ST008700 > (5322) C10H11Cl2NO > (5322) 232.10888671875 > (5322) > (5322) 67 > (5322) B > (5322) 7 > (5322) MyriaScreenII > (5322) http://myriascreen.com/ > (5322) C(c1c(Cl)cccc1Cl)(NC(C)C)=O > (5322) (2,6-dichlorophenyl)-N-(methylethyl)carboxamide > (5322) 2 > (5322) 4 > (5322) 1 > (5322) -3.90113973617554 > (5322) 3.51479506492615 > (5322) 1 > (5322) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.1000 -0.0200 0.0000 C 0 0 0 0 0 0 -0.1000 -0.0200 0.0000 C 0 0 0 0 0 0 0.4200 0.8500 0.0000 O 0 0 0 0 0 0 0.4200 -0.8800 0.0000 N 0 0 0 0 0 0 1.4200 -0.8800 0.0000 C 0 0 0 0 0 0 1.9000 -0.0200 0.0000 C 0 0 0 0 0 0 2.9100 0.1200 0.0000 C 0 0 0 0 0 0 3.1100 1.0900 0.0000 C 0 0 0 0 0 0 2.2400 1.5800 0.0000 C 0 0 0 0 0 0 1.5000 0.9100 0.0000 O 0 0 0 0 0 0 -1.5800 0.8500 0.0000 C 0 0 0 0 0 0 -2.5800 0.8500 0.0000 C 0 0 0 0 0 0 -3.1100 -0.0200 0.0000 C 0 0 0 0 0 0 -2.5800 -0.8800 0.0000 C 0 0 0 0 0 0 -1.5800 -0.8800 0.0000 C 0 0 0 0 0 0 -1.1000 -1.7200 0.0000 Cl 0 0 0 0 0 0 -1.1000 1.7200 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 15 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (5323) ST008702 > (5323) C12H9Cl2NO2 > (5323) 270.114410400391 > (5323) > (5323) 67 > (5323) C > (5323) 7 > (5323) MyriaScreenII > (5323) http://myriascreen.com/ > (5323) c1(C(NCc2occc2)=O)c(Cl)cccc1Cl > (5323) (2,6-dichlorophenyl)-N-(2-furylmethyl)carboxamide > (5323) 3 > (5323) 4 > (5323) 2 > (5323) -4.11937618255615 > (5323) 3.72406888008118 > (5323) 2 > (5323) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.4200 1.0100 0.0000 C 0 0 0 0 0 0 -0.4100 0.5100 0.0000 C 0 0 0 0 0 0 -1.2700 1.0100 0.0000 C 0 0 0 0 0 0 -2.1400 0.5100 0.0000 C 0 0 0 0 0 0 -2.1400 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 -0.9800 0.0000 C 0 0 0 0 0 0 -0.4100 -0.4900 0.0000 C 0 0 0 0 0 0 -3.0100 -1.0200 0.0000 N 0 0 0 0 0 0 -3.0000 -2.0300 0.0000 C 0 0 0 0 0 0 -2.1400 -2.5100 0.0000 C 0 0 0 0 0 0 -3.8800 -0.5000 0.0000 C 0 0 0 0 0 0 -4.7500 -1.0200 0.0000 C 0 0 0 0 0 0 0.4200 2.0200 0.0000 O 0 0 0 0 0 0 1.2800 0.5100 0.0000 N 0 0 0 0 0 0 2.1500 1.0100 0.0000 C 0 0 0 0 0 0 3.0200 0.5100 0.0000 C 0 0 0 0 0 0 3.8900 1.0100 0.0000 C 0 0 0 0 0 0 3.8900 2.0200 0.0000 C 0 0 0 0 0 0 3.0200 2.5100 0.0000 C 0 0 0 0 0 0 2.1500 1.9800 0.0000 C 0 0 0 0 0 0 4.7500 2.5100 0.0000 F 0 0 0 0 0 0 4.7500 0.5100 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (5324) ST008738 > (5324) C17H18ClFN2O > (5324) 320.793914794922 > (5324) > (5324) 67 > (5324) D > (5324) 7 > (5324) MyriaScreenII > (5324) http://myriascreen.com/ > (5324) C(Nc1cc(Cl)c(cc1)F)(c1ccc(cc1)N(CC)CC)=O > (5324) [4-(diethylamino)phenyl]-N-(3-chloro-4-fluorophenyl)carboxamide > (5324) 3 > (5324) 4 > (5324) 2 > (5324) -4.85292768478394 > (5324) 5.03394651412964 > (5324) 1 > (5324) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -5.5600 -3.3500 0.0000 C 0 0 0 0 0 0 -5.6100 -2.3300 0.0000 O 0 0 0 0 0 0 -4.7300 -1.8200 0.0000 C 0 0 0 0 0 0 -4.7700 -0.8500 0.0000 C 0 0 0 0 0 0 -3.9100 -0.3200 0.0000 C 0 0 0 0 0 0 -3.0400 -0.8000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2800 0.0000 C 0 0 0 0 0 0 -1.3100 -0.7400 0.0000 C 0 0 0 0 0 0 -1.2800 -1.7500 0.0000 O 0 0 0 0 0 0 -0.4600 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4600 0.7700 0.0000 C 0 0 0 0 0 0 0.4100 1.2600 0.0000 C 0 0 0 0 0 0 1.2700 0.7700 0.0000 N 0 0 0 0 0 0 2.1300 1.2600 0.0000 C 0 0 0 0 0 0 2.9900 0.7400 0.0000 C 0 0 0 0 0 0 3.8700 1.2200 0.0000 C 0 0 0 0 0 0 3.8800 2.2300 0.0000 C 0 0 0 0 0 0 3.0300 2.7500 0.0000 C 0 0 0 0 0 0 2.1600 2.2500 0.0000 C 0 0 0 0 0 0 4.7700 2.7200 0.0000 N 0 0 0 0 0 0 4.8100 3.7200 0.0000 O 0 0 0 0 0 0 5.6400 2.1900 0.0000 O 0 0 0 0 0 0 1.2700 -0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -0.7400 0.0000 C 0 0 0 0 0 0 -3.0100 -1.8000 0.0000 C 0 0 0 0 0 0 -3.8500 -2.2900 0.0000 C 0 0 0 0 0 0 -3.8200 -3.3000 0.0000 O 0 0 0 0 0 0 -2.9400 -3.7700 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 26 2 0 4 5 2 0 5 6 1 0 6 7 1 0 6 25 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 24 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 23 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 2 0 20 22 1 0 23 24 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M CHG 2 20 1 22 -1 M END > (5325) ST008748 > (5325) C20H23N3O5 > (5325) 385.419830322266 > (5325) > (5325) 67 > (5325) E > (5325) 7 > (5325) MyriaScreenII > (5325) http://myriascreen.com/ > (5325) COc1ccc(cc1OC)CC(N1CCN(c2ccc([N+]([O-])=O)cc2)CC1)=O > (5325) 2-(3,4-dimethoxyphenyl)-1-[4-(4-nitrophenyl)piperazinyl]ethan-1-one > (5325) 8 > (5325) 4 > (5325) 4 > (5325) -4.67406511306763 > (5325) 3.11201739311218 > (5325) 5 > (5325) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -3.8700 -0.1300 0.0000 C 0 0 0 0 0 0 -2.9800 0.3700 0.0000 N 0 0 0 0 0 0 -2.9800 1.3600 0.0000 C 0 0 0 0 0 0 -2.1300 -0.1300 0.0000 C 0 0 0 0 0 0 -1.2300 0.3700 0.0000 C 0 0 0 0 0 0 -0.3500 -0.1300 0.0000 C 0 0 0 0 0 0 0.5700 0.3700 0.0000 C 0 0 0 0 0 0 0.5700 1.3600 0.0000 O 0 0 0 0 0 0 1.3900 -0.1300 0.0000 N 0 0 0 0 0 0 2.2700 0.3700 0.0000 C 0 0 0 0 0 0 2.3600 1.3300 0.0000 S 0 0 0 0 0 0 3.3500 1.5700 0.0000 C 0 0 0 0 0 0 3.8700 0.6700 0.0000 C 0 0 0 0 0 0 3.1900 -0.0600 0.0000 N 0 0 0 0 0 0 -0.3500 -1.0700 0.0000 C 0 0 0 0 0 0 -1.2300 -1.5700 0.0000 C 0 0 0 0 0 0 -2.1300 -1.0700 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 17 2 0 5 6 2 0 6 7 1 0 6 15 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 16 17 1 0 M END > (5326) ST008778 > (5326) C12H13N3OS > (5326) 247.320846557617 > (5326) > (5326) 67 > (5326) F > (5326) 7 > (5326) MyriaScreenII > (5326) http://myriascreen.com/ > (5326) CN(c1cc(C(Nc2nccs2)=O)ccc1)C > (5326) [3-(dimethylamino)phenyl]-N-(1,3-thiazol-2-yl)carboxamide > (5326) 4 > (5326) 4 > (5326) 1 > (5326) -3.73954081535339 > (5326) 2.23679137229919 > (5326) 1 > (5326) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 1.2800 1.7100 0.0000 C 0 0 0 0 0 0 2.1400 1.2400 0.0000 C 0 0 0 0 0 0 3.0500 1.7100 0.0000 C 0 0 0 0 0 0 3.0000 2.7100 0.0000 C 0 0 0 0 0 0 2.1400 3.2300 0.0000 C 0 0 0 0 0 0 1.2800 2.7100 0.0000 C 0 0 0 0 0 0 0.4400 3.2400 0.0000 Cl 0 0 0 0 0 0 2.1400 0.2500 0.0000 N 0 0 0 0 0 0 1.2800 -0.2900 0.0000 C 0 0 0 0 0 0 0.4100 0.2500 0.0000 C 0 0 0 0 0 0 -0.4500 -0.2900 0.0000 C 0 0 0 0 0 0 -0.4500 -1.2700 0.0000 C 0 0 0 0 0 0 -1.3100 -1.7400 0.0000 C 0 0 0 0 0 0 -1.3100 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4500 -3.2400 0.0000 C 0 0 0 0 0 0 0.4100 -2.7500 0.0000 C 0 0 0 0 0 0 0.4100 -1.7400 0.0000 C 0 0 0 0 0 0 -1.3100 0.2500 0.0000 C 0 0 0 0 0 0 -1.3100 1.2400 0.0000 C 0 0 0 0 0 0 -2.1800 1.7500 0.0000 C 0 0 0 0 0 0 -3.0500 1.2400 0.0000 C 0 0 0 0 0 0 -3.0500 0.2500 0.0000 C 0 0 0 0 0 0 -2.1800 -0.2900 0.0000 C 0 0 0 0 0 0 1.2800 -1.2700 0.0000 O 0 0 0 0 0 0 0.4100 1.2400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 25 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 24 2 0 10 11 1 0 11 12 1 0 11 18 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (5327) ST008799 > (5327) C21H17Cl2NO > (5327) 370.277526855469 > (5327) > (5327) 67 > (5327) G > (5327) 7 > (5327) MyriaScreenII > (5327) http://myriascreen.com/ > (5327) c1(c(NC(CC(c2ccccc2)c2ccccc2)=O)cccc1Cl)Cl > (5327) N-(2,3-dichlorophenyl)-3,3-diphenylpropanamide > (5327) 2 > (5327) 3 > (5327) 2 > (5327) -5.68220615386963 > (5327) 6.97268056869507 > (5327) 1 > (5327) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.2800 -0.7200 0.0000 C 0 0 0 0 0 0 0.4300 -0.2200 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7200 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2000 0.0000 C 0 0 0 0 0 0 -1.3000 0.8000 0.0000 C 0 0 0 0 0 0 -2.1700 1.3000 0.0000 C 0 0 0 0 0 0 -3.0400 0.8000 0.0000 C 0 0 0 0 0 0 -3.0400 -0.2000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7200 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7300 0.0000 C 0 0 0 0 0 0 -1.3000 -2.1900 0.0000 C 0 0 0 0 0 0 -1.3000 -3.1800 0.0000 C 0 0 0 0 0 0 -0.4300 -3.7200 0.0000 C 0 0 0 0 0 0 0.4300 -3.1800 0.0000 C 0 0 0 0 0 0 0.4300 -2.1900 0.0000 C 0 0 0 0 0 0 1.2800 -1.7300 0.0000 O 0 0 0 0 0 0 2.1500 -0.2200 0.0000 N 0 0 0 0 0 0 2.1500 0.8000 0.0000 C 0 0 0 0 0 0 3.0400 1.2600 0.0000 C 0 0 0 0 0 0 3.0200 2.2600 0.0000 C 0 0 0 0 0 0 2.1500 2.7900 0.0000 C 0 0 0 0 0 0 1.2800 2.2600 0.0000 C 0 0 0 0 0 0 1.2800 1.2600 0.0000 C 0 0 0 0 0 0 2.1500 3.7200 0.0000 I 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 17 1 0 2 3 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (5328) ST008805 > (5328) C21H18INO > (5328) 427.284515380859 > (5328) > (5328) 67 > (5328) H > (5328) 7 > (5328) MyriaScreenII > (5328) http://myriascreen.com/ > (5328) C(CC(c1ccccc1)c1ccccc1)(Nc1ccc(cc1)I)=O > (5328) N-(4-iodophenyl)-3,3-diphenylpropanamide > (5328) 2 > (5328) 3 > (5328) 2 > (5328) -5.80944204330444 > (5328) 7.22110319137573 > (5328) 1 > (5328) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 2.2900 -2.7300 0.0000 C 0 0 0 0 0 0 3.2800 -2.4800 0.0000 C 0 0 0 0 0 0 3.5600 -1.5100 0.0000 C 0 0 0 0 0 0 2.8500 -0.7900 0.0000 C 0 0 0 0 0 0 1.8700 -1.0400 0.0000 C 0 0 0 0 0 0 1.6000 -2.0100 0.0000 C 0 0 0 0 0 0 0.6200 -2.2700 0.0000 Cl 0 0 0 0 0 0 1.1800 -0.3200 0.0000 N 0 0 0 0 0 0 1.4400 0.6500 0.0000 C 0 0 0 0 0 0 0.7300 1.3500 0.0000 C 0 0 0 0 0 0 -0.2500 1.0700 0.0000 N 0 0 0 0 0 0 -0.9700 1.7600 0.0000 C 0 0 0 0 0 0 -1.9200 1.4800 0.0000 C 0 0 0 0 0 0 -2.6400 2.1700 0.0000 C 0 0 0 0 0 0 -3.5100 1.7000 0.0000 C 0 0 0 0 0 0 -3.3500 0.7300 0.0000 C 0 0 0 0 0 0 -4.0700 0.0400 0.0000 C 0 0 0 0 0 0 -2.3600 0.5900 0.0000 O 0 0 0 0 0 0 -0.7100 2.7300 0.0000 O 0 0 0 0 0 0 -0.4900 0.1200 0.0000 C 0 0 0 0 0 0 0.2100 -0.5800 0.0000 C 0 0 0 0 0 0 3.1100 0.1700 0.0000 N 0 0 0 0 0 0 2.4600 0.9100 0.0000 O 0 0 0 0 0 0 4.0700 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 22 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 8 21 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 20 1 0 12 13 1 0 12 19 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 20 21 1 0 22 23 2 0 22 24 1 0 M CHG 2 22 1 24 -1 M END > (5329) ST009131 > (5329) C16H16ClN3O4 > (5329) 349.773559570313 > (5329) > (5329) 67 > (5329) A > (5329) 8 > (5329) MyriaScreenII > (5329) http://myriascreen.com/ > (5329) c1ccc([N+]([O-])=O)c(N2CCN(C(c3oc(C)cc3)=O)CC2)c1Cl > (5329) 4-(2-chloro-6-nitrophenyl)piperazinyl 5-methyl(2-furyl) ketone > (5329) 7 > (5329) 4 > (5329) 1 > (5329) -4.45029211044312 > (5329) 3.27069282531738 > (5329) 4 > (5329) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.4100 -2.4800 0.0000 C 0 0 0 0 0 0 -0.4100 -1.5000 0.0000 C 0 0 0 0 0 0 -1.2700 -0.9900 0.0000 C 0 0 0 0 0 0 -2.1400 -1.5000 0.0000 C 0 0 0 0 0 0 -2.1400 -2.4800 0.0000 C 0 0 0 0 0 0 -1.2700 -3.0000 0.0000 C 0 0 0 0 0 0 -3.0200 -3.0000 0.0000 C 0 0 0 0 0 0 0.4400 -0.9900 0.0000 O 0 0 0 0 0 0 0.4400 0.0200 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 1.2900 1.5000 0.0000 N 0 0 0 0 0 0 2.1600 1.9900 0.0000 C 0 0 0 0 0 0 3.0200 1.5000 0.0000 C 0 0 0 0 0 0 2.1400 3.0000 0.0000 O 0 0 0 0 0 0 0.4400 -3.0000 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 8 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 M END > (5330) ST009141 > (5330) C11H14BrNO2 > (5330) 272.141693115234 > (5330) > (5330) 67 > (5330) B > (5330) 8 > (5330) MyriaScreenII > (5330) http://myriascreen.com/ > (5330) c1(c(ccc(c1)C)OCCNC(=O)C)Br > (5330) N-[2-(2-bromo-4-methylphenoxy)ethyl]acetamide > (5330) 3 > (5330) 4 > (5330) 4 > (5330) -3.80304861068726 > (5330) 2.92910861968994 > (5330) 2 > (5330) 1 $$$$ 12131116032D http://www.chemnavigator.com 36 39 0 0 0 0 0 0 0 0999 V2000 -2.5400 1.2200 0.0000 C 0 0 0 0 0 0 -1.5800 1.5000 0.0000 C 0 0 0 0 0 0 -0.8500 0.8300 0.0000 C 0 0 0 0 0 0 0.0800 1.1100 0.0000 C 0 0 0 0 0 0 0.7700 0.3800 0.0000 C 0 0 0 0 0 0 1.7300 0.6400 0.0000 C 0 0 0 0 0 0 1.9600 1.6200 0.0000 O 0 0 0 0 0 0 2.4400 -0.0600 0.0000 N 0 0 0 0 0 0 3.3900 0.2000 0.0000 C 0 0 0 0 0 0 3.6300 1.1400 0.0000 C 0 0 0 0 0 0 4.6300 1.4400 0.0000 C 0 0 0 0 0 0 5.3300 0.6900 0.0000 C 0 0 0 0 0 0 5.0500 -0.2600 0.0000 C 0 0 0 0 0 0 4.0900 -0.5100 0.0000 C 0 0 0 0 0 0 6.3200 0.9200 0.0000 N 0 0 0 0 0 0 7.0000 0.2000 0.0000 C 0 0 0 0 0 0 7.9900 0.3800 0.0000 C 0 0 0 0 0 0 8.6700 -0.3900 0.0000 C 0 0 0 0 0 0 8.3500 -1.3000 0.0000 C 0 0 0 0 0 0 7.4000 -1.4800 0.0000 C 0 0 0 0 0 0 6.7200 -0.7500 0.0000 C 0 0 0 0 0 0 -2.7800 0.2600 0.0000 O 0 0 0 0 0 0 -3.2900 1.9100 0.0000 N 0 0 0 0 0 0 -4.2800 1.6100 0.0000 C 0 0 0 0 0 0 -5.0700 2.2500 0.0000 C 0 0 0 0 0 0 -6.0200 1.9100 0.0000 C 0 0 0 0 0 0 -6.1900 0.9800 0.0000 C 0 0 0 0 0 0 -5.4600 0.3100 0.0000 C 0 0 0 0 0 0 -4.5000 0.6400 0.0000 C 0 0 0 0 0 0 -7.2100 0.6800 0.0000 N 0 0 0 0 0 0 -7.4700 -0.3100 0.0000 C 0 0 0 0 0 0 -8.4100 -0.5700 0.0000 C 0 0 0 0 0 0 -8.6700 -1.5300 0.0000 C 0 0 0 0 0 0 -7.9700 -2.2500 0.0000 C 0 0 0 0 0 0 -6.9900 -1.9600 0.0000 C 0 0 0 0 0 0 -6.7700 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 22 2 0 1 23 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 23 24 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 27 30 1 0 28 29 2 0 30 31 1 0 31 32 2 0 31 36 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 M END > (5331) ST009144 > (5331) C30H30N4O2 > (5331) 478.593963623047 > (5331) > (5331) 67 > (5331) C > (5331) 8 > (5331) MyriaScreenII > (5331) http://myriascreen.com/ > (5331) C(Nc1ccc(Nc2ccccc2)cc1)(=O)CCCCC(Nc1ccc(Nc2ccccc2)cc1)=O > (5331) N-[4-(phenylamino)phenyl]-N'-[4-(phenylamino)phenyl]hexane-1,6-diamide > (5331) 6 > (5331) 3 > (5331) 5 > (5331) -6.21011257171631 > (5331) 6.90856313705444 > (5331) 2 > (5331) 4 $$$$ 12131116032D http://www.chemnavigator.com 35 40 0 0 0 0 0 0 0 0999 V2000 6.5300 1.8400 0.0000 C 0 0 0 0 0 0 5.6700 2.3400 0.0000 C 0 0 0 0 0 0 4.7900 1.8600 0.0000 C 0 0 0 0 0 0 4.7800 0.8700 0.0000 C 0 0 0 0 0 0 3.9100 0.3900 0.0000 C 0 0 0 0 0 0 3.2800 -0.3500 0.0000 O 0 0 0 0 0 0 3.6100 -1.2600 0.0000 C 0 0 0 0 0 0 2.9900 -2.0000 0.0000 C 0 0 0 0 0 0 2.0100 -1.8200 0.0000 C 0 0 0 0 0 0 1.3700 -2.5800 0.0000 C 0 0 0 0 0 0 1.6900 -0.8800 0.0000 C 0 0 0 0 0 0 3.3100 -2.9100 0.0000 N 0 0 0 0 0 0 4.1900 -3.1900 0.0000 C 0 0 0 0 0 0 4.2500 -4.1400 0.0000 C 0 0 0 0 0 0 3.3400 -4.4700 0.0000 C 0 0 0 0 0 0 2.7500 -3.7300 0.0000 C 0 0 0 0 0 0 1.7800 -3.7600 0.0000 O 0 0 0 0 0 0 4.1700 -4.9600 0.0000 C 0 0 0 0 0 0 4.3700 -5.8900 0.0000 C 0 0 0 0 0 0 5.3100 -6.1400 0.0000 C 0 0 0 0 0 0 6.0000 -5.4200 0.0000 C 0 0 0 0 0 0 5.7800 -4.5400 0.0000 C 0 0 0 0 0 0 4.8200 -4.2900 0.0000 C 0 0 0 0 0 0 4.5900 -3.3900 0.0000 C 0 0 0 0 0 0 5.2700 -2.6800 0.0000 C 0 0 0 0 0 0 6.2300 -2.9500 0.0000 C 0 0 0 0 0 0 6.4600 -3.8900 0.0000 C 0 0 0 0 0 0 5.5700 -7.0600 0.0000 C 0 0 0 0 0 0 4.8900 -7.7400 0.0000 C 0 0 0 0 0 0 3.9300 -7.4800 0.0000 C 0 0 0 0 0 0 3.7200 -6.5500 0.0000 C 0 0 0 0 0 0 4.6500 -2.8200 0.0000 O 0 0 0 0 0 0 4.5200 -1.4400 0.0000 O 0 0 0 0 0 0 5.6300 0.3400 0.0000 C 0 0 0 0 0 0 6.5100 0.8200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 35 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 34 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 33 2 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 1 0 12 13 1 0 12 16 1 0 13 14 1 0 13 32 2 0 14 15 1 0 14 21 1 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 18 23 1 0 19 20 2 0 19 31 1 0 20 21 1 0 20 28 1 0 21 22 1 0 22 23 1 0 22 27 2 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 28 29 2 0 29 30 1 0 30 31 2 0 34 35 1 0 M END > (5332) ST009224 > (5332) C30H27NO4 > (5332) 465.548706054688 > (5332) > (5332) 67 > (5332) D > (5332) 8 > (5332) MyriaScreenII > (5332) http://myriascreen.com/ > (5332) c1ccc(COC(C(N2C(C3C4c5ccccc5C(C3C2=O)c2ccccc42)=O)C(C)C)=O)cc1 > (5332) phenylmethyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.0<2,7>.0<9,14>.0<15,19>]non adeca-2(7),3,5,9,11,13-hexaen-17-yl)-3-methylbutanoate > (5332) 5 > (5332) 3 > (5332) 4 > (5332) -6.59067058563232 > (5332) 7.74791240692139 > (5332) 4 > (5332) 0 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 0.0100 -2.8700 0.0000 C 0 0 0 0 0 0 -0.8400 -2.3800 0.0000 C 0 0 0 0 0 0 -0.8400 -1.3600 0.0000 C 0 0 0 0 0 0 0.0100 -0.8700 0.0000 C 0 0 0 0 0 0 0.8900 -1.3600 0.0000 C 0 0 0 0 0 0 0.8900 -2.3800 0.0000 C 0 0 0 0 0 0 0.0100 0.1500 0.0000 N 0 0 0 0 0 0 -0.7800 0.7500 0.0000 C 0 0 0 0 0 0 -1.7400 0.4900 0.0000 C 0 0 0 0 0 0 -2.4500 1.1900 0.0000 C 0 0 0 0 0 0 -3.4200 0.9300 0.0000 C 0 0 0 0 0 0 -3.6600 -0.0400 0.0000 C 0 0 0 0 0 0 -4.6300 -0.3300 0.0000 C 0 0 0 0 0 0 -4.3400 -1.3000 0.0000 C 0 0 0 0 0 0 -5.5900 -0.6100 0.0000 C 0 0 0 0 0 0 -4.9200 0.6300 0.0000 C 0 0 0 0 0 0 -2.9500 -0.7400 0.0000 C 0 0 0 0 0 0 -1.9700 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4500 1.6800 0.0000 N 0 0 0 0 0 0 0.5600 1.6500 0.0000 N 0 0 0 0 0 0 0.8300 0.7000 0.0000 C 0 0 0 0 0 0 1.8100 0.3800 0.0000 S 0 0 0 0 0 0 2.0200 -0.6100 0.0000 C 0 0 0 0 0 0 2.9700 -0.8900 0.0000 C 0 0 0 0 0 0 3.1900 -1.8800 0.0000 O 0 0 0 0 0 0 3.7100 -0.2300 0.0000 N 0 0 0 0 0 0 3.5000 0.7300 0.0000 C 0 0 0 0 0 0 4.2200 1.4000 0.0000 C 0 0 0 0 0 0 4.0100 2.3800 0.0000 C 0 0 0 0 0 0 4.8800 2.8700 0.0000 C 0 0 0 0 0 0 5.6200 2.2000 0.0000 C 0 0 0 0 0 0 5.2200 1.3100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 21 1 0 8 9 1 0 8 19 2 0 9 10 2 0 9 18 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 17 1 0 13 14 1 0 13 15 1 0 13 16 1 0 17 18 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 32 1 0 29 30 1 0 30 31 1 0 31 32 1 0 M END > (5333) ST009296 > (5333) C25H30N4O2S > (5333) 450.604949951172 > (5333) > (5333) 67 > (5333) E > (5333) 8 > (5333) MyriaScreenII > (5333) http://myriascreen.com/ > (5333) c1ccc(n2c(nnc2SCC(NCC2OCCC2)=O)c2ccc(C(C)(C)C)cc2)cc1 > (5333) 2-{5-[4-(tert-butyl)phenyl]-4-phenyl(1,2,4-triazol-3-ylthio)}-N-(oxolan-2-ylme thyl)acetamide > (5333) 6 > (5333) 3 > (5333) 5 > (5333) -6.11453437805176 > (5333) 6.61536502838135 > (5333) 2 > (5333) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -3.3700 0.0200 0.0000 C 0 0 0 0 0 0 -4.2400 0.5100 0.0000 C 0 0 0 0 0 0 -4.2400 1.5100 0.0000 C 0 0 0 0 0 0 -5.1200 0.0400 0.0000 C 0 0 0 0 0 0 -5.1200 -0.9500 0.0000 C 0 0 0 0 0 0 -4.2500 -1.4800 0.0000 C 0 0 0 0 0 0 -3.3900 -0.9800 0.0000 C 0 0 0 0 0 0 -2.5100 -1.4800 0.0000 C 0 0 0 0 0 0 -2.5100 0.5100 0.0000 N 0 0 0 0 0 0 -1.6600 0.0200 0.0000 C 0 0 0 0 0 0 -0.7700 0.5100 0.0000 C 0 0 0 0 0 0 0.1100 0.0200 0.0000 S 0 0 0 0 0 0 0.9900 0.5100 0.0000 C 0 0 0 0 0 0 1.8700 -0.0200 0.0000 C 0 0 0 0 0 0 2.7300 0.4800 0.0000 C 0 0 0 0 0 0 3.5900 -0.0200 0.0000 C 0 0 0 0 0 0 3.5900 -1.0100 0.0000 C 0 0 0 0 0 0 2.7300 -1.5100 0.0000 C 0 0 0 0 0 0 1.8700 -1.0100 0.0000 C 0 0 0 0 0 0 4.5500 -1.3000 0.0000 O 0 0 0 0 0 0 5.1200 -0.4800 0.0000 C 0 0 0 0 0 0 4.5500 0.3100 0.0000 O 0 0 0 0 0 0 -1.6600 -0.9800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 9 1 0 2 3 1 0 2 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 23 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 22 1 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 21 22 1 0 M END > (5334) ST009345 > (5334) C18H19NO3S > (5334) 329.419799804688 > (5334) > (5334) 67 > (5334) F > (5334) 8 > (5334) MyriaScreenII > (5334) http://myriascreen.com/ > (5334) c1(NC(=O)CSCc2cc3OCOc3cc2)c(cccc1C)C > (5334) 2-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethylthio)-N-(2,6-dimethylphenyl)acetamide > (5334) 4 > (5334) 4 > (5334) 4 > (5334) -4.85974836349487 > (5334) 4.86731576919556 > (5334) 3 > (5334) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 8.4100 8.0000 0.0000 C 0 0 0 0 0 0 8.7100 7.1000 0.0000 C 0 0 0 0 0 0 9.6900 7.0400 0.0000 C 0 0 0 0 0 0 10.0100 7.9100 0.0000 C 0 0 0 0 0 0 9.2500 8.5600 0.0000 C 0 0 0 0 0 0 9.2400 8.9200 0.0000 O 0 0 0 0 0 0 10.9600 8.0700 0.0000 C 0 0 0 0 0 0 11.6400 7.3800 0.0000 C 0 0 0 0 0 0 11.2900 6.4500 0.0000 C 0 0 0 0 0 0 10.2800 6.2300 0.0000 C 0 0 0 0 0 0 8.4800 6.8100 0.0000 O 0 0 0 0 0 0 8.1100 8.9200 0.0000 C 0 0 0 0 0 0 8.7500 9.7100 0.0000 C 0 0 0 0 0 0 8.4200 10.6500 0.0000 C 0 0 0 0 0 0 7.4200 10.8300 0.0000 C 0 0 0 0 0 0 6.7500 10.0500 0.0000 C 0 0 0 0 0 0 7.1000 9.0700 0.0000 C 0 0 0 0 0 0 7.5000 7.4000 0.0000 N 0 0 0 0 0 0 7.5700 6.4200 0.0000 C 0 0 0 0 0 0 6.7300 5.8700 0.0000 C 0 0 0 0 0 0 6.7900 4.8700 0.0000 C 0 0 0 0 0 0 7.7000 4.4300 0.0000 C 0 0 0 0 0 0 8.5400 4.9800 0.0000 C 0 0 0 0 0 0 8.4700 5.9600 0.0000 C 0 0 0 0 0 0 5.8600 6.3300 0.0000 O 0 0 0 0 0 0 5.0300 5.8000 0.0000 C 0 0 0 0 0 0 4.0400 5.6000 0.0000 C 0 0 0 0 0 0 3.0500 5.7600 0.0000 C 0 0 0 0 0 0 2.1800 6.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 1 18 1 0 2 3 1 0 2 11 2 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 20 25 1 0 21 22 2 0 22 23 1 0 23 24 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > (5335) ST009348 > (5335) C25H23NO3 > (5335) 385.462554931641 > (5335) > (5335) 67 > (5335) G > (5335) 8 > (5335) MyriaScreenII > (5335) http://myriascreen.com/ > (5335) C1(C(c2ccccc2C1=O)=O)(Nc1c(OCCCC)cccc1)c1ccccc1 > (5335) 2-[(2-butoxyphenyl)amino]-2-phenyl-2-hydrocyclopenta[1,2-a]benzene-1,3-dione > (5335) 4 > (5335) 4 > (5335) 5 > (5335) -5.30247974395752 > (5335) 4.96861696243286 > (5335) 3 > (5335) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 34 0 0 0 0 0 0 0 0999 V2000 -2.4600 -0.2100 0.0000 C 0 0 0 0 0 0 -2.1300 -1.1300 0.0000 C 0 0 0 0 0 0 -1.1400 -1.1300 0.0000 N 0 0 0 0 0 0 -0.8700 -0.2100 0.0000 C 0 0 0 0 0 0 0.1400 0.0900 0.0000 N 0 0 0 0 0 0 0.8700 -0.5800 0.0000 C 0 0 0 0 0 0 1.8300 -0.2900 0.0000 C 0 0 0 0 0 0 2.5500 -1.0100 0.0000 C 0 0 0 0 0 0 3.5000 -0.7100 0.0000 C 0 0 0 0 0 0 4.2300 -1.3800 0.0000 O 0 0 0 0 0 0 5.1800 -1.0900 0.0000 C 0 0 0 0 0 0 5.4100 -0.1200 0.0000 C 0 0 0 0 0 0 6.3600 0.1700 0.0000 C 0 0 0 0 0 0 7.1200 -0.4500 0.0000 C 0 0 0 0 0 0 6.8700 -1.4700 0.0000 C 0 0 0 0 0 0 5.9200 -1.7600 0.0000 C 0 0 0 0 0 0 8.0600 -0.1100 0.0000 Cl 0 0 0 0 0 0 4.6800 0.5400 0.0000 Cl 0 0 0 0 0 0 0.6500 -1.5500 0.0000 O 0 0 0 0 0 0 -1.6800 0.3700 0.0000 S 0 0 0 0 0 0 -3.4700 -0.0400 0.0000 S 0 0 0 0 0 0 -4.4700 0.1700 0.0000 C 0 0 0 0 0 0 -5.1200 -0.5800 0.0000 C 0 0 0 0 0 0 -6.1000 -0.3800 0.0000 C 0 0 0 0 0 0 -6.4100 0.5900 0.0000 C 0 0 0 0 0 0 -5.7300 1.3400 0.0000 C 0 0 0 0 0 0 -4.7800 1.1300 0.0000 C 0 0 0 0 0 0 -7.4100 0.8000 0.0000 N 0 0 0 0 0 0 -8.0600 0.0500 0.0000 O 0 0 0 0 0 0 -7.7200 1.7600 0.0000 O 0 0 0 0 0 0 -3.6300 -1.0100 0.0000 O 0 0 0 0 0 0 -3.2700 0.9600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 20 1 0 1 21 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 20 1 0 5 6 1 0 6 7 1 0 6 19 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 12 18 1 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 21 22 1 0 21 31 2 0 21 32 2 0 22 23 1 0 22 27 2 0 23 24 2 0 24 25 1 0 25 26 2 0 25 28 1 0 26 27 1 0 28 29 2 0 28 30 1 0 M CHG 2 28 1 30 -1 M END > (5336) ST009360 > (5336) C19H15Cl2N3O6S2 > (5336) 516.382141113281 > (5336) > (5336) 67 > (5336) H > (5336) 8 > (5336) MyriaScreenII > (5336) http://myriascreen.com/ > (5336) c1(S(c2ccc([N+]([O-])=O)cc2)(=O)=O)sc(NC(=O)CCCOc2c(cc(cc2)Cl)Cl)nc1 > (5336) 4-(2,4-dichlorophenoxy)-N-{5-[(4-nitrophenyl)sulfonyl](1,3-thiazol-2-yl)}butan amide > (5336) 9 > (5336) 3 > (5336) 6 > (5336) -5.16443395614624 > (5336) 3.89277505874634 > (5336) 6 > (5336) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 0.8700 -0.2100 0.0000 C 0 0 0 0 0 0 0.0000 -0.7100 0.0000 C 0 0 0 0 0 0 0.0000 -1.7200 0.0000 C 0 0 0 0 0 0 0.8700 -2.2200 0.0000 C 0 0 0 0 0 0 1.7400 -1.7200 0.0000 C 0 0 0 0 0 0 1.7400 -0.7100 0.0000 C 0 0 0 0 0 0 -0.8700 -2.2200 0.0000 N 0 0 0 0 0 0 -1.7400 -1.7200 0.0000 C 0 0 0 0 0 0 -1.7400 -0.7100 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2100 0.0000 C 0 0 0 0 0 0 0.8700 0.7800 0.0000 N 0 0 0 0 0 0 0.0100 1.2800 0.0000 C 0 0 0 0 0 0 0.0300 2.2200 0.0000 C 0 0 0 0 0 0 -0.9400 0.8800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 11 1 0 2 3 2 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 14 2 0 M END > (5337) ST009473 > (5337) C11H10N2O > (5337) 186.213287353516 > (5337) > (5337) 67 > (5337) A > (5337) 9 > (5337) MyriaScreenII > (5337) http://myriascreen.com/ > (5337) c1(NC(=O)C)c2c(nccc2)ccc1 > (5337) N-(5-quinolyl)acetamide > (5337) 3 > (5337) 4 > (5337) 0 > (5337) -3.18870639801025 > (5337) 1.24874651432037 > (5337) 1 > (5337) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 1.4300 -1.7900 0.0000 C 0 0 0 0 0 0 2.1700 -1.0700 0.0000 C 0 0 0 0 0 0 1.9000 -0.0900 0.0000 C 0 0 0 0 0 0 0.9200 0.1900 0.0000 C 0 0 0 0 0 0 0.1900 -0.5200 0.0000 C 0 0 0 0 0 0 -0.7600 -0.2500 0.0000 C 0 0 0 0 0 0 -0.9900 0.7000 0.0000 C 0 0 0 0 0 0 -1.9400 0.9800 0.0000 C 0 0 0 0 0 0 -2.1800 1.9400 0.0000 C 0 0 0 0 0 0 -1.4400 2.6500 0.0000 C 0 0 0 0 0 0 -0.4900 2.3700 0.0000 C 0 0 0 0 0 0 -0.2700 1.3900 0.0000 C 0 0 0 0 0 0 -1.6900 3.5600 0.0000 N 0 0 0 0 0 0 -3.1100 2.1900 0.0000 Cl 0 0 0 0 0 0 -1.4800 -0.9400 0.0000 C 0 0 0 0 0 0 -1.2500 -1.9200 0.0000 C 0 0 0 0 0 0 -1.9700 -2.6400 0.0000 C 0 0 0 0 0 0 -2.9400 -2.3400 0.0000 C 0 0 0 0 0 0 -3.2000 -1.3500 0.0000 C 0 0 0 0 0 0 -2.4600 -0.6600 0.0000 C 0 0 0 0 0 0 -3.6100 -3.0200 0.0000 N 0 0 0 0 0 0 -1.7300 -3.5600 0.0000 Cl 0 0 0 0 0 0 0.4500 -1.5100 0.0000 C 0 0 0 0 0 0 2.6100 0.6100 0.0000 N 0 0 0 0 0 0 2.4400 1.5900 0.0000 O 0 0 0 0 0 0 3.6100 0.4300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 23 1 0 2 3 1 0 3 4 2 0 3 24 1 0 4 5 1 0 5 6 1 0 5 23 2 0 6 7 1 0 6 15 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 14 1 0 10 11 2 0 10 13 1 0 11 12 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 17 22 1 0 18 19 2 0 18 21 1 0 19 20 1 0 24 25 2 0 24 26 1 0 M CHG 2 24 1 26 -1 M END > (5338) ST009476 > (5338) C19H15Cl2N3O2 > (5338) 388.252532958984 > (5338) > (5338) 67 > (5338) B > (5338) 9 > (5338) MyriaScreenII > (5338) http://myriascreen.com/ > (5338) c1cc(cc([N+]([O-])=O)c1)C(c1cc(Cl)c(cc1)N)c1cc(Cl)c(cc1)N > (5338) 4-[(4-amino-3-chlorophenyl)(3-nitrophenyl)methyl]-2-chlorophenylamine > (5338) 5 > (5338) 3 > (5338) 3 > (5338) -5.28301286697388 > (5338) 6.51303148269653 > (5338) 2 > (5338) 4 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -3.8600 -0.4400 0.0000 C 0 0 0 0 0 0 -3.0000 -0.9500 0.0000 C 0 0 0 0 0 0 -2.1200 -0.4700 0.0000 O 0 0 0 0 0 0 -1.2700 -0.9700 0.0000 C 0 0 0 0 0 0 -0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 0.4600 -0.9800 0.0000 C 0 0 0 0 0 0 1.3300 -0.4800 0.0000 C 0 0 0 0 0 0 1.3300 0.5400 0.0000 C 0 0 0 0 0 0 0.4600 1.0500 0.0000 C 0 0 0 0 0 0 -0.4100 0.5400 0.0000 C 0 0 0 0 0 0 2.2700 0.8300 0.0000 N 0 0 0 0 0 0 2.8700 0.0700 0.0000 C 0 0 0 0 0 0 3.8600 0.1200 0.0000 C 0 0 0 0 0 0 2.2900 -0.7700 0.0000 N 0 0 0 0 0 0 2.5600 1.7900 0.0000 C 0 0 0 0 0 0 3.5200 1.9900 0.0000 C 0 0 0 0 0 0 -1.2800 -1.9900 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 17 2 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 11 15 1 0 12 13 1 0 12 14 2 0 15 16 1 0 M END > (5339) ST009483 > (5339) C13H16N2O2 > (5339) 232.282318115234 > (5339) C6H2(NO2)3OH > (5339) 67 > (5339) C > (5339) 9 > (5339) MyriaScreenII > (5339) http://myriascreen.com/ > (5339) CCOC(c1cc2nc(n(CC)c2cc1)C)=O > (5339) ethyl 1-ethyl-2-methylbenzimidazole-5-carboxylate > (5339) 4 > (5339) 4 > (5339) 4 > (5339) -4.3386812210083 > (5339) 4.06438541412354 > (5339) 2 > (5339) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.5200 1.1200 0.0000 C 0 0 0 0 0 0 0.4200 0.8200 0.0000 C 0 0 0 0 0 0 0.7400 -0.1200 0.0000 O 0 0 0 0 0 0 1.0000 1.6300 0.0000 N 0 0 0 0 0 0 1.9900 1.5600 0.0000 C 0 0 0 0 0 0 2.4400 0.6800 0.0000 C 0 0 0 0 0 0 3.4400 0.6200 0.0000 C 0 0 0 0 0 0 3.9600 1.4500 0.0000 C 0 0 0 0 0 0 3.5200 2.3400 0.0000 C 0 0 0 0 0 0 2.5200 2.4000 0.0000 C 0 0 0 0 0 0 0.4200 2.4200 0.0000 N 0 0 0 0 0 0 -0.5200 2.1300 0.0000 C 0 0 0 0 0 0 -1.3500 2.7400 0.0000 C 0 0 0 0 0 0 0.7200 3.3900 0.0000 C 0 0 0 0 0 0 -1.3800 0.6200 0.0000 N 0 0 0 0 0 0 -1.3500 -0.3700 0.0000 C 0 0 0 0 0 0 -2.2400 -0.8600 0.0000 C 0 0 0 0 0 0 -2.2400 -1.8700 0.0000 C 0 0 0 0 0 0 -3.1000 -2.3700 0.0000 C 0 0 0 0 0 0 -3.9600 -1.8700 0.0000 C 0 0 0 0 0 0 -3.9600 -0.8600 0.0000 C 0 0 0 0 0 0 -3.1000 -0.3700 0.0000 C 0 0 0 0 0 0 -1.3500 -2.3700 0.0000 N 0 0 0 0 0 0 -0.4700 -1.8700 0.0000 O 0 0 0 0 0 0 -1.3300 -3.3900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 15 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 14 1 0 12 13 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 23 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 2 0 23 25 1 0 M CHG 2 23 1 25 -1 M END > (5340) ST009557 > (5340) C18H16N4O3 > (5340) 336.350189208984 > (5340) > (5340) 67 > (5340) D > (5340) 9 > (5340) MyriaScreenII > (5340) http://myriascreen.com/ > (5340) c1(c(n(c2ccccc2)n(c1C)C)=O)/N=C\c1c([N+]([O-])=O)cccc1 > (5340) 4-[(1E)-2-(2-nitrophenyl)-1-azavinyl]-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one > (5340) 7 > (5340) 4 > (5340) 1 > (5340) -4.60397005081177 > (5340) 3.53687334060669 > (5340) 3 > (5340) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 3.0600 -3.2000 0.0000 C 0 0 0 0 0 0 3.9200 -2.6800 0.0000 C 0 0 0 0 0 0 3.8900 -1.6800 0.0000 C 0 0 0 0 0 0 3.0300 -1.2100 0.0000 C 0 0 0 0 0 0 3.0100 -0.2100 0.0000 C 0 0 0 0 0 0 3.8700 0.3000 0.0000 C 0 0 0 0 0 0 2.1300 0.2800 0.0000 N 0 0 0 0 0 0 1.2800 -0.2300 0.0000 C 0 0 0 0 0 0 0.4100 0.2600 0.0000 C 0 0 0 0 0 0 -0.4600 -0.2600 0.0000 S 0 0 0 0 0 0 -1.3300 0.2300 0.0000 C 0 0 0 0 0 0 -1.3400 1.2300 0.0000 C 0 0 0 0 0 0 -2.2200 1.7200 0.0000 C 0 0 0 0 0 0 -2.2500 2.7200 0.0000 S 0 0 0 0 0 0 -3.1200 3.2000 0.0000 C 0 0 0 0 0 0 -3.0800 1.2000 0.0000 N 0 0 0 0 0 0 -3.0700 0.2000 0.0000 C 0 0 0 0 0 0 -3.9200 -0.3100 0.0000 N 0 0 0 0 0 0 -2.1800 -0.2900 0.0000 N 0 0 0 0 0 0 -0.4800 1.7300 0.0000 C 0 0 0 0 0 0 0.3900 2.2400 0.0000 N 0 0 0 0 0 0 1.2900 -1.2300 0.0000 O 0 0 0 0 0 0 2.1600 -1.7100 0.0000 C 0 0 0 0 0 0 2.1800 -2.7100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 24 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 23 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 22 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 19 1 0 12 13 1 0 12 20 1 0 13 14 1 0 13 16 2 0 14 15 1 0 16 17 1 0 17 18 1 0 17 19 2 0 20 21 3 0 23 24 1 0 M END > (5341) ST009706 > (5341) C16H17N5OS2 > (5341) 359.47607421875 > (5341) > (5341) 67 > (5341) E > (5341) 9 > (5341) MyriaScreenII > (5341) http://myriascreen.com/ > (5341) c1ccc(C(NC(CSc2nc(nc(SC)c2C#N)N)=O)C)cc1 > (5341) 2-(2-amino-5-cyano-6-methylthiopyrimidin-4-ylthio)-N-(phenylethyl)acetamide > (5341) 6 > (5341) 4 > (5341) 5 > (5341) -4.3028621673584 > (5341) 2.80787134170532 > (5341) 1 > (5341) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.2900 -0.9600 0.0000 C 0 0 0 0 0 0 -1.2900 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4000 -2.5200 0.0000 C 0 0 0 0 0 0 -2.1500 -2.4900 0.0000 N 0 0 0 0 0 0 -3.0100 -1.9700 0.0000 C 0 0 0 0 0 0 -3.0100 -0.9900 0.0000 C 0 0 0 0 0 0 -2.1500 -0.4700 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0200 0.0000 C 0 0 0 0 0 0 -3.0100 2.0000 0.0000 C 0 0 0 0 0 0 -2.1500 2.5200 0.0000 C 0 0 0 0 0 0 -1.2900 2.0000 0.0000 C 0 0 0 0 0 0 -1.2900 0.9900 0.0000 C 0 0 0 0 0 0 -3.9000 0.5600 0.0000 Cl 0 0 0 0 0 0 -3.8600 -2.4900 0.0000 O 0 0 0 0 0 0 -0.4000 -0.4400 0.0000 C 0 0 0 0 0 0 0.4500 -0.9300 0.0000 O 0 0 0 0 0 0 1.3300 -0.4100 0.0000 C 0 0 0 0 0 0 2.1900 -0.9000 0.0000 C 0 0 0 0 0 0 3.0400 -0.4000 0.0000 O 0 0 0 0 0 0 3.9000 -0.8900 0.0000 C 0 0 0 0 0 0 -0.4200 0.5600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 16 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 16 17 1 0 16 22 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (5342) ST009813 > (5342) C16H18ClNO4 > (5342) 323.775970458984 > (5342) > (5342) 67 > (5342) F > (5342) 9 > (5342) MyriaScreenII > (5342) http://myriascreen.com/ > (5342) C1(=C(NC(CC1c1c(Cl)cccc1)=O)C)C(=O)OCCOC > (5342) 2-methoxyethyl 4-(2-chlorophenyl)-2-methyl-6-oxo-1,4,5-trihydropyridine-3-carb oxylate > (5342) 5 > (5342) 4 > (5342) 6 > (5342) -4.29157733917236 > (5342) 3.21175503730774 > (5342) 4 > (5342) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.2300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.2300 -2.5100 0.0000 C 0 0 0 0 0 0 0.6500 -3.0200 0.0000 N 0 0 0 0 0 0 -1.1000 -3.0200 0.0000 O 0 0 0 0 0 0 -1.9800 -2.5100 0.0000 C 0 0 0 0 0 0 -1.9800 -1.5000 0.0000 C 0 0 0 0 0 0 -1.1000 -0.9900 0.0000 C 0 0 0 0 0 0 -1.1000 0.0000 0.0000 C 0 0 0 0 0 0 -0.2500 0.4800 0.0000 C 0 0 0 0 0 0 -0.2300 1.4900 0.0000 C 0 0 0 0 0 0 -1.0700 2.0000 0.0000 C 0 0 0 0 0 0 -1.9400 1.5000 0.0000 C 0 0 0 0 0 0 -1.9600 0.4900 0.0000 C 0 0 0 0 0 0 -1.0500 3.0200 0.0000 Cl 0 0 0 0 0 0 0.2500 0.1900 0.0000 Cl 0 0 0 0 0 0 -2.8200 -0.9900 0.0000 C 0 0 0 0 0 0 -3.7100 -1.5000 0.0000 C 0 0 0 0 0 0 -3.7100 -2.5100 0.0000 C 0 0 0 0 0 0 -2.8200 -3.0200 0.0000 C 0 0 0 0 0 0 -2.8200 0.0200 0.0000 O 0 0 0 0 0 0 0.9200 -0.9700 0.0000 C 0 0 0 0 0 0 1.8600 -1.3100 0.0000 O 0 0 0 0 0 0 2.7900 -0.6900 0.0000 C 0 0 0 0 0 0 3.7100 -1.3900 0.0000 C 0 0 0 0 0 0 0.9200 -0.1900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 21 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 19 1 0 6 7 1 0 6 16 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 9 15 1 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 1 0 21 22 1 0 21 25 2 0 22 23 1 0 23 24 1 0 M END > (5343) ST009849 > (5343) C18H17Cl2NO4 > (5343) 382.242706298828 > (5343) > (5343) 67 > (5343) G > (5343) 9 > (5343) MyriaScreenII > (5343) http://myriascreen.com/ > (5343) C1(=C(OC2=C(C1c1c(cc(cc1)Cl)Cl)C(=O)CCC2)N)C(=O)OCC > (5343) ethyl 2-amino-4-(2,4-dichlorophenyl)-5-oxo-4H-6,7,8-trihydrochromene-3-carboxy late > (5343) 5 > (5343) 4 > (5343) 4 > (5343) -4.72348690032959 > (5343) 4.11548757553101 > (5343) 4 > (5343) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 2.7100 0.2900 0.0000 C 0 0 0 0 0 0 3.6000 -0.2200 0.0000 C 0 0 0 0 0 0 4.3200 0.4800 0.0000 C 0 0 0 0 0 0 3.9200 1.3700 0.0000 C 0 0 0 0 0 0 4.4700 2.2100 0.0000 C 0 0 0 0 0 0 5.4800 2.1200 0.0000 C 0 0 0 0 0 0 5.9000 1.2100 0.0000 C 0 0 0 0 0 0 5.3300 0.4000 0.0000 C 0 0 0 0 0 0 2.9300 1.2700 0.0000 S 0 0 0 0 0 0 3.7300 -1.2100 0.0000 C 0 0 0 0 0 0 3.8400 -2.2100 0.0000 N 0 0 0 0 0 0 1.8500 -0.1800 0.0000 N 0 0 0 0 0 0 0.9900 0.3200 0.0000 C 0 0 0 0 0 0 0.1300 -0.1800 0.0000 C 0 0 0 0 0 0 -0.7400 0.2900 0.0000 C 0 0 0 0 0 0 -1.5800 -0.2200 0.0000 C 0 0 0 0 0 0 -2.4500 0.2600 0.0000 O 0 0 0 0 0 0 -3.3400 -0.2500 0.0000 C 0 0 0 0 0 0 -3.3300 -1.2300 0.0000 C 0 0 0 0 0 0 -4.1800 -1.7600 0.0000 C 0 0 0 0 0 0 -5.0500 -1.2800 0.0000 C 0 0 0 0 0 0 -5.0500 -0.2800 0.0000 C 0 0 0 0 0 0 -4.2100 0.2200 0.0000 C 0 0 0 0 0 0 -5.9000 -1.8400 0.0000 Cl 0 0 0 0 0 0 -2.4300 -1.7300 0.0000 C 0 0 0 0 0 0 0.9900 1.3300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 9 1 0 1 12 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 3 0 12 13 1 0 13 14 1 0 13 26 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 19 25 1 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 M END > (5344) ST009906 > (5344) C20H21ClN2O2S > (5344) 388.917724609375 > (5344) > (5344) 67 > (5344) H > (5344) 9 > (5344) MyriaScreenII > (5344) http://myriascreen.com/ > (5344) c1(c(c2CCCCc2s1)C#N)NC(=O)CCCOc1c(cc(cc1)Cl)C > (5344) 4-(4-chloro-2-methylphenoxy)-N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-y l))butanamide > (5344) 4 > (5344) 4 > (5344) 5 > (5344) -5.42741870880127 > (5344) 5.88668775558472 > (5344) 2 > (5344) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.7900 -0.8100 0.0000 C 0 0 0 0 0 0 -0.9100 -0.3400 0.0000 C 0 0 0 0 0 0 -0.8700 0.6800 0.0000 O 0 0 0 0 0 0 -0.0400 -0.8700 0.0000 N 0 0 0 0 0 0 0.8500 -0.3700 0.0000 C 0 0 0 0 0 0 1.7100 -0.9000 0.0000 C 0 0 0 0 0 0 2.5800 -0.3900 0.0000 C 0 0 0 0 0 0 2.5800 0.6300 0.0000 C 0 0 0 0 0 0 1.7100 1.1300 0.0000 C 0 0 0 0 0 0 0.8500 0.6300 0.0000 C 0 0 0 0 0 0 3.5500 0.9400 0.0000 O 0 0 0 0 0 0 4.1000 0.1300 0.0000 C 0 0 0 0 0 0 3.5500 -0.6800 0.0000 O 0 0 0 0 0 0 -2.7400 -0.5000 0.0000 C 0 0 0 0 0 0 -2.9400 0.4800 0.0000 C 0 0 0 0 0 0 -2.2200 1.1600 0.0000 C 0 0 0 0 0 0 -2.4200 2.1200 0.0000 C 0 0 0 0 0 0 -3.3600 2.4400 0.0000 C 0 0 0 0 0 0 -4.1000 1.7900 0.0000 C 0 0 0 0 0 0 -3.8900 0.8100 0.0000 C 0 0 0 0 0 0 -3.3200 -1.3100 0.0000 N 0 0 0 0 0 0 -2.7600 -2.1000 0.0000 O 0 0 0 0 0 0 -1.8200 -1.8100 0.0000 C 0 0 0 0 0 0 -1.0100 -2.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 23 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 7 13 1 0 8 9 2 0 8 11 1 0 9 10 1 0 11 12 1 0 12 13 1 0 14 15 1 0 14 21 2 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (5345) ST009917 > (5345) C18H14N2O4 > (5345) 322.320251464844 > (5345) > (5345) 67 > (5345) A > (5345) 10 > (5345) MyriaScreenII > (5345) http://myriascreen.com/ > (5345) c1(C(Nc2cc3OCOc3cc2)=O)c(noc1C)c1ccccc1 > (5345) N-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)(5-methyl-3-phenylisoxazol-4-yl)carboxamid e > (5345) 6 > (5345) 4 > (5345) 1 > (5345) -4.14466524124146 > (5345) 2.8120539188385 > (5345) 4 > (5345) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.5300 0.0200 0.0000 C 0 0 0 0 0 0 -0.0200 -0.8700 0.0000 C 0 0 0 0 0 0 0.9900 -0.8700 0.0000 C 0 0 0 0 0 0 1.4700 -1.7500 0.0000 C 0 0 0 0 0 0 0.9900 -2.6200 0.0000 C 0 0 0 0 0 0 -0.0200 -2.6200 0.0000 C 0 0 0 0 0 0 -0.5300 -1.7500 0.0000 C 0 0 0 0 0 0 1.4700 0.0200 0.0000 N 0 0 0 0 0 0 2.4800 0.0200 0.0000 C 0 0 0 0 0 0 3.0000 0.8800 0.0000 C 0 0 0 0 0 0 3.9700 0.8800 0.0000 C 0 0 0 0 0 0 4.4900 1.7500 0.0000 C 0 0 0 0 0 0 3.9700 2.6200 0.0000 C 0 0 0 0 0 0 3.0000 2.6200 0.0000 C 0 0 0 0 0 0 2.4800 1.7500 0.0000 C 0 0 0 0 0 0 4.4300 0.0200 0.0000 F 0 0 0 0 0 0 3.0000 -0.8700 0.0000 O 0 0 0 0 0 0 -0.0200 0.8800 0.0000 O 0 0 0 0 0 0 -1.5100 0.0300 0.0000 N 0 0 0 0 0 0 -2.0200 -0.8100 0.0000 C 0 0 0 0 0 0 -3.0000 -0.8100 0.0000 C 0 0 0 0 0 0 -3.5000 0.0400 0.0000 N 0 0 0 0 0 0 -2.9800 0.9100 0.0000 C 0 0 0 0 0 0 -1.9900 0.8900 0.0000 C 0 0 0 0 0 0 -4.4900 0.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 19 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 17 2 0 10 11 2 0 10 15 1 0 11 12 1 0 11 16 1 0 12 13 2 0 13 14 1 0 14 15 2 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 25 1 0 23 24 1 0 M END > (5346) ST009953 > (5346) C19H20FN3O2 > (5346) 341.385223388672 > (5346) > (5346) 67 > (5346) B > (5346) 10 > (5346) MyriaScreenII > (5346) http://myriascreen.com/ > (5346) C(c1c(NC(c2c(F)cccc2)=O)cccc1)(N1CCN(C)CC1)=O > (5346) (2-fluorophenyl)-N-{2-[(4-methylpiperazinyl)carbonyl]phenyl}carboxamide > (5346) 5 > (5346) 4 > (5346) 2 > (5346) -4.2923059463501 > (5346) 2.60319590568542 > (5346) 2 > (5346) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.7400 0.0000 C 0 0 0 0 0 0 -0.7400 -1.5700 0.0000 C 0 0 0 0 0 0 0.2500 -1.4600 0.0000 N 0 0 0 0 0 0 0.8200 -2.2800 0.0000 C 0 0 0 0 0 0 1.8100 -2.2000 0.0000 C 0 0 0 0 0 0 2.2300 -1.2900 0.0000 C 0 0 0 0 0 0 3.2100 -1.2000 0.0000 C 0 0 0 0 0 0 3.7900 -2.0500 0.0000 C 0 0 0 0 0 0 3.3500 -2.9400 0.0000 C 0 0 0 0 0 0 2.3600 -3.0000 0.0000 C 0 0 0 0 0 0 0.3800 -3.1700 0.0000 O 0 0 0 0 0 0 -1.3900 -2.4900 0.0000 S 0 0 0 0 0 0 -2.2500 -2.0500 0.0000 C 0 0 0 0 0 0 -2.2500 -1.0600 0.0000 C 0 0 0 0 0 0 -3.1200 -0.6200 0.0000 C 0 0 0 0 0 0 -3.7900 -1.3100 0.0000 C 0 0 0 0 0 0 -3.1800 -2.3600 0.0000 C 0 0 0 0 0 0 -0.9900 0.2100 0.0000 C 0 0 0 0 0 0 -1.6400 0.9400 0.0000 O 0 0 0 0 0 0 -0.0200 0.3900 0.0000 N 0 0 0 0 0 0 0.2900 1.3300 0.0000 C 0 0 0 0 0 0 -0.3600 2.0800 0.0000 C 0 0 0 0 0 0 -1.3300 1.9100 0.0000 C 0 0 0 0 0 0 -0.0200 2.9800 0.0000 C 0 0 0 0 0 0 0.9500 3.1700 0.0000 C 0 0 0 0 0 0 1.6000 2.4400 0.0000 C 0 0 0 0 0 0 1.2600 1.5100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 14 1 0 1 18 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 1 0 4 11 2 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 21 27 2 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 M END > (5347) ST009965 > (5347) C22H20N2O2S > (5347) 376.479064941406 > (5347) > (5347) 67 > (5347) C > (5347) 10 > (5347) MyriaScreenII > (5347) http://myriascreen.com/ > (5347) c1(c(sc2c1CCC2)NC(=O)c1ccccc1)C(Nc1c(C)cccc1)=O > (5347) N-(2-methylphenyl)[2-(phenylcarbonylamino)(4,5,6-trihydrocyclopenta[1,2-b]thio phen-3-yl)]carboxamide > (5347) 4 > (5347) 4 > (5347) 1 > (5347) -5.27269458770752 > (5347) 5.52253580093384 > (5347) 2 > (5347) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.5400 -0.4500 0.0000 C 0 0 0 0 0 0 -0.1200 -1.3400 0.0000 C 0 0 0 0 0 0 0.8900 -1.5200 0.0000 N 0 0 0 0 0 0 1.2500 -2.4500 0.0000 C 0 0 0 0 0 0 2.2200 -2.6200 0.0000 C 0 0 0 0 0 0 2.8600 -1.8600 0.0000 C 0 0 0 0 0 0 3.7700 -2.2200 0.0000 C 0 0 0 0 0 0 3.7300 -3.2200 0.0000 C 0 0 0 0 0 0 2.7700 -3.4600 0.0000 S 0 0 0 0 0 0 0.6000 -3.2200 0.0000 O 0 0 0 0 0 0 -0.8300 -2.0300 0.0000 S 0 0 0 0 0 0 -1.6900 -1.5900 0.0000 C 0 0 0 0 0 0 -1.5200 -0.6000 0.0000 C 0 0 0 0 0 0 -2.2100 0.1500 0.0000 C 0 0 0 0 0 0 -3.1900 0.0800 0.0000 C 0 0 0 0 0 0 -3.7700 -0.7400 0.0000 C 0 0 0 0 0 0 -3.4900 -1.7100 0.0000 C 0 0 0 0 0 0 -2.5500 -2.1000 0.0000 C 0 0 0 0 0 0 -0.1800 0.5100 0.0000 C 0 0 0 0 0 0 -0.8000 1.2700 0.0000 O 0 0 0 0 0 0 0.8100 0.6500 0.0000 N 0 0 0 0 0 0 1.1700 1.6000 0.0000 C 0 0 0 0 0 0 0.5500 2.3600 0.0000 C 0 0 0 0 0 0 0.9300 3.2900 0.0000 C 0 0 0 0 0 0 1.9100 3.4600 0.0000 C 0 0 0 0 0 0 2.5600 2.6700 0.0000 C 0 0 0 0 0 0 3.5600 2.7900 0.0000 C 0 0 0 0 0 0 2.1800 1.7400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 13 1 0 1 19 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 10 2 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 22 28 2 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 M END > (5348) ST010013 > (5348) C22H22N2O2S2 > (5348) 410.560974121094 > (5348) > (5348) 67 > (5348) D > (5348) 10 > (5348) MyriaScreenII > (5348) http://myriascreen.com/ > (5348) c1(c(sc2c1CCCCC2)NC(c1sccc1)=O)C(Nc1cc(C)ccc1)=O > (5348) N-(3-methylphenyl)[2-(2-thienylcarbonylamino)(4,5,6,7,8-pentahydrocyclohepta[1 ,2-b]thiophen-3-yl)]carboxamide > (5348) 4 > (5348) 3 > (5348) 2 > (5348) -5.56729412078857 > (5348) 6.06905651092529 > (5348) 2 > (5348) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.1900 0.4600 0.0000 C 0 0 0 0 0 0 0.3200 -0.4300 0.0000 C 0 0 0 0 0 0 1.3300 -0.4300 0.0000 C 0 0 0 0 0 0 1.8100 -1.3100 0.0000 C 0 0 0 0 0 0 1.3300 -2.1800 0.0000 C 0 0 0 0 0 0 0.3200 -2.1800 0.0000 C 0 0 0 0 0 0 -0.1900 -1.3100 0.0000 C 0 0 0 0 0 0 1.8100 0.4600 0.0000 N 0 0 0 0 0 0 2.8200 0.4600 0.0000 C 0 0 0 0 0 0 3.3000 1.3200 0.0000 C 0 0 0 0 0 0 2.4200 1.7900 0.0000 C 0 0 0 0 0 0 4.1600 0.8400 0.0000 C 0 0 0 0 0 0 3.7500 2.1800 0.0000 C 0 0 0 0 0 0 3.3400 -0.4300 0.0000 O 0 0 0 0 0 0 0.3200 1.3200 0.0000 O 0 0 0 0 0 0 -1.1800 0.4700 0.0000 N 0 0 0 0 0 0 -1.6800 -0.3800 0.0000 C 0 0 0 0 0 0 -2.6700 -0.3800 0.0000 C 0 0 0 0 0 0 -3.1700 0.4800 0.0000 N 0 0 0 0 0 0 -2.6500 1.3500 0.0000 C 0 0 0 0 0 0 -1.6600 1.3400 0.0000 C 0 0 0 0 0 0 -4.1600 0.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 16 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 1 0 10 12 1 0 10 13 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 22 1 0 20 21 1 0 M END > (5349) ST010023 > (5349) C17H25N3O2 > (5349) 303.404510498047 > (5349) > (5349) 67 > (5349) E > (5349) 10 > (5349) MyriaScreenII > (5349) http://myriascreen.com/ > (5349) C(c1c(NC(C(C)(C)C)=O)cccc1)(N1CCN(C)CC1)=O > (5349) 2,2-dimethyl-N-{2-[(4-methylpiperazinyl)carbonyl]phenyl}propanamide > (5349) 5 > (5349) 4 > (5349) 1 > (5349) -4.33384943008423 > (5349) 3.13490796089172 > (5349) 2 > (5349) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 0.3200 -0.6100 0.0000 C 0 0 0 0 0 0 -0.6600 -0.4200 0.0000 C 0 0 0 0 0 0 -1.1100 0.5100 0.0000 C 0 0 0 0 0 0 -0.5200 1.3500 0.0000 O 0 0 0 0 0 0 -2.1100 0.5800 0.0000 N 0 0 0 0 0 0 -2.5500 1.4900 0.0000 C 0 0 0 0 0 0 -1.9800 2.3000 0.0000 C 0 0 0 0 0 0 -2.6600 -0.2400 0.0000 C 0 0 0 0 0 0 -3.6400 -0.1500 0.0000 C 0 0 0 0 0 0 -1.1700 -1.2900 0.0000 C 0 0 0 0 0 0 -0.5000 -2.0100 0.0000 N 0 0 0 0 0 0 0.4300 -1.6200 0.0000 N 0 0 0 0 0 0 1.3500 -2.0400 0.0000 C 0 0 0 0 0 0 2.0200 -1.2900 0.0000 C 0 0 0 0 0 0 2.9900 -1.5100 0.0000 C 0 0 0 0 0 0 3.3000 -2.4300 0.0000 C 0 0 0 0 0 0 2.6000 -3.1800 0.0000 C 0 0 0 0 0 0 1.6300 -2.9600 0.0000 C 0 0 0 0 0 0 1.1300 -0.0300 0.0000 N 0 0 0 0 0 0 0.9900 0.9800 0.0000 C 0 0 0 0 0 0 1.8000 1.6000 0.0000 C 0 0 0 0 0 0 1.6900 2.5900 0.0000 C 0 0 0 0 0 0 2.5100 3.1800 0.0000 C 0 0 0 0 0 0 3.4100 2.7900 0.0000 C 0 0 0 0 0 0 3.5200 1.7900 0.0000 C 0 0 0 0 0 0 2.7100 1.2100 0.0000 C 0 0 0 0 0 0 0.7900 2.9700 0.0000 Cl 0 0 0 0 0 0 0.0600 1.4000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 19 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 1 0 20 21 1 0 20 28 2 0 21 22 1 0 21 26 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 M END > (5350) ST010035 > (5350) C21H21ClN4O2 > (5350) 396.876190185547 > (5350) > (5350) 67 > (5350) F > (5350) 10 > (5350) MyriaScreenII > (5350) http://myriascreen.com/ > (5350) c1(c(C(N(CC)CC)=O)cnn1c1ccccc1)NC(c1c(Cl)cccc1)=O > (5350) {5-[(2-chlorophenyl)carbonylamino]-1-phenylpyrazol-4-yl}-N,N-diethylcarboxamid e > (5350) 6 > (5350) 4 > (5350) 4 > (5350) -5.02796697616577 > (5350) 4.10707139968872 > (5350) 2 > (5350) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 -0.6600 -0.9200 0.0000 C 0 0 0 0 0 0 -0.6600 0.1000 0.0000 C 0 0 0 0 0 0 0.2900 0.3900 0.0000 C 0 0 0 0 0 0 0.8700 -0.4100 0.0000 C 0 0 0 0 0 0 0.2900 -1.2200 0.0000 C 0 0 0 0 0 0 1.8500 -0.3100 0.0000 C 0 0 0 0 0 0 2.2700 0.5800 0.0000 C 0 0 0 0 0 0 1.7000 1.4100 0.0000 C 0 0 0 0 0 0 0.7000 1.3100 0.0000 C 0 0 0 0 0 0 3.2700 0.6700 0.0000 I 0 0 0 0 0 0 -1.5300 0.5800 0.0000 C 0 0 0 0 0 0 -2.4000 0.1000 0.0000 C 0 0 0 0 0 0 -2.4000 -0.9200 0.0000 C 0 0 0 0 0 0 -1.5300 -1.4100 0.0000 C 0 0 0 0 0 0 -3.2700 -1.4100 0.0000 I 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > (5351) ST010163 > (5351) C13H8I2 > (5351) 418.015472412109 > (5351) > (5351) 67 > (5351) G > (5351) 10 > (5351) MyriaScreenII > (5351) http://myriascreen.com/ > (5351) c12c(c3ccc(cc3C1)I)ccc(c2)I > (5351) 2,7-diiodofluorene > (5351) 0 > (5351) 3 > (5351) 0 > (5351) -5.40646934509277 > (5351) 7.21982622146606 > (5351) 0 > (5351) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -0.0100 0.9800 0.0000 C 0 0 0 0 0 0 -0.8800 0.4600 0.0000 C 0 0 0 0 0 0 -1.7400 0.9600 0.0000 C 0 0 0 0 0 0 -2.5900 0.4600 0.0000 C 0 0 0 0 0 0 -2.5900 -0.5400 0.0000 C 0 0 0 0 0 0 -1.7200 -1.0500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.5400 0.0000 C 0 0 0 0 0 0 -0.0500 2.0000 0.0000 O 0 0 0 0 0 0 0.8400 0.5000 0.0000 N 0 0 0 0 0 0 0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 1.7200 -1.0000 0.0000 C 0 0 0 0 0 0 2.5900 -0.5000 0.0000 C 0 0 0 0 0 0 1.6900 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 9 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 M END > (5352) ST010174 > (5352) C11H15NO > (5352) 177.246246337891 > (5352) > (5352) 67 > (5352) H > (5352) 10 > (5352) MyriaScreenII > (5352) http://myriascreen.com/ > (5352) C(NCC(C)C)(=O)c1ccccc1 > (5352) N-(2-methylpropyl)benzamide > (5352) 2 > (5352) 4 > (5352) 2 > (5352) -3.69043183326721 > (5352) 3.03906607627869 > (5352) 1 > (5352) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 2.0100 -2.1600 0.0000 C 0 0 0 0 0 0 1.0000 -2.1600 0.0000 C 0 0 0 0 0 0 0.5000 -1.3100 0.0000 C 0 0 0 0 0 0 1.0100 -0.4500 0.0000 C 0 0 0 0 0 0 2.0100 -0.4300 0.0000 C 0 0 0 0 0 0 2.5100 -1.3100 0.0000 C 0 0 0 0 0 0 0.5000 0.4300 0.0000 N 0 0 0 0 0 0 -0.5000 0.4300 0.0000 C 0 0 0 0 0 0 -0.9900 -0.4200 0.0000 C 0 0 0 0 0 0 -2.0100 -0.4200 0.0000 C 0 0 0 0 0 0 -2.5100 0.4300 0.0000 C 0 0 0 0 0 0 -2.0100 1.3000 0.0000 C 0 0 0 0 0 0 -0.9900 1.3000 0.0000 C 0 0 0 0 0 0 -2.5100 -1.2900 0.0000 C 0 0 0 0 0 0 1.0100 1.2900 0.0000 C 0 0 0 0 0 0 1.7900 1.9200 0.0000 C 0 0 0 0 0 0 -0.5000 -1.3100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 17 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 15 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 15 16 1 0 M END > (5353) ST010534 > (5353) C16H19N > (5353) 225.333602905273 > (5353) > (5353) 67 > (5353) A > (5353) 11 > (5353) MyriaScreenII > (5353) http://myriascreen.com/ > (5353) c1ccc(N(c2cc(C)ccc2)CC)c(C)c1 > (5353) ethylbis(3-methylphenyl)amine > (5353) 1 > (5353) 4 > (5353) 1 > (5353) -4.93090867996216 > (5353) 5.81184148788452 > (5353) 0 > (5353) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.2400 0.4300 0.0000 C 0 0 0 0 0 0 -0.2500 1.2900 0.0000 C 0 0 0 0 0 0 -1.2400 1.2900 0.0000 C 0 0 0 0 0 0 -1.7400 0.4300 0.0000 C 0 0 0 0 0 0 -2.7500 0.4300 0.0000 C 0 0 0 0 0 0 -3.2400 1.2900 0.0000 C 0 0 0 0 0 0 -2.7500 2.1600 0.0000 C 0 0 0 0 0 0 -1.7400 2.1600 0.0000 C 0 0 0 0 0 0 -0.2500 -0.4500 0.0000 O 0 0 0 0 0 0 1.2500 0.4300 0.0000 N 0 0 0 0 0 0 1.7400 -0.4400 0.0000 C 0 0 0 0 0 0 2.7400 -0.4400 0.0000 C 0 0 0 0 0 0 3.2400 -1.3100 0.0000 C 0 0 0 0 0 0 2.7300 -2.1600 0.0000 C 0 0 0 0 0 0 1.7400 -2.1600 0.0000 C 0 0 0 0 0 0 1.2500 -1.3100 0.0000 C 0 0 0 0 0 0 3.2400 0.4500 0.0000 I 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (5354) ST010550 > (5354) C14H12INO > (5354) 337.159881591797 > (5354) > (5354) 67 > (5354) B > (5354) 11 > (5354) MyriaScreenII > (5354) http://myriascreen.com/ > (5354) C(Nc1c(I)cccc1)(=O)Cc1ccccc1 > (5354) N-(2-iodophenyl)-2-phenylacetamide > (5354) 2 > (5354) 4 > (5354) 1 > (5354) -4.57618522644043 > (5354) 4.78635501861572 > (5354) 1 > (5354) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.1400 0.3500 0.0000 C 0 0 0 0 0 0 0.6500 1.2200 0.0000 C 0 0 0 0 0 0 -0.3600 1.2200 0.0000 C 0 0 0 0 0 0 -0.8600 0.3500 0.0000 C 0 0 0 0 0 0 -1.8500 0.3600 0.0000 C 0 0 0 0 0 0 -2.3500 1.2100 0.0000 C 0 0 0 0 0 0 -1.8500 2.0900 0.0000 C 0 0 0 0 0 0 -0.8600 2.0900 0.0000 C 0 0 0 0 0 0 -3.3500 1.2100 0.0000 O 0 0 0 0 0 0 -3.8500 2.0600 0.0000 C 0 0 0 0 0 0 0.6500 -0.5200 0.0000 O 0 0 0 0 0 0 2.1500 0.3500 0.0000 N 0 0 0 0 0 0 2.6500 -0.5200 0.0000 C 0 0 0 0 0 0 3.6400 -0.6100 0.0000 C 0 0 0 0 0 0 3.8500 -1.5900 0.0000 C 0 0 0 0 0 0 2.9900 -2.0900 0.0000 C 0 0 0 0 0 0 2.2300 -1.4200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (5355) ST010555 > (5355) C14H19NO2 > (5355) 233.310394287109 > (5355) > (5355) 67 > (5355) C > (5355) 11 > (5355) MyriaScreenII > (5355) http://myriascreen.com/ > (5355) C(NC1CCCC1)(=O)Cc1ccc(cc1)OC > (5355) N-cyclopentyl-2-(4-methoxyphenyl)acetamide > (5355) 3 > (5355) 4 > (5355) 2 > (5355) -4.09357929229736 > (5355) 3.61750721931458 > (5355) 2 > (5355) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.0200 -0.0300 0.0000 C 0 0 0 0 0 0 -1.0300 -0.0300 0.0000 C 0 0 0 0 0 0 -1.5400 0.8400 0.0000 C 0 0 0 0 0 0 -2.5300 0.8400 0.0000 C 0 0 0 0 0 0 -3.0200 -0.0400 0.0000 C 0 0 0 0 0 0 -2.5300 -0.8900 0.0000 C 0 0 0 0 0 0 -1.5400 -0.9000 0.0000 C 0 0 0 0 0 0 -1.0300 1.6900 0.0000 Br 0 0 0 0 0 0 0.4700 0.8400 0.0000 O 0 0 0 0 0 0 0.4700 -0.8900 0.0000 N 0 0 0 0 0 0 1.4800 -0.8900 0.0000 C 0 0 0 0 0 0 2.0800 -1.6900 0.0000 S 0 0 0 0 0 0 3.0200 -1.3900 0.0000 C 0 0 0 0 0 0 3.0200 -0.3900 0.0000 C 0 0 0 0 0 0 2.0700 -0.0700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 10 11 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (5356) ST010609 > (5356) C10H7BrN2OS > (5356) 283.148468017578 > (5356) > (5356) 67 > (5356) D > (5356) 11 > (5356) MyriaScreenII > (5356) http://myriascreen.com/ > (5356) C(Nc1nccs1)(c1c(Br)cccc1)=O > (5356) (2-bromophenyl)-N-(1,3-thiazol-2-yl)carboxamide > (5356) 3 > (5356) 4 > (5356) 1 > (5356) -3.69429802894592 > (5356) 2.55203866958618 > (5356) 1 > (5356) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -1.0100 0.4300 0.0000 C 0 0 0 0 0 0 0.0000 0.4300 0.0000 C 0 0 0 0 0 0 0.5000 1.3100 0.0000 O 0 0 0 0 0 0 0.5000 -0.4400 0.0000 N 0 0 0 0 0 0 1.5100 -0.4400 0.0000 C 0 0 0 0 0 0 2.0100 -1.2900 0.0000 C 0 0 0 0 0 0 1.5100 -2.1700 0.0000 C 0 0 0 0 0 0 3.0000 -1.2900 0.0000 C 0 0 0 0 0 0 -1.5100 1.2900 0.0000 C 0 0 0 0 0 0 -2.5000 1.2900 0.0000 C 0 0 0 0 0 0 -3.0000 0.4300 0.0000 C 0 0 0 0 0 0 -2.5000 -0.4400 0.0000 C 0 0 0 0 0 0 -1.5100 -0.4400 0.0000 C 0 0 0 0 0 0 -1.0100 2.1700 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 13 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 12 13 2 0 M END > (5357) ST010610 > (5357) C11H14BrNO > (5357) 256.142303466797 > (5357) > (5357) 67 > (5357) E > (5357) 11 > (5357) MyriaScreenII > (5357) http://myriascreen.com/ > (5357) c1(C(NCC(C)C)=O)c(Br)cccc1 > (5357) (2-bromophenyl)-N-(2-methylpropyl)carboxamide > (5357) 2 > (5357) 4 > (5357) 3 > (5357) -4.03643035888672 > (5357) 3.83252692222595 > (5357) 1 > (5357) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.2600 0.8600 0.0000 C 0 0 0 0 0 0 -0.7500 0.8600 0.0000 C 0 0 0 0 0 0 -1.2600 1.7200 0.0000 C 0 0 0 0 0 0 -2.2700 1.7200 0.0000 C 0 0 0 0 0 0 -2.7500 0.8600 0.0000 C 0 0 0 0 0 0 -2.2700 -0.0100 0.0000 C 0 0 0 0 0 0 -1.2600 -0.0100 0.0000 C 0 0 0 0 0 0 -3.7500 0.8600 0.0000 Cl 0 0 0 0 0 0 -0.7600 2.6000 0.0000 Cl 0 0 0 0 0 0 0.7500 1.7300 0.0000 O 0 0 0 0 0 0 0.7500 -0.0100 0.0000 N 0 0 0 0 0 0 1.7500 -0.0100 0.0000 C 0 0 0 0 0 0 2.2500 -0.8700 0.0000 C 0 0 0 0 0 0 3.2500 -0.8700 0.0000 C 0 0 0 0 0 0 3.7500 -1.7400 0.0000 C 0 0 0 0 0 0 3.2500 -2.6000 0.0000 C 0 0 0 0 0 0 2.2500 -2.6000 0.0000 C 0 0 0 0 0 0 1.7500 -1.7400 0.0000 C 0 0 0 0 0 0 2.2500 0.8600 0.0000 C 0 0 0 0 0 0 3.2500 0.8600 0.0000 C 0 0 0 0 0 0 3.7400 1.7100 0.0000 C 0 0 0 0 0 0 3.2500 2.5800 0.0000 C 0 0 0 0 0 0 2.2500 2.5800 0.0000 C 0 0 0 0 0 0 1.7500 1.7100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 9 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 1 0 12 13 1 0 12 19 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (5358) ST010642 > (5358) C20H15Cl2NO > (5358) 356.250640869141 > (5358) > (5358) 67 > (5358) F > (5358) 11 > (5358) MyriaScreenII > (5358) http://myriascreen.com/ > (5358) C(c1c(cc(cc1)Cl)Cl)(NC(c1ccccc1)c1ccccc1)=O > (5358) (2,4-dichlorophenyl)-N-(diphenylmethyl)carboxamide > (5358) 2 > (5358) 3 > (5358) 2 > (5358) -5.49163198471069 > (5358) 6.54819822311401 > (5358) 1 > (5358) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 2.5100 -2.1600 0.0000 C 0 0 0 0 0 0 1.5100 -2.1600 0.0000 C 0 0 0 0 0 0 1.0000 -1.2900 0.0000 C 0 0 0 0 0 0 1.5100 -0.4300 0.0000 C 0 0 0 0 0 0 2.5100 -0.4200 0.0000 C 0 0 0 0 0 0 3.0100 -1.2800 0.0000 C 0 0 0 0 0 0 3.0100 0.4600 0.0000 C 0 0 0 0 0 0 1.0000 0.4300 0.0000 N 0 0 0 0 0 0 0.0100 0.4300 0.0000 S 0 0 0 0 0 0 -1.0000 0.4300 0.0000 C 0 0 0 0 0 0 -1.5000 1.2900 0.0000 C 0 0 0 0 0 0 -2.5000 1.2900 0.0000 C 0 0 0 0 0 0 -2.9900 0.4300 0.0000 C 0 0 0 0 0 0 -2.5000 -0.4300 0.0000 C 0 0 0 0 0 0 -1.5000 -0.4300 0.0000 C 0 0 0 0 0 0 -1.0000 -1.3100 0.0000 Cl 0 0 0 0 0 0 -3.0100 2.1600 0.0000 Cl 0 0 0 0 0 0 0.0100 -0.5800 0.0000 O 0 0 0 0 0 0 0.0100 1.4300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 9 10 1 0 9 18 2 0 9 19 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (5359) ST010743 > (5359) C13H11Cl2NO2S > (5359) 316.207275390625 > (5359) > (5359) 67 > (5359) G > (5359) 11 > (5359) MyriaScreenII > (5359) http://myriascreen.com/ > (5359) c1ccc(NS(c2cc(Cl)ccc2Cl)(=O)=O)c(C)c1 > (5359) [(2,5-dichlorophenyl)sulfonyl](2-methylphenyl)amine > (5359) 3 > (5359) 4 > (5359) 1 > (5359) -4.56899785995483 > (5359) 4.4679012298584 > (5359) 2 > (5359) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 1.3900 -0.0900 0.0000 C 0 0 0 0 0 0 1.9100 -0.9500 0.0000 C 0 0 0 0 0 0 2.9000 -1.0400 0.0000 C 0 0 0 0 0 0 3.1200 -2.0300 0.0000 C 0 0 0 0 0 0 2.2400 -2.5300 0.0000 C 0 0 0 0 0 0 1.5100 -1.8600 0.0000 O 0 0 0 0 0 0 1.8900 0.7900 0.0000 N 0 0 0 0 0 0 1.3900 1.6500 0.0000 C 0 0 0 0 0 0 0.3900 1.6500 0.0000 C 0 0 0 0 0 0 -0.1100 0.7900 0.0000 C 0 0 0 0 0 0 -1.1000 0.7900 0.0000 C 0 0 0 0 0 0 -1.6000 1.6500 0.0000 C 0 0 0 0 0 0 -1.1000 2.5200 0.0000 C 0 0 0 0 0 0 -0.1100 2.5200 0.0000 C 0 0 0 0 0 0 -2.6200 1.6500 0.0000 N 0 0 0 0 0 0 -3.1100 0.7800 0.0000 O 0 0 0 0 0 0 -3.1200 2.5000 0.0000 O 0 0 0 0 0 0 1.8900 2.5300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 2 0 15 17 1 0 M CHG 2 15 1 17 -1 M END > (5360) ST010773 > (5360) C12H10N2O4 > (5360) 246.222473144531 > (5360) > (5360) 67 > (5360) H > (5360) 11 > (5360) MyriaScreenII > (5360) http://myriascreen.com/ > (5360) C(c1occc1)NC(c1ccc([N+]([O-])=O)cc1)=O > (5360) N-(2-furylmethyl)(4-nitrophenyl)carboxamide > (5360) 6 > (5360) 4 > (5360) 2 > (5360) -3.65113377571106 > (5360) 2.39039468765259 > (5360) 4 > (5360) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 N 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 3 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (5361) L152315 > (5361) C17H13N > (5361) 231.296966552734 > (5361) > (5361) 68 > (5361) A > (5361) 2 > (5361) MyriaScreenII > (5361) http://myriascreen.com/ > (5361) c1ccc(cc1)/C=C\C=C(/C#N)c1ccccc1 > (5361) (2E,4E)-2,5-diphenylpenta-2,4-dienenitrile > (5361) 1 > (5361) 4 > (5361) 1 > (5361) -4.7199010848999 > (5361) 5.14674139022827 > (5361) 0 > (5361) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.0000 2.8700 0.0000 C 0 0 0 0 0 0 -2.0000 2.8700 0.0000 C 0 0 0 0 0 0 -2.5000 2.0000 0.0000 C 0 0 0 0 0 0 -2.0000 1.1300 0.0000 C 0 0 0 0 0 0 -1.0000 1.1300 0.0000 C 0 0 0 0 0 0 -0.5000 2.0000 0.0000 C 0 0 0 0 0 0 0.5000 2.0000 0.0000 C 0 0 0 0 0 0 1.0000 1.1300 0.0000 C 0 0 0 0 0 0 2.0000 1.1300 0.0000 C 0 0 0 0 0 0 2.5000 2.0000 0.0000 C 0 0 0 0 0 0 3.5000 2.0000 0.0000 N 0 0 0 0 0 0 1.0000 0.1300 0.0000 C 0 0 0 0 0 0 0.1300 -0.3700 0.0000 C 0 0 0 0 0 0 0.1300 -1.3700 0.0000 C 0 0 0 0 0 0 1.0000 -1.8700 0.0000 C 0 0 0 0 0 0 1.8700 -1.3700 0.0000 C 0 0 0 0 0 0 1.8700 -0.3700 0.0000 C 0 0 0 0 0 0 1.0000 -2.8700 0.0000 Cl 0 0 0 0 0 0 1.0000 2.8700 0.0000 C 0 0 0 0 0 0 2.0000 2.8700 0.0000 N 0 0 0 0 0 0 -0.5000 0.2700 0.0000 Cl 0 0 0 0 0 0 -3.5000 2.0000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 22 1 0 4 5 1 0 5 6 2 0 5 21 1 0 6 7 1 0 7 8 1 0 7 19 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 3 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 3 0 M END > (5362) L153249 > (5362) C17H11Cl3N2 > (5362) 349.645935058594 > (5362) > (5362) 68 > (5362) B > (5362) 2 > (5362) MyriaScreenII > (5362) http://myriascreen.com/ > (5362) c1cc(cc(c1C(C(CC#N)c1ccc(cc1)Cl)C#N)Cl)Cl > (5362) 1-(2,4-dichlorophenyl)-2-(4-chlorophenyl)propane-1,3-dicarbonitrile > (5362) 2 > (5362) 4 > (5362) 3 > (5362) -4.96804523468018 > (5362) 5.02077484130859 > (5362) 0 > (5362) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 N 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 Cl 0 0 0 0 0 0 1.7300 -2.7500 0.0000 Cl 0 0 0 0 0 0 -2.6000 1.7500 0.0000 N 0 0 0 0 0 0 -2.6000 2.7500 0.0000 O 0 0 0 0 0 0 -3.4600 1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 3 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 18 1 0 15 16 2 0 16 17 1 0 19 20 2 0 19 21 1 0 M CHG 2 19 1 21 -1 M END > (5363) L154016 > (5363) C15H8Cl2N2O2 > (5363) 319.146209716797 > (5363) > (5363) 68 > (5363) C > (5363) 2 > (5363) MyriaScreenII > (5363) http://myriascreen.com/ > (5363) c1(cccc(c1)/C=C(\C#N)c1ccc(cc1Cl)Cl)[N+](=O)[O-] > (5363) (2E)-2-(2,4-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enenitrile > (5363) 4 > (5363) 4 > (5363) 2 > (5363) -4.80045032501221 > (5363) 5.07727003097534 > (5363) 2 > (5363) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.2200 0.4000 0.0000 C 0 0 0 0 0 0 -1.2200 -0.6000 0.0000 C 0 0 0 0 0 0 -0.3500 -1.1000 0.0000 O 0 0 0 0 0 0 0.5100 -0.6000 0.0000 C 0 0 0 0 0 0 0.5100 0.4000 0.0000 C 0 0 0 0 0 0 -0.3500 0.9000 0.0000 C 0 0 0 0 0 0 1.3800 0.9000 0.0000 N 0 0 0 0 0 0 2.2400 0.4000 0.0000 C 0 0 0 0 0 0 2.9500 1.1000 0.0000 O 0 0 0 0 0 0 2.3800 -0.5900 0.0000 C 0 0 0 0 0 0 1.3800 -1.1000 0.0000 O 0 0 0 0 0 0 -2.0900 -1.1000 0.0000 C 0 0 0 0 0 0 -2.9500 -0.6000 0.0000 C 0 0 0 0 0 0 -2.9500 0.4000 0.0000 C 0 0 0 0 0 0 -2.0900 0.9000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 1 0 4 11 2 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (5364) T341207 > (5364) C11H9NO3 > (5364) 203.197402954102 > (5364) > (5364) 68 > (5364) D > (5364) 2 > (5364) MyriaScreenII > (5364) http://myriascreen.com/ > (5364) c12c(oc(c(c1)NC(=O)C)=O)cccc2 > (5364) N-(2-oxochromen-3-yl)acetamide > (5364) 4 > (5364) 4 > (5364) 0 > (5364) -3.19290518760681 > (5364) 1.37201392650604 > (5364) 3 > (5364) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -4.1900 1.2100 0.0000 O 0 0 0 0 0 0 -4.1900 0.2400 0.0000 C 0 0 0 0 0 0 -3.3500 -0.2400 0.0000 O 0 0 0 0 0 0 -2.5100 0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 1.6900 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 1.6900 0.0000 N 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 2.5100 -1.6900 0.0000 C 0 0 0 0 0 0 3.3500 -1.2100 0.0000 C 0 0 0 0 0 0 3.3500 -0.2400 0.0000 C 0 0 0 0 0 0 2.5100 0.2400 0.0000 C 0 0 0 0 0 0 4.1900 -1.6900 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 3 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (5365) L154946 > (5365) C16H10FNO2 > (5365) 267.259338378906 > (5365) > (5365) 68 > (5365) E > (5365) 2 > (5365) MyriaScreenII > (5365) http://myriascreen.com/ > (5365) O1COc2c1ccc(c2)/C=C(/C#N)c1ccc(cc1)F > (5365) 3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)(2Z)-2-(4-fluorophenyl)prop-2-enenitrile > (5365) 3 > (5365) 4 > (5365) 1 > (5365) -4.21933841705322 > (5365) 3.61449241638184 > (5365) 2 > (5365) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -4.1900 1.2100 0.0000 O 0 0 0 0 0 0 -4.1900 0.2400 0.0000 C 0 0 0 0 0 0 -3.3500 -0.2400 0.0000 O 0 0 0 0 0 0 -2.5100 0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 1.6900 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 1.6900 0.0000 N 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 2.5100 -1.6900 0.0000 C 0 0 0 0 0 0 3.3500 -1.2100 0.0000 C 0 0 0 0 0 0 3.3500 -0.2400 0.0000 C 0 0 0 0 0 0 2.5100 0.2400 0.0000 C 0 0 0 0 0 0 4.1900 -1.6900 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 3 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (5366) L154989 > (5366) C16H10ClNO2 > (5366) 283.713653564453 > (5366) > (5366) 68 > (5366) F > (5366) 2 > (5366) MyriaScreenII > (5366) http://myriascreen.com/ > (5366) O1COc2c1ccc(c2)/C=C(/C#N)c1ccc(cc1)Cl > (5366) 3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)(2Z)-2-(4-chlorophenyl)prop-2-enenitrile > (5366) 3 > (5366) 4 > (5366) 1 > (5366) -4.44423818588257 > (5366) 4.13456916809082 > (5366) 2 > (5366) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -3.7700 1.6900 0.0000 O 0 0 0 0 0 0 -3.7700 0.7300 0.0000 C 0 0 0 0 0 0 -2.9300 0.2400 0.0000 O 0 0 0 0 0 0 -2.1000 0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 1.6900 0.0000 C 0 0 0 0 0 0 -1.2600 2.1800 0.0000 C 0 0 0 0 0 0 -0.4200 1.6900 0.0000 C 0 0 0 0 0 0 -0.4200 0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.7300 0.0000 C 0 0 0 0 0 0 1.2600 1.6900 0.0000 C 0 0 0 0 0 0 2.1000 2.1800 0.0000 N 0 0 0 0 0 0 2.1000 0.2400 0.0000 C 0 0 0 0 0 0 2.1000 -0.7300 0.0000 C 0 0 0 0 0 0 2.9300 -1.2100 0.0000 C 0 0 0 0 0 0 3.7700 -0.7300 0.0000 C 0 0 0 0 0 0 3.7700 0.2400 0.0000 C 0 0 0 0 0 0 2.9300 0.7300 0.0000 C 0 0 0 0 0 0 2.9300 -2.1800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 3 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 2 0 M END > (5367) L155012 > (5367) C17H13NO2 > (5367) 263.295745849609 > (5367) > (5367) 68 > (5367) G > (5367) 2 > (5367) MyriaScreenII > (5367) http://myriascreen.com/ > (5367) O1COc2c1ccc(c2)/C=C(/C#N)c1cc(ccc1)C > (5367) 3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)(2Z)-2-(3-methylphenyl)prop-2-enenitrile > (5367) 3 > (5367) 4 > (5367) 2 > (5367) -4.45730495452881 > (5367) 4.17516660690308 > (5367) 2 > (5367) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -3.7700 1.2100 0.0000 O 0 0 0 0 0 0 -3.7700 0.2400 0.0000 C 0 0 0 0 0 0 -2.9300 -0.2400 0.0000 O 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 1.6900 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 1.6900 0.0000 N 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 2.9300 -1.6900 0.0000 C 0 0 0 0 0 0 3.7700 -1.2100 0.0000 C 0 0 0 0 0 0 3.7700 -0.2400 0.0000 C 0 0 0 0 0 0 2.9300 0.2400 0.0000 C 0 0 0 0 0 0 2.9300 1.2100 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 3 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (5368) L155047 > (5368) C16H10ClNO2 > (5368) 283.713653564453 > (5368) > (5368) 68 > (5368) H > (5368) 2 > (5368) MyriaScreenII > (5368) http://myriascreen.com/ > (5368) O1COc2c1ccc(c2)/C=C(/C#N)c1ccccc1Cl > (5368) 3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)(2Z)-2-(2-chlorophenyl)prop-2-enenitrile > (5368) 3 > (5368) 4 > (5368) 2 > (5368) -4.4630274772644 > (5368) 4.19084072113037 > (5368) 2 > (5368) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -3.7800 1.2100 0.0000 O 0 0 0 0 0 0 -3.7800 0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 O 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 1.7000 0.0000 N 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 2.9400 -1.7000 0.0000 C 0 0 0 0 0 0 3.7800 -1.2100 0.0000 C 0 0 0 0 0 0 3.7800 -0.2400 0.0000 C 0 0 0 0 0 0 2.9400 0.2400 0.0000 C 0 0 0 0 0 0 2.9400 1.2100 0.0000 O 0 0 0 0 0 0 3.7800 1.7000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 3 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 M END > (5369) L155071 > (5369) C17H13NO3 > (5369) 279.295166015625 > (5369) > (5369) 68 > (5369) A > (5369) 3 > (5369) MyriaScreenII > (5369) http://myriascreen.com/ > (5369) O1COc2c1ccc(c2)/C=C(/C#N)c1ccccc1OC > (5369) 3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)(2Z)-2-(2-methoxyphenyl)prop-2-enenitrile > (5369) 4 > (5369) 4 > (5369) 3 > (5369) -4.32506656646729 > (5369) 3.61416602134705 > (5369) 3 > (5369) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 N 0 0 0 0 0 0 1.7300 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 2.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 4.3300 2.2500 0.0000 F 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 N 0 0 0 0 0 0 -4.3300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -2.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 3 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 18 19 1 0 18 20 1 0 M END > (5370) L156027 > (5370) C17H15FN2 > (5370) 266.317993164063 > (5370) > (5370) 68 > (5370) B > (5370) 3 > (5370) MyriaScreenII > (5370) http://myriascreen.com/ > (5370) c1c(ccc(c1)/C=C(/C#N)c1ccc(cc1)F)N(C)C > (5370) (2Z)-3-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)prop-2-enenitrile > (5370) 2 > (5370) 4 > (5370) 0 > (5370) -4.73985576629639 > (5370) 4.86981010437012 > (5370) 0 > (5370) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 N 0 0 0 0 0 0 1.7300 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 2.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 4.3300 2.2500 0.0000 Br 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 N 0 0 0 0 0 0 -4.3300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -2.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 3 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 18 19 1 0 18 20 1 0 M END > (5371) L156078 > (5371) C17H15BrN2 > (5371) 327.223571777344 > (5371) > (5371) 68 > (5371) C > (5371) 3 > (5371) MyriaScreenII > (5371) http://myriascreen.com/ > (5371) c1c(ccc(c1)/C=C(/C#N)c1ccc(cc1)Br)N(C)C > (5371) (2Z)-3-[4-(dimethylamino)phenyl]-2-(4-bromophenyl)prop-2-enenitrile > (5371) 2 > (5371) 4 > (5371) 0 > (5371) -5.04696416854858 > (5371) 5.57127904891968 > (5371) 0 > (5371) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.9600 0.0000 N 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 1.6700 0.9600 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 O 0 0 0 0 0 0 3.3400 0.9600 0.0000 C 0 0 0 0 0 0 4.1700 0.4800 0.0000 C 0 0 0 0 0 0 1.6700 1.9300 0.0000 O 0 0 0 0 0 0 -1.6700 0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 C 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 O 0 0 0 0 0 0 -3.3400 -0.9600 0.0000 C 0 0 0 0 0 0 -4.1700 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3400 -1.9300 0.0000 C 0 0 0 0 0 0 -3.3400 0.0000 0.0000 C 0 0 0 0 0 0 -1.6700 -1.9300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 13 1 0 3 4 1 0 3 12 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 1 0 13 14 1 0 13 19 2 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 M END > (5372) L157929 > (5372) C14H21NO4 > (5372) 267.325073242188 > (5372) > (5372) 68 > (5372) D > (5372) 3 > (5372) MyriaScreenII > (5372) http://myriascreen.com/ > (5372) [nH]1c(c(c(c1C)C(OCC)=O)C)C(OC(C)(C)C)=O > (5372) ethyl 5-[(tert-butyl)oxycarbonyl]-2,4-dimethylpyrrole-3-carboxylate > (5372) 5 > (5372) 4 > (5372) 5 > (5372) -4.12013006210327 > (5372) 3.38134217262268 > (5372) 4 > (5372) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.3000 -1.1800 0.0000 N 0 0 0 0 0 0 -0.4900 -0.5900 0.0000 C 0 0 0 0 0 0 -0.8000 0.3600 0.0000 C 0 0 0 0 0 0 -1.8000 0.3600 0.0000 C 0 0 0 0 0 0 -2.1100 -0.5900 0.0000 C 0 0 0 0 0 0 -2.9700 -1.0900 0.0000 C 0 0 0 0 0 0 -2.3000 1.2300 0.0000 C 0 0 0 0 0 0 -1.8000 2.0900 0.0000 C 0 0 0 0 0 0 -0.8000 2.0900 0.0000 C 0 0 0 0 0 0 -0.3000 1.2300 0.0000 C 0 0 0 0 0 0 0.3800 -1.0900 0.0000 C 0 0 0 0 0 0 1.2400 -0.5900 0.0000 O 0 0 0 0 0 0 2.1100 -1.0900 0.0000 C 0 0 0 0 0 0 2.9700 -0.5900 0.0000 C 0 0 0 0 0 0 0.3800 -2.0900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 1 0 M END > (5373) L157937 > (5373) C12H17NO2 > (5373) 207.272521972656 > (5373) > (5373) 68 > (5373) E > (5373) 3 > (5373) MyriaScreenII > (5373) http://myriascreen.com/ > (5373) [nH]1c(c2c(c1C)CCCC2)C(OCC)=O > (5373) ethyl 3-methyl-4,5,6,7-tetrahydroisoindolecarboxylate > (5373) 3 > (5373) 4 > (5373) 3 > (5373) -3.83789300918579 > (5373) 3.28300523757935 > (5373) 2 > (5373) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 N 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 0.4800 0.0000 N 0 0 0 0 0 0 -1.6600 0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 1.9200 0.0000 O 0 0 0 0 0 0 -3.3300 0.9600 0.0000 C 0 0 0 0 0 0 -3.3300 -0.9600 0.0000 O 0 0 0 0 0 0 -1.6600 -1.9200 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 N 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 N 0 0 0 0 0 0 1.6600 0.9600 0.0000 C 0 0 0 0 0 0 1.6600 -0.9600 0.0000 O 0 0 0 0 0 0 2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 3.3300 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 1 0 16 17 1 0 M END > (5374) L158003 > (5374) C10H14N4O3 > (5374) 238.246322631836 > (5374) > (5374) 68 > (5374) F > (5374) 3 > (5374) MyriaScreenII > (5374) http://myriascreen.com/ > (5374) c12c(n(c(n(c1=O)C)=O)C)nc(n2C)OCC > (5374) 8-ethoxy-1,3,7-trimethyl-1,3,7-trihydropurine-2,6-dione > (5374) 7 > (5374) 4 > (5374) 2 > (5374) -3.10117888450623 > (5374) 0.156728580594063 > (5374) 3 > (5374) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.4100 0.9500 0.0000 C 0 0 0 0 0 0 -0.4100 0.0000 0.0000 C 0 0 0 0 0 0 0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 1.2400 0.0000 0.0000 N 0 0 0 0 0 0 1.2400 0.9500 0.0000 C 0 0 0 0 0 0 0.4100 1.4300 0.0000 N 0 0 0 0 0 0 2.0600 1.4300 0.0000 N 0 0 0 0 0 0 2.8900 0.0000 0.0000 N 0 0 0 0 0 0 2.0600 -0.4800 0.0000 N 0 0 0 0 0 0 0.4100 -1.4300 0.0000 O 0 0 0 0 0 0 -1.2400 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0600 0.0000 0.0000 C 0 0 0 0 0 0 -2.8900 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2400 1.4300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 14 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 11 12 1 0 12 13 1 0 M END > (5375) L158097 > (5375) C8H11N5O > (5375) 193.208435058594 > (5375) > (5375) 68 > (5375) G > (5375) 3 > (5375) MyriaScreenII > (5375) http://myriascreen.com/ > (5375) c1(c(c(n2c(n1)nnn2)O)CCC)C > (5375) 7-methyl-6-propyl-4-hydro-1,2,3,4-tetraazolo[1,5-a]pyrimidin-5-ol > (5375) 6 > (5375) 4 > (5375) 3 > (5375) -3.0395872592926 > (5375) 1.03892946243286 > (5375) 1 > (5375) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2100 0.0000 C 0 0 0 0 0 0 -0.7400 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4600 -1.6300 0.0000 C 0 0 0 0 0 0 0.4600 -1.6300 0.0000 C 0 0 0 0 0 0 0.7400 -0.7500 0.0000 C 0 0 0 0 0 0 0.8000 0.2500 0.0000 N 0 0 0 0 0 0 1.5900 -0.2100 0.0000 N 0 0 0 0 0 0 2.3900 0.2500 0.0000 C 0 0 0 0 0 0 1.5900 1.6300 0.0000 C 0 0 0 0 0 0 0.8000 1.1700 0.0000 C 0 0 0 0 0 0 -0.8000 0.2500 0.0000 N 0 0 0 0 0 0 -0.8000 1.1700 0.0000 C 0 0 0 0 0 0 -1.5900 1.6300 0.0000 C 0 0 0 0 0 0 -2.3900 0.2500 0.0000 C 0 0 0 0 0 0 -1.5900 -0.2100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 6 1 0 1 11 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 7 1 0 6 10 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (5376) L158151 > (5376) C11H14N4 > (5376) 202.259124755859 > (5376) > (5376) 68 > (5376) H > (5376) 3 > (5376) MyriaScreenII > (5376) http://myriascreen.com/ > (5376) C1(CCCC1)(n1nccc1)n1cccn1 > (5376) (pyrazolylcyclopentyl)pyrazole > (5376) 4 > (5376) 4 > (5376) 2 > (5376) -3.80741763114929 > (5376) 2.87396168708801 > (5376) 0 > (5376) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.4100 -0.4800 0.0000 N 0 0 0 0 0 0 1.2300 0.0000 0.0000 C 0 0 0 0 0 0 1.2400 0.9500 0.0000 N 0 0 0 0 0 0 -0.4100 0.9500 0.0000 C 0 0 0 0 0 0 -0.9000 1.2400 0.0000 O 0 0 0 0 0 0 -0.4100 0.0000 0.0000 C 0 0 0 0 0 0 -1.2300 0.4800 0.0000 C 0 0 0 0 0 0 -2.0600 0.0000 0.0000 C 0 0 0 0 0 0 -2.0600 -0.9500 0.0000 C 0 0 0 0 0 0 -1.2300 -1.4300 0.0000 C 0 0 0 0 0 0 -0.4100 -0.9500 0.0000 C 0 0 0 0 0 0 0.4100 -1.4300 0.0000 C 0 0 0 0 0 0 2.0600 -0.4800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 13 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (5377) L158224 > (5377) C9H14N2O2 > (5377) 182.222442626953 > (5377) > (5377) 68 > (5377) A > (5377) 4 > (5377) MyriaScreenII > (5377) http://myriascreen.com/ > (5377) N1C(NC(=O)C21CCCCC2C)=O > (5377) 6-methyl-2,4-diazaspiro[4.5]decane-1,3-dione > (5377) 4 > (5377) 4 > (5377) 0 > (5377) -2.88996148109436 > (5377) 0.831705749034882 > (5377) 2 > (5377) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.4200 1.4400 0.0000 N 0 0 0 0 0 0 -1.2500 1.9200 0.0000 C 0 0 0 0 0 0 -1.2500 2.8800 0.0000 N 0 0 0 0 0 0 0.4200 2.8800 0.0000 N 0 0 0 0 0 0 0.4100 1.9200 0.0000 N 0 0 0 0 0 0 -2.0800 1.4400 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.0000 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4400 0.0000 C 0 0 0 0 0 0 0.4200 -0.9600 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 1.2500 -1.4400 0.0000 N 0 0 0 0 0 0 2.0800 -0.9600 0.0000 O 0 0 0 0 0 0 1.2500 -2.4000 0.0000 O 0 0 0 0 0 0 -0.4200 -2.4000 0.0000 O 0 0 0 0 0 0 -1.2500 -2.8800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 7 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 16 1 0 11 12 2 0 11 13 1 0 13 14 2 0 13 15 1 0 16 17 1 0 M CHG 2 13 1 15 -1 M END > (5378) L158275 > (5378) C9H9N5O3 > (5378) 235.202362060547 > (5378) > (5378) 68 > (5378) B > (5378) 4 > (5378) MyriaScreenII > (5378) http://myriascreen.com/ > (5378) n1(c(nnn1)C)c1ccc(c(c1)[N+](=O)[O-])OC > (5378) 1-methoxy-4-(5-methyl(1,2,3,4-tetraazolyl))-2-nitrobenzene > (5378) 8 > (5378) 4 > (5378) 1 > (5378) -3.41992235183716 > (5378) 1.71517729759216 > (5378) 3 > (5378) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 O 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 N 0 0 0 0 0 0 1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 1.6700 -1.2100 0.0000 C 0 0 0 0 0 0 2.5100 -1.6900 0.0000 C 0 0 0 0 0 0 3.3400 -1.2100 0.0000 C 0 0 0 0 0 0 3.3400 -0.2400 0.0000 C 0 0 0 0 0 0 2.5100 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -1.6900 0.0000 Cl 0 0 0 0 0 0 -1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 1.6900 0.0000 C 0 0 0 0 0 0 -3.3400 1.6900 0.0000 Cl 0 0 0 0 0 0 -1.6700 -1.2100 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 12 1 0 8 9 2 0 9 10 1 0 10 11 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > (5379) L158283 > (5379) C13H6BrCl2NO > (5379) 343.006195068359 > (5379) > (5379) 68 > (5379) C > (5379) 4 > (5379) MyriaScreenII > (5379) http://myriascreen.com/ > (5379) c12c(oc(n2)c2c(cccc2)Cl)c(cc(c1)Cl)Br > (5379) 7-bromo-5-chloro-2-(2-chlorophenyl)benzoxazole > (5379) 2 > (5379) 4 > (5379) 1 > (5379) -4.88813066482544 > (5379) 5.54316997528076 > (5379) 1 > (5379) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.2600 2.1800 0.0000 N 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 0.7300 0.0000 N 0 0 0 0 0 0 2.9300 2.1800 0.0000 N 0 0 0 0 0 0 2.0900 2.6600 0.0000 N 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.9300 0.7300 0.0000 C 0 0 0 0 0 0 -2.9300 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 1.2600 -1.6900 0.0000 C 0 0 0 0 0 0 2.1000 -2.1800 0.0000 C 0 0 0 0 0 0 2.9300 -1.6900 0.0000 C 0 0 0 0 0 0 2.9300 -0.7300 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 1 0 6 14 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (5380) L158305 > (5380) C15H15N5 > (5380) 265.317810058594 > (5380) > (5380) 68 > (5380) D > (5380) 4 > (5380) MyriaScreenII > (5380) http://myriascreen.com/ > (5380) [nH]1c(nnn1)N(Cc1ccccc1)Cc1ccccc1 > (5380) 1H-1,2,3,4-tetraazol-5-ylbisbenzylamine > (5380) 5 > (5380) 4 > (5380) 2 > (5380) -4.03646278381348 > (5380) 2.95884776115417 > (5380) 0 > (5380) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -1.6500 0.0000 0.0000 N 0 0 0 0 0 0 -2.4700 0.4700 0.0000 C 0 0 0 0 0 0 -2.4700 1.4300 0.0000 N 0 0 0 0 0 0 -0.8200 1.4300 0.0000 N 0 0 0 0 0 0 -0.8300 0.4700 0.0000 N 0 0 0 0 0 0 -3.2900 0.0000 0.0000 N 0 0 0 0 0 0 -1.6500 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 -1.4300 0.0000 C 0 0 0 0 0 0 0.0000 -0.9500 0.0000 C 0 0 0 0 0 0 0.8200 -1.4200 0.0000 C 0 0 0 0 0 0 1.6500 -0.9500 0.0000 C 0 0 0 0 0 0 2.4700 -1.4200 0.0000 C 0 0 0 0 0 0 3.2900 -0.9400 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 7 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (5381) L158372 > (5381) C9H19N5 > (5381) 197.283554077148 > (5381) > (5381) 68 > (5381) E > (5381) 4 > (5381) MyriaScreenII > (5381) http://myriascreen.com/ > (5381) n1(c(nnn1)N)CCC(CCCC)C > (5381) 1-(3-methylheptyl)-1,2,3,4-tetraazole-5-ylamine > (5381) 5 > (5381) 4 > (5381) 6 > (5381) -3.72275996208191 > (5381) 3.05373120307922 > (5381) 0 > (5381) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2200 0.0000 S 0 0 0 0 0 0 -0.7600 0.2200 0.0000 C 0 0 0 0 0 0 -0.7600 1.1100 0.0000 N 0 0 0 0 0 0 0.7700 1.1100 0.0000 N 0 0 0 0 0 0 0.7600 0.2200 0.0000 C 0 0 0 0 0 0 1.5300 -0.2200 0.0000 C 0 0 0 0 0 0 1.5300 -1.1100 0.0000 C 0 0 0 0 0 0 3.0700 -1.1100 0.0000 C 0 0 0 0 0 0 3.0700 -0.2200 0.0000 C 0 0 0 0 0 0 2.3000 0.2200 0.0000 S 0 0 0 0 0 0 -1.5300 -0.2200 0.0000 C 0 0 0 0 0 0 -2.3000 0.2200 0.0000 S 0 0 0 0 0 0 -3.0700 -0.2200 0.0000 C 0 0 0 0 0 0 -3.0700 -1.1100 0.0000 C 0 0 0 0 0 0 -1.5300 -1.1100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (5382) L158828 > (5382) C10H6N2S3 > (5382) 250.369125366211 > (5382) > (5382) 68 > (5382) F > (5382) 4 > (5382) MyriaScreenII > (5382) http://myriascreen.com/ > (5382) s1c(nnc1c1cccs1)c1sccc1 > (5382) 2,5-di(2-thienyl)-1,3,4-thiadiazole > (5382) 2 > (5382) 4 > (5382) 2 > (5382) -4.10051250457764 > (5382) 3.53005599975586 > (5382) 0 > (5382) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 30 0 0 0 0 0 0 0 0999 V2000 -0.8900 1.4300 0.0000 N 0 0 0 0 0 0 -1.7100 1.9100 0.0000 C 0 0 0 0 0 0 -1.7100 2.8700 0.0000 C 0 0 0 0 0 0 -0.0600 2.8700 0.0000 C 0 0 0 0 0 0 -0.0700 1.9100 0.0000 C 0 0 0 0 0 0 0.7600 1.4300 0.0000 C 0 0 0 0 0 0 0.7600 0.4800 0.0000 C 0 0 0 0 0 0 1.5900 0.0000 0.0000 C 0 0 0 0 0 0 2.4100 0.4800 0.0000 C 0 0 0 0 0 0 2.4100 1.4300 0.0000 C 0 0 0 0 0 0 1.5900 1.9100 0.0000 C 0 0 0 0 0 0 1.5900 -0.9600 0.0000 C 0 0 0 0 0 0 0.7600 -1.4300 0.0000 N 0 0 0 0 0 0 0.7600 -2.3900 0.0000 C 0 0 0 0 0 0 1.5900 -2.8700 0.0000 C 0 0 0 0 0 0 2.4100 -1.4300 0.0000 C 0 0 0 0 0 0 3.3700 -1.4300 0.0000 C 0 0 0 0 0 0 2.4100 -3.3400 0.0000 C 0 0 0 0 0 0 3.2400 -2.8700 0.0000 C 0 0 0 0 0 0 -0.0700 -2.8700 0.0000 C 0 0 0 0 0 0 0.7700 3.3400 0.0000 C 0 0 0 0 0 0 -2.5400 3.3400 0.0000 C 0 0 0 0 0 0 -3.3700 2.8700 0.0000 C 0 0 0 0 0 0 -2.5400 1.4300 0.0000 C 0 0 0 0 0 0 -1.3200 -0.4400 0.0000 B 0 0 0 0 0 0 -2.2800 -0.4400 0.0000 F 0 0 0 0 0 0 -1.3200 -1.3900 0.0000 F 0 0 0 0 0 0 -1.3200 0.5200 0.0000 F 0 0 0 0 0 0 -0.3700 -0.4400 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 24 1 0 3 4 1 0 3 22 1 0 4 5 2 0 4 21 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 1 0 12 13 1 0 12 16 1 0 13 14 2 0 14 15 1 0 14 20 1 0 15 16 2 0 15 18 1 0 16 17 1 0 18 19 1 0 22 23 1 0 25 26 1 0 25 27 1 0 25 28 1 0 25 29 1 0 M CHG 2 13 1 25 -1 M END > (5383) L158860 > (5383) C22H31BF4N2 > (5383) 410.306243896484 > (5383) > (5383) 68 > (5383) G > (5383) 4 > (5383) MyriaScreenII > (5383) http://myriascreen.com/ > (5383) [nH]1c(c(c(c1C1=C/C(CCC1)=C1/[NH+]=C(C(=C1C)CC)C)C)CC)C.[B-](F)(F)(F)F > (5383) > (5383) 2 > (5383) > (5383) 3 > (5383) 3 > (5383) > (5383) 0 > (5383) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 2.0300 -0.7000 0.0000 N 0 0 0 0 0 0 1.2200 -0.2300 0.0000 C 0 0 0 0 0 0 1.2200 0.7000 0.0000 N 0 0 0 0 0 0 2.8400 0.7000 0.0000 N 0 0 0 0 0 0 2.8400 -0.2300 0.0000 N 0 0 0 0 0 0 0.4100 -0.7000 0.0000 N 0 0 0 0 0 0 -0.4100 -0.2300 0.0000 C 0 0 0 0 0 0 -1.2200 -0.7000 0.0000 C 0 0 0 0 0 0 -2.0300 -0.2300 0.0000 C 0 0 0 0 0 0 -2.8400 -0.7000 0.0000 C 0 0 0 0 0 0 -0.4100 0.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 1 0 M END > (5384) L158909 > (5384) C5H9N5O > (5384) 155.159561157227 > (5384) > (5384) 68 > (5384) H > (5384) 4 > (5384) MyriaScreenII > (5384) http://myriascreen.com/ > (5384) [nH]1c(nnn1)NC(CCC)=O > (5384) N-(1H-1,2,3,4-tetraazol-5-yl)butanamide > (5384) 6 > (5384) 4 > (5384) 2 > (5384) -2.23947978019714 > (5384) -0.508310437202454 > (5384) 1 > (5384) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 1.2300 -0.4700 0.0000 N 0 0 0 0 0 0 0.4100 0.0000 0.0000 C 0 0 0 0 0 0 0.4100 0.9500 0.0000 C 0 0 0 0 0 0 2.0500 0.9500 0.0000 N 0 0 0 0 0 0 2.0500 0.0000 0.0000 C 0 0 0 0 0 0 2.8700 -0.4700 0.0000 O 0 0 0 0 0 0 -0.4100 1.4200 0.0000 O 0 0 0 0 0 0 -0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 -1.2300 0.0000 0.0000 O 0 0 0 0 0 0 -2.0500 -0.4700 0.0000 C 0 0 0 0 0 0 -2.8700 0.0000 0.0000 C 0 0 0 0 0 0 -0.4100 -1.4200 0.0000 O 0 0 0 0 0 0 -0.4100 0.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 8 1 0 2 13 1 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 2 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 1 0 M END > (5385) L159204 > (5385) C7H10N2O4 > (5385) 186.16748046875 > (5385) > (5385) 68 > (5385) A > (5385) 5 > (5385) MyriaScreenII > (5385) http://myriascreen.com/ > (5385) N1C(C(NC1=O)=O)(C(OCC)=O)C > (5385) ethyl 4-methyl-2,5-dioxo-1,3-diazolidine-4-carboxylate > (5385) 6 > (5385) 4 > (5385) 3 > (5385) -2.23828792572021 > (5385) -1.098597407341 > (5385) 4 > (5385) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.8400 0.4800 0.0000 N 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 1.9400 0.0000 N 0 0 0 0 0 0 1.6800 1.9400 0.0000 N 0 0 0 0 0 0 1.6700 0.9700 0.0000 N 0 0 0 0 0 0 -0.8400 2.4200 0.0000 C 0 0 0 0 0 0 -1.6800 1.9400 0.0000 C 0 0 0 0 0 0 -2.5200 2.4200 0.0000 C 0 0 0 0 0 0 -3.3500 1.9400 0.0000 C 0 0 0 0 0 0 -3.3500 0.9700 0.0000 C 0 0 0 0 0 0 -2.5200 0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 0.4800 0.0000 N 0 0 0 0 0 0 0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 1.6800 -1.9400 0.0000 C 0 0 0 0 0 0 2.5200 -2.4200 0.0000 C 0 0 0 0 0 0 3.3500 -1.9400 0.0000 C 0 0 0 0 0 0 3.3500 -0.9700 0.0000 C 0 0 0 0 0 0 2.5200 -0.4800 0.0000 C 0 0 0 0 0 0 3.0000 1.4100 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 1 0 2 13 2 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (5386) L159298 > (5386) C15H16ClN5 > (5386) 301.778442382813 > (5386) > (5386) 68 > (5386) B > (5386) 5 > (5386) MyriaScreenII > (5386) http://myriascreen.com/ > (5386) n1(c(n(nn1)Cc1ccccc1)=N)Cc1ccccc1.Cl > (5386) 1,4-bisbenzyl-1,2,3,4-tetraazolin-5-imine, chloride > (5386) 5 > (5386) 4 > (5386) 2 > (5386) -4.4464430809021 > (5386) 3.8052670955658 > (5386) 0 > (5386) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -0.8600 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8600 -1.7500 0.0000 C 0 0 0 0 0 0 0.0100 -2.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 0.0100 -0.2500 0.0000 C 0 0 0 0 0 0 0.0100 0.7500 0.0000 O 0 0 0 0 0 0 -0.8600 1.2500 0.0000 C 0 0 0 0 0 0 -1.7200 0.7500 0.0000 C 0 0 0 0 0 0 -2.5900 1.2500 0.0000 N 0 0 0 0 0 0 -3.4600 0.7500 0.0000 C 0 0 0 0 0 0 -2.5900 2.2500 0.0000 C 0 0 0 0 0 0 1.7400 -0.2500 0.0000 C 0 0 0 0 0 0 2.6100 -0.7500 0.0000 C 0 0 0 0 0 0 2.6100 -1.7500 0.0000 C 0 0 0 0 0 0 1.7400 -2.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.3400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 16 1 0 5 6 2 0 5 13 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (5387) L159476 > (5387) C14H18ClNO > (5387) 251.755752563477 > (5387) > (5387) 68 > (5387) C > (5387) 5 > (5387) MyriaScreenII > (5387) http://myriascreen.com/ > (5387) c1ccc2c(c1OCCN(C)C)cccc2.Cl > (5387) dimethyl(2-naphthyloxyethyl)amine, chloride > (5387) 2 > (5387) 4 > (5387) 3 > (5387) -4.56154823303223 > (5387) 4.43402671813965 > (5387) 1 > (5387) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.5000 0.4800 0.0000 N 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 N 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 1.9300 0.0000 O 0 0 0 0 0 0 0.8300 0.4800 0.0000 N 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 N 0 0 0 0 0 0 1.6700 -0.9600 0.0000 O 0 0 0 0 0 0 2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 3.3400 -0.9600 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 1.6700 0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 -1.9300 0.0000 C 0 0 0 0 0 0 -3.3400 -0.9600 0.0000 O 0 0 0 0 0 0 -3.3400 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 3 16 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 M END > (5388) L159654 > (5388) C11H16N4O3 > (5388) 252.273193359375 > (5388) > (5388) 68 > (5388) D > (5388) 5 > (5388) MyriaScreenII > (5388) http://myriascreen.com/ > (5388) n1(c(n(c2c(c1=O)n(c(n2)OC(C)C)C)C)=O)C > (5388) 1,3,7-trimethyl-8-(methylethoxy)-1,3,7-trihydropurine-2,6-dione > (5388) 7 > (5388) 4 > (5388) 2 > (5388) -3.33227276802063 > (5388) 0.653897285461426 > (5388) 3 > (5388) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -3.9700 1.1400 0.0000 O 0 0 0 0 0 0 -4.7600 1.6000 0.0000 C 0 0 0 0 0 0 -5.5500 1.1500 0.0000 C 0 0 0 0 0 0 -4.7600 -0.2300 0.0000 C 0 0 0 0 0 0 -3.9700 0.2300 0.0000 C 0 0 0 0 0 0 -3.1800 -0.2300 0.0000 C 0 0 0 0 0 0 -3.1800 -1.1500 0.0000 C 0 0 0 0 0 0 -3.1800 0.6900 0.0000 C 0 0 0 0 0 0 -2.3800 0.2300 0.0000 C 0 0 0 0 0 0 -1.5900 -0.2300 0.0000 O 0 0 0 0 0 0 -0.8000 0.2300 0.0000 C 0 0 0 0 0 0 -0.8000 1.1400 0.0000 C 0 0 0 0 0 0 -2.3800 1.1400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2300 0.0000 C 0 0 0 0 0 0 0.0000 -1.1500 0.0000 C 0 0 0 0 0 0 0.0000 0.6900 0.0000 C 0 0 0 0 0 0 0.7900 0.2300 0.0000 C 0 0 0 0 0 0 1.5800 -0.2300 0.0000 O 0 0 0 0 0 0 2.3800 0.2300 0.0000 C 0 0 0 0 0 0 2.3800 1.1400 0.0000 C 0 0 0 0 0 0 0.7900 1.1400 0.0000 C 0 0 0 0 0 0 3.1700 -0.2300 0.0000 C 0 0 0 0 0 0 3.1700 -1.1500 0.0000 C 0 0 0 0 0 0 3.1700 0.6900 0.0000 C 0 0 0 0 0 0 3.9700 0.2300 0.0000 C 0 0 0 0 0 0 4.7600 -0.2300 0.0000 O 0 0 0 0 0 0 5.5500 0.2300 0.0000 C 0 0 0 0 0 0 5.5500 1.1400 0.0000 C 0 0 0 0 0 0 3.9700 1.1400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 14 16 1 0 14 17 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 22 23 1 0 22 24 1 0 22 25 1 0 25 26 1 0 25 29 2 0 26 27 1 0 27 28 2 0 28 29 1 0 M END > (5389) L159727 > (5389) C25H28O4 > (5389) 392.494934082031 > (5389) > (5389) 68 > (5389) E > (5389) 5 > (5389) MyriaScreenII > (5389) http://myriascreen.com/ > (5389) o1cccc1C(C)(C)c1oc(cc1)C(C)(C)c1oc(cc1)C(C)(C)c1occc1 > (5389) 5-(1-(2-furyl)-isopropyl)-2-{1-[5-(1-(2-furyl)-isopropyl)(2-furyl)]-isopropyl} furan > (5389) 4 > (5389) 3 > (5389) 6 > (5389) -6.73100137710571 > (5389) 9.51522636413574 > (5389) 4 > (5389) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 0.7600 1.1400 0.0000 C 0 0 0 0 0 0 0.0900 0.4700 0.0000 C 0 0 0 0 0 0 0.0900 -0.4700 0.0000 C 0 0 0 0 0 0 0.7600 -1.1400 0.0000 C 0 0 0 0 0 0 1.7000 -1.1400 0.0000 C 0 0 0 0 0 0 2.3700 -0.4700 0.0000 C 0 0 0 0 0 0 2.3700 0.4700 0.0000 C 0 0 0 0 0 0 1.7000 1.1400 0.0000 C 0 0 0 0 0 0 -0.7300 -0.9500 0.0000 O 0 0 0 0 0 0 -1.5500 -0.4700 0.0000 N 0 0 0 0 0 0 -1.5500 0.4700 0.0000 C 0 0 0 0 0 0 -2.3700 0.9500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 10 11 2 0 11 12 1 0 M END > (5390) L159808 > (5390) C10H13NO > (5390) 163.219360351563 > (5390) > (5390) 68 > (5390) F > (5390) 5 > (5390) MyriaScreenII > (5390) http://myriascreen.com/ > (5390) C1c2c(CCC=CC1)onc2C > (5390) 3-methyl-4,5,8,9-tetrahydrocycloocta[1,2-d]isoxazole > (5390) 2 > (5390) 4 > (5390) 0 > (5390) -3.69175434112549 > (5390) 3.20827507972717 > (5390) 1 > (5390) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.4200 0.0000 N 0 0 0 0 0 0 -0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 0.0000 0.0000 C 0 0 0 0 0 0 0.8200 0.0000 0.0000 C 0 0 0 0 0 0 0.8100 -0.9500 0.0000 C 0 0 0 0 0 0 1.6400 0.4700 0.0000 C 0 0 0 0 0 0 2.4600 0.0000 0.0000 O 0 0 0 0 0 0 3.2800 0.4700 0.0000 C 0 0 0 0 0 0 1.6400 1.4200 0.0000 O 0 0 0 0 0 0 -1.6400 0.4700 0.0000 C 0 0 0 0 0 0 -2.4600 0.0000 0.0000 O 0 0 0 0 0 0 -3.2800 0.4700 0.0000 C 0 0 0 0 0 0 -1.6400 1.4200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 9 2 0 7 8 1 0 10 11 1 0 10 13 2 0 11 12 1 0 M END > (5391) L160016 > (5391) C8H9NO4 > (5391) 183.163803100586 > (5391) > (5391) 68 > (5391) G > (5391) 5 > (5391) MyriaScreenII > (5391) http://myriascreen.com/ > (5391) [nH]1cc(c(c1)C(OC)=O)C(OC)=O > (5391) methyl 4-(methoxycarbonyl)pyrrole-3-carboxylate > (5391) 5 > (5391) 4 > (5391) 4 > (5391) -2.8848671913147 > (5391) 0.771391749382019 > (5391) 4 > (5391) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.6600 0.0000 N 0 0 0 0 0 0 -0.7700 -0.2200 0.0000 C 0 0 0 0 0 0 -0.7700 0.6600 0.0000 C 0 0 0 0 0 0 0.7700 0.6600 0.0000 C 0 0 0 0 0 0 0.7600 -0.2200 0.0000 C 0 0 0 0 0 0 1.6500 -0.2200 0.0000 C 0 0 0 0 0 0 2.4200 -0.6600 0.0000 N 0 0 0 0 0 0 3.1800 -0.2200 0.0000 C 0 0 0 0 0 0 3.1800 0.6600 0.0000 C 0 0 0 0 0 0 1.6500 0.6600 0.0000 C 0 0 0 0 0 0 -1.6500 -0.2200 0.0000 C 0 0 0 0 0 0 -2.4200 0.2200 0.0000 N 0 0 0 0 0 0 -3.1800 -0.2200 0.0000 C 0 0 0 0 0 0 -3.1800 -1.1100 0.0000 C 0 0 0 0 0 0 -1.6500 -1.1100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (5392) L160032 > (5392) C12H15N3 > (5392) 201.27131652832 > (5392) > (5392) 68 > (5392) H > (5392) 5 > (5392) MyriaScreenII > (5392) http://myriascreen.com/ > (5392) N1C(CCC1c1[nH]ccc1)c1[nH]ccc1 > (5392) 2-(5-pyrrol-2-ylpyrrolidin-2-yl)pyrrole > (5392) 3 > (5392) 4 > (5392) 2 > (5392) -3.29409861564636 > (5392) 1.93091332912445 > (5392) 0 > (5392) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 22 0 0 0 0 0 0 0 0999 V2000 -2.4400 -0.3400 0.0000 N 0 0 0 0 0 0 -3.2500 0.1300 0.0000 C 0 0 0 0 0 0 -3.2500 1.0700 0.0000 C 0 0 0 0 0 0 -1.6300 1.0700 0.0000 C 0 0 0 0 0 0 -1.6300 0.1300 0.0000 C 0 0 0 0 0 0 -0.8200 -0.3400 0.0000 C 0 0 0 0 0 0 0.0000 0.1300 0.0000 C 0 0 0 0 0 0 0.8100 -0.3500 0.0000 C 0 0 0 0 0 0 1.6300 0.1200 0.0000 C 0 0 0 0 0 0 2.4400 -0.3500 0.0000 N 0 0 0 0 0 0 3.2500 0.1200 0.0000 C 0 0 0 0 0 0 3.2500 1.0600 0.0000 C 0 0 0 0 0 0 1.6300 1.0600 0.0000 C 0 0 0 0 0 0 0.8100 1.5300 0.0000 C 0 0 0 0 0 0 4.0700 1.5300 0.0000 C 0 0 0 0 0 0 4.8800 1.0600 0.0000 C 0 0 0 0 0 0 4.0700 -0.3500 0.0000 C 0 0 0 0 0 0 -0.8100 1.5400 0.0000 C 0 0 0 0 0 0 -4.0700 1.5400 0.0000 C 0 0 0 0 0 0 -4.8800 1.0700 0.0000 C 0 0 0 0 0 0 -4.0700 -0.3400 0.0000 C 0 0 0 0 0 0 -4.0000 2.1700 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 21 1 0 3 4 1 0 3 19 1 0 4 5 2 0 4 18 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 13 1 0 10 11 2 0 11 12 1 0 11 17 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 1 0 19 20 1 0 M CHG 2 10 1 22 -1 M END > (5393) L160121 > (5393) C19H27BrN2 > (5393) 363.340850830078 > (5393) > (5393) 68 > (5393) A > (5393) 6 > (5393) MyriaScreenII > (5393) http://myriascreen.com/ > (5393) [nH]1c(c(c(c1/C=C\C=C1/[NH+]=C(C(=C1C)CC)C)C)CC)C.[Br-] > (5393) 2-[(2E)-3-(4-ethyl-3,5-dimethylpyrrol-2-yl)prop-2-enylidene]-4-ethyl-3,5-dimet hylpyrrole, bromide > (5393) 2 > (5393) 3 > (5393) 4 > (5393) -4.98220062255859 > (5393) 7.16779565811157 > (5393) 0 > (5393) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -2.1100 1.1800 0.0000 C 0 0 0 0 0 0 -3.1100 1.1800 0.0000 C 0 0 0 0 0 0 -3.6100 0.3200 0.0000 C 0 0 0 0 0 0 -3.1100 -0.5500 0.0000 C 0 0 0 0 0 0 -2.1100 -0.5500 0.0000 C 0 0 0 0 0 0 -1.6100 0.3200 0.0000 C 0 0 0 0 0 0 -0.6100 0.3200 0.0000 C 0 0 0 0 0 0 -0.1100 -0.5500 0.0000 C 0 0 0 0 0 0 0.8900 -0.5500 0.0000 C 0 0 0 0 0 0 1.3900 0.3200 0.0000 C 0 0 0 0 0 0 0.8900 1.1800 0.0000 C 0 0 0 0 0 0 -0.1100 1.1800 0.0000 C 0 0 0 0 0 0 2.0900 1.0200 0.0000 O 0 0 0 0 0 0 2.2500 -0.1800 0.0000 S 0 0 0 0 0 0 3.2500 -0.1800 0.0000 O 0 0 0 0 0 0 2.2500 -1.1800 0.0000 O 0 0 0 0 0 0 2.7500 0.6800 0.0000 O 0 0 0 0 0 0 3.6100 -1.1800 0.0000 Na 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 10 14 1 0 11 12 1 0 14 15 1 0 14 16 2 0 14 17 2 0 M CHG 2 15 -1 18 1 M END > (5394) L161152 > (5394) C12H21NaO4S > (5394) 284.352111816406 > (5394) > (5394) 68 > (5394) B > (5394) 6 > (5394) MyriaScreenII > (5394) http://myriascreen.com/ > (5394) C1CCCCC1C1CCC(CC1)(O)S([O-])(=O)=O.[Na+] > (5394) 4-cyclohexyl-1-hydroxycyclohexanesulfonic acid, sodium salt > (5394) 4 > (5394) > (5394) 2 > (5394) 2 > (5394) > (5394) 4 > (5394) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 1.4500 0.0000 N 0 0 0 0 0 0 0.8400 1.4500 0.0000 N 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 1.6700 0.0000 0.0000 C 0 0 0 0 0 0 1.6700 -0.9700 0.0000 C 0 0 0 0 0 0 2.5100 -1.4500 0.0000 C 0 0 0 0 0 0 3.3500 -0.9700 0.0000 C 0 0 0 0 0 0 3.3500 0.0000 0.0000 C 0 0 0 0 0 0 2.5100 0.4800 0.0000 N 0 0 0 0 0 0 4.1800 0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 0.0000 0.0000 C 0 0 0 0 0 0 -2.5100 0.4800 0.0000 N 0 0 0 0 0 0 -3.3400 0.0000 0.0000 C 0 0 0 0 0 0 -3.3400 -0.9700 0.0000 C 0 0 0 0 0 0 -2.5100 -1.4500 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9700 0.0000 C 0 0 0 0 0 0 -4.1800 0.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 13 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 M END > (5395) L161551 > (5395) C14H12N4S > (5395) 268.342254638672 > (5395) > (5395) 68 > (5395) C > (5395) 6 > (5395) MyriaScreenII > (5395) http://myriascreen.com/ > (5395) s1c(nnc1c1cccc(n1)C)c1nc(ccc1)C > (5395) 2,5-bis(6-methyl-2-pyridyl)-1,3,4-thiadiazole > (5395) 4 > (5395) 4 > (5395) 2 > (5395) -4.07821798324585 > (5395) 2.77063131332397 > (5395) 0 > (5395) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 1.4800 0.0000 0.0000 N 0 0 0 0 0 0 0.6400 0.4800 0.0000 C 0 0 0 0 0 0 0.6400 1.4500 0.0000 N 0 0 0 0 0 0 2.3200 1.4500 0.0000 N 0 0 0 0 0 0 2.3100 0.4800 0.0000 N 0 0 0 0 0 0 -0.2000 1.9400 0.0000 C 0 0 0 0 0 0 -1.0400 1.4500 0.0000 C 0 0 0 0 0 0 -1.8800 1.9400 0.0000 C 0 0 0 0 0 0 -2.7200 1.4500 0.0000 C 0 0 0 0 0 0 -2.7200 0.4800 0.0000 C 0 0 0 0 0 0 -1.8800 0.0000 0.0000 C 0 0 0 0 0 0 -1.0400 0.4800 0.0000 C 0 0 0 0 0 0 -3.5600 0.0000 0.0000 Cl 0 0 0 0 0 0 -1.8800 2.9100 0.0000 Cl 0 0 0 0 0 0 -0.2000 0.0000 0.0000 N 0 0 0 0 0 0 1.4800 -0.9700 0.0000 C 0 0 0 0 0 0 0.6400 -1.4500 0.0000 C 0 0 0 0 0 0 0.6400 -2.4200 0.0000 C 0 0 0 0 0 0 1.4800 -2.9100 0.0000 C 0 0 0 0 0 0 2.3200 -2.4200 0.0000 C 0 0 0 0 0 0 2.3200 -1.4500 0.0000 C 0 0 0 0 0 0 3.5600 -0.3000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 1 0 2 15 2 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (5396) L161799 > (5396) C14H18Cl3N5 > (5396) 362.688720703125 > (5396) > (5396) 68 > (5396) D > (5396) 6 > (5396) MyriaScreenII > (5396) http://myriascreen.com/ > (5396) n1(c(n(nn1)Cc1c(cc(cc1)Cl)Cl)=N)C1CCCCC1.Cl > (5396) 4-[(2,4-dichlorophenyl)methyl]-1-cyclohexyl-1,2,3,4-tetraazolin-5-imine, chlor ide > (5396) 5 > (5396) 4 > (5396) 3 > (5396) -4.91391754150391 > (5396) 4.98115110397339 > (5396) 0 > (5396) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 1.2600 -0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.2100 0.0000 N 0 0 0 0 0 0 2.1000 1.2100 0.0000 N 0 0 0 0 0 0 2.0900 0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 1.7000 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 1.7000 0.0000 C 0 0 0 0 0 0 -2.1000 2.6700 0.0000 C 0 0 0 0 0 0 -2.9400 3.1500 0.0000 C 0 0 0 0 0 0 -3.7800 2.6700 0.0000 C 0 0 0 0 0 0 -3.7800 1.7000 0.0000 C 0 0 0 0 0 0 -2.9400 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 2.1000 -2.6700 0.0000 C 0 0 0 0 0 0 2.9400 -3.1500 0.0000 C 0 0 0 0 0 0 3.7800 -2.6700 0.0000 C 0 0 0 0 0 0 3.7800 -1.7000 0.0000 C 0 0 0 0 0 0 2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 -1.9000 -0.3400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (5397) L161837 > (5397) C16H24ClN5 > (5397) 321.852966308594 > (5397) > (5397) 68 > (5397) E > (5397) 6 > (5397) MyriaScreenII > (5397) http://myriascreen.com/ > (5397) n1(c(n(nn1)CCC1CCCCC1)=N)Cc1ccccc1.Cl > (5397) 4-(2-cyclohexylethyl)-1-benzyl-1,2,3,4-tetraazolin-5-imine, chloride > (5397) 5 > (5397) 4 > (5397) 4 > (5397) -4.91644906997681 > (5397) 4.98341989517212 > (5397) 0 > (5397) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.4200 1.2000 0.0000 N 0 0 0 0 0 0 -1.2500 0.7200 0.0000 C 0 0 0 0 0 0 -1.2500 -0.2400 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 0.4100 0.7200 0.0000 C 0 0 0 0 0 0 1.2400 1.2000 0.0000 C 0 0 0 0 0 0 2.0800 0.7200 0.0000 C 0 0 0 0 0 0 1.2400 2.1600 0.0000 O 0 0 0 0 0 0 1.2500 -0.7200 0.0000 C 0 0 0 0 0 0 2.0800 -0.2400 0.0000 O 0 0 0 0 0 0 2.9100 -0.7200 0.0000 C 0 0 0 0 0 0 2.9100 -1.6800 0.0000 C 0 0 0 0 0 0 2.0800 -2.1600 0.0000 C 0 0 0 0 0 0 1.2500 -1.6800 0.0000 C 0 0 0 0 0 0 -2.0800 1.2000 0.0000 C 0 0 0 0 0 0 -2.0800 2.1600 0.0000 C 0 0 0 0 0 0 -2.9100 0.7200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 2 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 15 17 2 0 M END > (5398) L162256 > (5398) C11H15N3O3 > (5398) 237.258514404297 > (5398) > (5398) 68 > (5398) F > (5398) 6 > (5398) MyriaScreenII > (5398) http://myriascreen.com/ > (5398) n1c(nn(c1C(C)=O)C1OCCCC1)C(C)=O > (5398) 1-(2H-3,4,5,6-tetrahydropyran-2-yl)-3,5-diacetyl-1,2,4-triazole > (5398) 6 > (5398) 4 > (5398) 3 > (5398) -2.80574131011963 > (5398) -0.730259299278259 > (5398) 3 > (5398) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.6400 0.4700 0.0000 C 0 0 0 0 0 0 -1.6400 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 C 0 0 0 0 0 0 0.8200 0.9500 0.0000 C 0 0 0 0 0 0 1.6400 0.4700 0.0000 C 0 0 0 0 0 0 1.6400 -0.4700 0.0000 C 0 0 0 0 0 0 2.4600 -0.9500 0.0000 C 0 0 0 0 0 0 3.2900 -0.4700 0.0000 C 0 0 0 0 0 0 3.2900 0.4700 0.0000 C 0 0 0 0 0 0 2.4600 0.9500 0.0000 C 0 0 0 0 0 0 4.1100 0.9500 0.0000 N 0 0 0 0 0 0 4.9300 0.4700 0.0000 O 0 0 0 0 0 0 4.1100 1.9000 0.0000 O 0 0 0 0 0 0 0.8200 1.9000 0.0000 O 0 0 0 0 0 0 -0.8200 -1.9000 0.0000 O 0 0 0 0 0 0 -2.4600 -0.9500 0.0000 C 0 0 0 0 0 0 -3.2900 -0.4700 0.0000 C 0 0 0 0 0 0 -3.2900 0.4700 0.0000 C 0 0 0 0 0 0 -2.4600 0.9500 0.0000 C 0 0 0 0 0 0 -4.1100 -0.9500 0.0000 N 0 0 0 0 0 0 -4.9300 -0.4700 0.0000 O 0 0 0 0 0 0 -4.1100 -1.9000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 17 2 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 6 16 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 15 2 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 2 0 22 24 1 0 M CHG 4 13 1 14 -1 22 1 24 -1 M END > (5399) L162442 > (5399) C16H8N2O6 > (5399) 324.249389648438 > (5399) > (5399) 68 > (5399) G > (5399) 6 > (5399) MyriaScreenII > (5399) http://myriascreen.com/ > (5399) c12c(C(C3C2C(c2c3ccc(c2)[N+]([O-])=O)=O)=O)cc(cc1)[N+](=O)[O-] > (5399) 2,7-dinitroindano[2,1-a]indane-5,10-dione > (5399) 8 > (5399) 4 > (5399) 0 > (5399) -3.93329215049744 > (5399) 2.19687724113464 > (5399) 6 > (5399) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.2900 -1.2700 0.0000 C 0 0 0 0 0 0 -0.5500 -0.7800 0.0000 C 0 0 0 0 0 0 -0.5500 0.2000 0.0000 C 0 0 0 0 0 0 1.1400 0.2000 0.0000 C 0 0 0 0 0 0 1.1300 -0.7800 0.0000 C 0 0 0 0 0 0 1.6200 1.0400 0.0000 C 0 0 0 0 0 0 2.6000 1.0400 0.0000 C 0 0 0 0 0 0 3.0800 1.8800 0.0000 C 0 0 0 0 0 0 2.6000 2.7300 0.0000 C 0 0 0 0 0 0 1.6200 2.7300 0.0000 C 0 0 0 0 0 0 1.1400 1.8800 0.0000 C 0 0 0 0 0 0 0.8800 1.1400 0.0000 O 0 0 0 0 0 0 -1.0400 1.0400 0.0000 C 0 0 0 0 0 0 -0.5500 1.8800 0.0000 C 0 0 0 0 0 0 -1.0400 2.7300 0.0000 C 0 0 0 0 0 0 -2.0100 2.7300 0.0000 C 0 0 0 0 0 0 -2.5000 1.8800 0.0000 C 0 0 0 0 0 0 -2.0100 1.0400 0.0000 C 0 0 0 0 0 0 -0.0700 1.0400 0.0000 O 0 0 0 0 0 0 -1.4000 -1.2700 0.0000 C 0 0 0 0 0 0 -1.4000 -2.2400 0.0000 C 0 0 0 0 0 0 -2.2400 -2.7300 0.0000 C 0 0 0 0 0 0 -3.0900 -2.2400 0.0000 C 0 0 0 0 0 0 -3.0800 -1.2700 0.0000 C 0 0 0 0 0 0 -2.2400 -0.7800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 13 1 0 3 19 1 0 4 5 1 0 4 6 1 0 4 12 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (5400) L162809 > (5400) C23H22O2 > (5400) 330.426483154297 > (5400) > (5400) 68 > (5400) H > (5400) 6 > (5400) MyriaScreenII > (5400) http://myriascreen.com/ > (5400) C1C(C(C(C1)(c1ccccc1)O)(c1ccccc1)O)c1ccccc1 > (5400) 1,2,3-triphenylcyclopentane-1,2-diol > (5400) 2 > (5400) 3 > (5400) 2 > (5400) -5.39618158340454 > (5400) 6.34274864196777 > (5400) 2 > (5400) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.7500 2.1600 0.0000 C 0 0 0 0 0 0 0.2600 2.1600 0.0000 C 0 0 0 0 0 0 0.7500 3.0400 0.0000 O 0 0 0 0 0 0 0.7500 1.3100 0.0000 N 0 0 0 0 0 0 1.7500 1.3100 0.0000 C 0 0 0 0 0 0 2.2500 0.4400 0.0000 C 0 0 0 0 0 0 1.7500 -0.4200 0.0000 N 0 0 0 0 0 0 2.2500 -1.2800 0.0000 C 0 0 0 0 0 0 1.7500 -2.1500 0.0000 C 0 0 0 0 0 0 2.2500 -3.0200 0.0000 C 0 0 0 0 0 0 3.2600 -3.0200 0.0000 C 0 0 0 0 0 0 3.7500 -2.1500 0.0000 C 0 0 0 0 0 0 3.2600 -1.2800 0.0000 C 0 0 0 0 0 0 3.7500 -3.8900 0.0000 F 0 0 0 0 0 0 0.7500 -0.4200 0.0000 C 0 0 0 0 0 0 0.2600 0.4400 0.0000 C 0 0 0 0 0 0 -1.2500 1.3100 0.0000 C 0 0 0 0 0 0 -2.2500 1.3100 0.0000 C 0 0 0 0 0 0 -2.7500 2.1600 0.0000 C 0 0 0 0 0 0 -2.2500 3.0300 0.0000 C 0 0 0 0 0 0 -1.2500 3.0300 0.0000 C 0 0 0 0 0 0 -0.7500 3.8900 0.0000 Cl 0 0 0 0 0 0 -2.7500 0.4400 0.0000 N 0 0 0 0 0 0 -2.2500 -0.4400 0.0000 O 0 0 0 0 0 0 -3.7500 0.4200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 21 2 0 2 3 2 0 2 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 1 0 17 18 2 0 18 19 1 0 18 23 1 0 19 20 2 0 20 21 1 0 21 22 1 0 23 24 2 0 23 25 1 0 M CHG 2 23 1 25 -1 M END > (5401) ST010779 > (5401) C17H15ClFN3O3 > (5401) 363.775634765625 > (5401) > (5401) 68 > (5401) A > (5401) 7 > (5401) MyriaScreenII > (5401) http://myriascreen.com/ > (5401) c1(C(N2CCN(CC2)c2ccc(F)cc2)=O)cc([N+]([O-])=O)ccc1Cl > (5401) 2-chloro-5-nitrophenyl 4-(4-fluorophenyl)piperazinyl ketone > (5401) 6 > (5401) 4 > (5401) 1 > (5401) -4.74857950210571 > (5401) 4.04856777191162 > (5401) 3 > (5401) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 3.7000 -1.1500 0.0000 C 0 0 0 0 0 0 3.4800 -0.1600 0.0000 C 0 0 0 0 0 0 2.5200 0.1300 0.0000 C 0 0 0 0 0 0 1.8000 -0.5400 0.0000 C 0 0 0 0 0 0 2.0100 -1.5100 0.0000 C 0 0 0 0 0 0 2.9500 -1.8200 0.0000 C 0 0 0 0 0 0 1.1600 -2.0300 0.0000 N 0 0 0 0 0 0 0.4100 -1.3600 0.0000 N 0 0 0 0 0 0 0.8200 -0.4300 0.0000 N 0 0 0 0 0 0 0.3100 0.4300 0.0000 C 0 0 0 0 0 0 -0.7000 0.4300 0.0000 C 0 0 0 0 0 0 -1.1900 -0.4300 0.0000 C 0 0 0 0 0 0 -2.1900 -0.4300 0.0000 C 0 0 0 0 0 0 -2.6900 0.4300 0.0000 C 0 0 0 0 0 0 -2.2000 1.3000 0.0000 C 0 0 0 0 0 0 -1.1900 1.3000 0.0000 C 0 0 0 0 0 0 -0.7000 2.1700 0.0000 Cl 0 0 0 0 0 0 -2.7000 -1.3000 0.0000 N 0 0 0 0 0 0 -2.2000 -2.1700 0.0000 O 0 0 0 0 0 0 -3.7000 -1.3000 0.0000 O 0 0 0 0 0 0 0.8200 1.3100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 21 2 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 13 18 1 0 14 15 2 0 15 16 1 0 16 17 1 0 18 19 2 0 18 20 1 0 M CHG 2 18 1 20 -1 M END > (5402) ST010781 > (5402) C13H7ClN4O3 > (5402) 302.676452636719 > (5402) > (5402) 68 > (5402) B > (5402) 7 > (5402) MyriaScreenII > (5402) http://myriascreen.com/ > (5402) c1ccc2n(nnc2c1)C(c1cc([N+]([O-])=O)ccc1Cl)=O > (5402) benzotriazolyl 2-chloro-5-nitrophenyl ketone > (5402) 7 > (5402) 4 > (5402) 1 > (5402) -3.97669911384583 > (5402) 2.42122054100037 > (5402) 3 > (5402) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0500 0.6600 0.0000 C 0 0 0 0 0 0 0.9600 0.6600 0.0000 C 0 0 0 0 0 0 1.4500 1.5100 0.0000 O 0 0 0 0 0 0 1.4500 -0.2100 0.0000 N 0 0 0 0 0 0 0.8500 -1.0400 0.0000 C 0 0 0 0 0 0 0.9700 -1.9100 0.0000 C 0 0 0 0 0 0 1.8800 -2.3800 0.0000 C 0 0 0 0 0 0 2.8300 -1.9100 0.0000 C 0 0 0 0 0 0 3.0500 -0.8500 0.0000 C 0 0 0 0 0 0 2.3600 -0.1100 0.0000 C 0 0 0 0 0 0 -0.5500 -0.2100 0.0000 C 0 0 0 0 0 0 -1.5500 -0.2100 0.0000 C 0 0 0 0 0 0 -2.0500 0.6400 0.0000 C 0 0 0 0 0 0 -1.5500 1.5100 0.0000 C 0 0 0 0 0 0 -0.5500 1.5100 0.0000 C 0 0 0 0 0 0 -0.0500 2.3800 0.0000 Cl 0 0 0 0 0 0 -2.0500 -1.0800 0.0000 N 0 0 0 0 0 0 -1.5500 -1.9600 0.0000 O 0 0 0 0 0 0 -3.0500 -1.0800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 15 2 0 2 3 2 0 2 4 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 2 0 12 13 1 0 12 17 1 0 13 14 2 0 14 15 1 0 15 16 1 0 17 18 2 0 17 19 1 0 M CHG 2 17 1 19 -1 M END > (5403) ST010785 > (5403) C13H15ClN2O3 > (5403) 282.726470947266 > (5403) > (5403) 68 > (5403) C > (5403) 7 > (5403) MyriaScreenII > (5403) http://myriascreen.com/ > (5403) c1(C(N2CCCCCC2)=O)cc([N+]([O-])=O)ccc1Cl > (5403) azaperhydroepinyl 2-chloro-5-nitrophenyl ketone > (5403) 5 > (5403) 4 > (5403) 1 > (5403) -4.28523826599121 > (5403) 3.68454837799072 > (5403) 3 > (5403) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 3.5000 -1.2900 0.0000 C 0 0 0 0 0 0 2.5000 -1.2900 0.0000 C 0 0 0 0 0 0 2.0000 -0.4200 0.0000 C 0 0 0 0 0 0 1.0100 -0.4300 0.0000 N 0 0 0 0 0 0 0.5000 0.4300 0.0000 C 0 0 0 0 0 0 -0.5000 0.4300 0.0000 C 0 0 0 0 0 0 -0.9900 1.3000 0.0000 C 0 0 0 0 0 0 -1.9900 1.3000 0.0000 C 0 0 0 0 0 0 -2.4900 0.4300 0.0000 C 0 0 0 0 0 0 -1.9900 -0.4300 0.0000 C 0 0 0 0 0 0 -0.9900 -0.4300 0.0000 C 0 0 0 0 0 0 -3.5000 0.4300 0.0000 Cl 0 0 0 0 0 0 -2.5000 2.1500 0.0000 N 0 0 0 0 0 0 -3.5000 2.1500 0.0000 O 0 0 0 0 0 0 -2.0100 3.0300 0.0000 O 0 0 0 0 0 0 1.0100 1.3100 0.0000 O 0 0 0 0 0 0 0.5000 -1.3000 0.0000 C 0 0 0 0 0 0 1.0100 -2.1600 0.0000 C 0 0 0 0 0 0 0.5200 -3.0300 0.0000 C 0 0 0 0 0 0 2.0100 -2.1600 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 17 1 0 5 6 1 0 5 16 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 2 0 13 15 1 0 17 18 1 0 18 19 1 0 18 20 1 0 M CHG 2 13 1 15 -1 M END > (5404) ST010870 > (5404) C14H17ClN2O3 > (5404) 296.753356933594 > (5404) > (5404) 68 > (5404) D > (5404) 7 > (5404) MyriaScreenII > (5404) http://myriascreen.com/ > (5404) CC1CN(C(c2cc([N+]([O-])=O)c(cc2)Cl)=O)CC(C)C1 > (5404) 3,5-dimethylpiperidyl 4-chloro-3-nitrophenyl ketone > (5404) 5 > (5404) 4 > (5404) 1 > (5404) -4.4815354347229 > (5404) 4.06630611419678 > (5404) 3 > (5404) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -4.2700 2.0800 0.0000 C 0 0 0 0 0 0 -3.7700 2.9500 0.0000 C 0 0 0 0 0 0 -2.7600 2.9500 0.0000 C 0 0 0 0 0 0 -2.2600 2.0800 0.0000 C 0 0 0 0 0 0 -2.7600 1.2300 0.0000 C 0 0 0 0 0 0 -3.7700 1.2300 0.0000 C 0 0 0 0 0 0 -1.2600 2.0800 0.0000 S 0 0 0 0 0 0 -1.2600 1.0900 0.0000 O 0 0 0 0 0 0 -1.2600 3.1000 0.0000 O 0 0 0 0 0 0 -0.2600 2.0800 0.0000 N 0 0 0 0 0 0 0.2400 1.2300 0.0000 N 0 0 0 0 0 0 1.2400 1.2400 0.0000 C 0 0 0 0 0 0 1.7400 0.3800 0.0000 C 0 0 0 0 0 0 1.2400 -0.5000 0.0000 C 0 0 0 0 0 0 1.7500 -1.3600 0.0000 C 0 0 0 0 0 0 2.7600 -1.3600 0.0000 C 0 0 0 0 0 0 3.2500 -0.4900 0.0000 C 0 0 0 0 0 0 2.7500 0.3800 0.0000 C 0 0 0 0 0 0 3.2600 -2.2300 0.0000 N 0 0 0 0 0 0 4.2700 -2.2300 0.0000 O 0 0 0 0 0 0 2.7800 -3.1000 0.0000 O 0 0 0 0 0 0 1.7400 2.1000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 22 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 2 0 19 21 1 0 M CHG 2 19 1 21 -1 M END > (5405) ST010904 > (5405) C13H11N3O5S > (5405) 321.313568115234 > (5405) > (5405) 68 > (5405) E > (5405) 7 > (5405) MyriaScreenII > (5405) http://myriascreen.com/ > (5405) c1ccc(S(NNC(c2ccc([N+]([O-])=O)cc2)=O)(=O)=O)cc1 > (5405) (4-nitrophenyl)-N-[(phenylsulfonyl)amino]carboxamide > (5405) 8 > (5405) 4 > (5405) 1 > (5405) -3.44161295890808 > (5405) 1.2408903837204 > (5405) 5 > (5405) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -5.7400 0.0000 0.0000 C 0 0 0 0 0 0 -4.7400 0.0000 0.0000 C 0 0 0 0 0 0 -4.2600 0.8600 0.0000 C 0 0 0 0 0 0 -3.2400 0.8600 0.0000 C 0 0 0 0 0 0 -2.7600 0.0000 0.0000 C 0 0 0 0 0 0 -3.2400 -0.8600 0.0000 C 0 0 0 0 0 0 -4.2400 -0.8600 0.0000 C 0 0 0 0 0 0 -1.7400 0.0000 0.0000 S 0 0 0 0 0 0 -1.7400 1.0000 0.0000 O 0 0 0 0 0 0 -1.7400 -1.0000 0.0000 O 0 0 0 0 0 0 -0.7600 0.0100 0.0000 N 0 0 0 0 0 0 -0.2600 0.8800 0.0000 C 0 0 0 0 0 0 0.7400 0.8800 0.0000 C 0 0 0 0 0 0 1.2400 0.0100 0.0000 N 0 0 0 0 0 0 2.2400 0.0200 0.0000 C 0 0 0 0 0 0 2.7400 0.8800 0.0000 C 0 0 0 0 0 0 3.7300 0.9000 0.0000 C 0 0 0 0 0 0 4.2400 0.0200 0.0000 C 0 0 0 0 0 0 3.7400 -0.8500 0.0000 C 0 0 0 0 0 0 2.7400 -0.8500 0.0000 C 0 0 0 0 0 0 5.2300 0.0300 0.0000 N 0 0 0 0 0 0 5.7400 0.9000 0.0000 O 0 0 0 0 0 0 5.7400 -0.8400 0.0000 O 0 0 0 0 0 0 0.7500 -0.8500 0.0000 C 0 0 0 0 0 0 -0.2400 -0.8600 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 11 25 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 24 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 21 22 2 0 21 23 1 0 24 25 1 0 M CHG 2 21 1 23 -1 M END > (5406) ST010915 > (5406) C17H19N3O4S > (5406) 361.421691894531 > (5406) > (5406) 68 > (5406) F > (5406) 7 > (5406) MyriaScreenII > (5406) http://myriascreen.com/ > (5406) Cc1ccc(S(N2CCN(CC2)c2ccc([N+]([O-])=O)cc2)(=O)=O)cc1 > (5406) 4-[(4-methylphenyl)sulfonyl]-1-(4-nitrophenyl)piperazine > (5406) 7 > (5406) 4 > (5406) 0 > (5406) -4.7114315032959 > (5406) 3.63655638694763 > (5406) 4 > (5406) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.2500 -2.6000 0.0000 C 0 0 0 0 0 0 -0.7300 -1.7300 0.0000 C 0 0 0 0 0 0 -0.2500 -0.8700 0.0000 C 0 0 0 0 0 0 0.7500 -0.8700 0.0000 C 0 0 0 0 0 0 1.2500 -0.0100 0.0000 C 0 0 0 0 0 0 0.7400 0.8700 0.0000 N 0 0 0 0 0 0 1.2400 1.7300 0.0000 C 0 0 0 0 0 0 2.2400 1.7400 0.0000 C 0 0 0 0 0 0 2.7400 0.8700 0.0000 C 0 0 0 0 0 0 3.7400 0.8700 0.0000 C 0 0 0 0 0 0 4.2500 1.7400 0.0000 C 0 0 0 0 0 0 3.7400 2.6000 0.0000 C 0 0 0 0 0 0 2.7300 2.6000 0.0000 C 0 0 0 0 0 0 -0.2500 0.8500 0.0000 S 0 0 0 0 0 0 -1.2600 0.8500 0.0000 C 0 0 0 0 0 0 -1.7600 -0.0100 0.0000 C 0 0 0 0 0 0 -2.7500 -0.0100 0.0000 C 0 0 0 0 0 0 -3.2500 0.8500 0.0000 C 0 0 0 0 0 0 -2.7500 1.7200 0.0000 C 0 0 0 0 0 0 -1.7600 1.7200 0.0000 C 0 0 0 0 0 0 -4.2500 0.8500 0.0000 C 0 0 0 0 0 0 -0.2500 -0.1400 0.0000 O 0 0 0 0 0 0 -0.2500 1.8600 0.0000 O 0 0 0 0 0 0 1.2700 -1.7300 0.0000 C 0 0 0 0 0 0 0.7700 -2.6000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 25 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 24 1 0 5 6 1 0 6 7 1 0 6 14 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 14 22 2 0 14 23 2 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 24 25 2 0 M END > (5407) ST010919 > (5407) C21H21NO2S > (5407) 351.469268798828 > (5407) > (5407) 68 > (5407) G > (5407) 7 > (5407) MyriaScreenII > (5407) http://myriascreen.com/ > (5407) c1ccc(CN(S(c2ccc(cc2)C)(=O)=O)Cc2ccccc2)cc1 > (5407) bisbenzyl[(4-methylphenyl)sulfonyl]amine > (5407) 3 > (5407) 4 > (5407) 2 > (5407) -5.5021390914917 > (5407) 5.86918497085571 > (5407) 2 > (5407) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -4.9900 -0.3800 0.0000 C 0 0 0 0 0 0 -3.9800 -0.3800 0.0000 C 0 0 0 0 0 0 -3.4900 0.4800 0.0000 C 0 0 0 0 0 0 -2.4800 0.4800 0.0000 C 0 0 0 0 0 0 -1.9900 -0.3800 0.0000 C 0 0 0 0 0 0 -2.4800 -1.2400 0.0000 C 0 0 0 0 0 0 -3.4800 -1.2400 0.0000 C 0 0 0 0 0 0 -0.9900 -0.3800 0.0000 S 0 0 0 0 0 0 -0.9900 -1.3800 0.0000 O 0 0 0 0 0 0 -0.9900 0.6200 0.0000 O 0 0 0 0 0 0 0.0100 -0.3800 0.0000 N 0 0 0 0 0 0 0.5200 -1.2400 0.0000 C 0 0 0 0 0 0 1.5200 -1.2400 0.0000 C 0 0 0 0 0 0 2.0000 -0.3600 0.0000 N 0 0 0 0 0 0 2.9900 -0.3600 0.0000 C 0 0 0 0 0 0 3.4900 -1.2200 0.0000 C 0 0 0 0 0 0 4.4900 -1.2200 0.0000 C 0 0 0 0 0 0 4.9900 -0.3500 0.0000 C 0 0 0 0 0 0 4.4900 0.5100 0.0000 C 0 0 0 0 0 0 3.4800 0.5100 0.0000 C 0 0 0 0 0 0 4.9600 1.3800 0.0000 Cl 0 0 0 0 0 0 1.5000 0.5000 0.0000 C 0 0 0 0 0 0 0.4900 0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 11 23 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 22 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 22 23 1 0 M END > (5408) ST010920 > (5408) C17H19ClN2O2S > (5408) 350.868835449219 > (5408) > (5408) 68 > (5408) H > (5408) 7 > (5408) MyriaScreenII > (5408) http://myriascreen.com/ > (5408) Cc1ccc(S(N2CCN(c3cc(Cl)ccc3)CC2)(=O)=O)cc1 > (5408) 1-(3-chlorophenyl)-4-[(4-methylphenyl)sulfonyl]piperazine > (5408) 4 > (5408) 4 > (5408) 0 > (5408) -4.97710227966309 > (5408) 4.54958391189575 > (5408) 2 > (5408) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 2.5300 -1.7900 0.0000 C 0 0 0 0 0 0 1.5200 -1.7900 0.0000 C 0 0 0 0 0 0 1.0000 -0.9400 0.0000 C 0 0 0 0 0 0 1.5100 -0.0700 0.0000 C 0 0 0 0 0 0 2.5100 -0.0700 0.0000 C 0 0 0 0 0 0 3.0000 -0.9200 0.0000 C 0 0 0 0 0 0 2.9900 0.8100 0.0000 C 0 0 0 0 0 0 4.0000 0.8200 0.0000 C 0 0 0 0 0 0 1.0000 0.7900 0.0000 N 0 0 0 0 0 0 0.0000 0.7800 0.0000 S 0 0 0 0 0 0 -1.0000 0.7800 0.0000 C 0 0 0 0 0 0 -1.5000 -0.0700 0.0000 C 0 0 0 0 0 0 -2.5100 -0.0700 0.0000 C 0 0 0 0 0 0 -3.0100 0.7800 0.0000 C 0 0 0 0 0 0 -2.5100 1.6500 0.0000 C 0 0 0 0 0 0 -1.5000 1.6600 0.0000 C 0 0 0 0 0 0 -4.0000 0.7800 0.0000 F 0 0 0 0 0 0 0.0100 -0.2100 0.0000 O 0 0 0 0 0 0 0.0000 1.7900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 18 2 0 10 19 2 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 M END > (5409) ST010928 > (5409) C14H14FNO2S > (5409) 279.335113525391 > (5409) > (5409) 68 > (5409) A > (5409) 8 > (5409) MyriaScreenII > (5409) http://myriascreen.com/ > (5409) c1ccc(NS(c2ccc(cc2)F)(=O)=O)c(CC)c1 > (5409) (2-ethylphenyl)[(4-fluorophenyl)sulfonyl]amine > (5409) 3 > (5409) 4 > (5409) 1 > (5409) -4.3823299407959 > (5409) 4.08874368667603 > (5409) 2 > (5409) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.7600 2.0800 0.0000 C 0 0 0 0 0 0 -3.2500 1.2100 0.0000 O 0 0 0 0 0 0 -2.2500 1.2100 0.0000 C 0 0 0 0 0 0 -1.7500 2.0800 0.0000 C 0 0 0 0 0 0 -0.7500 2.0900 0.0000 C 0 0 0 0 0 0 -0.2500 1.2100 0.0000 C 0 0 0 0 0 0 -0.7500 0.3600 0.0000 C 0 0 0 0 0 0 -1.7500 0.3600 0.0000 C 0 0 0 0 0 0 0.7500 1.2100 0.0000 S 0 0 0 0 0 0 0.7500 2.2300 0.0000 O 0 0 0 0 0 0 0.7500 0.2200 0.0000 O 0 0 0 0 0 0 1.7500 1.2300 0.0000 N 0 0 0 0 0 0 2.2400 0.3600 0.0000 C 0 0 0 0 0 0 3.2500 0.3600 0.0000 C 0 0 0 0 0 0 3.7400 1.2400 0.0000 C 0 0 0 0 0 0 3.7600 -0.4900 0.0000 C 0 0 0 0 0 0 3.2500 -1.3600 0.0000 C 0 0 0 0 0 0 2.2400 -1.3600 0.0000 C 0 0 0 0 0 0 1.7600 -0.4900 0.0000 C 0 0 0 0 0 0 3.7600 -2.2300 0.0000 Br 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 13 19 2 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 M END > (5410) ST010947 > (5410) C14H14BrNO3S > (5410) 356.240112304688 > (5410) > (5410) 68 > (5410) B > (5410) 8 > (5410) MyriaScreenII > (5410) http://myriascreen.com/ > (5410) COc1ccc(S(Nc2c(cc(cc2)Br)C)(=O)=O)cc1 > (5410) (4-bromo-2-methylphenyl)[(4-methoxyphenyl)sulfonyl]amine > (5410) 4 > (5410) 4 > (5410) 0 > (5410) -4.5687141418457 > (5410) 4.28391742706299 > (5410) 3 > (5410) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -3.7600 2.5300 0.0000 C 0 0 0 0 0 0 -3.2600 1.6600 0.0000 O 0 0 0 0 0 0 -2.2500 1.6600 0.0000 C 0 0 0 0 0 0 -1.7600 2.5300 0.0000 C 0 0 0 0 0 0 -0.7600 2.5300 0.0000 C 0 0 0 0 0 0 -0.2600 1.6600 0.0000 C 0 0 0 0 0 0 -0.7600 0.8100 0.0000 C 0 0 0 0 0 0 -1.7500 0.8100 0.0000 C 0 0 0 0 0 0 0.7600 1.6600 0.0000 S 0 0 0 0 0 0 0.7400 2.6600 0.0000 O 0 0 0 0 0 0 0.7600 0.6600 0.0000 O 0 0 0 0 0 0 1.7500 1.6600 0.0000 N 0 0 0 0 0 0 2.2600 0.8100 0.0000 C 0 0 0 0 0 0 1.7500 -0.0500 0.0000 C 0 0 0 0 0 0 2.2500 -0.9100 0.0000 C 0 0 0 0 0 0 3.2500 -0.9100 0.0000 C 0 0 0 0 0 0 3.7600 -0.0500 0.0000 C 0 0 0 0 0 0 3.2500 0.8100 0.0000 C 0 0 0 0 0 0 3.7600 1.6900 0.0000 C 0 0 0 0 0 0 1.7500 -1.7900 0.0000 N 0 0 0 0 0 0 2.2600 -2.6600 0.0000 O 0 0 0 0 0 0 0.7600 -1.7900 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 2 0 20 22 1 0 M CHG 2 20 1 22 -1 M END > (5411) ST010949 > (5411) C14H14N2O5S > (5411) 322.341644287109 > (5411) > (5411) 68 > (5411) C > (5411) 8 > (5411) MyriaScreenII > (5411) http://myriascreen.com/ > (5411) COc1ccc(S(Nc2cc([N+]([O-])=O)ccc2C)(=O)=O)cc1 > (5411) [(4-methoxyphenyl)sulfonyl](2-methyl-5-nitrophenyl)amine > (5411) 7 > (5411) 4 > (5411) 0 > (5411) -4.28279066085815 > (5411) 3.39006805419922 > (5411) 5 > (5411) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 3.2600 -3.5300 0.0000 C 0 0 0 0 0 0 3.7600 -2.6600 0.0000 C 0 0 0 0 0 0 3.2600 -1.7900 0.0000 C 0 0 0 0 0 0 3.7600 -0.9300 0.0000 C 0 0 0 0 0 0 3.2600 -0.0600 0.0000 C 0 0 0 0 0 0 2.2600 -0.0600 0.0000 C 0 0 0 0 0 0 1.7600 0.8100 0.0000 C 0 0 0 0 0 0 2.2600 1.6800 0.0000 C 0 0 0 0 0 0 3.2600 1.6900 0.0000 C 0 0 0 0 0 0 3.7500 0.8100 0.0000 C 0 0 0 0 0 0 1.7400 2.5400 0.0000 N 0 0 0 0 0 0 0.7600 2.5300 0.0000 S 0 0 0 0 0 0 -0.2500 2.5300 0.0000 C 0 0 0 0 0 0 -0.7500 1.6600 0.0000 C 0 0 0 0 0 0 -1.7500 1.6600 0.0000 C 0 0 0 0 0 0 -2.2400 2.5300 0.0000 C 0 0 0 0 0 0 -1.7600 3.3800 0.0000 C 0 0 0 0 0 0 -0.7500 3.3900 0.0000 C 0 0 0 0 0 0 -3.2500 2.5300 0.0000 O 0 0 0 0 0 0 -3.7600 3.3800 0.0000 C 0 0 0 0 0 0 0.7600 1.5400 0.0000 O 0 0 0 0 0 0 0.7600 3.5300 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 21 2 0 12 22 2 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 19 20 1 0 M END > (5412) ST010959 > (5412) C17H21NO3S > (5412) 319.424682617188 > (5412) > (5412) 68 > (5412) D > (5412) 8 > (5412) MyriaScreenII > (5412) http://myriascreen.com/ > (5412) CCCCc1ccc(NS(c2ccc(cc2)OC)(=O)=O)cc1 > (5412) (4-butylphenyl)[(4-methoxyphenyl)sulfonyl]amine > (5412) 4 > (5412) 4 > (5412) 2 > (5412) -4.96519947052002 > (5412) 5.14979982376099 > (5412) 3 > (5412) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 4.5200 -2.6600 0.0000 C 0 0 0 0 0 0 4.0100 -1.7800 0.0000 C 0 0 0 0 0 0 3.0100 -1.8000 0.0000 C 0 0 0 0 0 0 2.5100 -2.6600 0.0000 C 0 0 0 0 0 0 2.5100 -0.9100 0.0000 C 0 0 0 0 0 0 3.0100 -0.0600 0.0000 C 0 0 0 0 0 0 2.5000 0.8200 0.0000 C 0 0 0 0 0 0 1.5000 0.8000 0.0000 C 0 0 0 0 0 0 1.0000 -0.0600 0.0000 C 0 0 0 0 0 0 1.5000 -0.9100 0.0000 C 0 0 0 0 0 0 1.0000 1.6700 0.0000 N 0 0 0 0 0 0 -0.0100 1.6700 0.0000 S 0 0 0 0 0 0 -1.0000 1.6700 0.0000 C 0 0 0 0 0 0 -1.5100 2.5200 0.0000 C 0 0 0 0 0 0 -2.5100 2.5200 0.0000 C 0 0 0 0 0 0 -3.0000 1.6700 0.0000 C 0 0 0 0 0 0 -2.5100 0.8000 0.0000 C 0 0 0 0 0 0 -1.5100 0.8000 0.0000 C 0 0 0 0 0 0 -4.0000 1.6600 0.0000 O 0 0 0 0 0 0 -4.5200 2.5200 0.0000 C 0 0 0 0 0 0 -0.0100 0.6700 0.0000 O 0 0 0 0 0 0 -0.0100 2.6600 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 21 2 0 12 22 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 M END > (5413) ST010961 > (5413) C17H21NO3S > (5413) 319.424682617188 > (5413) > (5413) 68 > (5413) E > (5413) 8 > (5413) MyriaScreenII > (5413) http://myriascreen.com/ > (5413) CCC(c1ccc(NS(c2ccc(cc2)OC)(=O)=O)cc1)C > (5413) [(4-methoxyphenyl)sulfonyl][4-(methylpropyl)phenyl]amine > (5413) 4 > (5413) 4 > (5413) 1 > (5413) -4.98342418670654 > (5413) 5.21323347091675 > (5413) 3 > (5413) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 3.2600 -2.6600 0.0000 C 0 0 0 0 0 0 3.7500 -1.7900 0.0000 C 0 0 0 0 0 0 3.2600 -0.9400 0.0000 C 0 0 0 0 0 0 2.2500 -0.9100 0.0000 C 0 0 0 0 0 0 1.7500 -0.0600 0.0000 C 0 0 0 0 0 0 2.2500 0.8000 0.0000 C 0 0 0 0 0 0 3.2600 0.8200 0.0000 C 0 0 0 0 0 0 3.7500 -0.0600 0.0000 C 0 0 0 0 0 0 1.7500 1.6700 0.0000 N 0 0 0 0 0 0 0.7400 1.6500 0.0000 S 0 0 0 0 0 0 -0.2500 1.6500 0.0000 C 0 0 0 0 0 0 -0.7500 0.7900 0.0000 C 0 0 0 0 0 0 -1.7500 0.7900 0.0000 C 0 0 0 0 0 0 -2.2500 1.6500 0.0000 C 0 0 0 0 0 0 -1.7500 2.5100 0.0000 C 0 0 0 0 0 0 -0.7500 2.5200 0.0000 C 0 0 0 0 0 0 -3.2500 1.6500 0.0000 O 0 0 0 0 0 0 -3.7500 2.5100 0.0000 C 0 0 0 0 0 0 0.7400 0.6600 0.0000 O 0 0 0 0 0 0 0.7400 2.6600 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 10 11 1 0 10 19 2 0 10 20 2 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 M END > (5414) ST010963 > (5414) C15H17NO3S > (5414) 291.370910644531 > (5414) > (5414) 68 > (5414) F > (5414) 8 > (5414) MyriaScreenII > (5414) http://myriascreen.com/ > (5414) CCc1ccc(NS(c2ccc(cc2)OC)(=O)=O)cc1 > (5414) (4-ethylphenyl)[(4-methoxyphenyl)sulfonyl]amine > (5414) 4 > (5414) 4 > (5414) 0 > (5414) -4.51675748825073 > (5414) 4.20215034484863 > (5414) 3 > (5414) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -4.2500 -0.3800 0.0000 C 0 0 0 0 0 0 -3.7400 -1.2300 0.0000 O 0 0 0 0 0 0 -2.7600 -1.2300 0.0000 C 0 0 0 0 0 0 -2.2500 -0.3800 0.0000 C 0 0 0 0 0 0 -1.2400 -0.3600 0.0000 C 0 0 0 0 0 0 -0.7500 -1.2300 0.0000 C 0 0 0 0 0 0 -1.2400 -2.1000 0.0000 C 0 0 0 0 0 0 -2.2500 -2.1000 0.0000 C 0 0 0 0 0 0 0.2500 -1.2300 0.0000 S 0 0 0 0 0 0 0.2500 -0.2300 0.0000 O 0 0 0 0 0 0 0.2500 -2.2300 0.0000 O 0 0 0 0 0 0 1.2500 -1.2300 0.0000 N 0 0 0 0 0 0 1.7600 -0.3600 0.0000 C 0 0 0 0 0 0 2.7500 -0.3600 0.0000 C 0 0 0 0 0 0 3.2500 0.5100 0.0000 C 0 0 0 0 0 0 4.2500 0.5100 0.0000 C 0 0 0 0 0 0 2.7500 1.3800 0.0000 C 0 0 0 0 0 0 1.7400 1.3800 0.0000 C 0 0 0 0 0 0 1.2400 2.2300 0.0000 C 0 0 0 0 0 0 1.2400 0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 13 20 1 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 M END > (5415) ST010964 > (5415) C15H17NO3S > (5415) 291.370910644531 > (5415) > (5415) 68 > (5415) G > (5415) 8 > (5415) MyriaScreenII > (5415) http://myriascreen.com/ > (5415) COc1ccc(S(Nc2cc(C)cc(c2)C)(=O)=O)cc1 > (5415) (3,5-dimethylphenyl)[(4-methoxyphenyl)sulfonyl]amine > (5415) 4 > (5415) 4 > (5415) 0 > (5415) -4.51598072052002 > (5415) 4.20111656188965 > (5415) 3 > (5415) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -4.2600 1.6500 0.0000 C 0 0 0 0 0 0 -3.7500 0.7800 0.0000 O 0 0 0 0 0 0 -2.7600 0.7800 0.0000 C 0 0 0 0 0 0 -2.2500 -0.0700 0.0000 C 0 0 0 0 0 0 -1.2500 -0.0700 0.0000 C 0 0 0 0 0 0 -0.7500 0.7800 0.0000 C 0 0 0 0 0 0 -1.2500 1.6500 0.0000 C 0 0 0 0 0 0 -2.2500 1.6500 0.0000 C 0 0 0 0 0 0 0.2500 0.7800 0.0000 S 0 0 0 0 0 0 0.2500 -0.2000 0.0000 O 0 0 0 0 0 0 0.2500 1.8000 0.0000 O 0 0 0 0 0 0 1.2600 0.7800 0.0000 N 0 0 0 0 0 0 1.7500 -0.0700 0.0000 C 0 0 0 0 0 0 2.7500 -0.0600 0.0000 C 0 0 0 0 0 0 3.2400 0.8100 0.0000 C 0 0 0 0 0 0 3.2600 -0.9200 0.0000 C 0 0 0 0 0 0 4.2600 -0.9200 0.0000 C 0 0 0 0 0 0 2.7600 -1.8000 0.0000 C 0 0 0 0 0 0 1.7500 -1.8000 0.0000 C 0 0 0 0 0 0 1.2600 -0.9300 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 13 20 2 0 14 15 1 0 14 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 M END > (5416) ST010967 > (5416) C15H17NO3S > (5416) 291.370910644531 > (5416) > (5416) 68 > (5416) H > (5416) 8 > (5416) MyriaScreenII > (5416) http://myriascreen.com/ > (5416) COc1ccc(S(Nc2c(c(C)ccc2)C)(=O)=O)cc1 > (5416) (2,3-dimethylphenyl)[(4-methoxyphenyl)sulfonyl]amine > (5416) 4 > (5416) 4 > (5416) 0 > (5416) -4.52091932296753 > (5416) 4.21802616119385 > (5416) 3 > (5416) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -4.2500 2.1000 0.0000 C 0 0 0 0 0 0 -3.7300 1.2200 0.0000 O 0 0 0 0 0 0 -2.7300 1.2200 0.0000 C 0 0 0 0 0 0 -2.2400 2.1000 0.0000 C 0 0 0 0 0 0 -1.2300 2.1000 0.0000 C 0 0 0 0 0 0 -0.7300 1.2300 0.0000 C 0 0 0 0 0 0 -1.2300 0.3600 0.0000 C 0 0 0 0 0 0 -2.2400 0.3700 0.0000 C 0 0 0 0 0 0 0.2600 1.2300 0.0000 S 0 0 0 0 0 0 0.2600 0.2200 0.0000 O 0 0 0 0 0 0 0.2600 2.2200 0.0000 O 0 0 0 0 0 0 1.2500 1.2300 0.0000 N 0 0 0 0 0 0 1.7500 0.3700 0.0000 C 0 0 0 0 0 0 2.7500 0.3800 0.0000 C 0 0 0 0 0 0 3.2500 -0.4900 0.0000 C 0 0 0 0 0 0 4.2500 -0.4900 0.0000 C 0 0 0 0 0 0 2.7500 -1.3500 0.0000 C 0 0 0 0 0 0 3.2500 -2.2200 0.0000 C 0 0 0 0 0 0 1.7500 -1.3500 0.0000 C 0 0 0 0 0 0 1.2500 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 13 20 2 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 M END > (5417) ST010968 > (5417) C15H17NO3S > (5417) 291.370910644531 > (5417) > (5417) 68 > (5417) A > (5417) 9 > (5417) MyriaScreenII > (5417) http://myriascreen.com/ > (5417) COc1ccc(S(Nc2cc(C)c(cc2)C)(=O)=O)cc1 > (5417) (3,4-dimethylphenyl)[(4-methoxyphenyl)sulfonyl]amine > (5417) 4 > (5417) 4 > (5417) 0 > (5417) -4.52819871902466 > (5417) 4.24323654174805 > (5417) 3 > (5417) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 4.7400 -1.8000 0.0000 C 0 0 0 0 0 0 3.7500 -1.7800 0.0000 C 0 0 0 0 0 0 3.2500 -0.9100 0.0000 C 0 0 0 0 0 0 3.7500 -0.0600 0.0000 C 0 0 0 0 0 0 4.7500 -0.0500 0.0000 C 0 0 0 0 0 0 5.2500 -0.9100 0.0000 C 0 0 0 0 0 0 3.2500 0.8000 0.0000 C 0 0 0 0 0 0 2.2500 0.8000 0.0000 N 0 0 0 0 0 0 1.7400 1.6700 0.0000 C 0 0 0 0 0 0 0.7300 1.6600 0.0000 C 0 0 0 0 0 0 0.2500 0.8000 0.0000 N 0 0 0 0 0 0 0.7500 -0.0600 0.0000 C 0 0 0 0 0 0 1.7400 -0.0600 0.0000 C 0 0 0 0 0 0 -0.7500 0.8000 0.0000 S 0 0 0 0 0 0 -1.7500 0.8000 0.0000 C 0 0 0 0 0 0 -2.2400 1.6600 0.0000 C 0 0 0 0 0 0 -3.2500 1.6600 0.0000 C 0 0 0 0 0 0 -3.7500 0.7900 0.0000 C 0 0 0 0 0 0 -3.2500 -0.0600 0.0000 C 0 0 0 0 0 0 -2.2400 -0.0700 0.0000 C 0 0 0 0 0 0 -4.7400 0.7900 0.0000 N 0 0 0 0 0 0 -5.2500 -0.0800 0.0000 O 0 0 0 0 0 0 -5.2500 1.6500 0.0000 O 0 0 0 0 0 0 -0.7400 -0.2000 0.0000 O 0 0 0 0 0 0 -0.7500 1.8000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 14 24 2 0 14 25 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 2 0 21 23 1 0 M CHG 2 21 1 23 -1 M END > (5418) ST010976 > (5418) C17H19N3O4S > (5418) 361.421691894531 > (5418) > (5418) 68 > (5418) B > (5418) 9 > (5418) MyriaScreenII > (5418) http://myriascreen.com/ > (5418) c1ccc(CN2CCN(S(c3ccc([N+]([O-])=O)cc3)(=O)=O)CC2)cc1 > (5418) 4-nitro-1-{[4-benzylpiperazinyl]sulfonyl}benzene > (5418) 7 > (5418) 4 > (5418) 0 > (5418) -4.4441351890564 > (5418) 2.70913910865784 > (5418) 4 > (5418) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.5000 -0.3200 0.0000 C 0 0 0 0 0 0 -3.0000 0.5400 0.0000 C 0 0 0 0 0 0 -2.5000 1.4000 0.0000 C 0 0 0 0 0 0 -1.4900 1.4000 0.0000 C 0 0 0 0 0 0 -1.0100 0.5400 0.0000 C 0 0 0 0 0 0 -1.4900 -0.3200 0.0000 C 0 0 0 0 0 0 -0.0100 0.5400 0.0000 S 0 0 0 0 0 0 0.0000 -0.4700 0.0000 O 0 0 0 0 0 0 -0.0100 1.5300 0.0000 O 0 0 0 0 0 0 1.0000 0.5400 0.0000 N 0 0 0 0 0 0 1.4900 -0.3200 0.0000 C 0 0 0 0 0 0 2.5000 -0.3100 0.0000 C 0 0 0 0 0 0 3.0000 -1.1700 0.0000 C 0 0 0 0 0 0 2.5000 -2.0500 0.0000 C 0 0 0 0 0 0 3.0000 -2.9100 0.0000 C 0 0 0 0 0 0 1.4900 -2.0500 0.0000 C 0 0 0 0 0 0 1.0000 -1.1900 0.0000 C 0 0 0 0 0 0 -1.5100 2.4100 0.0000 N 0 0 0 0 0 0 -2.3800 2.9100 0.0000 O 0 0 0 0 0 0 -0.6400 2.9100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 18 19 2 0 18 20 1 0 M CHG 2 18 1 20 -1 M END > (5419) ST010983 > (5419) C13H12N2O4S > (5419) 292.315368652344 > (5419) > (5419) 68 > (5419) C > (5419) 9 > (5419) MyriaScreenII > (5419) http://myriascreen.com/ > (5419) c1ccc(c(S(Nc2ccc(cc2)C)(=O)=O)c1)[N+]([O-])=O > (5419) (4-methylphenyl)[(2-nitrophenyl)sulfonyl]amine > (5419) 6 > (5419) 4 > (5419) 1 > (5419) -4.2252516746521 > (5419) 3.56006765365601 > (5419) 4 > (5419) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -4.8900 -1.2900 0.0000 C 0 0 0 0 0 0 -4.4000 -2.1500 0.0000 C 0 0 0 0 0 0 -3.4000 -2.1500 0.0000 C 0 0 0 0 0 0 -2.9000 -1.2900 0.0000 C 0 0 0 0 0 0 -3.4000 -0.4200 0.0000 C 0 0 0 0 0 0 -4.4000 -0.4200 0.0000 C 0 0 0 0 0 0 -1.8800 -1.2900 0.0000 S 0 0 0 0 0 0 -2.3900 -2.1500 0.0000 O 0 0 0 0 0 0 -2.3900 -0.4100 0.0000 O 0 0 0 0 0 0 -0.8900 -1.2900 0.0000 N 0 0 0 0 0 0 -0.1100 -0.6900 0.0000 C 0 0 0 0 0 0 -0.2300 0.3100 0.0000 C 0 0 0 0 0 0 0.5600 0.9200 0.0000 C 0 0 0 0 0 0 1.4800 0.5400 0.0000 C 0 0 0 0 0 0 2.2700 1.1400 0.0000 C 0 0 0 0 0 0 3.1900 0.7600 0.0000 O 0 0 0 0 0 0 3.9800 1.3800 0.0000 C 0 0 0 0 0 0 4.8900 0.9900 0.0000 C 0 0 0 0 0 0 2.1400 2.1500 0.0000 O 0 0 0 0 0 0 1.6100 -0.4400 0.0000 C 0 0 0 0 0 0 0.8200 -1.0700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 11 12 2 0 11 21 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 20 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 1 0 20 21 2 0 M END > (5420) ST010992 > (5420) C15H15NO4S > (5420) 305.354431152344 > (5420) > (5420) 68 > (5420) D > (5420) 9 > (5420) MyriaScreenII > (5420) http://myriascreen.com/ > (5420) c1ccc(S(Nc2ccc(C(=O)OCC)cc2)(=O)=O)cc1 > (5420) ethyl 4-[(phenylsulfonyl)amino]benzoate > (5420) 5 > (5420) 4 > (5420) 2 > (5420) -4.45938301086426 > (5420) 3.9448082447052 > (5420) 4 > (5420) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 3.6800 -1.3500 0.0000 C 0 0 0 0 0 0 3.1800 -2.2100 0.0000 C 0 0 0 0 0 0 2.1800 -2.2100 0.0000 C 0 0 0 0 0 0 1.6700 -1.3500 0.0000 C 0 0 0 0 0 0 2.1800 -0.4900 0.0000 C 0 0 0 0 0 0 3.1800 -0.4900 0.0000 C 0 0 0 0 0 0 0.6700 -1.3500 0.0000 N 0 0 0 0 0 0 -0.3300 -1.3500 0.0000 C 0 0 0 0 0 0 -1.1800 -0.7700 0.0000 C 0 0 0 0 0 0 -1.0900 0.2200 0.0000 C 0 0 0 0 0 0 -1.9300 0.7800 0.0000 C 0 0 0 0 0 0 -2.8400 0.3100 0.0000 C 0 0 0 0 0 0 -2.8900 -0.6500 0.0000 C 0 0 0 0 0 0 -2.0600 -1.2200 0.0000 C 0 0 0 0 0 0 -3.6800 0.8600 0.0000 Cl 0 0 0 0 0 0 -1.8800 1.7700 0.0000 N 0 0 0 0 0 0 -2.6900 2.3500 0.0000 O 0 0 0 0 0 0 -0.9900 2.2400 0.0000 O 0 0 0 0 0 0 -0.3900 -2.3500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 19 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 15 1 0 13 14 2 0 16 17 2 0 16 18 1 0 M CHG 2 16 1 18 -1 M END > (5421) ST011067 > (5421) C13H15ClN2O3 > (5421) 282.726470947266 > (5421) > (5421) 68 > (5421) E > (5421) 9 > (5421) MyriaScreenII > (5421) http://myriascreen.com/ > (5421) C1CCC(NC(c2cc([N+]([O-])=O)c(cc2)Cl)=O)CC1 > (5421) (4-chloro-3-nitrophenyl)-N-cyclohexylcarboxamide > (5421) 5 > (5421) 4 > (5421) 2 > (5421) -4.32524728775024 > (5421) 4.19875526428223 > (5421) 3 > (5421) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.8600 0.1800 0.0000 C 0 0 0 0 0 0 -0.0900 -0.4700 0.0000 C 0 0 0 0 0 0 -0.2600 -1.4500 0.0000 O 0 0 0 0 0 0 0.9100 -0.4700 0.0000 N 0 0 0 0 0 0 1.4100 0.4000 0.0000 C 0 0 0 0 0 0 2.4100 0.4000 0.0000 C 0 0 0 0 0 0 2.9000 -0.4700 0.0000 O 0 0 0 0 0 0 2.4100 -1.3200 0.0000 C 0 0 0 0 0 0 1.4100 -1.3200 0.0000 C 0 0 0 0 0 0 -1.7900 -0.1600 0.0000 C 0 0 0 0 0 0 -2.5600 0.4700 0.0000 C 0 0 0 0 0 0 -2.4000 1.4600 0.0000 C 0 0 0 0 0 0 -1.4500 1.8100 0.0000 C 0 0 0 0 0 0 -0.6900 1.1700 0.0000 C 0 0 0 0 0 0 -1.9700 -1.1600 0.0000 N 0 0 0 0 0 0 -1.1800 -1.8100 0.0000 O 0 0 0 0 0 0 -2.9000 -1.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 14 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 2 0 15 17 1 0 M CHG 2 15 1 17 -1 M END > (5422) ST011186 > (5422) C11H12N2O4 > (5422) 236.227355957031 > (5422) > (5422) 68 > (5422) F > (5422) 9 > (5422) MyriaScreenII > (5422) http://myriascreen.com/ > (5422) c1(C(N2CCOCC2)=O)c([N+]([O-])=O)cccc1 > (5422) morpholin-4-yl 2-nitrophenyl ketone > (5422) 6 > (5422) 4 > (5422) 1 > (5422) -3.32231402397156 > (5422) 1.10280501842499 > (5422) 4 > (5422) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 4.1000 -1.2800 0.0000 C 0 0 0 0 0 0 3.0800 -1.2800 0.0000 C 0 0 0 0 0 0 2.5900 -0.4100 0.0000 C 0 0 0 0 0 0 1.6000 -0.4100 0.0000 C 0 0 0 0 0 0 1.0900 -1.2800 0.0000 N 0 0 0 0 0 0 0.1000 -1.2800 0.0000 C 0 0 0 0 0 0 -0.6700 -0.6300 0.0000 C 0 0 0 0 0 0 -1.6100 -0.9700 0.0000 C 0 0 0 0 0 0 -2.3800 -0.3400 0.0000 C 0 0 0 0 0 0 -2.2100 0.6500 0.0000 C 0 0 0 0 0 0 -1.2700 1.0000 0.0000 C 0 0 0 0 0 0 -0.5100 0.3600 0.0000 C 0 0 0 0 0 0 -3.0000 1.2800 0.0000 O 0 0 0 0 0 0 -2.8700 2.2600 0.0000 C 0 0 0 0 0 0 -3.3300 -0.6700 0.0000 N 0 0 0 0 0 0 -3.5000 -1.6800 0.0000 O 0 0 0 0 0 0 -4.1000 -0.0300 0.0000 O 0 0 0 0 0 0 -0.0800 -2.2600 0.0000 O 0 0 0 0 0 0 1.6000 -2.1300 0.0000 C 0 0 0 0 0 0 2.5900 -2.1300 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 18 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 2 0 15 17 1 0 19 20 1 0 M CHG 2 15 1 17 -1 M END > (5423) ST011262 > (5423) C14H18N2O4 > (5423) 278.308013916016 > (5423) > (5423) 68 > (5423) G > (5423) 9 > (5423) MyriaScreenII > (5423) http://myriascreen.com/ > (5423) CC1CCN(C(c2cc([N+]([O-])=O)c(cc2)OC)=O)CC1 > (5423) 4-methoxy-3-nitrophenyl 4-methylpiperidyl ketone > (5423) 6 > (5423) 4 > (5423) 2 > (5423) -4.07925176620483 > (5423) 2.88425779342651 > (5423) 4 > (5423) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 3.7500 -1.2700 0.0000 C 0 0 0 0 0 0 3.3800 -2.2200 0.0000 C 0 0 0 0 0 0 2.5600 -2.4600 0.0000 C 0 0 0 0 0 0 1.6400 -1.9400 0.0000 C 0 0 0 0 0 0 1.4400 -1.0600 0.0000 N 0 0 0 0 0 0 0.4400 -1.0600 0.0000 C 0 0 0 0 0 0 -0.3300 -0.4100 0.0000 C 0 0 0 0 0 0 -1.2600 -0.7600 0.0000 C 0 0 0 0 0 0 -2.0300 -0.1300 0.0000 C 0 0 0 0 0 0 -1.8600 0.8600 0.0000 C 0 0 0 0 0 0 -0.9200 1.2100 0.0000 C 0 0 0 0 0 0 -0.1600 0.5700 0.0000 C 0 0 0 0 0 0 -2.6500 1.4800 0.0000 O 0 0 0 0 0 0 -2.5200 2.4600 0.0000 C 0 0 0 0 0 0 -2.9800 -0.4600 0.0000 N 0 0 0 0 0 0 -3.1400 -1.4600 0.0000 O 0 0 0 0 0 0 -3.7500 0.1800 0.0000 O 0 0 0 0 0 0 0.2700 -2.0400 0.0000 O 0 0 0 0 0 0 2.1100 -0.2800 0.0000 C 0 0 0 0 0 0 3.1900 -0.3800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 18 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 2 0 15 17 1 0 19 20 1 0 M CHG 2 15 1 17 -1 M END > (5424) ST011264 > (5424) C14H18N2O4 > (5424) 278.308013916016 > (5424) > (5424) 68 > (5424) H > (5424) 9 > (5424) MyriaScreenII > (5424) http://myriascreen.com/ > (5424) C1CCN(C(c2cc([N+]([O-])=O)c(cc2)OC)=O)CCC1 > (5424) azaperhydroepinyl 4-methoxy-3-nitrophenyl ketone > (5424) 6 > (5424) 4 > (5424) 2 > (5424) -4.08018445968628 > (5424) 2.88519024848938 > (5424) 4 > (5424) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -1.2000 1.3000 0.0000 C 0 0 0 0 0 0 -0.9300 0.3300 0.0000 C 0 0 0 0 0 0 0.0500 0.0700 0.0000 C 0 0 0 0 0 0 0.7700 0.8000 0.0000 C 0 0 0 0 0 0 1.1500 0.3000 0.0000 C 0 0 0 0 0 0 2.0600 0.7600 0.0000 C 0 0 0 0 0 0 2.7800 0.0500 0.0000 C 0 0 0 0 0 0 2.3300 -0.8500 0.0000 C 0 0 0 0 0 0 2.7900 -1.7500 0.0000 C 0 0 0 0 0 0 3.8000 -1.8000 0.0000 O 0 0 0 0 0 0 2.2600 -2.6000 0.0000 N 0 0 0 0 0 0 1.2500 -2.6000 0.0000 C 0 0 0 0 0 0 0.7400 -1.7200 0.0000 C 0 0 0 0 0 0 -0.2700 -1.7200 0.0000 C 0 0 0 0 0 0 -0.7800 -2.6000 0.0000 C 0 0 0 0 0 0 -0.2700 -3.4800 0.0000 C 0 0 0 0 0 0 0.7400 -3.4800 0.0000 C 0 0 0 0 0 0 -1.7800 -2.6000 0.0000 N 0 0 0 0 0 0 -2.2800 -1.7200 0.0000 C 0 0 0 0 0 0 -3.2900 -1.7200 0.0000 C 0 0 0 0 0 0 -3.8000 -2.6000 0.0000 O 0 0 0 0 0 0 -3.2900 -3.4700 0.0000 C 0 0 0 0 0 0 -2.2800 -3.4700 0.0000 C 0 0 0 0 0 0 -0.7800 -0.8500 0.0000 Cl 0 0 0 0 0 0 1.3300 -0.7100 0.0000 O 0 0 0 0 0 0 0.4900 1.7700 0.0000 C 0 0 0 0 0 0 -0.4900 2.0300 0.0000 C 0 0 0 0 0 0 1.2000 2.5100 0.0000 N 0 0 0 0 0 0 0.9300 3.4800 0.0000 O 0 0 0 0 0 0 2.1700 2.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 27 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 26 2 0 5 6 2 0 5 25 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 25 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 14 24 1 0 15 16 2 0 15 18 1 0 16 17 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 26 27 1 0 26 28 1 0 28 29 2 0 28 30 1 0 M CHG 2 28 1 30 -1 M END > (5425) ST011375 > (5425) C21H18ClN3O5 > (5425) 427.843841552734 > (5425) > (5425) 68 > (5425) A > (5425) 10 > (5425) MyriaScreenII > (5425) http://myriascreen.com/ > (5425) c1ccc(c2oc(C(Nc3cc(Cl)c(cc3)N3CCOCC3)=O)cc2)c([N+]([O-])=O)c1 > (5425) N-(3-chloro-4-morpholin-4-ylphenyl)[5-(2-nitrophenyl)(2-furyl)]carboxamide > (5425) 8 > (5425) 4 > (5425) 2 > (5425) -4.91481590270996 > (5425) 3.91918206214905 > (5425) 5 > (5425) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 0.9200 1.9200 0.0000 C 0 0 0 0 0 0 1.7700 2.4500 0.0000 C 0 0 0 0 0 0 2.5400 1.8100 0.0000 C 0 0 0 0 0 0 2.1700 0.8600 0.0000 C 0 0 0 0 0 0 2.7100 0.0100 0.0000 C 0 0 0 0 0 0 2.2300 -0.8800 0.0000 C 0 0 0 0 0 0 2.7600 -1.7400 0.0000 C 0 0 0 0 0 0 3.7700 -1.7100 0.0000 O 0 0 0 0 0 0 2.2800 -2.6400 0.0000 N 0 0 0 0 0 0 1.2700 -2.6400 0.0000 C 0 0 0 0 0 0 0.7700 -1.7600 0.0000 C 0 0 0 0 0 0 -0.2400 -1.7600 0.0000 C 0 0 0 0 0 0 -0.7400 -2.6300 0.0000 C 0 0 0 0 0 0 -0.2400 -3.5100 0.0000 C 0 0 0 0 0 0 0.7700 -3.5100 0.0000 C 0 0 0 0 0 0 -1.7500 -2.6300 0.0000 N 0 0 0 0 0 0 -2.2500 -3.5000 0.0000 C 0 0 0 0 0 0 -3.2600 -3.5000 0.0000 C 0 0 0 0 0 0 -3.7700 -2.6300 0.0000 O 0 0 0 0 0 0 -3.2600 -1.7600 0.0000 C 0 0 0 0 0 0 -2.2500 -1.7600 0.0000 C 0 0 0 0 0 0 -0.7500 -0.8800 0.0000 Cl 0 0 0 0 0 0 1.1500 0.9400 0.0000 O 0 0 0 0 0 0 0.4800 2.3900 0.0000 C 0 0 0 0 0 0 -0.1700 1.6100 0.0000 C 0 0 0 0 0 0 -1.1700 1.7900 0.0000 C 0 0 0 0 0 0 -1.5100 2.7400 0.0000 C 0 0 0 0 0 0 -0.8600 3.5100 0.0000 C 0 0 0 0 0 0 0.1400 3.3400 0.0000 C 0 0 0 0 0 0 -2.5100 2.9100 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 23 1 0 1 24 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 23 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 12 22 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 24 25 1 0 24 29 2 0 25 26 2 0 26 27 1 0 27 28 2 0 27 30 1 0 28 29 1 0 M END > (5426) ST011377 > (5426) C23H20Cl2N2O3 > (5426) 443.328887939453 > (5426) > (5426) 68 > (5426) B > (5426) 10 > (5426) MyriaScreenII > (5426) http://myriascreen.com/ > (5426) c1(oc(/C=C\C(Nc2cc(Cl)c(cc2)N2CCOCC2)=O)cc1)c1ccc(Cl)cc1 > (5426) (2E)-N-(3-chloro-4-morpholin-4-ylphenyl)-3-[5-(4-chlorophenyl)(2-furyl)]prop-2 -enamide > (5426) 5 > (5426) 3 > (5426) 2 > (5426) -5.69424533843994 > (5426) 6.02854347229004 > (5426) 3 > (5426) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.6100 1.9600 0.0000 C 0 0 0 0 0 0 -2.3800 2.2100 0.0000 C 0 0 0 0 0 0 -2.9900 1.6700 0.0000 C 0 0 0 0 0 0 -3.7800 1.9300 0.0000 C 0 0 0 0 0 0 -3.9400 2.7300 0.0000 C 0 0 0 0 0 0 -3.3200 3.2600 0.0000 C 0 0 0 0 0 0 -2.5600 3.0100 0.0000 C 0 0 0 0 0 0 -2.8300 0.8200 0.0000 I 0 0 0 0 0 0 -1.3400 1.1800 0.0000 N 0 0 0 0 0 0 -0.5200 1.1800 0.0000 N 0 0 0 0 0 0 -0.2700 1.9600 0.0000 C 0 0 0 0 0 0 0.5100 2.2100 0.0000 N 0 0 0 0 0 0 1.4200 1.3800 0.0000 C 0 0 0 0 0 0 1.0500 -0.1900 0.0000 C 0 0 0 0 0 0 1.9700 -1.0500 0.0000 C 0 0 0 0 0 0 3.2300 -0.9700 0.0000 C 0 0 0 0 0 0 3.9400 -2.0300 0.0000 C 0 0 0 0 0 0 3.3800 -3.1700 0.0000 C 0 0 0 0 0 0 2.1100 -3.2600 0.0000 C 0 0 0 0 0 0 1.4000 -2.1800 0.0000 C 0 0 0 0 0 0 2.1200 1.6300 0.0000 O 0 0 0 0 0 0 -0.9300 2.4400 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 22 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 22 1 0 12 13 1 0 13 14 1 0 13 21 2 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (5427) ST011476 > (5427) C16H12IN3OS > (5427) 421.261383056641 > (5427) > (5427) 68 > (5427) C > (5427) 10 > (5427) MyriaScreenII > (5427) http://myriascreen.com/ > (5427) c1(sc(NC(=O)Cc2ccccc2)nn1)c1c(I)cccc1 > (5427) N-[5-(2-iodophenyl)(1,3,4-thiadiazol-2-yl)]-2-phenylacetamide > (5427) 4 > (5427) 4 > (5427) 2 > (5427) -4.87565660476685 > (5427) 4.57385158538818 > (5427) 1 > (5427) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.5800 -0.4100 0.0000 C 0 0 0 0 0 0 -0.0100 0.3900 0.0000 C 0 0 0 0 0 0 -0.9600 0.0900 0.0000 C 0 0 0 0 0 0 -0.9600 -0.9000 0.0000 C 0 0 0 0 0 0 -1.8100 -1.4000 0.0000 C 0 0 0 0 0 0 -2.6800 -0.9000 0.0000 C 0 0 0 0 0 0 -2.6800 0.0900 0.0000 C 0 0 0 0 0 0 -1.8100 0.6000 0.0000 C 0 0 0 0 0 0 -3.5600 0.6000 0.0000 O 0 0 0 0 0 0 -3.5800 1.5900 0.0000 C 0 0 0 0 0 0 -0.0100 -1.2200 0.0000 O 0 0 0 0 0 0 0.3100 1.3500 0.0000 N 0 0 0 0 0 0 -0.3500 2.1000 0.0000 C 0 0 0 0 0 0 -0.0100 3.0400 0.0000 C 0 0 0 0 0 0 -1.3100 1.9100 0.0000 O 0 0 0 0 0 0 1.5800 -0.4100 0.0000 C 0 0 0 0 0 0 2.0800 -1.3000 0.0000 C 0 0 0 0 0 0 1.5800 -2.1500 0.0000 C 0 0 0 0 0 0 2.0800 -3.0400 0.0000 C 0 0 0 0 0 0 3.0800 -3.0400 0.0000 C 0 0 0 0 0 0 3.5800 -2.1300 0.0000 C 0 0 0 0 0 0 3.0800 -1.2700 0.0000 C 0 0 0 0 0 0 2.0800 0.4400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 11 1 0 1 16 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 11 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 12 13 1 0 13 14 1 0 13 15 2 0 16 17 1 0 16 23 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (5428) ST011508 > (5428) C18H15NO4 > (5428) 309.321441650391 > (5428) > (5428) 68 > (5428) D > (5428) 10 > (5428) MyriaScreenII > (5428) http://myriascreen.com/ > (5428) c1(c(c2cc(OC)ccc2o1)NC(=O)C)C(=O)c1ccccc1 > (5428) N-[5-methoxy-2-(phenylcarbonyl)benzo[b]furan-3-yl]acetamide > (5428) 5 > (5428) 4 > (5428) 2 > (5428) -4.19997978210449 > (5428) 2.79954838752747 > (5428) 4 > (5428) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 1.8900 -0.0800 0.0000 C 0 0 0 0 0 0 2.8700 0.1800 0.0000 C 0 0 0 0 0 0 3.8700 0.2700 0.0000 C 0 0 0 0 0 0 4.3000 1.1900 0.0000 O 0 0 0 0 0 0 4.4700 -0.5500 0.0000 O 0 0 0 0 0 0 2.9100 1.1300 0.0000 C 0 0 0 0 0 0 1.9900 1.5000 0.0000 C 0 0 0 0 0 0 1.3500 0.7400 0.0000 C 0 0 0 0 0 0 0.8200 1.6000 0.0000 C 0 0 0 0 0 0 -0.1700 1.5900 0.0000 O 0 0 0 0 0 0 1.3200 2.4500 0.0000 N 0 0 0 0 0 0 0.8300 3.3000 0.0000 C 0 0 0 0 0 0 -0.1700 3.3700 0.0000 C 0 0 0 0 0 0 -0.6400 4.2500 0.0000 C 0 0 0 0 0 0 -0.1300 5.0900 0.0000 C 0 0 0 0 0 0 -0.6000 6.0000 0.0000 C 0 0 0 0 0 0 0.8700 5.0600 0.0000 C 0 0 0 0 0 0 1.3500 4.1500 0.0000 C 0 0 0 0 0 0 3.1400 -0.8000 0.0000 C 0 0 0 0 0 0 0.9600 -0.4700 0.0000 C 0 0 0 0 0 0 2.0100 -1.0700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 6 1 0 2 19 1 0 3 4 1 0 3 5 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 M END > (5429) ST011521 > (5429) C17H23NO3 > (5429) 289.374572753906 > (5429) > (5429) 68 > (5429) E > (5429) 10 > (5429) MyriaScreenII > (5429) http://myriascreen.com/ > (5429) C1(C(C(=O)O)(CCC1C(Nc1ccc(C)cc1)=O)C)(C)C > (5429) 1,2,2-trimethyl-3-[N-(4-methylphenyl)carbamoyl]cyclopentanecarboxylic acid > (5429) 4 > (5429) 4 > (5429) 3 > (5429) -4.66157722473145 > (5429) 5.08680295944214 > (5429) 3 > (5429) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 1.5200 -0.5000 0.0000 C 0 0 0 0 0 0 1.9500 -1.4200 0.0000 C 0 0 0 0 0 0 2.9300 -1.6000 0.0000 N 0 0 0 0 0 0 1.2000 -2.0800 0.0000 S 0 0 0 0 0 0 0.3300 -1.5900 0.0000 C 0 0 0 0 0 0 0.5200 -0.6000 0.0000 C 0 0 0 0 0 0 -0.1400 0.1300 0.0000 C 0 0 0 0 0 0 -0.6000 -1.9200 0.0000 C 0 0 0 0 0 0 -1.3700 -1.2200 0.0000 C 0 0 0 0 0 0 -1.1600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.8800 0.3800 0.0000 C 0 0 0 0 0 0 -2.8300 0.1200 0.0000 C 0 0 0 0 0 0 -3.0700 -0.8600 0.0000 C 0 0 0 0 0 0 -2.3100 -1.5300 0.0000 C 0 0 0 0 0 0 2.0500 0.3500 0.0000 C 0 0 0 0 0 0 3.0300 0.3200 0.0000 O 0 0 0 0 0 0 3.5800 1.1600 0.0000 C 0 0 0 0 0 0 1.5700 1.2600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 15 18 2 0 16 17 1 0 M END > (5430) ST011522 > (5430) C14H15NO2S > (5430) 261.344635009766 > (5430) > (5430) 68 > (5430) F > (5430) 10 > (5430) MyriaScreenII > (5430) http://myriascreen.com/ > (5430) c1(c(sc(c1C)Cc1ccccc1)N)C(=O)OC > (5430) methyl 2-amino-4-methyl-5-benzylthiophene-3-carboxylate > (5430) 3 > (5430) 4 > (5430) 3 > (5430) -4.34751892089844 > (5430) 4.22721529006958 > (5430) 2 > (5430) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.8600 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8800 -0.9700 0.0000 C 0 0 0 0 0 0 -0.9100 -1.9800 0.0000 C 0 0 0 0 0 0 -1.7900 -2.4800 0.0000 C 0 0 0 0 0 0 0.0000 -2.4800 0.0000 N 0 0 0 0 0 0 0.8600 -1.9800 0.0000 C 0 0 0 0 0 0 1.7400 -2.5200 0.0000 S 0 0 0 0 0 0 -1.7600 -0.4900 0.0000 C 0 0 0 0 0 0 -2.6500 -0.9700 0.0000 C 0 0 0 0 0 0 -1.7600 0.5300 0.0000 O 0 0 0 0 0 0 0.0000 0.5300 0.0000 C 0 0 0 0 0 0 0.8800 1.0100 0.0000 C 0 0 0 0 0 0 0.8800 2.0300 0.0000 C 0 0 0 0 0 0 0.0000 2.5200 0.0000 C 0 0 0 0 0 0 -0.8800 2.0300 0.0000 C 0 0 0 0 0 0 -0.8800 1.0100 0.0000 C 0 0 0 0 0 0 1.6400 0.9300 0.0000 N 0 0 0 0 0 0 1.7700 1.8900 0.0000 O 0 0 0 0 0 0 2.6500 1.0100 0.0000 O 0 0 0 0 0 0 1.7400 -0.4900 0.0000 C 0 0 0 0 0 0 2.6500 0.0400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 21 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 11 2 0 12 13 1 0 12 17 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 2 0 18 20 1 0 21 22 3 0 M CHG 2 18 1 20 -1 M END > (5431) ST011628 > (5431) C15H13N3O3S > (5431) 315.352630615234 > (5431) morpholine > (5431) 68 > (5431) G > (5431) 10 > (5431) MyriaScreenII > (5431) http://myriascreen.com/ > (5431) C=1(C(C(C(=O)C)=C(NC1S)C)c1c([N+]([O-])=O)cccc1)C#N > (5431) 5-acetyl-6-methyl-4-(2-nitrophenyl)-2-sulfanyl-1,4-dihydropyridine-3-carbonitr ile > (5431) 6 > (5431) 4 > (5431) 3 > (5431) -3.76348090171814 > (5431) 1.71463549137115 > (5431) 3 > (5431) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -0.4700 -1.9400 0.0000 C 0 0 0 0 0 0 -0.4700 -0.9300 0.0000 C 0 0 0 0 0 0 0.4000 -0.4600 0.0000 C 0 0 0 0 0 0 1.2600 -0.9300 0.0000 C 0 0 0 0 0 0 1.2600 -1.9400 0.0000 C 0 0 0 0 0 0 2.1500 -2.4700 0.0000 N 0 0 0 0 0 0 0.4000 -2.4300 0.0000 O 0 0 0 0 0 0 2.1500 -0.4100 0.0000 C 0 0 0 0 0 0 3.0300 0.1100 0.0000 N 0 0 0 0 0 0 0.4000 0.5500 0.0000 C 0 0 0 0 0 0 1.2600 1.0800 0.0000 C 0 0 0 0 0 0 1.2600 2.0900 0.0000 C 0 0 0 0 0 0 0.4000 2.5700 0.0000 C 0 0 0 0 0 0 -0.4700 2.0900 0.0000 C 0 0 0 0 0 0 -0.4700 1.0800 0.0000 C 0 0 0 0 0 0 0.4000 3.5700 0.0000 O 0 0 0 0 0 0 -0.4700 4.0600 0.0000 C 0 0 0 0 0 0 -1.3200 3.5700 0.0000 C 0 0 0 0 0 0 -0.4700 5.0800 0.0000 C 0 0 0 0 0 0 -1.4300 -0.6100 0.0000 C 0 0 0 0 0 0 -1.7800 0.3100 0.0000 C 0 0 0 0 0 0 -2.0000 -1.4200 0.0000 N 0 0 0 0 0 0 -1.4300 -2.2700 0.0000 N 0 0 0 0 0 0 -1.7500 -3.2000 0.0000 C 0 0 0 0 0 0 -2.7200 -3.4000 0.0000 C 0 0 0 0 0 0 -3.0300 -4.3400 0.0000 C 0 0 0 0 0 0 -2.3700 -5.0800 0.0000 C 0 0 0 0 0 0 -1.4100 -4.8800 0.0000 C 0 0 0 0 0 0 -1.1000 -3.9200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 17 19 1 0 20 21 1 0 20 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (5432) ST011680 > (5432) C23H22N4O2 > (5432) 386.453430175781 > (5432) > (5432) 68 > (5432) H > (5432) 10 > (5432) MyriaScreenII > (5432) http://myriascreen.com/ > (5432) c12c(C(c3ccc(OC(C)C)cc3)C(=C(O2)N)C#N)c(C)nn1c1ccccc1 > (5432) 6-amino-3-methyl-4-[4-(methylethoxy)phenyl]-1-phenyl-4H-pyrano[3,2-d]pyrazole- 5-carbonitrile > (5432) 6 > (5432) 4 > (5432) 1 > (5432) -5.30506801605225 > (5432) 5.2140908241272 > (5432) 2 > (5432) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 3.0400 4.2700 0.0000 C 0 0 0 0 0 0 2.1900 3.8000 0.0000 C 0 0 0 0 0 0 2.1900 2.7900 0.0000 C 0 0 0 0 0 0 1.3300 2.3000 0.0000 C 0 0 0 0 0 0 1.3300 1.2900 0.0000 C 0 0 0 0 0 0 2.1900 0.8100 0.0000 C 0 0 0 0 0 0 3.0400 1.2900 0.0000 C 0 0 0 0 0 0 3.0400 2.3000 0.0000 C 0 0 0 0 0 0 2.1900 -0.2300 0.0000 N 0 0 0 0 0 0 1.3000 -0.7300 0.0000 S 0 0 0 0 0 0 0.4300 -1.2700 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7600 0.0000 C 0 0 0 0 0 0 -1.3100 -1.2700 0.0000 C 0 0 0 0 0 0 -1.3100 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.7600 0.0000 C 0 0 0 0 0 0 0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 -2.1900 -2.7900 0.0000 N 0 0 0 0 0 0 -2.1900 -3.8000 0.0000 C 0 0 0 0 0 0 -1.3300 -4.2700 0.0000 C 0 0 0 0 0 0 -3.0400 -4.2700 0.0000 O 0 0 0 0 0 0 1.8100 -1.6100 0.0000 O 0 0 0 0 0 0 0.7700 0.1400 0.0000 O 0 0 0 0 0 0 1.3300 4.2700 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 21 2 0 10 22 2 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 18 19 1 0 18 20 2 0 M END > (5433) ST011798 > (5433) C16H16N2O4S > (5433) 332.380126953125 > (5433) > (5433) 68 > (5433) A > (5433) 11 > (5433) MyriaScreenII > (5433) http://myriascreen.com/ > (5433) CC(c1ccc(NS(c2ccc(NC(=O)C)cc2)(=O)=O)cc1)=O > (5433) N-(4-{[(4-acetylphenyl)amino]sulfonyl}phenyl)acetamide > (5433) 6 > (5433) 4 > (5433) 0 > (5433) -3.91261553764343 > (5433) 1.87016987800598 > (5433) 4 > (5433) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 2.3100 3.6300 0.0000 C 0 0 0 0 0 0 2.3100 2.6400 0.0000 C 0 0 0 0 0 0 1.4400 2.1300 0.0000 C 0 0 0 0 0 0 0.5700 2.6400 0.0000 C 0 0 0 0 0 0 0.5700 3.6300 0.0000 C 0 0 0 0 0 0 1.4400 4.1500 0.0000 C 0 0 0 0 0 0 -0.4000 3.9400 0.0000 N 0 0 0 0 0 0 -0.9600 3.1200 0.0000 N 0 0 0 0 0 0 -0.4000 2.3100 0.0000 N 0 0 0 0 0 0 -0.7000 1.3600 0.0000 S 0 0 0 0 0 0 -1.0300 0.4000 0.0000 C 0 0 0 0 0 0 -0.3700 -0.3400 0.0000 C 0 0 0 0 0 0 -0.7000 -1.2900 0.0000 C 0 0 0 0 0 0 -1.6400 -1.4900 0.0000 C 0 0 0 0 0 0 -2.3100 -0.7500 0.0000 C 0 0 0 0 0 0 -2.0100 0.1900 0.0000 C 0 0 0 0 0 0 -1.9500 -2.4600 0.0000 N 0 0 0 0 0 0 -1.2900 -3.2000 0.0000 C 0 0 0 0 0 0 -0.3200 -3.0000 0.0000 C 0 0 0 0 0 0 -1.6000 -4.1500 0.0000 O 0 0 0 0 0 0 0.2400 1.0400 0.0000 O 0 0 0 0 0 0 -1.6700 1.6700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 21 2 0 10 22 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 18 19 1 0 18 20 2 0 M END > (5434) ST011799 > (5434) C14H12N4O3S > (5434) 316.340454101563 > (5434) > (5434) 68 > (5434) B > (5434) 11 > (5434) MyriaScreenII > (5434) http://myriascreen.com/ > (5434) c1ccc2n(S(c3ccc(NC(=O)C)cc3)(=O)=O)nnc2c1 > (5434) N-[4-(benzotriazolylsulfonyl)phenyl]acetamide > (5434) 7 > (5434) 4 > (5434) 0 > (5434) -3.82404541969299 > (5434) 1.56730723381042 > (5434) 3 > (5434) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 3.3800 -2.0600 0.0000 C 0 0 0 0 0 0 3.3800 -3.0600 0.0000 C 0 0 0 0 0 0 2.5100 -3.5600 0.0000 C 0 0 0 0 0 0 1.6400 -3.0600 0.0000 C 0 0 0 0 0 0 1.6400 -2.0600 0.0000 C 0 0 0 0 0 0 2.5100 -1.5600 0.0000 C 0 0 0 0 0 0 0.6900 -1.7600 0.0000 N 0 0 0 0 0 0 0.1400 -2.5300 0.0000 C 0 0 0 0 0 0 0.6900 -3.3500 0.0000 S 0 0 0 0 0 0 -0.8600 -2.5300 0.0000 N 0 0 0 0 0 0 -1.3600 -1.6600 0.0000 S 0 0 0 0 0 0 -1.8800 -0.7900 0.0000 C 0 0 0 0 0 0 -1.3900 0.0900 0.0000 C 0 0 0 0 0 0 -1.8800 0.9400 0.0000 C 0 0 0 0 0 0 -2.8800 0.9400 0.0000 C 0 0 0 0 0 0 -3.3800 0.0600 0.0000 C 0 0 0 0 0 0 -2.8800 -0.8100 0.0000 C 0 0 0 0 0 0 -3.3800 1.8400 0.0000 N 0 0 0 0 0 0 -2.8600 2.6800 0.0000 C 0 0 0 0 0 0 -3.3000 3.5600 0.0000 C 0 0 0 0 0 0 -1.8600 2.6600 0.0000 O 0 0 0 0 0 0 -0.4900 -1.1600 0.0000 O 0 0 0 0 0 0 -2.2300 -2.1800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 11 22 2 0 11 23 2 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 18 19 1 0 19 20 1 0 19 21 2 0 M END > (5435) ST011800 > (5435) C15H13N3O3S2 > (5435) 347.418640136719 > (5435) > (5435) 68 > (5435) C > (5435) 11 > (5435) MyriaScreenII > (5435) http://myriascreen.com/ > (5435) c1cc2nc(NS(c3ccc(NC(=O)C)cc3)(=O)=O)sc2cc1 > (5435) N-{4-[(benzothiazol-2-ylamino)sulfonyl]phenyl}acetamide > (5435) 6 > (5435) 4 > (5435) 0 > (5435) -4.08623027801514 > (5435) 2.17576026916504 > (5435) 3 > (5435) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 2.6300 -5.0300 0.0000 C 0 0 0 0 0 0 2.5200 -4.0300 0.0000 C 0 0 0 0 0 0 1.6300 -3.6200 0.0000 C 0 0 0 0 0 0 0.8100 -4.2100 0.0000 C 0 0 0 0 0 0 0.9100 -5.1900 0.0000 C 0 0 0 0 0 0 1.8400 -5.6300 0.0000 C 0 0 0 0 0 0 -0.1100 -3.8000 0.0000 C 0 0 0 0 0 0 -0.2100 -2.8000 0.0000 C 0 0 0 0 0 0 0.5800 -2.1900 0.0000 C 0 0 0 0 0 0 0.4500 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4700 -0.8000 0.0000 N 0 0 0 0 0 0 -1.2700 -1.4200 0.0000 C 0 0 0 0 0 0 -1.1400 -2.3900 0.0000 C 0 0 0 0 0 0 -0.5800 0.2000 0.0000 S 0 0 0 0 0 0 -0.6800 1.1900 0.0000 C 0 0 0 0 0 0 -1.5800 1.6000 0.0000 C 0 0 0 0 0 0 -1.6800 2.6000 0.0000 C 0 0 0 0 0 0 -0.8500 3.1900 0.0000 C 0 0 0 0 0 0 0.0400 2.7800 0.0000 C 0 0 0 0 0 0 0.1400 1.7800 0.0000 C 0 0 0 0 0 0 -0.9100 4.1900 0.0000 N 0 0 0 0 0 0 -1.8000 4.6500 0.0000 C 0 0 0 0 0 0 -2.6300 4.0900 0.0000 C 0 0 0 0 0 0 -1.8600 5.6300 0.0000 O 0 0 0 0 0 0 -1.5800 0.0900 0.0000 O 0 0 0 0 0 0 0.4300 0.3000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 14 25 2 0 14 26 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 22 23 1 0 22 24 2 0 M END > (5436) ST011803 > (5436) C20H24N2O3S > (5436) 372.488250732422 > (5436) > (5436) 68 > (5436) D > (5436) 11 > (5436) MyriaScreenII > (5436) http://myriascreen.com/ > (5436) c1ccc(CC2CCN(S(c3ccc(NC(=O)C)cc3)(=O)=O)CC2)cc1 > (5436) N-(4-{[4-benzylpiperidyl]sulfonyl}phenyl)acetamide > (5436) 5 > (5436) 4 > (5436) 1 > (5436) -4.92674112319946 > (5436) 4.04206895828247 > (5436) 3 > (5436) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 3.0400 1.5100 0.0000 C 0 0 0 0 0 0 3.9000 2.0100 0.0000 C 0 0 0 0 0 0 3.8800 3.0100 0.0000 N 0 0 0 0 0 0 3.0200 3.5100 0.0000 C 0 0 0 0 0 0 2.1700 3.0100 0.0000 C 0 0 0 0 0 0 2.1700 2.0100 0.0000 C 0 0 0 0 0 0 1.3100 1.5100 0.0000 C 0 0 0 0 0 0 1.3300 0.5200 0.0000 N 0 0 0 0 0 0 0.4500 0.0000 0.0000 S 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.2900 0.0000 0.0000 C 0 0 0 0 0 0 -2.1400 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1400 -1.5000 0.0000 C 0 0 0 0 0 0 -1.2900 -1.9900 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 -3.0200 -1.9900 0.0000 N 0 0 0 0 0 0 -3.0400 -3.0100 0.0000 C 0 0 0 0 0 0 -2.1800 -3.5100 0.0000 C 0 0 0 0 0 0 -3.9000 -3.5100 0.0000 O 0 0 0 0 0 0 0.9700 -0.8600 0.0000 O 0 0 0 0 0 0 -0.0700 0.8800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 20 2 0 9 21 2 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 1 0 17 19 2 0 M END > (5437) ST011807 > (5437) C14H15N3O3S > (5437) 305.357513427734 > (5437) > (5437) 68 > (5437) E > (5437) 11 > (5437) MyriaScreenII > (5437) http://myriascreen.com/ > (5437) c1cnccc1CNS(c1ccc(NC(=O)C)cc1)(=O)=O > (5437) N-(4-{[(4-pyridylmethyl)amino]sulfonyl}phenyl)acetamide > (5437) 6 > (5437) 4 > (5437) 1 > (5437) -3.39937853813171 > (5437) 0.518845796585083 > (5437) 3 > (5437) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.1600 2.7600 0.0000 C 0 0 0 0 0 0 -2.1600 3.7500 0.0000 C 0 0 0 0 0 0 -1.3000 4.2500 0.0000 C 0 0 0 0 0 0 -0.4300 3.7500 0.0000 N 0 0 0 0 0 0 -0.4300 2.7600 0.0000 C 0 0 0 0 0 0 -1.3000 2.2700 0.0000 C 0 0 0 0 0 0 0.4300 2.2700 0.0000 N 0 0 0 0 0 0 0.4300 1.2500 0.0000 S 0 0 0 0 0 0 0.4300 0.2600 0.0000 C 0 0 0 0 0 0 1.2900 -0.2300 0.0000 C 0 0 0 0 0 0 1.2900 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2600 0.0000 C 0 0 0 0 0 0 0.4300 -2.7600 0.0000 N 0 0 0 0 0 0 1.2900 -3.2600 0.0000 C 0 0 0 0 0 0 2.1600 -2.7300 0.0000 C 0 0 0 0 0 0 1.2900 -4.2500 0.0000 O 0 0 0 0 0 0 1.4500 1.2500 0.0000 O 0 0 0 0 0 0 -0.5600 1.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 19 2 0 8 20 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 16 17 1 0 16 18 2 0 M END > (5438) ST011814 > (5438) C13H13N3O3S > (5438) 291.330627441406 > (5438) > (5438) 68 > (5438) F > (5438) 11 > (5438) MyriaScreenII > (5438) http://myriascreen.com/ > (5438) c1ccnc(NS(c2ccc(NC(=O)C)cc2)(=O)=O)c1 > (5438) N-{4-[(2-pyridylamino)sulfonyl]phenyl}acetamide > (5438) 6 > (5438) 4 > (5438) 0 > (5438) -3.44621348381042 > (5438) 0.968149363994598 > (5438) 3 > (5438) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.8000 3.9600 0.0000 C 0 0 0 0 0 0 2.0000 2.9600 0.0000 C 0 0 0 0 0 0 1.2200 2.3500 0.0000 C 0 0 0 0 0 0 0.2900 2.7000 0.0000 C 0 0 0 0 0 0 0.1300 3.7000 0.0000 C 0 0 0 0 0 0 0.9000 4.3100 0.0000 C 0 0 0 0 0 0 -0.8700 3.8600 0.0000 N 0 0 0 0 0 0 -1.3200 2.9600 0.0000 C 0 0 0 0 0 0 -0.6100 2.2500 0.0000 N 0 0 0 0 0 0 -0.7700 1.2500 0.0000 S 0 0 0 0 0 0 -0.9400 0.2600 0.0000 C 0 0 0 0 0 0 -1.8300 -0.0900 0.0000 C 0 0 0 0 0 0 -2.0000 -1.0900 0.0000 C 0 0 0 0 0 0 -1.2200 -1.7400 0.0000 C 0 0 0 0 0 0 -0.2900 -1.3600 0.0000 C 0 0 0 0 0 0 -0.1600 -0.3600 0.0000 C 0 0 0 0 0 0 -1.3200 -2.7400 0.0000 N 0 0 0 0 0 0 -0.5100 -3.3100 0.0000 C 0 0 0 0 0 0 0.3800 -2.9300 0.0000 C 0 0 0 0 0 0 -0.6500 -4.3100 0.0000 O 0 0 0 0 0 0 -1.7700 1.4200 0.0000 O 0 0 0 0 0 0 0.2200 1.0900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 21 2 0 10 22 2 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 18 19 1 0 18 20 2 0 M END > (5439) ST011816 > (5439) C15H13N3O3S > (5439) 315.352630615234 > (5439) > (5439) 68 > (5439) G > (5439) 11 > (5439) MyriaScreenII > (5439) http://myriascreen.com/ > (5439) c1ccc2n(S(c3ccc(NC(=O)C)cc3)(=O)=O)cnc2c1 > (5439) N-[4-(benzimidazolylsulfonyl)phenyl]acetamide > (5439) 6 > (5439) 4 > (5439) 0 > (5439) -4.01423931121826 > (5439) 2.04733920097351 > (5439) 3 > (5439) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.3100 1.2700 0.0000 C 0 0 0 0 0 0 -2.1800 0.7700 0.0000 C 0 0 0 0 0 0 -3.0400 1.2700 0.0000 C 0 0 0 0 0 0 -3.9000 0.7700 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0400 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1800 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -0.7500 0.0000 Cl 0 0 0 0 0 0 -1.3100 2.2700 0.0000 O 0 0 0 0 0 0 -0.4300 0.7500 0.0000 N 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 1.2900 0.7500 0.0000 C 0 0 0 0 0 0 1.2900 -0.2500 0.0000 N 0 0 0 0 0 0 2.1500 -0.7500 0.0000 C 0 0 0 0 0 0 2.1500 -1.7500 0.0000 C 0 0 0 0 0 0 3.0100 -2.2400 0.0000 C 0 0 0 0 0 0 3.8800 -1.7500 0.0000 C 0 0 0 0 0 0 3.8800 -0.7500 0.0000 C 0 0 0 0 0 0 3.0100 -0.2500 0.0000 C 0 0 0 0 0 0 4.7600 -2.2700 0.0000 F 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 10 11 1 0 10 22 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 21 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 21 22 1 0 M END > (5440) ST011822 > (5440) C17H16ClFN2O > (5440) 318.778015136719 > (5440) > (5440) 68 > (5440) H > (5440) 11 > (5440) MyriaScreenII > (5440) http://myriascreen.com/ > (5440) C(N1CCN(CC1)c1ccc(F)cc1)(c1ccc(Cl)cc1)=O > (5440) 4-chlorophenyl 4-(4-fluorophenyl)piperazinyl ketone > (5440) 3 > (5440) 4 > (5440) 0 > (5440) -4.67563152313232 > (5440) 4.11258506774902 > (5440) 1 > (5440) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.8300 1.9200 0.0000 C 0 0 0 0 0 0 0.8300 0.9600 0.0000 C 0 0 0 0 0 0 1.6600 0.4800 0.0000 N 0 0 0 0 0 0 2.5000 0.9600 0.0000 C 0 0 0 0 0 0 2.5000 1.9200 0.0000 N 0 0 0 0 0 0 3.3300 0.4800 0.0000 O 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -1.9200 0.0000 O 0 0 0 0 0 0 -1.6600 -2.4000 0.0000 C 0 0 0 0 0 0 -2.5000 0.9600 0.0000 O 0 0 0 0 0 0 -3.3300 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 2.4000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 16 1 0 M END > (5441) L163015 > (5441) C11H12N2O4 > (5441) 236.227355957031 > (5441) > (5441) 69 > (5441) A > (5441) 2 > (5441) MyriaScreenII > (5441) http://myriascreen.com/ > (5441) C1(C(NC(N1)=O)c1cc(cc(c1)OC)OC)=O > (5441) 5-(3,5-dimethoxyphenyl)-1,3-diazolidine-2,4-dione > (5441) 6 > (5441) 4 > (5441) 2 > (5441) -2.91515779495239 > (5441) 0.266614466905594 > (5441) 4 > (5441) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.0300 0.9100 0.0000 C 0 0 0 0 0 0 -1.9000 0.4600 0.0000 C 0 0 0 0 0 0 -2.2800 -0.3600 0.0000 C 0 0 0 0 0 0 -1.3900 -0.0200 0.0000 C 0 0 0 0 0 0 -0.6500 -0.4300 0.0000 C 0 0 0 0 0 0 -0.2100 0.4300 0.0000 C 0 0 0 0 0 0 0.6200 0.9100 0.0000 C 0 0 0 0 0 0 0.6200 1.8700 0.0000 O 0 0 0 0 0 0 1.4500 2.3500 0.0000 C 0 0 0 0 0 0 1.4500 0.4300 0.0000 O 0 0 0 0 0 0 0.1800 -0.9100 0.0000 C 0 0 0 0 0 0 0.1800 -1.8700 0.0000 O 0 0 0 0 0 0 -0.6500 -2.3500 0.0000 C 0 0 0 0 0 0 1.0200 -0.4300 0.0000 O 0 0 0 0 0 0 -1.3900 1.7800 0.0000 O 0 0 0 0 0 0 -0.5500 1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 15 1 0 1 16 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 2 0 5 11 1 0 6 7 1 0 7 8 1 0 7 10 2 0 8 9 1 0 11 12 1 0 11 14 2 0 12 13 1 0 M END > (5442) L163392 > (5442) C11H12O5 > (5442) 224.213287353516 > (5442) > (5442) 69 > (5442) B > (5442) 2 > (5442) MyriaScreenII > (5442) http://myriascreen.com/ > (5442) C=1C2(C(=C(C(C1)O2)C(OC)=O)C(OC)=O)C > (5442) methyl 3-(methoxycarbonyl)-1-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbo xylate > (5442) 5 > (5442) 4 > (5442) 4 > (5442) -3.33697938919067 > (5442) 1.45848643779755 > (5442) 5 > (5442) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -1.2300 -0.4700 0.0000 N 0 0 0 0 0 0 -2.0500 0.0000 0.0000 C 0 0 0 0 0 0 -2.0500 0.9500 0.0000 C 0 0 0 0 0 0 -0.4100 0.9500 0.0000 C 0 0 0 0 0 0 -0.4100 0.0000 0.0000 C 0 0 0 0 0 0 0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 0.4100 -1.4200 0.0000 O 0 0 0 0 0 0 1.2300 0.0000 0.0000 C 0 0 0 0 0 0 2.0500 -0.4700 0.0000 C 0 0 0 0 0 0 2.8700 0.0000 0.0000 C 0 0 0 0 0 0 2.0500 -1.4200 0.0000 O 0 0 0 0 0 0 0.4100 1.4200 0.0000 C 0 0 0 0 0 0 -2.8700 1.4200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 13 1 0 4 5 2 0 4 12 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 M END > (5443) L164038 > (5443) C10H13NO2 > (5443) 179.218765258789 > (5443) > (5443) 69 > (5443) C > (5443) 2 > (5443) MyriaScreenII > (5443) http://myriascreen.com/ > (5443) [nH]1cc(c(c1C(=O)CC(C)=O)C)C > (5443) 1-(3,4-dimethylpyrrol-2-yl)butane-1,3-dione > (5443) 3 > (5443) 4 > (5443) 3 > (5443) -2.94970393180847 > (5443) 0.745214641094208 > (5443) 2 > (5443) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -0.8500 -2.0900 0.0000 C 0 0 0 0 0 0 -0.0500 -1.5000 0.0000 N 0 0 0 0 0 0 0.7600 -2.0800 0.0000 C 0 0 0 0 0 0 1.7500 -1.7000 0.0000 C 0 0 0 0 0 0 2.0700 -0.8100 0.0000 C 0 0 0 0 0 0 1.5000 0.0100 0.0000 N 0 0 0 0 0 0 2.1100 0.8000 0.0000 C 0 0 0 0 0 0 1.8000 1.7500 0.0000 C 0 0 0 0 0 0 0.8200 2.1000 0.0000 C 0 0 0 0 0 0 0.0100 1.5000 0.0000 N 0 0 0 0 0 0 -0.7900 2.0800 0.0000 C 0 0 0 0 0 0 -1.7300 1.7400 0.0000 C 0 0 0 0 0 0 -2.0900 0.8000 0.0000 C 0 0 0 0 0 0 -1.5200 -0.0200 0.0000 N 0 0 0 0 0 0 -2.1200 -0.8100 0.0000 C 0 0 0 0 0 0 -1.8000 -1.7800 0.0000 C 0 0 0 0 0 0 -2.0600 -2.7500 0.0000 C 0 0 0 0 0 0 -2.8000 -1.7800 0.0000 C 0 0 0 0 0 0 -3.0500 -0.4900 0.0000 C 0 0 0 0 0 0 -3.0500 0.5100 0.0000 C 0 0 0 0 0 0 -2.7300 1.7400 0.0000 C 0 0 0 0 0 0 -1.9900 2.7100 0.0000 C 0 0 0 0 0 0 -0.4900 3.0300 0.0000 C 0 0 0 0 0 0 0.5100 3.0300 0.0000 C 0 0 0 0 0 0 1.8000 2.7500 0.0000 C 0 0 0 0 0 0 2.8000 1.7500 0.0000 C 0 0 0 0 0 0 3.0500 0.4700 0.0000 C 0 0 0 0 0 0 3.0500 -0.5300 0.0000 C 0 0 0 0 0 0 2.7500 -1.7000 0.0000 C 0 0 0 0 0 0 1.7500 -2.7000 0.0000 C 0 0 0 0 0 0 0.4500 -3.0300 0.0000 C 0 0 0 0 0 0 -0.5500 -3.0300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 32 2 0 2 3 1 0 3 4 1 0 3 31 2 0 4 5 1 0 4 29 1 0 4 30 1 0 5 6 1 0 5 28 2 0 6 7 1 0 7 8 1 0 7 27 2 0 8 9 1 0 8 25 1 0 8 26 1 0 9 10 1 0 9 24 2 0 10 11 1 0 11 12 1 0 11 23 2 0 12 13 1 0 12 21 1 0 12 22 1 0 13 14 1 0 13 20 2 0 14 15 1 0 15 16 1 0 15 19 2 0 16 17 1 0 16 18 1 0 19 20 1 0 23 24 1 0 27 28 1 0 31 32 1 0 M END > (5444) L164917 > (5444) C28H36N4 > (5444) 428.620788574219 > (5444) > (5444) 69 > (5444) D > (5444) 2 > (5444) MyriaScreenII > (5444) http://myriascreen.com/ > (5444) c12[nH]c(C(c3[nH]c(C(C)(C)c4[nH]c(C(c5[nH]c(C1(C)C)cc5)(C)C)cc4)cc3)(C)C)cc2 > (5444) 2,2,7,7,12,12,17,17-octamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1<3,6>.1< 8,11>.1<13,16>]tetracosa-1(20),3,5,8,10,13,15,18-octaene > (5444) 4 > (5444) 3 > (5444) 0 > (5444) -6.19448900222778 > (5444) 7.6561598777771 > (5444) 0 > (5444) 4 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 O 0 0 0 0 0 0 1.3000 0.2500 0.0000 N 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 O 0 0 0 0 0 0 2.1600 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 O 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 O 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (5445) L165182 > (5445) C10H16N2O4 > (5445) 228.248123168945 > (5445) > (5445) 69 > (5445) E > (5445) 2 > (5445) MyriaScreenII > (5445) http://myriascreen.com/ > (5445) C(C(=O)N1CCOCC1)(=O)N1CCOCC1 > (5445) 1,2-dimorpholin-4-ylethane-1,2-dione > (5445) 6 > (5445) 4 > (5445) 1 > (5445) -2.74081587791443 > (5445) -0.803666651248932 > (5445) 4 > (5445) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.3700 1.1400 0.0000 O 0 0 0 0 0 0 -3.1600 1.6000 0.0000 C 0 0 0 0 0 0 -3.9500 1.1400 0.0000 C 0 0 0 0 0 0 -3.1600 -0.2300 0.0000 C 0 0 0 0 0 0 -2.3700 0.2300 0.0000 C 0 0 0 0 0 0 -1.5800 -0.2300 0.0000 C 0 0 0 0 0 0 -0.7900 0.2300 0.0000 C 0 0 0 0 0 0 0.0000 -0.2300 0.0000 O 0 0 0 0 0 0 0.7900 0.2300 0.0000 C 0 0 0 0 0 0 0.7900 1.1400 0.0000 C 0 0 0 0 0 0 -0.7900 1.1400 0.0000 C 0 0 0 0 0 0 1.5800 -0.2300 0.0000 C 0 0 0 0 0 0 1.5800 -1.1400 0.0000 C 0 0 0 0 0 0 1.5800 0.6800 0.0000 C 0 0 0 0 0 0 2.3700 0.2300 0.0000 C 0 0 0 0 0 0 3.1600 -0.2300 0.0000 O 0 0 0 0 0 0 3.9500 0.2300 0.0000 C 0 0 0 0 0 0 3.9500 1.1400 0.0000 C 0 0 0 0 0 0 2.3700 1.1400 0.0000 C 0 0 0 0 0 0 -1.5900 -1.1400 0.0000 C 0 0 0 0 0 0 -1.5800 0.6800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 12 14 1 0 12 15 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (5446) L165379 > (5446) C18H20O3 > (5446) 284.355010986328 > (5446) > (5446) 69 > (5446) F > (5446) 2 > (5446) MyriaScreenII > (5446) http://myriascreen.com/ > (5446) o1cccc1C(c1oc(cc1)C(C)(C)c1occc1)(C)C > (5446) 2,5-bis(1-(2-furyl)-isopropyl)furan > (5446) 3 > (5446) 3 > (5446) 4 > (5446) -5.38252735137939 > (5446) 6.8442006111145 > (5446) 3 > (5446) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.5000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.5000 0.0000 O 0 0 0 0 0 0 -0.8700 2.5000 0.0000 O 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 O 0 0 0 0 0 0 0.8700 -2.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 2 0 10 12 1 0 M END > (5447) L165565 > (5447) C4H4N4O4 > (5447) 172.100326538086 > (5447) > (5447) 69 > (5447) G > (5447) 2 > (5447) MyriaScreenII > (5447) http://myriascreen.com/ > (5447) n1nc([nH][nH]c1C(O)=O)C(=O)O > (5447) 1,2-dihydro-1,2,4,5-tetraazine-3,6-dicarboxylic acid > (5447) 8 > (5447) 4 > (5447) 4 > (5447) -1.69516158103943 > (5447) -0.852781534194946 > (5447) 4 > (5447) 4 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.4500 0.0000 N 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 0.0000 0.0000 C 0 0 0 0 0 0 0.8400 0.0000 0.0000 C 0 0 0 0 0 0 0.8300 -0.9700 0.0000 C 0 0 0 0 0 0 1.6800 0.4800 0.0000 C 0 0 0 0 0 0 2.5200 0.0000 0.0000 N 0 0 0 0 0 0 3.3600 0.4800 0.0000 C 0 0 0 0 0 0 4.2000 0.0000 0.0000 C 0 0 0 0 0 0 4.2000 -0.9700 0.0000 O 0 0 0 0 0 0 3.3600 -1.4500 0.0000 C 0 0 0 0 0 0 2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 1.6800 1.4500 0.0000 O 0 0 0 0 0 0 -1.6800 0.4800 0.0000 C 0 0 0 0 0 0 -2.5200 0.0000 0.0000 N 0 0 0 0 0 0 -3.3600 0.4800 0.0000 C 0 0 0 0 0 0 -4.2000 0.0000 0.0000 C 0 0 0 0 0 0 -4.2000 -0.9700 0.0000 O 0 0 0 0 0 0 -3.3600 -1.4500 0.0000 C 0 0 0 0 0 0 -2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 1.4500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 14 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 13 2 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 14 15 1 0 14 21 2 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (5448) L165743 > (5448) C14H19N3O4 > (5448) 293.322692871094 > (5448) > (5448) 69 > (5448) H > (5448) 2 > (5448) MyriaScreenII > (5448) http://myriascreen.com/ > (5448) [nH]1cc(c(c1)C(N1CCOCC1)=O)C(N1CCOCC1)=O > (5448) morpholin-4-yl 4-(morpholin-4-ylcarbonyl)pyrrol-3-yl ketone > (5448) 7 > (5448) 4 > (5448) 2 > (5448) -2.8384575843811 > (5448) -1.55274903774261 > (5448) 4 > (5448) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 0.2300 0.5900 0.0000 C 0 0 0 0 0 0 -0.6200 0.1500 0.0000 C 0 0 0 0 0 0 -1.0000 -0.6600 0.0000 C 0 0 0 0 0 0 -0.1200 -0.3200 0.0000 C 0 0 0 0 0 0 0.6100 -0.7300 0.0000 C 0 0 0 0 0 0 1.0400 0.1200 0.0000 C 0 0 0 0 0 0 0.1900 -1.5700 0.0000 C 0 0 0 0 0 0 -0.7600 -1.5700 0.0000 C 0 0 0 0 0 0 -1.4200 -2.2400 0.0000 C 0 0 0 0 0 0 -1.1800 -3.1500 0.0000 N 0 0 0 0 0 0 -1.7000 -1.5700 0.0000 C 0 0 0 0 0 0 -2.1700 -2.3900 0.0000 N 0 0 0 0 0 0 0.6600 -2.3900 0.0000 C 0 0 0 0 0 0 1.6100 -2.3900 0.0000 N 0 0 0 0 0 0 1.1300 -1.5700 0.0000 C 0 0 0 0 0 0 1.6100 -0.7500 0.0000 N 0 0 0 0 0 0 -0.1200 1.4500 0.0000 C 0 0 0 0 0 0 -0.9900 1.8100 0.0000 O 0 0 0 0 0 0 -1.7400 1.2300 0.0000 C 0 0 0 0 0 0 -2.6200 1.5900 0.0000 C 0 0 0 0 0 0 -1.6200 0.2900 0.0000 C 0 0 0 0 0 0 -1.8700 2.1700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 17 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 17 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 13 1 0 7 15 1 0 8 9 1 0 8 11 1 0 9 10 3 0 11 12 3 0 13 14 3 0 15 16 3 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 M END > (5449) L166081 > (5449) C17H16N4O > (5449) 292.340393066406 > (5449) > (5449) 69 > (5449) A > (5449) 3 > (5449) MyriaScreenII > (5449) http://myriascreen.com/ > (5449) C12C3C4C(C(C13)C(C4(C#N)C#N)(C#N)C#N)C2OC(C)(C)C > (5449) 5-(tert-butoxy)tetracyclo[4.3.0.0<2,4>.0<3,7>]nonane-8,8,9,9-tetracarbonitrile > (5449) 5 > (5449) 4 > (5449) 1 > (5449) -3.39593839645386 > (5449) 0.330220073461533 > (5449) 1 > (5449) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 22 0 0 0 0 0 0 0 0999 V2000 -0.7000 1.1700 0.0000 N 0 0 0 0 0 0 -1.5100 1.6400 0.0000 C 0 0 0 0 0 0 -1.5100 2.5800 0.0000 C 0 0 0 0 0 0 0.1100 2.5800 0.0000 C 0 0 0 0 0 0 0.1100 1.6400 0.0000 C 0 0 0 0 0 0 0.9200 1.1700 0.0000 C 0 0 0 0 0 0 0.9200 0.2300 0.0000 C 0 0 0 0 0 0 0.1000 -0.2300 0.0000 N 0 0 0 0 0 0 0.1000 -1.1700 0.0000 C 0 0 0 0 0 0 0.9200 -1.6400 0.0000 C 0 0 0 0 0 0 1.7300 -0.2300 0.0000 C 0 0 0 0 0 0 2.6700 -0.2300 0.0000 C 0 0 0 0 0 0 3.1400 0.5800 0.0000 C 0 0 0 0 0 0 0.9200 -2.5800 0.0000 C 0 0 0 0 0 0 1.7300 -3.0500 0.0000 C 0 0 0 0 0 0 -0.7100 -1.6400 0.0000 C 0 0 0 0 0 0 0.9200 3.0500 0.0000 C 0 0 0 0 0 0 1.7400 2.5800 0.0000 C 0 0 0 0 0 0 -2.3200 3.0500 0.0000 C 0 0 0 0 0 0 -3.1400 2.5800 0.0000 C 0 0 0 0 0 0 -2.3200 1.1700 0.0000 C 0 0 0 0 0 0 -2.3400 3.4600 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 21 1 0 3 4 1 0 3 19 1 0 4 5 2 0 4 17 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 11 1 0 8 9 2 0 9 10 1 0 9 16 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 1 0 14 15 1 0 17 18 1 0 19 20 1 0 M END > (5450) L166278 > (5450) C19H29BrN2 > (5450) 365.356750488281 > (5450) > (5450) 69 > (5450) B > (5450) 3 > (5450) MyriaScreenII > (5450) http://myriascreen.com/ > (5450) [nH]1c(c(c(c1/C=C1/N=C(C(=C1CC)CC)C)CC)CC)C.Br > (5450) 2-[(3,4-diethyl-5-methylpyrrol-2-yl)methylene]-3,4-diethyl-5-methylpyrrole, br omide > (5450) 2 > (5450) 3 > (5450) 5 > (5450) -5.7388334274292 > (5450) 7.27322244644165 > (5450) 0 > (5450) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -0.0600 2.3000 0.0000 N 0 0 0 0 0 0 -0.8500 2.7600 0.0000 C 0 0 0 0 0 0 -1.6500 2.3000 0.0000 C 0 0 0 0 0 0 -0.8600 0.9200 0.0000 C 0 0 0 0 0 0 -0.0600 1.3800 0.0000 C 0 0 0 0 0 0 0.7300 0.9200 0.0000 C 0 0 0 0 0 0 0.7300 0.0000 0.0000 C 0 0 0 0 0 0 -0.0700 -0.4600 0.0000 N 0 0 0 0 0 0 -0.0700 -1.3800 0.0000 C 0 0 0 0 0 0 0.7300 -1.8400 0.0000 C 0 0 0 0 0 0 1.5300 -0.4600 0.0000 C 0 0 0 0 0 0 2.4500 -0.4600 0.0000 C 0 0 0 0 0 0 0.7300 -2.7600 0.0000 C 0 0 0 0 0 0 1.5300 1.3800 0.0000 C 0 0 0 0 0 0 -0.8600 0.0000 0.0000 C 0 0 0 0 0 0 -2.4500 2.7700 0.0000 C 0 0 0 0 0 0 -0.3700 -2.9800 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 16 1 0 4 5 2 0 4 15 1 0 5 6 1 0 6 7 2 0 6 14 1 0 7 8 1 0 7 11 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 M END > (5451) L166294 > (5451) C14H19ClN2 > (5451) 250.771041870117 > (5451) > (5451) 69 > (5451) C > (5451) 3 > (5451) MyriaScreenII > (5451) http://myriascreen.com/ > (5451) [nH]1cc(c(c1/C(=C1/N=CC(=C1C)C)C)C)C.Cl > (5451) 2-[(3,4-dimethylpyrrol-2-yl)ethylidene]-3,4-dimethylpyrrole, chloride > (5451) 2 > (5451) 4 > (5451) 1 > (5451) -4.6121940612793 > (5451) 4.98507308959961 > (5451) 0 > (5451) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.3900 1.8000 0.0000 C 0 0 0 0 0 0 -1.1700 1.3500 0.0000 C 0 0 0 0 0 0 -1.9500 2.7000 0.0000 C 0 0 0 0 0 0 -1.1700 3.1500 0.0000 C 0 0 0 0 0 0 -0.3900 2.7000 0.0000 N 0 0 0 0 0 0 0.3900 1.3500 0.0000 C 0 0 0 0 0 0 0.3900 0.4500 0.0000 N 0 0 0 0 0 0 1.1700 0.0000 0.0000 C 0 0 0 0 0 0 1.9500 0.4500 0.0000 C 0 0 0 0 0 0 1.1700 1.8000 0.0000 C 0 0 0 0 0 0 1.1700 -0.9000 0.0000 C 0 0 0 0 0 0 0.3900 -1.3500 0.0000 N 0 0 0 0 0 0 0.3900 -2.2500 0.0000 C 0 0 0 0 0 0 1.1700 -2.7000 0.0000 C 0 0 0 0 0 0 1.9500 -1.3500 0.0000 C 0 0 0 0 0 0 -0.3900 0.0000 0.0000 C 0 0 0 0 0 0 -0.3900 -0.9000 0.0000 C 0 0 0 0 0 0 -1.1700 0.4500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 6 7 1 0 6 10 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 16 18 2 0 M END > (5452) L166359 > (5452) C14H17N3O > (5452) 243.30859375 > (5452) > (5452) 69 > (5452) D > (5452) 3 > (5452) MyriaScreenII > (5452) http://myriascreen.com/ > (5452) c1(ccc[nH]1)C1N(C(CC1)c1[nH]ccc1)C(C)=O > (5452) 1-acetyl-2,5-dipyrrol-2-ylpyrrolidine > (5452) 4 > (5452) 4 > (5452) 2 > (5452) -3.7046434879303 > (5452) 2.32750177383423 > (5452) 1 > (5452) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.6100 -0.2300 0.0000 O 0 0 0 0 0 0 -2.4200 0.2300 0.0000 C 0 0 0 0 0 0 -2.4200 1.1700 0.0000 C 0 0 0 0 0 0 -0.8000 1.1700 0.0000 C 0 0 0 0 0 0 -0.8100 0.2300 0.0000 C 0 0 0 0 0 0 0.0000 -0.2300 0.0000 C 0 0 0 0 0 0 0.8100 0.2300 0.0000 C 0 0 0 0 0 0 1.6100 -0.2300 0.0000 O 0 0 0 0 0 0 2.4200 0.2300 0.0000 C 0 0 0 0 0 0 2.4200 1.1700 0.0000 C 0 0 0 0 0 0 0.8100 1.1700 0.0000 C 0 0 0 0 0 0 3.2200 -0.2300 0.0000 C 0 0 0 0 0 0 4.0300 0.2300 0.0000 O 0 0 0 0 0 0 3.2200 -1.1700 0.0000 O 0 0 0 0 0 0 0.0000 -1.1600 0.0000 C 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 -3.2200 -0.2300 0.0000 C 0 0 0 0 0 0 -3.2200 -1.1600 0.0000 O 0 0 0 0 0 0 -4.0300 0.2300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 17 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 15 1 0 6 16 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 12 14 2 0 17 18 1 0 17 19 2 0 M END > (5453) L167010 > (5453) C13H12O6 > (5453) 264.234680175781 > (5453) > (5453) 69 > (5453) E > (5453) 3 > (5453) MyriaScreenII > (5453) http://myriascreen.com/ > (5453) o1c(ccc1C(c1oc(cc1)C(O)=O)(C)C)C(O)=O > (5453) 5-[1-(5-carboxy(2-furyl))-isopropyl]furan-2-carboxylic acid > (5453) 6 > (5453) 4 > (5453) 6 > (5453) -3.61658954620361 > (5453) 3.10488080978394 > (5453) 6 > (5453) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 1 0 0 0 0 0999 V2000 0.0000 0.4300 0.0000 C 0 0 0 0 0 0 -0.5000 -0.4300 0.0000 C 0 0 1 0 0 0 -0.5000 -1.0800 0.0000 H 0 0 0 0 0 0 0.5000 -0.4300 0.0000 C 0 0 2 0 0 0 0.5000 -1.0800 0.0000 H 0 0 0 0 0 0 1.3700 -0.9300 0.0000 C 0 0 0 0 0 0 2.2300 -0.4300 0.0000 O 0 0 0 0 0 0 1.3700 -1.9300 0.0000 O 0 0 0 0 0 0 -1.3700 0.0700 0.0000 C 0 0 0 0 0 0 -2.2300 -0.4300 0.0000 O 0 0 0 0 0 0 -1.3700 1.0700 0.0000 O 0 0 0 0 0 0 0.0000 1.4300 0.0000 C 0 0 0 0 0 0 2 1 1 0 4 1 1 0 1 12 2 0 2 3 1 6 2 4 1 0 2 9 1 0 4 5 1 1 4 6 1 0 6 7 1 0 6 8 2 0 9 10 1 0 9 11 2 0 M END > (5454) L167959 > (5454) C6H6O4 > (5454) 142.111236572266 > (5454) > (5454) 69 > (5454) F > (5454) 3 > (5454) MyriaScreenII > (5454) http://myriascreen.com/ > (5454) C1([C@@H]([C@H]1C(O)=O)C(O)=O)=C > (5454) (1R,2R)-3-methylenecyclopropane-1,2-dicarboxylic acid > (5454) 4 > (5454) 4 > (5454) 2 > (5454) -2.20447754859924 > (5454) -1.10329044982791E-02 > (5454) 4 > (5454) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 1.0500 0.0000 C 0 0 0 0 0 0 -0.9000 0.6100 0.0000 C 0 0 0 0 0 0 -1.1200 -0.3600 0.0000 C 0 0 0 0 0 0 -0.5000 -1.1400 0.0000 C 0 0 0 0 0 0 0.5000 -1.1400 0.0000 C 0 0 0 0 0 0 1.1200 -0.3600 0.0000 C 0 0 0 0 0 0 0.9000 0.6100 0.0000 C 0 0 0 0 0 0 1.6800 1.2400 0.0000 Br 0 0 0 0 0 0 0.9300 -2.0500 0.0000 Br 0 0 0 0 0 0 -1.6800 1.2400 0.0000 Br 0 0 0 0 0 0 0.0000 2.0500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 11 2 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 M END > (5455) L168009 > (5455) C7H3Br3O > (5455) 342.812225341797 > (5455) > (5455) 69 > (5455) G > (5455) 3 > (5455) MyriaScreenII > (5455) http://myriascreen.com/ > (5455) c1(c(ccc(cc1Br)Br)Br)=O > (5455) 2,4,7-tribromocyclohepta-2,4,6-trien-1-one > (5455) 1 > (5455) 4 > (5455) 0 > (5455) -3.68157625198364 > (5455) 2.95368194580078 > (5455) 1 > (5455) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -5.0600 1.2200 0.0000 N 0 0 0 0 0 0 -4.2200 1.7100 0.0000 S 0 0 0 0 0 0 -3.3800 1.2200 0.0000 C 0 0 0 0 0 0 -2.5300 1.7100 0.0000 C 0 0 0 0 0 0 -1.6900 1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3800 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2200 0.0000 N 0 0 0 0 0 0 0.0000 -1.7100 0.0000 C 0 0 0 0 0 0 0.8400 -1.2200 0.0000 O 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 1.6900 0.2400 0.0000 C 0 0 0 0 0 0 2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 3.3800 0.2400 0.0000 C 0 0 0 0 0 0 3.3800 1.2200 0.0000 C 0 0 0 0 0 0 2.5300 1.7100 0.0000 C 0 0 0 0 0 0 1.6900 1.2200 0.0000 C 0 0 0 0 0 0 4.2200 1.7100 0.0000 S 0 0 0 0 0 0 5.0600 1.2200 0.0000 N 0 0 0 0 0 0 4.2200 2.6800 0.0000 O 0 0 0 0 0 0 4.2200 0.7300 0.0000 O 0 0 0 0 0 0 0.0000 -2.6800 0.0000 O 0 0 0 0 0 0 -4.2200 2.6800 0.0000 O 0 0 0 0 0 0 -4.2200 0.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 25 2 0 2 26 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 1 0 11 24 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 20 22 2 0 20 23 2 0 M END > (5456) L168580 > (5456) C15H13N3O6S2 > (5456) 395.416839599609 > (5456) > (5456) 69 > (5456) H > (5456) 3 > (5456) MyriaScreenII > (5456) http://myriascreen.com/ > (5456) NS(c1ccc(cc1)c1[nH]c(oc1c1ccc(cc1)S(N)(=O)=O)=O)(=O)=O > (5456) 4-[2-oxo-5-(4-sulfamoylphenyl)-1,3-oxazolin-4-yl]benzenesulfonamide > (5456) 9 > (5456) 4 > (5456) 0 > (5456) -3.48264050483704 > (5456) 0.776031851768494 > (5456) 6 > (5456) 5 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 O 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 -3.0300 1.0000 0.0000 O 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 10 1 0 9 17 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 1 0 M END > (5457) L169951 > (5457) C15H15NO3 > (5457) 257.289031982422 > (5457) > (5457) 69 > (5457) A > (5457) 4 > (5457) MyriaScreenII > (5457) http://myriascreen.com/ > (5457) c1c(cc(cc1OC)C(Nc1ccccc1)=O)OC > (5457) (3,5-dimethoxyphenyl)-N-benzamide > (5457) 4 > (5457) 4 > (5457) 2 > (5457) -4.01660919189453 > (5457) 3.12868309020996 > (5457) 3 > (5457) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 N 0 0 0 0 0 0 0.8700 -2.0000 0.0000 O 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 Br 0 0 0 0 0 0 -0.8700 2.0000 0.0000 O 0 0 0 0 0 0 -1.7300 2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 11 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 12 13 1 0 M END > (5458) L170755 > (5458) C9H10BrNO2 > (5458) 244.087936401367 > (5458) > (5458) 69 > (5458) B > (5458) 4 > (5458) MyriaScreenII > (5458) http://myriascreen.com/ > (5458) c1c(c(cc(c1)/C=N/OC)Br)OC > (5458) 4-((1Z)-2-methoxy-2-azavinyl)-2-bromo-1-methoxybenzene > (5458) 3 > (5458) 4 > (5458) 3 > (5458) -3.68427658081055 > (5458) 2.91409707069397 > (5458) 2 > (5458) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 N 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 N 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.5000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 3.9000 2.5000 0.0000 F 0 0 0 0 0 0 3.9000 0.5000 0.0000 F 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 N 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 O 0 0 0 0 0 0 -3.0300 0.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 20 22 1 0 M CHG 2 20 1 22 -1 M END > (5459) L171298 > (5459) C14H8F2N4O2 > (5459) 302.240081787109 > (5459) > (5459) 69 > (5459) C > (5459) 4 > (5459) MyriaScreenII > (5459) http://myriascreen.com/ > (5459) c12c(ncnc1Nc1cc(c(cc1)F)F)ccc(c2)[N+](=O)[O-] > (5459) (3,4-difluorophenyl)(6-nitroquinazolin-4-yl)amine > (5459) 6 > (5459) 4 > (5459) 0 > (5459) -3.77648162841797 > (5459) 2.0700671672821 > (5459) 2 > (5459) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.5300 1.2200 0.0000 C 0 0 0 0 0 0 -2.5300 0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 N 0 0 0 0 0 0 -0.8400 1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 -2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 -3.3700 -1.2200 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 O 0 0 0 0 0 0 1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 3.3700 -1.2200 0.0000 C 0 0 0 0 0 0 3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 2.5300 0.2400 0.0000 C 0 0 0 0 0 0 4.2200 -1.7000 0.0000 Br 0 0 0 0 0 0 -3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 -4.2200 0.2400 0.0000 C 0 0 0 0 0 0 -4.2200 1.2200 0.0000 C 0 0 0 0 0 0 -3.3700 1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 9 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 3 0 12 13 2 0 12 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (5460) L172774 > (5460) C20H11BrN2O > (5460) 375.224212646484 > (5460) > (5460) 69 > (5460) D > (5460) 4 > (5460) MyriaScreenII > (5460) http://myriascreen.com/ > (5460) c12c(c3n(cc1)c(cc3C#N)C(=O)c1ccc(cc1)Br)cccc2 > (5460) 8-[(4-bromophenyl)carbonyl]-7-hydropyrrolo[2,1-a]isoquinoline-10-carbonitrile > (5460) 3 > (5460) 4 > (5460) 1 > (5460) -5.2351713180542 > (5460) 5.39247417449951 > (5460) 1 > (5460) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.9600 1.2200 0.0000 C 0 0 0 0 0 0 -2.9600 0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2700 0.2400 0.0000 N 0 0 0 0 0 0 -1.2700 1.2200 0.0000 C 0 0 0 0 0 0 -2.1100 1.7100 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 -2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 -2.9600 -1.7100 0.0000 C 0 0 0 0 0 0 -2.9600 -2.6800 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 O 0 0 0 0 0 0 1.2700 -0.2400 0.0000 C 0 0 0 0 0 0 1.2700 -1.2200 0.0000 C 0 0 0 0 0 0 2.1100 -1.7100 0.0000 C 0 0 0 0 0 0 2.9600 -1.2200 0.0000 C 0 0 0 0 0 0 2.9600 -0.2400 0.0000 C 0 0 0 0 0 0 2.1100 0.2400 0.0000 C 0 0 0 0 0 0 3.8000 0.2400 0.0000 O 0 0 0 0 0 0 4.6500 -0.2400 0.0000 C 0 0 0 0 0 0 3.8000 -1.7100 0.0000 O 0 0 0 0 0 0 4.6500 -1.2200 0.0000 C 0 0 0 0 0 0 -3.8000 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6500 0.2400 0.0000 C 0 0 0 0 0 0 -4.6500 1.2200 0.0000 C 0 0 0 0 0 0 -3.8000 1.7100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 9 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 3 0 12 13 2 0 12 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 20 1 0 20 21 1 0 22 23 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (5461) L172812 > (5461) C22H16N2O3 > (5461) 356.380706787109 > (5461) > (5461) 69 > (5461) E > (5461) 4 > (5461) MyriaScreenII > (5461) http://myriascreen.com/ > (5461) c12c(c3n(cc1)c(cc3C#N)C(=O)c1ccc(c(c1)OC)OC)cccc2 > (5461) 8-[(3,4-dimethoxyphenyl)carbonyl]-7-hydropyrrolo[2,1-a]isoquinoline-10-carboni trile > (5461) 5 > (5461) 4 > (5461) 4 > (5461) -5.02964162826538 > (5461) 4.32675075531006 > (5461) 3 > (5461) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 3.7500 0.9600 0.0000 C 0 0 0 0 0 0 3.7500 0.0000 0.0000 C 0 0 0 0 0 0 2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 2.0800 0.0000 0.0000 C 0 0 0 0 0 0 2.0800 0.9600 0.0000 C 0 0 0 0 0 0 2.9200 1.4400 0.0000 C 0 0 0 0 0 0 1.2500 -0.4800 0.0000 O 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.0000 0.0000 N 0 0 0 0 0 0 -2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9200 0.0000 0.0000 C 0 0 0 0 0 0 -2.9200 0.9600 0.0000 C 0 0 0 0 0 0 -4.5900 0.9600 0.0000 C 0 0 0 0 0 0 -4.5900 0.0000 0.0000 C 0 0 0 0 0 0 -3.7500 -0.4800 0.0000 O 0 0 0 0 0 0 -0.4200 -1.4400 0.0000 O 0 0 0 0 0 0 4.5900 1.4400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 17 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (5462) L173002 > (5462) C13H12ClNO3 > (5462) 265.695922851563 > (5462) > (5462) 69 > (5462) F > (5462) 4 > (5462) MyriaScreenII > (5462) http://myriascreen.com/ > (5462) c1(ccc(cc1)OCC(NCc1ccco1)=O)Cl > (5462) 2-(4-chlorophenoxy)-N-(2-furylmethyl)acetamide > (5462) 4 > (5462) 4 > (5462) 4 > (5462) -3.88712215423584 > (5462) 2.81776762008667 > (5462) 3 > (5462) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 1.6300 1.1800 0.0000 N 0 0 0 0 0 0 1.6300 0.2400 0.0000 C 0 0 0 0 0 0 2.4400 -0.2300 0.0000 S 0 0 0 0 0 0 0.8100 -0.2300 0.0000 S 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.1800 0.0000 C 0 0 0 0 0 0 -0.8100 1.6500 0.0000 O 0 0 0 0 0 0 -0.8100 -0.2300 0.0000 C 0 0 0 0 0 0 -2.4400 -0.2300 0.0000 C 0 0 0 0 0 0 -2.4400 -1.1800 0.0000 C 0 0 0 0 0 0 -1.6300 -1.6500 0.0000 N 0 0 0 0 0 0 -0.8100 -1.1800 0.0000 C 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 -3.2600 -1.6500 0.0000 C 0 0 0 0 0 0 -4.0700 -1.1800 0.0000 C 0 0 0 0 0 0 -4.0700 -0.2300 0.0000 C 0 0 0 0 0 0 -3.2600 0.2400 0.0000 C 0 0 0 0 0 0 2.4400 1.6500 0.0000 C 0 0 0 0 0 0 3.2600 1.1800 0.0000 C 0 0 0 0 0 0 4.0700 1.6500 0.0000 C 0 0 0 0 0 0 3.2600 0.2300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 8 2 0 6 7 2 0 8 9 1 0 8 12 1 0 9 10 2 0 9 17 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 2 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 1 0 19 20 1 0 19 21 1 0 M END > (5463) L174068 > (5463) C15H14N2O2S2 > (5463) 318.420440673828 > (5463) > (5463) 69 > (5463) G > (5463) 4 > (5463) MyriaScreenII > (5463) http://myriascreen.com/ > (5463) N1(C(=S)SC(/C1=O)=C1\C(Nc2c1cccc2)=O)CC(C)C > (5463) 3-(2-methylpropyl)-5-(2-oxo(1H-benzo[d]azolin-3-ylidene))-2-thioxo-1,3-thiazol idin-4-one > (5463) 4 > (5463) 4 > (5463) 2 > (5463) -4.16941738128662 > (5463) 2.78390550613403 > (5463) 2 > (5463) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 1.6400 1.8900 0.0000 N 0 0 0 0 0 0 1.6400 0.9400 0.0000 C 0 0 0 0 0 0 2.1300 0.6600 0.0000 S 0 0 0 0 0 0 0.8200 0.4700 0.0000 S 0 0 0 0 0 0 0.0000 0.9400 0.0000 C 0 0 0 0 0 0 0.0000 1.8900 0.0000 C 0 0 0 0 0 0 -0.8200 2.3600 0.0000 O 0 0 0 0 0 0 -0.8200 0.4700 0.0000 C 0 0 0 0 0 0 -2.4500 0.4700 0.0000 C 0 0 0 0 0 0 -2.4500 -0.4700 0.0000 C 0 0 0 0 0 0 -1.6400 -0.9400 0.0000 N 0 0 0 0 0 0 -0.8200 -0.4700 0.0000 C 0 0 0 0 0 0 0.0000 -0.9400 0.0000 O 0 0 0 0 0 0 -1.6400 -1.8900 0.0000 C 0 0 0 0 0 0 -2.4500 -2.3600 0.0000 C 0 0 0 0 0 0 -3.2700 -0.9400 0.0000 C 0 0 0 0 0 0 -4.0900 -0.4700 0.0000 C 0 0 0 0 0 0 -4.0900 0.4700 0.0000 C 0 0 0 0 0 0 -3.2700 0.9400 0.0000 C 0 0 0 0 0 0 2.4500 2.3600 0.0000 C 0 0 0 0 0 0 2.4500 3.3100 0.0000 C 0 0 0 0 0 0 3.2700 3.7800 0.0000 C 0 0 0 0 0 0 1.6400 3.7800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 20 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 8 2 0 6 7 2 0 8 9 1 0 8 12 1 0 9 10 2 0 9 19 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 1 0 21 22 1 0 21 23 1 0 M END > (5464) L174076 > (5464) C17H18N2O2S2 > (5464) 346.474212646484 > (5464) > (5464) 69 > (5464) H > (5464) 4 > (5464) MyriaScreenII > (5464) http://myriascreen.com/ > (5464) N1(C(=S)SC(/C1=O)=C1\C(N(c2c1cccc2)CC)=O)CC(C)C > (5464) 5-(1-ethyl-2-oxobenzo[d]azolin-3-ylidene)-3-(2-methylpropyl)-2-thioxo-1,3-thia zolidin-4-one > (5464) 4 > (5464) 4 > (5464) 3 > (5464) -4.74369478225708 > (5464) 3.73543763160706 > (5464) 2 > (5464) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.7200 0.0000 N 0 0 0 0 0 0 -1.6600 1.2000 0.0000 C 0 0 0 0 0 0 -1.6600 2.1600 0.0000 C 0 0 0 0 0 0 0.0000 2.1600 0.0000 C 0 0 0 0 0 0 -0.0100 1.2000 0.0000 C 0 0 0 0 0 0 0.8300 0.7200 0.0000 O 0 0 0 0 0 0 0.8300 2.6400 0.0000 C 0 0 0 0 0 0 1.6600 2.1600 0.0000 O 0 0 0 0 0 0 0.8300 3.6000 0.0000 O 0 0 0 0 0 0 -0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6600 -0.7200 0.0000 C 0 0 0 0 0 0 -1.6600 -1.6800 0.0000 C 0 0 0 0 0 0 -0.8300 -2.1600 0.0000 C 0 0 0 0 0 0 0.0000 -1.6800 0.0000 C 0 0 0 0 0 0 0.0000 -0.7200 0.0000 C 0 0 0 0 0 0 -0.8300 -3.1200 0.0000 O 0 0 0 0 0 0 0.0000 -3.6000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 M END > (5465) L182958 > (5465) C12H13NO4 > (5465) 235.239562988281 > (5465) > (5465) 69 > (5465) A > (5465) 5 > (5465) MyriaScreenII > (5465) http://myriascreen.com/ > (5465) N1(CCC(C1=O)C(O)=O)c1ccc(cc1)OC > (5465) 1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid > (5465) 5 > (5465) 4 > (5465) 2 > (5465) -3.52840399742126 > (5465) 2.21757221221924 > (5465) 4 > (5465) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.4800 0.0000 N 0 0 0 0 0 0 -1.6600 0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 1.9200 0.0000 C 0 0 0 0 0 0 0.0000 1.9200 0.0000 C 0 0 0 0 0 0 -0.0100 0.9600 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 O 0 0 0 0 0 0 0.8300 2.4000 0.0000 C 0 0 0 0 0 0 1.6600 1.9200 0.0000 O 0 0 0 0 0 0 0.8300 3.3600 0.0000 O 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 -1.9200 0.0000 C 0 0 0 0 0 0 -0.8300 -2.4000 0.0000 C 0 0 0 0 0 0 0.0000 -1.9200 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 C 0 0 0 0 0 0 0.8300 -0.4800 0.0000 F 0 0 0 0 0 0 -0.8300 -3.3600 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 M END > (5466) L183024 > (5466) C11H9F2NO3 > (5466) 241.194213867188 > (5466) > (5466) 69 > (5466) B > (5466) 5 > (5466) MyriaScreenII > (5466) http://myriascreen.com/ > (5466) N1(CCC(C1=O)C(O)=O)c1ccc(cc1F)F > (5466) 1-(2,4-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid > (5466) 4 > (5466) 4 > (5466) 2 > (5466) -3.45299649238586 > (5466) 2.29267764091492 > (5466) 3 > (5466) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.0000 0.0000 N 0 0 0 0 0 0 -1.6700 0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 1.4500 0.0000 C 0 0 0 0 0 0 0.0000 1.4500 0.0000 C 0 0 0 0 0 0 -0.0100 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.0000 0.0000 O 0 0 0 0 0 0 0.8400 1.9300 0.0000 C 0 0 0 0 0 0 1.6700 1.4500 0.0000 O 0 0 0 0 0 0 0.8400 2.9000 0.0000 O 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6700 -1.4500 0.0000 C 0 0 0 0 0 0 -1.6700 -2.4200 0.0000 C 0 0 0 0 0 0 -0.8400 -2.9000 0.0000 C 0 0 0 0 0 0 0.0000 -2.4200 0.0000 C 0 0 0 0 0 0 0.0000 -1.4500 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 1.6700 -1.4500 0.0000 C 0 0 0 0 0 0 1.6700 -2.4200 0.0000 C 0 0 0 0 0 0 0.8400 -2.9000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (5467) L183059 > (5467) C15H13NO3 > (5467) 255.273162841797 > (5467) > (5467) 69 > (5467) C > (5467) 5 > (5467) MyriaScreenII > (5467) http://myriascreen.com/ > (5467) N1(CCC(C1=O)C(O)=O)c1cccc2c1cccc2 > (5467) 1-naphthyl-2-oxopyrrolidine-3-carboxylic acid > (5467) 4 > (5467) 4 > (5467) 2 > (5467) -4.18411684036255 > (5467) 3.73298454284668 > (5467) 3 > (5467) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 -1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 -1.7100 0.0000 N 0 0 0 0 0 0 -0.8400 -1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -1.2200 0.0000 C 0 0 0 0 0 0 0.0000 -1.7100 0.0000 C 0 0 0 0 0 0 0.0000 -2.6800 0.0000 C 0 0 0 0 0 0 0.8400 -3.1700 0.0000 N 0 0 0 0 0 0 1.6900 -1.7100 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 N 0 0 0 0 0 0 0.8400 1.7100 0.0000 C 0 0 0 0 0 0 1.6900 1.2200 0.0000 C 0 0 0 0 0 0 2.5300 1.7100 0.0000 C 0 0 0 0 0 0 2.5300 2.6800 0.0000 C 0 0 0 0 0 0 1.6900 3.1700 0.0000 C 0 0 0 0 0 0 0.8400 2.6800 0.0000 C 0 0 0 0 0 0 3.3800 1.2200 0.0000 O 0 0 0 0 0 0 4.2200 1.7100 0.0000 C 0 0 0 0 0 0 -3.3800 -1.7100 0.0000 C 0 0 0 0 0 0 -4.2200 -1.2200 0.0000 C 0 0 0 0 0 0 -4.2200 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3800 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 13 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 2 0 20 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (5468) L183156 > (5468) C20H16N4O > (5468) 328.373413085938 > (5468) > (5468) 69 > (5468) D > (5468) 5 > (5468) MyriaScreenII > (5468) http://myriascreen.com/ > (5468) c12c(nc3n2c(cc(c3C#N)C)Nc2cc(ccc2)OC)cccc1 > (5468) 4-[(3-methoxyphenyl)amino]-2-methyl-5-hydropyridino[1,2-a]benzimidazolecarboni trile > (5468) 5 > (5468) 4 > (5468) 1 > (5468) -4.79450750350952 > (5468) 4.05374479293823 > (5468) 1 > (5468) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 -1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 -1.7100 0.0000 N 0 0 0 0 0 0 -0.8400 -1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -1.2200 0.0000 C 0 0 0 0 0 0 0.0000 -1.7100 0.0000 C 0 0 0 0 0 0 0.0000 -2.6800 0.0000 C 0 0 0 0 0 0 0.8400 -3.1700 0.0000 N 0 0 0 0 0 0 1.6900 -1.7100 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 N 0 0 0 0 0 0 0.8400 1.7100 0.0000 C 0 0 0 0 0 0 1.6900 1.2200 0.0000 C 0 0 0 0 0 0 2.5300 1.7100 0.0000 C 0 0 0 0 0 0 2.5300 2.6800 0.0000 C 0 0 0 0 0 0 1.6900 3.1700 0.0000 C 0 0 0 0 0 0 0.8400 2.6800 0.0000 C 0 0 0 0 0 0 3.3800 3.1700 0.0000 C 0 0 0 0 0 0 4.2200 2.6800 0.0000 C 0 0 0 0 0 0 -3.3800 -1.7100 0.0000 C 0 0 0 0 0 0 -4.2200 -1.2200 0.0000 C 0 0 0 0 0 0 -4.2200 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3800 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 13 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (5469) L183164 > (5469) C21H18N4 > (5469) 326.40087890625 > (5469) > (5469) 69 > (5469) E > (5469) 5 > (5469) MyriaScreenII > (5469) http://myriascreen.com/ > (5469) c12c(nc3n2c(cc(c3C#N)C)Nc2ccc(cc2)CC)cccc1 > (5469) 4-[(4-ethylphenyl)amino]-2-methyl-5-hydropyridino[1,2-a]benzimidazolecarbonitr ile > (5469) 4 > (5469) 4 > (5469) 0 > (5469) -5.17535400390625 > (5469) 5.16869163513184 > (5469) 0 > (5469) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -2.0800 -1.4400 0.0000 C 0 0 0 0 0 0 -2.0800 -2.4000 0.0000 C 0 0 0 0 0 0 -1.2500 -2.8800 0.0000 N 0 0 0 0 0 0 -0.4200 -2.4000 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4400 0.0000 N 0 0 0 0 0 0 0.4200 -0.9600 0.0000 C 0 0 0 0 0 0 1.2500 -1.4400 0.0000 C 0 0 0 0 0 0 1.2500 -2.4000 0.0000 C 0 0 0 0 0 0 0.4200 -2.8800 0.0000 C 0 0 0 0 0 0 0.4200 -3.8400 0.0000 C 0 0 0 0 0 0 1.2500 -4.3200 0.0000 N 0 0 0 0 0 0 2.0800 -2.8800 0.0000 C 0 0 0 0 0 0 2.9100 -2.4000 0.0000 C 0 0 0 0 0 0 3.7400 -2.8800 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 N 0 0 0 0 0 0 1.2500 0.4800 0.0000 C 0 0 0 0 0 0 1.2500 1.4400 0.0000 C 0 0 0 0 0 0 0.4200 1.9200 0.0000 N 0 0 0 0 0 0 -0.4200 1.4400 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 2.8800 0.0000 C 0 0 0 0 0 0 -0.4200 3.3600 0.0000 O 0 0 0 0 0 0 1.2500 3.3600 0.0000 C 0 0 0 0 0 0 2.0800 2.8800 0.0000 O 0 0 0 0 0 0 2.9100 3.3600 0.0000 C 0 0 0 0 0 0 2.9100 4.3200 0.0000 C 0 0 0 0 0 0 1.2500 4.3200 0.0000 C 0 0 0 0 0 0 -2.9100 -2.8800 0.0000 C 0 0 0 0 0 0 -3.7400 -2.4000 0.0000 C 0 0 0 0 0 0 -3.7400 -1.4400 0.0000 C 0 0 0 0 0 0 -2.9100 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 31 1 0 2 3 1 0 2 28 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 15 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 12 13 1 0 13 14 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 22 2 0 21 23 1 0 23 24 1 0 23 27 2 0 24 25 1 0 25 26 2 0 26 27 1 0 28 29 2 0 29 30 1 0 30 31 2 0 M END > (5470) L183385 > (5470) C24H23N5O2 > (5470) 413.479125976563 > (5470) > (5470) 69 > (5470) F > (5470) 5 > (5470) MyriaScreenII > (5470) http://myriascreen.com/ > (5470) c12c(nc3n2c(cc(c3C#N)CCC)N2CCN(CC2)C(=O)c2occc2)cccc1 > (5470) 4-[4-(2-furylcarbonyl)piperazinyl]-2-propyl-5-hydropyridino[1,2-a]benzimidazol ecarbonitrile > (5470) 7 > (5470) 4 > (5470) 3 > (5470) -5.57588672637939 > (5470) 5.02831888198853 > (5470) 2 > (5470) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 31 0 0 0 0 0 0 0 0999 V2000 -2.0700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0700 -1.1900 0.0000 C 0 0 0 0 0 0 -1.2400 -1.6700 0.0000 N 0 0 0 0 0 0 -0.4100 -1.1900 0.0000 C 0 0 0 0 0 0 -0.4100 -0.2400 0.0000 N 0 0 0 0 0 0 0.4100 0.2400 0.0000 C 0 0 0 0 0 0 1.2400 -0.2400 0.0000 C 0 0 0 0 0 0 1.2400 -1.1900 0.0000 C 0 0 0 0 0 0 0.4100 -1.6700 0.0000 C 0 0 0 0 0 0 0.4100 -2.6300 0.0000 C 0 0 0 0 0 0 1.2400 -3.1000 0.0000 N 0 0 0 0 0 0 2.0700 -1.6700 0.0000 C 0 0 0 0 0 0 2.8900 -1.1900 0.0000 C 0 0 0 0 0 0 3.7200 -1.6700 0.0000 C 0 0 0 0 0 0 0.4100 1.1900 0.0000 N 0 0 0 0 0 0 1.2400 1.6700 0.0000 C 0 0 0 0 0 0 1.2400 2.6300 0.0000 C 0 0 0 0 0 0 -0.4100 2.6300 0.0000 N 0 0 0 0 0 0 -0.4100 1.6700 0.0000 C 0 0 0 0 0 0 2.0700 3.1000 0.0000 C 0 0 0 0 0 0 2.8900 2.6300 0.0000 C 0 0 0 0 0 0 2.8900 1.6700 0.0000 C 0 0 0 0 0 0 2.0700 1.1900 0.0000 C 0 0 0 0 0 0 -2.8900 -1.6700 0.0000 C 0 0 0 0 0 0 -3.7200 -1.1900 0.0000 C 0 0 0 0 0 0 -3.7200 -0.2400 0.0000 C 0 0 0 0 0 0 -2.8900 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 15 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 12 13 1 0 13 14 1 0 15 16 1 0 15 19 1 0 16 17 2 0 16 23 1 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 2 0 21 22 1 0 22 23 2 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (5471) L183423 > (5471) C22H17N5 > (5471) 351.410675048828 > (5471) > (5471) 69 > (5471) G > (5471) 5 > (5471) MyriaScreenII > (5471) http://myriascreen.com/ > (5471) c12c(nc3n2c(cc(c3C#N)CCC)n2c3c(cccc3)nc2)cccc1 > (5471) 4-benzimidazolyl-2-propyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile > (5471) 5 > (5471) 4 > (5471) 2 > (5471) -5.52932691574097 > (5471) 5.55300092697144 > (5471) 0 > (5471) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1100 0.0000 0.0000 C 0 0 0 0 0 0 -2.1100 -0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 -1.4600 0.0000 N 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 N 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 0 0 0 0 1.2600 0.0000 0.0000 C 0 0 0 0 0 0 1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -1.4600 0.0000 C 0 0 0 0 0 0 0.4200 -2.4300 0.0000 C 0 0 0 0 0 0 1.2600 -2.9200 0.0000 N 0 0 0 0 0 0 2.1100 -1.4600 0.0000 C 0 0 0 0 0 0 2.9500 -0.9700 0.0000 C 0 0 0 0 0 0 3.7900 -1.4600 0.0000 C 0 0 0 0 0 0 0.4200 1.4600 0.0000 N 0 0 0 0 0 0 1.2600 1.9500 0.0000 C 0 0 0 0 0 0 2.1100 1.4600 0.0000 C 0 0 0 0 0 0 2.9500 1.9500 0.0000 C 0 0 0 0 0 0 3.7900 1.4600 0.0000 C 0 0 0 0 0 0 2.9500 2.9200 0.0000 C 0 0 0 0 0 0 -2.9500 -1.4600 0.0000 C 0 0 0 0 0 0 -3.7900 -0.9700 0.0000 C 0 0 0 0 0 0 -3.7900 0.0000 0.0000 C 0 0 0 0 0 0 -2.9500 0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 15 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (5472) L183601 > (5472) C20H24N4 > (5472) 320.437530517578 > (5472) > (5472) 69 > (5472) H > (5472) 5 > (5472) MyriaScreenII > (5472) http://myriascreen.com/ > (5472) c12c(nc3n2c(cc(c3C#N)CCC)NCCC(C)C)cccc1 > (5472) 4-[(3-methylbutyl)amino]-2-propyl-5-hydropyridino[1,2-a]benzimidazolecarbonitr ile > (5472) 4 > (5472) 3 > (5472) 5 > (5472) -5.57099103927612 > (5472) 6.57078170776367 > (5472) 0 > (5472) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 29 0 0 0 0 0 0 0 0999 V2000 -1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 -1.7100 0.0000 N 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 -1.7100 0.0000 C 0 0 0 0 0 0 0.8400 -2.6800 0.0000 C 0 0 0 0 0 0 0.0000 -3.1700 0.0000 N 0 0 0 0 0 0 2.5300 -1.7100 0.0000 C 0 0 0 0 0 0 3.3800 -1.2200 0.0000 C 0 0 0 0 0 0 3.3800 -0.2400 0.0000 C 0 0 0 0 0 0 2.5300 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 N 0 0 0 0 0 0 1.6900 1.7100 0.0000 C 0 0 0 0 0 0 1.6900 2.6800 0.0000 C 0 0 0 0 0 0 0.8400 3.1700 0.0000 C 0 0 0 0 0 0 0.0000 2.6800 0.0000 C 0 0 0 0 0 0 0.0000 1.7100 0.0000 C 0 0 0 0 0 0 -2.5300 -1.7100 0.0000 C 0 0 0 0 0 0 -3.3800 -1.2200 0.0000 C 0 0 0 0 0 0 -3.3800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 16 1 0 7 8 1 0 7 15 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (5473) L183709 > (5473) C21H22N4 > (5473) 330.432647705078 > (5473) > (5473) 69 > (5473) A > (5473) 6 > (5473) MyriaScreenII > (5473) http://myriascreen.com/ > (5473) c12c(nc3n2c(c2c(c3C#N)CCCC2)N2CCCCC2)cccc1 > (5473) 11-piperidyl-7,8,9,10,12-pentahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonit rile > (5473) 4 > (5473) 3 > (5473) 0 > (5473) -5.69432163238525 > (5473) 6.61127281188965 > (5473) 0 > (5473) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.1100 0.4900 0.0000 C 0 0 0 0 0 0 -2.1100 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 N 0 0 0 0 0 0 0.4200 0.9700 0.0000 C 0 0 0 0 0 0 1.2600 0.4900 0.0000 C 0 0 0 0 0 0 1.2600 -0.4900 0.0000 C 0 0 0 0 0 0 0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -1.9500 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4300 0.0000 N 0 0 0 0 0 0 2.1100 -0.9700 0.0000 C 0 0 0 0 0 0 2.9500 -0.4900 0.0000 C 0 0 0 0 0 0 2.9500 0.4900 0.0000 C 0 0 0 0 0 0 2.1100 0.9700 0.0000 C 0 0 0 0 0 0 0.4200 1.9500 0.0000 N 0 0 0 0 0 0 1.2600 2.4300 0.0000 C 0 0 0 0 0 0 2.1100 1.9500 0.0000 C 0 0 0 0 0 0 2.9500 2.4300 0.0000 O 0 0 0 0 0 0 3.7900 1.9500 0.0000 C 0 0 0 0 0 0 -2.9500 -0.9700 0.0000 C 0 0 0 0 0 0 -3.7900 -0.4900 0.0000 C 0 0 0 0 0 0 -3.7900 0.4900 0.0000 C 0 0 0 0 0 0 -2.9500 0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 16 1 0 7 8 1 0 7 15 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (5474) L183784 > (5474) C19H20N4O > (5474) 320.394165039063 > (5474) > (5474) 69 > (5474) B > (5474) 6 > (5474) MyriaScreenII > (5474) http://myriascreen.com/ > (5474) c12c(nc3n2c(c2c(c3C#N)CCCC2)NCCOC)cccc1 > (5474) 11-[(2-methoxyethyl)amino]-7,8,9,10,12-pentahydrobenzimidazolo[1,2-b]isoquinol ine-6-carbonitrile > (5474) 5 > (5474) 4 > (5474) 3 > (5474) -4.91172027587891 > (5474) 4.58583974838257 > (5474) 1 > (5474) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 28 0 0 0 0 0 0 0 0999 V2000 -1.6500 0.0000 0.0000 C 0 0 0 0 0 0 -1.6500 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 -1.4300 0.0000 N 0 0 0 0 0 0 0.0000 -0.9500 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.8200 0.4700 0.0000 C 0 0 0 0 0 0 1.6500 0.0000 0.0000 C 0 0 0 0 0 0 1.6500 -0.9500 0.0000 C 0 0 0 0 0 0 0.8200 -1.4300 0.0000 C 0 0 0 0 0 0 0.8200 -2.3800 0.0000 C 0 0 0 0 0 0 1.6500 -2.8500 0.0000 N 0 0 0 0 0 0 2.4700 -1.4300 0.0000 C 0 0 0 0 0 0 3.2900 -0.9500 0.0000 C 0 0 0 0 0 0 3.2900 0.0000 0.0000 C 0 0 0 0 0 0 2.4700 0.4700 0.0000 C 0 0 0 0 0 0 0.8200 1.4300 0.0000 N 0 0 0 0 0 0 1.6500 1.9000 0.0000 C 0 0 0 0 0 0 1.6500 2.8500 0.0000 C 0 0 0 0 0 0 0.0000 2.8500 0.0000 N 0 0 0 0 0 0 0.0000 1.9000 0.0000 C 0 0 0 0 0 0 -2.4700 -1.4300 0.0000 C 0 0 0 0 0 0 -3.2900 -0.9500 0.0000 C 0 0 0 0 0 0 -3.2900 0.0000 0.0000 C 0 0 0 0 0 0 -2.4700 0.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 16 1 0 7 8 1 0 7 15 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 20 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (5475) L183822 > (5475) C19H15N5 > (5475) 313.361785888672 > (5475) > (5475) 69 > (5475) C > (5475) 6 > (5475) MyriaScreenII > (5475) http://myriascreen.com/ > (5475) c12c(nc3n2c(c2c(c3C#N)CCCC2)n2ccnc2)cccc1 > (5475) 11-imidazolyl-7,8,9,10,12-pentahydrobenzimidazolo[1,2-b]isoquinoline-6-carboni trile > (5475) 5 > (5475) 4 > (5475) 0 > (5475) -4.85449695587158 > (5475) 4.19622325897217 > (5475) 0 > (5475) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 33 0 0 0 0 0 0 0 0999 V2000 -1.6600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6600 -1.2000 0.0000 C 0 0 0 0 0 0 -0.8300 -1.6800 0.0000 N 0 0 0 0 0 0 0.0000 -1.2000 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.8300 0.2400 0.0000 C 0 0 0 0 0 0 1.6600 -0.2400 0.0000 C 0 0 0 0 0 0 1.6600 -1.2000 0.0000 C 0 0 0 0 0 0 0.8300 -1.6800 0.0000 C 0 0 0 0 0 0 0.8300 -2.6300 0.0000 C 0 0 0 0 0 0 0.0000 -3.1100 0.0000 N 0 0 0 0 0 0 2.4900 -1.6800 0.0000 C 0 0 0 0 0 0 3.3200 -1.2000 0.0000 C 0 0 0 0 0 0 3.3200 -0.2400 0.0000 C 0 0 0 0 0 0 2.4900 0.2400 0.0000 C 0 0 0 0 0 0 0.8300 1.2000 0.0000 N 0 0 0 0 0 0 1.6600 1.6800 0.0000 C 0 0 0 0 0 0 1.6600 2.6300 0.0000 C 0 0 0 0 0 0 0.0000 2.6300 0.0000 N 0 0 0 0 0 0 0.0000 1.6800 0.0000 C 0 0 0 0 0 0 2.4900 3.1100 0.0000 C 0 0 0 0 0 0 3.3200 2.6300 0.0000 C 0 0 0 0 0 0 3.3200 1.6800 0.0000 C 0 0 0 0 0 0 2.4900 1.2000 0.0000 C 0 0 0 0 0 0 -2.4900 -1.6800 0.0000 C 0 0 0 0 0 0 -3.3200 -1.2000 0.0000 C 0 0 0 0 0 0 -3.3200 -0.2400 0.0000 C 0 0 0 0 0 0 -2.4900 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 16 1 0 7 8 1 0 7 15 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 20 1 0 17 18 2 0 17 24 1 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 2 0 22 23 1 0 23 24 2 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (5476) L183849 > (5476) C23H17N5 > (5476) 363.421691894531 > (5476) > (5476) 69 > (5476) D > (5476) 6 > (5476) MyriaScreenII > (5476) http://myriascreen.com/ > (5476) c12c(nc3n2c(c2c(c3C#N)CCCC2)n2c3c(nc2)cccc3)cccc1 > (5476) 11-benzimidazolyl-7,8,9,10,12-pentahydrobenzimidazolo[1,2-b]isoquinoline-6-car bonitrile > (5476) 5 > (5476) 4 > (5476) 0 > (5476) -5.68393135070801 > (5476) 5.91512012481689 > (5476) 0 > (5476) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 30 0 0 0 0 0 0 0 0999 V2000 -1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 -0.8500 -1.7100 0.0000 N 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.8500 0.2400 0.0000 C 0 0 0 0 0 0 1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 0.8500 -1.7100 0.0000 C 0 0 0 0 0 0 0.8500 -2.6800 0.0000 C 0 0 0 0 0 0 0.0000 -3.1700 0.0000 N 0 0 0 0 0 0 2.5400 -1.7100 0.0000 C 0 0 0 0 0 0 3.3800 -1.2200 0.0000 C 0 0 0 0 0 0 3.3800 -0.2400 0.0000 C 0 0 0 0 0 0 2.5400 0.2400 0.0000 C 0 0 0 0 0 0 0.8500 1.2200 0.0000 N 0 0 0 0 0 0 1.6900 1.7100 0.0000 C 0 0 0 0 0 0 2.5400 1.2200 0.0000 C 0 0 0 0 0 0 3.3800 1.7100 0.0000 C 0 0 0 0 0 0 3.3800 2.6800 0.0000 C 0 0 0 0 0 0 2.5400 3.1700 0.0000 C 0 0 0 0 0 0 1.6900 2.6800 0.0000 C 0 0 0 0 0 0 -2.5400 -1.7100 0.0000 C 0 0 0 0 0 0 -3.3800 -1.2200 0.0000 C 0 0 0 0 0 0 -3.3800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5400 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 16 1 0 7 8 1 0 7 15 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (5477) L183881 > (5477) C22H24N4 > (5477) 344.459533691406 > (5477) > (5477) 69 > (5477) E > (5477) 6 > (5477) MyriaScreenII > (5477) http://myriascreen.com/ > (5477) c12c(nc3n2c(c2c(c3C#N)CCCC2)NC2CCCCC2)cccc1 > (5477) 11-(cyclohexylamino)-7,8,9,10,12-pentahydrobenzimidazolo[1,2-b]isoquinoline-6- carbonitrile > (5477) 4 > (5477) 3 > (5477) 1 > (5477) -5.51849365234375 > (5477) 6.04521226882935 > (5477) 0 > (5477) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.8900 0.0000 0.0000 C 0 0 0 0 0 0 -2.8900 -0.9500 0.0000 C 0 0 0 0 0 0 -2.0600 -1.4300 0.0000 N 0 0 0 0 0 0 -1.2400 -0.9500 0.0000 C 0 0 0 0 0 0 -1.2400 0.0000 0.0000 N 0 0 0 0 0 0 -0.4100 0.4800 0.0000 C 0 0 0 0 0 0 0.4100 0.0000 0.0000 C 0 0 0 0 0 0 0.4100 -0.9500 0.0000 C 0 0 0 0 0 0 -0.4100 -1.4300 0.0000 C 0 0 0 0 0 0 -0.4100 -2.3800 0.0000 C 0 0 0 0 0 0 -1.2400 -2.8600 0.0000 N 0 0 0 0 0 0 1.2400 -1.4300 0.0000 C 0 0 0 0 0 0 1.2400 0.4800 0.0000 C 0 0 0 0 0 0 2.0600 0.0000 0.0000 C 0 0 0 0 0 0 2.8900 0.4800 0.0000 C 0 0 0 0 0 0 3.7200 0.0000 0.0000 C 0 0 0 0 0 0 4.5400 0.4800 0.0000 C 0 0 0 0 0 0 -0.4100 1.4300 0.0000 N 0 0 0 0 0 0 0.4100 1.9100 0.0000 C 0 0 0 0 0 0 0.4100 2.8600 0.0000 N 0 0 0 0 0 0 -1.2400 2.8600 0.0000 C 0 0 0 0 0 0 -1.2400 1.9100 0.0000 C 0 0 0 0 0 0 1.2400 1.4300 0.0000 C 0 0 0 0 0 0 -3.7200 -1.4300 0.0000 C 0 0 0 0 0 0 -4.5400 -0.9500 0.0000 C 0 0 0 0 0 0 -4.5400 0.0000 0.0000 C 0 0 0 0 0 0 -3.7200 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 18 1 0 7 8 1 0 7 13 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 18 22 1 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 2 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (5478) L184209 > (5478) C22H23N5 > (5478) 357.458312988281 > (5478) > (5478) 69 > (5478) F > (5478) 6 > (5478) MyriaScreenII > (5478) http://myriascreen.com/ > (5478) c12c(nc3n2c(c(c(c3C#N)C)CCCCC)n2c(ncc2)C)cccc1 > (5478) 2-methyl-4-(2-methylimidazolyl)-3-pentyl-5-hydropyridino[1,2-a]benzimidazoleca rbonitrile > (5478) 5 > (5478) 4 > (5478) 4 > (5478) -5.65466547012329 > (5478) 5.93286323547363 > (5478) 0 > (5478) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 -1.7000 0.0000 N 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 0.8400 -2.6800 0.0000 C 0 0 0 0 0 0 0.3400 -2.9700 0.0000 N 0 0 0 0 0 0 2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 3.3700 -1.2200 0.0000 C 0 0 0 0 0 0 2.5300 -2.6800 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 N 0 0 0 0 0 0 1.6900 1.7000 0.0000 C 0 0 0 0 0 0 1.6900 2.6800 0.0000 C 0 0 0 0 0 0 0.8400 3.1600 0.0000 O 0 0 0 0 0 0 0.0000 2.6800 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 -3.3700 -1.2200 0.0000 C 0 0 0 0 0 0 -3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 15 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 12 13 1 0 12 14 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (5479) L184322 > (5479) C19H20N4O > (5479) 320.394165039063 > (5479) > (5479) 69 > (5479) G > (5479) 6 > (5479) MyriaScreenII > (5479) http://myriascreen.com/ > (5479) c12c(nc3n2c(cc(c3C#N)C(C)C)N2CCOCC2)cccc1 > (5479) 2-(methylethyl)-4-morpholin-4-yl-5-hydropyridino[1,2-a]benzimidazolecarbonitri le > (5479) 5 > (5479) 4 > (5479) 1 > (5479) -5.00318098068237 > (5479) 4.55508327484131 > (5479) 1 > (5479) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 -1.7000 0.0000 N 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 0.8400 -2.6800 0.0000 C 0 0 0 0 0 0 0.3400 -2.9700 0.0000 N 0 0 0 0 0 0 2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 3.3700 -1.2200 0.0000 C 0 0 0 0 0 0 2.5300 -2.6800 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 N 0 0 0 0 0 0 1.6900 1.7000 0.0000 C 0 0 0 0 0 0 1.6900 2.6800 0.0000 C 0 0 0 0 0 0 0.8400 3.1600 0.0000 C 0 0 0 0 0 0 0.0000 2.6800 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 -3.3700 -1.2200 0.0000 C 0 0 0 0 0 0 -3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 15 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 12 13 1 0 12 14 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (5480) L184330 > (5480) C20H22N4 > (5480) 318.421630859375 > (5480) > (5480) 69 > (5480) H > (5480) 6 > (5480) MyriaScreenII > (5480) http://myriascreen.com/ > (5480) c12c(nc3n2c(cc(c3C#N)C(C)C)N2CCCCC2)cccc1 > (5480) 2-(methylethyl)-4-piperidyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile > (5480) 4 > (5480) 3 > (5480) 1 > (5480) -5.54351711273193 > (5480) 6.26312971115112 > (5480) 0 > (5480) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 1.0300 -0.5500 0.0000 C 0 0 0 0 0 0 1.9900 -0.3400 0.0000 S 0 0 0 0 0 0 2.0500 0.6600 0.0000 C 0 0 0 0 0 0 2.8400 1.2600 0.0000 C 0 0 0 0 0 0 2.6800 2.2600 0.0000 C 0 0 0 0 0 0 1.7500 2.6200 0.0000 C 0 0 0 0 0 0 0.9700 2.0000 0.0000 C 0 0 0 0 0 0 1.1200 1.0000 0.0000 C 0 0 0 0 0 0 0.4900 0.2500 0.0000 N 0 0 0 0 0 0 0.6500 -1.5200 0.0000 N 0 0 0 0 0 0 -0.3400 -1.6800 0.0000 C 0 0 0 0 0 0 -0.9600 -0.8900 0.0000 C 0 0 0 0 0 0 -1.9300 -1.0500 0.0000 C 0 0 0 0 0 0 -2.5800 -0.2600 0.0000 C 0 0 0 0 0 0 -2.1900 0.6600 0.0000 C 0 0 0 0 0 0 -1.2200 0.8000 0.0000 C 0 0 0 0 0 0 -0.5800 0.0400 0.0000 C 0 0 0 0 0 0 -2.8400 1.4600 0.0000 Br 0 0 0 0 0 0 -0.7100 -2.6200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 11 19 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (5481) ST011834 > (5481) C14H9BrN2OS > (5481) 333.208343505859 > (5481) > (5481) 69 > (5481) A > (5481) 7 > (5481) MyriaScreenII > (5481) http://myriascreen.com/ > (5481) c1(nc2ccccc2s1)NC(c1ccc(cc1)Br)=O > (5481) N-benzothiazol-2-yl(4-bromophenyl)carboxamide > (5481) 3 > (5481) 4 > (5481) 0 > (5481) -4.48586654663086 > (5481) 4.14540386199951 > (5481) 1 > (5481) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.7200 -1.6100 0.0000 C 0 0 0 0 0 0 -2.6100 -2.0400 0.0000 C 0 0 0 0 0 0 -2.6700 -3.0200 0.0000 C 0 0 0 0 0 0 -3.5800 -3.4500 0.0000 C 0 0 0 0 0 0 -4.4200 -2.8700 0.0000 C 0 0 0 0 0 0 -4.3200 -1.8700 0.0000 C 0 0 0 0 0 0 -3.4400 -1.4600 0.0000 C 0 0 0 0 0 0 -5.3300 -3.2700 0.0000 Br 0 0 0 0 0 0 -1.6800 -0.6200 0.0000 O 0 0 0 0 0 0 -0.8800 -2.1600 0.0000 N 0 0 0 0 0 0 0.0300 -1.7000 0.0000 C 0 0 0 0 0 0 0.0900 -0.7200 0.0000 C 0 0 0 0 0 0 0.9700 -0.2500 0.0000 C 0 0 0 0 0 0 1.8200 -0.8100 0.0000 C 0 0 0 0 0 0 1.7600 -1.7900 0.0000 C 0 0 0 0 0 0 2.6100 -2.3600 0.0000 C 0 0 0 0 0 0 0.8700 -2.2300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 M END > (5482) ST011835 > (5482) C13H11BrN2O > (5482) 291.147216796875 > (5482) > (5482) 69 > (5482) B > (5482) 7 > (5482) MyriaScreenII > (5482) http://myriascreen.com/ > (5482) C(Nc1nc(C)ccc1)(c1ccc(Br)cc1)=O > (5482) (4-bromophenyl)-N-(6-methyl(2-pyridyl))carboxamide > (5482) 3 > (5482) 4 > (5482) 0 > (5482) -4.08783864974976 > (5482) 3.47541952133179 > (5482) 1 > (5482) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -1.7300 -0.9800 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.0200 -1.0100 0.0000 C 0 0 0 0 0 0 0.8700 -0.5200 0.0000 C 0 0 0 0 0 0 0.8900 0.4700 0.0000 C 0 0 0 0 0 0 1.7600 0.9800 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 O 0 0 0 0 0 0 1.7600 1.9800 0.0000 N 0 0 0 0 0 0 2.6000 2.4900 0.0000 C 0 0 0 0 0 0 2.6000 3.4800 0.0000 C 0 0 0 0 0 0 3.4700 3.9700 0.0000 C 0 0 0 0 0 0 4.3400 3.4800 0.0000 C 0 0 0 0 0 0 4.3400 2.4600 0.0000 C 0 0 0 0 0 0 3.4700 1.9800 0.0000 C 0 0 0 0 0 0 5.2100 1.9200 0.0000 Cl 0 0 0 0 0 0 5.2100 4.0200 0.0000 F 0 0 0 0 0 0 0.0500 0.9800 0.0000 C 0 0 0 0 0 0 -0.8400 0.5000 0.0000 C 0 0 0 0 0 0 -2.5700 -0.4700 0.0000 O 0 0 0 0 0 0 -1.7300 -1.9800 0.0000 N 0 0 0 0 0 0 -2.6000 -2.4900 0.0000 C 0 0 0 0 0 0 -2.5700 -3.4800 0.0000 C 0 0 0 0 0 0 -3.4700 -3.9900 0.0000 C 0 0 0 0 0 0 -4.3300 -3.5100 0.0000 C 0 0 0 0 0 0 -4.3300 -2.5100 0.0000 C 0 0 0 0 0 0 -3.4700 -2.0000 0.0000 C 0 0 0 0 0 0 -5.2100 -2.0000 0.0000 Cl 0 0 0 0 0 0 -5.2100 -4.0200 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 19 2 0 1 20 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 17 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 13 15 1 0 17 18 2 0 20 21 1 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 24 28 1 0 25 26 1 0 25 27 1 0 M END > (5483) ST011879 > (5483) C20H12Cl2F2N2O2 > (5483) 421.229766845703 > (5483) > (5483) 69 > (5483) C > (5483) 7 > (5483) MyriaScreenII > (5483) http://myriascreen.com/ > (5483) C(Nc1cc(Cl)c(cc1)F)(c1ccc(C(Nc2cc(Cl)c(cc2)F)=O)cc1)=O > (5483) N-(3-chloro-4-fluorophenyl){4-[N-(3-chloro-4-fluorophenyl)carbamoyl]phenyl}car boxamide > (5483) 4 > (5483) 4 > (5483) 0 > (5483) -5.13131904602051 > (5483) 5.39216232299805 > (5483) 2 > (5483) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 1.1900 0.6100 0.0000 C 0 0 0 0 0 0 0.2500 0.3300 0.0000 C 0 0 0 0 0 0 -0.0100 -0.6200 0.0000 C 0 0 0 0 0 0 -0.9600 -0.9100 0.0000 C 0 0 0 0 0 0 -1.6800 -0.1900 0.0000 C 0 0 0 0 0 0 -2.6900 -0.4200 0.0000 C 0 0 0 0 0 0 -3.3500 0.3300 0.0000 O 0 0 0 0 0 0 -3.0100 -1.3700 0.0000 N 0 0 0 0 0 0 -2.3400 -2.1200 0.0000 C 0 0 0 0 0 0 -1.6800 -2.8600 0.0000 C 0 0 0 0 0 0 -3.0900 -2.7800 0.0000 C 0 0 0 0 0 0 -1.5900 -1.4500 0.0000 C 0 0 0 0 0 0 -1.4200 0.7600 0.0000 C 0 0 0 0 0 0 -0.4400 1.0200 0.0000 C 0 0 0 0 0 0 1.4200 1.5600 0.0000 O 0 0 0 0 0 0 1.9300 -0.0700 0.0000 N 0 0 0 0 0 0 2.8900 0.2000 0.0000 C 0 0 0 0 0 0 3.8600 0.5000 0.0000 C 0 0 0 0 0 0 2.6100 1.1900 0.0000 C 0 0 0 0 0 0 3.1800 -0.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 16 1 0 2 3 1 0 2 14 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 13 2 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 13 14 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 M END > (5484) ST011881 > (5484) C16H24N2O2 > (5484) 276.378845214844 > (5484) > (5484) 69 > (5484) D > (5484) 7 > (5484) MyriaScreenII > (5484) http://myriascreen.com/ > (5484) C(NC(C)(C)C)(c1ccc(C(NC(C)(C)C)=O)cc1)=O > (5484) N-(tert-butyl){4-[N-(tert-butyl)carbamoyl]phenyl}carboxamide > (5484) 4 > (5484) 4 > (5484) 0 > (5484) -4.40323257446289 > (5484) 4.03926563262939 > (5484) 2 > (5484) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 1.1200 0.7700 0.0000 C 0 0 0 0 0 0 0.1100 0.5100 0.0000 C 0 0 0 0 0 0 -0.1500 -0.4700 0.0000 C 0 0 0 0 0 0 -1.0900 -0.7300 0.0000 C 0 0 0 0 0 0 -1.8100 -0.0100 0.0000 C 0 0 0 0 0 0 -2.8200 -0.2500 0.0000 C 0 0 0 0 0 0 -3.5000 0.4700 0.0000 O 0 0 0 0 0 0 -3.1200 -1.2200 0.0000 N 0 0 0 0 0 0 -2.4300 -1.9400 0.0000 C 0 0 0 0 0 0 -2.7200 -2.8900 0.0000 C 0 0 0 0 0 0 -3.6700 -3.1500 0.0000 C 0 0 0 0 0 0 -2.0100 -3.6000 0.0000 C 0 0 0 0 0 0 -1.5500 0.9300 0.0000 C 0 0 0 0 0 0 -0.5700 1.1900 0.0000 C 0 0 0 0 0 0 1.8100 0.0500 0.0000 O 0 0 0 0 0 0 1.4100 1.7100 0.0000 N 0 0 0 0 0 0 2.3900 1.9400 0.0000 C 0 0 0 0 0 0 2.6900 2.8800 0.0000 C 0 0 0 0 0 0 2.0000 3.6000 0.0000 C 0 0 0 0 0 0 3.6700 3.1100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 16 1 0 2 3 1 0 2 14 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 13 2 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 13 14 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 M END > (5485) ST011889 > (5485) C16H24N2O2 > (5485) 276.378845214844 > (5485) > (5485) 69 > (5485) E > (5485) 7 > (5485) MyriaScreenII > (5485) http://myriascreen.com/ > (5485) C(NCC(C)C)(c1ccc(C(NCC(C)C)=O)cc1)=O > (5485) N-(2-methylpropyl){4-[N-(2-methylpropyl)carbamoyl]phenyl}carboxamide > (5485) 4 > (5485) 4 > (5485) 4 > (5485) -4.27732229232788 > (5485) 3.56235527992249 > (5485) 2 > (5485) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.6700 3.8200 0.0000 C 0 0 0 0 0 0 -2.4400 3.2100 0.0000 C 0 0 0 0 0 0 -3.3500 3.5700 0.0000 O 0 0 0 0 0 0 -2.2700 2.2300 0.0000 N 0 0 0 0 0 0 -1.3500 1.8900 0.0000 C 0 0 0 0 0 0 -1.1800 0.8900 0.0000 C 0 0 0 0 0 0 -0.2600 0.5500 0.0000 C 0 0 0 0 0 0 0.5300 1.1800 0.0000 C 0 0 0 0 0 0 0.3700 2.1700 0.0000 C 0 0 0 0 0 0 -0.5500 2.5100 0.0000 C 0 0 0 0 0 0 1.4600 0.8100 0.0000 O 0 0 0 0 0 0 1.6300 -0.1900 0.0000 C 0 0 0 0 0 0 2.5700 -0.5600 0.0000 C 0 0 0 0 0 0 2.7200 -1.5600 0.0000 C 0 0 0 0 0 0 1.9400 -2.2000 0.0000 C 0 0 0 0 0 0 1.0000 -1.8400 0.0000 C 0 0 0 0 0 0 0.8500 -0.8400 0.0000 C 0 0 0 0 0 0 2.0900 -3.1900 0.0000 N 0 0 0 0 0 0 3.0200 -3.5200 0.0000 O 0 0 0 0 0 0 1.3300 -3.8200 0.0000 O 0 0 0 0 0 0 3.3500 0.0600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 13 21 1 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 18 19 2 0 18 20 1 0 M CHG 2 18 1 20 -1 M END > (5486) ST011965 > (5486) C14H11ClN2O4 > (5486) 306.705108642578 > (5486) > (5486) 69 > (5486) F > (5486) 7 > (5486) MyriaScreenII > (5486) http://myriascreen.com/ > (5486) CC(Nc1ccc(Oc2ccc([N+]([O-])=O)cc2Cl)cc1)=O > (5486) N-[4-(2-chloro-4-nitrophenoxy)phenyl]acetamide > (5486) 6 > (5486) 4 > (5486) 1 > (5486) -4.05113744735718 > (5486) 2.95463299751282 > (5486) 4 > (5486) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -1.3300 1.2200 0.0000 C 0 0 0 0 0 0 -0.4500 0.7100 0.0000 C 0 0 0 0 0 0 -0.4400 -0.3000 0.0000 O 0 0 0 0 0 0 0.4200 1.2300 0.0000 N 0 0 0 0 0 0 1.2900 0.7100 0.0000 C 0 0 0 0 0 0 1.3100 -0.2600 0.0000 C 0 0 0 0 0 0 2.2100 -0.7600 0.0000 C 0 0 0 0 0 0 2.2100 -1.7600 0.0000 C 0 0 0 0 0 0 1.3500 -2.2500 0.0000 C 0 0 0 0 0 0 0.4800 -1.7300 0.0000 C 0 0 0 0 0 0 -0.3900 -2.2300 0.0000 C 0 0 0 0 0 0 -0.4100 -3.2100 0.0000 C 0 0 0 0 0 0 0.4600 -3.7300 0.0000 C 0 0 0 0 0 0 1.3500 -3.2400 0.0000 C 0 0 0 0 0 0 -1.2700 -3.7000 0.0000 Cl 0 0 0 0 0 0 3.0600 -2.2700 0.0000 O 0 0 0 0 0 0 3.0300 -0.2200 0.0000 C 0 0 0 0 0 0 3.0100 0.7700 0.0000 C 0 0 0 0 0 0 2.1300 1.2500 0.0000 C 0 0 0 0 0 0 3.9300 -0.6700 0.0000 Cl 0 0 0 0 0 0 -2.1900 0.7300 0.0000 C 0 0 0 0 0 0 -3.0500 1.2300 0.0000 C 0 0 0 0 0 0 -3.0500 2.2500 0.0000 C 0 0 0 0 0 0 -2.1900 2.7200 0.0000 C 0 0 0 0 0 0 -1.3300 2.2200 0.0000 C 0 0 0 0 0 0 -2.1600 3.7300 0.0000 Br 0 0 0 0 0 0 -3.9300 0.7400 0.0000 Br 0 0 0 0 0 0 -2.1900 -0.2800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 25 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 19 1 0 6 7 1 0 7 8 1 0 7 17 2 0 8 9 1 0 8 16 2 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 17 18 1 0 17 20 1 0 18 19 2 0 21 22 2 0 21 28 1 0 22 23 1 0 22 27 1 0 23 24 2 0 24 25 1 0 24 26 1 0 M END > (5487) ST012018 > (5487) C20H11Br2Cl2NO3 > (5487) 544.025695800781 > (5487) > (5487) 69 > (5487) G > (5487) 7 > (5487) MyriaScreenII > (5487) http://myriascreen.com/ > (5487) c1(C(Nc2cc(C(c3ccc(Cl)cc3)=O)c(cc2)Cl)=O)c(c(Br)cc(c1)Br)O > (5487) (3,5-dibromo-2-hydroxyphenyl)-N-{4-chloro-3-[(4-chlorophenyl)carbonyl]phenyl}c arboxamide > (5487) 4 > (5487) 3 > (5487) 3 > (5487) -5.39620780944824 > (5487) 5.79081964492798 > (5487) 3 > (5487) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.9600 0.7300 0.0000 C 0 0 0 0 0 0 -1.2900 -0.1200 0.0000 C 0 0 0 0 0 0 -2.2800 -0.3100 0.0000 N 0 0 0 0 0 0 -2.3700 -1.4800 0.0000 C 0 0 0 0 0 0 -0.5500 -0.7500 0.0000 O 0 0 0 0 0 0 0.2700 -0.2400 0.0000 C 0 0 0 0 0 0 1.1500 -0.6500 0.0000 C 0 0 0 0 0 0 1.2600 -1.6000 0.0000 C 0 0 0 0 0 0 2.1600 -1.9700 0.0000 C 0 0 0 0 0 0 2.2600 -2.9600 0.0000 C 0 0 0 0 0 0 1.4900 -3.5200 0.0000 C 0 0 0 0 0 0 0.5900 -3.1500 0.0000 C 0 0 0 0 0 0 0.4900 -2.1900 0.0000 C 0 0 0 0 0 0 2.9300 -1.3800 0.0000 C 0 0 0 0 0 0 2.8100 -0.4200 0.0000 C 0 0 0 0 0 0 1.9300 -0.0500 0.0000 C 0 0 0 0 0 0 0.0100 0.6900 0.0000 N 0 0 0 0 0 0 -1.5400 1.5800 0.0000 P 0 0 0 0 0 0 -2.1000 2.4000 0.0000 O 0 0 0 0 0 0 -2.9300 3.5200 0.0000 C 0 0 0 0 0 0 -0.7300 2.1300 0.0000 O 0 0 0 0 0 0 0.2100 2.5400 0.0000 C 0 0 0 0 0 0 -2.3700 1.0300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 17 1 0 1 18 1 0 2 3 1 0 2 5 1 0 3 4 1 0 5 6 1 0 6 7 1 0 6 17 2 0 7 8 2 0 7 16 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 2 0 18 19 1 0 18 21 1 0 18 23 2 0 19 20 1 0 21 22 1 0 M END > (5488) ST012036 > (5488) C16H17N2O4P > (5488) 332.295806884766 > (5488) > (5488) 69 > (5488) H > (5488) 7 > (5488) MyriaScreenII > (5488) http://myriascreen.com/ > (5488) c1(nc(c2c3c(cccc3)ccc2)oc1NC)P(=O)(OC)OC > (5488) dimethoxy[5-(methylamino)-2-naphthyl(1,3-oxazol-4-yl)]phosphino-1-one > (5488) 6 > (5488) 4 > (5488) 4 > (5488) -3.90411472320557 > (5488) 1.64421606063843 > (5488) 4 > (5488) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.8500 0.5300 0.0000 C 0 0 0 0 0 0 0.8600 -0.4700 0.0000 C 0 0 0 0 0 0 -0.0100 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8800 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7500 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7500 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8800 -2.5100 0.0000 C 0 0 0 0 0 0 -0.0100 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6200 -2.5100 0.0000 O 0 0 0 0 0 0 -3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6200 -0.5000 0.0000 O 0 0 0 0 0 0 -3.4600 -0.9900 0.0000 C 0 0 0 0 0 0 1.7100 1.0500 0.0000 O 0 0 0 0 0 0 -0.0200 1.0200 0.0000 N 0 0 0 0 0 0 -0.8900 0.4900 0.0000 C 0 0 0 0 0 0 -1.7700 0.9800 0.0000 C 0 0 0 0 0 0 -1.7900 1.9600 0.0000 O 0 0 0 0 0 0 -0.9300 2.4700 0.0000 C 0 0 0 0 0 0 -0.0500 1.9900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 11 1 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 11 12 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (5489) ST012094 > (5489) C14H19NO4 > (5489) 265.309204101563 > (5489) > (5489) 69 > (5489) A > (5489) 8 > (5489) MyriaScreenII > (5489) http://myriascreen.com/ > (5489) C(N1CCOCC1)(Cc1cc(OC)c(cc1)OC)=O > (5489) 2-(3,4-dimethoxyphenyl)-1-morpholin-4-ylethan-1-one > (5489) 5 > (5489) 4 > (5489) 4 > (5489) -3.48681664466858 > (5489) 0.95678985118866 > (5489) 4 > (5489) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.0100 1.0000 0.0000 C 0 0 0 0 0 0 -2.1400 0.5000 0.0000 C 0 0 0 0 0 0 -2.1400 -0.5100 0.0000 C 0 0 0 0 0 0 -3.0100 -1.0200 0.0000 C 0 0 0 0 0 0 -3.8800 -0.5100 0.0000 C 0 0 0 0 0 0 -3.8800 0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 0.9900 0.0000 O 0 0 0 0 0 0 -4.7600 1.9900 0.0000 C 0 0 0 0 0 0 -3.8900 2.5100 0.0000 C 0 0 0 0 0 0 -3.0300 2.0200 0.0000 O 0 0 0 0 0 0 -1.2800 -1.0200 0.0000 N 0 0 0 0 0 0 -0.4100 -0.5300 0.0000 C 0 0 0 0 0 0 0.4600 -1.0300 0.0000 C 0 0 0 0 0 0 1.3300 -0.5400 0.0000 S 0 0 0 0 0 0 2.1900 -1.0300 0.0000 C 0 0 0 0 0 0 2.2000 -2.0300 0.0000 C 0 0 0 0 0 0 3.0600 -2.5100 0.0000 C 0 0 0 0 0 0 3.9200 -2.0300 0.0000 C 0 0 0 0 0 0 3.9200 -1.0300 0.0000 C 0 0 0 0 0 0 4.7600 -0.5400 0.0000 C 0 0 0 0 0 0 3.0500 -0.5500 0.0000 C 0 0 0 0 0 0 -0.4100 0.4700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 2 0 3 4 1 0 3 11 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 22 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 21 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 M END > (5490) ST012136 > (5490) C17H17NO3S > (5490) 315.392913818359 > (5490) > (5490) 69 > (5490) B > (5490) 8 > (5490) MyriaScreenII > (5490) http://myriascreen.com/ > (5490) c12cc(NC(=O)CSc3cc(C)ccc3)ccc1OCCO2 > (5490) N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-(3-methylphenylthio)acetamide > (5490) 4 > (5490) 4 > (5490) 3 > (5490) -4.82752180099487 > (5490) 5.0942759513855 > (5490) 3 > (5490) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4700 0.0000 0.0000 C 0 0 0 0 0 0 -3.4700 1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 1.5000 0.0000 C 0 0 0 0 0 0 -5.2000 1.0000 0.0000 C 0 0 0 0 0 0 -5.2000 0.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 3.4700 0.0000 0.0000 C 0 0 0 0 0 0 3.4700 1.0000 0.0000 C 0 0 0 0 0 0 4.3300 1.5000 0.0000 C 0 0 0 0 0 0 5.2000 1.0000 0.0000 C 0 0 0 0 0 0 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 21 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 12 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (5491) ST012150 > (5491) C18H21NO2 > (5491) 283.370269775391 > (5491) > (5491) 69 > (5491) C > (5491) 8 > (5491) MyriaScreenII > (5491) http://myriascreen.com/ > (5491) C(CCNC(c1ccccc1)C)(=O)OCc1ccccc1 > (5491) phenylmethyl 3-[((1S)-1-phenylethyl)amino]propanoate > (5491) 3 > (5491) 4 > (5491) 5 > (5491) -4.53801965713501 > (5491) 4.08522844314575 > (5491) 2 > (5491) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 4.2400 -0.0100 0.0000 C 0 0 0 0 0 0 4.7300 0.8700 0.0000 C 0 0 0 0 0 0 3.2400 -0.0100 0.0000 N 0 0 0 0 0 0 2.7500 -0.8800 0.0000 C 0 0 0 0 0 0 1.7400 -0.8800 0.0000 C 0 0 0 0 0 0 1.2400 -0.0100 0.0000 O 0 0 0 0 0 0 0.2400 -0.0100 0.0000 C 0 0 0 0 0 0 -0.2600 -0.8800 0.0000 C 0 0 0 0 0 0 -1.2700 -0.8700 0.0000 C 0 0 0 0 0 0 -1.7800 -0.0100 0.0000 C 0 0 0 0 0 0 -1.2600 0.8600 0.0000 C 0 0 0 0 0 0 -0.2600 0.8600 0.0000 C 0 0 0 0 0 0 -2.7500 -0.0100 0.0000 C 0 0 0 0 0 0 -3.2500 0.8700 0.0000 C 0 0 0 0 0 0 -4.2500 0.8800 0.0000 C 0 0 0 0 0 0 -4.7600 0.0100 0.0000 C 0 0 0 0 0 0 -4.2700 -0.8500 0.0000 C 0 0 0 0 0 0 -3.2500 -0.8600 0.0000 C 0 0 0 0 0 0 4.7600 -0.8600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 19 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (5492) ST012267 > (5492) C16H23NO2 > (5492) 261.364166259766 > (5492) > (5492) 69 > (5492) D > (5492) 8 > (5492) MyriaScreenII > (5492) http://myriascreen.com/ > (5492) C(=O)(NCCOc1ccc(cc1)C1CCCCC1)C > (5492) N-[2-(4-cyclohexylphenoxy)ethyl]acetamide > (5492) 3 > (5492) 4 > (5492) 3 > (5492) -4.55249500274658 > (5492) 4.54089641571045 > (5492) 2 > (5492) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.3000 -1.2600 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2600 0.0000 C 0 0 0 0 0 0 -0.4300 0.2400 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 -2.1600 1.2500 0.0000 C 0 0 0 0 0 0 -2.1600 0.2400 0.0000 C 0 0 0 0 0 0 -1.3000 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 3.2500 0.0000 C 0 0 0 0 0 0 -2.1600 3.2400 0.0000 C 0 0 0 0 0 0 0.4400 1.7500 0.0000 O 0 0 0 0 0 0 1.3000 1.2600 0.0000 C 0 0 0 0 0 0 1.3000 0.2600 0.0000 C 0 0 0 0 0 0 2.1600 -0.2400 0.0000 C 0 0 0 0 0 0 2.1600 -1.2400 0.0000 C 0 0 0 0 0 0 1.3000 -1.7400 0.0000 C 0 0 0 0 0 0 0.4300 -1.2400 0.0000 C 0 0 0 0 0 0 0.4300 -0.2400 0.0000 C 0 0 0 0 0 0 1.3000 -2.7500 0.0000 N 0 0 0 0 0 0 2.1600 -3.2500 0.0000 O 0 0 0 0 0 0 0.4400 -3.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 19 20 2 0 19 21 1 0 M CHG 2 19 1 21 -1 M END > (5493) ST012289 > (5493) C17H19NO3 > (5493) 285.342803955078 > (5493) > (5493) 69 > (5493) E > (5493) 8 > (5493) MyriaScreenII > (5493) http://myriascreen.com/ > (5493) Cc1ccc(c(OCc2ccc([N+]([O-])=O)cc2)c1)C(C)C > (5493) 4-methyl-1-(methylethyl)-2-[(4-nitrophenyl)methoxy]benzene > (5493) 4 > (5493) 4 > (5493) 3 > (5493) -5.0182409286499 > (5493) 5.68681955337524 > (5493) 3 > (5493) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -4.7800 0.4600 0.0000 C 0 0 0 0 0 0 -3.9100 0.9600 0.0000 C 0 0 0 0 0 0 -3.9100 1.9700 0.0000 C 0 0 0 0 0 0 -3.0500 2.4600 0.0000 C 0 0 0 0 0 0 -2.1800 1.9700 0.0000 C 0 0 0 0 0 0 -2.1800 0.9600 0.0000 C 0 0 0 0 0 0 -3.0500 0.4600 0.0000 C 0 0 0 0 0 0 -1.3200 2.4700 0.0000 O 0 0 0 0 0 0 -0.4700 1.9700 0.0000 C 0 0 0 0 0 0 -0.4600 0.9700 0.0000 C 0 0 0 0 0 0 0.4000 0.4700 0.0000 N 0 0 0 0 0 0 1.2700 0.9900 0.0000 S 0 0 0 0 0 0 1.7700 0.1200 0.0000 C 0 0 0 0 0 0 2.7600 0.1300 0.0000 C 0 0 0 0 0 0 3.2600 -0.7300 0.0000 C 0 0 0 0 0 0 2.7700 -1.6100 0.0000 C 0 0 0 0 0 0 3.2700 -2.4700 0.0000 C 0 0 0 0 0 0 1.7700 -1.6100 0.0000 C 0 0 0 0 0 0 1.2600 -0.7500 0.0000 C 0 0 0 0 0 0 4.2700 -0.7300 0.0000 N 0 0 0 0 0 0 4.7700 0.1400 0.0000 O 0 0 0 0 0 0 4.7800 -1.5900 0.0000 O 0 0 0 0 0 0 0.7600 1.8500 0.0000 O 0 0 0 0 0 0 2.1200 1.4900 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 23 2 0 12 24 2 0 13 14 1 0 13 19 2 0 14 15 2 0 15 16 1 0 15 20 1 0 16 17 1 0 16 18 2 0 18 19 1 0 20 21 2 0 20 22 1 0 M CHG 2 20 1 22 -1 M END > (5494) ST012297 > (5494) C16H18N2O5S > (5494) 350.395385742188 > (5494) > (5494) 69 > (5494) F > (5494) 8 > (5494) MyriaScreenII > (5494) http://myriascreen.com/ > (5494) Cc1ccc(OCCNS(c2cc([N+]([O-])=O)c(cc2)C)(=O)=O)cc1 > (5494) [(4-methyl-3-nitrophenyl)sulfonyl][2-(4-methylphenoxy)ethyl]amine > (5494) 7 > (5494) 4 > (5494) 4 > (5494) -4.72717952728271 > (5494) 4.29471683502197 > (5494) 5 > (5494) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 O 0 0 0 0 0 0 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2500 0.0000 C 0 0 0 0 0 0 -5.1900 -0.7600 0.0000 Cl 0 0 0 0 0 0 -3.4600 2.2500 0.0000 Cl 0 0 0 0 0 0 0.0000 2.2500 0.0000 O 0 0 0 0 0 0 0.8600 0.7500 0.0000 N 0 0 0 0 0 0 1.7300 1.2500 0.0000 N 0 0 0 0 0 0 2.5900 0.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 N 0 0 0 0 0 0 4.3300 0.7500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 5.1900 -0.7500 0.0000 C 0 0 0 0 0 0 5.1900 -1.7400 0.0000 C 0 0 0 0 0 0 4.3300 -2.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 2.5900 -0.2500 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 6 12 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 25 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (5495) ST012319 > (5495) C17H17Cl2N3O2S > (5495) 398.312408447266 > (5495) > (5495) 69 > (5495) G > (5495) 8 > (5495) MyriaScreenII > (5495) http://myriascreen.com/ > (5495) C(NNC(=S)NCc1ccccc1)(C(Oc1c(cc(cc1)Cl)Cl)C)=O > (5495) 2-(2,4-dichlorophenoxy)-N-({[benzylamino]thioxomethyl}amino)propanamide > (5495) 5 > (5495) 4 > (5495) 5 > (5495) -4.4243745803833 > (5495) 3.37521481513977 > (5495) 2 > (5495) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 4.3200 1.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 2.5900 2.7500 0.0000 C 0 0 0 0 0 0 3.4500 3.2500 0.0000 C 0 0 0 0 0 0 4.3200 2.7500 0.0000 C 0 0 0 0 0 0 5.1900 3.2600 0.0000 Cl 0 0 0 0 0 0 1.7300 1.2500 0.0000 N 0 0 0 0 0 0 1.7400 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0100 0.2500 0.0000 O 0 0 0 0 0 0 -0.8600 -0.2600 0.0000 C 0 0 0 0 0 0 -1.7200 0.2400 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2600 0.0000 C 0 0 0 0 0 0 -2.5900 -1.2600 0.0000 C 0 0 0 0 0 0 -1.7200 -1.7600 0.0000 C 0 0 0 0 0 0 -0.8600 -1.2600 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7600 0.0000 C 0 0 0 0 0 0 -3.4600 -2.7600 0.0000 C 0 0 0 0 0 0 -4.3300 -3.2600 0.0000 C 0 0 0 0 0 0 -5.1900 -2.7500 0.0000 C 0 0 0 0 0 0 -5.1900 -1.7500 0.0000 C 0 0 0 0 0 0 -4.3200 -1.2600 0.0000 C 0 0 0 0 0 0 2.6100 -0.2400 0.0000 O 0 0 0 0 0 0 5.1900 1.2600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 25 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 24 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (5496) ST012347 > (5496) C20H21Cl2NO2 > (5496) 378.297668457031 > (5496) > (5496) 69 > (5496) H > (5496) 8 > (5496) MyriaScreenII > (5496) http://myriascreen.com/ > (5496) c1(cc(NC(=O)COc2ccc(C3CCCCC3)cc2)ccc1Cl)Cl > (5496) N-(3,4-dichlorophenyl)-2-(4-cyclohexylphenoxy)acetamide > (5496) 3 > (5496) 3 > (5496) 2 > (5496) -5.60887336730957 > (5496) 6.76662158966064 > (5496) 2 > (5496) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 3.4600 2.5100 0.0000 C 0 0 0 0 0 0 3.4600 1.5100 0.0000 C 0 0 0 0 0 0 2.5900 1.0100 0.0000 N 0 0 0 0 0 0 2.6000 0.0100 0.0000 C 0 0 0 0 0 0 1.7300 -0.4900 0.0000 C 0 0 0 0 0 0 0.8600 0.0100 0.0000 O 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0100 0.0000 N 0 0 0 0 0 0 -2.6000 -3.0100 0.0000 O 0 0 0 0 0 0 -3.4600 -1.5100 0.0000 O 0 0 0 0 0 0 3.4600 -0.4800 0.0000 O 0 0 0 0 0 0 1.7200 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.5100 0.0000 C 0 0 0 0 0 0 2.5900 3.0100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 21 1 0 2 3 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 17 1 0 19 20 1 0 20 21 1 0 M CHG 2 15 1 17 -1 M END > (5497) ST012349 > (5497) C14H18N2O5 > (5497) 294.307403564453 > (5497) > (5497) 69 > (5497) A > (5497) 9 > (5497) MyriaScreenII > (5497) http://myriascreen.com/ > (5497) C1OCCN(C(COc2c(cc([N+]([O-])=O)cc2C)C)=O)C1 > (5497) 2-(2,6-dimethyl-4-nitrophenoxy)-1-morpholin-4-ylethan-1-one > (5497) 7 > (5497) 4 > (5497) 2 > (5497) -3.946213722229 > (5497) 2.28074026107788 > (5497) 5 > (5497) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 4.3200 -0.4800 0.0000 C 0 0 0 0 0 0 3.4600 0.0200 0.0000 C 0 0 0 0 0 0 3.4600 1.0100 0.0000 O 0 0 0 0 0 0 2.5900 1.5100 0.0000 C 0 0 0 0 0 0 2.5800 2.5100 0.0000 O 0 0 0 0 0 0 1.7200 1.0100 0.0000 N 0 0 0 0 0 0 0.8600 1.5000 0.0000 C 0 0 0 0 0 0 -0.0100 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.8700 -0.4900 0.0000 C 0 0 0 0 0 0 1.7300 0.0100 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 S 0 0 0 0 0 0 -1.7200 -1.0100 0.0000 C 0 0 0 0 0 0 -2.5900 -0.5100 0.0000 C 0 0 0 0 0 0 -3.4500 -1.0100 0.0000 C 0 0 0 0 0 0 -3.4500 -2.0100 0.0000 C 0 0 0 0 0 0 -4.3200 -2.5100 0.0000 C 0 0 0 0 0 0 -2.5900 -2.5100 0.0000 C 0 0 0 0 0 0 -1.7200 -2.0100 0.0000 C 0 0 0 0 0 0 -1.3600 0.3600 0.0000 O 0 0 0 0 0 0 -0.3600 -1.3700 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 1 0 12 20 2 0 12 21 2 0 13 14 2 0 13 19 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 M END > (5498) ST012466 > (5498) C14H20N2O4S > (5498) 312.389892578125 > (5498) > (5498) 69 > (5498) B > (5498) 9 > (5498) MyriaScreenII > (5498) http://myriascreen.com/ > (5498) CCOC(N1CCN(S(c2ccc(cc2)C)(=O)=O)CC1)=O > (5498) ethyl 4-[(4-methylphenyl)sulfonyl]piperazinecarboxylate > (5498) 6 > (5498) 4 > (5498) 2 > (5498) -4.21857738494873 > (5498) 2.707852602005 > (5498) 4 > (5498) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.1700 0.0100 0.0000 C 0 0 0 0 0 0 -0.9500 -0.8600 0.0000 C 0 0 0 0 0 0 -1.9200 -0.5300 0.0000 C 0 0 0 0 0 0 -1.9200 0.4300 0.0000 C 0 0 0 0 0 0 -0.9100 0.8300 0.0000 C 0 0 0 0 0 0 -0.7800 1.7700 0.0000 O 0 0 0 0 0 0 -2.7500 0.9100 0.0000 C 0 0 0 0 0 0 -3.5600 0.4300 0.0000 C 0 0 0 0 0 0 -3.5600 -0.5200 0.0000 C 0 0 0 0 0 0 -2.7500 -0.9900 0.0000 C 0 0 0 0 0 0 -0.8000 -1.7900 0.0000 O 0 0 0 0 0 0 1.0100 0.4300 0.0000 C 0 0 0 0 0 0 1.0700 1.3700 0.0000 C 0 0 0 0 0 0 1.9100 1.7900 0.0000 C 0 0 0 0 0 0 2.7100 1.2700 0.0000 C 0 0 0 0 0 0 2.6500 0.3200 0.0000 C 0 0 0 0 0 0 1.8000 -0.1000 0.0000 C 0 0 0 0 0 0 3.5600 1.6900 0.0000 Cl 0 0 0 0 0 0 0.6400 -0.8100 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 1 19 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 M END > (5499) ST012470 > (5499) C15H8BrClO2 > (5499) 335.584014892578 > (5499) > (5499) 69 > (5499) C > (5499) 9 > (5499) MyriaScreenII > (5499) http://myriascreen.com/ > (5499) C1(C(c2ccccc2C1=O)=O)(c1ccc(Cl)cc1)Br > (5499) 2-bromo-2-(4-chlorophenyl)-2-hydrocyclopenta[1,2-a]benzene-1,3-dione > (5499) 2 > (5499) 4 > (5499) 0 > (5499) -4.29366540908813 > (5499) 3.51606011390686 > (5499) 2 > (5499) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.0300 -1.0400 0.0000 C 0 0 0 0 0 0 -2.1600 -1.5400 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0400 0.0000 C 0 0 0 0 0 0 -1.3000 -0.0300 0.0000 C 0 0 0 0 0 0 -2.1600 0.4700 0.0000 C 0 0 0 0 0 0 -3.0300 -0.0400 0.0000 C 0 0 0 0 0 0 -0.4400 0.4700 0.0000 S 0 0 0 0 0 0 -0.9400 1.3400 0.0000 O 0 0 0 0 0 0 0.0600 -0.3900 0.0000 O 0 0 0 0 0 0 0.4300 0.9700 0.0000 N 0 0 0 0 0 0 1.2900 0.4900 0.0000 C 0 0 0 0 0 0 2.1500 1.0000 0.0000 C 0 0 0 0 0 0 3.0200 0.5100 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 1.2900 -0.5100 0.0000 C 0 0 0 0 0 0 2.1300 2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 2 0 12 18 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 M END > (5500) ST012494 > (5500) C14H15NO2S > (5500) 261.344635009766 > (5500) > (5500) 69 > (5500) D > (5500) 9 > (5500) MyriaScreenII > (5500) http://myriascreen.com/ > (5500) c1ccc(S(Nc2c(ccc(c2)C)C)(=O)=O)cc1 > (5500) (2,5-dimethylphenyl)(phenylsulfonyl)amine > (5500) 3 > (5500) 4 > (5500) 0 > (5500) -4.40286302566528 > (5500) 4.20061731338501 > (5500) 2 > (5500) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.0400 -1.4700 0.0000 C 0 0 0 0 0 0 0.0400 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8200 0.0300 0.0000 C 0 0 0 0 0 0 -0.8200 1.0400 0.0000 O 0 0 0 0 0 0 -1.6900 -0.4800 0.0000 N 0 0 0 0 0 0 -1.6900 -1.4700 0.0000 C 0 0 0 0 0 0 -2.5500 -1.9800 0.0000 O 0 0 0 0 0 0 -0.8200 -1.9600 0.0000 N 0 0 0 0 0 0 0.5400 0.4000 0.0000 C 0 0 0 0 0 0 1.5300 0.4900 0.0000 C 0 0 0 0 0 0 1.7400 1.4800 0.0000 C 0 0 0 0 0 0 0.8700 1.9800 0.0000 C 0 0 0 0 0 0 0.1300 1.3100 0.0000 C 0 0 0 0 0 0 1.0400 -0.4800 0.0000 C 0 0 0 0 0 0 1.5600 -1.3400 0.0000 C 0 0 0 0 0 0 1.0800 -2.2100 0.0000 C 0 0 0 0 0 0 0.9100 -1.9800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 17 2 0 2 3 1 0 2 9 1 0 2 14 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 15 16 2 0 M END > (5501) ST012500 > (5501) C12H16N2O3 > (5501) 236.270721435547 > (5501) > (5501) 69 > (5501) E > (5501) 9 > (5501) MyriaScreenII > (5501) http://myriascreen.com/ > (5501) C1(C(C(=O)NC(N1)=O)(C1CCCC1)CC=C)=O > (5501) 5-cyclopentyl-5-prop-2-enyl-1,3,5-trihydropyrimidine-2,4,6-trione > (5501) 5 > (5501) 4 > (5501) 3 > (5501) -3.54434895515442 > (5501) 2.11800742149353 > (5501) 3 > (5501) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.4600 -0.2700 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2700 0.0000 C 0 0 0 0 0 0 -2.5900 -1.7600 0.0000 C 0 0 0 0 0 0 -1.7400 -1.2700 0.0000 C 0 0 0 0 0 0 -1.7400 -0.2700 0.0000 C 0 0 0 0 0 0 -2.5900 0.2300 0.0000 C 0 0 0 0 0 0 -0.8800 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 -0.2600 0.0000 C 0 0 0 0 0 0 0.8500 0.2400 0.0000 C 0 0 0 0 0 0 0.8500 1.2300 0.0000 C 0 0 0 0 0 0 1.7200 1.7400 0.0000 C 0 0 0 0 0 0 2.5900 1.2400 0.0000 C 0 0 0 0 0 0 2.5900 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2600 0.0000 C 0 0 0 0 0 0 3.4600 1.7600 0.0000 O 0 0 0 0 0 0 3.4600 2.7600 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7600 0.0000 N 0 0 0 0 0 0 0.0000 -1.2500 0.0000 O 0 0 0 0 0 0 -0.8700 -2.7600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 1 0 17 18 2 0 17 19 1 0 M CHG 2 17 1 19 -1 M END > (5502) ST012518 > (5502) C14H14N2O3 > (5502) 258.276824951172 > (5502) > (5502) 69 > (5502) F > (5502) 9 > (5502) MyriaScreenII > (5502) http://myriascreen.com/ > (5502) c1ccc([N+]([O-])=O)c(NCc2ccc(cc2)OC)c1 > (5502) [(4-methoxyphenyl)methyl](2-nitrophenyl)amine > (5502) 5 > (5502) 4 > (5502) 1 > (5502) -4.23512935638428 > (5502) 3.86439204216003 > (5502) 3 > (5502) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.8600 0.5600 0.0000 C 0 0 0 0 0 0 0.8700 -0.4400 0.0000 C 0 0 0 0 0 0 -0.0100 -0.9400 0.0000 C 0 0 0 0 0 0 -0.8700 -0.4400 0.0000 C 0 0 0 0 0 0 -0.8700 0.5500 0.0000 C 0 0 0 0 0 0 -0.0100 1.0600 0.0000 C 0 0 0 0 0 0 -1.7400 1.0500 0.0000 C 0 0 0 0 0 0 -2.5900 0.5500 0.0000 C 0 0 0 0 0 0 -2.5900 -0.4600 0.0000 C 0 0 0 0 0 0 -1.7400 -0.9400 0.0000 N 0 0 0 0 0 0 -0.0100 -1.9400 0.0000 O 0 0 0 0 0 0 1.7300 -0.9300 0.0000 I 0 0 0 0 0 0 1.7100 1.0800 0.0000 S 0 0 0 0 0 0 2.5900 1.5800 0.0000 O 0 0 0 0 0 0 1.2200 1.9400 0.0000 O 0 0 0 0 0 0 2.2300 0.2100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 13 1 0 2 3 2 0 2 12 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 10 2 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 13 14 1 0 13 15 2 0 13 16 2 0 M END > (5503) ST012520 > (5503) C9H6INO4S > (5503) 351.121459960938 > (5503) > (5503) 69 > (5503) G > (5503) 9 > (5503) MyriaScreenII > (5503) http://myriascreen.com/ > (5503) c1(S(=O)(=O)O)c(c(O)c2c(c1)cccn2)I > (5503) 8-hydroxy-7-iodoquinoline-6-sulfonic acid > (5503) 5 > (5503) 4 > (5503) 3 > (5503) -3.28220510482788 > (5503) 1.29042780399323 > (5503) 4 > (5503) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -3.0400 -0.5000 0.0000 C 0 0 0 0 0 0 -3.8900 -0.0200 0.0000 C 0 0 0 0 0 0 -3.8900 0.9900 0.0000 C 0 0 0 0 0 0 -3.0400 1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.9900 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 1.0100 0.0000 O 0 0 0 0 0 0 0.4500 -0.5000 0.0000 N 0 0 0 0 0 0 1.3000 0.0000 0.0000 N 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 N 0 0 0 0 0 0 3.8900 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.5000 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 2 0 14 15 1 0 M END > (5504) ST012523 > (5504) C10H13N3O2S > (5504) 239.298233032227 > (5504) > (5504) 69 > (5504) H > (5504) 9 > (5504) MyriaScreenII > (5504) http://myriascreen.com/ > (5504) C(NNC(=S)NC)(C(c1ccccc1)O)=O > (5504) 2-hydroxy-N-{[(methylamino)thioxomethyl]amino}-2-phenylacetamide > (5504) 5 > (5504) 4 > (5504) 3 > (5504) -2.47461223602295 > (5504) -0.720076858997345 > (5504) 2 > (5504) 4 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.2400 0.0000 C 0 0 0 0 0 0 -2.1500 -0.2700 0.0000 C 0 0 0 0 0 0 -2.1500 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2400 0.0000 O 0 0 0 0 0 0 -0.4300 -0.2700 0.0000 N 0 0 0 0 0 0 0.4300 0.2400 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1600 0.2700 0.0000 C 0 0 0 0 0 0 2.1500 1.2600 0.0000 C 0 0 0 0 0 0 1.2700 1.7500 0.0000 C 0 0 0 0 0 0 0.4100 1.2400 0.0000 C 0 0 0 0 0 0 3.0300 -0.2300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 6 1 0 2 3 1 0 3 4 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 M END > (5505) ST012624 > (5505) C10H14N2O > (5505) 178.234039306641 > (5505) > (5505) 69 > (5505) A > (5505) 10 > (5505) MyriaScreenII > (5505) http://myriascreen.com/ > (5505) C(Nc1cc(N)ccc1)(=O)CCC > (5505) N-(3-aminophenyl)butanamide > (5505) 3 > (5505) 4 > (5505) 2 > (5505) -3.14729738235474 > (5505) 1.89658081531525 > (5505) 1 > (5505) 3 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -1.7300 -0.0300 0.0000 C 0 0 0 0 0 0 -2.5800 -0.5400 0.0000 C 0 0 0 0 0 0 -2.5800 -1.5200 0.0000 C 0 0 0 0 0 0 -1.7300 0.9700 0.0000 O 0 0 0 0 0 0 -0.8600 -0.5400 0.0000 N 0 0 0 0 0 0 0.0100 -0.0300 0.0000 C 0 0 0 0 0 0 0.8700 -0.5200 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 1.7200 0.9900 0.0000 C 0 0 0 0 0 0 0.8400 1.4900 0.0000 C 0 0 0 0 0 0 -0.0200 0.9700 0.0000 C 0 0 0 0 0 0 2.5800 1.5200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 4 2 0 1 5 1 0 2 3 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 M END > (5506) ST012625 > (5506) C9H12N2O > (5506) 164.207153320313 > (5506) > (5506) 69 > (5506) B > (5506) 10 > (5506) MyriaScreenII > (5506) http://myriascreen.com/ > (5506) C(Nc1ccc(N)cc1)(=O)CC > (5506) N-(4-aminophenyl)propanamide > (5506) 3 > (5506) 4 > (5506) 1 > (5506) -2.85725831985474 > (5506) 0.959888994693756 > (5506) 1 > (5506) 3 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 0.8600 -1.0200 0.0000 C 0 0 0 0 0 0 0.8600 -0.0100 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 -0.8800 -0.0100 0.0000 C 0 0 0 0 0 0 -0.8800 -1.0200 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.0100 1.5000 0.0000 C 0 0 0 0 0 0 1.7200 0.5000 0.0000 O 0 0 0 0 0 0 1.7300 -1.5000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 2 0 2 9 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 5 7 1 0 M END > (5507) ST012629 > (5507) C8H11NO > (5507) 137.18147277832 > (5507) > (5507) 69 > (5507) C > (5507) 10 > (5507) MyriaScreenII > (5507) http://myriascreen.com/ > (5507) c1(c(c(C)cc(c1)C)O)N > (5507) 2-amino-4,6-dimethylphenol > (5507) 2 > (5507) 4 > (5507) 1 > (5507) -3.22207593917847 > (5507) 2.37178826332092 > (5507) 1 > (5507) 3 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -0.4200 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.0100 0.0000 C 0 0 0 0 0 0 -1.2900 0.5000 0.0000 C 0 0 0 0 0 0 -2.1500 -0.0100 0.0000 C 0 0 0 0 0 0 -2.1500 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5100 0.0000 C 0 0 0 0 0 0 -1.2900 -1.5100 0.0000 C 0 0 0 0 0 0 0.4400 0.5000 0.0000 O 0 0 0 0 0 0 1.2900 0.0100 0.0000 C 0 0 0 0 0 0 2.1700 0.5100 0.0000 C 0 0 0 0 0 0 2.1600 1.5100 0.0000 O 0 0 0 0 0 0 3.0300 0.0100 0.0000 O 0 0 0 0 0 0 0.4400 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 13 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 M END > (5508) ST012631 > (5508) C10H12O3 > (5508) 180.203475952148 > (5508) > (5508) 69 > (5508) D > (5508) 10 > (5508) MyriaScreenII > (5508) http://myriascreen.com/ > (5508) c1(c(OCC(=O)O)ccc(c1)C)C > (5508) 2-(2,4-dimethylphenoxy)acetic acid > (5508) 3 > (5508) 4 > (5508) 4 > (5508) -3.35572028160095 > (5508) 2.50412607192993 > (5508) 3 > (5508) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 1.7200 -0.5100 0.0000 C 0 0 0 0 0 0 1.7200 0.5000 0.0000 C 0 0 0 0 0 0 0.8600 0.9900 0.0000 C 0 0 0 0 0 0 -0.0200 0.5000 0.0000 C 0 0 0 0 0 0 -0.0200 -0.5100 0.0000 C 0 0 0 0 0 0 0.8600 -1.0100 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0100 0.0000 C 0 0 0 0 0 0 -1.7400 -0.5100 0.0000 C 0 0 0 0 0 0 -2.5900 -1.0100 0.0000 C 0 0 0 0 0 0 2.5800 1.0100 0.0000 O 0 0 0 0 0 0 2.5900 -1.0100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 11 1 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 M END > (5509) ST012637 > (5509) C9H13NO > (5509) 151.208358764648 > (5509) > (5509) 69 > (5509) E > (5509) 10 > (5509) MyriaScreenII > (5509) http://myriascreen.com/ > (5509) c1(c(ccc(c1)CCC)O)N > (5509) 2-amino-4-propylphenol > (5509) 2 > (5509) 4 > (5509) 3 > (5509) -3.17865586280823 > (5509) 2.2124605178833 > (5509) 1 > (5509) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.1500 1.0400 0.0000 C 0 0 0 0 0 0 -0.5100 0.2800 0.0000 C 0 0 0 0 0 0 -0.1800 -0.6600 0.0000 C 0 0 0 0 0 0 -0.8400 -1.4200 0.0000 C 0 0 0 0 0 0 -1.8000 -1.2400 0.0000 C 0 0 0 0 0 0 -2.1500 -0.2900 0.0000 C 0 0 0 0 0 0 -1.4900 0.4600 0.0000 C 0 0 0 0 0 0 -2.4500 -2.0000 0.0000 O 0 0 0 0 0 0 -3.4500 -1.8200 0.0000 C 0 0 0 0 0 0 -0.1800 2.0000 0.0000 O 0 0 0 0 0 0 1.1300 1.0400 0.0000 N 0 0 0 0 0 0 1.8100 1.8200 0.0000 C 0 0 0 0 0 0 2.8900 1.7200 0.0000 C 0 0 0 0 0 0 3.4500 0.8400 0.0000 C 0 0 0 0 0 0 3.0800 -0.1300 0.0000 C 0 0 0 0 0 0 2.2600 -0.3500 0.0000 C 0 0 0 0 0 0 1.3600 0.1700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 11 12 1 0 11 17 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (5510) ST012670 > (5510) C14H19NO2 > (5510) 233.310394287109 > (5510) > (5510) 69 > (5510) F > (5510) 10 > (5510) MyriaScreenII > (5510) http://myriascreen.com/ > (5510) C(N1CCCCCC1)(c1ccc(cc1)OC)=O > (5510) azaperhydroepinyl 4-methoxyphenyl ketone > (5510) 3 > (5510) 4 > (5510) 0 > (5510) -4.06794023513794 > (5510) 3.15121245384216 > (5510) 2 > (5510) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 3.5100 2.8000 0.0000 C 0 0 0 0 0 0 2.5400 3.0800 0.0000 C 0 0 0 0 0 0 1.8300 2.3800 0.0000 C 0 0 0 0 0 0 2.0700 1.4200 0.0000 C 0 0 0 0 0 0 3.0300 1.1500 0.0000 C 0 0 0 0 0 0 3.2700 0.1800 0.0000 C 0 0 0 0 0 0 2.5600 -0.5200 0.0000 C 0 0 0 0 0 0 1.5900 -0.2400 0.0000 C 0 0 0 0 0 0 1.3300 0.7300 0.0000 N 0 0 0 0 0 0 0.3400 0.7300 0.0000 C 0 0 0 0 0 0 -0.2800 -0.0600 0.0000 C 0 0 0 0 0 0 0.1000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.5200 -1.7900 0.0000 C 0 0 0 0 0 0 -1.5100 -1.6400 0.0000 C 0 0 0 0 0 0 -1.8900 -0.7100 0.0000 C 0 0 0 0 0 0 -1.2700 0.0600 0.0000 C 0 0 0 0 0 0 -2.1300 -2.4400 0.0000 O 0 0 0 0 0 0 -3.1200 -2.3000 0.0000 C 0 0 0 0 0 0 -3.7400 -3.0800 0.0000 C 0 0 0 0 0 0 -0.0400 1.6600 0.0000 O 0 0 0 0 0 0 3.7400 1.8300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 21 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 21 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 20 2 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 18 19 1 0 M END > (5511) ST012685 > (5511) C18H19NO2 > (5511) 281.354400634766 > (5511) > (5511) 69 > (5511) G > (5511) 10 > (5511) MyriaScreenII > (5511) http://myriascreen.com/ > (5511) c1ccc2N(C(c3ccc(cc3)OCC)=O)CCCc2c1 > (5511) 4-ethoxyphenyl 1,2,3,4-tetrahydroquinolyl ketone > (5511) 3 > (5511) 4 > (5511) 1 > (5511) -4.76439809799194 > (5511) 4.6192889213562 > (5511) 2 > (5511) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 18 0 0 0 0 0 0 0 0999 V2000 2.1400 -0.8300 0.0000 C 0 0 0 0 0 0 2.8500 -0.1300 0.0000 C 0 0 0 0 0 0 2.6000 0.8400 0.0000 C 0 0 0 0 0 0 3.3100 1.5400 0.0000 C 0 0 0 0 0 0 4.2800 1.2800 0.0000 C 0 0 0 0 0 0 4.5300 0.3100 0.0000 C 0 0 0 0 0 0 3.8200 -0.4000 0.0000 C 0 0 0 0 0 0 1.1400 -0.8300 0.0000 O 0 0 0 0 0 0 0.4300 -0.1200 0.0000 C 0 0 0 0 0 0 -0.5700 -0.1100 0.0000 C 0 0 0 0 0 0 -1.4300 0.3800 0.0000 C 0 0 0 0 0 0 -2.3000 -0.1100 0.0000 C 0 0 0 0 0 0 -3.1600 0.3900 0.0000 N 0 0 0 0 0 0 -4.0300 0.8900 0.0000 C 0 0 0 0 0 0 -4.5300 1.7500 0.0000 C 0 0 0 0 0 0 -3.1700 1.3900 0.0000 C 0 0 0 0 0 0 -4.0300 -0.1100 0.0000 C 0 0 0 0 0 0 2.5200 -1.7500 0.0000 O 0 0 0 0 0 0 -2.7200 -1.5100 0.0000 I 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 18 2 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 3 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 13 17 1 0 14 15 1 0 M CHG 2 13 1 19 -1 M END > (5512) ST012728 > (5512) C15H20INO2 > (5512) 373.233795166016 > (5512) > (5512) 69 > (5512) H > (5512) 10 > (5512) MyriaScreenII > (5512) http://myriascreen.com/ > (5512) C(=O)(c1ccccc1)OCC#CC[N+](CC)(C)C.[I-] > (5512) 4-(ethyldimethylamino)but-2-ynyl benzoate, iodide > (5512) 3 > (5512) 3 > (5512) 4 > (5512) -4.734206199646 > (5512) 6.05547952651978 > (5512) 2 > (5512) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 18 0 0 0 0 0 0 0 0999 V2000 1.0200 -0.7100 0.0000 C 0 0 0 0 0 0 1.7400 -0.0100 0.0000 C 0 0 0 0 0 0 1.4800 0.9600 0.0000 C 0 0 0 0 0 0 2.2000 1.6700 0.0000 C 0 0 0 0 0 0 3.1600 1.4000 0.0000 C 0 0 0 0 0 0 3.4100 0.4200 0.0000 C 0 0 0 0 0 0 2.7000 -0.2800 0.0000 C 0 0 0 0 0 0 1.4000 -1.6400 0.0000 O 0 0 0 0 0 0 0.0300 -0.7100 0.0000 O 0 0 0 0 0 0 -0.6800 0.0000 0.0000 C 0 0 0 0 0 0 -1.6800 0.0000 0.0000 C 0 0 0 0 0 0 -2.5500 0.5000 0.0000 N 0 0 0 0 0 0 -2.5500 1.5000 0.0000 C 0 0 0 0 0 0 -3.4100 0.0000 0.0000 C 0 0 0 0 0 0 -0.1900 0.8600 0.0000 C 0 0 0 0 0 0 -0.2000 1.8600 0.0000 C 0 0 0 0 0 0 -0.6900 -1.0000 0.0000 C 0 0 0 0 0 0 -1.1900 -1.8600 0.0000 C 0 0 0 0 0 0 0.6800 -5.1500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 9 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 9 10 1 0 10 11 1 0 10 15 1 0 10 17 1 0 11 12 1 0 12 13 1 0 12 14 1 0 15 16 1 0 17 18 1 0 M CHG 2 12 1 19 -1 M END > (5513) ST012729 > (5513) C15H24ClNO2 > (5513) 285.813812255859 > (5513) > (5513) 69 > (5513) A > (5513) 11 > (5513) MyriaScreenII > (5513) http://myriascreen.com/ > (5513) C(OC(C[NH+](C)C)(CC)CC)(=O)c1ccccc1.[Cl-] > (5513) 1-[(dimethylamino)methyl]-1-ethylpropyl benzoate, chloride > (5513) 3 > (5513) 4 > (5513) 6 > (5513) -4.34760427474976 > (5513) 5.82939672470093 > (5513) 2 > (5513) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 33 0 0 0 0 0 0 0 0999 V2000 -4.0800 1.2400 0.0000 C 0 0 0 0 0 0 -3.5700 0.3800 0.0000 N 0 0 0 0 0 0 -4.0600 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5700 0.3900 0.0000 C 0 0 0 0 0 0 -2.0700 1.2600 0.0000 C 0 0 0 0 0 0 -1.0700 1.2600 0.0000 C 0 0 0 0 0 0 -0.5600 0.4000 0.0000 C 0 0 0 0 0 0 0.4300 0.4200 0.0000 C 0 0 0 0 0 0 0.9200 1.2900 0.0000 C 0 0 0 0 0 0 0.4200 2.1400 0.0000 C 0 0 0 0 0 0 0.9000 3.0100 0.0000 C 0 0 0 0 0 0 1.9000 3.0200 0.0000 C 0 0 0 0 0 0 2.4100 2.1600 0.0000 C 0 0 0 0 0 0 1.9300 1.2900 0.0000 C 0 0 0 0 0 0 2.3900 3.9000 0.0000 N 0 0 0 0 0 0 1.8800 4.7600 0.0000 C 0 0 0 0 0 0 3.3900 3.9100 0.0000 C 0 0 0 0 0 0 0.9400 -0.4400 0.0000 N 0 0 0 0 0 0 1.9400 -0.4300 0.0000 C 0 0 0 0 0 0 2.4500 -1.2900 0.0000 C 0 0 0 0 0 0 1.9600 -2.1600 0.0000 C 0 0 0 0 0 0 2.4700 -3.0200 0.0000 C 0 0 0 0 0 0 3.4700 -3.0100 0.0000 C 0 0 0 0 0 0 3.9600 -2.1400 0.0000 C 0 0 0 0 0 0 3.4500 -1.2800 0.0000 C 0 0 0 0 0 0 3.9400 -0.4100 0.0000 O 0 0 0 0 0 0 1.9800 -3.9000 0.0000 N 0 0 0 0 0 0 2.4900 -4.7600 0.0000 O 0 0 0 0 0 0 0.9800 -3.9100 0.0000 O 0 0 0 0 0 0 -1.0500 -0.4700 0.0000 C 0 0 0 0 0 0 -2.0600 -0.4800 0.0000 C 0 0 0 0 0 0 4.0800 4.5700 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 31 2 0 5 6 2 0 6 7 1 0 7 8 1 0 7 30 2 0 8 9 2 3 8 18 1 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 15 2 0 13 14 2 0 15 16 1 0 15 17 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 27 28 1 0 27 29 2 0 30 31 1 0 M CHG 4 15 1 27 1 28 -1 32 -1 M END > (5514) ST012959 > (5514) C24H25ClN4O3 > (5514) 452.940368652344 > (5514) > (5514) 69 > (5514) B > (5514) 11 > (5514) MyriaScreenII > (5514) http://myriascreen.com/ > (5514) CN(c1ccc(C(/N=C\c2cc([N+](=O)[O-])ccc2O)=C2\C=CC(=[N+](/C)C)/C=C2)cc1)C.[Cl-] > (5514) 2-{(1E)-3-[4-(dimethylamino)phenyl]-3-[4-(dimethylylidene)cyclohexa-2,5-dienyl idene]-2-azaprop-1-enyl}-4-nitrophenol, chloride > (5514) 7 > (5514) 3 > (5514) 2 > (5514) -5.50542163848877 > (5514) 6.70211744308472 > (5514) 3 > (5514) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -0.3700 -1.6800 0.0000 C 0 0 0 0 0 0 -0.3700 -2.6400 0.0000 C 0 0 0 0 0 0 0.4800 -3.1200 0.0000 C 0 0 0 0 0 0 -1.2400 -3.1200 0.0000 N 0 0 0 0 0 0 -2.0800 -2.6400 0.0000 C 0 0 0 0 0 0 -2.0800 -1.6800 0.0000 C 0 0 0 0 0 0 -1.2400 -1.1700 0.0000 C 0 0 0 0 0 0 -1.2400 0.3800 0.0000 C 0 0 0 0 0 0 -2.0900 0.8700 0.0000 C 0 0 0 0 0 0 -2.0900 1.8500 0.0000 C 0 0 0 0 0 0 -1.2400 2.3300 0.0000 C 0 0 0 0 0 0 -0.3700 1.8500 0.0000 C 0 0 0 0 0 0 -0.3700 0.8700 0.0000 C 0 0 0 0 0 0 -1.2500 3.3200 0.0000 Cl 0 0 0 0 0 0 -2.9200 -1.1700 0.0000 C 0 0 0 0 0 0 -3.7800 -1.6800 0.0000 C 0 0 0 0 0 0 -3.7800 -2.6400 0.0000 C 0 0 0 0 0 0 -2.9200 -3.1200 0.0000 C 0 0 0 0 0 0 -4.7400 -2.6400 0.0000 C 0 0 0 0 0 0 -4.4400 -3.3200 0.0000 C 0 0 0 0 0 0 -2.9200 -0.1800 0.0000 O 0 0 0 0 0 0 0.4800 -1.1700 0.0000 C 0 0 0 0 0 0 0.4800 -0.1800 0.0000 O 0 0 0 0 0 0 1.3200 -1.6800 0.0000 O 0 0 0 0 0 0 2.1600 -1.1700 0.0000 C 0 0 0 0 0 0 3.0000 -1.6800 0.0000 C 0 0 0 0 0 0 3.8600 -1.2000 0.0000 C 0 0 0 0 0 0 4.7200 -1.7000 0.0000 C 0 0 0 0 0 0 4.7400 -2.7000 0.0000 C 0 0 0 0 0 0 3.8600 -3.2000 0.0000 C 0 0 0 0 0 0 3.0000 -2.6800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 22 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 18 1 0 6 7 1 0 6 15 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 31 2 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 M END > (5515) ST013048 > (5515) C26H26ClNO3 > (5515) 435.950073242188 > (5515) > (5515) 69 > (5515) C > (5515) 11 > (5515) MyriaScreenII > (5515) http://myriascreen.com/ > (5515) C1(=C(NC2=C(C1c1ccc(cc1)Cl)C(CC(C)(C)C2)=O)C)C(OCc1ccccc1)=O > (5515) phenylmethyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquin oline-3-carboxylate > (5515) 4 > (5515) 3 > (5515) 3 > (5515) -6.15009212493896 > (5515) 7.22442388534546 > (5515) 3 > (5515) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.1800 -0.9900 0.0000 C 0 0 0 0 0 0 -3.0300 -0.4900 0.0000 C 0 0 0 0 0 0 -3.0300 0.5100 0.0000 C 0 0 0 0 0 0 -3.9000 1.0100 0.0000 C 0 0 0 0 0 0 -3.9000 2.0100 0.0000 C 0 0 0 0 0 0 -3.0300 2.5000 0.0000 C 0 0 0 0 0 0 -2.1800 2.0100 0.0000 C 0 0 0 0 0 0 -2.1800 1.0100 0.0000 C 0 0 0 0 0 0 -4.7600 0.5100 0.0000 Cl 0 0 0 0 0 0 -3.9000 -0.9900 0.0000 N 0 0 0 0 0 0 -3.9000 -1.9900 0.0000 C 0 0 0 0 0 0 -4.7700 -2.4900 0.0000 O 0 0 0 0 0 0 -3.0300 -2.4900 0.0000 N 0 0 0 0 0 0 -2.1800 -1.9900 0.0000 C 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4300 -0.9800 0.0000 O 0 0 0 0 0 0 0.4400 -0.4600 0.0000 C 0 0 0 0 0 0 1.3100 -0.9600 0.0000 C 0 0 0 0 0 0 2.1700 -0.4600 0.0000 O 0 0 0 0 0 0 3.0400 -0.9400 0.0000 C 0 0 0 0 0 0 3.9000 -0.4400 0.0000 C 0 0 0 0 0 0 4.7700 -0.9300 0.0000 C 0 0 0 0 0 0 4.7700 -1.9300 0.0000 C 0 0 0 0 0 0 3.9200 -2.4400 0.0000 C 0 0 0 0 0 0 3.0400 -1.9400 0.0000 C 0 0 0 0 0 0 -1.3100 0.5200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 16 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 27 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (5516) ST013093 > (5516) C20H19ClN2O4 > (5516) 386.834625244141 > (5516) > (5516) 69 > (5516) D > (5516) 11 > (5516) MyriaScreenII > (5516) http://myriascreen.com/ > (5516) C=1(C(NC(NC1C)=O)c1c(Cl)cccc1)C(=O)OCCOc1ccccc1 > (5516) 2-phenoxyethyl 6-(2-chlorophenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-ca rboxylate > (5516) 6 > (5516) 4 > (5516) 6 > (5516) -5.10212182998657 > (5516) 5.18638563156128 > (5516) 4 > (5516) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 2.1600 -0.7500 0.0000 C 0 0 0 0 0 0 2.1600 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -2.2600 0.0000 C 0 0 0 0 0 0 1.2900 -2.2500 0.0000 N 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 1.2900 -0.2500 0.0000 C 0 0 0 0 0 0 1.2900 0.7500 0.0000 C 0 0 0 0 0 0 0.4200 1.2500 0.0000 C 0 0 0 0 0 0 0.4200 2.2500 0.0000 C 0 0 0 0 0 0 1.2900 2.7500 0.0000 C 0 0 0 0 0 0 2.1500 2.2500 0.0000 C 0 0 0 0 0 0 2.1500 1.2500 0.0000 C 0 0 0 0 0 0 1.2900 3.7500 0.0000 Cl 0 0 0 0 0 0 -0.4400 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3100 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3100 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4400 -2.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -2.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.8900 -2.2500 0.0000 C 0 0 0 0 0 0 -3.8900 -3.2500 0.0000 C 0 0 0 0 0 0 -3.0200 -3.7500 0.0000 C 0 0 0 0 0 0 -2.1600 -3.2500 0.0000 C 0 0 0 0 0 0 -0.4400 0.7500 0.0000 O 0 0 0 0 0 0 3.0300 -0.2400 0.0000 C 0 0 0 0 0 0 3.8900 -0.7400 0.0000 O 0 0 0 0 0 0 4.7600 -0.2400 0.0000 C 0 0 0 0 0 0 3.0300 0.7600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 26 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 18 1 0 6 7 1 0 6 15 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 1 0 15 25 2 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 26 27 1 0 26 29 2 0 27 28 1 0 M END > (5517) ST013116 > (5517) C24H22ClNO3 > (5517) 407.896331787109 > (5517) > (5517) 69 > (5517) E > (5517) 11 > (5517) MyriaScreenII > (5517) http://myriascreen.com/ > (5517) C1(=C(NC2=C(C1c1ccc(Cl)cc1)C(CC(c1ccccc1)C2)=O)C)C(=O)OC > (5517) methyl 4-(4-chlorophenyl)-2-methyl-5-oxo-7-phenyl-1,4,6,7,8-pentahydroquinolin e-3-carboxylate > (5517) 4 > (5517) 3 > (5517) 2 > (5517) -5.67268466949463 > (5517) 6.17676162719727 > (5517) 3 > (5517) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 0.0600 -1.2600 0.0000 C 0 0 0 0 0 0 -0.7800 -0.7800 0.0000 C 0 0 0 0 0 0 -1.6200 -1.2600 0.0000 C 0 0 0 0 0 0 -1.6200 -2.2300 0.0000 C 0 0 0 0 0 0 -2.4500 -2.7100 0.0000 C 0 0 0 0 0 0 -3.2900 -2.2300 0.0000 C 0 0 0 0 0 0 -3.2900 -1.2600 0.0000 C 0 0 0 0 0 0 -2.4500 -0.7800 0.0000 C 0 0 0 0 0 0 -2.4500 0.1900 0.0000 O 0 0 0 0 0 0 -3.7800 -3.0700 0.0000 C 0 0 0 0 0 0 -4.2500 -2.3700 0.0000 C 0 0 0 0 0 0 -0.7800 -2.7100 0.0000 N 0 0 0 0 0 0 0.0600 -2.2300 0.0000 C 0 0 0 0 0 0 0.9000 -2.7200 0.0000 C 0 0 0 0 0 0 -0.8000 1.1400 0.0000 C 0 0 0 0 0 0 0.0400 1.6200 0.0000 C 0 0 0 0 0 0 0.0400 2.5900 0.0000 C 0 0 0 0 0 0 -0.8000 3.0700 0.0000 C 0 0 0 0 0 0 -1.6300 2.5900 0.0000 C 0 0 0 0 0 0 -1.6300 1.6200 0.0000 C 0 0 0 0 0 0 0.8900 1.1400 0.0000 Cl 0 0 0 0 0 0 0.9000 -0.7700 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 O 0 0 0 0 0 0 2.5700 -0.7700 0.0000 C 0 0 0 0 0 0 3.4100 -1.2500 0.0000 C 0 0 0 0 0 0 4.2500 -0.7600 0.0000 C 0 0 0 0 0 0 0.8900 0.1700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 22 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 10 1 0 6 11 1 0 7 8 1 0 8 9 2 0 12 13 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 21 1 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 1 0 22 27 2 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > (5518) ST013204 > (5518) C22H26ClNO3 > (5518) 387.906066894531 > (5518) > (5518) 69 > (5518) F > (5518) 11 > (5518) MyriaScreenII > (5518) http://myriascreen.com/ > (5518) C=1(C(C=2C(CC(CC2NC1C)(C)C)=O)c1c(Cl)cccc1)C(=O)OCCC > (5518) propyl 4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline- 3-carboxylate > (5518) 4 > (5518) 3 > (5518) 5 > (5518) -5.61167144775391 > (5518) 6.29608297348022 > (5518) 3 > (5518) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -0.4200 -1.2800 0.0000 C 0 0 0 0 0 0 -1.2700 -0.8200 0.0000 C 0 0 0 0 0 0 -2.1100 -1.2800 0.0000 C 0 0 0 0 0 0 -2.1100 -2.2500 0.0000 C 0 0 0 0 0 0 -2.9200 -2.7200 0.0000 C 0 0 0 0 0 0 -3.7600 -2.2500 0.0000 C 0 0 0 0 0 0 -3.7600 -1.2800 0.0000 C 0 0 0 0 0 0 -2.9200 -0.8200 0.0000 C 0 0 0 0 0 0 -2.9200 0.1600 0.0000 O 0 0 0 0 0 0 -4.4400 -2.8200 0.0000 C 0 0 0 0 0 0 -4.7800 -2.3600 0.0000 C 0 0 0 0 0 0 -1.2700 -2.7200 0.0000 N 0 0 0 0 0 0 -0.4200 -2.2500 0.0000 C 0 0 0 0 0 0 0.4100 -2.7400 0.0000 C 0 0 0 0 0 0 -1.2700 0.8700 0.0000 C 0 0 0 0 0 0 -0.4400 1.3600 0.0000 C 0 0 0 0 0 0 -0.4400 2.3100 0.0000 C 0 0 0 0 0 0 -1.2700 2.8200 0.0000 C 0 0 0 0 0 0 -2.1400 2.3100 0.0000 C 0 0 0 0 0 0 -2.1400 1.3600 0.0000 C 0 0 0 0 0 0 0.4400 2.8200 0.0000 Cl 0 0 0 0 0 0 0.4400 0.8700 0.0000 Cl 0 0 0 0 0 0 0.4100 -0.7900 0.0000 C 0 0 0 0 0 0 1.2400 -1.2500 0.0000 O 0 0 0 0 0 0 0.3800 0.1900 0.0000 O 0 0 0 0 0 0 1.2500 0.7200 0.0000 C 0 0 0 0 0 0 2.1500 0.2200 0.0000 C 0 0 0 0 0 0 3.0200 0.7500 0.0000 C 0 0 0 0 0 0 3.9100 0.2600 0.0000 C 0 0 0 0 0 0 3.9200 -0.7600 0.0000 C 0 0 0 0 0 0 3.0600 -1.2900 0.0000 C 0 0 0 0 0 0 2.1600 -0.8000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 23 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 10 1 0 6 11 1 0 7 8 1 0 8 9 2 0 12 13 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 22 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 32 2 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 M END > (5519) ST013230 > (5519) C26H25Cl2NO3 > (5519) 470.394836425781 > (5519) > (5519) 69 > (5519) G > (5519) 11 > (5519) MyriaScreenII > (5519) http://myriascreen.com/ > (5519) C=1(C(C=2C(CC(CC2NC1C)(C)C)=O)c1c(c(Cl)ccc1)Cl)C(OCc1ccccc1)=O > (5519) phenylmethyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydro quinoline-3-carboxylate > (5519) 4 > (5519) 3 > (5519) 4 > (5519) -6.39634561538696 > (5519) 7.78960514068604 > (5519) 3 > (5519) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 0.0200 -1.2800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.8200 0.0000 C 0 0 0 0 0 0 -1.6700 -1.2800 0.0000 C 0 0 0 0 0 0 -1.6700 -2.2500 0.0000 C 0 0 0 0 0 0 -2.4900 -2.7200 0.0000 C 0 0 0 0 0 0 -3.3300 -2.2500 0.0000 C 0 0 0 0 0 0 -3.3300 -1.2800 0.0000 C 0 0 0 0 0 0 -2.4900 -0.8200 0.0000 C 0 0 0 0 0 0 -2.4900 0.1600 0.0000 O 0 0 0 0 0 0 -4.3400 -2.3600 0.0000 C 0 0 0 0 0 0 -4.0000 -2.8300 0.0000 C 0 0 0 0 0 0 -0.8300 -2.7200 0.0000 N 0 0 0 0 0 0 0.0200 -2.2500 0.0000 C 0 0 0 0 0 0 0.8500 -2.7400 0.0000 C 0 0 0 0 0 0 -0.8300 0.8800 0.0000 C 0 0 0 0 0 0 0.0000 1.3700 0.0000 C 0 0 0 0 0 0 0.0000 2.3200 0.0000 C 0 0 0 0 0 0 -0.8300 2.8300 0.0000 C 0 0 0 0 0 0 -1.7000 2.3200 0.0000 C 0 0 0 0 0 0 -1.7000 1.3700 0.0000 C 0 0 0 0 0 0 0.8900 0.8800 0.0000 Cl 0 0 0 0 0 0 0.8500 -0.7900 0.0000 C 0 0 0 0 0 0 1.6900 -1.2500 0.0000 O 0 0 0 0 0 0 0.8400 0.1900 0.0000 O 0 0 0 0 0 0 1.7100 0.7100 0.0000 C 0 0 0 0 0 0 2.6000 0.2200 0.0000 C 0 0 0 0 0 0 3.4800 0.7400 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 2.5700 2.2500 0.0000 C 0 0 0 0 0 0 1.6900 1.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 22 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 10 1 0 6 11 1 0 7 8 1 0 8 9 2 0 12 13 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 21 1 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 25 30 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (5520) ST013235 > (5520) C25H30ClNO3 > (5520) 427.970825195313 > (5520) > (5520) 69 > (5520) H > (5520) 11 > (5520) MyriaScreenII > (5520) http://myriascreen.com/ > (5520) C=1(C(C=2C(CC(CC2NC1C)(C)C)=O)c1c(Cl)cccc1)C(OC1CCCCC1)=O > (5520) cyclohexyl 4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinol ine-3-carboxylate > (5520) 4 > (5520) 3 > (5520) 4 > (5520) -6.16684436798096 > (5520) 7.43739557266235 > (5520) 3 > (5520) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.6400 0.0000 0.0000 C 0 0 0 0 0 0 -1.6400 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 -1.4200 0.0000 N 0 0 0 0 0 0 0.0000 -0.9500 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.8200 0.4700 0.0000 C 0 0 0 0 0 0 1.6400 0.0000 0.0000 C 0 0 0 0 0 0 1.6400 -0.9500 0.0000 C 0 0 0 0 0 0 0.8200 -1.4200 0.0000 C 0 0 0 0 0 0 0.8200 -2.3700 0.0000 C 0 0 0 0 0 0 0.3300 -2.6600 0.0000 N 0 0 0 0 0 0 2.4600 -1.4200 0.0000 C 0 0 0 0 0 0 3.2900 -0.9500 0.0000 C 0 0 0 0 0 0 2.4600 -2.3700 0.0000 C 0 0 0 0 0 0 0.8200 1.4200 0.0000 N 0 0 0 0 0 0 1.6400 1.9000 0.0000 C 0 0 0 0 0 0 1.6400 2.8500 0.0000 N 0 0 0 0 0 0 0.0000 2.8500 0.0000 C 0 0 0 0 0 0 0.0000 1.9000 0.0000 C 0 0 0 0 0 0 2.4600 1.4200 0.0000 C 0 0 0 0 0 0 -2.4600 -1.4200 0.0000 C 0 0 0 0 0 0 -3.2900 -0.9500 0.0000 C 0 0 0 0 0 0 -3.2900 0.0000 0.0000 C 0 0 0 0 0 0 -2.4600 0.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 15 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 12 13 1 0 12 14 1 0 15 16 1 0 15 19 1 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (5521) L184438 > (5521) C19H17N5 > (5521) 315.377685546875 > (5521) > (5521) 70 > (5521) A > (5521) 2 > (5521) MyriaScreenII > (5521) http://myriascreen.com/ > (5521) c12c(nc3n2c(cc(c3C#N)C(C)C)n2c(ncc2)C)cccc1 > (5521) 2-(methylethyl)-4-(2-methylimidazolyl)-5-hydropyridino[1,2-a]benzimidazolecarb onitrile > (5521) 5 > (5521) 4 > (5521) 1 > (5521) -4.9654278755188 > (5521) 4.45280838012695 > (5521) 0 > (5521) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 -1.7000 0.0000 N 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 0.0000 -3.1600 0.0000 N 0 0 0 0 0 0 2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 2.5300 0.2400 0.0000 C 0 0 0 0 0 0 3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 3.3700 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 N 0 0 0 0 0 0 1.6800 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 2.6700 0.0000 C 0 0 0 0 0 0 2.5300 3.1600 0.0000 O 0 0 0 0 0 0 3.3700 2.6700 0.0000 C 0 0 0 0 0 0 -2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 -3.3700 -1.2200 0.0000 C 0 0 0 0 0 0 -3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 16 1 0 7 8 1 0 7 13 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 13 14 1 0 14 15 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (5522) L184896 > (5522) C19H20N4O > (5522) 320.394165039063 > (5522) > (5522) 70 > (5522) B > (5522) 2 > (5522) MyriaScreenII > (5522) http://myriascreen.com/ > (5522) c12c(nc3n2c(c(c(c3C#N)C)CC=C)NCCOC)cccc1 > (5522) 4-[(2-methoxyethyl)amino]-2-methyl-3-prop-2-enyl-5-hydropyridino[1,2-a]benzimi dazolecarbonitrile > (5522) 5 > (5522) 4 > (5522) 5 > (5522) -4.87150573730469 > (5522) 4.36611270904541 > (5522) 1 > (5522) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.2600 -1.4600 0.0000 N 0 0 0 0 0 0 -2.1100 -0.9700 0.0000 N 0 0 0 0 0 0 -2.1100 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -1.4600 0.0000 N 0 0 0 0 0 0 1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 1.2600 0.0000 0.0000 N 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 1.4600 0.0000 N 0 0 0 0 0 0 1.2600 1.9500 0.0000 C 0 0 0 0 0 0 1.2600 2.9200 0.0000 C 0 0 0 0 0 0 0.4200 3.4100 0.0000 N 0 0 0 0 0 0 -0.4200 2.9200 0.0000 C 0 0 0 0 0 0 -0.4200 1.9500 0.0000 C 0 0 0 0 0 0 0.4200 4.3800 0.0000 C 0 0 0 0 0 0 -1.2600 -2.4300 0.0000 C 0 0 0 0 0 0 -0.4200 -2.9200 0.0000 C 0 0 0 0 0 0 -0.4200 -3.8900 0.0000 C 0 0 0 0 0 0 0.4200 -4.3800 0.0000 C 0 0 0 0 0 0 1.2600 -3.8900 0.0000 C 0 0 0 0 0 0 1.2600 -2.9200 0.0000 C 0 0 0 0 0 0 0.4200 -2.4300 0.0000 C 0 0 0 0 0 0 2.1100 -4.3800 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (5523) L185183 > (5523) C17H19ClN6 > (5523) 342.830993652344 > (5523) > (5523) 70 > (5523) C > (5523) 2 > (5523) MyriaScreenII > (5523) http://myriascreen.com/ > (5523) n1(ncc2c1ncnc2N1CCN(CC1)C)Cc1ccc(cc1)Cl > (5523) 1-[(4-chlorophenyl)methyl]-4-(4-methylpiperazinyl)pyrazolo[5,4-d]pyrimidine > (5523) 6 > (5523) 4 > (5523) 1 > (5523) -4.62604427337646 > (5523) 3.19451212882996 > (5523) 0 > (5523) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.1000 -0.2400 0.0000 N 0 0 0 0 0 0 -2.9400 0.2400 0.0000 N 0 0 0 0 0 0 -2.9400 1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.2100 0.0000 N 0 0 0 0 0 0 -0.4200 1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 2.6700 0.0000 N 0 0 0 0 0 0 0.4200 3.1500 0.0000 C 0 0 0 0 0 0 1.2600 2.6700 0.0000 C 0 0 0 0 0 0 2.1000 3.1500 0.0000 O 0 0 0 0 0 0 2.9400 2.6700 0.0000 C 0 0 0 0 0 0 -2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 -1.2600 -2.6700 0.0000 C 0 0 0 0 0 0 -0.4200 -3.1500 0.0000 C 0 0 0 0 0 0 0.4200 -2.6700 0.0000 C 0 0 0 0 0 0 0.4200 -1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 1.2600 -3.1500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (5524) L185213 > (5524) C15H16ClN5O > (5524) 317.77783203125 > (5524) > (5524) 70 > (5524) D > (5524) 2 > (5524) MyriaScreenII > (5524) http://myriascreen.com/ > (5524) n1(ncc2c1ncnc2NCCOC)Cc1ccc(cc1)Cl > (5524) {1-[(4-chlorophenyl)methyl]pyrazolo[4,5-e]pyrimidin-4-yl}(2-methoxyethyl)amine > (5524) 6 > (5524) 4 > (5524) 4 > (5524) -4.26324462890625 > (5524) 2.85242867469788 > (5524) 1 > (5524) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.7300 0.0000 N 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 N 0 0 0 0 0 0 -2.1000 0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 2.1800 0.0000 N 0 0 0 0 0 0 1.2600 2.6700 0.0000 C 0 0 0 0 0 0 1.2600 3.6400 0.0000 C 0 0 0 0 0 0 -0.4200 2.6700 0.0000 C 0 0 0 0 0 0 -0.4200 3.6400 0.0000 C 0 0 0 0 0 0 -1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 -2.1800 0.0000 C 0 0 0 0 0 0 -0.4200 -3.1500 0.0000 C 0 0 0 0 0 0 0.4200 -3.6400 0.0000 C 0 0 0 0 0 0 1.2600 -3.1500 0.0000 C 0 0 0 0 0 0 1.2600 -2.1800 0.0000 C 0 0 0 0 0 0 0.4200 -1.7000 0.0000 C 0 0 0 0 0 0 2.1000 -3.6400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (5525) L185248 > (5525) C16H18ClN5 > (5525) 315.805328369141 > (5525) > (5525) 70 > (5525) E > (5525) 2 > (5525) MyriaScreenII > (5525) http://myriascreen.com/ > (5525) n1(ncc2c1ncnc2N(CC)CC)Cc1ccc(cc1)Cl > (5525) {1-[(4-chlorophenyl)methyl]pyrazolo[4,5-e]pyrimidin-4-yl}diethylamine > (5525) 5 > (5525) 4 > (5525) 3 > (5525) -4.89605140686035 > (5525) 4.53477764129639 > (5525) 0 > (5525) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.0000 0.0000 N 0 0 0 0 0 0 -2.0900 0.4800 0.0000 N 0 0 0 0 0 0 -2.0900 1.4500 0.0000 C 0 0 0 0 0 0 -0.4200 1.4500 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 N 0 0 0 0 0 0 1.2500 0.4800 0.0000 C 0 0 0 0 0 0 1.2500 1.4500 0.0000 N 0 0 0 0 0 0 0.4200 1.9300 0.0000 C 0 0 0 0 0 0 0.4200 2.8900 0.0000 O 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4500 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4100 0.0000 C 0 0 0 0 0 0 0.4200 -2.8900 0.0000 C 0 0 0 0 0 0 1.2500 -2.4100 0.0000 C 0 0 0 0 0 0 1.2500 -1.4500 0.0000 C 0 0 0 0 0 0 0.4200 -0.9600 0.0000 C 0 0 0 0 0 0 2.0900 -2.8900 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (5526) L185256 > (5526) C12H9ClN4O > (5526) 260.682525634766 > (5526) > (5526) 70 > (5526) F > (5526) 2 > (5526) MyriaScreenII > (5526) http://myriascreen.com/ > (5526) n1(ncc2c1ncnc2O)Cc1ccc(cc1)Cl > (5526) 1-[(4-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-ol > (5526) 5 > (5526) 4 > (5526) 2 > (5526) -3.68554377555847 > (5526) 2.1119589805603 > (5526) 1 > (5526) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.2400 0.0000 N 0 0 0 0 0 0 -2.0900 0.2400 0.0000 N 0 0 0 0 0 0 -2.0900 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 N 0 0 0 0 0 0 0.4200 1.6900 0.0000 C 0 0 0 0 0 0 0.4200 2.6600 0.0000 N 0 0 0 0 0 0 1.2600 3.1400 0.0000 N 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -1.6900 0.0000 C 0 0 0 0 0 0 -0.4200 -2.6600 0.0000 C 0 0 0 0 0 0 0.4200 -3.1400 0.0000 C 0 0 0 0 0 0 1.2600 -2.6600 0.0000 C 0 0 0 0 0 0 1.2600 -1.6900 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 2.0900 -3.1400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (5527) L185396 > (5527) C12H11ClN6 > (5527) 274.712493896484 > (5527) > (5527) 70 > (5527) G > (5527) 2 > (5527) MyriaScreenII > (5527) http://myriascreen.com/ > (5527) n1(ncc2c1ncnc2NN)Cc1ccc(cc1)Cl > (5527) 1-[(4-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidine-4-ylhydrazine > (5527) 6 > (5527) 4 > (5527) 1 > (5527) -3.6225790977478 > (5527) 2.03050637245178 > (5527) 0 > (5527) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.5200 -0.2400 0.0000 N 0 0 0 0 0 0 -3.3700 0.2400 0.0000 N 0 0 0 0 0 0 -3.3700 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.2100 0.0000 N 0 0 0 0 0 0 -0.8400 1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 2.6700 0.0000 N 0 0 0 0 0 0 0.0000 3.1600 0.0000 C 0 0 0 0 0 0 0.8400 2.6700 0.0000 C 0 0 0 0 0 0 1.6800 3.1600 0.0000 C 0 0 0 0 0 0 2.5200 2.6700 0.0000 C 0 0 0 0 0 0 3.3700 3.1600 0.0000 C 0 0 0 0 0 0 -2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 -2.6700 0.0000 C 0 0 0 0 0 0 -0.8400 -3.1600 0.0000 C 0 0 0 0 0 0 0.0000 -2.6700 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -3.1600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (5528) L185485 > (5528) C17H20ClN5 > (5528) 329.832214355469 > (5528) > (5528) 70 > (5528) H > (5528) 2 > (5528) MyriaScreenII > (5528) http://myriascreen.com/ > (5528) n1(ncc2c1ncnc2NCCCCC)Cc1ccc(cc1)Cl > (5528) {1-[(4-chlorophenyl)methyl]pyrazolo[4,5-e]pyrimidin-4-yl}pentylamine > (5528) 5 > (5528) 4 > (5528) 5 > (5528) -5.07708692550659 > (5528) 5.19945812225342 > (5528) 0 > (5528) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.6800 -0.2400 0.0000 N 0 0 0 0 0 0 -2.5200 0.2400 0.0000 N 0 0 0 0 0 0 -2.5200 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 N 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 0.0000 2.6700 0.0000 N 0 0 0 0 0 0 0.8400 3.1500 0.0000 C 0 0 0 0 0 0 1.6800 2.6700 0.0000 C 0 0 0 0 0 0 2.5200 3.1500 0.0000 C 0 0 0 0 0 0 1.6800 1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 -1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 -2.6700 0.0000 C 0 0 0 0 0 0 -3.3600 -3.1500 0.0000 C 0 0 0 0 0 0 -4.2000 -2.6700 0.0000 C 0 0 0 0 0 0 -4.2000 -1.7000 0.0000 C 0 0 0 0 0 0 -3.3600 -1.2100 0.0000 C 0 0 0 0 0 0 -5.0400 -3.1500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (5529) L185493 > (5529) C16H18ClN5 > (5529) 315.805328369141 > (5529) > (5529) 70 > (5529) A > (5529) 3 > (5529) MyriaScreenII > (5529) http://myriascreen.com/ > (5529) n1(ncc2c1ncnc2NCC(C)C)Cc1ccc(cc1)Cl > (5529) {1-[(4-chlorophenyl)methyl]pyrazolo[4,5-e]pyrimidin-4-yl}(2-methylpropyl)amine > (5529) 5 > (5529) 4 > (5529) 3 > (5529) -4.84600687026978 > (5529) 4.70230150222778 > (5529) 0 > (5529) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.2600 -1.4600 0.0000 N 0 0 0 0 0 0 -2.1100 -0.9700 0.0000 N 0 0 0 0 0 0 -2.1100 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -1.4600 0.0000 N 0 0 0 0 0 0 1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 1.2600 0.0000 0.0000 N 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 1.4600 0.0000 N 0 0 0 0 0 0 1.2600 1.9500 0.0000 C 0 0 0 0 0 0 1.2600 2.9200 0.0000 C 0 0 0 0 0 0 0.4200 3.4100 0.0000 N 0 0 0 0 0 0 -0.4200 2.9200 0.0000 C 0 0 0 0 0 0 -0.4200 1.9500 0.0000 C 0 0 0 0 0 0 0.4200 4.3800 0.0000 C 0 0 0 0 0 0 -1.2600 -2.4300 0.0000 C 0 0 0 0 0 0 -0.4200 -2.9200 0.0000 C 0 0 0 0 0 0 -0.4200 -3.8900 0.0000 C 0 0 0 0 0 0 0.4200 -4.3800 0.0000 C 0 0 0 0 0 0 1.2600 -3.8900 0.0000 C 0 0 0 0 0 0 1.2600 -2.9200 0.0000 C 0 0 0 0 0 0 0.4200 -2.4300 0.0000 C 0 0 0 0 0 0 2.1100 -4.3800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (5530) L185515 > (5530) C18H22N6 > (5530) 322.413116455078 > (5530) > (5530) 70 > (5530) B > (5530) 3 > (5530) MyriaScreenII > (5530) http://myriascreen.com/ > (5530) n1(ncc2c1ncnc2N1CCN(CC1)C)Cc1ccc(cc1)C > (5530) 1-[(4-methylphenyl)methyl]-4-(4-methylpiperazinyl)pyrazolo[5,4-d]pyrimidine > (5530) 6 > (5530) 4 > (5530) 1 > (5530) -4.6558141708374 > (5530) 3.29529595375061 > (5530) 0 > (5530) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.7300 0.0000 N 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 N 0 0 0 0 0 0 -2.1000 0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 2.1800 0.0000 N 0 0 0 0 0 0 1.2600 2.6700 0.0000 C 0 0 0 0 0 0 1.2600 3.6400 0.0000 C 0 0 0 0 0 0 -0.4200 2.6700 0.0000 C 0 0 0 0 0 0 -0.4200 3.6400 0.0000 C 0 0 0 0 0 0 -1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 -2.1800 0.0000 C 0 0 0 0 0 0 -0.4200 -3.1500 0.0000 C 0 0 0 0 0 0 0.4200 -3.6400 0.0000 C 0 0 0 0 0 0 1.2600 -3.1500 0.0000 C 0 0 0 0 0 0 1.2600 -2.1800 0.0000 C 0 0 0 0 0 0 0.4200 -1.7000 0.0000 C 0 0 0 0 0 0 2.1000 -3.6400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (5531) L185558 > (5531) C17H21N5 > (5531) 295.387451171875 > (5531) > (5531) 70 > (5531) C > (5531) 3 > (5531) MyriaScreenII > (5531) http://myriascreen.com/ > (5531) n1(ncc2c1ncnc2N(CC)CC)Cc1ccc(cc1)C > (5531) diethyl{1-[(4-methylphenyl)methyl]pyrazolo[4,5-e]pyrimidin-4-yl}amine > (5531) 5 > (5531) 4 > (5531) 3 > (5531) -4.92582130432129 > (5531) 4.63556098937988 > (5531) 0 > (5531) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -1.2300 -0.7100 0.0000 N 0 0 0 0 0 0 -2.0500 -0.2400 0.0000 N 0 0 0 0 0 0 -2.0500 0.7100 0.0000 C 0 0 0 0 0 0 -0.4100 0.7100 0.0000 C 0 0 0 0 0 0 -0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -0.7100 0.0000 N 0 0 0 0 0 0 1.2300 -0.2400 0.0000 C 0 0 0 0 0 0 1.2300 0.7100 0.0000 N 0 0 0 0 0 0 0.4100 1.1800 0.0000 C 0 0 0 0 0 0 0.4100 2.1300 0.0000 N 0 0 0 0 0 0 1.2300 2.6000 0.0000 C 0 0 0 0 0 0 1.2300 3.5400 0.0000 C 0 0 0 0 0 0 -0.4100 3.5400 0.0000 C 0 0 0 0 0 0 -0.4100 2.6000 0.0000 C 0 0 0 0 0 0 -1.2300 -1.6500 0.0000 C 0 0 0 0 0 0 -0.4100 -2.1300 0.0000 C 0 0 0 0 0 0 -0.4100 -3.0700 0.0000 C 0 0 0 0 0 0 0.4100 -3.5400 0.0000 C 0 0 0 0 0 0 1.2300 -3.0700 0.0000 C 0 0 0 0 0 0 1.2300 -2.1300 0.0000 C 0 0 0 0 0 0 0.4100 -1.6500 0.0000 C 0 0 0 0 0 0 2.0500 -3.5400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (5532) L185639 > (5532) C17H19N5 > (5532) 293.371551513672 > (5532) > (5532) 70 > (5532) D > (5532) 3 > (5532) MyriaScreenII > (5532) http://myriascreen.com/ > (5532) n1(ncc2c1ncnc2N1CCCC1)Cc1ccc(cc1)C > (5532) 1-[(4-methylphenyl)methyl]-4-pyrrolidinylpyrazolo[5,4-d]pyrimidine > (5532) 5 > (5532) 4 > (5532) 1 > (5532) -4.82761478424072 > (5532) 4.425124168396 > (5532) 0 > (5532) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -0.4200 -1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 -2.6800 0.0000 C 0 0 0 0 0 0 0.4200 -3.1600 0.0000 O 0 0 0 0 0 0 1.2600 -2.6800 0.0000 C 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 1.2200 0.0000 C 0 0 0 0 0 0 0.4200 1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 3.1600 0.0000 O 0 0 0 0 0 0 2.1100 2.6800 0.0000 C 0 0 0 0 0 0 2.1100 1.7000 0.0000 O 0 0 0 0 0 0 2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 2.9500 -1.7000 0.0000 N 0 0 0 0 0 0 2.1100 -3.1600 0.0000 N 0 0 0 0 0 0 -1.2600 -3.1600 0.0000 C 0 0 0 0 0 0 -2.1100 -2.6800 0.0000 C 0 0 0 0 0 0 -2.1100 -1.7000 0.0000 N 0 0 0 0 0 0 -1.2600 -1.2200 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 O 0 0 0 0 0 0 -2.9500 -3.1600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 14 15 1 0 16 17 3 0 19 20 2 0 20 21 1 0 20 24 1 0 21 22 1 0 22 23 2 0 M END > (5533) L186058 > (5533) C17H13N3O4 > (5533) 323.308044433594 > (5533) > (5533) 70 > (5533) E > (5533) 3 > (5533) MyriaScreenII > (5533) http://myriascreen.com/ > (5533) c12c(OC(=C(C1c1cc3c(cc1)OCO3)C#N)N)cc([nH]c2=O)C > (5533) 4-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-amino-7-methyl-5-oxo-6-hydro-4H-pyrano[ 3,2-c]pyridine-3-carbonitrile > (5533) 7 > (5533) 4 > (5533) 1 > (5533) -3.6316089630127 > (5533) 1.47245311737061 > (5533) 4 > (5533) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -2.6700 0.0000 C 0 0 0 0 0 0 0.8400 -3.1500 0.0000 O 0 0 0 0 0 0 1.6800 -2.6700 0.0000 C 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 0.8400 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 2.6700 0.0000 S 0 0 0 0 0 0 1.6800 3.1500 0.0000 C 0 0 0 0 0 0 2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 3.3600 -1.7000 0.0000 N 0 0 0 0 0 0 2.5200 -3.1500 0.0000 N 0 0 0 0 0 0 -0.8400 -3.1500 0.0000 N 0 0 0 0 0 0 -1.6800 -2.6700 0.0000 N 0 0 0 0 0 0 -1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 -3.3600 -1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 3 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 M END > (5534) L186708 > (5534) C16H16N4OS > (5534) 312.395385742188 > (5534) > (5534) 70 > (5534) F > (5534) 3 > (5534) MyriaScreenII > (5534) http://myriascreen.com/ > (5534) c12c(OC(=C(C1c1ccc(cc1)SC)C#N)N)[nH]nc2CC > (5534) 6-amino-3-ethyl-4-(4-methylthiophenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile > (5534) 5 > (5534) 4 > (5534) 1 > (5534) -4.16460704803467 > (5534) 3.30053448677063 > (5534) 1 > (5534) 3 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 0.4200 -1.7100 0.0000 C 0 0 0 0 0 0 0.4200 -2.6800 0.0000 C 0 0 0 0 0 0 1.2700 -3.1700 0.0000 O 0 0 0 0 0 0 2.1100 -2.6800 0.0000 C 0 0 0 0 0 0 2.1100 -1.7100 0.0000 C 0 0 0 0 0 0 1.2700 -1.2200 0.0000 C 0 0 0 0 0 0 1.2700 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 1.2700 1.7100 0.0000 C 0 0 0 0 0 0 2.1100 1.2200 0.0000 C 0 0 0 0 0 0 2.1100 0.2400 0.0000 C 0 0 0 0 0 0 2.9600 -0.2400 0.0000 O 0 0 0 0 0 0 3.8000 0.2400 0.0000 C 0 0 0 0 0 0 1.2700 2.6800 0.0000 O 0 0 0 0 0 0 2.1100 3.1700 0.0000 C 0 0 0 0 0 0 -0.4200 1.7100 0.0000 O 0 0 0 0 0 0 -1.2700 1.2200 0.0000 C 0 0 0 0 0 0 2.9600 -1.2200 0.0000 C 0 0 0 0 0 0 3.8000 -1.7100 0.0000 N 0 0 0 0 0 0 2.9600 -3.1700 0.0000 N 0 0 0 0 0 0 -0.4200 -3.1700 0.0000 N 0 0 0 0 0 0 -1.2700 -2.6800 0.0000 N 0 0 0 0 0 0 -1.2700 -1.7100 0.0000 C 0 0 0 0 0 0 -2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 -2.9600 -1.7100 0.0000 C 0 0 0 0 0 0 -3.8000 -1.2200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 2 0 4 21 1 0 5 6 1 0 5 19 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 17 1 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 1 0 15 16 1 0 17 18 1 0 19 20 3 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (5535) L186716 > (5535) C19H22N4O4 > (5535) 370.408233642578 > (5535) > (5535) 70 > (5535) G > (5535) 3 > (5535) MyriaScreenII > (5535) http://myriascreen.com/ > (5535) c12c(OC(=C(C1c1cc(c(cc1OC)OC)OC)C#N)N)[nH]nc2CCC > (5535) 6-amino-3-propyl-4-(2,4,5-trimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carboni trile > (5535) 8 > (5535) 4 > (5535) 6 > (5535) -4.13915920257568 > (5535) 2.4844331741333 > (5535) 4 > (5535) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -2.9200 1.6900 0.0000 C 0 0 0 0 0 0 -2.0900 2.1700 0.0000 C 0 0 0 0 0 0 -1.2500 1.6900 0.0000 C 0 0 0 0 0 0 -1.2500 0.7200 0.0000 C 0 0 0 0 0 0 -2.0900 0.2400 0.0000 C 0 0 0 0 0 0 -2.9200 0.7200 0.0000 C 0 0 0 0 0 0 -2.0900 -0.7200 0.0000 C 0 0 0 0 0 0 -1.2500 -1.2100 0.0000 N 0 0 0 0 0 0 -0.4200 -0.7200 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2500 0.2400 0.0000 C 0 0 0 0 0 0 1.2500 -0.7200 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 S 0 0 0 0 0 0 2.0900 -1.2100 0.0000 C 0 0 0 0 0 0 2.0900 -2.1700 0.0000 C 0 0 0 0 0 0 2.9200 -0.7200 0.0000 O 0 0 0 0 0 0 2.0900 0.7200 0.0000 N 0 0 0 0 0 0 -2.9200 -1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 18 1 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 11 17 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 2 0 M END > (5536) L186821 > (5536) C14H16N2OS > (5536) 260.359924316406 > (5536) > (5536) 70 > (5536) H > (5536) 3 > (5536) MyriaScreenII > (5536) http://myriascreen.com/ > (5536) C1CCc2c(C1)c(nc1c2c(c(s1)C(C)=O)N)C > (5536) 2-acetyl-1-amino-5-methyl-6,7,8,9-tetrahydrothiopheno[2,3-c]isoquinoline > (5536) 3 > (5536) 4 > (5536) 1 > (5536) -4.20770311355591 > (5536) 3.54416275024414 > (5536) 1 > (5536) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.2600 1.7000 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 S 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 O 0 0 0 0 0 0 2.9400 0.2400 0.0000 N 0 0 0 0 0 0 3.7900 -0.2400 0.0000 C 0 0 0 0 0 0 4.6300 0.2400 0.0000 C 0 0 0 0 0 0 2.9400 1.2100 0.0000 C 0 0 0 0 0 0 3.7900 1.7000 0.0000 C 0 0 0 0 0 0 2.1000 1.7000 0.0000 N 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7900 0.2400 0.0000 C 0 0 0 0 0 0 -4.6300 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6300 -1.2100 0.0000 C 0 0 0 0 0 0 -3.7900 -1.7000 0.0000 C 0 0 0 0 0 0 -2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 18 1 0 4 5 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 2 0 7 17 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (5537) L187127 > (5537) C18H19N3OS > (5537) 325.434478759766 > (5537) > (5537) 70 > (5537) A > (5537) 4 > (5537) MyriaScreenII > (5537) http://myriascreen.com/ > (5537) c1cc(nc2c1c(c(s2)C(=O)N(CC)CC)N)c1ccccc1 > (5537) (3-amino-6-phenylthiopheno[2,3-b]pyridin-2-yl)-N,N-diethylcarboxamide > (5537) 4 > (5537) 4 > (5537) 3 > (5537) -4.84652233123779 > (5537) 4.41733741760254 > (5537) 1 > (5537) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 0.4200 -1.7100 0.0000 C 0 0 0 0 0 0 0.4200 -2.6800 0.0000 C 0 0 0 0 0 0 1.2700 -3.1700 0.0000 O 0 0 0 0 0 0 2.1100 -2.6800 0.0000 C 0 0 0 0 0 0 2.1100 -1.7100 0.0000 C 0 0 0 0 0 0 1.2700 -1.2200 0.0000 C 0 0 0 0 0 0 1.2700 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 1.2700 1.7100 0.0000 C 0 0 0 0 0 0 2.1100 1.2200 0.0000 C 0 0 0 0 0 0 2.1100 0.2400 0.0000 C 0 0 0 0 0 0 2.9600 1.7100 0.0000 O 0 0 0 0 0 0 3.8000 1.2200 0.0000 C 0 0 0 0 0 0 1.2700 2.6800 0.0000 O 0 0 0 0 0 0 2.1100 3.1700 0.0000 C 0 0 0 0 0 0 -0.4200 1.7100 0.0000 O 0 0 0 0 0 0 -1.2700 1.2200 0.0000 C 0 0 0 0 0 0 2.9600 -1.2200 0.0000 C 0 0 0 0 0 0 3.8000 -1.7100 0.0000 N 0 0 0 0 0 0 2.9600 -3.1700 0.0000 N 0 0 0 0 0 0 -0.4200 -3.1700 0.0000 N 0 0 0 0 0 0 -1.2700 -2.6800 0.0000 N 0 0 0 0 0 0 -1.2700 -1.7100 0.0000 C 0 0 0 0 0 0 -2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 -2.9600 -1.7100 0.0000 C 0 0 0 0 0 0 -3.8000 -1.2200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 2 0 4 21 1 0 5 6 1 0 5 19 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 17 1 0 10 11 1 0 10 15 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 16 1 0 17 18 1 0 19 20 3 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (5538) L187178 > (5538) C19H22N4O4 > (5538) 370.408233642578 > (5538) > (5538) 70 > (5538) B > (5538) 4 > (5538) MyriaScreenII > (5538) http://myriascreen.com/ > (5538) c12c(OC(=C(C1c1cc(c(c(c1)OC)OC)OC)C#N)N)[nH]nc2CCC > (5538) 6-amino-3-propyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carboni trile > (5538) 8 > (5538) 4 > (5538) 4 > (5538) -4.15248441696167 > (5538) 2.56074666976929 > (5538) 4 > (5538) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.4100 -0.9400 0.0000 C 0 0 0 0 0 0 0.4100 -1.8700 0.0000 C 0 0 0 0 0 0 1.2200 -2.3400 0.0000 O 0 0 0 0 0 0 2.0300 -1.8700 0.0000 C 0 0 0 0 0 0 2.0300 -0.9400 0.0000 C 0 0 0 0 0 0 1.2200 -0.4700 0.0000 C 0 0 0 0 0 0 1.2200 0.4700 0.0000 C 0 0 0 0 0 0 0.4100 0.9400 0.0000 C 0 0 0 0 0 0 1.2200 2.3400 0.0000 C 0 0 0 0 0 0 2.0300 1.8800 0.0000 C 0 0 0 0 0 0 2.0300 0.9400 0.0000 O 0 0 0 0 0 0 2.8400 -0.4700 0.0000 C 0 0 0 0 0 0 3.6500 -0.9400 0.0000 N 0 0 0 0 0 0 2.8400 -2.3400 0.0000 N 0 0 0 0 0 0 -0.4100 -2.3400 0.0000 N 0 0 0 0 0 0 -1.2200 -1.8800 0.0000 N 0 0 0 0 0 0 -1.2200 -0.9400 0.0000 C 0 0 0 0 0 0 -2.0300 -0.4700 0.0000 C 0 0 0 0 0 0 -2.8400 -0.9400 0.0000 C 0 0 0 0 0 0 -3.6500 -0.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 2 0 4 14 1 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 3 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (5539) L187194 > (5539) C14H14N4O2 > (5539) 270.290924072266 > (5539) > (5539) 70 > (5539) C > (5539) 4 > (5539) MyriaScreenII > (5539) http://myriascreen.com/ > (5539) c12c(OC(=C(C1c1ccco1)C#N)N)[nH]nc2CCC > (5539) 6-amino-4-(2-furyl)-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile > (5539) 6 > (5539) 4 > (5539) 3 > (5539) -3.57022714614868 > (5539) 2.1014769077301 > (5539) 2 > (5539) 3 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -0.4200 -1.7100 0.0000 C 0 0 0 0 0 0 -0.4200 -2.6900 0.0000 C 0 0 0 0 0 0 0.4200 -3.1800 0.0000 O 0 0 0 0 0 0 1.2700 -2.6900 0.0000 C 0 0 0 0 0 0 1.2700 -1.7100 0.0000 C 0 0 0 0 0 0 0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 0.4200 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 1.2200 0.0000 C 0 0 0 0 0 0 0.4200 1.7100 0.0000 C 0 0 0 0 0 0 1.2700 1.2200 0.0000 C 0 0 0 0 0 0 1.2700 0.2400 0.0000 C 0 0 0 0 0 0 2.1200 1.7100 0.0000 O 0 0 0 0 0 0 2.9700 1.2200 0.0000 C 0 0 0 0 0 0 3.8200 1.7100 0.0000 C 0 0 0 0 0 0 0.4200 2.6900 0.0000 O 0 0 0 0 0 0 -0.4200 3.1800 0.0000 C 0 0 0 0 0 0 -1.2700 2.6900 0.0000 C 0 0 0 0 0 0 -2.1200 3.1800 0.0000 C 0 0 0 0 0 0 -2.9700 2.6900 0.0000 C 0 0 0 0 0 0 -2.9700 1.7100 0.0000 C 0 0 0 0 0 0 -2.1200 1.2200 0.0000 C 0 0 0 0 0 0 -1.2700 1.7100 0.0000 C 0 0 0 0 0 0 -3.8200 1.2200 0.0000 C 0 0 0 0 0 0 2.1200 -1.2200 0.0000 C 0 0 0 0 0 0 2.9700 -1.7100 0.0000 N 0 0 0 0 0 0 2.1200 -3.1800 0.0000 N 0 0 0 0 0 0 -1.2700 -3.1800 0.0000 N 0 0 0 0 0 0 -2.1200 -2.6900 0.0000 N 0 0 0 0 0 0 -2.1200 -1.7100 0.0000 C 0 0 0 0 0 0 -2.9700 -1.2200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 30 1 0 2 3 1 0 2 28 1 0 3 4 1 0 4 5 2 0 4 27 1 0 5 6 1 0 5 25 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 16 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 25 26 3 0 28 29 1 0 29 30 2 0 30 31 1 0 M END > (5540) L187518 > (5540) C24H24N4O3 > (5540) 416.479705810547 > (5540) > (5540) 70 > (5540) D > (5540) 4 > (5540) MyriaScreenII > (5540) http://myriascreen.com/ > (5540) c12c(OC(=C(C1c1ccc(c(c1)OCC)OCc1ccc(cc1)C)C#N)N)[nH]nc2C > (5540) 6-amino-4-{3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl}-3-methyl-4H-pyrano[3,2- d]pyrazole-5-carbonitrile > (5540) 7 > (5540) 4 > (5540) 5 > (5540) -5.12991762161255 > (5540) 4.7742166519165 > (5540) 3 > (5540) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.4100 0.4800 0.0000 C 0 0 0 0 0 0 0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 1.2400 -0.9500 0.0000 O 0 0 0 0 0 0 2.0600 -0.4800 0.0000 C 0 0 0 0 0 0 2.0600 0.4800 0.0000 C 0 0 0 0 0 0 1.2400 0.9500 0.0000 C 0 0 0 0 0 0 1.2400 1.9000 0.0000 C 0 0 0 0 0 0 0.4100 2.3800 0.0000 C 0 0 0 0 0 0 1.2400 3.8100 0.0000 C 0 0 0 0 0 0 2.0600 3.3300 0.0000 C 0 0 0 0 0 0 2.0600 2.3800 0.0000 S 0 0 0 0 0 0 2.8900 0.9500 0.0000 C 0 0 0 0 0 0 3.7100 0.4800 0.0000 N 0 0 0 0 0 0 2.8900 -0.9500 0.0000 N 0 0 0 0 0 0 -0.4100 -0.9500 0.0000 N 0 0 0 0 0 0 -1.2400 -0.4800 0.0000 N 0 0 0 0 0 0 -1.2400 0.4800 0.0000 C 0 0 0 0 0 0 -2.0600 0.9500 0.0000 C 0 0 0 0 0 0 -2.8900 0.4800 0.0000 C 0 0 0 0 0 0 -3.7100 0.9500 0.0000 C 0 0 0 0 0 0 -0.4100 -1.9000 0.0000 C 0 0 0 0 0 0 -1.2400 -2.3800 0.0000 C 0 0 0 0 0 0 -1.2400 -3.3300 0.0000 C 0 0 0 0 0 0 -0.4100 -3.8100 0.0000 C 0 0 0 0 0 0 0.4100 -3.3300 0.0000 C 0 0 0 0 0 0 0.4100 -2.3800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 2 0 4 14 1 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 3 0 15 16 1 0 15 21 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (5541) L187607 > (5541) C20H18N4OS > (5541) 362.455291748047 > (5541) > (5541) 70 > (5541) E > (5541) 4 > (5541) MyriaScreenII > (5541) http://myriascreen.com/ > (5541) c12c(OC(=C(C1c1cccs1)C#N)N)n(nc2CCC)c1ccccc1 > (5541) 6-amino-1-phenyl-3-propyl-4-(2-thienyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitril e > (5541) 5 > (5541) 4 > (5541) 3 > (5541) -5.06807994842529 > (5541) 4.92773151397705 > (5541) 1 > (5541) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 0.4200 -1.7100 0.0000 C 0 0 0 0 0 0 0.4200 -2.6900 0.0000 C 0 0 0 0 0 0 1.2700 -3.1700 0.0000 O 0 0 0 0 0 0 2.1100 -2.6900 0.0000 C 0 0 0 0 0 0 2.1100 -1.7100 0.0000 C 0 0 0 0 0 0 1.2700 -1.2200 0.0000 C 0 0 0 0 0 0 1.2700 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 1.2700 1.7100 0.0000 C 0 0 0 0 0 0 2.1200 1.2200 0.0000 C 0 0 0 0 0 0 2.1200 0.2400 0.0000 C 0 0 0 0 0 0 2.9600 -0.2400 0.0000 O 0 0 0 0 0 0 3.8100 0.2400 0.0000 C 0 0 0 0 0 0 1.2700 2.6900 0.0000 O 0 0 0 0 0 0 0.4200 3.1700 0.0000 C 0 0 0 0 0 0 2.9600 -1.2200 0.0000 C 0 0 0 0 0 0 3.8100 -1.7100 0.0000 N 0 0 0 0 0 0 2.9600 -3.1700 0.0000 N 0 0 0 0 0 0 -0.4200 -3.1700 0.0000 N 0 0 0 0 0 0 -1.2700 -2.6900 0.0000 N 0 0 0 0 0 0 -1.2700 -1.7100 0.0000 C 0 0 0 0 0 0 -2.1200 -1.2200 0.0000 C 0 0 0 0 0 0 -2.9600 -1.7100 0.0000 C 0 0 0 0 0 0 -3.8100 -1.2200 0.0000 C 0 0 0 0 0 0 -3.8100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9600 0.2400 0.0000 C 0 0 0 0 0 0 -2.1200 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 1 0 15 16 1 0 17 18 3 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (5542) L187658 > (5542) C21H18N4O3 > (5542) 374.399078369141 > (5542) > (5542) 70 > (5542) F > (5542) 4 > (5542) MyriaScreenII > (5542) http://myriascreen.com/ > (5542) c12c(OC(=C(C1c1ccc(cc1OC)OC)C#N)N)[nH]nc2c1ccccc1 > (5542) 6-amino-4-(2,4-dimethoxyphenyl)-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitri le > (5542) 7 > (5542) 4 > (5542) 3 > (5542) -4.54765367507935 > (5542) 3.6158709526062 > (5542) 3 > (5542) 3 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 1.2700 -1.7100 0.0000 O 0 0 0 0 0 0 2.1200 -1.2200 0.0000 C 0 0 0 0 0 0 2.1200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2700 0.2500 0.0000 C 0 0 0 0 0 0 1.2700 1.2200 0.0000 C 0 0 0 0 0 0 0.4200 1.7100 0.0000 C 0 0 0 0 0 0 0.4200 2.6900 0.0000 C 0 0 0 0 0 0 1.2700 3.1800 0.0000 C 0 0 0 0 0 0 2.1200 2.6900 0.0000 C 0 0 0 0 0 0 2.1200 1.7100 0.0000 C 0 0 0 0 0 0 1.2700 4.1700 0.0000 O 0 0 0 0 0 0 0.4200 4.6600 0.0000 C 0 0 0 0 0 0 2.9700 0.2500 0.0000 C 0 0 0 0 0 0 3.8200 -0.2400 0.0000 N 0 0 0 0 0 0 2.9700 -1.7100 0.0000 N 0 0 0 0 0 0 -0.4200 -1.7100 0.0000 N 0 0 0 0 0 0 -1.2700 -1.2200 0.0000 N 0 0 0 0 0 0 -1.2700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1200 0.2500 0.0000 C 0 0 0 0 0 0 -2.9700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.8200 0.2500 0.0000 C 0 0 0 0 0 0 -3.8200 1.2300 0.0000 C 0 0 0 0 0 0 -2.9700 1.7200 0.0000 C 0 0 0 0 0 0 -2.1200 1.2300 0.0000 C 0 0 0 0 0 0 -0.4200 -2.6900 0.0000 C 0 0 0 0 0 0 -1.2700 -3.1800 0.0000 C 0 0 0 0 0 0 -1.2700 -4.1700 0.0000 C 0 0 0 0 0 0 -0.4200 -4.6600 0.0000 C 0 0 0 0 0 0 0.4200 -4.1700 0.0000 C 0 0 0 0 0 0 0.4200 -3.1800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 3 0 18 19 1 0 18 27 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 27 28 2 0 27 32 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 M END > (5543) L187666 > (5543) C26H20N4O2 > (5543) 420.470550537109 > (5543) > (5543) 70 > (5543) G > (5543) 4 > (5543) MyriaScreenII > (5543) http://myriascreen.com/ > (5543) c12c(OC(=C(C1c1ccc(cc1)OC)C#N)N)n(nc2c1ccccc1)c1ccccc1 > (5543) 6-amino-4-(4-methoxyphenyl)-1,3-diphenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitri le > (5543) 6 > (5543) 4 > (5543) 0 > (5543) -5.69647169113159 > (5543) 5.93106746673584 > (5543) 2 > (5543) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -2.4600 1.8900 0.0000 C 0 0 0 0 0 0 -1.6400 2.3700 0.0000 C 0 0 0 0 0 0 -0.8200 1.8900 0.0000 N 0 0 0 0 0 0 -0.8200 0.9500 0.0000 C 0 0 0 0 0 0 -1.6400 0.4700 0.0000 N 0 0 0 0 0 0 0.0000 0.4700 0.0000 C 0 0 0 0 0 0 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 1.6400 -0.4700 0.0000 N 0 0 0 0 0 0 1.6400 0.4700 0.0000 C 0 0 0 0 0 0 0.8200 0.9500 0.0000 S 0 0 0 0 0 0 2.4600 0.9500 0.0000 S 0 0 0 0 0 0 2.4600 -0.9500 0.0000 C 0 0 0 0 0 0 3.2800 -0.4700 0.0000 C 0 0 0 0 0 0 4.1000 -0.9500 0.0000 C 0 0 0 0 0 0 4.1000 -1.8900 0.0000 C 0 0 0 0 0 0 3.2800 -2.3700 0.0000 C 0 0 0 0 0 0 2.4600 -1.8900 0.0000 C 0 0 0 0 0 0 -0.8200 -0.9500 0.0000 N 0 0 0 0 0 0 0.0000 2.3700 0.0000 C 0 0 0 0 0 0 -1.6400 3.3100 0.0000 C 0 0 0 0 0 0 -2.4600 3.7900 0.0000 C 0 0 0 0 0 0 -3.2800 3.3100 0.0000 C 0 0 0 0 0 0 -3.2800 2.3700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 19 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 7 18 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (5544) L188972 > (5544) C17H14N4S2 > (5544) 338.457122802734 > (5544) > (5544) 70 > (5544) H > (5544) 4 > (5544) MyriaScreenII > (5544) http://myriascreen.com/ > (5544) c12c(n(c(n2)c2c(n(c(s2)=S)c2ccccc2)N)C)cccc1 > (5544) 4-amino-5-(1-methylbenzimidazol-2-yl)-3-phenyl-1,3-thiazoline-2-thione > (5544) 4 > (5544) 4 > (5544) 1 > (5544) -4.90903377532959 > (5544) 4.50924921035767 > (5544) 0 > (5544) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 N 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -2.1800 0.0000 O 0 0 0 0 0 0 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 2.5100 0.2400 0.0000 N 0 0 0 0 0 0 2.5100 -0.7300 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 S 0 0 0 0 0 0 3.3500 -1.2100 0.0000 S 0 0 0 0 0 0 3.3500 0.7300 0.0000 C 0 0 0 0 0 0 4.1900 0.2400 0.0000 C 0 0 0 0 0 0 5.0300 0.7300 0.0000 C 0 0 0 0 0 0 5.0300 1.6900 0.0000 C 0 0 0 0 0 0 4.1900 2.1800 0.0000 C 0 0 0 0 0 0 3.3500 1.6900 0.0000 C 0 0 0 0 0 0 0.0000 0.7300 0.0000 N 0 0 0 0 0 0 -2.5100 -0.7300 0.0000 C 0 0 0 0 0 0 -3.3500 -1.2100 0.0000 C 0 0 0 0 0 0 -4.1900 -0.7300 0.0000 O 0 0 0 0 0 0 -5.0300 -1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 5 9 1 0 6 7 1 0 6 17 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (5545) L188999 > (5545) C14H17N3O2S2 > (5545) 323.440002441406 > (5545) > (5545) 70 > (5545) A > (5545) 5 > (5545) MyriaScreenII > (5545) http://myriascreen.com/ > (5545) C(NC(=O)c1c(n(c(s1)=S)c1ccccc1)N)CCOC > (5545) (4-amino-3-phenyl-2-thioxo(1,3-thiazolin-5-yl))-N-(3-methoxypropyl)carboxamide > (5545) 5 > (5545) 4 > (5545) 5 > (5545) -3.7977888584137 > (5545) 1.62593567371368 > (5545) 2 > (5545) 3 $$$$ 12131116032D http://www.chemnavigator.com 27 31 0 0 0 0 0 0 0 0999 V2000 -2.0200 -0.2300 0.0000 C 0 0 0 0 0 0 -1.2100 0.2300 0.0000 C 0 0 0 0 0 0 -0.4000 -0.2300 0.0000 S 0 0 0 0 0 0 0.4000 0.2300 0.0000 C 0 0 0 0 0 0 0.4000 1.1700 0.0000 N 0 0 0 0 0 0 -1.2100 1.1700 0.0000 C 0 0 0 0 0 0 -2.0200 1.6300 0.0000 O 0 0 0 0 0 0 1.2100 1.6300 0.0000 C 0 0 0 0 0 0 2.0200 1.1700 0.0000 C 0 0 0 0 0 0 2.0200 0.2300 0.0000 C 0 0 0 0 0 0 2.8300 -0.2300 0.0000 C 0 0 0 0 0 0 3.6400 0.2300 0.0000 C 0 0 0 0 0 0 3.6400 1.1700 0.0000 C 0 0 0 0 0 0 2.8300 1.6300 0.0000 C 0 0 0 0 0 0 5.2600 1.1700 0.0000 O 0 0 0 0 0 0 5.2600 0.2300 0.0000 C 0 0 0 0 0 0 4.4500 -0.2300 0.0000 O 0 0 0 0 0 0 1.2100 -0.2300 0.0000 S 0 0 0 0 0 0 -3.6400 -0.2300 0.0000 C 0 0 0 0 0 0 -3.6400 -1.1700 0.0000 C 0 0 0 0 0 0 -2.8300 -1.6300 0.0000 N 0 0 0 0 0 0 -2.0200 -1.1700 0.0000 C 0 0 0 0 0 0 -1.2100 -1.6300 0.0000 O 0 0 0 0 0 0 -4.4500 -1.6300 0.0000 C 0 0 0 0 0 0 -5.2600 -1.1700 0.0000 C 0 0 0 0 0 0 -5.2600 -0.2300 0.0000 C 0 0 0 0 0 0 -4.4500 0.2300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 19 1 0 1 22 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 1 0 4 18 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 19 20 2 0 19 27 1 0 20 21 1 0 20 24 1 0 21 22 1 0 22 23 2 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (5546) L189294 > (5546) C19H12N2O4S2 > (5546) 396.447357177734 > (5546) > (5546) 70 > (5546) B > (5546) 5 > (5546) MyriaScreenII > (5546) http://myriascreen.com/ > (5546) C1(=C2\SC(N(C2=O)Cc2ccc3c(c2)OCO3)=S)/c2c(NC1=O)cccc2 > (5546) 3-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)-5-(2-oxo(1H-benzo[d]azolin-3-yliden e))-2-thioxo-1,3-thiazolidin-4-one > (5546) 6 > (5546) 4 > (5546) 2 > (5546) -4.36905717849731 > (5546) 2.51929521560669 > (5546) 4 > (5546) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8400 -1.2100 0.0000 S 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 -0.0100 -0.7300 0.0000 C 0 0 0 0 0 0 0.8300 -1.2100 0.0000 S 0 0 0 0 0 0 0.8400 0.7300 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 2.5100 0.7300 0.0000 C 0 0 0 0 0 0 2.5100 1.6900 0.0000 C 0 0 0 0 0 0 1.6800 2.1800 0.0000 C 0 0 0 0 0 0 0.8400 1.6900 0.0000 C 0 0 0 0 0 0 3.3500 2.1800 0.0000 O 0 0 0 0 0 0 4.1900 1.6900 0.0000 C 0 0 0 0 0 0 5.0300 2.1800 0.0000 C 0 0 0 0 0 0 -2.5100 0.7300 0.0000 N 0 0 0 0 0 0 -2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 -3.3500 -0.7300 0.0000 N 0 0 0 0 0 0 -4.1900 -1.2100 0.0000 C 0 0 0 0 0 0 -5.0300 -0.7300 0.0000 C 0 0 0 0 0 0 -2.5200 -2.1800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 17 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 14 15 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 1 0 M END > (5547) L190373 > (5547) C14H17N3O2S2 > (5547) 323.440002441406 > (5547) > (5547) 70 > (5547) C > (5547) 5 > (5547) MyriaScreenII > (5547) http://myriascreen.com/ > (5547) s1c(c(n(c1=S)c1ccc(cc1)OCC)N)C(NCC)=O > (5547) [4-amino-3-(4-ethoxyphenyl)-2-thioxo(1,3-thiazolin-5-yl)]-N-ethylcarboxamide > (5547) 5 > (5547) 4 > (5547) 3 > (5547) -3.99283218383789 > (5547) 2.34040641784668 > (5547) 2 > (5547) 3 $$$$ 12131116032D http://www.chemnavigator.com 33 35 0 0 0 0 0 0 0 0999 V2000 -2.5100 0.3800 0.0000 N 0 0 0 0 0 0 -1.6700 0.8700 0.0000 C 0 0 0 0 0 0 -1.6700 1.8500 0.0000 C 0 0 0 0 0 0 -3.3600 1.8500 0.0000 C 0 0 0 0 0 0 -3.3600 0.8700 0.0000 C 0 0 0 0 0 0 -4.2100 0.3700 0.0000 O 0 0 0 0 0 0 -4.2100 2.3300 0.0000 O 0 0 0 0 0 0 -1.1800 2.6900 0.0000 C 0 0 0 0 0 0 -1.6700 3.5400 0.0000 O 0 0 0 0 0 0 -0.2000 2.6900 0.0000 C 0 0 0 0 0 0 0.2900 3.5400 0.0000 C 0 0 0 0 0 0 1.2700 3.5400 0.0000 C 0 0 0 0 0 0 1.7600 2.6900 0.0000 C 0 0 0 0 0 0 1.2700 1.8500 0.0000 C 0 0 0 0 0 0 0.2900 1.8500 0.0000 C 0 0 0 0 0 0 2.7400 2.6900 0.0000 S 0 0 0 0 0 0 3.2300 3.5400 0.0000 O 0 0 0 0 0 0 2.2500 1.8500 0.0000 O 0 0 0 0 0 0 3.2300 1.8500 0.0000 N 0 0 0 0 0 0 2.7400 1.0000 0.0000 C 0 0 0 0 0 0 4.2100 1.8500 0.0000 C 0 0 0 0 0 0 -0.8200 0.3800 0.0000 C 0 0 0 0 0 0 0.0300 0.8700 0.0000 C 0 0 0 0 0 0 0.8800 0.3800 0.0000 C 0 0 0 0 0 0 0.8800 -0.6000 0.0000 C 0 0 0 0 0 0 0.0300 -1.0900 0.0000 C 0 0 0 0 0 0 -0.8200 -0.6000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0900 0.0000 Cl 0 0 0 0 0 0 -2.5200 -0.6000 0.0000 C 0 0 0 0 0 0 -1.6700 -1.1000 0.0000 C 0 0 0 0 0 0 -1.6700 -2.0700 0.0000 C 0 0 0 0 0 0 -2.5200 -2.5600 0.0000 O 0 0 0 0 0 0 -2.5200 -3.5400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 29 1 0 2 3 1 0 2 22 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 2 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 1 0 19 21 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 28 1 0 26 27 2 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 M END > (5548) L190543 > (5548) C23H25ClN2O6S > (5548) 492.980072021484 > (5548) > (5548) 70 > (5548) D > (5548) 5 > (5548) MyriaScreenII > (5548) http://myriascreen.com/ > (5548) N1(C(C(=C(C1=O)O)C(=O)c1ccc(cc1)S(=O)(=O)N(C)C)c1ccc(cc1)Cl)CCCOC > (5548) 4-({4-[(dimethylamino)sulfonyl]phenyl}carbonyl)-5-(4-chlorophenyl)-3-hydroxy-1 -(3-methoxypropyl)-3-pyrrolin-2-one > (5548) 8 > (5548) 4 > (5548) 6 > (5548) -4.98893117904663 > (5548) 2.73361992835999 > (5548) 6 > (5548) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.4200 -1.2100 0.0000 S 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 N 0 0 0 0 0 0 1.2500 -0.7300 0.0000 C 0 0 0 0 0 0 2.0900 -1.2100 0.0000 S 0 0 0 0 0 0 2.1000 0.7300 0.0000 C 0 0 0 0 0 0 2.9400 0.2400 0.0000 C 0 0 0 0 0 0 3.7800 0.7300 0.0000 C 0 0 0 0 0 0 3.7800 1.7000 0.0000 C 0 0 0 0 0 0 2.9400 2.1800 0.0000 C 0 0 0 0 0 0 2.1000 1.7000 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 N 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -0.7300 0.0000 N 0 0 0 0 0 0 -2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 -3.7800 -0.7300 0.0000 C 0 0 0 0 0 0 -3.7800 0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -2.1800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 13 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 14 21 2 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (5549) L190772 > (5549) C15H17N3OS2 > (5549) 319.451599121094 > (5549) > (5549) 70 > (5549) E > (5549) 5 > (5549) MyriaScreenII > (5549) http://myriascreen.com/ > (5549) s1c(c(n(c1=S)c1ccccc1)N)C(N1CCCCC1)=O > (5549) 4-amino-3-phenyl-2-thioxo(1,3-thiazolin-5-yl) piperidyl ketone > (5549) 4 > (5549) 4 > (5549) 1 > (5549) -4.34334421157837 > (5549) 3.15055561065674 > (5549) 1 > (5549) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.4200 -1.2100 0.0000 S 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 N 0 0 0 0 0 0 1.2500 -0.7300 0.0000 C 0 0 0 0 0 0 2.0900 -1.2100 0.0000 S 0 0 0 0 0 0 2.1000 0.7300 0.0000 C 0 0 0 0 0 0 2.9400 0.2400 0.0000 C 0 0 0 0 0 0 3.7800 0.7300 0.0000 C 0 0 0 0 0 0 3.7800 1.7000 0.0000 C 0 0 0 0 0 0 2.9400 2.1800 0.0000 C 0 0 0 0 0 0 2.1000 1.7000 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 N 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -2.1800 0.0000 O 0 0 0 0 0 0 -2.1000 -0.7300 0.0000 N 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 0.7300 0.0000 C 0 0 0 0 0 0 -3.7800 0.2400 0.0000 O 0 0 0 0 0 0 -3.7800 -0.7300 0.0000 C 0 0 0 0 0 0 -2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 13 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 2 0 14 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (5550) L190799 > (5550) C14H15N3O2S2 > (5550) 321.424133300781 > (5550) > (5550) 70 > (5550) F > (5550) 5 > (5550) MyriaScreenII > (5550) http://myriascreen.com/ > (5550) s1c(c(n(c1=S)c1ccccc1)N)C(=O)N1CCOCC1 > (5550) 4-amino-3-phenyl-2-thioxo(1,3-thiazolin-5-yl) morpholin-4-yl ketone > (5550) 5 > (5550) 4 > (5550) 1 > (5550) -3.80405187606812 > (5550) 1.44355225563049 > (5550) 2 > (5550) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -3.3900 1.4700 0.0000 N 0 0 0 0 0 0 -3.3900 0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 0.0000 0.0000 N 0 0 0 0 0 0 -1.7000 0.4900 0.0000 C 0 0 0 0 0 0 -1.7000 1.4700 0.0000 C 0 0 0 0 0 0 -2.5400 1.9600 0.0000 C 0 0 0 0 0 0 -2.5400 2.9400 0.0000 O 0 0 0 0 0 0 -0.8500 1.9600 0.0000 C 0 0 0 0 0 0 0.0000 1.4700 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 0.0000 0.0000 N 0 0 0 0 0 0 -0.8500 -0.9800 0.0000 C 0 0 0 0 0 0 0.0000 -1.4700 0.0000 C 0 0 0 0 0 0 0.0000 -2.4500 0.0000 C 0 0 0 0 0 0 0.8500 -2.9400 0.0000 O 0 0 0 0 0 0 1.7000 -2.4500 0.0000 C 0 0 0 0 0 0 0.8500 0.0000 0.0000 N 0 0 0 0 0 0 0.8500 1.9600 0.0000 C 0 0 0 0 0 0 0.8500 2.9400 0.0000 O 0 0 0 0 0 0 1.7000 1.4700 0.0000 N 0 0 0 0 0 0 2.5400 1.9600 0.0000 C 0 0 0 0 0 0 3.3900 1.4700 0.0000 C 0 0 0 0 0 0 3.3900 0.4900 0.0000 O 0 0 0 0 0 0 4.2400 0.0000 0.0000 C 0 0 0 0 0 0 5.0900 0.4900 0.0000 C 0 0 0 0 0 0 4.2400 1.9600 0.0000 C 0 0 0 0 0 0 -4.2400 0.0000 0.0000 C 0 0 0 0 0 0 -5.0900 0.4900 0.0000 C 0 0 0 0 0 0 -5.0900 1.4700 0.0000 C 0 0 0 0 0 0 -4.2400 1.9600 0.0000 C 0 0 0 0 0 0 -4.2400 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 30 1 0 2 3 2 0 2 27 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 26 2 0 23 24 1 0 24 25 2 0 25 26 1 0 27 28 2 0 27 31 1 0 28 29 1 0 29 30 2 0 M END > (5551) L195847 > (5551) C22H23N5O4 > (5551) 421.455932617188 > (5551) > (5551) 70 > (5551) G > (5551) 5 > (5551) MyriaScreenII > (5551) http://myriascreen.com/ > (5551) n12c(nc3c(c1=O)cc(c(n3CCCOC)=N)C(=O)NCc1occc1)c(ccc2)C > (5551) N-(2-furylmethyl)[2-imino-1-(3-methoxypropyl)-10-methyl-5-oxo(1,6-dihydropyrid ino[2,3-d]pyridino[1,2-a]pyrimidin-3-yl)]carboxamide > (5551) 9 > (5551) 4 > (5551) 7 > (5551) -4.44719886779785 > (5551) 2.02547240257263 > (5551) 4 > (5551) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.1700 1.5000 0.0000 N 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 N 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 3.0000 0.0000 O 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 1.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 N 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 2.1700 -3.0000 0.0000 O 0 0 0 0 0 0 3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 N 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 3.0000 0.0000 O 0 0 0 0 0 0 3.0300 1.5000 0.0000 N 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 25 1 0 2 3 2 0 2 22 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 2 0 18 20 1 0 20 21 1 0 22 23 2 0 22 26 1 0 23 24 1 0 24 25 2 0 M END > (5552) L195898 > (5552) C18H21N5O3 > (5552) 355.396636962891 > (5552) > (5552) 70 > (5552) H > (5552) 5 > (5552) MyriaScreenII > (5552) http://myriascreen.com/ > (5552) n12c(nc3c(c1=O)cc(c(n3CCCOC)=N)C(=O)NC)c(ccc2)C > (5552) [2-imino-1-(3-methoxypropyl)-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]pyridin o[1,2-a]pyrimidin-3-yl)]-N-methylcarboxamide > (5552) 8 > (5552) 4 > (5552) 5 > (5552) -3.79289746284485 > (5552) 0.822482228279114 > (5552) 3 > (5552) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -2.9700 1.2200 0.0000 N 0 0 0 0 0 0 -2.9700 0.2400 0.0000 C 0 0 0 0 0 0 -2.1200 -0.2400 0.0000 N 0 0 0 0 0 0 -1.2700 0.2400 0.0000 C 0 0 0 0 0 0 -1.2700 1.2200 0.0000 C 0 0 0 0 0 0 -2.1200 1.7100 0.0000 C 0 0 0 0 0 0 -2.1200 2.6900 0.0000 O 0 0 0 0 0 0 -0.4200 1.7100 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 0.4200 -1.7100 0.0000 C 0 0 0 0 0 0 0.4200 -2.6900 0.0000 C 0 0 0 0 0 0 1.2700 -3.1800 0.0000 O 0 0 0 0 0 0 2.1200 -2.6900 0.0000 C 0 0 0 0 0 0 1.2700 -0.2400 0.0000 N 0 0 0 0 0 0 1.2700 1.7100 0.0000 C 0 0 0 0 0 0 1.2700 2.6900 0.0000 O 0 0 0 0 0 0 2.1200 1.2200 0.0000 N 0 0 0 0 0 0 2.9700 1.7100 0.0000 C 0 0 0 0 0 0 3.8100 1.2200 0.0000 C 0 0 0 0 0 0 4.6600 1.7100 0.0000 C 0 0 0 0 0 0 3.8100 3.1800 0.0000 C 0 0 0 0 0 0 2.9700 2.6900 0.0000 C 0 0 0 0 0 0 -3.8100 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6600 0.2400 0.0000 C 0 0 0 0 0 0 -4.6600 1.2200 0.0000 C 0 0 0 0 0 0 -3.8100 1.7100 0.0000 C 0 0 0 0 0 0 -3.8100 -1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 29 1 0 2 3 2 0 2 26 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 21 25 1 0 22 23 1 0 23 24 1 0 24 25 1 0 26 27 2 0 26 30 1 0 27 28 1 0 28 29 2 0 M END > (5553) L195936 > (5553) C22H27N5O3 > (5553) 409.48828125 > (5553) > (5553) 70 > (5553) A > (5553) 6 > (5553) MyriaScreenII > (5553) http://myriascreen.com/ > (5553) n12c(nc3c(c1=O)cc(c(n3CCCOC)=N)C(=O)NC1CCCC1)c(ccc2)C > (5553) N-cyclopentyl[2-imino-1-(3-methoxypropyl)-10-methyl-5-oxo(1,6-dihydropyridino[ 2,3-d]pyridino[1,2-a]pyrimidin-3-yl)]carboxamide > (5553) 8 > (5553) 4 > (5553) 6 > (5553) -4.59310960769653 > (5553) 2.6002676486969 > (5553) 3 > (5553) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -3.4600 1.5000 0.0000 N 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 N 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 3.0000 0.0000 O 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 -3.0000 0.0000 O 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 N 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 3.0000 0.0000 O 0 0 0 0 0 0 1.7300 1.5000 0.0000 N 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 3.4600 1.5000 0.0000 C 0 0 0 0 0 0 4.3300 2.0000 0.0000 C 0 0 0 0 0 0 5.2000 1.5000 0.0000 O 0 0 0 0 0 0 5.2000 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.0000 0.0000 C 0 0 0 0 0 0 -5.2000 0.5000 0.0000 C 0 0 0 0 0 0 -5.2000 1.5000 0.0000 C 0 0 0 0 0 0 -4.3300 2.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 29 1 0 2 3 2 0 2 26 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 26 27 2 0 26 30 1 0 27 28 1 0 28 29 2 0 M END > (5554) L195987 > (5554) C21H27N5O4 > (5554) 413.476684570313 > (5554) > (5554) 70 > (5554) B > (5554) 6 > (5554) MyriaScreenII > (5554) http://myriascreen.com/ > (5554) n12c(nc3c(c1=O)cc(c(n3CCCOC)=N)C(=O)NCCCOC)c(ccc2)C > (5554) [2-imino-1-(3-methoxypropyl)-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]pyridin o[1,2-a]pyrimidin-3-yl)]-N-(3-methoxypropyl)carboxamide > (5554) 9 > (5554) 4 > (5554) 9 > (5554) -4.15540313720703 > (5554) 1.07399725914001 > (5554) 4 > (5554) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -2.9700 1.9600 0.0000 N 0 0 0 0 0 0 -2.9700 0.9800 0.0000 C 0 0 0 0 0 0 -2.1200 0.4900 0.0000 N 0 0 0 0 0 0 -1.2700 0.9800 0.0000 C 0 0 0 0 0 0 -1.2700 1.9600 0.0000 C 0 0 0 0 0 0 -2.1200 2.4500 0.0000 C 0 0 0 0 0 0 -2.1200 3.4300 0.0000 O 0 0 0 0 0 0 -0.4200 2.4500 0.0000 C 0 0 0 0 0 0 0.4200 1.9600 0.0000 C 0 0 0 0 0 0 0.4200 0.9800 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 0.4200 -1.9600 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4500 0.0000 C 0 0 0 0 0 0 -0.4200 -3.4300 0.0000 C 0 0 0 0 0 0 0.4200 -3.9200 0.0000 C 0 0 0 0 0 0 1.2700 -3.4300 0.0000 C 0 0 0 0 0 0 1.2700 -2.4500 0.0000 C 0 0 0 0 0 0 1.2700 0.4900 0.0000 N 0 0 0 0 0 0 1.2700 2.4500 0.0000 C 0 0 0 0 0 0 1.2700 3.4300 0.0000 O 0 0 0 0 0 0 2.1200 1.9600 0.0000 N 0 0 0 0 0 0 2.9700 2.4500 0.0000 C 0 0 0 0 0 0 3.8200 1.9600 0.0000 C 0 0 0 0 0 0 4.6700 2.4500 0.0000 C 0 0 0 0 0 0 3.8200 3.9200 0.0000 C 0 0 0 0 0 0 2.9700 3.4300 0.0000 C 0 0 0 0 0 0 -3.8200 0.4900 0.0000 C 0 0 0 0 0 0 -4.6700 0.9800 0.0000 C 0 0 0 0 0 0 -4.6700 1.9600 0.0000 C 0 0 0 0 0 0 -3.8200 2.4500 0.0000 C 0 0 0 0 0 0 -3.8200 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 32 1 0 2 3 2 0 2 29 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 21 1 0 10 11 1 0 10 20 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 24 28 1 0 25 26 1 0 26 27 1 0 27 28 1 0 29 30 2 0 29 33 1 0 30 31 1 0 31 32 2 0 M END > (5555) L196010 > (5555) C26H27N5O2 > (5555) 441.532867431641 > (5555) > (5555) 70 > (5555) C > (5555) 6 > (5555) MyriaScreenII > (5555) http://myriascreen.com/ > (5555) n12c(nc3c(c1=O)cc(c(n3CCc1ccccc1)=N)C(=O)NC1CCCC1)c(ccc2)C > (5555) N-cyclopentyl[2-imino-10-methyl-5-oxo-1-(2-phenylethyl)(1,6-dihydropyridino[2, 3-d]pyridino[1,2-a]pyrimidin-3-yl)]carboxamide > (5555) 7 > (5555) 4 > (5555) 4 > (5555) -5.447021484375 > (5555) 4.75221538543701 > (5555) 2 > (5555) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.1100 1.4600 0.0000 N 0 0 0 0 0 0 -2.1100 0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 0.0000 0.0000 N 0 0 0 0 0 0 -0.4200 0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 1.4600 0.0000 C 0 0 0 0 0 0 -1.2700 1.9500 0.0000 C 0 0 0 0 0 0 -1.2700 2.9300 0.0000 O 0 0 0 0 0 0 0.4200 1.9500 0.0000 C 0 0 0 0 0 0 1.2700 1.4600 0.0000 C 0 0 0 0 0 0 1.2700 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 N 0 0 0 0 0 0 0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 1.2700 -1.4600 0.0000 C 0 0 0 0 0 0 1.2700 -2.4400 0.0000 O 0 0 0 0 0 0 2.1100 -2.9300 0.0000 C 0 0 0 0 0 0 2.9600 -2.4400 0.0000 C 0 0 0 0 0 0 2.1100 -0.9800 0.0000 C 0 0 0 0 0 0 2.1100 0.0000 0.0000 N 0 0 0 0 0 0 2.1100 1.9500 0.0000 C 0 0 0 0 0 0 2.1100 2.9300 0.0000 O 0 0 0 0 0 0 2.9600 1.4600 0.0000 N 0 0 0 0 0 0 3.8000 1.9500 0.0000 C 0 0 0 0 0 0 -2.9600 0.0000 0.0000 C 0 0 0 0 0 0 -3.8000 0.4900 0.0000 C 0 0 0 0 0 0 -3.8000 1.4600 0.0000 C 0 0 0 0 0 0 -2.9600 1.9500 0.0000 C 0 0 0 0 0 0 -2.9600 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 26 1 0 2 3 2 0 2 23 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 19 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 2 0 19 21 1 0 21 22 1 0 23 24 2 0 23 27 1 0 24 25 1 0 25 26 2 0 M END > (5556) L196053 > (5556) C19H21N5O3 > (5556) 367.407653808594 > (5556) > (5556) 70 > (5556) D > (5556) 6 > (5556) MyriaScreenII > (5556) http://myriascreen.com/ > (5556) n12c(nc3c(c1=O)cc(c(n3CC1OCCC1)=N)C(=O)NC)c(ccc2)C > (5556) [2-imino-10-methyl-5-oxo-1-(oxolan-2-ylmethyl)(1,6-dihydropyridino[2,3-d]pyrid ino[1,2-a]pyrimidin-3-yl)]-N-methylcarboxamide > (5556) 8 > (5556) 4 > (5556) 3 > (5556) -3.92257308959961 > (5556) 1.09091639518738 > (5556) 3 > (5556) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -2.9600 1.4700 0.0000 N 0 0 0 0 0 0 -2.9600 0.4900 0.0000 C 0 0 0 0 0 0 -2.1200 0.0000 0.0000 N 0 0 0 0 0 0 -1.2700 0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 1.4700 0.0000 C 0 0 0 0 0 0 -2.1200 1.9600 0.0000 C 0 0 0 0 0 0 -2.1200 2.9300 0.0000 O 0 0 0 0 0 0 -0.4200 1.9600 0.0000 C 0 0 0 0 0 0 0.4200 1.4700 0.0000 C 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 N 0 0 0 0 0 0 -0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 0.4200 -1.4700 0.0000 C 0 0 0 0 0 0 0.4200 -2.4400 0.0000 O 0 0 0 0 0 0 1.2700 -2.9300 0.0000 C 0 0 0 0 0 0 2.1200 -2.4400 0.0000 C 0 0 0 0 0 0 1.2700 -0.9800 0.0000 C 0 0 0 0 0 0 1.2700 0.0000 0.0000 N 0 0 0 0 0 0 1.2700 1.9600 0.0000 C 0 0 0 0 0 0 2.1200 1.4700 0.0000 N 0 0 0 0 0 0 2.9600 1.9600 0.0000 C 0 0 0 0 0 0 3.8100 1.4700 0.0000 C 0 0 0 0 0 0 4.6600 1.9600 0.0000 C 0 0 0 0 0 0 1.2700 2.9300 0.0000 O 0 0 0 0 0 0 -3.8100 0.0000 0.0000 C 0 0 0 0 0 0 -4.6600 0.4900 0.0000 C 0 0 0 0 0 0 -4.6600 1.4700 0.0000 C 0 0 0 0 0 0 -3.8100 1.9600 0.0000 C 0 0 0 0 0 0 -3.8100 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 28 1 0 2 3 2 0 2 25 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 19 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 1 0 19 24 2 0 20 21 1 0 21 22 1 0 22 23 2 0 25 26 2 0 25 29 1 0 26 27 1 0 27 28 2 0 M END > (5557) L196134 > (5557) C21H23N5O3 > (5557) 393.445526123047 > (5557) > (5557) 70 > (5557) E > (5557) 6 > (5557) MyriaScreenII > (5557) http://myriascreen.com/ > (5557) n12c(nc3c(c1=O)cc(c(n3CC1OCCC1)=N)C(NCC=C)=O)c(ccc2)C > (5557) [2-imino-10-methyl-5-oxo-1-(oxolan-2-ylmethyl)(1,6-dihydropyridino[2,3-d]pyrid ino[1,2-a]pyrimidin-3-yl)]-N-prop-2-enylcarboxamide > (5557) 8 > (5557) 4 > (5557) 5 > (5557) -4.29757452011108 > (5557) 1.8667961359024 > (5557) 3 > (5557) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -3.3300 1.4400 0.0000 N 0 0 0 0 0 0 -3.3300 0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 0.0000 0.0000 N 0 0 0 0 0 0 -1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 1.4400 0.0000 C 0 0 0 0 0 0 -2.5000 1.9200 0.0000 C 0 0 0 0 0 0 -2.5000 2.8800 0.0000 O 0 0 0 0 0 0 -0.8300 1.9200 0.0000 C 0 0 0 0 0 0 0.0000 1.4400 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.0000 0.0000 N 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 0.0000 -1.4400 0.0000 C 0 0 0 0 0 0 0.0000 -2.4000 0.0000 O 0 0 0 0 0 0 0.8300 -2.8800 0.0000 C 0 0 0 0 0 0 1.6600 -2.4000 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 0.8300 0.0000 0.0000 N 0 0 0 0 0 0 0.8300 1.9200 0.0000 C 0 0 0 0 0 0 1.6600 1.4400 0.0000 N 0 0 0 0 0 0 2.5000 1.9200 0.0000 C 0 0 0 0 0 0 3.3300 1.4400 0.0000 C 0 0 0 0 0 0 3.3300 0.4800 0.0000 O 0 0 0 0 0 0 4.1600 0.0000 0.0000 C 0 0 0 0 0 0 4.9900 0.4800 0.0000 C 0 0 0 0 0 0 4.1600 1.9200 0.0000 C 0 0 0 0 0 0 0.8300 2.8800 0.0000 O 0 0 0 0 0 0 -4.1600 0.0000 0.0000 C 0 0 0 0 0 0 -4.9900 0.4800 0.0000 C 0 0 0 0 0 0 -4.9900 1.4400 0.0000 C 0 0 0 0 0 0 -4.1600 1.9200 0.0000 C 0 0 0 0 0 0 -4.1600 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 31 1 0 2 3 2 0 2 28 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 19 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 1 0 19 27 2 0 20 21 1 0 21 22 1 0 22 23 1 0 22 26 1 0 23 24 1 0 24 25 1 0 25 26 1 0 28 29 2 0 28 32 1 0 29 30 1 0 30 31 2 0 M END > (5558) L196150 > (5558) C23H27N5O4 > (5558) 437.498687744141 > (5558) > (5558) 70 > (5558) F > (5558) 6 > (5558) MyriaScreenII > (5558) http://myriascreen.com/ > (5558) n12c(nc3c(c1=O)cc(c(n3CC1OCCC1)=N)C(NCC1OCCC1)=O)c(ccc2)C > (5558) [2-imino-10-methyl-5-oxo-1-(oxolan-2-ylmethyl)(1,6-dihydropyridino[2,3-d]pyrid ino[1,2-a]pyrimidin-3-yl)]-N-(oxolan-2-ylmethyl)carboxamide > (5558) 9 > (5558) 4 > (5558) 5 > (5558) -4.41417455673218 > (5558) 1.61028480529785 > (5558) 4 > (5558) 2 $$$$ 12131116032D http://www.chemnavigator.com 36 40 0 0 0 0 0 0 0 0999 V2000 -3.4600 2.2500 0.0000 N 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.7500 0.0000 N 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 2.2500 0.0000 C 0 0 0 0 0 0 -2.6000 2.7500 0.0000 C 0 0 0 0 0 0 -2.6000 3.7500 0.0000 O 0 0 0 0 0 0 -0.8700 2.7500 0.0000 C 0 0 0 0 0 0 0.0000 2.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 N 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -2.2500 0.0000 N 0 0 0 0 0 0 0.8700 -3.2500 0.0000 C 0 0 0 0 0 0 1.7300 -3.7500 0.0000 C 0 0 0 0 0 0 2.6000 -3.2500 0.0000 O 0 0 0 0 0 0 2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 N 0 0 0 0 0 0 0.8700 2.7500 0.0000 C 0 0 0 0 0 0 1.7300 2.2500 0.0000 N 0 0 0 0 0 0 2.6000 2.7500 0.0000 C 0 0 0 0 0 0 3.4600 2.2500 0.0000 C 0 0 0 0 0 0 4.3300 2.7500 0.0000 C 0 0 0 0 0 0 5.2000 2.2500 0.0000 C 0 0 0 0 0 0 5.2000 1.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.7500 0.0000 N 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 3.7500 0.0000 O 0 0 0 0 0 0 -4.3300 0.7500 0.0000 C 0 0 0 0 0 0 -5.2000 1.2500 0.0000 C 0 0 0 0 0 0 -5.2000 2.2500 0.0000 C 0 0 0 0 0 0 -4.3300 2.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 35 1 0 2 3 2 0 2 32 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 22 1 0 10 11 1 0 10 21 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 22 23 1 0 22 31 2 0 23 24 1 0 24 25 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 32 33 2 0 32 36 1 0 33 34 1 0 34 35 2 0 M END > (5559) L196266 > (5559) C26H29N7O3 > (5559) 487.561645507813 > (5559) > (5559) 70 > (5559) G > (5559) 6 > (5559) MyriaScreenII > (5559) http://myriascreen.com/ > (5559) n12c(nc3c(c1=O)cc(c(n3CCCN1CCOCC1)=N)C(NCc1cccnc1)=O)c(ccc2)C > (5559) [2-imino-10-methyl-1-(3-morpholin-4-ylpropyl)-5-oxo(1,6-dihydropyridino[2,3-d] pyridino[1,2-a]pyrimidin-3-yl)]-N-(3-pyridylmethyl)carboxamide > (5559) 10 > (5559) 4 > (5559) 6 > (5559) -4.48047590255737 > (5559) 0.778424739837646 > (5559) 3 > (5559) 2 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 0 0 0 0 0 0999 V2000 -3.4000 2.2100 0.0000 N 0 0 0 0 0 0 -3.4000 1.2300 0.0000 C 0 0 0 0 0 0 -2.5500 0.7400 0.0000 N 0 0 0 0 0 0 -1.7000 1.2300 0.0000 C 0 0 0 0 0 0 -1.7000 2.2100 0.0000 C 0 0 0 0 0 0 -2.5500 2.7000 0.0000 C 0 0 0 0 0 0 -2.5500 3.6800 0.0000 O 0 0 0 0 0 0 -0.8500 2.7000 0.0000 C 0 0 0 0 0 0 0.0000 2.2100 0.0000 C 0 0 0 0 0 0 0.0000 1.2300 0.0000 C 0 0 0 0 0 0 -0.8500 0.7400 0.0000 N 0 0 0 0 0 0 -0.8500 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7400 0.0000 C 0 0 0 0 0 0 0.0000 -1.7200 0.0000 C 0 0 0 0 0 0 0.8500 -2.2100 0.0000 N 0 0 0 0 0 0 0.8500 -3.1900 0.0000 C 0 0 0 0 0 0 1.7000 -3.6800 0.0000 C 0 0 0 0 0 0 2.5500 -3.1900 0.0000 O 0 0 0 0 0 0 2.5500 -2.2100 0.0000 C 0 0 0 0 0 0 1.7000 -1.7200 0.0000 C 0 0 0 0 0 0 0.8500 0.7400 0.0000 N 0 0 0 0 0 0 0.8500 2.7000 0.0000 C 0 0 0 0 0 0 1.7000 2.2100 0.0000 N 0 0 0 0 0 0 2.5500 2.7000 0.0000 C 0 0 0 0 0 0 3.4000 2.2100 0.0000 C 0 0 0 0 0 0 4.2500 2.7000 0.0000 C 0 0 0 0 0 0 5.1000 1.2300 0.0000 C 0 0 0 0 0 0 4.2500 0.7400 0.0000 C 0 0 0 0 0 0 3.4000 1.2300 0.0000 O 0 0 0 0 0 0 0.8500 3.6800 0.0000 O 0 0 0 0 0 0 -4.2500 0.7400 0.0000 C 0 0 0 0 0 0 -5.1000 1.2300 0.0000 C 0 0 0 0 0 0 -5.1000 2.2100 0.0000 C 0 0 0 0 0 0 -4.2500 2.7000 0.0000 C 0 0 0 0 0 0 -4.2500 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 34 1 0 2 3 2 0 2 31 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 22 1 0 10 11 1 0 10 21 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 22 23 1 0 22 30 2 0 23 24 1 0 24 25 1 0 25 26 2 0 25 29 1 0 26 27 1 0 27 28 2 0 28 29 1 0 31 32 2 0 31 35 1 0 32 33 1 0 33 34 2 0 M END > (5560) L196274 > (5560) C25H28N6O4 > (5560) 476.535369873047 > (5560) > (5560) 70 > (5560) H > (5560) 6 > (5560) MyriaScreenII > (5560) http://myriascreen.com/ > (5560) n12c(nc3c(c1=O)cc(c(n3CCCN1CCOCC1)=N)C(NCc1ccco1)=O)c(ccc2)C > (5560) N-(2-furylmethyl)[2-imino-10-methyl-1-(3-morpholin-4-ylpropyl)-5-oxo(1,6-dihyd ropyridino[2,3-d]pyridino[1,2-a]pyrimidin-3-yl)]carboxamide > (5560) 10 > (5560) 4 > (5560) 6 > (5560) -4.6673469543457 > (5560) 1.77187430858612 > (5560) 4 > (5560) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -0.4200 -1.2800 0.0000 C 0 0 0 0 0 0 -1.2700 -0.8200 0.0000 C 0 0 0 0 0 0 -2.1200 -1.2800 0.0000 C 0 0 0 0 0 0 -2.1200 -2.2500 0.0000 C 0 0 0 0 0 0 -2.9300 -2.7200 0.0000 C 0 0 0 0 0 0 -3.7700 -2.2500 0.0000 C 0 0 0 0 0 0 -3.7700 -1.2800 0.0000 C 0 0 0 0 0 0 -2.9300 -0.8200 0.0000 C 0 0 0 0 0 0 -2.9300 0.1600 0.0000 O 0 0 0 0 0 0 -4.4500 -2.8300 0.0000 C 0 0 0 0 0 0 -4.7900 -2.3600 0.0000 C 0 0 0 0 0 0 -1.2700 -2.7200 0.0000 N 0 0 0 0 0 0 -0.4200 -2.2500 0.0000 C 0 0 0 0 0 0 0.4100 -2.7400 0.0000 C 0 0 0 0 0 0 -1.2700 0.8800 0.0000 C 0 0 0 0 0 0 -0.4400 1.3700 0.0000 C 0 0 0 0 0 0 -0.4400 2.3200 0.0000 C 0 0 0 0 0 0 -1.2700 2.8300 0.0000 C 0 0 0 0 0 0 -2.1400 2.3200 0.0000 C 0 0 0 0 0 0 -2.1400 1.3700 0.0000 C 0 0 0 0 0 0 0.4500 2.8300 0.0000 Cl 0 0 0 0 0 0 0.4500 0.8800 0.0000 Cl 0 0 0 0 0 0 0.4100 -0.7900 0.0000 C 0 0 0 0 0 0 0.3900 0.1900 0.0000 O 0 0 0 0 0 0 1.2700 0.7100 0.0000 C 0 0 0 0 0 0 1.2500 1.7300 0.0000 C 0 0 0 0 0 0 2.1200 2.2600 0.0000 C 0 0 0 0 0 0 2.1000 3.2800 0.0000 C 0 0 0 0 0 0 1.2400 -1.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 23 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 10 1 0 6 11 1 0 7 8 1 0 8 9 2 0 12 13 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 22 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 23 24 1 0 23 29 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (5561) ST013239 > (5561) C23H27Cl2NO3 > (5561) 436.377716064453 > (5561) > (5561) 70 > (5561) A > (5561) 7 > (5561) MyriaScreenII > (5561) http://myriascreen.com/ > (5561) C=1(C(C=2C(CC(CC2NC1C)(C)C)=O)c1c(c(Cl)ccc1)Cl)C(=O)OCCCC > (5561) butyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoli ne-3-carboxylate > (5561) 4 > (5561) 3 > (5561) 6 > (5561) -6.07067012786865 > (5561) 7.29550313949585 > (5561) 3 > (5561) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 -2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -2.0000 0.0000 C 0 0 0 0 0 0 -1.2900 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.5000 0.0000 N 0 0 0 0 0 0 -3.8900 -2.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -2.5000 0.0000 O 0 0 0 0 0 0 -3.8900 -1.0000 0.0000 N 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 2.0100 0.0000 C 0 0 0 0 0 0 -2.1700 1.0100 0.0000 C 0 0 0 0 0 0 -1.3100 2.5100 0.0000 O 0 0 0 0 0 0 -0.4400 2.0100 0.0000 C 0 0 0 0 0 0 -3.0400 3.5000 0.0000 O 0 0 0 0 0 0 -4.7700 2.5000 0.0000 Cl 0 0 0 0 0 0 -3.0300 -3.5000 0.0000 C 0 0 0 0 0 0 -1.2900 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 0.4400 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 O 0 0 0 0 0 0 3.0400 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 4.7700 -1.0000 0.0000 C 0 0 0 0 0 0 4.7700 -2.0000 0.0000 C 0 0 0 0 0 0 3.9000 -2.5000 0.0000 C 0 0 0 0 0 0 3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 -1.2900 0.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 8 1 0 1 20 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 19 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 18 1 0 12 13 1 0 12 17 1 0 13 14 2 0 13 15 1 0 15 16 1 0 20 21 1 0 20 31 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (5562) ST013336 > (5562) C22H23ClN2O6 > (5562) 446.88720703125 > (5562) > (5562) 70 > (5562) B > (5562) 7 > (5562) MyriaScreenII > (5562) http://myriascreen.com/ > (5562) C1(=C(N(C)C(NC1c1cc(Cl)c(c(c1)OC)O)=O)C)C(=O)OCCOc1ccccc1 > (5562) 2-phenoxyethyl 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,3,6 -trihydropyrimidine-5-carboxylate > (5562) 8 > (5562) 4 > (5562) 8 > (5562) -5.33291339874268 > (5562) 5.3850884437561 > (5562) 6 > (5562) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.4900 0.0000 C 0 0 0 0 0 0 -1.3000 -1.4900 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 N 0 0 0 0 0 0 -3.0400 -1.4900 0.0000 C 0 0 0 0 0 0 -3.9000 -2.0100 0.0000 O 0 0 0 0 0 0 -3.0400 -0.4900 0.0000 N 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0100 0.0000 C 0 0 0 0 0 0 -3.0400 1.5100 0.0000 C 0 0 0 0 0 0 -3.0400 2.5100 0.0000 C 0 0 0 0 0 0 -2.1700 3.0000 0.0000 C 0 0 0 0 0 0 -1.3200 2.5100 0.0000 C 0 0 0 0 0 0 -1.3200 1.5100 0.0000 C 0 0 0 0 0 0 -3.9000 1.0100 0.0000 Cl 0 0 0 0 0 0 -2.1700 -3.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0200 0.0000 C 0 0 0 0 0 0 0.4300 -0.4900 0.0000 O 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.4900 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4300 1.0200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 8 1 0 1 17 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 16 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 2 0 17 18 1 0 17 23 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (5563) ST013394 > (5563) C17H21ClN2O3 > (5563) 336.818115234375 > (5563) > (5563) 70 > (5563) C > (5563) 7 > (5563) MyriaScreenII > (5563) http://myriascreen.com/ > (5563) C1(=C(N(C)C(NC1c1c(Cl)cccc1)=O)C)C(=O)OCCCC > (5563) butyl 6-(2-chlorophenyl)-3,4-dimethyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxy late > (5563) 5 > (5563) 4 > (5563) 6 > (5563) -5.03620862960815 > (5563) 5.35280656814575 > (5563) 3 > (5563) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.8800 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7500 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6100 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6100 -1.9900 0.0000 C 0 0 0 0 0 0 -3.4700 -2.4900 0.0000 C 0 0 0 0 0 0 -4.3300 -1.9900 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4700 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4700 0.5000 0.0000 O 0 0 0 0 0 0 -1.7500 -2.4900 0.0000 N 0 0 0 0 0 0 -0.8800 -1.9900 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 C 0 0 0 0 0 0 -1.7500 0.5000 0.0000 C 0 0 0 0 0 0 -0.8800 1.0000 0.0000 C 0 0 0 0 0 0 -0.8900 2.0100 0.0000 C 0 0 0 0 0 0 -1.7500 2.5000 0.0000 C 0 0 0 0 0 0 -2.6100 2.0100 0.0000 C 0 0 0 0 0 0 -2.6100 1.0000 0.0000 C 0 0 0 0 0 0 -0.0100 2.5000 0.0000 Cl 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.8600 -1.0000 0.0000 O 0 0 0 0 0 0 1.7200 -0.4900 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 20 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 20 21 1 0 20 26 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (5564) ST013428 > (5564) C21H24ClNO3 > (5564) 373.879211425781 > (5564) > (5564) 70 > (5564) D > (5564) 7 > (5564) MyriaScreenII > (5564) http://myriascreen.com/ > (5564) C=1(C(C=2C(=O)CCCC2NC1C)c1cc(Cl)ccc1)C(=O)OCCCC > (5564) butyl 4-(3-chlorophenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carbox ylate > (5564) 4 > (5564) 4 > (5564) 6 > (5564) -5.35838508605957 > (5564) 5.72127628326416 > (5564) 3 > (5564) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -1.3200 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3200 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4400 -1.7600 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7400 0.0000 N 0 0 0 0 0 0 -3.0400 -1.2500 0.0000 C 0 0 0 0 0 0 -3.8900 -1.7600 0.0000 O 0 0 0 0 0 0 -3.0400 -0.2500 0.0000 N 0 0 0 0 0 0 -2.1700 0.2400 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -3.0500 1.7500 0.0000 C 0 0 0 0 0 0 -3.0500 2.7500 0.0000 C 0 0 0 0 0 0 -2.1700 3.2500 0.0000 C 0 0 0 0 0 0 -1.3200 2.7500 0.0000 C 0 0 0 0 0 0 -1.3200 1.7500 0.0000 C 0 0 0 0 0 0 -3.8900 1.2500 0.0000 Cl 0 0 0 0 0 0 -2.1700 -2.7500 0.0000 C 0 0 0 0 0 0 -3.0500 -3.2500 0.0000 C 0 0 0 0 0 0 -0.4400 0.2600 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 O 0 0 0 0 0 0 1.2900 0.2600 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 3.0200 0.2600 0.0000 O 0 0 0 0 0 0 3.8900 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4400 1.2600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 8 1 0 1 18 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 16 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 1 0 18 19 1 0 18 24 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (5565) ST013441 > (5565) C17H21ClN2O4 > (5565) 352.817504882813 > (5565) > (5565) 70 > (5565) E > (5565) 7 > (5565) MyriaScreenII > (5565) http://myriascreen.com/ > (5565) C1(=C(N(CC)C(NC1c1c(Cl)cccc1)=O)C)C(=O)OCCOC > (5565) 2-methoxyethyl 6-(2-chlorophenyl)-3-ethyl-4-methyl-2-oxo-1,3,6-trihydropyrimid ine-5-carboxylate > (5565) 6 > (5565) 4 > (5565) 7 > (5565) -4.71543216705322 > (5565) 4.10199451446533 > (5565) 4 > (5565) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.4900 0.0000 C 0 0 0 0 0 0 0.4400 -2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 N 0 0 0 0 0 0 -2.1600 -1.4900 0.0000 C 0 0 0 0 0 0 -3.0300 -2.0200 0.0000 O 0 0 0 0 0 0 -2.1600 -0.5000 0.0000 N 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -1.3100 0.9900 0.0000 C 0 0 0 0 0 0 -2.1600 1.5000 0.0000 C 0 0 0 0 0 0 -2.1600 2.5000 0.0000 C 0 0 0 0 0 0 -1.3100 3.0000 0.0000 C 0 0 0 0 0 0 -0.4500 2.4800 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0100 0.0000 Cl 0 0 0 0 0 0 -1.3100 -3.0000 0.0000 C 0 0 0 0 0 0 0.4400 0.0100 0.0000 C 0 0 0 0 0 0 0.4400 1.0100 0.0000 O 0 0 0 0 0 0 1.2900 -0.5000 0.0000 O 0 0 0 0 0 0 2.1700 0.0100 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 8 1 0 1 17 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 16 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 2 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 M END > (5566) ST013442 > (5566) C16H19ClN2O3 > (5566) 322.791229248047 > (5566) > (5566) 70 > (5566) F > (5566) 7 > (5566) MyriaScreenII > (5566) http://myriascreen.com/ > (5566) C1(=C(N(C)C(NC1c1c(Cl)cccc1)=O)C)C(OC(C)C)=O > (5566) methylethyl 6-(2-chlorophenyl)-3,4-dimethyl-2-oxo-1,3,6-trihydropyrimidine-5-c arboxylate > (5566) 5 > (5566) 4 > (5566) 4 > (5566) -4.80536079406738 > (5566) 4.85588216781616 > (5566) 3 > (5566) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 1.3100 -0.8500 0.0000 C 0 0 0 0 0 0 2.3100 -0.6300 0.0000 C 0 0 0 0 0 0 2.3700 0.3100 0.0000 C 0 0 0 0 0 0 1.4700 0.7400 0.0000 N 0 0 0 0 0 0 0.8100 -0.0100 0.0000 N 0 0 0 0 0 0 -0.1900 -0.0100 0.0000 C 0 0 0 0 0 0 -0.6800 -0.8800 0.0000 C 0 0 0 0 0 0 -1.6900 -0.8800 0.0000 C 0 0 0 0 0 0 -2.2000 -0.0500 0.0000 C 0 0 0 0 0 0 -3.2000 -0.2600 0.0000 C 0 0 0 0 0 0 -3.2500 -1.2300 0.0000 N 0 0 0 0 0 0 -2.3500 -1.6400 0.0000 N 0 0 0 0 0 0 -1.8000 0.8900 0.0000 N 0 0 0 0 0 0 -0.8000 1.0200 0.0000 O 0 0 0 0 0 0 -2.4100 1.7300 0.0000 O 0 0 0 0 0 0 -0.1600 -1.7300 0.0000 C 0 0 0 0 0 0 0.8200 -1.7300 0.0000 N 0 0 0 0 0 0 3.2500 0.8300 0.0000 O 0 0 0 0 0 0 3.0700 -1.2900 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 18 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 16 1 0 8 9 1 0 8 12 2 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 1 0 13 14 1 0 13 15 2 0 16 17 2 0 M CHG 2 13 1 14 -1 M END > (5567) ST013446 > (5567) C9H5ClN6O3 > (5567) 280.630035400391 > (5567) > (5567) 70 > (5567) G > (5567) 7 > (5567) MyriaScreenII > (5567) http://myriascreen.com/ > (5567) c12n([nH]c(c1Cl)=O)cc(cn2)c1c([N+]([O-])=O)c[nH]n1 > (5567) 3-chloro-6-(4-nitropyrazol-3-yl)-8-hydro-3-pyrazolino[2,3-a]pyrimidin-2-one > (5567) 9 > (5567) 4 > (5567) 1 > (5567) -2.58944892883301 > (5567) -0.655812501907349 > (5567) 3 > (5567) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.3700 2.1600 0.0000 C 0 0 0 0 0 0 0.6200 2.1500 0.0000 C 0 0 0 0 0 0 0.9600 1.2200 0.0000 C 0 0 0 0 0 0 1.9200 0.9600 0.0000 C 0 0 0 0 0 0 0.1400 0.5900 0.0000 N 0 0 0 0 0 0 0.1400 -0.4000 0.0000 C 0 0 0 0 0 0 1.0000 -0.9100 0.0000 C 0 0 0 0 0 0 1.0000 -1.9000 0.0000 C 0 0 0 0 0 0 0.1300 -2.4000 0.0000 C 0 0 0 0 0 0 0.1300 -3.4100 0.0000 C 0 0 0 0 0 0 1.0000 -3.9100 0.0000 C 0 0 0 0 0 0 1.8700 -3.4100 0.0000 C 0 0 0 0 0 0 1.8600 -2.4000 0.0000 C 0 0 0 0 0 0 1.8600 -0.4100 0.0000 O 0 0 0 0 0 0 -0.6800 1.1700 0.0000 N 0 0 0 0 0 0 1.1900 2.9600 0.0000 Br 0 0 0 0 0 0 -0.9300 2.9700 0.0000 N 0 0 0 0 0 0 -1.9200 2.9700 0.0000 O 0 0 0 0 0 0 -0.5800 3.9100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 17 1 0 2 3 2 0 2 16 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 1 0 7 14 2 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 17 18 2 0 17 19 1 0 M CHG 2 17 1 19 -1 M END > (5568) ST013479 > (5568) C12H10BrN3O3 > (5568) 324.133819580078 > (5568) > (5568) 70 > (5568) H > (5568) 7 > (5568) MyriaScreenII > (5568) http://myriascreen.com/ > (5568) c1(c(c(C)n(n1)CC(=O)c1ccccc1)Br)[N+]([O-])=O > (5568) 2-(4-bromo-5-methyl-3-nitropyrazolyl)-1-phenylethan-1-one > (5568) 6 > (5568) 4 > (5568) 2 > (5568) -4.04966592788696 > (5568) 3.02390360832214 > (5568) 3 > (5568) 0 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 -0.0900 -0.2300 0.0000 C 0 0 0 0 0 0 -0.0900 -1.2500 0.0000 C 0 0 0 0 0 0 -0.9500 -1.7400 0.0000 C 0 0 0 0 0 0 -0.9500 -2.7500 0.0000 C 0 0 0 0 0 0 -1.8100 -3.2700 0.0000 C 0 0 0 0 0 0 -2.6800 -2.7500 0.0000 C 0 0 0 0 0 0 -2.6800 -1.7400 0.0000 C 0 0 0 0 0 0 -1.8100 -1.2500 0.0000 C 0 0 0 0 0 0 0.7800 -1.7400 0.0000 S 0 0 0 0 0 0 1.6500 -1.2500 0.0000 C 0 0 0 0 0 0 1.6500 -0.2300 0.0000 C 0 0 0 0 0 0 0.7800 0.2600 0.0000 C 0 0 0 0 0 0 2.5200 0.2800 0.0000 C 0 0 0 0 0 0 2.5200 1.2800 0.0000 C 0 0 0 0 0 0 1.6500 1.7600 0.0000 C 0 0 0 0 0 0 1.6500 2.7900 0.0000 C 0 0 0 0 0 0 2.5200 3.2700 0.0000 C 0 0 0 0 0 0 3.3800 2.7900 0.0000 C 0 0 0 0 0 0 3.3800 1.7600 0.0000 C 0 0 0 0 0 0 2.5200 -1.7400 0.0000 C 0 0 0 0 0 0 2.5200 -2.7500 0.0000 C 0 0 0 0 0 0 3.3800 -3.2700 0.0000 C 0 0 0 0 0 0 4.2500 -2.7500 0.0000 C 0 0 0 0 0 0 4.2500 -1.7400 0.0000 C 0 0 0 0 0 0 3.3800 -1.2500 0.0000 C 0 0 0 0 0 0 -0.9500 0.2800 0.0000 C 0 0 0 0 0 0 -0.9500 1.2700 0.0000 N 0 0 0 0 0 0 -1.8000 1.7600 0.0000 C 0 0 0 0 0 0 -2.7300 1.4700 0.0000 C 0 0 0 0 0 0 -3.0300 0.5400 0.0000 C 0 0 0 0 0 0 -3.3200 2.2700 0.0000 N 0 0 0 0 0 0 -2.7300 3.0700 0.0000 N 0 0 0 0 0 0 -1.8100 2.7800 0.0000 C 0 0 0 0 0 0 -1.0300 3.3900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 26 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 10 20 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 26 27 2 0 27 28 1 0 28 29 2 0 28 33 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 M END > (5569) ST013491 > (5569) C30H27N3S > (5569) 461.630615234375 > (5569) > (5569) 70 > (5569) A > (5569) 8 > (5569) MyriaScreenII > (5569) http://myriascreen.com/ > (5569) C1(=C(SC(C(=C1)Cc1ccccc1)c1ccccc1)c1ccccc1)/C=N\c1c([nH]nc1C)C > (5569) 5-[(1E)-2-(3,5-dimethylpyrazol-4-yl)-2-azavinyl]-2,6-diphenyl-3-benzyl-2H-thii n > (5569) 3 > (5569) 3 > (5569) 2 > (5569) -7.14910936355591 > (5569) 9.78632068634033 > (5569) 0 > (5569) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.4400 0.0000 0.0000 C 0 0 0 0 0 0 1.3100 -0.5000 0.0000 C 0 0 0 0 0 0 1.3100 -1.4900 0.0000 S 0 0 0 0 0 0 2.1700 0.0000 0.0000 N 0 0 0 0 0 0 3.0400 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.9900 0.0000 O 0 0 0 0 0 0 3.0400 1.4900 0.0000 C 0 0 0 0 0 0 2.1700 0.9900 0.0000 C 0 0 0 0 0 0 0.4400 0.9900 0.0000 O 0 0 0 0 0 0 -0.4500 -0.5000 0.0000 N 0 0 0 0 0 0 -1.3100 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0400 0.0000 0.0000 C 0 0 0 0 0 0 -3.0400 0.9900 0.0000 C 0 0 0 0 0 0 -3.9000 1.4700 0.0000 C 0 0 0 0 0 0 -2.1700 1.5200 0.0000 C 0 0 0 0 0 0 -1.3100 1.0200 0.0000 C 0 0 0 0 0 0 -0.4500 1.5200 0.0000 Br 0 0 0 0 0 0 -2.1700 -1.5200 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 11 12 1 0 12 13 1 0 12 18 2 0 13 14 2 0 13 20 1 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 1 0 M END > (5570) ST013509 > (5570) C13H14Br2N2O2S > (5570) 422.140441894531 > (5570) > (5570) 70 > (5570) B > (5570) 8 > (5570) MyriaScreenII > (5570) http://myriascreen.com/ > (5570) C(Nc1c(cc(cc1Br)C)Br)(C(N1CCOCC1)=S)=O > (5570) N-(2,6-dibromo-4-methylphenyl)-2-morpholin-4-yl-2-thioxoacetamide > (5570) 4 > (5570) 4 > (5570) 1 > (5570) -4.08452939987183 > (5570) 2.4750075340271 > (5570) 2 > (5570) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8600 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 2.7400 0.0000 C 0 0 0 0 0 0 -0.8600 3.2400 0.0000 C 0 0 0 0 0 0 -1.7200 2.7400 0.0000 C 0 0 0 0 0 0 -2.6000 3.2600 0.0000 C 0 0 0 0 0 0 -1.7200 1.7400 0.0000 N 0 0 0 0 0 0 0.8600 3.2300 0.0000 C 0 0 0 0 0 0 0.8700 1.2300 0.0000 C 0 0 0 0 0 0 1.7400 0.7300 0.0000 N 0 0 0 0 0 0 -0.8600 0.2500 0.0000 S 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8800 -1.7600 0.0000 O 0 0 0 0 0 0 0.8700 -1.7500 0.0000 N 0 0 0 0 0 0 0.8700 -2.7600 0.0000 C 0 0 0 0 0 0 1.7400 -3.2600 0.0000 C 0 0 0 0 0 0 2.6000 -2.7600 0.0000 C 0 0 0 0 0 0 2.6000 -1.7600 0.0000 C 0 0 0 0 0 0 1.7300 -1.2600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 11 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 1 0 5 7 2 0 9 10 3 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (5571) ST013558 > (5571) C15H19N3OS > (5571) 289.401489257813 > (5571) > (5571) 70 > (5571) C > (5571) 8 > (5571) MyriaScreenII > (5571) http://myriascreen.com/ > (5571) c1(c(c(C)cc(n1)C)C#N)SCC(N1CCCCC1)=O > (5571) 4,6-dimethyl-2-(2-oxo-2-piperidylethylthio)pyridine-3-carbonitrile > (5571) 4 > (5571) 4 > (5571) 3 > (5571) -4.22888422012329 > (5571) 2.88039231300354 > (5571) 1 > (5571) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 28 0 0 0 0 0 0 0 0999 V2000 -0.2100 -0.4300 0.0000 C 0 0 0 0 0 0 -0.7100 -1.2900 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2900 0.0000 C 0 0 0 0 0 0 -2.2200 -2.1600 0.0000 N 0 0 0 0 0 0 -3.2100 -2.1600 0.0000 C 0 0 0 0 0 0 -3.7100 -1.2900 0.0000 C 0 0 0 0 0 0 -4.7300 -1.2900 0.0000 C 0 0 0 0 0 0 -5.2200 -2.1600 0.0000 C 0 0 0 0 0 0 -4.7300 -3.0300 0.0000 C 0 0 0 0 0 0 -3.7400 -3.0300 0.0000 C 0 0 0 0 0 0 -6.2200 -2.1600 0.0000 N 0 0 0 0 0 0 -6.7700 -2.9700 0.0000 O 0 0 0 0 0 0 -6.7800 -1.3500 0.0000 O 0 0 0 0 0 0 0.8100 -0.4300 0.0000 N 0 0 0 0 0 0 1.3000 0.4400 0.0000 C 0 0 0 0 0 0 2.2900 0.4400 0.0000 C 0 0 0 0 0 0 2.8200 -0.4300 0.0000 O 0 0 0 0 0 0 2.7900 1.3100 0.0000 N 0 0 0 0 0 0 3.8100 1.3100 0.0000 C 0 0 0 0 0 0 4.3000 0.4400 0.0000 C 0 0 0 0 0 0 5.2900 0.4400 0.0000 C 0 0 0 0 0 0 5.7900 1.3100 0.0000 C 0 0 0 0 0 0 5.3200 2.1700 0.0000 C 0 0 0 0 0 0 4.3000 2.1700 0.0000 C 0 0 0 0 0 0 3.7900 3.0300 0.0000 C 0 0 0 0 0 0 6.7800 1.3100 0.0000 Br 0 0 0 0 0 0 3.8100 -0.4300 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 14 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 13 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 20 27 1 0 21 22 1 0 22 23 2 0 22 26 1 0 23 24 1 0 24 25 1 0 M CHG 2 11 1 13 -1 M END > (5572) ST013590 > (5572) C18H20Br2N4O3 > (5572) 500.189971923828 > (5572) > (5572) 70 > (5572) D > (5572) 8 > (5572) MyriaScreenII > (5572) http://myriascreen.com/ > (5572) C(NCC(Nc1c(cc(cc1C)Br)Br)=O)CCNc1ccc([N+]([O-])=O)cc1 > (5572) N-(2,4-dibromo-6-methylphenyl)-2-({3-[(4-nitrophenyl)amino]propyl}amino)acetam ide > (5572) 7 > (5572) 4 > (5572) 6 > (5572) -4.82556438446045 > (5572) 4.13359069824219 > (5572) 3 > (5572) 3 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 0.2300 -0.0200 0.0000 C 0 0 0 0 0 0 -0.7600 -0.1200 0.0000 C 0 0 0 0 0 0 -1.2600 -0.9900 0.0000 C 0 0 0 0 0 0 -1.1700 0.7900 0.0000 N 0 0 0 0 0 0 -0.4300 1.4600 0.0000 N 0 0 0 0 0 0 -0.5300 2.4500 0.0000 C 0 0 0 0 0 0 0.4400 0.9600 0.0000 C 0 0 0 0 0 0 0.9000 -0.7600 0.0000 C 0 0 0 0 0 0 0.5900 -1.7100 0.0000 N 0 0 0 0 0 0 1.2600 -2.4500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 1 0 2 4 2 0 4 5 1 0 5 6 1 0 5 7 1 0 8 9 2 0 9 10 1 0 M END > (5573) ST013635 > (5573) C6H9N3O > (5573) 139.157073974609 > (5573) > (5573) 70 > (5573) E > (5573) 8 > (5573) MyriaScreenII > (5573) http://myriascreen.com/ > (5573) c1(c(nn(c1)C)C)/C=N\O > (5573) (1,3-dimethylpyrazol-4-yl)(hydroxyimino)methane > (5573) 4 > (5573) 4 > (5573) 2 > (5573) -2.74805235862732 > (5573) 0.891701459884644 > (5573) 1 > (5573) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -4.7800 2.0900 0.0000 C 0 0 0 0 0 0 -5.0500 1.0800 0.0000 C 0 0 0 0 0 0 -4.3100 0.3400 0.0000 C 0 0 0 0 0 0 -3.3100 0.6100 0.0000 C 0 0 0 0 0 0 -3.0300 1.6200 0.0000 C 0 0 0 0 0 0 -3.7700 2.3600 0.0000 C 0 0 0 0 0 0 -2.5700 -0.1300 0.0000 N 0 0 0 0 0 0 -2.5700 -1.0700 0.0000 C 0 0 0 0 0 0 -3.3900 -1.5500 0.0000 O 0 0 0 0 0 0 -1.7400 -1.5500 0.0000 S 0 0 0 0 0 0 -0.9200 -1.0700 0.0000 C 0 0 0 0 0 0 -0.9200 -0.1300 0.0000 C 0 0 0 0 0 0 -0.0200 0.4000 0.0000 O 0 0 0 0 0 0 -0.1100 -1.5500 0.0000 N 0 0 0 0 0 0 0.8300 -1.5500 0.0000 C 0 0 0 0 0 0 1.3000 -2.3600 0.0000 C 0 0 0 0 0 0 2.2400 -2.3600 0.0000 C 0 0 0 0 0 0 2.7100 -1.5500 0.0000 C 0 0 0 0 0 0 3.6400 -1.5500 0.0000 C 0 0 0 0 0 0 4.1100 -2.3500 0.0000 O 0 0 0 0 0 0 5.0500 -2.3500 0.0000 C 0 0 0 0 0 0 4.1100 -0.7300 0.0000 O 0 0 0 0 0 0 2.2300 -0.7300 0.0000 C 0 0 0 0 0 0 1.2900 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 12 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 15 16 2 0 15 24 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 23 1 0 19 20 1 0 19 22 2 0 20 21 1 0 23 24 2 0 M END > (5574) ST013693 > (5574) C17H14N2O4S > (5574) 342.375244140625 > (5574) > (5574) 70 > (5574) F > (5574) 8 > (5574) MyriaScreenII > (5574) http://myriascreen.com/ > (5574) c1ccc(N2C(SC(C2=O)Nc2ccc(C(=O)OC)cc2)=O)cc1 > (5574) methyl 4-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)amino]benzoate > (5574) 6 > (5574) 4 > (5574) 2 > (5574) -3.92094159126282 > (5574) 1.55294358730316 > (5574) 4 > (5574) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.3000 -1.7600 0.0000 C 0 0 0 0 0 0 1.3000 -2.7600 0.0000 C 0 0 0 0 0 0 2.1600 -3.2600 0.0000 N 0 0 0 0 0 0 0.4300 -3.2500 0.0000 O 0 0 0 0 0 0 -0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 0.4400 -1.2500 0.0000 C 0 0 0 0 0 0 0.4400 -0.2500 0.0000 C 0 0 0 0 0 0 1.3100 0.2400 0.0000 C 0 0 0 0 0 0 1.3100 1.2400 0.0000 C 0 0 0 0 0 0 0.4500 1.7500 0.0000 C 0 0 0 0 0 0 -0.4200 1.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.2500 0.0000 C 0 0 0 0 0 0 0.4400 2.7500 0.0000 O 0 0 0 0 0 0 0.4300 3.7500 0.0000 C 0 0 0 0 0 0 -1.2900 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1600 -2.7500 0.0000 C 0 0 0 0 0 0 -2.1600 -3.7500 0.0000 C 0 0 0 0 0 0 -1.2900 -3.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -2.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 O 0 0 0 0 0 0 2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 23 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 20 1 0 6 7 1 0 6 16 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 16 17 1 0 16 22 2 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 23 24 3 0 M END > (5575) ST013713 > (5575) C19H20N2O3 > (5575) 324.379486083984 > (5575) > (5575) 70 > (5575) G > (5575) 8 > (5575) MyriaScreenII > (5575) http://myriascreen.com/ > (5575) C1(=C(OC2=C(C1c1ccc(cc1)OC)C(CC(C2)(C)C)=O)N)C#N > (5575) 2-amino-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4H-6,7,8-trihydrochromene-3-car bonitrile > (5575) 5 > (5575) 4 > (5575) 0 > (5575) -4.32289266586304 > (5575) 3.08235955238342 > (5575) 3 > (5575) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.8200 0.9200 0.0000 C 0 0 0 0 0 0 -3.3300 0.0500 0.0000 C 0 0 0 0 0 0 -2.3500 0.2600 0.0000 C 0 0 0 0 0 0 -2.2500 1.2600 0.0000 N 0 0 0 0 0 0 -1.3800 1.7400 0.0000 C 0 0 0 0 0 0 -0.5300 1.2400 0.0000 C 0 0 0 0 0 0 -0.5300 0.2500 0.0000 C 0 0 0 0 0 0 0.3500 -0.2500 0.0000 C 0 0 0 0 0 0 1.2100 0.2500 0.0000 C 0 0 0 0 0 0 2.0800 -0.2400 0.0000 C 0 0 0 0 0 0 2.0800 -1.2400 0.0000 C 0 0 0 0 0 0 1.2100 -1.7500 0.0000 C 0 0 0 0 0 0 0.3500 -1.2400 0.0000 C 0 0 0 0 0 0 2.9600 -1.7400 0.0000 N 0 0 0 0 0 0 3.8200 -1.2400 0.0000 O 0 0 0 0 0 0 2.9600 -2.7500 0.0000 O 0 0 0 0 0 0 -1.3800 2.7500 0.0000 O 0 0 0 0 0 0 -3.1600 1.6500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 17 2 0 6 7 2 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 2 0 14 16 1 0 M CHG 2 14 1 16 -1 M END > (5576) ST013744 > (5576) C13H14N2O3 > (5576) 246.265838623047 > (5576) > (5576) 70 > (5576) H > (5576) 8 > (5576) MyriaScreenII > (5576) http://myriascreen.com/ > (5576) C1CN(C(/C=C\c2ccc([N+]([O-])=O)cc2)=O)CC1 > (5576) (2E)-3-(4-nitrophenyl)-1-pyrrolidinylprop-2-en-1-one > (5576) 5 > (5576) 4 > (5576) 1 > (5576) -3.98604464530945 > (5576) 3.00668168067932 > (5576) 3 > (5576) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.8600 1.5100 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.5100 0.0000 O 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 -0.8600 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.0100 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.4900 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 0.0100 0.0000 0.0000 S 0 0 0 0 0 0 0.0100 -1.0000 0.0000 C 0 0 0 0 0 0 0.8800 -1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.4900 0.0000 C 0 0 0 0 0 0 1.7200 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 2 0 2 3 1 0 2 4 2 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (5577) ST013775 > (5577) C14H12O2S > (5577) 244.314086914063 > (5577) > (5577) 70 > (5577) A > (5577) 9 > (5577) MyriaScreenII > (5577) http://myriascreen.com/ > (5577) c1(C(=O)O)c(SCc2ccccc2)cccc1 > (5577) 2-(phenylmethylthio)benzoic acid > (5577) 2 > (5577) 4 > (5577) 4 > (5577) -4.44427919387817 > (5577) 4.98258352279663 > (5577) 2 > (5577) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.3000 -2.1100 0.0000 C 0 0 0 0 0 0 1.7900 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.3800 0.0000 C 0 0 0 0 0 0 1.7900 0.4900 0.0000 C 0 0 0 0 0 0 1.2900 1.3400 0.0000 C 0 0 0 0 0 0 2.7900 0.5000 0.0000 C 0 0 0 0 0 0 3.3100 -0.3800 0.0000 C 0 0 0 0 0 0 2.8100 -1.2300 0.0000 C 0 0 0 0 0 0 0.3100 -0.3800 0.0000 N 0 0 0 0 0 0 -0.5600 0.1300 0.0000 C 0 0 0 0 0 0 -1.5600 0.1300 0.0000 C 0 0 0 0 0 0 -1.5600 -0.8800 0.0000 C 0 0 0 0 0 0 -0.5600 -0.8800 0.0000 C 0 0 0 0 0 0 -0.3000 -1.8500 0.0000 O 0 0 0 0 0 0 -2.4200 -1.3900 0.0000 C 0 0 0 0 0 0 -3.3000 -0.8800 0.0000 C 0 0 0 0 0 0 -3.3000 0.1100 0.0000 C 0 0 0 0 0 0 -2.4200 0.6200 0.0000 C 0 0 0 0 0 0 -2.4400 1.6100 0.0000 N 0 0 0 0 0 0 -3.3100 2.1100 0.0000 O 0 0 0 0 0 0 -1.5700 2.1100 0.0000 O 0 0 0 0 0 0 -0.3000 1.0800 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 8 1 0 3 4 1 0 3 9 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 9 13 1 0 10 11 1 0 10 22 2 0 11 12 1 0 11 18 2 0 12 13 1 0 12 15 2 0 13 14 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 M CHG 2 19 1 21 -1 M END > (5578) ST013806 > (5578) C16H12N2O4 > (5578) 296.282348632813 > (5578) > (5578) 70 > (5578) B > (5578) 9 > (5578) MyriaScreenII > (5578) http://myriascreen.com/ > (5578) Cc1c(N2C(c3c([N+]([O-])=O)cccc3C2=O)=O)c(ccc1)C > (5578) 2-(2,6-dimethylphenyl)-4-nitrobenzo[c]azolidine-1,3-dione > (5578) 6 > (5578) 4 > (5578) 0 > (5578) -3.82869148254395 > (5578) 1.70946311950684 > (5578) 4 > (5578) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.7400 0.7500 0.0000 C 0 0 0 0 0 0 -0.8800 1.2600 0.0000 C 0 0 0 0 0 0 -0.0100 0.7600 0.0000 O 0 0 0 0 0 0 -0.8800 2.2400 0.0000 O 0 0 0 0 0 0 -1.7400 -0.2600 0.0000 C 0 0 0 0 0 0 -2.5900 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4700 -0.2600 0.0000 C 0 0 0 0 0 0 -3.4700 0.7500 0.0000 C 0 0 0 0 0 0 -2.5900 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 S 0 0 0 0 0 0 -0.0100 -0.2400 0.0000 C 0 0 0 0 0 0 0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -2.2400 0.0000 C 0 0 0 0 0 0 2.5900 -1.7500 0.0000 C 0 0 0 0 0 0 2.5900 -0.7400 0.0000 C 0 0 0 0 0 0 1.7300 -0.2400 0.0000 C 0 0 0 0 0 0 3.4700 -2.2400 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 2 0 2 3 1 0 2 4 2 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (5579) ST013822 > (5579) C14H11FO2S > (5579) 262.304534912109 > (5579) > (5579) 70 > (5579) C > (5579) 9 > (5579) MyriaScreenII > (5579) http://myriascreen.com/ > (5579) c1(C(=O)O)c(SCc2ccc(F)cc2)cccc1 > (5579) 2-[(4-fluorophenyl)methylthio]benzoic acid > (5579) 2 > (5579) 4 > (5579) 4 > (5579) -4.48259401321411 > (5579) 5.07913494110107 > (5579) 2 > (5579) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 1.3000 -0.5200 0.0000 C 0 0 0 0 0 0 1.3000 0.4900 0.0000 C 0 0 0 0 0 0 0.4400 0.9900 0.0000 C 0 0 0 0 0 0 -0.4500 0.4900 0.0000 C 0 0 0 0 0 0 -0.4500 -0.5200 0.0000 C 0 0 0 0 0 0 0.4400 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5200 0.0000 C 0 0 0 0 0 0 2.1500 1.0000 0.0000 O 0 0 0 0 0 0 2.1700 -1.0000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 M END > (5580) ST013903 > (5580) C8H11NO > (5580) 137.18147277832 > (5580) > (5580) 70 > (5580) D > (5580) 9 > (5580) MyriaScreenII > (5580) http://myriascreen.com/ > (5580) c1(c(ccc(c1)CC)O)N > (5580) 2-amino-4-ethylphenol > (5580) 2 > (5580) 4 > (5580) 2 > (5580) -2.94775986671448 > (5580) 1.71549010276794 > (5580) 1 > (5580) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 21 0 0 0 0 0 0 0 0999 V2000 -3.1000 1.4500 0.0000 C 0 0 0 0 0 0 -2.4900 0.6600 0.0000 C 0 0 0 0 0 0 -1.5200 0.8000 0.0000 N 0 0 0 0 0 0 -0.8800 0.0200 0.0000 C 0 0 0 0 0 0 -1.2700 -0.9100 0.0000 C 0 0 0 0 0 0 -0.6600 -1.7000 0.0000 C 0 0 0 0 0 0 0.3400 -1.5600 0.0000 C 0 0 0 0 0 0 0.9500 -2.3400 0.0000 C 0 0 0 0 0 0 1.9500 -2.2000 0.0000 O 0 0 0 0 0 0 2.3400 -1.2700 0.0000 C 0 0 0 0 0 0 3.3400 -1.1600 0.0000 C 0 0 0 0 0 0 3.7400 -0.2300 0.0000 O 0 0 0 0 0 0 4.7100 -0.1300 0.0000 C 0 0 0 0 0 0 0.5600 -3.2700 0.0000 O 0 0 0 0 0 0 0.7000 -0.6300 0.0000 C 0 0 0 0 0 0 0.0900 0.1600 0.0000 C 0 0 0 0 0 0 -2.7000 2.3800 0.0000 C 0 0 0 0 0 0 -2.3100 3.2700 0.0000 N 0 0 0 0 0 0 -4.1000 1.3400 0.0000 C 0 0 0 0 0 0 -4.4900 0.4100 0.0000 C 0 0 0 0 0 0 -4.7100 2.1300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 17 1 0 1 19 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 15 1 0 8 9 1 0 8 14 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 15 16 2 0 17 18 3 0 19 20 1 0 19 21 2 0 M END > (5581) ST014029 > (5581) C15H16N2O4 > (5581) 288.303131103516 > (5581) > (5581) 70 > (5581) E > (5581) 9 > (5581) MyriaScreenII > (5581) http://myriascreen.com/ > (5581) C(=C/Nc1ccc(C(=O)OCCOC)cc1)(/C#N)C(=O)C > (5581) 2-methoxyethyl 4-[((1E)-2-cyano-3-oxobut-1-enyl)amino]benzoate > (5581) 6 > (5581) 4 > (5581) 5 > (5581) -3.29336380958557 > (5581) 0.234903126955032 > (5581) 4 > (5581) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -2.7600 0.0000 C 0 0 0 0 0 0 1.3000 -3.2500 0.0000 N 0 0 0 0 0 0 -0.4300 -3.2500 0.0000 O 0 0 0 0 0 0 -1.3000 -2.7600 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2600 0.0000 C 0 0 0 0 0 0 -0.4500 -0.2600 0.0000 C 0 0 0 0 0 0 -1.2000 0.4100 0.0000 C 0 0 0 0 0 0 -0.7900 1.3100 0.0000 C 0 0 0 0 0 0 0.2000 1.2000 0.0000 C 0 0 0 0 0 0 0.4200 0.2500 0.0000 O 0 0 0 0 0 0 -2.1700 -1.2400 0.0000 C 0 0 0 0 0 0 -3.0200 -0.7100 0.0000 N 0 0 0 0 0 0 -2.1900 -3.2700 0.0000 C 0 0 0 0 0 0 1.3000 -1.2400 0.0000 C 0 0 0 0 0 0 2.1500 -1.7500 0.0000 O 0 0 0 0 0 0 1.3000 -0.2400 0.0000 O 0 0 0 0 0 0 2.1500 0.2600 0.0000 C 0 0 0 0 0 0 2.1500 1.2600 0.0000 C 0 0 0 0 0 0 3.0200 1.7700 0.0000 C 0 0 0 0 0 0 3.0200 2.7600 0.0000 C 0 0 0 0 0 0 2.1500 3.2700 0.0000 C 0 0 0 0 0 0 1.2800 2.7600 0.0000 C 0 0 0 0 0 0 1.2800 1.7700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 16 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 15 1 0 6 7 1 0 6 13 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 3 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (5582) ST014057 > (5582) C19H16N2O4 > (5582) 336.347106933594 > (5582) > (5582) 70 > (5582) F > (5582) 9 > (5582) MyriaScreenII > (5582) http://myriascreen.com/ > (5582) C1(=C(OC(=C(C1c1occc1)C#N)C)N)C(OCc1ccccc1)=O > (5582) phenylmethyl 2-amino-5-cyano-4-(2-furyl)-6-methyl-4H-pyran-3-carboxylate > (5582) 6 > (5582) 4 > (5582) 4 > (5582) -4.40429019927979 > (5582) 3.33449554443359 > (5582) 4 > (5582) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 34 0 0 0 0 0 0 0 0999 V2000 1.5600 -2.7400 0.0000 C 0 0 0 0 0 0 1.5600 -3.7300 0.0000 C 0 0 0 0 0 0 2.4300 -4.2500 0.0000 N 0 0 0 0 0 0 0.7000 -4.2200 0.0000 O 0 0 0 0 0 0 -0.1500 -3.7300 0.0000 C 0 0 0 0 0 0 -0.1500 -2.7400 0.0000 C 0 0 0 0 0 0 0.7000 -2.2400 0.0000 C 0 0 0 0 0 0 0.7000 -1.2500 0.0000 C 0 0 0 0 0 0 1.5300 -0.7500 0.0000 C 0 0 0 0 0 0 1.5300 0.2600 0.0000 C 0 0 0 0 0 0 0.7000 0.7600 0.0000 C 0 0 0 0 0 0 -0.2000 0.2600 0.0000 C 0 0 0 0 0 0 -0.1900 -0.7500 0.0000 C 0 0 0 0 0 0 0.7200 1.7600 0.0000 O 0 0 0 0 0 0 1.5800 2.2500 0.0000 C 0 0 0 0 0 0 1.5800 3.2400 0.0000 C 0 0 0 0 0 0 1.5800 4.2500 0.0000 N 0 0 0 0 0 0 2.4100 0.7700 0.0000 O 0 0 0 0 0 0 2.4100 1.7700 0.0000 C 0 0 0 0 0 0 -1.1100 -2.4200 0.0000 N 0 0 0 0 0 0 -1.6800 -3.2400 0.0000 C 0 0 0 0 0 0 -2.6700 -3.2400 0.0000 C 0 0 0 0 0 0 -3.1600 -2.3700 0.0000 O 0 0 0 0 0 0 -4.1700 -2.3700 0.0000 C 0 0 0 0 0 0 -1.1100 -4.0400 0.0000 O 0 0 0 0 0 0 2.4300 -2.2200 0.0000 C 0 0 0 0 0 0 2.4300 -1.2100 0.0000 O 0 0 0 0 0 0 3.3100 -2.7200 0.0000 N 0 0 0 0 0 0 4.1800 -2.2200 0.0000 C 0 0 0 0 0 0 4.1800 -1.2100 0.0000 C 0 0 0 0 0 0 3.2800 -3.7300 0.0000 C 0 0 0 0 0 0 4.1400 -4.2200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 26 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 25 1 0 6 7 1 0 6 20 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 10 18 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 15 16 1 0 16 17 3 0 18 19 1 0 20 21 2 0 21 22 1 0 21 25 1 0 22 23 1 0 23 24 1 0 26 27 2 0 26 28 1 0 28 29 1 0 28 31 1 0 29 30 1 0 31 32 1 0 M END > (5583) ST014136 > (5583) C22H26N4O6 > (5583) 442.471801757813 > (5583) > (5583) 70 > (5583) G > (5583) 9 > (5583) MyriaScreenII > (5583) http://myriascreen.com/ > (5583) C1(=C(Oc2c(C1c1cc(OC)c(cc1)OCC#N)nc(COC)o2)N)C(N(CC)CC)=O > (5583) {5-amino-7-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(methoxymethyl)(7H-pyrano[3,2- d]1,3-oxazol-6-yl)}-N,N-diethylcarboxamide > (5583) 10 > (5583) 4 > (5583) 9 > (5583) -4.4254355430603 > (5583) 1.80977833271027 > (5583) 6 > (5583) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 3.0300 2.9600 0.0000 C 0 0 0 0 0 0 2.1700 2.4800 0.0000 O 0 0 0 0 0 0 2.1700 1.4700 0.0000 C 0 0 0 0 0 0 1.3100 0.9900 0.0000 C 0 0 0 0 0 0 1.3100 -0.0200 0.0000 C 0 0 0 0 0 0 2.1700 -0.5300 0.0000 C 0 0 0 0 0 0 3.0300 -0.0200 0.0000 C 0 0 0 0 0 0 3.0300 0.9900 0.0000 C 0 0 0 0 0 0 3.9000 -0.5500 0.0000 O 0 0 0 0 0 0 3.9000 -1.5600 0.0000 C 0 0 0 0 0 0 2.1700 -1.5100 0.0000 N 0 0 0 0 0 0 1.3100 -2.0200 0.0000 C 0 0 0 0 0 0 0.4600 -1.5100 0.0000 C 0 0 0 0 0 0 0.4600 -0.5000 0.0000 S 0 0 0 0 0 0 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -1.2700 -0.4800 0.0000 N 0 0 0 0 0 0 -2.1500 0.0000 0.0000 C 0 0 0 0 0 0 -2.1500 1.0100 0.0000 C 0 0 0 0 0 0 -1.2700 1.5100 0.0000 C 0 0 0 0 0 0 -1.2700 2.5000 0.0000 S 0 0 0 0 0 0 -0.4200 3.0000 0.0000 C 0 0 0 0 0 0 -0.4200 1.0100 0.0000 N 0 0 0 0 0 0 -3.0300 1.5400 0.0000 C 0 0 0 0 0 0 -3.9000 2.0400 0.0000 N 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 N 0 0 0 0 0 0 1.3100 -3.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 26 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 22 2 0 16 17 2 0 17 18 1 0 17 25 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 22 1 0 20 21 1 0 23 24 3 0 M END > (5584) ST014155 > (5584) C16H17N5O3S2 > (5584) 391.474884033203 > (5584) > (5584) 70 > (5584) H > (5584) 9 > (5584) MyriaScreenII > (5584) http://myriascreen.com/ > (5584) COc1ccc(NC(CSc2nc(c(c(n2)SC)C#N)N)=O)c(c1)OC > (5584) 2-(4-amino-5-cyano-6-methylthiopyrimidin-2-ylthio)-N-(2,4-dimethoxyphenyl)acet amide > (5584) 8 > (5584) 4 > (5584) 6 > (5584) -3.99390697479248 > (5584) 1.68567967414856 > (5584) 3 > (5584) 3 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 1.5000 -0.2700 0.0000 C 0 0 0 0 0 0 1.5000 -1.1900 0.0000 C 0 0 0 0 0 0 2.3700 -1.6800 0.0000 N 0 0 0 0 0 0 0.6900 -1.6500 0.0000 N 0 0 0 0 0 0 -0.1300 -1.1900 0.0000 C 0 0 0 0 0 0 -0.1300 -0.2700 0.0000 C 0 0 0 0 0 0 0.6900 0.2000 0.0000 C 0 0 0 0 0 0 0.6900 1.1900 0.0000 C 0 0 0 0 0 0 1.5400 1.7200 0.0000 C 0 0 0 0 0 0 1.5100 2.7200 0.0000 C 0 0 0 0 0 0 0.6400 3.2100 0.0000 C 0 0 0 0 0 0 -0.1800 2.6800 0.0000 C 0 0 0 0 0 0 -0.1700 1.6800 0.0000 C 0 0 0 0 0 0 0.6200 4.2000 0.0000 O 0 0 0 0 0 0 -0.2500 4.6600 0.0000 Na 0 0 0 0 0 0 -0.9400 0.2000 0.0000 C 0 0 0 0 0 0 -1.7500 -0.2700 0.0000 C 0 0 0 0 0 0 -1.7500 -1.1900 0.0000 C 0 0 0 0 0 0 -0.9400 -1.6500 0.0000 C 0 0 0 0 0 0 -3.2300 -1.4100 0.0000 C 0 0 0 0 0 0 -2.0400 -2.5400 0.0000 C 0 0 0 0 0 0 -0.9400 1.1900 0.0000 O 0 0 0 0 0 0 0.6900 -2.6500 0.0000 C 0 0 0 0 0 0 1.5400 -3.1400 0.0000 C 0 0 0 0 0 0 1.5500 -4.1300 0.0000 C 0 0 0 0 0 0 0.7300 -4.6600 0.0000 C 0 0 0 0 0 0 -0.1400 -4.1700 0.0000 C 0 0 0 0 0 0 -0.1700 -3.1800 0.0000 C 0 0 0 0 0 0 2.3700 0.2200 0.0000 C 0 0 0 0 0 0 3.2400 0.7100 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 29 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 23 1 0 5 6 2 0 5 19 1 0 6 7 1 0 6 16 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 16 17 1 0 16 22 2 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 23 24 1 0 23 28 2 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 29 30 3 0 M END > (5585) ST014234 > (5585) C24H22N3NaO2 > (5585) 407.447479248047 > (5585) > (5585) 70 > (5585) A > (5585) 10 > (5585) MyriaScreenII > (5585) http://myriascreen.com/ > (5585) C1(=C(N(c2ccccc2)C2=C(C1c1ccc(cc1)O[Na])C(CC(C)(C)C2)=O)N)C#N > (5585) > (5585) 5 > (5585) 4 > (5585) 0 > (5585) > (5585) 4.19999980926514 > (5585) 2 > (5585) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -0.8700 1.4800 0.0000 C 0 0 0 0 0 0 -0.8700 0.4500 0.0000 C 0 0 0 0 0 0 0.0500 -0.0800 0.0000 S 0 0 0 0 0 0 0.0500 -1.0600 0.0000 C 0 0 0 0 0 0 0.9000 -1.5700 0.0000 C 0 0 0 0 0 0 1.7800 -1.0600 0.0000 O 0 0 0 0 0 0 0.8800 -2.5600 0.0000 N 0 0 0 0 0 0 1.7500 -3.0600 0.0000 C 0 0 0 0 0 0 1.7400 -4.0400 0.0000 C 0 0 0 0 0 0 2.5900 -4.5300 0.0000 C 0 0 0 0 0 0 3.4400 -4.0400 0.0000 C 0 0 0 0 0 0 3.4400 -3.0600 0.0000 C 0 0 0 0 0 0 2.6100 -2.5600 0.0000 C 0 0 0 0 0 0 4.3400 -4.5300 0.0000 F 0 0 0 0 0 0 -1.7200 -0.0400 0.0000 N 0 0 0 0 0 0 -2.5700 0.4500 0.0000 C 0 0 0 0 0 0 -3.4700 -0.0400 0.0000 C 0 0 0 0 0 0 -2.9300 -0.9300 0.0000 F 0 0 0 0 0 0 -3.9500 0.8400 0.0000 F 0 0 0 0 0 0 -4.3400 -0.5400 0.0000 F 0 0 0 0 0 0 -2.5700 1.4800 0.0000 C 0 0 0 0 0 0 -1.7200 1.9900 0.0000 C 0 0 0 0 0 0 -1.7200 2.9700 0.0000 C 0 0 0 0 0 0 -2.4600 3.5900 0.0000 C 0 0 0 0 0 0 -2.1200 4.5300 0.0000 C 0 0 0 0 0 0 -1.1400 4.4800 0.0000 C 0 0 0 0 0 0 -0.8700 3.5200 0.0000 S 0 0 0 0 0 0 0.0500 2.0100 0.0000 C 0 0 0 0 0 0 0.9000 2.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 22 1 0 1 28 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 16 17 1 0 16 21 1 0 17 18 1 0 17 19 1 0 17 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 27 1 0 24 25 1 0 25 26 2 0 26 27 1 0 28 29 3 0 M END > (5586) ST014257 > (5586) C19H11F4N3OS2 > (5586) 437.441558837891 > (5586) > (5586) 70 > (5586) B > (5586) 10 > (5586) MyriaScreenII > (5586) http://myriascreen.com/ > (5586) c1(c(nc(cc1c1sccc1)C(F)(F)F)SCC(Nc1ccc(cc1)F)=O)C#N > (5586) 2-[3-cyano-4-(2-thienyl)-6-(trifluoromethyl)(2-pyridylthio)]-N-(4-fluorophenyl )acetamide > (5586) 4 > (5586) 4 > (5586) 4 > (5586) -5.08565759658813 > (5586) 4.90597486495972 > (5586) 1 > (5586) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 1.3300 -0.7800 0.0000 C 0 0 0 0 0 0 0.4600 -0.2600 0.0000 C 0 0 0 0 0 0 -0.4000 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4000 -1.7700 0.0000 C 0 0 0 0 0 0 -1.2600 -2.2600 0.0000 C 0 0 0 0 0 0 -2.1200 -1.7400 0.0000 C 0 0 0 0 0 0 -3.1100 -1.7100 0.0000 C 0 0 0 0 0 0 -2.1200 -0.7800 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2600 0.0000 C 0 0 0 0 0 0 -1.2600 0.7600 0.0000 O 0 0 0 0 0 0 -2.3400 -2.7300 0.0000 C 0 0 0 0 0 0 0.4600 -2.2600 0.0000 O 0 0 0 0 0 0 1.3300 -1.7400 0.0000 C 0 0 0 0 0 0 2.2200 -2.2300 0.0000 N 0 0 0 0 0 0 0.4600 0.7200 0.0000 C 0 0 0 0 0 0 1.3300 1.2500 0.0000 C 0 0 0 0 0 0 1.3300 2.2300 0.0000 C 0 0 0 0 0 0 0.4600 2.7300 0.0000 C 0 0 0 0 0 0 -0.4000 2.2300 0.0000 C 0 0 0 0 0 0 -0.4000 1.2200 0.0000 C 0 0 0 0 0 0 2.2200 2.7300 0.0000 Cl 0 0 0 0 0 0 2.2200 -0.2900 0.0000 C 0 0 0 0 0 0 3.1100 0.2000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 22 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 11 1 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 22 23 3 0 M END > (5587) ST014261 > (5587) C18H17ClN2O2 > (5587) 328.797973632813 > (5587) > (5587) 70 > (5587) C > (5587) 10 > (5587) MyriaScreenII > (5587) http://myriascreen.com/ > (5587) C=1(C(C=2C(CC(CC2OC1N)(C)C)=O)c1cc(Cl)ccc1)C#N > (5587) 2-amino-4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-4H-6,7,8-trihydrochromene-3-carb onitrile > (5587) 4 > (5587) 4 > (5587) 1 > (5587) -4.47521018981934 > (5587) 3.7033863067627 > (5587) 2 > (5587) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 35 0 0 0 0 0 0 0 0999 V2000 2.5800 -0.2300 0.0000 C 0 0 0 0 0 0 2.5800 -1.2300 0.0000 C 0 0 0 0 0 0 3.4600 -1.7200 0.0000 N 0 0 0 0 0 0 1.7000 -1.7200 0.0000 O 0 0 0 0 0 0 0.8400 -1.2300 0.0000 C 0 0 0 0 0 0 0.8400 -0.2300 0.0000 C 0 0 0 0 0 0 1.7000 0.2600 0.0000 C 0 0 0 0 0 0 1.7000 1.2600 0.0000 C 0 0 0 0 0 0 0.8400 1.7600 0.0000 C 0 0 0 0 0 0 0.8700 2.7400 0.0000 C 0 0 0 0 0 0 1.7200 3.2400 0.0000 C 0 0 0 0 0 0 2.5800 2.7400 0.0000 C 0 0 0 0 0 0 2.5800 1.7600 0.0000 C 0 0 0 0 0 0 1.7200 4.2300 0.0000 O 0 0 0 0 0 0 2.5800 4.7300 0.0000 C 0 0 0 0 0 0 -0.0100 0.2900 0.0000 C 0 0 0 0 0 0 -0.9000 0.7900 0.0000 N 0 0 0 0 0 0 -0.0100 -1.7500 0.0000 C 0 0 0 0 0 0 -0.9000 -1.2300 0.0000 S 0 0 0 0 0 0 -1.7500 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7200 -2.7400 0.0000 C 0 0 0 0 0 0 -2.5800 -3.2400 0.0000 C 0 0 0 0 0 0 -2.5800 -4.2300 0.0000 C 0 0 0 0 0 0 -3.4600 -2.7400 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -4.3400 -1.2300 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2300 0.0000 N 0 0 0 0 0 0 -0.8700 -3.2400 0.0000 C 0 0 0 0 0 0 -0.8700 -4.2300 0.0000 O 0 0 0 0 0 0 -0.0100 -4.7300 0.0000 C 0 0 0 0 0 0 0.0200 -2.7400 0.0000 O 0 0 0 0 0 0 3.4600 0.2600 0.0000 C 0 0 0 0 0 0 4.3400 0.7600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 32 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 18 1 0 6 7 1 0 6 16 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 16 17 3 0 18 19 1 0 19 20 1 0 20 21 1 0 20 27 2 0 21 22 2 0 21 28 1 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 28 29 1 0 28 31 2 0 29 30 1 0 32 33 3 0 M END > (5588) ST014289 > (5588) C24H22N4O4S > (5588) 462.529235839844 > (5588) > (5588) 70 > (5588) D > (5588) 10 > (5588) MyriaScreenII > (5588) http://myriascreen.com/ > (5588) C1(=C(OC(=C(C1c1ccc(cc1)OC)C#N)CSc1c(c(C)cc(n1)C)C(=O)OC)N)C#N > (5588) methyl 2-{[6-amino-3,5-dicyano-4-(4-methoxyphenyl)(4H-pyran-2-yl)]methylthio}- 4,6-dimethylpyridine-3-carboxylate > (5588) 8 > (5588) 4 > (5588) 5 > (5588) -5.10943031311035 > (5588) 3.71755790710449 > (5588) 4 > (5588) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -0.3900 1.4700 0.0000 C 0 0 0 0 0 0 -0.3900 0.4500 0.0000 C 0 0 0 0 0 0 0.4500 -0.0600 0.0000 S 0 0 0 0 0 0 0.4500 -1.0600 0.0000 C 0 0 0 0 0 0 1.2900 -1.5500 0.0000 C 0 0 0 0 0 0 2.1600 -1.0600 0.0000 O 0 0 0 0 0 0 1.2900 -2.5500 0.0000 O 0 0 0 0 0 0 2.1400 -3.0200 0.0000 C 0 0 0 0 0 0 3.0200 -2.5500 0.0000 C 0 0 0 0 0 0 3.8900 -3.0200 0.0000 C 0 0 0 0 0 0 3.8900 -4.0200 0.0000 C 0 0 0 0 0 0 3.0000 -4.5300 0.0000 C 0 0 0 0 0 0 2.1400 -4.0200 0.0000 C 0 0 0 0 0 0 -1.2600 -0.0600 0.0000 N 0 0 0 0 0 0 -2.1400 0.4500 0.0000 C 0 0 0 0 0 0 -2.1400 1.4700 0.0000 C 0 0 0 0 0 0 -1.2600 1.9500 0.0000 C 0 0 0 0 0 0 -1.2600 2.9600 0.0000 C 0 0 0 0 0 0 -2.0300 3.5800 0.0000 C 0 0 0 0 0 0 -1.6700 4.5300 0.0000 C 0 0 0 0 0 0 -0.6900 4.4900 0.0000 C 0 0 0 0 0 0 -0.4000 3.5100 0.0000 S 0 0 0 0 0 0 -3.0100 -0.0600 0.0000 C 0 0 0 0 0 0 -3.5200 0.8200 0.0000 C 0 0 0 0 0 0 -2.5300 -0.9200 0.0000 C 0 0 0 0 0 0 -3.8900 -0.5700 0.0000 C 0 0 0 0 0 0 0.4500 1.9500 0.0000 C 0 0 0 0 0 0 1.2900 2.4500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 17 1 0 1 27 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 2 0 15 16 1 0 15 23 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 22 1 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 1 0 23 25 1 0 23 26 1 0 27 28 3 0 M END > (5589) ST014303 > (5589) C22H20N2O2S2 > (5589) 408.545074462891 > (5589) > (5589) 70 > (5589) E > (5589) 10 > (5589) MyriaScreenII > (5589) http://myriascreen.com/ > (5589) c1(c(nc(cc1c1sccc1)C(C)(C)C)SCC(Oc1ccccc1)=O)C#N > (5589) phenyl 2-[6-(tert-butyl)-3-cyano-4-(2-thienyl)-2-pyridylthio]acetate > (5589) 4 > (5589) 3 > (5589) 5 > (5589) -5.77414512634277 > (5589) 6.21929693222046 > (5589) 2 > (5589) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 0.0100 -2.7200 0.0000 C 0 0 0 0 0 0 0.0100 -3.7500 0.0000 C 0 0 0 0 0 0 -0.9300 -4.0400 0.0000 O 0 0 0 0 0 0 -1.4800 -3.2100 0.0000 C 0 0 0 0 0 0 -2.4800 -3.2100 0.0000 C 0 0 0 0 0 0 -2.5000 -4.2100 0.0000 C 0 0 0 0 0 0 -3.4800 -3.1800 0.0000 C 0 0 0 0 0 0 -2.4800 -2.2100 0.0000 C 0 0 0 0 0 0 -0.9300 -2.4300 0.0000 N 0 0 0 0 0 0 0.9000 -4.2400 0.0000 N 0 0 0 0 0 0 1.7600 -3.7500 0.0000 C 0 0 0 0 0 0 1.7600 -2.7200 0.0000 C 0 0 0 0 0 0 0.9000 -2.2300 0.0000 C 0 0 0 0 0 0 0.8700 -1.2300 0.0000 C 0 0 0 0 0 0 0.0100 -0.7400 0.0000 C 0 0 0 0 0 0 0.0100 0.2600 0.0000 C 0 0 0 0 0 0 0.9000 0.7700 0.0000 C 0 0 0 0 0 0 1.7600 0.2300 0.0000 C 0 0 0 0 0 0 1.7600 -0.7400 0.0000 C 0 0 0 0 0 0 0.9000 1.7800 0.0000 O 0 0 0 0 0 0 1.7600 2.2600 0.0000 C 0 0 0 0 0 0 1.7300 3.2700 0.0000 C 0 0 0 0 0 0 1.7300 4.2600 0.0000 N 0 0 0 0 0 0 2.6200 -2.2100 0.0000 C 0 0 0 0 0 0 3.4800 -2.6900 0.0000 N 0 0 0 0 0 0 2.6200 -1.2000 0.0000 O 0 0 0 0 0 0 2.6200 -4.2600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 9 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 7 1 0 5 8 1 0 10 11 1 0 11 12 2 0 11 27 1 0 12 13 1 0 12 24 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 1 0 21 22 1 0 22 23 3 0 24 25 1 0 24 26 2 0 M END > (5590) ST014337 > (5590) C19H21N5O3 > (5590) 367.407653808594 > (5590) > (5590) 70 > (5590) F > (5590) 10 > (5590) MyriaScreenII > (5590) http://myriascreen.com/ > (5590) c12c(NC(=C(C2c2ccc(cc2)OCC#N)C(=O)N)N)oc(n1)C(C)(C)C > (5590) 5-amino-2-(tert-butyl)-7-[4-(cyanomethoxy)phenyl]-4,7-dihydro-1,3-oxazolo[5,4- b]pyridine-6-carboxamide > (5590) 8 > (5590) 4 > (5590) 2 > (5590) -3.94892120361328 > (5590) 2.14870595932007 > (5590) 3 > (5590) 5 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.4300 -0.7700 0.0000 C 0 0 0 0 0 0 1.3000 -0.2700 0.0000 C 0 0 0 0 0 0 2.1600 -0.7700 0.0000 C 0 0 0 0 0 0 2.1600 -1.7800 0.0000 C 0 0 0 0 0 0 3.0200 -2.2800 0.0000 N 0 0 0 0 0 0 1.3000 -2.2800 0.0000 S 0 0 0 0 0 0 0.4300 -1.7800 0.0000 C 0 0 0 0 0 0 -0.4300 -2.2800 0.0000 C 0 0 0 0 0 0 3.0200 -0.2700 0.0000 C 0 0 0 0 0 0 3.8900 0.2300 0.0000 N 0 0 0 0 0 0 1.3000 0.7200 0.0000 C 0 0 0 0 0 0 2.1100 1.3000 0.0000 C 0 0 0 0 0 0 1.7900 2.2800 0.0000 O 0 0 0 0 0 0 0.8200 2.2600 0.0000 C 0 0 0 0 0 0 0.4800 1.3400 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2700 0.0000 C 0 0 0 0 0 0 -1.3100 -0.7700 0.0000 O 0 0 0 0 0 0 -0.4300 0.7400 0.0000 O 0 0 0 0 0 0 -1.2800 1.2300 0.0000 C 0 0 0 0 0 0 -2.1400 0.7400 0.0000 C 0 0 0 0 0 0 -2.1400 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0100 -0.7600 0.0000 C 0 0 0 0 0 0 -3.8800 -0.2900 0.0000 C 0 0 0 0 0 0 -3.8900 0.7200 0.0000 C 0 0 0 0 0 0 -3.0200 1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 16 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 3 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 2 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (5591) ST014374 > (5591) C19H16N2O3S > (5591) 352.413726806641 > (5591) > (5591) 70 > (5591) G > (5591) 10 > (5591) MyriaScreenII > (5591) http://myriascreen.com/ > (5591) C=1(C(C(C#N)=C(SC1C)N)c1cocc1)C(OCc1ccccc1)=O > (5591) phenylmethyl 6-amino-5-cyano-4-(3-furyl)-2-methyl-4H-thiin-3-carboxylate > (5591) 5 > (5591) 4 > (5591) 4 > (5591) -4.78522539138794 > (5591) 4.3688178062439 > (5591) 3 > (5591) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -1.7500 -1.8300 0.0000 C 0 0 0 0 0 0 -2.5800 -1.3500 0.0000 C 0 0 0 0 0 0 -2.6400 -0.2900 0.0000 O 0 0 0 0 0 0 -3.4000 -1.8300 0.0000 O 0 0 0 0 0 0 -3.4000 -2.8400 0.0000 C 0 0 0 0 0 0 -2.5800 -3.3700 0.0000 C 0 0 0 0 0 0 -1.7500 -2.8400 0.0000 C 0 0 0 0 0 0 -0.8600 -3.3700 0.0000 C 0 0 0 0 0 0 -0.0200 -2.8400 0.0000 C 0 0 0 0 0 0 -0.0200 -1.8300 0.0000 C 0 0 0 0 0 0 -0.8600 -1.3500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.2900 0.0000 C 0 0 0 0 0 0 -0.0200 0.1800 0.0000 C 0 0 0 0 0 0 -0.0200 1.1900 0.0000 C 0 0 0 0 0 0 -0.8600 1.6600 0.0000 C 0 0 0 0 0 0 -1.6900 1.1900 0.0000 C 0 0 0 0 0 0 -1.6900 0.1800 0.0000 C 0 0 0 0 0 0 0.8000 1.7800 0.0000 C 0 0 0 0 0 0 1.7500 1.3600 0.0000 O 0 0 0 0 0 0 2.5800 1.8900 0.0000 C 0 0 0 0 0 0 2.4500 2.9000 0.0000 C 0 0 0 0 0 0 3.2800 3.4300 0.0000 C 0 0 0 0 0 0 4.1700 3.0800 0.0000 C 0 0 0 0 0 0 4.2900 2.0800 0.0000 C 0 0 0 0 0 0 3.4600 1.4900 0.0000 C 0 0 0 0 0 0 3.5700 0.4700 0.0000 Cl 0 0 0 0 0 0 0.8600 -1.3000 0.0000 C 0 0 0 0 0 0 1.7500 -0.8200 0.0000 N 0 0 0 0 0 0 0.8000 -3.4300 0.0000 N 0 0 0 0 0 0 -4.2900 -3.4300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 11 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 30 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 29 1 0 10 11 1 0 10 27 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 18 19 1 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 27 28 3 0 M END > (5592) ST014382 > (5592) C24H19ClN2O3 > (5592) 418.879241943359 > (5592) > (5592) 70 > (5592) H > (5592) 10 > (5592) MyriaScreenII > (5592) http://myriascreen.com/ > (5592) c12c(oc(cc2CC(N)=C(C1c1cc(COc2c(Cl)cccc2)ccc1)C#N)C)=O > (5592) 6-amino-8-{3-[(2-chlorophenoxy)methyl]phenyl}-3-methyl-1-oxo-5,8-dihydroisochr omane-7-carbonitrile > (5592) 5 > (5592) 3 > (5592) 4 > (5592) -5.63921880722046 > (5592) 6.17014122009277 > (5592) 3 > (5592) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 2.6600 -2.2700 0.0000 C 0 0 0 0 0 0 1.6700 -2.2400 0.0000 C 0 0 0 0 0 0 1.1800 -1.3700 0.0000 C 0 0 0 0 0 0 1.6900 -0.5200 0.0000 C 0 0 0 0 0 0 1.2000 0.3600 0.0000 C 0 0 0 0 0 0 1.7200 1.2100 0.0000 C 0 0 0 0 0 0 2.7100 1.2100 0.0000 C 0 0 0 0 0 0 3.2300 2.0500 0.0000 C 0 0 0 0 0 0 2.7500 2.9200 0.0000 C 0 0 0 0 0 0 1.7400 2.9500 0.0000 C 0 0 0 0 0 0 1.2200 2.0800 0.0000 C 0 0 0 0 0 0 0.1900 0.3700 0.0000 N 0 0 0 0 0 0 -0.8000 0.3700 0.0000 C 0 0 0 0 0 0 -1.5400 -0.3200 0.0000 C 0 0 0 0 0 0 -2.5000 -0.0300 0.0000 C 0 0 0 0 0 0 -3.2300 -0.7100 0.0000 C 0 0 0 0 0 0 -3.0200 -1.6700 0.0000 C 0 0 0 0 0 0 -2.0600 -1.9800 0.0000 C 0 0 0 0 0 0 -1.3200 -1.2900 0.0000 C 0 0 0 0 0 0 -4.1800 -0.4000 0.0000 Cl 0 0 0 0 0 0 -1.0300 1.3500 0.0000 O 0 0 0 0 0 0 2.6900 -0.5300 0.0000 C 0 0 0 0 0 0 3.1800 -1.3900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 23 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 22 1 0 5 6 1 0 5 12 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 13 14 1 0 13 21 2 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 16 20 1 0 17 18 2 0 18 19 1 0 22 23 2 0 M END > (5593) ST014445 > (5593) C20H16ClNO > (5593) 321.805877685547 > (5593) > (5593) 70 > (5593) A > (5593) 11 > (5593) MyriaScreenII > (5593) http://myriascreen.com/ > (5593) c1ccc(C(NC(c2cc(Cl)ccc2)=O)c2ccccc2)cc1 > (5593) N-(diphenylmethyl)(3-chlorophenyl)carboxamide > (5593) 2 > (5593) 3 > (5593) 2 > (5593) -5.30511331558228 > (5593) 6.20007705688477 > (5593) 1 > (5593) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 0.8200 2.0000 0.0000 C 0 0 0 0 0 0 0.2600 2.7900 0.0000 C 0 0 0 0 0 0 -0.7000 2.4700 0.0000 C 0 0 0 0 0 0 -0.7000 1.4700 0.0000 C 0 0 0 0 0 0 -1.5800 0.9800 0.0000 C 0 0 0 0 0 0 -2.4500 1.4700 0.0000 C 0 0 0 0 0 0 -2.4500 2.4700 0.0000 C 0 0 0 0 0 0 -1.5800 2.9600 0.0000 C 0 0 0 0 0 0 -3.3300 0.9800 0.0000 Br 0 0 0 0 0 0 -1.5800 -0.0100 0.0000 O 0 0 0 0 0 0 -2.4500 -0.5100 0.0000 C 0 0 0 0 0 0 -2.4500 -1.5000 0.0000 C 0 0 0 0 0 0 -3.3300 -2.0000 0.0000 C 0 0 0 0 0 0 -3.3300 -2.9900 0.0000 C 0 0 0 0 0 0 -2.4500 -3.4900 0.0000 C 0 0 0 0 0 0 -1.5800 -2.9900 0.0000 C 0 0 0 0 0 0 -1.5800 -2.0000 0.0000 C 0 0 0 0 0 0 -2.4500 -4.4800 0.0000 N 0 0 0 0 0 0 -1.6200 -5.0200 0.0000 O 0 0 0 0 0 0 -3.2800 -5.0600 0.0000 O 0 0 0 0 0 0 -3.3300 -0.0100 0.0000 O 0 0 0 0 0 0 0.2300 1.1800 0.0000 S 0 0 0 0 0 0 0.6100 3.7200 0.0000 C 0 0 0 0 0 0 1.6100 3.9000 0.0000 O 0 0 0 0 0 0 -0.0300 4.4800 0.0000 O 0 0 0 0 0 0 -1.0200 4.3100 0.0000 C 0 0 0 0 0 0 -1.6800 5.0600 0.0000 C 0 0 0 0 0 0 1.8400 2.0000 0.0000 N 0 0 0 0 0 0 2.3400 1.1200 0.0000 C 0 0 0 0 0 0 1.8400 0.2800 0.0000 C 0 0 0 0 0 0 3.3300 1.1200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 22 1 0 1 28 1 0 2 3 1 0 2 23 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 22 1 0 5 6 2 0 5 10 1 0 6 7 1 0 6 9 1 0 7 8 2 0 10 11 1 0 11 12 1 0 11 21 2 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 18 19 2 0 18 20 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 28 29 1 0 29 30 1 0 29 31 2 0 M CHG 2 18 1 20 -1 M END > (5594) ST014622 > (5594) C20H15BrN2O7S > (5594) 507.318389892578 > (5594) > (5594) 70 > (5594) B > (5594) 11 > (5594) MyriaScreenII > (5594) http://myriascreen.com/ > (5594) c1(c(c2ccc(c(c2s1)OC(c1ccc([N+]([O-])=O)cc1)=O)Br)C(=O)OCC)NC(=O)C > (5594) 2-(acetylamino)-6-bromo-3-(ethoxycarbonyl)benzo[b]thiophen-7-yl 4-nitrobenzoat e > (5594) 9 > (5594) 3 > (5594) 5 > (5594) -5.32271432876587 > (5594) 4.7995924949646 > (5594) 7 > (5594) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.3700 2.1100 0.0000 C 0 0 0 0 0 0 -0.2100 2.9300 0.0000 N 0 0 0 0 0 0 -1.1500 2.6300 0.0000 C 0 0 0 0 0 0 -2.0100 3.1200 0.0000 C 0 0 0 0 0 0 -2.8800 2.6300 0.0000 C 0 0 0 0 0 0 -2.8800 1.6200 0.0000 C 0 0 0 0 0 0 -2.0100 1.1300 0.0000 C 0 0 0 0 0 0 -1.1500 1.6200 0.0000 C 0 0 0 0 0 0 -0.2100 1.3200 0.0000 N 0 0 0 0 0 0 1.3700 2.1100 0.0000 N 0 0 0 0 0 0 1.8800 1.2400 0.0000 C 0 0 0 0 0 0 1.3700 0.4000 0.0000 C 0 0 0 0 0 0 1.8800 -0.4800 0.0000 C 0 0 0 0 0 0 1.3700 -1.3500 0.0000 C 0 0 0 0 0 0 0.3700 -1.3500 0.0000 C 0 0 0 0 0 0 -0.1400 -0.4800 0.0000 C 0 0 0 0 0 0 0.3700 0.4000 0.0000 C 0 0 0 0 0 0 -1.1400 -0.4800 0.0000 N 0 0 0 0 0 0 -1.6300 0.4000 0.0000 O 0 0 0 0 0 0 -1.6300 -1.3200 0.0000 O 0 0 0 0 0 0 1.8600 -2.2200 0.0000 N 0 0 0 0 0 0 1.3700 -3.1000 0.0000 O 0 0 0 0 0 0 2.8800 -2.2500 0.0000 O 0 0 0 0 0 0 2.8800 1.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 24 2 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 2 0 21 22 1 0 21 23 2 0 M CHG 4 18 1 19 -1 21 1 22 -1 M END > (5595) ST014730 > (5595) C14H9N5O5 > (5595) 327.256164550781 > (5595) > (5595) 70 > (5595) C > (5595) 11 > (5595) MyriaScreenII > (5595) http://myriascreen.com/ > (5595) c1(nc2ccccc2[nH]1)NC(c1cc([N+]([O-])=O)cc([N+]([O-])=O)c1)=O > (5595) N-benzimidazol-2-yl(3,5-dinitrophenyl)carboxamide > (5595) 10 > (5595) 4 > (5595) 0 > (5595) -3.80085182189941 > (5595) 2.07740831375122 > (5595) 5 > (5595) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 1.3000 0.0100 0.0000 C 0 0 0 0 0 0 1.3000 1.0200 0.0000 C 0 0 0 0 0 0 0.4300 1.5100 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 3.0100 0.0000 C 0 0 0 0 0 0 -1.2900 2.5100 0.0000 C 0 0 0 0 0 0 -1.2900 1.5200 0.0000 C 0 0 0 0 0 0 -0.4400 1.0200 0.0000 C 0 0 0 0 0 0 -2.1500 3.0200 0.0000 Br 0 0 0 0 0 0 2.1800 1.5200 0.0000 O 0 0 0 0 0 0 2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0100 0.0000 O 0 0 0 0 0 0 3.0300 1.0100 0.0000 C 0 0 0 0 0 0 2.1600 -1.5100 0.0000 O 0 0 0 0 0 0 0.4300 -0.4900 0.0000 C 0 0 0 0 0 0 0.4400 -1.4900 0.0000 C 0 0 0 0 0 0 -0.4300 0.0200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 15 1 0 2 3 1 0 2 10 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 11 12 1 0 11 14 2 0 12 13 1 0 15 16 1 0 15 17 2 0 M END > (5596) ST014740 > (5596) C12H11BrO4 > (5596) 299.120941162109 > (5596) > (5596) 70 > (5596) D > (5596) 11 > (5596) MyriaScreenII > (5596) http://myriascreen.com/ > (5596) C(C(C(=O)OC)C(=O)C)(c1ccc(cc1)Br)=O > (5596) methyl 2-[(4-bromophenyl)carbonyl]-3-oxobutanoate > (5596) 4 > (5596) 4 > (5596) 4 > (5596) -3.47929859161377 > (5596) 1.35969924926758 > (5596) 4 > (5596) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -4.3200 -2.7600 0.0000 C 0 0 0 0 0 0 -4.3200 -1.7900 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2800 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7600 0.0000 C 0 0 0 0 0 0 -2.6000 -2.7600 0.0000 C 0 0 0 0 0 0 -3.4600 -3.2500 0.0000 C 0 0 0 0 0 0 -1.7200 -1.2800 0.0000 S 0 0 0 0 0 0 -1.2300 -2.1400 0.0000 O 0 0 0 0 0 0 -2.2400 -0.3900 0.0000 O 0 0 0 0 0 0 -0.8600 -0.7600 0.0000 N 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7600 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 N 0 0 0 0 0 0 2.6100 -0.7300 0.0000 C 0 0 0 0 0 0 3.4700 -1.2500 0.0000 C 0 0 0 0 0 0 4.3200 -0.7300 0.0000 C 0 0 0 0 0 0 0.8700 0.2400 0.0000 O 0 0 0 0 0 0 -0.8600 0.2400 0.0000 C 0 0 0 0 0 0 0.0100 0.7600 0.0000 C 0 0 0 0 0 0 0.0100 1.7300 0.0000 C 0 0 0 0 0 0 -0.8600 2.2500 0.0000 C 0 0 0 0 0 0 -0.8800 3.2500 0.0000 C 0 0 0 0 0 0 -1.7200 1.7300 0.0000 C 0 0 0 0 0 0 -1.7200 0.7300 0.0000 C 0 0 0 0 0 0 0.8900 2.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 10 18 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 1 0 14 15 1 0 15 16 2 0 18 19 1 0 18 24 2 0 19 20 2 0 20 21 1 0 20 25 1 0 21 22 1 0 21 23 2 0 23 24 1 0 M END > (5597) ST014761 > (5597) C19H22N2O3S > (5597) 358.461364746094 > (5597) > (5597) 70 > (5597) E > (5597) 11 > (5597) MyriaScreenII > (5597) http://myriascreen.com/ > (5597) c1ccc(S(N(CC(=O)NCC=C)c2cc(C)c(cc2)C)(=O)=O)cc1 > (5597) 2-[(3,4-dimethylphenyl)(phenylsulfonyl)amino]-N-prop-2-enylacetamide > (5597) 5 > (5597) 4 > (5597) 4 > (5597) -4.81273746490479 > (5597) 3.85427618026733 > (5597) 3 > (5597) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 2.8800 3.1900 0.0000 C 0 0 0 0 0 0 3.5400 2.4200 0.0000 C 0 0 0 0 0 0 3.2300 1.4900 0.0000 C 0 0 0 0 0 0 2.2600 1.2900 0.0000 C 0 0 0 0 0 0 1.5800 2.0400 0.0000 C 0 0 0 0 0 0 1.8900 2.9700 0.0000 C 0 0 0 0 0 0 0.5900 1.8200 0.0000 Br 0 0 0 0 0 0 1.9500 0.3300 0.0000 N 0 0 0 0 0 0 2.6100 -0.4100 0.0000 C 0 0 0 0 0 0 2.3000 -1.3800 0.0000 N 0 0 0 0 0 0 2.8800 -2.1700 0.0000 C 0 0 0 0 0 0 3.8800 -2.1700 0.0000 S 0 0 0 0 0 0 2.3000 -2.9700 0.0000 S 0 0 0 0 0 0 1.3400 -2.6700 0.0000 C 0 0 0 0 0 0 1.3400 -1.6800 0.0000 C 0 0 0 0 0 0 0.5400 -1.0700 0.0000 O 0 0 0 0 0 0 0.5000 -3.1900 0.0000 C 0 0 0 0 0 0 -0.4000 -2.7000 0.0000 C 0 0 0 0 0 0 -0.4000 -1.6800 0.0000 C 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -2.1200 -1.7100 0.0000 C 0 0 0 0 0 0 -2.1200 -2.7000 0.0000 C 0 0 0 0 0 0 -1.2600 -3.1900 0.0000 C 0 0 0 0 0 0 -2.9900 -1.1800 0.0000 N 0 0 0 0 0 0 -2.9500 -0.1900 0.0000 C 0 0 0 0 0 0 -3.8100 0.3300 0.0000 C 0 0 0 0 0 0 -3.8500 -1.6800 0.0000 C 0 0 0 0 0 0 -3.8800 -2.6700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 17 2 0 15 16 2 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 24 25 1 0 24 27 1 0 25 26 1 0 27 28 1 0 M END > (5598) ST014787 > (5598) C21H22BrN3OS2 > (5598) 476.461303710938 > (5598) > (5598) 70 > (5598) F > (5598) 11 > (5598) MyriaScreenII > (5598) http://myriascreen.com/ > (5598) c1ccc(NCN2C(SC(/C2=O)=C/c2ccc(cc2)N(CC)CC)=S)c(Br)c1 > (5598) 5-{[4-(diethylamino)phenyl]methylene}-3-{[(2-bromophenyl)amino]methyl}-2-thiox o-1,3-thiazolidin-4-one > (5598) 4 > (5598) 4 > (5598) 4 > (5598) -5.59956550598145 > (5598) 5.36042165756226 > (5598) 1 > (5598) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 4.0400 1.2900 0.0000 C 0 0 0 0 0 0 3.3700 2.0300 0.0000 C 0 0 0 0 0 0 2.3900 1.8300 0.0000 C 0 0 0 0 0 0 2.0700 0.8800 0.0000 C 0 0 0 0 0 0 2.7400 0.1500 0.0000 C 0 0 0 0 0 0 3.7300 0.3300 0.0000 C 0 0 0 0 0 0 2.2400 -0.7200 0.0000 C 0 0 0 0 0 0 1.2700 -0.5100 0.0000 C 0 0 0 0 0 0 1.1600 0.4600 0.0000 N 0 0 0 0 0 0 0.2900 0.9700 0.0000 C 0 0 0 0 0 0 -0.5800 0.4600 0.0000 C 0 0 0 0 0 0 -1.4500 0.9700 0.0000 C 0 0 0 0 0 0 -2.3200 0.4600 0.0000 C 0 0 0 0 0 0 -2.3200 -0.5200 0.0000 C 0 0 0 0 0 0 -1.4500 -1.0300 0.0000 C 0 0 0 0 0 0 -0.5800 -0.5200 0.0000 C 0 0 0 0 0 0 -3.1700 -1.0300 0.0000 N 0 0 0 0 0 0 -3.1700 -2.0300 0.0000 O 0 0 0 0 0 0 -4.0400 -0.5200 0.0000 O 0 0 0 0 0 0 0.2900 1.9800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 20 2 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 2 0 17 19 1 0 M CHG 2 17 1 19 -1 M END > (5599) ST014789 > (5599) C15H12N2O3 > (5599) 268.27197265625 > (5599) > (5599) 70 > (5599) G > (5599) 11 > (5599) MyriaScreenII > (5599) http://myriascreen.com/ > (5599) c1ccc2N(C(c3ccc([N+]([O-])=O)cc3)=O)CCc2c1 > (5599) indolinyl 4-nitrophenyl ketone > (5599) 5 > (5599) 4 > (5599) 0 > (5599) -4.24561071395874 > (5599) 3.50215244293213 > (5599) 3 > (5599) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -3.9000 -2.7100 0.0000 C 0 0 0 0 0 0 -3.8800 -1.7200 0.0000 C 0 0 0 0 0 0 -3.0100 -1.2400 0.0000 C 0 0 0 0 0 0 -2.1500 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -2.7400 0.0000 C 0 0 0 0 0 0 -3.0100 -3.2500 0.0000 C 0 0 0 0 0 0 -1.2800 -1.2400 0.0000 S 0 0 0 0 0 0 -1.7700 -0.3700 0.0000 O 0 0 0 0 0 0 -0.7700 -2.1200 0.0000 O 0 0 0 0 0 0 -0.4100 -0.7600 0.0000 N 0 0 0 0 0 0 0.4500 -1.2400 0.0000 C 0 0 0 0 0 0 1.3200 -0.7600 0.0000 C 0 0 0 0 0 0 1.3400 0.2300 0.0000 O 0 0 0 0 0 0 2.1800 -1.2700 0.0000 N 0 0 0 0 0 0 3.0300 -0.7600 0.0000 C 0 0 0 0 0 0 3.9000 -1.2400 0.0000 C 0 0 0 0 0 0 3.9000 -2.2600 0.0000 O 0 0 0 0 0 0 3.0300 -2.7700 0.0000 C 0 0 0 0 0 0 2.1800 -2.2600 0.0000 C 0 0 0 0 0 0 -0.4100 0.2500 0.0000 C 0 0 0 0 0 0 -1.2800 0.7300 0.0000 C 0 0 0 0 0 0 -1.2800 1.7200 0.0000 C 0 0 0 0 0 0 -0.4100 2.2300 0.0000 C 0 0 0 0 0 0 0.4500 1.7500 0.0000 C 0 0 0 0 0 0 0.4500 0.7300 0.0000 C 0 0 0 0 0 0 -0.4000 3.2500 0.0000 Cl 0 0 0 0 0 0 -2.1700 2.2300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 10 20 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 23 26 1 0 24 25 2 0 M END > (5600) ST014796 > (5600) C18H18Cl2N2O4S > (5600) 429.323394775391 > (5600) > (5600) 70 > (5600) H > (5600) 11 > (5600) MyriaScreenII > (5600) http://myriascreen.com/ > (5600) c1ccc(S(N(CC(N2CCOCC2)=O)c2cc(Cl)c(cc2)Cl)(=O)=O)cc1 > (5600) 2-[(3,4-dichlorophenyl)(phenylsulfonyl)amino]-1-morpholin-4-ylethan-1-one > (5600) 6 > (5600) 4 > (5600) 2 > (5600) -4.78452205657959 > (5600) 3.0800952911377 > (5600) 4 > (5600) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -3.0300 1.0000 0.0000 N 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 N 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 2.5000 0.0000 O 0 0 0 0 0 0 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 N 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -3.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 N 0 0 0 0 0 0 1.3000 1.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 N 0 0 0 0 0 0 3.0300 1.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 C 0 0 0 0 0 0 4.7600 1.5000 0.0000 C 0 0 0 0 0 0 4.7600 2.5000 0.0000 C 0 0 0 0 0 0 3.9000 3.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 O 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 0.0000 0.0000 C 0 0 0 0 0 0 -4.7600 1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 28 1 0 2 3 2 0 2 25 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 2 0 11 12 1 0 12 13 1 0 13 14 1 0 16 17 1 0 16 24 2 0 17 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (5601) L196312 > (5601) C21H25N5O2 > (5601) 379.462005615234 > (5601) > (5601) 71 > (5601) A > (5601) 2 > (5601) MyriaScreenII > (5601) http://myriascreen.com/ > (5601) n12c(nc3c(c1=O)cc(c(n3CCC)=N)C(NC1CCCCC1)=O)cccc2 > (5601) N-cyclohexyl(2-imino-5-oxo-1-propyl(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]p yrimidin-3-yl))carboxamide > (5601) 7 > (5601) 4 > (5601) 4 > (5601) -4.67929553985596 > (5601) 3.32942700386047 > (5601) 2 > (5601) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1700 1.2500 0.0000 N 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 2.7500 0.0000 O 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 N 0 0 0 0 0 0 3.9000 1.7500 0.0000 C 0 0 0 0 0 0 2.1600 2.7500 0.0000 O 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 2 0 2 20 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 2 0 11 12 1 0 12 13 1 0 13 14 1 0 16 17 1 0 16 19 2 0 17 18 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (5602) L196320 > (5602) C16H17N5O2 > (5602) 311.343475341797 > (5602) > (5602) 71 > (5602) B > (5602) 2 > (5602) MyriaScreenII > (5602) http://myriascreen.com/ > (5602) n12c(nc3c(c1=O)cc(c(n3CCC)=N)C(NC)=O)cccc2 > (5602) (2-imino-5-oxo-1-propyl(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyrimidin-3-y l))-N-methylcarboxamide > (5602) 7 > (5602) 4 > (5602) 3 > (5602) -3.64752960205078 > (5602) 1.05401086807251 > (5602) 2 > (5602) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -3.0300 1.2500 0.0000 N 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 N 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 2.7500 0.0000 O 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 N 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 4.7600 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 2.7500 0.0000 O 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 25 1 0 2 3 2 0 2 22 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 2 0 11 12 1 0 12 13 1 0 13 14 1 0 16 17 1 0 16 21 2 0 17 18 1 0 18 19 1 0 19 20 2 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (5603) L196436 > (5603) C18H19N5O2 > (5603) 337.38134765625 > (5603) > (5603) 71 > (5603) C > (5603) 2 > (5603) MyriaScreenII > (5603) http://myriascreen.com/ > (5603) n12c(nc3c(c1=O)cc(c(n3CCC)=N)C(NCC=C)=O)cccc2 > (5603) (2-imino-5-oxo-1-propyl(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyrimidin-3-y l))-N-prop-2-enylcarboxamide > (5603) 7 > (5603) 4 > (5603) 5 > (5603) -4.02253150939941 > (5603) 1.82989192008972 > (5603) 2 > (5603) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -3.3200 1.4400 0.0000 N 0 0 0 0 0 0 -3.3200 0.4800 0.0000 C 0 0 0 0 0 0 -2.4900 0.0000 0.0000 N 0 0 0 0 0 0 -1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 1.4400 0.0000 C 0 0 0 0 0 0 -2.4900 1.9200 0.0000 C 0 0 0 0 0 0 -2.4900 2.8800 0.0000 O 0 0 0 0 0 0 -0.8300 1.9200 0.0000 C 0 0 0 0 0 0 0.0000 1.4400 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.0000 0.0000 N 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 -1.4400 0.0000 C 0 0 0 0 0 0 -1.6600 -2.4000 0.0000 O 0 0 0 0 0 0 -2.4900 -2.8800 0.0000 C 0 0 0 0 0 0 -3.3200 -2.4000 0.0000 C 0 0 0 0 0 0 -2.4900 -0.9600 0.0000 C 0 0 0 0 0 0 0.8300 0.0000 0.0000 N 0 0 0 0 0 0 0.8300 1.9200 0.0000 C 0 0 0 0 0 0 1.6600 1.4400 0.0000 N 0 0 0 0 0 0 2.4900 1.9200 0.0000 C 0 0 0 0 0 0 3.3300 1.4400 0.0000 C 0 0 0 0 0 0 3.3300 0.4800 0.0000 O 0 0 0 0 0 0 4.1600 0.0000 0.0000 C 0 0 0 0 0 0 4.9900 0.4800 0.0000 C 0 0 0 0 0 0 4.1600 1.9200 0.0000 C 0 0 0 0 0 0 0.8300 2.8800 0.0000 O 0 0 0 0 0 0 -4.1600 0.0000 0.0000 C 0 0 0 0 0 0 -4.9900 0.4800 0.0000 C 0 0 0 0 0 0 -4.9900 1.4400 0.0000 C 0 0 0 0 0 0 -4.1600 1.9200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 31 1 0 2 3 2 0 2 28 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 19 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 19 27 2 0 20 21 1 0 21 22 1 0 22 23 1 0 22 26 1 0 23 24 1 0 24 25 1 0 25 26 1 0 28 29 2 0 29 30 1 0 30 31 2 0 M END > (5604) L196711 > (5604) C22H21N5O4 > (5604) 419.440032958984 > (5604) > (5604) 71 > (5604) D > (5604) 2 > (5604) MyriaScreenII > (5604) http://myriascreen.com/ > (5604) n12c(nc3c(c1=O)cc(c(n3Cc1occc1)=N)C(NCC1OCCC1)=O)cccc2 > (5604) [1-(2-furylmethyl)-2-imino-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyri midin-3-yl)]-N-(oxolan-2-ylmethyl)carboxamide > (5604) 9 > (5604) 4 > (5604) 5 > (5604) -4.34257221221924 > (5604) 1.78319191932678 > (5604) 4 > (5604) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -2.9700 1.2200 0.0000 N 0 0 0 0 0 0 -2.9700 0.2400 0.0000 C 0 0 0 0 0 0 -2.1200 -0.2400 0.0000 N 0 0 0 0 0 0 -1.2700 0.2400 0.0000 C 0 0 0 0 0 0 -1.2700 1.2200 0.0000 C 0 0 0 0 0 0 -2.1200 1.7100 0.0000 C 0 0 0 0 0 0 -2.1200 2.6900 0.0000 O 0 0 0 0 0 0 -0.4200 1.7100 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 -1.2700 -1.7100 0.0000 C 0 0 0 0 0 0 -1.2700 -2.6900 0.0000 O 0 0 0 0 0 0 -2.1200 -3.1800 0.0000 C 0 0 0 0 0 0 -2.9700 -2.6900 0.0000 C 0 0 0 0 0 0 -2.1200 -1.2200 0.0000 C 0 0 0 0 0 0 1.2700 -0.2400 0.0000 N 0 0 0 0 0 0 1.2700 1.7100 0.0000 C 0 0 0 0 0 0 2.1200 1.2200 0.0000 N 0 0 0 0 0 0 2.9700 1.7100 0.0000 C 0 0 0 0 0 0 2.9700 2.6900 0.0000 C 0 0 0 0 0 0 3.8200 3.1800 0.0000 C 0 0 0 0 0 0 4.6700 2.6900 0.0000 C 0 0 0 0 0 0 4.6700 1.7100 0.0000 C 0 0 0 0 0 0 3.8200 1.2200 0.0000 C 0 0 0 0 0 0 1.2700 2.6900 0.0000 O 0 0 0 0 0 0 -3.8200 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6700 0.2400 0.0000 C 0 0 0 0 0 0 -4.6700 1.2200 0.0000 C 0 0 0 0 0 0 -3.8200 1.7100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 31 1 0 2 3 2 0 2 28 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 19 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 19 27 2 0 20 21 1 0 21 22 1 0 21 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 28 29 2 0 29 30 1 0 30 31 2 0 M END > (5605) L196746 > (5605) C23H23N5O3 > (5605) 417.467529296875 > (5605) > (5605) 71 > (5605) E > (5605) 2 > (5605) MyriaScreenII > (5605) http://myriascreen.com/ > (5605) n12c(nc3c(c1=O)cc(c(n3Cc1occc1)=N)C(NC1CCCCC1)=O)cccc2 > (5605) N-cyclohexyl[1-(2-furylmethyl)-2-imino-5-oxo(1,6-dihydropyridino[2,3-d]pyridin o[1,2-a]pyrimidin-3-yl)]carboxamide > (5605) 8 > (5605) 4 > (5605) 4 > (5605) -4.88272905349731 > (5605) 3.53922891616821 > (5605) 3 > (5605) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.5400 1.4600 0.0000 N 0 0 0 0 0 0 -2.5400 0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 0.0000 0.0000 N 0 0 0 0 0 0 -0.8500 0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 1.4600 0.0000 C 0 0 0 0 0 0 -1.6900 1.9500 0.0000 C 0 0 0 0 0 0 -1.6900 2.9300 0.0000 O 0 0 0 0 0 0 0.0000 1.9500 0.0000 C 0 0 0 0 0 0 0.8500 1.4600 0.0000 C 0 0 0 0 0 0 0.8500 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 -0.9800 0.0000 C 0 0 0 0 0 0 -0.8400 -1.4600 0.0000 C 0 0 0 0 0 0 -0.8400 -2.4400 0.0000 O 0 0 0 0 0 0 -1.6900 -2.9300 0.0000 C 0 0 0 0 0 0 -2.5400 -2.4400 0.0000 C 0 0 0 0 0 0 -1.6900 -0.9800 0.0000 C 0 0 0 0 0 0 1.6900 0.0000 0.0000 N 0 0 0 0 0 0 1.6900 1.9500 0.0000 C 0 0 0 0 0 0 2.5400 1.4600 0.0000 N 0 0 0 0 0 0 3.3800 1.9500 0.0000 C 0 0 0 0 0 0 4.2300 1.4600 0.0000 C 0 0 0 0 0 0 1.6900 2.9300 0.0000 O 0 0 0 0 0 0 -3.3800 0.0000 0.0000 C 0 0 0 0 0 0 -4.2300 0.4900 0.0000 C 0 0 0 0 0 0 -4.2300 1.4600 0.0000 C 0 0 0 0 0 0 -3.3800 1.9500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 27 1 0 2 3 2 0 2 24 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 19 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (5606) L196770 > (5606) C19H17N5O3 > (5606) 363.375885009766 > (5606) > (5606) 71 > (5606) F > (5606) 2 > (5606) MyriaScreenII > (5606) http://myriascreen.com/ > (5606) n12c(nc3c(c1=O)cc(c(n3Cc1occc1)=N)C(NCC)=O)cccc2 > (5606) N-ethyl[1-(2-furylmethyl)-2-imino-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1,2 -a]pyrimidin-3-yl)]carboxamide > (5606) 8 > (5606) 4 > (5606) 4 > (5606) -4.07153415679932 > (5606) 1.76062977313995 > (5606) 3 > (5606) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -2.9100 1.2000 0.0000 N 0 0 0 0 0 0 -2.9100 0.2400 0.0000 C 0 0 0 0 0 0 -2.0800 -0.2400 0.0000 N 0 0 0 0 0 0 -1.2500 0.2400 0.0000 C 0 0 0 0 0 0 -1.2500 1.2000 0.0000 C 0 0 0 0 0 0 -2.0800 1.6800 0.0000 C 0 0 0 0 0 0 -2.0800 2.6400 0.0000 O 0 0 0 0 0 0 -0.4100 1.6800 0.0000 C 0 0 0 0 0 0 0.4100 1.2000 0.0000 C 0 0 0 0 0 0 0.4100 0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4100 -1.2000 0.0000 C 0 0 0 0 0 0 -1.2400 -1.6800 0.0000 C 0 0 0 0 0 0 -1.2400 -2.6400 0.0000 O 0 0 0 0 0 0 -2.0800 -3.1200 0.0000 C 0 0 0 0 0 0 -2.9100 -2.6400 0.0000 C 0 0 0 0 0 0 -2.0800 -1.2000 0.0000 C 0 0 0 0 0 0 1.2500 -0.2400 0.0000 N 0 0 0 0 0 0 1.2500 1.6800 0.0000 C 0 0 0 0 0 0 2.0800 1.2000 0.0000 N 0 0 0 0 0 0 2.9100 1.6800 0.0000 C 0 0 0 0 0 0 3.7400 1.2000 0.0000 C 0 0 0 0 0 0 4.5700 1.6800 0.0000 C 0 0 0 0 0 0 3.7400 3.1200 0.0000 C 0 0 0 0 0 0 2.9100 2.6400 0.0000 C 0 0 0 0 0 0 1.2500 2.6400 0.0000 O 0 0 0 0 0 0 -3.7400 -0.2400 0.0000 C 0 0 0 0 0 0 -4.5700 0.2400 0.0000 C 0 0 0 0 0 0 -4.5700 1.2000 0.0000 C 0 0 0 0 0 0 -3.7400 1.6800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 30 1 0 2 3 2 0 2 27 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 19 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 19 26 2 0 20 21 1 0 21 22 1 0 21 25 1 0 22 23 1 0 23 24 1 0 24 25 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (5607) L196789 > (5607) C22H21N5O3 > (5607) 403.440643310547 > (5607) > (5607) 71 > (5607) G > (5607) 2 > (5607) MyriaScreenII > (5607) http://myriascreen.com/ > (5607) n12c(nc3c(c1=O)cc(c(n3Cc1occc1)=N)C(NC1CCCC1)=O)cccc2 > (5607) N-cyclopentyl[1-(2-furylmethyl)-2-imino-5-oxo(1,6-dihydropyridino[2,3-d]pyridi no[1,2-a]pyrimidin-3-yl)]carboxamide > (5607) 8 > (5607) 4 > (5607) 4 > (5607) -4.65117883682251 > (5607) 3.04160380363464 > (5607) 3 > (5607) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -3.9000 1.2500 0.0000 N 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 N 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 2.7500 0.0000 O 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 N 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.7500 0.0000 C 0 0 0 0 0 0 4.7600 1.2500 0.0000 O 0 0 0 0 0 0 5.6300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 2.7500 0.0000 O 0 0 0 0 0 0 -4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 -5.6300 0.2500 0.0000 C 0 0 0 0 0 0 -5.6300 1.2500 0.0000 C 0 0 0 0 0 0 -4.7600 1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 27 1 0 2 3 2 0 2 24 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 2 0 11 12 1 0 12 13 1 0 13 14 1 0 16 17 1 0 16 23 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (5608) L196983 > (5608) C19H23N5O3 > (5608) 369.423522949219 > (5608) > (5608) 71 > (5608) H > (5608) 2 > (5608) MyriaScreenII > (5608) http://myriascreen.com/ > (5608) n12c(nc3c(c1=O)cc(c(n3CCC)=N)C(NCCCOC)=O)cccc2 > (5608) (2-imino-5-oxo-1-propyl(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyrimidin-3-y l))-N-(3-methoxypropyl)carboxamide > (5608) 8 > (5608) 4 > (5608) 7 > (5608) -4.01003313064575 > (5608) 1.30552423000336 > (5608) 3 > (5608) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -3.3800 0.7300 0.0000 N 0 0 0 0 0 0 -3.3800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5400 -0.7300 0.0000 N 0 0 0 0 0 0 -1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 0.7300 0.0000 C 0 0 0 0 0 0 -2.5400 1.2200 0.0000 C 0 0 0 0 0 0 -2.5400 2.2000 0.0000 O 0 0 0 0 0 0 -0.8500 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8500 -0.7300 0.0000 N 0 0 0 0 0 0 -0.8500 -1.7100 0.0000 C 0 0 0 0 0 0 0.0000 -2.2000 0.0000 C 0 0 0 0 0 0 0.8500 -0.7300 0.0000 N 0 0 0 0 0 0 0.8500 1.2200 0.0000 C 0 0 0 0 0 0 1.6900 0.7300 0.0000 N 0 0 0 0 0 0 2.5400 1.2200 0.0000 C 0 0 0 0 0 0 3.3800 0.7300 0.0000 C 0 0 0 0 0 0 4.2300 1.2200 0.0000 C 0 0 0 0 0 0 5.0800 -0.2400 0.0000 C 0 0 0 0 0 0 4.2300 -0.7300 0.0000 C 0 0 0 0 0 0 3.3800 -0.2400 0.0000 O 0 0 0 0 0 0 0.8500 2.2000 0.0000 O 0 0 0 0 0 0 -4.2300 -0.7300 0.0000 C 0 0 0 0 0 0 -5.0800 -0.2400 0.0000 C 0 0 0 0 0 0 -5.0800 0.7300 0.0000 C 0 0 0 0 0 0 -4.2300 1.2200 0.0000 C 0 0 0 0 0 0 -4.2300 -1.7100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 27 1 0 2 3 2 0 2 24 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 15 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 22 1 0 19 20 1 0 20 21 1 0 21 22 1 0 24 25 2 0 24 28 1 0 25 26 1 0 26 27 2 0 M END > (5609) L197033 > (5609) C20H23N5O3 > (5609) 381.434509277344 > (5609) > (5609) 71 > (5609) A > (5609) 3 > (5609) MyriaScreenII > (5609) http://myriascreen.com/ > (5609) n12c(nc3c(c1=O)cc(c(n3CC)=N)C(NCC1CCCO1)=O)c(ccc2)C > (5609) (1-ethyl-2-imino-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyri midin-3-yl))-N-(oxolan-2-ylmethyl)carboxamide > (5609) 8 > (5609) 4 > (5609) 4 > (5609) -4.14231777191162 > (5609) 1.58690416812897 > (5609) 3 > (5609) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -2.1700 2.2500 0.0000 N 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 N 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 2.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.7500 0.0000 C 0 0 0 0 0 0 -1.3000 3.7500 0.0000 O 0 0 0 0 0 0 0.4300 2.7500 0.0000 C 0 0 0 0 0 0 1.3000 2.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 N 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 2.1700 -2.2500 0.0000 N 0 0 0 0 0 0 2.1700 -3.2500 0.0000 C 0 0 0 0 0 0 3.0300 -3.7500 0.0000 C 0 0 0 0 0 0 3.9000 -3.2500 0.0000 O 0 0 0 0 0 0 3.9000 -2.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 2.1700 0.7500 0.0000 N 0 0 0 0 0 0 2.1700 2.7500 0.0000 C 0 0 0 0 0 0 3.0300 2.2500 0.0000 N 0 0 0 0 0 0 -3.0300 0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 2.2500 0.0000 C 0 0 0 0 0 0 -3.0300 2.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 27 1 0 2 3 2 0 2 24 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 22 1 0 10 11 1 0 10 21 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 22 23 3 0 24 25 2 0 24 28 1 0 25 26 1 0 26 27 2 0 M END > (5610) L197092 > (5610) C20H22N6O2 > (5610) 378.433929443359 > (5610) > (5610) 71 > (5610) B > (5610) 3 > (5610) MyriaScreenII > (5610) http://myriascreen.com/ > (5610) n12c(nc3c(c1=O)cc(c(n3CCCN1CCOCC1)=N)C#N)c(ccc2)C > (5610) 2-imino-10-methyl-1-(3-morpholin-4-ylpropyl)-5-oxo-1,6-dihydropyridino[2,3-d]p yridino[1,2-a]pyrimidine-3-carbonitrile > (5610) 8 > (5610) 4 > (5610) 3 > (5610) -3.77045798301697 > (5610) 6.42730444669724E-02 > (5610) 2 > (5610) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.7500 0.0000 N 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 N 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 2.2500 0.0000 O 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 N 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 N 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 N 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 2.2500 0.0000 O 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 2 0 2 20 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 15 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 1 0 20 21 2 0 20 24 1 0 21 22 1 0 22 23 2 0 M END > (5611) L197130 > (5611) C17H19N5O2 > (5611) 325.370361328125 > (5611) > (5611) 71 > (5611) C > (5611) 3 > (5611) MyriaScreenII > (5611) http://myriascreen.com/ > (5611) n12c(nc3c(c1=O)cc(c(n3CC)=N)C(NCC)=O)c(ccc2)C > (5611) N-ethyl(1-ethyl-2-imino-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1,2 -a]pyrimidin-3-yl))carboxamide > (5611) 7 > (5611) 4 > (5611) 3 > (5611) -3.87130093574524 > (5611) 1.56436121463776 > (5611) 2 > (5611) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.7500 0.0000 N 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 N 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 2.2500 0.0000 O 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 N 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7500 0.0000 N 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.7500 0.0000 N 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 4.7600 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 2.2500 0.0000 O 0 0 0 0 0 0 -3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 -4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 1 0 2 3 2 0 2 21 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 15 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 1 0 15 16 1 0 15 20 2 0 16 17 1 0 17 18 1 0 18 19 2 0 21 22 2 0 21 25 1 0 22 23 1 0 23 24 2 0 M END > (5612) L197157 > (5612) C18H19N5O2 > (5612) 337.38134765625 > (5612) > (5612) 71 > (5612) D > (5612) 3 > (5612) MyriaScreenII > (5612) http://myriascreen.com/ > (5612) n12c(nc3c(c1=O)cc(c(n3CC)=N)C(NCC=C)=O)c(ccc2)C > (5612) (1-ethyl-2-imino-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyri midin-3-yl))-N-prop-2-enylcarboxamide > (5612) 7 > (5612) 4 > (5612) 4 > (5612) -4.02573871612549 > (5612) 1.84343445301056 > (5612) 2 > (5612) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.1700 1.5000 0.0000 N 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 N 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 3.0000 0.0000 O 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 1.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 N 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 2.1700 -3.0000 0.0000 O 0 0 0 0 0 0 3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 N 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 1.5000 0.0000 N 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 3.0000 0.0000 O 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 25 1 0 2 3 2 0 2 22 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 1 0 18 21 2 0 19 20 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (5613) L197262 > (5613) C17H19N5O3 > (5613) 341.369750976563 > (5613) > (5613) 71 > (5613) E > (5613) 3 > (5613) MyriaScreenII > (5613) http://myriascreen.com/ > (5613) n12c(nc3c(c1=O)cc(c(n3CCCOC)=N)C(NC)=O)cccc2 > (5613) [2-imino-1-(3-methoxypropyl)-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]py rimidin-3-yl)]-N-methylcarboxamide > (5613) 8 > (5613) 4 > (5613) 5 > (5613) -3.55875515937805 > (5613) 0.311928063631058 > (5613) 3 > (5613) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.5000 0.0000 N 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 3.0000 0.0000 O 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 O 0 0 0 0 0 0 1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 N 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 1.5000 0.0000 N 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 4.3300 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 3.0000 0.0000 O 0 0 0 0 0 0 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 1.5000 0.0000 C 0 0 0 0 0 0 -3.4600 2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 25 1 0 2 3 2 0 2 22 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 17 1 0 10 11 1 0 10 16 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (5614) L197289 > (5614) C17H19N5O3 > (5614) 341.369750976563 > (5614) > (5614) 71 > (5614) F > (5614) 3 > (5614) MyriaScreenII > (5614) http://myriascreen.com/ > (5614) n12c(nc3c(c1=O)cc(c(n3CCOC)=N)C(NCC)=O)cccc2 > (5614) N-ethyl[2-imino-1-(2-methoxyethyl)-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1, 2-a]pyrimidin-3-yl)]carboxamide > (5614) 8 > (5614) 4 > (5614) 5 > (5614) -3.51754283905029 > (5614) 0.199232578277588 > (5614) 3 > (5614) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -2.9600 1.2200 0.0000 N 0 0 0 0 0 0 -2.9600 0.2400 0.0000 C 0 0 0 0 0 0 -2.1200 -0.2400 0.0000 N 0 0 0 0 0 0 -1.2700 0.2400 0.0000 C 0 0 0 0 0 0 -1.2700 1.2200 0.0000 C 0 0 0 0 0 0 -2.1200 1.7100 0.0000 C 0 0 0 0 0 0 -2.1200 2.6900 0.0000 O 0 0 0 0 0 0 -0.4200 1.7100 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 0.4200 -1.7100 0.0000 C 0 0 0 0 0 0 0.4200 -2.6900 0.0000 C 0 0 0 0 0 0 1.2700 -3.1800 0.0000 O 0 0 0 0 0 0 2.1200 -2.6900 0.0000 C 0 0 0 0 0 0 1.2700 -0.2400 0.0000 N 0 0 0 0 0 0 1.2700 1.7100 0.0000 C 0 0 0 0 0 0 2.1200 1.2200 0.0000 N 0 0 0 0 0 0 2.9600 1.7100 0.0000 C 0 0 0 0 0 0 3.8100 1.2200 0.0000 C 0 0 0 0 0 0 4.6600 1.7100 0.0000 C 0 0 0 0 0 0 3.8100 3.1800 0.0000 C 0 0 0 0 0 0 2.9600 2.6900 0.0000 C 0 0 0 0 0 0 1.2700 2.6900 0.0000 O 0 0 0 0 0 0 -3.8100 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6600 0.2400 0.0000 C 0 0 0 0 0 0 -4.6600 1.2200 0.0000 C 0 0 0 0 0 0 -3.8100 1.7100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 29 1 0 2 3 2 0 2 26 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 18 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 1 0 18 25 2 0 19 20 1 0 20 21 1 0 20 24 1 0 21 22 1 0 22 23 1 0 23 24 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (5615) L197483 > (5615) C21H25N5O3 > (5615) 395.461395263672 > (5615) > (5615) 71 > (5615) G > (5615) 3 > (5615) MyriaScreenII > (5615) http://myriascreen.com/ > (5615) n12c(nc3c(c1=O)cc(c(n3CCCOC)=N)C(NC1CCCC1)=O)cccc2 > (5615) N-cyclopentyl[2-imino-1-(3-methoxypropyl)-5-oxo(1,6-dihydropyridino[2,3-d]pyri dino[1,2-a]pyrimidin-3-yl)]carboxamide > (5615) 8 > (5615) 4 > (5615) 6 > (5615) -4.35896778106689 > (5615) 2.08971428871155 > (5615) 3 > (5615) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.7500 0.0000 N 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 N 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 2.2500 0.0000 O 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 N 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7500 0.0000 N 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.7500 0.0000 N 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 N 0 0 0 0 0 0 3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 4.7600 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 2.2500 0.0000 O 0 0 0 0 0 0 -3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 -4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 27 1 0 2 3 2 0 2 24 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 15 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 1 0 15 16 1 0 15 23 2 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 22 1 0 20 21 1 0 24 25 2 0 24 28 1 0 25 26 1 0 26 27 2 0 M END > (5616) L197556 > (5616) C20H24N6O2 > (5616) 380.449798583984 > (5616) > (5616) 71 > (5616) H > (5616) 3 > (5616) MyriaScreenII > (5616) http://myriascreen.com/ > (5616) n12c(nc3c(c1=O)cc(c(n3CC)=N)C(N1CCN(CC1)C)=O)c(ccc2)C > (5616) 1-ethyl-2-imino-10-methyl-3-[(4-methylpiperazinyl)carbonyl]-1,6-dihydropyridin o[2,3-d]pyridino[1,2-a]pyrimidin-5-one > (5616) 8 > (5616) 4 > (5616) 2 > (5616) -4.13712787628174 > (5616) 1.15247523784637 > (5616) 2 > (5616) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.7500 0.0000 N 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 N 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 2.2500 0.0000 O 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 N 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 N 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 N 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.7500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 O 0 0 0 0 0 0 3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 2.2500 0.0000 O 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 26 1 0 2 3 2 0 2 23 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 15 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 1 0 15 16 1 0 15 22 2 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 23 24 2 0 23 27 1 0 24 25 1 0 25 26 2 0 M END > (5617) L197610 > (5617) C19H21N5O3 > (5617) 367.407653808594 > (5617) > (5617) 71 > (5617) A > (5617) 4 > (5617) MyriaScreenII > (5617) http://myriascreen.com/ > (5617) n12c(nc3c(c1=O)cc(c(n3CC)=N)C(N1CCOCC1)=O)c(ccc2)C > (5617) 1-ethyl-2-imino-10-methyl-3-(morpholin-4-ylcarbonyl)-1,6-dihydropyridino[2,3-d ]pyridino[1,2-a]pyrimidin-5-one > (5617) 8 > (5617) 4 > (5617) 2 > (5617) -4.00102663040161 > (5617) 1.07276737689972 > (5617) 3 > (5617) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -3.3300 1.4400 0.0000 N 0 0 0 0 0 0 -3.3300 0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 0.0000 0.0000 N 0 0 0 0 0 0 -1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 1.4400 0.0000 C 0 0 0 0 0 0 -2.5000 1.9200 0.0000 C 0 0 0 0 0 0 -2.5000 2.8800 0.0000 O 0 0 0 0 0 0 -0.8300 1.9200 0.0000 C 0 0 0 0 0 0 0.0000 1.4400 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.0000 0.0000 N 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 -1.4400 0.0000 C 0 0 0 0 0 0 -1.6600 -2.4000 0.0000 O 0 0 0 0 0 0 -2.5000 -2.8800 0.0000 C 0 0 0 0 0 0 -3.3300 -2.4000 0.0000 C 0 0 0 0 0 0 -2.5000 -0.9600 0.0000 C 0 0 0 0 0 0 0.8300 0.0000 0.0000 N 0 0 0 0 0 0 0.8300 1.9200 0.0000 C 0 0 0 0 0 0 1.6600 1.4400 0.0000 N 0 0 0 0 0 0 2.5000 1.9200 0.0000 C 0 0 0 0 0 0 3.3300 1.4400 0.0000 C 0 0 0 0 0 0 3.3300 0.4800 0.0000 O 0 0 0 0 0 0 4.1600 0.0000 0.0000 C 0 0 0 0 0 0 4.9900 0.4800 0.0000 C 0 0 0 0 0 0 4.1600 1.9200 0.0000 C 0 0 0 0 0 0 0.8300 2.8800 0.0000 O 0 0 0 0 0 0 -4.1600 0.0000 0.0000 C 0 0 0 0 0 0 -4.9900 0.4800 0.0000 C 0 0 0 0 0 0 -4.9900 1.4400 0.0000 C 0 0 0 0 0 0 -4.1600 1.9200 0.0000 C 0 0 0 0 0 0 -4.1600 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 31 1 0 2 3 2 0 2 28 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 19 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 19 27 2 0 20 21 1 0 21 22 1 0 22 23 1 0 22 26 1 0 23 24 1 0 24 25 1 0 25 26 1 0 28 29 2 0 28 32 1 0 29 30 1 0 30 31 2 0 M END > (5618) L197653 > (5618) C23H23N5O4 > (5618) 433.466918945313 > (5618) > (5618) 71 > (5618) B > (5618) 4 > (5618) MyriaScreenII > (5618) http://myriascreen.com/ > (5618) n12c(nc3c(c1=O)cc(c(n3Cc1occc1)=N)C(NCC1OCCC1)=O)c(ccc2)C > (5618) [1-(2-furylmethyl)-2-imino-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[ 1,2-a]pyrimidin-3-yl)]-N-(oxolan-2-ylmethyl)carboxamide > (5618) 9 > (5618) 4 > (5618) 5 > (5618) -4.57671117782593 > (5618) 2.29374194145203 > (5618) 4 > (5618) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.1100 1.4600 0.0000 N 0 0 0 0 0 0 -2.1100 0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 0.0000 0.0000 N 0 0 0 0 0 0 -0.4200 0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 1.4600 0.0000 C 0 0 0 0 0 0 -1.2700 1.9500 0.0000 C 0 0 0 0 0 0 -1.2700 2.9300 0.0000 O 0 0 0 0 0 0 0.4200 1.9500 0.0000 C 0 0 0 0 0 0 1.2700 1.4600 0.0000 C 0 0 0 0 0 0 1.2700 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 N 0 0 0 0 0 0 0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4600 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4400 0.0000 O 0 0 0 0 0 0 -1.2700 -2.9300 0.0000 C 0 0 0 0 0 0 -2.1100 -2.4400 0.0000 C 0 0 0 0 0 0 -1.2700 -0.9800 0.0000 C 0 0 0 0 0 0 2.1100 0.0000 0.0000 N 0 0 0 0 0 0 2.1100 1.9500 0.0000 C 0 0 0 0 0 0 2.9600 1.4600 0.0000 N 0 0 0 0 0 0 3.8000 1.9500 0.0000 C 0 0 0 0 0 0 2.1100 2.9300 0.0000 O 0 0 0 0 0 0 -2.9600 0.0000 0.0000 C 0 0 0 0 0 0 -3.8000 0.4900 0.0000 C 0 0 0 0 0 0 -3.8000 1.4600 0.0000 C 0 0 0 0 0 0 -2.9600 1.9500 0.0000 C 0 0 0 0 0 0 -2.9600 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 26 1 0 2 3 2 0 2 23 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 19 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 19 22 2 0 20 21 1 0 23 24 2 0 23 27 1 0 24 25 1 0 25 26 2 0 M END > (5619) L197726 > (5619) C19H17N5O3 > (5619) 363.375885009766 > (5619) > (5619) 71 > (5619) C > (5619) 4 > (5619) MyriaScreenII > (5619) http://myriascreen.com/ > (5619) n12c(nc3c(c1=O)cc(c(n3Cc1occc1)=N)C(NC)=O)c(ccc2)C > (5619) [1-(2-furylmethyl)-2-imino-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[ 1,2-a]pyrimidin-3-yl)]-N-methylcarboxamide > (5619) 8 > (5619) 4 > (5619) 3 > (5619) -4.08511161804199 > (5619) 1.77437651157379 > (5619) 3 > (5619) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -2.5400 1.4700 0.0000 N 0 0 0 0 0 0 -2.5400 0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 0.0000 0.0000 N 0 0 0 0 0 0 -0.8500 0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 1.4700 0.0000 C 0 0 0 0 0 0 -1.6900 1.9500 0.0000 C 0 0 0 0 0 0 -1.6900 2.9300 0.0000 O 0 0 0 0 0 0 0.0000 1.9500 0.0000 C 0 0 0 0 0 0 0.8500 1.4700 0.0000 C 0 0 0 0 0 0 0.8500 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 -0.9800 0.0000 C 0 0 0 0 0 0 -0.8500 -1.4700 0.0000 C 0 0 0 0 0 0 -0.8500 -2.4400 0.0000 O 0 0 0 0 0 0 -1.6900 -2.9300 0.0000 C 0 0 0 0 0 0 -2.5400 -2.4400 0.0000 C 0 0 0 0 0 0 -1.6900 -0.9800 0.0000 C 0 0 0 0 0 0 1.6900 0.0000 0.0000 N 0 0 0 0 0 0 1.6900 1.9500 0.0000 C 0 0 0 0 0 0 2.5400 1.4700 0.0000 N 0 0 0 0 0 0 3.3800 1.9500 0.0000 C 0 0 0 0 0 0 4.2300 1.4700 0.0000 C 0 0 0 0 0 0 1.6900 2.9300 0.0000 O 0 0 0 0 0 0 -3.3800 0.0000 0.0000 C 0 0 0 0 0 0 -4.2300 0.4900 0.0000 C 0 0 0 0 0 0 -4.2300 1.4700 0.0000 C 0 0 0 0 0 0 -3.3800 1.9500 0.0000 C 0 0 0 0 0 0 -3.3800 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 27 1 0 2 3 2 0 2 24 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 19 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 1 0 24 25 2 0 24 28 1 0 25 26 1 0 26 27 2 0 M END > (5620) L197734 > (5620) C20H19N5O3 > (5620) 377.402770996094 > (5620) > (5620) 71 > (5620) D > (5620) 4 > (5620) MyriaScreenII > (5620) http://myriascreen.com/ > (5620) n12c(nc3c(c1=O)cc(c(n3Cc1occc1)=N)C(NCC)=O)c(ccc2)C > (5620) N-ethyl[1-(2-furylmethyl)-2-imino-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]py ridino[1,2-a]pyrimidin-3-yl)]carboxamide > (5620) 8 > (5620) 4 > (5620) 4 > (5620) -4.30567216873169 > (5620) 2.27117967605591 > (5620) 3 > (5620) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.7500 0.0000 N 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 N 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 2.2500 0.0000 O 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 N 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 N 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 N 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.7500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 2.2500 0.0000 O 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 26 1 0 2 3 2 0 2 23 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 15 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 1 0 15 16 1 0 15 22 2 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 23 24 2 0 23 27 1 0 24 25 1 0 25 26 2 0 M END > (5621) L197777 > (5621) C20H23N5O2 > (5621) 365.435119628906 > (5621) > (5621) 71 > (5621) E > (5621) 4 > (5621) MyriaScreenII > (5621) http://myriascreen.com/ > (5621) n12c(nc3c(c1=O)cc(c(n3CC)=N)C(N1CCCCC1)=O)c(ccc2)C > (5621) 1-ethyl-2-imino-10-methyl-3-(piperidylcarbonyl)-1,6-dihydropyridino[2,3-d]pyri dino[1,2-a]pyrimidin-5-one > (5621) 7 > (5621) 4 > (5621) 2 > (5621) -4.54025506973267 > (5621) 2.77970695495605 > (5621) 2 > (5621) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -2.5400 1.4700 0.0000 N 0 0 0 0 0 0 -2.5400 0.4900 0.0000 C 0 0 0 0 0 0 -1.7000 0.0000 0.0000 N 0 0 0 0 0 0 -0.8500 0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 1.4700 0.0000 C 0 0 0 0 0 0 -1.7000 1.9600 0.0000 C 0 0 0 0 0 0 -1.7000 2.9400 0.0000 O 0 0 0 0 0 0 0.0000 1.9600 0.0000 C 0 0 0 0 0 0 0.8500 1.4700 0.0000 C 0 0 0 0 0 0 0.8500 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 -0.9800 0.0000 C 0 0 0 0 0 0 -0.8500 -1.4700 0.0000 C 0 0 0 0 0 0 -0.8500 -2.4500 0.0000 O 0 0 0 0 0 0 -1.7000 -2.9400 0.0000 C 0 0 0 0 0 0 -2.5400 -2.4500 0.0000 C 0 0 0 0 0 0 -1.7000 -0.9800 0.0000 C 0 0 0 0 0 0 1.7000 0.0000 0.0000 N 0 0 0 0 0 0 1.7000 1.9600 0.0000 C 0 0 0 0 0 0 2.5400 1.4700 0.0000 N 0 0 0 0 0 0 3.3900 1.9600 0.0000 C 0 0 0 0 0 0 4.2400 1.4700 0.0000 C 0 0 0 0 0 0 4.2400 0.4900 0.0000 C 0 0 0 0 0 0 3.3900 0.0000 0.0000 C 0 0 0 0 0 0 2.5400 0.4900 0.0000 C 0 0 0 0 0 0 1.7000 2.9400 0.0000 O 0 0 0 0 0 0 -3.3900 0.0000 0.0000 C 0 0 0 0 0 0 -4.2400 0.4900 0.0000 C 0 0 0 0 0 0 -4.2400 1.4700 0.0000 C 0 0 0 0 0 0 -3.3900 1.9600 0.0000 C 0 0 0 0 0 0 -3.3900 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 30 1 0 2 3 2 0 2 27 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 19 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 19 26 2 0 20 21 1 0 20 25 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 27 28 2 0 27 31 1 0 28 29 1 0 29 30 2 0 M END > (5622) L197785 > (5622) C23H23N5O3 > (5622) 417.467529296875 > (5622) > (5622) 71 > (5622) F > (5622) 4 > (5622) MyriaScreenII > (5622) http://myriascreen.com/ > (5622) n12c(nc3c(c1=O)cc(c(n3Cc1occc1)=N)C(N1CCCCC1)=O)c(ccc2)C > (5622) 1-(2-furylmethyl)-2-imino-10-methyl-3-(piperidylcarbonyl)-1,6-dihydropyridino[ 2,3-d]pyridino[1,2-a]pyrimidin-5-one > (5622) 8 > (5622) 4 > (5622) 3 > (5622) -4.97461748123169 > (5622) 3.48651456832886 > (5622) 3 > (5622) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -2.9700 1.2200 0.0000 N 0 0 0 0 0 0 -2.9700 0.2500 0.0000 C 0 0 0 0 0 0 -2.1200 -0.2500 0.0000 N 0 0 0 0 0 0 -1.2700 0.2400 0.0000 C 0 0 0 0 0 0 -1.2700 1.2200 0.0000 C 0 0 0 0 0 0 -2.1200 1.7100 0.0000 C 0 0 0 0 0 0 -2.1200 2.7000 0.0000 O 0 0 0 0 0 0 -0.4200 1.7100 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4200 -1.2300 0.0000 C 0 0 0 0 0 0 0.4200 -1.7200 0.0000 C 0 0 0 0 0 0 0.4200 -2.7000 0.0000 O 0 0 0 0 0 0 1.2700 -3.1900 0.0000 C 0 0 0 0 0 0 2.1200 -2.7000 0.0000 C 0 0 0 0 0 0 1.2700 -1.2300 0.0000 C 0 0 0 0 0 0 1.2700 -0.2500 0.0000 N 0 0 0 0 0 0 1.2700 1.7100 0.0000 C 0 0 0 0 0 0 2.1200 1.2300 0.0000 N 0 0 0 0 0 0 2.9700 1.7200 0.0000 C 0 0 0 0 0 0 3.8200 1.2300 0.0000 C 0 0 0 0 0 0 4.6700 1.7200 0.0000 C 0 0 0 0 0 0 4.6700 2.7000 0.0000 C 0 0 0 0 0 0 3.8200 3.1900 0.0000 C 0 0 0 0 0 0 2.9700 2.7000 0.0000 C 0 0 0 0 0 0 1.2700 2.7000 0.0000 O 0 0 0 0 0 0 -3.8200 -0.2500 0.0000 C 0 0 0 0 0 0 -4.6700 0.2500 0.0000 C 0 0 0 0 0 0 -4.6700 1.2200 0.0000 C 0 0 0 0 0 0 -3.8200 1.7100 0.0000 C 0 0 0 0 0 0 -3.8200 -1.2300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 31 1 0 2 3 2 0 2 28 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 19 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 1 0 19 27 2 0 20 21 1 0 21 22 1 0 21 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 28 29 2 0 28 32 1 0 29 30 1 0 30 31 2 0 M END > (5623) L197807 > (5623) C24H29N5O3 > (5623) 435.526153564453 > (5623) > (5623) 71 > (5623) G > (5623) 4 > (5623) MyriaScreenII > (5623) http://myriascreen.com/ > (5623) n12c(nc3c(c1=O)cc(c(n3CC1OCCC1)=N)C(NC1CCCCC1)=O)c(ccc2)C > (5623) N-cyclohexyl[2-imino-10-methyl-5-oxo-1-(oxolan-2-ylmethyl)(1,6-dihydropyridino [2,3-d]pyridino[1,2-a]pyrimidin-3-yl)]carboxamide > (5623) 8 > (5623) 4 > (5623) 4 > (5623) -4.95433521270752 > (5623) 3.36632633209229 > (5623) 3 > (5623) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -2.9600 0.4900 0.0000 N 0 0 0 0 0 0 -2.9600 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1200 -0.9800 0.0000 N 0 0 0 0 0 0 -1.2700 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 0.4900 0.0000 C 0 0 0 0 0 0 -2.1200 0.9800 0.0000 C 0 0 0 0 0 0 -2.1200 1.9600 0.0000 O 0 0 0 0 0 0 -0.4200 0.9800 0.0000 C 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9800 0.0000 N 0 0 0 0 0 0 -0.4200 -1.9600 0.0000 C 0 0 0 0 0 0 0.4200 -2.4400 0.0000 C 0 0 0 0 0 0 1.2700 -1.9600 0.0000 C 0 0 0 0 0 0 -1.2700 -2.4400 0.0000 C 0 0 0 0 0 0 1.2700 -0.9800 0.0000 N 0 0 0 0 0 0 1.2700 0.9800 0.0000 C 0 0 0 0 0 0 2.1200 0.4900 0.0000 N 0 0 0 0 0 0 2.9600 0.9800 0.0000 C 0 0 0 0 0 0 3.8100 0.4900 0.0000 C 0 0 0 0 0 0 4.6600 0.9800 0.0000 C 0 0 0 0 0 0 3.8100 2.4400 0.0000 C 0 0 0 0 0 0 2.9600 1.9600 0.0000 C 0 0 0 0 0 0 1.2700 1.9600 0.0000 O 0 0 0 0 0 0 -3.8100 -0.9800 0.0000 C 0 0 0 0 0 0 -4.6600 -0.4900 0.0000 C 0 0 0 0 0 0 -4.6600 0.4900 0.0000 C 0 0 0 0 0 0 -3.8100 0.9800 0.0000 C 0 0 0 0 0 0 -3.8100 -1.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 28 1 0 2 3 2 0 2 25 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 17 1 0 10 11 1 0 10 16 2 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 17 18 1 0 17 24 2 0 18 19 1 0 19 20 1 0 19 23 1 0 20 21 1 0 21 22 1 0 22 23 1 0 25 26 2 0 25 29 1 0 26 27 1 0 27 28 2 0 M END > (5624) L197823 > (5624) C22H27N5O2 > (5624) 393.488891601563 > (5624) > (5624) 71 > (5624) H > (5624) 4 > (5624) MyriaScreenII > (5624) http://myriascreen.com/ > (5624) n12c(nc3c(c1=O)cc(c(n3C(CC)C)=N)C(NC1CCCC1)=O)c(ccc2)C > (5624) N-cyclopentyl[2-imino-10-methyl-1-(methylpropyl)-5-oxo(1,6-dihydropyridino[2,3 -d]pyridino[1,2-a]pyrimidin-3-yl)]carboxamide > (5624) 7 > (5624) 4 > (5624) 4 > (5624) -4.91258335113525 > (5624) 3.83912634849548 > (5624) 2 > (5624) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 -2.9700 1.9600 0.0000 N 0 0 0 0 0 0 -2.9700 0.9800 0.0000 C 0 0 0 0 0 0 -2.1200 0.4900 0.0000 N 0 0 0 0 0 0 -1.2700 0.9800 0.0000 C 0 0 0 0 0 0 -1.2700 1.9600 0.0000 C 0 0 0 0 0 0 -2.1200 2.4500 0.0000 C 0 0 0 0 0 0 -2.1200 3.4300 0.0000 O 0 0 0 0 0 0 -0.4200 2.4500 0.0000 C 0 0 0 0 0 0 0.4200 1.9600 0.0000 C 0 0 0 0 0 0 0.4200 0.9800 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 0.4200 -1.9600 0.0000 C 0 0 0 0 0 0 1.2700 -2.4500 0.0000 N 0 0 0 0 0 0 1.2700 -3.4300 0.0000 C 0 0 0 0 0 0 2.1200 -3.9200 0.0000 C 0 0 0 0 0 0 2.9700 -3.4300 0.0000 O 0 0 0 0 0 0 2.9700 -2.4500 0.0000 C 0 0 0 0 0 0 2.1200 -1.9600 0.0000 C 0 0 0 0 0 0 1.2700 0.4900 0.0000 N 0 0 0 0 0 0 1.2700 2.4500 0.0000 C 0 0 0 0 0 0 2.1200 1.9600 0.0000 N 0 0 0 0 0 0 2.9700 2.4500 0.0000 C 0 0 0 0 0 0 3.8200 1.9600 0.0000 C 0 0 0 0 0 0 4.6700 2.4500 0.0000 C 0 0 0 0 0 0 3.8200 3.9200 0.0000 C 0 0 0 0 0 0 2.9700 3.4300 0.0000 C 0 0 0 0 0 0 1.2700 3.4300 0.0000 O 0 0 0 0 0 0 -3.8200 0.4900 0.0000 C 0 0 0 0 0 0 -4.6700 0.9800 0.0000 C 0 0 0 0 0 0 -4.6700 1.9600 0.0000 C 0 0 0 0 0 0 -3.8200 2.4500 0.0000 C 0 0 0 0 0 0 -3.8200 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 33 1 0 2 3 2 0 2 30 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 22 1 0 10 11 1 0 10 21 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 22 23 1 0 22 29 2 0 23 24 1 0 24 25 1 0 24 28 1 0 25 26 1 0 26 27 1 0 27 28 1 0 30 31 2 0 30 34 1 0 31 32 1 0 32 33 2 0 M END > (5625) L197858 > (5625) C25H32N6O3 > (5625) 464.567718505859 > (5625) > (5625) 71 > (5625) A > (5625) 5 > (5625) MyriaScreenII > (5625) http://myriascreen.com/ > (5625) n12c(nc3c(c1=O)cc(c(n3CCCN1CCOCC1)=N)C(NC1CCCC1)=O)c(ccc2)C > (5625) N-cyclopentyl[2-imino-10-methyl-1-(3-morpholin-4-ylpropyl)-5-oxo(1,6-dihydropy ridino[2,3-d]pyridino[1,2-a]pyrimidin-3-yl)]carboxamide > (5625) 9 > (5625) 4 > (5625) 5 > (5625) -4.81327486038208 > (5625) 2.34668707847595 > (5625) 3 > (5625) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -2.9500 -0.7300 0.0000 C 0 0 0 0 0 0 -2.9500 -1.7000 0.0000 C 0 0 0 0 0 0 -2.1100 -2.1900 0.0000 C 0 0 0 0 0 0 -1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 -1.2600 -0.7300 0.0000 N 0 0 0 0 0 0 -2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.7300 0.0000 O 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 1.2600 0.7300 0.0000 N 0 0 0 0 0 0 2.1100 1.2200 0.0000 C 0 0 0 0 0 0 2.9500 0.7300 0.0000 S 0 0 0 0 0 0 3.7900 1.2200 0.0000 C 0 0 0 0 0 0 3.7900 2.1900 0.0000 C 0 0 0 0 0 0 2.1100 2.1900 0.0000 N 0 0 0 0 0 0 0.4200 2.1900 0.0000 O 0 0 0 0 0 0 -1.2600 2.1900 0.0000 O 0 0 0 0 0 0 -2.9500 1.2200 0.0000 C 0 0 0 0 0 0 -3.7900 0.7300 0.0000 C 0 0 0 0 0 0 -3.7900 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 23 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 7 21 2 0 8 9 2 0 8 20 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 19 2 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 17 18 1 0 21 22 1 0 22 23 2 0 M END > (5626) L198765 > (5626) C16H13N3O3S > (5626) 327.363647460938 > (5626) > (5626) 71 > (5626) B > (5626) 5 > (5626) MyriaScreenII > (5626) http://myriascreen.com/ > (5626) c12CCCn3c1c(c(c(c3=O)C(Nc1sccn1)=O)O)ccc2 > (5626) > (5626) 6 > (5626) 4 > (5626) 2 > (5626) -4.13394165039063 > (5626) 2.69967842102051 > (5626) 3 > (5626) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 2.0000 0.0000 N 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 7 22 2 0 8 9 2 0 8 21 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 20 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 22 23 1 0 23 24 2 0 M END > (5627) L198927 > (5627) C18H15N3O3 > (5627) 321.335510253906 > (5627) > (5627) 71 > (5627) C > (5627) 5 > (5627) MyriaScreenII > (5627) http://myriascreen.com/ > (5627) c12CCCn3c1c(c(c(c3=O)C(Nc1ccncc1)=O)O)ccc2 > (5627) > (5627) 6 > (5627) 4 > (5627) 2 > (5627) -4.13657236099243 > (5627) 2.66257858276367 > (5627) 3 > (5627) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 N 0 0 0 0 0 0 3.9000 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 N 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 7 22 2 0 8 9 2 0 8 21 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 20 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 22 23 1 0 23 24 2 0 M END > (5628) L199028 > (5628) C17H14N4O3 > (5628) 322.323333740234 > (5628) > (5628) 71 > (5628) D > (5628) 5 > (5628) MyriaScreenII > (5628) http://myriascreen.com/ > (5628) c12CCCn3c1c(c(c(c3=O)C(Nc1ncccn1)=O)O)ccc2 > (5628) > (5628) 7 > (5628) 4 > (5628) 2 > (5628) -3.88725519180298 > (5628) 1.78518056869507 > (5628) 3 > (5628) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 -2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 -2.5200 -1.9400 0.0000 C 0 0 0 0 0 0 -0.8400 -1.9400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 N 0 0 0 0 0 0 -1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 O 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 0.4800 0.0000 N 0 0 0 0 0 0 2.5200 0.9700 0.0000 C 0 0 0 0 0 0 3.3600 0.4800 0.0000 C 0 0 0 0 0 0 3.3500 1.4500 0.0000 C 0 0 0 0 0 0 0.8400 1.9400 0.0000 O 0 0 0 0 0 0 -0.8400 1.9400 0.0000 O 0 0 0 0 0 0 -2.5200 0.9700 0.0000 C 0 0 0 0 0 0 -3.3600 0.4800 0.0000 C 0 0 0 0 0 0 -3.3600 -0.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 20 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 18 2 0 7 8 2 0 7 17 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 11 16 2 0 12 13 1 0 13 14 1 0 13 15 1 0 14 15 1 0 18 19 1 0 19 20 2 0 M END > (5629) L199257 > (5629) C15H14N2O3 > (5629) 270.287841796875 > (5629) > (5629) 71 > (5629) E > (5629) 5 > (5629) MyriaScreenII > (5629) http://myriascreen.com/ > (5629) c12CCn3c1c(c(c(c3=O)C(NC1CC1)=O)O)ccc2 > (5629) > (5629) 5 > (5629) 4 > (5629) 3 > (5629) -3.89701819419861 > (5629) 2.77206492424011 > (5629) 3 > (5629) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.3700 -0.9700 0.0000 C 0 0 0 0 0 0 -3.3700 -1.9500 0.0000 C 0 0 0 0 0 0 -1.6900 -1.9500 0.0000 C 0 0 0 0 0 0 -1.6900 -0.9700 0.0000 N 0 0 0 0 0 0 -2.5300 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 O 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 1.9500 0.0000 O 0 0 0 0 0 0 0.8400 0.4900 0.0000 N 0 0 0 0 0 0 1.6900 0.9800 0.0000 C 0 0 0 0 0 0 2.5300 0.4900 0.0000 C 0 0 0 0 0 0 2.5300 -0.4900 0.0000 C 0 0 0 0 0 0 3.3700 -0.9700 0.0000 C 0 0 0 0 0 0 4.2200 -0.4900 0.0000 C 0 0 0 0 0 0 4.2200 0.4900 0.0000 C 0 0 0 0 0 0 3.3700 0.9800 0.0000 C 0 0 0 0 0 0 -1.6900 1.9500 0.0000 O 0 0 0 0 0 0 -3.3700 0.9700 0.0000 C 0 0 0 0 0 0 -4.2200 0.4900 0.0000 C 0 0 0 0 0 0 -4.2200 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 22 2 0 7 8 2 0 7 21 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 1 0 23 24 2 0 M END > (5630) L199494 > (5630) C19H16N2O3 > (5630) 320.347717285156 > (5630) > (5630) 71 > (5630) F > (5630) 5 > (5630) MyriaScreenII > (5630) http://myriascreen.com/ > (5630) c12CCn3c1c(c(c(c3=O)C(=O)NCc1ccccc1)O)ccc2 > (5630) > (5630) 5 > (5630) 4 > (5630) 3 > (5630) -4.53513526916504 > (5630) 3.86017036437988 > (5630) 3 > (5630) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.3700 -0.9700 0.0000 C 0 0 0 0 0 0 -3.3700 -1.9500 0.0000 C 0 0 0 0 0 0 -1.6900 -1.9500 0.0000 C 0 0 0 0 0 0 -1.6900 -0.9700 0.0000 N 0 0 0 0 0 0 -2.5300 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 O 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 1.9500 0.0000 O 0 0 0 0 0 0 0.8400 0.4900 0.0000 N 0 0 0 0 0 0 1.6900 0.9800 0.0000 C 0 0 0 0 0 0 2.5300 0.4900 0.0000 C 0 0 0 0 0 0 2.5300 -0.4900 0.0000 C 0 0 0 0 0 0 3.3700 -0.9700 0.0000 C 0 0 0 0 0 0 4.2200 -0.4900 0.0000 N 0 0 0 0 0 0 4.2200 0.4900 0.0000 C 0 0 0 0 0 0 3.3700 0.9800 0.0000 C 0 0 0 0 0 0 -1.6900 1.9500 0.0000 O 0 0 0 0 0 0 -3.3700 0.9700 0.0000 C 0 0 0 0 0 0 -4.2200 0.4900 0.0000 C 0 0 0 0 0 0 -4.2200 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 22 2 0 7 8 2 0 7 21 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 1 0 23 24 2 0 M END > (5631) L199699 > (5631) C18H15N3O3 > (5631) 321.335510253906 > (5631) > (5631) 71 > (5631) G > (5631) 5 > (5631) MyriaScreenII > (5631) http://myriascreen.com/ > (5631) c12CCn3c1c(c(c(c3=O)C(=O)NCc1ccncc1)O)ccc2 > (5631) > (5631) 6 > (5631) 4 > (5631) 3 > (5631) -4.00078392028809 > (5631) 2.10676956176758 > (5631) 3 > (5631) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.9500 -1.2200 0.0000 C 0 0 0 0 0 0 -2.9500 -2.1900 0.0000 C 0 0 0 0 0 0 -1.2700 -2.1900 0.0000 C 0 0 0 0 0 0 -1.2700 -1.2200 0.0000 N 0 0 0 0 0 0 -2.1100 -0.7300 0.0000 C 0 0 0 0 0 0 -2.1100 0.2400 0.0000 C 0 0 0 0 0 0 -1.2700 0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 0.4200 -1.2200 0.0000 O 0 0 0 0 0 0 0.4200 0.7300 0.0000 C 0 0 0 0 0 0 0.4200 1.7000 0.0000 O 0 0 0 0 0 0 1.2700 0.2400 0.0000 N 0 0 0 0 0 0 2.1100 0.7300 0.0000 C 0 0 0 0 0 0 2.9500 0.2400 0.0000 C 0 0 0 0 0 0 3.7900 0.7300 0.0000 C 0 0 0 0 0 0 3.7900 1.7000 0.0000 C 0 0 0 0 0 0 2.9500 2.1900 0.0000 C 0 0 0 0 0 0 2.1100 1.7000 0.0000 C 0 0 0 0 0 0 2.9500 -0.7300 0.0000 F 0 0 0 0 0 0 -1.2700 1.7000 0.0000 O 0 0 0 0 0 0 -2.9500 0.7300 0.0000 C 0 0 0 0 0 0 -3.7900 0.2400 0.0000 C 0 0 0 0 0 0 -3.7900 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 22 2 0 7 8 2 0 7 21 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 20 1 0 16 17 2 0 17 18 1 0 18 19 2 0 22 23 1 0 23 24 2 0 M END > (5632) L199737 > (5632) C18H13FN2O3 > (5632) 324.311309814453 > (5632) > (5632) 71 > (5632) H > (5632) 5 > (5632) MyriaScreenII > (5632) http://myriascreen.com/ > (5632) c12CCn3c1c(c(c(c3=O)C(=O)Nc1c(cccc1)F)O)ccc2 > (5632) > (5632) 5 > (5632) 4 > (5632) 2 > (5632) -4.348717212677 > (5632) 3.6085741519928 > (5632) 3 > (5632) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.3700 -1.2200 0.0000 C 0 0 0 0 0 0 -3.3700 -2.1900 0.0000 C 0 0 0 0 0 0 -1.6900 -2.1900 0.0000 C 0 0 0 0 0 0 -1.6900 -1.2200 0.0000 N 0 0 0 0 0 0 -2.5300 -0.7300 0.0000 C 0 0 0 0 0 0 -2.5300 0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -1.2200 0.0000 O 0 0 0 0 0 0 0.0000 0.7300 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 O 0 0 0 0 0 0 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 1.6900 0.7300 0.0000 C 0 0 0 0 0 0 2.5300 0.2400 0.0000 C 0 0 0 0 0 0 3.3700 0.7300 0.0000 C 0 0 0 0 0 0 3.3700 1.7000 0.0000 C 0 0 0 0 0 0 2.5300 2.1900 0.0000 C 0 0 0 0 0 0 1.6900 1.7000 0.0000 C 0 0 0 0 0 0 4.2200 0.2400 0.0000 F 0 0 0 0 0 0 -1.6900 1.7000 0.0000 O 0 0 0 0 0 0 -3.3700 0.7300 0.0000 C 0 0 0 0 0 0 -4.2200 0.2400 0.0000 C 0 0 0 0 0 0 -4.2200 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 22 2 0 7 8 2 0 7 21 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 2 0 22 23 1 0 23 24 2 0 M END > (5633) L199745 > (5633) C18H13FN2O3 > (5633) 324.311309814453 > (5633) > (5633) 71 > (5633) A > (5633) 6 > (5633) MyriaScreenII > (5633) http://myriascreen.com/ > (5633) c12CCn3c1c(c(c(c3=O)C(=O)Nc1cc(ccc1)F)O)ccc2 > (5633) > (5633) 5 > (5633) 4 > (5633) 2 > (5633) -4.41449451446533 > (5633) 3.79505062103271 > (5633) 3 > (5633) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.9500 -1.2200 0.0000 C 0 0 0 0 0 0 -2.9500 -2.1900 0.0000 C 0 0 0 0 0 0 -1.2700 -2.1900 0.0000 C 0 0 0 0 0 0 -1.2700 -1.2200 0.0000 N 0 0 0 0 0 0 -2.1100 -0.7300 0.0000 C 0 0 0 0 0 0 -2.1100 0.2400 0.0000 C 0 0 0 0 0 0 -1.2700 0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 0.4200 -1.2200 0.0000 O 0 0 0 0 0 0 0.4200 0.7300 0.0000 C 0 0 0 0 0 0 0.4200 1.7000 0.0000 O 0 0 0 0 0 0 1.2700 0.2400 0.0000 N 0 0 0 0 0 0 2.1100 0.7300 0.0000 C 0 0 0 0 0 0 2.9500 0.2400 0.0000 N 0 0 0 0 0 0 3.7900 0.7300 0.0000 C 0 0 0 0 0 0 3.7900 1.7000 0.0000 C 0 0 0 0 0 0 2.9500 2.1900 0.0000 C 0 0 0 0 0 0 2.1100 1.7000 0.0000 C 0 0 0 0 0 0 1.2700 2.1900 0.0000 C 0 0 0 0 0 0 -1.2700 1.7000 0.0000 O 0 0 0 0 0 0 -2.9500 0.7300 0.0000 C 0 0 0 0 0 0 -3.7900 0.2400 0.0000 C 0 0 0 0 0 0 -3.7900 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 22 2 0 7 8 2 0 7 21 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 22 23 1 0 23 24 2 0 M END > (5634) L200085 > (5634) C18H15N3O3 > (5634) 321.335510253906 > (5634) > (5634) 71 > (5634) B > (5634) 6 > (5634) MyriaScreenII > (5634) http://myriascreen.com/ > (5634) c12CCn3c1c(c(c(c3=O)C(=O)Nc1ncccc1C)O)ccc2 > (5634) > (5634) 6 > (5634) 4 > (5634) 2 > (5634) -4.19408226013184 > (5634) 2.77153396606445 > (5634) 3 > (5634) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.9500 -1.2200 0.0000 C 0 0 0 0 0 0 -2.9500 -2.1900 0.0000 C 0 0 0 0 0 0 -1.2700 -2.1900 0.0000 C 0 0 0 0 0 0 -1.2700 -1.2200 0.0000 N 0 0 0 0 0 0 -2.1100 -0.7300 0.0000 C 0 0 0 0 0 0 -2.1100 0.2400 0.0000 C 0 0 0 0 0 0 -1.2700 0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 0.4200 -1.2200 0.0000 O 0 0 0 0 0 0 0.4200 0.7300 0.0000 C 0 0 0 0 0 0 0.4200 1.7000 0.0000 O 0 0 0 0 0 0 1.2700 0.2400 0.0000 N 0 0 0 0 0 0 2.1100 0.7300 0.0000 C 0 0 0 0 0 0 2.9500 0.2400 0.0000 N 0 0 0 0 0 0 3.8000 0.7300 0.0000 C 0 0 0 0 0 0 3.8000 1.7000 0.0000 C 0 0 0 0 0 0 2.9500 2.1900 0.0000 C 0 0 0 0 0 0 2.1100 1.7000 0.0000 C 0 0 0 0 0 0 1.2700 2.1900 0.0000 O 0 0 0 0 0 0 -1.2700 1.7000 0.0000 O 0 0 0 0 0 0 -2.9500 0.7300 0.0000 C 0 0 0 0 0 0 -3.8000 0.2400 0.0000 C 0 0 0 0 0 0 -3.8000 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 22 2 0 7 8 2 0 7 21 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 22 23 1 0 23 24 2 0 M END > (5635) L200123 > (5635) C17H13N3O4 > (5635) 323.308044433594 > (5635) > (5635) 71 > (5635) C > (5635) 6 > (5635) MyriaScreenII > (5635) http://myriascreen.com/ > (5635) c12CCn3c1c(c(c(c3=O)C(=O)Nc1ncccc1O)O)ccc2 > (5635) > (5635) 7 > (5635) 4 > (5635) 3 > (5635) -3.6602668762207 > (5635) 1.65438771247864 > (5635) 4 > (5635) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -2.8600 -0.9500 0.0000 C 0 0 0 0 0 0 -2.8600 -1.8900 0.0000 C 0 0 0 0 0 0 -1.2300 -1.8900 0.0000 C 0 0 0 0 0 0 -1.2300 -0.9500 0.0000 N 0 0 0 0 0 0 -2.0500 -0.4700 0.0000 C 0 0 0 0 0 0 -2.0500 0.4700 0.0000 C 0 0 0 0 0 0 -1.2300 0.9400 0.0000 C 0 0 0 0 0 0 -0.4100 0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 0.4100 -0.9500 0.0000 O 0 0 0 0 0 0 0.4100 0.9400 0.0000 C 0 0 0 0 0 0 0.4100 1.8900 0.0000 O 0 0 0 0 0 0 1.2300 0.4700 0.0000 N 0 0 0 0 0 0 2.0500 0.9500 0.0000 C 0 0 0 0 0 0 2.8600 0.4700 0.0000 S 0 0 0 0 0 0 3.6800 0.9500 0.0000 C 0 0 0 0 0 0 3.6800 1.8900 0.0000 N 0 0 0 0 0 0 2.0500 1.8900 0.0000 N 0 0 0 0 0 0 -1.2300 1.8900 0.0000 O 0 0 0 0 0 0 -2.8600 0.9400 0.0000 C 0 0 0 0 0 0 -3.6800 0.4700 0.0000 C 0 0 0 0 0 0 -3.6800 -0.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 22 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 20 2 0 7 8 2 0 7 19 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 17 18 1 0 20 21 1 0 21 22 2 0 M END > (5636) L200212 > (5636) C14H10N4O3S > (5636) 314.324554443359 > (5636) > (5636) 71 > (5636) D > (5636) 6 > (5636) MyriaScreenII > (5636) http://myriascreen.com/ > (5636) c12CCn3c1c(c(c(c3=O)C(=O)Nc1scnn1)O)ccc2 > (5636) > (5636) 7 > (5636) 4 > (5636) 2 > (5636) -3.60321140289307 > (5636) 1.31182277202606 > (5636) 3 > (5636) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -3.2800 -0.9500 0.0000 C 0 0 0 0 0 0 -3.2800 -1.8900 0.0000 C 0 0 0 0 0 0 -1.6400 -1.8900 0.0000 C 0 0 0 0 0 0 -1.6400 -0.9500 0.0000 N 0 0 0 0 0 0 -2.4600 -0.4700 0.0000 C 0 0 0 0 0 0 -2.4600 0.4700 0.0000 C 0 0 0 0 0 0 -1.6400 0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 0.4700 0.0000 C 0 0 0 0 0 0 -0.8200 -0.4700 0.0000 C 0 0 0 0 0 0 0.0000 -0.9500 0.0000 O 0 0 0 0 0 0 0.0000 0.9500 0.0000 C 0 0 0 0 0 0 0.0000 1.8900 0.0000 O 0 0 0 0 0 0 0.8200 0.4700 0.0000 N 0 0 0 0 0 0 1.6400 0.9500 0.0000 C 0 0 0 0 0 0 2.4600 0.4700 0.0000 S 0 0 0 0 0 0 3.2800 0.9500 0.0000 C 0 0 0 0 0 0 3.2800 1.8900 0.0000 N 0 0 0 0 0 0 1.6400 1.8900 0.0000 N 0 0 0 0 0 0 4.1000 0.4700 0.0000 C 0 0 0 0 0 0 -1.6400 1.8900 0.0000 O 0 0 0 0 0 0 -3.2800 0.9500 0.0000 C 0 0 0 0 0 0 -4.1000 0.4700 0.0000 C 0 0 0 0 0 0 -4.1000 -0.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 23 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 21 2 0 7 8 2 0 7 20 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 21 22 1 0 22 23 2 0 M END > (5637) L200220 > (5637) C15H12N4O3S > (5637) 328.351440429688 > (5637) > (5637) 71 > (5637) E > (5637) 6 > (5637) MyriaScreenII > (5637) http://myriascreen.com/ > (5637) c12CCn3c1c(c(c(c3=O)C(=O)Nc1sc(nn1)C)O)ccc2 > (5637) > (5637) 7 > (5637) 4 > (5637) 2 > (5637) -3.83340620994568 > (5637) 1.8080929517746 > (5637) 3 > (5637) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 -3.3900 -1.9600 0.0000 C 0 0 0 0 0 0 -3.3900 -2.9400 0.0000 C 0 0 0 0 0 0 -1.6900 -2.9400 0.0000 C 0 0 0 0 0 0 -1.6900 -1.9600 0.0000 N 0 0 0 0 0 0 -2.5400 -1.4700 0.0000 C 0 0 0 0 0 0 -2.5400 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 0.0000 0.0000 C 0 0 0 0 0 0 -0.8500 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 -1.4700 0.0000 C 0 0 0 0 0 0 0.0000 -1.9600 0.0000 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.9800 0.0000 O 0 0 0 0 0 0 0.8500 -0.4900 0.0000 N 0 0 0 0 0 0 1.6900 0.0000 0.0000 N 0 0 0 0 0 0 2.5400 -0.4900 0.0000 C 0 0 0 0 0 0 3.3900 0.0000 0.0000 N 0 0 0 0 0 0 3.3900 0.9800 0.0000 C 0 0 0 0 0 0 2.5400 1.4700 0.0000 C 0 0 0 0 0 0 1.6900 0.9800 0.0000 C 0 0 0 0 0 0 0.8500 1.4700 0.0000 O 0 0 0 0 0 0 2.5400 2.4500 0.0000 C 0 0 0 0 0 0 3.3900 2.9400 0.0000 C 0 0 0 0 0 0 4.2400 2.4500 0.0000 C 0 0 0 0 0 0 4.2400 1.4700 0.0000 C 0 0 0 0 0 0 2.5400 -1.4700 0.0000 C 0 0 0 0 0 0 -1.6900 0.9800 0.0000 O 0 0 0 0 0 0 -3.3900 0.0000 0.0000 C 0 0 0 0 0 0 -4.2400 -0.4900 0.0000 C 0 0 0 0 0 0 -4.2400 -1.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 29 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 27 2 0 7 8 2 0 7 26 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 2 0 15 25 1 0 16 17 1 0 17 18 2 0 17 24 1 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 2 0 22 23 1 0 23 24 2 0 27 28 1 0 28 29 2 0 M END > (5638) L200344 > (5638) C21H16N4O4 > (5638) 388.382598876953 > (5638) > (5638) 71 > (5638) F > (5638) 6 > (5638) MyriaScreenII > (5638) http://myriascreen.com/ > (5638) c12CCn3c1c(c(c(c3=O)C(=O)Nn1c(nc3c(c1=O)cccc3)C)O)ccc2 > (5638) > (5638) 8 > (5638) 4 > (5638) 3 > (5638) -4.13827991485596 > (5638) 1.68883371353149 > (5638) 4 > (5638) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -3.8200 -1.9600 0.0000 C 0 0 0 0 0 0 -3.8200 -2.9400 0.0000 C 0 0 0 0 0 0 -2.1200 -2.9400 0.0000 C 0 0 0 0 0 0 -2.1200 -1.9600 0.0000 N 0 0 0 0 0 0 -2.9700 -1.4700 0.0000 C 0 0 0 0 0 0 -2.9700 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1200 0.0000 0.0000 C 0 0 0 0 0 0 -1.2700 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 -1.4700 0.0000 C 0 0 0 0 0 0 -0.4200 -1.9600 0.0000 O 0 0 0 0 0 0 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.9800 0.0000 O 0 0 0 0 0 0 0.4300 -0.4900 0.0000 N 0 0 0 0 0 0 1.2700 0.0000 0.0000 N 0 0 0 0 0 0 2.1200 -0.4900 0.0000 C 0 0 0 0 0 0 2.9700 0.0000 0.0000 N 0 0 0 0 0 0 2.9700 0.9800 0.0000 C 0 0 0 0 0 0 2.1200 1.4700 0.0000 C 0 0 0 0 0 0 1.2700 0.9800 0.0000 C 0 0 0 0 0 0 0.4200 1.4700 0.0000 O 0 0 0 0 0 0 2.1200 2.4500 0.0000 C 0 0 0 0 0 0 2.9700 2.9400 0.0000 C 0 0 0 0 0 0 3.8200 2.4500 0.0000 C 0 0 0 0 0 0 3.8200 1.4700 0.0000 C 0 0 0 0 0 0 2.1200 -1.4700 0.0000 C 0 0 0 0 0 0 2.9700 -1.9600 0.0000 C 0 0 0 0 0 0 3.8200 -1.4700 0.0000 C 0 0 0 0 0 0 4.6700 -1.9600 0.0000 C 0 0 0 0 0 0 -2.1200 0.9800 0.0000 O 0 0 0 0 0 0 -3.8200 0.0000 0.0000 C 0 0 0 0 0 0 -4.6700 -0.4900 0.0000 C 0 0 0 0 0 0 -4.6700 -1.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 30 2 0 7 8 2 0 7 29 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 2 0 15 25 1 0 16 17 1 0 17 18 2 0 17 24 1 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 2 0 22 23 1 0 23 24 2 0 25 26 1 0 26 27 1 0 27 28 1 0 30 31 1 0 31 32 2 0 M END > (5639) L200352 > (5639) C24H22N4O4 > (5639) 430.463226318359 > (5639) > (5639) 71 > (5639) G > (5639) 6 > (5639) MyriaScreenII > (5639) http://myriascreen.com/ > (5639) c12CCn3c1c(c(c(c3=O)C(=O)Nn1c(nc3c(c1=O)cccc3)CCCC)O)ccc2 > (5639) > (5639) 8 > (5639) 4 > (5639) 6 > (5639) -4.83091735839844 > (5639) 3.17969751358032 > (5639) 4 > (5639) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 O 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 O 0 0 0 0 0 0 1.7300 0.5000 0.0000 N 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 N 0 0 0 0 0 0 4.3300 1.0000 0.0000 C 0 0 0 0 0 0 4.3300 2.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.5000 0.0000 N 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 O 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 1.0000 0.0000 F 0 0 0 0 0 0 0.0000 -2.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 26 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 7 22 2 0 8 9 2 0 8 21 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 1 0 23 24 2 0 23 25 1 0 M END > (5640) L200468 > (5640) C18H15FN4O3 > (5640) 354.340667724609 > (5640) > (5640) 71 > (5640) H > (5640) 6 > (5640) MyriaScreenII > (5640) http://myriascreen.com/ > (5640) c12CCC(n3c1c(c(c(c3=O)C(=O)Nc1nccnc1)O)cc(c2)F)C > (5640) > (5640) 7 > (5640) 4 > (5640) 2 > (5640) -4.11980962753296 > (5640) 2.3050844669342 > (5640) 3 > (5640) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.0300 0.1500 0.0000 C 0 0 0 0 0 0 -0.2900 1.1100 0.0000 C 0 0 0 0 0 0 -1.2900 1.1100 0.0000 C 0 0 0 0 0 0 -1.6100 0.1500 0.0000 C 0 0 0 0 0 0 -2.5600 -0.1500 0.0000 C 0 0 0 0 0 0 -2.7600 -1.1300 0.0000 O 0 0 0 0 0 0 -3.3100 0.5200 0.0000 N 0 0 0 0 0 0 -4.2400 0.2100 0.0000 C 0 0 0 0 0 0 -4.9900 0.8800 0.0000 C 0 0 0 0 0 0 -4.7700 1.8500 0.0000 C 0 0 0 0 0 0 -3.8200 2.1500 0.0000 C 0 0 0 0 0 0 -3.0900 1.5000 0.0000 C 0 0 0 0 0 0 -0.7900 -0.4200 0.0000 S 0 0 0 0 0 0 -1.8800 1.9100 0.0000 C 0 0 0 0 0 0 0.3100 1.9100 0.0000 C 0 0 0 0 0 0 0.8800 2.7300 0.0000 N 0 0 0 0 0 0 0.9700 -0.1500 0.0000 N 0 0 0 0 0 0 1.1800 -1.1300 0.0000 C 0 0 0 0 0 0 2.1400 -1.4400 0.0000 C 0 0 0 0 0 0 2.3300 -2.4200 0.0000 C 0 0 0 0 0 0 3.2900 -2.7300 0.0000 C 0 0 0 0 0 0 4.0300 -2.0600 0.0000 C 0 0 0 0 0 0 4.9900 -2.3700 0.0000 C 0 0 0 0 0 0 3.8300 -1.0700 0.0000 C 0 0 0 0 0 0 2.8800 -0.7700 0.0000 C 0 0 0 0 0 0 0.4400 -1.8000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 13 1 0 1 17 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 14 1 0 4 5 1 0 4 13 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 15 16 3 0 17 18 1 0 18 19 1 0 18 26 2 0 19 20 2 0 19 25 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 M END > (5641) ST014864 > (5641) C20H21N3O2S > (5641) 367.471771240234 > (5641) > (5641) 71 > (5641) A > (5641) 7 > (5641) MyriaScreenII > (5641) http://myriascreen.com/ > (5641) c1(c(c(C)c(s1)C(N1CCCCC1)=O)C#N)NC(c1ccc(cc1)C)=O > (5641) N-[3-cyano-4-methyl-5-(piperidylcarbonyl)(2-thienyl)](4-methylphenyl)carboxami de > (5641) 5 > (5641) 4 > (5641) 1 > (5641) -4.8600492477417 > (5641) 4.00488233566284 > (5641) 2 > (5641) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -1.2700 -1.9000 0.0000 C 0 0 0 0 0 0 -2.1100 -1.4300 0.0000 C 0 0 0 0 0 0 -2.9500 -1.9000 0.0000 C 0 0 0 0 0 0 -2.9500 -2.8900 0.0000 C 0 0 0 0 0 0 -3.7900 -3.3600 0.0000 C 0 0 0 0 0 0 -4.6400 -2.8900 0.0000 C 0 0 0 0 0 0 -4.6400 -1.9000 0.0000 C 0 0 0 0 0 0 -3.7900 -1.4300 0.0000 C 0 0 0 0 0 0 -3.7900 -0.4400 0.0000 O 0 0 0 0 0 0 -2.1100 -3.3600 0.0000 N 0 0 0 0 0 0 -1.2700 -2.8900 0.0000 C 0 0 0 0 0 0 -0.4400 -3.3900 0.0000 C 0 0 0 0 0 0 -2.1100 0.4400 0.0000 C 0 0 0 0 0 0 -1.2900 0.9200 0.0000 C 0 0 0 0 0 0 -1.2900 1.9000 0.0000 C 0 0 0 0 0 0 -2.1100 2.4100 0.0000 C 0 0 0 0 0 0 -2.9500 1.9000 0.0000 C 0 0 0 0 0 0 -2.9500 0.9200 0.0000 C 0 0 0 0 0 0 -2.1100 3.3900 0.0000 Cl 0 0 0 0 0 0 -0.4400 0.4100 0.0000 Cl 0 0 0 0 0 0 -0.4400 -1.4000 0.0000 C 0 0 0 0 0 0 0.4400 -1.9000 0.0000 O 0 0 0 0 0 0 1.2700 -1.4000 0.0000 C 0 0 0 0 0 0 2.1200 -1.9000 0.0000 C 0 0 0 0 0 0 2.9600 -1.4000 0.0000 C 0 0 0 0 0 0 3.8000 -1.9000 0.0000 C 0 0 0 0 0 0 4.6400 -1.4000 0.0000 C 0 0 0 0 0 0 4.6400 -0.4400 0.0000 C 0 0 0 0 0 0 3.8000 0.0600 0.0000 C 0 0 0 0 0 0 2.9600 -0.4400 0.0000 C 0 0 0 0 0 0 -0.4400 -0.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 21 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 20 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 21 22 1 0 21 31 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (5642) ST014884 > (5642) C25H23Cl2NO3 > (5642) 456.367950439453 > (5642) > (5642) 71 > (5642) B > (5642) 7 > (5642) MyriaScreenII > (5642) http://myriascreen.com/ > (5642) C=1(C(C=2C(=O)CCCC2NC1C)c1c(cc(cc1)Cl)Cl)C(=O)OCCc1ccccc1 > (5642) 2-phenylethyl 4-(2,4-dichlorophenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinol ine-3-carboxylate > (5642) 4 > (5642) 3 > (5642) 5 > (5642) -6.11917543411255 > (5642) 7.11802864074707 > (5642) 3 > (5642) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 1.7000 -1.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.7700 0.0000 C 0 0 0 0 0 0 0.0000 -1.2400 0.0000 C 0 0 0 0 0 0 0.0000 -2.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -2.7200 0.0000 C 0 0 0 0 0 0 -1.7000 -2.2400 0.0000 C 0 0 0 0 0 0 -1.7000 -1.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7700 0.0000 C 0 0 0 0 0 0 -0.8400 0.2100 0.0000 O 0 0 0 0 0 0 -2.5600 -2.7200 0.0000 C 0 0 0 0 0 0 -3.3900 -2.2400 0.0000 C 0 0 0 0 0 0 -4.2500 -2.7200 0.0000 C 0 0 0 0 0 0 -4.2500 -3.6900 0.0000 C 0 0 0 0 0 0 -3.3900 -4.1900 0.0000 C 0 0 0 0 0 0 -2.5600 -3.6900 0.0000 C 0 0 0 0 0 0 -5.1300 -4.2100 0.0000 Cl 0 0 0 0 0 0 0.8400 -2.7200 0.0000 N 0 0 0 0 0 0 1.7000 -2.2400 0.0000 C 0 0 0 0 0 0 2.5800 -2.7400 0.0000 C 0 0 0 0 0 0 0.8400 0.8200 0.0000 C 0 0 0 0 0 0 1.6900 1.2900 0.0000 C 0 0 0 0 0 0 1.6900 2.2700 0.0000 C 0 0 0 0 0 0 0.8400 2.7500 0.0000 C 0 0 0 0 0 0 -0.0200 2.2700 0.0000 C 0 0 0 0 0 0 -0.0200 1.2900 0.0000 C 0 0 0 0 0 0 0.8600 3.7400 0.0000 O 0 0 0 0 0 0 1.7000 4.2100 0.0000 C 0 0 0 0 0 0 2.5500 0.7900 0.0000 O 0 0 0 0 0 0 3.4100 1.2700 0.0000 C 0 0 0 0 0 0 2.5800 -0.7400 0.0000 C 0 0 0 0 0 0 3.4100 -1.2400 0.0000 O 0 0 0 0 0 0 4.2700 -0.7400 0.0000 C 0 0 0 0 0 0 5.1300 -1.2400 0.0000 C 0 0 0 0 0 0 2.5800 0.2300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 30 1 0 2 3 1 0 2 20 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 17 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 1 0 18 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 28 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 26 27 1 0 28 29 1 0 30 31 1 0 30 34 2 0 31 32 1 0 32 33 1 0 M END > (5643) ST014909 > (5643) C27H28ClNO5 > (5643) 481.975769042969 > (5643) > (5643) 71 > (5643) C > (5643) 7 > (5643) MyriaScreenII > (5643) http://myriascreen.com/ > (5643) C=1(C(C=2C(CC(CC2NC1C)c1ccc(cc1)Cl)=O)c1c(cc(cc1)OC)OC)C(=O)OCC > (5643) ethyl 4-(2,4-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-1,4,6,7,8-pent ahydroquinoline-3-carboxylate > (5643) 6 > (5643) 3 > (5643) 6 > (5643) -6.13676261901855 > (5643) 6.69019412994385 > (5643) 5 > (5643) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.4400 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3100 -0.4900 0.0000 C 0 0 0 0 0 0 -1.3100 0.5100 0.0000 C 0 0 0 0 0 0 -2.1700 1.0200 0.0000 C 0 0 0 0 0 0 -2.1700 2.0000 0.0000 C 0 0 0 0 0 0 -1.3100 2.5100 0.0000 C 0 0 0 0 0 0 -0.4300 2.0100 0.0000 C 0 0 0 0 0 0 -0.4300 1.0200 0.0000 C 0 0 0 0 0 0 -3.0300 2.4900 0.0000 Cl 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 N 0 0 0 0 0 0 -2.1700 -2.0100 0.0000 C 0 0 0 0 0 0 -3.0300 -2.5100 0.0000 O 0 0 0 0 0 0 -1.3100 -2.4900 0.0000 N 0 0 0 0 0 0 -0.4400 -2.0100 0.0000 C 0 0 0 0 0 0 0.4300 -2.5100 0.0000 C 0 0 0 0 0 0 0.4300 -0.4900 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 O 0 0 0 0 0 0 2.1700 -0.5100 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 16 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 1 0 M END > (5644) ST014939 > (5644) C14H15ClN2O3 > (5644) 294.737487792969 > (5644) > (5644) 71 > (5644) D > (5644) 7 > (5644) MyriaScreenII > (5644) http://myriascreen.com/ > (5644) C=1(C(NC(NC1C)=O)c1cc(Cl)ccc1)C(=O)OCC > (5644) ethyl 6-(3-chlorophenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate > (5644) 5 > (5644) 4 > (5644) 4 > (5644) -4.19589185714722 > (5644) 3.69378757476807 > (5644) 3 > (5644) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.5100 -1.3200 0.0000 C 0 0 0 0 0 0 -1.3400 -0.8600 0.0000 C 0 0 0 0 0 0 -2.1900 -1.3200 0.0000 C 0 0 0 0 0 0 -2.1900 -2.2900 0.0000 C 0 0 0 0 0 0 -3.0000 -2.7400 0.0000 C 0 0 0 0 0 0 -3.8300 -2.2900 0.0000 C 0 0 0 0 0 0 -3.8300 -1.3200 0.0000 C 0 0 0 0 0 0 -3.0000 -0.8600 0.0000 C 0 0 0 0 0 0 -3.0000 0.1300 0.0000 O 0 0 0 0 0 0 -1.3400 -2.7400 0.0000 N 0 0 0 0 0 0 -0.5100 -2.2900 0.0000 C 0 0 0 0 0 0 0.3300 -2.7800 0.0000 C 0 0 0 0 0 0 -1.3400 0.8400 0.0000 C 0 0 0 0 0 0 -0.5100 1.3300 0.0000 C 0 0 0 0 0 0 -0.5100 2.2700 0.0000 C 0 0 0 0 0 0 -1.3400 2.7800 0.0000 C 0 0 0 0 0 0 -2.2100 2.2700 0.0000 C 0 0 0 0 0 0 -2.2100 1.3300 0.0000 C 0 0 0 0 0 0 0.3700 2.7800 0.0000 Cl 0 0 0 0 0 0 0.3700 0.8400 0.0000 Cl 0 0 0 0 0 0 0.3300 -0.8100 0.0000 C 0 0 0 0 0 0 1.1900 -1.3200 0.0000 O 0 0 0 0 0 0 2.0600 -0.8000 0.0000 C 0 0 0 0 0 0 2.9500 -1.3200 0.0000 C 0 0 0 0 0 0 3.8300 -0.8100 0.0000 C 0 0 0 0 0 0 0.3300 0.1300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 21 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 20 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 21 22 1 0 21 26 2 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (5645) ST014958 > (5645) C20H21Cl2NO3 > (5645) 394.297088623047 > (5645) > (5645) 71 > (5645) E > (5645) 7 > (5645) MyriaScreenII > (5645) http://myriascreen.com/ > (5645) C=1(C(C=2C(=O)CCCC2NC1C)c1c(c(Cl)ccc1)Cl)C(=O)OCCC > (5645) propyl 4-(2,3-dichlorophenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-c arboxylate > (5645) 4 > (5645) 4 > (5645) 5 > (5645) -5.378089427948 > (5645) 5.80469608306885 > (5645) 3 > (5645) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.3100 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1900 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1900 0.5200 0.0000 C 0 0 0 0 0 0 -3.0400 1.0200 0.0000 C 0 0 0 0 0 0 -3.0400 1.9900 0.0000 C 0 0 0 0 0 0 -2.1900 2.5100 0.0000 C 0 0 0 0 0 0 -1.3100 2.0100 0.0000 C 0 0 0 0 0 0 -1.3100 1.0200 0.0000 C 0 0 0 0 0 0 -3.9000 2.4900 0.0000 Cl 0 0 0 0 0 0 -3.0400 -1.0000 0.0000 N 0 0 0 0 0 0 -3.0400 -2.0100 0.0000 C 0 0 0 0 0 0 -3.8900 -2.5100 0.0000 O 0 0 0 0 0 0 -2.1900 -2.4900 0.0000 N 0 0 0 0 0 0 -1.3100 -2.0100 0.0000 C 0 0 0 0 0 0 -0.4400 -2.5100 0.0000 C 0 0 0 0 0 0 -0.4400 -0.5000 0.0000 C 0 0 0 0 0 0 0.4100 -1.0000 0.0000 O 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5100 0.0000 C 0 0 0 0 0 0 3.9000 -1.0200 0.0000 C 0 0 0 0 0 0 -0.4400 0.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 16 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 22 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (5646) ST014966 > (5646) C16H19ClN2O3 > (5646) 322.791229248047 > (5646) > (5646) 71 > (5646) F > (5646) 7 > (5646) MyriaScreenII > (5646) http://myriascreen.com/ > (5646) C=1(C(NC(NC1C)=O)c1cc(Cl)ccc1)C(=O)OCCCC > (5646) butyl 6-(3-chlorophenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate > (5646) 5 > (5646) 4 > (5646) 6 > (5646) -4.65782070159912 > (5646) 4.68786668777466 > (5646) 3 > (5646) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -0.8300 -1.2600 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7700 0.0000 C 0 0 0 0 0 0 -2.5000 -1.2600 0.0000 C 0 0 0 0 0 0 -2.5000 -2.2300 0.0000 C 0 0 0 0 0 0 -3.3300 -2.7100 0.0000 C 0 0 0 0 0 0 -4.1600 -2.2300 0.0000 C 0 0 0 0 0 0 -4.1600 -1.2600 0.0000 C 0 0 0 0 0 0 -3.3300 -0.7700 0.0000 C 0 0 0 0 0 0 -3.3300 0.2000 0.0000 O 0 0 0 0 0 0 -4.6600 -3.0600 0.0000 C 0 0 0 0 0 0 -5.1300 -2.3600 0.0000 C 0 0 0 0 0 0 -1.6800 -2.7100 0.0000 N 0 0 0 0 0 0 -0.8300 -2.2300 0.0000 C 0 0 0 0 0 0 0.0100 -2.7100 0.0000 C 0 0 0 0 0 0 -1.6800 1.1400 0.0000 C 0 0 0 0 0 0 -0.8400 1.6200 0.0000 C 0 0 0 0 0 0 -0.8400 2.5700 0.0000 C 0 0 0 0 0 0 -1.6800 3.0600 0.0000 C 0 0 0 0 0 0 -2.5200 2.5700 0.0000 C 0 0 0 0 0 0 -2.5200 1.6200 0.0000 C 0 0 0 0 0 0 -0.0100 1.1400 0.0000 Cl 0 0 0 0 0 0 0.0100 -0.7600 0.0000 C 0 0 0 0 0 0 0.8400 -1.2400 0.0000 O 0 0 0 0 0 0 1.6800 -0.7600 0.0000 C 0 0 0 0 0 0 2.5500 -1.2600 0.0000 C 0 0 0 0 0 0 3.4100 -0.7600 0.0000 C 0 0 0 0 0 0 4.2700 -1.2600 0.0000 C 0 0 0 0 0 0 5.1300 -0.7600 0.0000 C 0 0 0 0 0 0 5.1300 0.2500 0.0000 C 0 0 0 0 0 0 4.2600 0.7400 0.0000 C 0 0 0 0 0 0 3.4000 0.2300 0.0000 C 0 0 0 0 0 0 0.0100 0.2000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 22 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 10 1 0 6 11 1 0 7 8 1 0 8 9 2 0 12 13 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 21 1 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 1 0 22 32 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 31 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 M END > (5647) ST015085 > (5647) C27H28ClNO3 > (5647) 449.976959228516 > (5647) > (5647) 71 > (5647) G > (5647) 7 > (5647) MyriaScreenII > (5647) http://myriascreen.com/ > (5647) C=1(C(C=2C(CC(CC2NC1C)(C)C)=O)c1c(Cl)cccc1)C(=O)OCCc1ccccc1 > (5647) 2-phenylethyl 4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroqui noline-3-carboxylate > (5647) 4 > (5647) 3 > (5647) 5 > (5647) -6.36923789978027 > (5647) 7.67944192886353 > (5647) 3 > (5647) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -1.7400 -0.9900 0.0000 C 0 0 0 0 0 0 -2.6100 -0.4800 0.0000 C 0 0 0 0 0 0 -3.4600 -0.9900 0.0000 C 0 0 0 0 0 0 -3.4600 -1.9900 0.0000 C 0 0 0 0 0 0 -4.3300 -2.4900 0.0000 C 0 0 0 0 0 0 -5.1900 -1.9900 0.0000 C 0 0 0 0 0 0 -5.1900 -0.9900 0.0000 C 0 0 0 0 0 0 -4.3300 -0.4800 0.0000 C 0 0 0 0 0 0 -4.3300 0.5100 0.0000 O 0 0 0 0 0 0 -2.6100 -2.4900 0.0000 N 0 0 0 0 0 0 -1.7400 -1.9900 0.0000 C 0 0 0 0 0 0 -0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 -2.6100 0.5100 0.0000 C 0 0 0 0 0 0 -1.7400 1.0200 0.0000 C 0 0 0 0 0 0 -1.7400 2.0100 0.0000 C 0 0 0 0 0 0 -2.6100 2.5000 0.0000 C 0 0 0 0 0 0 -3.4600 2.0100 0.0000 C 0 0 0 0 0 0 -3.4600 1.0200 0.0000 C 0 0 0 0 0 0 -0.8600 2.5000 0.0000 Cl 0 0 0 0 0 0 -0.8600 -0.4800 0.0000 C 0 0 0 0 0 0 0.0100 -0.9900 0.0000 O 0 0 0 0 0 0 0.8700 -0.4800 0.0000 C 0 0 0 0 0 0 1.7400 -0.9800 0.0000 C 0 0 0 0 0 0 2.5900 -0.4700 0.0000 O 0 0 0 0 0 0 3.4600 -0.9600 0.0000 C 0 0 0 0 0 0 3.4600 -1.9700 0.0000 C 0 0 0 0 0 0 4.3400 -2.4600 0.0000 C 0 0 0 0 0 0 5.1900 -1.9600 0.0000 C 0 0 0 0 0 0 5.1900 -0.9500 0.0000 C 0 0 0 0 0 0 4.3200 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8600 0.5200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 20 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 20 21 1 0 20 31 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (5648) ST015091 > (5648) C25H24ClNO4 > (5648) 437.922607421875 > (5648) > (5648) 71 > (5648) H > (5648) 7 > (5648) MyriaScreenII > (5648) http://myriascreen.com/ > (5648) C=1(C(C=2C(=O)CCCC2NC1C)c1cc(Cl)ccc1)C(=O)OCCOc1ccccc1 > (5648) 2-phenoxyethyl 4-(3-chlorophenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline -3-carboxylate > (5648) 5 > (5648) 3 > (5648) 6 > (5648) -5.78590154647827 > (5648) 6.16247320175171 > (5648) 4 > (5648) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 -1.2800 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1100 -0.7600 0.0000 C 0 0 0 0 0 0 -2.9400 -1.2500 0.0000 C 0 0 0 0 0 0 -2.9400 -2.2200 0.0000 C 0 0 0 0 0 0 -3.7600 -2.7000 0.0000 C 0 0 0 0 0 0 -4.6000 -2.2200 0.0000 C 0 0 0 0 0 0 -4.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.7600 -0.7600 0.0000 C 0 0 0 0 0 0 -3.7600 0.2000 0.0000 O 0 0 0 0 0 0 -5.0900 -3.0600 0.0000 C 0 0 0 0 0 0 -5.5600 -2.3400 0.0000 C 0 0 0 0 0 0 -2.1100 -2.7000 0.0000 N 0 0 0 0 0 0 -1.2800 -2.2200 0.0000 C 0 0 0 0 0 0 -0.4300 -2.7100 0.0000 C 0 0 0 0 0 0 -2.1200 1.1400 0.0000 C 0 0 0 0 0 0 -1.2900 1.6200 0.0000 C 0 0 0 0 0 0 -1.2900 2.5800 0.0000 C 0 0 0 0 0 0 -2.1200 3.0600 0.0000 C 0 0 0 0 0 0 -2.9400 2.5800 0.0000 C 0 0 0 0 0 0 -2.9400 1.6200 0.0000 C 0 0 0 0 0 0 -0.4200 1.1300 0.0000 Cl 0 0 0 0 0 0 -0.4300 -0.7600 0.0000 C 0 0 0 0 0 0 0.4000 -1.2500 0.0000 O 0 0 0 0 0 0 1.2400 -0.7600 0.0000 C 0 0 0 0 0 0 2.1000 -1.2500 0.0000 C 0 0 0 0 0 0 2.9700 -0.7500 0.0000 O 0 0 0 0 0 0 3.8300 -1.2500 0.0000 C 0 0 0 0 0 0 3.8300 -2.2500 0.0000 C 0 0 0 0 0 0 4.7000 -2.7500 0.0000 C 0 0 0 0 0 0 5.5600 -2.2400 0.0000 C 0 0 0 0 0 0 5.5600 -1.2300 0.0000 C 0 0 0 0 0 0 4.6800 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 22 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 10 1 0 6 11 1 0 7 8 1 0 8 9 2 0 12 13 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 21 1 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 1 0 22 33 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 32 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 M END > (5649) ST015096 > (5649) C27H28ClNO4 > (5649) 465.976348876953 > (5649) > (5649) 71 > (5649) A > (5649) 8 > (5649) MyriaScreenII > (5649) http://myriascreen.com/ > (5649) C=1(C(C=2C(CC(CC2NC1C)(C)C)=O)c1c(Cl)cccc1)C(=O)OCCOc1ccccc1 > (5649) 2-phenoxyethyl 4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroqu inoline-3-carboxylate > (5649) 5 > (5649) 3 > (5649) 6 > (5649) -6.27018213272095 > (5649) 7.23434829711914 > (5649) 4 > (5649) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -1.3000 -1.4900 0.0000 C 0 0 0 0 0 0 -2.1700 -0.9900 0.0000 C 0 0 0 0 0 0 -3.0300 -1.4900 0.0000 C 0 0 0 0 0 0 -3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 -3.8900 -3.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -2.5000 0.0000 C 0 0 0 0 0 0 -4.7600 -1.4900 0.0000 C 0 0 0 0 0 0 -3.8900 -0.9900 0.0000 C 0 0 0 0 0 0 -3.8900 0.0000 0.0000 O 0 0 0 0 0 0 -2.1700 -3.0000 0.0000 N 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -3.0100 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5100 0.0000 C 0 0 0 0 0 0 -1.3000 1.5100 0.0000 C 0 0 0 0 0 0 -2.1700 2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 1.5100 0.0000 C 0 0 0 0 0 0 -3.0300 0.5100 0.0000 C 0 0 0 0 0 0 -2.1700 3.0100 0.0000 Cl 0 0 0 0 0 0 -0.4400 2.0000 0.0000 Cl 0 0 0 0 0 0 -0.4300 -0.9900 0.0000 C 0 0 0 0 0 0 0.4400 -1.4900 0.0000 O 0 0 0 0 0 0 1.3000 -0.9900 0.0000 C 0 0 0 0 0 0 2.1700 -1.4800 0.0000 C 0 0 0 0 0 0 3.0300 -0.9700 0.0000 C 0 0 0 0 0 0 3.0300 0.0200 0.0000 C 0 0 0 0 0 0 3.8800 0.5300 0.0000 C 0 0 0 0 0 0 4.7600 0.0300 0.0000 C 0 0 0 0 0 0 4.7600 -0.9700 0.0000 C 0 0 0 0 0 0 3.9000 -1.4700 0.0000 C 0 0 0 0 0 0 -0.4300 0.0200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 21 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 19 1 0 17 18 2 0 21 22 1 0 21 31 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 30 2 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 M END > (5650) ST015098 > (5650) C25H23Cl2NO3 > (5650) 456.367950439453 > (5650) > (5650) 71 > (5650) B > (5650) 8 > (5650) MyriaScreenII > (5650) http://myriascreen.com/ > (5650) C=1(C(C=2C(=O)CCCC2NC1C)c1cc(Cl)c(cc1)Cl)C(=O)OCCc1ccccc1 > (5650) 2-phenylethyl 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinol ine-3-carboxylate > (5650) 4 > (5650) 3 > (5650) 5 > (5650) -6.13194370269775 > (5650) 7.17535257339478 > (5650) 3 > (5650) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.0000 -0.4400 0.0000 C 0 0 0 0 0 0 -0.9900 -0.4400 0.0000 C 0 0 0 0 0 0 -0.5000 0.4300 0.0000 C 0 0 0 0 0 0 0.4900 0.4300 0.0000 C 0 0 0 0 0 0 0.9900 1.3000 0.0000 C 0 0 0 0 0 0 1.9800 1.3200 0.0000 C 0 0 0 0 0 0 2.4900 0.4500 0.0000 C 0 0 0 0 0 0 2.0000 -0.4300 0.0000 C 0 0 0 0 0 0 0.9900 -0.4300 0.0000 C 0 0 0 0 0 0 3.4900 0.4500 0.0000 O 0 0 0 0 0 0 4.0000 -0.4100 0.0000 C 0 0 0 0 0 0 2.4800 2.1800 0.0000 O 0 0 0 0 0 0 3.4700 2.1900 0.0000 C 0 0 0 0 0 0 0.4800 2.1700 0.0000 O 0 0 0 0 0 0 0.9700 3.0400 0.0000 C 0 0 0 0 0 0 -1.0000 1.2900 0.0000 C 0 0 0 0 0 0 -2.0000 1.2900 0.0000 C 0 0 0 0 0 0 -2.5000 2.1500 0.0000 O 0 0 0 0 0 0 -2.5000 0.4200 0.0000 N 0 0 0 0 0 0 -0.4900 -1.3200 0.0000 C 0 0 0 0 0 0 -0.9900 -2.1800 0.0000 C 0 0 0 0 0 0 -2.0000 -2.1800 0.0000 C 0 0 0 0 0 0 -2.4900 -1.3100 0.0000 C 0 0 0 0 0 0 -3.4800 -1.3100 0.0000 C 0 0 0 0 0 0 -4.0000 -2.1700 0.0000 C 0 0 0 0 0 0 -3.4800 -3.0400 0.0000 C 0 0 0 0 0 0 -2.4900 -3.0400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 19 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 16 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 14 1 0 6 7 2 0 6 12 1 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 12 13 1 0 14 15 1 0 16 17 1 0 17 18 2 0 17 19 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 27 2 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 M END > (5651) ST015180 > (5651) C22H21NO4 > (5651) 363.4130859375 > (5651) > (5651) 71 > (5651) C > (5651) 8 > (5651) MyriaScreenII > (5651) http://myriascreen.com/ > (5651) c12c(C(c3c(c(OC)c(cc3)OC)OC)CC(N1)=O)ccc1c2cccc1 > (5651) 4-(2,3,4-trimethoxyphenyl)-1,3,4-trihydrobenzo[h]quinolin-2-one > (5651) 5 > (5651) 4 > (5651) 4 > (5651) -5.10628461837769 > (5651) 4.98019170761108 > (5651) 4 > (5651) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 1.7300 -1.5100 0.0000 C 0 0 0 0 0 0 1.7300 -2.5100 0.0000 C 0 0 0 0 0 0 2.5900 -3.0200 0.0000 C 0 0 0 0 0 0 0.8600 -3.0100 0.0000 N 0 0 0 0 0 0 -0.0100 -2.5100 0.0000 C 0 0 0 0 0 0 -0.0100 -1.5100 0.0000 C 0 0 0 0 0 0 0.8600 -1.0100 0.0000 C 0 0 0 0 0 0 0.8600 -0.0200 0.0000 C 0 0 0 0 0 0 1.7300 0.4900 0.0000 C 0 0 0 0 0 0 1.7300 1.4900 0.0000 C 0 0 0 0 0 0 0.8600 1.9900 0.0000 C 0 0 0 0 0 0 -0.0100 1.4900 0.0000 C 0 0 0 0 0 0 -0.0100 0.4900 0.0000 C 0 0 0 0 0 0 0.8600 2.9900 0.0000 N 0 0 0 0 0 0 1.7200 3.4900 0.0000 C 0 0 0 0 0 0 1.7200 4.4900 0.0000 C 0 0 0 0 0 0 -0.0200 3.4900 0.0000 C 0 0 0 0 0 0 -0.0200 4.4900 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0100 0.0000 C 0 0 0 0 0 0 -1.7400 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7400 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -3.0100 0.0000 C 0 0 0 0 0 0 -2.6100 -3.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -2.4800 0.0000 C 0 0 0 0 0 0 -4.3200 -2.9900 0.0000 C 0 0 0 0 0 0 -4.3400 -3.9900 0.0000 C 0 0 0 0 0 0 -3.4600 -4.4900 0.0000 C 0 0 0 0 0 0 -2.6100 -3.9900 0.0000 C 0 0 0 0 0 0 -3.4500 -1.4900 0.0000 Cl 0 0 0 0 0 0 -0.8600 -0.0100 0.0000 O 0 0 0 0 0 0 2.5900 -1.0100 0.0000 C 0 0 0 0 0 0 3.4700 -1.5000 0.0000 O 0 0 0 0 0 0 4.3400 -1.0100 0.0000 C 0 0 0 0 0 0 2.5900 -0.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 31 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 22 1 0 6 7 1 0 6 19 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 19 20 1 0 19 30 2 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 24 29 1 0 25 26 2 0 26 27 1 0 27 28 2 0 31 32 1 0 31 34 2 0 32 33 1 0 M END > (5652) ST015182 > (5652) C28H31ClN2O3 > (5652) 479.018524169922 > (5652) > (5652) 71 > (5652) D > (5652) 8 > (5652) MyriaScreenII > (5652) http://myriascreen.com/ > (5652) C1(=C(NC2=C(C1c1ccc(cc1)N(CC)CC)C(CC(c1c(Cl)cccc1)C2)=O)C)C(=O)OC > (5652) methyl 4-[4-(diethylamino)phenyl]-7-(2-chlorophenyl)-2-methyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carboxylate > (5652) 5 > (5652) 3 > (5652) 5 > (5652) -6.50924205780029 > (5652) 7.60526418685913 > (5652) 3 > (5652) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -1.6400 -1.4700 0.0000 C 0 0 0 0 0 0 -2.5100 -0.9600 0.0000 C 0 0 0 0 0 0 -2.5100 0.0400 0.0000 C 0 0 0 0 0 0 -1.6400 0.5400 0.0000 C 0 0 0 0 0 0 -1.6400 1.5500 0.0000 C 0 0 0 0 0 0 -2.4900 2.0300 0.0000 C 0 0 0 0 0 0 -3.3700 1.5200 0.0000 C 0 0 0 0 0 0 -3.3700 0.5400 0.0000 C 0 0 0 0 0 0 -4.2400 2.0100 0.0000 N 0 0 0 0 0 0 -5.0900 1.5200 0.0000 O 0 0 0 0 0 0 -4.2400 3.0200 0.0000 O 0 0 0 0 0 0 -3.3700 -1.4700 0.0000 N 0 0 0 0 0 0 -3.3700 -2.4700 0.0000 C 0 0 0 0 0 0 -4.2200 -2.9700 0.0000 O 0 0 0 0 0 0 -2.5100 -2.9700 0.0000 N 0 0 0 0 0 0 -1.6400 -2.4700 0.0000 C 0 0 0 0 0 0 -0.7700 -2.9700 0.0000 C 0 0 0 0 0 0 -0.7700 -0.9600 0.0000 C 0 0 0 0 0 0 -0.7700 0.0400 0.0000 O 0 0 0 0 0 0 0.0900 -1.4800 0.0000 O 0 0 0 0 0 0 0.9600 -0.9900 0.0000 C 0 0 0 0 0 0 1.8300 -1.5000 0.0000 C 0 0 0 0 0 0 1.8100 -2.5000 0.0000 C 0 0 0 0 0 0 2.6700 -3.0200 0.0000 C 0 0 0 0 0 0 3.5400 -2.5300 0.0000 C 0 0 0 0 0 0 3.5600 -1.5200 0.0000 C 0 0 0 0 0 0 2.6900 -1.0200 0.0000 C 0 0 0 0 0 0 4.5100 -1.2200 0.0000 O 0 0 0 0 0 0 5.0900 -2.0300 0.0000 C 0 0 0 0 0 0 4.4900 -2.8400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 18 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 30 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 M CHG 2 9 1 11 -1 M END > (5653) ST015188 > (5653) C20H17N3O7 > (5653) 411.371002197266 > (5653) > (5653) 71 > (5653) E > (5653) 8 > (5653) MyriaScreenII > (5653) http://myriascreen.com/ > (5653) C=1(C(NC(NC1C)=O)c1cc([N+]([O-])=O)ccc1)C(OCc1cc2OCOc2cc1)=O > (5653) 2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-1,3,6- trihydropyrimidine-5-carboxylate > (5653) 10 > (5653) 4 > (5653) 5 > (5653) -4.59782934188843 > (5653) 3.51112484931946 > (5653) 7 > (5653) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 2.1500 -1.0000 0.0000 C 0 0 0 0 0 0 2.1500 -2.0000 0.0000 C 0 0 0 0 0 0 3.0300 -2.5100 0.0000 C 0 0 0 0 0 0 1.2800 -2.5000 0.0000 N 0 0 0 0 0 0 0.4200 -2.0000 0.0000 C 0 0 0 0 0 0 0.4200 -1.0000 0.0000 C 0 0 0 0 0 0 1.2800 -0.4900 0.0000 C 0 0 0 0 0 0 1.2800 0.5100 0.0000 C 0 0 0 0 0 0 0.4200 1.0100 0.0000 C 0 0 0 0 0 0 0.4200 2.0000 0.0000 C 0 0 0 0 0 0 1.2800 2.5100 0.0000 C 0 0 0 0 0 0 2.1500 2.0000 0.0000 C 0 0 0 0 0 0 2.1500 1.0100 0.0000 C 0 0 0 0 0 0 1.2800 3.5000 0.0000 N 0 0 0 0 0 0 0.4200 4.0000 0.0000 C 0 0 0 0 0 0 2.1500 4.0000 0.0000 C 0 0 0 0 0 0 -0.4500 -0.4900 0.0000 C 0 0 0 0 0 0 -1.3200 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3200 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4500 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -3.4800 0.0000 C 0 0 0 0 0 0 -3.0300 -4.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -3.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -4.0000 0.0000 Cl 0 0 0 0 0 0 -0.4500 0.5100 0.0000 O 0 0 0 0 0 0 3.0300 -0.4900 0.0000 C 0 0 0 0 0 0 3.8800 -1.0000 0.0000 O 0 0 0 0 0 0 4.7600 -0.4900 0.0000 C 0 0 0 0 0 0 3.0300 0.5100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 29 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 20 1 0 6 7 1 0 6 17 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 28 2 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 24 27 1 0 25 26 1 0 29 30 1 0 29 32 2 0 30 31 1 0 M END > (5654) ST015212 > (5654) C26H27ClN2O3 > (5654) 450.964752197266 > (5654) > (5654) 71 > (5654) F > (5654) 8 > (5654) MyriaScreenII > (5654) http://myriascreen.com/ > (5654) C1(=C(NC2=C(C1c1ccc(cc1)N(C)C)C(CC(c1ccc(cc1)Cl)C2)=O)C)C(=O)OC > (5654) methyl 4-[4-(dimethylamino)phenyl]-7-(4-chlorophenyl)-2-methyl-5-oxo-1,4,6,7,8 -pentahydroquinoline-3-carboxylate > (5654) 5 > (5654) 3 > (5654) 2 > (5654) -6.08379793167114 > (5654) 6.73585557937622 > (5654) 3 > (5654) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 2.1500 -0.7500 0.0000 C 0 0 0 0 0 0 2.1500 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -2.2600 0.0000 C 0 0 0 0 0 0 1.2800 -2.2500 0.0000 N 0 0 0 0 0 0 0.4200 -1.7500 0.0000 C 0 0 0 0 0 0 0.4200 -0.7500 0.0000 C 0 0 0 0 0 0 1.2800 -0.2400 0.0000 C 0 0 0 0 0 0 1.2800 0.7600 0.0000 C 0 0 0 0 0 0 0.4200 1.2600 0.0000 C 0 0 0 0 0 0 0.4200 2.2500 0.0000 C 0 0 0 0 0 0 1.2800 2.7500 0.0000 C 0 0 0 0 0 0 1.2800 3.7500 0.0000 C 0 0 0 0 0 0 2.1500 2.2500 0.0000 C 0 0 0 0 0 0 2.1500 1.2600 0.0000 C 0 0 0 0 0 0 -0.4500 -0.2400 0.0000 C 0 0 0 0 0 0 -1.3200 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3200 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4500 -2.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -2.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -2.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -3.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -3.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -3.2300 0.0000 C 0 0 0 0 0 0 -4.7600 -3.7500 0.0000 Cl 0 0 0 0 0 0 -0.4500 0.7600 0.0000 O 0 0 0 0 0 0 3.0300 -0.2400 0.0000 C 0 0 0 0 0 0 3.8800 -0.7500 0.0000 O 0 0 0 0 0 0 4.7600 -0.2400 0.0000 C 0 0 0 0 0 0 3.0300 0.7600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 27 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 18 1 0 6 7 1 0 6 15 1 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 15 16 1 0 15 26 2 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 27 28 1 0 27 30 2 0 28 29 1 0 M END > (5655) ST015214 > (5655) C25H24ClNO3 > (5655) 421.923187255859 > (5655) > (5655) 71 > (5655) G > (5655) 8 > (5655) MyriaScreenII > (5655) http://myriascreen.com/ > (5655) C1(=C(NC2=C(C1c1ccc(cc1)C)C(CC(c1ccc(cc1)Cl)C2)=O)C)C(=O)OC > (5655) methyl 7-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-1,4,6,7,8-pentahyd roquinoline-3-carboxylate > (5655) 4 > (5655) 3 > (5655) 2 > (5655) -5.90554809570313 > (5655) 6.68280076980591 > (5655) 3 > (5655) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 2.1300 -0.6700 0.0000 C 0 0 0 0 0 0 1.2900 -0.1900 0.0000 C 0 0 0 0 0 0 0.4600 -0.6700 0.0000 C 0 0 0 0 0 0 0.4600 -1.6400 0.0000 C 0 0 0 0 0 0 -0.3700 -2.1200 0.0000 C 0 0 0 0 0 0 -1.2100 -1.6400 0.0000 C 0 0 0 0 0 0 -1.2100 -0.6700 0.0000 C 0 0 0 0 0 0 -0.3700 -0.1900 0.0000 C 0 0 0 0 0 0 -0.3700 0.7800 0.0000 O 0 0 0 0 0 0 -2.0600 -2.1300 0.0000 C 0 0 0 0 0 0 -2.9100 -1.6400 0.0000 C 0 0 0 0 0 0 -3.7800 -2.1300 0.0000 C 0 0 0 0 0 0 -3.7800 -3.1200 0.0000 C 0 0 0 0 0 0 -2.9100 -3.6300 0.0000 C 0 0 0 0 0 0 -2.0600 -3.1200 0.0000 C 0 0 0 0 0 0 -4.6400 -3.6300 0.0000 Cl 0 0 0 0 0 0 1.2900 -2.1200 0.0000 N 0 0 0 0 0 0 2.1300 -1.6400 0.0000 C 0 0 0 0 0 0 2.9700 -2.1200 0.0000 C 0 0 0 0 0 0 1.2800 1.7200 0.0000 C 0 0 0 0 0 0 2.1100 2.2000 0.0000 C 0 0 0 0 0 0 2.1100 3.1500 0.0000 C 0 0 0 0 0 0 1.2800 3.6300 0.0000 C 0 0 0 0 0 0 0.4500 3.1500 0.0000 C 0 0 0 0 0 0 0.4500 2.2000 0.0000 C 0 0 0 0 0 0 2.9600 1.7200 0.0000 F 0 0 0 0 0 0 2.9700 -0.1700 0.0000 C 0 0 0 0 0 0 3.8000 -0.6600 0.0000 O 0 0 0 0 0 0 4.6400 -0.1700 0.0000 C 0 0 0 0 0 0 2.9700 0.7800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 27 1 0 2 3 1 0 2 20 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 17 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 1 0 18 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 26 1 0 22 23 2 0 23 24 1 0 24 25 2 0 27 28 1 0 27 30 2 0 28 29 1 0 M END > (5656) ST015216 > (5656) C24H21ClFNO3 > (5656) 425.886779785156 > (5656) > (5656) 71 > (5656) H > (5656) 8 > (5656) MyriaScreenII > (5656) http://myriascreen.com/ > (5656) C=1(C(C=2C(CC(CC2NC1C)c1ccc(cc1)Cl)=O)c1c(F)cccc1)C(=O)OC > (5656) methyl 7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahyd roquinoline-3-carboxylate > (5656) 4 > (5656) 3 > (5656) 3 > (5656) -5.73949575424194 > (5656) 6.37197828292847 > (5656) 3 > (5656) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 2.1400 -0.2400 0.0000 C 0 0 0 0 0 0 2.1400 -1.2400 0.0000 C 0 0 0 0 0 0 3.0100 -1.7500 0.0000 C 0 0 0 0 0 0 1.2700 -1.7400 0.0000 N 0 0 0 0 0 0 0.4100 -1.2400 0.0000 C 0 0 0 0 0 0 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 1.2700 0.2700 0.0000 C 0 0 0 0 0 0 1.2700 1.2600 0.0000 C 0 0 0 0 0 0 2.1400 1.7700 0.0000 C 0 0 0 0 0 0 2.1400 2.7600 0.0000 C 0 0 0 0 0 0 1.2700 3.2500 0.0000 C 0 0 0 0 0 0 0.4100 2.7600 0.0000 C 0 0 0 0 0 0 0.4100 1.7700 0.0000 C 0 0 0 0 0 0 -0.4600 0.2700 0.0000 C 0 0 0 0 0 0 -1.3300 -0.2400 0.0000 C 0 0 0 0 0 0 -1.3300 -1.2400 0.0000 C 0 0 0 0 0 0 -0.4600 -1.7400 0.0000 C 0 0 0 0 0 0 -2.1900 -1.7400 0.0000 C 0 0 0 0 0 0 -3.0600 -1.2400 0.0000 C 0 0 0 0 0 0 -3.9000 -1.7400 0.0000 C 0 0 0 0 0 0 -3.9000 -2.7400 0.0000 C 0 0 0 0 0 0 -3.0400 -3.2400 0.0000 C 0 0 0 0 0 0 -2.1900 -2.7400 0.0000 C 0 0 0 0 0 0 -4.7600 -3.2500 0.0000 Cl 0 0 0 0 0 0 -0.4600 1.2600 0.0000 O 0 0 0 0 0 0 3.0100 0.2700 0.0000 C 0 0 0 0 0 0 3.8900 -0.2400 0.0000 O 0 0 0 0 0 0 4.7600 0.2700 0.0000 C 0 0 0 0 0 0 3.0100 1.2700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 26 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 17 1 0 6 7 1 0 6 14 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 14 25 2 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 26 27 1 0 26 29 2 0 27 28 1 0 M END > (5657) ST015218 > (5657) C24H22ClNO3 > (5657) 407.896331787109 > (5657) > (5657) 71 > (5657) A > (5657) 9 > (5657) MyriaScreenII > (5657) http://myriascreen.com/ > (5657) C1(=C(NC2=C(C1c1ccccc1)C(CC(c1ccc(cc1)Cl)C2)=O)C)C(=O)OC > (5657) methyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-phenyl-1,4,6,7,8-pentahydroquinolin e-3-carboxylate > (5657) 4 > (5657) 3 > (5657) 2 > (5657) -5.6726598739624 > (5657) 6.17673683166504 > (5657) 3 > (5657) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.9900 -1.7200 0.0000 C 0 0 0 0 0 0 -1.9900 -1.7100 0.0000 C 0 0 0 0 0 0 -2.4900 -0.8600 0.0000 C 0 0 0 0 0 0 -2.5000 -2.5800 0.0000 N 0 0 0 0 0 0 -2.0000 -3.4500 0.0000 C 0 0 0 0 0 0 -1.0000 -3.4500 0.0000 C 0 0 0 0 0 0 -0.5000 -2.6000 0.0000 C 0 0 0 0 0 0 0.5000 -2.6000 0.0000 C 0 0 0 0 0 0 0.9900 -3.4700 0.0000 C 0 0 0 0 0 0 1.9900 -3.4800 0.0000 C 0 0 0 0 0 0 2.5100 -2.6200 0.0000 C 0 0 0 0 0 0 2.0100 -1.7500 0.0000 C 0 0 0 0 0 0 1.0100 -1.7500 0.0000 C 0 0 0 0 0 0 0.4700 -4.3300 0.0000 Cl 0 0 0 0 0 0 -2.5100 -4.3000 0.0000 O 0 0 0 0 0 0 -0.4800 -0.8600 0.0000 C 0 0 0 0 0 0 -0.9700 0.0100 0.0000 O 0 0 0 0 0 0 -0.4700 0.8700 0.0000 C 0 0 0 0 0 0 -0.9500 1.7400 0.0000 C 0 0 0 0 0 0 -0.4400 2.6100 0.0000 C 0 0 0 0 0 0 0.5500 2.5900 0.0000 C 0 0 0 0 0 0 1.0600 3.4600 0.0000 C 0 0 0 0 0 0 0.5600 4.3300 0.0000 C 0 0 0 0 0 0 -0.4400 4.3300 0.0000 C 0 0 0 0 0 0 -0.9400 3.4700 0.0000 C 0 0 0 0 0 0 0.5300 -0.8700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 16 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 12 13 2 0 16 17 1 0 16 26 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (5658) ST015248 > (5658) C21H20ClNO3 > (5658) 369.847442626953 > (5658) > (5658) 71 > (5658) B > (5658) 9 > (5658) MyriaScreenII > (5658) http://myriascreen.com/ > (5658) C1(=C(NC(CC1c1c(Cl)cccc1)=O)C)C(=O)OCCc1ccccc1 > (5658) 2-phenylethyl 4-(2-chlorophenyl)-2-methyl-6-oxo-1,4,5-trihydropyridine-3-carbo xylate > (5658) 4 > (5658) 4 > (5658) 5 > (5658) -5.36971950531006 > (5658) 5.84572792053223 > (5658) 3 > (5658) 1 $$$$ 12131116032D http://www.chemnavigator.com 36 40 0 0 0 0 0 0 0 0999 V2000 -2.2700 0.3600 0.0000 C 0 0 0 0 0 0 -2.7800 1.2000 0.0000 C 0 0 0 0 0 0 -2.4200 2.1600 0.0000 C 0 0 0 0 0 0 -1.4400 2.3500 0.0000 O 0 0 0 0 0 0 -3.0800 2.9200 0.0000 N 0 0 0 0 0 0 -4.0900 2.7200 0.0000 C 0 0 0 0 0 0 -4.7600 3.4500 0.0000 C 0 0 0 0 0 0 -4.4200 4.4400 0.0000 C 0 0 0 0 0 0 -5.0600 5.1900 0.0000 C 0 0 0 0 0 0 -6.0300 5.0400 0.0000 C 0 0 0 0 0 0 -6.4100 4.0800 0.0000 C 0 0 0 0 0 0 -7.3900 3.9200 0.0000 C 0 0 0 0 0 0 -8.0500 4.6900 0.0000 C 0 0 0 0 0 0 -7.6700 5.6400 0.0000 C 0 0 0 0 0 0 -6.6800 5.7800 0.0000 C 0 0 0 0 0 0 -3.4400 4.6200 0.0000 C 0 0 0 0 0 0 -2.7900 3.8600 0.0000 C 0 0 0 0 0 0 -3.7700 0.9400 0.0000 C 0 0 0 0 0 0 -3.8300 0.0000 0.0000 N 0 0 0 0 0 0 -2.9000 -0.3900 0.0000 N 0 0 0 0 0 0 -2.7200 -1.3900 0.0000 C 0 0 0 0 0 0 -1.7500 -1.7100 0.0000 C 0 0 0 0 0 0 -1.5800 -2.7100 0.0000 C 0 0 0 0 0 0 -2.3300 -3.3600 0.0000 C 0 0 0 0 0 0 -3.2800 -3.0400 0.0000 C 0 0 0 0 0 0 -3.5000 -2.0400 0.0000 C 0 0 0 0 0 0 -1.3000 0.1500 0.0000 N 0 0 0 0 0 0 -0.9800 -0.7800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9400 0.0000 C 0 0 0 0 0 0 0.3300 -1.8600 0.0000 C 0 0 0 0 0 0 1.3100 -2.0400 0.0000 C 0 0 0 0 0 0 1.9500 -1.2800 0.0000 C 0 0 0 0 0 0 1.6100 -0.3800 0.0000 C 0 0 0 0 0 0 0.6300 -0.1900 0.0000 C 0 0 0 0 0 0 -0.3200 -2.5900 0.0000 Cl 0 0 0 0 0 0 -1.2300 -1.0600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 20 1 0 1 27 1 0 2 3 1 0 2 18 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 16 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 27 28 1 0 28 29 1 0 28 36 2 0 29 30 2 0 29 34 1 0 30 31 1 0 30 35 1 0 31 32 2 0 32 33 1 0 33 34 2 0 M END > (5659) ST015306 > (5659) C29H27ClN4O2 > (5659) 499.011840820313 > (5659) > (5659) 71 > (5659) C > (5659) 9 > (5659) MyriaScreenII > (5659) http://myriascreen.com/ > (5659) c1(c(C(N2CCC(Cc3ccccc3)CC2)=O)cnn1c1ccccc1)NC(c1c(Cl)cccc1)=O > (5659) (2-chlorophenyl)-N-(1-phenyl-4-{[4-benzylpiperidyl]carbonyl}pyrazol-5-yl)carbo xamide > (5659) 6 > (5659) 3 > (5659) 3 > (5659) -6.41196298599243 > (5659) 6.87840366363525 > (5659) 2 > (5659) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.2300 1.3500 0.0000 C 0 0 0 0 0 0 -3.1000 1.8600 0.0000 C 0 0 0 0 0 0 -4.0500 1.5700 0.0000 C 0 0 0 0 0 0 -4.6200 2.3800 0.0000 C 0 0 0 0 0 0 -4.0300 3.1800 0.0000 C 0 0 0 0 0 0 -3.0800 2.8700 0.0000 O 0 0 0 0 0 0 -1.3400 1.8600 0.0000 N 0 0 0 0 0 0 -0.4700 1.3500 0.0000 C 0 0 0 0 0 0 -0.4700 0.3400 0.0000 C 0 0 0 0 0 0 0.4000 -0.1500 0.0000 C 0 0 0 0 0 0 0.4000 -1.1600 0.0000 C 0 0 0 0 0 0 -0.4700 -1.6600 0.0000 C 0 0 0 0 0 0 -1.3400 -1.1600 0.0000 C 0 0 0 0 0 0 -1.3400 -0.1500 0.0000 C 0 0 0 0 0 0 -0.4700 -2.6700 0.0000 N 0 0 0 0 0 0 0.4000 -3.1800 0.0000 O 0 0 0 0 0 0 -1.3500 -3.1800 0.0000 O 0 0 0 0 0 0 1.2800 0.3400 0.0000 N 0 0 0 0 0 0 2.1500 -0.1700 0.0000 C 0 0 0 0 0 0 3.0600 0.2800 0.0000 C 0 0 0 0 0 0 3.9900 -0.0500 0.0000 C 0 0 0 0 0 0 4.6200 0.7200 0.0000 C 0 0 0 0 0 0 4.0800 1.5700 0.0000 C 0 0 0 0 0 0 3.1000 1.3000 0.0000 S 0 0 0 0 0 0 2.1300 -0.9700 0.0000 O 0 0 0 0 0 0 0.4200 1.8600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 8 26 2 0 9 10 1 0 9 14 2 0 10 11 2 0 10 18 1 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 2 0 15 17 1 0 18 19 1 0 19 20 1 0 19 25 2 0 20 21 2 0 20 24 1 0 21 22 1 0 22 23 2 0 23 24 1 0 M CHG 2 15 1 17 -1 M END > (5660) ST015325 > (5660) C17H13N3O5S > (5660) 371.373443603516 > (5660) > (5660) 71 > (5660) D > (5660) 9 > (5660) MyriaScreenII > (5660) http://myriascreen.com/ > (5660) C(c1occc1)NC(c1ccc([N+]([O-])=O)cc1NC(c1sccc1)=O)=O > (5660) N-{2-[N-(2-furylmethyl)carbamoyl]-5-nitrophenyl}-2-thienylcarboxamide > (5660) 8 > (5660) 4 > (5660) 4 > (5660) -4.29928874969482 > (5660) 3.04118609428406 > (5660) 5 > (5660) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.8100 0.2800 0.0000 C 0 0 0 0 0 0 -0.8100 1.2900 0.0000 C 0 0 0 0 0 0 0.0800 1.8000 0.0000 O 0 0 0 0 0 0 -1.6800 1.7800 0.0000 N 0 0 0 0 0 0 -1.6800 2.7800 0.0000 C 0 0 0 0 0 0 -2.5600 3.2500 0.0000 C 0 0 0 0 0 0 -3.4200 2.7400 0.0000 C 0 0 0 0 0 0 -4.3000 3.2000 0.0000 C 0 0 0 0 0 0 -3.4100 1.7400 0.0000 C 0 0 0 0 0 0 -2.5300 1.2700 0.0000 C 0 0 0 0 0 0 0.0700 -0.2100 0.0000 C 0 0 0 0 0 0 0.0700 -1.2300 0.0000 C 0 0 0 0 0 0 -0.8100 -1.7300 0.0000 C 0 0 0 0 0 0 -1.6800 -1.2300 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2100 0.0000 C 0 0 0 0 0 0 -0.8100 -2.7400 0.0000 N 0 0 0 0 0 0 0.0700 -3.2500 0.0000 O 0 0 0 0 0 0 -1.6900 -3.2500 0.0000 O 0 0 0 0 0 0 0.9500 0.2800 0.0000 N 0 0 0 0 0 0 1.8200 -0.2400 0.0000 C 0 0 0 0 0 0 2.7300 0.2200 0.0000 C 0 0 0 0 0 0 3.6700 -0.1200 0.0000 C 0 0 0 0 0 0 4.3000 0.6600 0.0000 C 0 0 0 0 0 0 3.7500 1.5100 0.0000 C 0 0 0 0 0 0 2.7700 1.2400 0.0000 S 0 0 0 0 0 0 1.8000 -1.0400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 15 2 0 2 3 2 0 2 4 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 11 12 2 0 11 19 1 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 2 0 16 18 1 0 19 20 1 0 20 21 1 0 20 26 2 0 21 22 2 0 21 25 1 0 22 23 1 0 23 24 2 0 24 25 1 0 M CHG 2 16 1 18 -1 M END > (5661) ST015326 > (5661) C18H19N3O4S > (5661) 373.432678222656 > (5661) > (5661) 71 > (5661) E > (5661) 9 > (5661) MyriaScreenII > (5661) http://myriascreen.com/ > (5661) c1(C(N2CCC(CC2)C)=O)c(NC(c2sccc2)=O)cc([N+]([O-])=O)cc1 > (5661) N-{2-[(4-methylpiperidyl)carbonyl]-5-nitrophenyl}-2-thienylcarboxamide > (5661) 7 > (5661) 4 > (5661) 2 > (5661) -4.68722534179688 > (5661) 3.77761268615723 > (5661) 4 > (5661) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -0.0100 1.0800 0.0000 C 0 0 0 0 0 0 0.1100 0.0200 0.0000 C 0 0 0 0 0 0 1.0000 -0.5100 0.0000 N 0 0 0 0 0 0 0.9500 -1.5200 0.0000 C 0 0 0 0 0 0 1.8500 -2.0100 0.0000 C 0 0 0 0 0 0 1.8500 -3.0200 0.0000 C 0 0 0 0 0 0 1.0000 -3.5100 0.0000 C 0 0 0 0 0 0 1.0000 -4.5200 0.0000 C 0 0 0 0 0 0 1.8500 -5.0100 0.0000 C 0 0 0 0 0 0 2.7000 -4.5200 0.0000 C 0 0 0 0 0 0 2.7000 -3.5100 0.0000 C 0 0 0 0 0 0 0.1100 -2.0100 0.0000 O 0 0 0 0 0 0 -0.8200 -0.3400 0.0000 S 0 0 0 0 0 0 -1.4800 0.3900 0.0000 C 0 0 0 0 0 0 -0.9800 1.2800 0.0000 C 0 0 0 0 0 0 -1.4800 2.1200 0.0000 C 0 0 0 0 0 0 -2.5000 2.0900 0.0000 C 0 0 0 0 0 0 -2.9800 1.2800 0.0000 C 0 0 0 0 0 0 -2.5000 0.3900 0.0000 C 0 0 0 0 0 0 0.7100 1.7600 0.0000 C 0 0 0 0 0 0 1.6500 1.4400 0.0000 O 0 0 0 0 0 0 0.5100 2.7300 0.0000 N 0 0 0 0 0 0 1.2500 3.3800 0.0000 C 0 0 0 0 0 0 1.0400 4.3700 0.0000 C 0 0 0 0 0 0 1.8100 5.0100 0.0000 C 0 0 0 0 0 0 2.7400 4.6800 0.0000 C 0 0 0 0 0 0 2.9800 3.7100 0.0000 C 0 0 0 0 0 0 2.2200 3.0600 0.0000 C 0 0 0 0 0 0 0.0900 4.6600 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 20 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 23 28 2 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 M END > (5662) ST015482 > (5662) C23H21ClN2O2S > (5662) 424.950714111328 > (5662) > (5662) 71 > (5662) F > (5662) 9 > (5662) MyriaScreenII > (5662) http://myriascreen.com/ > (5662) c1(c(sc2c1CCCC2)NC(=O)Cc1ccccc1)C(Nc1c(Cl)cccc1)=O > (5662) N-{3-[N-(2-chlorophenyl)carbamoyl](4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)}-2 -phenylacetamide > (5662) 4 > (5662) 3 > (5662) 2 > (5662) -5.61702013015747 > (5662) 6.12305736541748 > (5662) 2 > (5662) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.6600 0.4200 0.0000 C 0 0 0 0 0 0 -1.6600 -0.6000 0.0000 C 0 0 0 0 0 0 -0.7800 -1.1100 0.0000 C 0 0 0 0 0 0 -0.7800 -2.1300 0.0000 C 0 0 0 0 0 0 -1.6600 -2.6300 0.0000 C 0 0 0 0 0 0 -2.5400 -2.1300 0.0000 C 0 0 0 0 0 0 -2.5400 -1.1100 0.0000 C 0 0 0 0 0 0 0.1200 -0.6000 0.0000 N 0 0 0 0 0 0 0.9700 -1.1100 0.0000 C 0 0 0 0 0 0 1.8700 -0.6600 0.0000 C 0 0 0 0 0 0 1.9100 0.3500 0.0000 O 0 0 0 0 0 0 2.8000 0.8100 0.0000 C 0 0 0 0 0 0 2.8700 1.8000 0.0000 C 0 0 0 0 0 0 3.7500 2.2500 0.0000 C 0 0 0 0 0 0 4.6100 1.7300 0.0000 C 0 0 0 0 0 0 4.5600 0.7100 0.0000 C 0 0 0 0 0 0 3.6800 0.2600 0.0000 C 0 0 0 0 0 0 0.9700 -1.9300 0.0000 O 0 0 0 0 0 0 -0.7800 0.9200 0.0000 O 0 0 0 0 0 0 -2.5200 0.9200 0.0000 N 0 0 0 0 0 0 -3.4000 0.4100 0.0000 C 0 0 0 0 0 0 -4.3000 0.7500 0.0000 C 0 0 0 0 0 0 -4.6100 1.7400 0.0000 C 0 0 0 0 0 0 -4.0800 2.5300 0.0000 C 0 0 0 0 0 0 -3.0700 2.6300 0.0000 C 0 0 0 0 0 0 -2.4000 1.9300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 19 2 0 1 20 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 9 18 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 20 21 1 0 20 26 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > (5663) ST015575 > (5663) C21H24N2O3 > (5663) 352.433227539063 > (5663) > (5663) 71 > (5663) G > (5663) 9 > (5663) MyriaScreenII > (5663) http://myriascreen.com/ > (5663) C(c1c(NC(=O)COc2ccccc2)cccc1)(N1CCCCCC1)=O > (5663) N-[2-(azaperhydroepinylcarbonyl)phenyl]-2-phenoxyacetamide > (5663) 5 > (5663) 4 > (5663) 3 > (5663) -4.89411973953247 > (5663) 4.26641893386841 > (5663) 3 > (5663) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -3.4300 -0.6900 0.0000 C 0 0 0 0 0 0 -3.4300 0.3500 0.0000 C 0 0 0 0 0 0 -2.5800 0.8600 0.0000 C 0 0 0 0 0 0 -1.7400 0.3500 0.0000 C 0 0 0 0 0 0 -0.8500 0.8600 0.0000 C 0 0 0 0 0 0 -0.8200 1.8600 0.0000 O 0 0 0 0 0 0 -0.0100 0.3500 0.0000 N 0 0 0 0 0 0 -0.0100 -0.6900 0.0000 C 0 0 0 0 0 0 0.8800 -1.1900 0.0000 C 0 0 0 0 0 0 0.9800 -2.1900 0.0000 C 0 0 0 0 0 0 1.9600 -2.3700 0.0000 C 0 0 0 0 0 0 2.4500 -1.5200 0.0000 C 0 0 0 0 0 0 1.7900 -0.7900 0.0000 O 0 0 0 0 0 0 -0.8500 -1.1900 0.0000 N 0 0 0 0 0 0 -1.7400 -0.6600 0.0000 C 0 0 0 0 0 0 -2.5800 -1.1900 0.0000 C 0 0 0 0 0 0 0.8800 0.8600 0.0000 C 0 0 0 0 0 0 1.7200 0.3500 0.0000 C 0 0 0 0 0 0 2.5800 0.8600 0.0000 C 0 0 0 0 0 0 2.5800 1.8600 0.0000 C 0 0 0 0 0 0 3.4300 2.3600 0.0000 C 0 0 0 0 0 0 1.7200 2.3600 0.0000 C 0 0 0 0 0 0 0.8800 1.8600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 2 0 5 7 1 0 7 8 1 0 7 17 1 0 8 9 1 0 8 14 2 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 15 16 1 0 17 18 2 0 17 23 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 M END > (5664) ST015613 > (5664) C19H14N2O2 > (5664) 302.332427978516 > (5664) > (5664) 71 > (5664) H > (5664) 9 > (5664) MyriaScreenII > (5664) http://myriascreen.com/ > (5664) c1ccc2c(n(c(nc2c1)c1occc1)c1ccc(cc1)C)=O > (5664) 2-(2-furyl)-3-(4-methylphenyl)-3-hydroquinazolin-4-one > (5664) 4 > (5664) 4 > (5664) 1 > (5664) -4.78976106643677 > (5664) 4.46130466461182 > (5664) 2 > (5664) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 0.1700 0.9400 0.0000 C 0 0 0 0 0 0 0.2700 -0.0700 0.0000 C 0 0 0 0 0 0 1.1200 -0.5800 0.0000 N 0 0 0 0 0 0 1.1200 -1.5600 0.0000 C 0 0 0 0 0 0 1.9600 -2.0800 0.0000 C 0 0 0 0 0 0 1.9600 -3.0700 0.0000 C 0 0 0 0 0 0 2.8300 -3.5800 0.0000 C 0 0 0 0 0 0 2.8300 -4.5600 0.0000 C 0 0 0 0 0 0 1.9600 -5.0800 0.0000 C 0 0 0 0 0 0 1.0800 -4.5600 0.0000 C 0 0 0 0 0 0 1.0800 -3.5800 0.0000 C 0 0 0 0 0 0 0.2400 -2.0800 0.0000 O 0 0 0 0 0 0 -0.6500 -0.4600 0.0000 S 0 0 0 0 0 0 -1.3000 0.2700 0.0000 C 0 0 0 0 0 0 -0.8300 1.1500 0.0000 C 0 0 0 0 0 0 -1.3000 2.0400 0.0000 C 0 0 0 0 0 0 -2.3000 2.0400 0.0000 C 0 0 0 0 0 0 -2.8000 1.1500 0.0000 C 0 0 0 0 0 0 -2.3300 0.2700 0.0000 C 0 0 0 0 0 0 -3.8300 1.1200 0.0000 C 0 0 0 0 0 0 0.9300 1.5500 0.0000 C 0 0 0 0 0 0 1.8900 1.1900 0.0000 O 0 0 0 0 0 0 0.7900 2.5400 0.0000 N 0 0 0 0 0 0 1.5500 3.1700 0.0000 C 0 0 0 0 0 0 1.4100 4.1700 0.0000 C 0 0 0 0 0 0 2.2200 4.7400 0.0000 C 0 0 0 0 0 0 3.1000 4.4200 0.0000 C 0 0 0 0 0 0 3.2500 3.4200 0.0000 C 0 0 0 0 0 0 2.4700 2.8000 0.0000 C 0 0 0 0 0 0 3.8300 5.0800 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 21 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 24 29 2 0 25 26 2 0 26 27 1 0 27 28 2 0 27 30 1 0 28 29 1 0 M END > (5665) ST015651 > (5665) C24H23ClN2O2S > (5665) 438.977600097656 > (5665) > (5665) 71 > (5665) A > (5665) 10 > (5665) MyriaScreenII > (5665) http://myriascreen.com/ > (5665) c1(c(sc2c1CCC(C)C2)NC(=O)Cc1ccccc1)C(Nc1ccc(cc1)Cl)=O > (5665) N-{3-[N-(4-chlorophenyl)carbamoyl]-6-methyl(4,5,6,7-tetrahydrobenzo[b]thiophen -2-yl)}-2-phenylacetamide > (5665) 4 > (5665) 3 > (5665) 2 > (5665) -5.87170553207397 > (5665) 6.68973112106323 > (5665) 2 > (5665) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 0.4600 1.1100 0.0000 C 0 0 0 0 0 0 0.5600 0.1100 0.0000 C 0 0 0 0 0 0 1.4100 -0.4000 0.0000 N 0 0 0 0 0 0 1.4100 -1.3900 0.0000 C 0 0 0 0 0 0 2.2600 -1.9100 0.0000 C 0 0 0 0 0 0 2.2600 -2.8900 0.0000 C 0 0 0 0 0 0 3.1300 -3.4100 0.0000 C 0 0 0 0 0 0 3.1300 -4.3900 0.0000 C 0 0 0 0 0 0 2.2600 -4.9100 0.0000 C 0 0 0 0 0 0 1.3800 -4.3900 0.0000 C 0 0 0 0 0 0 1.3800 -3.4100 0.0000 C 0 0 0 0 0 0 0.5300 -1.9100 0.0000 O 0 0 0 0 0 0 -0.3500 -0.2900 0.0000 S 0 0 0 0 0 0 -1.0000 0.4400 0.0000 C 0 0 0 0 0 0 -0.5400 1.3200 0.0000 C 0 0 0 0 0 0 -1.0000 2.2100 0.0000 C 0 0 0 0 0 0 -2.0000 2.2100 0.0000 C 0 0 0 0 0 0 -2.5100 1.3200 0.0000 C 0 0 0 0 0 0 -2.0400 0.4400 0.0000 C 0 0 0 0 0 0 -3.5400 1.2900 0.0000 C 0 0 0 0 0 0 1.2300 1.7300 0.0000 C 0 0 0 0 0 0 2.1800 1.3600 0.0000 O 0 0 0 0 0 0 1.0800 2.7100 0.0000 N 0 0 0 0 0 0 1.8400 3.3400 0.0000 C 0 0 0 0 0 0 1.7100 4.3400 0.0000 C 0 0 0 0 0 0 0.7900 4.7200 0.0000 C 0 0 0 0 0 0 2.5100 4.9100 0.0000 C 0 0 0 0 0 0 3.3900 4.5900 0.0000 C 0 0 0 0 0 0 3.5400 3.5900 0.0000 C 0 0 0 0 0 0 2.7600 2.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 21 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 24 30 2 0 25 26 1 0 25 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 M END > (5666) ST015653 > (5666) C25H26N2O2S > (5666) 418.559722900391 > (5666) > (5666) 71 > (5666) B > (5666) 10 > (5666) MyriaScreenII > (5666) http://myriascreen.com/ > (5666) c1(c(sc2c1CCC(C)C2)NC(=O)Cc1ccccc1)C(Nc1c(C)cccc1)=O > (5666) N-{6-methyl-3-[N-(2-methylphenyl)carbamoyl](4,5,6,7-tetrahydrobenzo[b]thiophen -2-yl)}-2-phenylacetamide > (5666) 4 > (5666) 3 > (5666) 2 > (5666) -5.85877656936646 > (5666) 6.64453935623169 > (5666) 2 > (5666) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5100 0.0000 C 0 0 0 0 0 0 -0.4200 -1.0200 0.0000 C 0 0 0 0 0 0 -0.4200 -2.0400 0.0000 C 0 0 0 0 0 0 -1.3000 -2.5300 0.0000 C 0 0 0 0 0 0 -2.1700 -2.0400 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0200 0.0000 C 0 0 0 0 0 0 0.4800 -0.5100 0.0000 N 0 0 0 0 0 0 1.3200 -1.0200 0.0000 C 0 0 0 0 0 0 2.2600 -0.6900 0.0000 C 0 0 0 0 0 0 2.5100 0.2700 0.0000 C 0 0 0 0 0 0 3.5400 0.3300 0.0000 C 0 0 0 0 0 0 3.9000 -0.6100 0.0000 C 0 0 0 0 0 0 3.1200 -1.2400 0.0000 O 0 0 0 0 0 0 1.3200 -1.8500 0.0000 O 0 0 0 0 0 0 -0.4200 0.9900 0.0000 O 0 0 0 0 0 0 -2.1600 1.0100 0.0000 N 0 0 0 0 0 0 -2.1300 2.0100 0.0000 C 0 0 0 0 0 0 -2.9900 2.5300 0.0000 C 0 0 0 0 0 0 -3.8700 2.0400 0.0000 O 0 0 0 0 0 0 -3.9000 1.0200 0.0000 C 0 0 0 0 0 0 -3.0400 0.5300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 17 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 9 15 2 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 13 14 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (5667) ST015710 > (5667) C16H16N2O4 > (5667) 300.314117431641 > (5667) > (5667) 71 > (5667) C > (5667) 10 > (5667) MyriaScreenII > (5667) http://myriascreen.com/ > (5667) C(c1c(NC(c2occc2)=O)cccc1)(N1CCOCC1)=O > (5667) 2-furyl-N-[2-(morpholin-4-ylcarbonyl)phenyl]carboxamide > (5667) 6 > (5667) 4 > (5667) 2 > (5667) -3.55061388015747 > (5667) 0.985983431339264 > (5667) 4 > (5667) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.8800 1.2700 0.0000 C 0 0 0 0 0 0 -0.8800 0.2700 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2700 0.0000 C 0 0 0 0 0 0 -0.8800 -1.7700 0.0000 C 0 0 0 0 0 0 -1.7500 -1.2700 0.0000 C 0 0 0 0 0 0 -1.7500 -0.2500 0.0000 C 0 0 0 0 0 0 0.9100 0.2700 0.0000 N 0 0 0 0 0 0 1.7500 -0.2500 0.0000 C 0 0 0 0 0 0 2.6900 0.0800 0.0000 C 0 0 0 0 0 0 2.9400 1.0400 0.0000 C 0 0 0 0 0 0 3.9800 1.0900 0.0000 C 0 0 0 0 0 0 4.3400 0.1600 0.0000 C 0 0 0 0 0 0 3.5500 -0.4800 0.0000 S 0 0 0 0 0 0 1.7500 -1.0800 0.0000 O 0 0 0 0 0 0 0.0000 1.7600 0.0000 O 0 0 0 0 0 0 -1.7400 1.7700 0.0000 N 0 0 0 0 0 0 -1.7300 2.7700 0.0000 C 0 0 0 0 0 0 -2.5800 3.3200 0.0000 C 0 0 0 0 0 0 -2.5700 4.2900 0.0000 C 0 0 0 0 0 0 -1.7000 4.7800 0.0000 C 0 0 0 0 0 0 -0.8400 4.2600 0.0000 C 0 0 0 0 0 0 -0.8600 3.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 17 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 9 15 2 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 13 14 1 0 17 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (5668) ST015713 > (5668) C18H20N2O2S > (5668) 328.435089111328 > (5668) > (5668) 71 > (5668) D > (5668) 10 > (5668) MyriaScreenII > (5668) http://myriascreen.com/ > (5668) C(c1c(NC(c2sccc2)=O)cccc1)(NC1CCCCC1)=O > (5668) N-cyclohexyl[2-(2-thienylcarbonylamino)phenyl]carboxamide > (5668) 4 > (5668) 4 > (5668) 3 > (5668) -4.71265268325806 > (5668) 4.55189561843872 > (5668) 2 > (5668) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.8900 1.2800 0.0000 C 0 0 0 0 0 0 -0.8900 0.2700 0.0000 C 0 0 0 0 0 0 -0.0200 -0.2500 0.0000 C 0 0 0 0 0 0 -0.0200 -1.2700 0.0000 C 0 0 0 0 0 0 -0.8900 -1.7600 0.0000 C 0 0 0 0 0 0 -1.7600 -1.2700 0.0000 C 0 0 0 0 0 0 -1.7600 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2700 0.0000 N 0 0 0 0 0 0 1.7100 -0.2500 0.0000 C 0 0 0 0 0 0 2.6200 0.2000 0.0000 C 0 0 0 0 0 0 3.4900 -0.3300 0.0000 C 0 0 0 0 0 0 4.3500 0.1600 0.0000 C 0 0 0 0 0 0 4.3900 1.1400 0.0000 C 0 0 0 0 0 0 3.5500 1.6900 0.0000 C 0 0 0 0 0 0 2.6400 1.2100 0.0000 C 0 0 0 0 0 0 3.4900 -1.3300 0.0000 F 0 0 0 0 0 0 1.7100 -1.0700 0.0000 O 0 0 0 0 0 0 -0.0200 1.7600 0.0000 O 0 0 0 0 0 0 -1.7600 1.7600 0.0000 N 0 0 0 0 0 0 -2.6400 1.2800 0.0000 C 0 0 0 0 0 0 -3.5100 1.7600 0.0000 C 0 0 0 0 0 0 -4.3900 1.2800 0.0000 C 0 0 0 0 0 0 -4.3900 0.2700 0.0000 C 0 0 0 0 0 0 -3.5100 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6400 0.2700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 19 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 9 17 2 0 10 11 1 0 10 15 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (5669) ST015763 > (5669) C19H14FN3O2 > (5669) 335.337585449219 > (5669) > (5669) 71 > (5669) E > (5669) 10 > (5669) MyriaScreenII > (5669) http://myriascreen.com/ > (5669) C(c1c(NC(c2c(F)cccc2)=O)cccc1)(Nc1ncccc1)=O > (5669) {2-[(2-fluorophenyl)carbonylamino]phenyl}-N-(2-pyridyl)carboxamide > (5669) 5 > (5669) 4 > (5669) 2 > (5669) -4.25006341934204 > (5669) 2.94577765464783 > (5669) 2 > (5669) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 0.5500 0.2700 0.0000 C 0 0 0 0 0 0 -0.4000 -0.0800 0.0000 C 0 0 0 0 0 0 -0.7100 -1.0500 0.0000 N 0 0 0 0 0 0 -1.6800 -1.2200 0.0000 C 0 0 0 0 0 0 -2.0000 -2.1500 0.0000 C 0 0 0 0 0 0 -2.9800 -2.3500 0.0000 C 0 0 0 0 0 0 -3.6800 -1.6000 0.0000 C 0 0 0 0 0 0 -4.6500 -1.8000 0.0000 C 0 0 0 0 0 0 -5.0200 -2.7500 0.0000 C 0 0 0 0 0 0 -4.3100 -3.5000 0.0000 C 0 0 0 0 0 0 -3.3400 -3.2700 0.0000 C 0 0 0 0 0 0 -2.3400 -0.5100 0.0000 O 0 0 0 0 0 0 -0.9900 0.7300 0.0000 S 0 0 0 0 0 0 -0.4200 1.5200 0.0000 C 0 0 0 0 0 0 0.5100 1.2500 0.0000 C 0 0 0 0 0 0 1.3300 1.8300 0.0000 C 0 0 0 0 0 0 1.3600 2.8400 0.0000 C 0 0 0 0 0 0 0.6200 3.5000 0.0000 C 0 0 0 0 0 0 -0.3100 3.3300 0.0000 C 0 0 0 0 0 0 -0.8000 2.4300 0.0000 C 0 0 0 0 0 0 1.4600 -0.2400 0.0000 C 0 0 0 0 0 0 2.3100 0.2700 0.0000 O 0 0 0 0 0 0 1.4800 -1.2600 0.0000 N 0 0 0 0 0 0 2.4000 -1.7600 0.0000 C 0 0 0 0 0 0 3.2900 -1.2200 0.0000 C 0 0 0 0 0 0 4.1800 -1.7200 0.0000 C 0 0 0 0 0 0 4.1900 -2.7500 0.0000 C 0 0 0 0 0 0 3.3600 -3.2400 0.0000 C 0 0 0 0 0 0 2.4600 -2.7800 0.0000 C 0 0 0 0 0 0 5.0000 -1.2200 0.0000 C 0 0 0 0 0 0 5.0200 -0.2500 0.0000 C 0 0 0 0 0 0 4.1800 0.2400 0.0000 C 0 0 0 0 0 0 3.2900 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 21 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 24 29 2 0 25 26 2 0 25 33 1 0 26 27 1 0 26 30 1 0 27 28 2 0 28 29 1 0 30 31 2 0 31 32 1 0 32 33 2 0 M END > (5670) ST015871 > (5670) C28H26N2O2S > (5670) 454.592712402344 > (5670) > (5670) 71 > (5670) F > (5670) 10 > (5670) MyriaScreenII > (5670) http://myriascreen.com/ > (5670) c1(c(sc2c1CCCCC2)NC(=O)Cc1ccccc1)C(Nc1c2c(cccc2)ccc1)=O > (5670) N-[3-(N-naphthylcarbamoyl)(4,5,6,7,8-pentahydrocyclohepta[2,1-d]thiophen-2-yl) ]-2-phenylacetamide > (5670) 4 > (5670) 3 > (5670) 2 > (5670) -6.35913181304932 > (5670) 7.52773714065552 > (5670) 2 > (5670) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 0.5200 0.2800 0.0000 C 0 0 0 0 0 0 -0.4300 -0.0800 0.0000 C 0 0 0 0 0 0 -0.7200 -1.0300 0.0000 N 0 0 0 0 0 0 -1.7000 -1.2300 0.0000 C 0 0 0 0 0 0 -2.0100 -2.1500 0.0000 C 0 0 0 0 0 0 -2.9800 -2.3400 0.0000 C 0 0 0 0 0 0 -3.3200 -3.2700 0.0000 C 0 0 0 0 0 0 -4.2900 -3.5200 0.0000 C 0 0 0 0 0 0 -4.9800 -2.7400 0.0000 C 0 0 0 0 0 0 -4.6400 -1.8000 0.0000 C 0 0 0 0 0 0 -3.6700 -1.6100 0.0000 C 0 0 0 0 0 0 -2.3500 -0.5100 0.0000 O 0 0 0 0 0 0 -1.0100 0.7300 0.0000 S 0 0 0 0 0 0 -0.4400 1.5200 0.0000 C 0 0 0 0 0 0 0.4800 1.2600 0.0000 C 0 0 0 0 0 0 1.2900 1.8400 0.0000 C 0 0 0 0 0 0 1.3200 2.8500 0.0000 C 0 0 0 0 0 0 0.5700 3.5200 0.0000 C 0 0 0 0 0 0 -0.3800 3.3500 0.0000 C 0 0 0 0 0 0 -0.8400 2.4200 0.0000 C 0 0 0 0 0 0 1.4200 -0.2200 0.0000 C 0 0 0 0 0 0 2.2800 0.3200 0.0000 O 0 0 0 0 0 0 1.4600 -1.2300 0.0000 N 0 0 0 0 0 0 2.3900 -1.7200 0.0000 C 0 0 0 0 0 0 3.2600 -1.1800 0.0000 C 0 0 0 0 0 0 4.1400 -1.6800 0.0000 C 0 0 0 0 0 0 4.1500 -2.6900 0.0000 C 0 0 0 0 0 0 3.3500 -3.2000 0.0000 C 0 0 0 0 0 0 2.4300 -2.7400 0.0000 C 0 0 0 0 0 0 4.9800 -1.1800 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 21 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 24 29 2 0 25 26 2 0 26 27 1 0 26 30 1 0 27 28 2 0 28 29 1 0 M END > (5671) ST015874 > (5671) C24H23ClN2O2S > (5671) 438.977600097656 > (5671) > (5671) 71 > (5671) G > (5671) 10 > (5671) MyriaScreenII > (5671) http://myriascreen.com/ > (5671) c1(c(sc2c1CCCCC2)NC(=O)Cc1ccccc1)C(Nc1cc(Cl)ccc1)=O > (5671) N-{3-[N-(3-chlorophenyl)carbamoyl](4,5,6,7,8-pentahydrocyclohepta[2,1-d]thioph en-2-yl)}-2-phenylacetamide > (5671) 4 > (5671) 3 > (5671) 2 > (5671) -5.8964204788208 > (5671) 6.77059555053711 > (5671) 2 > (5671) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.2300 1.5700 0.0000 C 0 0 0 0 0 0 0.0300 0.5500 0.0000 C 0 0 0 0 0 0 0.6800 -0.2100 0.0000 N 0 0 0 0 0 0 0.3400 -1.1500 0.0000 C 0 0 0 0 0 0 0.9700 -1.9100 0.0000 C 0 0 0 0 0 0 0.6600 -2.8700 0.0000 C 0 0 0 0 0 0 1.2700 -3.6200 0.0000 C 0 0 0 0 0 0 2.2900 -3.4200 0.0000 C 0 0 0 0 0 0 2.5800 -2.4700 0.0000 C 0 0 0 0 0 0 1.9400 -1.7400 0.0000 C 0 0 0 0 0 0 -0.3000 -3.0800 0.0000 Cl 0 0 0 0 0 0 -0.6400 -1.3200 0.0000 O 0 0 0 0 0 0 -0.9900 0.4900 0.0000 S 0 0 0 0 0 0 -1.3700 1.4000 0.0000 C 0 0 0 0 0 0 -0.6400 2.0500 0.0000 C 0 0 0 0 0 0 -0.7100 3.0700 0.0000 C 0 0 0 0 0 0 -1.5400 3.6200 0.0000 C 0 0 0 0 0 0 -2.5100 3.3400 0.0000 C 0 0 0 0 0 0 -2.8600 2.4400 0.0000 C 0 0 0 0 0 0 -2.3400 1.5400 0.0000 C 0 0 0 0 0 0 1.1400 2.0900 0.0000 C 0 0 0 0 0 0 1.1400 3.1000 0.0000 O 0 0 0 0 0 0 2.0100 1.6200 0.0000 N 0 0 0 0 0 0 2.8600 2.1600 0.0000 C 0 0 0 0 0 0 2.0100 0.6300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 21 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 2 0 5 10 1 0 6 7 1 0 6 11 1 0 7 8 2 0 8 9 1 0 9 10 2 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 2 0 21 23 1 0 23 24 1 0 23 25 1 0 M END > (5672) ST015878 > (5672) C19H21ClN2O2S > (5672) 376.906707763672 > (5672) > (5672) 71 > (5672) H > (5672) 10 > (5672) MyriaScreenII > (5672) http://myriascreen.com/ > (5672) c1(c(sc2c1CCCCC2)NC(c1c(Cl)cccc1)=O)C(N(C)C)=O > (5672) {2-[(2-chlorophenyl)carbonylamino](4,5,6,7,8-pentahydrocyclohepta[1,2-b]thioph en-3-yl)}-N,N-dimethylcarboxamide > (5672) 4 > (5672) 4 > (5672) 2 > (5672) -5.13209104537964 > (5672) 4.93974733352661 > (5672) 2 > (5672) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -0.4800 0.2200 0.0000 C 0 0 0 0 0 0 -0.1600 -0.7700 0.0000 C 0 0 0 0 0 0 0.7800 -1.0900 0.0000 N 0 0 0 0 0 0 0.9200 -2.0700 0.0000 C 0 0 0 0 0 0 1.8200 -2.4300 0.0000 C 0 0 0 0 0 0 2.0400 -3.4100 0.0000 C 0 0 0 0 0 0 2.9300 -3.7600 0.0000 C 0 0 0 0 0 0 3.7300 -3.1000 0.0000 C 0 0 0 0 0 0 3.5100 -2.1300 0.0000 C 0 0 0 0 0 0 2.6100 -1.8200 0.0000 C 0 0 0 0 0 0 0.1900 -2.6900 0.0000 O 0 0 0 0 0 0 -1.0000 -1.3000 0.0000 S 0 0 0 0 0 0 -1.7900 -0.7100 0.0000 C 0 0 0 0 0 0 -1.4600 0.2200 0.0000 C 0 0 0 0 0 0 -2.0000 1.0600 0.0000 C 0 0 0 0 0 0 -3.0100 1.1400 0.0000 C 0 0 0 0 0 0 -3.7300 0.4200 0.0000 C 0 0 0 0 0 0 -3.5900 -0.5400 0.0000 C 0 0 0 0 0 0 -2.6900 -1.0600 0.0000 C 0 0 0 0 0 0 0.0600 1.1100 0.0000 C 0 0 0 0 0 0 -0.4200 1.9900 0.0000 O 0 0 0 0 0 0 1.0700 1.1000 0.0000 N 0 0 0 0 0 0 1.6100 1.9900 0.0000 C 0 0 0 0 0 0 2.6400 2.0100 0.0000 C 0 0 0 0 0 0 3.1600 1.1600 0.0000 C 0 0 0 0 0 0 3.1400 2.9000 0.0000 C 0 0 0 0 0 0 2.6500 3.7300 0.0000 C 0 0 0 0 0 0 1.6600 3.7600 0.0000 C 0 0 0 0 0 0 1.1100 2.9000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 14 1 0 1 20 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 1 0 4 11 2 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 2 0 13 19 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 23 29 1 0 24 25 1 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (5673) ST015918 > (5673) C24H24N2O2S > (5673) 404.532836914063 > (5673) > (5673) 71 > (5673) A > (5673) 11 > (5673) MyriaScreenII > (5673) http://myriascreen.com/ > (5673) c1(c(sc2c1CCCCC2)NC(=O)c1ccccc1)C(Nc1c(C)cccc1)=O > (5673) N-(2-methylphenyl)[2-(phenylcarbonylamino)(4,5,6,7,8-pentahydrocyclohepta[1,2- b]thiophen-3-yl)]carboxamide > (5673) 4 > (5673) 3 > (5673) 1 > (5673) -5.73515605926514 > (5673) 6.51714849472046 > (5673) 2 > (5673) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.1600 0.2900 0.0000 C 0 0 0 0 0 0 -0.4700 1.2500 0.0000 C 0 0 0 0 0 0 -1.4700 1.2500 0.0000 C 0 0 0 0 0 0 -1.7800 0.3200 0.0000 C 0 0 0 0 0 0 -2.7100 -0.0300 0.0000 C 0 0 0 0 0 0 -3.6000 0.5200 0.0000 C 0 0 0 0 0 0 -3.7500 1.4700 0.0000 C 0 0 0 0 0 0 -3.0300 2.2000 0.0000 C 0 0 0 0 0 0 -2.0300 2.1100 0.0000 C 0 0 0 0 0 0 -1.0000 -0.2600 0.0000 S 0 0 0 0 0 0 0.0700 2.1600 0.0000 C 0 0 0 0 0 0 1.0400 2.1700 0.0000 O 0 0 0 0 0 0 1.5400 1.3000 0.0000 C 0 0 0 0 0 0 2.5500 1.3000 0.0000 C 0 0 0 0 0 0 -0.4300 3.0400 0.0000 O 0 0 0 0 0 0 0.7800 -0.0600 0.0000 N 0 0 0 0 0 0 0.9400 -1.0400 0.0000 C 0 0 0 0 0 0 1.8600 -1.3900 0.0000 C 0 0 0 0 0 0 2.0400 -2.4000 0.0000 C 0 0 0 0 0 0 2.9700 -2.7500 0.0000 C 0 0 0 0 0 0 3.7500 -2.0800 0.0000 C 0 0 0 0 0 0 3.5400 -1.1000 0.0000 C 0 0 0 0 0 0 2.6200 -0.7800 0.0000 C 0 0 0 0 0 0 1.3200 -3.0400 0.0000 Cl 0 0 0 0 0 0 0.1800 -1.6700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 10 1 0 1 16 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 1 0 16 17 1 0 17 18 1 0 17 25 2 0 18 19 2 0 18 23 1 0 19 20 1 0 19 24 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (5674) ST015921 > (5674) C19H20ClNO3S > (5674) 377.891448974609 > (5674) > (5674) 71 > (5674) B > (5674) 11 > (5674) MyriaScreenII > (5674) http://myriascreen.com/ > (5674) c1(c(c2CCCCCc2s1)C(=O)OCC)NC(c1c(Cl)cccc1)=O > (5674) ethyl 2-[(2-chlorophenyl)carbonylamino]-4,5,6,7,8-pentahydrocyclohepta[2,1-b]t hiophene-3-carboxylate > (5674) 4 > (5674) 3 > (5674) 4 > (5674) -5.44207763671875 > (5674) 6.1729588508606 > (5674) 3 > (5674) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -0.1900 1.0600 0.0000 C 0 0 0 0 0 0 0.1200 0.0800 0.0000 C 0 0 0 0 0 0 1.0700 -0.2600 0.0000 N 0 0 0 0 0 0 1.2200 -1.2300 0.0000 C 0 0 0 0 0 0 2.1300 -1.5800 0.0000 C 0 0 0 0 0 0 2.2700 -2.5600 0.0000 C 0 0 0 0 0 0 3.1700 -2.9500 0.0000 C 0 0 0 0 0 0 3.3800 -3.9400 0.0000 C 0 0 0 0 0 0 2.5700 -4.5800 0.0000 C 0 0 0 0 0 0 1.6400 -4.2100 0.0000 C 0 0 0 0 0 0 1.4900 -3.2300 0.0000 C 0 0 0 0 0 0 0.4600 -1.8600 0.0000 O 0 0 0 0 0 0 -0.7000 -0.4600 0.0000 S 0 0 0 0 0 0 -1.4700 0.1400 0.0000 C 0 0 0 0 0 0 -1.1700 1.0600 0.0000 C 0 0 0 0 0 0 -1.7200 1.9000 0.0000 C 0 0 0 0 0 0 -2.7100 1.9700 0.0000 C 0 0 0 0 0 0 -3.4200 1.2500 0.0000 C 0 0 0 0 0 0 -3.2700 0.3100 0.0000 C 0 0 0 0 0 0 -2.3900 -0.2300 0.0000 C 0 0 0 0 0 0 0.3400 1.9400 0.0000 C 0 0 0 0 0 0 -0.1400 2.8200 0.0000 O 0 0 0 0 0 0 1.3900 1.9400 0.0000 N 0 0 0 0 0 0 1.9000 2.8300 0.0000 C 0 0 0 0 0 0 2.9100 2.8400 0.0000 C 0 0 0 0 0 0 3.4200 3.7000 0.0000 C 0 0 0 0 0 0 2.9500 4.5600 0.0000 C 0 0 0 0 0 0 1.9400 4.5800 0.0000 C 0 0 0 0 0 0 1.4100 3.7200 0.0000 C 0 0 0 0 0 0 3.4200 1.9800 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 21 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 24 29 1 0 25 26 1 0 25 30 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (5675) ST015954 > (5675) C24H23ClN2O2S > (5675) 438.977600097656 > (5675) > (5675) 71 > (5675) C > (5675) 11 > (5675) MyriaScreenII > (5675) http://myriascreen.com/ > (5675) c1(c(sc2c1CCCCC2)NC(=O)Cc1ccccc1)C(Nc1c(Cl)cccc1)=O > (5675) N-{3-[N-(2-chlorophenyl)carbamoyl](4,5,6,7,8-pentahydrocyclohepta[2,1-d]thioph en-2-yl)}-2-phenylacetamide > (5675) 4 > (5675) 3 > (5675) 2 > (5675) -5.84834861755371 > (5675) 6.62046146392822 > (5675) 2 > (5675) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 0.5100 -0.5300 0.0000 C 0 0 0 0 0 0 -0.3500 -0.9400 0.0000 C 0 0 0 0 0 0 -0.5200 -1.9600 0.0000 N 0 0 0 0 0 0 -1.4500 -2.2600 0.0000 C 0 0 0 0 0 0 -2.2400 -1.6000 0.0000 C 0 0 0 0 0 0 -3.1800 -1.9700 0.0000 C 0 0 0 0 0 0 -3.9500 -1.3200 0.0000 C 0 0 0 0 0 0 -4.8700 -1.6900 0.0000 C 0 0 0 0 0 0 -3.8000 -0.3300 0.0000 C 0 0 0 0 0 0 -2.8500 0.0300 0.0000 C 0 0 0 0 0 0 -2.0700 -0.6200 0.0000 C 0 0 0 0 0 0 -1.6200 -3.2500 0.0000 O 0 0 0 0 0 0 -1.0400 -0.2900 0.0000 S 0 0 0 0 0 0 -0.5700 0.6200 0.0000 C 0 0 0 0 0 0 0.3700 0.4400 0.0000 C 0 0 0 0 0 0 1.0400 1.2700 0.0000 C 0 0 0 0 0 0 0.6800 2.1800 0.0000 C 0 0 0 0 0 0 -0.3300 2.3100 0.0000 C 0 0 0 0 0 0 -0.6600 3.2500 0.0000 C 0 0 0 0 0 0 -0.9500 1.5600 0.0000 C 0 0 0 0 0 0 1.4100 -1.0300 0.0000 C 0 0 0 0 0 0 1.4100 -2.0400 0.0000 O 0 0 0 0 0 0 2.2700 -0.5100 0.0000 N 0 0 0 0 0 0 3.1200 -1.0300 0.0000 C 0 0 0 0 0 0 4.0000 -0.5100 0.0000 C 0 0 0 0 0 0 4.8700 -1.0500 0.0000 C 0 0 0 0 0 0 4.8400 -2.0400 0.0000 C 0 0 0 0 0 0 3.9600 -2.5200 0.0000 C 0 0 0 0 0 0 3.1200 -2.0000 0.0000 C 0 0 0 0 0 0 3.9600 0.4600 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 21 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 5 11 2 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 24 29 2 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 M END > (5676) ST015983 > (5676) C24H23ClN2O2S > (5676) 438.977600097656 > (5676) > (5676) 71 > (5676) D > (5676) 11 > (5676) MyriaScreenII > (5676) http://myriascreen.com/ > (5676) c1(c(sc2c1CCC(C)C2)NC(c1cc(C)ccc1)=O)C(Nc1c(Cl)cccc1)=O > (5676) N-(2-chlorophenyl){6-methyl-2-[(3-methylphenyl)carbonylamino](4,5,6,7-tetrahyd robenzo[b]thiophen-3-yl)}carboxamide > (5676) 4 > (5676) 3 > (5676) 2 > (5676) -5.96118068695068 > (5676) 7.01283550262451 > (5676) 2 > (5676) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 0.1400 1.4100 0.0000 C 0 0 0 0 0 0 0.2500 0.4500 0.0000 C 0 0 0 0 0 0 1.1700 -0.0100 0.0000 N 0 0 0 0 0 0 1.2400 -1.0500 0.0000 C 0 0 0 0 0 0 2.1100 -1.5100 0.0000 C 0 0 0 0 0 0 2.1400 -2.5000 0.0000 C 0 0 0 0 0 0 3.0200 -2.9500 0.0000 C 0 0 0 0 0 0 3.8600 -2.4000 0.0000 C 0 0 0 0 0 0 3.8100 -1.4400 0.0000 C 0 0 0 0 0 0 2.9200 -0.9900 0.0000 C 0 0 0 0 0 0 1.3000 -3.0200 0.0000 C 0 0 0 0 0 0 0.3900 -1.5800 0.0000 O 0 0 0 0 0 0 -0.6300 -0.0100 0.0000 S 0 0 0 0 0 0 -1.3400 0.7300 0.0000 C 0 0 0 0 0 0 -0.8500 1.6100 0.0000 C 0 0 0 0 0 0 -1.3400 2.5000 0.0000 C 0 0 0 0 0 0 -2.3800 2.5000 0.0000 C 0 0 0 0 0 0 -2.8300 1.6100 0.0000 C 0 0 0 0 0 0 -3.8600 1.6100 0.0000 C 0 0 0 0 0 0 -2.3400 0.7300 0.0000 C 0 0 0 0 0 0 0.9200 2.0700 0.0000 C 0 0 0 0 0 0 0.7100 3.0200 0.0000 O 0 0 0 0 0 0 1.8800 1.8000 0.0000 N 0 0 0 0 0 0 2.5800 2.5000 0.0000 C 0 0 0 0 0 0 3.5500 2.2300 0.0000 C 0 0 0 0 0 0 3.7900 1.2700 0.0000 O 0 0 0 0 0 0 3.0600 0.5800 0.0000 C 0 0 0 0 0 0 2.1100 0.8400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 21 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 2 0 5 10 1 0 6 7 1 0 6 11 1 0 7 8 2 0 8 9 1 0 9 10 2 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 21 22 2 0 21 23 1 0 23 24 1 0 23 28 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (5677) ST015992 > (5677) C22H26N2O3S > (5677) 398.526123046875 > (5677) > (5677) 71 > (5677) E > (5677) 11 > (5677) MyriaScreenII > (5677) http://myriascreen.com/ > (5677) c1(c(sc2c1CCC(C)C2)NC(c1c(C)cccc1)=O)C(N1CCOCC1)=O > (5677) N-[6-methyl-3-(morpholin-4-ylcarbonyl)(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl )](2-methylphenyl)carboxamide > (5677) 5 > (5677) 4 > (5677) 2 > (5677) -5.19287014007568 > (5677) 4.53828382492065 > (5677) 3 > (5677) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.7400 1.4500 0.0000 C 0 0 0 0 0 0 0.8500 0.4900 0.0000 C 0 0 0 0 0 0 1.7600 0.0300 0.0000 N 0 0 0 0 0 0 1.8300 -0.9900 0.0000 C 0 0 0 0 0 0 0.9800 -1.5200 0.0000 C 0 0 0 0 0 0 1.0200 -2.5300 0.0000 C 0 0 0 0 0 0 0.1800 -3.0500 0.0000 C 0 0 0 0 0 0 -0.6700 -2.5900 0.0000 C 0 0 0 0 0 0 -0.7300 -1.6200 0.0000 C 0 0 0 0 0 0 0.1000 -1.0500 0.0000 C 0 0 0 0 0 0 1.8800 -3.0100 0.0000 C 0 0 0 0 0 0 2.7100 -1.4400 0.0000 O 0 0 0 0 0 0 -0.0300 0.0300 0.0000 S 0 0 0 0 0 0 -0.7300 0.7700 0.0000 C 0 0 0 0 0 0 -0.2500 1.6500 0.0000 C 0 0 0 0 0 0 -0.7300 2.5300 0.0000 C 0 0 0 0 0 0 -1.7500 2.5300 0.0000 C 0 0 0 0 0 0 -2.2200 1.6500 0.0000 C 0 0 0 0 0 0 -3.2400 1.6500 0.0000 C 0 0 0 0 0 0 -1.7200 0.7700 0.0000 C 0 0 0 0 0 0 1.5100 2.1100 0.0000 C 0 0 0 0 0 0 2.4100 1.7600 0.0000 O 0 0 0 0 0 0 1.3100 3.1100 0.0000 N 0 0 0 0 0 0 2.0900 3.7700 0.0000 C 0 0 0 0 0 0 0.3500 3.4100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 21 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 5 10 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 21 22 2 0 21 23 1 0 23 24 1 0 23 25 1 0 M END > (5678) ST016016 > (5678) C20H24N2O2S > (5678) 356.488830566406 > (5678) > (5678) 71 > (5678) F > (5678) 11 > (5678) MyriaScreenII > (5678) http://myriascreen.com/ > (5678) c1(c(sc2c1CCC(C)C2)NC(c1c(C)cccc1)=O)C(N(C)C)=O > (5678) N,N-dimethyl{6-methyl-2-[(2-methylphenyl)carbonylamino](4,5,6,7-tetrahydrobenz o[b]thiophen-3-yl)}carboxamide > (5678) 4 > (5678) 4 > (5678) 2 > (5678) -5.13736534118652 > (5678) 4.96449279785156 > (5678) 2 > (5678) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -1.4700 2.5700 0.0000 C 0 0 0 0 0 0 -1.1800 1.6400 0.0000 C 0 0 0 0 0 0 -0.2000 1.4000 0.0000 N 0 0 0 0 0 0 0.1000 0.4300 0.0000 C 0 0 0 0 0 0 1.0800 0.2000 0.0000 C 0 0 0 0 0 0 1.3800 -0.7800 0.0000 C 0 0 0 0 0 0 0.7100 -1.4800 0.0000 C 0 0 0 0 0 0 1.0000 -2.4200 0.0000 C 0 0 0 0 0 0 1.9800 -2.6500 0.0000 C 0 0 0 0 0 0 2.6500 -1.9200 0.0000 C 0 0 0 0 0 0 2.3400 -0.9700 0.0000 C 0 0 0 0 0 0 2.2500 -3.6600 0.0000 O 0 0 0 0 0 0 1.4700 -4.3300 0.0000 C 0 0 0 0 0 0 -0.6000 -0.3000 0.0000 O 0 0 0 0 0 0 -2.0200 1.0400 0.0000 S 0 0 0 0 0 0 -2.7800 1.6400 0.0000 C 0 0 0 0 0 0 -2.4800 2.5700 0.0000 C 0 0 0 0 0 0 -3.2800 3.1500 0.0000 C 0 0 0 0 0 0 -4.0900 2.5400 0.0000 C 0 0 0 0 0 0 -3.7600 1.6400 0.0000 C 0 0 0 0 0 0 -0.8000 3.3200 0.0000 C 0 0 0 0 0 0 -1.1000 4.3300 0.0000 O 0 0 0 0 0 0 0.1300 3.0800 0.0000 N 0 0 0 0 0 0 1.1000 2.8800 0.0000 C 0 0 0 0 0 0 1.7700 3.6100 0.0000 C 0 0 0 0 0 0 2.7500 3.4100 0.0000 C 0 0 0 0 0 0 3.0900 2.4800 0.0000 C 0 0 0 0 0 0 2.4200 1.7400 0.0000 C 0 0 0 0 0 0 1.4100 1.9400 0.0000 C 0 0 0 0 0 0 4.0900 2.2700 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 17 1 0 1 21 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 15 16 1 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 27 30 1 0 28 29 2 0 M END > (5679) ST016043 > (5679) C23H21ClN2O3S > (5679) 440.950134277344 > (5679) > (5679) 71 > (5679) G > (5679) 11 > (5679) MyriaScreenII > (5679) http://myriascreen.com/ > (5679) c1(c(sc2c1CCC2)NC(=O)Cc1ccc(cc1)OC)C(Nc1ccc(cc1)Cl)=O > (5679) N-{3-[N-(4-chlorophenyl)carbamoyl](4,5,6-trihydrocyclopenta[2,1-d]thiophen-2-y l)}-2-(4-methoxyphenyl)acetamide > (5679) 5 > (5679) 4 > (5679) 2 > (5679) -5.50874519348145 > (5679) 5.64649486541748 > (5679) 3 > (5679) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -0.9500 -0.9000 0.0000 C 0 0 0 0 0 0 -0.2800 -1.6800 0.0000 C 0 0 0 0 0 0 0.7000 -1.4700 0.0000 N 0 0 0 0 0 0 1.3700 -2.2200 0.0000 C 0 0 0 0 0 0 2.3500 -2.0400 0.0000 C 0 0 0 0 0 0 2.9800 -2.8000 0.0000 C 0 0 0 0 0 0 3.9700 -2.5800 0.0000 C 0 0 0 0 0 0 4.3100 -1.6500 0.0000 C 0 0 0 0 0 0 3.6500 -0.9000 0.0000 C 0 0 0 0 0 0 2.6800 -1.0800 0.0000 C 0 0 0 0 0 0 2.6500 -3.7500 0.0000 Cl 0 0 0 0 0 0 1.0300 -3.1500 0.0000 O 0 0 0 0 0 0 -0.8300 -2.5200 0.0000 S 0 0 0 0 0 0 -1.7500 -2.3100 0.0000 C 0 0 0 0 0 0 -1.8500 -1.3200 0.0000 C 0 0 0 0 0 0 -2.7800 -0.9000 0.0000 C 0 0 0 0 0 0 -3.5600 -1.5000 0.0000 C 0 0 0 0 0 0 -3.4700 -2.5000 0.0000 C 0 0 0 0 0 0 -2.5700 -2.9100 0.0000 C 0 0 0 0 0 0 -4.3100 -3.0600 0.0000 C 0 0 0 0 0 0 -0.6200 0.0300 0.0000 C 0 0 0 0 0 0 0.3500 0.2500 0.0000 O 0 0 0 0 0 0 -1.2900 0.7900 0.0000 N 0 0 0 0 0 0 -1.7300 1.6800 0.0000 C 0 0 0 0 0 0 -1.2100 2.4900 0.0000 C 0 0 0 0 0 0 -1.6800 3.4000 0.0000 C 0 0 0 0 0 0 -2.6800 3.4300 0.0000 C 0 0 0 0 0 0 -3.2100 2.6300 0.0000 C 0 0 0 0 0 0 -2.7700 1.7400 0.0000 C 0 0 0 0 0 0 -0.1700 2.4300 0.0000 O 0 0 0 0 0 0 0.3700 3.2700 0.0000 C 0 0 0 0 0 0 1.3900 3.1900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 21 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 5 10 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 24 29 1 0 25 26 1 0 25 30 1 0 26 27 2 0 27 28 1 0 28 29 2 0 30 31 1 0 31 32 1 0 M END > (5680) ST016133 > (5680) C25H25ClN2O3S > (5680) 469.003875732422 > (5680) > (5680) 71 > (5680) H > (5680) 11 > (5680) MyriaScreenII > (5680) http://myriascreen.com/ > (5680) c1(c(sc2c1CCC(C)C2)NC(c1c(Cl)cccc1)=O)C(Nc1c(OCC)cccc1)=O > (5680) {2-[(2-chlorophenyl)carbonylamino]-6-methyl(4,5,6,7-tetrahydrobenzo[b]thiophen -3-yl)}-N-(2-ethoxyphenyl)carboxamide > (5680) 5 > (5680) 3 > (5680) 4 > (5680) -6.05303573608398 > (5680) 6.94521522521973 > (5680) 3 > (5680) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -2.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 C 0 0 0 0 0 0 4.7600 0.5000 0.0000 C 0 0 0 0 0 0 5.6300 1.0000 0.0000 C 0 0 0 0 0 0 5.6300 2.0000 0.0000 C 0 0 0 0 0 0 4.7600 2.5000 0.0000 C 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 O 0 0 0 0 0 0 -5.6300 -2.5000 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 24 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 23 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (5681) L200794 > (5681) C21H24FNO > (5681) 325.426116943359 > (5681) > (5681) 72 > (5681) A > (5681) 2 > (5681) MyriaScreenII > (5681) http://myriascreen.com/ > (5681) c1c(ccc(c1)C(CCNc1ccc(cc1)C1CCCCC1)=O)F > (5681) 3-[(4-cyclohexylphenyl)amino]-1-(4-fluorophenyl)propan-1-one > (5681) 2 > (5681) 3 > (5681) 3 > (5681) -5.45351314544678 > (5681) 6.4108772277832 > (5681) 1 > (5681) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 4.7600 1.7500 0.0000 Cl 0 0 0 0 0 0 4.7600 -0.2500 0.0000 Cl 0 0 0 0 0 0 -1.3000 1.2500 0.0000 O 0 0 0 0 0 0 -4.7600 -1.7500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 19 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (5682) L200875 > (5682) C15H12Cl3NO > (5682) 328.62451171875 > (5682) > (5682) 72 > (5682) B > (5682) 2 > (5682) MyriaScreenII > (5682) http://myriascreen.com/ > (5682) c1c(ccc(c1)C(CCNc1cc(c(cc1)Cl)Cl)=O)Cl > (5682) 3-[(3,4-dichlorophenyl)amino]-1-(4-chlorophenyl)propan-1-one > (5682) 2 > (5682) 4 > (5682) 3 > (5682) -4.84259462356567 > (5682) 5.13035726547241 > (5682) 1 > (5682) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -4.1600 0.4800 0.0000 C 0 0 0 0 0 0 -4.1600 1.4400 0.0000 C 0 0 0 0 0 0 -2.5000 1.4400 0.0000 C 0 0 0 0 0 0 -2.5000 0.4800 0.0000 C 0 0 0 0 0 0 -3.3300 0.0000 0.0000 O 0 0 0 0 0 0 -1.6600 0.0000 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 S 0 0 0 0 0 0 1.6600 0.0000 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 3.3300 0.0000 0.0000 C 0 0 0 0 0 0 3.3300 -0.9600 0.0000 C 0 0 0 0 0 0 2.5000 -1.4400 0.0000 C 0 0 0 0 0 0 1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 4.1600 -1.4400 0.0000 Cl 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 17 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (5683) L201014 > (5683) C13H11ClO2S > (5683) 266.747833251953 > (5683) > (5683) 72 > (5683) C > (5683) 2 > (5683) MyriaScreenII > (5683) http://myriascreen.com/ > (5683) c1ccc(o1)C(CCSc1ccc(cc1)Cl)=O > (5683) 3-(4-chlorophenylthio)-1-(2-furyl)propan-1-one > (5683) 2 > (5683) 4 > (5683) 4 > (5683) -4.40177345275879 > (5683) 4.28948402404785 > (5683) 2 > (5683) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -4.1600 0.4800 0.0000 C 0 0 0 0 0 0 -4.1600 1.4400 0.0000 C 0 0 0 0 0 0 -2.5000 1.4400 0.0000 C 0 0 0 0 0 0 -2.5000 0.4800 0.0000 C 0 0 0 0 0 0 -3.3300 0.0000 0.0000 S 0 0 0 0 0 0 -1.6600 0.0000 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 S 0 0 0 0 0 0 1.6600 0.0000 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 3.3300 0.0000 0.0000 C 0 0 0 0 0 0 3.3300 -0.9600 0.0000 C 0 0 0 0 0 0 2.5000 -1.4400 0.0000 C 0 0 0 0 0 0 1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 4.1600 -1.4400 0.0000 Cl 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 17 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (5684) L201030 > (5684) C13H11ClOS2 > (5684) 282.814453125 > (5684) > (5684) 72 > (5684) D > (5684) 2 > (5684) MyriaScreenII > (5684) http://myriascreen.com/ > (5684) c1ccc(s1)C(CCSc1ccc(cc1)Cl)=O > (5684) 3-(4-chlorophenylthio)-1-(2-thienyl)propan-1-one > (5684) 1 > (5684) 4 > (5684) 4 > (5684) -4.6665678024292 > (5684) 4.84924840927124 > (5684) 1 > (5684) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 S 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 5.2000 1.7500 0.0000 Cl 0 0 0 0 0 0 -0.8700 1.2500 0.0000 O 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 N 0 0 0 0 0 0 -5.2000 -0.2500 0.0000 O 0 0 0 0 0 0 -4.3300 1.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 18 1 0 2 3 1 0 2 13 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 21 2 0 M CHG 2 19 1 20 -1 M END > (5685) L201049 > (5685) C15H12ClNO3S > (5685) 321.783905029297 > (5685) > (5685) 72 > (5685) E > (5685) 2 > (5685) MyriaScreenII > (5685) http://myriascreen.com/ > (5685) c1(C(CCSc2ccc(cc2)Cl)=O)cccc(c1)[N+]([O-])=O > (5685) 3-(4-chlorophenylthio)-1-(3-nitrophenyl)propan-1-one > (5685) 4 > (5685) 4 > (5685) 4 > (5685) -4.800696849823 > (5685) 4.87011814117432 > (5685) 3 > (5685) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.0000 3.1400 0.0000 C 0 0 0 0 0 0 0.0000 2.1700 0.0000 C 0 0 0 0 0 0 0.8400 1.6900 0.0000 N 0 0 0 0 0 0 1.6700 2.1700 0.0000 N 0 0 0 0 0 0 1.6700 3.1400 0.0000 N 0 0 0 0 0 0 0.8400 0.7200 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 -0.7200 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 -2.1700 0.0000 C 0 0 0 0 0 0 0.0000 -2.6500 0.0000 C 0 0 0 0 0 0 0.8400 -2.1700 0.0000 C 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -3.6200 0.0000 Br 0 0 0 0 0 0 -0.8400 1.6900 0.0000 C 0 0 0 0 0 0 -1.6700 2.1700 0.0000 C 0 0 0 0 0 0 -1.6700 3.1400 0.0000 C 0 0 0 0 0 0 -0.8400 3.6200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (5686) L201723 > (5686) C13H11BrN4 > (5686) 303.161285400391 > (5686) > (5686) 72 > (5686) F > (5686) 2 > (5686) MyriaScreenII > (5686) http://myriascreen.com/ > (5686) c12c(n(nn2)CNc2ccc(cc2)Br)cccc1 > (5686) (benzotriazolylmethyl)(4-bromophenyl)amine > (5686) 4 > (5686) 4 > (5686) 2 > (5686) -4.3379168510437 > (5686) 4.00359106063843 > (5686) 0 > (5686) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.0000 2.6500 0.0000 C 0 0 0 0 0 0 0.0000 1.6900 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 N 0 0 0 0 0 0 1.6700 1.6900 0.0000 N 0 0 0 0 0 0 1.6700 2.6500 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 -1.6900 0.0000 C 0 0 0 0 0 0 -0.8400 -2.6500 0.0000 C 0 0 0 0 0 0 0.0000 -3.1400 0.0000 C 0 0 0 0 0 0 0.8400 -2.6500 0.0000 C 0 0 0 0 0 0 0.8400 -1.6900 0.0000 C 0 0 0 0 0 0 1.6700 -1.2100 0.0000 Cl 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 1.6900 0.0000 C 0 0 0 0 0 0 -1.6700 2.6500 0.0000 C 0 0 0 0 0 0 -0.8400 3.1400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (5687) L201731 > (5687) C13H11ClN4 > (5687) 258.709991455078 > (5687) > (5687) 72 > (5687) G > (5687) 2 > (5687) MyriaScreenII > (5687) http://myriascreen.com/ > (5687) c12c(n(nn2)CNc2ccccc2Cl)cccc1 > (5687) (benzotriazolylmethyl)(2-chlorophenyl)amine > (5687) 4 > (5687) 4 > (5687) 2 > (5687) -4.24403429031372 > (5687) 3.79234647750854 > (5687) 0 > (5687) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -0.8400 2.6700 0.0000 C 0 0 0 0 0 0 -0.8400 1.7000 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 N 0 0 0 0 0 0 0.8400 1.7000 0.0000 N 0 0 0 0 0 0 0.8400 2.6700 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 -0.8400 -1.2200 0.0000 C 0 0 0 0 0 0 -1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 -2.6700 0.0000 C 0 0 0 0 0 0 -0.8400 -3.1600 0.0000 C 0 0 0 0 0 0 0.0000 -2.6700 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.8400 -1.2200 0.0000 C 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 2.5300 -1.2200 0.0000 C 0 0 0 0 0 0 2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 1.2200 0.0000 C 0 0 0 0 0 0 -2.5300 1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 2.6700 0.0000 C 0 0 0 0 0 0 -1.6800 3.1600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (5688) L201766 > (5688) C19H16N4 > (5688) 300.363006591797 > (5688) > (5688) 72 > (5688) H > (5688) 2 > (5688) MyriaScreenII > (5688) http://myriascreen.com/ > (5688) c12c(n(nn2)CNc2ccccc2c2ccccc2)cccc1 > (5688) (benzotriazolylmethyl)(2-phenylphenyl)amine > (5688) 4 > (5688) 4 > (5688) 2 > (5688) -5.00031328201294 > (5688) 5.16111421585083 > (5688) 0 > (5688) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.4200 3.1500 0.0000 C 0 0 0 0 0 0 -0.4200 2.1800 0.0000 C 0 0 0 0 0 0 0.4200 1.7000 0.0000 N 0 0 0 0 0 0 1.2600 2.1800 0.0000 N 0 0 0 0 0 0 1.2600 3.1500 0.0000 N 0 0 0 0 0 0 0.4200 0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -2.1800 0.0000 C 0 0 0 0 0 0 -0.4200 -2.6700 0.0000 C 0 0 0 0 0 0 0.4200 -2.1800 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 1.2600 -2.6700 0.0000 N 0 0 0 0 0 0 2.1000 -2.1800 0.0000 O 0 0 0 0 0 0 1.2600 -3.6300 0.0000 O 0 0 0 0 0 0 -2.1000 -2.6700 0.0000 Cl 0 0 0 0 0 0 -1.2600 1.7000 0.0000 C 0 0 0 0 0 0 -2.1000 2.1800 0.0000 C 0 0 0 0 0 0 -2.1000 3.1500 0.0000 C 0 0 0 0 0 0 -1.2600 3.6300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 17 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 14 16 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M CHG 2 14 1 16 -1 M END > (5689) L201804 > (5689) C13H10ClN5O2 > (5689) 303.707611083984 > (5689) > (5689) 72 > (5689) A > (5689) 3 > (5689) MyriaScreenII > (5689) http://myriascreen.com/ > (5689) c12c(n(nn2)CNc2cc(cc(c2)[N+](=O)[O-])Cl)cccc1 > (5689) (benzotriazolylmethyl)(3-chloro-5-nitrophenyl)amine > (5689) 7 > (5689) 4 > (5689) 2 > (5689) -4.25872039794922 > (5689) 3.51622724533081 > (5689) 2 > (5689) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.4200 3.1500 0.0000 C 0 0 0 0 0 0 0.4200 2.1800 0.0000 C 0 0 0 0 0 0 1.2600 1.7000 0.0000 N 0 0 0 0 0 0 2.1000 2.1800 0.0000 N 0 0 0 0 0 0 2.1000 3.1500 0.0000 N 0 0 0 0 0 0 1.2600 0.7300 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -2.1800 0.0000 C 0 0 0 0 0 0 0.4200 -2.6700 0.0000 C 0 0 0 0 0 0 1.2600 -2.1800 0.0000 C 0 0 0 0 0 0 1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 2.1000 -0.7300 0.0000 Cl 0 0 0 0 0 0 -1.2600 -2.6700 0.0000 N 0 0 0 0 0 0 -2.1000 -2.1800 0.0000 O 0 0 0 0 0 0 -1.2600 -3.6300 0.0000 O 0 0 0 0 0 0 -0.4200 1.7000 0.0000 C 0 0 0 0 0 0 -1.2600 2.1800 0.0000 C 0 0 0 0 0 0 -1.2600 3.1500 0.0000 C 0 0 0 0 0 0 -0.4200 3.6300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 17 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M CHG 2 15 1 17 -1 M END > (5690) L201812 > (5690) C13H10ClN5O2 > (5690) 303.707611083984 > (5690) > (5690) 72 > (5690) B > (5690) 3 > (5690) MyriaScreenII > (5690) http://myriascreen.com/ > (5690) c12c(n(nn2)CNc2cc(ccc2Cl)[N+](=O)[O-])cccc1 > (5690) (benzotriazolylmethyl)(2-chloro-5-nitrophenyl)amine > (5690) 7 > (5690) 4 > (5690) 2 > (5690) -4.22367763519287 > (5690) 3.41498923301697 > (5690) 2 > (5690) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.0300 1.4700 0.0000 C 0 0 0 0 0 0 -2.0300 0.5300 0.0000 C 0 0 0 0 0 0 -1.2200 0.0600 0.0000 S 0 0 0 0 0 0 -0.4100 0.5300 0.0000 C 0 0 0 0 0 0 -0.4100 1.4700 0.0000 N 0 0 0 0 0 0 0.0600 2.2800 0.0000 C 0 0 0 0 0 0 1.0000 2.2800 0.0000 C 0 0 0 0 0 0 0.4100 0.0600 0.0000 C 0 0 0 0 0 0 0.4100 -0.8700 0.0000 S 0 0 0 0 0 0 1.2200 -1.3400 0.0000 C 0 0 0 0 0 0 2.0300 -0.8700 0.0000 N 0 0 0 0 0 0 1.2200 0.5300 0.0000 C 0 0 0 0 0 0 1.2200 1.4700 0.0000 O 0 0 0 0 0 0 2.8400 -1.3400 0.0000 C 0 0 0 0 0 0 3.6500 -0.8700 0.0000 C 0 0 0 0 0 0 1.2200 -2.2800 0.0000 S 0 0 0 0 0 0 -2.8400 0.0600 0.0000 C 0 0 0 0 0 0 -3.6500 0.5300 0.0000 C 0 0 0 0 0 0 -3.6500 1.4700 0.0000 C 0 0 0 0 0 0 -2.8400 1.9400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 10 16 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (5691) L201960 > (5691) C14H14N2OS3 > (5691) 322.476043701172 > (5691) > (5691) 72 > (5691) C > (5691) 3 > (5691) MyriaScreenII > (5691) http://myriascreen.com/ > (5691) c12c(s\c(n2CC)=C2/SC(N(C2=O)CC)=S)cccc1 > (5691) 3-ethyl-5-(3-ethyl(3-hydrobenzothiazol-2-ylidene))-2-thioxo-1,3-thiazolidin-4- one > (5691) 3 > (5691) 4 > (5691) 2 > (5691) -4.28096914291382 > (5691) 2.673015832901 > (5691) 1 > (5691) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.0400 1.4700 0.0000 C 0 0 0 0 0 0 -2.0400 0.5300 0.0000 C 0 0 0 0 0 0 -1.2200 0.0600 0.0000 S 0 0 0 0 0 0 -0.4100 0.5300 0.0000 C 0 0 0 0 0 0 -0.4100 1.4700 0.0000 N 0 0 0 0 0 0 0.0600 2.2900 0.0000 C 0 0 0 0 0 0 0.4100 0.0600 0.0000 C 0 0 0 0 0 0 0.4100 -0.8800 0.0000 S 0 0 0 0 0 0 1.2200 -1.3500 0.0000 C 0 0 0 0 0 0 2.0400 -0.8800 0.0000 N 0 0 0 0 0 0 1.2200 0.5300 0.0000 C 0 0 0 0 0 0 1.2200 1.4700 0.0000 O 0 0 0 0 0 0 2.8500 -1.3500 0.0000 C 0 0 0 0 0 0 3.6600 -0.8800 0.0000 C 0 0 0 0 0 0 4.4800 -1.3500 0.0000 C 0 0 0 0 0 0 1.2200 -2.2900 0.0000 S 0 0 0 0 0 0 -2.8500 0.0600 0.0000 C 0 0 0 0 0 0 -3.6600 0.5300 0.0000 C 0 0 0 0 0 0 -3.6600 1.4700 0.0000 C 0 0 0 0 0 0 -2.8500 1.9400 0.0000 C 0 0 0 0 0 0 -4.4800 1.9400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 1 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 9 16 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 14 15 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 M END > (5692) L202029 > (5692) C14H11ClN2OS3 > (5692) 354.904907226563 > (5692) > (5692) 72 > (5692) D > (5692) 3 > (5692) MyriaScreenII > (5692) http://myriascreen.com/ > (5692) c12c(s\c(n2C)=C2/SC(N(C2=O)CC=C)=S)ccc(c1)Cl > (5692) 5-(5-chloro-3-methyl(3-hydrobenzothiazol-2-ylidene))-3-prop-2-enyl-2-thioxo-1, 3-thiazolidin-4-one > (5692) 3 > (5692) 4 > (5692) 2 > (5692) -4.42489528656006 > (5692) 2.91578769683838 > (5692) 1 > (5692) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 N 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 O 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 -2.5000 0.0000 O 0 0 0 0 0 0 3.4600 -3.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.5000 0.0000 C 0 0 0 0 0 0 -3.4600 2.5000 0.0000 O 0 0 0 0 0 0 -4.3300 2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 O 0 0 0 0 0 0 -4.3300 1.0000 0.0000 C 0 0 0 0 0 0 8.1200 -5.7000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 1 0 17 18 1 0 19 20 2 0 20 21 1 0 20 25 1 0 21 22 2 0 21 23 1 0 23 24 1 0 25 26 1 0 M END > (5693) L202088 > (5693) C21H26ClNO4 > (5693) 391.894470214844 > (5693) > (5693) 72 > (5693) E > (5693) 3 > (5693) MyriaScreenII > (5693) http://myriascreen.com/ > (5693) c12c(C3N(CC1)Cc1c(C3)ccc(c1OC)OC)cc(c(c2)OC)OC.Cl > (5693) 2,3,9,10-tetramethoxy-5,6,7,8,13,13a-hexahydroisoquinolino[3,2-a]isoquinoline, chloride > (5693) 5 > (5693) 4 > (5693) 4 > (5693) -5.1848316192627 > (5693) 4.77507495880127 > (5693) 4 > (5693) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -2.4600 1.8900 0.0000 C 0 0 0 0 0 0 -2.4600 0.9500 0.0000 C 0 0 0 0 0 0 -1.6400 0.4700 0.0000 S 0 0 0 0 0 0 -0.8200 0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 1.8900 0.0000 N 0 0 0 0 0 0 0.0000 2.3700 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 C 0 0 0 0 0 0 0.0000 -0.4700 0.0000 S 0 0 0 0 0 0 0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 1.6400 -0.4700 0.0000 N 0 0 0 0 0 0 0.8200 0.9500 0.0000 C 0 0 0 0 0 0 0.8200 1.8900 0.0000 O 0 0 0 0 0 0 2.4600 -0.9500 0.0000 C 0 0 0 0 0 0 3.2800 -0.4700 0.0000 C 0 0 0 0 0 0 4.1000 -0.9500 0.0000 C 0 0 0 0 0 0 4.1000 -1.8900 0.0000 C 0 0 0 0 0 0 3.2800 -2.3700 0.0000 C 0 0 0 0 0 0 2.4600 -1.8900 0.0000 C 0 0 0 0 0 0 0.8200 -1.8900 0.0000 S 0 0 0 0 0 0 -3.2800 0.4700 0.0000 C 0 0 0 0 0 0 -4.1000 0.9500 0.0000 C 0 0 0 0 0 0 -4.1000 1.8900 0.0000 C 0 0 0 0 0 0 -3.2800 2.3700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 1 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (5694) L202630 > (5694) C17H12N2OS3 > (5694) 356.4931640625 > (5694) > (5694) 72 > (5694) F > (5694) 3 > (5694) MyriaScreenII > (5694) http://myriascreen.com/ > (5694) c12c(s\c(n2C)=C2/SC(N(C2=O)c2ccccc2)=S)cccc1 > (5694) 5-(3-methyl(3-hydrobenzothiazol-2-ylidene))-3-phenyl-2-thioxo-1,3-thiazolidin- 4-one > (5694) 3 > (5694) 4 > (5694) 0 > (5694) -4.63715600967407 > (5694) 3.25886464118958 > (5694) 1 > (5694) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.2200 1.4800 0.0000 C 0 0 0 0 0 0 -1.2200 0.5300 0.0000 C 0 0 0 0 0 0 -0.4100 0.0600 0.0000 S 0 0 0 0 0 0 0.4100 0.5300 0.0000 C 0 0 0 0 0 0 0.4100 1.4800 0.0000 N 0 0 0 0 0 0 0.8800 2.2900 0.0000 C 0 0 0 0 0 0 1.8200 2.2900 0.0000 C 0 0 0 0 0 0 1.2200 0.0600 0.0000 C 0 0 0 0 0 0 1.2200 -0.8800 0.0000 S 0 0 0 0 0 0 2.0400 -1.3500 0.0000 C 0 0 0 0 0 0 2.8600 -0.8800 0.0000 N 0 0 0 0 0 0 2.0400 0.5300 0.0000 C 0 0 0 0 0 0 2.0400 1.4800 0.0000 O 0 0 0 0 0 0 3.6700 -1.3500 0.0000 C 0 0 0 0 0 0 4.4900 -0.8800 0.0000 C 0 0 0 0 0 0 2.0400 -2.2900 0.0000 S 0 0 0 0 0 0 -2.0400 0.0600 0.0000 C 0 0 0 0 0 0 -2.8600 0.5300 0.0000 C 0 0 0 0 0 0 -2.8600 1.4800 0.0000 C 0 0 0 0 0 0 -2.0400 1.9500 0.0000 C 0 0 0 0 0 0 -3.6700 1.9500 0.0000 O 0 0 0 0 0 0 -4.4900 1.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 10 16 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 M END > (5695) L202657 > (5695) C15H16N2O2S3 > (5695) 352.502319335938 > (5695) > (5695) 72 > (5695) G > (5695) 3 > (5695) MyriaScreenII > (5695) http://myriascreen.com/ > (5695) c12c(s\c(n2CC)=C2/SC(N(C2=O)CC)=S)ccc(c1)OC > (5695) 3-ethyl-5-(3-ethyl-5-methoxy(3-hydrobenzothiazol-2-ylidene))-2-thioxo-1,3-thia zolidin-4-one > (5695) 4 > (5695) 4 > (5695) 3 > (5695) -4.35882234573364 > (5695) 2.54499197006226 > (5695) 2 > (5695) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.6300 1.6500 0.0000 C 0 0 0 0 0 0 -1.6300 0.7100 0.0000 C 0 0 0 0 0 0 -0.8200 0.2400 0.0000 S 0 0 0 0 0 0 0.0000 0.7100 0.0000 C 0 0 0 0 0 0 0.0000 1.6500 0.0000 N 0 0 0 0 0 0 0.8200 2.1200 0.0000 C 0 0 0 0 0 0 0.8200 0.2400 0.0000 C 0 0 0 0 0 0 0.8200 -0.7100 0.0000 S 0 0 0 0 0 0 1.6300 -1.1800 0.0000 C 0 0 0 0 0 0 2.4500 -0.7100 0.0000 N 0 0 0 0 0 0 1.6300 0.7100 0.0000 C 0 0 0 0 0 0 1.6300 1.6500 0.0000 O 0 0 0 0 0 0 3.2600 -1.1800 0.0000 C 0 0 0 0 0 0 4.0800 -0.7100 0.0000 C 0 0 0 0 0 0 4.9000 -1.1800 0.0000 C 0 0 0 0 0 0 1.6300 -2.1200 0.0000 S 0 0 0 0 0 0 -2.4500 0.2400 0.0000 C 0 0 0 0 0 0 -3.2600 0.7100 0.0000 C 0 0 0 0 0 0 -3.2600 1.6500 0.0000 C 0 0 0 0 0 0 -2.4500 2.1200 0.0000 C 0 0 0 0 0 0 -4.0800 2.1200 0.0000 O 0 0 0 0 0 0 -4.9000 1.6500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 1 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 9 16 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 14 15 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 M END > (5696) L202665 > (5696) C15H14N2O2S3 > (5696) 350.486450195313 > (5696) > (5696) 72 > (5696) H > (5696) 3 > (5696) MyriaScreenII > (5696) http://myriascreen.com/ > (5696) c12c(s\c(n2C)=C2/SC(N(C2=O)CC=C)=S)ccc(c1)OC > (5696) 5-(5-methoxy-3-methyl(3-hydrobenzothiazol-2-ylidene))-3-prop-2-enyl-2-thioxo-1 ,3-thiazolidin-4-one > (5696) 4 > (5696) 4 > (5696) 3 > (5696) -4.28959274291992 > (5696) 2.35136294364929 > (5696) 2 > (5696) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 0.8300 0.7200 0.0000 C 0 0 0 0 0 0 0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7200 0.0000 C 0 0 0 0 0 0 -0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 0.7200 0.0000 C 0 0 0 0 0 0 0.0000 1.2000 0.0000 C 0 0 0 0 0 0 0.0000 2.1700 0.0000 O 0 0 0 0 0 0 -1.6700 1.2000 0.0000 C 0 0 0 0 0 0 -2.5000 0.7200 0.0000 N 0 0 0 0 0 0 -2.5000 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 -0.7200 0.0000 N 0 0 0 0 0 0 -3.3400 -0.7200 0.0000 N 0 0 0 0 0 0 1.6700 -0.7200 0.0000 C 0 0 0 0 0 0 2.5000 -0.2400 0.0000 C 0 0 0 0 0 0 3.3400 -1.6900 0.0000 C 0 0 0 0 0 0 2.5000 -2.1700 0.0000 C 0 0 0 0 0 0 1.6700 -1.6900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (5697) L203769 > (5697) C12H11N3O2 > (5697) 229.238357543945 > (5697) > (5697) 72 > (5697) A > (5697) 4 > (5697) MyriaScreenII > (5697) http://myriascreen.com/ > (5697) C1C(Cc2c(C1=O)cnc(n2)N)c1ccco1 > (5697) 2-amino-7-(2-furyl)-6,7,8-trihydroquinazolin-5-one > (5697) 5 > (5697) 4 > (5697) 1 > (5697) -3.19305849075317 > (5697) 0.863379001617432 > (5697) 2 > (5697) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -1.6500 1.9000 0.0000 C 0 0 0 0 0 0 -1.6500 0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 0.4800 0.0000 S 0 0 0 0 0 0 0.0000 0.9500 0.0000 C 0 0 0 0 0 0 0.0000 1.9000 0.0000 N 0 0 0 0 0 0 0.8200 2.3800 0.0000 C 0 0 0 0 0 0 0.8200 0.4800 0.0000 C 0 0 0 0 0 0 1.6500 0.9500 0.0000 S 0 0 0 0 0 0 2.4700 0.4800 0.0000 C 0 0 0 0 0 0 2.4700 -0.4800 0.0000 N 0 0 0 0 0 0 0.8200 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9500 0.0000 O 0 0 0 0 0 0 3.2900 -0.9500 0.0000 C 0 0 0 0 0 0 3.2900 -1.9000 0.0000 C 0 0 0 0 0 0 4.1200 -2.3800 0.0000 C 0 0 0 0 0 0 4.9400 -1.9000 0.0000 C 0 0 0 0 0 0 4.9400 -0.9500 0.0000 C 0 0 0 0 0 0 4.1200 -0.4800 0.0000 C 0 0 0 0 0 0 3.2900 0.9500 0.0000 S 0 0 0 0 0 0 -2.4700 0.4800 0.0000 C 0 0 0 0 0 0 -3.2900 0.9500 0.0000 C 0 0 0 0 0 0 -3.2900 1.9000 0.0000 C 0 0 0 0 0 0 -2.4700 2.3800 0.0000 C 0 0 0 0 0 0 -4.1200 2.3800 0.0000 O 0 0 0 0 0 0 -4.9400 1.9000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 1 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 M END > (5698) L203890 > (5698) C18H20N2O2S3 > (5698) 392.567077636719 > (5698) > (5698) 72 > (5698) B > (5698) 4 > (5698) MyriaScreenII > (5698) http://myriascreen.com/ > (5698) c12c(s\c(n2C)=C2\SC(N(C2=O)C2CCCCC2)=S)ccc(c1)OC > (5698) 3-cyclohexyl-5-(5-methoxy-3-methyl(3-hydrobenzothiazol-2-ylidene))-2-thioxo-1, 3-thiazolidin-4-one > (5698) 4 > (5698) 4 > (5698) 2 > (5698) -4.9544506072998 > (5698) 3.82661771774292 > (5698) 2 > (5698) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 S 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2000 0.0000 N 0 0 0 0 0 0 -1.2500 -1.2000 0.0000 C 0 0 0 0 0 0 -1.7500 -1.4900 0.0000 O 0 0 0 0 0 0 1.2500 -1.6900 0.0000 C 0 0 0 0 0 0 1.2500 -2.6500 0.0000 C 0 0 0 0 0 0 2.0800 -3.1300 0.0000 C 0 0 0 0 0 0 2.0800 -4.0900 0.0000 C 0 0 0 0 0 0 1.2500 0.2400 0.0000 S 0 0 0 0 0 0 -2.0800 0.2400 0.0000 C 0 0 0 0 0 0 -2.9200 -0.2400 0.0000 N 0 0 0 0 0 0 -3.7500 0.2400 0.0000 C 0 0 0 0 0 0 -3.7500 1.2000 0.0000 C 0 0 0 0 0 0 -2.9200 1.6900 0.0000 C 0 0 0 0 0 0 -2.0800 1.2000 0.0000 C 0 0 0 0 0 0 -2.9200 -1.2000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 2 0 2 3 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 18 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (5699) L203912 > (5699) C13H16N2OS2 > (5699) 280.414916992188 > (5699) > (5699) 72 > (5699) C > (5699) 4 > (5699) MyriaScreenII > (5699) http://myriascreen.com/ > (5699) C1(/SC(N(C1=O)CCCC)=S)=c1 (cccc1)C > (5699) 3-butyl-5-(1-methyl(2-hydropyridylidene))-2-thioxo-1,3-thiazolidin-4-one > (5699) 3 > (5699) 4 > (5699) 3 > (5699) -4.00538349151611 > (5699) 2.25568747520447 > (5699) 1 > (5699) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 2.7500 0.0000 N 0 0 0 0 0 0 0.8700 3.2500 0.0000 N 0 0 0 0 0 0 1.7300 -0.2500 0.0000 S 0 0 0 0 0 0 2.6000 0.2500 0.0000 O 0 0 0 0 0 0 0.8700 -0.7500 0.0000 O 0 0 0 0 0 0 1.7300 0.7500 0.0000 O 0 0 0 0 0 0 0.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 2.6000 -2.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 O 0 0 0 0 0 0 -2.6000 0.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 9 10 1 0 9 11 2 0 9 12 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 1 0 20 22 2 0 M CHG 2 20 1 21 -1 M END > (5700) L204099 > (5700) C12H11N3O6S > (5700) 325.301971435547 > (5700) > (5700) 72 > (5700) D > (5700) 4 > (5700) MyriaScreenII > (5700) http://myriascreen.com/ > (5700) c1(c(c(cc(c1)NN)S(O)(=O)=O)Oc1ccccc1)[N+]([O-])=O > (5700) 5-hydrazino-3-nitro-2-phenoxybenzenesulfonic acid > (5700) 9 > (5700) 4 > (5700) 3 > (5700) -3.31522440910339 > (5700) 1.30911481380463 > (5700) 6 > (5700) 4 $$$$ 12131116032D http://www.chemnavigator.com 21 25 0 0 0 0 0 0 0 0999 V2000 -1.5700 0.3600 0.0000 C 0 0 0 0 0 0 -1.5700 -0.5400 0.0000 C 0 0 0 0 0 0 -0.7900 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5400 0.0000 N 0 0 0 0 0 0 0.0000 0.3600 0.0000 C 0 0 0 0 0 0 0.7900 0.8200 0.0000 O 0 0 0 0 0 0 0.7900 -1.0000 0.0000 C 0 0 0 0 0 0 1.5700 -0.5400 0.0000 C 0 0 0 0 0 0 2.3600 -1.0000 0.0000 C 0 0 0 0 0 0 2.3600 -1.9000 0.0000 C 0 0 0 0 0 0 1.5700 -2.3600 0.0000 C 0 0 0 0 0 0 0.7900 -1.9000 0.0000 C 0 0 0 0 0 0 3.1400 -2.3600 0.0000 Cl 0 0 0 0 0 0 -0.7900 -1.9000 0.0000 O 0 0 0 0 0 0 -2.3600 -1.0000 0.0000 C 0 0 0 0 0 0 -3.1400 -0.5400 0.0000 C 0 0 0 0 0 0 -3.1400 0.3600 0.0000 C 0 0 0 0 0 0 -2.3600 0.8200 0.0000 C 0 0 0 0 0 0 -2.3300 1.5700 0.0000 C 0 0 0 0 0 0 -1.4300 1.5700 0.0000 C 0 0 0 0 0 0 -1.8800 2.3600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 14 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 15 16 1 0 15 20 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 20 21 1 0 M END > (5701) L204919 > (5701) C17H14ClNO2 > (5701) 299.756408691406 > (5701) > (5701) 72 > (5701) E > (5701) 4 > (5701) MyriaScreenII > (5701) http://myriascreen.com/ > (5701) C1(C2C(C3C=CC2C2C3C2)C(N1c1ccc(cc1)Cl)=O)=O > (5701) 4-(4-chlorophenyl)-4-azatetracyclo[5.3.2.0<2,6>.0<8,10>]dodec-11-ene-3,5-dione > (5701) 3 > (5701) 4 > (5701) 0 > (5701) -4.89762687683105 > (5701) 5.28229284286499 > (5701) 2 > (5701) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 22 0 0 0 0 0 0 0 0999 V2000 -2.4100 -0.6300 0.0000 C 0 0 0 0 0 0 -2.4100 -1.5200 0.0000 C 0 0 0 0 0 0 -1.6400 -1.9600 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5200 0.0000 N 0 0 0 0 0 0 -0.8700 -0.6300 0.0000 C 0 0 0 0 0 0 -0.1100 -0.1900 0.0000 O 0 0 0 0 0 0 -0.1100 -1.9600 0.0000 C 0 0 0 0 0 0 0.7700 -2.1100 0.0000 C 0 0 0 0 0 0 1.5400 -2.5600 0.0000 C 0 0 0 0 0 0 2.3000 -2.1100 0.0000 O 0 0 0 0 0 0 1.5400 -3.4400 0.0000 O 0 0 0 0 0 0 -1.6400 -2.8500 0.0000 O 0 0 0 0 0 0 -3.1800 -1.9600 0.0000 C 0 0 0 0 0 0 -3.9400 -1.5200 0.0000 C 0 0 0 0 0 0 -3.9400 -0.6300 0.0000 C 0 0 0 0 0 0 -3.1800 -0.1900 0.0000 C 0 0 0 0 0 0 -2.9800 0.6200 0.0000 C 0 0 0 0 0 0 -2.0900 0.6200 0.0000 C 0 0 0 0 0 0 -2.5400 1.3800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 13 14 1 0 13 18 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 18 19 1 0 M END > (5702) L209872 > (5702) C14H15NO4 > (5702) 261.277435302734 > (5702) > (5702) 72 > (5702) F > (5702) 4 > (5702) MyriaScreenII > (5702) http://myriascreen.com/ > (5702) C1(C2C(C3C=CC2C2C3C2)C(N1CCC(O)=O)=O)=O > (5702) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.0<2,6>.0<8,10>]dodec-11-en-4-yl)propanoic a cid > (5702) 5 > (5702) 4 > (5702) 3 > (5702) -3.79108738899231 > (5702) 2.68442177772522 > (5702) 4 > (5702) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 -4.5500 -0.4800 0.0000 C 0 0 0 0 0 0 -4.5500 -1.4300 0.0000 C 0 0 0 0 0 0 -3.7300 -1.9100 0.0000 C 0 0 0 0 0 0 -2.9000 -1.4300 0.0000 C 0 0 0 0 0 0 -2.9000 -0.4800 0.0000 C 0 0 0 0 0 0 -3.7300 0.0000 0.0000 C 0 0 0 0 0 0 -2.0700 0.0000 0.0000 C 0 0 0 0 0 0 -1.2400 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2400 -1.4300 0.0000 C 0 0 0 0 0 0 -2.0700 -1.9100 0.0000 N 0 0 0 0 0 0 -0.4100 -1.9100 0.0000 S 0 0 0 0 0 0 0.4100 -1.4300 0.0000 C 0 0 0 0 0 0 0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 1.2400 0.0000 0.0000 N 0 0 0 0 0 0 1.2400 -1.9100 0.0000 C 0 0 0 0 0 0 1.2400 -2.8700 0.0000 O 0 0 0 0 0 0 2.0700 -1.4300 0.0000 C 0 0 0 0 0 0 2.9000 -1.9100 0.0000 C 0 0 0 0 0 0 3.7300 -1.4300 0.0000 C 0 0 0 0 0 0 3.7300 -0.4800 0.0000 C 0 0 0 0 0 0 2.9000 0.0000 0.0000 C 0 0 0 0 0 0 2.0700 -0.4800 0.0000 C 0 0 0 0 0 0 4.5500 0.0000 0.0000 F 0 0 0 0 0 0 -2.0700 0.9600 0.0000 C 0 0 0 0 0 0 -2.9000 1.4300 0.0000 O 0 0 0 0 0 0 -2.9000 2.3900 0.0000 C 0 0 0 0 0 0 -2.0700 2.8700 0.0000 C 0 0 0 0 0 0 -1.2400 1.4300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 24 1 0 8 9 1 0 8 13 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 2 0 15 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 24 25 1 0 24 28 2 0 25 26 1 0 26 27 2 0 27 28 1 0 M END > (5703) L211354 > (5703) C22H17FN2O2S > (5703) 392.453674316406 > (5703) > (5703) 72 > (5703) G > (5703) 4 > (5703) MyriaScreenII > (5703) http://myriascreen.com/ > (5703) C1CCc2c(C1)c(c1c(n2)sc(c1N)C(=O)c1ccc(cc1)F)c1occc1 > (5703) 3-amino-4-(2-furyl)(5,6,7,8-tetrahydrothiopheno[2,3-b]quinolin-2-yl) 4-fluorop henyl ketone > (5703) 4 > (5703) 4 > (5703) 2 > (5703) -5.50337600708008 > (5703) 5.95060157775879 > (5703) 2 > (5703) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.9300 -0.2400 0.0000 N 0 0 0 0 0 0 -2.9300 -1.2100 0.0000 C 0 0 0 0 0 0 -2.0900 -1.6900 0.0000 N 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 1.2100 0.0000 O 0 0 0 0 0 0 -0.4200 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 N 0 0 0 0 0 0 1.2600 0.2400 0.0000 O 0 0 0 0 0 0 2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 2.9300 0.2400 0.0000 C 0 0 0 0 0 0 3.7700 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 1.6900 0.0000 C 0 0 0 0 0 0 0.4200 2.6600 0.0000 C 0 0 0 0 0 0 -2.0900 -2.6600 0.0000 C 0 0 0 0 0 0 -3.7700 -1.6900 0.0000 O 0 0 0 0 0 0 -3.7700 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 20 1 0 2 3 1 0 2 19 2 0 3 4 1 0 3 18 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 1 0 M END > (5704) L214566 > (5704) C13H20N4O3 > (5704) 280.326965332031 > (5704) > (5704) 72 > (5704) H > (5704) 4 > (5704) MyriaScreenII > (5704) http://myriascreen.com/ > (5704) n1(c(n(c2c(c1=O)n(c(n2)OCCC)CCC)C)=O)C > (5704) 1,3-dimethyl-8-propoxy-7-propyl-1,3,7-trihydropurine-2,6-dione > (5704) 7 > (5704) 4 > (5704) 5 > (5704) -3.79215407371521 > (5704) 1.64191591739655 > (5704) 3 > (5704) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.9400 -0.4900 0.0000 N 0 0 0 0 0 0 -2.9400 -1.4600 0.0000 C 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 N 0 0 0 0 0 0 -1.2600 -1.4600 0.0000 C 0 0 0 0 0 0 -1.2600 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1000 0.0000 0.0000 C 0 0 0 0 0 0 -2.1000 0.9700 0.0000 O 0 0 0 0 0 0 -0.4200 0.0000 0.0000 N 0 0 0 0 0 0 0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 0.4200 -1.4600 0.0000 N 0 0 0 0 0 0 1.2600 0.0000 0.0000 N 0 0 0 0 0 0 2.1000 -0.4900 0.0000 C 0 0 0 0 0 0 2.9400 0.0000 0.0000 C 0 0 0 0 0 0 3.7900 -0.4900 0.0000 C 0 0 0 0 0 0 3.7900 -1.4600 0.0000 C 0 0 0 0 0 0 2.9400 -1.9400 0.0000 C 0 0 0 0 0 0 2.1000 -1.4600 0.0000 C 0 0 0 0 0 0 -0.4200 0.9700 0.0000 C 0 0 0 0 0 0 0.4200 1.4600 0.0000 C 0 0 0 0 0 0 0.4200 2.4300 0.0000 C 0 0 0 0 0 0 1.2600 2.9100 0.0000 C 0 0 0 0 0 0 -2.1000 -2.9100 0.0000 C 0 0 0 0 0 0 -3.7900 -1.9400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 18 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (5705) L214965 > (5705) C16H25N5O2 > (5705) 319.407012939453 > (5705) > (5705) 72 > (5705) A > (5705) 5 > (5705) MyriaScreenII > (5705) http://myriascreen.com/ > (5705) [nH]1c(n(c2c(c1=O)n(c(n2)NC1CCCCC1)CCCC)C)=O > (5705) 7-butyl-8-(cyclohexylamino)-3-methyl-1,3,7-trihydropurine-2,6-dione > (5705) 7 > (5705) 4 > (5705) 4 > (5705) -4.16221475601196 > (5705) 2.60638809204102 > (5705) 2 > (5705) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -2.3700 0.4700 0.0000 N 0 0 0 0 0 0 -2.3700 -0.4700 0.0000 C 0 0 0 0 0 0 -1.5700 -0.9300 0.0000 N 0 0 0 0 0 0 -0.7600 -0.4700 0.0000 C 0 0 0 0 0 0 -0.7600 0.4700 0.0000 C 0 0 0 0 0 0 -1.5700 0.9300 0.0000 C 0 0 0 0 0 0 -1.5700 1.8600 0.0000 O 0 0 0 0 0 0 0.0500 0.9300 0.0000 N 0 0 0 0 0 0 0.8500 0.4700 0.0000 C 0 0 0 0 0 0 0.8500 -0.4700 0.0000 N 0 0 0 0 0 0 1.7800 0.4700 0.0000 N 0 0 0 0 0 0 2.2500 -0.3400 0.0000 C 0 0 0 0 0 0 3.1800 -0.3400 0.0000 C 0 0 0 0 0 0 3.1800 1.2800 0.0000 C 0 0 0 0 0 0 2.2500 1.2800 0.0000 C 0 0 0 0 0 0 0.0500 1.8600 0.0000 C 0 0 0 0 0 0 -1.5700 -1.8600 0.0000 C 0 0 0 0 0 0 -3.1800 -0.9300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 17 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (5706) L216100 > (5706) C11H15N5O2 > (5706) 249.272598266602 > (5706) > (5706) 72 > (5706) B > (5706) 5 > (5706) MyriaScreenII > (5706) http://myriascreen.com/ > (5706) [nH]1c(n(c2c(c1=O)n(c(n2)N1CCCC1)C)C)=O > (5706) 3,7-dimethyl-8-pyrrolidinyl-1,3,7-trihydropurine-2,6-dione > (5706) 7 > (5706) 4 > (5706) 0 > (5706) -3.11399531364441 > (5706) 0.150543197989464 > (5706) 2 > (5706) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.4400 -0.2300 0.0000 N 0 0 0 0 0 0 -2.4400 -1.1700 0.0000 C 0 0 0 0 0 0 -1.6200 -1.6400 0.0000 N 0 0 0 0 0 0 -0.8100 -1.1700 0.0000 C 0 0 0 0 0 0 -0.8100 -0.2300 0.0000 C 0 0 0 0 0 0 -1.6200 0.2300 0.0000 C 0 0 0 0 0 0 -1.6200 1.1700 0.0000 O 0 0 0 0 0 0 0.0000 0.2300 0.0000 N 0 0 0 0 0 0 0.8100 -0.2300 0.0000 C 0 0 0 0 0 0 0.8100 -1.1700 0.0000 N 0 0 0 0 0 0 1.6200 0.2300 0.0000 N 0 0 0 0 0 0 2.4400 -0.2300 0.0000 C 0 0 0 0 0 0 3.2500 0.2300 0.0000 C 0 0 0 0 0 0 2.4400 1.6400 0.0000 C 0 0 0 0 0 0 1.6200 1.1700 0.0000 C 0 0 0 0 0 0 0.0000 1.1700 0.0000 C 0 0 0 0 0 0 0.8100 1.6400 0.0000 C 0 0 0 0 0 0 0.8100 2.5800 0.0000 O 0 0 0 0 0 0 -1.6200 -2.5800 0.0000 C 0 0 0 0 0 0 -3.2500 -1.6400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 M END > (5707) L216186 > (5707) C12H17N5O3 > (5707) 279.298889160156 > (5707) > (5707) 72 > (5707) C > (5707) 5 > (5707) MyriaScreenII > (5707) http://myriascreen.com/ > (5707) [nH]1c(n(c2c(c1=O)n(c(n2)N1CCCC1)CCO)C)=O > (5707) 7-(2-hydroxyethyl)-3-methyl-8-pyrrolidinyl-1,3,7-trihydropurine-2,6-dione > (5707) 8 > (5707) 4 > (5707) 3 > (5707) -2.91125583648682 > (5707) -0.720192313194275 > (5707) 3 > (5707) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.3700 -0.2400 0.0000 N 0 0 0 0 0 0 -3.3700 -1.2200 0.0000 C 0 0 0 0 0 0 -2.5300 -1.7000 0.0000 N 0 0 0 0 0 0 -1.6800 -1.2200 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 1.2100 0.0000 O 0 0 0 0 0 0 -0.8400 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2200 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 2.5300 0.2400 0.0000 C 0 0 0 0 0 0 3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 4.2100 0.2400 0.0000 C 0 0 0 0 0 0 4.2100 1.2200 0.0000 C 0 0 0 0 0 0 3.3700 1.7000 0.0000 C 0 0 0 0 0 0 2.5300 1.2200 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 0.0000 2.6700 0.0000 O 0 0 0 0 0 0 -2.5300 -2.6700 0.0000 C 0 0 0 0 0 0 -4.2100 -1.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 23 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 20 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 19 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 1 0 21 22 1 0 M END > (5708) L216267 > (5708) C16H19N5O3 > (5708) 329.358764648438 > (5708) > (5708) 72 > (5708) D > (5708) 5 > (5708) MyriaScreenII > (5708) http://myriascreen.com/ > (5708) [nH]1c(n(c2c(c1=O)n(c(n2)N(Cc1ccccc1)C)CCO)C)=O > (5708) 7-(2-hydroxyethyl)-3-methyl-8-[methylbenzylamino]-1,3,7-trihydropurine-2,6-dio ne > (5708) 8 > (5708) 4 > (5708) 4 > (5708) -3.53450036048889 > (5708) 0.37263348698616 > (5708) 3 > (5708) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.0800 -0.2400 0.0000 N 0 0 0 0 0 0 -2.0800 -1.2000 0.0000 C 0 0 0 0 0 0 -1.2500 -1.6800 0.0000 N 0 0 0 0 0 0 -0.4200 -1.2000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2500 0.2400 0.0000 C 0 0 0 0 0 0 -1.2500 1.2000 0.0000 O 0 0 0 0 0 0 0.4200 0.2400 0.0000 N 0 0 0 0 0 0 1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 1.2500 -1.2000 0.0000 N 0 0 0 0 0 0 2.0800 0.2400 0.0000 N 0 0 0 0 0 0 2.9100 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.2000 0.0000 C 0 0 0 0 0 0 1.2500 1.6800 0.0000 C 0 0 0 0 0 0 1.2500 2.6400 0.0000 O 0 0 0 0 0 0 -1.2500 -2.6400 0.0000 C 0 0 0 0 0 0 -2.9100 -1.6800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 17 2 0 3 4 1 0 3 16 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 13 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 14 15 1 0 M END > (5709) L216283 > (5709) C9H13N5O3 > (5709) 239.234115600586 > (5709) > (5709) 72 > (5709) E > (5709) 5 > (5709) MyriaScreenII > (5709) http://myriascreen.com/ > (5709) [nH]1c(n(c2c(c1=O)n(c(n2)NC)CCO)C)=O > (5709) 7-(2-hydroxyethyl)-3-methyl-8-(methylamino)-1,3,7-trihydropurine-2,6-dione > (5709) 8 > (5709) 4 > (5709) 3 > (5709) -2.197110414505 > (5709) -2.07325839996338 > (5709) 3 > (5709) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.6600 -0.2400 0.0000 N 0 0 0 0 0 0 -1.6600 -1.2000 0.0000 C 0 0 0 0 0 0 -0.8300 -1.6800 0.0000 N 0 0 0 0 0 0 0.0000 -1.2000 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 1.2000 0.0000 O 0 0 0 0 0 0 0.8300 0.2400 0.0000 N 0 0 0 0 0 0 1.6600 -0.2400 0.0000 C 0 0 0 0 0 0 1.6600 -1.2000 0.0000 N 0 0 0 0 0 0 2.5000 0.2400 0.0000 S 0 0 0 0 0 0 0.8300 1.2000 0.0000 C 0 0 0 0 0 0 1.6600 1.6800 0.0000 C 0 0 0 0 0 0 2.5000 1.2000 0.0000 O 0 0 0 0 0 0 1.6600 2.6400 0.0000 C 0 0 0 0 0 0 -0.8300 -2.6400 0.0000 C 0 0 0 0 0 0 -2.5000 -1.6800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 17 2 0 3 4 1 0 3 16 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > (5710) L216518 > (5710) C9H10N4O3S > (5710) 254.269561767578 > (5710) > (5710) 72 > (5710) F > (5710) 5 > (5710) MyriaScreenII > (5710) http://myriascreen.com/ > (5710) [nH]1c(n(c2c(c1=O)n(c(n2)S)CC(=O)C)C)=O > (5710) 3-methyl-7-(2-oxopropyl)-8-sulfanyl-1,3,7-trihydropurine-2,6-dione > (5710) 7 > (5710) 4 > (5710) 3 > (5710) -2.54675030708313 > (5710) -1.42729949951172 > (5710) 3 > (5710) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -3.2500 0.4700 0.0000 N 0 0 0 0 0 0 -3.2500 -0.4700 0.0000 C 0 0 0 0 0 0 -2.4400 -0.9400 0.0000 N 0 0 0 0 0 0 -1.6200 -0.4700 0.0000 C 0 0 0 0 0 0 -1.6200 0.4700 0.0000 C 0 0 0 0 0 0 -2.4400 0.9400 0.0000 C 0 0 0 0 0 0 -2.4400 1.8700 0.0000 O 0 0 0 0 0 0 -0.8100 0.9400 0.0000 N 0 0 0 0 0 0 0.0000 0.4700 0.0000 C 0 0 0 0 0 0 0.0000 -0.4700 0.0000 N 0 0 0 0 0 0 0.8100 0.9400 0.0000 N 0 0 0 0 0 0 1.6200 0.4700 0.0000 C 0 0 0 0 0 0 2.4400 0.9400 0.0000 C 0 0 0 0 0 0 3.2500 0.4700 0.0000 O 0 0 0 0 0 0 4.0600 0.9400 0.0000 C 0 0 0 0 0 0 4.0600 1.8800 0.0000 C 0 0 0 0 0 0 2.4400 1.8800 0.0000 C 0 0 0 0 0 0 -0.8100 1.8700 0.0000 C 0 0 0 0 0 0 -2.4400 -1.8800 0.0000 C 0 0 0 0 0 0 -4.0600 -0.9400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 18 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (5711) L216585 > (5711) C12H13N5O3 > (5711) 275.267120361328 > (5711) > (5711) 72 > (5711) G > (5711) 5 > (5711) MyriaScreenII > (5711) http://myriascreen.com/ > (5711) [nH]1c(n(c2c(c1=O)n(c(n2)NCc1occc1)C)C)=O > (5711) 8-[(2-furylmethyl)amino]-3,7-dimethyl-1,3,7-trihydropurine-2,6-dione > (5711) 8 > (5711) 4 > (5711) 2 > (5711) -3.06429481506348 > (5711) 4.41047304775566E-04 > (5711) 3 > (5711) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.5200 -1.2100 0.0000 N 0 0 0 0 0 0 -2.5200 -2.1900 0.0000 C 0 0 0 0 0 0 -1.6800 -2.6700 0.0000 N 0 0 0 0 0 0 -0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 O 0 0 0 0 0 0 0.0000 -0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -2.1900 0.0000 N 0 0 0 0 0 0 1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 C 0 0 0 0 0 0 0.8400 1.7000 0.0000 O 0 0 0 0 0 0 1.6800 2.1900 0.0000 C 0 0 0 0 0 0 2.5200 1.7000 0.0000 C 0 0 0 0 0 0 3.3700 2.1900 0.0000 C 0 0 0 0 0 0 3.3700 3.1600 0.0000 C 0 0 0 0 0 0 2.5200 3.6400 0.0000 C 0 0 0 0 0 0 1.6800 3.1600 0.0000 C 0 0 0 0 0 0 -1.6800 -3.6400 0.0000 C 0 0 0 0 0 0 -3.3700 -2.6700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 13 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (5712) L216984 > (5712) C15H17N5O3 > (5712) 315.331878662109 > (5712) > (5712) 72 > (5712) H > (5712) 5 > (5712) MyriaScreenII > (5712) http://myriascreen.com/ > (5712) [nH]1c(n(c2c(c1=O)n(c(n2)NC)CCOc1ccccc1)C)=O > (5712) 3-methyl-8-(methylamino)-7-(2-phenoxyethyl)-1,3,7-trihydropurine-2,6-dione > (5712) 8 > (5712) 4 > (5712) 3 > (5712) -3.60783672332764 > (5712) 1.03452742099762 > (5712) 3 > (5712) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.5300 -1.2200 0.0000 N 0 0 0 0 0 0 -2.5300 -2.1900 0.0000 C 0 0 0 0 0 0 -1.6800 -2.6800 0.0000 N 0 0 0 0 0 0 -0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2200 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 O 0 0 0 0 0 0 0.0000 -0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 -2.1900 0.0000 N 0 0 0 0 0 0 1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 C 0 0 0 0 0 0 0.8400 1.7000 0.0000 O 0 0 0 0 0 0 1.6900 2.1900 0.0000 C 0 0 0 0 0 0 2.5300 1.7000 0.0000 C 0 0 0 0 0 0 3.3700 2.1900 0.0000 C 0 0 0 0 0 0 3.3700 3.1600 0.0000 C 0 0 0 0 0 0 2.5300 3.6500 0.0000 C 0 0 0 0 0 0 1.6900 3.1600 0.0000 C 0 0 0 0 0 0 -1.6800 -3.6500 0.0000 C 0 0 0 0 0 0 -3.3700 -2.6800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 23 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (5713) L216992 > (5713) C16H19N5O3 > (5713) 329.358764648438 > (5713) > (5713) 72 > (5713) A > (5713) 6 > (5713) MyriaScreenII > (5713) http://myriascreen.com/ > (5713) [nH]1c(n(c2c(c1=O)n(c(n2)N(C)C)CCOc1ccccc1)C)=O > (5713) 8-(dimethylamino)-3-methyl-7-(2-phenoxyethyl)-1,3,7-trihydropurine-2,6-dione > (5713) 8 > (5713) 4 > (5713) 3 > (5713) -3.9586935043335 > (5713) 1.60438668727875 > (5713) 3 > (5713) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.5300 -1.2200 0.0000 N 0 0 0 0 0 0 -2.5300 -2.1900 0.0000 C 0 0 0 0 0 0 -1.6800 -2.6700 0.0000 N 0 0 0 0 0 0 -0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2200 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 O 0 0 0 0 0 0 0.0000 -0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 -2.1900 0.0000 N 0 0 0 0 0 0 1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 3.3600 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 C 0 0 0 0 0 0 0.8400 1.7000 0.0000 O 0 0 0 0 0 0 1.6800 2.1900 0.0000 C 0 0 0 0 0 0 2.5300 1.7000 0.0000 C 0 0 0 0 0 0 3.3700 2.1900 0.0000 C 0 0 0 0 0 0 3.3700 3.1600 0.0000 C 0 0 0 0 0 0 2.5300 3.6500 0.0000 C 0 0 0 0 0 0 1.6800 3.1600 0.0000 C 0 0 0 0 0 0 -1.6800 -3.6500 0.0000 C 0 0 0 0 0 0 -3.3700 -2.6700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 23 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (5714) L217018 > (5714) C16H19N5O3 > (5714) 329.358764648438 > (5714) > (5714) 72 > (5714) B > (5714) 6 > (5714) MyriaScreenII > (5714) http://myriascreen.com/ > (5714) [nH]1c(n(c2c(c1=O)n(c(n2)NCC)CCOc1ccccc1)C)=O > (5714) 8-(ethylamino)-3-methyl-7-(2-phenoxyethyl)-1,3,7-trihydropurine-2,6-dione > (5714) 8 > (5714) 4 > (5714) 4 > (5714) -3.83859515190125 > (5714) 1.53136241436005 > (5714) 3 > (5714) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -3.3700 -0.2400 0.0000 N 0 0 0 0 0 0 -3.3700 -1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 -1.7000 0.0000 N 0 0 0 0 0 0 -1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 1.2100 0.0000 O 0 0 0 0 0 0 -0.8400 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2100 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 2.5200 -1.7000 0.0000 C 0 0 0 0 0 0 3.3700 -1.2100 0.0000 C 0 0 0 0 0 0 3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 2.5200 0.2400 0.0000 C 0 0 0 0 0 0 4.2100 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 0.0000 2.6700 0.0000 O 0 0 0 0 0 0 -2.5200 -2.6700 0.0000 C 0 0 0 0 0 0 -4.2100 -1.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 19 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 19 20 1 0 20 21 1 0 M END > (5715) L217093 > (5715) C15H17N5O3 > (5715) 315.331878662109 > (5715) > (5715) 72 > (5715) C > (5715) 6 > (5715) MyriaScreenII > (5715) http://myriascreen.com/ > (5715) [nH]1c(n(c2c(c1=O)n(c(n2)Nc1ccc(cc1)C)CCO)C)=O > (5715) 7-(2-hydroxyethyl)-3-methyl-8-[(4-methylphenyl)amino]-1,3,7-trihydropurine-2,6 -dione > (5715) 8 > (5715) 4 > (5715) 3 > (5715) -3.27734017372131 > (5715) 0.119574382901192 > (5715) 3 > (5715) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.6800 0.3700 0.0000 C 0 0 0 0 0 0 -1.6800 -0.6000 0.0000 C 0 0 0 0 0 0 -0.8400 -1.0800 0.0000 N 0 0 0 0 0 0 0.0000 -0.6000 0.0000 C 0 0 0 0 0 0 0.0000 0.3700 0.0000 N 0 0 0 0 0 0 0.4800 1.2100 0.0000 C 0 0 0 0 0 0 1.4500 1.2100 0.0000 C 0 0 0 0 0 0 1.9400 2.0500 0.0000 C 0 0 0 0 0 0 0.8400 -1.0800 0.0000 S 0 0 0 0 0 0 1.6800 -0.6000 0.0000 C 0 0 0 0 0 0 2.5100 -1.0800 0.0000 C 0 0 0 0 0 0 3.3500 -0.6000 0.0000 C 0 0 0 0 0 0 4.1900 -1.0800 0.0000 O 0 0 0 0 0 0 2.5100 -2.0500 0.0000 O 0 0 0 0 0 0 -2.5100 -1.0800 0.0000 N 0 0 0 0 0 0 -3.3500 -0.6000 0.0000 C 0 0 0 0 0 0 -3.3500 0.3700 0.0000 N 0 0 0 0 0 0 -2.5100 0.8600 0.0000 C 0 0 0 0 0 0 -2.5100 1.8200 0.0000 O 0 0 0 0 0 0 -4.1900 -1.0800 0.0000 O 0 0 0 0 0 0 -2.5100 -2.0500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 15 16 1 0 15 21 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 M END > (5716) L217425 > (5716) C12H16N4O4S > (5716) 312.349609375 > (5716) > (5716) 72 > (5716) D > (5716) 6 > (5716) MyriaScreenII > (5716) http://myriascreen.com/ > (5716) c12c(nc(n2CC=C)SCC(CO)O)n(c([nH]c1=O)=O)C > (5716) 8-(2,3-dihydroxypropylthio)-3-methyl-7-prop-2-enyl-1,3,7-trihydropurine-2,6-di one > (5716) 8 > (5716) 4 > (5716) 8 > (5716) -2.95144653320313 > (5716) -0.682983577251434 > (5716) 4 > (5716) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.0100 -0.0500 0.0000 C 0 0 0 0 0 0 -2.0100 -1.0200 0.0000 C 0 0 0 0 0 0 -1.1700 -1.5100 0.0000 N 0 0 0 0 0 0 -0.3300 -1.0200 0.0000 C 0 0 0 0 0 0 -0.3300 -0.0500 0.0000 N 0 0 0 0 0 0 0.1600 0.7900 0.0000 C 0 0 0 0 0 0 1.1300 0.7900 0.0000 C 0 0 0 0 0 0 1.6200 1.6400 0.0000 C 0 0 0 0 0 0 2.5900 1.6400 0.0000 C 0 0 0 0 0 0 3.0800 2.4800 0.0000 C 0 0 0 0 0 0 4.0500 2.4800 0.0000 C 0 0 0 0 0 0 4.5400 1.6400 0.0000 C 0 0 0 0 0 0 4.0500 0.7900 0.0000 C 0 0 0 0 0 0 3.0800 0.7900 0.0000 C 0 0 0 0 0 0 0.5200 -1.5100 0.0000 N 0 0 0 0 0 0 1.3600 -1.0200 0.0000 C 0 0 0 0 0 0 -2.8500 -1.5100 0.0000 N 0 0 0 0 0 0 -3.6900 -1.0200 0.0000 C 0 0 0 0 0 0 -3.6900 -0.0500 0.0000 N 0 0 0 0 0 0 -2.8500 0.4400 0.0000 C 0 0 0 0 0 0 -2.8500 1.4100 0.0000 O 0 0 0 0 0 0 -4.5400 0.4400 0.0000 C 0 0 0 0 0 0 -4.5400 -1.5100 0.0000 O 0 0 0 0 0 0 -2.8500 -2.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 17 18 1 0 17 24 1 0 18 19 1 0 18 23 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (5717) L217468 > (5717) C17H21N5O2 > (5717) 327.38623046875 > (5717) > (5717) 72 > (5717) E > (5717) 6 > (5717) MyriaScreenII > (5717) http://myriascreen.com/ > (5717) c12c(nc(n2CCCc2ccccc2)NC)n(c(n(c1=O)C)=O)C > (5717) 1,3-dimethyl-8-(methylamino)-7-(3-phenylpropyl)-1,3,7-trihydropurine-2,6-dione > (5717) 7 > (5717) 4 > (5717) 3 > (5717) -4.20181560516357 > (5717) 2.29844808578491 > (5717) 2 > (5717) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.6800 0.3700 0.0000 C 0 0 0 0 0 0 -1.6800 -0.6000 0.0000 C 0 0 0 0 0 0 -0.8400 -1.0800 0.0000 N 0 0 0 0 0 0 0.0000 -0.6000 0.0000 C 0 0 0 0 0 0 0.0000 0.3700 0.0000 N 0 0 0 0 0 0 0.4800 1.2100 0.0000 C 0 0 0 0 0 0 1.4500 1.2100 0.0000 C 0 0 0 0 0 0 1.9400 2.0500 0.0000 C 0 0 0 0 0 0 1.9400 0.3700 0.0000 C 0 0 0 0 0 0 0.8400 -1.0800 0.0000 N 0 0 0 0 0 0 0.8400 -2.0500 0.0000 C 0 0 0 0 0 0 1.6800 -2.5400 0.0000 C 0 0 0 0 0 0 1.6800 -3.5000 0.0000 N 0 0 0 0 0 0 2.5200 -3.9900 0.0000 C 0 0 0 0 0 0 0.8400 -3.9900 0.0000 C 0 0 0 0 0 0 -2.5200 -1.0800 0.0000 N 0 0 0 0 0 0 -3.3600 -0.6000 0.0000 C 0 0 0 0 0 0 -3.3600 0.3700 0.0000 N 0 0 0 0 0 0 -2.5200 0.8600 0.0000 C 0 0 0 0 0 0 -2.5200 1.8300 0.0000 O 0 0 0 0 0 0 -4.2000 -1.0800 0.0000 O 0 0 0 0 0 0 -2.5200 -2.0500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 16 17 1 0 16 22 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 M END > (5718) L217506 > (5718) C14H22N6O2 > (5718) 306.367919921875 > (5718) > (5718) 72 > (5718) F > (5718) 6 > (5718) MyriaScreenII > (5718) http://myriascreen.com/ > (5718) c12c(nc(n2CC(=C)C)NCCN(C)C)n(c([nH]c1=O)=O)C > (5718) 8-{[2-(dimethylamino)ethyl]amino}-3-methyl-7-(2-methylprop-2-enyl)-1,3,7-trihy dropurine-2,6-dione > (5718) 8 > (5718) 4 > (5718) 4 > (5718) -3.34391903877258 > (5718) 6.70290440320969E-02 > (5718) 2 > (5718) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.2700 0.3700 0.0000 C 0 0 0 0 0 0 -1.2700 -0.5900 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0700 0.0000 N 0 0 0 0 0 0 0.4000 -0.5900 0.0000 C 0 0 0 0 0 0 0.4000 0.3700 0.0000 N 0 0 0 0 0 0 0.8800 1.2000 0.0000 C 0 0 0 0 0 0 1.8400 1.2000 0.0000 C 0 0 0 0 0 0 2.3300 2.0400 0.0000 O 0 0 0 0 0 0 3.2900 2.0400 0.0000 C 0 0 0 0 0 0 3.7700 1.2000 0.0000 C 0 0 0 0 0 0 1.2300 -1.0700 0.0000 S 0 0 0 0 0 0 -2.1000 -1.0700 0.0000 N 0 0 0 0 0 0 -2.9400 -0.5900 0.0000 C 0 0 0 0 0 0 -2.9400 0.3700 0.0000 N 0 0 0 0 0 0 -2.1000 0.8500 0.0000 C 0 0 0 0 0 0 -2.1000 1.8100 0.0000 O 0 0 0 0 0 0 -3.7700 -1.0700 0.0000 O 0 0 0 0 0 0 -2.1000 -2.0400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 12 13 1 0 12 18 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 M END > (5719) L217530 > (5719) C10H14N4O3S > (5719) 270.312316894531 > (5719) > (5719) 72 > (5719) G > (5719) 6 > (5719) MyriaScreenII > (5719) http://myriascreen.com/ > (5719) c12c(nc(n2CCOCC)S)n(c([nH]c1=O)=O)C > (5719) 7-(2-ethoxyethyl)-3-methyl-8-sulfanyl-1,3,7-trihydropurine-2,6-dione > (5719) 7 > (5719) 4 > (5719) 5 > (5719) -2.93934798240662 > (5719) -0.464292049407959 > (5719) 3 > (5719) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 N 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.8300 -0.9600 0.0000 N 0 0 0 0 0 0 1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 2.5000 -0.9600 0.0000 C 0 0 0 0 0 0 3.3300 -0.4800 0.0000 C 0 0 0 0 0 0 4.1600 -0.9600 0.0000 O 0 0 0 0 0 0 -2.5000 -0.9600 0.0000 N 0 0 0 0 0 0 -3.3300 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3300 0.4800 0.0000 N 0 0 0 0 0 0 -2.5000 0.9600 0.0000 C 0 0 0 0 0 0 -2.5000 1.9200 0.0000 O 0 0 0 0 0 0 -4.1600 -0.9600 0.0000 O 0 0 0 0 0 0 -2.5000 -1.9200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 M END > (5720) L217557 > (5720) C9H13N5O3 > (5720) 239.234115600586 > (5720) > (5720) 72 > (5720) H > (5720) 6 > (5720) MyriaScreenII > (5720) http://myriascreen.com/ > (5720) c12c(nc([nH]2)NCCCO)n(c([nH]c1=O)=O)C > (5720) 8-[(3-hydroxypropyl)amino]-3-methyl-1,3,7-trihydropurine-2,6-dione > (5720) 8 > (5720) 4 > (5720) 4 > (5720) -2.11322212219238 > (5720) -2.01429796218872 > (5720) 3 > (5720) 4 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 2.2600 -0.0800 0.0000 C 0 0 0 0 0 0 3.2500 -0.0800 0.0000 C 0 0 0 0 0 0 3.7500 0.7900 0.0000 C 0 0 0 0 0 0 4.7500 0.7900 0.0000 C 0 0 0 0 0 0 5.2500 1.6600 0.0000 C 0 0 0 0 0 0 4.7500 2.5200 0.0000 C 0 0 0 0 0 0 3.7300 2.5200 0.0000 C 0 0 0 0 0 0 3.2500 1.6600 0.0000 C 0 0 0 0 0 0 3.7500 -0.9400 0.0000 C 0 0 0 0 0 0 3.3500 -1.8600 0.0000 C 0 0 0 0 0 0 4.0900 -2.5200 0.0000 C 0 0 0 0 0 0 4.9600 -2.0200 0.0000 C 0 0 0 0 0 0 4.7500 -1.0400 0.0000 C 0 0 0 0 0 0 1.7600 -0.9400 0.0000 O 0 0 0 0 0 0 1.7500 0.7800 0.0000 N 0 0 0 0 0 0 0.7500 0.7800 0.0000 C 0 0 0 0 0 0 0.2500 -0.0800 0.0000 C 0 0 0 0 0 0 -0.7500 -0.0800 0.0000 C 0 0 0 0 0 0 -1.2400 0.7800 0.0000 C 0 0 0 0 0 0 -0.7500 1.6400 0.0000 C 0 0 0 0 0 0 0.2500 1.6600 0.0000 C 0 0 0 0 0 0 -2.2400 0.7800 0.0000 N 0 0 0 0 0 0 -2.7500 1.6400 0.0000 C 0 0 0 0 0 0 -3.7500 1.6400 0.0000 C 0 0 0 0 0 0 -4.2500 0.7700 0.0000 C 0 0 0 0 0 0 -5.2500 0.7700 0.0000 C 0 0 0 0 0 0 -2.2500 2.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 15 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 23 24 1 0 23 27 2 0 24 25 1 0 25 26 1 0 M END > (5721) ST016914 > (5721) C23H28N2O2 > (5721) 364.487609863281 > (5721) > (5721) 72 > (5721) A > (5721) 7 > (5721) MyriaScreenII > (5721) http://myriascreen.com/ > (5721) C(Nc1ccc(NC(=O)CCC)cc1)(C(c1ccccc1)C1CCCC1)=O > (5721) N-[4-(2-cyclopentyl-2-phenylacetylamino)phenyl]butanamide > (5721) 4 > (5721) 3 > (5721) 4 > (5721) -5.63052606582642 > (5721) 6.74561500549316 > (5721) 2 > (5721) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 0.8500 -0.2500 0.0000 C 0 0 0 0 0 0 -0.0100 0.2500 0.0000 C 0 0 0 0 0 0 -0.8800 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8800 -1.2600 0.0000 C 0 0 0 0 0 0 -1.7400 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6100 -1.2600 0.0000 C 0 0 0 0 0 0 -2.6100 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7400 0.2500 0.0000 C 0 0 0 0 0 0 -1.7400 1.2600 0.0000 O 0 0 0 0 0 0 -3.4700 -1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.2600 0.0000 C 0 0 0 0 0 0 -5.1900 -1.7500 0.0000 C 0 0 0 0 0 0 -5.1900 -2.7600 0.0000 C 0 0 0 0 0 0 -4.3100 -3.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -2.7500 0.0000 C 0 0 0 0 0 0 -0.0100 -1.7500 0.0000 N 0 0 0 0 0 0 0.8500 -1.2600 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.0100 1.2600 0.0000 C 0 0 0 0 0 0 0.8500 1.7600 0.0000 C 0 0 0 0 0 0 0.8500 2.7600 0.0000 C 0 0 0 0 0 0 -0.0100 3.2500 0.0000 C 0 0 0 0 0 0 -0.8800 2.7600 0.0000 C 0 0 0 0 0 0 -0.8800 1.7600 0.0000 C 0 0 0 0 0 0 1.7200 3.2500 0.0000 Cl 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.2600 0.0000 O 0 0 0 0 0 0 2.5900 -0.2400 0.0000 O 0 0 0 0 0 0 3.4600 0.2700 0.0000 C 0 0 0 0 0 0 4.3200 -0.2300 0.0000 C 0 0 0 0 0 0 5.1900 0.2700 0.0000 C 0 0 0 0 0 0 4.3200 -1.2300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 26 1 0 2 3 1 0 2 19 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 16 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 17 18 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 21 25 1 0 22 23 1 0 23 24 2 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 M END > (5722) ST016969 > (5722) C27H28ClNO3 > (5722) 449.976959228516 > (5722) > (5722) 72 > (5722) B > (5722) 7 > (5722) MyriaScreenII > (5722) http://myriascreen.com/ > (5722) C=1(C(C=2C(CC(CC2NC1C)c1ccccc1)=O)c1cc(Cl)ccc1)C(OCC(C)C)=O > (5722) 2-methylpropyl 4-(3-chlorophenyl)-2-methyl-5-oxo-7-phenyl-1,4,6,7,8-pentahydro quinoline-3-carboxylate > (5722) 4 > (5722) 3 > (5722) 5 > (5722) -6.36121940612793 > (5722) 7.65266227722168 > (5722) 3 > (5722) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 -1.2600 -1.3100 0.0000 C 0 0 0 0 0 0 -1.2600 -2.3100 0.0000 C 0 0 0 0 0 0 -0.3700 -2.8200 0.0000 C 0 0 0 0 0 0 -2.1100 -2.8200 0.0000 N 0 0 0 0 0 0 -2.9800 -2.3100 0.0000 C 0 0 0 0 0 0 -2.9800 -1.3100 0.0000 C 0 0 0 0 0 0 -2.1100 -0.8100 0.0000 C 0 0 0 0 0 0 -2.1100 0.1900 0.0000 C 0 0 0 0 0 0 -2.9600 0.7000 0.0000 C 0 0 0 0 0 0 -2.9600 1.7100 0.0000 C 0 0 0 0 0 0 -2.1100 2.1900 0.0000 C 0 0 0 0 0 0 -1.2400 1.7100 0.0000 C 0 0 0 0 0 0 -1.2400 0.7000 0.0000 C 0 0 0 0 0 0 -2.1100 3.1900 0.0000 Cl 0 0 0 0 0 0 -3.8300 -0.8100 0.0000 C 0 0 0 0 0 0 -4.7100 -1.3100 0.0000 C 0 0 0 0 0 0 -4.7100 -2.3100 0.0000 C 0 0 0 0 0 0 -3.8300 -2.8200 0.0000 C 0 0 0 0 0 0 -5.2100 -3.1900 0.0000 C 0 0 0 0 0 0 -5.6800 -2.5800 0.0000 C 0 0 0 0 0 0 -3.8300 0.1900 0.0000 O 0 0 0 0 0 0 -0.3700 -0.8000 0.0000 C 0 0 0 0 0 0 0.4900 -1.3200 0.0000 O 0 0 0 0 0 0 -0.3600 0.1900 0.0000 O 0 0 0 0 0 0 0.5000 0.6900 0.0000 C 0 0 0 0 0 0 1.3700 0.2000 0.0000 C 0 0 0 0 0 0 1.3700 -0.8000 0.0000 C 0 0 0 0 0 0 2.2400 -1.2800 0.0000 C 0 0 0 0 0 0 3.1000 -0.7800 0.0000 C 0 0 0 0 0 0 3.0800 0.2200 0.0000 C 0 0 0 0 0 0 2.2100 0.7100 0.0000 C 0 0 0 0 0 0 3.9600 -1.2600 0.0000 O 0 0 0 0 0 0 3.9800 -2.2700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 22 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 18 1 0 6 7 1 0 6 15 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 31 2 0 27 28 2 0 28 29 1 0 29 30 2 0 29 32 1 0 30 31 1 0 32 33 1 0 M END > (5723) ST016987 > (5723) C27H28ClNO4 > (5723) 465.976348876953 > (5723) > (5723) 72 > (5723) C > (5723) 7 > (5723) MyriaScreenII > (5723) http://myriascreen.com/ > (5723) C1(=C(NC2=C(C1c1ccc(cc1)Cl)C(CC(C)(C)C2)=O)C)C(OCc1ccc(cc1)OC)=O > (5723) (4-methoxyphenyl)methyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pen tahydroquinoline-3-carboxylate > (5723) 5 > (5723) 3 > (5723) 3 > (5723) -6.22471237182617 > (5723) 7.0879693031311 > (5723) 4 > (5723) 1 $$$$ 12131116032D http://www.chemnavigator.com 35 38 0 0 0 0 0 0 0 0999 V2000 0.8100 -0.6400 0.0000 C 0 0 0 0 0 0 -0.0400 -0.1400 0.0000 C 0 0 0 0 0 0 -0.8800 -0.6400 0.0000 C 0 0 0 0 0 0 -0.8800 -1.6100 0.0000 C 0 0 0 0 0 0 -1.7100 -2.1000 0.0000 C 0 0 0 0 0 0 -2.5600 -1.6100 0.0000 C 0 0 0 0 0 0 -2.5600 -0.6400 0.0000 C 0 0 0 0 0 0 -1.7100 -0.1400 0.0000 C 0 0 0 0 0 0 -1.7100 0.8300 0.0000 O 0 0 0 0 0 0 -3.3900 -2.1000 0.0000 C 0 0 0 0 0 0 -4.2400 -1.6100 0.0000 C 0 0 0 0 0 0 -5.0900 -2.1000 0.0000 C 0 0 0 0 0 0 -5.0800 -3.0800 0.0000 C 0 0 0 0 0 0 -4.2300 -3.5700 0.0000 C 0 0 0 0 0 0 -3.3900 -3.0700 0.0000 C 0 0 0 0 0 0 -5.9500 -3.5700 0.0000 Cl 0 0 0 0 0 0 -0.0400 -2.1000 0.0000 N 0 0 0 0 0 0 0.8100 -1.6100 0.0000 C 0 0 0 0 0 0 1.6700 -2.1100 0.0000 C 0 0 0 0 0 0 -0.0400 1.6200 0.0000 C 0 0 0 0 0 0 0.8100 2.1200 0.0000 C 0 0 0 0 0 0 0.8100 3.0900 0.0000 C 0 0 0 0 0 0 -0.0400 3.5700 0.0000 C 0 0 0 0 0 0 -0.8900 3.0900 0.0000 C 0 0 0 0 0 0 -0.8900 2.1200 0.0000 C 0 0 0 0 0 0 1.6500 1.6300 0.0000 O 0 0 0 0 0 0 2.5100 2.1200 0.0000 C 0 0 0 0 0 0 3.3800 1.6400 0.0000 C 0 0 0 0 0 0 1.6700 -0.1400 0.0000 C 0 0 0 0 0 0 2.5100 -0.6200 0.0000 O 0 0 0 0 0 0 3.3500 -0.1400 0.0000 C 0 0 0 0 0 0 4.2300 -0.6400 0.0000 C 0 0 0 0 0 0 5.0900 -0.1400 0.0000 O 0 0 0 0 0 0 5.9500 -0.6400 0.0000 C 0 0 0 0 0 0 1.6700 0.8300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 29 1 0 2 3 1 0 2 20 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 17 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 1 0 18 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 26 1 0 22 23 2 0 23 24 1 0 24 25 2 0 26 27 1 0 27 28 1 0 29 30 1 0 29 35 2 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 M END > (5724) ST017008 > (5724) C28H30ClNO5 > (5724) 496.002655029297 > (5724) > (5724) 72 > (5724) D > (5724) 7 > (5724) MyriaScreenII > (5724) http://myriascreen.com/ > (5724) C=1(C(C=2C(CC(CC2NC1C)c1ccc(cc1)Cl)=O)c1c(OCC)cccc1)C(=O)OCCOC > (5724) 2-methoxyethyl 7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carboxylate > (5724) 6 > (5724) 3 > (5724) 8 > (5724) -6.22466039657593 > (5724) 6.64660596847534 > (5724) 5 > (5724) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 0.8100 -1.3500 0.0000 C 0 0 0 0 0 0 1.6500 -0.8700 0.0000 C 0 0 0 0 0 0 2.4900 -1.3500 0.0000 C 0 0 0 0 0 0 2.4900 -2.3400 0.0000 C 0 0 0 0 0 0 3.3500 -2.8400 0.0000 C 0 0 0 0 0 0 1.6500 -2.8200 0.0000 N 0 0 0 0 0 0 0.8100 -2.3400 0.0000 C 0 0 0 0 0 0 -0.0400 -2.8200 0.0000 C 0 0 0 0 0 0 -0.8800 -2.3400 0.0000 C 0 0 0 0 0 0 -0.8800 -1.3500 0.0000 C 0 0 0 0 0 0 -0.0400 -0.8700 0.0000 C 0 0 0 0 0 0 -0.0400 0.1200 0.0000 O 0 0 0 0 0 0 -1.7300 -2.8200 0.0000 C 0 0 0 0 0 0 -2.5600 -2.3400 0.0000 C 0 0 0 0 0 0 -3.4100 -2.8200 0.0000 C 0 0 0 0 0 0 -3.3900 -3.8000 0.0000 C 0 0 0 0 0 0 -2.5500 -4.2700 0.0000 C 0 0 0 0 0 0 -1.7200 -3.8000 0.0000 C 0 0 0 0 0 0 -4.2400 -4.2900 0.0000 Cl 0 0 0 0 0 0 3.3700 -0.8500 0.0000 C 0 0 0 0 0 0 4.2400 -0.3700 0.0000 N 0 0 0 0 0 0 1.6700 0.8400 0.0000 C 0 0 0 0 0 0 2.5100 1.3300 0.0000 C 0 0 0 0 0 0 2.5100 2.3100 0.0000 C 0 0 0 0 0 0 1.6700 2.7900 0.0000 C 0 0 0 0 0 0 0.8200 2.3100 0.0000 C 0 0 0 0 0 0 0.8200 1.3300 0.0000 C 0 0 0 0 0 0 -0.0400 2.8100 0.0000 O 0 0 0 0 0 0 -0.0400 3.8100 0.0000 C 0 0 0 0 0 0 1.6800 3.7900 0.0000 O 0 0 0 0 0 0 2.5300 4.2900 0.0000 C 0 0 0 0 0 0 3.3700 0.8400 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 11 1 0 2 3 1 0 2 22 1 0 3 4 2 0 3 20 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 20 21 3 0 22 23 2 0 22 27 1 0 23 24 1 0 23 32 1 0 24 25 2 0 25 26 1 0 25 30 1 0 26 27 2 0 26 28 1 0 28 29 1 0 30 31 1 0 M END > (5725) ST017045 > (5725) C25H22BrClN2O3 > (5725) 513.818054199219 > (5725) > (5725) 72 > (5725) E > (5725) 7 > (5725) MyriaScreenII > (5725) http://myriascreen.com/ > (5725) C=12C(C(C#N)=C(NC1CC(CC2=O)c1ccc(cc1)Cl)C)c1c(cc(c(c1)OC)OC)Br > (5725) 4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-1,4,6,7,8-pe ntahydroquinoline-3-carbonitrile > (5725) 5 > (5725) 2 > (5725) 3 > (5725) -5.84733867645264 > (5725) 6.08437824249268 > (5725) 3 > (5725) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -0.8700 -2.2400 0.0000 C 0 0 0 0 0 0 -1.7200 -1.7400 0.0000 C 0 0 0 0 0 0 -1.7200 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2400 0.0000 C 0 0 0 0 0 0 -2.6000 0.7600 0.0000 C 0 0 0 0 0 0 -1.7200 1.2500 0.0000 C 0 0 0 0 0 0 -0.8400 0.7800 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -1.7300 2.2500 0.0000 O 0 0 0 0 0 0 -0.8700 2.7600 0.0000 C 0 0 0 0 0 0 -0.8800 3.7500 0.0000 C 0 0 0 0 0 0 -3.4500 1.2700 0.0000 O 0 0 0 0 0 0 -3.4500 2.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -2.2400 0.0000 N 0 0 0 0 0 0 -2.6000 -3.2300 0.0000 C 0 0 0 0 0 0 -3.4700 -3.7200 0.0000 O 0 0 0 0 0 0 -1.7200 -3.7400 0.0000 N 0 0 0 0 0 0 -0.8700 -3.2500 0.0000 C 0 0 0 0 0 0 0.0100 -3.7500 0.0000 C 0 0 0 0 0 0 0.0100 -1.7200 0.0000 C 0 0 0 0 0 0 0.8700 -2.2100 0.0000 O 0 0 0 0 0 0 1.7400 -1.7200 0.0000 C 0 0 0 0 0 0 2.6100 -2.2000 0.0000 C 0 0 0 0 0 0 3.4700 -1.6900 0.0000 Cl 0 0 0 0 0 0 -0.0100 -0.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 20 1 0 2 3 1 0 2 14 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 12 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 1 0 10 11 1 0 12 13 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 20 21 1 0 20 25 2 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (5726) ST017046 > (5726) C17H21ClN2O5 > (5726) 368.816925048828 > (5726) > (5726) 72 > (5726) F > (5726) 7 > (5726) MyriaScreenII > (5726) http://myriascreen.com/ > (5726) C=1(C(NC(NC1C)=O)c1cc(OC)c(cc1)OCC)C(=O)OCCCl > (5726) 2-chloroethyl 6-(4-ethoxy-3-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimi dine-5-carboxylate > (5726) 7 > (5726) 4 > (5726) 8 > (5726) -4.41256809234619 > (5726) 3.3963737487793 > (5726) 5 > (5726) 2 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 0 0 0 0 0 0999 V2000 0.8400 -2.5000 0.0000 C 0 0 0 0 0 0 0.8400 -3.5000 0.0000 C 0 0 0 0 0 0 -0.0200 -4.0000 0.0000 C 0 0 0 0 0 0 -0.8900 -3.5000 0.0000 C 0 0 0 0 0 0 -0.8900 -2.5000 0.0000 C 0 0 0 0 0 0 -0.0200 -1.9900 0.0000 C 0 0 0 0 0 0 -0.0200 -0.9900 0.0000 O 0 0 0 0 0 0 -1.7500 -4.0000 0.0000 C 0 0 0 0 0 0 -1.7500 -4.9900 0.0000 C 0 0 0 0 0 0 -2.6100 -5.5000 0.0000 C 0 0 0 0 0 0 -3.4700 -5.0100 0.0000 C 0 0 0 0 0 0 -3.4700 -4.0000 0.0000 C 0 0 0 0 0 0 -2.6300 -3.5000 0.0000 C 0 0 0 0 0 0 -4.3400 -5.5000 0.0000 Cl 0 0 0 0 0 0 1.7100 -4.0000 0.0000 N 0 0 0 0 0 0 2.5800 -3.5000 0.0000 C 0 0 0 0 0 0 2.5800 -2.5000 0.0000 C 0 0 0 0 0 0 1.7100 -1.9900 0.0000 C 0 0 0 0 0 0 1.7100 -0.9900 0.0000 C 0 0 0 0 0 0 2.5800 -0.4900 0.0000 C 0 0 0 0 0 0 2.5800 0.5000 0.0000 C 0 0 0 0 0 0 1.7100 1.0100 0.0000 C 0 0 0 0 0 0 0.8400 0.5000 0.0000 C 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 1.7100 2.0100 0.0000 O 0 0 0 0 0 0 2.5700 2.5000 0.0000 C 0 0 0 0 0 0 2.5700 3.5100 0.0000 C 0 0 0 0 0 0 1.7200 4.0100 0.0000 C 0 0 0 0 0 0 1.7100 4.9800 0.0000 C 0 0 0 0 0 0 2.5800 5.5000 0.0000 C 0 0 0 0 0 0 3.4500 4.9800 0.0000 C 0 0 0 0 0 0 3.4400 4.0100 0.0000 C 0 0 0 0 0 0 3.4500 -1.9900 0.0000 C 0 0 0 0 0 0 4.3400 -1.4800 0.0000 N 0 0 0 0 0 0 3.4500 -4.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 15 16 1 0 16 17 2 0 16 35 1 0 17 18 1 0 17 33 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 1 0 26 27 1 0 27 28 1 0 27 32 2 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 33 34 3 0 M END > (5727) ST017061 > (5727) C30H25ClN2O2 > (5727) 480.993469238281 > (5727) > (5727) 72 > (5727) G > (5727) 7 > (5727) MyriaScreenII > (5727) http://myriascreen.com/ > (5727) C12=C(NC(=C(C1c1ccc(OCc3ccccc3)cc1)C#N)C)CC(CC2=O)c1ccc(cc1)Cl > (5727) 7-(4-chlorophenyl)-2-methyl-5-oxo-4-[4-(phenylmethoxy)phenyl]-1,4,6,7,8-pentah ydroquinoline-3-carbonitrile > (5727) 4 > (5727) 3 > (5727) 1 > (5727) -6.57708692550659 > (5727) 7.82200241088867 > (5727) 2 > (5727) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.9800 0.0000 C 0 0 0 0 0 0 -1.3000 -1.9900 0.0000 C 0 0 0 0 0 0 -0.4200 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1500 -2.4800 0.0000 N 0 0 0 0 0 0 -3.0300 -1.9800 0.0000 C 0 0 0 0 0 0 -3.0300 -0.9800 0.0000 C 0 0 0 0 0 0 -2.1500 -0.4800 0.0000 C 0 0 0 0 0 0 -2.1500 0.5100 0.0000 C 0 0 0 0 0 0 -3.0300 1.0100 0.0000 C 0 0 0 0 0 0 -3.0300 2.0000 0.0000 C 0 0 0 0 0 0 -2.1500 2.5000 0.0000 C 0 0 0 0 0 0 -1.2800 2.0200 0.0000 C 0 0 0 0 0 0 -1.2800 1.0100 0.0000 C 0 0 0 0 0 0 -3.8800 0.5100 0.0000 Br 0 0 0 0 0 0 -3.9100 -2.4600 0.0000 O 0 0 0 0 0 0 -0.4200 -0.4600 0.0000 C 0 0 0 0 0 0 -0.4400 0.5100 0.0000 O 0 0 0 0 0 0 0.4400 -0.9600 0.0000 O 0 0 0 0 0 0 1.3000 -0.4600 0.0000 C 0 0 0 0 0 0 2.1800 -0.9500 0.0000 C 0 0 0 0 0 0 2.1800 -1.9500 0.0000 C 0 0 0 0 0 0 3.0400 -2.4400 0.0000 C 0 0 0 0 0 0 3.9100 -1.9300 0.0000 C 0 0 0 0 0 0 3.8900 -0.9300 0.0000 C 0 0 0 0 0 0 3.0300 -0.4400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 16 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (5728) ST017103 > (5728) C20H18BrNO3 > (5728) 400.271850585938 > (5728) > (5728) 72 > (5728) H > (5728) 7 > (5728) MyriaScreenII > (5728) http://myriascreen.com/ > (5728) C1(=C(NC(CC1c1c(Br)cccc1)=O)C)C(OCc1ccccc1)=O > (5728) phenylmethyl 4-(2-bromophenyl)-2-methyl-6-oxo-1,4,5-trihydropyridine-3-carboxy late > (5728) 4 > (5728) 4 > (5728) 4 > (5728) -5.24872875213623 > (5728) 5.62892627716064 > (5728) 3 > (5728) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 1.2800 -0.7500 0.0000 C 0 0 0 0 0 0 1.2800 -1.7500 0.0000 C 0 0 0 0 0 0 2.1700 -2.2500 0.0000 C 0 0 0 0 0 0 0.4300 -2.2500 0.0000 N 0 0 0 0 0 0 -0.4400 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4400 -0.7500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2400 0.0000 C 0 0 0 0 0 0 0.4300 0.7600 0.0000 C 0 0 0 0 0 0 1.2800 1.2700 0.0000 C 0 0 0 0 0 0 1.2800 2.2600 0.0000 C 0 0 0 0 0 0 0.4100 2.7600 0.0000 C 0 0 0 0 0 0 -0.4400 2.2600 0.0000 C 0 0 0 0 0 0 -0.4400 1.2700 0.0000 C 0 0 0 0 0 0 0.4100 3.7500 0.0000 Cl 0 0 0 0 0 0 -1.3100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3100 -2.2500 0.0000 C 0 0 0 0 0 0 -3.0500 -2.2500 0.0000 C 0 0 0 0 0 0 -3.8900 -1.7500 0.0000 C 0 0 0 0 0 0 -4.7700 -2.2500 0.0000 C 0 0 0 0 0 0 -4.7500 -3.2500 0.0000 C 0 0 0 0 0 0 -3.8800 -3.7500 0.0000 C 0 0 0 0 0 0 -3.0400 -3.2500 0.0000 C 0 0 0 0 0 0 -5.6200 -3.7500 0.0000 O 0 0 0 0 0 0 -6.4800 -3.2500 0.0000 C 0 0 0 0 0 0 -1.3100 0.7600 0.0000 O 0 0 0 0 0 0 2.1700 -0.2400 0.0000 C 0 0 0 0 0 0 3.0300 -0.7400 0.0000 O 0 0 0 0 0 0 3.9000 -0.2300 0.0000 C 0 0 0 0 0 0 4.7600 -0.7300 0.0000 C 0 0 0 0 0 0 5.6200 -0.2300 0.0000 O 0 0 0 0 0 0 6.4800 -0.7300 0.0000 C 0 0 0 0 0 0 2.1600 0.7600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 28 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 18 1 0 6 7 1 0 6 15 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 1 0 15 27 2 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 1 0 28 29 1 0 28 34 2 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 M END > (5729) ST017143 > (5729) C27H28ClNO5 > (5729) 481.975769042969 > (5729) > (5729) 72 > (5729) A > (5729) 8 > (5729) MyriaScreenII > (5729) http://myriascreen.com/ > (5729) C1(=C(NC2=C(C1c1ccc(cc1)Cl)C(CC(c1ccc(cc1)OC)C2)=O)C)C(=O)OCCOC > (5729) 2-methoxyethyl 4-(4-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8 -pentahydroquinoline-3-carboxylate > (5729) 6 > (5729) 4 > (5729) 5 > (5729) -5.93245363235474 > (5729) 5.93970632553101 > (5729) 5 > (5729) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.8600 -1.4900 0.0000 C 0 0 0 0 0 0 -0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 0.0300 -3.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -3.0000 0.0000 N 0 0 0 0 0 0 -2.5900 -2.5000 0.0000 C 0 0 0 0 0 0 -2.5900 -1.4900 0.0000 C 0 0 0 0 0 0 -1.7300 -0.9900 0.0000 C 0 0 0 0 0 0 -1.7300 0.0200 0.0000 C 0 0 0 0 0 0 -2.5900 0.5100 0.0000 C 0 0 0 0 0 0 -2.5900 1.5100 0.0000 C 0 0 0 0 0 0 -1.7300 2.0100 0.0000 C 0 0 0 0 0 0 -0.8600 1.5100 0.0000 C 0 0 0 0 0 0 -0.8600 0.5100 0.0000 C 0 0 0 0 0 0 -1.7300 3.0000 0.0000 Cl 0 0 0 0 0 0 -3.4600 -0.9900 0.0000 C 0 0 0 0 0 0 -4.3200 -1.4900 0.0000 C 0 0 0 0 0 0 -4.3200 -2.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -3.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.0200 0.0000 O 0 0 0 0 0 0 0.0300 -0.9900 0.0000 C 0 0 0 0 0 0 0.8800 -1.4900 0.0000 O 0 0 0 0 0 0 1.7400 -0.9800 0.0000 C 0 0 0 0 0 0 2.6100 -1.4700 0.0000 C 0 0 0 0 0 0 3.4700 -0.9800 0.0000 C 0 0 0 0 0 0 4.3200 -1.4600 0.0000 C 0 0 0 0 0 0 0.0100 0.0200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 20 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 18 1 0 6 7 1 0 6 15 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 1 0 20 21 1 0 20 26 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (5730) ST017175 > (5730) C21H24ClNO3 > (5730) 373.879211425781 > (5730) > (5730) 72 > (5730) B > (5730) 8 > (5730) MyriaScreenII > (5730) http://myriascreen.com/ > (5730) C1(=C(NC2=C(C1c1ccc(cc1)Cl)C(=O)CCC2)C)C(=O)OCCCC > (5730) butyl 4-(4-chlorophenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carbox ylate > (5730) 4 > (5730) 4 > (5730) 5 > (5730) -5.36281967163086 > (5730) 5.736572265625 > (5730) 3 > (5730) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 1.2800 -1.0100 0.0000 C 0 0 0 0 0 0 1.2800 -2.0000 0.0000 C 0 0 0 0 0 0 0.4200 -2.5000 0.0000 C 0 0 0 0 0 0 -0.4400 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4400 -1.0100 0.0000 C 0 0 0 0 0 0 0.4200 -0.5000 0.0000 C 0 0 0 0 0 0 0.4200 0.5000 0.0000 O 0 0 0 0 0 0 -1.3200 -2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -3.4900 0.0000 C 0 0 0 0 0 0 -2.1600 -4.0100 0.0000 C 0 0 0 0 0 0 -3.0300 -3.4900 0.0000 C 0 0 0 0 0 0 -3.0400 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.0100 0.0000 C 0 0 0 0 0 0 -3.9000 -4.0100 0.0000 O 0 0 0 0 0 0 -4.7600 -3.5100 0.0000 C 0 0 0 0 0 0 2.1500 -2.5000 0.0000 N 0 0 0 0 0 0 3.0100 -2.0000 0.0000 C 0 0 0 0 0 0 3.0100 -1.0100 0.0000 C 0 0 0 0 0 0 2.1500 -0.5000 0.0000 C 0 0 0 0 0 0 2.1500 0.5000 0.0000 C 0 0 0 0 0 0 3.0100 1.0100 0.0000 C 0 0 0 0 0 0 3.0100 2.0200 0.0000 C 0 0 0 0 0 0 2.1300 2.5100 0.0000 C 0 0 0 0 0 0 1.2800 2.0200 0.0000 C 0 0 0 0 0 0 1.2800 1.0100 0.0000 C 0 0 0 0 0 0 2.1300 3.5100 0.0000 O 0 0 0 0 0 0 2.9900 4.0100 0.0000 C 0 0 0 0 0 0 3.8800 2.5100 0.0000 O 0 0 0 0 0 0 4.7300 2.0200 0.0000 C 0 0 0 0 0 0 3.8800 -0.4800 0.0000 C 0 0 0 0 0 0 4.7600 0.0200 0.0000 N 0 0 0 0 0 0 3.8800 -2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 16 17 1 0 17 18 2 0 17 32 1 0 18 19 1 0 18 30 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 22 28 1 0 23 24 1 0 23 26 1 0 24 25 2 0 26 27 1 0 28 29 1 0 30 31 3 0 M END > (5731) ST017184 > (5731) C26H26N2O4 > (5731) 430.503509521484 > (5731) > (5731) 72 > (5731) C > (5731) 8 > (5731) MyriaScreenII > (5731) http://myriascreen.com/ > (5731) C12=C(NC(=C(C1c1cc(OC)c(cc1)OC)C#N)C)CC(CC2=O)c1ccc(cc1)OC > (5731) 4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydr oquinoline-3-carbonitrile > (5731) 6 > (5731) 4 > (5731) 3 > (5731) -5.36162710189819 > (5731) 4.71672487258911 > (5731) 4 > (5731) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 0.8400 -0.7400 0.0000 C 0 0 0 0 0 0 -0.0300 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7400 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7400 0.0000 C 0 0 0 0 0 0 -1.7200 -2.2400 0.0000 C 0 0 0 0 0 0 -2.5800 -1.7400 0.0000 C 0 0 0 0 0 0 -2.5800 -0.7400 0.0000 C 0 0 0 0 0 0 -1.7200 -0.2600 0.0000 C 0 0 0 0 0 0 -1.7200 0.7600 0.0000 O 0 0 0 0 0 0 -3.4600 -2.2600 0.0000 C 0 0 0 0 0 0 -4.3200 -1.7400 0.0000 C 0 0 0 0 0 0 -5.1800 -2.2400 0.0000 C 0 0 0 0 0 0 -5.1800 -3.2600 0.0000 C 0 0 0 0 0 0 -4.3100 -3.7500 0.0000 C 0 0 0 0 0 0 -3.4500 -3.2600 0.0000 C 0 0 0 0 0 0 -0.0300 -2.2400 0.0000 N 0 0 0 0 0 0 0.8400 -1.7400 0.0000 C 0 0 0 0 0 0 1.7200 -2.2400 0.0000 C 0 0 0 0 0 0 -0.0300 0.7500 0.0000 C 0 0 0 0 0 0 0.8400 1.2600 0.0000 C 0 0 0 0 0 0 0.8400 2.2600 0.0000 C 0 0 0 0 0 0 -0.0400 2.7500 0.0000 C 0 0 0 0 0 0 -0.9200 2.2400 0.0000 C 0 0 0 0 0 0 -0.9000 1.2500 0.0000 C 0 0 0 0 0 0 -0.0400 3.7500 0.0000 Cl 0 0 0 0 0 0 1.7100 2.7500 0.0000 Cl 0 0 0 0 0 0 1.7200 -0.2300 0.0000 C 0 0 0 0 0 0 1.7200 0.7600 0.0000 O 0 0 0 0 0 0 2.5700 -0.7300 0.0000 O 0 0 0 0 0 0 3.4500 -0.2400 0.0000 C 0 0 0 0 0 0 3.4500 0.7600 0.0000 C 0 0 0 0 0 0 4.3000 -0.7500 0.0000 C 0 0 0 0 0 0 5.1800 -0.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 27 1 0 2 3 1 0 2 19 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 16 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 17 18 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 22 25 1 0 23 24 2 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 M END > (5732) ST017319 > (5732) C27H27Cl2NO3 > (5732) 484.421722412109 > (5732) > (5732) 72 > (5732) D > (5732) 8 > (5732) MyriaScreenII > (5732) http://myriascreen.com/ > (5732) C=1(C(C=2C(CC(CC2NC1C)c1ccccc1)=O)c1cc(Cl)c(cc1)Cl)C(OC(CC)C)=O > (5732) methylpropyl 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-1,4,6,7,8-pentahyd roquinoline-3-carboxylate > (5732) 4 > (5732) 3 > (5732) 5 > (5732) -6.56759834289551 > (5732) 8.07998371124268 > (5732) 3 > (5732) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 0.4700 1.9700 0.0000 C 0 0 0 0 0 0 0.8700 1.0500 0.0000 C 0 0 0 0 0 0 0.3700 0.1900 0.0000 C 0 0 0 0 0 0 0.8700 -0.6800 0.0000 O 0 0 0 0 0 0 -0.6300 0.1900 0.0000 N 0 0 0 0 0 0 -1.1300 -0.6800 0.0000 N 0 0 0 0 0 0 -2.1300 -0.6800 0.0000 C 0 0 0 0 0 0 -2.6300 -1.5400 0.0000 C 0 0 0 0 0 0 -2.2200 -2.4600 0.0000 C 0 0 0 0 0 0 -2.9600 -3.1300 0.0000 N 0 0 0 0 0 0 -3.8300 -2.6300 0.0000 C 0 0 0 0 0 0 -4.7800 -2.9400 0.0000 C 0 0 0 0 0 0 -5.5200 -2.2600 0.0000 C 0 0 0 0 0 0 -5.3100 -1.2900 0.0000 C 0 0 0 0 0 0 -4.3600 -0.9800 0.0000 C 0 0 0 0 0 0 -3.6200 -1.6500 0.0000 C 0 0 0 0 0 0 1.8700 1.1600 0.0000 N 0 0 0 0 0 0 2.0800 2.1400 0.0000 N 0 0 0 0 0 0 1.2100 2.6300 0.0000 C 0 0 0 0 0 0 2.9900 2.5400 0.0000 C 0 0 0 0 0 0 3.8000 1.9500 0.0000 C 0 0 0 0 0 0 4.7100 2.3600 0.0000 C 0 0 0 0 0 0 5.5200 1.7800 0.0000 C 0 0 0 0 0 0 5.4100 0.7800 0.0000 C 0 0 0 0 0 0 4.5000 0.3700 0.0000 C 0 0 0 0 0 0 3.6900 0.9600 0.0000 C 0 0 0 0 0 0 4.4000 -0.6200 0.0000 Br 0 0 0 0 0 0 -0.5100 2.1700 0.0000 N 0 0 0 0 0 0 -1.1800 1.4300 0.0000 O 0 0 0 0 0 0 -0.8200 3.1300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 19 2 0 1 28 1 0 2 3 1 0 2 17 2 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 16 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 25 27 1 0 28 29 2 0 28 30 1 0 M CHG 2 28 1 30 -1 M END > (5733) ST017433 > (5733) C20H15BrN6O3 > (5733) 467.28173828125 > (5733) > (5733) 72 > (5733) E > (5733) 8 > (5733) MyriaScreenII > (5733) http://myriascreen.com/ > (5733) c1(c(nn(c1)Cc1cc(Br)ccc1)C(N =C\c1c[nH]c2c1cccc2)=O)[N+]([O-])=O > (5733) N-((1E)-2-indol-3-yl-1-azavinyl){1-[(3-bromophenyl)methyl]-4-nitropyrazol-3-yl }carboxamide > (5733) 9 > (5733) 4 > (5733) 5 > (5733) -4.98305797576904 > (5733) 4.21907138824463 > (5733) 3 > (5733) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 35 0 0 0 0 0 0 0 0999 V2000 -0.9800 -0.3900 0.0000 C 0 0 0 0 0 0 -0.8300 -1.3600 0.0000 C 0 0 0 0 0 0 0.0200 -1.8600 0.0000 S 0 0 0 0 0 0 0.8900 -1.3400 0.0000 C 0 0 0 0 0 0 1.7700 -1.8400 0.0000 C 0 0 0 0 0 0 1.7700 -2.8500 0.0000 O 0 0 0 0 0 0 2.6300 -1.3600 0.0000 N 0 0 0 0 0 0 3.4900 -1.8700 0.0000 C 0 0 0 0 0 0 4.3700 -1.3800 0.0000 C 0 0 0 0 0 0 5.2500 -1.8700 0.0000 C 0 0 0 0 0 0 5.2300 -2.9000 0.0000 C 0 0 0 0 0 0 4.3500 -3.3700 0.0000 C 0 0 0 0 0 0 3.4900 -2.8700 0.0000 C 0 0 0 0 0 0 2.6200 -3.3800 0.0000 C 0 0 0 0 0 0 1.7200 -3.9000 0.0000 N 0 0 0 0 0 0 -1.7400 -1.8100 0.0000 S 0 0 0 0 0 0 -2.4300 -1.0700 0.0000 N 0 0 0 0 0 0 -1.9500 -0.2100 0.0000 C 0 0 0 0 0 0 -2.3000 0.7200 0.0000 S 0 0 0 0 0 0 -1.6300 1.4900 0.0000 C 0 0 0 0 0 0 -1.9700 2.3900 0.0000 C 0 0 0 0 0 0 -1.3300 3.1500 0.0000 O 0 0 0 0 0 0 -2.9500 2.5800 0.0000 N 0 0 0 0 0 0 -3.5800 1.8200 0.0000 C 0 0 0 0 0 0 -3.2400 0.9100 0.0000 C 0 0 0 0 0 0 -3.8800 0.1200 0.0000 C 0 0 0 0 0 0 -4.8600 0.3400 0.0000 C 0 0 0 0 0 0 -5.2100 1.2400 0.0000 C 0 0 0 0 0 0 -4.5700 2.0100 0.0000 C 0 0 0 0 0 0 -4.9100 2.9500 0.0000 C 0 0 0 0 0 0 -5.2500 3.9000 0.0000 N 0 0 0 0 0 0 -0.2400 0.2700 0.0000 C 0 0 0 0 0 0 0.4800 0.9500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 18 1 0 1 32 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 3 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 24 29 2 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 3 0 32 33 3 0 M END > (5734) ST018274 > (5734) C22H14N6O2S3 > (5734) 490.590393066406 > (5734) > (5734) 72 > (5734) F > (5734) 8 > (5734) MyriaScreenII > (5734) http://myriascreen.com/ > (5734) c1(c(snc1SCC(Nc1c(C#N)cccc1)=O)SCC(Nc1c(C#N)cccc1)=O)C#N > (5734) 2-(4-cyano-3-{[N-(2-cyanophenyl)carbamoyl]methylthio}isothiazol-5-ylthio)-N-(2 -cyanophenyl)acetamide > (5734) 8 > (5734) 4 > (5734) 6 > (5734) -5.23007297515869 > (5734) 4.30368900299072 > (5734) 2 > (5734) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 1.3500 -3.4200 0.0000 C 0 0 0 0 0 0 0.3500 -3.3400 0.0000 C 0 0 0 0 0 0 -0.1000 -2.4600 0.0000 C 0 0 0 0 0 0 0.4600 -1.5700 0.0000 C 0 0 0 0 0 0 -1.1000 -2.3800 0.0000 C 0 0 0 0 0 0 -1.6500 -3.2000 0.0000 C 0 0 0 0 0 0 -1.1700 -4.1300 0.0000 C 0 0 0 0 0 0 -0.2100 -4.1600 0.0000 C 0 0 0 0 0 0 -1.5400 -1.4600 0.0000 N 0 0 0 0 0 0 -2.5400 -1.3800 0.0000 C 0 0 0 0 0 0 -2.9500 -0.4900 0.0000 C 0 0 0 0 0 0 -3.9500 -0.4200 0.0000 C 0 0 0 0 0 0 -4.1700 0.5500 0.0000 C 0 0 0 0 0 0 -3.3600 1.0600 0.0000 C 0 0 0 0 0 0 -3.8800 1.9200 0.0000 C 0 0 0 0 0 0 -3.3900 2.7700 0.0000 C 0 0 0 0 0 0 -3.9500 3.6300 0.0000 C 0 0 0 0 0 0 -4.9100 3.5500 0.0000 C 0 0 0 0 0 0 -5.4000 2.7000 0.0000 C 0 0 0 0 0 0 -4.8400 1.8400 0.0000 C 0 0 0 0 0 0 -5.4400 4.5000 0.0000 Cl 0 0 0 0 0 0 -2.5800 0.4300 0.0000 O 0 0 0 0 0 0 -3.1000 -2.2400 0.0000 O 0 0 0 0 0 0 1.9100 -2.6400 0.0000 O 0 0 0 0 0 0 2.8300 -2.9400 0.0000 C 0 0 0 0 0 0 2.8300 -3.9400 0.0000 C 0 0 0 0 0 0 3.6900 -4.4600 0.0000 C 0 0 0 0 0 0 4.5800 -3.9800 0.0000 C 0 0 0 0 0 0 5.4400 -4.5000 0.0000 C 0 0 0 0 0 0 4.5800 -2.9400 0.0000 C 0 0 0 0 0 0 3.6900 -2.4600 0.0000 C 0 0 0 0 0 0 3.6900 -1.4200 0.0000 C 0 0 0 0 0 0 1.9100 -4.2400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 24 1 0 1 33 2 0 2 3 1 0 2 8 2 0 3 4 1 0 3 5 2 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 9 10 1 0 10 11 1 0 10 23 2 0 11 12 2 0 11 22 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 22 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 24 25 1 0 25 26 2 0 25 31 1 0 26 27 1 0 26 33 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 31 32 1 0 M END > (5735) ST018407 > (5735) C27H21ClN2O3 > (5735) 456.928131103516 > (5735) > (5735) 72 > (5735) G > (5735) 8 > (5735) MyriaScreenII > (5735) http://myriascreen.com/ > (5735) c1(nc2cc(C)cc(c2o1)C)c1c(c(NC(c2oc(c3ccc(cc3)Cl)cc2)=O)ccc1)C > (5735) N-[3-(5,7-dimethylbenzoxazol-2-yl)-2-methylphenyl][5-(4-chlorophenyl)(2-furyl) ]carboxamide > (5735) 5 > (5735) 3 > (5735) 2 > (5735) -6.33673524856567 > (5735) 7.60268211364746 > (5735) 3 > (5735) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 1.2600 0.0000 C 0 0 0 0 0 0 -0.0200 0.2600 0.0000 C 0 0 0 0 0 0 -0.8900 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8900 -1.2400 0.0000 C 0 0 0 0 0 0 -0.0200 -1.7400 0.0000 C 0 0 0 0 0 0 0.8500 -1.2400 0.0000 C 0 0 0 0 0 0 0.8500 -0.2400 0.0000 C 0 0 0 0 0 0 -0.0200 -2.7400 0.0000 Cl 0 0 0 0 0 0 0.8700 1.7400 0.0000 N 0 0 0 0 0 0 0.8900 2.7400 0.0000 C 0 0 0 0 0 0 -0.8500 1.7800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 11 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 9 10 1 0 M END > (5736) ST018504 > (5736) C8H8ClNO > (5736) 169.610366821289 > (5736) > (5736) 72 > (5736) H > (5736) 8 > (5736) MyriaScreenII > (5736) http://myriascreen.com/ > (5736) C(c1ccc(cc1)Cl)(=O)NC > (5736) (4-chlorophenyl)-N-methylcarboxamide > (5736) 2 > (5736) 4 > (5736) 0 > (5736) -3.15547585487366 > (5736) 1.76052796840668 > (5736) 1 > (5736) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.6000 -0.0100 0.0000 C 0 0 0 0 0 0 -3.4700 -0.5100 0.0000 C 0 0 0 0 0 0 -4.3500 -0.0300 0.0000 O 0 0 0 0 0 0 -3.4700 -1.5100 0.0000 O 0 0 0 0 0 0 -2.6000 0.9900 0.0000 C 0 0 0 0 0 0 -1.7300 1.4900 0.0000 C 0 0 0 0 0 0 -0.8600 0.9900 0.0000 C 0 0 0 0 0 0 -0.8600 -0.0100 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5100 0.0000 C 0 0 0 0 0 0 0.0100 -0.5100 0.0000 C 0 0 0 0 0 0 0.8700 -0.0300 0.0000 C 0 0 0 0 0 0 1.7300 -0.5200 0.0000 C 0 0 0 0 0 0 2.6000 -0.0300 0.0000 C 0 0 0 0 0 0 3.4700 -0.5100 0.0000 C 0 0 0 0 0 0 3.5100 -1.5100 0.0000 O 0 0 0 0 0 0 4.3500 -0.0100 0.0000 O 0 0 0 0 0 0 2.6100 0.9600 0.0000 C 0 0 0 0 0 0 1.7400 1.4700 0.0000 C 0 0 0 0 0 0 0.8700 0.9700 0.0000 C 0 0 0 0 0 0 3.4400 1.5100 0.0000 O 0 0 0 0 0 0 -3.4900 1.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 2 0 2 3 1 0 2 4 2 0 5 6 2 0 5 21 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 11 19 2 0 12 13 2 0 13 14 1 0 13 17 1 0 14 15 1 0 14 16 2 0 17 18 2 0 17 20 1 0 18 19 1 0 M END > (5737) ST018515 > (5737) C15H12O6 > (5737) 288.256683349609 > (5737) > (5737) 72 > (5737) A > (5737) 9 > (5737) MyriaScreenII > (5737) http://myriascreen.com/ > (5737) c1(C(=O)O)c(ccc(c1)Cc1cc(C(=O)O)c(cc1)O)O > (5737) 5-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxybenzoic acid > (5737) 6 > (5737) 4 > (5737) 8 > (5737) -4.07986450195313 > (5737) 4.60292911529541 > (5737) 6 > (5737) 4 $$$$ 12131116032D http://www.chemnavigator.com 7 7 0 0 0 0 0 0 0 0999 V2000 0.4300 0.7700 0.0000 C 0 0 0 0 0 0 0.7600 -0.1400 0.0000 C 0 0 0 0 0 0 -0.0500 -0.7700 0.0000 S 0 0 0 0 0 0 -0.8500 -0.2100 0.0000 C 0 0 0 0 0 0 -0.5500 0.7700 0.0000 C 0 0 0 0 0 0 -1.7600 -0.6200 0.0000 S 0 0 0 0 0 0 1.7600 -0.3100 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 2 0 4 6 1 0 M END > (5738) ST018523 > (5738) C4H5NS2 > (5738) 131.222442626953 > (5738) > (5738) 72 > (5738) B > (5738) 9 > (5738) MyriaScreenII > (5738) http://myriascreen.com/ > (5738) c1c(sc(c1)S)N > (5738) 5-aminothiophene-2-thiol > (5738) 1 > (5738) 4 > (5738) 1 > (5738) -2.7752890586853 > (5738) 1.36464297771454 > (5738) 0 > (5738) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -0.4600 -0.2600 0.0000 C 0 0 0 0 0 0 0.4200 0.2500 0.0000 C 0 0 0 0 0 0 1.2900 -0.2600 0.0000 C 0 0 0 0 0 0 1.2900 -1.2500 0.0000 C 0 0 0 0 0 0 2.1600 -1.7500 0.0000 N 0 0 0 0 0 0 0.4200 -1.7500 0.0000 O 0 0 0 0 0 0 -0.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3200 -1.7300 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2100 0.0000 C 0 0 0 0 0 0 -3.0700 -1.6900 0.0000 C 0 0 0 0 0 0 -3.0800 -2.6900 0.0000 C 0 0 0 0 0 0 -2.2200 -3.2200 0.0000 C 0 0 0 0 0 0 -1.3500 -2.7300 0.0000 C 0 0 0 0 0 0 2.1600 0.2200 0.0000 C 0 0 0 0 0 0 2.1900 1.2300 0.0000 O 0 0 0 0 0 0 3.0800 1.7000 0.0000 C 0 0 0 0 0 0 3.0800 2.7000 0.0000 C 0 0 0 0 0 0 2.9900 -0.3100 0.0000 O 0 0 0 0 0 0 0.4200 1.2500 0.0000 C 0 0 0 0 0 0 1.2900 1.7400 0.0000 C 0 0 0 0 0 0 1.2900 2.7200 0.0000 C 0 0 0 0 0 0 0.4200 3.2200 0.0000 C 0 0 0 0 0 0 -0.4600 2.7400 0.0000 C 0 0 0 0 0 0 -0.4600 1.7400 0.0000 C 0 0 0 0 0 0 2.1600 3.2000 0.0000 Cl 0 0 0 0 0 0 -1.3200 0.2200 0.0000 C 0 0 0 0 0 0 -2.2000 0.7000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 26 1 0 2 3 1 0 2 19 1 0 3 4 2 0 3 14 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 21 25 1 0 22 23 1 0 23 24 2 0 26 27 3 0 M END > (5739) ST018626 > (5739) C21H17ClN2O3 > (5739) 380.830352783203 > (5739) > (5739) 72 > (5739) C > (5739) 9 > (5739) MyriaScreenII > (5739) http://myriascreen.com/ > (5739) C=1(C(C(C(=O)OCC)=C(OC1c1ccccc1)N)c1cc(Cl)ccc1)C#N > (5739) ethyl 2-amino-4-(3-chlorophenyl)-5-cyano-6-phenyl-4H-pyran-3-carboxylate > (5739) 5 > (5739) 4 > (5739) 4 > (5739) -5.05945825576782 > (5739) 4.86465406417847 > (5739) 3 > (5739) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8500 0.5300 0.0000 C 0 0 0 0 0 0 -0.0200 -0.0300 0.0000 C 0 0 0 0 0 0 0.8500 0.4700 0.0000 C 0 0 0 0 0 0 1.7200 -0.0300 0.0000 C 0 0 0 0 0 0 2.5800 0.4700 0.0000 C 0 0 0 0 0 0 3.4500 -0.0300 0.0000 C 0 0 0 0 0 0 3.4500 -1.0300 0.0000 C 0 0 0 0 0 0 2.5800 -1.5300 0.0000 C 0 0 0 0 0 0 1.7200 -1.0300 0.0000 C 0 0 0 0 0 0 4.3100 -1.5300 0.0000 Cl 0 0 0 0 0 0 0.8500 1.4700 0.0000 O 0 0 0 0 0 0 -1.7200 0.0300 0.0000 C 0 0 0 0 0 0 -1.7200 -0.9700 0.0000 C 0 0 0 0 0 0 -2.5800 -1.4700 0.0000 C 0 0 0 0 0 0 -3.4500 -0.9700 0.0000 C 0 0 0 0 0 0 -3.4500 0.0300 0.0000 C 0 0 0 0 0 0 -2.5800 0.5300 0.0000 C 0 0 0 0 0 0 -4.3100 -1.4700 0.0000 Cl 0 0 0 0 0 0 -0.8500 1.5300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 19 2 0 2 3 1 0 3 4 1 0 3 11 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (5740) ST018656 > (5740) C15H10Cl2O2 > (5740) 293.148590087891 > (5740) > (5740) 72 > (5740) D > (5740) 9 > (5740) MyriaScreenII > (5740) http://myriascreen.com/ > (5740) C(CC(c1ccc(cc1)Cl)=O)(c1ccc(cc1)Cl)=O > (5740) 1,3-bis(4-chlorophenyl)propane-1,3-dione > (5740) 2 > (5740) 4 > (5740) 2 > (5740) -4.3190279006958 > (5740) 3.58847379684448 > (5740) 2 > (5740) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 N 0 0 0 0 0 0 -3.4600 -0.5100 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0100 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8600 -1.0000 0.0000 C 0 0 0 0 0 0 0.0100 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 0.8600 1.0000 0.0000 C 0 0 0 0 0 0 -0.0100 0.4900 0.0000 C 0 0 0 0 0 0 2.5900 1.0000 0.0000 N 0 0 0 0 0 0 2.5900 2.0000 0.0000 O 0 0 0 0 0 0 3.4600 0.5000 0.0000 O 0 0 0 0 0 0 -0.8600 -2.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 17 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 2 0 14 16 1 0 M CHG 2 14 1 16 -1 M END > (5741) ST018715 > (5741) C12H8N2O3 > (5741) 228.20719909668 > (5741) > (5741) 72 > (5741) E > (5741) 9 > (5741) MyriaScreenII > (5741) http://myriascreen.com/ > (5741) c1cnccc1C(c1ccc([N+]([O-])=O)cc1)=O > (5741) 4-nitrophenyl 4-pyridyl ketone > (5741) 5 > (5741) 4 > (5741) 0 > (5741) -3.36542105674744 > (5741) 1.30149924755096 > (5741) 3 > (5741) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -2.1700 1.9900 0.0000 C 0 0 0 0 0 0 -1.3000 1.4900 0.0000 C 0 0 0 0 0 0 -1.3000 0.4900 0.0000 O 0 0 0 0 0 0 -0.4400 1.9900 0.0000 N 0 0 0 0 0 0 0.4300 1.4900 0.0000 C 0 0 0 0 0 0 0.4300 0.4900 0.0000 C 0 0 0 0 0 0 1.2900 0.0100 0.0000 C 0 0 0 0 0 0 2.1500 0.5000 0.0000 C 0 0 0 0 0 0 2.1500 1.5000 0.0000 C 0 0 0 0 0 0 1.2900 2.0000 0.0000 C 0 0 0 0 0 0 3.0200 0.0100 0.0000 O 0 0 0 0 0 0 3.0200 -0.9900 0.0000 C 0 0 0 0 0 0 3.8900 -1.4900 0.0000 C 0 0 0 0 0 0 4.7600 -0.9900 0.0000 O 0 0 0 0 0 0 3.8900 -2.4900 0.0000 N 0 0 0 0 0 0 4.7700 -2.9800 0.0000 C 0 0 0 0 0 0 4.7700 -3.9900 0.0000 C 0 0 0 0 0 0 3.8900 -4.4900 0.0000 O 0 0 0 0 0 0 3.0300 -3.9900 0.0000 C 0 0 0 0 0 0 3.0300 -2.9900 0.0000 C 0 0 0 0 0 0 -3.0400 1.4900 0.0000 C 0 0 0 0 0 0 -3.9000 1.9900 0.0000 C 0 0 0 0 0 0 -3.9000 2.9900 0.0000 C 0 0 0 0 0 0 -3.0400 3.4900 0.0000 C 0 0 0 0 0 0 -2.1700 2.9900 0.0000 C 0 0 0 0 0 0 -4.7700 3.4900 0.0000 S 0 0 0 0 0 0 -4.7700 4.4900 0.0000 C 0 0 0 0 0 0 -3.0400 0.4900 0.0000 O 0 0 0 0 0 0 -3.9000 -0.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 21 2 0 1 25 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 21 28 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 26 27 1 0 28 29 1 0 M END > (5742) ST018717 > (5742) C21H24N2O5S > (5742) 416.498046875 > (5742) > (5742) 72 > (5742) F > (5742) 9 > (5742) MyriaScreenII > (5742) http://myriascreen.com/ > (5742) c1(C(Nc2ccc(OCC(N3CCOCC3)=O)cc2)=O)c(cc(cc1)SC)OC > (5742) (2-methoxy-4-methylthiophenyl)-N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]carbo xamide > (5742) 7 > (5742) 4 > (5742) 5 > (5742) -4.77958536148071 > (5742) 3.21398091316223 > (5742) 5 > (5742) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 1 0 0 0 0 0999 V2000 4.3800 -0.8600 0.0000 C 0 0 0 0 0 0 3.3900 -0.8600 0.0000 C 0 0 0 0 0 0 2.8800 -1.7400 0.0000 C 0 0 0 0 0 0 1.8800 -1.7400 0.0000 C 0 0 0 0 0 0 1.3800 -0.8600 0.0000 C 0 0 0 0 0 0 1.8800 0.0000 0.0000 C 0 0 0 0 0 0 1.3700 0.8600 0.0000 C 0 0 0 0 0 0 2.8800 0.0100 0.0000 C 0 0 0 0 0 0 0.3900 -0.8600 0.0000 N 0 0 0 0 0 0 -0.1200 0.0000 0.0000 C 0 0 0 0 0 0 -1.1200 0.0000 0.0000 N 0 0 0 0 0 0 -1.7000 -0.8100 0.0000 C 0 0 0 0 0 0 -2.6500 -0.5000 0.0000 C 0 0 1 0 0 0 -2.6600 -1.4900 0.0000 H 0 0 0 0 0 0 -2.6600 0.5000 0.0000 C 0 0 1 0 0 0 -2.6600 1.5000 0.0000 H 0 0 0 0 0 0 -1.7100 0.8100 0.0000 C 0 0 0 0 0 0 -1.4000 1.7700 0.0000 O 0 0 0 0 0 0 -3.5200 1.0000 0.0000 C 0 0 0 0 0 0 -4.3800 0.5000 0.0000 C 0 0 0 0 0 0 -4.3800 -0.5000 0.0000 C 0 0 0 0 0 0 -3.5200 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3900 -1.7700 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 1 0 6 8 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 17 1 0 13 12 1 0 12 23 2 0 13 14 1 1 13 15 1 0 13 22 1 0 15 16 1 1 15 17 1 0 15 19 1 0 17 18 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (5743) ST018726 > (5743) C17H20N2O2 > (5743) 284.358093261719 > (5743) > (5743) 72 > (5743) G > (5743) 9 > (5743) MyriaScreenII > (5743) http://myriascreen.com/ > (5743) Cc1ccc(NCN2C([C@@H]3(CC=CC[C@H]3(C2=O)))=O)c(c1)C > (5743) (3aS,7aR)-2-{[(2,4-dimethylphenyl)amino]methyl}-4,7,3a,7a-tetrahydroisoindole- 1,3-dione > (5743) 4 > (5743) 4 > (5743) 1 > (5743) -4.56051015853882 > (5743) 4.23473739624023 > (5743) 2 > (5743) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 0.3800 -3.9900 0.0000 C 0 0 0 0 0 0 1.2500 -3.5100 0.0000 C 0 0 0 0 0 0 1.2700 -2.5100 0.0000 C 0 0 0 0 0 0 0.4200 -2.0000 0.0000 C 0 0 0 0 0 0 0.4400 -1.0100 0.0000 C 0 0 0 0 0 0 -0.4200 -0.5000 0.0000 C 0 0 0 0 0 0 -1.2900 -1.0000 0.0000 O 0 0 0 0 0 0 -0.4200 0.5000 0.0000 N 0 0 0 0 0 0 -1.2900 1.0000 0.0000 C 0 0 0 0 0 0 -1.2800 2.0000 0.0000 C 0 0 0 0 0 0 -0.4200 2.5100 0.0000 C 0 0 0 0 0 0 0.4600 2.0000 0.0000 C 0 0 0 0 0 0 0.4600 1.0000 0.0000 C 0 0 0 0 0 0 -2.1600 2.5000 0.0000 C 0 0 0 0 0 0 -3.0200 2.0000 0.0000 C 0 0 0 0 0 0 -3.0200 1.0000 0.0000 C 0 0 0 0 0 0 -2.1600 0.5000 0.0000 C 0 0 0 0 0 0 1.3100 -0.5200 0.0000 C 0 0 0 0 0 0 2.1700 -1.0300 0.0000 C 0 0 0 0 0 0 2.1500 -2.0300 0.0000 C 0 0 0 0 0 0 -0.4500 -2.4800 0.0000 C 0 0 0 0 0 0 -0.4800 -3.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 22 2 0 2 3 2 0 3 4 1 0 3 20 1 0 4 5 1 0 4 21 2 0 5 6 1 0 5 18 2 0 6 7 2 0 6 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 17 2 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 1 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 19 20 2 0 21 22 1 0 M END > (5744) ST018756 > (5744) C20H17NO > (5744) 287.361114501953 > (5744) > (5744) 72 > (5744) H > (5744) 9 > (5744) MyriaScreenII > (5744) http://myriascreen.com/ > (5744) c1ccc2c(C(N3c4c(cccc4)CCC3)=O)cccc2c1 > (5744) naphthyl 1,2,3,4-tetrahydroquinolyl ketone > (5744) 2 > (5744) 4 > (5744) 1 > (5744) -5.15349960327148 > (5744) 5.51167440414429 > (5744) 1 > (5744) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 4.2400 2.6100 0.0000 C 0 0 0 0 0 0 4.7300 1.7300 0.0000 C 0 0 0 0 0 0 4.2400 0.8900 0.0000 C 0 0 0 0 0 0 3.2500 0.8900 0.0000 N 0 0 0 0 0 0 2.7400 1.7300 0.0000 C 0 0 0 0 0 0 3.2300 2.6100 0.0000 C 0 0 0 0 0 0 2.7400 0.0200 0.0000 S 0 0 0 0 0 0 2.2400 -0.8600 0.0000 C 0 0 0 0 0 0 1.2300 -0.8600 0.0000 C 0 0 0 0 0 0 0.7400 -1.7300 0.0000 C 0 0 0 0 0 0 -0.2700 -1.7300 0.0000 C 0 0 0 0 0 0 -0.7600 -2.5700 0.0000 O 0 0 0 0 0 0 -0.7600 -0.8600 0.0000 N 0 0 0 0 0 0 -1.7500 -0.8600 0.0000 C 0 0 0 0 0 0 -2.2600 0.0200 0.0000 C 0 0 0 0 0 0 -3.2500 0.0200 0.0000 C 0 0 0 0 0 0 -3.7400 -0.8600 0.0000 C 0 0 0 0 0 0 -3.2500 -1.7300 0.0000 C 0 0 0 0 0 0 -2.2400 -1.7300 0.0000 C 0 0 0 0 0 0 -4.7300 -0.8600 0.0000 Br 0 0 0 0 0 0 1.2300 -2.6100 0.0000 C 0 0 0 0 0 0 2.2200 -2.6100 0.0000 C 0 0 0 0 0 0 2.7400 -1.7300 0.0000 C 0 0 0 0 0 0 3.7200 -1.7300 0.0000 Br 0 0 0 0 0 0 3.6100 -0.4900 0.0000 O 0 0 0 0 0 0 1.8600 0.5200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 7 25 2 0 7 26 2 0 8 9 1 0 8 23 2 0 9 10 2 0 10 11 1 0 10 21 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 21 22 2 0 22 23 1 0 23 24 1 0 M END > (5745) ST018775 > (5745) C18H18Br2N2O3S > (5745) 502.226593017578 > (5745) > (5745) 72 > (5745) A > (5745) 10 > (5745) MyriaScreenII > (5745) http://myriascreen.com/ > (5745) C1CCN(S(c2cc(C(Nc3ccc(cc3)Br)=O)ccc2Br)(=O)=O)CC1 > (5745) N-(4-bromophenyl)[4-bromo-3-(piperidylsulfonyl)phenyl]carboxamide > (5745) 5 > (5745) 3 > (5745) 2 > (5745) -5.22931003570557 > (5745) 4.98385286331177 > (5745) 3 > (5745) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.2300 -0.4700 0.0000 C 0 0 0 0 0 0 -0.3100 -1.3300 0.0000 C 0 0 0 0 0 0 -1.2800 -1.3300 0.0000 C 0 0 0 0 0 0 -1.7700 -2.1900 0.0000 C 0 0 0 0 0 0 -2.7800 -2.1900 0.0000 C 0 0 0 0 0 0 -3.2800 -1.3300 0.0000 C 0 0 0 0 0 0 -2.7800 -0.4700 0.0000 C 0 0 0 0 0 0 -1.7700 -0.4700 0.0000 C 0 0 0 0 0 0 -1.3000 -3.0400 0.0000 C 0 0 0 0 0 0 -0.3100 -3.0400 0.0000 C 0 0 0 0 0 0 0.1900 -2.1900 0.0000 C 0 0 0 0 0 0 -0.2800 0.3900 0.0000 O 0 0 0 0 0 0 1.2300 -0.4700 0.0000 N 0 0 0 0 0 0 1.7200 0.3900 0.0000 C 0 0 0 0 0 0 1.2300 1.2400 0.0000 C 0 0 0 0 0 0 1.7200 2.1000 0.0000 C 0 0 0 0 0 0 2.7300 2.1000 0.0000 C 0 0 0 0 0 0 3.2700 1.2600 0.0000 C 0 0 0 0 0 0 2.7300 0.3900 0.0000 N 0 0 0 0 0 0 3.2800 3.0400 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 2 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 M END > (5746) ST018780 > (5746) C16H11BrN2O > (5746) 327.180206298828 > (5746) > (5746) 72 > (5746) B > (5746) 10 > (5746) MyriaScreenII > (5746) http://myriascreen.com/ > (5746) C(Nc1ncc(cc1)Br)(c1c2c(cccc2)ccc1)=O > (5746) N-(5-bromo(2-pyridyl))naphthylcarboxamide > (5746) 3 > (5746) 4 > (5746) 1 > (5746) -4.42212438583374 > (5746) 3.78117370605469 > (5746) 1 > (5746) 1 $$$$ 12131116032D http://www.chemnavigator.com 38 42 0 0 0 0 0 0 0 0999 V2000 -2.1900 -0.3600 0.0000 C 0 0 0 0 0 0 -1.0200 0.3600 0.0000 C 0 0 0 0 0 0 2.2300 0.3600 0.0000 C 0 0 0 0 0 0 1.0600 -0.3600 0.0000 C 0 0 0 0 0 0 1.0600 -1.2100 0.0000 C 0 0 0 0 0 0 1.7700 -1.6000 0.0000 C 0 0 0 0 0 0 1.7700 -2.4500 0.0000 C 0 0 0 0 0 0 1.0600 -2.8700 0.0000 C 0 0 0 0 0 0 0.3200 -2.4700 0.0000 C 0 0 0 0 0 0 0.3200 -1.6200 0.0000 C 0 0 0 0 0 0 2.2300 1.2100 0.0000 C 0 0 0 0 0 0 2.9500 1.6300 0.0000 N 0 0 0 0 0 0 3.6700 1.2100 0.0000 C 0 0 0 0 0 0 4.3900 1.6300 0.0000 C 0 0 0 0 0 0 5.0800 1.2100 0.0000 C 0 0 0 0 0 0 5.0800 0.3900 0.0000 N 0 0 0 0 0 0 5.8100 -0.0100 0.0000 C 0 0 0 0 0 0 5.8100 -0.8400 0.0000 C 0 0 0 0 0 0 4.3900 -0.8400 0.0000 C 0 0 0 0 0 0 4.3900 -0.0100 0.0000 C 0 0 0 0 0 0 1.5200 1.6300 0.0000 O 0 0 0 0 0 0 -1.0200 1.2100 0.0000 C 0 0 0 0 0 0 -0.3000 1.6500 0.0000 C 0 0 0 0 0 0 -0.3000 2.4800 0.0000 C 0 0 0 0 0 0 -1.0600 2.8700 0.0000 C 0 0 0 0 0 0 -1.7600 2.4500 0.0000 C 0 0 0 0 0 0 -1.7600 1.6300 0.0000 C 0 0 0 0 0 0 -2.4900 -1.1500 0.0000 C 0 0 0 0 0 0 -3.3200 -1.2300 0.0000 N 0 0 0 0 0 0 -3.8200 -0.5800 0.0000 C 0 0 0 0 0 0 -4.6500 -0.6900 0.0000 C 0 0 0 0 0 0 -5.1800 -0.0600 0.0000 C 0 0 0 0 0 0 -4.8900 0.7000 0.0000 N 0 0 0 0 0 0 -4.0900 0.8200 0.0000 C 0 0 0 0 0 0 -3.8000 1.5900 0.0000 C 0 0 0 0 0 0 -5.1300 2.0900 0.0000 C 0 0 0 0 0 0 -5.4200 1.3300 0.0000 C 0 0 0 0 0 0 -1.9700 -1.8000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 4 1 0 1 28 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 11 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 21 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 20 1 0 17 18 1 0 18 19 1 0 19 20 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 28 29 1 0 28 38 2 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 37 1 0 34 35 1 0 35 36 1 0 36 37 1 0 M END > (5747) ST018794 > (5747) C32H44N4O2 > (5747) 516.727111816406 > (5747) 2 HCl/2 H2O > (5747) 72 > (5747) C > (5747) 10 > (5747) MyriaScreenII > (5747) http://myriascreen.com/ > (5747) C1(C(c2ccccc2)C(C1c1ccccc1)C(=O)NCCCN1CCCC1)C(=O)NCCCN1CCCC1 > (5747) {2,4-diphenyl-3-[N-(3-pyrrolidinylpropyl)carbamoyl]cyclobutyl}-N-(3-pyrrolidin ylpropyl)carboxamide > (5747) 6 > (5747) 2 > (5747) 8 > (5747) -6.81703519821167 > (5747) 7.72269439697266 > (5747) 2 > (5747) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.3100 0.7700 0.0000 C 0 0 0 0 0 0 2.1700 1.2800 0.0000 C 0 0 0 0 0 0 3.0400 0.8000 0.0000 C 0 0 0 0 0 0 3.9000 1.3100 0.0000 C 0 0 0 0 0 0 3.8700 2.3000 0.0000 C 0 0 0 0 0 0 3.0000 2.7800 0.0000 C 0 0 0 0 0 0 2.1400 2.2800 0.0000 C 0 0 0 0 0 0 4.7700 0.8300 0.0000 F 0 0 0 0 0 0 0.4500 1.2800 0.0000 O 0 0 0 0 0 0 1.3100 -0.2400 0.0000 N 0 0 0 0 0 0 0.4300 -0.7700 0.0000 C 0 0 0 0 0 0 0.4300 -1.7600 0.0000 C 0 0 0 0 0 0 -0.4300 -2.2700 0.0000 C 0 0 0 0 0 0 -1.2900 -1.7600 0.0000 C 0 0 0 0 0 0 -2.1500 -2.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -3.2600 0.0000 C 0 0 0 0 0 0 -1.3000 -3.7700 0.0000 C 0 0 0 0 0 0 -0.4300 -3.2800 0.0000 C 0 0 0 0 0 0 -1.2900 -0.7700 0.0000 N 0 0 0 0 0 0 -0.4300 -0.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 10 11 1 0 11 12 2 0 11 20 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 19 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 2 0 M END > (5748) ST018820 > (5748) C16H11FN2O > (5748) 266.274627685547 > (5748) > (5748) 72 > (5748) D > (5748) 10 > (5748) MyriaScreenII > (5748) http://myriascreen.com/ > (5748) C(Nc1cc2ccccc2nc1)(c1cc(F)ccc1)=O > (5748) (3-fluorophenyl)-N-(3-quinolyl)carboxamide > (5748) 3 > (5748) 4 > (5748) 1 > (5748) -4.14476251602173 > (5748) 3.28557300567627 > (5748) 1 > (5748) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 2.1400 -0.2300 0.0000 C 0 0 0 0 0 0 1.2900 -0.7200 0.0000 S 0 0 0 0 0 0 0.4300 -0.2300 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7200 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7100 0.0000 O 0 0 0 0 0 0 -1.2900 -0.2300 0.0000 N 0 0 0 0 0 0 -2.1500 -0.7400 0.0000 C 0 0 0 0 0 0 -3.0200 -0.2300 0.0000 C 0 0 0 0 0 0 -3.8800 -0.7400 0.0000 C 0 0 0 0 0 0 -3.8800 -1.7600 0.0000 C 0 0 0 0 0 0 -3.0200 -2.2600 0.0000 C 0 0 0 0 0 0 -2.1500 -1.7600 0.0000 C 0 0 0 0 0 0 -4.7400 -2.2700 0.0000 Cl 0 0 0 0 0 0 -4.7400 -0.2400 0.0000 Cl 0 0 0 0 0 0 2.1400 0.7800 0.0000 N 0 0 0 0 0 0 3.0100 1.2800 0.0000 C 0 0 0 0 0 0 3.0100 2.2700 0.0000 C 0 0 0 0 0 0 3.8800 0.7700 0.0000 C 0 0 0 0 0 0 3.8800 -0.2300 0.0000 C 0 0 0 0 0 0 4.7400 -0.7200 0.0000 C 0 0 0 0 0 0 3.0000 -0.7200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 21 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 14 1 0 10 11 2 0 10 13 1 0 11 12 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 M END > (5749) ST018987 > (5749) C14H13Cl2N3OS > (5749) 342.248229980469 > (5749) > (5749) 72 > (5749) E > (5749) 10 > (5749) MyriaScreenII > (5749) http://myriascreen.com/ > (5749) c1(nc(C)cc(n1)C)SCC(Nc1cc(Cl)c(cc1)Cl)=O > (5749) N-(3,4-dichlorophenyl)-2-(4,6-dimethylpyrimidin-2-ylthio)acetamide > (5749) 4 > (5749) 4 > (5749) 2 > (5749) -4.64276075363159 > (5749) 4.36584568023682 > (5749) 1 > (5749) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.7500 0.8800 0.0000 C 0 0 0 0 0 0 1.7500 0.8800 0.0000 C 0 0 0 0 0 0 2.2500 1.7400 0.0000 C 0 0 0 0 0 0 3.2400 1.7500 0.0000 O 0 0 0 0 0 0 1.7500 2.5800 0.0000 O 0 0 0 0 0 0 2.2600 0.0200 0.0000 N 0 0 0 0 0 0 3.2600 0.0200 0.0000 C 0 0 0 0 0 0 3.7700 -0.8300 0.0000 C 0 0 0 0 0 0 3.2700 -1.7300 0.0000 N 0 0 0 0 0 0 3.7300 -2.6100 0.0000 C 0 0 0 0 0 0 2.2800 -1.7300 0.0000 C 0 0 0 0 0 0 1.7800 -0.8600 0.0000 C 0 0 0 0 0 0 0.2500 1.7400 0.0000 C 0 0 0 0 0 0 -0.7500 1.7400 0.0000 C 0 0 0 0 0 0 -1.2700 2.6100 0.0000 C 0 0 0 0 0 0 -2.2700 2.6100 0.0000 C 0 0 0 0 0 0 -2.7700 1.7400 0.0000 C 0 0 0 0 0 0 -3.7700 1.7400 0.0000 C 0 0 0 0 0 0 -2.2600 0.8600 0.0000 C 0 0 0 0 0 0 -1.2600 0.8600 0.0000 C 0 0 0 0 0 0 0.7400 2.6000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 5 2 0 6 7 1 0 6 12 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 13 14 1 0 13 21 2 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 M END > (5750) ST019013 > (5750) C16H22N2O3 > (5750) 290.362365722656 > (5750) > (5750) 72 > (5750) F > (5750) 10 > (5750) MyriaScreenII > (5750) http://myriascreen.com/ > (5750) C(C(N1CCN(CC1)C)C(=O)O)C(c1ccc(cc1)C)=O > (5750) 4-(4-methylphenyl)-2-(4-methylpiperazinyl)-4-oxobutanoic acid > (5750) 5 > (5750) 4 > (5750) 4 > (5750) -3.51305651664734 > (5750) 0.954161047935486 > (5750) 3 > (5750) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 2.5600 2.7500 0.0000 C 0 0 0 0 0 0 3.2000 2.0000 0.0000 O 0 0 0 0 0 0 2.8700 1.0600 0.0000 C 0 0 0 0 0 0 3.5200 0.2800 0.0000 C 0 0 0 0 0 0 3.1700 -0.6700 0.0000 C 0 0 0 0 0 0 2.1700 -0.8400 0.0000 C 0 0 0 0 0 0 1.5200 -0.0700 0.0000 C 0 0 0 0 0 0 1.8700 0.8800 0.0000 C 0 0 0 0 0 0 1.8300 -1.7700 0.0000 N 0 0 0 0 0 0 2.3800 -2.6300 0.0000 C 0 0 0 0 0 0 1.7500 -3.3900 0.0000 C 0 0 0 0 0 0 0.8100 -3.0000 0.0000 C 0 0 0 0 0 0 0.8800 -2.0300 0.0000 C 0 0 0 0 0 0 0.1100 -1.4000 0.0000 O 0 0 0 0 0 0 -0.0600 -3.4900 0.0000 S 0 0 0 0 0 0 -0.9200 -2.9900 0.0000 C 0 0 0 0 0 0 -0.9200 -1.9900 0.0000 C 0 0 0 0 0 0 -1.7900 -1.4800 0.0000 C 0 0 0 0 0 0 -2.6500 -1.9900 0.0000 C 0 0 0 0 0 0 -3.5200 -1.4800 0.0000 C 0 0 0 0 0 0 -2.6500 -2.9900 0.0000 C 0 0 0 0 0 0 -1.7900 -3.4900 0.0000 C 0 0 0 0 0 0 3.3700 -2.7000 0.0000 O 0 0 0 0 0 0 1.9200 3.4900 0.0000 F 0 0 0 0 0 0 1.8000 2.0900 0.0000 F 0 0 0 0 0 0 3.3200 3.4000 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 1 0 9 13 1 0 10 11 1 0 10 23 2 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 16 17 2 0 16 22 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 M END > (5751) ST019068 > (5751) C18H14F3NO3S > (5751) 381.375305175781 > (5751) > (5751) 72 > (5751) G > (5751) 10 > (5751) MyriaScreenII > (5751) http://myriascreen.com/ > (5751) C(Oc1ccc(cc1)N1C(=O)CC(C1=O)Sc1ccc(C)cc1)(F)(F)F > (5751) 3-(4-methylphenylthio)-1-[4-(trifluoromethoxy)phenyl]azolidine-2,5-dione > (5751) 4 > (5751) 4 > (5751) 1 > (5751) -4.42367601394653 > (5751) 2.93551707267761 > (5751) 3 > (5751) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -5.5500 1.4600 0.0000 C 0 0 0 0 0 0 -4.6800 0.9500 0.0000 C 0 0 0 0 0 0 -3.8000 1.4500 0.0000 O 0 0 0 0 0 0 -2.9200 0.9400 0.0000 C 0 0 0 0 0 0 -2.9200 -0.0700 0.0000 C 0 0 0 0 0 0 -2.0500 -0.5800 0.0000 C 0 0 0 0 0 0 -1.1700 -0.0700 0.0000 C 0 0 0 0 0 0 -1.1700 0.9400 0.0000 C 0 0 0 0 0 0 -2.0500 1.4500 0.0000 C 0 0 0 0 0 0 -0.3000 -0.5800 0.0000 N 0 0 0 0 0 0 0.5800 -0.0800 0.0000 C 0 0 0 0 0 0 1.4600 -0.5900 0.0000 C 0 0 0 0 0 0 2.3300 -0.1000 0.0000 S 0 0 0 0 0 0 3.1600 -0.5400 0.0000 C 0 0 0 0 0 0 3.5100 -1.4600 0.0000 N 0 0 0 0 0 0 4.5100 -1.4600 0.0000 N 0 0 0 0 0 0 4.7900 -0.4500 0.0000 C 0 0 0 0 0 0 5.5500 -0.1100 0.0000 C 0 0 0 0 0 0 3.9500 0.1100 0.0000 S 0 0 0 0 0 0 0.5800 0.9200 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 M END > (5752) ST019069 > (5752) C13H15N3O2S2 > (5752) 309.413116455078 > (5752) > (5752) 72 > (5752) H > (5752) 10 > (5752) MyriaScreenII > (5752) http://myriascreen.com/ > (5752) CCOc1ccc(NC(CSc2sc(nn2)C)=O)cc1 > (5752) N-(4-ethoxyphenyl)-2-(5-methyl(1,3,4-thiadiazol-2-ylthio))acetamide > (5752) 5 > (5752) 4 > (5752) 4 > (5752) -4.20683574676514 > (5752) 3.24731183052063 > (5752) 2 > (5752) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.8400 -0.4200 0.0000 C 0 0 0 0 0 0 1.8500 -0.4200 0.0000 C 0 0 0 0 0 0 2.3300 0.4800 0.0000 C 0 0 0 0 0 0 3.3000 0.4800 0.0000 C 0 0 0 0 0 0 3.7800 -0.4200 0.0000 C 0 0 0 0 0 0 3.3200 -1.2900 0.0000 C 0 0 0 0 0 0 2.3900 -1.2900 0.0000 C 0 0 0 0 0 0 4.7700 -0.4200 0.0000 N 0 0 0 0 0 0 5.2300 -1.2900 0.0000 O 0 0 0 0 0 0 5.2500 0.4400 0.0000 O 0 0 0 0 0 0 0.3600 -1.2900 0.0000 O 0 0 0 0 0 0 0.3100 0.4200 0.0000 O 0 0 0 0 0 0 -0.6900 0.4200 0.0000 C 0 0 0 0 0 0 -1.2100 1.2900 0.0000 C 0 0 0 0 0 0 -2.2300 1.2900 0.0000 C 0 0 0 0 0 0 -2.7200 0.4100 0.0000 C 0 0 0 0 0 0 -3.7200 0.4100 0.0000 C 0 0 0 0 0 0 -4.2600 -0.4100 0.0000 S 0 0 0 0 0 0 -5.2400 -0.0900 0.0000 C 0 0 0 0 0 0 -5.2500 0.9000 0.0000 C 0 0 0 0 0 0 -4.2700 1.1900 0.0000 S 0 0 0 0 0 0 -2.2000 -0.4700 0.0000 C 0 0 0 0 0 0 -1.1800 -0.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 10 2 0 12 13 1 0 13 14 2 0 13 23 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 22 1 0 17 18 1 0 17 21 1 0 18 19 1 0 19 20 1 0 20 21 1 0 22 23 2 0 M CHG 2 8 1 9 -1 M END > (5753) ST019086 > (5753) C16H13NO4S2 > (5753) 347.415557861328 > (5753) > (5753) 72 > (5753) A > (5753) 11 > (5753) MyriaScreenII > (5753) http://myriascreen.com/ > (5753) C(=O)(c1ccc(cc1)[N+]([O-])=O)Oc1ccc(cc1)C1SCCS1 > (5753) 4-(1,3-dithiolan-2-yl)phenyl 4-nitrobenzoate > (5753) 5 > (5753) 4 > (5753) 1 > (5753) -5.1598219871521 > (5753) 5.59377717971802 > (5753) 4 > (5753) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -4.2700 2.3500 0.0000 C 0 0 0 0 0 0 -4.2700 1.3700 0.0000 O 0 0 0 0 0 0 -3.4100 0.8800 0.0000 C 0 0 0 0 0 0 -3.4100 -0.1400 0.0000 C 0 0 0 0 0 0 -2.5400 -0.6400 0.0000 C 0 0 0 0 0 0 -1.6700 -0.1400 0.0000 C 0 0 0 0 0 0 -1.6700 0.8800 0.0000 C 0 0 0 0 0 0 -2.5400 1.3800 0.0000 C 0 0 0 0 0 0 -0.8000 -0.6400 0.0000 N 0 0 0 0 0 0 0.0800 -0.1500 0.0000 C 0 0 0 0 0 0 0.9400 -0.6500 0.0000 C 0 0 0 0 0 0 1.8100 -0.1600 0.0000 S 0 0 0 0 0 0 2.6700 -0.6400 0.0000 C 0 0 0 0 0 0 3.5600 -0.2200 0.0000 N 0 0 0 0 0 0 4.2700 -0.8900 0.0000 N 0 0 0 0 0 0 3.8000 -1.8000 0.0000 C 0 0 0 0 0 0 2.8200 -1.6500 0.0000 N 0 0 0 0 0 0 2.1300 -2.3500 0.0000 C 0 0 0 0 0 0 0.0800 0.8500 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 19 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 M END > (5754) ST019152 > (5754) C12H14N4O2S > (5754) 278.334930419922 > (5754) > (5754) 72 > (5754) B > (5754) 11 > (5754) MyriaScreenII > (5754) http://myriascreen.com/ > (5754) COc1ccc(NC(CSc2n(cnn2)C)=O)cc1 > (5754) N-(4-methoxyphenyl)-2-(4-methyl(1,2,4-triazol-3-ylthio))acetamide > (5754) 6 > (5754) 4 > (5754) 3 > (5754) -3.81112313270569 > (5754) 2.31779479980469 > (5754) 2 > (5754) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -3.4500 -3.0000 0.0000 C 0 0 0 0 0 0 -2.5900 -2.5000 0.0000 C 0 0 0 0 0 0 -2.5900 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7200 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7200 0.0000 0.0000 C 0 0 0 0 0 0 -0.8600 0.5000 0.0000 O 0 0 0 0 0 0 -2.5900 0.5000 0.0000 N 0 0 0 0 0 0 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -3.4700 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3200 -1.5000 0.0000 C 0 0 0 0 0 0 -4.3200 -2.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 O 0 0 0 0 0 0 -2.5900 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -0.8600 1.5000 0.0000 O 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 1.7400 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 1.5000 0.0000 C 0 0 0 0 0 0 3.4700 2.0000 0.0000 C 0 0 0 0 0 0 4.3300 1.5000 0.0000 F 0 0 0 0 0 0 4.3300 2.5100 0.0000 F 0 0 0 0 0 0 3.4700 3.0000 0.0000 F 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 1.7400 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 -0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 -1.7200 -3.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 2 3 2 0 2 30 1 0 3 4 1 0 3 9 1 0 4 5 1 0 4 28 2 0 5 6 2 0 5 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 8 12 2 0 9 10 2 0 10 11 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 27 2 0 17 18 2 0 17 26 1 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 1 0 20 22 1 0 20 23 1 0 24 25 1 0 25 26 2 0 28 29 1 0 29 30 2 0 M END > (5755) ST019167 > (5755) C22H14F3NO4 > (5755) 413.352722167969 > (5755) > (5755) 72 > (5755) C > (5755) 11 > (5755) MyriaScreenII > (5755) http://myriascreen.com/ > (5755) c1c2c3c(c(n(c(c3cc1)=O)CCOC(c1cc(C(F)(F)F)ccc1)=O)=O)ccc2 > (5755) > (5755) 5 > (5755) 4 > (5755) 4 > (5755) -4.82004737854004 > (5755) 3.48102402687073 > (5755) 4 > (5755) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 4.1900 -0.9600 0.0000 C 0 0 0 0 0 0 3.3500 -1.4500 0.0000 C 0 0 0 0 0 0 2.5200 -0.9600 0.0000 N 0 0 0 0 0 0 2.5200 0.0100 0.0000 C 0 0 0 0 0 0 3.3500 0.4900 0.0000 S 0 0 0 0 0 0 1.6800 0.4900 0.0000 S 0 0 0 0 0 0 0.8400 0.0100 0.0000 C 0 0 0 0 0 0 0.8400 -0.9600 0.0000 C 0 0 0 0 0 0 0.0000 -1.4500 0.0000 O 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.0100 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9600 0.0000 C 0 0 0 0 0 0 -1.6800 -1.4500 0.0000 C 0 0 0 0 0 0 -2.5200 -0.9600 0.0000 C 0 0 0 0 0 0 -2.5200 0.0100 0.0000 C 0 0 0 0 0 0 -1.6800 0.4900 0.0000 C 0 0 0 0 0 0 -3.3500 0.4900 0.0000 N 0 0 0 0 0 0 -4.1900 0.0100 0.0000 O 0 0 0 0 0 0 -3.3500 1.4500 0.0000 O 0 0 0 0 0 0 -3.3500 -1.4500 0.0000 O 0 0 0 0 0 0 -4.1900 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 10 2 0 8 9 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 20 1 0 15 16 2 0 15 17 1 0 17 18 2 0 17 19 1 0 20 21 1 0 M CHG 2 17 1 19 -1 M END > (5756) ST019170 > (5756) C13H12N2O4S2 > (5756) 324.38134765625 > (5756) > (5756) 72 > (5756) D > (5756) 11 > (5756) MyriaScreenII > (5756) http://myriascreen.com/ > (5756) CCN1C(SC(/C1=O)=C/c1cc([N+]([O-])=O)c(cc1)OC)=S > (5756) 3-ethyl-5-[(4-methoxy-3-nitrophenyl)methylene]-2-thioxo-1,3-thiazolidin-4-one > (5756) 6 > (5756) 4 > (5756) 3 > (5756) -4.01266288757324 > (5756) 2.19020509719849 > (5756) 4 > (5756) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.2600 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2400 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 0.4400 -1.2500 0.0000 C 0 0 0 0 0 0 1.3100 -1.7500 0.0000 C 0 0 0 0 0 0 1.3100 -2.7500 0.0000 C 0 0 0 0 0 0 2.1700 -3.2500 0.0000 C 0 0 0 0 0 0 3.0300 -2.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.7500 0.0000 O 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1700 0.2600 0.0000 C 0 0 0 0 0 0 0.4300 -0.2400 0.0000 O 0 0 0 0 0 0 -0.4300 1.2500 0.0000 N 0 0 0 0 0 0 0.4400 1.7500 0.0000 C 0 0 0 0 0 0 0.4400 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 3.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 18 1 0 2 3 2 0 2 16 1 0 3 4 1 0 3 13 1 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (5757) ST019191 > (5757) C20H21NO2 > (5757) 307.392272949219 > (5757) > (5757) 72 > (5757) E > (5757) 11 > (5757) MyriaScreenII > (5757) http://myriascreen.com/ > (5757) C(c1c(C(Cc2ccccc2)=O)cccc1)(N1CCCCC1)=O > (5757) 2-phenyl-1-[2-(piperidylcarbonyl)phenyl]ethan-1-one > (5757) 3 > (5757) 4 > (5757) 3 > (5757) -4.92008781433105 > (5757) 4.60070848464966 > (5757) 2 > (5757) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.6400 1.8800 0.0000 C 0 0 0 0 0 0 -1.4600 1.4000 0.0000 C 0 0 0 0 0 0 -1.4600 0.4600 0.0000 C 0 0 0 0 0 0 -0.6400 -0.0100 0.0000 C 0 0 0 0 0 0 -0.6300 -0.9500 0.0000 C 0 0 0 0 0 0 0.1800 -1.4100 0.0000 C 0 0 0 0 0 0 0.1900 -2.3500 0.0000 C 0 0 0 0 0 0 1.0000 -2.8200 0.0000 C 0 0 0 0 0 0 1.8100 -2.3400 0.0000 C 0 0 0 0 0 0 1.8100 -1.4000 0.0000 C 0 0 0 0 0 0 0.9900 -0.9400 0.0000 C 0 0 0 0 0 0 0.1600 0.4600 0.0000 O 0 0 0 0 0 0 -2.2800 -0.0100 0.0000 C 0 0 0 0 0 0 -3.0900 0.4600 0.0000 C 0 0 0 0 0 0 -3.0900 1.4000 0.0000 C 0 0 0 0 0 0 -2.2800 1.8800 0.0000 C 0 0 0 0 0 0 0.1800 1.4100 0.0000 O 0 0 0 0 0 0 -0.6200 4.2800 0.0000 N 0 0 0 0 0 0 0.2000 4.7600 0.0000 C 0 0 0 0 0 0 0.2000 5.7000 0.0000 C 0 0 0 0 0 0 -0.6200 6.1700 0.0000 O 0 0 0 0 0 0 -1.4400 5.7000 0.0000 C 0 0 0 0 0 0 -1.4400 4.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 18 1 0 2 3 2 0 2 16 1 0 3 4 1 0 3 13 1 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (5758) ST019205 > (5758) C19H19NO3 > (5758) 309.364807128906 > (5758) > (5758) 72 > (5758) F > (5758) 11 > (5758) MyriaScreenII > (5758) http://myriascreen.com/ > (5758) C(c1c(C(Cc2ccccc2)=O)cccc1)(N1CCOCC1)=O > (5758) 1-[2-(morpholin-4-ylcarbonyl)phenyl]-2-phenylethan-1-one > (5758) 4 > (5758) 4 > (5758) 3 > (5758) -4.38056993484497 > (5758) 2.89348077774048 > (5758) 3 > (5758) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 5.2000 1.2500 0.0000 C 0 0 0 0 0 0 4.3300 1.7500 0.0000 C 0 0 0 0 0 0 3.4700 1.2500 0.0000 C 0 0 0 0 0 0 3.4700 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 5.2000 0.2500 0.0000 C 0 0 0 0 0 0 6.0600 -0.2500 0.0000 Cl 0 0 0 0 0 0 2.6000 -0.2500 0.0000 N 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 N 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 O 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 N 0 0 0 0 0 0 -2.5900 -1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2500 0.0000 C 0 0 0 0 0 0 -5.1900 0.2500 0.0000 O 0 0 0 0 0 0 -6.0600 -0.2500 0.0000 C 0 0 0 0 0 0 -6.0600 -1.2500 0.0000 C 0 0 0 0 0 0 -5.1900 -1.7500 0.0000 O 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 8 27 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 26 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 18 25 1 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 23 24 1 0 24 25 1 0 26 27 1 0 M END > (5759) ST019226 > (5759) C20H22ClN3O3 > (5759) 387.865814208984 > (5759) > (5759) 72 > (5759) G > (5759) 11 > (5759) MyriaScreenII > (5759) http://myriascreen.com/ > (5759) c1ccc(N2CCN(CC2)CC(Nc2cc3OCCOc3cc2)=O)cc1Cl > (5759) N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[4-(3-chlorophenyl)piperazinyl]acetami de > (5759) 6 > (5759) 4 > (5759) 1 > (5759) -4.59753370285034 > (5759) 3.13776803016663 > (5759) 3 > (5759) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 5.2300 0.7600 0.0000 C 0 0 0 0 0 0 4.3500 0.2400 0.0000 C 0 0 0 0 0 0 4.3600 -0.7600 0.0000 C 0 0 0 0 0 0 3.4400 -1.2700 0.0000 N 0 0 0 0 0 0 2.6000 -0.7800 0.0000 C 0 0 0 0 0 0 2.5900 0.2400 0.0000 C 0 0 0 0 0 0 3.4700 0.7500 0.0000 C 0 0 0 0 0 0 1.6000 -0.8000 0.0000 S 0 0 0 0 0 0 0.5700 -0.4700 0.0000 C 0 0 0 0 0 0 -0.3600 -0.8000 0.0000 C 0 0 0 0 0 0 -0.3600 -1.7800 0.0000 O 0 0 0 0 0 0 -1.3400 -0.8000 0.0000 N 0 0 0 0 0 0 -2.3200 -0.8000 0.0000 C 0 0 0 0 0 0 -2.8200 0.0500 0.0000 C 0 0 0 0 0 0 -3.7900 0.0400 0.0000 C 0 0 0 0 0 0 -4.2800 -0.8100 0.0000 C 0 0 0 0 0 0 -5.2600 -0.8100 0.0000 C 0 0 0 0 0 0 -5.9500 -0.1300 0.0000 C 0 0 0 0 0 0 -6.1100 -1.3100 0.0000 C 0 0 0 0 0 0 -3.7900 -1.6600 0.0000 C 0 0 0 0 0 0 -2.8000 -1.6600 0.0000 C 0 0 0 0 0 0 5.5000 -0.2300 0.0000 F 0 0 0 0 0 0 5.2300 1.7800 0.0000 F 0 0 0 0 0 0 6.1100 0.2500 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 13 21 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 20 21 2 0 M END > (5760) ST019283 > (5760) C17H17F3N2OS > (5760) 354.396057128906 > (5760) > (5760) 72 > (5760) H > (5760) 11 > (5760) MyriaScreenII > (5760) http://myriascreen.com/ > (5760) C(c1cnc(cc1)SCC(Nc1ccc(cc1)C(C)C)=O)(F)(F)F > (5760) N-[4-(methylethyl)phenyl]-2-[5-(trifluoromethyl)(2-pyridylthio)]acetamide > (5760) 3 > (5760) 4 > (5760) 3 > (5760) -4.96476554870605 > (5760) 5.33350133895874 > (5760) 1 > (5760) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.3800 -6.6600 0.0000 C 0 0 0 0 0 0 0.5700 -6.8300 0.0000 C 0 0 0 0 0 0 1.2000 -6.0900 0.0000 N 0 0 0 0 0 0 0.8700 -5.1700 0.0000 C 0 0 0 0 0 0 -0.0900 -5.0000 0.0000 N 0 0 0 0 0 0 -0.4200 -4.0900 0.0000 C 0 0 0 0 0 0 -1.3800 -3.9200 0.0000 C 0 0 0 0 0 0 -1.7100 -3.0000 0.0000 C 0 0 0 0 0 0 -2.6700 -2.8300 0.0000 C 0 0 0 0 0 0 -3.0100 -1.9200 0.0000 C 0 0 0 0 0 0 1.4900 -4.4300 0.0000 N 0 0 0 0 0 0 2.4500 -4.6000 0.0000 C 0 0 0 0 0 0 3.0800 -3.8500 0.0000 C 0 0 0 0 0 0 2.7500 -2.9400 0.0000 N 0 0 0 0 0 0 1.7900 -2.7700 0.0000 C 0 0 0 0 0 0 1.1600 -3.5100 0.0000 C 0 0 0 0 0 0 3.3700 -2.1900 0.0000 C 0 0 0 0 0 0 4.2200 -1.7000 0.0000 C 0 0 0 0 0 0 0.9100 -7.7500 0.0000 N 0 0 0 0 0 0 0.2800 -8.4900 0.0000 C 0 0 0 0 0 0 -0.6800 -8.3200 0.0000 N 0 0 0 0 0 0 -1.0100 -7.4100 0.0000 C 0 0 0 0 0 0 -1.9700 -7.2400 0.0000 O 0 0 0 0 0 0 0.6100 -9.4100 0.0000 O 0 0 0 0 0 0 1.8700 -7.9200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 19 20 1 0 19 25 1 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 2 0 M END > (5761) L217603 > (5761) C17H28N6O2 > (5761) 348.448547363281 > (5761) > (5761) 73 > (5761) A > (5761) 2 > (5761) MyriaScreenII > (5761) http://myriascreen.com/ > (5761) c12c(nc(n2CCCCC)N2CCN(CC2)CC)n(c([nH]c1=O)=O)C > (5761) 8-(4-ethylpiperazinyl)-3-methyl-7-pentyl-1,3,7-trihydropurine-2,6-dione > (5761) 8 > (5761) 4 > (5761) 4 > (5761) -4.12848615646362 > (5761) 1.61417007446289 > (5761) 2 > (5761) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 N 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.8300 -0.9600 0.0000 N 0 0 0 0 0 0 1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 2.5000 -0.9600 0.0000 C 0 0 0 0 0 0 3.3300 -0.4800 0.0000 O 0 0 0 0 0 0 4.1600 -0.9600 0.0000 C 0 0 0 0 0 0 -2.5000 -0.9600 0.0000 N 0 0 0 0 0 0 -3.3300 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3300 0.4800 0.0000 N 0 0 0 0 0 0 -2.5000 0.9600 0.0000 C 0 0 0 0 0 0 -2.5000 1.9200 0.0000 O 0 0 0 0 0 0 -4.1600 -0.9600 0.0000 O 0 0 0 0 0 0 -2.5000 -1.9200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 M END > (5762) L217840 > (5762) C9H13N5O3 > (5762) 239.234115600586 > (5762) > (5762) 73 > (5762) B > (5762) 2 > (5762) MyriaScreenII > (5762) http://myriascreen.com/ > (5762) c12c(nc([nH]2)NCCOC)n(c([nH]c1=O)=O)C > (5762) 8-[(2-methoxyethyl)amino]-3-methyl-1,3,7-trihydropurine-2,6-dione > (5762) 8 > (5762) 4 > (5762) 3 > (5762) -2.20765328407288 > (5762) -1.95410001277924 > (5762) 3 > (5762) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.0500 1.4200 0.0000 C 0 0 0 0 0 0 -2.0500 0.4700 0.0000 C 0 0 0 0 0 0 -1.2300 0.0000 0.0000 N 0 0 0 0 0 0 -0.4100 0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 1.4200 0.0000 N 0 0 0 0 0 0 0.4100 1.9000 0.0000 C 0 0 0 0 0 0 0.4100 2.8500 0.0000 C 0 0 0 0 0 0 -0.4100 3.3200 0.0000 C 0 0 0 0 0 0 1.2300 3.3200 0.0000 C 0 0 0 0 0 0 0.4100 0.0000 0.0000 N 0 0 0 0 0 0 0.4100 -0.9500 0.0000 C 0 0 0 0 0 0 1.2300 -1.4200 0.0000 C 0 0 0 0 0 0 2.0500 -0.9500 0.0000 C 0 0 0 0 0 0 2.8800 -1.4200 0.0000 N 0 0 0 0 0 0 2.8800 -2.3700 0.0000 C 0 0 0 0 0 0 3.7000 -2.8500 0.0000 N 0 0 0 0 0 0 4.5200 -1.4200 0.0000 C 0 0 0 0 0 0 3.7000 -0.9500 0.0000 C 0 0 0 0 0 0 -2.8800 0.0000 0.0000 N 0 0 0 0 0 0 -3.7000 0.4700 0.0000 C 0 0 0 0 0 0 -3.7000 1.4200 0.0000 N 0 0 0 0 0 0 -2.8800 1.9000 0.0000 C 0 0 0 0 0 0 -2.8800 2.8500 0.0000 O 0 0 0 0 0 0 -4.5200 0.0000 0.0000 O 0 0 0 0 0 0 -2.8800 -0.9500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 18 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 19 25 1 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 2 0 M END > (5763) L217905 > (5763) C16H21N7O2 > (5763) 343.388732910156 > (5763) > (5763) 73 > (5763) C > (5763) 2 > (5763) MyriaScreenII > (5763) http://myriascreen.com/ > (5763) c12c(nc(n2CC(C)=C)NCCCn2cncc2)n(c([nH]c1=O)=O)C > (5763) 8-[(3-imidazolylpropyl)amino]-3-methyl-7-(2-methylprop-2-enyl)-1,3,7-trihydrop urine-2,6-dione > (5763) 9 > (5763) 4 > (5763) 6 > (5763) -3.76159501075745 > (5763) 0.902224540710449 > (5763) 2 > (5763) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 2.1800 0.0000 C 0 0 0 0 0 0 2.1000 2.6600 0.0000 C 0 0 0 0 0 0 0.4200 2.6600 0.0000 C 0 0 0 0 0 0 1.2600 -0.7300 0.0000 N 0 0 0 0 0 0 1.2600 -1.6900 0.0000 C 0 0 0 0 0 0 2.1000 -2.1800 0.0000 C 0 0 0 0 0 0 2.9300 -1.6900 0.0000 C 0 0 0 0 0 0 3.7700 -2.1800 0.0000 N 0 0 0 0 0 0 -2.1000 -0.7300 0.0000 N 0 0 0 0 0 0 -2.9300 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9300 0.7300 0.0000 N 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 2.1800 0.0000 O 0 0 0 0 0 0 -3.7700 -0.7300 0.0000 O 0 0 0 0 0 0 -2.1000 -1.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 15 21 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 M END > (5764) L217921 > (5764) C13H20N6O2 > (5764) 292.341033935547 > (5764) > (5764) 73 > (5764) D > (5764) 2 > (5764) MyriaScreenII > (5764) http://myriascreen.com/ > (5764) c12c(nc(n2CC(=C)C)NCCCN)n(c([nH]c1=O)=O)C > (5764) 8-[(3-aminopropyl)amino]-3-methyl-7-(2-methylprop-2-enyl)-1,3,7-trihydropurine -2,6-dione > (5764) 8 > (5764) 4 > (5764) 5 > (5764) -2.94702982902527 > (5764) -0.566843152046204 > (5764) 2 > (5764) 4 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.1100 1.4600 0.0000 C 0 0 0 0 0 0 -2.1100 0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 0.0000 0.0000 N 0 0 0 0 0 0 -0.4200 0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 1.4600 0.0000 N 0 0 0 0 0 0 0.4200 0.0000 0.0000 N 0 0 0 0 0 0 0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 1.2600 -1.4600 0.0000 C 0 0 0 0 0 0 2.1100 -0.9700 0.0000 N 0 0 0 0 0 0 2.1100 0.0000 0.0000 C 0 0 0 0 0 0 1.2600 0.4900 0.0000 C 0 0 0 0 0 0 2.9500 -1.4600 0.0000 C 0 0 0 0 0 0 2.9500 -2.4300 0.0000 C 0 0 0 0 0 0 3.7900 -2.9200 0.0000 C 0 0 0 0 0 0 4.6400 -2.4300 0.0000 C 0 0 0 0 0 0 4.6400 -1.4600 0.0000 C 0 0 0 0 0 0 3.7900 -0.9700 0.0000 C 0 0 0 0 0 0 -2.9500 0.0000 0.0000 N 0 0 0 0 0 0 -3.7900 0.4900 0.0000 C 0 0 0 0 0 0 -3.7900 1.4600 0.0000 N 0 0 0 0 0 0 -2.9500 1.9500 0.0000 C 0 0 0 0 0 0 -2.9500 2.9200 0.0000 O 0 0 0 0 0 0 -4.6400 0.0000 0.0000 O 0 0 0 0 0 0 -2.9500 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 1 0 18 24 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 M END > (5765) L217972 > (5765) C16H18N6O2 > (5765) 326.358154296875 > (5765) > (5765) 73 > (5765) E > (5765) 2 > (5765) MyriaScreenII > (5765) http://myriascreen.com/ > (5765) c12c(nc([nH]2)N2CCN(CC2)c2ccccc2)n(c([nH]c1=O)=O)C > (5765) 3-methyl-8-(4-phenylpiperazinyl)-1,3,7-trihydropurine-2,6-dione > (5765) 8 > (5765) 4 > (5765) 0 > (5765) -3.69798254966736 > (5765) 1.02208125591278 > (5765) 2 > (5765) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.4800 0.7100 0.0000 C 0 0 0 0 0 0 -2.4800 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6500 -0.7100 0.0000 N 0 0 0 0 0 0 -0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 0.7100 0.0000 N 0 0 0 0 0 0 0.0000 1.1900 0.0000 C 0 0 0 0 0 0 0.8300 0.7100 0.0000 C 0 0 0 0 0 0 1.6500 1.1900 0.0000 S 0 0 0 0 0 0 2.4800 0.7100 0.0000 C 0 0 0 0 0 0 2.4800 -0.2400 0.0000 N 0 0 0 0 0 0 4.1300 -0.2400 0.0000 C 0 0 0 0 0 0 4.1300 0.7100 0.0000 C 0 0 0 0 0 0 3.3000 1.1900 0.0000 S 0 0 0 0 0 0 4.9500 -0.7200 0.0000 C 0 0 0 0 0 0 0.0000 -0.7100 0.0000 N 0 0 0 0 0 0 0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 1.6500 -0.7100 0.0000 C 0 0 0 0 0 0 1.6500 -1.6700 0.0000 O 0 0 0 0 0 0 0.8300 -2.1500 0.0000 C 0 0 0 0 0 0 0.0000 -1.6700 0.0000 C 0 0 0 0 0 0 -3.3000 -0.7100 0.0000 N 0 0 0 0 0 0 -4.1300 -0.2400 0.0000 C 0 0 0 0 0 0 -4.1300 0.7100 0.0000 N 0 0 0 0 0 0 -3.3000 1.1900 0.0000 C 0 0 0 0 0 0 -3.3000 2.1500 0.0000 O 0 0 0 0 0 0 -4.9500 -0.7100 0.0000 O 0 0 0 0 0 0 -3.3000 -1.6700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 21 27 1 0 22 23 1 0 22 26 2 0 23 24 1 0 24 25 2 0 M END > (5766) L218189 > (5766) C16H20N6O3S2 > (5766) 408.505432128906 > (5766) > (5766) 73 > (5766) F > (5766) 2 > (5766) MyriaScreenII > (5766) http://myriascreen.com/ > (5766) c12c(nc(n2CCSc2nc(cs2)C)N2CCOCC2)n(c([nH]c1=O)=O)C > (5766) 3-methyl-7-[2-(4-methyl(1,3-thiazol-2-ylthio))ethyl]-8-morpholin-4-yl-1,3,7-tr ihydropurine-2,6-dione > (5766) 9 > (5766) 4 > (5766) 4 > (5766) -3.98957920074463 > (5766) 0.708558201789856 > (5766) 3 > (5766) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -2.4800 0.7800 0.0000 C 0 0 0 0 0 0 -2.4800 -0.1800 0.0000 C 0 0 0 0 0 0 -1.6500 -0.6600 0.0000 N 0 0 0 0 0 0 -0.8300 -0.1800 0.0000 C 0 0 0 0 0 0 -0.8300 0.7800 0.0000 N 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.8300 0.7800 0.0000 C 0 0 0 0 0 0 1.6500 1.2500 0.0000 S 0 0 0 0 0 0 2.4800 0.7800 0.0000 C 0 0 0 0 0 0 2.4800 -0.1800 0.0000 N 0 0 0 0 0 0 4.1400 -0.1800 0.0000 C 0 0 0 0 0 0 4.1400 0.7800 0.0000 C 0 0 0 0 0 0 3.3100 1.2500 0.0000 S 0 0 0 0 0 0 4.9600 -0.6600 0.0000 C 0 0 0 0 0 0 0.0000 -0.6600 0.0000 N 0 0 0 0 0 0 0.8200 -0.1700 0.0000 C 0 0 0 0 0 0 1.7200 -0.5200 0.0000 C 0 0 0 0 0 0 2.0000 -1.4300 0.0000 C 0 0 0 0 0 0 1.4700 -2.2200 0.0000 C 0 0 0 0 0 0 0.5200 -2.3000 0.0000 C 0 0 0 0 0 0 -0.1400 -1.6000 0.0000 C 0 0 0 0 0 0 -3.3100 -0.6600 0.0000 N 0 0 0 0 0 0 -4.1300 -0.1800 0.0000 C 0 0 0 0 0 0 -4.1300 0.7800 0.0000 N 0 0 0 0 0 0 -3.3100 1.2500 0.0000 C 0 0 0 0 0 0 -3.3100 2.2100 0.0000 O 0 0 0 0 0 0 -4.9600 -0.6600 0.0000 O 0 0 0 0 0 0 -3.3100 -1.6100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 15 16 1 0 15 21 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 22 23 1 0 22 28 1 0 23 24 1 0 23 27 2 0 24 25 1 0 25 26 2 0 M END > (5767) L218243 > (5767) C18H24N6O2S2 > (5767) 420.559814453125 > (5767) > (5767) 73 > (5767) G > (5767) 2 > (5767) MyriaScreenII > (5767) http://myriascreen.com/ > (5767) c12c(nc(n2CCSc2nc(cs2)C)N2CCCCCC2)n(c([nH]c1=O)=O)C > (5767) 8-azaperhydroepinyl-3-methyl-7-[2-(4-methyl(1,3-thiazol-2-ylthio))ethyl]-1,3,7 -trihydropurine-2,6-dione > (5767) 8 > (5767) 4 > (5767) 4 > (5767) -4.76071643829346 > (5767) 2.91348147392273 > (5767) 2 > (5767) 1 $$$$ 12131116032D http://www.chemnavigator.com 38 42 0 0 0 0 0 0 0 0999 V2000 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 N 0 0 0 0 0 0 2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 2.2500 0.0000 C 0 0 0 0 0 0 0.4300 3.2500 0.0000 C 0 0 0 0 0 0 1.3000 3.7500 0.0000 C 0 0 0 0 0 0 2.1700 3.2500 0.0000 C 0 0 0 0 0 0 2.1700 2.2500 0.0000 C 0 0 0 0 0 0 1.3000 4.7500 0.0000 O 0 0 0 0 0 0 0.4300 5.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 N 0 0 0 0 0 0 3.0300 -1.2500 0.0000 N 0 0 0 0 0 0 1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 2.1700 -2.7500 0.0000 C 0 0 0 0 0 0 2.1700 -3.7500 0.0000 C 0 0 0 0 0 0 1.3000 -4.2500 0.0000 C 0 0 0 0 0 0 0.4300 -3.7500 0.0000 C 0 0 0 0 0 0 0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 3.0300 -4.2500 0.0000 N 0 0 0 0 0 0 3.0300 -5.2500 0.0000 O 0 0 0 0 0 0 3.9000 -3.7500 0.0000 O 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 O 0 0 0 0 0 0 -2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -2.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -2.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -2.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 31 1 0 2 3 1 0 2 28 1 0 3 4 1 0 3 18 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 3 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 25 26 2 0 25 27 1 0 28 29 1 0 29 30 1 0 29 33 1 0 30 31 1 0 31 32 2 0 33 34 2 0 33 38 1 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 M CHG 2 25 1 27 -1 M END > (5768) L220388 > (5768) C30H26N4O4 > (5768) 506.561004638672 > (5768) > (5768) 73 > (5768) H > (5768) 2 > (5768) MyriaScreenII > (5768) http://myriascreen.com/ > (5768) C12=C(N(C(=C(C1c1ccc(cc1)OC)C#N)N)c1cc(ccc1C)[N+](=O)[O-])CC(CC2=O)c1ccccc1 > (5768) 2-amino-4-(4-methoxyphenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-7-phenyl-1,4,6,7, 8-pentahydroquinoline-3-carbonitrile > (5768) 8 > (5768) 2 > (5768) 0 > (5768) -6.17382001876831 > (5768) 6.23735237121582 > (5768) 4 > (5768) 2 $$$$ 12131116032D http://www.chemnavigator.com 36 40 0 0 0 0 0 0 0 0999 V2000 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 N 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 2.7500 0.0000 C 0 0 0 0 0 0 1.3000 3.2500 0.0000 C 0 0 0 0 0 0 0.4300 2.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 4.2500 0.0000 N 0 0 0 0 0 0 0.4300 4.7500 0.0000 C 0 0 0 0 0 0 2.1700 4.7500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 N 0 0 0 0 0 0 3.0300 -1.7500 0.0000 N 0 0 0 0 0 0 1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 0.4300 -3.2500 0.0000 C 0 0 0 0 0 0 0.4300 -4.2500 0.0000 C 0 0 0 0 0 0 1.3000 -4.7500 0.0000 C 0 0 0 0 0 0 2.1700 -4.2500 0.0000 C 0 0 0 0 0 0 2.1700 -3.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -4.7500 0.0000 Cl 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 O 0 0 0 0 0 0 -2.1600 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -2.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -3.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -2.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 29 1 0 2 3 1 0 2 26 1 0 3 4 1 0 3 19 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 13 15 1 0 16 17 3 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 21 25 1 0 22 23 1 0 23 24 2 0 26 27 1 0 27 28 1 0 27 31 1 0 28 29 1 0 29 30 2 0 31 32 2 0 31 36 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 M END > (5769) L220396 > (5769) C30H27ClN4O > (5769) 495.0234375 > (5769) > (5769) 73 > (5769) A > (5769) 3 > (5769) MyriaScreenII > (5769) http://myriascreen.com/ > (5769) C12=C(N(C(=C(C1c1ccc(cc1)N(C)C)C#N)N)c1cc(ccc1)Cl)CC(CC2=O)c1ccccc1 > (5769) 2-amino-4-[4-(dimethylamino)phenyl]-1-(3-chlorophenyl)-5-oxo-7-phenyl-1,4,6,7, 8-pentahydroquinoline-3-carbonitrile > (5769) 5 > (5769) 3 > (5769) 0 > (5769) -6.45383071899414 > (5769) 7.03743886947632 > (5769) 1 > (5769) 2 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 0 0 0 0 0 0999 V2000 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 2.7500 0.0000 C 0 0 0 0 0 0 0.4300 3.2500 0.0000 C 0 0 0 0 0 0 0.4300 4.2500 0.0000 C 0 0 0 0 0 0 1.3000 4.7500 0.0000 C 0 0 0 0 0 0 2.1700 4.2500 0.0000 C 0 0 0 0 0 0 2.1700 3.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 N 0 0 0 0 0 0 3.0300 -0.2500 0.0000 N 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 1.3000 -3.2500 0.0000 C 0 0 0 0 0 0 2.1700 -2.7500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -4.2500 0.0000 N 0 0 0 0 0 0 0.4300 -4.7500 0.0000 O 0 0 0 0 0 0 2.1700 -4.7500 0.0000 O 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 2.7500 0.0000 O 0 0 0 0 0 0 -2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 16 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 3 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 2 0 22 24 1 0 25 26 1 0 26 27 1 0 26 30 1 0 27 28 1 0 28 29 2 0 30 31 2 0 30 35 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 M CHG 2 22 1 24 -1 M END > (5770) L220442 > (5770) C28H22N4O3 > (5770) 462.507843017578 > (5770) > (5770) 73 > (5770) B > (5770) 3 > (5770) MyriaScreenII > (5770) http://myriascreen.com/ > (5770) C12=C(N(C(=C(C1c1ccccc1)C#N)N)c1ccc(cc1)[N+](=O)[O-])CC(CC2=O)c1ccccc1 > (5770) 2-amino-1-(4-nitrophenyl)-5-oxo-4,7-diphenyl-1,4,6,7,8-pentahydroquinoline-3-c arbonitrile > (5770) 7 > (5770) 4 > (5770) 0 > (5770) -5.78037405014038 > (5770) 5.57503318786621 > (5770) 3 > (5770) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 N 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 3.0000 0.0000 C 0 0 0 0 0 0 1.3000 3.5000 0.0000 C 0 0 0 0 0 0 2.1700 3.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 4.5000 0.0000 F 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 N 0 0 0 0 0 0 3.0300 -1.5000 0.0000 N 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -3.0000 0.0000 C 0 0 0 0 0 0 0.4300 -4.0000 0.0000 C 0 0 0 0 0 0 1.3000 -4.5000 0.0000 C 0 0 0 0 0 0 2.1700 -4.0000 0.0000 N 0 0 0 0 0 0 2.1700 -3.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 O 0 0 0 0 0 0 -2.1600 -1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -3.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 17 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 14 15 3 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 1 0 24 25 1 0 24 28 1 0 25 26 1 0 26 27 2 0 28 29 2 0 28 33 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 M END > (5771) L220485 > (5771) C27H21FN4O > (5771) 436.488494873047 > (5771) > (5771) 73 > (5771) C > (5771) 3 > (5771) MyriaScreenII > (5771) http://myriascreen.com/ > (5771) C12=C(N(C(=C(C1c1ccc(cc1)F)C#N)N)c1cccnc1)CC(CC2=O)c1ccccc1 > (5771) 2-amino-4-(4-fluorophenyl)-5-oxo-7-phenyl-1-(3-pyridyl)-1,4,6,7,8-pentahydroqu inoline-3-carbonitrile > (5771) 5 > (5771) 4 > (5771) 0 > (5771) -5.26295709609985 > (5771) 4.15837621688843 > (5771) 1 > (5771) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 N 0 0 0 0 0 0 1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 3.2500 0.0000 C 0 0 0 0 0 0 0.4300 3.7500 0.0000 C 0 0 0 0 0 0 1.3000 3.2500 0.0000 C 0 0 0 0 0 0 1.3000 2.2500 0.0000 C 0 0 0 0 0 0 0.4300 4.7500 0.0000 N 0 0 0 0 0 0 -0.4300 5.2500 0.0000 C 0 0 0 0 0 0 1.3000 5.2500 0.0000 C 0 0 0 0 0 0 2.1600 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 N 0 0 0 0 0 0 2.1600 -1.2500 0.0000 N 0 0 0 0 0 0 0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -3.7500 0.0000 C 0 0 0 0 0 0 0.4300 -4.2500 0.0000 C 0 0 0 0 0 0 1.3000 -3.7500 0.0000 C 0 0 0 0 0 0 1.3000 -2.7500 0.0000 N 0 0 0 0 0 0 0.4300 -5.2500 0.0000 Br 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1600 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 O 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 29 1 0 2 3 1 0 2 26 1 0 3 4 1 0 3 19 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 13 15 1 0 16 17 3 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 26 27 1 0 27 28 1 0 27 31 1 0 27 32 1 0 28 29 1 0 29 30 2 0 M END > (5772) L221872 > (5772) C25H26BrN5O > (5772) 492.418548583984 > (5772) > (5772) 73 > (5772) D > (5772) 3 > (5772) MyriaScreenII > (5772) http://myriascreen.com/ > (5772) C12=C(N(C(=C(C1c1ccc(cc1)N(C)C)C#N)N)c1ccc(cn1)Br)CC(CC2=O)(C)C > (5772) 2-amino-4-[4-(dimethylamino)phenyl]-1-(5-bromo(2-pyridyl))-7,7-dimethyl-5-oxo- 1,4,6,7,8-pentahydroquinoline-3-carbonitrile > (5772) 6 > (5772) 4 > (5772) 0 > (5772) -5.5535683631897 > (5772) 4.84019994735718 > (5772) 1 > (5772) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 3.5000 0.0000 C 0 0 0 0 0 0 0.4300 4.0000 0.0000 C 0 0 0 0 0 0 1.3000 3.5000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 O 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 2.1600 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 N 0 0 0 0 0 0 2.1600 -1.0000 0.0000 N 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -3.5000 0.0000 C 0 0 0 0 0 0 0.4300 -4.0000 0.0000 C 0 0 0 0 0 0 1.3000 -3.5000 0.0000 N 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 18 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 15 16 3 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 25 1 0 25 26 1 0 25 29 1 0 25 30 1 0 26 27 1 0 27 28 2 0 M END > (5773) L221902 > (5773) C24H24N4O2 > (5773) 400.480316162109 > (5773) > (5773) 73 > (5773) E > (5773) 3 > (5773) MyriaScreenII > (5773) http://myriascreen.com/ > (5773) C12=C(N(C(=C(C1c1ccccc1OC)C#N)N)c1cccnc1)CC(CC2=O)(C)C > (5773) 2-amino-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-1-(3-pyridyl)-1,4,6,7,8-pentahy droquinoline-3-carbonitrile > (5773) 6 > (5773) 4 > (5773) 2 > (5773) -4.82474279403687 > (5773) 3.22480630874634 > (5773) 2 > (5773) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 3.5000 0.0000 C 0 0 0 0 0 0 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0.8700 3.5000 0.0000 C 0 0 0 0 0 0 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 4.0000 0.0000 Br 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -3.5000 0.0000 C 0 0 0 0 0 0 0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0.8700 -3.5000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.5000 0.0000 N 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 17 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 14 15 3 0 17 18 2 0 17 22 1 0 18 19 1 0 18 23 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 3 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 M END > (5774) L222623 > (5774) C23H17BrN4O > (5774) 445.318328857422 > (5774) > (5774) 73 > (5774) F > (5774) 3 > (5774) MyriaScreenII > (5774) http://myriascreen.com/ > (5774) C12=C(N(C(=C(C1c1cccc(c1)Br)C#N)N)c1c(cccc1)C#N)CCCC2=O > (5774) 2-amino-4-(3-bromophenyl)-1-(2-cyanophenyl)-5-oxo-1,4,6,7,8-pentahydroquinolin e-3-carbonitrile > (5774) 5 > (5774) 4 > (5774) 1 > (5774) -5.07747507095337 > (5774) 4.2784743309021 > (5774) 1 > (5774) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 N 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 2.7500 0.0000 C 0 0 0 0 0 0 0.0000 3.2500 0.0000 C 0 0 0 0 0 0 0.8700 2.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 O 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 4.2500 0.0000 O 0 0 0 0 0 0 0.8700 4.7500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 N 0 0 0 0 0 0 1.7300 -1.7500 0.0000 N 0 0 0 0 0 0 0.0000 -2.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -3.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -4.2500 0.0000 C 0 0 0 0 0 0 0.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0.8700 -4.2500 0.0000 C 0 0 0 0 0 0 0.8700 -3.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -2.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -3.2500 0.0000 N 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 31 1 0 2 3 1 0 2 28 1 0 3 4 1 0 3 20 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 1 0 15 16 1 0 17 18 3 0 20 21 2 0 20 25 1 0 21 22 1 0 21 26 1 0 22 23 2 0 23 24 1 0 24 25 2 0 26 27 3 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 M END > (5775) L222631 > (5775) C25H22N4O3 > (5775) 426.474853515625 > (5775) > (5775) 73 > (5775) G > (5775) 3 > (5775) MyriaScreenII > (5775) http://myriascreen.com/ > (5775) C12=C(N(C(=C(C1c1ccc(cc1OC)OC)C#N)N)c1c(cccc1)C#N)CCCC2=O > (5775) 2-amino-4-(2,4-dimethoxyphenyl)-1-(2-cyanophenyl)-5-oxo-1,4,6,7,8-pentahydroqu inoline-3-carbonitrile > (5775) 7 > (5775) 4 > (5775) 3 > (5775) -4.9557991027832 > (5775) 3.46807098388672 > (5775) 3 > (5775) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 -0.8500 0.6000 0.0000 C 0 0 0 0 0 0 -0.8500 -0.3800 0.0000 C 0 0 0 0 0 0 0.0000 -0.8700 0.0000 N 0 0 0 0 0 0 0.8500 -0.3800 0.0000 C 0 0 0 0 0 0 0.8500 0.6000 0.0000 C 0 0 0 0 0 0 0.0000 1.0900 0.0000 C 0 0 0 0 0 0 0.0000 2.0700 0.0000 C 0 0 0 0 0 0 0.8500 2.5600 0.0000 C 0 0 0 0 0 0 0.8500 3.5400 0.0000 C 0 0 0 0 0 0 0.0000 4.0300 0.0000 C 0 0 0 0 0 0 -0.8500 3.5400 0.0000 C 0 0 0 0 0 0 -0.8500 2.5600 0.0000 C 0 0 0 0 0 0 0.0000 5.0100 0.0000 S 0 0 0 0 0 0 -0.8500 5.5000 0.0000 C 0 0 0 0 0 0 1.7000 1.0900 0.0000 C 0 0 0 0 0 0 2.5500 0.6000 0.0000 N 0 0 0 0 0 0 1.7000 -0.8700 0.0000 N 0 0 0 0 0 0 0.0000 -1.8500 0.0000 C 0 0 0 0 0 0 -0.8500 -2.3500 0.0000 S 0 0 0 0 0 0 -0.8500 -3.3200 0.0000 C 0 0 0 0 0 0 0.0000 -3.8200 0.0000 C 0 0 0 0 0 0 0.8500 -2.3500 0.0000 C 0 0 0 0 0 0 1.7000 -2.8400 0.0000 C 0 0 0 0 0 0 2.5500 -2.3500 0.0000 N 0 0 0 0 0 0 0.1400 -4.7900 0.0000 C 0 0 0 0 0 0 -0.5300 -5.5000 0.0000 C 0 0 0 0 0 0 -1.5100 -5.4300 0.0000 C 0 0 0 0 0 0 -2.0600 -4.6100 0.0000 C 0 0 0 0 0 0 -1.7600 -3.6800 0.0000 C 0 0 0 0 0 0 -1.7000 -0.8700 0.0000 C 0 0 0 0 0 0 -2.5500 -0.3800 0.0000 C 0 0 0 0 0 0 -2.5500 0.6000 0.0000 C 0 0 0 0 0 0 -1.7000 1.0900 0.0000 C 0 0 0 0 0 0 -1.7000 2.0700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 33 1 0 2 3 1 0 2 30 1 0 3 4 1 0 3 18 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 3 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 20 29 1 0 21 22 1 0 21 25 1 0 22 23 1 0 23 24 3 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 M END > (5776) L223255 > (5776) C27H26N4OS2 > (5776) 486.661804199219 > (5776) > (5776) 73 > (5776) H > (5776) 3 > (5776) MyriaScreenII > (5776) http://myriascreen.com/ > (5776) C12=C(N(C(=C(C1c1ccc(cc1)SC)C#N)N)c1sc3c(CCCCC3)c1C#N)CCCC2=O > (5776) 2-[2-amino-3-cyano-4-(4-methylthiophenyl)-5-oxo-1,4,6,7,8-pentahydroquinolyl]- 4,5,6,7,8-pentahydrocyclohepta[1,2-b]thiophene-3-carbonitrile > (5776) 5 > (5776) 3 > (5776) 0 > (5776) -6.09606552124023 > (5776) 6.25063848495483 > (5776) 1 > (5776) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.0100 -0.4700 0.0000 C 0 0 0 0 0 0 -0.3300 -1.4100 0.0000 C 0 0 0 0 0 0 0.3100 -2.1700 0.0000 N 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 1.6400 -1.0600 0.0000 N 0 0 0 0 0 0 1.0000 -0.2900 0.0000 N 0 0 0 0 0 0 1.9400 -2.7600 0.0000 S 0 0 0 0 0 0 2.9300 -2.5900 0.0000 C 0 0 0 0 0 0 3.7900 -3.0900 0.0000 C 0 0 0 0 0 0 4.6600 -2.5900 0.0000 N 0 0 0 0 0 0 3.7900 -4.0900 0.0000 O 0 0 0 0 0 0 -1.3100 -1.5800 0.0000 C 0 0 0 0 0 0 -1.9500 -0.8100 0.0000 C 0 0 0 0 0 0 -2.9400 -0.9800 0.0000 C 0 0 0 0 0 0 -3.2800 -1.9200 0.0000 C 0 0 0 0 0 0 -2.6400 -2.6900 0.0000 C 0 0 0 0 0 0 -1.6600 -2.5200 0.0000 C 0 0 0 0 0 0 -0.6300 0.3000 0.0000 C 0 0 0 0 0 0 -1.6100 0.1300 0.0000 C 0 0 0 0 0 0 -2.2500 0.8900 0.0000 C 0 0 0 0 0 0 -1.9100 1.8300 0.0000 C 0 0 0 0 0 0 -0.9300 2.0100 0.0000 C 0 0 0 0 0 0 -0.2800 1.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (5777) L223530 > (5777) C17H14N4OS > (5777) 322.390533447266 > (5777) > (5777) 73 > (5777) A > (5777) 4 > (5777) MyriaScreenII > (5777) http://myriascreen.com/ > (5777) c1(c(nc(nn1)SCC(N)=O)c1ccccc1)c1ccccc1 > (5777) 2-(5,6-diphenyl-1,2,4-triazin-3-ylthio)acetamide > (5777) 5 > (5777) 4 > (5777) 3 > (5777) -3.96893620491028 > (5777) 2.14342570304871 > (5777) 1 > (5777) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 0.7000 0.9700 0.0000 C 0 0 0 0 0 0 -0.2700 0.8000 0.0000 C 0 0 0 0 0 0 -0.6000 -0.1200 0.0000 N 0 0 0 0 0 0 0.0300 -0.8700 0.0000 C 0 0 0 0 0 0 0.9900 -0.7000 0.0000 N 0 0 0 0 0 0 1.3300 0.2200 0.0000 N 0 0 0 0 0 0 -0.3100 -1.7900 0.0000 S 0 0 0 0 0 0 0.3200 -2.5400 0.0000 C 0 0 0 0 0 0 0.6600 -3.4700 0.0000 C 0 0 0 0 0 0 1.6300 -3.6300 0.0000 O 0 0 0 0 0 0 0.0300 -4.2200 0.0000 N 0 0 0 0 0 0 0.3700 -5.1400 0.0000 C 0 0 0 0 0 0 1.3300 -5.3100 0.0000 N 0 0 0 0 0 0 1.0400 -6.9800 0.0000 N 0 0 0 0 0 0 0.0700 -6.8100 0.0000 C 0 0 0 0 0 0 -0.2600 -5.8900 0.0000 S 0 0 0 0 0 0 -0.5600 -7.5600 0.0000 C 0 0 0 0 0 0 -0.2200 -8.4900 0.0000 C 0 0 0 0 0 0 -0.8500 -9.2400 0.0000 C 0 0 0 0 0 0 -1.8200 -9.0700 0.0000 C 0 0 0 0 0 0 -2.1500 -8.1500 0.0000 C 0 0 0 0 0 0 -1.5200 -7.4000 0.0000 C 0 0 0 0 0 0 -0.9000 1.5500 0.0000 C 0 0 0 0 0 0 -0.5600 2.4800 0.0000 C 0 0 0 0 0 0 -1.2000 3.2300 0.0000 C 0 0 0 0 0 0 -2.1600 3.0600 0.0000 C 0 0 0 0 0 0 -2.5000 2.1400 0.0000 C 0 0 0 0 0 0 -1.8700 1.3800 0.0000 C 0 0 0 0 0 0 1.0300 1.9000 0.0000 C 0 0 0 0 0 0 0.4000 2.6500 0.0000 C 0 0 0 0 0 0 0.7400 3.5700 0.0000 C 0 0 0 0 0 0 1.7000 3.7400 0.0000 C 0 0 0 0 0 0 2.3300 2.9900 0.0000 C 0 0 0 0 0 0 2.0000 2.0700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 29 1 0 2 3 1 0 2 23 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 29 30 2 0 29 34 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 M END > (5778) L223638 > (5778) C25H18N6OS2 > (5778) 482.589752197266 > (5778) > (5778) 73 > (5778) B > (5778) 4 > (5778) MyriaScreenII > (5778) http://myriascreen.com/ > (5778) c1(c(nc(nn1)SCC(Nc1nnc(s1)c1ccccc1)=O)c1ccccc1)c1ccccc1 > (5778) 2-(5,6-diphenyl(1,2,4-triazin-3-ylthio))-N-(5-phenyl(1,3,4-thiadiazol-2-yl))ac etamide > (5778) 7 > (5778) 4 > (5778) 3 > (5778) -5.69024896621704 > (5778) 5.00812339782715 > (5778) 1 > (5778) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -5.0600 -0.9700 0.0000 C 0 0 0 0 0 0 -4.2200 -0.4900 0.0000 N 0 0 0 0 0 0 -3.3700 -0.9700 0.0000 C 0 0 0 0 0 0 -2.5300 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 -0.9700 0.0000 S 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 S 0 0 0 0 0 0 0.8400 -0.4900 0.0000 N 0 0 0 0 0 0 0.8400 0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 N 0 0 0 0 0 0 1.6900 0.9700 0.0000 S 0 0 0 0 0 0 2.5300 0.4900 0.0000 C 0 0 0 0 0 0 3.3700 0.9700 0.0000 C 0 0 0 0 0 0 4.2200 0.4900 0.0000 N 0 0 0 0 0 0 5.0600 0.9700 0.0000 C 0 0 0 0 0 0 5.9000 0.4900 0.0000 C 0 0 0 0 0 0 5.9000 -0.4900 0.0000 O 0 0 0 0 0 0 5.0600 -0.9700 0.0000 C 0 0 0 0 0 0 4.2200 -0.4900 0.0000 C 0 0 0 0 0 0 3.3700 1.9500 0.0000 O 0 0 0 0 0 0 -3.3700 -1.9500 0.0000 O 0 0 0 0 0 0 -4.2200 0.4900 0.0000 C 0 0 0 0 0 0 -5.0600 0.9700 0.0000 C 0 0 0 0 0 0 -5.9000 0.4900 0.0000 O 0 0 0 0 0 0 -5.9000 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 21 2 0 4 5 1 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 20 2 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (5779) L223808 > (5779) C14H20N4O4S3 > (5779) 404.535369873047 > (5779) > (5779) 73 > (5779) C > (5779) 4 > (5779) MyriaScreenII > (5779) http://myriascreen.com/ > (5779) C1N(C(CSc2snc(n2)SCC(N2CCOCC2)=O)=O)CCOC1 > (5779) 1-morpholin-4-yl-2-[3-(2-morpholin-4-yl-2-oxoethylthio)(1,2,4-thiadiazol-5-ylt hio)]ethan-1-one > (5779) 8 > (5779) 4 > (5779) 6 > (5779) -3.72581243515015 > (5779) -0.110324688255787 > (5779) 4 > (5779) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -2.4800 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6500 -0.9500 0.0000 S 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9500 0.0000 S 0 0 0 0 0 0 0.8300 -0.4800 0.0000 N 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 N 0 0 0 0 0 0 1.6500 0.9500 0.0000 S 0 0 0 0 0 0 2.4800 0.4800 0.0000 C 0 0 0 0 0 0 3.3000 0.9500 0.0000 C 0 0 0 0 0 0 4.1300 0.4800 0.0000 N 0 0 0 0 0 0 3.3000 1.9100 0.0000 O 0 0 0 0 0 0 -3.3000 -0.9500 0.0000 C 0 0 0 0 0 0 -3.3000 -1.9100 0.0000 O 0 0 0 0 0 0 -4.1300 -0.4800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 1 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 13 14 2 0 13 15 1 0 M END > (5780) L223948 > (5780) C6H8N4O2S3 > (5780) 264.353271484375 > (5780) > (5780) 73 > (5780) D > (5780) 4 > (5780) MyriaScreenII > (5780) http://myriascreen.com/ > (5780) C(Sc1snc(n1)SCC(N)=O)C(=O)N > (5780) 2-[5-(carbamoylmethylthio)-1,2,4-thiadiazol-3-ylthio]acetamide > (5780) 6 > (5780) 4 > (5780) 6 > (5780) -2.28249907493591 > (5780) -1.23851263523102 > (5780) 2 > (5780) 4 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.5300 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 -0.9800 0.0000 S 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.9800 0.0000 S 0 0 0 0 0 0 0.8400 -0.4900 0.0000 N 0 0 0 0 0 0 0.8400 0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 C 0 0 0 0 0 0 -1.3300 1.3300 0.0000 C 0 0 0 0 0 0 -2.3100 1.3300 0.0000 N 0 0 0 0 0 0 1.6900 0.9800 0.0000 S 0 0 0 0 0 0 2.5300 0.4900 0.0000 C 0 0 0 0 0 0 3.3800 0.9800 0.0000 C 0 0 0 0 0 0 3.3800 1.9500 0.0000 O 0 0 0 0 0 0 4.2200 0.4900 0.0000 N 0 0 0 0 0 0 4.2200 -0.4900 0.0000 C 0 0 0 0 0 0 5.0700 -0.9800 0.0000 C 0 0 0 0 0 0 5.9100 -0.4900 0.0000 O 0 0 0 0 0 0 5.9100 0.4900 0.0000 C 0 0 0 0 0 0 5.0700 0.9800 0.0000 C 0 0 0 0 0 0 -3.3800 -0.9800 0.0000 C 0 0 0 0 0 0 -3.3800 -1.9500 0.0000 O 0 0 0 0 0 0 -4.2200 -0.4900 0.0000 N 0 0 0 0 0 0 -4.2200 0.4900 0.0000 C 0 0 0 0 0 0 -5.0700 0.9800 0.0000 C 0 0 0 0 0 0 -5.9100 0.4900 0.0000 O 0 0 0 0 0 0 -5.9100 -0.4900 0.0000 C 0 0 0 0 0 0 -5.0700 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 1 0 2 3 1 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 3 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 2 0 20 22 1 0 22 23 1 0 22 27 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (5781) L224006 > (5781) C16H20N4O4S3 > (5781) 428.557373046875 > (5781) > (5781) 73 > (5781) E > (5781) 4 > (5781) MyriaScreenII > (5781) http://myriascreen.com/ > (5781) C(Sc1snc(c1C#N)SCC(=O)N1CCOCC1)C(=O)N1CCOCC1 > (5781) 3,5-bis(2-morpholin-4-yl-2-oxoethylthio)isothiazole-4-carbonitrile > (5781) 8 > (5781) 4 > (5781) 6 > (5781) -4.06181907653809 > (5781) 0.656787276268005 > (5781) 4 > (5781) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -2.4900 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 S 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 S 0 0 0 0 0 0 0.8300 -0.4800 0.0000 N 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -1.3100 1.3100 0.0000 C 0 0 0 0 0 0 -2.2700 1.3100 0.0000 N 0 0 0 0 0 0 1.6600 0.9600 0.0000 S 0 0 0 0 0 0 2.4900 0.4800 0.0000 C 0 0 0 0 0 0 3.3200 0.9600 0.0000 C 0 0 0 0 0 0 3.3200 1.9200 0.0000 O 0 0 0 0 0 0 4.1500 0.4800 0.0000 N 0 0 0 0 0 0 -3.3200 -0.9600 0.0000 C 0 0 0 0 0 0 -3.3200 -1.9200 0.0000 O 0 0 0 0 0 0 -4.1500 -0.4800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 15 1 0 2 3 1 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 3 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 15 16 2 0 15 17 1 0 M END > (5782) L224154 > (5782) C8H8N4O2S3 > (5782) 288.375274658203 > (5782) > (5782) 73 > (5782) F > (5782) 4 > (5782) MyriaScreenII > (5782) http://myriascreen.com/ > (5782) C(Sc1snc(c1C#N)SCC(=O)N)C(=O)N > (5782) 2-[5-(carbamoylmethylthio)-4-cyanoisothiazol-3-ylthio]acetamide > (5782) 6 > (5782) 4 > (5782) 6 > (5782) -2.61861991882324 > (5782) -0.471286237239838 > (5782) 2 > (5782) 4 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -3.2800 1.1800 0.0000 C 0 0 0 0 0 0 -3.2800 0.2400 0.0000 C 0 0 0 0 0 0 -2.4600 -0.2400 0.0000 N 0 0 0 0 0 0 -1.6400 0.2400 0.0000 C 0 0 0 0 0 0 -1.6400 1.1800 0.0000 C 0 0 0 0 0 0 -2.4600 1.6600 0.0000 C 0 0 0 0 0 0 0.0000 1.1800 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 -0.8200 -0.2400 0.0000 S 0 0 0 0 0 0 0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 0.8200 -1.1800 0.0000 O 0 0 0 0 0 0 1.6400 0.2400 0.0000 N 0 0 0 0 0 0 2.4600 -0.2400 0.0000 C 0 0 0 0 0 0 2.4600 -1.1800 0.0000 C 0 0 0 0 0 0 3.2800 -1.6600 0.0000 C 0 0 0 0 0 0 4.1000 -1.1800 0.0000 C 0 0 0 0 0 0 4.1000 -0.2400 0.0000 C 0 0 0 0 0 0 3.2800 0.2400 0.0000 C 0 0 0 0 0 0 4.9200 -1.6600 0.0000 C 0 0 0 0 0 0 0.8200 1.6600 0.0000 N 0 0 0 0 0 0 -4.1000 -0.2400 0.0000 C 0 0 0 0 0 0 -4.9200 0.2400 0.0000 C 0 0 0 0 0 0 -4.9200 1.1800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 23 1 0 2 3 2 0 2 21 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 20 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 21 22 1 0 22 23 1 0 M END > (5783) L224782 > (5783) C18H17N3OS > (5783) 323.418609619141 > (5783) > (5783) 73 > (5783) G > (5783) 4 > (5783) MyriaScreenII > (5783) http://myriascreen.com/ > (5783) c12c(nc3c(c1)c(c(s3)C(=O)Nc1ccc(cc1)C)N)CCC2 > (5783) (3-amino(5,6,7-trihydrocyclopenta[2,1-b]thiopheno[4,5-e]pyridin-2-yl))-N-(4-me thylphenyl)carboxamide > (5783) 4 > (5783) 4 > (5783) 1 > (5783) -4.70555067062378 > (5783) 4.48443698883057 > (5783) 1 > (5783) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -2.4500 0.9400 0.0000 C 0 0 0 0 0 0 -2.4500 0.0000 0.0000 C 0 0 0 0 0 0 -1.6300 -0.4700 0.0000 N 0 0 0 0 0 0 -0.8200 0.0000 0.0000 C 0 0 0 0 0 0 -0.8200 0.9400 0.0000 C 0 0 0 0 0 0 -1.6300 1.4100 0.0000 C 0 0 0 0 0 0 0.8200 0.9400 0.0000 C 0 0 0 0 0 0 0.8200 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.4700 0.0000 S 0 0 0 0 0 0 1.6300 -0.4700 0.0000 C 0 0 0 0 0 0 2.4500 0.0000 0.0000 O 0 0 0 0 0 0 1.6300 -1.4100 0.0000 N 0 0 0 0 0 0 2.4500 -1.8900 0.0000 C 0 0 0 0 0 0 2.4500 -2.8300 0.0000 C 0 0 0 0 0 0 1.6300 -3.3000 0.0000 O 0 0 0 0 0 0 0.8200 -2.8300 0.0000 C 0 0 0 0 0 0 0.8200 -1.8800 0.0000 C 0 0 0 0 0 0 1.6300 1.4100 0.0000 N 0 0 0 0 0 0 -3.2700 -0.4700 0.0000 C 0 0 0 0 0 0 -4.0800 0.0000 0.0000 C 0 0 0 0 0 0 -4.0800 0.9400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 21 1 0 2 3 2 0 2 19 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 18 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 1 0 20 21 1 0 M END > (5784) L224804 > (5784) C15H17N3O2S > (5784) 303.385009765625 > (5784) > (5784) 73 > (5784) H > (5784) 4 > (5784) MyriaScreenII > (5784) http://myriascreen.com/ > (5784) c12c(nc3c(c1)c(c(s3)C(=O)N1CCOCC1)N)CCC2 > (5784) 3-amino(5,6,7-trihydrocyclopenta[2,1-b]thiopheno[4,5-e]pyridin-2-yl) morpholin -4-yl ketone > (5784) 5 > (5784) 4 > (5784) 1 > (5784) -3.96274185180664 > (5784) 2.10814523696899 > (5784) 2 > (5784) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -3.2800 1.1800 0.0000 C 0 0 0 0 0 0 -3.2800 0.2400 0.0000 C 0 0 0 0 0 0 -2.4600 -0.2400 0.0000 N 0 0 0 0 0 0 -1.6400 0.2400 0.0000 C 0 0 0 0 0 0 -1.6400 1.1800 0.0000 C 0 0 0 0 0 0 -2.4600 1.6600 0.0000 C 0 0 0 0 0 0 0.0000 1.1800 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 -0.8200 -0.2400 0.0000 S 0 0 0 0 0 0 0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 0.8200 -1.1800 0.0000 O 0 0 0 0 0 0 1.6400 0.2400 0.0000 N 0 0 0 0 0 0 2.4600 -0.2400 0.0000 C 0 0 0 0 0 0 3.2800 0.2400 0.0000 C 0 0 0 0 0 0 4.1000 -0.2400 0.0000 C 0 0 0 0 0 0 4.1000 -1.1800 0.0000 C 0 0 0 0 0 0 3.2800 -1.6600 0.0000 C 0 0 0 0 0 0 2.4600 -1.1800 0.0000 C 0 0 0 0 0 0 4.9200 0.2400 0.0000 C 0 0 0 0 0 0 0.8200 1.6600 0.0000 N 0 0 0 0 0 0 -4.1000 -0.2400 0.0000 C 0 0 0 0 0 0 -4.9200 0.2400 0.0000 C 0 0 0 0 0 0 -4.9200 1.1800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 23 1 0 2 3 2 0 2 21 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 20 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 21 22 1 0 22 23 1 0 M END > (5785) L224839 > (5785) C18H17N3OS > (5785) 323.418609619141 > (5785) > (5785) 73 > (5785) A > (5785) 5 > (5785) MyriaScreenII > (5785) http://myriascreen.com/ > (5785) c12c(nc3c(c1)c(c(s3)C(=O)Nc1cc(ccc1)C)N)CCC2 > (5785) (3-amino(5,6,7-trihydrocyclopenta[2,1-b]thiopheno[4,5-e]pyridin-2-yl))-N-(3-me thylphenyl)carboxamide > (5785) 4 > (5785) 4 > (5785) 1 > (5785) -4.73386812210083 > (5785) 4.58208084106445 > (5785) 1 > (5785) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -3.5900 0.9200 0.0000 C 0 0 0 0 0 0 -3.5900 0.0000 0.0000 C 0 0 0 0 0 0 -2.8000 -0.4600 0.0000 N 0 0 0 0 0 0 -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 -2.0000 0.9200 0.0000 C 0 0 0 0 0 0 -2.8000 1.3800 0.0000 C 0 0 0 0 0 0 -0.4000 0.9200 0.0000 C 0 0 0 0 0 0 -0.4000 0.0000 0.0000 C 0 0 0 0 0 0 -1.2000 -0.4600 0.0000 S 0 0 0 0 0 0 0.4000 -0.4600 0.0000 C 0 0 0 0 0 0 0.4000 -1.3800 0.0000 O 0 0 0 0 0 0 1.2000 0.0000 0.0000 N 0 0 0 0 0 0 2.0000 -0.4600 0.0000 C 0 0 0 0 0 0 2.0000 -1.3800 0.0000 N 0 0 0 0 0 0 3.5900 -1.3800 0.0000 N 0 0 0 0 0 0 3.5900 -0.4600 0.0000 C 0 0 0 0 0 0 2.7900 0.0000 0.0000 S 0 0 0 0 0 0 4.3900 0.0000 0.0000 C 0 0 0 0 0 0 5.1900 -0.4600 0.0000 C 0 0 0 0 0 0 0.4000 1.3800 0.0000 N 0 0 0 0 0 0 -4.3900 -0.4600 0.0000 C 0 0 0 0 0 0 -5.1900 0.0000 0.0000 C 0 0 0 0 0 0 -5.1900 0.9200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 23 1 0 2 3 2 0 2 21 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 20 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 1 0 21 22 1 0 22 23 1 0 M END > (5786) L224871 > (5786) C15H15N5OS2 > (5786) 345.449188232422 > (5786) > (5786) 73 > (5786) B > (5786) 5 > (5786) MyriaScreenII > (5786) http://myriascreen.com/ > (5786) c12c(nc3c(c1)c(c(s3)C(=O)Nc1nnc(s1)CC)N)CCC2 > (5786) (3-amino(5,6,7-trihydrocyclopenta[2,1-b]thiopheno[4,5-e]pyridin-2-yl))-N-(5-et hyl(1,3,4-thiadiazol-2-yl))carboxamide > (5786) 6 > (5786) 4 > (5786) 2 > (5786) -4.17032146453857 > (5786) 2.60704231262207 > (5786) 1 > (5786) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -2.9500 1.2200 0.0000 C 0 0 0 0 0 0 -2.9500 0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 -0.2400 0.0000 N 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 1.2200 0.0000 C 0 0 0 0 0 0 -2.1100 1.7000 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 S 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -1.2200 0.0000 O 0 0 0 0 0 0 2.1100 0.2400 0.0000 N 0 0 0 0 0 0 2.9500 -0.2400 0.0000 C 0 0 0 0 0 0 3.7900 0.2400 0.0000 C 0 0 0 0 0 0 4.6300 -0.2400 0.0000 C 0 0 0 0 0 0 4.6300 -1.2200 0.0000 C 0 0 0 0 0 0 3.7900 -1.7000 0.0000 C 0 0 0 0 0 0 2.9500 -1.2200 0.0000 C 0 0 0 0 0 0 1.2600 1.7000 0.0000 N 0 0 0 0 0 0 -3.7900 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6300 0.2400 0.0000 C 0 0 0 0 0 0 -4.6300 1.2200 0.0000 C 0 0 0 0 0 0 -3.7900 1.7000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 23 1 0 2 3 2 0 2 20 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 19 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (5787) L224987 > (5787) C18H17N3OS > (5787) 323.418609619141 > (5787) > (5787) 73 > (5787) C > (5787) 5 > (5787) MyriaScreenII > (5787) http://myriascreen.com/ > (5787) c12c(nc3c(c1)c(c(s3)C(=O)Nc1ccccc1)N)CCCC2 > (5787) (3-amino(5,6,7,8-tetrahydrothiopheno[2,3-b]quinolin-2-yl))-N-benzamide > (5787) 4 > (5787) 4 > (5787) 1 > (5787) -4.71786785125732 > (5787) 4.52371692657471 > (5787) 1 > (5787) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -2.5200 0.9700 0.0000 C 0 0 0 0 0 0 -2.5200 0.0000 0.0000 C 0 0 0 0 0 0 -1.6800 -0.4900 0.0000 N 0 0 0 0 0 0 -0.8400 0.0000 0.0000 C 0 0 0 0 0 0 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 1.4600 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.4900 0.0000 S 0 0 0 0 0 0 1.6800 -0.4900 0.0000 C 0 0 0 0 0 0 1.6800 -1.4600 0.0000 O 0 0 0 0 0 0 2.5200 0.0000 0.0000 N 0 0 0 0 0 0 3.3700 -0.4900 0.0000 C 0 0 0 0 0 0 4.2100 0.0000 0.0000 C 0 0 0 0 0 0 4.2100 0.9700 0.0000 C 0 0 0 0 0 0 3.3700 1.4600 0.0000 C 0 0 0 0 0 0 2.5200 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 1.4600 0.0000 N 0 0 0 0 0 0 -3.3700 -0.4900 0.0000 C 0 0 0 0 0 0 -4.2100 0.0000 0.0000 C 0 0 0 0 0 0 -4.2100 0.9700 0.0000 C 0 0 0 0 0 0 -3.3700 1.4600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 22 1 0 2 3 2 0 2 19 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 18 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (5788) L225134 > (5788) C17H21N3OS > (5788) 315.439361572266 > (5788) > (5788) 73 > (5788) D > (5788) 5 > (5788) MyriaScreenII > (5788) http://myriascreen.com/ > (5788) c12c(nc3c(c1)c(c(s3)C(=O)N1CCCCC1)N)CCCC2 > (5788) 3-amino(5,6,7,8-tetrahydrothiopheno[2,3-b]quinolin-2-yl) piperidyl ketone > (5788) 4 > (5788) 4 > (5788) 1 > (5788) -4.73340606689453 > (5788) 4.31259632110596 > (5788) 1 > (5788) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.3000 0.9100 0.0000 C 0 0 0 0 0 0 -2.3000 -0.0600 0.0000 C 0 0 0 0 0 0 -1.4600 -0.5500 0.0000 N 0 0 0 0 0 0 -0.6200 -0.0600 0.0000 C 0 0 0 0 0 0 -0.6200 0.9100 0.0000 C 0 0 0 0 0 0 -1.4600 1.3900 0.0000 C 0 0 0 0 0 0 1.0600 0.9100 0.0000 C 0 0 0 0 0 0 1.0600 -0.0600 0.0000 C 0 0 0 0 0 0 0.2200 -0.5500 0.0000 S 0 0 0 0 0 0 1.9000 -0.5500 0.0000 C 0 0 0 0 0 0 1.9000 -1.5200 0.0000 O 0 0 0 0 0 0 2.7400 -0.0600 0.0000 N 0 0 0 0 0 0 3.5800 -0.5500 0.0000 C 0 0 0 0 0 0 4.4200 -0.0600 0.0000 C 0 0 0 0 0 0 2.7400 0.9100 0.0000 C 0 0 0 0 0 0 3.5800 1.3900 0.0000 C 0 0 0 0 0 0 1.9000 1.3900 0.0000 N 0 0 0 0 0 0 -3.0600 -0.6600 0.0000 C 0 0 0 0 0 0 -4.0100 -0.4400 0.0000 C 0 0 0 0 0 0 -4.4200 0.4300 0.0000 C 0 0 0 0 0 0 -4.0000 1.3100 0.0000 C 0 0 0 0 0 0 -3.0500 1.5200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 22 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 17 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (5789) L225347 > (5789) C17H23N3OS > (5789) 317.455230712891 > (5789) > (5789) 73 > (5789) E > (5789) 5 > (5789) MyriaScreenII > (5789) http://myriascreen.com/ > (5789) c12c(nc3c(c1)c(c(s3)C(=O)N(CC)CC)N)CCCCC2 > (5789) (3-amino(5,6,7,8,9-pentahydrocyclohepta[2,1-b]thiopheno[4,5-e]pyridin-2-yl))-N ,N-diethylcarboxamide > (5789) 4 > (5789) 4 > (5789) 3 > (5789) -4.83154153823853 > (5789) 4.52296257019043 > (5789) 1 > (5789) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 4.7600 1.7500 0.0000 O 0 0 0 0 0 0 5.6300 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 O 0 0 0 0 0 0 -4.7600 -1.7500 0.0000 O 0 0 0 0 0 0 -5.6300 -1.2500 0.0000 C 0 0 0 0 0 0 -4.7600 0.2500 0.0000 O 0 0 0 0 0 0 -4.7600 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 19 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 20 21 1 0 22 23 1 0 M END > (5790) L232580 > (5790) C18H21NO4 > (5790) 315.369079589844 > (5790) > (5790) 73 > (5790) F > (5790) 5 > (5790) MyriaScreenII > (5790) http://myriascreen.com/ > (5790) c1(c(ccc(c1)C(CCNc1ccc(cc1)OC)=O)OC)OC > (5790) 1-(3,4-dimethoxyphenyl)-3-[(4-methoxyphenyl)amino]propan-1-one > (5790) 5 > (5790) 4 > (5790) 6 > (5790) -4.33350658416748 > (5790) 3.11185669898987 > (5790) 4 > (5790) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 1.6600 -1.6700 0.0000 N 0 0 0 0 0 0 0.8300 -1.1900 0.0000 N 0 0 0 0 0 0 0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 2.4800 -0.2400 0.0000 C 0 0 0 0 0 0 2.4800 -1.1900 0.0000 C 0 0 0 0 0 0 3.3000 -1.6700 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 -0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6500 0.2400 0.0000 C 0 0 0 0 0 0 -1.6500 1.1900 0.0000 C 0 0 0 0 0 0 -0.8200 1.6700 0.0000 C 0 0 0 0 0 0 0.0000 1.1900 0.0000 C 0 0 0 0 0 0 -2.4700 1.6700 0.0000 O 0 0 0 0 0 0 -3.3000 1.1900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 M END > (5791) L233005 > (5791) C11H12N2O > (5791) 188.229156494141 > (5791) > (5791) 73 > (5791) G > (5791) 5 > (5791) MyriaScreenII > (5791) http://myriascreen.com/ > (5791) [nH]1nc(cc1C)c1ccc(cc1)OC > (5791) 4-methoxy-1-(5-methylpyrazol-3-yl)benzene > (5791) 3 > (5791) 4 > (5791) 0 > (5791) -3.5473690032959 > (5791) 2.75891876220703 > (5791) 1 > (5791) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.1100 2.6800 0.0000 N 0 0 0 0 0 0 -2.1100 1.7100 0.0000 C 0 0 0 0 0 0 -1.2700 1.2200 0.0000 N 0 0 0 0 0 0 -0.4200 1.7100 0.0000 C 0 0 0 0 0 0 -0.4200 2.6800 0.0000 N 0 0 0 0 0 0 0.4200 1.2200 0.0000 S 0 0 0 0 0 0 1.2700 1.7100 0.0000 C 0 0 0 0 0 0 1.2700 2.6800 0.0000 C 0 0 0 0 0 0 0.4200 3.1700 0.0000 C 0 0 0 0 0 0 0.4200 4.1500 0.0000 C 0 0 0 0 0 0 1.2700 4.6400 0.0000 C 0 0 0 0 0 0 2.1100 4.1500 0.0000 C 0 0 0 0 0 0 2.1100 3.1700 0.0000 C 0 0 0 0 0 0 1.2700 5.6100 0.0000 F 0 0 0 0 0 0 -1.2700 0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 -1.2700 -1.7100 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2700 -2.6800 0.0000 Br 0 0 0 0 0 0 -2.9600 1.2200 0.0000 C 0 0 0 0 0 0 -2.9600 0.2400 0.0000 C 0 0 0 0 0 0 -3.8000 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6500 0.2400 0.0000 C 0 0 0 0 0 0 -4.6500 1.2200 0.0000 N 0 0 0 0 0 0 -3.8000 1.7100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 15 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (5792) L242403 > (5792) C20H14BrFN4S > (5792) 441.326538085938 > (5792) > (5792) 73 > (5792) H > (5792) 5 > (5792) MyriaScreenII > (5792) http://myriascreen.com/ > (5792) n1c(n(c(n1)SCc1ccc(cc1)F)c1ccc(cc1)Br)c1cccnc1 > (5792) 4-(4-bromophenyl)-3-[(4-fluorophenyl)methylthio]-5-(3-pyridyl)-1,2,4-triazole > (5792) 4 > (5792) 4 > (5792) 3 > (5792) -5.43795347213745 > (5792) 5.39715671539307 > (5792) 0 > (5792) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -1.2700 0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 0.4200 0.4900 0.0000 N 0 0 0 0 0 0 -0.4200 0.9800 0.0000 C 0 0 0 0 0 0 -0.4200 1.9600 0.0000 O 0 0 0 0 0 0 1.2700 0.9800 0.0000 C 0 0 0 0 0 0 2.1200 0.4900 0.0000 C 0 0 0 0 0 0 2.9700 0.9800 0.0000 C 0 0 0 0 0 0 2.9700 1.9600 0.0000 C 0 0 0 0 0 0 2.1200 2.4500 0.0000 C 0 0 0 0 0 0 1.2700 1.9600 0.0000 C 0 0 0 0 0 0 3.8100 2.4500 0.0000 O 0 0 0 0 0 0 4.6600 1.9600 0.0000 C 0 0 0 0 0 0 1.2700 -0.9800 0.0000 S 0 0 0 0 0 0 2.1200 -0.4900 0.0000 C 0 0 0 0 0 0 2.9700 -0.9800 0.0000 C 0 0 0 0 0 0 2.9700 -1.9600 0.0000 C 0 0 0 0 0 0 3.8100 -2.4500 0.0000 C 0 0 0 0 0 0 4.6600 -1.9600 0.0000 C 0 0 0 0 0 0 4.6600 -0.9800 0.0000 C 0 0 0 0 0 0 3.8100 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1200 -0.9800 0.0000 S 0 0 0 0 0 0 -2.9700 -0.4900 0.0000 C 0 0 0 0 0 0 -2.9700 0.4900 0.0000 C 0 0 0 0 0 0 -3.8100 0.9800 0.0000 C 0 0 0 0 0 0 -4.6600 0.4900 0.0000 C 0 0 0 0 0 0 -4.6600 -0.4900 0.0000 C 0 0 0 0 0 0 -3.8100 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 24 1 0 3 4 2 0 4 5 1 0 4 16 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 25 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (5793) L243531 > (5793) C24H22N2O2S2 > (5793) 434.582946777344 > (5793) > (5793) 73 > (5793) A > (5793) 6 > (5793) MyriaScreenII > (5793) http://myriascreen.com/ > (5793) c12c(nc(n(c1=O)c1ccc(cc1)OC)SCc1ccccc1)sc1c2CCCC1 > (5793) 3-(4-methoxyphenyl)-2-(phenylmethylthio)-3,5,6,7,8-pentahydrobenzo[b]thiopheno [2,3-d]pyrimidin-4-one > (5793) 4 > (5793) 3 > (5793) 2 > (5793) -5.94352388381958 > (5793) 6.2321400642395 > (5793) 2 > (5793) 0 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 1.7400 -0.1100 0.0000 N 0 0 0 0 0 0 0.9100 0.3700 0.0000 C 0 0 0 0 0 0 0.9100 1.3300 0.0000 C 0 0 0 0 0 0 2.5700 1.3300 0.0000 C 0 0 0 0 0 0 2.5700 0.3700 0.0000 C 0 0 0 0 0 0 3.4000 -0.1100 0.0000 O 0 0 0 0 0 0 3.4000 1.8100 0.0000 O 0 0 0 0 0 0 0.4300 2.1600 0.0000 C 0 0 0 0 0 0 -0.5300 2.1600 0.0000 C 0 0 0 0 0 0 -1.0100 2.9900 0.0000 C 0 0 0 0 0 0 -1.9700 2.9900 0.0000 C 0 0 0 0 0 0 -2.4400 2.1600 0.0000 C 0 0 0 0 0 0 -1.9700 1.3400 0.0000 C 0 0 0 0 0 0 -1.0100 1.3400 0.0000 C 0 0 0 0 0 0 -3.4000 2.1600 0.0000 F 0 0 0 0 0 0 0.9100 2.9900 0.0000 O 0 0 0 0 0 0 0.0800 -0.1100 0.0000 C 0 0 0 0 0 0 -0.7600 0.3700 0.0000 C 0 0 0 0 0 0 -1.5900 -0.1100 0.0000 C 0 0 0 0 0 0 -1.5900 -1.0700 0.0000 C 0 0 0 0 0 0 -0.7600 -1.5500 0.0000 C 0 0 0 0 0 0 0.0800 -1.0700 0.0000 C 0 0 0 0 0 0 -2.4200 -1.5500 0.0000 C 0 0 0 0 0 0 -3.2500 -1.0700 0.0000 C 0 0 0 0 0 0 -2.4200 -2.5100 0.0000 C 0 0 0 0 0 0 -2.4200 -0.5900 0.0000 C 0 0 0 0 0 0 1.7400 -1.0700 0.0000 C 0 0 0 0 0 0 2.5800 -1.5500 0.0000 S 0 0 0 0 0 0 2.5800 -2.5100 0.0000 C 0 0 0 0 0 0 1.7500 -2.9900 0.0000 N 0 0 0 0 0 0 0.9100 -1.5600 0.0000 N 0 0 0 0 0 0 3.4100 -2.9900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 27 1 0 2 3 1 0 2 17 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 1 0 8 16 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 23 25 1 0 23 26 1 0 27 28 1 0 27 31 2 0 28 29 1 0 29 30 2 0 29 32 1 0 30 31 1 0 M END > (5794) L245844 > (5794) C24H22FN3O3S > (5794) 451.521514892578 > (5794) > (5794) 73 > (5794) B > (5794) 6 > (5794) MyriaScreenII > (5794) http://myriascreen.com/ > (5794) N1(C(C(=C(C1=O)O)C(c1ccc(cc1)F)=O)c1ccc(cc1)C(C)(C)C)c1sc(nn1)C > (5794) 5-[4-(tert-butyl)phenyl]-4-[(4-fluorophenyl)carbonyl]-3-hydroxy-1-(5-methyl(1, 3,4-thiadiazol-2-yl))-3-pyrrolin-2-one > (5794) 6 > (5794) 4 > (5794) 2 > (5794) -5.41696786880493 > (5794) 4.6817364692688 > (5794) 3 > (5794) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 1.2200 -0.1100 0.0000 N 0 0 0 0 0 0 0.4100 0.3600 0.0000 C 0 0 0 0 0 0 0.4100 1.2900 0.0000 C 0 0 0 0 0 0 2.0300 1.2900 0.0000 C 0 0 0 0 0 0 2.0200 0.3600 0.0000 C 0 0 0 0 0 0 2.8300 -0.1100 0.0000 O 0 0 0 0 0 0 2.8400 1.7600 0.0000 O 0 0 0 0 0 0 -0.0500 2.1000 0.0000 C 0 0 0 0 0 0 -0.9800 2.1000 0.0000 C 0 0 0 0 0 0 -1.4500 2.9000 0.0000 C 0 0 0 0 0 0 -2.8400 2.1000 0.0000 C 0 0 0 0 0 0 -2.3800 1.3000 0.0000 C 0 0 0 0 0 0 -1.4500 1.3000 0.0000 O 0 0 0 0 0 0 0.4100 2.9100 0.0000 O 0 0 0 0 0 0 -0.3900 -0.1100 0.0000 C 0 0 0 0 0 0 -1.2000 0.3600 0.0000 C 0 0 0 0 0 0 -2.0100 -0.1100 0.0000 C 0 0 0 0 0 0 -2.0100 -1.0400 0.0000 C 0 0 0 0 0 0 -1.2000 -1.5100 0.0000 C 0 0 0 0 0 0 -0.3900 -1.0400 0.0000 C 0 0 0 0 0 0 -2.8200 -1.5100 0.0000 C 0 0 0 0 0 0 1.2200 -1.0400 0.0000 C 0 0 0 0 0 0 0.4200 -1.5100 0.0000 S 0 0 0 0 0 0 0.4200 -2.4400 0.0000 C 0 0 0 0 0 0 1.2200 -2.9100 0.0000 N 0 0 0 0 0 0 2.0300 -1.5100 0.0000 N 0 0 0 0 0 0 -0.3900 -2.9100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 22 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 1 0 8 14 2 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 22 23 1 0 22 26 2 0 23 24 1 0 24 25 2 0 24 27 1 0 25 26 1 0 M END > (5795) L245887 > (5795) C19H15N3O4S > (5795) 381.411926269531 > (5795) > (5795) 73 > (5795) C > (5795) 6 > (5795) MyriaScreenII > (5795) http://myriascreen.com/ > (5795) N1(C(C(=C(C1=O)O)C(c1ccco1)=O)c1ccc(cc1)C)c1sc(nn1)C > (5795) 4-(2-furylcarbonyl)-3-hydroxy-1-(5-methyl(1,3,4-thiadiazol-2-yl))-5-(4-methylp henyl)-3-pyrrolin-2-one > (5795) 7 > (5795) 4 > (5795) 3 > (5795) -4.34553241729736 > (5795) 2.39877223968506 > (5795) 4 > (5795) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 35 0 0 0 0 0 0 0 0999 V2000 0.6200 -0.1100 0.0000 N 0 0 0 0 0 0 -0.2100 0.3700 0.0000 C 0 0 0 0 0 0 -0.2100 1.3300 0.0000 C 0 0 0 0 0 0 1.4500 1.3300 0.0000 C 0 0 0 0 0 0 1.4400 0.3700 0.0000 C 0 0 0 0 0 0 2.2800 -0.1100 0.0000 O 0 0 0 0 0 0 2.2800 1.8100 0.0000 O 0 0 0 0 0 0 -0.6900 2.1600 0.0000 C 0 0 0 0 0 0 -1.6600 2.1600 0.0000 C 0 0 0 0 0 0 -2.1300 1.3400 0.0000 C 0 0 0 0 0 0 -3.0900 1.3400 0.0000 C 0 0 0 0 0 0 -3.5700 2.1600 0.0000 C 0 0 0 0 0 0 -3.0900 2.9900 0.0000 C 0 0 0 0 0 0 -2.1300 2.9900 0.0000 C 0 0 0 0 0 0 -4.5300 2.1600 0.0000 C 0 0 0 0 0 0 -0.2100 2.9900 0.0000 O 0 0 0 0 0 0 -1.0500 -0.1100 0.0000 C 0 0 0 0 0 0 -1.0500 -1.0700 0.0000 C 0 0 0 0 0 0 -1.8800 -1.5500 0.0000 C 0 0 0 0 0 0 -2.7100 -1.0700 0.0000 C 0 0 0 0 0 0 -2.7100 -0.1100 0.0000 C 0 0 0 0 0 0 -1.8800 0.3700 0.0000 C 0 0 0 0 0 0 -3.5400 -1.5500 0.0000 F 0 0 0 0 0 0 0.6200 -1.0700 0.0000 C 0 0 0 0 0 0 -0.2100 -1.5500 0.0000 S 0 0 0 0 0 0 -0.2100 -2.5100 0.0000 C 0 0 0 0 0 0 0.6200 -2.9900 0.0000 N 0 0 0 0 0 0 1.4500 -1.5500 0.0000 N 0 0 0 0 0 0 -1.0500 -2.9900 0.0000 C 0 0 0 0 0 0 5.8600 -1.5200 0.0000 C 0 0 0 0 0 0 5.0300 -1.0400 0.0000 C 0 0 0 0 0 0 5.0300 -0.0700 0.0000 O 0 0 0 0 0 0 4.2000 -1.5200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 24 1 0 2 3 1 0 2 17 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 1 0 8 16 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 24 25 1 0 24 28 2 0 25 26 1 0 26 27 2 0 26 29 1 0 27 28 1 0 30 31 1 0 31 32 1 0 31 33 2 0 M END > (5796) L246522 > (5796) C23H20FN3O5S > (5796) 469.493408203125 > (5796) > (5796) 73 > (5796) D > (5796) 6 > (5796) MyriaScreenII > (5796) http://myriascreen.com/ > (5796) N1(C(C(=C(C1=O)O)C(c1ccc(cc1)C)=O)c1ccc(cc1)F)c1sc(nn1)C.CC(O)=O > (5796) 5-(4-fluorophenyl)-3-hydroxy-1-(5-methyl(1,3,4-thiadiazol-2-yl))-4-[(4-methylp henyl)carbonyl]-3-pyrrolin-2-one, acetic acid > (5796) 8 > (5796) 4 > (5796) 3 > (5796) -4.83762550354004 > (5796) 3.15460205078125 > (5796) 5 > (5796) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.3700 0.7300 0.0000 N 0 0 0 0 0 0 -3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 -0.7300 0.0000 N 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 0.7300 0.0000 C 0 0 0 0 0 0 -2.5300 1.2200 0.0000 C 0 0 0 0 0 0 -2.5300 2.1900 0.0000 O 0 0 0 0 0 0 0.0000 0.7300 0.0000 N 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 1.6800 -2.1900 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 C 0 0 0 0 0 0 0.8400 2.1900 0.0000 C 0 0 0 0 0 0 1.6800 2.6700 0.0000 C 0 0 0 0 0 0 1.6800 3.6500 0.0000 C 0 0 0 0 0 0 0.8400 4.1300 0.0000 C 0 0 0 0 0 0 0.0000 3.6500 0.0000 C 0 0 0 0 0 0 0.0000 2.6700 0.0000 C 0 0 0 0 0 0 0.8400 5.1100 0.0000 C 0 0 0 0 0 0 -2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 -4.2100 -0.7300 0.0000 O 0 0 0 0 0 0 -4.2100 1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (5797) L248487 > (5797) C17H21N5O2 > (5797) 327.38623046875 > (5797) > (5797) 73 > (5797) E > (5797) 6 > (5797) MyriaScreenII > (5797) http://myriascreen.com/ > (5797) n1(c(n(c2c(c1=O)n(c(n2)NCC)Cc1ccc(cc1)C)C)=O)C > (5797) 8-(ethylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-1,3,7-trihydropurine-2, 6-dione > (5797) 7 > (5797) 4 > (5797) 2 > (5797) -4.30057859420776 > (5797) 2.64387392997742 > (5797) 2 > (5797) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.9500 1.3500 0.0000 N 0 0 0 0 0 0 -2.9500 0.3700 0.0000 C 0 0 0 0 0 0 -2.1100 -0.1100 0.0000 N 0 0 0 0 0 0 -1.2600 0.3700 0.0000 C 0 0 0 0 0 0 -1.2600 1.3500 0.0000 C 0 0 0 0 0 0 -2.1100 1.8300 0.0000 C 0 0 0 0 0 0 -2.1100 2.8000 0.0000 O 0 0 0 0 0 0 0.4200 1.3500 0.0000 N 0 0 0 0 0 0 0.4200 0.3700 0.0000 C 0 0 0 0 0 0 -0.4200 -0.1100 0.0000 N 0 0 0 0 0 0 1.2600 -0.1100 0.0000 N 0 0 0 0 0 0 1.2600 -1.0900 0.0000 C 0 0 0 0 0 0 2.1100 -1.5700 0.0000 C 0 0 0 0 0 0 2.1100 -2.5400 0.0000 C 0 0 0 0 0 0 2.9500 -3.0300 0.0000 C 0 0 0 0 0 0 3.7900 -2.5400 0.0000 C 0 0 0 0 0 0 3.7900 -1.5700 0.0000 C 0 0 0 0 0 0 2.9500 -1.0900 0.0000 C 0 0 0 0 0 0 2.1100 0.3700 0.0000 C 0 0 0 0 0 0 0.9100 2.1900 0.0000 C 0 0 0 0 0 0 1.8800 2.1900 0.0000 C 0 0 0 0 0 0 2.3700 3.0300 0.0000 C 0 0 0 0 0 0 -2.1100 -1.0900 0.0000 C 0 0 0 0 0 0 -3.7900 -0.1100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 23 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 20 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 19 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 1 0 21 22 1 0 M END > (5798) L248649 > (5798) C17H21N5O2 > (5798) 327.38623046875 > (5798) > (5798) 73 > (5798) F > (5798) 6 > (5798) MyriaScreenII > (5798) http://myriascreen.com/ > (5798) [nH]1c(n(c2c(c1=O)n(c(n2)N(Cc1ccccc1)C)CCC)C)=O > (5798) 3-methyl-8-[methylbenzylamino]-7-propyl-1,3,7-trihydropurine-2,6-dione > (5798) 7 > (5798) 4 > (5798) 3 > (5798) -4.21124649047852 > (5798) 2.27970099449158 > (5798) 2 > (5798) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.8400 -1.2200 0.0000 N 0 0 0 0 0 0 0.0000 -0.7300 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 2.5200 -1.2200 0.0000 C 0 0 0 0 0 0 2.5300 0.7300 0.0000 O 0 0 0 0 0 0 3.3700 0.2400 0.0000 C 0 0 0 0 0 0 4.2100 0.7300 0.0000 C 0 0 0 0 0 0 5.0500 0.2400 0.0000 C 0 0 0 0 0 0 5.0500 -0.7300 0.0000 C 0 0 0 0 0 0 4.2100 -1.2200 0.0000 C 0 0 0 0 0 0 3.3700 -0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 0.7300 0.0000 C 0 0 0 0 0 0 -2.5300 1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 2.1900 0.0000 C 0 0 0 0 0 0 -0.8400 1.7000 0.0000 C 0 0 0 0 0 0 0.0000 2.1900 0.0000 O 0 0 0 0 0 0 -3.3700 2.1900 0.0000 O 0 0 0 0 0 0 -4.2100 1.7000 0.0000 C 0 0 0 0 0 0 -5.0500 2.1900 0.0000 C 0 0 0 0 0 0 0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 24 1 0 2 3 2 0 3 4 1 0 3 14 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 21 1 0 18 19 2 0 19 20 1 0 21 22 1 0 22 23 1 0 M END > (5799) L248738 > (5799) C19H20N2O3 > (5799) 324.379486083984 > (5799) > (5799) 73 > (5799) G > (5799) 6 > (5799) MyriaScreenII > (5799) http://myriascreen.com/ > (5799) n1(nc(c(c1C)Oc1ccccc1)c1ccc(cc1O)OCC)C > (5799) 2-(1,5-dimethyl-4-phenoxypyrazol-3-yl)-5-ethoxyphenol > (5799) 5 > (5799) 4 > (5799) 5 > (5799) -4.94536876678467 > (5799) 5.10687351226807 > (5799) 3 > (5799) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.2100 0.3700 0.0000 N 0 0 0 0 0 0 -2.2100 -0.5900 0.0000 C 0 0 0 0 0 0 -1.3800 -1.0700 0.0000 N 0 0 0 0 0 0 -0.5500 -0.5900 0.0000 C 0 0 0 0 0 0 -0.5500 0.3700 0.0000 C 0 0 0 0 0 0 -1.3800 0.8500 0.0000 C 0 0 0 0 0 0 -1.3800 1.8100 0.0000 O 0 0 0 0 0 0 1.1200 0.3700 0.0000 N 0 0 0 0 0 0 1.1200 -0.5900 0.0000 C 0 0 0 0 0 0 0.2900 -1.0700 0.0000 N 0 0 0 0 0 0 1.9600 -1.0700 0.0000 N 0 0 0 0 0 0 2.7900 -0.5900 0.0000 C 0 0 0 0 0 0 1.9600 -2.0400 0.0000 C 0 0 0 0 0 0 1.6000 1.2000 0.0000 C 0 0 0 0 0 0 2.5700 1.2000 0.0000 C 0 0 0 0 0 0 3.0500 2.0400 0.0000 C 0 0 0 0 0 0 -1.3800 -2.0400 0.0000 C 0 0 0 0 0 0 -3.0500 -1.0700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 17 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 14 15 1 0 15 16 2 0 M END > (5800) L248886 > (5800) C11H15N5O2 > (5800) 249.272598266602 > (5800) > (5800) 73 > (5800) H > (5800) 6 > (5800) MyriaScreenII > (5800) http://myriascreen.com/ > (5800) [nH]1c(n(c2c(c1=O)n(c(n2)N(C)C)CC=C)C)=O > (5800) 8-(dimethylamino)-3-methyl-7-prop-2-enyl-1,3,7-trihydropurine-2,6-dione > (5800) 7 > (5800) 4 > (5800) 2 > (5800) -3.15001082420349 > (5800) 0.191986292600632 > (5800) 2 > (5800) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 0.9000 -0.3800 0.0000 C 0 0 0 0 0 0 0.9000 0.6200 0.0000 N 0 0 0 0 0 0 0.0500 1.1100 0.0000 C 0 0 0 0 0 0 0.0500 2.1100 0.0000 C 0 0 0 0 0 0 -0.9600 2.1100 0.0000 F 0 0 0 0 0 0 0.0500 3.1100 0.0000 F 0 0 0 0 0 0 1.0500 2.1100 0.0000 F 0 0 0 0 0 0 -0.8500 0.6200 0.0000 C 0 0 0 0 0 0 -0.8500 -0.4200 0.0000 C 0 0 0 0 0 0 0.0500 -0.9000 0.0000 N 0 0 0 0 0 0 -1.6600 -0.9000 0.0000 C 0 0 0 0 0 0 -1.6600 -1.9100 0.0000 C 0 0 0 0 0 0 -2.5200 -2.4300 0.0000 C 0 0 0 0 0 0 -3.3700 -1.9400 0.0000 C 0 0 0 0 0 0 -3.3700 -0.9400 0.0000 C 0 0 0 0 0 0 -2.5600 -0.4200 0.0000 C 0 0 0 0 0 0 -4.2300 -2.5000 0.0000 O 0 0 0 0 0 0 -5.1200 -2.0500 0.0000 C 0 0 0 0 0 0 1.8300 0.9200 0.0000 N 0 0 0 0 0 0 2.3900 0.1400 0.0000 C 0 0 0 0 0 0 1.8300 -0.6800 0.0000 C 0 0 0 0 0 0 2.2000 -1.6800 0.0000 C 0 0 0 0 0 0 3.1700 -1.9200 0.0000 N 0 0 0 0 0 0 3.4500 -2.8900 0.0000 C 0 0 0 0 0 0 4.4300 -3.1100 0.0000 C 0 0 0 0 0 0 5.1200 -2.3700 0.0000 O 0 0 0 0 0 0 4.8200 -1.4200 0.0000 C 0 0 0 0 0 0 3.8600 -1.2000 0.0000 C 0 0 0 0 0 0 1.5300 -2.4300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 21 2 0 2 3 1 0 2 19 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 6 1 0 4 7 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 22 29 2 0 23 24 1 0 23 28 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (5801) ST019542 > (5801) C19H21F3N4O3 > (5801) 410.396118164063 > (5801) > (5801) 73 > (5801) A > (5801) 7 > (5801) MyriaScreenII > (5801) http://myriascreen.com/ > (5801) c12n(C(C(F)(F)F)CC(N2)c2ccc(cc2)OC)ncc1C(N1CCOCC1)=O > (5801) 5-(4-methoxyphenyl)-7-(trifluoromethyl)(4H,5H,6H,7H-pyrazolo[1,5-a]1,3-diazape rhydroin-3-yl) morpholin-4-yl ketone > (5801) 7 > (5801) 4 > (5801) 1 > (5801) -4.1237850189209 > (5801) 1.62087166309357 > (5801) 3 > (5801) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 2.3500 2.7800 0.0000 C 0 0 0 0 0 0 1.3600 2.5400 0.0000 C 0 0 0 0 0 0 1.0600 1.6100 0.0000 C 0 0 0 0 0 0 1.7500 0.8600 0.0000 C 0 0 0 0 0 0 2.7100 1.0700 0.0000 C 0 0 0 0 0 0 3.0400 2.0300 0.0000 C 0 0 0 0 0 0 1.4200 -0.1000 0.0000 N 0 0 0 0 0 0 1.9800 -0.9300 0.0000 C 0 0 0 0 0 0 2.9900 -0.9300 0.0000 S 0 0 0 0 0 0 1.3600 -1.7200 0.0000 N 0 0 0 0 0 0 0.4100 -1.3700 0.0000 C 0 0 0 0 0 0 0.4500 -0.3800 0.0000 C 0 0 0 0 0 0 -0.3300 0.2500 0.0000 O 0 0 0 0 0 0 -0.4600 -1.8500 0.0000 C 0 0 0 0 0 0 -1.3100 -1.3200 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7900 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2900 0.0000 C 0 0 0 0 0 0 -3.0400 -0.3000 0.0000 C 0 0 0 0 0 0 -2.1500 0.1900 0.0000 C 0 0 0 0 0 0 -1.3100 -0.3100 0.0000 C 0 0 0 0 0 0 -2.1900 -2.7800 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 12 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 14 2 0 12 13 2 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (5802) ST019576 > (5802) C16H11ClN2OS > (5802) 314.794921875 > (5802) > (5802) 73 > (5802) B > (5802) 7 > (5802) MyriaScreenII > (5802) http://myriascreen.com/ > (5802) c1ccc(N2C(NC(/C2=O)=C/c2c(Cl)cccc2)=S)cc1 > (5802) 5-[(2-chlorophenyl)methylene]-3-phenyl-2-thioxo-1,3-diazolidin-4-one > (5802) 3 > (5802) 4 > (5802) 1 > (5802) -4.47654914855957 > (5802) 3.78070664405823 > (5802) 1 > (5802) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 2.2100 1.4700 0.0000 C 0 0 0 0 0 0 2.6800 0.6700 0.0000 C 0 0 0 0 0 0 3.6200 0.5500 0.0000 C 0 0 0 0 0 0 4.1000 1.4300 0.0000 C 0 0 0 0 0 0 4.8900 1.0000 0.0000 O 0 0 0 0 0 0 3.9600 2.0400 0.0000 O 0 0 0 0 0 0 4.1300 -0.3800 0.0000 C 0 0 0 0 0 0 3.5600 -1.2400 0.0000 C 0 0 0 0 0 0 2.5500 -1.1400 0.0000 C 0 0 0 0 0 0 2.1100 -0.2600 0.0000 C 0 0 0 0 0 0 2.5700 2.4500 0.0000 O 0 0 0 0 0 0 0.7500 1.5500 0.0000 N 0 0 0 0 0 0 0.1800 0.7300 0.0000 C 0 0 0 0 0 0 -0.8100 0.7500 0.0000 C 0 0 0 0 0 0 -1.2800 1.6300 0.0000 N 0 0 0 0 0 0 -0.7700 2.4500 0.0000 C 0 0 0 0 0 0 0.2500 2.4500 0.0000 C 0 0 0 0 0 0 -2.2700 1.6300 0.0000 C 0 0 0 0 0 0 -2.8100 0.7300 0.0000 C 0 0 0 0 0 0 -3.8000 0.7300 0.0000 C 0 0 0 0 0 0 -4.3400 -0.0600 0.0000 C 0 0 0 0 0 0 -3.8600 -0.9300 0.0000 C 0 0 0 0 0 0 -2.8800 -0.9300 0.0000 C 0 0 0 0 0 0 -2.3200 -0.0900 0.0000 C 0 0 0 0 0 0 -2.6000 -1.9100 0.0000 O 0 0 0 0 0 0 -3.4400 -2.4500 0.0000 C 0 0 0 0 0 0 -4.2000 -1.8800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 2 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 18 1 0 16 17 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 27 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 M END > (5803) ST019614 > (5803) C20H20N2O5 > (5803) 368.389282226563 > (5803) > (5803) 73 > (5803) C > (5803) 7 > (5803) MyriaScreenII > (5803) http://myriascreen.com/ > (5803) C(c1c(C(=O)O)cccc1)(N1CCN(Cc2cc3OCOc3cc2)CC1)=O > (5803) 2-{[4-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)piperazinyl]carbonyl}benzoic aci d > (5803) 7 > (5803) 4 > (5803) 4 > (5803) -4.2706093788147 > (5803) 2.53020477294922 > (5803) 5 > (5803) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -4.7800 -2.5400 0.0000 C 0 0 0 0 0 0 -4.7800 -1.5400 0.0000 C 0 0 0 0 0 0 -3.9100 -1.0400 0.0000 C 0 0 0 0 0 0 -3.0500 -1.5500 0.0000 C 0 0 0 0 0 0 -2.1800 -1.0400 0.0000 C 0 0 0 0 0 0 -2.1800 -0.0500 0.0000 N 0 0 0 0 0 0 -1.3300 0.4400 0.0000 C 0 0 0 0 0 0 -1.3300 1.4100 0.0000 C 0 0 0 0 0 0 -3.0200 1.4100 0.0000 C 0 0 0 0 0 0 -3.0200 0.4400 0.0000 C 0 0 0 0 0 0 -3.8500 -0.0400 0.0000 C 0 0 0 0 0 0 -4.6800 0.4400 0.0000 C 0 0 0 0 0 0 -4.6800 1.4100 0.0000 C 0 0 0 0 0 0 -3.8500 1.9000 0.0000 C 0 0 0 0 0 0 -0.3800 1.4100 0.0000 C 0 0 0 0 0 0 0.3200 0.7200 0.0000 C 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 1.9100 0.2900 0.0000 C 0 0 0 0 0 0 2.8500 0.5300 0.0000 C 0 0 0 0 0 0 3.1100 1.4600 0.0000 C 0 0 0 0 0 0 2.4300 2.1600 0.0000 C 0 0 0 0 0 0 1.4900 1.9000 0.0000 C 0 0 0 0 0 0 4.0700 1.7200 0.0000 O 0 0 0 0 0 0 4.7800 1.0200 0.0000 C 0 0 0 0 0 0 4.5100 0.0500 0.0000 C 0 0 0 0 0 0 0.0500 -0.2200 0.0000 O 0 0 0 0 0 0 -1.3500 2.3800 0.0000 O 0 0 0 0 0 0 -0.5000 -0.0500 0.0000 O 0 0 0 0 0 0 -3.0400 -2.5400 0.0000 C 0 0 0 0 0 0 -3.9000 -3.0500 0.0000 C 0 0 0 0 0 0 -2.1800 -3.0400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 30 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 29 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 7 28 2 0 8 9 1 0 8 15 1 0 8 27 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 16 17 1 0 16 26 2 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 23 24 1 0 24 25 1 0 29 30 2 0 29 31 1 0 M END > (5804) ST019629 > (5804) C25H22ClNO4 > (5804) 435.906707763672 > (5804) > (5804) 73 > (5804) D > (5804) 7 > (5804) MyriaScreenII > (5804) http://myriascreen.com/ > (5804) c1ccc(CN2C(C(CC(c3ccc(cc3)OCC)=O)(O)c3c2cccc3)=O)c(Cl)c1 > (5804) 1-[(2-chlorophenyl)methyl]-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindolin- 2-one > (5804) 5 > (5804) 4 > (5804) 6 > (5804) -5.50541877746582 > (5804) 5.18497800827026 > (5804) 4 > (5804) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.4400 -0.5200 0.0000 N 0 0 0 0 0 0 0.4400 0.4900 0.0000 C 0 0 0 0 0 0 -0.4400 0.9800 0.0000 N 0 0 0 0 0 0 -1.3000 0.4900 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5200 0.0000 C 0 0 0 0 0 0 -0.4400 -1.0100 0.0000 C 0 0 0 0 0 0 -0.4400 -2.0200 0.0000 O 0 0 0 0 0 0 -2.1700 -1.0100 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5200 0.0000 C 0 0 0 0 0 0 -3.0300 0.4900 0.0000 C 0 0 0 0 0 0 -2.1700 0.9800 0.0000 C 0 0 0 0 0 0 1.3000 0.9800 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 0.4500 2.5100 0.0000 O 0 0 0 0 0 0 2.1700 2.4900 0.0000 C 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.9800 0.0000 C 0 0 0 0 0 0 2.1700 0.4900 0.0000 C 0 0 0 0 0 0 1.3000 -1.0100 0.0000 N 0 0 0 0 0 0 1.3000 -2.0200 0.0000 C 0 0 0 0 0 0 2.1700 -2.5100 0.0000 O 0 0 0 0 0 0 0.4400 -2.5100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 20 21 2 0 20 22 1 0 M END > (5805) ST019682 > (5805) C16H15N3O3 > (5805) 297.313507080078 > (5805) > (5805) 73 > (5805) E > (5805) 7 > (5805) MyriaScreenII > (5805) http://myriascreen.com/ > (5805) N1(C(Nc2c(C1=O)cccc2)c1c(O)cccc1)NC(=O)C > (5805) N-[2-(2-hydroxyphenyl)-4-oxo-1,2,3-trihydroquinazolin-3-yl]acetamide > (5805) 6 > (5805) 4 > (5805) 3 > (5805) -3.18232893943787 > (5805) 0.350194662809372 > (5805) 3 > (5805) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.7500 1.8500 0.0000 C 0 0 0 0 0 0 -0.2700 1.8500 0.0000 C 0 0 0 0 0 0 -0.5700 2.8100 0.0000 N 0 0 0 0 0 0 0.2400 3.3700 0.0000 O 0 0 0 0 0 0 1.0600 2.8100 0.0000 C 0 0 0 0 0 0 2.0100 3.1000 0.0000 O 0 0 0 0 0 0 -0.7700 0.9800 0.0000 C 0 0 0 0 0 0 -0.2700 0.1200 0.0000 C 0 0 0 0 0 0 -0.7700 -0.7400 0.0000 C 0 0 0 0 0 0 -1.7700 -0.7400 0.0000 C 0 0 0 0 0 0 -2.2800 0.1200 0.0000 C 0 0 0 0 0 0 -1.7700 0.9800 0.0000 C 0 0 0 0 0 0 -2.2500 -1.6000 0.0000 O 0 0 0 0 0 0 -3.2500 -1.6100 0.0000 C 0 0 0 0 0 0 -3.7300 -2.4700 0.0000 C 0 0 0 0 0 0 -4.7500 -2.4900 0.0000 C 0 0 0 0 0 0 -5.2400 -3.3700 0.0000 C 0 0 0 0 0 0 1.2400 0.9800 0.0000 C 0 0 0 0 0 0 2.2500 0.9800 0.0000 C 0 0 0 0 0 0 2.7400 0.1200 0.0000 C 0 0 0 0 0 0 3.7600 0.1200 0.0000 C 0 0 0 0 0 0 4.2400 0.9800 0.0000 C 0 0 0 0 0 0 5.2400 0.9800 0.0000 Br 0 0 0 0 0 0 3.7600 1.8500 0.0000 C 0 0 0 0 0 0 2.7400 1.8500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 2 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 19 20 1 0 19 25 2 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 M END > (5806) ST019693 > (5806) C20H18BrNO3 > (5806) 400.271850585938 > (5806) > (5806) 73 > (5806) F > (5806) 7 > (5806) MyriaScreenII > (5806) http://myriascreen.com/ > (5806) C1(/C(=NOC1=O)c1ccc(cc1)OCCCC)=C\c1ccc(cc1)Br > (5806) 4-[(4-bromophenyl)methylene]-3-(4-butoxyphenyl)isoxazol-5-one > (5806) 4 > (5806) 3 > (5806) 3 > (5806) -5.55505037307739 > (5806) 6.45537662506104 > (5806) 3 > (5806) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -1.5000 2.2900 0.0000 C 0 0 0 0 0 0 -2.5000 2.2900 0.0000 C 0 0 0 0 0 0 -2.8200 3.2200 0.0000 N 0 0 0 0 0 0 -2.0000 3.8000 0.0000 O 0 0 0 0 0 0 -1.2100 3.2200 0.0000 C 0 0 0 0 0 0 -0.2400 3.6000 0.0000 O 0 0 0 0 0 0 -2.9900 1.4300 0.0000 C 0 0 0 0 0 0 -2.5000 0.5600 0.0000 C 0 0 0 0 0 0 -2.9900 -0.3000 0.0000 C 0 0 0 0 0 0 -3.9900 -0.3000 0.0000 C 0 0 0 0 0 0 -4.5100 0.5600 0.0000 C 0 0 0 0 0 0 -3.9900 1.4300 0.0000 C 0 0 0 0 0 0 -4.4800 -1.2000 0.0000 O 0 0 0 0 0 0 -3.9500 -2.0600 0.0000 C 0 0 0 0 0 0 -4.4400 -2.9400 0.0000 C 0 0 0 0 0 0 -3.9200 -3.8000 0.0000 C 0 0 0 0 0 0 -1.0000 1.4300 0.0000 C 0 0 0 0 0 0 0.0100 1.4300 0.0000 C 0 0 0 0 0 0 0.5200 0.5600 0.0000 C 0 0 0 0 0 0 1.5100 0.5600 0.0000 C 0 0 0 0 0 0 2.0100 1.4300 0.0000 C 0 0 0 0 0 0 3.0000 1.4300 0.0000 O 0 0 0 0 0 0 3.5200 0.5600 0.0000 C 0 0 0 0 0 0 2.9900 -0.2700 0.0000 O 0 0 0 0 0 0 4.5100 0.5300 0.0000 C 0 0 0 0 0 0 1.5000 2.2900 0.0000 C 0 0 0 0 0 0 0.4900 2.2900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 2 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 1 0 18 27 2 0 19 20 2 0 20 21 1 0 21 22 1 0 21 26 2 0 22 23 1 0 23 24 2 0 23 25 1 0 26 27 1 0 M END > (5807) ST019745 > (5807) C21H19NO5 > (5807) 365.385589599609 > (5807) > (5807) 73 > (5807) G > (5807) 7 > (5807) MyriaScreenII > (5807) http://myriascreen.com/ > (5807) C1(/C(=NOC1=O)c1ccc(cc1)OCCC)=C\c1ccc(OC(=O)C)cc1 > (5807) 4-{[5-oxo-3-(4-propoxyphenyl)isoxazol-4-ylidene]methyl}phenyl acetate > (5807) 6 > (5807) 4 > (5807) 3 > (5807) -5.16445016860962 > (5807) 5.04599666595459 > (5807) 5 > (5807) 0 $$$$ 12131116032D http://www.chemnavigator.com 32 34 0 0 0 0 0 0 0 0999 V2000 -1.2500 1.8500 0.0000 C 0 0 0 0 0 0 -2.2700 1.8500 0.0000 C 0 0 0 0 0 0 -2.5600 2.7700 0.0000 N 0 0 0 0 0 0 -1.7300 3.3400 0.0000 O 0 0 0 0 0 0 -0.9600 2.7700 0.0000 C 0 0 0 0 0 0 0.0300 3.1100 0.0000 O 0 0 0 0 0 0 -2.7600 0.9800 0.0000 C 0 0 0 0 0 0 -2.2700 0.1300 0.0000 C 0 0 0 0 0 0 -2.7600 -0.7400 0.0000 C 0 0 0 0 0 0 -3.7800 -0.7400 0.0000 C 0 0 0 0 0 0 -4.2500 0.1300 0.0000 C 0 0 0 0 0 0 -3.7800 0.9800 0.0000 C 0 0 0 0 0 0 -4.2900 -1.6000 0.0000 O 0 0 0 0 0 0 -5.2800 -1.6000 0.0000 C 0 0 0 0 0 0 -2.2400 -1.6000 0.0000 O 0 0 0 0 0 0 -2.7200 -2.4700 0.0000 C 0 0 0 0 0 0 -0.7600 0.9800 0.0000 C 0 0 0 0 0 0 0.2500 0.9800 0.0000 C 0 0 0 0 0 0 0.7400 0.1300 0.0000 C 0 0 0 0 0 0 1.7600 0.1300 0.0000 C 0 0 0 0 0 0 2.2700 0.9800 0.0000 C 0 0 0 0 0 0 1.7600 1.8500 0.0000 C 0 0 0 0 0 0 0.7400 1.8500 0.0000 C 0 0 0 0 0 0 3.2700 0.9800 0.0000 O 0 0 0 0 0 0 3.7800 1.8500 0.0000 C 0 0 0 0 0 0 4.7700 1.8500 0.0000 C 0 0 0 0 0 0 5.2800 0.9800 0.0000 C 0 0 0 0 0 0 4.7700 0.1300 0.0000 C 0 0 0 0 0 0 5.2800 -0.7400 0.0000 C 0 0 0 0 0 0 4.7700 -1.6000 0.0000 C 0 0 0 0 0 0 5.2800 -2.4700 0.0000 C 0 0 0 0 0 0 4.7700 -3.3400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 2 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 15 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 15 16 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 M END > (5808) ST019770 > (5808) C26H31NO5 > (5808) 437.535888671875 > (5808) > (5808) 73 > (5808) H > (5808) 7 > (5808) MyriaScreenII > (5808) http://myriascreen.com/ > (5808) C1(/C(=NOC1=O)c1cc(OC)c(cc1)OC)=C\c1ccc(cc1)OCCCCCCCC > (5808) 3-(3,4-dimethoxyphenyl)-4-[(4-octyloxyphenyl)methylene]isoxazol-5-one > (5808) 6 > (5808) 3 > (5808) 10 > (5808) -6.2609920501709 > (5808) 7.34857940673828 > (5808) 5 > (5808) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 4.7600 -2.0100 0.0000 N 0 0 0 0 0 0 3.8800 -1.4900 0.0000 C 0 0 0 0 0 0 3.0200 -0.9900 0.0000 C 0 0 0 0 0 0 2.1600 -1.4900 0.0000 C 0 0 0 0 0 0 1.2700 -0.9900 0.0000 N 0 0 0 0 0 0 0.4100 -1.4900 0.0000 C 0 0 0 0 0 0 -0.4500 -0.9900 0.0000 C 0 0 0 0 0 0 -0.4500 0.0100 0.0000 O 0 0 0 0 0 0 -1.3100 -1.4900 0.0000 N 0 0 0 0 0 0 -2.1700 -0.9900 0.0000 C 0 0 0 0 0 0 -2.1700 0.0100 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.8900 0.0100 0.0000 C 0 0 0 0 0 0 -4.7600 0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 1.5100 0.0000 C 0 0 0 0 0 0 -3.8900 2.0100 0.0000 C 0 0 0 0 0 0 -3.0300 1.5000 0.0000 C 0 0 0 0 0 0 1.2700 0.0100 0.0000 C 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 18 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (5809) ST019838 > (5809) C14H19N3O > (5809) 245.324478149414 > (5809) > (5809) 73 > (5809) A > (5809) 8 > (5809) MyriaScreenII > (5809) http://myriascreen.com/ > (5809) N#CCCN(CC(=O)NCCc1ccccc1)C > (5809) 2-[(2-cyanoethyl)methylamino]-N-(2-phenylethyl)acetamide > (5809) 4 > (5809) 4 > (5809) 6 > (5809) -3.38414096832275 > (5809) 0.837619662284851 > (5809) 1 > (5809) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -0.2700 -1.2900 0.0000 C 0 0 0 0 0 0 0.7400 -1.2900 0.0000 N 0 0 0 0 0 0 1.2400 -0.4300 0.0000 C 0 0 0 0 0 0 2.2300 -0.4300 0.0000 C 0 0 0 0 0 0 2.7400 0.4300 0.0000 C 0 0 0 0 0 0 2.2400 1.2900 0.0000 C 0 0 0 0 0 0 2.7900 2.1600 0.0000 N 0 0 0 0 0 0 3.7600 2.1600 0.0000 C 0 0 0 0 0 0 4.2700 3.0200 0.0000 O 0 0 0 0 0 0 4.2700 1.2900 0.0000 C 0 0 0 0 0 0 1.2400 1.2900 0.0000 C 0 0 0 0 0 0 0.7400 0.4300 0.0000 C 0 0 0 0 0 0 -0.7600 -0.4400 0.0000 O 0 0 0 0 0 0 -0.7600 -2.1700 0.0000 C 0 0 0 0 0 0 -1.7500 -2.1700 0.0000 N 0 0 0 0 0 0 -2.2700 -1.2900 0.0000 C 0 0 0 0 0 0 -3.2800 -1.2900 0.0000 C 0 0 0 0 0 0 -3.7800 -0.4400 0.0000 C 0 0 0 0 0 0 -4.2700 0.4500 0.0000 N 0 0 0 0 0 0 -2.2700 -3.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 1 0 3 4 1 0 3 12 2 0 4 5 2 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 3 0 M END > (5810) ST019841 > (5810) C14H18N4O2 > (5810) 274.322692871094 > (5810) > (5810) 73 > (5810) B > (5810) 8 > (5810) MyriaScreenII > (5810) http://myriascreen.com/ > (5810) C(Nc1ccc(NC(=O)C)cc1)(=O)CN(CCC#N)C > (5810) N-[4-(acetylamino)phenyl]-2-[(2-cyanoethyl)methylamino]acetamide > (5810) 6 > (5810) 4 > (5810) 4 > (5810) -2.87109684944153 > (5810) -0.89406830072403 > (5810) 2 > (5810) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 0.5000 -0.4200 0.0000 C 0 0 0 0 0 0 1.5100 -0.4200 0.0000 N 0 0 0 0 0 0 2.0100 0.4300 0.0000 C 0 0 0 0 0 0 2.9900 0.4300 0.0000 C 0 0 0 0 0 0 3.4700 -0.4700 0.0000 F 0 0 0 0 0 0 3.5100 1.2700 0.0000 C 0 0 0 0 0 0 3.0200 2.1400 0.0000 C 0 0 0 0 0 0 2.0200 2.1600 0.0000 C 0 0 0 0 0 0 1.5200 1.3000 0.0000 C 0 0 0 0 0 0 0.0100 0.4200 0.0000 O 0 0 0 0 0 0 0.0100 -1.3100 0.0000 C 0 0 0 0 0 0 -0.9800 -1.3100 0.0000 N 0 0 0 0 0 0 -1.5100 -0.4200 0.0000 C 0 0 0 0 0 0 -2.5200 -0.4200 0.0000 C 0 0 0 0 0 0 -3.0100 0.4200 0.0000 C 0 0 0 0 0 0 -3.5100 1.3100 0.0000 N 0 0 0 0 0 0 -1.5100 -2.1600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 1 0 3 9 2 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 3 0 M END > (5811) ST019844 > (5811) C12H14FN3O > (5811) 235.261184692383 > (5811) > (5811) 73 > (5811) C > (5811) 8 > (5811) MyriaScreenII > (5811) http://myriascreen.com/ > (5811) C(Nc1c(F)cccc1)(=O)CN(CCC#N)C > (5811) 2-[(2-cyanoethyl)methylamino]-N-(2-fluorophenyl)acetamide > (5811) 4 > (5811) 4 > (5811) 4 > (5811) -2.96030020713806 > (5811) 5.69668747484684E-02 > (5811) 1 > (5811) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -0.6000 1.5100 0.0000 C 0 0 0 0 0 0 0.2700 1.0100 0.0000 N 0 0 0 0 0 0 0.2700 -0.0200 0.0000 C 0 0 0 0 0 0 1.1600 -0.5100 0.0000 N 0 0 0 0 0 0 1.1600 -1.5100 0.0000 C 0 0 0 0 0 0 2.0200 -2.0000 0.0000 C 0 0 0 0 0 0 1.7900 -3.0000 0.0000 N 0 0 0 0 0 0 0.8300 -3.1000 0.0000 O 0 0 0 0 0 0 0.4000 -2.2000 0.0000 N 0 0 0 0 0 0 2.9500 -1.6100 0.0000 N 0 0 0 0 0 0 3.0800 -0.6100 0.0000 C 0 0 0 0 0 0 2.2900 -0.0200 0.0000 O 0 0 0 0 0 0 4.0400 -0.2200 0.0000 C 0 0 0 0 0 0 -0.6000 -0.5100 0.0000 C 0 0 0 0 0 0 -0.6000 -1.5100 0.0000 C 0 0 0 0 0 0 -1.4600 -2.0000 0.0000 C 0 0 0 0 0 0 -2.3200 -1.5100 0.0000 C 0 0 0 0 0 0 -3.1800 -2.0000 0.0000 N 0 0 0 0 0 0 -4.0400 -1.5100 0.0000 O 0 0 0 0 0 0 -3.1800 -3.0000 0.0000 O 0 0 0 0 0 0 -2.3200 -0.5100 0.0000 C 0 0 0 0 0 0 -1.4600 -0.0200 0.0000 C 0 0 0 0 0 0 1.1300 1.5100 0.0000 C 0 0 0 0 0 0 1.1300 2.5000 0.0000 O 0 0 0 0 0 0 1.9900 1.0100 0.0000 C 0 0 0 0 0 0 -0.6000 2.5000 0.0000 C 0 0 0 0 0 0 -1.5600 2.8000 0.0000 N 0 0 0 0 0 0 -2.1200 2.0400 0.0000 O 0 0 0 0 0 0 -1.5600 1.2100 0.0000 N 0 0 0 0 0 0 0.2300 3.1000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 26 1 0 1 29 2 0 2 3 1 0 2 23 1 0 3 4 1 0 3 14 1 0 4 5 1 0 5 6 1 0 5 9 2 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 2 0 11 13 1 0 14 15 2 0 14 22 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 21 1 0 18 19 1 0 18 20 2 0 21 22 2 0 23 24 2 0 23 25 1 0 26 27 2 0 26 30 1 0 27 28 1 0 28 29 1 0 M CHG 2 18 1 19 -1 M END > (5812) ST019915 > (5812) C15H15N9O6 > (5812) 417.341156005859 > (5812) > (5812) 73 > (5812) D > (5812) 8 > (5812) MyriaScreenII > (5812) http://myriascreen.com/ > (5812) c1(N(C(Nc2c(non2)NC(=O)C)c2ccc([N+]([O-])=O)cc2)C(=O)C)c(non1)N > (5812) N-[4-({[N-(4-amino(1,2,5-oxadiazol-3-yl))acetylamino](4-nitrophenyl)methyl}ami no)-1,2,5-oxadiazol-3-yl]acetamide > (5812) 15 > (5812) 4 > (5812) 2 > (5812) -2.90047287940979 > (5812) -1.5816707611084 > (5812) 6 > (5812) 4 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 0.4400 0.4900 0.0000 C 0 0 0 0 0 0 -0.4100 0.9900 0.0000 C 0 0 0 0 0 0 -1.2900 0.4900 0.0000 C 0 0 0 0 0 0 -1.2900 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4100 -0.9900 0.0000 C 0 0 0 0 0 0 0.4400 -0.4900 0.0000 C 0 0 0 0 0 0 1.3100 -1.0300 0.0000 C 0 0 0 0 0 0 -0.4100 -1.9900 0.0000 C 0 0 0 0 0 0 -2.1800 0.9600 0.0000 C 0 0 0 0 0 0 -0.4100 1.9900 0.0000 C 0 0 0 0 0 0 1.3100 1.0100 0.0000 C 0 0 0 0 0 0 2.1800 0.5200 0.0000 O 0 0 0 0 0 0 1.3100 1.9900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 11 1 0 2 3 2 0 2 10 1 0 3 4 1 0 3 9 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 1 0 11 12 2 0 11 13 1 0 M END > (5813) ST019977 > (5813) C11H14O2 > (5813) 178.23095703125 > (5813) > (5813) 73 > (5813) E > (5813) 8 > (5813) MyriaScreenII > (5813) http://myriascreen.com/ > (5813) c1(c(c(C)cc(c1C)C)C)C(=O)O > (5813) 2,3,5,6-tetramethylbenzoic acid > (5813) 2 > (5813) 4 > (5813) 1 > (5813) -3.82966113090515 > (5813) 3.91047430038452 > (5813) 2 > (5813) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.5900 1.5200 0.0000 C 0 0 0 0 0 0 -3.1000 2.3900 0.0000 C 0 0 0 0 0 0 -4.1000 2.3800 0.0000 C 0 0 0 0 0 0 -4.6000 1.5100 0.0000 C 0 0 0 0 0 0 -4.0900 0.6400 0.0000 C 0 0 0 0 0 0 -3.0900 0.6500 0.0000 C 0 0 0 0 0 0 -1.7100 2.0000 0.0000 C 0 0 0 0 0 0 -0.8400 1.5000 0.0000 C 0 0 0 0 0 0 -0.8400 0.5000 0.0000 C 0 0 0 0 0 0 0.0100 0.0000 0.0000 N 0 0 0 0 0 0 0.8800 0.4900 0.0000 C 0 0 0 0 0 0 0.8900 1.4900 0.0000 C 0 0 0 0 0 0 0.0300 2.0000 0.0000 C 0 0 0 0 0 0 0.0100 3.0000 0.0000 O 0 0 0 0 0 0 1.7500 2.0000 0.0000 C 0 0 0 0 0 0 2.6200 1.5000 0.0000 C 0 0 0 0 0 0 3.1100 0.6400 0.0000 C 0 0 0 0 0 0 4.1000 0.6300 0.0000 C 0 0 0 0 0 0 4.6000 1.4900 0.0000 C 0 0 0 0 0 0 4.1000 2.3600 0.0000 C 0 0 0 0 0 0 3.1100 2.3600 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.7200 -1.7100 0.0000 O 0 0 0 0 0 0 0.8600 -1.5000 0.0000 O 0 0 0 0 0 0 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 1.7200 -3.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 7 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 2 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 10 22 1 0 11 12 1 0 12 13 1 0 12 15 2 0 13 14 2 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 M END > (5814) ST020106 > (5814) C22H21NO3 > (5814) 347.413665771484 > (5814) > (5814) 73 > (5814) F > (5814) 8 > (5814) MyriaScreenII > (5814) http://myriascreen.com/ > (5814) c1(/C=C2\C(C(/CN(C2)C(=O)OCC)=C/c2ccccc2)=O)ccccc1 > (5814) ethyl 3,5-bis(phenylmethylene)-4-oxoazaperhydroinecarboxylate > (5814) 4 > (5814) 4 > (5814) 2 > (5814) -5.47181558609009 > (5814) 5.91940927505493 > (5814) 3 > (5814) 0 $$$$ 12131116032D http://www.chemnavigator.com 34 36 0 0 0 0 0 0 0 0999 V2000 -2.5800 0.8100 0.0000 C 0 0 0 0 0 0 -3.0800 1.6800 0.0000 C 0 0 0 0 0 0 -4.0900 1.6700 0.0000 C 0 0 0 0 0 0 -4.5800 0.8000 0.0000 C 0 0 0 0 0 0 -4.0700 -0.0700 0.0000 C 0 0 0 0 0 0 -3.0700 -0.0600 0.0000 C 0 0 0 0 0 0 -5.5900 0.8000 0.0000 O 0 0 0 0 0 0 -6.6000 0.8000 0.0000 C 0 0 0 0 0 0 -3.0900 2.6900 0.0000 O 0 0 0 0 0 0 -3.1000 3.7000 0.0000 C 0 0 0 0 0 0 -1.7000 1.3000 0.0000 C 0 0 0 0 0 0 -0.8300 0.8000 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2000 0.0000 C 0 0 0 0 0 0 0.0200 -0.7000 0.0000 N 0 0 0 0 0 0 0.8900 -0.2100 0.0000 C 0 0 0 0 0 0 0.8900 0.7900 0.0000 C 0 0 0 0 0 0 0.0300 1.3000 0.0000 C 0 0 0 0 0 0 0.0200 2.3000 0.0000 O 0 0 0 0 0 0 1.7500 1.3000 0.0000 C 0 0 0 0 0 0 2.6200 0.8000 0.0000 C 0 0 0 0 0 0 3.1100 -0.0600 0.0000 C 0 0 0 0 0 0 4.1000 -0.0700 0.0000 C 0 0 0 0 0 0 4.6000 0.7900 0.0000 C 0 0 0 0 0 0 4.1000 1.6500 0.0000 C 0 0 0 0 0 0 3.1100 1.6500 0.0000 C 0 0 0 0 0 0 3.1000 2.6600 0.0000 O 0 0 0 0 0 0 3.0900 3.6700 0.0000 C 0 0 0 0 0 0 5.6000 0.7900 0.0000 O 0 0 0 0 0 0 6.6000 0.8000 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.8700 -2.2000 0.0000 O 0 0 0 0 0 0 1.7300 -2.7000 0.0000 C 0 0 0 0 0 0 1.7300 -3.7000 0.0000 C 0 0 0 0 0 0 -0.7100 -2.4000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 9 10 1 0 11 12 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 14 30 1 0 15 16 1 0 16 17 1 0 16 19 2 0 17 18 2 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 28 1 0 24 25 2 0 25 26 1 0 26 27 1 0 28 29 1 0 30 31 1 0 30 34 2 0 31 32 1 0 32 33 1 0 M END > (5815) ST020108 > (5815) C26H29NO7 > (5815) 467.518798828125 > (5815) > (5815) 73 > (5815) G > (5815) 8 > (5815) MyriaScreenII > (5815) http://myriascreen.com/ > (5815) c1(/C=C2/CN(C(=O)OCC)C\C(C2=O)=C/c2c(OC)cc(OC)cc2)ccc(OC)cc1OC > (5815) ethyl 3,5-bis[(2,4-dimethoxyphenyl)methylene]-4-oxoazaperhydroinecarboxylate > (5815) 8 > (5815) 4 > (5815) 8 > (5815) -5.85401439666748 > (5815) 5.65470552444458 > (5815) 7 > (5815) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -0.9000 0.8300 0.0000 C 0 0 0 0 0 0 -0.0200 1.3500 0.0000 C 0 0 0 0 0 0 0.8700 0.8300 0.0000 C 0 0 0 0 0 0 0.8700 -0.1900 0.0000 C 0 0 0 0 0 0 -0.0200 -0.7000 0.0000 N 0 0 0 0 0 0 -0.9000 -0.1900 0.0000 C 0 0 0 0 0 0 -0.0200 -1.8300 0.0000 C 0 0 0 0 0 0 -0.9300 -2.3500 0.0000 C 0 0 0 0 0 0 0.9200 -2.3700 0.0000 C 0 0 0 0 0 0 1.7600 1.3400 0.0000 C 0 0 0 0 0 0 2.6400 0.8200 0.0000 C 0 0 0 0 0 0 3.1400 1.6900 0.0000 C 0 0 0 0 0 0 4.1500 1.7000 0.0000 C 0 0 0 0 0 0 4.6600 0.8100 0.0000 C 0 0 0 0 0 0 4.1500 -0.0600 0.0000 C 0 0 0 0 0 0 3.1400 -0.0500 0.0000 C 0 0 0 0 0 0 5.4600 0.8100 0.0000 O 0 0 0 0 0 0 6.0700 0.2000 0.0000 C 0 0 0 0 0 0 -0.0200 2.3700 0.0000 O 0 0 0 0 0 0 -1.7900 1.3400 0.0000 C 0 0 0 0 0 0 -2.6700 0.8200 0.0000 C 0 0 0 0 0 0 -3.1800 -0.0500 0.0000 C 0 0 0 0 0 0 -4.1900 -0.0600 0.0000 C 0 0 0 0 0 0 -4.7100 0.8200 0.0000 C 0 0 0 0 0 0 -4.2000 1.7100 0.0000 C 0 0 0 0 0 0 -3.1800 1.7100 0.0000 C 0 0 0 0 0 0 -5.4000 0.8200 0.0000 O 0 0 0 0 0 0 -6.0700 0.1600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 20 2 0 2 3 1 0 2 19 2 0 3 4 1 0 3 10 2 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 20 21 1 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 24 27 1 0 25 26 1 0 27 28 1 0 M END > (5816) ST020128 > (5816) C24H27NO3 > (5816) 377.483306884766 > (5816) > (5816) 73 > (5816) H > (5816) 8 > (5816) MyriaScreenII > (5816) http://myriascreen.com/ > (5816) C1(/C(/C(=C\c2ccc(cc2)OC)CN(C1)C(C)C)=O)=C\c1ccc(cc1)OC > (5816) 3,5-bis[(4-methoxyphenyl)methylene]-1-(methylethyl)azaperhydroin-4-one > (5816) 4 > (5816) 4 > (5816) 0 > (5816) -5.57311868667603 > (5816) 5.65675258636475 > (5816) 3 > (5816) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.5400 -2.3200 0.0000 C 0 0 0 0 0 0 -0.2300 -1.3700 0.0000 C 0 0 0 0 0 0 0.7700 -1.3700 0.0000 C 0 0 0 0 0 0 1.0800 -2.3200 0.0000 C 0 0 0 0 0 0 1.9500 -2.8200 0.0000 C 0 0 0 0 0 0 0.2700 -2.9100 0.0000 N 0 0 0 0 0 0 1.2700 -0.5100 0.0000 C 0 0 0 0 0 0 2.2700 -0.5100 0.0000 O 0 0 0 0 0 0 0.7700 0.3600 0.0000 O 0 0 0 0 0 0 1.2700 1.2300 0.0000 C 0 0 0 0 0 0 0.7700 2.0900 0.0000 C 0 0 0 0 0 0 1.2700 2.9600 0.0000 C 0 0 0 0 0 0 0.7700 3.8200 0.0000 C 0 0 0 0 0 0 -0.2300 3.8200 0.0000 C 0 0 0 0 0 0 -0.7300 2.9600 0.0000 C 0 0 0 0 0 0 -0.2300 2.0900 0.0000 C 0 0 0 0 0 0 -0.7300 -0.5100 0.0000 C 0 0 0 0 0 0 -1.4000 -2.8200 0.0000 C 0 0 0 0 0 0 -1.4000 -3.8200 0.0000 O 0 0 0 0 0 0 -2.2700 -2.3200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 17 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 6 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 18 19 2 0 18 20 1 0 M END > (5817) ST020162 > (5817) C15H15NO4 > (5817) 273.288452148438 > (5817) > (5817) 73 > (5817) A > (5817) 9 > (5817) MyriaScreenII > (5817) http://myriascreen.com/ > (5817) c1(c(c(c([nH]1)C)C(OCc1ccccc1)=O)C)C(=O)O > (5817) 3,5-dimethyl-4-[benzyloxycarbonyl]pyrrole-2-carboxylic acid > (5817) 5 > (5817) 4 > (5817) 5 > (5817) -3.86045861244202 > (5817) 3.03215026855469 > (5817) 4 > (5817) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 1.3600 -1.4100 0.0000 C 0 0 0 0 0 0 1.8400 -2.3100 0.0000 C 0 0 0 0 0 0 2.8300 -2.1400 0.0000 C 0 0 0 0 0 0 3.0000 -1.1600 0.0000 C 0 0 0 0 0 0 2.1000 -0.7100 0.0000 S 0 0 0 0 0 0 3.9400 -0.8400 0.0000 C 0 0 0 0 0 0 4.7100 -1.4800 0.0000 C 0 0 0 0 0 0 4.5200 -2.4700 0.0000 C 0 0 0 0 0 0 3.5900 -2.8000 0.0000 C 0 0 0 0 0 0 1.3500 -3.2200 0.0000 C 0 0 0 0 0 0 0.5700 -3.2300 0.0000 O 0 0 0 0 0 0 1.9000 -4.1000 0.0000 O 0 0 0 0 0 0 1.4000 -4.9900 0.0000 C 0 0 0 0 0 0 0.3800 -1.3800 0.0000 N 0 0 0 0 0 0 -0.1200 -0.5100 0.0000 C 0 0 0 0 0 0 -1.1400 -0.5100 0.0000 C 0 0 0 0 0 0 -1.6600 0.3600 0.0000 O 0 0 0 0 0 0 -2.6800 0.3600 0.0000 C 0 0 0 0 0 0 -3.1800 -0.5100 0.0000 C 0 0 0 0 0 0 -4.1900 -0.5100 0.0000 C 0 0 0 0 0 0 -4.7100 0.3600 0.0000 C 0 0 0 0 0 0 -4.1600 1.2700 0.0000 C 0 0 0 0 0 0 -3.1800 1.2400 0.0000 C 0 0 0 0 0 0 -1.6600 -1.3800 0.0000 C 0 0 0 0 0 0 -2.6800 -1.3800 0.0000 C 0 0 0 0 0 0 0.3200 0.3100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 2 0 10 12 1 0 12 13 1 0 14 15 1 0 15 16 1 0 15 26 2 0 16 17 1 0 16 24 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 25 1 0 M END > (5818) ST020207 > (5818) C20H23NO4S > (5818) 373.472961425781 > (5818) > (5818) 73 > (5818) B > (5818) 9 > (5818) MyriaScreenII > (5818) http://myriascreen.com/ > (5818) c1(c(c2CCCCc2s1)C(=O)OC)NC(C(Oc1ccccc1)CC)=O > (5818) methyl 2-(2-phenoxybutanoylamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbox ylate > (5818) 5 > (5818) 4 > (5818) 5 > (5818) -5.35875558853149 > (5818) 5.78425407409668 > (5818) 4 > (5818) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -6.7500 0.3000 0.0000 C 0 0 0 0 0 0 -5.8800 -0.2000 0.0000 C 0 0 0 0 0 0 -5.0200 0.3000 0.0000 C 0 0 0 0 0 0 -5.0200 1.3000 0.0000 C 0 0 0 0 0 0 -4.1600 1.8000 0.0000 C 0 0 0 0 0 0 -3.2900 1.3000 0.0000 C 0 0 0 0 0 0 -3.2900 0.3000 0.0000 C 0 0 0 0 0 0 -4.1600 -0.2000 0.0000 C 0 0 0 0 0 0 -2.3300 -0.0100 0.0000 N 0 0 0 0 0 0 -1.7400 0.8000 0.0000 C 0 0 0 0 0 0 -0.7400 0.8000 0.0000 C 0 0 0 0 0 0 -0.2400 1.6600 0.0000 C 0 0 0 0 0 0 0.7600 1.6600 0.0000 C 0 0 0 0 0 0 1.2600 0.8000 0.0000 C 0 0 0 0 0 0 0.7600 -0.0700 0.0000 C 0 0 0 0 0 0 -0.2400 -0.0700 0.0000 C 0 0 0 0 0 0 2.2600 0.8000 0.0000 N 0 0 0 0 0 0 2.7500 -0.0700 0.0000 C 0 0 0 0 0 0 3.7500 -0.0700 0.0000 C 0 0 0 0 0 0 4.2500 -0.9400 0.0000 C 0 0 0 0 0 0 5.2500 -0.9400 0.0000 C 0 0 0 0 0 0 5.7500 -0.0700 0.0000 C 0 0 0 0 0 0 5.2500 0.8000 0.0000 C 0 0 0 0 0 0 4.2500 0.8000 0.0000 C 0 0 0 0 0 0 6.7500 -0.0700 0.0000 Cl 0 0 0 0 0 0 5.7500 -1.8000 0.0000 Cl 0 0 0 0 0 0 2.2600 -0.9400 0.0000 O 0 0 0 0 0 0 -2.3300 1.6100 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 28 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 10 28 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 18 19 1 0 18 27 2 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 21 26 1 0 22 23 2 0 22 25 1 0 23 24 1 0 M END > (5819) ST020325 > (5819) C22H16Cl2N2O2 > (5819) 411.286712646484 > (5819) > (5819) 73 > (5819) C > (5819) 9 > (5819) MyriaScreenII > (5819) http://myriascreen.com/ > (5819) CCc1cc2nc(oc2cc1)c1ccc(NC(c2cc(Cl)c(cc2)Cl)=O)cc1 > (5819) (3,4-dichlorophenyl)-N-[4-(5-ethylbenzoxazol-2-yl)phenyl]carboxamide > (5819) 4 > (5819) 3 > (5819) 2 > (5819) -5.88692378997803 > (5819) 7.08859968185425 > (5819) 2 > (5819) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.5300 -1.3100 0.0000 C 0 0 0 0 0 0 -2.0300 -0.4400 0.0000 C 0 0 0 0 0 0 -1.5100 0.4300 0.0000 C 0 0 0 0 0 0 -2.0100 1.2900 0.0000 O 0 0 0 0 0 0 -0.5100 0.4100 0.0000 N 0 0 0 0 0 0 -0.0300 -0.4600 0.0000 C 0 0 0 0 0 0 0.9800 -0.4600 0.0000 C 0 0 0 0 0 0 1.4900 0.4000 0.0000 C 0 0 0 0 0 0 2.4900 0.3900 0.0000 C 0 0 0 0 0 0 2.9800 -0.4900 0.0000 C 0 0 0 0 0 0 2.4700 -1.3400 0.0000 C 0 0 0 0 0 0 1.4700 -1.3400 0.0000 C 0 0 0 0 0 0 3.9800 -0.4900 0.0000 O 0 0 0 0 0 0 2.9900 1.2500 0.0000 O 0 0 0 0 0 0 3.9900 1.2400 0.0000 C 0 0 0 0 0 0 0.9900 1.2600 0.0000 N 0 0 0 0 0 0 1.5000 2.1300 0.0000 O 0 0 0 0 0 0 -0.0100 1.2800 0.0000 O 0 0 0 0 0 0 -0.5300 -1.3200 0.0000 N 0 0 0 0 0 0 -3.0100 -0.6400 0.0000 C 0 0 0 0 0 0 -3.7400 0.0400 0.0000 C 0 0 0 0 0 0 -3.1100 -1.6400 0.0000 C 0 0 0 0 0 0 -3.9900 -2.1300 0.0000 C 0 0 0 0 0 0 -2.2100 -2.0400 0.0000 S 0 0 0 0 0 0 1 2 2 0 1 19 1 0 1 24 1 0 2 3 1 0 2 20 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 6 19 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 16 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 1 0 16 17 1 0 16 18 2 0 20 21 1 0 20 22 2 0 22 23 1 0 22 24 1 0 M CHG 2 16 1 17 -1 M END > (5820) ST020508 > (5820) C15H15N3O5S > (5820) 349.367309570313 > (5820) > (5820) 73 > (5820) D > (5820) 9 > (5820) MyriaScreenII > (5820) http://myriascreen.com/ > (5820) c12c(C(=O)NC(N1)c1c([N+]([O-])=O)c(OC)c(cc1)O)c(C)c(s2)C > (5820) 2-(4-hydroxy-3-methoxy-2-nitrophenyl)-5,6-dimethyl-1,2,3-trihydrothiopheno[2,3 -d]pyrimidin-4-one > (5820) 8 > (5820) 4 > (5820) 3 > (5820) -3.73274827003479 > (5820) 1.76486957073212 > (5820) 5 > (5820) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.5700 -1.7300 0.0000 C 0 0 0 0 0 0 -1.9400 -2.6600 0.0000 S 0 0 0 0 0 0 -1.2000 -3.2900 0.0000 C 0 0 0 0 0 0 -0.3300 -2.7400 0.0000 N 0 0 0 0 0 0 -0.5600 -1.7900 0.0000 N 0 0 0 0 0 0 -1.3200 -4.2800 0.0000 C 0 0 0 0 0 0 -2.1200 -0.9000 0.0000 N 0 0 0 0 0 0 -1.7100 -0.0500 0.0000 C 0 0 0 0 0 0 -2.3200 0.8100 0.0000 O 0 0 0 0 0 0 -0.7100 -0.0500 0.0000 C 0 0 0 0 0 0 -0.2400 0.7800 0.0000 C 0 0 0 0 0 0 -0.7100 1.6200 0.0000 C 0 0 0 0 0 0 -0.2500 2.4900 0.0000 C 0 0 0 0 0 0 0.7900 2.5100 0.0000 C 0 0 0 0 0 0 1.2800 3.4000 0.0000 N 0 0 0 0 0 0 2.3200 3.4100 0.0000 O 0 0 0 0 0 0 0.7700 4.2800 0.0000 O 0 0 0 0 0 0 1.2800 1.6500 0.0000 C 0 0 0 0 0 0 0.7600 0.7800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 7 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 19 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 2 0 18 19 2 0 M CHG 2 15 1 16 -1 M END > (5821) ST020542 > (5821) C11H10N4O3S > (5821) 278.291564941406 > (5821) > (5821) 73 > (5821) E > (5821) 9 > (5821) MyriaScreenII > (5821) http://myriascreen.com/ > (5821) c1(sc(C)nn1)NC(=O)Cc1ccc([N+]([O-])=O)cc1 > (5821) N-(5-methyl(1,3,4-thiadiazol-2-yl))-2-(4-nitrophenyl)acetamide > (5821) 7 > (5821) 4 > (5821) 1 > (5821) -3.4686291217804 > (5821) 1.41066837310791 > (5821) 3 > (5821) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 1.7600 -2.7700 0.0000 C 0 0 0 0 0 0 0.8800 -3.2500 0.0000 N 0 0 0 0 0 0 0.8300 -4.3000 0.0000 C 0 0 0 0 0 0 -0.0700 -4.7300 0.0000 N 0 0 0 0 0 0 -0.1000 -5.7400 0.0000 C 0 0 0 0 0 0 0.7500 -6.2800 0.0000 C 0 0 0 0 0 0 0.7100 -7.3000 0.0000 Br 0 0 0 0 0 0 1.6100 -5.8200 0.0000 C 0 0 0 0 0 0 1.6700 -4.8400 0.0000 C 0 0 0 0 0 0 1.7600 -1.7200 0.0000 C 0 0 0 0 0 0 2.6200 -1.2400 0.0000 C 0 0 0 0 0 0 2.6200 -0.2400 0.0000 C 0 0 0 0 0 0 1.7600 0.2400 0.0000 C 0 0 0 0 0 0 0.9100 -0.2400 0.0000 C 0 0 0 0 0 0 0.9100 -1.2400 0.0000 C 0 0 0 0 0 0 1.7600 1.2400 0.0000 C 0 0 0 0 0 0 0.9100 1.7600 0.0000 C 0 0 0 0 0 0 0.9100 2.7700 0.0000 C 0 0 0 0 0 0 0.0500 3.2500 0.0000 C 0 0 0 0 0 0 2.6200 -3.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 20 2 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (5822) ST020556 > (5822) C16H17BrN2O > (5822) 333.227874755859 > (5822) > (5822) 73 > (5822) F > (5822) 9 > (5822) MyriaScreenII > (5822) http://myriascreen.com/ > (5822) C(Nc1ncc(cc1)Br)(c1ccc(cc1)CCCC)=O > (5822) N-(5-bromo(2-pyridyl))(4-butylphenyl)carboxamide > (5822) 3 > (5822) 4 > (5822) 2 > (5822) -4.6371283531189 > (5822) 4.47098445892334 > (5822) 1 > (5822) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.5300 -3.9200 0.0000 N 0 0 0 0 0 0 0.0000 -3.0300 0.0000 C 0 0 0 0 0 0 0.4900 -2.1800 0.0000 C 0 0 0 0 0 0 0.0000 -1.3200 0.0000 C 0 0 0 0 0 0 -1.0000 -1.3200 0.0000 C 0 0 0 0 0 0 -1.4900 -0.4600 0.0000 C 0 0 0 0 0 0 -1.0000 0.3900 0.0000 C 0 0 0 0 0 0 -1.5200 1.2800 0.0000 N 0 0 0 0 0 0 -1.0000 2.1600 0.0000 C 0 0 0 0 0 0 -1.4900 3.0300 0.0000 N 0 0 0 0 0 0 -1.0000 3.9000 0.0000 C 0 0 0 0 0 0 0.0000 3.9000 0.0000 C 0 0 0 0 0 0 0.5300 4.7800 0.0000 Br 0 0 0 0 0 0 0.4900 3.0300 0.0000 C 0 0 0 0 0 0 0.0000 2.1600 0.0000 C 0 0 0 0 0 0 0.0000 0.3900 0.0000 O 0 0 0 0 0 0 -1.4900 -2.1800 0.0000 C 0 0 0 0 0 0 -1.0000 -3.0300 0.0000 C 0 0 0 0 0 0 0.0300 -4.7800 0.0000 O 0 0 0 0 0 0 1.5200 -3.9200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 2 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 17 18 2 0 M CHG 2 1 1 19 -1 M END > (5823) ST020693 > (5823) C13H10BrN3O3 > (5823) 336.144805908203 > (5823) > (5823) 73 > (5823) G > (5823) 9 > (5823) MyriaScreenII > (5823) http://myriascreen.com/ > (5823) [N+](c1ccc(CC(Nc2ncc(cc2)Br)=O)cc1)([O-])=O > (5823) N-(5-bromo(2-pyridyl))-2-(4-nitrophenyl)acetamide > (5823) 6 > (5823) 4 > (5823) 1 > (5823) -3.89704895019531 > (5823) 2.5091347694397 > (5823) 3 > (5823) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 2.6100 0.2800 0.0000 N 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 0.8600 0.2500 0.0000 C 0 0 0 0 0 0 0.8600 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7400 0.0000 O 0 0 0 0 0 0 -0.8600 1.2500 0.0000 C 0 0 0 0 0 0 -0.8600 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 -2.5900 0.2500 0.0000 C 0 0 0 0 0 0 -2.5900 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7400 0.0000 C 0 0 0 0 0 0 -3.4800 -0.2800 0.0000 C 0 0 0 0 0 0 1.7300 1.7400 0.0000 O 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.8600 -1.7400 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.5800 1.2800 0.0000 O 0 0 0 0 0 0 3.4900 -0.1900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 2 0 2 3 2 0 2 17 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 13 2 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M CHG 2 1 1 18 -1 M END > (5824) ST020697 > (5824) C13H10N2O4 > (5824) 258.233489990234 > (5824) > (5824) 73 > (5824) H > (5824) 9 > (5824) MyriaScreenII > (5824) http://myriascreen.com/ > (5824) [N+](c1c(C(Oc2cnc(cc2)C)=O)cccc1)([O-])=O > (5824) 6-methyl-3-pyridyl 2-nitrobenzoate > (5824) 6 > (5824) 4 > (5824) 3 > (5824) -3.95059823989868 > (5824) 2.92065525054932 > (5824) 4 > (5824) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 1.7400 2.0100 0.0000 C 0 0 0 0 0 0 1.7400 0.9900 0.0000 C 0 0 0 0 0 0 2.6000 0.5100 0.0000 C 0 0 0 0 0 0 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 1.7400 -0.9900 0.0000 C 0 0 0 0 0 0 1.7400 -2.0100 0.0000 C 0 0 0 0 0 0 2.6000 -2.4800 0.0000 C 0 0 0 0 0 0 3.4800 -2.0100 0.0000 C 0 0 0 0 0 0 3.4800 -0.9900 0.0000 C 0 0 0 0 0 0 0.8700 2.4800 0.0000 O 0 0 0 0 0 0 -0.0100 1.9700 0.0000 C 0 0 0 0 0 0 -0.0100 0.9900 0.0000 C 0 0 0 0 0 0 -0.8700 0.4800 0.0000 N 0 0 0 0 0 0 -1.7400 0.9900 0.0000 C 0 0 0 0 0 0 -1.7400 1.9700 0.0000 C 0 0 0 0 0 0 -0.8700 2.4800 0.0000 C 0 0 0 0 0 0 -2.6000 0.5100 0.0000 C 0 0 0 0 0 0 2.6000 2.4800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 18 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 M END > (5825) ST020700 > (5825) C15H13NO2 > (5825) 239.27375793457 > (5825) > (5825) 73 > (5825) A > (5825) 10 > (5825) MyriaScreenII > (5825) http://myriascreen.com/ > (5825) C(/C=C\c1ccccc1)(Oc1cnc(cc1)C)=O > (5825) 6-methyl-3-pyridyl (2E)-3-phenylprop-2-enoate > (5825) 3 > (5825) 4 > (5825) 3 > (5825) -4.1950511932373 > (5825) 3.53615498542786 > (5825) 2 > (5825) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 15 0 0 0 0 0 0 0 0999 V2000 0.8600 0.0000 0.0000 C 0 0 0 0 0 0 -0.0100 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8600 0.0000 0.0000 C 0 0 0 0 0 0 -1.7200 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.4900 0.0000 Cl 0 0 0 0 0 0 -2.6000 -0.0100 0.0000 C 0 0 0 0 0 0 -2.5900 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.0100 -1.5100 0.0000 N 0 0 0 0 0 0 0.9000 1.0000 0.0000 C 0 0 0 0 0 0 0.0300 1.5300 0.0000 O 0 0 0 0 0 0 1.7600 1.4800 0.0000 O 0 0 0 0 0 0 2.6200 0.9600 0.0000 C 0 0 0 0 0 0 2.6000 -0.0400 0.0000 C 0 0 0 0 0 0 -0.9700 -1.1700 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 M END > (5826) ST020708 > (5826) C11H15Cl2NO2 > (5826) 264.151031494141 > (5826) > (5826) 73 > (5826) B > (5826) 10 > (5826) MyriaScreenII > (5826) http://myriascreen.com/ > (5826) C(C(c1c(Cl)cccc1)N)C(=O)OCC.Cl > (5826) ethyl 3-amino-3-(2-chlorophenyl)propanoate, chloride > (5826) 3 > (5826) 4 > (5826) 5 > (5826) -3.89639806747437 > (5826) 3.07183980941772 > (5826) 2 > (5826) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 1.3400 -1.6000 0.0000 C 0 0 0 0 0 0 1.3400 -2.6100 0.0000 C 0 0 0 0 0 0 0.4500 -3.0900 0.0000 O 0 0 0 0 0 0 -0.4000 -2.6100 0.0000 C 0 0 0 0 0 0 -0.4000 -1.6000 0.0000 C 0 0 0 0 0 0 0.4500 -1.1200 0.0000 C 0 0 0 0 0 0 0.4500 -0.1000 0.0000 C 0 0 0 0 0 0 -0.4000 0.4100 0.0000 C 0 0 0 0 0 0 -0.4000 1.4000 0.0000 C 0 0 0 0 0 0 0.4500 1.9000 0.0000 C 0 0 0 0 0 0 1.3400 1.4000 0.0000 C 0 0 0 0 0 0 1.3400 0.4100 0.0000 C 0 0 0 0 0 0 0.4500 2.8900 0.0000 O 0 0 0 0 0 0 -0.4000 3.3900 0.0000 C 0 0 0 0 0 0 -1.2600 2.9100 0.0000 C 0 0 0 0 0 0 -1.2600 -1.1200 0.0000 C 0 0 0 0 0 0 -2.1100 -1.6000 0.0000 C 0 0 0 0 0 0 -2.1100 -2.6100 0.0000 C 0 0 0 0 0 0 -1.2600 -3.0900 0.0000 C 0 0 0 0 0 0 -2.7500 -3.3900 0.0000 C 0 0 0 0 0 0 -3.1000 -2.5100 0.0000 C 0 0 0 0 0 0 -1.2600 -0.1000 0.0000 O 0 0 0 0 0 0 2.2200 -3.1200 0.0000 N 0 0 0 0 0 0 2.2200 -1.0900 0.0000 C 0 0 0 0 0 0 3.1000 -0.5500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 14 15 1 0 16 17 1 0 16 22 2 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 24 25 3 0 M END > (5827) ST020728 > (5827) C20H22N2O3 > (5827) 338.406372070313 > (5827) > (5827) 73 > (5827) C > (5827) 10 > (5827) MyriaScreenII > (5827) http://myriascreen.com/ > (5827) C1(=C(OC2=C(C1c1ccc(cc1)OCC)C(CC(C2)(C)C)=O)N)C#N > (5827) 2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-5-oxo-4H-6,7,8-trihydrochromene-3-carb onitrile > (5827) 5 > (5827) 4 > (5827) 1 > (5827) -4.5595703125 > (5827) 3.59887003898621 > (5827) 3 > (5827) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -1.3400 1.9700 0.0000 C 0 0 0 0 0 0 -0.5100 2.5000 0.0000 C 0 0 0 0 0 0 -0.5500 3.5000 0.0000 N 0 0 0 0 0 0 -1.4400 3.9600 0.0000 C 0 0 0 0 0 0 -2.3000 3.4200 0.0000 N 0 0 0 0 0 0 -2.2300 2.4300 0.0000 C 0 0 0 0 0 0 -3.0700 1.9000 0.0000 O 0 0 0 0 0 0 -1.5200 4.9600 0.0000 S 0 0 0 0 0 0 0.4000 2.0500 0.0000 O 0 0 0 0 0 0 -1.3000 0.9700 0.0000 C 0 0 0 0 0 0 -0.4400 0.4900 0.0000 C 0 0 0 0 0 0 0.4300 0.9700 0.0000 C 0 0 0 0 0 0 1.2900 0.4900 0.0000 C 0 0 0 0 0 0 1.3100 -0.4900 0.0000 C 0 0 0 0 0 0 2.2000 -0.9900 0.0000 O 0 0 0 0 0 0 3.0600 -0.4700 0.0000 C 0 0 0 0 0 0 3.9200 -0.9700 0.0000 C 0 0 0 0 0 0 4.7900 -0.4700 0.0000 O 0 0 0 0 0 0 3.9400 -1.9600 0.0000 N 0 0 0 0 0 0 0.4300 -0.9900 0.0000 C 0 0 0 0 0 0 -0.4400 -0.5200 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 O 0 0 0 0 0 0 3.0400 0.5200 0.0000 C 0 0 0 0 0 0 3.9000 1.0300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 2 0 2 3 1 0 2 9 2 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 2 0 10 11 1 0 11 12 2 0 11 21 1 0 12 13 1 0 13 14 2 0 13 22 1 0 14 15 1 0 14 20 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 20 21 2 0 22 23 1 0 23 24 1 0 M END > (5828) ST020961 > (5828) C15H15N3O5S > (5828) 349.367309570313 > (5828) > (5828) 73 > (5828) D > (5828) 10 > (5828) MyriaScreenII > (5828) http://myriascreen.com/ > (5828) C1(/C(NC(NC1=O)=S)=O)=C/c1cc(OCC)c(cc1)OCC(=O)N > (5828) 2-{4-[(4,6-dioxo-2-thioxo(1,3-dihydropyrimidin-5-ylidene))methyl]-2-ethoxyphen oxy}acetamide > (5828) 8 > (5828) 4 > (5828) 6 > (5828) -3.2349739074707 > (5828) 0.320143848657608 > (5828) 5 > (5828) 4 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.3400 0.5000 0.0000 C 0 0 0 0 0 0 0.5200 0.0000 0.0000 N 0 0 0 0 0 0 1.3900 0.5000 0.0000 C 0 0 0 0 0 0 2.2600 0.0000 0.0000 C 0 0 0 0 0 0 3.1200 0.5000 0.0000 C 0 0 0 0 0 0 3.9900 0.0000 0.0000 C 0 0 0 0 0 0 3.9800 -1.0000 0.0000 C 0 0 0 0 0 0 4.9500 -1.3200 0.0000 O 0 0 0 0 0 0 5.5300 -0.5100 0.0000 C 0 0 0 0 0 0 4.9500 0.3000 0.0000 O 0 0 0 0 0 0 3.1200 -1.5000 0.0000 C 0 0 0 0 0 0 2.2600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.2000 0.0000 0.0000 C 0 0 0 0 0 0 -2.0700 0.5000 0.0000 O 0 0 0 0 0 0 -2.9400 0.0000 0.0000 C 0 0 0 0 0 0 -3.8000 0.5000 0.0000 C 0 0 0 0 0 0 -4.6700 0.0000 0.0000 C 0 0 0 0 0 0 -4.6700 -1.0000 0.0000 C 0 0 0 0 0 0 -3.8100 -1.5000 0.0000 C 0 0 0 0 0 0 -2.9400 -1.0000 0.0000 C 0 0 0 0 0 0 -5.5300 -1.5000 0.0000 Cl 0 0 0 0 0 0 -3.8000 1.5000 0.0000 Cl 0 0 0 0 0 0 -1.2000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.3400 1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 24 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 12 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 11 12 2 0 13 14 1 0 13 23 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 16 22 1 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 M END > (5829) ST020965 > (5829) C17H15Cl2NO4 > (5829) 368.215850830078 > (5829) > (5829) 73 > (5829) E > (5829) 10 > (5829) MyriaScreenII > (5829) http://myriascreen.com/ > (5829) C(NCc1cc2OCOc2cc1)(C(Oc1c(cc(cc1)Cl)Cl)C)=O > (5829) N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)-2-(2,4-dichlorophenoxy)propanamide > (5829) 5 > (5829) 4 > (5829) 5 > (5829) -4.74178504943848 > (5829) 4.41953945159912 > (5829) 4 > (5829) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.7600 0.0000 C 0 0 0 0 0 0 0.4400 -1.2500 0.0000 N 0 0 0 0 0 0 0.4400 -2.2500 0.0000 O 0 0 0 0 0 0 1.3100 -0.7500 0.0000 O 0 0 0 0 0 0 -1.3000 -1.2600 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7600 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2600 0.0000 N 0 0 0 0 0 0 -3.8900 -0.7600 0.0000 O 0 0 0 0 0 0 -3.0300 -2.2600 0.0000 O 0 0 0 0 0 0 -2.1600 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 N 0 0 0 0 0 0 1.3000 0.2600 0.0000 C 0 0 0 0 0 0 2.1600 0.7600 0.0000 C 0 0 0 0 0 0 3.0300 0.2600 0.0000 C 0 0 0 0 0 0 3.8900 0.7600 0.0000 C 0 0 0 0 0 0 3.8900 1.7600 0.0000 C 0 0 0 0 0 0 3.0200 2.2600 0.0000 C 0 0 0 0 0 0 2.1600 1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 12 1 0 2 3 1 0 2 4 2 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 7 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M CHG 4 2 1 3 -1 7 1 8 -1 M END > (5830) ST021029 > (5830) C13H11N3O4 > (5830) 273.248168945313 > (5830) > (5830) 73 > (5830) F > (5830) 10 > (5830) MyriaScreenII > (5830) http://myriascreen.com/ > (5830) c1([N+]([O-])=O)cc([N+]([O-])=O)ccc1NCc1ccccc1 > (5830) (2,4-dinitrophenyl)benzylamine > (5830) 7 > (5830) 4 > (5830) 1 > (5830) -4.18535709381104 > (5830) 3.78208017349243 > (5830) 4 > (5830) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.0200 0.0000 C 0 0 0 0 0 0 0.0000 -0.5200 0.0000 N 0 0 0 0 0 0 0.0000 -1.5100 0.0000 O 0 0 0 0 0 0 0.8700 -0.0100 0.0000 O 0 0 0 0 0 0 -1.7300 -0.5200 0.0000 C 0 0 0 0 0 0 -2.6000 -0.0200 0.0000 C 0 0 0 0 0 0 -3.4700 -0.5200 0.0000 N 0 0 0 0 0 0 -4.3300 -0.0200 0.0000 O 0 0 0 0 0 0 -3.4700 -1.5200 0.0000 O 0 0 0 0 0 0 -2.6000 0.9900 0.0000 C 0 0 0 0 0 0 -1.7400 1.4800 0.0000 C 0 0 0 0 0 0 -0.8700 0.9900 0.0000 C 0 0 0 0 0 0 -0.0100 1.4900 0.0000 N 0 0 0 0 0 0 0.8600 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 1.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0100 0.0000 C 0 0 0 0 0 0 2.6000 0.0100 0.0000 C 0 0 0 0 0 0 3.4700 -0.4800 0.0000 C 0 0 0 0 0 0 4.3300 0.0300 0.0000 C 0 0 0 0 0 0 4.3200 1.0300 0.0000 C 0 0 0 0 0 0 3.4500 1.5200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 12 1 0 2 3 1 0 2 4 2 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 7 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M CHG 4 2 1 3 -1 7 1 8 -1 M END > (5831) ST021030 > (5831) C14H13N3O4 > (5831) 287.275054931641 > (5831) > (5831) 73 > (5831) G > (5831) 10 > (5831) MyriaScreenII > (5831) http://myriascreen.com/ > (5831) c1([N+]([O-])=O)cc([N+]([O-])=O)ccc1NCCc1ccccc1 > (5831) (2,4-dinitrophenyl)(2-phenylethyl)amine > (5831) 7 > (5831) 4 > (5831) 2 > (5831) -4.42736768722534 > (5831) 4.3157262802124 > (5831) 4 > (5831) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1600 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2400 0.0000 C 0 0 0 0 0 0 3.8900 0.2500 0.0000 C 0 0 0 0 0 0 3.8900 1.2600 0.0000 C 0 0 0 0 0 0 3.0300 1.7600 0.0000 C 0 0 0 0 0 0 2.1600 1.2600 0.0000 C 0 0 0 0 0 0 0.4200 1.2500 0.0000 S 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 -1.3000 0.2400 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2700 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2600 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7600 0.0000 C 0 0 0 0 0 0 -3.8900 -1.2600 0.0000 C 0 0 0 0 0 0 -3.8900 -0.2700 0.0000 C 0 0 0 0 0 0 -3.0300 0.2300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (5832) ST021077 > (5832) C15H16N2S > (5832) 256.371520996094 > (5832) > (5832) 73 > (5832) H > (5832) 10 > (5832) MyriaScreenII > (5832) http://myriascreen.com/ > (5832) C(Nc1c(C)cccc1)(=S)NCc1ccccc1 > (5832) [(2-methylphenyl)amino][benzylamino]methane-1-thione > (5832) 2 > (5832) 4 > (5832) 1 > (5832) -4.4216628074646 > (5832) 4.3934178352356 > (5832) 0 > (5832) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.0000 1.9900 0.0000 C 0 0 0 0 0 0 0.0000 0.9900 0.0000 N 0 0 0 0 0 0 0.8600 0.5000 0.0000 C 0 0 0 0 0 0 0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 1.7200 -0.9900 0.0000 C 0 0 0 0 0 0 2.5900 -0.5000 0.0000 C 0 0 0 0 0 0 2.5900 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0100 0.0000 C 0 0 0 0 0 0 3.4600 -0.9900 0.0000 O 0 0 0 0 0 0 3.4600 -1.9900 0.0000 C 0 0 0 0 0 0 2.5900 -2.4900 0.0000 C 0 0 0 0 0 0 -0.8800 2.4900 0.0000 N 0 0 0 0 0 0 -1.7400 1.9800 0.0000 C 0 0 0 0 0 0 -1.7400 0.9800 0.0000 C 0 0 0 0 0 0 -2.6000 0.4800 0.0000 C 0 0 0 0 0 0 -3.4600 0.9800 0.0000 C 0 0 0 0 0 0 -3.4600 1.9800 0.0000 C 0 0 0 0 0 0 -2.6000 2.4800 0.0000 C 0 0 0 0 0 0 0.8600 2.4900 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 19 2 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (5833) ST021081 > (5833) C15H16N2OS > (5833) 272.370910644531 > (5833) > (5833) 73 > (5833) A > (5833) 11 > (5833) MyriaScreenII > (5833) http://myriascreen.com/ > (5833) C(Nc1ccc(cc1)OCC)(Nc1ccccc1)=S > (5833) [(4-ethoxyphenyl)amino](phenylamino)methane-1-thione > (5833) 3 > (5833) 4 > (5833) 1 > (5833) -4.30430221557617 > (5833) 3.88079833984375 > (5833) 1 > (5833) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 2.5700 -0.1300 0.0000 C 0 0 0 0 0 0 3.4200 0.3800 0.0000 C 0 0 0 0 0 0 3.4200 1.3700 0.0000 C 0 0 0 0 0 0 4.2900 1.8700 0.0000 C 0 0 0 0 0 0 5.1400 1.3700 0.0000 C 0 0 0 0 0 0 5.1400 0.3800 0.0000 N 0 0 0 0 0 0 4.2900 -0.1300 0.0000 C 0 0 0 0 0 0 2.5700 -1.1400 0.0000 O 0 0 0 0 0 0 1.6900 0.3800 0.0000 N 0 0 0 0 0 0 0.8300 -0.1300 0.0000 N 0 0 0 0 0 0 -0.0200 0.3800 0.0000 C 0 0 0 0 0 0 -0.9100 -0.1600 0.0000 C 0 0 0 0 0 0 -1.7900 0.3000 0.0000 O 0 0 0 0 0 0 -2.6200 -0.2400 0.0000 C 0 0 0 0 0 0 -3.5100 0.2000 0.0000 C 0 0 0 0 0 0 -4.3700 -0.3300 0.0000 C 0 0 0 0 0 0 -4.3200 -1.3400 0.0000 C 0 0 0 0 0 0 -3.4200 -1.7900 0.0000 C 0 0 0 0 0 0 -2.5900 -1.2400 0.0000 C 0 0 0 0 0 0 -5.1400 -1.8700 0.0000 Cl 0 0 0 0 0 0 -0.0200 1.4000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 9 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 21 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (5834) ST021107 > (5834) C14H12ClN3O3 > (5834) 305.720397949219 > (5834) > (5834) 73 > (5834) B > (5834) 11 > (5834) MyriaScreenII > (5834) http://myriascreen.com/ > (5834) C(c1cnccc1)(NNC(=O)COc1ccc(cc1)Cl)=O > (5834) 2-(4-chlorophenoxy)-N-(3-pyridylcarbonylamino)acetamide > (5834) 6 > (5834) 4 > (5834) 4 > (5834) -3.25285935401917 > (5834) 0.553528726100922 > (5834) 3 > (5834) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -1.9500 0.0600 0.0000 C 0 0 0 0 0 0 -2.6700 -0.6500 0.0000 C 0 0 0 0 0 0 -3.5500 -0.1800 0.0000 C 0 0 0 0 0 0 -3.3800 0.8000 0.0000 C 0 0 0 0 0 0 -4.1400 1.4400 0.0000 C 0 0 0 0 0 0 -5.0800 1.0900 0.0000 C 0 0 0 0 0 0 -5.2500 0.1100 0.0000 C 0 0 0 0 0 0 -4.4900 -0.5300 0.0000 C 0 0 0 0 0 0 -2.4000 0.9400 0.0000 S 0 0 0 0 0 0 -2.5200 -1.6400 0.0000 C 0 0 0 0 0 0 -1.5900 -2.0200 0.0000 O 0 0 0 0 0 0 -0.8100 -1.3900 0.0000 C 0 0 0 0 0 0 0.1200 -1.7700 0.0000 C 0 0 0 0 0 0 -3.3100 -2.2600 0.0000 O 0 0 0 0 0 0 -0.9600 -0.0900 0.0000 N 0 0 0 0 0 0 -0.3400 0.7000 0.0000 C 0 0 0 0 0 0 -0.7000 1.6200 0.0000 S 0 0 0 0 0 0 0.6600 0.5500 0.0000 N 0 0 0 0 0 0 1.2800 1.3300 0.0000 C 0 0 0 0 0 0 2.2700 1.2000 0.0000 C 0 0 0 0 0 0 2.6500 0.2600 0.0000 C 0 0 0 0 0 0 3.6400 0.1200 0.0000 C 0 0 0 0 0 0 4.2500 0.9100 0.0000 C 0 0 0 0 0 0 3.8800 1.8300 0.0000 C 0 0 0 0 0 0 2.8900 1.9800 0.0000 C 0 0 0 0 0 0 5.2500 0.7800 0.0000 F 0 0 0 0 0 0 0.9100 2.2600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 9 1 0 1 15 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 19 27 2 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 M END > (5835) ST021117 > (5835) C19H19FN2O3S2 > (5835) 406.501953125 > (5835) > (5835) 73 > (5835) C > (5835) 11 > (5835) MyriaScreenII > (5835) http://myriascreen.com/ > (5835) c1(c(c2CCCCc2s1)C(=O)OCC)NC(NC(c1ccc(cc1)F)=O)=S > (5835) ethyl 2-({[(4-fluorophenyl)carbonylamino]thioxomethyl}amino)-4,5,6,7-tetrahydr obenzo[b]thiophene-3-carboxylate > (5835) 5 > (5835) 4 > (5835) 3 > (5835) -4.95147562026978 > (5835) 4.43175411224365 > (5835) 3 > (5835) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 29 0 0 0 0 0 0 0 0999 V2000 -1.1200 -0.1600 0.0000 C 0 0 0 0 0 0 -1.4300 0.7800 0.0000 C 0 0 0 0 0 0 -2.4100 0.7800 0.0000 C 0 0 0 0 0 0 -2.7200 -0.1800 0.0000 C 0 0 0 0 0 0 -3.6900 -0.4900 0.0000 C 0 0 0 0 0 0 -4.4200 0.2100 0.0000 O 0 0 0 0 0 0 -5.3800 -0.0500 0.0000 C 0 0 0 0 0 0 -5.6200 -1.0200 0.0000 C 0 0 0 0 0 0 -3.8800 -1.4700 0.0000 O 0 0 0 0 0 0 -1.9400 -0.7500 0.0000 S 0 0 0 0 0 0 -2.9700 1.6000 0.0000 C 0 0 0 0 0 0 -0.8600 1.5900 0.0000 C 0 0 0 0 0 0 0.1600 1.5000 0.0000 O 0 0 0 0 0 0 0.7500 2.2900 0.0000 C 0 0 0 0 0 0 1.7600 2.1700 0.0000 C 0 0 0 0 0 0 -1.2300 2.5000 0.0000 O 0 0 0 0 0 0 -0.1400 -0.4600 0.0000 N 0 0 0 0 0 0 0.0900 -1.4300 0.0000 C 0 0 0 0 0 0 1.0700 -1.6900 0.0000 C 0 0 0 0 0 0 1.7600 -1.0000 0.0000 O 0 0 0 0 0 0 2.7100 -1.2500 0.0000 C 0 0 0 0 0 0 3.4400 -0.5600 0.0000 C 0 0 0 0 0 0 4.4200 -0.8200 0.0000 C 0 0 0 0 0 0 4.6600 -1.8000 0.0000 C 0 0 0 0 0 0 5.6200 -2.0500 0.0000 C 0 0 0 0 0 0 3.9400 -2.5000 0.0000 C 0 0 0 0 0 0 2.9600 -2.2300 0.0000 C 0 0 0 0 0 0 -0.6400 -2.1100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 10 1 0 1 17 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 10 1 0 5 6 1 0 5 9 2 0 6 7 1 0 7 8 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 1 0 17 18 1 0 18 19 1 0 18 28 2 0 19 20 1 0 20 21 1 0 21 22 1 0 21 27 2 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 M END > (5836) ST021118 > (5836) C20H23NO6S > (5836) 405.471771240234 > (5836) > (5836) 73 > (5836) D > (5836) 11 > (5836) MyriaScreenII > (5836) http://myriascreen.com/ > (5836) c1(c(c(C)c(s1)C(=O)OCC)C(=O)OCC)NC(=O)COc1ccc(cc1)C > (5836) ethyl 5-(ethoxycarbonyl)-4-methyl-2-[2-(4-methylphenoxy)acetylamino]thiophene- 3-carboxylate > (5836) 7 > (5836) 4 > (5836) 8 > (5836) -5.02687931060791 > (5836) 4.36209869384766 > (5836) 6 > (5836) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 2.5200 1.7300 0.0000 C 0 0 0 0 0 0 3.0300 0.8800 0.0000 C 0 0 0 0 0 0 4.0300 0.9100 0.0000 C 0 0 0 0 0 0 4.5400 0.0500 0.0000 C 0 0 0 0 0 0 4.0700 -0.8300 0.0000 C 0 0 0 0 0 0 3.0700 -0.8500 0.0000 N 0 0 0 0 0 0 2.5500 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.6000 0.0000 O 0 0 0 0 0 0 1.5300 1.7300 0.0000 N 0 0 0 0 0 0 1.0200 0.8800 0.0000 N 0 0 0 0 0 0 0.0300 0.8800 0.0000 C 0 0 0 0 0 0 -0.4800 0.0100 0.0000 C 0 0 0 0 0 0 -1.4900 0.0100 0.0000 O 0 0 0 0 0 0 -2.0200 -0.8800 0.0000 C 0 0 0 0 0 0 -1.5200 -1.7300 0.0000 C 0 0 0 0 0 0 -2.0200 -2.6000 0.0000 C 0 0 0 0 0 0 -3.0200 -2.6000 0.0000 C 0 0 0 0 0 0 -3.5200 -1.7300 0.0000 C 0 0 0 0 0 0 -4.5300 -1.7300 0.0000 C 0 0 0 0 0 0 -3.0200 -0.8800 0.0000 C 0 0 0 0 0 0 -0.5100 -1.7300 0.0000 C 0 0 0 0 0 0 -0.0100 -0.8800 0.0000 C 0 0 0 0 0 0 -0.0100 -2.6000 0.0000 C 0 0 0 0 0 0 -0.4800 1.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 9 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 24 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 20 2 0 15 16 2 0 15 21 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 21 22 1 0 21 23 1 0 M END > (5837) ST022026 > (5837) C18H21N3O3 > (5837) 327.383148193359 > (5837) > (5837) 73 > (5837) E > (5837) 11 > (5837) MyriaScreenII > (5837) http://myriascreen.com/ > (5837) C(c1cnccc1)(NNC(=O)COc1c(ccc(c1)C)C(C)C)=O > (5837) 2-[5-methyl-2-(methylethyl)phenoxy]-N-(3-pyridylcarbonylamino)acetamide > (5837) 6 > (5837) 4 > (5837) 6 > (5837) -3.98962497711182 > (5837) 2.20408010482788 > (5837) 3 > (5837) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 5.0000 -0.0200 0.0000 C 0 0 0 0 0 0 5.0000 -1.0200 0.0000 O 0 0 0 0 0 0 4.1300 -1.5200 0.0000 C 0 0 0 0 0 0 3.2600 -1.0100 0.0000 C 0 0 0 0 0 0 2.4000 -1.5000 0.0000 C 0 0 0 0 0 0 1.5300 -1.0100 0.0000 C 0 0 0 0 0 0 1.5300 -0.0100 0.0000 C 0 0 0 0 0 0 2.4000 0.4900 0.0000 C 0 0 0 0 0 0 3.2600 -0.0100 0.0000 C 0 0 0 0 0 0 0.6600 0.5100 0.0000 O 0 0 0 0 0 0 -0.2200 0.0100 0.0000 C 0 0 0 0 0 0 -1.0800 0.5200 0.0000 C 0 0 0 0 0 0 -1.9400 0.0200 0.0000 C 0 0 0 0 0 0 -2.8000 0.5200 0.0000 N 0 0 0 0 0 0 -3.6700 0.0200 0.0000 C 0 0 0 0 0 0 -3.7700 -0.9800 0.0000 O 0 0 0 0 0 0 -4.4200 0.7000 0.0000 N 0 0 0 0 0 0 -4.0000 1.6000 0.0000 C 0 0 0 0 0 0 -3.0200 1.5000 0.0000 C 0 0 0 0 0 0 -2.3600 2.2400 0.0000 O 0 0 0 0 0 0 -4.4100 2.5200 0.0000 C 0 0 0 0 0 0 -5.0000 1.7200 0.0000 C 0 0 0 0 0 0 -1.0700 1.5200 0.0000 O 0 0 0 0 0 0 4.1300 -2.5200 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 24 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 23 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 18 21 1 0 18 22 1 0 19 20 2 0 M END > (5838) ST022571 > (5838) C16H20N2O6 > (5838) 336.344665527344 > (5838) > (5838) 73 > (5838) F > (5838) 11 > (5838) MyriaScreenII > (5838) http://myriascreen.com/ > (5838) COC(c1ccc(OCC(CN2C(NC(C2=O)(C)C)=O)O)cc1)=O > (5838) methyl 4-[3-(4,4-dimethyl-2,5-dioxo(1,3-diazolidinyl))-2-hydroxypropoxy]benzoa te > (5838) 8 > (5838) 4 > (5838) 6 > (5838) -3.93346858024597 > (5838) 2.05093812942505 > (5838) 6 > (5838) 2 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 -1.6100 -0.6200 0.0000 C 0 0 0 0 0 0 -0.6500 -0.9200 0.0000 S 0 0 0 0 0 0 -0.0700 -0.1000 0.0000 C 0 0 0 0 0 0 -0.6700 0.7000 0.0000 N 0 0 0 0 0 0 -1.6200 0.3800 0.0000 C 0 0 0 0 0 0 -2.4300 0.9500 0.0000 O 0 0 0 0 0 0 0.9300 -0.0900 0.0000 N 0 0 0 0 0 0 1.9300 -0.0900 0.0000 C 0 0 0 0 0 0 2.4300 -0.9500 0.0000 C 0 0 0 0 0 0 2.4200 0.7800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 10 2 0 M END > (5839) ST023261 > (5839) C5H6N2O2S > (5839) 158.180923461914 > (5839) > (5839) 73 > (5839) G > (5839) 11 > (5839) MyriaScreenII > (5839) http://myriascreen.com/ > (5839) C1C(=O)NC(=N/C(C)=O)/S1 > (5839) 2-(2-oxo-1-azapropylidene)-1,3-thiazolidin-4-one > (5839) 4 > (5839) 4 > (5839) 0 > (5839) -2.56329321861267 > (5839) 0.179606050252914 > (5839) 2 > (5839) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -2.1600 0.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0100 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5100 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0100 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 N 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 2.1600 0.5100 0.0000 C 0 0 0 0 0 0 3.0300 0.0100 0.0000 C 0 0 0 0 0 0 2.1600 1.5100 0.0000 C 0 0 0 0 0 0 1.3000 -0.9900 0.0000 O 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 9 11 1 0 M END > (5840) ST023324 > (5840) C12H17NO > (5840) 191.27311706543 > (5840) > (5840) 73 > (5840) H > (5840) 11 > (5840) MyriaScreenII > (5840) http://myriascreen.com/ > (5840) c1(C)c(C)ccc(c1)NC(C(C)C)=O > (5840) N-(3,4-dimethylphenyl)-2-methylpropanamide > (5840) 2 > (5840) 4 > (5840) 1 > (5840) -4.09179973602295 > (5840) 4.22683334350586 > (5840) 1 > (5840) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.2100 0.3700 0.0000 N 0 0 0 0 0 0 -2.2100 -0.5900 0.0000 C 0 0 0 0 0 0 -1.3800 -1.0700 0.0000 N 0 0 0 0 0 0 -0.5500 -0.5900 0.0000 C 0 0 0 0 0 0 -0.5500 0.3700 0.0000 C 0 0 0 0 0 0 -1.3800 0.8500 0.0000 C 0 0 0 0 0 0 -1.3800 1.8100 0.0000 O 0 0 0 0 0 0 1.1200 0.3700 0.0000 N 0 0 0 0 0 0 1.1200 -0.5900 0.0000 C 0 0 0 0 0 0 0.2900 -1.0700 0.0000 N 0 0 0 0 0 0 1.9600 -1.0700 0.0000 N 0 0 0 0 0 0 1.9600 -2.0400 0.0000 C 0 0 0 0 0 0 1.6000 1.2000 0.0000 C 0 0 0 0 0 0 2.5700 1.2000 0.0000 C 0 0 0 0 0 0 3.0500 2.0400 0.0000 C 0 0 0 0 0 0 3.0500 0.3700 0.0000 C 0 0 0 0 0 0 -1.3800 -2.0400 0.0000 C 0 0 0 0 0 0 -3.0500 -1.0700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 17 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 13 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 14 15 2 0 14 16 1 0 M END > (5841) L249181 > (5841) C11H15N5O2 > (5841) 249.272598266602 > (5841) > (5841) 74 > (5841) A > (5841) 2 > (5841) MyriaScreenII > (5841) http://myriascreen.com/ > (5841) [nH]1c(n(c2c(c1=O)n(c(n2)NC)CC(=C)C)C)=O > (5841) 3-methyl-8-(methylamino)-7-(2-methylprop-2-enyl)-1,3,7-trihydropurine-2,6-dion e > (5841) 7 > (5841) 4 > (5841) 2 > (5841) -3.03943657875061 > (5841) 0.152926385402679 > (5841) 2 > (5841) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.2200 0.6100 0.0000 N 0 0 0 0 0 0 -2.2200 -0.3500 0.0000 C 0 0 0 0 0 0 -1.3800 -0.8400 0.0000 N 0 0 0 0 0 0 -0.5500 -0.3500 0.0000 C 0 0 0 0 0 0 -0.5500 0.6100 0.0000 C 0 0 0 0 0 0 -1.3800 1.0900 0.0000 C 0 0 0 0 0 0 -1.3800 2.0600 0.0000 O 0 0 0 0 0 0 1.1200 0.6100 0.0000 N 0 0 0 0 0 0 1.1200 -0.3500 0.0000 C 0 0 0 0 0 0 0.2900 -0.8400 0.0000 N 0 0 0 0 0 0 1.9600 -0.8400 0.0000 N 0 0 0 0 0 0 1.9600 -1.8000 0.0000 C 0 0 0 0 0 0 2.7900 -2.2800 0.0000 C 0 0 0 0 0 0 1.6100 1.4500 0.0000 C 0 0 0 0 0 0 2.5700 1.4500 0.0000 C 0 0 0 0 0 0 3.0500 2.2800 0.0000 C 0 0 0 0 0 0 3.0500 0.6100 0.0000 C 0 0 0 0 0 0 -1.3800 -1.8000 0.0000 C 0 0 0 0 0 0 -3.0500 -0.8400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 19 2 0 3 4 1 0 3 18 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > (5842) L249211 > (5842) C12H17N5O2 > (5842) 263.299468994141 > (5842) > (5842) 74 > (5842) B > (5842) 2 > (5842) MyriaScreenII > (5842) http://myriascreen.com/ > (5842) [nH]1c(n(c2c(c1=O)n(c(n2)NCC)CC(=C)C)C)=O > (5842) 8-(ethylamino)-3-methyl-7-(2-methylprop-2-enyl)-1,3,7-trihydropurine-2,6-dione > (5842) 7 > (5842) 4 > (5842) 3 > (5842) -3.27019119262695 > (5842) 0.649756014347076 > (5842) 2 > (5842) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.4500 0.3700 0.0000 N 0 0 0 0 0 0 -3.4500 -0.6000 0.0000 C 0 0 0 0 0 0 -2.6100 -1.0900 0.0000 N 0 0 0 0 0 0 -1.7700 -0.6000 0.0000 C 0 0 0 0 0 0 -1.7700 0.3700 0.0000 C 0 0 0 0 0 0 -2.6100 0.8600 0.0000 C 0 0 0 0 0 0 -2.6100 1.8300 0.0000 O 0 0 0 0 0 0 -0.0800 0.3700 0.0000 N 0 0 0 0 0 0 -0.0800 -0.6000 0.0000 C 0 0 0 0 0 0 -0.9200 -1.0900 0.0000 N 0 0 0 0 0 0 0.7600 -1.0900 0.0000 N 0 0 0 0 0 0 0.7600 -2.0600 0.0000 C 0 0 0 0 0 0 1.6000 -0.6000 0.0000 C 0 0 0 0 0 0 0.4000 1.2200 0.0000 C 0 0 0 0 0 0 1.3800 1.2200 0.0000 C 0 0 0 0 0 0 1.8600 0.3700 0.0000 C 0 0 0 0 0 0 2.8400 0.3700 0.0000 C 0 0 0 0 0 0 3.3200 1.2200 0.0000 C 0 0 0 0 0 0 2.8400 2.0600 0.0000 C 0 0 0 0 0 0 1.8600 2.0600 0.0000 C 0 0 0 0 0 0 4.2900 1.2200 0.0000 C 0 0 0 0 0 0 -2.6100 -2.0600 0.0000 C 0 0 0 0 0 0 -4.2900 -1.0900 0.0000 O 0 0 0 0 0 0 -4.2900 0.8600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (5843) L249262 > (5843) C17H21N5O2 > (5843) 327.38623046875 > (5843) > (5843) 74 > (5843) C > (5843) 2 > (5843) MyriaScreenII > (5843) http://myriascreen.com/ > (5843) n1(c(n(c2c(c1=O)n(c(n2)N(C)C)Cc1ccc(cc1)C)C)=O)C > (5843) 8-(dimethylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-1,3,7-trihydropurine -2,6-dione > (5843) 7 > (5843) 4 > (5843) 1 > (5843) -4.42067241668701 > (5843) 2.7168927192688 > (5843) 2 > (5843) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -4.1100 0.7100 0.0000 N 0 0 0 0 0 0 -4.1100 -0.2400 0.0000 C 0 0 0 0 0 0 -3.2900 -0.7100 0.0000 N 0 0 0 0 0 0 -2.4600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.4600 0.7100 0.0000 C 0 0 0 0 0 0 -3.2900 1.1900 0.0000 C 0 0 0 0 0 0 -3.2900 2.1300 0.0000 O 0 0 0 0 0 0 -0.8200 0.7100 0.0000 N 0 0 0 0 0 0 -0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6400 -0.7100 0.0000 N 0 0 0 0 0 0 0.0000 -0.7100 0.0000 O 0 0 0 0 0 0 0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 0.8200 0.7100 0.0000 C 0 0 0 0 0 0 1.6400 -0.7100 0.0000 C 0 0 0 0 0 0 2.4600 -0.2400 0.0000 O 0 0 0 0 0 0 3.2900 -0.7100 0.0000 C 0 0 0 0 0 0 3.2900 -1.6600 0.0000 C 0 0 0 0 0 0 4.1100 -2.1300 0.0000 C 0 0 0 0 0 0 4.9300 -1.6600 0.0000 C 0 0 0 0 0 0 4.9300 -0.7100 0.0000 C 0 0 0 0 0 0 4.1100 -0.2400 0.0000 C 0 0 0 0 0 0 4.1100 0.7100 0.0000 C 0 0 0 0 0 0 -3.2900 -1.6600 0.0000 C 0 0 0 0 0 0 -4.9300 -0.7100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 23 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 13 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (5844) L249297 > (5844) C16H16N4O4 > (5844) 328.327606201172 > (5844) > (5844) 74 > (5844) D > (5844) 2 > (5844) MyriaScreenII > (5844) http://myriascreen.com/ > (5844) [nH]1c(n(c2c(c1=O)n1c(n2)OC(C1)COc1ccccc1C)C)=O > (5844) 1-methyl-7-[(2-methylphenoxy)methyl]-1,3,5-trihydro-6H,7H-1,3-oxazolidino[3,2- h]purine-2,4-dione > (5844) 8 > (5844) 4 > (5844) 3 > (5844) -3.82689547538757 > (5844) 1.43862009048462 > (5844) 4 > (5844) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 -2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -0.2400 0.0000 N 0 0 0 0 0 0 2.1100 0.2400 0.0000 C 0 0 0 0 0 0 2.9500 -0.2400 0.0000 C 0 0 0 0 0 0 3.7900 0.2400 0.0000 C 0 0 0 0 0 0 3.7900 1.2200 0.0000 C 0 0 0 0 0 0 2.9500 1.7000 0.0000 C 0 0 0 0 0 0 2.1100 1.2200 0.0000 C 0 0 0 0 0 0 5.4800 1.2200 0.0000 O 0 0 0 0 0 0 5.4800 0.2400 0.0000 C 0 0 0 0 0 0 4.6400 -0.2400 0.0000 O 0 0 0 0 0 0 -1.2600 1.2200 0.0000 O 0 0 0 0 0 0 -2.9500 0.2400 0.0000 C 0 0 0 0 0 0 -3.7900 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7900 -1.2200 0.0000 C 0 0 0 0 0 0 -2.9500 -1.7000 0.0000 C 0 0 0 0 0 0 -4.6400 -1.7000 0.0000 C 0 0 0 0 0 0 -5.4800 -1.2200 0.0000 C 0 0 0 0 0 0 -5.4800 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6400 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 16 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 14 15 1 0 17 18 2 0 18 19 1 0 18 24 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (5845) L250198 > (5845) C20H17NO3 > (5845) 319.359924316406 > (5845) > (5845) 74 > (5845) E > (5845) 2 > (5845) MyriaScreenII > (5845) http://myriascreen.com/ > (5845) c1c(C(CCNc2cc3c(cc2)OCO3)=O)cc2c(c1)cccc2 > (5845) 3-(2H-benzo[3,4-d]1,3-dioxolen-5-ylamino)-1-(2-naphthyl)propan-1-one > (5845) 4 > (5845) 4 > (5845) 4 > (5845) -4.6552267074585 > (5845) 3.89939284324646 > (5845) 3 > (5845) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 S 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 5.2000 1.7500 0.0000 F 0 0 0 0 0 0 1.7300 -1.2500 0.0000 O 0 0 0 0 0 0 1.7300 0.7500 0.0000 O 0 0 0 0 0 0 -0.8700 1.2500 0.0000 O 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.7500 0.0000 O 0 0 0 0 0 0 -5.2000 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 2 0 2 3 1 0 2 17 2 0 3 4 1 0 3 16 2 0 4 5 1 0 5 6 1 0 6 7 1 0 6 14 2 0 6 15 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 1 0 M END > (5846) L251046 > (5846) C16H15FO4S > (5846) 322.357116699219 > (5846) > (5846) 74 > (5846) F > (5846) 2 > (5846) MyriaScreenII > (5846) http://myriascreen.com/ > (5846) c1c(C(CCS(c2ccc(cc2)F)(=O)=O)=O)ccc(c1)OC > (5846) 3-[(4-fluorophenyl)sulfonyl]-1-(4-methoxyphenyl)propan-1-one > (5846) 4 > (5846) 4 > (5846) 3 > (5846) -4.2657322883606 > (5846) 2.92544364929199 > (5846) 4 > (5846) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 S 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 5.2000 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 O 0 0 0 0 0 0 1.7300 0.7500 0.0000 O 0 0 0 0 0 0 -0.8700 1.2500 0.0000 O 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.7500 0.0000 O 0 0 0 0 0 0 -5.2000 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 2 0 2 3 1 0 2 17 2 0 3 4 1 0 3 16 2 0 4 5 1 0 5 6 1 0 6 7 1 0 6 14 2 0 6 15 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 1 0 M END > (5847) L251054 > (5847) C17H18O4S > (5847) 318.393524169922 > (5847) > (5847) 74 > (5847) G > (5847) 2 > (5847) MyriaScreenII > (5847) http://myriascreen.com/ > (5847) c1c(C(CCS(c2ccc(cc2)C)(=O)=O)=O)ccc(c1)OC > (5847) 1-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonyl]propan-1-one > (5847) 4 > (5847) 4 > (5847) 3 > (5847) -4.51601219177246 > (5847) 3.53586626052856 > (5847) 4 > (5847) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.9600 0.3700 0.0000 N 0 0 0 0 0 0 -1.7900 0.8500 0.0000 N 0 0 0 0 0 0 -1.7900 1.8100 0.0000 C 0 0 0 0 0 0 -0.1300 1.8100 0.0000 C 0 0 0 0 0 0 -0.1300 0.8500 0.0000 C 0 0 0 0 0 0 0.7000 0.3700 0.0000 N 0 0 0 0 0 0 0.3500 2.6400 0.0000 C 0 0 0 0 0 0 1.3100 2.6400 0.0000 N 0 0 0 0 0 0 1.7900 3.4800 0.0000 N 0 0 0 0 0 0 -0.1300 3.4800 0.0000 O 0 0 0 0 0 0 -0.9600 -0.5900 0.0000 C 0 0 0 0 0 0 -1.7900 -1.0700 0.0000 C 0 0 0 0 0 0 -1.7900 -2.0300 0.0000 C 0 0 0 0 0 0 -0.9600 -2.5100 0.0000 C 0 0 0 0 0 0 -0.1300 -2.0300 0.0000 C 0 0 0 0 0 0 -0.1300 -1.0700 0.0000 C 0 0 0 0 0 0 -0.9600 -3.4800 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 10 2 0 8 9 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (5848) L251569 > (5848) C10H10BrN5O > (5848) 296.126495361328 > (5848) > (5848) 74 > (5848) H > (5848) 2 > (5848) MyriaScreenII > (5848) http://myriascreen.com/ > (5848) n1(ncc(c1N)C(NN)=O)c1ccc(cc1)Br > (5848) 4-???-1-(4-bromophenyl)pyrazole-5-ylamine > (5848) 6 > (5848) 4 > (5848) 1 > (5848) -3.07573938369751 > (5848) 1.15383219718933 > (5848) 1 > (5848) 5 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1900 0.6200 0.0000 N 0 0 0 0 0 0 -3.0300 1.1000 0.0000 N 0 0 0 0 0 0 -3.0300 2.0700 0.0000 C 0 0 0 0 0 0 -1.3400 2.0700 0.0000 C 0 0 0 0 0 0 -1.3500 1.1000 0.0000 C 0 0 0 0 0 0 -0.5100 0.6100 0.0000 N 0 0 0 0 0 0 -0.8600 2.9200 0.0000 C 0 0 0 0 0 0 -1.3400 3.7600 0.0000 O 0 0 0 0 0 0 0.1100 2.9200 0.0000 C 0 0 0 0 0 0 0.6000 2.0700 0.0000 C 0 0 0 0 0 0 1.5700 2.0700 0.0000 C 0 0 0 0 0 0 2.0600 2.9200 0.0000 C 0 0 0 0 0 0 1.5700 3.7600 0.0000 C 0 0 0 0 0 0 0.6000 3.7600 0.0000 C 0 0 0 0 0 0 3.0300 2.9200 0.0000 Cl 0 0 0 0 0 0 -2.1800 -0.3600 0.0000 C 0 0 0 0 0 0 -3.0300 -0.8400 0.0000 C 0 0 0 0 0 0 -3.0300 -1.8100 0.0000 C 0 0 0 0 0 0 -2.1800 -2.3000 0.0000 C 0 0 0 0 0 0 -1.3400 -1.8100 0.0000 C 0 0 0 0 0 0 -1.3400 -0.8400 0.0000 C 0 0 0 0 0 0 -2.1800 -3.2700 0.0000 O 0 0 0 0 0 0 -1.3400 -3.7600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 M END > (5849) L251747 > (5849) C17H14ClN3O2 > (5849) 327.769866943359 > (5849) > (5849) 74 > (5849) A > (5849) 3 > (5849) MyriaScreenII > (5849) http://myriascreen.com/ > (5849) n1(ncc(c1N)C(=O)c1ccc(cc1)Cl)c1ccc(cc1)OC > (5849) 5-amino-1-(4-methoxyphenyl)pyrazol-4-yl 4-chlorophenyl ketone > (5849) 5 > (5849) 4 > (5849) 1 > (5849) -4.46881771087646 > (5849) 3.71495652198792 > (5849) 2 > (5849) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.4300 0.3700 0.0000 N 0 0 0 0 0 0 -3.2700 0.8600 0.0000 N 0 0 0 0 0 0 -3.2700 1.8300 0.0000 C 0 0 0 0 0 0 -1.5900 1.8300 0.0000 C 0 0 0 0 0 0 -1.5900 0.8600 0.0000 C 0 0 0 0 0 0 -0.7500 0.3700 0.0000 N 0 0 0 0 0 0 -1.1000 2.6700 0.0000 C 0 0 0 0 0 0 -1.5900 3.5100 0.0000 O 0 0 0 0 0 0 -0.1300 2.6700 0.0000 C 0 0 0 0 0 0 0.3600 1.8300 0.0000 C 0 0 0 0 0 0 1.3300 1.8300 0.0000 C 0 0 0 0 0 0 1.8100 2.6700 0.0000 C 0 0 0 0 0 0 1.3300 3.5100 0.0000 C 0 0 0 0 0 0 0.3600 3.5100 0.0000 C 0 0 0 0 0 0 2.7900 2.6700 0.0000 O 0 0 0 0 0 0 3.2700 1.8300 0.0000 C 0 0 0 0 0 0 -2.4300 -0.6000 0.0000 C 0 0 0 0 0 0 -3.2700 -1.0800 0.0000 C 0 0 0 0 0 0 -3.2700 -2.0600 0.0000 C 0 0 0 0 0 0 -2.4300 -2.5400 0.0000 C 0 0 0 0 0 0 -1.5900 -2.0600 0.0000 C 0 0 0 0 0 0 -1.5900 -1.0800 0.0000 C 0 0 0 0 0 0 -2.4300 -3.5100 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (5850) L251798 > (5850) C17H14ClN3O2 > (5850) 327.769866943359 > (5850) > (5850) 74 > (5850) B > (5850) 3 > (5850) MyriaScreenII > (5850) http://myriascreen.com/ > (5850) n1(ncc(c1N)C(=O)c1ccc(cc1)OC)c1ccc(cc1)Cl > (5850) 5-amino-1-(4-chlorophenyl)pyrazol-4-yl 4-methoxyphenyl ketone > (5850) 5 > (5850) 4 > (5850) 1 > (5850) -4.53403282165527 > (5850) 3.93767285346985 > (5850) 2 > (5850) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.7000 -0.0500 0.0000 N 0 0 0 0 0 0 -2.5400 0.4400 0.0000 N 0 0 0 0 0 0 -2.5400 1.4100 0.0000 C 0 0 0 0 0 0 -0.8600 1.4100 0.0000 C 0 0 0 0 0 0 -0.8600 0.4400 0.0000 C 0 0 0 0 0 0 -0.0200 -0.0500 0.0000 N 0 0 0 0 0 0 -0.3700 2.2500 0.0000 C 0 0 0 0 0 0 -0.8600 3.0900 0.0000 O 0 0 0 0 0 0 0.6000 2.2500 0.0000 C 0 0 0 0 0 0 1.0800 1.4100 0.0000 C 0 0 0 0 0 0 2.0500 1.4100 0.0000 C 0 0 0 0 0 0 2.5400 2.2500 0.0000 C 0 0 0 0 0 0 2.0500 3.0900 0.0000 C 0 0 0 0 0 0 1.0800 3.0900 0.0000 C 0 0 0 0 0 0 0.6000 3.9300 0.0000 Cl 0 0 0 0 0 0 -1.7000 -1.0200 0.0000 C 0 0 0 0 0 0 -2.5400 -1.5000 0.0000 C 0 0 0 0 0 0 -2.5400 -2.4700 0.0000 C 0 0 0 0 0 0 -1.7000 -2.9600 0.0000 C 0 0 0 0 0 0 -0.8600 -2.4700 0.0000 C 0 0 0 0 0 0 -0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7000 -3.9300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (5851) L251887 > (5851) C16H11ClFN3O > (5851) 315.734069824219 > (5851) > (5851) 74 > (5851) C > (5851) 3 > (5851) MyriaScreenII > (5851) http://myriascreen.com/ > (5851) n1(ncc(c1N)C(=O)c1ccccc1Cl)c1ccc(cc1)F > (5851) 5-amino-1-(4-fluorophenyl)pyrazol-4-yl 2-chlorophenyl ketone > (5851) 4 > (5851) 4 > (5851) 2 > (5851) -4.40558099746704 > (5851) 3.84657001495361 > (5851) 1 > (5851) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.4800 0.0000 N 0 0 0 0 0 0 -1.6600 0.9600 0.0000 N 0 0 0 0 0 0 -1.6600 1.9200 0.0000 C 0 0 0 0 0 0 0.0000 1.9200 0.0000 C 0 0 0 0 0 0 -0.0100 0.9600 0.0000 C 0 0 0 0 0 0 0.8200 0.4800 0.0000 N 0 0 0 0 0 0 0.8300 2.4000 0.0000 C 0 0 0 0 0 0 1.6600 1.9200 0.0000 O 0 0 0 0 0 0 0.8300 3.3600 0.0000 O 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 -1.9200 0.0000 C 0 0 0 0 0 0 -0.8300 -2.4000 0.0000 C 0 0 0 0 0 0 0.0000 -1.9200 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 -3.3600 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (5852) L252034 > (5852) C10H8FN3O2 > (5852) 221.190948486328 > (5852) > (5852) 74 > (5852) D > (5852) 3 > (5852) MyriaScreenII > (5852) http://myriascreen.com/ > (5852) n1(ncc(c1N)C(O)=O)c1ccc(cc1)F > (5852) 5-amino-1-(4-fluorophenyl)pyrazole-4-carboxylic acid > (5852) 5 > (5852) 4 > (5852) 2 > (5852) -3.18922448158264 > (5852) 1.94772589206696 > (5852) 2 > (5852) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.4800 0.0000 N 0 0 0 0 0 0 -1.6600 0.9600 0.0000 N 0 0 0 0 0 0 -1.6600 1.9200 0.0000 C 0 0 0 0 0 0 0.0000 1.9200 0.0000 C 0 0 0 0 0 0 -0.0100 0.9600 0.0000 C 0 0 0 0 0 0 0.8200 0.4800 0.0000 N 0 0 0 0 0 0 0.8300 2.4000 0.0000 C 0 0 0 0 0 0 1.6600 1.9200 0.0000 O 0 0 0 0 0 0 0.8300 3.3600 0.0000 O 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 -1.9200 0.0000 C 0 0 0 0 0 0 -0.8300 -2.4000 0.0000 C 0 0 0 0 0 0 0.0000 -1.9200 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 -3.3600 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (5853) L252042 > (5853) C10H8BrN3O2 > (5853) 282.096527099609 > (5853) > (5853) 74 > (5853) E > (5853) 3 > (5853) MyriaScreenII > (5853) http://myriascreen.com/ > (5853) n1(ncc(c1N)C(O)=O)c1ccc(cc1)Br > (5853) 5-amino-1-(4-bromophenyl)pyrazole-4-carboxylic acid > (5853) 5 > (5853) 4 > (5853) 2 > (5853) -3.48128247261047 > (5853) 2.60019874572754 > (5853) 2 > (5853) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.6200 0.0000 0.0000 N 0 0 0 0 0 0 -2.4300 0.4700 0.0000 N 0 0 0 0 0 0 -2.4300 1.4000 0.0000 C 0 0 0 0 0 0 -0.8100 1.4000 0.0000 C 0 0 0 0 0 0 -0.8200 0.4700 0.0000 C 0 0 0 0 0 0 -0.0100 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 1.8700 0.0000 C 0 0 0 0 0 0 0.0000 2.8100 0.0000 O 0 0 0 0 0 0 0.8100 1.4000 0.0000 C 0 0 0 0 0 0 0.8100 0.4700 0.0000 C 0 0 0 0 0 0 2.4300 0.4700 0.0000 C 0 0 0 0 0 0 2.4300 1.4000 0.0000 C 0 0 0 0 0 0 1.6200 1.8700 0.0000 S 0 0 0 0 0 0 -1.6200 -0.9400 0.0000 C 0 0 0 0 0 0 -0.8100 -1.4000 0.0000 C 0 0 0 0 0 0 -0.8000 -2.3400 0.0000 C 0 0 0 0 0 0 -1.6100 -2.8000 0.0000 C 0 0 0 0 0 0 -2.4200 -2.3400 0.0000 C 0 0 0 0 0 0 -2.4300 -1.4000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (5854) L252093 > (5854) C14H11N3OS > (5854) 269.326965332031 > (5854) > (5854) 74 > (5854) F > (5854) 3 > (5854) MyriaScreenII > (5854) http://myriascreen.com/ > (5854) n1(ncc(c1N)C(=O)c1cccs1)c1ccccc1 > (5854) 5-amino-1-phenylpyrazol-4-yl 2-thienyl ketone > (5854) 4 > (5854) 4 > (5854) 2 > (5854) -4.03124713897705 > (5854) 3.03100275993347 > (5854) 1 > (5854) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.6200 0.0000 0.0000 N 0 0 0 0 0 0 -2.4300 0.4700 0.0000 N 0 0 0 0 0 0 -2.4300 1.4000 0.0000 C 0 0 0 0 0 0 -0.8100 1.4000 0.0000 C 0 0 0 0 0 0 -0.8200 0.4700 0.0000 C 0 0 0 0 0 0 -0.0100 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 1.8700 0.0000 C 0 0 0 0 0 0 0.0000 2.8100 0.0000 O 0 0 0 0 0 0 0.8100 1.4000 0.0000 C 0 0 0 0 0 0 0.8100 0.4700 0.0000 C 0 0 0 0 0 0 2.4300 0.4700 0.0000 C 0 0 0 0 0 0 2.4300 1.4000 0.0000 C 0 0 0 0 0 0 1.6200 1.8700 0.0000 O 0 0 0 0 0 0 -1.6200 -0.9400 0.0000 C 0 0 0 0 0 0 -0.8100 -1.4000 0.0000 C 0 0 0 0 0 0 -0.8000 -2.3400 0.0000 C 0 0 0 0 0 0 -1.6100 -2.8000 0.0000 C 0 0 0 0 0 0 -2.4200 -2.3400 0.0000 C 0 0 0 0 0 0 -2.4300 -1.4000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (5855) L252107 > (5855) C14H11N3O2 > (5855) 253.260360717773 > (5855) > (5855) 74 > (5855) G > (5855) 3 > (5855) MyriaScreenII > (5855) http://myriascreen.com/ > (5855) n1(ncc(c1N)C(=O)c1ccco1)c1ccccc1 > (5855) 5-amino-1-phenylpyrazol-4-yl 2-furyl ketone > (5855) 5 > (5855) 4 > (5855) 2 > (5855) -3.77130818367004 > (5855) 2.47609376907349 > (5855) 2 > (5855) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.6200 0.4700 0.0000 N 0 0 0 0 0 0 -2.4400 0.9400 0.0000 N 0 0 0 0 0 0 -2.4400 1.8800 0.0000 C 0 0 0 0 0 0 -0.8100 1.8800 0.0000 C 0 0 0 0 0 0 -0.8200 0.9400 0.0000 C 0 0 0 0 0 0 -0.0100 0.4700 0.0000 N 0 0 0 0 0 0 0.0000 2.3400 0.0000 C 0 0 0 0 0 0 0.0000 3.2800 0.0000 O 0 0 0 0 0 0 0.8100 1.8800 0.0000 C 0 0 0 0 0 0 0.8100 0.9400 0.0000 C 0 0 0 0 0 0 2.4400 0.9400 0.0000 C 0 0 0 0 0 0 2.4400 1.8800 0.0000 C 0 0 0 0 0 0 1.6200 2.3400 0.0000 S 0 0 0 0 0 0 -1.6200 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8100 -0.9400 0.0000 C 0 0 0 0 0 0 -0.8100 -1.8700 0.0000 C 0 0 0 0 0 0 -1.6200 -2.3400 0.0000 C 0 0 0 0 0 0 -2.4300 -1.8800 0.0000 C 0 0 0 0 0 0 -2.4300 -0.9400 0.0000 C 0 0 0 0 0 0 -1.6100 -3.2800 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (5856) L252263 > (5856) C14H10BrN3OS > (5856) 348.223022460938 > (5856) > (5856) 74 > (5856) H > (5856) 3 > (5856) MyriaScreenII > (5856) http://myriascreen.com/ > (5856) n1(ncc(c1N)C(=O)c1cccs1)c1ccc(cc1)Br > (5856) 5-amino-1-(4-bromophenyl)pyrazol-4-yl 2-thienyl ketone > (5856) 4 > (5856) 4 > (5856) 2 > (5856) -4.35745906829834 > (5856) 3.75939440727234 > (5856) 1 > (5856) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -4.3300 -0.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -2.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 O 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7500 0.0000 N 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.7500 0.0000 C 0 0 0 0 0 0 4.3300 1.2500 0.0000 S 0 0 0 0 0 0 5.2000 0.7500 0.0000 N 0 0 0 0 0 0 4.3300 2.2500 0.0000 O 0 0 0 0 0 0 4.3300 0.2500 0.0000 O 0 0 0 0 0 0 0.0000 0.7500 0.0000 O 0 0 0 0 0 0 -5.2000 -2.2500 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 21 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 17 19 2 0 17 20 2 0 M END > (5857) L252565 > (5857) C14H13FN2O4S > (5857) 324.332702636719 > (5857) > (5857) 74 > (5857) A > (5857) 4 > (5857) MyriaScreenII > (5857) http://myriascreen.com/ > (5857) c1c(ccc(c1)OCC(Nc1ccc(cc1)S(N)(=O)=O)=O)F > (5857) 2-(4-fluorophenoxy)-N-(4-sulfamoylphenyl)acetamide > (5857) 6 > (5857) 4 > (5857) 2 > (5857) -3.44121217727661 > (5857) 1.15263783931732 > (5857) 4 > (5857) 3 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -0.4100 -0.9400 0.0000 S 0 0 0 0 0 0 -1.2200 -0.4700 0.0000 C 0 0 0 0 0 0 -1.2200 0.4700 0.0000 C 0 0 0 0 0 0 0.4100 0.4700 0.0000 N 0 0 0 0 0 0 0.4000 -0.4700 0.0000 C 0 0 0 0 0 0 1.2200 -0.9400 0.0000 S 0 0 0 0 0 0 1.2200 0.9400 0.0000 C 0 0 0 0 0 0 2.0400 0.4700 0.0000 C 0 0 0 0 0 0 2.8500 0.9400 0.0000 N 0 0 0 0 0 0 2.8500 1.8800 0.0000 N 0 0 0 0 0 0 2.0400 2.3500 0.0000 C 0 0 0 0 0 0 2.0400 3.2900 0.0000 C 0 0 0 0 0 0 3.6700 2.3500 0.0000 C 0 0 0 0 0 0 3.6700 0.4700 0.0000 C 0 0 0 0 0 0 3.6700 -0.4700 0.0000 C 0 0 0 0 0 0 4.4800 -0.9400 0.0000 C 0 0 0 0 0 0 5.3000 -0.4700 0.0000 C 0 0 0 0 0 0 5.3000 0.4700 0.0000 C 0 0 0 0 0 0 4.4800 0.9400 0.0000 C 0 0 0 0 0 0 2.0400 -0.4700 0.0000 O 0 0 0 0 0 0 -2.0400 0.9400 0.0000 O 0 0 0 0 0 0 -2.0400 -0.9400 0.0000 C 0 0 0 0 0 0 -3.6700 -0.9400 0.0000 C 0 0 0 0 0 0 -3.6700 -1.8800 0.0000 C 0 0 0 0 0 0 -2.8500 -2.3500 0.0000 N 0 0 0 0 0 0 -2.0400 -1.8800 0.0000 C 0 0 0 0 0 0 -2.8500 -3.2900 0.0000 C 0 0 0 0 0 0 -4.4800 -2.3500 0.0000 C 0 0 0 0 0 0 -5.3000 -1.8800 0.0000 C 0 0 0 0 0 0 -5.3000 -0.9400 0.0000 C 0 0 0 0 0 0 -4.4800 -0.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 22 2 0 3 4 1 0 3 21 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 11 2 0 8 9 1 0 8 20 2 0 9 10 1 0 9 14 1 0 10 11 1 0 10 13 1 0 11 12 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 22 23 1 0 22 26 1 0 23 24 2 0 23 31 1 0 24 25 1 0 24 28 1 0 25 26 1 0 25 27 1 0 28 29 2 0 29 30 1 0 30 31 2 0 M END > (5858) L253081 > (5858) C23H20N4O2S2 > (5858) 448.569549560547 > (5858) > (5858) 74 > (5858) B > (5858) 4 > (5858) MyriaScreenII > (5858) http://myriascreen.com/ > (5858) S1\C(C(N(C1=S)c1c(n(n(c1C)C)c1ccccc1)=O)=O)=C1/CN(c2c1cccc2)C > (5858) 3-(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))-5-(1-methylindolin-3-ylidene )-2-thioxo-1,3-thiazolidin-4-one > (5858) 6 > (5858) 4 > (5858) 0 > (5858) -5.1942195892334 > (5858) 3.46555209159851 > (5858) 2 > (5858) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 1 0 0 0 0 0999 V2000 -2.9700 0.4900 0.0000 C 0 0 0 0 0 0 -2.9700 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1200 -0.9800 0.0000 C 0 0 0 0 0 0 -1.2700 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 0.4900 0.0000 C 0 0 0 0 0 0 -2.1200 0.9800 0.0000 C 0 0 0 0 0 0 -0.4200 0.9800 0.0000 C 0 0 2 0 0 0 -1.2700 1.4700 0.0000 H 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 2 0 0 0 1.2700 0.0000 0.0000 H 0 0 0 0 0 0 0.4200 -0.4900 0.0000 N 0 0 0 0 0 0 -0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 1.2700 -0.9800 0.0000 C 0 0 0 0 0 0 1.2700 0.9800 0.0000 C 0 0 0 0 0 0 1.2700 1.9600 0.0000 C 0 0 0 0 0 0 0.4200 2.4500 0.0000 C 0 0 0 0 0 0 -0.4200 1.9600 0.0000 C 0 0 0 0 0 0 -1.2700 2.4500 0.0000 O 0 0 0 0 0 0 2.1200 2.4500 0.0000 C 0 0 0 0 0 0 2.9700 1.9600 0.0000 C 0 0 0 0 0 0 2.9700 0.9800 0.0000 C 0 0 0 0 0 0 2.1200 0.4900 0.0000 C 0 0 0 0 0 0 4.6600 0.9800 0.0000 O 0 0 0 0 0 0 4.6600 1.9600 0.0000 C 0 0 0 0 0 0 3.8100 2.4500 0.0000 O 0 0 0 0 0 0 -2.1200 -1.9600 0.0000 O 0 0 0 0 0 0 -2.9700 -2.4500 0.0000 C 0 0 0 0 0 0 -3.8100 -0.9800 0.0000 O 0 0 0 0 0 0 -4.6600 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 28 1 0 3 4 1 0 3 26 1 0 4 5 2 0 4 12 1 0 5 6 1 0 7 5 1 0 7 8 1 6 7 9 1 0 7 17 1 0 9 10 1 6 9 11 1 0 9 14 1 0 11 12 1 0 11 13 1 0 14 15 1 0 14 22 2 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 26 27 1 0 28 29 1 0 M END > (5859) L253219 > (5859) C21H23NO5 > (5859) 369.417358398438 > (5859) > (5859) 74 > (5859) C > (5859) 4 > (5859) MyriaScreenII > (5859) http://myriascreen.com/ > (5859) c1c(c(c2c(c1)[C@@H]1([C@H](N(C2)C)(c2c(CC1O)cc1c(c2)OCO1)))OC)OC > (5859) (11bS,4bR)-1,2-dimethoxy-12-methyl-5,6,12,13,11b,4b-hexahydro-9H-phenanthridin o[4',3'-2,1]benzo[4,5-d]1,3-dioxolen-5-ol > (5859) 6 > (5859) 4 > (5859) 3 > (5859) -4.40706443786621 > (5859) 2.72100615501404 > (5859) 5 > (5859) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.5000 0.0000 N 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 3.0000 0.0000 O 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 N 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 1.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.0000 0.0000 N 0 0 0 0 0 0 4.3300 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 1.5000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -3.0000 0.0000 N 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 1.5000 0.0000 C 0 0 0 0 0 0 -3.4600 2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 28 1 0 2 3 2 0 2 25 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (5860) L254541 > (5860) C21H18N6O > (5860) 370.413757324219 > (5860) > (5860) 74 > (5860) D > (5860) 4 > (5860) MyriaScreenII > (5860) http://myriascreen.com/ > (5860) n12c(nc(c(c1=O)/C=N\Cc1cnccc1)NCc1cnccc1)cccc2 > (5860) 3-((1E)-3-(3-pyridyl)-2-azaprop-1-enyl)-2-[(3-pyridylmethyl)amino]-5-hydropyri dino[1,2-a]pyrimidin-4-one > (5860) 7 > (5860) 4 > (5860) 5 > (5860) -3.96523547172546 > (5860) 0.637350142002106 > (5860) 1 > (5860) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 22 0 0 0 0 0 0 0 0999 V2000 -1.7600 -2.1000 0.0000 S 0 0 0 0 0 0 -2.5700 -1.6300 0.0000 C 0 0 0 0 0 0 -2.5700 -0.6900 0.0000 C 0 0 0 0 0 0 -0.9400 -0.6900 0.0000 C 0 0 0 0 0 0 -0.9600 -1.6300 0.0000 C 0 0 0 0 0 0 -0.2300 -2.2300 0.0000 S 0 0 0 0 0 0 0.6900 -2.0300 0.0000 C 0 0 0 0 0 0 1.1000 -1.1900 0.0000 C 0 0 0 0 0 0 0.7100 -0.3400 0.0000 C 0 0 0 0 0 0 -0.2000 -0.1200 0.0000 C 0 0 0 0 0 0 -0.2000 0.8200 0.0000 N 0 0 0 0 0 0 -1.0200 1.2900 0.0000 C 0 0 0 0 0 0 -1.0200 2.2300 0.0000 C 0 0 0 0 0 0 0.6100 2.2300 0.0000 N 0 0 0 0 0 0 0.6100 1.2900 0.0000 C 0 0 0 0 0 0 1.2400 0.4300 0.0000 C 0 0 0 0 0 0 2.1800 0.3500 0.0000 C 0 0 0 0 0 0 2.5700 -0.5000 0.0000 C 0 0 0 0 0 0 2.0400 -1.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 19 1 0 9 10 1 0 9 16 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (5861) L254614 > (5861) C15H12N2S2 > (5861) 284.40576171875 > (5861) > (5861) 74 > (5861) E > (5861) 4 > (5861) MyriaScreenII > (5861) http://myriascreen.com/ > (5861) s1ccc2c1SCc1c(C2n2ccnc2)cccc1 > (5861) 4-imidazolyl-4H,9H-benzo[c]thiopheno[3,2-f]thiepin > (5861) 2 > (5861) 4 > (5861) 1 > (5861) -4.8298134803772 > (5861) 5.04331064224243 > (5861) 0 > (5861) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.3000 1.2500 0.0000 N 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 O 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 S 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 S 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 M END > (5862) L254622 > (5862) C9H13N3OS2 > (5862) 243.35383605957 > (5862) > (5862) 74 > (5862) F > (5862) 4 > (5862) MyriaScreenII > (5862) http://myriascreen.com/ > (5862) n1c(nc(c(c1)O)N1CCSCC1)SC > (5862) 2-methylthio-4-(1,4-thiazaperhydroin-4-yl)pyrimidin-5-ol > (5862) 4 > (5862) 4 > (5862) 2 > (5862) -3.34929466247559 > (5862) 1.45183491706848 > (5862) 1 > (5862) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.9000 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 O 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 O 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.7500 0.0000 Br 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 18 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 18 19 3 0 M END > (5863) L255130 > (5863) C15H10BrNO2 > (5863) 316.153930664063 > (5863) > (5863) 74 > (5863) G > (5863) 4 > (5863) MyriaScreenII > (5863) http://myriascreen.com/ > (5863) c1cc(c(cc1)OCC(=O)c1ccc(cc1)Br)C#N > (5863) 2-[2-(4-bromophenyl)-2-oxoethoxy]benzenecarbonitrile > (5863) 3 > (5863) 4 > (5863) 3 > (5863) -4.20455121994019 > (5863) 3.32918214797974 > (5863) 2 > (5863) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -2.8600 1.1800 0.0000 C 0 0 0 0 0 0 -2.8600 0.2400 0.0000 C 0 0 0 0 0 0 -2.0400 -0.2400 0.0000 N 0 0 0 0 0 0 -1.2200 0.2400 0.0000 C 0 0 0 0 0 0 -1.2200 1.1800 0.0000 N 0 0 0 0 0 0 -0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 0.4100 0.2400 0.0000 C 0 0 0 0 0 0 1.2200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2200 -1.1800 0.0000 N 0 0 0 0 0 0 2.8600 -1.1800 0.0000 C 0 0 0 0 0 0 2.8600 -0.2400 0.0000 C 0 0 0 0 0 0 2.0400 0.2400 0.0000 N 0 0 0 0 0 0 3.6700 0.2400 0.0000 C 0 0 0 0 0 0 4.4900 -0.2400 0.0000 C 0 0 0 0 0 0 4.4900 -1.1800 0.0000 C 0 0 0 0 0 0 3.6700 -1.6500 0.0000 C 0 0 0 0 0 0 -0.4100 -1.1800 0.0000 C 0 0 0 0 0 0 -3.6700 -0.2400 0.0000 C 0 0 0 0 0 0 -4.4900 0.2400 0.0000 C 0 0 0 0 0 0 -4.4900 1.1800 0.0000 C 0 0 0 0 0 0 -3.6700 1.6500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 17 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (5864) L255343 > (5864) C17H16N4 > (5864) 276.341003417969 > (5864) > (5864) 74 > (5864) H > (5864) 4 > (5864) MyriaScreenII > (5864) http://myriascreen.com/ > (5864) c12c([nH]c(n2)C(Cc2nc3c([nH]2)cccc3)C)cccc1 > (5864) 2-(2-benzimidazol-2-yl-isopropyl)benzimidazole > (5864) 4 > (5864) 4 > (5864) 1 > (5864) -4.87222385406494 > (5864) 5.37546586990356 > (5864) 0 > (5864) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -3.2200 1.2500 0.0000 C 0 0 0 0 0 0 -3.2200 0.2500 0.0000 C 0 0 0 0 0 0 -2.3500 -0.2500 0.0000 C 0 0 0 0 0 0 -1.4900 0.2500 0.0000 C 0 0 0 0 0 0 -1.4900 1.2500 0.0000 C 0 0 0 0 0 0 -2.3500 1.7500 0.0000 C 0 0 0 0 0 0 -0.6200 -0.2500 0.0000 S 0 0 0 0 0 0 0.2400 0.2500 0.0000 C 0 0 0 0 0 0 1.1100 -0.2500 0.0000 C 0 0 0 0 0 0 1.1100 -1.2500 0.0000 C 0 0 0 0 0 0 1.9800 -1.7500 0.0000 C 0 0 0 0 0 0 2.8400 -1.2500 0.0000 N 0 0 0 0 0 0 2.8400 -0.2500 0.0000 C 0 0 0 0 0 0 1.9800 0.2500 0.0000 C 0 0 0 0 0 0 -4.0900 -0.2500 0.0000 Cl 0 0 0 0 0 0 4.0900 -1.3000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (5865) L255459 > (5865) C12H17Cl2NS > (5865) 278.2451171875 > (5865) > (5865) 74 > (5865) A > (5865) 5 > (5865) MyriaScreenII > (5865) http://myriascreen.com/ > (5865) c1c(cc(cc1)SCC1CCNCC1)Cl.Cl > (5865) 3-chloro-1-(4-piperidylmethylthio)benzene, chloride > (5865) 1 > (5865) 4 > (5865) 3 > (5865) -4.64768218994141 > (5865) 5.03842544555664 > (5865) 0 > (5865) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 S 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 N 0 0 0 0 0 0 3.4600 0.0000 0.0000 O 0 0 0 0 0 0 2.6000 1.5000 0.0000 O 0 0 0 0 0 0 2.6000 -1.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 17 1 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 14 16 2 0 M CHG 2 14 1 15 -1 M END > (5866) L255602 > (5866) C12H10N2O2S > (5866) 246.289672851563 > (5866) > (5866) 74 > (5866) B > (5866) 5 > (5866) MyriaScreenII > (5866) http://myriascreen.com/ > (5866) c1ccc(cc1)Sc1cc(c(cc1)[N+]([O-])=O)N > (5866) 2-nitro-5-phenylthiophenylamine > (5866) 4 > (5866) 4 > (5866) 1 > (5866) -4.10268831253052 > (5866) 3.99462103843689 > (5866) 2 > (5866) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.7500 0.0000 N 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 N 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 N 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.2500 0.0000 N 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -2.2500 0.0000 C 0 0 0 0 0 0 3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 N 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 M END > (5867) L255890 > (5867) C12H13N5 > (5867) 227.268920898438 > (5867) > (5867) 74 > (5867) C > (5867) 5 > (5867) MyriaScreenII > (5867) http://myriascreen.com/ > (5867) n1c(nc(nc1N)/C=C\c1ccccc1)NC > (5867) [6-((1E)-2-phenylvinyl)-4-amino(1,3,5-triazin-2-yl)]methylamine > (5867) 5 > (5867) 4 > (5867) 1 > (5867) -3.72381353378296 > (5867) 2.67033529281616 > (5867) 0 > (5867) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.7000 0.0000 N 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 N 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -1.2100 0.0000 C 0 0 0 0 0 0 1.6700 -1.7000 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 3.3600 0.2400 0.0000 C 0 0 0 0 0 0 3.3600 1.2100 0.0000 C 0 0 0 0 0 0 2.5200 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 4.2000 1.7000 0.0000 F 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3600 0.2400 0.0000 C 0 0 0 0 0 0 -3.3600 1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 1.7000 0.0000 O 0 0 0 0 0 0 -4.2000 1.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 14 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 21 1 0 18 19 2 0 19 20 1 0 M END > (5868) L256684 > (5868) C16H13FN2O2 > (5868) 284.289916992188 > (5868) > (5868) 74 > (5868) D > (5868) 5 > (5868) MyriaScreenII > (5868) http://myriascreen.com/ > (5868) [nH]1nc(c(c1C)c1ccc(cc1)F)c1ccc(cc1O)O > (5868) 4-[4-(4-fluorophenyl)-5-methylpyrazol-3-yl]benzene-1,3-diol > (5868) 4 > (5868) 4 > (5868) 3 > (5868) -4.16033172607422 > (5868) 4.33989000320435 > (5868) 2 > (5868) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 N 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 O 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (5869) L258849 > (5869) C19H14N2O > (5869) 286.333038330078 > (5869) > (5869) 74 > (5869) E > (5869) 5 > (5869) MyriaScreenII > (5869) http://myriascreen.com/ > (5869) c12c(ncn(c1=O)Cc1cccc3c1cccc3)cccc2 > (5869) 3-(naphthylmethyl)-3-hydroquinazolin-4-one > (5869) 3 > (5869) 4 > (5869) 2 > (5869) -4.70129203796387 > (5869) 4.07824182510376 > (5869) 1 > (5869) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 N 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 O 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 4.3300 1.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 M END > (5870) L258857 > (5870) C19H13ClN2O > (5870) 320.777801513672 > (5870) > (5870) 74 > (5870) F > (5870) 5 > (5870) MyriaScreenII > (5870) http://myriascreen.com/ > (5870) c12c(ncn(c1=O)Cc1cccc3c1cccc3)ccc(c2)Cl > (5870) 6-chloro-3-(naphthylmethyl)-3-hydroquinazolin-4-one > (5870) 3 > (5870) 4 > (5870) 2 > (5870) -4.90921497344971 > (5870) 4.49151802062988 > (5870) 1 > (5870) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.9600 0.0000 N 0 0 0 0 0 0 -0.8300 1.4300 0.0000 N 0 0 0 0 0 0 -0.8300 2.3900 0.0000 O 0 0 0 0 0 0 0.8300 2.3900 0.0000 C 0 0 0 0 0 0 0.8200 1.4300 0.0000 C 0 0 0 0 0 0 1.6600 2.8700 0.0000 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -1.4300 0.0000 C 0 0 0 0 0 0 0.0000 -1.9100 0.0000 C 0 0 0 0 0 0 0.8300 -1.4300 0.0000 C 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 1.6600 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.8700 0.0000 C 0 0 0 0 0 0 -1.6600 0.0000 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 7 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 8 15 1 0 9 10 2 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 M CHG 2 1 1 2 -1 M END > (5871) L259411 > (5871) C10H9BrN2O2 > (5871) 269.097747802734 > (5871) > (5871) 74 > (5871) G > (5871) 5 > (5871) MyriaScreenII > (5871) http://myriascreen.com/ > (5871) [n+]1([n-]oc(c1)=O)c1c(cc(cc1C)C)Br > (5871) 3-(2-bromo-4,6-dimethylphenyl)-1,2,3-oxadiazolin-5-one > (5871) 4 > (5871) 4 > (5871) 0 > (5871) -4.17130136489868 > (5871) 4.18119287490845 > (5871) 2 > (5871) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -2.5200 0.7900 0.0000 N 0 0 0 0 0 0 -2.5200 -0.1800 0.0000 C 0 0 0 0 0 0 -1.6800 -0.6700 0.0000 S 0 0 0 0 0 0 -0.8400 -0.1800 0.0000 C 0 0 0 0 0 0 -0.8400 0.7900 0.0000 C 0 0 0 0 0 0 0.0000 1.2800 0.0000 C 0 0 0 0 0 0 0.0000 2.2500 0.0000 O 0 0 0 0 0 0 0.8400 0.7900 0.0000 C 0 0 0 0 0 0 1.6800 1.2800 0.0000 C 0 0 0 0 0 0 2.5200 0.7900 0.0000 C 0 0 0 0 0 0 2.5200 -0.1800 0.0000 C 0 0 0 0 0 0 1.6800 -0.6700 0.0000 C 0 0 0 0 0 0 0.8400 -0.1800 0.0000 C 0 0 0 0 0 0 3.3700 -0.6700 0.0000 N 0 0 0 0 0 0 4.2100 -0.1800 0.0000 O 0 0 0 0 0 0 3.3700 -1.6400 0.0000 O 0 0 0 0 0 0 0.0000 -0.6700 0.0000 N 0 0 0 0 0 0 -3.3700 -0.6700 0.0000 C 0 0 0 0 0 0 -4.2100 -0.1800 0.0000 C 0 0 0 0 0 0 -4.2100 0.7900 0.0000 C 0 0 0 0 0 0 -3.3700 1.2800 0.0000 C 0 0 0 0 0 0 -3.3000 -2.2500 0.0000 N 0 0 0 0 0 0 -2.4500 -1.7600 0.0000 C 0 0 0 0 0 0 -1.6100 -2.2500 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 14 16 2 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 3 0 23 24 1 0 M CHG 4 3 1 14 1 15 -1 24 -1 M END > (5872) L260533 > (5872) C15H10N4O3S2 > (5872) 358.401550292969 > (5872) > (5872) 74 > (5872) H > (5872) 5 > (5872) MyriaScreenII > (5872) http://myriascreen.com/ > (5872) n12c([s+]c(c2C(=O)c2ccc(cc2)[N+]([O-])=O)N)cccc1.N#C[S-] > (5872) 2-amino(4-hydro-1,3-thiazolo[3,2-a]pyridin-3-yl) 4-nitrophenyl ketone, sulfany lmethanenitrile > (5872) 7 > (5872) 4 > (5872) 1 > (5872) -3.51992750167847 > (5872) 2.08999633789063 > (5872) 3 > (5872) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 21 0 0 0 0 0 0 0 0999 V2000 -3.1100 0.5000 0.0000 C 0 0 0 0 0 0 -3.1100 -0.5000 0.0000 C 0 0 0 0 0 0 -2.2500 -0.9900 0.0000 C 0 0 0 0 0 0 -1.3900 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3900 0.5000 0.0000 C 0 0 0 0 0 0 -2.2500 0.9900 0.0000 C 0 0 0 0 0 0 -1.8100 0.0300 0.0000 C 0 0 0 0 0 0 -0.4500 0.8000 0.0000 C 0 0 0 0 0 0 0.1300 0.0000 0.0000 N 0 0 0 0 0 0 -0.4500 -0.8000 0.0000 C 0 0 0 0 0 0 -0.1400 -1.7400 0.0000 O 0 0 0 0 0 0 1.1300 0.0000 0.0000 C 0 0 0 0 0 0 1.6200 0.8600 0.0000 C 0 0 0 0 0 0 2.6100 0.8600 0.0000 N 0 0 0 0 0 0 3.1100 0.0000 0.0000 C 0 0 0 0 0 0 2.6100 -0.8600 0.0000 C 0 0 0 0 0 0 1.6200 -0.8600 0.0000 C 0 0 0 0 0 0 -0.1400 1.7400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (5873) L261807 > (5873) C14H12N2O2 > (5873) 240.261566162109 > (5873) > (5873) 74 > (5873) A > (5873) 6 > (5873) MyriaScreenII > (5873) http://myriascreen.com/ > (5873) C1=CC2C3C(C1C2)C(N(C3=O)c1cnccc1)=O > (5873) 4-(3-pyridyl)-4-azatricyclo[5.2.1.0<2,6>]dec-8-ene-3,5-dione > (5873) 4 > (5873) 4 > (5873) 0 > (5873) -3.70290970802307 > (5873) 2.02451014518738 > (5873) 2 > (5873) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.1000 -0.9700 0.0000 N 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 C 0 0 0 0 0 0 -1.2600 -2.4200 0.0000 N 0 0 0 0 0 0 -0.4200 -1.9400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 0.9700 0.0000 S 0 0 0 0 0 0 -2.1000 1.9400 0.0000 C 0 0 0 0 0 0 -1.2600 2.4200 0.0000 C 0 0 0 0 0 0 -0.4200 0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 O 0 0 0 0 0 0 1.2600 -0.9700 0.0000 N 0 0 0 0 0 0 1.2600 -1.9400 0.0000 C 0 0 0 0 0 0 2.1000 -2.4200 0.0000 C 0 0 0 0 0 0 2.9400 -1.9400 0.0000 O 0 0 0 0 0 0 2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 2.1000 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 -2.4200 0.0000 C 0 0 0 0 0 0 -2.9400 -2.4200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 21 2 0 3 4 1 0 4 5 2 0 4 20 1 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (5874) L262048 > (5874) C14H17N3O3S > (5874) 307.373413085938 > (5874) > (5874) 74 > (5874) B > (5874) 6 > (5874) MyriaScreenII > (5874) http://myriascreen.com/ > (5874) N1C(NC(=C(C1c1sccc1)C(=O)N1CCOCC1)C)=O > (5874) 4-methyl-5-(morpholin-4-ylcarbonyl)-6-(2-thienyl)-1,3,6-trihydropyrimidin-2-on e > (5874) 6 > (5874) 4 > (5874) 2 > (5874) -3.9426441192627 > (5874) 2.46866798400879 > (5874) 3 > (5874) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.0400 -0.9700 0.0000 N 0 0 0 0 0 0 -2.0400 -1.9400 0.0000 C 0 0 0 0 0 0 -1.2000 -2.4300 0.0000 N 0 0 0 0 0 0 -0.3600 -1.9400 0.0000 C 0 0 0 0 0 0 -0.3600 -0.9700 0.0000 C 0 0 0 0 0 0 -1.2000 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2000 0.4900 0.0000 C 0 0 0 0 0 0 -2.0400 0.9700 0.0000 S 0 0 0 0 0 0 -2.0400 1.9400 0.0000 C 0 0 0 0 0 0 -1.2000 2.4300 0.0000 C 0 0 0 0 0 0 -0.3600 0.9700 0.0000 C 0 0 0 0 0 0 0.6200 0.9700 0.0000 C 0 0 0 0 0 0 0.4900 -0.4900 0.0000 C 0 0 0 0 0 0 0.4900 0.4900 0.0000 O 0 0 0 0 0 0 1.3300 -0.9700 0.0000 N 0 0 0 0 0 0 1.3300 -1.9400 0.0000 C 0 0 0 0 0 0 2.1700 -2.4300 0.0000 C 0 0 0 0 0 0 3.0100 -1.9400 0.0000 O 0 0 0 0 0 0 3.0100 -0.9700 0.0000 C 0 0 0 0 0 0 2.1700 -0.4900 0.0000 C 0 0 0 0 0 0 0.4900 -2.4300 0.0000 C 0 0 0 0 0 0 -2.8800 -2.4300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 22 2 0 3 4 1 0 4 5 2 0 4 21 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (5875) L262056 > (5875) C15H19N3O3S > (5875) 321.400268554688 > (5875) > (5875) 74 > (5875) C > (5875) 6 > (5875) MyriaScreenII > (5875) http://myriascreen.com/ > (5875) N1C(NC(=C(C1c1sccc1C)C(=O)N1CCOCC1)C)=O > (5875) 4-methyl-6-(3-methyl(2-thienyl))-5-(morpholin-4-ylcarbonyl)-1,3,6-trihydropyri midin-2-one > (5875) 6 > (5875) 4 > (5875) 2 > (5875) -4.17257833480835 > (5875) 2.96467804908752 > (5875) 3 > (5875) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.4000 -0.9200 0.0000 N 0 0 0 0 0 0 -0.3900 -0.4600 0.0000 N 0 0 0 0 0 0 -0.3900 0.4600 0.0000 C 0 0 0 0 0 0 1.1900 0.4600 0.0000 C 0 0 0 0 0 0 1.1900 -0.4600 0.0000 C 0 0 0 0 0 0 1.9800 -0.9200 0.0000 C 0 0 0 0 0 0 2.7800 -0.4600 0.0000 N 0 0 0 0 0 0 3.5700 -0.9200 0.0000 N 0 0 0 0 0 0 1.9800 -1.8300 0.0000 O 0 0 0 0 0 0 -1.1900 0.9200 0.0000 C 0 0 0 0 0 0 -1.9800 0.4600 0.0000 S 0 0 0 0 0 0 -2.7700 0.9200 0.0000 C 0 0 0 0 0 0 -2.7700 1.8300 0.0000 C 0 0 0 0 0 0 -1.1900 1.8300 0.0000 C 0 0 0 0 0 0 -3.5700 0.4600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 9 2 0 7 8 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 M END > (5876) L262153 > (5876) C8H7ClN4OS > (5876) 242.68864440918 > (5876) > (5876) 74 > (5876) D > (5876) 6 > (5876) MyriaScreenII > (5876) http://myriascreen.com/ > (5876) [nH]1nc(cc1C(NN)=O)c1sc(cc1)Cl > (5876) 3-(5-chloro-2-thienyl)pyrazole-5-carbohydrazide > (5876) 5 > (5876) 4 > (5876) 2 > (5876) -2.79635190963745 > (5876) 0.79437929391861 > (5876) 1 > (5876) 4 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.4000 -0.9200 0.0000 N 0 0 0 0 0 0 -0.3900 -0.4600 0.0000 N 0 0 0 0 0 0 -0.3900 0.4600 0.0000 C 0 0 0 0 0 0 1.1900 0.4600 0.0000 C 0 0 0 0 0 0 1.1900 -0.4600 0.0000 C 0 0 0 0 0 0 1.9800 -0.9200 0.0000 C 0 0 0 0 0 0 2.7800 -0.4600 0.0000 N 0 0 0 0 0 0 3.5700 -0.9200 0.0000 N 0 0 0 0 0 0 1.9800 -1.8300 0.0000 O 0 0 0 0 0 0 -1.1900 0.9200 0.0000 C 0 0 0 0 0 0 -1.9800 0.4600 0.0000 S 0 0 0 0 0 0 -2.7700 0.9200 0.0000 C 0 0 0 0 0 0 -2.7700 1.8300 0.0000 C 0 0 0 0 0 0 -1.1900 1.8300 0.0000 C 0 0 0 0 0 0 -3.5700 0.4600 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 9 2 0 7 8 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 M END > (5877) L262390 > (5877) C8H7BrN4OS > (5877) 287.139953613281 > (5877) > (5877) 74 > (5877) E > (5877) 6 > (5877) MyriaScreenII > (5877) http://myriascreen.com/ > (5877) [nH]1nc(cc1C(NN)=O)c1sc(cc1)Br > (5877) 3-(5-bromo-2-thienyl)pyrazole-5-carbohydrazide > (5877) 5 > (5877) 4 > (5877) 2 > (5877) -2.86003065109253 > (5877) 0.916668176651001 > (5877) 1 > (5877) 4 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 1.4500 0.0000 N 0 0 0 0 0 0 2.0900 1.4500 0.0000 N 0 0 0 0 0 0 2.0900 0.4800 0.0000 C 0 0 0 0 0 0 1.2600 0.0000 0.0000 S 0 0 0 0 0 0 2.9300 0.0000 0.0000 S 0 0 0 0 0 0 3.7700 0.4800 0.0000 C 0 0 0 0 0 0 4.6000 0.0000 0.0000 C 0 0 0 0 0 0 4.6000 -0.9700 0.0000 O 0 0 0 0 0 0 5.4400 0.4800 0.0000 N 0 0 0 0 0 0 -0.4200 0.0000 0.0000 S 0 0 0 0 0 0 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 0.0000 0.0000 C 0 0 0 0 0 0 -2.9300 0.4800 0.0000 C 0 0 0 0 0 0 -3.7700 0.0000 0.0000 C 0 0 0 0 0 0 -3.7700 -0.9700 0.0000 C 0 0 0 0 0 0 -2.9300 -1.4500 0.0000 C 0 0 0 0 0 0 -2.0900 -0.9700 0.0000 C 0 0 0 0 0 0 -4.6000 -1.4500 0.0000 O 0 0 0 0 0 0 -5.4400 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 M END > (5878) L290793 > (5878) C12H13N3O2S3 > (5878) 327.452239990234 > (5878) > (5878) 74 > (5878) F > (5878) 6 > (5878) MyriaScreenII > (5878) http://myriascreen.com/ > (5878) c1(nnc(s1)SCC(=O)N)SCc1ccc(cc1)OC > (5878) 2-{5-[(4-methoxyphenyl)methylthio]-1,3,4-thiadiazol-2-ylthio}acetamide > (5878) 5 > (5878) 4 > (5878) 5 > (5878) -3.76557016372681 > (5878) 1.90102827548981 > (5878) 2 > (5878) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.3400 0.0000 0.0000 N 0 0 0 0 0 0 -4.1800 0.4900 0.0000 N 0 0 0 0 0 0 -4.1800 1.4500 0.0000 N 0 0 0 0 0 0 -2.5000 1.4500 0.0000 N 0 0 0 0 0 0 -2.5100 0.4900 0.0000 C 0 0 0 0 0 0 -1.6700 0.0000 0.0000 S 0 0 0 0 0 0 -0.8400 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 O 0 0 0 0 0 0 0.8300 0.4800 0.0000 N 0 0 0 0 0 0 1.6700 0.0000 0.0000 C 0 0 0 0 0 0 1.6700 -0.9700 0.0000 C 0 0 0 0 0 0 2.5000 -1.4500 0.0000 C 0 0 0 0 0 0 3.3400 -0.9700 0.0000 C 0 0 0 0 0 0 3.3400 0.0000 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 4.1800 0.4800 0.0000 F 0 0 0 0 0 0 4.1800 -1.4500 0.0000 F 0 0 0 0 0 0 -3.3400 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 15 17 1 0 M END > (5879) L294403 > (5879) C10H9F2N5OS > (5879) 285.277374267578 > (5879) > (5879) 74 > (5879) G > (5879) 6 > (5879) MyriaScreenII > (5879) http://myriascreen.com/ > (5879) n1(nnnc1SCC(=O)Nc1ccc(c(c1)F)F)C > (5879) N-(3,4-difluorophenyl)-2-(1-methyl(1,2,3,4-tetraazol-5-ylthio))acetamide > (5879) 6 > (5879) 4 > (5879) 3 > (5879) -3.65339183807373 > (5879) 2.30764126777649 > (5879) 1 > (5879) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -1.2000 -3.0100 0.0000 O 0 0 0 0 0 0 -2.0100 -2.5500 0.0000 C 0 0 0 0 0 0 -2.0100 -1.6200 0.0000 C 0 0 0 0 0 0 -0.4000 -1.6200 0.0000 C 0 0 0 0 0 0 -0.4000 -2.5500 0.0000 C 0 0 0 0 0 0 1.2000 -2.5500 0.0000 C 0 0 0 0 0 0 1.2000 -1.6200 0.0000 C 0 0 0 0 0 0 0.4000 -1.1600 0.0000 N 0 0 0 0 0 0 0.4000 -0.2300 0.0000 C 0 0 0 0 0 0 -0.4000 0.2300 0.0000 C 0 0 0 0 0 0 -1.2000 -0.2300 0.0000 O 0 0 0 0 0 0 -0.4000 1.1600 0.0000 C 0 0 0 0 0 0 -1.2000 1.6200 0.0000 N 0 0 0 0 0 0 -1.2000 2.5500 0.0000 C 0 0 0 0 0 0 -2.0100 3.0100 0.0000 C 0 0 0 0 0 0 -2.8100 1.6200 0.0000 C 0 0 0 0 0 0 -2.0100 1.1600 0.0000 C 0 0 0 0 0 0 2.0100 -1.1600 0.0000 C 0 0 0 0 0 0 2.8100 -1.6200 0.0000 O 0 0 0 0 0 0 3.6100 -1.1600 0.0000 C 0 0 0 0 0 0 2.0100 -0.2300 0.0000 O 0 0 0 0 0 0 -2.8100 -1.1600 0.0000 C 0 0 0 0 0 0 -3.6100 -1.6200 0.0000 C 0 0 0 0 0 0 -3.6100 -2.5500 0.0000 C 0 0 0 0 0 0 -2.8100 -3.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 25 1 0 3 4 1 0 3 22 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 18 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 18 21 2 0 19 20 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (5880) L299375 > (5880) C19H22N2O4 > (5880) 342.394744873047 > (5880) > (5880) 74 > (5880) H > (5880) 6 > (5880) MyriaScreenII > (5880) http://myriascreen.com/ > (5880) o1c2c(c3c1cc(n3CC(O)CN1CCCC1)C(OC)=O)cccc2 > (5880) methyl 1-(2-hydroxy-3-pyrrolidinylpropyl)benzo[b]pyrrolo[2,3-d]furan-2-carboxy late > (5880) 6 > (5880) 4 > (5880) 6 > (5880) -4.76133251190186 > (5880) 3.87682723999023 > (5880) 4 > (5880) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 0.4200 -2.2500 0.0000 C 0 0 0 0 0 0 0.4200 -1.2500 0.0000 O 0 0 0 0 0 0 1.2900 -0.7400 0.0000 C 0 0 0 0 0 0 1.2900 0.2500 0.0000 C 0 0 0 0 0 0 2.1500 0.7600 0.0000 C 0 0 0 0 0 0 3.0200 0.2600 0.0000 C 0 0 0 0 0 0 3.0200 -0.7400 0.0000 C 0 0 0 0 0 0 2.1500 -1.2500 0.0000 C 0 0 0 0 0 0 3.8900 -1.2500 0.0000 C 0 0 0 0 0 0 4.7500 -0.7400 0.0000 C 0 0 0 0 0 0 3.8900 -2.2500 0.0000 O 0 0 0 0 0 0 0.4200 0.7500 0.0000 O 0 0 0 0 0 0 -0.4400 1.2500 0.0000 C 0 0 0 0 0 0 -1.2900 0.7500 0.0000 C 0 0 0 0 0 0 -1.2900 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -3.8900 -0.7500 0.0000 N 0 0 0 0 0 0 -3.8900 -1.7600 0.0000 O 0 0 0 0 0 0 -4.7500 -0.2600 0.0000 O 0 0 0 0 0 0 -0.4200 -0.7400 0.0000 Cl 0 0 0 0 0 0 -0.4400 2.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 12 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 11 2 0 12 13 1 0 13 14 1 0 13 24 2 0 14 15 2 0 14 19 1 0 15 16 1 0 15 23 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 2 0 20 22 1 0 M CHG 2 20 1 22 -1 M END > (5881) ST023384 > (5881) C16H12ClNO6 > (5881) 349.727111816406 > (5881) > (5881) 74 > (5881) A > (5881) 7 > (5881) MyriaScreenII > (5881) http://myriascreen.com/ > (5881) COc1c(OC(c2ccc([N+]([O-])=O)cc2Cl)=O)ccc(C(=O)C)c1 > (5881) 4-acetyl-2-methoxyphenyl 2-chloro-4-nitrobenzoate > (5881) 7 > (5881) 4 > (5881) 5 > (5881) -4.44215393066406 > (5881) 3.5030460357666 > (5881) 6 > (5881) 0 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 -1.0900 1.5100 0.0000 C 0 0 0 0 0 0 -0.5400 2.3500 0.0000 C 0 0 0 0 0 0 0.4700 2.3900 0.0000 O 0 0 0 0 0 0 -1.1700 3.1300 0.0000 N 0 0 0 0 0 0 -0.8600 4.0800 0.0000 C 0 0 0 0 0 0 -1.5300 4.8200 0.0000 C 0 0 0 0 0 0 -1.2200 5.7700 0.0000 C 0 0 0 0 0 0 -0.2400 5.9900 0.0000 C 0 0 0 0 0 0 0.4300 5.2500 0.0000 C 0 0 0 0 0 0 0.1200 4.3000 0.0000 C 0 0 0 0 0 0 -2.0900 2.7800 0.0000 N 0 0 0 0 0 0 -2.0500 1.7800 0.0000 C 0 0 0 0 0 0 -2.8300 1.1400 0.0000 C 0 0 0 0 0 0 -0.8500 0.5400 0.0000 C 0 0 0 0 0 0 0.1100 0.2800 0.0000 C 0 0 0 0 0 0 0.9400 0.8200 0.0000 C 0 0 0 0 0 0 0.9800 1.8400 0.0000 O 0 0 0 0 0 0 1.7300 0.1800 0.0000 N 0 0 0 0 0 0 2.6800 0.4600 0.0000 C 0 0 0 0 0 0 2.9000 1.4400 0.0000 C 0 0 0 0 0 0 3.8700 1.7200 0.0000 C 0 0 0 0 0 0 4.5900 1.0300 0.0000 C 0 0 0 0 0 0 4.3700 0.0700 0.0000 C 0 0 0 0 0 0 3.4100 -0.2200 0.0000 C 0 0 0 0 0 0 1.3600 -0.7400 0.0000 N 0 0 0 0 0 0 0.3700 -0.6900 0.0000 C 0 0 0 0 0 0 -0.2700 -1.4800 0.0000 C 0 0 0 0 0 0 -1.5700 -0.1700 0.0000 C 0 0 0 0 0 0 -1.3400 -1.1500 0.0000 C 0 0 0 0 0 0 -2.0500 -1.8200 0.0000 C 0 0 0 0 0 0 -3.0200 -1.5500 0.0000 C 0 0 0 0 0 0 -3.2600 -0.5800 0.0000 C 0 0 0 0 0 0 -2.5300 0.1100 0.0000 C 0 0 0 0 0 0 -3.7500 -2.2400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 14 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 11 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 28 1 0 15 16 2 0 15 26 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 25 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 25 26 2 0 26 27 1 0 28 29 2 0 28 33 1 0 29 30 1 0 30 31 2 0 31 32 1 0 31 34 1 0 32 33 2 0 M END > (5882) ST023994 > (5882) C27H23ClN4O2 > (5882) 470.958068847656 > (5882) > (5882) 74 > (5882) B > (5882) 7 > (5882) MyriaScreenII > (5882) http://myriascreen.com/ > (5882) c1(c(n(c2ccccc2)nc1C)O)C(c1c(n(c2ccccc2)nc1C)O)c1ccc(cc1)Cl > (5882) 4-[(4-chlorophenyl)(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1 -phenylpyrazol-5-ol > (5882) 6 > (5882) 3 > (5882) 4 > (5882) -6.39342975616455 > (5882) 8.00159645080566 > (5882) 2 > (5882) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 36 0 0 0 0 0 0 0 0999 V2000 -3.0200 0.2500 0.0000 C 0 0 0 0 0 0 -3.0200 -0.7500 0.0000 C 0 0 0 0 0 0 -3.8900 -1.2500 0.0000 C 0 0 0 0 0 0 -3.8900 -2.2500 0.0000 C 0 0 0 0 0 0 -3.0200 -2.7500 0.0000 C 0 0 0 0 0 0 -2.1600 -2.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 -1.2800 -2.7500 0.0000 O 0 0 0 0 0 0 -0.4200 -2.2500 0.0000 C 0 0 0 0 0 0 -3.0200 -3.7500 0.0000 O 0 0 0 0 0 0 -3.8900 -4.2600 0.0000 C 0 0 0 0 0 0 -4.7500 -2.7600 0.0000 O 0 0 0 0 0 0 -5.6200 -2.2600 0.0000 C 0 0 0 0 0 0 -3.8900 0.7400 0.0000 O 0 0 0 0 0 0 -2.1700 0.7400 0.0000 O 0 0 0 0 0 0 -1.3000 1.2400 0.0000 C 0 0 0 0 0 0 -1.3000 2.2400 0.0000 C 0 0 0 0 0 0 -0.4300 2.7500 0.0000 C 0 0 0 0 0 0 0.4300 2.2500 0.0000 C 0 0 0 0 0 0 1.3000 2.7500 0.0000 C 0 0 0 0 0 0 2.1600 2.2500 0.0000 C 0 0 0 0 0 0 2.1600 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 N 0 0 0 0 0 0 3.0300 2.7500 0.0000 C 0 0 0 0 0 0 3.0200 3.7500 0.0000 C 0 0 0 0 0 0 3.8900 4.2500 0.0000 C 0 0 0 0 0 0 4.7500 3.7600 0.0000 C 0 0 0 0 0 0 4.7500 2.7600 0.0000 C 0 0 0 0 0 0 3.8900 2.2500 0.0000 C 0 0 0 0 0 0 5.6200 4.2600 0.0000 Cl 0 0 0 0 0 0 0.4300 1.2400 0.0000 C 0 0 0 0 0 0 -0.4300 0.7400 0.0000 C 0 0 0 0 0 0 -2.1600 2.7400 0.0000 O 0 0 0 0 0 0 -2.1700 3.7400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 15 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 4 12 1 0 5 6 2 0 5 10 1 0 6 7 1 0 6 8 1 0 8 9 1 0 10 11 1 0 12 13 1 0 15 16 1 0 16 17 2 0 16 32 1 0 17 18 1 0 17 33 1 0 18 19 2 0 19 20 1 0 19 31 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 3 0 24 25 1 0 24 29 2 0 25 26 2 0 26 27 1 0 27 28 2 0 27 30 1 0 28 29 1 0 31 32 2 0 33 34 1 0 M END > (5883) ST024101 > (5883) C26H22ClNO6 > (5883) 479.916534423828 > (5883) > (5883) 74 > (5883) C > (5883) 7 > (5883) MyriaScreenII > (5883) http://myriascreen.com/ > (5883) C(c1cc(OC)c(c(c1)OC)OC)(Oc1c(cc(/C=C(/C#N)c2ccc(cc2)Cl)cc1)OC)=O > (5883) 4-[(1Z)-2-(4-chlorophenyl)-2-cyanovinyl]-2-methoxyphenyl 3,4,5-trimethoxybenzo ate > (5883) 7 > (5883) 3 > (5883) 6 > (5883) -5.94774293899536 > (5883) 6.17909908294678 > (5883) 6 > (5883) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.4900 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8600 -1.0100 0.0000 C 0 0 0 0 0 0 0.0000 -0.5100 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.9900 0.0000 C 0 0 0 0 0 0 0.8600 1.0000 0.0000 N 0 0 0 0 0 0 1.7300 0.5100 0.0000 C 0 0 0 0 0 0 1.7300 -0.4900 0.0000 C 0 0 0 0 0 0 2.6000 -0.9900 0.0000 C 0 0 0 0 0 0 3.4600 -0.4800 0.0000 C 0 0 0 0 0 0 3.4600 0.5200 0.0000 C 0 0 0 0 0 0 2.5900 1.0100 0.0000 C 0 0 0 0 0 0 2.5800 2.0100 0.0000 C 0 0 0 0 0 0 0.8700 -1.0100 0.0000 N 0 0 0 0 0 0 0.8700 -2.0000 0.0000 O 0 0 0 0 0 0 1.1800 -0.8200 0.0000 O 0 0 0 0 0 0 -2.6000 -1.0100 0.0000 N 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 O 0 0 0 0 0 0 -3.4700 -0.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 15 17 2 0 18 19 1 0 18 20 2 0 M CHG 4 15 1 16 -1 18 1 19 -1 M END > (5884) ST024167 > (5884) C13H11N3O4 > (5884) 273.248168945313 > (5884) > (5884) 74 > (5884) D > (5884) 7 > (5884) MyriaScreenII > (5884) http://myriascreen.com/ > (5884) c1c([N+]([O-])=O)cc([N+]([O-])=O)c(Nc2ccccc2C)c1 > (5884) (2,4-dinitrophenyl)(2-methylphenyl)amine > (5884) 7 > (5884) 4 > (5884) 0 > (5884) -4.24425792694092 > (5884) 3.94112658500671 > (5884) 4 > (5884) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.2600 0.0000 C 0 0 0 0 0 0 3.0300 -0.2400 0.0000 C 0 0 0 0 0 0 3.0300 -1.2400 0.0000 Cl 0 0 0 0 0 0 3.8900 0.2600 0.0000 C 0 0 0 0 0 0 3.8900 1.2600 0.0000 C 0 0 0 0 0 0 3.0300 1.7600 0.0000 C 0 0 0 0 0 0 2.1600 1.2600 0.0000 C 0 0 0 0 0 0 0.4200 1.2500 0.0000 S 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 -1.3000 0.2400 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2700 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2600 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7600 0.0000 C 0 0 0 0 0 0 -3.8900 -1.2600 0.0000 C 0 0 0 0 0 0 -3.8900 -0.2700 0.0000 C 0 0 0 0 0 0 -3.0300 0.2300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (5885) ST024188 > (5885) C14H13ClN2S > (5885) 276.789398193359 > (5885) > (5885) 74 > (5885) E > (5885) 7 > (5885) MyriaScreenII > (5885) http://myriascreen.com/ > (5885) C(Nc1c(Cl)cccc1)(=S)NCc1ccccc1 > (5885) [(2-chlorophenyl)amino][benzylamino]methane-1-thione > (5885) 2 > (5885) 4 > (5885) 1 > (5885) -4.42913818359375 > (5885) 4.43090057373047 > (5885) 0 > (5885) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.4300 0.7400 0.0000 C 0 0 0 0 0 0 1.3000 0.2400 0.0000 N 0 0 0 0 0 0 2.1700 0.7400 0.0000 C 0 0 0 0 0 0 3.0300 0.2400 0.0000 C 0 0 0 0 0 0 3.0300 -0.7500 0.0000 O 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -2.2500 0.0000 C 0 0 0 0 0 0 3.8900 0.7400 0.0000 C 0 0 0 0 0 0 3.8900 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 2.2500 0.0000 C 0 0 0 0 0 0 2.1600 1.7500 0.0000 C 0 0 0 0 0 0 0.4200 1.7400 0.0000 S 0 0 0 0 0 0 -0.4300 0.2400 0.0000 N 0 0 0 0 0 0 -1.3000 0.7300 0.0000 C 0 0 0 0 0 0 -2.1700 0.2200 0.0000 C 0 0 0 0 0 0 -3.0300 0.7200 0.0000 C 0 0 0 0 0 0 -3.8900 0.2200 0.0000 C 0 0 0 0 0 0 -3.8900 -0.7800 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2700 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (5886) ST024203 > (5886) C16H18N2OS > (5886) 286.397796630859 > (5886) > (5886) 74 > (5886) F > (5886) 7 > (5886) MyriaScreenII > (5886) http://myriascreen.com/ > (5886) C(Nc1c(OCC)cccc1)(=S)NCc1ccccc1 > (5886) [(2-ethoxyphenyl)amino][benzylamino]methane-1-thione > (5886) 3 > (5886) 4 > (5886) 3 > (5886) -4.53530120849609 > (5886) 4.4126296043396 > (5886) 1 > (5886) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 2.6700 -0.2600 0.0000 N 0 0 0 0 0 0 1.8000 -0.7600 0.0000 C 0 0 0 0 0 0 1.8000 -1.7600 0.0000 N 0 0 0 0 0 0 2.6700 -2.2600 0.0000 C 0 0 0 0 0 0 3.5400 -1.7600 0.0000 C 0 0 0 0 0 0 3.5400 -0.7600 0.0000 C 0 0 0 0 0 0 4.3900 -0.2600 0.0000 N 0 0 0 0 0 0 2.6700 -3.2500 0.0000 N 0 0 0 0 0 0 0.9400 -0.2600 0.0000 S 0 0 0 0 0 0 0.0700 -0.7600 0.0000 C 0 0 0 0 0 0 -0.8000 -0.2600 0.0000 C 0 0 0 0 0 0 -1.6500 -0.7600 0.0000 N 0 0 0 0 0 0 -2.5200 -0.2600 0.0000 C 0 0 0 0 0 0 -2.5200 0.7400 0.0000 C 0 0 0 0 0 0 -3.3900 1.2400 0.0000 C 0 0 0 0 0 0 -3.3900 2.2500 0.0000 C 0 0 0 0 0 0 -4.3900 2.2500 0.0000 F 0 0 0 0 0 0 -3.3900 3.2500 0.0000 F 0 0 0 0 0 0 -2.3800 2.2500 0.0000 F 0 0 0 0 0 0 -4.2600 0.7400 0.0000 C 0 0 0 0 0 0 -4.2600 -0.2600 0.0000 C 0 0 0 0 0 0 -3.3900 -0.7600 0.0000 C 0 0 0 0 0 0 -0.8000 0.7400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 23 2 0 12 13 1 0 13 14 2 0 13 22 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 1 0 16 18 1 0 16 19 1 0 20 21 1 0 21 22 2 0 M END > (5887) ST024260 > (5887) C13H12F3N5OS > (5887) 343.332580566406 > (5887) > (5887) 74 > (5887) G > (5887) 7 > (5887) MyriaScreenII > (5887) http://myriascreen.com/ > (5887) n1c(nc(cc1N)N)SCC(Nc1cc(C(F)(F)F)ccc1)=O > (5887) 2-(4,6-diaminopyrimidin-2-ylthio)-N-[3-(trifluoromethyl)phenyl]acetamide > (5887) 6 > (5887) 4 > (5887) 2 > (5887) -3.64939975738525 > (5887) 2.07674908638 > (5887) 1 > (5887) 5 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 0.4400 -0.5200 0.0000 C 0 0 0 0 0 0 -0.4400 -0.0300 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5200 0.0000 C 0 0 0 0 0 0 -2.1600 -0.0300 0.0000 C 0 0 0 0 0 0 -2.1600 0.9900 0.0000 C 0 0 0 0 0 0 -1.3000 1.4700 0.0000 C 0 0 0 0 0 0 -0.4400 0.9900 0.0000 C 0 0 0 0 0 0 -3.0400 1.5200 0.0000 Cl 0 0 0 0 0 0 0.4400 -1.5200 0.0000 O 0 0 0 0 0 0 1.3000 -0.0300 0.0000 N 0 0 0 0 0 0 2.1600 -0.5200 0.0000 C 0 0 0 0 0 0 3.0400 -0.0300 0.0000 C 0 0 0 0 0 0 3.0400 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (5888) ST024273 > (5888) C10H12ClNO > (5888) 197.664123535156 > (5888) > (5888) 74 > (5888) H > (5888) 7 > (5888) MyriaScreenII > (5888) http://myriascreen.com/ > (5888) C(c1ccc(cc1)Cl)(=O)NCCC > (5888) (4-chlorophenyl)-N-propylcarboxamide > (5888) 2 > (5888) 4 > (5888) 2 > (5888) -3.65787672996521 > (5888) 2.92982602119446 > (5888) 1 > (5888) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.4200 0.3800 0.0000 C 0 0 0 0 0 0 1.2700 0.8800 0.0000 C 0 0 0 0 0 0 2.1600 0.3800 0.0000 C 0 0 0 0 0 0 3.0400 0.8800 0.0000 O 0 0 0 0 0 0 2.1600 -0.6200 0.0000 C 0 0 0 0 0 0 1.2700 -1.1200 0.0000 C 0 0 0 0 0 0 0.4200 -0.6200 0.0000 C 0 0 0 0 0 0 0.5100 -1.7600 0.0000 C 0 0 0 0 0 0 1.9200 -1.8800 0.0000 C 0 0 0 0 0 0 -0.4400 0.8800 0.0000 N 0 0 0 0 0 0 -1.3200 0.3800 0.0000 C 0 0 0 0 0 0 -2.1800 0.8800 0.0000 C 0 0 0 0 0 0 -2.1800 1.8800 0.0000 C 0 0 0 0 0 0 -3.0400 0.3800 0.0000 C 0 0 0 0 0 0 -3.0400 -0.6200 0.0000 C 0 0 0 0 0 0 -2.1800 -1.1200 0.0000 C 0 0 0 0 0 0 -1.3200 -0.6200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 10 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (5889) ST024316 > (5889) C15H19NO > (5889) 229.322006225586 > (5889) > (5889) 74 > (5889) A > (5889) 8 > (5889) MyriaScreenII > (5889) http://myriascreen.com/ > (5889) C1(=CC(=O)CC(C1)(C)C)Nc1c(C)cccc1 > (5889) 5,5-dimethyl-3-[(2-methylphenyl)amino]cyclohex-2-en-1-one > (5889) 2 > (5889) 4 > (5889) 0 > (5889) -4.07502460479736 > (5889) 3.3554356098175 > (5889) 1 > (5889) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.8100 -0.2900 0.0000 C 0 0 0 0 0 0 -1.4000 -1.1000 0.0000 C 0 0 0 0 0 0 -2.3200 -0.7900 0.0000 C 0 0 0 0 0 0 -2.3200 0.2000 0.0000 C 0 0 0 0 0 0 -1.4000 0.5100 0.0000 C 0 0 0 0 0 0 -1.2700 0.8600 0.0000 O 0 0 0 0 0 0 -3.1900 0.6900 0.0000 C 0 0 0 0 0 0 -4.0500 0.2000 0.0000 C 0 0 0 0 0 0 -4.0500 -0.7900 0.0000 C 0 0 0 0 0 0 -3.1900 -1.2800 0.0000 C 0 0 0 0 0 0 -1.0900 -2.0800 0.0000 O 0 0 0 0 0 0 0.0200 -0.8500 0.0000 N 0 0 0 0 0 0 0.5000 -1.7000 0.0000 C 0 0 0 0 0 0 1.5200 -1.7500 0.0000 C 0 0 0 0 0 0 2.0600 -2.6100 0.0000 C 0 0 0 0 0 0 1.5500 -3.5100 0.0000 C 0 0 0 0 0 0 0.5800 -3.5100 0.0000 C 0 0 0 0 0 0 0.0300 -2.6000 0.0000 C 0 0 0 0 0 0 1.9800 -4.3900 0.0000 C 0 0 0 0 0 0 -0.0700 0.4500 0.0000 C 0 0 0 0 0 0 -0.3500 1.4000 0.0000 C 0 0 0 0 0 0 0.3600 2.0800 0.0000 C 0 0 0 0 0 0 1.2900 1.8400 0.0000 C 0 0 0 0 0 0 1.5700 0.8800 0.0000 C 0 0 0 0 0 0 0.8600 0.1700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 1 20 1 0 2 3 1 0 2 11 2 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (5890) ST024355 > (5890) C22H17NO2 > (5890) 327.382507324219 > (5890) > (5890) 74 > (5890) B > (5890) 8 > (5890) MyriaScreenII > (5890) http://myriascreen.com/ > (5890) C1(C(c2ccccc2C1=O)=O)(Nc1ccc(cc1)C)c1ccccc1 > (5890) 2-[(4-methylphenyl)amino]-2-phenyl-2-hydrocyclopenta[1,2-a]benzene-1,3-dione > (5890) 3 > (5890) 4 > (5890) 1 > (5890) -4.7382025718689 > (5890) 3.98784708976746 > (5890) 2 > (5890) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.8100 -0.2900 0.0000 C 0 0 0 0 0 0 -1.4000 -1.1000 0.0000 C 0 0 0 0 0 0 -2.3200 -0.7900 0.0000 C 0 0 0 0 0 0 -2.3200 0.2000 0.0000 C 0 0 0 0 0 0 -1.4000 0.5100 0.0000 C 0 0 0 0 0 0 -1.2700 0.8600 0.0000 O 0 0 0 0 0 0 -3.1900 0.6900 0.0000 C 0 0 0 0 0 0 -4.0500 0.2000 0.0000 C 0 0 0 0 0 0 -4.0500 -0.7900 0.0000 C 0 0 0 0 0 0 -3.1900 -1.2800 0.0000 C 0 0 0 0 0 0 -1.0900 -2.0800 0.0000 O 0 0 0 0 0 0 0.0200 -0.8500 0.0000 N 0 0 0 0 0 0 0.5000 -1.7000 0.0000 C 0 0 0 0 0 0 1.5200 -1.7500 0.0000 C 0 0 0 0 0 0 2.0600 -2.6100 0.0000 C 0 0 0 0 0 0 1.5500 -3.5100 0.0000 C 0 0 0 0 0 0 1.9800 -4.3900 0.0000 F 0 0 0 0 0 0 0.5800 -3.5100 0.0000 C 0 0 0 0 0 0 0.0300 -2.6000 0.0000 C 0 0 0 0 0 0 -0.0700 0.4500 0.0000 C 0 0 0 0 0 0 -0.3500 1.4000 0.0000 C 0 0 0 0 0 0 0.3600 2.0800 0.0000 C 0 0 0 0 0 0 1.2900 1.8400 0.0000 C 0 0 0 0 0 0 1.5700 0.8800 0.0000 C 0 0 0 0 0 0 0.8600 0.1700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 1 20 1 0 2 3 1 0 2 11 2 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 1 0 13 19 2 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (5891) ST024357 > (5891) C21H14FNO2 > (5891) 331.346099853516 > (5891) > (5891) 74 > (5891) C > (5891) 8 > (5891) MyriaScreenII > (5891) http://myriascreen.com/ > (5891) C1(C(c2ccccc2C1=O)=O)(Nc1ccc(cc1)F)c1ccccc1 > (5891) 2-[(4-fluorophenyl)amino]-2-phenyl-2-hydrocyclopenta[1,2-a]benzene-1,3-dione > (5891) 3 > (5891) 4 > (5891) 1 > (5891) -4.54076910018921 > (5891) 3.55940508842468 > (5891) 2 > (5891) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -0.8100 -0.2900 0.0000 C 0 0 0 0 0 0 -1.4000 -1.1000 0.0000 C 0 0 0 0 0 0 -2.3200 -0.7900 0.0000 C 0 0 0 0 0 0 -2.3200 0.2000 0.0000 C 0 0 0 0 0 0 -1.4000 0.5100 0.0000 C 0 0 0 0 0 0 -1.2700 0.8700 0.0000 O 0 0 0 0 0 0 -3.1900 0.6900 0.0000 C 0 0 0 0 0 0 -4.0500 0.2000 0.0000 C 0 0 0 0 0 0 -4.0500 -0.7900 0.0000 C 0 0 0 0 0 0 -3.1900 -1.2800 0.0000 C 0 0 0 0 0 0 -1.0900 -2.0800 0.0000 O 0 0 0 0 0 0 0.0200 -0.8500 0.0000 N 0 0 0 0 0 0 0.5000 -1.7100 0.0000 C 0 0 0 0 0 0 0.0300 -2.6000 0.0000 C 0 0 0 0 0 0 0.5800 -3.5100 0.0000 C 0 0 0 0 0 0 1.5500 -3.5100 0.0000 C 0 0 0 0 0 0 2.0600 -2.6100 0.0000 C 0 0 0 0 0 0 1.5200 -1.7500 0.0000 C 0 0 0 0 0 0 1.9900 -4.4000 0.0000 Cl 0 0 0 0 0 0 0.1700 -4.4000 0.0000 Cl 0 0 0 0 0 0 -0.0700 0.4500 0.0000 C 0 0 0 0 0 0 -0.3500 1.4000 0.0000 C 0 0 0 0 0 0 0.3600 2.0800 0.0000 C 0 0 0 0 0 0 1.2900 1.8400 0.0000 C 0 0 0 0 0 0 1.5700 0.8800 0.0000 C 0 0 0 0 0 0 0.8600 0.1700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 1 21 1 0 2 3 1 0 2 11 2 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 19 1 0 17 18 2 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (5892) ST024358 > (5892) C21H13Cl2NO2 > (5892) 382.245147705078 > (5892) > (5892) 74 > (5892) D > (5892) 8 > (5892) MyriaScreenII > (5892) http://myriascreen.com/ > (5892) C1(C(c2ccccc2C1=O)=O)(Nc1cc(c(Cl)cc1)Cl)c1ccccc1 > (5892) 2-[(3,4-dichlorophenyl)amino]-2-phenyl-2-hydrocyclopenta[1,2-a]benzene-1,3-dio ne > (5892) 3 > (5892) 4 > (5892) 1 > (5892) -4.98284864425659 > (5892) 4.54217481613159 > (5892) 2 > (5892) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -1.0900 -0.2500 0.0000 C 0 0 0 0 0 0 -1.6700 0.5400 0.0000 C 0 0 0 0 0 0 -2.5900 0.2400 0.0000 C 0 0 0 0 0 0 -2.5900 -0.7400 0.0000 C 0 0 0 0 0 0 -1.6700 -1.0500 0.0000 C 0 0 0 0 0 0 -1.3600 -2.0300 0.0000 O 0 0 0 0 0 0 -3.4400 -1.2300 0.0000 C 0 0 0 0 0 0 -4.3000 -0.7400 0.0000 C 0 0 0 0 0 0 -4.3000 0.2400 0.0000 C 0 0 0 0 0 0 -3.4400 0.7300 0.0000 C 0 0 0 0 0 0 -1.5500 0.9000 0.0000 O 0 0 0 0 0 0 -0.3500 0.4800 0.0000 C 0 0 0 0 0 0 -0.6300 1.4000 0.0000 C 0 0 0 0 0 0 0.0800 2.1000 0.0000 C 0 0 0 0 0 0 1.0300 1.8300 0.0000 C 0 0 0 0 0 0 1.2700 0.9100 0.0000 C 0 0 0 0 0 0 0.6000 0.2100 0.0000 C 0 0 0 0 0 0 -0.3100 -0.8600 0.0000 C 0 0 0 0 0 0 0.6700 -0.7300 0.0000 C 0 0 0 0 0 0 1.3300 -1.5100 0.0000 O 0 0 0 0 0 0 2.3900 -1.3900 0.0000 C 0 0 0 0 0 0 2.8300 -0.5100 0.0000 C 0 0 0 0 0 0 2.2700 0.3000 0.0000 C 0 0 0 0 0 0 2.6900 1.2200 0.0000 C 0 0 0 0 0 0 3.7000 1.2800 0.0000 C 0 0 0 0 0 0 4.3000 0.4500 0.0000 C 0 0 0 0 0 0 3.8600 -0.4700 0.0000 C 0 0 0 0 0 0 4.1300 2.2400 0.0000 Cl 0 0 0 0 0 0 2.9800 -2.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 1 18 1 0 2 3 1 0 2 11 2 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 29 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 28 1 0 26 27 2 0 M END > (5893) ST024362 > (5893) C24H17ClO4 > (5893) 404.849273681641 > (5893) > (5893) 74 > (5893) E > (5893) 8 > (5893) MyriaScreenII > (5893) http://myriascreen.com/ > (5893) C1(C(c2ccccc2C1=O)=O)(c1ccccc1)CCOC(c1ccc(Cl)cc1)=O > (5893) 2-(1,3-dioxo-2-phenyl-2-hydrocyclopenta[3,4-a]benzen-2-yl)ethyl 4-chlorobenzoa te > (5893) 4 > (5893) 4 > (5893) 4 > (5893) -5.54487419128418 > (5893) 5.66020059585571 > (5893) 4 > (5893) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.6600 -1.2500 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4500 0.0000 C 0 0 0 0 0 0 -2.1800 -0.7600 0.0000 C 0 0 0 0 0 0 -2.1800 -1.7500 0.0000 C 0 0 0 0 0 0 -1.2500 -2.0600 0.0000 C 0 0 0 0 0 0 -0.9400 -3.0500 0.0000 O 0 0 0 0 0 0 -3.0400 -2.2400 0.0000 C 0 0 0 0 0 0 -3.9100 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9100 -0.7600 0.0000 C 0 0 0 0 0 0 -3.0400 -0.2600 0.0000 C 0 0 0 0 0 0 -0.9100 0.5400 0.0000 O 0 0 0 0 0 0 0.3300 -1.2500 0.0000 C 0 0 0 0 0 0 0.8300 -0.4000 0.0000 C 0 0 0 0 0 0 1.8300 -0.4000 0.0000 C 0 0 0 0 0 0 2.3500 0.4600 0.0000 C 0 0 0 0 0 0 3.3400 0.4600 0.0000 N 0 0 0 0 0 0 3.9100 -0.3700 0.0000 O 0 0 0 0 0 0 3.8900 1.2700 0.0000 O 0 0 0 0 0 0 1.8500 1.3500 0.0000 C 0 0 0 0 0 0 0.8300 1.3500 0.0000 C 0 0 0 0 0 0 0.3300 0.4800 0.0000 C 0 0 0 0 0 0 2.3500 2.2000 0.0000 O 0 0 0 0 0 0 1.8500 3.0500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 2 3 2 3 1 0 2 11 2 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 1 0 13 21 2 0 14 15 2 0 15 16 1 0 15 19 1 0 16 17 1 0 16 18 2 0 19 20 2 0 19 22 1 0 20 21 1 0 22 23 1 0 M CHG 2 16 1 17 -1 M END > (5894) ST024370 > (5894) C17H11NO5 > (5894) 309.278076171875 > (5894) > (5894) 74 > (5894) F > (5894) 8 > (5894) MyriaScreenII > (5894) http://myriascreen.com/ > (5894) C1(/C(c2ccccc2C1=O)=O)=C/c1cc([N+]([O-])=O)c(cc1)OC > (5894) 2-[(4-methoxy-3-nitrophenyl)methylene]cyclopenta[1,2-a]benzene-1,3-dione > (5894) 6 > (5894) 4 > (5894) 2 > (5894) -4.10916376113892 > (5894) 2.61138868331909 > (5894) 5 > (5894) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.0200 -1.5000 0.0000 C 0 0 0 0 0 0 -0.0200 -2.4900 0.0000 C 0 0 0 0 0 0 -0.8800 -3.0000 0.0000 N 0 0 0 0 0 0 -1.7400 -2.4900 0.0000 C 0 0 0 0 0 0 -1.7400 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8800 -0.9900 0.0000 C 0 0 0 0 0 0 -0.8800 0.0300 0.0000 C 0 0 0 0 0 0 -0.0200 0.5100 0.0000 C 0 0 0 0 0 0 -0.0200 1.5300 0.0000 C 0 0 0 0 0 0 -0.8800 2.0100 0.0000 C 0 0 0 0 0 0 -1.7400 1.5300 0.0000 C 0 0 0 0 0 0 -1.7400 0.5100 0.0000 C 0 0 0 0 0 0 -0.8800 3.0000 0.0000 Cl 0 0 0 0 0 0 -2.6000 -0.9900 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 O 0 0 0 0 0 0 -3.4600 -1.4800 0.0000 C 0 0 0 0 0 0 -3.4600 -2.4900 0.0000 C 0 0 0 0 0 0 -2.6000 -2.9800 0.0000 C 0 0 0 0 0 0 0.8800 -3.0000 0.0000 C 0 0 0 0 0 0 0.8800 -0.9900 0.0000 C 0 0 0 0 0 0 0.8800 0.0300 0.0000 O 0 0 0 0 0 0 1.7400 -1.5000 0.0000 O 0 0 0 0 0 0 2.6000 -0.9900 0.0000 C 0 0 0 0 0 0 3.4600 -1.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 M END > (5895) ST024440 > (5895) C19H20ClNO3 > (5895) 345.825439453125 > (5895) > (5895) 74 > (5895) G > (5895) 8 > (5895) MyriaScreenII > (5895) http://myriascreen.com/ > (5895) C1(=C(NC2=C(C1c1ccc(cc1)Cl)C(=O)CCC2)C)C(=O)OCC > (5895) ethyl 4-(4-chlorophenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carbox ylate > (5895) 4 > (5895) 4 > (5895) 3 > (5895) -4.90088605880737 > (5895) 4.74248790740967 > (5895) 3 > (5895) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.0200 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8800 -0.9900 0.0000 C 0 0 0 0 0 0 -1.7400 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7400 -2.4900 0.0000 C 0 0 0 0 0 0 -0.8800 -3.0000 0.0000 N 0 0 0 0 0 0 -0.0200 -2.4900 0.0000 C 0 0 0 0 0 0 0.8800 -3.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.9800 0.0000 C 0 0 0 0 0 0 -3.4600 -2.4900 0.0000 C 0 0 0 0 0 0 -3.4600 -1.4800 0.0000 C 0 0 0 0 0 0 -2.6000 -0.9900 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 O 0 0 0 0 0 0 -0.8800 0.0300 0.0000 C 0 0 0 0 0 0 -0.0200 0.5100 0.0000 C 0 0 0 0 0 0 -0.0200 1.5300 0.0000 C 0 0 0 0 0 0 -0.8800 2.0100 0.0000 C 0 0 0 0 0 0 -1.7400 1.5300 0.0000 C 0 0 0 0 0 0 -1.7400 0.5100 0.0000 C 0 0 0 0 0 0 -0.8800 3.0000 0.0000 Cl 0 0 0 0 0 0 0.8300 1.0200 0.0000 Cl 0 0 0 0 0 0 0.8800 -0.9900 0.0000 C 0 0 0 0 0 0 0.8800 0.0300 0.0000 O 0 0 0 0 0 0 1.7400 -1.5000 0.0000 O 0 0 0 0 0 0 2.6000 -0.9900 0.0000 C 0 0 0 0 0 0 3.4600 -1.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 21 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 13 14 1 0 13 18 2 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 M END > (5896) ST024444 > (5896) C19H19Cl2NO3 > (5896) 380.270202636719 > (5896) > (5896) 74 > (5896) H > (5896) 8 > (5896) MyriaScreenII > (5896) http://myriascreen.com/ > (5896) C=1(C(C=2C(=O)CCCC2NC1C)c1c(cc(cc1)Cl)Cl)C(=O)OCC > (5896) ethyl 4-(2,4-dichlorophenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-ca rboxylate > (5896) 4 > (5896) 4 > (5896) 4 > (5896) -5.13066864013672 > (5896) 5.23765420913696 > (5896) 3 > (5896) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.0500 -0.9900 0.0000 C 0 0 0 0 0 0 -1.0500 -2.0000 0.0000 C 0 0 0 0 0 0 -1.9300 -2.4900 0.0000 N 0 0 0 0 0 0 -2.7800 -2.0000 0.0000 C 0 0 0 0 0 0 -2.7800 -0.9900 0.0000 C 0 0 0 0 0 0 -1.9300 -0.4900 0.0000 C 0 0 0 0 0 0 -1.9300 0.4900 0.0000 C 0 0 0 0 0 0 -2.7800 1.0100 0.0000 C 0 0 0 0 0 0 -2.7800 2.0000 0.0000 C 0 0 0 0 0 0 -3.6500 2.5200 0.0000 Cl 0 0 0 0 0 0 -1.9300 2.4900 0.0000 C 0 0 0 0 0 0 -1.0500 2.0000 0.0000 C 0 0 0 0 0 0 -1.0500 1.0100 0.0000 C 0 0 0 0 0 0 -3.6500 0.4900 0.0000 Cl 0 0 0 0 0 0 -3.6500 -2.5200 0.0000 O 0 0 0 0 0 0 -0.2100 -2.4900 0.0000 C 0 0 0 0 0 0 -0.1800 -0.4900 0.0000 C 0 0 0 0 0 0 0.7000 -0.9900 0.0000 O 0 0 0 0 0 0 1.5700 -0.4900 0.0000 C 0 0 0 0 0 0 2.4500 -1.0100 0.0000 C 0 0 0 0 0 0 3.3500 -0.6300 0.0000 C 0 0 0 0 0 0 3.6500 0.3000 0.0000 C 0 0 0 0 0 0 3.0800 1.1500 0.0000 C 0 0 0 0 0 0 2.1200 1.2300 0.0000 C 0 0 0 0 0 0 1.4100 0.4900 0.0000 C 0 0 0 0 0 0 -0.1800 0.5200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 17 18 1 0 17 26 2 0 18 19 1 0 19 20 1 0 19 25 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (5897) ST024460 > (5897) C20H23Cl2NO3 > (5897) 396.312957763672 > (5897) > (5897) 74 > (5897) A > (5897) 9 > (5897) MyriaScreenII > (5897) http://myriascreen.com/ > (5897) C1(=C(NC(CC1c1c(c(Cl)ccc1)Cl)=O)C)C(OC1CCCCCC1)=O > (5897) cycloheptyl 4-(2,3-dichlorophenyl)-2-methyl-6-oxo-1,4,5-trihydropyridine-3-car boxylate > (5897) 4 > (5897) 3 > (5897) 4 > (5897) -5.62707757949829 > (5897) 6.60385465621948 > (5897) 3 > (5897) 1 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 0 0 0 0 0 0999 V2000 0.1800 0.1100 0.0000 C 0 0 0 0 0 0 -0.2400 -0.8100 0.0000 C 0 0 0 0 0 0 -1.1900 -1.0300 0.0000 N 0 0 0 0 0 0 -2.0000 -0.4700 0.0000 C 0 0 0 0 0 0 -2.0000 0.5300 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 N 0 0 0 0 0 0 -0.3100 0.9800 0.0000 C 0 0 0 0 0 0 0.2600 1.8400 0.0000 C 0 0 0 0 0 0 1.2900 1.7800 0.0000 C 0 0 0 0 0 0 1.7100 0.8900 0.0000 C 0 0 0 0 0 0 1.1600 0.0600 0.0000 C 0 0 0 0 0 0 1.3400 -0.2700 0.0000 O 0 0 0 0 0 0 1.8700 2.5700 0.0000 C 0 0 0 0 0 0 2.8400 2.4500 0.0000 C 0 0 0 0 0 0 3.4700 3.2300 0.0000 C 0 0 0 0 0 0 3.0800 4.1500 0.0000 C 0 0 0 0 0 0 2.0800 4.3000 0.0000 C 0 0 0 0 0 0 1.4700 3.5000 0.0000 C 0 0 0 0 0 0 3.7300 4.9100 0.0000 Cl 0 0 0 0 0 0 -2.8900 1.0300 0.0000 C 0 0 0 0 0 0 -3.7300 0.5200 0.0000 C 0 0 0 0 0 0 -3.7300 -0.4700 0.0000 C 0 0 0 0 0 0 -2.8600 -0.9500 0.0000 C 0 0 0 0 0 0 0.3600 -1.6000 0.0000 C 0 0 0 0 0 0 1.3600 -1.4800 0.0000 C 0 0 0 0 0 0 1.9700 -2.2900 0.0000 C 0 0 0 0 0 0 1.5600 -3.2200 0.0000 C 0 0 0 0 0 0 0.5500 -3.3300 0.0000 C 0 0 0 0 0 0 -0.0400 -2.5300 0.0000 C 0 0 0 0 0 0 2.1400 -4.0000 0.0000 O 0 0 0 0 0 0 3.1400 -3.9200 0.0000 C 0 0 0 0 0 0 2.9600 -2.1900 0.0000 O 0 0 0 0 0 0 3.3900 -1.2700 0.0000 C 0 0 0 0 0 0 1.7400 -0.5700 0.0000 O 0 0 0 0 0 0 2.7100 -0.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 11 1 0 2 3 1 0 2 24 1 0 3 4 1 0 4 5 2 0 4 23 1 0 5 6 1 0 5 20 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 2 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 25 2 0 24 29 1 0 25 26 1 0 25 34 1 0 26 27 2 0 26 32 1 0 27 28 1 0 27 30 1 0 28 29 2 0 30 31 1 0 32 33 1 0 34 35 1 0 M END > (5898) ST024464 > (5898) C28H27ClN2O4 > (5898) 490.986145019531 > (5898) > (5898) 74 > (5898) B > (5898) 9 > (5898) MyriaScreenII > (5898) http://myriascreen.com/ > (5898) C=12C(Nc3ccccc3NC1CC(CC2=O)c1ccc(cc1)Cl)c1c(c(OC)c(cc1)OC)OC > (5898) 3-(4-chlorophenyl)-11-(2,3,4-trimethoxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo [b]benzo[2,1-f]1,4-diazepin-1-one > (5898) 6 > (5898) 4 > (5898) 4 > (5898) -5.86379241943359 > (5898) 5.8946008682251 > (5898) 4 > (5898) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.4200 -1.0100 0.0000 C 0 0 0 0 0 0 -0.4200 -2.0000 0.0000 C 0 0 0 0 0 0 -1.2800 -2.5100 0.0000 N 0 0 0 0 0 0 -2.1500 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1500 -1.0100 0.0000 C 0 0 0 0 0 0 -1.2800 -0.5000 0.0000 C 0 0 0 0 0 0 -1.2800 0.5000 0.0000 C 0 0 0 0 0 0 -0.4200 1.0100 0.0000 C 0 0 0 0 0 0 0.4200 1.5200 0.0000 F 0 0 0 0 0 0 -0.4200 2.0000 0.0000 C 0 0 0 0 0 0 -1.2800 2.5100 0.0000 C 0 0 0 0 0 0 -2.1500 2.0000 0.0000 C 0 0 0 0 0 0 -2.1500 1.0100 0.0000 C 0 0 0 0 0 0 -3.0100 0.5300 0.0000 Cl 0 0 0 0 0 0 -3.0400 -2.5100 0.0000 O 0 0 0 0 0 0 0.4400 -2.5100 0.0000 C 0 0 0 0 0 0 0.4400 -0.5000 0.0000 C 0 0 0 0 0 0 1.3100 -1.0100 0.0000 O 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0400 -1.0100 0.0000 C 0 0 0 0 0 0 2.1700 0.4900 0.0000 C 0 0 0 0 0 0 0.4400 0.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 13 2 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 17 18 1 0 17 22 2 0 18 19 1 0 19 20 1 0 19 21 1 0 M END > (5899) ST024477 > (5899) C16H17ClFNO3 > (5899) 325.767028808594 > (5899) > (5899) 74 > (5899) C > (5899) 9 > (5899) MyriaScreenII > (5899) http://myriascreen.com/ > (5899) C1(=C(NC(CC1c1c(F)cccc1Cl)=O)C)C(OC(C)C)=O > (5899) methylethyl 4-(6-chloro-2-fluorophenyl)-2-methyl-6-oxo-1,4,5-trihydropyridine- 3-carboxylate > (5899) 4 > (5899) 4 > (5899) 4 > (5899) -4.55780029296875 > (5899) 4.23438405990601 > (5899) 3 > (5899) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -1.7300 -0.4900 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5100 0.0000 C 0 0 0 0 0 0 -2.5900 -1.9900 0.0000 N 0 0 0 0 0 0 -3.4500 -1.5100 0.0000 C 0 0 0 0 0 0 -3.4500 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5900 -0.0100 0.0000 C 0 0 0 0 0 0 -2.5900 1.0100 0.0000 C 0 0 0 0 0 0 -3.4500 1.5200 0.0000 C 0 0 0 0 0 0 -4.3100 1.0100 0.0000 Cl 0 0 0 0 0 0 -3.4500 2.5100 0.0000 C 0 0 0 0 0 0 -2.5900 3.0200 0.0000 C 0 0 0 0 0 0 -1.7300 2.5100 0.0000 C 0 0 0 0 0 0 -1.7300 1.5200 0.0000 C 0 0 0 0 0 0 -0.9100 2.0600 0.0000 F 0 0 0 0 0 0 -4.3300 -2.0100 0.0000 O 0 0 0 0 0 0 -0.8400 -1.9900 0.0000 C 0 0 0 0 0 0 -0.8400 -0.0100 0.0000 C 0 0 0 0 0 0 0.0200 -0.4900 0.0000 O 0 0 0 0 0 0 0.9000 0.0200 0.0000 C 0 0 0 0 0 0 1.7600 -0.4700 0.0000 C 0 0 0 0 0 0 2.6200 0.0200 0.0000 C 0 0 0 0 0 0 3.4800 -0.4700 0.0000 C 0 0 0 0 0 0 3.4800 -1.4800 0.0000 C 0 0 0 0 0 0 2.6200 -1.9700 0.0000 C 0 0 0 0 0 0 1.7600 -1.4800 0.0000 C 0 0 0 0 0 0 4.3300 -2.0000 0.0000 O 0 0 0 0 0 0 4.3200 -3.0200 0.0000 C 0 0 0 0 0 0 -0.8400 1.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 17 18 1 0 17 28 2 0 18 19 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 26 27 1 0 M END > (5900) ST024497 > (5900) C21H19ClFNO4 > (5900) 403.837310791016 > (5900) > (5900) 74 > (5900) D > (5900) 9 > (5900) MyriaScreenII > (5900) http://myriascreen.com/ > (5900) C1(=C(NC(CC1c1c(Cl)cccc1F)=O)C)C(OCc1ccc(cc1)OC)=O > (5900) (4-methoxyphenyl)methyl 4-(2-chloro-6-fluorophenyl)-2-methyl-6-oxo-1,4,5-trihy dropyridine-3-carboxylate > (5900) 5 > (5900) 4 > (5900) 4 > (5900) -5.22974634170532 > (5900) 5.22961902618408 > (5900) 4 > (5900) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -0.8800 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8800 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7400 -2.2400 0.0000 N 0 0 0 0 0 0 -2.6100 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6100 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7400 -0.2400 0.0000 C 0 0 0 0 0 0 -1.7400 0.7600 0.0000 C 0 0 0 0 0 0 -2.6100 1.2500 0.0000 C 0 0 0 0 0 0 -2.6100 2.2500 0.0000 C 0 0 0 0 0 0 -1.7400 2.7400 0.0000 C 0 0 0 0 0 0 -0.8800 2.2500 0.0000 C 0 0 0 0 0 0 -0.8800 1.2500 0.0000 C 0 0 0 0 0 0 -1.7400 3.7300 0.0000 Cl 0 0 0 0 0 0 -3.4800 0.7600 0.0000 Cl 0 0 0 0 0 0 -3.4800 -2.2700 0.0000 O 0 0 0 0 0 0 0.0100 -2.2400 0.0000 C 0 0 0 0 0 0 0.0100 -0.2400 0.0000 C 0 0 0 0 0 0 0.0100 0.7600 0.0000 O 0 0 0 0 0 0 0.8800 -0.7500 0.0000 O 0 0 0 0 0 0 1.7400 -0.2400 0.0000 C 0 0 0 0 0 0 2.6100 -0.7500 0.0000 C 0 0 0 0 0 0 2.6100 -1.7500 0.0000 C 0 0 0 0 0 0 1.7400 -2.2400 0.0000 C 0 0 0 0 0 0 1.7400 -3.2400 0.0000 C 0 0 0 0 0 0 2.6100 -3.7300 0.0000 C 0 0 0 0 0 0 3.4800 -3.2400 0.0000 C 0 0 0 0 0 0 3.4800 -2.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 27 2 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 M END > (5901) ST024518 > (5901) C21H19Cl2NO3 > (5901) 404.292205810547 > (5901) > (5901) 74 > (5901) E > (5901) 9 > (5901) MyriaScreenII > (5901) http://myriascreen.com/ > (5901) C1(=C(NC(CC1c1c(cc(cc1)Cl)Cl)=O)C)C(=O)OCCc1ccccc1 > (5901) 2-phenylethyl 4-(2,4-dichlorophenyl)-2-methyl-6-oxo-1,4,5-trihydropyridine-3-c arboxylate > (5901) 4 > (5901) 3 > (5901) 5 > (5901) -5.58124828338623 > (5901) 6.27805662155151 > (5901) 3 > (5901) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -0.4400 -0.9900 0.0000 C 0 0 0 0 0 0 -0.4400 -2.0100 0.0000 C 0 0 0 0 0 0 -1.3100 -2.4900 0.0000 N 0 0 0 0 0 0 -2.1700 -2.0100 0.0000 C 0 0 0 0 0 0 -2.1700 -0.9900 0.0000 C 0 0 0 0 0 0 -1.3100 -0.5100 0.0000 C 0 0 0 0 0 0 -1.3100 0.5100 0.0000 C 0 0 0 0 0 0 -2.1700 1.0200 0.0000 C 0 0 0 0 0 0 -2.1700 2.0100 0.0000 C 0 0 0 0 0 0 -3.0400 2.4900 0.0000 Cl 0 0 0 0 0 0 -1.3100 2.5200 0.0000 C 0 0 0 0 0 0 -0.4400 2.0100 0.0000 C 0 0 0 0 0 0 -0.4400 1.0200 0.0000 C 0 0 0 0 0 0 -3.0400 0.5100 0.0000 Cl 0 0 0 0 0 0 -3.0400 -2.5200 0.0000 O 0 0 0 0 0 0 0.4200 -2.4900 0.0000 C 0 0 0 0 0 0 0.4200 -0.5100 0.0000 C 0 0 0 0 0 0 0.4200 0.5100 0.0000 O 0 0 0 0 0 0 1.2800 -0.9900 0.0000 O 0 0 0 0 0 0 2.1700 -0.5100 0.0000 C 0 0 0 0 0 0 3.0400 -0.9900 0.0000 C 0 0 0 0 0 0 3.0400 -2.0100 0.0000 O 0 0 0 0 0 0 2.1700 -2.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (5902) ST024566 > (5902) C16H17Cl2NO4 > (5902) 358.220733642578 > (5902) > (5902) 74 > (5902) F > (5902) 9 > (5902) MyriaScreenII > (5902) http://myriascreen.com/ > (5902) C1(=C(NC(CC1c1c(c(Cl)ccc1)Cl)=O)C)C(=O)OCCOC > (5902) 2-methoxyethyl 4-(2,3-dichlorophenyl)-2-methyl-6-oxo-1,4,5-trihydropyridine-3- carboxylate > (5902) 5 > (5902) 4 > (5902) 6 > (5902) -4.51958703994751 > (5902) 3.71411204338074 > (5902) 4 > (5902) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -0.8800 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8800 -1.2600 0.0000 C 0 0 0 0 0 0 -1.7400 -1.7500 0.0000 N 0 0 0 0 0 0 -2.6100 -1.2600 0.0000 C 0 0 0 0 0 0 -2.6100 -0.2600 0.0000 C 0 0 0 0 0 0 -1.7400 0.2500 0.0000 C 0 0 0 0 0 0 -1.7400 1.2500 0.0000 C 0 0 0 0 0 0 -2.6100 1.7400 0.0000 C 0 0 0 0 0 0 -2.6100 2.7400 0.0000 C 0 0 0 0 0 0 -3.4600 3.2400 0.0000 Cl 0 0 0 0 0 0 -1.7400 3.2200 0.0000 C 0 0 0 0 0 0 -0.8800 2.7400 0.0000 C 0 0 0 0 0 0 -0.8800 1.7400 0.0000 C 0 0 0 0 0 0 -3.4800 1.2500 0.0000 Cl 0 0 0 0 0 0 -3.4800 -1.7800 0.0000 O 0 0 0 0 0 0 0.0100 -1.7500 0.0000 C 0 0 0 0 0 0 0.0100 0.2500 0.0000 C 0 0 0 0 0 0 0.0100 1.2500 0.0000 O 0 0 0 0 0 0 0.8800 -0.2600 0.0000 O 0 0 0 0 0 0 1.7400 0.2500 0.0000 C 0 0 0 0 0 0 2.6100 -0.2600 0.0000 C 0 0 0 0 0 0 2.6100 -1.2600 0.0000 C 0 0 0 0 0 0 3.4800 -1.7500 0.0000 C 0 0 0 0 0 0 3.4800 -2.7500 0.0000 C 0 0 0 0 0 0 2.6100 -3.2400 0.0000 C 0 0 0 0 0 0 1.7400 -2.7500 0.0000 C 0 0 0 0 0 0 1.7400 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (5903) ST024571 > (5903) C21H19Cl2NO3 > (5903) 404.292205810547 > (5903) > (5903) 74 > (5903) G > (5903) 9 > (5903) MyriaScreenII > (5903) http://myriascreen.com/ > (5903) C1(=C(NC(CC1c1c(c(Cl)ccc1)Cl)=O)C)C(=O)OCCc1ccccc1 > (5903) 2-phenylethyl 4-(2,3-dichlorophenyl)-2-methyl-6-oxo-1,4,5-trihydropyridine-3-c arboxylate > (5903) 4 > (5903) 3 > (5903) 5 > (5903) -5.59772443771362 > (5903) 6.34807920455933 > (5903) 3 > (5903) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2400 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 N 0 0 0 0 0 0 -3.4700 -1.2400 0.0000 C 0 0 0 0 0 0 -3.4700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2700 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 2.2100 0.0000 F 0 0 0 0 0 0 -1.7300 2.7700 0.0000 C 0 0 0 0 0 0 -2.6000 3.2600 0.0000 C 0 0 0 0 0 0 -3.4700 2.7700 0.0000 C 0 0 0 0 0 0 -3.4700 1.7500 0.0000 C 0 0 0 0 0 0 -4.3200 1.2700 0.0000 Cl 0 0 0 0 0 0 -4.3200 -1.7500 0.0000 O 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2700 0.0000 O 0 0 0 0 0 0 -0.0100 -0.2500 0.0000 O 0 0 0 0 0 0 0.8500 0.2500 0.0000 C 0 0 0 0 0 0 1.7200 -0.2500 0.0000 C 0 0 0 0 0 0 1.7200 -1.2400 0.0000 C 0 0 0 0 0 0 2.5900 -1.7500 0.0000 C 0 0 0 0 0 0 2.5900 -2.7400 0.0000 C 0 0 0 0 0 0 3.4400 -3.2600 0.0000 C 0 0 0 0 0 0 4.3200 -2.7400 0.0000 C 0 0 0 0 0 0 4.3200 -1.7500 0.0000 C 0 0 0 0 0 0 3.4400 -1.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 13 2 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 28 2 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 M END > (5904) ST024573 > (5904) C22H21ClFNO3 > (5904) 401.864776611328 > (5904) > (5904) 74 > (5904) H > (5904) 9 > (5904) MyriaScreenII > (5904) http://myriascreen.com/ > (5904) C1(=C(NC(CC1c1c(F)cccc1Cl)=O)C)C(=O)OCCCc1ccccc1 > (5904) 3-phenylpropyl 4-(6-chloro-2-fluorophenyl)-2-methyl-6-oxo-1,4,5-trihydropyridi ne-3-carboxylate > (5904) 4 > (5904) 3 > (5904) 6 > (5904) -5.58383798599243 > (5904) 6.24381923675537 > (5904) 3 > (5904) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 21 0 0 0 0 0 0 0 0999 V2000 2.1600 0.5600 0.0000 C 0 0 0 0 0 0 2.1700 -0.4600 0.0000 C 0 0 0 0 0 0 2.1600 -1.4600 0.0000 C 0 0 0 0 0 0 3.2000 -0.4700 0.0000 C 0 0 0 0 0 0 1.1700 -0.4600 0.0000 S 0 0 0 0 0 0 0.3000 -0.9700 0.0000 C 0 0 0 0 0 0 -0.5500 -0.4900 0.0000 C 0 0 0 0 0 0 -1.4500 -1.0000 0.0000 C 0 0 0 0 0 0 -2.3500 -0.4900 0.0000 C 0 0 0 0 0 0 -2.3700 0.5000 0.0000 O 0 0 0 0 0 0 -3.2000 -1.0300 0.0000 O 0 0 0 0 0 0 -1.4300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.5500 -2.5100 0.0000 C 0 0 0 0 0 0 0.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -0.5700 0.5000 0.0000 S 0 0 0 0 0 0 -0.5700 1.5400 0.0000 C 0 0 0 0 0 0 -0.5700 2.5100 0.0000 C 0 0 0 0 0 0 -1.5300 1.5200 0.0000 C 0 0 0 0 0 0 0.3600 1.5400 0.0000 C 0 0 0 0 0 0 0.4700 0.5000 0.0000 O 0 0 0 0 0 0 -1.4900 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 6 14 2 0 7 8 2 0 7 15 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 2 0 12 13 2 0 13 14 1 0 15 16 1 0 15 20 2 0 15 21 2 0 16 17 1 0 16 18 1 0 16 19 1 0 M END > (5905) ST024594 > (5905) C15H22O4S2 > (5905) 330.469268798828 > (5905) > (5905) 74 > (5905) A > (5905) 10 > (5905) MyriaScreenII > (5905) http://myriascreen.com/ > (5905) CC(Sc1c(S(C(C)(C)C)(=O)=O)c(C(=O)O)ccc1)(C)C > (5905) 2-[(tert-butyl)sulfonyl]-3-(tert-butylthio)benzoic acid > (5905) 4 > (5905) 4 > (5905) 4 > (5905) -4.71296310424805 > (5905) 4.63035440444946 > (5905) 4 > (5905) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 0.3000 -0.9600 0.0000 C 0 0 0 0 0 0 1.3000 -0.9600 0.0000 C 0 0 0 0 0 0 1.8000 -0.0900 0.0000 N 0 0 0 0 0 0 2.8100 -0.0900 0.0000 C 0 0 0 0 0 0 3.3000 0.7800 0.0000 C 0 0 0 0 0 0 4.2900 0.8900 0.0000 O 0 0 0 0 0 0 4.5000 1.8700 0.0000 C 0 0 0 0 0 0 3.6300 2.3600 0.0000 C 0 0 0 0 0 0 2.8900 1.6900 0.0000 C 0 0 0 0 0 0 1.8000 -1.8300 0.0000 O 0 0 0 0 0 0 -0.2100 -0.0900 0.0000 C 0 0 0 0 0 0 -1.2100 -0.0900 0.0000 C 0 0 0 0 0 0 -1.7100 -1.0100 0.0000 C 0 0 0 0 0 0 -2.6400 -1.0100 0.0000 C 0 0 0 0 0 0 -3.1000 -0.0700 0.0000 C 0 0 0 0 0 0 -4.0500 -0.0600 0.0000 O 0 0 0 0 0 0 -4.5000 0.8800 0.0000 C 0 0 0 0 0 0 -4.0400 1.7600 0.0000 C 0 0 0 0 0 0 -3.0800 1.7600 0.0000 O 0 0 0 0 0 0 -4.4800 2.7000 0.0000 O 0 0 0 0 0 0 -2.6400 0.8500 0.0000 C 0 0 0 0 0 0 -1.7000 0.8300 0.0000 C 0 0 0 0 0 0 -3.1100 -1.9100 0.0000 O 0 0 0 0 0 0 -4.0600 -1.9000 0.0000 C 0 0 0 0 0 0 -0.2100 -1.8300 0.0000 C 0 0 0 0 0 0 -0.7100 -2.7000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 25 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 9 2 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 1 0 12 13 2 0 12 22 1 0 13 14 1 0 14 15 2 0 14 23 1 0 15 16 1 0 15 21 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 21 22 2 0 23 24 1 0 25 26 3 0 M END > (5906) ST024633 > (5906) C18H16N2O6 > (5906) 356.334930419922 > (5906) > (5906) 74 > (5906) B > (5906) 10 > (5906) MyriaScreenII > (5906) http://myriascreen.com/ > (5906) C(/C(NCc1occc1)=O)(=C\c1cc(OC)c(cc1)OCC(=O)O)C#N > (5906) 2-(4-{(1E)-2-cyano-2-[N-(2-furylmethyl)carbamoyl]vinyl}-2-methoxyphenoxy)aceti c acid > (5906) 8 > (5906) 4 > (5906) 9 > (5906) -3.97535419464111 > (5906) 2.34767198562622 > (5906) 6 > (5906) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 2.0100 -1.3200 0.0000 C 0 0 0 0 0 0 2.9200 -0.8000 0.0000 C 0 0 0 0 0 0 2.9200 0.2500 0.0000 N 0 0 0 0 0 0 3.8300 0.7800 0.0000 C 0 0 0 0 0 0 3.8300 1.8200 0.0000 C 0 0 0 0 0 0 4.6700 2.4300 0.0000 O 0 0 0 0 0 0 4.3300 3.4200 0.0000 C 0 0 0 0 0 0 3.3000 3.4200 0.0000 C 0 0 0 0 0 0 2.9800 2.4300 0.0000 C 0 0 0 0 0 0 3.8300 -1.3200 0.0000 O 0 0 0 0 0 0 1.1100 -0.8000 0.0000 C 0 0 0 0 0 0 0.1900 -1.3200 0.0000 C 0 0 0 0 0 0 -0.7400 -0.9400 0.0000 O 0 0 0 0 0 0 -1.2900 -1.7700 0.0000 C 0 0 0 0 0 0 -1.8200 -1.6000 0.0000 C 0 0 0 0 0 0 -2.0500 -0.7300 0.0000 C 0 0 0 0 0 0 -3.0800 -0.5800 0.0000 C 0 0 0 0 0 0 -3.4600 0.2800 0.0000 C 0 0 0 0 0 0 -2.8200 1.0400 0.0000 O 0 0 0 0 0 0 -4.5200 0.4600 0.0000 O 0 0 0 0 0 0 -3.7200 -1.3000 0.0000 C 0 0 0 0 0 0 -3.3200 -2.1800 0.0000 C 0 0 0 0 0 0 -2.2800 -2.3500 0.0000 C 0 0 0 0 0 0 -4.6700 -1.1600 0.0000 Cl 0 0 0 0 0 0 -0.6700 -2.6300 0.0000 C 0 0 0 0 0 0 0.2300 -2.3700 0.0000 C 0 0 0 0 0 0 2.0100 -2.3700 0.0000 C 0 0 0 0 0 0 2.0100 -3.4200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 27 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 9 2 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 1 0 12 13 1 0 12 26 2 0 13 14 1 0 14 15 1 0 14 25 2 0 15 16 1 0 15 23 2 0 16 17 2 0 17 18 1 0 17 21 1 0 18 19 2 0 18 20 1 0 21 22 2 0 21 24 1 0 22 23 1 0 25 26 1 0 27 28 3 0 M END > (5907) ST024634 > (5907) C20H13ClN2O5 > (5907) 396.786407470703 > (5907) > (5907) 74 > (5907) C > (5907) 10 > (5907) MyriaScreenII > (5907) http://myriascreen.com/ > (5907) C(/C(NCc1occc1)=O)(=C\c1oc(c2cc(C(=O)O)c(cc2)Cl)cc1)C#N > (5907) 5-(5-{(1E)-2-cyano-2-[N-(2-furylmethyl)carbamoyl]vinyl}(2-furyl))-2-chlorobenz oic acid > (5907) 7 > (5907) 4 > (5907) 7 > (5907) -4.92713308334351 > (5907) 4.95885992050171 > (5907) 5 > (5907) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 1.2700 -0.5100 0.0000 S 0 0 0 0 0 0 0.2600 -0.5000 0.0000 N 0 0 0 0 0 0 -0.2400 0.3800 0.0000 C 0 0 0 0 0 0 0.2800 1.2400 0.0000 C 0 0 0 0 0 0 1.2900 1.2300 0.0000 O 0 0 0 0 0 0 -0.2100 2.1200 0.0000 O 0 0 0 0 0 0 -0.2500 -1.3600 0.0000 C 0 0 0 0 0 0 -1.2400 -1.3600 0.0000 C 0 0 0 0 0 0 -1.7500 -2.2200 0.0000 C 0 0 0 0 0 0 -1.2500 -3.0800 0.0000 C 0 0 0 0 0 0 -0.2500 -3.0900 0.0000 C 0 0 0 0 0 0 0.2500 -2.2300 0.0000 C 0 0 0 0 0 0 -1.7600 -3.9400 0.0000 O 0 0 0 0 0 0 -1.2600 -4.8100 0.0000 C 0 0 0 0 0 0 -1.7600 -5.6700 0.0000 C 0 0 0 0 0 0 2.1400 -1.0100 0.0000 C 0 0 0 0 0 0 3.0000 -0.4900 0.0000 C 0 0 0 0 0 0 3.8700 -0.9800 0.0000 C 0 0 0 0 0 0 3.8900 -1.9700 0.0000 C 0 0 0 0 0 0 3.0200 -2.4900 0.0000 C 0 0 0 0 0 0 2.1600 -2.0000 0.0000 C 0 0 0 0 0 0 4.7600 -2.4600 0.0000 Cl 0 0 0 0 0 0 1.2700 0.4800 0.0000 O 0 0 0 0 0 0 0.7700 -1.3700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 23 2 0 1 24 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 M END > (5908) ST024674 > (5908) C16H16ClNO5S > (5908) 369.825469970703 > (5908) > (5908) 74 > (5908) D > (5908) 10 > (5908) MyriaScreenII > (5908) http://myriascreen.com/ > (5908) S(N(CC(=O)O)c1ccc(cc1)OCC)(c1ccc(cc1)Cl)(=O)=O > (5908) 2-{[(4-chlorophenyl)sulfonyl](4-ethoxyphenyl)amino}acetic acid > (5908) 6 > (5908) 4 > (5908) 4 > (5908) -4.28716850280762 > (5908) 2.92962241172791 > (5908) 5 > (5908) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8800 -0.7500 0.0000 S 0 0 0 0 0 0 -0.8600 0.2700 0.0000 N 0 0 0 0 0 0 -1.7300 0.7700 0.0000 C 0 0 0 0 0 0 -2.6000 0.2800 0.0000 C 0 0 0 0 0 0 -3.4600 0.7700 0.0000 C 0 0 0 0 0 0 -4.3300 0.2800 0.0000 Cl 0 0 0 0 0 0 -3.4500 1.7700 0.0000 C 0 0 0 0 0 0 -2.6000 2.2700 0.0000 C 0 0 0 0 0 0 -1.7300 1.7700 0.0000 C 0 0 0 0 0 0 0.0000 0.7600 0.0000 C 0 0 0 0 0 0 0.8600 0.2600 0.0000 C 0 0 0 0 0 0 0.8600 -0.7400 0.0000 C 0 0 0 0 0 0 1.7200 -1.2400 0.0000 C 0 0 0 0 0 0 2.5900 -0.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2600 0.0000 C 0 0 0 0 0 0 3.4500 -2.2700 0.0000 O 0 0 0 0 0 0 4.3300 -0.7600 0.0000 O 0 0 0 0 0 0 2.5900 0.2600 0.0000 C 0 0 0 0 0 0 1.7200 0.7600 0.0000 C 0 0 0 0 0 0 0.1200 -0.7500 0.0000 O 0 0 0 0 0 0 -0.3800 -1.6100 0.0000 O 0 0 0 0 0 0 -1.7400 -1.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 2 0 1 21 2 0 1 22 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 2 0 11 19 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 18 1 0 15 16 2 0 15 17 1 0 18 19 2 0 M END > (5909) ST024678 > (5909) C15H14ClNO4S > (5909) 339.799194335938 > (5909) > (5909) 74 > (5909) E > (5909) 10 > (5909) MyriaScreenII > (5909) http://myriascreen.com/ > (5909) S(N(c1cc(Cl)ccc1)Cc1ccc(C(=O)O)cc1)(=O)(=O)C > (5909) 4-{[(3-chlorophenyl)(methylsulfonyl)amino]methyl}benzoic acid > (5909) 5 > (5909) 4 > (5909) 2 > (5909) -4.3668475151062 > (5909) 3.48047995567322 > (5909) 4 > (5909) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 O 0 0 0 0 0 0 0.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 N 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.7500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 17 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 1 0 M END > (5910) ST024758 > (5910) C13H20N2O2 > (5910) 236.314086914063 > (5910) HCl > (5910) 74 > (5910) F > (5910) 10 > (5910) MyriaScreenII > (5910) http://myriascreen.com/ > (5910) c1(ccc(cc1)C(OCCN(CC)CC)=O)N > (5910) 2-(diethylamino)ethyl 4-aminobenzoate > (5910) 4 > (5910) 4 > (5910) 5 > (5910) -3.78913331031799 > (5910) 2.61887264251709 > (5910) 2 > (5910) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.2100 1.2200 0.0000 C 0 0 0 0 0 0 0.3100 0.3600 0.0000 C 0 0 0 0 0 0 -0.1900 -0.5100 0.0000 C 0 0 0 0 0 0 0.3100 -1.3800 0.0000 C 0 0 0 0 0 0 -0.1500 -2.2500 0.0000 C 0 0 0 0 0 0 0.3000 -3.1100 0.0000 C 0 0 0 0 0 0 -0.3900 -3.8500 0.0000 C 0 0 0 0 0 0 -1.2900 -3.4200 0.0000 C 0 0 0 0 0 0 -1.1400 -2.4200 0.0000 O 0 0 0 0 0 0 1.2900 -1.3500 0.0000 N 0 0 0 0 0 0 1.7800 -0.5100 0.0000 C 0 0 0 0 0 0 1.2900 0.3600 0.0000 C 0 0 0 0 0 0 1.7800 1.2200 0.0000 C 0 0 0 0 0 0 2.7900 1.2200 0.0000 C 0 0 0 0 0 0 3.2800 0.3600 0.0000 C 0 0 0 0 0 0 2.7900 -0.5100 0.0000 C 0 0 0 0 0 0 0.2900 2.1000 0.0000 O 0 0 0 0 0 0 -1.2100 1.2200 0.0000 N 0 0 0 0 0 0 -1.7400 2.1000 0.0000 C 0 0 0 0 0 0 -2.7400 2.1000 0.0000 C 0 0 0 0 0 0 -3.2400 2.9600 0.0000 C 0 0 0 0 0 0 -2.7500 3.8400 0.0000 C 0 0 0 0 0 0 -1.7300 3.8500 0.0000 C 0 0 0 0 0 0 -1.2300 2.9600 0.0000 C 0 0 0 0 0 0 -3.2800 1.2300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 18 1 0 2 3 1 0 2 12 2 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 2 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (5911) ST024828 > (5911) C20H13ClN2O2 > (5911) 348.788208007813 > (5911) > (5911) 74 > (5911) G > (5911) 10 > (5911) MyriaScreenII > (5911) http://myriascreen.com/ > (5911) C(c1cc(c2occc2)nc2c1cccc2)(Nc1c(Cl)cccc1)=O > (5911) N-(2-chlorophenyl)(2-(2-furyl)(4-quinolyl))carboxamide > (5911) 4 > (5911) 4 > (5911) 2 > (5911) -5.05779266357422 > (5911) 5.12015581130981 > (5911) 2 > (5911) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4300 0.4400 0.0000 C 0 0 0 0 0 0 0.3800 0.9000 0.0000 C 0 0 0 0 0 0 1.1900 0.4400 0.0000 C 0 0 0 0 0 0 1.1900 -0.4900 0.0000 C 0 0 0 0 0 0 2.0500 -0.9800 0.0000 N 0 0 0 0 0 0 0.3800 -0.9500 0.0000 O 0 0 0 0 0 0 2.0700 0.9300 0.0000 C 0 0 0 0 0 0 2.9300 1.4300 0.0000 N 0 0 0 0 0 0 0.3800 1.9100 0.0000 C 0 0 0 0 0 0 -0.5000 2.4100 0.0000 C 0 0 0 0 0 0 -0.5000 3.4100 0.0000 C 0 0 0 0 0 0 0.3800 3.9200 0.0000 C 0 0 0 0 0 0 1.2600 3.4100 0.0000 C 0 0 0 0 0 0 1.2600 2.4100 0.0000 C 0 0 0 0 0 0 -1.3500 1.9400 0.0000 N 0 0 0 0 0 0 -1.4200 0.9500 0.0000 O 0 0 0 0 0 0 -2.2600 2.3600 0.0000 O 0 0 0 0 0 0 -2.0700 0.4400 0.0000 C 0 0 0 0 0 0 -2.9300 0.9200 0.0000 C 0 0 0 0 0 0 -2.0700 -0.4900 0.0000 N 0 0 0 0 0 0 -1.2600 -0.9500 0.0000 N 0 0 0 0 0 0 -1.2600 -1.9400 0.0000 C 0 0 0 0 0 0 -2.1200 -2.4300 0.0000 C 0 0 0 0 0 0 -2.1200 -3.4300 0.0000 C 0 0 0 0 0 0 -1.2600 -3.9200 0.0000 C 0 0 0 0 0 0 -0.3900 -3.4300 0.0000 C 0 0 0 0 0 0 -0.3900 -2.4300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 2 0 10 15 1 0 11 12 1 0 11 16 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 18 1 0 19 20 1 0 19 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M CHG 2 16 1 18 -1 M END > (5912) ST024839 > (5912) C20H15N5O3 > (5912) 373.371002197266 > (5912) > (5912) 74 > (5912) H > (5912) 10 > (5912) MyriaScreenII > (5912) http://myriascreen.com/ > (5912) c12c(C(c3c([N+]([O-])=O)cccc3)C(=C(O2)N)C#N)c(C)nn1c1ccccc1 > (5912) 6-amino-3-methyl-4-(2-nitrophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carboni trile > (5912) 8 > (5912) 4 > (5912) 1 > (5912) -4.76770353317261 > (5912) 4.04759168624878 > (5912) 3 > (5912) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 1.1500 -0.9300 0.0000 C 0 0 0 0 0 0 0.6400 -1.8100 0.0000 C 0 0 0 0 0 0 -0.3700 -1.8100 0.0000 N 0 0 0 0 0 0 -0.8600 -0.9300 0.0000 C 0 0 0 0 0 0 -1.8700 -0.9300 0.0000 C 0 0 0 0 0 0 -2.3500 -0.0600 0.0000 C 0 0 0 0 0 0 -3.3700 -0.0600 0.0000 C 0 0 0 0 0 0 -3.8600 -0.9300 0.0000 C 0 0 0 0 0 0 -3.3700 -1.8100 0.0000 C 0 0 0 0 0 0 -2.3500 -1.8100 0.0000 C 0 0 0 0 0 0 -4.8700 -0.9300 0.0000 Cl 0 0 0 0 0 0 -3.8800 0.8200 0.0000 Cl 0 0 0 0 0 0 -0.3700 -0.0600 0.0000 O 0 0 0 0 0 0 1.3300 -2.5300 0.0000 S 0 0 0 0 0 0 2.2100 -2.1200 0.0000 C 0 0 0 0 0 0 2.1200 -1.1500 0.0000 C 0 0 0 0 0 0 2.9400 -0.5400 0.0000 C 0 0 0 0 0 0 3.8500 -0.9700 0.0000 C 0 0 0 0 0 0 3.9300 -1.9600 0.0000 C 0 0 0 0 0 0 4.8700 -2.3600 0.0000 C 0 0 0 0 0 0 3.1200 -2.5400 0.0000 C 0 0 0 0 0 0 0.7300 0.0100 0.0000 C 0 0 0 0 0 0 -0.1700 0.1400 0.0000 O 0 0 0 0 0 0 1.3000 0.8000 0.0000 O 0 0 0 0 0 0 0.9000 1.7300 0.0000 C 0 0 0 0 0 0 -0.0900 1.8100 0.0000 C 0 0 0 0 0 0 1.4800 2.5400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 16 1 0 1 22 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 11 1 0 9 10 2 0 14 15 1 0 15 16 2 0 15 21 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 M END > (5913) ST024854 > (5913) C20H21Cl2NO3S > (5913) 426.363067626953 > (5913) > (5913) 74 > (5913) A > (5913) 11 > (5913) MyriaScreenII > (5913) http://myriascreen.com/ > (5913) c1(c(sc2c1CCC(C)C2)NC(c1cc(Cl)c(cc1)Cl)=O)C(OC(C)C)=O > (5913) methylethyl 2-[(3,4-dichlorophenyl)carbonylamino]-6-methyl-4,5,6,7-tetrahydrob enzo[b]thiophene-3-carboxylate > (5913) 4 > (5913) 3 > (5913) 4 > (5913) -5.91588973999023 > (5913) 7.22079181671143 > (5913) 3 > (5913) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -3.4400 -0.4000 0.0000 C 0 0 0 0 0 0 -2.5300 -0.8000 0.0000 C 0 0 0 0 0 0 -2.6400 -1.8100 0.0000 C 0 0 0 0 0 0 -1.9300 -2.4700 0.0000 C 0 0 0 0 0 0 -3.5900 -2.0000 0.0000 O 0 0 0 0 0 0 -4.1000 -1.1400 0.0000 N 0 0 0 0 0 0 -1.6300 -0.3000 0.0000 C 0 0 0 0 0 0 -0.7800 -0.8000 0.0000 N 0 0 0 0 0 0 0.1000 -0.3000 0.0000 C 0 0 0 0 0 0 0.9700 -0.8000 0.0000 C 0 0 0 0 0 0 1.8500 -0.3000 0.0000 C 0 0 0 0 0 0 2.7200 -0.8000 0.0000 C 0 0 0 0 0 0 3.6000 -0.3000 0.0000 C 0 0 0 0 0 0 4.4500 -0.8000 0.0000 C 0 0 0 0 0 0 5.3300 -0.3000 0.0000 C 0 0 0 0 0 0 5.3500 0.7200 0.0000 C 0 0 0 0 0 0 4.4500 1.2300 0.0000 C 0 0 0 0 0 0 3.6000 0.7200 0.0000 C 0 0 0 0 0 0 -1.4000 0.6300 0.0000 O 0 0 0 0 0 0 -3.7100 0.5600 0.0000 C 0 0 0 0 0 0 -4.6400 0.7900 0.0000 C 0 0 0 0 0 0 -4.9000 1.7600 0.0000 C 0 0 0 0 0 0 -4.2100 2.4700 0.0000 C 0 0 0 0 0 0 -3.2600 2.2100 0.0000 C 0 0 0 0 0 0 -2.9900 1.2500 0.0000 C 0 0 0 0 0 0 -1.9300 1.2600 0.0000 Cl 0 0 0 0 0 0 -5.3500 0.1000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 20 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 5 1 0 5 6 1 0 7 8 1 0 7 19 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 20 21 1 0 20 25 2 0 21 22 2 0 21 27 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 M END > (5914) ST024858 > (5914) C21H20Cl2N2O2 > (5914) 403.307495117188 > (5914) > (5914) 74 > (5914) B > (5914) 11 > (5914) MyriaScreenII > (5914) http://myriascreen.com/ > (5914) c1(c(c(C)on1)C(=O)NCCCCc1ccccc1)c1c(Cl)cccc1Cl > (5914) [3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]-N-(4-phenylbutyl)carboxamide > (5914) 4 > (5914) 3 > (5914) 5 > (5914) -5.62719058990479 > (5914) 6.34575033187866 > (5914) 2 > (5914) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 1.5100 -0.0600 0.0000 C 0 0 0 0 0 0 2.0500 0.7700 0.0000 C 0 0 0 0 0 0 3.0500 0.7500 0.0000 C 0 0 0 0 0 0 3.5600 1.5900 0.0000 C 0 0 0 0 0 0 3.0800 2.4500 0.0000 C 0 0 0 0 0 0 2.1000 2.5100 0.0000 C 0 0 0 0 0 0 1.5700 1.6500 0.0000 C 0 0 0 0 0 0 4.5500 1.5700 0.0000 Br 0 0 0 0 0 0 1.9800 -0.9600 0.0000 O 0 0 0 0 0 0 0.5100 -0.0200 0.0000 N 0 0 0 0 0 0 0.0300 0.8300 0.0000 C 0 0 0 0 0 0 -0.9400 0.8600 0.0000 C 0 0 0 0 0 0 -1.4800 0.0300 0.0000 N 0 0 0 0 0 0 -2.5200 0.0300 0.0000 C 0 0 0 0 0 0 -2.9900 -0.8300 0.0000 C 0 0 0 0 0 0 -2.5000 -1.7200 0.0000 C 0 0 0 0 0 0 -2.9800 -2.5900 0.0000 C 0 0 0 0 0 0 -3.9800 -2.6100 0.0000 C 0 0 0 0 0 0 -4.4900 -1.7500 0.0000 C 0 0 0 0 0 0 -4.0100 -0.8600 0.0000 C 0 0 0 0 0 0 -3.0200 0.8600 0.0000 C 0 0 0 0 0 0 -2.5300 1.7400 0.0000 C 0 0 0 0 0 0 -3.0500 2.6100 0.0000 C 0 0 0 0 0 0 -4.0600 2.5900 0.0000 C 0 0 0 0 0 0 -4.5500 1.7100 0.0000 C 0 0 0 0 0 0 -4.0300 0.8500 0.0000 C 0 0 0 0 0 0 -1.0200 -0.8500 0.0000 C 0 0 0 0 0 0 -0.0100 -0.8800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 10 11 1 0 10 28 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 27 28 1 0 M END > (5915) ST024898 > (5915) C24H23BrN2O > (5915) 435.363494873047 > (5915) > (5915) 74 > (5915) C > (5915) 11 > (5915) MyriaScreenII > (5915) http://myriascreen.com/ > (5915) C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)(c1cc(Br)ccc1)=O > (5915) 4-(diphenylmethyl)piperazinyl 3-bromophenyl ketone > (5915) 3 > (5915) 4 > (5915) 1 > (5915) -5.72250509262085 > (5915) 5.86394119262695 > (5915) 1 > (5915) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.2900 -0.0200 0.0000 C 0 0 0 0 0 0 1.1200 -0.5900 0.0000 S 0 0 0 0 0 0 1.9300 0.0100 0.0000 C 0 0 0 0 0 0 1.6400 0.9300 0.0000 C 0 0 0 0 0 0 0.6300 0.9300 0.0000 C 0 0 0 0 0 0 0.0200 1.7700 0.0000 Cl 0 0 0 0 0 0 2.3000 1.6800 0.0000 C 0 0 0 0 0 0 3.2900 1.4700 0.0000 C 0 0 0 0 0 0 3.6000 0.5400 0.0000 C 0 0 0 0 0 0 4.6100 0.3800 0.0000 N 0 0 0 0 0 0 4.9700 -0.5300 0.0000 O 0 0 0 0 0 0 5.2500 1.1900 0.0000 O 0 0 0 0 0 0 2.9400 -0.1900 0.0000 C 0 0 0 0 0 0 -0.6700 -0.1900 0.0000 C 0 0 0 0 0 0 -1.3300 0.5400 0.0000 N 0 0 0 0 0 0 -2.3300 0.3300 0.0000 C 0 0 0 0 0 0 -2.6400 -0.6000 0.0000 C 0 0 0 0 0 0 -3.6100 -0.8200 0.0000 C 0 0 0 0 0 0 -4.2700 -0.0700 0.0000 C 0 0 0 0 0 0 -3.9600 0.8800 0.0000 C 0 0 0 0 0 0 -2.9900 1.0800 0.0000 C 0 0 0 0 0 0 -5.2500 -0.2700 0.0000 C 0 0 0 0 0 0 -3.9200 -1.7700 0.0000 C 0 0 0 0 0 0 -0.9800 -1.1300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 14 1 0 2 3 1 0 3 4 2 0 3 13 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 10 12 2 0 14 15 1 0 14 24 2 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 18 23 1 0 19 20 2 0 19 22 1 0 20 21 1 0 M CHG 2 10 1 11 -1 M END > (5916) ST024962 > (5916) C17H13ClN2O3S > (5916) 360.820587158203 > (5916) > (5916) 74 > (5916) D > (5916) 11 > (5916) MyriaScreenII > (5916) http://myriascreen.com/ > (5916) c1(sc2cc([N+]([O-])=O)ccc2c1Cl)C(Nc1cc(C)c(cc1)C)=O > (5916) N-(3,4-dimethylphenyl)(3-chloro-6-nitrobenzo[b]thiophen-2-yl)carboxamide > (5916) 5 > (5916) 4 > (5916) 1 > (5916) -5.13318014144897 > (5916) 5.56300449371338 > (5916) 3 > (5916) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8100 -0.9000 0.0000 C 0 0 0 0 0 0 -1.6800 -0.4100 0.0000 C 0 0 0 0 0 0 -2.4200 -1.1000 0.0000 N 0 0 0 0 0 0 -2.0200 -1.9800 0.0000 O 0 0 0 0 0 0 -1.0400 -1.8900 0.0000 N 0 0 0 0 0 0 -1.8000 0.6000 0.0000 N 0 0 0 0 0 0 -2.7400 1.0000 0.0000 C 0 0 0 0 0 0 -2.8600 1.9800 0.0000 O 0 0 0 0 0 0 -3.5200 0.4100 0.0000 C 0 0 0 0 0 0 0.0500 -0.3800 0.0000 N 0 0 0 0 0 0 0.9100 -0.8800 0.0000 C 0 0 0 0 0 0 0.9100 -1.8900 0.0000 O 0 0 0 0 0 0 1.8000 -0.3800 0.0000 C 0 0 0 0 0 0 2.6600 -0.8800 0.0000 C 0 0 0 0 0 0 3.5200 -0.3600 0.0000 C 0 0 0 0 0 0 3.5200 0.6300 0.0000 C 0 0 0 0 0 0 2.6600 1.1200 0.0000 C 0 0 0 0 0 0 1.8000 0.6300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 10 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (5917) ST025056 > (5917) C11H10N4O3 > (5917) 246.225555419922 > (5917) > (5917) 74 > (5917) E > (5917) 11 > (5917) MyriaScreenII > (5917) http://myriascreen.com/ > (5917) c1(c(non1)NC(=O)C)NC(=O)c1ccccc1 > (5917) N-[4-(phenylcarbonylamino)-1,2,5-oxadiazol-3-yl]acetamide > (5917) 7 > (5917) 4 > (5917) 0 > (5917) -2.80221772193909 > (5917) -0.151799604296684 > (5917) 3 > (5917) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -1.7200 0.2600 0.0000 C 0 0 0 0 0 0 -1.7200 1.2600 0.0000 N 0 0 0 0 0 0 -0.8600 1.7600 0.0000 O 0 0 0 0 0 0 -2.5900 1.7600 0.0000 O 0 0 0 0 0 0 -0.8600 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8600 -1.2400 0.0000 C 0 0 0 0 0 0 -1.7200 -1.7400 0.0000 C 0 0 0 0 0 0 -2.5900 -1.2400 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2400 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7400 0.0000 Br 0 0 0 0 0 0 -0.0100 -1.7400 0.0000 Br 0 0 0 0 0 0 -0.0100 0.2600 0.0000 N 0 0 0 0 0 0 0.8600 -0.2400 0.0000 C 0 0 0 0 0 0 1.7200 0.2600 0.0000 O 0 0 0 0 0 0 0.8600 -1.2400 0.0000 C 0 0 0 0 0 0 1.7200 -1.7400 0.0000 O 0 0 0 0 0 0 2.5900 -1.2400 0.0000 C 0 0 0 0 0 0 3.4600 -1.7600 0.0000 O 0 0 0 0 0 0 2.5900 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 2 0 2 3 1 0 2 4 2 0 5 6 2 0 5 12 1 0 6 7 1 0 6 11 1 0 7 8 2 0 8 9 1 0 8 10 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 M CHG 2 2 1 3 -1 M END > (5918) ST025114 > (5918) C10H8Br2N2O5 > (5918) 395.992004394531 > (5918) > (5918) 74 > (5918) F > (5918) 11 > (5918) MyriaScreenII > (5918) http://myriascreen.com/ > (5918) c1([N+]([O-])=O)c(c(cc(c1)Br)Br)NC(=O)COC(=O)C > (5918) [N-(4,6-dibromo-2-nitrophenyl)carbamoyl]methyl acetate > (5918) 7 > (5918) 4 > (5918) 3 > (5918) -3.56954121589661 > (5918) 1.75191688537598 > (5918) 5 > (5918) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 2.2400 -0.7700 0.0000 C 0 0 0 0 0 0 3.1000 -0.2700 0.0000 C 0 0 0 0 0 0 3.1000 0.7300 0.0000 N 0 0 0 0 0 0 3.9700 1.2300 0.0000 C 0 0 0 0 0 0 3.9700 2.2300 0.0000 C 0 0 0 0 0 0 4.7800 2.8200 0.0000 O 0 0 0 0 0 0 4.4600 3.7600 0.0000 C 0 0 0 0 0 0 3.4700 3.7600 0.0000 C 0 0 0 0 0 0 3.1600 2.8200 0.0000 C 0 0 0 0 0 0 3.9700 -0.7700 0.0000 O 0 0 0 0 0 0 1.3600 -0.2700 0.0000 C 0 0 0 0 0 0 0.5000 -0.7700 0.0000 C 0 0 0 0 0 0 -0.4500 -0.3800 0.0000 O 0 0 0 0 0 0 -0.9900 -1.2100 0.0000 C 0 0 0 0 0 0 -1.9600 -1.1200 0.0000 C 0 0 0 0 0 0 -2.3900 -2.0200 0.0000 C 0 0 0 0 0 0 -3.3500 -1.9600 0.0000 C 0 0 0 0 0 0 -3.8100 -2.8400 0.0000 N 0 0 0 0 0 0 -4.7800 -2.7700 0.0000 O 0 0 0 0 0 0 -3.2900 -3.7600 0.0000 O 0 0 0 0 0 0 -3.8600 -1.0500 0.0000 C 0 0 0 0 0 0 -3.4400 -0.1600 0.0000 C 0 0 0 0 0 0 -2.4700 -0.2300 0.0000 C 0 0 0 0 0 0 -2.0400 0.6300 0.0000 C 0 0 0 0 0 0 -0.3800 -2.0800 0.0000 C 0 0 0 0 0 0 0.5300 -1.7900 0.0000 C 0 0 0 0 0 0 2.2400 -1.7800 0.0000 C 0 0 0 0 0 0 2.2400 -2.7800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 27 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 1 0 8 9 1 0 11 12 1 0 12 13 1 0 12 26 2 0 13 14 1 0 14 15 1 0 14 25 2 0 15 16 1 0 15 23 2 0 16 17 2 0 17 18 1 0 17 21 1 0 18 19 1 0 18 20 2 0 21 22 2 0 22 23 1 0 23 24 1 0 25 26 1 0 27 28 3 0 M CHG 2 18 1 19 -1 M END > (5919) ST025126 > (5919) C20H19N3O5 > (5919) 381.388092041016 > (5919) > (5919) 74 > (5919) G > (5919) 11 > (5919) MyriaScreenII > (5919) http://myriascreen.com/ > (5919) C(/C(NCC1OCCC1)=O)(=C\c1oc(c2cc([N+]([O-])=O)ccc2C)cc1)C#N > (5919) (2E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)(2-furyl)]-N-(oxolan-2-ylmethyl)prop -2-enamide > (5919) 8 > (5919) 4 > (5919) 5 > (5919) -4.82820081710815 > (5919) 4.09849786758423 > (5919) 5 > (5919) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 2.7500 -0.0200 0.0000 C 0 0 0 0 0 0 1.7400 -0.0200 0.0000 C 0 0 0 0 0 0 1.2500 0.8400 0.0000 N 0 0 0 0 0 0 0.2700 0.8500 0.0000 C 0 0 0 0 0 0 -0.2400 -0.0200 0.0000 O 0 0 0 0 0 0 -0.2500 1.7300 0.0000 C 0 0 0 0 0 0 -1.2500 1.7300 0.0000 O 0 0 0 0 0 0 -1.7500 0.8600 0.0000 C 0 0 0 0 0 0 -1.2500 -0.0100 0.0000 C 0 0 0 0 0 0 -1.7500 -0.8700 0.0000 C 0 0 0 0 0 0 -2.7500 -0.8700 0.0000 C 0 0 0 0 0 0 -3.2400 -1.7300 0.0000 Br 0 0 0 0 0 0 -3.2600 -0.0100 0.0000 C 0 0 0 0 0 0 -2.7500 0.8600 0.0000 C 0 0 0 0 0 0 1.2600 -0.8800 0.0000 C 0 0 0 0 0 0 3.2300 0.8700 0.0000 O 0 0 0 0 0 0 3.2600 -0.8700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 17 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 M END > (5920) ST025271 > (5920) C11H12BrNO4 > (5920) 302.124633789063 > (5920) > (5920) 74 > (5920) H > (5920) 11 > (5920) MyriaScreenII > (5920) http://myriascreen.com/ > (5920) C(C(NC(=O)COc1ccc(cc1)Br)C)(=O)O > (5920) 2-[2-(4-bromophenoxy)acetylamino]propanoic acid > (5920) 5 > (5920) 4 > (5920) 5 > (5920) -3.23047828674316 > (5920) 1.42162191867828 > (5920) 4 > (5920) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 16 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.4300 0.0000 O 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 0.0000 0.0000 C 0 0 0 0 0 0 0.8300 0.0000 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 1.6600 -1.4300 0.0000 C 0 0 0 0 0 0 2.4800 -0.9600 0.0000 C 0 0 0 0 0 0 2.4800 0.0000 0.0000 N 0 0 0 0 0 0 1.6600 0.4800 0.0000 C 0 0 0 0 0 0 1.6600 1.4300 0.0000 O 0 0 0 0 0 0 -1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -2.4800 0.0000 0.0000 C 0 0 0 0 0 0 -2.4800 -0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 -1.4300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 11 12 2 0 12 13 1 0 13 14 2 0 M END > (5921) L299529 > (5921) C11H7NO2 > (5921) 185.182113647461 > (5921) > (5921) 75 > (5921) A > (5921) 2 > (5921) MyriaScreenII > (5921) http://myriascreen.com/ > (5921) o1c2c(c3c1cc[nH]c3=O)cccc2 > (5921) 2-hydrobenzo[b]pyridino[3,4-d]furan-1-one > (5921) 3 > (5921) 4 > (5921) 0 > (5921) -3.42399501800537 > (5921) 2.18734169006348 > (5921) 2 > (5921) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.9100 0.4800 0.0000 N 0 0 0 0 0 0 -2.9100 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 N 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 1.9200 0.0000 O 0 0 0 0 0 0 -0.4200 0.9600 0.0000 N 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 -0.4800 0.0000 N 0 0 0 0 0 0 1.2500 0.9600 0.0000 S 0 0 0 0 0 0 2.0800 0.4800 0.0000 C 0 0 0 0 0 0 2.9100 0.9600 0.0000 C 0 0 0 0 0 0 3.7400 0.4800 0.0000 N 0 0 0 0 0 0 -2.0800 -1.9200 0.0000 C 0 0 0 0 0 0 -3.7400 -0.9600 0.0000 O 0 0 0 0 0 0 -3.7400 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 3 15 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 3 0 M END > (5922) L299715 > (5922) C9H9N5O2S > (5922) 251.268966674805 > (5922) > (5922) 75 > (5922) B > (5922) 2 > (5922) MyriaScreenII > (5922) http://myriascreen.com/ > (5922) n1(c(n(c2c(c1=O)[nH]c(n2)SCC#N)C)=O)C > (5922) 2-(1,3-dimethyl-2,6-dioxo-1,3,7-trihydropurin-8-ylthio)ethanenitrile > (5922) 7 > (5922) 4 > (5922) 2 > (5922) -2.83938145637512 > (5922) -0.404454469680786 > (5922) 2 > (5922) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.9300 0.2400 0.0000 N 0 0 0 0 0 0 -2.9300 -0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 -1.2100 0.0000 N 0 0 0 0 0 0 -1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 1.6900 0.0000 O 0 0 0 0 0 0 -0.4200 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 1.6900 0.0000 C 0 0 0 0 0 0 0.4200 2.1800 0.0000 C 0 0 0 0 0 0 1.2600 1.6900 0.0000 C 0 0 0 0 0 0 2.1000 2.1800 0.0000 C 0 0 0 0 0 0 2.9300 1.6900 0.0000 C 0 0 0 0 0 0 3.7700 2.1800 0.0000 C 0 0 0 0 0 0 2.9300 0.7300 0.0000 O 0 0 0 0 0 0 -2.1000 -2.1800 0.0000 C 0 0 0 0 0 0 -3.7700 -1.2100 0.0000 O 0 0 0 0 0 0 -3.7700 0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 M END > (5923) L299782 > (5923) C14H20N4O3 > (5923) 292.337951660156 > (5923) > (5923) 75 > (5923) C > (5923) 2 > (5923) MyriaScreenII > (5923) http://myriascreen.com/ > (5923) n1(c(n(c2c(c1=O)n(c(n2)C)CCCCC(C)=O)C)=O)C > (5923) 1,3,8-trimethyl-7-(5-oxohexyl)-1,3,7-trihydropurine-2,6-dione > (5923) 7 > (5923) 4 > (5923) 5 > (5923) -3.70126986503601 > (5923) 1.08879351615906 > (5923) 3 > (5923) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.4900 0.4800 0.0000 N 0 0 0 0 0 0 -2.4900 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 N 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 1.9200 0.0000 O 0 0 0 0 0 0 0.0000 0.9600 0.0000 N 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 -0.4800 0.0000 N 0 0 0 0 0 0 1.6600 0.9600 0.0000 C 0 0 0 0 0 0 2.4900 0.4800 0.0000 S 0 0 0 0 0 0 3.3200 0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 -1.9200 0.0000 C 0 0 0 0 0 0 -3.3200 -0.9600 0.0000 O 0 0 0 0 0 0 -3.3200 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 16 1 0 2 3 1 0 2 15 2 0 3 4 1 0 3 14 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 M END > (5924) L299839 > (5924) C9H12N4O2S > (5924) 240.286041259766 > (5924) > (5924) 75 > (5924) D > (5924) 2 > (5924) MyriaScreenII > (5924) http://myriascreen.com/ > (5924) n1(c(n(c2c(c1=O)[nH]c(n2)CSC)C)=O)C > (5924) 1,3-dimethyl-8-(methylthiomethyl)-1,3,7-trihydropurine-2,6-dione > (5924) 6 > (5924) 4 > (5924) 2 > (5924) -3.06320023536682 > (5924) 0.321742862462997 > (5924) 2 > (5924) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.9200 0.4800 0.0000 N 0 0 0 0 0 0 -2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 N 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 1.9300 0.0000 O 0 0 0 0 0 0 -0.4200 0.9600 0.0000 N 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 -0.4800 0.0000 N 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 2.0800 0.4800 0.0000 C 0 0 0 0 0 0 2.9200 0.9600 0.0000 C 0 0 0 0 0 0 3.7500 0.4800 0.0000 O 0 0 0 0 0 0 -0.4200 1.9300 0.0000 C 0 0 0 0 0 0 -2.0800 -1.9300 0.0000 C 0 0 0 0 0 0 -3.7500 -0.9600 0.0000 O 0 0 0 0 0 0 -3.7500 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 3 16 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 11 1 0 11 12 3 0 12 13 1 0 13 14 1 0 M END > (5925) L299936 > (5925) C11H12N4O3 > (5925) 248.241439819336 > (5925) > (5925) 75 > (5925) E > (5925) 2 > (5925) MyriaScreenII > (5925) http://myriascreen.com/ > (5925) n1(c(n(c2c(c1=O)n(c(n2)C#CCO)C)C)=O)C > (5925) 8-(3-hydroxyprop-1-ynyl)-1,3,7-trimethyl-1,3,7-trihydropurine-2,6-dione > (5925) 7 > (5925) 4 > (5925) 1 > (5925) -2.8772566318512 > (5925) -0.426254212856293 > (5925) 3 > (5925) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -4.3100 -0.2600 0.0000 C 0 0 0 0 0 0 -4.3100 -1.2600 0.0000 C 0 0 0 0 0 0 -3.4500 -1.7600 0.0000 C 0 0 0 0 0 0 -2.5800 -1.2600 0.0000 C 0 0 0 0 0 0 -2.5800 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4500 0.2400 0.0000 C 0 0 0 0 0 0 -1.7200 0.2500 0.0000 C 0 0 0 0 0 0 -0.8500 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7100 -1.7600 0.0000 C 0 0 0 0 0 0 -1.7200 1.2500 0.0000 C 0 0 0 0 0 0 -0.8600 1.7500 0.0000 C 0 0 0 0 0 0 0.0100 1.2600 0.0000 N 0 0 0 0 0 0 0.8700 1.7600 0.0000 C 0 0 0 0 0 0 1.7400 1.2700 0.0000 C 0 0 0 0 0 0 1.7400 0.2700 0.0000 C 0 0 0 0 0 0 0.8600 -0.2200 0.0000 C 0 0 0 0 0 0 0.8500 -1.2200 0.0000 C 0 0 0 0 0 0 1.7200 -1.7300 0.0000 C 0 0 0 0 0 0 2.5900 -1.2300 0.0000 C 0 0 0 0 0 0 2.5900 -0.2300 0.0000 C 0 0 0 0 0 0 3.4600 0.2600 0.0000 C 0 0 0 0 0 0 4.3100 -0.2400 0.0000 C 0 0 0 0 0 0 4.3100 -1.2400 0.0000 C 0 0 0 0 0 0 3.4400 -1.7400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (5926) L300322 > (5926) C24H23N > (5926) 325.453369140625 > (5926) > (5926) 75 > (5926) F > (5926) 2 > (5926) MyriaScreenII > (5926) http://myriascreen.com/ > (5926) c1ccc2c(c1)c(ccc2)CCNCCc1cccc2c1cccc2 > (5926) bis(2-naphthylethyl)amine > (5926) 1 > (5926) 3 > (5926) 6 > (5926) -5.80375242233276 > (5926) 6.82523822784424 > (5926) 0 > (5926) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.9900 0.0000 C 0 0 0 0 0 0 -2.6000 -2.5000 0.0000 F 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.8600 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.5900 0.5000 0.0000 N 0 0 0 0 0 0 2.5900 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 O 0 0 0 0 0 0 0.8700 2.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 8 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 14 15 1 0 14 16 2 0 M END > (5927) L300365 > (5927) C11H7FN2O2 > (5927) 218.187255859375 > (5927) > (5927) 75 > (5927) G > (5927) 2 > (5927) MyriaScreenII > (5927) http://myriascreen.com/ > (5927) c1(ccc(cc1)F)c1ncnc(c1)C(O)=O > (5927) 6-(4-fluorophenyl)pyrimidine-4-carboxylic acid > (5927) 4 > (5927) 4 > (5927) 2 > (5927) -3.13527321815491 > (5927) 1.36017978191376 > (5927) 2 > (5927) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 S 0 0 0 0 0 0 2.1700 0.2500 0.0000 N 0 0 0 0 0 0 1.3000 -1.2500 0.0000 O 0 0 0 0 0 0 1.3000 0.7500 0.0000 O 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 F 0 0 0 0 0 0 0.4300 -1.7500 0.0000 F 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 F 0 0 0 0 0 0 -2.1700 1.7500 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 9 2 0 7 10 2 0 11 12 1 0 11 13 1 0 11 14 1 0 M END > (5928) L301078 > (5928) C7H5BrF3NO2S > (5928) 304.087463378906 > (5928) > (5928) 75 > (5928) H > (5928) 2 > (5928) MyriaScreenII > (5928) http://myriascreen.com/ > (5928) c1(cc(c(cc1)S(N)(=O)=O)C(F)(F)F)Br > (5928) 4-bromo-2-(trifluoromethyl)benzenesulfonamide > (5928) 3 > (5928) 4 > (5928) 1 > (5928) -3.25734996795654 > (5928) 1.91148197650909 > (5928) 2 > (5928) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 22 0 0 0 0 0 0 0 0999 V2000 0.4100 -1.6400 0.0000 C 0 0 0 0 0 0 0.4100 -2.5800 0.0000 C 0 0 0 0 0 0 1.2200 -3.0500 0.0000 N 0 0 0 0 0 0 2.0300 -2.5800 0.0000 C 0 0 0 0 0 0 2.0300 -1.6400 0.0000 N 0 0 0 0 0 0 -0.4100 -3.0500 0.0000 C 0 0 0 0 0 0 -1.2200 -2.5800 0.0000 C 0 0 0 0 0 0 -1.2200 -1.6400 0.0000 C 0 0 0 0 0 0 -0.4100 -1.1700 0.0000 C 0 0 0 0 0 0 -0.4100 -0.2300 0.0000 C 0 0 0 0 0 0 -1.2200 0.2300 0.0000 C 0 0 0 0 0 0 -2.0300 -0.2300 0.0000 C 0 0 0 0 0 0 -2.0300 -1.1700 0.0000 N 0 0 0 0 0 0 -1.2200 1.1700 0.0000 C 0 0 0 0 0 0 -0.4100 1.6400 0.0000 N 0 0 0 0 0 0 -0.4100 2.5800 0.0000 N 0 0 0 0 0 0 -1.2200 3.0500 0.0000 N 0 0 0 0 0 0 -2.0300 2.5800 0.0000 N 0 0 0 0 0 0 0.4100 0.2300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 1 0 10 19 2 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 1 0 17 18 2 0 M END > (5929) L305847 > (5929) C11H7N7O > (5929) 253.223159790039 > (5929) > (5929) 75 > (5929) A > (5929) 3 > (5929) MyriaScreenII > (5929) http://myriascreen.com/ > (5929) c12c([nH]cn2)ccc2c1c(c(c[nH]2)c1n[nH]nn1)=O > (5929) 8-(2H-1,2,3,4-tetraazol-5-yl)-6-hydroimidazo[4,5-f]quinolin-9-one > (5929) 8 > (5929) 4 > (5929) 0 > (5929) -2.59755921363831 > (5929) -0.757987916469574 > (5929) 1 > (5929) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.6600 0.2400 0.0000 N 0 0 0 0 0 0 -1.6600 -0.7200 0.0000 C 0 0 0 0 0 0 -0.8300 -1.2000 0.0000 N 0 0 0 0 0 0 0.0000 -0.7200 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 0.7200 0.0000 C 0 0 0 0 0 0 -0.8300 1.6700 0.0000 O 0 0 0 0 0 0 0.8300 0.7200 0.0000 N 0 0 0 0 0 0 1.6600 0.2400 0.0000 C 0 0 0 0 0 0 1.6600 -0.7200 0.0000 N 0 0 0 0 0 0 0.8300 1.6700 0.0000 C 0 0 0 0 0 0 1.6600 2.1500 0.0000 C 0 0 0 0 0 0 2.4800 1.6700 0.0000 C 0 0 0 0 0 0 -0.8300 -2.1500 0.0000 C 0 0 0 0 0 0 -2.4800 -1.2000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 15 2 0 3 4 1 0 3 14 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 1 0 M END > (5930) L305979 > (5930) C9H12N4O2 > (5930) 208.22004699707 > (5930) > (5930) 75 > (5930) B > (5930) 3 > (5930) MyriaScreenII > (5930) http://myriascreen.com/ > (5930) [nH]1c(n(c2c(c1=O)n(cn2)CCC)C)=O > (5930) 3-methyl-7-propyl-1,3,7-trihydropurine-2,6-dione > (5930) 6 > (5930) 4 > (5930) 2 > (5930) -3.00211453437805 > (5930) 0.504778563976288 > (5930) 2 > (5930) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.8400 0.4800 0.0000 O 0 0 0 0 0 0 0.0000 0.9600 0.0000 C 0 0 0 0 0 0 0.0000 1.9200 0.0000 C 0 0 0 0 0 0 1.6700 1.9200 0.0000 C 0 0 0 0 0 0 1.6600 0.9600 0.0000 C 0 0 0 0 0 0 2.4900 0.4800 0.0000 C 0 0 0 0 0 0 3.3300 0.9600 0.0000 N 0 0 0 0 0 0 4.1600 0.4800 0.0000 O 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 0.9600 0.0000 C 0 0 0 0 0 0 -2.4900 0.4800 0.0000 C 0 0 0 0 0 0 -2.4900 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3300 -0.9600 0.0000 N 0 0 0 0 0 0 -4.1600 -0.4800 0.0000 O 0 0 0 0 0 0 -3.3300 -1.9200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 2 0 15 17 1 0 M CHG 2 15 1 17 -1 M END > (5931) L306649 > (5931) C11H8N2O4 > (5931) 232.195602416992 > (5931) > (5931) 75 > (5931) C > (5931) 3 > (5931) MyriaScreenII > (5931) http://myriascreen.com/ > (5931) o1c(ccc1/C=N\O)c1ccc(cc1)[N+](=O)[O-] > (5931) (hydroxyimino)[5-(4-nitrophenyl)(2-furyl)]methane > (5931) 6 > (5931) 4 > (5931) 2 > (5931) -3.65093779563904 > (5931) 2.79602837562561 > (5931) 4 > (5931) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.6700 -0.4800 0.0000 S 0 0 0 0 0 0 -0.8400 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 N 0 0 0 0 0 0 0.8400 0.0000 0.0000 C 0 0 0 0 0 0 0.8400 0.9600 0.0000 C 0 0 0 0 0 0 -0.8400 0.9600 0.0000 C 0 0 0 0 0 0 1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 2.5100 0.0000 0.0000 C 0 0 0 0 0 0 3.3400 -0.4800 0.0000 C 0 0 0 0 0 0 4.1800 0.0000 0.0000 N 0 0 0 0 0 0 2.5100 0.9600 0.0000 C 0 0 0 0 0 0 3.3400 1.4500 0.0000 N 0 0 0 0 0 0 0.0000 -1.4500 0.0000 C 0 0 0 0 0 0 -2.5100 0.0000 0.0000 C 0 0 0 0 0 0 -2.5100 0.9600 0.0000 C 0 0 0 0 0 0 -3.3400 1.4500 0.0000 C 0 0 0 0 0 0 -4.1800 0.9600 0.0000 C 0 0 0 0 0 0 -4.1800 0.0000 0.0000 C 0 0 0 0 0 0 -3.3400 -0.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 1 0 2 3 1 0 2 6 2 0 3 4 1 0 3 13 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 3 0 11 12 3 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (5932) L306819 > (5932) C15H11N3S > (5932) 265.338562011719 > (5932) > (5932) 75 > (5932) D > (5932) 3 > (5932) MyriaScreenII > (5932) http://myriascreen.com/ > (5932) S(c1n(c(cc1)/C=C(\C#N)C#N)C)c1ccccc1 > (5932) [(1-methyl-5-phenylthiopyrrol-2-yl)methylene]methane-1,1-dicarbonitrile > (5932) 3 > (5932) 4 > (5932) 2 > (5932) -4.43998527526855 > (5932) 3.99583458900452 > (5932) 0 > (5932) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.9000 0.4800 0.0000 C 0 0 0 0 0 0 0.9000 -0.4800 0.0000 C 0 0 0 0 0 0 1.7300 -0.9600 0.0000 O 0 0 0 0 0 0 2.5700 -0.4800 0.0000 C 0 0 0 0 0 0 2.5700 0.4800 0.0000 O 0 0 0 0 0 0 1.7300 0.9600 0.0000 C 0 0 0 0 0 0 1.7300 1.9300 0.0000 O 0 0 0 0 0 0 3.4000 -0.9600 0.0000 C 0 0 0 0 0 0 3.4000 0.0000 0.0000 C 0 0 0 0 0 0 0.0600 -0.9600 0.0000 O 0 0 0 0 0 0 0.0600 0.9600 0.0000 C 0 0 0 0 0 0 -0.7700 0.4800 0.0000 C 0 0 0 0 0 0 -1.6000 0.9600 0.0000 C 0 0 0 0 0 0 -2.4400 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6000 -0.9600 0.0000 C 0 0 0 0 0 0 -0.7700 -0.4800 0.0000 O 0 0 0 0 0 0 -1.6000 -1.9300 0.0000 Br 0 0 0 0 0 0 -3.4000 -0.4800 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 11 2 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 1 0 4 8 1 0 4 9 1 0 5 6 1 0 6 7 2 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 15 17 1 0 M END > (5933) L307335 > (5933) C11H8Br2O5 > (5933) 379.989532470703 > (5933) > (5933) 75 > (5933) E > (5933) 3 > (5933) MyriaScreenII > (5933) http://myriascreen.com/ > (5933) C1(/C(OC(OC1=O)(C)C)=O)=C/c1cc(c(o1)Br)Br > (5933) 5-[(4,5-dibromo(2-furyl))methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione > (5933) 5 > (5933) 4 > (5933) 1 > (5933) -4.05583953857422 > (5933) 3.19844889640808 > (5933) 5 > (5933) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 13 0 0 0 0 0 0 0 0999 V2000 -0.8600 -0.2300 0.0000 O 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 1.1900 0.0000 C 0 0 0 0 0 0 -0.0400 1.1900 0.0000 C 0 0 0 0 0 0 -0.0500 0.2400 0.0000 C 0 0 0 0 0 0 0.7700 -0.2400 0.0000 C 0 0 0 0 0 0 1.5900 0.2400 0.0000 S 0 0 0 0 0 0 2.4100 -0.2400 0.0000 C 0 0 0 0 0 0 3.2300 0.2300 0.0000 N 0 0 0 0 0 0 2.4100 -1.1900 0.0000 N 0 0 0 0 0 0 -2.5000 -0.2300 0.0000 N 0 0 0 0 0 0 -3.3200 0.2400 0.0000 O 0 0 0 0 0 0 -2.5000 -1.1800 0.0000 O 0 0 0 0 0 0 3.3200 -0.6700 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 11 12 2 0 11 13 1 0 M CHG 2 11 1 13 -1 M END > (5934) L307378 > (5934) C6H8BrN3O3S > (5934) 282.117950439453 > (5934) > (5934) 75 > (5934) F > (5934) 3 > (5934) MyriaScreenII > (5934) http://myriascreen.com/ > (5934) o1c(ccc1CSC(N)=N)[N+](=O)[O-].Br > (5934) [(5-nitro(2-furyl))methyl]thiocarboxamidine, bromide > (5934) 6 > (5934) 4 > (5934) 3 > (5934) -3.13010358810425 > (5934) 1.60184264183044 > (5934) 3 > (5934) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -5.4900 -1.4600 0.0000 C 0 0 0 0 0 0 -5.4900 -2.4400 0.0000 C 0 0 0 0 0 0 -4.6500 -2.9300 0.0000 C 0 0 0 0 0 0 -3.8000 -2.4400 0.0000 C 0 0 0 0 0 0 -3.8000 -1.4600 0.0000 C 0 0 0 0 0 0 -4.6500 -0.9800 0.0000 C 0 0 0 0 0 0 -2.9600 -0.9800 0.0000 N 0 0 0 0 0 0 -2.1100 -1.4600 0.0000 C 0 0 0 0 0 0 -1.2700 -0.9800 0.0000 C 0 0 0 0 0 0 -1.2700 0.0000 0.0000 N 0 0 0 0 0 0 -2.1100 0.4900 0.0000 C 0 0 0 0 0 0 -2.9600 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 C 0 0 0 0 0 0 1.2700 0.4900 0.0000 C 0 0 0 0 0 0 1.2700 1.4600 0.0000 C 0 0 0 0 0 0 0.4200 1.9500 0.0000 C 0 0 0 0 0 0 -0.4200 1.4600 0.0000 C 0 0 0 0 0 0 0.4200 2.9300 0.0000 O 0 0 0 0 0 0 2.1100 1.9500 0.0000 N 0 0 0 0 0 0 2.9600 1.4600 0.0000 C 0 0 0 0 0 0 2.9600 0.4900 0.0000 C 0 0 0 0 0 0 3.8000 0.0000 0.0000 C 0 0 0 0 0 0 4.6500 0.4900 0.0000 C 0 0 0 0 0 0 4.6500 1.4600 0.0000 C 0 0 0 0 0 0 3.8000 1.9500 0.0000 C 0 0 0 0 0 0 5.4900 0.0000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 15 19 1 0 16 17 1 0 16 18 2 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 M END > (5935) L307408 > (5935) C21H22ClN3O > (5935) 367.877990722656 > (5935) > (5935) 75 > (5935) G > (5935) 3 > (5935) MyriaScreenII > (5935) http://myriascreen.com/ > (5935) c1cccc(c1)N1CCN(CC1)C1CC(C(=C1)Nc1ccc(cc1)Cl)=O > (5935) 2-[(4-chlorophenyl)amino]-4-(4-phenylpiperazinyl)cyclopent-2-en-1-one > (5935) 4 > (5935) 4 > (5935) 0 > (5935) -4.81361722946167 > (5935) 3.72852253913879 > (5935) 1 > (5935) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.0800 0.4800 0.0000 N 0 0 0 0 0 0 -2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.9600 0.0000 C 0 0 0 0 0 0 -1.2500 1.9200 0.0000 O 0 0 0 0 0 0 1.2500 0.4800 0.0000 N 0 0 0 0 0 0 1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 0.4200 -1.9200 0.0000 C 0 0 0 0 0 0 2.0800 -0.9600 0.0000 N 0 0 0 0 0 0 2.9100 -0.4800 0.0000 O 0 0 0 0 0 0 2.0800 -1.9200 0.0000 O 0 0 0 0 0 0 -1.2500 -1.9200 0.0000 C 0 0 0 0 0 0 -2.9100 -0.9600 0.0000 O 0 0 0 0 0 0 -2.9100 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 3 15 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 2 0 12 14 1 0 M CHG 2 12 1 14 -1 M END > (5936) L307505 > (5936) C8H9N5O4 > (5936) 239.190765380859 > (5936) > (5936) 75 > (5936) H > (5936) 3 > (5936) MyriaScreenII > (5936) http://myriascreen.com/ > (5936) n1(c(n(c2c(c1=O)nc(n2C)[N+](=O)[O-])C)=O)C > (5936) 1,3,9-trimethyl-8-nitro-1,3-dihydropurine-2,6-dione > (5936) 9 > (5936) 4 > (5936) 0 > (5936) -2.86592149734497 > (5936) -0.214938327670097 > (5936) 4 > (5936) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.6600 0.4800 0.0000 N 0 0 0 0 0 0 -1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 N 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 1.9100 0.0000 O 0 0 0 0 0 0 1.6600 0.4800 0.0000 N 0 0 0 0 0 0 1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 N 0 0 0 0 0 0 0.8300 -1.9100 0.0000 C 0 0 0 0 0 0 2.4800 -0.9600 0.0000 Br 0 0 0 0 0 0 -0.8300 -1.9100 0.0000 C 0 0 0 0 0 0 -2.4800 -0.9600 0.0000 O 0 0 0 0 0 0 -2.4800 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 1 0 3 13 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 1 0 M END > (5937) L307599 > (5937) C8H9BrN4O2 > (5937) 273.089233398438 > (5937) > (5937) 75 > (5937) A > (5937) 4 > (5937) MyriaScreenII > (5937) http://myriascreen.com/ > (5937) n1(c(n(c2c(c1=O)nc(n2C)Br)C)=O)C > (5937) 8-bromo-1,3,9-trimethyl-1,3-dihydropurine-2,6-dione > (5937) 6 > (5937) 4 > (5937) 0 > (5937) -3.12200927734375 > (5937) 0.535872876644135 > (5937) 2 > (5937) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.7700 -0.2300 0.0000 S 0 0 0 0 0 0 -3.5700 0.2300 0.0000 N 0 0 0 0 0 0 -3.5700 1.1500 0.0000 N 0 0 0 0 0 0 -1.9800 1.1500 0.0000 C 0 0 0 0 0 0 -1.9900 0.2300 0.0000 C 0 0 0 0 0 0 -1.1900 -0.2300 0.0000 N 0 0 0 0 0 0 -0.4000 0.2300 0.0000 C 0 0 0 0 0 0 0.3900 -0.2300 0.0000 C 0 0 0 0 0 0 1.1900 0.2300 0.0000 O 0 0 0 0 0 0 1.9800 -0.2300 0.0000 C 0 0 0 0 0 0 1.9800 -1.1500 0.0000 C 0 0 0 0 0 0 0.3900 -1.1500 0.0000 C 0 0 0 0 0 0 2.7700 0.2300 0.0000 N 0 0 0 0 0 0 3.5700 -0.2300 0.0000 O 0 0 0 0 0 0 2.7700 1.1400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 13 15 2 0 M CHG 2 13 1 14 -1 M END > (5938) L307645 > (5938) C7H6N4O3S > (5938) 226.215805053711 > (5938) > (5938) 75 > (5938) B > (5938) 4 > (5938) MyriaScreenII > (5938) http://myriascreen.com/ > (5938) s1nncc1NCc1oc(cc1)[N+]([O-])=O > (5938) [(5-nitro(2-furyl))methyl]-1,2,3-thiadiazol-5-ylamine > (5938) 7 > (5938) 4 > (5938) 2 > (5938) -3.15408563613892 > (5938) 1.47164213657379 > (5938) 3 > (5938) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.9000 0.4800 0.0000 S 0 0 0 0 0 0 -3.7300 0.9600 0.0000 N 0 0 0 0 0 0 -3.7300 1.9200 0.0000 N 0 0 0 0 0 0 -2.0700 1.9200 0.0000 C 0 0 0 0 0 0 -2.0800 0.9600 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 N 0 0 0 0 0 0 -0.4200 0.9600 0.0000 C 0 0 0 0 0 0 0.4100 0.4800 0.0000 C 0 0 0 0 0 0 0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 1.2400 -0.9600 0.0000 C 0 0 0 0 0 0 2.0700 -0.4800 0.0000 C 0 0 0 0 0 0 2.9000 -0.9600 0.0000 N 0 0 0 0 0 0 3.7300 -0.4800 0.0000 O 0 0 0 0 0 0 2.9000 -1.9200 0.0000 O 0 0 0 0 0 0 2.0700 0.4800 0.0000 C 0 0 0 0 0 0 1.2400 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 16 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 15 1 0 12 13 1 0 12 14 2 0 15 16 2 0 M CHG 2 12 1 13 -1 M END > (5939) L307653 > (5939) C9H8N4O2S > (5939) 236.254272460938 > (5939) > (5939) 75 > (5939) C > (5939) 4 > (5939) MyriaScreenII > (5939) http://myriascreen.com/ > (5939) s1nncc1NCc1ccc([N+]([O-])=O)cc1 > (5939) [(4-nitrophenyl)methyl]-1,2,3-thiadiazol-5-ylamine > (5939) 6 > (5939) 4 > (5939) 1 > (5939) -3.51081681251526 > (5939) 2.22397351264954 > (5939) 2 > (5939) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 O 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 O 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 N 0 0 0 0 0 0 4.3300 -1.7500 0.0000 O 0 0 0 0 0 0 -0.8700 0.2500 0.0000 O 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 2 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (5940) L307718 > (5940) C13H11NO4 > (5940) 245.234680175781 > (5940) > (5940) 75 > (5940) D > (5940) 4 > (5940) MyriaScreenII > (5940) http://myriascreen.com/ > (5940) c1(coc(cc1=O)/C=N\O)OCc1ccccc1 > (5940) 2-((hydroxyimino)methyl)-5-(phenylmethoxy)pyran-4-one > (5940) 5 > (5940) 4 > (5940) 4 > (5940) -3.24712085723877 > (5940) 1.04231798648834 > (5940) 4 > (5940) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 O 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 O 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 O 0 0 0 0 0 0 -0.4300 0.2500 0.0000 O 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (5941) L307750 > (5941) C13H12O4 > (5941) 232.235885620117 > (5941) > (5941) 75 > (5941) E > (5941) 4 > (5941) MyriaScreenII > (5941) http://myriascreen.com/ > (5941) c1(coc(cc1=O)CO)OCc1ccccc1 > (5941) 2-(hydroxymethyl)-5-(phenylmethoxy)pyran-4-one > (5941) 4 > (5941) 4 > (5941) 4 > (5941) -3.11795330047607 > (5941) 0.634169697761536 > (5941) 4 > (5941) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 16 0 0 0 0 0 0 0 0999 V2000 0.4000 1.6000 0.0000 C 0 0 0 0 0 0 1.1900 1.1500 0.0000 C 0 0 0 0 0 0 1.1900 0.2300 0.0000 C 0 0 0 0 0 0 0.4000 -0.2300 0.0000 C 0 0 0 0 0 0 -0.4000 0.2300 0.0000 C 0 0 0 0 0 0 -0.4000 1.1500 0.0000 C 0 0 0 0 0 0 -1.1900 -0.2300 0.0000 C 0 0 0 0 0 0 -2.7800 -0.2300 0.0000 N 0 0 0 0 0 0 -2.7800 -1.1500 0.0000 N 0 0 0 0 0 0 -1.9800 -1.6000 0.0000 N 0 0 0 0 0 0 -1.1900 -1.1500 0.0000 N 0 0 0 0 0 0 1.9800 -0.2300 0.0000 O 0 0 0 0 0 0 2.7800 0.2300 0.0000 C 0 0 0 0 0 0 2.7800 1.1500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 14 1 0 3 4 1 0 3 12 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 11 2 0 8 9 2 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 M END > (5942) L307831 > (5942) C8H6N4O2 > (5942) 190.161407470703 > (5942) > (5942) 75 > (5942) F > (5942) 4 > (5942) MyriaScreenII > (5942) http://myriascreen.com/ > (5942) c1c2c(cc(c1)c1n[nH]nn1)OCO2 > (5942) 5-(2H-1,2,3,4-tetraazol-5-yl)-2H-benzo[d]1,3-dioxolene > (5942) 6 > (5942) 4 > (5942) 0 > (5942) -2.81757283210754 > (5942) 0.801522970199585 > (5942) 2 > (5942) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 1.5400 1.3400 0.0000 C 0 0 0 0 0 0 0.0000 1.3400 0.0000 C 0 0 0 0 0 0 0.0000 0.4500 0.0000 C 0 0 0 0 0 0 0.7700 0.0000 0.0000 O 0 0 0 0 0 0 1.5400 0.4500 0.0000 C 0 0 0 0 0 0 2.3200 0.0000 0.0000 C 0 0 0 0 0 0 -0.7700 0.0000 0.0000 C 0 0 0 0 0 0 -2.3200 0.0000 0.0000 N 0 0 0 0 0 0 -2.3200 -0.8900 0.0000 N 0 0 0 0 0 0 -1.5400 -1.3400 0.0000 N 0 0 0 0 0 0 -0.7700 -0.8900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 1 0 7 11 2 0 8 9 2 0 9 10 1 0 10 11 1 0 M END > (5943) L307874 > (5943) C6H6N4O > (5943) 150.139999389648 > (5943) > (5943) 75 > (5943) G > (5943) 4 > (5943) MyriaScreenII > (5943) http://myriascreen.com/ > (5943) c1c(oc(c1)c1n[nH]nn1)C > (5943) 2-(2H-1,2,3,4-tetraazol-5-yl)-5-methylfuran > (5943) 5 > (5943) 4 > (5943) 0 > (5943) -2.7733747959137 > (5943) 1.15599954128265 > (5943) 1 > (5943) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 11 0 0 0 0 0 0 0 0999 V2000 0.3800 1.3200 0.0000 C 0 0 0 0 0 0 0.3800 0.4400 0.0000 C 0 0 0 0 0 0 -0.3800 0.0000 0.0000 C 0 0 0 0 0 0 -1.9100 0.0000 0.0000 N 0 0 0 0 0 0 -1.9100 -0.8800 0.0000 N 0 0 0 0 0 0 -1.1500 -1.3200 0.0000 N 0 0 0 0 0 0 -0.3800 -0.8800 0.0000 N 0 0 0 0 0 0 1.1500 0.0000 0.0000 S 0 0 0 0 0 0 1.9100 0.4400 0.0000 C 0 0 0 0 0 0 1.9100 1.3200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 10 1 0 2 3 1 0 2 8 1 0 3 4 1 0 3 7 2 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 2 0 M END > (5944) L307890 > (5944) C5H4N4S > (5944) 152.179718017578 > (5944) > (5944) 75 > (5944) H > (5944) 4 > (5944) MyriaScreenII > (5944) http://myriascreen.com/ > (5944) c1c(c2n[nH]nn2)scc1 > (5944) 2-(2H-1,2,3,4-tetraazol-5-yl)thiophene > (5944) 4 > (5944) 4 > (5944) 0 > (5944) -2.81255507469177 > (5944) 1.24892497062683 > (5944) 0 > (5944) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -0.2400 0.0000 N 0 0 0 0 0 0 2.1000 0.2400 0.0000 C 0 0 0 0 0 0 2.1000 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 1.7000 0.0000 C 0 0 0 0 0 0 1.2600 2.6700 0.0000 O 0 0 0 0 0 0 2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 3.7900 0.2400 0.0000 O 0 0 0 0 0 0 1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 0.4200 -1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -2.6700 0.0000 C 0 0 0 0 0 0 -0.4200 -3.1600 0.0000 C 0 0 0 0 0 0 0.4200 -2.6700 0.0000 O 0 0 0 0 0 0 -0.4200 1.7000 0.0000 O 0 0 0 0 0 0 -1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 1.7000 0.0000 C 0 0 0 0 0 0 -2.1000 2.6700 0.0000 C 0 0 0 0 0 0 -2.9400 3.1600 0.0000 C 0 0 0 0 0 0 -3.7900 2.6700 0.0000 C 0 0 0 0 0 0 -3.7900 1.7000 0.0000 C 0 0 0 0 0 0 -2.9400 1.2100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 10 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (5945) L308080 > (5945) C18H17NO4 > (5945) 311.337310791016 > (5945) > (5945) 75 > (5945) A > (5945) 5 > (5945) MyriaScreenII > (5945) http://myriascreen.com/ > (5945) c1(cn(c(cc1=O)CO)Cc1ccco1)OCc1ccccc1 > (5945) 1-(2-furylmethyl)-2-(hydroxymethyl)-5-(phenylmethoxy)hydropyridin-4-one > (5945) 5 > (5945) 4 > (5945) 6 > (5945) -3.99371910095215 > (5945) 2.09981751441956 > (5945) 4 > (5945) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.6700 0.0000 0.0000 O 0 0 0 0 0 0 -2.5000 0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 1.4500 0.0000 C 0 0 0 0 0 0 -0.8300 1.4500 0.0000 C 0 0 0 0 0 0 -0.8400 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 S 0 0 0 0 0 0 0.8300 1.4500 0.0000 O 0 0 0 0 0 0 0.8300 -0.4800 0.0000 O 0 0 0 0 0 0 1.6700 0.0000 0.0000 C 0 0 0 0 0 0 1.6700 -0.9700 0.0000 C 0 0 0 0 0 0 2.5000 -1.4500 0.0000 C 0 0 0 0 0 0 3.3400 -0.9700 0.0000 C 0 0 0 0 0 0 3.3400 0.0000 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 4.1800 -1.4500 0.0000 C 0 0 0 0 0 0 -3.3400 0.0000 0.0000 N 0 0 0 0 0 0 -4.1800 0.4800 0.0000 O 0 0 0 0 0 0 -3.3400 -0.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 17 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 2 0 17 19 1 0 M CHG 2 17 1 19 -1 M END > (5946) L308218 > (5946) C12H11NO5S > (5946) 281.289093017578 > (5946) > (5946) 75 > (5946) B > (5946) 5 > (5946) MyriaScreenII > (5946) http://myriascreen.com/ > (5946) o1c(ccc1CS(=O)(=O)c1ccc(cc1)C)[N+](=O)[O-] > (5946) 4-methyl-1-{[(5-nitro(2-furyl))methyl]sulfonyl}benzene > (5946) 6 > (5946) 4 > (5946) 2 > (5946) -4.04538536071777 > (5946) 3.12269115447998 > (5946) 5 > (5946) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -5.7800 0.0000 0.0000 N 0 0 0 0 0 0 -5.7800 -0.9500 0.0000 N 0 0 0 0 0 0 -4.9500 -1.4300 0.0000 S 0 0 0 0 0 0 -4.1300 -0.9500 0.0000 C 0 0 0 0 0 0 -4.1300 0.0000 0.0000 C 0 0 0 0 0 0 -3.3000 -1.4300 0.0000 N 0 0 0 0 0 0 -2.4800 -0.9500 0.0000 C 0 0 0 0 0 0 -1.6500 -1.4300 0.0000 C 0 0 0 0 0 0 -0.8300 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8300 0.0000 0.0000 C 0 0 0 0 0 0 -1.6500 0.4800 0.0000 C 0 0 0 0 0 0 -2.4800 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 S 0 0 0 0 0 0 0.0000 1.4300 0.0000 O 0 0 0 0 0 0 0.0000 -0.4800 0.0000 O 0 0 0 0 0 0 0.8300 0.0000 0.0000 C 0 0 0 0 0 0 0.8300 -0.9500 0.0000 C 0 0 0 0 0 0 1.6500 -1.4300 0.0000 C 0 0 0 0 0 0 2.4800 -0.9500 0.0000 C 0 0 0 0 0 0 2.4800 0.0000 0.0000 C 0 0 0 0 0 0 1.6500 0.4800 0.0000 C 0 0 0 0 0 0 3.3000 -1.4300 0.0000 N 0 0 0 0 0 0 4.1300 -0.9500 0.0000 C 0 0 0 0 0 0 4.9500 -1.4300 0.0000 S 0 0 0 0 0 0 5.7800 -0.9500 0.0000 N 0 0 0 0 0 0 5.7800 0.0000 0.0000 N 0 0 0 0 0 0 4.1300 0.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 23 24 1 0 23 27 2 0 24 25 1 0 25 26 2 0 26 27 1 0 M END > (5947) L308285 > (5947) C16H12N6O2S3 > (5947) 416.508514404297 > (5947) > (5947) 75 > (5947) C > (5947) 5 > (5947) MyriaScreenII > (5947) http://myriascreen.com/ > (5947) n1nsc(c1)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Nc1snnc1 > (5947) 1-(1,2,3-thiadiazol-5-ylamino)-4-{[4-(1,2,3-thiadiazol-5-ylamino)phenyl]sulfon yl}benzene > (5947) 8 > (5947) 4 > (5947) 0 > (5947) -4.30585193634033 > (5947) 2.26709485054016 > (5947) 2 > (5947) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -2.0600 -0.9500 0.0000 S 0 0 0 0 0 0 -2.8800 -0.4700 0.0000 N 0 0 0 0 0 0 -2.8800 0.4800 0.0000 N 0 0 0 0 0 0 -1.2300 0.4800 0.0000 C 0 0 0 0 0 0 -1.2400 -0.4700 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9500 0.0000 N 0 0 0 0 0 0 0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 1.2300 -0.9500 0.0000 C 0 0 0 0 0 0 2.0600 -0.4800 0.0000 C 0 0 0 0 0 0 2.0600 0.4800 0.0000 C 0 0 0 0 0 0 1.2300 0.9500 0.0000 C 0 0 0 0 0 0 0.4100 0.4800 0.0000 C 0 0 0 0 0 0 2.8800 0.9500 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 M END > (5948) L308358 > (5948) C8H6BrN3S > (5948) 256.125854492188 > (5948) > (5948) 75 > (5948) D > (5948) 5 > (5948) MyriaScreenII > (5948) http://myriascreen.com/ > (5948) s1nncc1Nc1ccc(cc1)Br > (5948) (4-bromophenyl)-1,2,3-thiadiazol-5-ylamine > (5948) 3 > (5948) 4 > (5948) 0 > (5948) -3.62621712684631 > (5948) 2.8128821849823 > (5948) 0 > (5948) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -2.0600 -0.9500 0.0000 S 0 0 0 0 0 0 -2.8800 -0.4700 0.0000 N 0 0 0 0 0 0 -2.8800 0.4800 0.0000 N 0 0 0 0 0 0 -1.2300 0.4800 0.0000 C 0 0 0 0 0 0 -1.2400 -0.4700 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9500 0.0000 N 0 0 0 0 0 0 0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 1.2300 -0.9500 0.0000 C 0 0 0 0 0 0 2.0600 -0.4800 0.0000 C 0 0 0 0 0 0 2.0600 0.4800 0.0000 C 0 0 0 0 0 0 1.2300 0.9500 0.0000 C 0 0 0 0 0 0 0.4100 0.4800 0.0000 C 0 0 0 0 0 0 2.8800 0.9500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 M END > (5949) L308366 > (5949) C9H9N3S > (5949) 191.256683349609 > (5949) > (5949) 75 > (5949) E > (5949) 5 > (5949) MyriaScreenII > (5949) http://myriascreen.com/ > (5949) s1nncc1Nc1ccc(cc1)C > (5949) (4-methylphenyl)-1,2,3-thiadiazol-5-ylamine > (5949) 3 > (5949) 4 > (5949) 0 > (5949) -3.53397369384766 > (5949) 2.59449911117554 > (5949) 0 > (5949) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -2.1200 -1.7100 0.0000 C 0 0 0 0 0 0 -2.1200 -2.6900 0.0000 C 0 0 0 0 0 0 -1.2700 -3.1800 0.0000 O 0 0 0 0 0 0 -0.4200 -2.6900 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7100 0.0000 C 0 0 0 0 0 0 -1.2700 -1.2200 0.0000 C 0 0 0 0 0 0 -1.2700 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 1.2200 0.0000 C 0 0 0 0 0 0 -1.2700 1.7100 0.0000 C 0 0 0 0 0 0 -2.1200 1.2200 0.0000 C 0 0 0 0 0 0 -2.1200 0.2400 0.0000 C 0 0 0 0 0 0 -1.2700 2.6900 0.0000 O 0 0 0 0 0 0 -2.1200 3.1800 0.0000 C 0 0 0 0 0 0 0.4200 1.7100 0.0000 O 0 0 0 0 0 0 1.2700 1.2200 0.0000 C 0 0 0 0 0 0 1.2700 -1.7100 0.0000 C 0 0 0 0 0 0 1.2700 -2.6900 0.0000 N 0 0 0 0 0 0 0.4200 -3.1800 0.0000 N 0 0 0 0 0 0 2.1200 -1.2200 0.0000 C 0 0 0 0 0 0 2.9600 -1.7100 0.0000 C 0 0 0 0 0 0 3.8100 -1.2200 0.0000 C 0 0 0 0 0 0 3.8100 -0.2400 0.0000 C 0 0 0 0 0 0 2.9600 0.2400 0.0000 C 0 0 0 0 0 0 2.1200 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9600 -3.1800 0.0000 N 0 0 0 0 0 0 -2.9600 -1.2200 0.0000 C 0 0 0 0 0 0 -3.8100 -1.7100 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 2 26 1 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 27 28 3 0 M END > (5950) L309702 > (5950) C21H18N4O3 > (5950) 374.399078369141 > (5950) > (5950) 75 > (5950) F > (5950) 5 > (5950) MyriaScreenII > (5950) http://myriascreen.com/ > (5950) C1(=C(Oc2c(C1c1cc(c(cc1)OC)OC)c(n[nH]2)c1ccccc1)N)C#N > (5950) 6-amino-4-(3,4-dimethoxyphenyl)-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitri le > (5950) 7 > (5950) 4 > (5950) 3 > (5950) -4.44687128067017 > (5950) 3.31591081619263 > (5950) 3 > (5950) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -1.2400 -1.6700 0.0000 C 0 0 0 0 0 0 -1.2400 -2.6200 0.0000 C 0 0 0 0 0 0 -0.4100 -3.0900 0.0000 O 0 0 0 0 0 0 0.4100 -2.6200 0.0000 C 0 0 0 0 0 0 0.4100 -1.6700 0.0000 C 0 0 0 0 0 0 -0.4100 -1.1900 0.0000 C 0 0 0 0 0 0 -0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 0.4100 0.2400 0.0000 O 0 0 0 0 0 0 0.4100 1.1900 0.0000 C 0 0 0 0 0 0 -0.4100 1.6700 0.0000 C 0 0 0 0 0 0 -1.2400 0.2400 0.0000 C 0 0 0 0 0 0 1.2400 1.6700 0.0000 C 0 0 0 0 0 0 2.0600 1.1900 0.0000 C 0 0 0 0 0 0 2.8900 1.6700 0.0000 C 0 0 0 0 0 0 2.8900 2.6200 0.0000 C 0 0 0 0 0 0 2.0600 3.0900 0.0000 C 0 0 0 0 0 0 1.2400 2.6200 0.0000 C 0 0 0 0 0 0 0.4100 3.0900 0.0000 C 0 0 0 0 0 0 -0.4100 2.6200 0.0000 N 0 0 0 0 0 0 2.0600 -1.6700 0.0000 C 0 0 0 0 0 0 2.0600 -2.6200 0.0000 N 0 0 0 0 0 0 1.2400 -3.0900 0.0000 N 0 0 0 0 0 0 2.8900 -1.1900 0.0000 C 0 0 0 0 0 0 -2.0600 -3.0900 0.0000 N 0 0 0 0 0 0 -2.0600 -1.1900 0.0000 C 0 0 0 0 0 0 -2.8900 -1.6700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 24 1 0 3 4 1 0 4 5 2 0 4 22 1 0 5 6 1 0 5 20 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 3 0 20 21 2 0 20 23 1 0 21 22 1 0 25 26 3 0 M END > (5951) L309710 > (5951) C19H13N5O2 > (5951) 343.3447265625 > (5951) > (5951) 75 > (5951) G > (5951) 5 > (5951) MyriaScreenII > (5951) http://myriascreen.com/ > (5951) C1(=C(Oc2c(C1c1oc(cc1)c1ccccc1C#N)c(n[nH]2)C)N)C#N > (5951) 6-amino-4-[5-(2-cyanophenyl)(2-furyl)]-3-methyl-4H-pyrano[3,2-d]pyrazole-5-car bonitrile > (5951) 7 > (5951) 4 > (5951) 2 > (5951) -4.08375215530396 > (5951) 2.6448221206665 > (5951) 2 > (5951) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 O 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5000 0.0000 N 0 0 0 0 0 0 2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 N 0 0 0 0 0 0 0.4300 1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 16 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 13 1 0 10 11 1 0 10 12 1 0 13 14 3 0 M END > (5952) L311510 > (5952) C14H18N2O > (5952) 230.309799194336 > (5952) > (5952) 75 > (5952) H > (5952) 5 > (5952) MyriaScreenII > (5952) http://myriascreen.com/ > (5952) C1C(CC2=C(C1=O)C(C(=C(N2)C)C#N)C)(C)C > (5952) 2,4,7,7-tetramethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carbonitrile > (5952) 3 > (5952) 4 > (5952) 0 > (5952) -3.7989718914032 > (5952) 2.61003088951111 > (5952) 1 > (5952) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 1.3000 -1.7500 0.0000 S 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 N 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 O 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 2 0 3 4 1 0 3 13 1 0 4 5 1 0 4 12 2 0 5 6 2 0 5 11 1 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (5953) L313238 > (5953) C15H12N2OS > (5953) 268.339172363281 > (5953) > (5953) 75 > (5953) A > (5953) 6 > (5953) MyriaScreenII > (5953) http://myriascreen.com/ > (5953) Sc1n(c(c2c(n1)cccc2)=O)c1ccccc1C > (5953) 3-(2-methylphenyl)-2-sulfanyl-3-hydroquinazolin-4-one > (5953) 3 > (5953) 4 > (5953) 1 > (5953) -4.27120018005371 > (5953) 3.41191172599792 > (5953) 1 > (5953) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.2500 0.0000 N 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 N 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 O 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 N 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 2.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 3.4600 2.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 N 0 0 0 0 0 0 4.3300 0.7500 0.0000 O 0 0 0 0 0 0 3.4600 -0.7500 0.0000 O 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 O 0 0 0 0 0 0 -2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.2500 0.0000 O 0 0 0 0 0 0 -4.3300 0.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 1 0 2 22 2 0 3 4 1 0 3 21 1 0 4 5 1 0 4 20 2 0 5 6 1 0 5 8 2 0 6 7 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 2 0 17 19 1 0 M CHG 2 17 1 19 -1 M END > (5954) L313580 > (5954) C14H14N4O5 > (5954) 318.289123535156 > (5954) > (5954) 75 > (5954) B > (5954) 6 > (5954) MyriaScreenII > (5954) http://myriascreen.com/ > (5954) N1(C(N(C(/C(C1=O)=C/Nc1cc(c(cc1)C)[N+](=O)[O-])=O)C)=O)C > (5954) 1,3-dimethyl-5-{[(4-methyl-3-nitrophenyl)amino]methylene}-1,3-dihydropyrimidin e-2,4,6-trione > (5954) 9 > (5954) 4 > (5954) 0 > (5954) -3.35758137702942 > (5954) 0.199424758553505 > (5954) 5 > (5954) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.2500 0.0000 N 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 N 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 O 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 N 0 0 0 0 0 0 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 2.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 3.9000 2.2500 0.0000 Cl 0 0 0 0 0 0 3.9000 0.2500 0.0000 Cl 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 O 0 0 0 0 0 0 -2.1700 -2.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 O 0 0 0 0 0 0 -3.9000 0.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 1 0 5 8 2 0 6 7 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (5955) L313734 > (5955) C13H11Cl2N3O3 > (5955) 328.154174804688 > (5955) > (5955) 75 > (5955) C > (5955) 6 > (5955) MyriaScreenII > (5955) http://myriascreen.com/ > (5955) N1(C(N(C(/C(C1=O)=C/Nc1cc(c(cc1)Cl)Cl)=O)C)=O)C > (5955) 5-{[(3,4-dichlorophenyl)amino]methylene}-1,3-dimethyl-1,3-dihydropyrimidine-2, 4,6-trione > (5955) 6 > (5955) 4 > (5955) 0 > (5955) -3.56032943725586 > (5955) 0.918369233608246 > (5955) 3 > (5955) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -4.3300 0.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 S 0 0 0 0 0 0 -1.7300 1.5000 0.0000 O 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 O 0 0 0 0 0 0 -0.8700 0.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 5.2000 0.5000 0.0000 Cl 0 0 0 0 0 0 -5.2000 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 24 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (5956) L314579 > (5956) C18H21ClN2O2S > (5956) 364.895721435547 > (5956) > (5956) 75 > (5956) D > (5956) 6 > (5956) MyriaScreenII > (5956) http://myriascreen.com/ > (5956) c1c(ccc(c1)S(=O)(=O)N1CCN(CC1)Cc1ccc(cc1)Cl)C > (5956) 4-[(4-chlorophenyl)methyl]-1-[(4-methylphenyl)sulfonyl]piperazine > (5956) 4 > (5956) 4 > (5956) 0 > (5956) -4.95902490615845 > (5956) 4.21745204925537 > (5956) 2 > (5956) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.4800 0.0000 N 0 0 0 0 0 0 -1.6600 0.9600 0.0000 N 0 0 0 0 0 0 -1.6600 1.9200 0.0000 C 0 0 0 0 0 0 0.0000 1.9200 0.0000 C 0 0 0 0 0 0 -0.0100 0.9600 0.0000 C 0 0 0 0 0 0 0.8200 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 2.4000 0.0000 C 0 0 0 0 0 0 1.6600 1.9200 0.0000 O 0 0 0 0 0 0 0.8300 3.3600 0.0000 O 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 -1.9200 0.0000 C 0 0 0 0 0 0 -0.8300 -2.4000 0.0000 C 0 0 0 0 0 0 0.0000 -1.9200 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 -3.3600 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (5957) L317667 > (5957) C11H9FN2O2 > (5957) 220.203140258789 > (5957) > (5957) 75 > (5957) E > (5957) 6 > (5957) MyriaScreenII > (5957) http://myriascreen.com/ > (5957) n1(ncc(c1C)C(O)=O)c1ccc(cc1)F > (5957) 1-(4-fluorophenyl)-5-methylpyrazole-4-carboxylic acid > (5957) 4 > (5957) 4 > (5957) 2 > (5957) -3.51663422584534 > (5957) 2.61508655548096 > (5957) 2 > (5957) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.2600 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 1.6900 0.0000 C 0 0 0 0 0 0 2.1000 1.6900 0.0000 C 0 0 0 0 0 0 2.0900 0.7300 0.0000 C 0 0 0 0 0 0 2.9300 0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 2.1800 0.0000 C 0 0 0 0 0 0 -1.2500 1.6900 0.0000 C 0 0 0 0 0 0 -2.0900 2.1800 0.0000 C 0 0 0 0 0 0 -2.0900 3.1500 0.0000 C 0 0 0 0 0 0 -1.2500 3.6300 0.0000 C 0 0 0 0 0 0 -0.4200 3.1500 0.0000 C 0 0 0 0 0 0 -2.9300 3.6300 0.0000 Br 0 0 0 0 0 0 1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 0.4200 -2.1800 0.0000 C 0 0 0 0 0 0 1.2600 -2.6600 0.0000 C 0 0 0 0 0 0 2.1000 -2.1800 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 1.2600 -3.6300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (5958) L318337 > (5958) C15H11BrFN3 > (5958) 332.174957275391 > (5958) > (5958) 75 > (5958) F > (5958) 6 > (5958) MyriaScreenII > (5958) http://myriascreen.com/ > (5958) n1(nc(cc1N)c1ccc(cc1)Br)c1ccc(cc1)F > (5958) 3-(4-bromophenyl)-1-(4-fluorophenyl)pyrazole-5-ylamine > (5958) 3 > (5958) 4 > (5958) 0 > (5958) -4.81651067733765 > (5958) 5.51362609863281 > (5958) 0 > (5958) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.2600 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 1.6900 0.0000 C 0 0 0 0 0 0 2.1000 1.6900 0.0000 C 0 0 0 0 0 0 2.0900 0.7300 0.0000 C 0 0 0 0 0 0 2.9300 0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 2.1800 0.0000 C 0 0 0 0 0 0 -1.2500 1.6900 0.0000 C 0 0 0 0 0 0 -2.0900 2.1800 0.0000 C 0 0 0 0 0 0 -2.0900 3.1500 0.0000 C 0 0 0 0 0 0 -1.2500 3.6300 0.0000 C 0 0 0 0 0 0 -0.4200 3.1500 0.0000 C 0 0 0 0 0 0 -2.9300 3.6300 0.0000 Br 0 0 0 0 0 0 1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 0.4200 -2.1800 0.0000 C 0 0 0 0 0 0 1.2600 -2.6600 0.0000 C 0 0 0 0 0 0 2.1000 -2.1800 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 1.2600 -3.6300 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (5959) L318434 > (5959) C15H11Br2N3 > (5959) 393.08056640625 > (5959) > (5959) 75 > (5959) G > (5959) 6 > (5959) MyriaScreenII > (5959) http://myriascreen.com/ > (5959) n1(nc(cc1N)c1ccc(cc1)Br)c1ccc(cc1)Br > (5959) 1,3-bis(4-bromophenyl)pyrazole-5-ylamine > (5959) 3 > (5959) 3 > (5959) 0 > (5959) -5.10935735702515 > (5959) 6.16688871383667 > (5959) 0 > (5959) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.2600 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 1.6900 0.0000 C 0 0 0 0 0 0 2.1000 1.6900 0.0000 C 0 0 0 0 0 0 2.0900 0.7300 0.0000 C 0 0 0 0 0 0 2.9300 0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 2.1800 0.0000 C 0 0 0 0 0 0 -1.2500 1.6900 0.0000 C 0 0 0 0 0 0 -2.0900 2.1800 0.0000 C 0 0 0 0 0 0 -2.0900 3.1500 0.0000 C 0 0 0 0 0 0 -1.2500 3.6300 0.0000 C 0 0 0 0 0 0 -0.4200 3.1500 0.0000 C 0 0 0 0 0 0 -2.9300 3.6300 0.0000 F 0 0 0 0 0 0 1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 0.4200 -2.1800 0.0000 C 0 0 0 0 0 0 1.2600 -2.6600 0.0000 C 0 0 0 0 0 0 2.1000 -2.1800 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 1.2600 -3.6300 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (5960) L318442 > (5960) C15H11BrFN3 > (5960) 332.174957275391 > (5960) > (5960) 75 > (5960) H > (5960) 6 > (5960) MyriaScreenII > (5960) http://myriascreen.com/ > (5960) n1(nc(cc1N)c1ccc(cc1)F)c1ccc(cc1)Br > (5960) 1-(4-bromophenyl)-3-(4-fluorophenyl)pyrazole-5-ylamine > (5960) 3 > (5960) 4 > (5960) 0 > (5960) -4.80410242080688 > (5960) 5.46727323532104 > (5960) 0 > (5960) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 1.9500 -0.0100 0.0000 P 0 0 0 0 0 0 1.4400 0.8600 0.0000 N 0 0 0 0 0 0 0.4300 0.8600 0.0000 C 0 0 0 0 0 0 -0.0700 -0.0100 0.0000 N 0 0 0 0 0 0 0.4300 -0.8600 0.0000 C 0 0 0 0 0 0 -0.0700 -1.7300 0.0000 C 0 0 0 0 0 0 -1.0700 -1.7300 0.0000 O 0 0 0 0 0 0 -1.5700 -0.8600 0.0000 C 0 0 0 0 0 0 -1.0700 -0.0100 0.0000 C 0 0 0 0 0 0 -0.0700 1.7300 0.0000 N 0 0 0 0 0 0 -1.0700 1.7300 0.0000 C 0 0 0 0 0 0 -1.5700 0.8800 0.0000 C 0 0 0 0 0 0 -2.5600 0.8800 0.0000 C 0 0 0 0 0 0 -3.0700 1.7300 0.0000 C 0 0 0 0 0 0 -2.5800 2.6100 0.0000 C 0 0 0 0 0 0 -1.5700 2.6100 0.0000 C 0 0 0 0 0 0 -4.0400 1.7400 0.0000 O 0 0 0 0 0 0 -4.5500 0.8500 0.0000 C 0 0 0 0 0 0 2.8200 0.5200 0.0000 N 0 0 0 0 0 0 2.7700 1.5100 0.0000 C 0 0 0 0 0 0 3.6300 2.0400 0.0000 C 0 0 0 0 0 0 4.5100 1.5700 0.0000 O 0 0 0 0 0 0 4.5400 0.5600 0.0000 C 0 0 0 0 0 0 3.7000 0.0500 0.0000 C 0 0 0 0 0 0 2.4600 -0.8800 0.0000 N 0 0 0 0 0 0 3.4500 -0.8800 0.0000 C 0 0 0 0 0 0 3.9500 -1.7300 0.0000 C 0 0 0 0 0 0 3.4500 -2.6100 0.0000 O 0 0 0 0 0 0 2.4600 -2.6100 0.0000 C 0 0 0 0 0 0 1.9500 -1.7300 0.0000 C 0 0 0 0 0 0 1.4300 -0.3100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 25 1 0 1 31 2 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 25 26 1 0 25 30 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (5961) ST025287 > (5961) C20H32N5O5P > (5961) 453.478546142578 > (5961) > (5961) 75 > (5961) A > (5961) 7 > (5961) MyriaScreenII > (5961) http://myriascreen.com/ > (5961) P(/N=C(/N1CCOCC1)Nc1ccc(cc1)OC)(N1CCOCC1)(N1CCOCC1)=O > (5961) {(1Z)-2-[(4-methoxyphenyl)amino]-2-morpholin-4-yl-1-azavinyl}dimorpholin-4-ylp hosphino-1-one > (5961) 10 > (5961) 4 > (5961) 0 > (5961) -4.54914569854736 > (5961) 1.72733664512634 > (5961) 5 > (5961) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.0700 0.9500 0.0000 N 0 0 0 0 0 0 -3.7600 0.2700 0.0000 C 0 0 0 0 0 0 -3.3100 -0.6300 0.0000 S 0 0 0 0 0 0 -2.3200 -0.4700 0.0000 C 0 0 0 0 0 0 -2.1600 0.5200 0.0000 C 0 0 0 0 0 0 -1.2900 0.9700 0.0000 O 0 0 0 0 0 0 -1.6900 -1.2500 0.0000 C 0 0 0 0 0 0 -0.6800 -1.1100 0.0000 C 0 0 0 0 0 0 -0.3200 -0.1700 0.0000 C 0 0 0 0 0 0 0.6700 -0.0300 0.0000 C 0 0 0 0 0 0 1.3000 -0.8000 0.0000 C 0 0 0 0 0 0 2.3200 -0.6600 0.0000 C 0 0 0 0 0 0 2.6800 0.2700 0.0000 C 0 0 0 0 0 0 2.2400 1.1700 0.0000 C 0 0 0 0 0 0 2.9800 1.8900 0.0000 N 0 0 0 0 0 0 3.8500 1.3800 0.0000 C 0 0 0 0 0 0 3.6900 0.4100 0.0000 S 0 0 0 0 0 0 4.7400 1.8100 0.0000 O 0 0 0 0 0 0 1.2700 1.3200 0.0000 O 0 0 0 0 0 0 0.9400 -1.7300 0.0000 C 0 0 0 0 0 0 -0.0500 -1.8900 0.0000 C 0 0 0 0 0 0 -4.7400 0.4300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 22 2 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 1 0 8 21 2 0 9 10 2 0 10 11 1 0 11 12 1 0 11 20 2 0 12 13 2 0 13 14 1 0 13 17 1 0 14 15 1 0 14 19 2 0 15 16 1 0 16 17 1 0 16 18 2 0 20 21 1 0 M END > (5962) ST025337 > (5962) C14H8N2O4S2 > (5962) 332.360595703125 > (5962) > (5962) 75 > (5962) B > (5962) 7 > (5962) MyriaScreenII > (5962) http://myriascreen.com/ > (5962) N1C(SC(/C1=O)=C/c1ccc(/C=C2/C(NC(S2)=O)=O)cc1)=O > (5962) 5-({4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl}methylene)-1,3-thiaz olidine-2,4-dione > (5962) 6 > (5962) 4 > (5962) 0 > (5962) -2.96189761161804 > (5962) -0.801518201828003 > (5962) 4 > (5962) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 1.7600 -0.3100 0.0000 N 0 0 0 0 0 0 0.8300 0.0300 0.0000 C 0 0 0 0 0 0 0.2300 -0.7900 0.0000 C 0 0 0 0 0 0 0.8000 -1.6000 0.0000 S 0 0 0 0 0 0 1.7700 -1.2900 0.0000 C 0 0 0 0 0 0 2.5900 -1.8600 0.0000 S 0 0 0 0 0 0 -0.7700 -0.7900 0.0000 C 0 0 0 0 0 0 -1.2900 0.1000 0.0000 C 0 0 0 0 0 0 -2.2900 0.3000 0.0000 O 0 0 0 0 0 0 -2.3900 1.3000 0.0000 C 0 0 0 0 0 0 -1.4900 1.7100 0.0000 C 0 0 0 0 0 0 -0.8000 0.9700 0.0000 C 0 0 0 0 0 0 -3.2600 1.7900 0.0000 I 0 0 0 0 0 0 0.5800 0.9800 0.0000 O 0 0 0 0 0 0 2.5800 0.2800 0.0000 N 0 0 0 0 0 0 2.4900 1.2500 0.0000 C 0 0 0 0 0 0 3.2600 1.8600 0.0000 O 0 0 0 0 0 0 1.6100 1.7400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 15 16 1 0 16 17 2 0 16 18 1 0 M END > (5963) ST025348 > (5963) C10H7IN2O3S2 > (5963) 394.213745117188 > (5963) > (5963) 75 > (5963) C > (5963) 7 > (5963) MyriaScreenII > (5963) http://myriascreen.com/ > (5963) N1(C(/C(=C/c2oc(I)cc2)SC1=S)=O)NC(=O)C > (5963) N-{5-[(5-iodo(2-furyl))methylene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetamid e > (5963) 5 > (5963) 4 > (5963) 2 > (5963) -3.37354731559753 > (5963) 0.53938752412796 > (5963) 3 > (5963) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 24 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 N 0 0 0 0 0 0 0.0100 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 1.7400 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7600 0.0000 S 0 0 0 0 0 0 3.4600 0.2600 0.0000 C 0 0 0 0 0 0 3.4600 -0.7400 0.0000 S 0 0 0 0 0 0 4.3300 0.7600 0.0000 N 0 0 0 0 0 0 5.1900 0.2700 0.0000 C 0 0 0 0 0 0 6.0600 0.7700 0.0000 C 0 0 0 0 0 0 4.3300 1.7600 0.0000 C 0 0 0 0 0 0 5.1900 2.2700 0.0000 C 0 0 0 0 0 0 0.0100 -0.7500 0.0000 O 0 0 0 0 0 0 -2.5900 0.7400 0.0000 N 0 0 0 0 0 0 -3.4600 0.2300 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7700 0.0000 C 0 0 0 0 0 0 -4.3300 -1.2700 0.0000 C 0 0 0 0 0 0 -5.1900 -0.7700 0.0000 C 0 0 0 0 0 0 -5.1900 0.2300 0.0000 C 0 0 0 0 0 0 -4.3300 0.7300 0.0000 C 0 0 0 0 0 0 -6.0600 -1.2700 0.0000 C 0 0 0 0 0 0 -4.3300 -2.2700 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 24 2 0 2 3 1 0 3 4 1 0 3 14 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 18 23 1 0 19 20 2 0 19 22 1 0 20 21 1 0 M END > (5964) ST025384 > (5964) C17H25N3O2S2 > (5964) 367.536529541016 > (5964) > (5964) 75 > (5964) D > (5964) 7 > (5964) MyriaScreenII > (5964) http://myriascreen.com/ > (5964) C(NC(CCSC(=S)N(CC)CC)=O)(Nc1cc(C)c(cc1)C)=O > (5964) N-{3-[(diethylamino)thioxomethylthio]propanoyl}[(3,4-dimethylphenyl)amino]carb oxamide > (5964) 5 > (5964) 4 > (5964) 6 > (5964) -4.85269165039063 > (5964) 4.17096853256226 > (5964) 2 > (5964) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 23 0 0 0 0 0 0 0 0999 V2000 1.3000 -0.2300 0.0000 N 0 0 0 0 0 0 0.4400 0.2600 0.0000 C 0 0 0 0 0 0 -0.4100 -0.2300 0.0000 C 0 0 0 0 0 0 -1.2700 0.2600 0.0000 C 0 0 0 0 0 0 -2.1400 -0.2300 0.0000 C 0 0 0 0 0 0 -3.0100 0.2800 0.0000 C 0 0 0 0 0 0 -3.8900 -0.2300 0.0000 C 0 0 0 0 0 0 -3.8900 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0100 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1400 -1.2500 0.0000 C 0 0 0 0 0 0 -4.7500 -1.7400 0.0000 C 0 0 0 0 0 0 -1.2700 1.2600 0.0000 O 0 0 0 0 0 0 0.4400 1.2600 0.0000 C 0 0 0 0 0 0 -0.4100 1.7500 0.0000 O 0 0 0 0 0 0 1.3000 1.7500 0.0000 O 0 0 0 0 0 0 2.1600 0.2600 0.0000 C 0 0 0 0 0 0 3.0200 -0.2300 0.0000 C 0 0 0 0 0 0 3.8900 0.2800 0.0000 C 0 0 0 0 0 0 4.7500 -0.2300 0.0000 C 0 0 0 0 0 0 4.7500 -1.2400 0.0000 C 0 0 0 0 0 0 3.8900 -1.7300 0.0000 C 0 0 0 0 0 0 3.0200 -1.2400 0.0000 C 0 0 0 0 0 0 1.1400 -1.7300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 13 14 2 0 13 15 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (5965) ST025428 > (5965) C18H20ClNO3 > (5965) 333.814453125 > (5965) > (5965) 75 > (5965) E > (5965) 7 > (5965) MyriaScreenII > (5965) http://myriascreen.com/ > (5965) N(C(C(=O)O)CC(c1ccc(C)cc1)=O)Cc1ccccc1.Cl > (5965) > (5965) 4 > (5965) 4 > (5965) 6 > (5965) -4.31113958358765 > (5965) 3.40308856964111 > (5965) 3 > (5965) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 2.9600 0.3700 0.0000 C 0 0 0 0 0 0 2.1600 -0.2700 0.0000 C 0 0 0 0 0 0 2.5300 -1.1800 0.0000 C 0 0 0 0 0 0 3.4900 -1.1800 0.0000 C 0 0 0 0 0 0 4.0600 -1.9700 0.0000 C 0 0 0 0 0 0 3.7900 -0.2300 0.0000 S 0 0 0 0 0 0 2.8300 1.3200 0.0000 C 0 0 0 0 0 0 1.9000 1.6700 0.0000 C 0 0 0 0 0 0 1.1300 1.0700 0.0000 S 0 0 0 0 0 0 0.2000 1.4200 0.0000 C 0 0 0 0 0 0 -0.5600 0.7700 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2300 0.0000 O 0 0 0 0 0 0 -1.5300 1.1200 0.0000 N 0 0 0 0 0 0 -2.3300 0.4700 0.0000 C 0 0 0 0 0 0 -2.1600 -0.5300 0.0000 C 0 0 0 0 0 0 -2.9300 -1.1200 0.0000 C 0 0 0 0 0 0 -3.8600 -0.7800 0.0000 C 0 0 0 0 0 0 -4.0600 0.2200 0.0000 C 0 0 0 0 0 0 -3.2600 0.8700 0.0000 C 0 0 0 0 0 0 3.6000 1.9700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 7 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 7 8 1 0 7 20 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (5966) ST025474 > (5966) C15H15NO2S2 > (5966) 305.421630859375 > (5966) > (5966) 75 > (5966) F > (5966) 7 > (5966) MyriaScreenII > (5966) http://myriascreen.com/ > (5966) c1(sc(C)cc1)C(=O)CSCC(Nc1ccccc1)=O > (5966) 2-[2-(5-methyl(2-thienyl))-2-oxoethylthio]-N-phenylacetamide > (5966) 3 > (5966) 4 > (5966) 5 > (5966) -4.47156190872192 > (5966) 3.93778514862061 > (5966) 2 > (5966) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 5.0600 -1.2900 0.0000 C 0 0 0 0 0 0 4.1100 -1.0600 0.0000 C 0 0 0 0 0 0 3.7700 -0.1400 0.0000 O 0 0 0 0 0 0 2.7600 0.0900 0.0000 C 0 0 0 0 0 0 2.5100 1.0600 0.0000 C 0 0 0 0 0 0 1.5000 1.2900 0.0000 C 0 0 0 0 0 0 0.8300 0.6000 0.0000 C 0 0 0 0 0 0 1.1000 -0.3700 0.0000 C 0 0 0 0 0 0 2.0500 -0.6400 0.0000 C 0 0 0 0 0 0 -0.1600 0.8800 0.0000 N 0 0 0 0 0 0 -0.8600 0.1800 0.0000 C 0 0 0 0 0 0 -1.8500 0.4600 0.0000 C 0 0 0 0 0 0 -2.5500 -0.2300 0.0000 S 0 0 0 0 0 0 -3.5000 0.0400 0.0000 C 0 0 0 0 0 0 -4.2000 -0.6400 0.0000 N 0 0 0 0 0 0 -5.0600 -0.1800 0.0000 N 0 0 0 0 0 0 -4.9000 0.8300 0.0000 C 0 0 0 0 0 0 -3.9300 0.9700 0.0000 N 0 0 0 0 0 0 -0.6200 -0.7800 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 19 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 1 0 17 18 2 0 M END > (5967) ST025495 > (5967) C12H14N4O2S > (5967) 278.334930419922 > (5967) > (5967) 75 > (5967) G > (5967) 7 > (5967) MyriaScreenII > (5967) http://myriascreen.com/ > (5967) CCOc1ccc(NC(CSc2nc[nH]n2)=O)cc1 > (5967) 2-(1H-1,2,4-triazol-3-ylthio)-N-(4-ethoxyphenyl)acetamide > (5967) 6 > (5967) 4 > (5967) 4 > (5967) -3.62656950950623 > (5967) 2.2044837474823 > (5967) 2 > (5967) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -0.3700 0.6500 0.0000 C 0 0 0 0 0 0 -1.3700 0.5900 0.0000 S 0 0 0 0 0 0 -1.8200 -0.3200 0.0000 C 0 0 0 0 0 0 -2.8300 -0.3500 0.0000 C 0 0 0 0 0 0 -3.2800 -1.2500 0.0000 O 0 0 0 0 0 0 -3.3600 0.4600 0.0000 N 0 0 0 0 0 0 -4.3700 0.4000 0.0000 C 0 0 0 0 0 0 -2.9400 1.3800 0.0000 C 0 0 0 0 0 0 -1.2800 -1.1300 0.0000 C 0 0 0 0 0 0 -1.7300 -2.0300 0.0000 C 0 0 0 0 0 0 -0.2800 -1.1000 0.0000 O 0 0 0 0 0 0 0.1600 1.4900 0.0000 N 0 0 0 0 0 0 1.1100 1.2600 0.0000 N 0 0 0 0 0 0 1.1900 0.2800 0.0000 C 0 0 0 0 0 0 1.9800 -0.3200 0.0000 C 0 0 0 0 0 0 2.8900 0.0500 0.0000 C 0 0 0 0 0 0 3.7000 -0.5500 0.0000 C 0 0 0 0 0 0 3.5600 -1.5200 0.0000 C 0 0 0 0 0 0 2.6500 -1.9300 0.0000 C 0 0 0 0 0 0 1.8400 -1.3200 0.0000 C 0 0 0 0 0 0 4.3700 -2.1600 0.0000 Cl 0 0 0 0 0 0 0.2800 -0.1200 0.0000 N 0 0 0 0 0 0 0.2800 -1.1200 0.0000 C 0 0 0 0 0 0 1.1700 -1.5900 0.0000 C 0 0 0 0 0 0 1.1700 -2.6000 0.0000 C 0 0 0 0 0 0 0.2800 -3.1300 0.0000 C 0 0 0 0 0 0 -0.5700 -2.6300 0.0000 C 0 0 0 0 0 0 -0.5700 -1.6300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 22 1 0 2 3 1 0 3 4 1 0 3 9 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 9 10 1 0 9 11 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 22 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (5968) ST025502 > (5968) C20H19ClN4O2S > (5968) 414.915313720703 > (5968) > (5968) 75 > (5968) H > (5968) 7 > (5968) MyriaScreenII > (5968) http://myriascreen.com/ > (5968) c1(n(c(c2ccc(cc2)Cl)nn1)c1ccccc1)SC(C(N(C)C)=O)C(=O)C > (5968) 2-[5-(4-chlorophenyl)-4-phenyl(1,2,4-triazol-3-ylthio)]-N,N-dimethyl-3-oxobuta namide > (5968) 6 > (5968) 4 > (5968) 4 > (5968) -5.01215696334839 > (5968) 3.65011048316956 > (5968) 2 > (5968) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.4700 -0.3000 0.0000 C 0 0 0 0 0 0 -2.6000 0.2000 0.0000 C 0 0 0 0 0 0 -1.7600 -0.3000 0.0000 C 0 0 0 0 0 0 -1.7600 -1.3000 0.0000 C 0 0 0 0 0 0 -2.6300 -1.8000 0.0000 C 0 0 0 0 0 0 -3.4700 -1.3000 0.0000 C 0 0 0 0 0 0 -0.9300 -1.8500 0.0000 S 0 0 0 0 0 0 -0.4000 -1.0000 0.0000 O 0 0 0 0 0 0 -1.4300 -2.7000 0.0000 O 0 0 0 0 0 0 -0.0600 -2.3500 0.0000 N 0 0 0 0 0 0 0.8400 -1.8500 0.0000 C 0 0 0 0 0 0 0.8400 -0.8500 0.0000 C 0 0 0 0 0 0 1.7000 -0.3500 0.0000 C 0 0 0 0 0 0 1.7000 0.6500 0.0000 C 0 0 0 0 0 0 0.8400 1.2000 0.0000 N 0 0 0 0 0 0 0.8400 2.2000 0.0000 C 0 0 0 0 0 0 -0.0300 2.7000 0.0000 C 0 0 0 0 0 0 -0.9000 2.2000 0.0000 C 0 0 0 0 0 0 -0.9000 1.2000 0.0000 C 0 0 0 0 0 0 -0.0300 0.7000 0.0000 C 0 0 0 0 0 0 2.5600 -0.8500 0.0000 C 0 0 0 0 0 0 2.5600 -1.8500 0.0000 C 0 0 0 0 0 0 1.7000 -2.3500 0.0000 C 0 0 0 0 0 0 3.4700 -0.3500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 11 12 2 0 11 23 1 0 12 13 1 0 13 14 1 0 13 21 2 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (5969) ST025511 > (5969) C18H22N2O3S > (5969) 346.450347900391 > (5969) > (5969) 75 > (5969) A > (5969) 8 > (5969) MyriaScreenII > (5969) http://myriascreen.com/ > (5969) c1ccc(S(Nc2cc(CN3CCCCC3)c(cc2)O)(=O)=O)cc1 > (5969) [4-hydroxy-3-(piperidylmethyl)phenyl](phenylsulfonyl)amine > (5969) 5 > (5969) 4 > (5969) 2 > (5969) -4.64528894424438 > (5969) 3.99436116218567 > (5969) 3 > (5969) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 3.4500 -3.2300 0.0000 C 0 0 0 0 0 0 3.4500 -2.2300 0.0000 C 0 0 0 0 0 0 2.5800 -1.7500 0.0000 C 0 0 0 0 0 0 1.7200 -2.2300 0.0000 C 0 0 0 0 0 0 0.8600 -1.7500 0.0000 C 0 0 0 0 0 0 0.8600 -0.7400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2700 0.0000 N 0 0 0 0 0 0 -0.8600 -0.7400 0.0000 C 0 0 0 0 0 0 -1.7200 -0.2700 0.0000 C 0 0 0 0 0 0 -1.7200 0.7400 0.0000 C 0 0 0 0 0 0 -2.5800 1.2700 0.0000 C 0 0 0 0 0 0 -3.4500 0.7400 0.0000 C 0 0 0 0 0 0 -3.4500 -0.2700 0.0000 C 0 0 0 0 0 0 -2.5800 -0.7400 0.0000 C 0 0 0 0 0 0 -0.8600 1.2700 0.0000 N 0 0 0 0 0 0 0.0000 0.7400 0.0000 C 0 0 0 0 0 0 0.8600 1.2700 0.0000 C 0 0 0 0 0 0 1.7200 0.7400 0.0000 C 0 0 0 0 0 0 2.5800 1.2700 0.0000 C 0 0 0 0 0 0 2.5800 2.2700 0.0000 C 0 0 0 0 0 0 1.7200 2.7500 0.0000 C 0 0 0 0 0 0 1.7200 3.7600 0.0000 C 0 0 0 0 0 0 0.8600 2.2700 0.0000 N 0 0 0 0 0 0 -0.8600 -1.7500 0.0000 O 0 0 0 0 0 0 1.7200 -3.2300 0.0000 C 0 0 0 0 0 0 2.5800 -3.7600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 26 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 25 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 24 2 0 9 10 2 0 9 14 1 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 23 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 25 26 1 0 M END > (5970) ST025512 > (5970) C22H21N3O > (5970) 343.428375244141 > (5970) > (5970) 75 > (5970) B > (5970) 8 > (5970) MyriaScreenII > (5970) http://myriascreen.com/ > (5970) c1ccc(CCN2C(c3ccccc3NC2c2nc(C)ccc2)=O)cc1 > (5970) 2-(6-methyl(2-pyridyl))-3-(2-phenylethyl)-1,2,3-trihydroquinazolin-4-one > (5970) 4 > (5970) 4 > (5970) 3 > (5970) -4.97081899642944 > (5970) 4.35241746902466 > (5970) 1 > (5970) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 1.8400 -5.9700 0.0000 C 0 0 0 0 0 0 1.0600 -5.3100 0.0000 O 0 0 0 0 0 0 1.2600 -4.3100 0.0000 C 0 0 0 0 0 0 0.4700 -3.7000 0.0000 C 0 0 0 0 0 0 0.6200 -2.6900 0.0000 C 0 0 0 0 0 0 1.5500 -2.3300 0.0000 C 0 0 0 0 0 0 1.7100 -1.3500 0.0000 C 0 0 0 0 0 0 0.9300 -0.7300 0.0000 C 0 0 0 0 0 0 1.0700 0.2600 0.0000 N 0 0 0 0 0 0 0.2700 0.8800 0.0000 C 0 0 0 0 0 0 -0.6700 0.6100 0.0000 S 0 0 0 0 0 0 -1.2300 1.3900 0.0000 C 0 0 0 0 0 0 -0.6600 2.2100 0.0000 C 0 0 0 0 0 0 -1.0100 3.1400 0.0000 C 0 0 0 0 0 0 -2.0000 3.3100 0.0000 C 0 0 0 0 0 0 -2.3300 4.2600 0.0000 C 0 0 0 0 0 0 -1.6900 5.0100 0.0000 C 0 0 0 0 0 0 -0.7100 4.8400 0.0000 C 0 0 0 0 0 0 -0.3800 3.9000 0.0000 C 0 0 0 0 0 0 -2.0500 5.9700 0.0000 Cl 0 0 0 0 0 0 0.2700 1.9000 0.0000 N 0 0 0 0 0 0 2.3300 -2.9500 0.0000 C 0 0 0 0 0 0 2.1900 -3.9700 0.0000 C 0 0 0 0 0 0 -0.4400 -4.1100 0.0000 O 0 0 0 0 0 0 -1.2400 -3.5100 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 23 2 0 4 5 2 0 4 24 1 0 5 6 1 0 6 7 1 0 6 22 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 21 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 21 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 22 23 1 0 24 25 1 0 M END > (5971) ST025514 > (5971) C19H19ClN2O2S > (5971) 374.890838623047 > (5971) > (5971) 75 > (5971) C > (5971) 8 > (5971) MyriaScreenII > (5971) http://myriascreen.com/ > (5971) COc1ccc(cc1OC)CCNc1nc(cs1)c1ccc(cc1)Cl > (5971) [2-(3,4-dimethoxyphenyl)ethyl][4-(4-chlorophenyl)(1,3-thiazol-2-yl)]amine > (5971) 4 > (5971) 4 > (5971) 5 > (5971) -5.10357856750488 > (5971) 5.01097202301025 > (5971) 2 > (5971) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -3.9600 -0.8700 0.0000 C 0 0 0 0 0 0 -4.2400 0.1000 0.0000 C 0 0 0 0 0 0 -3.5300 0.8000 0.0000 C 0 0 0 0 0 0 -2.5700 0.5200 0.0000 C 0 0 0 0 0 0 -2.3100 -0.4200 0.0000 C 0 0 0 0 0 0 -3.0000 -1.1300 0.0000 C 0 0 0 0 0 0 -1.8600 1.2200 0.0000 S 0 0 0 0 0 0 -2.5700 1.9300 0.0000 O 0 0 0 0 0 0 -1.1600 0.5200 0.0000 O 0 0 0 0 0 0 -1.1600 1.9300 0.0000 N 0 0 0 0 0 0 -0.1900 1.6700 0.0000 C 0 0 0 0 0 0 0.1800 0.7400 0.0000 C 0 0 0 0 0 0 1.1800 0.5800 0.0000 N 0 0 0 0 0 0 1.5400 -0.3500 0.0000 C 0 0 0 0 0 0 2.5300 -0.5100 0.0000 C 0 0 0 0 0 0 2.8900 -1.4500 0.0000 C 0 0 0 0 0 0 2.2700 -2.2200 0.0000 C 0 0 0 0 0 0 2.6400 -3.1500 0.0000 C 0 0 0 0 0 0 3.6200 -3.3100 0.0000 C 0 0 0 0 0 0 4.2400 -2.5400 0.0000 C 0 0 0 0 0 0 3.8800 -1.6100 0.0000 C 0 0 0 0 0 0 1.2600 -2.0900 0.0000 F 0 0 0 0 0 0 -0.4500 -0.0300 0.0000 O 0 0 0 0 0 0 0.3400 2.5400 0.0000 C 0 0 0 0 0 0 -0.2800 3.3100 0.0000 C 0 0 0 0 0 0 -1.2200 2.9200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 10 26 1 0 11 12 1 0 11 24 1 0 12 13 1 0 12 23 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 22 1 0 18 19 2 0 19 20 1 0 20 21 2 0 24 25 1 0 25 26 1 0 M END > (5972) ST025537 > (5972) C19H21FN2O3S > (5972) 376.451812744141 > (5972) > (5972) 75 > (5972) D > (5972) 8 > (5972) MyriaScreenII > (5972) http://myriascreen.com/ > (5972) c1ccc(S(N2C(C(=O)NCCc3c(F)cccc3)CCC2)(=O)=O)cc1 > (5972) N-[2-(2-fluorophenyl)ethyl][1-(phenylsulfonyl)pyrrolidin-2-yl]carboxamide > (5972) 5 > (5972) 4 > (5972) 4 > (5972) -4.88598728179932 > (5972) 4.16332721710205 > (5972) 3 > (5972) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 4.9800 -1.7200 0.0000 C 0 0 0 0 0 0 4.4900 -0.8700 0.0000 C 0 0 0 0 0 0 4.9800 0.0100 0.0000 C 0 0 0 0 0 0 3.4800 -0.8700 0.0000 C 0 0 0 0 0 0 2.9900 0.0100 0.0000 C 0 0 0 0 0 0 1.9800 0.0100 0.0000 C 0 0 0 0 0 0 1.5000 -0.8700 0.0000 C 0 0 0 0 0 0 1.9800 -1.7200 0.0000 C 0 0 0 0 0 0 2.9900 -1.7200 0.0000 C 0 0 0 0 0 0 0.4800 -0.8700 0.0000 N 0 0 0 0 0 0 0.0000 0.0100 0.0000 C 0 0 0 0 0 0 -1.0200 0.0100 0.0000 C 0 0 0 0 0 0 -1.5200 0.8700 0.0000 S 0 0 0 0 0 0 -2.5100 0.8700 0.0000 C 0 0 0 0 0 0 -3.0200 1.7200 0.0000 N 0 0 0 0 0 0 -3.9900 1.5300 0.0000 N 0 0 0 0 0 0 -4.1000 0.5500 0.0000 N 0 0 0 0 0 0 -4.9800 0.0500 0.0000 C 0 0 0 0 0 0 -3.1900 0.1400 0.0000 N 0 0 0 0 0 0 0.4800 0.8700 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 1 0 M END > (5973) ST025546 > (5973) C13H17N5OS > (5973) 291.377075195313 > (5973) > (5973) 75 > (5973) E > (5973) 8 > (5973) MyriaScreenII > (5973) http://myriascreen.com/ > (5973) CC(c1ccc(NC(CSc2nnn(n2)C)=O)cc1)C > (5973) 2-(2-methyl(1,2,3,4-tetraazol-5-ylthio))-N-[4-(methylethyl)phenyl]acetamide > (5973) 6 > (5973) 4 > (5973) 3 > (5973) -4.2337121963501 > (5973) 3.43296575546265 > (5973) 1 > (5973) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.9300 0.8900 0.0000 N 0 0 0 0 0 0 1.1500 1.8800 0.0000 C 0 0 0 0 0 0 2.1500 1.9800 0.0000 S 0 0 0 0 0 0 2.5300 1.0500 0.0000 C 0 0 0 0 0 0 1.8000 0.4000 0.0000 C 0 0 0 0 0 0 1.9200 -0.6100 0.0000 O 0 0 0 0 0 0 0.5100 2.6400 0.0000 O 0 0 0 0 0 0 0.0800 0.4000 0.0000 C 0 0 0 0 0 0 0.0800 -0.6100 0.0000 N 0 0 0 0 0 0 -0.7800 -1.1400 0.0000 C 0 0 0 0 0 0 -1.6500 -0.6500 0.0000 C 0 0 0 0 0 0 -1.6500 0.3500 0.0000 C 0 0 0 0 0 0 -2.5200 0.8400 0.0000 O 0 0 0 0 0 0 -0.8100 0.8400 0.0000 O 0 0 0 0 0 0 -0.8100 1.8400 0.0000 C 0 0 0 0 0 0 -1.6600 2.3300 0.0000 C 0 0 0 0 0 0 -2.5300 -1.1400 0.0000 C 0 0 0 0 0 0 -2.5300 -2.1400 0.0000 C 0 0 0 0 0 0 -1.6500 -2.6400 0.0000 C 0 0 0 0 0 0 -0.7800 -2.1400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 2 3 1 0 2 7 2 0 3 4 1 0 4 5 1 0 5 6 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 20 2 0 11 12 1 0 11 17 2 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (5974) ST025555 > (5974) C13H14N2O4S > (5974) 294.331237792969 > (5974) > (5974) 75 > (5974) F > (5974) 8 > (5974) MyriaScreenII > (5974) http://myriascreen.com/ > (5974) N1(C(SCC1=O)=O)CNc1c(C(=O)OCC)cccc1 > (5974) ethyl 2-{[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]amino}benzoate > (5974) 6 > (5974) 4 > (5974) 5 > (5974) -3.44141697883606 > (5974) 0.830752849578857 > (5974) 4 > (5974) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -2.1700 1.9900 0.0000 C 0 0 0 0 0 0 -1.3000 1.4900 0.0000 N 0 0 0 0 0 0 -0.4400 0.9900 0.0000 C 0 0 0 0 0 0 0.4200 1.4900 0.0000 C 0 0 0 0 0 0 1.2900 0.9900 0.0000 C 0 0 0 0 0 0 2.1500 1.5000 0.0000 C 0 0 0 0 0 0 2.1500 2.5000 0.0000 O 0 0 0 0 0 0 3.0200 1.0100 0.0000 O 0 0 0 0 0 0 3.0200 0.0100 0.0000 C 0 0 0 0 0 0 3.8900 -0.4900 0.0000 C 0 0 0 0 0 0 3.8900 -1.4900 0.0000 O 0 0 0 0 0 0 4.7700 -1.9900 0.0000 C 0 0 0 0 0 0 4.7700 -2.9900 0.0000 C 0 0 0 0 0 0 1.2900 -0.0100 0.0000 C 0 0 0 0 0 0 0.4200 -0.5100 0.0000 C 0 0 0 0 0 0 -0.4400 -0.0100 0.0000 C 0 0 0 0 0 0 -2.1700 2.9900 0.0000 O 0 0 0 0 0 0 -3.0300 1.4900 0.0000 O 0 0 0 0 0 0 -3.9100 1.9900 0.0000 C 0 0 0 0 0 0 -4.7700 1.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 18 1 0 2 3 1 0 3 4 1 0 3 16 2 0 4 5 2 0 5 6 1 0 5 14 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 2 0 15 16 1 0 18 19 1 0 19 20 1 0 M END > (5975) ST025566 > (5975) C14H19NO5 > (5975) 281.30859375 > (5975) > (5975) 75 > (5975) G > (5975) 8 > (5975) MyriaScreenII > (5975) http://myriascreen.com/ > (5975) C(Nc1cc(C(=O)OCCOCC)ccc1)(=O)OCC > (5975) 2-ethoxyethyl 3-(ethoxycarbonylamino)benzoate > (5975) 6 > (5975) 4 > (5975) 8 > (5975) -3.93887114524841 > (5975) 2.51333975791931 > (5975) 5 > (5975) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.8700 -0.5100 0.0000 N 0 0 0 0 0 0 -1.9800 0.0000 0.0000 C 0 0 0 0 0 0 -1.1000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.2100 0.0000 0.0000 C 0 0 0 0 0 0 0.6700 -0.5000 0.0000 C 0 0 0 0 0 0 1.4400 -0.0500 0.0000 N 0 0 0 0 0 0 2.2100 -0.5000 0.0000 C 0 0 0 0 0 0 2.9800 -0.0600 0.0000 C 0 0 0 0 0 0 2.9900 0.8200 0.0000 O 0 0 0 0 0 0 3.7500 -0.5200 0.0000 O 0 0 0 0 0 0 2.2100 -1.4000 0.0000 C 0 0 0 0 0 0 0.6700 -1.4000 0.0000 S 0 0 0 0 0 0 -0.2100 1.0300 0.0000 C 0 0 0 0 0 0 -1.1000 1.5400 0.0000 C 0 0 0 0 0 0 -1.9800 1.0300 0.0000 C 0 0 0 0 0 0 -3.7500 0.0000 0.0000 O 0 0 0 0 0 0 -2.8700 -1.5400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 17 2 0 2 3 1 0 2 15 2 0 3 4 2 0 4 5 1 0 4 13 1 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 10 1 0 11 12 1 0 13 14 2 0 14 15 1 0 M CHG 2 1 1 16 -1 M END > (5976) ST025580 > (5976) C10H10N2O4S > (5976) 254.266479492188 > (5976) > (5976) 75 > (5976) H > (5976) 8 > (5976) MyriaScreenII > (5976) http://myriascreen.com/ > (5976) [N+](c1cc(C2NC(C(=O)O)CS2)ccc1)([O-])=O > (5976) 2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid > (5976) 6 > (5976) 4 > (5976) 3 > (5976) -3.18885850906372 > (5976) 1.48892199993134 > (5976) 4 > (5976) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 2.1300 -0.3500 0.0000 N 0 0 0 0 0 0 1.3300 -0.9600 0.0000 C 0 0 0 0 0 0 0.5300 -0.3700 0.0000 S 0 0 0 0 0 0 0.8200 0.5800 0.0000 C 0 0 0 0 0 0 1.8200 0.6000 0.0000 C 0 0 0 0 0 0 2.4300 1.3900 0.0000 O 0 0 0 0 0 0 0.3100 1.4500 0.0000 C 0 0 0 0 0 0 -0.6900 1.4500 0.0000 C 0 0 0 0 0 0 -1.1900 0.5800 0.0000 C 0 0 0 0 0 0 -2.1900 0.5800 0.0000 C 0 0 0 0 0 0 -2.6900 1.4500 0.0000 C 0 0 0 0 0 0 -2.1900 2.3100 0.0000 C 0 0 0 0 0 0 -1.1900 2.3100 0.0000 C 0 0 0 0 0 0 -3.7000 1.4500 0.0000 O 0 0 0 0 0 0 -4.2000 0.5800 0.0000 C 0 0 0 0 0 0 1.3700 -1.9700 0.0000 S 0 0 0 0 0 0 3.0800 -0.6900 0.0000 C 0 0 0 0 0 0 3.2700 -1.6600 0.0000 C 0 0 0 0 0 0 4.2000 -1.9700 0.0000 O 0 0 0 0 0 0 2.5300 -2.3100 0.0000 O 0 0 0 0 0 0 3.8200 -0.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 17 18 1 0 17 21 1 0 18 19 2 0 18 20 1 0 M END > (5977) ST025586 > (5977) C14H13NO4S2 > (5977) 323.3935546875 > (5977) > (5977) 75 > (5977) A > (5977) 9 > (5977) MyriaScreenII > (5977) http://myriascreen.com/ > (5977) N1(C(SC(/C1=O)=C\c1ccc(cc1)OC)=S)C(C(=O)O)C > (5977) 2-{5-[(4-methoxyphenyl)methylene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}propanoi c acid > (5977) 5 > (5977) 4 > (5977) 3 > (5977) -3.71204018592834 > (5977) 1.59508538246155 > (5977) 4 > (5977) 1 $$$$ 12131116032D http://www.chemnavigator.com 37 41 0 0 0 0 0 0 0 0999 V2000 -3.4800 -2.8200 0.0000 C 0 0 0 0 0 0 -4.4800 -2.8500 0.0000 C 0 0 0 0 0 0 -4.4900 -1.8800 0.0000 C 0 0 0 0 0 0 -5.3600 -1.3800 0.0000 C 0 0 0 0 0 0 -5.3600 -0.3700 0.0000 C 0 0 0 0 0 0 -4.4900 0.1300 0.0000 C 0 0 0 0 0 0 -3.6300 -0.3700 0.0000 C 0 0 0 0 0 0 -3.6300 -1.3800 0.0000 C 0 0 0 0 0 0 -4.4500 -3.8300 0.0000 C 0 0 0 0 0 0 -3.5500 -4.2800 0.0000 C 0 0 0 0 0 0 -3.5000 -5.2800 0.0000 C 0 0 0 0 0 0 -4.3400 -5.8300 0.0000 C 0 0 0 0 0 0 -5.2200 -5.3800 0.0000 C 0 0 0 0 0 0 -5.2800 -4.3800 0.0000 C 0 0 0 0 0 0 -5.4800 -2.8900 0.0000 O 0 0 0 0 0 0 -3.0000 -1.9500 0.0000 N 0 0 0 0 0 0 -2.0000 -1.9300 0.0000 N 0 0 0 0 0 0 -1.5100 -1.0700 0.0000 C 0 0 0 0 0 0 -0.5100 -1.0500 0.0000 C 0 0 0 0 0 0 0.0000 -1.9000 0.0000 C 0 0 0 0 0 0 1.0000 -1.8800 0.0000 C 0 0 0 0 0 0 1.5200 -2.7400 0.0000 O 0 0 0 0 0 0 1.0200 -3.6100 0.0000 C 0 0 0 0 0 0 1.5300 -4.4800 0.0000 C 0 0 0 0 0 0 2.5300 -4.4700 0.0000 C 0 0 0 0 0 0 3.0300 -5.3400 0.0000 C 0 0 0 0 0 0 2.5300 -6.2100 0.0000 C 0 0 0 0 0 0 3.2100 -6.9500 0.0000 O 0 0 0 0 0 0 4.1200 -6.5400 0.0000 C 0 0 0 0 0 0 4.0200 -5.5500 0.0000 O 0 0 0 0 0 0 1.5300 -6.2100 0.0000 C 0 0 0 0 0 0 1.0300 -5.3500 0.0000 C 0 0 0 0 0 0 0.0200 -3.6300 0.0000 O 0 0 0 0 0 0 1.4900 -1.0100 0.0000 C 0 0 0 0 0 0 0.9700 -0.1500 0.0000 C 0 0 0 0 0 0 -0.0300 -0.1700 0.0000 C 0 0 0 0 0 0 -3.3000 -3.1300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 37 2 0 2 3 1 0 2 9 1 0 2 15 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 36 1 0 20 21 1 0 21 22 1 0 21 34 2 0 22 23 1 0 23 24 1 0 23 33 2 0 24 25 1 0 24 32 2 0 25 26 2 0 26 27 1 0 26 30 1 0 27 28 1 0 27 31 2 0 28 29 1 0 29 30 1 0 31 32 1 0 34 35 1 0 35 36 2 0 M END > (5978) ST025699 > (5978) C29H22N2O6 > (5978) 494.503570556641 > (5978) > (5978) 75 > (5978) B > (5978) 9 > (5978) MyriaScreenII > (5978) http://myriascreen.com/ > (5978) C(C(c1ccccc1)(c1ccccc1)O)(N =C\c1cc(OC(c2cc3OCOc3cc2)=O)ccc1)=O > (5978) 3-[(1E)-2-(2-hydroxy-2,2-diphenylacetylamino)-2-azavinyl]phenyl 2H-benzo[3,4-d ]1,3-dioxolane-5-carboxylate > (5978) 8 > (5978) 4 > (5978) 7 > (5978) -5.81251192092896 > (5978) 5.75818347930908 > (5978) 6 > (5978) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 0.3300 -0.0500 0.0000 C 0 0 0 0 0 0 1.1900 0.4600 0.0000 C 0 0 0 0 0 0 1.9000 -0.2500 0.0000 C 0 0 0 0 0 0 1.4700 -1.1400 0.0000 C 0 0 0 0 0 0 1.9300 -2.0300 0.0000 C 0 0 0 0 0 0 0.4800 -0.9900 0.0000 S 0 0 0 0 0 0 2.8700 -0.0300 0.0000 C 0 0 0 0 0 0 3.5300 -0.7600 0.0000 C 0 0 0 0 0 0 4.4900 -0.5600 0.0000 C 0 0 0 0 0 0 4.7900 0.4100 0.0000 C 0 0 0 0 0 0 5.8100 0.6300 0.0000 C 0 0 0 0 0 0 5.5800 1.6200 0.0000 C 0 0 0 0 0 0 6.8000 0.8600 0.0000 C 0 0 0 0 0 0 6.0100 -0.3600 0.0000 C 0 0 0 0 0 0 4.1400 1.1400 0.0000 C 0 0 0 0 0 0 3.1700 0.9400 0.0000 C 0 0 0 0 0 0 1.2900 1.4500 0.0000 C 0 0 0 0 0 0 2.1800 1.8800 0.0000 N 0 0 0 0 0 0 0.4800 2.0300 0.0000 O 0 0 0 0 0 0 -0.6100 0.3600 0.0000 N 0 0 0 0 0 0 -0.7400 1.3500 0.0000 C 0 0 0 0 0 0 -1.6600 1.7300 0.0000 C 0 0 0 0 0 0 -1.7800 2.7100 0.0000 O 0 0 0 0 0 0 -2.7000 3.0900 0.0000 C 0 0 0 0 0 0 -3.4900 2.4900 0.0000 C 0 0 0 0 0 0 -4.4300 2.8600 0.0000 C 0 0 0 0 0 0 -4.5400 3.8700 0.0000 C 0 0 0 0 0 0 -3.7500 4.4700 0.0000 C 0 0 0 0 0 0 -2.8300 4.0800 0.0000 C 0 0 0 0 0 0 -5.4800 4.2700 0.0000 Br 0 0 0 0 0 0 0.0700 1.9300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 6 1 0 7 8 2 0 7 16 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 1 0 11 13 1 0 11 14 1 0 15 16 2 0 17 18 1 0 17 19 2 0 20 21 1 0 21 22 1 0 21 31 2 0 22 23 1 0 23 24 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 27 30 1 0 28 29 2 0 M END > (5979) ST025813 > (5979) C24H25BrN2O3S > (5979) 501.444183349609 > (5979) > (5979) 75 > (5979) C > (5979) 9 > (5979) MyriaScreenII > (5979) http://myriascreen.com/ > (5979) c1(c(c(c2ccc(C(C)(C)C)cc2)c(s1)C)C(=O)N)NC(=O)COc1ccc(cc1)Br > (5979) 4-[4-(tert-butyl)phenyl]-2-[2-(4-bromophenoxy)acetylamino]-5-methylthiophene-3 -carboxamide > (5979) 5 > (5979) 2 > (5979) 3 > (5979) -5.74423933029175 > (5979) 6.20285367965698 > (5979) 3 > (5979) 3 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -2.1200 -1.7300 0.0000 C 0 0 0 0 0 0 -2.6800 -0.9500 0.0000 C 0 0 0 0 0 0 -3.6100 -1.2400 0.0000 C 0 0 0 0 0 0 -3.6100 -2.2100 0.0000 C 0 0 0 0 0 0 -4.3200 -2.8900 0.0000 C 0 0 0 0 0 0 -5.3000 -2.7500 0.0000 O 0 0 0 0 0 0 -5.9000 -3.5200 0.0000 C 0 0 0 0 0 0 -3.8400 -3.7400 0.0000 O 0 0 0 0 0 0 -2.6900 -2.5200 0.0000 S 0 0 0 0 0 0 -4.3000 -0.5300 0.0000 C 0 0 0 0 0 0 -2.3600 -0.0400 0.0000 C 0 0 0 0 0 0 -3.2900 0.8300 0.0000 N 0 0 0 0 0 0 -1.1200 -1.7500 0.0000 N 0 0 0 0 0 0 -0.1200 -1.7500 0.0000 C 0 0 0 0 0 0 0.3800 -0.8800 0.0000 C 0 0 0 0 0 0 -0.0200 0.0400 0.0000 C 0 0 0 0 0 0 0.7200 0.7000 0.0000 C 0 0 0 0 0 0 1.5900 0.2000 0.0000 C 0 0 0 0 0 0 2.4500 0.7100 0.0000 C 0 0 0 0 0 0 2.4400 1.7100 0.0000 O 0 0 0 0 0 0 3.3100 2.2300 0.0000 C 0 0 0 0 0 0 4.1600 1.7300 0.0000 C 0 0 0 0 0 0 5.0200 2.2300 0.0000 C 0 0 0 0 0 0 5.0200 3.2300 0.0000 C 0 0 0 0 0 0 4.1500 3.7300 0.0000 C 0 0 0 0 0 0 3.3000 3.2300 0.0000 C 0 0 0 0 0 0 5.9000 3.7400 0.0000 Cl 0 0 0 0 0 0 1.3800 -0.7700 0.0000 O 0 0 0 0 0 0 0.3800 -2.6100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 9 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 2 0 6 7 1 0 11 12 3 0 13 14 1 0 14 15 1 0 14 29 2 0 15 16 2 0 15 28 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 28 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 M END > (5980) ST025852 > (5980) C20H15ClN2O5S > (5980) 430.868286132813 > (5980) > (5980) 75 > (5980) D > (5980) 9 > (5980) MyriaScreenII > (5980) http://myriascreen.com/ > (5980) c1(c(c(C)c(s1)C(=O)OC)C#N)NC(c1oc(COc2ccc(Cl)cc2)cc1)=O > (5980) methyl 5-({5-[(4-chlorophenoxy)methyl](2-furyl)}carbonylamino)-4-cyano-3-methy lthiophene-2-carboxylate > (5980) 7 > (5980) 4 > (5980) 5 > (5980) -4.82257175445557 > (5980) 3.67153382301331 > (5980) 5 > (5980) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 1.6200 2.0700 0.0000 C 0 0 0 0 0 0 2.6100 1.9300 0.0000 C 0 0 0 0 0 0 3.2600 2.7200 0.0000 O 0 0 0 0 0 0 2.9800 1.0000 0.0000 N 0 0 0 0 0 0 3.9700 0.8100 0.0000 C 0 0 0 0 0 0 4.3400 -0.1200 0.0000 C 0 0 0 0 0 0 3.7200 -0.9100 0.0000 C 0 0 0 0 0 0 4.1000 -1.8400 0.0000 C 0 0 0 0 0 0 5.0900 -1.9700 0.0000 C 0 0 0 0 0 0 5.7100 -1.2300 0.0000 C 0 0 0 0 0 0 5.3400 -0.2600 0.0000 C 0 0 0 0 0 0 5.4600 -2.9500 0.0000 Cl 0 0 0 0 0 0 1.2200 2.9500 0.0000 C 0 0 0 0 0 0 0.2200 2.9000 0.0000 C 0 0 0 0 0 0 -0.0200 1.9300 0.0000 C 0 0 0 0 0 0 -0.9500 1.6500 0.0000 C 0 0 0 0 0 0 -1.1700 0.6700 0.0000 O 0 0 0 0 0 0 -2.1300 0.3500 0.0000 C 0 0 0 0 0 0 -2.9000 1.0000 0.0000 C 0 0 0 0 0 0 -3.8300 0.6700 0.0000 C 0 0 0 0 0 0 -4.0200 -0.3500 0.0000 C 0 0 0 0 0 0 -4.9500 -0.6400 0.0000 C 0 0 0 0 0 0 -5.7100 -0.0100 0.0000 C 0 0 0 0 0 0 -5.5200 0.9800 0.0000 C 0 0 0 0 0 0 -4.5600 1.2900 0.0000 C 0 0 0 0 0 0 -3.2400 -0.9500 0.0000 C 0 0 0 0 0 0 -2.3200 -0.6300 0.0000 C 0 0 0 0 0 0 0.8400 1.4200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 28 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 28 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 27 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 26 1 0 22 23 2 0 23 24 1 0 24 25 2 0 26 27 2 0 M END > (5981) ST025908 > (5981) C23H18ClNO3 > (5981) 391.853546142578 > (5981) > (5981) 75 > (5981) E > (5981) 9 > (5981) MyriaScreenII > (5981) http://myriascreen.com/ > (5981) c1(oc(COc2cc3ccccc3cc2)cc1)C(NCc1ccc(cc1)Cl)=O > (5981) N-[(4-chlorophenyl)methyl][5-(2-naphthyloxymethyl)(2-furyl)]carboxamide > (5981) 4 > (5981) 4 > (5981) 5 > (5981) -5.55969429016113 > (5981) 5.98763465881348 > (5981) 3 > (5981) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.8100 1.2000 0.0000 C 0 0 0 0 0 0 2.8200 1.0200 0.0000 C 0 0 0 0 0 0 3.4400 1.8200 0.0000 O 0 0 0 0 0 0 3.1800 0.1300 0.0000 N 0 0 0 0 0 0 4.1600 -0.0400 0.0000 C 0 0 0 0 0 0 4.5400 -0.9800 0.0000 C 0 0 0 0 0 0 3.9200 -1.7800 0.0000 C 0 0 0 0 0 0 5.5200 -1.1100 0.0000 C 0 0 0 0 0 0 1.4000 2.0400 0.0000 C 0 0 0 0 0 0 0.4200 1.9600 0.0000 C 0 0 0 0 0 0 0.2100 0.9800 0.0000 C 0 0 0 0 0 0 -0.7300 0.6200 0.0000 C 0 0 0 0 0 0 -0.9400 -0.3600 0.0000 O 0 0 0 0 0 0 -1.9200 -0.7100 0.0000 C 0 0 0 0 0 0 -2.6900 -0.0900 0.0000 C 0 0 0 0 0 0 -3.6400 -0.4400 0.0000 C 0 0 0 0 0 0 -3.7900 -1.4200 0.0000 C 0 0 0 0 0 0 -3.0200 -2.0400 0.0000 C 0 0 0 0 0 0 -2.1000 -1.6900 0.0000 C 0 0 0 0 0 0 -4.7200 -1.7900 0.0000 C 0 0 0 0 0 0 -5.5200 -1.1700 0.0000 C 0 0 0 0 0 0 -5.3600 -0.1600 0.0000 C 0 0 0 0 0 0 -4.4200 0.1900 0.0000 C 0 0 0 0 0 0 1.0700 0.4900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 24 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 24 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 23 1 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (5982) ST025919 > (5982) C20H21NO3 > (5982) 323.391693115234 > (5982) > (5982) 75 > (5982) F > (5982) 9 > (5982) MyriaScreenII > (5982) http://myriascreen.com/ > (5982) c1(oc(COc2cc3ccccc3cc2)cc1)C(NCC(C)C)=O > (5982) N-(2-methylpropyl)[5-(2-naphthyloxymethyl)(2-furyl)]carboxamide > (5982) 4 > (5982) 4 > (5982) 6 > (5982) -4.97347784042358 > (5982) 4.88929224014282 > (5982) 3 > (5982) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -4.0100 -0.2700 0.0000 C 0 0 0 0 0 0 -3.4000 -1.0400 0.0000 C 0 0 0 0 0 0 -3.9800 -1.8700 0.0000 C 0 0 0 0 0 0 -4.9600 -1.5700 0.0000 C 0 0 0 0 0 0 -4.9600 -0.5700 0.0000 S 0 0 0 0 0 0 -2.4100 -1.0400 0.0000 N 0 0 0 0 0 0 -1.4100 -1.0400 0.0000 C 0 0 0 0 0 0 -0.6300 -0.3900 0.0000 C 0 0 0 0 0 0 -0.7300 0.6000 0.0000 C 0 0 0 0 0 0 0.1900 1.0000 0.0000 C 0 0 0 0 0 0 0.8400 0.2500 0.0000 C 0 0 0 0 0 0 1.8600 0.2400 0.0000 C 0 0 0 0 0 0 2.3900 1.0900 0.0000 O 0 0 0 0 0 0 3.4100 1.0500 0.0000 C 0 0 0 0 0 0 3.8800 0.1700 0.0000 C 0 0 0 0 0 0 4.8800 0.1600 0.0000 C 0 0 0 0 0 0 5.4000 1.0100 0.0000 C 0 0 0 0 0 0 4.9200 1.8800 0.0000 C 0 0 0 0 0 0 3.9200 1.8900 0.0000 C 0 0 0 0 0 0 3.3800 -0.6900 0.0000 N 0 0 0 0 0 0 2.3800 -0.6800 0.0000 O 0 0 0 0 0 0 3.8700 -1.5600 0.0000 O 0 0 0 0 0 0 0.3500 -0.6000 0.0000 O 0 0 0 0 0 0 -0.9200 -1.8900 0.0000 O 0 0 0 0 0 0 -3.7200 0.6900 0.0000 C 0 0 0 0 0 0 -2.7600 0.9100 0.0000 O 0 0 0 0 0 0 -4.4000 1.4300 0.0000 O 0 0 0 0 0 0 -5.4000 1.2900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 6 1 0 3 4 2 0 4 5 1 0 6 7 1 0 7 8 1 0 7 24 2 0 8 9 2 0 8 23 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 23 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 2 0 20 22 1 0 25 26 2 0 25 27 1 0 27 28 1 0 M CHG 2 20 1 22 -1 M END > (5983) ST025949 > (5983) C18H14N2O7S > (5983) 402.384429931641 > (5983) > (5983) 75 > (5983) G > (5983) 9 > (5983) MyriaScreenII > (5983) http://myriascreen.com/ > (5983) c1(c(NC(c2oc(COc3c([N+]([O-])=O)cccc3)cc2)=O)ccs1)C(=O)OC > (5983) methyl 3-({5-[(2-nitrophenoxy)methyl]-2-furyl}carbonylamino)thiophene-2-carbox ylate > (5983) 9 > (5983) 4 > (5983) 6 > (5983) -4.46553134918213 > (5983) 3.02325320243835 > (5983) 7 > (5983) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.0400 -0.7000 0.0000 C 0 0 0 0 0 0 0.7000 -1.3700 0.0000 C 0 0 0 0 0 0 0.5000 -2.3700 0.0000 O 0 0 0 0 0 0 1.6500 -1.0500 0.0000 N 0 0 0 0 0 0 2.4000 -1.7400 0.0000 C 0 0 0 0 0 0 3.3800 -1.3700 0.0000 C 0 0 0 0 0 0 4.1200 -2.0300 0.0000 C 0 0 0 0 0 0 5.0700 -1.6800 0.0000 C 0 0 0 0 0 0 5.2500 -0.7000 0.0000 C 0 0 0 0 0 0 4.4700 -0.0400 0.0000 C 0 0 0 0 0 0 3.5500 -0.3900 0.0000 C 0 0 0 0 0 0 4.8400 0.8500 0.0000 O 0 0 0 0 0 0 5.8500 0.7900 0.0000 C 0 0 0 0 0 0 6.0800 -0.1600 0.0000 O 0 0 0 0 0 0 -0.0400 0.2700 0.0000 C 0 0 0 0 0 0 -0.9900 0.5600 0.0000 C 0 0 0 0 0 0 -1.5700 -0.2200 0.0000 C 0 0 0 0 0 0 -2.5700 -0.2200 0.0000 C 0 0 0 0 0 0 -3.0600 0.6500 0.0000 O 0 0 0 0 0 0 -4.0700 0.6200 0.0000 C 0 0 0 0 0 0 -4.5600 -0.2400 0.0000 C 0 0 0 0 0 0 -5.5600 -0.2700 0.0000 C 0 0 0 0 0 0 -6.0800 0.6200 0.0000 C 0 0 0 0 0 0 -5.5900 1.4800 0.0000 C 0 0 0 0 0 0 -4.5800 1.4800 0.0000 C 0 0 0 0 0 0 -4.1000 2.3700 0.0000 Cl 0 0 0 0 0 0 -6.0200 -1.1600 0.0000 Cl 0 0 0 0 0 0 -0.9900 -1.0200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 28 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 28 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 22 27 1 0 23 24 2 0 24 25 1 0 25 26 1 0 M END > (5984) ST025960 > (5984) C20H15Cl2NO5 > (5984) 420.248229980469 > (5984) > (5984) 75 > (5984) H > (5984) 9 > (5984) MyriaScreenII > (5984) http://myriascreen.com/ > (5984) c1(oc(COc2cc(Cl)ccc2Cl)cc1)C(NCc1cc2OCOc2cc1)=O > (5984) N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl){5-[(2,5-dichlorophenoxy)methyl](2-f uryl)}carboxamide > (5984) 6 > (5984) 4 > (5984) 6 > (5984) -4.92485618591309 > (5984) 4.32342386245728 > (5984) 5 > (5984) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -1.0100 1.7100 0.0000 C 0 0 0 0 0 0 -2.0000 1.8900 0.0000 C 0 0 0 0 0 0 -2.3300 2.8300 0.0000 O 0 0 0 0 0 0 -2.6500 1.1300 0.0000 N 0 0 0 0 0 0 -2.3200 0.1900 0.0000 C 0 0 0 0 0 0 -2.9700 -0.5800 0.0000 C 0 0 0 0 0 0 -2.6400 -1.5200 0.0000 C 0 0 0 0 0 0 -3.3000 -2.2700 0.0000 C 0 0 0 0 0 0 -4.2700 -2.0800 0.0000 C 0 0 0 0 0 0 -4.6000 -1.1400 0.0000 C 0 0 0 0 0 0 -3.9500 -0.3900 0.0000 C 0 0 0 0 0 0 -4.9300 -2.8300 0.0000 Cl 0 0 0 0 0 0 -1.6500 -1.7100 0.0000 Cl 0 0 0 0 0 0 -0.2900 2.3900 0.0000 C 0 0 0 0 0 0 0.5900 1.9000 0.0000 C 0 0 0 0 0 0 0.4000 0.9300 0.0000 C 0 0 0 0 0 0 1.1500 0.2600 0.0000 C 0 0 0 0 0 0 2.0900 0.5800 0.0000 O 0 0 0 0 0 0 2.8400 -0.0700 0.0000 C 0 0 0 0 0 0 3.7900 0.2400 0.0000 C 0 0 0 0 0 0 4.5400 -0.4200 0.0000 C 0 0 0 0 0 0 4.3500 -1.3900 0.0000 C 0 0 0 0 0 0 3.4000 -1.7200 0.0000 C 0 0 0 0 0 0 3.2100 -2.7100 0.0000 C 0 0 0 0 0 0 2.6500 -1.0600 0.0000 C 0 0 0 0 0 0 3.9800 1.2400 0.0000 C 0 0 0 0 0 0 3.2300 1.8900 0.0000 C 0 0 0 0 0 0 4.9300 1.5600 0.0000 C 0 0 0 0 0 0 -0.6000 0.8100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 29 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 13 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 29 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 25 2 0 20 21 2 0 20 26 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 26 27 1 0 26 28 1 0 M END > (5985) ST025972 > (5985) C23H23Cl2NO3 > (5985) 432.345947265625 > (5985) > (5985) 75 > (5985) A > (5985) 10 > (5985) MyriaScreenII > (5985) http://myriascreen.com/ > (5985) c1(oc(COc2c(ccc(c2)C)C(C)C)cc1)C(NCc1c(cc(cc1)Cl)Cl)=O > (5985) N-[(2,4-dichlorophenyl)methyl](5-{[5-methyl-2-(methylethyl)phenoxy]methyl}(2-f uryl))carboxamide > (5985) 4 > (5985) 3 > (5985) 7 > (5985) -6.03369951248169 > (5985) 7.27150535583496 > (5985) 3 > (5985) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.6100 0.8600 0.0000 C 0 0 0 0 0 0 1.5800 0.6000 0.0000 C 0 0 0 0 0 0 2.2500 1.3500 0.0000 O 0 0 0 0 0 0 1.8700 -0.3200 0.0000 N 0 0 0 0 0 0 2.8700 -0.5400 0.0000 C 0 0 0 0 0 0 3.5400 0.2000 0.0000 C 0 0 0 0 0 0 3.2300 1.1400 0.0000 C 0 0 0 0 0 0 3.8800 1.9000 0.0000 C 0 0 0 0 0 0 4.8600 1.7100 0.0000 C 0 0 0 0 0 0 5.1800 0.7600 0.0000 N 0 0 0 0 0 0 4.5200 0.0100 0.0000 C 0 0 0 0 0 0 0.2300 1.7900 0.0000 C 0 0 0 0 0 0 -0.7600 1.7400 0.0000 C 0 0 0 0 0 0 -1.0200 0.7800 0.0000 C 0 0 0 0 0 0 -1.9900 0.5100 0.0000 C 0 0 0 0 0 0 -2.2800 -0.4500 0.0000 O 0 0 0 0 0 0 -3.2500 -0.6700 0.0000 C 0 0 0 0 0 0 -3.9800 0.0300 0.0000 C 0 0 0 0 0 0 -4.9500 -0.2300 0.0000 C 0 0 0 0 0 0 -5.1800 -1.2000 0.0000 C 0 0 0 0 0 0 -4.4800 -1.9000 0.0000 C 0 0 0 0 0 0 -3.5400 -1.6400 0.0000 C 0 0 0 0 0 0 -3.7500 1.0000 0.0000 O 0 0 0 0 0 0 -2.8000 1.2700 0.0000 C 0 0 0 0 0 0 -0.1800 0.2000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 25 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 25 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 23 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 1 0 M END > (5986) ST025991 > (5986) C19H18N2O4 > (5986) 338.363006591797 > (5986) > (5986) 75 > (5986) B > (5986) 10 > (5986) MyriaScreenII > (5986) http://myriascreen.com/ > (5986) c1(oc(COc2c(OC)cccc2)cc1)C(NCc1cnccc1)=O > (5986) {5-[(2-methoxyphenoxy)methyl](2-furyl)}-N-(3-pyridylmethyl)carboxamide > (5986) 6 > (5986) 4 > (5986) 7 > (5986) -4.07849025726318 > (5986) 2.05788946151733 > (5986) 4 > (5986) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 6.6500 -2.7500 0.0000 C 0 0 0 0 0 0 6.4000 -1.7900 0.0000 O 0 0 0 0 0 0 5.4300 -1.5300 0.0000 C 0 0 0 0 0 0 5.2000 -0.5800 0.0000 C 0 0 0 0 0 0 4.2500 -0.3100 0.0000 C 0 0 0 0 0 0 3.5600 -0.9700 0.0000 C 0 0 0 0 0 0 2.5900 -0.6900 0.0000 C 0 0 0 0 0 0 2.3600 0.2800 0.0000 C 0 0 0 0 0 0 1.4100 0.5500 0.0000 N 0 0 0 0 0 0 1.1400 1.5200 0.0000 C 0 0 0 0 0 0 0.1700 1.7900 0.0000 C 0 0 0 0 0 0 -0.1300 2.7300 0.0000 C 0 0 0 0 0 0 -1.1400 2.7000 0.0000 C 0 0 0 0 0 0 -1.4400 1.7500 0.0000 C 0 0 0 0 0 0 -2.4000 1.5500 0.0000 C 0 0 0 0 0 0 -2.7300 0.5800 0.0000 O 0 0 0 0 0 0 -3.7300 0.3400 0.0000 C 0 0 0 0 0 0 -4.4300 1.0500 0.0000 C 0 0 0 0 0 0 -5.3700 0.8100 0.0000 C 0 0 0 0 0 0 -5.6600 -0.1700 0.0000 C 0 0 0 0 0 0 -4.9300 -0.8900 0.0000 C 0 0 0 0 0 0 -3.9600 -0.6000 0.0000 C 0 0 0 0 0 0 -6.6500 -0.3600 0.0000 Cl 0 0 0 0 0 0 -4.1600 2.0700 0.0000 N 0 0 0 0 0 0 -4.8900 2.7500 0.0000 O 0 0 0 0 0 0 -3.2300 2.3600 0.0000 O 0 0 0 0 0 0 -0.6500 1.1600 0.0000 O 0 0 0 0 0 0 1.8500 2.2200 0.0000 O 0 0 0 0 0 0 3.7500 -1.9200 0.0000 C 0 0 0 0 0 0 4.7000 -2.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 30 2 0 4 5 2 0 5 6 1 0 6 7 1 0 6 29 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 28 2 0 11 12 2 0 11 27 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 27 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 24 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 24 25 2 0 24 26 1 0 29 30 1 0 M CHG 2 24 1 26 -1 M END > (5987) ST026007 > (5987) C21H19ClN2O6 > (5987) 430.844451904297 > (5987) > (5987) 75 > (5987) C > (5987) 10 > (5987) MyriaScreenII > (5987) http://myriascreen.com/ > (5987) COc1ccc(CCNC(c2oc(COc3c([N+]([O-])=O)cc(Cl)cc3)cc2)=O)cc1 > (5987) {5-[(4-chloro-2-nitrophenoxy)methyl](2-furyl)}-N-[2-(4-methoxyphenyl)ethyl]car boxamide > (5987) 8 > (5987) 4 > (5987) 6 > (5987) -5.15965986251831 > (5987) 4.74182367324829 > (5987) 6 > (5987) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.6100 1.1200 0.0000 C 0 0 0 0 0 0 1.6200 0.9800 0.0000 C 0 0 0 0 0 0 2.2600 1.7600 0.0000 O 0 0 0 0 0 0 2.0100 0.0200 0.0000 N 0 0 0 0 0 0 2.9900 -0.1100 0.0000 C 0 0 0 0 0 0 3.5700 0.7100 0.0000 C 0 0 0 0 0 0 4.5700 0.5700 0.0000 C 0 0 0 0 0 0 4.9700 -0.3400 0.0000 C 0 0 0 0 0 0 4.3600 -1.1700 0.0000 N 0 0 0 0 0 0 3.3800 -1.0300 0.0000 C 0 0 0 0 0 0 0.2100 1.9900 0.0000 C 0 0 0 0 0 0 -0.7600 1.9000 0.0000 C 0 0 0 0 0 0 -0.9800 0.9400 0.0000 C 0 0 0 0 0 0 -1.9200 0.6200 0.0000 C 0 0 0 0 0 0 -2.1300 -0.3400 0.0000 O 0 0 0 0 0 0 -3.1100 -0.6600 0.0000 C 0 0 0 0 0 0 -3.8700 0.0200 0.0000 C 0 0 0 0 0 0 -4.8200 -0.3400 0.0000 C 0 0 0 0 0 0 -4.9700 -1.3500 0.0000 C 0 0 0 0 0 0 -4.2100 -1.9900 0.0000 C 0 0 0 0 0 0 -3.2900 -1.6200 0.0000 C 0 0 0 0 0 0 -3.7000 1.0000 0.0000 Br 0 0 0 0 0 0 -0.1200 0.4300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 23 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 22 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (5988) ST026079 > (5988) C17H13BrN2O3 > (5988) 373.205902099609 > (5988) > (5988) 75 > (5988) D > (5988) 10 > (5988) MyriaScreenII > (5988) http://myriascreen.com/ > (5988) c1(C(Nc2cnccc2)=O)oc(COc2c(Br)cccc2)cc1 > (5988) {5-[(2-bromophenoxy)methyl](2-furyl)}-N-(3-pyridyl)carboxamide > (5988) 5 > (5988) 4 > (5988) 4 > (5988) -4.24123430252075 > (5988) 2.97716188430786 > (5988) 3 > (5988) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.4300 -0.6400 0.0000 C 0 0 0 0 0 0 0.5200 -1.0600 0.0000 C 0 0 0 0 0 0 -0.3000 -0.4700 0.0000 C 0 0 0 0 0 0 -1.2100 -0.8900 0.0000 C 0 0 0 0 0 0 -2.0100 -0.3200 0.0000 C 0 0 0 0 0 0 -2.9200 -0.7400 0.0000 C 0 0 0 0 0 0 -3.0200 -1.7300 0.0000 C 0 0 0 0 0 0 -2.2000 -2.3300 0.0000 C 0 0 0 0 0 0 -1.2900 -1.9000 0.0000 C 0 0 0 0 0 0 -3.9400 -2.1100 0.0000 Cl 0 0 0 0 0 0 -3.7200 -0.1700 0.0000 Cl 0 0 0 0 0 0 -0.2000 0.5200 0.0000 N 0 0 0 0 0 0 0.7200 0.9200 0.0000 C 0 0 0 0 0 0 1.5100 0.3400 0.0000 C 0 0 0 0 0 0 2.4500 0.7500 0.0000 C 0 0 0 0 0 0 2.5700 1.7300 0.0000 C 0 0 0 0 0 0 1.7400 2.3300 0.0000 C 0 0 0 0 0 0 0.8200 1.9100 0.0000 C 0 0 0 0 0 0 2.2600 -1.2700 0.0000 C 0 0 0 0 0 0 3.2000 -0.9600 0.0000 O 0 0 0 0 0 0 3.9400 -1.5900 0.0000 C 0 0 0 0 0 0 2.1500 -2.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 19 1 0 2 3 2 0 3 4 1 0 3 12 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 10 1 0 8 9 2 0 12 13 2 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 19 22 2 0 20 21 1 0 M END > (5989) ST026120 > (5989) C17H11Cl2NO2 > (5989) 332.185272216797 > (5989) > (5989) 75 > (5989) E > (5989) 10 > (5989) MyriaScreenII > (5989) http://myriascreen.com/ > (5989) c1(cc(c2cc(Cl)c(cc2)Cl)nc2c1cccc2)C(=O)OC > (5989) methyl 2-(3,4-dichlorophenyl)quinoline-4-carboxylate > (5989) 3 > (5989) 4 > (5989) 3 > (5989) -5.15449810028076 > (5989) 5.64911794662476 > (5989) 2 > (5989) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 2.2500 -2.3000 0.0000 C 0 0 0 0 0 0 1.4800 -1.6800 0.0000 C 0 0 0 0 0 0 1.6100 -0.6900 0.0000 C 0 0 0 0 0 0 2.5900 -0.3200 0.0000 C 0 0 0 0 0 0 2.7200 0.6400 0.0000 C 0 0 0 0 0 0 1.9400 1.3000 0.0000 C 0 0 0 0 0 0 2.1200 2.3000 0.0000 O 0 0 0 0 0 0 1.0100 0.9600 0.0000 O 0 0 0 0 0 0 0.2400 1.5800 0.0000 C 0 0 0 0 0 0 -0.6800 1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 O 0 0 0 0 0 0 -1.4400 1.8400 0.0000 N 0 0 0 0 0 0 -2.3900 1.4700 0.0000 C 0 0 0 0 0 0 -3.1800 2.1000 0.0000 N 0 0 0 0 0 0 -4.0100 1.5500 0.0000 N 0 0 0 0 0 0 -3.7600 0.6100 0.0000 C 0 0 0 0 0 0 -4.4200 -0.1500 0.0000 C 0 0 0 0 0 0 -5.4000 0.0100 0.0000 C 0 0 0 0 0 0 -4.1100 -1.1000 0.0000 C 0 0 0 0 0 0 -2.7400 0.5500 0.0000 S 0 0 0 0 0 0 3.6600 1.0000 0.0000 C 0 0 0 0 0 0 4.4500 0.3600 0.0000 C 0 0 0 0 0 0 5.4000 0.7600 0.0000 C 0 0 0 0 0 0 4.2900 -0.6000 0.0000 N 0 0 0 0 0 0 3.3400 -0.9700 0.0000 C 0 0 0 0 0 0 3.1800 -1.9400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 26 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 25 1 0 5 6 1 0 5 21 2 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 13 20 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 1 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 M END > (5990) ST026124 > (5990) C18H18N4O3S > (5990) 370.432067871094 > (5990) > (5990) 75 > (5990) F > (5990) 10 > (5990) MyriaScreenII > (5990) http://myriascreen.com/ > (5990) c1ccc2c(C(OCC(Nc3sc(nn3)C(C)C)=O)=O)cc(nc2c1)C > (5990) {N-[5-(methylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl}methyl 2-methylquinoline-4 -carboxylate > (5990) 7 > (5990) 4 > (5990) 5 > (5990) -4.34057950973511 > (5990) 2.29671502113342 > (5990) 3 > (5990) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 4.1200 -2.7500 0.0000 C 0 0 0 0 0 0 3.6400 -3.6100 0.0000 C 0 0 0 0 0 0 2.6300 -3.6100 0.0000 C 0 0 0 0 0 0 2.1500 -2.7500 0.0000 C 0 0 0 0 0 0 2.6300 -1.9000 0.0000 C 0 0 0 0 0 0 3.6400 -1.9000 0.0000 C 0 0 0 0 0 0 2.1200 -1.0200 0.0000 C 0 0 0 0 0 0 1.1200 -1.0200 0.0000 N 0 0 0 0 0 0 0.6100 -0.1600 0.0000 C 0 0 0 0 0 0 1.0900 0.7100 0.0000 C 0 0 0 0 0 0 0.5900 1.5800 0.0000 C 0 0 0 0 0 0 -0.4200 1.5800 0.0000 C 0 0 0 0 0 0 -0.9100 0.7100 0.0000 C 0 0 0 0 0 0 -0.4000 -0.1600 0.0000 C 0 0 0 0 0 0 -0.9200 2.4400 0.0000 S 0 0 0 0 0 0 -1.5300 3.3200 0.0000 O 0 0 0 0 0 0 -0.1000 2.9800 0.0000 O 0 0 0 0 0 0 -1.6900 1.9100 0.0000 N 0 0 0 0 0 0 -2.5600 2.3800 0.0000 C 0 0 0 0 0 0 -2.6800 3.3700 0.0000 C 0 0 0 0 0 0 -3.6600 3.5800 0.0000 C 0 0 0 0 0 0 -4.0700 4.4900 0.0000 C 0 0 0 0 0 0 -4.1500 2.7100 0.0000 N 0 0 0 0 0 0 -3.5100 1.9700 0.0000 O 0 0 0 0 0 0 -1.9400 4.0300 0.0000 C 0 0 0 0 0 0 2.6300 -0.1400 0.0000 O 0 0 0 0 0 0 4.1500 -4.4900 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 27 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 26 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 20 25 1 0 21 22 1 0 21 23 2 0 23 24 1 0 M END > (5991) ST026132 > (5991) C18H16ClN3O4S > (5991) 405.861572265625 > (5991) > (5991) 75 > (5991) G > (5991) 10 > (5991) MyriaScreenII > (5991) http://myriascreen.com/ > (5991) c1cc(C(=O)Nc2ccc(S(Nc3c(c(C)no3)C)(=O)=O)cc2)ccc1Cl > (5991) N-(4-{[(3,4-dimethylisoxazol-5-yl)amino]sulfonyl}phenyl)(4-chlorophenyl)carbox amide > (5991) 7 > (5991) 4 > (5991) 0 > (5991) -4.60817098617554 > (5991) 3.48017311096191 > (5991) 4 > (5991) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.9100 0.0000 C 0 0 0 0 0 0 -0.4300 0.0300 0.0000 C 0 0 0 0 0 0 0.4100 0.5100 0.0000 C 0 0 0 0 0 0 1.2300 0.0300 0.0000 C 0 0 0 0 0 0 1.2300 -0.9100 0.0000 C 0 0 0 0 0 0 2.1100 -1.4100 0.0000 N 0 0 0 0 0 0 0.4100 -1.3800 0.0000 O 0 0 0 0 0 0 2.1100 0.5300 0.0000 C 0 0 0 0 0 0 2.9700 1.0200 0.0000 N 0 0 0 0 0 0 0.4100 1.5100 0.0000 C 0 0 0 0 0 0 1.2200 1.9800 0.0000 C 0 0 0 0 0 0 1.2200 2.9400 0.0000 C 0 0 0 0 0 0 0.4100 3.4000 0.0000 C 0 0 0 0 0 0 -0.4200 2.9400 0.0000 C 0 0 0 0 0 0 -0.4200 1.9800 0.0000 C 0 0 0 0 0 0 2.0700 3.4500 0.0000 N 0 0 0 0 0 0 2.0500 4.4400 0.0000 O 0 0 0 0 0 0 2.9000 2.9500 0.0000 O 0 0 0 0 0 0 -2.1000 0.0300 0.0000 C 0 0 0 0 0 0 -2.9700 0.5200 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9100 0.0000 N 0 0 0 0 0 0 -1.2600 -1.3800 0.0000 N 0 0 0 0 0 0 -1.2600 -2.4000 0.0000 C 0 0 0 0 0 0 -0.3800 -2.9000 0.0000 C 0 0 0 0 0 0 -0.3800 -3.9200 0.0000 C 0 0 0 0 0 0 -1.2600 -4.4400 0.0000 C 0 0 0 0 0 0 -2.1300 -3.9400 0.0000 C 0 0 0 0 0 0 -2.1300 -2.9000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 16 17 2 0 16 18 1 0 19 20 1 0 19 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 23 28 2 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 M CHG 2 16 1 18 -1 M END > (5992) ST026137 > (5992) C20H15N5O3 > (5992) 373.371002197266 > (5992) > (5992) 75 > (5992) H > (5992) 10 > (5992) MyriaScreenII > (5992) http://myriascreen.com/ > (5992) c12c(C(c3cc([N+]([O-])=O)ccc3)C(=C(O2)N)C#N)c(C)nn1c1ccccc1 > (5992) 6-amino-3-methyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carboni trile > (5992) 8 > (5992) 4 > (5992) 1 > (5992) -4.73735284805298 > (5992) 3.94173669815063 > (5992) 3 > (5992) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 3.4500 -0.6400 0.0000 N 0 0 0 0 0 0 3.1600 0.3400 0.0000 C 0 0 0 0 0 0 3.9800 0.8900 0.0000 N 0 0 0 0 0 0 4.7700 0.2800 0.0000 N 0 0 0 0 0 0 4.4500 -0.6700 0.0000 N 0 0 0 0 0 0 2.2100 0.6300 0.0000 S 0 0 0 0 0 0 1.3400 0.1300 0.0000 C 0 0 0 0 0 0 0.4700 0.6300 0.0000 C 0 0 0 0 0 0 -0.4200 0.1000 0.0000 C 0 0 0 0 0 0 -1.2900 0.6000 0.0000 C 0 0 0 0 0 0 -1.2900 1.6300 0.0000 C 0 0 0 0 0 0 -2.1600 2.1300 0.0000 C 0 0 0 0 0 0 -3.0300 1.6000 0.0000 N 0 0 0 0 0 0 -3.9000 2.1000 0.0000 C 0 0 0 0 0 0 -4.7700 1.6000 0.0000 C 0 0 0 0 0 0 -4.7700 0.6300 0.0000 O 0 0 0 0 0 0 -3.9000 0.1300 0.0000 C 0 0 0 0 0 0 -3.0300 0.6300 0.0000 C 0 0 0 0 0 0 -2.1600 3.1300 0.0000 O 0 0 0 0 0 0 -0.4200 2.1300 0.0000 C 0 0 0 0 0 0 0.4700 1.6000 0.0000 C 0 0 0 0 0 0 2.8600 -1.4300 0.0000 C 0 0 0 0 0 0 3.2600 -2.3400 0.0000 C 0 0 0 0 0 0 2.6800 -3.1300 0.0000 C 0 0 0 0 0 0 1.6900 -3.0200 0.0000 C 0 0 0 0 0 0 1.2900 -2.1200 0.0000 C 0 0 0 0 0 0 1.8700 -1.3200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 22 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 21 2 0 9 10 2 0 10 11 1 0 11 12 1 0 11 20 2 0 12 13 1 0 12 19 2 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 20 21 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (5993) ST026203 > (5993) C19H19N5O2S > (5993) 381.458374023438 > (5993) > (5993) 75 > (5993) A > (5993) 11 > (5993) MyriaScreenII > (5993) http://myriascreen.com/ > (5993) n1(c(nnn1)SCc1ccc(C(N2CCOCC2)=O)cc1)c1ccccc1 > (5993) morpholin-4-yl 4-[(1-phenyl(1,2,3,4-tetraazol-5-ylthio))methyl]phenyl ketone > (5993) 7 > (5993) 4 > (5993) 2 > (5993) -4.69225788116455 > (5993) 3.03962850570679 > (5993) 2 > (5993) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 25 0 0 0 0 0 0 0 0999 V2000 -3.4000 -0.7900 0.0000 C 0 0 0 0 0 0 -4.2600 -0.2900 0.0000 C 0 0 0 0 0 0 -4.2600 0.7100 0.0000 C 0 0 0 0 0 0 -3.4000 1.2100 0.0000 C 0 0 0 0 0 0 -2.5300 0.7100 0.0000 C 0 0 0 0 0 0 -2.5300 -0.2900 0.0000 C 0 0 0 0 0 0 -1.6600 -0.7900 0.0000 N 0 0 0 0 0 0 -1.6600 -1.7900 0.0000 O 0 0 0 0 0 0 -0.8000 -0.2900 0.0000 O 0 0 0 0 0 0 -1.6600 0.2100 0.0000 N 0 0 0 0 0 0 -0.8100 0.7300 0.0000 C 0 0 0 0 0 0 0.0700 0.2400 0.0000 C 0 0 0 0 0 0 0.9200 0.7600 0.0000 C 0 0 0 0 0 0 1.8000 0.2700 0.0000 N 0 0 0 0 0 0 2.6600 0.7900 0.0000 C 0 0 0 0 0 0 3.5300 0.3000 0.0000 C 0 0 0 0 0 0 4.4000 0.8000 0.0000 O 0 0 0 0 0 0 5.2600 0.3000 0.0000 C 0 0 0 0 0 0 6.1300 0.8000 0.0000 C 0 0 0 0 0 0 5.2600 -0.6900 0.0000 O 0 0 0 0 0 0 2.6600 1.7900 0.0000 O 0 0 0 0 0 0 -5.1300 -0.7900 0.0000 C 0 0 0 0 0 0 -5.1300 -1.7900 0.0000 F 0 0 0 0 0 0 -5.9900 -0.2900 0.0000 F 0 0 0 0 0 0 -6.1300 -0.7900 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 22 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 2 0 22 23 1 0 22 24 1 0 22 25 1 0 M CHG 2 7 1 9 -1 M END > (5994) ST026254 > (5994) C14H16F3N3O5 > (5994) 363.29345703125 > (5994) > (5994) 75 > (5994) B > (5994) 11 > (5994) MyriaScreenII > (5994) http://myriascreen.com/ > (5994) c1c(ccc(c1[N+]([O-])=O)NCCCNC(COC(C)=O)=O)C(F)(F)F > (5994) [N-(3-{[2-nitro-4-(trifluoromethyl)phenyl]amino}propyl)carbamoyl]methyl acetat e > (5994) 8 > (5994) 4 > (5994) 7 > (5994) -3.70318579673767 > (5994) 1.63389384746552 > (5994) 5 > (5994) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -3.1000 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.8700 0.0000 C 0 0 0 0 0 0 -1.6000 0.8700 0.0000 C 0 0 0 0 0 0 -1.1000 0.0000 0.0000 C 0 0 0 0 0 0 -1.6000 -0.8700 0.0000 C 0 0 0 0 0 0 -2.6000 -0.8700 0.0000 C 0 0 0 0 0 0 -1.1000 -1.7300 0.0000 Br 0 0 0 0 0 0 -0.2300 0.5000 0.0000 N 0 0 0 0 0 0 0.6300 0.0000 0.0000 C 0 0 0 0 0 0 1.5000 0.5000 0.0000 C 0 0 0 0 0 0 2.3700 0.0000 0.0000 O 0 0 0 0 0 0 3.2300 0.5000 0.0000 C 0 0 0 0 0 0 4.1000 0.0000 0.0000 C 0 0 0 0 0 0 3.2300 1.5000 0.0000 O 0 0 0 0 0 0 0.6300 -1.0000 0.0000 O 0 0 0 0 0 0 -1.1000 1.7300 0.0000 Br 0 0 0 0 0 0 -4.1000 0.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 3 4 2 0 3 16 1 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 9 10 1 0 9 15 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 M END > (5995) ST026256 > (5995) C11H11Br2NO3 > (5995) 365.021270751953 > (5995) > (5995) 75 > (5995) C > (5995) 11 > (5995) MyriaScreenII > (5995) http://myriascreen.com/ > (5995) c1(cc(c(c(c1)Br)NC(COC(C)=O)=O)Br)C > (5995) [N-(2,6-dibromo-4-methylphenyl)carbamoyl]methyl acetate > (5995) 4 > (5995) 4 > (5995) 3 > (5995) -3.76469779014587 > (5995) 2.44622039794922 > (5995) 3 > (5995) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -2.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.8000 0.6200 0.0000 C 0 0 0 0 0 0 -0.8000 0.6200 0.0000 C 0 0 0 0 0 0 -0.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8000 -1.1200 0.0000 C 0 0 0 0 0 0 -1.8000 -1.1200 0.0000 C 0 0 0 0 0 0 0.5700 0.2500 0.0000 N 0 0 0 0 0 0 1.4300 -0.2500 0.0000 C 0 0 0 0 0 0 2.3000 0.2500 0.0000 C 0 0 0 0 0 0 3.1700 -0.2500 0.0000 O 0 0 0 0 0 0 4.0300 0.2500 0.0000 C 0 0 0 0 0 0 4.9000 -0.2500 0.0000 C 0 0 0 0 0 0 4.0300 1.2500 0.0000 O 0 0 0 0 0 0 1.4300 -1.2500 0.0000 O 0 0 0 0 0 0 -3.1700 0.2500 0.0000 N 0 0 0 0 0 0 -4.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -4.9000 0.2500 0.0000 C 0 0 0 0 0 0 -4.0300 -1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 15 16 1 0 16 17 1 0 16 18 2 0 M END > (5996) ST026260 > (5996) C12H14N2O4 > (5996) 250.254241943359 > (5996) > (5996) 75 > (5996) D > (5996) 11 > (5996) MyriaScreenII > (5996) http://myriascreen.com/ > (5996) c1(ccc(cc1)NC(COC(C)=O)=O)NC(C)=O > (5996) {N-[4-(acetylamino)phenyl]carbamoyl}methyl acetate > (5996) 6 > (5996) 4 > (5996) 3 > (5996) -2.86232900619507 > (5996) -0.236766487360001 > (5996) 4 > (5996) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 29 0 0 0 0 0 0 0 0999 V2000 -2.5900 0.5000 0.0000 C 0 0 0 0 0 0 -2.5900 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7200 -1.0100 0.0000 C 0 0 0 0 0 0 -0.8500 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8500 0.5000 0.0000 C 0 0 0 0 0 0 -1.7200 1.0100 0.0000 C 0 0 0 0 0 0 -1.7200 2.0100 0.0000 O 0 0 0 0 0 0 -0.8500 2.5100 0.0000 C 0 0 0 0 0 0 0.0100 2.0100 0.0000 C 0 0 0 0 0 0 0.8700 2.5100 0.0000 C 0 0 0 0 0 0 0.0200 -1.0000 0.0000 C 0 0 0 0 0 0 0.8800 -0.5000 0.0000 S 0 0 0 0 0 0 1.7400 0.0100 0.0000 C 0 0 0 0 0 0 1.7300 1.0100 0.0000 C 0 0 0 0 0 0 2.5900 1.5200 0.0000 C 0 0 0 0 0 0 3.4600 1.0300 0.0000 C 0 0 0 0 0 0 4.3200 1.5400 0.0000 C 0 0 0 0 0 0 3.4700 0.0300 0.0000 C 0 0 0 0 0 0 2.6100 -0.4800 0.0000 C 0 0 0 0 0 0 0.8800 0.5000 0.0000 O 0 0 0 0 0 0 0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 -1.7200 -2.0000 0.0000 N 0 0 0 0 0 0 -2.5800 -2.5100 0.0000 O 0 0 0 0 0 0 -0.8600 -2.5100 0.0000 O 0 0 0 0 0 0 -3.4500 1.0000 0.0000 C 0 0 0 0 0 0 -4.3200 0.5000 0.0000 O 0 0 0 0 0 0 -4.3200 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 2.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 25 1 0 2 3 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 20 2 0 12 21 2 0 13 14 2 0 13 19 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 22 23 1 0 22 24 2 0 25 26 1 0 25 28 2 0 26 27 1 0 M CHG 2 22 1 23 -1 M END > (5997) ST026310 > (5997) C19H19NO7S > (5997) 405.428405761719 > (5997) > (5997) 75 > (5997) E > (5997) 11 > (5997) MyriaScreenII > (5997) http://myriascreen.com/ > (5997) c1(C(=O)OC)c(OCC=C)cc(CS(=O)(c2ccc(cc2)C)=O)c(c1)[N+]([O-])=O > (5997) methyl 4-{[(4-methylphenyl)sulfonyl]methyl}-5-nitro-2-prop-2-enyloxybenzoate > (5997) 8 > (5997) 4 > (5997) 7 > (5997) -5.13146448135376 > (5997) 4.69055843353271 > (5997) 7 > (5997) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 21 0 0 0 0 0 0 0 0999 V2000 -1.7300 -0.0100 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0100 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5100 0.0000 C 0 0 0 0 0 0 0.0000 -1.0100 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.4900 0.0000 C 0 0 0 0 0 0 0.8600 0.5000 0.0000 C 0 0 0 0 0 0 0.8500 1.5000 0.0000 C 0 0 0 0 0 0 1.7200 2.0100 0.0000 N 0 0 0 0 0 0 1.7200 3.0100 0.0000 O 0 0 0 0 0 0 2.5900 1.5100 0.0000 O 0 0 0 0 0 0 1.7300 0.0100 0.0000 C 0 0 0 0 0 0 2.5900 0.5100 0.0000 N 0 0 0 0 0 0 2.5900 1.1100 0.0000 O 0 0 0 0 0 0 3.4600 0.0200 0.0000 O 0 0 0 0 0 0 0.8700 -1.5100 0.0000 C 0 0 0 0 0 0 0.8700 -2.5100 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5100 0.0000 O 0 0 0 0 0 0 -1.7300 -3.0100 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5100 0.0000 O 0 0 0 0 0 0 -3.4600 -1.0100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 20 1 0 3 4 2 0 3 18 1 0 4 5 1 0 4 16 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 9 11 2 0 12 13 1 0 13 14 1 0 13 15 2 0 16 17 1 0 18 19 1 0 20 21 1 0 M CHG 4 9 1 10 -1 13 1 14 -1 M END > (5998) ST026315 > (5998) C13H18N2O6 > (5998) 298.295806884766 > (5998) > (5998) 75 > (5998) F > (5998) 11 > (5998) MyriaScreenII > (5998) http://myriascreen.com/ > (5998) c1cc(c(CC)c(c1OC)OC)C(C[N+]([O-])=O)C[N+]([O-])=O > (5998) 2-ethyl-3,4-dimethoxy-1-[2-nitro-1-(nitromethyl)ethyl]benzene > (5998) 8 > (5998) 4 > (5998) 6 > (5998) -4.00337505340576 > (5998) 2.78255319595337 > (5998) 6 > (5998) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.1600 0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -0.7500 0.0000 C 0 0 0 0 0 0 -1.2900 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4200 0.2600 0.0000 C 0 0 0 0 0 0 -1.2900 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 O 0 0 0 0 0 0 -2.1700 2.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 2.2400 0.0000 C 0 0 0 0 0 0 -4.7600 1.7400 0.0000 C 0 0 0 0 0 0 -4.7600 0.7400 0.0000 C 0 0 0 0 0 0 -3.8800 0.2400 0.0000 C 0 0 0 0 0 0 -3.0200 0.7500 0.0000 C 0 0 0 0 0 0 0.4400 -1.2500 0.0000 C 0 0 0 0 0 0 1.3100 -0.7500 0.0000 S 0 0 0 0 0 0 2.1700 -0.2400 0.0000 C 0 0 0 0 0 0 2.1600 0.7500 0.0000 C 0 0 0 0 0 0 3.0200 1.2600 0.0000 C 0 0 0 0 0 0 3.9000 0.7700 0.0000 C 0 0 0 0 0 0 4.7600 1.2700 0.0000 C 0 0 0 0 0 0 3.9000 -0.2300 0.0000 C 0 0 0 0 0 0 3.0400 -0.7400 0.0000 C 0 0 0 0 0 0 0.6000 -0.0400 0.0000 O 0 0 0 0 0 0 2.0100 -1.4500 0.0000 O 0 0 0 0 0 0 -1.2900 -2.2500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 26 1 0 4 5 1 0 4 15 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 1 0 16 24 2 0 16 25 2 0 17 18 1 0 17 23 2 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 M END > (5999) ST026320 > (5999) C21H21NO3S > (5999) 367.468688964844 > (5999) > (5999) 75 > (5999) G > (5999) 11 > (5999) MyriaScreenII > (5999) http://myriascreen.com/ > (5999) c1cc(c(CS(=O)(=O)c2ccc(cc2)C)cc1OCc1ccccc1)N > (5999) 1-({[2-amino-5-(phenylmethoxy)phenyl]methyl}sulfonyl)-4-methylbenzene > (5999) 4 > (5999) 4 > (5999) 4 > (5999) -5.34239673614502 > (5999) 5.39689970016479 > (5999) 3 > (5999) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.9300 -0.3500 0.0000 C 0 0 0 0 0 0 -1.9000 -0.5600 0.0000 C 0 0 0 0 0 0 -1.9800 -1.5600 0.0000 N 0 0 0 0 0 0 -1.0900 -1.9800 0.0000 O 0 0 0 0 0 0 -0.4100 -1.2200 0.0000 N 0 0 0 0 0 0 -2.6600 0.0900 0.0000 N 0 0 0 0 0 0 -3.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3600 0.3800 0.0000 O 0 0 0 0 0 0 -3.7800 -1.2400 0.0000 C 0 0 0 0 0 0 -0.6200 0.6200 0.0000 N 0 0 0 0 0 0 0.3800 0.8200 0.0000 C 0 0 0 0 0 0 0.6900 1.7700 0.0000 C 0 0 0 0 0 0 1.6600 1.9800 0.0000 C 0 0 0 0 0 0 2.3400 1.2200 0.0000 C 0 0 0 0 0 0 3.3100 1.4500 0.0000 C 0 0 0 0 0 0 3.9700 0.7200 0.0000 C 0 0 0 0 0 0 3.6800 -0.2200 0.0000 C 0 0 0 0 0 0 2.7100 -0.4600 0.0000 C 0 0 0 0 0 0 2.0300 0.2500 0.0000 C 0 0 0 0 0 0 4.3600 -0.9800 0.0000 O 0 0 0 0 0 0 4.0700 -1.9200 0.0000 C 0 0 0 0 0 0 1.0300 0.0900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 10 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 11 12 1 0 11 22 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 M END > (6000) ST026356 > (6000) C14H14N4O4 > (6000) 302.289733886719 > (6000) > (6000) 75 > (6000) H > (6000) 11 > (6000) MyriaScreenII > (6000) http://myriascreen.com/ > (6000) c1(c(non1)NC(=O)C)NC(/C=C/c1ccc(cc1)OC)=O > (6000) (2Z)-N-[4-(acetylamino)(1,2,5-oxadiazol-3-yl)]-3-(4-methoxyphenyl)prop-2-enami de > (6000) 8 > (6000) 4 > (6000) 1 > (6000) -3.23057270050049 > (6000) 0.380903840065002 > (6000) 4 > (6000) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.2600 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 1.6900 0.0000 C 0 0 0 0 0 0 2.1000 1.6900 0.0000 C 0 0 0 0 0 0 2.0900 0.7300 0.0000 C 0 0 0 0 0 0 2.9300 0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 2.1800 0.0000 C 0 0 0 0 0 0 -1.2500 1.6900 0.0000 C 0 0 0 0 0 0 -2.0900 2.1800 0.0000 C 0 0 0 0 0 0 -2.0900 3.1500 0.0000 C 0 0 0 0 0 0 -1.2500 3.6300 0.0000 C 0 0 0 0 0 0 -0.4200 3.1500 0.0000 C 0 0 0 0 0 0 -2.9300 1.6900 0.0000 C 0 0 0 0 0 0 1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 0.4200 -2.1800 0.0000 C 0 0 0 0 0 0 1.2600 -2.6600 0.0000 C 0 0 0 0 0 0 2.1000 -2.1800 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 1.2600 -3.6300 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (6001) L318469 > (6001) C16H14BrN3 > (6001) 328.211364746094 > (6001) > (6001) 76 > (6001) A > (6001) 2 > (6001) MyriaScreenII > (6001) http://myriascreen.com/ > (6001) n1(nc(cc1N)c1cc(ccc1)C)c1ccc(cc1)Br > (6001) 1-(4-bromophenyl)-3-(3-methylphenyl)pyrazole-5-ylamine > (6001) 3 > (6001) 3 > (6001) 1 > (6001) -5.05386304855347 > (6001) 6.07524156570435 > (6001) 0 > (6001) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.7300 0.0000 N 0 0 0 0 0 0 0.0000 1.6900 0.0000 C 0 0 0 0 0 0 1.6800 1.6900 0.0000 C 0 0 0 0 0 0 1.6700 0.7300 0.0000 C 0 0 0 0 0 0 2.5100 0.2400 0.0000 N 0 0 0 0 0 0 -0.8300 2.1800 0.0000 C 0 0 0 0 0 0 -1.6700 1.6900 0.0000 C 0 0 0 0 0 0 -2.5100 2.1800 0.0000 C 0 0 0 0 0 0 -2.5100 3.1500 0.0000 C 0 0 0 0 0 0 -1.6700 3.6300 0.0000 C 0 0 0 0 0 0 -0.8300 3.1500 0.0000 C 0 0 0 0 0 0 -1.6700 0.7300 0.0000 C 0 0 0 0 0 0 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -2.1800 0.0000 C 0 0 0 0 0 0 0.8400 -2.6600 0.0000 C 0 0 0 0 0 0 1.6800 -2.1800 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -3.6300 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 13 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (6002) L318477 > (6002) C16H14BrN3 > (6002) 328.211364746094 > (6002) > (6002) 76 > (6002) B > (6002) 2 > (6002) MyriaScreenII > (6002) http://myriascreen.com/ > (6002) n1(nc(cc1N)c1c(cccc1)C)c1ccc(cc1)Br > (6002) 1-(4-bromophenyl)-3-(2-methylphenyl)pyrazole-5-ylamine > (6002) 3 > (6002) 3 > (6002) 1 > (6002) -5.03582239151001 > (6002) 6.01336574554443 > (6002) 0 > (6002) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -3.3600 0.2400 0.0000 C 0 0 0 0 0 0 -3.3600 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 N 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 -0.2400 0.0000 S 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.2100 0.0000 O 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 O 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 3.3600 0.2400 0.0000 C 0 0 0 0 0 0 4.2000 -0.2400 0.0000 C 0 0 0 0 0 0 4.2000 -1.2100 0.0000 C 0 0 0 0 0 0 3.3600 -1.7000 0.0000 C 0 0 0 0 0 0 2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 5.0400 -1.7000 0.0000 Cl 0 0 0 0 0 0 -4.2000 1.7000 0.0000 C 0 0 0 0 0 0 -5.0400 1.2100 0.0000 C 0 0 0 0 0 0 -5.0400 0.2400 0.0000 C 0 0 0 0 0 0 -4.2000 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (6003) L319791 > (6003) C15H11ClN2O2S > (6003) 318.783325195313 > (6003) > (6003) 76 > (6003) C > (6003) 2 > (6003) MyriaScreenII > (6003) http://myriascreen.com/ > (6003) c12c(nc(s1)NC(=O)COc1ccc(cc1)Cl)cccc2 > (6003) N-benzothiazol-2-yl-2-(4-chlorophenoxy)acetamide > (6003) 4 > (6003) 4 > (6003) 2 > (6003) -4.3569164276123 > (6003) 3.38727736473084 > (6003) 2 > (6003) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 N 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 F 0 0 0 0 0 0 3.4600 2.2500 0.0000 F 0 0 0 0 0 0 5.2000 1.2500 0.0000 F 0 0 0 0 0 0 -0.8700 0.7500 0.0000 O 0 0 0 0 0 0 -4.3300 -2.2500 0.0000 C 0 0 0 0 0 0 -5.2000 -1.7500 0.0000 C 0 0 0 0 0 0 -5.2000 -0.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 20 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 19 1 0 15 16 2 0 15 18 1 0 16 17 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (6004) L321702 > (6004) C19H14F3NO > (6004) 329.321502685547 > (6004) > (6004) 76 > (6004) D > (6004) 2 > (6004) MyriaScreenII > (6004) http://myriascreen.com/ > (6004) c12c(ccc(c1)C(CCNc1ccc(c(c1F)F)F)=O)cccc2 > (6004) 1-(2-naphthyl)-3-[(2,3,4-trifluorophenyl)amino]propan-1-one > (6004) 2 > (6004) 4 > (6004) 4 > (6004) -4.85532712936401 > (6004) 4.95925903320313 > (6004) 1 > (6004) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -3.3700 0.2400 0.0000 C 0 0 0 0 0 0 -3.3700 1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 S 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 3.3700 -1.7000 0.0000 C 0 0 0 0 0 0 4.2100 -1.2100 0.0000 C 0 0 0 0 0 0 4.2100 -0.2400 0.0000 C 0 0 0 0 0 0 3.3700 0.2400 0.0000 C 0 0 0 0 0 0 5.0500 -1.7000 0.0000 F 0 0 0 0 0 0 1.6800 1.2100 0.0000 O 0 0 0 0 0 0 1.6800 -0.7300 0.0000 O 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 O 0 0 0 0 0 0 -5.0500 1.2100 0.0000 O 0 0 0 0 0 0 -5.0500 0.2400 0.0000 C 0 0 0 0 0 0 -4.2100 -0.2400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 20 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 18 2 0 10 19 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 21 22 1 0 22 23 1 0 M END > (6005) L322334 > (6005) C16H13FO5S > (6005) 336.340637207031 > (6005) > (6005) 76 > (6005) E > (6005) 2 > (6005) MyriaScreenII > (6005) http://myriascreen.com/ > (6005) c12c(ccc(c1)C(CCS(c1ccc(cc1)F)(=O)=O)=O)OCO2 > (6005) 1-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-3-[(4-fluorophenyl)sulfonyl]propan-1-one > (6005) 5 > (6005) 4 > (6005) 4 > (6005) -4.01528406143188 > (6005) 2.12147045135498 > (6005) 5 > (6005) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -2.2500 0.0000 F 0 0 0 0 0 0 -0.8700 0.7500 0.0000 N 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 S 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 N 0 0 0 0 0 0 4.3300 0.7500 0.0000 C 0 0 0 0 0 0 4.3300 1.7500 0.0000 C 0 0 0 0 0 0 3.4600 2.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 F 0 0 0 0 0 0 -4.3300 -1.2500 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 3 4 2 0 3 19 1 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (6006) L322377 > (6006) C13H9F3N2OS > (6006) 298.288543701172 > (6006) > (6006) 76 > (6006) F > (6006) 2 > (6006) MyriaScreenII > (6006) http://myriascreen.com/ > (6006) c1(cc(c(cc1F)NC(=O)CSc1ncccc1)F)F > (6006) 2-(2-pyridylthio)-N-(2,4,5-trifluorophenyl)acetamide > (6006) 3 > (6006) 4 > (6006) 3 > (6006) -3.90950751304626 > (6006) 2.90403842926025 > (6006) 1 > (6006) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -2.1800 0.0000 C 0 0 0 0 0 0 0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 1.6800 -2.1800 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 1.6800 0.7300 0.0000 C 0 0 0 0 0 0 1.6800 1.7000 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 0.0000 0.7300 0.0000 N 0 0 0 0 0 0 -0.8400 2.1800 0.0000 C 0 0 0 0 0 0 -0.8400 3.1500 0.0000 C 0 0 0 0 0 0 -1.6800 3.6400 0.0000 C 0 0 0 0 0 0 -2.5200 3.1500 0.0000 C 0 0 0 0 0 0 -2.5200 2.1800 0.0000 C 0 0 0 0 0 0 -1.6800 1.7000 0.0000 C 0 0 0 0 0 0 -3.3600 3.6400 0.0000 F 0 0 0 0 0 0 2.5200 0.2400 0.0000 C 0 0 0 0 0 0 3.3600 0.7300 0.0000 O 0 0 0 0 0 0 2.5200 -0.7300 0.0000 O 0 0 0 0 0 0 0.8400 -3.6400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 22 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 19 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 1 0 19 21 2 0 M END > (6007) L323594 > (6007) C16H10ClFN2O2 > (6007) 316.718780517578 > (6007) > (6007) 76 > (6007) G > (6007) 2 > (6007) MyriaScreenII > (6007) http://myriascreen.com/ > (6007) c1cc(ccc1n1c(cc(n1)c1ccc(cc1)F)C(O)=O)Cl > (6007) 1-(4-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carboxylic acid > (6007) 4 > (6007) 4 > (6007) 2 > (6007) -4.66423082351685 > (6007) 5.04742813110352 > (6007) 2 > (6007) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.4100 -1.4100 0.0000 C 0 0 0 0 0 0 -0.4100 -2.3400 0.0000 C 0 0 0 0 0 0 0.4100 -2.8100 0.0000 C 0 0 0 0 0 0 1.2200 -2.3400 0.0000 C 0 0 0 0 0 0 1.2200 -1.4100 0.0000 C 0 0 0 0 0 0 0.4100 -0.9400 0.0000 C 0 0 0 0 0 0 0.4100 0.0000 0.0000 N 0 0 0 0 0 0 1.2200 0.4700 0.0000 C 0 0 0 0 0 0 1.2200 1.4100 0.0000 C 0 0 0 0 0 0 -0.4100 1.4100 0.0000 C 0 0 0 0 0 0 -0.4100 0.4700 0.0000 N 0 0 0 0 0 0 -1.2200 1.8800 0.0000 C 0 0 0 0 0 0 -1.2200 2.8100 0.0000 C 0 0 0 0 0 0 -2.8400 2.8100 0.0000 C 0 0 0 0 0 0 -2.8400 1.8800 0.0000 C 0 0 0 0 0 0 -2.0300 1.4100 0.0000 S 0 0 0 0 0 0 2.0300 0.0000 0.0000 C 0 0 0 0 0 0 2.8400 0.4700 0.0000 O 0 0 0 0 0 0 2.0300 -0.9400 0.0000 O 0 0 0 0 0 0 -1.2200 -0.9400 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 20 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 17 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 1 0 17 19 2 0 M END > (6008) L323853 > (6008) C14H9FN2O2S > (6008) 288.302154541016 > (6008) > (6008) 76 > (6008) H > (6008) 2 > (6008) MyriaScreenII > (6008) http://myriascreen.com/ > (6008) c1(ccccc1n1c(cc(n1)c1cccs1)C(O)=O)F > (6008) 1-(2-fluorophenyl)-3-(2-thienyl)pyrazole-5-carboxylic acid > (6008) 4 > (6008) 4 > (6008) 3 > (6008) -4.27301502227783 > (6008) 4.14965200424194 > (6008) 2 > (6008) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.4100 -0.9400 0.0000 C 0 0 0 0 0 0 -0.4100 -1.8800 0.0000 C 0 0 0 0 0 0 0.4100 -2.3500 0.0000 C 0 0 0 0 0 0 1.2200 -1.8800 0.0000 C 0 0 0 0 0 0 1.2200 -0.9400 0.0000 C 0 0 0 0 0 0 0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 0.4100 0.4700 0.0000 N 0 0 0 0 0 0 1.2200 0.9400 0.0000 C 0 0 0 0 0 0 1.2200 1.8800 0.0000 C 0 0 0 0 0 0 -0.4100 1.8800 0.0000 C 0 0 0 0 0 0 -0.4100 0.9400 0.0000 N 0 0 0 0 0 0 -1.2200 2.3500 0.0000 C 0 0 0 0 0 0 -1.2200 3.2900 0.0000 C 0 0 0 0 0 0 -2.8500 3.2900 0.0000 C 0 0 0 0 0 0 -2.8500 2.3500 0.0000 C 0 0 0 0 0 0 -2.0400 1.8800 0.0000 S 0 0 0 0 0 0 2.0400 0.4700 0.0000 C 0 0 0 0 0 0 2.8500 0.9400 0.0000 O 0 0 0 0 0 0 2.0400 -0.4700 0.0000 O 0 0 0 0 0 0 0.4100 -3.2900 0.0000 F 0 0 0 0 0 0 -1.2200 -0.4700 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 21 1 0 2 3 2 0 3 4 1 0 3 20 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 17 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 1 0 17 19 2 0 M END > (6009) L323918 > (6009) C14H8F2N2O2S > (6009) 306.292602539063 > (6009) > (6009) 76 > (6009) A > (6009) 3 > (6009) MyriaScreenII > (6009) http://myriascreen.com/ > (6009) c1(cc(ccc1n1c(cc(n1)c1cccs1)C(O)=O)F)F > (6009) 1-(2,4-difluorophenyl)-3-(2-thienyl)pyrazole-5-carboxylic acid > (6009) 4 > (6009) 4 > (6009) 3 > (6009) -4.26797437667847 > (6009) 4.08604335784912 > (6009) 2 > (6009) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.4100 -0.9400 0.0000 C 0 0 0 0 0 0 -0.4100 -1.8800 0.0000 C 0 0 0 0 0 0 0.4100 -2.3500 0.0000 C 0 0 0 0 0 0 1.2200 -1.8800 0.0000 C 0 0 0 0 0 0 1.2200 -0.9400 0.0000 C 0 0 0 0 0 0 0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 0.4100 0.4700 0.0000 N 0 0 0 0 0 0 1.2200 0.9400 0.0000 C 0 0 0 0 0 0 1.2200 1.8800 0.0000 C 0 0 0 0 0 0 -0.4100 1.8800 0.0000 C 0 0 0 0 0 0 -0.4100 0.9400 0.0000 N 0 0 0 0 0 0 -1.2200 2.3500 0.0000 C 0 0 0 0 0 0 -1.2200 3.2900 0.0000 C 0 0 0 0 0 0 -2.8500 3.2900 0.0000 C 0 0 0 0 0 0 -2.8500 2.3500 0.0000 C 0 0 0 0 0 0 -2.0400 1.8800 0.0000 S 0 0 0 0 0 0 2.0400 0.4700 0.0000 C 0 0 0 0 0 0 2.8500 0.9400 0.0000 O 0 0 0 0 0 0 2.0400 -0.4700 0.0000 O 0 0 0 0 0 0 0.4100 -3.2900 0.0000 F 0 0 0 0 0 0 -1.2200 -2.3500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 21 1 0 3 4 1 0 3 20 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 17 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 1 0 17 19 2 0 M END > (6010) L323926 > (6010) C14H8ClFN2O2S > (6010) 322.746917724609 > (6010) > (6010) 76 > (6010) B > (6010) 3 > (6010) MyriaScreenII > (6010) http://myriascreen.com/ > (6010) c1c(c(ccc1n1c(cc(n1)c1cccs1)C(O)=O)F)Cl > (6010) 1-(3-chloro-4-fluorophenyl)-3-(2-thienyl)pyrazole-5-carboxylic acid > (6010) 4 > (6010) 4 > (6010) 3 > (6010) -4.49025917053223 > (6010) 4.58462190628052 > (6010) 2 > (6010) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.4100 -0.9400 0.0000 C 0 0 0 0 0 0 -0.4100 -1.8800 0.0000 C 0 0 0 0 0 0 0.4100 -2.3400 0.0000 C 0 0 0 0 0 0 1.2200 -1.8800 0.0000 C 0 0 0 0 0 0 1.2200 -0.9400 0.0000 C 0 0 0 0 0 0 0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 0.4100 0.4700 0.0000 N 0 0 0 0 0 0 1.2200 0.9400 0.0000 C 0 0 0 0 0 0 1.2200 1.8800 0.0000 C 0 0 0 0 0 0 -0.4100 1.8800 0.0000 C 0 0 0 0 0 0 -0.4100 0.9400 0.0000 N 0 0 0 0 0 0 -1.2200 2.3400 0.0000 C 0 0 0 0 0 0 -2.0300 1.8800 0.0000 S 0 0 0 0 0 0 -2.8400 2.3400 0.0000 C 0 0 0 0 0 0 -2.8400 3.2800 0.0000 C 0 0 0 0 0 0 -1.2200 3.2800 0.0000 C 0 0 0 0 0 0 2.0300 0.4700 0.0000 C 0 0 0 0 0 0 2.8400 0.9400 0.0000 O 0 0 0 0 0 0 2.0300 -0.4700 0.0000 O 0 0 0 0 0 0 0.4100 -3.2800 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 20 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 17 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 1 0 17 19 2 0 M END > (6011) L324256 > (6011) C14H9BrN2O2S > (6011) 349.207733154297 > (6011) > (6011) 76 > (6011) C > (6011) 3 > (6011) MyriaScreenII > (6011) http://myriascreen.com/ > (6011) c1cc(ccc1n1c(cc(n1)c1sccc1)C(O)=O)Br > (6011) 1-(4-bromophenyl)-3-(2-thienyl)pyrazole-5-carboxylic acid > (6011) 4 > (6011) 4 > (6011) 3 > (6011) -4.57505035400391 > (6011) 4.81423330307007 > (6011) 2 > (6011) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.4200 0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 0.7300 0.0000 N 0 0 0 0 0 0 -0.4200 1.7000 0.0000 C 0 0 0 0 0 0 1.2600 1.7000 0.0000 C 0 0 0 0 0 0 1.2500 0.7300 0.0000 C 0 0 0 0 0 0 2.1000 2.1800 0.0000 C 0 0 0 0 0 0 2.9400 1.7000 0.0000 O 0 0 0 0 0 0 -1.2600 2.1800 0.0000 C 0 0 0 0 0 0 -2.1000 1.7000 0.0000 C 0 0 0 0 0 0 -2.9400 2.1800 0.0000 C 0 0 0 0 0 0 -2.9400 3.1500 0.0000 C 0 0 0 0 0 0 -2.1000 3.6400 0.0000 C 0 0 0 0 0 0 -1.2600 3.1500 0.0000 C 0 0 0 0 0 0 0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -2.1800 0.0000 C 0 0 0 0 0 0 0.4200 -2.6700 0.0000 C 0 0 0 0 0 0 1.2600 -2.1800 0.0000 C 0 0 0 0 0 0 1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 0.4200 -3.6400 0.0000 F 0 0 0 0 0 0 -1.2600 -0.7300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 14 19 1 0 15 16 1 0 15 21 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (6012) L324299 > (6012) C16H12F2N2O > (6012) 286.280975341797 > (6012) > (6012) 76 > (6012) D > (6012) 3 > (6012) MyriaScreenII > (6012) http://myriascreen.com/ > (6012) n1(nc(c(c1)CO)c1ccccc1)c1c(cc(cc1)F)F > (6012) [1-(2,4-difluorophenyl)-3-phenylpyrazol-4-yl]methan-1-ol > (6012) 3 > (6012) 4 > (6012) 2 > (6012) -4.40031290054321 > (6012) 4.10567712783813 > (6012) 1 > (6012) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.7300 0.0000 N 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 0.7300 0.0000 C 0 0 0 0 0 0 2.5200 2.1800 0.0000 C 0 0 0 0 0 0 3.3600 1.7000 0.0000 O 0 0 0 0 0 0 -0.8400 2.1800 0.0000 C 0 0 0 0 0 0 -1.6800 1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 2.1800 0.0000 C 0 0 0 0 0 0 -2.5200 3.1500 0.0000 C 0 0 0 0 0 0 -1.6800 3.6400 0.0000 C 0 0 0 0 0 0 -0.8400 3.1500 0.0000 C 0 0 0 0 0 0 -3.3600 3.6400 0.0000 Br 0 0 0 0 0 0 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -2.1800 0.0000 C 0 0 0 0 0 0 0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 1.6800 -2.1800 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -3.6400 0.0000 F 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 15 20 1 0 16 17 1 0 16 22 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (6013) L324329 > (6013) C16H11BrF2N2O > (6013) 365.177032470703 > (6013) > (6013) 76 > (6013) E > (6013) 3 > (6013) MyriaScreenII > (6013) http://myriascreen.com/ > (6013) n1(nc(c(c1)CO)c1ccc(cc1)Br)c1c(cc(cc1)F)F > (6013) [1-(2,4-difluorophenyl)-3-(4-bromophenyl)pyrazol-4-yl]methan-1-ol > (6013) 3 > (6013) 4 > (6013) 2 > (6013) -4.66977500915527 > (6013) 4.63840103149414 > (6013) 1 > (6013) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 1.2600 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 1.7000 0.0000 C 0 0 0 0 0 0 2.1000 1.7000 0.0000 C 0 0 0 0 0 0 2.1000 0.7300 0.0000 C 0 0 0 0 0 0 2.9500 2.1900 0.0000 C 0 0 0 0 0 0 3.7900 1.7000 0.0000 O 0 0 0 0 0 0 -0.4200 2.1900 0.0000 C 0 0 0 0 0 0 -1.2600 1.7000 0.0000 C 0 0 0 0 0 0 -2.1000 2.1900 0.0000 C 0 0 0 0 0 0 -2.1000 3.1600 0.0000 C 0 0 0 0 0 0 -1.2600 3.6400 0.0000 C 0 0 0 0 0 0 -0.4200 3.1600 0.0000 C 0 0 0 0 0 0 -2.9500 3.6400 0.0000 O 0 0 0 0 0 0 -3.7900 3.1600 0.0000 C 0 0 0 0 0 0 1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 0.4200 -2.1900 0.0000 C 0 0 0 0 0 0 1.2600 -2.6700 0.0000 C 0 0 0 0 0 0 2.1100 -2.1900 0.0000 C 0 0 0 0 0 0 2.1100 -1.2100 0.0000 C 0 0 0 0 0 0 1.2600 -3.6400 0.0000 F 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 23 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (6014) L324337 > (6014) C17H14F2N2O2 > (6014) 316.307250976563 > (6014) > (6014) 76 > (6014) F > (6014) 3 > (6014) MyriaScreenII > (6014) http://myriascreen.com/ > (6014) n1(nc(c(c1)CO)c1ccc(cc1)OC)c1c(cc(cc1)F)F > (6014) [1-(2,4-difluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methan-1-ol > (6014) 4 > (6014) 4 > (6014) 2 > (6014) -4.43228578567505 > (6014) 3.82215809822083 > (6014) 2 > (6014) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.4200 0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 0.7300 0.0000 N 0 0 0 0 0 0 -0.4200 1.7000 0.0000 C 0 0 0 0 0 0 1.2600 1.7000 0.0000 C 0 0 0 0 0 0 1.2500 0.7300 0.0000 C 0 0 0 0 0 0 2.1000 2.1800 0.0000 C 0 0 0 0 0 0 2.9400 1.7000 0.0000 O 0 0 0 0 0 0 -1.2600 2.1800 0.0000 C 0 0 0 0 0 0 -2.1000 1.7000 0.0000 C 0 0 0 0 0 0 -2.9400 2.1800 0.0000 C 0 0 0 0 0 0 -2.9400 3.1500 0.0000 C 0 0 0 0 0 0 -2.1000 3.6400 0.0000 C 0 0 0 0 0 0 -1.2600 3.1500 0.0000 C 0 0 0 0 0 0 0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -2.1800 0.0000 C 0 0 0 0 0 0 0.4200 -2.6700 0.0000 C 0 0 0 0 0 0 1.2600 -2.1800 0.0000 C 0 0 0 0 0 0 1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 0.4200 -3.6400 0.0000 F 0 0 0 0 0 0 -1.2600 -2.6700 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (6015) L324345 > (6015) C16H12ClFN2O > (6015) 302.735260009766 > (6015) > (6015) 76 > (6015) G > (6015) 3 > (6015) MyriaScreenII > (6015) http://myriascreen.com/ > (6015) n1(nc(c(c1)CO)c1ccccc1)c1cc(c(cc1)F)Cl > (6015) [1-(3-chloro-4-fluorophenyl)-3-phenylpyrazol-4-yl]methan-1-ol > (6015) 3 > (6015) 4 > (6015) 2 > (6015) -4.61919736862183 > (6015) 4.60085535049438 > (6015) 1 > (6015) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.7300 0.0000 N 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 0.7300 0.0000 C 0 0 0 0 0 0 2.5200 2.1800 0.0000 C 0 0 0 0 0 0 3.3600 1.7000 0.0000 O 0 0 0 0 0 0 -0.8400 2.1800 0.0000 C 0 0 0 0 0 0 -1.6800 1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 2.1800 0.0000 C 0 0 0 0 0 0 -2.5200 3.1500 0.0000 C 0 0 0 0 0 0 -1.6800 3.6400 0.0000 C 0 0 0 0 0 0 -0.8400 3.1500 0.0000 C 0 0 0 0 0 0 -3.3600 3.6400 0.0000 Cl 0 0 0 0 0 0 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -2.1800 0.0000 C 0 0 0 0 0 0 0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 1.6800 -2.1800 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -3.6400 0.0000 F 0 0 0 0 0 0 -0.8400 -2.6700 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (6016) L324361 > (6016) C16H11Cl2FN2O > (6016) 337.180023193359 > (6016) > (6016) 76 > (6016) H > (6016) 3 > (6016) MyriaScreenII > (6016) http://myriascreen.com/ > (6016) n1(nc(c(c1)CO)c1ccc(cc1)Cl)c1cc(c(cc1)F)Cl > (6016) [1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]methan-1-ol > (6016) 3 > (6016) 4 > (6016) 2 > (6016) -4.80656957626343 > (6016) 4.95230770111084 > (6016) 1 > (6016) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.7300 0.0000 N 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 0.7300 0.0000 C 0 0 0 0 0 0 2.5200 2.1900 0.0000 C 0 0 0 0 0 0 3.3700 1.7000 0.0000 O 0 0 0 0 0 0 -0.8400 2.1900 0.0000 C 0 0 0 0 0 0 -1.6800 1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 2.1900 0.0000 C 0 0 0 0 0 0 -2.5200 3.1600 0.0000 C 0 0 0 0 0 0 -1.6800 3.6400 0.0000 C 0 0 0 0 0 0 -0.8400 3.1600 0.0000 C 0 0 0 0 0 0 0.0000 3.6400 0.0000 Cl 0 0 0 0 0 0 -3.3700 3.6400 0.0000 Cl 0 0 0 0 0 0 -3.3700 1.7000 0.0000 F 0 0 0 0 0 0 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -2.1900 0.0000 C 0 0 0 0 0 0 0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 1.6800 -2.1900 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -3.6400 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (6017) L324485 > (6017) C16H10Cl2F2N2O > (6017) 355.170471191406 > (6017) > (6017) 76 > (6017) A > (6017) 4 > (6017) MyriaScreenII > (6017) http://myriascreen.com/ > (6017) n1(nc(c(c1)CO)c1cc(c(cc1Cl)Cl)F)c1ccc(cc1)F > (6017) [3-(2,4-dichloro-5-fluorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methan-1-ol > (6017) 3 > (6017) 4 > (6017) 3 > (6017) -4.8161792755127 > (6017) 4.9242901802063 > (6017) 1 > (6017) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.8300 -1.6700 0.0000 N 0 0 0 0 0 0 0.0000 -1.2000 0.0000 N 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 1.6600 -0.2400 0.0000 C 0 0 0 0 0 0 1.6500 -1.2000 0.0000 C 0 0 0 0 0 0 2.4900 0.2400 0.0000 C 0 0 0 0 0 0 3.3100 -0.2400 0.0000 O 0 0 0 0 0 0 2.4900 1.2000 0.0000 O 0 0 0 0 0 0 -0.8300 0.2400 0.0000 C 0 0 0 0 0 0 -1.6600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.4900 0.2400 0.0000 C 0 0 0 0 0 0 -2.4900 1.2000 0.0000 C 0 0 0 0 0 0 -1.6600 1.6700 0.0000 C 0 0 0 0 0 0 -0.8300 1.2000 0.0000 C 0 0 0 0 0 0 -3.3100 1.6700 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 M END > (6018) L324558 > (6018) C10H7FN2O2 > (6018) 206.17626953125 > (6018) > (6018) 76 > (6018) B > (6018) 4 > (6018) MyriaScreenII > (6018) http://myriascreen.com/ > (6018) [nH]1nc(c(c1)C(O)=O)c1ccc(cc1)F > (6018) 3-(4-fluorophenyl)pyrazole-4-carboxylic acid > (6018) 4 > (6018) 4 > (6018) 2 > (6018) -3.12228512763977 > (6018) 2.05834341049194 > (6018) 2 > (6018) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.8300 -0.7200 0.0000 N 0 0 0 0 0 0 -1.6500 -0.2400 0.0000 N 0 0 0 0 0 0 -1.6500 0.7200 0.0000 C 0 0 0 0 0 0 0.0000 0.7200 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -0.7200 0.0000 C 0 0 0 0 0 0 0.8300 -1.6700 0.0000 C 0 0 0 0 0 0 1.6500 -2.1500 0.0000 C 0 0 0 0 0 0 2.4800 -1.6700 0.0000 C 0 0 0 0 0 0 2.4800 -0.7200 0.0000 C 0 0 0 0 0 0 1.6500 -0.2400 0.0000 C 0 0 0 0 0 0 3.3100 -2.1500 0.0000 Cl 0 0 0 0 0 0 -2.4800 1.2000 0.0000 C 0 0 0 0 0 0 -3.3100 0.7200 0.0000 O 0 0 0 0 0 0 -2.4800 2.1500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 13 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 1 0 13 15 2 0 M END > (6019) L324582 > (6019) C10H7ClN2O2 > (6019) 222.630554199219 > (6019) > (6019) 76 > (6019) C > (6019) 4 > (6019) MyriaScreenII > (6019) http://myriascreen.com/ > (6019) [nH]1nc(cc1c1ccc(cc1)Cl)C(O)=O > (6019) 5-(4-chlorophenyl)pyrazole-3-carboxylic acid > (6019) 4 > (6019) 4 > (6019) 2 > (6019) -3.35676217079163 > (6019) 2.63248991966248 > (6019) 2 > (6019) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.8300 -1.2000 0.0000 O 0 0 0 0 0 0 0.0000 -0.7200 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 1.6600 0.2400 0.0000 C 0 0 0 0 0 0 1.6500 -0.7200 0.0000 C 0 0 0 0 0 0 2.4800 -1.2000 0.0000 C 0 0 0 0 0 0 3.3100 -0.7200 0.0000 O 0 0 0 0 0 0 2.4800 -2.1500 0.0000 O 0 0 0 0 0 0 -0.8300 0.7200 0.0000 C 0 0 0 0 0 0 -1.6500 0.2400 0.0000 C 0 0 0 0 0 0 -2.4800 0.7200 0.0000 C 0 0 0 0 0 0 -2.4800 1.6700 0.0000 C 0 0 0 0 0 0 -1.6500 2.1500 0.0000 C 0 0 0 0 0 0 -0.8300 1.6700 0.0000 C 0 0 0 0 0 0 -3.3100 2.1500 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 9 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 M END > (6020) L324612 > (6020) C10H6FNO3 > (6020) 207.160980224609 > (6020) > (6020) 76 > (6020) D > (6020) 4 > (6020) MyriaScreenII > (6020) http://myriascreen.com/ > (6020) o1nc(cc1C(O)=O)c1ccc(cc1)F > (6020) 3-(4-fluorophenyl)isoxazole-5-carboxylic acid > (6020) 4 > (6020) 4 > (6020) 2 > (6020) -3.18061661720276 > (6020) 1.97308480739594 > (6020) 3 > (6020) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 0.4600 -0.2600 0.0000 C 0 0 0 0 0 0 -0.4100 0.2300 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2600 0.0000 C 0 0 0 0 0 0 -1.2700 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4100 -1.7500 0.0000 N 0 0 0 0 0 0 0.4600 -1.2500 0.0000 C 0 0 0 0 0 0 1.3200 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1300 -1.7500 0.0000 C 0 0 0 0 0 0 -2.9800 -1.2400 0.0000 C 0 0 0 0 0 0 -2.9800 -0.2600 0.0000 C 0 0 0 0 0 0 -2.1200 0.2300 0.0000 C 0 0 0 0 0 0 -2.1200 1.2200 0.0000 O 0 0 0 0 0 0 -3.8400 -1.7200 0.0000 C 0 0 0 0 0 0 -4.6900 -1.2200 0.0000 C 0 0 0 0 0 0 -5.5500 -1.7100 0.0000 C 0 0 0 0 0 0 -5.5600 -2.7000 0.0000 C 0 0 0 0 0 0 -4.7000 -3.2000 0.0000 C 0 0 0 0 0 0 -3.8400 -2.7100 0.0000 C 0 0 0 0 0 0 -0.4200 1.6700 0.0000 C 0 0 0 0 0 0 -1.2200 2.2500 0.0000 C 0 0 0 0 0 0 -0.9300 3.1800 0.0000 C 0 0 0 0 0 0 0.0700 3.2000 0.0000 C 0 0 0 0 0 0 0.3800 2.2600 0.0000 S 0 0 0 0 0 0 -2.1600 1.9300 0.0000 C 0 0 0 0 0 0 1.2900 0.2400 0.0000 C 0 0 0 0 0 0 2.1600 -0.2600 0.0000 N 0 0 0 0 0 0 3.0100 0.2400 0.0000 C 0 0 0 0 0 0 3.8700 -0.2400 0.0000 N 0 0 0 0 0 0 4.7100 0.2600 0.0000 C 0 0 0 0 0 0 4.7000 1.2300 0.0000 C 0 0 0 0 0 0 3.8600 1.7200 0.0000 C 0 0 0 0 0 0 3.0100 1.2200 0.0000 C 0 0 0 0 0 0 5.5600 1.7300 0.0000 C 0 0 0 0 0 0 1.2900 1.2300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 25 1 0 2 3 1 0 2 19 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 2 0 19 23 1 0 20 21 1 0 20 24 1 0 21 22 2 0 22 23 1 0 25 26 1 0 25 34 2 0 26 27 1 0 27 28 2 0 27 32 1 0 28 29 1 0 29 30 2 0 30 31 1 0 30 33 1 0 31 32 2 0 M END > (6021) L330124 > (6021) C28H27N3O2S > (6021) 469.607391357422 > (6021) > (6021) 76 > (6021) E > (6021) 4 > (6021) MyriaScreenII > (6021) http://myriascreen.com/ > (6021) C=1(C(C=2C(CC(CC2NC1C)c1ccccc1)=O)c1c(ccs1)C)C(Nc1ncc(cc1)C)=O > (6021) N-(5-methyl(2-pyridyl))[2-methyl-4-(3-methyl(2-thienyl))-5-oxo-7-phenyl(3-1,4, 6,7,8-pentahydroquinolyl)]carboxamide > (6021) 5 > (6021) 3 > (6021) 2 > (6021) -6.12274312973022 > (6021) 6.58088207244873 > (6021) 2 > (6021) 2 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 0 0 0 0 0 0999 V2000 0.8900 -0.2900 0.0000 C 0 0 0 0 0 0 0.0100 0.2100 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2900 0.0000 C 0 0 0 0 0 0 -0.8500 -1.2900 0.0000 C 0 0 0 0 0 0 0.0100 -1.7900 0.0000 N 0 0 0 0 0 0 0.8900 -1.2900 0.0000 C 0 0 0 0 0 0 1.7700 -1.7900 0.0000 C 0 0 0 0 0 0 -1.7200 -1.7900 0.0000 C 0 0 0 0 0 0 -2.5800 -1.2800 0.0000 C 0 0 0 0 0 0 -2.5800 -0.2800 0.0000 C 0 0 0 0 0 0 -1.7100 0.2100 0.0000 C 0 0 0 0 0 0 -1.7100 1.2100 0.0000 O 0 0 0 0 0 0 -3.4500 -1.7700 0.0000 C 0 0 0 0 0 0 -3.4500 -2.7600 0.0000 C 0 0 0 0 0 0 -4.3200 -3.2500 0.0000 C 0 0 0 0 0 0 -5.1800 -2.7500 0.0000 C 0 0 0 0 0 0 -5.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -4.3000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.8800 1.7300 0.0000 C 0 0 0 0 0 0 0.8700 2.7500 0.0000 C 0 0 0 0 0 0 1.7400 3.2500 0.0000 O 0 0 0 0 0 0 2.6000 2.7500 0.0000 C 0 0 0 0 0 0 -0.0100 3.2500 0.0000 C 0 0 0 0 0 0 -0.8900 2.7300 0.0000 C 0 0 0 0 0 0 -0.8800 1.7100 0.0000 C 0 0 0 0 0 0 1.7300 0.2100 0.0000 C 0 0 0 0 0 0 2.6100 -0.2800 0.0000 N 0 0 0 0 0 0 3.4700 0.2200 0.0000 C 0 0 0 0 0 0 4.3300 -0.2700 0.0000 N 0 0 0 0 0 0 5.1800 0.2400 0.0000 C 0 0 0 0 0 0 5.1700 1.2200 0.0000 C 0 0 0 0 0 0 4.3200 1.7100 0.0000 C 0 0 0 0 0 0 3.4600 1.2100 0.0000 C 0 0 0 0 0 0 1.7300 1.2100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 27 1 0 2 3 1 0 2 19 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 2 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 2 0 19 26 1 0 20 21 1 0 21 22 1 0 21 24 2 0 22 23 1 0 24 25 1 0 25 26 2 0 27 28 1 0 27 35 2 0 28 29 1 0 29 30 2 0 29 34 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 M END > (6022) L330213 > (6022) C29H27N3O3 > (6022) 465.551788330078 > (6022) > (6022) 76 > (6022) F > (6022) 4 > (6022) MyriaScreenII > (6022) http://myriascreen.com/ > (6022) C=1(C(C=2C(CC(CC2NC1C)c1ccccc1)=O)c1cc(OC)ccc1)C(Nc1ncccc1)=O > (6022) [4-(3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl(3-1,4,6,7,8-pentahydroquinolyl)]- N-(2-pyridyl)carboxamide > (6022) 6 > (6022) 4 > (6022) 3 > (6022) -5.83637619018555 > (6022) 5.65878486633301 > (6022) 3 > (6022) 2 $$$$ 12131116032D http://www.chemnavigator.com 40 44 0 0 0 0 0 0 0 0999 V2000 0.4700 -1.4000 0.0000 C 0 0 0 0 0 0 -0.3800 -0.9200 0.0000 C 0 0 0 0 0 0 -1.2200 -1.4000 0.0000 C 0 0 0 0 0 0 -1.2300 -2.3800 0.0000 C 0 0 0 0 0 0 -0.3800 -2.8700 0.0000 N 0 0 0 0 0 0 0.4700 -2.3800 0.0000 C 0 0 0 0 0 0 1.3300 -2.8700 0.0000 C 0 0 0 0 0 0 -2.0800 -2.8700 0.0000 C 0 0 0 0 0 0 -2.9200 -2.3700 0.0000 C 0 0 0 0 0 0 -2.9200 -1.4000 0.0000 C 0 0 0 0 0 0 -2.0700 -0.9200 0.0000 C 0 0 0 0 0 0 -2.0700 0.0600 0.0000 O 0 0 0 0 0 0 -3.7700 -1.8600 0.0000 C 0 0 0 0 0 0 -3.7600 -0.8700 0.0000 C 0 0 0 0 0 0 -4.6100 -0.3500 0.0000 C 0 0 0 0 0 0 -5.4900 -0.8400 0.0000 C 0 0 0 0 0 0 -5.5000 -1.8400 0.0000 C 0 0 0 0 0 0 -4.6500 -2.3500 0.0000 C 0 0 0 0 0 0 -0.4000 0.9000 0.0000 C 0 0 0 0 0 0 -1.2400 1.3800 0.0000 C 0 0 0 0 0 0 -1.2400 2.3500 0.0000 C 0 0 0 0 0 0 -0.4000 2.8500 0.0000 C 0 0 0 0 0 0 0.4500 2.3600 0.0000 C 0 0 0 0 0 0 0.4500 1.3800 0.0000 C 0 0 0 0 0 0 -0.4100 3.8400 0.0000 O 0 0 0 0 0 0 0.4400 4.3400 0.0000 C 0 0 0 0 0 0 -2.1100 2.8500 0.0000 O 0 0 0 0 0 0 -2.1200 3.8500 0.0000 C 0 0 0 0 0 0 -2.0900 0.8800 0.0000 O 0 0 0 0 0 0 -2.9300 1.3700 0.0000 C 0 0 0 0 0 0 1.3000 -0.9100 0.0000 C 0 0 0 0 0 0 2.1600 -1.4000 0.0000 N 0 0 0 0 0 0 2.9900 -0.9100 0.0000 C 0 0 0 0 0 0 2.9800 0.0600 0.0000 N 0 0 0 0 0 0 3.8200 0.5500 0.0000 C 0 0 0 0 0 0 4.6500 0.0800 0.0000 C 0 0 0 0 0 0 4.6700 -0.8900 0.0000 C 0 0 0 0 0 0 3.8300 -1.3800 0.0000 C 0 0 0 0 0 0 5.5100 0.6000 0.0000 C 0 0 0 0 0 0 1.3000 0.0600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 31 1 0 2 3 1 0 2 19 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 2 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 2 0 19 24 1 0 20 21 1 0 20 29 1 0 21 22 2 0 21 27 1 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 1 0 27 28 1 0 29 30 1 0 31 32 1 0 31 40 2 0 32 33 1 0 33 34 2 0 33 38 1 0 34 35 1 0 35 36 2 0 36 37 1 0 36 39 1 0 37 38 2 0 M END > (6023) L330515 > (6023) C32H33N3O5 > (6023) 539.631225585938 > (6023) > (6023) 76 > (6023) G > (6023) 4 > (6023) MyriaScreenII > (6023) http://myriascreen.com/ > (6023) C=1(C(C2=C(CC(CC2=O)c2ccccc2)NC1C)c1c(c(OC)c(cc1)OC)OC)C(Nc1ncc(C)cc1)=O > (6023) N-(5-methyl(2-pyridyl))[2-methyl-5-oxo-7-phenyl-4-(2,3,4-trimethoxyphenyl)(3-1 ,4,6,7,8-pentahydroquinolyl)]carboxamide > (6023) 8 > (6023) 2 > (6023) 5 > (6023) -6.25498294830322 > (6023) 6.08923816680908 > (6023) 5 > (6023) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 0.8500 0.8800 0.0000 C 0 0 0 0 0 0 0.8500 -0.1000 0.0000 C 0 0 0 0 0 0 -0.0200 -0.5800 0.0000 N 0 0 0 0 0 0 -0.8700 -0.1000 0.0000 C 0 0 0 0 0 0 -0.8600 0.8800 0.0000 C 0 0 0 0 0 0 -0.0200 1.3800 0.0000 C 0 0 0 0 0 0 -0.0300 2.6200 0.0000 C 0 0 0 0 0 0 0.8400 3.1300 0.0000 C 0 0 0 0 0 0 1.7000 2.6400 0.0000 O 0 0 0 0 0 0 2.5600 3.1400 0.0000 C 0 0 0 0 0 0 2.5400 4.1300 0.0000 C 0 0 0 0 0 0 0.8300 4.1300 0.0000 C 0 0 0 0 0 0 -0.0400 4.6200 0.0000 C 0 0 0 0 0 0 -0.9100 4.1100 0.0000 C 0 0 0 0 0 0 -0.9000 3.1100 0.0000 C 0 0 0 0 0 0 -1.7200 1.3800 0.0000 C 0 0 0 0 0 0 -1.7100 2.3600 0.0000 O 0 0 0 0 0 0 -2.5600 0.8900 0.0000 C 0 0 0 0 0 0 -2.5600 -0.0800 0.0000 C 0 0 0 0 0 0 -1.7200 -0.5800 0.0000 C 0 0 0 0 0 0 -0.0200 -1.5900 0.0000 C 0 0 0 0 0 0 0.8600 -2.0900 0.0000 C 0 0 0 0 0 0 0.8600 -3.1100 0.0000 C 0 0 0 0 0 0 -0.0200 -3.6100 0.0000 C 0 0 0 0 0 0 -0.9000 -3.1100 0.0000 C 0 0 0 0 0 0 -0.9000 -2.0900 0.0000 C 0 0 0 0 0 0 -0.0400 -4.6200 0.0000 Br 0 0 0 0 0 0 1.7200 -1.6000 0.0000 F 0 0 0 0 0 0 1.7000 -0.5800 0.0000 N 0 0 0 0 0 0 1.6700 1.3800 0.0000 C 0 0 0 0 0 0 2.4900 1.8800 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 30 1 0 2 3 1 0 2 29 1 0 3 4 1 0 3 21 1 0 4 5 2 0 4 20 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 2 0 7 15 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 21 26 2 0 22 23 2 0 22 28 1 0 23 24 1 0 24 25 2 0 24 27 1 0 25 26 1 0 30 31 3 0 M END > (6024) L331686 > (6024) C24H21BrFN3O2 > (6024) 482.352172851563 > (6024) > (6024) 76 > (6024) H > (6024) 4 > (6024) MyriaScreenII > (6024) http://myriascreen.com/ > (6024) C1(=C(N(C=2CCCC(C2C1c1c(OCC)cccc1)=O)c1c(cc(Br)cc1)F)N)C#N > (6024) 2-amino-1-(4-bromo-2-fluorophenyl)-4-(2-ethoxyphenyl)-5-oxo-1,4,6,7,8-pentahyd roquinoline-3-carbonitrile > (6024) 5 > (6024) 4 > (6024) 3 > (6024) -5.51458501815796 > (6024) 5.37802314758301 > (6024) 2 > (6024) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 0.8500 0.1300 0.0000 C 0 0 0 0 0 0 0.8500 -0.8500 0.0000 C 0 0 0 0 0 0 -0.0100 -1.3300 0.0000 N 0 0 0 0 0 0 -0.8600 -0.8500 0.0000 C 0 0 0 0 0 0 -0.8600 0.1300 0.0000 C 0 0 0 0 0 0 -0.0100 0.6200 0.0000 C 0 0 0 0 0 0 -0.0300 1.8600 0.0000 C 0 0 0 0 0 0 0.8400 2.3700 0.0000 C 0 0 0 0 0 0 0.8400 3.3700 0.0000 C 0 0 0 0 0 0 -0.0400 3.8700 0.0000 C 0 0 0 0 0 0 -0.9100 3.3600 0.0000 C 0 0 0 0 0 0 -0.8900 2.3500 0.0000 C 0 0 0 0 0 0 -1.7700 3.8400 0.0000 O 0 0 0 0 0 0 -1.7900 4.8400 0.0000 C 0 0 0 0 0 0 -0.0400 4.8600 0.0000 O 0 0 0 0 0 0 0.8100 5.3700 0.0000 C 0 0 0 0 0 0 1.7000 1.8800 0.0000 O 0 0 0 0 0 0 2.5500 2.3800 0.0000 C 0 0 0 0 0 0 -1.7200 0.6200 0.0000 C 0 0 0 0 0 0 -1.7100 1.6000 0.0000 O 0 0 0 0 0 0 -2.5500 0.1300 0.0000 C 0 0 0 0 0 0 -2.5500 -0.8400 0.0000 C 0 0 0 0 0 0 -1.7200 -1.3300 0.0000 C 0 0 0 0 0 0 -0.0100 -2.3400 0.0000 C 0 0 0 0 0 0 -0.9000 -2.8500 0.0000 C 0 0 0 0 0 0 -0.9000 -3.8700 0.0000 C 0 0 0 0 0 0 -0.0200 -4.3700 0.0000 C 0 0 0 0 0 0 0.8600 -3.8700 0.0000 C 0 0 0 0 0 0 0.8600 -2.8500 0.0000 C 0 0 0 0 0 0 -0.0300 -5.3700 0.0000 F 0 0 0 0 0 0 1.7000 -1.3300 0.0000 N 0 0 0 0 0 0 1.6700 0.6300 0.0000 C 0 0 0 0 0 0 2.5000 1.1300 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 32 1 0 2 3 1 0 2 31 1 0 3 4 1 0 3 24 1 0 4 5 2 0 4 23 1 0 5 6 1 0 5 19 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 17 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 16 1 0 17 18 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 27 30 1 0 28 29 2 0 32 33 3 0 M END > (6025) L331724 > (6025) C25H24FN3O4 > (6025) 449.481781005859 > (6025) > (6025) 76 > (6025) A > (6025) 5 > (6025) MyriaScreenII > (6025) http://myriascreen.com/ > (6025) C1(=C(N(C=2CCCC(C2C1c1c(cc(c(c1)OC)OC)OC)=O)c1ccc(F)cc1)N)C#N > (6025) 2-amino-1-(4-fluorophenyl)-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,7,8-pentahyd roquinoline-3-carbonitrile > (6025) 7 > (6025) 4 > (6025) 4 > (6025) -5.06169843673706 > (6025) 3.74410390853882 > (6025) 4 > (6025) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 0.8600 0.8000 0.0000 C 0 0 0 0 0 0 0.8600 -0.1800 0.0000 C 0 0 0 0 0 0 -0.0100 -0.6600 0.0000 N 0 0 0 0 0 0 -0.8600 -0.1800 0.0000 C 0 0 0 0 0 0 -0.8500 0.8000 0.0000 C 0 0 0 0 0 0 -0.0100 1.2900 0.0000 C 0 0 0 0 0 0 -0.0200 2.6900 0.0000 C 0 0 0 0 0 0 0.8400 3.1800 0.0000 C 0 0 0 0 0 0 1.6900 2.7000 0.0000 O 0 0 0 0 0 0 2.5400 3.1900 0.0000 C 0 0 0 0 0 0 3.4000 2.7000 0.0000 C 0 0 0 0 0 0 0.8400 4.1800 0.0000 C 0 0 0 0 0 0 -0.0300 4.6700 0.0000 C 0 0 0 0 0 0 -0.8900 4.1600 0.0000 C 0 0 0 0 0 0 -0.8800 3.1700 0.0000 C 0 0 0 0 0 0 -1.7000 1.2900 0.0000 C 0 0 0 0 0 0 -2.5400 0.8000 0.0000 C 0 0 0 0 0 0 -2.5400 -0.1600 0.0000 C 0 0 0 0 0 0 -1.7000 -0.6600 0.0000 C 0 0 0 0 0 0 -3.4000 0.3400 0.0000 C 0 0 0 0 0 0 -3.2500 -0.8600 0.0000 C 0 0 0 0 0 0 -1.7000 2.2700 0.0000 O 0 0 0 0 0 0 -0.0100 -1.6600 0.0000 C 0 0 0 0 0 0 0.8700 -2.1700 0.0000 N 0 0 0 0 0 0 0.8700 -3.1800 0.0000 C 0 0 0 0 0 0 -0.0100 -3.6800 0.0000 C 0 0 0 0 0 0 -0.8900 -3.1800 0.0000 C 0 0 0 0 0 0 -0.8900 -2.1700 0.0000 C 0 0 0 0 0 0 -0.0300 -4.6700 0.0000 Br 0 0 0 0 0 0 1.7000 -0.6600 0.0000 N 0 0 0 0 0 0 1.6600 1.3000 0.0000 C 0 0 0 0 0 0 2.4900 1.8000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 31 1 0 2 3 1 0 2 30 1 0 3 4 1 0 3 23 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 2 0 7 15 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 16 22 2 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 23 24 1 0 23 28 2 0 24 25 2 0 25 26 1 0 26 27 2 0 26 29 1 0 27 28 1 0 31 32 3 0 M END > (6026) L331813 > (6026) C25H25BrN4O2 > (6026) 493.403259277344 > (6026) > (6026) 76 > (6026) B > (6026) 5 > (6026) MyriaScreenII > (6026) http://myriascreen.com/ > (6026) C1(=C(N(C=2CC(C)(C)CC(C2C1c1c(OCC)cccc1)=O)c1ncc(Br)cc1)N)C#N > (6026) 2-amino-1-(5-bromo(2-pyridyl))-4-(2-ethoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,7,8 -pentahydroquinoline-3-carbonitrile > (6026) 6 > (6026) 4 > (6026) 3 > (6026) -5.5528712272644 > (6026) 5.00727558135986 > (6026) 2 > (6026) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 0.8500 0.2600 0.0000 C 0 0 0 0 0 0 0.8500 -0.7200 0.0000 C 0 0 0 0 0 0 -0.0300 -1.2100 0.0000 N 0 0 0 0 0 0 -0.8900 -0.7200 0.0000 C 0 0 0 0 0 0 -0.8800 0.2600 0.0000 C 0 0 0 0 0 0 -0.0300 0.7700 0.0000 C 0 0 0 0 0 0 -0.0400 1.7700 0.0000 C 0 0 0 0 0 0 -0.9100 2.2500 0.0000 C 0 0 0 0 0 0 -0.9200 3.2500 0.0000 C 0 0 0 0 0 0 -0.0500 3.7700 0.0000 C 0 0 0 0 0 0 0.8200 3.2700 0.0000 C 0 0 0 0 0 0 0.8200 2.2700 0.0000 C 0 0 0 0 0 0 -0.0600 4.7700 0.0000 O 0 0 0 0 0 0 0.8000 5.2700 0.0000 C 0 0 0 0 0 0 -1.7500 0.7700 0.0000 C 0 0 0 0 0 0 -1.7400 1.7600 0.0000 O 0 0 0 0 0 0 -2.6000 0.2700 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7100 0.0000 C 0 0 0 0 0 0 -1.7500 -1.2100 0.0000 C 0 0 0 0 0 0 -0.0300 -2.2200 0.0000 C 0 0 0 0 0 0 0.8600 -2.7400 0.0000 C 0 0 0 0 0 0 0.8600 -3.7700 0.0000 C 0 0 0 0 0 0 1.7200 -4.2700 0.0000 N 0 0 0 0 0 0 1.7200 -5.2700 0.0000 O 0 0 0 0 0 0 2.6000 -3.7700 0.0000 O 0 0 0 0 0 0 -0.0400 -4.2700 0.0000 C 0 0 0 0 0 0 -0.9200 -3.7700 0.0000 C 0 0 0 0 0 0 -0.9200 -2.7400 0.0000 C 0 0 0 0 0 0 1.7100 -1.2100 0.0000 N 0 0 0 0 0 0 1.6700 0.7800 0.0000 C 0 0 0 0 0 0 2.5100 1.2800 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 30 1 0 2 3 1 0 2 29 1 0 3 4 1 0 3 20 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 20 21 1 0 20 28 2 0 21 22 2 0 22 23 1 0 22 26 1 0 23 24 1 0 23 25 2 0 26 27 2 0 27 28 1 0 30 31 3 0 M CHG 2 23 1 24 -1 M END > (6027) L331880 > (6027) C23H20N4O4 > (6027) 416.436370849609 > (6027) > (6027) 76 > (6027) C > (6027) 5 > (6027) MyriaScreenII > (6027) http://myriascreen.com/ > (6027) C1(=C(N(C=2CCCC(C2C1c1ccc(OC)cc1)=O)c1cc([N+]([O-])=O)ccc1)N)C#N > (6027) 2-amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-1,4,6,7,8-pentahydroquinol ine-3-carbonitrile > (6027) 8 > (6027) 4 > (6027) 0 > (6027) -4.88893222808838 > (6027) 3.63015508651733 > (6027) 4 > (6027) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.8900 1.2500 0.0000 C 0 0 0 0 0 0 0.8900 0.2600 0.0000 C 0 0 0 0 0 0 0.0100 -0.2200 0.0000 N 0 0 0 0 0 0 -0.8500 0.2600 0.0000 C 0 0 0 0 0 0 -0.8400 1.2500 0.0000 C 0 0 0 0 0 0 0.0100 1.7600 0.0000 C 0 0 0 0 0 0 0.0000 2.7600 0.0000 C 0 0 0 0 0 0 0.8000 3.3400 0.0000 C 0 0 0 0 0 0 0.4900 4.2900 0.0000 S 0 0 0 0 0 0 -0.5000 4.2900 0.0000 C 0 0 0 0 0 0 -0.8100 3.3200 0.0000 C 0 0 0 0 0 0 -1.7100 1.7600 0.0000 C 0 0 0 0 0 0 -1.7000 2.7500 0.0000 O 0 0 0 0 0 0 -2.5600 1.2600 0.0000 C 0 0 0 0 0 0 -2.5600 0.2800 0.0000 C 0 0 0 0 0 0 -1.7100 -0.2200 0.0000 C 0 0 0 0 0 0 0.0100 -1.2400 0.0000 C 0 0 0 0 0 0 0.9000 -1.7600 0.0000 N 0 0 0 0 0 0 0.9000 -2.7800 0.0000 C 0 0 0 0 0 0 0.0100 -3.2800 0.0000 C 0 0 0 0 0 0 -0.8800 -2.7800 0.0000 C 0 0 0 0 0 0 -0.8800 -1.7600 0.0000 C 0 0 0 0 0 0 0.0000 -4.2900 0.0000 Br 0 0 0 0 0 0 1.7500 -0.2200 0.0000 N 0 0 0 0 0 0 1.7200 1.7700 0.0000 C 0 0 0 0 0 0 2.5600 2.2700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 17 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 10 11 2 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 25 26 3 0 M END > (6028) L331910 > (6028) C19H15BrN4OS > (6028) 427.324462890625 > (6028) > (6028) 76 > (6028) D > (6028) 5 > (6028) MyriaScreenII > (6028) http://myriascreen.com/ > (6028) C1(=C(N(c2ncc(Br)cc2)C2=C(C1c1cscc1)C(=O)CCC2)N)C#N > (6028) 2-amino-1-(5-bromo(2-pyridyl))-5-oxo-4-(3-thienyl)-1,4,6,7,8-pentahydroquinoli ne-3-carbonitrile > (6028) 5 > (6028) 4 > (6028) 1 > (6028) -4.58602905273438 > (6028) 3.0986533164978 > (6028) 1 > (6028) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 0.8800 0.2400 0.0000 C 0 0 0 0 0 0 0.8800 -0.7400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2200 0.0000 N 0 0 0 0 0 0 -0.8500 -0.7400 0.0000 C 0 0 0 0 0 0 -0.8500 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 2.2600 0.0000 C 0 0 0 0 0 0 0.8500 3.2700 0.0000 C 0 0 0 0 0 0 -0.0200 3.7700 0.0000 C 0 0 0 0 0 0 -0.8900 3.2500 0.0000 C 0 0 0 0 0 0 -0.8800 2.2500 0.0000 C 0 0 0 0 0 0 -0.0300 4.7700 0.0000 O 0 0 0 0 0 0 0.8300 5.2700 0.0000 C 0 0 0 0 0 0 1.7000 4.7900 0.0000 C 0 0 0 0 0 0 2.5600 5.2900 0.0000 C 0 0 0 0 0 0 -1.7100 0.7500 0.0000 C 0 0 0 0 0 0 -1.7100 1.7400 0.0000 O 0 0 0 0 0 0 -2.5600 0.2500 0.0000 C 0 0 0 0 0 0 -2.5600 -0.7300 0.0000 C 0 0 0 0 0 0 -1.7100 -1.2200 0.0000 C 0 0 0 0 0 0 0.0000 -2.2400 0.0000 C 0 0 0 0 0 0 0.8900 -2.7600 0.0000 C 0 0 0 0 0 0 0.8900 -3.7800 0.0000 C 0 0 0 0 0 0 0.0000 -4.2900 0.0000 C 0 0 0 0 0 0 -0.8900 -3.7800 0.0000 C 0 0 0 0 0 0 -0.8900 -2.7600 0.0000 C 0 0 0 0 0 0 -0.0100 -5.2900 0.0000 Br 0 0 0 0 0 0 1.7500 -2.2600 0.0000 C 0 0 0 0 0 0 1.7400 -1.2200 0.0000 N 0 0 0 0 0 0 1.7000 0.7500 0.0000 C 0 0 0 0 0 0 2.5200 1.2800 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 31 1 0 2 3 1 0 2 30 1 0 3 4 1 0 3 22 1 0 4 5 2 0 4 21 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 22 23 1 0 22 27 2 0 23 24 2 0 23 29 1 0 24 25 1 0 25 26 2 0 25 28 1 0 26 27 1 0 31 32 3 0 M END > (6029) L331988 > (6029) C26H24BrN3O2 > (6029) 490.399566650391 > (6029) > (6029) 76 > (6029) E > (6029) 5 > (6029) MyriaScreenII > (6029) http://myriascreen.com/ > (6029) C1(=C(N(C=2CCCC(C2C1c1ccc(cc1)OCC=C)=O)c1c(cc(Br)cc1)C)N)C#N > (6029) 2-amino-1-(4-bromo-2-methylphenyl)-5-oxo-4-(4-prop-2-enyloxyphenyl)-1,4,6,7,8- pentahydroquinoline-3-carbonitrile > (6029) 5 > (6029) 3 > (6029) 2 > (6029) -5.91158056259155 > (6029) 6.21443271636963 > (6029) 2 > (6029) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 1.3200 0.0400 0.0000 C 0 0 0 0 0 0 1.3200 -0.9500 0.0000 C 0 0 0 0 0 0 0.4500 -1.4400 0.0000 N 0 0 0 0 0 0 -0.4000 -0.9500 0.0000 C 0 0 0 0 0 0 -0.3900 0.0400 0.0000 C 0 0 0 0 0 0 0.4500 0.5400 0.0000 C 0 0 0 0 0 0 0.4400 1.5300 0.0000 C 0 0 0 0 0 0 -0.4300 2.0200 0.0000 C 0 0 0 0 0 0 -0.4400 3.0200 0.0000 C 0 0 0 0 0 0 -1.3100 3.5100 0.0000 O 0 0 0 0 0 0 -1.3200 4.5100 0.0000 C 0 0 0 0 0 0 0.4200 3.5300 0.0000 C 0 0 0 0 0 0 1.2800 3.0400 0.0000 C 0 0 0 0 0 0 1.3000 2.0400 0.0000 C 0 0 0 0 0 0 -1.2700 0.5400 0.0000 C 0 0 0 0 0 0 -2.1100 0.0500 0.0000 C 0 0 0 0 0 0 -2.1100 -0.9300 0.0000 C 0 0 0 0 0 0 -1.2700 -1.4400 0.0000 C 0 0 0 0 0 0 -2.9900 -1.4200 0.0000 C 0 0 0 0 0 0 -2.9900 -0.4300 0.0000 C 0 0 0 0 0 0 -1.2600 1.5300 0.0000 O 0 0 0 0 0 0 0.4500 -2.4600 0.0000 C 0 0 0 0 0 0 1.3400 -2.9700 0.0000 C 0 0 0 0 0 0 1.3400 -3.9900 0.0000 C 0 0 0 0 0 0 2.2100 -4.5000 0.0000 Br 0 0 0 0 0 0 0.4400 -4.5100 0.0000 C 0 0 0 0 0 0 -0.4400 -3.9900 0.0000 C 0 0 0 0 0 0 -0.4400 -2.9700 0.0000 C 0 0 0 0 0 0 2.1900 -1.4400 0.0000 N 0 0 0 0 0 0 2.1500 0.5500 0.0000 C 0 0 0 0 0 0 2.9900 1.0500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 30 1 0 2 3 1 0 2 29 1 0 3 4 1 0 3 22 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 1 0 7 14 2 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 2 0 13 14 1 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 22 23 1 0 22 28 2 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 27 28 1 0 30 31 3 0 M END > (6030) L332194 > (6030) C25H24BrN3O2 > (6030) 478.388580322266 > (6030) > (6030) 76 > (6030) F > (6030) 5 > (6030) MyriaScreenII > (6030) http://myriascreen.com/ > (6030) C1(=C(N(C=2CC(C)(C)CC(C2C1c1cc(OC)ccc1)=O)c1cc(Br)ccc1)N)C#N > (6030) 2-amino-1-(3-bromophenyl)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,7,8-pen tahydroquinoline-3-carbonitrile > (6030) 5 > (6030) 4 > (6030) 2 > (6030) -5.71009874343872 > (6030) 5.77392578125 > (6030) 2 > (6030) 2 $$$$ 12131116032D http://www.chemnavigator.com 36 39 0 0 0 0 0 0 0 0999 V2000 0.0200 -1.2200 0.0000 N 0 0 0 0 0 0 0.9000 -0.7400 0.0000 C 0 0 0 0 0 0 0.9000 0.2500 0.0000 C 0 0 0 0 0 0 0.0200 0.7500 0.0000 C 0 0 0 0 0 0 -0.8300 0.2500 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7400 0.0000 C 0 0 0 0 0 0 -1.7000 -1.2200 0.0000 C 0 0 0 0 0 0 -2.5400 -0.7200 0.0000 C 0 0 0 0 0 0 -2.5400 0.2500 0.0000 C 0 0 0 0 0 0 -1.7000 0.7500 0.0000 C 0 0 0 0 0 0 -1.6900 1.7400 0.0000 O 0 0 0 0 0 0 0.0100 1.7600 0.0000 C 0 0 0 0 0 0 0.8800 2.2700 0.0000 C 0 0 0 0 0 0 0.8700 3.2700 0.0000 C 0 0 0 0 0 0 0.0000 3.7700 0.0000 C 0 0 0 0 0 0 -0.8700 3.2600 0.0000 C 0 0 0 0 0 0 -0.8600 2.2500 0.0000 C 0 0 0 0 0 0 -0.0100 4.7700 0.0000 O 0 0 0 0 0 0 0.8500 5.2800 0.0000 C 0 0 0 0 0 0 1.7400 3.7800 0.0000 O 0 0 0 0 0 0 2.6100 3.2900 0.0000 C 0 0 0 0 0 0 1.7500 1.7700 0.0000 O 0 0 0 0 0 0 2.6100 2.2800 0.0000 C 0 0 0 0 0 0 1.7200 0.7600 0.0000 C 0 0 0 0 0 0 2.5500 1.2600 0.0000 N 0 0 0 0 0 0 1.7500 -1.2200 0.0000 N 0 0 0 0 0 0 0.0200 -2.2400 0.0000 C 0 0 0 0 0 0 0.9100 -2.7600 0.0000 C 0 0 0 0 0 0 0.9100 -3.7800 0.0000 C 0 0 0 0 0 0 1.7800 -4.2800 0.0000 N 0 0 0 0 0 0 2.6500 -3.7800 0.0000 O 0 0 0 0 0 0 1.7800 -5.2800 0.0000 O 0 0 0 0 0 0 0.0300 -4.2800 0.0000 C 0 0 0 0 0 0 -0.8700 -3.7800 0.0000 C 0 0 0 0 0 0 -0.8700 -2.7600 0.0000 C 0 0 0 0 0 0 -1.7300 -2.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 27 1 0 2 3 2 0 2 26 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 12 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 12 13 2 0 12 17 1 0 13 14 1 0 13 22 1 0 14 15 2 0 14 20 1 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 20 21 1 0 22 23 1 0 24 25 3 0 27 28 2 0 27 35 1 0 28 29 1 0 29 30 1 0 29 33 2 0 30 31 1 0 30 32 2 0 33 34 1 0 34 35 2 0 35 36 1 0 M CHG 2 30 1 31 -1 M END > (6031) L332259 > (6031) C26H26N4O6 > (6031) 490.515808105469 > (6031) > (6031) 76 > (6031) G > (6031) 5 > (6031) MyriaScreenII > (6031) http://myriascreen.com/ > (6031) N1(C(=C(C#N)C(C2=C1CCCC2=O)c1c(c(OC)c(cc1)OC)OC)N)c1cc([N+]([O-])=O)ccc1C > (6031) 2-amino-1-(2-methyl-5-nitrophenyl)-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,7,8- pentahydroquinoline-3-carbonitrile > (6031) 10 > (6031) 4 > (6031) 4 > (6031) -5.32277250289917 > (6031) 4.1144757270813 > (6031) 6 > (6031) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.4500 -0.9700 0.0000 N 0 0 0 0 0 0 1.3300 -0.4800 0.0000 C 0 0 0 0 0 0 1.3300 0.5100 0.0000 C 0 0 0 0 0 0 0.4500 1.0100 0.0000 C 0 0 0 0 0 0 -0.4000 0.5100 0.0000 C 0 0 0 0 0 0 -0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2700 -0.9700 0.0000 C 0 0 0 0 0 0 -2.1200 -0.4700 0.0000 C 0 0 0 0 0 0 -2.1200 0.5100 0.0000 C 0 0 0 0 0 0 -1.2700 1.0100 0.0000 C 0 0 0 0 0 0 -1.2600 2.0000 0.0000 O 0 0 0 0 0 0 -2.9900 -0.9600 0.0000 C 0 0 0 0 0 0 -2.9900 0.0400 0.0000 C 0 0 0 0 0 0 0.4400 2.0100 0.0000 C 0 0 0 0 0 0 1.2500 2.6000 0.0000 C 0 0 0 0 0 0 0.9400 3.5600 0.0000 S 0 0 0 0 0 0 -0.0500 3.5600 0.0000 C 0 0 0 0 0 0 -0.3700 2.5800 0.0000 C 0 0 0 0 0 0 2.1600 1.0200 0.0000 C 0 0 0 0 0 0 2.9900 1.5200 0.0000 N 0 0 0 0 0 0 2.1900 -0.9700 0.0000 N 0 0 0 0 0 0 0.4500 -1.9900 0.0000 C 0 0 0 0 0 0 -0.3900 -2.5900 0.0000 N 0 0 0 0 0 0 -0.0700 -3.5500 0.0000 C 0 0 0 0 0 0 0.9500 -3.5600 0.0000 N 0 0 0 0 0 0 1.2700 -2.5800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 1 0 2 3 2 0 2 21 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 14 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 12 1 0 8 13 1 0 9 10 1 0 10 11 2 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 1 0 17 18 2 0 19 20 3 0 22 23 2 0 22 26 1 0 23 24 1 0 24 25 2 0 25 26 1 0 M END > (6032) L332348 > (6032) C18H18N6OS > (6032) 366.446746826172 > (6032) > (6032) 76 > (6032) H > (6032) 5 > (6032) MyriaScreenII > (6032) http://myriascreen.com/ > (6032) N1(C(=C(C(c2cscc2)C2=C1CC(C)(C)CC2=O)C#N)N)c1ncn[nH]1 > (6032) 1-(1H-1,2,4-triazol-5-yl)-2-amino-7,7-dimethyl-5-oxo-4-(3-thienyl)-1,4,6,7,8-p entahydroquinoline-3-carbonitrile > (6032) 7 > (6032) 4 > (6032) 1 > (6032) -4.08017253875732 > (6032) 2.08470368385315 > (6032) 1 > (6032) 3 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 0.3600 -0.3700 0.0000 N 0 0 0 0 0 0 0.3600 -1.3700 0.0000 C 0 0 0 0 0 0 1.1600 -1.9600 0.0000 C 0 0 0 0 0 0 0.8600 -2.9000 0.0000 C 0 0 0 0 0 0 -0.1500 -2.9100 0.0000 C 0 0 0 0 0 0 -0.4600 -1.9600 0.0000 S 0 0 0 0 0 0 -0.6500 -3.7800 0.0000 C 0 0 0 0 0 0 -0.1500 -4.6600 0.0000 C 0 0 0 0 0 0 0.8600 -4.6500 0.0000 C 0 0 0 0 0 0 1.3800 -3.7800 0.0000 C 0 0 0 0 0 0 2.0900 -1.6500 0.0000 C 0 0 0 0 0 0 3.0100 -1.3500 0.0000 N 0 0 0 0 0 0 1.2200 0.1100 0.0000 C 0 0 0 0 0 0 1.2200 1.0800 0.0000 C 0 0 0 0 0 0 0.3600 1.5700 0.0000 C 0 0 0 0 0 0 -0.4800 1.0800 0.0000 C 0 0 0 0 0 0 -0.4900 0.1100 0.0000 C 0 0 0 0 0 0 -1.3300 -0.3700 0.0000 C 0 0 0 0 0 0 -2.1600 0.1300 0.0000 C 0 0 0 0 0 0 -2.1600 1.0800 0.0000 C 0 0 0 0 0 0 -1.3300 1.5700 0.0000 C 0 0 0 0 0 0 -1.3200 2.5400 0.0000 O 0 0 0 0 0 0 -3.0100 -0.3600 0.0000 C 0 0 0 0 0 0 -3.0100 0.6100 0.0000 C 0 0 0 0 0 0 0.3500 3.1500 0.0000 C 0 0 0 0 0 0 1.1300 3.7300 0.0000 S 0 0 0 0 0 0 0.8200 4.6600 0.0000 C 0 0 0 0 0 0 -0.1700 4.6400 0.0000 C 0 0 0 0 0 0 -0.4600 3.7200 0.0000 C 0 0 0 0 0 0 2.0300 1.5700 0.0000 C 0 0 0 0 0 0 2.8400 2.0700 0.0000 N 0 0 0 0 0 0 2.0600 -0.3700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 17 1 0 2 3 2 0 2 6 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 3 0 13 14 2 0 13 32 1 0 14 15 1 0 14 30 1 0 15 16 1 0 15 25 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 23 1 0 19 24 1 0 20 21 1 0 21 22 2 0 25 26 1 0 25 29 2 0 26 27 1 0 27 28 2 0 28 29 1 0 30 31 3 0 M END > (6033) L332518 > (6033) C25H24N4OS2 > (6033) 460.623931884766 > (6033) > (6033) 76 > (6033) A > (6033) 6 > (6033) MyriaScreenII > (6033) http://myriascreen.com/ > (6033) N1(c2c(c3CCCCc3s2)C#N)C(=C(C#N)C(C2=C1CC(C)(C)CC2=O)c1sccc1)N > (6033) 2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(2-thienyl)-1,4,6,7,8-pentahydroquinol yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile > (6033) 5 > (6033) 4 > (6033) 1 > (6033) -5.73808908462524 > (6033) 5.56778860092163 > (6033) 1 > (6033) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 1.4200 0.3600 0.0000 N 0 0 0 0 0 0 1.9300 -0.5000 0.0000 C 0 0 0 0 0 0 1.2500 -1.2600 0.0000 S 0 0 0 0 0 0 0.3400 -0.8500 0.0000 C 0 0 0 0 0 0 -0.5300 -1.3500 0.0000 C 0 0 0 0 0 0 -0.6300 -2.3400 0.0000 C 0 0 0 0 0 0 -1.6000 -2.5500 0.0000 N 0 0 0 0 0 0 -2.1100 -1.6900 0.0000 C 0 0 0 0 0 0 -1.4500 -0.9400 0.0000 C 0 0 0 0 0 0 -1.7500 0.0000 0.0000 C 0 0 0 0 0 0 -2.7400 0.2100 0.0000 C 0 0 0 0 0 0 -3.4000 -0.5400 0.0000 C 0 0 0 0 0 0 -3.0800 -1.4900 0.0000 C 0 0 0 0 0 0 -3.0400 1.1500 0.0000 Br 0 0 0 0 0 0 0.1100 -3.0000 0.0000 O 0 0 0 0 0 0 0.4300 0.1500 0.0000 C 0 0 0 0 0 0 -0.3100 0.8200 0.0000 O 0 0 0 0 0 0 2.9300 -0.6100 0.0000 S 0 0 0 0 0 0 1.8100 1.2900 0.0000 C 0 0 0 0 0 0 1.2200 2.0900 0.0000 C 0 0 0 0 0 0 0.2300 1.9700 0.0000 O 0 0 0 0 0 0 1.6100 3.0000 0.0000 O 0 0 0 0 0 0 2.8100 1.4000 0.0000 C 0 0 0 0 0 0 3.4000 0.6000 0.0000 C 0 0 0 0 0 0 3.2100 2.3200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 19 1 0 2 3 1 0 2 18 2 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 15 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 2 0 19 20 1 0 19 23 1 0 20 21 2 0 20 22 1 0 23 24 1 0 23 25 1 0 M END > (6034) L332739 > (6034) C16H13BrN2O4S2 > (6034) 441.326293945313 > (6034) > (6034) 76 > (6034) B > (6034) 6 > (6034) MyriaScreenII > (6034) http://myriascreen.com/ > (6034) N1(C(SC(=C2\C(Nc3c2cc(cc3)Br)=O)/C1=O)=S)C(C(=O)O)C(C)C > (6034) 2-[5-(5-bromo-2-oxo(1H-benzo[d]azolin-3-ylidene))-4-oxo-2-thioxo(1,3-thiazolid in-3-yl)]-3-methylbutanoic acid > (6034) 6 > (6034) 4 > (6034) 4 > (6034) -4.16941690444946 > (6034) 2.50916576385498 > (6034) 4 > (6034) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.3900 0.0000 C 0 0 0 0 0 0 0.4400 -0.8900 0.0000 C 0 0 0 0 0 0 0.5400 0.1000 0.0000 C 0 0 0 0 0 0 1.5200 0.3100 0.0000 N 0 0 0 0 0 0 2.0200 -0.5500 0.0000 C 0 0 0 0 0 0 1.3500 -1.2900 0.0000 S 0 0 0 0 0 0 3.0200 -0.6500 0.0000 O 0 0 0 0 0 0 1.9200 1.2300 0.0000 C 0 0 0 0 0 0 1.3100 2.0300 0.0000 C 0 0 0 0 0 0 1.7000 2.9500 0.0000 C 0 0 0 0 0 0 2.7000 3.0600 0.0000 C 0 0 0 0 0 0 3.3000 2.2600 0.0000 C 0 0 0 0 0 0 2.9100 1.3500 0.0000 C 0 0 0 0 0 0 -0.2100 0.7600 0.0000 O 0 0 0 0 0 0 -0.5300 -2.3900 0.0000 C 0 0 0 0 0 0 -1.5100 -2.6200 0.0000 N 0 0 0 0 0 0 -2.0100 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3400 -1.0000 0.0000 C 0 0 0 0 0 0 -1.6500 -0.0600 0.0000 C 0 0 0 0 0 0 -2.6300 0.1600 0.0000 C 0 0 0 0 0 0 -3.3000 -0.6000 0.0000 C 0 0 0 0 0 0 -2.9900 -1.5400 0.0000 C 0 0 0 0 0 0 -2.9400 1.1000 0.0000 Br 0 0 0 0 0 0 0.2200 -3.0600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 18 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 14 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 1 0 15 24 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (6035) L334820 > (6035) C17H9BrN2O3S > (6035) 401.240142822266 > (6035) > (6035) 76 > (6035) C > (6035) 6 > (6035) MyriaScreenII > (6035) http://myriascreen.com/ > (6035) C1(=C2\C(N(c3ccccc3)C(S2)=O)=O)/C(Nc2c1cc(cc2)Br)=O > (6035) 5-(5-bromo-2-oxo(1H-benzo[d]azolin-3-ylidene))-3-phenyl-1,3-thiazolidine-2,4-d ione > (6035) 5 > (6035) 4 > (6035) 0 > (6035) -4.26918792724609 > (6035) 2.71870541572571 > (6035) 3 > (6035) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 1.0100 0.3200 0.0000 N 0 0 0 0 0 0 1.5200 -0.5400 0.0000 C 0 0 0 0 0 0 0.8500 -1.2900 0.0000 S 0 0 0 0 0 0 -0.0600 -0.8800 0.0000 C 0 0 0 0 0 0 -0.9400 -1.3800 0.0000 C 0 0 0 0 0 0 -1.0300 -2.3900 0.0000 C 0 0 0 0 0 0 -2.0100 -2.6100 0.0000 N 0 0 0 0 0 0 -2.5100 -1.7300 0.0000 C 0 0 0 0 0 0 -1.8500 -0.9900 0.0000 C 0 0 0 0 0 0 -2.1600 -0.0400 0.0000 C 0 0 0 0 0 0 -3.1400 0.1600 0.0000 C 0 0 0 0 0 0 -3.8100 -0.5800 0.0000 C 0 0 0 0 0 0 -3.4900 -1.5400 0.0000 C 0 0 0 0 0 0 -0.2900 -3.0600 0.0000 O 0 0 0 0 0 0 0.0300 0.1100 0.0000 C 0 0 0 0 0 0 -0.7100 0.7800 0.0000 O 0 0 0 0 0 0 2.5200 -0.6400 0.0000 S 0 0 0 0 0 0 1.4200 1.2300 0.0000 C 0 0 0 0 0 0 2.4100 1.3400 0.0000 C 0 0 0 0 0 0 2.8100 2.2600 0.0000 C 0 0 0 0 0 0 3.8100 2.3600 0.0000 Cl 0 0 0 0 0 0 2.2200 3.0600 0.0000 C 0 0 0 0 0 0 1.2200 2.9500 0.0000 C 0 0 0 0 0 0 0.8300 2.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 14 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 2 0 18 19 2 0 18 24 1 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 23 24 2 0 M END > (6036) L334898 > (6036) C17H9ClN2O2S2 > (6036) 372.855438232422 > (6036) > (6036) 76 > (6036) D > (6036) 6 > (6036) MyriaScreenII > (6036) http://myriascreen.com/ > (6036) N1(C(SC(/C1=O)=C1\C(Nc2c1cccc2)=O)=S)c1cc(Cl)ccc1 > (6036) 3-(3-chlorophenyl)-5-(2-oxo(1H-benzo[d]azolin-3-ylidene))-2-thioxo-1,3-thiazol idin-4-one > (6036) 4 > (6036) 4 > (6036) 0 > (6036) -4.55330324172974 > (6036) 3.46922492980957 > (6036) 2 > (6036) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.2800 -0.4100 0.0000 C 0 0 0 0 0 0 0.5900 0.1000 0.0000 C 0 0 0 0 0 0 0.6800 1.0800 0.0000 C 0 0 0 0 0 0 1.6600 1.2900 0.0000 N 0 0 0 0 0 0 2.1600 0.4300 0.0000 C 0 0 0 0 0 0 1.5000 -0.3100 0.0000 S 0 0 0 0 0 0 3.1600 0.3300 0.0000 S 0 0 0 0 0 0 -0.0600 1.7500 0.0000 O 0 0 0 0 0 0 -0.3800 -1.4100 0.0000 C 0 0 0 0 0 0 -1.3600 -1.6400 0.0000 N 0 0 0 0 0 0 -1.8700 -0.7600 0.0000 C 0 0 0 0 0 0 -1.2100 -0.0200 0.0000 C 0 0 0 0 0 0 -1.5100 0.9300 0.0000 C 0 0 0 0 0 0 -2.4900 1.1400 0.0000 C 0 0 0 0 0 0 -3.1600 0.3800 0.0000 C 0 0 0 0 0 0 -2.8400 -0.5600 0.0000 C 0 0 0 0 0 0 -2.8100 2.0800 0.0000 Br 0 0 0 0 0 0 0.3600 -2.0800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 9 1 0 1 12 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 8 2 0 4 5 1 0 5 6 1 0 5 7 2 0 9 10 1 0 9 18 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (6037) L335002 > (6037) C11H5BrN2O2S2 > (6037) 341.208984375 > (6037) > (6037) 76 > (6037) E > (6037) 6 > (6037) MyriaScreenII > (6037) http://myriascreen.com/ > (6037) C1(=C2\C(NC(S2)=S)=O)/C(Nc2c1cc(cc2)Br)=O > (6037) 5-(5-bromo-2-oxo(1H-benzo[d]azolin-3-ylidene))-2-thioxo-1,3-thiazolidin-4-one > (6037) 4 > (6037) 4 > (6037) 0 > (6037) -3.41544198989868 > (6037) 1.41568887233734 > (6037) 2 > (6037) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 0.4400 -0.8800 0.0000 C 0 0 0 0 0 0 -0.4400 -1.3800 0.0000 C 0 0 0 0 0 0 -0.5300 -2.3900 0.0000 C 0 0 0 0 0 0 -1.5100 -2.6100 0.0000 N 0 0 0 0 0 0 -2.0100 -1.7400 0.0000 C 0 0 0 0 0 0 -1.3500 -0.9900 0.0000 C 0 0 0 0 0 0 -1.6600 -0.0500 0.0000 C 0 0 0 0 0 0 -2.6400 0.1600 0.0000 C 0 0 0 0 0 0 -3.3100 -0.5900 0.0000 C 0 0 0 0 0 0 -2.9900 -1.5300 0.0000 C 0 0 0 0 0 0 0.2100 -3.0600 0.0000 O 0 0 0 0 0 0 0.5300 0.1100 0.0000 C 0 0 0 0 0 0 1.5100 0.3200 0.0000 N 0 0 0 0 0 0 2.0200 -0.5500 0.0000 C 0 0 0 0 0 0 1.3400 -1.2900 0.0000 S 0 0 0 0 0 0 3.0200 -0.6400 0.0000 O 0 0 0 0 0 0 1.9200 1.2300 0.0000 C 0 0 0 0 0 0 2.9100 1.3400 0.0000 C 0 0 0 0 0 0 3.3100 2.2500 0.0000 C 0 0 0 0 0 0 2.7200 3.0600 0.0000 C 0 0 0 0 0 0 1.7200 2.9400 0.0000 C 0 0 0 0 0 0 1.3300 2.0300 0.0000 C 0 0 0 0 0 0 -0.2100 0.7800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 15 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 11 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 12 23 2 0 13 14 1 0 13 17 1 0 14 15 1 0 14 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (6038) L335088 > (6038) C17H10N2O3S > (6038) 322.344085693359 > (6038) > (6038) 76 > (6038) F > (6038) 6 > (6038) MyriaScreenII > (6038) http://myriascreen.com/ > (6038) C1(=C2\C(Nc3c2cccc3)=O)/C(N(c2ccccc2)C(S1)=O)=O > (6038) 5-(2-oxo(1H-benzo[d]azolin-3-ylidene))-3-phenyl-1,3-thiazolidine-2,4-dione > (6038) 5 > (6038) 4 > (6038) 0 > (6038) -3.97547221183777 > (6038) 2.10192847251892 > (6038) 3 > (6038) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 1.5100 -0.1300 0.0000 N 0 0 0 0 0 0 2.0100 -0.9900 0.0000 C 0 0 0 0 0 0 1.3500 -1.7400 0.0000 S 0 0 0 0 0 0 0.4400 -1.3300 0.0000 C 0 0 0 0 0 0 -0.4400 -1.8400 0.0000 C 0 0 0 0 0 0 -0.5300 -2.8500 0.0000 C 0 0 0 0 0 0 -1.5100 -3.0600 0.0000 N 0 0 0 0 0 0 -2.0200 -2.1900 0.0000 C 0 0 0 0 0 0 -1.3600 -1.4500 0.0000 C 0 0 0 0 0 0 -1.6600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6400 -0.2900 0.0000 C 0 0 0 0 0 0 -3.3100 -1.0400 0.0000 C 0 0 0 0 0 0 -2.9900 -1.9900 0.0000 C 0 0 0 0 0 0 0.2100 -3.5100 0.0000 O 0 0 0 0 0 0 0.5300 -0.3400 0.0000 C 0 0 0 0 0 0 -0.2100 0.3200 0.0000 O 0 0 0 0 0 0 3.0100 -1.1000 0.0000 S 0 0 0 0 0 0 1.9200 0.7800 0.0000 C 0 0 0 0 0 0 2.9000 0.8800 0.0000 C 0 0 0 0 0 0 3.3100 1.8000 0.0000 C 0 0 0 0 0 0 2.7200 2.6000 0.0000 C 0 0 0 0 0 0 1.7200 2.4900 0.0000 C 0 0 0 0 0 0 1.3300 1.5800 0.0000 C 0 0 0 0 0 0 3.1200 3.5100 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 14 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (6039) L335096 > (6039) C17H9BrN2O2S2 > (6039) 417.306732177734 > (6039) > (6039) 76 > (6039) G > (6039) 6 > (6039) MyriaScreenII > (6039) http://myriascreen.com/ > (6039) N1(C(SC(/C1=O)=C1\C(Nc2c1cccc2)=O)=S)c1ccc(cc1)Br > (6039) 3-(4-bromophenyl)-5-(2-oxo(1H-benzo[d]azolin-3-ylidene))-2-thioxo-1,3-thiazoli din-4-one > (6039) 4 > (6039) 4 > (6039) 0 > (6039) -4.62772607803345 > (6039) 3.62957978248596 > (6039) 2 > (6039) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -1.0200 -1.1500 0.0000 C 0 0 0 0 0 0 -0.1500 -0.6400 0.0000 C 0 0 0 0 0 0 -0.0600 0.3400 0.0000 C 0 0 0 0 0 0 0.9300 0.5500 0.0000 N 0 0 0 0 0 0 1.4300 -0.3100 0.0000 C 0 0 0 0 0 0 0.7600 -1.0500 0.0000 S 0 0 0 0 0 0 2.4200 -0.4100 0.0000 S 0 0 0 0 0 0 1.3300 1.4700 0.0000 C 0 0 0 0 0 0 2.3200 1.5800 0.0000 C 0 0 0 0 0 0 2.9100 0.7700 0.0000 O 0 0 0 0 0 0 3.9000 0.8700 0.0000 C 0 0 0 0 0 0 2.7300 2.4800 0.0000 C 0 0 0 0 0 0 2.1400 3.2900 0.0000 C 0 0 0 0 0 0 1.1400 3.1800 0.0000 C 0 0 0 0 0 0 0.7400 2.2700 0.0000 C 0 0 0 0 0 0 -0.8000 1.0100 0.0000 O 0 0 0 0 0 0 -1.1200 -2.1600 0.0000 C 0 0 0 0 0 0 -2.1000 -2.3800 0.0000 N 0 0 0 0 0 0 -2.6100 -1.5100 0.0000 C 0 0 0 0 0 0 -1.9400 -0.7600 0.0000 C 0 0 0 0 0 0 -2.2500 0.1900 0.0000 C 0 0 0 0 0 0 -3.2300 0.4000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.3600 0.0000 C 0 0 0 0 0 0 -3.5800 -1.3000 0.0000 C 0 0 0 0 0 0 -2.5000 -3.2900 0.0000 C 0 0 0 0 0 0 -0.3700 -2.8200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 17 1 0 1 20 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 16 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 2 0 8 15 1 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 1 0 17 26 2 0 18 19 1 0 18 25 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (6040) L335266 > (6040) C19H14N2O3S2 > (6040) 382.463836669922 > (6040) > (6040) 76 > (6040) H > (6040) 6 > (6040) MyriaScreenII > (6040) http://myriascreen.com/ > (6040) C1(=C2\C(N(c3c(OC)cccc3)C(S2)=S)=O)/C(N(C)c2c1cccc2)=O > (6040) 3-(2-methoxyphenyl)-5-(1-methyl-2-oxobenzo[d]azolin-3-ylidene)-2-thioxo-1,3-th iazolidin-4-one > (6040) 5 > (6040) 4 > (6040) 1 > (6040) -4.75445890426636 > (6040) 3.35127782821655 > (6040) 3 > (6040) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 1.3600 0.2500 0.0000 C 0 0 0 0 0 0 0.4900 0.7300 0.0000 N 0 0 0 0 0 0 -0.3700 0.2500 0.0000 C 0 0 0 0 0 0 -0.3700 -0.7700 0.0000 C 0 0 0 0 0 0 -1.2300 -1.2700 0.0000 C 0 0 0 0 0 0 -2.0900 -0.7700 0.0000 O 0 0 0 0 0 0 -1.2300 -2.2600 0.0000 O 0 0 0 0 0 0 -1.2300 0.7300 0.0000 C 0 0 0 0 0 0 -1.2300 1.7400 0.0000 C 0 0 0 0 0 0 -2.0900 2.2300 0.0000 C 0 0 0 0 0 0 -2.9500 1.7400 0.0000 C 0 0 0 0 0 0 -2.9500 0.7300 0.0000 C 0 0 0 0 0 0 -2.0900 0.2500 0.0000 C 0 0 0 0 0 0 -3.8000 2.2600 0.0000 Cl 0 0 0 0 0 0 2.2100 0.7700 0.0000 C 0 0 0 0 0 0 2.3000 1.7800 0.0000 S 0 0 0 0 0 0 3.2600 2.0100 0.0000 C 0 0 0 0 0 0 3.8000 1.1600 0.0000 C 0 0 0 0 0 0 3.1300 0.3900 0.0000 C 0 0 0 0 0 0 1.3600 -0.7700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 20 2 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (6041) ST026358 > (6041) C14H12ClNO3S > (6041) 309.772918701172 > (6041) > (6041) 76 > (6041) A > (6041) 7 > (6041) MyriaScreenII > (6041) http://myriascreen.com/ > (6041) C(NC(CC(=O)O)c1ccc(cc1)Cl)(c1sccc1)=O > (6041) 3-(4-chlorophenyl)-3-(2-thienylcarbonylamino)propanoic acid > (6041) 4 > (6041) 4 > (6041) 5 > (6041) -4.08863401412964 > (6041) 3.35799598693848 > (6041) 3 > (6041) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 2.6100 -0.8800 0.0000 C 0 0 0 0 0 0 3.2000 -0.0600 0.0000 S 0 0 0 0 0 0 4.1500 -0.3700 0.0000 C 0 0 0 0 0 0 4.1400 -1.3700 0.0000 C 0 0 0 0 0 0 3.1800 -1.6700 0.0000 C 0 0 0 0 0 0 2.8600 -2.6300 0.0000 Cl 0 0 0 0 0 0 5.0000 -1.8900 0.0000 C 0 0 0 0 0 0 5.8800 -1.3800 0.0000 C 0 0 0 0 0 0 5.8900 -0.4000 0.0000 C 0 0 0 0 0 0 5.0300 0.1000 0.0000 C 0 0 0 0 0 0 1.6100 -0.8800 0.0000 C 0 0 0 0 0 0 1.1000 -0.0100 0.0000 N 0 0 0 0 0 0 0.1000 -0.0100 0.0000 N 0 0 0 0 0 0 -0.3900 0.8400 0.0000 C 0 0 0 0 0 0 0.1000 1.7200 0.0000 O 0 0 0 0 0 0 -1.4000 0.8600 0.0000 C 0 0 0 0 0 0 -1.8900 1.7300 0.0000 O 0 0 0 0 0 0 -2.9000 1.7400 0.0000 C 0 0 0 0 0 0 -3.3900 0.8900 0.0000 C 0 0 0 0 0 0 -4.3900 0.8900 0.0000 C 0 0 0 0 0 0 -4.8800 1.7600 0.0000 C 0 0 0 0 0 0 -4.3900 2.6300 0.0000 C 0 0 0 0 0 0 -3.3800 2.6100 0.0000 C 0 0 0 0 0 0 -5.8900 1.7900 0.0000 C 0 0 0 0 0 0 1.1200 -1.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 25 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (6042) ST026391 > (6042) C18H15ClN2O3S > (6042) 374.847473144531 > (6042) > (6042) 76 > (6042) B > (6042) 7 > (6042) MyriaScreenII > (6042) http://myriascreen.com/ > (6042) c1(sc2ccccc2c1Cl)C(NNC(=O)COc1ccc(cc1)C)=O > (6042) N-[(3-chlorobenzo[b]thiophen-2-yl)carbonylamino]-2-(4-methylphenoxy)acetamide > (6042) 5 > (6042) 4 > (6042) 4 > (6042) -4.59150171279907 > (6042) 3.77897810935974 > (6042) 3 > (6042) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 2.4300 -0.5500 0.0000 C 0 0 0 0 0 0 1.4800 -0.8600 0.0000 C 0 0 0 0 0 0 0.7300 -0.1700 0.0000 C 0 0 0 0 0 0 -0.2100 -0.4700 0.0000 N 0 0 0 0 0 0 -0.9400 0.2200 0.0000 C 0 0 0 0 0 0 -0.6900 1.2000 0.0000 O 0 0 0 0 0 0 -1.9000 -0.0300 0.0000 C 0 0 0 0 0 0 -2.6100 0.6600 0.0000 C 0 0 0 0 0 0 -3.5800 0.4100 0.0000 C 0 0 0 0 0 0 0.9300 0.7900 0.0000 C 0 0 0 0 0 0 1.8900 1.1000 0.0000 C 0 0 0 0 0 0 2.6300 0.4400 0.0000 C 0 0 0 0 0 0 3.5800 0.7500 0.0000 Br 0 0 0 0 0 0 3.1900 -1.2000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 14 1 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 10 11 2 0 11 12 1 0 12 13 1 0 M END > (6043) ST026397 > (6043) C10H11BrClNO > (6043) 276.560180664063 > (6043) > (6043) 76 > (6043) C > (6043) 7 > (6043) MyriaScreenII > (6043) http://myriascreen.com/ > (6043) c1(cc(NC(=O)CCC)ccc1Br)Cl > (6043) N-(4-bromo-3-chlorophenyl)butanamide > (6043) 2 > (6043) 4 > (6043) 2 > (6043) -3.99747633934021 > (6043) 3.7991898059845 > (6043) 1 > (6043) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 3.0100 0.3000 0.0000 S 0 0 0 0 0 0 2.0800 0.7600 0.0000 N 0 0 0 0 0 0 1.2600 0.1800 0.0000 N 0 0 0 0 0 0 0.3400 0.5300 0.0000 C 0 0 0 0 0 0 0.2100 1.5200 0.0000 O 0 0 0 0 0 0 -0.4400 -0.0600 0.0000 C 0 0 0 0 0 0 -1.3600 0.3000 0.0000 C 0 0 0 0 0 0 -2.1500 -0.2700 0.0000 C 0 0 0 0 0 0 -3.0700 0.1000 0.0000 N 0 0 0 0 0 0 -3.8800 -0.5200 0.0000 C 0 0 0 0 0 0 -4.8200 -0.1400 0.0000 C 0 0 0 0 0 0 -4.9300 0.8200 0.0000 C 0 0 0 0 0 0 -5.8500 1.2300 0.0000 C 0 0 0 0 0 0 -6.7000 0.6100 0.0000 C 0 0 0 0 0 0 -6.5700 -0.3600 0.0000 C 0 0 0 0 0 0 -5.6200 -0.7400 0.0000 C 0 0 0 0 0 0 -2.0200 -1.2600 0.0000 O 0 0 0 0 0 0 3.9300 -0.1100 0.0000 C 0 0 0 0 0 0 4.7300 0.4500 0.0000 C 0 0 0 0 0 0 5.6500 0.0500 0.0000 C 0 0 0 0 0 0 5.7800 -0.9100 0.0000 C 0 0 0 0 0 0 4.9400 -1.5200 0.0000 C 0 0 0 0 0 0 4.0200 -1.0800 0.0000 C 0 0 0 0 0 0 6.7000 -1.3300 0.0000 C 0 0 0 0 0 0 2.5900 -0.5800 0.0000 O 0 0 0 0 0 0 3.4600 1.2200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 25 2 0 1 26 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (6044) ST026414 > (6044) C18H21N3O4S > (6044) 375.448547363281 > (6044) > (6044) 76 > (6044) D > (6044) 7 > (6044) MyriaScreenII > (6044) http://myriascreen.com/ > (6044) S(NNC(=O)CCC(NCc1ccccc1)=O)(c1ccc(cc1)C)(=O)=O > (6044) N-{[(4-methylphenyl)sulfonyl]amino}-N'-benzylbutane-1,4-diamide > (6044) 7 > (6044) 4 > (6044) 5 > (6044) -3.50048565864563 > (6044) 0.275503009557724 > (6044) 4 > (6044) 3 $$$$ 12131116032D http://www.chemnavigator.com 27 28 0 0 0 0 0 0 0 0999 V2000 2.4200 0.8300 0.0000 S 0 0 0 0 0 0 2.9200 -0.0200 0.0000 C 0 0 0 0 0 0 3.8900 -0.0100 0.0000 C 0 0 0 0 0 0 4.3800 0.8400 0.0000 N 0 0 0 0 0 0 5.3700 0.8500 0.0000 O 0 0 0 0 0 0 3.8900 1.6900 0.0000 O 0 0 0 0 0 0 4.4000 -0.8500 0.0000 C 0 0 0 0 0 0 3.9300 -1.7100 0.0000 C 0 0 0 0 0 0 2.9200 -1.7100 0.0000 C 0 0 0 0 0 0 2.4400 -0.8800 0.0000 C 0 0 0 0 0 0 1.9500 1.7000 0.0000 N 0 0 0 0 0 0 0.5600 1.7000 0.0000 N 0 0 0 0 0 0 0.0700 0.8600 0.0000 C 0 0 0 0 0 0 -0.9200 0.8400 0.0000 C 0 0 0 0 0 0 -1.4300 -0.0200 0.0000 O 0 0 0 0 0 0 -2.4100 0.0000 0.0000 C 0 0 0 0 0 0 -2.8800 0.8200 0.0000 C 0 0 0 0 0 0 -3.8700 0.8200 0.0000 C 0 0 0 0 0 0 -4.3700 -0.0300 0.0000 C 0 0 0 0 0 0 -3.8700 -0.8700 0.0000 C 0 0 0 0 0 0 -2.8800 -0.8600 0.0000 C 0 0 0 0 0 0 -5.3700 -0.0200 0.0000 Cl 0 0 0 0 0 0 -2.4100 1.7100 0.0000 Cl 0 0 0 0 0 0 -1.4200 1.6900 0.0000 C 0 0 0 0 0 0 0.5700 0.0100 0.0000 O 0 0 0 0 0 0 3.2900 1.3400 0.0000 O 0 0 0 0 0 0 1.5500 0.3400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 26 2 0 1 27 2 0 2 3 1 0 2 10 2 0 3 4 1 0 3 7 2 0 4 5 1 0 4 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 25 2 0 14 15 1 0 14 24 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 23 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M CHG 2 4 1 5 -1 M END > (6045) ST026422 > (6045) C15H13Cl2N3O6S > (6045) 434.256225585938 > (6045) > (6045) 76 > (6045) E > (6045) 7 > (6045) MyriaScreenII > (6045) http://myriascreen.com/ > (6045) S(c1c([N+]([O-])=O)cccc1)(NNC(C(Oc1c(cc(cc1)Cl)Cl)C)=O)(=O)=O > (6045) 2-(2,4-dichlorophenoxy)-N-{[(2-nitrophenyl)sulfonyl]amino}propanamide > (6045) 9 > (6045) 4 > (6045) 5 > (6045) -4.19516515731812 > (6045) 2.53729009628296 > (6045) 6 > (6045) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 4.3500 -2.1400 0.0000 C 0 0 0 0 0 0 5.0700 -1.4500 0.0000 C 0 0 0 0 0 0 4.8200 -0.4800 0.0000 C 0 0 0 0 0 0 5.4800 0.2600 0.0000 N 0 0 0 0 0 0 4.9400 1.1200 0.0000 N 0 0 0 0 0 0 3.9700 0.8600 0.0000 C 0 0 0 0 0 0 3.9000 -0.1400 0.0000 S 0 0 0 0 0 0 3.2300 1.5100 0.0000 N 0 0 0 0 0 0 2.2800 1.1800 0.0000 S 0 0 0 0 0 0 1.3100 0.8300 0.0000 C 0 0 0 0 0 0 0.5200 1.4700 0.0000 C 0 0 0 0 0 0 -0.3900 1.1400 0.0000 C 0 0 0 0 0 0 -0.5600 0.1300 0.0000 C 0 0 0 0 0 0 0.2100 -0.4800 0.0000 C 0 0 0 0 0 0 1.1600 -0.1600 0.0000 C 0 0 0 0 0 0 -1.5200 -0.1400 0.0000 N 0 0 0 0 0 0 -2.2500 0.5800 0.0000 C 0 0 0 0 0 0 -3.1500 0.2900 0.0000 C 0 0 0 0 0 0 -3.9000 1.0100 0.0000 C 0 0 0 0 0 0 -4.8600 0.7700 0.0000 C 0 0 0 0 0 0 -5.1300 -0.2200 0.0000 O 0 0 0 0 0 0 -5.4800 1.5100 0.0000 O 0 0 0 0 0 0 -1.9900 1.5300 0.0000 O 0 0 0 0 0 0 1.9000 2.1400 0.0000 O 0 0 0 0 0 0 2.5900 0.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 9 24 2 0 9 25 2 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 1 0 17 23 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 M END > (6046) ST026448 > (6046) C14H14N4O5S2 > (6046) 382.421112060547 > (6046) > (6046) 76 > (6046) F > (6046) 7 > (6046) MyriaScreenII > (6046) http://myriascreen.com/ > (6046) CCc1sc(NS(c2ccc(NC(/C=C\C(=O)O)=O)cc2)(=O)=O)nn1 > (6046) (2E)-3-[N-(4-{[(5-ethyl(1,3,4-thiadiazol-2-yl))amino]sulfonyl}phenyl)carbamoyl ]prop-2-enoic acid > (6046) 9 > (6046) 4 > (6046) 4 > (6046) -3.43094515800476 > (6046) 0.581789016723633 > (6046) 5 > (6046) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 2.7500 -2.2300 0.0000 C 0 0 0 0 0 0 3.2600 -1.3900 0.0000 C 0 0 0 0 0 0 4.2600 -1.3900 0.0000 C 0 0 0 0 0 0 4.7600 -0.5200 0.0000 C 0 0 0 0 0 0 5.7500 -0.5200 0.0000 C 0 0 0 0 0 0 4.2600 0.3600 0.0000 N 0 0 0 0 0 0 3.2600 0.3600 0.0000 C 0 0 0 0 0 0 2.7500 -0.5200 0.0000 N 0 0 0 0 0 0 2.7500 1.2000 0.0000 N 0 0 0 0 0 0 1.7700 1.2000 0.0000 S 0 0 0 0 0 0 0.7500 1.2000 0.0000 C 0 0 0 0 0 0 0.2700 2.0700 0.0000 C 0 0 0 0 0 0 -0.7400 2.0700 0.0000 C 0 0 0 0 0 0 -1.2500 1.2000 0.0000 C 0 0 0 0 0 0 -0.7400 0.3600 0.0000 C 0 0 0 0 0 0 0.2700 0.3600 0.0000 C 0 0 0 0 0 0 -2.2500 1.2000 0.0000 N 0 0 0 0 0 0 -2.7500 0.3600 0.0000 C 0 0 0 0 0 0 -3.7400 0.3600 0.0000 C 0 0 0 0 0 0 -4.2500 -0.5200 0.0000 C 0 0 0 0 0 0 -5.2500 -0.5200 0.0000 C 0 0 0 0 0 0 -5.7500 -1.3900 0.0000 O 0 0 0 0 0 0 -5.7500 0.3600 0.0000 O 0 0 0 0 0 0 -2.2500 -0.5200 0.0000 O 0 0 0 0 0 0 1.7700 2.2300 0.0000 O 0 0 0 0 0 0 1.7700 0.2000 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 8 2 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 10 25 2 0 10 26 2 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 18 19 1 0 18 24 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 M END > (6047) ST026449 > (6047) C16H16N4O5S > (6047) 376.393005371094 > (6047) > (6047) 76 > (6047) G > (6047) 7 > (6047) MyriaScreenII > (6047) http://myriascreen.com/ > (6047) Cc1nc(NS(c2ccc(NC(/C=C\C(=O)O)=O)cc2)(=O)=O)nc(C)c1 > (6047) (2E)-3-[N-(4-{[(4,6-dimethylpyrimidin-2-yl)amino]sulfonyl}phenyl)carbamoyl]pro p-2-enoic acid > (6047) 9 > (6047) 4 > (6047) 3 > (6047) -3.33868026733398 > (6047) 5.77632077038288E-02 > (6047) 5 > (6047) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -1.9400 -0.5700 0.0000 C 0 0 0 0 0 0 -2.7400 0.0400 0.0000 C 0 0 0 0 0 0 -3.6600 -0.3600 0.0000 C 0 0 0 0 0 0 -4.4500 0.2200 0.0000 C 0 0 0 0 0 0 -5.3900 -0.1700 0.0000 O 0 0 0 0 0 0 -4.3300 1.2100 0.0000 O 0 0 0 0 0 0 -2.0700 -1.5500 0.0000 O 0 0 0 0 0 0 -1.0300 -0.1700 0.0000 N 0 0 0 0 0 0 -0.2100 -0.7700 0.0000 N 0 0 0 0 0 0 0.6900 -0.3800 0.0000 C 0 0 0 0 0 0 1.4800 -0.9900 0.0000 C 0 0 0 0 0 0 2.4300 -0.5900 0.0000 C 0 0 0 0 0 0 2.5400 0.3900 0.0000 C 0 0 0 0 0 0 3.4800 0.7800 0.0000 C 0 0 0 0 0 0 4.2800 0.1800 0.0000 C 0 0 0 0 0 0 4.1600 -0.7900 0.0000 C 0 0 0 0 0 0 3.2400 -1.1800 0.0000 C 0 0 0 0 0 0 5.2300 0.5500 0.0000 O 0 0 0 0 0 0 5.3900 1.5500 0.0000 C 0 0 0 0 0 0 0.8000 0.5900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 20 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 M END > (6048) ST026458 > (6048) C13H14N2O5 > (6048) 278.2646484375 > (6048) > (6048) 76 > (6048) H > (6048) 7 > (6048) MyriaScreenII > (6048) http://myriascreen.com/ > (6048) C(/C=C\C(=O)O)(NNC(=O)Cc1ccc(cc1)OC)=O > (6048) (2E)-3-{N-[2-(4-methoxyphenyl)acetylamino]carbamoyl}prop-2-enoic acid > (6048) 7 > (6048) 4 > (6048) 5 > (6048) -2.75123977661133 > (6048) -0.148867219686508 > (6048) 5 > (6048) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 5.5300 -0.3900 0.0000 C 0 0 0 0 0 0 4.6900 0.1100 0.0000 C 0 0 0 0 0 0 3.7900 -0.3600 0.0000 O 0 0 0 0 0 0 2.9400 0.1600 0.0000 C 0 0 0 0 0 0 2.0800 -0.3100 0.0000 C 0 0 0 0 0 0 1.2100 0.2100 0.0000 C 0 0 0 0 0 0 0.3400 -0.2700 0.0000 C 0 0 0 0 0 0 0.3400 -1.2800 0.0000 O 0 0 0 0 0 0 -0.5200 0.2300 0.0000 N 0 0 0 0 0 0 -1.5100 0.2300 0.0000 C 0 0 0 0 0 0 -2.0100 1.1000 0.0000 C 0 0 0 0 0 0 -3.0100 1.1000 0.0000 C 0 0 0 0 0 0 -3.5200 0.2400 0.0000 C 0 0 0 0 0 0 -3.0000 -0.6200 0.0000 C 0 0 0 0 0 0 -1.9900 -0.6300 0.0000 C 0 0 0 0 0 0 -4.4900 0.2600 0.0000 S 0 0 0 0 0 0 -5.5300 0.2700 0.0000 N 0 0 0 0 0 0 -4.5300 -0.7300 0.0000 O 0 0 0 0 0 0 -4.4900 1.2800 0.0000 O 0 0 0 0 0 0 2.9400 1.1700 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 20 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 16 18 2 0 16 19 2 0 M END > (6049) ST026465 > (6049) C12H14N2O5S > (6049) 298.319641113281 > (6049) > (6049) 76 > (6049) A > (6049) 8 > (6049) MyriaScreenII > (6049) http://myriascreen.com/ > (6049) CCOC(/C=C\C(Nc1ccc(S(=O)(=O)N)cc1)=O)=O > (6049) ethyl (2E)-3-[N-(4-sulfamoylphenyl)carbamoyl]prop-2-enoate > (6049) 7 > (6049) 4 > (6049) 4 > (6049) -3.06994605064392 > (6049) 0.249726161360741 > (6049) 5 > (6049) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 4.3300 0.0000 0.0000 O 0 0 0 0 0 0 3.4600 -1.5000 0.0000 O 0 0 0 0 0 0 1.7300 -1.5000 0.0000 N 0 0 0 0 0 0 -1.7300 1.5000 0.0000 O 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 1.5000 0.0000 C 0 0 0 0 0 0 -4.3300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 O 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 17 1 0 3 4 1 0 3 13 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 9 11 2 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 M END > (6050) ST026476 > (6050) C13H19NO4 > (6050) 253.298202514648 > (6050) > (6050) 76 > (6050) B > (6050) 8 > (6050) MyriaScreenII > (6050) http://myriascreen.com/ > (6050) c1c(c(ccc1C(CC(=O)O)N)OCCC)OC > (6050) 3-amino-3-(3-methoxy-4-propoxyphenyl)propanoic acid > (6050) 5 > (6050) 4 > (6050) 8 > (6050) -3.36157274246216 > (6050) 1.63638114929199 > (6050) 4 > (6050) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8400 -0.1200 0.0000 C 0 0 0 0 0 0 -0.0700 0.3200 0.0000 C 0 0 0 0 0 0 0.5200 -0.0200 0.0000 C 0 0 0 0 0 0 1.1000 0.3200 0.0000 C 0 0 0 0 0 0 1.1000 1.6400 0.0000 O 0 0 0 0 0 0 1.8700 -0.1200 0.0000 C 0 0 0 0 0 0 1.8700 -1.1300 0.0000 C 0 0 0 0 0 0 2.7400 -1.6400 0.0000 C 0 0 0 0 0 0 3.6100 -1.1300 0.0000 C 0 0 0 0 0 0 3.6100 -0.1200 0.0000 C 0 0 0 0 0 0 2.7400 0.3800 0.0000 C 0 0 0 0 0 0 -0.0700 1.6400 0.0000 O 0 0 0 0 0 0 -0.8400 -1.1300 0.0000 C 0 0 0 0 0 0 -1.7000 -1.6400 0.0000 C 0 0 0 0 0 0 -2.5700 -1.1300 0.0000 C 0 0 0 0 0 0 -2.5700 -0.1200 0.0000 C 0 0 0 0 0 0 -1.7000 0.3800 0.0000 C 0 0 0 0 0 0 -3.6100 0.4700 0.0000 Cl 0 0 0 0 0 0 0.0000 -1.6200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 17 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 13 14 1 0 13 19 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 M END > (6051) ST026567 > (6051) C15H11ClO3 > (6051) 274.703247070313 > (6051) > (6051) 76 > (6051) C > (6051) 8 > (6051) MyriaScreenII > (6051) http://myriascreen.com/ > (6051) c1(C(CC(=O)c2ccccc2)=O)c(ccc(c1)Cl)O > (6051) 1-(5-chloro-2-hydroxyphenyl)-3-phenylpropane-1,3-dione > (6051) 3 > (6051) 4 > (6051) 4 > (6051) -3.99063301086426 > (6051) 3.00276875495911 > (6051) 3 > (6051) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 -0.0100 2.0700 0.0000 S 0 0 0 0 0 0 0.8600 2.5700 0.0000 N 0 0 0 0 0 0 0.8700 3.5600 0.0000 C 0 0 0 0 0 0 1.7400 4.0500 0.0000 N 0 0 0 0 0 0 1.7500 5.0600 0.0000 C 0 0 0 0 0 0 0.8900 5.5600 0.0000 N 0 0 0 0 0 0 0.0200 5.0600 0.0000 C 0 0 0 0 0 0 0.0100 4.0700 0.0000 C 0 0 0 0 0 0 -0.8400 5.5700 0.0000 C 0 0 0 0 0 0 2.6200 5.5500 0.0000 C 0 0 0 0 0 0 -0.8700 1.5700 0.0000 C 0 0 0 0 0 0 -1.7300 2.0700 0.0000 C 0 0 0 0 0 0 -2.6000 1.5700 0.0000 C 0 0 0 0 0 0 -2.6000 0.5600 0.0000 C 0 0 0 0 0 0 -3.4700 0.0600 0.0000 N 0 0 0 0 0 0 -3.4600 -0.9500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.4400 0.0000 C 0 0 0 0 0 0 -1.7400 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.4400 0.0000 C 0 0 0 0 0 0 -0.8700 -2.4400 0.0000 C 0 0 0 0 0 0 -1.7400 -2.9400 0.0000 C 0 0 0 0 0 0 -2.6000 -2.4400 0.0000 C 0 0 0 0 0 0 -0.0100 -2.9400 0.0000 O 0 0 0 0 0 0 0.8700 -2.4500 0.0000 C 0 0 0 0 0 0 -0.0100 -0.9400 0.0000 O 0 0 0 0 0 0 0.8700 -1.4300 0.0000 C 0 0 0 0 0 0 -4.3200 -1.4400 0.0000 O 0 0 0 0 0 0 -1.7300 0.0700 0.0000 C 0 0 0 0 0 0 -0.8700 0.5600 0.0000 C 0 0 0 0 0 0 -0.5100 2.9400 0.0000 O 0 0 0 0 0 0 0.5000 1.2000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 30 2 0 1 31 2 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 2 0 7 8 1 0 7 9 1 0 11 12 2 0 11 29 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 28 1 0 15 16 1 0 16 17 1 0 16 27 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 19 25 1 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 25 26 1 0 28 29 2 0 M END > (6052) ST026811 > (6052) C21H22N4O5S > (6052) 442.495635986328 > (6052) > (6052) 76 > (6052) D > (6052) 8 > (6052) MyriaScreenII > (6052) http://myriascreen.com/ > (6052) S(Nc1nc(C)nc(c1)C)(c1ccc(NC(c2cc(OC)c(cc2)OC)=O)cc1)(=O)=O > (6052) (3,4-dimethoxyphenyl)-N-(4-{[(2,6-dimethylpyrimidin-4-yl)amino]sulfonyl}phenyl )carboxamide > (6052) 9 > (6052) 4 > (6052) 3 > (6052) -4.46539640426636 > (6052) 2.0938286781311 > (6052) 5 > (6052) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 2.1600 0.3400 0.0000 C 0 0 0 0 0 0 1.3000 0.8500 0.0000 C 0 0 0 0 0 0 0.4200 0.3700 0.0000 N 0 0 0 0 0 0 -0.4200 0.8800 0.0000 N 0 0 0 0 0 0 -1.3000 0.4000 0.0000 C 0 0 0 0 0 0 -2.1500 0.9100 0.0000 C 0 0 0 0 0 0 -3.0300 0.4200 0.0000 C 0 0 0 0 0 0 -3.8900 0.9300 0.0000 O 0 0 0 0 0 0 -3.0600 -0.5800 0.0000 C 0 0 0 0 0 0 -2.1900 -1.0900 0.0000 C 0 0 0 0 0 0 -1.3200 -0.6100 0.0000 C 0 0 0 0 0 0 -1.4900 -1.8100 0.0000 C 0 0 0 0 0 0 -2.8500 -1.8500 0.0000 C 0 0 0 0 0 0 1.3200 1.8500 0.0000 O 0 0 0 0 0 0 3.0200 0.8300 0.0000 C 0 0 0 0 0 0 3.0400 1.8200 0.0000 N 0 0 0 0 0 0 3.8900 0.3100 0.0000 C 0 0 0 0 0 0 3.8700 -0.6900 0.0000 C 0 0 0 0 0 0 2.9900 -1.1700 0.0000 C 0 0 0 0 0 0 2.1400 -0.6600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 20 2 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 11 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (6053) ST026869 > (6053) C15H19N3O2 > (6053) 273.334869384766 > (6053) > (6053) 76 > (6053) E > (6053) 8 > (6053) MyriaScreenII > (6053) http://myriascreen.com/ > (6053) c1(C(NNC2=CC(=O)CC(C2)(C)C)=O)c(N)cccc1 > (6053) (2-aminophenyl)-N-[(5,5-dimethyl-3-oxocyclohex-1-enyl)amino]carboxamide > (6053) 5 > (6053) 4 > (6053) 2 > (6053) -3.48209547996521 > (6053) 1.46954488754272 > (6053) 2 > (6053) 4 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 2.7200 0.4900 0.0000 C 0 0 0 0 0 0 2.5100 -0.4900 0.0000 C 0 0 0 0 0 0 3.2500 -1.1600 0.0000 N 0 0 0 0 0 0 4.1900 -0.8500 0.0000 C 0 0 0 0 0 0 4.9300 -1.5200 0.0000 C 0 0 0 0 0 0 4.7200 -2.5100 0.0000 O 0 0 0 0 0 0 3.7700 -2.8000 0.0000 C 0 0 0 0 0 0 3.0400 -2.1400 0.0000 C 0 0 0 0 0 0 1.5600 -0.8000 0.0000 O 0 0 0 0 0 0 1.9800 1.1600 0.0000 C 0 0 0 0 0 0 1.0300 0.8500 0.0000 C 0 0 0 0 0 0 0.2200 1.4300 0.0000 O 0 0 0 0 0 0 -0.6000 0.8500 0.0000 C 0 0 0 0 0 0 -1.5400 1.1600 0.0000 C 0 0 0 0 0 0 -2.2900 0.4900 0.0000 C 0 0 0 0 0 0 -3.2400 0.8100 0.0000 C 0 0 0 0 0 0 -3.9900 0.1400 0.0000 C 0 0 0 0 0 0 -3.7800 -0.8400 0.0000 O 0 0 0 0 0 0 -4.9300 0.4500 0.0000 O 0 0 0 0 0 0 -3.4500 1.7900 0.0000 C 0 0 0 0 0 0 -2.6900 2.4500 0.0000 C 0 0 0 0 0 0 -1.7600 2.1400 0.0000 C 0 0 0 0 0 0 -1.0000 2.8000 0.0000 Cl 0 0 0 0 0 0 -0.2900 -0.1100 0.0000 C 0 0 0 0 0 0 0.7200 -0.1100 0.0000 C 0 0 0 0 0 0 3.6600 0.7900 0.0000 C 0 0 0 0 0 0 4.6200 1.1000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 26 1 0 2 3 1 0 2 9 2 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 1 0 11 12 1 0 11 25 2 0 12 13 1 0 13 14 1 0 13 24 2 0 14 15 1 0 14 22 2 0 15 16 2 0 16 17 1 0 16 20 1 0 17 18 2 0 17 19 1 0 20 21 2 0 21 22 1 0 22 23 1 0 24 25 1 0 26 27 3 0 M END > (6054) ST026902 > (6054) C19H15ClN2O5 > (6054) 386.791290283203 > (6054) > (6054) 76 > (6054) F > (6054) 8 > (6054) MyriaScreenII > (6054) http://myriascreen.com/ > (6054) C(/C(N1CCOCC1)=O)(=C/c1oc(c2cc(C(=O)O)ccc2Cl)cc1)C#N > (6054) 3-[5-((1Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl)(2-furyl)]-4-chlorobenzoi c acid > (6054) 7 > (6054) 4 > (6054) 5 > (6054) -4.60839176177979 > (6054) 3.66365313529968 > (6054) 5 > (6054) 1 $$$$ 12131116032D http://www.chemnavigator.com 37 43 0 0 0 0 0 0 0 0999 V2000 0.6500 3.2100 0.0000 C 0 0 0 0 0 0 1.5100 2.7100 0.0000 C 0 0 0 0 0 0 2.2200 3.5400 0.0000 N 0 0 0 0 0 0 1.7300 4.4000 0.0000 N 0 0 0 0 0 0 0.7500 4.2000 0.0000 C 0 0 0 0 0 0 0.0100 4.8700 0.0000 C 0 0 0 0 0 0 3.2200 3.4400 0.0000 C 0 0 0 0 0 0 3.8000 4.2700 0.0000 C 0 0 0 0 0 0 4.7800 4.1900 0.0000 C 0 0 0 0 0 0 5.2100 3.2800 0.0000 C 0 0 0 0 0 0 4.6500 2.4600 0.0000 C 0 0 0 0 0 0 3.6400 2.5400 0.0000 C 0 0 0 0 0 0 1.7700 1.8200 0.0000 O 0 0 0 0 0 0 -0.2500 2.7500 0.0000 C 0 0 0 0 0 0 -0.2900 1.7500 0.0000 C 0 0 0 0 0 0 -1.1300 1.2100 0.0000 C 0 0 0 0 0 0 -0.8700 0.2400 0.0000 N 0 0 0 0 0 0 0.1300 0.1900 0.0000 C 0 0 0 0 0 0 0.4800 1.1300 0.0000 C 0 0 0 0 0 0 0.6700 -0.6500 0.0000 C 0 0 0 0 0 0 -1.4900 -0.5400 0.0000 C 0 0 0 0 0 0 -2.4800 -0.3800 0.0000 C 0 0 0 0 0 0 -3.1100 -1.1700 0.0000 C 0 0 0 0 0 0 -2.7500 -2.1000 0.0000 C 0 0 0 0 0 0 -3.3700 -2.8800 0.0000 C 0 0 0 0 0 0 -4.3700 -3.0900 0.0000 C 0 0 0 0 0 0 -4.5200 -4.1100 0.0000 C 0 0 0 0 0 0 -5.1600 -4.9000 0.0000 C 0 0 0 0 0 0 -4.1600 -4.6900 0.0000 C 0 0 0 0 0 0 -4.0100 -3.6800 0.0000 C 0 0 0 0 0 0 -3.1600 -4.8500 0.0000 C 0 0 0 0 0 0 -2.5200 -4.0500 0.0000 C 0 0 0 0 0 0 -2.6300 -3.0400 0.0000 C 0 0 0 0 0 0 -3.5200 -4.2600 0.0000 C 0 0 0 0 0 0 -1.7600 -2.2500 0.0000 C 0 0 0 0 0 0 -1.1300 -1.4800 0.0000 C 0 0 0 0 0 0 -2.0600 1.5600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 2 0 2 3 1 0 2 13 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 16 37 1 0 17 18 1 0 17 21 1 0 18 19 2 0 18 20 1 0 21 22 1 0 21 36 2 0 22 23 2 0 23 24 1 0 24 25 1 0 24 35 2 0 25 26 1 0 25 30 1 0 25 33 1 0 26 27 1 0 27 28 1 0 27 34 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 35 36 1 0 M END > (6055) ST026925 > (6055) C33H35N3O > (6055) 489.660522460938 > (6055) > (6055) 76 > (6055) G > (6055) 8 > (6055) MyriaScreenII > (6055) http://myriascreen.com/ > (6055) C1(/C(N(c2ccccc2)N=C1C)=O)=C/c1c(n(c2ccc(C34CC5CC(C4)CC(C3)C5)cc2)c(c1)C)C > (6055) 4-{[1-(4-adamantanylphenyl)-2,5-dimethylpyrrol-3-yl]methylene}-3-methyl-1-phen yl-1,2-diazolin-5-one > (6055) 4 > (6055) 3 > (6055) 1 > (6055) -7.71303081512451 > (6055) 10.6784000396729 > (6055) 1 > (6055) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.5800 0.3600 0.0000 C 0 0 0 0 0 0 -2.4600 1.3500 0.0000 C 0 0 0 0 0 0 -1.4500 1.5100 0.0000 C 0 0 0 0 0 0 -0.9900 0.6400 0.0000 C 0 0 0 0 0 0 -0.0100 0.5100 0.0000 C 0 0 0 0 0 0 0.3600 -0.4000 0.0000 N 0 0 0 0 0 0 1.3500 -0.5200 0.0000 C 0 0 0 0 0 0 1.7700 -1.4400 0.0000 C 0 0 0 0 0 0 2.8000 -1.5100 0.0000 C 0 0 0 0 0 0 3.3400 -0.6800 0.0000 C 0 0 0 0 0 0 4.3500 -0.7400 0.0000 C 0 0 0 0 0 0 2.8800 0.2200 0.0000 C 0 0 0 0 0 0 1.8700 0.2700 0.0000 C 0 0 0 0 0 0 3.4900 1.0700 0.0000 I 0 0 0 0 0 0 -1.7100 -0.0700 0.0000 S 0 0 0 0 0 0 -3.4400 -0.1200 0.0000 N 0 0 0 0 0 0 -3.5200 -1.1100 0.0000 O 0 0 0 0 0 0 -4.3500 0.3200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 16 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 12 14 1 0 16 17 2 0 16 18 1 0 M CHG 2 16 1 18 -1 M END > (6056) ST026953 > (6056) C12H9IN2O2S > (6056) 372.186218261719 > (6056) > (6056) 76 > (6056) H > (6056) 8 > (6056) MyriaScreenII > (6056) http://myriascreen.com/ > (6056) c1([N+]([O-])=O)sc(/C=N\c2cc(I)c(cc2)C)cc1 > (6056) 5-[(1E)-2-(3-iodo-4-methylphenyl)-2-azavinyl]-2-nitrothiophene > (6056) 4 > (6056) 4 > (6056) 1 > (6056) -4.74944496154785 > (6056) 4.94311904907227 > (6056) 2 > (6056) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 1.3000 3.2600 0.0000 N 0 0 0 0 0 0 1.3000 2.2600 0.0000 C 0 0 0 0 0 0 0.4300 1.7600 0.0000 C 0 0 0 0 0 0 -0.4500 2.2600 0.0000 O 0 0 0 0 0 0 -1.3000 1.7400 0.0000 C 0 0 0 0 0 0 -2.1700 2.2200 0.0000 O 0 0 0 0 0 0 -1.2800 0.7200 0.0000 C 0 0 0 0 0 0 -0.4100 0.2500 0.0000 O 0 0 0 0 0 0 -0.3900 -0.7500 0.0000 C 0 0 0 0 0 0 -1.2300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.2300 -2.2400 0.0000 C 0 0 0 0 0 0 -0.3700 -2.7500 0.0000 C 0 0 0 0 0 0 -0.3700 -3.7400 0.0000 Br 0 0 0 0 0 0 0.5000 -2.2400 0.0000 C 0 0 0 0 0 0 0.4800 -1.2300 0.0000 C 0 0 0 0 0 0 0.4300 0.7400 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.7400 0.0000 C 0 0 0 0 0 0 2.1700 1.7600 0.0000 C 0 0 0 0 0 0 2.1700 3.7400 0.0000 O 0 0 0 0 0 0 0.4300 3.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 2 0 2 3 2 0 2 19 1 0 3 4 1 0 3 16 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 16 17 2 0 17 18 1 0 18 19 2 0 M CHG 2 1 1 20 -1 M END > (6057) ST027079 > (6057) C14H10BrNO5 > (6057) 352.141143798828 > (6057) > (6057) 76 > (6057) A > (6057) 9 > (6057) MyriaScreenII > (6057) http://myriascreen.com/ > (6057) [N+](c1c(OC(=O)COc2ccc(cc2)Br)cccc1)([O-])=O > (6057) 2-nitrophenyl 2-(4-bromophenoxy)acetate > (6057) 6 > (6057) 4 > (6057) 4 > (6057) -4.53131914138794 > (6057) 4.32408428192139 > (6057) 5 > (6057) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.0100 0.6400 0.0000 C 0 0 0 0 0 0 0.0000 0.6400 0.0000 C 0 0 0 0 0 0 -0.5000 -0.2300 0.0000 C 0 0 0 0 0 0 0.0100 -1.0900 0.0000 C 0 0 0 0 0 0 1.0100 -1.0900 0.0000 C 0 0 0 0 0 0 1.5000 -0.2300 0.0000 C 0 0 0 0 0 0 2.4900 -0.2300 0.0000 C 0 0 0 0 0 0 2.9900 -1.0900 0.0000 C 0 0 0 0 0 0 2.4900 -1.9500 0.0000 C 0 0 0 0 0 0 1.5000 -1.9500 0.0000 C 0 0 0 0 0 0 3.1900 -2.6500 0.0000 C 0 0 0 0 0 0 -0.4900 -1.9600 0.0000 C 0 0 0 0 0 0 -1.4900 -1.9700 0.0000 C 0 0 0 0 0 0 -1.9900 -1.1100 0.0000 C 0 0 0 0 0 0 -1.5000 -0.2400 0.0000 C 0 0 0 0 0 0 -2.2200 0.4800 0.0000 N 0 0 0 0 0 0 -1.9500 1.4600 0.0000 O 0 0 0 0 0 0 -3.1900 0.2200 0.0000 O 0 0 0 0 0 0 1.0000 1.6500 0.0000 C 0 0 0 0 0 0 1.0000 2.6500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 1 0 2 3 1 0 3 4 2 0 3 15 1 0 4 5 1 0 4 12 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 19 20 3 0 M CHG 2 16 1 17 -1 M END > (6058) ST027134 > (6058) C16H12N2O2 > (6058) 264.283569335938 > (6058) > (6058) 76 > (6058) B > (6058) 9 > (6058) MyriaScreenII > (6058) http://myriascreen.com/ > (6058) C1C(c2c(cc(cc2)C)c2c1c(ccc2)[N+]([O-])=O)C#N > (6058) 6-methyl-1-nitro-9,10-dihydrophenanthrene-9-carbonitrile > (6058) 4 > (6058) 4 > (6058) 0 > (6058) -4.4782772064209 > (6058) 4.34953022003174 > (6058) 2 > (6058) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -1.9700 -0.1900 0.0000 C 0 0 0 0 0 0 -1.3500 -0.5500 0.0000 C 0 0 0 0 0 0 -0.7000 -0.1900 0.0000 C 0 0 0 0 0 0 -0.0800 -0.5500 0.0000 C 0 0 0 0 0 0 0.3900 0.2600 0.0000 C 0 0 0 0 0 0 1.3400 0.2600 0.0000 C 0 0 0 0 0 0 1.8200 -0.5600 0.0000 C 0 0 0 0 0 0 1.3400 -1.3700 0.0000 C 0 0 0 0 0 0 0.3900 -1.3700 0.0000 C 0 0 0 0 0 0 3.0900 -0.5600 0.0000 O 0 0 0 0 0 0 4.4500 -1.3400 0.0000 C 0 0 0 0 0 0 -0.7000 0.8100 0.0000 O 0 0 0 0 0 0 -2.6000 -0.5500 0.0000 C 0 0 0 0 0 0 -3.2400 -0.1900 0.0000 C 0 0 0 0 0 0 -4.1200 0.3200 0.0000 N 0 0 0 0 0 0 -2.6200 -1.5300 0.0000 C 0 0 0 0 0 0 -3.4600 -1.9900 0.0000 C 0 0 0 0 0 0 -3.4600 -2.9700 0.0000 C 0 0 0 0 0 0 -2.6200 -3.4600 0.0000 C 0 0 0 0 0 0 -1.7800 -2.9700 0.0000 C 0 0 0 0 0 0 -1.7800 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6200 -4.6600 0.0000 Br 0 0 0 0 0 0 -1.9800 0.9700 0.0000 C 0 0 0 0 0 0 -1.5000 1.8100 0.0000 C 0 0 0 0 0 0 -1.9900 2.6500 0.0000 C 0 0 0 0 0 0 -2.9500 2.6300 0.0000 C 0 0 0 0 0 0 -3.4400 1.7900 0.0000 C 0 0 0 0 0 0 -2.9300 0.9700 0.0000 C 0 0 0 0 0 0 -2.9500 3.7800 0.0000 O 0 0 0 0 0 0 -4.4500 4.6600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 23 1 0 2 3 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 13 14 1 0 13 16 1 0 14 15 3 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 29 1 0 27 28 2 0 29 30 1 0 M END > (6059) ST027153 > (6059) C25H22BrNO3 > (6059) 464.358612060547 > (6059) > (6059) 76 > (6059) C > (6059) 9 > (6059) MyriaScreenII > (6059) http://myriascreen.com/ > (6059) C(C(C(C#N)c1ccc(cc1)Br)c1ccc(cc1)OC)C(c1ccc(cc1)OC)=O > (6059) 3,5-bis(4-methoxyphenyl)-2-(4-bromophenyl)-5-oxopentanenitrile > (6059) 4 > (6059) 3 > (6059) 3 > (6059) -5.85922718048096 > (6059) 6.23539686203003 > (6059) 3 > (6059) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 2.1200 0.4000 0.0000 C 0 0 0 0 0 0 3.1300 0.4000 0.0000 C 0 0 0 0 0 0 3.4300 -0.5500 0.0000 C 0 0 0 0 0 0 2.6400 -1.1400 0.0000 N 0 0 0 0 0 0 2.6700 -2.1300 0.0000 C 0 0 0 0 0 0 1.8100 -0.5500 0.0000 N 0 0 0 0 0 0 3.7500 1.1400 0.0000 Cl 0 0 0 0 0 0 1.5200 1.2200 0.0000 C 0 0 0 0 0 0 1.9400 2.1300 0.0000 O 0 0 0 0 0 0 0.5300 1.2200 0.0000 N 0 0 0 0 0 0 -0.4600 0.8700 0.0000 C 0 0 0 0 0 0 -0.6600 -0.1500 0.0000 C 0 0 0 0 0 0 -1.6100 -0.4600 0.0000 C 0 0 0 0 0 0 -2.3800 0.1900 0.0000 C 0 0 0 0 0 0 -2.2000 1.2100 0.0000 C 0 0 0 0 0 0 -1.2100 1.5200 0.0000 C 0 0 0 0 0 0 -3.1800 -0.1100 0.0000 O 0 0 0 0 0 0 -3.7500 0.4000 0.0000 C 0 0 0 0 0 0 -0.2200 -1.0500 0.0000 O 0 0 0 0 0 0 -1.1200 -1.8700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 8 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 1 0 4 6 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 19 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 19 20 1 0 M END > (6060) ST027170 > (6060) C13H14ClN3O3 > (6060) 295.725280761719 > (6060) > (6060) 76 > (6060) D > (6060) 9 > (6060) MyriaScreenII > (6060) http://myriascreen.com/ > (6060) c1(c(cn(n1)C)Cl)C(Nc1c(cc(cc1)OC)OC)=O > (6060) N-(2,4-dimethoxyphenyl)(4-chloro-1-methylpyrazol-3-yl)carboxamide > (6060) 6 > (6060) 4 > (6060) 3 > (6060) -3.76934695243835 > (6060) 2.15756750106812 > (6060) 3 > (6060) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 0.2800 1.2900 0.0000 C 0 0 0 0 0 0 -0.2400 2.1600 0.0000 C 0 0 0 0 0 0 0.2500 3.0400 0.0000 O 0 0 0 0 0 0 -1.2500 2.1600 0.0000 N 0 0 0 0 0 0 -1.7600 3.0200 0.0000 N 0 0 0 0 0 0 -1.2600 3.8700 0.0000 C 0 0 0 0 0 0 -1.7700 4.7600 0.0000 C 0 0 0 0 0 0 -2.7800 4.7500 0.0000 O 0 0 0 0 0 0 -3.2600 3.8800 0.0000 C 0 0 0 0 0 0 -2.7400 3.0200 0.0000 C 0 0 0 0 0 0 -0.2200 0.4200 0.0000 C 0 0 0 0 0 0 0.2800 -0.4600 0.0000 C 0 0 0 0 0 0 -0.2400 -1.3000 0.0000 C 0 0 0 0 0 0 0.2500 -2.1700 0.0000 C 0 0 0 0 0 0 -0.2400 -3.0500 0.0000 C 0 0 0 0 0 0 -1.2500 -3.0200 0.0000 C 0 0 0 0 0 0 -1.7400 -2.1600 0.0000 C 0 0 0 0 0 0 -1.2500 -1.3000 0.0000 C 0 0 0 0 0 0 0.2500 -3.9100 0.0000 O 0 0 0 0 0 0 -0.2400 -4.7600 0.0000 C 0 0 0 0 0 0 1.2600 -0.4300 0.0000 N 0 0 0 0 0 0 1.7600 0.4200 0.0000 C 0 0 0 0 0 0 1.2600 1.2900 0.0000 C 0 0 0 0 0 0 1.7600 2.1600 0.0000 C 0 0 0 0 0 0 2.7700 2.1600 0.0000 C 0 0 0 0 0 0 3.2600 1.2900 0.0000 C 0 0 0 0 0 0 2.7700 0.4200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 23 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 2 0 12 13 1 0 12 21 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 19 20 1 0 21 22 2 0 22 23 1 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (6061) ST027180 > (6061) C21H21N3O3 > (6061) 363.416168212891 > (6061) > (6061) 76 > (6061) E > (6061) 9 > (6061) MyriaScreenII > (6061) http://myriascreen.com/ > (6061) c1(C(NN2CCOCC2)=O)cc(c2cc(OC)ccc2)nc2c1cccc2 > (6061) [2-(3-methoxyphenyl)(4-quinolyl)]-N-morpholin-4-ylcarboxamide > (6061) 6 > (6061) 4 > (6061) 3 > (6061) -4.65719223022461 > (6061) 3.26424860954285 > (6061) 3 > (6061) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 2.6300 -1.4700 0.0000 C 0 0 0 0 0 0 2.1200 -0.5900 0.0000 C 0 0 0 0 0 0 2.6300 0.2600 0.0000 O 0 0 0 0 0 0 1.1300 -0.5900 0.0000 N 0 0 0 0 0 0 0.6200 0.2600 0.0000 C 0 0 0 0 0 0 1.0100 1.1500 0.0000 S 0 0 0 0 0 0 0.2600 1.8500 0.0000 C 0 0 0 0 0 0 -0.6100 1.3200 0.0000 C 0 0 0 0 0 0 -1.5200 1.7000 0.0000 C 0 0 0 0 0 0 -1.6500 2.6700 0.0000 C 0 0 0 0 0 0 -2.5600 3.0600 0.0000 C 0 0 0 0 0 0 -3.3700 2.4900 0.0000 C 0 0 0 0 0 0 -3.2400 1.5100 0.0000 C 0 0 0 0 0 0 -2.3300 1.1200 0.0000 C 0 0 0 0 0 0 -4.0500 0.9100 0.0000 Cl 0 0 0 0 0 0 -4.2900 2.8700 0.0000 Cl 0 0 0 0 0 0 -0.3700 0.3200 0.0000 N 0 0 0 0 0 0 3.6100 -1.5600 0.0000 C 0 0 0 0 0 0 4.2900 -0.8000 0.0000 C 0 0 0 0 0 0 3.8400 -2.5600 0.0000 O 0 0 0 0 0 0 2.9900 -3.0600 0.0000 C 0 0 0 0 0 0 2.2400 -2.4200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 22 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 17 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 17 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 13 15 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 2 0 M END > (6062) ST027198 > (6062) C15H10Cl2N2O2S > (6062) 353.228088378906 > (6062) > (6062) 76 > (6062) F > (6062) 9 > (6062) MyriaScreenII > (6062) http://myriascreen.com/ > (6062) c1(C(Nc2nc(c3cc(Cl)c(cc3)Cl)cs2)=O)c(occ1)C > (6062) N-[4-(3,4-dichlorophenyl)(1,3-thiazol-2-yl)](2-methyl(3-furyl))carboxamide > (6062) 4 > (6062) 4 > (6062) 2 > (6062) -4.65413665771484 > (6062) 4.28492307662964 > (6062) 2 > (6062) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 2.6000 -0.2500 0.0000 N 0 0 0 0 0 0 2.5900 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7400 0.0000 C 0 0 0 0 0 0 0.8600 -1.2400 0.0000 N 0 0 0 0 0 0 -0.0100 -1.7400 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2400 0.0000 C 0 0 0 0 0 0 -1.7400 -1.7300 0.0000 N 0 0 0 0 0 0 -2.6000 -1.2300 0.0000 C 0 0 0 0 0 0 -3.4700 -1.7300 0.0000 C 0 0 0 0 0 0 -4.3400 -1.2300 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2300 0.0000 C 0 0 0 0 0 0 -3.4600 0.2700 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2400 0.0000 C 0 0 0 0 0 0 -5.2000 0.2800 0.0000 F 0 0 0 0 0 0 -5.2000 -1.7400 0.0000 Cl 0 0 0 0 0 0 -0.8700 -0.2400 0.0000 O 0 0 0 0 0 0 0.8600 -0.2400 0.0000 C 0 0 0 0 0 0 1.7300 0.2600 0.0000 C 0 0 0 0 0 0 3.4700 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2600 0.0000 C 0 0 0 0 0 0 5.2000 0.2300 0.0000 C 0 0 0 0 0 0 5.2000 1.2400 0.0000 C 0 0 0 0 0 0 4.3300 1.7400 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 17 1 0 5 6 1 0 6 7 1 0 6 16 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 14 1 0 12 13 2 0 17 18 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (6063) ST027335 > (6063) C18H19ClFN3O > (6063) 347.819580078125 > (6063) > (6063) 76 > (6063) G > (6063) 9 > (6063) MyriaScreenII > (6063) http://myriascreen.com/ > (6063) N1(CCN(CC1)CC(Nc1cc(c(F)cc1)Cl)=O)c1ccccc1 > (6063) N-(3-chloro-4-fluorophenyl)-2-(4-phenylpiperazinyl)acetamide > (6063) 4 > (6063) 4 > (6063) 1 > (6063) -4.48367357254028 > (6063) 3.34286856651306 > (6063) 1 > (6063) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 4.3000 -0.7200 0.0000 N 0 0 0 0 0 0 3.5000 -1.3200 0.0000 C 0 0 0 0 0 0 3.8000 -2.2700 0.0000 N 0 0 0 0 0 0 4.8000 -2.2700 0.0000 N 0 0 0 0 0 0 5.1100 -1.3200 0.0000 N 0 0 0 0 0 0 2.6300 -0.8200 0.0000 S 0 0 0 0 0 0 1.7600 -1.3200 0.0000 C 0 0 0 0 0 0 0.8900 -0.8200 0.0000 C 0 0 0 0 0 0 0.0300 -1.3200 0.0000 N 0 0 0 0 0 0 -0.8400 -0.8200 0.0000 C 0 0 0 0 0 0 -0.8300 0.1900 0.0000 C 0 0 0 0 0 0 -1.7000 0.6900 0.0000 C 0 0 0 0 0 0 -2.5700 0.1900 0.0000 C 0 0 0 0 0 0 -3.4300 0.6800 0.0000 O 0 0 0 0 0 0 -4.3000 0.1800 0.0000 C 0 0 0 0 0 0 -5.1600 0.6800 0.0000 F 0 0 0 0 0 0 -4.2900 -0.8200 0.0000 F 0 0 0 0 0 0 -5.1700 -0.3100 0.0000 F 0 0 0 0 0 0 -2.5600 -0.8200 0.0000 C 0 0 0 0 0 0 -1.7000 -1.3100 0.0000 C 0 0 0 0 0 0 0.8900 0.1800 0.0000 O 0 0 0 0 0 0 4.3000 0.2800 0.0000 C 0 0 0 0 0 0 5.1700 0.7800 0.0000 C 0 0 0 0 0 0 5.1700 1.7700 0.0000 C 0 0 0 0 0 0 4.3000 2.2700 0.0000 C 0 0 0 0 0 0 3.4300 1.7700 0.0000 C 0 0 0 0 0 0 3.4300 0.7700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 22 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 21 2 0 9 10 1 0 10 11 2 0 10 20 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 19 20 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (6064) ST027355 > (6064) C16H12F3N5O2S > (6064) 395.364990234375 > (6064) > (6064) 76 > (6064) H > (6064) 9 > (6064) MyriaScreenII > (6064) http://myriascreen.com/ > (6064) n1(c(nnn1)SCC(Nc1ccc(OC(F)(F)F)cc1)=O)c1ccccc1 > (6064) 2-(1-phenyl(1,2,3,4-tetraazol-5-ylthio))-N-[4-(trifluoromethoxy)phenyl]acetami de > (6064) 7 > (6064) 4 > (6064) 3 > (6064) -4.68253755569458 > (6064) 4.20387697219849 > (6064) 2 > (6064) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.3200 -0.3300 0.0000 C 0 0 0 0 0 0 -1.9800 -1.0600 0.0000 C 0 0 0 0 0 0 -2.9600 -0.8500 0.0000 N 0 0 0 0 0 0 -3.2600 0.1100 0.0000 C 0 0 0 0 0 0 -2.5800 0.8500 0.0000 N 0 0 0 0 0 0 -2.8900 1.8000 0.0000 C 0 0 0 0 0 0 -3.8700 2.0200 0.0000 C 0 0 0 0 0 0 -4.5400 1.2800 0.0000 C 0 0 0 0 0 0 -4.2400 0.3300 0.0000 C 0 0 0 0 0 0 -5.5200 1.5000 0.0000 C 0 0 0 0 0 0 -1.6900 -2.0200 0.0000 O 0 0 0 0 0 0 -0.3100 -0.3300 0.0000 O 0 0 0 0 0 0 0.0000 0.6200 0.0000 C 0 0 0 0 0 0 -0.8000 1.2000 0.0000 C 0 0 0 0 0 0 -1.6100 0.6300 0.0000 C 0 0 0 0 0 0 0.9500 0.9400 0.0000 C 0 0 0 0 0 0 1.6900 0.2800 0.0000 O 0 0 0 0 0 0 2.6500 0.5900 0.0000 C 0 0 0 0 0 0 3.3900 -0.0800 0.0000 C 0 0 0 0 0 0 4.3500 0.2200 0.0000 C 0 0 0 0 0 0 4.5600 1.2000 0.0000 C 0 0 0 0 0 0 5.5200 1.5000 0.0000 Cl 0 0 0 0 0 0 3.8300 1.8700 0.0000 C 0 0 0 0 0 0 2.8700 1.5700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 15 2 0 2 3 1 0 2 11 2 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 M END > (6065) ST027370 > (6065) C18H15ClN2O3 > (6065) 342.781494140625 > (6065) > (6065) 76 > (6065) A > (6065) 10 > (6065) MyriaScreenII > (6065) http://myriascreen.com/ > (6065) c1(C(Nc2nccc(c2)C)=O)oc(COc2ccc(cc2)Cl)cc1 > (6065) {5-[(4-chlorophenoxy)methyl](2-furyl)}-N-(4-methyl(2-pyridyl))carboxamide > (6065) 5 > (6065) 4 > (6065) 3 > (6065) -4.36779069900513 > (6065) 3.0999550819397 > (6065) 3 > (6065) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 -3.6700 0.3100 0.0000 N 0 0 0 0 0 0 -2.6700 0.1700 0.0000 C 0 0 0 0 0 0 -2.2400 1.0700 0.0000 O 0 0 0 0 0 0 -2.9600 1.7600 0.0000 C 0 0 0 0 0 0 -3.8400 1.2900 0.0000 C 0 0 0 0 0 0 -4.6900 1.8300 0.0000 C 0 0 0 0 0 0 -4.6500 2.8200 0.0000 C 0 0 0 0 0 0 -3.7700 3.2900 0.0000 C 0 0 0 0 0 0 -2.9200 2.7700 0.0000 C 0 0 0 0 0 0 -5.5000 3.3500 0.0000 C 0 0 0 0 0 0 -2.2200 -0.7100 0.0000 C 0 0 0 0 0 0 -1.2200 -0.7400 0.0000 C 0 0 0 0 0 0 -0.7500 -1.6200 0.0000 C 0 0 0 0 0 0 0.2500 -1.6600 0.0000 N 0 0 0 0 0 0 1.2200 -1.4300 0.0000 C 0 0 0 0 0 0 2.1900 -1.6800 0.0000 C 0 0 0 0 0 0 2.9600 -1.0300 0.0000 O 0 0 0 0 0 0 3.8100 -1.5600 0.0000 C 0 0 0 0 0 0 3.5700 -2.5300 0.0000 C 0 0 0 0 0 0 2.5700 -2.6000 0.0000 C 0 0 0 0 0 0 4.2900 -3.2300 0.0000 C 0 0 0 0 0 0 5.2600 -2.9500 0.0000 C 0 0 0 0 0 0 5.5000 -1.9800 0.0000 C 0 0 0 0 0 0 4.7800 -1.2800 0.0000 C 0 0 0 0 0 0 1.2200 -0.4400 0.0000 O 0 0 0 0 0 0 -1.2800 -2.4700 0.0000 C 0 0 0 0 0 0 -2.2700 -2.4400 0.0000 C 0 0 0 0 0 0 -2.7400 -1.5500 0.0000 C 0 0 0 0 0 0 -0.8100 -3.3500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 11 12 2 0 11 28 1 0 12 13 1 0 13 14 1 0 13 26 2 0 14 15 1 0 15 16 1 0 15 25 2 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 26 27 1 0 26 29 1 0 27 28 2 0 M END > (6066) ST027403 > (6066) C23H15ClN2O3 > (6066) 402.836486816406 > (6066) > (6066) 76 > (6066) B > (6066) 10 > (6066) MyriaScreenII > (6066) http://myriascreen.com/ > (6066) n1c(oc2c1cc(cc2)C)c1cc(NC(c2oc3ccccc3c2)=O)c(cc1)Cl > (6066) benzo[d]furan-2-yl-N-[2-chloro-5-(5-methylbenzoxazol-2-yl)phenyl]carboxamide > (6066) 5 > (6066) 3 > (6066) 2 > (6066) -5.65459775924683 > (6066) 6.235023021698 > (6066) 3 > (6066) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.7500 0.0000 N 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8600 0.2600 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2600 0.0000 N 0 0 0 0 0 0 2.5900 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 4.3300 1.2500 0.0000 N 0 0 0 0 0 0 4.3300 0.2600 0.0000 C 0 0 0 0 0 0 3.4600 -0.2400 0.0000 C 0 0 0 0 0 0 5.1900 1.7500 0.0000 C 0 0 0 0 0 0 6.0600 1.2500 0.0000 C 0 0 0 0 0 0 6.0600 0.2600 0.0000 O 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 0.8600 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8600 0.2500 0.0000 N 0 0 0 0 0 0 -0.8600 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.2600 0.0000 C 0 0 0 0 0 0 -3.4500 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2600 0.0000 C 0 0 0 0 0 0 -5.1900 -0.2500 0.0000 O 0 0 0 0 0 0 -6.0600 0.2600 0.0000 C 0 0 0 0 0 0 -5.1900 1.7500 0.0000 O 0 0 0 0 0 0 -5.1900 2.7500 0.0000 C 0 0 0 0 0 0 -1.7400 -1.2500 0.0000 O 0 0 0 0 0 0 -0.8700 -2.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 30 1 0 1 31 2 0 2 3 2 0 2 16 1 0 3 4 1 0 3 17 1 0 4 5 2 0 5 6 1 0 5 15 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 1 0 13 14 1 0 15 16 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 22 28 1 0 23 24 1 0 23 26 1 0 24 25 2 0 26 27 1 0 28 29 1 0 M CHG 2 1 1 30 -1 M END > (6067) ST027440 > (6067) C22H30N4O5 > (6067) 430.504150390625 > (6067) > (6067) 76 > (6067) C > (6067) 10 > (6067) MyriaScreenII > (6067) http://myriascreen.com/ > (6067) [N+](c1c(cc(N2CCN(CCO)CC2)cc1)NCCc1cc(c(OC)cc1)OC)([O-])=O > (6067) 2-[4-(3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-nitrophenyl)piperazinyl]ethan- 1-ol > (6067) 9 > (6067) 4 > (6067) 7 > (6067) -4.74215269088745 > (6067) 2.92134261131287 > (6067) 5 > (6067) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -1.7400 -2.5200 0.0000 N 0 0 0 0 0 0 -0.8700 -2.0100 0.0000 C 0 0 0 0 0 0 0.0000 -2.5100 0.0000 C 0 0 0 0 0 0 0.8700 -2.0100 0.0000 C 0 0 0 0 0 0 1.7400 -2.5100 0.0000 N 0 0 0 0 0 0 2.6100 -2.0100 0.0000 C 0 0 0 0 0 0 2.6100 -1.0000 0.0000 N 0 0 0 0 0 0 3.4800 -0.5000 0.0000 C 0 0 0 0 0 0 3.4800 0.5100 0.0000 C 0 0 0 0 0 0 2.6100 1.0100 0.0000 C 0 0 0 0 0 0 2.6100 2.0200 0.0000 C 0 0 0 0 0 0 3.4800 2.5200 0.0000 C 0 0 0 0 0 0 3.4800 3.5300 0.0000 C 0 0 0 0 0 0 2.6100 4.0300 0.0000 C 0 0 0 0 0 0 1.7300 3.5200 0.0000 C 0 0 0 0 0 0 1.7400 2.5100 0.0000 C 0 0 0 0 0 0 4.3600 -1.0000 0.0000 O 0 0 0 0 0 0 3.4900 -2.5100 0.0000 S 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.0100 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8800 -1.0100 0.0000 C 0 0 0 0 0 0 -1.3800 -0.1300 0.0000 C 0 0 0 0 0 0 -2.1100 -0.1300 0.0000 C 0 0 0 0 0 0 -2.6100 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6100 -2.0200 0.0000 C 0 0 0 0 0 0 -3.4900 -2.5200 0.0000 C 0 0 0 0 0 0 -4.3600 -2.0200 0.0000 C 0 0 0 0 0 0 -4.3600 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4900 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7400 -3.5300 0.0000 C 0 0 0 0 0 0 -0.8800 -4.0300 0.0000 O 0 0 0 0 0 0 -2.6200 -4.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 30 1 0 2 3 2 0 2 21 1 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 1 0 6 7 1 0 6 18 2 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 29 2 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 30 31 2 0 30 32 1 0 M END > (6068) ST027468 > (6068) C26H23N3O2S > (6068) 441.553649902344 > (6068) > (6068) 76 > (6068) D > (6068) 10 > (6068) MyriaScreenII > (6068) http://myriascreen.com/ > (6068) N1(c2cc(NC(NC(/C=C\c3ccccc3)=O)=S)ccc2CCc2c1cccc2)C(=O)C > (6068) (2E)-N-{[(5-acetyl(10H,11H-dibenzo[b,f]azaperhydroepin-3-yl))amino]thioxomethy l}-3-phenylprop-2-enamide > (6068) 5 > (6068) 4 > (6068) 1 > (6068) -5.55983972549438 > (6068) 5.07295656204224 > (6068) 2 > (6068) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -4.3200 -1.5000 0.0000 N 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0100 0.0000 C 0 0 0 0 0 0 -0.8600 0.5000 0.0000 N 0 0 0 0 0 0 -0.8600 1.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 N 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 1.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.0100 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 1.5000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 5.1900 0.0000 0.0000 Cl 0 0 0 0 0 0 3.4600 -0.9900 0.0000 Cl 0 0 0 0 0 0 1.7300 3.0000 0.0000 O 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0100 0.0000 C 0 0 0 0 0 0 -2.6000 0.5200 0.0000 C 0 0 0 0 0 0 -3.4600 0.0100 0.0000 C 0 0 0 0 0 0 -0.8600 -1.5000 0.0000 N 0 0 0 0 0 0 -0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 -5.1900 -1.0000 0.0000 O 0 0 0 0 0 0 -4.3200 -2.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 28 1 0 1 29 2 0 2 3 2 0 2 23 1 0 3 4 1 0 3 27 1 0 4 5 2 0 4 24 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 21 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 20 1 0 10 11 1 0 10 19 2 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 13 18 1 0 14 15 2 0 14 17 1 0 15 16 1 0 20 21 1 0 22 23 2 0 24 25 2 0 25 26 1 0 26 27 2 0 M CHG 2 1 1 28 -1 M END > (6069) ST027491 > (6069) C20H16Cl2N4O3 > (6069) 431.277587890625 > (6069) > (6069) 76 > (6069) E > (6069) 10 > (6069) MyriaScreenII > (6069) http://myriascreen.com/ > (6069) [N+](c1c2c(c(N3CCN(C(c4cc(c(Cl)cc4)Cl)=O)CC3)cc1)nccc2)([O-])=O > (6069) 3,4-dichlorophenyl 4-(5-nitro(8-quinolyl))piperazinyl ketone > (6069) 7 > (6069) 4 > (6069) 1 > (6069) -5.12394285202026 > (6069) 4.07032680511475 > (6069) 3 > (6069) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.4300 0.2400 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2600 0.0000 N 0 0 0 0 0 0 -1.3000 0.2400 0.0000 C 0 0 0 0 0 0 -2.1600 -0.2600 0.0000 C 0 0 0 0 0 0 -3.0300 0.2400 0.0000 C 0 0 0 0 0 0 -3.8900 -0.2600 0.0000 C 0 0 0 0 0 0 -4.7600 0.2400 0.0000 Cl 0 0 0 0 0 0 -3.8900 -1.2600 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2600 0.0000 C 0 0 0 0 0 0 -1.3000 1.2400 0.0000 O 0 0 0 0 0 0 1.3000 -0.2600 0.0000 N 0 0 0 0 0 0 2.1600 0.2400 0.0000 C 0 0 0 0 0 0 3.0300 -0.2600 0.0000 N 0 0 0 0 0 0 3.8900 0.2400 0.0000 C 0 0 0 0 0 0 3.8900 1.2500 0.0000 C 0 0 0 0 0 0 4.7600 1.7500 0.0000 Br 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 2.1600 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2400 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 20 2 0 2 3 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 2 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 13 14 2 0 13 19 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 M END > (6070) ST027520 > (6070) C13H9BrClN3OS > (6070) 370.656768798828 > (6070) > (6070) 76 > (6070) F > (6070) 10 > (6070) MyriaScreenII > (6070) http://myriascreen.com/ > (6070) C(NC(c1cc(Cl)ccc1)=O)(Nc1ncc(Br)cc1)=S > (6070) N-{[(5-bromo(2-pyridyl))amino]thioxomethyl}(3-chlorophenyl)carboxamide > (6070) 4 > (6070) 4 > (6070) 1 > (6070) -3.95585632324219 > (6070) 2.4042227268219 > (6070) 1 > (6070) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.8600 -0.5000 0.0000 N 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.5900 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 2.5900 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 4.3300 -2.5000 0.0000 Br 0 0 0 0 0 0 2.5900 0.5000 0.0000 F 0 0 0 0 0 0 -0.0100 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7400 1.0000 0.0000 C 0 0 0 0 0 0 -2.6100 0.5000 0.0000 C 0 0 0 0 0 0 -3.4700 1.0000 0.0000 C 0 0 0 0 0 0 -3.4700 2.0000 0.0000 C 0 0 0 0 0 0 -2.6100 2.5000 0.0000 C 0 0 0 0 0 0 -1.7400 2.0000 0.0000 C 0 0 0 0 0 0 -4.3300 2.5000 0.0000 Cl 0 0 0 0 0 0 -2.6100 -0.5000 0.0000 Cl 0 0 0 0 0 0 -0.0100 -2.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 9 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 10 11 1 0 10 21 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 20 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (6071) ST027529 > (6071) C15H9BrCl2FNO > (6071) 389.050415039063 > (6071) > (6071) 76 > (6071) G > (6071) 10 > (6071) MyriaScreenII > (6071) http://myriascreen.com/ > (6071) N(c1c(cc(cc1)Br)F)C(/C=C\c1c(cc(cc1)Cl)Cl)=O > (6071) (2E)-3-(2,4-dichlorophenyl)-N-(4-bromo-2-fluorophenyl)prop-2-enamide > (6071) 2 > (6071) 4 > (6071) 2 > (6071) -4.96294498443604 > (6071) 5.63184976577759 > (6071) 1 > (6071) 1 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 0.8600 -0.9900 0.0000 C 0 0 0 0 0 0 0.0000 -1.4900 0.0000 C 0 0 0 0 0 0 -0.8600 -0.9900 0.0000 C 0 0 0 0 0 0 -0.8500 0.0200 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8600 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 N 0 0 0 0 0 0 -1.7400 -1.4900 0.0000 N 0 0 0 0 0 0 1.7400 -1.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 M END > (6072) ST027545 > (6072) C6H9N3 > (6072) 123.157676696777 > (6072) 3HCL > (6072) 76 > (6072) H > (6072) 10 > (6072) MyriaScreenII > (6072) http://myriascreen.com/ > (6072) c1(cc(N)cc(c1)N)N > (6072) benzene-1,3,5-triamine > (6072) 3 > (6072) 3 > (6072) 0 > (6072) -2.1535952091217 > (6072) 1.16522037982941 > (6072) 0 > (6072) 6 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.6600 1.2300 0.0000 C 0 0 0 0 0 0 -0.7500 2.1900 0.0000 S 0 0 0 0 0 0 -1.7400 2.4200 0.0000 C 0 0 0 0 0 0 -2.2200 1.5700 0.0000 C 0 0 0 0 0 0 -3.2300 1.5700 0.0000 C 0 0 0 0 0 0 -3.7200 2.4200 0.0000 C 0 0 0 0 0 0 -3.2300 3.2800 0.0000 C 0 0 0 0 0 0 -2.2200 3.2800 0.0000 C 0 0 0 0 0 0 -1.5600 0.8100 0.0000 N 0 0 0 0 0 0 0.2200 0.7400 0.0000 N 0 0 0 0 0 0 0.2400 -0.2800 0.0000 C 0 0 0 0 0 0 1.1000 -0.7800 0.0000 C 0 0 0 0 0 0 1.1000 -1.7700 0.0000 C 0 0 0 0 0 0 1.9600 -2.2600 0.0000 C 0 0 0 0 0 0 2.8400 -1.7700 0.0000 C 0 0 0 0 0 0 2.8400 -0.7800 0.0000 C 0 0 0 0 0 0 1.9600 -0.2800 0.0000 C 0 0 0 0 0 0 3.7200 -2.2900 0.0000 O 0 0 0 0 0 0 3.7200 -3.2800 0.0000 C 0 0 0 0 0 0 0.2200 -2.2900 0.0000 O 0 0 0 0 0 0 -0.6600 -1.7700 0.0000 C 0 0 0 0 0 0 -0.6100 -0.7800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 1 0 11 12 1 0 11 22 2 0 12 13 1 0 12 17 2 0 13 14 2 0 13 20 1 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 18 19 1 0 20 21 1 0 M END > (6073) ST027569 > (6073) C16H18N2O3S > (6073) 318.396606445313 > (6073) > (6073) 76 > (6073) A > (6073) 11 > (6073) MyriaScreenII > (6073) http://myriascreen.com/ > (6073) c1(nc2CCCCc2s1)NC(c1c(cc(cc1)OC)OC)=O > (6073) (2,4-dimethoxyphenyl)-N-(4,5,6,7-tetrahydrobenzothiazol-2-yl)carboxamide > (6073) 5 > (6073) 4 > (6073) 3 > (6073) -4.3899040222168 > (6073) 3.47903943061829 > (6073) 3 > (6073) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.2100 -4.6300 0.0000 C 0 0 0 0 0 0 -3.0400 -4.1300 0.0000 C 0 0 0 0 0 0 -3.0400 -3.1400 0.0000 C 0 0 0 0 0 0 -2.2100 -2.6500 0.0000 C 0 0 0 0 0 0 -1.3300 -3.1400 0.0000 C 0 0 0 0 0 0 -1.3300 -4.1300 0.0000 C 0 0 0 0 0 0 -0.4400 -2.6500 0.0000 C 0 0 0 0 0 0 -0.4400 -1.6500 0.0000 C 0 0 0 0 0 0 0.3900 -1.1600 0.0000 N 0 0 0 0 0 0 0.3900 -0.1400 0.0000 C 0 0 0 0 0 0 1.2700 0.3500 0.0000 C 0 0 0 0 0 0 2.1600 -0.1400 0.0000 C 0 0 0 0 0 0 1.2700 1.3800 0.0000 N 0 0 0 0 0 0 2.0700 1.9700 0.0000 C 0 0 0 0 0 0 1.7900 2.9000 0.0000 C 0 0 0 0 0 0 0.7600 2.9000 0.0000 C 0 0 0 0 0 0 0.4400 1.9700 0.0000 C 0 0 0 0 0 0 -0.5400 1.6600 0.0000 O 0 0 0 0 0 0 0.2500 3.7600 0.0000 C 0 0 0 0 0 0 0.7600 4.6300 0.0000 C 0 0 0 0 0 0 1.7400 4.6300 0.0000 C 0 0 0 0 0 0 2.2500 3.7600 0.0000 C 0 0 0 0 0 0 3.0400 1.6300 0.0000 O 0 0 0 0 0 0 -0.4400 0.3500 0.0000 O 0 0 0 0 0 0 -2.2100 -1.6200 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 25 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 24 2 0 11 12 1 0 11 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 14 23 2 0 15 16 1 0 15 22 2 0 16 17 1 0 16 19 2 0 17 18 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (6074) ST027579 > (6074) C19H17FN2O3 > (6074) 340.354064941406 > (6074) > (6074) 76 > (6074) B > (6074) 11 > (6074) MyriaScreenII > (6074) http://myriascreen.com/ > (6074) c1ccc(c(CCNC(C(N2C(c3ccccc3C2=O)=O)C)=O)c1)F > (6074) 2-(1,3-dioxobenzo[c]azolidin-2-yl)-N-[2-(2-fluorophenyl)ethyl]propanamide > (6074) 5 > (6074) 4 > (6074) 4 > (6074) -4.1080470085144 > (6074) 2.06089735031128 > (6074) 3 > (6074) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 2.5000 0.0000 0.0000 C 0 0 0 0 0 0 2.0100 -0.8800 0.0000 C 0 0 0 0 0 0 1.0100 -0.8900 0.0000 O 0 0 0 0 0 0 2.5200 -1.7400 0.0000 O 0 0 0 0 0 0 1.9900 0.8600 0.0000 C 0 0 0 0 0 0 2.4800 1.7200 0.0000 C 0 0 0 0 0 0 3.4800 1.7400 0.0000 C 0 0 0 0 0 0 3.9900 0.8800 0.0000 C 0 0 0 0 0 0 3.5000 0.0100 0.0000 C 0 0 0 0 0 0 1.0000 0.8400 0.0000 S 0 0 0 0 0 0 0.5100 -0.0300 0.0000 C 0 0 0 0 0 0 -0.4900 -0.0300 0.0000 C 0 0 0 0 0 0 -0.9900 -0.8900 0.0000 O 0 0 0 0 0 0 -0.9900 0.8400 0.0000 N 0 0 0 0 0 0 -1.9900 0.8500 0.0000 C 0 0 0 0 0 0 -2.4900 -0.0300 0.0000 C 0 0 0 0 0 0 -3.5000 -0.0200 0.0000 C 0 0 0 0 0 0 -3.9900 0.8500 0.0000 C 0 0 0 0 0 0 -3.4800 1.7100 0.0000 C 0 0 0 0 0 0 -2.4900 1.7100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 2 4 2 0 5 6 1 0 5 10 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (6075) ST027587 > (6075) C15H19NO3S > (6075) 293.386810302734 > (6075) > (6075) 76 > (6075) C > (6075) 11 > (6075) MyriaScreenII > (6075) http://myriascreen.com/ > (6075) c1(C(=O)O)c(SCC(NC2CCCCC2)=O)cccc1 > (6075) 2-[(N-cyclohexylcarbamoyl)methylthio]benzoic acid > (6075) 4 > (6075) 4 > (6075) 6 > (6075) -4.64121627807617 > (6075) 5.28154993057251 > (6075) 3 > (6075) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 2.6100 -0.9200 0.0000 C 0 0 0 0 0 0 1.7200 -0.4300 0.0000 C 0 0 0 0 0 0 0.8600 -0.9400 0.0000 N 0 0 0 0 0 0 -0.0100 -0.4600 0.0000 C 0 0 0 0 0 0 -0.8800 -0.9700 0.0000 C 0 0 0 0 0 0 -1.7400 -0.4800 0.0000 O 0 0 0 0 0 0 -2.6100 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4700 -0.5100 0.0000 C 0 0 0 0 0 0 -3.4700 0.5100 0.0000 C 0 0 0 0 0 0 -4.3400 1.0000 0.0000 C 0 0 0 0 0 0 -4.3400 2.0000 0.0000 C 0 0 0 0 0 0 -3.4700 2.4900 0.0000 C 0 0 0 0 0 0 -2.6100 2.0000 0.0000 C 0 0 0 0 0 0 -2.6100 1.0000 0.0000 C 0 0 0 0 0 0 -4.3400 -1.0200 0.0000 C 0 0 0 0 0 0 -4.3400 -2.0200 0.0000 C 0 0 0 0 0 0 -3.4700 -2.4900 0.0000 C 0 0 0 0 0 0 -2.6100 -2.0000 0.0000 C 0 0 0 0 0 0 1.7200 0.6000 0.0000 O 0 0 0 0 0 0 3.4700 -0.4300 0.0000 C 0 0 0 0 0 0 4.3400 -0.9200 0.0000 C 0 0 0 0 0 0 4.3400 -1.9200 0.0000 C 0 0 0 0 0 0 3.4700 -2.4000 0.0000 C 0 0 0 0 0 0 2.6100 -1.9200 0.0000 C 0 0 0 0 0 0 3.4700 0.6000 0.0000 I 0 0 0 0 0 0 1 2 1 0 1 20 2 0 1 24 1 0 2 3 1 0 2 19 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 18 2 0 8 9 1 0 8 15 2 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 16 17 2 0 17 18 1 0 20 21 1 0 20 25 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (6076) ST027592 > (6076) C21H18INO2 > (6076) 443.283935546875 > (6076) > (6076) 76 > (6076) D > (6076) 11 > (6076) MyriaScreenII > (6076) http://myriascreen.com/ > (6076) c1(C(=O)NCCOc2c(c3ccccc3)cccc2)c(I)cccc1 > (6076) (2-iodophenyl)-N-[2-(2-phenylphenoxy)ethyl]carboxamide > (6076) 3 > (6076) 3 > (6076) 5 > (6076) -5.69808626174927 > (6076) 6.64203596115112 > (6076) 2 > (6076) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.3300 0.9700 0.0000 C 0 0 0 0 0 0 -2.1900 0.4600 0.0000 C 0 0 0 0 0 0 -3.0600 0.9700 0.0000 C 0 0 0 0 0 0 -3.9300 0.4600 0.0000 C 0 0 0 0 0 0 -3.9300 -0.5400 0.0000 C 0 0 0 0 0 0 -3.0600 -1.0400 0.0000 C 0 0 0 0 0 0 -2.1900 -0.5400 0.0000 C 0 0 0 0 0 0 -3.0600 1.9600 0.0000 S 0 0 0 0 0 0 -3.9200 2.4600 0.0000 C 0 0 0 0 0 0 -1.3300 1.9600 0.0000 O 0 0 0 0 0 0 -0.4600 0.4700 0.0000 N 0 0 0 0 0 0 -0.4600 -0.5200 0.0000 C 0 0 0 0 0 0 0.4200 -1.0200 0.0000 C 0 0 0 0 0 0 1.2800 -0.5100 0.0000 N 0 0 0 0 0 0 1.2700 0.4700 0.0000 C 0 0 0 0 0 0 0.4000 0.9800 0.0000 C 0 0 0 0 0 0 2.1600 -0.9800 0.0000 C 0 0 0 0 0 0 2.1900 -1.9800 0.0000 C 0 0 0 0 0 0 3.0800 -2.4600 0.0000 C 0 0 0 0 0 0 3.9300 -1.9200 0.0000 C 0 0 0 0 0 0 3.9000 -0.9400 0.0000 C 0 0 0 0 0 0 3.0100 -0.4600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (6077) ST027605 > (6077) C18H20N2OS > (6077) 312.435668945313 > (6077) > (6077) 76 > (6077) E > (6077) 11 > (6077) MyriaScreenII > (6077) http://myriascreen.com/ > (6077) C(c1c(SC)cccc1)(N1CCN(CC1)c1ccccc1)=O > (6077) 2-methylthiophenyl 4-phenylpiperazinyl ketone > (6077) 3 > (6077) 4 > (6077) 2 > (6077) -4.96175909042358 > (6077) 4.72852945327759 > (6077) 1 > (6077) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -6.6600 -1.9400 0.0000 C 0 0 0 0 0 0 -6.3800 -2.8800 0.0000 C 0 0 0 0 0 0 -5.4100 -3.1400 0.0000 C 0 0 0 0 0 0 -4.7200 -2.4600 0.0000 C 0 0 0 0 0 0 -4.9600 -1.5300 0.0000 C 0 0 0 0 0 0 -5.9600 -1.2700 0.0000 C 0 0 0 0 0 0 -3.7200 -2.6700 0.0000 C 0 0 0 0 0 0 -3.0600 -1.8900 0.0000 S 0 0 0 0 0 0 -2.0900 -2.0500 0.0000 C 0 0 0 0 0 0 -1.4700 -1.2700 0.0000 C 0 0 0 0 0 0 -1.8100 -0.3400 0.0000 O 0 0 0 0 0 0 -0.5000 -1.4800 0.0000 N 0 0 0 0 0 0 0.1600 -0.7000 0.0000 C 0 0 0 0 0 0 -0.2200 0.2800 0.0000 C 0 0 0 0 0 0 0.4400 1.0600 0.0000 C 0 0 0 0 0 0 1.4400 0.8500 0.0000 C 0 0 0 0 0 0 1.7800 -0.0800 0.0000 C 0 0 0 0 0 0 1.1200 -0.8600 0.0000 C 0 0 0 0 0 0 2.0900 1.6300 0.0000 O 0 0 0 0 0 0 3.0600 1.4300 0.0000 C 0 0 0 0 0 0 3.7200 2.2000 0.0000 C 0 0 0 0 0 0 3.3700 3.1400 0.0000 O 0 0 0 0 0 0 4.6900 2.0500 0.0000 N 0 0 0 0 0 0 5.0300 1.1100 0.0000 C 0 0 0 0 0 0 6.0300 0.9600 0.0000 C 0 0 0 0 0 0 6.6600 1.7400 0.0000 O 0 0 0 0 0 0 6.2800 2.6700 0.0000 C 0 0 0 0 0 0 5.3100 2.8300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 23 28 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (6078) ST027622 > (6078) C21H24N2O4S > (6078) 400.498626708984 > (6078) > (6078) 76 > (6078) F > (6078) 11 > (6078) MyriaScreenII > (6078) http://myriascreen.com/ > (6078) c1ccc(CSCC(Nc2ccc(OCC(N3CCOCC3)=O)cc2)=O)cc1 > (6078) N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(phenylmethylthio)acetamide > (6078) 6 > (6078) 4 > (6078) 5 > (6078) -4.93121814727783 > (6078) 3.7941038608551 > (6078) 4 > (6078) 1 $$$$ 12131116032D http://www.chemnavigator.com 36 39 0 0 0 0 0 0 0 0999 V2000 -0.2300 -1.3500 0.0000 C 0 0 0 0 0 0 -0.9200 -0.6400 0.0000 C 0 0 0 0 0 0 -0.7300 0.3600 0.0000 O 0 0 0 0 0 0 -1.8300 -1.0900 0.0000 N 0 0 0 0 0 0 -2.7000 -0.5800 0.0000 C 0 0 0 0 0 0 -2.6700 0.4300 0.0000 C 0 0 0 0 0 0 -3.5400 0.9400 0.0000 C 0 0 0 0 0 0 -4.3900 0.4700 0.0000 C 0 0 0 0 0 0 -4.4300 -0.5400 0.0000 C 0 0 0 0 0 0 -3.5800 -1.0600 0.0000 C 0 0 0 0 0 0 -1.6800 -2.0600 0.0000 N 0 0 0 0 0 0 -0.6800 -2.2200 0.0000 C 0 0 0 0 0 0 -0.2100 -3.1300 0.0000 O 0 0 0 0 0 0 -2.3700 -2.8000 0.0000 C 0 0 0 0 0 0 -3.3500 -2.5700 0.0000 C 0 0 0 0 0 0 -4.0300 -3.3000 0.0000 C 0 0 0 0 0 0 -3.7300 -4.2400 0.0000 C 0 0 0 0 0 0 -2.7800 -4.5000 0.0000 C 0 0 0 0 0 0 -2.0900 -3.7700 0.0000 C 0 0 0 0 0 0 0.6600 -1.7900 0.0000 C 0 0 0 0 0 0 0.7600 -2.7600 0.0000 C 0 0 0 0 0 0 -0.0700 -3.3300 0.0000 O 0 0 0 0 0 0 1.6400 -3.2000 0.0000 N 0 0 0 0 0 0 1.7200 -4.2000 0.0000 C 0 0 0 0 0 0 2.6100 -4.6300 0.0000 C 0 0 0 0 0 0 2.7100 -5.6200 0.0000 C 0 0 0 0 0 0 1.8800 -6.1800 0.0000 C 0 0 0 0 0 0 0.9900 -5.7500 0.0000 C 0 0 0 0 0 0 0.8900 -4.7700 0.0000 C 0 0 0 0 0 0 3.4300 -4.0700 0.0000 N 0 0 0 0 0 0 3.4100 -3.0800 0.0000 O 0 0 0 0 0 0 4.3700 -4.4200 0.0000 O 0 0 0 0 0 0 0.6200 -0.8000 0.0000 C 0 0 0 0 0 0 1.2400 0.0000 0.0000 C 0 0 0 0 0 0 2.0800 0.5200 0.0000 C 0 0 0 0 0 0 2.7000 1.3400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 20 1 0 1 33 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 24 29 2 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 30 31 2 0 30 32 1 0 33 34 1 0 34 35 1 0 35 36 1 0 M CHG 2 30 1 32 -1 M END > (6079) ST027636 > (6079) C27H26N4O5 > (6079) 486.527404785156 > (6079) > (6079) 76 > (6079) G > (6079) 11 > (6079) MyriaScreenII > (6079) http://myriascreen.com/ > (6079) C1(C(N(c2ccccc2)N(C1=O)c1ccccc1)=O)(CC(Nc1c([N+]([O-])=O)cccc1)=O)CCCC > (6079) 2-(4-butyl-3,5-dioxo-1,2-diphenyl(1,2-diazolidin-4-yl))-N-(2-nitrophenyl)aceta mide > (6079) 9 > (6079) 4 > (6079) 5 > (6079) -5.75559329986572 > (6079) 5.22197341918945 > (6079) 5 > (6079) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 4.0200 1.4000 0.0000 C 0 0 0 0 0 0 4.3200 0.4600 0.0000 C 0 0 0 0 0 0 3.6200 -0.2800 0.0000 C 0 0 0 0 0 0 2.6600 -0.0100 0.0000 C 0 0 0 0 0 0 2.3800 0.9300 0.0000 C 0 0 0 0 0 0 3.0600 1.6400 0.0000 C 0 0 0 0 0 0 1.9600 -0.7500 0.0000 C 0 0 0 0 0 0 1.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.3000 -1.2200 0.0000 N 0 0 0 0 0 0 -0.7000 -0.9600 0.0000 C 0 0 0 0 0 0 -0.9600 -0.0100 0.0000 C 0 0 0 0 0 0 -1.9300 0.2200 0.0000 C 0 0 0 0 0 0 -2.6200 -0.4600 0.0000 C 0 0 0 0 0 0 -2.3600 -1.4300 0.0000 C 0 0 0 0 0 0 -1.4000 -1.6900 0.0000 C 0 0 0 0 0 0 -3.6000 -0.2000 0.0000 N 0 0 0 0 0 0 -4.3200 -0.9000 0.0000 O 0 0 0 0 0 0 -3.8700 0.7500 0.0000 O 0 0 0 0 0 0 -0.2800 0.7200 0.0000 C 0 0 0 0 0 0 -0.5700 1.6800 0.0000 O 0 0 0 0 0 0 0.7100 0.4800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 11 19 1 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 2 0 16 18 1 0 19 20 1 0 19 21 2 0 M CHG 2 16 1 18 -1 M END > (6080) ST027640 > (6080) C15H14N2O4 > (6080) 286.287231445313 > (6080) > (6080) 76 > (6080) H > (6080) 11 > (6080) MyriaScreenII > (6080) http://myriascreen.com/ > (6080) c1ccc(CCNc2ccc(cc2C(=O)O)[N+]([O-])=O)cc1 > (6080) 5-nitro-2-[(2-phenylethyl)amino]benzoic acid > (6080) 6 > (6080) 4 > (6080) 4 > (6080) -4.23099660873413 > (6080) 4.03391647338867 > (6080) 4 > (6080) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 1.5100 -0.1400 0.0000 N 0 0 0 0 0 0 2.0200 -1.0000 0.0000 C 0 0 0 0 0 0 1.3500 -1.7500 0.0000 S 0 0 0 0 0 0 0.4400 -1.3400 0.0000 C 0 0 0 0 0 0 -0.4400 -1.8500 0.0000 C 0 0 0 0 0 0 -0.5300 -2.8500 0.0000 C 0 0 0 0 0 0 -1.5100 -3.0700 0.0000 N 0 0 0 0 0 0 -2.0100 -2.2000 0.0000 C 0 0 0 0 0 0 -1.3500 -1.4500 0.0000 C 0 0 0 0 0 0 -1.6600 -0.5100 0.0000 C 0 0 0 0 0 0 -2.6400 -0.2900 0.0000 C 0 0 0 0 0 0 -3.3100 -1.0500 0.0000 C 0 0 0 0 0 0 -2.9900 -2.0000 0.0000 C 0 0 0 0 0 0 0.2100 -3.5100 0.0000 O 0 0 0 0 0 0 0.5300 -0.3500 0.0000 C 0 0 0 0 0 0 -0.2100 0.3100 0.0000 O 0 0 0 0 0 0 3.0200 -1.1100 0.0000 S 0 0 0 0 0 0 1.9200 0.7800 0.0000 C 0 0 0 0 0 0 2.9100 0.8800 0.0000 C 0 0 0 0 0 0 3.3100 1.7900 0.0000 C 0 0 0 0 0 0 2.7200 2.6000 0.0000 C 0 0 0 0 0 0 1.7200 2.4900 0.0000 C 0 0 0 0 0 0 1.3300 1.5800 0.0000 C 0 0 0 0 0 0 3.1300 3.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 14 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (6081) L335525 > (6081) C17H10N2O3S2 > (6081) 354.410095214844 > (6081) > (6081) 77 > (6081) A > (6081) 2 > (6081) MyriaScreenII > (6081) http://myriascreen.com/ > (6081) N1(C(SC(/C1=O)=C1\C(Nc2c1cccc2)=O)=S)c1ccc(cc1)O > (6081) 3-(4-hydroxyphenyl)-5-(2-oxo(1H-benzo[d]azolin-3-ylidene))-2-thioxo-1,3-thiazo lidin-4-one > (6081) 5 > (6081) 4 > (6081) 1 > (6081) -4.01051712036133 > (6081) 2.27060413360596 > (6081) 3 > (6081) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.9400 -0.9800 0.0000 C 0 0 0 0 0 0 0.0300 -0.6900 0.0000 C 0 0 0 0 0 0 0.3600 0.2600 0.0000 C 0 0 0 0 0 0 1.3600 0.2500 0.0000 N 0 0 0 0 0 0 1.6400 -0.7200 0.0000 C 0 0 0 0 0 0 0.8300 -1.2800 0.0000 S 0 0 0 0 0 0 2.5900 -1.0500 0.0000 S 0 0 0 0 0 0 1.9600 1.0500 0.0000 C 0 0 0 0 0 0 2.9400 0.9100 0.0000 C 0 0 0 0 0 0 3.3300 -0.0100 0.0000 F 0 0 0 0 0 0 3.5500 1.7100 0.0000 C 0 0 0 0 0 0 3.1600 2.6400 0.0000 C 0 0 0 0 0 0 2.1600 2.7500 0.0000 C 0 0 0 0 0 0 1.5700 1.9600 0.0000 C 0 0 0 0 0 0 -0.2200 1.0800 0.0000 O 0 0 0 0 0 0 -1.2800 -1.9300 0.0000 C 0 0 0 0 0 0 -2.2700 -1.9100 0.0000 N 0 0 0 0 0 0 -2.5600 -0.9500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.3800 0.0000 C 0 0 0 0 0 0 -1.8200 0.6200 0.0000 C 0 0 0 0 0 0 -2.7300 1.0500 0.0000 C 0 0 0 0 0 0 -3.5500 0.4600 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5200 0.0000 C 0 0 0 0 0 0 -2.8800 -2.7000 0.0000 C 0 0 0 0 0 0 -0.7000 -2.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 16 1 0 1 19 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 15 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 2 0 8 14 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 1 0 16 25 2 0 17 18 1 0 17 24 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (6082) L339148 > (6082) C18H11FN2O2S2 > (6082) 370.428009033203 > (6082) > (6082) 77 > (6082) B > (6082) 2 > (6082) MyriaScreenII > (6082) http://myriascreen.com/ > (6082) C1(=C2\C(N(c3c(F)cccc3)C(S2)=S)=O)/C(N(C)c2c1cccc2)=O > (6082) 3-(2-fluorophenyl)-5-(1-methyl-2-oxobenzo[d]azolin-3-ylidene)-2-thioxo-1,3-thi azolidin-4-one > (6082) 4 > (6082) 4 > (6082) 0 > (6082) -4.67421722412109 > (6082) 3.42091751098633 > (6082) 2 > (6082) 0 $$$$ 12131116032D http://www.chemnavigator.com 33 38 0 0 0 0 0 0 0 0999 V2000 0.3400 -0.0100 0.0000 C 0 0 0 0 0 0 0.3400 -1.0100 0.0000 C 0 0 0 0 0 0 -0.5300 -1.5100 0.0000 N 0 0 0 0 0 0 -1.3900 -1.0100 0.0000 C 0 0 0 0 0 0 -1.3900 -0.0100 0.0000 N 0 0 0 0 0 0 -0.5300 0.5000 0.0000 C 0 0 0 0 0 0 -1.4000 0.9900 0.0000 C 0 0 0 0 0 0 -1.4000 2.0000 0.0000 C 0 0 0 0 0 0 -2.2700 2.5000 0.0000 C 0 0 0 0 0 0 -3.1500 1.9900 0.0000 C 0 0 0 0 0 0 -3.1500 0.9800 0.0000 C 0 0 0 0 0 0 -2.2700 0.4800 0.0000 C 0 0 0 0 0 0 -4.0100 2.5000 0.0000 F 0 0 0 0 0 0 -2.3400 0.2900 0.0000 N 0 0 0 0 0 0 -2.9300 -0.5100 0.0000 C 0 0 0 0 0 0 -2.3400 -1.3100 0.0000 N 0 0 0 0 0 0 1.2100 -1.5000 0.0000 C 0 0 0 0 0 0 2.0700 -1.0100 0.0000 C 0 0 0 0 0 0 2.0700 -0.0100 0.0000 O 0 0 0 0 0 0 1.2100 0.5000 0.0000 C 0 0 0 0 0 0 2.0700 1.0000 0.0000 C 0 0 0 0 0 0 2.0600 2.0000 0.0000 C 0 0 0 0 0 0 2.9300 2.5100 0.0000 C 0 0 0 0 0 0 3.8000 2.0200 0.0000 C 0 0 0 0 0 0 3.8000 1.0100 0.0000 C 0 0 0 0 0 0 2.9300 0.5100 0.0000 C 0 0 0 0 0 0 4.6600 2.5200 0.0000 Cl 0 0 0 0 0 0 2.9300 -1.5100 0.0000 C 0 0 0 0 0 0 2.9300 -2.4900 0.0000 C 0 0 0 0 0 0 2.0600 -2.9900 0.0000 C 0 0 0 0 0 0 1.2100 -2.4900 0.0000 C 0 0 0 0 0 0 2.0600 -3.9900 0.0000 O 0 0 0 0 0 0 1.1900 -4.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 14 15 2 0 15 16 1 0 17 18 2 0 17 31 1 0 18 19 1 0 18 28 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 28 29 2 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 M END > (6083) L341517 > (6083) C25H18ClFN4O2 > (6083) 460.894775390625 > (6083) > (6083) 77 > (6083) C > (6083) 2 > (6083) MyriaScreenII > (6083) http://myriascreen.com/ > (6083) C12=C(Nc3n(C1c1ccc(cc1)F)ncn3)c1cc(OC)ccc1OC2c1ccc(cc1)Cl > (6083) 6-(4-chlorophenyl)-7-(4-fluorophenyl)-2-methoxy-7,8,12-trihydro-6H-chromeno[4, 3-d]1,2,4-triazolo[1,5-a]pyrimidine > (6083) 6 > (6083) 3 > (6083) 1 > (6083) -5.81772613525391 > (6083) 6.11393213272095 > (6083) 2 > (6083) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 38 0 0 0 0 0 0 0 0999 V2000 0.3400 0.0500 0.0000 C 0 0 0 0 0 0 0.3400 -0.9500 0.0000 C 0 0 0 0 0 0 -0.5300 -1.4500 0.0000 N 0 0 0 0 0 0 -1.3900 -0.9500 0.0000 C 0 0 0 0 0 0 -1.3900 0.0500 0.0000 N 0 0 0 0 0 0 -0.5300 0.5600 0.0000 C 0 0 0 0 0 0 -0.7900 1.5200 0.0000 C 0 0 0 0 0 0 -0.0800 2.2400 0.0000 C 0 0 0 0 0 0 -0.3400 3.2100 0.0000 C 0 0 0 0 0 0 -1.3200 3.4700 0.0000 C 0 0 0 0 0 0 -2.0300 2.7500 0.0000 C 0 0 0 0 0 0 -1.7700 1.7800 0.0000 C 0 0 0 0 0 0 -1.5900 4.4400 0.0000 F 0 0 0 0 0 0 -2.3400 0.3500 0.0000 N 0 0 0 0 0 0 -2.9300 -0.4500 0.0000 C 0 0 0 0 0 0 -2.3400 -1.2500 0.0000 N 0 0 0 0 0 0 1.2000 -1.4400 0.0000 C 0 0 0 0 0 0 2.0600 -0.9500 0.0000 C 0 0 0 0 0 0 2.0600 0.0500 0.0000 O 0 0 0 0 0 0 1.2000 0.5600 0.0000 C 0 0 0 0 0 0 2.0600 1.0600 0.0000 C 0 0 0 0 0 0 2.0600 2.0600 0.0000 C 0 0 0 0 0 0 1.1900 2.5600 0.0000 F 0 0 0 0 0 0 2.9200 2.5700 0.0000 C 0 0 0 0 0 0 3.7900 2.0800 0.0000 C 0 0 0 0 0 0 3.7900 1.0700 0.0000 C 0 0 0 0 0 0 2.9300 0.5700 0.0000 C 0 0 0 0 0 0 2.9200 -1.4500 0.0000 C 0 0 0 0 0 0 2.9200 -2.4300 0.0000 C 0 0 0 0 0 0 2.0500 -2.9300 0.0000 C 0 0 0 0 0 0 1.2000 -2.4300 0.0000 C 0 0 0 0 0 0 2.0500 -3.9200 0.0000 O 0 0 0 0 0 0 2.9200 -4.4400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 15 16 1 0 17 18 2 0 17 31 1 0 18 19 1 0 18 28 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 27 1 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 28 29 2 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 M END > (6084) L341533 > (6084) C25H18F2N4O2 > (6084) 444.440490722656 > (6084) > (6084) 77 > (6084) D > (6084) 2 > (6084) MyriaScreenII > (6084) http://myriascreen.com/ > (6084) C12=C(Nc3n(C2c2ccc(cc2)F)ncn3)c2cc(OC)ccc2OC1c1c(F)cccc1 > (6084) 6-(2-fluorophenyl)-7-(4-fluorophenyl)-2-methoxy-7,8,12-trihydro-6H-chromeno[4, 3-d]1,2,4-triazolo[1,5-a]pyrimidine > (6084) 6 > (6084) 4 > (6084) 2 > (6084) -5.60122489929199 > (6084) 5.6246166229248 > (6084) 2 > (6084) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 34 0 0 0 0 0 0 0 0999 V2000 0.3400 -0.2200 0.0000 C 0 0 0 0 0 0 0.3400 -1.2100 0.0000 C 0 0 0 0 0 0 -0.5200 -1.7200 0.0000 N 0 0 0 0 0 0 -1.3900 -1.2100 0.0000 C 0 0 0 0 0 0 -1.3900 -0.2200 0.0000 N 0 0 0 0 0 0 -0.5200 0.2800 0.0000 C 0 0 0 0 0 0 -1.3900 0.7900 0.0000 C 0 0 0 0 0 0 -1.3900 1.8000 0.0000 C 0 0 0 0 0 0 -0.5200 2.2900 0.0000 F 0 0 0 0 0 0 -2.2600 2.3000 0.0000 C 0 0 0 0 0 0 -3.1400 1.8000 0.0000 C 0 0 0 0 0 0 -3.1500 0.7900 0.0000 C 0 0 0 0 0 0 -2.2800 0.2800 0.0000 C 0 0 0 0 0 0 -2.3400 0.0900 0.0000 N 0 0 0 0 0 0 -2.9300 -0.7200 0.0000 C 0 0 0 0 0 0 -2.3400 -1.5300 0.0000 N 0 0 0 0 0 0 1.2000 -1.7100 0.0000 C 0 0 0 0 0 0 2.0600 -1.2100 0.0000 C 0 0 0 0 0 0 2.0600 -0.2200 0.0000 O 0 0 0 0 0 0 1.2000 0.2900 0.0000 C 0 0 0 0 0 0 2.0700 0.7900 0.0000 C 0 0 0 0 0 0 2.1700 1.7700 0.0000 S 0 0 0 0 0 0 3.1500 1.9900 0.0000 C 0 0 0 0 0 0 3.6500 1.1200 0.0000 C 0 0 0 0 0 0 2.9800 0.3700 0.0000 C 0 0 0 0 0 0 2.9300 -1.7100 0.0000 C 0 0 0 0 0 0 2.9300 -2.7000 0.0000 C 0 0 0 0 0 0 2.0600 -3.2000 0.0000 C 0 0 0 0 0 0 1.2000 -2.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 13 2 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 2 0 15 16 1 0 17 18 2 0 17 29 1 0 18 19 1 0 18 26 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 25 2 0 22 23 1 0 23 24 2 0 24 25 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (6085) L341665 > (6085) C22H15FN4OS > (6085) 402.451873779297 > (6085) > (6085) 77 > (6085) E > (6085) 2 > (6085) MyriaScreenII > (6085) http://myriascreen.com/ > (6085) C12=C(Nc3n(C1c1c(F)cccc1)ncn3)c1ccccc1OC2c1sccc1 > (6085) 2-[7-(2-fluorophenyl)-7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazolo[1,5-a]p yrimidin-6-yl]thiophene > (6085) 5 > (6085) 4 > (6085) 2 > (6085) -5.39481592178345 > (6085) 5.4979419708252 > (6085) 1 > (6085) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 35 0 0 0 0 0 0 0 0999 V2000 0.3300 0.2400 0.0000 C 0 0 0 0 0 0 0.3300 -0.7600 0.0000 C 0 0 0 0 0 0 -0.5300 -1.2600 0.0000 N 0 0 0 0 0 0 -1.4000 -0.7600 0.0000 C 0 0 0 0 0 0 -1.4000 0.2400 0.0000 N 0 0 0 0 0 0 -0.5300 0.7400 0.0000 C 0 0 0 0 0 0 -0.7900 1.7200 0.0000 C 0 0 0 0 0 0 -0.1500 2.5100 0.0000 S 0 0 0 0 0 0 -0.6900 3.3500 0.0000 C 0 0 0 0 0 0 -1.6800 3.0900 0.0000 C 0 0 0 0 0 0 -1.7300 2.0900 0.0000 C 0 0 0 0 0 0 -2.3500 0.5400 0.0000 N 0 0 0 0 0 0 -2.9400 -0.2600 0.0000 C 0 0 0 0 0 0 -2.3500 -1.0700 0.0000 N 0 0 0 0 0 0 1.2100 -1.2600 0.0000 C 0 0 0 0 0 0 2.0700 -0.7600 0.0000 C 0 0 0 0 0 0 2.0700 0.2400 0.0000 O 0 0 0 0 0 0 1.2000 0.7500 0.0000 C 0 0 0 0 0 0 1.2100 1.7500 0.0000 C 0 0 0 0 0 0 2.0700 2.2500 0.0000 C 0 0 0 0 0 0 2.0700 3.2500 0.0000 C 0 0 0 0 0 0 2.9400 3.7300 0.0000 F 0 0 0 0 0 0 1.2100 3.7400 0.0000 C 0 0 0 0 0 0 0.3300 3.2400 0.0000 C 0 0 0 0 0 0 0.3400 2.2500 0.0000 C 0 0 0 0 0 0 2.9200 -1.2600 0.0000 C 0 0 0 0 0 0 2.9200 -2.2500 0.0000 C 0 0 0 0 0 0 2.0600 -2.7500 0.0000 C 0 0 0 0 0 0 1.2000 -2.2500 0.0000 C 0 0 0 0 0 0 2.0500 -3.7400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 29 1 0 16 17 1 0 16 26 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 25 1 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 26 27 2 0 27 28 1 0 28 29 2 0 28 30 1 0 M END > (6086) L341886 > (6086) C22H14ClFN4OS > (6086) 436.896636962891 > (6086) > (6086) 77 > (6086) F > (6086) 2 > (6086) MyriaScreenII > (6086) http://myriascreen.com/ > (6086) C12=C(Nc3n(C1c1sccc1)ncn3)c1cc(Cl)ccc1OC2c1cc(F)ccc1 > (6086) 2-[2-chloro-6-(3-fluorophenyl)-7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazol o[1,5-a]pyrimidin-7-yl]thiophene > (6086) 5 > (6086) 4 > (6086) 2 > (6086) -5.60032415390015 > (6086) 5.89848184585571 > (6086) 1 > (6086) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 35 0 0 0 0 0 0 0 0999 V2000 0.3400 -0.2600 0.0000 C 0 0 0 0 0 0 0.3400 -1.2600 0.0000 C 0 0 0 0 0 0 -0.5200 -1.7600 0.0000 N 0 0 0 0 0 0 -1.3900 -1.2600 0.0000 C 0 0 0 0 0 0 -1.3900 -0.2600 0.0000 N 0 0 0 0 0 0 -0.5200 0.2400 0.0000 C 0 0 0 0 0 0 -0.7800 1.2200 0.0000 C 0 0 0 0 0 0 -0.1400 2.0100 0.0000 S 0 0 0 0 0 0 -0.6900 2.8500 0.0000 C 0 0 0 0 0 0 -1.6700 2.5900 0.0000 C 0 0 0 0 0 0 -1.7200 1.5900 0.0000 C 0 0 0 0 0 0 -2.3400 0.0400 0.0000 N 0 0 0 0 0 0 -2.9300 -0.7600 0.0000 C 0 0 0 0 0 0 -2.3400 -1.5700 0.0000 N 0 0 0 0 0 0 1.2100 -1.7600 0.0000 C 0 0 0 0 0 0 2.0800 -1.2600 0.0000 C 0 0 0 0 0 0 2.0800 -0.2600 0.0000 O 0 0 0 0 0 0 1.2000 0.2500 0.0000 C 0 0 0 0 0 0 1.2100 1.2500 0.0000 C 0 0 0 0 0 0 2.0800 1.7500 0.0000 C 0 0 0 0 0 0 2.0800 2.7500 0.0000 C 0 0 0 0 0 0 1.2100 3.2500 0.0000 C 0 0 0 0 0 0 0.3400 2.7400 0.0000 C 0 0 0 0 0 0 0.3500 1.7500 0.0000 C 0 0 0 0 0 0 1.2000 4.2400 0.0000 Br 0 0 0 0 0 0 2.9300 -1.7600 0.0000 C 0 0 0 0 0 0 2.9300 -2.7500 0.0000 C 0 0 0 0 0 0 2.0700 -3.2500 0.0000 C 0 0 0 0 0 0 1.2000 -2.7500 0.0000 C 0 0 0 0 0 0 2.0600 -4.2400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 29 1 0 16 17 1 0 16 26 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 26 27 2 0 27 28 1 0 28 29 2 0 28 30 1 0 M END > (6087) L341894 > (6087) C22H14BrClN4OS > (6087) 497.802215576172 > (6087) > (6087) 77 > (6087) G > (6087) 2 > (6087) MyriaScreenII > (6087) http://myriascreen.com/ > (6087) C12=C(Nc3n(C1c1sccc1)ncn3)c1cc(Cl)ccc1OC2c1ccc(cc1)Br > (6087) 2-[6-(4-bromophenyl)-2-chloro-7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazolo [1,5-a]pyrimidin-7-yl]thiophene > (6087) 5 > (6087) 3 > (6087) 1 > (6087) -5.9031286239624 > (6087) 6.59031820297241 > (6087) 1 > (6087) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 35 0 0 0 0 0 0 0 0999 V2000 0.3400 -0.2600 0.0000 C 0 0 0 0 0 0 0.3400 -1.2600 0.0000 C 0 0 0 0 0 0 -0.5200 -1.7600 0.0000 N 0 0 0 0 0 0 -1.3900 -1.2600 0.0000 C 0 0 0 0 0 0 -1.3900 -0.2600 0.0000 N 0 0 0 0 0 0 -0.5200 0.2400 0.0000 C 0 0 0 0 0 0 -0.7800 1.2200 0.0000 C 0 0 0 0 0 0 -0.1400 2.0100 0.0000 S 0 0 0 0 0 0 -0.6900 2.8500 0.0000 C 0 0 0 0 0 0 -1.6700 2.5900 0.0000 C 0 0 0 0 0 0 -1.7200 1.5900 0.0000 C 0 0 0 0 0 0 -2.3400 0.0400 0.0000 N 0 0 0 0 0 0 -2.9300 -0.7600 0.0000 C 0 0 0 0 0 0 -2.3400 -1.5700 0.0000 N 0 0 0 0 0 0 1.2100 -1.7600 0.0000 C 0 0 0 0 0 0 2.0800 -1.2600 0.0000 C 0 0 0 0 0 0 2.0800 -0.2600 0.0000 O 0 0 0 0 0 0 1.2000 0.2500 0.0000 C 0 0 0 0 0 0 1.2100 1.2500 0.0000 C 0 0 0 0 0 0 2.0800 1.7500 0.0000 C 0 0 0 0 0 0 2.0800 2.7500 0.0000 C 0 0 0 0 0 0 1.2100 3.2500 0.0000 C 0 0 0 0 0 0 0.3400 2.7400 0.0000 C 0 0 0 0 0 0 0.3500 1.7500 0.0000 C 0 0 0 0 0 0 1.2000 4.2400 0.0000 F 0 0 0 0 0 0 2.9300 -1.7600 0.0000 C 0 0 0 0 0 0 2.9300 -2.7500 0.0000 C 0 0 0 0 0 0 2.0700 -3.2500 0.0000 C 0 0 0 0 0 0 1.2000 -2.7500 0.0000 C 0 0 0 0 0 0 2.0600 -4.2400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 29 1 0 16 17 1 0 16 26 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 26 27 2 0 27 28 1 0 28 29 2 0 28 30 1 0 M END > (6088) L341916 > (6088) C22H14ClFN4OS > (6088) 436.896636962891 > (6088) > (6088) 77 > (6088) H > (6088) 2 > (6088) MyriaScreenII > (6088) http://myriascreen.com/ > (6088) C12=C(Nc3n(C1c1sccc1)ncn3)c1cc(Cl)ccc1OC2c1ccc(cc1)F > (6088) 2-[2-chloro-6-(4-fluorophenyl)-7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazol o[1,5-a]pyrimidin-7-yl]thiophene > (6088) 5 > (6088) 4 > (6088) 1 > (6088) -5.59791946411133 > (6088) 5.89074993133545 > (6088) 1 > (6088) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.4900 0.0000 C 0 0 0 0 0 0 0.4400 -1.0000 0.0000 C 0 0 0 0 0 0 0.4400 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 O 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 2.1600 -2.0000 0.0000 C 0 0 0 0 0 0 2.1600 -0.9900 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -0.4900 0.0000 F 0 0 0 0 0 0 -0.4300 0.5100 0.0000 C 0 0 0 0 0 0 0.4400 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 O 0 0 0 0 0 0 0.4400 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -2.1600 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 16 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 11 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 16 17 1 0 16 22 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 M END > (6089) L342793 > (6089) C19H15FO3 > (6089) 310.32470703125 > (6089) > (6089) 77 > (6089) A > (6089) 3 > (6089) MyriaScreenII > (6089) http://myriascreen.com/ > (6089) c12C(C3C(O)=CCCC3=O)c3c(cccc3)Oc1ccc(c2)F > (6089) 2-(2-fluoroxanthen-9-yl)-3-hydroxycyclohex-3-en-1-one > (6089) 3 > (6089) 4 > (6089) 2 > (6089) -4.62816953659058 > (6089) 4.31794023513794 > (6089) 3 > (6089) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -1.7900 -0.0700 0.0000 C 0 0 0 0 0 0 -1.7900 0.8900 0.0000 C 0 0 0 0 0 0 -0.1200 0.8800 0.0000 N 0 0 0 0 0 0 -0.1300 -0.1000 0.0000 C 0 0 0 0 0 0 -0.9600 -0.5600 0.0000 N 0 0 0 0 0 0 0.5400 -0.7700 0.0000 N 0 0 0 0 0 0 0.3000 -1.6700 0.0000 C 0 0 0 0 0 0 0.9800 -2.3300 0.0000 C 0 0 0 0 0 0 1.8900 -2.0800 0.0000 C 0 0 0 0 0 0 2.1200 -1.1600 0.0000 C 0 0 0 0 0 0 1.4500 -0.5000 0.0000 C 0 0 0 0 0 0 0.7700 0.3800 0.0000 C 0 0 0 0 0 0 1.6500 0.8900 0.0000 C 0 0 0 0 0 0 1.6400 1.9100 0.0000 N 0 0 0 0 0 0 0.7600 2.4100 0.0000 C 0 0 0 0 0 0 0.7700 3.4300 0.0000 C 0 0 0 0 0 0 1.6400 3.9400 0.0000 C 0 0 0 0 0 0 2.5200 3.4300 0.0000 C 0 0 0 0 0 0 2.5300 2.4100 0.0000 C 0 0 0 0 0 0 -2.6300 1.3700 0.0000 C 0 0 0 0 0 0 -3.4600 0.8900 0.0000 N 0 0 0 0 0 0 -3.4600 -0.0900 0.0000 C 0 0 0 0 0 0 -2.6300 -0.5600 0.0000 N 0 0 0 0 0 0 -2.6300 -1.5200 0.0000 C 0 0 0 0 0 0 -4.2900 -0.5600 0.0000 O 0 0 0 0 0 0 -2.6300 2.3400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 12 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 1 0 20 26 2 0 21 22 1 0 22 23 1 0 22 25 2 0 23 24 1 0 M END > (6090) L342807 > (6090) C18H28N6O2 > (6090) 360.459564208984 > (6090) > (6090) 77 > (6090) B > (6090) 3 > (6090) MyriaScreenII > (6090) http://myriascreen.com/ > (6090) c12c(n(CCN3CCCCC3)c(n1)N1CCCCC1)c(=O)[nH]c(n2C)=O > (6090) 3-methyl-8-piperidyl-7-(2-piperidylethyl)-1,3,7-trihydropurine-2,6-dione > (6090) 8 > (6090) 4 > (6090) 2 > (6090) -4.25702428817749 > (6090) 1.88207054138184 > (6090) 2 > (6090) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.9300 -0.1300 0.0000 C 0 0 0 0 0 0 -1.9300 0.8400 0.0000 C 0 0 0 0 0 0 -2.7900 1.3300 0.0000 C 0 0 0 0 0 0 -3.6900 0.8400 0.0000 N 0 0 0 0 0 0 -3.6900 -0.1300 0.0000 C 0 0 0 0 0 0 -2.7900 -0.6000 0.0000 N 0 0 0 0 0 0 -2.7900 -1.5700 0.0000 C 0 0 0 0 0 0 -4.5700 -0.6000 0.0000 O 0 0 0 0 0 0 -2.7900 2.2900 0.0000 O 0 0 0 0 0 0 -0.9100 1.2200 0.0000 N 0 0 0 0 0 0 -0.4000 0.3700 0.0000 C 0 0 0 0 0 0 -0.9900 -0.4200 0.0000 N 0 0 0 0 0 0 0.6100 0.3700 0.0000 N 0 0 0 0 0 0 1.3500 -0.3600 0.0000 C 0 0 0 0 0 0 2.3400 -0.0800 0.0000 C 0 0 0 0 0 0 3.0800 -0.8100 0.0000 N 0 0 0 0 0 0 4.0700 -0.8100 0.0000 C 0 0 0 0 0 0 4.5700 -1.6600 0.0000 C 0 0 0 0 0 0 2.2200 -1.3100 0.0000 C 0 0 0 0 0 0 2.2200 -2.2900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 9 2 0 4 5 1 0 5 6 1 0 5 8 2 0 6 7 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 19 1 0 17 18 1 0 19 20 1 0 M END > (6091) L342912 > (6091) C12H20N6O2 > (6091) 280.330047607422 > (6091) > (6091) 77 > (6091) C > (6091) 3 > (6091) MyriaScreenII > (6091) http://myriascreen.com/ > (6091) c12c(c(=O)[nH]c(n1C)=O)[nH]c(n2)NCCN(CC)CC > (6091) 8-{[2-(diethylamino)ethyl]amino}-3-methyl-1,3,7-trihydropurine-2,6-dione > (6091) 8 > (6091) 4 > (6091) 4 > (6091) -2.84871411323547 > (6091) -0.739020645618439 > (6091) 2 > (6091) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.2000 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 -0.7800 0.0000 N 0 0 0 0 0 0 -0.6800 0.0100 0.0000 C 0 0 0 0 0 0 -1.1900 0.8500 0.0000 N 0 0 0 0 0 0 -2.2000 0.4700 0.0000 C 0 0 0 0 0 0 -3.0700 0.9600 0.0000 C 0 0 0 0 0 0 -3.9600 0.4700 0.0000 N 0 0 0 0 0 0 -3.9600 -0.4900 0.0000 C 0 0 0 0 0 0 -3.0700 -0.9600 0.0000 N 0 0 0 0 0 0 -3.0700 -1.9300 0.0000 C 0 0 0 0 0 0 -4.8500 -0.9600 0.0000 O 0 0 0 0 0 0 -3.0700 1.9300 0.0000 O 0 0 0 0 0 0 0.3400 0.0100 0.0000 N 0 0 0 0 0 0 0.8400 -0.8700 0.0000 C 0 0 0 0 0 0 1.8500 -0.8800 0.0000 C 0 0 0 0 0 0 2.3600 0.0000 0.0000 N 0 0 0 0 0 0 1.8600 0.8800 0.0000 C 0 0 0 0 0 0 0.8400 0.8800 0.0000 C 0 0 0 0 0 0 3.3500 0.0100 0.0000 C 0 0 0 0 0 0 3.8500 -0.8600 0.0000 C 0 0 0 0 0 0 4.8500 -0.8600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 2 0 3 4 1 0 3 13 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 12 2 0 7 8 1 0 8 9 1 0 8 11 2 0 9 10 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 19 1 0 17 18 1 0 19 20 1 0 20 21 1 0 M END > (6092) L342920 > (6092) C12H18N6O3 > (6092) 294.313568115234 > (6092) > (6092) 77 > (6092) D > (6092) 3 > (6092) MyriaScreenII > (6092) http://myriascreen.com/ > (6092) c12nc(N3CCN(CC3)CCO)[nH]c1c(=O)[nH]c(n2C)=O > (6092) 8-[4-(2-hydroxyethyl)piperazinyl]-3-methyl-1,3,7-trihydropurine-2,6-dione > (6092) 9 > (6092) 4 > (6092) 2 > (6092) -2.41784024238586 > (6092) -2.31863379478455 > (6092) 3 > (6092) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -0.9300 -1.6900 0.0000 C 0 0 0 0 0 0 -0.9300 -0.7000 0.0000 C 0 0 0 0 0 0 0.0800 -0.3100 0.0000 N 0 0 0 0 0 0 0.5800 -1.1800 0.0000 C 0 0 0 0 0 0 0.0100 -2.0000 0.0000 N 0 0 0 0 0 0 1.5800 -1.1800 0.0000 N 0 0 0 0 0 0 2.0600 -0.3200 0.0000 C 0 0 0 0 0 0 3.0500 -0.3200 0.0000 C 0 0 0 0 0 0 3.5500 -1.1800 0.0000 O 0 0 0 0 0 0 3.0500 -2.0400 0.0000 C 0 0 0 0 0 0 2.0700 -2.0400 0.0000 C 0 0 0 0 0 0 0.9300 0.1800 0.0000 C 0 0 0 0 0 0 0.9300 1.1800 0.0000 C 0 0 0 0 0 0 1.8000 1.6800 0.0000 N 0 0 0 0 0 0 2.6600 1.1700 0.0000 C 0 0 0 0 0 0 3.5300 1.6700 0.0000 C 0 0 0 0 0 0 3.5400 2.6700 0.0000 O 0 0 0 0 0 0 2.6800 3.1800 0.0000 C 0 0 0 0 0 0 1.8000 2.6800 0.0000 C 0 0 0 0 0 0 -1.7900 -0.1900 0.0000 C 0 0 0 0 0 0 -2.6800 -0.7000 0.0000 N 0 0 0 0 0 0 -2.6800 -1.6900 0.0000 C 0 0 0 0 0 0 -1.7900 -2.1800 0.0000 N 0 0 0 0 0 0 -1.7900 -3.1800 0.0000 C 0 0 0 0 0 0 -3.5500 -2.1800 0.0000 O 0 0 0 0 0 0 -1.7900 0.8000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 12 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 1 0 20 26 2 0 21 22 1 0 22 23 1 0 22 25 2 0 23 24 1 0 M END > (6093) L342955 > (6093) C16H24N6O4 > (6093) 364.404602050781 > (6093) > (6093) 77 > (6093) E > (6093) 3 > (6093) MyriaScreenII > (6093) http://myriascreen.com/ > (6093) c12c(n(CCN3CCOCC3)c(n1)N1CCOCC1)c(=O)[nH]c(n2C)=O > (6093) 3-methyl-8-morpholin-4-yl-7-(2-morpholin-4-ylethyl)-1,3,7-trihydropurine-2,6-d ione > (6093) 10 > (6093) 4 > (6093) 2 > (6093) -3.17598032951355 > (6093) -1.53439521789551 > (6093) 4 > (6093) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.9400 -0.1600 0.0000 C 0 0 0 0 0 0 -0.9400 0.8100 0.0000 C 0 0 0 0 0 0 -1.8100 1.3000 0.0000 C 0 0 0 0 0 0 -2.7000 0.8100 0.0000 N 0 0 0 0 0 0 -2.7000 -0.1600 0.0000 C 0 0 0 0 0 0 -1.8100 -0.6300 0.0000 N 0 0 0 0 0 0 -1.8100 -1.6000 0.0000 C 0 0 0 0 0 0 -3.5900 -0.6300 0.0000 O 0 0 0 0 0 0 -3.5700 1.3200 0.0000 C 0 0 0 0 0 0 -1.8100 2.2800 0.0000 O 0 0 0 0 0 0 0.0800 1.1900 0.0000 N 0 0 0 0 0 0 0.5900 0.3400 0.0000 C 0 0 0 0 0 0 0.0000 -0.4600 0.0000 N 0 0 0 0 0 0 1.6000 0.3400 0.0000 C 0 0 0 0 0 0 2.1000 -0.5300 0.0000 N 0 0 0 0 0 0 3.0900 -0.5300 0.0000 C 0 0 0 0 0 0 3.5800 0.3300 0.0000 C 0 0 0 0 0 0 3.5900 -1.4100 0.0000 C 0 0 0 0 0 0 3.0900 -2.2800 0.0000 C 0 0 0 0 0 0 2.0800 -2.2700 0.0000 C 0 0 0 0 0 0 1.5900 -1.4000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 2 0 6 7 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 21 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (6094) L343234 > (6094) C14H21N5O2 > (6094) 291.353240966797 > (6094) > (6094) 77 > (6094) F > (6094) 3 > (6094) MyriaScreenII > (6094) http://myriascreen.com/ > (6094) c12c(c(=O)n(c(n1C)=O)C)[nH]c(n2)CN1C(C)CCCC1 > (6094) 1,3-dimethyl-8-[(2-methylpiperidyl)methyl]-1,3,7-trihydropurine-2,6-dione > (6094) 7 > (6094) 4 > (6094) 2 > (6094) -3.64809417724609 > (6094) 1.1868337392807 > (6094) 2 > (6094) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.8200 -1.4200 0.0000 C 0 0 0 0 0 0 -0.8200 -0.4500 0.0000 C 0 0 0 0 0 0 -1.6900 0.0500 0.0000 C 0 0 0 0 0 0 -2.5900 -0.4500 0.0000 N 0 0 0 0 0 0 -2.5900 -1.4200 0.0000 C 0 0 0 0 0 0 -1.6900 -1.9000 0.0000 N 0 0 0 0 0 0 -1.6900 -2.8700 0.0000 C 0 0 0 0 0 0 -3.4800 -1.9000 0.0000 O 0 0 0 0 0 0 -3.4500 0.0700 0.0000 C 0 0 0 0 0 0 -1.6900 1.0200 0.0000 O 0 0 0 0 0 0 0.2000 -0.0700 0.0000 N 0 0 0 0 0 0 0.7200 -0.9300 0.0000 C 0 0 0 0 0 0 0.1400 -1.7100 0.0000 N 0 0 0 0 0 0 0.5400 0.8800 0.0000 C 0 0 0 0 0 0 1.5200 1.0700 0.0000 N 0 0 0 0 0 0 1.8300 2.0100 0.0000 C 0 0 0 0 0 0 1.3400 2.8700 0.0000 C 0 0 0 0 0 0 2.8100 2.2100 0.0000 C 0 0 0 0 0 0 3.4800 1.4500 0.0000 C 0 0 0 0 0 0 3.1400 0.5000 0.0000 C 0 0 0 0 0 0 2.1600 0.3200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 2 0 6 7 1 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 15 16 1 0 15 21 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (6095) L343269 > (6095) C14H21N5O2 > (6095) 291.353240966797 > (6095) > (6095) 77 > (6095) G > (6095) 3 > (6095) MyriaScreenII > (6095) http://myriascreen.com/ > (6095) c12c(c(=O)n(c(n1C)=O)C)n(CN1C(C)CCCC1)cn2 > (6095) 1,3-dimethyl-7-[(2-methylpiperidyl)methyl]-1,3,7-trihydropurine-2,6-dione > (6095) 7 > (6095) 4 > (6095) 2 > (6095) -3.8522162437439 > (6095) 1.53426873683929 > (6095) 2 > (6095) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.9400 -0.7500 0.0000 C 0 0 0 0 0 0 -0.9400 0.2200 0.0000 C 0 0 0 0 0 0 -1.8100 0.7100 0.0000 C 0 0 0 0 0 0 -2.7000 0.2200 0.0000 N 0 0 0 0 0 0 -2.7000 -0.7500 0.0000 C 0 0 0 0 0 0 -1.8100 -1.2200 0.0000 N 0 0 0 0 0 0 -1.8100 -2.2000 0.0000 C 0 0 0 0 0 0 -3.6000 -1.2200 0.0000 O 0 0 0 0 0 0 -3.5700 0.7300 0.0000 C 0 0 0 0 0 0 -1.8100 1.6900 0.0000 O 0 0 0 0 0 0 0.0800 0.6000 0.0000 N 0 0 0 0 0 0 0.5900 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.0500 0.0000 N 0 0 0 0 0 0 1.6000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1000 -1.1200 0.0000 N 0 0 0 0 0 0 3.1000 -1.1200 0.0000 C 0 0 0 0 0 0 3.6000 -2.0000 0.0000 C 0 0 0 0 0 0 3.0900 -2.8700 0.0000 C 0 0 0 0 0 0 2.0800 -2.8600 0.0000 C 0 0 0 0 0 0 1.5900 -1.9900 0.0000 C 0 0 0 0 0 0 0.4100 1.5400 0.0000 C 0 0 0 0 0 0 1.3800 1.7400 0.0000 C 0 0 0 0 0 0 1.7100 2.6700 0.0000 O 0 0 0 0 0 0 2.6800 2.8700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 2 0 6 7 1 0 11 12 1 0 11 21 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (6096) L343358 > (6096) C16H25N5O3 > (6096) 335.406402587891 > (6096) > (6096) 77 > (6096) H > (6096) 3 > (6096) MyriaScreenII > (6096) http://myriascreen.com/ > (6096) c12c(c(=O)n(c(n1C)=O)C)n(CCOC)c(n2)CN1CCCCC1 > (6096) 7-(2-methoxyethyl)-1,3-dimethyl-8-(piperidylmethyl)-1,3,7-trihydropurine-2,6-d ione > (6096) 8 > (6096) 4 > (6096) 4 > (6096) -3.8498649597168 > (6096) 0.791017353534698 > (6096) 3 > (6096) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -0.9400 -0.9000 0.0000 C 0 0 0 0 0 0 -0.9400 0.0700 0.0000 C 0 0 0 0 0 0 -1.8200 0.5700 0.0000 C 0 0 0 0 0 0 -2.7100 0.0700 0.0000 N 0 0 0 0 0 0 -2.7100 -0.9000 0.0000 C 0 0 0 0 0 0 -1.8200 -1.3700 0.0000 N 0 0 0 0 0 0 -1.8200 -2.3500 0.0000 C 0 0 0 0 0 0 -3.6000 -1.3700 0.0000 O 0 0 0 0 0 0 -3.5800 0.5800 0.0000 C 0 0 0 0 0 0 -1.8200 1.5300 0.0000 O 0 0 0 0 0 0 0.0800 0.4400 0.0000 N 0 0 0 0 0 0 0.5900 -0.4000 0.0000 C 0 0 0 0 0 0 0.0100 -1.2000 0.0000 N 0 0 0 0 0 0 1.6000 -0.4000 0.0000 C 0 0 0 0 0 0 2.1000 -1.2800 0.0000 N 0 0 0 0 0 0 1.5800 -2.1400 0.0000 C 0 0 0 0 0 0 2.0800 -3.0200 0.0000 C 0 0 0 0 0 0 3.0800 -3.0200 0.0000 N 0 0 0 0 0 0 3.6000 -2.1600 0.0000 C 0 0 0 0 0 0 3.1000 -1.2800 0.0000 C 0 0 0 0 0 0 3.5800 -3.8900 0.0000 C 0 0 0 0 0 0 0.5700 1.3100 0.0000 C 0 0 0 0 0 0 1.5700 1.3100 0.0000 C 0 0 0 0 0 0 2.0600 2.1700 0.0000 N 0 0 0 0 0 0 3.0500 2.1700 0.0000 C 0 0 0 0 0 0 3.5500 3.0300 0.0000 C 0 0 0 0 0 0 3.0500 3.8900 0.0000 O 0 0 0 0 0 0 2.0500 3.8900 0.0000 C 0 0 0 0 0 0 1.5500 3.0300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 2 0 6 7 1 0 11 12 1 0 11 22 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 29 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > (6097) L343404 > (6097) C19H31N7O3 > (6097) 405.500518798828 > (6097) > (6097) 77 > (6097) A > (6097) 4 > (6097) MyriaScreenII > (6097) http://myriascreen.com/ > (6097) c12c(c(=O)n(c(n1C)=O)C)n(CCN1CCOCC1)c(n2)CN1CCN(CC1)C > (6097) 1,3-dimethyl-8-[(4-methylpiperazinyl)methyl]-7-(2-morpholin-4-ylethyl)-1,3,7-t rihydropurine-2,6-dione > (6097) 10 > (6097) 4 > (6097) 3 > (6097) -3.71006321907043 > (6097) -0.936581432819366 > (6097) 3 > (6097) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.9400 -0.1800 0.0000 C 0 0 0 0 0 0 -0.9400 0.7900 0.0000 C 0 0 0 0 0 0 -1.8200 1.2900 0.0000 C 0 0 0 0 0 0 -2.7100 0.7900 0.0000 N 0 0 0 0 0 0 -2.7100 -0.1800 0.0000 C 0 0 0 0 0 0 -1.8200 -0.6500 0.0000 N 0 0 0 0 0 0 -1.8200 -1.6300 0.0000 C 0 0 0 0 0 0 -3.6000 -0.6500 0.0000 O 0 0 0 0 0 0 -3.5800 1.3000 0.0000 C 0 0 0 0 0 0 -1.8200 2.2600 0.0000 O 0 0 0 0 0 0 0.0800 1.1700 0.0000 N 0 0 0 0 0 0 0.5900 0.3200 0.0000 C 0 0 0 0 0 0 0.0100 -0.4800 0.0000 N 0 0 0 0 0 0 1.6000 0.3200 0.0000 C 0 0 0 0 0 0 2.1000 -0.5600 0.0000 N 0 0 0 0 0 0 1.5800 -1.4200 0.0000 C 0 0 0 0 0 0 2.0800 -2.2900 0.0000 C 0 0 0 0 0 0 3.0800 -2.3000 0.0000 N 0 0 0 0 0 0 3.6000 -1.4400 0.0000 C 0 0 0 0 0 0 3.1000 -0.5600 0.0000 C 0 0 0 0 0 0 3.5800 -3.1700 0.0000 C 0 0 0 0 0 0 0.9300 1.6700 0.0000 C 0 0 0 0 0 0 0.9300 2.6700 0.0000 C 0 0 0 0 0 0 1.7900 3.1600 0.0000 C 0 0 0 0 0 0 2.6500 2.6700 0.0000 C 0 0 0 0 0 0 3.5200 3.1700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 2 0 6 7 1 0 11 12 1 0 11 22 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > (6098) L343412 > (6098) C18H30N6O2 > (6098) 362.475433349609 > (6098) > (6098) 77 > (6098) B > (6098) 4 > (6098) MyriaScreenII > (6098) http://myriascreen.com/ > (6098) c12c(c(=O)n(c(n1C)=O)C)n(CCCCC)c(n2)CN1CCN(CC1)C > (6098) 1,3-dimethyl-8-[(4-methylpiperazinyl)methyl]-7-pentyl-1,3,7-trihydropurine-2,6 -dione > (6098) 8 > (6098) 4 > (6098) 5 > (6098) -4.2709321975708 > (6098) 1.54956710338593 > (6098) 2 > (6098) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.9400 0.5500 0.0000 C 0 0 0 0 0 0 -0.9400 -0.4200 0.0000 C 0 0 0 0 0 0 -1.8200 -0.8900 0.0000 N 0 0 0 0 0 0 -2.7100 -0.4200 0.0000 C 0 0 0 0 0 0 -2.7100 0.5500 0.0000 N 0 0 0 0 0 0 -1.8200 1.0500 0.0000 C 0 0 0 0 0 0 -1.8200 2.0100 0.0000 O 0 0 0 0 0 0 -3.5700 1.0600 0.0000 C 0 0 0 0 0 0 -3.5900 -0.8900 0.0000 O 0 0 0 0 0 0 -1.8200 -1.8700 0.0000 C 0 0 0 0 0 0 0.0100 -0.7200 0.0000 N 0 0 0 0 0 0 0.5800 0.0800 0.0000 C 0 0 0 0 0 0 0.0800 0.9300 0.0000 N 0 0 0 0 0 0 0.0700 1.9200 0.0000 C 0 0 0 0 0 0 0.9300 2.4200 0.0000 C 0 0 0 0 0 0 1.9000 2.1700 0.0000 O 0 0 0 0 0 0 0.9300 3.4100 0.0000 C 0 0 0 0 0 0 1.6000 0.0800 0.0000 C 0 0 0 0 0 0 2.1000 -0.8000 0.0000 N 0 0 0 0 0 0 3.1000 -0.8000 0.0000 C 0 0 0 0 0 0 3.5900 -1.6800 0.0000 C 0 0 0 0 0 0 3.0800 -2.5400 0.0000 N 0 0 0 0 0 0 2.0800 -2.5300 0.0000 C 0 0 0 0 0 0 1.5800 -1.6600 0.0000 C 0 0 0 0 0 0 3.5800 -3.4100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 12 18 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 25 1 0 23 24 1 0 M END > (6099) L343420 > (6099) C16H24N6O3 > (6099) 348.405212402344 > (6099) > (6099) 77 > (6099) C > (6099) 4 > (6099) MyriaScreenII > (6099) http://myriascreen.com/ > (6099) c12c(n(C)c(n(c2=O)C)=O)nc(n1CC(=O)C)CN1CCN(CC1)C > (6099) 1,3-dimethyl-8-[(4-methylpiperazinyl)methyl]-7-(2-oxopropyl)-1,3,7-trihydropur ine-2,6-dione > (6099) 9 > (6099) 4 > (6099) 3 > (6099) -3.29091024398804 > (6099) -1.28217744827271 > (6099) 3 > (6099) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.7200 -1.2700 0.0000 C 0 0 0 0 0 0 -1.7200 -0.2900 0.0000 C 0 0 0 0 0 0 -0.6900 0.0900 0.0000 N 0 0 0 0 0 0 -0.1800 -0.7700 0.0000 C 0 0 0 0 0 0 -0.7600 -1.5600 0.0000 N 0 0 0 0 0 0 0.8200 -0.7800 0.0000 N 0 0 0 0 0 0 1.3700 -1.6200 0.0000 C 0 0 0 0 0 0 2.3800 -1.5600 0.0000 C 0 0 0 0 0 0 2.8300 -0.6600 0.0000 N 0 0 0 0 0 0 2.2700 0.1800 0.0000 C 0 0 0 0 0 0 1.2800 0.1200 0.0000 C 0 0 0 0 0 0 3.8200 -0.6000 0.0000 C 0 0 0 0 0 0 4.3700 -1.4400 0.0000 C 0 0 0 0 0 0 -0.2000 0.9500 0.0000 C 0 0 0 0 0 0 0.7900 0.9700 0.0000 C 0 0 0 0 0 0 1.2800 1.8300 0.0000 O 0 0 0 0 0 0 2.2800 1.8500 0.0000 C 0 0 0 0 0 0 2.7700 2.7100 0.0000 C 0 0 0 0 0 0 -2.5900 0.2000 0.0000 C 0 0 0 0 0 0 -3.4800 -0.2900 0.0000 N 0 0 0 0 0 0 -3.4800 -1.2700 0.0000 C 0 0 0 0 0 0 -2.5900 -1.7400 0.0000 N 0 0 0 0 0 0 -2.5900 -2.7100 0.0000 C 0 0 0 0 0 0 -4.3700 -1.7400 0.0000 O 0 0 0 0 0 0 -2.5900 1.1800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 14 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 25 2 0 20 21 1 0 21 22 1 0 21 24 2 0 22 23 1 0 M END > (6100) L343773 > (6100) C16H26N6O3 > (6100) 350.421081542969 > (6100) > (6100) 77 > (6100) D > (6100) 4 > (6100) MyriaScreenII > (6100) http://myriascreen.com/ > (6100) c12c(n(CCOCC)c(n1)N1CCN(CC)CC1)c(=O)[nH]c(n2C)=O > (6100) 7-(2-ethoxyethyl)-8-(4-ethylpiperazinyl)-3-methyl-1,3,7-trihydropurine-2,6-dio ne > (6100) 9 > (6100) 4 > (6100) 4 > (6100) -3.53549647331238 > (6100) -0.274614244699478 > (6100) 3 > (6100) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.8100 -1.0900 0.0000 C 0 0 0 0 0 0 -0.8100 -0.1100 0.0000 C 0 0 0 0 0 0 -1.6900 0.3900 0.0000 C 0 0 0 0 0 0 -2.5800 -0.1100 0.0000 N 0 0 0 0 0 0 -2.5800 -1.0900 0.0000 C 0 0 0 0 0 0 -1.6900 -1.5500 0.0000 N 0 0 0 0 0 0 -1.6900 -2.5400 0.0000 C 0 0 0 0 0 0 -3.4700 -1.5500 0.0000 O 0 0 0 0 0 0 -3.4600 0.4000 0.0000 C 0 0 0 0 0 0 -1.6900 1.3600 0.0000 O 0 0 0 0 0 0 0.2100 0.2700 0.0000 N 0 0 0 0 0 0 0.7200 -0.5900 0.0000 C 0 0 0 0 0 0 0.1400 -1.3700 0.0000 N 0 0 0 0 0 0 0.5300 1.2200 0.0000 C 0 0 0 0 0 0 1.5100 1.4000 0.0000 N 0 0 0 0 0 0 2.1700 0.6500 0.0000 C 0 0 0 0 0 0 3.1400 0.8400 0.0000 C 0 0 0 0 0 0 3.4700 1.7800 0.0000 C 0 0 0 0 0 0 2.8200 2.5400 0.0000 C 0 0 0 0 0 0 1.8400 2.3500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 2 0 6 7 1 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (6101) L343781 > (6101) C13H19N5O2 > (6101) 277.326354980469 > (6101) > (6101) 77 > (6101) E > (6101) 4 > (6101) MyriaScreenII > (6101) http://myriascreen.com/ > (6101) c12c(c(=O)n(c(n1C)=O)C)n(CN1CCCCC1)cn2 > (6101) 1,3-dimethyl-7-(piperidylmethyl)-1,3,7-trihydropurine-2,6-dione > (6101) 7 > (6101) 4 > (6101) 1 > (6101) -3.62137866020203 > (6101) 1.03735649585724 > (6101) 2 > (6101) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.4400 -0.1600 0.0000 C 0 0 0 0 0 0 -1.4400 0.8100 0.0000 C 0 0 0 0 0 0 -2.3100 1.3000 0.0000 C 0 0 0 0 0 0 -3.2000 0.8100 0.0000 N 0 0 0 0 0 0 -3.2000 -0.1600 0.0000 C 0 0 0 0 0 0 -2.3100 -0.6200 0.0000 N 0 0 0 0 0 0 -2.3100 -1.6000 0.0000 C 0 0 0 0 0 0 -4.0900 -0.6200 0.0000 O 0 0 0 0 0 0 -4.0700 1.3200 0.0000 C 0 0 0 0 0 0 -2.3100 2.2800 0.0000 O 0 0 0 0 0 0 -0.4200 1.1900 0.0000 N 0 0 0 0 0 0 0.1100 0.3500 0.0000 C 0 0 0 0 0 0 -0.4800 -0.4400 0.0000 N 0 0 0 0 0 0 1.1200 0.3500 0.0000 C 0 0 0 0 0 0 1.6100 -0.5300 0.0000 N 0 0 0 0 0 0 2.6100 -0.5300 0.0000 C 0 0 0 0 0 0 3.0900 -1.4200 0.0000 C 0 0 0 0 0 0 2.5800 -2.2800 0.0000 C 0 0 0 0 0 0 1.5700 -2.2500 0.0000 C 0 0 0 0 0 0 1.0900 -1.3800 0.0000 C 0 0 0 0 0 0 4.0900 -1.4200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 2 0 6 7 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 17 21 1 0 18 19 1 0 19 20 1 0 M END > (6102) L343862 > (6102) C14H21N5O2 > (6102) 291.353240966797 > (6102) > (6102) 77 > (6102) F > (6102) 4 > (6102) MyriaScreenII > (6102) http://myriascreen.com/ > (6102) c12c(c(=O)n(c(n1C)=O)C)[nH]c(n2)CN1CC(C)CCC1 > (6102) 1,3-dimethyl-8-[(3-methylpiperidyl)methyl]-1,3,7-trihydropurine-2,6-dione > (6102) 7 > (6102) 4 > (6102) 2 > (6102) -3.66271734237671 > (6102) 1.23691236972809 > (6102) 2 > (6102) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.9400 0.1200 0.0000 C 0 0 0 0 0 0 -0.9400 -0.8600 0.0000 C 0 0 0 0 0 0 -1.8100 -1.3300 0.0000 N 0 0 0 0 0 0 -2.7000 -0.8600 0.0000 C 0 0 0 0 0 0 -2.7000 0.1200 0.0000 N 0 0 0 0 0 0 -1.8100 0.6000 0.0000 C 0 0 0 0 0 0 -1.8100 1.5800 0.0000 O 0 0 0 0 0 0 -3.5700 0.6200 0.0000 C 0 0 0 0 0 0 -3.6000 -1.3300 0.0000 O 0 0 0 0 0 0 -1.8100 -2.3000 0.0000 C 0 0 0 0 0 0 0.0200 -1.1500 0.0000 N 0 0 0 0 0 0 0.6100 -0.3500 0.0000 C 0 0 0 0 0 0 0.0900 0.4900 0.0000 N 0 0 0 0 0 0 0.0800 1.4900 0.0000 C 0 0 0 0 0 0 0.9500 1.9900 0.0000 C 0 0 0 0 0 0 1.8100 1.4900 0.0000 C 0 0 0 0 0 0 0.9400 2.9800 0.0000 C 0 0 0 0 0 0 1.6200 -0.3500 0.0000 C 0 0 0 0 0 0 2.1100 -1.2300 0.0000 N 0 0 0 0 0 0 3.1100 -1.2400 0.0000 C 0 0 0 0 0 0 3.6000 -2.1100 0.0000 C 0 0 0 0 0 0 3.0900 -2.9800 0.0000 O 0 0 0 0 0 0 2.0800 -2.9600 0.0000 C 0 0 0 0 0 0 1.6000 -2.0800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 12 18 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (6103) L344052 > (6103) C16H25N5O3 > (6103) 335.406402587891 > (6103) > (6103) 77 > (6103) G > (6103) 4 > (6103) MyriaScreenII > (6103) http://myriascreen.com/ > (6103) c12c(n(C)c(n(c2=O)C)=O)nc(n1CC(C)C)CN1CCOCC1 > (6103) 1,3-dimethyl-7-(2-methylpropyl)-8-(morpholin-4-ylmethyl)-1,3,7-trihydropurine- 2,6-dione > (6103) 8 > (6103) 4 > (6103) 3 > (6103) -3.902024269104 > (6103) 0.970976948738098 > (6103) 3 > (6103) 0 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 1.8000 0.8600 0.0000 C 0 0 0 0 0 0 1.9000 -0.0800 0.0000 C 0 0 0 0 0 0 2.8200 -0.2700 0.0000 N 0 0 0 0 0 0 3.3000 0.5400 0.0000 N 0 0 0 0 0 0 2.6600 1.2500 0.0000 C 0 0 0 0 0 0 2.8700 2.2200 0.0000 C 0 0 0 0 0 0 4.2900 0.6500 0.0000 C 0 0 0 0 0 0 3.2300 -1.1800 0.0000 C 0 0 0 0 0 0 2.6400 -1.9900 0.0000 C 0 0 0 0 0 0 3.0400 -2.8900 0.0000 C 0 0 0 0 0 0 4.0300 -3.0000 0.0000 C 0 0 0 0 0 0 4.6100 -2.1900 0.0000 C 0 0 0 0 0 0 4.2100 -1.2900 0.0000 C 0 0 0 0 0 0 1.1600 -0.7400 0.0000 O 0 0 0 0 0 0 0.9900 1.3300 0.0000 N 0 0 0 0 0 0 0.1700 0.8700 0.0000 C 0 0 0 0 0 0 -0.6700 1.3400 0.0000 C 0 0 0 0 0 0 -1.4900 0.8700 0.0000 S 0 0 0 0 0 0 -2.3100 1.3400 0.0000 C 0 0 0 0 0 0 -2.3100 2.2800 0.0000 C 0 0 0 0 0 0 -0.6700 2.2900 0.0000 C 0 0 0 0 0 0 -3.9500 2.3100 0.0000 C 0 0 0 0 0 0 -3.9500 1.3500 0.0000 N 0 0 0 0 0 0 -3.1400 0.8700 0.0000 N 0 0 0 0 0 0 -3.1400 -0.0800 0.0000 C 0 0 0 0 0 0 -2.3100 -0.5500 0.0000 C 0 0 0 0 0 0 -2.3100 -1.5000 0.0000 C 0 0 0 0 0 0 -3.1400 -1.9900 0.0000 C 0 0 0 0 0 0 -3.9600 -1.5000 0.0000 C 0 0 0 0 0 0 -3.9600 -0.5500 0.0000 C 0 0 0 0 0 0 -4.6100 3.0000 0.0000 C 0 0 0 0 0 0 0.1600 -0.0800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 1 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 1 0 16 17 1 0 16 32 2 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 20 22 1 0 22 23 2 0 22 31 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 30 2 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 M END > (6104) L344575 > (6104) C24H21N5O2S > (6104) 443.529235839844 > (6104) > (6104) 77 > (6104) H > (6104) 4 > (6104) MyriaScreenII > (6104) http://myriascreen.com/ > (6104) c1(c(n(c2ccccc2)n(c1C)C)=O)NC(c1sc2n(c3ccccc3)nc(c2c1)C)=O > (6104) N-(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))(3-methyl-1-phenylthiopheno[4 ,5-d]pyrazol-5-yl)carboxamide > (6104) 7 > (6104) 4 > (6104) 1 > (6104) -5.62455415725708 > (6104) 5.14808177947998 > (6104) 2 > (6104) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -1.7200 0.8500 0.0000 C 0 0 0 0 0 0 -1.7200 1.7700 0.0000 C 0 0 0 0 0 0 -0.0800 1.8000 0.0000 C 0 0 0 0 0 0 -0.0800 0.8400 0.0000 C 0 0 0 0 0 0 -0.9100 0.3600 0.0000 S 0 0 0 0 0 0 0.7500 0.3700 0.0000 C 0 0 0 0 0 0 1.5800 0.8300 0.0000 N 0 0 0 0 0 0 2.3900 0.3600 0.0000 C 0 0 0 0 0 0 3.2100 0.8300 0.0000 C 0 0 0 0 0 0 3.2200 1.8200 0.0000 Cl 0 0 0 0 0 0 4.0200 0.3600 0.0000 C 0 0 0 0 0 0 4.0200 -0.6000 0.0000 C 0 0 0 0 0 0 3.2000 -1.0700 0.0000 C 0 0 0 0 0 0 2.3900 -0.5900 0.0000 C 0 0 0 0 0 0 0.7400 -0.5900 0.0000 O 0 0 0 0 0 0 -3.3700 1.8000 0.0000 C 0 0 0 0 0 0 -3.3700 0.8500 0.0000 N 0 0 0 0 0 0 -2.5400 0.3700 0.0000 N 0 0 0 0 0 0 -2.5400 -0.5900 0.0000 C 0 0 0 0 0 0 -3.3700 -1.0600 0.0000 C 0 0 0 0 0 0 -3.3700 -2.0000 0.0000 C 0 0 0 0 0 0 -2.5400 -2.4900 0.0000 C 0 0 0 0 0 0 -1.7200 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7200 -1.0500 0.0000 C 0 0 0 0 0 0 -4.0200 2.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 15 2 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 16 17 2 0 16 25 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (6105) L344664 > (6105) C19H14ClN3OS > (6105) 367.858489990234 > (6105) > (6105) 77 > (6105) A > (6105) 5 > (6105) MyriaScreenII > (6105) http://myriascreen.com/ > (6105) c12c(cc(s2)C(Nc2c(Cl)cccc2)=O)c(C)nn1c1ccccc1 > (6105) N-(2-chlorophenyl)(3-methyl-1-phenylthiopheno[4,5-d]pyrazol-5-yl)carboxamide > (6105) 4 > (6105) 4 > (6105) 1 > (6105) -5.3223180770874 > (6105) 5.74656248092651 > (6105) 1 > (6105) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.7800 0.8300 0.0000 C 0 0 0 0 0 0 -1.7800 1.7400 0.0000 C 0 0 0 0 0 0 -0.1600 1.7600 0.0000 C 0 0 0 0 0 0 -0.1600 0.8200 0.0000 C 0 0 0 0 0 0 -0.9600 0.3600 0.0000 S 0 0 0 0 0 0 0.6600 0.3600 0.0000 C 0 0 0 0 0 0 1.4700 0.8200 0.0000 N 0 0 0 0 0 0 2.3200 0.3100 0.0000 C 0 0 0 0 0 0 3.1800 0.8000 0.0000 C 0 0 0 0 0 0 3.2000 1.7900 0.0000 O 0 0 0 0 0 0 4.0400 0.2900 0.0000 O 0 0 0 0 0 0 0.6500 -0.5800 0.0000 O 0 0 0 0 0 0 -3.3900 1.7800 0.0000 C 0 0 0 0 0 0 -3.3900 0.8300 0.0000 N 0 0 0 0 0 0 -2.5900 0.3600 0.0000 N 0 0 0 0 0 0 -2.5900 -0.5800 0.0000 C 0 0 0 0 0 0 -3.4000 -1.0400 0.0000 C 0 0 0 0 0 0 -3.4000 -1.9600 0.0000 C 0 0 0 0 0 0 -2.5900 -2.4500 0.0000 C 0 0 0 0 0 0 -1.7700 -1.9600 0.0000 C 0 0 0 0 0 0 -1.7800 -1.0400 0.0000 C 0 0 0 0 0 0 -4.0400 2.4500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 12 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 13 14 2 0 13 22 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (6106) L344850 > (6106) C15H13N3O3S > (6106) 315.352630615234 > (6106) > (6106) 77 > (6106) B > (6106) 5 > (6106) MyriaScreenII > (6106) http://myriascreen.com/ > (6106) c12c(cc(s2)C(NCC(=O)O)=O)c(C)nn1c1ccccc1 > (6106) 2-[(3-methyl-1-phenylthiopheno[4,5-d]pyrazol-5-yl)carbonylamino]acetic acid > (6106) 6 > (6106) 4 > (6106) 4 > (6106) -4.00078964233398 > (6106) 2.72307467460632 > (6106) 3 > (6106) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 0.1700 -0.0300 0.0000 C 0 0 0 0 0 0 -0.8700 0.1100 0.0000 C 0 0 0 0 0 0 -1.1800 -0.8000 0.0000 S 0 0 0 0 0 0 -0.4400 -1.4900 0.0000 C 0 0 0 0 0 0 0.4000 -1.0000 0.0000 C 0 0 0 0 0 0 1.2700 -1.4900 0.0000 C 0 0 0 0 0 0 1.2700 -2.5300 0.0000 C 0 0 0 0 0 0 0.4000 -3.0200 0.0000 C 0 0 0 0 0 0 -0.4400 -2.5300 0.0000 C 0 0 0 0 0 0 -1.4900 0.9600 0.0000 N 0 0 0 0 0 0 -2.5200 0.8400 0.0000 C 0 0 0 0 0 0 -3.1700 1.5400 0.0000 C 0 0 0 0 0 0 -3.0200 2.5600 0.0000 O 0 0 0 0 0 0 -3.8800 3.0200 0.0000 C 0 0 0 0 0 0 -4.6100 2.3100 0.0000 C 0 0 0 0 0 0 -4.1500 1.4500 0.0000 C 0 0 0 0 0 0 -2.8300 -0.0800 0.0000 O 0 0 0 0 0 0 0.9000 0.7800 0.0000 C 0 0 0 0 0 0 1.8800 0.5900 0.0000 N 0 0 0 0 0 0 2.4900 1.3400 0.0000 C 0 0 0 0 0 0 3.4500 1.3000 0.0000 C 0 0 0 0 0 0 3.8100 2.1800 0.0000 S 0 0 0 0 0 0 4.4200 2.9900 0.0000 O 0 0 0 0 0 0 4.6100 1.5400 0.0000 O 0 0 0 0 0 0 3.0400 2.7900 0.0000 C 0 0 0 0 0 0 2.2800 2.2600 0.0000 C 0 0 0 0 0 0 0.5400 1.8100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 15 16 1 0 18 19 1 0 18 27 2 0 19 20 1 0 20 21 1 0 20 26 1 0 21 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 25 26 1 0 M END > (6107) L349062 > (6107) C18H20N2O5S2 > (6107) 408.499267578125 > (6107) > (6107) 77 > (6107) C > (6107) 5 > (6107) MyriaScreenII > (6107) http://myriascreen.com/ > (6107) c1(c(sc2c1CCCC2)NC(c1occc1)=O)C(NC1CS(=O)(=O)CC1)=O > (6107) N-(1,1-dioxothiolan-3-yl)[2-(2-furylcarbonylamino)(4,5,6,7-tetrahydrobenzo[b]t hiophen-3-yl)]carboxamide > (6107) 7 > (6107) 4 > (6107) 3 > (6107) -3.85890603065491 > (6107) 0.823989033699036 > (6107) 5 > (6107) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 0.1700 -0.0300 0.0000 C 0 0 0 0 0 0 -0.8700 0.1100 0.0000 C 0 0 0 0 0 0 -1.1800 -0.8000 0.0000 S 0 0 0 0 0 0 -0.4400 -1.4900 0.0000 C 0 0 0 0 0 0 0.4000 -1.0000 0.0000 C 0 0 0 0 0 0 1.2700 -1.4900 0.0000 C 0 0 0 0 0 0 1.2700 -2.5300 0.0000 C 0 0 0 0 0 0 0.4000 -3.0200 0.0000 C 0 0 0 0 0 0 -0.4400 -2.5300 0.0000 C 0 0 0 0 0 0 -1.4900 0.9600 0.0000 N 0 0 0 0 0 0 -2.5200 0.8400 0.0000 C 0 0 0 0 0 0 -3.1700 1.5400 0.0000 C 0 0 0 0 0 0 -3.0200 2.5600 0.0000 S 0 0 0 0 0 0 -3.8800 3.0200 0.0000 C 0 0 0 0 0 0 -4.6100 2.3100 0.0000 C 0 0 0 0 0 0 -4.1500 1.4500 0.0000 C 0 0 0 0 0 0 -2.8300 -0.0800 0.0000 O 0 0 0 0 0 0 0.9000 0.7800 0.0000 C 0 0 0 0 0 0 1.8800 0.5900 0.0000 N 0 0 0 0 0 0 2.4900 1.3400 0.0000 C 0 0 0 0 0 0 3.4500 1.3000 0.0000 C 0 0 0 0 0 0 3.8100 2.1800 0.0000 S 0 0 0 0 0 0 4.6100 1.5400 0.0000 O 0 0 0 0 0 0 4.4200 2.9900 0.0000 O 0 0 0 0 0 0 3.0400 2.7900 0.0000 C 0 0 0 0 0 0 2.2800 2.2600 0.0000 C 0 0 0 0 0 0 0.5400 1.8100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 15 16 1 0 18 19 1 0 18 27 2 0 19 20 1 0 20 21 1 0 20 26 1 0 21 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 25 26 1 0 M END > (6108) L349119 > (6108) C18H20N2O4S3 > (6108) 424.565887451172 > (6108) > (6108) 77 > (6108) D > (6108) 5 > (6108) MyriaScreenII > (6108) http://myriascreen.com/ > (6108) c1(c(sc2c1CCCC2)NC(c1sccc1)=O)C(NC1CS(=O)(=O)CC1)=O > (6108) N-(1,1-dioxothiolan-3-yl)[2-(2-thienylcarbonylamino)(4,5,6,7-tetrahydrobenzo[b ]thiophen-3-yl)]carboxamide > (6108) 6 > (6108) 4 > (6108) 3 > (6108) -4.2625093460083 > (6108) 1.85120856761932 > (6108) 4 > (6108) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 1.3200 -0.6400 0.0000 C 0 0 0 0 0 0 0.2700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.0300 -1.4200 0.0000 S 0 0 0 0 0 0 0.7100 -2.1100 0.0000 C 0 0 0 0 0 0 1.5500 -1.6200 0.0000 C 0 0 0 0 0 0 2.4200 -2.1100 0.0000 C 0 0 0 0 0 0 2.4200 -3.1500 0.0000 C 0 0 0 0 0 0 1.5500 -3.6500 0.0000 C 0 0 0 0 0 0 0.7100 -3.1500 0.0000 C 0 0 0 0 0 0 -0.3400 0.3400 0.0000 N 0 0 0 0 0 0 -1.3700 0.2200 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7000 0.0000 O 0 0 0 0 0 0 -2.0200 1.0300 0.0000 C 0 0 0 0 0 0 -3.0600 0.8400 0.0000 O 0 0 0 0 0 0 -3.7300 1.5400 0.0000 C 0 0 0 0 0 0 -4.6500 1.2600 0.0000 C 0 0 0 0 0 0 -5.3900 1.9500 0.0000 C 0 0 0 0 0 0 -5.1100 2.9200 0.0000 C 0 0 0 0 0 0 -5.7600 3.6500 0.0000 Cl 0 0 0 0 0 0 -4.2300 3.1900 0.0000 C 0 0 0 0 0 0 -3.5000 2.4800 0.0000 C 0 0 0 0 0 0 2.0500 0.1600 0.0000 C 0 0 0 0 0 0 3.0300 -0.0300 0.0000 N 0 0 0 0 0 0 3.6500 0.7200 0.0000 C 0 0 0 0 0 0 4.6000 0.6800 0.0000 C 0 0 0 0 0 0 4.9600 1.5600 0.0000 S 0 0 0 0 0 0 5.7600 0.9300 0.0000 O 0 0 0 0 0 0 5.5700 2.3700 0.0000 O 0 0 0 0 0 0 4.1900 2.1800 0.0000 C 0 0 0 0 0 0 3.4300 1.6400 0.0000 C 0 0 0 0 0 0 1.6900 1.1900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 21 2 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 22 23 1 0 22 31 2 0 23 24 1 0 24 25 1 0 24 30 1 0 25 26 1 0 26 27 2 0 26 28 2 0 26 29 1 0 29 30 1 0 M END > (6109) L349127 > (6109) C21H23ClN2O5S2 > (6109) 483.0087890625 > (6109) > (6109) 77 > (6109) E > (6109) 5 > (6109) MyriaScreenII > (6109) http://myriascreen.com/ > (6109) c1(c(sc2c1CCCC2)NC(=O)COc1ccc(cc1)Cl)C(NC1CS(=O)(=O)CC1)=O > (6109) N-{3-[N-(1,1-dioxothiolan-3-yl)carbamoyl](4,5,6,7-tetrahydrobenzo[b]thiophen-2 -yl)}-2-(4-chlorophenoxy)acetamide > (6109) 7 > (6109) 4 > (6109) 4 > (6109) -4.63115882873535 > (6109) 2.2844250202179 > (6109) 5 > (6109) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -0.8100 -0.1400 0.0000 C 0 0 0 0 0 0 0.1500 0.0400 0.0000 C 0 0 0 0 0 0 0.6300 -0.8600 0.0000 C 0 0 0 0 0 0 -0.0900 -1.5800 0.0000 C 0 0 0 0 0 0 -1.0000 -1.1000 0.0000 S 0 0 0 0 0 0 0.1500 -2.5300 0.0000 C 0 0 0 0 0 0 1.1000 -2.8200 0.0000 C 0 0 0 0 0 0 1.8600 -2.0500 0.0000 C 0 0 0 0 0 0 1.5800 -1.1000 0.0000 C 0 0 0 0 0 0 0.6300 0.9600 0.0000 C 0 0 0 0 0 0 1.6200 1.0500 0.0000 N 0 0 0 0 0 0 2.0600 1.9500 0.0000 C 0 0 0 0 0 0 3.0400 2.0000 0.0000 C 0 0 0 0 0 0 3.6800 1.2700 0.0000 O 0 0 0 0 0 0 4.6000 1.6300 0.0000 C 0 0 0 0 0 0 4.5700 2.5800 0.0000 C 0 0 0 0 0 0 3.5900 2.8200 0.0000 C 0 0 0 0 0 0 0.0600 1.8300 0.0000 O 0 0 0 0 0 0 -1.5200 0.5700 0.0000 N 0 0 0 0 0 0 -2.4800 0.3300 0.0000 C 0 0 0 0 0 0 -3.1500 1.0500 0.0000 C 0 0 0 0 0 0 -3.0000 2.0600 0.0000 S 0 0 0 0 0 0 -3.8700 2.5100 0.0000 C 0 0 0 0 0 0 -4.6000 1.8400 0.0000 C 0 0 0 0 0 0 -4.1500 0.9600 0.0000 C 0 0 0 0 0 0 -2.7200 -0.6700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 20 21 1 0 20 26 2 0 21 22 1 0 21 25 2 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (6110) L349372 > (6110) C19H18N2O3S2 > (6110) 386.49560546875 > (6110) > (6110) 77 > (6110) F > (6110) 5 > (6110) MyriaScreenII > (6110) http://myriascreen.com/ > (6110) c1(c(c2CCCCc2s1)C(NCc1occc1)=O)NC(c1sccc1)=O > (6110) N-{3-[N-(2-furylmethyl)carbamoyl](4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)}-2- thienylcarboxamide > (6110) 5 > (6110) 4 > (6110) 4 > (6110) -4.92350769042969 > (6110) 4.48525333404541 > (6110) 3 > (6110) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -0.8100 -0.1400 0.0000 C 0 0 0 0 0 0 0.1500 0.0400 0.0000 C 0 0 0 0 0 0 0.6300 -0.8600 0.0000 C 0 0 0 0 0 0 -0.0900 -1.5800 0.0000 C 0 0 0 0 0 0 -1.0000 -1.1000 0.0000 S 0 0 0 0 0 0 0.1500 -2.5300 0.0000 C 0 0 0 0 0 0 1.1000 -2.8200 0.0000 C 0 0 0 0 0 0 1.8600 -2.0500 0.0000 C 0 0 0 0 0 0 1.5800 -1.1000 0.0000 C 0 0 0 0 0 0 0.6300 0.9600 0.0000 C 0 0 0 0 0 0 1.6200 1.0500 0.0000 N 0 0 0 0 0 0 2.0600 1.9500 0.0000 C 0 0 0 0 0 0 3.0400 2.0000 0.0000 C 0 0 0 0 0 0 3.6800 1.2700 0.0000 O 0 0 0 0 0 0 4.6000 1.6300 0.0000 C 0 0 0 0 0 0 4.5700 2.5800 0.0000 C 0 0 0 0 0 0 3.5900 2.8200 0.0000 C 0 0 0 0 0 0 0.0600 1.8300 0.0000 O 0 0 0 0 0 0 -1.5200 0.5700 0.0000 N 0 0 0 0 0 0 -2.4800 0.3300 0.0000 C 0 0 0 0 0 0 -3.1500 1.0500 0.0000 C 0 0 0 0 0 0 -3.0000 2.0600 0.0000 O 0 0 0 0 0 0 -3.8700 2.5100 0.0000 C 0 0 0 0 0 0 -4.6000 1.8400 0.0000 C 0 0 0 0 0 0 -4.1500 0.9600 0.0000 C 0 0 0 0 0 0 -2.7200 -0.6700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 20 21 1 0 20 26 2 0 21 22 1 0 21 25 2 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (6111) L349399 > (6111) C19H18N2O4S > (6111) 370.428985595703 > (6111) > (6111) 77 > (6111) G > (6111) 5 > (6111) MyriaScreenII > (6111) http://myriascreen.com/ > (6111) c1(c(c2CCCCc2s1)C(NCc1occc1)=O)NC(c1occc1)=O > (6111) 2-furyl-N-{3-[N-(2-furylmethyl)carbamoyl](4,5,6,7-tetrahydrobenzo[b]thiophen-2 -yl)}carboxamide > (6111) 6 > (6111) 4 > (6111) 4 > (6111) -4.51990175247192 > (6111) 3.45803189277649 > (6111) 4 > (6111) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 0.1100 -0.7900 0.0000 C 0 0 0 0 0 0 1.0700 -0.6000 0.0000 C 0 0 0 0 0 0 1.5500 -1.5100 0.0000 C 0 0 0 0 0 0 0.8300 -2.2300 0.0000 C 0 0 0 0 0 0 -0.1000 -1.7500 0.0000 S 0 0 0 0 0 0 1.0700 -3.1900 0.0000 C 0 0 0 0 0 0 2.0300 -3.4800 0.0000 C 0 0 0 0 0 0 2.7900 -2.7100 0.0000 C 0 0 0 0 0 0 2.5100 -1.7500 0.0000 C 0 0 0 0 0 0 1.5500 0.3300 0.0000 C 0 0 0 0 0 0 2.5500 0.4200 0.0000 N 0 0 0 0 0 0 2.9900 1.3300 0.0000 C 0 0 0 0 0 0 3.9800 1.3800 0.0000 C 0 0 0 0 0 0 4.6200 0.6400 0.0000 O 0 0 0 0 0 0 5.5400 1.0000 0.0000 C 0 0 0 0 0 0 5.5100 1.9600 0.0000 C 0 0 0 0 0 0 4.5300 2.2000 0.0000 C 0 0 0 0 0 0 0.9800 1.2000 0.0000 O 0 0 0 0 0 0 -0.6200 -0.0600 0.0000 N 0 0 0 0 0 0 -1.5800 -0.3100 0.0000 C 0 0 0 0 0 0 -2.2600 0.4200 0.0000 C 0 0 0 0 0 0 -3.2300 0.2100 0.0000 C 0 0 0 0 0 0 -3.9100 0.9000 0.0000 C 0 0 0 0 0 0 -3.5900 1.8600 0.0000 C 0 0 0 0 0 0 -2.6300 2.1000 0.0000 C 0 0 0 0 0 0 -1.9600 1.3800 0.0000 C 0 0 0 0 0 0 -4.2400 2.5800 0.0000 O 0 0 0 0 0 0 -3.9800 3.4800 0.0000 C 0 0 0 0 0 0 -4.8700 0.6600 0.0000 O 0 0 0 0 0 0 -5.5400 1.3200 0.0000 C 0 0 0 0 0 0 -1.8200 -1.3200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 20 21 1 0 20 31 2 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 23 29 1 0 24 25 2 0 24 27 1 0 25 26 1 0 27 28 1 0 29 30 1 0 M END > (6112) L349410 > (6112) C23H24N2O5S > (6112) 440.520050048828 > (6112) > (6112) 77 > (6112) H > (6112) 5 > (6112) MyriaScreenII > (6112) http://myriascreen.com/ > (6112) c1(c(c2CCCCc2s1)C(NCc1occc1)=O)NC(c1cc(OC)c(cc1)OC)=O > (6112) (3,4-dimethoxyphenyl)-N-{3-[N-(2-furylmethyl)carbamoyl](4,5,6,7-tetrahydrobenz o[b]thiophen-2-yl)}carboxamide > (6112) 7 > (6112) 4 > (6112) 6 > (6112) -5.19067668914795 > (6112) 4.52300548553467 > (6112) 5 > (6112) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 1.4700 1.3200 0.0000 C 0 0 0 0 0 0 0.6500 1.8700 0.0000 C 0 0 0 0 0 0 0.8800 2.8200 0.0000 S 0 0 0 0 0 0 1.8700 2.9100 0.0000 C 0 0 0 0 0 0 2.2600 1.9500 0.0000 C 0 0 0 0 0 0 3.2100 1.7800 0.0000 C 0 0 0 0 0 0 3.8700 2.5600 0.0000 C 0 0 0 0 0 0 3.4800 3.5500 0.0000 C 0 0 0 0 0 0 2.4800 3.6600 0.0000 C 0 0 0 0 0 0 -0.3200 1.5400 0.0000 N 0 0 0 0 0 0 -1.0700 2.2000 0.0000 C 0 0 0 0 0 0 -2.0100 1.8700 0.0000 C 0 0 0 0 0 0 -2.7700 2.5100 0.0000 C 0 0 0 0 0 0 -2.5900 3.4900 0.0000 C 0 0 0 0 0 0 -3.7100 2.1400 0.0000 C 0 0 0 0 0 0 -3.8700 1.2000 0.0000 C 0 0 0 0 0 0 -3.1000 0.5500 0.0000 C 0 0 0 0 0 0 -2.1700 0.9000 0.0000 C 0 0 0 0 0 0 -0.8800 3.1900 0.0000 O 0 0 0 0 0 0 1.5200 0.3300 0.0000 C 0 0 0 0 0 0 2.3800 -0.1700 0.0000 N 0 0 0 0 0 0 2.3600 -1.1700 0.0000 C 0 0 0 0 0 0 3.1500 -1.7500 0.0000 C 0 0 0 0 0 0 2.8200 -2.7100 0.0000 S 0 0 0 0 0 0 2.4900 -3.6600 0.0000 O 0 0 0 0 0 0 3.8000 -3.0100 0.0000 O 0 0 0 0 0 0 1.8300 -2.6700 0.0000 C 0 0 0 0 0 0 1.5600 -1.7100 0.0000 C 0 0 0 0 0 0 0.6400 -0.2100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 19 2 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 1 0 20 29 2 0 21 22 1 0 22 23 1 0 22 28 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 M END > (6113) L350680 > (6113) C21H24N2O4S2 > (6113) 432.564636230469 > (6113) > (6113) 77 > (6113) A > (6113) 6 > (6113) MyriaScreenII > (6113) http://myriascreen.com/ > (6113) c1(c(sc2c1CCCC2)NC(c1c(C)cccc1)=O)C(NC1CS(=O)(=O)CC1)=O > (6113) N-(1,1-dioxothiolan-3-yl){2-[(2-methylphenyl)carbonylamino](4,5,6,7-tetrahydro benzo[b]thiophen-3-yl)}carboxamide > (6113) 6 > (6113) 4 > (6113) 3 > (6113) -4.67758321762085 > (6113) 2.85485649108887 > (6113) 4 > (6113) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 1.4800 0.5400 0.0000 C 0 0 0 0 0 0 1.6900 1.4900 0.0000 C 0 0 0 0 0 0 2.6500 1.5800 0.0000 C 0 0 0 0 0 0 3.0800 0.6900 0.0000 N 0 0 0 0 0 0 2.3300 0.0000 0.0000 C 0 0 0 0 0 0 2.4900 -0.9600 0.0000 C 0 0 0 0 0 0 1.6900 -1.5800 0.0000 C 0 0 0 0 0 0 1.8200 -2.5600 0.0000 C 0 0 0 0 0 0 2.7500 -2.9600 0.0000 N 0 0 0 0 0 0 3.5300 -2.3200 0.0000 C 0 0 0 0 0 0 3.4000 -1.3300 0.0000 C 0 0 0 0 0 0 4.0900 0.5100 0.0000 C 0 0 0 0 0 0 4.7400 1.2500 0.0000 C 0 0 0 0 0 0 5.7300 1.0900 0.0000 C 0 0 0 0 0 0 6.3600 1.8600 0.0000 N 0 0 0 0 0 0 6.0200 2.7800 0.0000 C 0 0 0 0 0 0 5.0200 2.9600 0.0000 C 0 0 0 0 0 0 4.3900 2.1800 0.0000 C 0 0 0 0 0 0 3.1500 2.4600 0.0000 O 0 0 0 0 0 0 1.0500 2.2500 0.0000 O 0 0 0 0 0 0 0.6000 0.0000 0.0000 C 0 0 0 0 0 0 -0.3200 0.5400 0.0000 C 0 0 0 0 0 0 -1.1700 0.0300 0.0000 C 0 0 0 0 0 0 -2.0200 0.5400 0.0000 C 0 0 0 0 0 0 -2.0200 1.5600 0.0000 C 0 0 0 0 0 0 -1.1700 2.0300 0.0000 C 0 0 0 0 0 0 -0.3200 1.5600 0.0000 C 0 0 0 0 0 0 -2.9000 2.0600 0.0000 O 0 0 0 0 0 0 -3.7900 1.5600 0.0000 C 0 0 0 0 0 0 -4.6400 2.0600 0.0000 C 0 0 0 0 0 0 -5.4900 1.5800 0.0000 C 0 0 0 0 0 0 -6.3600 2.0600 0.0000 C 0 0 0 0 0 0 -1.1700 -0.9600 0.0000 C 0 0 0 0 0 0 0.5700 -1.0200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 19 2 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 21 22 1 0 21 34 2 0 22 23 2 0 22 27 1 0 23 24 1 0 23 33 1 0 24 25 2 0 25 26 1 0 25 28 1 0 26 27 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 M END > (6114) L350958 > (6114) C27H27N3O4 > (6114) 457.529205322266 > (6114) > (6114) 77 > (6114) B > (6114) 6 > (6114) MyriaScreenII > (6114) http://myriascreen.com/ > (6114) C1(=C(C(=O)N(C1c1ccncc1)Cc1cnccc1)O)C(c1c(cc(cc1)OCCCC)C)=O > (6114) 4-[(4-butoxy-2-methylphenyl)carbonyl]-3-hydroxy-5-(4-pyridyl)-1-(3-pyridylmeth yl)-3-pyrrolin-2-one > (6114) 7 > (6114) 4 > (6114) 9 > (6114) -5.164635181427 > (6114) 3.28464674949646 > (6114) 4 > (6114) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.0600 0.0000 C 0 0 0 0 0 0 -1.0600 1.0500 0.0000 C 0 0 0 0 0 0 -0.2000 1.5500 0.0000 C 0 0 0 0 0 0 0.5500 0.9300 0.0000 N 0 0 0 0 0 0 0.1600 -0.0300 0.0000 C 0 0 0 0 0 0 0.7100 -0.8700 0.0000 C 0 0 0 0 0 0 1.7000 -0.7900 0.0000 C 0 0 0 0 0 0 2.2500 -1.6400 0.0000 C 0 0 0 0 0 0 1.8100 -2.5200 0.0000 C 0 0 0 0 0 0 0.8100 -2.5800 0.0000 C 0 0 0 0 0 0 0.2600 -1.7500 0.0000 C 0 0 0 0 0 0 1.5100 1.1300 0.0000 C 0 0 0 0 0 0 1.8400 2.0700 0.0000 C 0 0 0 0 0 0 2.7900 2.2600 0.0000 C 0 0 0 0 0 0 3.0800 3.2100 0.0000 N 0 0 0 0 0 0 4.0500 3.4000 0.0000 C 0 0 0 0 0 0 4.3400 4.3800 0.0000 C 0 0 0 0 0 0 3.6700 5.1000 0.0000 O 0 0 0 0 0 0 2.7100 4.8800 0.0000 C 0 0 0 0 0 0 2.4000 3.9500 0.0000 C 0 0 0 0 0 0 -0.0900 2.5800 0.0000 O 0 0 0 0 0 0 -1.9900 1.4900 0.0000 O 0 0 0 0 0 0 -1.4100 -0.7200 0.0000 C 0 0 0 0 0 0 -2.4300 -0.6300 0.0000 C 0 0 0 0 0 0 -3.0600 -1.4200 0.0000 C 0 0 0 0 0 0 -4.0300 -1.2900 0.0000 C 0 0 0 0 0 0 -4.4100 -0.3500 0.0000 C 0 0 0 0 0 0 -3.8100 0.4200 0.0000 C 0 0 0 0 0 0 -2.8200 0.2800 0.0000 C 0 0 0 0 0 0 -5.4300 -0.1600 0.0000 F 0 0 0 0 0 0 -0.9900 -1.6800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 21 2 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 23 24 1 0 23 31 2 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 27 30 1 0 28 29 2 0 M END > (6115) L350966 > (6115) C24H25FN2O4 > (6115) 424.471984863281 > (6115) > (6115) 77 > (6115) C > (6115) 6 > (6115) MyriaScreenII > (6115) http://myriascreen.com/ > (6115) C1(=C(C(=O)N(C1c1ccccc1)CCCN1CCOCC1)O)C(c1ccc(cc1)F)=O > (6115) 4-[(4-fluorophenyl)carbonyl]-3-hydroxy-1-(3-morpholin-4-ylpropyl)-5-phenyl-3-p yrrolin-2-one > (6115) 6 > (6115) 4 > (6115) 5 > (6115) -4.78706407546997 > (6115) 2.83570551872253 > (6115) 4 > (6115) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 0.0300 0.5100 0.0000 C 0 0 0 0 0 0 0.3900 1.4300 0.0000 C 0 0 0 0 0 0 1.4000 1.3400 0.0000 C 0 0 0 0 0 0 1.6300 0.4200 0.0000 N 0 0 0 0 0 0 0.7800 -0.1300 0.0000 C 0 0 0 0 0 0 0.7100 -1.1100 0.0000 C 0 0 0 0 0 0 -0.1400 -1.6700 0.0000 O 0 0 0 0 0 0 0.1300 -2.6300 0.0000 C 0 0 0 0 0 0 1.1400 -2.7000 0.0000 C 0 0 0 0 0 0 1.4700 -1.7500 0.0000 C 0 0 0 0 0 0 2.5800 0.0700 0.0000 C 0 0 0 0 0 0 3.3700 0.7000 0.0000 C 0 0 0 0 0 0 4.3100 0.3400 0.0000 C 0 0 0 0 0 0 5.0800 1.0100 0.0000 N 0 0 0 0 0 0 4.9000 1.9500 0.0000 C 0 0 0 0 0 0 3.9400 2.3100 0.0000 C 0 0 0 0 0 0 3.1800 1.6700 0.0000 C 0 0 0 0 0 0 2.0800 2.0800 0.0000 O 0 0 0 0 0 0 -0.1400 2.2900 0.0000 O 0 0 0 0 0 0 -0.8900 0.1600 0.0000 C 0 0 0 0 0 0 -1.6500 0.8100 0.0000 C 0 0 0 0 0 0 -2.5500 0.4500 0.0000 C 0 0 0 0 0 0 -3.3400 1.0600 0.0000 C 0 0 0 0 0 0 -3.2000 2.0800 0.0000 C 0 0 0 0 0 0 -3.9900 2.7000 0.0000 O 0 0 0 0 0 0 -4.9100 2.2900 0.0000 C 0 0 0 0 0 0 -5.0800 1.2900 0.0000 C 0 0 0 0 0 0 -4.2800 0.6900 0.0000 O 0 0 0 0 0 0 -2.2700 2.4400 0.0000 C 0 0 0 0 0 0 -1.4800 1.8100 0.0000 C 0 0 0 0 0 0 -1.0400 -0.7800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 18 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 20 21 1 0 20 31 2 0 21 22 2 0 21 30 1 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 24 29 1 0 25 26 1 0 26 27 1 0 27 28 1 0 29 30 2 0 M END > (6116) L350982 > (6116) C23H18N2O6 > (6116) 418.405792236328 > (6116) > (6116) 77 > (6116) D > (6116) 6 > (6116) MyriaScreenII > (6116) http://myriascreen.com/ > (6116) C1(=C(C(=O)N(C1c1occc1)Cc1cnccc1)O)C(c1cc2OCCOc2cc1)=O > (6116) 4-(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylcarbonyl)-5-(2-furyl)-3-hydroxy-1-(3-pyrid ylmethyl)-3-pyrrolin-2-one > (6116) 8 > (6116) 4 > (6116) 6 > (6116) -4.42082929611206 > (6116) 2.02615308761597 > (6116) 6 > (6116) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 0.1700 -0.9400 0.0000 C 0 0 0 0 0 0 1.0900 -0.5300 0.0000 C 0 0 0 0 0 0 1.7600 -1.2800 0.0000 C 0 0 0 0 0 0 1.2600 -2.1300 0.0000 C 0 0 0 0 0 0 0.2800 -1.9400 0.0000 S 0 0 0 0 0 0 1.7600 -3.0000 0.0000 C 0 0 0 0 0 0 2.7400 -3.0000 0.0000 C 0 0 0 0 0 0 3.2600 -2.1300 0.0000 C 0 0 0 0 0 0 2.7600 -1.2600 0.0000 C 0 0 0 0 0 0 1.3000 0.4500 0.0000 C 0 0 0 0 0 0 2.2500 0.7600 0.0000 N 0 0 0 0 0 0 2.4500 1.7400 0.0000 C 0 0 0 0 0 0 3.4000 2.0600 0.0000 C 0 0 0 0 0 0 3.7000 3.0000 0.0000 O 0 0 0 0 0 0 4.7000 3.0000 0.0000 C 0 0 0 0 0 0 5.0200 2.0600 0.0000 C 0 0 0 0 0 0 4.2100 1.4600 0.0000 C 0 0 0 0 0 0 0.5500 1.1200 0.0000 O 0 0 0 0 0 0 -0.6900 -0.4500 0.0000 N 0 0 0 0 0 0 -1.5500 -0.9400 0.0000 C 0 0 0 0 0 0 -2.4300 -0.4500 0.0000 C 0 0 0 0 0 0 -2.4300 0.5700 0.0000 C 0 0 0 0 0 0 -3.3000 1.0600 0.0000 C 0 0 0 0 0 0 -4.1600 0.5500 0.0000 C 0 0 0 0 0 0 -4.1600 -0.4500 0.0000 C 0 0 0 0 0 0 -3.3000 -0.9400 0.0000 C 0 0 0 0 0 0 -5.0200 1.0600 0.0000 Br 0 0 0 0 0 0 -1.5500 -1.9400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 20 21 1 0 20 28 2 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 24 27 1 0 25 26 1 0 M END > (6117) L352454 > (6117) C21H19BrN2O3S > (6117) 459.363525390625 > (6117) > (6117) 77 > (6117) E > (6117) 6 > (6117) MyriaScreenII > (6117) http://myriascreen.com/ > (6117) c1(c(c2CCCCc2s1)C(NCc1occc1)=O)NC(c1ccc(cc1)Br)=O > (6117) {2-[(4-bromophenyl)carbonylamino](4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)}-N- (2-furylmethyl)carboxamide > (6117) 5 > (6117) 4 > (6117) 3 > (6117) -5.42289161682129 > (6117) 5.67837953567505 > (6117) 3 > (6117) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -0.8000 0.4700 0.0000 C 0 0 0 0 0 0 -0.6900 1.4600 0.0000 C 0 0 0 0 0 0 0.2700 1.6400 0.0000 C 0 0 0 0 0 0 0.7600 0.7900 0.0000 N 0 0 0 0 0 0 0.1100 0.0500 0.0000 C 0 0 0 0 0 0 0.3500 -0.9200 0.0000 C 0 0 0 0 0 0 1.3000 -1.1900 0.0000 C 0 0 0 0 0 0 1.5700 -2.1100 0.0000 C 0 0 0 0 0 0 0.8500 -2.8400 0.0000 C 0 0 0 0 0 0 -0.0700 -2.5600 0.0000 C 0 0 0 0 0 0 -0.3400 -1.6100 0.0000 C 0 0 0 0 0 0 1.1200 -3.8300 0.0000 F 0 0 0 0 0 0 1.7800 0.7100 0.0000 C 0 0 0 0 0 0 2.3300 1.5300 0.0000 C 0 0 0 0 0 0 3.3400 1.4600 0.0000 C 0 0 0 0 0 0 3.9100 2.2900 0.0000 N 0 0 0 0 0 0 3.5700 3.1900 0.0000 C 0 0 0 0 0 0 4.3100 3.8300 0.0000 N 0 0 0 0 0 0 5.1800 3.2900 0.0000 C 0 0 0 0 0 0 4.9200 2.3000 0.0000 C 0 0 0 0 0 0 0.6700 2.5600 0.0000 O 0 0 0 0 0 0 -1.4300 2.1200 0.0000 O 0 0 0 0 0 0 -1.7200 -0.0300 0.0000 C 0 0 0 0 0 0 -2.5700 0.4700 0.0000 C 0 0 0 0 0 0 -2.5700 1.4900 0.0000 C 0 0 0 0 0 0 -3.4400 1.9900 0.0000 C 0 0 0 0 0 0 -4.3100 1.4900 0.0000 C 0 0 0 0 0 0 -4.3100 0.4700 0.0000 C 0 0 0 0 0 0 -3.4400 -0.0300 0.0000 C 0 0 0 0 0 0 -5.1800 1.9900 0.0000 F 0 0 0 0 0 0 -1.7200 -1.0500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 21 2 0 4 5 1 0 4 13 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 20 1 0 17 18 2 0 18 19 1 0 19 20 2 0 23 24 1 0 23 31 2 0 24 25 1 0 24 29 2 0 25 26 2 0 26 27 1 0 27 28 2 0 27 30 1 0 28 29 1 0 M END > (6118) L353930 > (6118) C23H19F2N3O3 > (6118) 423.419097900391 > (6118) > (6118) 77 > (6118) F > (6118) 6 > (6118) MyriaScreenII > (6118) http://myriascreen.com/ > (6118) C1(=C(C(=O)N(C1c1ccc(cc1)F)CCCn1cncc1)O)C(c1ccc(cc1)F)=O > (6118) 5-(4-fluorophenyl)-4-[(4-fluorophenyl)carbonyl]-3-hydroxy-1-(3-imidazolylpropy l)-3-pyrrolin-2-one > (6118) 6 > (6118) 4 > (6118) 6 > (6118) -4.95200490951538 > (6118) 3.6690936088562 > (6118) 3 > (6118) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 -0.0900 -0.9700 0.0000 N 0 0 0 0 0 0 -0.0900 -1.9800 0.0000 C 0 0 0 0 0 0 -0.9200 -2.5800 0.0000 C 0 0 0 0 0 0 -0.6100 -3.5400 0.0000 C 0 0 0 0 0 0 0.4100 -3.5400 0.0000 C 0 0 0 0 0 0 0.7200 -2.5800 0.0000 S 0 0 0 0 0 0 0.9100 -4.4100 0.0000 C 0 0 0 0 0 0 0.4100 -5.2900 0.0000 C 0 0 0 0 0 0 -0.6100 -5.2900 0.0000 C 0 0 0 0 0 0 -1.1200 -4.4100 0.0000 C 0 0 0 0 0 0 -1.8800 -2.2600 0.0000 C 0 0 0 0 0 0 -2.8500 -1.9400 0.0000 N 0 0 0 0 0 0 0.7800 -0.4700 0.0000 C 0 0 0 0 0 0 0.7700 0.5300 0.0000 C 0 0 0 0 0 0 -0.0900 1.0300 0.0000 C 0 0 0 0 0 0 -0.9600 0.5300 0.0000 C 0 0 0 0 0 0 -0.9600 -0.4700 0.0000 C 0 0 0 0 0 0 -1.8000 -0.9600 0.0000 C 0 0 0 0 0 0 -2.6700 -0.4800 0.0000 C 0 0 0 0 0 0 -2.6700 0.5200 0.0000 C 0 0 0 0 0 0 -1.8200 1.0300 0.0000 C 0 0 0 0 0 0 -1.8200 2.0300 0.0000 O 0 0 0 0 0 0 -0.0900 2.0400 0.0000 C 0 0 0 0 0 0 0.7300 2.6500 0.0000 S 0 0 0 0 0 0 0.4100 3.6100 0.0000 C 0 0 0 0 0 0 -0.6200 3.6000 0.0000 C 0 0 0 0 0 0 -0.9200 2.6400 0.0000 C 0 0 0 0 0 0 1.0000 4.4300 0.0000 C 0 0 0 0 0 0 1.9200 4.5200 0.0000 C 0 0 0 0 0 0 0.8000 5.2900 0.0000 C 0 0 0 0 0 0 1.6500 5.1400 0.0000 C 0 0 0 0 0 0 1.6400 1.0200 0.0000 C 0 0 0 0 0 0 2.5000 1.5200 0.0000 N 0 0 0 0 0 0 1.6400 -0.9700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 17 1 0 2 3 2 0 2 6 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 3 0 13 14 2 0 13 34 1 0 14 15 1 0 14 32 1 0 15 16 1 0 15 23 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 23 24 1 0 23 27 2 0 24 25 1 0 25 26 2 0 25 28 1 0 26 27 1 0 28 29 1 0 28 30 1 0 28 31 1 0 32 33 3 0 M END > (6119) L355461 > (6119) C27H28N4OS2 > (6119) 488.677673339844 > (6119) > (6119) 77 > (6119) G > (6119) 6 > (6119) MyriaScreenII > (6119) http://myriascreen.com/ > (6119) N1(c2c(c3CCCCc3s2)C#N)C(=C(C(c2sc(C(C)(C)C)cc2)C2=C1CCCC2=O)C#N)N > (6119) 2-{2-amino-4-[5-(tert-butyl)(2-thienyl)]-3-cyano-5-oxo-1,4,6,7,8-pentahydroqui nolyl}-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile > (6119) 5 > (6119) 3 > (6119) 1 > (6119) -6.22376537322998 > (6119) 6.64781761169434 > (6119) 1 > (6119) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 0.3500 0.1100 0.0000 N 0 0 0 0 0 0 0.3500 -0.8900 0.0000 C 0 0 0 0 0 0 1.1700 -1.4900 0.0000 C 0 0 0 0 0 0 0.8700 -2.4400 0.0000 C 0 0 0 0 0 0 -0.1400 -2.4400 0.0000 C 0 0 0 0 0 0 -0.4500 -1.4900 0.0000 S 0 0 0 0 0 0 -0.7700 -3.2300 0.0000 C 0 0 0 0 0 0 -0.5500 -4.2100 0.0000 C 0 0 0 0 0 0 0.3500 -4.6500 0.0000 C 0 0 0 0 0 0 1.2600 -4.2200 0.0000 C 0 0 0 0 0 0 1.5000 -3.2400 0.0000 C 0 0 0 0 0 0 2.1300 -1.1700 0.0000 C 0 0 0 0 0 0 3.0900 -0.8500 0.0000 N 0 0 0 0 0 0 1.2000 0.6100 0.0000 C 0 0 0 0 0 0 1.2000 1.6000 0.0000 C 0 0 0 0 0 0 0.3500 2.0900 0.0000 C 0 0 0 0 0 0 -0.5100 1.6000 0.0000 C 0 0 0 0 0 0 -0.5100 0.6100 0.0000 C 0 0 0 0 0 0 -1.3600 0.1200 0.0000 C 0 0 0 0 0 0 -2.2100 0.6000 0.0000 C 0 0 0 0 0 0 -2.2200 1.5900 0.0000 C 0 0 0 0 0 0 -1.3700 2.1000 0.0000 C 0 0 0 0 0 0 -1.3700 3.0800 0.0000 O 0 0 0 0 0 0 -2.9400 -0.1200 0.0000 C 0 0 0 0 0 0 -3.0900 1.1000 0.0000 C 0 0 0 0 0 0 0.3400 3.1000 0.0000 C 0 0 0 0 0 0 -0.4800 3.6900 0.0000 C 0 0 0 0 0 0 -0.1800 4.6400 0.0000 C 0 0 0 0 0 0 0.8400 4.6500 0.0000 C 0 0 0 0 0 0 1.1500 3.7000 0.0000 S 0 0 0 0 0 0 -1.4500 3.9600 0.0000 C 0 0 0 0 0 0 2.0600 2.0900 0.0000 C 0 0 0 0 0 0 2.9200 2.5800 0.0000 N 0 0 0 0 0 0 2.0600 0.1100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 18 1 0 2 3 2 0 2 6 1 0 3 4 1 0 3 12 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 3 0 14 15 2 0 14 34 1 0 15 16 1 0 15 32 1 0 16 17 1 0 16 26 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 24 1 0 20 25 1 0 21 22 1 0 22 23 2 0 26 27 2 0 26 30 1 0 27 28 1 0 27 31 1 0 28 29 2 0 29 30 1 0 32 33 3 0 M END > (6120) L355526 > (6120) C27H28N4OS2 > (6120) 488.677673339844 > (6120) > (6120) 77 > (6120) H > (6120) 6 > (6120) MyriaScreenII > (6120) http://myriascreen.com/ > (6120) N1(c2c(c3CCCCCc3s2)C#N)C(=C(C(c2c(ccs2)C)C2=C1CC(CC2=O)(C)C)C#N)N > (6120) 2-[2-amino-3-cyano-7,7-dimethyl-4-(3-methyl(2-thienyl))-5-oxo-1,4,6,7,8-pentah ydroquinolyl]-4,5,6,7,8-pentahydrocyclohepta[2,1-b]thiophene-3-carbonitrile > (6120) 5 > (6120) 3 > (6120) 1 > (6120) -6.19937324523926 > (6120) 6.56122350692749 > (6120) 1 > (6120) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 3.8000 -1.7400 0.0000 C 0 0 0 0 0 0 2.9500 -2.2400 0.0000 O 0 0 0 0 0 0 2.0900 -1.7400 0.0000 C 0 0 0 0 0 0 1.2300 -2.2400 0.0000 C 0 0 0 0 0 0 0.3700 -1.7400 0.0000 C 0 0 0 0 0 0 0.3700 -0.7500 0.0000 C 0 0 0 0 0 0 1.2300 -0.2600 0.0000 C 0 0 0 0 0 0 2.0900 -0.7500 0.0000 C 0 0 0 0 0 0 -0.5100 -0.2200 0.0000 C 0 0 0 0 0 0 -1.3900 -0.7200 0.0000 S 0 0 0 0 0 0 -2.2700 -0.2200 0.0000 C 0 0 0 0 0 0 -3.2200 -0.5200 0.0000 N 0 0 0 0 0 0 -3.8000 0.2700 0.0000 N 0 0 0 0 0 0 -3.2200 1.1000 0.0000 N 0 0 0 0 0 0 -2.2700 0.7700 0.0000 N 0 0 0 0 0 0 -1.4200 1.2600 0.0000 C 0 0 0 0 0 0 -0.5400 0.7700 0.0000 C 0 0 0 0 0 0 0.3200 1.2600 0.0000 C 0 0 0 0 0 0 0.3200 2.2900 0.0000 C 0 0 0 0 0 0 1.2000 2.7800 0.0000 C 0 0 0 0 0 0 1.2000 3.8100 0.0000 O 0 0 0 0 0 0 2.0600 2.2900 0.0000 O 0 0 0 0 0 0 2.9100 2.7800 0.0000 C 0 0 0 0 0 0 -0.5400 2.7800 0.0000 C 0 0 0 0 0 0 -1.4200 2.2900 0.0000 C 0 0 0 0 0 0 1.2300 -3.2300 0.0000 N 0 0 0 0 0 0 2.0500 -3.7900 0.0000 O 0 0 0 0 0 0 0.4000 -3.8100 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 26 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 25 2 0 17 18 2 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 20 22 1 0 22 23 1 0 24 25 1 0 26 27 2 0 26 28 1 0 M CHG 2 26 1 28 -1 M END > (6121) ST027647 > (6121) C17H15N5O5S > (6121) 401.402801513672 > (6121) > (6121) 77 > (6121) A > (6121) 7 > (6121) MyriaScreenII > (6121) http://myriascreen.com/ > (6121) COc1ccc(cc1[N+]([O-])=O)CSc1n(nnn1)c1ccc(C(=O)OC)cc1 > (6121) methyl 4-{5-[(4-methoxy-3-nitrophenyl)methylthio]-1,2,3,4-tetraazolyl}benzoate > (6121) 10 > (6121) 4 > (6121) 5 > (6121) -4.88423204421997 > (6121) 4.07232666015625 > (6121) 5 > (6121) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 3.7000 -3.5900 0.0000 C 0 0 0 0 0 0 3.9800 -2.6400 0.0000 C 0 0 0 0 0 0 3.2600 -1.9400 0.0000 C 0 0 0 0 0 0 2.3000 -2.1900 0.0000 C 0 0 0 0 0 0 2.0300 -3.1500 0.0000 C 0 0 0 0 0 0 2.7100 -3.8500 0.0000 C 0 0 0 0 0 0 1.6100 -1.4600 0.0000 N 0 0 0 0 0 0 0.6100 -1.6800 0.0000 N 0 0 0 0 0 0 0.1200 -0.7900 0.0000 N 0 0 0 0 0 0 0.8000 -0.1000 0.0000 C 0 0 0 0 0 0 0.5600 0.8900 0.0000 S 0 0 0 0 0 0 -0.3900 1.2100 0.0000 C 0 0 0 0 0 0 -0.6000 2.1600 0.0000 C 0 0 0 0 0 0 -1.5600 2.4800 0.0000 C 0 0 0 0 0 0 -2.2800 1.7800 0.0000 C 0 0 0 0 0 0 -2.0600 0.8000 0.0000 C 0 0 0 0 0 0 -1.1100 0.5100 0.0000 C 0 0 0 0 0 0 -3.2300 2.1000 0.0000 C 0 0 0 0 0 0 -3.9800 1.4600 0.0000 O 0 0 0 0 0 0 -3.4400 3.0900 0.0000 O 0 0 0 0 0 0 0.1400 2.8600 0.0000 N 0 0 0 0 0 0 -0.0900 3.8500 0.0000 O 0 0 0 0 0 0 1.1000 2.5800 0.0000 O 0 0 0 0 0 0 1.7100 -0.5100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 24 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 24 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 21 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 2 0 18 20 1 0 21 22 2 0 21 23 1 0 M CHG 2 21 1 23 -1 M END > (6122) ST027658 > (6122) C14H9N5O4S > (6122) 343.32275390625 > (6122) > (6122) 77 > (6122) B > (6122) 7 > (6122) MyriaScreenII > (6122) http://myriascreen.com/ > (6122) c1ccc(n2nc(nn2)Sc2c([N+]([O-])=O)cc(cc2)C(=O)O)cc1 > (6122) 3-nitro-4-(2-phenyl(1,2,3,4-tetraazol-5-ylthio))benzoic acid > (6122) 9 > (6122) 4 > (6122) 4 > (6122) -4.22015476226807 > (6122) 3.27100110054016 > (6122) 4 > (6122) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -5.1900 2.1000 0.0000 C 0 0 0 0 0 0 -4.3000 1.6300 0.0000 C 0 0 0 0 0 0 -3.4700 2.1900 0.0000 O 0 0 0 0 0 0 -2.5800 1.7300 0.0000 C 0 0 0 0 0 0 -1.7100 2.2400 0.0000 C 0 0 0 0 0 0 -0.8500 1.7300 0.0000 C 0 0 0 0 0 0 -0.8500 0.7100 0.0000 C 0 0 0 0 0 0 -1.7100 0.2600 0.0000 C 0 0 0 0 0 0 -2.5800 0.7600 0.0000 C 0 0 0 0 0 0 0.1000 0.4400 0.0000 N 0 0 0 0 0 0 0.6900 1.2200 0.0000 C 0 0 0 0 0 0 1.7100 1.2200 0.0000 S 0 0 0 0 0 0 2.2000 0.3400 0.0000 C 0 0 0 0 0 0 3.1800 0.3400 0.0000 C 0 0 0 0 0 0 3.7100 -0.4800 0.0000 C 0 0 0 0 0 0 4.6900 -0.4800 0.0000 C 0 0 0 0 0 0 5.1900 0.3400 0.0000 C 0 0 0 0 0 0 4.6900 1.2200 0.0000 C 0 0 0 0 0 0 3.6800 1.2200 0.0000 C 0 0 0 0 0 0 3.1800 2.1000 0.0000 Cl 0 0 0 0 0 0 3.2100 -1.4100 0.0000 N 0 0 0 0 0 0 3.7700 -2.2400 0.0000 O 0 0 0 0 0 0 2.2300 -1.4500 0.0000 O 0 0 0 0 0 0 0.1000 2.0500 0.0000 S 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 24 1 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 2 0 11 12 1 0 11 24 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 21 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 2 0 21 23 1 0 M CHG 2 21 1 23 -1 M END > (6123) ST027671 > (6123) C16H13ClN2O3S2 > (6123) 380.875610351563 > (6123) > (6123) 77 > (6123) C > (6123) 7 > (6123) MyriaScreenII > (6123) http://myriascreen.com/ > (6123) CCOc1cc2sc(SCc3c([N+]([O-])=O)cccc3Cl)nc2cc1 > (6123) 2-[(6-chloro-2-nitrophenyl)methylthio]-6-ethoxybenzothiazole > (6123) 5 > (6123) 4 > (6123) 5 > (6123) -5.30197858810425 > (6123) 5.62792110443115 > (6123) 3 > (6123) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 5.1600 1.5000 0.0000 C 0 0 0 0 0 0 4.2900 1.0000 0.0000 C 0 0 0 0 0 0 3.4300 1.5000 0.0000 C 0 0 0 0 0 0 2.5600 1.0000 0.0000 C 0 0 0 0 0 0 2.5600 -0.0200 0.0000 C 0 0 0 0 0 0 3.4300 -0.4900 0.0000 C 0 0 0 0 0 0 4.2900 -0.0200 0.0000 C 0 0 0 0 0 0 1.7000 -0.5200 0.0000 C 0 0 0 0 0 0 0.8300 -0.0200 0.0000 N 0 0 0 0 0 0 -0.0300 -0.5200 0.0000 C 0 0 0 0 0 0 -0.9000 -0.0200 0.0000 C 0 0 0 0 0 0 -1.7600 -0.5200 0.0000 S 0 0 0 0 0 0 -2.6300 -0.0200 0.0000 C 0 0 0 0 0 0 -2.6300 1.0000 0.0000 N 0 0 0 0 0 0 -3.5800 1.2800 0.0000 N 0 0 0 0 0 0 -4.1500 0.4900 0.0000 C 0 0 0 0 0 0 -5.1600 0.4900 0.0000 C 0 0 0 0 0 0 -3.5800 -0.3300 0.0000 S 0 0 0 0 0 0 -0.0300 -1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 19 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 M END > (6124) ST027685 > (6124) C13H15N3OS2 > (6124) 293.413726806641 > (6124) > (6124) 77 > (6124) D > (6124) 7 > (6124) MyriaScreenII > (6124) http://myriascreen.com/ > (6124) Cc1ccc(CNC(CSc2sc(nn2)C)=O)cc1 > (6124) 2-(5-methyl(1,3,4-thiadiazol-2-ylthio))-N-[(4-methylphenyl)methyl]acetamide > (6124) 4 > (6124) 4 > (6124) 4 > (6124) -4.38285493850708 > (6124) 3.8494598865509 > (6124) 1 > (6124) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.7900 2.1300 0.0000 C 0 0 0 0 0 0 1.3200 2.9900 0.0000 C 0 0 0 0 0 0 1.8300 3.8800 0.0000 F 0 0 0 0 0 0 2.2000 2.4900 0.0000 F 0 0 0 0 0 0 0.4400 3.5200 0.0000 F 0 0 0 0 0 0 -0.2000 2.1300 0.0000 C 0 0 0 0 0 0 -0.7000 1.2700 0.0000 C 0 0 0 0 0 0 -0.2000 0.4100 0.0000 C 0 0 0 0 0 0 0.7900 0.4100 0.0000 C 0 0 0 0 0 0 1.3000 1.2700 0.0000 C 0 0 0 0 0 0 1.3000 -0.4500 0.0000 N 0 0 0 0 0 0 0.7900 -1.3000 0.0000 C 0 0 0 0 0 0 1.3000 -2.1600 0.0000 C 0 0 0 0 0 0 0.7900 -3.0200 0.0000 C 0 0 0 0 0 0 -0.2000 -3.0200 0.0000 C 0 0 0 0 0 0 -0.7000 -2.1600 0.0000 C 0 0 0 0 0 0 -1.6900 -2.1600 0.0000 C 0 0 0 0 0 0 -2.2000 -3.0200 0.0000 C 0 0 0 0 0 0 -1.6900 -3.8800 0.0000 C 0 0 0 0 0 0 -0.7000 -3.8800 0.0000 C 0 0 0 0 0 0 1.3000 -3.8800 0.0000 O 0 0 0 0 0 0 -0.7300 2.9900 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 1 0 2 4 1 0 2 5 1 0 6 7 1 0 6 22 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 21 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (6125) ST027700 > (6125) C16H13ClF3NO > (6125) 327.733276367188 > (6125) > (6125) 77 > (6125) E > (6125) 7 > (6125) MyriaScreenII > (6125) http://myriascreen.com/ > (6125) c1(C(F)(F)F)c(ccc(c1)NCCC(=O)c1ccccc1)Cl > (6125) 3-{[4-chloro-3-(trifluoromethyl)phenyl]amino}-1-phenylpropan-1-one > (6125) 2 > (6125) 4 > (6125) 3 > (6125) -4.70243453979492 > (6125) 4.87416934967041 > (6125) 1 > (6125) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 5.6400 3.0200 0.0000 C 0 0 0 0 0 0 4.7700 3.5100 0.0000 C 0 0 0 0 0 0 3.9100 3.0200 0.0000 C 0 0 0 0 0 0 3.9100 2.0200 0.0000 N 0 0 0 0 0 0 4.7700 1.5300 0.0000 C 0 0 0 0 0 0 5.6400 2.0200 0.0000 C 0 0 0 0 0 0 3.0400 1.4900 0.0000 S 0 0 0 0 0 0 2.1800 1.0100 0.0000 C 0 0 0 0 0 0 2.1800 0.0000 0.0000 C 0 0 0 0 0 0 1.3100 -0.5200 0.0000 C 0 0 0 0 0 0 0.4500 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.5200 0.0000 C 0 0 0 0 0 0 -1.2800 0.0000 0.0000 C 0 0 0 0 0 0 -2.1800 -0.5200 0.0000 N 0 0 0 0 0 0 -3.0400 0.0000 0.0000 C 0 0 0 0 0 0 -3.9100 -0.5200 0.0000 C 0 0 0 0 0 0 -4.7700 -0.0500 0.0000 C 0 0 0 0 0 0 -5.6400 -0.5200 0.0000 C 0 0 0 0 0 0 -5.6400 -1.5300 0.0000 C 0 0 0 0 0 0 -4.7700 -2.0200 0.0000 C 0 0 0 0 0 0 -3.9100 -1.5300 0.0000 C 0 0 0 0 0 0 -4.7700 -3.0100 0.0000 S 0 0 0 0 0 0 -3.9200 -3.5100 0.0000 C 0 0 0 0 0 0 -4.7700 0.9400 0.0000 Cl 0 0 0 0 0 0 -3.0400 0.9600 0.0000 O 0 0 0 0 0 0 0.4500 1.0100 0.0000 C 0 0 0 0 0 0 1.3100 1.4900 0.0000 C 0 0 0 0 0 0 3.5500 0.6300 0.0000 O 0 0 0 0 0 0 2.5300 2.3500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 7 28 2 0 7 29 2 0 8 9 2 0 8 27 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 26 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 25 2 0 16 17 2 0 16 21 1 0 17 18 1 0 17 24 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 26 27 2 0 M END > (6126) ST027725 > (6126) C21H25ClN2O3S2 > (6126) 453.02587890625 > (6126) > (6126) 77 > (6126) F > (6126) 7 > (6126) MyriaScreenII > (6126) http://myriascreen.com/ > (6126) C1CCN(S(c2ccc(cc2)CCNC(c2c(ccc(c2)SC)Cl)=O)(=O)=O)CC1 > (6126) (2-chloro-5-methylthiophenyl)-N-{2-[4-(piperidylsulfonyl)phenyl]ethyl}carboxam ide > (6126) 5 > (6126) 4 > (6126) 4 > (6126) -5.71696424484253 > (6126) 5.76167106628418 > (6126) 3 > (6126) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 3.2700 1.4800 0.0000 C 0 0 0 0 0 0 3.2700 2.4500 0.0000 C 0 0 0 0 0 0 2.4100 2.9900 0.0000 C 0 0 0 0 0 0 1.5500 2.5100 0.0000 C 0 0 0 0 0 0 1.5500 1.4800 0.0000 C 0 0 0 0 0 0 2.4100 1.0000 0.0000 C 0 0 0 0 0 0 0.6800 2.9900 0.0000 N 0 0 0 0 0 0 -0.2100 2.5100 0.0000 C 0 0 0 0 0 0 -0.2100 1.4800 0.0000 C 0 0 0 0 0 0 -1.0800 1.0000 0.0000 S 0 0 0 0 0 0 -1.0800 0.0300 0.0000 C 0 0 0 0 0 0 -0.2100 -0.5100 0.0000 N 0 0 0 0 0 0 -0.4300 -1.4300 0.0000 N 0 0 0 0 0 0 -1.3600 -1.5400 0.0000 C 0 0 0 0 0 0 -1.8000 -2.4000 0.0000 C 0 0 0 0 0 0 -2.8000 -2.5100 0.0000 C 0 0 0 0 0 0 -3.2700 -3.3700 0.0000 C 0 0 0 0 0 0 -2.6900 -4.2400 0.0000 C 0 0 0 0 0 0 -1.6900 -4.1300 0.0000 C 0 0 0 0 0 0 -1.2600 -3.2600 0.0000 C 0 0 0 0 0 0 -3.1300 -5.1500 0.0000 O 0 0 0 0 0 0 -2.5200 -6.0100 0.0000 C 0 0 0 0 0 0 -1.8000 -0.6700 0.0000 N 0 0 0 0 0 0 -1.0800 2.9900 0.0000 O 0 0 0 0 0 0 0.6800 4.0100 0.0000 C 0 0 0 0 0 0 1.5500 4.5000 0.0000 C 0 0 0 0 0 0 1.5500 5.5300 0.0000 C 0 0 0 0 0 0 0.6800 6.0100 0.0000 C 0 0 0 0 0 0 -0.2100 5.5300 0.0000 C 0 0 0 0 0 0 -0.2100 4.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 7 25 1 0 8 9 1 0 8 24 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 23 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 23 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 25 26 1 0 25 30 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (6127) ST027729 > (6127) C23H32N4O2S > (6127) 428.598846435547 > (6127) > (6127) 77 > (6127) G > (6127) 7 > (6127) MyriaScreenII > (6127) http://myriascreen.com/ > (6127) C1CCC(N(C(CSc2nc(n[nH]2)c2ccc(cc2)OC)=O)C2CCCCC2)CC1 > (6127) N,N-dicyclohexyl-2-[3-(4-methoxyphenyl)(1H-1,2,4-triazol-5-ylthio)]acetamide > (6127) 6 > (6127) 3 > (6127) 5 > (6127) -5.84901237487793 > (6127) 6.4097466468811 > (6127) 2 > (6127) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.8700 0.7600 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7400 0.0000 C 0 0 0 0 0 0 0.8700 -1.2600 0.0000 C 0 0 0 0 0 0 1.7400 -0.7600 0.0000 C 0 0 0 0 0 0 1.7400 0.2600 0.0000 C 0 0 0 0 0 0 2.6100 -1.2600 0.0000 C 0 0 0 0 0 0 3.4800 -0.7400 0.0000 O 0 0 0 0 0 0 3.4800 0.2400 0.0000 C 0 0 0 0 0 0 2.6100 -2.2800 0.0000 O 0 0 0 0 0 0 -0.8700 0.7400 0.0000 S 0 0 0 0 0 0 -1.7400 0.2400 0.0000 C 0 0 0 0 0 0 -1.7400 -0.7400 0.0000 C 0 0 0 0 0 0 -2.6100 -1.2400 0.0000 C 0 0 0 0 0 0 -3.4800 -0.7200 0.0000 C 0 0 0 0 0 0 -3.4800 0.2200 0.0000 C 0 0 0 0 0 0 -2.6100 0.7400 0.0000 C 0 0 0 0 0 0 0.8700 1.7600 0.0000 N 0 0 0 0 0 0 0.0000 2.2600 0.0000 O 0 0 0 0 0 0 1.7400 2.2800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 10 2 0 8 9 1 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 2 0 18 20 1 0 M CHG 2 18 1 20 -1 M END > (6128) ST027750 > (6128) C14H17NO4S > (6128) 295.359313964844 > (6128) > (6128) 77 > (6128) H > (6128) 7 > (6128) MyriaScreenII > (6128) http://myriascreen.com/ > (6128) c1([N+]([O-])=O)c(SC2CCCCC2)ccc(c1)C(=O)OC > (6128) methyl 4-cyclohexylthio-3-nitrobenzoate > (6128) 5 > (6128) 4 > (6128) 4 > (6128) -4.83136987686157 > (6128) 5.32410907745361 > (6128) 4 > (6128) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.2500 0.8800 0.0000 C 0 0 0 0 0 0 0.2500 -0.0200 0.0000 C 0 0 0 0 0 0 1.2500 -0.0200 0.0000 N 0 0 0 0 0 0 1.7500 -0.8800 0.0000 C 0 0 0 0 0 0 2.7400 -0.8800 0.0000 C 0 0 0 0 0 0 3.2400 -1.7400 0.0000 C 0 0 0 0 0 0 4.2400 -1.7400 0.0000 C 0 0 0 0 0 0 4.7400 -2.6000 0.0000 C 0 0 0 0 0 0 4.2400 -3.4600 0.0000 C 0 0 0 0 0 0 3.2400 -3.4600 0.0000 C 0 0 0 0 0 0 2.7400 -2.6000 0.0000 C 0 0 0 0 0 0 -0.2500 -0.8800 0.0000 O 0 0 0 0 0 0 0.2500 1.7400 0.0000 O 0 0 0 0 0 0 -1.2400 0.8800 0.0000 N 0 0 0 0 0 0 -1.7400 1.7400 0.0000 C 0 0 0 0 0 0 -2.7400 1.7400 0.0000 C 0 0 0 0 0 0 -3.2400 2.6000 0.0000 C 0 0 0 0 0 0 -4.2400 2.6000 0.0000 C 0 0 0 0 0 0 -4.7400 1.7400 0.0000 C 0 0 0 0 0 0 -4.2400 0.8400 0.0000 C 0 0 0 0 0 0 -3.2400 0.8400 0.0000 C 0 0 0 0 0 0 -2.7400 3.4600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (6129) ST027756 > (6129) C17H21ClN2O2 > (6129) 320.818725585938 > (6129) > (6129) 77 > (6129) A > (6129) 8 > (6129) MyriaScreenII > (6129) http://myriascreen.com/ > (6129) C(C(=O)NCCC1=CCCCC1)(NCc1c(Cl)cccc1)=O > (6129) N-[(2-chlorophenyl)methyl]-N'-(2-cyclohex-1-enylethyl)ethane-1,2-diamide > (6129) 4 > (6129) 4 > (6129) 6 > (6129) -4.71730470657349 > (6129) 4.74737167358398 > (6129) 2 > (6129) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 2.1200 0.2500 0.0000 C 0 0 0 0 0 0 2.1200 -0.7400 0.0000 C 0 0 0 0 0 0 1.2600 -1.2400 0.0000 C 0 0 0 0 0 0 1.2600 -2.2600 0.0000 C 0 0 0 0 0 0 2.1200 -2.7500 0.0000 C 0 0 0 0 0 0 2.9900 -2.2600 0.0000 C 0 0 0 0 0 0 2.9900 -1.2600 0.0000 C 0 0 0 0 0 0 0.3800 -0.7400 0.0000 S 0 0 0 0 0 0 -0.4900 -1.2400 0.0000 C 0 0 0 0 0 0 -1.3500 -0.7400 0.0000 C 0 0 0 0 0 0 -1.3500 0.2500 0.0000 C 0 0 0 0 0 0 -2.2100 0.7400 0.0000 C 0 0 0 0 0 0 -3.0900 0.2500 0.0000 C 0 0 0 0 0 0 -3.0700 -0.7400 0.0000 C 0 0 0 0 0 0 -2.2100 -1.2400 0.0000 C 0 0 0 0 0 0 -3.9800 0.7200 0.0000 F 0 0 0 0 0 0 1.2600 0.7400 0.0000 O 0 0 0 0 0 0 2.9900 0.7400 0.0000 N 0 0 0 0 0 0 2.9900 1.7400 0.0000 C 0 0 0 0 0 0 1.9800 1.7400 0.0000 C 0 0 0 0 0 0 2.9900 2.7500 0.0000 C 0 0 0 0 0 0 3.9800 1.7400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 18 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 M END > (6130) ST027765 > (6130) C18H20FNOS > (6130) 317.427337646484 > (6130) > (6130) 77 > (6130) B > (6130) 8 > (6130) MyriaScreenII > (6130) http://myriascreen.com/ > (6130) C(c1c(SCc2ccc(cc2)F)cccc1)(NC(C)(C)C)=O > (6130) N-(tert-butyl){2-[(4-fluorophenyl)methylthio]phenyl}carboxamide > (6130) 2 > (6130) 3 > (6130) 3 > (6130) -5.24426174163818 > (6130) 6.14425754547119 > (6130) 1 > (6130) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 35 0 0 0 0 0 0 0 0999 V2000 -4.9900 2.1300 0.0000 C 0 0 0 0 0 0 -4.5000 2.9800 0.0000 N 0 0 0 0 0 0 -4.9900 3.8700 0.0000 C 0 0 0 0 0 0 -3.4800 2.9800 0.0000 S 0 0 0 0 0 0 -2.5000 2.9800 0.0000 C 0 0 0 0 0 0 -2.0000 3.8700 0.0000 C 0 0 0 0 0 0 -0.9900 3.8700 0.0000 C 0 0 0 0 0 0 -0.4900 2.9800 0.0000 C 0 0 0 0 0 0 0.5100 2.9800 0.0000 C 0 0 0 0 0 0 1.0100 3.8700 0.0000 O 0 0 0 0 0 0 1.0100 2.1300 0.0000 N 0 0 0 0 0 0 2.0000 2.1300 0.0000 C 0 0 0 0 0 0 2.4900 1.2800 0.0000 C 0 0 0 0 0 0 2.0000 0.3900 0.0000 N 0 0 0 0 0 0 2.4900 -0.4600 0.0000 C 0 0 0 0 0 0 3.4800 -0.4600 0.0000 C 0 0 0 0 0 0 3.9800 -1.3100 0.0000 C 0 0 0 0 0 0 3.4800 -2.2000 0.0000 C 0 0 0 0 0 0 3.9500 -3.0900 0.0000 C 0 0 0 0 0 0 3.0600 -3.5700 0.0000 F 0 0 0 0 0 0 4.8400 -2.6100 0.0000 F 0 0 0 0 0 0 4.4400 -3.9800 0.0000 F 0 0 0 0 0 0 2.4900 -2.2000 0.0000 C 0 0 0 0 0 0 2.0000 -1.3100 0.0000 C 0 0 0 0 0 0 4.0000 0.3900 0.0000 N 0 0 0 0 0 0 3.5300 1.2800 0.0000 O 0 0 0 0 0 0 4.9900 0.3900 0.0000 O 0 0 0 0 0 0 1.0400 0.3900 0.0000 C 0 0 0 0 0 0 0.5100 1.2800 0.0000 C 0 0 0 0 0 0 -0.9900 2.1300 0.0000 C 0 0 0 0 0 0 -1.9800 2.1300 0.0000 C 0 0 0 0 0 0 -3.4800 3.9800 0.0000 O 0 0 0 0 0 0 -3.4800 1.9800 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 32 2 0 4 33 2 0 5 6 2 0 5 31 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 30 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 29 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 28 1 0 15 16 2 0 15 24 1 0 16 17 1 0 16 25 1 0 17 18 2 0 18 19 1 0 18 23 1 0 19 20 1 0 19 21 1 0 19 22 1 0 23 24 2 0 25 26 2 0 25 27 1 0 28 29 1 0 30 31 2 0 M CHG 2 25 1 27 -1 M END > (6131) ST027770 > (6131) C20H21F3N4O5S > (6131) 486.471923828125 > (6131) > (6131) 77 > (6131) C > (6131) 8 > (6131) MyriaScreenII > (6131) http://myriascreen.com/ > (6131) CN(S(c1ccc(C(N2CCN(c3c([N+]([O-])=O)cc(C(F)(F)F)cc3)CC2)=O)cc1)(=O)=O)C > (6131) 4-[(dimethylamino)sulfonyl]phenyl 4-[2-nitro-4-(trifluoromethyl)phenyl]piperaz inyl ketone > (6131) 9 > (6131) 4 > (6131) 0 > (6131) -4.87550830841064 > (6131) 2.89645504951477 > (6131) 5 > (6131) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 3.1500 -5.3700 0.0000 C 0 0 0 0 0 0 3.1900 -4.4000 0.0000 C 0 0 0 0 0 0 2.3500 -3.8600 0.0000 C 0 0 0 0 0 0 2.3900 -2.8400 0.0000 C 0 0 0 0 0 0 1.5500 -2.3600 0.0000 C 0 0 0 0 0 0 0.6200 -2.8400 0.0000 O 0 0 0 0 0 0 1.5800 -1.3300 0.0000 N 0 0 0 0 0 0 0.7100 -0.7900 0.0000 C 0 0 0 0 0 0 0.7900 0.1800 0.0000 C 0 0 0 0 0 0 -0.0200 0.7800 0.0000 C 0 0 0 0 0 0 -0.9100 0.3600 0.0000 C 0 0 0 0 0 0 -1.0200 -0.6100 0.0000 C 0 0 0 0 0 0 -0.2200 -1.2100 0.0000 C 0 0 0 0 0 0 -1.5900 1.0800 0.0000 N 0 0 0 0 0 0 -1.0600 1.9900 0.0000 N 0 0 0 0 0 0 -1.5900 2.8300 0.0000 C 0 0 0 0 0 0 -1.1000 3.6800 0.0000 C 0 0 0 0 0 0 -1.6200 4.5200 0.0000 C 0 0 0 0 0 0 -2.6300 4.5200 0.0000 C 0 0 0 0 0 0 -3.0700 3.6800 0.0000 C 0 0 0 0 0 0 -2.6000 2.7700 0.0000 C 0 0 0 0 0 0 -3.1900 5.3700 0.0000 Cl 0 0 0 0 0 0 -0.1000 1.7500 0.0000 N 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 1 0 10 23 2 0 11 12 1 0 11 14 2 0 12 13 2 0 14 15 1 0 15 16 1 0 15 23 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (6132) ST027782 > (6132) C17H17ClN4O > (6132) 328.801025390625 > (6132) > (6132) 77 > (6132) D > (6132) 8 > (6132) MyriaScreenII > (6132) http://myriascreen.com/ > (6132) CCCCC(Nc1cc2nn(nc2cc1)c1ccc(cc1)Cl)=O > (6132) N-[2-(4-chlorophenyl)-2-hydrobenzotriazol-5-yl]pentanamide > (6132) 5 > (6132) 4 > (6132) 3 > (6132) -4.87340021133423 > (6132) 4.80340623855591 > (6132) 1 > (6132) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 3.0300 -2.0100 0.0000 C 0 0 0 0 0 0 3.0300 -1.0500 0.0000 C 0 0 0 0 0 0 2.1700 -0.5300 0.0000 C 0 0 0 0 0 0 1.3100 -1.0500 0.0000 C 0 0 0 0 0 0 1.3100 -2.0500 0.0000 C 0 0 0 0 0 0 2.1700 -2.5300 0.0000 C 0 0 0 0 0 0 0.4300 -0.5300 0.0000 O 0 0 0 0 0 0 0.4300 0.4700 0.0000 C 0 0 0 0 0 0 -0.4500 0.9900 0.0000 C 0 0 0 0 0 0 -0.4500 1.9800 0.0000 C 0 0 0 0 0 0 -1.3100 2.4700 0.0000 C 0 0 0 0 0 0 -2.1700 1.9800 0.0000 C 0 0 0 0 0 0 -2.1700 0.9900 0.0000 C 0 0 0 0 0 0 -1.3100 0.4700 0.0000 C 0 0 0 0 0 0 -3.0300 2.5300 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 M END > (6133) ST027783 > (6133) C13H11BrO > (6133) 263.133728027344 > (6133) > (6133) 77 > (6133) E > (6133) 8 > (6133) MyriaScreenII > (6133) http://myriascreen.com/ > (6133) c1ccc(OCc2ccc(cc2)Br)cc1 > (6133) [(4-bromophenyl)methoxy]benzene > (6133) 1 > (6133) 4 > (6133) 1 > (6133) -4.55758380889893 > (6133) 5.19741773605347 > (6133) 1 > (6133) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.2600 0.0000 S 0 0 0 0 0 0 0.0100 -0.7900 0.0000 N 0 0 0 0 0 0 0.8800 -0.2600 0.0000 N 0 0 0 0 0 0 1.7600 -0.7900 0.0000 C 0 0 0 0 0 0 1.7600 -1.7800 0.0000 O 0 0 0 0 0 0 2.6200 -0.3000 0.0000 C 0 0 0 0 0 0 3.4700 -0.7900 0.0000 C 0 0 0 0 0 0 4.3300 -0.2800 0.0000 C 0 0 0 0 0 0 4.3300 0.7100 0.0000 C 0 0 0 0 0 0 5.1700 1.2200 0.0000 C 0 0 0 0 0 0 6.0600 0.7400 0.0000 C 0 0 0 0 0 0 6.0600 -0.2600 0.0000 C 0 0 0 0 0 0 5.2100 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7500 0.2600 0.0000 C 0 0 0 0 0 0 -2.6100 -0.2300 0.0000 C 0 0 0 0 0 0 -3.4500 0.2600 0.0000 C 0 0 0 0 0 0 -3.4500 1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 1.7800 0.0000 N 0 0 0 0 0 0 -5.2000 1.2500 0.0000 C 0 0 0 0 0 0 -5.2000 0.2600 0.0000 O 0 0 0 0 0 0 -6.0600 1.7400 0.0000 C 0 0 0 0 0 0 -2.6100 1.7400 0.0000 C 0 0 0 0 0 0 -1.7500 1.2500 0.0000 C 0 0 0 0 0 0 -0.3400 0.6300 0.0000 O 0 0 0 0 0 0 -1.3700 -1.1500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 24 2 0 1 25 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 23 2 0 15 16 2 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 1 0 19 20 2 0 19 21 1 0 22 23 1 0 M END > (6134) ST027813 > (6134) C17H19N3O4S > (6134) 361.421691894531 > (6134) > (6134) 77 > (6134) F > (6134) 8 > (6134) MyriaScreenII > (6134) http://myriascreen.com/ > (6134) S(NNC(=O)CCc1ccccc1)(c1ccc(NC(=O)C)cc1)(=O)=O > (6134) N-({[4-(acetylamino)phenyl]sulfonyl}amino)-3-phenylpropanamide > (6134) 7 > (6134) 4 > (6134) 3 > (6134) -3.46070528030396 > (6134) 0.434263437986374 > (6134) 4 > (6134) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.2700 0.0000 N 0 0 0 0 0 0 -2.1600 -0.2200 0.0000 C 0 0 0 0 0 0 -3.0200 0.3000 0.0000 O 0 0 0 0 0 0 -2.1700 -1.2300 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7200 0.0000 C 0 0 0 0 0 0 -0.4500 -0.2300 0.0000 C 0 0 0 0 0 0 0.4500 0.2700 0.0000 C 0 0 0 0 0 0 1.3200 -0.2300 0.0000 N 0 0 0 0 0 0 1.3200 -1.2500 0.0000 C 0 0 0 0 0 0 0.4500 -1.7500 0.0000 O 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 2.1900 0.2700 0.0000 C 0 0 0 0 0 0 3.0500 -0.2300 0.0000 C 0 0 0 0 0 0 3.9200 0.2700 0.0000 C 0 0 0 0 0 0 3.9200 1.2500 0.0000 C 0 0 0 0 0 0 3.0500 1.7500 0.0000 C 0 0 0 0 0 0 2.1900 1.2500 0.0000 C 0 0 0 0 0 0 -1.2600 1.2900 0.0000 C 0 0 0 0 0 0 -0.4000 1.7700 0.0000 C 0 0 0 0 0 0 -0.3800 2.7800 0.0000 C 0 0 0 0 0 0 -1.2500 3.3000 0.0000 C 0 0 0 0 0 0 -2.1100 2.8100 0.0000 C 0 0 0 0 0 0 -2.1200 1.8100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 1 0 2 3 2 0 2 4 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (6135) ST027847 > (6135) C20H24N2O2 > (6135) 324.4228515625 > (6135) > (6135) 77 > (6135) G > (6135) 8 > (6135) MyriaScreenII > (6135) http://myriascreen.com/ > (6135) N(C(=O)CC)(CCN(C(=O)CC)c1ccccc1)c1ccccc1 > (6135) N-phenyl-N-[2-(N-phenylpropanoylamino)ethyl]propanamide > (6135) 4 > (6135) 4 > (6135) 5 > (6135) -4.68217325210571 > (6135) 3.37649583816528 > (6135) 2 > (6135) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.0800 -2.0600 0.0000 C 0 0 0 0 0 0 -3.0800 -2.3000 0.0000 N 0 0 0 0 0 0 -3.7600 -1.5700 0.0000 O 0 0 0 0 0 0 -3.3600 -3.2700 0.0000 O 0 0 0 0 0 0 -1.2900 -2.6900 0.0000 O 0 0 0 0 0 0 -0.4700 -2.1500 0.0000 C 0 0 0 0 0 0 0.4900 -2.3800 0.0000 C 0 0 0 0 0 0 1.1900 -1.6600 0.0000 N 0 0 0 0 0 0 0.9200 -0.6900 0.0000 C 0 0 0 0 0 0 1.6200 0.0200 0.0000 C 0 0 0 0 0 0 2.5900 -0.2600 0.0000 N 0 0 0 0 0 0 3.3000 0.4500 0.0000 C 0 0 0 0 0 0 3.0500 1.4200 0.0000 C 0 0 0 0 0 0 3.7600 2.1300 0.0000 C 0 0 0 0 0 0 3.5000 3.0800 0.0000 C 0 0 0 0 0 0 2.5300 3.3500 0.0000 C 0 0 0 0 0 0 1.8200 2.6600 0.0000 C 0 0 0 0 0 0 2.0800 1.7000 0.0000 C 0 0 0 0 0 0 2.8600 -1.2000 0.0000 C 0 0 0 0 0 0 2.1600 -1.9300 0.0000 C 0 0 0 0 0 0 0.7600 -3.3500 0.0000 O 0 0 0 0 0 0 -0.7600 -1.1800 0.0000 C 0 0 0 0 0 0 -1.7500 -1.1400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 23 2 0 2 3 1 0 2 4 2 0 5 6 1 0 6 7 1 0 6 22 2 0 7 8 1 0 7 21 2 0 8 9 1 0 8 20 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 19 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 22 23 1 0 M CHG 2 2 1 3 -1 M END > (6136) ST027848 > (6136) C16H17N3O4 > (6136) 315.328796386719 > (6136) > (6136) 77 > (6136) H > (6136) 8 > (6136) MyriaScreenII > (6136) http://myriascreen.com/ > (6136) c1([N+]([O-])=O)oc(C(N2CCN(CC2)Cc2ccccc2)=O)cc1 > (6136) 5-nitro(2-furyl) 4-benzylpiperazinyl ketone > (6136) 7 > (6136) 4 > (6136) 1 > (6136) -3.9469792842865 > (6136) 1.89404392242432 > (6136) 4 > (6136) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -1.0500 0.3000 0.0000 S 0 0 0 0 0 0 -1.9900 0.6700 0.0000 N 0 0 0 0 0 0 -2.7500 0.0100 0.0000 N 0 0 0 0 0 0 -3.7000 0.3400 0.0000 C 0 0 0 0 0 0 -3.8900 1.3300 0.0000 O 0 0 0 0 0 0 -4.4600 -0.3200 0.0000 O 0 0 0 0 0 0 -4.2800 -1.2900 0.0000 C 0 0 0 0 0 0 -0.1000 -0.0200 0.0000 C 0 0 0 0 0 0 0.0800 -1.0000 0.0000 C 0 0 0 0 0 0 1.0100 -1.3300 0.0000 C 0 0 0 0 0 0 1.7900 -0.6600 0.0000 C 0 0 0 0 0 0 2.7600 -0.9900 0.0000 N 0 0 0 0 0 0 3.5200 -0.3200 0.0000 C 0 0 0 0 0 0 4.4600 -0.6000 0.0000 O 0 0 0 0 0 0 3.2900 0.6600 0.0000 C 0 0 0 0 0 0 1.5900 0.2700 0.0000 C 0 0 0 0 0 0 0.6500 0.6100 0.0000 C 0 0 0 0 0 0 -1.3800 -0.6200 0.0000 O 0 0 0 0 0 0 -0.6800 1.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 18 2 0 1 19 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 2 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 1 0 13 14 2 0 13 15 1 0 16 17 1 0 M END > (6137) ST027929 > (6137) C10H13N3O5S > (6137) 287.296447753906 > (6137) > (6137) 77 > (6137) A > (6137) 9 > (6137) MyriaScreenII > (6137) http://myriascreen.com/ > (6137) S(NNC(=O)OC)(c1ccc(NC(=O)C)cc1)(=O)=O > (6137) N-(4-{[(methoxycarbonylamino)amino]sulfonyl}phenyl)acetamide > (6137) 8 > (6137) 4 > (6137) 2 > (6137) -2.47337532043457 > (6137) -1.23864221572876 > (6137) 5 > (6137) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -0.5100 -0.3900 0.0000 C 0 0 0 0 0 0 0.5000 -0.4100 0.0000 C 0 0 0 0 0 0 1.0000 0.4400 0.0000 C 0 0 0 0 0 0 2.0100 0.4300 0.0000 C 0 0 0 0 0 0 2.5000 -0.4400 0.0000 C 0 0 0 0 0 0 1.9800 -1.2900 0.0000 C 0 0 0 0 0 0 0.9900 -1.2800 0.0000 C 0 0 0 0 0 0 3.5100 -0.4600 0.0000 O 0 0 0 0 0 0 4.0400 0.3800 0.0000 C 0 0 0 0 0 0 2.5300 1.2900 0.0000 I 0 0 0 0 0 0 -1.0300 -1.2600 0.0000 N 0 0 0 0 0 0 -2.0200 -1.2600 0.0000 N 0 0 0 0 0 0 -2.5100 -0.4100 0.0000 C 0 0 0 0 0 0 -2.0200 0.4600 0.0000 O 0 0 0 0 0 0 -3.5300 -0.4100 0.0000 O 0 0 0 0 0 0 -4.0400 -1.2700 0.0000 C 0 0 0 0 0 0 -0.9900 0.4700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 17 2 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 M END > (6138) ST027930 > (6138) C10H11IN2O4 > (6138) 350.112884521484 > (6138) > (6138) 77 > (6138) B > (6138) 9 > (6138) MyriaScreenII > (6138) http://myriascreen.com/ > (6138) C(c1cc(I)c(cc1)OC)(NNC(=O)OC)=O > (6138) (3-iodo-4-methoxyphenyl)-N-(methoxycarbonylamino)carboxamide > (6138) 6 > (6138) 4 > (6138) 4 > (6138) -3.33642625808716 > (6138) 1.42051088809967 > (6138) 4 > (6138) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 22 0 0 0 0 0 0 0 0999 V2000 3.9500 0.4200 0.0000 C 0 0 0 0 0 0 3.4500 1.2800 0.0000 C 0 0 0 0 0 0 2.5700 0.7900 0.0000 F 0 0 0 0 0 0 4.3200 1.7900 0.0000 F 0 0 0 0 0 0 2.9400 2.1500 0.0000 F 0 0 0 0 0 0 3.4500 -0.4300 0.0000 N 0 0 0 0 0 0 2.4400 -0.4300 0.0000 N 0 0 0 0 0 0 1.9300 -1.2800 0.0000 C 0 0 0 0 0 0 0.9200 -1.2800 0.0000 C 0 0 0 0 0 0 0.4200 -0.4300 0.0000 C 0 0 0 0 0 0 -0.5700 -0.4100 0.0000 C 0 0 0 0 0 0 -1.0800 -1.2600 0.0000 C 0 0 0 0 0 0 -2.1100 -1.2100 0.0000 N 0 0 0 0 0 0 -2.5500 -0.3000 0.0000 C 0 0 0 0 0 0 -1.9900 0.5200 0.0000 O 0 0 0 0 0 0 -3.5500 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9700 0.6500 0.0000 C 0 0 0 0 0 0 -4.9500 0.7100 0.0000 C 0 0 0 0 0 0 -0.6000 -2.1300 0.0000 C 0 0 0 0 0 0 0.3800 -2.1500 0.0000 C 0 0 0 0 0 0 2.4300 -2.1500 0.0000 O 0 0 0 0 0 0 4.9500 0.4200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 2 0 2 3 1 0 2 4 1 0 2 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 21 2 0 9 10 1 0 9 20 2 0 10 11 2 0 11 12 1 0 12 13 1 0 12 19 2 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 M END > (6139) ST027935 > (6139) C13H14F3N3O3 > (6139) 317.267791748047 > (6139) > (6139) 77 > (6139) C > (6139) 9 > (6139) MyriaScreenII > (6139) http://myriascreen.com/ > (6139) C(C(F)(F)F)(NNC(c1ccc(NC(=O)CCC)cc1)=O)=O > (6139) N-{4-[N-(2,2,2-trifluoroacetylamino)carbamoyl]phenyl}butanamide > (6139) 6 > (6139) 4 > (6139) 3 > (6139) -3.0034863948822 > (6139) 0.399608969688416 > (6139) 3 > (6139) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8600 -0.5100 0.0000 C 0 0 0 0 0 0 0.0000 -1.0100 0.0000 N 0 0 0 0 0 0 0.8600 -0.5100 0.0000 C 0 0 0 0 0 0 1.7500 -1.0100 0.0000 C 0 0 0 0 0 0 1.7600 -1.9900 0.0000 C 0 0 0 0 0 0 0.9100 -2.5000 0.0000 O 0 0 0 0 0 0 2.6200 -2.4500 0.0000 O 0 0 0 0 0 0 3.4600 -1.9300 0.0000 C 0 0 0 0 0 0 2.6100 -0.5100 0.0000 C 0 0 0 0 0 0 2.6100 0.4900 0.0000 C 0 0 0 0 0 0 1.7500 0.9900 0.0000 C 0 0 0 0 0 0 0.8600 0.4900 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -2.5900 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5100 0.0000 C 0 0 0 0 0 0 -4.3400 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -2.5900 0.4900 0.0000 C 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8400 0.5000 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 21 2 0 2 3 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 9 2 0 5 6 2 0 5 7 1 0 7 8 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 1 0 13 20 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (6140) ST027965 > (6140) C16H16N2O2S > (6140) 300.381317138672 > (6140) > (6140) 77 > (6140) D > (6140) 9 > (6140) MyriaScreenII > (6140) http://myriascreen.com/ > (6140) C(Nc1c(C(=O)OC)cccc1)(N(c1ccccc1)C)=S > (6140) methyl 2-{[(methylphenylamino)thioxomethyl]amino}benzoate > (6140) 4 > (6140) 4 > (6140) 2 > (6140) -4.48539781570435 > (6140) 3.80939173698425 > (6140) 2 > (6140) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -1.3100 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 N 0 0 0 0 0 0 -3.0400 -1.2500 0.0000 N 0 0 0 0 0 0 -3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0400 -0.2600 0.0000 C 0 0 0 0 0 0 -0.4400 -1.7500 0.0000 N 0 0 0 0 0 0 0.4400 -1.2500 0.0000 C 0 0 0 0 0 0 1.3100 -1.7500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 3.0400 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 O 0 0 0 0 0 0 3.0400 1.2500 0.0000 O 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 1.3100 0.2500 0.0000 C 0 0 0 0 0 0 0.4400 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3100 -0.2500 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 17 2 0 2 3 1 0 3 4 1 0 3 5 1 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 2 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 11 13 1 0 13 14 1 0 15 16 1 0 M END > (6141) ST027976 > (6141) C11H15N3O2S > (6141) 253.325119018555 > (6141) > (6141) 77 > (6141) E > (6141) 9 > (6141) MyriaScreenII > (6141) http://myriascreen.com/ > (6141) C(NN(C)C)(Nc1ccc(C(=O)OC)cc1)=S > (6141) methyl 4-({[(dimethylamino)amino]thioxomethyl}amino)benzoate > (6141) 5 > (6141) 4 > (6141) 1 > (6141) -3.44516730308533 > (6141) 1.69130778312683 > (6141) 2 > (6141) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 28 0 0 0 0 0 0 0 0999 V2000 -3.0200 -0.0100 0.0000 C 0 0 0 0 0 0 -3.0200 0.9800 0.0000 N 0 0 0 0 0 0 -2.2000 1.5500 0.0000 O 0 0 0 0 0 0 -3.8400 1.5400 0.0000 O 0 0 0 0 0 0 -3.8800 -0.5100 0.0000 C 0 0 0 0 0 0 -3.8800 -1.5100 0.0000 C 0 0 0 0 0 0 -4.7500 -2.0100 0.0000 N 0 0 0 0 0 0 -5.6600 -1.5900 0.0000 O 0 0 0 0 0 0 -4.8200 -3.0000 0.0000 O 0 0 0 0 0 0 -3.0200 -2.0100 0.0000 C 0 0 0 0 0 0 -2.1500 -1.5100 0.0000 C 0 0 0 0 0 0 -2.1500 -0.5100 0.0000 C 0 0 0 0 0 0 -1.2900 -0.0100 0.0000 N 0 0 0 0 0 0 -0.4200 -0.5100 0.0000 N 0 0 0 0 0 0 0.4400 -0.0100 0.0000 C 0 0 0 0 0 0 1.3100 -0.5100 0.0000 N 0 0 0 0 0 0 2.2000 -0.0100 0.0000 C 0 0 0 0 0 0 3.0600 -0.5100 0.0000 C 0 0 0 0 0 0 3.9300 -0.0100 0.0000 C 0 0 0 0 0 0 3.9300 1.0000 0.0000 C 0 0 0 0 0 0 4.7900 1.5000 0.0000 C 0 0 0 0 0 0 5.6600 1.0000 0.0000 O 0 0 0 0 0 0 4.7900 2.5000 0.0000 O 0 0 0 0 0 0 3.9300 3.0000 0.0000 C 0 0 0 0 0 0 3.0600 1.5000 0.0000 C 0 0 0 0 0 0 2.2000 1.0000 0.0000 C 0 0 0 0 0 0 0.4400 1.0000 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 12 1 0 2 3 1 0 2 4 2 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 7 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 27 2 0 16 17 1 0 17 18 1 0 17 26 2 0 18 19 2 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 2 0 21 23 1 0 23 24 1 0 25 26 1 0 M CHG 4 2 1 3 -1 7 1 8 -1 M END > (6142) ST027978 > (6142) C15H13N5O6S > (6142) 391.364318847656 > (6142) > (6142) 77 > (6142) F > (6142) 9 > (6142) MyriaScreenII > (6142) http://myriascreen.com/ > (6142) c1([N+]([O-])=O)cc([N+]([O-])=O)ccc1NNC(Nc1ccc(C(=O)OC)cc1)=S > (6142) methyl 4-({[2-(2,4-dinitrophenyl)hydrazino]thioxomethyl}amino)benzoate > (6142) 11 > (6142) 4 > (6142) 2 > (6142) -4.04890489578247 > (6142) 2.66323280334473 > (6142) 6 > (6142) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.3500 -0.6600 0.0000 C 0 0 0 0 0 0 1.2200 -1.1600 0.0000 N 0 0 0 0 0 0 2.1100 -0.6600 0.0000 C 0 0 0 0 0 0 2.1100 0.3500 0.0000 C 0 0 0 0 0 0 2.9800 0.8500 0.0000 C 0 0 0 0 0 0 2.9800 1.8400 0.0000 C 0 0 0 0 0 0 3.8400 2.3300 0.0000 O 0 0 0 0 0 0 2.1100 2.3200 0.0000 O 0 0 0 0 0 0 1.2500 1.8100 0.0000 C 0 0 0 0 0 0 3.8400 0.3500 0.0000 C 0 0 0 0 0 0 3.8400 -0.6600 0.0000 C 0 0 0 0 0 0 2.9800 -1.1600 0.0000 C 0 0 0 0 0 0 0.3500 0.3500 0.0000 S 0 0 0 0 0 0 -0.5100 -1.1600 0.0000 N 0 0 0 0 0 0 -1.3800 -0.6600 0.0000 C 0 0 0 0 0 0 -2.2500 -1.1500 0.0000 C 0 0 0 0 0 0 -3.1500 -0.7400 0.0000 O 0 0 0 0 0 0 -3.8400 -1.4800 0.0000 C 0 0 0 0 0 0 -3.3400 -2.3300 0.0000 C 0 0 0 0 0 0 -2.3800 -2.1500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 1 0 3 4 2 0 3 12 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 6 8 1 0 8 9 1 0 10 11 1 0 11 12 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (6143) ST028004 > (6143) C14H14N2O3S > (6143) 290.342834472656 > (6143) > (6143) 77 > (6143) G > (6143) 9 > (6143) MyriaScreenII > (6143) http://myriascreen.com/ > (6143) C(Nc1cc(C(=O)OC)ccc1)(=S)NCc1occc1 > (6143) methyl 3-({[(2-furylmethyl)amino]thioxomethyl}amino)benzoate > (6143) 5 > (6143) 4 > (6143) 4 > (6143) -4.16872072219849 > (6143) 3.50993323326111 > (6143) 3 > (6143) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.8600 -1.2400 0.0000 C 0 0 0 0 0 0 1.7200 -1.7400 0.0000 N 0 0 0 0 0 0 2.6100 -1.2400 0.0000 C 0 0 0 0 0 0 2.6100 -0.2400 0.0000 C 0 0 0 0 0 0 3.4700 0.2600 0.0000 C 0 0 0 0 0 0 3.4700 1.2500 0.0000 C 0 0 0 0 0 0 4.3400 1.7400 0.0000 O 0 0 0 0 0 0 2.6100 1.7300 0.0000 O 0 0 0 0 0 0 1.7600 1.2200 0.0000 C 0 0 0 0 0 0 4.3400 -0.2400 0.0000 C 0 0 0 0 0 0 4.3400 -1.2400 0.0000 C 0 0 0 0 0 0 3.4700 -1.7400 0.0000 C 0 0 0 0 0 0 0.8600 -0.2400 0.0000 S 0 0 0 0 0 0 -0.0100 -1.7400 0.0000 N 0 0 0 0 0 0 -0.8700 -1.2400 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7400 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2400 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7400 0.0000 C 0 0 0 0 0 0 -4.3400 -1.2400 0.0000 C 0 0 0 0 0 0 -4.3400 -0.2300 0.0000 C 0 0 0 0 0 0 -3.4600 0.2700 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 1 0 3 4 2 0 3 12 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 6 8 1 0 8 9 1 0 10 11 1 0 11 12 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (6144) ST028009 > (6144) C17H22N2O2S > (6144) 318.439971923828 > (6144) > (6144) 77 > (6144) H > (6144) 9 > (6144) MyriaScreenII > (6144) http://myriascreen.com/ > (6144) C(Nc1cc(C(=O)OC)ccc1)(=S)NCCC1=CCCCC1 > (6144) methyl 3-({[(2-cyclohex-1-enylethyl)amino]thioxomethyl}amino)benzoate > (6144) 4 > (6144) 4 > (6144) 5 > (6144) -4.94217014312744 > (6144) 5.3429274559021 > (6144) 2 > (6144) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.2400 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 -1.7200 0.2500 0.0000 C 0 0 0 0 0 0 -1.7200 1.2400 0.0000 C 0 0 0 0 0 0 -2.5900 1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2600 0.0000 C 0 0 0 0 0 0 -4.3100 1.7700 0.0000 F 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2500 0.0000 C 0 0 0 0 0 0 -0.0100 -1.7500 0.0000 N 0 0 0 0 0 0 0.8600 -1.2400 0.0000 C 0 0 0 0 0 0 1.7200 -1.7500 0.0000 C 0 0 0 0 0 0 2.5900 -1.2400 0.0000 C 0 0 0 0 0 0 2.5900 -0.2500 0.0000 C 0 0 0 0 0 0 3.4500 0.2300 0.0000 C 0 0 0 0 0 0 4.3100 -0.2700 0.0000 O 0 0 0 0 0 0 3.4500 1.2300 0.0000 O 0 0 0 0 0 0 2.5600 1.7300 0.0000 C 0 0 0 0 0 0 1.7200 0.2600 0.0000 C 0 0 0 0 0 0 0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7700 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 21 2 0 2 3 1 0 3 4 1 0 3 9 2 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 11 20 2 0 12 13 2 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 15 17 1 0 17 18 1 0 19 20 1 0 M END > (6145) ST028042 > (6145) C15H13FN2O2S > (6145) 304.344909667969 > (6145) > (6145) 77 > (6145) A > (6145) 10 > (6145) MyriaScreenII > (6145) http://myriascreen.com/ > (6145) C(Nc1ccc(F)cc1)(Nc1ccc(C(=O)OC)cc1)=S > (6145) methyl 4-({[(4-fluorophenyl)amino]thioxomethyl}amino)benzoate > (6145) 4 > (6145) 4 > (6145) 1 > (6145) -4.31742811203003 > (6145) 3.83898973464966 > (6145) 2 > (6145) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.4300 0.5200 0.0000 C 0 0 0 0 0 0 0.4300 -0.4800 0.0000 O 0 0 0 0 0 0 -0.4600 -0.9700 0.0000 C 0 0 0 0 0 0 -0.4700 -1.9500 0.0000 C 0 0 0 0 0 0 -1.3700 -2.4300 0.0000 N 0 0 0 0 0 0 -1.3800 -3.4200 0.0000 C 0 0 0 0 0 0 -2.2700 -3.9100 0.0000 O 0 0 0 0 0 0 -0.5400 -3.9500 0.0000 O 0 0 0 0 0 0 0.3500 -3.4700 0.0000 C 0 0 0 0 0 0 1.1800 -4.0000 0.0000 C 0 0 0 0 0 0 2.0800 -3.5100 0.0000 C 0 0 0 0 0 0 2.0900 -2.5300 0.0000 C 0 0 0 0 0 0 1.2500 -2.0000 0.0000 C 0 0 0 0 0 0 0.3600 -2.4800 0.0000 C 0 0 0 0 0 0 1.2600 1.0500 0.0000 O 0 0 0 0 0 0 -0.4600 1.0100 0.0000 N 0 0 0 0 0 0 -0.5000 2.0100 0.0000 C 0 0 0 0 0 0 -1.3700 2.4800 0.0000 C 0 0 0 0 0 0 -1.4100 3.4800 0.0000 C 0 0 0 0 0 0 -0.5500 4.0000 0.0000 C 0 0 0 0 0 0 0.3200 3.5300 0.0000 C 0 0 0 0 0 0 0.3600 2.5200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 16 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (6146) ST028053 > (6146) C16H16N2O4 > (6146) 300.314117431641 > (6146) > (6146) 77 > (6146) B > (6146) 10 > (6146) MyriaScreenII > (6146) http://myriascreen.com/ > (6146) C(Nc1ccccc1)(=O)OCCNC(Oc1ccccc1)=O > (6146) N-phenyl[2-(phenoxycarbonylamino)ethoxy]carboxamide > (6146) 6 > (6146) 4 > (6146) 5 > (6146) -4.19160604476929 > (6146) 3.25238060951233 > (6146) 4 > (6146) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.8900 0.0200 0.0000 C 0 0 0 0 0 0 -1.7400 0.5200 0.0000 C 0 0 0 0 0 0 -2.6000 0.0200 0.0000 O 0 0 0 0 0 0 -3.4600 0.5200 0.0000 C 0 0 0 0 0 0 -1.7400 1.5200 0.0000 O 0 0 0 0 0 0 -0.8900 -0.9800 0.0000 O 0 0 0 0 0 0 0.0000 0.5200 0.0000 N 0 0 0 0 0 0 0.8600 -0.0200 0.0000 C 0 0 0 0 0 0 0.8600 -1.0200 0.0000 C 0 0 0 0 0 0 1.7400 -1.5200 0.0000 C 0 0 0 0 0 0 2.6000 -1.0200 0.0000 C 0 0 0 0 0 0 2.6000 -0.0200 0.0000 C 0 0 0 0 0 0 1.7400 0.4800 0.0000 C 0 0 0 0 0 0 3.4600 -1.5200 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 7 1 0 2 3 1 0 2 5 2 0 3 4 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 M END > (6147) ST028075 > (6147) C9H8ClNO3 > (6147) 213.620162963867 > (6147) > (6147) 77 > (6147) C > (6147) 10 > (6147) MyriaScreenII > (6147) http://myriascreen.com/ > (6147) C(C(=O)OC)(Nc1ccc(cc1)Cl)=O > (6147) methyl [N-(4-chlorophenyl)carbamoyl]formate > (6147) 4 > (6147) 4 > (6147) 2 > (6147) -3.10394287109375 > (6147) 1.35563445091248 > (6147) 3 > (6147) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -3.9200 0.5200 0.0000 C 0 0 0 0 0 0 -3.0600 0.0200 0.0000 N 0 0 0 0 0 0 -2.2000 0.5200 0.0000 C 0 0 0 0 0 0 -1.3400 0.0200 0.0000 C 0 0 0 0 0 0 -1.3400 -0.9800 0.0000 O 0 0 0 0 0 0 -0.4500 0.5200 0.0000 N 0 0 0 0 0 0 0.4000 -0.0300 0.0000 C 0 0 0 0 0 0 1.2900 0.4800 0.0000 C 0 0 0 0 0 0 2.1500 -0.0300 0.0000 C 0 0 0 0 0 0 2.1500 -1.0200 0.0000 C 0 0 0 0 0 0 1.2900 -1.5200 0.0000 C 0 0 0 0 0 0 0.4000 -1.0200 0.0000 C 0 0 0 0 0 0 3.0100 0.4800 0.0000 N 0 0 0 0 0 0 3.0100 1.4700 0.0000 O 0 0 0 0 0 0 3.9200 0.0600 0.0000 O 0 0 0 0 0 0 -2.2000 1.5200 0.0000 O 0 0 0 0 0 0 -3.0600 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 16 2 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 13 14 2 0 13 15 1 0 M CHG 2 13 1 15 -1 M END > (6148) ST028077 > (6148) C10H11N3O4 > (6148) 237.21516418457 > (6148) > (6148) 77 > (6148) D > (6148) 10 > (6148) MyriaScreenII > (6148) http://myriascreen.com/ > (6148) CN(C(C(Nc1cc([N+]([O-])=O)ccc1)=O)=O)C > (6148) N',N'-dimethyl-N-(3-nitrophenyl)ethane-1,2-diamide > (6148) 7 > (6148) 4 > (6148) 1 > (6148) -3.13447237014771 > (6148) 0.97761607170105 > (6148) 4 > (6148) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 2.1700 -0.2600 0.0000 C 0 0 0 0 0 0 1.3100 0.2600 0.0000 O 0 0 0 0 0 0 0.4400 -0.2600 0.0000 C 0 0 0 0 0 0 -0.4200 0.2600 0.0000 C 0 0 0 0 0 0 -1.2800 -0.2600 0.0000 N 0 0 0 0 0 0 -2.1500 0.2600 0.0000 C 0 0 0 0 0 0 -2.1500 1.2400 0.0000 O 0 0 0 0 0 0 -3.0100 -0.2600 0.0000 N 0 0 0 0 0 0 -3.9000 0.2600 0.0000 C 0 0 0 0 0 0 -4.7600 -0.2600 0.0000 C 0 0 0 0 0 0 -5.6200 0.2600 0.0000 C 0 0 0 0 0 0 -5.6200 1.2400 0.0000 C 0 0 0 0 0 0 -4.7600 1.7600 0.0000 C 0 0 0 0 0 0 -3.9000 1.2400 0.0000 C 0 0 0 0 0 0 2.1700 -1.2400 0.0000 O 0 0 0 0 0 0 3.0300 0.2600 0.0000 N 0 0 0 0 0 0 3.9000 -0.2600 0.0000 C 0 0 0 0 0 0 4.7600 0.2600 0.0000 C 0 0 0 0 0 0 4.7600 1.2400 0.0000 C 0 0 0 0 0 0 5.6200 -0.2600 0.0000 C 0 0 0 0 0 0 5.6200 -1.2400 0.0000 C 0 0 0 0 0 0 4.7600 -1.7600 0.0000 C 0 0 0 0 0 0 3.9000 -1.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 16 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 1 0 17 18 2 0 17 23 1 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (6149) ST028079 > (6149) C17H19N3O3 > (6149) 313.356292724609 > (6149) > (6149) 77 > (6149) E > (6149) 10 > (6149) MyriaScreenII > (6149) http://myriascreen.com/ > (6149) C(Nc1c(C)cccc1)(=O)OCCNC(Nc1ccccc1)=O > (6149) N-(2-methylphenyl){2-[(phenylamino)carbonylamino]ethoxy}carboxamide > (6149) 6 > (6149) 4 > (6149) 4 > (6149) -4.42658662796021 > (6149) 3.94090509414673 > (6149) 3 > (6149) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.4100 6.0600 0.0000 C 0 0 0 0 0 0 -1.2900 5.5300 0.0000 C 0 0 0 0 0 0 -1.2900 4.5500 0.0000 C 0 0 0 0 0 0 -0.4100 4.0200 0.0000 C 0 0 0 0 0 0 0.4300 4.5500 0.0000 C 0 0 0 0 0 0 0.4300 5.5300 0.0000 C 0 0 0 0 0 0 -0.4100 3.0100 0.0000 C 0 0 0 0 0 0 -1.2900 2.5100 0.0000 C 0 0 0 0 0 0 -1.2900 1.5000 0.0000 N 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0100 0.0000 C 0 0 0 0 0 0 -1.2900 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2900 -1.4800 0.0000 C 0 0 0 0 0 0 -0.4300 -1.9800 0.0000 C 0 0 0 0 0 0 -0.4300 -3.0300 0.0000 C 0 0 0 0 0 0 0.4300 -3.5300 0.0000 S 0 0 0 0 0 0 0.4300 -4.5200 0.0000 C 0 0 0 0 0 0 -0.3300 -5.1700 0.0000 C 0 0 0 0 0 0 0.1000 -6.0600 0.0000 N 0 0 0 0 0 0 1.1000 -5.9600 0.0000 N 0 0 0 0 0 0 1.2900 -5.0200 0.0000 N 0 0 0 0 0 0 0.4300 -1.4800 0.0000 C 0 0 0 0 0 0 0.4300 -0.4900 0.0000 C 0 0 0 0 0 0 0.4300 1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 24 2 0 11 12 2 0 11 23 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 22 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 20 21 1 0 22 23 2 0 M END > (6150) ST028081 > (6150) C18H18N4OS > (6150) 338.433288574219 > (6150) > (6150) 77 > (6150) F > (6150) 10 > (6150) MyriaScreenII > (6150) http://myriascreen.com/ > (6150) c1ccc(CCNC(c2ccc(CSc3[nH]nnc3)cc2)=O)cc1 > (6150) N-(2-phenylethyl)[4-(1H-1,2,3-triazol-5-ylthiomethyl)phenyl]carboxamide > (6150) 5 > (6150) 4 > (6150) 4 > (6150) -4.70442056655884 > (6150) 4.41055297851563 > (6150) 1 > (6150) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 1.6300 4.7500 0.0000 C 0 0 0 0 0 0 2.5100 4.2500 0.0000 C 0 0 0 0 0 0 2.5200 3.2500 0.0000 C 0 0 0 0 0 0 1.6600 2.7400 0.0000 C 0 0 0 0 0 0 0.7900 3.2200 0.0000 C 0 0 0 0 0 0 0.7800 4.2200 0.0000 C 0 0 0 0 0 0 1.6700 1.7400 0.0000 N 0 0 0 0 0 0 2.5400 1.2400 0.0000 C 0 0 0 0 0 0 2.5500 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -0.2600 0.0000 N 0 0 0 0 0 0 1.6800 -1.2400 0.0000 C 0 0 0 0 0 0 0.8900 -1.7000 0.0000 C 0 0 0 0 0 0 0.8900 -2.6300 0.0000 O 0 0 0 0 0 0 0.0900 -1.1700 0.0000 N 0 0 0 0 0 0 -0.7800 -1.6900 0.0000 C 0 0 0 0 0 0 -0.7800 -2.7100 0.0000 C 0 0 0 0 0 0 -1.6700 -3.2200 0.0000 C 0 0 0 0 0 0 -2.5500 -2.7100 0.0000 C 0 0 0 0 0 0 -2.5500 -1.6900 0.0000 C 0 0 0 0 0 0 -1.6700 -1.1700 0.0000 C 0 0 0 0 0 0 -1.6700 -4.2400 0.0000 C 0 0 0 0 0 0 -0.7800 -4.7500 0.0000 C 0 0 0 0 0 0 0.1100 -4.2200 0.0000 C 0 0 0 0 0 0 0.1100 -3.2200 0.0000 C 0 0 0 0 0 0 0.8400 0.2300 0.0000 C 0 0 0 0 0 0 0.8200 1.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 26 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 25 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 24 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 21 22 2 0 22 23 1 0 23 24 2 0 25 26 1 0 M END > (6151) ST028171 > (6151) C22H23N3O > (6151) 345.444244384766 > (6151) > (6151) 77 > (6151) G > (6151) 10 > (6151) MyriaScreenII > (6151) http://myriascreen.com/ > (6151) c1ccc(N2CCN(CC(Nc3c4c(cccc4)ccc3)=O)CC2)cc1 > (6151) N-naphthyl-2-(4-phenylpiperazinyl)acetamide > (6151) 4 > (6151) 4 > (6151) 1 > (6151) -4.97344636917114 > (6151) 4.21836853027344 > (6151) 1 > (6151) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 -0.3500 4.1300 0.0000 C 0 0 0 0 0 0 -0.3500 3.2400 0.0000 C 0 0 0 0 0 0 -1.1200 2.8000 0.0000 C 0 0 0 0 0 0 -1.8900 3.2400 0.0000 C 0 0 0 0 0 0 -1.8900 4.1300 0.0000 C 0 0 0 0 0 0 -1.1200 4.5700 0.0000 C 0 0 0 0 0 0 -2.6600 4.5700 0.0000 N 0 0 0 0 0 0 -3.4300 4.1200 0.0000 O 0 0 0 0 0 0 -2.6600 5.4600 0.0000 O 0 0 0 0 0 0 0.5900 2.7000 0.0000 N 0 0 0 0 0 0 0.5900 1.6100 0.0000 C 0 0 0 0 0 0 -0.3500 1.0700 0.0000 C 0 0 0 0 0 0 -0.3500 -0.0200 0.0000 C 0 0 0 0 0 0 0.5900 -0.5700 0.0000 C 0 0 0 0 0 0 0.5900 -1.6500 0.0000 C 0 0 0 0 0 0 1.5400 -2.2000 0.0000 O 0 0 0 0 0 0 1.5400 -3.2900 0.0000 C 0 0 0 0 0 0 2.4800 -3.8400 0.0000 C 0 0 0 0 0 0 2.4900 -4.9200 0.0000 C 0 0 0 0 0 0 3.4300 -5.4700 0.0000 C 0 0 0 0 0 0 -0.3500 -2.2000 0.0000 O 0 0 0 0 0 0 1.5400 -0.0200 0.0000 C 0 0 0 0 0 0 1.5400 1.0700 0.0000 C 0 0 0 0 0 0 0.4200 4.5800 0.0000 C 0 0 0 0 0 0 0.4100 5.4700 0.0000 O 0 0 0 0 0 0 1.1900 4.1500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 24 1 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 11 12 2 0 11 23 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 22 1 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 22 23 2 0 24 25 1 0 24 26 2 0 M CHG 2 7 1 9 -1 M END > (6152) ST028196 > (6152) C18H18N2O6 > (6152) 358.350799560547 > (6152) > (6152) 77 > (6152) H > (6152) 10 > (6152) MyriaScreenII > (6152) http://myriascreen.com/ > (6152) c1(c(Nc2ccc(C(=O)OCCCC)cc2)ccc([N+]([O-])=O)c1)C(=O)O > (6152) 2-{[4-(butoxycarbonyl)phenyl]amino}-5-nitrobenzoic acid > (6152) 8 > (6152) 4 > (6152) 6 > (6152) -4.74699783325195 > (6152) 4.7251672744751 > (6152) 6 > (6152) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 N 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -3.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -4.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -3.5000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 N 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 O 0 0 0 0 0 0 1.3100 1.0000 0.0000 C 0 0 0 0 0 0 1.3100 2.0000 0.0000 O 0 0 0 0 0 0 0.4400 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -1.2900 2.5000 0.0000 C 0 0 0 0 0 0 -1.2900 3.4900 0.0000 C 0 0 0 0 0 0 -2.1500 4.0000 0.0000 Cl 0 0 0 0 0 0 -0.4300 3.9900 0.0000 C 0 0 0 0 0 0 0.4400 3.4900 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -3.5000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 24 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 2 0 8 25 1 0 9 10 1 0 10 11 1 0 10 23 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 22 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 23 24 1 0 M END > (6153) ST028447 > (6153) C19H20Cl2N2O2 > (6153) 379.285491943359 > (6153) > (6153) 77 > (6153) A > (6153) 11 > (6153) MyriaScreenII > (6153) http://myriascreen.com/ > (6153) c1(N2CCCCC2)c(cc(NC(=O)COc2ccc(cc2)Cl)cc1)Cl > (6153) 2-(4-chlorophenoxy)-N-(3-chloro-4-piperidylphenyl)acetamide > (6153) 4 > (6153) 4 > (6153) 2 > (6153) -5.17136573791504 > (6153) 5.29189968109131 > (6153) 2 > (6153) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.8800 -0.9900 0.0000 C 0 0 0 0 0 0 -0.0100 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.9900 0.0000 C 0 0 0 0 0 0 -0.8700 -1.9900 0.0000 C 0 0 0 0 0 0 -0.0100 -2.4800 0.0000 O 0 0 0 0 0 0 0.8800 -1.9900 0.0000 C 0 0 0 0 0 0 1.7400 -2.5000 0.0000 N 0 0 0 0 0 0 -1.7400 -2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.9900 0.0000 C 0 0 0 0 0 0 -2.6000 -0.9900 0.0000 C 0 0 0 0 0 0 -1.7400 -0.4800 0.0000 C 0 0 0 0 0 0 -1.7400 0.5100 0.0000 O 0 0 0 0 0 0 -0.0100 0.5000 0.0000 C 0 0 0 0 0 0 0.8800 1.0100 0.0000 C 0 0 0 0 0 0 1.7400 0.4800 0.0000 O 0 0 0 0 0 0 2.6000 0.9900 0.0000 C 0 0 0 0 0 0 2.6000 1.9700 0.0000 C 0 0 0 0 0 0 0.8800 1.9900 0.0000 C 0 0 0 0 0 0 -0.0100 2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.9900 0.0000 C 0 0 0 0 0 0 -0.8700 1.0100 0.0000 C 0 0 0 0 0 0 1.7400 -0.4800 0.0000 C 0 0 0 0 0 0 2.6000 0.0200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 22 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 13 14 1 0 13 21 2 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 1 0 18 19 1 0 19 20 2 0 20 21 1 0 22 23 3 0 M END > (6154) ST028531 > (6154) C18H18N2O3 > (6154) 310.352600097656 > (6154) > (6154) 77 > (6154) B > (6154) 11 > (6154) MyriaScreenII > (6154) http://myriascreen.com/ > (6154) C=1(C(C=2C(=O)CCCC2OC1N)c1c(OCC)cccc1)C#N > (6154) 2-amino-4-(2-ethoxyphenyl)-5-oxo-4H-6,7,8-trihydrochromene-3-carbonitrile > (6154) 5 > (6154) 4 > (6154) 3 > (6154) -4.15255928039551 > (6154) 2.79456686973572 > (6154) 3 > (6154) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.9700 -2.0000 0.0000 C 0 0 0 0 0 0 -0.9700 -0.9900 0.0000 C 0 0 0 0 0 0 -0.1100 -0.5000 0.0000 C 0 0 0 0 0 0 0.7800 -0.9900 0.0000 C 0 0 0 0 0 0 0.7800 -2.0000 0.0000 C 0 0 0 0 0 0 -0.1100 -2.4800 0.0000 O 0 0 0 0 0 0 1.6400 -2.5000 0.0000 N 0 0 0 0 0 0 1.6400 -0.4800 0.0000 C 0 0 0 0 0 0 2.5000 0.0200 0.0000 N 0 0 0 0 0 0 -0.1100 0.5000 0.0000 C 0 0 0 0 0 0 0.7800 1.0100 0.0000 C 0 0 0 0 0 0 1.6400 0.4800 0.0000 O 0 0 0 0 0 0 2.5000 0.9900 0.0000 C 0 0 0 0 0 0 2.5000 1.9900 0.0000 C 0 0 0 0 0 0 0.7800 2.0000 0.0000 C 0 0 0 0 0 0 -0.1100 2.5000 0.0000 C 0 0 0 0 0 0 -0.9700 2.0000 0.0000 C 0 0 0 0 0 0 -0.9700 1.0100 0.0000 C 0 0 0 0 0 0 -1.9100 -0.6900 0.0000 C 0 0 0 0 0 0 -2.5000 -1.4700 0.0000 N 0 0 0 0 0 0 -1.9200 -2.3100 0.0000 N 0 0 0 0 0 0 -2.2300 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 1 0 10 18 2 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 2 0 19 22 1 0 20 21 1 0 M END > (6155) ST028536 > (6155) C16H16N4O2 > (6155) 296.328796386719 > (6155) > (6155) 77 > (6155) C > (6155) 11 > (6155) MyriaScreenII > (6155) http://myriascreen.com/ > (6155) c12c(C(c3c(OCC)cccc3)C(=C(O1)N)C#N)c(C)n[nH]2 > (6155) 6-amino-4-(2-ethoxyphenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile > (6155) 6 > (6155) 4 > (6155) 3 > (6155) -3.84734725952148 > (6155) 2.52641010284424 > (6155) 2 > (6155) 3 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 0.4900 -1.6600 0.0000 C 0 0 0 0 0 0 -0.3800 -1.1700 0.0000 C 0 0 0 0 0 0 -1.2500 -1.6600 0.0000 C 0 0 0 0 0 0 -1.2500 -2.6600 0.0000 C 0 0 0 0 0 0 -0.3800 -3.1500 0.0000 O 0 0 0 0 0 0 0.4900 -2.6600 0.0000 C 0 0 0 0 0 0 1.3600 -3.1500 0.0000 N 0 0 0 0 0 0 -2.1400 -3.1500 0.0000 C 0 0 0 0 0 0 -3.0100 -2.6500 0.0000 C 0 0 0 0 0 0 -3.0100 -1.6600 0.0000 C 0 0 0 0 0 0 -2.1400 -1.1700 0.0000 C 0 0 0 0 0 0 -2.1400 -0.1700 0.0000 O 0 0 0 0 0 0 -3.9600 -2.4100 0.0000 C 0 0 0 0 0 0 -3.7600 -3.3300 0.0000 C 0 0 0 0 0 0 -0.3800 -0.1700 0.0000 C 0 0 0 0 0 0 -1.2500 0.3500 0.0000 C 0 0 0 0 0 0 -1.2500 1.3200 0.0000 C 0 0 0 0 0 0 -0.3800 1.8400 0.0000 C 0 0 0 0 0 0 -0.3800 2.8100 0.0000 O 0 0 0 0 0 0 0.4900 3.3300 0.0000 C 0 0 0 0 0 0 1.3600 2.8100 0.0000 C 0 0 0 0 0 0 1.3600 1.8400 0.0000 C 0 0 0 0 0 0 2.2200 1.3200 0.0000 C 0 0 0 0 0 0 3.0900 1.8400 0.0000 C 0 0 0 0 0 0 3.9600 1.3800 0.0000 Cl 0 0 0 0 0 0 3.0900 2.8100 0.0000 C 0 0 0 0 0 0 2.2200 3.3300 0.0000 C 0 0 0 0 0 0 0.4900 1.3200 0.0000 C 0 0 0 0 0 0 0.4900 0.3500 0.0000 C 0 0 0 0 0 0 -2.1400 1.8400 0.0000 O 0 0 0 0 0 0 -2.1400 2.8100 0.0000 C 0 0 0 0 0 0 1.3600 -1.1700 0.0000 C 0 0 0 0 0 0 2.2600 -0.6800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 32 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 13 1 0 9 14 1 0 10 11 1 0 11 12 2 0 15 16 2 0 15 29 1 0 16 17 1 0 17 18 2 0 17 30 1 0 18 19 1 0 18 28 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 27 2 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 28 29 2 0 30 31 1 0 32 33 3 0 M END > (6156) ST028575 > (6156) C26H25ClN2O4 > (6156) 464.948272705078 > (6156) > (6156) 77 > (6156) D > (6156) 11 > (6156) MyriaScreenII > (6156) http://myriascreen.com/ > (6156) C=1(C(C=2C(CC(CC2OC1N)(C)C)=O)c1cc(OC)c(cc1)OCc1ccc(cc1)Cl)C#N > (6156) 2-amino-4-{4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl}-7,7-dimethyl-5-oxo-4H- 6,7,8-trihydrochromene-3-carbonitrile > (6156) 6 > (6156) 4 > (6156) 4 > (6156) -5.6908073425293 > (6156) 5.62731218338013 > (6156) 4 > (6156) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -4.0000 0.8000 0.0000 C 0 0 0 0 0 0 -3.5000 1.6600 0.0000 C 0 0 0 0 0 0 -2.5000 1.6600 0.0000 C 0 0 0 0 0 0 -2.0000 0.8000 0.0000 C 0 0 0 0 0 0 -2.5000 -0.0700 0.0000 C 0 0 0 0 0 0 -3.5000 -0.0700 0.0000 C 0 0 0 0 0 0 -1.5000 1.6700 0.0000 N 0 0 0 0 0 0 -1.0000 0.8000 0.0000 N 0 0 0 0 0 0 -0.5000 1.6700 0.0000 C 0 0 0 0 0 0 0.0000 0.8000 0.0000 N 0 0 0 0 0 0 0.5000 1.6700 0.0000 C 0 0 0 0 0 0 1.0000 0.8000 0.0000 C 0 0 0 0 0 0 2.0000 0.8000 0.0000 C 0 0 0 0 0 0 2.5000 -0.0700 0.0000 C 0 0 0 0 0 0 2.0000 -0.9300 0.0000 C 0 0 0 0 0 0 2.5000 -1.8000 0.0000 C 0 0 0 0 0 0 3.0000 -0.9300 0.0000 O 0 0 0 0 0 0 3.5000 -1.8000 0.0000 O 0 0 0 0 0 0 4.0000 -2.6700 0.0000 C 0 0 0 0 0 0 1.0000 -0.9300 0.0000 C 0 0 0 0 0 0 0.5000 -0.0700 0.0000 C 0 0 0 0 0 0 0.5000 2.6700 0.0000 S 0 0 0 0 0 0 -0.5000 2.6700 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 23 2 0 10 11 1 0 11 12 1 0 11 22 2 0 12 13 1 0 12 21 2 0 13 14 2 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 16 18 1 0 18 19 1 0 20 21 1 0 M END > (6157) ST028627 > (6157) C16H15N3O2S2 > (6157) 345.446105957031 > (6157) > (6157) 77 > (6157) E > (6157) 11 > (6157) MyriaScreenII > (6157) http://myriascreen.com/ > (6157) c1ccc(cc1)NNC(=S)NC(=S)c1ccc(cc1)C(=O)OC > (6157) methyl 4-({[(2-phenylhydrazino)thioxomethyl]amino}thioxomethyl)benzoate > (6157) 5 > (6157) 4 > (6157) 2 > (6157) -3.85705137252808 > (6157) 1.93832671642303 > (6157) 2 > (6157) 3 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.2300 0.3300 0.0000 C 0 0 0 0 0 0 -1.1700 0.0200 0.0000 C 0 0 0 0 0 0 -1.3700 -0.9600 0.0000 C 0 0 0 0 0 0 -2.3300 -1.2800 0.0000 C 0 0 0 0 0 0 -3.0800 -0.6100 0.0000 C 0 0 0 0 0 0 -2.8700 0.3700 0.0000 C 0 0 0 0 0 0 -1.9100 0.6900 0.0000 C 0 0 0 0 0 0 0.5800 -0.2500 0.0000 N 0 0 0 0 0 0 1.3900 0.3400 0.0000 C 0 0 0 0 0 0 1.0800 1.2800 0.0000 C 0 0 0 0 0 0 0.0800 1.2800 0.0000 C 0 0 0 0 0 0 2.3500 0.0500 0.0000 C 0 0 0 0 0 0 2.5800 -0.9200 0.0000 O 0 0 0 0 0 0 3.0800 0.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 11 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 12 14 2 0 M END > (6158) ST028658 > (6158) C11H9NO2 > (6158) 187.197998046875 > (6158) > (6158) 77 > (6158) F > (6158) 11 > (6158) MyriaScreenII > (6158) http://myriascreen.com/ > (6158) c1(c2ccccc2)[nH]c(C(O)=O)cc1 > (6158) 5-phenylpyrrole-2-carboxylic acid > (6158) 3 > (6158) 4 > (6158) 2 > (6158) -3.30614328384399 > (6158) 2.46286296844482 > (6158) 2 > (6158) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 0.4500 4.7400 0.0000 C 0 0 0 0 0 0 -0.5500 4.7400 0.0000 C 0 0 0 0 0 0 -1.0600 3.9000 0.0000 C 0 0 0 0 0 0 -2.0400 3.9200 0.0000 C 0 0 0 0 0 0 -2.5200 4.7800 0.0000 N 0 0 0 0 0 0 -2.0200 5.6300 0.0000 C 0 0 0 0 0 0 -2.5000 6.5200 0.0000 C 0 0 0 0 0 0 -1.0300 5.6000 0.0000 N 0 0 0 0 0 0 -2.5500 3.0700 0.0000 N 0 0 0 0 0 0 -2.0900 2.2100 0.0000 S 0 0 0 0 0 0 -1.5900 1.3100 0.0000 C 0 0 0 0 0 0 -0.6000 1.2900 0.0000 C 0 0 0 0 0 0 -0.1300 0.4300 0.0000 C 0 0 0 0 0 0 -0.6300 -0.4200 0.0000 C 0 0 0 0 0 0 -1.6300 -0.4200 0.0000 C 0 0 0 0 0 0 -2.0900 0.4800 0.0000 C 0 0 0 0 0 0 -0.1500 -1.2900 0.0000 N 0 0 0 0 0 0 0.8500 -1.2900 0.0000 C 0 0 0 0 0 0 1.3700 -2.1700 0.0000 C 0 0 0 0 0 0 0.8900 -3.0700 0.0000 C 0 0 0 0 0 0 1.4100 -3.9300 0.0000 C 0 0 0 0 0 0 2.4000 -3.9100 0.0000 C 0 0 0 0 0 0 2.9200 -4.7800 0.0000 C 0 0 0 0 0 0 2.4400 -5.6700 0.0000 C 0 0 0 0 0 0 1.3900 -5.6600 0.0000 C 0 0 0 0 0 0 0.8900 -4.8200 0.0000 C 0 0 0 0 0 0 2.9500 -6.5200 0.0000 Cl 0 0 0 0 0 0 2.8700 -3.0100 0.0000 Cl 0 0 0 0 0 0 1.3500 -0.4200 0.0000 O 0 0 0 0 0 0 -1.2000 2.6900 0.0000 O 0 0 0 0 0 0 -2.9500 1.7100 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 2 0 9 10 1 0 10 11 1 0 10 30 2 0 10 31 2 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 18 19 1 0 18 29 2 0 19 20 2 0 20 21 1 0 21 22 1 0 21 26 2 0 22 23 2 0 22 28 1 0 23 24 1 0 24 25 2 0 24 27 1 0 25 26 1 0 M END > (6159) ST028673 > (6159) C21H18Cl2N4O3S > (6159) 477.370483398438 > (6159) > (6159) 77 > (6159) G > (6159) 11 > (6159) MyriaScreenII > (6159) http://myriascreen.com/ > (6159) Cc1nc(nc(NS(c2ccc(NC(/C=C\c3c(cc(cc3)Cl)Cl)=O)cc2)(=O)=O)c1)C > (6159) (2E)-3-(2,4-dichlorophenyl)-N-(4-{[(2,6-dimethylpyrimidin-4-yl)amino]sulfonyl} phenyl)prop-2-enamide > (6159) 7 > (6159) 4 > (6159) 2 > (6159) -5.17759418487549 > (6159) 4.15448904037476 > (6159) 3 > (6159) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.7500 -0.2000 0.0000 C 0 0 0 0 0 0 2.5700 -0.6600 0.0000 C 0 0 0 0 0 0 3.3900 -0.2000 0.0000 C 0 0 0 0 0 0 4.2400 -0.7000 0.0000 C 0 0 0 0 0 0 5.0500 -0.2400 0.0000 N 0 0 0 0 0 0 4.2400 -1.7200 0.0000 O 0 0 0 0 0 0 3.3900 0.7400 0.0000 N 0 0 0 0 0 0 1.7500 0.7400 0.0000 N 0 0 0 0 0 0 0.9400 1.2200 0.0000 C 0 0 0 0 0 0 0.9400 2.2100 0.0000 C 0 0 0 0 0 0 0.1200 0.7400 0.0000 C 0 0 0 0 0 0 0.1200 -0.2000 0.0000 C 0 0 0 0 0 0 -0.7400 -0.7000 0.0000 C 0 0 0 0 0 0 -0.7400 -1.7000 0.0000 C 0 0 0 0 0 0 -1.6100 -2.2000 0.0000 C 0 0 0 0 0 0 -2.4700 -1.7000 0.0000 C 0 0 0 0 0 0 -2.4700 -0.7000 0.0000 C 0 0 0 0 0 0 -1.6100 -0.2000 0.0000 C 0 0 0 0 0 0 -3.3300 -2.2000 0.0000 O 0 0 0 0 0 0 -4.1900 -1.7200 0.0000 C 0 0 0 0 0 0 -5.0500 -2.2100 0.0000 C 0 0 0 0 0 0 0.9400 -0.6600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 8 1 0 1 22 1 0 2 3 1 0 3 4 1 0 3 7 2 0 4 5 1 0 4 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 1 0 12 22 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 20 21 1 0 M END > (6160) ST028690 > (6160) C16H16N4O2 > (6160) 296.328796386719 > (6160) > (6160) 77 > (6160) H > (6160) 11 > (6160) MyriaScreenII > (6160) http://myriascreen.com/ > (6160) c12n(nc(c1)C(=O)N)c(C)cc(n2)c1ccc(cc1)OCC > (6160) 5-(4-ethoxyphenyl)-7-methyl-8-hydropyrazolo[1,5-a]pyrimidine-2-carboxamide > (6160) 6 > (6160) 4 > (6160) 2 > (6160) -4.06362676620483 > (6160) 2.84588575363159 > (6160) 2 > (6160) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 0.3500 0.1100 0.0000 N 0 0 0 0 0 0 0.3500 -0.8900 0.0000 C 0 0 0 0 0 0 1.1700 -1.4900 0.0000 C 0 0 0 0 0 0 0.8700 -2.4400 0.0000 C 0 0 0 0 0 0 -0.1400 -2.4400 0.0000 C 0 0 0 0 0 0 -0.4500 -1.4900 0.0000 S 0 0 0 0 0 0 -0.7700 -3.2200 0.0000 C 0 0 0 0 0 0 -0.5500 -4.2100 0.0000 C 0 0 0 0 0 0 0.3500 -4.6500 0.0000 C 0 0 0 0 0 0 1.2600 -4.2100 0.0000 C 0 0 0 0 0 0 1.5000 -3.2400 0.0000 C 0 0 0 0 0 0 2.1300 -1.1700 0.0000 C 0 0 0 0 0 0 3.0900 -0.8500 0.0000 N 0 0 0 0 0 0 1.2100 0.6100 0.0000 C 0 0 0 0 0 0 1.2000 1.6000 0.0000 C 0 0 0 0 0 0 0.3500 2.0900 0.0000 C 0 0 0 0 0 0 -0.5100 1.6000 0.0000 C 0 0 0 0 0 0 -0.5100 0.6100 0.0000 C 0 0 0 0 0 0 -1.3500 0.1200 0.0000 C 0 0 0 0 0 0 -2.2100 0.6000 0.0000 C 0 0 0 0 0 0 -2.2200 1.5900 0.0000 C 0 0 0 0 0 0 -1.3600 2.1000 0.0000 C 0 0 0 0 0 0 -1.3700 3.0900 0.0000 O 0 0 0 0 0 0 -3.0900 1.1000 0.0000 C 0 0 0 0 0 0 -2.9300 -0.1200 0.0000 C 0 0 0 0 0 0 0.3400 3.1000 0.0000 C 0 0 0 0 0 0 1.1600 3.7000 0.0000 S 0 0 0 0 0 0 0.8500 4.6500 0.0000 C 0 0 0 0 0 0 -0.1800 4.6400 0.0000 C 0 0 0 0 0 0 -0.4700 3.6900 0.0000 C 0 0 0 0 0 0 2.0700 2.0900 0.0000 C 0 0 0 0 0 0 2.9200 2.5900 0.0000 N 0 0 0 0 0 0 2.0700 0.1100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 18 1 0 2 3 2 0 2 6 1 0 3 4 1 0 3 12 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 3 0 14 15 2 0 14 33 1 0 15 16 1 0 15 31 1 0 16 17 1 0 16 26 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 24 1 0 20 25 1 0 21 22 1 0 22 23 2 0 26 27 1 0 26 30 2 0 27 28 1 0 28 29 2 0 29 30 1 0 31 32 3 0 M END > (6161) L355550 > (6161) C26H26N4OS2 > (6161) 474.650787353516 > (6161) > (6161) 78 > (6161) A > (6161) 2 > (6161) MyriaScreenII > (6161) http://myriascreen.com/ > (6161) N1(c2c(c3CCCCCc3s2)C#N)C(=C(C(c2sccc2)C2=C1CC(C)(C)CC2=O)C#N)N > (6161) 2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(2-thienyl)-1,4,6,7,8-pentahydroquinol yl)-4,5,6,7,8-pentahydrocyclohepta[2,1-b]thiophene-3-carbonitrile > (6161) 5 > (6161) 3 > (6161) 1 > (6161) -5.96946430206299 > (6161) 6.06523942947388 > (6161) 1 > (6161) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -1.3300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3300 1.5000 0.0000 C 0 0 0 0 0 0 -2.1900 2.0000 0.0000 C 0 0 0 0 0 0 -3.0500 1.5000 0.0000 N 0 0 0 0 0 0 -3.0600 0.5000 0.0000 C 0 0 0 0 0 0 -2.1900 -0.0100 0.0000 N 0 0 0 0 0 0 -3.9200 0.0100 0.0000 C 0 0 0 0 0 0 -4.7800 0.5000 0.0000 C 0 0 0 0 0 0 -4.7800 1.5000 0.0000 C 0 0 0 0 0 0 -3.9200 2.0100 0.0000 C 0 0 0 0 0 0 -2.1900 3.0000 0.0000 O 0 0 0 0 0 0 -0.4500 2.0000 0.0000 C 0 0 0 0 0 0 0.4100 1.4900 0.0000 C 0 0 0 0 0 0 0.4100 0.4900 0.0000 C 0 0 0 0 0 0 -0.4600 -0.0100 0.0000 N 0 0 0 0 0 0 -0.4700 -1.0100 0.0000 C 0 0 0 0 0 0 0.4000 -1.5100 0.0000 C 0 0 0 0 0 0 0.3800 -2.5200 0.0000 C 0 0 0 0 0 0 -0.4800 -3.0000 0.0000 C 0 0 0 0 0 0 -1.3500 -2.5000 0.0000 C 0 0 0 0 0 0 -1.3400 -1.5000 0.0000 C 0 0 0 0 0 0 1.2800 -0.0200 0.0000 N 0 0 0 0 0 0 1.2800 1.9900 0.0000 C 0 0 0 0 0 0 1.2800 2.9800 0.0000 O 0 0 0 0 0 0 2.1400 1.4900 0.0000 N 0 0 0 0 0 0 3.0000 1.9800 0.0000 C 0 0 0 0 0 0 3.8600 1.4700 0.0000 C 0 0 0 0 0 0 4.7800 1.8700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 M END > (6162) L358444 > (6162) C21H23N5O2 > (6162) 377.446105957031 > (6162) > (6162) 78 > (6162) B > (6162) 2 > (6162) MyriaScreenII > (6162) http://myriascreen.com/ > (6162) c12c(c(=O)n3c(n2)cccc3)cc(c(n1C1CCCCC1)=N)C(=O)NCC=C > (6162) (1-cyclohexyl-2-imino-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimidin -3-yl))-N-prop-2-enylcarboxamide > (6162) 7 > (6162) 4 > (6162) 4 > (6162) -4.61805438995361 > (6162) 3.11141276359558 > (6162) 2 > (6162) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -0.9100 0.0700 0.0000 C 0 0 0 0 0 0 -0.9100 1.0700 0.0000 C 0 0 0 0 0 0 -1.7800 1.5700 0.0000 C 0 0 0 0 0 0 -2.6400 1.0700 0.0000 N 0 0 0 0 0 0 -2.6500 0.0700 0.0000 C 0 0 0 0 0 0 -1.7800 -0.4400 0.0000 N 0 0 0 0 0 0 -3.5100 -0.4300 0.0000 C 0 0 0 0 0 0 -4.3700 0.0700 0.0000 C 0 0 0 0 0 0 -4.3700 1.0700 0.0000 C 0 0 0 0 0 0 -3.5100 1.5800 0.0000 C 0 0 0 0 0 0 -1.7800 2.5800 0.0000 O 0 0 0 0 0 0 -0.0400 1.5700 0.0000 C 0 0 0 0 0 0 0.8300 1.0600 0.0000 C 0 0 0 0 0 0 0.8200 0.0600 0.0000 C 0 0 0 0 0 0 -0.0500 -0.4400 0.0000 N 0 0 0 0 0 0 -0.0600 -1.4400 0.0000 C 0 0 0 0 0 0 -0.9300 -1.9400 0.0000 C 0 0 0 0 0 0 -0.9300 -2.9400 0.0000 C 0 0 0 0 0 0 -0.0700 -3.4400 0.0000 C 0 0 0 0 0 0 0.8000 -2.9500 0.0000 C 0 0 0 0 0 0 0.8100 -1.9400 0.0000 C 0 0 0 0 0 0 1.6900 -0.4500 0.0000 N 0 0 0 0 0 0 1.7000 1.5600 0.0000 S 0 0 0 0 0 0 2.1900 0.7400 0.0000 O 0 0 0 0 0 0 1.2100 2.4400 0.0000 O 0 0 0 0 0 0 2.5900 2.0000 0.0000 C 0 0 0 0 0 0 3.4200 1.4400 0.0000 C 0 0 0 0 0 0 4.3100 1.8900 0.0000 C 0 0 0 0 0 0 4.3700 2.8900 0.0000 C 0 0 0 0 0 0 3.5400 3.4400 0.0000 C 0 0 0 0 0 0 2.6500 3.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 23 24 2 0 23 25 2 0 23 26 1 0 26 27 2 0 26 31 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 M END > (6163) L358452 > (6163) C23H22N4O3S > (6163) 434.518829345703 > (6163) > (6163) 78 > (6163) C > (6163) 2 > (6163) MyriaScreenII > (6163) http://myriascreen.com/ > (6163) c12c(c(=O)n3c(n2)cccc3)cc(c(n1C1CCCCC1)=N)S(=O)(=O)c1ccccc1 > (6163) 1-cyclohexyl-2-imino-3-(phenylsulfonyl)-1,6-dihydropyridino[1,2-a]pyridino[2,3 -d]pyrimidin-5-one > (6163) 7 > (6163) 4 > (6163) 2 > (6163) -4.95366811752319 > (6163) 3.20199608802795 > (6163) 3 > (6163) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -1.7400 1.5000 0.0000 N 0 0 0 0 0 0 -1.7400 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 N 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 2.0100 0.0000 C 0 0 0 0 0 0 -0.8600 3.0100 0.0000 O 0 0 0 0 0 0 0.8600 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 1.4900 0.0000 C 0 0 0 0 0 0 1.7300 0.4900 0.0000 C 0 0 0 0 0 0 0.8500 0.0000 0.0000 N 0 0 0 0 0 0 0.8500 -1.0100 0.0000 C 0 0 0 0 0 0 1.7100 -1.5100 0.0000 C 0 0 0 0 0 0 1.7100 -2.5100 0.0000 C 0 0 0 0 0 0 0.8300 -3.0100 0.0000 C 0 0 0 0 0 0 -0.0300 -2.4900 0.0000 C 0 0 0 0 0 0 -0.0300 -1.5000 0.0000 C 0 0 0 0 0 0 2.5900 -0.0200 0.0000 N 0 0 0 0 0 0 2.6000 1.9900 0.0000 C 0 0 0 0 0 0 3.4600 2.4800 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 23 24 3 0 M END > (6164) L358479 > (6164) C18H17N5O > (6164) 319.366088867188 > (6164) > (6164) 78 > (6164) D > (6164) 2 > (6164) MyriaScreenII > (6164) http://myriascreen.com/ > (6164) c12c(c(=O)n3c(n1)cccc3)cc(c(n2C1CCCCC1)=N)C#N > (6164) 1-cyclohexyl-2-imino-5-oxo-1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimidine -3-carbonitrile > (6164) 6 > (6164) 4 > (6164) 1 > (6164) -4.00036859512329 > (6164) 1.83082067966461 > (6164) 1 > (6164) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -1.3700 0.0700 0.0000 C 0 0 0 0 0 0 -1.3700 1.0700 0.0000 C 0 0 0 0 0 0 -2.2300 1.5700 0.0000 C 0 0 0 0 0 0 -3.0900 1.0700 0.0000 N 0 0 0 0 0 0 -3.1000 0.0700 0.0000 C 0 0 0 0 0 0 -2.2300 -0.4400 0.0000 N 0 0 0 0 0 0 -3.9600 -0.4300 0.0000 C 0 0 0 0 0 0 -4.8200 0.0700 0.0000 C 0 0 0 0 0 0 -4.8200 1.0700 0.0000 C 0 0 0 0 0 0 -3.9600 1.5800 0.0000 C 0 0 0 0 0 0 -2.2300 2.5800 0.0000 O 0 0 0 0 0 0 -0.4900 1.5700 0.0000 C 0 0 0 0 0 0 0.3800 1.0600 0.0000 C 0 0 0 0 0 0 0.3700 0.0600 0.0000 C 0 0 0 0 0 0 -0.5000 -0.4400 0.0000 N 0 0 0 0 0 0 -0.5100 -1.4400 0.0000 C 0 0 0 0 0 0 0.3600 -1.9400 0.0000 C 0 0 0 0 0 0 0.3500 -2.9500 0.0000 C 0 0 0 0 0 0 -0.5200 -3.4400 0.0000 C 0 0 0 0 0 0 -1.3900 -2.9300 0.0000 C 0 0 0 0 0 0 -1.3800 -1.9400 0.0000 C 0 0 0 0 0 0 1.2400 -0.4500 0.0000 N 0 0 0 0 0 0 1.2500 1.5600 0.0000 S 0 0 0 0 0 0 2.1400 2.0000 0.0000 C 0 0 0 0 0 0 2.9700 1.4400 0.0000 C 0 0 0 0 0 0 3.8600 1.8900 0.0000 C 0 0 0 0 0 0 3.9200 2.8900 0.0000 C 0 0 0 0 0 0 3.0900 3.4400 0.0000 C 0 0 0 0 0 0 2.1900 3.0000 0.0000 C 0 0 0 0 0 0 4.8200 3.3300 0.0000 Cl 0 0 0 0 0 0 0.7500 2.4400 0.0000 O 0 0 0 0 0 0 1.7400 0.7400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 23 24 1 0 23 31 2 0 23 32 2 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 27 30 1 0 28 29 2 0 M END > (6165) L358649 > (6165) C23H21ClN4O3S > (6165) 468.963592529297 > (6165) > (6165) 78 > (6165) E > (6165) 2 > (6165) MyriaScreenII > (6165) http://myriascreen.com/ > (6165) c12c(c(=O)n3c(n2)cccc3)cc(c(n1C1CCCCC1)=N)S(c1ccc(cc1)Cl)(=O)=O > (6165) 3-[(4-chlorophenyl)sulfonyl]-1-cyclohexyl-2-imino-1,6-dihydropyridino[1,2-a]py ridino[2,3-d]pyrimidin-5-one > (6165) 7 > (6165) 4 > (6165) 2 > (6165) -5.15459299087524 > (6165) 3.59703731536865 > (6165) 3 > (6165) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8600 0.7500 0.0000 C 0 0 0 0 0 0 -1.7400 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.7500 0.0000 N 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7400 -0.7500 0.0000 N 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -4.3200 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3200 0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2600 0.0000 C 0 0 0 0 0 0 -1.7300 2.2600 0.0000 O 0 0 0 0 0 0 0.0000 1.2400 0.0000 C 0 0 0 0 0 0 0.8600 0.7400 0.0000 C 0 0 0 0 0 0 0.8600 -0.2600 0.0000 C 0 0 0 0 0 0 -0.0100 -0.7500 0.0000 N 0 0 0 0 0 0 -0.0100 -1.7600 0.0000 C 0 0 0 0 0 0 0.8500 -2.2600 0.0000 C 0 0 0 0 0 0 -0.8900 -2.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7700 0.0000 N 0 0 0 0 0 0 1.7400 1.2300 0.0000 C 0 0 0 0 0 0 1.7400 2.2300 0.0000 O 0 0 0 0 0 0 2.6000 0.7300 0.0000 N 0 0 0 0 0 0 3.4600 1.2300 0.0000 C 0 0 0 0 0 0 4.3200 0.7200 0.0000 C 0 0 0 0 0 0 4.3100 -0.2800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 20 1 0 14 15 1 0 14 19 2 0 15 16 1 0 16 17 1 0 16 18 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 M END > (6166) L358681 > (6166) C18H19N5O2 > (6166) 337.38134765625 > (6166) > (6166) 78 > (6166) F > (6166) 2 > (6166) MyriaScreenII > (6166) http://myriascreen.com/ > (6166) c12c(c(=O)n3c(n2)cccc3)cc(c(n1C(C)C)=N)C(=O)NCC=C > (6166) [2-imino-1-(methylethyl)-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimi din-3-yl)]-N-prop-2-enylcarboxamide > (6166) 7 > (6166) 4 > (6166) 4 > (6166) -4.02224254608154 > (6166) 1.82960283756256 > (6166) 2 > (6166) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8600 0.7500 0.0000 C 0 0 0 0 0 0 -1.7400 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.7600 0.0000 N 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7400 -0.7600 0.0000 N 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -4.3200 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3200 0.7600 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 2.2500 0.0000 O 0 0 0 0 0 0 0.0000 1.2400 0.0000 C 0 0 0 0 0 0 0.8600 0.7400 0.0000 C 0 0 0 0 0 0 0.8600 -0.2600 0.0000 C 0 0 0 0 0 0 -0.0100 -0.7600 0.0000 N 0 0 0 0 0 0 -0.0100 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8900 -2.2500 0.0000 C 0 0 0 0 0 0 0.8500 -2.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7700 0.0000 N 0 0 0 0 0 0 1.7400 1.2400 0.0000 C 0 0 0 0 0 0 1.7400 2.2400 0.0000 O 0 0 0 0 0 0 2.6000 0.7300 0.0000 N 0 0 0 0 0 0 3.4600 1.2200 0.0000 C 0 0 0 0 0 0 4.3200 0.7200 0.0000 C 0 0 0 0 0 0 4.3100 -0.2800 0.0000 C 0 0 0 0 0 0 3.4300 -0.7700 0.0000 O 0 0 0 0 0 0 3.4200 -1.7700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 20 1 0 14 15 1 0 14 19 2 0 15 16 1 0 16 17 1 0 16 18 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (6167) L358738 > (6167) C19H23N5O3 > (6167) 369.423522949219 > (6167) > (6167) 78 > (6167) G > (6167) 2 > (6167) MyriaScreenII > (6167) http://myriascreen.com/ > (6167) c12c(c(=O)n3c(n2)cccc3)cc(c(n1C(C)C)=N)C(=O)NCCCOC > (6167) [2-imino-1-(methylethyl)-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimi din-3-yl)]-N-(3-methoxypropyl)carboxamide > (6167) 8 > (6167) 4 > (6167) 6 > (6167) -4.0097451210022 > (6167) 1.30523705482483 > (6167) 3 > (6167) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 0.8500 1.3100 0.0000 C 0 0 0 0 0 0 1.8500 1.2800 0.0000 C 0 0 0 0 0 0 2.1400 0.3400 0.0000 C 0 0 0 0 0 0 1.3200 -0.2400 0.0000 N 0 0 0 0 0 0 0.5200 0.3700 0.0000 C 0 0 0 0 0 0 -0.4400 0.0700 0.0000 C 0 0 0 0 0 0 -1.1700 0.7500 0.0000 C 0 0 0 0 0 0 -2.1200 0.4500 0.0000 C 0 0 0 0 0 0 -2.3500 -0.5300 0.0000 C 0 0 0 0 0 0 -1.6000 -1.2100 0.0000 C 0 0 0 0 0 0 -0.6500 -0.9000 0.0000 C 0 0 0 0 0 0 -3.3000 -0.8300 0.0000 F 0 0 0 0 0 0 1.3000 -1.2400 0.0000 C 0 0 0 0 0 0 2.1400 -1.7800 0.0000 C 0 0 0 0 0 0 2.2000 -2.7800 0.0000 O 0 0 0 0 0 0 3.1700 -3.0400 0.0000 C 0 0 0 0 0 0 3.7100 -2.1900 0.0000 C 0 0 0 0 0 0 3.0800 -1.4200 0.0000 C 0 0 0 0 0 0 3.0900 0.0000 0.0000 O 0 0 0 0 0 0 2.4400 2.0900 0.0000 O 0 0 0 0 0 0 0.2900 2.1300 0.0000 C 0 0 0 0 0 0 0.6900 3.0500 0.0000 C 0 0 0 0 0 0 0.1100 3.8600 0.0000 C 0 0 0 0 0 0 0.5200 4.7700 0.0000 C 0 0 0 0 0 0 1.5200 4.8700 0.0000 C 0 0 0 0 0 0 2.1000 4.0600 0.0000 C 0 0 0 0 0 0 1.6800 3.1500 0.0000 C 0 0 0 0 0 0 1.9200 5.7800 0.0000 C 0 0 0 0 0 0 -0.7100 2.0700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 19 2 0 4 5 1 0 4 13 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 17 18 1 0 21 22 1 0 21 29 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 28 1 0 26 27 2 0 M END > (6168) L358835 > (6168) C23H18FNO4 > (6168) 391.398651123047 > (6168) > (6168) 78 > (6168) H > (6168) 2 > (6168) MyriaScreenII > (6168) http://myriascreen.com/ > (6168) C1(=C(C(=O)N(C1c1ccc(cc1)F)Cc1occc1)O)C(c1ccc(cc1)C)=O > (6168) 5-(4-fluorophenyl)-1-(2-furylmethyl)-3-hydroxy-4-[(4-methylphenyl)carbonyl]-3- pyrrolin-2-one > (6168) 5 > (6168) 4 > (6168) 4 > (6168) -5.136549949646 > (6168) 4.69754123687744 > (6168) 4 > (6168) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -1.2300 0.1600 0.0000 C 0 0 0 0 0 0 -1.2300 1.1600 0.0000 C 0 0 0 0 0 0 -2.1000 1.6700 0.0000 C 0 0 0 0 0 0 -2.9600 1.1700 0.0000 N 0 0 0 0 0 0 -2.9700 0.1600 0.0000 C 0 0 0 0 0 0 -2.1000 -0.3300 0.0000 N 0 0 0 0 0 0 -3.8200 -0.3200 0.0000 C 0 0 0 0 0 0 -4.6800 0.1600 0.0000 C 0 0 0 0 0 0 -4.6800 1.1700 0.0000 C 0 0 0 0 0 0 -3.8200 1.6700 0.0000 C 0 0 0 0 0 0 -3.8200 -1.3300 0.0000 C 0 0 0 0 0 0 -2.0900 2.6700 0.0000 O 0 0 0 0 0 0 -0.3700 1.6700 0.0000 C 0 0 0 0 0 0 0.5100 1.1500 0.0000 C 0 0 0 0 0 0 0.5000 0.1500 0.0000 C 0 0 0 0 0 0 -0.3700 -0.3400 0.0000 N 0 0 0 0 0 0 -0.3800 -1.3400 0.0000 C 0 0 0 0 0 0 -1.2500 -1.8400 0.0000 C 0 0 0 0 0 0 -1.2600 -2.8400 0.0000 C 0 0 0 0 0 0 1.3600 -0.3500 0.0000 N 0 0 0 0 0 0 1.3700 1.6500 0.0000 C 0 0 0 0 0 0 2.2400 1.1400 0.0000 N 0 0 0 0 0 0 3.1000 1.6400 0.0000 C 0 0 0 0 0 0 4.0200 1.2300 0.0000 C 0 0 0 0 0 0 4.6800 1.9700 0.0000 C 0 0 0 0 0 0 4.1900 2.8400 0.0000 C 0 0 0 0 0 0 3.2100 2.6400 0.0000 C 0 0 0 0 0 0 1.3800 2.6500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 17 18 1 0 18 19 1 0 21 22 1 0 21 28 2 0 22 23 1 0 23 24 1 0 23 27 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (6169) L359343 > (6169) C21H25N5O2 > (6169) 379.462005615234 > (6169) > (6169) 78 > (6169) A > (6169) 3 > (6169) MyriaScreenII > (6169) http://myriascreen.com/ > (6169) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CCC)=N)C(NC1CCCC1)=O > (6169) N-cyclopentyl(2-imino-10-methyl-5-oxo-1-propyl(1,6-dihydropyridino[2,3-d]pyrid ino[1,2-a]pyrimidin-3-yl))carboxamide > (6169) 7 > (6169) 4 > (6169) 4 > (6169) -4.68188905715942 > (6169) 3.34235620498657 > (6169) 2 > (6169) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.9000 0.2400 0.0000 C 0 0 0 0 0 0 -0.9000 1.2500 0.0000 C 0 0 0 0 0 0 -1.7600 1.7500 0.0000 C 0 0 0 0 0 0 -2.6300 1.2500 0.0000 N 0 0 0 0 0 0 -2.6400 0.2500 0.0000 C 0 0 0 0 0 0 -1.7700 -0.2500 0.0000 N 0 0 0 0 0 0 -3.4900 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3500 0.2500 0.0000 C 0 0 0 0 0 0 -4.3500 1.2500 0.0000 C 0 0 0 0 0 0 -3.4900 1.7600 0.0000 C 0 0 0 0 0 0 -3.4900 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7600 2.7500 0.0000 O 0 0 0 0 0 0 -0.0300 1.7500 0.0000 C 0 0 0 0 0 0 0.8300 1.2400 0.0000 C 0 0 0 0 0 0 0.8300 0.2400 0.0000 C 0 0 0 0 0 0 -0.0500 -0.2600 0.0000 N 0 0 0 0 0 0 -0.0500 -1.2600 0.0000 C 0 0 0 0 0 0 -0.9100 -1.7500 0.0000 C 0 0 0 0 0 0 -0.9300 -2.7500 0.0000 C 0 0 0 0 0 0 1.7000 -0.2700 0.0000 N 0 0 0 0 0 0 1.7100 1.7400 0.0000 C 0 0 0 0 0 0 1.7100 2.7400 0.0000 O 0 0 0 0 0 0 2.5700 1.2400 0.0000 N 0 0 0 0 0 0 3.4400 1.7300 0.0000 C 0 0 0 0 0 0 4.3500 1.3200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 17 18 1 0 18 19 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 M END > (6170) L359432 > (6170) C18H21N5O2 > (6170) 339.397247314453 > (6170) > (6170) 78 > (6170) B > (6170) 3 > (6170) MyriaScreenII > (6170) http://myriascreen.com/ > (6170) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CCC)=N)C(=O)NCC > (6170) N-ethyl(2-imino-10-methyl-5-oxo-1-propyl(1,6-dihydropyridino[2,3-d]pyridino[1, 2-a]pyrimidin-3-yl))carboxamide > (6170) 7 > (6170) 4 > (6170) 4 > (6170) -4.10223865509033 > (6170) 2.06137561798096 > (6170) 2 > (6170) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -1.3100 -0.4900 0.0000 C 0 0 0 0 0 0 -1.3100 0.5200 0.0000 C 0 0 0 0 0 0 -2.1800 1.0300 0.0000 C 0 0 0 0 0 0 -3.0400 0.5200 0.0000 N 0 0 0 0 0 0 -3.0500 -0.4700 0.0000 C 0 0 0 0 0 0 -2.1800 -0.9700 0.0000 N 0 0 0 0 0 0 -3.9100 -0.9700 0.0000 C 0 0 0 0 0 0 -4.7600 -0.4700 0.0000 C 0 0 0 0 0 0 -4.7600 0.5200 0.0000 C 0 0 0 0 0 0 -3.9100 1.0400 0.0000 C 0 0 0 0 0 0 -2.1700 2.0300 0.0000 O 0 0 0 0 0 0 -0.4500 1.0200 0.0000 C 0 0 0 0 0 0 0.4300 0.5100 0.0000 C 0 0 0 0 0 0 0.4300 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4500 -0.9900 0.0000 N 0 0 0 0 0 0 -0.4600 -1.9800 0.0000 C 0 0 0 0 0 0 -1.3300 -2.4800 0.0000 C 0 0 0 0 0 0 0.4000 -2.4900 0.0000 C 0 0 0 0 0 0 1.2900 -1.0000 0.0000 N 0 0 0 0 0 0 1.3000 1.0100 0.0000 C 0 0 0 0 0 0 2.1700 0.5100 0.0000 N 0 0 0 0 0 0 3.0300 1.0100 0.0000 C 0 0 0 0 0 0 3.8900 0.4900 0.0000 C 0 0 0 0 0 0 4.7600 0.9900 0.0000 C 0 0 0 0 0 0 4.7600 1.9900 0.0000 C 0 0 0 0 0 0 3.9000 2.4900 0.0000 C 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 1.3100 2.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 20 1 0 14 15 1 0 14 19 2 0 15 16 1 0 16 17 1 0 16 18 1 0 20 21 1 0 20 28 2 0 21 22 1 0 22 23 1 0 22 27 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (6171) L359734 > (6171) C21H25N5O2 > (6171) 379.462005615234 > (6171) > (6171) 78 > (6171) C > (6171) 3 > (6171) MyriaScreenII > (6171) http://myriascreen.com/ > (6171) c12c(c(=O)n3c(n2)cccc3)cc(c(n1C(C)C)=N)C(NC1CCCCC1)=O > (6171) N-cyclohexyl[2-imino-1-(methylethyl)-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[ 2,3-d]pyrimidin-3-yl)]carboxamide > (6171) 7 > (6171) 4 > (6171) 3 > (6171) -4.67900800704956 > (6171) 3.32913970947266 > (6171) 2 > (6171) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -1.6600 -0.2600 0.0000 C 0 0 0 0 0 0 -1.6600 0.7500 0.0000 C 0 0 0 0 0 0 -2.5200 1.2600 0.0000 C 0 0 0 0 0 0 -3.4000 0.7500 0.0000 N 0 0 0 0 0 0 -3.4000 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 -0.7400 0.0000 N 0 0 0 0 0 0 -4.2600 -0.7400 0.0000 C 0 0 0 0 0 0 -5.1200 -0.2400 0.0000 C 0 0 0 0 0 0 -5.1200 0.7500 0.0000 C 0 0 0 0 0 0 -4.2600 1.2700 0.0000 C 0 0 0 0 0 0 -2.5200 2.2600 0.0000 O 0 0 0 0 0 0 -0.7900 1.2500 0.0000 C 0 0 0 0 0 0 0.0800 0.7400 0.0000 C 0 0 0 0 0 0 0.0800 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8000 -0.7600 0.0000 N 0 0 0 0 0 0 -0.8000 -1.7500 0.0000 C 0 0 0 0 0 0 0.0600 -2.2600 0.0000 C 0 0 0 0 0 0 -1.6700 -2.2500 0.0000 C 0 0 0 0 0 0 0.9400 -0.7700 0.0000 N 0 0 0 0 0 0 0.9500 1.2400 0.0000 C 0 0 0 0 0 0 1.8100 0.7400 0.0000 N 0 0 0 0 0 0 2.6900 1.2400 0.0000 C 0 0 0 0 0 0 3.5500 0.7300 0.0000 C 0 0 0 0 0 0 3.6400 -0.2600 0.0000 O 0 0 0 0 0 0 4.6200 -0.4700 0.0000 C 0 0 0 0 0 0 5.1200 0.4000 0.0000 C 0 0 0 0 0 0 4.4500 1.1400 0.0000 C 0 0 0 0 0 0 0.9500 2.2400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 20 1 0 14 15 1 0 14 19 2 0 15 16 1 0 16 17 1 0 16 18 1 0 20 21 1 0 20 28 2 0 21 22 1 0 22 23 1 0 23 24 1 0 23 27 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (6172) L359823 > (6172) C20H23N5O3 > (6172) 381.434509277344 > (6172) > (6172) 78 > (6172) D > (6172) 3 > (6172) MyriaScreenII > (6172) http://myriascreen.com/ > (6172) c12c(c(=O)n3c(n2)cccc3)cc(c(n1C(C)C)=N)C(NCC1OCCC1)=O > (6172) [2-imino-1-(methylethyl)-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimi din-3-yl)]-N-(oxolan-2-ylmethyl)carboxamide > (6172) 8 > (6172) 4 > (6172) 4 > (6172) -4.13882112503052 > (6172) 1.57307064533234 > (6172) 3 > (6172) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -1.6700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.6700 0.7500 0.0000 C 0 0 0 0 0 0 -2.5300 1.2600 0.0000 C 0 0 0 0 0 0 -3.3900 0.7600 0.0000 N 0 0 0 0 0 0 -3.4000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.5300 -0.7500 0.0000 N 0 0 0 0 0 0 -4.2600 -0.7400 0.0000 C 0 0 0 0 0 0 -5.1100 -0.2500 0.0000 C 0 0 0 0 0 0 -5.1100 0.7600 0.0000 C 0 0 0 0 0 0 -4.2600 1.2600 0.0000 C 0 0 0 0 0 0 -2.5300 2.2600 0.0000 O 0 0 0 0 0 0 -0.7900 1.2600 0.0000 C 0 0 0 0 0 0 0.0800 0.7500 0.0000 C 0 0 0 0 0 0 0.0800 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8100 -0.7500 0.0000 N 0 0 0 0 0 0 -0.8100 -1.7600 0.0000 C 0 0 0 0 0 0 0.0600 -2.2600 0.0000 C 0 0 0 0 0 0 -1.6800 -2.2600 0.0000 C 0 0 0 0 0 0 0.9400 -0.7700 0.0000 N 0 0 0 0 0 0 0.9500 1.2400 0.0000 C 0 0 0 0 0 0 1.8200 0.7300 0.0000 N 0 0 0 0 0 0 2.6800 1.2300 0.0000 C 0 0 0 0 0 0 3.5400 0.7300 0.0000 C 0 0 0 0 0 0 3.6300 -0.2500 0.0000 O 0 0 0 0 0 0 4.6200 -0.4600 0.0000 C 0 0 0 0 0 0 5.1100 0.4000 0.0000 C 0 0 0 0 0 0 4.4500 1.1400 0.0000 C 0 0 0 0 0 0 0.9600 2.2400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 20 1 0 14 15 1 0 14 19 2 0 15 16 1 0 16 17 1 0 16 18 1 0 20 21 1 0 20 28 2 0 21 22 1 0 22 23 1 0 23 24 1 0 23 27 2 0 24 25 1 0 25 26 2 0 26 27 1 0 M END > (6173) L359858 > (6173) C20H19N5O3 > (6173) 377.402770996094 > (6173) > (6173) 78 > (6173) E > (6173) 3 > (6173) MyriaScreenII > (6173) http://myriascreen.com/ > (6173) c12c(c(=O)n3c(n2)cccc3)cc(c(n1C(C)C)=N)C(NCc1occc1)=O > (6173) N-(2-furylmethyl)[2-imino-1-(methylethyl)-5-oxo(1,6-dihydropyridino[1,2-a]pyri dino[2,3-d]pyrimidin-3-yl)]carboxamide > (6173) 8 > (6173) 4 > (6173) 4 > (6173) -4.30152559280396 > (6173) 2.25669598579407 > (6173) 3 > (6173) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 36 0 0 0 0 0 0 0 0999 V2000 1.3100 0.5600 0.0000 N 0 0 0 0 0 0 1.3100 -0.4200 0.0000 C 0 0 0 0 0 0 2.1100 -1.0100 0.0000 S 0 0 0 0 0 0 1.8000 -1.9500 0.0000 C 0 0 0 0 0 0 0.8100 -1.9300 0.0000 N 0 0 0 0 0 0 0.5100 -0.9900 0.0000 N 0 0 0 0 0 0 2.3700 -2.7600 0.0000 C 0 0 0 0 0 0 1.9600 -3.6600 0.0000 C 0 0 0 0 0 0 3.3700 -2.6500 0.0000 C 0 0 0 0 0 0 2.1200 1.1300 0.0000 C 0 0 0 0 0 0 1.8300 2.0900 0.0000 C 0 0 0 0 0 0 0.8400 2.0900 0.0000 C 0 0 0 0 0 0 0.5300 1.1200 0.0000 C 0 0 0 0 0 0 -0.3800 0.7300 0.0000 C 0 0 0 0 0 0 -0.4700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3700 -0.6500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.0700 0.0000 C 0 0 0 0 0 0 -2.0700 0.9100 0.0000 C 0 0 0 0 0 0 -1.1600 1.3200 0.0000 C 0 0 0 0 0 0 -3.1000 -0.4700 0.0000 O 0 0 0 0 0 0 0.3600 2.8600 0.0000 C 0 0 0 0 0 0 -0.6500 3.1400 0.0000 C 0 0 0 0 0 0 -1.4800 2.4900 0.0000 O 0 0 0 0 0 0 -2.3600 3.0800 0.0000 C 0 0 0 0 0 0 -2.0700 4.1000 0.0000 C 0 0 0 0 0 0 -1.0100 4.1400 0.0000 C 0 0 0 0 0 0 -3.3700 2.7200 0.0000 C 0 0 0 0 0 0 0.6600 3.7800 0.0000 O 0 0 0 0 0 0 2.4000 2.8700 0.0000 O 0 0 0 0 0 0 3.0600 0.8200 0.0000 O 0 0 0 0 0 0 -2.7500 -4.1400 0.0000 C 0 0 0 0 0 0 -1.8900 -3.6400 0.0000 C 0 0 0 0 0 0 -1.0300 -4.1400 0.0000 O 0 0 0 0 0 0 -1.8900 -2.6400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 13 1 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 9 1 0 10 11 1 0 10 30 2 0 11 12 2 0 11 29 1 0 12 13 1 0 12 21 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 21 22 1 0 21 28 2 0 22 23 1 0 22 26 2 0 23 24 1 0 24 25 2 0 24 27 1 0 25 26 1 0 31 32 1 0 32 33 1 0 32 34 2 0 M END > (6174) L360015 > (6174) C23H23N3O7S > (6174) 485.517639160156 > (6174) > (6174) 78 > (6174) F > (6174) 3 > (6174) MyriaScreenII > (6174) http://myriascreen.com/ > (6174) N1(C(C(O)=C(C(c2oc(C)cc2)=O)C1c1ccc(cc1)O)=O)c1sc(C(C)C)nn1.CC(O)=O > (6174) 3-hydroxy-5-(4-hydroxyphenyl)-4-[(5-methyl(2-furyl))carbonyl]-1-[5-(methylethy l)(1,3,4-thiadiazol-2-yl)]-3-pyrrolin-2-one, acetic acid > (6174) 10 > (6174) 4 > (6174) 6 > (6174) -4.57102108001709 > (6174) 2.49401068687439 > (6174) 7 > (6174) 3 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 1.3100 0.3200 0.0000 N 0 0 0 0 0 0 1.3100 -0.6600 0.0000 C 0 0 0 0 0 0 2.1000 -1.2500 0.0000 S 0 0 0 0 0 0 1.7900 -2.1800 0.0000 C 0 0 0 0 0 0 0.8000 -2.1800 0.0000 N 0 0 0 0 0 0 0.5000 -1.2300 0.0000 N 0 0 0 0 0 0 2.3700 -2.9900 0.0000 C 0 0 0 0 0 0 1.9600 -3.9000 0.0000 C 0 0 0 0 0 0 3.3700 -2.8900 0.0000 C 0 0 0 0 0 0 2.1100 0.9000 0.0000 C 0 0 0 0 0 0 1.8200 1.8500 0.0000 C 0 0 0 0 0 0 0.8300 1.8500 0.0000 C 0 0 0 0 0 0 0.5300 0.8900 0.0000 C 0 0 0 0 0 0 -0.3800 0.4900 0.0000 C 0 0 0 0 0 0 -0.4800 -0.4900 0.0000 C 0 0 0 0 0 0 -1.3800 -0.8900 0.0000 N 0 0 0 0 0 0 -2.1800 -0.3100 0.0000 C 0 0 0 0 0 0 -2.0700 0.6700 0.0000 C 0 0 0 0 0 0 -1.1700 1.0800 0.0000 C 0 0 0 0 0 0 0.3600 2.6200 0.0000 C 0 0 0 0 0 0 -0.6600 2.9000 0.0000 C 0 0 0 0 0 0 -1.4900 2.2500 0.0000 O 0 0 0 0 0 0 -2.3700 2.8400 0.0000 C 0 0 0 0 0 0 -2.0700 3.8600 0.0000 C 0 0 0 0 0 0 -1.0200 3.9000 0.0000 C 0 0 0 0 0 0 -3.3700 2.4800 0.0000 C 0 0 0 0 0 0 0.6600 3.5400 0.0000 O 0 0 0 0 0 0 2.4000 2.6300 0.0000 O 0 0 0 0 0 0 3.0500 0.5800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 13 1 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 9 1 0 10 11 1 0 10 29 2 0 11 12 2 0 11 28 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 1 0 20 27 2 0 21 22 1 0 21 25 2 0 22 23 1 0 23 24 2 0 23 26 1 0 24 25 1 0 M END > (6175) L360023 > (6175) C20H18N4O4S > (6175) 410.453491210938 > (6175) > (6175) 78 > (6175) G > (6175) 3 > (6175) MyriaScreenII > (6175) http://myriascreen.com/ > (6175) N1(c2sc(C(C)C)nn2)C(C(O)=C(C1c1cnccc1)C(c1oc(C)cc1)=O)=O > (6175) 3-hydroxy-4-[(5-methyl(2-furyl))carbonyl]-1-[5-(methylethyl)(1,3,4-thiadiazol- 2-yl)]-5-(3-pyridyl)-3-pyrrolin-2-one > (6175) 8 > (6175) 4 > (6175) 5 > (6175) -4.20411539077759 > (6175) 1.40028262138367 > (6175) 4 > (6175) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.4900 -0.3600 0.0000 C 0 0 0 0 0 0 0.7900 0.5800 0.0000 C 0 0 0 0 0 0 0.1900 1.3800 0.0000 C 0 0 0 0 0 0 0.7800 2.2000 0.0000 N 0 0 0 0 0 0 1.7300 1.9000 0.0000 C 0 0 0 0 0 0 1.7400 0.8900 0.0000 S 0 0 0 0 0 0 2.5300 2.4900 0.0000 S 0 0 0 0 0 0 0.4600 3.1500 0.0000 C 0 0 0 0 0 0 -0.5200 3.3500 0.0000 C 0 0 0 0 0 0 -0.8400 4.2900 0.0000 C 0 0 0 0 0 0 -0.8100 1.3700 0.0000 O 0 0 0 0 0 0 1.0800 -1.1800 0.0000 C 0 0 0 0 0 0 0.4900 -1.9900 0.0000 N 0 0 0 0 0 0 -0.4600 -1.6900 0.0000 C 0 0 0 0 0 0 -0.4700 -0.6900 0.0000 C 0 0 0 0 0 0 -1.3300 -0.1800 0.0000 C 0 0 0 0 0 0 -2.2000 -0.6900 0.0000 C 0 0 0 0 0 0 -2.2000 -1.6900 0.0000 C 0 0 0 0 0 0 -1.3300 -2.1900 0.0000 C 0 0 0 0 0 0 -3.0700 -0.1900 0.0000 Br 0 0 0 0 0 0 0.8100 -2.9400 0.0000 C 0 0 0 0 0 0 1.7900 -3.1400 0.0000 C 0 0 0 0 0 0 2.1000 -4.0900 0.0000 C 0 0 0 0 0 0 3.0700 -4.2900 0.0000 C 0 0 0 0 0 0 2.0700 -1.1700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 15 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 1 0 12 13 1 0 12 25 2 0 13 14 1 0 13 21 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (6176) L361003 > (6176) C18H19BrN2O2S2 > (6176) 439.397125244141 > (6176) > (6176) 78 > (6176) H > (6176) 3 > (6176) MyriaScreenII > (6176) http://myriascreen.com/ > (6176) C1(=C2\C(N(CCC)C(S2)=S)=O)/C(N(CCCC)c2c1cc(cc2)Br)=O > (6176) 5-(5-bromo-1-butyl-2-oxobenzo[d]azolidin-3-ylidene)-3-propyl-2-thioxo-1,3-thia zolidin-4-one > (6176) 4 > (6176) 4 > (6176) 5 > (6176) -5.26589059829712 > (6176) 4.83981132507324 > (6176) 2 > (6176) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.1500 -0.1700 0.0000 C 0 0 0 0 0 0 0.4600 0.7700 0.0000 C 0 0 0 0 0 0 -0.1400 1.5800 0.0000 C 0 0 0 0 0 0 0.4500 2.3900 0.0000 N 0 0 0 0 0 0 1.4000 2.0900 0.0000 C 0 0 0 0 0 0 1.4100 1.0900 0.0000 S 0 0 0 0 0 0 2.2000 2.6800 0.0000 S 0 0 0 0 0 0 0.1300 3.3500 0.0000 C 0 0 0 0 0 0 -0.8500 3.5400 0.0000 C 0 0 0 0 0 0 0.7900 4.1000 0.0000 C 0 0 0 0 0 0 -1.1400 1.5700 0.0000 O 0 0 0 0 0 0 0.7500 -0.9800 0.0000 C 0 0 0 0 0 0 0.1600 -1.7900 0.0000 N 0 0 0 0 0 0 -0.8000 -1.4900 0.0000 C 0 0 0 0 0 0 -0.8100 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6700 0.0100 0.0000 C 0 0 0 0 0 0 -2.5300 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 -1.5000 0.0000 C 0 0 0 0 0 0 -1.6700 -1.9900 0.0000 C 0 0 0 0 0 0 -3.4000 0.0100 0.0000 Br 0 0 0 0 0 0 0.4800 -2.7400 0.0000 C 0 0 0 0 0 0 1.4600 -2.9500 0.0000 C 0 0 0 0 0 0 1.7700 -3.8900 0.0000 C 0 0 0 0 0 0 2.7400 -4.1000 0.0000 C 0 0 0 0 0 0 3.4000 -3.3500 0.0000 C 0 0 0 0 0 0 1.7400 -0.9800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 15 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 8 10 1 0 12 13 1 0 12 26 2 0 13 14 1 0 13 21 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (6177) L361054 > (6177) C19H21BrN2O2S2 > (6177) 453.424011230469 > (6177) > (6177) 78 > (6177) A > (6177) 4 > (6177) MyriaScreenII > (6177) http://myriascreen.com/ > (6177) C1(=C2\C(N(C(C)C)C(S2)=S)=O)/C(N(CCCCC)c2c1cc(cc2)Br)=O > (6177) 5-(5-bromo-2-oxo-1-pentylbenzo[d]azolidin-3-ylidene)-3-(methylethyl)-2-thioxo- 1,3-thiazolidin-4-one > (6177) 4 > (6177) 4 > (6177) 5 > (6177) -5.49657821655273 > (6177) 5.3365740776062 > (6177) 2 > (6177) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -1.6500 0.5000 0.0000 C 0 0 0 0 0 0 -1.6500 1.5000 0.0000 C 0 0 0 0 0 0 -2.5200 2.0100 0.0000 C 0 0 0 0 0 0 -3.3900 1.5000 0.0000 N 0 0 0 0 0 0 -3.3900 0.5000 0.0000 C 0 0 0 0 0 0 -2.5300 -0.0100 0.0000 N 0 0 0 0 0 0 -4.2500 0.0000 0.0000 C 0 0 0 0 0 0 -5.1100 0.5000 0.0000 C 0 0 0 0 0 0 -5.1100 1.5000 0.0000 C 0 0 0 0 0 0 -4.2500 2.0100 0.0000 C 0 0 0 0 0 0 -2.5100 3.0100 0.0000 O 0 0 0 0 0 0 -0.7700 2.0000 0.0000 C 0 0 0 0 0 0 0.0900 1.4900 0.0000 C 0 0 0 0 0 0 0.0900 0.4900 0.0000 C 0 0 0 0 0 0 -0.7900 -0.0100 0.0000 N 0 0 0 0 0 0 -0.7900 -1.0100 0.0000 C 0 0 0 0 0 0 -1.6700 -1.5100 0.0000 C 0 0 0 0 0 0 -1.6700 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8000 -3.0100 0.0000 O 0 0 0 0 0 0 0.0700 -2.5200 0.0000 C 0 0 0 0 0 0 0.9500 -0.0100 0.0000 N 0 0 0 0 0 0 0.9600 1.9800 0.0000 C 0 0 0 0 0 0 1.8200 1.4800 0.0000 N 0 0 0 0 0 0 2.6800 1.9700 0.0000 C 0 0 0 0 0 0 3.5400 1.4700 0.0000 C 0 0 0 0 0 0 3.6300 0.4900 0.0000 O 0 0 0 0 0 0 4.6100 0.2600 0.0000 C 0 0 0 0 0 0 5.1100 1.1200 0.0000 C 0 0 0 0 0 0 4.4500 1.8700 0.0000 C 0 0 0 0 0 0 0.9600 2.9800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 22 1 0 14 15 1 0 14 21 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 22 23 1 0 22 30 2 0 23 24 1 0 24 25 1 0 25 26 1 0 25 29 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > (6178) L361860 > (6178) C21H25N5O4 > (6178) 411.460784912109 > (6178) > (6178) 78 > (6178) B > (6178) 4 > (6178) MyriaScreenII > (6178) http://myriascreen.com/ > (6178) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CCCOC)=N)C(NCC1OCCC1)=O > (6178) [2-imino-1-(3-methoxypropyl)-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]py rimidin-3-yl)]-N-(oxolan-2-ylmethyl)carboxamide > (6178) 9 > (6178) 4 > (6178) 7 > (6178) -4.05034828186035 > (6178) 0.831288516521454 > (6178) 4 > (6178) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.2700 0.0000 C 0 0 0 0 0 0 -1.3000 1.2700 0.0000 C 0 0 0 0 0 0 -2.1700 1.7800 0.0000 C 0 0 0 0 0 0 -3.0300 1.2800 0.0000 N 0 0 0 0 0 0 -3.0400 0.2700 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2300 0.0000 N 0 0 0 0 0 0 -3.9000 -0.2300 0.0000 C 0 0 0 0 0 0 -4.7600 0.2700 0.0000 C 0 0 0 0 0 0 -4.7600 1.2800 0.0000 C 0 0 0 0 0 0 -3.9000 1.7900 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2200 0.0000 C 0 0 0 0 0 0 -2.1700 2.7900 0.0000 O 0 0 0 0 0 0 -0.4300 1.7800 0.0000 C 0 0 0 0 0 0 0.4400 1.2700 0.0000 C 0 0 0 0 0 0 0.4400 0.2600 0.0000 C 0 0 0 0 0 0 -0.4400 -0.2300 0.0000 N 0 0 0 0 0 0 -0.4500 -1.2300 0.0000 C 0 0 0 0 0 0 -1.3100 -1.7300 0.0000 C 0 0 0 0 0 0 -1.3200 -2.7300 0.0000 O 0 0 0 0 0 0 -0.4600 -3.2300 0.0000 C 0 0 0 0 0 0 0.4100 -2.7400 0.0000 C 0 0 0 0 0 0 0.4200 -1.7500 0.0000 O 0 0 0 0 0 0 1.3000 -0.2400 0.0000 N 0 0 0 0 0 0 1.3100 1.7600 0.0000 C 0 0 0 0 0 0 1.3200 2.7500 0.0000 N 0 0 0 0 0 0 2.1900 3.2300 0.0000 C 0 0 0 0 0 0 2.2000 4.2300 0.0000 C 0 0 0 0 0 0 3.0600 4.7300 0.0000 C 0 0 0 0 0 0 3.9200 4.2200 0.0000 C 0 0 0 0 0 0 3.9100 3.2100 0.0000 C 0 0 0 0 0 0 3.0400 2.7300 0.0000 C 0 0 0 0 0 0 2.1600 1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 24 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 24 25 1 0 24 32 2 0 25 26 1 0 26 27 1 0 26 31 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 M END > (6179) L361895 > (6179) C23H29N5O4 > (6179) 439.514556884766 > (6179) > (6179) 78 > (6179) C > (6179) 4 > (6179) MyriaScreenII > (6179) http://myriascreen.com/ > (6179) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CCOCCO)=N)C(NC1CCCCC1)=O > (6179) N-cyclohexyl{1-[2-(2-hydroxyethoxy)ethyl]-2-imino-10-methyl-5-oxo(1,6-dihydrop yridino[2,3-d]pyridino[1,2-a]pyrimidin-3-yl)}carboxamide > (6179) 9 > (6179) 4 > (6179) 8 > (6179) -4.36900854110718 > (6179) 1.64348661899567 > (6179) 4 > (6179) 3 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -1.2800 0.2400 0.0000 C 0 0 0 0 0 0 -1.2800 1.2500 0.0000 C 0 0 0 0 0 0 -2.1500 1.7500 0.0000 C 0 0 0 0 0 0 -3.0100 1.2500 0.0000 N 0 0 0 0 0 0 -3.0200 0.2400 0.0000 C 0 0 0 0 0 0 -2.1500 -0.2600 0.0000 N 0 0 0 0 0 0 -3.8800 -0.2400 0.0000 C 0 0 0 0 0 0 -4.7400 0.2400 0.0000 C 0 0 0 0 0 0 -4.7400 1.2500 0.0000 C 0 0 0 0 0 0 -3.8800 1.7600 0.0000 C 0 0 0 0 0 0 -3.8800 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1500 2.7600 0.0000 O 0 0 0 0 0 0 -0.4100 1.7500 0.0000 C 0 0 0 0 0 0 0.4600 1.2300 0.0000 C 0 0 0 0 0 0 0.4600 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2600 0.0000 N 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.2900 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.7600 0.0000 C 0 0 0 0 0 0 1.3100 -0.2700 0.0000 N 0 0 0 0 0 0 1.3200 1.7300 0.0000 C 0 0 0 0 0 0 2.1800 1.2200 0.0000 N 0 0 0 0 0 0 2.1600 0.2200 0.0000 C 0 0 0 0 0 0 3.0200 -0.2700 0.0000 C 0 0 0 0 0 0 3.8800 0.2100 0.0000 N 0 0 0 0 0 0 3.9000 1.2000 0.0000 C 0 0 0 0 0 0 3.0400 1.7200 0.0000 C 0 0 0 0 0 0 4.7400 -0.3000 0.0000 C 0 0 0 0 0 0 1.3300 2.7300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 17 18 1 0 18 19 2 0 21 22 1 0 21 29 2 0 22 23 1 0 22 27 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 28 1 0 26 27 1 0 M END > (6180) L361909 > (6180) C21H24N6O2 > (6180) 392.460784912109 > (6180) > (6180) 78 > (6180) D > (6180) 4 > (6180) MyriaScreenII > (6180) http://myriascreen.com/ > (6180) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CC=C)=N)C(N1CCN(CC1)C)=O > (6180) 2-imino-10-methyl-3-[(4-methylpiperazinyl)carbonyl]-1-prop-2-enyl-1,6-dihydrop yridino[2,3-d]pyridino[1,2-a]pyrimidin-5-one > (6180) 8 > (6180) 4 > (6180) 3 > (6180) -4.29844236373901 > (6180) 1.4554648399353 > (6180) 2 > (6180) 1 $$$$ 12131116032D http://www.chemnavigator.com 36 40 0 0 0 0 0 0 0 0999 V2000 -1.7300 1.1000 0.0000 C 0 0 0 0 0 0 -1.7300 2.1000 0.0000 C 0 0 0 0 0 0 -2.5900 2.6100 0.0000 C 0 0 0 0 0 0 -3.4600 2.1000 0.0000 N 0 0 0 0 0 0 -3.4600 1.1000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5900 0.0000 N 0 0 0 0 0 0 -4.3300 0.6000 0.0000 C 0 0 0 0 0 0 -5.1900 1.1000 0.0000 C 0 0 0 0 0 0 -5.1900 2.1000 0.0000 C 0 0 0 0 0 0 -4.3300 2.6100 0.0000 C 0 0 0 0 0 0 -4.3300 -0.4000 0.0000 C 0 0 0 0 0 0 -2.5900 3.6100 0.0000 O 0 0 0 0 0 0 -0.8500 2.6000 0.0000 C 0 0 0 0 0 0 0.0100 2.0900 0.0000 C 0 0 0 0 0 0 0.0100 1.0800 0.0000 C 0 0 0 0 0 0 -0.8700 0.5900 0.0000 N 0 0 0 0 0 0 -0.8700 -0.4100 0.0000 C 0 0 0 0 0 0 -1.7400 -0.9100 0.0000 C 0 0 0 0 0 0 -1.7400 -1.9100 0.0000 C 0 0 0 0 0 0 -0.8800 -2.4100 0.0000 N 0 0 0 0 0 0 -0.7800 -3.4000 0.0000 C 0 0 0 0 0 0 0.2000 -3.6100 0.0000 N 0 0 0 0 0 0 0.7000 -2.7500 0.0000 C 0 0 0 0 0 0 0.0400 -2.0100 0.0000 C 0 0 0 0 0 0 0.8700 0.5900 0.0000 N 0 0 0 0 0 0 0.8900 2.5800 0.0000 C 0 0 0 0 0 0 1.7400 2.0800 0.0000 N 0 0 0 0 0 0 2.6100 2.5700 0.0000 C 0 0 0 0 0 0 3.4700 2.0700 0.0000 C 0 0 0 0 0 0 3.4600 1.0700 0.0000 C 0 0 0 0 0 0 4.3100 0.5700 0.0000 C 0 0 0 0 0 0 5.1900 1.0600 0.0000 C 0 0 0 0 0 0 5.1900 2.0700 0.0000 C 0 0 0 0 0 0 4.3300 2.5600 0.0000 C 0 0 0 0 0 0 2.6200 3.5700 0.0000 C 0 0 0 0 0 0 0.8900 3.5800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 26 1 0 15 16 1 0 15 25 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 24 1 0 21 22 2 0 22 23 1 0 23 24 2 0 26 27 1 0 26 36 2 0 27 28 1 0 28 29 1 0 28 35 1 0 29 30 2 0 29 34 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 M END > (6181) L361941 > (6181) C27H27N7O2 > (6181) 481.557373046875 > (6181) > (6181) 78 > (6181) E > (6181) 4 > (6181) MyriaScreenII > (6181) http://myriascreen.com/ > (6181) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CCCn1cncc1)=N)C(NC(c1ccccc1)C)=O > (6181) [1-(3-imidazolylpropyl)-2-imino-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]pyri dino[1,2-a]pyrimidin-3-yl)]-N-(phenylethyl)carboxamide > (6181) 9 > (6181) 4 > (6181) 6 > (6181) -5.36872529983521 > (6181) 3.8128833770752 > (6181) 2 > (6181) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.0100 0.4900 0.0000 C 0 0 0 0 0 0 -0.0100 1.4900 0.0000 C 0 0 0 0 0 0 -0.8800 2.0000 0.0000 C 0 0 0 0 0 0 -1.7400 1.5000 0.0000 N 0 0 0 0 0 0 -1.7500 0.4900 0.0000 C 0 0 0 0 0 0 -0.8900 -0.0100 0.0000 N 0 0 0 0 0 0 -2.6100 0.0000 0.0000 C 0 0 0 0 0 0 -3.4700 0.4900 0.0000 C 0 0 0 0 0 0 -3.4700 1.5000 0.0000 C 0 0 0 0 0 0 -2.6100 2.0100 0.0000 C 0 0 0 0 0 0 -2.6100 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 3.0000 0.0000 O 0 0 0 0 0 0 0.8500 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 1.4900 0.0000 C 0 0 0 0 0 0 1.7300 0.4900 0.0000 C 0 0 0 0 0 0 0.8500 -0.0100 0.0000 N 0 0 0 0 0 0 0.8400 -1.0100 0.0000 C 0 0 0 0 0 0 1.6900 -1.5100 0.0000 C 0 0 0 0 0 0 1.6700 -2.5100 0.0000 O 0 0 0 0 0 0 0.8100 -3.0000 0.0000 C 0 0 0 0 0 0 -0.0600 -2.4900 0.0000 C 0 0 0 0 0 0 -0.0400 -1.4900 0.0000 O 0 0 0 0 0 0 2.5800 -0.0100 0.0000 N 0 0 0 0 0 0 2.5900 1.9800 0.0000 C 0 0 0 0 0 0 3.4700 2.4700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 24 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 24 25 3 0 M END > (6182) L362352 > (6182) C17H17N5O3 > (6182) 339.353881835938 > (6182) > (6182) 78 > (6182) F > (6182) 4 > (6182) MyriaScreenII > (6182) http://myriascreen.com/ > (6182) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CCOCCO)=N)C#N > (6182) 1-[2-(2-hydroxyethoxy)ethyl]-2-imino-10-methyl-5-oxo-1,6-dihydropyridino[2,3-d ]pyridino[1,2-a]pyrimidine-3-carbonitrile > (6182) 8 > (6182) 4 > (6182) 6 > (6182) -3.09454703330994 > (6182) -1.13664984703064 > (6182) 3 > (6182) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 2.0800 -0.9300 0.0000 N 0 0 0 0 0 0 1.7800 0.0300 0.0000 C 0 0 0 0 0 0 0.7900 0.0300 0.0000 C 0 0 0 0 0 0 0.4700 -0.9200 0.0000 C 0 0 0 0 0 0 1.2700 -1.5100 0.0000 N 0 0 0 0 0 0 1.2600 -2.5100 0.0000 C 0 0 0 0 0 0 0.3900 -3.0000 0.0000 C 0 0 0 0 0 0 0.3800 -4.0000 0.0000 C 0 0 0 0 0 0 1.2400 -4.5200 0.0000 C 0 0 0 0 0 0 2.1100 -4.0100 0.0000 C 0 0 0 0 0 0 2.1100 -3.0200 0.0000 C 0 0 0 0 0 0 0.2000 0.8500 0.0000 C 0 0 0 0 0 0 -0.8000 0.7600 0.0000 C 0 0 0 0 0 0 -1.3800 1.5700 0.0000 C 0 0 0 0 0 0 -1.0600 2.5100 0.0000 N 0 0 0 0 0 0 -1.8600 3.1000 0.0000 C 0 0 0 0 0 0 -2.6800 2.5300 0.0000 C 0 0 0 0 0 0 -2.3800 1.5700 0.0000 S 0 0 0 0 0 0 -3.5900 2.9400 0.0000 C 0 0 0 0 0 0 -3.6900 3.9300 0.0000 C 0 0 0 0 0 0 -2.8700 4.5200 0.0000 C 0 0 0 0 0 0 -1.9600 4.1000 0.0000 C 0 0 0 0 0 0 -1.2100 -0.1600 0.0000 C 0 0 0 0 0 0 -1.6200 -1.0700 0.0000 N 0 0 0 0 0 0 2.3700 0.8300 0.0000 C 0 0 0 0 0 0 3.3700 0.8300 0.0000 O 0 0 0 0 0 0 3.6900 1.7700 0.0000 C 0 0 0 0 0 0 2.8800 2.3700 0.0000 C 0 0 0 0 0 0 2.0700 1.7900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 25 1 0 3 4 2 0 3 12 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 16 22 1 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 3 0 25 26 1 0 25 29 2 0 26 27 1 0 27 28 2 0 28 29 1 0 M END > (6183) L362395 > (6183) C23H14N4OS > (6183) 394.456512451172 > (6183) > (6183) 78 > (6183) G > (6183) 4 > (6183) MyriaScreenII > (6183) http://myriascreen.com/ > (6183) n1c(c(/C=C(\c2nc3ccccc3s2)C#N)cn1c1ccccc1)c1occc1 > (6183) (2E)-2-benzothiazol-2-yl-3-(3-(2-furyl)-1-phenylpyrazol-4-yl)prop-2-enenitrile > (6183) 5 > (6183) 3 > (6183) 3 > (6183) -5.72904396057129 > (6183) 6.09180068969727 > (6183) 1 > (6183) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 1.7300 0.6300 0.0000 C 0 0 0 0 0 0 0.9200 0.0500 0.0000 N 0 0 0 0 0 0 1.2300 -0.9000 0.0000 C 0 0 0 0 0 0 2.2300 -0.9000 0.0000 C 0 0 0 0 0 0 2.5400 0.0400 0.0000 S 0 0 0 0 0 0 2.7200 -1.7700 0.0000 C 0 0 0 0 0 0 2.2200 -2.6300 0.0000 C 0 0 0 0 0 0 1.2200 -2.6300 0.0000 C 0 0 0 0 0 0 0.7300 -1.7600 0.0000 C 0 0 0 0 0 0 1.7300 1.6300 0.0000 C 0 0 0 0 0 0 0.8700 2.1300 0.0000 C 0 0 0 0 0 0 -0.0100 1.6400 0.0000 C 0 0 0 0 0 0 -0.8700 2.1400 0.0000 C 0 0 0 0 0 0 -1.7300 1.6400 0.0000 C 0 0 0 0 0 0 -1.7400 0.6400 0.0000 C 0 0 0 0 0 0 -0.8700 0.1300 0.0000 O 0 0 0 0 0 0 -0.0100 0.6300 0.0000 C 0 0 0 0 0 0 -2.6000 0.1300 0.0000 C 0 0 0 0 0 0 -3.4600 0.6300 0.0000 C 0 0 0 0 0 0 -3.4600 1.6300 0.0000 C 0 0 0 0 0 0 -2.6000 2.1400 0.0000 C 0 0 0 0 0 0 2.6000 2.1300 0.0000 C 0 0 0 0 0 0 3.4600 2.6300 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 2 0 10 22 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 1 0 14 21 2 0 15 16 1 0 15 18 2 0 16 17 1 0 18 19 1 0 19 20 2 0 20 21 1 0 22 23 3 0 M END > (6184) L363774 > (6184) C19H12N2OS > (6184) 316.383148193359 > (6184) > (6184) 78 > (6184) H > (6184) 4 > (6184) MyriaScreenII > (6184) http://myriascreen.com/ > (6184) c1(nc2ccccc2s1)/C(=C/C1=Cc2ccccc2OC1)C#N > (6184) 3-(2H-chromen-3-yl)(2Z)-2-benzothiazol-2-ylprop-2-enenitrile > (6184) 3 > (6184) 4 > (6184) 2 > (6184) -5.11520385742188 > (6184) 5.32337999343872 > (6184) 1 > (6184) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -1.7500 -1.2200 0.0000 C 0 0 0 0 0 0 -1.7500 -0.2200 0.0000 C 0 0 0 0 0 0 -2.6100 0.2900 0.0000 C 0 0 0 0 0 0 -3.4800 -0.2100 0.0000 N 0 0 0 0 0 0 -3.4900 -1.2200 0.0000 C 0 0 0 0 0 0 -2.6200 -1.7200 0.0000 N 0 0 0 0 0 0 -4.3400 -1.7200 0.0000 C 0 0 0 0 0 0 -5.2100 -1.2200 0.0000 C 0 0 0 0 0 0 -5.2100 -0.2100 0.0000 C 0 0 0 0 0 0 -4.3400 0.2900 0.0000 C 0 0 0 0 0 0 -2.6100 1.2900 0.0000 O 0 0 0 0 0 0 -0.8800 0.2800 0.0000 C 0 0 0 0 0 0 -0.0100 -0.2300 0.0000 C 0 0 0 0 0 0 -0.0200 -1.2300 0.0000 C 0 0 0 0 0 0 -0.8900 -1.7200 0.0000 N 0 0 0 0 0 0 -0.8900 -2.7200 0.0000 C 0 0 0 0 0 0 -0.0400 -3.2200 0.0000 C 0 0 0 0 0 0 0.8700 -2.8100 0.0000 C 0 0 0 0 0 0 0.8400 -1.7300 0.0000 N 0 0 0 0 0 0 0.8500 0.2600 0.0000 C 0 0 0 0 0 0 1.7200 -0.2400 0.0000 O 0 0 0 0 0 0 0.8600 1.2700 0.0000 N 0 0 0 0 0 0 1.7300 1.7600 0.0000 C 0 0 0 0 0 0 2.5900 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7400 0.0000 N 0 0 0 0 0 0 3.4700 2.7400 0.0000 C 0 0 0 0 0 0 4.3500 3.2200 0.0000 C 0 0 0 0 0 0 5.2100 2.7100 0.0000 O 0 0 0 0 0 0 5.1900 1.7100 0.0000 C 0 0 0 0 0 0 4.3200 1.2200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 20 1 0 14 15 1 0 14 19 2 0 15 16 1 0 16 17 1 0 17 18 2 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 30 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (6185) L364169 > (6185) C21H24N6O3 > (6185) 408.460205078125 > (6185) > (6185) 78 > (6185) A > (6185) 5 > (6185) MyriaScreenII > (6185) http://myriascreen.com/ > (6185) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CC=C)=N)C(=O)NCCN1CCOCC1 > (6185) (2-imino-5-oxo-1-prop-2-enyl(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimidi n-3-yl))-N-(2-morpholin-4-ylethyl)carboxamide > (6185) 9 > (6185) 4 > (6185) 5 > (6185) -3.92998433113098 > (6185) 0.361254751682281 > (6185) 3 > (6185) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -1.7500 0.0300 0.0000 C 0 0 0 0 0 0 -1.7500 1.0200 0.0000 C 0 0 0 0 0 0 -2.6100 1.5400 0.0000 C 0 0 0 0 0 0 -3.4800 1.0300 0.0000 N 0 0 0 0 0 0 -3.4900 0.0300 0.0000 C 0 0 0 0 0 0 -2.6200 -0.4700 0.0000 N 0 0 0 0 0 0 -4.3500 -0.4700 0.0000 C 0 0 0 0 0 0 -5.2100 0.0300 0.0000 C 0 0 0 0 0 0 -5.2100 1.0300 0.0000 C 0 0 0 0 0 0 -4.3500 1.5400 0.0000 C 0 0 0 0 0 0 -2.6100 2.5400 0.0000 O 0 0 0 0 0 0 -0.8800 1.5300 0.0000 C 0 0 0 0 0 0 -0.0100 1.0200 0.0000 C 0 0 0 0 0 0 -0.0200 0.0200 0.0000 C 0 0 0 0 0 0 -0.8900 -0.4700 0.0000 N 0 0 0 0 0 0 -0.8900 -1.4700 0.0000 C 0 0 0 0 0 0 -0.0400 -1.9800 0.0000 C 0 0 0 0 0 0 -0.0400 -2.9700 0.0000 C 0 0 0 0 0 0 0.8100 -3.4700 0.0000 O 0 0 0 0 0 0 0.8100 -4.4700 0.0000 C 0 0 0 0 0 0 0.8400 -0.4900 0.0000 N 0 0 0 0 0 0 0.8500 1.5100 0.0000 C 0 0 0 0 0 0 1.7200 1.0000 0.0000 O 0 0 0 0 0 0 0.8600 2.5100 0.0000 N 0 0 0 0 0 0 1.7300 3.0100 0.0000 C 0 0 0 0 0 0 2.5900 2.4900 0.0000 C 0 0 0 0 0 0 3.4600 2.9900 0.0000 N 0 0 0 0 0 0 4.3200 2.4700 0.0000 C 0 0 0 0 0 0 5.1900 2.9500 0.0000 C 0 0 0 0 0 0 5.2100 3.9500 0.0000 O 0 0 0 0 0 0 4.3500 4.4700 0.0000 C 0 0 0 0 0 0 3.4700 3.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 22 1 0 14 15 1 0 14 21 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 32 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 M END > (6186) L364185 > (6186) C22H28N6O4 > (6186) 440.502349853516 > (6186) > (6186) 78 > (6186) B > (6186) 5 > (6186) MyriaScreenII > (6186) http://myriascreen.com/ > (6186) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CCCOC)=N)C(=O)NCCN1CCOCC1 > (6186) [2-imino-1-(3-methoxypropyl)-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]py rimidin-3-yl)]-N-(2-morpholin-4-ylethyl)carboxamide > (6186) 10 > (6186) 4 > (6186) 7 > (6186) -3.91083121299744 > (6186) -0.186807200312614 > (6186) 4 > (6186) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -1.7500 -1.2200 0.0000 C 0 0 0 0 0 0 -1.7500 -0.2200 0.0000 C 0 0 0 0 0 0 -2.6100 0.2900 0.0000 C 0 0 0 0 0 0 -3.4800 -0.2100 0.0000 N 0 0 0 0 0 0 -3.4900 -1.2200 0.0000 C 0 0 0 0 0 0 -2.6200 -1.7200 0.0000 N 0 0 0 0 0 0 -4.3400 -1.7200 0.0000 C 0 0 0 0 0 0 -5.2100 -1.2200 0.0000 C 0 0 0 0 0 0 -5.2100 -0.2100 0.0000 C 0 0 0 0 0 0 -4.3400 0.2900 0.0000 C 0 0 0 0 0 0 -2.6100 1.2900 0.0000 O 0 0 0 0 0 0 -0.8800 0.2800 0.0000 C 0 0 0 0 0 0 -0.0100 -0.2300 0.0000 C 0 0 0 0 0 0 -0.0200 -1.2300 0.0000 C 0 0 0 0 0 0 -0.8900 -1.7200 0.0000 N 0 0 0 0 0 0 -0.8900 -2.7200 0.0000 C 0 0 0 0 0 0 -0.0400 -3.2200 0.0000 C 0 0 0 0 0 0 0.8400 -1.7300 0.0000 N 0 0 0 0 0 0 0.8500 0.2600 0.0000 C 0 0 0 0 0 0 1.7200 -0.2400 0.0000 O 0 0 0 0 0 0 0.8600 1.2700 0.0000 N 0 0 0 0 0 0 1.7300 1.7600 0.0000 C 0 0 0 0 0 0 2.5900 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7400 0.0000 N 0 0 0 0 0 0 3.4700 2.7400 0.0000 C 0 0 0 0 0 0 4.3500 3.2200 0.0000 C 0 0 0 0 0 0 5.2100 2.7100 0.0000 O 0 0 0 0 0 0 5.1900 1.7100 0.0000 C 0 0 0 0 0 0 4.3200 1.2200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 19 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 29 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > (6187) L364193 > (6187) C20H24N6O3 > (6187) 396.449188232422 > (6187) > (6187) 78 > (6187) C > (6187) 5 > (6187) MyriaScreenII > (6187) http://myriascreen.com/ > (6187) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CC)=N)C(=O)NCCN1CCOCC1 > (6187) (1-ethyl-2-imino-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimidin-3-yl ))-N-(2-morpholin-4-ylethyl)carboxamide > (6187) 9 > (6187) 4 > (6187) 4 > (6187) -3.76866221427917 > (6187) 5.82578741014004E-02 > (6187) 3 > (6187) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 -1.7400 1.0000 0.0000 C 0 0 0 0 0 0 -1.7400 2.0000 0.0000 C 0 0 0 0 0 0 -2.6100 2.5100 0.0000 C 0 0 0 0 0 0 -3.4700 2.0000 0.0000 N 0 0 0 0 0 0 -3.4800 1.0000 0.0000 C 0 0 0 0 0 0 -2.6100 0.5000 0.0000 N 0 0 0 0 0 0 -4.3400 0.5000 0.0000 C 0 0 0 0 0 0 -5.2100 1.0000 0.0000 C 0 0 0 0 0 0 -5.2100 2.0000 0.0000 C 0 0 0 0 0 0 -4.3400 2.5100 0.0000 C 0 0 0 0 0 0 -4.3400 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6100 3.5100 0.0000 O 0 0 0 0 0 0 -0.8700 2.5100 0.0000 C 0 0 0 0 0 0 -0.0100 1.9900 0.0000 C 0 0 0 0 0 0 -0.0100 0.9900 0.0000 C 0 0 0 0 0 0 -0.8900 0.5000 0.0000 N 0 0 0 0 0 0 -0.8900 -0.4900 0.0000 C 0 0 0 0 0 0 -0.0400 -1.0000 0.0000 C 0 0 0 0 0 0 -0.0400 -1.9900 0.0000 N 0 0 0 0 0 0 -0.9000 -2.4800 0.0000 C 0 0 0 0 0 0 -0.9100 -3.4700 0.0000 C 0 0 0 0 0 0 -0.0500 -3.9800 0.0000 O 0 0 0 0 0 0 0.8200 -3.5000 0.0000 C 0 0 0 0 0 0 0.8300 -2.4900 0.0000 C 0 0 0 0 0 0 0.8600 0.4800 0.0000 N 0 0 0 0 0 0 0.8600 2.4900 0.0000 C 0 0 0 0 0 0 1.7200 1.9800 0.0000 O 0 0 0 0 0 0 0.8600 3.4900 0.0000 N 0 0 0 0 0 0 1.7300 3.9800 0.0000 C 0 0 0 0 0 0 2.6000 3.4800 0.0000 C 0 0 0 0 0 0 3.4600 3.9700 0.0000 C 0 0 0 0 0 0 4.3300 3.4700 0.0000 O 0 0 0 0 0 0 5.2100 3.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 26 1 0 15 16 1 0 15 25 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 M END > (6188) L364274 > (6188) C23H30N6O4 > (6188) 454.529235839844 > (6188) > (6188) 78 > (6188) D > (6188) 5 > (6188) MyriaScreenII > (6188) http://myriascreen.com/ > (6188) c12c(c(=O)n3c(n2)c(ccc3)C)cc(c(n1CCN1CCOCC1)=N)C(=O)NCCCOC > (6188) [2-imino-10-methyl-1-(2-morpholin-4-ylethyl)-5-oxo(1,6-dihydropyridino[2,3-d]p yridino[1,2-a]pyrimidin-3-yl)]-N-(3-methoxypropyl)carboxamide > (6188) 10 > (6188) 4 > (6188) 7 > (6188) -4.14544200897217 > (6188) 0.324215471744537 > (6188) 4 > (6188) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -1.2200 0.2600 0.0000 C 0 0 0 0 0 0 -1.2200 1.2600 0.0000 C 0 0 0 0 0 0 -2.0900 1.7600 0.0000 C 0 0 0 0 0 0 -2.9600 1.2600 0.0000 N 0 0 0 0 0 0 -2.9600 0.2600 0.0000 C 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 N 0 0 0 0 0 0 -3.8200 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6900 0.2600 0.0000 C 0 0 0 0 0 0 -4.6900 1.2600 0.0000 C 0 0 0 0 0 0 -3.8200 1.7700 0.0000 C 0 0 0 0 0 0 -3.8200 -1.2400 0.0000 C 0 0 0 0 0 0 -2.0900 2.7700 0.0000 O 0 0 0 0 0 0 -0.3600 1.7600 0.0000 C 0 0 0 0 0 0 0.5100 1.2500 0.0000 C 0 0 0 0 0 0 0.5000 0.2500 0.0000 C 0 0 0 0 0 0 -0.3700 -0.2400 0.0000 N 0 0 0 0 0 0 -0.3700 -1.2300 0.0000 C 0 0 0 0 0 0 0.4800 -1.7400 0.0000 C 0 0 0 0 0 0 0.4800 -2.7400 0.0000 O 0 0 0 0 0 0 1.3400 -3.2400 0.0000 C 0 0 0 0 0 0 2.2100 -2.7400 0.0000 C 0 0 0 0 0 0 3.0600 -3.2400 0.0000 O 0 0 0 0 0 0 1.3700 -0.2600 0.0000 N 0 0 0 0 0 0 1.3800 1.7500 0.0000 C 0 0 0 0 0 0 1.3800 2.7400 0.0000 N 0 0 0 0 0 0 2.2500 3.2400 0.0000 C 0 0 0 0 0 0 3.1100 2.7400 0.0000 C 0 0 0 0 0 0 3.2100 1.7500 0.0000 O 0 0 0 0 0 0 4.1900 1.5400 0.0000 C 0 0 0 0 0 0 4.6900 2.3900 0.0000 C 0 0 0 0 0 0 4.0300 3.1500 0.0000 C 0 0 0 0 0 0 2.2400 1.2400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 24 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 24 25 1 0 24 32 2 0 25 26 1 0 26 27 1 0 27 28 1 0 27 31 1 0 28 29 1 0 29 30 1 0 30 31 1 0 M END > (6189) L364290 > (6189) C22H27N5O5 > (6189) 441.487091064453 > (6189) > (6189) 78 > (6189) E > (6189) 5 > (6189) MyriaScreenII > (6189) http://myriascreen.com/ > (6189) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CCOCCO)=N)C(NCC1OCCC1)=O > (6189) {1-[2-(2-hydroxyethoxy)ethyl]-2-imino-10-methyl-5-oxo(1,6-dihydropyridino[2,3- d]pyridino[1,2-a]pyrimidin-3-yl)}-N-(oxolan-2-ylmethyl)carboxamide > (6189) 10 > (6189) 4 > (6189) 9 > (6189) -3.82885003089905 > (6189) -0.112553596496582 > (6189) 5 > (6189) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 0.0000 1.2400 0.0000 C 0 0 0 0 0 0 0.0000 2.2400 0.0000 C 0 0 0 0 0 0 -0.8600 2.7400 0.0000 C 0 0 0 0 0 0 -1.7300 2.2400 0.0000 N 0 0 0 0 0 0 -1.7400 1.2400 0.0000 C 0 0 0 0 0 0 -0.8700 0.7400 0.0000 N 0 0 0 0 0 0 -2.6000 0.7400 0.0000 C 0 0 0 0 0 0 -3.4700 1.2400 0.0000 C 0 0 0 0 0 0 -3.4700 2.2400 0.0000 C 0 0 0 0 0 0 -2.6000 2.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8600 3.7500 0.0000 O 0 0 0 0 0 0 0.8700 2.7400 0.0000 C 0 0 0 0 0 0 1.7400 2.2300 0.0000 C 0 0 0 0 0 0 1.7300 1.2300 0.0000 C 0 0 0 0 0 0 0.8500 0.7400 0.0000 N 0 0 0 0 0 0 0.8500 -0.2500 0.0000 C 0 0 0 0 0 0 1.7100 -0.7700 0.0000 C 0 0 0 0 0 0 1.7100 -1.7600 0.0000 N 0 0 0 0 0 0 0.8400 -2.2500 0.0000 C 0 0 0 0 0 0 0.8300 -3.2400 0.0000 C 0 0 0 0 0 0 1.6900 -3.7500 0.0000 O 0 0 0 0 0 0 2.5600 -3.2600 0.0000 C 0 0 0 0 0 0 2.5700 -2.2600 0.0000 C 0 0 0 0 0 0 2.6000 0.7200 0.0000 N 0 0 0 0 0 0 2.6000 2.7300 0.0000 C 0 0 0 0 0 0 3.4700 2.2200 0.0000 O 0 0 0 0 0 0 2.6000 3.7200 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 26 1 0 15 16 1 0 15 25 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 26 27 2 0 26 28 1 0 M END > (6190) L364347 > (6190) C19H22N6O3 > (6190) 382.422332763672 > (6190) > (6190) 78 > (6190) F > (6190) 5 > (6190) MyriaScreenII > (6190) http://myriascreen.com/ > (6190) c12c(c(=O)n3c(n2)c(ccc3)C)cc(c(n1CCN1CCOCC1)=N)C(=O)N > (6190) 2-imino-10-methyl-1-(2-morpholin-4-ylethyl)-5-oxo-1,6-dihydropyridino[2,3-d]py ridino[1,2-a]pyrimidine-3-carboxamide > (6190) 9 > (6190) 4 > (6190) 3 > (6190) -3.42747449874878 > (6190) -0.430515080690384 > (6190) 3 > (6190) 3 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.0100 0.0000 C 0 0 0 0 0 0 -0.8700 2.5100 0.0000 C 0 0 0 0 0 0 -1.7300 2.0100 0.0000 N 0 0 0 0 0 0 -1.7400 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 N 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -3.4700 1.0000 0.0000 C 0 0 0 0 0 0 -3.4700 2.0100 0.0000 C 0 0 0 0 0 0 -2.6000 2.5100 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 3.5100 0.0000 O 0 0 0 0 0 0 0.8700 2.5100 0.0000 C 0 0 0 0 0 0 1.7300 1.9900 0.0000 C 0 0 0 0 0 0 1.7300 0.9900 0.0000 C 0 0 0 0 0 0 0.8500 0.5000 0.0000 N 0 0 0 0 0 0 0.8500 -0.4900 0.0000 C 0 0 0 0 0 0 1.7000 -1.0000 0.0000 C 0 0 0 0 0 0 1.7000 -2.0000 0.0000 N 0 0 0 0 0 0 0.8400 -2.4800 0.0000 C 0 0 0 0 0 0 0.8300 -3.4700 0.0000 C 0 0 0 0 0 0 1.6900 -3.9800 0.0000 O 0 0 0 0 0 0 2.5600 -3.5000 0.0000 C 0 0 0 0 0 0 2.5700 -2.4900 0.0000 C 0 0 0 0 0 0 2.6000 0.4800 0.0000 N 0 0 0 0 0 0 2.6000 2.4900 0.0000 C 0 0 0 0 0 0 3.4600 1.9800 0.0000 O 0 0 0 0 0 0 2.6000 3.4900 0.0000 N 0 0 0 0 0 0 3.4700 3.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 26 1 0 15 16 1 0 15 25 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 26 27 2 0 26 28 1 0 28 29 1 0 M END > (6191) L364460 > (6191) C20H24N6O3 > (6191) 396.449188232422 > (6191) > (6191) 78 > (6191) G > (6191) 5 > (6191) MyriaScreenII > (6191) http://myriascreen.com/ > (6191) c12c(c(=O)n3c(n2)c(ccc3)C)cc(c(n1CCN1CCOCC1)=N)C(=O)NC > (6191) [2-imino-10-methyl-1-(2-morpholin-4-ylethyl)-5-oxo(1,6-dihydropyridino[2,3-d]p yridino[1,2-a]pyrimidin-3-yl)]-N-methylcarboxamide > (6191) 9 > (6191) 4 > (6191) 3 > (6191) -3.78293633460999 > (6191) 7.27025717496872E-02 > (6191) 3 > (6191) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.3200 -0.6100 0.0000 N 0 0 0 0 0 0 -2.2700 -0.9100 0.0000 C 0 0 0 0 0 0 -2.8400 -0.1400 0.0000 N 0 0 0 0 0 0 -2.2900 0.6700 0.0000 N 0 0 0 0 0 0 -1.3200 0.3700 0.0000 C 0 0 0 0 0 0 -0.4600 0.8800 0.0000 S 0 0 0 0 0 0 0.4100 0.3700 0.0000 C 0 0 0 0 0 0 1.2800 0.8800 0.0000 C 0 0 0 0 0 0 1.2800 1.8700 0.0000 C 0 0 0 0 0 0 2.1500 2.3900 0.0000 C 0 0 0 0 0 0 3.0100 1.8700 0.0000 C 0 0 0 0 0 0 3.0100 0.8800 0.0000 C 0 0 0 0 0 0 2.1300 0.3700 0.0000 C 0 0 0 0 0 0 3.8800 2.4100 0.0000 O 0 0 0 0 0 0 3.8800 3.4100 0.0000 C 0 0 0 0 0 0 -2.6800 -1.8300 0.0000 C 0 0 0 0 0 0 -3.6700 -1.9300 0.0000 O 0 0 0 0 0 0 -3.8800 -2.9300 0.0000 C 0 0 0 0 0 0 -3.0400 -3.4100 0.0000 C 0 0 0 0 0 0 -2.2900 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4900 -1.2100 0.0000 C 0 0 0 0 0 0 -0.6000 -2.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 1 0 M END > (6192) L366447 > (6192) C16H17N3O2S > (6192) 315.39599609375 > (6192) > (6192) 78 > (6192) H > (6192) 5 > (6192) MyriaScreenII > (6192) http://myriascreen.com/ > (6192) n1(c(nnc1SCc1ccc(cc1)OC)c1occc1)CC > (6192) 1-[(4-ethyl-5-(2-furyl)(1,2,4-triazol-3-ylthio))methyl]-4-methoxybenzene > (6192) 5 > (6192) 4 > (6192) 4 > (6192) -4.73682451248169 > (6192) 4.36154174804688 > (6192) 2 > (6192) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.9800 -0.7000 0.0000 N 0 0 0 0 0 0 1.7300 -1.3900 0.0000 C 0 0 0 0 0 0 1.3300 -2.3000 0.0000 N 0 0 0 0 0 0 0.3200 -2.2000 0.0000 N 0 0 0 0 0 0 0.1100 -1.2100 0.0000 C 0 0 0 0 0 0 -0.7600 -0.7000 0.0000 S 0 0 0 0 0 0 -0.7600 0.2900 0.0000 C 0 0 0 0 0 0 -1.6400 0.8000 0.0000 C 0 0 0 0 0 0 -2.5100 0.2900 0.0000 C 0 0 0 0 0 0 -3.3800 0.8000 0.0000 C 0 0 0 0 0 0 -4.2500 0.2900 0.0000 Cl 0 0 0 0 0 0 -3.3800 1.7900 0.0000 C 0 0 0 0 0 0 -2.5100 2.3000 0.0000 C 0 0 0 0 0 0 -1.6700 1.8100 0.0000 C 0 0 0 0 0 0 2.7000 -1.2100 0.0000 C 0 0 0 0 0 0 3.3200 -2.0000 0.0000 O 0 0 0 0 0 0 4.2500 -1.6300 0.0000 C 0 0 0 0 0 0 4.2000 -0.6700 0.0000 C 0 0 0 0 0 0 3.2400 -0.4000 0.0000 C 0 0 0 0 0 0 1.1000 0.2900 0.0000 C 0 0 0 0 0 0 2.0400 0.6800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 1 0 M END > (6193) L366978 > (6193) C15H14ClN3OS > (6193) 319.814483642578 > (6193) > (6193) 78 > (6193) A > (6193) 6 > (6193) MyriaScreenII > (6193) http://myriascreen.com/ > (6193) n1(c(nnc1SCc1cc(Cl)ccc1)c1occc1)CC > (6193) 3-[(3-chlorophenyl)methylthio]-4-ethyl-5-(2-furyl)-1,2,4-triazole > (6193) 4 > (6193) 4 > (6193) 5 > (6193) -4.89969062805176 > (6193) 5.01681709289551 > (6193) 1 > (6193) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.2200 1.6700 0.0000 N 0 0 0 0 0 0 0.5100 2.6100 0.0000 C 0 0 0 0 0 0 1.5000 2.6400 0.0000 N 0 0 0 0 0 0 1.8200 1.6700 0.0000 N 0 0 0 0 0 0 1.0500 1.1000 0.0000 C 0 0 0 0 0 0 1.1200 0.1000 0.0000 S 0 0 0 0 0 0 0.2800 -0.4700 0.0000 C 0 0 0 0 0 0 0.3600 -1.4700 0.0000 C 0 0 0 0 0 0 -0.4800 -2.0400 0.0000 C 0 0 0 0 0 0 -0.4200 -3.0200 0.0000 C 0 0 0 0 0 0 0.4900 -3.4600 0.0000 C 0 0 0 0 0 0 0.5500 -4.4500 0.0000 C 0 0 0 0 0 0 -0.3000 -5.0300 0.0000 C 0 0 0 0 0 0 -1.1700 -4.5700 0.0000 C 0 0 0 0 0 0 -1.2400 -3.5800 0.0000 C 0 0 0 0 0 0 -0.1800 3.3300 0.0000 C 0 0 0 0 0 0 0.1300 4.3000 0.0000 N 0 0 0 0 0 0 -0.5400 5.0300 0.0000 C 0 0 0 0 0 0 -1.5200 4.8000 0.0000 C 0 0 0 0 0 0 -1.8200 3.8500 0.0000 C 0 0 0 0 0 0 -1.1400 3.1200 0.0000 C 0 0 0 0 0 0 -0.7500 1.3400 0.0000 C 0 0 0 0 0 0 -0.9600 0.3400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 22 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 1 0 M END > (6194) L367206 > (6194) C18H18N4S > (6194) 322.433868408203 > (6194) > (6194) 78 > (6194) B > (6194) 6 > (6194) MyriaScreenII > (6194) http://myriascreen.com/ > (6194) n1(c(nnc1SC\C=C\c1ccccc1)c1ncccc1)CC > (6194) 3-((2E)-3-phenylprop-2-enylthio)-4-ethyl-5-(2-pyridyl)-1,2,4-triazole > (6194) 4 > (6194) 4 > (6194) 5 > (6194) -5.03799676895142 > (6194) 4.86533832550049 > (6194) 0 > (6194) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.2300 1.6600 0.0000 N 0 0 0 0 0 0 0.5200 2.6100 0.0000 C 0 0 0 0 0 0 1.5100 2.6100 0.0000 N 0 0 0 0 0 0 1.8300 1.6700 0.0000 N 0 0 0 0 0 0 1.0600 1.1000 0.0000 C 0 0 0 0 0 0 1.1300 0.0800 0.0000 S 0 0 0 0 0 0 0.2900 -0.4700 0.0000 C 0 0 0 0 0 0 0.3700 -1.4600 0.0000 C 0 0 0 0 0 0 1.2500 -1.9200 0.0000 C 0 0 0 0 0 0 1.3300 -2.9100 0.0000 C 0 0 0 0 0 0 0.5000 -3.4600 0.0000 C 0 0 0 0 0 0 -0.4100 -3.0300 0.0000 C 0 0 0 0 0 0 -0.4700 -2.0400 0.0000 C 0 0 0 0 0 0 0.5600 -4.4700 0.0000 O 0 0 0 0 0 0 -0.2900 -5.0100 0.0000 C 0 0 0 0 0 0 -0.1700 3.3300 0.0000 C 0 0 0 0 0 0 -1.1300 3.1100 0.0000 C 0 0 0 0 0 0 -1.8300 3.8500 0.0000 N 0 0 0 0 0 0 -1.5200 4.7800 0.0000 C 0 0 0 0 0 0 -0.5300 5.0100 0.0000 C 0 0 0 0 0 0 0.1400 4.2700 0.0000 C 0 0 0 0 0 0 -0.7400 1.3400 0.0000 C 0 0 0 0 0 0 -0.9500 0.3500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 22 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 22 23 1 0 M END > (6195) L368067 > (6195) C17H18N4OS > (6195) 326.422271728516 > (6195) > (6195) 78 > (6195) C > (6195) 6 > (6195) MyriaScreenII > (6195) http://myriascreen.com/ > (6195) n1(c(nnc1SCc1ccc(cc1)OC)c1cnccc1)CC > (6195) 1-[(4-ethyl-5-(3-pyridyl)(1,2,4-triazol-3-ylthio))methyl]-4-methoxybenzene > (6195) 5 > (6195) 4 > (6195) 4 > (6195) -4.59784841537476 > (6195) 3.48438096046448 > (6195) 1 > (6195) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.2300 1.6600 0.0000 N 0 0 0 0 0 0 0.5200 2.6100 0.0000 C 0 0 0 0 0 0 1.5100 2.6100 0.0000 N 0 0 0 0 0 0 1.8300 1.6700 0.0000 N 0 0 0 0 0 0 1.0600 1.1000 0.0000 C 0 0 0 0 0 0 1.1300 0.0800 0.0000 S 0 0 0 0 0 0 0.2900 -0.4700 0.0000 C 0 0 0 0 0 0 0.3700 -1.4600 0.0000 C 0 0 0 0 0 0 1.2500 -1.9200 0.0000 C 0 0 0 0 0 0 1.3300 -2.9100 0.0000 C 0 0 0 0 0 0 0.5000 -3.4600 0.0000 C 0 0 0 0 0 0 -0.4100 -3.0300 0.0000 C 0 0 0 0 0 0 -0.4700 -2.0400 0.0000 C 0 0 0 0 0 0 0.5600 -4.4700 0.0000 O 0 0 0 0 0 0 -0.2900 -5.0100 0.0000 C 0 0 0 0 0 0 -0.1700 3.3300 0.0000 C 0 0 0 0 0 0 0.1400 4.2700 0.0000 C 0 0 0 0 0 0 -0.5300 5.0100 0.0000 C 0 0 0 0 0 0 -1.5200 4.7800 0.0000 N 0 0 0 0 0 0 -1.8300 3.8500 0.0000 C 0 0 0 0 0 0 -1.1300 3.1100 0.0000 C 0 0 0 0 0 0 -0.7400 1.3400 0.0000 C 0 0 0 0 0 0 -0.9500 0.3500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 22 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 1 0 M END > (6196) L368792 > (6196) C17H18N4OS > (6196) 326.422271728516 > (6196) > (6196) 78 > (6196) D > (6196) 6 > (6196) MyriaScreenII > (6196) http://myriascreen.com/ > (6196) n1(c(nnc1SCc1ccc(cc1)OC)c1ccncc1)CC > (6196) 1-[(4-ethyl-5-(4-pyridyl)(1,2,4-triazol-3-ylthio))methyl]-4-methoxybenzene > (6196) 5 > (6196) 4 > (6196) 3 > (6196) -4.58065795898438 > (6196) 3.42122983932495 > (6196) 1 > (6196) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.1200 1.3100 0.0000 N 0 0 0 0 0 0 0.4300 2.2600 0.0000 C 0 0 0 0 0 0 1.4300 2.2600 0.0000 N 0 0 0 0 0 0 1.7400 1.3100 0.0000 N 0 0 0 0 0 0 0.9400 0.7200 0.0000 C 0 0 0 0 0 0 0.9400 -0.2700 0.0000 S 0 0 0 0 0 0 0.0700 -0.7800 0.0000 C 0 0 0 0 0 0 0.0700 -1.7800 0.0000 C 0 0 0 0 0 0 -0.7900 -2.2800 0.0000 C 0 0 0 0 0 0 -0.7900 -3.2900 0.0000 C 0 0 0 0 0 0 0.0700 -3.7900 0.0000 C 0 0 0 0 0 0 0.0700 -4.7900 0.0000 F 0 0 0 0 0 0 0.9400 -3.2900 0.0000 C 0 0 0 0 0 0 0.9400 -2.2800 0.0000 C 0 0 0 0 0 0 -0.1600 3.0700 0.0000 C 0 0 0 0 0 0 -1.1500 2.9600 0.0000 C 0 0 0 0 0 0 -1.7400 3.7700 0.0000 C 0 0 0 0 0 0 -1.3300 4.6800 0.0000 N 0 0 0 0 0 0 -0.3400 4.7900 0.0000 C 0 0 0 0 0 0 0.2500 3.9800 0.0000 C 0 0 0 0 0 0 -0.8200 1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (6197) L404683 > (6197) C15H13FN4S > (6197) 300.359588623047 > (6197) > (6197) 78 > (6197) E > (6197) 6 > (6197) MyriaScreenII > (6197) http://myriascreen.com/ > (6197) n1(c(nnc1SCc1ccc(F)cc1)c1ccncc1)C > (6197) 3-[(4-fluorophenyl)methylthio]-4-methyl-5-(4-pyridyl)-1,2,4-triazole > (6197) 4 > (6197) 4 > (6197) 2 > (6197) -4.28145122528076 > (6197) 3.04033970832825 > (6197) 0 > (6197) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.8200 0.7500 0.0000 N 0 0 0 0 0 0 1.1300 1.7000 0.0000 C 0 0 0 0 0 0 2.1300 1.7000 0.0000 N 0 0 0 0 0 0 2.4400 0.7500 0.0000 N 0 0 0 0 0 0 1.6300 0.1700 0.0000 C 0 0 0 0 0 0 1.6300 -0.8300 0.0000 S 0 0 0 0 0 0 0.7700 -1.3300 0.0000 C 0 0 0 0 0 0 0.7700 -2.3300 0.0000 C 0 0 0 0 0 0 -0.1000 -2.8400 0.0000 C 0 0 0 0 0 0 -0.1000 -3.8400 0.0000 C 0 0 0 0 0 0 -0.9600 -4.3300 0.0000 C 0 0 0 0 0 0 -0.9600 -5.3400 0.0000 C 0 0 0 0 0 0 -0.1000 -5.8400 0.0000 C 0 0 0 0 0 0 0.7700 -5.3400 0.0000 C 0 0 0 0 0 0 0.7700 -4.3300 0.0000 C 0 0 0 0 0 0 0.5400 2.5100 0.0000 C 0 0 0 0 0 0 -0.4500 2.4000 0.0000 C 0 0 0 0 0 0 -1.0400 3.2100 0.0000 C 0 0 0 0 0 0 -0.6400 4.1200 0.0000 C 0 0 0 0 0 0 0.3600 4.2300 0.0000 C 0 0 0 0 0 0 0.9500 3.4200 0.0000 C 0 0 0 0 0 0 -1.2200 4.9300 0.0000 O 0 0 0 0 0 0 -0.8200 5.8400 0.0000 C 0 0 0 0 0 0 -2.0300 3.1100 0.0000 O 0 0 0 0 0 0 -2.4400 2.1900 0.0000 C 0 0 0 0 0 0 -0.1300 0.4400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 26 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 24 25 1 0 M END > (6198) L405043 > (6198) C19H20N4O2S > (6198) 368.459564208984 > (6198) > (6198) 78 > (6198) F > (6198) 6 > (6198) MyriaScreenII > (6198) http://myriascreen.com/ > (6198) n1(c(nnc1SC\C=C\c1ccccc1)c1cc(OC)c(cc1)OC)N > (6198) 3-((2E)-3-phenylprop-2-enylthio)-5-(3,4-dimethoxyphenyl)-1,2,4-triazole-4-ylam ine > (6198) 6 > (6198) 4 > (6198) 6 > (6198) -5.089271068573 > (6198) 5.05263519287109 > (6198) 2 > (6198) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.4500 1.2100 0.0000 N 0 0 0 0 0 0 0.7500 2.1600 0.0000 C 0 0 0 0 0 0 1.7500 2.1600 0.0000 N 0 0 0 0 0 0 2.0600 1.2100 0.0000 N 0 0 0 0 0 0 1.2600 0.6200 0.0000 C 0 0 0 0 0 0 1.2600 -0.3800 0.0000 S 0 0 0 0 0 0 2.1200 -0.8800 0.0000 C 0 0 0 0 0 0 2.1200 -1.8800 0.0000 C 0 0 0 0 0 0 3.0000 -2.3800 0.0000 C 0 0 0 0 0 0 3.0000 -3.3900 0.0000 C 0 0 0 0 0 0 2.1200 -3.8900 0.0000 C 0 0 0 0 0 0 1.2600 -3.3900 0.0000 C 0 0 0 0 0 0 1.2600 -2.3800 0.0000 C 0 0 0 0 0 0 2.1200 -4.8900 0.0000 O 0 0 0 0 0 0 2.9900 -5.3900 0.0000 C 0 0 0 0 0 0 0.1600 2.9700 0.0000 C 0 0 0 0 0 0 -0.8300 2.8600 0.0000 C 0 0 0 0 0 0 -1.4200 3.6700 0.0000 C 0 0 0 0 0 0 -1.0100 4.5800 0.0000 C 0 0 0 0 0 0 -0.0200 4.6900 0.0000 C 0 0 0 0 0 0 0.5700 3.8800 0.0000 C 0 0 0 0 0 0 -1.6000 5.3900 0.0000 O 0 0 0 0 0 0 -2.6000 5.2800 0.0000 C 0 0 0 0 0 0 -2.4100 3.5600 0.0000 O 0 0 0 0 0 0 -3.0000 4.3700 0.0000 C 0 0 0 0 0 0 -0.5000 0.9000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 26 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 24 25 1 0 M END > (6199) L405337 > (6199) C18H20N4O3S > (6199) 372.447967529297 > (6199) > (6199) 78 > (6199) G > (6199) 6 > (6199) MyriaScreenII > (6199) http://myriascreen.com/ > (6199) n1(c(nnc1SCc1ccc(cc1)OC)c1cc(OC)c(cc1)OC)N > (6199) 5-(3,4-dimethoxyphenyl)-3-[(4-methoxyphenyl)methylthio]-1,2,4-triazole-4-ylami ne > (6199) 7 > (6199) 4 > (6199) 5 > (6199) -4.76623773574829 > (6199) 4.1017689704895 > (6199) 3 > (6199) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.9800 -0.6400 0.0000 N 0 0 0 0 0 0 -1.9600 -0.8400 0.0000 C 0 0 0 0 0 0 -2.4600 0.0200 0.0000 N 0 0 0 0 0 0 -1.7900 0.7700 0.0000 N 0 0 0 0 0 0 -0.8800 0.3500 0.0000 C 0 0 0 0 0 0 -0.0100 0.8500 0.0000 S 0 0 0 0 0 0 0.8500 0.3500 0.0000 C 0 0 0 0 0 0 1.7100 0.8500 0.0000 C 0 0 0 0 0 0 1.7100 1.8600 0.0000 C 0 0 0 0 0 0 2.5800 2.3600 0.0000 C 0 0 0 0 0 0 2.5800 3.3600 0.0000 F 0 0 0 0 0 0 3.4500 1.8600 0.0000 C 0 0 0 0 0 0 3.4500 0.8500 0.0000 C 0 0 0 0 0 0 2.5800 0.3500 0.0000 C 0 0 0 0 0 0 -2.3700 -1.7500 0.0000 C 0 0 0 0 0 0 -3.3400 -1.9600 0.0000 O 0 0 0 0 0 0 -3.4500 -2.9600 0.0000 C 0 0 0 0 0 0 -2.5400 -3.3600 0.0000 C 0 0 0 0 0 0 -1.8700 -2.6200 0.0000 C 0 0 0 0 0 0 -0.2400 -1.3000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (6200) L405345 > (6200) C14H12FN3OS > (6200) 289.333312988281 > (6200) > (6200) 78 > (6200) H > (6200) 6 > (6200) MyriaScreenII > (6200) http://myriascreen.com/ > (6200) n1(c(nnc1SCc1cc(F)ccc1)c1occc1)C > (6200) 3-[(3-fluorophenyl)methylthio]-5-(2-furyl)-4-methyl-1,2,4-triazole > (6200) 4 > (6200) 4 > (6200) 4 > (6200) -4.44026851654053 > (6200) 3.99103188514709 > (6200) 1 > (6200) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 31 0 0 0 0 0 0 0 0999 V2000 -0.5100 2.2200 0.0000 C 0 0 0 0 0 0 -1.4100 1.7700 0.0000 C 0 0 0 0 0 0 -1.2800 0.8000 0.0000 C 0 0 0 0 0 0 -0.3000 0.6700 0.0000 C 0 0 0 0 0 0 0.1600 -0.2100 0.0000 N 0 0 0 0 0 0 1.1600 -0.2100 0.0000 C 0 0 0 0 0 0 1.6700 -1.0800 0.0000 C 0 0 0 0 0 0 1.1900 -1.9700 0.0000 C 0 0 0 0 0 0 1.7100 -2.8300 0.0000 C 0 0 0 0 0 0 2.7000 -2.8000 0.0000 C 0 0 0 0 0 0 3.2100 -3.6700 0.0000 C 0 0 0 0 0 0 2.7300 -4.5600 0.0000 C 0 0 0 0 0 0 1.7000 -4.5500 0.0000 C 0 0 0 0 0 0 1.1900 -3.7100 0.0000 C 0 0 0 0 0 0 3.2500 -5.4000 0.0000 Br 0 0 0 0 0 0 1.6500 0.6600 0.0000 O 0 0 0 0 0 0 0.2100 1.5200 0.0000 S 0 0 0 0 0 0 -1.9800 0.1100 0.0000 C 0 0 0 0 0 0 -1.6500 -0.8100 0.0000 O 0 0 0 0 0 0 -2.2700 -1.5800 0.0000 C 0 0 0 0 0 0 -3.2500 -1.4500 0.0000 C 0 0 0 0 0 0 -2.9700 0.3700 0.0000 O 0 0 0 0 0 0 -2.2200 2.3300 0.0000 C 0 0 0 0 0 0 -0.3500 3.2000 0.0000 C 0 0 0 0 0 0 -1.0700 3.8900 0.0000 O 0 0 0 0 0 0 0.5500 3.5100 0.0000 N 0 0 0 0 0 0 0.7500 4.4900 0.0000 C 0 0 0 0 0 0 1.7000 4.8200 0.0000 C 0 0 0 0 0 0 1.3000 2.8600 0.0000 C 0 0 0 0 0 0 2.3900 3.1400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 17 1 0 1 24 1 0 2 3 1 0 2 23 1 0 3 4 2 0 3 18 1 0 4 5 1 0 4 17 1 0 5 6 1 0 6 7 1 0 6 16 2 0 7 8 2 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 1 0 24 25 2 0 24 26 1 0 26 27 1 0 26 29 1 0 27 28 1 0 29 30 1 0 M END > (6201) ST028698 > (6201) C22H25BrN2O4S > (6201) 493.421569824219 > (6201) > (6201) 78 > (6201) A > (6201) 7 > (6201) MyriaScreenII > (6201) http://myriascreen.com/ > (6201) c1(c(c(C(=O)OCC)c(s1)NC(/C=C\c1ccc(cc1)Br)=O)C)C(N(CC)CC)=O > (6201) ethyl 2-[(2E)-3-(4-bromophenyl)prop-2-enoylamino]-5-(N,N-diethylcarbamoyl)-4-m ethylthiophene-3-carboxylate > (6201) 6 > (6201) 4 > (6201) 7 > (6201) -5.69235897064209 > (6201) 5.64397859573364 > (6201) 4 > (6201) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.7600 0.4900 0.0000 C 0 0 0 0 0 0 -1.3300 1.2800 0.0000 C 0 0 0 0 0 0 -2.3100 1.0100 0.0000 C 0 0 0 0 0 0 -2.3200 0.0300 0.0000 C 0 0 0 0 0 0 -3.0500 -0.6800 0.0000 C 0 0 0 0 0 0 -4.0400 -0.6500 0.0000 C 0 0 0 0 0 0 -4.7600 0.1100 0.0000 C 0 0 0 0 0 0 -4.7500 1.0700 0.0000 C 0 0 0 0 0 0 -3.9900 1.7500 0.0000 C 0 0 0 0 0 0 -3.0000 1.7300 0.0000 C 0 0 0 0 0 0 -1.3700 -0.3000 0.0000 S 0 0 0 0 0 0 -0.9900 2.2300 0.0000 C 0 0 0 0 0 0 -0.0100 2.4000 0.0000 N 0 0 0 0 0 0 -1.6400 2.9900 0.0000 O 0 0 0 0 0 0 0.2500 0.4800 0.0000 N 0 0 0 0 0 0 1.2500 0.4800 0.0000 C 0 0 0 0 0 0 1.7600 -0.3800 0.0000 C 0 0 0 0 0 0 2.7500 -0.3800 0.0000 O 0 0 0 0 0 0 3.2600 -1.2400 0.0000 C 0 0 0 0 0 0 4.2500 -1.2400 0.0000 C 0 0 0 0 0 0 4.7600 -2.1200 0.0000 C 0 0 0 0 0 0 4.2500 -2.9800 0.0000 C 0 0 0 0 0 0 3.2600 -2.9900 0.0000 C 0 0 0 0 0 0 2.7500 -2.1200 0.0000 C 0 0 0 0 0 0 4.7500 -0.3800 0.0000 Cl 0 0 0 0 0 0 1.7400 1.3300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 11 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 12 13 1 0 12 14 2 0 15 16 1 0 16 17 1 0 16 26 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (6202) ST028716 > (6202) C19H21ClN2O3S > (6202) 392.906127929688 > (6202) > (6202) 78 > (6202) B > (6202) 7 > (6202) MyriaScreenII > (6202) http://myriascreen.com/ > (6202) c1(c(c2CCCCCCc2s1)C(=O)N)NC(=O)COc1c(Cl)cccc1 > (6202) 2-[2-(2-chlorophenoxy)acetylamino]-4,5,6,7,8,9-hexahydrocycloocta[2,1-b]thioph ene-3-carboxamide > (6202) 5 > (6202) 4 > (6202) 4 > (6202) -4.75960969924927 > (6202) 4.27453231811523 > (6202) 3 > (6202) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.8700 0.8100 0.0000 C 0 0 0 0 0 0 -0.8700 0.7800 0.0000 S 0 0 0 0 0 0 -0.3800 -0.0900 0.0000 C 0 0 0 0 0 0 0.6200 -0.0900 0.0000 C 0 0 0 0 0 0 1.1100 0.7800 0.0000 O 0 0 0 0 0 0 1.1100 -0.9500 0.0000 N 0 0 0 0 0 0 2.1100 -0.9500 0.0000 C 0 0 0 0 0 0 2.6000 -0.0900 0.0000 C 0 0 0 0 0 0 3.6000 -0.0900 0.0000 C 0 0 0 0 0 0 4.0900 0.7800 0.0000 C 0 0 0 0 0 0 5.0800 0.7300 0.0000 O 0 0 0 0 0 0 3.5700 1.6500 0.0000 O 0 0 0 0 0 0 4.1200 -0.9500 0.0000 C 0 0 0 0 0 0 3.6000 -1.8200 0.0000 C 0 0 0 0 0 0 2.6000 -1.8200 0.0000 C 0 0 0 0 0 0 5.1300 -0.9500 0.0000 O 0 0 0 0 0 0 -2.4300 0.0200 0.0000 O 0 0 0 0 0 0 -3.4000 0.3300 0.0000 C 0 0 0 0 0 0 -3.4000 1.3400 0.0000 C 0 0 0 0 0 0 -4.2600 1.8200 0.0000 C 0 0 0 0 0 0 -5.1300 1.3400 0.0000 C 0 0 0 0 0 0 -5.1300 0.3300 0.0000 C 0 0 0 0 0 0 -4.2600 -0.1900 0.0000 C 0 0 0 0 0 0 -2.4300 1.6100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 24 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 15 2 0 8 9 2 0 9 10 1 0 9 13 1 0 10 11 1 0 10 12 2 0 13 14 2 0 13 16 1 0 14 15 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 24 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (6203) ST028721 > (6203) C16H12N2O5S > (6203) 344.347747802734 > (6203) > (6203) 78 > (6203) C > (6203) 7 > (6203) MyriaScreenII > (6203) http://myriascreen.com/ > (6203) c1(nc2ccccc2o1)SCC(Nc1cc(C(=O)O)c(cc1)O)=O > (6203) 5-(2-benzoxazol-2-ylthioacetylamino)-2-hydroxybenzoic acid > (6203) 7 > (6203) 4 > (6203) 6 > (6203) -4.45384740829468 > (6203) 4.43033361434937 > (6203) 5 > (6203) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 2.3300 -2.2700 0.0000 C 0 0 0 0 0 0 1.4600 -1.7700 0.0000 C 0 0 0 0 0 0 1.4600 -0.7700 0.0000 C 0 0 0 0 0 0 2.3300 -0.2600 0.0000 C 0 0 0 0 0 0 3.1800 -0.7700 0.0000 C 0 0 0 0 0 0 3.1800 -1.7700 0.0000 C 0 0 0 0 0 0 2.3300 0.7300 0.0000 N 0 0 0 0 0 0 3.1300 1.3200 0.0000 C 0 0 0 0 0 0 4.0900 1.0200 0.0000 S 0 0 0 0 0 0 4.8600 1.7000 0.0000 C 0 0 0 0 0 0 2.8400 2.2700 0.0000 N 0 0 0 0 0 0 1.8400 2.2700 0.0000 N 0 0 0 0 0 0 1.5100 1.3300 0.0000 C 0 0 0 0 0 0 0.5900 0.9300 0.0000 C 0 0 0 0 0 0 -0.2100 1.5100 0.0000 O 0 0 0 0 0 0 -1.1400 1.1000 0.0000 C 0 0 0 0 0 0 -1.2700 0.1400 0.0000 C 0 0 0 0 0 0 -2.1600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9700 0.3300 0.0000 C 0 0 0 0 0 0 -3.9200 -0.0500 0.0000 C 0 0 0 0 0 0 -4.8600 -0.4400 0.0000 C 0 0 0 0 0 0 -4.3000 0.8800 0.0000 C 0 0 0 0 0 0 -3.5200 -0.9700 0.0000 C 0 0 0 0 0 0 -2.8300 1.3400 0.0000 C 0 0 0 0 0 0 -1.9000 1.7100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 13 1 0 8 9 1 0 8 11 2 0 9 10 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 25 2 0 17 18 2 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 1 0 20 22 1 0 20 23 1 0 24 25 1 0 M END > (6204) ST028827 > (6204) C20H23N3OS > (6204) 353.488250732422 > (6204) > (6204) 78 > (6204) D > (6204) 7 > (6204) MyriaScreenII > (6204) http://myriascreen.com/ > (6204) c1ccc(n2c(nnc2COc2ccc(C(C)(C)C)cc2)SC)cc1 > (6204) 1-(tert-butyl)-4-[(5-methylthio-4-phenyl(1,2,4-triazol-3-yl))methoxy]benzene > (6204) 4 > (6204) 3 > (6204) 3 > (6204) -5.61858034133911 > (6204) 6.30179834365845 > (6204) 1 > (6204) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 0.4500 -1.4700 0.0000 C 0 0 0 0 0 0 -0.4100 -1.9900 0.0000 C 0 0 0 0 0 0 -0.4100 -2.9800 0.0000 C 0 0 0 0 0 0 0.4500 -3.4900 0.0000 N 0 0 0 0 0 0 1.3300 -2.9800 0.0000 C 0 0 0 0 0 0 1.3100 -1.9700 0.0000 C 0 0 0 0 0 0 2.2100 -3.4800 0.0000 C 0 0 0 0 0 0 -1.3000 -3.4900 0.0000 C 0 0 0 0 0 0 -2.1600 -2.9800 0.0000 C 0 0 0 0 0 0 -2.1600 -1.9900 0.0000 C 0 0 0 0 0 0 -1.3000 -1.4900 0.0000 C 0 0 0 0 0 0 -3.0300 -1.4900 0.0000 Cl 0 0 0 0 0 0 0.4500 -0.4800 0.0000 N 0 0 0 0 0 0 0.4500 0.5200 0.0000 C 0 0 0 0 0 0 1.3100 1.0100 0.0000 C 0 0 0 0 0 0 1.3100 2.0000 0.0000 C 0 0 0 0 0 0 2.1600 2.5000 0.0000 C 0 0 0 0 0 0 3.0300 2.0000 0.0000 O 0 0 0 0 0 0 2.1600 3.4900 0.0000 O 0 0 0 0 0 0 0.4500 2.5000 0.0000 C 0 0 0 0 0 0 -0.4100 2.0000 0.0000 C 0 0 0 0 0 0 -0.4100 1.0100 0.0000 C 0 0 0 0 0 0 -1.3700 0.1100 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 13 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 7 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 13 14 1 0 14 15 1 0 14 22 2 0 15 16 2 0 16 17 1 0 16 20 1 0 17 18 2 0 17 19 1 0 20 21 2 0 21 22 1 0 M END > (6205) ST029003 > (6205) C17H14Cl2N2O2 > (6205) 349.215850830078 > (6205) > (6205) 78 > (6205) E > (6205) 7 > (6205) MyriaScreenII > (6205) http://myriascreen.com/ > (6205) c1(c2c(ccc(c2)Cl)nc(c1)C)Nc1cc(C(=O)O)ccc1.Cl > (6205) 3-[(6-chloro-2-methyl-4-quinolyl)amino]benzoic acid, chloride > (6205) 4 > (6205) 4 > (6205) 2 > (6205) -4.89106941223145 > (6205) 4.92890882492065 > (6205) 2 > (6205) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.3000 -0.8500 0.0000 C 0 0 0 0 0 0 -0.7100 -0.8500 0.0000 N 0 0 0 0 0 0 -1.2200 0.0200 0.0000 C 0 0 0 0 0 0 -2.2100 0.0400 0.0000 C 0 0 0 0 0 0 -2.8000 -0.7600 0.0000 S 0 0 0 0 0 0 -3.7800 -0.4400 0.0000 C 0 0 0 0 0 0 -3.7400 0.5600 0.0000 C 0 0 0 0 0 0 -2.8200 0.8800 0.0000 C 0 0 0 0 0 0 -0.7100 0.8700 0.0000 O 0 0 0 0 0 0 0.7800 0.0200 0.0000 N 0 0 0 0 0 0 1.7800 0.0200 0.0000 C 0 0 0 0 0 0 2.3000 -0.8400 0.0000 N 0 0 0 0 0 0 3.2900 -0.8400 0.0000 C 0 0 0 0 0 0 3.7800 0.0300 0.0000 C 0 0 0 0 0 0 3.2500 0.9000 0.0000 C 0 0 0 0 0 0 2.2500 0.8800 0.0000 C 0 0 0 0 0 0 1.7400 1.7200 0.0000 C 0 0 0 0 0 0 0.7800 -1.7200 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 18 2 0 2 3 1 0 3 4 1 0 3 9 2 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 2 0 7 8 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (6206) ST029021 > (6206) C12H11N3OS2 > (6206) 277.370971679688 > (6206) > (6206) 78 > (6206) F > (6206) 7 > (6206) MyriaScreenII > (6206) http://myriascreen.com/ > (6206) C(NC(c1sccc1)=O)(Nc1ncccc1C)=S > (6206) N-{[(3-methyl(2-pyridyl))amino]thioxomethyl}-2-thienylcarboxamide > (6206) 4 > (6206) 4 > (6206) 1 > (6206) -3.46333432197571 > (6206) 1.2417494058609 > (6206) 1 > (6206) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 1.7400 -1.9700 0.0000 C 0 0 0 0 0 0 0.8800 -2.5000 0.0000 N 0 0 0 0 0 0 0.0100 -1.9700 0.0000 C 0 0 0 0 0 0 -0.8500 -2.5000 0.0000 C 0 0 0 0 0 0 -1.7200 -1.9700 0.0000 C 0 0 0 0 0 0 -1.7200 -0.9900 0.0000 C 0 0 0 0 0 0 -2.6100 -0.5100 0.0000 I 0 0 0 0 0 0 -0.8500 -0.5100 0.0000 C 0 0 0 0 0 0 0.0100 -0.9900 0.0000 C 0 0 0 0 0 0 2.6100 -2.5000 0.0000 O 0 0 0 0 0 0 1.7400 -0.9900 0.0000 C 0 0 0 0 0 0 0.8800 -0.5100 0.0000 C 0 0 0 0 0 0 0.8800 0.5100 0.0000 C 0 0 0 0 0 0 0.0100 0.9900 0.0000 C 0 0 0 0 0 0 0.0100 2.0100 0.0000 C 0 0 0 0 0 0 0.8800 2.5000 0.0000 C 0 0 0 0 0 0 1.7400 2.0100 0.0000 C 0 0 0 0 0 0 1.7400 0.9900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (6207) ST029039 > (6207) C15H14INO > (6207) 351.186767578125 > (6207) > (6207) 78 > (6207) G > (6207) 7 > (6207) MyriaScreenII > (6207) http://myriascreen.com/ > (6207) C(Nc1ccc(I)cc1)(=O)CCc1ccccc1 > (6207) N-(4-iodophenyl)-3-phenylpropanamide > (6207) 2 > (6207) 4 > (6207) 2 > (6207) -4.78870534896851 > (6207) 5.22679853439331 > (6207) 1 > (6207) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.4200 1.2200 0.0000 N 0 0 0 0 0 0 -1.2900 1.7300 0.0000 C 0 0 0 0 0 0 -1.2900 2.7600 0.0000 C 0 0 0 0 0 0 -2.1600 3.2300 0.0000 C 0 0 0 0 0 0 -3.0300 2.7600 0.0000 C 0 0 0 0 0 0 -3.0300 1.7300 0.0000 C 0 0 0 0 0 0 -2.1600 1.2600 0.0000 C 0 0 0 0 0 0 -3.8900 3.2700 0.0000 Cl 0 0 0 0 0 0 -0.4600 3.2800 0.0000 Cl 0 0 0 0 0 0 -0.4200 0.2300 0.0000 C 0 0 0 0 0 0 -1.2900 -0.2800 0.0000 O 0 0 0 0 0 0 0.4500 -0.2800 0.0000 C 0 0 0 0 0 0 0.4500 -1.2700 0.0000 O 0 0 0 0 0 0 1.2900 -1.7800 0.0000 C 0 0 0 0 0 0 1.2900 -2.7700 0.0000 C 0 0 0 0 0 0 2.1600 -3.2800 0.0000 C 0 0 0 0 0 0 3.0300 -2.7700 0.0000 C 0 0 0 0 0 0 3.8900 -3.2800 0.0000 F 0 0 0 0 0 0 3.0300 -1.7800 0.0000 C 0 0 0 0 0 0 2.1600 -1.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 20 2 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 M END > (6208) ST029056 > (6208) C14H10Cl2FNO2 > (6208) 314.142730712891 > (6208) > (6208) 78 > (6208) H > (6208) 7 > (6208) MyriaScreenII > (6208) http://myriascreen.com/ > (6208) N(c1c(cc(cc1)Cl)Cl)C(=O)COc1ccc(cc1)F > (6208) N-(2,4-dichlorophenyl)-2-(4-fluorophenoxy)acetamide > (6208) 3 > (6208) 4 > (6208) 2 > (6208) -4.28292894363403 > (6208) 3.81727814674377 > (6208) 2 > (6208) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.4300 -0.7600 0.0000 C 0 0 0 0 0 0 0.9800 -1.6100 0.0000 N 0 0 0 0 0 0 1.9300 -1.3500 0.0000 C 0 0 0 0 0 0 1.9800 -0.3500 0.0000 C 0 0 0 0 0 0 1.0700 0.0200 0.0000 S 0 0 0 0 0 0 2.8700 0.0800 0.0000 C 0 0 0 0 0 0 3.7000 -0.4800 0.0000 C 0 0 0 0 0 0 3.6500 -1.4700 0.0000 C 0 0 0 0 0 0 2.7400 -1.9200 0.0000 C 0 0 0 0 0 0 2.9500 1.0700 0.0000 C 0 0 0 0 0 0 -0.5800 -0.7500 0.0000 N 0 0 0 0 0 0 -1.0800 0.1100 0.0000 C 0 0 0 0 0 0 -2.1000 0.1100 0.0000 C 0 0 0 0 0 0 -2.6100 0.9800 0.0000 N 0 0 0 0 0 0 -3.5900 0.7500 0.0000 N 0 0 0 0 0 0 -3.7000 -0.2200 0.0000 C 0 0 0 0 0 0 -2.7800 -0.6300 0.0000 C 0 0 0 0 0 0 -2.2000 1.9200 0.0000 C 0 0 0 0 0 0 -0.6200 0.9700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 11 12 1 0 12 13 1 0 12 19 2 0 13 14 1 0 13 17 2 0 14 15 1 0 14 18 1 0 15 16 2 0 16 17 1 0 M END > (6209) ST029097 > (6209) C13H12N4OS > (6209) 272.330627441406 > (6209) > (6209) 78 > (6209) A > (6209) 8 > (6209) MyriaScreenII > (6209) http://myriascreen.com/ > (6209) c1(nc2cccc(c2s1)C)NC(c1n(ncc1)C)=O > (6209) N-(7-methylbenzothiazol-2-yl)(1-methylpyrazol-5-yl)carboxamide > (6209) 5 > (6209) 4 > (6209) 1 > (6209) -3.98396825790405 > (6209) 2.64996814727783 > (6209) 1 > (6209) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.4500 -0.7400 0.0000 C 0 0 0 0 0 0 -1.3100 -0.2400 0.0000 C 0 0 0 0 0 0 -1.3100 0.7500 0.0000 C 0 0 0 0 0 0 -0.4500 1.2400 0.0000 C 0 0 0 0 0 0 -0.4500 2.2300 0.0000 C 0 0 0 0 0 0 -1.3100 2.7200 0.0000 C 0 0 0 0 0 0 -2.1700 2.2300 0.0000 C 0 0 0 0 0 0 -2.1700 1.2400 0.0000 C 0 0 0 0 0 0 -1.3100 3.7500 0.0000 F 0 0 0 0 0 0 0.4100 0.7500 0.0000 F 0 0 0 0 0 0 -0.4500 -1.7700 0.0000 N 0 0 0 0 0 0 0.4100 -2.2600 0.0000 C 0 0 0 0 0 0 1.3000 -1.7700 0.0000 C 0 0 0 0 0 0 2.1700 -2.2600 0.0000 C 0 0 0 0 0 0 2.1700 -3.2500 0.0000 C 0 0 0 0 0 0 1.3000 -3.7500 0.0000 C 0 0 0 0 0 0 0.4100 -3.2500 0.0000 C 0 0 0 0 0 0 0.4100 -0.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 18 2 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 10 1 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (6210) ST029141 > (6210) C14H17F2NO > (6210) 253.291931152344 > (6210) > (6210) 78 > (6210) B > (6210) 8 > (6210) MyriaScreenII > (6210) http://myriascreen.com/ > (6210) C(Cc1c(cc(cc1)F)F)(NC1CCCCC1)=O > (6210) 2-(2,4-difluorophenyl)-N-cyclohexylacetamide > (6210) 2 > (6210) 4 > (6210) 3 > (6210) -4.2786078453064 > (6210) 4.26138257980347 > (6210) 1 > (6210) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 30 0 0 0 0 0 0 0 0999 V2000 2.1900 2.2100 0.0000 C 0 0 0 0 0 0 1.3100 2.7400 0.0000 C 0 0 0 0 0 0 0.4300 2.2400 0.0000 O 0 0 0 0 0 0 1.3100 3.7600 0.0000 O 0 0 0 0 0 0 3.0500 2.7100 0.0000 C 0 0 0 0 0 0 3.9000 2.2100 0.0000 C 0 0 0 0 0 0 3.9000 1.2200 0.0000 C 0 0 0 0 0 0 3.0500 0.7300 0.0000 C 0 0 0 0 0 0 3.0500 -0.2600 0.0000 N 0 0 0 0 0 0 2.1900 -0.7600 0.0000 C 0 0 0 0 0 0 2.1900 -1.7800 0.0000 C 0 0 0 0 0 0 1.3300 -2.2800 0.0000 C 0 0 0 0 0 0 0.4500 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4500 -2.2400 0.0000 O 0 0 0 0 0 0 -1.3100 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -2.2400 0.0000 C 0 0 0 0 0 0 -3.0500 -2.7400 0.0000 C 0 0 0 0 0 0 -3.9000 -2.2400 0.0000 F 0 0 0 0 0 0 -3.0500 -3.7600 0.0000 F 0 0 0 0 0 0 -2.6700 -1.3900 0.0000 F 0 0 0 0 0 0 -1.6600 -3.1000 0.0000 F 0 0 0 0 0 0 0.4500 -0.7300 0.0000 O 0 0 0 0 0 0 1.3300 -3.2700 0.0000 C 0 0 0 0 0 0 2.1900 -3.7600 0.0000 C 0 0 0 0 0 0 3.0500 -3.2700 0.0000 C 0 0 0 0 0 0 3.0500 -2.2800 0.0000 C 0 0 0 0 0 0 1.3300 -0.2600 0.0000 O 0 0 0 0 0 0 2.1900 1.2200 0.0000 C 0 0 0 0 0 0 3.0500 3.7000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 28 1 0 2 3 2 0 2 4 1 0 5 6 1 0 5 29 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 28 2 0 9 10 1 0 10 11 1 0 10 27 2 0 11 12 1 0 11 26 1 0 12 13 1 0 12 23 1 0 13 14 1 0 13 22 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 20 1 0 16 21 1 0 17 18 1 0 17 19 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > (6211) ST029148 > (6211) C18H18ClF4NO5 > (6211) 439.790985107422 > (6211) > (6211) 78 > (6211) C > (6211) 8 > (6211) MyriaScreenII > (6211) http://myriascreen.com/ > (6211) c1(C(=O)O)c(ccc(NC(C2C(C(OCC(C(F)F)(F)F)=O)CCCC2)=O)c1)Cl > (6211) 2-chloro-5-({2-[(2,2,3,3-tetrafluoropropyl)oxycarbonyl]cyclohexyl}carbonylamin o)benzoic acid > (6211) 6 > (6211) 4 > (6211) 8 > (6211) -4.93975687026978 > (6211) 5.30693578720093 > (6211) 5 > (6211) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 -1.6200 -2.0000 0.0000 N 0 0 0 0 0 0 -2.2700 -2.7800 0.0000 C 0 0 0 0 0 0 -1.7300 -3.5900 0.0000 C 0 0 0 0 0 0 -0.7800 -3.3500 0.0000 C 0 0 0 0 0 0 -0.7200 -2.3700 0.0000 C 0 0 0 0 0 0 0.1500 -1.8400 0.0000 O 0 0 0 0 0 0 -0.0700 -4.0400 0.0000 C 0 0 0 0 0 0 -0.3400 -5.0200 0.0000 C 0 0 0 0 0 0 -1.2900 -5.2700 0.0000 C 0 0 0 0 0 0 -2.0000 -4.5700 0.0000 C 0 0 0 0 0 0 -3.2800 -2.6900 0.0000 O 0 0 0 0 0 0 -1.7600 -1.0200 0.0000 C 0 0 0 0 0 0 -0.9400 -0.4100 0.0000 C 0 0 0 0 0 0 -1.0500 0.5700 0.0000 C 0 0 0 0 0 0 -0.2300 1.1400 0.0000 C 0 0 0 0 0 0 -0.3100 2.1600 0.0000 N 0 0 0 0 0 0 0.5000 2.7300 0.0000 C 0 0 0 0 0 0 1.4800 2.5300 0.0000 N 0 0 0 0 0 0 2.0000 3.3900 0.0000 C 0 0 0 0 0 0 1.3500 4.1200 0.0000 C 0 0 0 0 0 0 0.4200 3.7100 0.0000 S 0 0 0 0 0 0 1.6500 5.0600 0.0000 C 0 0 0 0 0 0 2.6300 5.2700 0.0000 C 0 0 0 0 0 0 3.2800 4.5700 0.0000 C 0 0 0 0 0 0 2.9800 3.5900 0.0000 C 0 0 0 0 0 0 0.6900 0.7300 0.0000 O 0 0 0 0 0 0 -2.0000 0.9800 0.0000 C 0 0 0 0 0 0 -2.8200 0.4100 0.0000 C 0 0 0 0 0 0 -2.6800 -0.6100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 12 29 2 0 13 14 2 0 14 15 1 0 14 27 1 0 15 16 1 0 15 26 2 0 16 17 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 19 25 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 27 28 2 0 28 29 1 0 M END > (6212) ST029149 > (6212) C22H21N3O3S > (6212) 407.4931640625 > (6212) > (6212) 78 > (6212) D > (6212) 8 > (6212) MyriaScreenII > (6212) http://myriascreen.com/ > (6212) N1(C(C2CC=CCC2C1=O)=O)c1cc(C(Nc2nc3CCCCc3s2)=O)ccc1 > (6212) [3-(1,3-dioxo(4,7,3a,7a-tetrahydroisoindol-2-yl))phenyl]-N-(4,5,6,7-tetrahydro benzothiazol-2-yl)carboxamide > (6212) 6 > (6212) 4 > (6212) 1 > (6212) -5.31864070892334 > (6212) 5.0125846862793 > (6212) 3 > (6212) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.2200 -1.2800 0.0000 N 0 0 0 0 0 0 -0.2800 -0.4100 0.0000 C 0 0 0 0 0 0 0.2200 0.4100 0.0000 N 0 0 0 0 0 0 1.2500 0.4100 0.0000 C 0 0 0 0 0 0 1.7700 1.2800 0.0000 C 0 0 0 0 0 0 2.7700 1.2800 0.0000 C 0 0 0 0 0 0 3.2600 0.4100 0.0000 F 0 0 0 0 0 0 3.2600 2.1400 0.0000 C 0 0 0 0 0 0 2.7700 3.0100 0.0000 C 0 0 0 0 0 0 1.7700 3.0100 0.0000 C 0 0 0 0 0 0 1.2700 2.1400 0.0000 C 0 0 0 0 0 0 1.7400 -0.4500 0.0000 O 0 0 0 0 0 0 -1.2700 -0.4100 0.0000 C 0 0 0 0 0 0 -1.7700 -1.2800 0.0000 C 0 0 0 0 0 0 -1.2700 -2.1400 0.0000 N 0 0 0 0 0 0 -0.2800 -2.1400 0.0000 C 0 0 0 0 0 0 0.2500 -3.0100 0.0000 O 0 0 0 0 0 0 1.2700 -3.0100 0.0000 C 0 0 0 0 0 0 -2.7700 -1.2800 0.0000 O 0 0 0 0 0 0 -3.2600 -2.1400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 5 11 2 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 13 14 2 0 14 15 1 0 14 19 1 0 15 16 2 0 16 17 1 0 17 18 1 0 19 20 1 0 M END > (6213) ST029200 > (6213) C13H12FN3O3 > (6213) 277.255096435547 > (6213) > (6213) 78 > (6213) E > (6213) 8 > (6213) MyriaScreenII > (6213) http://myriascreen.com/ > (6213) n1c(NC(c2c(F)cccc2)=O)cc(nc1OC)OC > (6213) N-(2,6-dimethoxypyrimidin-4-yl)(2-fluorophenyl)carboxamide > (6213) 6 > (6213) 4 > (6213) 3 > (6213) -3.56909084320068 > (6213) 1.5939747095108 > (6213) 3 > (6213) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.9400 -0.0100 0.0000 C 0 0 0 0 0 0 1.8000 0.4900 0.0000 C 0 0 0 0 0 0 2.6600 -0.0100 0.0000 C 0 0 0 0 0 0 3.5400 0.4900 0.0000 S 0 0 0 0 0 0 4.2700 -0.1800 0.0000 C 0 0 0 0 0 0 3.8500 -1.0800 0.0000 C 0 0 0 0 0 0 2.8700 -0.9600 0.0000 C 0 0 0 0 0 0 1.8000 1.5100 0.0000 O 0 0 0 0 0 0 0.0800 0.4900 0.0000 C 0 0 0 0 0 0 -0.8000 -0.0100 0.0000 C 0 0 0 0 0 0 -0.8000 -1.0100 0.0000 C 0 0 0 0 0 0 0.0800 -1.5100 0.0000 C 0 0 0 0 0 0 0.9400 -1.0100 0.0000 C 0 0 0 0 0 0 -1.6800 -1.5100 0.0000 O 0 0 0 0 0 0 -2.5400 -1.0100 0.0000 C 0 0 0 0 0 0 -3.4200 -1.5100 0.0000 C 0 0 0 0 0 0 -4.2700 -1.0100 0.0000 C 0 0 0 0 0 0 0.0800 1.4900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 13 2 0 2 3 1 0 2 8 2 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 2 0 6 7 1 0 9 10 2 0 9 18 1 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (6214) ST029238 > (6214) C14H14O3S > (6214) 262.329345703125 > (6214) > (6214) 78 > (6214) F > (6214) 8 > (6214) MyriaScreenII > (6214) http://myriascreen.com/ > (6214) c1(C(c2sccc2)=O)c(cc(cc1)OCCC)O > (6214) 2-hydroxy-4-propoxyphenyl 2-thienyl ketone > (6214) 3 > (6214) 4 > (6214) 6 > (6214) -4.12463188171387 > (6214) 3.55051565170288 > (6214) 3 > (6214) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.8700 0.2600 0.0000 C 0 0 0 0 0 0 -0.0100 0.7600 0.0000 C 0 0 0 0 0 0 -0.8700 0.2600 0.0000 O 0 0 0 0 0 0 -1.7400 0.7600 0.0000 C 0 0 0 0 0 0 -1.7400 1.7600 0.0000 C 0 0 0 0 0 0 -2.6000 2.2600 0.0000 C 0 0 0 0 0 0 -3.4600 1.7600 0.0000 C 0 0 0 0 0 0 -3.4600 0.7600 0.0000 C 0 0 0 0 0 0 -2.6000 0.2600 0.0000 C 0 0 0 0 0 0 -0.0100 1.7600 0.0000 O 0 0 0 0 0 0 1.7400 0.7600 0.0000 C 0 0 0 0 0 0 2.6000 0.2600 0.0000 C 0 0 0 0 0 0 2.6000 -0.7400 0.0000 C 0 0 0 0 0 0 1.7400 -1.2600 0.0000 C 0 0 0 0 0 0 0.8700 -0.7400 0.0000 C 0 0 0 0 0 0 1.7400 -2.2600 0.0000 Cl 0 0 0 0 0 0 3.4600 0.7600 0.0000 Cl 0 0 0 0 0 0 1.7400 1.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 15 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 1 0 11 18 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 16 1 0 M END > (6215) ST029311 > (6215) C13H8Cl2O3 > (6215) 283.110107421875 > (6215) > (6215) 78 > (6215) G > (6215) 8 > (6215) MyriaScreenII > (6215) http://myriascreen.com/ > (6215) c1(C(Oc2ccccc2)=O)c(c(cc(c1)Cl)Cl)O > (6215) phenyl 3,5-dichloro-2-hydroxybenzoate > (6215) 3 > (6215) 4 > (6215) 3 > (6215) -4.30851364135742 > (6215) 4.44958209991455 > (6215) 3 > (6215) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.4300 1.7800 0.0000 C 0 0 0 0 0 0 0.4300 0.7700 0.0000 C 0 0 0 0 0 0 1.3000 0.2900 0.0000 C 0 0 0 0 0 0 1.3000 -0.7200 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -2.2600 0.0000 N 0 0 0 0 0 0 -0.4300 -0.7200 0.0000 C 0 0 0 0 0 0 -0.4300 0.2900 0.0000 C 0 0 0 0 0 0 1.3000 2.2600 0.0000 O 0 0 0 0 0 0 -0.4300 2.2600 0.0000 N 0 0 0 0 0 0 -1.3000 1.7800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 2 8 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 10 11 1 0 M END > (6216) ST029313 > (6216) C8H10N2O > (6216) 150.180282592773 > (6216) > (6216) 78 > (6216) H > (6216) 8 > (6216) MyriaScreenII > (6216) http://myriascreen.com/ > (6216) C(c1ccc(cc1)N)(=O)NC > (6216) (4-aminophenyl)-N-methylcarboxamide > (6216) 3 > (6216) 4 > (6216) 0 > (6216) -2.60731172561646 > (6216) 0.371436059474945 > (6216) 1 > (6216) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 0.8500 0.5100 0.0000 C 0 0 0 0 0 0 1.7300 0.9800 0.0000 N 0 0 0 0 0 0 1.7300 1.9800 0.0000 C 0 0 0 0 0 0 0.9100 2.5300 0.0000 O 0 0 0 0 0 0 2.6200 2.4600 0.0000 O 0 0 0 0 0 0 2.6200 3.4600 0.0000 C 0 0 0 0 0 0 3.5100 3.9400 0.0000 C 0 0 0 0 0 0 0.8500 -0.4600 0.0000 N 0 0 0 0 0 0 -0.0200 -0.9400 0.0000 C 0 0 0 0 0 0 -0.0200 -1.9400 0.0000 C 0 0 0 0 0 0 -0.8800 -2.4200 0.0000 C 0 0 0 0 0 0 -1.7700 -1.9100 0.0000 C 0 0 0 0 0 0 -2.6500 -2.4300 0.0000 C 0 0 0 0 0 0 -3.5100 -1.9300 0.0000 O 0 0 0 0 0 0 -2.6500 -3.4300 0.0000 O 0 0 0 0 0 0 -1.7600 -3.9400 0.0000 C 0 0 0 0 0 0 -1.7700 -0.9200 0.0000 C 0 0 0 0 0 0 -0.8800 -0.4400 0.0000 C 0 0 0 0 0 0 0.0300 1.0500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 19 2 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 2 0 9 18 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 17 1 0 13 14 2 0 13 15 1 0 15 16 1 0 17 18 2 0 M END > (6217) ST029367 > (6217) C12H14N2O5 > (6217) 266.253631591797 > (6217) > (6217) 78 > (6217) A > (6217) 9 > (6217) MyriaScreenII > (6217) http://myriascreen.com/ > (6217) C(NC(=O)OCC)(Nc1ccc(C(=O)OC)cc1)=O > (6217) ethyl ({[4-(methoxycarbonyl)phenyl]amino}carbonylamino)formate > (6217) 7 > (6217) 4 > (6217) 3 > (6217) -3.32182669639587 > (6217) 1.23863637447357 > (6217) 5 > (6217) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 2.1300 -0.5100 0.0000 N 0 0 0 0 0 0 1.9200 -1.4900 0.0000 C 0 0 0 0 0 0 0.9700 -1.7900 0.0000 N 0 0 0 0 0 0 0.2300 -1.1300 0.0000 C 0 0 0 0 0 0 0.4400 -0.1500 0.0000 C 0 0 0 0 0 0 1.3800 0.1600 0.0000 C 0 0 0 0 0 0 1.5900 1.1400 0.0000 O 0 0 0 0 0 0 -0.3100 0.5200 0.0000 C 0 0 0 0 0 0 -1.2500 0.2200 0.0000 C 0 0 0 0 0 0 -2.0600 0.8000 0.0000 O 0 0 0 0 0 0 -2.8700 0.2200 0.0000 C 0 0 0 0 0 0 -3.8200 0.5200 0.0000 C 0 0 0 0 0 0 -4.5600 -0.1500 0.0000 C 0 0 0 0 0 0 -5.5100 0.1700 0.0000 C 0 0 0 0 0 0 -6.2600 -0.4900 0.0000 C 0 0 0 0 0 0 -6.0600 -1.4800 0.0000 O 0 0 0 0 0 0 -7.2000 -0.1900 0.0000 O 0 0 0 0 0 0 -5.7200 1.1500 0.0000 C 0 0 0 0 0 0 -4.9700 1.8100 0.0000 C 0 0 0 0 0 0 -4.0300 1.5000 0.0000 C 0 0 0 0 0 0 -3.2800 2.1600 0.0000 Cl 0 0 0 0 0 0 -2.5700 -0.7400 0.0000 C 0 0 0 0 0 0 -1.5600 -0.7400 0.0000 C 0 0 0 0 0 0 -0.7300 -1.4300 0.0000 O 0 0 0 0 0 0 2.6700 -2.1600 0.0000 S 0 0 0 0 0 0 3.0800 -0.1900 0.0000 C 0 0 0 0 0 0 3.8200 -0.8700 0.0000 C 0 0 0 0 0 0 4.7700 -0.5500 0.0000 C 0 0 0 0 0 0 5.5100 -1.2200 0.0000 O 0 0 0 0 0 0 6.4600 -0.9200 0.0000 C 0 0 0 0 0 0 7.2000 -1.5800 0.0000 C 0 0 0 0 0 0 4.9800 0.4300 0.0000 C 0 0 0 0 0 0 4.2400 1.1000 0.0000 C 0 0 0 0 0 0 3.2900 0.7900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 26 1 0 2 3 1 0 2 25 2 0 3 4 1 0 4 5 1 0 4 24 2 0 5 6 1 0 5 8 2 0 6 7 2 0 8 9 1 0 9 10 1 0 9 23 2 0 10 11 1 0 11 12 1 0 11 22 2 0 12 13 1 0 12 20 2 0 13 14 2 0 14 15 1 0 14 18 1 0 15 16 2 0 15 17 1 0 18 19 2 0 19 20 1 0 20 21 1 0 22 23 1 0 26 27 2 0 26 34 1 0 27 28 1 0 28 29 1 0 28 32 2 0 29 30 1 0 30 31 1 0 32 33 1 0 33 34 2 0 M END > (6218) ST029384 > (6218) C24H17ClN2O6S > (6218) 496.927551269531 > (6218) > (6218) 78 > (6218) B > (6218) 9 > (6218) MyriaScreenII > (6218) http://myriascreen.com/ > (6218) N1(C(NC(C(/C1=O)=C\c1oc(c2cc(C(=O)O)ccc2Cl)cc1)=O)=S)c1cc(OCC)ccc1 > (6218) 4-chloro-3-(5-{[1-(3-ethoxyphenyl)-4,6-dioxo-2-thioxo(1,3-dihydropyrimidin-5-y lidene)]methyl}(2-furyl))benzoic acid > (6218) 8 > (6218) 4 > (6218) 6 > (6218) -5.33425235748291 > (6218) 4.6093282699585 > (6218) 6 > (6218) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 N 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 O 0 0 0 0 0 0 2.1700 0.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 9 10 1 0 9 11 2 0 M END > (6219) ST029400 > (6219) C7H8N2O2 > (6219) 152.152801513672 > (6219) > (6219) 78 > (6219) C > (6219) 9 > (6219) MyriaScreenII > (6219) http://myriascreen.com/ > (6219) c1c(cc(c(c1)N)N)C(O)=O > (6219) 3,4-diaminobenzoic acid > (6219) 4 > (6219) 4 > (6219) 2 > (6219) -2.19222402572632 > (6219) 1.53454421088099E-02 > (6219) 2 > (6219) 5 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 O 0 0 0 0 0 0 3.8900 -0.5000 0.0000 O 0 0 0 0 0 0 1.3000 0.0000 0.0000 N 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4400 -1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 -0.0100 0.0000 C 0 0 0 0 0 0 -0.4300 0.9900 0.0000 O 0 0 0 0 0 0 -1.3100 1.4900 0.0000 C 0 0 0 0 0 0 -2.1700 0.9900 0.0000 C 0 0 0 0 0 0 -3.0400 1.4900 0.0000 C 0 0 0 0 0 0 -3.0400 2.4900 0.0000 C 0 0 0 0 0 0 -2.1700 2.9900 0.0000 C 0 0 0 0 0 0 -1.3100 2.4900 0.0000 C 0 0 0 0 0 0 -3.9000 2.9900 0.0000 C 0 0 0 0 0 0 2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 3.0400 -1.9900 0.0000 C 0 0 0 0 0 0 3.0400 -2.9900 0.0000 C 0 0 0 0 0 0 3.9000 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 2 4 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 1 0 18 19 1 0 18 20 1 0 M END > (6220) ST029406 > (6220) C15H21NO4 > (6220) 279.336090087891 > (6220) > (6220) 78 > (6220) D > (6220) 9 > (6220) MyriaScreenII > (6220) http://myriascreen.com/ > (6220) C(C(NC(=O)COc1ccc(cc1)C)CC(C)C)(=O)O > (6220) 4-methyl-2-[2-(4-methylphenoxy)acetylamino]pentanoic acid > (6220) 5 > (6220) 4 > (6220) 7 > (6220) -3.86557245254517 > (6220) 2.81491017341614 > (6220) 4 > (6220) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.4500 -1.4500 0.0000 S 0 0 0 0 0 0 1.3500 -0.9600 0.0000 N 0 0 0 0 0 0 2.2000 -1.4500 0.0000 C 0 0 0 0 0 0 2.2000 -2.4700 0.0000 O 0 0 0 0 0 0 3.0600 -0.9600 0.0000 C 0 0 0 0 0 0 1.3500 0.0200 0.0000 C 0 0 0 0 0 0 2.2000 0.5500 0.0000 C 0 0 0 0 0 0 2.2000 1.5400 0.0000 C 0 0 0 0 0 0 1.3500 2.0200 0.0000 C 0 0 0 0 0 0 0.4900 1.5400 0.0000 C 0 0 0 0 0 0 0.4900 0.5100 0.0000 C 0 0 0 0 0 0 1.3500 3.0000 0.0000 O 0 0 0 0 0 0 2.2000 3.4900 0.0000 C 0 0 0 0 0 0 -0.4500 -1.9800 0.0000 C 0 0 0 0 0 0 -0.4500 -3.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -3.4900 0.0000 C 0 0 0 0 0 0 -2.1600 -3.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -1.9800 0.0000 C 0 0 0 0 0 0 -1.3000 -1.4900 0.0000 C 0 0 0 0 0 0 -3.0600 -3.4900 0.0000 Cl 0 0 0 0 0 0 0.9400 -2.3400 0.0000 O 0 0 0 0 0 0 -0.0400 -0.5900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 21 2 0 1 22 2 0 2 3 1 0 2 6 1 0 3 4 2 0 3 5 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 M END > (6221) ST029438 > (6221) C15H14ClNO4S > (6221) 339.799194335938 > (6221) > (6221) 78 > (6221) E > (6221) 9 > (6221) MyriaScreenII > (6221) http://myriascreen.com/ > (6221) S(N(C(=O)C)c1ccc(cc1)OC)(c1ccc(cc1)Cl)(=O)=O > (6221) N-[(4-chlorophenyl)sulfonyl]-N-(4-methoxyphenyl)acetamide > (6221) 5 > (6221) 4 > (6221) 0 > (6221) -4.00364208221436 > (6221) 1.76774716377258 > (6221) 4 > (6221) 0 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 1 0 0 0 0 0999 V2000 0.0000 -1.4400 0.0000 N 0 0 0 0 0 0 0.9900 -1.4300 0.0000 C 0 0 0 0 0 0 1.3200 -2.3700 0.0000 S 0 0 0 0 0 0 0.5300 -2.9500 0.0000 C 0 0 0 0 0 0 -0.2700 -2.4000 0.0000 C 0 0 0 0 0 0 -1.2100 -2.7900 0.0000 O 0 0 0 0 0 0 0.5800 -3.9400 0.0000 C 0 0 0 0 0 0 -0.2700 -4.4900 0.0000 C 0 0 0 0 0 0 -1.1200 -4.0100 0.0000 C 0 0 0 0 0 0 -1.1600 -3.0300 0.0000 Cl 0 0 0 0 0 0 -1.9600 -4.5700 0.0000 C 0 0 0 0 0 0 -1.9000 -5.5500 0.0000 C 0 0 0 0 0 0 -1.0000 -6.0000 0.0000 C 0 0 0 0 0 0 -0.1600 -5.4700 0.0000 C 0 0 0 0 0 0 1.5400 -0.6100 0.0000 S 0 0 0 0 0 0 -0.6800 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 0.2000 0.0000 C 0 0 0 0 0 0 0.1500 1.0200 0.0000 C 0 0 0 0 0 0 1.1800 0.9100 0.0000 N 0 0 0 0 0 0 2.5700 0.7500 0.0000 C 0 0 0 0 0 0 2.0300 1.7200 0.0000 C 0 0 0 0 0 0 2.9000 1.2400 0.0000 C 0 0 1 0 0 0 3.0800 2.2100 0.0000 H 0 0 0 0 0 0 3.8500 1.3800 0.0000 C 0 0 0 0 0 0 4.2900 0.4300 0.0000 C 0 0 1 0 0 0 5.2800 0.5300 0.0000 H 0 0 0 0 0 0 3.4700 0.8500 0.0000 C 0 0 0 0 0 0 4.0600 -0.5300 0.0000 C 0 0 0 0 0 0 3.1100 -0.6700 0.0000 C 0 0 1 0 0 0 2.8900 -1.6300 0.0000 H 0 0 0 0 0 0 2.3400 -0.1700 0.0000 C 0 0 0 0 0 0 2.6400 0.2500 0.0000 C 0 0 0 0 0 0 -0.2300 1.9100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 1 0 2 15 2 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 33 2 0 19 20 1 0 20 21 1 0 20 27 1 0 20 31 1 0 22 21 1 0 22 23 1 6 22 24 1 0 22 32 1 0 25 24 1 0 25 26 1 1 25 27 1 0 25 28 1 0 29 28 1 0 29 30 1 6 29 31 1 0 29 32 1 0 M END > (6222) ST029443 > (6222) C23H25ClN2O2S2 > (6222) 461.048492431641 > (6222) > (6222) 78 > (6222) F > (6222) 9 > (6222) MyriaScreenII > (6222) http://myriascreen.com/ > (6222) N1(C(SC(/C1=O)=C/c1c(Cl)cccc1)=S)CCC(NC12C[C@@H]3C[C@H](C2)(C[C@H](C1)(C3)))=O > (6222) N-adamantanyl-3-{5-[(2-chlorophenyl)methylene]-4-oxo-2-thioxo(1,3-thiazolidin- 3-yl)}propanamide > (6222) 4 > (6222) 3 > (6222) 4 > (6222) -5.87266731262207 > (6222) 6.14044284820557 > (6222) 2 > (6222) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 -0.8600 1.9900 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.9900 0.0000 C 0 0 0 0 0 0 0.8700 2.9900 0.0000 C 0 0 0 0 0 0 1.7300 3.4900 0.0000 C 0 0 0 0 0 0 2.5900 2.9900 0.0000 C 0 0 0 0 0 0 3.4500 3.4900 0.0000 C 0 0 0 0 0 0 2.5900 1.9900 0.0000 C 0 0 0 0 0 0 1.7300 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5200 0.0000 O 0 0 0 0 0 0 2.1000 3.8500 0.0000 C 0 0 0 0 0 0 0.0000 3.4900 0.0000 O 0 0 0 0 0 0 -0.8600 2.9900 0.0000 C 0 0 0 0 0 0 -1.7300 3.4900 0.0000 C 0 0 0 0 0 0 -2.5800 2.9900 0.0000 C 0 0 0 0 0 0 -2.5800 1.9900 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5200 0.0000 O 0 0 0 0 0 0 -3.4300 3.4800 0.0000 C 0 0 0 0 0 0 -3.4400 2.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8200 0.0300 0.0000 C 0 0 0 0 0 0 0.0000 -1.4100 0.0000 C 0 0 0 0 0 0 0.8300 -0.9300 0.0000 C 0 0 0 0 0 0 1.6600 -1.4100 0.0000 C 0 0 0 0 0 0 1.6600 -2.3600 0.0000 C 0 0 0 0 0 0 2.4800 -2.8400 0.0000 C 0 0 0 0 0 0 3.3100 -2.3600 0.0000 C 0 0 0 0 0 0 3.3100 -1.4100 0.0000 C 0 0 0 0 0 0 2.4800 -0.9300 0.0000 C 0 0 0 0 0 0 0.8000 -2.8600 0.0000 N 0 0 0 0 0 0 0.8000 -3.8500 0.0000 O 0 0 0 0 0 0 -0.0600 -2.3600 0.0000 O 0 0 0 0 0 0 0.8300 0.0300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 17 1 0 2 3 1 0 2 21 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 11 1 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 19 1 0 15 20 1 0 16 17 1 0 17 18 2 0 21 22 2 0 21 34 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 34 1 0 25 26 2 0 25 30 1 0 26 27 1 0 26 31 1 0 27 28 2 0 28 29 1 0 29 30 2 0 31 32 2 0 31 33 1 0 M CHG 2 31 1 33 -1 M END > (6223) ST029559 > (6223) C27H27NO6 > (6223) 461.514526367188 > (6223) > (6223) 78 > (6223) G > (6223) 9 > (6223) MyriaScreenII > (6223) http://myriascreen.com/ > (6223) C=12C(C=3C(CC(CC3OC1CC(CC2=O)(C)C)(C)C)=O)c1oc(c2c([N+]([O-])=O)cccc2)cc1 > (6223) 3,3,6,6-tetramethyl-9-[5-(2-nitrophenyl)(2-furyl)]-2,3,4,5,6,7-hexahydroxanthe ne-1,8-dione > (6223) 7 > (6223) 3 > (6223) 2 > (6223) -6.19864368438721 > (6223) 6.9642186164856 > (6223) 6 > (6223) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.7500 0.0000 C 0 0 0 0 0 0 -3.8900 1.2500 0.0000 N 0 0 0 0 0 0 -3.8900 2.2500 0.0000 O 0 0 0 0 0 0 -4.7600 0.7500 0.0000 O 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -0.7500 0.0000 C 0 0 0 0 0 0 -1.2900 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 N 0 0 0 0 0 0 0.4400 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7500 0.0000 N 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 3.0400 -0.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -2.2400 0.0000 C 0 0 0 0 0 0 4.7600 -1.7400 0.0000 C 0 0 0 0 0 0 4.7600 -0.7400 0.0000 C 0 0 0 0 0 0 3.8900 -0.2400 0.0000 C 0 0 0 0 0 0 5.6300 -2.2400 0.0000 Cl 0 0 0 0 0 0 2.1700 0.7500 0.0000 O 0 0 0 0 0 0 0.4400 0.7500 0.0000 S 0 0 0 0 0 0 -1.2900 0.7500 0.0000 C 0 0 0 0 0 0 -2.1600 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2600 0.0000 C 0 0 0 0 0 0 -3.8900 -0.7500 0.0000 N 0 0 0 0 0 0 -3.8900 -1.7500 0.0000 C 0 0 0 0 0 0 -4.7700 -2.2500 0.0000 C 0 0 0 0 0 0 -5.6300 -1.7400 0.0000 O 0 0 0 0 0 0 -5.6300 -0.7400 0.0000 C 0 0 0 0 0 0 -4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 22 1 0 2 3 1 0 2 4 2 0 5 6 1 0 5 24 1 0 6 7 2 0 7 8 1 0 7 21 1 0 8 9 1 0 9 10 1 0 9 20 2 0 10 11 1 0 11 12 1 0 11 19 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 21 22 2 0 21 23 1 0 24 25 1 0 24 29 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M CHG 2 2 1 3 -1 M END > (6224) ST029591 > (6224) C19H19ClN4O4S > (6224) 434.903106689453 > (6224) > (6224) 78 > (6224) H > (6224) 9 > (6224) MyriaScreenII > (6224) http://myriascreen.com/ > (6224) c1([N+]([O-])=O)c(cc(NC(NC(c2ccc(cc2)Cl)=O)=S)c(c1)C)N1CCOCC1 > (6224) (4-chlorophenyl)-N-{[(2-methyl-5-morpholin-4-yl-4-nitrophenyl)amino]thioxometh yl}carboxamide > (6224) 8 > (6224) 4 > (6224) 0 > (6224) -4.68568849563599 > (6224) 3.16797971725464 > (6224) 4 > (6224) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 3.0200 0.8000 0.0000 S 0 0 0 0 0 0 4.0200 0.8000 0.0000 N 0 0 0 0 0 0 4.5300 -0.0800 0.0000 C 0 0 0 0 0 0 5.5100 -0.0800 0.0000 C 0 0 0 0 0 0 6.0200 0.8000 0.0000 C 0 0 0 0 0 0 5.5100 1.6500 0.0000 C 0 0 0 0 0 0 4.5100 1.6500 0.0000 C 0 0 0 0 0 0 2.0100 0.8000 0.0000 C 0 0 0 0 0 0 1.5100 -0.0600 0.0000 C 0 0 0 0 0 0 0.5000 -0.0600 0.0000 C 0 0 0 0 0 0 0.0000 0.8000 0.0000 C 0 0 0 0 0 0 -0.9900 0.8000 0.0000 N 0 0 0 0 0 0 -1.4900 -0.0400 0.0000 C 0 0 0 0 0 0 -2.5200 -0.0800 0.0000 C 0 0 0 0 0 0 -3.0400 -0.9400 0.0000 C 0 0 0 0 0 0 -4.0400 -0.9300 0.0000 C 0 0 0 0 0 0 -4.5300 -0.0400 0.0000 C 0 0 0 0 0 0 -4.0200 0.8100 0.0000 C 0 0 0 0 0 0 -3.0400 0.7800 0.0000 C 0 0 0 0 0 0 -5.5400 -0.0400 0.0000 O 0 0 0 0 0 0 -6.0200 0.8000 0.0000 C 0 0 0 0 0 0 -4.5400 -1.7900 0.0000 Br 0 0 0 0 0 0 -0.9900 -0.9300 0.0000 O 0 0 0 0 0 0 0.5000 1.6700 0.0000 C 0 0 0 0 0 0 1.4900 1.6700 0.0000 C 0 0 0 0 0 0 3.0200 -0.2000 0.0000 O 0 0 0 0 0 0 3.0200 1.7900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 26 2 0 1 27 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 8 25 2 0 9 10 2 0 10 11 1 0 11 12 1 0 11 24 2 0 12 13 1 0 13 14 1 0 13 23 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 22 1 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 24 25 1 0 M END > (6225) ST029623 > (6225) C19H21BrN2O4S > (6225) 453.356811523438 > (6225) > (6225) 78 > (6225) A > (6225) 10 > (6225) MyriaScreenII > (6225) http://myriascreen.com/ > (6225) S(N1CCCCC1)(c1ccc(NC(c2cc(Br)c(cc2)OC)=O)cc1)(=O)=O > (6225) (3-bromo-4-methoxyphenyl)-N-[4-(piperidylsulfonyl)phenyl]carboxamide > (6225) 6 > (6225) 4 > (6225) 2 > (6225) -5.0090389251709 > (6225) 4.24130725860596 > (6225) 4 > (6225) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -3.0400 0.4700 0.0000 S 0 0 0 0 0 0 -4.0500 0.3200 0.0000 N 0 0 0 0 0 0 -4.4100 -0.5800 0.0000 C 0 0 0 0 0 0 -5.4100 -0.7600 0.0000 C 0 0 0 0 0 0 -6.0200 0.0300 0.0000 C 0 0 0 0 0 0 -5.6800 0.9700 0.0000 C 0 0 0 0 0 0 -4.6700 1.1100 0.0000 C 0 0 0 0 0 0 -2.0400 0.6100 0.0000 C 0 0 0 0 0 0 -1.4300 -0.1900 0.0000 C 0 0 0 0 0 0 -0.4300 -0.0300 0.0000 C 0 0 0 0 0 0 -0.0500 0.8900 0.0000 C 0 0 0 0 0 0 0.9000 1.0500 0.0000 N 0 0 0 0 0 0 1.5300 0.2500 0.0000 C 0 0 0 0 0 0 2.5100 0.3100 0.0000 C 0 0 0 0 0 0 3.0900 -0.5000 0.0000 C 0 0 0 0 0 0 4.0800 -0.4500 0.0000 C 0 0 0 0 0 0 4.4900 0.5000 0.0000 C 0 0 0 0 0 0 3.9400 1.2800 0.0000 C 0 0 0 0 0 0 2.9200 1.1800 0.0000 C 0 0 0 0 0 0 4.3400 2.2100 0.0000 O 0 0 0 0 0 0 3.7700 3.0200 0.0000 C 0 0 0 0 0 0 5.5100 0.6000 0.0000 O 0 0 0 0 0 0 5.9600 1.5300 0.0000 C 0 0 0 0 0 0 4.7000 -1.2700 0.0000 O 0 0 0 0 0 0 5.6800 -1.1500 0.0000 C 0 0 0 0 0 0 1.1500 -0.6300 0.0000 O 0 0 0 0 0 0 -0.6700 1.6800 0.0000 C 0 0 0 0 0 0 -1.6700 1.5300 0.0000 C 0 0 0 0 0 0 -2.9000 -0.5200 0.0000 O 0 0 0 0 0 0 -3.1800 1.4500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 29 2 0 1 30 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 2 0 8 28 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 27 1 0 12 13 1 0 13 14 1 0 13 26 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 24 1 0 17 18 1 0 17 22 1 0 18 19 2 0 18 20 1 0 20 21 1 0 22 23 1 0 24 25 1 0 27 28 2 0 M END > (6226) ST029697 > (6226) C21H26N2O6S > (6226) 434.513305664063 > (6226) > (6226) 78 > (6226) B > (6226) 10 > (6226) MyriaScreenII > (6226) http://myriascreen.com/ > (6226) S(N1CCCCC1)(c1ccc(NC(c2cc(OC)c(c(c2)OC)OC)=O)cc1)(=O)=O > (6226) N-[4-(piperidylsulfonyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide > (6226) 8 > (6226) 4 > (6226) 2 > (6226) -4.80427598953247 > (6226) 3.21136903762817 > (6226) 6 > (6226) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -3.6200 0.3700 0.0000 S 0 0 0 0 0 0 -4.6000 0.3600 0.0000 N 0 0 0 0 0 0 -5.1100 -0.5100 0.0000 C 0 0 0 0 0 0 -6.1100 -0.4900 0.0000 N 0 0 0 0 0 0 -6.4100 -1.4600 0.0000 O 0 0 0 0 0 0 -5.6000 -2.0200 0.0000 C 0 0 0 0 0 0 -4.7800 -1.4300 0.0000 C 0 0 0 0 0 0 -5.6000 -3.0200 0.0000 C 0 0 0 0 0 0 -2.5900 0.3600 0.0000 C 0 0 0 0 0 0 -2.1100 -0.4800 0.0000 C 0 0 0 0 0 0 -1.1100 -0.4500 0.0000 C 0 0 0 0 0 0 -0.6100 0.4200 0.0000 C 0 0 0 0 0 0 0.3800 0.4200 0.0000 N 0 0 0 0 0 0 0.8800 1.2700 0.0000 C 0 0 0 0 0 0 0.3800 2.1500 0.0000 O 0 0 0 0 0 0 1.8800 1.2700 0.0000 C 0 0 0 0 0 0 2.4000 2.1300 0.0000 O 0 0 0 0 0 0 3.4000 2.1300 0.0000 C 0 0 0 0 0 0 3.8900 1.2700 0.0000 C 0 0 0 0 0 0 4.9000 1.2700 0.0000 C 0 0 0 0 0 0 5.4200 2.1300 0.0000 C 0 0 0 0 0 0 4.9000 3.0200 0.0000 C 0 0 0 0 0 0 3.8900 3.0200 0.0000 C 0 0 0 0 0 0 6.4100 2.1100 0.0000 C 0 0 0 0 0 0 -1.1000 1.2600 0.0000 C 0 0 0 0 0 0 -2.0900 1.2400 0.0000 C 0 0 0 0 0 0 -3.6200 1.4000 0.0000 O 0 0 0 0 0 0 -3.6000 -0.6300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 27 2 0 1 28 2 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 9 10 1 0 9 26 2 0 10 11 2 0 11 12 1 0 12 13 1 0 12 25 2 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 25 26 1 0 M END > (6227) ST029698 > (6227) C19H19N3O5S > (6227) 401.443084716797 > (6227) > (6227) 78 > (6227) C > (6227) 10 > (6227) MyriaScreenII > (6227) http://myriascreen.com/ > (6227) S(Nc1noc(c1)C)(c1ccc(NC(=O)COc2ccc(cc2)C)cc1)(=O)=O > (6227) N-(4-{[(5-methylisoxazol-3-yl)amino]sulfonyl}phenyl)-2-(4-methylphenoxy)acetam ide > (6227) 8 > (6227) 4 > (6227) 2 > (6227) -4.49756240844727 > (6227) 2.99654746055603 > (6227) 5 > (6227) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 28 0 0 0 0 0 0 0 0999 V2000 1.2800 0.6900 0.0000 C 0 0 0 0 0 0 1.5100 1.6300 0.0000 N 0 0 0 0 0 0 0.7900 2.3400 0.0000 C 0 0 0 0 0 0 -0.1700 2.0700 0.0000 C 0 0 0 0 0 0 -0.4500 1.1100 0.0000 N 0 0 0 0 0 0 -1.3900 0.8500 0.0000 C 0 0 0 0 0 0 -2.1000 1.5400 0.0000 O 0 0 0 0 0 0 -1.6600 -0.1100 0.0000 C 0 0 0 0 0 0 -2.6300 -0.3700 0.0000 O 0 0 0 0 0 0 -2.9000 -1.3600 0.0000 C 0 0 0 0 0 0 -3.8900 -1.6100 0.0000 C 0 0 0 0 0 0 -4.1500 -2.5700 0.0000 C 0 0 0 0 0 0 -3.4300 -3.2900 0.0000 C 0 0 0 0 0 0 -2.4700 -3.0300 0.0000 C 0 0 0 0 0 0 -2.2200 -2.0700 0.0000 C 0 0 0 0 0 0 -5.1400 -2.8500 0.0000 C 0 0 0 0 0 0 1.0600 3.3100 0.0000 C 0 0 0 0 0 0 0.3300 0.4200 0.0000 O 0 0 0 0 0 0 1.9800 0.0000 0.0000 C 0 0 0 0 0 0 1.7500 -0.9600 0.0000 O 0 0 0 0 0 0 2.4900 -1.6500 0.0000 C 0 0 0 0 0 0 3.4300 -1.3600 0.0000 C 0 0 0 0 0 0 4.1700 -2.0700 0.0000 C 0 0 0 0 0 0 3.9400 -3.0300 0.0000 C 0 0 0 0 0 0 2.9700 -3.3100 0.0000 C 0 0 0 0 0 0 2.2400 -2.6200 0.0000 C 0 0 0 0 0 0 5.1400 -1.7600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 19 1 0 2 3 1 0 3 4 1 0 3 17 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 12 16 1 0 13 14 2 0 14 15 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 23 27 1 0 24 25 1 0 25 26 2 0 M END > (6228) ST029702 > (6228) C21H26N2O4 > (6228) 370.448516845703 > (6228) > (6228) 78 > (6228) D > (6228) 10 > (6228) MyriaScreenII > (6228) http://myriascreen.com/ > (6228) C(NC(CNC(=O)COc1cc(C)ccc1)C)(=O)COc1cc(C)ccc1 > (6228) N-{1-methyl-2-[2-(3-methylphenoxy)acetylamino]ethyl}-2-(3-methylphenoxy)acetam ide > (6228) 6 > (6228) 4 > (6228) 9 > (6228) -4.75778436660767 > (6228) 3.84523344039917 > (6228) 4 > (6228) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.2500 -0.5300 0.0000 C 0 0 0 0 0 0 -0.7500 -0.6300 0.0000 C 0 0 0 0 0 0 -0.9400 -1.6100 0.0000 N 0 0 0 0 0 0 -0.0800 -2.1000 0.0000 O 0 0 0 0 0 0 0.6500 -1.4500 0.0000 C 0 0 0 0 0 0 1.6300 -1.6900 0.0000 C 0 0 0 0 0 0 -1.4300 0.0700 0.0000 C 0 0 0 0 0 0 -2.4100 -0.1800 0.0000 C 0 0 0 0 0 0 -2.6800 -1.1600 0.0000 Cl 0 0 0 0 0 0 -3.1000 0.5200 0.0000 C 0 0 0 0 0 0 -2.8500 1.4700 0.0000 C 0 0 0 0 0 0 -1.8800 1.7300 0.0000 C 0 0 0 0 0 0 -1.1700 1.0300 0.0000 C 0 0 0 0 0 0 0.7400 0.3500 0.0000 C 0 0 0 0 0 0 1.7600 0.3600 0.0000 N 0 0 0 0 0 0 2.2500 1.2300 0.0000 C 0 0 0 0 0 0 2.7400 2.1000 0.0000 C 0 0 0 0 0 0 3.1000 0.7300 0.0000 C 0 0 0 0 0 0 1.3700 1.7200 0.0000 C 0 0 0 0 0 0 0.2400 1.2200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 7 13 2 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 20 2 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 M END > (6229) ST029708 > (6229) C15H17ClN2O2 > (6229) 292.764953613281 > (6229) > (6229) 78 > (6229) E > (6229) 10 > (6229) MyriaScreenII > (6229) http://myriascreen.com/ > (6229) c1(c(noc1C)c1c(Cl)cccc1)C(NC(C)(C)C)=O > (6229) N-(tert-butyl)[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carboxamide > (6229) 4 > (6229) 4 > (6229) 2 > (6229) -4.38362550735474 > (6229) 3.91148638725281 > (6229) 2 > (6229) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -0.4500 -1.7200 0.0000 C 0 0 0 0 0 0 0.4100 -2.2200 0.0000 C 0 0 0 0 0 0 1.2900 -1.7200 0.0000 C 0 0 0 0 0 0 1.2900 -0.7200 0.0000 O 0 0 0 0 0 0 2.1600 -2.2200 0.0000 O 0 0 0 0 0 0 3.0400 -1.7000 0.0000 C 0 0 0 0 0 0 3.9200 -2.2100 0.0000 C 0 0 0 0 0 0 0.4300 -3.2300 0.0000 C 0 0 0 0 0 0 -0.4500 -3.7400 0.0000 N 0 0 0 0 0 0 -1.3100 -3.2300 0.0000 C 0 0 0 0 0 0 -1.3100 -2.2400 0.0000 C 0 0 0 0 0 0 -2.1900 -1.7400 0.0000 C 0 0 0 0 0 0 -3.0600 -2.2400 0.0000 C 0 0 0 0 0 0 -3.0600 -3.2300 0.0000 C 0 0 0 0 0 0 -2.1900 -3.7400 0.0000 C 0 0 0 0 0 0 -3.9200 -1.7300 0.0000 O 0 0 0 0 0 0 -3.9200 -0.7400 0.0000 C 0 0 0 0 0 0 -0.4500 -0.7300 0.0000 N 0 0 0 0 0 0 -0.4500 0.2700 0.0000 C 0 0 0 0 0 0 -1.3100 0.7700 0.0000 C 0 0 0 0 0 0 -1.3100 1.7500 0.0000 C 0 0 0 0 0 0 -0.4600 2.2600 0.0000 C 0 0 0 0 0 0 -0.4700 3.2500 0.0000 N 0 0 0 0 0 0 0.3900 3.7400 0.0000 C 0 0 0 0 0 0 -1.3200 3.7400 0.0000 C 0 0 0 0 0 0 0.4100 1.7600 0.0000 C 0 0 0 0 0 0 0.4100 0.7700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 11 1 0 1 18 1 0 2 3 1 0 2 8 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 1 0 18 19 1 0 19 20 2 0 19 27 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 26 1 0 23 24 1 0 23 25 1 0 26 27 2 0 M END > (6230) ST029856 > (6230) C21H23N3O3 > (6230) 365.432037353516 > (6230) > (6230) 78 > (6230) F > (6230) 10 > (6230) MyriaScreenII > (6230) http://myriascreen.com/ > (6230) c1(c(C(=O)OCC)cnc2c1cc(cc2)OC)Nc1ccc(cc1)N(C)C > (6230) ethyl 4-{[4-(dimethylamino)phenyl]amino}-6-methoxyquinoline-3-carboxylate > (6230) 6 > (6230) 4 > (6230) 4 > (6230) -5.15816068649292 > (6230) 4.64892244338989 > (6230) 3 > (6230) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 0.6900 -2.2200 0.0000 C 0 0 0 0 0 0 -0.1700 -2.7300 0.0000 C 0 0 0 0 0 0 -0.1700 -3.7200 0.0000 C 0 0 0 0 0 0 0.6900 -4.2400 0.0000 N 0 0 0 0 0 0 1.5800 -3.7200 0.0000 C 0 0 0 0 0 0 1.5600 -2.7100 0.0000 C 0 0 0 0 0 0 2.4600 -4.2200 0.0000 C 0 0 0 0 0 0 -1.0500 -4.2400 0.0000 C 0 0 0 0 0 0 -1.9200 -3.7200 0.0000 C 0 0 0 0 0 0 -1.9200 -2.7300 0.0000 C 0 0 0 0 0 0 -1.0500 -2.2300 0.0000 C 0 0 0 0 0 0 -2.7800 -2.2300 0.0000 Cl 0 0 0 0 0 0 0.6900 -1.2200 0.0000 N 0 0 0 0 0 0 0.6900 -0.2300 0.0000 C 0 0 0 0 0 0 1.5500 0.2700 0.0000 C 0 0 0 0 0 0 1.5500 1.2600 0.0000 C 0 0 0 0 0 0 0.6700 1.7600 0.0000 C 0 0 0 0 0 0 0.6700 2.7500 0.0000 C 0 0 0 0 0 0 -0.1900 3.2500 0.0000 O 0 0 0 0 0 0 1.5300 3.2500 0.0000 O 0 0 0 0 0 0 1.5300 4.2400 0.0000 C 0 0 0 0 0 0 -0.1700 1.2600 0.0000 C 0 0 0 0 0 0 -0.1700 0.2700 0.0000 C 0 0 0 0 0 0 2.7800 -1.0000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 13 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 7 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 13 14 1 0 14 15 1 0 14 23 2 0 15 16 2 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 18 20 1 0 20 21 1 0 22 23 1 0 M END > (6231) ST029907 > (6231) C18H16Cl2N2O2 > (6231) 363.242706298828 > (6231) > (6231) 78 > (6231) G > (6231) 10 > (6231) MyriaScreenII > (6231) http://myriascreen.com/ > (6231) c1(c2c(ccc(c2)Cl)nc(c1)C)Nc1ccc(C(=O)OC)cc1.Cl > (6231) methyl 4-[(6-chloro-2-methyl-4-quinolyl)amino]benzoate, chloride > (6231) 4 > (6231) 4 > (6231) 1 > (6231) -5.21268320083618 > (6231) 5.254958152771 > (6231) 2 > (6231) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 3.5900 -0.0400 0.0000 C 0 0 0 0 0 0 2.6000 -0.0400 0.0000 S 0 0 0 0 0 0 2.2700 0.9300 0.0000 C 0 0 0 0 0 0 3.0900 1.5000 0.0000 N 0 0 0 0 0 0 3.9100 0.9300 0.0000 C 0 0 0 0 0 0 4.8400 1.2900 0.0000 C 0 0 0 0 0 0 1.3300 1.2900 0.0000 N 0 0 0 0 0 0 0.4100 1.6200 0.0000 C 0 0 0 0 0 0 0.2300 2.6100 0.0000 O 0 0 0 0 0 0 -0.3500 1.0000 0.0000 C 0 0 0 0 0 0 -1.2800 1.3500 0.0000 O 0 0 0 0 0 0 -2.0500 0.7100 0.0000 C 0 0 0 0 0 0 -2.9900 1.0700 0.0000 C 0 0 0 0 0 0 -3.7600 0.4400 0.0000 C 0 0 0 0 0 0 -3.6000 -0.5400 0.0000 C 0 0 0 0 0 0 -4.3700 -1.1700 0.0000 C 0 0 0 0 0 0 -5.3000 -0.8200 0.0000 C 0 0 0 0 0 0 -4.2100 -2.1500 0.0000 C 0 0 0 0 0 0 -4.7700 -0.2600 0.0000 C 0 0 0 0 0 0 -2.6700 -0.9000 0.0000 C 0 0 0 0 0 0 -1.8900 -0.2600 0.0000 C 0 0 0 0 0 0 4.1700 -0.8600 0.0000 C 0 0 0 0 0 0 3.7700 -1.7800 0.0000 O 0 0 0 0 0 0 5.1800 -0.7500 0.0000 O 0 0 0 0 0 0 5.7800 -1.5600 0.0000 C 0 0 0 0 0 0 5.3900 -2.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 22 1 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 21 2 0 13 14 2 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 1 0 16 18 1 0 16 19 1 0 20 21 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 M END > (6232) ST030171 > (6232) C19H24N2O4S > (6232) 376.476654052734 > (6232) > (6232) 78 > (6232) H > (6232) 10 > (6232) MyriaScreenII > (6232) http://myriascreen.com/ > (6232) c1(sc(NC(=O)COc2ccc(C(C)(C)C)cc2)nc1C)C(=O)OCC > (6232) ethyl 2-{2-[4-(tert-butyl)phenoxy]acetylamino}-4-methyl-1,3-thiazole-5-carboxy late > (6232) 6 > (6232) 4 > (6232) 5 > (6232) -4.94204330444336 > (6232) 4.2996940612793 > (6232) 4 > (6232) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 N 0 0 0 0 0 0 1.2900 0.2500 0.0000 C 0 0 0 0 0 0 1.2900 -0.7500 0.0000 C 0 0 0 0 0 0 2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 N 0 0 0 0 0 0 3.9000 -2.2500 0.0000 C 0 0 0 0 0 0 4.7600 -0.7400 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 2.1600 0.7500 0.0000 C 0 0 0 0 0 0 -0.4400 2.2500 0.0000 O 0 0 0 0 0 0 -1.2900 0.7500 0.0000 C 0 0 0 0 0 0 -2.1500 1.2500 0.0000 O 0 0 0 0 0 0 -3.0200 0.7600 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2300 0.0000 C 0 0 0 0 0 0 -3.9000 -0.7300 0.0000 C 0 0 0 0 0 0 -4.7600 -0.2300 0.0000 C 0 0 0 0 0 0 -4.7500 0.7700 0.0000 C 0 0 0 0 0 0 -3.8800 1.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 1 0 3 4 2 0 3 11 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 7 9 1 0 10 11 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (6233) ST030183 > (6233) C16H18N2O2 > (6233) 270.331207275391 > (6233) > (6233) 78 > (6233) A > (6233) 11 > (6233) MyriaScreenII > (6233) http://myriascreen.com/ > (6233) C(Nc1ccc(cc1)N(C)C)(=O)COc1ccccc1 > (6233) N-[4-(dimethylamino)phenyl]-2-phenoxyacetamide > (6233) 4 > (6233) 4 > (6233) 2 > (6233) -4.23072719573975 > (6233) 3.4053635597229 > (6233) 2 > (6233) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.3500 0.2600 0.0000 N 0 0 0 0 0 0 -1.2000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.0800 0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 1.2500 0.0000 C 0 0 0 0 0 0 -2.9600 1.7500 0.0000 C 0 0 0 0 0 0 -1.2200 1.7500 0.0000 C 0 0 0 0 0 0 -2.9400 -0.2500 0.0000 C 0 0 0 0 0 0 -2.9400 -1.2600 0.0000 C 0 0 0 0 0 0 -2.0800 -1.7600 0.0000 C 0 0 0 0 0 0 -1.2000 -1.2600 0.0000 C 0 0 0 0 0 0 -0.3500 -1.7600 0.0000 C 0 0 0 0 0 0 0.5000 0.7700 0.0000 C 0 0 0 0 0 0 1.3600 0.2700 0.0000 C 0 0 0 0 0 0 2.2700 0.6700 0.0000 S 0 0 0 0 0 0 2.9600 -0.0600 0.0000 C 0 0 0 0 0 0 2.4600 -0.9300 0.0000 C 0 0 0 0 0 0 1.4700 -0.7300 0.0000 C 0 0 0 0 0 0 0.5000 1.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 3 2 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 12 18 2 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (6234) ST030191 > (6234) C15H17NOS > (6234) 259.372131347656 > (6234) > (6234) 78 > (6234) B > (6234) 11 > (6234) MyriaScreenII > (6234) http://myriascreen.com/ > (6234) N(c1c(C(C)C)cccc1C)C(c1sccc1)=O > (6234) N-[6-methyl-2-(methylethyl)phenyl]-2-thienylcarboxamide > (6234) 2 > (6234) 4 > (6234) 2 > (6234) -4.61211347579956 > (6234) 4.92837285995483 > (6234) 1 > (6234) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -1.7300 -1.9800 0.0000 C 0 0 0 0 0 0 -2.6000 -2.4800 0.0000 C 0 0 0 0 0 0 -2.6000 -3.4800 0.0000 C 0 0 0 0 0 0 -1.7400 -3.9900 0.0000 C 0 0 0 0 0 0 -0.8800 -3.4900 0.0000 C 0 0 0 0 0 0 -0.8700 -2.4900 0.0000 C 0 0 0 0 0 0 -0.0100 -4.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.9700 0.0000 C 0 0 0 0 0 0 -3.4600 -0.9700 0.0000 C 0 0 0 0 0 0 -4.3300 -2.4700 0.0000 C 0 0 0 0 0 0 -1.7200 -0.9800 0.0000 O 0 0 0 0 0 0 -0.8500 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8600 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.9900 0.0000 N 0 0 0 0 0 0 0.8700 1.4900 0.0000 C 0 0 0 0 0 0 0.8700 2.4900 0.0000 C 0 0 0 0 0 0 1.7300 3.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 3.4600 3.0000 0.0000 C 0 0 0 0 0 0 3.4500 4.0000 0.0000 O 0 0 0 0 0 0 4.3300 2.5100 0.0000 N 0 0 0 0 0 0 2.6000 1.4900 0.0000 C 0 0 0 0 0 0 1.7300 0.9900 0.0000 C 0 0 0 0 0 0 -1.7200 0.9900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 11 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 8 9 1 0 8 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 24 2 0 14 15 1 0 15 16 2 0 15 23 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 22 1 0 19 20 2 0 19 21 1 0 22 23 2 0 M END > (6235) ST030197 > (6235) C19H22N2O3 > (6235) 326.395355224609 > (6235) > (6235) 78 > (6235) C > (6235) 11 > (6235) MyriaScreenII > (6235) http://myriascreen.com/ > (6235) c1(c(ccc(c1)C)C(C)C)OCC(Nc1ccc(C(=O)N)cc1)=O > (6235) 4-{2-[5-methyl-2-(methylethyl)phenoxy]acetylamino}benzamide > (6235) 5 > (6235) 4 > (6235) 4 > (6235) -4.38279342651367 > (6235) 3.69727754592896 > (6235) 3 > (6235) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.2900 -0.2500 0.0000 C 0 0 0 0 0 0 1.2900 0.7400 0.0000 C 0 0 0 0 0 0 0.4300 1.2400 0.0000 C 0 0 0 0 0 0 -0.4400 0.7400 0.0000 Cl 0 0 0 0 0 0 0.4300 2.2500 0.0000 C 0 0 0 0 0 0 1.2900 2.7500 0.0000 C 0 0 0 0 0 0 2.1600 2.2500 0.0000 C 0 0 0 0 0 0 2.1600 1.2400 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 N 0 0 0 0 0 0 -0.4400 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4400 -2.2500 0.0000 C 0 0 0 0 0 0 0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.7400 0.0000 C 0 0 0 0 0 0 -2.1600 -2.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7400 0.0000 C 0 0 0 0 0 0 2.1500 -0.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 17 2 0 2 3 2 0 2 8 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (6236) ST030332 > (6236) C14H18ClNO > (6236) 251.755752563477 > (6236) > (6236) 78 > (6236) D > (6236) 11 > (6236) MyriaScreenII > (6236) http://myriascreen.com/ > (6236) C(c1c(Cl)cccc1)(NC1C(C)CCCC1)=O > (6236) (2-chlorophenyl)-N-(2-methylcyclohexyl)carboxamide > (6236) 2 > (6236) 4 > (6236) 2 > (6236) -4.53556394577026 > (6236) 4.93177843093872 > (6236) 1 > (6236) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 2.1500 1.2600 0.0000 C 0 0 0 0 0 0 3.0300 0.7700 0.0000 N 0 0 0 0 0 0 3.9000 0.2800 0.0000 C 0 0 0 0 0 0 3.9100 -0.7200 0.0000 C 0 0 0 0 0 0 4.7600 0.7800 0.0000 C 0 0 0 0 0 0 2.1500 2.2600 0.0000 O 0 0 0 0 0 0 1.2900 0.7600 0.0000 C 0 0 0 0 0 0 0.4200 1.2500 0.0000 O 0 0 0 0 0 0 -0.4400 0.7500 0.0000 C 0 0 0 0 0 0 -0.4400 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7600 0.0000 C 0 0 0 0 0 0 -3.9000 -2.2600 0.0000 C 0 0 0 0 0 0 -4.7600 -1.7600 0.0000 C 0 0 0 0 0 0 -4.7600 -0.7600 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.7500 0.0000 C 0 0 0 0 0 0 -1.3200 1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 7 1 0 2 3 1 0 3 4 1 0 3 5 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 20 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 19 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 2 0 M END > (6237) ST030354 > (6237) C17H19NO2 > (6237) 269.343414306641 > (6237) > (6237) 78 > (6237) E > (6237) 11 > (6237) MyriaScreenII > (6237) http://myriascreen.com/ > (6237) C(NC(C)C)(=O)COc1ccc(cc1)c1ccccc1 > (6237) N-(methylethyl)-2-(4-phenylphenoxy)acetamide > (6237) 3 > (6237) 4 > (6237) 3 > (6237) -4.45407199859619 > (6237) 4.09409952163696 > (6237) 2 > (6237) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 0.8700 -1.3100 0.0000 C 0 0 0 0 0 0 -0.0100 -0.7900 0.0000 N 0 0 0 0 0 0 -0.9200 -1.2900 0.0000 C 0 0 0 0 0 0 -1.8000 -0.7700 0.0000 C 0 0 0 0 0 0 -2.6800 -1.2700 0.0000 C 0 0 0 0 0 0 -2.7200 -2.2600 0.0000 F 0 0 0 0 0 0 -3.5400 -0.7300 0.0000 C 0 0 0 0 0 0 -3.5400 0.2700 0.0000 C 0 0 0 0 0 0 -2.6300 0.7800 0.0000 C 0 0 0 0 0 0 -1.7700 0.2500 0.0000 C 0 0 0 0 0 0 1.7500 -0.8200 0.0000 N 0 0 0 0 0 0 1.7700 0.1900 0.0000 C 0 0 0 0 0 0 0.9200 0.7100 0.0000 C 0 0 0 0 0 0 0.9500 1.5300 0.0000 C 0 0 0 0 0 0 2.6500 0.6900 0.0000 C 0 0 0 0 0 0 0.8400 -2.2900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 16 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 M END > (6238) ST030639 > (6238) C12H17FN2O > (6238) 224.278259277344 > (6238) > (6238) 78 > (6238) F > (6238) 11 > (6238) MyriaScreenII > (6238) http://myriascreen.com/ > (6238) C(NCc1c(F)cccc1)(NC(CC)C)=O > (6238) N-[(2-fluorophenyl)methyl][(methylpropyl)amino]carboxamide > (6238) 3 > (6238) 4 > (6238) 4 > (6238) -4.0222282409668 > (6238) 3.93914198875427 > (6238) 1 > (6238) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 1.2500 3.6200 0.0000 C 0 0 0 0 0 0 1.2500 3.0500 0.0000 C 0 0 0 0 0 0 2.1100 2.5600 0.0000 C 0 0 0 0 0 0 2.1100 1.5500 0.0000 C 0 0 0 0 0 0 1.2500 1.0300 0.0000 C 0 0 0 0 0 0 1.2600 -0.0400 0.0000 N 0 0 0 0 0 0 0.3700 -0.5700 0.0000 C 0 0 0 0 0 0 0.3700 -1.6300 0.0000 N 0 0 0 0 0 0 -0.5500 -2.1900 0.0000 C 0 0 0 0 0 0 -0.5500 -3.2200 0.0000 C 0 0 0 0 0 0 -1.4400 -3.7500 0.0000 C 0 0 0 0 0 0 -1.4300 -4.5400 0.0000 F 0 0 0 0 0 0 -2.3400 -3.2200 0.0000 C 0 0 0 0 0 0 -2.3400 -2.1900 0.0000 C 0 0 0 0 0 0 -1.4400 -1.6600 0.0000 C 0 0 0 0 0 0 -0.5200 -0.0400 0.0000 O 0 0 0 0 0 0 0.3700 1.5500 0.0000 C 0 0 0 0 0 0 0.3700 2.5600 0.0000 C 0 0 0 0 0 0 0.3700 4.0800 0.0000 F 0 0 0 0 0 0 1.5300 4.5400 0.0000 F 0 0 0 0 0 0 2.3400 3.9200 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 18 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 17 2 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 17 18 1 0 M END > (6239) ST030646 > (6239) C14H10F4N2O > (6239) 298.239898681641 > (6239) > (6239) 78 > (6239) G > (6239) 11 > (6239) MyriaScreenII > (6239) http://myriascreen.com/ > (6239) C(c1ccc(NC(Nc2cc(F)ccc2)=O)cc1)(F)(F)F > (6239) N-(3-fluorophenyl){[4-(trifluoromethyl)phenyl]amino}carboxamide > (6239) 3 > (6239) 4 > (6239) 0 > (6239) -4.25842761993408 > (6239) 4.33231735229492 > (6239) 1 > (6239) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 1.6600 3.2600 0.0000 C 0 0 0 0 0 0 1.6600 2.2600 0.0000 C 0 0 0 0 0 0 2.5200 1.7600 0.0000 C 0 0 0 0 0 0 2.5200 0.7600 0.0000 C 0 0 0 0 0 0 1.6600 0.2600 0.0000 C 0 0 0 0 0 0 1.6600 -0.7600 0.0000 N 0 0 0 0 0 0 0.8000 -1.2600 0.0000 C 0 0 0 0 0 0 0.8000 -2.2600 0.0000 N 0 0 0 0 0 0 -0.0600 -2.7600 0.0000 C 0 0 0 0 0 0 -0.9100 -2.2600 0.0000 C 0 0 0 0 0 0 -1.8000 -2.7600 0.0000 C 0 0 0 0 0 0 -1.7700 -3.7600 0.0000 C 0 0 0 0 0 0 -0.9100 -4.2500 0.0000 C 0 0 0 0 0 0 -0.0600 -3.7600 0.0000 C 0 0 0 0 0 0 -2.6600 -4.2500 0.0000 C 0 0 0 0 0 0 -0.0800 -0.7600 0.0000 O 0 0 0 0 0 0 0.8000 0.7600 0.0000 C 0 0 0 0 0 0 0.8000 1.7600 0.0000 C 0 0 0 0 0 0 0.6700 3.2600 0.0000 F 0 0 0 0 0 0 1.6600 4.2500 0.0000 F 0 0 0 0 0 0 2.6600 3.2600 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 18 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 17 2 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 17 18 1 0 M END > (6240) ST030667 > (6240) C15H13F3N2O > (6240) 294.276306152344 > (6240) > (6240) 78 > (6240) H > (6240) 11 > (6240) MyriaScreenII > (6240) http://myriascreen.com/ > (6240) C(c1ccc(NC(Nc2ccc(cc2)C)=O)cc1)(F)(F)F > (6240) N-(4-methylphenyl){[4-(trifluoromethyl)phenyl]amino}carboxamide > (6240) 3 > (6240) 4 > (6240) 0 > (6240) -4.45467805862427 > (6240) 4.75731515884399 > (6240) 1 > (6240) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.4200 -0.6400 0.0000 N 0 0 0 0 0 0 -2.3900 -0.8400 0.0000 C 0 0 0 0 0 0 -2.8900 0.0300 0.0000 N 0 0 0 0 0 0 -2.2300 0.7700 0.0000 N 0 0 0 0 0 0 -1.3100 0.3600 0.0000 C 0 0 0 0 0 0 -0.4500 0.8600 0.0000 S 0 0 0 0 0 0 0.4200 0.3600 0.0000 C 0 0 0 0 0 0 1.2800 0.8600 0.0000 C 0 0 0 0 0 0 1.2800 1.8700 0.0000 C 0 0 0 0 0 0 2.1400 2.3700 0.0000 C 0 0 0 0 0 0 3.0200 1.8700 0.0000 C 0 0 0 0 0 0 3.0200 0.8600 0.0000 C 0 0 0 0 0 0 2.1400 0.3600 0.0000 C 0 0 0 0 0 0 3.8800 2.3600 0.0000 O 0 0 0 0 0 0 3.8800 3.3600 0.0000 C 0 0 0 0 0 0 -2.8000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.7800 -1.9600 0.0000 O 0 0 0 0 0 0 -3.8800 -2.9500 0.0000 C 0 0 0 0 0 0 -2.9700 -3.3600 0.0000 C 0 0 0 0 0 0 -2.3000 -2.6200 0.0000 C 0 0 0 0 0 0 -0.6700 -1.3000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (6241) L405353 > (6241) C15H15N3O2S > (6241) 301.369110107422 > (6241) > (6241) 79 > (6241) A > (6241) 2 > (6241) MyriaScreenII > (6241) http://myriascreen.com/ > (6241) n1(c(nnc1SCc1ccc(cc1)OC)c1occc1)C > (6241) 1-[(5-(2-furyl)-4-methyl(1,2,4-triazol-3-ylthio))methyl]-4-methoxybenzene > (6241) 5 > (6241) 4 > (6241) 3 > (6241) -4.50617790222168 > (6241) 3.86481952667236 > (6241) 2 > (6241) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.2500 0.4600 0.0000 N 0 0 0 0 0 0 0.0600 1.4100 0.0000 C 0 0 0 0 0 0 1.0500 1.4100 0.0000 N 0 0 0 0 0 0 1.3700 0.4600 0.0000 N 0 0 0 0 0 0 0.5600 -0.1300 0.0000 C 0 0 0 0 0 0 0.5600 -1.1300 0.0000 S 0 0 0 0 0 0 1.4300 -1.6300 0.0000 C 0 0 0 0 0 0 1.4300 -2.6300 0.0000 C 0 0 0 0 0 0 0.5700 -3.1300 0.0000 C 0 0 0 0 0 0 0.5700 -4.1400 0.0000 C 0 0 0 0 0 0 -0.3000 -4.6400 0.0000 O 0 0 0 0 0 0 -1.1700 -4.1400 0.0000 C 0 0 0 0 0 0 1.4300 -4.6400 0.0000 C 0 0 0 0 0 0 2.3000 -4.1400 0.0000 C 0 0 0 0 0 0 2.3000 -3.1300 0.0000 C 0 0 0 0 0 0 -0.5300 2.2200 0.0000 C 0 0 0 0 0 0 -1.5300 2.1100 0.0000 C 0 0 0 0 0 0 -2.1100 2.9200 0.0000 C 0 0 0 0 0 0 -1.7100 3.8300 0.0000 C 0 0 0 0 0 0 -0.7200 3.9400 0.0000 C 0 0 0 0 0 0 -0.1300 3.1300 0.0000 C 0 0 0 0 0 0 -2.3000 4.6400 0.0000 C 0 0 0 0 0 0 -1.2000 0.1500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 23 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 15 1 0 9 10 1 0 10 11 1 0 10 13 2 0 11 12 1 0 13 14 1 0 14 15 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (6242) L406880 > (6242) C17H18N4OS > (6242) 326.422271728516 > (6242) > (6242) 79 > (6242) B > (6242) 2 > (6242) MyriaScreenII > (6242) http://myriascreen.com/ > (6242) n1(c(nnc1SCc1cc(OC)ccc1)c1ccc(cc1)C)N > (6242) 3-[(3-methoxyphenyl)methylthio]-5-(4-methylphenyl)-1,2,4-triazole-4-ylamine > (6242) 5 > (6242) 4 > (6242) 4 > (6242) -4.93262910842896 > (6242) 5.12496185302734 > (6242) 1 > (6242) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.5500 -0.8800 0.0000 N 0 0 0 0 0 0 -1.5300 -1.1000 0.0000 C 0 0 0 0 0 0 -2.0300 -0.2300 0.0000 N 0 0 0 0 0 0 -1.3600 0.5100 0.0000 N 0 0 0 0 0 0 -0.4500 0.1100 0.0000 C 0 0 0 0 0 0 0.4100 0.6100 0.0000 S 0 0 0 0 0 0 0.4100 1.6100 0.0000 C 0 0 0 0 0 0 1.2800 2.1200 0.0000 C 0 0 0 0 0 0 1.2700 3.1200 0.0000 C 0 0 0 0 0 0 0.4000 3.6100 0.0000 F 0 0 0 0 0 0 2.1300 3.6200 0.0000 C 0 0 0 0 0 0 3.0000 3.1300 0.0000 C 0 0 0 0 0 0 3.0000 2.1300 0.0000 C 0 0 0 0 0 0 2.1400 1.6200 0.0000 C 0 0 0 0 0 0 -1.9300 -2.0200 0.0000 C 0 0 0 0 0 0 -2.9000 -2.2300 0.0000 O 0 0 0 0 0 0 -3.0000 -3.2200 0.0000 C 0 0 0 0 0 0 -2.0900 -3.6200 0.0000 C 0 0 0 0 0 0 -1.4300 -2.8800 0.0000 C 0 0 0 0 0 0 0.2000 -1.5500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (6243) L406953 > (6243) C14H12FN3OS > (6243) 289.333312988281 > (6243) > (6243) 79 > (6243) C > (6243) 2 > (6243) MyriaScreenII > (6243) http://myriascreen.com/ > (6243) n1(c(nnc1SCc1c(F)cccc1)c1occc1)C > (6243) 3-[(2-fluorophenyl)methylthio]-5-(2-furyl)-4-methyl-1,2,4-triazole > (6243) 4 > (6243) 4 > (6243) 4 > (6243) -4.45234727859497 > (6243) 4.0336012840271 > (6243) 1 > (6243) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.0500 1.5700 0.0000 C 0 0 0 0 0 0 -0.8100 1.0800 0.0000 C 0 0 0 0 0 0 -0.8100 0.0700 0.0000 N 0 0 0 0 0 0 0.0500 -0.4300 0.0000 C 0 0 0 0 0 0 0.9200 0.0700 0.0000 N 0 0 0 0 0 0 0.9200 1.0800 0.0000 C 0 0 0 0 0 0 1.7900 1.5700 0.0000 O 0 0 0 0 0 0 1.7900 -0.4300 0.0000 C 0 0 0 0 0 0 1.7900 -1.4300 0.0000 C 0 0 0 0 0 0 0.0500 -1.4300 0.0000 S 0 0 0 0 0 0 -0.8100 -1.9200 0.0000 C 0 0 0 0 0 0 -0.8100 -2.9200 0.0000 C 0 0 0 0 0 0 -1.6800 -3.4200 0.0000 C 0 0 0 0 0 0 -1.9400 -2.4500 0.0000 C 0 0 0 0 0 0 -1.4200 -4.3800 0.0000 C 0 0 0 0 0 0 -2.6500 -3.6800 0.0000 C 0 0 0 0 0 0 0.0500 -3.4300 0.0000 O 0 0 0 0 0 0 -1.5600 1.7400 0.0000 S 0 0 0 0 0 0 -1.1600 2.6600 0.0000 C 0 0 0 0 0 0 -0.1600 2.5600 0.0000 C 0 0 0 0 0 0 0.4200 3.3700 0.0000 C 0 0 0 0 0 0 0.0100 4.2800 0.0000 C 0 0 0 0 0 0 -0.9800 4.3800 0.0000 C 0 0 0 0 0 0 -1.5700 3.5600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 1 0 13 15 1 0 13 16 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (6244) L407895 > (6244) C18H24N2O2S2 > (6244) 364.532836914063 > (6244) > (6244) 79 > (6244) D > (6244) 2 > (6244) MyriaScreenII > (6244) http://myriascreen.com/ > (6244) c12c(nc(n(c1=O)CC)SCC(C(C)(C)C)=O)sc1c2CCCC1 > (6244) 2-(3,3-dimethyl-2-oxobutylthio)-3-ethyl-3,5,6,7,8-pentahydrobenzo[b]thiopheno[ 2,3-d]pyrimidin-4-one > (6244) 4 > (6244) 4 > (6244) 4 > (6244) -4.95412874221802 > (6244) 4.13817167282104 > (6244) 2 > (6244) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.1900 0.4600 0.0000 N 0 0 0 0 0 0 0.1200 1.4100 0.0000 C 0 0 0 0 0 0 1.1200 1.4100 0.0000 N 0 0 0 0 0 0 1.4300 0.4600 0.0000 N 0 0 0 0 0 0 0.6200 -0.1300 0.0000 C 0 0 0 0 0 0 0.6200 -1.1300 0.0000 S 0 0 0 0 0 0 1.4900 -1.6300 0.0000 C 0 0 0 0 0 0 1.4900 -2.6300 0.0000 C 0 0 0 0 0 0 2.3600 -3.1400 0.0000 C 0 0 0 0 0 0 3.2300 -2.6400 0.0000 C 0 0 0 0 0 0 2.3600 -4.1400 0.0000 C 0 0 0 0 0 0 1.4900 -4.6400 0.0000 C 0 0 0 0 0 0 0.6300 -4.1400 0.0000 C 0 0 0 0 0 0 0.6300 -3.1400 0.0000 C 0 0 0 0 0 0 -0.4700 2.2200 0.0000 C 0 0 0 0 0 0 -1.4600 2.1100 0.0000 C 0 0 0 0 0 0 -2.0500 2.9200 0.0000 C 0 0 0 0 0 0 -1.6500 3.8300 0.0000 C 0 0 0 0 0 0 -0.6500 3.9400 0.0000 C 0 0 0 0 0 0 -0.0600 3.1300 0.0000 C 0 0 0 0 0 0 -2.2400 4.6400 0.0000 O 0 0 0 0 0 0 -3.2300 4.5300 0.0000 C 0 0 0 0 0 0 -1.1400 0.1400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 23 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 M END > (6245) L408662 > (6245) C17H18N4OS > (6245) 326.422271728516 > (6245) > (6245) 79 > (6245) E > (6245) 2 > (6245) MyriaScreenII > (6245) http://myriascreen.com/ > (6245) n1(c(nnc1SCc1c(C)cccc1)c1ccc(cc1)OC)N > (6245) 5-(4-methoxyphenyl)-3-[(2-methylphenyl)methylthio]-1,2,4-triazole-4-ylamine > (6245) 5 > (6245) 4 > (6245) 3 > (6245) -4.93428802490234 > (6245) 5.12340879440308 > (6245) 1 > (6245) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.2500 0.9600 0.0000 N 0 0 0 0 0 0 0.0600 1.9100 0.0000 C 0 0 0 0 0 0 1.0500 1.9100 0.0000 N 0 0 0 0 0 0 1.3700 0.9600 0.0000 N 0 0 0 0 0 0 0.5600 0.3700 0.0000 C 0 0 0 0 0 0 0.5600 -0.6300 0.0000 S 0 0 0 0 0 0 1.4300 -1.1300 0.0000 C 0 0 0 0 0 0 1.4300 -2.1300 0.0000 C 0 0 0 0 0 0 0.5700 -2.6300 0.0000 C 0 0 0 0 0 0 0.5700 -3.6400 0.0000 C 0 0 0 0 0 0 1.4300 -4.1400 0.0000 C 0 0 0 0 0 0 1.4300 -5.1400 0.0000 F 0 0 0 0 0 0 2.3000 -3.6400 0.0000 C 0 0 0 0 0 0 2.3000 -2.6300 0.0000 C 0 0 0 0 0 0 -0.5300 2.7200 0.0000 C 0 0 0 0 0 0 -1.5300 2.6100 0.0000 C 0 0 0 0 0 0 -2.1100 3.4200 0.0000 C 0 0 0 0 0 0 -1.7100 4.3300 0.0000 C 0 0 0 0 0 0 -0.7200 4.4400 0.0000 C 0 0 0 0 0 0 -0.1300 3.6300 0.0000 C 0 0 0 0 0 0 -2.3000 5.1400 0.0000 C 0 0 0 0 0 0 -1.2000 0.6500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 22 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (6246) L408727 > (6246) C16H15FN4S > (6246) 314.386474609375 > (6246) > (6246) 79 > (6246) F > (6246) 2 > (6246) MyriaScreenII > (6246) http://myriascreen.com/ > (6246) n1(c(nnc1SCc1ccc(cc1)F)c1ccc(cc1)C)N > (6246) 3-[(4-fluorophenyl)methylthio]-5-(4-methylphenyl)-1,2,4-triazole-4-ylamine > (6246) 4 > (6246) 4 > (6246) 2 > (6246) -4.85533618927002 > (6246) 5.21079635620117 > (6246) 0 > (6246) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.1200 1.5600 0.0000 N 0 0 0 0 0 0 0.4300 2.5100 0.0000 C 0 0 0 0 0 0 1.4300 2.5100 0.0000 N 0 0 0 0 0 0 1.7400 1.5600 0.0000 N 0 0 0 0 0 0 0.9300 0.9700 0.0000 C 0 0 0 0 0 0 0.9300 -0.0300 0.0000 S 0 0 0 0 0 0 0.0700 -0.5300 0.0000 C 0 0 0 0 0 0 0.0700 -1.5300 0.0000 C 0 0 0 0 0 0 -0.8000 -2.0300 0.0000 C 0 0 0 0 0 0 -0.8000 -3.0300 0.0000 C 0 0 0 0 0 0 0.0700 -3.5400 0.0000 C 0 0 0 0 0 0 0.0700 -4.5400 0.0000 C 0 0 0 0 0 0 -0.8000 -5.0400 0.0000 C 0 0 0 0 0 0 -1.6600 -4.5400 0.0000 C 0 0 0 0 0 0 -1.6600 -3.5400 0.0000 C 0 0 0 0 0 0 -0.1600 3.3200 0.0000 C 0 0 0 0 0 0 -1.1500 3.2100 0.0000 C 0 0 0 0 0 0 -1.7400 4.0200 0.0000 C 0 0 0 0 0 0 -1.3400 4.9300 0.0000 N 0 0 0 0 0 0 -0.3400 5.0400 0.0000 C 0 0 0 0 0 0 0.2500 4.2300 0.0000 C 0 0 0 0 0 0 -0.8300 1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 22 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (6247) L409154 > (6247) C17H16N4S > (6247) 308.407012939453 > (6247) > (6247) 79 > (6247) G > (6247) 2 > (6247) MyriaScreenII > (6247) http://myriascreen.com/ > (6247) n1(c(nnc1SC\C=C\c1ccccc1)c1ccncc1)C > (6247) 3-((2E)-3-phenylprop-2-enylthio)-4-methyl-5-(4-pyridyl)-1,2,4-triazole > (6247) 4 > (6247) 4 > (6247) 3 > (6247) -4.67306852340698 > (6247) 3.87539649009705 > (6247) 0 > (6247) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.2500 0.0300 0.0000 N 0 0 0 0 0 0 0.0600 0.9700 0.0000 C 0 0 0 0 0 0 1.0500 0.9700 0.0000 N 0 0 0 0 0 0 1.3700 0.0300 0.0000 N 0 0 0 0 0 0 0.5600 -0.5600 0.0000 C 0 0 0 0 0 0 0.5600 -1.5600 0.0000 S 0 0 0 0 0 0 1.4300 -2.0600 0.0000 C 0 0 0 0 0 0 1.4300 -3.0600 0.0000 C 0 0 0 0 0 0 2.3000 -3.5600 0.0000 C 0 0 0 0 0 0 2.3000 -4.5700 0.0000 C 0 0 0 0 0 0 3.1600 -5.0700 0.0000 F 0 0 0 0 0 0 1.4300 -5.0700 0.0000 C 0 0 0 0 0 0 0.5700 -4.5700 0.0000 C 0 0 0 0 0 0 0.5700 -3.5600 0.0000 C 0 0 0 0 0 0 -0.5300 1.7800 0.0000 C 0 0 0 0 0 0 -0.1300 2.7000 0.0000 C 0 0 0 0 0 0 -0.7200 3.5100 0.0000 C 0 0 0 0 0 0 -1.7100 3.4000 0.0000 C 0 0 0 0 0 0 -2.3000 4.2100 0.0000 C 0 0 0 0 0 0 -3.1600 3.7200 0.0000 C 0 0 0 0 0 0 -1.4400 4.7200 0.0000 C 0 0 0 0 0 0 -2.8100 5.0700 0.0000 C 0 0 0 0 0 0 -2.1200 2.4800 0.0000 C 0 0 0 0 0 0 -1.5300 1.6800 0.0000 C 0 0 0 0 0 0 -1.2000 -0.2900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 25 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 15 24 2 0 16 17 2 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 1 0 19 21 1 0 19 22 1 0 23 24 1 0 M END > (6248) L409774 > (6248) C19H21FN4S > (6248) 356.467102050781 > (6248) > (6248) 79 > (6248) H > (6248) 2 > (6248) MyriaScreenII > (6248) http://myriascreen.com/ > (6248) n1(c(nnc1SCc1cc(F)ccc1)c1ccc(C(C)(C)C)cc1)N > (6248) 5-[4-(tert-butyl)phenyl]-3-[(3-fluorophenyl)methylthio]-1,2,4-triazole-4-ylami ne > (6248) 4 > (6248) 3 > (6248) 3 > (6248) -5.51465892791748 > (6248) 6.58944702148438 > (6248) 0 > (6248) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.0400 2.5100 0.0000 C 0 0 0 0 0 0 -0.3400 1.5600 0.0000 N 0 0 0 0 0 0 0.4700 0.9700 0.0000 C 0 0 0 0 0 0 1.2700 1.5600 0.0000 N 0 0 0 0 0 0 0.9600 2.5100 0.0000 N 0 0 0 0 0 0 0.4700 -0.0300 0.0000 S 0 0 0 0 0 0 1.3400 -0.5300 0.0000 C 0 0 0 0 0 0 1.3400 -1.5200 0.0000 C 0 0 0 0 0 0 2.2100 -2.0400 0.0000 C 0 0 0 0 0 0 2.2100 -3.0400 0.0000 C 0 0 0 0 0 0 1.3400 -3.5400 0.0000 C 0 0 0 0 0 0 0.4700 -3.0400 0.0000 C 0 0 0 0 0 0 0.4700 -2.0400 0.0000 C 0 0 0 0 0 0 1.3400 -4.5400 0.0000 O 0 0 0 0 0 0 2.2000 -5.0400 0.0000 C 0 0 0 0 0 0 -1.2900 1.2500 0.0000 N 0 0 0 0 0 0 -0.6200 3.3200 0.0000 C 0 0 0 0 0 0 -0.2200 4.2300 0.0000 C 0 0 0 0 0 0 0.7800 4.3300 0.0000 O 0 0 0 0 0 0 1.6100 3.7900 0.0000 C 0 0 0 0 0 0 -0.8000 5.0400 0.0000 C 0 0 0 0 0 0 -1.8000 4.9400 0.0000 C 0 0 0 0 0 0 -2.2100 4.0200 0.0000 C 0 0 0 0 0 0 -1.6200 3.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 17 1 0 2 3 1 0 2 16 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 17 18 2 0 17 24 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (6249) L410039 > (6249) C17H18N4O2S > (6249) 342.421691894531 > (6249) > (6249) 79 > (6249) A > (6249) 3 > (6249) MyriaScreenII > (6249) http://myriascreen.com/ > (6249) c1(n(c(SCc2ccc(OC)cc2)nn1)N)c1c(OC)cccc1 > (6249) 3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylthio]-1,2,4-triazole-4-ylamine > (6249) 6 > (6249) 4 > (6249) 4 > (6249) -4.78413391113281 > (6249) 4.50253582000732 > (6249) 2 > (6249) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.0900 0.8100 0.0000 N 0 0 0 0 0 0 0.4000 1.7600 0.0000 C 0 0 0 0 0 0 1.4000 1.7600 0.0000 N 0 0 0 0 0 0 1.7100 0.8100 0.0000 N 0 0 0 0 0 0 0.9000 0.2200 0.0000 C 0 0 0 0 0 0 0.9000 -0.7700 0.0000 S 0 0 0 0 0 0 0.0400 -1.2700 0.0000 C 0 0 0 0 0 0 0.0400 -2.2700 0.0000 C 0 0 0 0 0 0 0.9100 -2.7800 0.0000 C 0 0 0 0 0 0 1.7700 -2.2800 0.0000 F 0 0 0 0 0 0 0.9100 -3.7900 0.0000 C 0 0 0 0 0 0 0.0400 -4.2900 0.0000 C 0 0 0 0 0 0 -0.8200 -3.7900 0.0000 C 0 0 0 0 0 0 -0.8200 -2.7800 0.0000 C 0 0 0 0 0 0 -0.1900 2.5700 0.0000 C 0 0 0 0 0 0 -1.1800 2.4600 0.0000 C 0 0 0 0 0 0 -1.7700 3.2700 0.0000 N 0 0 0 0 0 0 -1.3700 4.1800 0.0000 C 0 0 0 0 0 0 -0.3700 4.2900 0.0000 C 0 0 0 0 0 0 0.2100 3.4800 0.0000 C 0 0 0 0 0 0 -0.8600 0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (6250) L410144 > (6250) C15H13FN4S > (6250) 300.359588623047 > (6250) > (6250) 79 > (6250) B > (6250) 3 > (6250) MyriaScreenII > (6250) http://myriascreen.com/ > (6250) n1(c(nnc1SCc1c(F)cccc1)c1cnccc1)C > (6250) 3-[(2-fluorophenyl)methylthio]-4-methyl-5-(3-pyridyl)-1,2,4-triazole > (6250) 4 > (6250) 4 > (6250) 4 > (6250) -4.31341886520386 > (6250) 3.15648627281189 > (6250) 0 > (6250) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.4500 0.9600 0.0000 N 0 0 0 0 0 0 0.7500 1.9100 0.0000 C 0 0 0 0 0 0 1.7500 1.9100 0.0000 N 0 0 0 0 0 0 2.0600 0.9600 0.0000 N 0 0 0 0 0 0 1.2600 0.3700 0.0000 C 0 0 0 0 0 0 1.2600 -0.6300 0.0000 S 0 0 0 0 0 0 2.1200 -1.1200 0.0000 C 0 0 0 0 0 0 2.1200 -2.1200 0.0000 C 0 0 0 0 0 0 1.2600 -2.6300 0.0000 C 0 0 0 0 0 0 1.2600 -3.6400 0.0000 C 0 0 0 0 0 0 2.1200 -4.1400 0.0000 C 0 0 0 0 0 0 2.1200 -5.1400 0.0000 F 0 0 0 0 0 0 3.0000 -3.6400 0.0000 C 0 0 0 0 0 0 3.0000 -2.6300 0.0000 C 0 0 0 0 0 0 0.1600 2.7200 0.0000 C 0 0 0 0 0 0 -0.8300 2.6100 0.0000 C 0 0 0 0 0 0 -1.4200 3.4200 0.0000 C 0 0 0 0 0 0 -1.0100 4.3300 0.0000 C 0 0 0 0 0 0 -0.0200 4.4400 0.0000 C 0 0 0 0 0 0 0.5700 3.6300 0.0000 C 0 0 0 0 0 0 -1.6000 5.1400 0.0000 O 0 0 0 0 0 0 -2.6000 5.0300 0.0000 C 0 0 0 0 0 0 -2.4100 3.3100 0.0000 O 0 0 0 0 0 0 -3.0000 4.1200 0.0000 C 0 0 0 0 0 0 -0.5000 0.6500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 25 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 23 1 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 23 24 1 0 M END > (6251) L410160 > (6251) C17H17FN4O2S > (6251) 360.412139892578 > (6251) > (6251) 79 > (6251) C > (6251) 3 > (6251) MyriaScreenII > (6251) http://myriascreen.com/ > (6251) n1(c(nnc1SCc1ccc(F)cc1)c1cc(OC)c(cc1)OC)N > (6251) 5-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylthio]-1,2,4-triazole-4-ylamin e > (6251) 6 > (6251) 4 > (6251) 5 > (6251) -4.6977071762085 > (6251) 4.21763134002686 > (6251) 2 > (6251) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 1.4700 -0.2300 0.0000 N 0 0 0 0 0 0 2.2200 -0.8700 0.0000 C 0 0 0 0 0 0 1.8500 -1.7900 0.0000 N 0 0 0 0 0 0 0.8500 -1.7200 0.0000 N 0 0 0 0 0 0 0.5900 -0.7400 0.0000 C 0 0 0 0 0 0 -0.2800 -0.2600 0.0000 S 0 0 0 0 0 0 -1.1400 -0.7700 0.0000 C 0 0 0 0 0 0 -2.0300 -0.2900 0.0000 C 0 0 0 0 0 0 -2.9300 -0.6900 0.0000 N 0 0 0 0 0 0 -3.6300 0.0400 0.0000 C 0 0 0 0 0 0 -3.1100 0.9100 0.0000 C 0 0 0 0 0 0 -2.1500 0.6900 0.0000 N 0 0 0 0 0 0 -3.6300 1.7900 0.0000 C 0 0 0 0 0 0 -4.6100 1.7900 0.0000 C 0 0 0 0 0 0 -5.1100 0.9100 0.0000 C 0 0 0 0 0 0 -4.6100 0.0600 0.0000 C 0 0 0 0 0 0 3.1800 -0.5900 0.0000 C 0 0 0 0 0 0 3.9100 -1.2800 0.0000 N 0 0 0 0 0 0 4.8700 -1.0000 0.0000 C 0 0 0 0 0 0 5.1100 -0.0500 0.0000 C 0 0 0 0 0 0 4.3800 0.6600 0.0000 N 0 0 0 0 0 0 3.4300 0.3700 0.0000 C 0 0 0 0 0 0 1.5500 0.7800 0.0000 C 0 0 0 0 0 0 0.7100 1.3400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 23 1 0 2 3 2 0 2 17 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 1 0 M END > (6252) L411736 > (6252) C16H15N7S > (6252) 337.408294677734 > (6252) > (6252) 79 > (6252) D > (6252) 3 > (6252) MyriaScreenII > (6252) http://myriascreen.com/ > (6252) n1(c(nnc1SCc1nc2ccccc2[nH]1)c1nccnc1)CC > (6252) 3-(benzimidazol-2-ylmethylthio)-4-ethyl-5-pyrazin-2-yl-1,2,4-triazole > (6252) 7 > (6252) 4 > (6252) 4 > (6252) -4.27132177352905 > (6252) 2.4892749786377 > (6252) 0 > (6252) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -0.4700 2.2800 0.0000 C 0 0 0 0 0 0 -1.3300 1.7900 0.0000 C 0 0 0 0 0 0 -1.3300 0.7800 0.0000 N 0 0 0 0 0 0 -0.4600 0.2700 0.0000 C 0 0 0 0 0 0 0.4100 0.7800 0.0000 N 0 0 0 0 0 0 0.4100 1.7900 0.0000 C 0 0 0 0 0 0 1.2900 2.2800 0.0000 O 0 0 0 0 0 0 1.2800 0.2700 0.0000 C 0 0 0 0 0 0 2.1500 0.7800 0.0000 C 0 0 0 0 0 0 -0.4600 -0.7200 0.0000 S 0 0 0 0 0 0 -1.3300 -1.2000 0.0000 C 0 0 0 0 0 0 -1.3100 -2.2200 0.0000 C 0 0 0 0 0 0 -0.4400 -2.7300 0.0000 C 0 0 0 0 0 0 0.4200 -2.2200 0.0000 C 0 0 0 0 0 0 1.2900 -2.7300 0.0000 C 0 0 0 0 0 0 1.2900 -3.7200 0.0000 C 0 0 0 0 0 0 0.4200 -4.2100 0.0000 C 0 0 0 0 0 0 -0.4400 -3.7200 0.0000 C 0 0 0 0 0 0 -1.3100 -4.2200 0.0000 C 0 0 0 0 0 0 2.1800 -4.2100 0.0000 C 0 0 0 0 0 0 0.4200 -1.2300 0.0000 C 0 0 0 0 0 0 -2.1700 -2.7300 0.0000 O 0 0 0 0 0 0 -2.0800 2.4600 0.0000 S 0 0 0 0 0 0 -1.6700 3.3500 0.0000 C 0 0 0 0 0 0 -0.7000 3.2400 0.0000 C 0 0 0 0 0 0 -0.0400 3.9900 0.0000 C 0 0 0 0 0 0 -2.1800 4.2200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 23 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 22 2 0 13 14 2 0 13 18 1 0 14 15 1 0 14 21 1 0 15 16 2 0 16 17 1 0 16 20 1 0 17 18 2 0 18 19 1 0 23 24 1 0 24 25 2 0 24 27 1 0 25 26 1 0 M END > (6253) L412546 > (6253) C21H24N2O2S2 > (6253) 400.565826416016 > (6253) > (6253) 79 > (6253) E > (6253) 3 > (6253) MyriaScreenII > (6253) http://myriascreen.com/ > (6253) c12c(nc(n(c1=O)CC)SCC(c1c(cc(cc1C)C)C)=O)sc(c2C)C > (6253) 3-ethyl-5,6-dimethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethylthio]-3-hydrothiop heno[2,3-d]pyrimidin-4-one > (6253) 4 > (6253) 4 > (6253) 4 > (6253) -5.3940601348877 > (6253) 4.90716648101807 > (6253) 2 > (6253) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.9800 -0.7200 0.0000 N 0 0 0 0 0 0 1.7200 -1.3800 0.0000 C 0 0 0 0 0 0 1.3100 -2.3000 0.0000 N 0 0 0 0 0 0 0.3200 -2.1900 0.0000 N 0 0 0 0 0 0 0.1100 -1.2000 0.0000 C 0 0 0 0 0 0 -0.7700 -0.7200 0.0000 S 0 0 0 0 0 0 -0.7700 0.3000 0.0000 C 0 0 0 0 0 0 -1.6400 0.8100 0.0000 C 0 0 0 0 0 0 -2.5100 0.3000 0.0000 C 0 0 0 0 0 0 -3.3800 0.8100 0.0000 C 0 0 0 0 0 0 -3.3800 1.7900 0.0000 C 0 0 0 0 0 0 -2.5100 2.2700 0.0000 C 0 0 0 0 0 0 -1.6700 1.7900 0.0000 C 0 0 0 0 0 0 -4.2500 2.3000 0.0000 Cl 0 0 0 0 0 0 -2.5100 -0.6900 0.0000 Cl 0 0 0 0 0 0 2.7100 -1.2600 0.0000 C 0 0 0 0 0 0 3.3100 -2.0700 0.0000 S 0 0 0 0 0 0 4.2500 -1.7400 0.0000 C 0 0 0 0 0 0 4.2400 -0.7500 0.0000 C 0 0 0 0 0 0 3.2900 -0.4500 0.0000 C 0 0 0 0 0 0 1.1000 0.3000 0.0000 C 0 0 0 0 0 0 2.0300 0.6900 0.0000 C 0 0 0 0 0 0 2.1500 1.6700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 15 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 1 0 22 23 2 0 M END > (6254) L414255 > (6254) C16H13Cl2N3S2 > (6254) 382.336853027344 > (6254) > (6254) 79 > (6254) F > (6254) 3 > (6254) MyriaScreenII > (6254) http://myriascreen.com/ > (6254) n1(c(nnc1SCc1c(cc(cc1)Cl)Cl)c1sccc1)CC=C > (6254) 3-[(2,4-dichlorophenyl)methylthio]-4-prop-2-enyl-5-(2-thienyl)-1,2,4-triazole > (6254) 3 > (6254) 3 > (6254) 6 > (6254) -5.53305864334106 > (6254) 6.30689668655396 > (6254) 0 > (6254) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -1.1200 2.1000 0.0000 N 0 0 0 0 0 0 -0.9100 3.0800 0.0000 C 0 0 0 0 0 0 0.0900 3.1700 0.0000 N 0 0 0 0 0 0 0.4900 2.2800 0.0000 N 0 0 0 0 0 0 -0.2600 1.6000 0.0000 C 0 0 0 0 0 0 -0.2600 0.6000 0.0000 S 0 0 0 0 0 0 0.6100 0.1000 0.0000 C 0 0 0 0 0 0 0.6100 -0.9100 0.0000 C 0 0 0 0 0 0 1.4700 -1.4100 0.0000 N 0 0 0 0 0 0 1.4700 -2.4100 0.0000 C 0 0 0 0 0 0 2.3400 -2.9100 0.0000 C 0 0 0 0 0 0 2.3400 -3.9200 0.0000 C 0 0 0 0 0 0 1.4700 -4.4200 0.0000 C 0 0 0 0 0 0 1.6800 -5.4000 0.0000 O 0 0 0 0 0 0 2.6800 -5.4900 0.0000 C 0 0 0 0 0 0 3.0800 -4.5900 0.0000 O 0 0 0 0 0 0 0.6000 -3.9200 0.0000 C 0 0 0 0 0 0 0.6000 -2.9100 0.0000 C 0 0 0 0 0 0 -0.2600 -1.4100 0.0000 O 0 0 0 0 0 0 -1.4900 3.9000 0.0000 C 0 0 0 0 0 0 -1.0300 4.7800 0.0000 O 0 0 0 0 0 0 -1.7400 5.4900 0.0000 C 0 0 0 0 0 0 -2.6200 5.0500 0.0000 C 0 0 0 0 0 0 -2.4700 4.0700 0.0000 C 0 0 0 0 0 0 -2.0500 1.6900 0.0000 C 0 0 0 0 0 0 -2.1600 0.6900 0.0000 C 0 0 0 0 0 0 -3.0800 0.3000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 25 1 0 2 3 2 0 2 20 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 19 2 0 9 10 1 0 10 11 2 0 10 18 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 17 18 2 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 2 0 23 24 1 0 25 26 1 0 26 27 2 0 M END > (6255) L414352 > (6255) C18H16N4O4S > (6255) 384.415588378906 > (6255) > (6255) 79 > (6255) G > (6255) 3 > (6255) MyriaScreenII > (6255) http://myriascreen.com/ > (6255) n1(c(nnc1SCC(Nc1cc2OCOc2cc1)=O)c1occc1)CC=C > (6255) N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-(5-(2-furyl)-4-prop-2-enyl(1,2,4-triazo l-3-ylthio))acetamide > (6255) 8 > (6255) 4 > (6255) 6 > (6255) -4.56465625762939 > (6255) 3.38735604286194 > (6255) 4 > (6255) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 1.4100 -0.5200 0.0000 N 0 0 0 0 0 0 2.1500 -1.1700 0.0000 C 0 0 0 0 0 0 1.7400 -2.0700 0.0000 N 0 0 0 0 0 0 0.7700 -1.9800 0.0000 N 0 0 0 0 0 0 0.5400 -1.0100 0.0000 C 0 0 0 0 0 0 -0.3400 -0.5200 0.0000 S 0 0 0 0 0 0 -1.2100 -1.0200 0.0000 C 0 0 0 0 0 0 -2.0800 -0.5200 0.0000 C 0 0 0 0 0 0 -2.9500 -1.0200 0.0000 C 0 0 0 0 0 0 -3.8300 -0.5200 0.0000 C 0 0 0 0 0 0 -3.8300 0.4800 0.0000 C 0 0 0 0 0 0 -2.9500 0.9900 0.0000 C 0 0 0 0 0 0 -2.0800 0.4800 0.0000 C 0 0 0 0 0 0 -4.6900 0.9900 0.0000 Cl 0 0 0 0 0 0 -4.6900 -1.0200 0.0000 Cl 0 0 0 0 0 0 3.1400 -1.0700 0.0000 C 0 0 0 0 0 0 3.7300 -1.8600 0.0000 O 0 0 0 0 0 0 4.6900 -1.5600 0.0000 C 0 0 0 0 0 0 4.6900 -0.5800 0.0000 C 0 0 0 0 0 0 3.7300 -0.2600 0.0000 C 0 0 0 0 0 0 1.5000 0.5000 0.0000 C 0 0 0 0 0 0 0.6900 1.0800 0.0000 C 0 0 0 0 0 0 0.8000 2.0700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 1 0 22 23 2 0 M END > (6256) L414654 > (6256) C16H13Cl2N3OS > (6256) 366.270233154297 > (6256) > (6256) 79 > (6256) H > (6256) 3 > (6256) MyriaScreenII > (6256) http://myriascreen.com/ > (6256) n1(c(nnc1SCc1cc(Cl)c(cc1)Cl)c1occc1)CC=C > (6256) 3-[(3,4-dichlorophenyl)methylthio]-5-(2-furyl)-4-prop-2-enyl-1,2,4-triazole > (6256) 4 > (6256) 4 > (6256) 6 > (6256) -5.29861354827881 > (6256) 5.85546398162842 > (6256) 1 > (6256) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.1300 0.8900 0.0000 N 0 0 0 0 0 0 0.4100 1.8200 0.0000 C 0 0 0 0 0 0 1.4000 1.8500 0.0000 N 0 0 0 0 0 0 1.7200 0.8900 0.0000 N 0 0 0 0 0 0 0.9500 0.3200 0.0000 C 0 0 0 0 0 0 1.0300 -0.6800 0.0000 S 0 0 0 0 0 0 0.2000 -1.2500 0.0000 C 0 0 0 0 0 0 0.2600 -2.2400 0.0000 C 0 0 0 0 0 0 1.1600 -2.6700 0.0000 C 0 0 0 0 0 0 2.0000 -2.1200 0.0000 F 0 0 0 0 0 0 1.2200 -3.6900 0.0000 C 0 0 0 0 0 0 0.4000 -4.2300 0.0000 C 0 0 0 0 0 0 -0.5300 -3.7900 0.0000 C 0 0 0 0 0 0 -0.5700 -2.7900 0.0000 C 0 0 0 0 0 0 -0.2600 2.5400 0.0000 C 0 0 0 0 0 0 0.0500 3.5100 0.0000 N 0 0 0 0 0 0 -0.6300 4.2300 0.0000 C 0 0 0 0 0 0 -1.6100 4.0100 0.0000 C 0 0 0 0 0 0 -1.9100 3.0600 0.0000 C 0 0 0 0 0 0 -1.2300 2.3300 0.0000 C 0 0 0 0 0 0 -0.8600 0.5600 0.0000 C 0 0 0 0 0 0 -1.0500 -0.4400 0.0000 C 0 0 0 0 0 0 -2.0000 -0.7400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 1 0 22 23 2 0 M END > (6257) L414743 > (6257) C17H15FN4S > (6257) 326.3974609375 > (6257) > (6257) 79 > (6257) A > (6257) 4 > (6257) MyriaScreenII > (6257) http://myriascreen.com/ > (6257) n1(c(nnc1SCc1c(F)cccc1)c1ncccc1)CC=C > (6257) 3-[(2-fluorophenyl)methylthio]-4-prop-2-enyl-5-(2-pyridyl)-1,2,4-triazole > (6257) 4 > (6257) 4 > (6257) 6 > (6257) -4.81729030609131 > (6257) 4.36850881576538 > (6257) 0 > (6257) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -1.7500 1.8700 0.0000 C 0 0 0 0 0 0 -2.6000 1.3600 0.0000 C 0 0 0 0 0 0 -2.5900 0.3600 0.0000 N 0 0 0 0 0 0 -1.7300 -0.1400 0.0000 C 0 0 0 0 0 0 -0.8700 0.3600 0.0000 N 0 0 0 0 0 0 -0.8700 1.3600 0.0000 C 0 0 0 0 0 0 0.0200 1.8700 0.0000 O 0 0 0 0 0 0 0.0000 -0.1400 0.0000 C 0 0 0 0 0 0 0.8700 0.3600 0.0000 C 0 0 0 0 0 0 1.7300 -0.1400 0.0000 C 0 0 0 0 0 0 1.7100 -1.1400 0.0000 C 0 0 0 0 0 0 0.8400 -1.6400 0.0000 C 0 0 0 0 0 0 0.0000 -1.1400 0.0000 C 0 0 0 0 0 0 2.5900 -1.6700 0.0000 O 0 0 0 0 0 0 3.4600 -1.1600 0.0000 C 0 0 0 0 0 0 -1.7300 -1.1400 0.0000 S 0 0 0 0 0 0 -2.5900 -1.6400 0.0000 C 0 0 0 0 0 0 -2.5900 -2.6500 0.0000 C 0 0 0 0 0 0 -3.4600 -3.1500 0.0000 O 0 0 0 0 0 0 -3.4600 -4.1500 0.0000 C 0 0 0 0 0 0 -2.5900 -4.6400 0.0000 C 0 0 0 0 0 0 -1.7300 -4.1500 0.0000 C 0 0 0 0 0 0 -1.7100 -3.1500 0.0000 C 0 0 0 0 0 0 -3.3400 2.0300 0.0000 S 0 0 0 0 0 0 -2.9500 2.9300 0.0000 C 0 0 0 0 0 0 -1.9600 2.8400 0.0000 C 0 0 0 0 0 0 -1.3800 3.6500 0.0000 C 0 0 0 0 0 0 -1.8200 4.5500 0.0000 C 0 0 0 0 0 0 -2.8000 4.6400 0.0000 C 0 0 0 0 0 0 -3.3700 3.8300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 24 1 0 3 4 2 0 4 5 1 0 4 16 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 24 25 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (6258) L416126 > (6258) C23H26N2O3S2 > (6258) 442.603118896484 > (6258) > (6258) 79 > (6258) B > (6258) 4 > (6258) MyriaScreenII > (6258) http://myriascreen.com/ > (6258) c12c(nc(n(c1=O)c1ccc(cc1)OC)SCC1OCCCC1)sc1c2CCCC1 > (6258) 3-(4-methoxyphenyl)-2-(2H-3,4,5,6-tetrahydropyran-2-ylmethylthio)-3,5,6,7,8-pe ntahydrobenzo[b]thiopheno[2,3-d]pyrimidin-4-one > (6258) 5 > (6258) 4 > (6258) 3 > (6258) -5.65887355804443 > (6258) 5.27066326141357 > (6258) 3 > (6258) 0 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -0.4300 2.4800 0.0000 N 0 0 0 0 0 0 -1.2800 2.0000 0.0000 C 0 0 0 0 0 0 -2.1400 2.4800 0.0000 N 0 0 0 0 0 0 -2.1500 3.5000 0.0000 C 0 0 0 0 0 0 -1.3000 4.0000 0.0000 C 0 0 0 0 0 0 -0.4300 3.5000 0.0000 C 0 0 0 0 0 0 0.4600 4.0000 0.0000 O 0 0 0 0 0 0 -1.3000 5.0000 0.0000 C 0 0 0 0 0 0 -2.1700 5.5000 0.0000 C 0 0 0 0 0 0 -3.0200 5.0000 0.0000 C 0 0 0 0 0 0 -3.0200 4.0000 0.0000 C 0 0 0 0 0 0 -1.2800 0.9800 0.0000 S 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5300 0.0000 C 0 0 0 0 0 0 0.4400 -1.0100 0.0000 N 0 0 0 0 0 0 0.4400 -2.0100 0.0000 C 0 0 0 0 0 0 1.3100 -2.5000 0.0000 C 0 0 0 0 0 0 1.3100 -3.5100 0.0000 C 0 0 0 0 0 0 0.4400 -4.0000 0.0000 C 0 0 0 0 0 0 0.4600 -5.0100 0.0000 O 0 0 0 0 0 0 1.3100 -5.5000 0.0000 C 0 0 0 0 0 0 2.1800 -5.0100 0.0000 C 0 0 0 0 0 0 2.1800 -4.0200 0.0000 O 0 0 0 0 0 0 -0.4100 -3.5100 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0100 0.0000 O 0 0 0 0 0 0 0.4400 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.5500 0.0000 C 0 0 0 0 0 0 2.1600 2.0900 0.0000 C 0 0 0 0 0 0 2.2200 1.0900 0.0000 C 0 0 0 0 0 0 1.3600 0.5300 0.0000 C 0 0 0 0 0 0 0.4900 1.0100 0.0000 C 0 0 0 0 0 0 3.1000 0.6200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 27 1 0 2 3 2 0 2 12 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 26 2 0 15 16 1 0 16 17 2 0 16 25 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 24 25 2 0 27 28 2 0 27 32 1 0 28 29 1 0 29 30 2 0 30 31 1 0 30 33 1 0 31 32 2 0 M END > (6259) L416320 > (6259) C25H21N3O4S > (6259) 459.525573730469 > (6259) > (6259) 79 > (6259) C > (6259) 4 > (6259) MyriaScreenII > (6259) http://myriascreen.com/ > (6259) n1(c(nc2c(c1=O)cccc2)SCC(Nc1cc2OCCOc2cc1)=O)c1ccc(cc1)C > (6259) N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[3-(4-methylphenyl)-4-oxo(3-hydroquina zolin-2-ylthio)]acetamide > (6259) 7 > (6259) 4 > (6259) 3 > (6259) -5.60999727249146 > (6259) 5.28738880157471 > (6259) 4 > (6259) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -1.3100 0.2600 0.0000 C 0 0 0 0 0 0 -1.3100 1.2600 0.0000 C 0 0 0 0 0 0 -2.1800 1.7700 0.0000 C 0 0 0 0 0 0 -3.0400 1.2700 0.0000 N 0 0 0 0 0 0 -3.0400 0.2600 0.0000 C 0 0 0 0 0 0 -2.1800 -0.2400 0.0000 N 0 0 0 0 0 0 -3.9100 -0.2300 0.0000 C 0 0 0 0 0 0 -4.7600 0.2600 0.0000 C 0 0 0 0 0 0 -4.7600 1.2700 0.0000 C 0 0 0 0 0 0 -3.9100 1.7700 0.0000 C 0 0 0 0 0 0 -3.9100 -1.2200 0.0000 C 0 0 0 0 0 0 -2.1700 2.7700 0.0000 O 0 0 0 0 0 0 -0.4400 1.7700 0.0000 C 0 0 0 0 0 0 0.4200 1.2500 0.0000 C 0 0 0 0 0 0 0.4200 0.2600 0.0000 C 0 0 0 0 0 0 -0.4500 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4500 -1.2400 0.0000 C 0 0 0 0 0 0 -1.3300 -1.7400 0.0000 C 0 0 0 0 0 0 -1.3300 -2.7400 0.0000 C 0 0 0 0 0 0 -2.2100 -3.2400 0.0000 C 0 0 0 0 0 0 1.2900 -0.2500 0.0000 N 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 2.1600 1.2500 0.0000 N 0 0 0 0 0 0 3.0200 1.7400 0.0000 C 0 0 0 0 0 0 3.8900 1.2400 0.0000 C 0 0 0 0 0 0 4.7600 1.7300 0.0000 C 0 0 0 0 0 0 4.7600 2.7300 0.0000 C 0 0 0 0 0 0 3.9000 3.2400 0.0000 C 0 0 0 0 0 0 3.0300 2.7400 0.0000 C 0 0 0 0 0 0 1.3000 2.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 22 1 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 22 23 1 0 22 30 2 0 23 24 1 0 24 25 1 0 24 29 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > (6260) L419028 > (6260) C23H29N5O2 > (6260) 407.515747070313 > (6260) > (6260) 79 > (6260) D > (6260) 4 > (6260) MyriaScreenII > (6260) http://myriascreen.com/ > (6260) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CCCC)=N)C(NC1CCCCC1)=O > (6260) (1-butyl-2-imino-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyri midin-3-yl))-N-cyclohexylcarboxamide > (6260) 7 > (6260) 4 > (6260) 5 > (6260) -5.14444494247437 > (6260) 4.3370623588562 > (6260) 2 > (6260) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.6300 -0.7000 0.0000 C 0 0 0 0 0 0 0.9800 0.2300 0.0000 C 0 0 0 0 0 0 0.4700 1.0800 0.0000 C 0 0 0 0 0 0 1.1300 1.8400 0.0000 N 0 0 0 0 0 0 2.0400 1.4500 0.0000 C 0 0 0 0 0 0 1.9600 0.4600 0.0000 S 0 0 0 0 0 0 2.9100 1.9600 0.0000 S 0 0 0 0 0 0 0.9200 2.8200 0.0000 C 0 0 0 0 0 0 1.6500 3.4900 0.0000 C 0 0 0 0 0 0 2.6100 3.1800 0.0000 C 0 0 0 0 0 0 -0.0400 3.1200 0.0000 C 0 0 0 0 0 0 -0.5300 1.1700 0.0000 O 0 0 0 0 0 0 1.2200 -1.5200 0.0000 C 0 0 0 0 0 0 0.6300 -2.3300 0.0000 N 0 0 0 0 0 0 -0.3200 -2.0100 0.0000 C 0 0 0 0 0 0 -0.3200 -1.0200 0.0000 C 0 0 0 0 0 0 -1.1900 -0.5200 0.0000 C 0 0 0 0 0 0 -2.0500 -1.0200 0.0000 C 0 0 0 0 0 0 -2.0500 -2.0100 0.0000 C 0 0 0 0 0 0 -1.1900 -2.5100 0.0000 C 0 0 0 0 0 0 -2.9100 -0.5200 0.0000 Br 0 0 0 0 0 0 0.9400 -3.2800 0.0000 C 0 0 0 0 0 0 1.9200 -3.4900 0.0000 C 0 0 0 0 0 0 2.2200 -1.5300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 13 1 0 1 16 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 8 11 1 0 9 10 1 0 13 14 1 0 13 24 2 0 14 15 1 0 14 22 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 22 23 1 0 M END > (6261) L419052 > (6261) C17H17BrN2O2S2 > (6261) 425.370269775391 > (6261) > (6261) 79 > (6261) E > (6261) 4 > (6261) MyriaScreenII > (6261) http://myriascreen.com/ > (6261) C1(=C2\C(N(C(CC)C)C(S2)=S)=O)/C(N(CC)c2c1cc(cc2)Br)=O > (6261) 5-(5-bromo-1-ethyl-2-oxobenzo[d]azolidin-3-ylidene)-3-(methylpropyl)-2-thioxo- 1,3-thiazolidin-4-one > (6261) 4 > (6261) 4 > (6261) 3 > (6261) -5.03458070755005 > (6261) 4.34242582321167 > (6261) 2 > (6261) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.6300 -0.7000 0.0000 C 0 0 0 0 0 0 0.9800 0.2300 0.0000 C 0 0 0 0 0 0 0.4700 1.0900 0.0000 C 0 0 0 0 0 0 1.1300 1.8400 0.0000 N 0 0 0 0 0 0 2.0500 1.4500 0.0000 C 0 0 0 0 0 0 1.9600 0.4600 0.0000 S 0 0 0 0 0 0 2.9100 1.9600 0.0000 S 0 0 0 0 0 0 0.9100 2.8100 0.0000 C 0 0 0 0 0 0 1.6400 3.4900 0.0000 C 0 0 0 0 0 0 -0.0500 3.1100 0.0000 C 0 0 0 0 0 0 -0.5300 1.1800 0.0000 O 0 0 0 0 0 0 1.2200 -1.5200 0.0000 C 0 0 0 0 0 0 0.6300 -2.3200 0.0000 N 0 0 0 0 0 0 -0.3200 -2.0200 0.0000 C 0 0 0 0 0 0 -0.3200 -1.0100 0.0000 C 0 0 0 0 0 0 -1.1900 -0.5100 0.0000 C 0 0 0 0 0 0 -2.0500 -1.0200 0.0000 C 0 0 0 0 0 0 -2.0500 -2.0200 0.0000 C 0 0 0 0 0 0 -1.1900 -2.5100 0.0000 C 0 0 0 0 0 0 -2.9100 -0.5200 0.0000 Br 0 0 0 0 0 0 0.9400 -3.2700 0.0000 C 0 0 0 0 0 0 1.9200 -3.4900 0.0000 C 0 0 0 0 0 0 2.2200 -1.5200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 15 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 8 10 1 0 12 13 1 0 12 23 2 0 13 14 1 0 13 21 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 21 22 1 0 M END > (6262) L419133 > (6262) C16H15BrN2O2S2 > (6262) 411.343383789063 > (6262) > (6262) 79 > (6262) F > (6262) 4 > (6262) MyriaScreenII > (6262) http://myriascreen.com/ > (6262) C1(=C2\C(N(C(C)C)C(S2)=S)=O)/C(N(CC)c2c1cc(cc2)Br)=O > (6262) 5-(5-bromo-1-ethyl-2-oxobenzo[d]azolidin-3-ylidene)-3-(methylethyl)-2-thioxo-1 ,3-thiazolidin-4-one > (6262) 4 > (6262) 4 > (6262) 2 > (6262) -4.80364227294922 > (6262) 3.84541177749634 > (6262) 2 > (6262) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.5300 -1.4100 0.0000 C 0 0 0 0 0 0 0.8900 -0.4700 0.0000 C 0 0 0 0 0 0 0.3700 0.3900 0.0000 C 0 0 0 0 0 0 1.0400 1.1400 0.0000 N 0 0 0 0 0 0 1.9500 0.7500 0.0000 C 0 0 0 0 0 0 1.8700 -0.2400 0.0000 S 0 0 0 0 0 0 2.8200 1.2600 0.0000 S 0 0 0 0 0 0 0.8100 2.1100 0.0000 C 0 0 0 0 0 0 1.5500 2.7900 0.0000 C 0 0 0 0 0 0 2.5300 2.5900 0.0000 O 0 0 0 0 0 0 3.0100 3.4700 0.0000 C 0 0 0 0 0 0 2.3400 4.1900 0.0000 C 0 0 0 0 0 0 1.4300 3.7700 0.0000 C 0 0 0 0 0 0 -0.6300 0.4800 0.0000 O 0 0 0 0 0 0 1.1200 -2.2200 0.0000 C 0 0 0 0 0 0 0.5300 -3.0300 0.0000 N 0 0 0 0 0 0 -0.4200 -2.7200 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7100 0.0000 C 0 0 0 0 0 0 -1.2900 -1.2200 0.0000 C 0 0 0 0 0 0 -2.1500 -1.7200 0.0000 C 0 0 0 0 0 0 -2.1500 -2.7200 0.0000 C 0 0 0 0 0 0 -1.2900 -3.2200 0.0000 C 0 0 0 0 0 0 -3.0100 -1.2300 0.0000 Br 0 0 0 0 0 0 0.8400 -3.9800 0.0000 C 0 0 0 0 0 0 1.8200 -4.1900 0.0000 C 0 0 0 0 0 0 2.1200 -2.2300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 18 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 14 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 1 0 15 26 2 0 16 17 1 0 16 24 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 24 25 1 0 M END > (6263) L419206 > (6263) C18H13BrN2O3S2 > (6263) 449.348907470703 > (6263) > (6263) 79 > (6263) G > (6263) 4 > (6263) MyriaScreenII > (6263) http://myriascreen.com/ > (6263) C1(=C2\C(N(Cc3occc3)C(S2)=S)=O)/C(N(CC)c2c1cc(cc2)Br)=O > (6263) 5-(5-bromo-1-ethyl-2-oxobenzo[d]azolidin-3-ylidene)-3-(2-furylmethyl)-2-thioxo -1,3-thiazolidin-4-one > (6263) 5 > (6263) 4 > (6263) 3 > (6263) -5.00729131698608 > (6263) 4.05542993545532 > (6263) 3 > (6263) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.6300 -1.1800 0.0000 C 0 0 0 0 0 0 0.9800 -0.2500 0.0000 C 0 0 0 0 0 0 0.4700 0.6000 0.0000 C 0 0 0 0 0 0 1.1300 1.3600 0.0000 N 0 0 0 0 0 0 2.0500 0.9600 0.0000 C 0 0 0 0 0 0 1.9600 -0.0200 0.0000 S 0 0 0 0 0 0 2.9100 1.4800 0.0000 S 0 0 0 0 0 0 0.9100 2.3300 0.0000 C 0 0 0 0 0 0 1.6400 3.0000 0.0000 C 0 0 0 0 0 0 1.4200 3.9800 0.0000 C 0 0 0 0 0 0 -0.5300 0.6900 0.0000 O 0 0 0 0 0 0 1.2200 -2.0000 0.0000 C 0 0 0 0 0 0 0.6300 -2.8100 0.0000 N 0 0 0 0 0 0 -0.3200 -2.5000 0.0000 C 0 0 0 0 0 0 -0.3200 -1.5000 0.0000 C 0 0 0 0 0 0 -1.1900 -1.0000 0.0000 C 0 0 0 0 0 0 -2.0500 -1.5000 0.0000 C 0 0 0 0 0 0 -2.0500 -2.5000 0.0000 C 0 0 0 0 0 0 -1.1900 -3.0000 0.0000 C 0 0 0 0 0 0 -2.9100 -1.0000 0.0000 Br 0 0 0 0 0 0 0.9400 -3.7600 0.0000 C 0 0 0 0 0 0 1.9200 -3.9800 0.0000 C 0 0 0 0 0 0 2.2200 -2.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 15 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 2 0 12 13 1 0 12 23 2 0 13 14 1 0 13 21 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 21 22 1 0 M END > (6264) L419214 > (6264) C16H13BrN2O2S2 > (6264) 409.327514648438 > (6264) > (6264) 79 > (6264) H > (6264) 4 > (6264) MyriaScreenII > (6264) http://myriascreen.com/ > (6264) C1(=C2\C(N(CC=C)C(S2)=S)=O)/C(N(CC)c2c1cc(cc2)Br)=O > (6264) 5-(5-bromo-1-ethyl-2-oxobenzo[d]azolidin-3-ylidene)-3-prop-2-enyl-2-thioxo-1,3 -thiazolidin-4-one > (6264) 4 > (6264) 4 > (6264) 3 > (6264) -4.73442649841309 > (6264) 3.65179562568665 > (6264) 2 > (6264) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.6200 -1.3400 0.0000 C 0 0 0 0 0 0 0.9900 -0.4000 0.0000 C 0 0 0 0 0 0 0.4700 0.4500 0.0000 C 0 0 0 0 0 0 1.1300 1.2100 0.0000 N 0 0 0 0 0 0 2.0400 0.8200 0.0000 C 0 0 0 0 0 0 1.9600 -0.1800 0.0000 S 0 0 0 0 0 0 2.9100 1.3300 0.0000 S 0 0 0 0 0 0 0.9100 2.1800 0.0000 C 0 0 0 0 0 0 1.6400 2.8500 0.0000 C 0 0 0 0 0 0 1.4200 3.8300 0.0000 C 0 0 0 0 0 0 0.4700 4.1200 0.0000 C 0 0 0 0 0 0 -0.5400 0.5400 0.0000 O 0 0 0 0 0 0 1.2100 -2.1500 0.0000 C 0 0 0 0 0 0 0.6200 -2.9600 0.0000 N 0 0 0 0 0 0 -0.3300 -2.6500 0.0000 C 0 0 0 0 0 0 -0.3300 -1.6500 0.0000 C 0 0 0 0 0 0 -1.1900 -1.1500 0.0000 C 0 0 0 0 0 0 -2.0500 -1.6500 0.0000 C 0 0 0 0 0 0 -2.0500 -2.6500 0.0000 C 0 0 0 0 0 0 -1.1900 -3.1500 0.0000 C 0 0 0 0 0 0 -2.9100 -1.1600 0.0000 Br 0 0 0 0 0 0 0.9400 -3.9100 0.0000 C 0 0 0 0 0 0 1.9200 -4.1200 0.0000 C 0 0 0 0 0 0 2.2200 -2.1600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 13 1 0 1 16 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 1 0 10 11 1 0 13 14 1 0 13 24 2 0 14 15 1 0 14 22 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 22 23 1 0 M END > (6265) L419230 > (6265) C17H17BrN2O2S2 > (6265) 425.370269775391 > (6265) > (6265) 79 > (6265) A > (6265) 5 > (6265) MyriaScreenII > (6265) http://myriascreen.com/ > (6265) C1(=C2\C(N(CCCC)C(S2)=S)=O)/C(N(CC)c2c1cc(cc2)Br)=O > (6265) 5-(5-bromo-1-ethyl-2-oxobenzo[d]azolidin-3-ylidene)-3-butyl-2-thioxo-1,3-thiaz olidin-4-one > (6265) 4 > (6265) 4 > (6265) 4 > (6265) -5.03495931625366 > (6265) 4.34280443191528 > (6265) 2 > (6265) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.6200 -0.5200 0.0000 C 0 0 0 0 0 0 0.9900 0.4100 0.0000 C 0 0 0 0 0 0 0.4700 1.2700 0.0000 C 0 0 0 0 0 0 1.1300 2.0200 0.0000 N 0 0 0 0 0 0 2.0400 1.6300 0.0000 C 0 0 0 0 0 0 1.9600 0.6400 0.0000 S 0 0 0 0 0 0 2.9100 2.1400 0.0000 S 0 0 0 0 0 0 0.9100 3.0000 0.0000 C 0 0 0 0 0 0 -0.0400 3.2800 0.0000 C 0 0 0 0 0 0 -0.2700 4.2600 0.0000 C 0 0 0 0 0 0 1.6400 3.6600 0.0000 C 0 0 0 0 0 0 -0.5400 1.3600 0.0000 O 0 0 0 0 0 0 1.2100 -1.3400 0.0000 C 0 0 0 0 0 0 0.6200 -2.1500 0.0000 N 0 0 0 0 0 0 -0.3300 -1.8300 0.0000 C 0 0 0 0 0 0 -0.3300 -0.8400 0.0000 C 0 0 0 0 0 0 -1.1900 -0.3300 0.0000 C 0 0 0 0 0 0 -2.0600 -0.8400 0.0000 C 0 0 0 0 0 0 -2.0600 -1.8300 0.0000 C 0 0 0 0 0 0 -1.1900 -2.3300 0.0000 C 0 0 0 0 0 0 -2.9100 -0.3400 0.0000 Br 0 0 0 0 0 0 0.9400 -3.1000 0.0000 C 0 0 0 0 0 0 1.9200 -3.3100 0.0000 C 0 0 0 0 0 0 2.2200 -4.2600 0.0000 C 0 0 0 0 0 0 2.2200 -1.3500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 13 1 0 1 16 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 8 11 1 0 9 10 1 0 13 14 1 0 13 25 2 0 14 15 1 0 14 22 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 22 23 1 0 23 24 1 0 M END > (6266) L419516 > (6266) C18H19BrN2O2S2 > (6266) 439.397125244141 > (6266) > (6266) 79 > (6266) B > (6266) 5 > (6266) MyriaScreenII > (6266) http://myriascreen.com/ > (6266) C1(=C2\C(N(C(CC)C)C(S2)=S)=O)/C(N(CCC)c2c1cc(cc2)Br)=O > (6266) 5-(5-bromo-2-oxo-1-propylbenzo[d]azolidin-3-ylidene)-3-(methylpropyl)-2-thioxo -1,3-thiazolidin-4-one > (6266) 4 > (6266) 4 > (6266) 4 > (6266) -5.26550102233887 > (6266) 4.83942174911499 > (6266) 2 > (6266) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.6300 -0.5100 0.0000 C 0 0 0 0 0 0 0.9900 0.4300 0.0000 C 0 0 0 0 0 0 0.4700 1.2800 0.0000 C 0 0 0 0 0 0 1.1300 2.0500 0.0000 N 0 0 0 0 0 0 2.0500 1.6400 0.0000 C 0 0 0 0 0 0 1.9600 0.6600 0.0000 S 0 0 0 0 0 0 2.9100 2.1600 0.0000 S 0 0 0 0 0 0 0.9200 3.0100 0.0000 C 0 0 0 0 0 0 -0.0400 3.3000 0.0000 C 0 0 0 0 0 0 -0.5300 1.3700 0.0000 O 0 0 0 0 0 0 1.2200 -1.3200 0.0000 C 0 0 0 0 0 0 0.6300 -2.1300 0.0000 N 0 0 0 0 0 0 -0.3200 -1.8200 0.0000 C 0 0 0 0 0 0 -0.3200 -0.8200 0.0000 C 0 0 0 0 0 0 -1.1800 -0.3200 0.0000 C 0 0 0 0 0 0 -2.0500 -0.8200 0.0000 C 0 0 0 0 0 0 -2.0500 -1.8200 0.0000 C 0 0 0 0 0 0 -1.1800 -2.3200 0.0000 C 0 0 0 0 0 0 -2.9100 -0.3200 0.0000 Br 0 0 0 0 0 0 0.9500 -3.0900 0.0000 C 0 0 0 0 0 0 1.9200 -3.3000 0.0000 C 0 0 0 0 0 0 2.2200 -1.3300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 11 1 0 1 14 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 11 12 1 0 11 22 2 0 12 13 1 0 12 20 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 20 21 1 0 M END > (6267) L419591 > (6267) C15H13BrN2O2S2 > (6267) 397.316497802734 > (6267) > (6267) 79 > (6267) C > (6267) 5 > (6267) MyriaScreenII > (6267) http://myriascreen.com/ > (6267) C1(=C2\C(N(CC)C(S2)=S)=O)/C(N(CC)c2c1cc(cc2)Br)=O > (6267) 5-(5-bromo-1-ethyl-2-oxobenzo[d]azolidin-3-ylidene)-3-ethyl-2-thioxo-1,3-thiaz olidin-4-one > (6267) 4 > (6267) 4 > (6267) 2 > (6267) -4.5730767250061 > (6267) 3.34877061843872 > (6267) 2 > (6267) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.0900 -0.1400 0.0000 C 0 0 0 0 0 0 0.8300 0.2700 0.0000 C 0 0 0 0 0 0 1.5000 -0.4700 0.0000 C 0 0 0 0 0 0 0.9900 -1.3300 0.0000 C 0 0 0 0 0 0 0.0200 -1.1400 0.0000 S 0 0 0 0 0 0 1.4900 -2.1900 0.0000 C 0 0 0 0 0 0 2.4900 -2.2000 0.0000 C 0 0 0 0 0 0 2.9900 -1.3400 0.0000 C 0 0 0 0 0 0 2.4900 -0.4700 0.0000 C 0 0 0 0 0 0 1.0300 1.2500 0.0000 C 0 0 0 0 0 0 1.9800 1.5700 0.0000 N 0 0 0 0 0 0 2.7300 0.8900 0.0000 C 0 0 0 0 0 0 3.6800 1.2100 0.0000 C 0 0 0 0 0 0 4.5100 0.6500 0.0000 O 0 0 0 0 0 0 5.2900 1.2700 0.0000 C 0 0 0 0 0 0 4.9500 2.2000 0.0000 C 0 0 0 0 0 0 3.9500 2.1600 0.0000 C 0 0 0 0 0 0 0.2800 1.9200 0.0000 O 0 0 0 0 0 0 -0.9600 0.3600 0.0000 N 0 0 0 0 0 0 -1.8200 -0.1500 0.0000 C 0 0 0 0 0 0 -2.6900 0.3500 0.0000 C 0 0 0 0 0 0 -3.5600 -0.1500 0.0000 C 0 0 0 0 0 0 -4.4300 0.3500 0.0000 C 0 0 0 0 0 0 -4.4300 1.3600 0.0000 C 0 0 0 0 0 0 -3.5600 1.8600 0.0000 C 0 0 0 0 0 0 -2.6900 1.3600 0.0000 C 0 0 0 0 0 0 -5.2900 1.8600 0.0000 C 0 0 0 0 0 0 -1.8200 -1.1500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 20 21 1 0 20 28 2 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 M END > (6268) L420239 > (6268) C22H22N2O3S > (6268) 394.494354248047 > (6268) > (6268) 79 > (6268) D > (6268) 5 > (6268) MyriaScreenII > (6268) http://myriascreen.com/ > (6268) c1(c(c2CCCCc2s1)C(NCc1occc1)=O)NC(c1ccc(cc1)C)=O > (6268) N-(2-furylmethyl){2-[(4-methylphenyl)carbonylamino](4,5,6,7-tetrahydrobenzo[b] thiophen-3-yl)}carboxamide > (6268) 5 > (6268) 4 > (6268) 3 > (6268) -5.35595989227295 > (6268) 5.54882001876831 > (6268) 3 > (6268) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 1.3500 -0.4200 0.0000 C 0 0 0 0 0 0 1.3800 0.5800 0.0000 C 0 0 0 0 0 0 2.3400 0.8500 0.0000 N 0 0 0 0 0 0 2.9100 0.0300 0.0000 C 0 0 0 0 0 0 2.2900 -0.7600 0.0000 S 0 0 0 0 0 0 3.9100 0.0000 0.0000 S 0 0 0 0 0 0 2.6700 1.8000 0.0000 C 0 0 0 0 0 0 3.6600 1.9900 0.0000 C 0 0 0 0 0 0 0.5900 1.1800 0.0000 N 0 0 0 0 0 0 0.5300 -1.0000 0.0000 C 0 0 0 0 0 0 0.6000 -1.9900 0.0000 O 0 0 0 0 0 0 -0.3800 -0.5600 0.0000 N 0 0 0 0 0 0 -1.2000 -1.1200 0.0000 C 0 0 0 0 0 0 -2.1000 -0.6900 0.0000 C 0 0 0 0 0 0 -2.9300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.8300 -0.8200 0.0000 O 0 0 0 0 0 0 -3.9100 0.1800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (6269) L420352 > (6269) C10H17N3O2S2 > (6269) 275.39599609375 > (6269) > (6269) 79 > (6269) E > (6269) 5 > (6269) MyriaScreenII > (6269) http://myriascreen.com/ > (6269) c1(c(n(CC)c(s1)=S)N)C(=O)NCCCOC > (6269) (4-amino-3-ethyl-2-thioxo(1,3-thiazolin-5-yl))-N-(3-methoxypropyl)carboxamide > (6269) 5 > (6269) 4 > (6269) 6 > (6269) -3.2112193107605 > (6269) 0.543630123138428 > (6269) 2 > (6269) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.7800 -0.2200 0.0000 C 0 0 0 0 0 0 0.8100 0.7800 0.0000 C 0 0 0 0 0 0 1.7600 1.0700 0.0000 N 0 0 0 0 0 0 2.3300 0.2300 0.0000 C 0 0 0 0 0 0 1.7200 -0.5500 0.0000 S 0 0 0 0 0 0 3.3300 0.2000 0.0000 S 0 0 0 0 0 0 2.0900 2.0100 0.0000 C 0 0 0 0 0 0 3.0800 2.1900 0.0000 C 0 0 0 0 0 0 0.0200 1.3900 0.0000 N 0 0 0 0 0 0 -0.0500 -0.7800 0.0000 C 0 0 0 0 0 0 -0.9500 -0.3500 0.0000 N 0 0 0 0 0 0 -1.7800 -0.9200 0.0000 C 0 0 0 0 0 0 -2.7200 -0.5800 0.0000 C 0 0 0 0 0 0 -3.3300 -1.3700 0.0000 C 0 0 0 0 0 0 -2.7600 -2.1900 0.0000 C 0 0 0 0 0 0 -1.8000 -1.9200 0.0000 C 0 0 0 0 0 0 0.0300 -1.7800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (6270) L420360 > (6270) C11H17N3OS2 > (6270) 271.407592773438 > (6270) > (6270) 79 > (6270) F > (6270) 5 > (6270) MyriaScreenII > (6270) http://myriascreen.com/ > (6270) c1(c(n(CC)c(s1)=S)N)C(NC1CCCC1)=O > (6270) (4-amino-3-ethyl-2-thioxo(1,3-thiazolin-5-yl))-N-cyclopentylcarboxamide > (6270) 4 > (6270) 4 > (6270) 3 > (6270) -3.64893531799316 > (6270) 2.0699098110199 > (6270) 1 > (6270) 3 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 0 0 0 0 0 0999 V2000 2.0900 0.7100 0.0000 C 0 0 0 0 0 0 1.6800 -0.2000 0.0000 C 0 0 0 0 0 0 2.4300 -0.8700 0.0000 C 0 0 0 0 0 0 3.2900 -0.3700 0.0000 C 0 0 0 0 0 0 3.0800 0.6000 0.0000 S 0 0 0 0 0 0 4.1500 -0.8700 0.0000 C 0 0 0 0 0 0 4.1500 -1.8700 0.0000 C 0 0 0 0 0 0 3.2900 -2.3600 0.0000 C 0 0 0 0 0 0 2.4200 -1.8500 0.0000 C 0 0 0 0 0 0 0.6900 -0.4100 0.0000 C 0 0 0 0 0 0 0.3800 -1.3800 0.0000 N 0 0 0 0 0 0 -0.6000 -1.5900 0.0000 C 0 0 0 0 0 0 -0.9100 -2.5500 0.0000 C 0 0 0 0 0 0 -0.3200 -3.3700 0.0000 O 0 0 0 0 0 0 -0.9100 -4.1800 0.0000 C 0 0 0 0 0 0 -1.8800 -3.8800 0.0000 C 0 0 0 0 0 0 -1.8800 -2.8700 0.0000 C 0 0 0 0 0 0 0.0200 0.3400 0.0000 O 0 0 0 0 0 0 1.5900 1.5700 0.0000 N 0 0 0 0 0 0 2.0900 2.4400 0.0000 C 0 0 0 0 0 0 3.0800 2.4400 0.0000 O 0 0 0 0 0 0 1.5900 3.3000 0.0000 C 0 0 0 0 0 0 0.5900 3.3000 0.0000 C 0 0 0 0 0 0 0.0900 2.4300 0.0000 C 0 0 0 0 0 0 -0.9100 2.4300 0.0000 N 0 0 0 0 0 0 -1.4900 1.6300 0.0000 C 0 0 0 0 0 0 -2.4400 1.9400 0.0000 C 0 0 0 0 0 0 -2.4400 2.9300 0.0000 C 0 0 0 0 0 0 -1.4900 3.2400 0.0000 C 0 0 0 0 0 0 -1.1800 4.1800 0.0000 O 0 0 0 0 0 0 -3.3000 3.4200 0.0000 C 0 0 0 0 0 0 -4.1500 2.9300 0.0000 C 0 0 0 0 0 0 -4.1500 1.9300 0.0000 C 0 0 0 0 0 0 -3.3000 1.4300 0.0000 C 0 0 0 0 0 0 -1.1800 0.6800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 29 1 0 26 27 1 0 26 35 2 0 27 28 1 0 27 34 2 0 28 29 1 0 28 31 2 0 29 30 2 0 31 32 1 0 32 33 2 0 33 34 1 0 M END > (6271) L420476 > (6271) C26H29N3O5S > (6271) 495.599487304688 > (6271) > (6271) 79 > (6271) G > (6271) 5 > (6271) MyriaScreenII > (6271) http://myriascreen.com/ > (6271) c1(c(c2CCCCc2s1)C(NCC1OCCC1)=O)NC(=O)CCCN1C(c2ccccc2C1=O)=O > (6271) 4-(1,3-dioxobenzo[c]azolidin-2-yl)-N-{3-[N-(oxolan-2-ylmethyl)carbamoyl](4,5,6 ,7-tetrahydrobenzo[b]thiophen-2-yl)}butanamide > (6271) 8 > (6271) 4 > (6271) 6 > (6271) -4.88587713241577 > (6271) 2.35905194282532 > (6271) 5 > (6271) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -1.2300 0.4200 0.0000 C 0 0 0 0 0 0 -1.2300 1.4100 0.0000 C 0 0 0 0 0 0 -2.0900 1.9200 0.0000 C 0 0 0 0 0 0 -2.9600 1.4200 0.0000 N 0 0 0 0 0 0 -2.9600 0.4200 0.0000 C 0 0 0 0 0 0 -2.1000 -0.0800 0.0000 N 0 0 0 0 0 0 -3.8300 -0.0700 0.0000 C 0 0 0 0 0 0 -4.6900 0.4200 0.0000 C 0 0 0 0 0 0 -4.6900 1.4200 0.0000 C 0 0 0 0 0 0 -3.8300 1.9300 0.0000 C 0 0 0 0 0 0 -2.0900 2.9300 0.0000 O 0 0 0 0 0 0 -0.3600 1.9200 0.0000 C 0 0 0 0 0 0 0.5100 1.4100 0.0000 C 0 0 0 0 0 0 0.5000 0.4100 0.0000 C 0 0 0 0 0 0 -0.3700 -0.0800 0.0000 N 0 0 0 0 0 0 -0.3800 -1.0900 0.0000 C 0 0 0 0 0 0 0.4800 -1.5900 0.0000 C 0 0 0 0 0 0 0.4800 -2.5800 0.0000 C 0 0 0 0 0 0 1.3500 -3.0900 0.0000 O 0 0 0 0 0 0 2.2100 -2.6000 0.0000 C 0 0 0 0 0 0 2.2200 -1.6000 0.0000 C 0 0 0 0 0 0 1.3700 -0.1000 0.0000 N 0 0 0 0 0 0 1.3800 1.9100 0.0000 C 0 0 0 0 0 0 2.2400 1.4100 0.0000 N 0 0 0 0 0 0 3.1100 1.9000 0.0000 C 0 0 0 0 0 0 4.0200 1.4800 0.0000 C 0 0 0 0 0 0 4.6900 2.2300 0.0000 C 0 0 0 0 0 0 4.1900 3.0900 0.0000 C 0 0 0 0 0 0 3.2200 2.8900 0.0000 C 0 0 0 0 0 0 1.3800 2.9100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 23 24 1 0 23 30 2 0 24 25 1 0 25 26 1 0 25 29 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > (6272) L420581 > (6272) C22H27N5O3 > (6272) 409.48828125 > (6272) > (6272) 79 > (6272) H > (6272) 5 > (6272) MyriaScreenII > (6272) http://myriascreen.com/ > (6272) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CCCOCC)=N)C(NC1CCCC1)=O > (6272) N-cyclopentyl[1-(3-ethoxypropyl)-2-imino-5-oxo(1,6-dihydropyridino[1,2-a]pyrid ino[2,3-d]pyrimidin-3-yl)]carboxamide > (6272) 8 > (6272) 4 > (6272) 7 > (6272) -4.530686378479 > (6272) 2.3819580078125 > (6272) 3 > (6272) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.2700 0.0000 C 0 0 0 0 0 0 -1.3000 1.2700 0.0000 C 0 0 0 0 0 0 -2.1700 1.7700 0.0000 C 0 0 0 0 0 0 -3.0400 1.2800 0.0000 N 0 0 0 0 0 0 -3.0400 0.2700 0.0000 C 0 0 0 0 0 0 -2.1800 -0.2300 0.0000 N 0 0 0 0 0 0 -3.9000 -0.2200 0.0000 C 0 0 0 0 0 0 -4.7600 0.2700 0.0000 C 0 0 0 0 0 0 -4.7600 1.2800 0.0000 C 0 0 0 0 0 0 -3.9000 1.7800 0.0000 C 0 0 0 0 0 0 -2.1600 2.7800 0.0000 O 0 0 0 0 0 0 -0.4400 1.7700 0.0000 C 0 0 0 0 0 0 0.4300 1.2600 0.0000 C 0 0 0 0 0 0 0.4200 0.2600 0.0000 C 0 0 0 0 0 0 -0.4400 -0.2300 0.0000 N 0 0 0 0 0 0 -0.4500 -1.2400 0.0000 C 0 0 0 0 0 0 0.4100 -1.7300 0.0000 C 0 0 0 0 0 0 0.4100 -2.7300 0.0000 C 0 0 0 0 0 0 1.2700 -3.2400 0.0000 O 0 0 0 0 0 0 2.1300 -2.7500 0.0000 C 0 0 0 0 0 0 2.1400 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 1.3000 1.7600 0.0000 C 0 0 0 0 0 0 2.1600 1.2600 0.0000 N 0 0 0 0 0 0 3.0400 1.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 4.7600 1.7300 0.0000 C 0 0 0 0 0 0 4.7600 2.7300 0.0000 C 0 0 0 0 0 0 3.9000 3.2400 0.0000 C 0 0 0 0 0 0 3.0400 2.7400 0.0000 C 0 0 0 0 0 0 1.3000 2.7600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 23 24 1 0 23 31 2 0 24 25 1 0 25 26 1 0 25 30 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (6273) L420611 > (6273) C23H29N5O3 > (6273) 423.515167236328 > (6273) > (6273) 79 > (6273) A > (6273) 6 > (6273) MyriaScreenII > (6273) http://myriascreen.com/ > (6273) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CCCOCC)=N)C(NC1CCCCC1)=O > (6273) N-cyclohexyl[1-(3-ethoxypropyl)-2-imino-5-oxo(1,6-dihydropyridino[1,2-a]pyridi no[2,3-d]pyrimidin-3-yl)]carboxamide > (6273) 8 > (6273) 4 > (6273) 7 > (6273) -4.76223611831665 > (6273) 2.87958312034607 > (6273) 3 > (6273) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -1.2300 0.3500 0.0000 C 0 0 0 0 0 0 -1.2300 1.3500 0.0000 C 0 0 0 0 0 0 -2.1000 1.8600 0.0000 C 0 0 0 0 0 0 -2.9600 1.3500 0.0000 N 0 0 0 0 0 0 -2.9700 0.3500 0.0000 C 0 0 0 0 0 0 -2.1000 -0.1500 0.0000 N 0 0 0 0 0 0 -3.8300 -0.1500 0.0000 C 0 0 0 0 0 0 -4.6900 0.3500 0.0000 C 0 0 0 0 0 0 -4.6900 1.3500 0.0000 C 0 0 0 0 0 0 -3.8300 1.8600 0.0000 C 0 0 0 0 0 0 -5.5500 1.8500 0.0000 C 0 0 0 0 0 0 -2.0900 2.8600 0.0000 O 0 0 0 0 0 0 -0.3600 1.8500 0.0000 C 0 0 0 0 0 0 0.5000 1.3400 0.0000 C 0 0 0 0 0 0 0.5000 0.3400 0.0000 C 0 0 0 0 0 0 -0.3700 -0.1500 0.0000 N 0 0 0 0 0 0 -0.3700 -1.1500 0.0000 C 0 0 0 0 0 0 -1.2400 -1.6600 0.0000 C 0 0 0 0 0 0 -1.3400 -2.6500 0.0000 O 0 0 0 0 0 0 -2.3100 -2.8600 0.0000 C 0 0 0 0 0 0 -2.8200 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1500 -1.2600 0.0000 C 0 0 0 0 0 0 1.3700 -0.1700 0.0000 N 0 0 0 0 0 0 1.3800 1.8400 0.0000 C 0 0 0 0 0 0 2.2400 1.3400 0.0000 N 0 0 0 0 0 0 3.1100 1.8300 0.0000 C 0 0 0 0 0 0 3.9700 1.3300 0.0000 C 0 0 0 0 0 0 4.0800 0.3400 0.0000 O 0 0 0 0 0 0 5.0400 0.1300 0.0000 C 0 0 0 0 0 0 5.5500 0.9900 0.0000 C 0 0 0 0 0 0 4.8900 1.7400 0.0000 C 0 0 0 0 0 0 1.3800 2.8300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 13 14 2 0 14 15 1 0 14 24 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 21 22 1 0 24 25 1 0 24 32 2 0 25 26 1 0 26 27 1 0 27 28 1 0 27 31 2 0 28 29 1 0 29 30 2 0 30 31 1 0 M END > (6274) L420956 > (6274) C23H19N5O4 > (6274) 429.435150146484 > (6274) > (6274) 79 > (6274) B > (6274) 6 > (6274) MyriaScreenII > (6274) http://myriascreen.com/ > (6274) c12c(c(=O)n3c(n2)ccc(C)c3)cc(c(n1Cc1occc1)=N)C(NCc1occc1)=O > (6274) N-(2-furylmethyl)[1-(2-furylmethyl)-2-imino-8-methyl-5-oxo(1,6-dihydropyridino [1,2-a]pyridino[2,3-d]pyrimidin-3-yl)]carboxamide > (6274) 9 > (6274) 4 > (6274) 5 > (6274) -4.75061750411987 > (6274) 3.01582622528076 > (6274) 4 > (6274) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.2400 0.0000 C 0 0 0 0 0 0 -1.3000 1.2400 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 N 0 0 0 0 0 0 -3.0400 0.2400 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 N 0 0 0 0 0 0 -3.9100 -0.2400 0.0000 C 0 0 0 0 0 0 -4.7600 0.2400 0.0000 C 0 0 0 0 0 0 -4.7600 1.2500 0.0000 C 0 0 0 0 0 0 -3.9100 1.7600 0.0000 C 0 0 0 0 0 0 -3.9100 -1.2400 0.0000 C 0 0 0 0 0 0 -2.1700 2.7600 0.0000 O 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 0.4400 1.2400 0.0000 C 0 0 0 0 0 0 0.4300 0.2400 0.0000 C 0 0 0 0 0 0 -0.4400 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4500 -1.2600 0.0000 C 0 0 0 0 0 0 0.4100 -1.7600 0.0000 C 0 0 0 0 0 0 0.4100 -2.7600 0.0000 C 0 0 0 0 0 0 1.3000 -0.2700 0.0000 N 0 0 0 0 0 0 1.3100 1.7400 0.0000 C 0 0 0 0 0 0 1.3100 2.7400 0.0000 O 0 0 0 0 0 0 2.1700 1.2400 0.0000 N 0 0 0 0 0 0 3.0400 1.7300 0.0000 C 0 0 0 0 0 0 3.9000 1.2300 0.0000 C 0 0 0 0 0 0 3.9000 0.2300 0.0000 C 0 0 0 0 0 0 4.7600 -0.2700 0.0000 O 0 0 0 0 0 0 4.7500 -1.2700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 17 18 1 0 18 19 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (6275) L421111 > (6275) C20H25N5O3 > (6275) 383.450408935547 > (6275) > (6275) 79 > (6275) C > (6275) 6 > (6275) MyriaScreenII > (6275) http://myriascreen.com/ > (6275) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CCC)=N)C(=O)NCCCOC > (6275) (2-imino-10-methyl-5-oxo-1-propyl(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyr imidin-3-yl))-N-(3-methoxypropyl)carboxamide > (6275) 8 > (6275) 4 > (6275) 7 > (6275) -4.2441782951355 > (6275) 1.81608211994171 > (6275) 3 > (6275) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 0.2500 -0.2300 0.0000 C 0 0 0 0 0 0 0.5600 0.7200 0.0000 C 0 0 0 0 0 0 1.5600 0.7200 0.0000 N 0 0 0 0 0 0 1.8700 -0.2300 0.0000 C 0 0 0 0 0 0 1.0500 -0.8200 0.0000 S 0 0 0 0 0 0 2.8200 -0.5500 0.0000 S 0 0 0 0 0 0 2.1400 1.5200 0.0000 C 0 0 0 0 0 0 3.1400 1.4200 0.0000 C 0 0 0 0 0 0 -0.0300 1.5200 0.0000 N 0 0 0 0 0 0 -0.7000 -0.5400 0.0000 C 0 0 0 0 0 0 -0.9200 -1.5200 0.0000 O 0 0 0 0 0 0 -1.4500 0.1300 0.0000 N 0 0 0 0 0 0 -2.4000 -0.1700 0.0000 C 0 0 0 0 0 0 -3.1400 0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 M END > (6276) L421219 > (6276) C8H13N3OS2 > (6276) 231.342834472656 > (6276) > (6276) 79 > (6276) D > (6276) 6 > (6276) MyriaScreenII > (6276) http://myriascreen.com/ > (6276) c1(c(n(CC)c(s1)=S)N)C(=O)NCC > (6276) (4-amino-3-ethyl-2-thioxo(1,3-thiazolin-5-yl))-N-ethylcarboxamide > (6276) 4 > (6276) 4 > (6276) 3 > (6276) -3.06929612159729 > (6276) 0.788942515850067 > (6276) 1 > (6276) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -1.7300 -0.2600 0.0000 C 0 0 0 0 0 0 -1.7200 0.7400 0.0000 C 0 0 0 0 0 0 -2.5900 1.2500 0.0000 C 0 0 0 0 0 0 -3.4500 0.7400 0.0000 N 0 0 0 0 0 0 -3.4500 -0.2600 0.0000 C 0 0 0 0 0 0 -2.5900 -0.7500 0.0000 N 0 0 0 0 0 0 -4.3100 -0.7600 0.0000 C 0 0 0 0 0 0 -5.1900 -0.2600 0.0000 C 0 0 0 0 0 0 -5.1900 0.7400 0.0000 C 0 0 0 0 0 0 -4.3100 1.2500 0.0000 C 0 0 0 0 0 0 -4.3100 -1.7500 0.0000 C 0 0 0 0 0 0 -2.5900 2.2500 0.0000 O 0 0 0 0 0 0 -0.8500 1.2500 0.0000 C 0 0 0 0 0 0 0.0100 0.7400 0.0000 C 0 0 0 0 0 0 0.0100 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7600 0.0000 N 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7400 -2.2500 0.0000 C 0 0 0 0 0 0 -0.0100 -2.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7700 0.0000 N 0 0 0 0 0 0 0.8800 1.2400 0.0000 C 0 0 0 0 0 0 0.8800 2.2300 0.0000 O 0 0 0 0 0 0 1.7400 0.7300 0.0000 N 0 0 0 0 0 0 2.6100 1.2200 0.0000 C 0 0 0 0 0 0 3.4700 0.7200 0.0000 C 0 0 0 0 0 0 4.3300 1.2200 0.0000 C 0 0 0 0 0 0 5.1900 0.7100 0.0000 O 0 0 0 0 0 0 5.1900 -0.2800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 17 18 1 0 17 19 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (6277) L421650 > (6277) C20H25N5O3 > (6277) 383.450408935547 > (6277) > (6277) 79 > (6277) E > (6277) 6 > (6277) MyriaScreenII > (6277) http://myriascreen.com/ > (6277) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2C(C)C)=N)C(=O)NCCCOC > (6277) [2-imino-10-methyl-1-(methylethyl)-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1, 2-a]pyrimidin-3-yl)]-N-(3-methoxypropyl)carboxamide > (6277) 8 > (6277) 4 > (6277) 6 > (6277) -4.24389123916626 > (6277) 1.81579458713531 > (6277) 3 > (6277) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 0.4500 2.0300 0.0000 C 0 0 0 0 0 0 1.4500 2.0300 0.0000 C 0 0 0 0 0 0 1.7600 1.0800 0.0000 C 0 0 0 0 0 0 0.9600 0.4900 0.0000 N 0 0 0 0 0 0 0.1500 1.0800 0.0000 C 0 0 0 0 0 0 -0.8100 0.7600 0.0000 C 0 0 0 0 0 0 -1.0100 -0.2200 0.0000 C 0 0 0 0 0 0 -1.9500 -0.5200 0.0000 C 0 0 0 0 0 0 -2.7100 0.1400 0.0000 N 0 0 0 0 0 0 -2.5000 1.1200 0.0000 C 0 0 0 0 0 0 -1.5500 1.4300 0.0000 C 0 0 0 0 0 0 0.9600 -0.5100 0.0000 C 0 0 0 0 0 0 1.8300 -1.0100 0.0000 C 0 0 0 0 0 0 1.8300 -2.0000 0.0000 N 0 0 0 0 0 0 0.9700 -2.5000 0.0000 C 0 0 0 0 0 0 0.9700 -3.4900 0.0000 C 0 0 0 0 0 0 1.8300 -3.9900 0.0000 O 0 0 0 0 0 0 2.7000 -3.4900 0.0000 C 0 0 0 0 0 0 2.7000 -2.4900 0.0000 C 0 0 0 0 0 0 2.7200 0.7800 0.0000 O 0 0 0 0 0 0 2.0300 2.8500 0.0000 O 0 0 0 0 0 0 -0.1400 2.8300 0.0000 C 0 0 0 0 0 0 -1.1200 3.0700 0.0000 C 0 0 0 0 0 0 -1.8800 2.4200 0.0000 O 0 0 0 0 0 0 -2.7200 2.9500 0.0000 C 0 0 0 0 0 0 -2.5000 3.9200 0.0000 C 0 0 0 0 0 0 -1.4900 3.9900 0.0000 C 0 0 0 0 0 0 0.2700 3.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 20 2 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 22 23 1 0 22 28 2 0 23 24 1 0 23 27 2 0 24 25 1 0 25 26 2 0 26 27 1 0 M END > (6278) L421987 > (6278) C20H21N3O5 > (6278) 383.403961181641 > (6278) > (6278) 79 > (6278) F > (6278) 6 > (6278) MyriaScreenII > (6278) http://myriascreen.com/ > (6278) C1(=C(C(=O)N(C1c1ccncc1)CCN1CCOCC1)O)C(c1occc1)=O > (6278) 4-(2-furylcarbonyl)-3-hydroxy-1-(2-morpholin-4-ylethyl)-5-(4-pyridyl)-3-pyrrol in-2-one > (6278) 8 > (6278) 4 > (6278) 5 > (6278) -3.61267447471619 > (6278) -0.311623692512512 > (6278) 5 > (6278) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -1.3200 -0.1400 0.0000 C 0 0 0 0 0 0 -1.3200 0.8600 0.0000 C 0 0 0 0 0 0 -2.1800 1.3700 0.0000 C 0 0 0 0 0 0 -3.0400 0.8700 0.0000 N 0 0 0 0 0 0 -3.0500 -0.1300 0.0000 C 0 0 0 0 0 0 -2.1800 -0.6300 0.0000 N 0 0 0 0 0 0 -3.9100 -0.6300 0.0000 C 0 0 0 0 0 0 -4.7700 -0.1300 0.0000 C 0 0 0 0 0 0 -4.7700 0.8700 0.0000 C 0 0 0 0 0 0 -3.9100 1.3800 0.0000 C 0 0 0 0 0 0 -2.1800 2.3700 0.0000 O 0 0 0 0 0 0 -0.4500 1.3600 0.0000 C 0 0 0 0 0 0 0.4200 0.8500 0.0000 C 0 0 0 0 0 0 1.2900 1.3500 0.0000 S 0 0 0 0 0 0 2.1600 1.8500 0.0000 C 0 0 0 0 0 0 2.1700 2.8400 0.0000 C 0 0 0 0 0 0 3.0300 3.3400 0.0000 C 0 0 0 0 0 0 3.9000 2.8300 0.0000 C 0 0 0 0 0 0 3.8900 1.8300 0.0000 C 0 0 0 0 0 0 3.0200 1.3300 0.0000 C 0 0 0 0 0 0 4.7700 3.3200 0.0000 Cl 0 0 0 0 0 0 1.7900 0.4900 0.0000 O 0 0 0 0 0 0 0.7900 2.2200 0.0000 O 0 0 0 0 0 0 0.4200 -0.1500 0.0000 C 0 0 0 0 0 0 -0.4600 -0.6400 0.0000 N 0 0 0 0 0 0 -0.4600 -1.6400 0.0000 C 0 0 0 0 0 0 -1.3300 -2.1400 0.0000 C 0 0 0 0 0 0 -1.4400 -3.1300 0.0000 O 0 0 0 0 0 0 -2.4200 -3.3400 0.0000 C 0 0 0 0 0 0 -2.9200 -2.4700 0.0000 C 0 0 0 0 0 0 -2.2400 -1.7300 0.0000 C 0 0 0 0 0 0 1.2800 -0.6400 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 24 1 0 14 15 1 0 14 22 2 0 14 23 2 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 24 25 1 0 24 32 2 0 25 26 1 0 26 27 1 0 27 28 1 0 27 31 1 0 28 29 1 0 29 30 1 0 30 31 1 0 M END > (6279) L422266 > (6279) C22H19ClN4O4S > (6279) 470.936126708984 > (6279) > (6279) 79 > (6279) G > (6279) 6 > (6279) MyriaScreenII > (6279) http://myriascreen.com/ > (6279) c12c(c(=O)n3c(n2)cccc3)cc(c(n1CC1OCCC1)=N)S(c1ccc(cc1)Cl)(=O)=O > (6279) 3-[(4-chlorophenyl)sulfonyl]-2-imino-1-(oxolan-2-ylmethyl)-1,6-dihydropyridino [1,2-a]pyridino[2,3-d]pyrimidin-5-one > (6279) 8 > (6279) 4 > (6279) 3 > (6279) -4.5999870300293 > (6279) 1.84188389778137 > (6279) 4 > (6279) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -0.8800 -0.1400 0.0000 C 0 0 0 0 0 0 -0.8800 0.8700 0.0000 C 0 0 0 0 0 0 -1.7500 1.3700 0.0000 C 0 0 0 0 0 0 -2.6100 0.8700 0.0000 N 0 0 0 0 0 0 -2.6100 -0.1200 0.0000 C 0 0 0 0 0 0 -1.7500 -0.6300 0.0000 N 0 0 0 0 0 0 -3.4700 -0.6200 0.0000 C 0 0 0 0 0 0 -4.3300 -0.1200 0.0000 C 0 0 0 0 0 0 -4.3300 0.8700 0.0000 C 0 0 0 0 0 0 -3.4700 1.3800 0.0000 C 0 0 0 0 0 0 -1.7400 2.3700 0.0000 O 0 0 0 0 0 0 -0.0100 1.3700 0.0000 C 0 0 0 0 0 0 0.8600 0.8600 0.0000 C 0 0 0 0 0 0 1.7200 1.3600 0.0000 S 0 0 0 0 0 0 1.2300 2.2300 0.0000 O 0 0 0 0 0 0 2.2200 0.5000 0.0000 O 0 0 0 0 0 0 2.6000 1.8500 0.0000 C 0 0 0 0 0 0 2.6000 2.8500 0.0000 C 0 0 0 0 0 0 3.4700 3.3400 0.0000 C 0 0 0 0 0 0 4.3300 2.8300 0.0000 C 0 0 0 0 0 0 4.3300 1.8300 0.0000 C 0 0 0 0 0 0 3.4600 1.3400 0.0000 C 0 0 0 0 0 0 0.8500 -0.1400 0.0000 C 0 0 0 0 0 0 -0.0300 -0.6400 0.0000 N 0 0 0 0 0 0 -0.0300 -1.6400 0.0000 C 0 0 0 0 0 0 -0.9000 -2.1300 0.0000 C 0 0 0 0 0 0 -1.0100 -3.1400 0.0000 O 0 0 0 0 0 0 -1.9900 -3.3400 0.0000 C 0 0 0 0 0 0 -2.4900 -2.4600 0.0000 C 0 0 0 0 0 0 -1.8100 -1.7200 0.0000 C 0 0 0 0 0 0 1.7100 -0.6500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 1 0 23 31 2 0 24 25 1 0 25 26 1 0 26 27 1 0 26 30 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (6280) L422274 > (6280) C22H20N4O4S > (6280) 436.491363525391 > (6280) > (6280) 79 > (6280) H > (6280) 6 > (6280) MyriaScreenII > (6280) http://myriascreen.com/ > (6280) c12c(c(=O)n3c(n2)cccc3)cc(c(n1CC1OCCC1)=N)S(=O)(=O)c1ccccc1 > (6280) 2-imino-1-(oxolan-2-ylmethyl)-3-(phenylsulfonyl)-1,6-dihydropyridino[1,2-a]pyr idino[2,3-d]pyrimidin-5-one > (6280) 8 > (6280) 4 > (6280) 3 > (6280) -4.3990683555603 > (6280) 1.44684851169586 > (6280) 4 > (6280) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 1.6900 -0.7700 0.0000 S 0 0 0 0 0 0 1.6900 -1.7800 0.0000 C 0 0 0 0 0 0 0.8200 -2.2700 0.0000 C 0 0 0 0 0 0 0.8000 -3.2500 0.0000 C 0 0 0 0 0 0 1.6900 -3.7600 0.0000 C 0 0 0 0 0 0 2.5300 -3.2800 0.0000 C 0 0 0 0 0 0 2.5300 -2.2700 0.0000 C 0 0 0 0 0 0 1.6900 -4.7700 0.0000 C 0 0 0 0 0 0 2.6800 -0.7700 0.0000 O 0 0 0 0 0 0 0.6800 -0.7700 0.0000 O 0 0 0 0 0 0 1.6900 0.2400 0.0000 N 0 0 0 0 0 0 0.8200 0.7200 0.0000 C 0 0 0 0 0 0 0.8200 1.7400 0.0000 C 0 0 0 0 0 0 -0.0200 2.2200 0.0000 C 0 0 0 0 0 0 -0.8900 1.7400 0.0000 C 0 0 0 0 0 0 -1.7600 2.2400 0.0000 C 0 0 0 0 0 0 -1.7400 3.2300 0.0000 C 0 0 0 0 0 0 -0.8700 3.7100 0.0000 C 0 0 0 0 0 0 -0.0200 3.2100 0.0000 C 0 0 0 0 0 0 -2.6000 3.7600 0.0000 O 0 0 0 0 0 0 -2.5800 4.7700 0.0000 C 0 0 0 0 0 0 -2.6500 1.7400 0.0000 O 0 0 0 0 0 0 -2.6800 0.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 2 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 16 22 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 1 0 22 23 1 0 M END > (6281) ST030695 > (6281) C17H21NO4S > (6281) 335.424072265625 > (6281) > (6281) 79 > (6281) A > (6281) 7 > (6281) MyriaScreenII > (6281) http://myriascreen.com/ > (6281) S(c1ccc(cc1)C)(=O)(=O)NCCc1cc(c(OC)cc1)OC > (6281) [2-(3,4-dimethoxyphenyl)ethyl][(4-methylphenyl)sulfonyl]amine > (6281) 5 > (6281) 4 > (6281) 5 > (6281) -4.69532346725464 > (6281) 4.15796566009521 > (6281) 4 > (6281) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.9000 -3.0700 0.0000 C 0 0 0 0 0 0 -1.8800 -2.3700 0.0000 C 0 0 0 0 0 0 -0.9500 -1.8500 0.0000 C 0 0 0 0 0 0 -0.9500 -0.7800 0.0000 C 0 0 0 0 0 0 -1.8800 -0.2400 0.0000 C 0 0 0 0 0 0 -1.8200 1.1300 0.0000 N 0 0 0 0 0 0 -0.8900 1.6600 0.0000 C 0 0 0 0 0 0 0.0200 1.1100 0.0000 N 0 0 0 0 0 0 0.9500 1.6600 0.0000 C 0 0 0 0 0 0 0.9500 2.7200 0.0000 C 0 0 0 0 0 0 1.8700 3.2500 0.0000 C 0 0 0 0 0 0 1.8500 3.7200 0.0000 Cl 0 0 0 0 0 0 2.7800 2.7200 0.0000 C 0 0 0 0 0 0 2.8000 1.6600 0.0000 C 0 0 0 0 0 0 1.8900 1.1100 0.0000 C 0 0 0 0 0 0 -0.8900 2.7200 0.0000 O 0 0 0 0 0 0 -2.8000 -0.7800 0.0000 C 0 0 0 0 0 0 -2.8000 -1.8500 0.0000 C 0 0 0 0 0 0 -1.8800 -3.7200 0.0000 F 0 0 0 0 0 0 -0.9300 -3.2600 0.0000 F 0 0 0 0 0 0 -2.5900 -3.4000 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 18 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 17 2 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 1 0 9 15 2 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 17 18 1 0 M END > (6282) ST030723 > (6282) C14H10ClF3N2O > (6282) 314.694183349609 > (6282) > (6282) 79 > (6282) B > (6282) 7 > (6282) MyriaScreenII > (6282) http://myriascreen.com/ > (6282) C(c1ccc(NC(Nc2cc(Cl)ccc2)=O)cc1)(F)(F)F > (6282) N-(3-chlorophenyl){[4-(trifluoromethyl)phenyl]amino}carboxamide > (6282) 3 > (6282) 4 > (6282) 0 > (6282) -4.49341249465942 > (6282) 4.88845682144165 > (6282) 1 > (6282) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 2.1300 -2.6300 0.0000 C 0 0 0 0 0 0 1.2600 -3.1200 0.0000 N 0 0 0 0 0 0 1.2700 -4.1300 0.0000 C 0 0 0 0 0 0 0.2600 -4.1300 0.0000 C 0 0 0 0 0 0 2.2600 -4.1100 0.0000 C 0 0 0 0 0 0 1.2700 -5.1200 0.0000 C 0 0 0 0 0 0 2.9700 -3.1400 0.0000 O 0 0 0 0 0 0 2.1600 -1.6400 0.0000 N 0 0 0 0 0 0 1.3000 -1.1000 0.0000 C 0 0 0 0 0 0 1.3400 -0.1000 0.0000 C 0 0 0 0 0 0 0.4800 0.4400 0.0000 C 0 0 0 0 0 0 0.5000 1.4500 0.0000 C 0 0 0 0 0 0 -0.3800 1.9600 0.0000 C 0 0 0 0 0 0 -1.2300 1.4700 0.0000 C 0 0 0 0 0 0 -1.2300 0.4600 0.0000 C 0 0 0 0 0 0 -0.3800 -0.0300 0.0000 C 0 0 0 0 0 0 -2.1100 1.9600 0.0000 O 0 0 0 0 0 0 -2.9700 1.4500 0.0000 C 0 0 0 0 0 0 -0.3800 2.9500 0.0000 O 0 0 0 0 0 0 0.5000 3.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 19 1 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 19 20 1 0 M END > (6283) ST030737 > (6283) C15H24N2O3 > (6283) 280.367248535156 > (6283) > (6283) 79 > (6283) C > (6283) 7 > (6283) MyriaScreenII > (6283) http://myriascreen.com/ > (6283) C(NC(C)(C)C)(=O)NCCc1cc(OC)c(cc1)OC > (6283) {[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-(tert-butyl)carboxamide > (6283) 5 > (6283) 4 > (6283) 5 > (6283) -4.32001781463623 > (6283) 3.96665024757385 > (6283) 3 > (6283) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 0.3800 1.0000 0.0000 C 0 0 0 0 0 0 1.2600 1.4900 0.0000 N 0 0 0 0 0 0 1.2600 2.4800 0.0000 C 0 0 0 0 0 0 2.2400 2.4800 0.0000 C 0 0 0 0 0 0 1.2600 3.4900 0.0000 C 0 0 0 0 0 0 0.2500 2.4800 0.0000 C 0 0 0 0 0 0 0.3800 -0.0100 0.0000 N 0 0 0 0 0 0 -0.4900 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4900 -1.4900 0.0000 C 0 0 0 0 0 0 -1.3400 -2.0100 0.0000 C 0 0 0 0 0 0 -2.2400 -1.4900 0.0000 Cl 0 0 0 0 0 0 -1.3700 -2.9900 0.0000 C 0 0 0 0 0 0 -0.4900 -3.4900 0.0000 C 0 0 0 0 0 0 0.3800 -2.9900 0.0000 C 0 0 0 0 0 0 0.3800 -2.0100 0.0000 C 0 0 0 0 0 0 -0.4700 1.4900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 16 2 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (6284) ST030740 > (6284) C12H17ClN2O > (6284) 240.732559204102 > (6284) > (6284) 79 > (6284) D > (6284) 7 > (6284) MyriaScreenII > (6284) http://myriascreen.com/ > (6284) C(NC(C)(C)C)(NCc1c(Cl)cccc1)=O > (6284) N-(tert-butyl){[(2-chlorophenyl)methyl]amino}carboxamide > (6284) 3 > (6284) 4 > (6284) 2 > (6284) -4.24787902832031 > (6284) 4.45900821685791 > (6284) 1 > (6284) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.8800 -2.5400 0.0000 C 0 0 0 0 0 0 -0.0100 -2.0400 0.0000 C 0 0 0 0 0 0 -0.8800 -2.5400 0.0000 N 0 0 0 0 0 0 -1.7500 -2.0400 0.0000 C 0 0 0 0 0 0 -2.6200 -2.5400 0.0000 O 0 0 0 0 0 0 -1.7500 -1.0400 0.0000 C 0 0 0 0 0 0 -0.8800 -0.5400 0.0000 C 0 0 0 0 0 0 -0.8800 0.4900 0.0000 C 0 0 0 0 0 0 -0.0400 0.9900 0.0000 C 0 0 0 0 0 0 -0.0400 1.9800 0.0000 C 0 0 0 0 0 0 -0.7800 2.6400 0.0000 S 0 0 0 0 0 0 -0.3800 3.5300 0.0000 C 0 0 0 0 0 0 0.6200 3.4600 0.0000 C 0 0 0 0 0 0 0.8300 2.4800 0.0000 C 0 0 0 0 0 0 -0.0100 -1.0400 0.0000 C 0 0 0 0 0 0 0.8800 -0.5400 0.0000 C 0 0 0 0 0 0 1.7200 -1.0400 0.0000 C 0 0 0 0 0 0 1.7200 -2.0400 0.0000 C 0 0 0 0 0 0 2.6200 -2.5600 0.0000 Cl 0 0 0 0 0 0 0.8800 -3.5300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 18 1 0 1 20 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (6285) ST030811 > (6285) C16H18ClNOS > (6285) 307.84375 > (6285) > (6285) 79 > (6285) E > (6285) 7 > (6285) MyriaScreenII > (6285) http://myriascreen.com/ > (6285) c1(c(NC(=O)CCCCc2sccc2)cccc1Cl)C > (6285) N-(3-chloro-2-methylphenyl)-5-(2-thienyl)pentanamide > (6285) 2 > (6285) 4 > (6285) 5 > (6285) -5.01544761657715 > (6285) 5.71956205368042 > (6285) 1 > (6285) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.1000 0.5000 0.0000 N 0 0 0 0 0 0 -2.9900 -0.0100 0.0000 C 0 0 0 0 0 0 -3.8600 0.5000 0.0000 C 0 0 0 0 0 0 -3.8600 1.5000 0.0000 F 0 0 0 0 0 0 -4.7200 -0.0100 0.0000 C 0 0 0 0 0 0 -4.7200 -0.9900 0.0000 C 0 0 0 0 0 0 -3.8600 -1.5000 0.0000 C 0 0 0 0 0 0 -2.9900 -0.9900 0.0000 C 0 0 0 0 0 0 -1.2300 -0.0100 0.0000 C 0 0 0 0 0 0 -1.2300 -1.0100 0.0000 O 0 0 0 0 0 0 -0.3700 0.4700 0.0000 C 0 0 0 0 0 0 0.5000 -0.0400 0.0000 C 0 0 0 0 0 0 1.3700 0.4500 0.0000 C 0 0 0 0 0 0 2.2300 -0.0700 0.0000 C 0 0 0 0 0 0 3.1000 0.4200 0.0000 C 0 0 0 0 0 0 3.9600 -0.0900 0.0000 S 0 0 0 0 0 0 4.7200 0.5800 0.0000 C 0 0 0 0 0 0 4.3200 1.4800 0.0000 C 0 0 0 0 0 0 3.3400 1.3900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 1 0 2 8 2 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (6286) ST030866 > (6286) C15H16FNOS > (6286) 277.362579345703 > (6286) > (6286) 79 > (6286) F > (6286) 7 > (6286) MyriaScreenII > (6286) http://myriascreen.com/ > (6286) N(c1c(F)cccc1)C(=O)CCCCc1sccc1 > (6286) N-(2-fluorophenyl)-5-(2-thienyl)pentanamide > (6286) 2 > (6286) 4 > (6286) 5 > (6286) -4.54991388320923 > (6286) 4.69046306610107 > (6286) 1 > (6286) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.1500 0.0900 0.0000 C 0 0 0 0 0 0 1.0200 -0.4000 0.0000 C 0 0 0 0 0 0 0.8200 -1.3900 0.0000 C 0 0 0 0 0 0 -0.1700 -1.4800 0.0000 S 0 0 0 0 0 0 -0.6000 -0.6100 0.0000 C 0 0 0 0 0 0 1.4900 -2.1300 0.0000 C 0 0 0 0 0 0 2.4600 -1.9300 0.0000 O 0 0 0 0 0 0 1.1800 -3.0800 0.0000 C 0 0 0 0 0 0 0.1500 1.0800 0.0000 C 0 0 0 0 0 0 1.0200 1.5700 0.0000 O 0 0 0 0 0 0 -0.7300 1.5700 0.0000 C 0 0 0 0 0 0 -1.5800 1.0800 0.0000 C 0 0 0 0 0 0 -2.4600 1.6000 0.0000 C 0 0 0 0 0 0 -2.4600 2.5800 0.0000 C 0 0 0 0 0 0 -1.5800 3.0800 0.0000 C 0 0 0 0 0 0 -0.7100 2.5800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 2 0 6 8 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (6287) ST030884 > (6287) C13H10O2S > (6287) 230.287200927734 > (6287) > (6287) 79 > (6287) G > (6287) 7 > (6287) MyriaScreenII > (6287) http://myriascreen.com/ > (6287) c1(cc(C(=O)C)sc1)C(=O)c1ccccc1 > (6287) 2-acetyl-4-(phenylcarbonyl)thiophene > (6287) 2 > (6287) 4 > (6287) 2 > (6287) -3.79871726036072 > (6287) 2.52324247360229 > (6287) 2 > (6287) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.7500 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8800 0.0100 0.0000 N 0 0 0 0 0 0 0.0100 -0.5000 0.0000 C 0 0 0 0 0 0 0.0100 -1.4800 0.0000 O 0 0 0 0 0 0 0.8800 0.0100 0.0000 C 0 0 0 0 0 0 1.7500 -0.5000 0.0000 S 0 0 0 0 0 0 2.6100 0.0100 0.0000 C 0 0 0 0 0 0 3.4800 -0.5000 0.0000 N 0 0 0 0 0 0 4.3500 0.0100 0.0000 C 0 0 0 0 0 0 4.3500 0.9900 0.0000 C 0 0 0 0 0 0 3.4800 1.5000 0.0000 C 0 0 0 0 0 0 2.6100 0.9900 0.0000 N 0 0 0 0 0 0 -1.7500 -1.5000 0.0000 O 0 0 0 0 0 0 -2.6100 -0.0100 0.0000 C 0 0 0 0 0 0 -2.6100 0.9900 0.0000 C 0 0 0 0 0 0 -3.4800 1.4800 0.0000 C 0 0 0 0 0 0 -4.3500 0.9900 0.0000 C 0 0 0 0 0 0 -4.3500 -0.0100 0.0000 C 0 0 0 0 0 0 -3.4800 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (6288) ST030930 > (6288) C13H11N3O2S > (6288) 273.315368652344 > (6288) > (6288) 79 > (6288) H > (6288) 7 > (6288) MyriaScreenII > (6288) http://myriascreen.com/ > (6288) C(NC(=O)CSc1ncccn1)(=O)c1ccccc1 > (6288) phenyl-N-(2-pyrimidin-2-ylthioacetyl)carboxamide > (6288) 5 > (6288) 4 > (6288) 2 > (6288) -3.38374948501587 > (6288) 0.842142403125763 > (6288) 2 > (6288) 1 $$$$ 12131116032D http://www.chemnavigator.com 35 38 0 0 0 0 0 0 0 0999 V2000 -0.9500 2.0100 0.0000 N 0 0 0 0 0 0 -0.0700 2.5300 0.0000 C 0 0 0 0 0 0 -0.0700 3.5200 0.0000 C 0 0 0 0 0 0 0.8100 4.0400 0.0000 C 0 0 0 0 0 0 0.8100 5.0500 0.0000 N 0 0 0 0 0 0 1.6700 5.5200 0.0000 O 0 0 0 0 0 0 -0.0700 5.5200 0.0000 O 0 0 0 0 0 0 1.6700 3.5200 0.0000 C 0 0 0 0 0 0 1.6700 2.5300 0.0000 C 0 0 0 0 0 0 2.5300 2.0400 0.0000 C 0 0 0 0 0 0 2.5300 1.0500 0.0000 N 0 0 0 0 0 0 3.3800 0.5600 0.0000 N 0 0 0 0 0 0 3.3800 -0.4800 0.0000 C 0 0 0 0 0 0 2.5000 -1.0000 0.0000 C 0 0 0 0 0 0 2.5000 -1.9900 0.0000 C 0 0 0 0 0 0 1.6400 -2.4800 0.0000 C 0 0 0 0 0 0 0.7900 -1.9900 0.0000 C 0 0 0 0 0 0 -0.1200 -2.5100 0.0000 C 0 0 0 0 0 0 -0.1200 -3.5200 0.0000 O 0 0 0 0 0 0 -0.9800 -4.0000 0.0000 C 0 0 0 0 0 0 -1.8300 -3.5200 0.0000 C 0 0 0 0 0 0 -2.6900 -4.0000 0.0000 C 0 0 0 0 0 0 -2.6900 -5.0000 0.0000 C 0 0 0 0 0 0 -1.8300 -5.5200 0.0000 C 0 0 0 0 0 0 -0.9800 -5.0000 0.0000 C 0 0 0 0 0 0 -3.6000 -5.3300 0.0000 C 0 0 0 0 0 0 -4.2400 -4.5200 0.0000 C 0 0 0 0 0 0 -3.6700 -3.7000 0.0000 C 0 0 0 0 0 0 0.7900 -1.0000 0.0000 C 0 0 0 0 0 0 1.6400 -0.4800 0.0000 C 0 0 0 0 0 0 4.2400 -0.9500 0.0000 O 0 0 0 0 0 0 3.3800 2.5300 0.0000 O 0 0 0 0 0 0 0.8100 2.0400 0.0000 C 0 0 0 0 0 0 -1.8100 2.5300 0.0000 O 0 0 0 0 0 0 -0.9500 1.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 34 1 0 1 35 2 0 2 3 2 0 2 33 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 1 0 9 33 2 0 10 11 1 0 10 32 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 31 2 0 14 15 1 0 14 30 2 0 15 16 2 0 16 17 1 0 17 18 1 0 17 29 2 0 18 19 1 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 22 28 1 0 23 24 2 0 23 26 1 0 24 25 1 0 26 27 1 0 27 28 1 0 29 30 1 0 M CHG 4 1 1 5 1 6 -1 34 -1 M END > (6289) ST030985 > (6289) C24H20N4O7 > (6289) 476.445556640625 > (6289) > (6289) 79 > (6289) A > (6289) 8 > (6289) MyriaScreenII > (6289) http://myriascreen.com/ > (6289) [N+](c1cc([N+]([O-])=O)cc(c1)C(NNC(c1ccc(COc2cc3c(CCC3)cc2)cc1)=O)=O)([O-])=O > (6289) (3,5-dinitrophenyl)-N-{[4-(indan-5-yloxymethyl)phenyl]carbonylamino}carboxamid e > (6289) 11 > (6289) 4 > (6289) 3 > (6289) -5.30067873001099 > (6289) 4.94483137130737 > (6289) 7 > (6289) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.4600 -1.2900 0.0000 N 0 0 0 0 0 0 -1.4000 -1.0200 0.0000 N 0 0 0 0 0 0 -1.9600 -1.8300 0.0000 C 0 0 0 0 0 0 -1.3600 -2.6000 0.0000 C 0 0 0 0 0 0 -0.4400 -2.2800 0.0000 C 0 0 0 0 0 0 0.3900 -2.8600 0.0000 C 0 0 0 0 0 0 -1.6700 -3.5800 0.0000 Cl 0 0 0 0 0 0 -2.9500 -1.8900 0.0000 C 0 0 0 0 0 0 0.4100 -0.7800 0.0000 C 0 0 0 0 0 0 0.4100 0.2200 0.0000 C 0 0 0 0 0 0 1.2900 0.7000 0.0000 C 0 0 0 0 0 0 1.2900 1.7000 0.0000 C 0 0 0 0 0 0 2.1800 2.2200 0.0000 N 0 0 0 0 0 0 3.0500 1.7000 0.0000 O 0 0 0 0 0 0 2.1800 3.2200 0.0000 O 0 0 0 0 0 0 0.4100 2.1800 0.0000 C 0 0 0 0 0 0 -0.4600 1.7000 0.0000 C 0 0 0 0 0 0 -0.4600 0.7000 0.0000 C 0 0 0 0 0 0 0.4100 3.1800 0.0000 Cl 0 0 0 0 0 0 1.2900 -1.2900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 7 1 0 5 6 1 0 9 10 1 0 9 20 2 0 10 11 1 0 10 18 2 0 11 12 2 0 12 13 1 0 12 16 1 0 13 14 1 0 13 15 2 0 16 17 2 0 16 19 1 0 17 18 1 0 M CHG 2 13 1 14 -1 M END > (6290) ST030994 > (6290) C12H9Cl2N3O3 > (6290) 314.127288818359 > (6290) > (6290) 79 > (6290) B > (6290) 8 > (6290) MyriaScreenII > (6290) http://myriascreen.com/ > (6290) n1(nc(C)c(c1C)Cl)C(c1cc([N+]([O-])=O)c(cc1)Cl)=O > (6290) 4-chloro-3,5-dimethylpyrazolyl 4-chloro-3-nitrophenyl ketone > (6290) 6 > (6290) 4 > (6290) 1 > (6290) -4.1758918762207 > (6290) 3.25715565681458 > (6290) 3 > (6290) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.0100 -2.7200 0.0000 C 0 0 0 0 0 0 0.8800 -2.2100 0.0000 C 0 0 0 0 0 0 0.8800 -1.2200 0.0000 C 0 0 0 0 0 0 1.7500 -0.7100 0.0000 N 0 0 0 0 0 0 2.6300 -1.2200 0.0000 N 0 0 0 0 0 0 3.4800 -0.7000 0.0000 C 0 0 0 0 0 0 3.4300 0.3100 0.0000 C 0 0 0 0 0 0 4.2700 0.8700 0.0000 C 0 0 0 0 0 0 4.2200 1.8500 0.0000 C 0 0 0 0 0 0 5.0600 2.3600 0.0000 Br 0 0 0 0 0 0 3.3400 2.3200 0.0000 C 0 0 0 0 0 0 2.4900 1.7700 0.0000 C 0 0 0 0 0 0 2.5300 0.7900 0.0000 C 0 0 0 0 0 0 4.3700 -1.1400 0.0000 O 0 0 0 0 0 0 0.3600 -0.9200 0.0000 O 0 0 0 0 0 0 1.6100 -2.9100 0.0000 C 0 0 0 0 0 0 1.2100 -3.8000 0.0000 O 0 0 0 0 0 0 0.2200 -3.7000 0.0000 N 0 0 0 0 0 0 2.6000 -2.7600 0.0000 C 0 0 0 0 0 0 -0.8600 -2.2100 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2000 0.0000 C 0 0 0 0 0 0 0.0300 -0.7200 0.0000 Cl 0 0 0 0 0 0 -1.7000 -0.6900 0.0000 C 0 0 0 0 0 0 -2.5700 -1.1800 0.0000 C 0 0 0 0 0 0 -2.5900 -2.1800 0.0000 C 0 0 0 0 0 0 -1.7300 -2.7000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 20 1 0 2 3 1 0 2 16 2 0 3 4 1 0 3 15 2 0 4 5 1 0 5 6 1 0 6 7 1 0 6 14 2 0 7 8 1 0 7 13 2 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 16 17 1 0 16 19 1 0 17 18 1 0 20 21 2 0 20 26 1 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (6291) ST031010 > (6291) C18H13BrClN3O3 > (6291) 434.676330566406 > (6291) > (6291) 79 > (6291) C > (6291) 8 > (6291) MyriaScreenII > (6291) http://myriascreen.com/ > (6291) c1(c(C(NNC(c2cc(Br)ccc2)=O)=O)c(C)on1)c1c(Cl)cccc1 > (6291) N-[(3-bromophenyl)carbonylamino][3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carb oxamide > (6291) 6 > (6291) 4 > (6291) 4 > (6291) -4.5145263671875 > (6291) 3.59316277503967 > (6291) 3 > (6291) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -3.3000 0.9400 0.0000 C 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 -2.0000 0.0000 0.0000 N 0 0 0 0 0 0 -1.7000 0.9400 0.0000 N 0 0 0 0 0 0 -2.5400 1.5100 0.0000 C 0 0 0 0 0 0 -2.5900 2.4900 0.0000 C 0 0 0 0 0 0 -1.5100 -0.9000 0.0000 C 0 0 0 0 0 0 -0.5000 -0.9000 0.0000 C 0 0 0 0 0 0 -0.0100 -1.7500 0.0000 N 0 0 0 0 0 0 1.0200 -1.7500 0.0000 C 0 0 0 0 0 0 1.5100 -0.9000 0.0000 C 0 0 0 0 0 0 2.5100 -0.9000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 S 0 0 0 0 0 0 3.5200 0.9000 0.0000 N 0 0 0 0 0 0 4.5200 0.9000 0.0000 C 0 0 0 0 0 0 5.0100 1.7500 0.0000 C 0 0 0 0 0 0 4.5200 2.6100 0.0000 O 0 0 0 0 0 0 3.5200 2.6100 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -0.4900 0.0000 O 0 0 0 0 0 0 2.1300 0.4900 0.0000 O 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 2.5400 -2.6100 0.0000 C 0 0 0 0 0 0 1.5300 -2.6100 0.0000 C 0 0 0 0 0 0 -0.0100 0.0000 0.0000 O 0 0 0 0 0 0 -3.6000 -0.8100 0.0000 C 0 0 0 0 0 0 -4.2500 1.2600 0.0000 N 0 0 0 0 0 0 -4.4100 2.2400 0.0000 O 0 0 0 0 0 0 -5.0100 0.6100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 27 1 0 2 3 1 0 2 26 1 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 8 25 2 0 9 10 1 0 10 11 1 0 10 24 2 0 11 12 2 0 12 13 1 0 12 22 1 0 13 14 1 0 13 20 2 0 13 21 2 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 22 23 2 0 23 24 1 0 27 28 1 0 27 29 2 0 M CHG 2 27 1 28 -1 M END > (6292) ST031035 > (6292) C17H21N5O6S > (6292) 423.449829101563 > (6292) > (6292) 79 > (6292) D > (6292) 8 > (6292) MyriaScreenII > (6292) http://myriascreen.com/ > (6292) c1(c(n(CC(Nc2cc(S(N3CCOCC3)(=O)=O)ccc2)=O)nc1C)C)[N+]([O-])=O > (6292) 2-(3,5-dimethyl-4-nitropyrazolyl)-N-[3-(morpholin-4-ylsulfonyl)phenyl]acetamid e > (6292) 11 > (6292) 4 > (6292) 3 > (6292) -4.07621097564697 > (6292) 1.18338310718536 > (6292) 6 > (6292) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -2.8100 -0.2900 0.0000 N 0 0 0 0 0 0 -3.7500 -0.0900 0.0000 C 0 0 0 0 0 0 -3.8900 0.9000 0.0000 C 0 0 0 0 0 0 -2.9600 1.3200 0.0000 C 0 0 0 0 0 0 -2.3100 0.5700 0.0000 C 0 0 0 0 0 0 -1.2800 0.6400 0.0000 O 0 0 0 0 0 0 -2.8800 2.3200 0.0000 C 0 0 0 0 0 0 -3.7100 2.8900 0.0000 C 0 0 0 0 0 0 -4.6000 2.4800 0.0000 C 0 0 0 0 0 0 -4.7000 1.4700 0.0000 C 0 0 0 0 0 0 -4.4600 -0.8000 0.0000 O 0 0 0 0 0 0 -2.3000 -1.1500 0.0000 C 0 0 0 0 0 0 -1.3100 -1.1500 0.0000 C 0 0 0 0 0 0 -0.8000 -2.0200 0.0000 C 0 0 0 0 0 0 0.1800 -2.0200 0.0000 C 0 0 0 0 0 0 0.7000 -1.1500 0.0000 N 0 0 0 0 0 0 1.6900 -1.1500 0.0000 C 0 0 0 0 0 0 2.2100 -0.2900 0.0000 C 0 0 0 0 0 0 3.2000 -0.2900 0.0000 C 0 0 0 0 0 0 3.7000 -1.1600 0.0000 C 0 0 0 0 0 0 3.1900 -2.0200 0.0000 C 0 0 0 0 0 0 2.1900 -2.0200 0.0000 C 0 0 0 0 0 0 4.7000 -1.1600 0.0000 Br 0 0 0 0 0 0 1.7100 0.5900 0.0000 F 0 0 0 0 0 0 0.6700 -2.8900 0.0000 O 0 0 0 0 0 0 -1.3400 -2.8800 0.0000 C 0 0 0 0 0 0 -2.3200 -2.8800 0.0000 C 0 0 0 0 0 0 -2.8300 -2.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 12 28 1 0 13 14 1 0 14 15 1 0 14 26 2 0 15 16 1 0 15 25 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 24 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 26 27 1 0 27 28 2 0 M END > (6293) ST031079 > (6293) C21H12BrFN2O3 > (6293) 439.240356445313 > (6293) > (6293) 79 > (6293) E > (6293) 8 > (6293) MyriaScreenII > (6293) http://myriascreen.com/ > (6293) N1(C(c2ccccc2C1=O)=O)c1cc(C(Nc2c(cc(cc2)Br)F)=O)ccc1 > (6293) [3-(1,3-dioxobenzo[c]azolin-2-yl)phenyl]-N-(4-bromo-2-fluorophenyl)carboxamide > (6293) 5 > (6293) 4 > (6293) 1 > (6293) -4.54452896118164 > (6293) 2.95090532302856 > (6293) 3 > (6293) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 2.6200 2.5500 0.0000 C 0 0 0 0 0 0 1.7300 2.0600 0.0000 C 0 0 0 0 0 0 1.7300 1.0500 0.0000 N 0 0 0 0 0 0 0.8600 0.5700 0.0000 C 0 0 0 0 0 0 0.0000 1.0500 0.0000 N 0 0 0 0 0 0 0.0000 2.0600 0.0000 C 0 0 0 0 0 0 0.8600 2.5500 0.0000 C 0 0 0 0 0 0 -0.8900 2.5500 0.0000 C 0 0 0 0 0 0 0.8600 -0.4000 0.0000 S 0 0 0 0 0 0 1.7300 -0.9300 0.0000 C 0 0 0 0 0 0 1.7300 -1.9000 0.0000 C 0 0 0 0 0 0 0.8600 -2.4300 0.0000 N 0 0 0 0 0 0 0.0000 -1.9400 0.0000 N 0 0 0 0 0 0 -0.8600 -2.4700 0.0000 C 0 0 0 0 0 0 -1.7500 -1.9400 0.0000 C 0 0 0 0 0 0 -1.7500 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8600 -0.4900 0.0000 Br 0 0 0 0 0 0 -2.6200 -0.4900 0.0000 C 0 0 0 0 0 0 -3.4800 -0.9700 0.0000 C 0 0 0 0 0 0 -3.4800 -1.9400 0.0000 C 0 0 0 0 0 0 -2.6200 -2.4700 0.0000 C 0 0 0 0 0 0 -0.8600 -3.4400 0.0000 O 0 0 0 0 0 0 2.5900 -2.4300 0.0000 O 0 0 0 0 0 0 3.4800 3.0400 0.0000 F 0 0 0 0 0 0 3.1000 1.6600 0.0000 F 0 0 0 0 0 0 2.1100 3.4400 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 23 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 22 2 0 15 16 1 0 15 21 2 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (6294) ST031090 > (6294) C15H12BrF3N4O2S > (6294) 449.251251220703 > (6294) > (6294) 79 > (6294) F > (6294) 8 > (6294) MyriaScreenII > (6294) http://myriascreen.com/ > (6294) C(c1nc(nc(c1)C)SCC(NNC(c1c(Br)cccc1)=O)=O)(F)(F)F > (6294) N-[(2-bromophenyl)carbonylamino]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl thio]acetamide > (6294) 6 > (6294) 4 > (6294) 5 > (6294) -3.8809814453125 > (6294) 1.73864030838013 > (6294) 2 > (6294) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -1.9900 -2.9100 0.0000 C 0 0 0 0 0 0 -2.4100 -2.0100 0.0000 C 0 0 0 0 0 0 -1.6800 -1.3100 0.0000 C 0 0 0 0 0 0 -0.8200 -1.8100 0.0000 N 0 0 0 0 0 0 -1.0200 -2.7700 0.0000 N 0 0 0 0 0 0 0.0200 -1.3100 0.0000 C 0 0 0 0 0 0 0.0200 -0.3100 0.0000 C 0 0 0 0 0 0 0.8900 0.1900 0.0000 N 0 0 0 0 0 0 0.8900 1.1900 0.0000 N 0 0 0 0 0 0 1.7800 1.6800 0.0000 C 0 0 0 0 0 0 1.7800 2.6800 0.0000 C 0 0 0 0 0 0 2.6200 3.1800 0.0000 C 0 0 0 0 0 0 3.5100 2.6800 0.0000 F 0 0 0 0 0 0 2.6200 4.1800 0.0000 C 0 0 0 0 0 0 1.7800 4.6800 0.0000 C 0 0 0 0 0 0 0.8900 4.1500 0.0000 C 0 0 0 0 0 0 0.8900 3.1500 0.0000 C 0 0 0 0 0 0 2.6200 1.1900 0.0000 O 0 0 0 0 0 0 -0.8200 0.1900 0.0000 O 0 0 0 0 0 0 -1.7900 -0.3100 0.0000 C 0 0 0 0 0 0 -3.4100 -1.8400 0.0000 Br 0 0 0 0 0 0 -2.5100 -3.8100 0.0000 N 0 0 0 0 0 0 -3.5100 -3.8100 0.0000 O 0 0 0 0 0 0 -1.9700 -4.6800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 22 1 0 2 3 2 0 2 21 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 19 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 18 2 0 11 12 1 0 11 17 2 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 22 23 1 0 22 24 2 0 M CHG 2 22 1 23 -1 M END > (6295) ST031092 > (6295) C13H11BrFN5O4 > (6295) 400.164031982422 > (6295) > (6295) 79 > (6295) G > (6295) 8 > (6295) MyriaScreenII > (6295) http://myriascreen.com/ > (6295) c1(c(c(C)n(n1)CC(NNC(c1c(F)cccc1)=O)=O)Br)[N+]([O-])=O > (6295) 2-(4-bromo-5-methyl-3-nitropyrazolyl)-N-[(2-fluorophenyl)carbonylamino]acetami de > (6295) 9 > (6295) 4 > (6295) 4 > (6295) -3.59871578216553 > (6295) 1.44305753707886 > (6295) 4 > (6295) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.2500 -0.0100 0.0000 C 0 0 0 0 0 0 -0.2400 0.8600 0.0000 N 0 0 0 0 0 0 -1.2500 0.8600 0.0000 C 0 0 0 0 0 0 -1.7600 -0.0100 0.0000 N 0 0 0 0 0 0 -2.7600 -0.0100 0.0000 C 0 0 0 0 0 0 -3.2600 0.8600 0.0000 C 0 0 0 0 0 0 -2.7600 1.7200 0.0000 C 0 0 0 0 0 0 -1.7600 1.7200 0.0000 C 0 0 0 0 0 0 -3.2900 -0.8700 0.0000 C 0 0 0 0 0 0 1.2600 -0.0100 0.0000 C 0 0 0 0 0 0 1.7500 -0.8700 0.0000 C 0 0 0 0 0 0 2.7700 -0.8700 0.0000 C 0 0 0 0 0 0 3.2900 -1.7200 0.0000 Br 0 0 0 0 0 0 3.2500 -0.0100 0.0000 C 0 0 0 0 0 0 2.7700 0.8600 0.0000 C 0 0 0 0 0 0 1.7500 0.8600 0.0000 C 0 0 0 0 0 0 -0.2400 -0.8700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 17 2 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 2 0 10 11 1 0 10 16 2 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 M END > (6296) ST031112 > (6296) C13H11BrN2O > (6296) 291.147216796875 > (6296) > (6296) 79 > (6296) H > (6296) 8 > (6296) MyriaScreenII > (6296) http://myriascreen.com/ > (6296) C(Nc1nc(C)ccc1)(c1cc(Br)ccc1)=O > (6296) (3-bromophenyl)-N-(6-methyl(2-pyridyl))carboxamide > (6296) 3 > (6296) 4 > (6296) 1 > (6296) -4.07771396636963 > (6296) 3.43638110160828 > (6296) 1 > (6296) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 0.9400 0.5400 0.0000 C 0 0 0 0 0 0 1.8000 1.0200 0.0000 C 0 0 0 0 0 0 2.6700 0.5400 0.0000 N 0 0 0 0 0 0 2.6700 -0.4700 0.0000 C 0 0 0 0 0 0 3.5300 -0.9800 0.0000 C 0 0 0 0 0 0 3.7400 -1.9500 0.0000 O 0 0 0 0 0 0 4.7300 -2.0300 0.0000 C 0 0 0 0 0 0 5.1300 -1.1500 0.0000 C 0 0 0 0 0 0 4.3900 -0.4700 0.0000 C 0 0 0 0 0 0 1.8000 2.0300 0.0000 O 0 0 0 0 0 0 0.0700 1.0200 0.0000 C 0 0 0 0 0 0 -0.8100 0.5200 0.0000 C 0 0 0 0 0 0 -1.6800 1.0200 0.0000 C 0 0 0 0 0 0 -2.5400 0.5200 0.0000 C 0 0 0 0 0 0 -2.5400 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4000 -0.9800 0.0000 N 0 0 0 0 0 0 -4.2700 -0.5000 0.0000 C 0 0 0 0 0 0 -5.1300 -1.0000 0.0000 O 0 0 0 0 0 0 -4.2700 0.5200 0.0000 C 0 0 0 0 0 0 -1.6800 -0.9800 0.0000 C 0 0 0 0 0 0 -0.8100 -0.5000 0.0000 C 0 0 0 0 0 0 0.9400 -0.4700 0.0000 C 0 0 0 0 0 0 0.9400 -1.4900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 22 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 9 2 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 1 0 12 13 1 0 12 21 2 0 13 14 2 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 1 0 17 18 2 0 17 19 1 0 20 21 1 0 22 23 3 0 M END > (6297) ST031165 > (6297) C17H15N3O3 > (6297) 309.324523925781 > (6297) > (6297) 79 > (6297) A > (6297) 9 > (6297) MyriaScreenII > (6297) http://myriascreen.com/ > (6297) C(/C(NCc1occc1)=O)(=C\c1ccc(NC(=O)C)cc1)C#N > (6297) (2E)-3-[4-(acetylamino)phenyl]-2-cyano-N-(2-furylmethyl)prop-2-enamide > (6297) 6 > (6297) 4 > (6297) 3 > (6297) -3.97010970115662 > (6297) 2.35485529899597 > (6297) 3 > (6297) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -4.5000 0.4300 0.0000 C 0 0 0 0 0 0 -3.5000 0.4300 0.0000 O 0 0 0 0 0 0 -3.0000 1.3000 0.0000 C 0 0 0 0 0 0 -2.0000 1.3000 0.0000 C 0 0 0 0 0 0 -1.5000 0.4300 0.0000 C 0 0 0 0 0 0 -0.5000 0.4300 0.0000 C 0 0 0 0 0 0 0.0000 1.3000 0.0000 C 0 0 0 0 0 0 -0.5000 2.1700 0.0000 C 0 0 0 0 0 0 -1.5000 2.1700 0.0000 C 0 0 0 0 0 0 1.0000 1.3000 0.0000 N 0 0 0 0 0 0 1.5000 0.4300 0.0000 C 0 0 0 0 0 0 2.5000 0.4300 0.0000 N 0 0 0 0 0 0 3.0000 -0.4300 0.0000 N 0 0 0 0 0 0 4.0000 -0.4300 0.0000 C 0 0 0 0 0 0 4.5000 -1.3000 0.0000 C 0 0 0 0 0 0 4.0000 -2.1700 0.0000 O 0 0 0 0 0 0 3.0000 -2.1700 0.0000 C 0 0 0 0 0 0 2.5000 -1.3000 0.0000 C 0 0 0 0 0 0 1.0000 -0.4300 0.0000 S 0 0 0 0 0 0 -3.5000 2.1700 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 20 2 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 19 2 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (6298) ST031222 > (6298) C13H17N3O3S > (6298) 295.362396240234 > (6298) > (6298) 79 > (6298) B > (6298) 9 > (6298) MyriaScreenII > (6298) http://myriascreen.com/ > (6298) COC(c1ccc(cc1)NC(NN1CCOCC1)=S)=O > (6298) methyl 4-{[(morpholin-4-ylamino)thioxomethyl]amino}benzoate > (6298) 6 > (6298) 4 > (6298) 1 > (6298) -3.4723072052002 > (6298) 1.16573190689087 > (6298) 3 > (6298) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 0.0200 0.6200 0.0000 C 0 0 0 0 0 0 0.0200 -0.3900 0.0000 C 0 0 0 0 0 0 0.8800 -0.8900 0.0000 C 0 0 0 0 0 0 0.8800 -1.9000 0.0000 C 0 0 0 0 0 0 0.0200 -2.4000 0.0000 C 0 0 0 0 0 0 0.0200 -3.4000 0.0000 O 0 0 0 0 0 0 -0.8800 -3.9300 0.0000 C 0 0 0 0 0 0 -1.7300 -3.4100 0.0000 O 0 0 0 0 0 0 -0.9100 -4.9000 0.0000 C 0 0 0 0 0 0 -0.8500 -1.9000 0.0000 C 0 0 0 0 0 0 -0.8500 -0.8900 0.0000 C 0 0 0 0 0 0 1.0100 0.6200 0.0000 C 0 0 0 0 0 0 1.5200 -0.2400 0.0000 C 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 3.0200 0.6200 0.0000 C 0 0 0 0 0 0 4.0100 0.6200 0.0000 O 0 0 0 0 0 0 4.5300 -0.3000 0.0000 C 0 0 0 0 0 0 4.0100 -1.1300 0.0000 O 0 0 0 0 0 0 5.5000 -0.3200 0.0000 C 0 0 0 0 0 0 2.5200 1.4900 0.0000 C 0 0 0 0 0 0 1.5200 1.4900 0.0000 C 0 0 0 0 0 0 -0.9700 0.6200 0.0000 C 0 0 0 0 0 0 -1.4600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.4700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9600 0.6200 0.0000 C 0 0 0 0 0 0 -2.4500 1.4900 0.0000 C 0 0 0 0 0 0 -1.4600 1.4900 0.0000 C 0 0 0 0 0 0 0.0200 1.6300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 22 1 0 1 28 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 2 0 12 13 1 0 12 21 2 0 13 14 2 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 1 0 17 18 2 0 17 19 1 0 20 21 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (6299) ST031231 > (6299) C24H22O4 > (6299) 374.436279296875 > (6299) > (6299) 79 > (6299) C > (6299) 9 > (6299) MyriaScreenII > (6299) http://myriascreen.com/ > (6299) C(c1ccc(OC(=O)C)cc1)(c1ccc(OC(=O)C)cc1)(c1ccccc1)C > (6299) 4-[1-(4-acetyloxyphenyl)-1-phenylethyl]phenyl acetate > (6299) 4 > (6299) 3 > (6299) 2 > (6299) -5.84051036834717 > (6299) 6.78245258331299 > (6299) 4 > (6299) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 1.2600 -1.5900 0.0000 N 0 0 0 0 0 0 0.6800 -0.7800 0.0000 C 0 0 0 0 0 0 -0.2600 -1.1000 0.0000 C 0 0 0 0 0 0 -0.2600 -2.0900 0.0000 C 0 0 0 0 0 0 0.6800 -2.4100 0.0000 C 0 0 0 0 0 0 1.0200 -3.3600 0.0000 O 0 0 0 0 0 0 -1.1400 -2.5800 0.0000 C 0 0 0 0 0 0 -2.0100 -2.0900 0.0000 C 0 0 0 0 0 0 -2.0100 -1.1000 0.0000 C 0 0 0 0 0 0 -1.1400 -0.5900 0.0000 C 0 0 0 0 0 0 -2.8800 -0.5900 0.0000 O 0 0 0 0 0 0 -2.8800 0.3900 0.0000 C 0 0 0 0 0 0 -2.0100 0.9200 0.0000 C 0 0 0 0 0 0 -2.0100 1.9000 0.0000 C 0 0 0 0 0 0 -1.1000 2.3700 0.0000 N 0 0 0 0 0 0 -0.2600 1.8800 0.0000 O 0 0 0 0 0 0 -1.0700 3.3600 0.0000 O 0 0 0 0 0 0 -2.8800 2.3900 0.0000 C 0 0 0 0 0 0 -3.7600 1.9000 0.0000 C 0 0 0 0 0 0 -3.7600 0.9200 0.0000 C 0 0 0 0 0 0 1.0200 0.1900 0.0000 O 0 0 0 0 0 0 2.2800 -1.6100 0.0000 N 0 0 0 0 0 0 2.7700 -2.4600 0.0000 C 0 0 0 0 0 0 2.2800 -3.3300 0.0000 O 0 0 0 0 0 0 3.7600 -2.4600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 22 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 12 20 1 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 15 17 2 0 18 19 1 0 19 20 2 0 22 23 1 0 23 24 2 0 23 25 1 0 M CHG 2 15 1 16 -1 M END > (6300) ST031270 > (6300) C16H11N3O6 > (6300) 341.279968261719 > (6300) > (6300) 79 > (6300) D > (6300) 9 > (6300) MyriaScreenII > (6300) http://myriascreen.com/ > (6300) N1(C(c2cc(Oc3cc([N+]([O-])=O)ccc3)ccc2C1=O)=O)NC(=O)C > (6300) N-[5-(3-nitrophenoxy)-1,3-dioxobenzo[c]azolidin-2-yl]acetamide > (6300) 9 > (6300) 4 > (6300) 3 > (6300) -3.01165843009949 > (6300) -1.05195343494415 > (6300) 6 > (6300) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.2700 -0.7400 0.0000 N 0 0 0 0 0 0 -2.3900 -1.7600 0.0000 C 0 0 0 0 0 0 -3.3500 -1.9500 0.0000 C 0 0 0 0 0 0 -3.8700 -1.1000 0.0000 C 0 0 0 0 0 0 -3.1900 -0.3400 0.0000 C 0 0 0 0 0 0 -3.5100 0.6000 0.0000 O 0 0 0 0 0 0 -1.6100 -2.3300 0.0000 O 0 0 0 0 0 0 -1.4100 -0.2500 0.0000 C 0 0 0 0 0 0 -0.5200 -0.7600 0.0000 C 0 0 0 0 0 0 0.3700 -0.2500 0.0000 C 0 0 0 0 0 0 1.2100 -0.7600 0.0000 C 0 0 0 0 0 0 2.1000 -0.2200 0.0000 C 0 0 0 0 0 0 2.1000 0.7700 0.0000 N 0 0 0 0 0 0 2.9000 1.3600 0.0000 C 0 0 0 0 0 0 2.5700 2.3300 0.0000 C 0 0 0 0 0 0 1.5900 2.3100 0.0000 C 0 0 0 0 0 0 1.2900 1.3800 0.0000 C 0 0 0 0 0 0 0.3800 0.9900 0.0000 O 0 0 0 0 0 0 3.8700 1.1900 0.0000 O 0 0 0 0 0 0 1.2100 -1.7600 0.0000 C 0 0 0 0 0 0 0.3700 -2.2600 0.0000 C 0 0 0 0 0 0 -0.5100 -1.7600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 2 3 1 0 2 7 2 0 3 4 1 0 4 5 1 0 5 6 2 0 8 9 1 0 9 10 2 0 9 22 1 0 10 11 1 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 14 19 2 0 15 16 1 0 16 17 1 0 17 18 2 0 20 21 1 0 21 22 2 0 M END > (6301) ST031354 > (6301) C16H16N2O4 > (6301) 300.314117431641 > (6301) > (6301) 79 > (6301) E > (6301) 9 > (6301) MyriaScreenII > (6301) http://myriascreen.com/ > (6301) N1(C(CCC1=O)=O)Cc1cc(CN2C(CCC2=O)=O)ccc1 > (6301) 1-({3-[(2,5-dioxoazolidinyl)methyl]phenyl}methyl)azolidine-2,5-dione > (6301) 6 > (6301) 4 > (6301) 2 > (6301) -3.70651412010193 > (6301) 1.10224950313568 > (6301) 4 > (6301) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -0.5800 0.1700 0.0000 N 0 0 0 0 0 0 -1.0500 1.0300 0.0000 C 0 0 0 0 0 0 -2.0500 1.1900 0.0000 C 0 0 0 0 0 0 -2.7800 0.5100 0.0000 C 0 0 0 0 0 0 -2.7200 -0.4800 0.0000 C 0 0 0 0 0 0 -1.9100 -1.0500 0.0000 C 0 0 0 0 0 0 -0.9300 -0.7600 0.0000 C 0 0 0 0 0 0 -0.2700 -1.4900 0.0000 O 0 0 0 0 0 0 -2.0000 -2.0500 0.0000 C 0 0 0 0 0 0 -2.9000 -2.4600 0.0000 C 0 0 0 0 0 0 -3.7100 -1.8900 0.0000 C 0 0 0 0 0 0 -3.6200 -0.8900 0.0000 C 0 0 0 0 0 0 -3.7400 0.8100 0.0000 C 0 0 0 0 0 0 -3.9700 1.7900 0.0000 C 0 0 0 0 0 0 -3.2100 2.4600 0.0000 C 0 0 0 0 0 0 -2.2600 2.1600 0.0000 C 0 0 0 0 0 0 -0.4800 1.8600 0.0000 O 0 0 0 0 0 0 0.4300 0.1700 0.0000 C 0 0 0 0 0 0 0.9300 -0.6900 0.0000 C 0 0 0 0 0 0 1.9400 -0.6900 0.0000 C 0 0 0 0 0 0 2.4400 0.1700 0.0000 C 0 0 0 0 0 0 3.4400 0.1600 0.0000 C 0 0 0 0 0 0 3.9700 1.0000 0.0000 O 0 0 0 0 0 0 3.9600 -0.7000 0.0000 O 0 0 0 0 0 0 1.9400 1.0400 0.0000 C 0 0 0 0 0 0 0.9300 1.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 3 16 2 0 4 5 1 0 4 13 2 0 5 6 2 0 5 12 1 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 14 15 2 0 15 16 1 0 18 19 1 0 18 26 2 0 19 20 2 0 20 21 1 0 21 22 1 0 21 25 2 0 22 23 2 0 22 24 1 0 25 26 1 0 M END > (6302) ST031392 > (6302) C21H13NO4 > (6302) 343.338562011719 > (6302) > (6302) 79 > (6302) F > (6302) 9 > (6302) MyriaScreenII > (6302) http://myriascreen.com/ > (6302) n1(c(c2c(cccc2)c2c(c1=O)cccc2)=O)c1ccc(C(=O)O)cc1 > (6302) 4-(5,7-dioxodibenzo[c,e]azepin-6-yl)benzoic acid > (6302) 5 > (6302) 4 > (6302) 1 > (6302) -4.44235563278198 > (6302) 3.25004458427429 > (6302) 4 > (6302) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.3000 0.2000 0.0000 N 0 0 0 0 0 0 -0.6600 -0.7300 0.0000 C 0 0 0 0 0 0 -1.6200 -1.0300 0.0000 C 0 0 0 0 0 0 -2.4400 -0.4600 0.0000 C 0 0 0 0 0 0 -2.5300 0.5300 0.0000 C 0 0 0 0 0 0 -1.8000 1.2000 0.0000 C 0 0 0 0 0 0 -0.8000 1.0500 0.0000 C 0 0 0 0 0 0 -0.2200 1.8800 0.0000 O 0 0 0 0 0 0 -2.0200 2.1700 0.0000 C 0 0 0 0 0 0 -2.9800 2.4700 0.0000 C 0 0 0 0 0 0 -3.7000 1.7800 0.0000 C 0 0 0 0 0 0 -3.4700 0.8200 0.0000 C 0 0 0 0 0 0 -3.3500 -0.8900 0.0000 C 0 0 0 0 0 0 -3.4400 -1.8800 0.0000 C 0 0 0 0 0 0 -2.6100 -2.4700 0.0000 C 0 0 0 0 0 0 -1.7000 -2.0200 0.0000 C 0 0 0 0 0 0 0.0400 -1.4500 0.0000 O 0 0 0 0 0 0 0.6900 0.2000 0.0000 C 0 0 0 0 0 0 1.1900 -0.6600 0.0000 C 0 0 0 0 0 0 2.2000 -0.6600 0.0000 C 0 0 0 0 0 0 2.7000 0.2000 0.0000 C 0 0 0 0 0 0 2.1900 1.0800 0.0000 C 0 0 0 0 0 0 1.1900 1.0700 0.0000 C 0 0 0 0 0 0 3.7000 0.2000 0.0000 C 0 0 0 0 0 0 2.6900 -1.5200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 2 0 3 16 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 12 2 0 6 7 1 0 6 9 2 0 7 8 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 20 25 1 0 21 22 2 0 21 24 1 0 22 23 1 0 M END > (6303) ST031393 > (6303) C22H17NO2 > (6303) 327.382507324219 > (6303) > (6303) 79 > (6303) G > (6303) 9 > (6303) MyriaScreenII > (6303) http://myriascreen.com/ > (6303) n1(c(c2c(cccc2)c2c(c1=O)cccc2)=O)c1cc(C)c(cc1)C > (6303) 6-(3,4-dimethylphenyl)dibenzo[c,e]azepine-5,7-dione > (6303) 3 > (6303) 4 > (6303) 0 > (6303) -4.97530031204224 > (6303) 4.44566106796265 > (6303) 2 > (6303) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.0100 -0.8000 0.0000 N 0 0 0 0 0 0 -0.4800 0.0200 0.0000 C 0 0 0 0 0 0 0.4900 -0.2700 0.0000 C 0 0 0 0 0 0 0.4900 -1.2700 0.0000 C 0 0 0 0 0 0 -0.4400 -1.5900 0.0000 C 0 0 0 0 0 0 -0.6400 -2.6000 0.0000 O 0 0 0 0 0 0 1.3700 -1.7700 0.0000 C 0 0 0 0 0 0 2.2500 -1.3000 0.0000 C 0 0 0 0 0 0 2.2600 -0.3100 0.0000 C 0 0 0 0 0 0 3.1400 0.1600 0.0000 N 0 0 0 0 0 0 4.0400 -0.3000 0.0000 O 0 0 0 0 0 0 3.2500 1.1500 0.0000 O 0 0 0 0 0 0 1.3800 0.2200 0.0000 C 0 0 0 0 0 0 -0.8800 0.9300 0.0000 O 0 0 0 0 0 0 -2.0000 -0.7700 0.0000 C 0 0 0 0 0 0 -2.5100 0.0800 0.0000 C 0 0 0 0 0 0 -2.0000 0.9300 0.0000 O 0 0 0 0 0 0 -2.4800 1.7800 0.0000 C 0 0 0 0 0 0 -3.5300 1.7900 0.0000 O 0 0 0 0 0 0 -1.9800 2.6000 0.0000 C 0 0 0 0 0 0 -3.5200 0.0900 0.0000 C 0 0 0 0 0 0 -4.0400 -0.7700 0.0000 C 0 0 0 0 0 0 -3.5300 -1.6200 0.0000 C 0 0 0 0 0 0 -2.5200 -1.6200 0.0000 C 0 0 0 0 0 0 -4.0300 -2.4800 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 2 0 3 13 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 10 12 2 0 15 16 1 0 15 24 2 0 16 17 1 0 16 21 2 0 17 18 1 0 18 19 2 0 18 20 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 M CHG 2 10 1 11 -1 M END > (6304) ST031402 > (6304) C16H9ClN2O6 > (6304) 360.710052490234 > (6304) > (6304) 79 > (6304) H > (6304) 9 > (6304) MyriaScreenII > (6304) http://myriascreen.com/ > (6304) N1(C(c2cc([N+]([O-])=O)ccc2C1=O)=O)c1c(OC(=O)C)ccc(c1)Cl > (6304) 4-chloro-2-(5-nitro-1,3-dioxobenzo[c]azolin-2-yl)phenyl acetate > (6304) 8 > (6304) 4 > (6304) 2 > (6304) -3.73422384262085 > (6304) 0.941898822784424 > (6304) 6 > (6304) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.2300 -0.1400 0.0000 N 0 0 0 0 0 0 -0.3500 0.6700 0.0000 C 0 0 0 0 0 0 -1.3000 0.3600 0.0000 C 0 0 0 0 0 0 -1.3000 -0.6400 0.0000 C 0 0 0 0 0 0 -0.3500 -0.9200 0.0000 C 0 0 0 0 0 0 0.0000 -1.8900 0.0000 O 0 0 0 0 0 0 -2.1500 -1.1400 0.0000 C 0 0 0 0 0 0 -3.0200 -0.6400 0.0000 C 0 0 0 0 0 0 -3.0200 0.3600 0.0000 C 0 0 0 0 0 0 -2.1500 0.8600 0.0000 C 0 0 0 0 0 0 -3.9300 0.8900 0.0000 C 0 0 0 0 0 0 -4.7700 0.3900 0.0000 O 0 0 0 0 0 0 -3.9300 1.8900 0.0000 O 0 0 0 0 0 0 0.0000 1.6100 0.0000 O 0 0 0 0 0 0 1.2300 -0.0800 0.0000 C 0 0 0 0 0 0 1.6700 0.8100 0.0000 C 0 0 0 0 0 0 2.6700 0.8600 0.0000 C 0 0 0 0 0 0 3.2300 0.0400 0.0000 C 0 0 0 0 0 0 4.2200 0.0900 0.0000 C 0 0 0 0 0 0 4.6900 0.9700 0.0000 O 0 0 0 0 0 0 4.7700 -0.7600 0.0000 O 0 0 0 0 0 0 2.7700 -0.8600 0.0000 C 0 0 0 0 0 0 1.7700 -0.9100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 13 1 0 15 16 2 0 15 23 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 22 1 0 19 20 2 0 19 21 1 0 22 23 2 0 M END > (6305) ST031404 > (6305) C16H9NO6 > (6305) 311.250610351563 > (6305) > (6305) 79 > (6305) A > (6305) 10 > (6305) MyriaScreenII > (6305) http://myriascreen.com/ > (6305) N1(C(c2cc(C(=O)O)ccc2C1=O)=O)c1ccc(C(=O)O)cc1 > (6305) 2-(4-carboxyphenyl)-1,3-dioxobenzo[c]azoline-5-carboxylic acid > (6305) 7 > (6305) 4 > (6305) 3 > (6305) -3.25083208084106 > (6305) 0.710209012031555 > (6305) 6 > (6305) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.1400 -2.3900 0.0000 C 0 0 0 0 0 0 -3.0100 -1.8900 0.0000 C 0 0 0 0 0 0 -3.0100 -0.8900 0.0000 C 0 0 0 0 0 0 -2.1400 -0.3900 0.0000 C 0 0 0 0 0 0 -1.2800 -0.8900 0.0000 C 0 0 0 0 0 0 -1.2800 -1.8900 0.0000 C 0 0 0 0 0 0 -0.4100 -0.3900 0.0000 N 0 0 0 0 0 0 -0.3000 0.6000 0.0000 C 0 0 0 0 0 0 -1.1700 1.1000 0.0000 S 0 0 0 0 0 0 0.6700 0.8100 0.0000 S 0 0 0 0 0 0 1.1700 -0.0600 0.0000 C 0 0 0 0 0 0 0.5000 -0.8000 0.0000 C 0 0 0 0 0 0 0.5000 -1.8000 0.0000 O 0 0 0 0 0 0 2.1700 -0.0600 0.0000 C 0 0 0 0 0 0 2.6700 0.8100 0.0000 C 0 0 0 0 0 0 2.2700 1.7200 0.0000 C 0 0 0 0 0 0 3.0100 2.3900 0.0000 C 0 0 0 0 0 0 3.8700 1.8900 0.0000 C 0 0 0 0 0 0 3.6700 0.9200 0.0000 S 0 0 0 0 0 0 -3.8700 -0.3900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 20 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 12 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 14 2 0 12 13 2 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (6306) ST031658 > (6306) C15H11NOS3 > (6306) 317.456481933594 > (6306) > (6306) 79 > (6306) B > (6306) 10 > (6306) MyriaScreenII > (6306) http://myriascreen.com/ > (6306) c1cc(cc(c1)N1C(SC(/C1=O)=C\c1cccs1)=S)C > (6306) 3-(3-methylphenyl)-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-4-one > (6306) 2 > (6306) 4 > (6306) 1 > (6306) -4.60566711425781 > (6306) 3.85093092918396 > (6306) 1 > (6306) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.2500 0.8000 0.0000 C 0 0 0 0 0 0 -2.7500 1.6700 0.0000 C 0 0 0 0 0 0 -2.2500 2.5300 0.0000 C 0 0 0 0 0 0 -1.2500 2.5300 0.0000 C 0 0 0 0 0 0 -0.7500 1.6700 0.0000 C 0 0 0 0 0 0 -1.2500 0.8000 0.0000 C 0 0 0 0 0 0 0.2500 1.6700 0.0000 N 0 0 0 0 0 0 0.7500 0.8000 0.0000 C 0 0 0 0 0 0 1.7500 0.8000 0.0000 C 0 0 0 0 0 0 2.2500 -0.0700 0.0000 N 0 0 0 0 0 0 3.2500 -0.0700 0.0000 C 0 0 0 0 0 0 3.7500 -0.9300 0.0000 C 0 0 0 0 0 0 3.2500 -1.8000 0.0000 C 0 0 0 0 0 0 2.2500 -1.8000 0.0000 C 0 0 0 0 0 0 1.7500 -0.9300 0.0000 C 0 0 0 0 0 0 1.7500 -2.6700 0.0000 C 0 0 0 0 0 0 4.7500 -0.9300 0.0000 C 0 0 0 0 0 0 0.2500 -0.0700 0.0000 O 0 0 0 0 0 0 -3.7500 1.6700 0.0000 S 0 0 0 0 0 0 -3.7500 0.6700 0.0000 O 0 0 0 0 0 0 -3.7500 2.6700 0.0000 O 0 0 0 0 0 0 -4.7500 1.6700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 19 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 14 16 1 0 19 20 2 0 19 21 2 0 19 22 1 0 M END > (6307) ST031663 > (6307) C15H23N3O3S > (6307) 325.432037353516 > (6307) > (6307) 79 > (6307) C > (6307) 10 > (6307) MyriaScreenII > (6307) http://myriascreen.com/ > (6307) c1c(ccc(c1)NC(CN1CC(CC(C1)C)C)=O)S(N)(=O)=O > (6307) 2-(3,5-dimethylpiperidyl)-N-(4-sulfamoylphenyl)acetamide > (6307) 6 > (6307) 4 > (6307) 1 > (6307) -3.65563249588013 > (6307) 1.35957515239716 > (6307) 3 > (6307) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.5000 1.6700 0.0000 C 0 0 0 0 0 0 -3.0000 2.5300 0.0000 C 0 0 0 0 0 0 -2.5000 3.4000 0.0000 C 0 0 0 0 0 0 -1.5000 3.4000 0.0000 C 0 0 0 0 0 0 -1.0000 2.5300 0.0000 C 0 0 0 0 0 0 -1.5000 1.6700 0.0000 C 0 0 0 0 0 0 0.0000 2.5300 0.0000 N 0 0 0 0 0 0 0.5000 1.6600 0.0000 C 0 0 0 0 0 0 1.5000 1.6600 0.0000 C 0 0 0 0 0 0 2.0000 0.8000 0.0000 N 0 0 0 0 0 0 3.0000 0.8000 0.0000 C 0 0 0 0 0 0 3.5000 -0.0700 0.0000 C 0 0 0 0 0 0 3.0000 -0.9300 0.0000 N 0 0 0 0 0 0 2.0000 -0.9300 0.0000 C 0 0 0 0 0 0 1.5000 -0.0700 0.0000 C 0 0 0 0 0 0 3.5000 -1.8000 0.0000 C 0 0 0 0 0 0 3.0000 -2.6700 0.0000 C 0 0 0 0 0 0 3.5000 -3.5300 0.0000 C 0 0 0 0 0 0 4.5000 -3.5300 0.0000 C 0 0 0 0 0 0 5.0000 -2.6700 0.0000 C 0 0 0 0 0 0 4.5000 -1.8000 0.0000 C 0 0 0 0 0 0 0.0000 0.8000 0.0000 O 0 0 0 0 0 0 -4.0000 2.5300 0.0000 S 0 0 0 0 0 0 -5.0000 2.5300 0.0000 N 0 0 0 0 0 0 -4.0000 3.5300 0.0000 O 0 0 0 0 0 0 -4.0000 1.5300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 23 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 22 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 23 24 1 0 23 25 2 0 23 26 2 0 M END > (6308) ST031665 > (6308) C18H22N4O3S > (6308) 374.463836669922 > (6308) > (6308) 79 > (6308) D > (6308) 10 > (6308) MyriaScreenII > (6308) http://myriascreen.com/ > (6308) c1c(ccc(c1)NC(CN1CCN(CC1)c1ccccc1)=O)S(N)(=O)=O > (6308) 2-(4-phenylpiperazinyl)-N-(4-sulfamoylphenyl)acetamide > (6308) 7 > (6308) 4 > (6308) 1 > (6308) -3.84808087348938 > (6308) 1.13184702396393 > (6308) 3 > (6308) 3 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.5000 1.6700 0.0000 C 0 0 0 0 0 0 -3.0000 2.5300 0.0000 C 0 0 0 0 0 0 -2.5000 3.4000 0.0000 C 0 0 0 0 0 0 -1.5000 3.4000 0.0000 C 0 0 0 0 0 0 -1.0000 2.5300 0.0000 C 0 0 0 0 0 0 -1.5000 1.6700 0.0000 C 0 0 0 0 0 0 0.0000 2.5300 0.0000 N 0 0 0 0 0 0 0.5000 1.6600 0.0000 C 0 0 0 0 0 0 1.5000 1.6600 0.0000 C 0 0 0 0 0 0 2.0000 0.8000 0.0000 N 0 0 0 0 0 0 3.0000 0.8000 0.0000 C 0 0 0 0 0 0 3.5000 -0.0700 0.0000 C 0 0 0 0 0 0 3.0000 -0.9300 0.0000 N 0 0 0 0 0 0 2.0000 -0.9300 0.0000 C 0 0 0 0 0 0 1.5000 -0.0700 0.0000 C 0 0 0 0 0 0 3.5000 -1.8000 0.0000 C 0 0 0 0 0 0 3.0000 -2.6700 0.0000 C 0 0 0 0 0 0 3.5000 -3.5300 0.0000 C 0 0 0 0 0 0 4.5000 -3.5300 0.0000 C 0 0 0 0 0 0 5.0000 -2.6700 0.0000 C 0 0 0 0 0 0 4.5000 -1.8000 0.0000 C 0 0 0 0 0 0 5.0000 -0.9300 0.0000 F 0 0 0 0 0 0 0.0000 0.8000 0.0000 O 0 0 0 0 0 0 -4.0000 2.5300 0.0000 S 0 0 0 0 0 0 -5.0000 2.5300 0.0000 N 0 0 0 0 0 0 -4.0000 3.5300 0.0000 O 0 0 0 0 0 0 -4.0000 1.5300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 24 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 23 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 24 25 1 0 24 26 2 0 24 27 2 0 M END > (6309) ST031666 > (6309) C18H21FN4O3S > (6309) 392.454315185547 > (6309) > (6309) 79 > (6309) E > (6309) 10 > (6309) MyriaScreenII > (6309) http://myriascreen.com/ > (6309) c1c(ccc(c1)NC(CN1CCN(CC1)c1c(cccc1)F)=O)S(N)(=O)=O > (6309) 2-[4-(2-fluorophenyl)piperazinyl]-N-(4-sulfamoylphenyl)acetamide > (6309) 7 > (6309) 4 > (6309) 1 > (6309) -3.86038517951965 > (6309) 1.16390442848206 > (6309) 3 > (6309) 3 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -3.4300 1.6700 0.0000 C 0 0 0 0 0 0 -3.9300 2.5300 0.0000 C 0 0 0 0 0 0 -3.4300 3.4000 0.0000 C 0 0 0 0 0 0 -2.4300 3.4000 0.0000 C 0 0 0 0 0 0 -1.9300 2.5300 0.0000 C 0 0 0 0 0 0 -2.4300 1.6700 0.0000 C 0 0 0 0 0 0 -0.9300 2.5300 0.0000 N 0 0 0 0 0 0 -0.4300 1.6700 0.0000 C 0 0 0 0 0 0 0.5700 1.6700 0.0000 C 0 0 0 0 0 0 1.0700 0.8000 0.0000 N 0 0 0 0 0 0 2.0700 0.8000 0.0000 C 0 0 0 0 0 0 2.5700 -0.0700 0.0000 C 0 0 0 0 0 0 2.0700 -0.9300 0.0000 N 0 0 0 0 0 0 1.0700 -0.9300 0.0000 C 0 0 0 0 0 0 0.5700 -0.0700 0.0000 C 0 0 0 0 0 0 2.5700 -1.8000 0.0000 C 0 0 0 0 0 0 2.0700 -2.6700 0.0000 C 0 0 0 0 0 0 2.5700 -3.5300 0.0000 C 0 0 0 0 0 0 3.5700 -3.5300 0.0000 C 0 0 0 0 0 0 4.0700 -2.6700 0.0000 C 0 0 0 0 0 0 5.0700 -2.6700 0.0000 C 0 0 0 0 0 0 5.5700 -1.8000 0.0000 F 0 0 0 0 0 0 5.5700 -3.5300 0.0000 F 0 0 0 0 0 0 5.9300 -3.1700 0.0000 F 0 0 0 0 0 0 3.5700 -1.8000 0.0000 C 0 0 0 0 0 0 -0.9300 0.8000 0.0000 O 0 0 0 0 0 0 -4.9300 2.5300 0.0000 S 0 0 0 0 0 0 -5.9300 2.5300 0.0000 N 0 0 0 0 0 0 -4.9300 3.5300 0.0000 O 0 0 0 0 0 0 -4.9300 1.5300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 27 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 26 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 2 0 16 25 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 1 0 21 23 1 0 21 24 1 0 27 28 1 0 27 29 2 0 27 30 2 0 M END > (6310) ST031670 > (6310) C19H21F3N4O3S > (6310) 442.462097167969 > (6310) > (6310) 79 > (6310) F > (6310) 10 > (6310) MyriaScreenII > (6310) http://myriascreen.com/ > (6310) c1c(ccc(c1)NC(CN1CCN(CC1)c1cc(ccc1)C(F)(F)F)=O)S(N)(=O)=O > (6310) N-(4-sulfamoylphenyl)-2-{4-[3-(trifluoromethyl)phenyl]piperazinyl}acetamide > (6310) 7 > (6310) 4 > (6310) 1 > (6310) -4.13776397705078 > (6310) 1.7733941078186 > (6310) 3 > (6310) 3 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -3.2500 1.2300 0.0000 C 0 0 0 0 0 0 -3.7500 2.1000 0.0000 C 0 0 0 0 0 0 -3.2500 2.9600 0.0000 C 0 0 0 0 0 0 -2.2500 2.9600 0.0000 C 0 0 0 0 0 0 -1.7500 2.1000 0.0000 C 0 0 0 0 0 0 -2.2500 1.2300 0.0000 C 0 0 0 0 0 0 -0.7500 2.1000 0.0000 N 0 0 0 0 0 0 -0.2500 1.2300 0.0000 C 0 0 0 0 0 0 0.7500 1.2300 0.0000 C 0 0 0 0 0 0 1.2500 0.3700 0.0000 N 0 0 0 0 0 0 2.2500 0.3700 0.0000 C 0 0 0 0 0 0 2.7500 -0.5000 0.0000 C 0 0 0 0 0 0 2.2500 -1.3700 0.0000 C 0 0 0 0 0 0 2.7500 -2.2300 0.0000 C 0 0 0 0 0 0 3.7500 -2.2300 0.0000 C 0 0 0 0 0 0 4.2500 -3.1000 0.0000 C 0 0 0 0 0 0 5.2500 -3.1000 0.0000 C 0 0 0 0 0 0 5.7500 -2.2300 0.0000 C 0 0 0 0 0 0 5.2500 -1.3700 0.0000 C 0 0 0 0 0 0 4.2500 -1.3700 0.0000 C 0 0 0 0 0 0 1.2500 -1.3700 0.0000 C 0 0 0 0 0 0 0.7500 -0.5000 0.0000 C 0 0 0 0 0 0 -0.7500 0.3700 0.0000 O 0 0 0 0 0 0 -4.7500 2.1000 0.0000 S 0 0 0 0 0 0 -4.7500 1.1000 0.0000 O 0 0 0 0 0 0 -4.7500 3.1000 0.0000 O 0 0 0 0 0 0 -5.7500 2.1000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 24 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 23 2 0 9 10 1 0 10 11 1 0 10 22 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 21 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 1 0 24 25 2 0 24 26 2 0 24 27 1 0 M END > (6311) ST031671 > (6311) C20H25N3O3S > (6311) 387.5029296875 > (6311) > (6311) 79 > (6311) G > (6311) 10 > (6311) MyriaScreenII > (6311) http://myriascreen.com/ > (6311) c1c(ccc(c1)NC(CN1CCC(CC1)Cc1ccccc1)=O)S(N)(=O)=O > (6311) 2-[4-benzylpiperidyl]-N-(4-sulfamoylphenyl)acetamide > (6311) 6 > (6311) 4 > (6311) 2 > (6311) -4.44436931610107 > (6311) 2.84965634346008 > (6311) 3 > (6311) 3 $$$$ 12131116032D http://www.chemnavigator.com 27 28 0 0 0 0 0 0 0 0999 V2000 -0.5600 -1.2800 0.0000 S 0 0 0 0 0 0 -1.5200 -1.2700 0.0000 C 0 0 0 0 0 0 -2.0100 -0.4200 0.0000 C 0 0 0 0 0 0 -1.5000 0.4500 0.0000 N 0 0 0 0 0 0 -0.4900 0.4500 0.0000 O 0 0 0 0 0 0 -2.0000 1.3300 0.0000 O 0 0 0 0 0 0 -2.9900 -0.4200 0.0000 C 0 0 0 0 0 0 -3.4800 -1.2700 0.0000 C 0 0 0 0 0 0 -2.9900 -2.1200 0.0000 C 0 0 0 0 0 0 -2.0100 -2.1200 0.0000 C 0 0 0 0 0 0 0.4500 -1.3000 0.0000 N 0 0 0 0 0 0 0.9600 -0.4200 0.0000 C 0 0 0 0 0 0 1.9800 -0.4300 0.0000 C 0 0 0 0 0 0 2.4700 -1.3100 0.0000 C 0 0 0 0 0 0 3.4800 -1.3200 0.0000 O 0 0 0 0 0 0 1.9600 -2.1800 0.0000 O 0 0 0 0 0 0 2.4500 -3.0700 0.0000 C 0 0 0 0 0 0 2.4900 0.4400 0.0000 C 0 0 0 0 0 0 2.0000 1.3100 0.0000 C 0 0 0 0 0 0 0.9900 1.3300 0.0000 C 0 0 0 0 0 0 0.4900 2.2000 0.0000 C 0 0 0 0 0 0 -0.5100 2.2100 0.0000 O 0 0 0 0 0 0 1.0200 3.0700 0.0000 O 0 0 0 0 0 0 2.0300 3.0500 0.0000 C 0 0 0 0 0 0 0.4700 0.4600 0.0000 C 0 0 0 0 0 0 -0.5600 -2.2500 0.0000 O 0 0 0 0 0 0 -0.5600 -0.2900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 26 2 0 1 27 2 0 2 3 2 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 25 2 0 13 14 1 0 13 18 2 0 14 15 2 0 14 16 1 0 16 17 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 25 1 0 21 22 2 0 21 23 1 0 23 24 1 0 M CHG 2 4 1 5 -1 M END > (6312) ST031810 > (6312) C16H14N2O8S > (6312) 394.361846923828 > (6312) > (6312) 79 > (6312) H > (6312) 10 > (6312) MyriaScreenII > (6312) http://myriascreen.com/ > (6312) S(c1c([N+]([O-])=O)cccc1)(Nc1c(C(=O)OC)ccc(C(=O)OC)c1)(=O)=O > (6312) methyl 4-(methoxycarbonyl)-3-{[(2-nitrophenyl)sulfonyl]amino}benzoate > (6312) 10 > (6312) 4 > (6312) 5 > (6312) -4.52263832092285 > (6312) 3.36917853355408 > (6312) 8 > (6312) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -1.5700 -1.2500 0.0000 S 0 0 0 0 0 0 -2.5400 -1.2400 0.0000 C 0 0 0 0 0 0 -3.0500 -2.0800 0.0000 C 0 0 0 0 0 0 -2.5600 -2.9600 0.0000 N 0 0 0 0 0 0 -1.5400 -2.9800 0.0000 O 0 0 0 0 0 0 -3.0800 -3.8300 0.0000 O 0 0 0 0 0 0 -4.0200 -2.0600 0.0000 C 0 0 0 0 0 0 -4.5000 -1.1900 0.0000 C 0 0 0 0 0 0 -3.9900 -0.3600 0.0000 C 0 0 0 0 0 0 -3.0100 -0.3800 0.0000 C 0 0 0 0 0 0 -0.5600 -1.2500 0.0000 N 0 0 0 0 0 0 -0.0500 -0.3900 0.0000 C 0 0 0 0 0 0 -0.5400 0.4900 0.0000 C 0 0 0 0 0 0 -0.0300 1.3700 0.0000 C 0 0 0 0 0 0 0.9800 1.3500 0.0000 C 0 0 0 0 0 0 1.5000 2.2100 0.0000 O 0 0 0 0 0 0 2.5200 2.2000 0.0000 C 0 0 0 0 0 0 3.0000 1.3200 0.0000 C 0 0 0 0 0 0 2.4800 0.4600 0.0000 C 0 0 0 0 0 0 2.9700 -0.4300 0.0000 C 0 0 0 0 0 0 3.9800 -0.4400 0.0000 C 0 0 0 0 0 0 4.5000 0.4300 0.0000 C 0 0 0 0 0 0 4.0100 1.3100 0.0000 C 0 0 0 0 0 0 1.4800 0.4700 0.0000 C 0 0 0 0 0 0 0.9600 -0.4000 0.0000 C 0 0 0 0 0 0 -1.5700 -2.2100 0.0000 O 0 0 0 0 0 0 -1.5700 -0.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 26 2 0 1 27 2 0 2 3 2 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 2 0 12 25 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 24 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 25 2 0 M CHG 2 4 1 5 -1 M END > (6313) ST031811 > (6313) C19H16N2O5S > (6313) 384.412506103516 > (6313) > (6313) 79 > (6313) A > (6313) 11 > (6313) MyriaScreenII > (6313) http://myriascreen.com/ > (6313) S(c1c([N+]([O-])=O)cccc1)(Nc1ccc(OCc2ccccc2)cc1)(=O)=O > (6313) [(2-nitrophenyl)sulfonyl][4-(phenylmethoxy)phenyl]amine > (6313) 7 > (6313) 4 > (6313) 2 > (6313) -5.10636568069458 > (6313) 4.977210521698 > (6313) 5 > (6313) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 2.4000 1.6800 0.0000 C 0 0 0 0 0 0 1.6700 0.9900 0.0000 S 0 0 0 0 0 0 2.0900 0.0900 0.0000 C 0 0 0 0 0 0 1.5800 -0.7800 0.0000 N 0 0 0 0 0 0 0.5800 -0.7900 0.0000 C 0 0 0 0 0 0 0.0800 -1.6800 0.0000 C 0 0 0 0 0 0 -0.9100 -1.7800 0.0000 C 0 0 0 0 0 0 -1.1100 -2.7700 0.0000 N 0 0 0 0 0 0 -0.2400 -3.2600 0.0000 O 0 0 0 0 0 0 0.4900 -2.6100 0.0000 C 0 0 0 0 0 0 1.4700 -2.8400 0.0000 C 0 0 0 0 0 0 -1.6000 -1.0800 0.0000 C 0 0 0 0 0 0 -2.5600 -1.3400 0.0000 C 0 0 0 0 0 0 -2.8400 -2.3000 0.0000 Cl 0 0 0 0 0 0 -3.2700 -0.6400 0.0000 C 0 0 0 0 0 0 -3.0200 0.3300 0.0000 C 0 0 0 0 0 0 -2.0400 0.5900 0.0000 C 0 0 0 0 0 0 -1.3300 -0.1100 0.0000 C 0 0 0 0 0 0 0.0700 0.0700 0.0000 O 0 0 0 0 0 0 3.0900 0.2100 0.0000 N 0 0 0 0 0 0 3.2700 1.1800 0.0000 C 0 0 0 0 0 0 2.2900 2.6800 0.0000 N 0 0 0 0 0 0 3.0900 3.2600 0.0000 O 0 0 0 0 0 0 1.3800 3.0600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 21 2 0 1 22 1 0 2 3 1 0 3 4 1 0 3 20 2 0 4 5 1 0 5 6 1 0 5 19 2 0 6 7 1 0 6 10 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 12 18 2 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 20 21 1 0 22 23 1 0 22 24 2 0 M CHG 2 22 1 23 -1 M END > (6314) ST031825 > (6314) C14H9ClN4O4S > (6314) 364.768707275391 > (6314) > (6314) 79 > (6314) B > (6314) 11 > (6314) MyriaScreenII > (6314) http://myriascreen.com/ > (6314) c1(sc(NC(c2c(noc2C)c2c(Cl)cccc2)=O)nc1)[N+]([O-])=O > (6314) [3-(2-chlorophenyl)-5-methylisoxazol-4-yl]-N-(5-nitro(1,3-thiazol-2-yl))carbox amide > (6314) 8 > (6314) 4 > (6314) 2 > (6314) -4.17730855941772 > (6314) 2.75810050964355 > (6314) 4 > (6314) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -0.0100 -0.8100 0.0000 S 0 0 0 0 0 0 -1.0000 -0.8100 0.0000 N 0 0 0 0 0 0 -1.8700 -0.2800 0.0000 C 0 0 0 0 0 0 -2.7500 -0.7700 0.0000 C 0 0 0 0 0 0 -3.6100 -0.2800 0.0000 C 0 0 0 0 0 0 -3.6100 0.7000 0.0000 C 0 0 0 0 0 0 -4.4800 1.2300 0.0000 N 0 0 0 0 0 0 -4.4600 2.2500 0.0000 O 0 0 0 0 0 0 -5.3600 0.7400 0.0000 O 0 0 0 0 0 0 -2.7500 1.2000 0.0000 C 0 0 0 0 0 0 -1.8700 0.7000 0.0000 C 0 0 0 0 0 0 -2.7500 -1.7600 0.0000 O 0 0 0 0 0 0 -3.6100 -2.2500 0.0000 C 0 0 0 0 0 0 1.0300 -0.3000 0.0000 C 0 0 0 0 0 0 1.0300 0.6900 0.0000 C 0 0 0 0 0 0 1.8900 1.2000 0.0000 C 0 0 0 0 0 0 2.7600 0.6900 0.0000 C 0 0 0 0 0 0 3.6200 1.2000 0.0000 N 0 0 0 0 0 0 4.4300 0.7200 0.0000 C 0 0 0 0 0 0 5.3600 1.2400 0.0000 O 0 0 0 0 0 0 4.4600 -0.2100 0.0000 C 0 0 0 0 0 0 2.7600 -0.3000 0.0000 C 0 0 0 0 0 0 1.8900 -0.8100 0.0000 C 0 0 0 0 0 0 0.1200 0.1900 0.0000 O 0 0 0 0 0 0 0.7400 -1.3400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 24 2 0 1 25 2 0 2 3 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 12 1 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 7 9 2 0 10 11 2 0 12 13 1 0 14 15 1 0 14 23 2 0 15 16 2 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 1 0 19 20 2 0 19 21 1 0 22 23 1 0 M CHG 2 7 1 8 -1 M END > (6315) ST031845 > (6315) C15H15N3O6S > (6315) 365.366729736328 > (6315) > (6315) 79 > (6315) C > (6315) 11 > (6315) MyriaScreenII > (6315) http://myriascreen.com/ > (6315) S(Nc1c(cc([N+]([O-])=O)cc1)OC)(c1ccc(NC(=O)C)cc1)(=O)=O > (6315) N-(4-{[(2-methoxy-4-nitrophenyl)amino]sulfonyl}phenyl)acetamide > (6315) 9 > (6315) 4 > (6315) 1 > (6315) -3.86738777160645 > (6315) 1.66749238967896 > (6315) 6 > (6315) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 1.8100 -0.3100 0.0000 N 0 0 0 0 0 0 2.4000 -1.0900 0.0000 C 0 0 0 0 0 0 3.3400 -0.8000 0.0000 C 0 0 0 0 0 0 3.3400 0.2100 0.0000 C 0 0 0 0 0 0 2.4000 0.5200 0.0000 C 0 0 0 0 0 0 2.0400 1.4600 0.0000 O 0 0 0 0 0 0 4.2100 0.7100 0.0000 C 0 0 0 0 0 0 5.0700 0.2100 0.0000 C 0 0 0 0 0 0 5.0700 -0.7600 0.0000 C 0 0 0 0 0 0 4.2100 -1.2900 0.0000 C 0 0 0 0 0 0 2.0400 -2.0600 0.0000 O 0 0 0 0 0 0 0.8100 -0.3500 0.0000 C 0 0 0 0 0 0 0.3000 0.5200 0.0000 C 0 0 0 0 0 0 -0.7000 0.5200 0.0000 N 0 0 0 0 0 0 -1.6500 0.1500 0.0000 C 0 0 0 0 0 0 -2.4000 0.7900 0.0000 C 0 0 0 0 0 0 -3.3400 0.4500 0.0000 C 0 0 0 0 0 0 -4.1500 1.0800 0.0000 N 0 0 0 0 0 0 -3.9700 2.0600 0.0000 O 0 0 0 0 0 0 -5.0700 0.7100 0.0000 O 0 0 0 0 0 0 -3.5200 -0.5300 0.0000 C 0 0 0 0 0 0 -2.7500 -1.1700 0.0000 C 0 0 0 0 0 0 -1.8200 -0.8300 0.0000 C 0 0 0 0 0 0 -4.5000 -0.8600 0.0000 Cl 0 0 0 0 0 0 0.8700 1.3100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 13 14 1 0 13 25 2 0 14 15 1 0 15 16 1 0 15 23 2 0 16 17 2 0 17 18 1 0 17 21 1 0 18 19 1 0 18 20 2 0 21 22 2 0 21 24 1 0 22 23 1 0 M CHG 2 18 1 19 -1 M END > (6316) ST031846 > (6316) C16H10ClN3O5 > (6316) 359.725311279297 > (6316) > (6316) 79 > (6316) D > (6316) 11 > (6316) MyriaScreenII > (6316) http://myriascreen.com/ > (6316) N1(C(c2ccccc2C1=O)=O)CC(Nc1cc([N+]([O-])=O)c(cc1)Cl)=O > (6316) 2-(1,3-dioxobenzo[c]azolidin-2-yl)-N-(4-chloro-3-nitrophenyl)acetamide > (6316) 8 > (6316) 4 > (6316) 1 > (6316) -3.47523975372314 > (6316) 0.312121242284775 > (6316) 5 > (6316) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 2.0700 -1.2800 0.0000 S 0 0 0 0 0 0 3.0500 -1.0300 0.0000 N 0 0 0 0 0 0 3.7600 -1.7600 0.0000 C 0 0 0 0 0 0 3.7000 -2.7400 0.0000 N 0 0 0 0 0 0 4.6400 -3.1100 0.0000 C 0 0 0 0 0 0 5.2500 -2.3500 0.0000 C 0 0 0 0 0 0 4.7300 -1.5200 0.0000 S 0 0 0 0 0 0 1.0900 -1.5200 0.0000 C 0 0 0 0 0 0 0.8300 -2.4800 0.0000 C 0 0 0 0 0 0 -0.1500 -2.7300 0.0000 C 0 0 0 0 0 0 -0.8500 -2.0300 0.0000 C 0 0 0 0 0 0 -1.8000 -2.2900 0.0000 N 0 0 0 0 0 0 -2.5100 -1.5800 0.0000 C 0 0 0 0 0 0 -2.2700 -0.5900 0.0000 C 0 0 0 0 0 0 -2.9700 0.1100 0.0000 C 0 0 0 0 0 0 -2.7000 1.0700 0.0000 C 0 0 0 0 0 0 -3.4000 1.7700 0.0000 N 0 0 0 0 0 0 -3.1400 2.7300 0.0000 O 0 0 0 0 0 0 -4.3700 1.5200 0.0000 O 0 0 0 0 0 0 -1.7400 1.3300 0.0000 C 0 0 0 0 0 0 -1.0400 0.6100 0.0000 C 0 0 0 0 0 0 -1.3000 -0.3700 0.0000 C 0 0 0 0 0 0 -3.4800 -1.8400 0.0000 O 0 0 0 0 0 0 -0.5900 -1.0700 0.0000 C 0 0 0 0 0 0 0.3900 -0.8100 0.0000 C 0 0 0 0 0 0 1.8300 -0.3000 0.0000 O 0 0 0 0 0 0 2.3200 -2.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 26 2 0 1 27 2 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 2 0 8 25 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 24 1 0 12 13 1 0 13 14 1 0 13 23 2 0 14 15 1 0 14 22 2 0 15 16 2 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 2 0 20 21 2 0 21 22 1 0 24 25 2 0 M CHG 2 17 1 18 -1 M END > (6317) ST031902 > (6317) C16H12N4O5S2 > (6317) 404.42724609375 > (6317) > (6317) 79 > (6317) E > (6317) 11 > (6317) MyriaScreenII > (6317) http://myriascreen.com/ > (6317) S(Nc1nccs1)(c1ccc(NC(c2cc([N+]([O-])=O)ccc2)=O)cc1)(=O)=O > (6317) (3-nitrophenyl)-N-{4-[(1,3-thiazol-2-ylamino)sulfonyl]phenyl}carboxamide > (6317) 9 > (6317) 4 > (6317) 1 > (6317) -4.23871803283691 > (6317) 2.41177487373352 > (6317) 5 > (6317) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.8000 -0.2300 0.0000 S 0 0 0 0 0 0 -3.7900 -0.1700 0.0000 N 0 0 0 0 0 0 -4.2400 0.7200 0.0000 C 0 0 0 0 0 0 -5.2600 0.7800 0.0000 C 0 0 0 0 0 0 -5.8000 -0.0400 0.0000 O 0 0 0 0 0 0 -5.3600 -0.9200 0.0000 C 0 0 0 0 0 0 -4.3500 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7900 -0.2800 0.0000 C 0 0 0 0 0 0 -1.3500 -1.1700 0.0000 C 0 0 0 0 0 0 -0.3300 -1.2500 0.0000 C 0 0 0 0 0 0 0.2000 -0.3800 0.0000 C 0 0 0 0 0 0 1.2200 -0.4500 0.0000 N 0 0 0 0 0 0 1.7800 0.3600 0.0000 C 0 0 0 0 0 0 2.7700 0.2800 0.0000 C 0 0 0 0 0 0 3.3200 1.1500 0.0000 C 0 0 0 0 0 0 4.3300 1.0800 0.0000 C 0 0 0 0 0 0 4.7900 0.1900 0.0000 C 0 0 0 0 0 0 4.2300 -0.6200 0.0000 C 0 0 0 0 0 0 3.2300 -0.5800 0.0000 C 0 0 0 0 0 0 5.8000 0.1300 0.0000 Cl 0 0 0 0 0 0 1.3400 1.2500 0.0000 O 0 0 0 0 0 0 -0.2200 0.4700 0.0000 C 0 0 0 0 0 0 -1.2500 0.5300 0.0000 C 0 0 0 0 0 0 -2.8500 -1.2300 0.0000 O 0 0 0 0 0 0 -2.7400 0.7700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 24 2 0 1 25 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 8 23 2 0 9 10 2 0 10 11 1 0 11 12 1 0 11 22 2 0 12 13 1 0 13 14 1 0 13 21 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 22 23 1 0 M END > (6318) ST031913 > (6318) C17H17ClN2O4S > (6318) 380.851745605469 > (6318) > (6318) 79 > (6318) F > (6318) 11 > (6318) MyriaScreenII > (6318) http://myriascreen.com/ > (6318) S(N1CCOCC1)(c1ccc(NC(c2ccc(cc2)Cl)=O)cc1)(=O)=O > (6318) (4-chlorophenyl)-N-[4-(morpholin-4-ylsulfonyl)phenyl]carboxamide > (6318) 6 > (6318) 4 > (6318) 0 > (6318) -4.28047466278076 > (6318) 2.37916779518127 > (6318) 4 > (6318) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.8900 0.0100 0.0000 C 0 0 0 0 0 0 -1.0200 0.4700 0.0000 N 0 0 0 0 0 0 -0.1600 -0.0500 0.0000 C 0 0 0 0 0 0 0.7200 0.4200 0.0000 C 0 0 0 0 0 0 1.5700 -0.1100 0.0000 S 0 0 0 0 0 0 2.4400 0.3600 0.0000 C 0 0 0 0 0 0 3.2700 -0.1800 0.0000 N 0 0 0 0 0 0 4.1800 0.2800 0.0000 C 0 0 0 0 0 0 5.0200 -0.2500 0.0000 C 0 0 0 0 0 0 4.2500 1.2600 0.0000 C 0 0 0 0 0 0 3.3900 1.8100 0.0000 C 0 0 0 0 0 0 3.4300 2.8300 0.0000 C 0 0 0 0 0 0 2.5000 1.3700 0.0000 N 0 0 0 0 0 0 -0.1900 -1.0700 0.0000 O 0 0 0 0 0 0 -2.0000 -0.9600 0.0000 S 0 0 0 0 0 0 -3.0100 -1.1300 0.0000 C 0 0 0 0 0 0 -3.4800 -0.2900 0.0000 C 0 0 0 0 0 0 -4.5000 -0.2700 0.0000 C 0 0 0 0 0 0 -5.0200 -1.1200 0.0000 C 0 0 0 0 0 0 -4.5000 -1.9800 0.0000 C 0 0 0 0 0 0 -5.0000 -2.8300 0.0000 C 0 0 0 0 0 0 -3.4900 -1.9900 0.0000 C 0 0 0 0 0 0 -2.7900 0.4300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 23 2 0 2 3 1 0 3 4 1 0 3 14 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 13 1 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 15 16 1 0 16 17 2 0 16 22 1 0 17 18 1 0 17 23 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 M END > (6319) ST032004 > (6319) C16H16N4OS2 > (6319) 344.461395263672 > (6319) > (6319) 79 > (6319) G > (6319) 11 > (6319) MyriaScreenII > (6319) http://myriascreen.com/ > (6319) c1(nc2ccc(cc2s1)C)NC(=O)CSc1nc(C)cc(n1)C > (6319) 2-(4,6-dimethylpyrimidin-2-ylthio)-N-(6-methylbenzothiazol-2-yl)acetamide > (6319) 5 > (6319) 4 > (6319) 2 > (6319) -4.70201730728149 > (6319) 3.8455708026886 > (6319) 1 > (6319) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 4.3300 -1.9700 0.0000 C 0 0 0 0 0 0 3.5300 -1.3600 0.0000 C 0 0 0 0 0 0 3.6400 -0.3600 0.0000 C 0 0 0 0 0 0 2.8300 0.2200 0.0000 C 0 0 0 0 0 0 1.9500 -0.1700 0.0000 C 0 0 0 0 0 0 1.8300 -1.1700 0.0000 C 0 0 0 0 0 0 2.6400 -1.7500 0.0000 C 0 0 0 0 0 0 1.1100 0.4200 0.0000 N 0 0 0 0 0 0 1.2200 1.4200 0.0000 C 0 0 0 0 0 0 0.3100 1.8300 0.0000 C 0 0 0 0 0 0 -0.3300 1.0800 0.0000 C 0 0 0 0 0 0 -1.3300 1.0800 0.0000 C 0 0 0 0 0 0 -1.8300 1.9700 0.0000 C 0 0 0 0 0 0 -2.8300 1.9700 0.0000 C 0 0 0 0 0 0 -3.3300 1.1100 0.0000 C 0 0 0 0 0 0 -2.8300 0.2200 0.0000 C 0 0 0 0 0 0 -1.8300 0.2200 0.0000 C 0 0 0 0 0 0 -4.3300 1.1100 0.0000 Cl 0 0 0 0 0 0 0.1400 0.2200 0.0000 N 0 0 0 0 0 0 2.1100 1.9200 0.0000 N 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 19 1 0 9 10 2 0 9 20 1 0 10 11 1 0 11 12 1 0 11 19 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (6320) ST032215 > (6320) C16H14ClN3 > (6320) 283.760070800781 > (6320) > (6320) 79 > (6320) H > (6320) 11 > (6320) MyriaScreenII > (6320) http://myriascreen.com/ > (6320) Cc1ccc(n2nc(cc2N)c2ccc(cc2)Cl)cc1 > (6320) 3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazole-5-ylamine > (6320) 3 > (6320) 4 > (6320) 0 > (6320) -4.96025085449219 > (6320) 5.85394096374512 > (6320) 0 > (6320) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.1200 0.0000 C 0 0 0 0 0 0 -1.3000 1.1300 0.0000 C 0 0 0 0 0 0 -2.1700 1.6300 0.0000 C 0 0 0 0 0 0 -3.0400 1.1300 0.0000 N 0 0 0 0 0 0 -3.0400 0.1300 0.0000 C 0 0 0 0 0 0 -2.1800 -0.3800 0.0000 N 0 0 0 0 0 0 -3.9000 -0.3700 0.0000 C 0 0 0 0 0 0 -4.7600 0.1300 0.0000 C 0 0 0 0 0 0 -4.7600 1.1300 0.0000 C 0 0 0 0 0 0 -3.9000 1.6400 0.0000 C 0 0 0 0 0 0 -2.1600 2.6300 0.0000 O 0 0 0 0 0 0 -0.4400 1.6300 0.0000 C 0 0 0 0 0 0 0.4400 1.1200 0.0000 C 0 0 0 0 0 0 0.4300 0.1200 0.0000 C 0 0 0 0 0 0 -0.4400 -0.3800 0.0000 N 0 0 0 0 0 0 -0.4500 -1.3900 0.0000 C 0 0 0 0 0 0 -1.3100 -1.8800 0.0000 C 0 0 0 0 0 0 -1.4400 -2.8800 0.0000 O 0 0 0 0 0 0 -2.4200 -3.0900 0.0000 C 0 0 0 0 0 0 -2.9100 -2.2100 0.0000 C 0 0 0 0 0 0 -2.2300 -1.4700 0.0000 C 0 0 0 0 0 0 1.2900 -0.3900 0.0000 N 0 0 0 0 0 0 1.3000 1.6100 0.0000 C 0 0 0 0 0 0 2.1600 1.1200 0.0000 N 0 0 0 0 0 0 3.0200 1.6100 0.0000 C 0 0 0 0 0 0 3.8900 1.1000 0.0000 C 0 0 0 0 0 0 4.7600 1.5800 0.0000 C 0 0 0 0 0 0 4.7600 2.5800 0.0000 C 0 0 0 0 0 0 3.9000 3.0900 0.0000 C 0 0 0 0 0 0 3.0300 2.6000 0.0000 C 0 0 0 0 0 0 1.3000 2.6100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 21 1 0 18 19 1 0 19 20 1 0 20 21 1 0 23 24 1 0 23 31 2 0 24 25 1 0 25 26 1 0 25 30 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (6321) L422460 > (6321) C23H27N5O3 > (6321) 421.499267578125 > (6321) > (6321) 80 > (6321) A > (6321) 2 > (6321) MyriaScreenII > (6321) http://myriascreen.com/ > (6321) c12c(c(=O)n3c(n2)cccc3)cc(c(n1CC1OCCC1)=N)C(NC1CCCCC1)=O > (6321) N-cyclohexyl[2-imino-5-oxo-1-(oxolan-2-ylmethyl)(1,6-dihydropyridino[1,2-a]pyr idino[2,3-d]pyrimidin-3-yl)]carboxamide > (6321) 8 > (6321) 4 > (6321) 4 > (6321) -4.72019243240356 > (6321) 2.85577130317688 > (6321) 3 > (6321) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -1.2900 0.3500 0.0000 C 0 0 0 0 0 0 -1.2900 1.3500 0.0000 C 0 0 0 0 0 0 -2.1600 1.8600 0.0000 C 0 0 0 0 0 0 -3.0300 1.3600 0.0000 N 0 0 0 0 0 0 -3.0300 0.3500 0.0000 C 0 0 0 0 0 0 -2.1600 -0.1500 0.0000 N 0 0 0 0 0 0 -3.8900 -0.1500 0.0000 C 0 0 0 0 0 0 -4.7500 0.3500 0.0000 C 0 0 0 0 0 0 -4.7500 1.3600 0.0000 C 0 0 0 0 0 0 -3.8900 1.8600 0.0000 C 0 0 0 0 0 0 -2.1500 2.8500 0.0000 O 0 0 0 0 0 0 -0.4300 1.8500 0.0000 C 0 0 0 0 0 0 0.4400 1.3400 0.0000 C 0 0 0 0 0 0 0.4300 0.3400 0.0000 C 0 0 0 0 0 0 -0.4400 -0.1600 0.0000 N 0 0 0 0 0 0 -0.4400 -1.1600 0.0000 C 0 0 0 0 0 0 -1.3100 -1.6600 0.0000 C 0 0 0 0 0 0 -1.4200 -2.6600 0.0000 O 0 0 0 0 0 0 -2.4100 -2.8500 0.0000 C 0 0 0 0 0 0 -2.9100 -1.9900 0.0000 C 0 0 0 0 0 0 -2.2300 -1.2500 0.0000 C 0 0 0 0 0 0 1.2900 -0.1700 0.0000 N 0 0 0 0 0 0 1.3000 1.8400 0.0000 C 0 0 0 0 0 0 1.3100 2.8400 0.0000 O 0 0 0 0 0 0 2.1700 1.3300 0.0000 N 0 0 0 0 0 0 3.0300 1.8300 0.0000 C 0 0 0 0 0 0 3.8900 1.3300 0.0000 C 0 0 0 0 0 0 3.8900 0.3300 0.0000 C 0 0 0 0 0 0 4.7500 -0.1700 0.0000 O 0 0 0 0 0 0 4.7500 -1.1600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 21 1 0 18 19 1 0 19 20 1 0 20 21 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (6322) L422568 > (6322) C21H25N5O4 > (6322) 411.460784912109 > (6322) > (6322) 80 > (6322) B > (6322) 2 > (6322) MyriaScreenII > (6322) http://myriascreen.com/ > (6322) c12c(c(=O)n3c(n2)cccc3)cc(c(n1CC1OCCC1)=N)C(=O)NCCCOC > (6322) [2-imino-5-oxo-1-(oxolan-2-ylmethyl)(1,6-dihydropyridino[1,2-a]pyridino[2,3-d] pyrimidin-3-yl)]-N-(3-methoxypropyl)carboxamide > (6322) 9 > (6322) 4 > (6322) 7 > (6322) -4.05093860626221 > (6322) 0.83187872171402 > (6322) 4 > (6322) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.5200 0.3800 0.0000 C 0 0 0 0 0 0 0.1000 1.1700 0.0000 C 0 0 0 0 0 0 1.0300 0.8200 0.0000 N 0 0 0 0 0 0 0.9900 -0.1800 0.0000 C 0 0 0 0 0 0 0.0200 -0.4500 0.0000 S 0 0 0 0 0 0 1.7700 -0.8100 0.0000 S 0 0 0 0 0 0 1.8700 1.3700 0.0000 C 0 0 0 0 0 0 2.7600 0.9200 0.0000 C 0 0 0 0 0 0 3.6000 1.4800 0.0000 C 0 0 0 0 0 0 -0.1700 2.1300 0.0000 N 0 0 0 0 0 0 -1.5200 0.4300 0.0000 C 0 0 0 0 0 0 -2.0700 -0.4100 0.0000 N 0 0 0 0 0 0 -3.0600 -0.3600 0.0000 C 0 0 0 0 0 0 -3.6000 -1.2000 0.0000 C 0 0 0 0 0 0 -3.1500 -2.0900 0.0000 C 0 0 0 0 0 0 -2.1500 -2.1300 0.0000 C 0 0 0 0 0 0 -1.6000 -1.2900 0.0000 C 0 0 0 0 0 0 -1.9800 1.3100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 1 0 8 9 2 0 11 12 1 0 11 18 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (6323) L422673 > (6323) C12H17N3OS2 > (6323) 283.418609619141 > (6323) > (6323) 80 > (6323) C > (6323) 2 > (6323) MyriaScreenII > (6323) http://myriascreen.com/ > (6323) c1(c(n(CC=C)c(s1)=S)N)C(N1CCCCC1)=O > (6323) 4-amino-3-prop-2-enyl-2-thioxo(1,3-thiazolin-5-yl) piperidyl ketone > (6323) 4 > (6323) 4 > (6323) 3 > (6323) -3.91820526123047 > (6323) 2.37135457992554 > (6323) 1 > (6323) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.5300 -0.0800 0.0000 C 0 0 0 0 0 0 0.0900 0.7000 0.0000 C 0 0 0 0 0 0 1.0300 0.3500 0.0000 N 0 0 0 0 0 0 0.9800 -0.6400 0.0000 C 0 0 0 0 0 0 0.0200 -0.9100 0.0000 S 0 0 0 0 0 0 1.7700 -1.2700 0.0000 S 0 0 0 0 0 0 1.8700 0.9000 0.0000 C 0 0 0 0 0 0 2.7600 0.4600 0.0000 C 0 0 0 0 0 0 3.6000 1.0000 0.0000 C 0 0 0 0 0 0 -0.1700 1.6700 0.0000 N 0 0 0 0 0 0 -1.5300 -0.0400 0.0000 C 0 0 0 0 0 0 -1.9900 0.8500 0.0000 O 0 0 0 0 0 0 -2.0600 -0.8800 0.0000 N 0 0 0 0 0 0 -3.0600 -0.8200 0.0000 C 0 0 0 0 0 0 -3.6000 -1.6700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 1 0 8 9 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 M END > (6324) L422681 > (6324) C9H13N3OS2 > (6324) 243.35383605957 > (6324) > (6324) 80 > (6324) D > (6324) 2 > (6324) MyriaScreenII > (6324) http://myriascreen.com/ > (6324) c1(c(n(CC=C)c(s1)=S)N)C(=O)NCC > (6324) (4-amino-3-prop-2-enyl-2-thioxo(1,3-thiazolin-5-yl))-N-ethylcarboxamide > (6324) 4 > (6324) 4 > (6324) 4 > (6324) -3.23071646690369 > (6324) 1.09203767776489 > (6324) 1 > (6324) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.4900 0.7800 0.0000 C 0 0 0 0 0 0 0.1400 1.5700 0.0000 C 0 0 0 0 0 0 1.0700 1.2200 0.0000 N 0 0 0 0 0 0 1.0300 0.2200 0.0000 C 0 0 0 0 0 0 0.0500 -0.0500 0.0000 S 0 0 0 0 0 0 1.8100 -0.4100 0.0000 S 0 0 0 0 0 0 1.9100 1.7700 0.0000 C 0 0 0 0 0 0 2.8000 1.3200 0.0000 C 0 0 0 0 0 0 3.6400 1.8700 0.0000 C 0 0 0 0 0 0 -0.1300 2.5300 0.0000 N 0 0 0 0 0 0 -1.4900 0.8300 0.0000 C 0 0 0 0 0 0 -2.0300 -0.0100 0.0000 N 0 0 0 0 0 0 -3.0200 0.0400 0.0000 C 0 0 0 0 0 0 -3.5600 -0.8000 0.0000 C 0 0 0 0 0 0 -3.1000 -1.6900 0.0000 N 0 0 0 0 0 0 -2.1000 -1.7400 0.0000 C 0 0 0 0 0 0 -1.5600 -0.8900 0.0000 C 0 0 0 0 0 0 -3.6400 -2.5300 0.0000 C 0 0 0 0 0 0 -1.9400 1.7200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 1 0 8 9 2 0 11 12 1 0 11 19 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 18 1 0 16 17 1 0 M END > (6325) L422703 > (6325) C12H18N4OS2 > (6325) 298.433288574219 > (6325) > (6325) 80 > (6325) E > (6325) 2 > (6325) MyriaScreenII > (6325) http://myriascreen.com/ > (6325) c1(c(n(CC=C)c(s1)=S)N)C(N1CCN(CC1)C)=O > (6325) 4-amino-3-prop-2-enyl-2-thioxo(1,3-thiazolin-5-yl) 4-methylpiperazinyl ketone > (6325) 5 > (6325) 4 > (6325) 3 > (6325) -3.5150134563446 > (6325) 0.744057834148407 > (6325) 1 > (6325) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 -0.8600 2.0100 0.0000 C 0 0 0 0 0 0 -1.7300 1.5100 0.0000 N 0 0 0 0 0 0 -1.7400 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 N 0 0 0 0 0 0 -2.6000 0.0100 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.5100 0.0000 C 0 0 0 0 0 0 -2.6000 2.0100 0.0000 C 0 0 0 0 0 0 -2.5900 -0.9900 0.0000 C 0 0 0 0 0 0 -0.8600 3.0100 0.0000 O 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 1.7400 1.5000 0.0000 C 0 0 0 0 0 0 1.7400 0.4900 0.0000 C 0 0 0 0 0 0 0.8600 -0.0100 0.0000 N 0 0 0 0 0 0 0.8600 -1.0100 0.0000 C 0 0 0 0 0 0 -0.0200 -1.5000 0.0000 C 0 0 0 0 0 0 -0.0300 -2.4900 0.0000 C 0 0 0 0 0 0 0.8400 -3.0100 0.0000 C 0 0 0 0 0 0 1.7100 -2.5200 0.0000 C 0 0 0 0 0 0 1.7200 -1.5100 0.0000 C 0 0 0 0 0 0 2.6000 -0.0200 0.0000 N 0 0 0 0 0 0 2.6100 1.9900 0.0000 C 0 0 0 0 0 0 3.4600 2.4800 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 24 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 24 25 3 0 M END > (6326) L423335 > (6326) C19H19N5O > (6326) 333.392974853516 > (6326) > (6326) 80 > (6326) F > (6326) 2 > (6326) MyriaScreenII > (6326) http://myriascreen.com/ > (6326) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2C1CCCCC1)=N)C#N > (6326) 1-cyclohexyl-2-imino-10-methyl-5-oxo-1,6-dihydropyridino[2,3-d]pyridino[1,2-a] pyrimidine-3-carbonitrile > (6326) 6 > (6326) 4 > (6326) 1 > (6326) -4.23451137542725 > (6326) 2.34137511253357 > (6326) 1 > (6326) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -1.6700 0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 1.2500 0.0000 C 0 0 0 0 0 0 -2.5300 1.7600 0.0000 C 0 0 0 0 0 0 -3.4000 1.2500 0.0000 N 0 0 0 0 0 0 -3.4100 0.2500 0.0000 C 0 0 0 0 0 0 -2.5300 -0.2400 0.0000 N 0 0 0 0 0 0 -4.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -5.1200 0.2500 0.0000 C 0 0 0 0 0 0 -5.1200 1.2500 0.0000 C 0 0 0 0 0 0 -4.2600 1.7600 0.0000 C 0 0 0 0 0 0 -2.5300 2.7600 0.0000 O 0 0 0 0 0 0 -0.8000 1.7500 0.0000 C 0 0 0 0 0 0 0.0800 1.2400 0.0000 C 0 0 0 0 0 0 0.0700 0.2400 0.0000 C 0 0 0 0 0 0 -0.8100 -0.2500 0.0000 N 0 0 0 0 0 0 -0.8100 -1.2500 0.0000 C 0 0 0 0 0 0 0.0500 -1.7600 0.0000 C 0 0 0 0 0 0 0.0500 -2.7600 0.0000 C 0 0 0 0 0 0 -1.6900 -1.7500 0.0000 C 0 0 0 0 0 0 0.9300 -0.2600 0.0000 N 0 0 0 0 0 0 0.9400 1.7500 0.0000 C 0 0 0 0 0 0 1.8100 1.2300 0.0000 N 0 0 0 0 0 0 2.6700 1.7300 0.0000 C 0 0 0 0 0 0 3.5400 1.2200 0.0000 C 0 0 0 0 0 0 3.6300 0.2400 0.0000 O 0 0 0 0 0 0 4.6100 0.0200 0.0000 C 0 0 0 0 0 0 5.1200 0.8900 0.0000 C 0 0 0 0 0 0 4.4500 1.6300 0.0000 C 0 0 0 0 0 0 0.9400 2.7400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 21 1 0 14 15 1 0 14 20 2 0 15 16 1 0 16 17 1 0 16 19 1 0 17 18 1 0 21 22 1 0 21 29 2 0 22 23 1 0 23 24 1 0 24 25 1 0 24 28 2 0 25 26 1 0 26 27 2 0 27 28 1 0 M END > (6327) L423483 > (6327) C21H21N5O3 > (6327) 391.429626464844 > (6327) > (6327) 80 > (6327) G > (6327) 2 > (6327) MyriaScreenII > (6327) http://myriascreen.com/ > (6327) c12c(c(=O)n3c(n2)cccc3)cc(c(n1C(CC)C)=N)C(NCc1occc1)=O > (6327) N-(2-furylmethyl)[2-imino-1-(methylpropyl)-5-oxo(1,6-dihydropyridino[1,2-a]pyr idino[2,3-d]pyrimidin-3-yl)]carboxamide > (6327) 8 > (6327) 4 > (6327) 5 > (6327) -4.53250217437744 > (6327) 2.75374817848206 > (6327) 3 > (6327) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 0.0700 1.8800 0.0000 C 0 0 0 0 0 0 1.0700 1.9000 0.0000 C 0 0 0 0 0 0 1.3800 0.9500 0.0000 C 0 0 0 0 0 0 0.5700 0.3500 0.0000 N 0 0 0 0 0 0 -0.2400 0.9300 0.0000 C 0 0 0 0 0 0 -1.1900 0.6200 0.0000 C 0 0 0 0 0 0 -1.9300 1.3000 0.0000 C 0 0 0 0 0 0 -2.8800 0.9800 0.0000 C 0 0 0 0 0 0 -3.0900 0.0000 0.0000 C 0 0 0 0 0 0 -2.3300 -0.6700 0.0000 C 0 0 0 0 0 0 -1.3900 -0.3600 0.0000 C 0 0 0 0 0 0 -4.0300 -0.3200 0.0000 C 0 0 0 0 0 0 0.5700 -0.6500 0.0000 C 0 0 0 0 0 0 1.4500 -1.1400 0.0000 C 0 0 0 0 0 0 1.4500 -2.1400 0.0000 C 0 0 0 0 0 0 2.3200 -2.6300 0.0000 N 0 0 0 0 0 0 2.3200 -3.6300 0.0000 C 0 0 0 0 0 0 3.1700 -4.1200 0.0000 C 0 0 0 0 0 0 4.0300 -3.6200 0.0000 O 0 0 0 0 0 0 4.0300 -2.6300 0.0000 C 0 0 0 0 0 0 3.1700 -2.1300 0.0000 C 0 0 0 0 0 0 2.3400 0.6300 0.0000 O 0 0 0 0 0 0 1.6500 2.7100 0.0000 O 0 0 0 0 0 0 -0.5300 2.6900 0.0000 C 0 0 0 0 0 0 -1.5200 2.5700 0.0000 O 0 0 0 0 0 0 -0.4700 3.6900 0.0000 C 0 0 0 0 0 0 0.4200 4.1300 0.0000 C 0 0 0 0 0 0 0.4900 5.1400 0.0000 C 0 0 0 0 0 0 -0.3500 5.7000 0.0000 C 0 0 0 0 0 0 -1.2400 5.2400 0.0000 C 0 0 0 0 0 0 -1.3000 4.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 22 2 0 4 5 1 0 4 13 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 24 25 2 0 24 26 1 0 26 27 1 0 26 31 2 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 M END > (6328) L424110 > (6328) C25H28N2O4 > (6328) 420.508392333984 > (6328) > (6328) 80 > (6328) H > (6328) 2 > (6328) MyriaScreenII > (6328) http://myriascreen.com/ > (6328) C1(=C(C(=O)N(C1c1ccc(cc1)C)CCCN1CCOCC1)O)C(=O)c1ccccc1 > (6328) 3-hydroxy-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-4-(phenylcarbonyl)-3-p yrrolin-2-one > (6328) 6 > (6328) 4 > (6328) 5 > (6328) -5.07911443710327 > (6328) 3.58384418487549 > (6328) 4 > (6328) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -1.7400 0.5100 0.0000 C 0 0 0 0 0 0 -1.7400 1.5000 0.0000 C 0 0 0 0 0 0 -2.6100 2.0100 0.0000 C 0 0 0 0 0 0 -3.4700 1.5000 0.0000 N 0 0 0 0 0 0 -3.4700 0.5100 0.0000 C 0 0 0 0 0 0 -2.6100 0.0100 0.0000 N 0 0 0 0 0 0 -4.3300 0.0100 0.0000 C 0 0 0 0 0 0 -5.1900 0.5100 0.0000 C 0 0 0 0 0 0 -5.1900 1.5000 0.0000 C 0 0 0 0 0 0 -4.3300 2.0200 0.0000 C 0 0 0 0 0 0 -4.3300 -0.9900 0.0000 C 0 0 0 0 0 0 -2.6000 3.0200 0.0000 O 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.0100 1.4900 0.0000 C 0 0 0 0 0 0 -0.0100 0.4900 0.0000 C 0 0 0 0 0 0 -0.8800 0.0100 0.0000 N 0 0 0 0 0 0 -0.8800 -1.0000 0.0000 C 0 0 0 0 0 0 -0.0200 -1.5000 0.0000 C 0 0 0 0 0 0 -0.0200 -2.5100 0.0000 O 0 0 0 0 0 0 0.8400 -3.0200 0.0000 C 0 0 0 0 0 0 0.8500 -0.0100 0.0000 N 0 0 0 0 0 0 0.8700 1.9900 0.0000 C 0 0 0 0 0 0 0.8700 2.9900 0.0000 O 0 0 0 0 0 0 1.7300 1.4900 0.0000 N 0 0 0 0 0 0 2.6000 1.9900 0.0000 C 0 0 0 0 0 0 3.4600 1.4800 0.0000 C 0 0 0 0 0 0 4.3300 1.9800 0.0000 C 0 0 0 0 0 0 5.1900 1.4800 0.0000 O 0 0 0 0 0 0 5.1900 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 22 1 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > (6329) L424536 > (6329) C20H25N5O4 > (6329) 399.449798583984 > (6329) > (6329) 80 > (6329) A > (6329) 3 > (6329) MyriaScreenII > (6329) http://myriascreen.com/ > (6329) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CCOC)=N)C(=O)NCCCOC > (6329) [2-imino-1-(2-methoxyethyl)-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]pyridino [1,2-a]pyrimidin-3-yl)]-N-(3-methoxypropyl)carboxamide > (6329) 9 > (6329) 4 > (6329) 8 > (6329) -3.89362931251526 > (6329) 0.464497864246368 > (6329) 4 > (6329) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.2800 0.0000 C 0 0 0 0 0 0 -1.3000 1.2700 0.0000 C 0 0 0 0 0 0 -2.1800 1.7800 0.0000 C 0 0 0 0 0 0 -3.0400 1.2700 0.0000 N 0 0 0 0 0 0 -3.0400 0.2800 0.0000 C 0 0 0 0 0 0 -2.1800 -0.2200 0.0000 N 0 0 0 0 0 0 -3.9000 -0.2200 0.0000 C 0 0 0 0 0 0 -4.7600 0.2800 0.0000 C 0 0 0 0 0 0 -4.7600 1.2700 0.0000 C 0 0 0 0 0 0 -3.9000 1.7900 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2200 0.0000 C 0 0 0 0 0 0 -2.1700 2.7900 0.0000 O 0 0 0 0 0 0 -0.4400 1.7700 0.0000 C 0 0 0 0 0 0 0.4200 1.2600 0.0000 C 0 0 0 0 0 0 0.4200 0.2600 0.0000 C 0 0 0 0 0 0 -0.4500 -0.2200 0.0000 N 0 0 0 0 0 0 -0.4500 -1.2300 0.0000 C 0 0 0 0 0 0 0.4100 -1.7300 0.0000 C 0 0 0 0 0 0 0.4100 -2.7400 0.0000 O 0 0 0 0 0 0 1.2700 -3.2400 0.0000 C 0 0 0 0 0 0 1.2800 -0.2400 0.0000 N 0 0 0 0 0 0 1.3000 1.7600 0.0000 C 0 0 0 0 0 0 2.1600 1.2600 0.0000 N 0 0 0 0 0 0 3.0300 1.7600 0.0000 C 0 0 0 0 0 0 3.8900 1.2400 0.0000 C 0 0 0 0 0 0 4.7600 1.7400 0.0000 C 0 0 0 0 0 0 4.7600 2.7400 0.0000 C 0 0 0 0 0 0 3.9000 3.2400 0.0000 C 0 0 0 0 0 0 3.0200 2.7600 0.0000 C 0 0 0 0 0 0 1.3000 2.7600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 22 1 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 22 23 1 0 22 30 2 0 23 24 1 0 24 25 1 0 24 29 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > (6330) L424617 > (6330) C22H27N5O3 > (6330) 409.48828125 > (6330) > (6330) 80 > (6330) B > (6330) 3 > (6330) MyriaScreenII > (6330) http://myriascreen.com/ > (6330) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CCOC)=N)C(NC1CCCCC1)=O > (6330) N-cyclohexyl[2-imino-1-(2-methoxyethyl)-10-methyl-5-oxo(1,6-dihydropyridino[2, 3-d]pyridino[1,2-a]pyrimidin-3-yl)]carboxamide > (6330) 8 > (6330) 4 > (6330) 5 > (6330) -4.56288242340088 > (6330) 2.48838925361633 > (6330) 3 > (6330) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.0100 0.5100 0.0000 C 0 0 0 0 0 0 -0.0100 1.5000 0.0000 C 0 0 0 0 0 0 -0.8800 2.0100 0.0000 C 0 0 0 0 0 0 -1.7400 1.5100 0.0000 N 0 0 0 0 0 0 -1.7400 0.5100 0.0000 C 0 0 0 0 0 0 -0.8800 0.0100 0.0000 N 0 0 0 0 0 0 -2.6000 0.0200 0.0000 C 0 0 0 0 0 0 -3.4600 0.5100 0.0000 C 0 0 0 0 0 0 -3.4600 1.5100 0.0000 C 0 0 0 0 0 0 -2.6000 2.0200 0.0000 C 0 0 0 0 0 0 -2.6000 -0.9900 0.0000 C 0 0 0 0 0 0 -0.8700 3.0100 0.0000 O 0 0 0 0 0 0 0.8600 2.0100 0.0000 C 0 0 0 0 0 0 1.7200 1.5000 0.0000 C 0 0 0 0 0 0 1.7200 0.5000 0.0000 C 0 0 0 0 0 0 0.8500 0.0100 0.0000 N 0 0 0 0 0 0 0.8500 -0.9900 0.0000 C 0 0 0 0 0 0 1.7100 -1.5000 0.0000 C 0 0 0 0 0 0 1.7100 -2.5100 0.0000 O 0 0 0 0 0 0 2.5700 -3.0100 0.0000 C 0 0 0 0 0 0 2.5800 -0.0100 0.0000 N 0 0 0 0 0 0 2.5900 1.9900 0.0000 C 0 0 0 0 0 0 3.4600 2.4800 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 22 1 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 22 23 3 0 M END > (6331) L424625 > (6331) C16H15N5O2 > (6331) 309.327606201172 > (6331) > (6331) 80 > (6331) C > (6331) 3 > (6331) MyriaScreenII > (6331) http://myriascreen.com/ > (6331) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CCOC)=N)C#N > (6331) 2-imino-1-(2-methoxyethyl)-10-methyl-5-oxo-1,6-dihydropyridino[2,3-d]pyridino[ 1,2-a]pyrimidine-3-carbonitrile > (6331) 7 > (6331) 4 > (6331) 3 > (6331) -3.28842639923096 > (6331) -0.291742086410522 > (6331) 2 > (6331) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.3400 0.1600 0.0000 C 0 0 0 0 0 0 0.3400 1.1600 0.0000 C 0 0 0 0 0 0 1.2900 1.4800 0.0000 N 0 0 0 0 0 0 1.8900 0.6600 0.0000 C 0 0 0 0 0 0 1.2900 -0.1400 0.0000 S 0 0 0 0 0 0 2.8800 0.6700 0.0000 S 0 0 0 0 0 0 1.5900 2.4300 0.0000 C 0 0 0 0 0 0 2.5700 2.6400 0.0000 C 0 0 0 0 0 0 2.8700 3.6000 0.0000 C 0 0 0 0 0 0 -0.4700 1.7400 0.0000 N 0 0 0 0 0 0 -0.4600 -0.4300 0.0000 C 0 0 0 0 0 0 -0.3600 -1.4300 0.0000 N 0 0 0 0 0 0 -1.1600 -2.0100 0.0000 C 0 0 0 0 0 0 -2.0700 -1.6100 0.0000 C 0 0 0 0 0 0 -2.8800 -2.1900 0.0000 C 0 0 0 0 0 0 -2.7800 -3.1900 0.0000 C 0 0 0 0 0 0 -1.8600 -3.6000 0.0000 C 0 0 0 0 0 0 -1.0500 -3.0100 0.0000 C 0 0 0 0 0 0 -1.3800 -0.0200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 1 0 8 9 2 0 11 12 1 0 11 19 2 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (6332) L425761 > (6332) C13H19N3OS2 > (6332) 297.445465087891 > (6332) > (6332) 80 > (6332) D > (6332) 3 > (6332) MyriaScreenII > (6332) http://myriascreen.com/ > (6332) c1(c(n(CC=C)c(s1)=S)N)C(NC1CCCCC1)=O > (6332) (4-amino-3-prop-2-enyl-2-thioxo(1,3-thiazolin-5-yl))-N-cyclohexylcarboxamide > (6332) 4 > (6332) 4 > (6332) 4 > (6332) -4.04189777374268 > (6332) 2.87062215805054 > (6332) 1 > (6332) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 0.7400 -0.2400 0.0000 C 0 0 0 0 0 0 1.0300 0.7100 0.0000 C 0 0 0 0 0 0 2.0200 0.7300 0.0000 N 0 0 0 0 0 0 2.3500 -0.2200 0.0000 C 0 0 0 0 0 0 1.5500 -0.8200 0.0000 S 0 0 0 0 0 0 3.3100 -0.5100 0.0000 S 0 0 0 0 0 0 2.6000 1.5500 0.0000 C 0 0 0 0 0 0 3.6000 1.4700 0.0000 C 0 0 0 0 0 0 0.4200 1.5100 0.0000 N 0 0 0 0 0 0 -0.2100 -0.5700 0.0000 C 0 0 0 0 0 0 -0.4000 -1.5500 0.0000 O 0 0 0 0 0 0 -0.9600 0.1000 0.0000 N 0 0 0 0 0 0 -1.9100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.6600 0.4300 0.0000 C 0 0 0 0 0 0 -3.6000 0.1000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 M END > (6333) L425834 > (6333) C9H13N3OS2 > (6333) 243.35383605957 > (6333) > (6333) 80 > (6333) E > (6333) 3 > (6333) MyriaScreenII > (6333) http://myriascreen.com/ > (6333) c1(c(n(CC)c(s1)=S)N)C(=O)NCC=C > (6333) (4-amino-3-ethyl-2-thioxo(1,3-thiazolin-5-yl))-N-prop-2-enylcarboxamide > (6333) 4 > (6333) 4 > (6333) 4 > (6333) -3.22374868392944 > (6333) 1.06802976131439 > (6333) 1 > (6333) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2400 0.0000 C 0 0 0 0 0 0 -2.1700 1.7600 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 N 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 N 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 1.7600 0.0000 C 0 0 0 0 0 0 -3.8900 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1600 2.7600 0.0000 O 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.2300 0.0000 C 0 0 0 0 0 0 0.4300 0.2400 0.0000 C 0 0 0 0 0 0 -0.4400 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4400 -1.2500 0.0000 C 0 0 0 0 0 0 0.4200 -1.7600 0.0000 C 0 0 0 0 0 0 0.4100 -2.7600 0.0000 C 0 0 0 0 0 0 1.3000 -0.2700 0.0000 N 0 0 0 0 0 0 1.3100 1.7300 0.0000 C 0 0 0 0 0 0 1.3100 2.7400 0.0000 O 0 0 0 0 0 0 2.1700 1.2300 0.0000 N 0 0 0 0 0 0 3.0300 1.7300 0.0000 C 0 0 0 0 0 0 3.9000 1.2300 0.0000 C 0 0 0 0 0 0 4.7600 1.7300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 17 18 1 0 18 19 2 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 M END > (6334) L426806 > (6334) C19H19N5O2 > (6334) 349.392364501953 > (6334) > (6334) 80 > (6334) F > (6334) 3 > (6334) MyriaScreenII > (6334) http://myriascreen.com/ > (6334) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CC=C)=N)C(=O)NCC=C > (6334) (2-imino-10-methyl-5-oxo-1-prop-2-enyl(1,6-dihydropyridino[2,3-d]pyridino[1,2- a]pyrimidin-3-yl))-N-prop-2-enylcarboxamide > (6334) 7 > (6334) 4 > (6334) 5 > (6334) -4.18705368041992 > (6334) 2.1464262008667 > (6334) 2 > (6334) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2400 0.0000 C 0 0 0 0 0 0 -1.7400 1.7500 0.0000 C 0 0 0 0 0 0 -2.6100 1.2400 0.0000 N 0 0 0 0 0 0 -2.6100 0.2500 0.0000 C 0 0 0 0 0 0 -1.7500 -0.2500 0.0000 N 0 0 0 0 0 0 -3.4700 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 1.2400 0.0000 C 0 0 0 0 0 0 -3.4700 1.7600 0.0000 C 0 0 0 0 0 0 -3.4700 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 2.7600 0.0000 O 0 0 0 0 0 0 -0.0100 1.7400 0.0000 C 0 0 0 0 0 0 0.8600 1.2300 0.0000 C 0 0 0 0 0 0 0.8500 0.2300 0.0000 C 0 0 0 0 0 0 -0.0100 -0.2500 0.0000 N 0 0 0 0 0 0 -0.0200 -1.2500 0.0000 C 0 0 0 0 0 0 0.8400 -1.7600 0.0000 C 0 0 0 0 0 0 0.8400 -2.7600 0.0000 C 0 0 0 0 0 0 -0.8800 -1.7500 0.0000 C 0 0 0 0 0 0 1.7200 -0.2700 0.0000 N 0 0 0 0 0 0 1.7300 1.7300 0.0000 C 0 0 0 0 0 0 1.7300 2.7300 0.0000 O 0 0 0 0 0 0 2.5900 1.2300 0.0000 N 0 0 0 0 0 0 3.4700 1.7300 0.0000 C 0 0 0 0 0 0 4.3300 1.2100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 22 1 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 17 20 1 0 18 19 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 M END > (6335) L427160 > (6335) C19H23N5O2 > (6335) 353.424133300781 > (6335) > (6335) 80 > (6335) G > (6335) 3 > (6335) MyriaScreenII > (6335) http://myriascreen.com/ > (6335) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2C(CC)C)=N)C(=O)NCC > (6335) N-ethyl[2-imino-10-methyl-1-(methylpropyl)-5-oxo(1,6-dihydropyridino[2,3-d]pyr idino[1,2-a]pyrimidin-3-yl)]carboxamide > (6335) 7 > (6335) 4 > (6335) 4 > (6335) -4.33293104171753 > (6335) 2.55814385414124 > (6335) 2 > (6335) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 0.1500 -0.8900 0.0000 C 0 0 0 0 0 0 0.4600 0.0500 0.0000 C 0 0 0 0 0 0 -0.1300 0.8500 0.0000 C 0 0 0 0 0 0 0.4600 1.6700 0.0000 N 0 0 0 0 0 0 1.4100 1.3500 0.0000 C 0 0 0 0 0 0 1.4100 0.3500 0.0000 S 0 0 0 0 0 0 2.2100 1.9400 0.0000 S 0 0 0 0 0 0 0.1400 2.6200 0.0000 C 0 0 0 0 0 0 0.8200 3.3600 0.0000 C 0 0 0 0 0 0 1.8100 3.2600 0.0000 O 0 0 0 0 0 0 2.2100 4.1700 0.0000 C 0 0 0 0 0 0 1.4700 4.8300 0.0000 C 0 0 0 0 0 0 0.6000 4.3300 0.0000 C 0 0 0 0 0 0 -1.1300 0.8500 0.0000 O 0 0 0 0 0 0 0.7400 -1.7100 0.0000 C 0 0 0 0 0 0 0.1500 -2.5200 0.0000 N 0 0 0 0 0 0 -0.8000 -2.2100 0.0000 C 0 0 0 0 0 0 -0.8000 -1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 -0.7100 0.0000 C 0 0 0 0 0 0 -2.5300 -1.2100 0.0000 C 0 0 0 0 0 0 -2.5300 -2.2100 0.0000 C 0 0 0 0 0 0 -1.6700 -2.7100 0.0000 C 0 0 0 0 0 0 -3.4000 -0.7100 0.0000 Br 0 0 0 0 0 0 0.4600 -3.4700 0.0000 C 0 0 0 0 0 0 1.4400 -3.6800 0.0000 C 0 0 0 0 0 0 1.7500 -4.6300 0.0000 C 0 0 0 0 0 0 2.7200 -4.8300 0.0000 C 0 0 0 0 0 0 3.4000 -4.0900 0.0000 C 0 0 0 0 0 0 1.7400 -1.7100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 18 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 14 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 1 0 15 16 1 0 15 29 2 0 16 17 1 0 16 24 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (6336) L428078 > (6336) C21H23BrN2O3S2 > (6336) 495.461303710938 > (6336) > (6336) 80 > (6336) H > (6336) 3 > (6336) MyriaScreenII > (6336) http://myriascreen.com/ > (6336) C1(=C2\C(N(CC3OCCC3)C(S2)=S)=O)/C(N(CCCCC)c2c1cc(cc2)Br)=O > (6336) 5-(5-bromo-2-oxo-1-pentylbenzo[d]azolidin-3-ylidene)-3-(oxolan-2-ylmethyl)-2-t hioxo-1,3-thiazolidin-4-one > (6336) 5 > (6336) 4 > (6336) 6 > (6336) -5.5375018119812 > (6336) 4.86294507980347 > (6336) 3 > (6336) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.2900 -1.2200 0.0000 C 0 0 0 0 0 0 -0.5200 -1.8000 0.0000 C 0 0 0 0 0 0 -1.4700 -1.4900 0.0000 N 0 0 0 0 0 0 -2.0500 -2.3000 0.0000 C 0 0 0 0 0 0 -1.4700 -3.1000 0.0000 C 0 0 0 0 0 0 -0.5100 -2.8000 0.0000 N 0 0 0 0 0 0 0.2900 -3.3900 0.0000 C 0 0 0 0 0 0 -1.8700 -4.0100 0.0000 C 0 0 0 0 0 0 -2.8600 -4.1200 0.0000 C 0 0 0 0 0 0 -3.4600 -3.3100 0.0000 C 0 0 0 0 0 0 -3.0500 -2.4000 0.0000 C 0 0 0 0 0 0 0.2900 -0.2100 0.0000 C 0 0 0 0 0 0 1.2500 0.1000 0.0000 N 0 0 0 0 0 0 1.8300 -0.7200 0.0000 C 0 0 0 0 0 0 1.2500 -1.5200 0.0000 S 0 0 0 0 0 0 2.8300 -0.7200 0.0000 S 0 0 0 0 0 0 1.5500 1.0500 0.0000 C 0 0 0 0 0 0 2.5300 1.2600 0.0000 C 0 0 0 0 0 0 2.8400 2.2100 0.0000 C 0 0 0 0 0 0 2.1700 2.9600 0.0000 C 0 0 0 0 0 0 1.1900 2.7400 0.0000 C 0 0 0 0 0 0 0.8800 1.7900 0.0000 C 0 0 0 0 0 0 2.4800 3.9100 0.0000 O 0 0 0 0 0 0 3.4600 4.1200 0.0000 C 0 0 0 0 0 0 -0.5100 0.3700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 15 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 12 25 1 0 13 14 1 0 13 17 1 0 14 15 1 0 14 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 M END > (6337) L428353 > (6337) C18H16N4OS2 > (6337) 368.4833984375 > (6337) > (6337) 80 > (6337) A > (6337) 4 > (6337) MyriaScreenII > (6337) http://myriascreen.com/ > (6337) c1(c2nc3ccccc3n2C)c(n(c2ccc(cc2)OC)c(s1)=S)N > (6337) 4-amino-3-(4-methoxyphenyl)-5-(1-methylbenzimidazol-2-yl)-1,3-thiazoline-2-thi one > (6337) 5 > (6337) 4 > (6337) 1 > (6337) -5.00728940963745 > (6337) 4.45587110519409 > (6337) 1 > (6337) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.2600 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -1.7400 1.7700 0.0000 C 0 0 0 0 0 0 -2.6100 1.2600 0.0000 N 0 0 0 0 0 0 -2.6100 0.2600 0.0000 C 0 0 0 0 0 0 -1.7500 -0.2400 0.0000 N 0 0 0 0 0 0 -3.4700 -0.2400 0.0000 C 0 0 0 0 0 0 -4.3300 0.2600 0.0000 C 0 0 0 0 0 0 -4.3300 1.2600 0.0000 C 0 0 0 0 0 0 -3.4700 1.7700 0.0000 C 0 0 0 0 0 0 -1.7300 2.7700 0.0000 O 0 0 0 0 0 0 -0.0100 1.7600 0.0000 C 0 0 0 0 0 0 0.8500 1.2400 0.0000 C 0 0 0 0 0 0 0.8500 0.2500 0.0000 C 0 0 0 0 0 0 -0.0200 -0.2400 0.0000 N 0 0 0 0 0 0 -0.0200 -1.2400 0.0000 C 0 0 0 0 0 0 -0.8900 -1.7400 0.0000 C 0 0 0 0 0 0 -0.8900 -2.7400 0.0000 O 0 0 0 0 0 0 -1.7600 -3.2300 0.0000 C 0 0 0 0 0 0 1.7200 -0.2600 0.0000 N 0 0 0 0 0 0 1.7300 1.7400 0.0000 C 0 0 0 0 0 0 1.7300 2.7500 0.0000 O 0 0 0 0 0 0 2.5900 1.2400 0.0000 N 0 0 0 0 0 0 3.4700 1.7400 0.0000 C 0 0 0 0 0 0 3.4700 2.7400 0.0000 C 0 0 0 0 0 0 4.3300 3.2300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 21 1 0 14 15 1 0 14 20 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 M END > (6338) L428744 > (6338) C18H19N5O3 > (6338) 353.380767822266 > (6338) > (6338) 80 > (6338) B > (6338) 4 > (6338) MyriaScreenII > (6338) http://myriascreen.com/ > (6338) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CCOC)=N)C(=O)NCC=C > (6338) [2-imino-1-(2-methoxyethyl)-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyr imidin-3-yl)]-N-prop-2-enylcarboxamide > (6338) 8 > (6338) 4 > (6338) 6 > (6338) -3.6719810962677 > (6338) 0.478306949138641 > (6338) 3 > (6338) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 1.4900 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -1.7400 1.4900 0.0000 N 0 0 0 0 0 0 -1.7400 0.4900 0.0000 C 0 0 0 0 0 0 -0.8800 -0.0100 0.0000 N 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.4900 0.0000 C 0 0 0 0 0 0 -3.4600 1.4900 0.0000 C 0 0 0 0 0 0 -2.6000 2.0000 0.0000 C 0 0 0 0 0 0 -0.8600 3.0000 0.0000 O 0 0 0 0 0 0 0.8600 1.9900 0.0000 C 0 0 0 0 0 0 1.7200 1.4800 0.0000 C 0 0 0 0 0 0 1.7200 0.4800 0.0000 C 0 0 0 0 0 0 0.8500 -0.0100 0.0000 N 0 0 0 0 0 0 0.8500 -1.0000 0.0000 C 0 0 0 0 0 0 -0.0200 -1.5000 0.0000 C 0 0 0 0 0 0 -0.0200 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8900 -3.0000 0.0000 O 0 0 0 0 0 0 2.5800 -0.0200 0.0000 N 0 0 0 0 0 0 2.6000 1.9800 0.0000 C 0 0 0 0 0 0 2.6000 2.9800 0.0000 O 0 0 0 0 0 0 3.4600 1.4700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 21 1 0 14 15 1 0 14 20 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 21 22 2 0 21 23 1 0 M END > (6339) L428752 > (6339) C15H15N5O3 > (6339) 313.316009521484 > (6339) > (6339) 80 > (6339) C > (6339) 4 > (6339) MyriaScreenII > (6339) http://myriascreen.com/ > (6339) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CCCO)=N)C(=O)N > (6339) 1-(3-hydroxypropyl)-2-imino-5-oxo-1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyr imidine-3-carboxamide > (6339) 8 > (6339) 4 > (6339) 5 > (6339) -2.84925150871277 > (6339) -0.861658215522766 > (6339) 3 > (6339) 4 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.8600 0.2500 0.0000 C 0 0 0 0 0 0 -0.8600 1.2500 0.0000 C 0 0 0 0 0 0 -1.7400 1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 N 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -1.7400 -0.2500 0.0000 N 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3200 0.2500 0.0000 C 0 0 0 0 0 0 -4.3200 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.7600 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 2.7600 0.0000 O 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 0.8600 1.2400 0.0000 C 0 0 0 0 0 0 0.8600 0.2400 0.0000 C 0 0 0 0 0 0 -0.0100 -0.2500 0.0000 N 0 0 0 0 0 0 -0.0100 -1.2600 0.0000 C 0 0 0 0 0 0 0.8500 -1.7600 0.0000 C 0 0 0 0 0 0 0.8400 -2.7600 0.0000 C 0 0 0 0 0 0 1.7300 -0.2600 0.0000 N 0 0 0 0 0 0 1.7400 1.7400 0.0000 C 0 0 0 0 0 0 1.7400 2.7400 0.0000 N 0 0 0 0 0 0 0.8700 3.2300 0.0000 C 0 0 0 0 0 0 0.8800 4.2300 0.0000 C 0 0 0 0 0 0 1.7300 4.7300 0.0000 C 0 0 0 0 0 0 2.6000 4.2300 0.0000 C 0 0 0 0 0 0 2.6100 3.2300 0.0000 C 0 0 0 0 0 0 2.6000 1.2300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 17 18 1 0 18 19 2 0 21 22 1 0 21 28 2 0 22 23 1 0 22 27 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (6340) L431451 > (6340) C21H23N5O2 > (6340) 377.446105957031 > (6340) > (6340) 80 > (6340) D > (6340) 4 > (6340) MyriaScreenII > (6340) http://myriascreen.com/ > (6340) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CC=C)=N)C(N1CCCCC1)=O > (6340) 2-imino-10-methyl-3-(piperidylcarbonyl)-1-prop-2-enyl-1,6-dihydropyridino[2,3- d]pyridino[1,2-a]pyrimidin-5-one > (6340) 7 > (6340) 4 > (6340) 3 > (6340) -4.70156145095825 > (6340) 3.08268880844116 > (6340) 2 > (6340) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -1.2900 0.2500 0.0000 C 0 0 0 0 0 0 -1.2900 1.2500 0.0000 C 0 0 0 0 0 0 -2.1500 1.7500 0.0000 C 0 0 0 0 0 0 -3.0100 1.2500 0.0000 N 0 0 0 0 0 0 -3.0200 0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -0.2500 0.0000 N 0 0 0 0 0 0 -3.8900 -0.2400 0.0000 C 0 0 0 0 0 0 -4.7500 0.2500 0.0000 C 0 0 0 0 0 0 -4.7500 1.2500 0.0000 C 0 0 0 0 0 0 -3.8900 1.7600 0.0000 C 0 0 0 0 0 0 -3.8800 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1500 2.7500 0.0000 O 0 0 0 0 0 0 -0.4200 1.7500 0.0000 C 0 0 0 0 0 0 0.4500 1.2400 0.0000 C 0 0 0 0 0 0 0.4400 0.2400 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4400 -1.2600 0.0000 C 0 0 0 0 0 0 0.4200 -1.7600 0.0000 C 0 0 0 0 0 0 0.4200 -2.7500 0.0000 C 0 0 0 0 0 0 1.3100 -0.2700 0.0000 N 0 0 0 0 0 0 1.3200 1.7400 0.0000 C 0 0 0 0 0 0 1.3200 2.7300 0.0000 O 0 0 0 0 0 0 2.1800 1.2400 0.0000 N 0 0 0 0 0 0 3.0400 1.7300 0.0000 C 0 0 0 0 0 0 3.9000 1.2200 0.0000 C 0 0 0 0 0 0 3.8900 0.2200 0.0000 C 0 0 0 0 0 0 4.7500 -0.2800 0.0000 O 0 0 0 0 0 0 4.7400 -1.2800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 17 18 1 0 18 19 2 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (6341) L431478 > (6341) C20H23N5O3 > (6341) 381.434509277344 > (6341) > (6341) 80 > (6341) E > (6341) 4 > (6341) MyriaScreenII > (6341) http://myriascreen.com/ > (6341) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CC=C)=N)C(=O)NCCCOC > (6341) (2-imino-10-methyl-5-oxo-1-prop-2-enyl(1,6-dihydropyridino[2,3-d]pyridino[1,2- a]pyrimidin-3-yl))-N-(3-methoxypropyl)carboxamide > (6341) 8 > (6341) 4 > (6341) 7 > (6341) -4.17455530166626 > (6341) 1.62205874919891 > (6341) 3 > (6341) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -1.2900 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2900 0.7600 0.0000 C 0 0 0 0 0 0 -2.1600 1.2600 0.0000 C 0 0 0 0 0 0 -3.0200 0.7600 0.0000 N 0 0 0 0 0 0 -3.0200 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1600 -0.7400 0.0000 N 0 0 0 0 0 0 -3.8900 -0.7400 0.0000 C 0 0 0 0 0 0 -4.7500 -0.2400 0.0000 C 0 0 0 0 0 0 -4.7500 0.7600 0.0000 C 0 0 0 0 0 0 -3.8900 1.2700 0.0000 C 0 0 0 0 0 0 -3.8900 -1.7400 0.0000 C 0 0 0 0 0 0 -2.1500 2.2700 0.0000 O 0 0 0 0 0 0 -0.4200 1.2600 0.0000 C 0 0 0 0 0 0 0.4400 0.7500 0.0000 C 0 0 0 0 0 0 0.4400 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4400 -0.7400 0.0000 N 0 0 0 0 0 0 -0.4400 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7600 0.0000 N 0 0 0 0 0 0 1.3100 1.2500 0.0000 C 0 0 0 0 0 0 1.3100 2.2400 0.0000 O 0 0 0 0 0 0 2.1700 0.7400 0.0000 N 0 0 0 0 0 0 3.0300 1.2400 0.0000 C 0 0 0 0 0 0 3.9000 0.7300 0.0000 C 0 0 0 0 0 0 3.8900 -0.2700 0.0000 N 0 0 0 0 0 0 3.0100 -0.7700 0.0000 C 0 0 0 0 0 0 3.0100 -1.7500 0.0000 C 0 0 0 0 0 0 3.8700 -2.2700 0.0000 O 0 0 0 0 0 0 4.7300 -1.7800 0.0000 C 0 0 0 0 0 0 4.7500 -0.7700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 20 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 30 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (6342) L431494 > (6342) C21H26N6O3 > (6342) 410.47607421875 > (6342) > (6342) 80 > (6342) F > (6342) 4 > (6342) MyriaScreenII > (6342) http://myriascreen.com/ > (6342) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CC)=N)C(=O)NCCN1CCOCC1 > (6342) (1-ethyl-2-imino-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyri midin-3-yl))-N-(2-morpholin-4-ylethyl)carboxamide > (6342) 9 > (6342) 4 > (6342) 4 > (6342) -4.00280570983887 > (6342) 0.568813323974609 > (6342) 3 > (6342) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -0.4400 0.5000 0.0000 C 0 0 0 0 0 0 -0.4400 1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 -2.1600 1.5000 0.0000 N 0 0 0 0 0 0 -2.1600 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 N 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -3.8900 0.5000 0.0000 C 0 0 0 0 0 0 -3.8900 1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 2.0100 0.0000 C 0 0 0 0 0 0 -1.3000 3.0100 0.0000 O 0 0 0 0 0 0 0.4400 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 1.4900 0.0000 C 0 0 0 0 0 0 1.3000 0.4900 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 N 0 0 0 0 0 0 0.4200 -1.0100 0.0000 C 0 0 0 0 0 0 -0.4500 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4600 -2.4900 0.0000 C 0 0 0 0 0 0 0.4000 -3.0100 0.0000 C 0 0 0 0 0 0 1.2700 -2.5100 0.0000 C 0 0 0 0 0 0 1.2900 -1.5100 0.0000 C 0 0 0 0 0 0 2.1600 -0.0200 0.0000 N 0 0 0 0 0 0 2.1600 1.9900 0.0000 C 0 0 0 0 0 0 2.1600 2.9800 0.0000 O 0 0 0 0 0 0 3.0300 1.4800 0.0000 N 0 0 0 0 0 0 3.8900 1.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 23 24 2 0 23 25 1 0 25 26 1 0 M END > (6343) L431575 > (6343) C19H21N5O2 > (6343) 351.408233642578 > (6343) > (6343) 80 > (6343) G > (6343) 4 > (6343) MyriaScreenII > (6343) http://myriascreen.com/ > (6343) c12c(c(=O)n3c(n2)cccc3)cc(c(n1C1CCCCC1)=N)C(=O)NC > (6343) (1-cyclohexyl-2-imino-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimidin -3-yl))-N-methylcarboxamide > (6343) 7 > (6343) 4 > (6343) 2 > (6343) -4.24305248260498 > (6343) 2.33553266525269 > (6343) 2 > (6343) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.2800 0.0000 C 0 0 0 0 0 0 -1.3000 1.2700 0.0000 C 0 0 0 0 0 0 -2.1700 1.7800 0.0000 C 0 0 0 0 0 0 -3.0300 1.2800 0.0000 N 0 0 0 0 0 0 -3.0300 0.2800 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2300 0.0000 N 0 0 0 0 0 0 -3.9000 -0.2200 0.0000 C 0 0 0 0 0 0 -4.7600 0.2800 0.0000 C 0 0 0 0 0 0 -4.7600 1.2800 0.0000 C 0 0 0 0 0 0 -3.9000 1.7800 0.0000 C 0 0 0 0 0 0 -2.1600 2.7800 0.0000 O 0 0 0 0 0 0 -0.4300 1.7700 0.0000 C 0 0 0 0 0 0 0.4300 1.2700 0.0000 C 0 0 0 0 0 0 0.4300 0.2700 0.0000 C 0 0 0 0 0 0 -0.4500 -0.2300 0.0000 N 0 0 0 0 0 0 -0.4500 -1.2300 0.0000 C 0 0 0 0 0 0 -1.3200 -1.7300 0.0000 C 0 0 0 0 0 0 -1.3200 -2.7300 0.0000 C 0 0 0 0 0 0 -0.4600 -3.2400 0.0000 C 0 0 0 0 0 0 0.4000 -2.7400 0.0000 C 0 0 0 0 0 0 0.4200 -1.7300 0.0000 C 0 0 0 0 0 0 1.2900 -0.2400 0.0000 N 0 0 0 0 0 0 1.3000 1.7700 0.0000 C 0 0 0 0 0 0 2.1700 1.2600 0.0000 N 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 3.8900 1.2500 0.0000 C 0 0 0 0 0 0 4.7500 1.7400 0.0000 C 0 0 0 0 0 0 4.7600 2.7400 0.0000 C 0 0 0 0 0 0 3.9000 3.2400 0.0000 C 0 0 0 0 0 0 3.0300 2.7400 0.0000 C 0 0 0 0 0 0 1.3000 2.7700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 23 24 1 0 23 31 2 0 24 25 1 0 25 26 1 0 25 30 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (6344) L431583 > (6344) C24H29N5O2 > (6344) 419.526763916016 > (6344) > (6344) 80 > (6344) H > (6344) 4 > (6344) MyriaScreenII > (6344) http://myriascreen.com/ > (6344) c12c(c(=O)n3c(n2)cccc3)cc(c(n1C1CCCCC1)=N)C(NC1CCCCC1)=O > (6344) N-cyclohexyl(1-cyclohexyl-2-imino-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2,3 -d]pyrimidin-3-yl))carboxamide > (6344) 7 > (6344) 4 > (6344) 3 > (6344) -5.27481746673584 > (6344) 4.6109447479248 > (6344) 2 > (6344) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -1.2200 0.4200 0.0000 C 0 0 0 0 0 0 -1.2200 1.4200 0.0000 C 0 0 0 0 0 0 -2.0900 1.9200 0.0000 C 0 0 0 0 0 0 -2.9600 1.4300 0.0000 N 0 0 0 0 0 0 -2.9600 0.4200 0.0000 C 0 0 0 0 0 0 -2.0900 -0.0800 0.0000 N 0 0 0 0 0 0 -3.8200 -0.0800 0.0000 C 0 0 0 0 0 0 -4.6800 0.4200 0.0000 C 0 0 0 0 0 0 -4.6800 1.4300 0.0000 C 0 0 0 0 0 0 -3.8200 1.9300 0.0000 C 0 0 0 0 0 0 -2.0800 2.9300 0.0000 O 0 0 0 0 0 0 -0.3500 1.9200 0.0000 C 0 0 0 0 0 0 0.5100 1.4100 0.0000 C 0 0 0 0 0 0 0.5100 0.4100 0.0000 C 0 0 0 0 0 0 -0.3700 -0.0800 0.0000 N 0 0 0 0 0 0 -0.3700 -1.0900 0.0000 C 0 0 0 0 0 0 -1.2500 -1.5800 0.0000 C 0 0 0 0 0 0 -1.2500 -2.5800 0.0000 C 0 0 0 0 0 0 -0.3800 -3.0900 0.0000 C 0 0 0 0 0 0 0.4900 -2.5900 0.0000 C 0 0 0 0 0 0 0.4900 -1.5900 0.0000 C 0 0 0 0 0 0 1.3700 -0.0900 0.0000 N 0 0 0 0 0 0 1.3800 1.9100 0.0000 C 0 0 0 0 0 0 2.2500 1.4000 0.0000 N 0 0 0 0 0 0 3.1100 1.9000 0.0000 C 0 0 0 0 0 0 4.0100 1.5000 0.0000 C 0 0 0 0 0 0 4.6800 2.2300 0.0000 C 0 0 0 0 0 0 4.1900 3.0900 0.0000 C 0 0 0 0 0 0 3.2100 2.8900 0.0000 C 0 0 0 0 0 0 1.3800 2.9100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 23 24 1 0 23 30 2 0 24 25 1 0 25 26 1 0 25 29 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > (6345) L431591 > (6345) C23H27N5O2 > (6345) 405.499877929688 > (6345) > (6345) 80 > (6345) A > (6345) 5 > (6345) MyriaScreenII > (6345) http://myriascreen.com/ > (6345) c12c(c(=O)n3c(n2)cccc3)cc(c(n1C1CCCCC1)=N)C(NC1CCCC1)=O > (6345) (1-cyclohexyl-2-imino-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimidin -3-yl))-N-cyclopentylcarboxamide > (6345) 7 > (6345) 4 > (6345) 3 > (6345) -5.04326725006104 > (6345) 4.1133189201355 > (6345) 2 > (6345) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -1.6500 0.5000 0.0000 C 0 0 0 0 0 0 -1.6500 1.5000 0.0000 C 0 0 0 0 0 0 -2.5100 2.0000 0.0000 C 0 0 0 0 0 0 -3.3700 1.5000 0.0000 N 0 0 0 0 0 0 -3.3800 0.5000 0.0000 C 0 0 0 0 0 0 -2.5200 0.0000 0.0000 N 0 0 0 0 0 0 -4.2500 0.0000 0.0000 C 0 0 0 0 0 0 -5.1100 0.5000 0.0000 C 0 0 0 0 0 0 -5.1100 1.5000 0.0000 C 0 0 0 0 0 0 -4.2500 2.0100 0.0000 C 0 0 0 0 0 0 -2.5100 3.0100 0.0000 O 0 0 0 0 0 0 -0.7900 1.9900 0.0000 C 0 0 0 0 0 0 0.0900 1.4900 0.0000 C 0 0 0 0 0 0 0.0800 0.4900 0.0000 C 0 0 0 0 0 0 -0.7900 0.0000 0.0000 N 0 0 0 0 0 0 -0.8000 -1.0100 0.0000 C 0 0 0 0 0 0 -1.6700 -1.5000 0.0000 C 0 0 0 0 0 0 -1.6800 -2.4900 0.0000 C 0 0 0 0 0 0 -0.8200 -3.0100 0.0000 C 0 0 0 0 0 0 0.0600 -2.5100 0.0000 C 0 0 0 0 0 0 0.0700 -1.5100 0.0000 C 0 0 0 0 0 0 0.9500 -0.0100 0.0000 N 0 0 0 0 0 0 0.9500 1.9800 0.0000 C 0 0 0 0 0 0 1.8100 1.4800 0.0000 N 0 0 0 0 0 0 2.6700 1.9800 0.0000 C 0 0 0 0 0 0 3.5300 1.4700 0.0000 C 0 0 0 0 0 0 3.6300 0.4700 0.0000 O 0 0 0 0 0 0 4.6000 0.2600 0.0000 C 0 0 0 0 0 0 5.1100 1.1200 0.0000 C 0 0 0 0 0 0 4.4400 1.8700 0.0000 C 0 0 0 0 0 0 0.9500 2.9800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 23 24 1 0 23 31 2 0 24 25 1 0 25 26 1 0 26 27 1 0 26 30 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (6346) L431605 > (6346) C23H27N5O3 > (6346) 421.499267578125 > (6346) > (6346) 80 > (6346) B > (6346) 5 > (6346) MyriaScreenII > (6346) http://myriascreen.com/ > (6346) c12c(c(=O)n3c(n2)cccc3)cc(c(n1C1CCCCC1)=N)C(NCC1OCCC1)=O > (6346) (1-cyclohexyl-2-imino-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimidin -3-yl))-N-(oxolan-2-ylmethyl)carboxamide > (6346) 8 > (6346) 4 > (6346) 4 > (6346) -4.73463869094849 > (6346) 2.85488414764404 > (6346) 3 > (6346) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 -2.1700 1.2300 0.0000 C 0 0 0 0 0 0 -2.1700 2.2400 0.0000 C 0 0 0 0 0 0 -3.0400 2.7500 0.0000 C 0 0 0 0 0 0 -3.9100 2.2500 0.0000 N 0 0 0 0 0 0 -3.9100 1.2500 0.0000 C 0 0 0 0 0 0 -3.0500 0.7500 0.0000 N 0 0 0 0 0 0 -4.7700 0.7500 0.0000 C 0 0 0 0 0 0 -5.6300 1.2500 0.0000 C 0 0 0 0 0 0 -5.6300 2.2500 0.0000 C 0 0 0 0 0 0 -4.7700 2.7500 0.0000 C 0 0 0 0 0 0 -3.0300 3.7500 0.0000 O 0 0 0 0 0 0 -1.3000 2.7400 0.0000 C 0 0 0 0 0 0 -0.4400 2.2300 0.0000 C 0 0 0 0 0 0 -0.4400 1.2300 0.0000 C 0 0 0 0 0 0 -1.3200 0.7300 0.0000 N 0 0 0 0 0 0 -1.3200 -0.2700 0.0000 C 0 0 0 0 0 0 -2.1900 -0.7600 0.0000 C 0 0 0 0 0 0 -2.2000 -1.7600 0.0000 C 0 0 0 0 0 0 -3.0600 -2.2500 0.0000 N 0 0 0 0 0 0 -3.0700 -3.2600 0.0000 C 0 0 0 0 0 0 -3.9400 -3.7500 0.0000 C 0 0 0 0 0 0 -4.8100 -3.2400 0.0000 O 0 0 0 0 0 0 -4.7900 -2.2400 0.0000 C 0 0 0 0 0 0 -3.9300 -1.7500 0.0000 C 0 0 0 0 0 0 0.4200 0.7200 0.0000 N 0 0 0 0 0 0 0.4300 2.7300 0.0000 C 0 0 0 0 0 0 0.4400 3.7300 0.0000 O 0 0 0 0 0 0 1.3000 2.2200 0.0000 N 0 0 0 0 0 0 2.1700 2.7200 0.0000 C 0 0 0 0 0 0 3.0300 2.2200 0.0000 C 0 0 0 0 0 0 3.9000 2.7100 0.0000 C 0 0 0 0 0 0 4.7600 2.2000 0.0000 O 0 0 0 0 0 0 5.6300 2.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 26 1 0 14 15 1 0 14 25 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 M END > (6347) L431648 > (6347) C23H30N6O4 > (6347) 454.529235839844 > (6347) > (6347) 80 > (6347) C > (6347) 5 > (6347) MyriaScreenII > (6347) http://myriascreen.com/ > (6347) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CCCN1CCOCC1)=N)C(=O)NCCCOC > (6347) [2-imino-1-(3-morpholin-4-ylpropyl)-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2 ,3-d]pyrimidin-3-yl)]-N-(3-methoxypropyl)carboxamide > (6347) 10 > (6347) 4 > (6347) 8 > (6347) -4.14141798019409 > (6347) 0.309854477643967 > (6347) 4 > (6347) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4400 2.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.7500 0.0000 C 0 0 0 0 0 0 -2.1600 2.2500 0.0000 N 0 0 0 0 0 0 -2.1600 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 N 0 0 0 0 0 0 -3.0200 0.7500 0.0000 C 0 0 0 0 0 0 -3.8900 1.2500 0.0000 C 0 0 0 0 0 0 -3.8900 2.2500 0.0000 C 0 0 0 0 0 0 -3.0200 2.7500 0.0000 C 0 0 0 0 0 0 -1.3000 3.7500 0.0000 O 0 0 0 0 0 0 0.4300 2.7500 0.0000 C 0 0 0 0 0 0 1.3000 2.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 N 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.2900 -0.7500 0.0000 C 0 0 0 0 0 0 1.2900 -1.7500 0.0000 C 0 0 0 0 0 0 2.1500 -2.2500 0.0000 N 0 0 0 0 0 0 3.0200 -1.7500 0.0000 C 0 0 0 0 0 0 3.8900 -2.2500 0.0000 C 0 0 0 0 0 0 3.8900 -3.2500 0.0000 O 0 0 0 0 0 0 3.0100 -3.7500 0.0000 C 0 0 0 0 0 0 2.1500 -3.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.7500 0.0000 N 0 0 0 0 0 0 2.1700 2.7500 0.0000 C 0 0 0 0 0 0 3.0400 3.2600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 26 1 0 14 15 1 0 14 25 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 26 27 3 0 M END > (6348) L431680 > (6348) C19H20N6O2 > (6348) 364.407043457031 > (6348) > (6348) 80 > (6348) D > (6348) 5 > (6348) MyriaScreenII > (6348) http://myriascreen.com/ > (6348) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CCCN1CCOCC1)=N)C#N > (6348) 2-imino-1-(3-morpholin-4-ylpropyl)-5-oxo-1,6-dihydropyridino[1,2-a]pyridino[2, 3-d]pyrimidine-3-carbonitrile > (6348) 8 > (6348) 4 > (6348) 3 > (6348) -3.5363142490387 > (6348) -0.446283370256424 > (6348) 2 > (6348) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.0100 1.2400 0.0000 C 0 0 0 0 0 0 -0.0100 2.2400 0.0000 C 0 0 0 0 0 0 -0.8700 2.7500 0.0000 C 0 0 0 0 0 0 -1.7400 2.2500 0.0000 N 0 0 0 0 0 0 -1.7400 1.2400 0.0000 C 0 0 0 0 0 0 -0.8800 0.7500 0.0000 N 0 0 0 0 0 0 -2.6000 0.7600 0.0000 C 0 0 0 0 0 0 -3.4600 1.2400 0.0000 C 0 0 0 0 0 0 -3.4600 2.2500 0.0000 C 0 0 0 0 0 0 -2.6000 2.7500 0.0000 C 0 0 0 0 0 0 -0.8700 3.7500 0.0000 O 0 0 0 0 0 0 0.8600 2.7500 0.0000 C 0 0 0 0 0 0 1.7300 2.2300 0.0000 C 0 0 0 0 0 0 1.7300 1.2300 0.0000 C 0 0 0 0 0 0 0.8500 0.7400 0.0000 N 0 0 0 0 0 0 0.8500 -0.2600 0.0000 C 0 0 0 0 0 0 -0.0200 -0.7500 0.0000 C 0 0 0 0 0 0 -0.0300 -1.7600 0.0000 C 0 0 0 0 0 0 -0.9000 -2.2500 0.0000 N 0 0 0 0 0 0 -0.9000 -3.2500 0.0000 C 0 0 0 0 0 0 -1.7800 -3.7500 0.0000 C 0 0 0 0 0 0 -2.6400 -3.2400 0.0000 O 0 0 0 0 0 0 -2.6300 -2.2400 0.0000 C 0 0 0 0 0 0 -1.7600 -1.7500 0.0000 C 0 0 0 0 0 0 2.5900 0.7300 0.0000 N 0 0 0 0 0 0 2.6000 2.7300 0.0000 C 0 0 0 0 0 0 2.6000 3.7300 0.0000 O 0 0 0 0 0 0 3.4600 2.2200 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 26 1 0 14 15 1 0 14 25 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 26 27 2 0 26 28 1 0 M END > (6349) L431745 > (6349) C19H22N6O3 > (6349) 382.422332763672 > (6349) > (6349) 80 > (6349) E > (6349) 5 > (6349) MyriaScreenII > (6349) http://myriascreen.com/ > (6349) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CCCN1CCOCC1)=N)C(=O)N > (6349) 2-imino-1-(3-morpholin-4-ylpropyl)-5-oxo-1,6-dihydropyridino[1,2-a]pyridino[2, 3-d]pyrimidine-3-carboxamide > (6349) 9 > (6349) 4 > (6349) 4 > (6349) -3.42344999313354 > (6349) -0.444876819849014 > (6349) 3 > (6349) 3 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -1.2900 0.2900 0.0000 C 0 0 0 0 0 0 -1.3000 1.2900 0.0000 C 0 0 0 0 0 0 -2.1700 1.7900 0.0000 C 0 0 0 0 0 0 -3.0300 1.2900 0.0000 N 0 0 0 0 0 0 -3.0300 0.2900 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2100 0.0000 N 0 0 0 0 0 0 -3.8900 -0.2100 0.0000 C 0 0 0 0 0 0 -4.7600 0.2900 0.0000 C 0 0 0 0 0 0 -4.7600 1.2900 0.0000 C 0 0 0 0 0 0 -3.8900 1.7900 0.0000 C 0 0 0 0 0 0 -2.1700 2.7800 0.0000 O 0 0 0 0 0 0 -0.4400 1.7900 0.0000 C 0 0 0 0 0 0 0.4300 1.2900 0.0000 C 0 0 0 0 0 0 0.4300 0.2900 0.0000 C 0 0 0 0 0 0 -0.4400 -0.2100 0.0000 N 0 0 0 0 0 0 -0.4400 -1.2100 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7100 0.0000 C 0 0 0 0 0 0 -2.1800 -1.2100 0.0000 O 0 0 0 0 0 0 -2.9200 -1.8900 0.0000 C 0 0 0 0 0 0 -2.5100 -2.7800 0.0000 C 0 0 0 0 0 0 -1.5200 -2.6900 0.0000 C 0 0 0 0 0 0 1.3000 -0.2200 0.0000 N 0 0 0 0 0 0 1.3000 1.7900 0.0000 C 0 0 0 0 0 0 2.1600 1.2900 0.0000 N 0 0 0 0 0 0 2.1600 0.2900 0.0000 C 0 0 0 0 0 0 3.0200 -0.2200 0.0000 C 0 0 0 0 0 0 3.8900 0.2900 0.0000 C 0 0 0 0 0 0 4.7600 -0.2100 0.0000 C 0 0 0 0 0 0 4.7600 -1.2200 0.0000 C 0 0 0 0 0 0 3.8900 -1.7200 0.0000 C 0 0 0 0 0 0 3.0200 -1.2200 0.0000 C 0 0 0 0 0 0 1.3100 2.7800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 20 21 1 0 23 24 1 0 23 32 2 0 24 25 1 0 25 26 1 0 26 27 1 0 26 31 2 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 M END > (6350) L431842 > (6350) C24H19N5O3 > (6350) 425.446746826172 > (6350) > (6350) 80 > (6350) F > (6350) 5 > (6350) MyriaScreenII > (6350) http://myriascreen.com/ > (6350) c12c(c(=O)n3c(n2)cccc3)cc(c(n1Cc1occc1)=N)C(NCc1ccccc1)=O > (6350) [1-(2-furylmethyl)-2-imino-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyri midin-3-yl)]-N-benzylcarboxamide > (6350) 8 > (6350) 4 > (6350) 4 > (6350) -4.8256049156189 > (6350) 3.13386511802673 > (6350) 3 > (6350) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -0.4300 1.2400 0.0000 C 0 0 0 0 0 0 -0.4300 2.2400 0.0000 C 0 0 0 0 0 0 -1.3000 2.7400 0.0000 C 0 0 0 0 0 0 -2.1600 2.2400 0.0000 N 0 0 0 0 0 0 -2.1600 1.2400 0.0000 C 0 0 0 0 0 0 -1.3000 0.7400 0.0000 N 0 0 0 0 0 0 -3.0300 0.7400 0.0000 C 0 0 0 0 0 0 -3.9000 1.2400 0.0000 C 0 0 0 0 0 0 -3.9000 2.2400 0.0000 C 0 0 0 0 0 0 -3.0300 2.7400 0.0000 C 0 0 0 0 0 0 -1.3000 3.7400 0.0000 O 0 0 0 0 0 0 0.4300 2.7400 0.0000 C 0 0 0 0 0 0 1.3000 2.2400 0.0000 C 0 0 0 0 0 0 1.3000 1.2400 0.0000 C 0 0 0 0 0 0 0.4300 0.7400 0.0000 N 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 2.1600 -2.2400 0.0000 N 0 0 0 0 0 0 2.1600 -3.2400 0.0000 C 0 0 0 0 0 0 3.0200 -3.7400 0.0000 C 0 0 0 0 0 0 3.8900 -3.2400 0.0000 O 0 0 0 0 0 0 3.8900 -2.2400 0.0000 C 0 0 0 0 0 0 3.0200 -1.7400 0.0000 C 0 0 0 0 0 0 2.1700 0.7400 0.0000 N 0 0 0 0 0 0 2.1700 2.7400 0.0000 C 0 0 0 0 0 0 2.1700 3.7400 0.0000 O 0 0 0 0 0 0 3.0400 2.2400 0.0000 N 0 0 0 0 0 0 3.9000 2.7400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 26 1 0 14 15 1 0 14 25 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 26 27 2 0 26 28 1 0 28 29 1 0 M END > (6351) L431931 > (6351) C20H24N6O3 > (6351) 396.449188232422 > (6351) > (6351) 80 > (6351) G > (6351) 5 > (6351) MyriaScreenII > (6351) http://myriascreen.com/ > (6351) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CCCN1CCOCC1)=N)C(=O)NC > (6351) [2-imino-1-(3-morpholin-4-ylpropyl)-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2 ,3-d]pyrimidin-3-yl)]-N-methylcarboxamide > (6351) 9 > (6351) 4 > (6351) 4 > (6351) -3.77891445159912 > (6351) 5.83434663712978E-02 > (6351) 3 > (6351) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 1.4500 0.9700 0.0000 C 0 0 0 0 0 0 2.4500 0.9800 0.0000 C 0 0 0 0 0 0 2.7600 0.0200 0.0000 C 0 0 0 0 0 0 1.9500 -0.5600 0.0000 N 0 0 0 0 0 0 1.1400 0.0200 0.0000 C 0 0 0 0 0 0 0.2100 -0.3300 0.0000 C 0 0 0 0 0 0 0.0500 -1.3200 0.0000 C 0 0 0 0 0 0 -0.8900 -1.6700 0.0000 N 0 0 0 0 0 0 -1.6600 -1.0400 0.0000 C 0 0 0 0 0 0 -1.5000 -0.0400 0.0000 C 0 0 0 0 0 0 -0.5600 0.3100 0.0000 C 0 0 0 0 0 0 1.9600 -1.5600 0.0000 C 0 0 0 0 0 0 2.8200 -2.0600 0.0000 C 0 0 0 0 0 0 3.6900 -1.5600 0.0000 C 0 0 0 0 0 0 4.5500 -2.0600 0.0000 N 0 0 0 0 0 0 4.5500 -3.0600 0.0000 C 0 0 0 0 0 0 3.6800 -3.5600 0.0000 C 0 0 0 0 0 0 2.8200 -3.0600 0.0000 C 0 0 0 0 0 0 3.7100 -0.2800 0.0000 O 0 0 0 0 0 0 3.0500 1.7800 0.0000 O 0 0 0 0 0 0 0.9500 1.8400 0.0000 C 0 0 0 0 0 0 1.4600 2.7000 0.0000 C 0 0 0 0 0 0 0.9700 3.5600 0.0000 C 0 0 0 0 0 0 1.4800 4.4300 0.0000 C 0 0 0 0 0 0 2.4700 4.4200 0.0000 C 0 0 0 0 0 0 2.9800 5.2800 0.0000 O 0 0 0 0 0 0 2.4900 6.1500 0.0000 C 0 0 0 0 0 0 1.4900 6.1600 0.0000 C 0 0 0 0 0 0 3.0000 7.0200 0.0000 C 0 0 0 0 0 0 2.9700 3.5500 0.0000 C 0 0 0 0 0 0 2.4600 2.6900 0.0000 C 0 0 0 0 0 0 -0.0300 3.5800 0.0000 C 0 0 0 0 0 0 -0.0400 1.8400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 19 2 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 21 22 1 0 21 33 2 0 22 23 2 0 22 31 1 0 23 24 1 0 23 32 1 0 24 25 2 0 25 26 1 0 25 30 1 0 26 27 1 0 27 28 1 0 27 29 1 0 30 31 2 0 M END > (6352) L432180 > (6352) C26H25N3O4 > (6352) 443.502319335938 > (6352) > (6352) 80 > (6352) H > (6352) 5 > (6352) MyriaScreenII > (6352) http://myriascreen.com/ > (6352) C1(=C(C(=O)N(C1c1cnccc1)Cc1cnccc1)O)C(c1c(cc(cc1)OC(C)C)C)=O > (6352) 3-hydroxy-4-{[2-methyl-4-(methylethoxy)phenyl]carbonyl}-5-(3-pyridyl)-1-(3-pyr idylmethyl)-3-pyrrolin-2-one > (6352) 7 > (6352) 4 > (6352) 8 > (6352) -4.89491701126099 > (6352) 2.65384387969971 > (6352) 4 > (6352) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.2400 0.0000 C 0 0 0 0 0 0 -1.3000 1.2400 0.0000 C 0 0 0 0 0 0 -2.1700 1.7400 0.0000 C 0 0 0 0 0 0 -3.0300 1.2400 0.0000 N 0 0 0 0 0 0 -3.0300 0.2400 0.0000 C 0 0 0 0 0 0 -2.1800 -0.2600 0.0000 N 0 0 0 0 0 0 -3.8900 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 0.2400 0.0000 C 0 0 0 0 0 0 -4.7600 1.2400 0.0000 C 0 0 0 0 0 0 -3.8900 1.7500 0.0000 C 0 0 0 0 0 0 -3.8900 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1600 2.7400 0.0000 O 0 0 0 0 0 0 -0.4300 1.7400 0.0000 C 0 0 0 0 0 0 0.4300 1.2400 0.0000 C 0 0 0 0 0 0 0.4300 0.2200 0.0000 C 0 0 0 0 0 0 -0.4400 -0.2700 0.0000 N 0 0 0 0 0 0 -0.4500 -1.2700 0.0000 C 0 0 0 0 0 0 -1.2700 -1.8500 0.0000 C 0 0 0 0 0 0 -1.2800 -2.8600 0.0000 O 0 0 0 0 0 0 -2.2500 -3.1600 0.0000 C 0 0 0 0 0 0 -2.8200 -2.3400 0.0000 C 0 0 0 0 0 0 -2.2300 -1.5300 0.0000 C 0 0 0 0 0 0 1.3900 -0.0800 0.0000 N 0 0 0 0 0 0 1.3000 1.7200 0.0000 C 0 0 0 0 0 0 2.1600 1.2200 0.0000 N 0 0 0 0 0 0 3.0200 1.7100 0.0000 C 0 0 0 0 0 0 3.8800 1.2100 0.0000 C 0 0 0 0 0 0 4.7400 1.6900 0.0000 C 0 0 0 0 0 0 4.7600 2.6800 0.0000 C 0 0 0 0 0 0 3.8900 3.1900 0.0000 C 0 0 0 0 0 0 3.0300 2.7000 0.0000 C 0 0 0 0 0 0 1.3100 2.7200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 24 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 21 22 1 0 24 25 1 0 24 32 2 0 25 26 1 0 26 27 1 0 26 31 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 M END > (6353) L432725 > (6353) C24H25N5O3 > (6353) 431.494384765625 > (6353) > (6353) 80 > (6353) A > (6353) 6 > (6353) MyriaScreenII > (6353) http://myriascreen.com/ > (6353) c12c(c(=O)n3c(n2)c(ccc3)C)cc(c(n1Cc1occc1)=N)C(NC1CCCCC1)=O > (6353) N-cyclohexyl[1-(2-furylmethyl)-2-imino-10-methyl-5-oxo(1,6-dihydropyridino[2,3 -d]pyridino[1,2-a]pyrimidin-3-yl)]carboxamide > (6353) 8 > (6353) 4 > (6353) 4 > (6353) -5.11686706542969 > (6353) 4.04977941513062 > (6353) 3 > (6353) 2 $$$$ 12131116032D http://www.chemnavigator.com 37 41 0 0 0 0 0 0 0 0999 V2000 -1.7700 0.9200 0.0000 C 0 0 0 0 0 0 -1.7600 1.9200 0.0000 C 0 0 0 0 0 0 -2.6300 2.4300 0.0000 C 0 0 0 0 0 0 -3.4900 1.9300 0.0000 N 0 0 0 0 0 0 -3.5000 0.9200 0.0000 C 0 0 0 0 0 0 -2.6400 0.4200 0.0000 N 0 0 0 0 0 0 -4.3500 0.4200 0.0000 C 0 0 0 0 0 0 -5.2100 0.9200 0.0000 C 0 0 0 0 0 0 -5.2100 1.9300 0.0000 C 0 0 0 0 0 0 -4.3500 2.4300 0.0000 C 0 0 0 0 0 0 -4.3400 -0.5800 0.0000 C 0 0 0 0 0 0 -2.6200 3.4200 0.0000 O 0 0 0 0 0 0 -0.8900 2.4200 0.0000 C 0 0 0 0 0 0 -0.0300 1.9100 0.0000 C 0 0 0 0 0 0 -0.0300 0.9000 0.0000 C 0 0 0 0 0 0 -0.9000 0.4100 0.0000 N 0 0 0 0 0 0 -0.9000 -0.5900 0.0000 C 0 0 0 0 0 0 -0.0900 -1.1800 0.0000 C 0 0 0 0 0 0 0.8600 -0.8800 0.0000 C 0 0 0 0 0 0 1.4500 -1.7000 0.0000 N 0 0 0 0 0 0 2.4400 -1.6000 0.0000 C 0 0 0 0 0 0 3.0200 -2.4200 0.0000 C 0 0 0 0 0 0 2.6100 -3.3300 0.0000 O 0 0 0 0 0 0 1.6000 -3.4200 0.0000 C 0 0 0 0 0 0 1.0300 -2.6100 0.0000 C 0 0 0 0 0 0 0.9300 0.6000 0.0000 N 0 0 0 0 0 0 0.8400 2.4000 0.0000 C 0 0 0 0 0 0 0.8600 3.3900 0.0000 N 0 0 0 0 0 0 1.7400 3.8800 0.0000 C 0 0 0 0 0 0 1.7600 4.8700 0.0000 C 0 0 0 0 0 0 0.9400 5.4400 0.0000 C 0 0 0 0 0 0 1.0100 6.4400 0.0000 C 0 0 0 0 0 0 1.9100 6.8700 0.0000 C 0 0 0 0 0 0 2.7400 6.3000 0.0000 C 0 0 0 0 0 0 2.6600 5.3000 0.0000 C 0 0 0 0 0 0 2.5900 3.3500 0.0000 C 0 0 0 0 0 0 1.6900 1.8900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 27 1 0 15 16 1 0 15 26 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 27 28 1 0 27 37 2 0 28 29 1 0 29 30 1 0 29 36 1 0 30 31 1 0 30 35 2 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 M END > (6354) L432733 > (6354) C28H32N6O3 > (6354) 500.600708007813 > (6354) > (6354) 80 > (6354) B > (6354) 6 > (6354) MyriaScreenII > (6354) http://myriascreen.com/ > (6354) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CCCN1CCOCC1)=N)C(NC(c1ccccc1)C)=O > (6354) [2-imino-10-methyl-1-(3-morpholin-4-ylpropyl)-5-oxo(1,6-dihydropyridino[2,3-d] pyridino[1,2-a]pyrimidin-3-yl)]-N-(phenylethyl)carboxamide > (6354) 9 > (6354) 4 > (6354) 5 > (6354) -5.23970460891724 > (6354) 3.06181979179382 > (6354) 3 > (6354) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.0100 -0.2000 0.0000 C 0 0 0 0 0 0 -0.0100 0.8000 0.0000 C 0 0 0 0 0 0 -0.8700 1.3000 0.0000 C 0 0 0 0 0 0 -1.7300 0.8000 0.0000 N 0 0 0 0 0 0 -1.7300 -0.2000 0.0000 C 0 0 0 0 0 0 -0.8800 -0.7000 0.0000 N 0 0 0 0 0 0 -2.5900 -0.6900 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2000 0.0000 C 0 0 0 0 0 0 -3.4600 0.8000 0.0000 C 0 0 0 0 0 0 -2.5900 1.3100 0.0000 C 0 0 0 0 0 0 -2.5900 -1.6900 0.0000 C 0 0 0 0 0 0 -0.8600 2.3000 0.0000 O 0 0 0 0 0 0 0.8600 1.3000 0.0000 C 0 0 0 0 0 0 1.7300 0.8000 0.0000 C 0 0 0 0 0 0 1.7300 -0.2200 0.0000 C 0 0 0 0 0 0 0.8600 -0.7000 0.0000 N 0 0 0 0 0 0 0.8500 -1.7000 0.0000 C 0 0 0 0 0 0 1.6600 -2.3000 0.0000 C 0 0 0 0 0 0 2.6200 -2.0000 0.0000 C 0 0 0 0 0 0 -0.0500 -2.1600 0.0000 C 0 0 0 0 0 0 2.6800 -0.5200 0.0000 N 0 0 0 0 0 0 2.5900 1.2900 0.0000 C 0 0 0 0 0 0 3.4600 1.7800 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 22 1 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 17 20 1 0 18 19 1 0 22 23 3 0 M END > (6355) L432741 > (6355) C17H17N5O > (6355) 307.355072021484 > (6355) > (6355) 80 > (6355) C > (6355) 6 > (6355) MyriaScreenII > (6355) http://myriascreen.com/ > (6355) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2C(CC)C)=N)C#N > (6355) 2-imino-10-methyl-1-(methylpropyl)-5-oxo-1,6-dihydropyridino[2,3-d]pyridino[1, 2-a]pyrimidine-3-carbonitrile > (6355) 6 > (6355) 4 > (6355) 2 > (6355) -3.86975407600403 > (6355) 1.55669605731964 > (6355) 1 > (6355) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -1.6500 0.4900 0.0000 C 0 0 0 0 0 0 -1.6500 1.5000 0.0000 C 0 0 0 0 0 0 -2.5300 2.0000 0.0000 C 0 0 0 0 0 0 -3.3900 1.5000 0.0000 N 0 0 0 0 0 0 -3.3900 0.5000 0.0000 C 0 0 0 0 0 0 -2.5300 -0.0100 0.0000 N 0 0 0 0 0 0 -4.2600 0.0000 0.0000 C 0 0 0 0 0 0 -5.1200 0.5000 0.0000 C 0 0 0 0 0 0 -5.1200 1.5000 0.0000 C 0 0 0 0 0 0 -4.2600 2.0100 0.0000 C 0 0 0 0 0 0 -2.5200 3.0100 0.0000 O 0 0 0 0 0 0 -0.7900 1.9900 0.0000 C 0 0 0 0 0 0 0.0800 1.4900 0.0000 C 0 0 0 0 0 0 0.0800 0.4800 0.0000 C 0 0 0 0 0 0 -0.8000 -0.0100 0.0000 N 0 0 0 0 0 0 -0.8000 -1.0200 0.0000 C 0 0 0 0 0 0 -1.6700 -1.5100 0.0000 C 0 0 0 0 0 0 -1.6800 -2.5100 0.0000 O 0 0 0 0 0 0 -2.5400 -3.0100 0.0000 C 0 0 0 0 0 0 0.9400 -0.0300 0.0000 N 0 0 0 0 0 0 0.9500 1.9900 0.0000 C 0 0 0 0 0 0 1.8100 1.4900 0.0000 N 0 0 0 0 0 0 2.6800 1.9800 0.0000 C 0 0 0 0 0 0 3.5400 1.4800 0.0000 C 0 0 0 0 0 0 3.6500 0.4900 0.0000 O 0 0 0 0 0 0 4.6200 0.2800 0.0000 C 0 0 0 0 0 0 5.1200 1.1400 0.0000 C 0 0 0 0 0 0 4.4500 1.8800 0.0000 C 0 0 0 0 0 0 0.9600 2.9900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 21 1 0 14 15 1 0 14 20 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 21 22 1 0 21 29 2 0 22 23 1 0 23 24 1 0 24 25 1 0 24 28 2 0 25 26 1 0 26 27 2 0 27 28 1 0 M END > (6356) L434736 > (6356) C20H19N5O4 > (6356) 393.402160644531 > (6356) > (6356) 80 > (6356) D > (6356) 6 > (6356) MyriaScreenII > (6356) http://myriascreen.com/ > (6356) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CCOC)=N)C(NCc1occc1)=O > (6356) N-(2-furylmethyl)[2-imino-1-(2-methoxyethyl)-5-oxo(1,6-dihydropyridino[1,2-a]p yridino[2,3-d]pyrimidin-3-yl)]carboxamide > (6356) 9 > (6356) 4 > (6356) 6 > (6356) -3.95129013061523 > (6356) 0.905425846576691 > (6356) 4 > (6356) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.6600 1.7200 0.0000 C 0 0 0 0 0 0 0.3200 1.8800 0.0000 C 0 0 0 0 0 0 0.7900 1.0100 0.0000 C 0 0 0 0 0 0 0.1000 0.2700 0.0000 N 0 0 0 0 0 0 -0.8100 0.7200 0.0000 C 0 0 0 0 0 0 -1.6700 0.2200 0.0000 C 0 0 0 0 0 0 -2.6400 0.4800 0.0000 C 0 0 0 0 0 0 -3.3500 -0.2300 0.0000 C 0 0 0 0 0 0 -3.0900 -1.1900 0.0000 N 0 0 0 0 0 0 -2.1200 -1.4600 0.0000 C 0 0 0 0 0 0 -1.4100 -0.7500 0.0000 C 0 0 0 0 0 0 0.2800 -0.7100 0.0000 C 0 0 0 0 0 0 1.2100 -1.0600 0.0000 C 0 0 0 0 0 0 1.3900 -2.0400 0.0000 C 0 0 0 0 0 0 2.3200 -2.3800 0.0000 N 0 0 0 0 0 0 2.6000 -3.3300 0.0000 C 0 0 0 0 0 0 3.6000 -3.3700 0.0000 N 0 0 0 0 0 0 3.9400 -2.4300 0.0000 C 0 0 0 0 0 0 3.1500 -1.8100 0.0000 C 0 0 0 0 0 0 1.8000 0.8900 0.0000 O 0 0 0 0 0 0 0.7800 2.7800 0.0000 O 0 0 0 0 0 0 -1.3700 2.4100 0.0000 C 0 0 0 0 0 0 -1.1200 3.3800 0.0000 C 0 0 0 0 0 0 -0.1500 3.6500 0.0000 O 0 0 0 0 0 0 -0.1000 4.6400 0.0000 C 0 0 0 0 0 0 -1.0300 4.9900 0.0000 C 0 0 0 0 0 0 -1.6600 4.2100 0.0000 C 0 0 0 0 0 0 -2.3200 2.1400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 20 2 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 18 19 2 0 22 23 1 0 22 28 2 0 23 24 1 0 23 27 2 0 24 25 1 0 25 26 2 0 26 27 1 0 M END > (6357) L435708 > (6357) C20H18N4O4 > (6357) 378.387481689453 > (6357) > (6357) 80 > (6357) E > (6357) 6 > (6357) MyriaScreenII > (6357) http://myriascreen.com/ > (6357) C1(=C(C(=O)N(C1c1ccncc1)CCCn1cncc1)O)C(c1occc1)=O > (6357) 4-(2-furylcarbonyl)-3-hydroxy-1-(3-imidazolylpropyl)-5-(4-pyridyl)-3-pyrrolin- 2-one > (6357) 8 > (6357) 4 > (6357) 7 > (6357) -3.97183060646057 > (6357) 0.935650944709778 > (6357) 4 > (6357) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -0.5300 1.1000 0.0000 C 0 0 0 0 0 0 -0.4700 2.1000 0.0000 C 0 0 0 0 0 0 0.5000 2.3500 0.0000 C 0 0 0 0 0 0 1.0300 1.5000 0.0000 N 0 0 0 0 0 0 0.4000 0.7300 0.0000 C 0 0 0 0 0 0 0.6500 -0.2400 0.0000 C 0 0 0 0 0 0 1.6100 -0.5000 0.0000 C 0 0 0 0 0 0 1.8600 -1.4700 0.0000 C 0 0 0 0 0 0 1.1400 -2.1700 0.0000 C 0 0 0 0 0 0 0.1800 -1.8900 0.0000 C 0 0 0 0 0 0 -0.0700 -0.9300 0.0000 C 0 0 0 0 0 0 -0.5400 -2.6000 0.0000 O 0 0 0 0 0 0 -1.5000 -2.3300 0.0000 C 0 0 0 0 0 0 1.3900 -3.1400 0.0000 O 0 0 0 0 0 0 0.6700 -3.8400 0.0000 C 0 0 0 0 0 0 2.8200 -1.7300 0.0000 O 0 0 0 0 0 0 3.0700 -2.7000 0.0000 C 0 0 0 0 0 0 2.0300 1.4400 0.0000 C 0 0 0 0 0 0 2.5900 2.2700 0.0000 C 0 0 0 0 0 0 3.5800 2.3200 0.0000 O 0 0 0 0 0 0 3.8500 3.2700 0.0000 C 0 0 0 0 0 0 3.0200 3.8400 0.0000 C 0 0 0 0 0 0 2.2300 3.2100 0.0000 C 0 0 0 0 0 0 0.8700 3.2800 0.0000 O 0 0 0 0 0 0 -1.2400 2.7300 0.0000 O 0 0 0 0 0 0 -1.3800 0.5600 0.0000 C 0 0 0 0 0 0 -2.2600 1.0300 0.0000 C 0 0 0 0 0 0 -3.1600 0.5900 0.0000 S 0 0 0 0 0 0 -3.8500 1.3000 0.0000 C 0 0 0 0 0 0 -3.3900 2.1900 0.0000 C 0 0 0 0 0 0 -2.4100 2.0200 0.0000 C 0 0 0 0 0 0 -1.3300 -0.4300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 26 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 24 2 0 4 5 1 0 4 18 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 12 1 0 12 13 1 0 14 15 1 0 16 17 1 0 18 19 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 22 23 1 0 26 27 1 0 26 32 2 0 27 28 1 0 27 31 2 0 28 29 1 0 29 30 2 0 30 31 1 0 M END > (6358) L436070 > (6358) C23H21NO7S > (6358) 455.48828125 > (6358) > (6358) 80 > (6358) F > (6358) 6 > (6358) MyriaScreenII > (6358) http://myriascreen.com/ > (6358) C1(=C(C(=O)N(C1c1cc(OC)c(c(c1)OC)OC)Cc1occc1)O)C(c1sccc1)=O > (6358) 1-(2-furylmethyl)-3-hydroxy-4-(2-thienylcarbonyl)-5-(3,4,5-trimethoxyphenyl)-3 -pyrrolin-2-one > (6358) 8 > (6358) 4 > (6358) 7 > (6358) -4.94460773468018 > (6358) 3.39546227455139 > (6358) 7 > (6358) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -0.7300 1.5200 0.0000 C 0 0 0 0 0 0 -0.6700 2.5100 0.0000 C 0 0 0 0 0 0 0.3000 2.7700 0.0000 C 0 0 0 0 0 0 0.8400 1.9200 0.0000 N 0 0 0 0 0 0 0.2000 1.1500 0.0000 C 0 0 0 0 0 0 0.4400 0.1800 0.0000 C 0 0 0 0 0 0 1.4100 -0.0900 0.0000 C 0 0 0 0 0 0 1.6600 -1.0500 0.0000 C 0 0 0 0 0 0 0.9400 -1.7600 0.0000 C 0 0 0 0 0 0 1.1800 -2.7300 0.0000 O 0 0 0 0 0 0 2.1500 -3.0000 0.0000 C 0 0 0 0 0 0 2.8500 -2.3100 0.0000 C 0 0 0 0 0 0 3.8100 -2.5600 0.0000 C 0 0 0 0 0 0 4.0600 -3.5400 0.0000 C 0 0 0 0 0 0 3.3500 -4.2300 0.0000 C 0 0 0 0 0 0 2.3900 -3.9700 0.0000 C 0 0 0 0 0 0 -0.0300 -1.4900 0.0000 C 0 0 0 0 0 0 -0.2700 -0.5200 0.0000 C 0 0 0 0 0 0 1.8300 1.8500 0.0000 C 0 0 0 0 0 0 2.3900 2.6800 0.0000 C 0 0 0 0 0 0 3.3800 2.7100 0.0000 O 0 0 0 0 0 0 3.6600 3.6700 0.0000 C 0 0 0 0 0 0 2.8300 4.2300 0.0000 C 0 0 0 0 0 0 2.0400 3.6100 0.0000 C 0 0 0 0 0 0 0.6600 3.6900 0.0000 O 0 0 0 0 0 0 -1.4400 3.1500 0.0000 O 0 0 0 0 0 0 -1.5800 0.9800 0.0000 C 0 0 0 0 0 0 -2.4700 1.4400 0.0000 C 0 0 0 0 0 0 -3.3600 1.0000 0.0000 S 0 0 0 0 0 0 -4.0600 1.7200 0.0000 C 0 0 0 0 0 0 -3.6000 2.6000 0.0000 C 0 0 0 0 0 0 -2.6100 2.4400 0.0000 C 0 0 0 0 0 0 -1.5400 -0.0200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 27 1 0 2 3 1 0 2 26 1 0 3 4 1 0 3 25 2 0 4 5 1 0 4 19 1 0 5 6 1 0 6 7 1 0 6 18 2 0 7 8 2 0 8 9 1 0 9 10 1 0 9 17 2 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 1 0 19 20 1 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 2 0 23 24 1 0 27 28 1 0 27 33 2 0 28 29 1 0 28 32 2 0 29 30 1 0 30 31 2 0 31 32 1 0 M END > (6359) L436178 > (6359) C26H19NO5S > (6359) 457.506591796875 > (6359) > (6359) 80 > (6359) G > (6359) 6 > (6359) MyriaScreenII > (6359) http://myriascreen.com/ > (6359) C1(=C(C(=O)N(C1c1ccc(Oc2ccccc2)cc1)Cc1occc1)O)C(c1sccc1)=O > (6359) 1-(2-furylmethyl)-3-hydroxy-5-(4-phenoxyphenyl)-4-(2-thienylcarbonyl)-3-pyrrol in-2-one > (6359) 6 > (6359) 4 > (6359) 5 > (6359) -5.70522928237915 > (6359) 5.49614477157593 > (6359) 5 > (6359) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.1900 -1.7600 0.0000 C 0 0 0 0 0 0 0.5600 -0.8400 0.0000 C 0 0 0 0 0 0 0.0400 0.0300 0.0000 C 0 0 0 0 0 0 0.7000 0.7700 0.0000 N 0 0 0 0 0 0 1.6100 0.3800 0.0000 C 0 0 0 0 0 0 1.5300 -0.6000 0.0000 S 0 0 0 0 0 0 2.4800 0.9100 0.0000 S 0 0 0 0 0 0 0.5100 1.7500 0.0000 C 0 0 0 0 0 0 1.2500 2.4600 0.0000 C 0 0 0 0 0 0 0.8100 3.3600 0.0000 S 0 0 0 0 0 0 0.6800 4.3400 0.0000 O 0 0 0 0 0 0 1.7400 3.7200 0.0000 O 0 0 0 0 0 0 -0.1700 3.2300 0.0000 C 0 0 0 0 0 0 -0.3600 2.2300 0.0000 C 0 0 0 0 0 0 -0.9700 0.1200 0.0000 O 0 0 0 0 0 0 0.7800 -2.5700 0.0000 C 0 0 0 0 0 0 0.1900 -3.3900 0.0000 N 0 0 0 0 0 0 -0.7600 -3.0800 0.0000 C 0 0 0 0 0 0 -0.7600 -2.0800 0.0000 C 0 0 0 0 0 0 -1.6100 -1.5800 0.0000 C 0 0 0 0 0 0 -2.4800 -2.0800 0.0000 C 0 0 0 0 0 0 -2.4800 -3.0800 0.0000 C 0 0 0 0 0 0 -1.6100 -3.5700 0.0000 C 0 0 0 0 0 0 0.5000 -4.3400 0.0000 C 0 0 0 0 0 0 1.7800 -2.5700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 16 1 0 1 19 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 15 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 8 14 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 16 17 1 0 16 25 2 0 17 18 1 0 17 24 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (6360) L436569 > (6360) C16H14N2O4S3 > (6360) 394.496246337891 > (6360) > (6360) 80 > (6360) H > (6360) 6 > (6360) MyriaScreenII > (6360) http://myriascreen.com/ > (6360) C1(=C2\C(N(C3CS(=O)(=O)CC3)C(S2)=S)=O)/C(N(C)c2c1cccc2)=O > (6360) 3-[5-(1-methyl-2-oxobenzo[d]azolidin-3-ylidene)-4-oxo-2-thioxo-1,3-thiazolidin -3-yl]thiolane-1,1-dione > (6360) 6 > (6360) 4 > (6360) 1 > (6360) -3.8395402431488 > (6360) 0.317123025655746 > (6360) 4 > (6360) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.4200 -0.2600 0.0000 C 0 0 0 0 0 0 -1.4200 -1.1700 0.0000 C 0 0 0 0 0 0 -0.5700 -1.6600 0.0000 N 0 0 0 0 0 0 -2.2300 -1.6400 0.0000 S 0 0 0 0 0 0 -3.0400 -1.1700 0.0000 C 0 0 0 0 0 0 -3.0400 -0.2600 0.0000 C 0 0 0 0 0 0 -3.8600 0.2100 0.0000 C 0 0 0 0 0 0 -4.6700 -0.2600 0.0000 C 0 0 0 0 0 0 -4.6700 -1.1700 0.0000 C 0 0 0 0 0 0 -3.8600 -1.6400 0.0000 C 0 0 0 0 0 0 -0.5600 0.2100 0.0000 C 0 0 0 0 0 0 0.3000 -0.3100 0.0000 N 0 0 0 0 0 0 1.1700 0.2100 0.0000 C 0 0 0 0 0 0 2.0800 -0.3500 0.0000 C 0 0 0 0 0 0 2.9300 0.1400 0.0000 C 0 0 0 0 0 0 2.9300 1.1500 0.0000 C 0 0 0 0 0 0 3.7900 1.6600 0.0000 C 0 0 0 0 0 0 4.6700 1.1500 0.0000 C 0 0 0 0 0 0 4.6700 0.1400 0.0000 C 0 0 0 0 0 0 3.7900 -0.3500 0.0000 C 0 0 0 0 0 0 -0.5600 1.1800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 21 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (6361) ST032220 > (6361) C17H20N2OS > (6361) 300.424682617188 > (6361) > (6361) 80 > (6361) A > (6361) 7 > (6361) MyriaScreenII > (6361) http://myriascreen.com/ > (6361) c1(c(sc2c1CCCC2)N)C(=O)NCCc1ccccc1 > (6361) (2-amino(4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl))-N-(2-phenylethyl)carboxamid e > (6361) 3 > (6361) 4 > (6361) 3 > (6361) -4.60889673233032 > (6361) 4.51157283782959 > (6361) 1 > (6361) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.5900 0.0900 0.0000 C 0 0 0 0 0 0 0.0400 0.8700 0.0000 C 0 0 0 0 0 0 -0.9100 0.5600 0.0000 C 0 0 0 0 0 0 -0.9100 -0.4300 0.0000 C 0 0 0 0 0 0 -1.7500 -0.9100 0.0000 N 0 0 0 0 0 0 -2.6100 -0.4300 0.0000 C 0 0 0 0 0 0 -2.6100 0.5600 0.0000 C 0 0 0 0 0 0 -1.7500 1.0800 0.0000 C 0 0 0 0 0 0 -1.7500 2.0800 0.0000 C 0 0 0 0 0 0 -2.6100 2.5500 0.0000 O 0 0 0 0 0 0 -3.5600 1.8500 0.0000 C 0 0 0 0 0 0 -3.4800 -0.9500 0.0000 C 0 0 0 0 0 0 0.0400 -0.7400 0.0000 O 0 0 0 0 0 0 0.3600 1.8600 0.0000 N 0 0 0 0 0 0 1.6000 0.0400 0.0000 C 0 0 0 0 0 0 2.0900 -0.8200 0.0000 C 0 0 0 0 0 0 3.0700 -0.8200 0.0000 C 0 0 0 0 0 0 3.5600 -1.6900 0.0000 C 0 0 0 0 0 0 3.0700 -2.5500 0.0000 C 0 0 0 0 0 0 2.0900 -2.5100 0.0000 C 0 0 0 0 0 0 1.6000 -1.6400 0.0000 C 0 0 0 0 0 0 2.0900 0.9100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 13 1 0 1 15 1 0 2 3 1 0 2 14 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 13 1 0 5 6 2 0 6 7 1 0 6 12 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 15 16 1 0 15 22 2 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (6362) ST032247 > (6362) C17H16N2O3 > (6362) 296.325714111328 > (6362) > (6362) 80 > (6362) B > (6362) 7 > (6362) MyriaScreenII > (6362) http://myriascreen.com/ > (6362) c1(c(c2c(cc(nc2o1)C)COC)N)C(=O)c1ccccc1 > (6362) 3-amino-4-(methoxymethyl)-6-methylfurano[2,3-b]pyridin-2-yl phenyl ketone > (6362) 5 > (6362) 4 > (6362) 3 > (6362) -4.12669610977173 > (6362) 2.74648475646973 > (6362) 3 > (6362) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.7500 0.4500 0.0000 C 0 0 0 0 0 0 -2.6400 0.9700 0.0000 C 0 0 0 0 0 0 -3.4900 0.4500 0.0000 N 0 0 0 0 0 0 -3.4600 -0.5600 0.0000 C 0 0 0 0 0 0 -2.6400 -1.0400 0.0000 N 0 0 0 0 0 0 -1.7500 -0.5300 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0400 0.0000 N 0 0 0 0 0 0 0.0200 -0.5300 0.0000 O 0 0 0 0 0 0 0.8700 -1.0100 0.0000 C 0 0 0 0 0 0 1.7500 -0.5000 0.0000 C 0 0 0 0 0 0 2.6100 -0.9800 0.0000 C 0 0 0 0 0 0 3.4900 -0.4600 0.0000 C 0 0 0 0 0 0 3.4900 0.5400 0.0000 C 0 0 0 0 0 0 2.6100 1.0000 0.0000 C 0 0 0 0 0 0 1.7200 0.5100 0.0000 C 0 0 0 0 0 0 0.8500 -2.0000 0.0000 O 0 0 0 0 0 0 -2.4200 1.9400 0.0000 N 0 0 0 0 0 0 -1.4500 2.0000 0.0000 O 0 0 0 0 0 0 -1.0200 1.1200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 2 0 2 3 1 0 2 17 2 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 16 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 1 0 18 19 1 0 M END > (6363) ST032272 > (6363) C11H7N5O3 > (6363) 257.208465576172 > (6363) > (6363) 80 > (6363) C > (6363) 7 > (6363) MyriaScreenII > (6363) http://myriascreen.com/ > (6363) c/12c(non2)nc[nH]c1=N/OC(=O)c1ccccc1 > (6363) 6-hydro-1,2,5-oxadiazolo[3,4-e]pyrimidin-7-ylideneazamethyl benzoate > (6363) 8 > (6363) 4 > (6363) 2 > (6363) -3.31151080131531 > (6363) 1.30652189254761 > (6363) 3 > (6363) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 30 0 0 0 0 0 0 0 0999 V2000 -0.4500 -2.0200 0.0000 C 0 0 0 0 0 0 -0.3600 -1.0400 0.0000 N 0 0 0 0 0 0 -1.2600 -0.6800 0.0000 C 0 0 0 0 0 0 -1.8800 -1.4300 0.0000 C 0 0 0 0 0 0 -1.3600 -2.2700 0.0000 S 0 0 0 0 0 0 -2.8800 -1.2900 0.0000 C 0 0 0 0 0 0 -3.2000 -0.3300 0.0000 C 0 0 0 0 0 0 -2.5900 0.4100 0.0000 C 0 0 0 0 0 0 -1.5900 0.2700 0.0000 C 0 0 0 0 0 0 0.2800 -2.6900 0.0000 S 0 0 0 0 0 0 1.2200 -2.3600 0.0000 C 0 0 0 0 0 0 1.9800 -1.7300 0.0000 C 0 0 0 0 0 0 2.8900 -2.0700 0.0000 O 0 0 0 0 0 0 1.8200 -0.7300 0.0000 N 0 0 0 0 0 0 2.5800 -0.0900 0.0000 C 0 0 0 0 0 0 3.0600 0.7600 0.0000 C 0 0 0 0 0 0 2.5500 1.6200 0.0000 C 0 0 0 0 0 0 1.8900 2.0500 0.0000 C 0 0 0 0 0 0 2.1000 2.9600 0.0000 C 0 0 0 0 0 0 3.0800 3.0400 0.0000 C 0 0 0 0 0 0 3.9500 2.6200 0.0000 C 0 0 0 0 0 0 4.0300 1.6400 0.0000 C 0 0 0 0 0 0 4.7800 3.1800 0.0000 C 0 0 0 0 0 0 3.6800 3.0700 0.0000 C 0 0 0 0 0 0 3.4300 2.1100 0.0000 C 0 0 0 0 0 0 2.8500 3.6200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 22 1 0 17 25 1 0 18 19 1 0 19 20 1 0 19 26 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 M END > (6364) ST032624 > (6364) C21H26N2OS2 > (6364) 386.582305908203 > (6364) > (6364) 80 > (6364) D > (6364) 7 > (6364) MyriaScreenII > (6364) http://myriascreen.com/ > (6364) c1(nc2ccccc2s1)SCC(=O)NCCC12CC3CC(C2)CC(C1)C3 > (6364) N-(2-adamantanylethyl)-2-benzothiazol-2-ylthioacetamide > (6364) 3 > (6364) 3 > (6364) 5 > (6364) -6.13570594787598 > (6364) 7.82101345062256 > (6364) 1 > (6364) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 2.9200 -0.5300 0.0000 S 0 0 0 0 0 0 3.9300 -0.7900 0.0000 N 0 0 0 0 0 0 4.6100 -0.0800 0.0000 C 0 0 0 0 0 0 5.5800 -0.3100 0.0000 N 0 0 0 0 0 0 6.2800 0.4400 0.0000 C 0 0 0 0 0 0 5.9900 1.3600 0.0000 C 0 0 0 0 0 0 4.9900 1.6000 0.0000 C 0 0 0 0 0 0 4.3200 0.8900 0.0000 N 0 0 0 0 0 0 1.9100 -0.3100 0.0000 C 0 0 0 0 0 0 1.2600 -1.0500 0.0000 C 0 0 0 0 0 0 0.2900 -0.8700 0.0000 C 0 0 0 0 0 0 -0.0600 0.0500 0.0000 C 0 0 0 0 0 0 -1.0500 0.2500 0.0000 N 0 0 0 0 0 0 -1.7000 -0.4900 0.0000 C 0 0 0 0 0 0 -1.3900 -1.4400 0.0000 O 0 0 0 0 0 0 -2.6900 -0.3100 0.0000 C 0 0 0 0 0 0 -3.3700 -1.0500 0.0000 O 0 0 0 0 0 0 -4.3100 -0.8500 0.0000 C 0 0 0 0 0 0 -4.6300 0.0700 0.0000 C 0 0 0 0 0 0 -5.6000 0.2800 0.0000 C 0 0 0 0 0 0 -6.2800 -0.4500 0.0000 C 0 0 0 0 0 0 -5.9400 -1.4100 0.0000 C 0 0 0 0 0 0 -4.9600 -1.6000 0.0000 C 0 0 0 0 0 0 0.5800 0.8100 0.0000 C 0 0 0 0 0 0 1.5600 0.6300 0.0000 C 0 0 0 0 0 0 2.7000 -1.5500 0.0000 O 0 0 0 0 0 0 3.1700 0.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 26 2 0 1 27 2 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 2 0 9 25 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 24 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 25 2 0 M END > (6365) ST032776 > (6365) C18H16N4O4S > (6365) 384.415588378906 > (6365) > (6365) 80 > (6365) E > (6365) 7 > (6365) MyriaScreenII > (6365) http://myriascreen.com/ > (6365) S(Nc1ncccn1)(c1ccc(NC(=O)COc2ccccc2)cc1)(=O)=O > (6365) 2-phenoxy-N-{4-[(pyrimidin-2-ylamino)sulfonyl]phenyl}acetamide > (6365) 8 > (6365) 4 > (6365) 2 > (6365) -3.91000413894653 > (6365) 1.11880970001221 > (6365) 4 > (6365) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.3100 -0.0700 0.0000 C 0 0 0 0 0 0 -3.8100 0.7900 0.0000 N 0 0 0 0 0 0 -3.3100 1.6600 0.0000 O 0 0 0 0 0 0 -4.8100 0.7900 0.0000 O 0 0 0 0 0 0 -2.3400 -0.1600 0.0000 C 0 0 0 0 0 0 -2.1300 -1.1300 0.0000 N 0 0 0 0 0 0 -2.9900 -1.6600 0.0000 N 0 0 0 0 0 0 -3.7200 -0.9500 0.0000 C 0 0 0 0 0 0 -1.2700 -1.6600 0.0000 C 0 0 0 0 0 0 -0.4100 -1.1300 0.0000 C 0 0 0 0 0 0 0.4800 -1.6600 0.0000 N 0 0 0 0 0 0 1.3400 -1.1300 0.0000 C 0 0 0 0 0 0 2.2000 -1.6300 0.0000 C 0 0 0 0 0 0 3.0600 -1.1300 0.0000 C 0 0 0 0 0 0 3.0600 -0.1400 0.0000 C 0 0 0 0 0 0 2.2000 0.3600 0.0000 C 0 0 0 0 0 0 1.3400 -0.1400 0.0000 C 0 0 0 0 0 0 3.9400 0.3900 0.0000 O 0 0 0 0 0 0 4.8100 -0.1100 0.0000 C 0 0 0 0 0 0 -0.4100 -0.1400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 8 1 0 2 3 1 0 2 4 2 0 5 6 1 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 10 11 1 0 10 20 2 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 18 19 1 0 M CHG 2 2 1 3 -1 M END > (6366) ST032947 > (6366) C12H12N4O4 > (6366) 276.251831054688 > (6366) > (6366) 80 > (6366) F > (6366) 7 > (6366) MyriaScreenII > (6366) http://myriascreen.com/ > (6366) c1([N+]([O-])=O)cn(CC(Nc2ccc(cc2)OC)=O)nc1 > (6366) N-(4-methoxyphenyl)-2-(4-nitropyrazolyl)acetamide > (6366) 8 > (6366) 4 > (6366) 2 > (6366) -3.27133750915527 > (6366) 0.783922612667084 > (6366) 4 > (6366) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.3800 -0.9800 0.0000 C 0 0 0 0 0 0 0.5700 -0.4200 0.0000 C 0 0 0 0 0 0 -0.2400 -0.9800 0.0000 C 0 0 0 0 0 0 0.0700 -1.9600 0.0000 N 0 0 0 0 0 0 1.0700 -1.9600 0.0000 N 0 0 0 0 0 0 -1.1800 -0.6300 0.0000 C 0 0 0 0 0 0 -1.3400 0.3500 0.0000 C 0 0 0 0 0 0 -0.5800 0.9800 0.0000 O 0 0 0 0 0 0 -0.7400 1.9600 0.0000 C 0 0 0 0 0 0 -2.3000 0.7000 0.0000 C 0 0 0 0 0 0 -3.0700 0.0400 0.0000 C 0 0 0 0 0 0 -2.8800 -0.9400 0.0000 C 0 0 0 0 0 0 -1.9400 -1.2800 0.0000 C 0 0 0 0 0 0 2.3100 -0.6300 0.0000 C 0 0 0 0 0 0 3.0700 -1.2700 0.0000 O 0 0 0 0 0 0 2.4700 0.3400 0.0000 O 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 6 13 2 0 7 8 1 0 7 10 2 0 8 9 1 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 2 0 14 16 1 0 16 17 1 0 M END > (6367) ST032954 > (6367) C12H12N2O3 > (6367) 232.238952636719 > (6367) > (6367) 80 > (6367) G > (6367) 7 > (6367) MyriaScreenII > (6367) http://myriascreen.com/ > (6367) c1(cc(c2c(OC)cccc2)n[nH]1)C(=O)OC > (6367) methyl 3-(2-methoxyphenyl)pyrazole-5-carboxylate > (6367) 5 > (6367) 4 > (6367) 4 > (6367) -3.56776738166809 > (6367) 2.39863753318787 > (6367) 3 > (6367) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 2.7600 0.9100 0.0000 N 0 0 0 0 0 0 3.7100 1.1100 0.0000 C 0 0 0 0 0 0 4.2400 0.2700 0.0000 O 0 0 0 0 0 0 3.5700 -0.4900 0.0000 N 0 0 0 0 0 0 2.6500 -0.1100 0.0000 C 0 0 0 0 0 0 1.7900 -0.6100 0.0000 C 0 0 0 0 0 0 1.7900 -1.6200 0.0000 C 0 0 0 0 0 0 0.9300 -2.1200 0.0000 C 0 0 0 0 0 0 0.0500 -1.6300 0.0000 C 0 0 0 0 0 0 -0.8000 -2.1300 0.0000 N 0 0 0 0 0 0 -1.6600 -1.6300 0.0000 C 0 0 0 0 0 0 -2.5300 -2.1500 0.0000 C 0 0 0 0 0 0 -3.3900 -1.6300 0.0000 C 0 0 0 0 0 0 -4.2600 -2.1500 0.0000 C 0 0 0 0 0 0 -5.1200 -1.6400 0.0000 Cl 0 0 0 0 0 0 -4.2600 -3.1400 0.0000 C 0 0 0 0 0 0 -3.3900 -3.6500 0.0000 C 0 0 0 0 0 0 -2.5300 -3.1400 0.0000 C 0 0 0 0 0 0 -1.6600 -0.6500 0.0000 O 0 0 0 0 0 0 0.0500 -0.6200 0.0000 C 0 0 0 0 0 0 0.9100 -0.1100 0.0000 C 0 0 0 0 0 0 4.0800 2.0300 0.0000 C 0 0 0 0 0 0 3.5700 2.8900 0.0000 S 0 0 0 0 0 0 4.2000 3.6500 0.0000 C 0 0 0 0 0 0 5.1200 3.2900 0.0000 C 0 0 0 0 0 0 5.0500 2.2700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 21 2 0 7 8 2 0 8 9 1 0 9 10 1 0 9 20 2 0 10 11 1 0 11 12 1 0 11 19 2 0 12 13 1 0 12 18 2 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 20 21 1 0 22 23 1 0 22 26 2 0 23 24 1 0 24 25 2 0 25 26 1 0 M END > (6368) ST032976 > (6368) C19H12ClN3O2S > (6368) 381.842010498047 > (6368) > (6368) 80 > (6368) H > (6368) 7 > (6368) MyriaScreenII > (6368) http://myriascreen.com/ > (6368) n1c(onc1c1ccc(NC(c2cc(Cl)ccc2)=O)cc1)c1sccc1 > (6368) (3-chlorophenyl)-N-[4-(5-(2-thienyl)(1,2,4-oxadiazol-3-yl))phenyl]carboxamide > (6368) 5 > (6368) 4 > (6368) 2 > (6368) -4.94313144683838 > (6368) 4.59847640991211 > (6368) 2 > (6368) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 2.5600 0.8100 0.0000 N 0 0 0 0 0 0 3.5100 1.0100 0.0000 C 0 0 0 0 0 0 3.9200 1.9100 0.0000 C 0 0 0 0 0 0 3.3100 2.7000 0.0000 C 0 0 0 0 0 0 2.3200 2.5700 0.0000 F 0 0 0 0 0 0 3.7200 3.6400 0.0000 C 0 0 0 0 0 0 4.7100 3.7500 0.0000 C 0 0 0 0 0 0 5.3100 2.9400 0.0000 C 0 0 0 0 0 0 4.9000 2.0300 0.0000 C 0 0 0 0 0 0 4.0400 0.1600 0.0000 O 0 0 0 0 0 0 3.3600 -0.6000 0.0000 N 0 0 0 0 0 0 2.4500 -0.2100 0.0000 C 0 0 0 0 0 0 1.5900 -0.7200 0.0000 C 0 0 0 0 0 0 0.7200 -0.2100 0.0000 C 0 0 0 0 0 0 -0.1500 -0.7300 0.0000 C 0 0 0 0 0 0 -0.1500 -1.7300 0.0000 C 0 0 0 0 0 0 -0.9900 -2.2400 0.0000 N 0 0 0 0 0 0 -1.8500 -1.7300 0.0000 C 0 0 0 0 0 0 -2.7300 -2.2500 0.0000 C 0 0 0 0 0 0 -3.5900 -1.7300 0.0000 C 0 0 0 0 0 0 -4.4500 -2.2500 0.0000 C 0 0 0 0 0 0 -5.3100 -1.7500 0.0000 Cl 0 0 0 0 0 0 -4.4500 -3.2400 0.0000 C 0 0 0 0 0 0 -3.5900 -3.7500 0.0000 C 0 0 0 0 0 0 -2.7300 -3.2400 0.0000 C 0 0 0 0 0 0 -1.8500 -0.7500 0.0000 O 0 0 0 0 0 0 0.7300 -2.2300 0.0000 C 0 0 0 0 0 0 1.5900 -1.7200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 12 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 28 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 27 1 0 17 18 1 0 18 19 1 0 18 26 2 0 19 20 1 0 19 25 2 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 27 28 2 0 M END > (6369) ST032977 > (6369) C21H13ClFN3O2 > (6369) 393.804351806641 > (6369) > (6369) 80 > (6369) A > (6369) 8 > (6369) MyriaScreenII > (6369) http://myriascreen.com/ > (6369) n1c(c2c(F)cccc2)onc1c1ccc(NC(c2cc(Cl)ccc2)=O)cc1 > (6369) (3-chlorophenyl)-N-{4-[5-(2-fluorophenyl)(1,2,4-oxadiazol-3-yl)]phenyl}carboxa mide > (6369) 5 > (6369) 4 > (6369) 2 > (6369) -5.10792350769043 > (6369) 4.97608423233032 > (6369) 2 > (6369) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2600 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 O 0 0 0 0 0 0 0.4400 -0.2500 0.0000 C 0 0 0 0 0 0 0.4400 -1.2500 0.0000 O 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 3.0400 1.2500 0.0000 C 0 0 0 0 0 0 3.0400 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2600 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2400 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7300 0.0000 C 0 0 0 0 0 0 -3.0400 -1.2400 0.0000 C 0 0 0 0 0 0 -3.0400 -0.2600 0.0000 C 0 0 0 0 0 0 -2.1700 -2.7400 0.0000 Cl 0 0 0 0 0 0 -2.1700 1.2400 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 O 0 0 0 0 0 0 -3.0200 1.7300 0.0000 O 0 0 0 0 0 0 -3.0200 2.7400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 17 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 17 18 2 0 17 19 1 0 19 20 1 0 M END > (6370) ST033018 > (6370) C15H11ClO4 > (6370) 290.70263671875 > (6370) > (6370) 80 > (6370) B > (6370) 8 > (6370) MyriaScreenII > (6370) http://myriascreen.com/ > (6370) c1(c(OC(=O)c2ccccc2)cc(cc1)Cl)C(=O)OC > (6370) 5-chloro-2-(methoxycarbonyl)phenyl benzoate > (6370) 4 > (6370) 4 > (6370) 4 > (6370) -4.63434219360352 > (6370) 4.73570871353149 > (6370) 4 > (6370) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 2.1500 0.2400 0.0000 C 0 0 0 0 0 0 1.2900 -0.2500 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 O 0 0 0 0 0 0 -0.4500 -0.2700 0.0000 C 0 0 0 0 0 0 -1.3200 0.2400 0.0000 C 0 0 0 0 0 0 -1.3200 1.2400 0.0000 C 0 0 0 0 0 0 -0.4500 1.7500 0.0000 O 0 0 0 0 0 0 -2.1700 1.7300 0.0000 O 0 0 0 0 0 0 -3.0300 1.2200 0.0000 C 0 0 0 0 0 0 -3.8900 1.7000 0.0000 C 0 0 0 0 0 0 -2.1900 -0.2700 0.0000 C 0 0 0 0 0 0 -2.1900 -1.2400 0.0000 C 0 0 0 0 0 0 -1.3200 -1.7300 0.0000 C 0 0 0 0 0 0 -0.4500 -1.2400 0.0000 C 0 0 0 0 0 0 -1.3200 -2.7500 0.0000 Br 0 0 0 0 0 0 1.2900 -1.2600 0.0000 O 0 0 0 0 0 0 3.0200 -0.2700 0.0000 C 0 0 0 0 0 0 3.8900 0.2400 0.0000 C 0 0 0 0 0 0 3.8900 1.2600 0.0000 C 0 0 0 0 0 0 3.0200 1.7500 0.0000 C 0 0 0 0 0 0 2.1500 1.2600 0.0000 C 0 0 0 0 0 0 3.0200 2.7500 0.0000 Cl 0 0 0 0 0 0 3.0200 -1.2600 0.0000 O 0 0 0 0 0 0 3.8900 -1.7600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 21 2 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 1 0 5 11 2 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 17 18 2 0 17 23 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 23 24 1 0 M END > (6371) ST033022 > (6371) C17H14BrClO5 > (6371) 413.65185546875 > (6371) > (6371) 80 > (6371) C > (6371) 8 > (6371) MyriaScreenII > (6371) http://myriascreen.com/ > (6371) c1(C(Oc2c(C(=O)OCC)ccc(c2)Br)=O)c(ccc(c1)Cl)OC > (6371) 5-bromo-2-(ethoxycarbonyl)phenyl 5-chloro-2-methoxybenzoate > (6371) 5 > (6371) 4 > (6371) 7 > (6371) -5.21914529800415 > (6371) 5.64461469650269 > (6371) 5 > (6371) 0 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -0.4400 -3.2600 0.0000 C 0 0 0 0 0 0 -0.4400 -2.2600 0.0000 C 0 0 0 0 0 0 0.4200 -1.7500 0.0000 C 0 0 0 0 0 0 1.2800 -2.2600 0.0000 C 0 0 0 0 0 0 1.2800 -3.2600 0.0000 C 0 0 0 0 0 0 0.4200 -3.7600 0.0000 O 0 0 0 0 0 0 2.1900 -3.7600 0.0000 N 0 0 0 0 0 0 2.1900 -1.7500 0.0000 C 0 0 0 0 0 0 3.0700 -1.2500 0.0000 N 0 0 0 0 0 0 0.4200 -0.7400 0.0000 C 0 0 0 0 0 0 1.2800 -0.2500 0.0000 C 0 0 0 0 0 0 1.2400 0.7600 0.0000 C 0 0 0 0 0 0 0.3800 1.2600 0.0000 C 0 0 0 0 0 0 0.3800 2.2600 0.0000 O 0 0 0 0 0 0 -0.4800 2.7600 0.0000 C 0 0 0 0 0 0 -1.3300 2.2800 0.0000 C 0 0 0 0 0 0 -1.3300 1.2800 0.0000 C 0 0 0 0 0 0 -1.3300 0.3500 0.0000 Cl 0 0 0 0 0 0 -2.2000 0.7900 0.0000 C 0 0 0 0 0 0 -3.0700 1.2800 0.0000 C 0 0 0 0 0 0 -3.0600 2.2800 0.0000 C 0 0 0 0 0 0 -2.1900 2.7600 0.0000 C 0 0 0 0 0 0 -2.2000 3.7600 0.0000 Cl 0 0 0 0 0 0 -0.4800 0.7600 0.0000 C 0 0 0 0 0 0 -0.4800 -0.2500 0.0000 C 0 0 0 0 0 0 2.0900 1.2700 0.0000 O 0 0 0 0 0 0 2.9700 0.8000 0.0000 C 0 0 0 0 0 0 -1.3900 -1.9600 0.0000 C 0 0 0 0 0 0 -1.9800 -2.7600 0.0000 N 0 0 0 0 0 0 -1.3900 -3.5800 0.0000 N 0 0 0 0 0 0 -1.7100 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 30 1 0 2 3 1 0 2 28 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 1 0 10 25 2 0 11 12 2 0 12 13 1 0 12 26 1 0 13 14 1 0 13 24 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 22 1 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 24 25 1 0 26 27 1 0 28 29 2 0 28 31 1 0 29 30 1 0 M END > (6372) ST033028 > (6372) C22H18Cl2N4O3 > (6372) 457.315490722656 > (6372) > (6372) 80 > (6372) D > (6372) 8 > (6372) MyriaScreenII > (6372) http://myriascreen.com/ > (6372) c12c(C(c3cc(OC)c(OCc4c(Cl)cccc4Cl)cc3)C(=C(O1)N)C#N)c(C)n[nH]2 > (6372) 6-amino-4-{4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl}-3-methyl-4H-pyrano [3,2-d]pyrazole-5-carbonitrile > (6372) 7 > (6372) 4 > (6372) 4 > (6372) -5.14386081695557 > (6372) 4.82378959655762 > (6372) 3 > (6372) 3 $$$$ 12131116032D http://www.chemnavigator.com 36 39 0 0 0 0 0 0 0 0999 V2000 0.0200 -3.5300 0.0000 C 0 0 0 0 0 0 0.0200 -2.5200 0.0000 C 0 0 0 0 0 0 0.9000 -2.0400 0.0000 C 0 0 0 0 0 0 1.7700 -2.5200 0.0000 C 0 0 0 0 0 0 1.7700 -3.5100 0.0000 C 0 0 0 0 0 0 0.9000 -4.0200 0.0000 O 0 0 0 0 0 0 2.6700 -3.9900 0.0000 N 0 0 0 0 0 0 2.6700 -2.0400 0.0000 C 0 0 0 0 0 0 3.5600 -1.5700 0.0000 N 0 0 0 0 0 0 0.9000 -1.0200 0.0000 C 0 0 0 0 0 0 1.7700 -0.5400 0.0000 C 0 0 0 0 0 0 1.7700 0.4500 0.0000 C 0 0 0 0 0 0 0.9200 0.9600 0.0000 C 0 0 0 0 0 0 0.9200 1.9700 0.0000 O 0 0 0 0 0 0 0.0200 2.4500 0.0000 C 0 0 0 0 0 0 -0.8300 1.9700 0.0000 C 0 0 0 0 0 0 -1.7000 2.4500 0.0000 C 0 0 0 0 0 0 -1.7000 3.4400 0.0000 N 0 0 0 0 0 0 -0.8900 4.0200 0.0000 O 0 0 0 0 0 0 -2.5200 3.9900 0.0000 O 0 0 0 0 0 0 -2.5800 1.9700 0.0000 C 0 0 0 0 0 0 -2.5800 0.9600 0.0000 C 0 0 0 0 0 0 -3.4300 0.4500 0.0000 N 0 0 0 0 0 0 -4.3500 0.8500 0.0000 O 0 0 0 0 0 0 -3.4200 -0.5400 0.0000 O 0 0 0 0 0 0 -1.7000 0.4700 0.0000 C 0 0 0 0 0 0 -0.8300 0.9600 0.0000 C 0 0 0 0 0 0 0.0200 0.4700 0.0000 C 0 0 0 0 0 0 0.0200 -0.5400 0.0000 C 0 0 0 0 0 0 2.6200 0.9300 0.0000 O 0 0 0 0 0 0 3.5000 0.4500 0.0000 C 0 0 0 0 0 0 4.3500 0.9600 0.0000 C 0 0 0 0 0 0 -0.9200 -2.2200 0.0000 C 0 0 0 0 0 0 -1.5000 -3.0300 0.0000 N 0 0 0 0 0 0 -0.9200 -3.8300 0.0000 N 0 0 0 0 0 0 -1.2400 -1.2800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 35 1 0 2 3 1 0 2 33 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 1 0 10 29 2 0 11 12 2 0 12 13 1 0 12 30 1 0 13 14 1 0 13 28 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 27 2 0 17 18 1 0 17 21 2 0 18 19 1 0 18 20 2 0 21 22 1 0 22 23 1 0 22 26 2 0 23 24 1 0 23 25 2 0 26 27 1 0 28 29 1 0 30 31 1 0 31 32 1 0 33 34 2 0 33 36 1 0 34 35 1 0 M CHG 4 18 1 19 -1 23 1 24 -1 M END > (6373) ST033039 > (6373) C23H20N6O7 > (6373) 492.448028564453 > (6373) > (6373) 80 > (6373) E > (6373) 8 > (6373) MyriaScreenII > (6373) http://myriascreen.com/ > (6373) c12c(C(c3cc(OCC)c(cc3)OCc3c([N+]([O-])=O)cc([N+]([O-])=O)cc3)C(=C(O1)N)C#N)c(C)n[nH]2 > (6373) 6-amino-4-{4-[(2,4-dinitrophenyl)methoxy]-3-ethoxyphenyl}-3-methyl-4H-pyrano[3 ,2-d]pyrazole-5-carbonitrile > (6373) 13 > (6373) 4 > (6373) 6 > (6373) -4.95410299301147 > (6373) 3.84524917602539 > (6373) 7 > (6373) 3 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -1.6900 -2.7400 0.0000 C 0 0 0 0 0 0 -1.6900 -1.7300 0.0000 C 0 0 0 0 0 0 -0.8500 -1.2300 0.0000 C 0 0 0 0 0 0 0.0200 -1.7500 0.0000 C 0 0 0 0 0 0 0.0200 -2.7400 0.0000 C 0 0 0 0 0 0 -0.8500 -3.2300 0.0000 O 0 0 0 0 0 0 0.8900 -3.2500 0.0000 N 0 0 0 0 0 0 0.8900 -1.2600 0.0000 C 0 0 0 0 0 0 1.7600 -0.7600 0.0000 N 0 0 0 0 0 0 -0.8500 -0.2200 0.0000 C 0 0 0 0 0 0 -1.7100 0.2700 0.0000 C 0 0 0 0 0 0 -1.7100 1.2600 0.0000 C 0 0 0 0 0 0 -2.5700 1.7400 0.0000 N 0 0 0 0 0 0 -2.5700 2.7400 0.0000 O 0 0 0 0 0 0 -3.4600 1.3000 0.0000 O 0 0 0 0 0 0 -0.8500 1.7500 0.0000 C 0 0 0 0 0 0 0.0200 1.2600 0.0000 C 0 0 0 0 0 0 0.0200 0.2700 0.0000 C 0 0 0 0 0 0 0.8700 -0.2200 0.0000 O 0 0 0 0 0 0 1.7400 0.2700 0.0000 C 0 0 0 0 0 0 1.7400 1.2600 0.0000 C 0 0 0 0 0 0 2.6100 1.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 Cl 0 0 0 0 0 0 2.6100 2.7600 0.0000 C 0 0 0 0 0 0 1.7400 3.2500 0.0000 C 0 0 0 0 0 0 0.8700 2.7600 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 -0.1100 2.2800 0.0000 Cl 0 0 0 0 0 0 -2.6500 -1.4200 0.0000 C 0 0 0 0 0 0 -3.2200 -2.2400 0.0000 N 0 0 0 0 0 0 -2.6500 -3.0400 0.0000 N 0 0 0 0 0 0 -2.9600 -0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 31 1 0 2 3 1 0 2 29 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 2 0 10 18 1 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 13 15 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 27 2 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 29 30 2 0 29 32 1 0 30 31 1 0 M CHG 2 13 1 14 -1 M END > (6374) ST033041 > (6374) C21H15Cl2N5O4 > (6374) 472.286804199219 > (6374) > (6374) 80 > (6374) F > (6374) 8 > (6374) MyriaScreenII > (6374) http://myriascreen.com/ > (6374) c12c(C(c3cc([N+]([O-])=O)ccc3OCc3c(Cl)cccc3Cl)C(=C(O1)N)C#N)c(C)n[nH]2 > (6374) 6-amino-4-{2-[(2,6-dichlorophenyl)methoxy]-5-nitrophenyl}-3-methyl-4H-pyrano[3 ,2-d]pyrazole-5-carbonitrile > (6374) 9 > (6374) 4 > (6374) 3 > (6374) -4.96898651123047 > (6374) 4.27079963684082 > (6374) 4 > (6374) 3 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.2700 -2.7600 0.0000 C 0 0 0 0 0 0 -2.2700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.4100 -1.2700 0.0000 C 0 0 0 0 0 0 -0.5500 -1.7500 0.0000 C 0 0 0 0 0 0 -0.5500 -2.7600 0.0000 C 0 0 0 0 0 0 -1.4100 -3.2500 0.0000 O 0 0 0 0 0 0 0.3300 -3.2700 0.0000 N 0 0 0 0 0 0 0.3300 -1.2400 0.0000 C 0 0 0 0 0 0 1.2100 -0.7100 0.0000 N 0 0 0 0 0 0 -1.4100 -0.2500 0.0000 C 0 0 0 0 0 0 -0.5500 0.2300 0.0000 C 0 0 0 0 0 0 -0.5500 1.2400 0.0000 C 0 0 0 0 0 0 0.3300 1.7700 0.0000 O 0 0 0 0 0 0 1.1900 1.2700 0.0000 C 0 0 0 0 0 0 2.0700 1.7700 0.0000 C 0 0 0 0 0 0 2.0700 2.7600 0.0000 C 0 0 0 0 0 0 2.9300 3.2700 0.0000 C 0 0 0 0 0 0 3.7800 2.7600 0.0000 C 0 0 0 0 0 0 3.7800 1.7700 0.0000 C 0 0 0 0 0 0 2.9300 1.2700 0.0000 C 0 0 0 0 0 0 -1.4100 1.7500 0.0000 C 0 0 0 0 0 0 -2.2700 1.2400 0.0000 C 0 0 0 0 0 0 -2.2700 0.2300 0.0000 C 0 0 0 0 0 0 -3.2100 -1.4400 0.0000 C 0 0 0 0 0 0 -3.7800 -2.2600 0.0000 N 0 0 0 0 0 0 -3.2100 -3.0700 0.0000 N 0 0 0 0 0 0 -3.5200 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 1 0 10 23 2 0 11 12 2 0 12 13 1 0 12 21 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 22 23 1 0 24 25 2 0 24 27 1 0 25 26 1 0 M END > (6375) ST033045 > (6375) C21H18N4O2 > (6375) 358.399688720703 > (6375) > (6375) 80 > (6375) G > (6375) 8 > (6375) MyriaScreenII > (6375) http://myriascreen.com/ > (6375) c12c(C(c3cc(OCc4ccccc4)ccc3)C(=C(O1)N)C#N)c(C)n[nH]2 > (6375) 6-amino-3-methyl-4-[3-(phenylmethoxy)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbon itrile > (6375) 6 > (6375) 4 > (6375) 3 > (6375) -4.63323879241943 > (6375) 4.00784254074097 > (6375) 2 > (6375) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -3.0300 -1.1300 0.0000 C 0 0 0 0 0 0 -2.2800 -0.4600 0.0000 C 0 0 0 0 0 0 -1.4300 -0.9600 0.0000 N 0 0 0 0 0 0 -1.6500 -1.9300 0.0000 N 0 0 0 0 0 0 -2.6200 -2.0400 0.0000 C 0 0 0 0 0 0 -0.5100 -0.5500 0.0000 C 0 0 0 0 0 0 -2.2800 0.5500 0.0000 C 0 0 0 0 0 0 -1.4300 1.0300 0.0000 N 0 0 0 0 0 0 -0.5700 0.5300 0.0000 N 0 0 0 0 0 0 0.3300 1.0300 0.0000 C 0 0 0 0 0 0 1.2000 0.5300 0.0000 C 0 0 0 0 0 0 1.2000 -0.4800 0.0000 C 0 0 0 0 0 0 2.0600 -0.9800 0.0000 C 0 0 0 0 0 0 2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 3.7900 -1.0000 0.0000 N 0 0 0 0 0 0 3.7700 -2.0000 0.0000 O 0 0 0 0 0 0 4.6700 -0.4900 0.0000 O 0 0 0 0 0 0 2.9200 0.5300 0.0000 C 0 0 0 0 0 0 2.0600 1.0200 0.0000 C 0 0 0 0 0 0 0.3300 2.0400 0.0000 O 0 0 0 0 0 0 -3.1400 1.0300 0.0000 O 0 0 0 0 0 0 -4.0200 -0.9400 0.0000 N 0 0 0 0 0 0 -4.6900 -1.6800 0.0000 O 0 0 0 0 0 0 -4.3500 0.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 6 1 0 4 5 2 0 7 8 1 0 7 21 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 20 2 0 11 12 1 0 11 19 2 0 12 13 2 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 15 17 2 0 18 19 1 0 22 23 1 0 22 24 2 0 M CHG 4 15 1 16 -1 22 1 23 -1 M END > (6376) ST033059 > (6376) C12H10N6O6 > (6376) 334.248229980469 > (6376) > (6376) 80 > (6376) H > (6376) 8 > (6376) MyriaScreenII > (6376) http://myriascreen.com/ > (6376) c1(c(n(C)nc1)C(NNC(c1ccc([N+]([O-])=O)cc1)=O)=O)[N+]([O-])=O > (6376) (1-methyl-4-nitropyrazol-5-yl)-N-[(4-nitrophenyl)carbonylamino]carboxamide > (6376) 12 > (6376) 4 > (6376) 2 > (6376) -3.03341174125671 > (6376) -7.29551389813423E-02 > (6376) 6 > (6376) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 -3.8300 1.4300 0.0000 C 0 0 0 0 0 0 -4.8100 1.4200 0.0000 N 0 0 0 0 0 0 -5.1300 0.5000 0.0000 C 0 0 0 0 0 0 -4.3200 -0.1400 0.0000 N 0 0 0 0 0 0 -3.5100 0.4500 0.0000 N 0 0 0 0 0 0 -4.3200 -1.1300 0.0000 C 0 0 0 0 0 0 -3.4600 -1.6500 0.0000 C 0 0 0 0 0 0 -3.4600 -2.6500 0.0000 C 0 0 0 0 0 0 -2.5900 -3.1600 0.0000 C 0 0 0 0 0 0 -1.7300 -2.6500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.6500 0.0000 C 0 0 0 0 0 0 -2.5900 -1.1300 0.0000 C 0 0 0 0 0 0 -0.8600 -1.1300 0.0000 C 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0.8600 -1.1300 0.0000 N 0 0 0 0 0 0 1.7300 -1.6500 0.0000 C 0 0 0 0 0 0 2.5900 -1.1300 0.0000 C 0 0 0 0 0 0 3.4600 -1.6500 0.0000 C 0 0 0 0 0 0 4.3200 -1.1300 0.0000 C 0 0 0 0 0 0 4.3200 -0.1400 0.0000 C 0 0 0 0 0 0 3.4600 0.3800 0.0000 C 0 0 0 0 0 0 2.5900 -0.1400 0.0000 C 0 0 0 0 0 0 3.4600 1.3600 0.0000 O 0 0 0 0 0 0 5.1800 0.3500 0.0000 O 0 0 0 0 0 0 5.1800 -1.6200 0.0000 O 0 0 0 0 0 0 1.7300 -2.6500 0.0000 O 0 0 0 0 0 0 -4.3200 -3.1600 0.0000 O 0 0 0 0 0 0 -5.1800 -2.6500 0.0000 C 0 0 0 0 0 0 -3.3100 2.2500 0.0000 N 0 0 0 0 0 0 -2.3100 2.2800 0.0000 O 0 0 0 0 0 0 -3.6800 3.1600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 29 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 8 27 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 26 2 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 19 25 1 0 20 21 2 0 20 24 1 0 21 22 1 0 21 23 1 0 27 28 1 0 29 30 1 0 29 31 2 0 M CHG 2 29 1 30 -1 M END > (6377) ST033105 > (6377) C18H16N6O7 > (6377) 428.361267089844 > (6377) > (6377) 80 > (6377) A > (6377) 9 > (6377) MyriaScreenII > (6377) http://myriascreen.com/ > (6377) c1(ncn(n1)Cc1c(ccc(/C=N C(c2cc(O)c(c(c2)O)O)=O)c1)OC)[N+]([O-])=O > (6377) N-((1E)-2-{4-methoxy-3-[(3-nitro(1,2,4-triazolyl))methyl]phenyl}-1-azavinyl)(3 ,4,5-trihydroxyphenyl)carboxamide > (6377) 13 > (6377) 4 > (6377) 7 > (6377) -3.89941024780273 > (6377) 1.86119866371155 > (6377) 7 > (6377) 4 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 2.6800 -0.9900 0.0000 C 0 0 0 0 0 0 3.5500 -1.4900 0.0000 C 0 0 0 0 0 0 4.2900 -0.8100 0.0000 C 0 0 0 0 0 0 3.8800 0.1000 0.0000 N 0 0 0 0 0 0 2.9000 -0.0100 0.0000 N 0 0 0 0 0 0 4.3800 0.9700 0.0000 C 0 0 0 0 0 0 3.6800 -2.4900 0.0000 Br 0 0 0 0 0 0 1.8100 -1.5100 0.0000 C 0 0 0 0 0 0 0.9400 -0.9900 0.0000 O 0 0 0 0 0 0 0.0500 -1.4900 0.0000 C 0 0 0 0 0 0 -0.7900 -0.9900 0.0000 C 0 0 0 0 0 0 -1.6600 -1.4900 0.0000 N 0 0 0 0 0 0 -2.5300 -0.9900 0.0000 C 0 0 0 0 0 0 -2.5300 0.0100 0.0000 C 0 0 0 0 0 0 -3.3800 0.5100 0.0000 C 0 0 0 0 0 0 -3.3800 1.5100 0.0000 C 0 0 0 0 0 0 -3.3800 2.5100 0.0000 F 0 0 0 0 0 0 -2.3800 1.5100 0.0000 F 0 0 0 0 0 0 -4.3800 1.5100 0.0000 F 0 0 0 0 0 0 -4.2500 0.0100 0.0000 C 0 0 0 0 0 0 -4.2500 -0.9900 0.0000 C 0 0 0 0 0 0 -3.3800 -1.4900 0.0000 C 0 0 0 0 0 0 -3.3800 -2.4900 0.0000 Cl 0 0 0 0 0 0 -0.7900 0.0100 0.0000 O 0 0 0 0 0 0 1.8100 -2.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 8 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 1 0 4 6 1 0 8 9 1 0 8 25 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 24 2 0 12 13 1 0 13 14 2 0 13 22 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 1 0 16 18 1 0 16 19 1 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (6378) ST033186 > (6378) C14H10BrClF3N3O3 > (6378) 440.603729248047 > (6378) > (6378) 80 > (6378) B > (6378) 9 > (6378) MyriaScreenII > (6378) http://myriascreen.com/ > (6378) c1(c(cn(n1)C)Br)C(OCC(Nc1cc(C(F)(F)F)ccc1Cl)=O)=O > (6378) {N-[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl}methyl 4-bromo-1-methylpyrazo le-3-carboxylate > (6378) 6 > (6378) 4 > (6378) 4 > (6378) -4.20337247848511 > (6378) 2.91087460517883 > (6378) 3 > (6378) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 36 0 0 0 0 0 0 0 0999 V2000 3.5900 1.9400 0.0000 C 0 0 0 0 0 0 3.1700 1.0400 0.0000 N 0 0 0 0 0 0 3.9200 0.3700 0.0000 N 0 0 0 0 0 0 4.7800 0.8600 0.0000 C 0 0 0 0 0 0 4.5600 1.8500 0.0000 C 0 0 0 0 0 0 5.7100 0.4600 0.0000 C 0 0 0 0 0 0 3.9200 -0.6600 0.0000 C 0 0 0 0 0 0 3.0400 -1.1700 0.0000 C 0 0 0 0 0 0 2.1800 -0.6800 0.0000 C 0 0 0 0 0 0 1.3200 -1.1700 0.0000 C 0 0 0 0 0 0 1.3200 -2.1800 0.0000 C 0 0 0 0 0 0 0.4600 -2.6700 0.0000 C 0 0 0 0 0 0 -0.4000 -2.1800 0.0000 O 0 0 0 0 0 0 -1.2800 -2.6700 0.0000 C 0 0 0 0 0 0 -2.1400 -2.1800 0.0000 C 0 0 0 0 0 0 -3.0000 -2.6700 0.0000 N 0 0 0 0 0 0 -3.8600 -2.1800 0.0000 C 0 0 0 0 0 0 -3.8600 -1.1700 0.0000 C 0 0 0 0 0 0 -4.7200 -0.6800 0.0000 C 0 0 0 0 0 0 -4.7200 0.3300 0.0000 C 0 0 0 0 0 0 -3.7000 0.3300 0.0000 F 0 0 0 0 0 0 -5.7100 0.3300 0.0000 F 0 0 0 0 0 0 -4.7200 1.3400 0.0000 F 0 0 0 0 0 0 -5.5800 -1.1700 0.0000 C 0 0 0 0 0 0 -5.5800 -2.1800 0.0000 C 0 0 0 0 0 0 -4.7200 -2.6700 0.0000 C 0 0 0 0 0 0 -4.7200 -3.6800 0.0000 Cl 0 0 0 0 0 0 -2.1400 -1.1700 0.0000 O 0 0 0 0 0 0 0.4600 -3.6800 0.0000 O 0 0 0 0 0 0 2.1800 -2.6700 0.0000 C 0 0 0 0 0 0 3.0400 -2.1800 0.0000 C 0 0 0 0 0 0 3.1100 2.8200 0.0000 N 0 0 0 0 0 0 3.5900 3.6800 0.0000 O 0 0 0 0 0 0 2.0900 2.8400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 32 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 2 0 8 31 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 30 1 0 12 13 1 0 12 29 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 28 2 0 16 17 1 0 17 18 2 0 17 26 1 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 1 0 20 22 1 0 20 23 1 0 24 25 1 0 25 26 2 0 26 27 1 0 30 31 2 0 32 33 1 0 32 34 2 0 M CHG 2 32 1 33 -1 M END > (6379) ST033187 > (6379) C21H16ClF3N4O5 > (6379) 496.829895019531 > (6379) > (6379) 80 > (6379) C > (6379) 9 > (6379) MyriaScreenII > (6379) http://myriascreen.com/ > (6379) c1(nn(Cc2ccc(C(OCC(Nc3cc(C(F)(F)F)ccc3Cl)=O)=O)cc2)c(c1)C)[N+]([O-])=O > (6379) {N-[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl}methyl 4-[(5-methyl-3-nitropy razolyl)methyl]benzoate > (6379) 9 > (6379) 4 > (6379) 4 > (6379) -5.37351322174072 > (6379) 5.21869564056396 > (6379) 5 > (6379) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.5800 -0.4200 0.0000 C 0 0 0 0 0 0 -0.6200 -0.3300 0.0000 N 0 0 0 0 0 0 -0.4200 0.6600 0.0000 N 0 0 0 0 0 0 0.4600 1.1800 0.0000 C 0 0 0 0 0 0 1.3400 0.6600 0.0000 C 0 0 0 0 0 0 2.2100 1.1600 0.0000 C 0 0 0 0 0 0 2.2100 2.1700 0.0000 F 0 0 0 0 0 0 3.0700 0.6600 0.0000 C 0 0 0 0 0 0 3.0700 -0.3500 0.0000 C 0 0 0 0 0 0 2.1900 -0.8400 0.0000 C 0 0 0 0 0 0 1.3400 -0.3500 0.0000 C 0 0 0 0 0 0 0.4600 2.1700 0.0000 O 0 0 0 0 0 0 -1.2700 1.1600 0.0000 C 0 0 0 0 0 0 -2.0100 0.4600 0.0000 C 0 0 0 0 0 0 -1.3600 2.1700 0.0000 C 0 0 0 0 0 0 -2.0700 -1.2800 0.0000 N 0 0 0 0 0 0 -3.0700 -1.3700 0.0000 O 0 0 0 0 0 0 -1.6300 -2.1700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 14 1 0 1 16 1 0 2 3 1 0 3 4 1 0 3 13 1 0 4 5 1 0 4 12 2 0 5 6 2 0 5 11 1 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 13 14 2 0 13 15 1 0 16 17 1 0 16 18 2 0 M CHG 2 16 1 17 -1 M END > (6380) ST033190 > (6380) C11H8FN3O3 > (6380) 249.20133972168 > (6380) > (6380) 80 > (6380) D > (6380) 9 > (6380) MyriaScreenII > (6380) http://myriascreen.com/ > (6380) c1(nn(C(c2c(F)cccc2)=O)c(c1)C)[N+]([O-])=O > (6380) 2-fluorophenyl 5-methyl-3-nitropyrazolyl ketone > (6380) 6 > (6380) 4 > (6380) 1 > (6380) -3.53236055374146 > (6380) 1.86378347873688 > (6380) 3 > (6380) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.4800 -0.5200 0.0000 N 0 0 0 0 0 0 -1.4300 -0.8300 0.0000 N 0 0 0 0 0 0 -2.0000 -0.0100 0.0000 C 0 0 0 0 0 0 -1.4300 0.8000 0.0000 C 0 0 0 0 0 0 -0.4800 0.5000 0.0000 C 0 0 0 0 0 0 0.3100 1.0800 0.0000 C 0 0 0 0 0 0 -1.7400 1.7700 0.0000 Br 0 0 0 0 0 0 -2.9900 -0.0100 0.0000 C 0 0 0 0 0 0 0.3700 -1.0000 0.0000 C 0 0 0 0 0 0 0.4100 -2.0400 0.0000 C 0 0 0 0 0 0 -0.4600 -2.5600 0.0000 C 0 0 0 0 0 0 -0.4500 -3.5600 0.0000 C 0 0 0 0 0 0 -1.3000 -4.0700 0.0000 Br 0 0 0 0 0 0 0.4300 -4.0300 0.0000 C 0 0 0 0 0 0 1.3000 -3.5100 0.0000 C 0 0 0 0 0 0 1.2700 -2.5200 0.0000 C 0 0 0 0 0 0 1.2400 -0.4800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 7 1 0 5 6 1 0 9 10 1 0 9 17 2 0 10 11 2 0 10 16 1 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 M END > (6381) ST033202 > (6381) C12H10Br2N2O > (6381) 358.032287597656 > (6381) > (6381) 80 > (6381) E > (6381) 9 > (6381) MyriaScreenII > (6381) http://myriascreen.com/ > (6381) n1(nc(C)c(c1C)Br)C(c1cc(Br)ccc1)=O > (6381) 4-bromo-3,5-dimethylpyrazolyl 3-bromophenyl ketone > (6381) 3 > (6381) 4 > (6381) 1 > (6381) -4.32686614990234 > (6381) 3.87206673622131 > (6381) 1 > (6381) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.7400 0.4700 0.0000 N 0 0 0 0 0 0 -1.9700 -0.5200 0.0000 N 0 0 0 0 0 0 -2.9400 -0.6000 0.0000 C 0 0 0 0 0 0 -3.3500 0.2900 0.0000 C 0 0 0 0 0 0 -2.6100 0.9600 0.0000 C 0 0 0 0 0 0 -2.6900 1.9500 0.0000 C 0 0 0 0 0 0 -3.4500 -1.4900 0.0000 C 0 0 0 0 0 0 -0.8800 0.9600 0.0000 C 0 0 0 0 0 0 0.0100 0.4500 0.0000 C 0 0 0 0 0 0 0.8500 0.9600 0.0000 C 0 0 0 0 0 0 1.7200 0.4700 0.0000 C 0 0 0 0 0 0 1.7200 -0.5700 0.0000 C 0 0 0 0 0 0 2.5900 -1.1100 0.0000 C 0 0 0 0 0 0 3.1200 -0.2400 0.0000 C 0 0 0 0 0 0 2.0800 -1.9500 0.0000 C 0 0 0 0 0 0 3.4500 -1.6200 0.0000 C 0 0 0 0 0 0 0.8500 -1.0600 0.0000 C 0 0 0 0 0 0 0.0100 -0.5500 0.0000 C 0 0 0 0 0 0 -0.8800 1.9500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 8 9 1 0 8 19 2 0 9 10 2 0 9 18 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 17 1 0 13 14 1 0 13 15 1 0 13 16 1 0 17 18 2 0 M END > (6382) ST033216 > (6382) C16H20N2O > (6382) 256.347686767578 > (6382) > (6382) 80 > (6382) F > (6382) 9 > (6382) MyriaScreenII > (6382) http://myriascreen.com/ > (6382) n1(nc(C)cc1C)C(c1ccc(C(C)(C)C)cc1)=O > (6382) 4-(tert-butyl)phenyl 3,5-dimethylpyrazolyl ketone > (6382) 3 > (6382) 4 > (6382) 0 > (6382) -4.63452196121216 > (6382) 4.54214906692505 > (6382) 1 > (6382) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.4900 -0.3800 0.0000 N 0 0 0 0 0 0 -1.4300 -0.6900 0.0000 N 0 0 0 0 0 0 -2.0100 0.1300 0.0000 C 0 0 0 0 0 0 -1.4300 0.9400 0.0000 C 0 0 0 0 0 0 -0.4900 0.6300 0.0000 C 0 0 0 0 0 0 0.3100 1.2200 0.0000 C 0 0 0 0 0 0 -1.7400 1.8800 0.0000 Br 0 0 0 0 0 0 -3.0000 0.1300 0.0000 C 0 0 0 0 0 0 0.3700 -0.8700 0.0000 C 0 0 0 0 0 0 0.4100 -1.9000 0.0000 C 0 0 0 0 0 0 1.2700 -2.3900 0.0000 C 0 0 0 0 0 0 2.1200 -1.8700 0.0000 I 0 0 0 0 0 0 1.3000 -3.3700 0.0000 C 0 0 0 0 0 0 0.4300 -3.9000 0.0000 C 0 0 0 0 0 0 -0.4500 -3.4200 0.0000 C 0 0 0 0 0 0 -0.4600 -2.4300 0.0000 C 0 0 0 0 0 0 1.2400 -0.3400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 7 1 0 5 6 1 0 9 10 1 0 9 17 2 0 10 11 1 0 10 16 2 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (6383) ST033217 > (6383) C12H10BrIN2O > (6383) 405.032745361328 > (6383) > (6383) 80 > (6383) G > (6383) 9 > (6383) MyriaScreenII > (6383) http://myriascreen.com/ > (6383) n1(nc(C)c(c1C)Br)C(c1c(I)cccc1)=O > (6383) 4-bromo-3,5-dimethylpyrazolyl 2-iodophenyl ketone > (6383) 3 > (6383) 4 > (6383) 1 > (6383) -4.58456754684448 > (6383) 4.39715814590454 > (6383) 1 > (6383) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.4100 -0.4000 0.0000 N 0 0 0 0 0 0 -2.3500 -0.7000 0.0000 N 0 0 0 0 0 0 -2.9200 0.1100 0.0000 C 0 0 0 0 0 0 -2.3500 0.9200 0.0000 C 0 0 0 0 0 0 -1.4100 0.6200 0.0000 C 0 0 0 0 0 0 -2.6600 1.8900 0.0000 Br 0 0 0 0 0 0 -0.5500 -0.8800 0.0000 C 0 0 0 0 0 0 0.3500 -0.3700 0.0000 C 0 0 0 0 0 0 1.2100 -0.8600 0.0000 C 0 0 0 0 0 0 2.0700 -0.3700 0.0000 C 0 0 0 0 0 0 2.0700 0.6400 0.0000 C 0 0 0 0 0 0 1.2100 1.1400 0.0000 C 0 0 0 0 0 0 0.3500 0.6400 0.0000 C 0 0 0 0 0 0 2.9200 1.1400 0.0000 C 0 0 0 0 0 0 -0.5500 -1.8900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 7 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 1 0 7 15 2 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 M END > (6384) ST033225 > (6384) C11H9BrN2O > (6384) 265.109344482422 > (6384) > (6384) 80 > (6384) H > (6384) 9 > (6384) MyriaScreenII > (6384) http://myriascreen.com/ > (6384) n1(ncc(c1)Br)C(c1ccc(cc1)C)=O > (6384) 4-bromopyrazolyl 4-methylphenyl ketone > (6384) 3 > (6384) 4 > (6384) 0 > (6384) -3.72914266586304 > (6384) 2.50834393501282 > (6384) 1 > (6384) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.2600 -0.8400 0.0000 C 0 0 0 0 0 0 1.2000 -0.4600 0.0000 C 0 0 0 0 0 0 1.8600 -1.2000 0.0000 N 0 0 0 0 0 0 1.3600 -2.0600 0.0000 O 0 0 0 0 0 0 0.3500 -1.8300 0.0000 C 0 0 0 0 0 0 -0.4100 -2.4600 0.0000 C 0 0 0 0 0 0 1.4300 0.5100 0.0000 C 0 0 0 0 0 0 2.4000 0.7800 0.0000 C 0 0 0 0 0 0 3.0900 0.0800 0.0000 Cl 0 0 0 0 0 0 2.6400 1.7700 0.0000 C 0 0 0 0 0 0 1.9200 2.4600 0.0000 C 0 0 0 0 0 0 0.9700 2.1800 0.0000 C 0 0 0 0 0 0 0.7300 1.2000 0.0000 C 0 0 0 0 0 0 -0.6000 -0.3400 0.0000 C 0 0 0 0 0 0 -1.4700 -0.8300 0.0000 N 0 0 0 0 0 0 -1.7000 -1.8300 0.0000 N 0 0 0 0 0 0 -2.6800 -1.9100 0.0000 C 0 0 0 0 0 0 -3.0900 -1.0100 0.0000 C 0 0 0 0 0 0 -2.3500 -0.3400 0.0000 C 0 0 0 0 0 0 -0.6000 0.6600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 7 13 2 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 20 2 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (6385) ST033226 > (6385) C14H10ClN3O2 > (6385) 287.705108642578 > (6385) > (6385) 80 > (6385) A > (6385) 10 > (6385) MyriaScreenII > (6385) http://myriascreen.com/ > (6385) c1(c(noc1C)c1c(Cl)cccc1)C(n1nccc1)=O > (6385) 3-(2-chlorophenyl)-5-methylisoxazol-4-yl pyrazolyl ketone > (6385) 5 > (6385) 4 > (6385) 2 > (6385) -3.94961786270142 > (6385) 2.42599320411682 > (6385) 2 > (6385) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 28 0 0 0 0 0 0 0 0999 V2000 -0.8700 2.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 2.2500 0.0000 C 0 0 0 0 0 0 0.8700 3.2500 0.0000 C 0 0 0 0 0 0 0.0000 3.7500 0.0000 C 0 0 0 0 0 0 -0.8700 3.2500 0.0000 C 0 0 0 0 0 0 -1.7300 3.7500 0.0000 O 0 0 0 0 0 0 -2.6000 3.2500 0.0000 C 0 0 0 0 0 0 -3.4600 3.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 2.2500 0.0000 C 0 0 0 0 0 0 2.6000 3.2500 0.0000 C 0 0 0 0 0 0 3.4600 3.7500 0.0000 O 0 0 0 0 0 0 1.7300 3.7500 0.0000 O 0 0 0 0 0 0 1.7300 0.7500 0.0000 N 0 0 0 0 0 0 2.6000 0.2500 0.0000 S 0 0 0 0 0 0 2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -2.2500 0.0000 C 0 0 0 0 0 0 2.6000 -2.7500 0.0000 C 0 0 0 0 0 0 2.6000 -3.7500 0.0000 C 0 0 0 0 0 0 1.7300 -2.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.7500 0.0000 O 0 0 0 0 0 0 3.1000 1.1200 0.0000 O 0 0 0 0 0 0 -1.7300 1.7500 0.0000 O 0 0 0 0 0 0 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 26 1 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 12 14 2 0 15 16 1 0 16 17 1 0 16 24 2 0 16 25 2 0 17 18 1 0 17 23 2 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 26 27 1 0 M END > (6386) ST033338 > (6386) C19H23NO6S > (6386) 393.460754394531 > (6386) > (6386) 80 > (6386) B > (6386) 10 > (6386) MyriaScreenII > (6386) http://myriascreen.com/ > (6386) c1(cc(ccc1OCC)C(CC(O)=O)NS(c1ccc(cc1)C)(=O)=O)OC > (6386) 3-(4-ethoxy-3-methoxyphenyl)-3-{[(4-methylphenyl)sulfonyl]amino}propanoic acid > (6386) 7 > (6386) 4 > (6386) 8 > (6386) -4.66448497772217 > (6386) 3.74174451828003 > (6386) 6 > (6386) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.0100 -0.0200 0.0000 C 0 0 0 0 0 0 0.8600 0.4900 0.0000 C 0 0 0 0 0 0 0.8600 1.5100 0.0000 O 0 0 0 0 0 0 1.7200 -0.0200 0.0000 C 0 0 0 0 0 0 1.7200 -1.0200 0.0000 C 0 0 0 0 0 0 2.6000 -1.5100 0.0000 C 0 0 0 0 0 0 3.4600 -1.0200 0.0000 C 0 0 0 0 0 0 3.4600 -0.0200 0.0000 C 0 0 0 0 0 0 2.6000 0.4900 0.0000 C 0 0 0 0 0 0 -0.8700 0.4900 0.0000 C 0 0 0 0 0 0 -1.7400 -0.0200 0.0000 C 0 0 0 0 0 0 -1.7400 -1.0200 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5100 0.0000 C 0 0 0 0 0 0 -0.0100 -1.0200 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5100 0.0000 O 0 0 0 0 0 0 -3.4600 -1.0200 0.0000 C 0 0 0 0 0 0 -3.4600 -0.0200 0.0000 C 0 0 0 0 0 0 -2.6000 0.4900 0.0000 C 0 0 0 0 0 0 -2.6000 1.4900 0.0000 C 0 0 0 0 0 0 -0.8700 1.4700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 14 2 0 2 3 2 0 2 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 2 0 10 20 1 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (6387) ST033350 > (6387) C17H18O3 > (6387) 270.328125 > (6387) > (6387) 80 > (6387) C > (6387) 10 > (6387) MyriaScreenII > (6387) http://myriascreen.com/ > (6387) c1(C(=O)c2ccccc2)c(cc(cc1)OCCCC)O > (6387) 4-butoxy-2-hydroxyphenyl phenyl ketone > (6387) 3 > (6387) 4 > (6387) 6 > (6387) -4.46605157852173 > (6387) 4.29459619522095 > (6387) 3 > (6387) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.0100 -0.0100 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7200 0.0200 0.0000 C 0 0 0 0 0 0 -2.6000 0.5400 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 C 0 0 0 0 0 0 -1.7200 2.0100 0.0000 C 0 0 0 0 0 0 -0.8700 1.5200 0.0000 C 0 0 0 0 0 0 -3.4800 1.9400 0.0000 N 0 0 0 0 0 0 -3.4800 0.1000 0.0000 Cl 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 1.7500 -0.0100 0.0000 C 0 0 0 0 0 0 2.6200 -0.5200 0.0000 C 0 0 0 0 0 0 2.6200 -1.5100 0.0000 C 0 0 0 0 0 0 1.7500 -2.0100 0.0000 C 0 0 0 0 0 0 0.8700 -1.5100 0.0000 C 0 0 0 0 0 0 3.4800 -1.9900 0.0000 N 0 0 0 0 0 0 3.4800 -0.0600 0.0000 Cl 0 0 0 0 0 0 -0.4900 -0.8700 0.0000 C 0 0 0 0 0 0 0.5200 0.8900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 18 1 0 1 19 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 8 1 0 6 7 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (6388) ST033365 > (6388) C15H16Cl2N2 > (6388) 295.210906982422 > (6388) > (6388) 80 > (6388) D > (6388) 10 > (6388) MyriaScreenII > (6388) http://myriascreen.com/ > (6388) C(c1cc(Cl)c(cc1)N)(c1cc(Cl)c(cc1)N)(C)C > (6388) 4-[1-(4-amino-3-chlorophenyl)-isopropyl]-2-chlorophenylamine > (6388) 2 > (6388) 4 > (6388) 2 > (6388) -4.70303297042847 > (6388) 5.74204730987549 > (6388) 0 > (6388) 4 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0100 0.7300 0.0000 S 0 0 0 0 0 0 -0.8700 0.2300 0.0000 C 0 0 0 0 0 0 -1.7500 0.7300 0.0000 C 0 0 0 0 0 0 -2.6300 0.2300 0.0000 C 0 0 0 0 0 0 -2.6300 -0.7600 0.0000 C 0 0 0 0 0 0 -1.7500 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7600 0.0000 C 0 0 0 0 0 0 -1.7500 -2.2400 0.0000 C 0 0 0 0 0 0 -1.7500 1.7500 0.0000 O 0 0 0 0 0 0 -2.6200 2.2400 0.0000 C 0 0 0 0 0 0 0.8700 0.2300 0.0000 C 0 0 0 0 0 0 1.7500 0.7300 0.0000 C 0 0 0 0 0 0 2.6300 0.2100 0.0000 C 0 0 0 0 0 0 2.6300 -0.7300 0.0000 C 0 0 0 0 0 0 1.7500 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7600 0.0000 C 0 0 0 0 0 0 1.7500 -2.2400 0.0000 C 0 0 0 0 0 0 1.7500 1.7200 0.0000 O 0 0 0 0 0 0 0.8900 2.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 9 10 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 18 19 1 0 M END > (6389) ST033379 > (6389) C16H18O2S > (6389) 274.383728027344 > (6389) > (6389) 80 > (6389) E > (6389) 10 > (6389) MyriaScreenII > (6389) http://myriascreen.com/ > (6389) S(c1c(ccc(c1)C)OC)c1c(ccc(c1)C)OC > (6389) 1-methoxy-2-(2-methoxy-5-methylphenylthio)-4-methylbenzene > (6389) 2 > (6389) 4 > (6389) 4 > (6389) -5.0248703956604 > (6389) 5.80460453033447 > (6389) 2 > (6389) 0 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -3.6600 0.0400 0.0000 C 0 0 0 0 0 0 -3.6500 0.9400 0.0000 C 0 0 0 0 0 0 -4.6800 0.9500 0.0000 C 0 0 0 0 0 0 -3.1600 1.7600 0.0000 C 0 0 0 0 0 0 -2.2300 1.9900 0.0000 C 0 0 0 0 0 0 -2.2400 3.0500 0.0000 C 0 0 0 0 0 0 -2.7100 2.1800 0.0000 C 0 0 0 0 0 0 -0.7900 2.8300 0.0000 C 0 0 0 0 0 0 -1.2800 1.9900 0.0000 N 0 0 0 0 0 0 -0.7900 1.1600 0.0000 C 0 0 0 0 0 0 0.1900 1.1600 0.0000 C 0 0 0 0 0 0 0.6600 1.9900 0.0000 C 0 0 0 0 0 0 1.6300 1.9900 0.0000 C 0 0 0 0 0 0 2.1000 1.1600 0.0000 C 0 0 0 0 0 0 1.6300 0.3300 0.0000 C 0 0 0 0 0 0 0.6600 0.3300 0.0000 C 0 0 0 0 0 0 3.0700 1.1600 0.0000 N 0 0 0 0 0 0 3.5600 0.2900 0.0000 C 0 0 0 0 0 0 4.5400 0.2900 0.0000 C 0 0 0 0 0 0 5.0000 -0.5400 0.0000 C 0 0 0 0 0 0 5.9600 -0.5500 0.0000 C 0 0 0 0 0 0 6.4600 0.2800 0.0000 C 0 0 0 0 0 0 5.9800 1.1100 0.0000 C 0 0 0 0 0 0 5.0400 1.1300 0.0000 C 0 0 0 0 0 0 6.4800 1.9500 0.0000 F 0 0 0 0 0 0 7.4400 0.2700 0.0000 F 0 0 0 0 0 0 4.5100 -1.3700 0.0000 Cl 0 0 0 0 0 0 3.0600 -0.5500 0.0000 O 0 0 0 0 0 0 -1.2800 0.3400 0.0000 O 0 0 0 0 0 0 -3.5900 2.6400 0.0000 C 0 0 0 0 0 0 -3.6600 1.8800 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 31 1 0 4 5 1 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 1 0 7 30 1 0 7 31 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 29 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 18 19 1 0 18 28 2 0 19 20 2 0 19 24 1 0 20 21 1 0 20 27 1 0 21 22 2 0 22 23 1 0 22 26 1 0 23 24 2 0 23 25 1 0 M END > (6390) ST033424 > (6390) C24H25ClF2N2O2 > (6390) 446.924285888672 > (6390) > (6390) 80 > (6390) F > (6390) 10 > (6390) MyriaScreenII > (6390) http://myriascreen.com/ > (6390) CC1(CC2N(C(c3ccc(NC(c4c(cc(c(c4)F)F)Cl)=O)cc3)=O)CC(C1)(C)C2)C > (6390) (2-chloro-4,5-difluorophenyl)-N-{4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6- yl)carbonyl]phenyl}carboxamide > (6390) 4 > (6390) 3 > (6390) 1 > (6390) -5.91895437240601 > (6390) 6.82632493972778 > (6390) 2 > (6390) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 2.2700 -0.1900 0.0000 C 0 0 0 0 0 0 1.6100 0.5600 0.0000 N 0 0 0 0 0 0 2.1200 1.4200 0.0000 C 0 0 0 0 0 0 3.0900 1.1900 0.0000 C 0 0 0 0 0 0 3.1900 0.1900 0.0000 N 0 0 0 0 0 0 3.7800 1.9300 0.0000 C 0 0 0 0 0 0 3.4800 2.8800 0.0000 C 0 0 0 0 0 0 2.5100 3.1000 0.0000 C 0 0 0 0 0 0 1.8300 2.3800 0.0000 C 0 0 0 0 0 0 0.6100 0.4700 0.0000 C 0 0 0 0 0 0 0.0800 1.3200 0.0000 C 0 0 0 0 0 0 -0.9200 1.2900 0.0000 N 0 0 0 0 0 0 -1.3900 0.4100 0.0000 C 0 0 0 0 0 0 -2.3900 0.3800 0.0000 C 0 0 0 0 0 0 -2.8500 -0.5100 0.0000 C 0 0 0 0 0 0 -2.3300 -1.3500 0.0000 C 0 0 0 0 0 0 -2.7900 -2.2500 0.0000 C 0 0 0 0 0 0 -3.7800 -2.2800 0.0000 O 0 0 0 0 0 0 -2.2500 -3.1000 0.0000 C 0 0 0 0 0 0 -1.3200 -1.3100 0.0000 C 0 0 0 0 0 0 -0.8600 -0.4300 0.0000 C 0 0 0 0 0 0 0.5500 2.2100 0.0000 O 0 0 0 0 0 0 2.0500 -1.1800 0.0000 C 0 0 0 0 0 0 1.1200 -1.5700 0.0000 S 0 0 0 0 0 0 1.2100 -2.5600 0.0000 C 0 0 0 0 0 0 2.1800 -2.7800 0.0000 N 0 0 0 0 0 0 2.7000 -1.9300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 23 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 11 22 2 0 12 13 1 0 13 14 2 0 13 21 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 20 1 0 17 18 2 0 17 19 1 0 20 21 2 0 23 24 1 0 23 27 2 0 24 25 1 0 25 26 2 0 26 27 1 0 M END > (6391) ST033536 > (6391) C20H16N4O2S > (6391) 376.438812255859 > (6391) AcOH > (6391) 80 > (6391) G > (6391) 10 > (6391) MyriaScreenII > (6391) http://myriascreen.com/ > (6391) c1(n(c2ccccc2n1)CC(Nc1ccc(C(=O)C)cc1)=O)c1scnc1 > (6391) N-(4-acetylphenyl)-2-(2-(1,3-thiazol-5-yl)benzimidazolyl)acetamide > (6391) 6 > (6391) 4 > (6391) 3 > (6391) -4.66318082809448 > (6391) 3.1497802734375 > (6391) 2 > (6391) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 1.4900 1.2500 0.0000 C 0 0 0 0 0 0 0.9800 0.3800 0.0000 C 0 0 0 0 0 0 1.4900 -0.5000 0.0000 C 0 0 0 0 0 0 1.0100 -1.3900 0.0000 C 0 0 0 0 0 0 1.4700 -2.2500 0.0000 C 0 0 0 0 0 0 0.7800 -3.0000 0.0000 C 0 0 0 0 0 0 -0.1300 -2.5600 0.0000 C 0 0 0 0 0 0 -1.0000 -3.0100 0.0000 Cl 0 0 0 0 0 0 0.0100 -1.5600 0.0000 S 0 0 0 0 0 0 2.4700 -0.4800 0.0000 N 0 0 0 0 0 0 2.9700 0.3800 0.0000 C 0 0 0 0 0 0 2.4700 1.2500 0.0000 C 0 0 0 0 0 0 2.9700 2.1300 0.0000 C 0 0 0 0 0 0 3.9800 2.1300 0.0000 C 0 0 0 0 0 0 4.4800 1.2500 0.0000 C 0 0 0 0 0 0 3.9800 0.3800 0.0000 C 0 0 0 0 0 0 0.9600 2.1300 0.0000 C 0 0 0 0 0 0 1.4600 3.0100 0.0000 O 0 0 0 0 0 0 -0.0500 2.1300 0.0000 N 0 0 0 0 0 0 -0.5900 1.2600 0.0000 C 0 0 0 0 0 0 -1.5900 1.3000 0.0000 C 0 0 0 0 0 0 -2.0800 0.4400 0.0000 C 0 0 0 0 0 0 -3.1000 0.4400 0.0000 C 0 0 0 0 0 0 -3.5900 1.3100 0.0000 C 0 0 0 0 0 0 -4.4800 1.3200 0.0000 C 0 0 0 0 0 0 -3.0700 2.1700 0.0000 C 0 0 0 0 0 0 -2.0800 2.1400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 17 1 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 10 11 2 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 27 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 M END > (6392) ST033550 > (6392) C22H17ClN2OS > (6392) 392.908569335938 > (6392) > (6392) 80 > (6392) H > (6392) 10 > (6392) MyriaScreenII > (6392) http://myriascreen.com/ > (6392) c1(cc(c2sc(Cl)cc2)nc2c1cccc2)C(NCc1ccc(cc1)C)=O > (6392) [2-(5-chloro(2-thienyl))(4-quinolyl)]-N-[(4-methylphenyl)methyl]carboxamide > (6392) 3 > (6392) 3 > (6392) 3 > (6392) -5.8235011100769 > (6392) 6.71207427978516 > (6392) 1 > (6392) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -3.2000 -0.0600 0.0000 C 0 0 0 0 0 0 -2.7200 -0.9000 0.0000 N 0 0 0 0 0 0 -1.7400 -0.9000 0.0000 C 0 0 0 0 0 0 -1.2600 -0.0400 0.0000 N 0 0 0 0 0 0 -1.7400 0.7800 0.0000 N 0 0 0 0 0 0 -0.2800 -0.0400 0.0000 C 0 0 0 0 0 0 0.2200 -0.8600 0.0000 N 0 0 0 0 0 0 1.1500 -0.8600 0.0000 C 0 0 0 0 0 0 1.6400 0.0000 0.0000 C 0 0 0 0 0 0 2.6200 0.0000 0.0000 C 0 0 0 0 0 0 3.1100 -0.8600 0.0000 C 0 0 0 0 0 0 4.0700 -0.8600 0.0000 C 0 0 0 0 0 0 4.5200 -1.7000 0.0000 O 0 0 0 0 0 0 4.6000 -0.0400 0.0000 O 0 0 0 0 0 0 4.1100 0.8000 0.0000 C 0 0 0 0 0 0 4.6100 1.7000 0.0000 C 0 0 0 0 0 0 2.6200 -1.6800 0.0000 C 0 0 0 0 0 0 1.6700 -1.6800 0.0000 C 0 0 0 0 0 0 -4.1700 -0.0600 0.0000 N 0 0 0 0 0 0 -4.5800 0.7900 0.0000 O 0 0 0 0 0 0 -4.6100 -0.8600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 19 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 18 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 17 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 17 18 2 0 19 20 1 0 19 21 2 0 M CHG 2 19 1 20 -1 M END > (6393) ST033804 > (6393) C12H13N5O4 > (6393) 291.266510009766 > (6393) > (6393) 80 > (6393) A > (6393) 11 > (6393) MyriaScreenII > (6393) http://myriascreen.com/ > (6393) c1(ncn(n1)CNc1ccc(C(=O)OCC)cc1)[N+]([O-])=O > (6393) ethyl 4-{[(3-nitro-1,2,4-triazolyl)methyl]amino}benzoate > (6393) 9 > (6393) 4 > (6393) 4 > (6393) -3.80641579627991 > (6393) 2.3543746471405 > (6393) 4 > (6393) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -3.8400 -0.4900 0.0000 N 0 0 0 0 0 0 -3.2200 -1.2800 0.0000 C 0 0 0 0 0 0 -3.7600 -2.1100 0.0000 N 0 0 0 0 0 0 -4.7400 -1.8300 0.0000 N 0 0 0 0 0 0 -4.8000 -0.8600 0.0000 N 0 0 0 0 0 0 -2.2200 -1.2500 0.0000 S 0 0 0 0 0 0 -1.7500 -0.4000 0.0000 C 0 0 0 0 0 0 -0.7500 -0.3900 0.0000 C 0 0 0 0 0 0 -0.2800 0.4500 0.0000 N 0 0 0 0 0 0 0.7200 0.4500 0.0000 C 0 0 0 0 0 0 1.2500 1.3500 0.0000 C 0 0 0 0 0 0 2.2600 1.3500 0.0000 C 0 0 0 0 0 0 2.7900 0.4900 0.0000 C 0 0 0 0 0 0 2.2900 -0.3700 0.0000 C 0 0 0 0 0 0 1.2700 -0.4000 0.0000 C 0 0 0 0 0 0 3.7700 0.4900 0.0000 O 0 0 0 0 0 0 4.2800 -0.3600 0.0000 C 0 0 0 0 0 0 5.2700 -0.3500 0.0000 C 0 0 0 0 0 0 -0.2200 -1.2400 0.0000 O 0 0 0 0 0 0 -3.5900 0.4700 0.0000 C 0 0 0 0 0 0 -4.2800 1.1800 0.0000 C 0 0 0 0 0 0 -5.2700 0.9000 0.0000 O 0 0 0 0 0 0 -3.9500 2.1100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 19 2 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 1 0 20 21 1 0 21 22 2 0 21 23 1 0 M END > (6394) ST033819 > (6394) C13H15N5O4S > (6394) 337.359405517578 > (6394) OHN(CH3)2 > (6394) 80 > (6394) B > (6394) 11 > (6394) MyriaScreenII > (6394) http://myriascreen.com/ > (6394) n1(c(nnn1)SCC(Nc1ccc(cc1)OCC)=O)CC(=O)O > (6394) 2-(5-{[N-(4-ethoxyphenyl)carbamoyl]methylthio}-1,2,3,4-tetraazolyl)acetic acid > (6394) 9 > (6394) 4 > (6394) 7 > (6394) -3.66620063781738 > (6394) 1.78508257865906 > (6394) 4 > (6394) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.8500 0.5000 0.0000 C 0 0 0 0 0 0 1.6400 -0.0600 0.0000 N 0 0 0 0 0 0 2.5400 0.3300 0.0000 C 0 0 0 0 0 0 2.9700 -0.5800 0.0000 C 0 0 0 0 0 0 2.1400 1.2500 0.0000 C 0 0 0 0 0 0 3.4700 0.7300 0.0000 C 0 0 0 0 0 0 -0.0100 0.0100 0.0000 C 0 0 0 0 0 0 -0.8800 0.5100 0.0000 C 0 0 0 0 0 0 -1.7400 0.0100 0.0000 C 0 0 0 0 0 0 -2.6000 0.5100 0.0000 N 0 0 0 0 0 0 -3.4700 0.0100 0.0000 C 0 0 0 0 0 0 -3.4700 -0.9900 0.0000 C 0 0 0 0 0 0 -2.6000 -1.4900 0.0000 N 0 0 0 0 0 0 -1.7400 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8800 -1.5100 0.0000 C 0 0 0 0 0 0 -0.0100 -1.0000 0.0000 C 0 0 0 0 0 0 0.8300 1.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 17 2 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 7 8 1 0 7 16 2 0 8 9 2 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (6395) ST033848 > (6395) C13H15N3O > (6395) 229.281723022461 > (6395) > (6395) 80 > (6395) C > (6395) 11 > (6395) MyriaScreenII > (6395) http://myriascreen.com/ > (6395) C(NC(C)(C)C)(c1cc2nccnc2cc1)=O > (6395) N-(tert-butyl)quinoxalin-6-ylcarboxamide > (6395) 4 > (6395) 4 > (6395) 1 > (6395) -3.77201199531555 > (6395) 2.41023969650269 > (6395) 1 > (6395) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 1.4600 -0.1200 0.0000 C 0 0 0 0 0 0 0.7700 0.6000 0.0000 C 0 0 0 0 0 0 1.2300 1.4700 0.0000 C 0 0 0 0 0 0 2.2000 1.3100 0.0000 O 0 0 0 0 0 0 2.3500 0.3000 0.0000 C 0 0 0 0 0 0 3.2400 -0.1600 0.0000 C 0 0 0 0 0 0 0.8000 2.3600 0.0000 C 0 0 0 0 0 0 1.3500 3.2100 0.0000 O 0 0 0 0 0 0 -0.2000 2.4200 0.0000 O 0 0 0 0 0 0 -0.6300 3.3100 0.0000 C 0 0 0 0 0 0 1.3700 -1.1400 0.0000 C 0 0 0 0 0 0 0.4500 -1.5300 0.0000 C 0 0 0 0 0 0 -0.5400 -1.4100 0.0000 C 0 0 0 0 0 0 -1.1200 -2.2100 0.0000 C 0 0 0 0 0 0 -2.1400 -2.1000 0.0000 C 0 0 0 0 0 0 -2.5400 -1.1800 0.0000 C 0 0 0 0 0 0 -1.9200 -0.3600 0.0000 C 0 0 0 0 0 0 -0.9300 -0.4800 0.0000 C 0 0 0 0 0 0 -3.5300 -1.0700 0.0000 O 0 0 0 0 0 0 -4.1100 -1.8600 0.0000 C 0 0 0 0 0 0 -2.7300 -2.8900 0.0000 C 0 0 0 0 0 0 -0.7300 -3.1400 0.0000 O 0 0 0 0 0 0 0.3300 -2.5200 0.0000 N 0 0 0 0 0 0 1.1600 -3.1100 0.0000 C 0 0 0 0 0 0 2.0500 -2.6900 0.0000 N 0 0 0 0 0 0 2.1700 -1.7000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 11 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 2 0 7 9 1 0 9 10 1 0 11 12 2 0 11 26 1 0 12 13 1 0 12 23 1 0 13 14 1 0 13 18 2 0 14 15 2 0 14 22 1 0 15 16 1 0 15 21 1 0 16 17 2 0 16 19 1 0 17 18 1 0 19 20 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (6396) ST033946 > (6396) C19H18N2O5 > (6396) 354.362396240234 > (6396) > (6396) 80 > (6396) D > (6396) 11 > (6396) MyriaScreenII > (6396) http://myriascreen.com/ > (6396) c1(cc(C(=O)OC)oc1C)c1c(c2c(c(C)c(cc2)OC)O)ncnc1 > (6396) methyl 4-[4-(2-hydroxy-4-methoxy-3-methylphenyl)pyrimidin-5-yl]-5-methylfuran- 2-carboxylate > (6396) 7 > (6396) 4 > (6396) 6 > (6396) -4.49442434310913 > (6396) 3.2975640296936 > (6396) 5 > (6396) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 5.2500 -1.3700 0.0000 C 0 0 0 0 0 0 4.4000 -1.9500 0.0000 C 0 0 0 0 0 0 3.4900 -1.4600 0.0000 C 0 0 0 0 0 0 2.6400 -1.9900 0.0000 C 0 0 0 0 0 0 1.7600 -1.5400 0.0000 C 0 0 0 0 0 0 1.7400 -0.5100 0.0000 C 0 0 0 0 0 0 2.5900 -0.0200 0.0000 C 0 0 0 0 0 0 3.4400 -0.4700 0.0000 C 0 0 0 0 0 0 0.8600 -0.0600 0.0000 N 0 0 0 0 0 0 0.7500 0.9200 0.0000 C 0 0 0 0 0 0 -0.2300 1.1300 0.0000 C 0 0 0 0 0 0 -0.7300 0.2700 0.0000 C 0 0 0 0 0 0 -1.7400 0.2700 0.0000 C 0 0 0 0 0 0 -2.2300 -0.5900 0.0000 O 0 0 0 0 0 0 -2.2300 1.1300 0.0000 N 0 0 0 0 0 0 -3.2200 1.1300 0.0000 C 0 0 0 0 0 0 -3.7100 1.9900 0.0000 C 0 0 0 0 0 0 -4.7200 1.9900 0.0000 C 0 0 0 0 0 0 -5.2200 1.1300 0.0000 C 0 0 0 0 0 0 -4.7200 0.2700 0.0000 C 0 0 0 0 0 0 -3.7400 0.2700 0.0000 C 0 0 0 0 0 0 -5.2500 -0.6300 0.0000 Br 0 0 0 0 0 0 -0.0400 -0.4700 0.0000 C 0 0 0 0 0 0 1.5200 1.5800 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 9 23 1 0 10 11 1 0 10 24 2 0 11 12 1 0 12 13 1 0 12 23 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 M END > (6397) ST033986 > (6397) C19H19BrN2O2 > (6397) 387.276153564453 > (6397) > (6397) 80 > (6397) E > (6397) 11 > (6397) MyriaScreenII > (6397) http://myriascreen.com/ > (6397) CCc1ccc(N2C(CC(C2)C(Nc2cc(Br)ccc2)=O)=O)cc1 > (6397) N-(3-bromophenyl)[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]carboxamide > (6397) 4 > (6397) 4 > (6397) 1 > (6397) -5.0117301940918 > (6397) 4.97947549819946 > (6397) 2 > (6397) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 3.5700 -3.8900 0.0000 C 0 0 0 0 0 0 2.6600 -4.2300 0.0000 C 0 0 0 0 0 0 1.8900 -3.6200 0.0000 C 0 0 0 0 0 0 2.0200 -2.6600 0.0000 C 0 0 0 0 0 0 2.9400 -2.3200 0.0000 C 0 0 0 0 0 0 3.7100 -2.8600 0.0000 C 0 0 0 0 0 0 1.1600 -2.1100 0.0000 S 0 0 0 0 0 0 1.7500 -1.2300 0.0000 O 0 0 0 0 0 0 0.5700 -2.9300 0.0000 O 0 0 0 0 0 0 0.3400 -1.5000 0.0000 N 0 0 0 0 0 0 0.4400 -0.5400 0.0000 C 0 0 0 0 0 0 1.3400 -0.0700 0.0000 C 0 0 0 0 0 0 2.1600 -0.6800 0.0000 O 0 0 0 0 0 0 1.4300 0.8900 0.0000 N 0 0 0 0 0 0 2.3400 1.3000 0.0000 C 0 0 0 0 0 0 2.3900 2.3200 0.0000 C 0 0 0 0 0 0 3.3000 2.7300 0.0000 C 0 0 0 0 0 0 4.1200 2.1800 0.0000 C 0 0 0 0 0 0 4.0300 1.1600 0.0000 C 0 0 0 0 0 0 3.1600 0.7500 0.0000 C 0 0 0 0 0 0 3.3000 3.7500 0.0000 S 0 0 0 0 0 0 4.1600 4.2300 0.0000 C 0 0 0 0 0 0 -0.6100 -1.9100 0.0000 C 0 0 0 0 0 0 -1.4300 -1.3600 0.0000 C 0 0 0 0 0 0 -2.3000 -1.7700 0.0000 C 0 0 0 0 0 0 -2.4300 -2.8000 0.0000 C 0 0 0 0 0 0 -1.6100 -3.3400 0.0000 C 0 0 0 0 0 0 -0.7000 -2.9300 0.0000 C 0 0 0 0 0 0 -3.3900 -3.2100 0.0000 O 0 0 0 0 0 0 -4.1600 -2.5900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 10 23 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 21 22 1 0 23 24 1 0 23 28 2 0 24 25 2 0 25 26 1 0 26 27 2 0 26 29 1 0 27 28 1 0 29 30 1 0 M END > (6398) ST034016 > (6398) C22H22N2O4S2 > (6398) 442.559753417969 > (6398) > (6398) 80 > (6398) F > (6398) 11 > (6398) MyriaScreenII > (6398) http://myriascreen.com/ > (6398) c1ccc(S(N(CC(Nc2cc(SC)ccc2)=O)c2ccc(cc2)OC)(=O)=O)cc1 > (6398) 2-[(4-methoxyphenyl)(phenylsulfonyl)amino]-N-(3-methylthiophenyl)acetamide > (6398) 6 > (6398) 4 > (6398) 3 > (6398) -5.27859497070313 > (6398) 4.37928915023804 > (6398) 4 > (6398) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 31 0 0 0 0 0 0 0 0999 V2000 4.4700 1.6600 0.0000 C 0 0 0 0 0 0 4.9300 0.7600 0.0000 C 0 0 0 0 0 0 5.9100 0.9100 0.0000 C 0 0 0 0 0 0 6.5200 0.1200 0.0000 C 0 0 0 0 0 0 7.5000 0.2900 0.0000 C 0 0 0 0 0 0 8.1100 -0.5200 0.0000 C 0 0 0 0 0 0 7.7600 -1.4300 0.0000 C 0 0 0 0 0 0 6.7600 -1.5900 0.0000 C 0 0 0 0 0 0 6.1700 -0.8000 0.0000 C 0 0 0 0 0 0 6.0800 1.9300 0.0000 O 0 0 0 0 0 0 5.2000 2.3700 0.0000 C 0 0 0 0 0 0 5.0300 3.3400 0.0000 C 0 0 0 0 0 0 3.4800 1.8300 0.0000 C 0 0 0 0 0 0 3.1500 2.7700 0.0000 O 0 0 0 0 0 0 2.8500 1.0800 0.0000 N 0 0 0 0 0 0 1.8600 1.2500 0.0000 C 0 0 0 0 0 0 1.2400 0.4200 0.0000 C 0 0 0 0 0 0 0.9400 -0.5300 0.0000 C 0 0 0 0 0 0 0.0300 -0.7800 0.0000 C 0 0 0 0 0 0 -0.6400 -0.0800 0.0000 C 0 0 0 0 0 0 -0.3400 0.8200 0.0000 C 0 0 0 0 0 0 0.6000 1.1000 0.0000 C 0 0 0 0 0 0 0.6500 0.8100 0.0000 C 0 0 0 0 0 0 1.4800 -0.0200 0.0000 C 0 0 0 0 0 0 2.1700 0.6400 0.0000 C 0 0 0 0 0 0 1.2100 -0.9600 0.0000 C 0 0 0 0 0 0 1.4800 2.1500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 13 1 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 16 27 1 0 17 18 1 0 17 22 1 0 17 25 1 0 18 19 1 0 19 20 1 0 19 26 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 M END > (6399) ST034026 > (6399) C24H29NO2 > (6399) 363.499786376953 > (6399) > (6399) 80 > (6399) G > (6399) 11 > (6399) MyriaScreenII > (6399) http://myriascreen.com/ > (6399) c1(cc(c2ccccc2)oc1C)C(NC(C12CC3CC(C2)CC(C1)C3)C)=O > (6399) N-(adamantanylethyl)(2-methyl-5-phenyl(3-furyl))carboxamide > (6399) 3 > (6399) 3 > (6399) 2 > (6399) -6.0997428894043 > (6399) 7.99300718307495 > (6399) 2 > (6399) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.5100 -0.4300 0.0000 C 0 0 0 0 0 0 0.5100 0.5700 0.0000 O 0 0 0 0 0 0 1.3700 -0.9100 0.0000 N 0 0 0 0 0 0 2.2500 -0.4000 0.0000 C 0 0 0 0 0 0 3.1100 -0.9100 0.0000 C 0 0 0 0 0 0 3.9600 -0.4000 0.0000 C 0 0 0 0 0 0 4.7100 -1.0600 0.0000 C 0 0 0 0 0 0 4.2900 -1.9700 0.0000 C 0 0 0 0 0 0 3.3100 -1.8900 0.0000 O 0 0 0 0 0 0 -0.3600 -0.9100 0.0000 N 0 0 0 0 0 0 -1.2400 -0.4300 0.0000 C 0 0 0 0 0 0 -1.2400 0.5700 0.0000 C 0 0 0 0 0 0 -2.1000 1.0600 0.0000 C 0 0 0 0 0 0 -2.9500 0.5700 0.0000 C 0 0 0 0 0 0 -3.8300 1.0800 0.0000 C 0 0 0 0 0 0 -3.3100 1.9700 0.0000 C 0 0 0 0 0 0 -4.3500 0.2000 0.0000 C 0 0 0 0 0 0 -4.7100 1.6000 0.0000 C 0 0 0 0 0 0 -2.9700 -0.4300 0.0000 C 0 0 0 0 0 0 -2.1100 -0.9100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 10 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 2 0 11 20 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 19 1 0 15 16 1 0 15 17 1 0 15 18 1 0 19 20 2 0 M END > (6400) ST034030 > (6400) C16H20N2O2 > (6400) 272.347076416016 > (6400) > (6400) 80 > (6400) H > (6400) 11 > (6400) MyriaScreenII > (6400) http://myriascreen.com/ > (6400) C(Nc1ccc(C(C)(C)C)cc1)(NCc1occc1)=O > (6400) {[4-(tert-butyl)phenyl]amino}-N-(2-furylmethyl)carboxamide > (6400) 4 > (6400) 4 > (6400) 2 > (6400) -4.70386695861816 > (6400) 5.2285737991333 > (6400) 2 > (6400) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.0200 0.0000 C 0 0 0 0 0 0 -1.3000 1.0200 0.0000 C 0 0 0 0 0 0 -2.1800 1.5300 0.0000 C 0 0 0 0 0 0 -3.0400 1.0200 0.0000 N 0 0 0 0 0 0 -3.0400 0.0200 0.0000 C 0 0 0 0 0 0 -2.1800 -0.4800 0.0000 N 0 0 0 0 0 0 -3.9000 -0.4700 0.0000 C 0 0 0 0 0 0 -4.7700 0.0200 0.0000 C 0 0 0 0 0 0 -4.7700 1.0200 0.0000 C 0 0 0 0 0 0 -3.9000 1.5300 0.0000 C 0 0 0 0 0 0 -3.9000 -1.4800 0.0000 C 0 0 0 0 0 0 -2.1700 2.5300 0.0000 O 0 0 0 0 0 0 -0.4400 1.5200 0.0000 C 0 0 0 0 0 0 0.4300 1.0100 0.0000 C 0 0 0 0 0 0 0.4200 0.0100 0.0000 C 0 0 0 0 0 0 -0.4500 -0.4800 0.0000 N 0 0 0 0 0 0 -0.4500 -1.4800 0.0000 C 0 0 0 0 0 0 -1.3200 -1.9800 0.0000 C 0 0 0 0 0 0 -1.3300 -2.9700 0.0000 C 0 0 0 0 0 0 1.2900 -0.4900 0.0000 N 0 0 0 0 0 0 1.3000 1.5100 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 N 0 0 0 0 0 0 3.0300 1.4900 0.0000 C 0 0 0 0 0 0 3.8900 0.9900 0.0000 C 0 0 0 0 0 0 4.7600 1.4700 0.0000 C 0 0 0 0 0 0 4.7700 2.4700 0.0000 C 0 0 0 0 0 0 3.9100 2.9700 0.0000 C 0 0 0 0 0 0 3.0400 2.4900 0.0000 C 0 0 0 0 0 0 1.3000 2.5200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 17 18 1 0 18 19 2 0 21 22 1 0 21 29 2 0 22 23 1 0 23 24 1 0 23 28 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (6401) L437506 > (6401) C22H25N5O2 > (6401) 391.472991943359 > (6401) > (6401) 81 > (6401) A > (6401) 2 > (6401) MyriaScreenII > (6401) http://myriascreen.com/ > (6401) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CC=C)=N)C(NC1CCCCC1)=O > (6401) N-cyclohexyl(2-imino-10-methyl-5-oxo-1-prop-2-enyl(1,6-dihydropyridino[2,3-d]p yridino[1,2-a]pyrimidin-3-yl))carboxamide > (6401) 7 > (6401) 4 > (6401) 4 > (6401) -4.84381103515625 > (6401) 3.64595246315002 > (6401) 2 > (6401) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -0.8400 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8400 0.5000 0.0000 C 0 0 0 0 0 0 -1.7200 1.0000 0.0000 C 0 0 0 0 0 0 -2.5800 0.5000 0.0000 N 0 0 0 0 0 0 -2.5900 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7200 -1.0000 0.0000 N 0 0 0 0 0 0 -3.4500 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3100 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3100 0.5000 0.0000 C 0 0 0 0 0 0 -3.4500 1.0100 0.0000 C 0 0 0 0 0 0 -3.4400 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7100 2.0100 0.0000 O 0 0 0 0 0 0 0.0300 1.0000 0.0000 C 0 0 0 0 0 0 0.8900 0.4800 0.0000 C 0 0 0 0 0 0 0.8800 -0.5200 0.0000 C 0 0 0 0 0 0 0.0100 -1.0000 0.0000 N 0 0 0 0 0 0 0.0100 -2.0100 0.0000 C 0 0 0 0 0 0 -0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -3.5000 0.0000 C 0 0 0 0 0 0 1.7500 -1.0200 0.0000 N 0 0 0 0 0 0 1.7600 0.9900 0.0000 C 0 0 0 0 0 0 2.6300 0.4800 0.0000 N 0 0 0 0 0 0 3.4900 0.9700 0.0000 C 0 0 0 0 0 0 3.5000 1.9700 0.0000 C 0 0 0 0 0 0 4.3100 2.5400 0.0000 O 0 0 0 0 0 0 4.0100 3.4800 0.0000 C 0 0 0 0 0 0 3.0200 3.5000 0.0000 C 0 0 0 0 0 0 2.7100 2.5500 0.0000 C 0 0 0 0 0 0 1.7700 1.9900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 17 18 1 0 18 19 2 0 21 22 1 0 21 29 2 0 22 23 1 0 23 24 1 0 24 25 1 0 24 28 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (6402) L437514 > (6402) C21H23N5O3 > (6402) 393.445526123047 > (6402) > (6402) 81 > (6402) B > (6402) 2 > (6402) MyriaScreenII > (6402) http://myriascreen.com/ > (6402) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2CC=C)=N)C(NCC1OCCC1)=O > (6402) (2-imino-10-methyl-5-oxo-1-prop-2-enyl(1,6-dihydropyridino[2,3-d]pyridino[1,2- a]pyrimidin-3-yl))-N-(oxolan-2-ylmethyl)carboxamide > (6402) 8 > (6402) 4 > (6402) 5 > (6402) -4.30363845825195 > (6402) 1.88989889621735 > (6402) 3 > (6402) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -0.8400 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8400 0.7500 0.0000 C 0 0 0 0 0 0 -1.7100 1.2600 0.0000 C 0 0 0 0 0 0 -2.5800 0.7600 0.0000 N 0 0 0 0 0 0 -2.5800 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7200 -0.7500 0.0000 N 0 0 0 0 0 0 -3.4400 -0.7400 0.0000 C 0 0 0 0 0 0 -4.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3000 0.7600 0.0000 C 0 0 0 0 0 0 -3.4400 1.2700 0.0000 C 0 0 0 0 0 0 -3.4400 -1.7400 0.0000 C 0 0 0 0 0 0 -1.7000 2.2600 0.0000 O 0 0 0 0 0 0 0.0200 1.2600 0.0000 C 0 0 0 0 0 0 0.8900 0.7500 0.0000 C 0 0 0 0 0 0 0.8900 -0.2500 0.0000 C 0 0 0 0 0 0 0.0200 -0.7500 0.0000 N 0 0 0 0 0 0 0.0100 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8600 -2.2400 0.0000 C 0 0 0 0 0 0 -0.8700 -3.2400 0.0000 C 0 0 0 0 0 0 -0.0100 -3.7500 0.0000 C 0 0 0 0 0 0 0.8700 -3.2600 0.0000 C 0 0 0 0 0 0 0.8800 -2.2500 0.0000 C 0 0 0 0 0 0 1.7500 -0.7600 0.0000 N 0 0 0 0 0 0 1.7600 1.2500 0.0000 C 0 0 0 0 0 0 2.6300 0.7400 0.0000 N 0 0 0 0 0 0 3.5000 1.2300 0.0000 C 0 0 0 0 0 0 3.5000 2.2200 0.0000 C 0 0 0 0 0 0 4.3000 2.7900 0.0000 O 0 0 0 0 0 0 4.0100 3.7400 0.0000 C 0 0 0 0 0 0 3.0200 3.7500 0.0000 C 0 0 0 0 0 0 2.7000 2.8000 0.0000 C 0 0 0 0 0 0 1.7600 2.2400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 24 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 24 25 1 0 24 32 2 0 25 26 1 0 26 27 1 0 27 28 1 0 27 31 1 0 28 29 1 0 29 30 1 0 30 31 1 0 M END > (6403) L437581 > (6403) C24H29N5O3 > (6403) 435.526153564453 > (6403) > (6403) 81 > (6403) C > (6403) 2 > (6403) MyriaScreenII > (6403) http://myriascreen.com/ > (6403) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2C1CCCCC1)=N)C(NCC1OCCC1)=O > (6403) (1-cyclohexyl-2-imino-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1,2-a ]pyrimidin-3-yl))-N-(oxolan-2-ylmethyl)carboxamide > (6403) 8 > (6403) 4 > (6403) 4 > (6403) -4.96878290176392 > (6403) 3.36543965339661 > (6403) 3 > (6403) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -2.1600 0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 2.0000 0.0000 C 0 0 0 0 0 0 -3.9000 1.5000 0.0000 N 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0400 0.0000 0.0000 N 0 0 0 0 0 0 -4.7600 0.0000 0.0000 C 0 0 0 0 0 0 -5.6300 0.5000 0.0000 C 0 0 0 0 0 0 -5.6300 1.5000 0.0000 C 0 0 0 0 0 0 -4.7600 2.0100 0.0000 C 0 0 0 0 0 0 -4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0200 3.0100 0.0000 O 0 0 0 0 0 0 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 -0.4400 1.4800 0.0000 C 0 0 0 0 0 0 -0.4400 0.4800 0.0000 C 0 0 0 0 0 0 -1.3100 0.0000 0.0000 N 0 0 0 0 0 0 -1.3200 -1.0100 0.0000 C 0 0 0 0 0 0 -0.4400 -1.5100 0.0000 C 0 0 0 0 0 0 -0.4500 -2.5100 0.0000 C 0 0 0 0 0 0 -1.3300 -3.0100 0.0000 C 0 0 0 0 0 0 -2.1900 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1800 -1.5000 0.0000 C 0 0 0 0 0 0 0.4200 -0.0100 0.0000 N 0 0 0 0 0 0 0.4400 1.9900 0.0000 C 0 0 0 0 0 0 0.4400 2.9800 0.0000 O 0 0 0 0 0 0 1.3000 1.4800 0.0000 N 0 0 0 0 0 0 2.1700 1.9700 0.0000 C 0 0 0 0 0 0 3.0300 1.4700 0.0000 C 0 0 0 0 0 0 3.9000 1.9600 0.0000 C 0 0 0 0 0 0 4.7600 1.4500 0.0000 O 0 0 0 0 0 0 5.6300 1.9400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 13 14 2 0 14 15 1 0 14 24 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 M END > (6404) L437603 > (6404) C23H29N5O3 > (6404) 423.515167236328 > (6404) > (6404) 81 > (6404) D > (6404) 2 > (6404) MyriaScreenII > (6404) http://myriascreen.com/ > (6404) c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(n2C1CCCCC1)=N)C(=O)NCCCOC > (6404) (1-cyclohexyl-2-imino-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1,2-a ]pyrimidin-3-yl))-N-(3-methoxypropyl)carboxamide > (6404) 8 > (6404) 4 > (6404) 6 > (6404) -4.83970308303833 > (6404) 3.0976026058197 > (6404) 3 > (6404) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -1.6500 0.2500 0.0000 C 0 0 0 0 0 0 -1.6500 1.2500 0.0000 C 0 0 0 0 0 0 -2.5200 1.7600 0.0000 C 0 0 0 0 0 0 -3.3900 1.2500 0.0000 N 0 0 0 0 0 0 -3.3900 0.2500 0.0000 C 0 0 0 0 0 0 -2.5300 -0.2500 0.0000 N 0 0 0 0 0 0 -4.2500 -0.2400 0.0000 C 0 0 0 0 0 0 -5.1200 0.2500 0.0000 C 0 0 0 0 0 0 -5.1200 1.2500 0.0000 C 0 0 0 0 0 0 -4.2500 1.7600 0.0000 C 0 0 0 0 0 0 -2.5200 2.7600 0.0000 O 0 0 0 0 0 0 -0.7900 1.7500 0.0000 C 0 0 0 0 0 0 0.0700 1.2400 0.0000 C 0 0 0 0 0 0 0.0700 0.2400 0.0000 C 0 0 0 0 0 0 -0.8000 -0.2500 0.0000 N 0 0 0 0 0 0 -0.8100 -1.2500 0.0000 C 0 0 0 0 0 0 0.0600 -1.7600 0.0000 C 0 0 0 0 0 0 0.0600 -2.7600 0.0000 C 0 0 0 0 0 0 0.9300 -0.2600 0.0000 N 0 0 0 0 0 0 0.9500 1.7400 0.0000 C 0 0 0 0 0 0 1.8100 1.2300 0.0000 N 0 0 0 0 0 0 2.6800 1.7200 0.0000 C 0 0 0 0 0 0 3.5400 1.2200 0.0000 C 0 0 0 0 0 0 3.6300 0.2200 0.0000 O 0 0 0 0 0 0 4.6100 0.0100 0.0000 C 0 0 0 0 0 0 5.1200 0.8700 0.0000 C 0 0 0 0 0 0 4.4500 1.6200 0.0000 C 0 0 0 0 0 0 0.9500 2.7400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 20 1 0 14 15 1 0 14 19 2 0 15 16 1 0 16 17 1 0 17 18 2 0 20 21 1 0 20 28 2 0 21 22 1 0 22 23 1 0 23 24 1 0 23 27 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (6405) L438111 > (6405) C20H21N5O3 > (6405) 379.418640136719 > (6405) > (6405) 81 > (6405) E > (6405) 2 > (6405) MyriaScreenII > (6405) http://myriascreen.com/ > (6405) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CC=C)=N)C(NCC1OCCC1)=O > (6405) (2-imino-5-oxo-1-prop-2-enyl(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimidi n-3-yl))-N-(oxolan-2-ylmethyl)carboxamide > (6405) 8 > (6405) 4 > (6405) 5 > (6405) -4.06949949264526 > (6405) 1.3793488740921 > (6405) 3 > (6405) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 0.8500 0.4600 0.0000 C 0 0 0 0 0 0 1.4500 -0.3400 0.0000 C 0 0 0 0 0 0 2.4100 -0.0400 0.0000 N 0 0 0 0 0 0 2.4100 0.9500 0.0000 N 0 0 0 0 0 0 1.4600 1.2600 0.0000 C 0 0 0 0 0 0 1.1600 2.2200 0.0000 C 0 0 0 0 0 0 3.2200 1.5300 0.0000 C 0 0 0 0 0 0 3.2100 -0.6400 0.0000 C 0 0 0 0 0 0 3.0900 -1.6300 0.0000 C 0 0 0 0 0 0 3.9000 -2.2200 0.0000 C 0 0 0 0 0 0 4.8100 -1.8300 0.0000 C 0 0 0 0 0 0 4.9200 -0.8300 0.0000 C 0 0 0 0 0 0 4.1100 -0.2400 0.0000 C 0 0 0 0 0 0 1.1400 -1.3000 0.0000 O 0 0 0 0 0 0 -0.1300 0.4600 0.0000 N 0 0 0 0 0 0 -0.6400 -0.3900 0.0000 C 0 0 0 0 0 0 -1.6400 -0.3900 0.0000 C 0 0 0 0 0 0 -2.2400 -1.2000 0.0000 O 0 0 0 0 0 0 -3.1900 -0.8800 0.0000 C 0 0 0 0 0 0 -3.1800 0.1300 0.0000 C 0 0 0 0 0 0 -2.2300 0.4300 0.0000 C 0 0 0 0 0 0 -1.9100 1.3800 0.0000 C 0 0 0 0 0 0 -4.0500 0.6400 0.0000 C 0 0 0 0 0 0 -4.9200 0.1400 0.0000 C 0 0 0 0 0 0 -4.9200 -0.8600 0.0000 C 0 0 0 0 0 0 -4.0700 -1.3800 0.0000 C 0 0 0 0 0 0 -0.1500 -1.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 1 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 1 0 16 17 1 0 16 27 2 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 1 0 19 26 2 0 20 21 1 0 20 23 2 0 21 22 1 0 23 24 1 0 24 25 2 0 25 26 1 0 M END > (6406) L438480 > (6406) C21H19N3O3 > (6406) 361.400268554688 > (6406) > (6406) 81 > (6406) F > (6406) 2 > (6406) MyriaScreenII > (6406) http://myriascreen.com/ > (6406) c1(c(n(c2ccccc2)n(c1C)C)=O)NC(c1oc2ccccc2c1C)=O > (6406) N-(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))(3-methylbenzo[d]furan-2-yl)c arboxamide > (6406) 6 > (6406) 4 > (6406) 1 > (6406) -4.82037448883057 > (6406) 3.83664560317993 > (6406) 3 > (6406) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -1.3100 0.0100 0.0000 C 0 0 0 0 0 0 -1.3100 1.0200 0.0000 C 0 0 0 0 0 0 -2.1800 1.5200 0.0000 C 0 0 0 0 0 0 -3.0400 1.0200 0.0000 N 0 0 0 0 0 0 -3.0500 0.0200 0.0000 C 0 0 0 0 0 0 -2.1900 -0.4900 0.0000 N 0 0 0 0 0 0 -3.9100 -0.4800 0.0000 C 0 0 0 0 0 0 -4.7700 0.0200 0.0000 C 0 0 0 0 0 0 -4.7700 1.0200 0.0000 C 0 0 0 0 0 0 -3.9100 1.5200 0.0000 C 0 0 0 0 0 0 -2.1700 2.5200 0.0000 O 0 0 0 0 0 0 -0.4400 1.5200 0.0000 C 0 0 0 0 0 0 0.4200 1.0000 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -0.4600 -0.5000 0.0000 N 0 0 0 0 0 0 -0.4600 -1.5000 0.0000 C 0 0 0 0 0 0 -1.3300 -1.9900 0.0000 C 0 0 0 0 0 0 -1.3400 -2.9900 0.0000 C 0 0 0 0 0 0 1.2800 -0.5000 0.0000 N 0 0 0 0 0 0 1.2900 1.5000 0.0000 C 0 0 0 0 0 0 2.1600 1.0000 0.0000 N 0 0 0 0 0 0 3.0300 1.4900 0.0000 C 0 0 0 0 0 0 3.0300 2.4900 0.0000 C 0 0 0 0 0 0 3.9000 2.9900 0.0000 C 0 0 0 0 0 0 4.7700 2.4700 0.0000 C 0 0 0 0 0 0 4.7600 1.4700 0.0000 C 0 0 0 0 0 0 3.8900 0.9900 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 20 1 0 14 15 1 0 14 19 2 0 15 16 1 0 16 17 1 0 17 18 2 0 20 21 1 0 20 28 2 0 21 22 1 0 22 23 1 0 22 27 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (6407) L440035 > (6407) C21H23N5O2 > (6407) 377.446105957031 > (6407) > (6407) 81 > (6407) G > (6407) 2 > (6407) MyriaScreenII > (6407) http://myriascreen.com/ > (6407) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CC=C)=N)C(NC1CCCCC1)=O > (6407) N-cyclohexyl(2-imino-5-oxo-1-prop-2-enyl(1,6-dihydropyridino[1,2-a]pyridino[2, 3-d]pyrimidin-3-yl))carboxamide > (6407) 7 > (6407) 4 > (6407) 4 > (6407) -4.60967254638672 > (6407) 3.1354033946991 > (6407) 2 > (6407) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -0.7800 0.2200 0.0000 C 0 0 0 0 0 0 -0.7800 1.2200 0.0000 C 0 0 0 0 0 0 -1.6400 1.7200 0.0000 C 0 0 0 0 0 0 -2.5100 1.2100 0.0000 N 0 0 0 0 0 0 -2.5000 0.2200 0.0000 C 0 0 0 0 0 0 -1.6400 -0.2800 0.0000 N 0 0 0 0 0 0 -3.3600 -0.2900 0.0000 C 0 0 0 0 0 0 -4.2400 0.2000 0.0000 C 0 0 0 0 0 0 -4.2400 1.2000 0.0000 C 0 0 0 0 0 0 -3.3700 1.7000 0.0000 C 0 0 0 0 0 0 -5.1000 1.7000 0.0000 C 0 0 0 0 0 0 -1.6500 2.7100 0.0000 O 0 0 0 0 0 0 0.0800 1.7300 0.0000 C 0 0 0 0 0 0 0.9400 1.2300 0.0000 C 0 0 0 0 0 0 0.9500 0.2300 0.0000 C 0 0 0 0 0 0 0.0900 -0.2800 0.0000 N 0 0 0 0 0 0 0.0900 -1.2700 0.0000 C 0 0 0 0 0 0 -0.7600 -1.7700 0.0000 C 0 0 0 0 0 0 -0.8700 -2.7600 0.0000 O 0 0 0 0 0 0 -1.8400 -2.9700 0.0000 C 0 0 0 0 0 0 -2.3400 -2.1100 0.0000 C 0 0 0 0 0 0 -1.6300 -1.2600 0.0000 C 0 0 0 0 0 0 1.8100 -0.2600 0.0000 N 0 0 0 0 0 0 1.8000 1.7300 0.0000 C 0 0 0 0 0 0 2.6600 1.2300 0.0000 N 0 0 0 0 0 0 3.5200 1.7400 0.0000 C 0 0 0 0 0 0 4.4300 1.3400 0.0000 C 0 0 0 0 0 0 5.1000 2.0900 0.0000 C 0 0 0 0 0 0 4.6000 2.9500 0.0000 C 0 0 0 0 0 0 3.6200 2.7400 0.0000 C 0 0 0 0 0 0 1.8000 2.7200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 13 14 2 0 14 15 1 0 14 24 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 21 22 1 0 24 25 1 0 24 31 2 0 25 26 1 0 26 27 1 0 26 30 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (6408) L441112 > (6408) C23H23N5O3 > (6408) 417.467529296875 > (6408) > (6408) 81 > (6408) H > (6408) 2 > (6408) MyriaScreenII > (6408) http://myriascreen.com/ > (6408) c12c(c(=O)n3c(n2)ccc(C)c3)cc(c(n1Cc1occc1)=N)C(NC1CCCC1)=O > (6408) N-cyclopentyl[1-(2-furylmethyl)-2-imino-8-methyl-5-oxo(1,6-dihydropyridino[1,2 -a]pyridino[2,3-d]pyrimidin-3-yl)]carboxamide > (6408) 8 > (6408) 4 > (6408) 4 > (6408) -4.89651679992676 > (6408) 3.59060883522034 > (6408) 3 > (6408) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.7500 -0.2700 0.0000 C 0 0 0 0 0 0 1.0500 0.6800 0.0000 C 0 0 0 0 0 0 0.4600 1.4800 0.0000 C 0 0 0 0 0 0 1.0400 2.3000 0.0000 N 0 0 0 0 0 0 1.9900 2.0000 0.0000 C 0 0 0 0 0 0 2.0000 1.0000 0.0000 S 0 0 0 0 0 0 2.8000 2.5900 0.0000 S 0 0 0 0 0 0 0.7300 3.2500 0.0000 C 0 0 0 0 0 0 1.3900 3.9900 0.0000 C 0 0 0 0 0 0 -0.5400 1.4700 0.0000 O 0 0 0 0 0 0 1.3400 -1.0800 0.0000 C 0 0 0 0 0 0 0.7600 -1.8900 0.0000 N 0 0 0 0 0 0 -0.1900 -1.5900 0.0000 C 0 0 0 0 0 0 -0.2000 -0.5900 0.0000 C 0 0 0 0 0 0 -1.0700 -0.0900 0.0000 C 0 0 0 0 0 0 -1.9300 -0.5900 0.0000 C 0 0 0 0 0 0 -1.9300 -1.5900 0.0000 C 0 0 0 0 0 0 -1.0700 -2.0900 0.0000 C 0 0 0 0 0 0 -2.8000 -0.0900 0.0000 Br 0 0 0 0 0 0 1.0700 -2.8400 0.0000 C 0 0 0 0 0 0 2.0500 -3.0400 0.0000 C 0 0 0 0 0 0 2.3700 -3.9900 0.0000 C 0 0 0 0 0 0 2.3400 -1.0700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 11 1 0 1 14 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 11 12 1 0 11 23 2 0 12 13 1 0 12 20 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 20 21 1 0 21 22 1 0 M END > (6409) L441244 > (6409) C16H15BrN2O2S2 > (6409) 411.343383789063 > (6409) > (6409) 81 > (6409) A > (6409) 3 > (6409) MyriaScreenII > (6409) http://myriascreen.com/ > (6409) C1(=C2\C(N(CC)C(S2)=S)=O)/C(N(CCC)c2c1cc(cc2)Br)=O > (6409) 5-(5-bromo-2-oxo-1-propylbenzo[d]azolidin-3-ylidene)-3-ethyl-2-thioxo-1,3-thia zolidin-4-one > (6409) 4 > (6409) 4 > (6409) 3 > (6409) -4.80399799346924 > (6409) 3.84576725959778 > (6409) 2 > (6409) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.7400 -0.7400 0.0000 C 0 0 0 0 0 0 1.0500 0.2100 0.0000 C 0 0 0 0 0 0 0.4600 1.0100 0.0000 C 0 0 0 0 0 0 1.0400 1.8200 0.0000 N 0 0 0 0 0 0 2.0000 1.5200 0.0000 C 0 0 0 0 0 0 2.0000 0.5200 0.0000 S 0 0 0 0 0 0 2.8000 2.1100 0.0000 S 0 0 0 0 0 0 0.7200 2.7700 0.0000 C 0 0 0 0 0 0 1.3900 3.5200 0.0000 C 0 0 0 0 0 0 1.0800 4.4600 0.0000 C 0 0 0 0 0 0 -0.5400 1.0000 0.0000 O 0 0 0 0 0 0 1.3500 -1.5500 0.0000 C 0 0 0 0 0 0 0.7600 -2.3600 0.0000 N 0 0 0 0 0 0 -0.1900 -2.0600 0.0000 C 0 0 0 0 0 0 -0.2000 -1.0600 0.0000 C 0 0 0 0 0 0 -1.0700 -0.5600 0.0000 C 0 0 0 0 0 0 -1.9400 -1.0600 0.0000 C 0 0 0 0 0 0 -1.9400 -2.0600 0.0000 C 0 0 0 0 0 0 -1.0700 -2.5600 0.0000 C 0 0 0 0 0 0 -2.8000 -0.5600 0.0000 Br 0 0 0 0 0 0 1.0700 -3.3100 0.0000 C 0 0 0 0 0 0 2.0500 -3.5200 0.0000 C 0 0 0 0 0 0 2.3600 -4.4600 0.0000 C 0 0 0 0 0 0 2.3400 -1.5500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 15 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 2 0 12 13 1 0 12 24 2 0 13 14 1 0 13 21 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 21 22 1 0 22 23 1 0 M END > (6410) L441503 > (6410) C17H15BrN2O2S2 > (6410) 423.354370117188 > (6410) > (6410) 81 > (6410) B > (6410) 3 > (6410) MyriaScreenII > (6410) http://myriascreen.com/ > (6410) C1(=C2\C(N(CC=C)C(S2)=S)=O)/C(N(CCC)c2c1cc(cc2)Br)=O > (6410) 5-(5-bromo-2-oxo-1-propylbenzo[d]azolidin-3-ylidene)-3-prop-2-enyl-2-thioxo-1, 3-thiazolidin-4-one > (6410) 4 > (6410) 4 > (6410) 4 > (6410) -4.96534633636475 > (6410) 4.14879131317139 > (6410) 2 > (6410) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -1.6700 0.2500 0.0000 C 0 0 0 0 0 0 -1.6700 1.2400 0.0000 C 0 0 0 0 0 0 -2.5400 1.7500 0.0000 C 0 0 0 0 0 0 -3.4000 1.2500 0.0000 N 0 0 0 0 0 0 -3.4000 0.2500 0.0000 C 0 0 0 0 0 0 -2.5400 -0.2600 0.0000 N 0 0 0 0 0 0 -4.2700 -0.2500 0.0000 C 0 0 0 0 0 0 -5.1200 0.2500 0.0000 C 0 0 0 0 0 0 -5.1200 1.2500 0.0000 C 0 0 0 0 0 0 -4.2700 1.7600 0.0000 C 0 0 0 0 0 0 -2.5300 2.7500 0.0000 O 0 0 0 0 0 0 -0.8100 1.7400 0.0000 C 0 0 0 0 0 0 0.0600 1.2300 0.0000 C 0 0 0 0 0 0 0.0600 0.2400 0.0000 C 0 0 0 0 0 0 -0.8100 -0.2600 0.0000 N 0 0 0 0 0 0 -0.8200 -1.2600 0.0000 C 0 0 0 0 0 0 -1.6900 -1.7500 0.0000 C 0 0 0 0 0 0 -1.6900 -2.7500 0.0000 C 0 0 0 0 0 0 0.9200 -0.2700 0.0000 N 0 0 0 0 0 0 0.9300 1.7300 0.0000 C 0 0 0 0 0 0 1.8000 1.2300 0.0000 N 0 0 0 0 0 0 2.6700 1.7300 0.0000 C 0 0 0 0 0 0 3.5300 1.2200 0.0000 C 0 0 0 0 0 0 3.6400 0.2300 0.0000 O 0 0 0 0 0 0 4.6100 0.0100 0.0000 C 0 0 0 0 0 0 5.1200 0.8700 0.0000 C 0 0 0 0 0 0 4.4500 1.6200 0.0000 C 0 0 0 0 0 0 0.9400 2.7300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 20 1 0 14 15 1 0 14 19 2 0 15 16 1 0 16 17 1 0 17 18 2 0 20 21 1 0 20 28 2 0 21 22 1 0 22 23 1 0 23 24 1 0 23 27 2 0 24 25 1 0 25 26 2 0 26 27 1 0 M END > (6411) L441643 > (6411) C20H17N5O3 > (6411) 375.386871337891 > (6411) > (6411) 81 > (6411) C > (6411) 3 > (6411) MyriaScreenII > (6411) http://myriascreen.com/ > (6411) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CC=C)=N)C(NCc1occc1)=O > (6411) N-(2-furylmethyl)(2-imino-5-oxo-1-prop-2-enyl(1,6-dihydropyridino[1,2-a]pyridi no[2,3-d]pyrimidin-3-yl))carboxamide > (6411) 8 > (6411) 4 > (6411) 5 > (6411) -4.23220872879028 > (6411) 2.06297969818115 > (6411) 3 > (6411) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.0100 0.2500 0.0000 C 0 0 0 0 0 0 -0.0100 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 N 0 0 0 0 0 0 -1.7400 0.2500 0.0000 C 0 0 0 0 0 0 -0.8800 -0.2500 0.0000 N 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7600 0.0000 C 0 0 0 0 0 0 -0.8700 2.7600 0.0000 O 0 0 0 0 0 0 0.8600 1.7400 0.0000 C 0 0 0 0 0 0 1.7200 1.2300 0.0000 C 0 0 0 0 0 0 1.7200 0.2300 0.0000 C 0 0 0 0 0 0 0.8500 -0.2500 0.0000 N 0 0 0 0 0 0 0.8400 -1.2600 0.0000 C 0 0 0 0 0 0 -0.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.0300 -2.7600 0.0000 C 0 0 0 0 0 0 2.5900 -0.2600 0.0000 N 0 0 0 0 0 0 2.6000 1.7300 0.0000 C 0 0 0 0 0 0 2.6000 2.7300 0.0000 O 0 0 0 0 0 0 3.4600 1.2300 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 20 1 0 14 15 1 0 14 19 2 0 15 16 1 0 16 17 1 0 17 18 2 0 20 21 2 0 20 22 1 0 M END > (6412) L441651 > (6412) C15H13N5O2 > (6412) 295.300720214844 > (6412) > (6412) 81 > (6412) D > (6412) 3 > (6412) MyriaScreenII > (6412) http://myriascreen.com/ > (6412) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CC=C)=N)C(=O)N > (6412) 2-imino-5-oxo-1-prop-2-enyl-1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimidin e-3-carboxamide > (6412) 7 > (6412) 4 > (6412) 3 > (6412) -3.22245621681213 > (6412) 0.356781601905823 > (6412) 2 > (6412) 3 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -1.6500 -0.2500 0.0000 C 0 0 0 0 0 0 -1.6500 0.7500 0.0000 C 0 0 0 0 0 0 -2.5200 1.2500 0.0000 C 0 0 0 0 0 0 -3.3800 0.7500 0.0000 N 0 0 0 0 0 0 -3.3900 -0.2500 0.0000 C 0 0 0 0 0 0 -2.5300 -0.7500 0.0000 N 0 0 0 0 0 0 -4.2500 -0.7500 0.0000 C 0 0 0 0 0 0 -5.1200 -0.2500 0.0000 C 0 0 0 0 0 0 -5.1200 0.7500 0.0000 C 0 0 0 0 0 0 -4.2500 1.2600 0.0000 C 0 0 0 0 0 0 -2.5200 2.2600 0.0000 O 0 0 0 0 0 0 -0.7900 1.2500 0.0000 C 0 0 0 0 0 0 0.0800 0.7300 0.0000 C 0 0 0 0 0 0 0.0700 -0.2700 0.0000 C 0 0 0 0 0 0 -0.8000 -0.7500 0.0000 N 0 0 0 0 0 0 -0.8100 -1.7600 0.0000 C 0 0 0 0 0 0 -1.6700 -2.2600 0.0000 C 0 0 0 0 0 0 0.9400 -0.7700 0.0000 N 0 0 0 0 0 0 0.9500 1.2300 0.0000 C 0 0 0 0 0 0 1.8100 0.7300 0.0000 N 0 0 0 0 0 0 2.6700 1.2300 0.0000 C 0 0 0 0 0 0 3.5300 0.7300 0.0000 C 0 0 0 0 0 0 3.6400 -0.2600 0.0000 O 0 0 0 0 0 0 4.6200 -0.4600 0.0000 C 0 0 0 0 0 0 5.1200 0.4000 0.0000 C 0 0 0 0 0 0 4.4500 1.1400 0.0000 C 0 0 0 0 0 0 0.9500 2.2300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 19 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 1 0 19 20 1 0 19 27 2 0 20 21 1 0 21 22 1 0 22 23 1 0 22 26 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > (6413) L441716 > (6413) C19H21N5O3 > (6413) 367.407653808594 > (6413) > (6413) 81 > (6413) E > (6413) 3 > (6413) MyriaScreenII > (6413) http://myriascreen.com/ > (6413) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CC)=N)C(NCC1OCCC1)=O > (6413) (1-ethyl-2-imino-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimidin-3-yl ))-N-(oxolan-2-ylmethyl)carboxamide > (6413) 8 > (6413) 4 > (6413) 4 > (6413) -3.90817379951477 > (6413) 1.07634770870209 > (6413) 3 > (6413) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.7400 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -3.8900 0.7500 0.0000 N 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 N 0 0 0 0 0 0 -4.7600 -0.7400 0.0000 C 0 0 0 0 0 0 -5.6200 -0.2500 0.0000 C 0 0 0 0 0 0 -5.6200 0.7500 0.0000 C 0 0 0 0 0 0 -4.7600 1.2600 0.0000 C 0 0 0 0 0 0 -3.0300 2.2600 0.0000 O 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7400 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2600 0.0000 C 0 0 0 0 0 0 -1.3100 -0.7500 0.0000 N 0 0 0 0 0 0 -1.3100 -1.7600 0.0000 C 0 0 0 0 0 0 -2.1800 -2.2600 0.0000 C 0 0 0 0 0 0 0.4300 -0.7700 0.0000 N 0 0 0 0 0 0 0.4300 1.2300 0.0000 C 0 0 0 0 0 0 0.4400 2.2300 0.0000 O 0 0 0 0 0 0 1.3000 0.7300 0.0000 N 0 0 0 0 0 0 2.1600 1.2300 0.0000 C 0 0 0 0 0 0 3.0200 0.7300 0.0000 C 0 0 0 0 0 0 3.8900 1.2300 0.0000 C 0 0 0 0 0 0 4.7500 0.7300 0.0000 O 0 0 0 0 0 0 5.6200 1.2200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 19 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > (6414) L441724 > (6414) C18H21N5O3 > (6414) 355.396636962891 > (6414) > (6414) 81 > (6414) F > (6414) 3 > (6414) MyriaScreenII > (6414) http://myriascreen.com/ > (6414) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CC)=N)C(=O)NCCCOC > (6414) (1-ethyl-2-imino-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimidin-3-yl ))-N-(3-methoxypropyl)carboxamide > (6414) 8 > (6414) 4 > (6414) 6 > (6414) -3.77909660339355 > (6414) 0.808512806892395 > (6414) 3 > (6414) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -1.6500 -0.2600 0.0000 C 0 0 0 0 0 0 -1.6500 0.7400 0.0000 C 0 0 0 0 0 0 -2.5200 1.2600 0.0000 C 0 0 0 0 0 0 -3.3800 0.7500 0.0000 N 0 0 0 0 0 0 -3.3900 -0.2600 0.0000 C 0 0 0 0 0 0 -2.5300 -0.7600 0.0000 N 0 0 0 0 0 0 -4.2600 -0.7500 0.0000 C 0 0 0 0 0 0 -5.1200 -0.2600 0.0000 C 0 0 0 0 0 0 -5.1200 0.7500 0.0000 C 0 0 0 0 0 0 -4.2600 1.2600 0.0000 C 0 0 0 0 0 0 -2.5200 2.2500 0.0000 O 0 0 0 0 0 0 -0.7900 1.2500 0.0000 C 0 0 0 0 0 0 0.0800 0.7300 0.0000 C 0 0 0 0 0 0 0.0700 -0.2700 0.0000 C 0 0 0 0 0 0 -0.8000 -0.7600 0.0000 N 0 0 0 0 0 0 -0.8100 -1.7600 0.0000 C 0 0 0 0 0 0 -1.6700 -2.2500 0.0000 C 0 0 0 0 0 0 0.9400 -0.7700 0.0000 N 0 0 0 0 0 0 0.9500 1.2300 0.0000 C 0 0 0 0 0 0 1.8100 0.7300 0.0000 N 0 0 0 0 0 0 2.6700 1.2300 0.0000 C 0 0 0 0 0 0 3.5400 0.7300 0.0000 C 0 0 0 0 0 0 3.6400 -0.2600 0.0000 O 0 0 0 0 0 0 4.6200 -0.4700 0.0000 C 0 0 0 0 0 0 5.1200 0.3900 0.0000 C 0 0 0 0 0 0 4.4500 1.1300 0.0000 C 0 0 0 0 0 0 0.9500 2.2200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 19 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 1 0 19 20 1 0 19 27 2 0 20 21 1 0 21 22 1 0 22 23 1 0 22 26 2 0 23 24 1 0 24 25 2 0 25 26 1 0 M END > (6415) L441775 > (6415) C19H17N5O3 > (6415) 363.375885009766 > (6415) > (6415) 81 > (6415) G > (6415) 3 > (6415) MyriaScreenII > (6415) http://myriascreen.com/ > (6415) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CC)=N)C(NCc1occc1)=O > (6415) (1-ethyl-2-imino-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimidin-3-yl ))-N-(2-furylmethyl)carboxamide > (6415) 8 > (6415) 4 > (6415) 4 > (6415) -4.07088041305542 > (6415) 1.7599755525589 > (6415) 3 > (6415) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.4400 -0.2600 0.0000 C 0 0 0 0 0 0 -0.4400 0.7400 0.0000 C 0 0 0 0 0 0 -1.3000 1.2600 0.0000 C 0 0 0 0 0 0 -2.1600 0.7500 0.0000 N 0 0 0 0 0 0 -2.1700 -0.2600 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7600 0.0000 N 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.8900 -0.2600 0.0000 C 0 0 0 0 0 0 -3.8900 0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2600 0.0000 C 0 0 0 0 0 0 -1.3000 2.2500 0.0000 O 0 0 0 0 0 0 0.4400 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7300 0.0000 C 0 0 0 0 0 0 1.3000 -0.2700 0.0000 C 0 0 0 0 0 0 0.4300 -0.7600 0.0000 N 0 0 0 0 0 0 0.4200 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4500 -2.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.7700 0.0000 N 0 0 0 0 0 0 2.1700 1.2300 0.0000 C 0 0 0 0 0 0 2.1800 2.2200 0.0000 O 0 0 0 0 0 0 3.0300 0.7300 0.0000 N 0 0 0 0 0 0 3.8900 1.2300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 19 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 1 0 19 20 2 0 19 21 1 0 21 22 1 0 M END > (6416) L441910 > (6416) C15H15N5O2 > (6416) 297.316589355469 > (6416) > (6416) 81 > (6416) H > (6416) 3 > (6416) MyriaScreenII > (6416) http://myriascreen.com/ > (6416) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CC)=N)C(=O)NC > (6416) (1-ethyl-2-imino-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimidin-3-yl ))-N-methylcarboxamide > (6416) 7 > (6416) 4 > (6416) 2 > (6416) -3.41659426689148 > (6416) 0.556999981403351 > (6416) 2 > (6416) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.0100 0.5000 0.0000 C 0 0 0 0 0 0 -0.0100 1.4900 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -1.7400 1.5000 0.0000 N 0 0 0 0 0 0 -1.7500 0.5000 0.0000 C 0 0 0 0 0 0 -0.8800 0.0000 0.0000 N 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 3.0000 0.0000 O 0 0 0 0 0 0 0.8600 1.9900 0.0000 C 0 0 0 0 0 0 1.7300 1.4900 0.0000 C 0 0 0 0 0 0 1.7200 0.4800 0.0000 C 0 0 0 0 0 0 0.8500 0.0000 0.0000 N 0 0 0 0 0 0 0.8500 -1.0000 0.0000 C 0 0 0 0 0 0 -0.0300 -1.5100 0.0000 C 0 0 0 0 0 0 -0.0300 -2.5100 0.0000 O 0 0 0 0 0 0 -0.9000 -3.0000 0.0000 C 0 0 0 0 0 0 2.5800 -0.0200 0.0000 N 0 0 0 0 0 0 2.6000 1.9800 0.0000 C 0 0 0 0 0 0 3.4600 2.4800 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 21 1 0 14 15 1 0 14 20 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 21 22 3 0 M END > (6417) L442011 > (6417) C15H13N5O2 > (6417) 295.300720214844 > (6417) > (6417) 81 > (6417) A > (6417) 4 > (6417) MyriaScreenII > (6417) http://myriascreen.com/ > (6417) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CCOC)=N)C#N > (6417) 2-imino-1-(2-methoxyethyl)-5-oxo-1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyri midine-3-carbonitrile > (6417) 7 > (6417) 4 > (6417) 3 > (6417) -3.05428862571716 > (6417) -0.802290916442871 > (6417) 2 > (6417) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -1.6600 0.3500 0.0000 C 0 0 0 0 0 0 -1.6600 1.3500 0.0000 C 0 0 0 0 0 0 -2.5200 1.8500 0.0000 C 0 0 0 0 0 0 -3.3900 1.3500 0.0000 N 0 0 0 0 0 0 -3.4000 0.3500 0.0000 C 0 0 0 0 0 0 -2.5400 -0.1500 0.0000 N 0 0 0 0 0 0 -4.2600 -0.1500 0.0000 C 0 0 0 0 0 0 -5.1100 0.3500 0.0000 C 0 0 0 0 0 0 -5.1100 1.3500 0.0000 C 0 0 0 0 0 0 -4.2600 1.8600 0.0000 C 0 0 0 0 0 0 -2.5200 2.8600 0.0000 O 0 0 0 0 0 0 -0.7900 1.8500 0.0000 C 0 0 0 0 0 0 0.0800 1.3300 0.0000 C 0 0 0 0 0 0 0.0700 0.3400 0.0000 C 0 0 0 0 0 0 -0.8000 -0.1500 0.0000 N 0 0 0 0 0 0 -0.8000 -1.1500 0.0000 C 0 0 0 0 0 0 -1.6800 -1.6500 0.0000 C 0 0 0 0 0 0 -1.7900 -2.6500 0.0000 O 0 0 0 0 0 0 -2.7700 -2.8600 0.0000 C 0 0 0 0 0 0 -3.2700 -1.9900 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 0.9400 -0.1600 0.0000 N 0 0 0 0 0 0 0.9500 1.8400 0.0000 C 0 0 0 0 0 0 1.8100 1.3300 0.0000 N 0 0 0 0 0 0 2.6800 1.8300 0.0000 C 0 0 0 0 0 0 3.5400 1.3300 0.0000 C 0 0 0 0 0 0 3.6400 0.3400 0.0000 O 0 0 0 0 0 0 4.6100 0.1300 0.0000 C 0 0 0 0 0 0 5.1100 0.9900 0.0000 C 0 0 0 0 0 0 4.4500 1.7300 0.0000 C 0 0 0 0 0 0 0.9500 2.8300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 21 1 0 18 19 1 0 19 20 1 0 20 21 1 0 23 24 1 0 23 31 2 0 24 25 1 0 25 26 1 0 26 27 1 0 26 30 2 0 27 28 1 0 28 29 2 0 29 30 1 0 M END > (6418) L442046 > (6418) C22H21N5O4 > (6418) 419.440032958984 > (6418) > (6418) 81 > (6418) B > (6418) 4 > (6418) MyriaScreenII > (6418) http://myriascreen.com/ > (6418) c12c(c(=O)n3c(n2)cccc3)cc(c(n1CC1OCCC1)=N)C(NCc1occc1)=O > (6418) N-(2-furylmethyl)[2-imino-5-oxo-1-(oxolan-2-ylmethyl)(1,6-dihydropyridino[1,2- a]pyridino[2,3-d]pyrimidin-3-yl)]carboxamide > (6418) 9 > (6418) 4 > (6418) 5 > (6418) -4.34273862838745 > (6418) 1.78335785865784 > (6418) 4 > (6418) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.1200 0.0000 C 0 0 0 0 0 0 -0.8700 0.8700 0.0000 C 0 0 0 0 0 0 -1.7400 1.3900 0.0000 C 0 0 0 0 0 0 -2.6100 0.8800 0.0000 N 0 0 0 0 0 0 -2.6100 -0.1200 0.0000 C 0 0 0 0 0 0 -1.7500 -0.6200 0.0000 N 0 0 0 0 0 0 -3.4700 -0.6200 0.0000 C 0 0 0 0 0 0 -4.3400 -0.1200 0.0000 C 0 0 0 0 0 0 -4.3400 0.8800 0.0000 C 0 0 0 0 0 0 -3.4700 1.3900 0.0000 C 0 0 0 0 0 0 -1.7400 2.3900 0.0000 O 0 0 0 0 0 0 -0.0100 1.3800 0.0000 C 0 0 0 0 0 0 0.8600 0.8600 0.0000 C 0 0 0 0 0 0 1.7300 1.3600 0.0000 S 0 0 0 0 0 0 2.2500 0.5300 0.0000 O 0 0 0 0 0 0 1.2400 2.2300 0.0000 O 0 0 0 0 0 0 2.6000 1.8500 0.0000 C 0 0 0 0 0 0 3.4500 1.3300 0.0000 C 0 0 0 0 0 0 4.3200 1.8300 0.0000 C 0 0 0 0 0 0 4.3400 2.8200 0.0000 C 0 0 0 0 0 0 3.4600 3.3300 0.0000 C 0 0 0 0 0 0 2.6000 2.8400 0.0000 C 0 0 0 0 0 0 0.8500 -0.1300 0.0000 C 0 0 0 0 0 0 -0.0200 -0.6200 0.0000 N 0 0 0 0 0 0 -0.0300 -1.6200 0.0000 C 0 0 0 0 0 0 -0.8900 -2.1200 0.0000 C 0 0 0 0 0 0 -1.0100 -3.1300 0.0000 O 0 0 0 0 0 0 -1.9900 -3.3300 0.0000 C 0 0 0 0 0 0 -2.4900 -2.4600 0.0000 C 0 0 0 0 0 0 -1.8100 -1.7200 0.0000 C 0 0 0 0 0 0 1.7200 -0.6400 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 1 0 23 31 2 0 24 25 1 0 25 26 1 0 26 27 1 0 26 30 2 0 27 28 1 0 28 29 2 0 29 30 1 0 M END > (6419) L442127 > (6419) C22H16N4O4S > (6419) 432.459594726563 > (6419) > (6419) 81 > (6419) C > (6419) 4 > (6419) MyriaScreenII > (6419) http://myriascreen.com/ > (6419) c12c(c(=O)n3c(n2)cccc3)cc(c(n1Cc1occc1)=N)S(=O)(=O)c1ccccc1 > (6419) 1-(2-furylmethyl)-2-imino-3-(phenylsulfonyl)-1,6-dihydropyridino[1,2-a]pyridin o[2,3-d]pyrimidin-5-one > (6419) 8 > (6419) 4 > (6419) 3 > (6419) -4.56158971786499 > (6419) 2.130291223526 > (6419) 4 > (6419) 1 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 0 0 0 0 0 0999 V2000 -1.3100 0.7700 0.0000 C 0 0 0 0 0 0 -1.3100 1.7700 0.0000 C 0 0 0 0 0 0 -2.1800 2.2700 0.0000 C 0 0 0 0 0 0 -3.0500 1.7700 0.0000 N 0 0 0 0 0 0 -3.0500 0.7700 0.0000 C 0 0 0 0 0 0 -2.1900 0.2700 0.0000 N 0 0 0 0 0 0 -3.9100 0.2700 0.0000 C 0 0 0 0 0 0 -4.7700 0.7700 0.0000 C 0 0 0 0 0 0 -4.7700 1.7700 0.0000 C 0 0 0 0 0 0 -3.9100 2.2800 0.0000 C 0 0 0 0 0 0 -2.1700 3.2800 0.0000 O 0 0 0 0 0 0 -0.4500 2.2700 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 1.2900 2.2500 0.0000 S 0 0 0 0 0 0 2.1700 2.7400 0.0000 C 0 0 0 0 0 0 2.1700 3.7300 0.0000 C 0 0 0 0 0 0 3.0300 4.2200 0.0000 C 0 0 0 0 0 0 3.9100 3.7100 0.0000 C 0 0 0 0 0 0 3.8900 2.7100 0.0000 C 0 0 0 0 0 0 3.0200 2.2200 0.0000 C 0 0 0 0 0 0 4.7700 4.2000 0.0000 C 0 0 0 0 0 0 0.8000 3.1200 0.0000 O 0 0 0 0 0 0 1.8200 1.4100 0.0000 O 0 0 0 0 0 0 0.4200 0.7500 0.0000 C 0 0 0 0 0 0 -0.4500 0.2700 0.0000 N 0 0 0 0 0 0 -0.4600 -0.7400 0.0000 C 0 0 0 0 0 0 -1.3200 -1.2300 0.0000 C 0 0 0 0 0 0 -1.3300 -2.2300 0.0000 C 0 0 0 0 0 0 -2.2000 -2.7300 0.0000 N 0 0 0 0 0 0 -3.0500 -2.2200 0.0000 C 0 0 0 0 0 0 -3.9300 -2.7100 0.0000 C 0 0 0 0 0 0 -3.9300 -3.7100 0.0000 O 0 0 0 0 0 0 -3.0700 -4.2200 0.0000 C 0 0 0 0 0 0 -2.2000 -3.7300 0.0000 C 0 0 0 0 0 0 1.2900 0.2500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 24 1 0 14 15 1 0 14 22 2 0 14 23 2 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 24 25 1 0 24 35 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 34 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 M END > (6420) L442135 > (6420) C25H27N5O4S > (6420) 493.586669921875 > (6420) > (6420) 81 > (6420) D > (6420) 4 > (6420) MyriaScreenII > (6420) http://myriascreen.com/ > (6420) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CCCN1CCOCC1)=N)S(c1ccc(cc1)C)(=O)=O > (6420) 2-imino-3-[(4-methylphenyl)sulfonyl]-1-(3-morpholin-4-ylpropyl)-1,6-dihydropyr idino[1,2-a]pyridino[2,3-d]pyrimidin-5-one > (6420) 9 > (6420) 4 > (6420) 4 > (6420) -4.705322265625 > (6420) 1.3721125125885 > (6420) 4 > (6420) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.8800 -0.2300 0.0000 C 0 0 0 0 0 0 -0.8800 0.7700 0.0000 C 0 0 0 0 0 0 -1.7500 1.2800 0.0000 C 0 0 0 0 0 0 -2.6100 0.7700 0.0000 N 0 0 0 0 0 0 -2.6200 -0.2300 0.0000 C 0 0 0 0 0 0 -1.7500 -0.7300 0.0000 N 0 0 0 0 0 0 -3.4800 -0.7300 0.0000 C 0 0 0 0 0 0 -4.3400 -0.2300 0.0000 C 0 0 0 0 0 0 -4.3400 0.7700 0.0000 C 0 0 0 0 0 0 -3.4800 1.2900 0.0000 C 0 0 0 0 0 0 -1.7400 2.2900 0.0000 O 0 0 0 0 0 0 -0.0100 1.2700 0.0000 C 0 0 0 0 0 0 0.8600 0.7600 0.0000 C 0 0 0 0 0 0 1.7300 1.2600 0.0000 S 0 0 0 0 0 0 2.2600 0.4100 0.0000 O 0 0 0 0 0 0 1.2300 2.1200 0.0000 O 0 0 0 0 0 0 2.6000 1.7400 0.0000 C 0 0 0 0 0 0 3.4500 1.2300 0.0000 C 0 0 0 0 0 0 4.3200 1.7200 0.0000 C 0 0 0 0 0 0 4.3400 2.7100 0.0000 C 0 0 0 0 0 0 3.4700 3.2200 0.0000 C 0 0 0 0 0 0 2.6100 2.7400 0.0000 C 0 0 0 0 0 0 0.8600 -0.2400 0.0000 C 0 0 0 0 0 0 -0.0200 -0.7300 0.0000 N 0 0 0 0 0 0 -0.0200 -1.7400 0.0000 C 0 0 0 0 0 0 -0.8900 -2.2300 0.0000 C 0 0 0 0 0 0 -0.9000 -3.2200 0.0000 C 0 0 0 0 0 0 1.7200 -0.7400 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 1 0 23 28 2 0 24 25 1 0 25 26 1 0 26 27 2 0 M END > (6421) L442151 > (6421) C20H16N4O3S > (6421) 392.438201904297 > (6421) > (6421) 81 > (6421) E > (6421) 4 > (6421) MyriaScreenII > (6421) http://myriascreen.com/ > (6421) c12c(c(=O)n3c(n1)cccc3)cc(c(n2CC=C)=N)S(=O)(=O)c1ccccc1 > (6421) 2-imino-3-(phenylsulfonyl)-1-prop-2-enyl-1,6-dihydropyridino[1,2-a]pyridino[2, 3-d]pyrimidin-5-one > (6421) 7 > (6421) 4 > (6421) 3 > (6421) -4.28850793838501 > (6421) 1.72644007205963 > (6421) 3 > (6421) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 1.2500 0.2400 0.0000 C 0 0 0 0 0 0 2.0900 1.6900 0.0000 C 0 0 0 0 0 0 2.9300 1.2100 0.0000 O 0 0 0 0 0 0 -1.2600 1.6900 0.0000 C 0 0 0 0 0 0 -2.0900 1.2100 0.0000 C 0 0 0 0 0 0 -2.9300 1.6900 0.0000 C 0 0 0 0 0 0 -2.9300 2.6600 0.0000 C 0 0 0 0 0 0 -2.0900 3.1400 0.0000 C 0 0 0 0 0 0 -1.2600 2.6600 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -1.6900 0.0000 C 0 0 0 0 0 0 -0.4200 -2.6600 0.0000 C 0 0 0 0 0 0 0.4200 -3.1400 0.0000 C 0 0 0 0 0 0 1.2600 -2.6600 0.0000 C 0 0 0 0 0 0 1.2600 -1.6900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (6422) L445991 > (6422) C16H14N2O > (6422) 250.300033569336 > (6422) > (6422) 81 > (6422) F > (6422) 4 > (6422) MyriaScreenII > (6422) http://myriascreen.com/ > (6422) n1(nc(c(c1)CO)c1ccccc1)c1ccccc1 > (6422) (1,3-diphenylpyrazol-4-yl)methan-1-ol > (6422) 3 > (6422) 4 > (6422) 2 > (6422) -4.3498010635376 > (6422) 4.00309991836548 > (6422) 1 > (6422) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 1.6700 0.2400 0.0000 C 0 0 0 0 0 0 2.5200 1.6900 0.0000 C 0 0 0 0 0 0 3.3500 1.2100 0.0000 O 0 0 0 0 0 0 -0.8400 1.6900 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -2.5100 1.6900 0.0000 C 0 0 0 0 0 0 -2.5100 2.6600 0.0000 C 0 0 0 0 0 0 -1.6800 3.1500 0.0000 C 0 0 0 0 0 0 -0.8400 2.6600 0.0000 C 0 0 0 0 0 0 -3.3500 3.1500 0.0000 Br 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -1.6900 0.0000 C 0 0 0 0 0 0 0.0000 -2.6600 0.0000 C 0 0 0 0 0 0 0.8400 -3.1500 0.0000 C 0 0 0 0 0 0 1.6800 -2.6600 0.0000 C 0 0 0 0 0 0 1.6800 -1.6900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (6423) L446025 > (6423) C16H13BrN2O > (6423) 329.196105957031 > (6423) > (6423) 81 > (6423) G > (6423) 4 > (6423) MyriaScreenII > (6423) http://myriascreen.com/ > (6423) n1(nc(c(c1)CO)c1ccc(cc1)Br)c1ccccc1 > (6423) [3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methan-1-ol > (6423) 3 > (6423) 4 > (6423) 2 > (6423) -4.61926317214966 > (6423) 4.5358247756958 > (6423) 1 > (6423) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.7300 0.0000 N 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 1.7000 0.0000 C 0 0 0 0 0 0 1.6700 0.7300 0.0000 C 0 0 0 0 0 0 2.5200 2.1800 0.0000 C 0 0 0 0 0 0 3.3600 1.7000 0.0000 O 0 0 0 0 0 0 -0.8400 2.1800 0.0000 C 0 0 0 0 0 0 -1.6800 1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 2.1800 0.0000 C 0 0 0 0 0 0 -2.5200 3.1500 0.0000 C 0 0 0 0 0 0 -1.6800 3.6300 0.0000 C 0 0 0 0 0 0 -0.8400 3.1500 0.0000 C 0 0 0 0 0 0 -3.3600 3.6400 0.0000 Cl 0 0 0 0 0 0 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -2.1800 0.0000 C 0 0 0 0 0 0 0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 1.6800 -2.1800 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -3.6400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (6424) L446092 > (6424) C16H12Cl2N2O > (6424) 319.189575195313 > (6424) > (6424) 81 > (6424) H > (6424) 4 > (6424) MyriaScreenII > (6424) http://myriascreen.com/ > (6424) n1(nc(c(c1)CO)c1ccc(cc1)Cl)c1ccc(cc1)Cl > (6424) [1,3-bis(4-chlorophenyl)pyrazol-4-yl]methan-1-ol > (6424) 3 > (6424) 4 > (6424) 2 > (6424) -4.82008790969849 > (6424) 5.03036403656006 > (6424) 1 > (6424) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.4200 0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 0.7300 0.0000 N 0 0 0 0 0 0 -0.4200 1.6900 0.0000 C 0 0 0 0 0 0 1.2600 1.6900 0.0000 C 0 0 0 0 0 0 1.2500 0.7300 0.0000 C 0 0 0 0 0 0 2.1000 2.1800 0.0000 C 0 0 0 0 0 0 2.9300 1.6900 0.0000 O 0 0 0 0 0 0 -1.2600 2.1800 0.0000 C 0 0 0 0 0 0 -2.1000 1.6900 0.0000 C 0 0 0 0 0 0 -2.9300 2.1800 0.0000 C 0 0 0 0 0 0 -2.9300 3.1500 0.0000 C 0 0 0 0 0 0 -2.1000 3.6300 0.0000 C 0 0 0 0 0 0 -1.2600 3.1500 0.0000 C 0 0 0 0 0 0 0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -2.1800 0.0000 C 0 0 0 0 0 0 0.4200 -2.6600 0.0000 C 0 0 0 0 0 0 1.2600 -2.1800 0.0000 C 0 0 0 0 0 0 1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 0.4200 -3.6300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (6425) L446122 > (6425) C16H13FN2O > (6425) 268.290496826172 > (6425) > (6425) 81 > (6425) A > (6425) 5 > (6425) MyriaScreenII > (6425) http://myriascreen.com/ > (6425) n1(nc(c(c1)CO)c1ccccc1)c1ccc(cc1)F > (6425) [1-(4-fluorophenyl)-3-phenylpyrazol-4-yl]methan-1-ol > (6425) 3 > (6425) 4 > (6425) 2 > (6425) -4.40930080413818 > (6425) 4.1635308265686 > (6425) 1 > (6425) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 1.2500 0.2400 0.0000 C 0 0 0 0 0 0 2.0900 1.6900 0.0000 C 0 0 0 0 0 0 2.9300 1.2100 0.0000 O 0 0 0 0 0 0 -1.2600 1.6900 0.0000 C 0 0 0 0 0 0 -2.0900 1.2100 0.0000 C 0 0 0 0 0 0 -2.9300 1.6900 0.0000 C 0 0 0 0 0 0 -2.9300 2.6600 0.0000 C 0 0 0 0 0 0 -2.0900 3.1400 0.0000 N 0 0 0 0 0 0 -1.2600 2.6600 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -1.6900 0.0000 C 0 0 0 0 0 0 -0.4200 -2.6600 0.0000 C 0 0 0 0 0 0 0.4200 -3.1400 0.0000 C 0 0 0 0 0 0 1.2600 -2.6600 0.0000 C 0 0 0 0 0 0 1.2600 -1.6900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (6426) L446270 > (6426) C15H13N3O > (6426) 251.287841796875 > (6426) > (6426) 81 > (6426) B > (6426) 5 > (6426) MyriaScreenII > (6426) http://myriascreen.com/ > (6426) n1(nc(c(c1)CO)c1cccnc1)c1ccccc1 > (6426) (1-phenyl-3-(3-pyridyl)pyrazol-4-yl)methan-1-ol > (6426) 4 > (6426) 4 > (6426) 3 > (6426) -3.76046943664551 > (6426) 2.05222058296204 > (6426) 1 > (6426) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 2.5200 1.7000 0.0000 C 0 0 0 0 0 0 3.3700 1.2100 0.0000 O 0 0 0 0 0 0 -0.8400 1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 2.6700 0.0000 C 0 0 0 0 0 0 -1.6800 3.1600 0.0000 C 0 0 0 0 0 0 -0.8400 2.6700 0.0000 C 0 0 0 0 0 0 0.0000 3.1600 0.0000 Cl 0 0 0 0 0 0 -3.3700 3.1600 0.0000 Cl 0 0 0 0 0 0 -3.3700 1.2100 0.0000 F 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -2.6700 0.0000 C 0 0 0 0 0 0 0.8400 -3.1600 0.0000 C 0 0 0 0 0 0 1.6800 -2.6700 0.0000 C 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 -3.1600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 2 0 M END > (6427) L446289 > (6427) C16H10Cl3FN2O > (6427) 371.624786376953 > (6427) > (6427) 81 > (6427) C > (6427) 5 > (6427) MyriaScreenII > (6427) http://myriascreen.com/ > (6427) n1(nc(c(c1)CO)c1cc(c(cc1Cl)Cl)F)c1cc(ccc1)Cl > (6427) [3-(2,4-dichloro-5-fluorophenyl)-1-(3-chlorophenyl)pyrazol-4-yl]methan-1-ol > (6427) 3 > (6427) 4 > (6427) 3 > (6427) -5.03882551193237 > (6427) 5.43553447723389 > (6427) 1 > (6427) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 2.5200 1.7000 0.0000 C 0 0 0 0 0 0 3.3700 1.2100 0.0000 O 0 0 0 0 0 0 -0.8400 1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 2.6700 0.0000 C 0 0 0 0 0 0 -1.6800 3.1600 0.0000 C 0 0 0 0 0 0 -0.8400 2.6700 0.0000 C 0 0 0 0 0 0 0.0000 3.1600 0.0000 Cl 0 0 0 0 0 0 -3.3700 3.1600 0.0000 Cl 0 0 0 0 0 0 -3.3700 1.2100 0.0000 F 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -2.6700 0.0000 C 0 0 0 0 0 0 0.8400 -3.1600 0.0000 C 0 0 0 0 0 0 1.6800 -2.6700 0.0000 C 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 23 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (6428) L446297 > (6428) C16H10Cl2F2N2O > (6428) 355.170471191406 > (6428) > (6428) 81 > (6428) D > (6428) 5 > (6428) MyriaScreenII > (6428) http://myriascreen.com/ > (6428) n1(nc(c(c1)CO)c1cc(c(cc1Cl)Cl)F)c1c(cccc1)F > (6428) [3-(2,4-dichloro-5-fluorophenyl)-1-(2-fluorophenyl)pyrazol-4-yl]methan-1-ol > (6428) 3 > (6428) 4 > (6428) 3 > (6428) -4.81608247756958 > (6428) 4.9338960647583 > (6428) 1 > (6428) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 1.2700 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 1.7100 0.0000 C 0 0 0 0 0 0 2.1100 1.7100 0.0000 C 0 0 0 0 0 0 2.1000 0.7300 0.0000 C 0 0 0 0 0 0 2.9500 2.1900 0.0000 C 0 0 0 0 0 0 3.8000 1.7100 0.0000 O 0 0 0 0 0 0 -0.4200 2.1900 0.0000 C 0 0 0 0 0 0 -1.2700 1.7100 0.0000 C 0 0 0 0 0 0 -2.1100 2.1900 0.0000 C 0 0 0 0 0 0 -2.1100 3.1700 0.0000 C 0 0 0 0 0 0 -1.2700 3.6600 0.0000 C 0 0 0 0 0 0 -0.4200 3.1700 0.0000 C 0 0 0 0 0 0 -2.9500 3.6600 0.0000 O 0 0 0 0 0 0 -3.8000 3.1700 0.0000 C 0 0 0 0 0 0 -3.8000 2.1900 0.0000 C 0 0 0 0 0 0 -2.9500 1.7100 0.0000 O 0 0 0 0 0 0 1.2700 -0.7300 0.0000 C 0 0 0 0 0 0 0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 0.4200 -2.1900 0.0000 C 0 0 0 0 0 0 1.2700 -2.6800 0.0000 C 0 0 0 0 0 0 2.1100 -2.1900 0.0000 C 0 0 0 0 0 0 2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 1.2700 -3.6600 0.0000 F 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 17 1 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 25 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (6429) L446300 > (6429) C18H14F2N2O3 > (6429) 344.317657470703 > (6429) > (6429) 81 > (6429) E > (6429) 5 > (6429) MyriaScreenII > (6429) http://myriascreen.com/ > (6429) n1(nc(c(c1)CO)c1cc2c(cc1)OCCO2)c1c(cc(cc1)F)F > (6429) [3-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-1-(2,4-difluorophenyl)pyrazol-4-yl]meth an-1-ol > (6429) 5 > (6429) 4 > (6429) 3 > (6429) -4.47134256362915 > (6429) 3.72168326377869 > (6429) 3 > (6429) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 1.6700 0.2400 0.0000 C 0 0 0 0 0 0 2.5200 1.7000 0.0000 C 0 0 0 0 0 0 3.3600 1.2100 0.0000 O 0 0 0 0 0 0 -0.8400 1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 2.6700 0.0000 C 0 0 0 0 0 0 -1.6800 3.1500 0.0000 C 0 0 0 0 0 0 -0.8400 2.6700 0.0000 C 0 0 0 0 0 0 -3.3600 3.1500 0.0000 Cl 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -2.6700 0.0000 C 0 0 0 0 0 0 0.8400 -3.1500 0.0000 C 0 0 0 0 0 0 1.6800 -2.6700 0.0000 C 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 2.5200 -1.2100 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (6430) L446483 > (6430) C16H12Cl2N2O > (6430) 319.189575195313 > (6430) > (6430) 81 > (6430) F > (6430) 5 > (6430) MyriaScreenII > (6430) http://myriascreen.com/ > (6430) n1(nc(c(c1)CO)c1ccc(cc1)Cl)c1ccccc1Cl > (6430) [1-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]methan-1-ol > (6430) 3 > (6430) 4 > (6430) 2 > (6430) -4.82619333267212 > (6430) 5.06235599517822 > (6430) 1 > (6430) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 S 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 1.0000 0.0000 Cl 0 0 0 0 0 0 -4.3300 1.0000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (6431) L447021 > (6431) C13H11Cl2NS > (6431) 284.208465576172 > (6431) > (6431) 81 > (6431) G > (6431) 5 > (6431) MyriaScreenII > (6431) http://myriascreen.com/ > (6431) c1(ccc(cc1)NCSc1ccc(cc1)Cl)Cl > (6431) (4-chlorophenyl)[(4-chlorophenylthio)methyl]amine > (6431) 1 > (6431) 4 > (6431) 2 > (6431) -4.66435623168945 > (6431) 5.1261773109436 > (6431) 0 > (6431) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -2.0000 0.0000 O 0 0 0 0 0 0 -2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 S 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 4.3300 -2.5000 0.0000 N 0 0 0 0 0 0 -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 -3.4600 2.0000 0.0000 O 0 0 0 0 0 0 -2.6000 2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 21 1 0 4 5 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 20 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 21 22 1 0 M END > (6432) L447099 > (6432) C16H18N2O3S > (6432) 318.396606445313 > (6432) > (6432) 81 > (6432) H > (6432) 5 > (6432) MyriaScreenII > (6432) http://myriascreen.com/ > (6432) c1cc(cc(c1OC)NC(CSc1ccc(cc1)N)=O)OC > (6432) 2-(4-aminophenylthio)-N-(2,5-dimethoxyphenyl)acetamide > (6432) 5 > (6432) 4 > (6432) 4 > (6432) -4.33042097091675 > (6432) 3.6600067615509 > (6432) 3 > (6432) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -2.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 N 0 0 0 0 0 0 4.7600 0.5000 0.0000 C 0 0 0 0 0 0 5.6300 1.0000 0.0000 C 0 0 0 0 0 0 5.6300 2.0000 0.0000 O 0 0 0 0 0 0 4.7600 2.5000 0.0000 C 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 O 0 0 0 0 0 0 -5.6300 -2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 24 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 23 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (6433) L447315 > (6433) C20H24N2O2 > (6433) 324.4228515625 > (6433) > (6433) 81 > (6433) A > (6433) 6 > (6433) MyriaScreenII > (6433) http://myriascreen.com/ > (6433) c1c(ccc(c1)C(CCNc1ccc(cc1)N1CCOCC1)=O)C > (6433) 1-(4-methylphenyl)-3-[(4-morpholin-4-ylphenyl)amino]propan-1-one > (6433) 4 > (6433) 4 > (6433) 3 > (6433) -4.77110052108765 > (6433) 3.99199295043945 > (6433) 2 > (6433) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -4.2100 -0.9700 0.0000 C 0 0 0 0 0 0 -4.2100 -1.9500 0.0000 C 0 0 0 0 0 0 -3.3700 -2.4300 0.0000 C 0 0 0 0 0 0 -2.5300 -1.9500 0.0000 C 0 0 0 0 0 0 -2.5300 -0.9700 0.0000 C 0 0 0 0 0 0 -3.3700 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 N 0 0 0 0 0 0 1.6800 -0.4900 0.0000 C 0 0 0 0 0 0 2.5300 -0.9700 0.0000 C 0 0 0 0 0 0 3.3700 -0.4900 0.0000 C 0 0 0 0 0 0 3.3700 0.4900 0.0000 C 0 0 0 0 0 0 2.5300 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 0.4900 0.0000 C 0 0 0 0 0 0 4.2100 0.9700 0.0000 N 0 0 0 0 0 0 5.0500 0.4900 0.0000 C 0 0 0 0 0 0 5.9000 0.9700 0.0000 N 0 0 0 0 0 0 5.0500 2.4300 0.0000 C 0 0 0 0 0 0 4.2100 1.9500 0.0000 N 0 0 0 0 0 0 -1.6800 0.4900 0.0000 O 0 0 0 0 0 0 -5.0500 -2.4300 0.0000 O 0 0 0 0 0 0 -5.9000 -1.9500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 23 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 22 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 17 21 1 0 18 19 2 0 19 20 1 0 20 21 2 0 23 24 1 0 M END > (6434) L447323 > (6434) C18H18N4O2 > (6434) 322.366668701172 > (6434) > (6434) 81 > (6434) B > (6434) 6 > (6434) MyriaScreenII > (6434) http://myriascreen.com/ > (6434) c1c(ccc(c1)C(CCNc1ccc(cc1)n1cncn1)=O)OC > (6434) 1-(4-methoxyphenyl)-3-[(4-(1,2,4-triazolyl)phenyl)amino]propan-1-one > (6434) 6 > (6434) 4 > (6434) 3 > (6434) -4.40446090698242 > (6434) 3.0955011844635 > (6434) 2 > (6434) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.3000 1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 S 0 0 0 0 0 0 2.1600 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 N 0 0 0 0 0 0 3.9000 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 2.1600 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 O 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 2.0000 0.0000 O 0 0 0 0 0 0 -2.1700 2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 N 0 0 0 0 0 0 -3.9000 -2.5000 0.0000 O 0 0 0 0 0 0 -2.1700 -2.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 20 21 2 0 20 22 1 0 M CHG 2 20 1 22 -1 M END > (6435) L447463 > (6435) C14H13N3O4S > (6435) 319.341033935547 > (6435) > (6435) 81 > (6435) C > (6435) 6 > (6435) MyriaScreenII > (6435) http://myriascreen.com/ > (6435) N(C(CSc1ncccc1)=O)c1cc(ccc1OC)[N+](=O)[O-] > (6435) N-(2-methoxy-5-nitrophenyl)-2-(2-pyridylthio)acetamide > (6435) 7 > (6435) 4 > (6435) 4 > (6435) -3.97547221183777 > (6435) 2.50013732910156 > (6435) 4 > (6435) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.0200 1.4500 0.0000 N 0 0 0 0 0 0 0.0400 2.4100 0.0000 O 0 0 0 0 0 0 1.6900 2.3800 0.0000 C 0 0 0 0 0 0 1.6800 1.4200 0.0000 C 0 0 0 0 0 0 0.8400 0.9500 0.0000 N 0 0 0 0 0 0 0.8300 -0.0100 0.0000 C 0 0 0 0 0 0 -0.0100 -0.4800 0.0000 C 0 0 0 0 0 0 -0.0100 -1.4300 0.0000 C 0 0 0 0 0 0 0.8100 -1.9200 0.0000 C 0 0 0 0 0 0 1.6500 -1.4400 0.0000 C 0 0 0 0 0 0 1.6500 -0.4900 0.0000 C 0 0 0 0 0 0 0.8100 -2.8800 0.0000 Br 0 0 0 0 0 0 -0.8300 0.0100 0.0000 C 0 0 0 0 0 0 -0.8200 0.9700 0.0000 C 0 0 0 0 0 0 -1.6700 -0.4600 0.0000 C 0 0 0 0 0 0 2.5400 2.8500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 3 16 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 13 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 1 0 13 15 1 0 M CHG 2 1 -1 5 1 M END > (6436) L447749 > (6436) C11H11BrN2O2 > (6436) 283.124633789063 > (6436) > (6436) 81 > (6436) D > (6436) 6 > (6436) MyriaScreenII > (6436) http://myriascreen.com/ > (6436) [n-]1[n+](cc(o1)=O)c1ccc(cc1C(C)C)Br > (6436) 3-[4-bromo-2-(methylethyl)phenyl]-1,2,3-oxadiazolin-5-one > (6436) 4 > (6436) 4 > (6436) 1 > (6436) -4.45272541046143 > (6436) 4.85654926300049 > (6436) 2 > (6436) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.5900 0.5000 0.0000 C 0 0 0 0 0 0 -2.5900 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8600 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8600 0.5100 0.0000 N 0 0 0 0 0 0 0.8700 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 1.7300 1.0200 0.0000 C 0 0 0 0 0 0 2.6000 0.5200 0.0000 C 0 0 0 0 0 0 2.6000 -0.4800 0.0000 O 0 0 0 0 0 0 3.4600 1.0200 0.0000 N 0 0 0 0 0 0 -0.0100 2.0000 0.0000 O 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 Cl 0 0 0 0 0 0 -3.4600 1.0000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 3 4 2 0 3 16 1 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 15 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > (6437) L448567 > (6437) C10H7Cl2N3O2 > (6437) 272.089996337891 > (6437) > (6437) 81 > (6437) E > (6437) 6 > (6437) MyriaScreenII > (6437) http://myriascreen.com/ > (6437) c1(cc(c2c(c1)c(n(CC(=O)N)cn2)=O)Cl)Cl > (6437) 2-(6,8-dichloro-4-oxo-3-hydroquinazolin-3-yl)acetamide > (6437) 5 > (6437) 4 > (6437) 2 > (6437) -2.96989989280701 > (6437) 0.2666916847229 > (6437) 2 > (6437) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.4500 0.4800 0.0000 C 0 0 0 0 0 0 -3.4500 -0.5200 0.0000 C 0 0 0 0 0 0 -2.5900 -1.0200 0.0000 C 0 0 0 0 0 0 -1.7200 -0.5200 0.0000 C 0 0 0 0 0 0 -1.7200 0.4800 0.0000 C 0 0 0 0 0 0 -2.5900 0.9800 0.0000 C 0 0 0 0 0 0 -0.8500 -1.0200 0.0000 N 0 0 0 0 0 0 0.0100 -0.5100 0.0000 C 0 0 0 0 0 0 0.8800 -1.0100 0.0000 N 0 0 0 0 0 0 1.7400 -0.5000 0.0000 C 0 0 0 0 0 0 2.6100 -1.0000 0.0000 C 0 0 0 0 0 0 3.4700 -0.4900 0.0000 C 0 0 0 0 0 0 3.4600 0.5100 0.0000 C 0 0 0 0 0 0 2.5800 1.0100 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 4.3200 1.0200 0.0000 Br 0 0 0 0 0 0 0.0000 0.4800 0.0000 O 0 0 0 0 0 0 -4.3200 -1.0200 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (6438) L449873 > (6438) C13H10BrClN2O > (6438) 325.591979980469 > (6438) > (6438) 81 > (6438) F > (6438) 6 > (6438) MyriaScreenII > (6438) http://myriascreen.com/ > (6438) c1ccc(cc1Cl)NC(Nc1ccc(cc1)Br)=O > (6438) [(4-bromophenyl)amino]-N-(3-chlorophenyl)carboxamide > (6438) 3 > (6438) 4 > (6438) 0 > (6438) -4.54802322387695 > (6438) 5.03792762756348 > (6438) 1 > (6438) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.7200 -1.7500 0.0000 N 0 0 0 0 0 0 -1.7300 -2.7500 0.0000 C 0 0 0 0 0 0 -0.8600 -3.2500 0.0000 O 0 0 0 0 0 0 -2.6000 -3.2400 0.0000 N 0 0 0 0 0 0 -3.4500 -2.7300 0.0000 C 0 0 0 0 0 0 -4.3300 -3.2100 0.0000 C 0 0 0 0 0 0 -5.1900 -2.6900 0.0000 C 0 0 0 0 0 0 -5.1600 -1.6900 0.0000 C 0 0 0 0 0 0 -4.2800 -1.2100 0.0000 C 0 0 0 0 0 0 -3.4300 -1.7300 0.0000 C 0 0 0 0 0 0 -6.0600 -3.1700 0.0000 Cl 0 0 0 0 0 0 -0.8600 -1.2600 0.0000 C 0 0 0 0 0 0 -0.8500 -0.2700 0.0000 C 0 0 0 0 0 0 -1.7100 0.2400 0.0000 N 0 0 0 0 0 0 -2.5800 -0.2500 0.0000 C 0 0 0 0 0 0 -2.5900 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7000 1.2400 0.0000 C 0 0 0 0 0 0 -0.8300 1.7500 0.0000 C 0 0 0 0 0 0 0.0400 1.2500 0.0000 C 0 0 0 0 0 0 0.9000 1.7500 0.0000 C 0 0 0 0 0 0 0.9000 2.7600 0.0000 C 0 0 0 0 0 0 0.0200 3.2500 0.0000 C 0 0 0 0 0 0 -0.8400 2.7400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 16 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (6439) L450154 > (6439) C18H20ClN3O > (6439) 329.829132080078 > (6439) > (6439) 81 > (6439) G > (6439) 6 > (6439) MyriaScreenII > (6439) http://myriascreen.com/ > (6439) N1(CCN(CC1)Cc1ccccc1)C(Nc1cc(ccc1)Cl)=O > (6439) N-(3-chlorophenyl)[4-benzylpiperazinyl]carboxamide > (6439) 4 > (6439) 4 > (6439) 0 > (6439) -4.91635370254517 > (6439) 4.76860427856445 > (6439) 1 > (6439) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.7300 -1.7500 0.0000 N 0 0 0 0 0 0 -1.7300 -2.7500 0.0000 C 0 0 0 0 0 0 -0.8600 -3.2500 0.0000 O 0 0 0 0 0 0 -2.6000 -3.2400 0.0000 N 0 0 0 0 0 0 -3.4600 -2.7200 0.0000 C 0 0 0 0 0 0 -4.3300 -3.2100 0.0000 C 0 0 0 0 0 0 -5.1900 -2.6900 0.0000 C 0 0 0 0 0 0 -5.1700 -1.6900 0.0000 C 0 0 0 0 0 0 -4.2800 -1.2100 0.0000 C 0 0 0 0 0 0 -3.4300 -1.7300 0.0000 C 0 0 0 0 0 0 -6.0600 -3.1700 0.0000 Cl 0 0 0 0 0 0 -0.8600 -1.2600 0.0000 C 0 0 0 0 0 0 -0.8500 -0.2600 0.0000 C 0 0 0 0 0 0 -1.7100 0.2400 0.0000 N 0 0 0 0 0 0 -2.5800 -0.2500 0.0000 C 0 0 0 0 0 0 -2.5900 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7000 1.2500 0.0000 C 0 0 0 0 0 0 -0.8300 1.7400 0.0000 C 0 0 0 0 0 0 -0.8200 2.7400 0.0000 C 0 0 0 0 0 0 -1.6800 3.2500 0.0000 C 0 0 0 0 0 0 -2.5600 2.7500 0.0000 C 0 0 0 0 0 0 -2.5600 1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 16 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (6440) L450162 > (6440) C17H18ClN3O > (6440) 315.80224609375 > (6440) > (6440) 81 > (6440) H > (6440) 6 > (6440) MyriaScreenII > (6440) http://myriascreen.com/ > (6440) N1(CCN(CC1)c1ccccc1)C(Nc1cc(Cl)ccc1)=O > (6440) N-(3-chlorophenyl)(4-phenylpiperazinyl)carboxamide > (6440) 4 > (6440) 4 > (6440) 0 > (6440) -4.96830940246582 > (6440) 5.22052001953125 > (6440) 1 > (6440) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 28 0 0 0 0 0 0 0 0999 V2000 -3.9100 2.4900 0.0000 C 0 0 0 0 0 0 -3.9100 1.5000 0.0000 C 0 0 0 0 0 0 -3.0400 1.0100 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 2.4900 0.0000 C 0 0 0 0 0 0 -3.0400 3.0000 0.0000 C 0 0 0 0 0 0 -1.3100 1.0100 0.0000 N 0 0 0 0 0 0 -0.4400 1.5000 0.0000 C 0 0 0 0 0 0 0.4200 0.9800 0.0000 C 0 0 0 0 0 0 0.4000 -0.0200 0.0000 N 0 0 0 0 0 0 1.2700 -0.5400 0.0000 C 0 0 0 0 0 0 1.2500 -1.5400 0.0000 C 0 0 0 0 0 0 2.1000 -2.0600 0.0000 O 0 0 0 0 0 0 2.0900 -3.0700 0.0000 C 0 0 0 0 0 0 1.3100 1.4700 0.0000 O 0 0 0 0 0 0 -1.3200 0.0000 0.0000 S 0 0 0 0 0 0 -2.1900 -0.4900 0.0000 C 0 0 0 0 0 0 -3.0600 0.0300 0.0000 C 0 0 0 0 0 0 -3.9200 -0.4600 0.0000 C 0 0 0 0 0 0 -3.9300 -1.4700 0.0000 C 0 0 0 0 0 0 -3.0700 -1.9900 0.0000 C 0 0 0 0 0 0 -2.1900 -1.4800 0.0000 C 0 0 0 0 0 0 -1.3300 -2.0000 0.0000 O 0 0 0 0 0 0 -1.3400 -3.0000 0.0000 C 0 0 0 0 0 0 -4.7800 0.0400 0.0000 Br 0 0 0 0 0 0 -0.8400 -0.8500 0.0000 O 0 0 0 0 0 0 -0.3400 0.0100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 16 1 0 8 9 1 0 9 10 1 0 9 15 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 16 17 1 0 16 26 2 0 16 27 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 19 25 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 M END > (6441) ST034041 > (6441) C18H21BrN2O5S > (6441) 457.34521484375 > (6441) > (6441) 81 > (6441) A > (6441) 7 > (6441) MyriaScreenII > (6441) http://myriascreen.com/ > (6441) c1ccc(N(S(c2cc(Br)ccc2OC)(=O)=O)CC(=O)NCCOC)cc1 > (6441) 2-{[(5-bromo-2-methoxyphenyl)sulfonyl]phenylamino}-N-(2-methoxyethyl)acetamide > (6441) 7 > (6441) 4 > (6441) 7 > (6441) -4.37665128707886 > (6441) 1.94997406005859 > (6441) 5 > (6441) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 4.7800 -1.6400 0.0000 C 0 0 0 0 0 0 3.9100 -2.1600 0.0000 C 0 0 0 0 0 0 3.0300 -1.6600 0.0000 C 0 0 0 0 0 0 3.0300 -0.6500 0.0000 C 0 0 0 0 0 0 3.9000 -0.1400 0.0000 C 0 0 0 0 0 0 4.7700 -0.6300 0.0000 C 0 0 0 0 0 0 2.1700 -0.1400 0.0000 C 0 0 0 0 0 0 1.5500 0.6300 0.0000 C 0 0 0 0 0 0 1.2100 1.5700 0.0000 N 0 0 0 0 0 0 0.2300 1.7600 0.0000 C 0 0 0 0 0 0 -0.4300 0.9900 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 N 0 0 0 0 0 0 -2.1700 1.0100 0.0000 C 0 0 0 0 0 0 -3.0300 0.5100 0.0000 C 0 0 0 0 0 0 -3.8900 1.0100 0.0000 C 0 0 0 0 0 0 -3.8900 2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 2.4900 0.0000 C 0 0 0 0 0 0 -2.1700 2.0000 0.0000 C 0 0 0 0 0 0 -4.7600 2.4900 0.0000 F 0 0 0 0 0 0 -1.3100 -0.4900 0.0000 S 0 0 0 0 0 0 -0.8100 -1.3600 0.0000 C 0 0 0 0 0 0 0.1900 -1.3400 0.0000 C 0 0 0 0 0 0 0.7200 -2.2000 0.0000 C 0 0 0 0 0 0 0.2300 -3.0900 0.0000 C 0 0 0 0 0 0 -0.7700 -3.0900 0.0000 C 0 0 0 0 0 0 -1.2900 -2.2400 0.0000 C 0 0 0 0 0 0 0.7400 -3.9500 0.0000 O 0 0 0 0 0 0 1.7400 -3.9100 0.0000 C 0 0 0 0 0 0 2.2200 -3.0300 0.0000 C 0 0 0 0 0 0 1.7200 -2.1800 0.0000 O 0 0 0 0 0 0 -0.3300 -0.4900 0.0000 O 0 0 0 0 0 0 -2.1600 -0.9900 0.0000 O 0 0 0 0 0 0 -0.1000 2.7100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 33 2 0 11 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 20 21 1 0 20 31 2 0 20 32 2 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 23 30 1 0 24 25 1 0 24 27 1 0 25 26 2 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (6442) ST034043 > (6442) C24H23FN2O5S > (6442) 470.521514892578 > (6442) > (6442) 81 > (6442) B > (6442) 7 > (6442) MyriaScreenII > (6442) http://myriascreen.com/ > (6442) c1ccc(CCNC(CN(S(c2cc3OCCOc3cc2)(=O)=O)c2ccc(cc2)F)=O)cc1 > (6442) 2-[(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylsulfonyl)(4-fluorophenyl)amino]-N-(2-phen ylethyl)acetamide > (6442) 7 > (6442) 4 > (6442) 5 > (6442) -5.27784633636475 > (6442) 4.11154651641846 > (6442) 5 > (6442) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 3.8100 -2.5300 0.0000 C 0 0 0 0 0 0 2.9200 -3.0200 0.0000 C 0 0 0 0 0 0 2.0600 -2.5100 0.0000 C 0 0 0 0 0 0 2.0600 -1.5300 0.0000 C 0 0 0 0 0 0 2.9300 -1.0400 0.0000 C 0 0 0 0 0 0 3.8000 -1.5400 0.0000 C 0 0 0 0 0 0 1.2000 -1.0300 0.0000 N 0 0 0 0 0 0 0.3500 -1.5300 0.0000 C 0 0 0 0 0 0 -0.5300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.4100 -1.4900 0.0000 S 0 0 0 0 0 0 -2.2900 -1.0000 0.0000 C 0 0 0 0 0 0 -3.2300 -1.2900 0.0000 N 0 0 0 0 0 0 -3.8100 -0.5100 0.0000 N 0 0 0 0 0 0 -3.2300 0.3200 0.0000 N 0 0 0 0 0 0 -2.2900 -0.0100 0.0000 N 0 0 0 0 0 0 -1.4300 0.4800 0.0000 C 0 0 0 0 0 0 -0.5600 -0.0100 0.0000 C 0 0 0 0 0 0 0.3000 0.4800 0.0000 C 0 0 0 0 0 0 0.3000 1.5000 0.0000 C 0 0 0 0 0 0 1.1800 2.0000 0.0000 C 0 0 0 0 0 0 1.1800 3.0200 0.0000 O 0 0 0 0 0 0 2.0400 1.5000 0.0000 O 0 0 0 0 0 0 -0.5600 2.0000 0.0000 C 0 0 0 0 0 0 -1.4300 1.5000 0.0000 C 0 0 0 0 0 0 0.3500 -2.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 25 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 24 2 0 17 18 2 0 18 19 1 0 19 20 1 0 19 23 2 0 20 21 2 0 20 22 1 0 23 24 1 0 M END > (6443) ST034062 > (6443) C16H19N5O3S > (6443) 361.424774169922 > (6443) > (6443) 81 > (6443) C > (6443) 7 > (6443) MyriaScreenII > (6443) http://myriascreen.com/ > (6443) C1CCC(NC(CSc2n(nnn2)c2ccc(C(=O)O)cc2)=O)CC1 > (6443) 4-{5-[(N-cyclohexylcarbamoyl)methylthio]-1,2,3,4-tetraazolyl}benzoic acid > (6443) 8 > (6443) 4 > (6443) 5 > (6443) -4.64197158813477 > (6443) 4.35237455368042 > (6443) 3 > (6443) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -3.9600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.8200 -0.5300 0.0000 C 0 0 0 0 0 0 -5.0500 0.4600 0.0000 C 0 0 0 0 0 0 -6.0200 0.5600 0.0000 C 0 0 0 0 0 0 -6.4400 -0.3200 0.0000 C 0 0 0 0 0 0 -5.6800 -1.0000 0.0000 O 0 0 0 0 0 0 -3.9600 -2.0200 0.0000 O 0 0 0 0 0 0 -3.0900 -0.5000 0.0000 N 0 0 0 0 0 0 -2.2300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3700 0.5000 0.0000 N 0 0 0 0 0 0 -0.5000 1.0000 0.0000 C 0 0 0 0 0 0 0.3500 0.5000 0.0000 C 0 0 0 0 0 0 1.2200 1.0000 0.0000 N 0 0 0 0 0 0 2.0800 0.5000 0.0000 C 0 0 0 0 0 0 2.0800 -0.5000 0.0000 C 0 0 0 0 0 0 1.2200 -1.0000 0.0000 O 0 0 0 0 0 0 2.9400 -1.0000 0.0000 N 0 0 0 0 0 0 3.8200 -0.5000 0.0000 C 0 0 0 0 0 0 3.8200 0.5000 0.0000 C 0 0 0 0 0 0 4.6900 1.0000 0.0000 C 0 0 0 0 0 0 5.5500 0.5000 0.0000 C 0 0 0 0 0 0 6.4400 1.0000 0.0000 C 0 0 0 0 0 0 6.4400 2.0200 0.0000 C 0 0 0 0 0 0 5.5500 -0.5000 0.0000 C 0 0 0 0 0 0 4.6900 -1.0000 0.0000 C 0 0 0 0 0 0 2.9400 1.0000 0.0000 O 0 0 0 0 0 0 -2.2300 1.0000 0.0000 C 0 0 0 0 0 0 -3.0900 0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 5 6 1 0 8 9 1 0 8 29 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 28 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 27 2 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 19 26 2 0 20 21 2 0 21 22 1 0 22 23 1 0 22 25 2 0 23 24 1 0 25 26 1 0 28 29 1 0 M END > (6444) ST034066 > (6444) C21H26N4O4 > (6444) 398.462005615234 > (6444) > (6444) 81 > (6444) D > (6444) 7 > (6444) MyriaScreenII > (6444) http://myriascreen.com/ > (6444) C(N1CCN(CC1)CCNC(C(Nc1ccc(cc1)CC)=O)=O)(c1occc1)=O > (6444) N-(4-ethylphenyl)-N'-{2-[4-(2-furylcarbonyl)piperazinyl]ethyl}ethane-1,2-diami de > (6444) 8 > (6444) 4 > (6444) 4 > (6444) -4.20585298538208 > (6444) 1.74583768844604 > (6444) 4 > (6444) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -0.6800 0.4400 0.0000 N 0 0 0 0 0 0 0.1200 1.0100 0.0000 C 0 0 0 0 0 0 -0.1800 1.9600 0.0000 C 0 0 0 0 0 0 -1.1500 1.9600 0.0000 C 0 0 0 0 0 0 -1.4800 1.0300 0.0000 C 0 0 0 0 0 0 -2.4300 0.7800 0.0000 C 0 0 0 0 0 0 -3.1500 1.4700 0.0000 C 0 0 0 0 0 0 -4.1200 1.1800 0.0000 C 0 0 0 0 0 0 -4.3600 0.2000 0.0000 C 0 0 0 0 0 0 -3.6300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6500 -0.2100 0.0000 C 0 0 0 0 0 0 0.3800 2.8100 0.0000 N 0 0 0 0 0 0 1.3500 2.7500 0.0000 C 0 0 0 0 0 0 1.9200 3.5600 0.0000 C 0 0 0 0 0 0 2.9300 3.5200 0.0000 C 0 0 0 0 0 0 3.3500 2.6100 0.0000 C 0 0 0 0 0 0 2.8000 1.7700 0.0000 C 0 0 0 0 0 0 1.8200 1.8600 0.0000 C 0 0 0 0 0 0 4.3600 2.5500 0.0000 C 0 0 0 0 0 0 1.1000 0.6800 0.0000 O 0 0 0 0 0 0 -0.6800 -0.5400 0.0000 C 0 0 0 0 0 0 -1.5400 -1.0500 0.0000 C 0 0 0 0 0 0 -1.5400 -2.0500 0.0000 C 0 0 0 0 0 0 -0.6800 -2.5500 0.0000 C 0 0 0 0 0 0 0.1800 -2.0500 0.0000 C 0 0 0 0 0 0 0.1800 -1.0500 0.0000 C 0 0 0 0 0 0 -0.6600 -3.5600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 1 0 2 20 2 0 3 4 2 0 3 12 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 24 27 1 0 25 26 1 0 M END > (6445) ST034076 > (6445) C24H22N2O > (6445) 354.451568603516 > (6445) > (6445) 81 > (6445) E > (6445) 7 > (6445) MyriaScreenII > (6445) http://myriascreen.com/ > (6445) N1(C(C(Nc2ccc(cc2)C)=CC1c1ccccc1)=O)c1ccc(cc1)C > (6445) 1-(4-methylphenyl)-3-[(4-methylphenyl)amino]-5-phenyl-3-pyrrolin-2-one > (6445) 3 > (6445) 3 > (6445) 0 > (6445) -5.78295373916626 > (6445) 6.83967447280884 > (6445) 1 > (6445) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 -3.5500 -1.0300 0.0000 S 0 0 0 0 0 0 -4.4200 -1.5100 0.0000 N 0 0 0 0 0 0 -4.4200 -2.5200 0.0000 C 0 0 0 0 0 0 -3.5700 -3.0100 0.0000 O 0 0 0 0 0 0 -5.3000 -3.0100 0.0000 C 0 0 0 0 0 0 -2.6600 -0.5100 0.0000 C 0 0 0 0 0 0 -2.6600 0.4900 0.0000 C 0 0 0 0 0 0 -1.8100 0.9800 0.0000 C 0 0 0 0 0 0 -0.9300 0.4700 0.0000 C 0 0 0 0 0 0 -0.0300 0.9800 0.0000 N 0 0 0 0 0 0 0.9600 0.9800 0.0000 C 0 0 0 0 0 0 1.9600 0.7600 0.0000 C 0 0 0 0 0 0 2.6400 1.4800 0.0000 C 0 0 0 0 0 0 3.6000 1.2700 0.0000 C 0 0 0 0 0 0 4.3100 2.0400 0.0000 N 0 0 0 0 0 0 5.3000 1.8400 0.0000 O 0 0 0 0 0 0 4.0100 3.0100 0.0000 O 0 0 0 0 0 0 3.9100 0.3300 0.0000 C 0 0 0 0 0 0 3.1900 -0.3900 0.0000 C 0 0 0 0 0 0 2.2300 -0.1700 0.0000 C 0 0 0 0 0 0 1.5200 -0.9100 0.0000 Cl 0 0 0 0 0 0 1.2100 1.8700 0.0000 O 0 0 0 0 0 0 -0.9300 -0.5100 0.0000 C 0 0 0 0 0 0 -1.8100 -1.0000 0.0000 C 0 0 0 0 0 0 -4.0400 -0.1400 0.0000 O 0 0 0 0 0 0 -3.0400 -1.8800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 25 2 0 1 26 2 0 2 3 1 0 3 4 2 0 3 5 1 0 6 7 1 0 6 24 2 0 7 8 2 0 8 9 1 0 9 10 1 0 9 23 2 0 10 11 1 0 11 12 1 0 11 22 2 0 12 13 2 0 12 20 1 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 15 17 2 0 18 19 1 0 19 20 2 0 20 21 1 0 23 24 1 0 M CHG 2 15 1 16 -1 M END > (6446) ST034099 > (6446) C15H12ClN3O6S > (6446) 397.795593261719 > (6446) > (6446) 81 > (6446) F > (6446) 7 > (6446) MyriaScreenII > (6446) http://myriascreen.com/ > (6446) S(NC(=O)C)(c1ccc(NC(c2cc([N+]([O-])=O)ccc2Cl)=O)cc1)(=O)=O > (6446) N-({4-[(2-chloro-5-nitrophenyl)carbonylamino]phenyl}sulfonyl)acetamide > (6446) 9 > (6446) 4 > (6446) 1 > (6446) -3.73727607727051 > (6446) 1.02821505069733 > (6446) 6 > (6446) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.3700 -0.0200 0.0000 N 0 0 0 0 0 0 1.9500 -0.7900 0.0000 C 0 0 0 0 0 0 2.9100 -0.5000 0.0000 C 0 0 0 0 0 0 2.9100 0.5100 0.0000 C 0 0 0 0 0 0 1.9500 0.8300 0.0000 C 0 0 0 0 0 0 1.6000 1.7600 0.0000 O 0 0 0 0 0 0 3.7700 1.0200 0.0000 C 0 0 0 0 0 0 4.6400 0.5100 0.0000 C 0 0 0 0 0 0 4.6400 -0.4700 0.0000 C 0 0 0 0 0 0 3.7700 -0.9700 0.0000 C 0 0 0 0 0 0 1.6000 -1.7600 0.0000 O 0 0 0 0 0 0 0.3800 -0.0500 0.0000 C 0 0 0 0 0 0 -0.1400 0.8300 0.0000 C 0 0 0 0 0 0 -1.1400 0.8300 0.0000 N 0 0 0 0 0 0 -2.0200 0.3200 0.0000 C 0 0 0 0 0 0 -2.8700 0.7900 0.0000 C 0 0 0 0 0 0 -3.7400 0.3200 0.0000 C 0 0 0 0 0 0 -3.7400 -0.6900 0.0000 C 0 0 0 0 0 0 -4.6400 -1.1600 0.0000 Br 0 0 0 0 0 0 -2.8900 -1.1900 0.0000 C 0 0 0 0 0 0 -2.0200 -0.6900 0.0000 C 0 0 0 0 0 0 0.4300 1.6100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 13 14 1 0 13 22 2 0 14 15 1 0 15 16 1 0 15 21 2 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 M END > (6447) ST034101 > (6447) C16H11BrN2O3 > (6447) 359.179016113281 > (6447) > (6447) 81 > (6447) G > (6447) 7 > (6447) MyriaScreenII > (6447) http://myriascreen.com/ > (6447) N1(C(c2ccccc2C1=O)=O)CC(Nc1ccc(cc1)Br)=O > (6447) 2-(1,3-dioxobenzo[c]azolidin-2-yl)-N-(4-bromophenyl)acetamide > (6447) 5 > (6447) 4 > (6447) 1 > (6447) -3.60797762870789 > (6447) 0.973560571670532 > (6447) 3 > (6447) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 3.9700 1.7700 0.0000 S 0 0 0 0 0 0 3.1200 1.2600 0.0000 C 0 0 0 0 0 0 2.2600 1.7400 0.0000 C 0 0 0 0 0 0 1.4000 1.2900 0.0000 C 0 0 0 0 0 0 1.4000 0.2600 0.0000 C 0 0 0 0 0 0 2.2600 -0.2200 0.0000 C 0 0 0 0 0 0 3.1200 0.2600 0.0000 C 0 0 0 0 0 0 0.5100 -0.2200 0.0000 C 0 0 0 0 0 0 -0.3500 0.2900 0.0000 C 0 0 0 0 0 0 -1.2200 -0.1900 0.0000 N 0 0 0 0 0 0 -2.2200 -0.1900 0.0000 C 0 0 0 0 0 0 -3.2100 0.2000 0.0000 C 0 0 0 0 0 0 -4.0400 -0.2500 0.0000 S 0 0 0 0 0 0 -3.9900 -1.2400 0.0000 C 0 0 0 0 0 0 -4.8300 -1.7700 0.0000 C 0 0 0 0 0 0 -4.7600 -2.8100 0.0000 C 0 0 0 0 0 0 -3.8900 -3.2300 0.0000 C 0 0 0 0 0 0 -3.0800 -2.6900 0.0000 C 0 0 0 0 0 0 -3.1500 -1.6700 0.0000 C 0 0 0 0 0 0 -3.3100 1.2200 0.0000 C 0 0 0 0 0 0 -4.1600 1.6600 0.0000 C 0 0 0 0 0 0 -4.2400 2.6800 0.0000 C 0 0 0 0 0 0 -3.4700 3.2300 0.0000 C 0 0 0 0 0 0 -2.5700 2.7900 0.0000 C 0 0 0 0 0 0 -2.4900 1.7800 0.0000 C 0 0 0 0 0 0 -2.3300 -0.5700 0.0000 O 0 0 0 0 0 0 4.5100 0.9000 0.0000 O 0 0 0 0 0 0 4.8400 2.2700 0.0000 O 0 0 0 0 0 0 3.4600 2.6400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 27 2 0 1 28 2 0 1 29 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 26 2 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (6448) ST034114 > (6448) C22H22N2O3S2 > (6448) 426.560363769531 > (6448) > (6448) 81 > (6448) H > (6448) 7 > (6448) MyriaScreenII > (6448) http://myriascreen.com/ > (6448) S(c1ccc(cc1)CCNC(C(Sc1ccccc1)c1ccccc1)=O)(=O)(=O)N > (6448) 2-phenyl-2-phenylthio-N-[2-(4-sulfamoylphenyl)ethyl]acetamide > (6448) 5 > (6448) 4 > (6448) 4 > (6448) -5.32449245452881 > (6448) 5.15856122970581 > (6448) 3 > (6448) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 1.0500 -0.8300 0.0000 C 0 0 0 0 0 0 1.3400 0.1400 0.0000 N 0 0 0 0 0 0 0.6900 0.8700 0.0000 C 0 0 0 0 0 0 -0.2800 0.6300 0.0000 N 0 0 0 0 0 0 -0.6100 -0.3000 0.0000 C 0 0 0 0 0 0 0.0800 -1.0300 0.0000 N 0 0 0 0 0 0 -1.6200 -0.5100 0.0000 N 0 0 0 0 0 0 -2.2700 0.2600 0.0000 C 0 0 0 0 0 0 -3.2400 0.0600 0.0000 C 0 0 0 0 0 0 -3.7100 -0.6500 0.0000 C 0 0 0 0 0 0 -3.9300 0.8300 0.0000 C 0 0 0 0 0 0 -3.5700 1.7600 0.0000 C 0 0 0 0 0 0 -2.6000 1.9700 0.0000 C 0 0 0 0 0 0 -1.9500 1.2400 0.0000 C 0 0 0 0 0 0 0.9700 1.8900 0.0000 N 0 0 0 0 0 0 1.9900 2.1300 0.0000 C 0 0 0 0 0 0 2.6800 1.4000 0.0000 C 0 0 0 0 0 0 2.8600 0.4500 0.0000 C 0 0 0 0 0 0 3.6500 1.6000 0.0000 C 0 0 0 0 0 0 3.9300 2.5300 0.0000 C 0 0 0 0 0 0 3.2400 3.3000 0.0000 C 0 0 0 0 0 0 2.2700 3.0600 0.0000 C 0 0 0 0 0 0 1.7200 -1.5800 0.0000 N 0 0 0 0 0 0 1.4200 -2.5300 0.0000 C 0 0 0 0 0 0 2.0500 -3.3000 0.0000 C 0 0 0 0 0 0 3.0400 -3.1200 0.0000 C 0 0 0 0 0 0 3.3900 -2.1500 0.0000 C 0 0 0 0 0 0 2.7200 -1.4000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 3 4 2 0 3 15 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 2 0 16 22 1 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 1 0 23 28 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (6449) ST034224 > (6449) C22H26N6 > (6449) 374.488891601563 > (6449) > (6449) 81 > (6449) A > (6449) 8 > (6449) MyriaScreenII > (6449) http://myriascreen.com/ > (6449) c1(nc(Nc2c(C)cccc2)nc(n1)Nc1c(C)cccc1)N1CCCCC1 > (6449) (2-methylphenyl){4-[(2-methylphenyl)amino]-6-piperidyl(1,3,5-triazin-2-yl)}ami ne > (6449) 6 > (6449) 4 > (6449) 0 > (6449) -4.96286725997925 > (6449) 3.98976397514343 > (6449) 0 > (6449) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -0.9300 -1.3300 0.0000 S 0 0 0 0 0 0 -0.0500 -1.8100 0.0000 N 0 0 0 0 0 0 0.8100 -1.3100 0.0000 C 0 0 0 0 0 0 1.6700 -1.8100 0.0000 N 0 0 0 0 0 0 2.5500 -1.3100 0.0000 C 0 0 0 0 0 0 2.5500 -0.3100 0.0000 C 0 0 0 0 0 0 3.4000 0.2000 0.0000 C 0 0 0 0 0 0 3.4000 1.1900 0.0000 C 0 0 0 0 0 0 3.4000 2.1800 0.0000 F 0 0 0 0 0 0 2.4100 1.1900 0.0000 F 0 0 0 0 0 0 4.4000 1.1900 0.0000 F 0 0 0 0 0 0 4.2800 -0.3300 0.0000 C 0 0 0 0 0 0 4.2600 -1.3300 0.0000 C 0 0 0 0 0 0 3.4000 -1.8100 0.0000 C 0 0 0 0 0 0 0.8100 -0.3100 0.0000 O 0 0 0 0 0 0 -1.7800 -0.8200 0.0000 C 0 0 0 0 0 0 -1.7800 0.1800 0.0000 C 0 0 0 0 0 0 -2.6400 0.6800 0.0000 C 0 0 0 0 0 0 -3.5200 0.1800 0.0000 C 0 0 0 0 0 0 -3.5200 -0.8200 0.0000 C 0 0 0 0 0 0 -2.6400 -1.3300 0.0000 C 0 0 0 0 0 0 -4.4000 0.6800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4500 0.0000 O 0 0 0 0 0 0 -1.4100 -2.1800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 23 2 0 1 24 2 0 2 3 1 0 3 4 1 0 3 15 2 0 4 5 1 0 5 6 1 0 5 14 2 0 6 7 2 0 7 8 1 0 7 12 1 0 8 9 1 0 8 10 1 0 8 11 1 0 12 13 2 0 13 14 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (6450) ST034227 > (6450) C15H13F3N2O3S > (6450) 358.341094970703 > (6450) > (6450) 81 > (6450) B > (6450) 8 > (6450) MyriaScreenII > (6450) http://myriascreen.com/ > (6450) S(NC(Nc1cc(C(F)(F)F)ccc1)=O)(c1ccc(cc1)C)(=O)=O > (6450) N-[(4-methylphenyl)sulfonyl]{[3-(trifluoromethyl)phenyl]amino}carboxamide > (6450) 5 > (6450) 4 > (6450) 0 > (6450) -4.31038093566895 > (6450) 3.52285385131836 > (6450) 3 > (6450) 2 $$$$ 12131116032D http://www.chemnavigator.com 39 43 0 0 0 0 0 0 0 0999 V2000 0.2100 -0.6900 0.0000 C 0 0 0 0 0 0 0.2100 -1.6900 0.0000 C 0 0 0 0 0 0 0.9800 -2.3100 0.0000 N 0 0 0 0 0 0 1.9500 -2.0800 0.0000 C 0 0 0 0 0 0 2.3900 -1.1800 0.0000 C 0 0 0 0 0 0 1.9500 -0.2800 0.0000 N 0 0 0 0 0 0 0.9800 -0.0500 0.0000 C 0 0 0 0 0 0 0.6200 0.8700 0.0000 C 0 0 0 0 0 0 -0.3900 1.0200 0.0000 C 0 0 0 0 0 0 -0.7500 1.9500 0.0000 C 0 0 0 0 0 0 -0.0900 2.7500 0.0000 C 0 0 0 0 0 0 0.8800 2.6000 0.0000 C 0 0 0 0 0 0 1.2600 1.6600 0.0000 C 0 0 0 0 0 0 -0.4500 3.7100 0.0000 F 0 0 0 0 0 0 2.6000 0.5100 0.0000 C 0 0 0 0 0 0 2.2400 1.4400 0.0000 O 0 0 0 0 0 0 3.5700 0.3600 0.0000 C 0 0 0 0 0 0 4.2100 1.1300 0.0000 C 0 0 0 0 0 0 5.1900 0.9700 0.0000 C 0 0 0 0 0 0 5.8000 1.7700 0.0000 O 0 0 0 0 0 0 5.5400 0.0500 0.0000 O 0 0 0 0 0 0 3.3900 -1.1000 0.0000 C 0 0 0 0 0 0 3.9500 -1.9200 0.0000 C 0 0 0 0 0 0 3.5200 -2.8200 0.0000 C 0 0 0 0 0 0 2.5200 -2.9000 0.0000 C 0 0 0 0 0 0 -0.6600 -2.1800 0.0000 C 0 0 0 0 0 0 -1.5300 -1.6900 0.0000 C 0 0 0 0 0 0 -1.5300 -0.6700 0.0000 C 0 0 0 0 0 0 -0.6600 -0.1800 0.0000 C 0 0 0 0 0 0 -0.6600 0.1800 0.0000 O 0 0 0 0 0 0 -2.3800 -2.2000 0.0000 C 0 0 0 0 0 0 -3.2200 -1.6900 0.0000 C 0 0 0 0 0 0 -4.1000 -2.1800 0.0000 C 0 0 0 0 0 0 -4.9400 -1.6700 0.0000 N 0 0 0 0 0 0 -4.9000 -0.6800 0.0000 O 0 0 0 0 0 0 -5.8000 -2.1400 0.0000 O 0 0 0 0 0 0 -4.1000 -3.2000 0.0000 C 0 0 0 0 0 0 -3.2200 -3.6900 0.0000 C 0 0 0 0 0 0 -2.3800 -3.2000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 29 1 0 2 3 1 0 2 26 1 0 3 4 1 0 4 5 2 0 4 25 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 15 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 26 27 1 0 27 28 1 0 27 31 1 0 28 29 1 0 29 30 2 0 31 32 2 0 31 39 1 0 32 33 1 0 33 34 1 0 33 37 2 0 34 35 1 0 34 36 2 0 37 38 1 0 38 39 2 0 M CHG 2 34 1 35 -1 M END > (6451) ST034238 > (6451) C29H24FN3O6 > (6451) 529.524597167969 > (6451) > (6451) 81 > (6451) C > (6451) 8 > (6451) MyriaScreenII > (6451) http://myriascreen.com/ > (6451) C12=C(Nc3ccccc3N(C1c1ccc(cc1)F)C(=O)CCC(=O)O)CC(CC2=O)c1cc([N+]([O-])=O)ccc1 > (6451) 4-[11-(4-fluorophenyl)-3-(3-nitrophenyl)-1-oxo(2,3,4-trihydro-5H,11H-benzo[b]b enzo[2,1-f]1,4-diazepin-10-yl)]-4-oxobutanoic acid > (6451) 9 > (6451) 3 > (6451) 5 > (6451) -5.57757520675659 > (6451) 4.652099609375 > (6451) 6 > (6451) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 O 0 0 0 0 0 0 0.8700 1.7500 0.0000 N 0 0 0 0 0 0 0.0000 2.2500 0.0000 C 0 0 0 0 0 0 0.0000 3.2500 0.0000 C 0 0 0 0 0 0 0.8700 3.7500 0.0000 O 0 0 0 0 0 0 1.7300 3.2500 0.0000 C 0 0 0 0 0 0 1.7300 2.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 N 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 1.7300 -2.7500 0.0000 O 0 0 0 0 0 0 0.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0.0000 -3.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 15 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 15 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 M END > (6452) ST034378 > (6452) C14H18N2O4 > (6452) 278.308013916016 > (6452) > (6452) 81 > (6452) D > (6452) 8 > (6452) MyriaScreenII > (6452) http://myriascreen.com/ > (6452) c1cc(c(cc1)C(N1CCOCC1)=O)N(C)C(=O)OC > (6452) methoxy-N-methyl-N-[2-(morpholin-4-ylcarbonyl)phenyl]carboxamide > (6452) 6 > (6452) 4 > (6452) 2 > (6452) -3.65300607681274 > (6452) 1.24313163757324 > (6452) 4 > (6452) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 2.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 2.2500 0.0000 C 0 0 0 0 0 0 1.3000 3.2500 0.0000 N 0 0 0 0 0 0 0.4300 3.7500 0.0000 C 0 0 0 0 0 0 0.4300 4.7500 0.0000 C 0 0 0 0 0 0 1.3000 5.2500 0.0000 O 0 0 0 0 0 0 2.1700 4.7500 0.0000 C 0 0 0 0 0 0 2.1700 3.7500 0.0000 C 0 0 0 0 0 0 2.1600 1.7500 0.0000 O 0 0 0 0 0 0 1.3000 0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 O 0 0 0 0 0 0 0.4300 -1.2500 0.0000 O 0 0 0 0 0 0 0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -3.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -4.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -5.2500 0.0000 O 0 0 0 0 0 0 -2.1700 -3.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 15 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 14 2 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 15 16 1 0 15 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 2 0 M END > (6453) ST034379 > (6453) C17H22N2O6 > (6453) 350.371551513672 > (6453) > (6453) 81 > (6453) E > (6453) 8 > (6453) MyriaScreenII > (6453) http://myriascreen.com/ > (6453) c1cc(c(cc1)C(N1CCOCC1)=O)N(C)C(=O)OCCCC(O)=O > (6453) 4-{N-methyl-N-[2-(morpholin-4-ylcarbonyl)phenyl]carbamoyloxy}butanoic acid > (6453) 8 > (6453) 4 > (6453) 7 > (6453) -3.95328521728516 > (6453) 1.6644207239151 > (6453) 6 > (6453) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 21 0 0 0 0 0 0 0 0999 V2000 -5.6300 2.0000 0.0000 C 0 0 0 0 0 0 -4.7600 2.5000 0.0000 C 0 0 0 0 0 0 -3.9000 2.0000 0.0000 C 0 0 0 0 0 0 -3.9000 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 N 0 0 0 0 0 0 -2.1600 1.0000 0.0000 C 0 0 0 0 0 0 -2.1600 2.0000 0.0000 O 0 0 0 0 0 0 -1.3000 0.5000 0.0000 O 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 S 0 0 0 0 0 0 2.1600 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 S 0 0 0 0 0 0 2.1600 -0.5000 0.0000 N 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 3.9000 -2.5000 0.0000 C 0 0 0 0 0 0 4.7600 -2.0000 0.0000 C 0 0 0 0 0 0 4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 5.6300 -0.5000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 M END > (6454) ST034405 > (6454) C14H19ClN2O2S2 > (6454) 346.901824951172 > (6454) > (6454) 81 > (6454) F > (6454) 8 > (6454) MyriaScreenII > (6454) http://myriascreen.com/ > (6454) CCCCNC(OCCSC(=S)Nc1cc(ccc1)Cl)=O > (6454) N-butyl(2-{[(3-chlorophenyl)amino]thioxomethylthio}ethoxy)carboxamide > (6454) 4 > (6454) 4 > (6454) 8 > (6454) -4.70949172973633 > (6454) 4.56024599075317 > (6454) 2 > (6454) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.5300 2.0700 0.0000 C 0 0 0 0 0 0 0.3400 1.5700 0.0000 C 0 0 0 0 0 0 1.2000 2.0700 0.0000 C 0 0 0 0 0 0 1.2000 3.0700 0.0000 C 0 0 0 0 0 0 0.3400 3.5700 0.0000 C 0 0 0 0 0 0 -0.5300 3.0700 0.0000 C 0 0 0 0 0 0 -1.4000 3.5700 0.0000 F 0 0 0 0 0 0 2.0700 1.5700 0.0000 C 0 0 0 0 0 0 2.0700 0.5700 0.0000 N 0 0 0 0 0 0 2.8800 -0.0200 0.0000 C 0 0 0 0 0 0 2.5700 -0.9700 0.0000 C 0 0 0 0 0 0 1.5700 -0.9700 0.0000 C 0 0 0 0 0 0 1.0700 -1.8400 0.0000 C 0 0 0 0 0 0 0.0700 -1.8400 0.0000 C 0 0 0 0 0 0 -0.4300 -0.9700 0.0000 C 0 0 0 0 0 0 -1.4300 -0.9700 0.0000 C 0 0 0 0 0 0 -1.9300 -1.8400 0.0000 C 0 0 0 0 0 0 -2.9300 -1.8400 0.0000 C 0 0 0 0 0 0 -1.4300 -2.7000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.7000 0.0000 C 0 0 0 0 0 0 0.0700 -3.5700 0.0000 C 0 0 0 0 0 0 1.5700 -2.7000 0.0000 O 0 0 0 0 0 0 1.2600 -0.0200 0.0000 N 0 0 0 0 0 0 2.9300 2.0700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 1 0 8 24 2 0 9 10 1 0 9 23 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 23 2 0 13 14 1 0 13 22 2 0 14 15 1 0 14 20 2 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 1 0 M END > (6455) ST034412 > (6455) C19H15FN2O2 > (6455) 322.338775634766 > (6455) > (6455) 81 > (6455) G > (6455) 8 > (6455) MyriaScreenII > (6455) http://myriascreen.com/ > (6455) c1cc(ccc1F)C(=O)n1ccc(n1)C(c1ccc(cc1C)C)=O > (6455) 3-[(2,4-dimethylphenyl)carbonyl]pyrazolyl 4-fluorophenyl ketone > (6455) 4 > (6455) 4 > (6455) 2 > (6455) -4.58314752578735 > (6455) 3.64520740509033 > (6455) 2 > (6455) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.7300 -4.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -4.7500 0.0000 C 0 0 0 0 0 0 0.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0.0000 -3.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -2.7500 0.0000 Cl 0 0 0 0 0 0 0.8700 -2.7500 0.0000 N 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 O 0 0 0 0 0 0 1.7300 -1.2500 0.0000 N 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 2.7500 0.0000 C 0 0 0 0 0 0 2.6000 3.2500 0.0000 O 0 0 0 0 0 0 0.8700 3.2500 0.0000 N 0 0 0 0 0 0 0.8700 4.2500 0.0000 C 0 0 0 0 0 0 0.0000 4.7500 0.0000 C 0 0 0 0 0 0 -0.8600 4.2500 0.0000 O 0 0 0 0 0 0 -0.8700 3.2500 0.0000 C 0 0 0 0 0 0 0.0000 2.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (6456) ST034459 > (6456) C18H20ClN3O3 > (6456) 361.827911376953 > (6456) > (6456) 81 > (6456) H > (6456) 8 > (6456) MyriaScreenII > (6456) http://myriascreen.com/ > (6456) c1ccc(cc1Cl)NC(Nc1ccc(cc1)C(O)N1CCOCC1)=O > (6456) [(3-chlorophenyl)amino]-N-[4-(hydroxymorpholin-4-ylmethyl)phenyl]carboxamide > (6456) 6 > (6456) 4 > (6456) 1 > (6456) -4.37055492401123 > (6456) 3.23383235931396 > (6456) 3 > (6456) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 1.4800 0.8600 0.0000 N 0 0 0 0 0 0 0.8300 1.6000 0.0000 C 0 0 0 0 0 0 -0.1300 1.4100 0.0000 C 0 0 0 0 0 0 -0.4700 0.4600 0.0000 C 0 0 0 0 0 0 -1.4600 0.2700 0.0000 C 0 0 0 0 0 0 -1.8100 -0.6700 0.0000 C 0 0 0 0 0 0 -2.7900 -0.8600 0.0000 C 0 0 0 0 0 0 -3.4400 -0.1000 0.0000 C 0 0 0 0 0 0 -3.1000 0.8500 0.0000 C 0 0 0 0 0 0 -2.1100 1.0100 0.0000 C 0 0 0 0 0 0 -3.1300 -1.8000 0.0000 C 0 0 0 0 0 0 -2.4800 -2.5500 0.0000 C 0 0 0 0 0 0 -1.4900 -2.3900 0.0000 C 0 0 0 0 0 0 -1.1600 -1.4400 0.0000 C 0 0 0 0 0 0 1.1500 2.5500 0.0000 O 0 0 0 0 0 0 2.4600 1.0400 0.0000 C 0 0 0 0 0 0 3.1100 0.2700 0.0000 C 0 0 0 0 0 0 2.7800 -0.6700 0.0000 C 0 0 0 0 0 0 1.8000 -0.8500 0.0000 C 0 0 0 0 0 0 1.1500 -0.0900 0.0000 C 0 0 0 0 0 0 3.4400 -1.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 20 1 0 2 3 1 0 2 15 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 6 14 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 M END > (6457) ST034498 > (6457) C19H21NO > (6457) 279.381866455078 > (6457) > (6457) 81 > (6457) A > (6457) 9 > (6457) MyriaScreenII > (6457) http://myriascreen.com/ > (6457) N1(C(/C=C\c2c3c(cccc3)ccc2)=O)CCC(CC1)C > (6457) (2E)-1-(4-methylpiperidyl)-3-naphthylprop-2-en-1-one > (6457) 2 > (6457) 4 > (6457) 2 > (6457) -5.104811668396 > (6457) 5.42963171005249 > (6457) 1 > (6457) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 2.2000 1.7200 0.0000 N 0 0 0 0 0 0 1.6800 0.8700 0.0000 C 0 0 0 0 0 0 0.6900 0.8400 0.0000 C 0 0 0 0 0 0 0.1900 -0.0100 0.0000 C 0 0 0 0 0 0 -0.8200 -0.0100 0.0000 N 0 0 0 0 0 0 -1.3200 -0.8900 0.0000 C 0 0 0 0 0 0 -2.3300 -0.8800 0.0000 C 0 0 0 0 0 0 -3.2000 -1.3900 0.0000 C 0 0 0 0 0 0 -3.1800 -0.3900 0.0000 C 0 0 0 0 0 0 -0.8200 -1.7400 0.0000 O 0 0 0 0 0 0 0.6900 -0.8700 0.0000 C 0 0 0 0 0 0 1.6800 -0.8700 0.0000 C 0 0 0 0 0 0 2.1900 -0.0100 0.0000 C 0 0 0 0 0 0 0.1700 -1.7400 0.0000 O 0 0 0 0 0 0 0.6900 -2.6000 0.0000 C 0 0 0 0 0 0 3.2000 1.7200 0.0000 O 0 0 0 0 0 0 1.7000 2.6000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 17 2 0 2 3 2 0 2 13 1 0 3 4 1 0 4 5 1 0 4 11 2 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 7 9 1 0 8 9 1 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 M CHG 2 1 1 16 -1 M END > (6458) ST034576 > (6458) C11H12N2O4 > (6458) 236.227355957031 > (6458) > (6458) 81 > (6458) B > (6458) 9 > (6458) MyriaScreenII > (6458) http://myriascreen.com/ > (6458) [N+](c1cc(NC(C2CC2)=O)c(cc1)OC)([O-])=O > (6458) cyclopropyl-N-(2-methoxy-5-nitrophenyl)carboxamide > (6458) 6 > (6458) 4 > (6458) 2 > (6458) -3.58230566978455 > (6458) 2.53092908859253 > (6458) 4 > (6458) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.2900 0.4600 0.0000 C 0 0 0 0 0 0 0.7800 -0.4100 0.0000 N 0 0 0 0 0 0 1.7800 -0.4200 0.0000 C 0 0 0 0 0 0 2.2800 0.4400 0.0000 C 0 0 0 0 0 0 3.2800 0.4400 0.0000 C 0 0 0 0 0 0 3.7900 -0.4200 0.0000 C 0 0 0 0 0 0 3.2800 -1.2900 0.0000 C 0 0 0 0 0 0 2.2700 -1.2900 0.0000 C 0 0 0 0 0 0 0.2700 -1.2700 0.0000 C 0 0 0 0 0 0 0.7500 -2.1400 0.0000 C 0 0 0 0 0 0 -0.7400 0.4600 0.0000 C 0 0 0 0 0 0 -1.2300 1.3200 0.0000 C 0 0 0 0 0 0 -2.2400 1.3200 0.0000 C 0 0 0 0 0 0 -2.8400 0.5100 0.0000 O 0 0 0 0 0 0 -3.7900 0.8300 0.0000 C 0 0 0 0 0 0 -3.7900 1.8100 0.0000 C 0 0 0 0 0 0 -2.8400 2.1400 0.0000 C 0 0 0 0 0 0 0.7700 1.3200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 18 2 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (6459) ST034582 > (6459) C15H15NO2 > (6459) 241.289642333984 > (6459) > (6459) 81 > (6459) C > (6459) 9 > (6459) MyriaScreenII > (6459) http://myriascreen.com/ > (6459) C(N(c1ccccc1)CC)(/C=C\c1occc1)=O > (6459) (2E)-N-ethyl-3-(2-furyl)-N-phenylprop-2-enamide > (6459) 3 > (6459) 4 > (6459) 3 > (6459) -4.25027322769165 > (6459) 3.59735512733459 > (6459) 2 > (6459) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 3.2800 1.7100 0.0000 N 0 0 0 0 0 0 2.7700 0.8700 0.0000 C 0 0 0 0 0 0 1.7700 0.8400 0.0000 C 0 0 0 0 0 0 1.2700 -0.0100 0.0000 C 0 0 0 0 0 0 0.2700 -0.0100 0.0000 N 0 0 0 0 0 0 -0.2200 0.8700 0.0000 C 0 0 0 0 0 0 -1.2400 0.8900 0.0000 C 0 0 0 0 0 0 -1.7100 1.7600 0.0000 C 0 0 0 0 0 0 -2.7000 1.7800 0.0000 C 0 0 0 0 0 0 -3.3500 0.9900 0.0000 O 0 0 0 0 0 0 -4.2900 1.3400 0.0000 C 0 0 0 0 0 0 -4.2000 2.3700 0.0000 C 0 0 0 0 0 0 -3.2500 2.6000 0.0000 C 0 0 0 0 0 0 0.2900 1.7100 0.0000 O 0 0 0 0 0 0 1.7700 -0.8700 0.0000 C 0 0 0 0 0 0 2.7700 -0.8700 0.0000 C 0 0 0 0 0 0 3.2700 -0.0100 0.0000 C 0 0 0 0 0 0 1.2500 -1.7400 0.0000 O 0 0 0 0 0 0 1.7700 -2.6000 0.0000 C 0 0 0 0 0 0 4.2900 1.7100 0.0000 O 0 0 0 0 0 0 2.7800 2.6000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 2 0 2 3 2 0 2 17 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 1 0 6 7 1 0 6 14 2 0 7 8 2 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 M CHG 2 1 1 20 -1 M END > (6460) ST034593 > (6460) C14H12N2O5 > (6460) 288.259765625 > (6460) > (6460) 81 > (6460) D > (6460) 9 > (6460) MyriaScreenII > (6460) http://myriascreen.com/ > (6460) [N+](c1cc(NC(/C=C\c2occc2)=O)c(cc1)OC)([O-])=O > (6460) (2E)-3-(2-furyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide > (6460) 7 > (6460) 4 > (6460) 3 > (6460) -3.88660192489624 > (6460) 2.7069878578186 > (6460) 5 > (6460) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.7600 -1.2500 0.0000 C 0 0 0 0 0 0 2.7500 -1.2500 0.0000 C 0 0 0 0 0 0 3.2500 -0.4000 0.0000 C 0 0 0 0 0 0 2.7500 0.4700 0.0000 C 0 0 0 0 0 0 1.7600 0.4900 0.0000 C 0 0 0 0 0 0 1.2600 -0.4000 0.0000 C 0 0 0 0 0 0 0.2600 -0.4100 0.0000 O 0 0 0 0 0 0 -0.2600 0.4300 0.0000 C 0 0 0 0 0 0 -1.2600 0.4200 0.0000 C 0 0 0 0 0 0 -1.7600 -0.4500 0.0000 N 0 0 0 0 0 0 -2.7600 -0.4500 0.0000 C 0 0 0 0 0 0 -3.2500 0.4000 0.0000 C 0 0 0 0 0 0 -2.7600 1.2600 0.0000 C 0 0 0 0 0 0 -3.2500 2.1300 0.0000 C 0 0 0 0 0 0 -4.2500 2.1300 0.0000 C 0 0 0 0 0 0 -4.7500 1.2500 0.0000 C 0 0 0 0 0 0 -4.2500 0.4000 0.0000 C 0 0 0 0 0 0 -1.2400 -1.3000 0.0000 C 0 0 0 0 0 0 -1.7700 1.2800 0.0000 O 0 0 0 0 0 0 4.2500 -0.4000 0.0000 C 0 0 0 0 0 0 4.7500 -1.2500 0.0000 C 0 0 0 0 0 0 4.2500 -2.1300 0.0000 C 0 0 0 0 0 0 3.2500 -2.1200 0.0000 C 0 0 0 0 0 0 1.2400 -2.1300 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 23 1 0 3 4 2 0 3 20 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 10 18 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (6461) ST034611 > (6461) C20H18BrNO2 > (6461) 384.2724609375 > (6461) > (6461) 81 > (6461) E > (6461) 9 > (6461) MyriaScreenII > (6461) http://myriascreen.com/ > (6461) c1(c2c(cccc2)ccc1OCC(N(Cc1ccccc1)C)=O)Br > (6461) 2-(1-bromo(2-naphthyloxy))-N-methyl-N-benzylacetamide > (6461) 3 > (6461) 4 > (6461) 4 > (6461) -5.41174697875977 > (6461) 5.78220462799072 > (6461) 2 > (6461) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.5600 0.0100 0.0000 C 0 0 0 0 0 0 -1.6200 0.3100 0.0000 C 0 0 0 0 0 0 -0.8500 -0.3100 0.0000 N 0 0 0 0 0 0 0.0700 0.0100 0.0000 N 0 0 0 0 0 0 0.8300 -0.6800 0.0000 C 0 0 0 0 0 0 1.7800 -0.3500 0.0000 C 0 0 0 0 0 0 2.5500 -0.9900 0.0000 C 0 0 0 0 0 0 3.5000 -0.6800 0.0000 C 0 0 0 0 0 0 3.7100 0.3100 0.0000 C 0 0 0 0 0 0 4.6700 0.6200 0.0000 C 0 0 0 0 0 0 5.4200 -0.0200 0.0000 C 0 0 0 0 0 0 5.2200 -1.0200 0.0000 C 0 0 0 0 0 0 4.2700 -1.3300 0.0000 C 0 0 0 0 0 0 0.6200 -1.6300 0.0000 O 0 0 0 0 0 0 -1.4100 1.2900 0.0000 O 0 0 0 0 0 0 -3.3100 0.6600 0.0000 C 0 0 0 0 0 0 -4.2900 0.3400 0.0000 C 0 0 0 0 0 0 -4.4700 -0.6300 0.0000 C 0 0 0 0 0 0 -3.7100 -1.2800 0.0000 C 0 0 0 0 0 0 -2.7500 -0.9600 0.0000 C 0 0 0 0 0 0 -5.4200 -0.9100 0.0000 Cl 0 0 0 0 0 0 -3.1000 1.6300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 20 1 0 2 3 1 0 2 15 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 14 2 0 6 7 2 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 16 17 1 0 16 22 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (6462) ST034615 > (6462) C16H12Cl2N2O2 > (6462) 335.18896484375 > (6462) > (6462) 81 > (6462) F > (6462) 9 > (6462) MyriaScreenII > (6462) http://myriascreen.com/ > (6462) c1(C(NNC(/C=C\c2ccccc2)=O)=O)c(cc(cc1)Cl)Cl > (6462) (2E)-N-[(2,4-dichlorophenyl)carbonylamino]-3-phenylprop-2-enamide > (6462) 4 > (6462) 4 > (6462) 3 > (6462) -4.3715295791626 > (6462) 3.882807970047 > (6462) 2 > (6462) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 2.0300 1.2700 0.0000 C 0 0 0 0 0 0 1.0000 1.2700 0.0000 N 0 0 0 0 0 0 0.5200 0.4200 0.0000 C 0 0 0 0 0 0 1.0000 -0.4300 0.0000 O 0 0 0 0 0 0 -0.5000 0.4200 0.0000 C 0 0 0 0 0 0 -0.9900 -0.4300 0.0000 O 0 0 0 0 0 0 -1.9800 -0.4600 0.0000 C 0 0 0 0 0 0 -2.5000 -1.3000 0.0000 C 0 0 0 0 0 0 -3.5000 -1.2900 0.0000 C 0 0 0 0 0 0 -4.0000 -0.4300 0.0000 C 0 0 0 0 0 0 -3.4800 0.4400 0.0000 C 0 0 0 0 0 0 -2.4800 0.4200 0.0000 C 0 0 0 0 0 0 -4.0300 -2.1500 0.0000 C 0 0 0 0 0 0 -3.5300 -3.0400 0.0000 C 0 0 0 0 0 0 -2.5400 -3.0300 0.0000 C 0 0 0 0 0 0 -2.0200 -2.1900 0.0000 C 0 0 0 0 0 0 2.5300 0.4000 0.0000 C 0 0 0 0 0 0 3.5200 0.4000 0.0000 C 0 0 0 0 0 0 4.0300 1.2700 0.0000 C 0 0 0 0 0 0 3.5200 2.1500 0.0000 C 0 0 0 0 0 0 2.5300 2.1300 0.0000 C 0 0 0 0 0 0 4.0000 3.0400 0.0000 C 0 0 0 0 0 0 2.0000 -0.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 21 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 16 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 17 23 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 M END > (6463) ST034676 > (6463) C20H19NO2 > (6463) 305.376403808594 > (6463) > (6463) 81 > (6463) G > (6463) 9 > (6463) MyriaScreenII > (6463) http://myriascreen.com/ > (6463) c1(NC(=O)COc2c3c(cccc3)ccc2)c(ccc(c1)C)C > (6463) N-(2,5-dimethylphenyl)-2-naphthyloxyacetamide > (6463) 3 > (6463) 4 > (6463) 3 > (6463) -5.01327514648438 > (6463) 5.23291921615601 > (6463) 2 > (6463) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -1.2400 -1.2400 0.0000 C 0 0 0 0 0 0 -1.8300 -2.0400 0.0000 S 0 0 0 0 0 0 -2.7800 -1.7400 0.0000 C 0 0 0 0 0 0 -2.7800 -0.7400 0.0000 C 0 0 0 0 0 0 -1.8300 -0.4300 0.0000 C 0 0 0 0 0 0 -1.5200 0.5200 0.0000 Cl 0 0 0 0 0 0 -3.6400 -0.2400 0.0000 C 0 0 0 0 0 0 -4.5100 -0.7400 0.0000 C 0 0 0 0 0 0 -4.5100 -1.7300 0.0000 C 0 0 0 0 0 0 -3.6400 -2.2400 0.0000 C 0 0 0 0 0 0 -5.3800 -2.2400 0.0000 O 0 0 0 0 0 0 -6.2500 -1.7500 0.0000 C 0 0 0 0 0 0 -0.2400 -1.2500 0.0000 C 0 0 0 0 0 0 0.2500 -0.3800 0.0000 N 0 0 0 0 0 0 1.2600 -0.3800 0.0000 C 0 0 0 0 0 0 1.7600 -1.2500 0.0000 C 0 0 0 0 0 0 2.7600 -1.2500 0.0000 C 0 0 0 0 0 0 3.2600 -0.3800 0.0000 C 0 0 0 0 0 0 4.2600 -0.3700 0.0000 O 0 0 0 0 0 0 4.7500 0.5000 0.0000 C 0 0 0 0 0 0 5.7500 0.5000 0.0000 C 0 0 0 0 0 0 6.2500 1.3600 0.0000 C 0 0 0 0 0 0 5.7400 2.2400 0.0000 C 0 0 0 0 0 0 4.7400 2.2300 0.0000 C 0 0 0 0 0 0 4.2500 1.3600 0.0000 C 0 0 0 0 0 0 2.7600 0.4800 0.0000 C 0 0 0 0 0 0 1.7600 0.4900 0.0000 C 0 0 0 0 0 0 0.2500 -2.1100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 13 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 13 28 2 0 14 15 1 0 15 16 2 0 15 27 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 26 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 26 27 2 0 M END > (6464) ST034691 > (6464) C22H16ClNO3S > (6464) 409.892669677734 > (6464) > (6464) 81 > (6464) H > (6464) 9 > (6464) MyriaScreenII > (6464) http://myriascreen.com/ > (6464) c1(sc2cc(OC)ccc2c1Cl)C(Nc1ccc(Oc2ccccc2)cc1)=O > (6464) (3-chloro-6-methoxybenzo[b]thiophen-2-yl)-N-(4-phenoxyphenyl)carboxamide > (6464) 4 > (6464) 3 > (6464) 2 > (6464) -5.69367504119873 > (6464) 6.37772941589355 > (6464) 3 > (6464) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.2400 0.4300 0.0000 C 0 0 0 0 0 0 -0.8100 -0.4000 0.0000 S 0 0 0 0 0 0 -1.7500 -0.0800 0.0000 C 0 0 0 0 0 0 -1.7500 0.9200 0.0000 C 0 0 0 0 0 0 -0.8100 1.2100 0.0000 C 0 0 0 0 0 0 -0.4700 2.1700 0.0000 Cl 0 0 0 0 0 0 -2.6500 1.4200 0.0000 C 0 0 0 0 0 0 -3.5000 0.9000 0.0000 C 0 0 0 0 0 0 -3.5000 -0.0800 0.0000 C 0 0 0 0 0 0 -2.6500 -0.5800 0.0000 C 0 0 0 0 0 0 -4.3900 -0.5500 0.0000 O 0 0 0 0 0 0 -5.2600 -0.0300 0.0000 C 0 0 0 0 0 0 0.7400 0.4300 0.0000 C 0 0 0 0 0 0 1.2600 -0.4200 0.0000 N 0 0 0 0 0 0 2.2700 -0.4200 0.0000 C 0 0 0 0 0 0 2.7700 -1.2900 0.0000 C 0 0 0 0 0 0 3.7600 -1.3100 0.0000 C 0 0 0 0 0 0 4.2600 -0.4200 0.0000 C 0 0 0 0 0 0 3.7600 0.4300 0.0000 C 0 0 0 0 0 0 2.7700 0.4300 0.0000 C 0 0 0 0 0 0 2.2500 1.3000 0.0000 C 0 0 0 0 0 0 5.2600 -0.4000 0.0000 C 0 0 0 0 0 0 2.2700 -2.1700 0.0000 C 0 0 0 0 0 0 1.2400 1.2900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 13 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 13 24 2 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 16 23 1 0 17 18 1 0 18 19 2 0 18 22 1 0 19 20 1 0 20 21 1 0 M END > (6465) ST034705 > (6465) C19H18ClNO2S > (6465) 359.876159667969 > (6465) > (6465) 81 > (6465) A > (6465) 10 > (6465) MyriaScreenII > (6465) http://myriascreen.com/ > (6465) c1(sc2cc(OC)ccc2c1Cl)C(Nc1c(cc(cc1C)C)C)=O > (6465) (3-chloro-6-methoxybenzo[b]thiophen-2-yl)-N-(2,4,6-trimethylphenyl)carboxamide > (6465) 3 > (6465) 4 > (6465) 2 > (6465) -5.3513126373291 > (6465) 5.94035339355469 > (6465) 2 > (6465) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.8100 0.0000 0.0000 N 0 0 0 0 0 0 0.1700 0.7800 0.0000 C 0 0 0 0 0 0 -0.8100 0.6100 0.0000 C 0 0 0 0 0 0 -1.1700 -0.3300 0.0000 C 0 0 0 0 0 0 -2.1500 -0.4800 0.0000 C 0 0 0 0 0 0 -2.7800 0.3000 0.0000 C 0 0 0 0 0 0 -2.4200 1.2300 0.0000 C 0 0 0 0 0 0 -1.4400 1.3800 0.0000 C 0 0 0 0 0 0 -3.7800 0.1400 0.0000 C 0 0 0 0 0 0 -2.5100 -1.4100 0.0000 Br 0 0 0 0 0 0 0.5300 1.7100 0.0000 O 0 0 0 0 0 0 1.7900 0.1600 0.0000 C 0 0 0 0 0 0 2.4200 -0.6300 0.0000 C 0 0 0 0 0 0 2.0500 -1.5700 0.0000 C 0 0 0 0 0 0 1.0700 -1.7100 0.0000 C 0 0 0 0 0 0 0.4400 -0.9300 0.0000 C 0 0 0 0 0 0 3.4100 -0.4800 0.0000 C 0 0 0 0 0 0 3.7800 0.4600 0.0000 C 0 0 0 0 0 0 3.1500 1.2400 0.0000 C 0 0 0 0 0 0 2.1600 1.0800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 16 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 2 0 6 9 1 0 7 8 1 0 12 13 2 0 12 20 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (6466) ST034711 > (6466) C17H16BrNO > (6466) 330.224182128906 > (6466) > (6466) 81 > (6466) B > (6466) 10 > (6466) MyriaScreenII > (6466) http://myriascreen.com/ > (6466) N1(C(c2cc(Br)c(cc2)C)=O)c2c(cccc2)CCC1 > (6466) 3-bromo-4-methylphenyl 1,2,3,4-tetrahydroquinolyl ketone > (6466) 2 > (6466) 4 > (6466) 1 > (6466) -5.02378988265991 > (6466) 5.51077079772949 > (6466) 1 > (6466) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 2.6200 -1.7400 0.0000 N 0 0 0 0 0 0 2.6200 -0.7500 0.0000 C 0 0 0 0 0 0 1.7500 -0.2500 0.0000 C 0 0 0 0 0 0 1.7500 0.7600 0.0000 C 0 0 0 0 0 0 0.8700 1.2800 0.0000 C 0 0 0 0 0 0 0.0100 0.7600 0.0000 N 0 0 0 0 0 0 0.0100 -0.2400 0.0000 N 0 0 0 0 0 0 -0.8600 -0.7300 0.0000 C 0 0 0 0 0 0 -1.7400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6200 -1.7400 0.0000 C 0 0 0 0 0 0 -1.7400 -2.2400 0.0000 O 0 0 0 0 0 0 -3.4800 -2.2600 0.0000 O 0 0 0 0 0 0 -3.4500 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4800 0.7600 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -1.7400 0.7600 0.0000 C 0 0 0 0 0 0 -0.8900 -1.7400 0.0000 O 0 0 0 0 0 0 0.8700 2.2600 0.0000 O 0 0 0 0 0 0 2.6200 1.2500 0.0000 C 0 0 0 0 0 0 3.4800 0.7300 0.0000 C 0 0 0 0 0 0 3.4800 -0.2400 0.0000 C 0 0 0 0 0 0 1.7500 -2.2600 0.0000 O 0 0 0 0 0 0 3.4800 -2.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 2 0 2 3 2 0 2 22 1 0 3 4 1 0 4 5 1 0 4 20 2 0 5 6 1 0 5 19 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 9 17 2 0 10 11 1 0 10 14 2 0 11 12 2 0 11 13 1 0 14 15 1 0 15 16 2 0 16 17 1 0 20 21 1 0 21 22 2 0 M CHG 2 1 1 23 -1 M END > (6467) ST034846 > (6467) C15H11N3O6 > (6467) 329.268951416016 > (6467) > (6467) 81 > (6467) C > (6467) 10 > (6467) MyriaScreenII > (6467) http://myriascreen.com/ > (6467) [N+](c1cc(C(NNC(c2c(C(=O)O)cccc2)=O)=O)ccc1)([O-])=O > (6467) 2-{N-[(3-nitrophenyl)carbonylamino]carbamoyl}benzoic acid > (6467) 9 > (6467) 4 > (6467) 5 > (6467) -3.40835165977478 > (6467) 1.47020673751831 > (6467) 6 > (6467) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.2600 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2600 0.0000 C 0 0 0 0 0 0 -3.4600 1.2600 0.0000 C 0 0 0 0 0 0 -4.3300 1.7600 0.0000 O 0 0 0 0 0 0 -2.5700 1.7700 0.0000 O 0 0 0 0 0 0 -4.3300 -0.2300 0.0000 C 0 0 0 0 0 0 -4.3300 -1.2400 0.0000 C 0 0 0 0 0 0 -3.4500 -1.7700 0.0000 C 0 0 0 0 0 0 -2.5900 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.2500 0.0000 N 0 0 0 0 0 0 0.0100 0.2300 0.0000 N 0 0 0 0 0 0 0.8700 -0.2600 0.0000 C 0 0 0 0 0 0 1.7300 0.2300 0.0000 C 0 0 0 0 0 0 2.6000 -0.2600 0.0000 C 0 0 0 0 0 0 3.4800 0.2200 0.0000 C 0 0 0 0 0 0 3.4700 1.2300 0.0000 C 0 0 0 0 0 0 2.6100 1.7100 0.0000 C 0 0 0 0 0 0 1.7400 1.2100 0.0000 C 0 0 0 0 0 0 4.3300 1.7400 0.0000 O 0 0 0 0 0 0 0.8700 -1.2600 0.0000 O 0 0 0 0 0 0 -1.7300 1.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 22 2 0 2 3 1 0 2 10 2 0 3 4 1 0 3 7 2 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 21 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (6468) ST034866 > (6468) C15H12N2O5 > (6468) 300.270751953125 > (6468) > (6468) 81 > (6468) D > (6468) 10 > (6468) MyriaScreenII > (6468) http://myriascreen.com/ > (6468) C(c1c(C(=O)O)cccc1)(NNC(c1ccc(cc1)O)=O)=O > (6468) 2-{N-[(4-hydroxyphenyl)carbonylamino]carbamoyl}benzoic acid > (6468) 7 > (6468) 4 > (6468) 5 > (6468) -3.05270981788635 > (6468) 0.973449468612671 > (6468) 5 > (6468) 4 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 2.1800 0.2500 0.0000 C 0 0 0 0 0 0 1.3100 -0.2500 0.0000 C 0 0 0 0 0 0 0.4500 0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 -1.2900 0.2500 0.0000 C 0 0 0 0 0 0 -2.1500 -0.2700 0.0000 C 0 0 0 0 0 0 -3.0200 0.2500 0.0000 C 0 0 0 0 0 0 -3.0200 1.2400 0.0000 C 0 0 0 0 0 0 -3.9000 1.7500 0.0000 O 0 0 0 0 0 0 -2.1400 1.6700 0.0000 O 0 0 0 0 0 0 -3.8800 -0.2700 0.0000 C 0 0 0 0 0 0 -3.8800 -1.2700 0.0000 C 0 0 0 0 0 0 -3.0200 -1.7600 0.0000 C 0 0 0 0 0 0 -2.1500 -1.2700 0.0000 C 0 0 0 0 0 0 -1.2900 1.2500 0.0000 O 0 0 0 0 0 0 1.3100 -1.2500 0.0000 O 0 0 0 0 0 0 3.0400 -0.2500 0.0000 C 0 0 0 0 0 0 3.0400 -1.2300 0.0000 Cl 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 3.0400 1.7600 0.0000 C 0 0 0 0 0 0 2.1800 1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 22 1 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 15 2 0 6 7 2 0 6 14 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (6469) ST034950 > (6469) C15H11ClN2O4 > (6469) 318.716125488281 > (6469) > (6469) 81 > (6469) E > (6469) 10 > (6469) MyriaScreenII > (6469) http://myriascreen.com/ > (6469) c1(C(NNC(c2c(C(=O)O)cccc2)=O)=O)c(Cl)cccc1 > (6469) 2-{N-[(2-chlorophenyl)carbonylamino]carbamoyl}benzoic acid > (6469) 6 > (6469) 4 > (6469) 5 > (6469) -3.61489987373352 > (6469) 2.19347047805786 > (6469) 4 > (6469) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.1600 0.0300 0.0000 N 0 0 0 0 0 0 -1.7700 0.7700 0.0000 C 0 0 0 0 0 0 -2.7000 0.4200 0.0000 C 0 0 0 0 0 0 -2.6300 -0.5600 0.0000 C 0 0 0 0 0 0 -1.6700 -0.8300 0.0000 C 0 0 0 0 0 0 -1.2800 -1.7700 0.0000 O 0 0 0 0 0 0 -3.4600 -1.1100 0.0000 C 0 0 0 0 0 0 -4.3700 -0.6700 0.0000 C 0 0 0 0 0 0 -4.4300 0.3200 0.0000 C 0 0 0 0 0 0 -3.5800 0.8700 0.0000 C 0 0 0 0 0 0 -1.5000 1.7700 0.0000 O 0 0 0 0 0 0 -0.1600 0.1000 0.0000 N 0 0 0 0 0 0 0.3800 -0.7300 0.0000 C 0 0 0 0 0 0 1.3800 -0.6700 0.0000 C 0 0 0 0 0 0 1.8600 0.2100 0.0000 C 0 0 0 0 0 0 2.8600 0.2700 0.0000 C 0 0 0 0 0 0 3.4200 -0.5300 0.0000 C 0 0 0 0 0 0 2.9600 -1.4400 0.0000 C 0 0 0 0 0 0 1.9700 -1.4900 0.0000 C 0 0 0 0 0 0 4.4300 -0.4800 0.0000 Cl 0 0 0 0 0 0 1.2700 1.0600 0.0000 Cl 0 0 0 0 0 0 -0.0500 -1.6100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 1 0 13 22 2 0 14 15 2 0 14 19 1 0 15 16 1 0 15 21 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (6470) ST035013 > (6470) C15H8Cl2N2O3 > (6470) 335.145599365234 > (6470) > (6470) 81 > (6470) F > (6470) 10 > (6470) MyriaScreenII > (6470) http://myriascreen.com/ > (6470) N1(C(c2ccccc2C1=O)=O)NC(c1c(cc(cc1)Cl)Cl)=O > (6470) (2,4-dichlorophenyl)-N-(1,3-dioxobenzo[c]azolin-2-yl)carboxamide > (6470) 5 > (6470) 4 > (6470) 1 > (6470) -3.51701831817627 > (6470) 0.823919177055359 > (6470) 3 > (6470) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 1.9800 0.0200 0.0000 C 0 0 0 0 0 0 0.9700 0.0000 0.0000 C 0 0 0 0 0 0 0.4900 0.8700 0.0000 N 0 0 0 0 0 0 -0.5000 0.8700 0.0000 N 0 0 0 0 0 0 -0.9900 0.0000 0.0000 C 0 0 0 0 0 0 -1.9900 0.0000 0.0000 C 0 0 0 0 0 0 -2.4800 0.8700 0.0000 C 0 0 0 0 0 0 -1.9900 1.7200 0.0000 C 0 0 0 0 0 0 -2.4800 2.6000 0.0000 C 0 0 0 0 0 0 -3.4900 2.6000 0.0000 C 0 0 0 0 0 0 -4.0000 1.7200 0.0000 C 0 0 0 0 0 0 -3.4900 0.8700 0.0000 C 0 0 0 0 0 0 -2.5000 -0.8700 0.0000 C 0 0 0 0 0 0 -1.9900 -1.7300 0.0000 C 0 0 0 0 0 0 -2.5000 -2.6000 0.0000 C 0 0 0 0 0 0 -3.5100 -2.6000 0.0000 C 0 0 0 0 0 0 -4.0000 -1.7300 0.0000 C 0 0 0 0 0 0 -3.5100 -0.8700 0.0000 C 0 0 0 0 0 0 -0.5000 -0.8700 0.0000 O 0 0 0 0 0 0 0.4900 -0.8600 0.0000 O 0 0 0 0 0 0 2.4900 0.8900 0.0000 C 0 0 0 0 0 0 1.9900 1.7600 0.0000 Br 0 0 0 0 0 0 3.4900 0.8800 0.0000 C 0 0 0 0 0 0 4.0000 0.0200 0.0000 C 0 0 0 0 0 0 3.4900 -0.8400 0.0000 C 0 0 0 0 0 0 2.4800 -0.8400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 21 2 0 1 26 1 0 2 3 1 0 2 20 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 19 2 0 6 7 1 0 6 13 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (6471) ST035135 > (6471) C21H17BrN2O2 > (6471) 409.282257080078 > (6471) > (6471) 81 > (6471) G > (6471) 10 > (6471) MyriaScreenII > (6471) http://myriascreen.com/ > (6471) c1(C(NNC(C(c2ccccc2)c2ccccc2)=O)=O)c(Br)cccc1 > (6471) N-[(2-bromophenyl)carbonylamino]-2,2-diphenylacetamide > (6471) 4 > (6471) 4 > (6471) 3 > (6471) -4.74373531341553 > (6471) 4.09532451629639 > (6471) 2 > (6471) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 2.2200 -0.8700 0.0000 C 0 0 0 0 0 0 1.2200 -0.8700 0.0000 N 0 0 0 0 0 0 0.7300 0.0100 0.0000 C 0 0 0 0 0 0 -0.2800 0.0100 0.0000 C 0 0 0 0 0 0 -0.7700 0.8600 0.0000 C 0 0 0 0 0 0 -1.7700 0.8600 0.0000 C 0 0 0 0 0 0 -2.2600 0.0000 0.0000 C 0 0 0 0 0 0 -3.2600 0.0000 0.0000 C 0 0 0 0 0 0 -3.7400 0.8900 0.0000 C 0 0 0 0 0 0 -3.2500 1.7500 0.0000 C 0 0 0 0 0 0 -2.2500 1.7400 0.0000 C 0 0 0 0 0 0 -3.7700 -0.8500 0.0000 C 0 0 0 0 0 0 -3.2700 -1.7400 0.0000 C 0 0 0 0 0 0 -2.2800 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7800 -0.8700 0.0000 C 0 0 0 0 0 0 1.2200 0.8600 0.0000 O 0 0 0 0 0 0 2.8200 -1.6800 0.0000 N 0 0 0 0 0 0 3.7700 -1.3700 0.0000 C 0 0 0 0 0 0 3.7700 -0.3700 0.0000 C 0 0 0 0 0 0 2.8100 -0.0500 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 20 1 0 2 3 1 0 3 4 1 0 3 16 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 15 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (6472) ST035272 > (6472) C16H12N2OS > (6472) 280.350158691406 > (6472) > (6472) 81 > (6472) H > (6472) 10 > (6472) MyriaScreenII > (6472) http://myriascreen.com/ > (6472) c1(NC(/C=C\c2c3c(cccc3)ccc2)=O)nccs1 > (6472) (2E)-3-naphthyl-N-(1,3-thiazol-2-yl)prop-2-enamide > (6472) 3 > (6472) 4 > (6472) 2 > (6472) -4.42980861663818 > (6472) 3.79345178604126 > (6472) 1 > (6472) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.4200 0.0600 0.0000 C 0 0 0 0 0 0 -0.4700 0.5500 0.0000 N 0 0 0 0 0 0 -1.3200 0.0100 0.0000 C 0 0 0 0 0 0 -2.2100 0.5000 0.0000 C 0 0 0 0 0 0 -3.0600 -0.0200 0.0000 C 0 0 0 0 0 0 -3.0500 -1.0100 0.0000 C 0 0 0 0 0 0 -2.1400 -1.5100 0.0000 C 0 0 0 0 0 0 -1.2900 -0.9700 0.0000 C 0 0 0 0 0 0 -3.9100 -1.5100 0.0000 C 0 0 0 0 0 0 -2.2300 1.5100 0.0000 C 0 0 0 0 0 0 1.2800 0.5800 0.0000 N 0 0 0 0 0 0 2.1300 0.1100 0.0000 C 0 0 0 0 0 0 2.1700 -0.8800 0.0000 C 0 0 0 0 0 0 3.0600 -1.3500 0.0000 C 0 0 0 0 0 0 3.9100 -0.8100 0.0000 C 0 0 0 0 0 0 3.8800 0.1700 0.0000 C 0 0 0 0 0 0 3.0000 0.6300 0.0000 C 0 0 0 0 0 0 0.4200 -0.9100 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 18 2 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 10 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (6473) ST035295 > (6473) C15H16N2S > (6473) 256.371520996094 > (6473) > (6473) 81 > (6473) A > (6473) 11 > (6473) MyriaScreenII > (6473) http://myriascreen.com/ > (6473) C(Nc1c(cc(cc1)C)C)(Nc1ccccc1)=S > (6473) [(2,4-dimethylphenyl)amino](phenylamino)methane-1-thione > (6473) 2 > (6473) 4 > (6473) 0 > (6473) -4.43330478668213 > (6473) 4.42542123794556 > (6473) 0 > (6473) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -0.1100 -0.6300 0.0000 C 0 0 0 0 0 0 -0.1100 0.3700 0.0000 C 0 0 0 0 0 0 0.7600 0.8700 0.0000 C 0 0 0 0 0 0 1.6300 0.3700 0.0000 C 0 0 0 0 0 0 1.6300 -0.6300 0.0000 C 0 0 0 0 0 0 0.7600 -1.1300 0.0000 O 0 0 0 0 0 0 2.5000 -1.1300 0.0000 N 0 0 0 0 0 0 2.5000 0.8700 0.0000 C 0 0 0 0 0 0 3.3700 1.3900 0.0000 N 0 0 0 0 0 0 0.7600 1.8700 0.0000 C 0 0 0 0 0 0 1.6200 2.3700 0.0000 C 0 0 0 0 0 0 2.4900 1.8600 0.0000 F 0 0 0 0 0 0 1.6200 3.3700 0.0000 C 0 0 0 0 0 0 0.7600 3.8700 0.0000 C 0 0 0 0 0 0 -0.1100 3.3700 0.0000 C 0 0 0 0 0 0 -0.1100 2.3600 0.0000 C 0 0 0 0 0 0 -1.0500 0.6700 0.0000 C 0 0 0 0 0 0 -1.6400 -0.1300 0.0000 N 0 0 0 0 0 0 -1.0500 -0.9400 0.0000 N 0 0 0 0 0 0 -1.2600 -1.9100 0.0000 C 0 0 0 0 0 0 -2.2100 -2.2200 0.0000 C 0 0 0 0 0 0 -2.4200 -3.2000 0.0000 C 0 0 0 0 0 0 -3.3700 -3.5000 0.0000 Cl 0 0 0 0 0 0 -1.6900 -3.8700 0.0000 C 0 0 0 0 0 0 -0.7300 -3.5600 0.0000 C 0 0 0 0 0 0 -0.5200 -2.5900 0.0000 C 0 0 0 0 0 0 -1.3600 1.6200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 2 0 10 16 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 2 0 17 27 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 26 1 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 M END > (6474) ST035310 > (6474) C20H14ClFN4O > (6474) 380.808624267578 > (6474) > (6474) 81 > (6474) B > (6474) 11 > (6474) MyriaScreenII > (6474) http://myriascreen.com/ > (6474) c12c(C(C(C#N)=C(O2)N)c2c(F)cccc2)c(C)nn1c1cc(Cl)ccc1 > (6474) 6-amino-1-(3-chlorophenyl)-4-(2-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazol e-5-carbonitrile > (6474) 5 > (6474) 4 > (6474) 1 > (6474) -5.01753854751587 > (6474) 4.87638187408447 > (6474) 1 > (6474) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 2.9100 1.7300 0.0000 N 0 0 0 0 0 0 2.9600 0.7200 0.0000 C 0 0 0 0 0 0 2.1300 0.1700 0.0000 C 0 0 0 0 0 0 2.1600 -0.8300 0.0000 C 0 0 0 0 0 0 1.3100 -1.3500 0.0000 N 0 0 0 0 0 0 0.4300 -0.8800 0.0000 C 0 0 0 0 0 0 0.4100 0.0900 0.0000 C 0 0 0 0 0 0 -0.4900 0.5800 0.0000 O 0 0 0 0 0 0 -1.3300 0.0500 0.0000 C 0 0 0 0 0 0 -2.2100 0.5400 0.0000 C 0 0 0 0 0 0 -3.0700 -0.0100 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1100 -1.4700 0.0000 C 0 0 0 0 0 0 -1.2900 -0.9400 0.0000 C 0 0 0 0 0 0 -3.8900 -1.5000 0.0000 Cl 0 0 0 0 0 0 -2.2300 1.5400 0.0000 Cl 0 0 0 0 0 0 1.2500 0.6200 0.0000 C 0 0 0 0 0 0 -0.4100 -1.4100 0.0000 O 0 0 0 0 0 0 3.0400 -1.2800 0.0000 C 0 0 0 0 0 0 3.8900 -0.7500 0.0000 C 0 0 0 0 0 0 3.8700 0.2300 0.0000 C 0 0 0 0 0 0 3.0700 -2.2800 0.0000 F 0 0 0 0 0 0 2.0300 2.1900 0.0000 O 0 0 0 0 0 0 3.7700 2.2700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 2 0 2 3 1 0 2 21 2 0 3 4 2 0 4 5 1 0 4 19 1 0 5 6 1 0 6 7 1 0 6 18 2 0 7 8 1 0 7 17 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 10 16 1 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 19 20 2 0 19 22 1 0 20 21 1 0 M CHG 2 1 1 23 -1 M END > (6475) ST035365 > (6475) C15H11Cl2FN2O4 > (6475) 373.167236328125 > (6475) > (6475) 81 > (6475) C > (6475) 11 > (6475) MyriaScreenII > (6475) http://myriascreen.com/ > (6475) [N+](c1cc(NC(C(Oc2c(cc(cc2)Cl)Cl)C)=O)c(cc1)F)([O-])=O > (6475) 2-(2,4-dichlorophenoxy)-N-(2-fluoro-5-nitrophenyl)propanamide > (6475) 6 > (6475) 4 > (6475) 3 > (6475) -4.64685678482056 > (6475) 4.50719976425171 > (6475) 4 > (6475) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.2100 -2.1600 0.0000 N 0 0 0 0 0 0 0.7900 -2.1600 0.0000 C 0 0 0 0 0 0 1.2900 -3.0400 0.0000 C 0 0 0 0 0 0 2.2800 -3.0400 0.0000 C 0 0 0 0 0 0 2.7800 -2.1600 0.0000 C 0 0 0 0 0 0 2.2800 -1.2700 0.0000 C 0 0 0 0 0 0 1.2900 -1.3000 0.0000 C 0 0 0 0 0 0 3.7700 -2.1900 0.0000 C 0 0 0 0 0 0 -0.7300 -1.2800 0.0000 C 0 0 0 0 0 0 -1.7500 -1.2700 0.0000 C 0 0 0 0 0 0 -2.2500 -0.4000 0.0000 C 0 0 0 0 0 0 -3.2400 -0.4200 0.0000 C 0 0 0 0 0 0 -3.7600 0.4600 0.0000 C 0 0 0 0 0 0 -3.2600 1.3000 0.0000 C 0 0 0 0 0 0 -2.2500 1.2900 0.0000 C 0 0 0 0 0 0 -1.7800 0.4400 0.0000 C 0 0 0 0 0 0 -3.7700 2.1500 0.0000 O 0 0 0 0 0 0 -3.2600 3.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 M END > (6476) ST035373 > (6476) C16H19NO > (6476) 241.332992553711 > (6476) > (6476) 81 > (6476) D > (6476) 11 > (6476) MyriaScreenII > (6476) http://myriascreen.com/ > (6476) N(c1ccc(cc1)C)CCc1ccc(cc1)OC > (6476) [2-(4-methoxyphenyl)ethyl](4-methylphenyl)amine > (6476) 2 > (6476) 4 > (6476) 2 > (6476) -4.65090847015381 > (6476) 5.00695180892944 > (6476) 1 > (6476) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 28 0 0 0 0 0 0 0 0999 V2000 1.8200 -0.4600 0.0000 C 0 0 0 0 0 0 1.1100 -1.1900 0.0000 N 0 0 0 0 0 0 0.1500 -0.9500 0.0000 O 0 0 0 0 0 0 1.3700 -2.1400 0.0000 O 0 0 0 0 0 0 2.7900 -0.7200 0.0000 C 0 0 0 0 0 0 3.5000 0.0200 0.0000 C 0 0 0 0 0 0 4.4800 -0.2000 0.0000 N 0 0 0 0 0 0 4.8100 -1.1700 0.0000 O 0 0 0 0 0 0 5.1800 0.5300 0.0000 O 0 0 0 0 0 0 3.2100 0.9300 0.0000 C 0 0 0 0 0 0 2.2600 1.2000 0.0000 C 0 0 0 0 0 0 1.5700 0.5000 0.0000 C 0 0 0 0 0 0 0.5700 0.7700 0.0000 N 0 0 0 0 0 0 -0.1800 0.0600 0.0000 N 0 0 0 0 0 0 -1.1300 0.3600 0.0000 C 0 0 0 0 0 0 -1.3700 1.3200 0.0000 C 0 0 0 0 0 0 -2.3400 1.6200 0.0000 O 0 0 0 0 0 0 -3.0600 0.8800 0.0000 C 0 0 0 0 0 0 -4.0100 1.1500 0.0000 C 0 0 0 0 0 0 -4.7300 0.4800 0.0000 C 0 0 0 0 0 0 -4.4800 -0.4800 0.0000 C 0 0 0 0 0 0 -3.5200 -0.7600 0.0000 C 0 0 0 0 0 0 -2.8200 -0.0500 0.0000 C 0 0 0 0 0 0 -5.1800 -1.1700 0.0000 Cl 0 0 0 0 0 0 -4.3100 2.1400 0.0000 Cl 0 0 0 0 0 0 -0.6500 2.0400 0.0000 C 0 0 0 0 0 0 -1.8500 -0.2900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 12 1 0 2 3 1 0 2 4 2 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 7 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 27 2 0 16 17 1 0 16 26 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 19 25 1 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 M CHG 4 2 1 3 -1 7 1 8 -1 M END > (6477) ST035459 > (6477) C15H12Cl2N4O6 > (6477) 415.189025878906 > (6477) > (6477) 81 > (6477) E > (6477) 11 > (6477) MyriaScreenII > (6477) http://myriascreen.com/ > (6477) c1([N+]([O-])=O)cc([N+]([O-])=O)ccc1NNC(C(Oc1c(cc(cc1)Cl)Cl)C)=O > (6477) 2-(2,4-dichlorophenoxy)-N-[(2,4-dinitrophenyl)amino]propanamide > (6477) 10 > (6477) 4 > (6477) 4 > (6477) -4.50526905059814 > (6477) 3.94853639602661 > (6477) 6 > (6477) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.4300 0.0500 0.0000 C 0 0 0 0 0 0 -3.1100 1.0000 0.0000 C 0 0 0 0 0 0 -2.1400 1.2000 0.0000 C 0 0 0 0 0 0 -1.4700 0.4500 0.0000 C 0 0 0 0 0 0 -1.7900 -0.5000 0.0000 C 0 0 0 0 0 0 -2.7600 -0.7000 0.0000 C 0 0 0 0 0 0 -0.4800 0.6500 0.0000 C 0 0 0 0 0 0 0.1800 -0.1000 0.0000 C 0 0 0 0 0 0 1.1600 0.0900 0.0000 N 0 0 0 0 0 0 1.8200 -0.6500 0.0000 C 0 0 0 0 0 0 2.7900 -0.4500 0.0000 C 0 0 0 0 0 0 3.1100 0.4900 0.0000 C 0 0 0 0 0 0 4.0900 0.6900 0.0000 C 0 0 0 0 0 0 4.7500 -0.0500 0.0000 C 0 0 0 0 0 0 4.4400 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.2000 0.0000 C 0 0 0 0 0 0 -4.4200 -0.1400 0.0000 O 0 0 0 0 0 0 -4.7500 -1.0900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 17 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 M END > (6478) ST035480 > (6478) C16H19NO > (6478) 241.332992553711 > (6478) > (6478) 81 > (6478) F > (6478) 11 > (6478) MyriaScreenII > (6478) http://myriascreen.com/ > (6478) c1(ccc(cc1)CCNCc1ccccc1)OC > (6478) [2-(4-methoxyphenyl)ethyl]benzylamine > (6478) 2 > (6478) 4 > (6478) 3 > (6478) -4.22269821166992 > (6478) 3.56198620796204 > (6478) 1 > (6478) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.0100 0.9800 0.0000 C 0 0 0 0 0 0 -0.8100 1.5100 0.0000 N 0 0 0 0 0 0 -0.7500 2.5300 0.0000 C 0 0 0 0 0 0 -1.5800 3.0700 0.0000 C 0 0 0 0 0 0 -1.5200 4.0700 0.0000 C 0 0 0 0 0 0 -0.6000 4.4800 0.0000 C 0 0 0 0 0 0 0.2300 3.9400 0.0000 C 0 0 0 0 0 0 0.1400 2.9600 0.0000 C 0 0 0 0 0 0 -0.5400 5.4900 0.0000 Br 0 0 0 0 0 0 -2.3400 4.6600 0.0000 Cl 0 0 0 0 0 0 -0.0700 -0.0100 0.0000 C 0 0 0 0 0 0 0.7600 -0.5900 0.0000 O 0 0 0 0 0 0 1.6800 -0.1400 0.0000 C 0 0 0 0 0 0 2.4900 -0.7000 0.0000 C 0 0 0 0 0 0 3.3900 -0.2600 0.0000 C 0 0 0 0 0 0 3.4800 0.7200 0.0000 C 0 0 0 0 0 0 2.6200 1.2900 0.0000 C 0 0 0 0 0 0 1.7300 0.8700 0.0000 C 0 0 0 0 0 0 4.3800 1.1400 0.0000 Cl 0 0 0 0 0 0 2.4200 -1.7200 0.0000 Cl 0 0 0 0 0 0 -0.9400 -0.4700 0.0000 C 0 0 0 0 0 0 0.9000 1.4200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 22 2 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 6 9 1 0 7 8 2 0 11 12 1 0 11 21 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 M END > (6479) ST035503 > (6479) C15H11BrCl3NO2 > (6479) 423.519989013672 > (6479) > (6479) 81 > (6479) G > (6479) 11 > (6479) MyriaScreenII > (6479) http://myriascreen.com/ > (6479) C(Nc1cc(Cl)c(cc1)Br)(C(Oc1c(cc(cc1)Cl)Cl)C)=O > (6479) 2-(2,4-dichlorophenoxy)-N-(4-bromo-3-chlorophenyl)propanamide > (6479) 3 > (6479) 3 > (6479) 3 > (6479) -5.2233510017395 > (6479) 6.10674524307251 > (6479) 2 > (6479) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 3.1700 -0.0500 0.0000 C 0 0 0 0 0 0 3.7600 0.7600 0.0000 S 0 0 0 0 0 0 4.7100 0.4500 0.0000 C 0 0 0 0 0 0 4.7000 -0.5600 0.0000 C 0 0 0 0 0 0 3.7500 -0.8500 0.0000 C 0 0 0 0 0 0 3.4200 -1.8000 0.0000 Cl 0 0 0 0 0 0 5.5600 -1.0600 0.0000 C 0 0 0 0 0 0 6.4500 -0.5600 0.0000 C 0 0 0 0 0 0 6.4600 0.4200 0.0000 C 0 0 0 0 0 0 5.5800 0.9400 0.0000 C 0 0 0 0 0 0 2.1600 -0.0500 0.0000 C 0 0 0 0 0 0 1.6500 0.8100 0.0000 N 0 0 0 0 0 0 0.6500 0.8100 0.0000 C 0 0 0 0 0 0 0.1400 -0.0500 0.0000 C 0 0 0 0 0 0 -0.8500 -0.0200 0.0000 C 0 0 0 0 0 0 -1.3400 0.8500 0.0000 C 0 0 0 0 0 0 -2.3300 0.8800 0.0000 C 0 0 0 0 0 0 -2.9300 1.6500 0.0000 N 0 0 0 0 0 0 -3.8600 1.3200 0.0000 C 0 0 0 0 0 0 -3.8400 0.3200 0.0000 C 0 0 0 0 0 0 -2.8900 0.0200 0.0000 S 0 0 0 0 0 0 -4.7000 -0.1900 0.0000 C 0 0 0 0 0 0 -5.5900 0.2900 0.0000 C 0 0 0 0 0 0 -5.6200 1.2800 0.0000 C 0 0 0 0 0 0 -4.7400 1.8000 0.0000 C 0 0 0 0 0 0 -6.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8200 1.7000 0.0000 C 0 0 0 0 0 0 0.1900 1.6700 0.0000 C 0 0 0 0 0 0 1.6700 -0.9200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 29 2 0 12 13 1 0 13 14 2 0 13 28 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 27 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 19 25 1 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 27 28 2 0 M END > (6480) ST035517 > (6480) C23H15ClN2OS2 > (6480) 434.969665527344 > (6480) > (6480) 81 > (6480) H > (6480) 11 > (6480) MyriaScreenII > (6480) http://myriascreen.com/ > (6480) c1(sc2ccccc2c1Cl)C(Nc1ccc(c2nc3ccc(cc3s2)C)cc1)=O > (6480) (3-chlorobenzo[b]thiophen-2-yl)-N-[4-(6-methylbenzothiazol-2-yl)phenyl]carboxa mide > (6480) 3 > (6480) 3 > (6480) 1 > (6480) -6.22400999069214 > (6480) 7.49919366836548 > (6480) 1 > (6480) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.0100 0.2400 0.0000 C 0 0 0 0 0 0 0.8700 -0.2600 0.0000 N 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2600 0.0000 C 0 0 0 0 0 0 3.4500 1.2600 0.0000 C 0 0 0 0 0 0 2.5700 1.7500 0.0000 C 0 0 0 0 0 0 1.7200 1.2400 0.0000 C 0 0 0 0 0 0 4.3300 -0.2300 0.0000 Cl 0 0 0 0 0 0 0.0100 1.2400 0.0000 O 0 0 0 0 0 0 -0.8600 -0.2600 0.0000 N 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.6100 -1.2400 0.0000 C 0 0 0 0 0 0 -1.7400 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2600 0.0000 C 0 0 0 0 0 0 -3.4800 -1.7300 0.0000 C 0 0 0 0 0 0 -4.3300 -1.2200 0.0000 C 0 0 0 0 0 0 -4.3200 -0.2200 0.0000 C 0 0 0 0 0 0 -3.4500 0.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 2 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 2 0 13 20 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (6481) L450197 > (6481) C16H15ClN2O > (6481) 286.760681152344 > (6481) > (6481) 82 > (6481) A > (6481) 2 > (6481) MyriaScreenII > (6481) http://myriascreen.com/ > (6481) C(=O)(N1Cc2c(CC1)cccc2)Nc1cc(ccc1)Cl > (6481) N-(3-chlorophenyl)-2-1,2,3,4-tetrahydroisoquinolylcarboxamide > (6481) 3 > (6481) 4 > (6481) 0 > (6481) -4.88628578186035 > (6481) 5.50525522232056 > (6481) 1 > (6481) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.0100 0.0000 N 0 0 0 0 0 0 0.0100 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.0000 0.0000 C 0 0 0 0 0 0 1.6700 0.4800 0.0000 C 0 0 0 0 0 0 2.4900 -0.0100 0.0000 C 0 0 0 0 0 0 2.4900 -0.9700 0.0000 C 0 0 0 0 0 0 1.6500 -1.4400 0.0000 C 0 0 0 0 0 0 0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 3.3100 -1.4500 0.0000 Cl 0 0 0 0 0 0 1.6700 1.4400 0.0000 Cl 0 0 0 0 0 0 0.0100 1.4500 0.0000 O 0 0 0 0 0 0 -1.6500 0.5000 0.0000 C 0 0 0 0 0 0 -2.4800 0.0200 0.0000 S 0 0 0 0 0 0 -3.3100 0.5000 0.0000 C 0 0 0 0 0 0 -3.3100 1.4500 0.0000 C 0 0 0 0 0 0 -1.6500 1.4500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 2 0 3 8 1 0 4 5 1 0 4 10 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (6482) L450332 > (6482) C10H6Cl2N2OS > (6482) 273.141906738281 > (6482) > (6482) 82 > (6482) B > (6482) 2 > (6482) MyriaScreenII > (6482) http://myriascreen.com/ > (6482) N(C(=O)c1ccc(Cl)cc1Cl)c1sccn1 > (6482) (2,4-dichlorophenyl)-N-(1,3-thiazol-2-yl)carboxamide > (6482) 3 > (6482) 4 > (6482) 1 > (6482) -3.81552386283875 > (6482) 2.76722145080566 > (6482) 1 > (6482) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.2700 0.5200 0.0000 N 0 0 0 0 0 0 1.2800 -0.4800 0.0000 C 0 0 0 0 0 0 2.1500 -0.9600 0.0000 C 0 0 0 0 0 0 2.1700 -1.9600 0.0000 C 0 0 0 0 0 0 3.0400 -2.4500 0.0000 C 0 0 0 0 0 0 3.9000 -1.9400 0.0000 C 0 0 0 0 0 0 3.8800 -0.9300 0.0000 C 0 0 0 0 0 0 3.0100 -0.4500 0.0000 C 0 0 0 0 0 0 4.7700 -2.4200 0.0000 Cl 0 0 0 0 0 0 1.3100 -2.4700 0.0000 Cl 0 0 0 0 0 0 0.4200 -0.9900 0.0000 O 0 0 0 0 0 0 2.1300 1.0400 0.0000 C 0 0 0 0 0 0 2.1100 2.0300 0.0000 C 0 0 0 0 0 0 1.2400 2.5200 0.0000 C 0 0 0 0 0 0 0.3800 2.0100 0.0000 C 0 0 0 0 0 0 0.3900 1.0100 0.0000 C 0 0 0 0 0 0 -0.4700 0.5000 0.0000 C 0 0 0 0 0 0 -1.3400 0.9900 0.0000 C 0 0 0 0 0 0 -1.3500 1.9900 0.0000 C 0 0 0 0 0 0 -0.4800 2.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 16 1 0 2 3 1 0 2 11 2 0 3 4 2 0 3 8 1 0 4 5 1 0 4 10 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (6483) L450340 > (6483) C16H13Cl2NO > (6483) 306.190765380859 > (6483) > (6483) 82 > (6483) C > (6483) 2 > (6483) MyriaScreenII > (6483) http://myriascreen.com/ > (6483) N1(CCCc2c1cccc2)C(c1ccc(Cl)cc1Cl)=O > (6483) 2,4-dichlorophenyl 1,2,3,4-tetrahydroquinolyl ketone > (6483) 2 > (6483) 4 > (6483) 1 > (6483) -4.90584754943848 > (6483) 5.20173978805542 > (6483) 1 > (6483) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.0100 1.6900 0.0000 C 0 0 0 0 0 0 0.0100 0.7200 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 1.6800 0.7200 0.0000 C 0 0 0 0 0 0 1.6800 1.6900 0.0000 C 0 0 0 0 0 0 2.5100 2.1800 0.0000 C 0 0 0 0 0 0 3.3600 1.7000 0.0000 O 0 0 0 0 0 0 0.8300 -0.7300 0.0000 C 0 0 0 0 0 0 -0.0100 -1.2000 0.0000 C 0 0 0 0 0 0 -0.0200 -2.1700 0.0000 C 0 0 0 0 0 0 0.8100 -2.6700 0.0000 C 0 0 0 0 0 0 1.6600 -2.1800 0.0000 C 0 0 0 0 0 0 1.6700 -1.2200 0.0000 C 0 0 0 0 0 0 0.8100 -3.6300 0.0000 F 0 0 0 0 0 0 -0.8400 2.1700 0.0000 C 0 0 0 0 0 0 -0.8300 3.1500 0.0000 C 0 0 0 0 0 0 -1.6700 3.6300 0.0000 C 0 0 0 0 0 0 -2.5200 3.1500 0.0000 C 0 0 0 0 0 0 -2.5100 2.1700 0.0000 C 0 0 0 0 0 0 -1.6700 1.6900 0.0000 C 0 0 0 0 0 0 -3.3600 3.6300 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (6484) L450499 > (6484) C16H12F2N2O > (6484) 286.280975341797 > (6484) > (6484) 82 > (6484) D > (6484) 2 > (6484) MyriaScreenII > (6484) http://myriascreen.com/ > (6484) c1(c(CO)cn(n1)c1ccc(cc1)F)c1ccc(cc1)F > (6484) [1,3-bis(4-fluorophenyl)pyrazol-4-yl]methan-1-ol > (6484) 3 > (6484) 4 > (6484) 2 > (6484) -4.37329006195068 > (6484) 3.99642252922058 > (6484) 1 > (6484) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.4300 1.6900 0.0000 C 0 0 0 0 0 0 0.4300 0.7200 0.0000 N 0 0 0 0 0 0 1.2700 0.2400 0.0000 N 0 0 0 0 0 0 2.1100 0.7200 0.0000 C 0 0 0 0 0 0 2.1100 1.6900 0.0000 C 0 0 0 0 0 0 2.9400 2.1800 0.0000 C 0 0 0 0 0 0 3.7800 1.7000 0.0000 O 0 0 0 0 0 0 1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 0.4100 -1.2000 0.0000 C 0 0 0 0 0 0 0.4000 -2.1700 0.0000 C 0 0 0 0 0 0 1.2400 -2.6700 0.0000 C 0 0 0 0 0 0 2.0900 -2.1900 0.0000 C 0 0 0 0 0 0 2.0900 -1.2200 0.0000 C 0 0 0 0 0 0 1.2300 -3.6400 0.0000 F 0 0 0 0 0 0 -0.4100 2.1800 0.0000 C 0 0 0 0 0 0 -0.4100 3.1500 0.0000 C 0 0 0 0 0 0 -1.2500 3.6400 0.0000 C 0 0 0 0 0 0 -2.1000 3.1500 0.0000 C 0 0 0 0 0 0 -2.0900 2.1700 0.0000 C 0 0 0 0 0 0 -1.2500 1.6900 0.0000 C 0 0 0 0 0 0 -2.9400 3.6300 0.0000 O 0 0 0 0 0 0 -3.7800 3.1500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 M END > (6485) L450502 > (6485) C17H15FN2O2 > (6485) 298.316772460938 > (6485) > (6485) 82 > (6485) E > (6485) 2 > (6485) MyriaScreenII > (6485) http://myriascreen.com/ > (6485) c1(nn(c2ccc(cc2)F)cc1CO)c1ccc(cc1)OC > (6485) [1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methan-1-ol > (6485) 4 > (6485) 4 > (6485) 2 > (6485) -4.44093179702759 > (6485) 3.87967085838318 > (6485) 2 > (6485) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.0100 1.2100 0.0000 C 0 0 0 0 0 0 0.0100 0.2400 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 2.5100 1.7000 0.0000 C 0 0 0 0 0 0 3.3600 1.2200 0.0000 O 0 0 0 0 0 0 0.8300 -1.2100 0.0000 C 0 0 0 0 0 0 -0.0100 -1.6900 0.0000 C 0 0 0 0 0 0 -0.0200 -2.6500 0.0000 C 0 0 0 0 0 0 0.8100 -3.1500 0.0000 C 0 0 0 0 0 0 1.6600 -2.6700 0.0000 C 0 0 0 0 0 0 1.6700 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8700 -3.1300 0.0000 Cl 0 0 0 0 0 0 -0.8400 1.6900 0.0000 C 0 0 0 0 0 0 -0.8300 2.6600 0.0000 C 0 0 0 0 0 0 -1.6700 3.1500 0.0000 C 0 0 0 0 0 0 -2.5200 2.6600 0.0000 C 0 0 0 0 0 0 -2.5100 1.6900 0.0000 C 0 0 0 0 0 0 -1.6700 1.2000 0.0000 C 0 0 0 0 0 0 -3.3600 3.1400 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (6486) L450510 > (6486) C16H12ClFN2O > (6486) 302.735260009766 > (6486) > (6486) 82 > (6486) F > (6486) 2 > (6486) MyriaScreenII > (6486) http://myriascreen.com/ > (6486) c1(c(CO)cn(n1)c1cccc(c1)Cl)c1ccc(cc1)F > (6486) [1-(3-chlorophenyl)-3-(4-fluorophenyl)pyrazol-4-yl]methan-1-ol > (6486) 3 > (6486) 4 > (6486) 2 > (6486) -4.59521389007568 > (6486) 4.50694227218628 > (6486) 1 > (6486) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.0100 1.6900 0.0000 C 0 0 0 0 0 0 0.0100 0.7200 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 1.6800 0.7200 0.0000 C 0 0 0 0 0 0 1.6800 1.6900 0.0000 C 0 0 0 0 0 0 2.5200 2.1800 0.0000 C 0 0 0 0 0 0 3.3600 1.7000 0.0000 O 0 0 0 0 0 0 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 -0.0100 -1.2000 0.0000 C 0 0 0 0 0 0 -0.0200 -2.1700 0.0000 C 0 0 0 0 0 0 0.8100 -2.6700 0.0000 C 0 0 0 0 0 0 1.6600 -2.1900 0.0000 C 0 0 0 0 0 0 1.6700 -1.2200 0.0000 C 0 0 0 0 0 0 0.8100 -3.6400 0.0000 F 0 0 0 0 0 0 -0.8700 -2.6500 0.0000 Cl 0 0 0 0 0 0 -0.8400 2.1800 0.0000 C 0 0 0 0 0 0 -0.8300 3.1500 0.0000 C 0 0 0 0 0 0 -1.6800 3.6400 0.0000 C 0 0 0 0 0 0 -2.5200 3.1500 0.0000 C 0 0 0 0 0 0 -2.5100 2.1700 0.0000 C 0 0 0 0 0 0 -1.6700 1.6900 0.0000 C 0 0 0 0 0 0 -3.3600 3.6300 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (6487) L450545 > (6487) C16H11ClF2N2O > (6487) 320.725738525391 > (6487) > (6487) 82 > (6487) G > (6487) 2 > (6487) MyriaScreenII > (6487) http://myriascreen.com/ > (6487) c1(nn(c2ccc(c(c2)Cl)F)cc1CO)c1ccc(cc1)F > (6487) [1-(3-chloro-4-fluorophenyl)-3-(4-fluorophenyl)pyrazol-4-yl]methan-1-ol > (6487) 3 > (6487) 4 > (6487) 2 > (6487) -4.58329963684082 > (6487) 4.43386077880859 > (6487) 1 > (6487) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.0100 1.2100 0.0000 C 0 0 0 0 0 0 0.0100 0.2400 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 2.5100 1.7000 0.0000 C 0 0 0 0 0 0 3.3600 1.2200 0.0000 O 0 0 0 0 0 0 0.8300 -1.2100 0.0000 C 0 0 0 0 0 0 -0.0100 -1.6900 0.0000 C 0 0 0 0 0 0 -0.0200 -2.6500 0.0000 C 0 0 0 0 0 0 0.8100 -3.1500 0.0000 C 0 0 0 0 0 0 1.6600 -2.6700 0.0000 C 0 0 0 0 0 0 1.6700 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8300 1.6900 0.0000 C 0 0 0 0 0 0 -0.8300 2.6600 0.0000 C 0 0 0 0 0 0 -1.6700 3.1500 0.0000 C 0 0 0 0 0 0 -2.5200 2.6600 0.0000 C 0 0 0 0 0 0 -2.5100 1.6900 0.0000 C 0 0 0 0 0 0 -1.6700 1.2000 0.0000 C 0 0 0 0 0 0 -3.3600 3.1400 0.0000 Cl 0 0 0 0 0 0 0.0100 3.1500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 14 19 1 0 15 16 1 0 15 21 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (6488) L450561 > (6488) C16H12Cl2N2O > (6488) 319.189575195313 > (6488) > (6488) 82 > (6488) H > (6488) 2 > (6488) MyriaScreenII > (6488) http://myriascreen.com/ > (6488) c1(c(CO)cn(n1)c1ccccc1)c1c(cc(cc1)Cl)Cl > (6488) [3-(2,4-dichlorophenyl)-1-phenylpyrazol-4-yl]methan-1-ol > (6488) 3 > (6488) 4 > (6488) 3 > (6488) -4.75195598602295 > (6488) 4.79211854934692 > (6488) 1 > (6488) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.4300 1.6900 0.0000 C 0 0 0 0 0 0 0.4300 0.7200 0.0000 N 0 0 0 0 0 0 1.2600 0.2400 0.0000 N 0 0 0 0 0 0 2.1000 0.7200 0.0000 C 0 0 0 0 0 0 2.1000 1.6900 0.0000 C 0 0 0 0 0 0 2.9400 2.1800 0.0000 C 0 0 0 0 0 0 3.7800 1.7000 0.0000 O 0 0 0 0 0 0 1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 0.4100 -1.2000 0.0000 C 0 0 0 0 0 0 0.4000 -2.1700 0.0000 C 0 0 0 0 0 0 1.2300 -2.6700 0.0000 C 0 0 0 0 0 0 2.0800 -2.1900 0.0000 C 0 0 0 0 0 0 2.0900 -1.2200 0.0000 C 0 0 0 0 0 0 1.2300 -3.6400 0.0000 F 0 0 0 0 0 0 -0.4200 2.1800 0.0000 C 0 0 0 0 0 0 -0.4100 3.1500 0.0000 C 0 0 0 0 0 0 -1.2600 3.6400 0.0000 C 0 0 0 0 0 0 -2.1000 3.1500 0.0000 C 0 0 0 0 0 0 -2.1000 2.1700 0.0000 C 0 0 0 0 0 0 -1.2500 1.6900 0.0000 C 0 0 0 0 0 0 -2.9400 3.6300 0.0000 S 0 0 0 0 0 0 -3.7800 3.1500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 M END > (6489) L450588 > (6489) C17H15FN2OS > (6489) 314.383392333984 > (6489) > (6489) 82 > (6489) A > (6489) 3 > (6489) MyriaScreenII > (6489) http://myriascreen.com/ > (6489) c1(nn(c2ccc(cc2)F)cc1CO)c1ccc(cc1)SC > (6489) [1-(4-fluorophenyl)-3-(4-methylthiophenyl)pyrazol-4-yl]methan-1-ol > (6489) 3 > (6489) 4 > (6489) 2 > (6489) -4.81787633895874 > (6489) 4.86209678649902 > (6489) 1 > (6489) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.4100 1.6900 0.0000 C 0 0 0 0 0 0 -0.4100 0.7200 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 N 0 0 0 0 0 0 1.2600 0.7200 0.0000 C 0 0 0 0 0 0 1.2600 1.6900 0.0000 C 0 0 0 0 0 0 2.0900 2.1800 0.0000 C 0 0 0 0 0 0 2.9400 1.7000 0.0000 O 0 0 0 0 0 0 0.4100 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2000 0.0000 C 0 0 0 0 0 0 -0.4400 -2.1700 0.0000 C 0 0 0 0 0 0 0.3900 -2.6600 0.0000 C 0 0 0 0 0 0 1.2400 -2.1800 0.0000 C 0 0 0 0 0 0 1.2500 -1.2200 0.0000 C 0 0 0 0 0 0 2.0800 -2.6700 0.0000 Cl 0 0 0 0 0 0 0.3900 -3.6300 0.0000 F 0 0 0 0 0 0 -1.2600 2.1800 0.0000 C 0 0 0 0 0 0 -1.2500 3.1500 0.0000 C 0 0 0 0 0 0 -2.0900 3.6300 0.0000 N 0 0 0 0 0 0 -2.9400 3.1500 0.0000 C 0 0 0 0 0 0 -2.9300 2.1700 0.0000 C 0 0 0 0 0 0 -2.0900 1.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 15 1 0 12 13 2 0 12 14 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (6490) L450715 > (6490) C15H11ClFN3O > (6490) 303.723052978516 > (6490) > (6490) 82 > (6490) B > (6490) 3 > (6490) MyriaScreenII > (6490) http://myriascreen.com/ > (6490) c1(nn(c2cc(c(cc2)F)Cl)cc1CO)c1cnccc1 > (6490) [1-(3-chloro-4-fluorophenyl)-3-(3-pyridyl)pyrazol-4-yl]methan-1-ol > (6490) 4 > (6490) 4 > (6490) 3 > (6490) -4.02987289428711 > (6490) 2.64998340606689 > (6490) 1 > (6490) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.4300 1.7000 0.0000 C 0 0 0 0 0 0 0.4300 0.7200 0.0000 N 0 0 0 0 0 0 1.2700 0.2400 0.0000 N 0 0 0 0 0 0 2.1100 0.7200 0.0000 C 0 0 0 0 0 0 2.1100 1.7000 0.0000 C 0 0 0 0 0 0 2.9500 2.1900 0.0000 C 0 0 0 0 0 0 3.8000 1.7100 0.0000 O 0 0 0 0 0 0 1.2700 -0.7300 0.0000 C 0 0 0 0 0 0 0.4100 -1.2100 0.0000 C 0 0 0 0 0 0 0.4100 -2.1800 0.0000 C 0 0 0 0 0 0 1.2400 -2.6700 0.0000 C 0 0 0 0 0 0 2.0900 -2.1900 0.0000 C 0 0 0 0 0 0 2.1000 -1.2200 0.0000 C 0 0 0 0 0 0 2.9300 -2.6800 0.0000 Cl 0 0 0 0 0 0 1.2400 -3.6500 0.0000 F 0 0 0 0 0 0 -0.4100 2.1800 0.0000 C 0 0 0 0 0 0 -0.4100 3.1600 0.0000 C 0 0 0 0 0 0 -1.2500 3.6500 0.0000 C 0 0 0 0 0 0 -2.1000 3.1600 0.0000 C 0 0 0 0 0 0 -2.0900 2.1800 0.0000 C 0 0 0 0 0 0 -1.2500 1.7000 0.0000 C 0 0 0 0 0 0 -2.9400 1.6800 0.0000 O 0 0 0 0 0 0 -3.7900 2.1700 0.0000 C 0 0 0 0 0 0 -3.8000 3.1500 0.0000 C 0 0 0 0 0 0 -2.9500 3.6400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 15 1 0 12 13 2 0 12 14 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 25 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (6491) L450723 > (6491) C18H14ClFN2O3 > (6491) 360.771942138672 > (6491) > (6491) 82 > (6491) C > (6491) 3 > (6491) MyriaScreenII > (6491) http://myriascreen.com/ > (6491) c1(c2ccc3c(c2)OCCO3)c(cn(n1)c1ccc(F)c(Cl)c1)CO > (6491) [3-(2H,3H-benzo[e]1,4-dioxan-6-yl)-1-(3-chloro-4-fluorophenyl)pyrazol-4-yl]met han-1-ol > (6491) 5 > (6491) 4 > (6491) 3 > (6491) -4.69050216674805 > (6491) 4.21713876724243 > (6491) 3 > (6491) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1100 1.4600 0.0000 N 0 0 0 0 0 0 -2.1100 0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 0.0100 0.0000 N 0 0 0 0 0 0 -0.4300 0.4900 0.0000 C 0 0 0 0 0 0 -0.4300 1.4600 0.0000 N 0 0 0 0 0 0 0.4100 0.0000 0.0000 S 0 0 0 0 0 0 1.2500 0.4900 0.0000 C 0 0 0 0 0 0 2.1000 0.0100 0.0000 C 0 0 0 0 0 0 2.9400 0.5000 0.0000 C 0 0 0 0 0 0 3.7800 0.0200 0.0000 C 0 0 0 0 0 0 3.7900 -0.9500 0.0000 C 0 0 0 0 0 0 4.6300 -1.4300 0.0000 C 0 0 0 0 0 0 5.4700 -0.9400 0.0000 C 0 0 0 0 0 0 5.4600 0.0400 0.0000 C 0 0 0 0 0 0 4.6100 0.5200 0.0000 C 0 0 0 0 0 0 -1.2700 -0.9600 0.0000 N 0 0 0 0 0 0 -2.9500 0.0000 0.0000 C 0 0 0 0 0 0 -3.7900 0.4900 0.0000 C 0 0 0 0 0 0 -4.6300 0.0000 0.0000 C 0 0 0 0 0 0 -4.6300 -0.9700 0.0000 C 0 0 0 0 0 0 -3.7800 -1.4600 0.0000 C 0 0 0 0 0 0 -2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 -5.4700 -1.4600 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 16 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (6492) L463876 > (6492) C17H15ClN4S > (6492) 342.851745605469 > (6492) > (6492) 82 > (6492) D > (6492) 3 > (6492) MyriaScreenII > (6492) http://myriascreen.com/ > (6492) n1c(c2ccc(Cl)cc2)n(N)c(SC\C=C\c2ccccc2)n1 > (6492) 3-((2E)-3-phenylprop-2-enylthio)-5-(4-chlorophenyl)-1,2,4-triazole-4-ylamine > (6492) 4 > (6492) 4 > (6492) 3 > (6492) -5.23073863983154 > (6492) 5.99063014984131 > (6492) 0 > (6492) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.5200 1.4600 0.0000 N 0 0 0 0 0 0 -2.5200 0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 0.0100 0.0000 N 0 0 0 0 0 0 -0.8500 0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 1.4600 0.0000 N 0 0 0 0 0 0 -0.0100 0.0000 0.0000 S 0 0 0 0 0 0 0.8300 0.4900 0.0000 C 0 0 0 0 0 0 1.6800 0.0100 0.0000 C 0 0 0 0 0 0 2.5100 0.5000 0.0000 C 0 0 0 0 0 0 3.3600 0.0200 0.0000 C 0 0 0 0 0 0 3.3600 -0.9500 0.0000 C 0 0 0 0 0 0 4.2000 -1.4300 0.0000 C 0 0 0 0 0 0 5.0400 -0.9400 0.0000 C 0 0 0 0 0 0 5.0300 0.0400 0.0000 C 0 0 0 0 0 0 4.1900 0.5200 0.0000 C 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 N 0 0 0 0 0 0 -3.3600 0.0000 0.0000 C 0 0 0 0 0 0 -4.2000 0.4800 0.0000 C 0 0 0 0 0 0 -5.0400 0.0000 0.0000 C 0 0 0 0 0 0 -5.0400 -0.9700 0.0000 C 0 0 0 0 0 0 -4.2000 -1.4600 0.0000 N 0 0 0 0 0 0 -3.3600 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 16 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (6493) L464031 > (6493) C16H15N5S > (6493) 309.394805908203 > (6493) > (6493) 82 > (6493) E > (6493) 3 > (6493) MyriaScreenII > (6493) http://myriascreen.com/ > (6493) n1c(c2cnccc2)n(N)c(SC\C=C\c2ccccc2)n1 > (6493) 3-((2E)-3-phenylprop-2-enylthio)-5-(3-pyridyl)-1,2,4-triazole-4-ylamine > (6493) 5 > (6493) 4 > (6493) 4 > (6493) -4.46338796615601 > (6493) 3.72072625160217 > (6493) 0 > (6493) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 2.9600 0.7500 0.0000 C 0 0 0 0 0 0 2.9600 -0.2300 0.0000 C 0 0 0 0 0 0 3.8100 -0.7100 0.0000 C 0 0 0 0 0 0 4.6500 -0.2200 0.0000 C 0 0 0 0 0 0 4.6400 0.7600 0.0000 C 0 0 0 0 0 0 3.8000 1.2400 0.0000 C 0 0 0 0 0 0 5.4800 1.2600 0.0000 F 0 0 0 0 0 0 2.1100 1.2300 0.0000 C 0 0 0 0 0 0 1.2700 0.7300 0.0000 S 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 0.7400 0.0000 N 0 0 0 0 0 0 -1.2600 1.2200 0.0000 C 0 0 0 0 0 0 -1.2600 2.2000 0.0000 N 0 0 0 0 0 0 0.4200 2.2000 0.0000 N 0 0 0 0 0 0 -2.1000 0.7300 0.0000 C 0 0 0 0 0 0 -2.9500 1.2200 0.0000 C 0 0 0 0 0 0 -3.7900 0.7300 0.0000 C 0 0 0 0 0 0 -3.7900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 -0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 -1.7100 0.0000 O 0 0 0 0 0 0 -3.7800 -2.2000 0.0000 C 0 0 0 0 0 0 -4.6400 -0.7300 0.0000 O 0 0 0 0 0 0 -5.4800 -0.2500 0.0000 C 0 0 0 0 0 0 -4.6400 1.2200 0.0000 O 0 0 0 0 0 0 -4.6500 2.2000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2400 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 8 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 11 27 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 25 1 0 18 19 1 0 18 23 1 0 19 20 2 0 19 21 1 0 21 22 1 0 23 24 1 0 25 26 1 0 M END > (6494) L464341 > (6494) C18H19FN4O3S > (6494) 390.438415527344 > (6494) > (6494) 82 > (6494) F > (6494) 3 > (6494) MyriaScreenII > (6494) http://myriascreen.com/ > (6494) c1(cccc(F)c1)CSc1n(c(nn1)c1cc(c(c(c1)OC)OC)OC)N > (6494) 3-[(3-fluorophenyl)methylthio]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-4-yla mine > (6494) 7 > (6494) 4 > (6494) 5 > (6494) -4.82116079330444 > (6494) 4.27751302719116 > (6494) 3 > (6494) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 2.1000 0.5000 0.0000 C 0 0 0 0 0 0 2.1000 -0.4700 0.0000 C 0 0 0 0 0 0 2.9400 -0.9500 0.0000 C 0 0 0 0 0 0 3.7800 -0.4600 0.0000 C 0 0 0 0 0 0 3.7700 0.5100 0.0000 C 0 0 0 0 0 0 2.9300 0.9900 0.0000 C 0 0 0 0 0 0 4.6300 -0.9400 0.0000 F 0 0 0 0 0 0 1.2500 0.9800 0.0000 C 0 0 0 0 0 0 0.4100 0.4800 0.0000 S 0 0 0 0 0 0 -0.4300 0.9700 0.0000 C 0 0 0 0 0 0 -1.2700 0.4900 0.0000 N 0 0 0 0 0 0 -2.1000 0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 1.9400 0.0000 N 0 0 0 0 0 0 -0.4300 1.9400 0.0000 N 0 0 0 0 0 0 -2.9400 0.4800 0.0000 C 0 0 0 0 0 0 -3.7900 0.9700 0.0000 C 0 0 0 0 0 0 -4.6300 0.4800 0.0000 C 0 0 0 0 0 0 -4.6200 -0.4900 0.0000 C 0 0 0 0 0 0 -3.7800 -0.9700 0.0000 C 0 0 0 0 0 0 -2.9400 -0.4800 0.0000 C 0 0 0 0 0 0 -3.7700 -1.9400 0.0000 Cl 0 0 0 0 0 0 -1.2800 -0.4800 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 8 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 11 22 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 M END > (6495) L464716 > (6495) C15H12ClFN4S > (6495) 334.804351806641 > (6495) > (6495) 82 > (6495) G > (6495) 3 > (6495) MyriaScreenII > (6495) http://myriascreen.com/ > (6495) c1(ccc(cc1)F)CSc1n(c(c2cccc(c2)Cl)nn1)N > (6495) 5-(3-chlorophenyl)-3-[(4-fluorophenyl)methylthio]-1,2,4-triazole-4-ylamine > (6495) 4 > (6495) 4 > (6495) 3 > (6495) -4.83998870849609 > (6495) 5.15338945388794 > (6495) 0 > (6495) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 2.9400 0.0000 0.0000 C 0 0 0 0 0 0 2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 3.7800 -1.4500 0.0000 C 0 0 0 0 0 0 4.6200 -0.9600 0.0000 C 0 0 0 0 0 0 4.6100 0.0200 0.0000 C 0 0 0 0 0 0 3.7700 0.5000 0.0000 C 0 0 0 0 0 0 3.7600 1.4700 0.0000 F 0 0 0 0 0 0 2.0900 0.4800 0.0000 C 0 0 0 0 0 0 1.2600 -0.0100 0.0000 S 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 N 0 0 0 0 0 0 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 1.4500 0.0000 N 0 0 0 0 0 0 0.4200 1.4500 0.0000 N 0 0 0 0 0 0 -2.1000 -0.0100 0.0000 C 0 0 0 0 0 0 -2.9400 0.4800 0.0000 C 0 0 0 0 0 0 -3.7800 -0.0100 0.0000 C 0 0 0 0 0 0 -3.7800 -0.9800 0.0000 C 0 0 0 0 0 0 -2.9300 -1.4700 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9800 0.0000 C 0 0 0 0 0 0 -4.6200 0.4700 0.0000 Cl 0 0 0 0 0 0 -0.4300 -0.9700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 8 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 11 22 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 M END > (6496) L465216 > (6496) C15H12ClFN4S > (6496) 334.804351806641 > (6496) > (6496) 82 > (6496) H > (6496) 3 > (6496) MyriaScreenII > (6496) http://myriascreen.com/ > (6496) c1(c(cccc1)F)CSc1n(c(c2cc(ccc2)Cl)nn1)N > (6496) 5-(3-chlorophenyl)-3-[(2-fluorophenyl)methylthio]-1,2,4-triazole-4-ylamine > (6496) 4 > (6496) 4 > (6496) 4 > (6496) -4.85470724105835 > (6496) 5.20632648468018 > (6496) 0 > (6496) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -0.8500 2.1900 0.0000 N 0 0 0 0 0 0 -0.8500 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 0.7300 0.0000 N 0 0 0 0 0 0 0.8400 1.2100 0.0000 C 0 0 0 0 0 0 0.8400 2.1900 0.0000 N 0 0 0 0 0 0 1.6800 0.7200 0.0000 S 0 0 0 0 0 0 2.5300 1.2200 0.0000 C 0 0 0 0 0 0 3.3800 0.7400 0.0000 C 0 0 0 0 0 0 3.3800 -0.2400 0.0000 C 0 0 0 0 0 0 4.2300 -0.7200 0.0000 C 0 0 0 0 0 0 5.0700 -0.2300 0.0000 C 0 0 0 0 0 0 5.0600 0.7600 0.0000 C 0 0 0 0 0 0 4.2100 1.2300 0.0000 C 0 0 0 0 0 0 4.2000 2.2100 0.0000 F 0 0 0 0 0 0 -0.0100 -0.2500 0.0000 N 0 0 0 0 0 0 -1.6900 0.7200 0.0000 C 0 0 0 0 0 0 -2.5300 1.2100 0.0000 C 0 0 0 0 0 0 -3.3800 0.7200 0.0000 C 0 0 0 0 0 0 -3.3800 -0.2500 0.0000 C 0 0 0 0 0 0 -2.5300 -0.7400 0.0000 C 0 0 0 0 0 0 -1.6900 -0.2500 0.0000 C 0 0 0 0 0 0 -2.5200 -1.7200 0.0000 O 0 0 0 0 0 0 -3.3600 -2.2100 0.0000 C 0 0 0 0 0 0 -4.2200 -0.7400 0.0000 O 0 0 0 0 0 0 -5.0700 -0.2600 0.0000 C 0 0 0 0 0 0 -4.2200 1.2100 0.0000 O 0 0 0 0 0 0 -4.2300 2.1900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 15 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 18 26 1 0 19 20 1 0 19 24 1 0 20 21 2 0 20 22 1 0 22 23 1 0 24 25 1 0 26 27 1 0 M END > (6497) L465585 > (6497) C18H19FN4O3S > (6497) 390.438415527344 > (6497) > (6497) 82 > (6497) A > (6497) 4 > (6497) MyriaScreenII > (6497) http://myriascreen.com/ > (6497) n1nc(n(N)c1c1cc(OC)c(OC)c(OC)c1)SCc1ccccc1F > (6497) 3-[(2-fluorophenyl)methylthio]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-4-yla mine > (6497) 7 > (6497) 4 > (6497) 5 > (6497) -4.83318948745728 > (6497) 4.32003164291382 > (6497) 3 > (6497) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.2600 1.4500 0.0000 N 0 0 0 0 0 0 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 N 0 0 0 0 0 0 0.4100 0.4800 0.0000 C 0 0 0 0 0 0 0.4100 1.4500 0.0000 N 0 0 0 0 0 0 1.2600 -0.0100 0.0000 S 0 0 0 0 0 0 2.1000 0.4800 0.0000 C 0 0 0 0 0 0 2.9400 0.0000 0.0000 C 0 0 0 0 0 0 2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 3.7900 -1.4500 0.0000 C 0 0 0 0 0 0 4.6300 -0.9500 0.0000 C 0 0 0 0 0 0 4.6200 0.0200 0.0000 C 0 0 0 0 0 0 3.7700 0.5000 0.0000 C 0 0 0 0 0 0 3.7600 1.4700 0.0000 F 0 0 0 0 0 0 2.1000 -1.4600 0.0000 F 0 0 0 0 0 0 -0.4300 -0.9700 0.0000 N 0 0 0 0 0 0 -2.1100 -0.0100 0.0000 C 0 0 0 0 0 0 -2.9500 0.4800 0.0000 C 0 0 0 0 0 0 -3.7900 -0.0100 0.0000 C 0 0 0 0 0 0 -3.7900 -0.9800 0.0000 C 0 0 0 0 0 0 -2.9400 -1.4700 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9800 0.0000 C 0 0 0 0 0 0 -4.6300 -1.4700 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 16 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (6498) L465801 > (6498) C15H11ClF2N4S > (6498) 352.794799804688 > (6498) > (6498) 82 > (6498) B > (6498) 4 > (6498) MyriaScreenII > (6498) http://myriascreen.com/ > (6498) n1c(c2ccc(cc2)Cl)n(N)c(SCc2c(cccc2F)F)n1 > (6498) 3-[(2,6-difluorophenyl)methylthio]-5-(4-chlorophenyl)-1,2,4-triazole-4-ylamine > (6498) 4 > (6498) 4 > (6498) 2 > (6498) -4.84718751907349 > (6498) 5.1367244720459 > (6498) 0 > (6498) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.6900 1.4600 0.0000 N 0 0 0 0 0 0 -1.6900 0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 0.0100 0.0000 N 0 0 0 0 0 0 -0.0100 0.4900 0.0000 C 0 0 0 0 0 0 -0.0100 1.4600 0.0000 N 0 0 0 0 0 0 0.8300 0.0000 0.0000 S 0 0 0 0 0 0 1.6700 0.4900 0.0000 C 0 0 0 0 0 0 2.5200 0.0100 0.0000 C 0 0 0 0 0 0 2.5200 -0.9600 0.0000 C 0 0 0 0 0 0 3.3600 -1.4400 0.0000 C 0 0 0 0 0 0 4.2000 -0.9400 0.0000 C 0 0 0 0 0 0 4.1900 0.0300 0.0000 C 0 0 0 0 0 0 3.3500 0.5100 0.0000 C 0 0 0 0 0 0 5.0500 -1.4200 0.0000 F 0 0 0 0 0 0 -0.8600 -0.9600 0.0000 N 0 0 0 0 0 0 -2.5300 0.0000 0.0000 C 0 0 0 0 0 0 -3.3700 0.4900 0.0000 C 0 0 0 0 0 0 -4.2100 0.0000 0.0000 C 0 0 0 0 0 0 -4.2100 -0.9700 0.0000 C 0 0 0 0 0 0 -3.3600 -1.4600 0.0000 C 0 0 0 0 0 0 -2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 -5.0500 -1.4600 0.0000 Cl 0 0 0 0 0 0 -3.3700 1.4600 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 15 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 2 0 16 21 1 0 17 18 1 0 17 23 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (6499) L466034 > (6499) C15H11Cl2FN4S > (6499) 369.249114990234 > (6499) > (6499) 82 > (6499) C > (6499) 4 > (6499) MyriaScreenII > (6499) http://myriascreen.com/ > (6499) n1c(c2ccc(cc2Cl)Cl)n(N)c(SCc2ccc(cc2)F)n1 > (6499) 5-(2,4-dichlorophenyl)-3-[(4-fluorophenyl)methylthio]-1,2,4-triazole-4-ylamine > (6499) 4 > (6499) 4 > (6499) 3 > (6499) -5.06399631500244 > (6499) 5.62630653381348 > (6499) 0 > (6499) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.6800 1.9400 0.0000 N 0 0 0 0 0 0 -1.6800 0.9600 0.0000 C 0 0 0 0 0 0 -0.8400 0.4800 0.0000 N 0 0 0 0 0 0 -0.0100 0.9600 0.0000 C 0 0 0 0 0 0 -0.0100 1.9400 0.0000 N 0 0 0 0 0 0 0.8400 0.4800 0.0000 S 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 2.5200 0.4900 0.0000 C 0 0 0 0 0 0 2.5200 -0.4800 0.0000 C 0 0 0 0 0 0 3.3700 -0.9600 0.0000 C 0 0 0 0 0 0 4.2100 -0.4700 0.0000 C 0 0 0 0 0 0 4.2000 0.5100 0.0000 C 0 0 0 0 0 0 3.3500 0.9800 0.0000 C 0 0 0 0 0 0 3.3400 1.9600 0.0000 F 0 0 0 0 0 0 1.6800 -0.9700 0.0000 F 0 0 0 0 0 0 -0.8500 -0.4900 0.0000 N 0 0 0 0 0 0 -2.5200 0.4800 0.0000 C 0 0 0 0 0 0 -3.3700 0.9600 0.0000 C 0 0 0 0 0 0 -4.2100 0.4800 0.0000 C 0 0 0 0 0 0 -4.2100 -0.5000 0.0000 C 0 0 0 0 0 0 -3.3600 -0.9800 0.0000 C 0 0 0 0 0 0 -2.5200 -0.4900 0.0000 C 0 0 0 0 0 0 -3.3500 -1.9600 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 16 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 M END > (6500) L466042 > (6500) C15H11ClF2N4S > (6500) 352.794799804688 > (6500) > (6500) 82 > (6500) D > (6500) 4 > (6500) MyriaScreenII > (6500) http://myriascreen.com/ > (6500) n1c(c2cc(ccc2)Cl)n(N)c(SCc2c(cccc2F)F)n1 > (6500) 3-[(2,6-difluorophenyl)methylthio]-5-(3-chlorophenyl)-1,2,4-triazole-4-ylamine > (6500) 4 > (6500) 4 > (6500) 3 > (6500) -4.84799861907959 > (6500) 5.13448476791382 > (6500) 0 > (6500) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.6200 1.8700 0.0000 N 0 0 0 0 0 0 -1.6200 0.9300 0.0000 C 0 0 0 0 0 0 -0.8100 0.4600 0.0000 N 0 0 0 0 0 0 0.0000 0.9300 0.0000 C 0 0 0 0 0 0 0.0000 1.8700 0.0000 N 0 0 0 0 0 0 0.8100 0.4600 0.0000 S 0 0 0 0 0 0 1.6200 0.9300 0.0000 C 0 0 0 0 0 0 2.4400 0.4700 0.0000 C 0 0 0 0 0 0 2.4400 -0.4700 0.0000 O 0 0 0 0 0 0 3.2400 0.9500 0.0000 C 0 0 0 0 0 0 4.0600 0.4900 0.0000 C 0 0 0 0 0 0 3.2300 1.8900 0.0000 C 0 0 0 0 0 0 3.2300 0.0100 0.0000 C 0 0 0 0 0 0 -0.8100 -0.4800 0.0000 C 0 0 0 0 0 0 -0.0100 -0.9500 0.0000 C 0 0 0 0 0 0 -0.0100 -1.8900 0.0000 C 0 0 0 0 0 0 -2.4400 0.4600 0.0000 C 0 0 0 0 0 0 -3.2500 0.9300 0.0000 C 0 0 0 0 0 0 -4.0600 -0.4800 0.0000 C 0 0 0 0 0 0 -3.2400 -0.9500 0.0000 C 0 0 0 0 0 0 -2.4300 -0.4800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 14 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (6501) L466115 > (6501) C15H19N3O2S > (6501) 305.40087890625 > (6501) > (6501) 82 > (6501) E > (6501) 4 > (6501) MyriaScreenII > (6501) http://myriascreen.com/ > (6501) n1c(c2occc2)n(CC=C)c(SCC(=O)C(C)(C)C)n1 > (6501) 1-(5-(2-furyl)-4-prop-2-enyl(1,2,4-triazol-3-ylthio))-3,3-dimethylbutan-2-one > (6501) 5 > (6501) 4 > (6501) 6 > (6501) -4.48054647445679 > (6501) 3.60004663467407 > (6501) 2 > (6501) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.1000 1.4600 0.0000 N 0 0 0 0 0 0 -2.1000 0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 0.0100 0.0000 N 0 0 0 0 0 0 -0.4300 0.4900 0.0000 C 0 0 0 0 0 0 -0.4300 1.4600 0.0000 N 0 0 0 0 0 0 0.4100 0.0000 0.0000 S 0 0 0 0 0 0 1.2500 0.4900 0.0000 C 0 0 0 0 0 0 2.0900 0.0100 0.0000 C 0 0 0 0 0 0 2.1000 -0.9600 0.0000 C 0 0 0 0 0 0 2.9400 -1.4400 0.0000 C 0 0 0 0 0 0 3.7800 -0.9400 0.0000 C 0 0 0 0 0 0 3.7700 0.0300 0.0000 C 0 0 0 0 0 0 2.9200 0.5100 0.0000 C 0 0 0 0 0 0 4.6200 -1.4200 0.0000 F 0 0 0 0 0 0 -1.2600 -0.9600 0.0000 N 0 0 0 0 0 0 -2.9400 0.0000 0.0000 C 0 0 0 0 0 0 -3.7800 0.4800 0.0000 C 0 0 0 0 0 0 -4.6200 0.0000 0.0000 C 0 0 0 0 0 0 -4.6200 -0.9700 0.0000 N 0 0 0 0 0 0 -3.7700 -1.4600 0.0000 C 0 0 0 0 0 0 -2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 15 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (6502) L466301 > (6502) C14H12FN5S > (6502) 301.347381591797 > (6502) > (6502) 82 > (6502) F > (6502) 4 > (6502) MyriaScreenII > (6502) http://myriascreen.com/ > (6502) n1nc(SCc2ccc(cc2)F)n(N)c1c1ccncc1 > (6502) 3-[(4-fluorophenyl)methylthio]-5-(4-pyridyl)-1,2,4-triazole-4-ylamine > (6502) 5 > (6502) 4 > (6502) 2 > (6502) -4.05318832397461 > (6502) 2.82112622261047 > (6502) 0 > (6502) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.2600 1.4500 0.0000 N 0 0 0 0 0 0 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 N 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 1.4500 0.0000 N 0 0 0 0 0 0 1.2600 -0.0100 0.0000 S 0 0 0 0 0 0 2.1000 0.4800 0.0000 C 0 0 0 0 0 0 2.9400 0.0000 0.0000 C 0 0 0 0 0 0 2.9500 -0.9700 0.0000 C 0 0 0 0 0 0 3.7900 -1.4500 0.0000 C 0 0 0 0 0 0 4.6300 -0.9600 0.0000 C 0 0 0 0 0 0 4.6200 0.0200 0.0000 C 0 0 0 0 0 0 3.7800 0.5000 0.0000 C 0 0 0 0 0 0 3.7700 1.4700 0.0000 F 0 0 0 0 0 0 2.1100 -1.4600 0.0000 F 0 0 0 0 0 0 -0.4300 -0.9800 0.0000 N 0 0 0 0 0 0 -2.1100 -0.0100 0.0000 C 0 0 0 0 0 0 -2.9500 0.4800 0.0000 C 0 0 0 0 0 0 -3.7900 -0.0100 0.0000 C 0 0 0 0 0 0 -3.7900 -0.9800 0.0000 C 0 0 0 0 0 0 -2.9400 -1.4700 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9800 0.0000 C 0 0 0 0 0 0 -4.6300 -1.4700 0.0000 Cl 0 0 0 0 0 0 -2.9500 1.4500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 16 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 24 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (6503) L466689 > (6503) C15H10Cl2F2N4S > (6503) 387.239562988281 > (6503) > (6503) 82 > (6503) G > (6503) 4 > (6503) MyriaScreenII > (6503) http://myriascreen.com/ > (6503) n1nc(SCc2c(cccc2F)F)n(c1c1ccc(cc1Cl)Cl)N > (6503) 5-(2,4-dichlorophenyl)-3-[(2,6-difluorophenyl)methylthio]-1,2,4-triazole-4-yla mine > (6503) 4 > (6503) 4 > (6503) 3 > (6503) -5.07200479507446 > (6503) 5.60740041732788 > (6503) 0 > (6503) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -0.4200 2.1900 0.0000 N 0 0 0 0 0 0 -0.4200 1.2200 0.0000 C 0 0 0 0 0 0 0.4200 0.7400 0.0000 N 0 0 0 0 0 0 1.2600 1.2200 0.0000 C 0 0 0 0 0 0 1.2600 2.1900 0.0000 N 0 0 0 0 0 0 2.1000 0.7300 0.0000 S 0 0 0 0 0 0 2.9400 1.2200 0.0000 C 0 0 0 0 0 0 3.7800 0.7400 0.0000 C 0 0 0 0 0 0 3.7900 -0.2300 0.0000 O 0 0 0 0 0 0 4.6200 1.2300 0.0000 N 0 0 0 0 0 0 0.4100 -0.2400 0.0000 N 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 1.2200 0.0000 C 0 0 0 0 0 0 -2.9400 0.7300 0.0000 C 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 -0.7300 0.0000 C 0 0 0 0 0 0 -1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0800 -1.7000 0.0000 O 0 0 0 0 0 0 -2.9200 -2.1900 0.0000 C 0 0 0 0 0 0 -3.7800 -0.7300 0.0000 O 0 0 0 0 0 0 -4.6200 -0.2500 0.0000 C 0 0 0 0 0 0 -3.7800 1.2100 0.0000 O 0 0 0 0 0 0 -3.7900 2.1900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 22 1 0 15 16 1 0 15 20 1 0 16 17 2 0 16 18 1 0 18 19 1 0 20 21 1 0 22 23 1 0 M END > (6504) L467197 > (6504) C13H17N5O4S > (6504) 339.375274658203 > (6504) > (6504) 82 > (6504) H > (6504) 4 > (6504) MyriaScreenII > (6504) http://myriascreen.com/ > (6504) n1c(c2cc(c(c(c2)OC)OC)OC)n(N)c(SCC(=O)N)n1 > (6504) 2-[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-ylthio]acetamide > (6504) 9 > (6504) 4 > (6504) 5 > (6504) -3.3416428565979 > (6504) 0.833675146102905 > (6504) 4 > (6504) 4 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -1.6900 2.2000 0.0000 N 0 0 0 0 0 0 -1.6900 1.2200 0.0000 C 0 0 0 0 0 0 -0.8500 0.7400 0.0000 N 0 0 0 0 0 0 -0.0100 1.2200 0.0000 C 0 0 0 0 0 0 -0.0100 2.2000 0.0000 N 0 0 0 0 0 0 0.8400 0.7300 0.0000 S 0 0 0 0 0 0 1.6800 1.2200 0.0000 C 0 0 0 0 0 0 2.5300 0.7400 0.0000 C 0 0 0 0 0 0 3.3700 1.2400 0.0000 C 0 0 0 0 0 0 4.2200 0.7600 0.0000 C 0 0 0 0 0 0 4.2300 -0.2200 0.0000 C 0 0 0 0 0 0 5.0800 -0.7000 0.0000 C 0 0 0 0 0 0 5.9200 -0.2000 0.0000 C 0 0 0 0 0 0 5.9100 0.7800 0.0000 C 0 0 0 0 0 0 5.0600 1.2600 0.0000 C 0 0 0 0 0 0 -0.8600 -0.2400 0.0000 N 0 0 0 0 0 0 -2.5400 0.7300 0.0000 C 0 0 0 0 0 0 -3.3800 1.2200 0.0000 C 0 0 0 0 0 0 -4.2300 0.7300 0.0000 C 0 0 0 0 0 0 -4.2300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.3800 -0.7400 0.0000 C 0 0 0 0 0 0 -2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3700 -1.7100 0.0000 O 0 0 0 0 0 0 -2.5200 -2.2000 0.0000 C 0 0 0 0 0 0 -5.0700 -0.7400 0.0000 O 0 0 0 0 0 0 -5.9200 -0.2500 0.0000 C 0 0 0 0 0 0 -5.0700 1.2200 0.0000 O 0 0 0 0 0 0 -5.0800 2.2000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 16 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 19 27 1 0 20 21 1 0 20 25 1 0 21 22 2 0 21 23 1 0 23 24 1 0 25 26 1 0 27 28 1 0 M END > (6505) L467987 > (6505) C20H22N4O3S > (6505) 398.48583984375 > (6505) > (6505) 82 > (6505) A > (6505) 5 > (6505) MyriaScreenII > (6505) http://myriascreen.com/ > (6505) n1nc(n(c1c1cc(c(OC)c(OC)c1)OC)N)SC\C=C\c1ccccc1 > (6505) 3-((2E)-3-phenylprop-2-enylthio)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-4-y lamine > (6505) 7 > (6505) 4 > (6505) 5 > (6505) -5.21004009246826 > (6505) 5.10210275650024 > (6505) 3 > (6505) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.5300 1.4600 0.0000 N 0 0 0 0 0 0 -2.5300 0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 0.0100 0.0000 N 0 0 0 0 0 0 -0.8500 0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 1.4600 0.0000 N 0 0 0 0 0 0 -0.0100 0.0000 0.0000 S 0 0 0 0 0 0 0.8300 0.4900 0.0000 C 0 0 0 0 0 0 1.6800 0.0100 0.0000 C 0 0 0 0 0 0 2.5200 0.5100 0.0000 C 0 0 0 0 0 0 3.3600 0.0300 0.0000 C 0 0 0 0 0 0 3.3700 -0.9400 0.0000 C 0 0 0 0 0 0 4.2100 -1.4200 0.0000 C 0 0 0 0 0 0 5.0500 -0.9300 0.0000 C 0 0 0 0 0 0 5.0400 0.0500 0.0000 C 0 0 0 0 0 0 4.1900 0.5200 0.0000 C 0 0 0 0 0 0 -1.6900 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8500 -1.4500 0.0000 C 0 0 0 0 0 0 -3.3700 0.0000 0.0000 C 0 0 0 0 0 0 -4.2100 0.4900 0.0000 C 0 0 0 0 0 0 -5.0500 0.0000 0.0000 C 0 0 0 0 0 0 -5.0500 -0.9700 0.0000 N 0 0 0 0 0 0 -4.2000 -1.4600 0.0000 C 0 0 0 0 0 0 -3.3600 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 16 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (6506) L468061 > (6506) C18H18N4S > (6506) 322.433868408203 > (6506) > (6506) 82 > (6506) B > (6506) 5 > (6506) MyriaScreenII > (6506) http://myriascreen.com/ > (6506) n1c(c2ccncc2)n(c(SC\C=C\c2ccccc2)n1)CC > (6506) 3-((2E)-3-phenylprop-2-enylthio)-4-ethyl-5-(4-pyridyl)-1,2,4-triazole > (6506) 4 > (6506) 4 > (6506) 4 > (6506) -4.90369462966919 > (6506) 4.37209939956665 > (6506) 0 > (6506) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.1000 1.4600 0.0000 N 0 0 0 0 0 0 -2.1000 0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 0.0100 0.0000 N 0 0 0 0 0 0 -0.4300 0.4900 0.0000 C 0 0 0 0 0 0 -0.4300 1.4600 0.0000 N 0 0 0 0 0 0 0.4100 0.0000 0.0000 S 0 0 0 0 0 0 1.2500 0.4900 0.0000 C 0 0 0 0 0 0 2.0900 0.0100 0.0000 C 0 0 0 0 0 0 2.1000 -0.9600 0.0000 C 0 0 0 0 0 0 2.9400 -1.4400 0.0000 C 0 0 0 0 0 0 3.7800 -0.9400 0.0000 C 0 0 0 0 0 0 3.7700 0.0300 0.0000 C 0 0 0 0 0 0 2.9200 0.5100 0.0000 C 0 0 0 0 0 0 4.6200 -1.4200 0.0000 F 0 0 0 0 0 0 -1.2600 -0.9600 0.0000 N 0 0 0 0 0 0 -2.9400 0.0000 0.0000 C 0 0 0 0 0 0 -3.7800 0.4800 0.0000 C 0 0 0 0 0 0 -4.6200 0.0000 0.0000 C 0 0 0 0 0 0 -4.6200 -0.9700 0.0000 C 0 0 0 0 0 0 -3.7700 -1.4600 0.0000 N 0 0 0 0 0 0 -2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 15 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (6507) L468207 > (6507) C14H12FN5S > (6507) 301.347381591797 > (6507) > (6507) 82 > (6507) C > (6507) 5 > (6507) MyriaScreenII > (6507) http://myriascreen.com/ > (6507) n1nc(SCc2ccc(cc2)F)n(N)c1c1cnccc1 > (6507) 3-[(4-fluorophenyl)methylthio]-5-(3-pyridyl)-1,2,4-triazole-4-ylamine > (6507) 5 > (6507) 4 > (6507) 3 > (6507) -4.07182502746582 > (6507) 2.88572406768799 > (6507) 0 > (6507) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -1.2700 2.2000 0.0000 N 0 0 0 0 0 0 -1.2700 1.2200 0.0000 C 0 0 0 0 0 0 -0.4300 0.7400 0.0000 N 0 0 0 0 0 0 0.4100 1.2200 0.0000 C 0 0 0 0 0 0 0.4100 2.2000 0.0000 N 0 0 0 0 0 0 1.2600 0.7300 0.0000 S 0 0 0 0 0 0 2.1000 1.2300 0.0000 C 0 0 0 0 0 0 2.9500 0.7500 0.0000 C 0 0 0 0 0 0 2.9500 -0.2300 0.0000 C 0 0 0 0 0 0 3.8000 -0.7100 0.0000 C 0 0 0 0 0 0 4.6400 -0.2200 0.0000 C 0 0 0 0 0 0 4.6300 0.7600 0.0000 C 0 0 0 0 0 0 3.7900 1.2400 0.0000 C 0 0 0 0 0 0 5.4900 -0.7000 0.0000 F 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 -2.1100 0.7300 0.0000 C 0 0 0 0 0 0 -2.9600 1.2200 0.0000 C 0 0 0 0 0 0 -3.8000 0.7300 0.0000 C 0 0 0 0 0 0 -3.8000 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 -0.7300 0.0000 C 0 0 0 0 0 0 -2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 -1.7100 0.0000 O 0 0 0 0 0 0 -3.7900 -2.2000 0.0000 C 0 0 0 0 0 0 -4.6500 -0.7300 0.0000 O 0 0 0 0 0 0 -5.4900 -0.2500 0.0000 C 0 0 0 0 0 0 -4.6500 1.2200 0.0000 O 0 0 0 0 0 0 -4.6500 2.2000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 15 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 18 26 1 0 19 20 1 0 19 24 1 0 20 21 2 0 20 22 1 0 22 23 1 0 24 25 1 0 26 27 1 0 M END > (6508) L468614 > (6508) C18H19FN4O3S > (6508) 390.438415527344 > (6508) > (6508) 82 > (6508) D > (6508) 5 > (6508) MyriaScreenII > (6508) http://myriascreen.com/ > (6508) n1nc(n(N)c1c1cc(OC)c(OC)c(OC)c1)SCc1ccc(cc1)F > (6508) 3-[(4-fluorophenyl)methylthio]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-4-yla mine > (6508) 7 > (6508) 4 > (6508) 4 > (6508) -4.81847810745239 > (6508) 4.2671012878418 > (6508) 3 > (6508) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -2.1200 -0.8500 0.0000 S 0 0 0 0 0 0 -1.2700 -0.3700 0.0000 C 0 0 0 0 0 0 -1.2700 0.6100 0.0000 C 0 0 0 0 0 0 -2.9600 0.6100 0.0000 C 0 0 0 0 0 0 -2.9600 -0.3700 0.0000 C 0 0 0 0 0 0 -3.8000 -0.8600 0.0000 C 0 0 0 0 0 0 -4.6500 -0.3700 0.0000 C 0 0 0 0 0 0 -4.6500 0.6100 0.0000 C 0 0 0 0 0 0 -3.8000 1.1000 0.0000 C 0 0 0 0 0 0 -0.7900 1.4600 0.0000 C 0 0 0 0 0 0 0.1800 1.4700 0.0000 O 0 0 0 0 0 0 0.6600 2.3200 0.0000 C 0 0 0 0 0 0 1.6400 2.3300 0.0000 C 0 0 0 0 0 0 -1.2900 2.3000 0.0000 O 0 0 0 0 0 0 -0.4300 -0.8600 0.0000 N 0 0 0 0 0 0 0.4200 -0.3700 0.0000 C 0 0 0 0 0 0 1.2700 -0.8600 0.0000 C 0 0 0 0 0 0 1.2600 -1.8400 0.0000 C 0 0 0 0 0 0 2.1100 -2.3300 0.0000 O 0 0 0 0 0 0 2.9500 -1.8400 0.0000 C 0 0 0 0 0 0 2.9500 -0.8600 0.0000 C 0 0 0 0 0 0 2.1100 -0.3700 0.0000 C 0 0 0 0 0 0 3.8000 -0.3700 0.0000 C 0 0 0 0 0 0 4.6500 -0.8500 0.0000 C 0 0 0 0 0 0 4.6500 -1.8400 0.0000 C 0 0 0 0 0 0 3.8000 -2.3300 0.0000 C 0 0 0 0 0 0 0.4200 -2.3200 0.0000 O 0 0 0 0 0 0 0.4200 0.6100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 15 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 1 0 15 16 1 0 16 17 1 0 16 28 2 0 17 18 1 0 17 22 2 0 18 19 1 0 18 27 2 0 19 20 1 0 20 21 2 0 20 26 1 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (6509) L469521 > (6509) C21H19NO5S > (6509) 397.451599121094 > (6509) > (6509) 82 > (6509) E > (6509) 5 > (6509) MyriaScreenII > (6509) http://myriascreen.com/ > (6509) s1c2CCCCc2c(C(OCC)=O)c1NC(c1c(oc2c(c1)cccc2)=O)=O > (6509) ethyl 2-[(2-oxochromen-3-yl)carbonylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene -3-carboxylate > (6509) 6 > (6509) 4 > (6509) 4 > (6509) -5.35169458389282 > (6509) 5.57273721694946 > (6509) 5 > (6509) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 -0.8600 0.2400 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2600 0.0000 C 0 0 0 0 0 0 -1.7200 -1.2500 0.0000 C 0 0 0 0 0 0 -2.5900 -1.7600 0.0000 O 0 0 0 0 0 0 -3.4500 -1.2600 0.0000 C 0 0 0 0 0 0 -3.4500 -0.2500 0.0000 C 0 0 0 0 0 0 -2.5900 0.2500 0.0000 C 0 0 0 0 0 0 -4.3200 0.2500 0.0000 C 0 0 0 0 0 0 -5.1900 -0.2500 0.0000 C 0 0 0 0 0 0 -5.1900 -1.2600 0.0000 C 0 0 0 0 0 0 -4.3200 -1.7600 0.0000 C 0 0 0 0 0 0 -0.8600 -1.7500 0.0000 O 0 0 0 0 0 0 -0.8700 1.2400 0.0000 O 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8600 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 2.5900 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 O 0 0 0 0 0 0 4.3300 1.2500 0.0000 C 0 0 0 0 0 0 5.1900 1.7600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 1 0 3 8 2 0 4 5 1 0 4 13 2 0 5 6 1 0 6 7 2 0 6 12 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 22 23 1 0 M END > (6510) L469998 > (6510) C18H15NO4 > (6510) 309.321441650391 > (6510) > (6510) 82 > (6510) F > (6510) 5 > (6510) MyriaScreenII > (6510) http://myriascreen.com/ > (6510) N(c1ccc(cc1)OCC)C(c1c(=O)oc2c(cccc2)c1)=O > (6510) N-(4-ethoxyphenyl)(2-oxochromen-3-yl)carboxamide > (6510) 5 > (6510) 4 > (6510) 2 > (6510) -4.5371675491333 > (6510) 4.14530038833618 > (6510) 4 > (6510) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.2900 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.7500 0.0000 O 0 0 0 0 0 0 -3.0200 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0200 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 0.2500 0.0000 C 0 0 0 0 0 0 -3.8900 0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -0.2400 0.0000 C 0 0 0 0 0 0 -4.7600 -1.2500 0.0000 C 0 0 0 0 0 0 -3.8900 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 O 0 0 0 0 0 0 -0.4300 1.2500 0.0000 O 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 2.1600 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 3.8900 1.7500 0.0000 O 0 0 0 0 0 0 4.7600 1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 1 0 3 8 2 0 4 5 1 0 4 13 2 0 5 6 1 0 6 7 2 0 6 12 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 M END > (6511) L470007 > (6511) C17H13NO4 > (6511) 295.294555664063 > (6511) > (6511) 82 > (6511) G > (6511) 5 > (6511) MyriaScreenII > (6511) http://myriascreen.com/ > (6511) N(c1ccc(cc1)OC)C(c1c(=O)oc2c(cccc2)c1)=O > (6511) N-(4-methoxyphenyl)(2-oxochromen-3-yl)carboxamide > (6511) 5 > (6511) 4 > (6511) 1 > (6511) -4.30562591552734 > (6511) 3.64650082588196 > (6511) 4 > (6511) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7200 -1.7500 0.0000 O 0 0 0 0 0 0 -2.5900 -1.2500 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -3.4500 0.2500 0.0000 C 0 0 0 0 0 0 -4.3200 -0.2400 0.0000 C 0 0 0 0 0 0 -4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0.0000 1.2500 0.0000 O 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 2.5900 1.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 2.5900 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 1.7500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 1 0 3 8 2 0 4 5 1 0 4 13 2 0 5 6 1 0 6 7 2 0 6 12 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (6512) L470708 > (6512) C16H10ClNO3 > (6512) 299.713043212891 > (6512) > (6512) 82 > (6512) H > (6512) 5 > (6512) MyriaScreenII > (6512) http://myriascreen.com/ > (6512) N(c1ccc(cc1)Cl)C(c1c(=O)oc2c(cccc2)c1)=O > (6512) N-(4-chlorophenyl)(2-oxochromen-3-yl)carboxamide > (6512) 4 > (6512) 4 > (6512) 1 > (6512) -4.45559310913086 > (6512) 4.26012277603149 > (6512) 3 > (6512) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 -0.3600 -0.9100 0.0000 C 0 0 0 0 0 0 -1.2300 -0.4100 0.0000 C 0 0 0 0 0 0 -1.2300 0.5900 0.0000 C 0 0 0 0 0 0 -0.3500 1.1000 0.0000 C 0 0 0 0 0 0 0.5200 0.6300 0.0000 O 0 0 0 0 0 0 -0.3500 2.0800 0.0000 O 0 0 0 0 0 0 0.5200 -0.4900 0.0000 C 0 0 0 0 0 0 1.2300 -1.2000 0.0000 N 0 0 0 0 0 0 0.7700 -2.0800 0.0000 C 0 0 0 0 0 0 -0.2300 -1.9300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 10 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 0 7 8 1 0 8 9 1 0 9 10 2 0 M END > (6513) L480258 > (6513) C6H8N2O2 > (6513) 140.141799926758 > (6513) > (6513) 82 > (6513) A > (6513) 6 > (6513) MyriaScreenII > (6513) http://myriascreen.com/ > (6513) c1(CCC(O)=O)c[nH]cn1 > (6513) 3-imidazol-4-ylpropanoic acid > (6513) 4 > (6513) 4 > (6513) 4 > (6513) -2.31346607208252 > (6513) -9.67223569750786E-02 > (6513) 2 > (6513) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -3.7800 0.7400 0.0000 C 0 0 0 0 0 0 -3.7900 -0.2300 0.0000 C 0 0 0 0 0 0 -2.9500 -0.7200 0.0000 S 0 0 0 0 0 0 -2.1000 -0.2300 0.0000 C 0 0 0 0 0 0 -2.1100 0.7400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.7200 0.0000 C 0 0 0 0 0 0 -1.2700 -1.6800 0.0000 C 0 0 0 0 0 0 -2.1100 -2.1600 0.0000 O 0 0 0 0 0 0 -0.4300 -2.1800 0.0000 O 0 0 0 0 0 0 -0.4200 -0.2300 0.0000 N 0 0 0 0 0 0 0.4200 -0.7200 0.0000 C 0 0 0 0 0 0 1.2600 -0.2500 0.0000 C 0 0 0 0 0 0 1.2700 0.7200 0.0000 N 0 0 0 0 0 0 0.4300 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 0.7300 0.0000 C 0 0 0 0 0 0 2.1100 1.2000 0.0000 C 0 0 0 0 0 0 2.9500 0.7100 0.0000 O 0 0 0 0 0 0 3.7800 1.2100 0.0000 C 0 0 0 0 0 0 4.6300 0.7300 0.0000 C 0 0 0 0 0 0 3.7700 2.1800 0.0000 C 0 0 0 0 0 0 3.7800 0.2400 0.0000 C 0 0 0 0 0 0 2.1200 2.1700 0.0000 O 0 0 0 0 0 0 -4.6300 -0.7200 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 7 9 2 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 16 22 2 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 M END > (6514) L480274 > (6514) C15H21BrN2O4S > (6514) 405.312805175781 > (6514) > (6514) 82 > (6514) B > (6514) 6 > (6514) MyriaScreenII > (6514) http://myriascreen.com/ > (6514) c1cc(C(C(O)=O)N2CCN(CC2)C(OC(C)(C)C)=O)sc1Br > (6514) 2-{4-[(tert-butyl)oxycarbonyl]piperazinyl}-2-(5-bromo(2-thienyl))acetic acid > (6514) 6 > (6514) 4 > (6514) 4 > (6514) -4.41382312774658 > (6514) 3.36960577964783 > (6514) 4 > (6514) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.4700 0.0000 N 0 0 0 0 0 0 0.8100 -1.8800 0.0000 C 0 0 0 0 0 0 0.5000 -0.9300 0.0000 C 0 0 0 0 0 0 -0.5000 -0.9300 0.0000 C 0 0 0 0 0 0 -0.8100 -1.8800 0.0000 N 0 0 0 0 0 0 -1.0900 -0.1300 0.0000 C 0 0 0 0 0 0 -2.0900 -0.1300 0.0000 C 0 0 0 0 0 0 -2.5900 0.7400 0.0000 C 0 0 0 0 0 0 -2.0900 1.6100 0.0000 C 0 0 0 0 0 0 -1.0900 1.6100 0.0000 C 0 0 0 0 0 0 -0.5900 0.7400 0.0000 C 0 0 0 0 0 0 -2.5900 2.4700 0.0000 Cl 0 0 0 0 0 0 1.0900 -0.1300 0.0000 C 0 0 0 0 0 0 0.7800 0.8300 0.0000 C 0 0 0 0 0 0 1.4500 1.5700 0.0000 C 0 0 0 0 0 0 2.4200 1.3600 0.0000 C 0 0 0 0 0 0 2.7300 0.4100 0.0000 C 0 0 0 0 0 0 2.0600 -0.3300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 3 13 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (6515) L480320 > (6515) C15H13ClN2 > (6515) 256.734405517578 > (6515) > (6515) 82 > (6515) C > (6515) 6 > (6515) MyriaScreenII > (6515) http://myriascreen.com/ > (6515) N1CC(C(=N1)c1ccc(cc1)Cl)c1ccccc1 > (6515) 3-(4-chlorophenyl)-4-phenyl-2-pyrazoline > (6515) 2 > (6515) 4 > (6515) 0 > (6515) -4.572922706604 > (6515) 5.0412335395813 > (6515) 0 > (6515) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8600 0.2600 0.0000 C 0 0 0 0 0 0 1.7300 -0.2400 0.0000 N 0 0 0 0 0 0 2.5900 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 0.8600 1.2500 0.0000 N 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 12 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (6516) L480797 > (6516) C10H13N3 > (6516) 175.233444213867 > (6516) > (6516) 82 > (6516) D > (6516) 6 > (6516) MyriaScreenII > (6516) http://myriascreen.com/ > (6516) c1c(ccc(C=2NCCCN2)c1)N > (6516) 4-(3,4,5,6-tetrahydropyrimidin-2-yl)phenylamine > (6516) 3 > (6516) 4 > (6516) 0 > (6516) -3.29628562927246 > (6516) 2.31213331222534 > (6516) 0 > (6516) 3 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 2.1000 1.0600 0.0000 C 0 0 0 0 0 0 1.1000 1.0600 0.0000 N 0 0 0 0 0 0 0.7900 0.1100 0.0000 C 0 0 0 0 0 0 1.6000 -0.4800 0.0000 N 0 0 0 0 0 0 2.4100 0.1100 0.0000 C 0 0 0 0 0 0 -0.0800 -0.3800 0.0000 C 0 0 0 0 0 0 -0.9400 0.1300 0.0000 C 0 0 0 0 0 0 -1.8100 -0.3600 0.0000 C 0 0 0 0 0 0 -1.8200 -1.3600 0.0000 C 0 0 0 0 0 0 -0.9500 -1.8700 0.0000 C 0 0 0 0 0 0 -0.0900 -1.3800 0.0000 C 0 0 0 0 0 0 -2.6900 -1.8600 0.0000 N 0 0 0 0 0 0 2.6900 1.8700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 M END > (6517) L480878 > (6517) C10H13N3 > (6517) 175.233444213867 > (6517) > (6517) 82 > (6517) E > (6517) 6 > (6517) MyriaScreenII > (6517) http://myriascreen.com/ > (6517) N1=C(c2ccc(cc2)N)NCC1C > (6517) 4-(4-methyl-2-imidazolin-2-yl)phenylamine > (6517) 3 > (6517) 4 > (6517) 0 > (6517) -3.24987602233887 > (6517) 2.15396428108215 > (6517) 0 > (6517) 3 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 2.2400 1.4700 0.0000 C 0 0 0 0 0 0 1.2300 1.4700 0.0000 N 0 0 0 0 0 0 0.9200 0.5100 0.0000 C 0 0 0 0 0 0 1.7400 -0.0800 0.0000 N 0 0 0 0 0 0 2.5500 0.5100 0.0000 C 0 0 0 0 0 0 0.0600 0.0200 0.0000 C 0 0 0 0 0 0 -0.8000 0.5300 0.0000 C 0 0 0 0 0 0 -1.6700 0.0400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8100 -1.4700 0.0000 N 0 0 0 0 0 0 0.0500 -0.9700 0.0000 C 0 0 0 0 0 0 -2.5500 -1.4500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 M END > (6518) L480886 > (6518) C8H10N4 > (6518) 162.194366455078 > (6518) > (6518) 82 > (6518) F > (6518) 6 > (6518) MyriaScreenII > (6518) http://myriascreen.com/ > (6518) C1CNC(c2ccc(nc2)N)=N1 > (6518) 5-(2-imidazolin-2-yl)-2-pyridylamine > (6518) 4 > (6518) 4 > (6518) 1 > (6518) -2.72275686264038 > (6518) 0.586280345916748 > (6518) 0 > (6518) 3 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.8700 1.2500 0.0000 N 0 0 0 0 0 0 0.8700 0.2400 0.0000 C 0 0 0 0 0 0 1.7400 -0.2500 0.0000 N 0 0 0 0 0 0 2.6000 0.2400 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 1.7400 1.7500 0.0000 C 0 0 0 0 0 0 0.0100 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8600 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -1.7500 0.0000 N 0 0 0 0 0 0 0.0100 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 M END > (6519) L481017 > (6519) C9H12N4 > (6519) 176.221237182617 > (6519) > (6519) 82 > (6519) G > (6519) 6 > (6519) MyriaScreenII > (6519) http://myriascreen.com/ > (6519) N1=C(c2ccc(nc2)N)NCCC1 > (6519) 5-(3,4,5,6-tetrahydropyrimidin-2-yl)-2-pyridylamine > (6519) 4 > (6519) 4 > (6519) 1 > (6519) -2.95430779457092 > (6519) 1.0839056968689 > (6519) 0 > (6519) 3 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -1.1000 -0.6400 0.0000 C 0 0 0 0 0 0 -0.7900 0.3200 0.0000 C 0 0 0 0 0 0 0.2100 0.3200 0.0000 N 0 0 0 0 0 0 0.5200 -0.6400 0.0000 N 0 0 0 0 0 0 -0.2900 -1.2300 0.0000 C 0 0 0 0 0 0 -0.0900 -2.2000 0.0000 C 0 0 0 0 0 0 -0.8300 -2.8600 0.0000 O 0 0 0 0 0 0 0.8600 -2.5100 0.0000 O 0 0 0 0 0 0 -1.3800 1.1300 0.0000 C 0 0 0 0 0 0 -1.3800 2.1300 0.0000 C 0 0 0 0 0 0 -0.3800 1.1300 0.0000 C 0 0 0 0 0 0 -2.2500 0.6400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 9 10 1 0 9 11 1 0 9 12 1 0 M END > (6520) L481149 > (6520) C8H12N2O2 > (6520) 168.195556640625 > (6520) > (6520) 82 > (6520) H > (6520) 6 > (6520) MyriaScreenII > (6520) http://myriascreen.com/ > (6520) c1c(C(O)=O)[nH]nc1C(C)(C)C > (6520) 3-(tert-butyl)pyrazole-5-carboxylic acid > (6520) 4 > (6520) 4 > (6520) 2 > (6520) -2.98170232772827 > (6520) 1.96995151042938 > (6520) 2 > (6520) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.4800 -2.4100 0.0000 N 0 0 0 0 0 0 -2.2300 -1.7400 0.0000 C 0 0 0 0 0 0 -2.0200 -0.7600 0.0000 C 0 0 0 0 0 0 -1.0600 -0.4500 0.0000 C 0 0 0 0 0 0 -0.3200 -1.1300 0.0000 C 0 0 0 0 0 0 -0.5400 -2.1000 0.0000 C 0 0 0 0 0 0 0.6300 -0.8200 0.0000 C 0 0 0 0 0 0 0.8600 0.1600 0.0000 C 0 0 0 0 0 0 1.8100 0.4600 0.0000 N 0 0 0 0 0 0 2.0200 1.4300 0.0000 C 0 0 0 0 0 0 2.9700 1.7400 0.0000 C 0 0 0 0 0 0 3.1900 2.7100 0.0000 C 0 0 0 0 0 0 2.4500 3.3900 0.0000 C 0 0 0 0 0 0 1.5000 3.0800 0.0000 C 0 0 0 0 0 0 1.2900 2.1100 0.0000 C 0 0 0 0 0 0 -3.1900 -2.0400 0.0000 C 0 0 0 0 0 0 -1.6900 -3.3900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 17 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M CHG 2 1 1 17 -1 M END > (6521) ST035546 > (6521) C14H16N2O > (6521) 228.293914794922 > (6521) > (6521) 82 > (6521) A > (6521) 7 > (6521) MyriaScreenII > (6521) http://myriascreen.com/ > (6521) [n+]1(c(ccc(c1)CCNc1ccccc1)C)[O-] > (6521) 2-methyl-5-[2-(phenylamino)ethyl]pyridin-1-ol > (6521) 3 > (6521) 4 > (6521) 3 > (6521) -3.80047345161438 > (6521) 2.46039533615112 > (6521) 1 > (6521) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.1300 0.4500 0.0000 C 0 0 0 0 0 0 0.8300 1.1800 0.0000 N 0 0 0 0 0 0 1.8200 0.9100 0.0000 C 0 0 0 0 0 0 2.0900 -0.0900 0.0000 C 0 0 0 0 0 0 3.0600 -0.3300 0.0000 C 0 0 0 0 0 0 3.7500 0.3900 0.0000 C 0 0 0 0 0 0 3.4800 1.3600 0.0000 C 0 0 0 0 0 0 2.5100 1.5900 0.0000 C 0 0 0 0 0 0 3.3300 -1.2900 0.0000 C 0 0 0 0 0 0 2.6300 -2.0200 0.0000 C 0 0 0 0 0 0 1.6700 -1.7400 0.0000 C 0 0 0 0 0 0 1.4000 -0.8200 0.0000 C 0 0 0 0 0 0 -0.8300 0.7500 0.0000 C 0 0 0 0 0 0 -1.5500 0.0600 0.0000 C 0 0 0 0 0 0 -2.4900 0.3600 0.0000 C 0 0 0 0 0 0 -2.7600 1.3300 0.0000 C 0 0 0 0 0 0 -2.0400 2.0200 0.0000 C 0 0 0 0 0 0 -1.0700 1.7200 0.0000 C 0 0 0 0 0 0 -3.7500 1.5700 0.0000 I 0 0 0 0 0 0 0.3700 -0.4800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 20 2 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 1 0 4 12 2 0 5 6 1 0 5 9 2 0 6 7 2 0 7 8 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 M END > (6522) ST035572 > (6522) C17H12INO > (6522) 373.192901611328 > (6522) > (6522) 82 > (6522) B > (6522) 7 > (6522) MyriaScreenII > (6522) http://myriascreen.com/ > (6522) C(Nc1c2c(cccc2)ccc1)(c1ccc(cc1)I)=O > (6522) (4-iodophenyl)-N-naphthylcarboxamide > (6522) 2 > (6522) 3 > (6522) 0 > (6522) -5.17434597015381 > (6522) 6.01065015792847 > (6522) 1 > (6522) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -2.1600 -0.5100 0.0000 N 0 0 0 0 0 0 -1.2900 0.0100 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 0.4400 0.0100 0.0000 C 0 0 0 0 0 0 1.3100 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -0.0100 0.0000 O 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 1.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.5000 0.0000 C 0 0 0 0 0 0 1.3100 -1.5000 0.0000 O 0 0 0 0 0 0 0.4400 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 -1.2900 1.0000 0.0000 C 0 0 0 0 0 0 -2.1600 1.5100 0.0000 Cl 0 0 0 0 0 0 -2.1500 -1.5100 0.0000 O 0 0 0 0 0 0 -3.0300 -0.0100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 16 2 0 2 3 1 0 2 13 2 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 5 10 2 0 6 7 1 0 7 8 1 0 7 9 1 0 11 12 2 0 12 13 1 0 13 14 1 0 M CHG 2 1 1 15 -1 M END > (6523) ST035608 > (6523) C10H10ClNO4 > (6523) 243.646438598633 > (6523) > (6523) 82 > (6523) C > (6523) 7 > (6523) MyriaScreenII > (6523) http://myriascreen.com/ > (6523) [N+](c1cc(C(OC(C)C)=O)ccc1Cl)([O-])=O > (6523) methylethyl 4-chloro-3-nitrobenzoate > (6523) 5 > (6523) 4 > (6523) 3 > (6523) -3.99222254753113 > (6523) 3.61267161369324 > (6523) 4 > (6523) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.3300 0.5300 0.0000 C 0 0 0 0 0 0 -0.4400 1.0200 0.0000 N 0 0 0 0 0 0 0.4400 0.5000 0.0000 C 0 0 0 0 0 0 0.4400 -0.4800 0.0000 C 0 0 0 0 0 0 1.2900 -0.9900 0.0000 C 0 0 0 0 0 0 2.1600 -0.4800 0.0000 C 0 0 0 0 0 0 3.0300 -1.0100 0.0000 N 0 0 0 0 0 0 3.9100 -0.5200 0.0000 C 0 0 0 0 0 0 3.9100 0.4800 0.0000 C 0 0 0 0 0 0 4.7700 0.9800 0.0000 C 0 0 0 0 0 0 5.6500 0.4700 0.0000 C 0 0 0 0 0 0 5.6500 -0.5200 0.0000 C 0 0 0 0 0 0 4.7900 -1.0200 0.0000 C 0 0 0 0 0 0 2.1600 0.5000 0.0000 C 0 0 0 0 0 0 1.2900 1.0000 0.0000 C 0 0 0 0 0 0 -2.2000 1.0000 0.0000 N 0 0 0 0 0 0 -3.0500 0.5300 0.0000 C 0 0 0 0 0 0 -3.9100 1.0000 0.0000 C 0 0 0 0 0 0 -4.7700 0.5300 0.0000 C 0 0 0 0 0 0 -4.7700 -0.4800 0.0000 C 0 0 0 0 0 0 -5.6500 -0.9900 0.0000 Cl 0 0 0 0 0 0 -3.9100 -0.9800 0.0000 C 0 0 0 0 0 0 -3.0500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.3300 -0.4800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 24 2 0 2 3 1 0 3 4 2 0 3 15 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 14 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 16 17 1 0 17 18 1 0 17 23 2 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 M END > (6524) ST036010 > (6524) C19H16ClN3O > (6524) 337.808349609375 > (6524) > (6524) 82 > (6524) D > (6524) 7 > (6524) MyriaScreenII > (6524) http://myriascreen.com/ > (6524) C(Nc1ccc(Nc2ccccc2)cc1)(Nc1ccc(cc1)Cl)=O > (6524) [(4-chlorophenyl)amino]-N-[4-(phenylamino)phenyl]carboxamide > (6524) 4 > (6524) 4 > (6524) 0 > (6524) -5.10296154022217 > (6524) 5.75329351425171 > (6524) 1 > (6524) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.6400 0.4200 0.0000 N 0 0 0 0 0 0 -1.2100 1.2300 0.0000 C 0 0 0 0 0 0 -2.1700 0.9200 0.0000 C 0 0 0 0 0 0 -2.1700 -0.0800 0.0000 C 0 0 0 0 0 0 -1.2100 -0.3800 0.0000 C 0 0 0 0 0 0 -0.8900 -1.3600 0.0000 O 0 0 0 0 0 0 -3.0200 -0.5800 0.0000 C 0 0 0 0 0 0 -3.8800 -0.0800 0.0000 C 0 0 0 0 0 0 -3.8800 0.9200 0.0000 C 0 0 0 0 0 0 -3.0200 1.4200 0.0000 C 0 0 0 0 0 0 -0.8900 2.1900 0.0000 O 0 0 0 0 0 0 0.3600 0.4200 0.0000 N 0 0 0 0 0 0 0.8600 -0.4500 0.0000 C 0 0 0 0 0 0 1.8600 -0.4500 0.0000 C 0 0 0 0 0 0 2.3600 -1.3100 0.0000 C 0 0 0 0 0 0 3.3600 -1.3100 0.0000 C 0 0 0 0 0 0 3.8800 -2.1900 0.0000 Br 0 0 0 0 0 0 3.8600 -0.4500 0.0000 C 0 0 0 0 0 0 3.3600 0.4200 0.0000 C 0 0 0 0 0 0 2.3600 0.4200 0.0000 C 0 0 0 0 0 0 0.3600 -1.3100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 1 0 13 21 2 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 M END > (6525) ST036119 > (6525) C15H9BrN2O3 > (6525) 345.152130126953 > (6525) > (6525) 82 > (6525) E > (6525) 7 > (6525) MyriaScreenII > (6525) http://myriascreen.com/ > (6525) N1(C(c2ccccc2C1=O)=O)NC(c1cc(Br)ccc1)=O > (6525) N-(1,3-dioxobenzo[c]azolin-2-yl)(3-bromophenyl)carboxamide > (6525) 5 > (6525) 4 > (6525) 1 > (6525) -3.39543652534485 > (6525) 0.59772914648056 > (6525) 3 > (6525) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -2.1500 -0.2200 0.0000 S 0 0 0 0 0 0 -3.0400 0.3100 0.0000 C 0 0 0 0 0 0 -3.8900 -0.1800 0.0000 C 0 0 0 0 0 0 -3.8900 -1.1700 0.0000 N 0 0 0 0 0 0 -4.7600 -1.6600 0.0000 O 0 0 0 0 0 0 -3.0400 -1.6200 0.0000 O 0 0 0 0 0 0 -4.7600 0.3100 0.0000 C 0 0 0 0 0 0 -4.7600 1.3100 0.0000 C 0 0 0 0 0 0 -3.8900 1.7800 0.0000 C 0 0 0 0 0 0 -3.0400 1.3100 0.0000 C 0 0 0 0 0 0 -1.2800 -0.7400 0.0000 N 0 0 0 0 0 0 -0.3900 -0.2200 0.0000 N 0 0 0 0 0 0 0.4600 -0.7400 0.0000 C 0 0 0 0 0 0 1.3500 -0.2500 0.0000 C 0 0 0 0 0 0 2.2000 -0.7400 0.0000 C 0 0 0 0 0 0 3.0600 -0.2500 0.0000 C 0 0 0 0 0 0 3.9100 -0.7800 0.0000 N 0 0 0 0 0 0 3.8900 -1.7800 0.0000 O 0 0 0 0 0 0 4.7600 -0.2800 0.0000 O 0 0 0 0 0 0 3.0600 0.7500 0.0000 C 0 0 0 0 0 0 2.2000 1.2700 0.0000 C 0 0 0 0 0 0 1.3500 0.7500 0.0000 C 0 0 0 0 0 0 0.4600 -1.7400 0.0000 O 0 0 0 0 0 0 -2.6900 -1.1000 0.0000 O 0 0 0 0 0 0 -1.6500 0.6700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 24 2 0 1 25 2 0 2 3 1 0 2 10 2 0 3 4 1 0 3 7 2 0 4 5 1 0 4 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 23 2 0 14 15 2 0 14 22 1 0 15 16 1 0 16 17 1 0 16 20 2 0 17 18 1 0 17 19 2 0 20 21 1 0 21 22 2 0 M CHG 4 4 1 5 -1 17 1 18 -1 M END > (6526) ST036366 > (6526) C13H10N4O7S > (6526) 366.311157226563 > (6526) > (6526) 82 > (6526) F > (6526) 7 > (6526) MyriaScreenII > (6526) http://myriascreen.com/ > (6526) S(c1c([N+]([O-])=O)cccc1)(NNC(c1cc([N+]([O-])=O)ccc1)=O)(=O)=O > (6526) (3-nitrophenyl)-N-{[(2-nitrophenyl)sulfonyl]amino}carboxamide > (6526) 11 > (6526) 4 > (6526) 3 > (6526) -3.47055149078369 > (6526) 1.02202367782593 > (6526) 7 > (6526) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 0.8600 0.0200 0.0000 C 0 0 0 0 0 0 1.7200 -0.4900 0.0000 C 0 0 0 0 0 0 1.6800 -1.5000 0.0000 C 0 0 0 0 0 0 0.8000 -1.9300 0.0000 I 0 0 0 0 0 0 2.5100 -2.0700 0.0000 C 0 0 0 0 0 0 3.4000 -1.5800 0.0000 C 0 0 0 0 0 0 3.4200 -0.5600 0.0000 C 0 0 0 0 0 0 2.5700 -0.0400 0.0000 C 0 0 0 0 0 0 0.0300 -0.4900 0.0000 N 0 0 0 0 0 0 -0.8600 0.0200 0.0000 C 0 0 0 0 0 0 -1.7500 0.5200 0.0000 C 0 0 0 0 0 0 -2.6100 0.0200 0.0000 C 0 0 0 0 0 0 -3.4800 0.5200 0.0000 C 0 0 0 0 0 0 -3.4800 1.5000 0.0000 C 0 0 0 0 0 0 -2.6100 2.0000 0.0000 C 0 0 0 0 0 0 -1.7500 1.5000 0.0000 C 0 0 0 0 0 0 -1.3500 -0.8600 0.0000 C 0 0 0 0 0 0 -0.8200 -1.7300 0.0000 C 0 0 0 0 0 0 -1.3200 -2.6100 0.0000 C 0 0 0 0 0 0 -0.3600 0.8900 0.0000 C 0 0 0 0 0 0 -0.8600 1.7300 0.0000 C 0 0 0 0 0 0 -0.4000 2.6100 0.0000 C 0 0 0 0 0 0 0.8600 1.0400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 23 2 0 2 3 1 0 2 8 2 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 10 11 1 0 10 17 1 0 10 20 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 1 0 18 19 2 0 20 21 1 0 21 22 2 0 M END > (6527) ST036377 > (6527) C20H20INO > (6527) 417.289398193359 > (6527) > (6527) 82 > (6527) G > (6527) 7 > (6527) MyriaScreenII > (6527) http://myriascreen.com/ > (6527) C(c1c(I)cccc1)(NC(c1ccccc1)(CC=C)CC=C)=O > (6527) (2-iodophenyl)-N-(1-phenyl-1-prop-2-enylbut-3-enyl)carboxamide > (6527) 2 > (6527) 3 > (6527) 6 > (6527) -5.8019495010376 > (6527) 7.23716306686401 > (6527) 1 > (6527) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.0000 1.0400 0.0000 S 0 0 0 0 0 0 0.9500 1.3300 0.0000 N 0 0 0 0 0 0 1.6900 0.6600 0.0000 C 0 0 0 0 0 0 1.4100 -0.3200 0.0000 C 0 0 0 0 0 0 2.1500 -1.0000 0.0000 C 0 0 0 0 0 0 3.1100 -0.6900 0.0000 C 0 0 0 0 0 0 3.3500 0.2400 0.0000 C 0 0 0 0 0 0 2.6200 0.9400 0.0000 C 0 0 0 0 0 0 3.8600 -1.3700 0.0000 Br 0 0 0 0 0 0 1.8900 -1.9900 0.0000 Cl 0 0 0 0 0 0 -0.9900 0.7500 0.0000 C 0 0 0 0 0 0 -1.6700 1.4500 0.0000 C 0 0 0 0 0 0 -2.6700 1.1600 0.0000 C 0 0 0 0 0 0 -2.8700 0.1800 0.0000 C 0 0 0 0 0 0 -2.1800 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2100 -0.2200 0.0000 C 0 0 0 0 0 0 -3.8600 -0.1000 0.0000 C 0 0 0 0 0 0 0.2700 0.0900 0.0000 O 0 0 0 0 0 0 -0.2700 1.9900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 18 2 0 1 19 2 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 6 9 1 0 7 8 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (6528) ST036380 > (6528) C13H11BrClNO2S > (6528) 360.658569335938 > (6528) > (6528) 82 > (6528) H > (6528) 7 > (6528) MyriaScreenII > (6528) http://myriascreen.com/ > (6528) S(Nc1cc(Cl)c(cc1)Br)(c1ccc(cc1)C)(=O)=O > (6528) (4-bromo-3-chlorophenyl)[(4-methylphenyl)sulfonyl]amine > (6528) 3 > (6528) 4 > (6528) 0 > (6528) -4.72262382507324 > (6528) 4.90292978286743 > (6528) 2 > (6528) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.6300 0.4600 0.0000 C 0 0 0 0 0 0 -2.6300 -0.5200 0.0000 C 0 0 0 0 0 0 -1.7600 -1.0400 0.0000 O 0 0 0 0 0 0 -3.4900 -1.0400 0.0000 C 0 0 0 0 0 0 -4.3600 -0.5200 0.0000 C 0 0 0 0 0 0 -5.2300 -1.0400 0.0000 C 0 0 0 0 0 0 -5.2300 -2.0300 0.0000 C 0 0 0 0 0 0 -4.3600 -2.4900 0.0000 C 0 0 0 0 0 0 -3.4900 -2.0300 0.0000 C 0 0 0 0 0 0 -1.7600 0.9800 0.0000 C 0 0 0 0 0 0 -0.9000 0.4600 0.0000 C 0 0 0 0 0 0 -0.0300 0.9800 0.0000 N 0 0 0 0 0 0 0.8400 0.5200 0.0000 N 0 0 0 0 0 0 1.7000 1.0400 0.0000 C 0 0 0 0 0 0 2.5700 0.5200 0.0000 C 0 0 0 0 0 0 3.4400 1.0400 0.0000 C 0 0 0 0 0 0 4.3400 0.5200 0.0000 C 0 0 0 0 0 0 5.2300 0.9700 0.0000 Cl 0 0 0 0 0 0 4.3400 -0.4700 0.0000 C 0 0 0 0 0 0 3.4400 -0.9300 0.0000 C 0 0 0 0 0 0 2.5700 -0.4700 0.0000 C 0 0 0 0 0 0 1.7000 2.0200 0.0000 O 0 0 0 0 0 0 -0.9000 -0.5200 0.0000 O 0 0 0 0 0 0 -1.7600 1.9700 0.0000 C 0 0 0 0 0 0 -2.6300 2.4900 0.0000 C 0 0 0 0 0 0 -3.4900 1.9700 0.0000 C 0 0 0 0 0 0 -3.4900 0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 27 2 0 2 3 2 0 2 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 10 24 2 0 11 12 1 0 11 23 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 22 2 0 15 16 1 0 15 21 2 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 24 25 1 0 25 26 2 0 26 27 1 0 M END > (6529) ST036381 > (6529) C21H15ClN2O3 > (6529) 378.814483642578 > (6529) > (6529) 82 > (6529) A > (6529) 8 > (6529) MyriaScreenII > (6529) http://myriascreen.com/ > (6529) c1(C(=O)c2ccccc2)c(C(NNC(c2cc(Cl)ccc2)=O)=O)cccc1 > (6529) N-[(3-chlorophenyl)carbonylamino][2-(phenylcarbonyl)phenyl]carboxamide > (6529) 5 > (6529) 4 > (6529) 4 > (6529) -4.57709455490112 > (6529) 3.55514240264893 > (6529) 3 > (6529) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 1.0300 0.4900 0.0000 N 0 0 0 0 0 0 0.0200 0.5700 0.0000 C 0 0 0 0 0 0 -0.5500 -0.2400 0.0000 C 0 0 0 0 0 0 -0.1300 -1.1400 0.0000 N 0 0 0 0 0 0 -0.7200 -1.9500 0.0000 C 0 0 0 0 0 0 -0.2600 -2.8700 0.0000 O 0 0 0 0 0 0 -1.6700 -1.9000 0.0000 C 0 0 0 0 0 0 -1.5500 -0.1500 0.0000 C 0 0 0 0 0 0 -1.9800 0.7600 0.0000 C 0 0 0 0 0 0 -1.3900 1.5500 0.0000 C 0 0 0 0 0 0 -1.7700 2.5000 0.0000 C 0 0 0 0 0 0 -2.8100 2.5500 0.0000 C 0 0 0 0 0 0 -3.3700 1.7300 0.0000 C 0 0 0 0 0 0 -2.9700 0.8200 0.0000 C 0 0 0 0 0 0 -0.4300 1.4800 0.0000 O 0 0 0 0 0 0 1.6300 1.2600 0.0000 C 0 0 0 0 0 0 2.5900 0.8700 0.0000 C 0 0 0 0 0 0 2.4800 -0.1300 0.0000 C 0 0 0 0 0 0 1.5400 -0.3300 0.0000 C 0 0 0 0 0 0 3.3700 1.5000 0.0000 C 0 0 0 0 0 0 3.2200 2.4900 0.0000 C 0 0 0 0 0 0 2.3000 2.8700 0.0000 C 0 0 0 0 0 0 1.5200 2.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 19 1 0 2 3 1 0 2 15 2 0 3 4 1 0 3 8 2 0 4 5 1 0 5 6 2 0 5 7 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 16 17 2 0 16 23 1 0 17 18 1 0 17 20 1 0 18 19 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (6530) ST036469 > (6530) C19H18N2O2 > (6530) 306.364196777344 > (6530) > (6530) 82 > (6530) B > (6530) 8 > (6530) MyriaScreenII > (6530) http://myriascreen.com/ > (6530) N1(C(/C(NC(=O)C)=C/c2ccccc2)=O)c2c(cccc2)CC1 > (6530) N-[2-indolinyl-2-oxo-1-(phenylmethylene)ethyl]acetamide > (6530) 4 > (6530) 4 > (6530) 1 > (6530) -4.69052171707153 > (6530) 4.24114847183228 > (6530) 2 > (6530) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.4900 0.0000 C 0 0 0 0 0 0 -2.1500 -0.0100 0.0000 C 0 0 0 0 0 0 -1.2800 0.4900 0.0000 C 0 0 0 0 0 0 -0.3900 -0.0100 0.0000 O 0 0 0 0 0 0 0.4600 0.4900 0.0000 C 0 0 0 0 0 0 1.3200 0.0100 0.0000 C 0 0 0 0 0 0 2.2000 0.4900 0.0000 C 0 0 0 0 0 0 3.0500 -0.0100 0.0000 C 0 0 0 0 0 0 3.0500 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -1.5100 0.0000 C 0 0 0 0 0 0 4.7700 -1.0300 0.0000 C 0 0 0 0 0 0 4.7700 -0.0100 0.0000 C 0 0 0 0 0 0 3.9200 0.4900 0.0000 C 0 0 0 0 0 0 0.4600 1.5100 0.0000 O 0 0 0 0 0 0 -2.1500 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5100 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.0100 0.0000 C 0 0 0 0 0 0 -4.7700 -1.4800 0.0000 F 0 0 0 0 0 0 -3.0300 1.4900 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 18 1 0 1 20 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 14 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 M END > (6531) ST036674 > (6531) C16H12F2O2 > (6531) 274.266876220703 > (6531) > (6531) 82 > (6531) C > (6531) 8 > (6531) MyriaScreenII > (6531) http://myriascreen.com/ > (6531) c1(c(COC(/C=C\c2ccccc2)=O)ccc(c1)F)F > (6531) (2,4-difluorophenyl)methyl (2E)-3-phenylprop-2-enoate > (6531) 2 > (6531) 4 > (6531) 4 > (6531) -4.6309962272644 > (6531) 4.8571252822876 > (6531) 2 > (6531) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 -0.9800 0.0000 O 0 0 0 0 0 0 3.0400 0.5100 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 1.3200 0.5100 0.0000 C 0 0 0 0 0 0 1.3200 1.5100 0.0000 O 0 0 0 0 0 0 0.4600 0.0000 0.0000 O 0 0 0 0 0 0 -0.4200 0.5100 0.0000 C 0 0 0 0 0 0 -1.2800 0.0000 0.0000 C 0 0 0 0 0 0 -2.1600 0.5100 0.0000 C 0 0 0 0 0 0 -3.0400 0.0000 0.0000 C 0 0 0 0 0 0 -3.8900 0.4800 0.0000 C 0 0 0 0 0 0 -4.7500 0.0000 0.0000 C 0 0 0 0 0 0 -4.7500 -1.0100 0.0000 C 0 0 0 0 0 0 -3.8900 -1.5100 0.0000 C 0 0 0 0 0 0 -3.0400 -1.0100 0.0000 C 0 0 0 0 0 0 4.7500 0.5100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 17 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (6532) ST036676 > (6532) C13H14O4 > (6532) 234.251754760742 > (6532) > (6532) 82 > (6532) D > (6532) 8 > (6532) MyriaScreenII > (6532) http://myriascreen.com/ > (6532) C(=O)(CCC(=O)OC\C=C\c1ccccc1)O > (6532) 3-[((2E)-3-phenylprop-2-enyl)oxycarbonyl]propanoic acid > (6532) 4 > (6532) 4 > (6532) 7 > (6532) -3.7192063331604 > (6532) 2.71758413314819 > (6532) 4 > (6532) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.1500 -1.1800 0.0000 N 0 0 0 0 0 0 -0.8200 -0.4400 0.0000 C 0 0 0 0 0 0 -1.8100 -0.6400 0.0000 C 0 0 0 0 0 0 -2.4800 0.1000 0.0000 C 0 0 0 0 0 0 -2.1800 1.0600 0.0000 C 0 0 0 0 0 0 -2.8500 1.8000 0.0000 O 0 0 0 0 0 0 -3.4500 -0.1100 0.0000 C 0 0 0 0 0 0 -3.7600 -1.0600 0.0000 C 0 0 0 0 0 0 -3.0900 -1.8000 0.0000 C 0 0 0 0 0 0 -2.1200 -1.5900 0.0000 C 0 0 0 0 0 0 0.8200 -0.9800 0.0000 C 0 0 0 0 0 0 1.4900 -1.7200 0.0000 C 0 0 0 0 0 0 2.4600 -1.5200 0.0000 C 0 0 0 0 0 0 2.7800 -0.5600 0.0000 C 0 0 0 0 0 0 2.1000 0.1800 0.0000 C 0 0 0 0 0 0 1.1300 -0.0300 0.0000 C 0 0 0 0 0 0 3.7600 -0.3500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (6533) ST036692 > (6533) C15H17NO > (6533) 227.306121826172 > (6533) > (6533) 82 > (6533) E > (6533) 8 > (6533) MyriaScreenII > (6533) http://myriascreen.com/ > (6533) N(Cc1c(CO)cccc1)c1ccc(cc1)C > (6533) (2-{[(4-methylphenyl)amino]methyl}phenyl)methan-1-ol > (6533) 2 > (6533) 4 > (6533) 4 > (6533) -4.21094465255737 > (6533) 3.99118685722351 > (6533) 1 > (6533) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.7600 0.0000 C 0 0 0 0 0 0 0.4300 -0.2600 0.0000 C 0 0 0 0 0 0 1.3000 -0.7600 0.0000 C 0 0 0 0 0 0 2.1600 -0.2600 0.0000 C 0 0 0 0 0 0 2.1600 0.7400 0.0000 O 0 0 0 0 0 0 3.0200 1.2400 0.0000 C 0 0 0 0 0 0 3.0300 -0.7600 0.0000 C 0 0 0 0 0 0 3.0300 -1.7600 0.0000 C 0 0 0 0 0 0 2.1600 -2.2600 0.0000 C 0 0 0 0 0 0 1.2900 -1.7600 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2600 0.0000 O 0 0 0 0 0 0 -0.4400 2.2600 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 11 1 0 2 3 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 18 2 0 12 13 1 0 12 15 2 0 13 14 1 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (6534) ST036695 > (6534) C16H16O2 > (6534) 240.301834106445 > (6534) > (6534) 82 > (6534) F > (6534) 8 > (6534) MyriaScreenII > (6534) http://myriascreen.com/ > (6534) C(=C\c1c(OC)cccc1)/c1c(OC)cccc1 > (6534) 1-[(1E)-2-(2-methoxyphenyl)vinyl]-2-methoxybenzene > (6534) 2 > (6534) 4 > (6534) 4 > (6534) -4.72086048126221 > (6534) 5.22278356552124 > (6534) 2 > (6534) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.9700 -0.5400 0.0000 C 0 0 0 0 0 0 1.5600 0.2700 0.0000 C 0 0 0 0 0 0 0.9800 1.0900 0.0000 N 0 0 0 0 0 0 0.0300 0.7700 0.0000 C 0 0 0 0 0 0 0.0200 -0.2300 0.0000 S 0 0 0 0 0 0 -0.8400 1.2800 0.0000 N 0 0 0 0 0 0 -1.8400 1.2700 0.0000 C 0 0 0 0 0 0 -2.3500 2.1400 0.0000 O 0 0 0 0 0 0 -2.3300 0.4100 0.0000 C 0 0 0 0 0 0 -3.3200 0.4100 0.0000 C 0 0 0 0 0 0 -3.8200 -0.4700 0.0000 C 0 0 0 0 0 0 -3.3000 -1.3300 0.0000 C 0 0 0 0 0 0 -2.3000 -1.3100 0.0000 C 0 0 0 0 0 0 -1.8200 -0.4400 0.0000 C 0 0 0 0 0 0 2.5600 0.1600 0.0000 C 0 0 0 0 0 0 2.9500 -0.7600 0.0000 C 0 0 0 0 0 0 2.3600 -1.5700 0.0000 C 0 0 0 0 0 0 1.3700 -1.4500 0.0000 C 0 0 0 0 0 0 0.7600 -2.2500 0.0000 O 0 0 0 0 0 0 3.4500 -1.6300 0.0000 C 0 0 0 0 0 0 3.8200 -0.2600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 1 0 16 20 1 0 16 21 1 0 17 18 1 0 18 19 2 0 M END > (6535) ST036745 > (6535) C16H16N2O2S > (6535) 300.381317138672 > (6535) > (6535) 82 > (6535) G > (6535) 8 > (6535) MyriaScreenII > (6535) http://myriascreen.com/ > (6535) c12c(nc(s1)NC(=O)c1ccccc1)CC(CC2=O)(C)C > (6535) N-(5,5-dimethyl-7-oxo(4,5,6-trihydrobenzothiazol-2-yl))benzamide > (6535) 4 > (6535) 4 > (6535) 0 > (6535) -4.26308298110962 > (6535) 3.19412899017334 > (6535) 2 > (6535) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 3.9000 -0.6500 0.0000 S 0 0 0 0 0 0 4.7600 -0.1400 0.0000 N 0 0 0 0 0 0 5.6200 -0.6400 0.0000 C 0 0 0 0 0 0 6.4900 -0.1400 0.0000 C 0 0 0 0 0 0 6.4900 0.8600 0.0000 C 0 0 0 0 0 0 5.6100 1.3600 0.0000 C 0 0 0 0 0 0 4.7500 0.8600 0.0000 C 0 0 0 0 0 0 3.0300 -0.1400 0.0000 C 0 0 0 0 0 0 2.1600 -0.6500 0.0000 C 0 0 0 0 0 0 1.3000 -0.1400 0.0000 C 0 0 0 0 0 0 1.3100 0.8500 0.0000 C 0 0 0 0 0 0 0.4500 1.3500 0.0000 N 0 0 0 0 0 0 -0.4200 0.8500 0.0000 C 0 0 0 0 0 0 -0.4200 -0.1400 0.0000 O 0 0 0 0 0 0 -1.2800 1.3500 0.0000 C 0 0 0 0 0 0 -2.1500 0.8500 0.0000 S 0 0 0 0 0 0 -3.0100 1.3500 0.0000 C 0 0 0 0 0 0 -3.8800 0.8500 0.0000 C 0 0 0 0 0 0 -4.7500 1.3600 0.0000 C 0 0 0 0 0 0 -5.6100 0.8500 0.0000 C 0 0 0 0 0 0 -5.6100 -0.1400 0.0000 C 0 0 0 0 0 0 -4.7500 -0.6500 0.0000 C 0 0 0 0 0 0 -3.8800 -0.1400 0.0000 C 0 0 0 0 0 0 -6.4900 -0.6600 0.0000 C 0 0 0 0 0 0 2.1700 1.3600 0.0000 C 0 0 0 0 0 0 3.0300 0.8500 0.0000 C 0 0 0 0 0 0 4.6000 -1.3600 0.0000 O 0 0 0 0 0 0 3.1900 -1.3600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 27 2 0 1 28 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 2 0 8 26 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 25 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 25 26 2 0 M END > (6536) ST036769 > (6536) C21H26N2O3S2 > (6536) 418.581115722656 > (6536) > (6536) 82 > (6536) H > (6536) 8 > (6536) MyriaScreenII > (6536) http://myriascreen.com/ > (6536) S(N1CCCCC1)(c1ccc(NC(=O)CSCc2ccc(cc2)C)cc1)(=O)=O > (6536) 2-[(4-methylphenyl)methylthio]-N-[4-(piperidylsulfonyl)phenyl]acetamide > (6536) 5 > (6536) 4 > (6536) 3 > (6536) -5.5512375831604 > (6536) 5.54831075668335 > (6536) 3 > (6536) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 1.1000 -0.5300 0.0000 C 0 0 0 0 0 0 1.5000 -1.4500 0.0000 C 0 0 0 0 0 0 2.4900 -1.6600 0.0000 N 0 0 0 0 0 0 0.7900 -2.1000 0.0000 S 0 0 0 0 0 0 -0.0900 -1.6200 0.0000 C 0 0 0 0 0 0 0.1200 -0.6300 0.0000 C 0 0 0 0 0 0 -0.7900 -0.2300 0.0000 C 0 0 0 0 0 0 -1.5900 -0.8200 0.0000 C 0 0 0 0 0 0 -2.4900 -0.4200 0.0000 C 0 0 0 0 0 0 -2.6200 0.5700 0.0000 C 0 0 0 0 0 0 -1.8200 1.1600 0.0000 C 0 0 0 0 0 0 -0.8900 0.7600 0.0000 C 0 0 0 0 0 0 -1.0200 -2.0600 0.0000 C 0 0 0 0 0 0 -1.8200 -1.4700 0.0000 C 0 0 0 0 0 0 1.6100 0.3600 0.0000 C 0 0 0 0 0 0 2.6200 0.3700 0.0000 O 0 0 0 0 0 0 3.1400 -0.5000 0.0000 C 0 0 0 0 0 0 4.1200 -0.4800 0.0000 C 0 0 0 0 0 0 1.1000 1.2300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 13 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 1 0 M END > (6537) ST037148 > (6537) C15H17NO2S > (6537) 275.371520996094 > (6537) > (6537) 82 > (6537) A > (6537) 9 > (6537) MyriaScreenII > (6537) http://myriascreen.com/ > (6537) c1(c(sc(c1c1ccccc1)CC)N)C(=O)OCC > (6537) ethyl 2-amino-5-ethyl-4-phenylthiophene-3-carboxylate > (6537) 3 > (6537) 4 > (6537) 4 > (6537) -4.63902950286865 > (6537) 4.92504930496216 > (6537) 2 > (6537) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 0.0700 -1.3500 0.0000 C 0 0 0 0 0 0 -0.8000 -0.8500 0.0000 C 0 0 0 0 0 0 -1.6600 -1.3500 0.0000 C 0 0 0 0 0 0 -1.6600 -2.3600 0.0000 C 0 0 0 0 0 0 -2.5300 -2.8500 0.0000 C 0 0 0 0 0 0 -3.4000 -2.3600 0.0000 C 0 0 0 0 0 0 -3.4000 -1.3500 0.0000 C 0 0 0 0 0 0 -2.5300 -0.8500 0.0000 C 0 0 0 0 0 0 -2.5300 0.1600 0.0000 O 0 0 0 0 0 0 -4.3900 -2.5000 0.0000 C 0 0 0 0 0 0 -3.9100 -3.2300 0.0000 C 0 0 0 0 0 0 -0.8000 -2.8500 0.0000 N 0 0 0 0 0 0 0.0700 -2.3600 0.0000 C 0 0 0 0 0 0 0.9400 -2.8700 0.0000 C 0 0 0 0 0 0 -0.8000 0.1600 0.0000 C 0 0 0 0 0 0 0.0700 0.6500 0.0000 C 0 0 0 0 0 0 0.0700 1.6600 0.0000 C 0 0 0 0 0 0 -0.8000 2.1500 0.0000 C 0 0 0 0 0 0 -1.6600 1.6600 0.0000 C 0 0 0 0 0 0 -1.6600 0.6500 0.0000 C 0 0 0 0 0 0 -0.6000 3.1300 0.0000 O 0 0 0 0 0 0 0.3900 3.2300 0.0000 C 0 0 0 0 0 0 0.8000 2.3200 0.0000 O 0 0 0 0 0 0 0.9400 -0.8500 0.0000 C 0 0 0 0 0 0 0.9400 0.1600 0.0000 O 0 0 0 0 0 0 1.8000 -1.3400 0.0000 N 0 0 0 0 0 0 2.6500 -0.8500 0.0000 C 0 0 0 0 0 0 2.6500 0.1500 0.0000 C 0 0 0 0 0 0 3.5000 0.6500 0.0000 C 0 0 0 0 0 0 4.3800 0.1700 0.0000 C 0 0 0 0 0 0 4.3800 -0.8300 0.0000 C 0 0 0 0 0 0 3.5200 -1.3400 0.0000 C 0 0 0 0 0 0 3.5200 -2.3300 0.0000 O 0 0 0 0 0 0 4.3900 -2.8300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 24 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 10 1 0 6 11 1 0 7 8 1 0 8 9 2 0 12 13 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 23 1 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 22 23 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 27 32 2 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 1 0 M END > (6538) ST037623 > (6538) C27H28N2O5 > (6538) 460.52978515625 > (6538) > (6538) 82 > (6538) B > (6538) 9 > (6538) MyriaScreenII > (6538) http://myriascreen.com/ > (6538) C=1(C(C=2C(CC(CC2NC1C)(C)C)=O)c1cc2OCOc2cc1)C(Nc1c(OC)cccc1)=O > (6538) (4-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2,7,7-trimethyl-5-oxo(3-1,4,6,7,8-pentah ydroquinolyl))-N-(2-methoxyphenyl)carboxamide > (6538) 7 > (6538) 4 > (6538) 3 > (6538) -5.56607437133789 > (6538) 5.36911487579346 > (6538) 5 > (6538) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -3.3500 1.2900 0.0000 C 0 0 0 0 0 0 -3.8500 0.4200 0.0000 C 0 0 0 0 0 0 -3.3600 -0.4300 0.0000 O 0 0 0 0 0 0 -2.3700 -0.4300 0.0000 C 0 0 0 0 0 0 -1.8900 -1.2500 0.0000 C 0 0 0 0 0 0 -0.9300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4500 -0.4300 0.0000 C 0 0 0 0 0 0 0.4900 -0.4300 0.0000 C 0 0 0 0 0 0 0.9800 0.3900 0.0000 S 0 0 0 0 0 0 1.9300 0.3900 0.0000 C 0 0 0 0 0 0 2.4100 -0.4300 0.0000 C 0 0 0 0 0 0 3.3700 -0.4300 0.0000 C 0 0 0 0 0 0 3.8100 -1.2900 0.0000 O 0 0 0 0 0 0 3.8500 0.4300 0.0000 O 0 0 0 0 0 0 0.9800 -1.2500 0.0000 N 0 0 0 0 0 0 -0.9300 0.3900 0.0000 C 0 0 0 0 0 0 -1.8900 0.3900 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 16 1 0 8 9 1 0 8 15 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 1 0 12 14 2 0 16 17 2 0 M END > (6539) ST037659 > (6539) C12H15NO3S > (6539) 253.322036743164 > (6539) > (6539) 82 > (6539) C > (6539) 9 > (6539) MyriaScreenII > (6539) http://myriascreen.com/ > (6539) CCOc1ccc(C2NC(C(=O)O)CS2)cc1 > (6539) 2-(4-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid > (6539) 4 > (6539) 4 > (6539) 3 > (6539) -3.48950672149658 > (6539) 2.14097166061401 > (6539) 3 > (6539) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.8300 -0.5100 0.0000 C 0 0 0 0 0 0 -0.9700 -1.0100 0.0000 C 0 0 0 0 0 0 -0.9700 -2.0000 0.0000 O 0 0 0 0 0 0 -0.1100 -0.5200 0.0000 N 0 0 0 0 0 0 0.7600 -1.0200 0.0000 C 0 0 0 0 0 0 1.6500 -0.5300 0.0000 C 0 0 0 0 0 0 2.5200 -1.0200 0.0000 C 0 0 0 0 0 0 3.3700 -0.5300 0.0000 C 0 0 0 0 0 0 3.3700 0.4900 0.0000 C 0 0 0 0 0 0 2.5200 1.0000 0.0000 C 0 0 0 0 0 0 1.6500 0.4900 0.0000 C 0 0 0 0 0 0 4.2200 0.9900 0.0000 C 0 0 0 0 0 0 5.0800 0.5000 0.0000 C 0 0 0 0 0 0 4.2200 2.0000 0.0000 C 0 0 0 0 0 0 -2.6400 -0.9700 0.0000 N 0 0 0 0 0 0 -3.4600 -0.5100 0.0000 C 0 0 0 0 0 0 -3.4600 0.4300 0.0000 C 0 0 0 0 0 0 -4.2700 0.8800 0.0000 C 0 0 0 0 0 0 -5.0800 0.4300 0.0000 C 0 0 0 0 0 0 -5.0800 -0.5100 0.0000 C 0 0 0 0 0 0 -4.2700 -0.9700 0.0000 C 0 0 0 0 0 0 -1.8300 0.4300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 22 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 14 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 22 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (6540) ST037741 > (6540) C18H19N3O > (6540) 293.368469238281 > (6540) > (6540) 82 > (6540) D > (6540) 9 > (6540) MyriaScreenII > (6540) http://myriascreen.com/ > (6540) c1(nc2ccccc2[nH]1)C(NCc1ccc(cc1)C(C)C)=O > (6540) benzimidazol-2-yl-N-{[4-(methylethyl)phenyl]methyl}carboxamide > (6540) 4 > (6540) 4 > (6540) 1 > (6540) -4.72588157653809 > (6540) 4.73146152496338 > (6540) 1 > (6540) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0400 1.9100 0.0000 C 0 0 0 0 0 0 -0.3400 0.9500 0.0000 C 0 0 0 0 0 0 -1.2900 0.6400 0.0000 C 0 0 0 0 0 0 0.4700 0.3700 0.0000 N 0 0 0 0 0 0 1.2800 0.9700 0.0000 C 0 0 0 0 0 0 0.9500 1.9200 0.0000 C 0 0 0 0 0 0 2.2300 0.6800 0.0000 O 0 0 0 0 0 0 0.4800 -0.6300 0.0000 C 0 0 0 0 0 0 -0.3700 -1.1300 0.0000 C 0 0 0 0 0 0 -0.3600 -2.1400 0.0000 C 0 0 0 0 0 0 0.5100 -2.6300 0.0000 C 0 0 0 0 0 0 1.3600 -2.1100 0.0000 C 0 0 0 0 0 0 1.3500 -1.1100 0.0000 C 0 0 0 0 0 0 0.5100 -3.6300 0.0000 F 0 0 0 0 0 0 -0.6400 2.7200 0.0000 C 0 0 0 0 0 0 -1.6400 2.5900 0.0000 O 0 0 0 0 0 0 -2.2300 3.3900 0.0000 C 0 0 0 0 0 0 -0.2400 3.6300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 1 0 15 18 2 0 16 17 1 0 M END > (6541) ST037823 > (6541) C13H12FNO3 > (6541) 249.241622924805 > (6541) > (6541) 82 > (6541) E > (6541) 9 > (6541) MyriaScreenII > (6541) http://myriascreen.com/ > (6541) C1(=C(N(c2ccc(cc2)F)C(C1)=O)C)C(=O)OC > (6541) methyl 1-(4-fluorophenyl)-2-methyl-5-oxo-2-pyrroline-3-carboxylate > (6541) 4 > (6541) 4 > (6541) 2 > (6541) -3.57416081428528 > (6541) 1.6872855424881 > (6541) 3 > (6541) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -3.0100 -0.4300 0.0000 C 0 0 0 0 0 0 -2.5100 -1.2900 0.0000 C 0 0 0 0 0 0 -1.5000 -1.2900 0.0000 C 0 0 0 0 0 0 -0.9900 -0.4300 0.0000 C 0 0 0 0 0 0 -1.5000 0.4300 0.0000 C 0 0 0 0 0 0 -2.5100 0.4300 0.0000 C 0 0 0 0 0 0 -1.0000 1.2900 0.0000 O 0 0 0 0 0 0 -0.0100 1.2900 0.0000 C 0 0 0 0 0 0 0.0100 -0.4300 0.0000 N 0 0 0 0 0 0 0.5100 0.4300 0.0000 C 0 0 0 0 0 0 1.5100 0.4300 0.0000 C 0 0 0 0 0 0 2.0200 1.3000 0.0000 O 0 0 0 0 0 0 3.0100 1.3000 0.0000 C 0 0 0 0 0 0 2.0100 -0.4300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 2 0 12 13 1 0 M END > (6542) ST037893 > (6542) C10H13NO3 > (6542) 195.218154907227 > (6542) > (6542) 82 > (6542) F > (6542) 9 > (6542) MyriaScreenII > (6542) http://myriascreen.com/ > (6542) c1ccc(NCC(=O)OC)c(OC)c1 > (6542) methyl 2-[(2-methoxyphenyl)amino]acetate > (6542) 4 > (6542) 4 > (6542) 4 > (6542) -3.22991895675659 > (6542) 1.50722920894623 > (6542) 3 > (6542) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.2100 0.0100 0.0000 C 0 0 0 0 0 0 -1.2100 0.0100 0.0000 C 0 0 0 0 0 0 -0.7100 0.8700 0.0000 O 0 0 0 0 0 0 -0.7300 -0.8700 0.0000 N 0 0 0 0 0 0 0.2100 -0.8700 0.0000 C 0 0 0 0 0 0 0.7200 0.0200 0.0000 C 0 0 0 0 0 0 1.7100 0.0200 0.0000 C 0 0 0 0 0 0 2.2300 -0.8700 0.0000 C 0 0 0 0 0 0 1.7300 -1.7200 0.0000 C 0 0 0 0 0 0 0.7200 -1.7200 0.0000 C 0 0 0 0 0 0 3.2200 -0.8700 0.0000 N 0 0 0 0 0 0 3.7200 -0.0100 0.0000 C 0 0 0 0 0 0 4.7300 -0.0100 0.0000 C 0 0 0 0 0 0 5.2300 -0.8700 0.0000 O 0 0 0 0 0 0 4.7100 -1.7400 0.0000 C 0 0 0 0 0 0 3.7200 -1.7400 0.0000 C 0 0 0 0 0 0 2.1500 0.9000 0.0000 Cl 0 0 0 0 0 0 -2.7200 0.8800 0.0000 C 0 0 0 0 0 0 -3.7200 0.8800 0.0000 C 0 0 0 0 0 0 -4.2400 0.0100 0.0000 C 0 0 0 0 0 0 -3.7400 -0.8700 0.0000 C 0 0 0 0 0 0 -2.7300 -0.8700 0.0000 C 0 0 0 0 0 0 -4.2300 -1.7300 0.0000 F 0 0 0 0 0 0 -5.2300 0.0100 0.0000 F 0 0 0 0 0 0 -2.2200 1.7400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 22 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 7 17 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 2 0 18 25 1 0 19 20 1 0 20 21 2 0 20 24 1 0 21 22 1 0 21 23 1 0 M END > (6543) ST037925 > (6543) C17H14Cl2F2N2O2 > (6543) 387.212646484375 > (6543) > (6543) 82 > (6543) G > (6543) 9 > (6543) MyriaScreenII > (6543) http://myriascreen.com/ > (6543) c1(C(Nc2cc(Cl)c(cc2)N2CCOCC2)=O)c(cc(c(c1)F)F)Cl > (6543) (2-chloro-4,5-difluorophenyl)-N-(3-chloro-4-morpholin-4-ylphenyl)carboxamide > (6543) 4 > (6543) 4 > (6543) 1 > (6543) -4.65500926971436 > (6543) 4.05734062194824 > (6543) 2 > (6543) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.7400 1.6100 0.0000 C 0 0 0 0 0 0 0.7400 0.5500 0.0000 C 0 0 0 0 0 0 0.7400 -0.3100 0.0000 C 0 0 0 0 0 0 -0.0900 -0.8100 0.0000 C 0 0 0 0 0 0 -0.0900 -1.8200 0.0000 C 0 0 0 0 0 0 0.7600 -2.2900 0.0000 C 0 0 0 0 0 0 1.6200 -1.8200 0.0000 C 0 0 0 0 0 0 1.6200 -0.8100 0.0000 C 0 0 0 0 0 0 1.7800 0.5500 0.0000 C 0 0 0 0 0 0 2.2800 -0.3100 0.0000 C 0 0 0 0 0 0 3.3000 -0.3100 0.0000 C 0 0 0 0 0 0 3.7900 0.5500 0.0000 C 0 0 0 0 0 0 3.3000 1.4400 0.0000 C 0 0 0 0 0 0 2.3100 1.4400 0.0000 C 0 0 0 0 0 0 -0.2800 0.5500 0.0000 O 0 0 0 0 0 0 1.5400 2.1800 0.0000 O 0 0 0 0 0 0 -0.1300 2.1800 0.0000 N 0 0 0 0 0 0 -0.1300 3.1100 0.0000 C 0 0 0 0 0 0 -1.0100 3.5800 0.0000 C 0 0 0 0 0 0 -1.0100 4.5800 0.0000 C 0 0 0 0 0 0 -0.1300 5.0800 0.0000 C 0 0 0 0 0 0 0.7600 4.5800 0.0000 C 0 0 0 0 0 0 0.7600 3.5800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 17 1 0 2 3 1 0 2 9 1 0 2 15 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (6544) ST037949 > (6544) C19H16N2O2 > (6544) 304.348327636719 > (6544) > (6544) 82 > (6544) H > (6544) 9 > (6544) MyriaScreenII > (6544) http://myriascreen.com/ > (6544) C(C(c1ccccc1)(c1ccccc1)O)(Nc1ncccc1)=O > (6544) 2-hydroxy-2,2-diphenyl-N-(2-pyridyl)acetamide > (6544) 4 > (6544) 4 > (6544) 2 > (6544) -4.52278852462769 > (6544) 4.01379776000977 > (6544) 2 > (6544) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 0.2200 0.8700 0.0000 C 0 0 0 0 0 0 -0.2600 0.0100 0.0000 C 0 0 0 0 0 0 0.2500 -0.8500 0.0000 C 0 0 0 0 0 0 1.2300 -0.8500 0.0000 C 0 0 0 0 0 0 1.7100 0.0100 0.0000 N 0 0 0 0 0 0 1.2300 0.8700 0.0000 C 0 0 0 0 0 0 2.7100 0.0200 0.0000 C 0 0 0 0 0 0 3.1900 0.8700 0.0000 C 0 0 0 0 0 0 4.1700 0.9900 0.0000 S 0 0 0 0 0 0 4.3700 1.9500 0.0000 C 0 0 0 0 0 0 3.5100 2.4200 0.0000 C 0 0 0 0 0 0 2.7800 1.7600 0.0000 C 0 0 0 0 0 0 -0.2600 -1.7200 0.0000 C 0 0 0 0 0 0 -1.2400 -1.7200 0.0000 O 0 0 0 0 0 0 0.2600 -2.5700 0.0000 O 0 0 0 0 0 0 -0.2400 -3.4300 0.0000 C 0 0 0 0 0 0 -1.2900 0.0000 0.0000 C 0 0 0 0 0 0 -1.8100 0.8800 0.0000 C 0 0 0 0 0 0 -2.8400 0.8700 0.0000 C 0 0 0 0 0 0 -3.3400 -0.0200 0.0000 C 0 0 0 0 0 0 -2.8200 -0.9200 0.0000 C 0 0 0 0 0 0 -1.7900 -0.9100 0.0000 C 0 0 0 0 0 0 -4.3700 -0.0400 0.0000 Cl 0 0 0 0 0 0 -3.3500 1.7400 0.0000 F 0 0 0 0 0 0 -0.2700 1.7200 0.0000 C 0 0 0 0 0 0 -1.2500 1.7100 0.0000 O 0 0 0 0 0 0 0.2200 2.5700 0.0000 O 0 0 0 0 0 0 -0.2700 3.4300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 25 1 0 2 3 1 0 2 17 1 0 3 4 2 0 3 13 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 2 0 13 15 1 0 15 16 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 20 23 1 0 21 22 2 0 25 26 2 0 25 27 1 0 27 28 1 0 M END > (6545) ST038086 > (6545) C20H17ClFNO4S > (6545) 421.876434326172 > (6545) > (6545) 82 > (6545) A > (6545) 10 > (6545) MyriaScreenII > (6545) http://myriascreen.com/ > (6545) C=1(C(C(C(=O)OC)=CN(C1)Cc1sccc1)c1cc(F)c(cc1)Cl)C(=O)OC > (6545) methyl 4-(4-chloro-3-fluorophenyl)-5-(methoxycarbonyl)-1-(2-thienylmethyl)-1,4 -dihydropyridine-3-carboxylate > (6545) 5 > (6545) 4 > (6545) 6 > (6545) -5.35752582550049 > (6545) 5.22607803344727 > (6545) 4 > (6545) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.9800 0.0000 C 0 0 0 0 0 0 -0.8500 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8500 0.5200 0.0000 C 0 0 0 0 0 0 -1.7200 1.0100 0.0000 C 0 0 0 0 0 0 -2.5700 0.5200 0.0000 Cl 0 0 0 0 0 0 -1.7200 2.0100 0.0000 C 0 0 0 0 0 0 -0.8500 2.5000 0.0000 C 0 0 0 0 0 0 0.0100 2.0300 0.0000 C 0 0 0 0 0 0 0.0100 1.0100 0.0000 C 0 0 0 0 0 0 -1.7200 -0.9800 0.0000 C 0 0 0 0 0 0 -1.7400 -1.9700 0.0000 C 0 0 0 0 0 0 -0.8500 -2.4800 0.0000 N 0 0 0 0 0 0 0.0000 -1.9900 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 1.7500 -1.9900 0.0000 C 0 0 0 0 0 0 1.7500 -0.9700 0.0000 C 0 0 0 0 0 0 0.8700 -0.4700 0.0000 C 0 0 0 0 0 0 2.6100 -0.4700 0.0000 C 0 0 0 0 0 0 2.6100 -2.4900 0.0000 C 0 0 0 0 0 0 -2.6100 -2.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 17 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 9 2 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 19 1 0 16 17 2 0 16 18 1 0 M END > (6546) ST038092 > (6546) C17H16ClNO > (6546) 285.772888183594 > (6546) > (6546) 82 > (6546) B > (6546) 10 > (6546) MyriaScreenII > (6546) http://myriascreen.com/ > (6546) c12C(c3c(Cl)cccc3)CC(Nc1cc(c(c2)C)C)=O > (6546) 4-(2-chlorophenyl)-6,7-dimethyl-1,3,4-trihydroquinolin-2-one > (6546) 2 > (6546) 4 > (6546) 1 > (6546) -4.87471723556519 > (6546) 5.53475761413574 > (6546) 1 > (6546) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.8700 -0.2700 0.0000 N 0 0 0 0 0 0 1.7400 0.2100 0.0000 C 0 0 0 0 0 0 1.7400 1.2100 0.0000 C 0 0 0 0 0 0 0.8700 1.7200 0.0000 S 0 0 0 0 0 0 0.0100 1.2100 0.0000 C 0 0 0 0 0 0 0.0100 0.2100 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2700 0.0000 C 0 0 0 0 0 0 -1.7300 0.2100 0.0000 C 0 0 0 0 0 0 -1.7300 1.2100 0.0000 C 0 0 0 0 0 0 -0.8700 1.7200 0.0000 C 0 0 0 0 0 0 2.6000 1.7200 0.0000 C 0 0 0 0 0 0 3.4900 1.2100 0.0000 C 0 0 0 0 0 0 3.4900 0.2100 0.0000 C 0 0 0 0 0 0 2.6000 -0.2700 0.0000 C 0 0 0 0 0 0 4.3600 -0.2900 0.0000 Cl 0 0 0 0 0 0 0.8700 -1.2100 0.0000 C 0 0 0 0 0 0 0.0300 -1.7200 0.0000 O 0 0 0 0 0 0 1.7400 -1.7000 0.0000 C 0 0 0 0 0 0 1.7600 -2.6900 0.0000 N 0 0 0 0 0 0 2.6500 -3.1700 0.0000 C 0 0 0 0 0 0 2.6800 -4.1800 0.0000 C 0 0 0 0 0 0 3.5700 -4.6500 0.0000 C 0 0 0 0 0 0 3.6000 -5.6600 0.0000 N 0 0 0 0 0 0 2.7400 -6.2000 0.0000 C 0 0 0 0 0 0 1.8500 -5.7200 0.0000 C 0 0 0 0 0 0 1.8200 -4.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 16 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 11 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 M END > (6547) ST038245 > (6547) C20H16ClN3OS > (6547) 381.885345458984 > (6547) > (6547) 82 > (6547) C > (6547) 10 > (6547) MyriaScreenII > (6547) http://myriascreen.com/ > (6547) N1(c2c(ccc(c2)Cl)Sc2c1cccc2)C(=O)CNCc1cnccc1 > (6547) 1-(2-chlorophenothiazin-10-yl)-2-[(3-pyridylmethyl)amino]ethan-1-one > (6547) 4 > (6547) 4 > (6547) 4 > (6547) -4.75429582595825 > (6547) 3.42685294151306 > (6547) 1 > (6547) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.4800 -0.4400 0.0000 N 0 0 0 0 0 0 -2.4800 0.5400 0.0000 C 0 0 0 0 0 0 -1.6000 1.0600 0.0000 C 0 0 0 0 0 0 -0.7700 0.5400 0.0000 C 0 0 0 0 0 0 -0.0300 0.9700 0.0000 N 0 0 0 0 0 0 0.7600 0.6000 0.0000 C 0 0 0 0 0 0 0.7600 -0.3900 0.0000 C 0 0 0 0 0 0 1.6000 -0.8600 0.0000 C 0 0 0 0 0 0 2.4500 -0.3900 0.0000 N 0 0 0 0 0 0 2.4500 0.6000 0.0000 C 0 0 0 0 0 0 1.6000 1.0800 0.0000 C 0 0 0 0 0 0 3.4300 0.1500 0.0000 C 0 0 0 0 0 0 2.4500 1.5200 0.0000 C 0 0 0 0 0 0 0.5200 -1.4400 0.0000 C 0 0 0 0 0 0 2.3900 -1.4300 0.0000 C 0 0 0 0 0 0 -0.7700 -0.4400 0.0000 C 0 0 0 0 0 0 -1.6000 -0.9400 0.0000 C 0 0 0 0 0 0 -0.6900 -1.4500 0.0000 C 0 0 0 0 0 0 -2.4800 -1.6000 0.0000 C 0 0 0 0 0 0 -3.4300 0.0000 0.0000 C 0 0 0 0 0 0 -2.4800 1.6000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 1 0 2 3 1 0 2 20 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 8 14 1 0 8 15 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 16 17 1 0 17 18 1 0 17 19 1 0 M END > (6548) ST038264 > (6548) C18H37N3 > (6548) 295.511993408203 > (6548) > (6548) 82 > (6548) D > (6548) 10 > (6548) MyriaScreenII > (6548) http://myriascreen.com/ > (6548) N1C(CC(CC1(C)C)NC1CC(C)(C)NC(C1)(C)C)(C)C > (6548) bis(2,2,6,6-tetramethyl-4-piperidyl)amine > (6548) 3 > (6548) 4 > (6548) 2 > (6548) -4.39233732223511 > (6548) 3.64811491966248 > (6548) 0 > (6548) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 2.0300 -1.4900 0.0000 C 0 0 0 0 0 0 2.5600 -2.2500 0.0000 N 0 0 0 0 0 0 2.1600 -3.1100 0.0000 C 0 0 0 0 0 0 1.2400 -3.2000 0.0000 O 0 0 0 0 0 0 1.0800 -1.5900 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.2000 0.0000 C 0 0 0 0 0 0 0.9600 -0.4300 0.0000 C 0 0 0 0 0 0 2.7100 -3.9300 0.0000 O 0 0 0 0 0 0 3.5000 -2.1600 0.0000 C 0 0 0 0 0 0 3.8800 -1.3000 0.0000 C 0 0 0 0 0 0 3.3400 -0.5200 0.0000 C 0 0 0 0 0 0 2.4000 -0.6100 0.0000 C 0 0 0 0 0 0 1.8600 0.1600 0.0000 C 0 0 0 0 0 0 2.2300 1.0200 0.0000 C 0 0 0 0 0 0 3.1700 1.1200 0.0000 C 0 0 0 0 0 0 3.7100 0.3500 0.0000 C 0 0 0 0 0 0 2.9700 -1.4000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 1 18 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 9 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (6549) ST038384 > (6549) C15H19NO2 > (6549) 245.321395874023 > (6549) > (6549) 82 > (6549) E > (6549) 10 > (6549) MyriaScreenII > (6549) http://myriascreen.com/ > (6549) N12C(C(OC1=O)(CC)C)(c1c(CC2)cccc1)C > (6549) 10-ethyl-10,10a-dimethyl-5,6,7,10a-tetrahydro-1,3-oxazolidino[4,3-a]isoquinoli n-8-one > (6549) 3 > (6549) 4 > (6549) 1 > (6549) -4.59643268585205 > (6549) 4.80153226852417 > (6549) 2 > (6549) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.4900 -1.1100 0.0000 N 0 0 0 0 0 0 -0.6900 -0.5000 0.0000 C 0 0 0 0 0 0 -1.0100 0.4400 0.0000 C 0 0 0 0 0 0 -2.0200 0.4400 0.0000 C 0 0 0 0 0 0 -2.3400 -0.5600 0.0000 C 0 0 0 0 0 0 -3.3200 -0.7400 0.0000 C 0 0 0 0 0 0 -4.0100 -0.0500 0.0000 C 0 0 0 0 0 0 -3.7100 0.9500 0.0000 C 0 0 0 0 0 0 -2.7200 1.1500 0.0000 C 0 0 0 0 0 0 -0.3900 1.2400 0.0000 C 0 0 0 0 0 0 0.5900 1.1200 0.0000 C 0 0 0 0 0 0 1.1900 1.9200 0.0000 N 0 0 0 0 0 0 2.1700 1.7800 0.0000 C 0 0 0 0 0 0 2.6000 0.8400 0.0000 C 0 0 0 0 0 0 2.0200 0.0700 0.0000 C 0 0 0 0 0 0 2.4300 -0.8400 0.0000 C 0 0 0 0 0 0 1.8500 -1.6600 0.0000 O 0 0 0 0 0 0 2.2200 -2.5900 0.0000 C 0 0 0 0 0 0 3.4100 -0.9500 0.0000 C 0 0 0 0 0 0 4.0100 -0.1800 0.0000 C 0 0 0 0 0 0 3.5800 0.7200 0.0000 C 0 0 0 0 0 0 2.7700 2.5900 0.0000 O 0 0 0 0 0 0 0.2500 -0.7600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 23 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 22 2 0 14 15 1 0 14 21 2 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 1 0 19 20 2 0 20 21 1 0 M END > (6550) ST038698 > (6550) C19H20N2O2 > (6550) 308.380065917969 > (6550) > (6550) 82 > (6550) F > (6550) 10 > (6550) MyriaScreenII > (6550) http://myriascreen.com/ > (6550) [nH]1c(c(CCNC(c2cc(OC)ccc2)=O)c2c1cccc2)C > (6550) (3-methoxyphenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide > (6550) 4 > (6550) 4 > (6550) 5 > (6550) -4.89192819595337 > (6550) 4.85829067230225 > (6550) 2 > (6550) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.5800 -1.8500 0.0000 N 0 0 0 0 0 0 -0.7800 -1.2200 0.0000 C 0 0 0 0 0 0 -1.1000 -0.2900 0.0000 C 0 0 0 0 0 0 -2.1100 -0.2900 0.0000 C 0 0 0 0 0 0 -2.4100 -1.2800 0.0000 C 0 0 0 0 0 0 -3.4000 -1.4800 0.0000 C 0 0 0 0 0 0 -4.1000 -0.7800 0.0000 C 0 0 0 0 0 0 -3.7800 0.2200 0.0000 C 0 0 0 0 0 0 -2.8000 0.4100 0.0000 C 0 0 0 0 0 0 -0.4800 0.5000 0.0000 C 0 0 0 0 0 0 0.5000 0.3800 0.0000 C 0 0 0 0 0 0 1.1000 1.1800 0.0000 N 0 0 0 0 0 0 2.0700 1.0400 0.0000 C 0 0 0 0 0 0 2.5000 0.1000 0.0000 C 0 0 0 0 0 0 3.5000 -0.0200 0.0000 C 0 0 0 0 0 0 4.1000 0.8000 0.0000 F 0 0 0 0 0 0 3.9100 -0.9100 0.0000 C 0 0 0 0 0 0 3.3100 -1.6900 0.0000 C 0 0 0 0 0 0 2.3300 -1.5700 0.0000 C 0 0 0 0 0 0 1.9400 -0.6600 0.0000 C 0 0 0 0 0 0 2.6900 1.8500 0.0000 O 0 0 0 0 0 0 0.1800 -1.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 22 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 21 2 0 14 15 2 0 14 20 1 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (6551) ST038711 > (6551) C18H17FN2O > (6551) 296.344268798828 > (6551) > (6551) 82 > (6551) G > (6551) 10 > (6551) MyriaScreenII > (6551) http://myriascreen.com/ > (6551) [nH]1c(c(CCNC(c2c(F)cccc2)=O)c2c1cccc2)C > (6551) (2-fluorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide > (6551) 3 > (6551) 4 > (6551) 4 > (6551) -4.87582492828369 > (6551) 5.15626239776611 > (6551) 1 > (6551) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.3800 -0.8100 0.0000 C 0 0 0 0 0 0 1.3900 -0.8100 0.0000 C 0 0 0 0 0 0 1.6700 -1.7600 0.0000 N 0 0 0 0 0 0 0.8500 -2.3800 0.0000 O 0 0 0 0 0 0 0.0500 -1.7600 0.0000 N 0 0 0 0 0 0 1.9800 0.0200 0.0000 N 0 0 0 0 0 0 -0.2000 -0.0100 0.0000 C 0 0 0 0 0 0 0.1900 0.9100 0.0000 C 0 0 0 0 0 0 -0.3900 1.7200 0.0000 C 0 0 0 0 0 0 -1.3900 1.6000 0.0000 C 0 0 0 0 0 0 -1.7800 0.6800 0.0000 C 0 0 0 0 0 0 -1.1800 -0.1000 0.0000 C 0 0 0 0 0 0 -1.9800 2.3800 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 7 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 M END > (6552) ST038798 > (6552) C8H6ClN3O > (6552) 195.607955932617 > (6552) > (6552) 82 > (6552) H > (6552) 10 > (6552) MyriaScreenII > (6552) http://myriascreen.com/ > (6552) c1(c(non1)N)c1ccc(cc1)Cl > (6552) 4-(4-chlorophenyl)-1,2,5-oxadiazole-3-ylamine > (6552) 4 > (6552) 4 > (6552) 0 > (6552) -3.37005829811096 > (6552) 2.52628302574158 > (6552) 1 > (6552) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.5700 -1.5300 0.0000 N 0 0 0 0 0 0 -0.7700 -0.9500 0.0000 C 0 0 0 0 0 0 -1.0600 -0.0200 0.0000 C 0 0 0 0 0 0 -2.0600 -0.0200 0.0000 C 0 0 0 0 0 0 -2.3900 -0.9500 0.0000 C 0 0 0 0 0 0 -3.3400 -1.1800 0.0000 C 0 0 0 0 0 0 -4.0100 -0.4400 0.0000 C 0 0 0 0 0 0 -3.7100 0.4900 0.0000 C 0 0 0 0 0 0 -2.7300 0.7200 0.0000 C 0 0 0 0 0 0 -0.4700 0.8000 0.0000 C 0 0 0 0 0 0 0.5300 0.6600 0.0000 C 0 0 0 0 0 0 1.1200 1.5000 0.0000 N 0 0 0 0 0 0 2.1200 1.4300 0.0000 C 0 0 0 0 0 0 2.5400 0.5100 0.0000 C 0 0 0 0 0 0 2.0000 -0.3200 0.0000 C 0 0 0 0 0 0 2.4500 -1.1900 0.0000 C 0 0 0 0 0 0 3.4500 -1.2900 0.0000 C 0 0 0 0 0 0 4.0100 -0.4800 0.0000 C 0 0 0 0 0 0 3.5700 0.4300 0.0000 C 0 0 0 0 0 0 3.9100 -2.2300 0.0000 F 0 0 0 0 0 0 2.7000 2.2300 0.0000 O 0 0 0 0 0 0 0.1800 -1.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 22 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 21 2 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 M END > (6553) ST038804 > (6553) C18H17FN2O > (6553) 296.344268798828 > (6553) > (6553) 82 > (6553) A > (6553) 11 > (6553) MyriaScreenII > (6553) http://myriascreen.com/ > (6553) [nH]1c(c(CCNC(c2ccc(cc2)F)=O)c2c1cccc2)C > (6553) (4-fluorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide > (6553) 3 > (6553) 4 > (6553) 3 > (6553) -4.7870078086853 > (6553) 4.86088275909424 > (6553) 1 > (6553) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.9600 -1.8500 0.0000 N 0 0 0 0 0 0 -2.1800 -1.2400 0.0000 C 0 0 0 0 0 0 -2.4800 -0.2900 0.0000 C 0 0 0 0 0 0 -3.5000 -0.2900 0.0000 C 0 0 0 0 0 0 -3.8100 -1.2900 0.0000 C 0 0 0 0 0 0 -4.7900 -1.5000 0.0000 C 0 0 0 0 0 0 -5.4900 -0.8000 0.0000 C 0 0 0 0 0 0 -5.1900 0.2000 0.0000 C 0 0 0 0 0 0 -4.1900 0.4000 0.0000 C 0 0 0 0 0 0 -1.8600 0.4900 0.0000 C 0 0 0 0 0 0 -0.9000 0.3700 0.0000 C 0 0 0 0 0 0 -0.2900 1.1800 0.0000 N 0 0 0 0 0 0 0.6900 1.0400 0.0000 C 0 0 0 0 0 0 1.3000 1.8500 0.0000 O 0 0 0 0 0 0 1.1100 0.1200 0.0000 C 0 0 0 0 0 0 2.0900 0.1200 0.0000 C 0 0 0 0 0 0 2.5200 -0.8000 0.0000 C 0 0 0 0 0 0 3.5100 -0.8600 0.0000 C 0 0 0 0 0 0 4.0900 -0.0200 0.0000 C 0 0 0 0 0 0 3.6600 0.8700 0.0000 C 0 0 0 0 0 0 2.6900 0.9100 0.0000 C 0 0 0 0 0 0 5.0700 -0.1100 0.0000 O 0 0 0 0 0 0 5.4900 -0.9900 0.0000 C 0 0 0 0 0 0 -1.2200 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 24 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 M END > (6554) ST038805 > (6554) C20H22N2O2 > (6554) 322.406951904297 > (6554) > (6554) 82 > (6554) B > (6554) 11 > (6554) MyriaScreenII > (6554) http://myriascreen.com/ > (6554) [nH]1c(c(CCNC(=O)Cc2ccc(cc2)OC)c2c1cccc2)C > (6554) 2-(4-methoxyphenyl)-N-[2-(2-methylindol-3-yl)ethyl]acetamide > (6554) 4 > (6554) 4 > (6554) 4 > (6554) -5.1131534576416 > (6554) 5.30459594726563 > (6554) 2 > (6554) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 2.3100 -2.2900 0.0000 N 0 0 0 0 0 0 2.8900 -1.5000 0.0000 C 0 0 0 0 0 0 2.3100 -0.6800 0.0000 C 0 0 0 0 0 0 1.3600 -0.9900 0.0000 C 0 0 0 0 0 0 1.3600 -1.9900 0.0000 C 0 0 0 0 0 0 0.4900 -2.4800 0.0000 C 0 0 0 0 0 0 -0.3600 -1.9900 0.0000 C 0 0 0 0 0 0 -0.3600 -0.9900 0.0000 C 0 0 0 0 0 0 0.4900 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2500 -0.5000 0.0000 O 0 0 0 0 0 0 -1.2800 0.5100 0.0000 C 0 0 0 0 0 0 -2.1400 0.9900 0.0000 C 0 0 0 0 0 0 -2.1500 1.9900 0.0000 C 0 0 0 0 0 0 -3.0200 2.4800 0.0000 C 0 0 0 0 0 0 -3.8900 1.9700 0.0000 C 0 0 0 0 0 0 -3.8800 0.9700 0.0000 C 0 0 0 0 0 0 -2.9900 0.4800 0.0000 C 0 0 0 0 0 0 2.6200 0.2800 0.0000 C 0 0 0 0 0 0 1.9400 1.0100 0.0000 C 0 0 0 0 0 0 2.2300 1.9600 0.0000 N 0 0 0 0 0 0 3.8900 -1.5300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 21 1 0 3 4 1 0 3 18 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 1 0 19 20 1 0 M END > (6555) ST038837 > (6555) C18H20N2O > (6555) 280.369689941406 > (6555) > (6555) 82 > (6555) C > (6555) 11 > (6555) MyriaScreenII > (6555) http://myriascreen.com/ > (6555) [nH]1c(c(CCN)c2c1ccc(OCc1ccccc1)c2)C > (6555) 2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethylamine > (6555) 3 > (6555) 4 > (6555) 4 > (6555) -4.60997867584229 > (6555) 4.38296508789063 > (6555) 1 > (6555) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.1300 -1.2100 0.0000 C 0 0 0 0 0 0 -2.1300 -0.2600 0.0000 N 0 0 0 0 0 0 -1.2800 0.2300 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2600 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2300 0.0000 O 0 0 0 0 0 0 0.4300 0.2300 0.0000 N 0 0 0 0 0 0 1.2700 -0.2600 0.0000 C 0 0 0 0 0 0 2.1200 0.2600 0.0000 C 0 0 0 0 0 0 2.9700 -0.2400 0.0000 O 0 0 0 0 0 0 3.8100 0.2100 0.0000 C 0 0 0 0 0 0 4.6800 -0.2600 0.0000 C 0 0 0 0 0 0 5.4900 0.2100 0.0000 C 0 0 0 0 0 0 5.4900 1.1800 0.0000 C 0 0 0 0 0 0 4.6800 1.7000 0.0000 C 0 0 0 0 0 0 3.8100 1.1800 0.0000 C 0 0 0 0 0 0 -1.2800 1.2000 0.0000 C 0 0 0 0 0 0 -2.9900 1.2000 0.0000 C 0 0 0 0 0 0 -2.9900 0.2300 0.0000 C 0 0 0 0 0 0 -2.9400 -1.7000 0.0000 N 0 0 0 0 0 0 -2.9000 -2.7400 0.0000 C 0 0 0 0 0 0 -2.0200 -3.2100 0.0000 C 0 0 0 0 0 0 -1.9800 -4.1700 0.0000 C 0 0 0 0 0 0 -2.7900 -4.6700 0.0000 C 0 0 0 0 0 0 -3.6700 -4.1900 0.0000 C 0 0 0 0 0 0 -3.7100 -3.2400 0.0000 C 0 0 0 0 0 0 -1.3200 -1.6900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 26 2 0 2 3 1 0 2 18 1 0 3 4 1 0 3 16 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 17 18 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (6556) ST038878 > (6556) C20H23N3O3 > (6556) 353.421051025391 > (6556) > (6556) 82 > (6556) D > (6556) 11 > (6556) MyriaScreenII > (6556) http://myriascreen.com/ > (6556) C(N1C(C(=O)NCCOc2ccccc2)CCC1)(Nc1ccccc1)=O > (6556) N-phenyl{2-[N-(2-phenoxyethyl)carbamoyl]pyrrolidinyl}carboxamide > (6556) 6 > (6556) 4 > (6556) 4 > (6556) -5.07190942764282 > (6556) 5.14433574676514 > (6556) 3 > (6556) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.8400 -1.3500 0.0000 C 0 0 0 0 0 0 -0.1200 -1.1000 0.0000 C 0 0 0 0 0 0 -0.6500 -1.9400 0.0000 N 0 0 0 0 0 0 -0.0100 -2.7100 0.0000 O 0 0 0 0 0 0 0.9100 -2.3400 0.0000 N 0 0 0 0 0 0 -0.3900 -0.1300 0.0000 N 0 0 0 0 0 0 -1.3600 0.1300 0.0000 C 0 0 0 0 0 0 -1.6200 1.1000 0.0000 N 0 0 0 0 0 0 -0.9900 1.8600 0.0000 N 0 0 0 0 0 0 -1.5400 2.7100 0.0000 N 0 0 0 0 0 0 -2.5100 2.4500 0.0000 N 0 0 0 0 0 0 -2.5600 1.4600 0.0000 C 0 0 0 0 0 0 1.6200 -0.7200 0.0000 C 0 0 0 0 0 0 1.4500 0.2700 0.0000 O 0 0 0 0 0 0 2.5600 -1.0700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 13 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 13 15 1 0 M END > (6557) ST038888 > (6557) C5H5N7O3 > (6557) 211.140075683594 > (6557) > (6557) 82 > (6557) E > (6557) 11 > (6557) MyriaScreenII > (6557) http://myriascreen.com/ > (6557) c1(c(non1)NCn1nnnc1)C(=O)O > (6557) 4-[(1,2,3,4-tetraazolylmethyl)amino]-1,2,5-oxadiazole-3-carboxylic acid > (6557) 10 > (6557) 4 > (6557) 4 > (6557) -1.89443147182465 > (6557) -1.90457391738892 > (6557) 3 > (6557) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.2100 -1.4200 0.0000 N 0 0 0 0 0 0 -1.3900 -0.9400 0.0000 C 0 0 0 0 0 0 -1.3900 0.0900 0.0000 N 0 0 0 0 0 0 -2.2100 0.5700 0.0000 C 0 0 0 0 0 0 -3.0600 0.0900 0.0000 C 0 0 0 0 0 0 -3.0600 -0.9400 0.0000 C 0 0 0 0 0 0 -3.8900 -1.4700 0.0000 N 0 0 0 0 0 0 -2.2100 1.5500 0.0000 O 0 0 0 0 0 0 -0.4900 -1.4500 0.0000 S 0 0 0 0 0 0 0.3400 -0.9700 0.0000 C 0 0 0 0 0 0 0.3400 0.0100 0.0000 C 0 0 0 0 0 0 1.2100 0.5300 0.0000 N 0 0 0 0 0 0 2.1500 -0.0300 0.0000 C 0 0 0 0 0 0 3.0100 0.4800 0.0000 C 0 0 0 0 0 0 3.8900 -0.0300 0.0000 C 0 0 0 0 0 0 3.8900 -1.0300 0.0000 C 0 0 0 0 0 0 3.0100 -1.5500 0.0000 C 0 0 0 0 0 0 2.1500 -1.0300 0.0000 C 0 0 0 0 0 0 -0.5200 0.4800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 19 2 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (6558) ST039096 > (6558) C12H18N4O2S > (6558) 282.366668701172 > (6558) > (6558) 82 > (6558) F > (6558) 11 > (6558) MyriaScreenII > (6558) http://myriascreen.com/ > (6558) n1c(nc(cc1N)O)SCC(NC1CCCCC1)=O > (6558) 2-(6-amino-4-hydroxypyrimidin-2-ylthio)-N-cyclohexylacetamide > (6558) 6 > (6558) 4 > (6558) 5 > (6558) -3.4391827583313 > (6558) 1.64799928665161 > (6558) 2 > (6558) 4 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.8000 -0.4300 0.0000 C 0 0 0 0 0 0 0.2000 -0.4300 0.0000 N 0 0 0 0 0 0 0.7100 -1.2800 0.0000 C 0 0 0 0 0 0 1.6800 -1.2800 0.0000 C 0 0 0 0 0 0 2.1800 -2.1300 0.0000 C 0 0 0 0 0 0 3.1900 -2.1600 0.0000 N 0 0 0 0 0 0 3.6900 -1.2800 0.0000 C 0 0 0 0 0 0 3.1900 -0.4300 0.0000 C 0 0 0 0 0 0 2.1800 -0.4300 0.0000 C 0 0 0 0 0 0 0.2000 -2.1600 0.0000 O 0 0 0 0 0 0 -1.3000 0.4500 0.0000 C 0 0 0 0 0 0 -0.8200 1.3100 0.0000 N 0 0 0 0 0 0 0.1900 1.3400 0.0000 C 0 0 0 0 0 0 0.6600 2.2100 0.0000 C 0 0 0 0 0 0 0.1400 3.0700 0.0000 O 0 0 0 0 0 0 -0.8300 3.0400 0.0000 C 0 0 0 0 0 0 -1.3200 2.1600 0.0000 C 0 0 0 0 0 0 -2.3100 0.4500 0.0000 C 0 0 0 0 0 0 -2.8100 -0.4300 0.0000 C 0 0 0 0 0 0 -2.3100 -1.2800 0.0000 C 0 0 0 0 0 0 -2.8100 -2.1900 0.0000 C 0 0 0 0 0 0 -1.9300 -2.6900 0.0000 F 0 0 0 0 0 0 -3.6900 -1.6900 0.0000 F 0 0 0 0 0 0 -3.3100 -3.0700 0.0000 F 0 0 0 0 0 0 -1.3000 -1.2800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 25 2 0 2 3 1 0 3 4 1 0 3 10 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 11 12 1 0 11 18 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 25 1 0 21 22 1 0 21 23 1 0 21 24 1 0 M END > (6559) ST039315 > (6559) C17H16F3N3O2 > (6559) 351.328277587891 > (6559) > (6559) 82 > (6559) G > (6559) 11 > (6559) MyriaScreenII > (6559) http://myriascreen.com/ > (6559) c1(NC(c2cnccc2)=O)c(N2CCOCC2)ccc(C(F)(F)F)c1 > (6559) N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-pyridylcarboxamide > (6559) 5 > (6559) 4 > (6559) 1 > (6559) -3.96744227409363 > (6559) 2.02945876121521 > (6559) 2 > (6559) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 2.6400 0.4200 0.0000 C 0 0 0 0 0 0 3.3200 1.1700 0.0000 N 0 0 0 0 0 0 4.2100 0.7500 0.0000 O 0 0 0 0 0 0 4.1100 -0.2300 0.0000 C 0 0 0 0 0 0 3.1500 -0.4200 0.0000 C 0 0 0 0 0 0 4.8500 -0.8800 0.0000 C 0 0 0 0 0 0 1.6500 0.4400 0.0000 N 0 0 0 0 0 0 1.1400 -0.4400 0.0000 C 0 0 0 0 0 0 1.6500 -1.3100 0.0000 O 0 0 0 0 0 0 0.1500 -0.4400 0.0000 C 0 0 0 0 0 0 -0.3500 0.4400 0.0000 O 0 0 0 0 0 0 -1.3600 0.4400 0.0000 C 0 0 0 0 0 0 -1.8500 -0.4400 0.0000 C 0 0 0 0 0 0 -2.8500 -0.4600 0.0000 C 0 0 0 0 0 0 -3.3600 0.4400 0.0000 C 0 0 0 0 0 0 -2.8600 1.3100 0.0000 C 0 0 0 0 0 0 -1.8500 1.3100 0.0000 C 0 0 0 0 0 0 -4.3600 0.4500 0.0000 C 0 0 0 0 0 0 -4.8500 -0.4200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 7 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 18 19 1 0 M END > (6560) ST039346 > (6560) C14H16N2O3 > (6560) 260.292724609375 > (6560) > (6560) 82 > (6560) H > (6560) 11 > (6560) MyriaScreenII > (6560) http://myriascreen.com/ > (6560) c1(noc(c1)C)NC(=O)COc1ccc(cc1)CC > (6560) 2-(4-ethylphenoxy)-N-(5-methylisoxazol-3-yl)acetamide > (6560) 5 > (6560) 4 > (6560) 2 > (6560) -3.88416719436646 > (6560) 2.68115258216858 > (6560) 3 > (6560) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 1.6400 0.6100 0.0000 C 0 0 0 0 0 0 0.6300 0.6100 0.0000 C 0 0 0 0 0 0 0.3300 -0.3400 0.0000 C 0 0 0 0 0 0 1.1400 -0.9300 0.0000 O 0 0 0 0 0 0 1.9500 -0.3400 0.0000 N 0 0 0 0 0 0 -0.5400 -0.8400 0.0000 C 0 0 0 0 0 0 -1.4100 -0.3400 0.0000 C 0 0 0 0 0 0 -2.2700 -0.8400 0.0000 C 0 0 0 0 0 0 -2.2700 -1.8400 0.0000 C 0 0 0 0 0 0 -1.4100 -2.3400 0.0000 C 0 0 0 0 0 0 -0.5400 -1.8400 0.0000 C 0 0 0 0 0 0 -3.1400 -2.3400 0.0000 Cl 0 0 0 0 0 0 -1.4100 0.6600 0.0000 Cl 0 0 0 0 0 0 2.1400 1.4800 0.0000 C 0 0 0 0 0 0 3.1400 1.4800 0.0000 O 0 0 0 0 0 0 1.6400 2.3400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 14 1 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 13 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 14 15 1 0 14 16 2 0 M END > (6561) L482544 > (6561) C10H5Cl2NO3 > (6561) 258.060028076172 > (6561) > (6561) 83 > (6561) A > (6561) 2 > (6561) MyriaScreenII > (6561) http://myriascreen.com/ > (6561) c1(cc(on1)c1c(cc(cc1)Cl)Cl)C(O)=O > (6561) 5-(2,4-dichlorophenyl)isoxazole-3-carboxylic acid > (6561) 4 > (6561) 4 > (6561) 3 > (6561) -3.62722063064575 > (6561) 2.91398119926453 > (6561) 3 > (6561) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.6400 1.1100 0.0000 C 0 0 0 0 0 0 0.6300 1.1100 0.0000 C 0 0 0 0 0 0 0.3300 0.1600 0.0000 C 0 0 0 0 0 0 1.1400 -0.4300 0.0000 O 0 0 0 0 0 0 1.9500 0.1600 0.0000 N 0 0 0 0 0 0 -0.5400 -0.3400 0.0000 C 0 0 0 0 0 0 -1.4100 0.1600 0.0000 C 0 0 0 0 0 0 -2.2700 -0.3400 0.0000 C 0 0 0 0 0 0 -2.2700 -1.3400 0.0000 C 0 0 0 0 0 0 -1.4100 -1.8400 0.0000 C 0 0 0 0 0 0 -0.5400 -1.3400 0.0000 C 0 0 0 0 0 0 -1.4100 -2.8400 0.0000 F 0 0 0 0 0 0 -3.1400 -1.8400 0.0000 Cl 0 0 0 0 0 0 -1.4100 1.1600 0.0000 Cl 0 0 0 0 0 0 2.1400 1.9800 0.0000 C 0 0 0 0 0 0 3.1400 1.9800 0.0000 O 0 0 0 0 0 0 1.6400 2.8400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 15 1 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 14 1 0 8 9 2 0 9 10 1 0 9 13 1 0 10 11 2 0 10 12 1 0 15 16 1 0 15 17 2 0 M END > (6562) L482552 > (6562) C10H4Cl2FNO3 > (6562) 276.050506591797 > (6562) > (6562) 83 > (6562) B > (6562) 2 > (6562) MyriaScreenII > (6562) http://myriascreen.com/ > (6562) c1(cc(on1)c1c(cc(c(c1)F)Cl)Cl)C(O)=O > (6562) 5-(2,4-dichloro-5-fluorophenyl)isoxazole-3-carboxylic acid > (6562) 4 > (6562) 4 > (6562) 3 > (6562) -3.63232851028442 > (6562) 2.88610768318176 > (6562) 3 > (6562) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -2.4500 -0.1400 0.0000 C 0 0 0 0 0 0 -2.7100 -1.1000 0.0000 C 0 0 0 0 0 0 -1.8700 -1.6500 0.0000 S 0 0 0 0 0 0 -1.1000 -1.0300 0.0000 C 0 0 0 0 0 0 -1.4500 -0.0900 0.0000 C 0 0 0 0 0 0 -0.1000 -1.0300 0.0000 C 0 0 0 0 0 0 0.2100 -0.0800 0.0000 C 0 0 0 0 0 0 1.2200 -0.0800 0.0000 C 0 0 0 0 0 0 1.5300 -1.0300 0.0000 N 0 0 0 0 0 0 0.7200 -1.6200 0.0000 O 0 0 0 0 0 0 1.7100 0.7900 0.0000 C 0 0 0 0 0 0 2.7100 0.7900 0.0000 O 0 0 0 0 0 0 1.2100 1.6500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 11 12 1 0 11 13 2 0 M END > (6563) L482587 > (6563) C8H5NO3S > (6563) 195.198638916016 > (6563) > (6563) 83 > (6563) C > (6563) 2 > (6563) MyriaScreenII > (6563) http://myriascreen.com/ > (6563) c1cc(sc1)c1cc(no1)C(O)=O > (6563) 5-(2-thienyl)isoxazole-3-carboxylic acid > (6563) 4 > (6563) 4 > (6563) 3 > (6563) -3.03140115737915 > (6563) 1.58773994445801 > (6563) 3 > (6563) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 1.6300 1.0400 0.0000 C 0 0 0 0 0 0 0.6300 1.0400 0.0000 C 0 0 0 0 0 0 0.3300 0.0900 0.0000 C 0 0 0 0 0 0 1.1400 -0.5000 0.0000 O 0 0 0 0 0 0 1.9500 0.0900 0.0000 N 0 0 0 0 0 0 -0.5400 -0.4100 0.0000 C 0 0 0 0 0 0 -1.4100 0.0900 0.0000 C 0 0 0 0 0 0 -2.2700 -0.4100 0.0000 C 0 0 0 0 0 0 -2.2700 -1.4100 0.0000 C 0 0 0 0 0 0 -1.4100 -1.9100 0.0000 C 0 0 0 0 0 0 -0.5400 -1.4100 0.0000 C 0 0 0 0 0 0 -3.1300 -1.9100 0.0000 Cl 0 0 0 0 0 0 2.1300 1.9100 0.0000 C 0 0 0 0 0 0 3.1300 1.9100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 13 1 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 1 0 M END > (6564) L482714 > (6564) C10H8ClNO2 > (6564) 209.631759643555 > (6564) > (6564) 83 > (6564) D > (6564) 2 > (6564) MyriaScreenII > (6564) http://myriascreen.com/ > (6564) c1(cc(on1)c1ccc(cc1)Cl)CO > (6564) [5-(4-chlorophenyl)isoxazol-3-yl]methan-1-ol > (6564) 3 > (6564) 4 > (6564) 2 > (6564) -3.40187859535217 > (6564) 2.15835976600647 > (6564) 2 > (6564) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.0900 -0.9600 0.0000 C 0 0 0 0 0 0 -0.9100 -0.9600 0.0000 C 0 0 0 0 0 0 -1.2200 -1.9100 0.0000 C 0 0 0 0 0 0 -0.4100 -2.5000 0.0000 O 0 0 0 0 0 0 0.4000 -1.9100 0.0000 N 0 0 0 0 0 0 -2.0900 -2.4100 0.0000 N 0 0 0 0 0 0 0.5900 -0.1000 0.0000 C 0 0 0 0 0 0 1.5900 -0.1000 0.0000 C 0 0 0 0 0 0 2.0900 0.7700 0.0000 C 0 0 0 0 0 0 1.5900 1.6400 0.0000 C 0 0 0 0 0 0 0.5900 1.6400 0.0000 C 0 0 0 0 0 0 0.0900 0.7700 0.0000 C 0 0 0 0 0 0 2.0900 2.5000 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 7 1 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 M END > (6565) L482927 > (6565) C9H7FN2O > (6565) 178.165863037109 > (6565) > (6565) 83 > (6565) E > (6565) 2 > (6565) MyriaScreenII > (6565) http://myriascreen.com/ > (6565) c1(cc(on1)N)c1ccc(cc1)F > (6565) 3-(4-fluorophenyl)isoxazole-5-ylamine > (6565) 3 > (6565) 4 > (6565) 0 > (6565) -3.09104251861572 > (6565) 1.6486405134201 > (6565) 1 > (6565) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.0900 -0.5300 0.0000 C 0 0 0 0 0 0 -0.9100 -0.5300 0.0000 C 0 0 0 0 0 0 -1.2200 -1.4800 0.0000 C 0 0 0 0 0 0 -0.4100 -2.0700 0.0000 O 0 0 0 0 0 0 0.4000 -1.4800 0.0000 N 0 0 0 0 0 0 -2.0900 -1.9800 0.0000 N 0 0 0 0 0 0 0.5900 0.3400 0.0000 C 0 0 0 0 0 0 1.5900 0.3400 0.0000 C 0 0 0 0 0 0 2.0900 1.2000 0.0000 C 0 0 0 0 0 0 1.5900 2.0700 0.0000 C 0 0 0 0 0 0 0.5900 2.0700 0.0000 C 0 0 0 0 0 0 0.0900 1.2000 0.0000 C 0 0 0 0 0 0 -0.9100 1.2000 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 7 1 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 M END > (6566) L482951 > (6566) C9H7FN2O > (6566) 178.165863037109 > (6566) > (6566) 83 > (6566) F > (6566) 2 > (6566) MyriaScreenII > (6566) http://myriascreen.com/ > (6566) c1(cc(on1)N)c1ccccc1F > (6566) 3-(2-fluorophenyl)isoxazole-5-ylamine > (6566) 3 > (6566) 4 > (6566) 1 > (6566) -3.0929844379425 > (6566) 1.65093433856964 > (6566) 1 > (6566) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 0.2400 -0.4600 0.0000 C 0 0 0 0 0 0 -0.7700 -0.4600 0.0000 C 0 0 0 0 0 0 -1.0700 -1.4100 0.0000 C 0 0 0 0 0 0 -0.2600 -1.9900 0.0000 O 0 0 0 0 0 0 0.5500 -1.4100 0.0000 N 0 0 0 0 0 0 -1.9400 -1.9100 0.0000 N 0 0 0 0 0 0 0.7400 0.4100 0.0000 C 0 0 0 0 0 0 1.7300 0.5200 0.0000 O 0 0 0 0 0 0 1.9400 1.4900 0.0000 C 0 0 0 0 0 0 1.0700 1.9900 0.0000 C 0 0 0 0 0 0 0.3300 1.3200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 7 1 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 M END > (6567) L482986 > (6567) C7H6N2O2 > (6567) 150.136917114258 > (6567) > (6567) 83 > (6567) G > (6567) 2 > (6567) MyriaScreenII > (6567) http://myriascreen.com/ > (6567) c1(cc(on1)N)c1occc1 > (6567) 3-(2-furyl)isoxazole-5-ylamine > (6567) 4 > (6567) 4 > (6567) 1 > (6567) -2.69158244132996 > (6567) 0.756916105747223 > (6567) 2 > (6567) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 0.2400 -0.4600 0.0000 C 0 0 0 0 0 0 -0.7700 -0.4600 0.0000 C 0 0 0 0 0 0 -1.0700 -1.4100 0.0000 C 0 0 0 0 0 0 -0.2600 -1.9900 0.0000 O 0 0 0 0 0 0 0.5500 -1.4100 0.0000 N 0 0 0 0 0 0 -1.9400 -1.9100 0.0000 N 0 0 0 0 0 0 0.7400 0.4100 0.0000 C 0 0 0 0 0 0 1.7300 0.5200 0.0000 S 0 0 0 0 0 0 1.9400 1.4900 0.0000 C 0 0 0 0 0 0 1.0700 1.9900 0.0000 C 0 0 0 0 0 0 0.3300 1.3200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 7 1 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 M END > (6568) L482994 > (6568) C7H6N2OS > (6568) 166.203521728516 > (6568) > (6568) 83 > (6568) H > (6568) 2 > (6568) MyriaScreenII > (6568) http://myriascreen.com/ > (6568) c1(cc(on1)N)c1sccc1 > (6568) 3-(2-thienyl)isoxazole-5-ylamine > (6568) 3 > (6568) 4 > (6568) 1 > (6568) -2.93049454689026 > (6568) 1.27562963962555 > (6568) 1 > (6568) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.9500 0.1600 0.0000 C 0 0 0 0 0 0 -1.9500 -0.8400 0.0000 C 0 0 0 0 0 0 -1.0900 -1.3400 0.0000 C 0 0 0 0 0 0 -0.2200 -0.8400 0.0000 C 0 0 0 0 0 0 -0.2200 0.1600 0.0000 C 0 0 0 0 0 0 -1.0900 0.6600 0.0000 C 0 0 0 0 0 0 0.7300 0.4700 0.0000 C 0 0 0 0 0 0 1.3200 -0.3400 0.0000 C 0 0 0 0 0 0 0.7300 -1.1500 0.0000 S 0 0 0 0 0 0 2.3200 -0.3400 0.0000 C 0 0 0 0 0 0 2.8200 0.5300 0.0000 O 0 0 0 0 0 0 2.8200 -1.2000 0.0000 O 0 0 0 0 0 0 1.2300 1.3400 0.0000 Cl 0 0 0 0 0 0 -2.8200 -1.3400 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 M END > (6569) L499129 > (6569) C9H4ClFO2S > (6569) 230.646667480469 > (6569) > (6569) 83 > (6569) A > (6569) 3 > (6569) MyriaScreenII > (6569) http://myriascreen.com/ > (6569) c1c(cc2c(c1)c(c(s2)C(=O)O)Cl)F > (6569) 3-chloro-6-fluorobenzo[b]thiophene-2-carboxylic acid > (6569) 2 > (6569) 4 > (6569) 2 > (6569) -3.73297882080078 > (6569) 3.4459228515625 > (6569) 2 > (6569) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.9300 -0.0800 0.0000 C 0 0 0 0 0 0 -0.9200 -0.0900 0.0000 C 0 0 0 0 0 0 -0.6200 -1.0400 0.0000 C 0 0 0 0 0 0 -1.4400 -1.6200 0.0000 S 0 0 0 0 0 0 -2.2400 -1.0300 0.0000 C 0 0 0 0 0 0 0.3200 -1.3600 0.0000 N 0 0 0 0 0 0 -0.3400 0.7200 0.0000 C 0 0 0 0 0 0 -0.7400 1.6200 0.0000 O 0 0 0 0 0 0 0.6600 0.6100 0.0000 C 0 0 0 0 0 0 1.1500 -0.2700 0.0000 S 0 0 0 0 0 0 2.1300 -0.0700 0.0000 C 0 0 0 0 0 0 2.2400 0.9300 0.0000 C 0 0 0 0 0 0 1.3300 1.3400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 2 7 1 0 3 4 1 0 3 6 1 0 4 5 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 M END > (6570) L499188 > (6570) C9H7NOS2 > (6570) 209.292724609375 > (6570) > (6570) 83 > (6570) B > (6570) 3 > (6570) MyriaScreenII > (6570) http://myriascreen.com/ > (6570) c1c(c(sc1)N)C(=O)c1sccc1 > (6570) 2-amino(3-thienyl) 2-thienyl ketone > (6570) 2 > (6570) 4 > (6570) 2 > (6570) -3.40062165260315 > (6570) 2.10105085372925 > (6570) 1 > (6570) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 1.2500 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.9600 0.0000 C 0 0 0 0 0 0 0.4200 1.9200 0.0000 O 0 0 0 0 0 0 2.9100 0.4800 0.0000 C 0 0 0 0 0 0 2.9100 -0.4800 0.0000 C 0 0 0 0 0 0 2.0800 -0.9600 0.0000 O 0 0 0 0 0 0 0.4200 -1.9200 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.9600 0.0000 C 0 0 0 0 0 0 -2.9100 -0.9600 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (6571) R100641 > (6571) C12H10ClNO2 > (6571) 235.669647216797 > (6571) > (6571) 83 > (6571) C > (6571) 3 > (6571) MyriaScreenII > (6571) http://myriascreen.com/ > (6571) c12c(n(c3c(c1=O)CCO3)C)cc(cc2)Cl > (6571) 7-chloro-9-methyl-2,3,9-trihydrofurano[2,3-b]quinolin-4-one > (6571) 3 > (6571) 4 > (6571) 0 > (6571) -3.5537703037262 > (6571) 1.84036433696747 > (6571) 2 > (6571) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.4000 1.1700 0.0000 N 0 0 0 0 0 0 -0.4000 0.2300 0.0000 C 0 0 0 0 0 0 -1.2100 -0.2300 0.0000 N 0 0 0 0 0 0 -2.0200 0.2300 0.0000 C 0 0 0 0 0 0 -2.0200 1.1700 0.0000 C 0 0 0 0 0 0 -2.8300 1.6400 0.0000 C 0 0 0 0 0 0 -3.6400 1.1700 0.0000 C 0 0 0 0 0 0 -3.6400 0.2300 0.0000 C 0 0 0 0 0 0 -2.8300 -0.2300 0.0000 C 0 0 0 0 0 0 0.4000 -0.2300 0.0000 N 0 0 0 0 0 0 1.2100 0.2300 0.0000 C 0 0 0 0 0 0 1.2100 1.1700 0.0000 C 0 0 0 0 0 0 2.0200 -0.2300 0.0000 C 0 0 0 0 0 0 2.0200 -1.1700 0.0000 C 0 0 0 0 0 0 2.8300 -1.6400 0.0000 C 0 0 0 0 0 0 3.6400 -1.1700 0.0000 C 0 0 0 0 0 0 3.6400 -0.2300 0.0000 C 0 0 0 0 0 0 2.8300 0.2300 0.0000 C 0 0 0 0 0 0 -1.8100 -1.0900 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (6572) R101036 > (6572) C15H12ClN3 > (6572) 269.733184814453 > (6572) > (6572) 83 > (6572) D > (6572) 3 > (6572) MyriaScreenII > (6572) http://myriascreen.com/ > (6572) n12c(nc3c1cccc3)[nH]c(c2)c1ccccc1.Cl > (6572) 2-phenyl-4-imidazolino[1,2-a]benzimidazole, chloride > (6572) 3 > (6572) 4 > (6572) 0 > (6572) -5.0123815536499 > (6572) 5.97348594665527 > (6572) 0 > (6572) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.1500 1.8300 0.0000 C 0 0 0 0 0 0 -1.1500 0.8900 0.0000 C 0 0 0 0 0 0 -0.3300 0.4200 0.0000 N 0 0 0 0 0 0 0.4800 0.8900 0.0000 C 0 0 0 0 0 0 0.4900 1.8300 0.0000 C 0 0 0 0 0 0 1.2300 2.4200 0.0000 C 0 0 0 0 0 0 2.1500 2.2000 0.0000 C 0 0 0 0 0 0 2.5500 1.3500 0.0000 C 0 0 0 0 0 0 2.1400 0.5000 0.0000 N 0 0 0 0 0 0 1.2200 0.2900 0.0000 C 0 0 0 0 0 0 0.9400 -0.6100 0.0000 N 0 0 0 0 0 0 2.5100 -1.0900 0.0000 N 0 0 0 0 0 0 2.7800 -0.1900 0.0000 N 0 0 0 0 0 0 -0.3300 -0.5300 0.0000 C 0 0 0 0 0 0 -1.1500 -1.0000 0.0000 C 0 0 0 0 0 0 -1.1500 -1.9500 0.0000 N 0 0 0 0 0 0 -0.3300 -2.4200 0.0000 C 0 0 0 0 0 0 -1.9600 -2.4200 0.0000 C 0 0 0 0 0 0 -1.9700 0.4200 0.0000 C 0 0 0 0 0 0 -2.7800 0.8900 0.0000 C 0 0 0 0 0 0 -2.7800 1.8300 0.0000 C 0 0 0 0 0 0 -1.9700 2.3100 0.0000 C 0 0 0 0 0 0 0.3300 -1.6500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 14 1 0 4 5 2 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (6573) R101052 > (6573) C16H21ClN6 > (6573) 332.835876464844 > (6573) > (6573) 83 > (6573) E > (6573) 3 > (6573) MyriaScreenII > (6573) http://myriascreen.com/ > (6573) c12c(n(c3c2CCCn2c3nnn2)CCN(C)C)cccc1.Cl > (6573) (2-(5H,6H,7H-indolo[3,2-e]1,2,3,4-tetraazolo[1,5-f]azepin-12-yl)ethyl)dimethyl amine, chloride > (6573) 6 > (6573) 4 > (6573) 2 > (6573) -4.99142169952393 > (6573) 4.66799545288086 > (6573) 0 > (6573) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.4100 -0.4300 0.0000 N 0 0 0 0 0 0 0.4100 0.0500 0.0000 C 0 0 0 0 0 0 1.2400 -0.4300 0.0000 C 0 0 0 0 0 0 2.0600 0.0500 0.0000 C 0 0 0 0 0 0 2.0600 1.0000 0.0000 C 0 0 0 0 0 0 1.2400 1.4800 0.0000 C 0 0 0 0 0 0 0.4100 1.0000 0.0000 C 0 0 0 0 0 0 2.8900 1.4800 0.0000 Cl 0 0 0 0 0 0 -1.2400 0.0500 0.0000 C 0 0 0 0 0 0 -1.2400 1.0000 0.0000 C 0 0 0 0 0 0 -2.8900 1.0000 0.0000 C 0 0 0 0 0 0 -2.8900 0.0500 0.0000 C 0 0 0 0 0 0 -2.0600 -0.4300 0.0000 N 0 0 0 0 0 0 -2.0600 -1.3800 0.0000 C 0 0 0 0 0 0 0.1600 -1.4800 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 9 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (6574) R101109 > (6574) C11H14Cl2N2 > (6574) 245.15104675293 > (6574) > (6574) 83 > (6574) F > (6574) 3 > (6574) MyriaScreenII > (6574) http://myriascreen.com/ > (6574) N(/c1ccc(cc1)Cl)=C1/CCCN1C.Cl > (6574) 2-[(4-chlorophenyl)azamethylene]-1-methylpyrrolidine, chloride > (6574) 2 > (6574) 4 > (6574) 0 > (6574) -4.70305585861206 > (6574) 5.49130821228027 > (6574) 0 > (6574) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -2.5200 1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 O 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 N 0 0 0 0 0 0 0.8400 1.2100 0.0000 O 0 0 0 0 0 0 0.0000 2.6700 0.0000 O 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 N 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 2.5200 -1.7000 0.0000 C 0 0 0 0 0 0 3.3600 -1.2100 0.0000 C 0 0 0 0 0 0 4.2000 -1.7000 0.0000 C 0 0 0 0 0 0 5.0400 -1.2100 0.0000 O 0 0 0 0 0 0 4.2000 -2.6700 0.0000 O 0 0 0 0 0 0 -0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 -3.3600 -0.2400 0.0000 C 0 0 0 0 0 0 -4.2000 0.2400 0.0000 C 0 0 0 0 0 0 -4.2000 1.2100 0.0000 C 0 0 0 0 0 0 -3.3600 1.7000 0.0000 C 0 0 0 0 0 0 -5.0400 1.7000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 2 0 9 10 2 0 10 11 1 0 10 18 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 M CHG 2 6 1 7 -1 M END > (6575) R101281 > (6575) C15H16N2O6 > (6575) 320.301910400391 > (6575) > (6575) 83 > (6575) G > (6575) 3 > (6575) MyriaScreenII > (6575) http://myriascreen.com/ > (6575) c12c(oc(c2[N+]([O-])=O)/C=C( CCCC(=O)O)C)ccc(c1)O > (6575) 4-{[(1E)-2-(5-hydroxy-3-nitrobenzo[d]furan-2-yl)-1-methylvinyl]amino}butanoic acid > (6575) 8 > (6575) 4 > (6575) 7 > (6575) -3.87091970443726 > (6575) 2.83866047859192 > (6575) 6 > (6575) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -1.1100 -2.3800 0.0000 N 0 0 0 0 0 0 -1.9400 -1.9100 0.0000 N 0 0 0 0 0 0 -1.9400 -0.9500 0.0000 N 0 0 0 0 0 0 -0.2800 -0.9500 0.0000 C 0 0 0 0 0 0 -0.2900 -1.9100 0.0000 C 0 0 0 0 0 0 0.5400 -2.3900 0.0000 Cl 0 0 0 0 0 0 0.5400 -0.4800 0.0000 C 0 0 0 0 0 0 1.3700 -0.9500 0.0000 N 0 0 0 0 0 0 0.5400 0.4800 0.0000 N 0 0 0 0 0 0 1.3700 0.9500 0.0000 C 0 0 0 0 0 0 1.3700 1.9100 0.0000 C 0 0 0 0 0 0 0.5400 2.3900 0.0000 C 0 0 0 0 0 0 -0.2800 1.9100 0.0000 C 0 0 0 0 0 0 -0.2800 0.9500 0.0000 C 0 0 0 0 0 0 1.9400 -1.8900 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (6576) R101567 > (6576) C8H13Cl2N5 > (6576) 250.130325317383 > (6576) > (6576) 83 > (6576) H > (6576) 3 > (6576) MyriaScreenII > (6576) http://myriascreen.com/ > (6576) [nH]1nnc(c1Cl)C(=N)N1CCCCC1.Cl > (6576) (5-chloro(1H-1,2,3-triazol-4-yl))piperidylmethanimine, chloride > (6576) 5 > (6576) 4 > (6576) 1 > (6576) -3.22950863838196 > (6576) 1.53991138935089 > (6576) 0 > (6576) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 1.0400 1.3200 0.0000 C 0 0 0 0 0 0 1.8800 1.8100 0.0000 C 0 0 0 0 0 0 2.7200 1.3200 0.0000 C 0 0 0 0 0 0 2.7200 0.3600 0.0000 C 0 0 0 0 0 0 1.8800 -0.1300 0.0000 C 0 0 0 0 0 0 1.0400 0.3600 0.0000 C 0 0 0 0 0 0 0.2000 -0.1300 0.0000 N 0 0 0 0 0 0 -0.6300 0.3600 0.0000 C 0 0 0 0 0 0 -0.6300 1.3200 0.0000 C 0 0 0 0 0 0 -1.4700 1.8100 0.0000 C 0 0 0 0 0 0 -2.3100 1.3200 0.0000 C 0 0 0 0 0 0 -2.3100 0.3600 0.0000 C 0 0 0 0 0 0 -1.4700 -0.1300 0.0000 C 0 0 0 0 0 0 -3.1500 1.8100 0.0000 C 0 0 0 0 0 0 -0.0500 -1.0500 0.0000 C 0 0 0 0 0 0 0.5600 -1.8100 0.0000 C 0 0 0 0 0 0 1.5200 -1.8100 0.0000 C 0 0 0 0 0 0 2.1300 -1.0500 0.0000 N 0 0 0 0 0 0 3.1500 -0.5100 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 18 2 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (6577) R101761 > (6577) C16H19ClN2 > (6577) 274.793029785156 > (6577) > (6577) 83 > (6577) A > (6577) 4 > (6577) MyriaScreenII > (6577) http://myriascreen.com/ > (6577) c12CCCC=3c2n(c2c1cc(cc2)C)CCCN3.Cl > (6577) > (6577) 2 > (6577) 4 > (6577) 0 > (6577) -5.09315633773804 > (6577) 5.82008504867554 > (6577) 0 > (6577) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 1.2300 1.2100 0.0000 C 0 0 0 0 0 0 2.0700 1.6900 0.0000 C 0 0 0 0 0 0 2.9100 1.2100 0.0000 C 0 0 0 0 0 0 2.9100 0.2400 0.0000 N 0 0 0 0 0 0 2.0700 -0.2400 0.0000 C 0 0 0 0 0 0 1.2300 0.2400 0.0000 C 0 0 0 0 0 0 0.4000 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4400 0.2400 0.0000 C 0 0 0 0 0 0 -0.4400 1.2100 0.0000 C 0 0 0 0 0 0 -1.2800 1.6900 0.0000 C 0 0 0 0 0 0 -2.1100 1.2100 0.0000 C 0 0 0 0 0 0 -2.1100 0.2400 0.0000 C 0 0 0 0 0 0 -1.2800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 1.6900 0.0000 O 0 0 0 0 0 0 -3.7900 1.2100 0.0000 C 0 0 0 0 0 0 0.4000 -1.2100 0.0000 C 0 0 0 0 0 0 1.2300 -1.6900 0.0000 C 0 0 0 0 0 0 2.0700 -1.2100 0.0000 N 0 0 0 0 0 0 3.7900 -0.3600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 18 1 0 6 7 1 0 7 8 1 0 7 16 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 16 17 1 0 17 18 1 0 M END > (6578) R101788 > (6578) C14H16ClN3O > (6578) 277.753356933594 > (6578) > (6578) 83 > (6578) B > (6578) 4 > (6578) MyriaScreenII > (6578) http://myriascreen.com/ > (6578) c12CCN=C3c2n(c2c1cc(cc2)OC)CCN3.Cl > (6578) > (6578) 4 > (6578) 4 > (6578) 1 > (6578) -4.61862373352051 > (6578) 4.7633318901062 > (6578) 1 > (6578) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 1.6900 0.0000 C 0 0 0 0 0 0 -2.9300 1.6900 0.0000 O 0 0 0 0 0 0 -3.7700 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 N 0 0 0 0 0 0 1.2600 -1.6900 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 2.9300 -1.6900 0.0000 C 0 0 0 0 0 0 3.7700 -1.2100 0.0000 C 0 0 0 0 0 0 3.7700 -0.2400 0.0000 C 0 0 0 0 0 0 2.9300 0.2400 0.0000 N 0 0 0 0 0 0 2.8700 1.4300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 11 2 0 2 3 2 0 2 7 1 0 3 4 1 0 3 10 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 12 19 2 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (6579) R101796 > (6579) C15H18ClN3O > (6579) 291.780242919922 > (6579) > (6579) 83 > (6579) C > (6579) 4 > (6579) MyriaScreenII > (6579) http://myriascreen.com/ > (6579) c1c2c(ccc(c2)OC)n2c1C=1N(CC2)CCCN1.Cl > (6579) 11-methoxy-2,3,4,5,6,7,8-heptahydroindolo[2',1'-3,4]pyrazino[1,2-a]pyrimidine, chloride > (6579) 4 > (6579) 4 > (6579) 1 > (6579) -4.94701623916626 > (6579) 5.25333738327026 > (6579) 1 > (6579) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -0.4200 0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 -0.9800 0.0000 C 0 0 0 0 0 0 -2.1100 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1100 0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 0.9800 0.0000 C 0 0 0 0 0 0 -2.9600 0.9800 0.0000 C 0 0 0 0 0 0 -2.9600 1.9500 0.0000 C 0 0 0 0 0 0 -3.8000 2.4400 0.0000 C 0 0 0 0 0 0 -4.6500 1.9500 0.0000 C 0 0 0 0 0 0 -4.6500 0.9800 0.0000 C 0 0 0 0 0 0 -3.8000 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 -0.9800 0.0000 N 0 0 0 0 0 0 1.2700 -0.4900 0.0000 C 0 0 0 0 0 0 2.1100 -0.9800 0.0000 C 0 0 0 0 0 0 2.1100 -1.9500 0.0000 N 0 0 0 0 0 0 1.2700 -2.4400 0.0000 C 0 0 0 0 0 0 0.4200 -1.9500 0.0000 C 0 0 0 0 0 0 2.9600 -2.4400 0.0000 C 0 0 0 0 0 0 3.8000 -1.9500 0.0000 C 0 0 0 0 0 0 4.6500 -2.4400 0.0000 N 0 0 0 0 0 0 2.9600 -0.4900 0.0000 C 0 0 0 0 0 0 2.9600 0.4900 0.0000 C 0 0 0 0 0 0 2.1100 0.9800 0.0000 C 0 0 0 0 0 0 1.2700 0.4900 0.0000 C 0 0 0 0 0 0 4.3900 -0.5500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 13 18 1 0 14 15 1 0 14 25 2 0 15 16 1 0 15 22 1 0 16 17 1 0 16 19 1 0 17 18 1 0 19 20 1 0 20 21 3 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (6580) R101826 > (6580) C22H28ClN3 > (6580) 369.937225341797 > (6580) > (6580) 83 > (6580) D > (6580) 4 > (6580) MyriaScreenII > (6580) http://myriascreen.com/ > (6580) c12c(ccc(c1)C1CCCCC1)n1c3C(N(CC1)CC#N)CCCc23.Cl > (6580) > (6580) 3 > (6580) 3 > (6580) 2 > (6580) -5.912269115448 > (6580) 6.85886573791504 > (6580) 0 > (6580) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -1.2200 2.5900 0.0000 C 0 0 0 0 0 0 -1.2200 1.6500 0.0000 C 0 0 0 0 0 0 -0.4100 1.1800 0.0000 N 0 0 0 0 0 0 0.4100 1.6500 0.0000 C 0 0 0 0 0 0 0.4100 2.5900 0.0000 C 0 0 0 0 0 0 1.2200 3.0600 0.0000 O 0 0 0 0 0 0 1.2200 1.1800 0.0000 C 0 0 0 0 0 0 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 -1.2200 -0.2400 0.0000 O 0 0 0 0 0 0 0.4100 -1.1800 0.0000 C 0 0 0 0 0 0 1.2200 -1.6500 0.0000 N 0 0 0 0 0 0 1.2200 -2.5900 0.0000 C 0 0 0 0 0 0 2.0400 -3.0600 0.0000 C 0 0 0 0 0 0 2.8600 -2.5900 0.0000 C 0 0 0 0 0 0 2.8600 -1.6500 0.0000 C 0 0 0 0 0 0 2.0400 -1.1800 0.0000 C 0 0 0 0 0 0 -2.0400 1.1800 0.0000 C 0 0 0 0 0 0 -2.8600 1.6500 0.0000 C 0 0 0 0 0 0 -2.8600 2.5900 0.0000 C 0 0 0 0 0 0 -2.0400 3.0600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 9 1 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 1 0 8 11 2 0 9 10 2 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (6581) R101974 > (6581) C17H16N2O2 > (6581) 280.326324462891 > (6581) > (6581) 83 > (6581) E > (6581) 4 > (6581) MyriaScreenII > (6581) http://myriascreen.com/ > (6581) c12c(n3c(c2=O)cc(/c3=O)=C 2CCCCC2)cccc1 > (6581) 2-(piperidylmethylene)benzo[b]pyrrolizine-3,9-dione > (6581) 4 > (6581) 4 > (6581) 0 > (6581) -4.25130081176758 > (6581) 3.02829027175903 > (6581) 2 > (6581) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.9400 -0.5500 0.0000 C 0 0 0 0 0 0 -1.9400 -1.5500 0.0000 C 0 0 0 0 0 0 -1.0800 -2.0500 0.0000 N 0 0 0 0 0 0 -0.2100 -1.5500 0.0000 C 0 0 0 0 0 0 -0.2100 -0.5500 0.0000 C 0 0 0 0 0 0 -1.0800 -0.0500 0.0000 C 0 0 0 0 0 0 -0.5800 -0.9100 0.0000 C 0 0 0 0 0 0 -1.5800 -1.1800 0.0000 C 0 0 0 0 0 0 0.2800 0.3200 0.0000 C 0 0 0 0 0 0 1.2800 0.3200 0.0000 C 0 0 0 0 0 0 1.7800 1.1800 0.0000 C 0 0 0 0 0 0 1.2800 2.0500 0.0000 C 0 0 0 0 0 0 0.2800 2.0500 0.0000 C 0 0 0 0 0 0 -0.2100 1.1800 0.0000 C 0 0 0 0 0 0 0.6500 -1.0500 0.0000 O 0 0 0 0 0 0 0.6500 -2.0500 0.0000 C 0 0 0 0 0 0 0.6700 -3.5300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 9 1 0 5 15 1 0 6 7 1 0 7 8 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 M END > (6582) R102024 > (6582) C14H18ClNO > (6582) 251.755752563477 > (6582) > (6582) 83 > (6582) F > (6582) 4 > (6582) MyriaScreenII > (6582) http://myriascreen.com/ > (6582) C1CN2C(C(C1CC2)(c1ccccc1)O)=C.Cl > (6582) 2-methylene-3-phenylquinuclidin-3-ol, chloride > (6582) 2 > (6582) 4 > (6582) 1 > (6582) -4.3498158454895 > (6582) 4.19675588607788 > (6582) 1 > (6582) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.8100 1.4100 0.0000 N 0 0 0 0 0 0 -1.6200 1.8800 0.0000 C 0 0 0 0 0 0 -1.6200 2.8100 0.0000 C 0 0 0 0 0 0 0.0000 2.8100 0.0000 C 0 0 0 0 0 0 0.0000 1.8800 0.0000 C 0 0 0 0 0 0 0.8100 1.4000 0.0000 N 0 0 0 0 0 0 1.6200 1.8700 0.0000 C 0 0 0 0 0 0 2.4300 1.4000 0.0000 N 0 0 0 0 0 0 -0.8100 0.4700 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.9400 0.0000 N 0 0 0 0 0 0 0.8200 -1.4100 0.0000 N 0 0 0 0 0 0 1.6300 -0.9400 0.0000 C 0 0 0 0 0 0 0.8200 0.4700 0.0000 N 0 0 0 0 0 0 -0.8100 -1.4100 0.0000 C 0 0 0 0 0 0 -1.6200 -0.9400 0.0000 C 0 0 0 0 0 0 -2.4300 -1.4100 0.0000 C 0 0 0 0 0 0 -2.4300 -2.3400 0.0000 C 0 0 0 0 0 0 -1.6200 -2.8100 0.0000 C 0 0 0 0 0 0 -0.8100 -2.3400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 3 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (6583) R102377 > (6583) C14H14N6 > (6583) 266.305603027344 > (6583) > (6583) 83 > (6583) G > (6583) 4 > (6583) MyriaScreenII > (6583) http://myriascreen.com/ > (6583) N\1(CCCC1=N\C#N)Cc1n(ncn1)c1ccccc1 > (6583) 2-{1-[(1-phenyl-1,2,4-triazol-5-yl)methyl]pyrrolidin-2-ylidene}-2-azaethanenit rile > (6583) 6 > (6583) 4 > (6583) 2 > (6583) -4.12820291519165 > (6583) 2.91838216781616 > (6583) 0 > (6583) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.9900 0.4800 0.0000 C 0 0 0 0 0 0 -0.9900 -0.4800 0.0000 C 0 0 0 0 0 0 -0.1600 -0.9500 0.0000 N 0 0 0 0 0 0 0.6600 -0.4800 0.0000 C 0 0 0 0 0 0 0.6600 0.4800 0.0000 C 0 0 0 0 0 0 1.4900 0.9500 0.0000 C 0 0 0 0 0 0 2.3200 0.4800 0.0000 C 0 0 0 0 0 0 2.3200 -0.4800 0.0000 C 0 0 0 0 0 0 3.1400 0.9500 0.0000 N 0 0 0 0 0 0 -1.8100 -0.9500 0.0000 C 0 0 0 0 0 0 -2.6400 -0.4800 0.0000 C 0 0 0 0 0 0 -2.6400 0.4800 0.0000 C 0 0 0 0 0 0 -1.8100 0.9500 0.0000 C 0 0 0 0 0 0 -3.4600 0.9500 0.0000 Cl 0 0 0 0 0 0 3.4600 -0.1200 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > (6584) R102628 > (6584) C11H14Cl2N2 > (6584) 245.15104675293 > (6584) > (6584) 83 > (6584) H > (6584) 4 > (6584) MyriaScreenII > (6584) http://myriascreen.com/ > (6584) c12c([nH]cc2CC(C)N)ccc(c1)Cl.Cl > (6584) 1-(5-chloroindol-3-yl)prop-2-ylamine, chloride > (6584) 2 > (6584) 4 > (6584) 2 > (6584) -3.98090982437134 > (6584) 3.55734491348267 > (6584) 0 > (6584) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -1.6100 1.1600 0.0000 C 0 0 0 0 0 0 -1.6100 0.2300 0.0000 C 0 0 0 0 0 0 -0.8100 -0.2300 0.0000 N 0 0 0 0 0 0 0.0000 0.2300 0.0000 C 0 0 0 0 0 0 0.0000 1.1600 0.0000 C 0 0 0 0 0 0 0.8100 1.6300 0.0000 O 0 0 0 0 0 0 0.8100 -0.2300 0.0000 C 0 0 0 0 0 0 0.8100 -1.1600 0.0000 C 0 0 0 0 0 0 -0.8100 -1.1600 0.0000 C 0 0 0 0 0 0 -1.6100 -1.6300 0.0000 O 0 0 0 0 0 0 1.6100 -1.6300 0.0000 C 0 0 0 0 0 0 2.4200 -1.1600 0.0000 N 0 0 0 0 0 0 3.2300 -1.6300 0.0000 C 0 0 0 0 0 0 2.4200 -0.2300 0.0000 C 0 0 0 0 0 0 -2.4200 -0.2300 0.0000 C 0 0 0 0 0 0 -3.2300 0.2300 0.0000 C 0 0 0 0 0 0 -3.2300 1.1600 0.0000 C 0 0 0 0 0 0 -2.4200 1.6300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 9 1 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 1 0 8 11 2 0 9 10 2 0 11 12 1 0 12 13 1 0 12 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (6585) R103594 > (6585) C14H12N2O2 > (6585) 240.261566162109 > (6585) > (6585) 83 > (6585) A > (6585) 5 > (6585) MyriaScreenII > (6585) http://myriascreen.com/ > (6585) c12c(n3c(c2=O)cc(/c3=O)=C (C)C)cccc1 > (6585) 2-[(dimethylamino)methylene]benzo[b]pyrrolizine-3,9-dione > (6585) 4 > (6585) 4 > (6585) 0 > (6585) -3.58391952514648 > (6585) 1.49789619445801 > (6585) 2 > (6585) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.2000 0.0000 S 0 0 0 0 0 0 -0.8300 -0.7200 0.0000 C 0 0 0 0 0 0 -0.8300 0.2400 0.0000 C 0 0 0 0 0 0 0.8300 0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -0.7200 0.0000 C 0 0 0 0 0 0 1.6700 -1.2000 0.0000 C 0 0 0 0 0 0 2.5000 -0.7200 0.0000 N 0 0 0 0 0 0 2.5000 0.2400 0.0000 C 0 0 0 0 0 0 1.6700 0.7200 0.0000 N 0 0 0 0 0 0 1.6700 -2.1700 0.0000 O 0 0 0 0 0 0 -1.6700 0.7200 0.0000 C 0 0 0 0 0 0 -2.5000 0.2400 0.0000 C 0 0 0 0 0 0 -2.5000 -0.7200 0.0000 C 0 0 0 0 0 0 -1.6700 -1.2000 0.0000 N 0 0 0 0 0 0 -1.6700 1.6900 0.0000 N 0 0 0 0 0 0 -2.5000 2.1700 0.0000 C 0 0 0 0 0 0 -0.8300 2.1700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 2 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 15 16 1 0 15 17 1 0 M END > (6586) R103764 > (6586) C11H10N4OS > (6586) 246.292755126953 > (6586) > (6586) 83 > (6586) B > (6586) 5 > (6586) MyriaScreenII > (6586) http://myriascreen.com/ > (6586) s1c2c(c3c1c([nH]cn3)=O)c(ccn2)N(C)C > (6586) 9-(dimethylamino)-3-hydropyrimidino[4',5'-5,4]thiopheno[2,3-b]pyridin-4-one > (6586) 5 > (6586) 4 > (6586) 0 > (6586) -3.25665760040283 > (6586) 0.602241218090057 > (6586) 1 > (6586) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -3.7800 1.9400 0.0000 N 0 0 0 0 0 0 -4.6200 2.4300 0.0000 C 0 0 0 0 0 0 -5.4700 1.9500 0.0000 N 0 0 0 0 0 0 -4.6300 0.4900 0.0000 N 0 0 0 0 0 0 -3.7900 0.9700 0.0000 C 0 0 0 0 0 0 -2.9500 0.4900 0.0000 N 0 0 0 0 0 0 -2.1100 0.9700 0.0000 C 0 0 0 0 0 0 -1.2700 0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 0.9700 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 2.1000 -0.4900 0.0000 C 0 0 0 0 0 0 2.1000 0.4800 0.0000 C 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 3.7800 -0.4900 0.0000 C 0 0 0 0 0 0 4.6300 -0.9700 0.0000 C 0 0 0 0 0 0 5.4700 -0.4900 0.0000 C 0 0 0 0 0 0 4.6300 -1.9500 0.0000 C 0 0 0 0 0 0 4.6300 0.0000 0.0000 C 0 0 0 0 0 0 2.9400 -1.9500 0.0000 C 0 0 0 0 0 0 2.9400 0.0000 0.0000 C 0 0 0 0 0 0 -2.1100 1.9400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 24 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 16 22 1 0 16 23 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 M END > (6587) R104876 > (6587) C18H26N4O2 > (6587) 330.430206298828 > (6587) > (6587) 83 > (6587) C > (6587) 5 > (6587) MyriaScreenII > (6587) http://myriascreen.com/ > (6587) [nH]1cnnc1NC(COc1ccc(cc1)C(CC(C)(C)C)(C)C)=O > (6587) N-(4H-1,2,4-triazol-3-yl)-2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]acetamide > (6587) 6 > (6587) 4 > (6587) 3 > (6587) -4.56591129302979 > (6587) 3.77835392951965 > (6587) 2 > (6587) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.7600 -0.4700 0.0000 O 0 0 0 0 0 0 -4.5900 0.0100 0.0000 C 0 0 0 0 0 0 -4.5900 0.9700 0.0000 C 0 0 0 0 0 0 -2.9200 0.9700 0.0000 C 0 0 0 0 0 0 -2.9300 0.0100 0.0000 C 0 0 0 0 0 0 -2.0900 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 0.0100 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4100 0.0000 0.0000 C 0 0 0 0 0 0 1.2500 -0.4800 0.0000 O 0 0 0 0 0 0 2.0900 0.0000 0.0000 C 0 0 0 0 0 0 2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 3.7600 0.0000 0.0000 C 0 0 0 0 0 0 3.7600 0.9600 0.0000 C 0 0 0 0 0 0 2.9200 1.4500 0.0000 C 0 0 0 0 0 0 2.0900 0.9600 0.0000 C 0 0 0 0 0 0 4.5900 1.4500 0.0000 Br 0 0 0 0 0 0 2.9200 -1.4500 0.0000 Br 0 0 0 0 0 0 -0.4200 -1.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 19 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 18 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (6588) R105104 > (6588) C13H15Br2NO3 > (6588) 393.075042724609 > (6588) > (6588) 83 > (6588) D > (6588) 5 > (6588) MyriaScreenII > (6588) http://myriascreen.com/ > (6588) O1CCCC1CNC(COc1c(cc(cc1)Br)Br)=O > (6588) 2-(2,4-dibromophenoxy)-N-(oxolan-2-ylmethyl)acetamide > (6588) 4 > (6588) 4 > (6588) 5 > (6588) -4.14375829696655 > (6588) 3.08494329452515 > (6588) 3 > (6588) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 4.7600 -0.2500 0.0000 O 0 0 0 0 0 0 5.6300 0.2500 0.0000 C 0 0 0 0 0 0 5.6300 1.2500 0.0000 C 0 0 0 0 0 0 4.7600 1.7500 0.0000 O 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 2.1600 0.2500 0.0000 C 0 0 0 0 0 0 2.1600 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 O 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -1.7500 0.0000 O 0 0 0 0 0 0 -5.6300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 24 2 0 13 14 1 0 13 23 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 M END > (6589) R107220 > (6589) C18H19NO5 > (6589) 329.352600097656 > (6589) > (6589) 83 > (6589) E > (6589) 5 > (6589) MyriaScreenII > (6589) http://myriascreen.com/ > (6589) c12c(OCCO1)cc(cc2)NC(C(Oc1ccc(cc1)OC)C)=O > (6589) N-(2H,3H-benzo[e]1,4-dioxin-6-yl)-2-(4-methoxyphenoxy)propanamide > (6589) 6 > (6589) 4 > (6589) 2 > (6589) -4.37273979187012 > (6589) 3.43272113800049 > (6589) 5 > (6589) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.9600 0.0000 C 0 0 0 0 0 0 -1.2500 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 N 0 0 0 0 0 0 0.4200 0.9600 0.0000 C 0 0 0 0 0 0 1.2500 1.4400 0.0000 O 0 0 0 0 0 0 1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 2.0800 0.0000 0.0000 C 0 0 0 0 0 0 2.9100 -0.4800 0.0000 C 0 0 0 0 0 0 3.7400 0.0000 0.0000 O 0 0 0 0 0 0 2.9100 -1.4400 0.0000 O 0 0 0 0 0 0 -0.4200 -1.4400 0.0000 O 0 0 0 0 0 0 -2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9100 0.0000 0.0000 C 0 0 0 0 0 0 -2.9100 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 1.4400 0.0000 C 0 0 0 0 0 0 -3.7400 -0.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 M END > (6590) R109231 > (6590) C12H15NO4 > (6590) 237.255447387695 > (6590) > (6590) 83 > (6590) F > (6590) 5 > (6590) MyriaScreenII > (6590) http://myriascreen.com/ > (6590) C1(C2C(CC=C(C2)C)C(N1CCC(O)=O)=O)=O > (6590) 3-(5-methyl-1,3-dioxo-4,7,3a,7a-tetrahydroisoindol-2-yl)propanoic acid > (6590) 5 > (6590) 4 > (6590) 4 > (6590) -3.52297139167786 > (6590) 2.09765219688416 > (6590) 4 > (6590) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -4.6300 1.2200 0.0000 C 0 0 0 0 0 0 -4.6300 0.2400 0.0000 C 0 0 0 0 0 0 -3.7900 -0.2400 0.0000 N 0 0 0 0 0 0 -2.9500 0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 1.2200 0.0000 N 0 0 0 0 0 0 -2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 O 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 2.1100 0.2400 0.0000 C 0 0 0 0 0 0 2.9500 -0.2400 0.0000 C 0 0 0 0 0 0 3.7900 0.2400 0.0000 O 0 0 0 0 0 0 4.6300 -0.2400 0.0000 C 0 0 0 0 0 0 4.6300 -1.2200 0.0000 C 0 0 0 0 0 0 5.4800 -1.7000 0.0000 C 0 0 0 0 0 0 6.3200 -1.2200 0.0000 C 0 0 0 0 0 0 6.3200 -0.2400 0.0000 C 0 0 0 0 0 0 5.4800 0.2400 0.0000 C 0 0 0 0 0 0 -5.4800 -0.2400 0.0000 C 0 0 0 0 0 0 -6.3200 0.2400 0.0000 C 0 0 0 0 0 0 -6.3200 1.2200 0.0000 C 0 0 0 0 0 0 -5.4800 1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (6591) R109533 > (6591) C19H21N3O2 > (6591) 323.394744873047 > (6591) > (6591) 83 > (6591) G > (6591) 5 > (6591) MyriaScreenII > (6591) http://myriascreen.com/ > (6591) c12c([nH]c(n2)CCNC(=O)CCCOc2ccccc2)cccc1 > (6591) N-(2-benzimidazol-2-ylethyl)-4-phenoxybutanamide > (6591) 5 > (6591) 4 > (6591) 6 > (6591) -4.63519906997681 > (6591) 3.93800282478333 > (6591) 2 > (6591) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -4.2200 0.4900 0.0000 O 0 0 0 0 0 0 -5.0700 0.9800 0.0000 N 0 0 0 0 0 0 -5.0700 1.9500 0.0000 C 0 0 0 0 0 0 -3.3800 1.9500 0.0000 C 0 0 0 0 0 0 -3.3800 0.9800 0.0000 C 0 0 0 0 0 0 -2.5400 0.4900 0.0000 N 0 0 0 0 0 0 -1.6900 0.9800 0.0000 S 0 0 0 0 0 0 -1.6900 1.9500 0.0000 O 0 0 0 0 0 0 -1.7000 0.0000 0.0000 O 0 0 0 0 0 0 -0.8500 0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.9800 0.0000 C 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 1.6900 -0.9800 0.0000 N 0 0 0 0 0 0 2.5300 -0.4900 0.0000 C 0 0 0 0 0 0 2.5300 0.4900 0.0000 O 0 0 0 0 0 0 3.3800 -0.9800 0.0000 C 0 0 0 0 0 0 3.3800 -1.9500 0.0000 C 0 0 0 0 0 0 4.2200 -2.4400 0.0000 C 0 0 0 0 0 0 5.0700 -1.9500 0.0000 C 0 0 0 0 0 0 5.0700 -0.9800 0.0000 C 0 0 0 0 0 0 4.2200 -0.4900 0.0000 C 0 0 0 0 0 0 5.9200 -2.4400 0.0000 Cl 0 0 0 0 0 0 2.5300 -2.4400 0.0000 Cl 0 0 0 0 0 0 -2.5300 2.4400 0.0000 C 0 0 0 0 0 0 -5.9200 2.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 28 1 0 4 5 2 0 4 27 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 20 26 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 M END > (6592) R109576 > (6592) C18H15Cl2N3O4S > (6592) 440.306304931641 > (6592) > (6592) 83 > (6592) H > (6592) 5 > (6592) MyriaScreenII > (6592) http://myriascreen.com/ > (6592) o1nc(c(c1NS(=O)(=O)c1ccc(cc1)NC(=O)c1c(cc(cc1)Cl)Cl)C)C > (6592) (2,4-dichlorophenyl)-N-(4-{[(3,4-dimethylisoxazol-5-yl)amino]sulfonyl}phenyl)c arboxamide > (6592) 7 > (6592) 4 > (6592) 1 > (6592) -4.8072190284729 > (6592) 3.86160635948181 > (6592) 4 > (6592) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 2.9100 0.4800 0.0000 C 0 0 0 0 0 0 2.9100 -0.4800 0.0000 C 0 0 0 0 0 0 3.7400 -0.9600 0.0000 O 0 0 0 0 0 0 4.5800 -0.4800 0.0000 C 0 0 0 0 0 0 4.5800 0.4800 0.0000 O 0 0 0 0 0 0 2.0800 -0.9600 0.0000 C 0 0 0 0 0 0 1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 1.2500 0.4800 0.0000 C 0 0 0 0 0 0 2.0800 0.9600 0.0000 C 0 0 0 0 0 0 0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 O 0 0 0 0 0 0 -2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9100 -0.9600 0.0000 C 0 0 0 0 0 0 -3.7400 -0.4800 0.0000 C 0 0 0 0 0 0 -4.5800 -0.9600 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (6593) R109630 > (6593) C12H15NO4 > (6593) 237.255447387695 > (6593) > (6593) 83 > (6593) A > (6593) 6 > (6593) MyriaScreenII > (6593) http://myriascreen.com/ > (6593) c12c(OCO2)cc(cc1)NC(OCCCC)=O > (6593) N-(2H-benzo[d]1,3-dioxolen-5-yl)butoxycarboxamide > (6593) 5 > (6593) 4 > (6593) 4 > (6593) -3.58970141410828 > (6593) 2.17404699325562 > (6593) 4 > (6593) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -5.5000 1.7100 0.0000 C 0 0 0 0 0 0 -5.5000 0.7300 0.0000 C 0 0 0 0 0 0 -4.6600 0.2400 0.0000 C 0 0 0 0 0 0 -3.8100 0.7300 0.0000 N 0 0 0 0 0 0 -3.8100 1.7100 0.0000 C 0 0 0 0 0 0 -2.9600 2.2000 0.0000 O 0 0 0 0 0 0 -2.9600 0.2400 0.0000 C 0 0 0 0 0 0 -2.1200 0.7300 0.0000 C 0 0 0 0 0 0 -1.2700 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 N 0 0 0 0 0 0 1.2700 0.7300 0.0000 C 0 0 0 0 0 0 2.1200 0.2400 0.0000 C 0 0 0 0 0 0 2.9600 0.7300 0.0000 O 0 0 0 0 0 0 3.8100 0.2400 0.0000 C 0 0 0 0 0 0 3.8100 -0.7300 0.0000 C 0 0 0 0 0 0 4.6600 -1.2200 0.0000 C 0 0 0 0 0 0 5.5000 -0.7300 0.0000 C 0 0 0 0 0 0 5.5000 0.2400 0.0000 C 0 0 0 0 0 0 4.6600 0.7300 0.0000 C 0 0 0 0 0 0 6.3500 -1.2200 0.0000 N 0 0 0 0 0 0 7.2000 -0.7300 0.0000 O 0 0 0 0 0 0 6.3500 -2.2000 0.0000 O 0 0 0 0 0 0 1.2700 1.7100 0.0000 O 0 0 0 0 0 0 -1.2700 -0.7300 0.0000 O 0 0 0 0 0 0 -4.6600 -0.7300 0.0000 O 0 0 0 0 0 0 -6.3500 0.2400 0.0000 C 0 0 0 0 0 0 -7.2000 0.7300 0.0000 C 0 0 0 0 0 0 -7.2000 1.7100 0.0000 C 0 0 0 0 0 0 -6.3500 2.2000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 30 1 0 2 3 1 0 2 27 1 0 3 4 1 0 3 26 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 25 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 24 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 2 0 21 23 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M CHG 2 21 1 23 -1 M END > (6594) R109789 > (6594) C19H16N4O7 > (6594) 412.358795166016 > (6594) > (6594) 83 > (6594) B > (6594) 6 > (6594) MyriaScreenII > (6594) http://myriascreen.com/ > (6594) c12c(C(N(C2=O)CCC(NNC(COc2ccc(cc2)[N+](=O)[O-])=O)=O)=O)cccc1 > (6594) 3-(1,3-dioxobenzo[c]azolin-2-yl)-N-[2-(4-nitrophenoxy)acetylamino]propanamide > (6594) 11 > (6594) 4 > (6594) 5 > (6594) -3.09497880935669 > (6594) -1.51917934417725 > (6594) 7 > (6594) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 N 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 O 0 0 0 0 0 0 -3.9000 0.2500 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 18 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 17 1 0 11 12 2 0 12 13 1 0 12 16 1 0 13 14 2 0 14 15 1 0 M END > (6595) R109983 > (6595) C15H15BrN2O > (6595) 319.200988769531 > (6595) > (6595) 83 > (6595) C > (6595) 6 > (6595) MyriaScreenII > (6595) http://myriascreen.com/ > (6595) c1(cncc(c1)C(Nc1c(cc(cc1C)C)C)=O)Br > (6595) (5-bromo(3-pyridyl))-N-(2,4,6-trimethylphenyl)carboxamide > (6595) 3 > (6595) 4 > (6595) 1 > (6595) -4.30885219573975 > (6595) 3.73231363296509 > (6595) 1 > (6595) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 3.3400 0.0000 0.0000 C 0 0 0 0 0 0 3.3400 -0.9600 0.0000 C 0 0 0 0 0 0 2.5000 -1.4400 0.0000 C 0 0 0 0 0 0 1.6700 -0.9600 0.0000 C 0 0 0 0 0 0 1.6700 0.0000 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 2.5000 1.4400 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 0.0000 0.0000 N 0 0 0 0 0 0 -2.5000 0.4800 0.0000 C 0 0 0 0 0 0 -3.3400 0.0000 0.0000 S 0 0 0 0 0 0 -4.1700 0.4800 0.0000 C 0 0 0 0 0 0 -4.1700 1.4400 0.0000 C 0 0 0 0 0 0 -2.5000 1.4400 0.0000 N 0 0 0 0 0 0 -0.8300 1.4400 0.0000 O 0 0 0 0 0 0 4.1700 -1.4400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (6596) R110493 > (6596) C12H11ClN2O2S > (6596) 282.750305175781 > (6596) > (6596) 83 > (6596) D > (6596) 6 > (6596) MyriaScreenII > (6596) http://myriascreen.com/ > (6596) c1c(ccc(c1C)OCC(Nc1sccn1)=O)Cl > (6596) 2-(4-chloro-2-methylphenoxy)-N-(1,3-thiazol-2-yl)acetamide > (6596) 4 > (6596) 4 > (6596) 3 > (6596) -3.83258199691772 > (6596) 2.42137312889099 > (6596) 2 > (6596) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -0.7400 1.7500 0.0000 C 0 0 0 0 0 0 -0.7400 0.7500 0.0000 C 0 0 0 0 0 0 0.1300 0.2500 0.0000 N 0 0 0 0 0 0 0.9900 0.7500 0.0000 C 0 0 0 0 0 0 0.9900 1.7500 0.0000 C 0 0 0 0 0 0 0.1300 2.2500 0.0000 C 0 0 0 0 0 0 1.8600 1.2500 0.0000 C 0 0 0 0 0 0 0.1300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.7400 -1.2500 0.0000 N 0 0 0 0 0 0 0.9900 -1.2500 0.0000 N 0 0 0 0 0 0 1.8600 -0.7500 0.0000 C 0 0 0 0 0 0 0.9900 -2.2500 0.0000 C 0 0 0 0 0 0 -1.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.4700 0.7500 0.0000 C 0 0 0 0 0 0 -2.4700 1.7500 0.0000 C 0 0 0 0 0 0 -1.6000 2.2500 0.0000 C 0 0 0 0 0 0 2.4700 1.3200 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (6597) R112070 > (6597) C13H20ClN3 > (6597) 253.774719238281 > (6597) > (6597) 83 > (6597) E > (6597) 6 > (6597) MyriaScreenII > (6597) http://myriascreen.com/ > (6597) c12c(N(C(CC1)C)C(=N)N(C)C)cccc2.Cl > (6597) [imino(2-methyl(1,2,3,4-tetrahydroquinolyl))methyl]dimethylamine, chloride > (6597) 3 > (6597) 4 > (6597) 0 > (6597) -4.41342306137085 > (6597) 4.28173875808716 > (6597) 0 > (6597) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.6700 -1.6800 0.0000 O 0 0 0 0 0 0 0.8400 -1.2000 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 2.5000 -0.2400 0.0000 C 0 0 0 0 0 0 2.4900 -1.2000 0.0000 C 0 0 0 0 0 0 3.3300 -1.6800 0.0000 O 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6600 0.2400 0.0000 C 0 0 0 0 0 0 -1.6600 1.2000 0.0000 C 0 0 0 0 0 0 -2.4900 1.6800 0.0000 C 0 0 0 0 0 0 -3.3300 1.2000 0.0000 C 0 0 0 0 0 0 -3.3300 0.2400 0.0000 C 0 0 0 0 0 0 -2.4900 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.2000 0.0000 C 0 0 0 0 0 0 0.8400 1.6800 0.0000 O 0 0 0 0 0 0 -0.8300 1.6800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 1 0 7 15 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 15 17 2 0 M CHG 2 3 1 4 -1 M END > (6598) R112119 > (6598) C11H10N2O4 > (6598) 234.211486816406 > (6598) > (6598) 83 > (6598) F > (6598) 6 > (6598) MyriaScreenII > (6598) http://myriascreen.com/ > (6598) O1N=[N+]([CH-]C1=O)C(Cc1ccccc1)C(O)=O > (6598) 2-(5-oxo(1,2,3-oxadiazolin-3-yl))-3-phenylpropanoic acid > (6598) 6 > (6598) 4 > (6598) 4 > (6598) -3.53683042526245 > (6598) 2.54335737228394 > (6598) 4 > (6598) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.2400 0.9600 0.0000 C 0 0 0 0 0 0 -1.2400 0.0000 0.0000 C 0 0 0 0 0 0 -0.4100 -0.4800 0.0000 N 0 0 0 0 0 0 0.4100 0.0000 0.0000 C 0 0 0 0 0 0 0.4100 0.9600 0.0000 C 0 0 0 0 0 0 -0.4100 1.4300 0.0000 C 0 0 0 0 0 0 1.2400 -0.4800 0.0000 C 0 0 0 0 0 0 1.2400 -1.4300 0.0000 C 0 0 0 0 0 0 2.9000 -1.4300 0.0000 C 0 0 0 0 0 0 2.9000 -0.4800 0.0000 C 0 0 0 0 0 0 2.0700 0.0000 0.0000 S 0 0 0 0 0 0 -2.0700 -0.4800 0.0000 S 0 0 0 0 0 0 -2.0700 -1.4300 0.0000 C 0 0 0 0 0 0 -2.0700 1.4300 0.0000 C 0 0 0 0 0 0 -2.9000 0.9600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 14 15 3 0 M END > (6599) R112518 > (6599) C11H8N2S2 > (6599) 232.330001831055 > (6599) > (6599) 83 > (6599) G > (6599) 6 > (6599) MyriaScreenII > (6599) http://myriascreen.com/ > (6599) c1(c(nc(cc1)c1cccs1)SC)C#N > (6599) 2-methylthio-6-(2-thienyl)pyridine-3-carbonitrile > (6599) 2 > (6599) 4 > (6599) 2 > (6599) -3.90752792358398 > (6599) 2.96027827262878 > (6599) 0 > (6599) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.4100 -0.9400 0.0000 S 0 0 0 0 0 0 -0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 0.4700 0.0000 N 0 0 0 0 0 0 1.2200 0.4700 0.0000 C 0 0 0 0 0 0 1.2200 -0.4700 0.0000 C 0 0 0 0 0 0 2.0400 0.9400 0.0000 C 0 0 0 0 0 0 2.8600 0.4700 0.0000 C 0 0 0 0 0 0 3.6700 0.9400 0.0000 C 0 0 0 0 0 0 3.6700 1.8900 0.0000 C 0 0 0 0 0 0 2.8600 2.3600 0.0000 C 0 0 0 0 0 0 2.0400 1.8900 0.0000 C 0 0 0 0 0 0 1.2200 2.3600 0.0000 Cl 0 0 0 0 0 0 4.4900 2.3600 0.0000 Cl 0 0 0 0 0 0 -1.2200 -0.9400 0.0000 C 0 0 0 0 0 0 -2.0400 -0.4700 0.0000 C 0 0 0 0 0 0 -2.8600 -0.9400 0.0000 C 0 0 0 0 0 0 -3.6700 -0.4700 0.0000 O 0 0 0 0 0 0 -4.4900 -0.9400 0.0000 C 0 0 0 0 0 0 -4.4900 -1.8900 0.0000 C 0 0 0 0 0 0 -2.8600 -1.8900 0.0000 C 0 0 0 0 0 0 -1.2200 -1.8900 0.0000 C 0 0 0 0 0 0 -2.0400 -2.3600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 13 1 0 10 11 2 0 11 12 1 0 14 15 2 0 14 21 1 0 15 16 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 3 0 M END > (6600) R112526 > (6600) C16H8Cl2N2OS > (6600) 347.223785400391 > (6600) > (6600) 83 > (6600) H > (6600) 6 > (6600) MyriaScreenII > (6600) http://myriascreen.com/ > (6600) s1c(nc(c1)c1ccc(cc1Cl)Cl)/C(=C\c1occc1)C#N > (6600) (2E)-2-[4-(2,4-dichlorophenyl)(1,3-thiazol-2-yl)]-3-(2-furyl)prop-2-enenitrile > (6600) 3 > (6600) 4 > (6600) 3 > (6600) -4.92615222930908 > (6600) 4.94551753997803 > (6600) 1 > (6600) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 1.9400 -0.5100 0.0000 C 0 0 0 0 0 0 0.9400 -0.5200 0.0000 C 0 0 0 0 0 0 0.4400 0.3500 0.0000 C 0 0 0 0 0 0 -0.5700 0.3500 0.0000 C 0 0 0 0 0 0 -1.0600 1.2200 0.0000 C 0 0 0 0 0 0 -2.0600 1.2200 0.0000 C 0 0 0 0 0 0 -2.5600 0.3500 0.0000 C 0 0 0 0 0 0 -3.5400 0.5600 0.0000 O 0 0 0 0 0 0 -3.6500 1.5500 0.0000 C 0 0 0 0 0 0 -2.7400 1.9500 0.0000 O 0 0 0 0 0 0 -2.0600 -0.5100 0.0000 C 0 0 0 0 0 0 -1.0600 -0.5100 0.0000 C 0 0 0 0 0 0 0.9400 1.2200 0.0000 C 0 0 0 0 0 0 0.4400 2.0700 0.0000 C 0 0 0 0 0 0 -0.5700 2.0700 0.0000 O 0 0 0 0 0 0 -1.0600 2.9500 0.0000 C 0 0 0 0 0 0 0.9300 2.9500 0.0000 C 0 0 0 0 0 0 1.9400 2.9500 0.0000 C 0 0 0 0 0 0 2.4500 2.0700 0.0000 C 0 0 0 0 0 0 1.9400 1.2200 0.0000 C 0 0 0 0 0 0 2.4500 -1.3800 0.0000 N 0 0 0 0 0 0 2.0400 -2.2900 0.0000 C 0 0 0 0 0 0 2.8000 -2.9500 0.0000 C 0 0 0 0 0 0 3.6500 -2.4500 0.0000 C 0 0 0 0 0 0 3.4400 -1.4700 0.0000 C 0 0 0 0 0 0 2.4300 0.3700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 26 2 0 2 3 1 0 3 4 1 0 3 13 1 0 4 5 2 0 4 12 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 11 12 2 0 13 14 1 0 13 20 2 0 14 15 1 0 14 17 2 0 15 16 1 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 1 0 21 25 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (6601) ST039361 > (6601) C21H23NO4 > (6601) 353.41796875 > (6601) > (6601) 83 > (6601) A > (6601) 7 > (6601) MyriaScreenII > (6601) http://myriascreen.com/ > (6601) C(CC(c1cc2OCOc2cc1)c1c(OC)cccc1)(N1CCCC1)=O > (6601) 3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-3-(2-methoxyphenyl)-1-pyrrolidinylpropan- 1-one > (6601) 5 > (6601) 4 > (6601) 5 > (6601) -4.9266676902771 > (6601) 4.27204847335815 > (6601) 4 > (6601) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 1.7100 0.2200 0.0000 C 0 0 0 0 0 0 0.8400 -0.2900 0.0000 C 0 0 0 0 0 0 -0.0200 0.2200 0.0000 C 0 0 0 0 0 0 -0.8900 -0.2700 0.0000 C 0 0 0 0 0 0 -1.7500 0.2700 0.0000 O 0 0 0 0 0 0 -1.7300 1.2600 0.0000 C 0 0 0 0 0 0 -0.8600 1.7500 0.0000 C 0 0 0 0 0 0 -2.5700 1.7700 0.0000 C 0 0 0 0 0 0 -0.8900 -1.2900 0.0000 C 0 0 0 0 0 0 -0.0200 -1.7700 0.0000 C 0 0 0 0 0 0 0.8400 -1.2900 0.0000 C 0 0 0 0 0 0 1.7100 1.2400 0.0000 O 0 0 0 0 0 0 2.5700 -0.2700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 1 0 2 11 2 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 1 0 9 10 2 0 10 11 1 0 M END > (6602) ST039396 > (6602) C10H12O3 > (6602) 180.203475952148 > (6602) > (6602) 83 > (6602) B > (6602) 7 > (6602) MyriaScreenII > (6602) http://myriascreen.com/ > (6602) C(c1cc(OC(C)C)ccc1)(=O)O > (6602) 3-(methylethoxy)benzoic acid > (6602) 3 > (6602) 4 > (6602) 4 > (6602) -3.50979566574097 > (6602) 2.94472765922546 > (6602) 3 > (6602) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 1.7300 -0.2300 0.0000 C 0 0 0 0 0 0 0.8600 -0.7600 0.0000 C 0 0 0 0 0 0 -0.0100 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8800 -0.7600 0.0000 C 0 0 0 0 0 0 -1.7500 -0.2500 0.0000 O 0 0 0 0 0 0 -1.7500 0.7600 0.0000 C 0 0 0 0 0 0 -2.6000 1.2400 0.0000 C 0 0 0 0 0 0 -2.6000 2.2500 0.0000 C 0 0 0 0 0 0 -0.8800 -1.7400 0.0000 C 0 0 0 0 0 0 -0.0100 -2.2500 0.0000 C 0 0 0 0 0 0 0.8600 -1.7400 0.0000 C 0 0 0 0 0 0 1.7300 0.7600 0.0000 O 0 0 0 0 0 0 2.6000 -0.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 1 0 2 11 2 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 2 0 10 11 1 0 M END > (6603) ST039397 > (6603) C10H12O3 > (6603) 180.203475952148 > (6603) > (6603) 83 > (6603) C > (6603) 7 > (6603) MyriaScreenII > (6603) http://myriascreen.com/ > (6603) C(c1cc(OCCC)ccc1)(=O)O > (6603) 3-propoxybenzoic acid > (6603) 3 > (6603) 4 > (6603) 5 > (6603) -3.53757953643799 > (6603) 3.04084992408752 > (6603) 3 > (6603) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 0.4600 -0.9100 0.0000 C 0 0 0 0 0 0 0.4600 0.0200 0.0000 C 0 0 0 0 0 0 -0.3600 0.4900 0.0000 C 0 0 0 0 0 0 -1.1800 0.0200 0.0000 C 0 0 0 0 0 0 -1.1800 -0.9100 0.0000 C 0 0 0 0 0 0 -0.3600 -1.3800 0.0000 O 0 0 0 0 0 0 -2.0700 -1.4000 0.0000 O 0 0 0 0 0 0 -2.0700 0.5100 0.0000 C 0 0 0 0 0 0 -2.9300 -0.0100 0.0000 C 0 0 0 0 0 0 -0.3700 1.4000 0.0000 C 0 0 0 0 0 0 2.1000 0.0200 0.0000 C 0 0 0 0 0 0 2.1000 -0.9100 0.0000 N 0 0 0 0 0 0 1.2800 -1.3800 0.0000 N 0 0 0 0 0 0 2.9300 0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 11 12 2 0 11 14 1 0 12 13 1 0 M END > (6604) ST039467 > (6604) C10H12N2O2 > (6604) 192.217559814453 > (6604) > (6604) 83 > (6604) D > (6604) 7 > (6604) MyriaScreenII > (6604) http://myriascreen.com/ > (6604) c12c(c(C)c(c(o1)=O)CC)c(C)n[nH]2 > (6604) 5-ethyl-3,4-dimethylpyrano[5,6-d]pyrazol-6-one > (6604) 4 > (6604) 4 > (6604) 1 > (6604) -3.3581006526947 > (6604) 2.24264335632324 > (6604) 2 > (6604) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.2200 0.1100 0.0000 N 0 0 0 0 0 0 0.2600 0.4100 0.0000 N 0 0 0 0 0 0 -0.3000 -0.4300 0.0000 C 0 0 0 0 0 0 0.3000 -1.2600 0.0000 N 0 0 0 0 0 0 1.2200 -0.9200 0.0000 N 0 0 0 0 0 0 -1.3200 -0.4300 0.0000 C 0 0 0 0 0 0 -1.8400 0.4200 0.0000 C 0 0 0 0 0 0 -2.8300 0.4200 0.0000 C 0 0 0 0 0 0 -3.3300 -0.4400 0.0000 C 0 0 0 0 0 0 -2.8300 -1.2800 0.0000 C 0 0 0 0 0 0 -1.8400 -1.2800 0.0000 C 0 0 0 0 0 0 -4.3200 -0.4400 0.0000 O 0 0 0 0 0 0 -4.8200 0.4100 0.0000 C 0 0 0 0 0 0 -3.3000 1.2800 0.0000 O 0 0 0 0 0 0 -4.3100 1.2800 0.0000 C 0 0 0 0 0 0 2.0200 0.7200 0.0000 C 0 0 0 0 0 0 1.9200 1.7100 0.0000 N 0 0 0 0 0 0 2.7300 2.2700 0.0000 C 0 0 0 0 0 0 2.6400 3.3000 0.0000 C 0 0 0 0 0 0 1.7500 3.7100 0.0000 C 0 0 0 0 0 0 0.9200 3.1300 0.0000 C 0 0 0 0 0 0 1.0200 2.1400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 14 15 1 0 16 17 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (6605) ST039468 > (6605) C15H21N5O2 > (6605) 303.364227294922 > (6605) > (6605) 83 > (6605) E > (6605) 7 > (6605) MyriaScreenII > (6605) http://myriascreen.com/ > (6605) n1(nc(c2cc(OC)c(cc2)OC)nn1)CN1CCCCC1 > (6605) 1,2-dimethoxy-4-[2-(piperidylmethyl)(1,2,3,4-tetraazol-5-yl)]benzene > (6605) 7 > (6605) 4 > (6605) 4 > (6605) -4.10396337509155 > (6605) 2.42356705665588 > (6605) 2 > (6605) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 1.3000 3.2500 0.0000 C 0 0 0 0 0 0 2.1600 2.7500 0.0000 C 0 0 0 0 0 0 2.1600 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 N 0 0 0 0 0 0 -2.1700 -2.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -3.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 O 0 0 0 0 0 0 2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 N 0 0 0 0 0 0 3.0300 -1.7500 0.0000 N 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 2.7500 0.0000 C 0 0 0 0 0 0 3.0300 3.2500 0.0000 O 0 0 0 0 0 0 3.9000 2.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 24 1 0 2 3 1 0 2 25 1 0 3 4 2 0 4 5 1 0 4 23 1 0 5 6 1 0 5 19 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 17 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 1 0 17 18 1 0 18 19 2 0 18 22 1 0 19 20 1 0 20 21 3 0 23 24 2 0 25 26 1 0 M END > (6606) ST039535 > (6606) C21H23N3O2 > (6606) 349.432647705078 > (6606) > (6606) 83 > (6606) F > (6606) 7 > (6606) MyriaScreenII > (6606) http://myriascreen.com/ > (6606) c1c(cc(cc1)C1c2c(OC(=C1C#N)N)cc(cc2)N(CC)CC)OC > (6606) 2-amino-7-(diethylamino)-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile > (6606) 5 > (6606) 4 > (6606) 4 > (6606) -4.92378187179565 > (6606) 4.43651914596558 > (6606) 2 > (6606) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 -4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 -5.6200 -0.7500 0.0000 C 0 0 0 0 0 0 -6.4700 -0.2500 0.0000 C 0 0 0 0 0 0 -6.4700 0.7500 0.0000 C 0 0 0 0 0 0 -5.6200 1.2500 0.0000 C 0 0 0 0 0 0 -4.7600 0.7500 0.0000 C 0 0 0 0 0 0 -3.8800 1.2500 0.0000 O 0 0 0 0 0 0 -3.0300 0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 N 0 0 0 0 0 0 -0.4200 1.2500 0.0000 N 0 0 0 0 0 0 0.4400 0.7500 0.0000 C 0 0 0 0 0 0 0.4400 -0.2500 0.0000 O 0 0 0 0 0 0 1.3300 1.2500 0.0000 C 0 0 0 0 0 0 2.1900 0.7500 0.0000 C 0 0 0 0 0 0 3.0400 1.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.7500 0.0000 N 0 0 0 0 0 0 4.7900 1.2500 0.0000 C 0 0 0 0 0 0 5.6500 0.7500 0.0000 C 0 0 0 0 0 0 6.5100 1.2500 0.0000 C 0 0 0 0 0 0 7.3700 0.7500 0.0000 C 0 0 0 0 0 0 7.3700 -0.2500 0.0000 C 0 0 0 0 0 0 6.4800 -0.7500 0.0000 C 0 0 0 0 0 0 5.6200 -0.2500 0.0000 C 0 0 0 0 0 0 3.0400 2.2500 0.0000 O 0 0 0 0 0 0 -2.1700 2.2500 0.0000 O 0 0 0 0 0 0 -7.3700 -0.7500 0.0000 C 0 0 0 0 0 0 -7.3700 -1.7400 0.0000 C 0 0 0 0 0 0 -6.5100 -2.2500 0.0000 C 0 0 0 0 0 0 -5.6400 -1.7400 0.0000 C 0 0 0 0 0 0 -3.8800 -0.7500 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 31 1 0 2 3 1 0 2 30 1 0 3 4 2 0 3 27 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 26 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 25 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (6607) ST039580 > (6607) C23H22BrN3O4 > (6607) 484.349487304688 > (6607) > (6607) 83 > (6607) G > (6607) 7 > (6607) MyriaScreenII > (6607) http://myriascreen.com/ > (6607) c1(c2c(cccc2)ccc1OCC(NNC(=O)CCC(NCc1ccccc1)=O)=O)Br > (6607) N-[2-(1-bromo(2-naphthyloxy))acetylamino]-N'-benzylbutane-1,4-diamide > (6607) 7 > (6607) 4 > (6607) 8 > (6607) -4.41739559173584 > (6607) 2.05848121643066 > (6607) 4 > (6607) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.2500 -0.4100 0.0000 C 0 0 0 0 0 0 1.7400 0.4500 0.0000 N 0 0 0 0 0 0 1.2500 1.3100 0.0000 C 0 0 0 0 0 0 1.7400 2.1700 0.0000 C 0 0 0 0 0 0 2.7500 2.1700 0.0000 O 0 0 0 0 0 0 3.2500 1.3100 0.0000 C 0 0 0 0 0 0 2.7400 0.4500 0.0000 C 0 0 0 0 0 0 0.2400 -0.4100 0.0000 C 0 0 0 0 0 0 -0.2500 -1.2800 0.0000 C 0 0 0 0 0 0 -1.2500 -1.3000 0.0000 C 0 0 0 0 0 0 -1.7600 -0.4100 0.0000 C 0 0 0 0 0 0 -1.2500 0.4500 0.0000 C 0 0 0 0 0 0 -0.2500 0.4500 0.0000 C 0 0 0 0 0 0 -2.7500 -0.3900 0.0000 O 0 0 0 0 0 0 -3.2500 -1.2600 0.0000 C 0 0 0 0 0 0 -1.7400 -2.1700 0.0000 Br 0 0 0 0 0 0 1.7400 -1.2800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 17 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 M END > (6608) ST039618 > (6608) C12H14BrNO3 > (6608) 300.152099609375 > (6608) > (6608) 83 > (6608) H > (6608) 7 > (6608) MyriaScreenII > (6608) http://myriascreen.com/ > (6608) C(N1CCOCC1)(c1cc(Br)c(cc1)OC)=O > (6608) 3-bromo-4-methoxyphenyl morpholin-4-yl ketone > (6608) 4 > (6608) 4 > (6608) 2 > (6608) -3.63859891891479 > (6608) 1.7256532907486 > (6608) 3 > (6608) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -2.4900 -0.8600 0.0000 S 0 0 0 0 0 0 -3.5100 -0.8700 0.0000 N 0 0 0 0 0 0 -4.0100 -1.7500 0.0000 C 0 0 0 0 0 0 -3.5200 -2.6100 0.0000 O 0 0 0 0 0 0 -5.0100 -1.7500 0.0000 C 0 0 0 0 0 0 -1.4900 -0.8600 0.0000 C 0 0 0 0 0 0 -1.0000 -0.0100 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.5000 -0.8600 0.0000 C 0 0 0 0 0 0 1.5100 -0.8600 0.0000 N 0 0 0 0 0 0 2.0100 -0.0200 0.0000 C 0 0 0 0 0 0 3.0100 0.0000 0.0000 N 0 0 0 0 0 0 3.5100 0.8500 0.0000 C 0 0 0 0 0 0 3.0000 1.7300 0.0000 C 0 0 0 0 0 0 3.4700 2.5900 0.0000 C 0 0 0 0 0 0 4.4800 2.6100 0.0000 C 0 0 0 0 0 0 5.0100 1.7400 0.0000 C 0 0 0 0 0 0 4.4900 0.8700 0.0000 C 0 0 0 0 0 0 1.5100 0.8500 0.0000 O 0 0 0 0 0 0 0.0000 -1.7200 0.0000 C 0 0 0 0 0 0 -0.9900 -1.7400 0.0000 C 0 0 0 0 0 0 -2.4900 0.1400 0.0000 O 0 0 0 0 0 0 -2.4800 -1.8800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 2 0 1 23 2 0 2 3 1 0 3 4 2 0 3 5 1 0 6 7 2 0 6 21 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 20 1 0 10 11 1 0 11 12 1 0 11 19 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 2 0 M END > (6609) ST039635 > (6609) C15H15N3O4S > (6609) 333.367919921875 > (6609) > (6609) 83 > (6609) A > (6609) 8 > (6609) MyriaScreenII > (6609) http://myriascreen.com/ > (6609) S(NC(=O)C)(c1ccc(NC(Nc2ccccc2)=O)cc1)(=O)=O > (6609) N-({4-[(phenylamino)carbonylamino]phenyl}sulfonyl)acetamide > (6609) 7 > (6609) 4 > (6609) 0 > (6609) -3.64266514778137 > (6609) 1.27940189838409 > (6609) 4 > (6609) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -3.3800 1.5900 0.0000 C 0 0 0 0 0 0 -2.3900 1.5900 0.0000 C 0 0 0 0 0 0 -1.8800 2.4900 0.0000 N 0 0 0 0 0 0 -0.8900 2.4900 0.0000 N 0 0 0 0 0 0 -0.3400 1.6400 0.0000 C 0 0 0 0 0 0 -0.8200 0.7600 0.0000 O 0 0 0 0 0 0 0.6400 1.6700 0.0000 C 0 0 0 0 0 0 1.1700 0.8400 0.0000 C 0 0 0 0 0 0 2.1400 0.8500 0.0000 C 0 0 0 0 0 0 2.6700 0.0300 0.0000 N 0 0 0 0 0 0 3.6900 0.0700 0.0000 C 0 0 0 0 0 0 4.2300 -0.7800 0.0000 C 0 0 0 0 0 0 5.2300 -0.7400 0.0000 C 0 0 0 0 0 0 5.7700 -1.6100 0.0000 C 0 0 0 0 0 0 5.3000 -2.4800 0.0000 C 0 0 0 0 0 0 4.2900 -2.4900 0.0000 C 0 0 0 0 0 0 3.7400 -1.6300 0.0000 C 0 0 0 0 0 0 2.6200 1.7500 0.0000 O 0 0 0 0 0 0 -1.8700 0.7600 0.0000 O 0 0 0 0 0 0 -4.0100 0.8000 0.0000 O 0 0 0 0 0 0 -4.9400 1.1300 0.0000 C 0 0 0 0 0 0 -4.9100 2.1300 0.0000 C 0 0 0 0 0 0 -3.9600 2.4200 0.0000 C 0 0 0 0 0 0 -5.7700 0.5600 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 23 2 0 2 3 1 0 2 19 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 18 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 M END > (6610) ST039676 > (6610) C16H16BrN3O4 > (6610) 394.224853515625 > (6610) > (6610) 83 > (6610) B > (6610) 8 > (6610) MyriaScreenII > (6610) http://myriascreen.com/ > (6610) c1(C(NNC(=O)CCC(NCc2ccccc2)=O)=O)oc(Br)cc1 > (6610) N-[(5-bromo(2-furyl))carbonylamino]-N'-benzylbutane-1,4-diamide > (6610) 7 > (6610) 4 > (6610) 6 > (6610) -3.19327044487 > (6610) -0.121682517230511 > (6610) 4 > (6610) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.8000 -1.6500 0.0000 C 0 0 0 0 0 0 -0.8000 -1.6400 0.0000 C 0 0 0 0 0 0 -0.3100 -0.7600 0.0000 N 0 0 0 0 0 0 0.6800 -0.7600 0.0000 N 0 0 0 0 0 0 1.2000 0.1000 0.0000 C 0 0 0 0 0 0 0.6800 0.9800 0.0000 O 0 0 0 0 0 0 2.1800 0.1000 0.0000 C 0 0 0 0 0 0 2.6800 0.9500 0.0000 C 0 0 0 0 0 0 3.6800 0.9500 0.0000 C 0 0 0 0 0 0 4.1900 1.8200 0.0000 C 0 0 0 0 0 0 3.6900 2.6800 0.0000 C 0 0 0 0 0 0 2.6800 2.6800 0.0000 C 0 0 0 0 0 0 2.1800 1.8100 0.0000 C 0 0 0 0 0 0 -0.2900 -2.4800 0.0000 O 0 0 0 0 0 0 -2.4200 -2.4400 0.0000 O 0 0 0 0 0 0 -3.3700 -2.1100 0.0000 C 0 0 0 0 0 0 -3.3300 -1.1000 0.0000 C 0 0 0 0 0 0 -2.3700 -0.8300 0.0000 C 0 0 0 0 0 0 -4.1900 -2.6800 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 18 2 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 M END > (6611) ST039681 > (6611) C13H11BrN2O3 > (6611) 323.146026611328 > (6611) > (6611) 83 > (6611) C > (6611) 8 > (6611) MyriaScreenII > (6611) http://myriascreen.com/ > (6611) c1(C(NNC(=O)Cc2ccccc2)=O)oc(Br)cc1 > (6611) N-[(5-bromo(2-furyl))carbonylamino]-2-phenylacetamide > (6611) 5 > (6611) 4 > (6611) 3 > (6611) -3.34681224822998 > (6611) 1.29851162433624 > (6611) 3 > (6611) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 4.0100 0.8600 0.0000 C 0 0 0 0 0 0 5.0000 0.8100 0.0000 C 0 0 0 0 0 0 5.6600 1.5800 0.0000 O 0 0 0 0 0 0 6.6000 1.1900 0.0000 C 0 0 0 0 0 0 6.4800 0.1800 0.0000 C 0 0 0 0 0 0 5.5100 -0.0100 0.0000 C 0 0 0 0 0 0 3.5200 1.7400 0.0000 N 0 0 0 0 0 0 2.4700 1.7400 0.0000 N 0 0 0 0 0 0 1.9800 0.8800 0.0000 C 0 0 0 0 0 0 2.4900 0.0400 0.0000 O 0 0 0 0 0 0 0.9800 0.8600 0.0000 C 0 0 0 0 0 0 0.4600 0.0200 0.0000 C 0 0 0 0 0 0 -0.5300 0.0200 0.0000 C 0 0 0 0 0 0 -1.0300 -0.8400 0.0000 N 0 0 0 0 0 0 -2.0300 -0.8600 0.0000 C 0 0 0 0 0 0 -2.5300 -1.7200 0.0000 C 0 0 0 0 0 0 -3.5500 -1.7400 0.0000 C 0 0 0 0 0 0 -4.0600 -0.8700 0.0000 C 0 0 0 0 0 0 -3.5300 0.0000 0.0000 C 0 0 0 0 0 0 -2.5300 0.0000 0.0000 C 0 0 0 0 0 0 -5.0500 -0.8900 0.0000 O 0 0 0 0 0 0 -5.6000 -0.0400 0.0000 C 0 0 0 0 0 0 -6.6000 -0.0400 0.0000 C 0 0 0 0 0 0 -1.0200 0.8800 0.0000 O 0 0 0 0 0 0 3.4800 0.0100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 25 2 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 24 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 22 23 1 0 M END > (6612) ST039685 > (6612) C17H19N3O5 > (6612) 345.355072021484 > (6612) > (6612) 83 > (6612) D > (6612) 8 > (6612) MyriaScreenII > (6612) http://myriascreen.com/ > (6612) C(c1occc1)(NNC(=O)CCC(Nc1ccc(cc1)OCC)=O)=O > (6612) N-(4-ethoxyphenyl)-N'-(2-furylcarbonylamino)butane-1,4-diamide > (6612) 8 > (6612) 4 > (6612) 6 > (6612) -3.32431840896606 > (6612) 0.434332430362701 > (6612) 5 > (6612) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 2.1700 -1.2600 0.0000 N 0 0 0 0 0 0 3.0300 -0.7700 0.0000 C 0 0 0 0 0 0 3.8900 -1.2800 0.0000 O 0 0 0 0 0 0 3.0500 0.2200 0.0000 C 0 0 0 0 0 0 2.1800 0.7300 0.0000 O 0 0 0 0 0 0 2.2000 1.7400 0.0000 C 0 0 0 0 0 0 3.0800 2.2200 0.0000 C 0 0 0 0 0 0 3.0800 3.2300 0.0000 C 0 0 0 0 0 0 2.2200 3.7400 0.0000 C 0 0 0 0 0 0 1.3500 3.2500 0.0000 C 0 0 0 0 0 0 1.3500 2.2500 0.0000 C 0 0 0 0 0 0 1.3100 -0.7600 0.0000 C 0 0 0 0 0 0 0.4400 -1.2500 0.0000 C 0 0 0 0 0 0 0.4400 -2.2500 0.0000 N 0 0 0 0 0 0 -0.4200 -2.7400 0.0000 C 0 0 0 0 0 0 -0.4200 -3.7400 0.0000 O 0 0 0 0 0 0 -1.2800 -2.2500 0.0000 C 0 0 0 0 0 0 -1.2800 -1.2500 0.0000 O 0 0 0 0 0 0 -2.1600 -0.7300 0.0000 C 0 0 0 0 0 0 -3.0200 -1.2400 0.0000 C 0 0 0 0 0 0 -3.8900 -0.7300 0.0000 C 0 0 0 0 0 0 -3.8900 0.2600 0.0000 C 0 0 0 0 0 0 -3.0200 0.7600 0.0000 C 0 0 0 0 0 0 -2.1600 0.2600 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4200 0.2600 0.0000 C 0 0 0 0 0 0 0.4400 0.7600 0.0000 C 0 0 0 0 0 0 1.3100 0.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 25 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (6613) ST039704 > (6613) C22H26N2O4 > (6613) 382.459533691406 > (6613) > (6613) 83 > (6613) E > (6613) 8 > (6613) MyriaScreenII > (6613) http://myriascreen.com/ > (6613) N(C(=O)COc1ccccc1)C1C(NC(=O)COc2ccccc2)CCCC1 > (6613) 2-phenoxy-N-[2-(2-phenoxyacetylamino)cyclohexyl]acetamide > (6613) 6 > (6613) 4 > (6613) 6 > (6613) -4.84936189651489 > (6613) 4.03404235839844 > (6613) 4 > (6613) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 36 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.0600 0.0000 N 0 0 0 0 0 0 -3.1700 0.1100 0.0000 C 0 0 0 0 0 0 -3.4700 1.0600 0.0000 O 0 0 0 0 0 0 -3.8300 -0.6300 0.0000 C 0 0 0 0 0 0 -3.5000 -1.5800 0.0000 C 0 0 0 0 0 0 -4.1600 -2.3200 0.0000 C 0 0 0 0 0 0 -5.1500 -2.1200 0.0000 O 0 0 0 0 0 0 -5.4600 -1.1600 0.0000 C 0 0 0 0 0 0 -6.4500 -1.0000 0.0000 C 0 0 0 0 0 0 -6.7600 -0.0400 0.0000 C 0 0 0 0 0 0 -6.1000 0.7100 0.0000 C 0 0 0 0 0 0 -5.1200 0.5200 0.0000 C 0 0 0 0 0 0 -4.7900 -0.4200 0.0000 C 0 0 0 0 0 0 -6.4300 1.6800 0.0000 C 0 0 0 0 0 0 -3.8400 -3.2600 0.0000 O 0 0 0 0 0 0 -1.8600 -1.0200 0.0000 C 0 0 0 0 0 0 -0.8600 -1.2100 0.0000 C 0 0 0 0 0 0 -0.2100 -0.4700 0.0000 N 0 0 0 0 0 0 0.7600 -0.6800 0.0000 C 0 0 0 0 0 0 1.0500 -1.6300 0.0000 O 0 0 0 0 0 0 1.4100 0.0500 0.0000 C 0 0 0 0 0 0 2.3900 -0.1600 0.0000 C 0 0 0 0 0 0 3.0600 0.5500 0.0000 C 0 0 0 0 0 0 4.0400 0.3300 0.0000 O 0 0 0 0 0 0 4.7000 1.0600 0.0000 C 0 0 0 0 0 0 4.4000 2.0100 0.0000 C 0 0 0 0 0 0 5.0600 2.7600 0.0000 C 0 0 0 0 0 0 6.0500 2.5300 0.0000 C 0 0 0 0 0 0 6.3500 1.5700 0.0000 C 0 0 0 0 0 0 5.6700 0.8400 0.0000 C 0 0 0 0 0 0 6.7600 3.2600 0.0000 C 0 0 0 0 0 0 2.7700 1.4800 0.0000 O 0 0 0 0 0 0 -0.5100 0.4900 0.0000 C 0 0 0 0 0 0 -1.5200 0.6700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 34 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 15 2 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 33 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 32 2 0 24 25 1 0 25 26 1 0 25 30 2 0 26 27 2 0 27 28 1 0 28 29 2 0 28 31 1 0 29 30 1 0 33 34 1 0 M END > (6614) ST039705 > (6614) C26H30N2O6 > (6614) 466.534088134766 > (6614) > (6614) 83 > (6614) F > (6614) 8 > (6614) MyriaScreenII > (6614) http://myriascreen.com/ > (6614) N1(C(=O)CCC(Oc2ccc(cc2)C)=O)CCN(CC1)C(=O)CCC(Oc1ccc(cc1)C)=O > (6614) 4-methylphenyl 4-(4-{3-[(4-methylphenyl)oxycarbonyl]propanoyl}piperazinyl)-4-o xobutanoate > (6614) 8 > (6614) 4 > (6614) 8 > (6614) -5.15045213699341 > (6614) 3.02843379974365 > (6614) 6 > (6614) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 28 0 0 0 0 0 0 0 0999 V2000 1.9600 -0.0400 0.0000 S 0 0 0 0 0 0 1.4800 0.8400 0.0000 N 0 0 0 0 0 0 0.4800 0.8400 0.0000 N 0 0 0 0 0 0 -0.0300 1.6900 0.0000 C 0 0 0 0 0 0 0.4600 2.5900 0.0000 O 0 0 0 0 0 0 -1.0300 1.7200 0.0000 C 0 0 0 0 0 0 -1.5300 2.5700 0.0000 O 0 0 0 0 0 0 -2.5000 2.5700 0.0000 C 0 0 0 0 0 0 -3.0400 3.4400 0.0000 C 0 0 0 0 0 0 -4.0400 3.4100 0.0000 C 0 0 0 0 0 0 -4.5400 2.5900 0.0000 C 0 0 0 0 0 0 -4.0100 1.6900 0.0000 C 0 0 0 0 0 0 -3.0200 1.7200 0.0000 C 0 0 0 0 0 0 -5.5200 2.5900 0.0000 Br 0 0 0 0 0 0 -2.5300 4.3300 0.0000 Br 0 0 0 0 0 0 2.4600 -0.9200 0.0000 C 0 0 0 0 0 0 1.9600 -1.7800 0.0000 C 0 0 0 0 0 0 2.4600 -2.6300 0.0000 C 0 0 0 0 0 0 3.4600 -2.6300 0.0000 C 0 0 0 0 0 0 3.9800 -3.5100 0.0000 N 0 0 0 0 0 0 5.0000 -3.5000 0.0000 C 0 0 0 0 0 0 5.5200 -4.3300 0.0000 O 0 0 0 0 0 0 5.4600 -2.6000 0.0000 C 0 0 0 0 0 0 3.9500 -1.8000 0.0000 C 0 0 0 0 0 0 3.4700 -0.9300 0.0000 C 0 0 0 0 0 0 2.8600 0.4300 0.0000 O 0 0 0 0 0 0 1.0900 -0.5200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 26 2 0 1 27 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 15 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 1 0 16 25 2 0 17 18 2 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 1 0 21 22 2 0 21 23 1 0 24 25 1 0 M END > (6615) ST039731 > (6615) C16H15Br2N3O5S > (6615) 521.186340332031 > (6615) > (6615) 83 > (6615) G > (6615) 8 > (6615) MyriaScreenII > (6615) http://myriascreen.com/ > (6615) S(NNC(=O)COc1c(cc(cc1)Br)Br)(c1ccc(NC(=O)C)cc1)(=O)=O > (6615) N-({[4-(acetylamino)phenyl]sulfonyl}amino)-2-(2,4-dibromophenoxy)acetamide > (6615) 8 > (6615) 3 > (6615) 4 > (6615) -3.97499513626099 > (6615) 1.60561919212341 > (6615) 5 > (6615) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 3.0300 0.1800 0.0000 S 0 0 0 0 0 0 3.9100 0.6600 0.0000 N 0 0 0 0 0 0 3.9200 1.6600 0.0000 C 0 0 0 0 0 0 4.7900 2.1500 0.0000 O 0 0 0 0 0 0 3.0600 2.1600 0.0000 C 0 0 0 0 0 0 2.1500 -0.3200 0.0000 C 0 0 0 0 0 0 1.2700 0.1900 0.0000 C 0 0 0 0 0 0 0.4100 -0.3100 0.0000 C 0 0 0 0 0 0 0.4100 -1.3100 0.0000 C 0 0 0 0 0 0 -0.4600 -1.8000 0.0000 N 0 0 0 0 0 0 -1.3300 -1.2900 0.0000 S 0 0 0 0 0 0 -2.2000 -0.7900 0.0000 C 0 0 0 0 0 0 -3.0600 -1.2800 0.0000 C 0 0 0 0 0 0 -3.9200 -0.7900 0.0000 C 0 0 0 0 0 0 -3.9200 0.2100 0.0000 C 0 0 0 0 0 0 -3.0600 0.7100 0.0000 C 0 0 0 0 0 0 -2.2000 0.2100 0.0000 C 0 0 0 0 0 0 -4.7900 0.7200 0.0000 Cl 0 0 0 0 0 0 -0.8200 -0.4300 0.0000 O 0 0 0 0 0 0 -1.8300 -2.1600 0.0000 O 0 0 0 0 0 0 1.2700 -1.8100 0.0000 C 0 0 0 0 0 0 2.1400 -1.3200 0.0000 C 0 0 0 0 0 0 3.5200 -0.7000 0.0000 O 0 0 0 0 0 0 2.5400 1.0500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 2 0 1 24 2 0 2 3 1 0 3 4 2 0 3 5 1 0 6 7 2 0 6 22 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 21 1 0 10 11 1 0 11 12 1 0 11 19 2 0 11 20 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 21 22 2 0 M END > (6616) ST039737 > (6616) C14H13ClN2O5S2 > (6616) 388.852386474609 > (6616) > (6616) 83 > (6616) H > (6616) 8 > (6616) MyriaScreenII > (6616) http://myriascreen.com/ > (6616) S(NC(=O)C)(c1ccc(NS(c2ccc(cc2)Cl)(=O)=O)cc1)(=O)=O > (6616) N-[(4-{[(4-chlorophenyl)sulfonyl]amino}phenyl)sulfonyl]acetamide > (6616) 7 > (6616) 4 > (6616) 0 > (6616) -3.82619428634644 > (6616) 1.1792585849762 > (6616) 5 > (6616) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.5400 0.0700 0.0000 S 0 0 0 0 0 0 -2.5100 0.1000 0.0000 N 0 0 0 0 0 0 -3.0100 -0.7200 0.0000 C 0 0 0 0 0 0 -3.9900 -0.7200 0.0000 C 0 0 0 0 0 0 -4.5100 -1.5600 0.0000 C 0 0 0 0 0 0 -4.0400 -2.4100 0.0000 C 0 0 0 0 0 0 -3.0700 -2.4200 0.0000 C 0 0 0 0 0 0 -2.5400 -1.5800 0.0000 C 0 0 0 0 0 0 -4.5200 -3.2800 0.0000 C 0 0 0 0 0 0 -4.5100 0.1400 0.0000 C 0 0 0 0 0 0 -0.5500 0.0600 0.0000 C 0 0 0 0 0 0 -0.0900 -0.7800 0.0000 C 0 0 0 0 0 0 0.8600 -0.8000 0.0000 C 0 0 0 0 0 0 1.3700 0.0400 0.0000 C 0 0 0 0 0 0 3.0400 0.0400 0.0000 N 0 0 0 0 0 0 3.5300 0.8700 0.0000 C 0 0 0 0 0 0 3.0300 1.7400 0.0000 C 0 0 0 0 0 0 2.0700 1.8500 0.0000 S 0 0 0 0 0 0 1.8900 2.8200 0.0000 C 0 0 0 0 0 0 2.7200 3.2800 0.0000 C 0 0 0 0 0 0 3.4400 2.6300 0.0000 C 0 0 0 0 0 0 4.5200 0.8700 0.0000 O 0 0 0 0 0 0 0.9000 0.8800 0.0000 C 0 0 0 0 0 0 -0.0600 0.9000 0.0000 C 0 0 0 0 0 0 -1.5100 1.0700 0.0000 O 0 0 0 0 0 0 -1.5600 -0.8800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 25 2 0 1 26 2 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 10 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 11 12 1 0 11 24 2 0 12 13 2 0 13 14 1 0 14 15 1 0 14 23 2 0 15 16 1 0 16 17 1 0 16 22 2 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 20 21 1 0 23 24 1 0 M END > (6617) ST039778 > (6617) C19H18N2O3S2 > (6617) 386.49560546875 > (6617) > (6617) 83 > (6617) A > (6617) 9 > (6617) MyriaScreenII > (6617) http://myriascreen.com/ > (6617) S(Nc1c(cc(cc1)C)C)(c1ccc(NC(c2sccc2)=O)cc1)(=O)=O > (6617) N-(4-{[(2,4-dimethylphenyl)amino]sulfonyl}phenyl)-2-thienylcarboxamide > (6617) 5 > (6617) 4 > (6617) 1 > (6617) -4.95666694641113 > (6617) 4.53221940994263 > (6617) 3 > (6617) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 C 0 0 0 0 0 0 -2.1600 1.0000 0.0000 C 0 0 0 0 0 0 -2.1600 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5000 0.0000 N 0 0 0 0 0 0 2.1600 -0.5000 0.0000 O 0 0 0 0 0 0 1.3000 1.0000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 M END > (6618) ST039780 > (6618) C8H10N2O > (6618) 150.180282592773 > (6618) > (6618) 83 > (6618) B > (6618) 9 > (6618) MyriaScreenII > (6618) http://myriascreen.com/ > (6618) C(C(c1ccccc1)N)(=O)N > (6618) 2-amino-2-phenylacetamide > (6618) 3 > (6618) 4 > (6618) 1 > (6618) -2.19322156906128 > (6618) -0.64784836769104 > (6618) 1 > (6618) 4 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 0.9900 0.0600 0.0000 C 0 0 0 0 0 0 1.5000 -0.7800 0.0000 N 0 0 0 0 0 0 2.5000 -0.7800 0.0000 C 0 0 0 0 0 0 2.5000 0.2100 0.0000 C 0 0 0 0 0 0 3.5100 -0.7800 0.0000 C 0 0 0 0 0 0 2.5100 -1.7800 0.0000 C 0 0 0 0 0 0 1.4900 0.9400 0.0000 O 0 0 0 0 0 0 -0.0100 0.0600 0.0000 C 0 0 0 0 0 0 -0.5000 0.9000 0.0000 O 0 0 0 0 0 0 -1.5000 0.8800 0.0000 C 0 0 0 0 0 0 -1.9900 0.0400 0.0000 C 0 0 0 0 0 0 -1.4800 -0.8600 0.0000 C 0 0 0 0 0 0 -2.9900 0.0300 0.0000 C 0 0 0 0 0 0 -3.5100 0.9200 0.0000 C 0 0 0 0 0 0 -2.9900 1.7800 0.0000 C 0 0 0 0 0 0 -2.0000 1.7700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (6619) ST039803 > (6619) C13H19NO2 > (6619) 221.299392700195 > (6619) > (6619) 83 > (6619) C > (6619) 9 > (6619) MyriaScreenII > (6619) http://myriascreen.com/ > (6619) C(NC(C)(C)C)(=O)COc1c(C)cccc1 > (6619) N-(tert-butyl)-2-(2-methylphenoxy)acetamide > (6619) 3 > (6619) 4 > (6619) 3 > (6619) -3.95726418495178 > (6619) 3.2764413356781 > (6619) 2 > (6619) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 28 0 0 0 0 0 0 0 0999 V2000 -1.9900 -0.4500 0.0000 C 0 0 0 0 0 0 -2.5100 -1.3100 0.0000 C 0 0 0 0 0 0 -2.0600 -2.2100 0.0000 C 0 0 0 0 0 0 -2.5800 -3.0500 0.0000 C 0 0 0 0 0 0 -3.5900 -3.0000 0.0000 C 0 0 0 0 0 0 -4.0600 -2.1200 0.0000 C 0 0 0 0 0 0 -3.5100 -1.2700 0.0000 C 0 0 0 0 0 0 -4.1600 -3.8400 0.0000 O 0 0 0 0 0 0 -3.7400 -4.7500 0.0000 C 0 0 0 0 0 0 -2.1100 -3.9300 0.0000 Br 0 0 0 0 0 0 -1.0200 -0.4500 0.0000 N 0 0 0 0 0 0 -0.5100 0.4100 0.0000 C 0 0 0 0 0 0 0.4800 0.3800 0.0000 C 0 0 0 0 0 0 0.9900 1.2500 0.0000 N 0 0 0 0 0 0 1.9900 1.2500 0.0000 C 0 0 0 0 0 0 2.4800 0.3600 0.0000 C 0 0 0 0 0 0 3.4800 0.3600 0.0000 C 0 0 0 0 0 0 3.9900 -0.5000 0.0000 C 0 0 0 0 0 0 3.4500 -1.3900 0.0000 C 0 0 0 0 0 0 2.4800 -1.3700 0.0000 C 0 0 0 0 0 0 1.9900 -0.4800 0.0000 C 0 0 0 0 0 0 3.9200 -2.2700 0.0000 O 0 0 0 0 0 0 3.3900 -3.1100 0.0000 C 0 0 0 0 0 0 5.0000 -0.5000 0.0000 Br 0 0 0 0 0 0 2.5000 2.1100 0.0000 O 0 0 0 0 0 0 -0.9900 1.2700 0.0000 C 0 0 0 0 0 0 -2.5100 0.4100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 27 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 11 12 1 0 12 13 1 0 12 26 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 25 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 M END > (6620) ST039805 > (6620) C19H20Br2N2O4 > (6620) 500.186889648438 > (6620) > (6620) 83 > (6620) D > (6620) 9 > (6620) MyriaScreenII > (6620) http://myriascreen.com/ > (6620) C(c1cc(Br)c(cc1)OC)(NC(CNC(c1cc(Br)c(cc1)OC)=O)C)=O > (6620) (3-bromo-4-methoxyphenyl)-N-{2-[(3-bromo-4-methoxyphenyl)carbonylamino]-isopro pyl}carboxamide > (6620) 6 > (6620) 4 > (6620) 7 > (6620) -5.03464078903198 > (6620) 4.61852693557739 > (6620) 4 > (6620) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 2.5200 -0.2800 0.0000 C 0 0 0 0 0 0 2.9300 0.6100 0.0000 O 0 0 0 0 0 0 1.5100 -0.4000 0.0000 C 0 0 0 0 0 0 0.9100 0.4000 0.0000 O 0 0 0 0 0 0 -0.0900 0.2800 0.0000 C 0 0 0 0 0 0 -0.7000 1.1000 0.0000 C 0 0 0 0 0 0 -1.6800 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 0.0200 0.0000 C 0 0 0 0 0 0 -1.4500 -0.7700 0.0000 C 0 0 0 0 0 0 -0.4700 -0.6200 0.0000 C 0 0 0 0 0 0 -3.0800 -0.0900 0.0000 C 0 0 0 0 0 0 3.0800 -1.1000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 12 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 M END > (6621) ST039808 > (6621) C9H11NO2 > (6621) 165.191879272461 > (6621) > (6621) 83 > (6621) E > (6621) 9 > (6621) MyriaScreenII > (6621) http://myriascreen.com/ > (6621) C(=O)(COc1ccc(cc1)C)N > (6621) 2-(4-methylphenoxy)acetamide > (6621) 3 > (6621) 4 > (6621) 2 > (6621) -2.89212036132813 > (6621) 1.16762566566467 > (6621) 2 > (6621) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.5100 0.8600 0.0000 O 0 0 0 0 0 0 -1.0000 0.0200 0.0000 C 0 0 0 0 0 0 -1.5000 -0.8600 0.0000 O 0 0 0 0 0 0 0.0000 -0.0100 0.0000 C 0 0 0 0 0 0 0.5100 -0.8500 0.0000 O 0 0 0 0 0 0 1.4800 -0.8400 0.0000 C 0 0 0 0 0 0 2.0000 -1.7200 0.0000 C 0 0 0 0 0 0 3.0100 -1.6900 0.0000 C 0 0 0 0 0 0 3.5100 -0.8800 0.0000 C 0 0 0 0 0 0 2.9700 0.0100 0.0000 C 0 0 0 0 0 0 1.9800 -0.0100 0.0000 C 0 0 0 0 0 0 4.5100 -0.8600 0.0000 C 0 0 0 0 0 0 1.5100 -2.6000 0.0000 Br 0 0 0 0 0 0 -2.5200 0.8600 0.0000 C 0 0 0 0 0 0 -3.0100 1.7300 0.0000 C 0 0 0 0 0 0 -2.5200 2.6000 0.0000 O 0 0 0 0 0 0 -1.5100 2.6000 0.0000 C 0 0 0 0 0 0 -4.0200 1.7300 0.0000 C 0 0 0 0 0 0 -4.5100 0.8600 0.0000 C 0 0 0 0 0 0 -4.0200 -0.0100 0.0000 C 0 0 0 0 0 0 -3.0100 -0.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 13 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 14 15 1 0 14 21 2 0 15 16 1 0 15 18 2 0 16 17 1 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (6622) ST039823 > (6622) C16H15BrO4 > (6622) 351.196685791016 > (6622) > (6622) 83 > (6622) F > (6622) 9 > (6622) MyriaScreenII > (6622) http://myriascreen.com/ > (6622) O(C(=O)COc1c(cc(cc1)C)Br)c1c(OC)cccc1 > (6622) 2-methoxyphenyl 2-(2-bromo-4-methylphenoxy)acetate > (6622) 4 > (6622) 4 > (6622) 6 > (6622) -4.76274299621582 > (6622) 4.78294467926025 > (6622) 4 > (6622) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 2.2500 -1.2300 0.0000 S 0 0 0 0 0 0 3.2400 -1.2300 0.0000 N 0 0 0 0 0 0 3.7400 -0.3600 0.0000 C 0 0 0 0 0 0 4.7500 -0.3600 0.0000 C 0 0 0 0 0 0 5.2500 -1.2300 0.0000 O 0 0 0 0 0 0 4.7500 -2.0900 0.0000 C 0 0 0 0 0 0 3.7400 -2.0900 0.0000 C 0 0 0 0 0 0 1.2500 -1.2300 0.0000 C 0 0 0 0 0 0 0.7500 -2.1000 0.0000 C 0 0 0 0 0 0 -0.2500 -2.1000 0.0000 C 0 0 0 0 0 0 -0.7500 -1.2300 0.0000 C 0 0 0 0 0 0 -1.7400 -1.2300 0.0000 N 0 0 0 0 0 0 -2.2400 -0.3700 0.0000 C 0 0 0 0 0 0 -1.7400 0.5000 0.0000 O 0 0 0 0 0 0 -3.2400 -0.3700 0.0000 C 0 0 0 0 0 0 -3.7400 0.4900 0.0000 C 0 0 0 0 0 0 -4.7500 0.4900 0.0000 C 0 0 0 0 0 0 -5.2500 1.3600 0.0000 C 0 0 0 0 0 0 -4.7500 2.2300 0.0000 C 0 0 0 0 0 0 -3.7400 2.2300 0.0000 C 0 0 0 0 0 0 -3.2400 1.3700 0.0000 C 0 0 0 0 0 0 -0.2500 -0.3700 0.0000 C 0 0 0 0 0 0 0.7500 -0.3700 0.0000 C 0 0 0 0 0 0 2.2500 -2.2300 0.0000 O 0 0 0 0 0 0 2.2500 -0.2300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 24 2 0 1 25 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 8 23 2 0 9 10 2 0 10 11 1 0 11 12 1 0 11 22 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 22 23 1 0 M END > (6623) ST039834 > (6623) C18H20N2O4S > (6623) 360.433868408203 > (6623) > (6623) 83 > (6623) G > (6623) 9 > (6623) MyriaScreenII > (6623) http://myriascreen.com/ > (6623) S(N1CCOCC1)(c1ccc(NC(=O)Cc2ccccc2)cc1)(=O)=O > (6623) N-[4-(morpholin-4-ylsulfonyl)phenyl]-2-phenylacetamide > (6623) 6 > (6623) 4 > (6623) 1 > (6623) -4.19910335540771 > (6623) 2.09300422668457 > (6623) 4 > (6623) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.0100 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8600 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2600 0.0000 C 0 0 0 0 0 0 -2.5900 0.2400 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2600 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2600 0.0000 C 0 0 0 0 0 0 -2.5900 -1.7600 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2600 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8600 1.2500 0.0000 C 0 0 0 0 0 0 1.7200 1.7500 0.0000 C 0 0 0 0 0 0 2.5900 1.2600 0.0000 C 0 0 0 0 0 0 3.4600 1.7600 0.0000 N 0 0 0 0 0 0 2.5900 0.2600 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 9 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 9 15 2 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 M END > (6624) ST039838 > (6624) C14H13N > (6624) 195.263961791992 > (6624) > (6624) 83 > (6624) H > (6624) 9 > (6624) MyriaScreenII > (6624) http://myriascreen.com/ > (6624) C(=C\c1ccccc1)/c1ccc(N)cc1 > (6624) 4-((1E)-2-phenylvinyl)phenylamine > (6624) 1 > (6624) 4 > (6624) 0 > (6624) -4.20871067047119 > (6624) 4.32684135437012 > (6624) 0 > (6624) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 0.0100 -1.7300 0.0000 C 0 0 0 0 0 0 -0.4700 -2.6000 0.0000 C 0 0 0 0 0 0 0.0400 -3.4600 0.0000 C 0 0 0 0 0 0 1.0200 -3.4600 0.0000 C 0 0 0 0 0 0 1.5100 -2.6000 0.0000 C 0 0 0 0 0 0 1.0200 -1.7300 0.0000 C 0 0 0 0 0 0 1.5400 -0.8500 0.0000 C 0 0 0 0 0 0 1.5400 -4.3600 0.0000 Br 0 0 0 0 0 0 -1.4900 -2.6000 0.0000 Br 0 0 0 0 0 0 -0.4800 -0.8400 0.0000 O 0 0 0 0 0 0 -1.5000 -0.8200 0.0000 C 0 0 0 0 0 0 -1.9900 0.0100 0.0000 C 0 0 0 0 0 0 -1.5200 0.8800 0.0000 N 0 0 0 0 0 0 -0.5100 0.8800 0.0000 N 0 0 0 0 0 0 0.0100 1.7200 0.0000 C 0 0 0 0 0 0 1.0000 1.7400 0.0000 N 0 0 0 0 0 0 1.4900 2.6000 0.0000 C 0 0 0 0 0 0 0.9800 3.4800 0.0000 C 0 0 0 0 0 0 1.4600 4.3300 0.0000 C 0 0 0 0 0 0 2.4700 4.3600 0.0000 C 0 0 0 0 0 0 2.9800 3.5000 0.0000 C 0 0 0 0 0 0 2.4700 2.6200 0.0000 C 0 0 0 0 0 0 -0.4900 2.5900 0.0000 O 0 0 0 0 0 0 -2.9800 0.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 24 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (6625) ST039842 > (6625) C16H15Br2N3O3 > (6625) 457.121520996094 > (6625) > (6625) 83 > (6625) A > (6625) 10 > (6625) MyriaScreenII > (6625) http://myriascreen.com/ > (6625) c1(c(cc(cc1C)Br)Br)OCC(NNC(Nc1ccccc1)=O)=O > (6625) 2-(2,4-dibromo-6-methylphenoxy)-N-[(phenylamino)carbonylamino]acetamide > (6625) 6 > (6625) 4 > (6625) 4 > (6625) -4.30677843093872 > (6625) 3.37028884887695 > (6625) 3 > (6625) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -0.5000 0.0800 0.0000 C 0 0 0 0 0 0 -1.0900 0.8700 0.0000 C 0 0 0 0 0 0 -0.7100 1.7900 0.0000 C 0 0 0 0 0 0 0.2800 1.9100 0.0000 C 0 0 0 0 0 0 0.8800 1.1200 0.0000 C 0 0 0 0 0 0 0.5000 0.2000 0.0000 C 0 0 0 0 0 0 1.8800 1.2500 0.0000 C 0 0 0 0 0 0 2.4800 0.4500 0.0000 C 0 0 0 0 0 0 3.4700 0.5700 0.0000 O 0 0 0 0 0 0 2.1000 -0.4800 0.0000 O 0 0 0 0 0 0 -2.1000 0.7500 0.0000 O 0 0 0 0 0 0 -2.4800 -0.1700 0.0000 C 0 0 0 0 0 0 -3.4700 -0.2900 0.0000 C 0 0 0 0 0 0 -0.8800 -0.8500 0.0000 O 0 0 0 0 0 0 -0.2600 -1.6500 0.0000 C 0 0 0 0 0 0 -0.6500 -2.5700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 1 0 14 15 1 0 15 16 1 0 M END > (6626) ST039870 > (6626) C12H16O4 > (6626) 224.256637573242 > (6626) > (6626) 83 > (6626) B > (6626) 10 > (6626) MyriaScreenII > (6626) http://myriascreen.com/ > (6626) c1(c(ccc(c1)CC(=O)O)OCC)OCC > (6626) 2-(3,4-diethoxyphenyl)acetic acid > (6626) 4 > (6626) 4 > (6626) 7 > (6626) -3.58665776252747 > (6626) 2.51555514335632 > (6626) 4 > (6626) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 28 0 0 0 0 0 0 0 0999 V2000 1.2500 -1.1400 0.0000 C 0 0 0 0 0 0 0.4400 -0.5800 0.0000 N 0 0 0 0 0 0 0.5300 0.4000 0.0000 C 0 0 0 0 0 0 -0.2900 0.9900 0.0000 C 0 0 0 0 0 0 -1.1900 0.5600 0.0000 N 0 0 0 0 0 0 -2.0100 1.1400 0.0000 C 0 0 0 0 0 0 -1.9300 2.1300 0.0000 O 0 0 0 0 0 0 -2.9100 0.7100 0.0000 C 0 0 0 0 0 0 -2.9800 -0.2800 0.0000 O 0 0 0 0 0 0 -3.8900 -0.7200 0.0000 C 0 0 0 0 0 0 -4.7100 -0.1400 0.0000 C 0 0 0 0 0 0 -5.6100 -0.5700 0.0000 C 0 0 0 0 0 0 -5.7000 -1.5700 0.0000 C 0 0 0 0 0 0 -6.5800 -2.0400 0.0000 Br 0 0 0 0 0 0 -4.8500 -2.1300 0.0000 C 0 0 0 0 0 0 -3.9600 -1.6800 0.0000 C 0 0 0 0 0 0 1.4900 0.8700 0.0000 C 0 0 0 0 0 0 1.1900 -2.1300 0.0000 O 0 0 0 0 0 0 2.1500 -0.7200 0.0000 C 0 0 0 0 0 0 2.9700 -1.2800 0.0000 O 0 0 0 0 0 0 3.8700 -0.8700 0.0000 C 0 0 0 0 0 0 3.9300 0.1300 0.0000 C 0 0 0 0 0 0 4.8400 0.5600 0.0000 C 0 0 0 0 0 0 5.6800 -0.0100 0.0000 C 0 0 0 0 0 0 6.5800 0.4300 0.0000 Br 0 0 0 0 0 0 5.6100 -0.9900 0.0000 C 0 0 0 0 0 0 4.7000 -1.4200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 19 1 0 2 3 1 0 3 4 1 0 3 17 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 19 20 1 0 20 21 1 0 21 22 1 0 21 27 2 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 M END > (6627) ST039873 > (6627) C19H20Br2N2O4 > (6627) 500.186889648438 > (6627) > (6627) 83 > (6627) C > (6627) 10 > (6627) MyriaScreenII > (6627) http://myriascreen.com/ > (6627) C(NC(CNC(=O)COc1ccc(cc1)Br)C)(=O)COc1ccc(cc1)Br > (6627) 2-(4-bromophenoxy)-N-{2-[2-(4-bromophenoxy)acetylamino]-isopropyl}acetamide > (6627) 6 > (6627) 4 > (6627) 7 > (6627) -4.83947849273682 > (6627) 3.92373442649841 > (6627) 4 > (6627) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -1.8500 1.0600 0.0000 N 0 0 0 0 0 0 -1.9400 2.0600 0.0000 N 0 0 0 0 0 0 -2.9100 2.2800 0.0000 C 0 0 0 0 0 0 -3.4300 1.4500 0.0000 C 0 0 0 0 0 0 -2.7800 0.6800 0.0000 C 0 0 0 0 0 0 -0.9900 0.5800 0.0000 C 0 0 0 0 0 0 -0.9900 -0.4300 0.0000 C 0 0 0 0 0 0 -0.1400 -0.9400 0.0000 C 0 0 0 0 0 0 -0.1400 -1.9300 0.0000 C 0 0 0 0 0 0 0.7300 -2.4400 0.0000 N 0 0 0 0 0 0 0.7300 -0.4300 0.0000 C 0 0 0 0 0 0 0.7300 0.5800 0.0000 C 0 0 0 0 0 0 -0.1400 1.0600 0.0000 C 0 0 0 0 0 0 2.7800 0.8300 0.0000 C 0 0 0 0 0 0 1.9800 1.4400 0.0000 C 0 0 0 0 0 0 1.0600 1.0600 0.0000 O 0 0 0 0 0 0 2.1300 2.4400 0.0000 O 0 0 0 0 0 0 2.6400 -0.1900 0.0000 C 0 0 0 0 0 0 3.4400 -0.8100 0.0000 O 0 0 0 0 0 0 1.6900 -0.5600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 6 1 0 2 3 2 0 3 4 1 0 4 5 2 0 6 7 1 0 6 13 2 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 17 1 0 18 19 2 0 18 20 1 0 M END > (6628) ST039901 > (6628) C13H15N3O4 > (6628) 277.279907226563 > (6628) > (6628) 83 > (6628) D > (6628) 10 > (6628) MyriaScreenII > (6628) http://myriascreen.com/ > (6628) n1(nccc1)c1cc(CN)ccc1.C(C(=O)O)C(=O)O > (6628) (3-pyrazolylphenyl)methylamine, propanedioic acid > (6628) 7 > (6628) 4 > (6628) 5 > (6628) -3.10285091400146 > (6628) 0.844822824001312 > (6628) 4 > (6628) 4 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -3.5600 -0.1100 0.0000 C 0 0 0 0 0 0 -4.5100 -0.4100 0.0000 N 0 0 0 0 0 0 -5.1000 0.4000 0.0000 N 0 0 0 0 0 0 -4.5100 1.2100 0.0000 C 0 0 0 0 0 0 -3.5600 0.9000 0.0000 C 0 0 0 0 0 0 -4.8200 2.1500 0.0000 C 0 0 0 0 0 0 -2.7000 -0.6100 0.0000 C 0 0 0 0 0 0 -1.8300 -0.1100 0.0000 N 0 0 0 0 0 0 -0.9700 -0.6100 0.0000 N 0 0 0 0 0 0 -0.1100 -0.1100 0.0000 C 0 0 0 0 0 0 -0.1000 0.8900 0.0000 O 0 0 0 0 0 0 0.7600 -0.6200 0.0000 C 0 0 0 0 0 0 1.6300 -0.1200 0.0000 O 0 0 0 0 0 0 2.5000 -0.6400 0.0000 C 0 0 0 0 0 0 2.5000 -1.6400 0.0000 C 0 0 0 0 0 0 3.3600 -2.1400 0.0000 C 0 0 0 0 0 0 4.2300 -1.6400 0.0000 C 0 0 0 0 0 0 4.2300 -0.6400 0.0000 C 0 0 0 0 0 0 3.3600 -0.1400 0.0000 C 0 0 0 0 0 0 5.1000 -2.1500 0.0000 C 0 0 0 0 0 0 -2.7000 -1.6100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 7 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 7 8 1 0 7 21 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (6629) ST039939 > (6629) C14H16N4O3 > (6629) 288.306213378906 > (6629) > (6629) 83 > (6629) E > (6629) 10 > (6629) MyriaScreenII > (6629) http://myriascreen.com/ > (6629) c1([nH]nc(c1)C)C(NNC(=O)COc1ccc(cc1)C)=O > (6629) 2-(4-methylphenoxy)-N-[(3-methylpyrazol-5-yl)carbonylamino]acetamide > (6629) 7 > (6629) 4 > (6629) 4 > (6629) -3.11281323432922 > (6629) 0.645354926586151 > (6629) 3 > (6629) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 29 0 0 0 0 0 0 0 0999 V2000 -1.2400 1.2800 0.0000 C 0 0 0 0 0 0 -0.7100 0.4400 0.0000 N 0 0 0 0 0 0 0.2600 0.4400 0.0000 N 0 0 0 0 0 0 0.7600 -0.4300 0.0000 C 0 0 0 0 0 0 0.2600 -1.2800 0.0000 O 0 0 0 0 0 0 1.7500 -0.4200 0.0000 C 0 0 0 0 0 0 2.2400 -1.3000 0.0000 C 0 0 0 0 0 0 3.2500 -1.3000 0.0000 C 0 0 0 0 0 0 3.7500 -2.1800 0.0000 N 0 0 0 0 0 0 4.7600 -2.1600 0.0000 C 0 0 0 0 0 0 5.2700 -3.0200 0.0000 C 0 0 0 0 0 0 4.7800 -3.8800 0.0000 Cl 0 0 0 0 0 0 6.2600 -3.0100 0.0000 C 0 0 0 0 0 0 6.7800 -2.1400 0.0000 C 0 0 0 0 0 0 6.2600 -1.2700 0.0000 C 0 0 0 0 0 0 5.2600 -1.3000 0.0000 C 0 0 0 0 0 0 3.7500 -0.4300 0.0000 O 0 0 0 0 0 0 -0.7700 2.1500 0.0000 O 0 0 0 0 0 0 -2.2600 1.2800 0.0000 C 0 0 0 0 0 0 -2.7900 2.1200 0.0000 O 0 0 0 0 0 0 -3.7700 2.1200 0.0000 C 0 0 0 0 0 0 -4.2900 2.9800 0.0000 C 0 0 0 0 0 0 -5.3100 2.9400 0.0000 C 0 0 0 0 0 0 -5.7700 2.0800 0.0000 C 0 0 0 0 0 0 -5.2900 1.2300 0.0000 C 0 0 0 0 0 0 -4.2900 1.2300 0.0000 C 0 0 0 0 0 0 -6.7800 2.0500 0.0000 Br 0 0 0 0 0 0 -3.8000 3.8800 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 19 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 19 20 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 22 28 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 M END > (6630) ST039964 > (6630) C18H16Br2ClN3O4 > (6630) 533.603576660156 > (6630) > (6630) 83 > (6630) F > (6630) 10 > (6630) MyriaScreenII > (6630) http://myriascreen.com/ > (6630) C(NNC(=O)CCC(Nc1c(Cl)cccc1)=O)(=O)COc1c(cc(cc1)Br)Br > (6630) N'-[2-(2,4-dibromophenoxy)acetylamino]-N-(2-chlorophenyl)butane-1,4-diamide > (6630) 7 > (6630) 3 > (6630) 7 > (6630) -4.35821914672852 > (6630) 2.70978212356567 > (6630) 4 > (6630) 3 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 3.3500 -0.0700 0.0000 S 0 0 0 0 0 0 4.3500 -0.0700 0.0000 N 0 0 0 0 0 0 4.9700 -0.8500 0.0000 C 0 0 0 0 0 0 5.9200 -0.5200 0.0000 C 0 0 0 0 0 0 5.8600 0.4700 0.0000 C 0 0 0 0 0 0 4.9300 0.7500 0.0000 C 0 0 0 0 0 0 6.6900 -1.1600 0.0000 C 0 0 0 0 0 0 6.5200 -2.1400 0.0000 C 0 0 0 0 0 0 5.5800 -2.4900 0.0000 C 0 0 0 0 0 0 4.7800 -1.8500 0.0000 C 0 0 0 0 0 0 2.3600 -0.0900 0.0000 C 0 0 0 0 0 0 1.8200 0.7600 0.0000 C 0 0 0 0 0 0 0.8300 0.7500 0.0000 C 0 0 0 0 0 0 0.3400 -0.1100 0.0000 C 0 0 0 0 0 0 -0.6500 -0.1100 0.0000 N 0 0 0 0 0 0 -1.1700 0.7500 0.0000 C 0 0 0 0 0 0 -0.6500 1.6000 0.0000 O 0 0 0 0 0 0 -2.1600 0.7500 0.0000 C 0 0 0 0 0 0 -2.6400 1.6100 0.0000 O 0 0 0 0 0 0 -3.6700 1.6000 0.0000 C 0 0 0 0 0 0 -4.1800 0.7500 0.0000 C 0 0 0 0 0 0 -5.1600 0.7500 0.0000 C 0 0 0 0 0 0 -5.6900 1.6300 0.0000 C 0 0 0 0 0 0 -5.1700 2.4900 0.0000 C 0 0 0 0 0 0 -4.1600 2.4700 0.0000 C 0 0 0 0 0 0 -6.6900 1.6700 0.0000 Br 0 0 0 0 0 0 -5.6800 -0.1200 0.0000 C 0 0 0 0 0 0 0.8700 -0.9700 0.0000 C 0 0 0 0 0 0 1.8500 -0.9600 0.0000 C 0 0 0 0 0 0 3.3300 0.9100 0.0000 O 0 0 0 0 0 0 3.3500 -1.0700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 30 2 0 1 31 2 0 2 3 1 0 2 6 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 2 0 11 29 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 28 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 22 27 1 0 23 24 2 0 23 26 1 0 24 25 1 0 28 29 2 0 M END > (6631) ST039967 > (6631) C23H21BrN2O4S > (6631) 501.400817871094 > (6631) > (6631) 83 > (6631) G > (6631) 10 > (6631) MyriaScreenII > (6631) http://myriascreen.com/ > (6631) S(N1c2c(cccc2)CC1)(c1ccc(NC(=O)COc2cc(C)c(cc2)Br)cc1)(=O)=O > (6631) 2-(4-bromo-3-methylphenoxy)-N-[4-(indolinylsulfonyl)phenyl]acetamide > (6631) 6 > (6631) 3 > (6631) 3 > (6631) -5.50946283340454 > (6631) 5.02381181716919 > (6631) 4 > (6631) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.0900 -1.0200 0.0000 C 0 0 0 0 0 0 -0.1600 -0.6700 0.0000 N 0 0 0 0 0 0 0.0200 0.3200 0.0000 C 0 0 0 0 0 0 0.9700 0.6700 0.0000 C 0 0 0 0 0 0 1.7300 0.0300 0.0000 C 0 0 0 0 0 0 2.6700 0.3700 0.0000 C 0 0 0 0 0 0 2.8500 1.3500 0.0000 C 0 0 0 0 0 0 2.0800 2.0000 0.0000 C 0 0 0 0 0 0 1.1400 1.6500 0.0000 C 0 0 0 0 0 0 -1.2600 -2.0000 0.0000 O 0 0 0 0 0 0 -1.8600 -0.3700 0.0000 C 0 0 0 0 0 0 -1.6900 0.6100 0.0000 C 0 0 0 0 0 0 -2.6800 0.7800 0.0000 C 0 0 0 0 0 0 -2.8500 -0.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 11 12 1 0 11 14 1 0 12 13 1 0 13 14 1 0 M END > (6632) ST039968 > (6632) C12H15NO > (6632) 189.257232666016 > (6632) > (6632) 83 > (6632) H > (6632) 10 > (6632) MyriaScreenII > (6632) http://myriascreen.com/ > (6632) C(NCc1ccccc1)(=O)C1CCC1 > (6632) cyclobutyl-N-benzylcarboxamide > (6632) 2 > (6632) 4 > (6632) 2 > (6632) -3.91613006591797 > (6632) 3.64590358734131 > (6632) 1 > (6632) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.7200 -0.2800 0.0000 C 0 0 0 0 0 0 1.7000 0.0000 0.0000 C 0 0 0 0 0 0 1.9300 0.9700 0.0000 C 0 0 0 0 0 0 2.9000 1.2600 0.0000 C 0 0 0 0 0 0 3.6300 0.5600 0.0000 C 0 0 0 0 0 0 3.3800 -0.3900 0.0000 C 0 0 0 0 0 0 2.4200 -0.6700 0.0000 C 0 0 0 0 0 0 4.5800 0.8700 0.0000 F 0 0 0 0 0 0 0.4900 -1.2600 0.0000 O 0 0 0 0 0 0 0.0100 0.3900 0.0000 N 0 0 0 0 0 0 -0.9500 0.1200 0.0000 C 0 0 0 0 0 0 -1.6700 0.7900 0.0000 C 0 0 0 0 0 0 -2.6600 0.5200 0.0000 C 0 0 0 0 0 0 -2.9000 -0.4600 0.0000 C 0 0 0 0 0 0 -3.8500 -0.7500 0.0000 C 0 0 0 0 0 0 -4.5800 -0.0600 0.0000 C 0 0 0 0 0 0 -4.3400 0.9100 0.0000 C 0 0 0 0 0 0 -3.3700 1.2000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (6633) ST040020 > (6633) C15H18FNO > (6633) 247.312469482422 > (6633) > (6633) 83 > (6633) A > (6633) 11 > (6633) MyriaScreenII > (6633) http://myriascreen.com/ > (6633) C(c1ccc(cc1)F)(=O)NCCC1=CCCCC1 > (6633) N-(2-cyclohex-1-enylethyl)(4-fluorophenyl)carboxamide > (6633) 2 > (6633) 4 > (6633) 3 > (6633) -4.40417051315308 > (6633) 4.43152809143066 > (6633) 1 > (6633) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.2600 0.8500 0.0000 C 0 0 0 0 0 0 -1.2600 0.8700 0.0000 C 0 0 0 0 0 0 -1.7400 1.7400 0.0000 C 0 0 0 0 0 0 -2.7600 1.7400 0.0000 C 0 0 0 0 0 0 -3.2500 0.9000 0.0000 C 0 0 0 0 0 0 -2.7700 0.0200 0.0000 C 0 0 0 0 0 0 -1.7600 0.0000 0.0000 C 0 0 0 0 0 0 -4.2400 0.9100 0.0000 O 0 0 0 0 0 0 -4.7500 0.0400 0.0000 C 0 0 0 0 0 0 0.2400 1.7100 0.0000 O 0 0 0 0 0 0 0.2100 -0.0300 0.0000 N 0 0 0 0 0 0 1.2200 -0.0300 0.0000 C 0 0 0 0 0 0 1.7200 -0.8700 0.0000 C 0 0 0 0 0 0 2.7200 -0.8700 0.0000 C 0 0 0 0 0 0 3.2300 -0.0100 0.0000 C 0 0 0 0 0 0 4.2300 -0.0100 0.0000 C 0 0 0 0 0 0 4.7500 -0.8700 0.0000 C 0 0 0 0 0 0 4.2300 -1.7400 0.0000 C 0 0 0 0 0 0 3.2200 -1.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (6634) ST040021 > (6634) C16H21NO2 > (6634) 259.348266601563 > (6634) > (6634) 83 > (6634) B > (6634) 11 > (6634) MyriaScreenII > (6634) http://myriascreen.com/ > (6634) C(c1ccc(cc1)OC)(=O)NCCC1=CCCCC1 > (6634) N-(2-cyclohex-1-enylethyl)(4-methoxyphenyl)carboxamide > (6634) 3 > (6634) 4 > (6634) 3 > (6634) -4.48905515670776 > (6634) 4.37391185760498 > (6634) 2 > (6634) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -0.3900 0.6400 0.0000 C 0 0 0 0 0 0 0.5200 1.1200 0.0000 N 0 0 0 0 0 0 1.3800 0.5800 0.0000 N 0 0 0 0 0 0 2.2800 1.0500 0.0000 C 0 0 0 0 0 0 2.3100 2.0300 0.0000 O 0 0 0 0 0 0 3.1000 0.4800 0.0000 C 0 0 0 0 0 0 3.0900 -0.5200 0.0000 C 0 0 0 0 0 0 3.9000 -1.0700 0.0000 C 0 0 0 0 0 0 3.8700 -2.0300 0.0000 O 0 0 0 0 0 0 4.7800 -0.5700 0.0000 O 0 0 0 0 0 0 -0.3900 -0.3500 0.0000 O 0 0 0 0 0 0 -1.2200 1.1700 0.0000 C 0 0 0 0 0 0 -2.1000 0.6900 0.0000 C 0 0 0 0 0 0 -2.1400 -0.3000 0.0000 C 0 0 0 0 0 0 -3.0100 -0.7600 0.0000 C 0 0 0 0 0 0 -3.8500 -0.2900 0.0000 C 0 0 0 0 0 0 -3.8600 0.7100 0.0000 C 0 0 0 0 0 0 -3.0000 1.1900 0.0000 C 0 0 0 0 0 0 -4.7800 -0.7900 0.0000 O 0 0 0 0 0 0 -4.7700 -1.8000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 19 20 1 0 M END > (6635) ST040023 > (6635) C13H16N2O5 > (6635) 280.280517578125 > (6635) > (6635) 83 > (6635) C > (6635) 11 > (6635) MyriaScreenII > (6635) http://myriascreen.com/ > (6635) C(NNC(=O)CCC(=O)O)(=O)Cc1ccc(cc1)OC > (6635) 3-{N-[2-(4-methoxyphenyl)acetylamino]carbamoyl}propanoic acid > (6635) 7 > (6635) 4 > (6635) 6 > (6635) -2.53193855285645 > (6635) -1.08642673492432 > (6635) 5 > (6635) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 -0.8700 1.4100 0.0000 C 0 0 0 0 0 0 0.0900 1.5400 0.0000 N 0 0 0 0 0 0 0.7400 0.7800 0.0000 N 0 0 0 0 0 0 1.7400 0.9200 0.0000 C 0 0 0 0 0 0 2.0900 1.8700 0.0000 O 0 0 0 0 0 0 2.3800 0.1500 0.0000 C 0 0 0 0 0 0 3.3600 0.2800 0.0000 C 0 0 0 0 0 0 3.9700 -0.4700 0.0000 C 0 0 0 0 0 0 5.0000 -0.3100 0.0000 C 0 0 0 0 0 0 5.6000 -1.1000 0.0000 C 0 0 0 0 0 0 5.2300 -2.0500 0.0000 C 0 0 0 0 0 0 4.2600 -2.1700 0.0000 C 0 0 0 0 0 0 3.6300 -1.4100 0.0000 C 0 0 0 0 0 0 -1.4800 2.1700 0.0000 O 0 0 0 0 0 0 -1.2300 0.4700 0.0000 C 0 0 0 0 0 0 -0.5900 -0.3000 0.0000 C 0 0 0 0 0 0 -0.9800 -1.2200 0.0000 C 0 0 0 0 0 0 -1.9600 -1.3700 0.0000 N 0 0 0 0 0 0 -2.6000 -0.5700 0.0000 C 0 0 0 0 0 0 -3.6300 -0.7100 0.0000 C 0 0 0 0 0 0 -4.0200 -1.6500 0.0000 C 0 0 0 0 0 0 -4.9800 -1.7800 0.0000 C 0 0 0 0 0 0 -5.6000 -1.0200 0.0000 C 0 0 0 0 0 0 -5.2500 -0.0800 0.0000 C 0 0 0 0 0 0 -4.2600 0.0400 0.0000 C 0 0 0 0 0 0 -0.3500 -2.0300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 15 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 26 2 0 18 19 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (6636) ST040026 > (6636) C20H23N3O3 > (6636) 353.421051025391 > (6636) > (6636) 83 > (6636) D > (6636) 11 > (6636) MyriaScreenII > (6636) http://myriascreen.com/ > (6636) C(NNC(=O)CCc1ccccc1)(=O)CCC(NCc1ccccc1)=O > (6636) N'-benzyl-N-(3-phenylpropanoylamino)butane-1,4-diamide > (6636) 6 > (6636) 4 > (6636) 7 > (6636) -3.51698446273804 > (6636) 0.296084612607956 > (6636) 3 > (6636) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 1.7500 -0.8700 0.0000 C 0 0 0 0 0 0 1.2400 -1.7200 0.0000 N 0 0 0 0 0 0 0.2300 -1.7200 0.0000 N 0 0 0 0 0 0 -0.2700 -0.8200 0.0000 C 0 0 0 0 0 0 0.2400 0.0000 0.0000 O 0 0 0 0 0 0 -1.2600 -0.8300 0.0000 C 0 0 0 0 0 0 -1.7600 0.0400 0.0000 O 0 0 0 0 0 0 -2.7700 0.0400 0.0000 C 0 0 0 0 0 0 -3.3000 -0.8100 0.0000 C 0 0 0 0 0 0 -2.8200 -1.7100 0.0000 O 0 0 0 0 0 0 -1.8300 -1.7600 0.0000 C 0 0 0 0 0 0 -4.2900 -0.7600 0.0000 C 0 0 0 0 0 0 -4.7500 0.1100 0.0000 C 0 0 0 0 0 0 -4.2600 0.9500 0.0000 C 0 0 0 0 0 0 -3.2500 0.9300 0.0000 C 0 0 0 0 0 0 1.2900 0.0300 0.0000 N 0 0 0 0 0 0 1.8300 0.8600 0.0000 C 0 0 0 0 0 0 2.8300 0.8200 0.0000 C 0 0 0 0 0 0 3.3800 1.6400 0.0000 C 0 0 0 0 0 0 2.9200 2.5400 0.0000 C 0 0 0 0 0 0 1.9100 2.6000 0.0000 C 0 0 0 0 0 0 1.3800 1.7400 0.0000 C 0 0 0 0 0 0 2.7500 -0.9100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 23 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 15 2 0 9 10 1 0 9 12 2 0 10 11 1 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (6637) ST040039 > (6637) C16H17N3O4 > (6637) 315.328796386719 > (6637) > (6637) 83 > (6637) E > (6637) 11 > (6637) MyriaScreenII > (6637) http://myriascreen.com/ > (6637) C(NNC(=O)COc1c(OC)cccc1)(Nc1ccccc1)=O > (6637) 2-(2-methoxyphenoxy)-N-[(phenylamino)carbonylamino]acetamide > (6637) 7 > (6637) 4 > (6637) 5 > (6637) -3.48294568061829 > (6637) 1.27826881408691 > (6637) 4 > (6637) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 3.1700 -0.7300 0.0000 C 0 0 0 0 0 0 2.6800 0.0900 0.0000 C 0 0 0 0 0 0 3.0200 0.9700 0.0000 S 0 0 0 0 0 0 2.2800 1.5800 0.0000 C 0 0 0 0 0 0 1.5000 1.0600 0.0000 C 0 0 0 0 0 0 1.7300 0.1600 0.0000 C 0 0 0 0 0 0 2.6900 -1.5600 0.0000 N 0 0 0 0 0 0 0.5900 -1.5600 0.0000 N 0 0 0 0 0 0 0.1200 -0.7100 0.0000 C 0 0 0 0 0 0 0.6100 0.0800 0.0000 O 0 0 0 0 0 0 -0.8100 -0.7100 0.0000 C 0 0 0 0 0 0 -1.2900 0.1200 0.0000 O 0 0 0 0 0 0 -2.2500 0.1200 0.0000 C 0 0 0 0 0 0 -2.7500 -0.6800 0.0000 C 0 0 0 0 0 0 -2.3100 -1.5500 0.0000 O 0 0 0 0 0 0 -1.3600 -1.5900 0.0000 C 0 0 0 0 0 0 -3.7000 -0.6400 0.0000 C 0 0 0 0 0 0 -4.1300 0.1700 0.0000 C 0 0 0 0 0 0 -3.6600 0.9800 0.0000 C 0 0 0 0 0 0 -2.7100 0.9600 0.0000 C 0 0 0 0 0 0 4.1300 -0.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 21 2 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 20 2 0 14 15 1 0 14 17 2 0 15 16 1 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (6638) ST040053 > (6638) C14H14N2O4S > (6638) 306.342254638672 > (6638) > (6638) 83 > (6638) F > (6638) 11 > (6638) MyriaScreenII > (6638) http://myriascreen.com/ > (6638) C(c1sccc1)(NNC(=O)COc1c(OC)cccc1)=O > (6638) 2-(2-methoxyphenoxy)-N-(2-thienylcarbonylamino)acetamide > (6638) 6 > (6638) 4 > (6638) 6 > (6638) -3.4236524105072 > (6638) 1.14841866493225 > (6638) 4 > (6638) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 31 0 0 0 0 0 0 0 0999 V2000 -4.3200 2.4900 0.0000 C 0 0 0 0 0 0 -4.8100 3.3600 0.0000 C 0 0 0 0 0 0 -5.8400 3.3900 0.0000 C 0 0 0 0 0 0 -6.3500 2.5400 0.0000 C 0 0 0 0 0 0 -5.8300 1.6700 0.0000 C 0 0 0 0 0 0 -4.8600 1.6500 0.0000 C 0 0 0 0 0 0 -6.3600 0.7900 0.0000 C 0 0 0 0 0 0 -4.3000 4.2100 0.0000 C 0 0 0 0 0 0 -4.8200 5.0800 0.0000 C 0 0 0 0 0 0 -3.3300 4.2300 0.0000 C 0 0 0 0 0 0 -3.3000 2.4700 0.0000 O 0 0 0 0 0 0 -2.8200 1.5900 0.0000 C 0 0 0 0 0 0 -1.8400 1.5800 0.0000 C 0 0 0 0 0 0 -1.3100 0.7200 0.0000 N 0 0 0 0 0 0 -0.3200 0.7200 0.0000 N 0 0 0 0 0 0 0.2200 -0.1000 0.0000 C 0 0 0 0 0 0 -0.2400 -0.9700 0.0000 O 0 0 0 0 0 0 1.2100 -0.0700 0.0000 C 0 0 0 0 0 0 1.7500 -0.9000 0.0000 C 0 0 0 0 0 0 2.7200 -0.8900 0.0000 C 0 0 0 0 0 0 3.2400 -1.7200 0.0000 N 0 0 0 0 0 0 4.2700 -1.6600 0.0000 C 0 0 0 0 0 0 4.8100 -2.5200 0.0000 C 0 0 0 0 0 0 5.8100 -2.4900 0.0000 C 0 0 0 0 0 0 6.3500 -3.3500 0.0000 C 0 0 0 0 0 0 5.8700 -4.2400 0.0000 C 0 0 0 0 0 0 4.8600 -4.2400 0.0000 C 0 0 0 0 0 0 4.3300 -3.3800 0.0000 C 0 0 0 0 0 0 3.1900 -0.0100 0.0000 O 0 0 0 0 0 0 -1.3200 2.4500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 11 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 8 9 1 0 8 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 30 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 29 2 0 21 22 1 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (6639) ST040087 > (6639) C23H29N3O4 > (6639) 411.501068115234 > (6639) > (6639) 83 > (6639) G > (6639) 11 > (6639) MyriaScreenII > (6639) http://myriascreen.com/ > (6639) c1(c(ccc(c1)C)C(C)C)OCC(NNC(=O)CCC(NCc1ccccc1)=O)=O > (6639) N-{2-[5-methyl-2-(methylethyl)phenoxy]acetylamino}-N'-benzylbutane-1,4-diamide > (6639) 7 > (6639) 4 > (6639) 9 > (6639) -4.34860706329346 > (6639) 2.16709923744202 > (6639) 4 > (6639) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 2.1700 0.0500 0.0000 N 0 0 0 0 0 0 2.3800 1.0300 0.0000 N 0 0 0 0 0 0 3.3700 1.1200 0.0000 C 0 0 0 0 0 0 3.7900 0.2400 0.0000 C 0 0 0 0 0 0 3.0500 -0.4400 0.0000 C 0 0 0 0 0 0 3.1700 -1.4500 0.0000 C 0 0 0 0 0 0 3.9000 1.9900 0.0000 C 0 0 0 0 0 0 1.3100 -0.4600 0.0000 C 0 0 0 0 0 0 0.4400 0.0300 0.0000 C 0 0 0 0 0 0 0.4400 1.0500 0.0000 C 0 0 0 0 0 0 -0.4200 1.5400 0.0000 C 0 0 0 0 0 0 -1.2900 1.0100 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 N 0 0 0 0 0 0 -3.0300 1.0100 0.0000 C 0 0 0 0 0 0 -3.9000 1.4900 0.0000 O 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 -2.1400 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1300 -1.4900 0.0000 C 0 0 0 0 0 0 -3.0100 -1.9900 0.0000 C 0 0 0 0 0 0 -3.8600 -1.5200 0.0000 C 0 0 0 0 0 0 -3.8600 -0.5100 0.0000 C 0 0 0 0 0 0 -1.2800 0.0300 0.0000 C 0 0 0 0 0 0 -0.4000 -0.4700 0.0000 C 0 0 0 0 0 0 1.3300 -1.4700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 8 9 1 0 8 24 2 0 9 10 1 0 9 23 2 0 10 11 2 0 11 12 1 0 12 13 1 0 12 22 2 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 22 23 1 0 M END > (6640) ST040103 > (6640) C19H23N3O2 > (6640) 325.41064453125 > (6640) > (6640) 83 > (6640) H > (6640) 11 > (6640) MyriaScreenII > (6640) http://myriascreen.com/ > (6640) n1(nc(C)cc1C)C(c1ccc(NC(=O)C2CCCCC2)cc1)=O > (6640) N-{4-[(3,5-dimethylpyrazolyl)carbonyl]phenyl}cyclohexylcarboxamide > (6640) 5 > (6640) 4 > (6640) 1 > (6640) -4.91377925872803 > (6640) 4.83540534973145 > (6640) 2 > (6640) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 N 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 -0.8700 4.0000 0.0000 N 0 0 0 0 0 0 1.7300 2.5000 0.0000 S 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 O 0 0 0 0 0 0 2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0.8700 -4.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 O 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 26 1 0 2 3 2 0 2 23 1 0 3 4 1 0 3 11 1 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 3 0 9 10 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 21 1 0 14 15 1 0 14 19 1 0 15 16 2 0 15 17 1 0 17 18 1 0 19 20 1 0 21 22 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > (6641) R112658 > (6641) C20H22N2O3S > (6641) 370.472351074219 > (6641) > (6641) 84 > (6641) A > (6641) 2 > (6641) MyriaScreenII > (6641) http://myriascreen.com/ > (6641) c12c(c(nc(c1C#N)SC)c1cc(c(c(c1)OC)OC)OC)CCCC2 > (6641) 3-methylthio-1-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbo nitrile > (6641) 5 > (6641) 4 > (6641) 3 > (6641) -5.09217405319214 > (6641) 4.73212957382202 > (6641) 3 > (6641) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.2700 -2.9200 0.0000 N 0 0 0 0 0 0 -2.1100 -2.4400 0.0000 N 0 0 0 0 0 0 -2.1100 -1.4600 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4600 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4400 0.0000 C 0 0 0 0 0 0 0.4200 -2.9200 0.0000 O 0 0 0 0 0 0 1.2700 -2.4400 0.0000 C 0 0 0 0 0 0 1.2700 -1.4600 0.0000 C 0 0 0 0 0 0 0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 1.4600 0.0000 C 0 0 0 0 0 0 0.4200 1.9500 0.0000 C 0 0 0 0 0 0 1.2700 1.4600 0.0000 C 0 0 0 0 0 0 1.2700 0.4900 0.0000 C 0 0 0 0 0 0 2.1100 1.9500 0.0000 O 0 0 0 0 0 0 2.9500 1.4600 0.0000 C 0 0 0 0 0 0 3.8000 1.9500 0.0000 C 0 0 0 0 0 0 0.4200 2.9200 0.0000 O 0 0 0 0 0 0 2.1100 -0.9700 0.0000 C 0 0 0 0 0 0 2.9500 -1.4600 0.0000 N 0 0 0 0 0 0 2.1100 -2.9200 0.0000 N 0 0 0 0 0 0 -2.9500 -0.9700 0.0000 C 0 0 0 0 0 0 -3.8000 -1.4600 0.0000 C 0 0 0 0 0 0 -2.9500 0.0000 0.0000 C 0 0 0 0 0 0 -2.9500 -1.9500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 23 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 22 1 0 8 9 1 0 8 20 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 19 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 20 21 3 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > (6642) R112690 > (6642) C19H22N4O3 > (6642) 354.408843994141 > (6642) > (6642) 84 > (6642) B > (6642) 2 > (6642) MyriaScreenII > (6642) http://myriascreen.com/ > (6642) [nH]1nc(c2c1OC(=C(C2c1ccc(c(c1)OCC)O)C#N)N)C(C)(C)C > (6642) 6-amino-3-(tert-butyl)-4-(3-ethoxy-4-hydroxyphenyl)-4H-pyrano[3,2-d]pyrazole-5 -carbonitrile > (6642) 7 > (6642) 4 > (6642) 4 > (6642) -4.22397565841675 > (6642) 3.0877149105072 > (6642) 3 > (6642) 4 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 -2.9400 -1.9400 0.0000 C 0 0 0 0 0 0 -2.1000 -2.4300 0.0000 N 0 0 0 0 0 0 -1.2600 -1.9400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 1.2600 -0.4900 0.0000 C 0 0 0 0 0 0 1.2600 0.4900 0.0000 S 0 0 0 0 0 0 2.1000 0.9700 0.0000 C 0 0 0 0 0 0 2.9400 0.4900 0.0000 C 0 0 0 0 0 0 2.1000 -0.9700 0.0000 C 0 0 0 0 0 0 2.1000 -1.9400 0.0000 C 0 0 0 0 0 0 2.9400 -2.4300 0.0000 O 0 0 0 0 0 0 1.2600 -2.4300 0.0000 N 0 0 0 0 0 0 3.7800 0.9700 0.0000 C 0 0 0 0 0 0 3.7800 1.9400 0.0000 C 0 0 0 0 0 0 2.9400 2.4300 0.0000 C 0 0 0 0 0 0 2.1000 1.9400 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 O 0 0 0 0 0 0 -3.7800 -0.4900 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 21 2 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 11 20 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 2 0 14 16 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (6643) R112763 > (6643) C15H14BrN3O2S > (6643) 380.265167236328 > (6643) > (6643) 84 > (6643) C > (6643) 2 > (6643) MyriaScreenII > (6643) http://myriascreen.com/ > (6643) c1(cncc(c1)C(Nc1sc2c(c1C(=O)N)CCCC2)=O)Br > (6643) 2-[(5-bromo-3-pyridyl)carbonylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-car boxamide > (6643) 5 > (6643) 4 > (6643) 2 > (6643) -3.92661571502686 > (6643) 2.37375497817993 > (6643) 2 > (6643) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7200 0.0000 C 0 0 0 0 0 0 0.4200 -1.2000 0.0000 C 0 0 0 0 0 0 1.2500 -0.7200 0.0000 C 0 0 0 0 0 0 1.2500 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.7200 0.0000 C 0 0 0 0 0 0 0.4200 1.6800 0.0000 N 0 0 0 0 0 0 -1.2500 1.6800 0.0000 C 0 0 0 0 0 0 -1.2500 0.7200 0.0000 C 0 0 0 0 0 0 -2.0800 0.2400 0.0000 C 0 0 0 0 0 0 -2.0800 -0.7200 0.0000 C 0 0 0 0 0 0 -1.2500 -1.2000 0.0000 C 0 0 0 0 0 0 -2.0800 2.1600 0.0000 O 0 0 0 0 0 0 2.0800 0.7200 0.0000 Br 0 0 0 0 0 0 0.4200 -2.1600 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 15 1 0 4 5 1 0 5 6 2 0 5 14 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 13 1 0 9 10 2 0 10 11 1 0 11 12 2 0 M END > (6644) R112933 > (6644) C11H5Br2NO > (6644) 326.974853515625 > (6644) > (6644) 84 > (6644) D > (6644) 2 > (6644) MyriaScreenII > (6644) http://myriascreen.com/ > (6644) c12c3c(cc(c1N=C(c2ccc3)O)Br)Br > (6644) > (6644) 2 > (6644) 4 > (6644) 1 > (6644) -4.26636266708374 > (6644) 4.3628511428833 > (6644) 1 > (6644) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -5.4700 1.4600 0.0000 C 0 0 0 0 0 0 -5.4700 0.4900 0.0000 C 0 0 0 0 0 0 -4.6300 0.0000 0.0000 S 0 0 0 0 0 0 -3.7900 0.4900 0.0000 C 0 0 0 0 0 0 -3.7900 1.4600 0.0000 C 0 0 0 0 0 0 -2.9400 0.0000 0.0000 C 0 0 0 0 0 0 -2.1000 0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 N 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 1.2600 -1.4600 0.0000 C 0 0 0 0 0 0 2.1000 -0.9700 0.0000 C 0 0 0 0 0 0 2.1000 0.0000 0.0000 C 0 0 0 0 0 0 1.2600 0.4900 0.0000 C 0 0 0 0 0 0 2.9400 -1.4600 0.0000 O 0 0 0 0 0 0 3.7900 -0.9700 0.0000 C 0 0 0 0 0 0 4.6300 -1.4600 0.0000 C 0 0 0 0 0 0 5.4700 -0.9700 0.0000 C 0 0 0 0 0 0 5.4700 0.0000 0.0000 C 0 0 0 0 0 0 4.6300 0.4900 0.0000 C 0 0 0 0 0 0 3.7900 0.0000 0.0000 C 0 0 0 0 0 0 -2.9400 -0.9700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 23 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (6645) R127027 > (6645) C19H17NO2S > (6645) 323.41552734375 > (6645) > (6645) 84 > (6645) E > (6645) 2 > (6645) MyriaScreenII > (6645) http://myriascreen.com/ > (6645) c1csc(c1)C(CCNc1ccc(cc1)Oc1ccccc1)=O > (6645) 3-[(4-phenoxyphenyl)amino]-1-(2-thienyl)propan-1-one > (6645) 3 > (6645) 4 > (6645) 4 > (6645) -4.97771739959717 > (6645) 4.97600698471069 > (6645) 2 > (6645) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 13 0 0 0 0 0 0 0 0999 V2000 -0.4100 -0.0800 0.0000 O 0 0 0 0 0 0 -1.2300 0.3900 0.0000 C 0 0 0 0 0 0 -1.2300 1.3400 0.0000 C 0 0 0 0 0 0 0.4100 1.3400 0.0000 C 0 0 0 0 0 0 0.4100 0.3900 0.0000 C 0 0 0 0 0 0 1.2300 -0.0800 0.0000 C 0 0 0 0 0 0 2.0500 0.3900 0.0000 N 0 0 0 0 0 0 2.8700 -0.0900 0.0000 C 0 0 0 0 0 0 2.0500 1.3400 0.0000 C 0 0 0 0 0 0 2.0500 -0.5600 0.0000 C 0 0 0 0 0 0 -2.0500 -0.0800 0.0000 N 0 0 0 0 0 0 -2.0500 -1.0300 0.0000 O 0 0 0 0 0 0 -2.8700 0.3900 0.0000 O 0 0 0 0 0 0 -1.9000 2.6900 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 11 12 2 0 11 13 1 0 M CHG 4 7 1 11 1 13 -1 14 -1 M END > (6646) R127299 > (6646) C8H13BrN2O3 > (6646) 265.106903076172 > (6646) > (6646) 84 > (6646) F > (6646) 2 > (6646) MyriaScreenII > (6646) http://myriascreen.com/ > (6646) o1c(ccc1C[N+](C)(C)C)[N+](=O)[O-].[Br-] > (6646) trimethyl[(5-nitro(2-furyl))methyl]amine, bromide > (6646) 5 > (6646) 4 > (6646) 1 > (6646) -3.35782957077026 > (6646) 3.29288673400879 > (6646) 3 > (6646) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -3.3300 -0.9600 0.0000 C 0 0 0 0 0 0 -3.3300 0.0000 0.0000 C 0 0 0 0 0 0 -2.5000 0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 0.0000 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 -2.5000 -1.4400 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 S 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 1.6600 0.0000 0.0000 O 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 2.5000 1.4400 0.0000 C 0 0 0 0 0 0 0.8300 1.4400 0.0000 C 0 0 0 0 0 0 3.3300 0.0000 0.0000 N 0 0 0 0 0 0 4.1600 0.4800 0.0000 O 0 0 0 0 0 0 3.3300 -0.9600 0.0000 O 0 0 0 0 0 0 -4.1600 -1.4400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 14 16 2 0 M CHG 2 14 1 15 -1 M END > (6647) R127388 > (6647) C12H11NO3S > (6647) 249.290283203125 > (6647) > (6647) 84 > (6647) G > (6647) 2 > (6647) MyriaScreenII > (6647) http://myriascreen.com/ > (6647) c1(ccc(cc1)SCc1oc(cc1)[N+]([O-])=O)C > (6647) 1-methyl-4-[(5-nitro(2-furyl))methylthio]benzene > (6647) 4 > (6647) 4 > (6647) 2 > (6647) -4.45754718780518 > (6647) 4.81469297409058 > (6647) 3 > (6647) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 O 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 1.6700 -0.9600 0.0000 C 0 0 0 0 0 0 2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 3.3400 -0.9600 0.0000 C 0 0 0 0 0 0 4.1700 -0.4800 0.0000 N 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 3.3400 0.9600 0.0000 N 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 S 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 0.4800 0.0000 C 0 0 0 0 0 0 -3.3400 0.9600 0.0000 C 0 0 0 0 0 0 -4.1700 0.4800 0.0000 C 0 0 0 0 0 0 -4.1700 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3400 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 12 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 3 0 10 11 3 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (6648) R127450 > (6648) C14H8N2OS > (6648) 252.296401977539 > (6648) > (6648) 84 > (6648) H > (6648) 2 > (6648) MyriaScreenII > (6648) http://myriascreen.com/ > (6648) c1(oc(cc1)/C=C(\C#N)C#N)Sc1ccccc1 > (6648) [(5-phenylthio-2-furyl)methylene]methane-1,1-dicarbonitrile > (6648) 3 > (6648) 4 > (6648) 2 > (6648) -4.08897829055786 > (6648) 3.24391508102417 > (6648) 1 > (6648) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 -1.2400 -0.2400 0.0000 O 0 0 0 0 0 0 -2.0600 0.2400 0.0000 C 0 0 0 0 0 0 -2.0600 1.1900 0.0000 C 0 0 0 0 0 0 -0.4100 1.1900 0.0000 C 0 0 0 0 0 0 -2.8900 -0.2400 0.0000 N 0 0 0 0 0 0 -3.7200 0.2400 0.0000 O 0 0 0 0 0 0 -2.8900 -1.1900 0.0000 O 0 0 0 0 0 0 1.2400 0.2400 0.0000 S 0 0 0 0 0 0 2.0600 -0.2400 0.0000 C 0 0 0 0 0 0 2.8900 0.2400 0.0000 C 0 0 0 0 0 0 3.7200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2400 1.1900 0.0000 O 0 0 0 0 0 0 1.2400 -0.7100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 9 2 0 10 11 1 0 10 14 2 0 10 15 2 0 11 12 1 0 12 13 1 0 M CHG 2 7 1 8 -1 M END > (6649) R127485 > (6649) C8H11NO5S > (6649) 233.245086669922 > (6649) > (6649) 84 > (6649) A > (6649) 3 > (6649) MyriaScreenII > (6649) http://myriascreen.com/ > (6649) C(c1oc(cc1)[N+]([O-])=O)S(CCC)(=O)=O > (6649) (5-nitro(2-furyl))(propylsulfonyl)methane > (6649) 6 > (6649) 4 > (6649) 4 > (6649) -3.04540014266968 > (6649) 0.555705726146698 > (6649) 5 > (6649) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 0.2400 0.0000 C 0 0 0 0 0 0 -1.6600 -0.2400 0.0000 O 0 0 0 0 0 0 -2.4800 0.2400 0.0000 C 0 0 0 0 0 0 -2.4800 1.2000 0.0000 C 0 0 0 0 0 0 -0.8300 1.2000 0.0000 C 0 0 0 0 0 0 -3.3100 -0.2400 0.0000 N 0 0 0 0 0 0 -4.1400 0.2400 0.0000 O 0 0 0 0 0 0 -3.3100 -1.2000 0.0000 O 0 0 0 0 0 0 0.8300 0.2400 0.0000 S 0 0 0 0 0 0 1.6600 -0.2400 0.0000 C 0 0 0 0 0 0 2.4800 0.2400 0.0000 C 0 0 0 0 0 0 3.3100 -0.2400 0.0000 C 0 0 0 0 0 0 4.1400 0.2400 0.0000 C 0 0 0 0 0 0 0.8300 1.2000 0.0000 O 0 0 0 0 0 0 0.8300 -0.7200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 9 2 0 10 11 1 0 10 15 2 0 10 16 2 0 11 12 1 0 12 13 1 0 13 14 1 0 M CHG 2 7 1 8 -1 M END > (6650) R127515 > (6650) C9H13NO5S > (6650) 247.271957397461 > (6650) > (6650) 84 > (6650) B > (6650) 3 > (6650) MyriaScreenII > (6650) http://myriascreen.com/ > (6650) C(c1oc(cc1)[N+]([O-])=O)S(CCCC)(=O)=O > (6650) (butylsulfonyl)(5-nitro(2-furyl))methane > (6650) 6 > (6650) 4 > (6650) 5 > (6650) -3.27642750740051 > (6650) 1.05280816555023 > (6650) 5 > (6650) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9200 0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 0.9600 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 -0.9600 0.0000 C 0 0 0 0 0 0 -0.4200 0.9600 0.0000 S 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 2.0900 0.4800 0.0000 O 0 0 0 0 0 0 2.9200 0.9600 0.0000 C 0 0 0 0 0 0 2.9200 1.9300 0.0000 C 0 0 0 0 0 0 1.2500 1.9300 0.0000 C 0 0 0 0 0 0 3.7600 0.4800 0.0000 N 0 0 0 0 0 0 4.6000 0.9600 0.0000 O 0 0 0 0 0 0 3.7600 -0.4800 0.0000 O 0 0 0 0 0 0 -3.7600 -0.9600 0.0000 N 0 0 0 0 0 0 -4.6000 -0.4800 0.0000 O 0 0 0 0 0 0 -3.7600 -1.9300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 14 16 2 0 17 18 2 0 17 19 1 0 M CHG 4 14 1 15 -1 17 1 19 -1 M END > (6651) R127523 > (6651) C11H8N2O5S > (6651) 280.260986328125 > (6651) > (6651) 84 > (6651) C > (6651) 3 > (6651) MyriaScreenII > (6651) http://myriascreen.com/ > (6651) c1(ccc(cc1)SCc1oc(cc1)[N+]([O-])=O)[N+](=O)[O-] > (6651) 1-nitro-4-[(5-nitro(2-furyl))methylthio]benzene > (6651) 7 > (6651) 4 > (6651) 2 > (6651) -4.23078155517578 > (6651) 4.02671432495117 > (6651) 5 > (6651) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.4200 2.1900 0.0000 C 0 0 0 0 0 0 0.4200 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 0.7300 0.0000 N 0 0 0 0 0 0 2.1000 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 2.1900 0.0000 N 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 0.4200 -1.7000 0.0000 C 0 0 0 0 0 0 1.2600 -2.1900 0.0000 C 0 0 0 0 0 0 2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 2.1000 -0.7300 0.0000 C 0 0 0 0 0 0 1.2600 -3.1600 0.0000 N 0 0 0 0 0 0 2.1000 -3.6400 0.0000 C 0 0 0 0 0 0 2.9500 -3.1600 0.0000 C 0 0 0 0 0 0 0.4200 -3.6400 0.0000 C 0 0 0 0 0 0 -0.4200 -3.1600 0.0000 C 0 0 0 0 0 0 -0.4200 0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 2.1900 0.0000 C 0 0 0 0 0 0 -0.4200 2.6700 0.0000 C 0 0 0 0 0 0 -2.1000 2.6700 0.0000 N 0 0 0 0 0 0 -2.9500 2.1900 0.0000 O 0 0 0 0 0 0 -2.1000 3.6400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 21 23 2 0 M CHG 2 21 1 22 -1 M END > (6652) R127574 > (6652) C17H18N4O2 > (6652) 310.355682373047 > (6652) > (6652) 84 > (6652) D > (6652) 3 > (6652) MyriaScreenII > (6652) http://myriascreen.com/ > (6652) c12c(n(cn2)c2ccc(cc2)N(CC)CC)ccc(c1)[N+]([O-])=O > (6652) diethyl[4-(5-nitrobenzimidazolyl)phenyl]amine > (6652) 6 > (6652) 4 > (6652) 2 > (6652) -4.89707374572754 > (6652) 4.63599586486816 > (6652) 2 > (6652) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -0.4100 -0.2400 0.0000 O 0 0 0 0 0 0 -1.2300 0.2400 0.0000 C 0 0 0 0 0 0 -1.2300 1.1800 0.0000 C 0 0 0 0 0 0 0.4100 1.1800 0.0000 C 0 0 0 0 0 0 0.4100 0.2400 0.0000 C 0 0 0 0 0 0 1.2300 -0.2400 0.0000 C 0 0 0 0 0 0 2.0500 0.2300 0.0000 S 0 0 0 0 0 0 2.8700 -0.2400 0.0000 C 0 0 0 0 0 0 2.0500 1.1800 0.0000 O 0 0 0 0 0 0 2.0500 -0.7100 0.0000 O 0 0 0 0 0 0 -2.0500 -0.2400 0.0000 N 0 0 0 0 0 0 -2.8700 0.2400 0.0000 O 0 0 0 0 0 0 -2.0500 -1.1800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 7 10 2 0 11 12 2 0 11 13 1 0 M CHG 2 11 1 13 -1 M END > (6653) R127639 > (6653) C6H7NO5S > (6653) 205.191314697266 > (6653) > (6653) 84 > (6653) E > (6653) 3 > (6653) MyriaScreenII > (6653) http://myriascreen.com/ > (6653) o1c(ccc1CS(C)(=O)=O)[N+](=O)[O-] > (6653) (methylsulfonyl)(5-nitro(2-furyl))methane > (6653) 6 > (6653) 4 > (6653) 2 > (6653) -2.67625451087952 > (6653) -0.118388511240482 > (6653) 5 > (6653) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.8200 -0.2400 0.0000 O 0 0 0 0 0 0 -1.6400 0.2400 0.0000 C 0 0 0 0 0 0 -1.6400 1.1900 0.0000 C 0 0 0 0 0 0 0.0000 1.1900 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 1.6400 0.2400 0.0000 S 0 0 0 0 0 0 2.4700 -0.2400 0.0000 C 0 0 0 0 0 0 3.2900 0.2300 0.0000 C 0 0 0 0 0 0 1.6500 1.1900 0.0000 O 0 0 0 0 0 0 1.6400 -0.7200 0.0000 O 0 0 0 0 0 0 -2.4700 -0.2400 0.0000 N 0 0 0 0 0 0 -3.2900 0.2400 0.0000 O 0 0 0 0 0 0 -2.4700 -1.1900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 12 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 10 2 0 7 11 2 0 8 9 1 0 12 13 2 0 12 14 1 0 M CHG 2 12 1 14 -1 M END > (6654) R127655 > (6654) C7H9NO5S > (6654) 219.218200683594 > (6654) > (6654) 84 > (6654) F > (6654) 3 > (6654) MyriaScreenII > (6654) http://myriascreen.com/ > (6654) o1c(ccc1CS(CC)(=O)=O)[N+](=O)[O-] > (6654) (ethylsulfonyl)(5-nitro(2-furyl))methane > (6654) 6 > (6654) 4 > (6654) 3 > (6654) -2.81439089775085 > (6654) 5.86224906146526E-02 > (6654) 5 > (6654) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.2300 1.1800 0.0000 C 0 0 0 0 0 0 -1.2300 0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -0.2400 0.0000 O 0 0 0 0 0 0 0.4100 0.2400 0.0000 C 0 0 0 0 0 0 0.4100 1.1800 0.0000 C 0 0 0 0 0 0 1.2300 1.6600 0.0000 N 0 0 0 0 0 0 2.0500 1.1800 0.0000 C 0 0 0 0 0 0 2.0500 0.2400 0.0000 C 0 0 0 0 0 0 2.8700 1.6600 0.0000 C 0 0 0 0 0 0 3.6900 1.1800 0.0000 N 0 0 0 0 0 0 4.5100 1.6600 0.0000 N 0 0 0 0 0 0 2.8700 2.6000 0.0000 O 0 0 0 0 0 0 1.2300 2.6000 0.0000 C 0 0 0 0 0 0 -2.0500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.8700 0.2400 0.0000 C 0 0 0 0 0 0 -3.6900 -0.2400 0.0000 C 0 0 0 0 0 0 -3.6900 -1.1800 0.0000 C 0 0 0 0 0 0 -2.8700 -1.6600 0.0000 C 0 0 0 0 0 0 -2.0500 -1.1800 0.0000 C 0 0 0 0 0 0 -1.2300 -1.6600 0.0000 C 0 0 0 0 0 0 -2.8700 -2.6000 0.0000 C 0 0 0 0 0 0 -4.5100 -1.6600 0.0000 C 0 0 0 0 0 0 -4.5100 0.2400 0.0000 C 0 0 0 0 0 0 -2.8700 1.1800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 1 0 6 13 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 12 2 0 10 11 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 24 1 0 16 17 2 0 16 23 1 0 17 18 1 0 17 22 1 0 18 19 2 0 18 21 1 0 19 20 1 0 M END > (6655) R128287 > (6655) C19H23N3O2 > (6655) 325.41064453125 > (6655) > (6655) 84 > (6655) G > (6655) 3 > (6655) MyriaScreenII > (6655) http://myriascreen.com/ > (6655) c1c(oc2c1n(c(c2)C(NN)=O)C)c1c(c(c(c(c1C)C)C)C)C > (6655) 4-methyl-2-(2,3,4,5,6-pentamethylphenyl)furano[3,2-b]pyrrole-5-carbohydrazide > (6655) 5 > (6655) 4 > (6655) 1 > (6655) -4.84453630447388 > (6655) 4.91844034194946 > (6655) 2 > (6655) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.2200 0.7000 0.0000 C 0 0 0 0 0 0 -1.2200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -0.7100 0.0000 O 0 0 0 0 0 0 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 0.4100 0.7000 0.0000 C 0 0 0 0 0 0 1.2200 1.1800 0.0000 N 0 0 0 0 0 0 2.0400 0.7000 0.0000 C 0 0 0 0 0 0 2.0400 -0.2400 0.0000 C 0 0 0 0 0 0 2.8500 1.1800 0.0000 C 0 0 0 0 0 0 3.6600 0.7100 0.0000 N 0 0 0 0 0 0 4.4800 1.1800 0.0000 N 0 0 0 0 0 0 2.8500 2.1200 0.0000 O 0 0 0 0 0 0 1.2200 2.1200 0.0000 C 0 0 0 0 0 0 -2.0400 -0.7100 0.0000 C 0 0 0 0 0 0 -2.8500 -0.2400 0.0000 C 0 0 0 0 0 0 -3.6600 -0.7000 0.0000 C 0 0 0 0 0 0 -3.6600 -1.6500 0.0000 C 0 0 0 0 0 0 -2.8500 -2.1200 0.0000 C 0 0 0 0 0 0 -2.0400 -1.6500 0.0000 C 0 0 0 0 0 0 -4.4800 -2.1200 0.0000 Cl 0 0 0 0 0 0 -4.4800 -0.2400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 1 0 6 13 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 12 2 0 10 11 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (6656) R128309 > (6656) C14H11Cl2N3O2 > (6656) 324.165771484375 > (6656) > (6656) 84 > (6656) H > (6656) 3 > (6656) MyriaScreenII > (6656) http://myriascreen.com/ > (6656) c1c(oc2c1n(c(c2)C(NN)=O)C)c1cc(c(cc1)Cl)Cl > (6656) 2-(3,4-dichlorophenyl)-4-methylfurano[3,2-b]pyrrole-5-carbohydrazide > (6656) 5 > (6656) 4 > (6656) 2 > (6656) -4.26827955245972 > (6656) 3.83195281028748 > (6656) 2 > (6656) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.2200 0.7000 0.0000 C 0 0 0 0 0 0 -1.2200 -0.2300 0.0000 C 0 0 0 0 0 0 -0.4100 -0.7000 0.0000 O 0 0 0 0 0 0 0.4100 -0.2300 0.0000 C 0 0 0 0 0 0 0.4100 0.7000 0.0000 C 0 0 0 0 0 0 1.2200 1.1700 0.0000 N 0 0 0 0 0 0 2.0300 0.7000 0.0000 C 0 0 0 0 0 0 2.0300 -0.2300 0.0000 C 0 0 0 0 0 0 2.8400 1.1700 0.0000 C 0 0 0 0 0 0 3.6500 0.7000 0.0000 O 0 0 0 0 0 0 4.4700 1.1700 0.0000 C 0 0 0 0 0 0 2.8400 2.1100 0.0000 O 0 0 0 0 0 0 -2.0300 -0.7000 0.0000 C 0 0 0 0 0 0 -2.8400 -0.2300 0.0000 C 0 0 0 0 0 0 -3.6500 -0.7000 0.0000 C 0 0 0 0 0 0 -3.6500 -1.6400 0.0000 C 0 0 0 0 0 0 -2.8400 -2.1100 0.0000 C 0 0 0 0 0 0 -2.0300 -1.6400 0.0000 C 0 0 0 0 0 0 -4.4700 -2.1100 0.0000 Cl 0 0 0 0 0 0 -4.4700 -0.2300 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 12 2 0 10 11 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (6657) R128341 > (6657) C14H9Cl2NO3 > (6657) 310.135803222656 > (6657) > (6657) 84 > (6657) A > (6657) 4 > (6657) MyriaScreenII > (6657) http://myriascreen.com/ > (6657) c1c(oc2c1[nH]c(c2)C(OC)=O)c1cc(c(cc1)Cl)Cl > (6657) methyl 2-(3,4-dichlorophenyl)furano[2,3-d]pyrrole-5-carboxylate > (6657) 4 > (6657) 4 > (6657) 3 > (6657) -4.65904664993286 > (6657) 5.00037860870361 > (6657) 3 > (6657) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.9400 0.0000 S 0 0 0 0 0 0 -0.8100 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8100 0.4700 0.0000 C 0 0 0 0 0 0 0.8100 0.4700 0.0000 C 0 0 0 0 0 0 0.8100 -0.4700 0.0000 C 0 0 0 0 0 0 1.6200 -0.9400 0.0000 N 0 0 0 0 0 0 1.6200 0.9400 0.0000 C 0 0 0 0 0 0 2.4400 0.4700 0.0000 N 0 0 0 0 0 0 -1.6200 0.9400 0.0000 C 0 0 0 0 0 0 -2.4400 0.4700 0.0000 N 0 0 0 0 0 0 -1.6200 -0.9400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 9 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 3 0 9 10 3 0 M END > (6658) R128635 > (6658) C6H4N4S > (6658) 164.190719604492 > (6658) > (6658) 84 > (6658) B > (6658) 4 > (6658) MyriaScreenII > (6658) http://myriascreen.com/ > (6658) s1c(c(c(c1N)C#N)C#N)N > (6658) 2,5-diaminothiophene-3,4-dicarbonitrile > (6658) 4 > (6658) 4 > (6658) 0 > (6658) -2.17824077606201 > (6658) -0.823402583599091 > (6658) 0 > (6658) 4 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.7900 -0.2300 0.0000 S 0 0 0 0 0 0 -3.5900 0.2300 0.0000 C 0 0 0 0 0 0 -3.5900 1.1500 0.0000 C 0 0 0 0 0 0 -1.9900 1.1500 0.0000 C 0 0 0 0 0 0 -2.0000 0.2300 0.0000 C 0 0 0 0 0 0 -1.2000 -0.2300 0.0000 C 0 0 0 0 0 0 -0.4000 0.2300 0.0000 C 0 0 0 0 0 0 0.4000 -0.2300 0.0000 C 0 0 0 0 0 0 1.1900 0.2300 0.0000 C 0 0 0 0 0 0 1.2000 1.1500 0.0000 O 0 0 0 0 0 0 1.9900 -0.2300 0.0000 C 0 0 0 0 0 0 1.9900 -1.1500 0.0000 C 0 0 0 0 0 0 3.5900 -1.1500 0.0000 C 0 0 0 0 0 0 3.5900 -0.2300 0.0000 C 0 0 0 0 0 0 2.7900 0.2300 0.0000 S 0 0 0 0 0 0 -1.2000 -1.1500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 16 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (6659) R128643 > (6659) C12H10O2S2 > (6659) 250.342193603516 > (6659) > (6659) 84 > (6659) C > (6659) 4 > (6659) MyriaScreenII > (6659) http://myriascreen.com/ > (6659) s1cccc1C(CCC(=O)c1cccs1)=O > (6659) 1,4-di(2-thienyl)butane-1,4-dione > (6659) 2 > (6659) 4 > (6659) 5 > (6659) -3.87233591079712 > (6659) 2.61195087432861 > (6659) 2 > (6659) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -2.0200 0.0000 0.0000 C 0 0 0 0 0 0 -2.0200 -0.9300 0.0000 C 0 0 0 0 0 0 -1.2100 -1.4000 0.0000 N 0 0 0 0 0 0 -0.4000 -0.9300 0.0000 C 0 0 0 0 0 0 -0.4000 0.0000 0.0000 C 0 0 0 0 0 0 0.4000 0.4700 0.0000 C 0 0 0 0 0 0 1.2100 0.0000 0.0000 C 0 0 0 0 0 0 1.2100 -0.9300 0.0000 C 0 0 0 0 0 0 2.0200 -1.4000 0.0000 N 0 0 0 0 0 0 2.0200 0.4700 0.0000 C 0 0 0 0 0 0 2.8200 0.0000 0.0000 S 0 0 0 0 0 0 3.6300 0.4700 0.0000 C 0 0 0 0 0 0 3.6300 1.4000 0.0000 C 0 0 0 0 0 0 2.0200 1.4000 0.0000 C 0 0 0 0 0 0 -2.8200 -1.4000 0.0000 C 0 0 0 0 0 0 -3.6300 -0.9300 0.0000 C 0 0 0 0 0 0 -3.6300 0.0000 0.0000 C 0 0 0 0 0 0 -2.8200 0.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 3 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (6660) R128686 > (6660) C15H10N2S > (6660) 250.323883056641 > (6660) > (6660) 84 > (6660) D > (6660) 4 > (6660) MyriaScreenII > (6660) http://myriascreen.com/ > (6660) c12c([nH]cc2/C=C(/C#N)c2sccc2)cccc1 > (6660) (2E)-3-indol-3-yl-2-(2-thienyl)prop-2-enenitrile > (6660) 2 > (6660) 4 > (6660) 2 > (6660) -4.4441123008728 > (6660) 4.3438401222229 > (6660) 0 > (6660) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -2.0900 0.0000 0.0000 C 0 0 0 0 0 0 -2.0900 -0.9600 0.0000 C 0 0 0 0 0 0 -1.2500 -1.4500 0.0000 S 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 N 0 0 0 0 0 0 0.4200 -1.4500 0.0000 O 0 0 0 0 0 0 1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 2.0900 -1.4500 0.0000 C 0 0 0 0 0 0 2.9200 -0.9600 0.0000 C 0 0 0 0 0 0 2.9200 0.0000 0.0000 C 0 0 0 0 0 0 2.0900 0.4800 0.0000 C 0 0 0 0 0 0 1.2500 0.0000 0.0000 C 0 0 0 0 0 0 3.7600 0.4800 0.0000 O 0 0 0 0 0 0 -2.9200 -1.4500 0.0000 C 0 0 0 0 0 0 -3.7600 -0.9600 0.0000 C 0 0 0 0 0 0 -3.7600 0.0000 0.0000 C 0 0 0 0 0 0 -2.9200 0.4800 0.0000 C 0 0 0 0 0 0 -2.9200 1.4500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (6661) R129011 > (6661) C13H8ClNO2S > (6661) 277.730773925781 > (6661) > (6661) 84 > (6661) E > (6661) 4 > (6661) MyriaScreenII > (6661) http://myriascreen.com/ > (6661) c12c(sc(n2)Oc2ccc(cc2)O)cccc1Cl > (6661) 4-(4-chlorobenzothiazol-2-yloxy)phenol > (6661) 3 > (6661) 4 > (6661) 2 > (6661) -4.12983560562134 > (6661) 3.54894948005676 > (6661) 2 > (6661) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.0700 0.0000 0.0000 S 0 0 0 0 0 0 -2.9000 0.4800 0.0000 C 0 0 0 0 0 0 -2.9000 1.4400 0.0000 C 0 0 0 0 0 0 -1.2400 1.4400 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 S 0 0 0 0 0 0 0.4100 0.4800 0.0000 N 0 0 0 0 0 0 1.2400 0.0000 0.0000 C 0 0 0 0 0 0 1.2400 -0.9600 0.0000 C 0 0 0 0 0 0 2.0700 -1.4400 0.0000 C 0 0 0 0 0 0 2.9000 -0.9600 0.0000 C 0 0 0 0 0 0 2.9000 0.0000 0.0000 C 0 0 0 0 0 0 2.0700 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 O 0 0 0 0 0 0 -0.4200 0.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 14 2 0 6 15 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 M END > (6662) R129038 > (6662) C10H9NO2S2 > (6662) 239.319000244141 > (6662) > (6662) 84 > (6662) F > (6662) 4 > (6662) MyriaScreenII > (6662) http://myriascreen.com/ > (6662) s1cccc1S(Nc1ccccc1)(=O)=O > (6662) phenyl(2-thienylsulfonyl)amine > (6662) 3 > (6662) 4 > (6662) 1 > (6662) -3.88088512420654 > (6662) 3.12408661842346 > (6662) 2 > (6662) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.0800 -0.2400 0.0000 S 0 0 0 0 0 0 -2.9200 0.2400 0.0000 C 0 0 0 0 0 0 -2.9200 1.2100 0.0000 C 0 0 0 0 0 0 -1.2500 1.2100 0.0000 C 0 0 0 0 0 0 -1.2500 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 S 0 0 0 0 0 0 0.4100 0.2400 0.0000 N 0 0 0 0 0 0 1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 1.2500 -1.2000 0.0000 C 0 0 0 0 0 0 2.0800 -1.6900 0.0000 C 0 0 0 0 0 0 2.9200 -1.2000 0.0000 C 0 0 0 0 0 0 2.9200 -0.2400 0.0000 C 0 0 0 0 0 0 2.0800 0.2400 0.0000 C 0 0 0 0 0 0 2.0800 1.2000 0.0000 N 0 0 0 0 0 0 2.9200 1.6900 0.0000 O 0 0 0 0 0 0 1.2500 1.6900 0.0000 O 0 0 0 0 0 0 -0.4200 -1.2000 0.0000 O 0 0 0 0 0 0 -0.4200 0.7200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 17 2 0 6 18 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 M CHG 2 14 1 15 -1 M END > (6663) R129070 > (6663) C10H8N2O4S2 > (6663) 284.316589355469 > (6663) > (6663) 84 > (6663) G > (6663) 4 > (6663) MyriaScreenII > (6663) http://myriascreen.com/ > (6663) s1cccc1S(Nc1ccccc1[N+]([O-])=O)(=O)=O > (6663) (2-nitrophenyl)(2-thienylsulfonyl)amine > (6663) 6 > (6663) 4 > (6663) 1 > (6663) -3.88654398918152 > (6663) 2.83252000808716 > (6663) 4 > (6663) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -2.3600 -0.2300 0.0000 O 0 0 0 0 0 0 -3.1500 0.2300 0.0000 C 0 0 0 0 0 0 -3.1500 1.1400 0.0000 C 0 0 0 0 0 0 -1.5800 1.1400 0.0000 C 0 0 0 0 0 0 -1.5800 0.2300 0.0000 C 0 0 0 0 0 0 -0.7900 -0.2300 0.0000 C 0 0 0 0 0 0 0.0000 0.2300 0.0000 N 0 0 0 0 0 0 0.7900 -0.2300 0.0000 C 0 0 0 0 0 0 1.5800 0.2200 0.0000 C 0 0 0 0 0 0 2.3600 -0.2300 0.0000 O 0 0 0 0 0 0 3.1500 0.2200 0.0000 C 0 0 0 0 0 0 3.1500 1.1400 0.0000 C 0 0 0 0 0 0 1.5800 1.1400 0.0000 C 0 0 0 0 0 0 -0.7900 -1.1400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 14 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (6664) R129364 > (6664) C10H13NO3 > (6664) 195.218154907227 > (6664) > (6664) 84 > (6664) H > (6664) 4 > (6664) MyriaScreenII > (6664) http://myriascreen.com/ > (6664) o1cccc1C(NCC1OCCC1)=O > (6664) 2-furyl-N-(oxolan-2-ylmethyl)carboxamide > (6664) 4 > (6664) 4 > (6664) 3 > (6664) -2.93502354621887 > (6664) 0.612829267978668 > (6664) 3 > (6664) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.0600 0.0000 0.0000 C 0 0 0 0 0 0 0.9000 -0.4800 0.0000 N 0 0 0 0 0 0 0.9000 -1.4500 0.0000 C 0 0 0 0 0 0 1.7400 -1.9300 0.0000 C 0 0 0 0 0 0 2.5700 -1.4500 0.0000 C 0 0 0 0 0 0 3.4100 -2.8900 0.0000 C 0 0 0 0 0 0 2.5700 -3.3800 0.0000 C 0 0 0 0 0 0 1.7400 -2.8900 0.0000 O 0 0 0 0 0 0 0.0600 0.9600 0.0000 O 0 0 0 0 0 0 -0.7700 -0.4800 0.0000 C 0 0 0 0 0 0 -1.7400 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5700 0.0000 0.0000 C 0 0 0 0 0 0 -2.5700 0.9600 0.0000 C 0 0 0 0 0 0 -3.4100 1.4500 0.0000 C 0 0 0 0 0 0 -4.2400 0.9600 0.0000 C 0 0 0 0 0 0 -4.2400 0.0000 0.0000 C 0 0 0 0 0 0 -3.4100 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -1.3100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 1 0 10 18 1 0 11 12 1 0 11 18 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (6665) R129526 > (6665) C15H19NO2 > (6665) 245.321395874023 > (6665) > (6665) 84 > (6665) A > (6665) 5 > (6665) MyriaScreenII > (6665) http://myriascreen.com/ > (6665) C(NCC1CCCO1)(=O)C1C(c2ccccc2)C1 > (6665) N-(oxolan-2-ylmethyl)(2-phenylcyclopropyl)carboxamide > (6665) 3 > (6665) 4 > (6665) 3 > (6665) -4.20362663269043 > (6665) 3.72823214530945 > (6665) 2 > (6665) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2300 0.0000 O 0 0 0 0 0 0 -0.7900 0.2300 0.0000 C 0 0 0 0 0 0 -0.7900 1.1400 0.0000 N 0 0 0 0 0 0 0.7900 1.1400 0.0000 N 0 0 0 0 0 0 0.7900 0.2300 0.0000 C 0 0 0 0 0 0 1.5800 -0.2300 0.0000 C 0 0 0 0 0 0 2.3700 0.2300 0.0000 C 0 0 0 0 0 0 3.1500 -0.2300 0.0000 O 0 0 0 0 0 0 2.3700 1.1400 0.0000 O 0 0 0 0 0 0 -1.5800 -0.2300 0.0000 C 0 0 0 0 0 0 -2.3600 0.2300 0.0000 O 0 0 0 0 0 0 -3.1500 -0.2300 0.0000 C 0 0 0 0 0 0 -3.1500 -1.1400 0.0000 C 0 0 0 0 0 0 -1.5800 -1.1400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 13 14 1 0 M END > (6666) R129593 > (6666) C8H6N2O4 > (6666) 194.146713256836 > (6666) > (6666) 84 > (6666) B > (6666) 5 > (6666) MyriaScreenII > (6666) http://myriascreen.com/ > (6666) o1c(nnc1CC(O)=O)c1occc1 > (6666) 2-(5-(2-furyl)-1,3,4-oxadiazol-2-yl)acetic acid > (6666) 6 > (6666) 4 > (6666) 4 > (6666) -2.67176198959351 > (6666) 0.321065962314606 > (6666) 4 > (6666) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.9600 0.0000 0.0000 S 0 0 0 0 0 0 -2.7400 0.4500 0.0000 C 0 0 0 0 0 0 -2.7400 1.3600 0.0000 C 0 0 0 0 0 0 -1.1700 1.3600 0.0000 C 0 0 0 0 0 0 -1.1800 0.4500 0.0000 C 0 0 0 0 0 0 -0.4000 0.0000 0.0000 C 0 0 0 0 0 0 0.3900 0.4500 0.0000 N 0 0 0 0 0 0 1.1700 0.0000 0.0000 C 0 0 0 0 0 0 1.1700 -0.9100 0.0000 C 0 0 0 0 0 0 1.9600 -1.3600 0.0000 C 0 0 0 0 0 0 2.7400 0.0000 0.0000 C 0 0 0 0 0 0 1.9600 0.4500 0.0000 C 0 0 0 0 0 0 -0.4000 -0.9100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 13 2 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (6667) R129976 > (6667) C10H13NOS > (6667) 195.285354614258 > (6667) > (6667) 84 > (6667) C > (6667) 5 > (6667) MyriaScreenII > (6667) http://myriascreen.com/ > (6667) s1cccc1C(NC1CCCC1)=O > (6667) N-cyclopentyl-2-thienylcarboxamide > (6667) 2 > (6667) 4 > (6667) 2 > (6667) -3.66342997550964 > (6667) 2.95839309692383 > (6667) 1 > (6667) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 O 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1600 0.2500 0.0000 C 0 0 0 0 0 0 2.1600 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 4.7600 1.7500 0.0000 C 0 0 0 0 0 0 5.6300 1.2500 0.0000 N 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 N 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -4.7600 -1.7500 0.0000 O 0 0 0 0 0 0 -5.6300 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 3 0 15 16 3 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 M END > (6668) R130451 > (6668) C18H14N2O2 > (6668) 290.321441650391 > (6668) > (6668) 84 > (6668) D > (6668) 5 > (6668) MyriaScreenII > (6668) http://myriascreen.com/ > (6668) c1c(COc2ccc(cc2)/C=C(\C#N)C#N)ccc(c1)OC > (6668) ({4-[(4-methoxyphenyl)methoxy]phenyl}methylene)methane-1,1-dicarbonitrile > (6668) 4 > (6668) 4 > (6668) 1 > (6668) -4.4326114654541 > (6668) 3.614741563797 > (6668) 2 > (6668) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 O 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -3.0000 0.0000 N 0 0 0 0 0 0 1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 O 0 0 0 0 0 0 1.7300 3.0000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 O 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 1 0 8 15 1 0 9 10 2 0 9 13 1 0 10 11 1 0 10 12 1 0 13 14 3 0 15 16 2 0 15 20 1 0 16 17 1 0 16 23 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 21 22 1 0 23 24 1 0 M END > (6669) R130699 > (6669) C19H20N2O3 > (6669) 324.379486083984 > (6669) > (6669) 84 > (6669) E > (6669) 5 > (6669) MyriaScreenII > (6669) http://myriascreen.com/ > (6669) C1C2=C(C(=O)CC1)C(C(=C(N2)C)C#N)c1c(c(ccc1)OC)OC > (6669) 4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboni trile > (6669) 5 > (6669) 4 > (6669) 3 > (6669) -4.28967761993408 > (6669) 2.93913865089417 > (6669) 3 > (6669) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 31 0 0 0 0 0 0 0 0999 V2000 -1.2700 -3.1800 0.0000 C 0 0 0 0 0 0 -0.4200 -2.6900 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7100 0.0000 C 0 0 0 0 0 0 -1.2700 -1.2200 0.0000 C 0 0 0 0 0 0 -1.2700 -0.2400 0.0000 O 0 0 0 0 0 0 -2.1100 -1.7100 0.0000 C 0 0 0 0 0 0 -2.1100 -2.6900 0.0000 C 0 0 0 0 0 0 0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 1.2700 -1.7100 0.0000 C 0 0 0 0 0 0 1.2700 -2.6900 0.0000 C 0 0 0 0 0 0 0.4200 -3.1700 0.0000 N 0 0 0 0 0 0 2.1200 -3.1700 0.0000 C 0 0 0 0 0 0 2.9600 -2.6900 0.0000 C 0 0 0 0 0 0 2.9600 -1.7100 0.0000 C 0 0 0 0 0 0 2.1200 -1.2200 0.0000 C 0 0 0 0 0 0 2.1200 -0.2400 0.0000 O 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2700 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.7100 0.0000 C 0 0 0 0 0 0 -0.4200 1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 O 0 0 0 0 0 0 -1.2700 1.7100 0.0000 C 0 0 0 0 0 0 -1.2700 2.6900 0.0000 C 0 0 0 0 0 0 -2.1200 3.1800 0.0000 C 0 0 0 0 0 0 -2.9600 2.6900 0.0000 C 0 0 0 0 0 0 -2.9600 1.7100 0.0000 C 0 0 0 0 0 0 -2.1200 1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 1 0 8 17 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (6670) R130842 > (6670) C23H21NO3 > (6670) 359.424682617188 > (6670) > (6670) 84 > (6670) F > (6670) 5 > (6670) MyriaScreenII > (6670) http://myriascreen.com/ > (6670) C1C2=C(C(=O)CC1)C(C1=C(N2)CCCC1=O)c1ccc(o1)c1ccccc1 > (6670) 9-(5-phenyl-2-furyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione > (6670) 4 > (6670) 4 > (6670) 1 > (6670) -5.14399242401123 > (6670) 5.02099895477295 > (6670) 3 > (6670) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.5200 -1.7000 0.0000 N 0 0 0 0 0 0 -1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 -1.6800 -3.1600 0.0000 C 0 0 0 0 0 0 0.0000 -3.1500 0.0000 N 0 0 0 0 0 0 0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.2500 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 C 0 0 0 0 0 0 0.0100 1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 0.2500 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 Br 0 0 0 0 0 0 0.8500 3.1600 0.0000 O 0 0 0 0 0 0 1.6800 2.6700 0.0000 C 0 0 0 0 0 0 1.6800 1.7000 0.0000 O 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 2.5200 -1.7000 0.0000 N 0 0 0 0 0 0 1.6800 -3.1500 0.0000 C 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 7 22 1 0 8 9 1 0 8 20 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 19 1 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 17 18 1 0 18 19 1 0 20 21 3 0 M END > (6671) R131377 > (6671) C16H12BrN3O2 > (6671) 358.194305419922 > (6671) > (6671) 84 > (6671) G > (6671) 5 > (6671) MyriaScreenII > (6671) http://myriascreen.com/ > (6671) N#CC1=C(C)NC(=C(C1c1cc2c(cc1Br)OCO2)C#N)C > (6671) 4-(6-bromo(2H-benzo[3,4-d]1,3-dioxolen-5-yl))-2,6-dimethyl-1,4-dihydropyridine -3,5-dicarbonitrile > (6671) 5 > (6671) 4 > (6671) 1 > (6671) -4.01530027389526 > (6671) 2.5227530002594 > (6671) 2 > (6671) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -1.2700 -3.1700 0.0000 C 0 0 0 0 0 0 -0.4200 -2.6800 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7100 0.0000 C 0 0 0 0 0 0 -1.2700 -1.2200 0.0000 C 0 0 0 0 0 0 -1.2700 -0.2400 0.0000 O 0 0 0 0 0 0 -2.1100 -1.7100 0.0000 C 0 0 0 0 0 0 -2.1100 -2.6800 0.0000 C 0 0 0 0 0 0 -2.9600 -3.1700 0.0000 C 0 0 0 0 0 0 -2.9600 -2.1900 0.0000 C 0 0 0 0 0 0 0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 1.2700 -1.7100 0.0000 C 0 0 0 0 0 0 1.2700 -2.6800 0.0000 C 0 0 0 0 0 0 0.4200 -3.1700 0.0000 N 0 0 0 0 0 0 2.1100 -3.1700 0.0000 C 0 0 0 0 0 0 2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 2.9600 -1.7100 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2700 0.2400 0.0000 C 0 0 0 0 0 0 1.2700 1.2200 0.0000 C 0 0 0 0 0 0 0.4200 1.7100 0.0000 C 0 0 0 0 0 0 -0.4200 1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -1.2700 0.7300 0.0000 Br 0 0 0 0 0 0 1.2700 3.1700 0.0000 O 0 0 0 0 0 0 2.1100 2.6800 0.0000 C 0 0 0 0 0 0 2.1100 1.7100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 2 0 2 13 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 10 11 1 0 10 17 1 0 11 12 2 0 11 15 1 0 12 13 1 0 12 14 1 0 15 16 3 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 19 26 1 0 20 21 1 0 20 24 1 0 21 22 2 0 22 23 1 0 24 25 1 0 25 26 1 0 M END > (6672) R131415 > (6672) C20H19BrN2O3 > (6672) 415.286529541016 > (6672) > (6672) 84 > (6672) H > (6672) 5 > (6672) MyriaScreenII > (6672) http://myriascreen.com/ > (6672) C1C2=C(C(=O)CC1(C)C)C(C(=C(N2)C)C#N)c1cc2c(cc1Br)OCO2 > (6672) 4-(6-bromo(2H-benzo[3,4-d]1,3-dioxolen-5-yl))-2,7,7-trimethyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carbonitrile > (6672) 5 > (6672) 4 > (6672) 1 > (6672) -4.7502965927124 > (6672) 3.94205188751221 > (6672) 3 > (6672) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 30 0 0 0 0 0 0 0 0999 V2000 -1.6900 -3.1700 0.0000 C 0 0 0 0 0 0 -0.8400 -2.6800 0.0000 C 0 0 0 0 0 0 -0.8500 -1.7100 0.0000 C 0 0 0 0 0 0 -1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 -0.2400 0.0000 O 0 0 0 0 0 0 -2.5400 -1.7100 0.0000 C 0 0 0 0 0 0 -2.5400 -2.6800 0.0000 C 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.8500 -1.7100 0.0000 C 0 0 0 0 0 0 0.8500 -2.6800 0.0000 C 0 0 0 0 0 0 0.0000 -3.1700 0.0000 N 0 0 0 0 0 0 1.6900 -3.1700 0.0000 C 0 0 0 0 0 0 2.5400 -2.6800 0.0000 C 0 0 0 0 0 0 2.5400 -1.7100 0.0000 C 0 0 0 0 0 0 1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 1.6900 -0.2400 0.0000 O 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8500 0.2400 0.0000 C 0 0 0 0 0 0 0.8500 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 1.7100 0.0000 C 0 0 0 0 0 0 -0.8500 1.2200 0.0000 C 0 0 0 0 0 0 -0.8500 0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 0.7300 0.0000 Br 0 0 0 0 0 0 0.8500 3.1700 0.0000 O 0 0 0 0 0 0 1.6900 2.6800 0.0000 C 0 0 0 0 0 0 1.6900 1.7100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 1 0 8 17 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 19 26 1 0 20 21 1 0 20 24 1 0 21 22 2 0 22 23 1 0 24 25 1 0 25 26 1 0 M END > (6673) R131466 > (6673) C20H18BrNO4 > (6673) 416.271270751953 > (6673) > (6673) 84 > (6673) A > (6673) 6 > (6673) MyriaScreenII > (6673) http://myriascreen.com/ > (6673) C1C2=C(C(=O)CC1)C(C1=C(N2)CCCC1=O)c1cc2c(cc1Br)OCO2 > (6673) 9-(6-bromo-2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2,3,4,5,6,7,9,10-octahydroacridin e-1,8-dione > (6673) 5 > (6673) 4 > (6673) 1 > (6673) -4.56219673156738 > (6673) 3.37395095825195 > (6673) 4 > (6673) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 O 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 N 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 O 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.5000 0.0000 Br 0 0 0 0 0 0 1.7300 1.5000 0.0000 O 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 1 0 8 17 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 18 24 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 24 25 1 0 M END > (6674) R131806 > (6674) C20H20BrNO3 > (6674) 402.287750244141 > (6674) > (6674) 84 > (6674) B > (6674) 6 > (6674) MyriaScreenII > (6674) http://myriascreen.com/ > (6674) C1C2=C(C(=O)CC1)C(C1=C(N2)CCCC1=O)c1c(ccc(c1)Br)OC > (6674) 9-(5-bromo-2-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione > (6674) 4 > (6674) 4 > (6674) 2 > (6674) -4.83420133590698 > (6674) 4.24668216705322 > (6674) 3 > (6674) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 -0.8500 -3.1800 0.0000 C 0 0 0 0 0 0 0.0000 -2.6900 0.0000 C 0 0 0 0 0 0 0.0000 -1.7100 0.0000 C 0 0 0 0 0 0 -0.8500 -1.2200 0.0000 C 0 0 0 0 0 0 -0.8500 -0.2400 0.0000 O 0 0 0 0 0 0 -1.6900 -1.7100 0.0000 C 0 0 0 0 0 0 -1.6900 -2.6900 0.0000 C 0 0 0 0 0 0 0.8500 -1.2200 0.0000 C 0 0 0 0 0 0 1.6900 -1.7100 0.0000 C 0 0 0 0 0 0 1.6900 -2.6900 0.0000 C 0 0 0 0 0 0 0.8500 -3.1800 0.0000 N 0 0 0 0 0 0 2.5400 -3.1800 0.0000 C 0 0 0 0 0 0 3.3900 -2.6900 0.0000 C 0 0 0 0 0 0 3.3900 -1.7100 0.0000 C 0 0 0 0 0 0 2.5400 -1.2200 0.0000 C 0 0 0 0 0 0 2.5400 -0.2400 0.0000 O 0 0 0 0 0 0 0.8500 -0.2400 0.0000 C 0 0 0 0 0 0 1.6900 0.2400 0.0000 C 0 0 0 0 0 0 0.8500 1.7100 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 O 0 0 0 0 0 0 -0.8500 1.7100 0.0000 C 0 0 0 0 0 0 -0.8500 2.6900 0.0000 C 0 0 0 0 0 0 -1.6900 3.1800 0.0000 C 0 0 0 0 0 0 -2.5400 2.6900 0.0000 C 0 0 0 0 0 0 -2.5400 1.7100 0.0000 C 0 0 0 0 0 0 -1.6900 1.2200 0.0000 C 0 0 0 0 0 0 -3.3900 3.1800 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 1 0 8 17 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 28 1 0 26 27 2 0 M END > (6675) R131873 > (6675) C23H20ClNO3 > (6675) 393.869445800781 > (6675) > (6675) 84 > (6675) C > (6675) 6 > (6675) MyriaScreenII > (6675) http://myriascreen.com/ > (6675) C1C2=C(C(=O)CC1)C(C1=C(N2)CCCC1=O)c1ccc(o1)c1ccc(cc1)Cl > (6675) 9-[5-(4-chlorophenyl)-2-furyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione > (6675) 4 > (6675) 4 > (6675) 1 > (6675) -5.33192348480225 > (6675) 5.3730092048645 > (6675) 3 > (6675) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4400 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1600 0.2500 0.0000 C 0 0 0 0 0 0 2.1600 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 3.8900 1.2500 0.0000 C 0 0 0 0 0 0 3.8900 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 4.7600 -0.2500 0.0000 N 0 0 0 0 0 0 5.6300 0.2500 0.0000 O 0 0 0 0 0 0 4.7600 -1.2500 0.0000 O 0 0 0 0 0 0 -1.3000 1.2500 0.0000 O 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -3.8900 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -4.7600 0.2500 0.0000 N 0 0 0 0 0 0 -5.6300 -0.2500 0.0000 O 0 0 0 0 0 0 -4.7600 1.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 20 2 0 2 3 1 0 2 17 2 0 3 4 1 0 3 16 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 15 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 21 22 2 0 21 23 1 0 M CHG 4 13 1 14 -1 21 1 23 -1 M END > (6676) R132497 > (6676) C15H13N3O5 > (6676) 315.285430908203 > (6676) > (6676) 84 > (6676) D > (6676) 6 > (6676) MyriaScreenII > (6676) http://myriascreen.com/ > (6676) c1c(C(CCNc2cccc(c2)[N+]([O-])=O)=O)cc(cc1)[N+](=O)[O-] > (6676) 1-(3-nitrophenyl)-3-[(3-nitrophenyl)amino]propan-1-one > (6676) 8 > (6676) 4 > (6676) 4 > (6676) -4.18679857254028 > (6676) 3.13376593589783 > (6676) 5 > (6676) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 1.2600 1.9400 0.0000 C 0 0 0 0 0 0 2.1000 2.4200 0.0000 C 0 0 0 0 0 0 2.1000 3.3900 0.0000 C 0 0 0 0 0 0 2.9300 1.9400 0.0000 C 0 0 0 0 0 0 1.2600 -0.9700 0.0000 N 0 0 0 0 0 0 1.2600 -1.9400 0.0000 C 0 0 0 0 0 0 2.1000 -0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9700 0.0000 N 0 0 0 0 0 0 -2.9300 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9300 0.4800 0.0000 N 0 0 0 0 0 0 -2.1000 0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 1.9400 0.0000 O 0 0 0 0 0 0 -3.7700 0.9700 0.0000 C 0 0 0 0 0 0 -3.7700 -0.9700 0.0000 O 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 11 13 1 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (6677) R137154 > (6677) C14H23N5O2 > (6677) 293.369110107422 > (6677) > (6677) 84 > (6677) E > (6677) 6 > (6677) MyriaScreenII > (6677) http://myriascreen.com/ > (6677) c12c(nc(n2CCC(C)C)N(C)C)n(c(n(c1=O)C)=O)C > (6677) 8-(dimethylamino)-1,3-dimethyl-7-(3-methylbutyl)-1,3,7-trihydropurine-2,6-dion e > (6677) 7 > (6677) 4 > (6677) 3 > (6677) -4.02938079833984 > (6677) 1.99362623691559 > (6677) 2 > (6677) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 N 0 0 0 0 0 0 0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 0.8400 0.4800 0.0000 N 0 0 0 0 0 0 1.6700 0.9600 0.0000 C 0 0 0 0 0 0 1.6700 1.9300 0.0000 C 0 0 0 0 0 0 2.5100 2.4100 0.0000 C 0 0 0 0 0 0 1.6700 -0.9600 0.0000 N 0 0 0 0 0 0 1.6700 -1.9300 0.0000 C 0 0 0 0 0 0 2.5100 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 N 0 0 0 0 0 0 -2.5100 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5100 0.4800 0.0000 N 0 0 0 0 0 0 -1.6700 0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 1.9300 0.0000 O 0 0 0 0 0 0 -3.3400 0.9600 0.0000 C 0 0 0 0 0 0 -3.3400 -0.9600 0.0000 O 0 0 0 0 0 0 -1.6700 -1.9300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 11 1 0 12 13 1 0 12 19 1 0 13 14 1 0 13 18 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (6678) R137421 > (6678) C12H19N5O2 > (6678) 265.315368652344 > (6678) > (6678) 84 > (6678) F > (6678) 6 > (6678) MyriaScreenII > (6678) http://myriascreen.com/ > (6678) c12c(nc(n2CCC)N(C)C)n(c(n(c1=O)C)=O)C > (6678) 8-(dimethylamino)-1,3-dimethyl-7-propyl-1,3,7-trihydropurine-2,6-dione > (6678) 7 > (6678) 4 > (6678) 2 > (6678) -3.56734299659729 > (6678) 0.999438464641571 > (6678) 2 > (6678) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.1100 0.6200 0.0000 C 0 0 0 0 0 0 -2.1100 -0.3600 0.0000 C 0 0 0 0 0 0 -1.2600 -0.8400 0.0000 N 0 0 0 0 0 0 -0.4200 -0.3600 0.0000 C 0 0 0 0 0 0 -0.4200 0.6200 0.0000 N 0 0 0 0 0 0 0.0700 1.4600 0.0000 C 0 0 0 0 0 0 -0.4200 2.3000 0.0000 C 0 0 0 0 0 0 0.0700 3.1500 0.0000 C 0 0 0 0 0 0 -1.4000 2.3000 0.0000 C 0 0 0 0 0 0 0.4200 -0.8400 0.0000 N 0 0 0 0 0 0 0.4200 -1.8200 0.0000 C 0 0 0 0 0 0 1.2600 -2.3000 0.0000 C 0 0 0 0 0 0 2.1100 -1.8200 0.0000 N 0 0 0 0 0 0 2.1100 -0.8400 0.0000 C 0 0 0 0 0 0 1.2600 -0.3600 0.0000 C 0 0 0 0 0 0 2.9500 -2.3000 0.0000 C 0 0 0 0 0 0 2.9500 -3.2800 0.0000 C 0 0 0 0 0 0 3.7900 -3.7600 0.0000 O 0 0 0 0 0 0 -2.9500 -0.8400 0.0000 N 0 0 0 0 0 0 -3.7900 -0.3600 0.0000 C 0 0 0 0 0 0 -3.7900 0.6200 0.0000 N 0 0 0 0 0 0 -2.9500 1.1000 0.0000 C 0 0 0 0 0 0 -2.9500 2.0800 0.0000 O 0 0 0 0 0 0 -4.6400 -0.8400 0.0000 O 0 0 0 0 0 0 -2.9500 -1.8200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 25 1 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 2 0 M END > (6679) R137472 > (6679) C16H24N6O3 > (6679) 348.405212402344 > (6679) > (6679) 84 > (6679) G > (6679) 6 > (6679) MyriaScreenII > (6679) http://myriascreen.com/ > (6679) c12c(nc(n2CC(=C)C)N2CCN(CC2)CCO)n(c([nH]c1=O)=O)C > (6679) 8-[4-(2-hydroxyethyl)piperazinyl]-3-methyl-7-(2-methylprop-2-enyl)-1,3,7-trihy dropurine-2,6-dione > (6679) 9 > (6679) 4 > (6679) 4 > (6679) -3.36907362937927 > (6679) -0.538602650165558 > (6679) 3 > (6679) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 1.2600 1.2200 0.0000 C 0 0 0 0 0 0 2.1100 0.7300 0.0000 C 0 0 0 0 0 0 2.9500 1.2200 0.0000 C 0 0 0 0 0 0 3.7900 0.7300 0.0000 C 0 0 0 0 0 0 2.9500 2.1900 0.0000 C 0 0 0 0 0 0 1.2600 -0.7300 0.0000 N 0 0 0 0 0 0 2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 2.9500 -0.7300 0.0000 C 0 0 0 0 0 0 2.9500 -1.7000 0.0000 O 0 0 0 0 0 0 2.1100 -2.1900 0.0000 C 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 -2.1100 -0.7300 0.0000 N 0 0 0 0 0 0 -2.9500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 0.7300 0.0000 N 0 0 0 0 0 0 -2.1100 1.2200 0.0000 C 0 0 0 0 0 0 -2.1100 2.1900 0.0000 O 0 0 0 0 0 0 -3.7900 1.2200 0.0000 C 0 0 0 0 0 0 -3.7900 -0.7300 0.0000 O 0 0 0 0 0 0 -2.1100 -1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 17 24 1 0 18 19 1 0 18 23 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (6680) R137898 > (6680) C16H25N5O3 > (6680) 335.406402587891 > (6680) > (6680) 84 > (6680) H > (6680) 6 > (6680) MyriaScreenII > (6680) http://myriascreen.com/ > (6680) c12c(nc(n2CCC(C)C)N2CCOCC2)n(c(n(c1=O)C)=O)C > (6680) 1,3-dimethyl-7-(3-methylbutyl)-8-morpholin-4-yl-1,3,7-trihydropurine-2,6-dione > (6680) 8 > (6680) 4 > (6680) 3 > (6680) -4.08506488800049 > (6680) 1.56759738922119 > (6680) 3 > (6680) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.3600 1.2000 0.0000 C 0 0 0 0 0 0 -0.6200 1.1700 0.0000 C 0 0 0 0 0 0 -1.1100 0.3200 0.0000 C 0 0 0 0 0 0 -2.1000 0.3100 0.0000 C 0 0 0 0 0 0 -2.6300 1.1500 0.0000 C 0 0 0 0 0 0 -2.1300 2.0200 0.0000 C 0 0 0 0 0 0 -1.1200 2.0400 0.0000 C 0 0 0 0 0 0 -3.6200 1.1800 0.0000 C 0 0 0 0 0 0 -2.6100 -0.5900 0.0000 Br 0 0 0 0 0 0 0.8800 0.3500 0.0000 N 0 0 0 0 0 0 1.8800 0.3500 0.0000 C 0 0 0 0 0 0 2.3900 -0.5200 0.0000 C 0 0 0 0 0 0 3.3900 -0.6100 0.0000 O 0 0 0 0 0 0 3.6200 -1.5900 0.0000 C 0 0 0 0 0 0 2.7500 -2.0900 0.0000 C 0 0 0 0 0 0 2.0000 -1.4300 0.0000 C 0 0 0 0 0 0 0.8600 2.0900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 17 2 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 8 1 0 6 7 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (6681) ST040118 > (6681) C13H16BrNO2 > (6681) 298.179565429688 > (6681) > (6681) 84 > (6681) A > (6681) 7 > (6681) MyriaScreenII > (6681) http://myriascreen.com/ > (6681) C(c1cc(Br)c(cc1)C)(NCC1OCCC1)=O > (6681) (3-bromo-4-methylphenyl)-N-(oxolan-2-ylmethyl)carboxamide > (6681) 3 > (6681) 4 > (6681) 3 > (6681) -4.01439571380615 > (6681) 3.145268201828 > (6681) 2 > (6681) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -0.4800 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.3700 0.0000 N 0 0 0 0 0 0 1.0100 -0.3700 0.0000 N 0 0 0 0 0 0 1.4900 -1.2400 0.0000 C 0 0 0 0 0 0 0.9800 -2.1000 0.0000 O 0 0 0 0 0 0 2.5000 -1.2700 0.0000 C 0 0 0 0 0 0 2.9700 -2.1400 0.0000 O 0 0 0 0 0 0 3.9800 -2.1600 0.0000 C 0 0 0 0 0 0 4.4600 -3.0300 0.0000 C 0 0 0 0 0 0 5.4600 -3.0700 0.0000 C 0 0 0 0 0 0 6.0000 -2.2200 0.0000 C 0 0 0 0 0 0 5.5000 -1.3500 0.0000 C 0 0 0 0 0 0 4.5100 -1.3000 0.0000 C 0 0 0 0 0 0 0.0000 1.3500 0.0000 O 0 0 0 0 0 0 -1.4800 0.4900 0.0000 C 0 0 0 0 0 0 -1.9800 1.3500 0.0000 O 0 0 0 0 0 0 -2.9900 1.3300 0.0000 C 0 0 0 0 0 0 -3.4800 2.1900 0.0000 C 0 0 0 0 0 0 -4.4900 2.1900 0.0000 C 0 0 0 0 0 0 -4.9900 1.3300 0.0000 C 0 0 0 0 0 0 -4.4900 0.4700 0.0000 C 0 0 0 0 0 0 -3.4800 0.4700 0.0000 C 0 0 0 0 0 0 -6.0000 1.3300 0.0000 Br 0 0 0 0 0 0 -2.9900 3.0700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 15 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 24 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (6682) ST040120 > (6682) C17H17BrN2O4 > (6682) 393.237060546875 > (6682) > (6682) 84 > (6682) B > (6682) 7 > (6682) MyriaScreenII > (6682) http://myriascreen.com/ > (6682) C(NNC(=O)COc1ccccc1)(=O)COc1c(cc(cc1)Br)C > (6682) 2-(4-bromo-2-methylphenoxy)-N-(2-phenoxyacetylamino)acetamide > (6682) 6 > (6682) 4 > (6682) 6 > (6682) -4.2004280090332 > (6682) 2.9369215965271 > (6682) 4 > (6682) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 34 0 0 0 0 0 0 0 0999 V2000 -3.2900 1.2300 0.0000 C 0 0 0 0 0 0 -3.8600 0.3900 0.0000 S 0 0 0 0 0 0 -4.7900 0.7100 0.0000 C 0 0 0 0 0 0 -4.7900 1.7300 0.0000 C 0 0 0 0 0 0 -3.8600 2.0000 0.0000 C 0 0 0 0 0 0 -3.5300 2.9700 0.0000 Cl 0 0 0 0 0 0 -5.6900 2.2100 0.0000 C 0 0 0 0 0 0 -6.5500 1.6900 0.0000 C 0 0 0 0 0 0 -6.5500 0.7100 0.0000 C 0 0 0 0 0 0 -5.6900 0.2100 0.0000 C 0 0 0 0 0 0 -7.4400 0.2300 0.0000 O 0 0 0 0 0 0 -8.2900 0.7600 0.0000 C 0 0 0 0 0 0 -2.2900 1.2300 0.0000 C 0 0 0 0 0 0 -1.7700 0.3700 0.0000 N 0 0 0 0 0 0 -0.7800 0.3700 0.0000 N 0 0 0 0 0 0 -0.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -0.7600 -1.3500 0.0000 O 0 0 0 0 0 0 0.7200 -0.4800 0.0000 C 0 0 0 0 0 0 1.2300 -1.3100 0.0000 C 0 0 0 0 0 0 2.2400 -1.2900 0.0000 C 0 0 0 0 0 0 2.7400 -2.1600 0.0000 N 0 0 0 0 0 0 3.7600 -2.1200 0.0000 C 0 0 0 0 0 0 4.2700 -2.9700 0.0000 C 0 0 0 0 0 0 5.2600 -2.9500 0.0000 C 0 0 0 0 0 0 5.7400 -2.0800 0.0000 C 0 0 0 0 0 0 5.2400 -1.2100 0.0000 C 0 0 0 0 0 0 4.2400 -1.2700 0.0000 C 0 0 0 0 0 0 6.7600 -2.0800 0.0000 O 0 0 0 0 0 0 7.2600 -1.1900 0.0000 C 0 0 0 0 0 0 8.2900 -1.1900 0.0000 C 0 0 0 0 0 0 2.7300 -0.4000 0.0000 O 0 0 0 0 0 0 -1.8100 2.0800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 13 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 13 32 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 31 2 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 28 1 0 26 27 2 0 28 29 1 0 29 30 1 0 M END > (6683) ST040137 > (6683) C22H22ClN3O5S > (6683) 475.952606201172 > (6683) > (6683) 84 > (6683) C > (6683) 7 > (6683) MyriaScreenII > (6683) http://myriascreen.com/ > (6683) c1(sc2cc(OC)ccc2c1Cl)C(NNC(=O)CCC(Nc1ccc(cc1)OCC)=O)=O > (6683) N'-[(3-chloro-6-methoxybenzo[b]thiophen-2-yl)carbonylamino]-N-(4-ethoxyphenyl) butane-1,4-diamide > (6683) 8 > (6683) 4 > (6683) 7 > (6683) -4.65474987030029 > (6683) 2.82496953010559 > (6683) 5 > (6683) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.7800 0.8300 0.0000 C 0 0 0 0 0 0 -2.7800 0.8300 0.0000 C 0 0 0 0 0 0 -3.3000 1.6700 0.0000 C 0 0 0 0 0 0 -2.8100 2.5500 0.0000 C 0 0 0 0 0 0 -1.8200 2.5700 0.0000 C 0 0 0 0 0 0 -1.3000 1.7200 0.0000 C 0 0 0 0 0 0 -4.2900 1.6700 0.0000 C 0 0 0 0 0 0 -4.7900 0.7700 0.0000 C 0 0 0 0 0 0 -4.2800 -0.0500 0.0000 C 0 0 0 0 0 0 -3.2700 -0.0500 0.0000 C 0 0 0 0 0 0 -1.2600 -0.0100 0.0000 C 0 0 0 0 0 0 -0.2500 -0.0100 0.0000 C 0 0 0 0 0 0 0.2200 0.8600 0.0000 O 0 0 0 0 0 0 0.2700 -0.8600 0.0000 N 0 0 0 0 0 0 1.2800 -0.8600 0.0000 C 0 0 0 0 0 0 1.7800 -1.7200 0.0000 C 0 0 0 0 0 0 2.7700 -1.7200 0.0000 C 0 0 0 0 0 0 3.2700 -0.8400 0.0000 C 0 0 0 0 0 0 4.2700 -0.8300 0.0000 C 0 0 0 0 0 0 4.7900 -1.6800 0.0000 C 0 0 0 0 0 0 4.3000 -2.5600 0.0000 C 0 0 0 0 0 0 3.2900 -2.5700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (6684) ST040158 > (6684) C20H23NO > (6684) 293.408752441406 > (6684) > (6684) 84 > (6684) D > (6684) 7 > (6684) MyriaScreenII > (6684) http://myriascreen.com/ > (6684) c1(c2c(cccc2)ccc1)CC(=O)NCCC1=CCCCC1 > (6684) N-(2-cyclohex-1-enylethyl)-2-naphthylacetamide > (6684) 2 > (6684) 3 > (6684) 5 > (6684) -5.29202127456665 > (6684) 6.06449937820435 > (6684) 1 > (6684) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 1 0 0 0 0 0999 V2000 -1.5600 0.9200 0.0000 C 0 0 0 0 0 0 -2.5600 0.8200 0.0000 C 0 0 1 0 0 0 -3.2100 0.7500 0.0000 H 0 0 0 0 0 0 -2.9600 -0.1000 0.0000 C 0 0 1 0 0 0 -3.2000 -0.7100 0.0000 H 0 0 0 0 0 0 -2.3500 -0.8900 0.0000 C 0 0 0 0 0 0 -1.3600 -0.7600 0.0000 O 0 0 0 0 0 0 -2.7200 -1.8200 0.0000 O 0 0 0 0 0 0 -3.9500 -0.2200 0.0000 C 0 0 0 0 0 0 -4.5600 0.5600 0.0000 C 0 0 0 0 0 0 -4.1600 1.4900 0.0000 C 0 0 0 0 0 0 -3.1600 1.6200 0.0000 C 0 0 0 0 0 0 -0.9700 0.1300 0.0000 N 0 0 0 0 0 0 0.0300 0.1300 0.0000 C 0 0 0 0 0 0 0.5500 -0.7500 0.0000 C 0 0 0 0 0 0 1.5400 -0.7000 0.0000 C 0 0 0 0 0 0 2.0100 0.1700 0.0000 C 0 0 0 0 0 0 3.0300 0.2000 0.0000 N 0 0 0 0 0 0 3.5300 -0.6500 0.0000 C 0 0 0 0 0 0 4.5600 -0.6300 0.0000 O 0 0 0 0 0 0 3.0700 -1.5100 0.0000 C 0 0 0 0 0 0 1.5000 1.0300 0.0000 C 0 0 0 0 0 0 0.4800 1.0100 0.0000 C 0 0 0 0 0 0 -1.1700 1.8200 0.0000 O 0 0 0 0 0 0 2 1 1 0 1 13 1 0 1 24 2 0 2 3 1 6 2 4 1 0 2 12 1 0 4 5 1 6 4 6 1 0 4 9 1 0 6 7 2 0 6 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 2 0 14 23 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 2 0 19 21 1 0 22 23 2 0 M END > (6685) ST040184 > (6685) C16H20N2O4 > (6685) 304.345886230469 > (6685) > (6685) 84 > (6685) E > (6685) 7 > (6685) MyriaScreenII > (6685) http://myriascreen.com/ > (6685) C([C@H]1[C@@H](C(=O)O)CCCC1)(Nc1ccc(NC(=O)C)cc1)=O > (6685) (1S,2R)-2-{N-[4-(acetylamino)phenyl]carbamoyl}cyclohexanecarboxylic acid > (6685) 6 > (6685) 4 > (6685) 1 > (6685) -3.83275985717773 > (6685) 2.5340359210968 > (6685) 4 > (6685) 3 $$$$ 12131116032D http://www.chemnavigator.com 32 34 0 0 1 0 0 0 0 0999 V2000 1.7600 0.9000 0.0000 S 0 0 0 0 0 0 2.7900 0.9000 0.0000 N 0 0 0 0 0 0 3.3000 0.0200 0.0000 C 0 0 0 0 0 0 4.2800 0.0500 0.0000 C 0 0 0 0 0 0 4.8200 -0.8000 0.0000 C 0 0 0 0 0 0 4.2900 -1.6700 0.0000 C 0 0 0 0 0 0 3.3100 -1.7000 0.0000 C 0 0 0 0 0 0 2.8100 -0.8300 0.0000 C 0 0 0 0 0 0 4.8200 -2.5700 0.0000 O 0 0 0 0 0 0 5.8100 -2.5700 0.0000 C 0 0 0 0 0 0 0.7500 0.8800 0.0000 C 0 0 0 0 0 0 0.2300 0.0000 0.0000 C 0 0 0 0 0 0 -0.7400 0.0200 0.0000 C 0 0 0 0 0 0 -1.2300 0.8800 0.0000 C 0 0 0 0 0 0 -2.2400 0.8800 0.0000 N 0 0 0 0 0 0 -2.8200 1.6800 0.0000 C 0 0 0 0 0 0 -3.8200 1.5800 0.0000 C 0 0 1 0 0 0 -4.4700 1.5200 0.0000 H 0 0 0 0 0 0 -4.2200 0.6400 0.0000 C 0 0 1 0 0 0 -4.4400 0.0300 0.0000 H 0 0 0 0 0 0 -3.6100 -0.1200 0.0000 C 0 0 0 0 0 0 -2.6200 0.0000 0.0000 O 0 0 0 0 0 0 -3.9800 -1.0500 0.0000 O 0 0 0 0 0 0 -5.2100 0.5300 0.0000 C 0 0 0 0 0 0 -5.8100 1.3200 0.0000 C 0 0 0 0 0 0 -5.4200 2.2500 0.0000 C 0 0 0 0 0 0 -4.4200 2.3800 0.0000 C 0 0 0 0 0 0 -2.4200 2.5700 0.0000 O 0 0 0 0 0 0 -0.7300 1.7500 0.0000 C 0 0 0 0 0 0 0.2600 1.7300 0.0000 C 0 0 0 0 0 0 1.7500 1.9000 0.0000 O 0 0 0 0 0 0 1.7800 -0.1000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 31 2 0 1 32 2 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 1 0 11 12 2 0 11 30 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 29 1 0 15 16 1 0 17 16 1 0 16 28 2 0 17 18 1 6 17 19 1 0 17 27 1 0 19 20 1 6 19 21 1 0 19 24 1 0 21 22 2 0 21 23 1 0 24 25 1 0 25 26 1 0 26 27 1 0 29 30 2 0 M END > (6686) ST040186 > (6686) C21H24N2O6S > (6686) 432.497436523438 > (6686) > (6686) 84 > (6686) F > (6686) 7 > (6686) MyriaScreenII > (6686) http://myriascreen.com/ > (6686) S(Nc1ccc(cc1)OC)(c1ccc(NC([C@H]2[C@@H](C(=O)O)CCCC2)=O)cc1)(=O)=O > (6686) (1S,2R)-2-[N-(4-{[(4-methoxyphenyl)amino]sulfonyl}phenyl)carbamoyl]cyclohexane carboxylic acid > (6686) 8 > (6686) 4 > (6686) 1 > (6686) -4.91554546356201 > (6686) 4.35853385925293 > (6686) 6 > (6686) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -1.9800 0.9100 0.0000 N 0 0 0 0 0 0 -2.5000 1.7400 0.0000 C 0 0 0 0 0 0 -2.0300 2.6400 0.0000 O 0 0 0 0 0 0 -3.4900 1.7100 0.0000 C 0 0 0 0 0 0 -3.9700 0.8200 0.0000 C 0 0 0 0 0 0 -4.9700 0.7900 0.0000 C 0 0 0 0 0 0 -5.5000 1.6400 0.0000 C 0 0 0 0 0 0 -5.0200 2.5300 0.0000 C 0 0 0 0 0 0 -4.0300 2.5500 0.0000 C 0 0 0 0 0 0 -0.9800 0.9300 0.0000 C 0 0 0 0 0 0 -0.4800 0.0700 0.0000 N 0 0 0 0 0 0 0.5200 0.0700 0.0000 N 0 0 0 0 0 0 1.0000 -0.8000 0.0000 C 0 0 0 0 0 0 0.4900 -1.6700 0.0000 O 0 0 0 0 0 0 2.0000 -0.8300 0.0000 C 0 0 0 0 0 0 2.4900 -1.7000 0.0000 C 0 0 0 0 0 0 3.4900 -1.7200 0.0000 C 0 0 0 0 0 0 3.9700 -2.6000 0.0000 C 0 0 0 0 0 0 4.9700 -2.6400 0.0000 C 0 0 0 0 0 0 5.5000 -1.7700 0.0000 C 0 0 0 0 0 0 5.0200 -0.9100 0.0000 C 0 0 0 0 0 0 4.0200 -0.8700 0.0000 C 0 0 0 0 0 0 -0.4800 1.8100 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 10 23 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (6687) ST040191 > (6687) C17H17N3O2S > (6687) 327.407012939453 > (6687) > (6687) 84 > (6687) G > (6687) 7 > (6687) MyriaScreenII > (6687) http://myriascreen.com/ > (6687) N(C(=O)c1ccccc1)C(NNC(=O)CCc1ccccc1)=S > (6687) 3-phenyl-N-{[(phenylcarbonylamino)thioxomethyl]amino}propanamide > (6687) 5 > (6687) 4 > (6687) 3 > (6687) -3.5643310546875 > (6687) 1.04574418067932 > (6687) 2 > (6687) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -1.9800 0.9100 0.0000 N 0 0 0 0 0 0 -2.5000 1.7400 0.0000 C 0 0 0 0 0 0 -2.0300 2.6400 0.0000 O 0 0 0 0 0 0 -3.4900 1.7100 0.0000 C 0 0 0 0 0 0 -3.9700 0.8200 0.0000 C 0 0 0 0 0 0 -4.9700 0.7900 0.0000 C 0 0 0 0 0 0 -5.5000 1.6400 0.0000 C 0 0 0 0 0 0 -5.0200 2.5300 0.0000 C 0 0 0 0 0 0 -4.0300 2.5500 0.0000 C 0 0 0 0 0 0 -0.9800 0.9300 0.0000 C 0 0 0 0 0 0 -0.4800 0.0700 0.0000 N 0 0 0 0 0 0 0.5200 0.0700 0.0000 N 0 0 0 0 0 0 1.0000 -0.8000 0.0000 C 0 0 0 0 0 0 0.4900 -1.6700 0.0000 O 0 0 0 0 0 0 2.0000 -0.8300 0.0000 C 0 0 0 0 0 0 2.4900 -1.7000 0.0000 O 0 0 0 0 0 0 3.4900 -1.7200 0.0000 C 0 0 0 0 0 0 3.9700 -2.6000 0.0000 C 0 0 0 0 0 0 4.9700 -2.6400 0.0000 C 0 0 0 0 0 0 5.5000 -1.7700 0.0000 C 0 0 0 0 0 0 5.0200 -0.9100 0.0000 C 0 0 0 0 0 0 4.0200 -0.8700 0.0000 C 0 0 0 0 0 0 -0.4800 1.8100 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 10 23 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (6688) ST040194 > (6688) C16H15N3O3S > (6688) 329.379516601563 > (6688) > (6688) 84 > (6688) H > (6688) 7 > (6688) MyriaScreenII > (6688) http://myriascreen.com/ > (6688) N(C(=O)c1ccccc1)C(NNC(=O)COc1ccccc1)=S > (6688) N-{[(phenylcarbonylamino)thioxomethyl]amino}-2-phenoxyacetamide > (6688) 6 > (6688) 4 > (6688) 3 > (6688) -3.46044325828552 > (6688) 0.88241720199585 > (6688) 3 > (6688) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -2.1800 1.7600 0.0000 C 0 0 0 0 0 0 -1.7000 2.5900 0.0000 C 0 0 0 0 0 0 -2.1900 3.3800 0.0000 C 0 0 0 0 0 0 -1.7500 4.2000 0.0000 C 0 0 0 0 0 0 -0.8300 4.2400 0.0000 C 0 0 0 0 0 0 -0.3300 3.4300 0.0000 C 0 0 0 0 0 0 -0.7600 2.6100 0.0000 C 0 0 0 0 0 0 -0.4000 5.0700 0.0000 Cl 0 0 0 0 0 0 -3.1200 3.3500 0.0000 Cl 0 0 0 0 0 0 -1.6800 0.9500 0.0000 N 0 0 0 0 0 0 0.1500 0.9700 0.0000 C 0 0 0 0 0 0 0.6100 0.1500 0.0000 N 0 0 0 0 0 0 1.6100 0.1500 0.0000 N 0 0 0 0 0 0 2.1300 -0.7000 0.0000 C 0 0 0 0 0 0 1.6300 -1.5700 0.0000 C 0 0 0 0 0 0 0.6200 -1.5900 0.0000 C 0 0 0 0 0 0 0.1500 -2.4700 0.0000 C 0 0 0 0 0 0 0.6800 -3.3300 0.0000 C 0 0 0 0 0 0 1.6600 -3.3100 0.0000 C 0 0 0 0 0 0 2.1400 -2.4300 0.0000 C 0 0 0 0 0 0 0.2200 -4.2200 0.0000 O 0 0 0 0 0 0 0.7600 -5.0700 0.0000 C 0 0 0 0 0 0 3.1200 -0.7000 0.0000 O 0 0 0 0 0 0 0.6100 1.7900 0.0000 S 0 0 0 0 0 0 -3.1000 1.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 25 2 0 2 3 1 0 2 7 2 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 10 11 1 0 11 12 1 0 11 24 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 23 2 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 21 22 1 0 M END > (6689) ST040228 > (6689) C16H13Cl2N3O3S > (6689) 398.26904296875 > (6689) > (6689) 84 > (6689) A > (6689) 8 > (6689) MyriaScreenII > (6689) http://myriascreen.com/ > (6689) C(c1c(cc(cc1)Cl)Cl)(NC(NNC(c1ccc(cc1)OC)=O)=S)=O > (6689) (2,4-dichlorophenyl)-N-({[(4-methoxyphenyl)carbonylamino]amino}thioxomethyl)ca rboxamide > (6689) 6 > (6689) 4 > (6689) 2 > (6689) -3.84759545326233 > (6689) 1.62652480602264 > (6689) 3 > (6689) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -4.0400 -0.1500 0.0000 N 0 0 0 0 0 0 -1.0700 -0.1200 0.0000 C 0 0 0 0 0 0 -0.6500 -0.8500 0.0000 N 0 0 0 0 0 0 0.3400 -0.8500 0.0000 N 0 0 0 0 0 0 0.8300 -1.7200 0.0000 C 0 0 0 0 0 0 0.3100 -2.5800 0.0000 O 0 0 0 0 0 0 1.8300 -1.7500 0.0000 C 0 0 0 0 0 0 2.3100 -2.6100 0.0000 C 0 0 0 0 0 0 3.3100 -2.6400 0.0000 C 0 0 0 0 0 0 3.7900 -3.5100 0.0000 C 0 0 0 0 0 0 4.7900 -3.5500 0.0000 C 0 0 0 0 0 0 5.3200 -2.7000 0.0000 C 0 0 0 0 0 0 4.8300 -1.8200 0.0000 C 0 0 0 0 0 0 3.8500 -1.7800 0.0000 C 0 0 0 0 0 0 -0.6500 0.6300 0.0000 S 0 0 0 0 0 0 -4.4800 0.5700 0.0000 C 0 0 0 0 0 0 -5.3200 0.5700 0.0000 O 0 0 0 0 0 0 -4.0700 1.3200 0.0000 C 0 0 0 0 0 0 -3.2200 1.3300 0.0000 O 0 0 0 0 0 0 -2.8000 2.0700 0.0000 C 0 0 0 0 0 0 -1.9500 2.0800 0.0000 C 0 0 0 0 0 0 -1.5300 2.8200 0.0000 C 0 0 0 0 0 0 -1.9700 3.5500 0.0000 C 0 0 0 0 0 0 -2.8100 3.5400 0.0000 C 0 0 0 0 0 0 -3.2300 2.8100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 2 3 1 0 2 15 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (6690) ST040243 > (6690) C18H19N3O3S > (6690) 357.433288574219 > (6690) > (6690) 84 > (6690) B > (6690) 8 > (6690) MyriaScreenII > (6690) http://myriascreen.com/ > (6690) N(C(NNC(=O)CCc1ccccc1)=S)C(=O)COc1ccccc1 > (6690) 3-phenyl-N-{[(2-phenoxyacetylamino)thioxomethyl]amino}propanamide > (6690) 6 > (6690) 4 > (6690) 5 > (6690) -3.52942204475403 > (6690) 0.517039775848389 > (6690) 3 > (6690) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.8600 -0.7600 0.0000 N 0 0 0 0 0 0 0.8600 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.7500 0.0000 C 0 0 0 0 0 0 2.5900 0.2500 0.0000 C 0 0 0 0 0 0 3.4500 0.7500 0.0000 C 0 0 0 0 0 0 3.4500 1.7500 0.0000 C 0 0 0 0 0 0 2.5900 2.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -2.2600 0.0000 O 0 0 0 0 0 0 -0.8600 -0.7600 0.0000 C 0 0 0 0 0 0 -0.8500 0.2500 0.0000 O 0 0 0 0 0 0 -1.7300 0.7600 0.0000 C 0 0 0 0 0 0 -1.7300 1.7600 0.0000 C 0 0 0 0 0 0 -2.5900 2.2600 0.0000 C 0 0 0 0 0 0 -3.4500 1.7500 0.0000 C 0 0 0 0 0 0 -3.4500 0.7600 0.0000 C 0 0 0 0 0 0 -2.5900 0.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (6691) ST040254 > (6691) C15H15NO2 > (6691) 241.289642333984 > (6691) > (6691) 84 > (6691) C > (6691) 8 > (6691) MyriaScreenII > (6691) http://myriascreen.com/ > (6691) C(NCc1ccccc1)(=O)COc1ccccc1 > (6691) N-benzyl-2-phenoxyacetamide > (6691) 3 > (6691) 4 > (6691) 3 > (6691) -4.00863027572632 > (6691) 3.10095477104187 > (6691) 2 > (6691) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.9900 0.8800 0.0000 C 0 0 0 0 0 0 -0.4900 0.0100 0.0000 N 0 0 0 0 0 0 0.5100 0.0100 0.0000 N 0 0 0 0 0 0 1.0100 -0.8700 0.0000 C 0 0 0 0 0 0 0.5100 -1.7400 0.0000 O 0 0 0 0 0 0 2.0000 -0.8700 0.0000 C 0 0 0 0 0 0 2.5100 0.0100 0.0000 C 0 0 0 0 0 0 3.4900 0.0100 0.0000 C 0 0 0 0 0 0 3.9900 -0.8700 0.0000 C 0 0 0 0 0 0 3.4900 -1.7400 0.0000 C 0 0 0 0 0 0 2.4900 -1.7400 0.0000 C 0 0 0 0 0 0 -2.0000 0.8800 0.0000 C 0 0 0 0 0 0 -2.4900 0.0100 0.0000 C 0 0 0 0 0 0 -3.4800 0.0100 0.0000 C 0 0 0 0 0 0 -3.9900 -0.8700 0.0000 Br 0 0 0 0 0 0 -3.9700 0.8800 0.0000 C 0 0 0 0 0 0 -3.4800 1.7400 0.0000 C 0 0 0 0 0 0 -2.4900 1.7400 0.0000 C 0 0 0 0 0 0 -0.4900 1.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 19 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 12 18 2 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 M END > (6692) ST040270 > (6692) C14H11BrN2O2 > (6692) 319.157623291016 > (6692) > (6692) 84 > (6692) D > (6692) 8 > (6692) MyriaScreenII > (6692) http://myriascreen.com/ > (6692) C(NNC(=O)c1ccccc1)(c1cc(Br)ccc1)=O > (6692) (3-bromophenyl)-N-(phenylcarbonylamino)carboxamide > (6692) 4 > (6692) 4 > (6692) 2 > (6692) -3.80421590805054 > (6692) 2.67927002906799 > (6692) 2 > (6692) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 1.9400 0.4900 0.0000 C 0 0 0 0 0 0 2.9200 0.3200 0.0000 C 0 0 0 0 0 0 3.9300 0.1200 0.0000 N 0 0 0 0 0 0 1.6300 1.4300 0.0000 C 0 0 0 0 0 0 1.3200 2.3600 0.0000 N 0 0 0 0 0 0 1.2600 -0.2700 0.0000 C 0 0 0 0 0 0 0.2800 -0.0800 0.0000 C 0 0 0 0 0 0 -0.3700 -0.8300 0.0000 C 0 0 0 0 0 0 -1.3300 -0.6400 0.0000 C 0 0 0 0 0 0 -1.6700 0.2700 0.0000 C 0 0 0 0 0 0 -2.6700 0.5000 0.0000 O 0 0 0 0 0 0 -2.9600 1.5000 0.0000 C 0 0 0 0 0 0 -2.2400 2.2300 0.0000 O 0 0 0 0 0 0 -3.9300 1.7400 0.0000 C 0 0 0 0 0 0 -0.9800 1.0300 0.0000 C 0 0 0 0 0 0 -0.0500 0.8300 0.0000 C 0 0 0 0 0 0 -2.0000 -1.4000 0.0000 O 0 0 0 0 0 0 -1.6700 -2.3600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 4 1 0 1 6 2 0 2 3 3 0 4 5 3 0 6 7 1 0 7 8 2 0 7 16 1 0 8 9 1 0 9 10 2 0 9 17 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 2 0 12 14 1 0 15 16 2 0 17 18 1 0 M END > (6693) ST040346 > (6693) C13H10N2O3 > (6693) 242.234085083008 > (6693) > (6693) 84 > (6693) E > (6693) 8 > (6693) MyriaScreenII > (6693) http://myriascreen.com/ > (6693) C(/C#N)(C#N)=C\c1cc(OC)c(cc1)OC(=O)C > (6693) 4-(2,2-dicyanovinyl)-2-methoxyphenyl acetate > (6693) 5 > (6693) 4 > (6693) 4 > (6693) -3.38252019882202 > (6693) 1.19574987888336 > (6693) 3 > (6693) 0 $$$$ 12131116032D http://www.chemnavigator.com 32 33 0 0 0 0 0 0 0 0999 V2000 -4.7900 -0.6800 0.0000 C 0 0 0 0 0 0 -3.9600 -0.0900 0.0000 N 0 0 0 0 0 0 -3.0400 -0.4900 0.0000 N 0 0 0 0 0 0 -2.1800 0.0600 0.0000 C 0 0 0 0 0 0 -2.2600 1.0400 0.0000 O 0 0 0 0 0 0 -1.2700 -0.3600 0.0000 C 0 0 0 0 0 0 -0.4700 0.2000 0.0000 C 0 0 0 0 0 0 0.4400 -0.1800 0.0000 C 0 0 0 0 0 0 1.2800 0.3500 0.0000 C 0 0 0 0 0 0 2.2000 -0.0700 0.0000 C 0 0 0 0 0 0 3.0300 0.4900 0.0000 N 0 0 0 0 0 0 3.9200 0.0900 0.0000 N 0 0 0 0 0 0 4.7700 0.6500 0.0000 C 0 0 0 0 0 0 4.7000 1.6600 0.0000 O 0 0 0 0 0 0 5.6800 0.2300 0.0000 C 0 0 0 0 0 0 6.5200 0.7300 0.0000 C 0 0 0 0 0 0 7.4300 0.2800 0.0000 C 0 0 0 0 0 0 8.3000 0.8400 0.0000 C 0 0 0 0 0 0 9.1500 0.4400 0.0000 C 0 0 0 0 0 0 9.2400 -0.5500 0.0000 C 0 0 0 0 0 0 8.4000 -1.1400 0.0000 C 0 0 0 0 0 0 7.4800 -0.7000 0.0000 C 0 0 0 0 0 0 2.3100 -1.0500 0.0000 O 0 0 0 0 0 0 -4.7000 -1.6600 0.0000 O 0 0 0 0 0 0 -5.6900 -0.2300 0.0000 C 0 0 0 0 0 0 -6.5100 -0.7900 0.0000 C 0 0 0 0 0 0 -7.4200 -0.4000 0.0000 C 0 0 0 0 0 0 -7.5000 0.6000 0.0000 C 0 0 0 0 0 0 -8.4600 1.0200 0.0000 C 0 0 0 0 0 0 -9.2400 0.4600 0.0000 C 0 0 0 0 0 0 -9.2000 -0.5300 0.0000 C 0 0 0 0 0 0 -8.2900 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 24 2 0 1 25 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 23 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 32 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 M END > (6694) ST040348 > (6694) C24H30N4O4 > (6694) 438.526763916016 > (6694) > (6694) 84 > (6694) F > (6694) 8 > (6694) MyriaScreenII > (6694) http://myriascreen.com/ > (6694) C(NNC(=O)CCCCC(NNC(=O)CCc1ccccc1)=O)(=O)CCc1ccccc1 > (6694) N-(3-phenylpropanoylamino)-N'-(3-phenylpropanoylamino)hexane-1,6-diamide > (6694) 8 > (6694) 4 > (6694) 11 > (6694) -3.76427245140076 > (6694) 0.226304307579994 > (6694) 4 > (6694) 4 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.5200 -0.2600 0.0000 N 0 0 0 0 0 0 -0.3500 0.2500 0.0000 C 0 0 0 0 0 0 -1.2500 -0.2600 0.0000 C 0 0 0 0 0 0 -2.1000 0.2500 0.0000 C 0 0 0 0 0 0 -2.1000 1.2200 0.0000 C 0 0 0 0 0 0 -2.9700 1.7400 0.0000 O 0 0 0 0 0 0 -1.2500 1.7400 0.0000 O 0 0 0 0 0 0 -2.9700 -0.2600 0.0000 C 0 0 0 0 0 0 -2.9700 -1.2700 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7400 0.0000 C 0 0 0 0 0 0 -1.2500 -1.2700 0.0000 C 0 0 0 0 0 0 -0.3500 1.2700 0.0000 O 0 0 0 0 0 0 1.3800 0.2200 0.0000 C 0 0 0 0 0 0 2.2700 -0.2100 0.0000 N 0 0 0 0 0 0 2.9700 0.5000 0.0000 C 0 0 0 0 0 0 2.4800 1.3800 0.0000 C 0 0 0 0 0 0 1.5100 1.2000 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 1 0 2 12 2 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (6695) ST040356 > (6695) C11H8N2O3S > (6695) 248.26220703125 > (6695) > (6695) 84 > (6695) G > (6695) 8 > (6695) MyriaScreenII > (6695) http://myriascreen.com/ > (6695) N(C(c1c(C(=O)O)cccc1)=O)c1nccs1 > (6695) 2-(N-(1,3-thiazol-2-yl)carbamoyl)benzoic acid > (6695) 5 > (6695) 4 > (6695) 3 > (6695) -3.29063653945923 > (6695) 1.6326812505722 > (6695) 3 > (6695) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 29 0 0 0 0 0 0 0 0999 V2000 -1.2000 -0.1000 0.0000 S 0 0 0 0 0 0 -0.2100 -0.2200 0.0000 N 0 0 0 0 0 0 0.3500 0.6100 0.0000 N 0 0 0 0 0 0 1.3600 0.5400 0.0000 S 0 0 0 0 0 0 2.3400 0.4600 0.0000 C 0 0 0 0 0 0 2.9400 1.2500 0.0000 C 0 0 0 0 0 0 3.9400 1.1700 0.0000 C 0 0 0 0 0 0 4.3400 0.2800 0.0000 C 0 0 0 0 0 0 5.3700 0.1600 0.0000 N 0 0 0 0 0 0 5.7600 -0.7100 0.0000 C 0 0 0 0 0 0 6.7800 -0.8300 0.0000 O 0 0 0 0 0 0 5.2100 -1.5500 0.0000 C 0 0 0 0 0 0 3.7600 -0.5400 0.0000 C 0 0 0 0 0 0 2.7800 -0.4700 0.0000 C 0 0 0 0 0 0 1.2600 -0.4700 0.0000 O 0 0 0 0 0 0 1.4400 1.5500 0.0000 O 0 0 0 0 0 0 -2.2300 -0.0200 0.0000 C 0 0 0 0 0 0 -2.8100 -0.8000 0.0000 C 0 0 0 0 0 0 -3.8000 -0.7200 0.0000 C 0 0 0 0 0 0 -4.2100 0.1400 0.0000 C 0 0 0 0 0 0 -5.2200 0.2700 0.0000 N 0 0 0 0 0 0 -5.7900 -0.5300 0.0000 C 0 0 0 0 0 0 -5.3600 -1.4600 0.0000 O 0 0 0 0 0 0 -6.7800 -0.4500 0.0000 C 0 0 0 0 0 0 -3.6400 1.0000 0.0000 C 0 0 0 0 0 0 -2.6400 0.8600 0.0000 C 0 0 0 0 0 0 -1.3100 -1.1000 0.0000 O 0 0 0 0 0 0 -1.1100 0.8800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 27 2 0 1 28 2 0 2 3 1 0 3 4 1 0 4 5 1 0 4 15 2 0 4 16 2 0 5 6 1 0 5 14 2 0 6 7 2 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 1 0 10 11 2 0 10 12 1 0 13 14 1 0 17 18 1 0 17 26 2 0 18 19 2 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 1 0 22 23 2 0 22 24 1 0 25 26 1 0 M END > (6696) ST040367 > (6696) C16H18N4O6S2 > (6696) 426.474273681641 > (6696) > (6696) 84 > (6696) H > (6696) 8 > (6696) MyriaScreenII > (6696) http://myriascreen.com/ > (6696) S(NNS(c1ccc(NC(=O)C)cc1)(=O)=O)(c1ccc(NC(=O)C)cc1)(=O)=O > (6696) N-{4-[(2-{[4-(acetylamino)phenyl]sulfonyl}hydrazino)sulfonyl]phenyl}acetamide > (6696) 10 > (6696) 4 > (6696) 1 > (6696) -3.05285453796387 > (6696) -1.22069478034973 > (6696) 6 > (6696) 4 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.3100 0.7400 0.0000 C 0 0 0 0 0 0 -2.1800 0.2400 0.0000 C 0 0 0 0 0 0 -3.0500 0.7600 0.0000 C 0 0 0 0 0 0 -3.0500 1.7600 0.0000 C 0 0 0 0 0 0 -3.9100 2.2600 0.0000 O 0 0 0 0 0 0 -2.1800 2.2600 0.0000 O 0 0 0 0 0 0 -3.9100 0.2600 0.0000 C 0 0 0 0 0 0 -3.9000 -0.7300 0.0000 C 0 0 0 0 0 0 -3.0500 -1.2600 0.0000 C 0 0 0 0 0 0 -2.1800 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4500 0.2400 0.0000 N 0 0 0 0 0 0 -0.4500 -0.7600 0.0000 N 0 0 0 0 0 0 0.4200 -1.2600 0.0000 C 0 0 0 0 0 0 1.2900 -0.7600 0.0000 C 0 0 0 0 0 0 1.2900 0.2400 0.0000 C 0 0 0 0 0 0 2.1600 0.7400 0.0000 C 0 0 0 0 0 0 3.0400 0.2400 0.0000 C 0 0 0 0 0 0 3.0400 -0.7600 0.0000 C 0 0 0 0 0 0 2.1600 -1.2600 0.0000 C 0 0 0 0 0 0 3.9100 0.7600 0.0000 Br 0 0 0 0 0 0 0.4200 -2.2600 0.0000 O 0 0 0 0 0 0 -1.3100 1.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 22 2 0 2 3 2 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 21 2 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 M END > (6697) ST040411 > (6697) C15H11BrN2O4 > (6697) 363.167419433594 > (6697) > (6697) 84 > (6697) A > (6697) 9 > (6697) MyriaScreenII > (6697) http://myriascreen.com/ > (6697) C(c1c(C(=O)O)cccc1)(NNC(c1ccc(cc1)Br)=O)=O > (6697) 2-{N-[(4-bromophenyl)carbonylamino]carbamoyl}benzoic acid > (6697) 6 > (6697) 4 > (6697) 4 > (6697) -3.70094442367554 > (6697) 2.39492464065552 > (6697) 4 > (6697) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 2.1700 0.0100 0.0000 C 0 0 0 0 0 0 1.3100 0.5200 0.0000 N 0 0 0 0 0 0 0.4200 0.0100 0.0000 N 0 0 0 0 0 0 -0.4400 0.5200 0.0000 C 0 0 0 0 0 0 -1.3100 -0.0100 0.0000 C 0 0 0 0 0 0 -2.1800 0.4800 0.0000 C 0 0 0 0 0 0 -3.0300 -0.0100 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0200 0.0000 C 0 0 0 0 0 0 -3.9200 -1.5100 0.0000 N 0 0 0 0 0 0 -4.7500 -0.9700 0.0000 C 0 0 0 0 0 0 -4.7500 0.0200 0.0000 O 0 0 0 0 0 0 -5.6300 -1.4800 0.0000 C 0 0 0 0 0 0 -6.4800 -0.9700 0.0000 C 0 0 0 0 0 0 -2.1800 -1.5100 0.0000 C 0 0 0 0 0 0 -1.3100 -1.0200 0.0000 C 0 0 0 0 0 0 -0.4500 1.5100 0.0000 O 0 0 0 0 0 0 3.0300 0.5200 0.0000 N 0 0 0 0 0 0 3.8800 0.0100 0.0000 C 0 0 0 0 0 0 3.8800 -0.9800 0.0000 C 0 0 0 0 0 0 4.7300 -1.4900 0.0000 C 0 0 0 0 0 0 5.5900 -0.9800 0.0000 C 0 0 0 0 0 0 6.4800 -1.5100 0.0000 F 0 0 0 0 0 0 5.6200 0.0100 0.0000 C 0 0 0 0 0 0 4.7600 0.5200 0.0000 C 0 0 0 0 0 0 2.1700 -0.9800 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 25 2 0 2 3 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 2 0 5 15 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 14 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 14 15 2 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 M END > (6698) ST040415 > (6698) C17H17FN4O2S > (6698) 360.412139892578 > (6698) > (6698) 84 > (6698) B > (6698) 9 > (6698) MyriaScreenII > (6698) http://myriascreen.com/ > (6698) C(NNC(c1ccc(NC(=O)CC)cc1)=O)(Nc1ccc(cc1)F)=S > (6698) N-{4-[N-({[(4-fluorophenyl)amino]thioxomethyl}amino)carbamoyl]phenyl}propanami de > (6698) 6 > (6698) 4 > (6698) 2 > (6698) -3.71839833259583 > (6698) 1.69125819206238 > (6698) 2 > (6698) 4 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.5200 0.0000 C 0 0 0 0 0 0 0.8700 0.0200 0.0000 N 0 0 0 0 0 0 1.7400 0.5200 0.0000 C 0 0 0 0 0 0 2.6100 0.0200 0.0000 C 0 0 0 0 0 0 2.6100 -0.9700 0.0000 C 0 0 0 0 0 0 3.4600 -1.4800 0.0000 C 0 0 0 0 0 0 4.3400 -0.9700 0.0000 C 0 0 0 0 0 0 4.3400 0.0400 0.0000 C 0 0 0 0 0 0 3.4700 0.5200 0.0000 C 0 0 0 0 0 0 0.0000 1.5100 0.0000 O 0 0 0 0 0 0 -0.8600 0.0200 0.0000 C 0 0 0 0 0 0 -1.7300 0.4900 0.0000 C 0 0 0 0 0 0 -2.6000 -0.0100 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4700 -1.5100 0.0000 C 0 0 0 0 0 0 -4.3400 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3400 -0.0100 0.0000 C 0 0 0 0 0 0 -3.4700 0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (6699) ST040434 > (6699) C16H17NO > (6699) 239.317123413086 > (6699) > (6699) 84 > (6699) C > (6699) 9 > (6699) MyriaScreenII > (6699) http://myriascreen.com/ > (6699) C(NCc1ccccc1)(=O)CCc1ccccc1 > (6699) 3-phenyl-N-benzylpropanamide > (6699) 2 > (6699) 4 > (6699) 3 > (6699) -4.07957220077515 > (6699) 3.14945769309998 > (6699) 1 > (6699) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.7700 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 N 0 0 0 0 0 0 0.0200 2.2400 0.0000 N 0 0 0 0 0 0 0.8900 2.7400 0.0000 C 0 0 0 0 0 0 1.7600 2.2000 0.0000 O 0 0 0 0 0 0 0.9400 3.7300 0.0000 C 0 0 0 0 0 0 1.8100 4.2100 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.0200 -0.7500 0.0000 C 0 0 0 0 0 0 0.8500 -0.2500 0.0000 C 0 0 0 0 0 0 1.7100 -0.7500 0.0000 C 0 0 0 0 0 0 1.7000 -1.7700 0.0000 C 0 0 0 0 0 0 0.8300 -2.2500 0.0000 C 0 0 0 0 0 0 -0.0200 -1.7400 0.0000 C 0 0 0 0 0 0 -1.7500 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4700 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4700 -1.7700 0.0000 C 0 0 0 0 0 0 -2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 -1.7500 -1.7400 0.0000 C 0 0 0 0 0 0 -1.7400 1.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 21 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 1 0 8 15 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (6700) ST040447 > (6700) C17H18N2O2 > (6700) 282.342193603516 > (6700) > (6700) 84 > (6700) D > (6700) 9 > (6700) MyriaScreenII > (6700) http://myriascreen.com/ > (6700) C(NNC(=O)CC)(C(c1ccccc1)c1ccccc1)=O > (6700) N-(2,2-diphenylacetylamino)propanamide > (6700) 4 > (6700) 4 > (6700) 3 > (6700) -3.63414311408997 > (6700) 1.59526038169861 > (6700) 2 > (6700) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -2.6200 -0.5200 0.0000 C 0 0 0 0 0 0 -2.6200 0.4800 0.0000 C 0 0 0 0 0 0 -1.7500 0.9800 0.0000 N 0 0 0 0 0 0 -0.8700 0.4800 0.0000 N 0 0 0 0 0 0 0.0000 0.9800 0.0000 C 0 0 0 0 0 0 0.0000 1.9700 0.0000 O 0 0 0 0 0 0 0.8500 0.4800 0.0000 C 0 0 0 0 0 0 1.7300 0.9800 0.0000 C 0 0 0 0 0 0 2.5800 0.4800 0.0000 C 0 0 0 0 0 0 3.4500 0.9800 0.0000 C 0 0 0 0 0 0 3.4500 1.9700 0.0000 C 0 0 0 0 0 0 2.5800 2.4800 0.0000 C 0 0 0 0 0 0 1.7300 1.9700 0.0000 C 0 0 0 0 0 0 4.3500 2.5100 0.0000 O 0 0 0 0 0 0 4.3500 3.5100 0.0000 C 0 0 0 0 0 0 -3.4600 0.9800 0.0000 O 0 0 0 0 0 0 -3.4900 -1.0200 0.0000 C 0 0 0 0 0 0 -3.4900 -2.0200 0.0000 C 0 0 0 0 0 0 -2.6200 -2.5200 0.0000 C 0 0 0 0 0 0 -1.7500 -2.0200 0.0000 C 0 0 0 0 0 0 -1.7500 -1.0200 0.0000 C 0 0 0 0 0 0 -2.6200 -3.5100 0.0000 Cl 0 0 0 0 0 0 -4.3500 -0.5300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 21 1 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 17 18 1 0 17 23 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (6701) ST040453 > (6701) C16H14Cl2N2O3 > (6701) 353.204254150391 > (6701) > (6701) 84 > (6701) E > (6701) 9 > (6701) MyriaScreenII > (6701) http://myriascreen.com/ > (6701) c1(C(NNC(=O)Cc2ccc(cc2)OC)=O)c(cc(cc1)Cl)Cl > (6701) N-[(2,4-dichlorophenyl)carbonylamino]-2-(4-methoxyphenyl)acetamide > (6701) 5 > (6701) 4 > (6701) 3 > (6701) -4.00063419342041 > (6701) 2.46720027923584 > (6701) 3 > (6701) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.4900 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -3.4500 0.4900 0.0000 C 0 0 0 0 0 0 -4.3200 0.0000 0.0000 C 0 0 0 0 0 0 -4.3200 -1.0100 0.0000 C 0 0 0 0 0 0 -3.4500 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0100 0.0000 C 0 0 0 0 0 0 -5.2200 -1.5000 0.0000 Cl 0 0 0 0 0 0 -1.7300 1.5000 0.0000 O 0 0 0 0 0 0 -0.8600 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 1.7400 0.4900 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.4900 0.0000 C 0 0 0 0 0 0 4.3500 0.0000 0.0000 C 0 0 0 0 0 0 5.2200 0.4900 0.0000 O 0 0 0 0 0 0 4.3500 -1.0100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 M END > (6702) ST040508 > (6702) C13H16ClNO3 > (6702) 269.727691650391 > (6702) > (6702) 84 > (6702) F > (6702) 9 > (6702) MyriaScreenII > (6702) http://myriascreen.com/ > (6702) C(c1ccc(cc1)Cl)(=O)NCCCCCC(=O)O > (6702) 6-[(4-chlorophenyl)carbonylamino]hexanoic acid > (6702) 4 > (6702) 4 > (6702) 7 > (6702) -3.86405968666077 > (6702) 3.02789378166199 > (6702) 3 > (6702) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 0.4500 -0.2800 0.0000 C 0 0 0 0 0 0 1.3200 0.2500 0.0000 C 0 0 0 0 0 0 2.1800 -0.2500 0.0000 C 0 0 0 0 0 0 2.1800 -1.2600 0.0000 C 0 0 0 0 0 0 3.0400 -1.7400 0.0000 O 0 0 0 0 0 0 1.3000 -1.7400 0.0000 O 0 0 0 0 0 0 3.0400 0.2500 0.0000 C 0 0 0 0 0 0 3.0400 1.2500 0.0000 C 0 0 0 0 0 0 2.1800 1.7400 0.0000 C 0 0 0 0 0 0 1.3200 1.2300 0.0000 C 0 0 0 0 0 0 -0.4100 0.2200 0.0000 O 0 0 0 0 0 0 -1.2800 -0.2800 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7800 0.0000 C 0 0 0 0 0 0 -3.0400 -1.2800 0.0000 C 0 0 0 0 0 0 -1.7900 0.6100 0.0000 C 0 0 0 0 0 0 -0.7900 -1.1500 0.0000 C 0 0 0 0 0 0 0.4500 -1.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 17 2 0 2 3 2 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 15 1 0 12 16 1 0 13 14 3 0 M END > (6703) ST040518 > (6703) C13H12O4 > (6703) 232.235885620117 > (6703) > (6703) 84 > (6703) G > (6703) 9 > (6703) MyriaScreenII > (6703) http://myriascreen.com/ > (6703) C(c1c(C(=O)O)cccc1)(OC(C#C)(C)C)=O > (6703) 2-[(1,1-dimethylprop-2-ynyl)oxycarbonyl]benzoic acid > (6703) 4 > (6703) 4 > (6703) 5 > (6703) -3.84080958366394 > (6703) 3.36824488639832 > (6703) 4 > (6703) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.2700 0.3400 0.0000 S 0 0 0 0 0 0 -1.2600 0.3800 0.0000 C 0 0 0 0 0 0 -0.7700 -0.4600 0.0000 C 0 0 0 0 0 0 0.2300 -0.4700 0.0000 C 0 0 0 0 0 0 0.7300 0.4100 0.0000 C 0 0 0 0 0 0 1.7300 0.4100 0.0000 N 0 0 0 0 0 0 2.2100 -0.4600 0.0000 C 0 0 0 0 0 0 3.2000 -0.5100 0.0000 C 0 0 0 0 0 0 3.8700 0.2700 0.0000 O 0 0 0 0 0 0 4.8000 -0.1200 0.0000 C 0 0 0 0 0 0 4.6900 -1.1400 0.0000 C 0 0 0 0 0 0 3.7200 -1.3400 0.0000 C 0 0 0 0 0 0 1.6800 -1.3100 0.0000 O 0 0 0 0 0 0 0.2100 1.2500 0.0000 C 0 0 0 0 0 0 -0.7700 1.2500 0.0000 C 0 0 0 0 0 0 -3.2900 0.3400 0.0000 N 0 0 0 0 0 0 -3.8000 -0.5300 0.0000 C 0 0 0 0 0 0 -3.2800 -1.3700 0.0000 C 0 0 0 0 0 0 -3.8000 1.2000 0.0000 C 0 0 0 0 0 0 -4.8000 1.1800 0.0000 C 0 0 0 0 0 0 -2.2700 -0.6300 0.0000 O 0 0 0 0 0 0 -2.3000 1.3700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 21 2 0 1 22 2 0 2 3 1 0 2 15 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 14 2 0 6 7 1 0 7 8 1 0 7 13 2 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 2 0 11 12 1 0 14 15 1 0 16 17 1 0 16 19 1 0 17 18 1 0 19 20 1 0 M END > (6704) ST040614 > (6704) C15H18N2O4S > (6704) 322.385009765625 > (6704) > (6704) 84 > (6704) H > (6704) 9 > (6704) MyriaScreenII > (6704) http://myriascreen.com/ > (6704) S(c1ccc(NC(c2occc2)=O)cc1)(N(CC)CC)(=O)=O > (6704) N-{4-[(diethylamino)sulfonyl]phenyl}-2-furylcarboxamide > (6704) 6 > (6704) 4 > (6704) 3 > (6704) -3.88448238372803 > (6704) 1.82467210292816 > (6704) 4 > (6704) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -3.2900 -0.3300 0.0000 S 0 0 0 0 0 0 -2.3000 -0.4700 0.0000 C 0 0 0 0 0 0 -1.9200 -1.3900 0.0000 C 0 0 0 0 0 0 -0.9300 -1.5300 0.0000 C 0 0 0 0 0 0 -0.2900 -0.7500 0.0000 C 0 0 0 0 0 0 0.7000 -0.8600 0.0000 N 0 0 0 0 0 0 1.2900 -0.0500 0.0000 C 0 0 0 0 0 0 0.9200 0.8600 0.0000 O 0 0 0 0 0 0 2.3100 -0.1900 0.0000 C 0 0 0 0 0 0 2.9200 0.5800 0.0000 O 0 0 0 0 0 0 3.9100 0.4400 0.0000 C 0 0 0 0 0 0 4.5300 1.2400 0.0000 C 0 0 0 0 0 0 5.5200 1.1200 0.0000 C 0 0 0 0 0 0 5.8900 0.1700 0.0000 C 0 0 0 0 0 0 5.2800 -0.5900 0.0000 C 0 0 0 0 0 0 4.2900 -0.4500 0.0000 C 0 0 0 0 0 0 -0.6900 0.1900 0.0000 C 0 0 0 0 0 0 -1.6800 0.3200 0.0000 C 0 0 0 0 0 0 -4.2800 -0.1900 0.0000 N 0 0 0 0 0 0 -4.9000 -0.9700 0.0000 C 0 0 0 0 0 0 -5.8900 -0.8200 0.0000 C 0 0 0 0 0 0 -4.6700 0.7400 0.0000 C 0 0 0 0 0 0 -4.0500 1.5300 0.0000 C 0 0 0 0 0 0 -3.4300 -1.3200 0.0000 O 0 0 0 0 0 0 -3.1500 0.6600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 24 2 0 1 25 2 0 2 3 1 0 2 18 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 17 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 1 0 19 20 1 0 19 22 1 0 20 21 1 0 22 23 1 0 M END > (6705) ST040616 > (6705) C18H22N2O4S > (6705) 362.449768066406 > (6705) > (6705) 84 > (6705) A > (6705) 10 > (6705) MyriaScreenII > (6705) http://myriascreen.com/ > (6705) S(c1ccc(NC(=O)COc2ccccc2)cc1)(N(CC)CC)(=O)=O > (6705) N-{4-[(diethylamino)sulfonyl]phenyl}-2-phenoxyacetamide > (6705) 6 > (6705) 4 > (6705) 4 > (6705) -4.45742559432983 > (6705) 2.90075898170471 > (6705) 4 > (6705) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 19 0 0 0 0 0 0 0 0999 V2000 0.3700 -0.3000 0.0000 C 0 0 0 0 0 0 -0.5300 0.2200 0.0000 C 0 0 0 0 0 0 -1.4400 -0.3000 0.0000 N 0 0 0 0 0 0 -2.3300 0.2400 0.0000 C 0 0 0 0 0 0 -2.2800 1.2800 0.0000 C 0 0 0 0 0 0 -3.1500 1.8500 0.0000 C 0 0 0 0 0 0 -3.9500 1.2200 0.0000 C 0 0 0 0 0 0 -1.5900 1.8600 0.0000 C 0 0 0 0 0 0 -3.2100 -0.2500 0.0000 C 0 0 0 0 0 0 -3.2800 -1.0500 0.0000 O 0 0 0 0 0 0 -0.5200 1.2600 0.0000 O 0 0 0 0 0 0 1.2700 0.2200 0.0000 N 0 0 0 0 0 0 2.1800 -0.3000 0.0000 C 0 0 0 0 0 0 3.0700 0.2400 0.0000 C 0 0 0 0 0 0 3.9500 -0.2800 0.0000 C 0 0 0 0 0 0 3.9100 -1.1300 0.0000 C 0 0 0 0 0 0 3.1100 1.1600 0.0000 C 0 0 0 0 0 0 2.1500 -1.3400 0.0000 C 0 0 0 0 0 0 1.2700 -1.8600 0.0000 O 0 0 0 0 0 0 0.3700 -1.3400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 20 2 0 2 3 1 0 2 11 2 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 1 0 6 7 1 0 9 10 1 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 14 17 1 0 15 16 1 0 18 19 1 0 M END > (6706) ST040665 > (6706) C14H28N2O4 > (6706) 288.387390136719 > (6706) > (6706) 84 > (6706) B > (6706) 10 > (6706) MyriaScreenII > (6706) http://myriascreen.com/ > (6706) C(C(NC(C(CC)C)CO)=O)(NC(C(CC)C)CO)=O > (6706) N-[2-hydroxy-1-(methylpropyl)ethyl]-N'-[2-hydroxy-1-(methylpropyl)ethyl]ethane -1,2-diamide > (6706) 6 > (6706) 4 > (6706) 11 > (6706) -3.34327125549316 > (6706) 1.20621454715729 > (6706) 4 > (6706) 4 $$$$ 12131116032D http://www.chemnavigator.com 34 35 0 0 0 0 0 0 0 0999 V2000 -5.0600 0.4200 0.0000 C 0 0 0 0 0 0 -4.1300 0.7900 0.0000 N 0 0 0 0 0 0 -3.3400 0.2000 0.0000 N 0 0 0 0 0 0 -2.4200 0.5700 0.0000 C 0 0 0 0 0 0 -2.3000 1.5600 0.0000 O 0 0 0 0 0 0 -1.6400 -0.0300 0.0000 C 0 0 0 0 0 0 -0.7300 0.3500 0.0000 C 0 0 0 0 0 0 0.0600 -0.2600 0.0000 C 0 0 0 0 0 0 0.9700 0.1200 0.0000 C 0 0 0 0 0 0 1.7600 -0.4900 0.0000 C 0 0 0 0 0 0 2.6700 -0.1200 0.0000 N 0 0 0 0 0 0 3.5000 -0.7300 0.0000 N 0 0 0 0 0 0 4.4100 -0.3500 0.0000 C 0 0 0 0 0 0 4.5200 0.6500 0.0000 O 0 0 0 0 0 0 5.1800 -0.9000 0.0000 C 0 0 0 0 0 0 6.0900 -0.5700 0.0000 C 0 0 0 0 0 0 6.9000 -1.1500 0.0000 C 0 0 0 0 0 0 7.8100 -0.7600 0.0000 C 0 0 0 0 0 0 7.9700 0.1800 0.0000 C 0 0 0 0 0 0 7.1500 0.7900 0.0000 C 0 0 0 0 0 0 6.2300 0.4200 0.0000 C 0 0 0 0 0 0 8.8900 0.5700 0.0000 O 0 0 0 0 0 0 9.7200 -0.0500 0.0000 C 0 0 0 0 0 0 1.6200 -1.4800 0.0000 O 0 0 0 0 0 0 -5.2000 -0.5900 0.0000 O 0 0 0 0 0 0 -5.8700 1.0300 0.0000 C 0 0 0 0 0 0 -6.8400 0.6700 0.0000 C 0 0 0 0 0 0 -7.6300 1.2600 0.0000 C 0 0 0 0 0 0 -8.5600 0.8800 0.0000 C 0 0 0 0 0 0 -8.6800 -0.1300 0.0000 C 0 0 0 0 0 0 -7.9000 -0.7300 0.0000 C 0 0 0 0 0 0 -6.9700 -0.3700 0.0000 C 0 0 0 0 0 0 -9.6200 -0.5500 0.0000 O 0 0 0 0 0 0 -9.7200 -1.5600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 25 2 0 1 26 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 24 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 26 27 1 0 27 28 2 0 27 32 1 0 28 29 1 0 29 30 2 0 30 31 1 0 30 33 1 0 31 32 2 0 33 34 1 0 M END > (6707) ST040674 > (6707) C24H30N4O6 > (6707) 470.525573730469 > (6707) > (6707) 84 > (6707) C > (6707) 10 > (6707) MyriaScreenII > (6707) http://myriascreen.com/ > (6707) C(NNC(=O)CCCCC(NNC(=O)Cc1ccc(cc1)OC)=O)(=O)Cc1ccc(cc1)OC > (6707) N-[2-(4-methoxyphenyl)acetylamino]-N'-[2-(4-methoxyphenyl)acetylamino]hexane-1 ,6-diamide > (6707) 10 > (6707) 4 > (6707) 9 > (6707) -3.57379078865051 > (6707) -0.610252857208252 > (6707) 6 > (6707) 4 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -1.7200 0.0000 0.0000 C 0 0 0 0 0 0 -2.5800 0.5000 0.0000 C 0 0 0 0 0 0 -2.5800 1.4900 0.0000 C 0 0 0 0 0 0 -1.7200 2.0000 0.0000 C 0 0 0 0 0 0 -1.7200 3.0000 0.0000 O 0 0 0 0 0 0 -0.8600 1.4900 0.0000 O 0 0 0 0 0 0 -3.4500 2.0000 0.0000 C 0 0 0 0 0 0 -4.3300 1.4900 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -3.4500 0.0000 0.0000 C 0 0 0 0 0 0 -1.7200 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8600 -1.5000 0.0000 N 0 0 0 0 0 0 0.0300 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0.8800 -1.4900 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 2.5900 -1.4900 0.0000 C 0 0 0 0 0 0 2.5900 -2.4900 0.0000 C 0 0 0 0 0 0 3.4500 -3.0000 0.0000 C 0 0 0 0 0 0 4.3300 -2.5100 0.0000 C 0 0 0 0 0 0 4.3300 -1.4900 0.0000 C 0 0 0 0 0 0 3.4500 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8500 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 23 2 0 2 3 2 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (6708) ST040679 > (6708) C16H14N2O5 > (6708) 314.297637939453 > (6708) > (6708) 84 > (6708) D > (6708) 10 > (6708) MyriaScreenII > (6708) http://myriascreen.com/ > (6708) C(c1c(C(=O)O)cccc1)(NNC(=O)COc1ccccc1)=O > (6708) 2-[N-(2-phenoxyacetylamino)carbamoyl]benzoic acid > (6708) 7 > (6708) 4 > (6708) 6 > (6708) -3.46813011169434 > (6708) 1.58153998851776 > (6708) 5 > (6708) 3 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 3.7800 0.7900 0.0000 S 0 0 0 0 0 0 4.7600 0.7900 0.0000 N 0 0 0 0 0 0 5.2700 -0.0800 0.0000 C 0 0 0 0 0 0 6.2600 -0.0800 0.0000 C 0 0 0 0 0 0 6.7700 0.7900 0.0000 C 0 0 0 0 0 0 6.2600 1.6500 0.0000 C 0 0 0 0 0 0 5.2600 1.6500 0.0000 C 0 0 0 0 0 0 2.7400 0.7900 0.0000 C 0 0 0 0 0 0 2.2600 -0.0700 0.0000 C 0 0 0 0 0 0 1.2600 -0.0700 0.0000 C 0 0 0 0 0 0 0.7600 0.7900 0.0000 C 0 0 0 0 0 0 -0.2400 0.7900 0.0000 N 0 0 0 0 0 0 -0.7400 -0.0700 0.0000 C 0 0 0 0 0 0 -0.2100 -0.9300 0.0000 O 0 0 0 0 0 0 -1.7400 -0.0800 0.0000 C 0 0 0 0 0 0 -2.2600 -0.9200 0.0000 O 0 0 0 0 0 0 -3.2800 -0.9100 0.0000 C 0 0 0 0 0 0 -3.7400 -0.0700 0.0000 C 0 0 0 0 0 0 -4.7700 -0.0400 0.0000 C 0 0 0 0 0 0 -5.2700 -0.9100 0.0000 C 0 0 0 0 0 0 -4.7700 -1.8000 0.0000 C 0 0 0 0 0 0 -3.7700 -1.8000 0.0000 C 0 0 0 0 0 0 -6.2700 -0.9300 0.0000 C 0 0 0 0 0 0 -6.7700 -0.0400 0.0000 C 0 0 0 0 0 0 -6.2700 0.7800 0.0000 C 0 0 0 0 0 0 -5.2500 0.7800 0.0000 C 0 0 0 0 0 0 -3.2400 0.7900 0.0000 Br 0 0 0 0 0 0 1.2600 1.6800 0.0000 C 0 0 0 0 0 0 2.2400 1.6800 0.0000 C 0 0 0 0 0 0 3.7800 -0.2000 0.0000 O 0 0 0 0 0 0 3.7800 1.8000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 30 2 0 1 31 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 8 29 2 0 9 10 2 0 10 11 1 0 11 12 1 0 11 28 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 18 27 1 0 19 20 1 0 19 26 1 0 20 21 2 0 20 23 1 0 21 22 1 0 23 24 2 0 24 25 1 0 25 26 2 0 28 29 1 0 M END > (6709) ST040696 > (6709) C23H23BrN2O4S > (6709) 503.416687011719 > (6709) > (6709) 84 > (6709) E > (6709) 10 > (6709) MyriaScreenII > (6709) http://myriascreen.com/ > (6709) S(N1CCCCC1)(c1ccc(NC(=O)COc2c(c3ccccc3cc2)Br)cc1)(=O)=O > (6709) 2-(1-bromo(2-naphthyloxy))-N-[4-(piperidylsulfonyl)phenyl]acetamide > (6709) 6 > (6709) 3 > (6709) 3 > (6709) -5.59499788284302 > (6709) 5.11359977722168 > (6709) 4 > (6709) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.4700 0.0100 0.0000 N 0 0 0 0 0 0 0.5300 0.0100 0.0000 C 0 0 0 0 0 0 1.0200 0.8800 0.0000 O 0 0 0 0 0 0 1.0500 -0.8500 0.0000 C 0 0 0 0 0 0 0.5600 -1.7000 0.0000 C 0 0 0 0 0 0 1.0600 -2.5700 0.0000 C 0 0 0 0 0 0 2.0400 -2.5500 0.0000 C 0 0 0 0 0 0 2.5400 -1.6800 0.0000 C 0 0 0 0 0 0 2.0400 -0.8500 0.0000 C 0 0 0 0 0 0 -1.0300 0.8500 0.0000 C 0 0 0 0 0 0 -1.9900 0.8000 0.0000 C 0 0 0 0 0 0 -2.4800 -0.0600 0.0000 C 0 0 0 0 0 0 -1.9600 -0.8900 0.0000 C 0 0 0 0 0 0 -0.9500 -0.8900 0.0000 C 0 0 0 0 0 0 -2.5400 1.6400 0.0000 C 0 0 0 0 0 0 -2.0500 2.5700 0.0000 C 0 0 0 0 0 0 -1.0400 2.5700 0.0000 C 0 0 0 0 0 0 -0.5200 1.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 14 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 10 18 2 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (6710) ST040708 > (6710) C16H15NO > (6710) 237.301239013672 > (6710) > (6710) 84 > (6710) F > (6710) 10 > (6710) MyriaScreenII > (6710) http://myriascreen.com/ > (6710) N1(C(=O)c2ccccc2)c2c(cccc2)CCC1 > (6710) phenyl 1,2,3,4-tetrahydroquinolyl ketone > (6710) 2 > (6710) 4 > (6710) 0 > (6710) -4.37818813323975 > (6710) 3.9828028678894 > (6710) 1 > (6710) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 3.0200 -0.3600 0.0000 S 0 0 0 0 0 0 2.5200 0.5000 0.0000 N 0 0 0 0 0 0 1.5200 0.5000 0.0000 N 0 0 0 0 0 0 1.0200 1.3500 0.0000 C 0 0 0 0 0 0 1.5000 2.2200 0.0000 O 0 0 0 0 0 0 0.0100 1.3200 0.0000 C 0 0 0 0 0 0 -0.4900 2.1800 0.0000 C 0 0 0 0 0 0 -1.4900 2.1400 0.0000 C 0 0 0 0 0 0 -2.0200 2.9700 0.0000 N 0 0 0 0 0 0 -3.0100 2.9400 0.0000 C 0 0 0 0 0 0 -3.4800 2.0700 0.0000 C 0 0 0 0 0 0 -4.4800 2.0300 0.0000 C 0 0 0 0 0 0 -5.0200 2.9000 0.0000 C 0 0 0 0 0 0 -4.5500 3.7700 0.0000 C 0 0 0 0 0 0 -3.5500 3.8200 0.0000 C 0 0 0 0 0 0 -1.9800 1.2500 0.0000 O 0 0 0 0 0 0 3.5200 -1.2300 0.0000 C 0 0 0 0 0 0 4.5200 -1.2400 0.0000 C 0 0 0 0 0 0 5.0200 -2.1000 0.0000 C 0 0 0 0 0 0 4.5100 -2.9500 0.0000 C 0 0 0 0 0 0 3.5200 -2.9600 0.0000 C 0 0 0 0 0 0 3.0200 -2.1000 0.0000 C 0 0 0 0 0 0 5.0200 -3.8200 0.0000 Cl 0 0 0 0 0 0 3.9000 0.1300 0.0000 O 0 0 0 0 0 0 2.1500 -0.8600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 24 2 0 1 25 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 M END > (6711) ST040712 > (6711) C16H16ClN3O4S > (6711) 381.839569091797 > (6711) > (6711) 84 > (6711) G > (6711) 10 > (6711) MyriaScreenII > (6711) http://myriascreen.com/ > (6711) S(NNC(=O)CCC(Nc1ccccc1)=O)(c1ccc(cc1)Cl)(=O)=O > (6711) N-{[(4-chlorophenyl)sulfonyl]amino}-N'-phenylbutane-1,4-diamide > (6711) 7 > (6711) 4 > (6711) 4 > (6711) -3.58507442474365 > (6711) 0.973678052425385 > (6711) 4 > (6711) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -0.2300 0.8800 0.0000 C 0 0 0 0 0 0 0.2500 0.0100 0.0000 N 0 0 0 0 0 0 1.2500 0.0000 0.0000 N 0 0 0 0 0 0 1.7500 -0.8800 0.0000 C 0 0 0 0 0 0 1.2500 -1.7600 0.0000 O 0 0 0 0 0 0 2.7400 -0.8800 0.0000 C 0 0 0 0 0 0 3.2300 -1.7300 0.0000 C 0 0 0 0 0 0 4.2200 -1.7300 0.0000 C 0 0 0 0 0 0 4.7500 -0.8400 0.0000 O 0 0 0 0 0 0 4.6300 -2.6100 0.0000 O 0 0 0 0 0 0 0.2500 1.7400 0.0000 O 0 0 0 0 0 0 -1.2500 0.8800 0.0000 C 0 0 0 0 0 0 -1.7300 1.7400 0.0000 C 0 0 0 0 0 0 -2.7500 1.7400 0.0000 C 0 0 0 0 0 0 -3.2400 2.6100 0.0000 C 0 0 0 0 0 0 -4.2300 2.6100 0.0000 C 0 0 0 0 0 0 -4.7500 1.7400 0.0000 C 0 0 0 0 0 0 -4.2500 0.8800 0.0000 C 0 0 0 0 0 0 -3.2400 0.8800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (6712) ST040721 > (6712) C13H16N2O4 > (6712) 264.281127929688 > (6712) > (6712) 84 > (6712) H > (6712) 10 > (6712) MyriaScreenII > (6712) http://myriascreen.com/ > (6712) C(NNC(=O)CCC(=O)O)(=O)CCc1ccccc1 > (6712) 3-[N-(3-phenylpropanoylamino)carbamoyl]propanoic acid > (6712) 6 > (6712) 4 > (6712) 7 > (6712) -2.62717318534851 > (6712) -0.668155908584595 > (6712) 4 > (6712) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -0.8200 0.8700 0.0000 C 0 0 0 0 0 0 -0.2600 -0.0800 0.0000 C 0 0 0 0 0 0 -0.7900 -0.9700 0.0000 C 0 0 0 0 0 0 -1.8500 -0.9700 0.0000 C 0 0 0 0 0 0 -2.3900 -1.8500 0.0000 C 0 0 0 0 0 0 -1.8500 -2.8100 0.0000 C 0 0 0 0 0 0 -0.7900 -2.8100 0.0000 C 0 0 0 0 0 0 -0.2600 -1.8900 0.0000 C 0 0 0 0 0 0 0.2800 -1.8700 0.0000 O 0 0 0 0 0 0 -2.8800 -3.0300 0.0000 C 0 0 0 0 0 0 -1.6000 -3.8100 0.0000 C 0 0 0 0 0 0 -2.1800 -0.4600 0.0000 O 0 0 0 0 0 0 0.8000 -0.0800 0.0000 C 0 0 0 0 0 0 1.3200 -0.9700 0.0000 C 0 0 0 0 0 0 0.9300 -1.4500 0.0000 Cl 0 0 0 0 0 0 2.3900 -0.9700 0.0000 C 0 0 0 0 0 0 2.9100 -0.0800 0.0000 C 0 0 0 0 0 0 2.3900 0.8700 0.0000 C 0 0 0 0 0 0 1.3200 0.8700 0.0000 C 0 0 0 0 0 0 -1.8800 0.8700 0.0000 C 0 0 0 0 0 0 -2.4100 1.7900 0.0000 C 0 0 0 0 0 0 -1.8800 2.7100 0.0000 C 0 0 0 0 0 0 -0.8200 2.7100 0.0000 C 0 0 0 0 0 0 -0.3000 1.7900 0.0000 C 0 0 0 0 0 0 0.7700 1.7900 0.0000 O 0 0 0 0 0 0 -1.9000 3.8100 0.0000 C 0 0 0 0 0 0 -2.9100 2.9300 0.0000 C 0 0 0 0 0 0 -2.3200 0.3800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 20 2 0 1 24 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 1 0 6 10 1 0 6 11 1 0 7 8 1 0 8 9 2 0 13 14 2 0 13 19 1 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 1 0 20 28 1 0 21 22 1 0 22 23 1 0 22 26 1 0 22 27 1 0 23 24 1 0 24 25 2 0 M END > (6713) ST040752 > (6713) C23H27ClO4 > (6713) 402.917694091797 > (6713) > (6713) 84 > (6713) A > (6713) 11 > (6713) MyriaScreenII > (6713) http://myriascreen.com/ > (6713) C1(C(C2C(CC(CC2=O)(C)C)=O)c2c(Cl)cccc2)=C(CC(CC1=O)(C)C)O > (6713) 2-[(2-chlorophenyl)(6-hydroxy-4,4-dimethyl-2-oxocyclohex-1(6)-enyl)methyl]-5,5 -dimethylcyclohexane-1,3-dione > (6713) 4 > (6713) 4 > (6713) 4 > (6713) -5.27206134796143 > (6713) 4.82940244674683 > (6713) 4 > (6713) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -2.9700 0.2300 0.0000 C 0 0 0 0 0 0 -2.6300 -0.7000 0.0000 N 0 0 0 0 0 0 -1.6500 -0.9000 0.0000 N 0 0 0 0 0 0 -0.9700 -0.1500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7900 0.0000 O 0 0 0 0 0 0 0.0100 -0.3400 0.0000 C 0 0 0 0 0 0 0.6500 0.3500 0.0000 O 0 0 0 0 0 0 1.6600 0.1500 0.0000 C 0 0 0 0 0 0 2.3300 0.9200 0.0000 C 0 0 0 0 0 0 3.3300 0.7300 0.0000 C 0 0 0 0 0 0 3.6500 -0.2400 0.0000 C 0 0 0 0 0 0 2.9700 -0.9700 0.0000 C 0 0 0 0 0 0 1.9800 -0.7600 0.0000 C 0 0 0 0 0 0 4.6300 -0.4500 0.0000 C 0 0 0 0 0 0 -2.2800 0.9700 0.0000 O 0 0 0 0 0 0 -3.9500 0.4300 0.0000 O 0 0 0 0 0 0 -4.6300 -0.2900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 16 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 1 0 M END > (6714) ST040754 > (6714) C11H14N2O4 > (6714) 238.243240356445 > (6714) > (6714) 84 > (6714) B > (6714) 11 > (6714) MyriaScreenII > (6714) http://myriascreen.com/ > (6714) C(NNC(=O)COc1ccc(cc1)C)(=O)OC > (6714) N-(methoxycarbonylamino)-2-(4-methylphenoxy)acetamide > (6714) 6 > (6714) 4 > (6714) 4 > (6714) -3.00315070152283 > (6714) 0.739224493503571 > (6714) 4 > (6714) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 0.3400 -1.0000 0.0000 C 0 0 0 0 0 0 1.3100 -0.7000 0.0000 C 0 0 0 0 0 0 1.5500 0.2700 0.0000 C 0 0 0 0 0 0 0.8200 0.9700 0.0000 C 0 0 0 0 0 0 1.1000 1.9600 0.0000 O 0 0 0 0 0 0 -0.1300 0.7100 0.0000 O 0 0 0 0 0 0 2.5100 0.5400 0.0000 C 0 0 0 0 0 0 3.2400 -0.1400 0.0000 C 0 0 0 0 0 0 2.9900 -1.1100 0.0000 C 0 0 0 0 0 0 2.0300 -1.3900 0.0000 C 0 0 0 0 0 0 -0.3400 -0.2900 0.0000 N 0 0 0 0 0 0 -1.3100 -0.5800 0.0000 N 0 0 0 0 0 0 -2.0200 0.1000 0.0000 C 0 0 0 0 0 0 -1.7900 1.0700 0.0000 O 0 0 0 0 0 0 -3.0000 -0.1900 0.0000 O 0 0 0 0 0 0 -3.2400 -1.1500 0.0000 C 0 0 0 0 0 0 0.1300 -1.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 17 2 0 2 3 2 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 M END > (6715) ST040766 > (6715) C10H10N2O5 > (6715) 238.19987487793 > (6715) > (6715) 84 > (6715) C > (6715) 11 > (6715) MyriaScreenII > (6715) http://myriascreen.com/ > (6715) C(c1c(C(=O)O)cccc1)(NNC(=O)OC)=O > (6715) 2-[N-(methoxycarbonylamino)carbamoyl]benzoic acid > (6715) 7 > (6715) 4 > (6715) 5 > (6715) -2.58602261543274 > (6715) 7.32994303107262E-02 > (6715) 5 > (6715) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 23 0 0 0 0 0 0 0 0999 V2000 0.4400 0.7700 0.0000 C 0 0 0 0 0 0 1.3200 0.2900 0.0000 N 0 0 0 0 0 0 1.3300 -0.7000 0.0000 N 0 0 0 0 0 0 2.2000 -1.2000 0.0000 C 0 0 0 0 0 0 2.2100 -2.2000 0.0000 O 0 0 0 0 0 0 3.0800 -0.6800 0.0000 C 0 0 0 0 0 0 3.0600 0.3000 0.0000 C 0 0 0 0 0 0 3.9300 0.8100 0.0000 C 0 0 0 0 0 0 3.9200 1.8000 0.0000 O 0 0 0 0 0 0 4.7900 0.3300 0.0000 O 0 0 0 0 0 0 0.4400 1.7600 0.0000 O 0 0 0 0 0 0 -0.3900 0.2600 0.0000 C 0 0 0 0 0 0 -0.3900 -0.7300 0.0000 C 0 0 0 0 0 0 -1.2500 -1.2400 0.0000 C 0 0 0 0 0 0 -2.1400 -0.7400 0.0000 N 0 0 0 0 0 0 -2.1500 0.2800 0.0000 C 0 0 0 0 0 0 -3.0500 0.7600 0.0000 C 0 0 0 0 0 0 -3.9200 0.2500 0.0000 C 0 0 0 0 0 0 -4.7800 0.7400 0.0000 C 0 0 0 0 0 0 -4.7900 1.7400 0.0000 C 0 0 0 0 0 0 -3.9400 2.2400 0.0000 C 0 0 0 0 0 0 -3.0500 1.7500 0.0000 C 0 0 0 0 0 0 -1.2500 -2.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 23 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (6716) ST040804 > (6716) C15H19N3O5 > (6716) 321.333068847656 > (6716) > (6716) 84 > (6716) D > (6716) 11 > (6716) MyriaScreenII > (6716) http://myriascreen.com/ > (6716) C(NNC(=O)CCC(=O)O)(=O)CCC(NCc1ccccc1)=O > (6716) 3-(N-{3-[N-benzylcarbamoyl]propanoylamino}carbamoyl)propanoic acid > (6716) 8 > (6716) 4 > (6716) 9 > (6716) -2.27927494049072 > (6716) -2.45762085914612 > (6716) 5 > (6716) 4 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.6300 0.4400 0.0000 C 0 0 0 0 0 0 -0.3800 0.4000 0.0000 C 0 0 0 0 0 0 -0.9000 -0.4600 0.0000 C 0 0 0 0 0 0 -1.9000 -0.4500 0.0000 C 0 0 0 0 0 0 -2.3900 0.4400 0.0000 C 0 0 0 0 0 0 -1.8800 1.3000 0.0000 C 0 0 0 0 0 0 -0.9000 1.2700 0.0000 C 0 0 0 0 0 0 -3.4000 0.4400 0.0000 O 0 0 0 0 0 0 -3.8800 1.2900 0.0000 C 0 0 0 0 0 0 -2.4000 -1.3000 0.0000 Br 0 0 0 0 0 0 1.1400 1.2900 0.0000 N 0 0 0 0 0 0 2.1400 1.2900 0.0000 C 0 0 0 0 0 0 2.6500 0.4100 0.0000 C 0 0 0 0 0 0 3.6500 0.3300 0.0000 O 0 0 0 0 0 0 3.8800 -0.6500 0.0000 C 0 0 0 0 0 0 3.0000 -1.1500 0.0000 C 0 0 0 0 0 0 2.2700 -0.4900 0.0000 C 0 0 0 0 0 0 1.1400 -0.4300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 18 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (6717) ST040811 > (6717) C13H16BrNO3 > (6717) 314.178985595703 > (6717) > (6717) 84 > (6717) E > (6717) 11 > (6717) MyriaScreenII > (6717) http://myriascreen.com/ > (6717) C(c1cc(Br)c(cc1)OC)(NCC1OCCC1)=O > (6717) (3-bromo-4-methoxyphenyl)-N-(oxolan-2-ylmethyl)carboxamide > (6717) 4 > (6717) 4 > (6717) 4 > (6717) -3.87410545349121 > (6717) 2.56423258781433 > (6717) 3 > (6717) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 -2.1600 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 1.4900 0.0000 O 0 0 0 0 0 0 -3.0700 0.0800 0.0000 C 0 0 0 0 0 0 -3.9000 0.6300 0.0000 O 0 0 0 0 0 0 -4.8200 0.1900 0.0000 C 0 0 0 0 0 0 -5.6700 0.7200 0.0000 C 0 0 0 0 0 0 -5.6400 1.7600 0.0000 C 0 0 0 0 0 0 -6.5400 0.2800 0.0000 C 0 0 0 0 0 0 -6.6000 -0.7100 0.0000 C 0 0 0 0 0 0 -5.7800 -1.2700 0.0000 C 0 0 0 0 0 0 -4.8900 -0.7900 0.0000 C 0 0 0 0 0 0 -1.3000 -0.0700 0.0000 N 0 0 0 0 0 0 -0.4000 0.3200 0.0000 C 0 0 0 0 0 0 0.4000 -0.2300 0.0000 C 0 0 0 0 0 0 1.3100 0.1700 0.0000 N 0 0 0 0 0 0 2.1400 -0.4000 0.0000 C 0 0 0 0 0 0 2.0400 -1.4000 0.0000 O 0 0 0 0 0 0 3.0500 0.0000 0.0000 C 0 0 0 0 0 0 3.8600 -0.5500 0.0000 O 0 0 0 0 0 0 4.7800 -0.1300 0.0000 C 0 0 0 0 0 0 5.6000 -0.7100 0.0000 C 0 0 0 0 0 0 5.5200 -1.7600 0.0000 C 0 0 0 0 0 0 6.5100 -0.2900 0.0000 C 0 0 0 0 0 0 6.6000 0.6900 0.0000 C 0 0 0 0 0 0 5.7700 1.2700 0.0000 C 0 0 0 0 0 0 4.8700 0.8600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 12 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 11 2 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 26 2 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 M END > (6718) ST040824 > (6718) C20H24N2O4 > (6718) 356.421630859375 > (6718) > (6718) 84 > (6718) F > (6718) 11 > (6718) MyriaScreenII > (6718) http://myriascreen.com/ > (6718) C(=O)(COc1c(C)cccc1)NCCNC(=O)COc1c(C)cccc1 > (6718) 2-(2-methylphenoxy)-N-{2-[2-(2-methylphenoxy)acetylamino]ethyl}acetamide > (6718) 6 > (6718) 4 > (6718) 9 > (6718) -4.54670810699463 > (6718) 3.36467170715332 > (6718) 4 > (6718) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -2.5700 0.5300 0.0000 N 0 0 0 0 0 0 -3.4400 0.0400 0.0000 C 0 0 0 0 0 0 -4.3100 0.5400 0.0000 C 0 0 0 0 0 0 -5.1900 0.0800 0.0000 C 0 0 0 0 0 0 -5.1900 -0.9300 0.0000 C 0 0 0 0 0 0 -4.3500 -1.4300 0.0000 C 0 0 0 0 0 0 -3.4700 -0.9500 0.0000 C 0 0 0 0 0 0 -6.0800 -1.4100 0.0000 C 0 0 0 0 0 0 -4.3100 1.5700 0.0000 C 0 0 0 0 0 0 -1.7200 0.0200 0.0000 C 0 0 0 0 0 0 -1.7200 -0.9700 0.0000 O 0 0 0 0 0 0 -0.8500 0.5000 0.0000 C 0 0 0 0 0 0 0.0200 -0.0100 0.0000 C 0 0 0 0 0 0 0.8900 0.4800 0.0000 C 0 0 0 0 0 0 1.7400 -0.0300 0.0000 C 0 0 0 0 0 0 2.6300 0.4800 0.0000 N 0 0 0 0 0 0 3.5100 -0.0400 0.0000 C 0 0 0 0 0 0 4.3800 0.4500 0.0000 C 0 0 0 0 0 0 5.2500 -0.0500 0.0000 C 0 0 0 0 0 0 5.2100 -1.0400 0.0000 C 0 0 0 0 0 0 4.3400 -1.5200 0.0000 C 0 0 0 0 0 0 3.4900 -1.0400 0.0000 C 0 0 0 0 0 0 6.0800 -1.5700 0.0000 C 0 0 0 0 0 0 4.4000 1.4600 0.0000 C 0 0 0 0 0 0 1.7400 -1.0100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 9 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 25 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 24 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (6719) ST040839 > (6719) C21H26N2O2 > (6719) 338.44970703125 > (6719) > (6719) 84 > (6719) G > (6719) 11 > (6719) MyriaScreenII > (6719) http://myriascreen.com/ > (6719) N(c1c(cc(cc1)C)C)C(=O)CCCC(Nc1c(cc(cc1)C)C)=O > (6719) N-(2,4-dimethylphenyl)-N'-(2,4-dimethylphenyl)pentane-1,5-diamide > (6719) 4 > (6719) 4 > (6719) 4 > (6719) -5.04113388061523 > (6719) 5.18757438659668 > (6719) 2 > (6719) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 -0.9700 -1.9500 0.0000 C 0 0 0 0 0 0 -0.8000 -2.9200 0.0000 O 0 0 0 0 0 0 -0.1800 -1.3000 0.0000 N 0 0 0 0 0 0 -0.3500 -0.3100 0.0000 C 0 0 0 0 0 0 0.4100 0.3200 0.0000 C 0 0 0 0 0 0 0.2400 1.2900 0.0000 N 0 0 0 0 0 0 1.0000 1.9300 0.0000 C 0 0 0 0 0 0 0.8400 2.9200 0.0000 O 0 0 0 0 0 0 1.9400 1.5900 0.0000 C 0 0 0 0 0 0 2.1100 0.6000 0.0000 O 0 0 0 0 0 0 3.0500 0.2600 0.0000 C 0 0 0 0 0 0 3.8200 0.9000 0.0000 C 0 0 0 0 0 0 4.7400 0.5400 0.0000 C 0 0 0 0 0 0 4.9300 -0.4300 0.0000 C 0 0 0 0 0 0 4.1500 -1.0700 0.0000 C 0 0 0 0 0 0 3.2200 -0.7300 0.0000 C 0 0 0 0 0 0 5.8900 -0.7700 0.0000 C 0 0 0 0 0 0 -1.9100 -1.5900 0.0000 C 0 0 0 0 0 0 -2.0700 -0.6000 0.0000 O 0 0 0 0 0 0 -3.0600 -0.2300 0.0000 C 0 0 0 0 0 0 -3.2200 0.7400 0.0000 C 0 0 0 0 0 0 -4.1600 1.0900 0.0000 C 0 0 0 0 0 0 -4.9400 0.4600 0.0000 C 0 0 0 0 0 0 -4.7500 -0.5300 0.0000 C 0 0 0 0 0 0 -3.8200 -0.8600 0.0000 C 0 0 0 0 0 0 -5.8900 0.7800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 18 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 18 19 1 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 23 26 1 0 24 25 1 0 M END > (6720) ST040840 > (6720) C20H24N2O4 > (6720) 356.421630859375 > (6720) > (6720) 84 > (6720) H > (6720) 11 > (6720) MyriaScreenII > (6720) http://myriascreen.com/ > (6720) C(=O)(NCCNC(=O)COc1ccc(cc1)C)COc1ccc(cc1)C > (6720) 2-(4-methylphenoxy)-N-{2-[2-(4-methylphenoxy)acetylamino]ethyl}acetamide > (6720) 6 > (6720) 4 > (6720) 7 > (6720) -4.5078125 > (6720) 3.23059844970703 > (6720) 4 > (6720) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.6000 0.0000 C 0 0 0 0 0 0 -1.2500 -0.3500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.8200 0.0000 N 0 0 0 0 0 0 0.3900 -0.3500 0.0000 C 0 0 0 0 0 0 0.3900 0.6000 0.0000 N 0 0 0 0 0 0 0.8700 1.4200 0.0000 C 0 0 0 0 0 0 1.8200 1.4200 0.0000 C 0 0 0 0 0 0 2.2900 0.6000 0.0000 C 0 0 0 0 0 0 3.2400 0.6000 0.0000 C 0 0 0 0 0 0 3.7100 1.4200 0.0000 C 0 0 0 0 0 0 3.2400 2.2400 0.0000 C 0 0 0 0 0 0 2.2900 2.2400 0.0000 C 0 0 0 0 0 0 1.2200 -0.8200 0.0000 N 0 0 0 0 0 0 2.0400 -0.3500 0.0000 C 0 0 0 0 0 0 2.8600 -0.8200 0.0000 C 0 0 0 0 0 0 2.0400 -2.2400 0.0000 C 0 0 0 0 0 0 1.2200 -1.7700 0.0000 C 0 0 0 0 0 0 -2.0700 -0.8200 0.0000 N 0 0 0 0 0 0 -2.8900 -0.3500 0.0000 C 0 0 0 0 0 0 -2.8900 0.6000 0.0000 N 0 0 0 0 0 0 -2.0700 1.0800 0.0000 C 0 0 0 0 0 0 -2.0700 2.0200 0.0000 O 0 0 0 0 0 0 -3.7100 -0.8200 0.0000 O 0 0 0 0 0 0 -2.0700 -1.7700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 13 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 18 24 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 M END > (6721) R138673 > (6721) C17H19N5O2 > (6721) 325.370361328125 > (6721) > (6721) 85 > (6721) A > (6721) 2 > (6721) MyriaScreenII > (6721) http://myriascreen.com/ > (6721) c12c(nc(n2Cc2ccccc2)N2CCCC2)n(c([nH]c1=O)=O)C > (6721) 3-methyl-7-benzyl-8-pyrrolidinyl-1,3,7-trihydropurine-2,6-dione > (6721) 7 > (6721) 4 > (6721) 1 > (6721) -4.14783239364624 > (6721) 2.18925642967224 > (6721) 2 > (6721) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.5400 0.3700 0.0000 C 0 0 0 0 0 0 -0.5400 -0.5900 0.0000 C 0 0 0 0 0 0 0.2900 -1.0700 0.0000 N 0 0 0 0 0 0 1.1200 -0.5900 0.0000 C 0 0 0 0 0 0 1.1200 0.3700 0.0000 N 0 0 0 0 0 0 1.6000 1.2000 0.0000 C 0 0 0 0 0 0 2.5600 1.2000 0.0000 C 0 0 0 0 0 0 3.0400 2.0300 0.0000 C 0 0 0 0 0 0 1.9500 -1.0700 0.0000 N 0 0 0 0 0 0 2.7800 -0.5900 0.0000 C 0 0 0 0 0 0 -1.3800 -1.0700 0.0000 N 0 0 0 0 0 0 -2.2100 -0.5900 0.0000 C 0 0 0 0 0 0 -2.2100 0.3700 0.0000 N 0 0 0 0 0 0 -1.3800 0.8500 0.0000 C 0 0 0 0 0 0 -1.3800 1.8100 0.0000 O 0 0 0 0 0 0 -3.0400 -1.0700 0.0000 O 0 0 0 0 0 0 -1.3800 -2.0300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 2 0 9 10 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 M END > (6722) R139181 > (6722) C10H13N5O2 > (6722) 235.245727539063 > (6722) > (6722) 85 > (6722) B > (6722) 2 > (6722) MyriaScreenII > (6722) http://myriascreen.com/ > (6722) c12c(nc(n2CC=C)NC)n(c([nH]c1=O)=O)C > (6722) 3-methyl-8-(methylamino)-7-prop-2-enyl-1,3,7-trihydropurine-2,6-dione > (6722) 7 > (6722) 4 > (6722) 2 > (6722) -2.7991669178009 > (6722) -0.377858430147171 > (6722) 2 > (6722) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.0500 0.0000 C 0 0 0 0 0 0 -1.2600 -1.0200 0.0000 C 0 0 0 0 0 0 -0.4200 -1.5000 0.0000 N 0 0 0 0 0 0 0.4200 -1.0200 0.0000 C 0 0 0 0 0 0 0.4200 -0.0500 0.0000 N 0 0 0 0 0 0 0.9000 0.7900 0.0000 C 0 0 0 0 0 0 1.8700 0.7900 0.0000 C 0 0 0 0 0 0 2.3600 1.6300 0.0000 C 0 0 0 0 0 0 3.3300 1.6300 0.0000 C 0 0 0 0 0 0 1.8700 2.4700 0.0000 C 0 0 0 0 0 0 1.2600 -1.5000 0.0000 N 0 0 0 0 0 0 2.1000 -1.0200 0.0000 C 0 0 0 0 0 0 2.9400 -1.5000 0.0000 C 0 0 0 0 0 0 3.7800 -1.0200 0.0000 C 0 0 0 0 0 0 -2.1000 -1.5000 0.0000 N 0 0 0 0 0 0 -2.9400 -1.0200 0.0000 C 0 0 0 0 0 0 -2.9400 -0.0500 0.0000 N 0 0 0 0 0 0 -2.1000 0.4400 0.0000 C 0 0 0 0 0 0 -2.1000 1.4100 0.0000 O 0 0 0 0 0 0 -3.7800 0.4400 0.0000 C 0 0 0 0 0 0 -3.7800 -1.5000 0.0000 O 0 0 0 0 0 0 -2.1000 -2.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 15 22 1 0 16 17 1 0 16 21 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (6723) R139297 > (6723) C15H25N5O2 > (6723) 307.39599609375 > (6723) > (6723) 85 > (6723) C > (6723) 2 > (6723) MyriaScreenII > (6723) http://myriascreen.com/ > (6723) c12c(nc(n2CCC(C)C)NCCC)n(c(n(c1=O)C)=O)C > (6723) 1,3-dimethyl-7-(3-methylbutyl)-8-(propylamino)-1,3,7-trihydropurine-2,6-dione > (6723) 7 > (6723) 4 > (6723) 5 > (6723) -4.1402473449707 > (6723) 2.41764235496521 > (6723) 2 > (6723) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -1.7700 1.3500 0.0000 C 0 0 0 0 0 0 -1.7700 0.3800 0.0000 C 0 0 0 0 0 0 -0.9300 -0.1100 0.0000 N 0 0 0 0 0 0 -0.0800 0.3800 0.0000 C 0 0 0 0 0 0 -0.0800 1.3500 0.0000 N 0 0 0 0 0 0 0.4100 2.2000 0.0000 C 0 0 0 0 0 0 1.3800 2.2000 0.0000 C 0 0 0 0 0 0 1.8700 1.3500 0.0000 C 0 0 0 0 0 0 2.8500 1.3500 0.0000 C 0 0 0 0 0 0 3.3400 2.2000 0.0000 C 0 0 0 0 0 0 2.8500 3.0400 0.0000 C 0 0 0 0 0 0 1.8700 3.0400 0.0000 C 0 0 0 0 0 0 4.3100 2.2000 0.0000 F 0 0 0 0 0 0 0.7600 -0.1100 0.0000 N 0 0 0 0 0 0 0.7600 -1.0900 0.0000 C 0 0 0 0 0 0 -0.0800 -1.5800 0.0000 C 0 0 0 0 0 0 -0.0800 -2.5600 0.0000 C 0 0 0 0 0 0 0.7600 -3.0400 0.0000 C 0 0 0 0 0 0 1.6100 -2.5600 0.0000 C 0 0 0 0 0 0 1.6100 -1.5800 0.0000 C 0 0 0 0 0 0 -2.6200 -0.1100 0.0000 N 0 0 0 0 0 0 -3.4700 0.3800 0.0000 C 0 0 0 0 0 0 -3.4700 1.3500 0.0000 N 0 0 0 0 0 0 -2.6200 1.8400 0.0000 C 0 0 0 0 0 0 -2.6200 2.8200 0.0000 O 0 0 0 0 0 0 -4.3100 1.8400 0.0000 C 0 0 0 0 0 0 -4.3100 -0.1100 0.0000 O 0 0 0 0 0 0 -2.6200 -1.0900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 21 28 1 0 22 23 1 0 22 27 2 0 23 24 1 0 23 26 1 0 24 25 2 0 M END > (6724) R139815 > (6724) C20H24FN5O2 > (6724) 385.441467285156 > (6724) > (6724) 85 > (6724) D > (6724) 2 > (6724) MyriaScreenII > (6724) http://myriascreen.com/ > (6724) c12c(nc(n2Cc2ccc(cc2)F)NC2CCCCC2)n(c(n(c1=O)C)=O)C > (6724) 8-(cyclohexylamino)-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-1,3,7-trihydropuri ne-2,6-dione > (6724) 7 > (6724) 4 > (6724) 2 > (6724) -4.87350940704346 > (6724) 3.80510783195496 > (6724) 2 > (6724) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.3700 0.0000 C 0 0 0 0 0 0 -1.2600 -0.6000 0.0000 C 0 0 0 0 0 0 -0.4200 -1.0800 0.0000 N 0 0 0 0 0 0 0.4200 -0.6000 0.0000 C 0 0 0 0 0 0 0.4200 0.3700 0.0000 N 0 0 0 0 0 0 0.9000 1.2100 0.0000 C 0 0 0 0 0 0 1.8700 1.2100 0.0000 C 0 0 0 0 0 0 2.3500 2.0500 0.0000 C 0 0 0 0 0 0 1.2600 -1.0800 0.0000 S 0 0 0 0 0 0 1.2600 -2.0500 0.0000 C 0 0 0 0 0 0 2.1000 -2.5300 0.0000 C 0 0 0 0 0 0 2.9300 -2.0500 0.0000 O 0 0 0 0 0 0 2.1000 -3.5000 0.0000 C 0 0 0 0 0 0 0.4200 -2.5300 0.0000 C 0 0 0 0 0 0 -2.1000 -1.0800 0.0000 N 0 0 0 0 0 0 -2.9300 -0.6000 0.0000 C 0 0 0 0 0 0 -2.9300 0.3700 0.0000 N 0 0 0 0 0 0 -2.1000 0.8600 0.0000 C 0 0 0 0 0 0 -2.1000 1.8200 0.0000 O 0 0 0 0 0 0 -3.7700 -1.0800 0.0000 O 0 0 0 0 0 0 -2.1000 -2.0500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 2 0 11 13 1 0 15 16 1 0 15 21 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 M END > (6725) R139823 > (6725) C13H16N4O3S > (6725) 308.361206054688 > (6725) > (6725) 85 > (6725) E > (6725) 2 > (6725) MyriaScreenII > (6725) http://myriascreen.com/ > (6725) c12c(nc(n2CC=C)SC(C(=O)C)C)n(c([nH]c1=O)=O)C > (6725) 3-methyl-8-(1-methyl-2-oxopropylthio)-7-prop-2-enyl-1,3,7-trihydropurine-2,6-d ione > (6725) 7 > (6725) 4 > (6725) 5 > (6725) -3.53915476799011 > (6725) 0.751337289810181 > (6725) 3 > (6725) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.0300 -0.0500 0.0000 C 0 0 0 0 0 0 -1.0300 -1.0200 0.0000 C 0 0 0 0 0 0 -0.1900 -1.5000 0.0000 N 0 0 0 0 0 0 0.6400 -1.0200 0.0000 C 0 0 0 0 0 0 0.6400 -0.0500 0.0000 N 0 0 0 0 0 0 1.1300 0.7900 0.0000 C 0 0 0 0 0 0 2.1000 0.7900 0.0000 C 0 0 0 0 0 0 2.5800 1.6300 0.0000 C 0 0 0 0 0 0 3.5500 1.6300 0.0000 C 0 0 0 0 0 0 2.1000 2.4700 0.0000 C 0 0 0 0 0 0 1.4800 -1.5000 0.0000 N 0 0 0 0 0 0 2.3200 -1.0200 0.0000 C 0 0 0 0 0 0 3.1600 -1.5000 0.0000 C 0 0 0 0 0 0 -1.8700 -1.5000 0.0000 N 0 0 0 0 0 0 -2.7100 -1.0200 0.0000 C 0 0 0 0 0 0 -2.7100 -0.0500 0.0000 N 0 0 0 0 0 0 -1.8700 0.4400 0.0000 C 0 0 0 0 0 0 -1.8700 1.4000 0.0000 O 0 0 0 0 0 0 -3.5500 0.4400 0.0000 C 0 0 0 0 0 0 -3.5500 -1.5000 0.0000 O 0 0 0 0 0 0 -1.8700 -2.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 12 13 1 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (6726) R140554 > (6726) C14H23N5O2 > (6726) 293.369110107422 > (6726) > (6726) 85 > (6726) F > (6726) 2 > (6726) MyriaScreenII > (6726) http://myriascreen.com/ > (6726) c12c(nc(n2CCC(C)C)NCC)n(c(n(c1=O)C)=O)C > (6726) 8-(ethylamino)-1,3-dimethyl-7-(3-methylbutyl)-1,3,7-trihydropurine-2,6-dione > (6726) 7 > (6726) 4 > (6726) 4 > (6726) -3.9092698097229 > (6726) 1.92058897018433 > (6726) 2 > (6726) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -1.2800 0.3700 0.0000 C 0 0 0 0 0 0 -1.2800 -0.6000 0.0000 C 0 0 0 0 0 0 -0.4400 -1.0800 0.0000 N 0 0 0 0 0 0 0.4000 -0.6000 0.0000 C 0 0 0 0 0 0 0.4000 0.3700 0.0000 N 0 0 0 0 0 0 0.8900 1.2100 0.0000 C 0 0 0 0 0 0 1.8600 1.2100 0.0000 C 0 0 0 0 0 0 2.3400 2.0500 0.0000 C 0 0 0 0 0 0 3.3100 2.0500 0.0000 C 0 0 0 0 0 0 3.8000 1.2100 0.0000 C 0 0 0 0 0 0 1.2400 -1.0800 0.0000 S 0 0 0 0 0 0 1.2400 -2.0500 0.0000 C 0 0 0 0 0 0 2.0800 -2.5400 0.0000 C 0 0 0 0 0 0 2.0800 -3.5100 0.0000 C 0 0 0 0 0 0 2.9200 -2.0500 0.0000 O 0 0 0 0 0 0 0.4000 -2.5400 0.0000 C 0 0 0 0 0 0 -2.1200 -1.0800 0.0000 N 0 0 0 0 0 0 -2.9600 -0.6000 0.0000 C 0 0 0 0 0 0 -2.9600 0.3700 0.0000 N 0 0 0 0 0 0 -2.1200 0.8600 0.0000 C 0 0 0 0 0 0 -2.1200 1.8300 0.0000 O 0 0 0 0 0 0 -3.8000 -1.0800 0.0000 O 0 0 0 0 0 0 -2.1200 -2.0500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 13 15 2 0 17 18 1 0 17 23 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 M END > (6727) R141623 > (6727) C15H22N4O3S > (6727) 338.430847167969 > (6727) > (6727) 85 > (6727) G > (6727) 2 > (6727) MyriaScreenII > (6727) http://myriascreen.com/ > (6727) c12c(nc(n2CCCCC)SC(C(C)=O)C)n(c([nH]c1=O)=O)C > (6727) 3-methyl-8-(1-methyl-2-oxopropylthio)-7-pentyl-1,3,7-trihydropurine-2,6-dione > (6727) 7 > (6727) 4 > (6727) 7 > (6727) -4.07603120803833 > (6727) 1.9573427438736 > (6727) 3 > (6727) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 -2.4900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.4900 -1.2000 0.0000 C 0 0 0 0 0 0 -1.6600 -1.6800 0.0000 N 0 0 0 0 0 0 -0.8300 -1.2000 0.0000 C 0 0 0 0 0 0 -0.8300 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -1.2000 0.0000 C 0 0 0 0 0 0 0.0000 -1.6800 0.0000 C 0 0 0 0 0 0 0.0000 -2.6300 0.0000 C 0 0 0 0 0 0 0.8300 -3.1100 0.0000 N 0 0 0 0 0 0 1.6600 -1.6800 0.0000 C 0 0 0 0 0 0 1.6600 0.2400 0.0000 C 0 0 0 0 0 0 2.4900 -0.2400 0.0000 C 0 0 0 0 0 0 3.3200 0.2400 0.0000 C 0 0 0 0 0 0 4.1500 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.2000 0.0000 N 0 0 0 0 0 0 -0.8300 1.6800 0.0000 C 0 0 0 0 0 0 -0.8300 2.6300 0.0000 N 0 0 0 0 0 0 0.8300 2.6300 0.0000 C 0 0 0 0 0 0 0.8300 1.6800 0.0000 C 0 0 0 0 0 0 1.6600 1.2000 0.0000 C 0 0 0 0 0 0 2.4900 1.6800 0.0000 C 0 0 0 0 0 0 2.4900 2.6300 0.0000 C 0 0 0 0 0 0 1.6600 3.1100 0.0000 C 0 0 0 0 0 0 -3.3200 -1.6800 0.0000 C 0 0 0 0 0 0 -4.1500 -1.2000 0.0000 C 0 0 0 0 0 0 -4.1500 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3200 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 29 1 0 2 3 1 0 2 26 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 17 1 0 7 8 1 0 7 13 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 17 21 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (6728) R141720 > (6728) C24H21N5 > (6728) 379.464447021484 > (6728) > (6728) 85 > (6728) H > (6728) 2 > (6728) MyriaScreenII > (6728) http://myriascreen.com/ > (6728) c12c(nc3n2c(c(c(c3C#N)C)CCCC)n2cnc3c2cccc3)cccc1 > (6728) 4-benzimidazolyl-3-butyl-2-methyl-5-hydropyridino[1,2-a]benzimidazolecarbonitr ile > (6728) 5 > (6728) 3 > (6728) 3 > (6728) -5.99145364761353 > (6728) 6.55004549026489 > (6728) 0 > (6728) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.6400 0.6000 0.0000 C 0 0 0 0 0 0 -1.6400 -0.3500 0.0000 C 0 0 0 0 0 0 -0.8200 -0.8200 0.0000 N 0 0 0 0 0 0 0.0000 -0.3500 0.0000 C 0 0 0 0 0 0 0.0000 0.6000 0.0000 N 0 0 0 0 0 0 0.4700 1.4200 0.0000 C 0 0 0 0 0 0 1.4200 1.4200 0.0000 C 0 0 0 0 0 0 1.8900 2.2300 0.0000 C 0 0 0 0 0 0 1.8900 0.6000 0.0000 C 0 0 0 0 0 0 0.8200 -0.8200 0.0000 N 0 0 0 0 0 0 0.8200 -1.7600 0.0000 C 0 0 0 0 0 0 1.6400 -2.2300 0.0000 C 0 0 0 0 0 0 2.4500 -1.7600 0.0000 O 0 0 0 0 0 0 3.2700 -2.2300 0.0000 C 0 0 0 0 0 0 3.2700 -3.1800 0.0000 C 0 0 0 0 0 0 1.6400 -3.1800 0.0000 C 0 0 0 0 0 0 -2.4500 -0.8200 0.0000 N 0 0 0 0 0 0 -3.2700 -0.3500 0.0000 C 0 0 0 0 0 0 -3.2700 0.6000 0.0000 N 0 0 0 0 0 0 -2.4500 1.0700 0.0000 C 0 0 0 0 0 0 -2.4500 2.0200 0.0000 O 0 0 0 0 0 0 -4.0900 -0.8200 0.0000 O 0 0 0 0 0 0 -2.4500 -1.7600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 1 0 17 23 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 M END > (6729) R142638 > (6729) C15H17N5O3 > (6729) 315.331878662109 > (6729) > (6729) 85 > (6729) A > (6729) 3 > (6729) MyriaScreenII > (6729) http://myriascreen.com/ > (6729) c12c(nc(n2CC(=C)C)NCc2occc2)n(c([nH]c1=O)=O)C > (6729) 8-[(2-furylmethyl)amino]-3-methyl-7-(2-methylprop-2-enyl)-1,3,7-trihydropurine -2,6-dione > (6729) 8 > (6729) 4 > (6729) 4 > (6729) -3.70392179489136 > (6729) 1.35593128204346 > (6729) 3 > (6729) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -2.1000 0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.0600 1.3300 0.0000 C 0 0 0 0 0 0 1.0400 1.3300 0.0000 C 0 0 0 0 0 0 0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 0.4200 -1.9400 0.0000 C 0 0 0 0 0 0 1.2600 -2.4300 0.0000 C 0 0 0 0 0 0 1.2600 -3.4000 0.0000 N 0 0 0 0 0 0 2.1000 -3.8800 0.0000 C 0 0 0 0 0 0 2.1000 -4.8500 0.0000 C 0 0 0 0 0 0 0.4200 -3.8800 0.0000 C 0 0 0 0 0 0 -0.4200 -3.4000 0.0000 C 0 0 0 0 0 0 -2.9400 -0.9700 0.0000 N 0 0 0 0 0 0 -3.7800 -0.4900 0.0000 C 0 0 0 0 0 0 -3.7800 0.4800 0.0000 N 0 0 0 0 0 0 -2.9400 0.9700 0.0000 C 0 0 0 0 0 0 -2.9400 1.9400 0.0000 O 0 0 0 0 0 0 -4.6200 0.9700 0.0000 C 0 0 0 0 0 0 -4.6200 -0.9700 0.0000 O 0 0 0 0 0 0 -2.9400 -1.9400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 16 17 1 0 16 23 1 0 17 18 1 0 17 22 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (6730) R142751 > (6730) C15H26N6O2 > (6730) 322.410675048828 > (6730) > (6730) 85 > (6730) B > (6730) 3 > (6730) MyriaScreenII > (6730) http://myriascreen.com/ > (6730) c12c(nc(n2CC)NCCN(CC)CC)n(c(n(c1=O)C)=O)C > (6730) 8-{[2-(diethylamino)ethyl]amino}-7-ethyl-1,3-dimethyl-1,3,7-trihydropurine-2,6 -dione > (6730) 8 > (6730) 4 > (6730) 5 > (6730) -3.74601149559021 > (6730) 0.820602536201477 > (6730) 2 > (6730) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 -2.4900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.4900 -1.2000 0.0000 C 0 0 0 0 0 0 -1.6600 -1.6800 0.0000 N 0 0 0 0 0 0 -0.8300 -1.2000 0.0000 C 0 0 0 0 0 0 -0.8300 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -1.2000 0.0000 C 0 0 0 0 0 0 0.0000 -1.6800 0.0000 C 0 0 0 0 0 0 0.0000 -2.6300 0.0000 C 0 0 0 0 0 0 -0.8300 -3.1100 0.0000 N 0 0 0 0 0 0 1.6600 -1.6800 0.0000 C 0 0 0 0 0 0 1.6600 0.2400 0.0000 C 0 0 0 0 0 0 2.4900 -0.2400 0.0000 C 0 0 0 0 0 0 3.3200 0.2400 0.0000 C 0 0 0 0 0 0 4.1500 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.2000 0.0000 N 0 0 0 0 0 0 0.8300 1.6800 0.0000 N 0 0 0 0 0 0 0.8300 2.6300 0.0000 N 0 0 0 0 0 0 -0.8300 2.6300 0.0000 C 0 0 0 0 0 0 -0.8300 1.6800 0.0000 C 0 0 0 0 0 0 -1.6600 1.2000 0.0000 C 0 0 0 0 0 0 -2.4900 1.6800 0.0000 C 0 0 0 0 0 0 -2.4900 2.6300 0.0000 C 0 0 0 0 0 0 -1.6600 3.1100 0.0000 C 0 0 0 0 0 0 -3.3200 -1.6800 0.0000 C 0 0 0 0 0 0 -4.1500 -1.2000 0.0000 C 0 0 0 0 0 0 -4.1500 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3200 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 29 1 0 2 3 1 0 2 26 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 17 1 0 7 8 1 0 7 13 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 17 21 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (6731) R144576 > (6731) C23H20N6 > (6731) 380.452239990234 > (6731) > (6731) 85 > (6731) C > (6731) 3 > (6731) MyriaScreenII > (6731) http://myriascreen.com/ > (6731) c12c(nc3n2c(c(c(c3C#N)C)CCCC)n2nnc3c2cccc3)cccc1 > (6731) 4-benzotriazolyl-3-butyl-2-methyl-5-hydropyridino[1,2-a]benzimidazolecarbonitr ile > (6731) 6 > (6731) 3 > (6731) 3 > (6731) -5.85935688018799 > (6731) 6.25386428833008 > (6731) 0 > (6731) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.0300 -0.0500 0.0000 C 0 0 0 0 0 0 -1.0300 -1.0100 0.0000 C 0 0 0 0 0 0 -0.1900 -1.5000 0.0000 N 0 0 0 0 0 0 0.6400 -1.0100 0.0000 C 0 0 0 0 0 0 0.6400 -0.0500 0.0000 N 0 0 0 0 0 0 1.1300 0.7900 0.0000 C 0 0 0 0 0 0 2.0900 0.7900 0.0000 C 0 0 0 0 0 0 2.5800 1.6300 0.0000 C 0 0 0 0 0 0 3.5400 1.6300 0.0000 C 0 0 0 0 0 0 2.0900 2.4600 0.0000 C 0 0 0 0 0 0 1.4800 -1.5000 0.0000 N 0 0 0 0 0 0 2.3200 -1.0100 0.0000 C 0 0 0 0 0 0 -1.8700 -1.5000 0.0000 N 0 0 0 0 0 0 -2.7000 -1.0100 0.0000 C 0 0 0 0 0 0 -2.7000 -0.0500 0.0000 N 0 0 0 0 0 0 -1.8700 0.4400 0.0000 C 0 0 0 0 0 0 -1.8700 1.4000 0.0000 O 0 0 0 0 0 0 -3.5400 0.4400 0.0000 C 0 0 0 0 0 0 -3.5400 -1.5000 0.0000 O 0 0 0 0 0 0 -1.8700 -2.4600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 13 14 1 0 13 20 1 0 14 15 1 0 14 19 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (6732) R144630 > (6732) C13H21N5O2 > (6732) 279.342254638672 > (6732) > (6732) 85 > (6732) D > (6732) 3 > (6732) MyriaScreenII > (6732) http://myriascreen.com/ > (6732) c12c(nc(n2CCC(C)C)NC)n(c(n(c1=O)C)=O)C > (6732) 1,3-dimethyl-8-(methylamino)-7-(3-methylbutyl)-1,3,7-trihydropurine-2,6-dione > (6732) 7 > (6732) 4 > (6732) 3 > (6732) -3.67850089073181 > (6732) 1.42374527454376 > (6732) 2 > (6732) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.4700 0.0000 0.0000 C 0 0 0 0 0 0 -2.4700 -0.9500 0.0000 C 0 0 0 0 0 0 -1.6500 -1.4300 0.0000 N 0 0 0 0 0 0 -0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8200 0.0000 0.0000 C 0 0 0 0 0 0 0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 0.0000 -1.4300 0.0000 C 0 0 0 0 0 0 0.0000 -2.3800 0.0000 C 0 0 0 0 0 0 -0.8200 -2.8600 0.0000 N 0 0 0 0 0 0 1.6500 -1.4300 0.0000 C 0 0 0 0 0 0 1.6500 0.4800 0.0000 C 0 0 0 0 0 0 2.4700 0.0000 0.0000 C 0 0 0 0 0 0 3.3000 0.4800 0.0000 C 0 0 0 0 0 0 4.1200 0.0000 0.0000 C 0 0 0 0 0 0 3.3000 1.4300 0.0000 C 0 0 0 0 0 0 0.0000 1.4300 0.0000 N 0 0 0 0 0 0 -0.8200 1.9000 0.0000 C 0 0 0 0 0 0 -0.8200 2.8600 0.0000 N 0 0 0 0 0 0 0.8200 2.8600 0.0000 C 0 0 0 0 0 0 0.8200 1.9000 0.0000 C 0 0 0 0 0 0 -3.3000 -1.4300 0.0000 C 0 0 0 0 0 0 -4.1200 -0.9500 0.0000 C 0 0 0 0 0 0 -4.1200 0.0000 0.0000 C 0 0 0 0 0 0 -3.3000 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 18 1 0 7 8 1 0 7 13 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 22 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (6733) R144886 > (6733) C21H21N5 > (6733) 343.431427001953 > (6733) > (6733) 85 > (6733) E > (6733) 3 > (6733) MyriaScreenII > (6733) http://myriascreen.com/ > (6733) c12c(nc3n2c(c(c(c3C#N)C)CCC(C)C)n2cncc2)cccc1 > (6733) 4-imidazolyl-2-methyl-3-(3-methylbutyl)-5-hydropyridino[1,2-a]benzimidazolecar bonitrile > (6733) 5 > (6733) 4 > (6733) 3 > (6733) -5.3929967880249 > (6733) 5.32820224761963 > (6733) 0 > (6733) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 31 0 0 0 0 0 0 0 0999 V2000 -1.6500 -1.4300 0.0000 C 0 0 0 0 0 0 -1.6500 -2.3900 0.0000 C 0 0 0 0 0 0 -0.8300 -2.8600 0.0000 N 0 0 0 0 0 0 0.0000 -2.3900 0.0000 C 0 0 0 0 0 0 0.0000 -1.4300 0.0000 N 0 0 0 0 0 0 0.8300 -0.9500 0.0000 C 0 0 0 0 0 0 1.6500 -1.4300 0.0000 C 0 0 0 0 0 0 1.6500 -2.3900 0.0000 C 0 0 0 0 0 0 0.8300 -2.8600 0.0000 C 0 0 0 0 0 0 0.8300 -3.8200 0.0000 C 0 0 0 0 0 0 0.0000 -4.3000 0.0000 N 0 0 0 0 0 0 2.4800 -2.8600 0.0000 C 0 0 0 0 0 0 3.3100 -2.3900 0.0000 C 0 0 0 0 0 0 3.3100 -1.4300 0.0000 C 0 0 0 0 0 0 0.8300 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 1.4300 0.0000 C 0 0 0 0 0 0 0.8300 1.9100 0.0000 N 0 0 0 0 0 0 1.6500 1.4300 0.0000 C 0 0 0 0 0 0 1.6500 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 2.8600 0.0000 C 0 0 0 0 0 0 1.6500 3.3400 0.0000 C 0 0 0 0 0 0 1.6500 4.3000 0.0000 O 0 0 0 0 0 0 -2.4800 -2.8600 0.0000 C 0 0 0 0 0 0 -3.3100 -2.3900 0.0000 C 0 0 0 0 0 0 -3.3100 -1.4300 0.0000 C 0 0 0 0 0 0 -2.4800 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 15 1 0 7 8 1 0 7 14 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 12 13 1 0 13 14 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 22 1 0 22 23 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (6734) R146358 > (6734) C21H23N5O > (6734) 361.446716308594 > (6734) > (6734) 85 > (6734) F > (6734) 3 > (6734) MyriaScreenII > (6734) http://myriascreen.com/ > (6734) c12c(nc3n2c(c2c(c3C#N)CCC2)N2CCN(CC2)CCO)cccc1 > (6734) 11-[4-(2-hydroxyethyl)piperazinyl]-1,2,3,10-tetrahydrobenzimidazolo[1,2-a]cycl openta[2,1-d]pyridine-4-carbonitrile > (6734) 6 > (6734) 4 > (6734) 2 > (6734) -4.84633827209473 > (6734) 3.57104992866516 > (6734) 1 > (6734) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 29 0 0 0 0 0 0 0 0999 V2000 -1.6500 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6500 -1.1900 0.0000 C 0 0 0 0 0 0 -0.8200 -1.6700 0.0000 N 0 0 0 0 0 0 0.0000 -1.1900 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.8200 0.2400 0.0000 C 0 0 0 0 0 0 1.6500 -0.2400 0.0000 C 0 0 0 0 0 0 1.6500 -1.1900 0.0000 C 0 0 0 0 0 0 0.8200 -1.6700 0.0000 C 0 0 0 0 0 0 0.8200 -2.6200 0.0000 C 0 0 0 0 0 0 0.0000 -3.0900 0.0000 N 0 0 0 0 0 0 2.4700 -1.6700 0.0000 C 0 0 0 0 0 0 3.3000 -1.1900 0.0000 C 0 0 0 0 0 0 3.3000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8200 1.1900 0.0000 N 0 0 0 0 0 0 0.0000 1.6700 0.0000 C 0 0 0 0 0 0 0.0000 2.6200 0.0000 C 0 0 0 0 0 0 -0.8200 3.0900 0.0000 C 0 0 0 0 0 0 -1.6500 2.6200 0.0000 C 0 0 0 0 0 0 -1.6500 1.6700 0.0000 C 0 0 0 0 0 0 -0.8200 1.1900 0.0000 C 0 0 0 0 0 0 -2.4700 -1.6700 0.0000 C 0 0 0 0 0 0 -3.3000 -1.1900 0.0000 C 0 0 0 0 0 0 -3.3000 -0.2400 0.0000 C 0 0 0 0 0 0 -2.4700 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 15 1 0 7 8 1 0 7 14 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (6735) R146528 > (6735) C21H16N4 > (6735) 324.385009765625 > (6735) > (6735) 85 > (6735) G > (6735) 3 > (6735) MyriaScreenII > (6735) http://myriascreen.com/ > (6735) c12c(nc3n2c(c2c(c3C#N)CCC2)Nc2ccccc2)cccc1 > (6735) 11-(phenylamino)-1,2,3,10-tetrahydrobenzimidazolo[1,2-a]cyclopenta[2,1-d]pyrid ine-4-carbonitrile > (6735) 4 > (6735) 4 > (6735) 0 > (6735) -5.09225940704346 > (6735) 5.0090446472168 > (6735) 0 > (6735) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 -1.2600 -1.7000 0.0000 N 0 0 0 0 0 0 -0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -1.2200 0.0000 C 0 0 0 0 0 0 0.4200 -1.7000 0.0000 C 0 0 0 0 0 0 0.4200 -2.6800 0.0000 C 0 0 0 0 0 0 -0.4200 -3.1600 0.0000 N 0 0 0 0 0 0 2.1100 -1.7000 0.0000 C 0 0 0 0 0 0 2.9500 -1.2200 0.0000 C 0 0 0 0 0 0 3.7900 -1.7000 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 N 0 0 0 0 0 0 1.2600 1.7000 0.0000 C 0 0 0 0 0 0 1.2600 2.6800 0.0000 C 0 0 0 0 0 0 0.4200 3.1600 0.0000 O 0 0 0 0 0 0 -0.4200 2.6800 0.0000 C 0 0 0 0 0 0 -0.4200 1.7000 0.0000 C 0 0 0 0 0 0 -2.9500 -1.7000 0.0000 C 0 0 0 0 0 0 -3.7900 -1.2200 0.0000 C 0 0 0 0 0 0 -3.7900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 15 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 12 13 1 0 13 14 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (6736) R148687 > (6736) C19H20N4O > (6736) 320.394165039063 > (6736) > (6736) 85 > (6736) H > (6736) 3 > (6736) MyriaScreenII > (6736) http://myriascreen.com/ > (6736) c12c(nc3n2c(cc(c3C#N)CCC)N2CCOCC2)cccc1 > (6736) 4-morpholin-4-yl-2-propyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile > (6736) 5 > (6736) 4 > (6736) 2 > (6736) -4.99924468994141 > (6736) 4.54096984863281 > (6736) 1 > (6736) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 31 0 0 0 0 0 0 0 0999 V2000 -2.1200 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1200 -1.2200 0.0000 C 0 0 0 0 0 0 -1.2700 -1.7100 0.0000 N 0 0 0 0 0 0 -0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2700 -0.2400 0.0000 C 0 0 0 0 0 0 1.2700 -1.2200 0.0000 C 0 0 0 0 0 0 0.4200 -1.7100 0.0000 C 0 0 0 0 0 0 0.4200 -2.6900 0.0000 C 0 0 0 0 0 0 -0.4200 -3.1700 0.0000 N 0 0 0 0 0 0 2.1200 -1.7100 0.0000 C 0 0 0 0 0 0 2.1200 -2.6900 0.0000 C 0 0 0 0 0 0 2.9600 -3.1700 0.0000 C 0 0 0 0 0 0 3.8100 -2.6900 0.0000 C 0 0 0 0 0 0 3.8100 -1.7100 0.0000 C 0 0 0 0 0 0 2.9600 -1.2200 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 N 0 0 0 0 0 0 1.2700 1.7100 0.0000 C 0 0 0 0 0 0 1.2700 2.6900 0.0000 C 0 0 0 0 0 0 0.4200 3.1700 0.0000 O 0 0 0 0 0 0 -0.4200 2.6900 0.0000 C 0 0 0 0 0 0 -0.4200 1.7100 0.0000 C 0 0 0 0 0 0 -2.9600 -1.7100 0.0000 C 0 0 0 0 0 0 -3.8100 -1.2200 0.0000 C 0 0 0 0 0 0 -3.8100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9600 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 18 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (6737) R148911 > (6737) C22H18N4O > (6737) 354.411285400391 > (6737) > (6737) 85 > (6737) A > (6737) 4 > (6737) MyriaScreenII > (6737) http://myriascreen.com/ > (6737) c12c(nc3n2c(cc(c3C#N)c2ccccc2)N2CCOCC2)cccc1 > (6737) 4-morpholin-4-yl-2-phenyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile > (6737) 5 > (6737) 4 > (6737) 0 > (6737) -5.30473804473877 > (6737) 4.9573540687561 > (6737) 1 > (6737) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 2.0600 0.0000 0.0000 N 0 0 0 0 0 0 1.2300 0.4800 0.0000 C 0 0 0 0 0 0 1.2300 1.4300 0.0000 N 0 0 0 0 0 0 2.8800 1.4300 0.0000 N 0 0 0 0 0 0 2.8800 0.4800 0.0000 N 0 0 0 0 0 0 0.4100 0.0000 0.0000 N 0 0 0 0 0 0 -0.4100 0.4800 0.0000 C 0 0 0 0 0 0 -1.2300 0.0000 0.0000 C 0 0 0 0 0 0 -2.0600 0.4800 0.0000 C 0 0 0 0 0 0 -2.8800 0.0000 0.0000 C 0 0 0 0 0 0 -2.8800 -0.9500 0.0000 C 0 0 0 0 0 0 -2.0600 -1.4300 0.0000 C 0 0 0 0 0 0 -1.2300 -0.9500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 M END > (6738) R149934 > (6738) C8H9N5 > (6738) 175.193161010742 > (6738) > (6738) 85 > (6738) B > (6738) 4 > (6738) MyriaScreenII > (6738) http://myriascreen.com/ > (6738) [nH]1c(nnn1)NCc1ccccc1 > (6738) 1H-1,2,3,4-tetraazol-5-ylbenzylamine > (6738) 5 > (6738) 4 > (6738) 1 > (6738) -2.69797730445862 > (6738) 0.507602274417877 > (6738) 0 > (6738) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 1 0 0 0 0 0999 V2000 -3.6700 -1.9800 0.0000 C 0 0 0 0 0 0 -3.6700 -1.1000 0.0000 O 0 0 0 0 0 0 -2.5700 -1.9800 0.0000 O 0 0 0 0 0 0 -1.9500 -1.6200 0.0000 C 0 0 0 0 0 0 -1.9500 -0.6500 0.0000 C 0 0 0 0 0 0 -1.1200 -0.1700 0.0000 C 0 0 0 0 0 0 -0.2800 -0.6500 0.0000 C 0 0 1 0 0 0 -0.2800 -1.6200 0.0000 C 0 0 2 0 0 0 -0.2800 -2.5800 0.0000 H 0 0 0 0 0 0 -1.1200 -2.1000 0.0000 C 0 0 0 0 0 0 0.5600 -2.1000 0.0000 C 0 0 0 0 0 0 1.4000 -1.6200 0.0000 C 0 0 0 0 0 0 1.4000 -0.6500 0.0000 C 0 0 0 0 0 0 0.5600 -0.1700 0.0000 C 0 0 0 0 0 0 0.5600 0.8000 0.0000 C 0 0 0 0 0 0 1.4000 1.2900 0.0000 C 0 0 0 0 0 0 2.2500 0.8000 0.0000 C 0 0 1 0 0 0 2.2500 -0.1700 0.0000 C 0 0 0 0 0 0 4.3500 -0.1700 0.0000 C 0 0 0 0 0 0 4.3500 0.7400 0.0000 C 0 0 0 0 0 0 3.2500 1.3800 0.0000 C 0 0 0 0 0 0 3.2500 1.9800 0.0000 C 0 0 0 0 0 0 4.0900 2.4600 0.0000 C 0 0 0 0 0 0 2.5700 2.6600 0.0000 O 0 0 0 0 0 0 2.2500 1.7700 0.0000 C 0 0 0 0 0 0 -0.2800 0.3100 0.0000 C 0 0 0 0 0 0 -4.3500 -2.6600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 27 1 0 3 4 1 0 4 5 1 0 4 10 1 0 5 6 1 0 7 6 1 0 7 8 1 0 7 14 1 0 7 26 1 1 8 9 1 6 8 10 1 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 17 16 1 0 17 18 1 0 17 21 1 0 17 25 1 1 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 M END > (6739) R150622 > (6739) C23H38O3 > (6739) 362.552917480469 > (6739) > (6739) 85 > (6739) C > (6739) 4 > (6739) MyriaScreenII > (6739) http://myriascreen.com/ > (6739) C(OC1CC[C]2([C@H](C1)CCC1C2CC[C]2(C1CCC2C(C)O)C)C)(=O)C > (6739) (2S,7S,15S)-14-(hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]he ptadec-5-yl acetate > (6739) 3 > (6739) 3 > (6739) 4 > (6739) -6.11240577697754 > (6739) 7.97076797485352 > (6739) 3 > (6739) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -2.5300 0.4900 0.0000 Cl 0 0 0 0 0 0 -1.6900 0.0000 0.0000 C 0 0 0 0 0 0 -1.6900 -1.0200 0.0000 C 0 0 0 0 0 0 -0.8100 -1.5300 0.0000 C 0 0 0 0 0 0 0.0800 -1.0200 0.0000 C 0 0 0 0 0 0 0.9600 -1.5300 0.0000 N 0 0 0 0 0 0 1.8400 -1.0200 0.0000 C 0 0 0 0 0 0 1.8400 0.0000 0.0000 C 0 0 0 0 0 0 0.9600 0.5000 0.0000 C 0 0 0 0 0 0 0.9600 1.5300 0.0000 O 0 0 0 0 0 0 0.0800 0.0000 0.0000 C 0 0 0 0 0 0 -0.8100 0.5100 0.0000 C 0 0 0 0 0 0 2.5300 -1.4200 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 12 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 11 2 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 M END > (6740) R151998 > (6740) C10H10ClNO > (6740) 195.648239135742 > (6740) > (6740) 85 > (6740) D > (6740) 4 > (6740) MyriaScreenII > (6740) http://myriascreen.com/ > (6740) Clc1ccc2NC(CC(=O)c2c1)C > (6740) 6-chloro-2-methyl-1,2,3-trihydroquinolin-4-one > (6740) 2 > (6740) 4 > (6740) 0 > (6740) -3.32787370681763 > (6740) 1.93153941631317 > (6740) 1 > (6740) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.7400 -1.5200 0.0000 N 0 0 0 0 0 0 -1.6400 -1.0000 0.0000 C 0 0 0 0 0 0 -1.6400 0.0100 0.0000 C 0 0 0 0 0 0 -2.5200 0.5200 0.0000 C 0 0 0 0 0 0 -3.3900 0.0100 0.0000 C 0 0 0 0 0 0 -3.3900 -1.0000 0.0000 C 0 0 0 0 0 0 -2.5200 -1.5100 0.0000 C 0 0 0 0 0 0 -0.6900 0.5600 0.0000 C 0 0 0 0 0 0 0.3200 0.4000 0.0000 C 0 0 0 0 0 0 0.7800 1.2000 0.0000 C 0 0 0 0 0 0 0.7800 2.1200 0.0000 O 0 0 0 0 0 0 1.8600 1.2000 0.0000 O 0 0 0 0 0 0 2.3700 2.0900 0.0000 C 0 0 0 0 0 0 3.3900 2.0900 0.0000 C 0 0 0 0 0 0 0.7900 -0.4100 0.0000 C 0 0 0 0 0 0 0.3200 -1.2300 0.0000 C 0 0 0 0 0 0 0.8300 -2.1200 0.0000 O 0 0 0 0 0 0 -1.0800 1.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 2 0 8 18 1 0 9 10 1 0 9 15 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 2 0 M END > (6741) R152706 > (6741) C13H13NO4 > (6741) 247.250564575195 > (6741) > (6741) 85 > (6741) E > (6741) 4 > (6741) MyriaScreenII > (6741) http://myriascreen.com/ > (6741) N1c2c(cccc2)C(=C(C(=O)OCC)CC1=O)O > (6741) ethyl 5-hydroxy-2-oxo-1H,3H-benzo[f]azepine-4-carboxylate > (6741) 5 > (6741) 4 > (6741) 4 > (6741) -3.38584995269775 > (6741) 1.57696807384491 > (6741) 4 > (6741) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 1 0 0 0 0 0999 V2000 -1.8100 -0.4700 0.0000 C 0 0 0 0 0 0 -1.8100 0.5200 0.0000 C 0 0 0 0 0 0 -0.9500 1.0200 0.0000 C 0 0 0 0 0 0 -0.0800 0.5200 0.0000 C 0 0 0 0 0 0 -0.0800 -0.4700 0.0000 C 0 0 1 0 0 0 -0.0800 -1.5200 0.0000 H 0 0 0 0 0 0 -0.9500 -0.9700 0.0000 C 0 0 0 0 0 0 0.7900 -0.9700 0.0000 C 0 0 0 0 0 0 1.6500 -0.4700 0.0000 C 0 0 0 0 0 0 1.6500 0.5200 0.0000 C 0 0 0 0 0 0 0.7900 1.0200 0.0000 C 0 0 0 0 0 0 2.1500 -1.3300 0.0000 C 0 0 0 0 0 0 2.5100 0.0200 0.0000 O 0 0 0 0 0 0 -0.0800 1.5200 0.0000 C 0 0 0 0 0 0 -2.5100 -1.1800 0.0000 C 0 0 0 0 0 0 -2.5100 0.2300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 15 1 0 1 16 1 0 2 3 1 0 3 4 1 0 5 4 1 0 4 11 1 0 4 14 1 0 5 6 1 1 5 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 9 12 1 0 9 13 1 0 10 11 1 0 M END > (6742) R154164 > (6742) C14H26O > (6742) 210.359832763672 > (6742) > (6742) 85 > (6742) F > (6742) 4 > (6742) MyriaScreenII > (6742) http://myriascreen.com/ > (6742) C1(CCC2([C@@H](C1)CC(CC2)(C)O)C)(C)C > (6742) (1S,3S,6R)-3,6,9,9-tetramethylbicyclo[4.4.0]decan-3-ol > (6742) 1 > (6742) 4 > (6742) 0 > (6742) -4.6070761680603 > (6742) 5.3352575302124 > (6742) 1 > (6742) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.5400 2.3200 0.0000 O 0 0 0 0 0 0 0.5400 1.3200 0.0000 C 0 0 0 0 0 0 -0.3200 0.8200 0.0000 C 0 0 0 0 0 0 -0.3200 -0.1700 0.0000 C 0 0 0 0 0 0 0.5900 -0.8600 0.0000 C 0 0 0 0 0 0 1.6300 -0.5600 0.0000 C 0 0 0 0 0 0 2.4700 -0.5600 0.0000 C 0 0 0 0 0 0 3.3800 -0.5600 0.0000 O 0 0 0 0 0 0 2.4700 -1.6700 0.0000 O 0 0 0 0 0 0 1.6300 -1.5700 0.0000 C 0 0 0 0 0 0 1.9500 -1.5700 0.0000 O 0 0 0 0 0 0 1.6300 -2.6700 0.0000 O 0 0 0 0 0 0 2.0900 0.2400 0.0000 C 0 0 0 0 0 0 1.5900 1.0900 0.0000 C 0 0 0 0 0 0 -1.1800 -0.6700 0.0000 C 0 0 0 0 0 0 -2.0500 -0.1700 0.0000 C 0 0 0 0 0 0 -2.0500 0.8200 0.0000 C 0 0 0 0 0 0 -1.1800 1.3200 0.0000 C 0 0 0 0 0 0 -2.8700 -0.6500 0.0000 O 0 0 0 0 0 0 -3.7300 -0.1500 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 14 1 0 3 4 2 0 3 18 1 0 4 5 1 0 4 15 1 0 5 6 1 0 6 7 1 0 6 10 1 0 6 13 1 0 7 8 2 0 7 9 1 0 10 11 2 0 10 12 1 0 13 14 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 M END > (6743) R154172 > (6743) C14H14O6 > (6743) 278.261566162109 > (6743) > (6743) 85 > (6743) G > (6743) 4 > (6743) MyriaScreenII > (6743) http://myriascreen.com/ > (6743) O=C1c2c(CC(C(=O)O)(C(=O)O)CC1)cc(cc2)OC > (6743) 8-methoxy-5-oxo-1,2,3,4-tetrahydrobenzo[a][7]annulene-2,2-dicarboxylic acid > (6743) 6 > (6743) 4 > (6743) 5 > (6743) -3.24219512939453 > (6743) 1.09392964839935 > (6743) 6 > (6743) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -2.8100 0.6300 0.0000 Br 0 0 0 0 0 0 -2.1400 -0.0400 0.0000 C 0 0 0 0 0 0 -2.1400 -1.0000 0.0000 C 0 0 0 0 0 0 -2.8300 -1.6900 0.0000 Br 0 0 0 0 0 0 -1.2000 -0.4700 0.0000 C 0 0 0 0 0 0 -0.1100 -0.4700 0.0000 N 0 0 0 0 0 0 -0.1100 0.4700 0.0000 N 0 0 0 0 0 0 -1.2000 0.4700 0.0000 C 0 0 0 0 0 0 -1.5200 1.4300 0.0000 C 0 0 0 0 0 0 -1.8600 0.8000 0.0000 C 0 0 0 0 0 0 0.7900 0.7700 0.0000 C 0 0 0 0 0 0 0.7900 1.7300 0.0000 O 0 0 0 0 0 0 1.3500 0.0000 0.0000 N 0 0 0 0 0 0 0.7900 -0.7700 0.0000 C 0 0 0 0 0 0 0.7900 -1.7300 0.0000 O 0 0 0 0 0 0 2.3500 0.0000 0.0000 C 0 0 0 0 0 0 2.8300 0.8400 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 8 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 6 14 1 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 M END > (6744) R154253 > (6744) C10H11Br2N3O2 > (6744) 365.024353027344 > (6744) > (6744) 85 > (6744) H > (6744) 4 > (6744) MyriaScreenII > (6744) http://myriascreen.com/ > (6744) BrC1C(Br)C2n3n(C1C=C2)c(=O)n(c3=O)CC > (6744) 10,11-dibromo-4-ethyl-2,4,6-triazatricyclo[5.2.2.0<2,6>]undec-8-ene-3,5-dione > (6744) 5 > (6744) 4 > (6744) 0 > (6744) -3.56478404998779 > (6744) 1.39262115955353 > (6744) 2 > (6744) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.3900 -2.2300 0.0000 O 0 0 0 0 0 0 0.3900 -1.4500 0.0000 C 0 0 0 0 0 0 1.4600 -0.9000 0.0000 C 0 0 0 0 0 0 1.7200 0.0100 0.0000 C 0 0 0 0 0 0 1.0400 0.7000 0.0000 C 0 0 0 0 0 0 1.4000 1.3200 0.0000 C 0 0 0 0 0 0 1.4000 2.2300 0.0000 O 0 0 0 0 0 0 2.5000 1.3200 0.0000 O 0 0 0 0 0 0 -0.0700 0.7000 0.0000 C 0 0 0 0 0 0 -0.7500 0.0100 0.0000 C 0 0 0 0 0 0 -0.7500 -1.0000 0.0000 C 0 0 0 0 0 0 -1.6300 -1.5000 0.0000 C 0 0 0 0 0 0 -2.5000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.5000 0.0100 0.0000 C 0 0 0 0 0 0 -1.6300 0.5200 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 9 1 0 6 7 2 0 6 8 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (6745) R154849 > (6745) C12H12O3 > (6745) 204.225479125977 > (6745) > (6745) 85 > (6745) A > (6745) 5 > (6745) MyriaScreenII > (6745) http://myriascreen.com/ > (6745) O=C1CCC(C(=O)O)Cc2c1cccc2 > (6745) 5-oxo-1,2,3,4-tetrahydrobenzo[a][7]annulene-2-carboxylic acid > (6745) 3 > (6745) 4 > (6745) 2 > (6745) -3.35212135314941 > (6745) 1.98949027061462 > (6745) 3 > (6745) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.0900 1.9400 0.0000 O 0 0 0 0 0 0 0.4300 1.0500 0.0000 C 0 0 0 0 0 0 1.4900 1.0500 0.0000 C 0 0 0 0 0 0 2.1500 0.3900 0.0000 C 0 0 0 0 0 0 1.9500 -0.5100 0.0000 C 0 0 0 0 0 0 2.4600 -1.0200 0.0000 C 0 0 0 0 0 0 2.4600 -1.9400 0.0000 O 0 0 0 0 0 0 3.5700 -1.0200 0.0000 O 0 0 0 0 0 0 0.9200 -1.1000 0.0000 C 0 0 0 0 0 0 -0.2500 -0.6400 0.0000 C 0 0 0 0 0 0 -0.2500 0.3800 0.0000 C 0 0 0 0 0 0 -1.1300 0.8900 0.0000 C 0 0 0 0 0 0 -2.0100 0.3800 0.0000 C 0 0 0 0 0 0 -2.0100 -0.6400 0.0000 C 0 0 0 0 0 0 -1.1300 -1.1500 0.0000 C 0 0 0 0 0 0 -2.6800 -1.0300 0.0000 O 0 0 0 0 0 0 -3.5700 -0.5200 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 9 2 0 6 7 2 0 6 8 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 M END > (6746) R154954 > (6746) C13H12O4 > (6746) 232.235885620117 > (6746) > (6746) 85 > (6746) B > (6746) 5 > (6746) MyriaScreenII > (6746) http://myriascreen.com/ > (6746) O=C1CCC(C(=O)O)=Cc2c1ccc(c2)OC > (6746) 7-methoxy-1-oxo-2,3-dihydrobenzo[a][7]annulene-4-carboxylic acid > (6746) 4 > (6746) 4 > (6746) 3 > (6746) -3.38660502433777 > (6746) 1.85144996643066 > (6746) 4 > (6746) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.0600 0.5200 0.0000 S 0 0 0 0 0 0 0.0600 1.5500 0.0000 O 0 0 0 0 0 0 0.7700 0.1100 0.0000 C 0 0 0 0 0 0 1.7200 0.6600 0.0000 C 0 0 0 0 0 0 2.6800 0.1100 0.0000 C 0 0 0 0 0 0 2.6800 -0.9900 0.0000 C 0 0 0 0 0 0 1.7300 -1.5400 0.0000 C 0 0 0 0 0 0 0.7700 -0.9900 0.0000 C 0 0 0 0 0 0 0.1900 -1.3200 0.0000 O 0 0 0 0 0 0 3.3900 -1.4000 0.0000 O 0 0 0 0 0 0 -0.6600 0.1000 0.0000 C 0 0 0 0 0 0 -0.6600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.6100 -1.5500 0.0000 C 0 0 0 0 0 0 -2.5700 -1.0000 0.0000 C 0 0 0 0 0 0 -2.5700 0.1000 0.0000 C 0 0 0 0 0 0 -1.6100 0.6500 0.0000 C 0 0 0 0 0 0 -1.6100 1.3200 0.0000 O 0 0 0 0 0 0 -3.3900 -1.4800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 11 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 18 1 0 15 16 2 0 16 17 1 0 M END > (6747) R157341 > (6747) C12H10O5S > (6747) 266.2744140625 > (6747) > (6747) 85 > (6747) C > (6747) 5 > (6747) MyriaScreenII > (6747) http://myriascreen.com/ > (6747) S(=O)(c1ccc(cc1O)O)c1ccc(cc1O)O > (6747) 4-[(2,4-dihydroxyphenyl)sulfinyl]benzene-1,3-diol > (6747) 5 > (6747) 4 > (6747) 6 > (6747) -2.66738486289978 > (6747) 0.418613374233246 > (6747) 5 > (6747) 4 $$$$ 12131116032D http://www.chemnavigator.com 30 30 0 0 1 0 0 0 0 0999 V2000 -2.7200 0.2700 0.0000 O 0 0 0 0 0 0 -2.1000 0.6300 0.0000 C 0 0 0 0 0 0 -1.2600 0.2500 0.0000 O 0 0 0 0 0 0 -1.2600 -0.8600 0.0000 C 0 0 2 0 0 0 -1.4100 -1.8500 0.0000 H 0 0 0 0 0 0 -2.1300 -1.2700 0.0000 C 0 0 0 0 0 0 -2.1300 -2.1100 0.0000 C 0 0 0 0 0 0 -0.4000 -2.1100 0.0000 N 0 0 0 0 0 0 -0.4000 -1.2700 0.0000 C 0 0 1 0 0 0 -0.4000 -0.4400 0.0000 H 0 0 0 0 0 0 0.4700 -0.8900 0.0000 C 0 0 0 0 0 0 1.3300 -1.2700 0.0000 C 0 0 0 0 0 0 1.3300 -2.1100 0.0000 C 0 0 0 0 0 0 0.4700 0.2500 0.0000 C 0 0 0 0 0 0 1.3300 0.6600 0.0000 O 0 0 0 0 0 0 1.3300 1.5000 0.0000 C 0 0 0 0 0 0 1.9600 1.8600 0.0000 O 0 0 0 0 0 0 0.4700 1.9100 0.0000 C 0 0 0 0 0 0 -0.4000 1.5000 0.0000 C 0 0 0 0 0 0 -1.2600 1.9100 0.0000 C 0 0 0 0 0 0 -2.1000 1.5000 0.0000 C 0 0 0 0 0 0 -2.9900 2.0100 0.0000 C 0 0 0 0 0 0 -3.8100 1.5400 0.0000 C 0 0 0 0 0 0 -0.6600 2.5300 0.0000 C 0 0 0 0 0 0 1.4400 2.7800 0.0000 C 0 0 0 0 0 0 1.2100 3.6900 0.0000 O 0 0 0 0 0 0 -0.0300 2.8700 0.0000 O 0 0 0 0 0 0 -0.4000 -3.0700 0.0000 O 0 0 0 0 0 0 -3.5000 -1.6100 0.0000 O 0 0 0 0 0 0 -3.0700 -2.4200 0.0000 O 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 21 1 0 4 3 1 0 4 5 1 6 4 6 1 0 4 9 1 0 6 7 1 0 7 8 1 0 9 8 1 0 8 13 1 0 8 28 1 0 9 10 1 6 9 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 18 25 1 0 18 27 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 25 26 1 0 M CHG 2 8 1 28 -1 M END > (6748) R158410 > (6748) C18H29NO9 > (6748) 403.429595947266 > (6748) > (6748) 85 > (6748) D > (6748) 5 > (6748) MyriaScreenII > (6748) http://myriascreen.com/ > (6748) O=C/1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)C(C(CC1=C/C)C)(CO)O)[O-].O.O > (6748) (6S,7S,1R,17R)-4-ethylidene-7,14-dihydroxy-7-(hydroxymethyl)-6-methyl-2,9-diox a-14-azatricyclo[9.5.1.0<14,17>]heptadec-11-ene-3,8-dione, hydrate, hydrate > (6748) 10 > (6748) 3 > (6748) 1 > (6748) -2.38962936401367 > (6748) -3.2378671169281 > (6748) 9 > (6748) 6 $$$$ 12131116032D http://www.chemnavigator.com 25 29 0 0 0 0 0 0 0 0999 V2000 -1.0400 -2.4700 0.0000 O 0 0 0 0 0 0 -0.5800 -1.6600 0.0000 C 0 0 0 0 0 0 -0.5800 -0.7200 0.0000 N 0 0 0 0 0 0 0.0300 0.3400 0.0000 C 0 0 0 0 0 0 1.1500 0.8900 0.0000 C 0 0 0 0 0 0 1.1500 1.8300 0.0000 C 0 0 0 0 0 0 0.4900 2.4700 0.0000 C 0 0 0 0 0 0 -0.5200 2.4700 0.0000 C 0 0 0 0 0 0 -1.1500 1.8000 0.0000 C 0 0 0 0 0 0 -1.1500 0.8600 0.0000 C 0 0 0 0 0 0 -1.9700 0.3900 0.0000 C 0 0 0 0 0 0 -2.7800 0.8600 0.0000 C 0 0 0 0 0 0 -2.7800 1.8000 0.0000 C 0 0 0 0 0 0 -1.9700 2.2700 0.0000 C 0 0 0 0 0 0 1.9700 2.3000 0.0000 C 0 0 0 0 0 0 2.7800 1.8300 0.0000 C 0 0 0 0 0 0 2.7800 0.8900 0.0000 C 0 0 0 0 0 0 1.9700 0.4200 0.0000 C 0 0 0 0 0 0 0.8200 -0.7200 0.0000 C 0 0 0 0 0 0 0.8200 -1.6600 0.0000 C 0 0 0 0 0 0 1.6300 -2.1300 0.0000 C 0 0 0 0 0 0 2.4400 -1.6600 0.0000 C 0 0 0 0 0 0 2.4400 -0.7200 0.0000 C 0 0 0 0 0 0 1.6300 -0.2600 0.0000 C 0 0 0 0 0 0 -1.5100 -0.7200 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 20 1 0 3 4 1 0 3 25 1 0 4 5 1 0 4 10 1 0 4 19 1 0 5 6 2 0 5 18 1 0 6 7 1 0 6 15 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (6749) R158429 > (6749) C23H19NO > (6749) 325.410003662109 > (6749) > (6749) 85 > (6749) E > (6749) 5 > (6749) MyriaScreenII > (6749) http://myriascreen.com/ > (6749) O=C1N(C2(c3c(CCc4c2cccc4)cccc3)c2c1cccc2)C > (6749) 17-methylspiro[5,6,11-trihydrodibenzo[a,d][7]annulene-11,3'-isoindoline]-16-on e > (6749) 2 > (6749) 3 > (6749) 0 > (6749) -5.59451246261597 > (6749) 6.49296522140503 > (6749) 1 > (6749) 0 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 0.5600 -1.0900 0.0000 O 0 0 0 0 0 0 -0.2900 -0.6000 0.0000 C 0 0 0 0 0 0 -0.2900 0.2600 0.0000 C 0 0 0 0 0 0 1.4000 0.2600 0.0000 C 0 0 0 0 0 0 1.4000 -0.6000 0.0000 C 0 0 0 0 0 0 2.0000 -0.9500 0.0000 O 0 0 0 0 0 0 -0.7800 1.1100 0.0000 C 0 0 0 0 0 0 -1.1400 -0.2300 0.0000 C 0 0 0 0 0 0 -1.1500 -1.1100 0.0000 C 0 0 0 0 0 0 -1.1400 -2.0900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 7 1 0 3 8 1 0 4 5 1 0 5 6 2 0 9 10 1 0 M END > (6750) R160636 > (6750) C7H12O3 > (6750) 144.170486450195 > (6750) > (6750) 85 > (6750) F > (6750) 5 > (6750) MyriaScreenII > (6750) http://myriascreen.com/ > (6750) O1C(C(CC1=O)(C)C)CO > (6750) 5-(hydroxymethyl)-4,4-dimethyl-3,4,5-trihydrofuran-2-one > (6750) 3 > (6750) 4 > (6750) 2 > (6750) -2.71863698959351 > (6750) 0.721043109893799 > (6750) 3 > (6750) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 0.8100 0.4500 0.0000 N 0 0 0 0 0 0 2.5600 0.4500 0.0000 N 0 0 0 0 0 0 2.5600 -0.4900 0.0000 N 0 0 0 0 0 0 1.7100 -0.9700 0.0000 S 0 0 0 0 0 0 0.8100 -0.4500 0.0000 C 0 0 0 0 0 0 0.1000 -0.8600 0.0000 N 0 0 0 0 0 0 -0.5700 -0.8600 0.0000 C 0 0 0 0 0 0 -1.0700 0.0000 0.0000 C 0 0 0 0 0 0 -2.0600 0.0000 0.0000 C 0 0 0 0 0 0 -2.5600 -0.8600 0.0000 C 0 0 0 0 0 0 -2.0600 -1.7200 0.0000 C 0 0 0 0 0 0 -1.0700 -1.7200 0.0000 C 0 0 0 0 0 0 -2.5600 0.8600 0.0000 C 0 0 0 0 0 0 -2.0600 1.7200 0.0000 C 0 0 0 0 0 0 -1.0700 1.7200 0.0000 C 0 0 0 0 0 0 -0.5700 0.8600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 16 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (6751) R161349 > (6751) C11H8N4S > (6751) 228.277481079102 > (6751) > (6751) 85 > (6751) G > (6751) 5 > (6751) MyriaScreenII > (6751) http://myriascreen.com/ > (6751) n1c(snn1)Nc1c2c(ccc1)cccc2 > (6751) naphthyl-1,2,3,4-thiatriazol-5-ylamine > (6751) 4 > (6751) 4 > (6751) 0 > (6751) -3.79422426223755 > (6751) 2.75421786308289 > (6751) 0 > (6751) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.5700 1.1000 0.0000 N 0 0 0 0 0 0 -1.3100 0.5400 0.0000 C 0 0 0 0 0 0 -1.3100 -0.4500 0.0000 C 0 0 0 0 0 0 -0.5700 -1.1000 0.0000 N 0 0 0 0 0 0 0.5000 -1.1000 0.0000 C 0 0 0 0 0 0 0.5000 -2.0900 0.0000 O 0 0 0 0 0 0 1.3100 -0.5400 0.0000 C 0 0 0 0 0 0 1.3100 0.4500 0.0000 C 0 0 0 0 0 0 0.5000 1.1000 0.0000 C 0 0 0 0 0 0 0.5000 2.0900 0.0000 O 0 0 0 0 0 0 2.1700 0.9500 0.0000 C 0 0 0 0 0 0 3.0400 0.4500 0.0000 C 0 0 0 0 0 0 3.0400 -0.5400 0.0000 C 0 0 0 0 0 0 2.1700 -1.0400 0.0000 C 0 0 0 0 0 0 -2.1700 -0.9500 0.0000 C 0 0 0 0 0 0 -3.0400 -0.4500 0.0000 C 0 0 0 0 0 0 -3.0400 0.5400 0.0000 C 0 0 0 0 0 0 -2.1700 1.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 2 0 2 18 1 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (6752) R161756 > (6752) C14H10N2O2 > (6752) 238.245681762695 > (6752) > (6752) 85 > (6752) H > (6752) 5 > (6752) MyriaScreenII > (6752) http://myriascreen.com/ > (6752) [nH]1c2c([nH]c(=O)c3c(c1=O)cccc3)cccc2 > (6752) 5H,12H-dibenzo[b,f]1,4-diazocine-6,11-dione > (6752) 4 > (6752) 4 > (6752) 0 > (6752) -3.53371572494507 > (6752) 2.19903635978699 > (6752) 2 > (6752) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.6800 -1.0400 0.0000 Br 0 0 0 0 0 0 -2.4000 -1.0400 0.0000 C 0 0 0 0 0 0 -1.8700 -0.1200 0.0000 C 0 0 0 0 0 0 -0.8100 -0.1200 0.0000 C 0 0 0 0 0 0 -0.2800 -1.0400 0.0000 C 0 0 0 0 0 0 -0.8100 -1.9600 0.0000 C 0 0 0 0 0 0 -1.8700 -1.9600 0.0000 C 0 0 0 0 0 0 0.3800 -1.0400 0.0000 N 0 0 0 0 0 0 1.1100 -0.6200 0.0000 C 0 0 0 0 0 0 2.0300 -1.1500 0.0000 N 0 0 0 0 0 0 2.9500 -0.6200 0.0000 C 0 0 0 0 0 0 2.9500 0.4400 0.0000 N 0 0 0 0 0 0 2.0300 0.9800 0.0000 C 0 0 0 0 0 0 1.1100 0.4400 0.0000 C 0 0 0 0 0 0 0.3100 0.9100 0.0000 N 0 0 0 0 0 0 0.3100 1.9600 0.0000 O 0 0 0 0 0 0 2.0300 1.6300 0.0000 N 0 0 0 0 0 0 3.6800 -1.0400 0.0000 N 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 18 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 M END > (6753) R162000 > (6753) C10H9BrN6O > (6753) 309.125305175781 > (6753) > (6753) 85 > (6753) A > (6753) 6 > (6753) MyriaScreenII > (6753) http://myriascreen.com/ > (6753) Brc1ccc(cc1)Nc1nc(nc(c1N=O)N)N > (6753) (2,6-diamino-5-nitrosopyrimidin-4-yl)(4-bromophenyl)amine > (6753) 7 > (6753) 4 > (6753) 0 > (6753) -3.04507327079773 > (6753) 0.650616705417633 > (6753) 1 > (6753) 5 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -1.6400 -1.0700 0.0000 Cl 0 0 0 0 0 0 -0.6800 -0.5100 0.0000 C 0 0 0 0 0 0 0.2100 -1.0200 0.0000 C 0 0 0 0 0 0 0.2100 -2.0300 0.0000 O 0 0 0 0 0 0 1.0900 -0.5100 0.0000 C 0 0 0 0 0 0 1.0900 0.5100 0.0000 C 0 0 0 0 0 0 1.9300 1.0000 0.0000 Cl 0 0 0 0 0 0 0.2100 1.0200 0.0000 C 0 0 0 0 0 0 0.2100 2.0300 0.0000 O 0 0 0 0 0 0 -0.6800 0.5100 0.0000 C 0 0 0 0 0 0 -1.4900 0.9800 0.0000 N 0 0 0 0 0 0 -2.6100 0.9800 0.0000 C 0 0 0 0 0 0 -2.0500 1.7700 0.0000 C 0 0 0 0 0 0 1.7300 -0.8800 0.0000 N 0 0 0 0 0 0 2.6100 -0.3800 0.0000 C 0 0 0 0 0 0 2.6100 -1.3800 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 2 0 3 4 2 0 3 5 1 0 5 6 2 0 5 14 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 12 13 1 0 14 15 1 0 14 16 1 0 15 16 1 0 M END > (6754) R162809 > (6754) C10H8Cl2N2O2 > (6754) 259.091186523438 > (6754) > (6754) 85 > (6754) B > (6754) 6 > (6754) MyriaScreenII > (6754) http://myriascreen.com/ > (6754) ClC=1C(=O)C(=C(Cl)C(=O)C1N1CC1)N1CC1 > (6754) 2,5-diaziridinyl-3,6-dichlorocyclohexa-2,5-diene-1,4-dione > (6754) 4 > (6754) 4 > (6754) 0 > (6754) -2.88909840583801 > (6754) -0.345824301242828 > (6754) 2 > (6754) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -4.0000 0.8200 0.0000 O 0 0 0 0 0 0 -2.2100 0.8200 0.0000 C 0 0 0 0 0 0 -2.2100 -0.1100 0.0000 C 0 0 0 0 0 0 -3.0700 -0.6100 0.0000 O 0 0 0 0 0 0 -4.0000 -0.0700 0.0000 C 0 0 0 0 0 0 -1.4000 -0.5800 0.0000 C 0 0 0 0 0 0 -0.5900 -0.1100 0.0000 C 0 0 0 0 0 0 -0.5900 0.8200 0.0000 C 0 0 0 0 0 0 -1.4000 1.2900 0.0000 C 0 0 0 0 0 0 0.0400 -0.4800 0.0000 C 0 0 0 0 0 0 1.1300 0.0000 0.0000 N 0 0 0 0 0 0 2.1200 -0.4800 0.0000 C 0 0 0 0 0 0 2.5900 0.3300 0.0000 C 0 0 0 0 0 0 3.5300 0.3300 0.0000 C 0 0 0 0 0 0 4.0000 -0.4800 0.0000 C 0 0 0 0 0 0 3.5300 -1.2900 0.0000 C 0 0 0 0 0 0 2.5900 -1.2900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 9 1 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 2 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (6755) R162973 > (6755) C14H17NO2 > (6755) 231.294525146484 > (6755) > (6755) 85 > (6755) C > (6755) 6 > (6755) MyriaScreenII > (6755) http://myriascreen.com/ > (6755) O1c2c(OC1)cc(cc2)/C=N\C1CCCCC1 > (6755) 5-((1E)-2-cyclohexyl-2-azavinyl)-2H-benzo[d]1,3-dioxolene > (6755) 3 > (6755) 4 > (6755) 2 > (6755) -4.09538745880127 > (6755) 3.47913217544556 > (6755) 2 > (6755) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 1.2800 -1.1500 0.0000 C 0 0 0 0 0 0 1.2800 -2.0600 0.0000 O 0 0 0 0 0 0 0.2600 -0.5600 0.0000 C 0 0 0 0 0 0 0.2600 0.0500 0.0000 C 0 0 0 0 0 0 -0.6100 0.5600 0.0000 C 0 0 0 0 0 0 -0.6100 1.5600 0.0000 C 0 0 0 0 0 0 -1.4800 2.0600 0.0000 C 0 0 0 0 0 0 -2.3500 1.5600 0.0000 C 0 0 0 0 0 0 -2.3500 0.5600 0.0000 C 0 0 0 0 0 0 -1.4800 0.0500 0.0000 C 0 0 0 0 0 0 0.2600 2.0600 0.0000 C 0 0 0 0 0 0 1.1300 1.5600 0.0000 C 0 0 0 0 0 0 1.1300 0.5600 0.0000 N 0 0 0 0 0 0 2.3500 -0.5400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 14 1 0 3 4 1 0 4 5 1 0 4 13 1 0 5 6 2 0 5 10 1 0 6 7 1 0 6 11 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 M END > (6756) R164038 > (6756) C11H13NO2 > (6756) 191.229766845703 > (6756) > (6756) 85 > (6756) D > (6756) 6 > (6756) MyriaScreenII > (6756) http://myriascreen.com/ > (6756) C(=O)(CC1c2c(cccc2)CCN1)O > (6756) 2-(1,2,3,4-tetrahydroisoquinolyl)acetic acid > (6756) 3 > (6756) 4 > (6756) 3 > (6756) -3.09040141105652 > (6756) 1.47803223133087 > (6756) 2 > (6756) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.2700 -1.1900 0.0000 O 0 0 0 0 0 0 -2.2700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.1800 0.2800 0.0000 C 0 0 0 0 0 0 -3.1800 1.0900 0.0000 C 0 0 0 0 0 0 -1.4100 1.0900 0.0000 C 0 0 0 0 0 0 -1.4100 0.2500 0.0000 C 0 0 0 0 0 0 -0.6400 -0.2000 0.0000 S 0 0 0 0 0 0 0.3000 0.3500 0.0000 C 0 0 0 0 0 0 0.3000 1.1900 0.0000 S 0 0 0 0 0 0 1.3100 -0.2400 0.0000 N 0 0 0 0 0 0 1.7800 0.5700 0.0000 C 0 0 0 0 0 0 2.7100 0.5700 0.0000 C 0 0 0 0 0 0 3.1800 -0.2400 0.0000 C 0 0 0 0 0 0 2.7100 -1.0400 0.0000 C 0 0 0 0 0 0 1.7800 -1.0400 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (6757) R164356 > (6757) C11H17NOS2 > (6757) 243.394119262695 > (6757) > (6757) 85 > (6757) E > (6757) 6 > (6757) MyriaScreenII > (6757) http://myriascreen.com/ > (6757) O=C1CCCC1SC(=S)N1CCCCC1 > (6757) 2-(piperidylthioxomethylthio)cyclopentan-1-one > (6757) 2 > (6757) 4 > (6757) 2 > (6757) -4.01406192779541 > (6757) 3.03779721260071 > (6757) 1 > (6757) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 0.0300 -0.8400 0.0000 O 0 0 0 0 0 0 -0.8700 -0.3200 0.0000 C 0 0 0 0 0 0 -0.8700 0.5900 0.0000 C 0 0 0 0 0 0 0.9300 0.5900 0.0000 C 0 0 0 0 0 0 0.9300 -0.3200 0.0000 C 0 0 0 0 0 0 1.4000 -0.8000 0.0000 C 0 0 0 0 0 0 1.4300 0.1800 0.0000 C 0 0 0 0 0 0 1.6700 1.0200 0.0000 N 0 0 0 0 0 0 2.7000 1.0200 0.0000 N 0 0 0 0 0 0 -1.6700 1.0600 0.0000 N 0 0 0 0 0 0 -2.7000 1.0600 0.0000 O 0 0 0 0 0 0 -1.6000 -1.0500 0.0000 C 0 0 0 0 0 0 -1.7700 0.2000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 12 1 0 2 13 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 8 2 0 5 6 1 0 5 7 1 0 8 9 1 0 10 11 1 0 M END > (6758) R164585 > (6758) C8H15N3O2 > (6758) 185.226119995117 > (6758) > (6758) 85 > (6758) F > (6758) 6 > (6758) MyriaScreenII > (6758) http://myriascreen.com/ > (6758) O1C(C(/C(C1(C)C)=N )=N\O)(C)C > (6758) > (6758) 5 > (6758) 4 > (6758) 1 > (6758) -2.77945804595947 > (6758) 0.692719995975494 > (6758) 2 > (6758) 3 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 1 0 0 0 0 0999 V2000 -2.6800 -0.5400 0.0000 O 0 0 0 0 0 0 -2.6800 0.4500 0.0000 C 0 0 0 0 0 0 -1.8300 0.9500 0.0000 C 0 0 0 0 0 0 -1.8200 1.9400 0.0000 C 0 0 0 0 0 0 -2.6800 2.4400 0.0000 C 0 0 0 0 0 0 -3.5300 1.9400 0.0000 C 0 0 0 0 0 0 -3.5300 0.9500 0.0000 C 0 0 0 0 0 0 -4.2200 2.3400 0.0000 O 0 0 0 0 0 0 -5.0700 1.8500 0.0000 C 0 0 0 0 0 0 -2.6800 3.2600 0.0000 O 0 0 0 0 0 0 -1.8300 3.7500 0.0000 C 0 0 0 0 0 0 -1.0400 0.4900 0.0000 C 0 0 1 0 0 0 -1.0400 1.4700 0.0000 H 0 0 0 0 0 0 -1.0400 -0.5000 0.0000 C 0 0 2 0 0 0 -1.0400 -1.4800 0.0000 H 0 0 0 0 0 0 -0.1900 -0.9900 0.0000 O 0 0 0 0 0 0 0.6700 -0.5000 0.0000 C 0 0 0 0 0 0 0.6700 0.4900 0.0000 C 0 0 0 0 0 0 -0.1900 0.9900 0.0000 C 0 0 0 0 0 0 -0.1900 1.7300 0.0000 O 0 0 0 0 0 0 1.5200 0.9900 0.0000 C 0 0 0 0 0 0 2.3800 0.4900 0.0000 C 0 0 0 0 0 0 2.3800 -0.5000 0.0000 C 0 0 0 0 0 0 3.3700 -1.0700 0.0000 O 0 0 0 0 0 0 3.3700 -2.1200 0.0000 C 0 0 2 0 0 0 3.3800 -2.7700 0.0000 H 0 0 0 0 0 0 1.5200 -2.1200 0.0000 C 0 0 0 0 0 0 1.5200 -0.9900 0.0000 C 0 0 0 0 0 0 4.0900 -2.8400 0.0000 C 0 0 0 0 0 0 5.0700 -2.8400 0.0000 C 0 0 0 0 0 0 4.0900 -3.7500 0.0000 C 0 0 0 0 0 0 -1.8300 -1.0300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 32 1 0 2 3 1 0 2 7 2 0 3 4 2 0 12 3 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 6 8 1 0 8 9 1 0 10 11 1 0 12 13 1 1 12 14 1 0 12 19 1 0 14 15 1 1 14 16 1 0 14 32 1 0 16 17 1 0 17 18 1 0 17 28 2 0 18 19 1 0 18 21 2 0 19 20 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 28 1 0 25 24 1 0 25 26 1 6 25 27 1 0 25 29 1 0 27 28 1 0 29 30 1 0 29 31 1 0 M END > (6759) R169366 > (6759) C23H24O6 > (6759) 396.439971923828 > (6759) > (6759) 85 > (6759) G > (6759) 6 > (6759) MyriaScreenII > (6759) http://myriascreen.com/ > (6759) O1C[C@H]2Oc3c(C(=O)[C@H]2c2cc(c(cc12)OC)OC)ccc1O[C@H](Cc31)C(C)C > (6759) (12aS,6aS,2R)-8,9-dimethoxy-2-(methylethyl)-1,2-dihydrochromano[3,4-b]furano[2 ,3-h]chroman-6-one > (6759) 6 > (6759) 4 > (6759) 2 > (6759) -5.16959142684937 > (6759) 4.69134521484375 > (6759) 6 > (6759) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.2000 1.3000 0.0000 C 0 0 0 0 0 0 0.2000 0.4400 0.0000 O 0 0 0 0 0 0 -0.8100 1.3000 0.0000 N 0 0 0 0 0 0 -0.8100 0.7200 0.0000 C 0 0 0 0 0 0 -1.9700 0.2900 0.0000 C 0 0 0 0 0 0 -1.9700 -0.5400 0.0000 C 0 0 0 0 0 0 -2.4200 -1.3100 0.0000 C 0 0 0 0 0 0 -1.6000 -1.0900 0.0000 C 0 0 0 0 0 0 -0.1700 -1.5300 0.0000 C 0 0 0 0 0 0 0.2900 -0.7200 0.0000 C 0 0 0 0 0 0 -0.5900 -0.9600 0.0000 C 0 0 0 0 0 0 0.2900 0.0800 0.0000 C 0 0 0 0 0 0 0.9400 -1.3500 0.0000 N 0 0 0 0 0 0 0.9700 -2.3600 0.0000 C 0 0 0 0 0 0 1.8200 -2.3400 0.0000 O 0 0 0 0 0 0 0.1700 -2.8400 0.0000 C 0 0 0 0 0 0 -1.6000 0.2600 0.0000 C 0 0 0 0 0 0 0.6700 2.1000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 18 1 0 3 4 1 0 4 5 1 0 4 12 1 0 4 17 1 0 5 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 8 17 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 M END > (6760) R169536 > (6760) C14H22N2O2 > (6760) 250.340957641602 > (6760) > (6760) 85 > (6760) H > (6760) 6 > (6760) MyriaScreenII > (6760) http://myriascreen.com/ > (6760) C(=O)(NC12CC3CC(CC(C3)(C2)NC(=O)C)C1)C > (6760) N-[3-(acetylamino)adamantanyl]acetamide > (6760) 4 > (6760) 4 > (6760) 2 > (6760) -3.72684693336487 > (6760) 2.42271590232849 > (6760) 2 > (6760) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 34 0 0 0 0 0 0 0 0999 V2000 2.6900 -1.1000 0.0000 S 0 0 0 0 0 0 3.6600 -0.8700 0.0000 N 0 0 0 0 0 0 4.3300 -1.6200 0.0000 C 0 0 0 0 0 0 4.0400 -2.5700 0.0000 N 0 0 0 0 0 0 4.7100 -3.3000 0.0000 C 0 0 0 0 0 0 5.6900 -3.0500 0.0000 C 0 0 0 0 0 0 5.9900 -2.1100 0.0000 C 0 0 0 0 0 0 5.3000 -1.3800 0.0000 N 0 0 0 0 0 0 6.9600 -1.9000 0.0000 C 0 0 0 0 0 0 4.4300 -4.2800 0.0000 C 0 0 0 0 0 0 1.7000 -1.3400 0.0000 C 0 0 0 0 0 0 1.4200 -2.2900 0.0000 C 0 0 0 0 0 0 0.4500 -2.5300 0.0000 C 0 0 0 0 0 0 -0.2300 -1.7900 0.0000 C 0 0 0 0 0 0 -1.2200 -2.0100 0.0000 N 0 0 0 0 0 0 -1.9000 -1.2700 0.0000 C 0 0 0 0 0 0 -1.6100 -0.3300 0.0000 C 0 0 0 0 0 0 -2.2800 0.4100 0.0000 O 0 0 0 0 0 0 -3.2600 0.2000 0.0000 C 0 0 0 0 0 0 -3.9400 0.9200 0.0000 C 0 0 0 0 0 0 -4.9200 0.7200 0.0000 C 0 0 0 0 0 0 -5.2000 -0.2300 0.0000 C 0 0 0 0 0 0 -4.5200 -0.9900 0.0000 C 0 0 0 0 0 0 -3.5400 -0.7500 0.0000 C 0 0 0 0 0 0 -6.1900 -0.4300 0.0000 Cl 0 0 0 0 0 0 -3.6400 1.8900 0.0000 Cl 0 0 0 0 0 0 -0.6300 -0.1100 0.0000 C 0 0 0 0 0 0 -2.8700 -1.4900 0.0000 O 0 0 0 0 0 0 0.0600 -0.8400 0.0000 C 0 0 0 0 0 0 1.0100 -0.6100 0.0000 C 0 0 0 0 0 0 2.4500 -0.1300 0.0000 O 0 0 0 0 0 0 2.9200 -2.0900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 31 2 0 1 32 2 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 2 0 7 8 1 0 7 9 1 0 11 12 2 0 11 30 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 29 1 0 15 16 1 0 16 17 1 0 16 28 2 0 17 18 1 0 17 27 1 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 20 26 1 0 21 22 1 0 22 23 2 0 22 25 1 0 23 24 1 0 29 30 2 0 M END > (6761) ST040866 > (6761) C21H20Cl2N4O4S > (6761) 495.385772705078 > (6761) > (6761) 85 > (6761) A > (6761) 7 > (6761) MyriaScreenII > (6761) http://myriascreen.com/ > (6761) S(Nc1nc(C)cc(n1)C)(c1ccc(NC(C(Oc2c(cc(cc2)Cl)Cl)C)=O)cc1)(=O)=O > (6761) 2-(2,4-dichlorophenoxy)-N-(4-{[(4,6-dimethylpyrimidin-2-yl)amino]sulfonyl}phen yl)propanamide > (6761) 8 > (6761) 4 > (6761) 3 > (6761) -5.11303663253784 > (6761) 3.78557682037354 > (6761) 4 > (6761) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 -2.1100 0.6300 0.0000 C 0 0 0 0 0 0 -1.9400 1.6300 0.0000 O 0 0 0 0 0 0 -1.2900 0.0000 0.0000 N 0 0 0 0 0 0 -0.3700 0.3600 0.0000 C 0 0 0 0 0 0 0.4000 -0.2500 0.0000 C 0 0 0 0 0 0 1.3100 0.0900 0.0000 N 0 0 0 0 0 0 2.1000 -0.5000 0.0000 C 0 0 0 0 0 0 1.9400 -1.4900 0.0000 O 0 0 0 0 0 0 3.0200 -0.1400 0.0000 C 0 0 0 0 0 0 3.7900 -0.8200 0.0000 O 0 0 0 0 0 0 4.7400 -0.4600 0.0000 C 0 0 0 0 0 0 4.9100 0.5000 0.0000 C 0 0 0 0 0 0 5.8400 0.8700 0.0000 C 0 0 0 0 0 0 6.6100 0.2200 0.0000 C 0 0 0 0 0 0 6.4500 -0.7600 0.0000 C 0 0 0 0 0 0 5.5000 -1.0900 0.0000 C 0 0 0 0 0 0 5.9900 1.9000 0.0000 C 0 0 0 0 0 0 -3.0100 0.2500 0.0000 C 0 0 0 0 0 0 -3.8200 0.8700 0.0000 O 0 0 0 0 0 0 -4.7700 0.4900 0.0000 C 0 0 0 0 0 0 -4.8900 -0.4900 0.0000 C 0 0 0 0 0 0 -5.8300 -0.8800 0.0000 C 0 0 0 0 0 0 -6.6100 -0.2600 0.0000 C 0 0 0 0 0 0 -6.5000 0.6900 0.0000 C 0 0 0 0 0 0 -5.5600 1.0800 0.0000 C 0 0 0 0 0 0 -5.9400 -1.9000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 18 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 18 19 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 22 26 1 0 23 24 1 0 24 25 2 0 M END > (6762) ST040880 > (6762) C20H24N2O4 > (6762) 356.421630859375 > (6762) > (6762) 85 > (6762) B > (6762) 7 > (6762) MyriaScreenII > (6762) http://myriascreen.com/ > (6762) C(=O)(NCCNC(=O)COc1cc(C)ccc1)COc1cc(C)ccc1 > (6762) 2-(3-methylphenoxy)-N-{2-[2-(3-methylphenoxy)acetylamino]ethyl}acetamide > (6762) 6 > (6762) 4 > (6762) 9 > (6762) -4.54182720184326 > (6762) 3.34786772727966 > (6762) 4 > (6762) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 1.7300 -0.1000 0.0000 N 0 0 0 0 0 0 2.6400 0.2800 0.0000 C 0 0 0 0 0 0 3.4400 -0.3200 0.0000 C 0 0 0 0 0 0 3.3200 -1.3000 0.0000 C 0 0 0 0 0 0 2.3900 -1.6900 0.0000 C 0 0 0 0 0 0 1.6000 -1.0700 0.0000 C 0 0 0 0 0 0 4.3600 0.0800 0.0000 C 0 0 0 0 0 0 4.4900 1.0600 0.0000 C 0 0 0 0 0 0 3.6900 1.6900 0.0000 C 0 0 0 0 0 0 2.7700 1.3000 0.0000 C 0 0 0 0 0 0 0.9100 0.5100 0.0000 C 0 0 0 0 0 0 -0.0200 0.1100 0.0000 C 0 0 0 0 0 0 -0.8100 0.7200 0.0000 O 0 0 0 0 0 0 -1.7200 0.3200 0.0000 C 0 0 0 0 0 0 -1.8500 -0.6500 0.0000 C 0 0 0 0 0 0 -2.7700 -1.0500 0.0000 C 0 0 0 0 0 0 -3.5600 -0.4400 0.0000 C 0 0 0 0 0 0 -3.4300 0.5400 0.0000 C 0 0 0 0 0 0 -2.5200 0.9300 0.0000 C 0 0 0 0 0 0 -4.4900 -0.8400 0.0000 C 0 0 0 0 0 0 1.0200 1.4900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 11 1 0 2 3 2 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 21 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (6763) ST040881 > (6763) C18H19NO2 > (6763) 281.354400634766 > (6763) > (6763) 85 > (6763) C > (6763) 7 > (6763) MyriaScreenII > (6763) http://myriascreen.com/ > (6763) N1(c2c(cccc2)CCC1)C(COc1ccc(cc1)C)=O > (6763) 2-(4-methylphenoxy)-1-(1,2,3,4-tetrahydroquinolyl)ethan-1-one > (6763) 3 > (6763) 4 > (6763) 2 > (6763) -4.86388063430786 > (6763) 4.95295906066895 > (6763) 2 > (6763) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.8000 0.0600 0.0000 C 0 0 0 0 0 0 -0.1300 -0.2600 0.0000 N 0 0 0 0 0 0 -0.9100 0.3400 0.0000 N 0 0 0 0 0 0 -1.8500 -0.0200 0.0000 C 0 0 0 0 0 0 -2.6000 0.6200 0.0000 N 0 0 0 0 0 0 -3.5400 0.2900 0.0000 C 0 0 0 0 0 0 -3.7100 -0.6900 0.0000 C 0 0 0 0 0 0 -4.6600 -1.0300 0.0000 C 0 0 0 0 0 0 -5.4200 -0.4100 0.0000 C 0 0 0 0 0 0 -5.2700 0.5900 0.0000 C 0 0 0 0 0 0 -4.3200 0.9200 0.0000 C 0 0 0 0 0 0 -2.0100 -1.0000 0.0000 O 0 0 0 0 0 0 1.5800 -0.6100 0.0000 N 0 0 0 0 0 0 2.5500 -0.2400 0.0000 C 0 0 0 0 0 0 2.7200 0.7200 0.0000 C 0 0 0 0 0 0 3.6500 1.0300 0.0000 C 0 0 0 0 0 0 4.4500 0.3900 0.0000 C 0 0 0 0 0 0 4.2600 -0.5800 0.0000 C 0 0 0 0 0 0 3.3100 -0.8900 0.0000 C 0 0 0 0 0 0 5.4200 0.7200 0.0000 C 0 0 0 0 0 0 0.9700 1.0300 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 21 2 0 2 3 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (6764) ST040887 > (6764) C15H16N4OS > (6764) 300.384399414063 > (6764) > (6764) 85 > (6764) D > (6764) 7 > (6764) MyriaScreenII > (6764) http://myriascreen.com/ > (6764) C(NNC(Nc1ccccc1)=O)(Nc1ccc(cc1)C)=S > (6764) N-({[(4-methylphenyl)amino]thioxomethyl}amino)(phenylamino)carboxamide > (6764) 5 > (6764) 4 > (6764) 1 > (6764) -3.6550030708313 > (6764) 2.06398582458496 > (6764) 1 > (6764) 4 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.5000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.5000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.5000 0.5000 0.0000 C 0 0 0 0 0 0 0.5000 0.5000 0.0000 C 0 0 0 0 0 0 1.2700 0.9400 0.0000 C 0 0 0 0 0 0 1.2700 1.9500 0.0000 C 0 0 0 0 0 0 2.1200 2.4500 0.0000 C 0 0 0 0 0 0 2.9800 1.9500 0.0000 C 0 0 0 0 0 0 2.9800 0.9400 0.0000 C 0 0 0 0 0 0 2.1200 0.4400 0.0000 C 0 0 0 0 0 0 3.8200 2.4300 0.0000 O 0 0 0 0 0 0 -1.2700 0.9400 0.0000 C 0 0 0 0 0 0 -1.2700 2.2500 0.0000 O 0 0 0 0 0 0 -2.1000 0.4600 0.0000 O 0 0 0 0 0 0 -1.2700 -0.9500 0.0000 C 0 0 0 0 0 0 -1.2700 -1.9500 0.0000 C 0 0 0 0 0 0 -2.1200 -2.4500 0.0000 C 0 0 0 0 0 0 -2.9800 -1.9500 0.0000 C 0 0 0 0 0 0 -2.9800 -0.9500 0.0000 C 0 0 0 0 0 0 -2.1200 -0.4400 0.0000 C 0 0 0 0 0 0 -3.8200 -2.4300 0.0000 O 0 0 0 0 0 0 1.2700 -0.9500 0.0000 C 0 0 0 0 0 0 1.2700 -2.2500 0.0000 O 0 0 0 0 0 0 2.1000 -0.4600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 4 1 0 1 22 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 12 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 12 13 2 0 12 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 22 23 2 0 22 24 1 0 M END > (6765) ST041018 > (6765) C18H16O6 > (6765) 328.321441650391 > (6765) > (6765) 85 > (6765) E > (6765) 7 > (6765) MyriaScreenII > (6765) http://myriascreen.com/ > (6765) C1(C([C@@H](C1[c@]1ccc(O)cc1)C(=O)O)[c@@]1ccc(cc1)O)[C@@](=O)O > (6765) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylic acid > (6765) 6 > (6765) 4 > (6765) 4 > (6765) -3.80918002128601 > (6765) 3.09581756591797 > (6765) 6 > (6765) 4 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 2.7500 0.0000 N 0 0 0 0 0 0 -3.0300 3.2500 0.0000 C 0 0 0 0 0 0 -3.9000 2.7500 0.0000 C 0 0 0 0 0 0 -3.9000 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 3.2500 0.0000 C 0 0 0 0 0 0 -0.4300 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 2.7500 0.0000 C 0 0 0 0 0 0 0.4300 3.2500 0.0000 C 0 0 0 0 0 0 2.1600 1.2500 0.0000 N 0 0 0 0 0 0 2.1600 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 O 0 0 0 0 0 0 3.0300 -0.2500 0.0000 N 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -2.7500 0.0000 C 0 0 0 0 0 0 3.0300 -3.2500 0.0000 C 0 0 0 0 0 0 2.1600 -2.7500 0.0000 C 0 0 0 0 0 0 2.1600 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -4.2500 0.0000 F 0 0 0 0 0 0 -1.3000 4.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 1 0 7 25 2 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 M END > (6766) ST041083 > (6766) C19H20FN3O2 > (6766) 341.385223388672 > (6766) > (6766) 85 > (6766) F > (6766) 7 > (6766) MyriaScreenII > (6766) http://myriascreen.com/ > (6766) C1CCCN(C1)C(c1ccc(cc1)NC(Nc1ccc(cc1)F)=O)=O > (6766) [(4-fluorophenyl)amino]-N-[4-(piperidylcarbonyl)phenyl]carboxamide > (6766) 5 > (6766) 4 > (6766) 0 > (6766) -4.70812225341797 > (6766) 4.26836824417114 > (6766) 2 > (6766) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 N 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 3.0000 0.0000 C 0 0 0 0 0 0 1.7300 3.5000 0.0000 C 0 0 0 0 0 0 2.6000 3.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 4.5000 0.0000 I 0 0 0 0 0 0 -0.8700 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 N 0 0 0 0 0 0 -0.8700 -3.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -4.0000 0.0000 C 0 0 0 0 0 0 0.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0.8700 -4.0000 0.0000 C 0 0 0 0 0 0 0.8700 -3.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 17 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 17 18 1 0 17 24 2 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (6767) ST041086 > (6767) C19H19IN2O2 > (6767) 434.276611328125 > (6767) > (6767) 85 > (6767) G > (6767) 7 > (6767) MyriaScreenII > (6767) http://myriascreen.com/ > (6767) c1cc(c(cc1)NC(c1cc(ccc1)I)=O)C(N1CCCCC1)=O > (6767) (3-iodophenyl)-N-[2-(piperidylcarbonyl)phenyl]carboxamide > (6767) 4 > (6767) 4 > (6767) 2 > (6767) -5.27513456344604 > (6767) 5.51688671112061 > (6767) 2 > (6767) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 0.0000 3.5000 0.0000 N 0 0 0 0 0 0 0.8100 4.0900 0.0000 C 0 0 0 0 0 0 0.5000 5.0400 0.0000 C 0 0 0 0 0 0 -0.5000 5.0400 0.0000 C 0 0 0 0 0 0 -0.8100 4.0900 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 0.5000 0.0000 N 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -3.5000 0.0000 I 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 14 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 13 2 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 11 12 1 0 14 15 1 0 15 16 1 0 15 23 2 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 18 22 1 0 19 20 2 0 20 21 1 0 M END > (6768) ST041096 > (6768) C18H17IN2O2 > (6768) 420.249725341797 > (6768) > (6768) 85 > (6768) H > (6768) 7 > (6768) MyriaScreenII > (6768) http://myriascreen.com/ > (6768) c1cc(c(cc1)C(N1CCCC1)=O)NC(c1cc(ccc1)I)=O > (6768) (3-iodophenyl)-N-[2-(pyrrolidinylcarbonyl)phenyl]carboxamide > (6768) 4 > (6768) 4 > (6768) 2 > (6768) -5.04348564147949 > (6768) 5.01916265487671 > (6768) 2 > (6768) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -2.2500 0.0000 O 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 O 0 0 0 0 0 0 0.0000 -0.7500 0.0000 N 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 2.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.7500 0.0000 O 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -2.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 21 2 0 2 3 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 19 2 0 12 13 2 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 15 17 2 0 18 19 1 0 M END > (6769) ST041101 > (6769) C16H15NO4 > (6769) 285.299438476563 > (6769) > (6769) 85 > (6769) A > (6769) 8 > (6769) MyriaScreenII > (6769) http://myriascreen.com/ > (6769) c1(oc(c(c(c1)C)C(Nc1ccc(cc1)C(C)=O)=O)C)=O > (6769) N-(4-acetylphenyl)(4,6-dimethyl-2-oxopyran-5-yl)carboxamide > (6769) 5 > (6769) 4 > (6769) 1 > (6769) -4.02553415298462 > (6769) 2.81129240989685 > (6769) 4 > (6769) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -3.5000 0.0000 C 0 0 0 0 0 0 1.3000 -4.0000 0.0000 C 0 0 0 0 0 0 2.1700 -3.5000 0.0000 C 0 0 0 0 0 0 2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 3.0300 -4.0000 0.0000 F 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 O 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 N 0 0 0 0 0 0 -1.3000 2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 3.5000 0.0000 C 0 0 0 0 0 0 -0.4300 4.0000 0.0000 O 0 0 0 0 0 0 0.4300 3.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 18 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 17 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 18 19 1 0 18 25 2 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (6770) ST041106 > (6770) C19H19FN2O3 > (6770) 342.369934082031 > (6770) > (6770) 85 > (6770) B > (6770) 8 > (6770) MyriaScreenII > (6770) http://myriascreen.com/ > (6770) c1cccc(c1N(C)C(c1ccc(cc1)F)=O)C(=O)N1CCOCC1 > (6770) (4-fluorophenyl)-N-methyl-N-[2-(morpholin-4-ylcarbonyl)phenyl]carboxamide > (6770) 5 > (6770) 4 > (6770) 1 > (6770) -4.37403345108032 > (6770) 2.55872368812561 > (6770) 3 > (6770) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 1.2600 -1.1200 0.0000 N 0 0 0 0 0 0 0.4900 -1.8000 0.0000 C 0 0 0 0 0 0 0.9000 -2.6900 0.0000 C 0 0 0 0 0 0 1.9300 -2.6000 0.0000 C 0 0 0 0 0 0 2.1100 -1.6200 0.0000 C 0 0 0 0 0 0 3.0500 -1.1700 0.0000 O 0 0 0 0 0 0 2.4700 -3.4100 0.0000 C 0 0 0 0 0 0 2.0700 -4.3100 0.0000 C 0 0 0 0 0 0 1.0800 -4.4000 0.0000 C 0 0 0 0 0 0 0.4900 -3.5900 0.0000 C 0 0 0 0 0 0 -0.4900 -1.5700 0.0000 O 0 0 0 0 0 0 1.2600 -0.1300 0.0000 C 0 0 0 0 0 0 0.4000 0.3600 0.0000 C 0 0 0 0 0 0 0.4000 1.3900 0.0000 N 0 0 0 0 0 0 -0.4500 1.8900 0.0000 C 0 0 0 0 0 0 -0.4500 2.9200 0.0000 C 0 0 0 0 0 0 0.4000 3.4100 0.0000 C 0 0 0 0 0 0 1.2600 2.9200 0.0000 C 0 0 0 0 0 0 1.2600 1.8900 0.0000 C 0 0 0 0 0 0 2.0200 1.2100 0.0000 C 0 0 0 0 0 0 2.2000 2.1500 0.0000 C 0 0 0 0 0 0 0.4000 4.4000 0.0000 C 0 0 0 0 0 0 -1.3000 3.4100 0.0000 C 0 0 0 0 0 0 -2.1500 2.9200 0.0000 C 0 0 0 0 0 0 -2.1500 1.8900 0.0000 C 0 0 0 0 0 0 -1.3000 1.3900 0.0000 C 0 0 0 0 0 0 -3.0500 1.3900 0.0000 C 0 0 0 0 0 0 -0.4500 -0.1300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 13 14 1 0 13 28 2 0 14 15 1 0 14 19 1 0 15 16 2 0 15 26 1 0 16 17 1 0 16 23 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 1 0 19 21 1 0 23 24 2 0 24 25 1 0 25 26 2 0 25 27 1 0 M END > (6771) ST041109 > (6771) C23H22N2O3 > (6771) 374.439361572266 > (6771) > (6771) 85 > (6771) C > (6771) 8 > (6771) MyriaScreenII > (6771) http://myriascreen.com/ > (6771) N1(C(c2ccccc2C1=O)=O)CC(N1c2c(ccc(c2)C)C(=CC1(C)C)C)=O > (6771) 2-[2-oxo-2-(2,2,4,7-tetramethyl(1,2-dihydroquinolyl))ethyl]benzo[c]azolidine-1 ,3-dione > (6771) 5 > (6771) 4 > (6771) 1 > (6771) -4.85295152664185 > (6771) 3.31951546669006 > (6771) 3 > (6771) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.4400 -1.9600 0.0000 S 0 0 0 0 0 0 -0.2300 -0.9900 0.0000 C 0 0 0 0 0 0 -1.1000 -0.4900 0.0000 N 0 0 0 0 0 0 -1.8300 -1.1600 0.0000 N 0 0 0 0 0 0 -1.4300 -2.0700 0.0000 C 0 0 0 0 0 0 -1.9400 -2.9400 0.0000 S 0 0 0 0 0 0 -2.9400 -2.9300 0.0000 C 0 0 0 0 0 0 -3.4400 -3.8000 0.0000 C 0 0 0 0 0 0 -2.9400 -4.6700 0.0000 C 0 0 0 0 0 0 -3.4400 -5.5300 0.0000 C 0 0 0 0 0 0 -4.4500 -5.5200 0.0000 C 0 0 0 0 0 0 -4.9500 -4.6600 0.0000 C 0 0 0 0 0 0 -4.4500 -3.8000 0.0000 C 0 0 0 0 0 0 0.6300 -0.4900 0.0000 S 0 0 0 0 0 0 0.6200 0.5100 0.0000 C 0 0 0 0 0 0 1.4800 1.0100 0.0000 C 0 0 0 0 0 0 1.4700 2.0100 0.0000 N 0 0 0 0 0 0 2.3400 2.5200 0.0000 C 0 0 0 0 0 0 2.3400 3.5300 0.0000 C 0 0 0 0 0 0 3.2100 4.0300 0.0000 C 0 0 0 0 0 0 4.0800 3.5300 0.0000 C 0 0 0 0 0 0 4.9500 4.0300 0.0000 O 0 0 0 0 0 0 4.9500 5.0300 0.0000 C 0 0 0 0 0 0 4.0900 5.5300 0.0000 C 0 0 0 0 0 0 3.2300 5.0400 0.0000 O 0 0 0 0 0 0 4.0700 2.5200 0.0000 C 0 0 0 0 0 0 3.2000 2.0200 0.0000 C 0 0 0 0 0 0 2.3500 0.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 28 2 0 17 18 1 0 18 19 2 0 18 27 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 26 27 2 0 M END > (6772) ST041157 > (6772) C19H17N3O3S3 > (6772) 431.560394287109 > (6772) > (6772) 85 > (6772) D > (6772) 8 > (6772) MyriaScreenII > (6772) http://myriascreen.com/ > (6772) s1c(nnc1SCc1ccccc1)SCC(Nc1cc2OCCOc2cc1)=O > (6772) N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[5-(phenylmethylthio)(1,3,4-thiadiazol -2-ylthio)]acetamide > (6772) 6 > (6772) 4 > (6772) 5 > (6772) -5.15630912780762 > (6772) 4.64670038223267 > (6772) 3 > (6772) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.8500 0.6900 0.0000 S 0 0 0 0 0 0 1.7900 0.3000 0.0000 C 0 0 0 0 0 0 2.4100 1.0300 0.0000 N 0 0 0 0 0 0 1.9100 1.9000 0.0000 N 0 0 0 0 0 0 0.9400 1.6800 0.0000 C 0 0 0 0 0 0 0.2600 2.4000 0.0000 S 0 0 0 0 0 0 -0.7000 2.1600 0.0000 C 0 0 0 0 0 0 -1.4000 2.8800 0.0000 C 0 0 0 0 0 0 -2.3700 2.6200 0.0000 C 0 0 0 0 0 0 -3.0600 3.3500 0.0000 C 0 0 0 0 0 0 -2.7800 4.3100 0.0000 C 0 0 0 0 0 0 -1.8300 4.5600 0.0000 C 0 0 0 0 0 0 -1.1300 3.8400 0.0000 C 0 0 0 0 0 0 -3.4700 5.0400 0.0000 O 0 0 0 0 0 0 -3.1800 5.9800 0.0000 C 0 0 0 0 0 0 2.0700 -0.6700 0.0000 S 0 0 0 0 0 0 1.3800 -1.4000 0.0000 C 0 0 0 0 0 0 1.6600 -2.3500 0.0000 C 0 0 0 0 0 0 0.9600 -3.0800 0.0000 C 0 0 0 0 0 0 1.2500 -4.0400 0.0000 C 0 0 0 0 0 0 2.2300 -4.2800 0.0000 C 0 0 0 0 0 0 2.5100 -5.2700 0.0000 C 0 0 0 0 0 0 3.4700 -5.5200 0.0000 O 0 0 0 0 0 0 1.7900 -5.9800 0.0000 O 0 0 0 0 0 0 2.9200 -3.5400 0.0000 C 0 0 0 0 0 0 2.6300 -2.5800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 26 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 25 1 0 22 23 2 0 22 24 1 0 25 26 2 0 M END > (6773) ST041182 > (6773) C18H16N2O3S3 > (6773) 404.534729003906 > (6773) > (6773) 85 > (6773) E > (6773) 8 > (6773) MyriaScreenII > (6773) http://myriascreen.com/ > (6773) s1c(nnc1SCc1ccc(cc1)OC)SCc1ccc(C(=O)O)cc1 > (6773) 4-({5-[(4-methoxyphenyl)methylthio]-1,3,4-thiadiazol-2-ylthio}methyl)benzoic a cid > (6773) 5 > (6773) 4 > (6773) 5 > (6773) -5.16871738433838 > (6773) 5.17249298095703 > (6773) 3 > (6773) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -1.3100 1.8700 0.0000 C 0 0 0 0 0 0 -2.1800 1.3600 0.0000 C 0 0 0 0 0 0 -2.1700 0.3600 0.0000 N 0 0 0 0 0 0 -1.3000 -0.1400 0.0000 C 0 0 0 0 0 0 -0.4400 0.3600 0.0000 N 0 0 0 0 0 0 -0.4400 1.3600 0.0000 C 0 0 0 0 0 0 0.4400 1.8700 0.0000 O 0 0 0 0 0 0 0.4200 -0.1400 0.0000 C 0 0 0 0 0 0 0.4200 -1.1400 0.0000 C 0 0 0 0 0 0 1.2800 -1.6400 0.0000 C 0 0 0 0 0 0 2.1500 -1.1400 0.0000 C 0 0 0 0 0 0 2.1600 -0.1400 0.0000 C 0 0 0 0 0 0 1.2900 0.3600 0.0000 C 0 0 0 0 0 0 3.0200 -1.6600 0.0000 C 0 0 0 0 0 0 -1.3000 -1.1400 0.0000 S 0 0 0 0 0 0 -2.1700 -1.6400 0.0000 C 0 0 0 0 0 0 -2.1600 -2.6500 0.0000 C 0 0 0 0 0 0 -1.2800 -3.1500 0.0000 N 0 0 0 0 0 0 -0.4200 -2.6500 0.0000 C 0 0 0 0 0 0 0.4500 -3.1500 0.0000 C 0 0 0 0 0 0 -1.2800 -4.1500 0.0000 C 0 0 0 0 0 0 -2.1500 -4.6500 0.0000 C 0 0 0 0 0 0 -3.0200 -3.1500 0.0000 O 0 0 0 0 0 0 -2.9200 2.0400 0.0000 S 0 0 0 0 0 0 -2.5200 2.9300 0.0000 C 0 0 0 0 0 0 -1.5300 2.8400 0.0000 C 0 0 0 0 0 0 -0.9600 3.6600 0.0000 C 0 0 0 0 0 0 -1.3900 4.5600 0.0000 C 0 0 0 0 0 0 -2.3800 4.6500 0.0000 C 0 0 0 0 0 0 -2.9500 3.8300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 24 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 23 2 0 18 19 1 0 18 21 1 0 19 20 1 0 21 22 1 0 24 25 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (6774) ST041186 > (6774) C23H27N3O2S2 > (6774) 441.618408203125 > (6774) > (6774) 85 > (6774) F > (6774) 8 > (6774) MyriaScreenII > (6774) http://myriascreen.com/ > (6774) c12c(nc(n(c1=O)c1ccc(cc1)C)SCC(N(CC)CC)=O)sc1c2CCCC1 > (6774) N,N-diethyl-2-[3-(4-methylphenyl)-4-oxo(3,5,6,7,8-pentahydrobenzo[b]thiopheno[ 2,3-d]pyrimidin-2-ylthio)]acetamide > (6774) 5 > (6774) 4 > (6774) 5 > (6774) -5.80628824234009 > (6774) 5.5693187713623 > (6774) 2 > (6774) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 0.2100 0.8200 0.0000 N 0 0 0 0 0 0 0.5400 1.7500 0.0000 C 0 0 0 0 0 0 1.5300 1.7300 0.0000 N 0 0 0 0 0 0 1.8200 0.8000 0.0000 N 0 0 0 0 0 0 1.0000 0.2200 0.0000 C 0 0 0 0 0 0 0.9900 -0.7900 0.0000 S 0 0 0 0 0 0 1.8600 -1.2900 0.0000 C 0 0 0 0 0 0 1.8400 -2.3000 0.0000 C 0 0 0 0 0 0 2.7200 -2.8000 0.0000 N 0 0 0 0 0 0 3.5800 -2.3000 0.0000 C 0 0 0 0 0 0 3.5700 -1.2900 0.0000 C 0 0 0 0 0 0 2.7200 -3.8100 0.0000 C 0 0 0 0 0 0 3.5800 -4.3100 0.0000 C 0 0 0 0 0 0 0.9800 -2.8000 0.0000 O 0 0 0 0 0 0 0.0100 2.5900 0.0000 C 0 0 0 0 0 0 -1.0000 2.5400 0.0000 C 0 0 0 0 0 0 -1.5400 3.3800 0.0000 C 0 0 0 0 0 0 -1.0700 4.2600 0.0000 N 0 0 0 0 0 0 -0.0800 4.3100 0.0000 C 0 0 0 0 0 0 0.4700 3.4700 0.0000 C 0 0 0 0 0 0 -0.7300 0.4900 0.0000 C 0 0 0 0 0 0 -1.4800 1.1400 0.0000 C 0 0 0 0 0 0 -2.4200 0.8300 0.0000 C 0 0 0 0 0 0 -2.6100 -0.1900 0.0000 C 0 0 0 0 0 0 -1.8500 -0.8300 0.0000 C 0 0 0 0 0 0 -0.9200 -0.4900 0.0000 C 0 0 0 0 0 0 -3.5600 -0.5500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 24 27 1 0 25 26 1 0 M END > (6775) ST041195 > (6775) C20H23N5OS > (6775) 381.501708984375 > (6775) > (6775) 85 > (6775) G > (6775) 8 > (6775) MyriaScreenII > (6775) http://myriascreen.com/ > (6775) n1(c(nnc1SCC(N(CC)CC)=O)c1ccncc1)c1ccc(cc1)C > (6775) N,N-diethyl-2-[4-(4-methylphenyl)-5-(4-pyridyl)(1,2,4-triazol-3-ylthio)]acetam ide > (6775) 6 > (6775) 4 > (6775) 5 > (6775) -5.00425577163696 > (6775) 3.75255656242371 > (6775) 1 > (6775) 0 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 0.0000 -7.7200 0.0000 N 0 0 0 0 0 0 0.1300 -8.7100 0.0000 C 0 0 0 0 0 0 -0.7500 -9.1500 0.0000 N 0 0 0 0 0 0 -1.4500 -8.4500 0.0000 N 0 0 0 0 0 0 -0.9900 -7.5600 0.0000 C 0 0 0 0 0 0 -1.3400 -6.6200 0.0000 S 0 0 0 0 0 0 -0.7000 -5.8600 0.0000 C 0 0 0 0 0 0 -1.0400 -4.9200 0.0000 C 0 0 0 0 0 0 -2.0300 -4.7400 0.0000 N 0 0 0 0 0 0 -2.3700 -3.7800 0.0000 C 0 0 0 0 0 0 -1.7200 -3.0200 0.0000 C 0 0 0 0 0 0 -2.0600 -2.0700 0.0000 C 0 0 0 0 0 0 -1.6000 -1.1800 0.0000 N 0 0 0 0 0 0 -2.3000 -0.4800 0.0000 N 0 0 0 0 0 0 -3.1800 -0.9100 0.0000 C 0 0 0 0 0 0 -3.0400 -1.9000 0.0000 C 0 0 0 0 0 0 -3.6800 -2.6700 0.0000 C 0 0 0 0 0 0 -3.3500 -3.6100 0.0000 C 0 0 0 0 0 0 -0.3800 -4.1500 0.0000 O 0 0 0 0 0 0 1.0300 -9.1400 0.0000 C 0 0 0 0 0 0 1.8500 -8.5700 0.0000 C 0 0 0 0 0 0 2.7500 -8.9900 0.0000 N 0 0 0 0 0 0 2.8400 -9.9900 0.0000 C 0 0 0 0 0 0 2.0200 -10.5700 0.0000 C 0 0 0 0 0 0 1.1100 -10.1400 0.0000 C 0 0 0 0 0 0 0.7400 -7.0600 0.0000 C 0 0 0 0 0 0 0.5500 -6.0800 0.0000 C 0 0 0 0 0 0 1.3100 -5.4200 0.0000 C 0 0 0 0 0 0 2.2500 -5.7400 0.0000 C 0 0 0 0 0 0 2.4400 -6.7300 0.0000 C 0 0 0 0 0 0 1.7000 -7.3800 0.0000 C 0 0 0 0 0 0 2.9900 -5.0500 0.0000 O 0 0 0 0 0 0 2.7800 -4.0700 0.0000 C 0 0 0 0 0 0 2.9100 -3.0700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 26 1 0 2 3 2 0 2 20 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 19 2 0 9 10 1 0 10 11 2 0 10 18 1 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 26 27 2 0 26 31 1 0 27 28 1 0 28 29 2 0 29 30 1 0 29 32 1 0 30 31 2 0 32 33 1 0 33 34 1 0 M END > (6776) ST041231 > (6776) C24H21N7O2S > (6776) 471.542724609375 > (6776) > (6776) 85 > (6776) H > (6776) 8 > (6776) MyriaScreenII > (6776) http://myriascreen.com/ > (6776) n1(c(nnc1SCC(Nc1cc2[nH]ncc2cc1)=O)c1cnccc1)c1ccc(cc1)OCC > (6776) N-(1H-indazol-6-yl)-2-[4-(4-ethoxyphenyl)-5-(3-pyridyl)(1,2,4-triazol-3-ylthio )]acetamide > (6776) 9 > (6776) 4 > (6776) 5 > (6776) -5.42284822463989 > (6776) 4.6960597038269 > (6776) 2 > (6776) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -1.4500 -1.4200 0.0000 N 0 0 0 0 0 0 -0.9600 -0.5700 0.0000 C 0 0 0 0 0 0 -1.4500 0.2800 0.0000 N 0 0 0 0 0 0 -2.4300 0.2800 0.0000 C 0 0 0 0 0 0 -2.9100 -0.5700 0.0000 C 0 0 0 0 0 0 -2.4300 -1.4200 0.0000 C 0 0 0 0 0 0 -2.9200 -2.2600 0.0000 C 0 0 0 0 0 0 -3.9100 -2.2600 0.0000 C 0 0 0 0 0 0 -4.3800 -1.4100 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5700 0.0000 C 0 0 0 0 0 0 -4.3800 0.2800 0.0000 C 0 0 0 0 0 0 -3.9100 1.1300 0.0000 C 0 0 0 0 0 0 -2.9100 1.1200 0.0000 C 0 0 0 0 0 0 -0.0500 -0.1200 0.0000 C 0 0 0 0 0 0 0.0100 0.8900 0.0000 C 0 0 0 0 0 0 0.9100 1.3500 0.0000 C 0 0 0 0 0 0 1.7500 0.7900 0.0000 C 0 0 0 0 0 0 2.6600 1.2400 0.0000 C 0 0 0 0 0 0 2.7100 2.2600 0.0000 O 0 0 0 0 0 0 3.4800 0.6800 0.0000 O 0 0 0 0 0 0 4.3800 1.1200 0.0000 C 0 0 0 0 0 0 1.7000 -0.2200 0.0000 C 0 0 0 0 0 0 0.7900 -0.6700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 23 2 0 15 16 2 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 18 20 1 0 20 21 1 0 22 23 1 0 M END > (6777) ST041319 > (6777) C19H16N2O2 > (6777) 304.348327636719 > (6777) > (6777) 85 > (6777) A > (6777) 9 > (6777) MyriaScreenII > (6777) http://myriascreen.com/ > (6777) N1C(Nc2c3c1cccc3ccc2)c1ccc(C(=O)OC)cc1 > (6777) methyl 4-(2,3-dihydroperimidin-2-yl)benzoate > (6777) 4 > (6777) 4 > (6777) 1 > (6777) -4.56939744949341 > (6777) 4.12190866470337 > (6777) 2 > (6777) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 34 0 0 0 0 0 0 0 0999 V2000 7.7600 2.7000 0.0000 N 0 0 0 0 0 0 7.4600 1.7800 0.0000 C 0 0 0 0 0 0 6.5100 1.5900 0.0000 N 0 0 0 0 0 0 6.1700 3.2200 0.0000 N 0 0 0 0 0 0 7.1100 3.4200 0.0000 C 0 0 0 0 0 0 7.4200 4.3400 0.0000 S 0 0 0 0 0 0 8.3600 4.5200 0.0000 C 0 0 0 0 0 0 8.6800 5.4300 0.0000 C 0 0 0 0 0 0 8.0300 6.1600 0.0000 N 0 0 0 0 0 0 7.8400 7.1900 0.0000 N 0 0 0 0 0 0 6.8900 7.5200 0.0000 C 0 0 0 0 0 0 6.1400 6.8700 0.0000 S 0 0 0 0 0 0 6.7000 8.5100 0.0000 N 0 0 0 0 0 0 7.4500 9.1600 0.0000 C 0 0 0 0 0 0 8.3800 9.5200 0.0000 C 0 0 0 0 0 0 9.6200 5.6100 0.0000 O 0 0 0 0 0 0 8.0900 1.0600 0.0000 C 0 0 0 0 0 0 7.8000 0.1600 0.0000 C 0 0 0 0 0 0 8.4400 -0.5700 0.0000 C 0 0 0 0 0 0 9.3800 -0.3800 0.0000 C 0 0 0 0 0 0 10.0300 -1.1100 0.0000 C 0 0 0 0 0 0 10.8000 -1.8600 0.0000 C 0 0 0 0 0 0 10.8200 -0.4300 0.0000 C 0 0 0 0 0 0 9.3100 -1.7900 0.0000 C 0 0 0 0 0 0 9.6900 0.5400 0.0000 C 0 0 0 0 0 0 9.0500 1.2600 0.0000 C 0 0 0 0 0 0 8.7000 2.9000 0.0000 C 0 0 0 0 0 0 9.0000 3.8100 0.0000 C 0 0 0 0 0 0 9.9500 4.0100 0.0000 C 0 0 0 0 0 0 10.6000 3.2900 0.0000 C 0 0 0 0 0 0 10.2900 2.3700 0.0000 C 0 0 0 0 0 0 9.3400 2.1700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 27 1 0 2 3 2 0 2 17 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 17 18 1 0 17 26 2 0 18 19 2 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 1 0 21 23 1 0 21 24 1 0 25 26 1 0 27 28 1 0 27 32 2 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 M END > (6778) ST041328 > (6778) C23H28N6OS2 > (6778) 468.647155761719 > (6778) > (6778) 85 > (6778) B > (6778) 9 > (6778) MyriaScreenII > (6778) http://myriascreen.com/ > (6778) n1(c(nnc1SCC(NNC(=S)NCC)=O)c1ccc(C(C)(C)C)cc1)c1ccccc1 > (6778) 2-{5-[4-(tert-butyl)phenyl]-4-phenyl(1,2,4-triazol-3-ylthio)}-N-{[(ethylamino) thioxomethyl]amino}acetamide > (6778) 7 > (6778) 4 > (6778) 5 > (6778) -5.27048063278198 > (6778) 4.34400844573975 > (6778) 1 > (6778) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 -2.6500 0.3100 0.0000 S 0 0 0 0 0 0 -1.3400 0.3300 0.0000 N 0 0 0 0 0 0 -0.8300 -0.5200 0.0000 C 0 0 0 0 0 0 0.1500 -0.5000 0.0000 C 0 0 0 0 0 0 0.6400 0.3700 0.0000 N 0 0 0 0 0 0 1.6100 0.3900 0.0000 C 0 0 0 0 0 0 2.1100 -0.4600 0.0000 C 0 0 0 0 0 0 3.1100 -0.4400 0.0000 N 0 0 0 0 0 0 3.5800 0.4200 0.0000 N 0 0 0 0 0 0 4.5800 0.4500 0.0000 C 0 0 0 0 0 0 5.0600 1.3200 0.0000 S 0 0 0 0 0 0 5.0900 -0.4100 0.0000 N 0 0 0 0 0 0 6.0900 -0.3900 0.0000 C 0 0 0 0 0 0 6.5700 0.4900 0.0000 C 0 0 0 0 0 0 1.6500 -1.3200 0.0000 O 0 0 0 0 0 0 0.1300 1.2000 0.0000 C 0 0 0 0 0 0 -0.8500 1.2000 0.0000 C 0 0 0 0 0 0 -3.6300 0.3000 0.0000 C 0 0 0 0 0 0 -4.1300 1.1300 0.0000 C 0 0 0 0 0 0 -5.1300 1.1100 0.0000 C 0 0 0 0 0 0 -5.5900 0.2500 0.0000 C 0 0 0 0 0 0 -5.0900 -0.5900 0.0000 C 0 0 0 0 0 0 -4.1000 -0.5800 0.0000 C 0 0 0 0 0 0 -6.5700 0.2500 0.0000 C 0 0 0 0 0 0 -2.6600 1.3000 0.0000 O 0 0 0 0 0 0 -2.6200 -0.7100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 25 2 0 1 26 2 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 16 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (6779) ST041333 > (6779) C16H25N5O3S2 > (6779) 399.538391113281 > (6779) > (6779) 85 > (6779) C > (6779) 9 > (6779) MyriaScreenII > (6779) http://myriascreen.com/ > (6779) S(N1CCN(CC1)CC(NNC(=S)NCC)=O)(c1ccc(cc1)C)(=O)=O > (6779) N-{[(ethylamino)thioxomethyl]amino}-2-{4-[(4-methylphenyl)sulfonyl]piperazinyl }acetamide > (6779) 8 > (6779) 4 > (6779) 3 > (6779) -3.51138281822205 > (6779) -0.121902495622635 > (6779) 3 > (6779) 3 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 -3.9000 0.3100 0.0000 S 0 0 0 0 0 0 -2.5900 0.3300 0.0000 N 0 0 0 0 0 0 -2.0900 -0.5200 0.0000 C 0 0 0 0 0 0 -1.1100 -0.5000 0.0000 C 0 0 0 0 0 0 -0.6100 0.3700 0.0000 N 0 0 0 0 0 0 0.3600 0.3900 0.0000 C 0 0 0 0 0 0 0.8600 -0.4600 0.0000 C 0 0 0 0 0 0 1.8500 -0.4400 0.0000 N 0 0 0 0 0 0 2.3200 0.4200 0.0000 N 0 0 0 0 0 0 3.3200 0.4500 0.0000 C 0 0 0 0 0 0 3.8400 -0.4100 0.0000 N 0 0 0 0 0 0 4.8300 -0.3900 0.0000 C 0 0 0 0 0 0 5.3500 -1.2500 0.0000 C 0 0 0 0 0 0 6.3500 -1.2200 0.0000 C 0 0 0 0 0 0 6.8300 -0.3500 0.0000 C 0 0 0 0 0 0 6.3200 0.5100 0.0000 C 0 0 0 0 0 0 5.3200 0.4900 0.0000 C 0 0 0 0 0 0 7.8300 -0.3200 0.0000 C 0 0 0 0 0 0 3.8000 1.3200 0.0000 S 0 0 0 0 0 0 0.3900 -1.3200 0.0000 O 0 0 0 0 0 0 -1.1200 1.2000 0.0000 C 0 0 0 0 0 0 -2.1100 1.2000 0.0000 C 0 0 0 0 0 0 -4.8800 0.3000 0.0000 C 0 0 0 0 0 0 -5.3900 1.1300 0.0000 C 0 0 0 0 0 0 -6.3800 1.1100 0.0000 C 0 0 0 0 0 0 -6.8500 0.2500 0.0000 C 0 0 0 0 0 0 -6.3500 -0.5900 0.0000 C 0 0 0 0 0 0 -5.3600 -0.5800 0.0000 C 0 0 0 0 0 0 -7.8300 0.2500 0.0000 C 0 0 0 0 0 0 -3.9200 1.3000 0.0000 O 0 0 0 0 0 0 -3.8700 -0.7100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 30 2 0 1 31 2 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 21 1 0 6 7 1 0 7 8 1 0 7 20 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 19 2 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 21 22 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 29 1 0 27 28 2 0 M END > (6780) ST041334 > (6780) C21H27N5O3S2 > (6780) 461.609283447266 > (6780) > (6780) 85 > (6780) D > (6780) 9 > (6780) MyriaScreenII > (6780) http://myriascreen.com/ > (6780) S(N1CCN(CC1)CC(NNC(Nc1ccc(cc1)C)=S)=O)(c1ccc(cc1)C)(=O)=O > (6780) N-({[(4-methylphenyl)amino]thioxomethyl}amino)-2-{4-[(4-methylphenyl)sulfonyl] piperazinyl}acetamide > (6780) 8 > (6780) 4 > (6780) 2 > (6780) -4.34534740447998 > (6780) 1.51797342300415 > (6780) 3 > (6780) 3 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 0 0 0 0 0 0999 V2000 -0.8800 -0.7900 0.0000 C 0 0 0 0 0 0 0.0100 -0.6900 0.0000 C 0 0 0 0 0 0 -0.1600 0.8700 0.0000 C 0 0 0 0 0 0 -1.0500 0.7800 0.0000 C 0 0 0 0 0 0 -1.4100 -0.0400 0.0000 C 0 0 0 0 0 0 -2.3600 -0.1300 0.0000 O 0 0 0 0 0 0 -1.5900 1.5000 0.0000 C 0 0 0 0 0 0 -1.2200 2.3400 0.0000 C 0 0 0 0 0 0 -0.3300 2.4400 0.0000 C 0 0 0 0 0 0 0.2000 1.6900 0.0000 C 0 0 0 0 0 0 0.3500 -1.1600 0.0000 O 0 0 0 0 0 0 -0.3700 -1.5700 0.0000 C 0 0 0 0 0 0 0.5700 -1.5700 0.0000 C 0 0 0 0 0 0 1.0400 -2.3900 0.0000 O 0 0 0 0 0 0 1.0400 -0.7100 0.0000 N 0 0 0 0 0 0 2.0100 -0.7100 0.0000 C 0 0 0 0 0 0 2.5000 0.1400 0.0000 C 0 0 0 0 0 0 3.4800 0.1400 0.0000 C 0 0 0 0 0 0 3.9700 1.0300 0.0000 C 0 0 0 0 0 0 3.4800 1.8900 0.0000 C 0 0 0 0 0 0 2.5000 1.8900 0.0000 C 0 0 0 0 0 0 2.0100 1.0300 0.0000 C 0 0 0 0 0 0 2.5800 -1.6000 0.0000 C 0 0 0 0 0 0 3.5800 -1.6000 0.0000 C 0 0 0 0 0 0 4.0600 -2.4500 0.0000 C 0 0 0 0 0 0 3.5500 -3.3100 0.0000 C 0 0 0 0 0 0 2.5800 -3.3100 0.0000 C 0 0 0 0 0 0 2.0700 -2.4200 0.0000 C 0 0 0 0 0 0 -2.7200 -1.0500 0.0000 C 0 0 0 0 0 0 -3.3100 -0.2900 0.0000 C 0 0 0 0 0 0 -4.2700 -0.4000 0.0000 C 0 0 0 0 0 0 -4.6600 -1.2900 0.0000 C 0 0 0 0 0 0 -4.0800 -2.0600 0.0000 C 0 0 0 0 0 0 -3.1100 -1.9600 0.0000 C 0 0 0 0 0 0 -5.6200 -1.4100 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 1 29 1 0 2 3 1 0 2 11 2 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 16 23 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 29 30 2 0 29 34 1 0 30 31 1 0 31 32 2 0 32 33 1 0 32 35 1 0 33 34 2 0 M END > (6781) ST041660 > (6781) C30H22ClNO3 > (6781) 479.962310791016 > (6781) > (6781) 85 > (6781) E > (6781) 9 > (6781) MyriaScreenII > (6781) http://myriascreen.com/ > (6781) C1(C(c2ccccc2C1=O)=O)(CC(NC(c1ccccc1)c1ccccc1)=O)c1ccc(cc1)Cl > (6781) N-(diphenylmethyl)-2-[2-(4-chlorophenyl)-1,3-dioxo(2-hydrocyclopenta[3,4-a]ben zen-2-yl)]acetamide > (6781) 4 > (6781) 3 > (6781) 3 > (6781) -6.27294540405273 > (6781) 6.84922695159912 > (6781) 3 > (6781) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.1900 1.5800 0.0000 C 0 0 0 0 0 0 1.1800 1.5700 0.0000 C 0 0 0 0 0 0 1.6400 0.7000 0.0000 C 0 0 0 0 0 0 1.1100 -0.1600 0.0000 C 0 0 0 0 0 0 1.5700 -1.0300 0.0000 C 0 0 0 0 0 0 2.5700 -1.0500 0.0000 C 0 0 0 0 0 0 3.0600 -0.2300 0.0000 C 0 0 0 0 0 0 2.6300 0.6800 0.0000 C 0 0 0 0 0 0 1.7100 2.4100 0.0000 O 0 0 0 0 0 0 -0.3600 2.4100 0.0000 N 0 0 0 0 0 0 -1.3100 2.1000 0.0000 C 0 0 0 0 0 0 -1.3100 1.0900 0.0000 C 0 0 0 0 0 0 -2.1700 0.5700 0.0000 C 0 0 0 0 0 0 -3.0600 1.0600 0.0000 C 0 0 0 0 0 0 -3.0600 2.1300 0.0000 C 0 0 0 0 0 0 -2.1700 2.6100 0.0000 C 0 0 0 0 0 0 -0.3600 0.7800 0.0000 N 0 0 0 0 0 0 -0.0100 -0.1700 0.0000 C 0 0 0 0 0 0 -0.6800 -0.9200 0.0000 C 0 0 0 0 0 0 -0.3300 -1.8400 0.0000 O 0 0 0 0 0 0 -0.9900 -2.6100 0.0000 C 0 0 0 0 0 0 -1.6500 -0.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 17 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 17 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 22 2 0 20 21 1 0 M END > (6782) ST041712 > (6782) C17H16N2O3 > (6782) 296.325714111328 > (6782) > (6782) 85 > (6782) F > (6782) 9 > (6782) MyriaScreenII > (6782) http://myriascreen.com/ > (6782) c1(n(c2ccccc2n1)CC(=O)OC)C(c1ccccc1)O > (6782) methyl 2-[2-(hydroxyphenylmethyl)benzimidazolyl]acetate > (6782) 5 > (6782) 4 > (6782) 5 > (6782) -4.33270740509033 > (6782) 3.22355103492737 > (6782) 3 > (6782) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -3.9400 -2.1400 0.0000 N 0 0 0 0 0 0 -2.9500 -1.9100 0.0000 C 0 0 0 0 0 0 -2.8400 -0.9200 0.0000 C 0 0 0 0 0 0 -3.7900 -0.5300 0.0000 C 0 0 0 0 0 0 -4.4400 -1.2700 0.0000 C 0 0 0 0 0 0 -5.4300 -1.1100 0.0000 C 0 0 0 0 0 0 -5.7700 -0.1300 0.0000 C 0 0 0 0 0 0 -5.0900 0.6100 0.0000 C 0 0 0 0 0 0 -4.1100 0.3900 0.0000 C 0 0 0 0 0 0 -2.0000 -0.4200 0.0000 C 0 0 0 0 0 0 -1.1300 -0.9300 0.0000 C 0 0 0 0 0 0 -0.2400 -0.4500 0.0000 N 0 0 0 0 0 0 0.5800 -0.9300 0.0000 C 0 0 0 0 0 0 1.4600 -0.4500 0.0000 C 0 0 0 0 0 0 1.4600 0.5100 0.0000 C 0 0 0 0 0 0 2.3200 0.9900 0.0000 C 0 0 0 0 0 0 3.1900 0.5200 0.0000 C 0 0 0 0 0 0 4.0800 1.0600 0.0000 N 0 0 0 0 0 0 4.9200 0.5900 0.0000 C 0 0 0 0 0 0 5.7700 1.1000 0.0000 C 0 0 0 0 0 0 4.0900 2.1500 0.0000 C 0 0 0 0 0 0 3.1500 2.5400 0.0000 C 0 0 0 0 0 0 3.1900 -0.4700 0.0000 C 0 0 0 0 0 0 2.3200 -0.9200 0.0000 C 0 0 0 0 0 0 -2.1700 -2.5400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 25 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 24 2 0 15 16 2 0 16 17 1 0 17 18 1 0 17 23 2 0 18 19 1 0 18 21 1 0 19 20 1 0 21 22 1 0 23 24 1 0 M END > (6783) ST041869 > (6783) C22H29N3 > (6783) 335.492492675781 > (6783) (COOH)2 > (6783) 85 > (6783) G > (6783) 9 > (6783) MyriaScreenII > (6783) http://myriascreen.com/ > (6783) [nH]1c(c(CCNCc2ccc(cc2)N(CC)CC)c2c1cccc2)C > (6783) diethyl[4-({[2-(2-methylindol-3-yl)ethyl]amino}methyl)phenyl]amine > (6783) 3 > (6783) 3 > (6783) 6 > (6783) -5.65533494949341 > (6783) 6.44943571090698 > (6783) 0 > (6783) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.6800 -1.9500 0.0000 S 0 0 0 0 0 0 -2.0900 -1.1200 0.0000 N 0 0 0 0 0 0 -2.6900 -0.3000 0.0000 C 0 0 0 0 0 0 -3.6500 -0.6300 0.0000 C 0 0 0 0 0 0 -3.6500 -1.6400 0.0000 C 0 0 0 0 0 0 -4.5300 -2.1400 0.0000 C 0 0 0 0 0 0 -5.4100 -1.6400 0.0000 C 0 0 0 0 0 0 -5.4100 -0.6300 0.0000 C 0 0 0 0 0 0 -4.5300 -0.1200 0.0000 C 0 0 0 0 0 0 -2.3900 0.6500 0.0000 N 0 0 0 0 0 0 -1.5200 1.1500 0.0000 C 0 0 0 0 0 0 -0.6600 0.6500 0.0000 C 0 0 0 0 0 0 0.2100 1.1500 0.0000 C 0 0 0 0 0 0 1.0800 0.6500 0.0000 O 0 0 0 0 0 0 1.9500 1.1500 0.0000 C 0 0 0 0 0 0 2.8100 0.6500 0.0000 C 0 0 0 0 0 0 3.6800 1.1500 0.0000 C 0 0 0 0 0 0 4.5400 0.6500 0.0000 C 0 0 0 0 0 0 5.4100 1.1500 0.0000 C 0 0 0 0 0 0 5.4100 2.1500 0.0000 C 0 0 0 0 0 0 4.5400 2.6500 0.0000 C 0 0 0 0 0 0 3.6800 2.1500 0.0000 C 0 0 0 0 0 0 2.8100 -0.3500 0.0000 Cl 0 0 0 0 0 0 1.9500 2.1500 0.0000 O 0 0 0 0 0 0 -1.9200 -2.3400 0.0000 O 0 0 0 0 0 0 -3.3800 -2.6500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 25 2 0 1 26 2 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 24 2 0 16 17 1 0 16 23 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (6784) ST041919 > (6784) C18H17ClN2O4S > (6784) 392.862762451172 > (6784) > (6784) 85 > (6784) H > (6784) 9 > (6784) MyriaScreenII > (6784) http://myriascreen.com/ > (6784) S1(N=C(NCCCOC(C(c2ccccc2)Cl)=O)c2c1cccc2)(=O)=O > (6784) 3-[(1,1-dioxobenzo[d]1,2-thiazolin-3-yl)amino]propyl 2-chloro-2-phenylacetate > (6784) 6 > (6784) 4 > (6784) 6 > (6784) -5.06860637664795 > (6784) 4.65711975097656 > (6784) 4 > (6784) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.2000 1.5200 0.0000 N 0 0 0 0 0 0 -1.0200 2.1100 0.0000 C 0 0 0 0 0 0 -1.8200 1.5400 0.0000 C 0 0 0 0 0 0 -1.5200 0.5800 0.0000 C 0 0 0 0 0 0 -0.5200 0.5700 0.0000 C 0 0 0 0 0 0 -0.0200 -0.2800 0.0000 C 0 0 0 0 0 0 -0.5200 -1.1600 0.0000 C 0 0 0 0 0 0 -1.5200 -1.1600 0.0000 C 0 0 0 0 0 0 -2.0200 -0.2800 0.0000 C 0 0 0 0 0 0 -2.7800 1.8500 0.0000 C 0 0 0 0 0 0 -3.6900 2.1400 0.0000 N 0 0 0 0 0 0 0.7400 1.8300 0.0000 C 0 0 0 0 0 0 1.4800 1.1600 0.0000 C 0 0 0 0 0 0 2.4400 1.4600 0.0000 N 0 0 0 0 0 0 3.1800 0.7800 0.0000 C 0 0 0 0 0 0 2.9600 -0.1900 0.0000 C 0 0 0 0 0 0 2.0000 -0.4800 0.0000 C 0 0 0 0 0 0 1.7800 -1.4700 0.0000 C 0 0 0 0 0 0 2.5200 -2.1400 0.0000 C 0 0 0 0 0 0 3.4800 -1.8400 0.0000 C 0 0 0 0 0 0 3.6900 -0.8600 0.0000 C 0 0 0 0 0 0 1.2700 0.1800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 3 0 12 13 1 0 13 14 1 0 13 22 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (6785) ST041928 > (6785) C18H15N3O > (6785) 289.336730957031 > (6785) > (6785) 85 > (6785) A > (6785) 10 > (6785) MyriaScreenII > (6785) http://myriascreen.com/ > (6785) n1(cc(C#N)c2c1cccc2)CC(NCc1ccccc1)=O > (6785) 2-(3-cyanoindolyl)-N-benzylacetamide > (6785) 4 > (6785) 4 > (6785) 3 > (6785) -4.48230934143066 > (6785) 3.67160177230835 > (6785) 1 > (6785) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -2.9000 -2.6700 0.0000 C 0 0 0 0 0 0 -3.4000 -3.5400 0.0000 C 0 0 0 0 0 0 -2.9900 -4.4600 0.0000 O 0 0 0 0 0 0 -3.7400 -5.1200 0.0000 C 0 0 0 0 0 0 -4.6000 -4.6200 0.0000 C 0 0 0 0 0 0 -4.3900 -3.6400 0.0000 C 0 0 0 0 0 0 -1.9000 -2.6700 0.0000 N 0 0 0 0 0 0 -1.4000 -1.8100 0.0000 C 0 0 0 0 0 0 -1.9000 -0.9400 0.0000 C 0 0 0 0 0 0 -1.4000 -0.0800 0.0000 C 0 0 0 0 0 0 -0.4000 -0.0800 0.0000 C 0 0 0 0 0 0 0.1000 0.7900 0.0000 N 0 0 0 0 0 0 1.1000 0.7900 0.0000 C 0 0 0 0 0 0 1.6000 -0.0800 0.0000 O 0 0 0 0 0 0 1.6000 1.6600 0.0000 C 0 0 0 0 0 0 2.6000 1.6600 0.0000 O 0 0 0 0 0 0 3.1000 2.5200 0.0000 C 0 0 0 0 0 0 4.1000 2.5200 0.0000 C 0 0 0 0 0 0 4.6000 3.3900 0.0000 C 0 0 0 0 0 0 4.1000 4.2600 0.0000 C 0 0 0 0 0 0 3.1000 4.2600 0.0000 C 0 0 0 0 0 0 2.6000 3.3900 0.0000 C 0 0 0 0 0 0 1.6000 3.3900 0.0000 C 0 0 0 0 0 0 4.6000 5.1200 0.0000 Br 0 0 0 0 0 0 4.6000 1.6600 0.0000 Br 0 0 0 0 0 0 0.1000 -0.9400 0.0000 C 0 0 0 0 0 0 -0.4000 -1.8100 0.0000 C 0 0 0 0 0 0 -3.4000 -1.8100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 28 2 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 8 27 2 0 9 10 2 0 10 11 1 0 11 12 1 0 11 26 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 18 25 1 0 19 20 1 0 20 21 2 0 20 24 1 0 21 22 1 0 22 23 1 0 26 27 1 0 M END > (6786) ST041962 > (6786) C20H16Br2N2O4 > (6786) 508.166107177734 > (6786) > (6786) 85 > (6786) B > (6786) 10 > (6786) MyriaScreenII > (6786) http://myriascreen.com/ > (6786) C(c1occc1)(Nc1ccc(NC(=O)COc2c(cc(Br)cc2C)Br)cc1)=O > (6786) 2-(2,4-dibromo-6-methylphenoxy)-N-[4-(2-furylcarbonylamino)phenyl]acetamide > (6786) 6 > (6786) 3 > (6786) 4 > (6786) -4.92147970199585 > (6786) 4.33148765563965 > (6786) 4 > (6786) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 2.7900 -0.0300 0.0000 C 0 0 0 0 0 0 3.7000 -0.4400 0.0000 O 0 0 0 0 0 0 4.3700 0.3000 0.0000 C 0 0 0 0 0 0 3.8700 1.1700 0.0000 C 0 0 0 0 0 0 2.9000 0.9600 0.0000 C 0 0 0 0 0 0 4.3700 2.0300 0.0000 C 0 0 0 0 0 0 5.3700 2.0300 0.0000 C 0 0 0 0 0 0 5.8700 1.1700 0.0000 C 0 0 0 0 0 0 5.3700 0.3000 0.0000 C 0 0 0 0 0 0 1.9200 -0.5300 0.0000 C 0 0 0 0 0 0 1.0600 -0.0300 0.0000 N 0 0 0 0 0 0 0.1900 -0.5300 0.0000 C 0 0 0 0 0 0 -0.6800 -0.0300 0.0000 C 0 0 0 0 0 0 -1.5400 -0.5300 0.0000 C 0 0 0 0 0 0 -2.4100 -0.0300 0.0000 N 0 0 0 0 0 0 -3.2700 -0.5300 0.0000 C 0 0 0 0 0 0 -3.2700 -1.5300 0.0000 O 0 0 0 0 0 0 -4.1400 -0.0400 0.0000 C 0 0 0 0 0 0 -5.0100 -0.5400 0.0000 C 0 0 0 0 0 0 -5.8700 -0.0400 0.0000 C 0 0 0 0 0 0 -1.5400 -1.5300 0.0000 C 0 0 0 0 0 0 -0.6800 -2.0300 0.0000 C 0 0 0 0 0 0 0.1900 -1.5300 0.0000 C 0 0 0 0 0 0 1.9200 -1.5300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 10 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 10 24 2 0 11 12 1 0 12 13 1 0 12 23 2 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 21 22 2 0 22 23 1 0 M END > (6787) ST041965 > (6787) C19H18N2O3 > (6787) 322.363586425781 > (6787) > (6787) 85 > (6787) C > (6787) 10 > (6787) MyriaScreenII > (6787) http://myriascreen.com/ > (6787) c1(oc2ccccc2c1)C(Nc1cc(NC(=O)CCC)ccc1)=O > (6787) N-[3-(benzo[d]furan-2-ylcarbonylamino)phenyl]butanamide > (6787) 5 > (6787) 4 > (6787) 3 > (6787) -4.54155349731445 > (6787) 4.00089645385742 > (6787) 3 > (6787) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 1.2200 0.3500 0.0000 C 0 0 0 0 0 0 0.3600 0.8500 0.0000 N 0 0 0 0 0 0 -0.5100 0.3500 0.0000 C 0 0 0 0 0 0 -0.5100 -0.6500 0.0000 C 0 0 0 0 0 0 -1.3800 -1.1500 0.0000 C 0 0 0 0 0 0 -2.2400 -0.6500 0.0000 C 0 0 0 0 0 0 -3.1000 -1.1500 0.0000 N 0 0 0 0 0 0 -4.0200 -0.7400 0.0000 C 0 0 0 0 0 0 -4.6800 -1.4800 0.0000 C 0 0 0 0 0 0 -4.1800 -2.3500 0.0000 C 0 0 0 0 0 0 -3.2100 -2.1400 0.0000 C 0 0 0 0 0 0 -2.2400 0.3500 0.0000 C 0 0 0 0 0 0 -1.3800 0.8600 0.0000 C 0 0 0 0 0 0 2.0900 0.8500 0.0000 C 0 0 0 0 0 0 2.9500 0.3500 0.0000 C 0 0 0 0 0 0 3.8200 0.8500 0.0000 C 0 0 0 0 0 0 3.8200 1.8500 0.0000 C 0 0 0 0 0 0 2.9500 2.3500 0.0000 C 0 0 0 0 0 0 2.0900 1.8500 0.0000 C 0 0 0 0 0 0 4.6800 2.3500 0.0000 Br 0 0 0 0 0 0 1.2200 -0.6500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 21 2 0 2 3 1 0 3 4 2 0 3 13 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 12 1 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 2 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 M END > (6788) ST041984 > (6788) C17H17BrN2O > (6788) 345.238861083984 > (6788) > (6788) 85 > (6788) D > (6788) 10 > (6788) MyriaScreenII > (6788) http://myriascreen.com/ > (6788) C(Nc1ccc(N2CCCC2)cc1)(c1ccc(Br)cc1)=O > (6788) (4-bromophenyl)-N-(4-pyrrolidinylphenyl)carboxamide > (6788) 3 > (6788) 4 > (6788) 0 > (6788) -4.85140562057495 > (6788) 5.08481168746948 > (6788) 1 > (6788) 1 $$$$ 12131116032D http://www.chemnavigator.com 36 39 0 0 0 0 0 0 0 0999 V2000 -1.1500 2.5600 0.0000 C 0 0 0 0 0 0 -1.0300 1.5700 0.0000 C 0 0 0 0 0 0 -1.9400 1.1500 0.0000 N 0 0 0 0 0 0 -2.6200 1.8900 0.0000 N 0 0 0 0 0 0 -2.1300 2.7500 0.0000 C 0 0 0 0 0 0 -2.5400 3.6500 0.0000 O 0 0 0 0 0 0 -2.1400 0.1700 0.0000 C 0 0 0 0 0 0 -3.0900 -0.1500 0.0000 C 0 0 0 0 0 0 -3.2900 -1.1300 0.0000 C 0 0 0 0 0 0 -4.2300 -1.4500 0.0000 C 0 0 0 0 0 0 -4.6100 -2.4300 0.0000 F 0 0 0 0 0 0 -5.1000 -1.7300 0.0000 F 0 0 0 0 0 0 -5.1100 -0.9000 0.0000 F 0 0 0 0 0 0 -2.5400 -1.8000 0.0000 C 0 0 0 0 0 0 -1.5900 -1.4800 0.0000 C 0 0 0 0 0 0 -1.3900 -0.4900 0.0000 C 0 0 0 0 0 0 -0.1600 1.0800 0.0000 O 0 0 0 0 0 0 -0.4200 3.2400 0.0000 C 0 0 0 0 0 0 0.5400 2.9500 0.0000 C 0 0 0 0 0 0 0.8600 2.0000 0.0000 O 0 0 0 0 0 0 1.8600 2.0100 0.0000 C 0 0 0 0 0 0 2.1500 2.9700 0.0000 C 0 0 0 0 0 0 1.3300 3.5400 0.0000 C 0 0 0 0 0 0 2.4700 1.2200 0.0000 C 0 0 0 0 0 0 3.4600 1.3400 0.0000 C 0 0 0 0 0 0 4.0600 0.5400 0.0000 C 0 0 0 0 0 0 3.6800 -0.3800 0.0000 C 0 0 0 0 0 0 4.2800 -1.1800 0.0000 S 0 0 0 0 0 0 4.8700 -1.9400 0.0000 N 0 0 0 0 0 0 4.4900 -2.8600 0.0000 C 0 0 0 0 0 0 5.1100 -3.6500 0.0000 O 0 0 0 0 0 0 3.5000 -3.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.8000 0.0000 O 0 0 0 0 0 0 5.0700 -0.5400 0.0000 O 0 0 0 0 0 0 2.6800 -0.5100 0.0000 C 0 0 0 0 0 0 2.0800 0.2900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 2 0 2 3 1 0 2 17 2 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 1 0 7 16 2 0 8 9 2 0 9 10 1 0 9 14 1 0 10 11 1 0 10 12 1 0 10 13 1 0 14 15 2 0 15 16 1 0 18 19 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 24 25 2 0 24 36 1 0 25 26 1 0 26 27 2 0 27 28 1 0 27 35 1 0 28 29 1 0 28 33 2 0 28 34 2 0 29 30 1 0 30 31 2 0 30 32 1 0 35 36 2 0 M END > (6789) ST042014 > (6789) C23H16F3N3O6S > (6789) 519.457885742188 > (6789) > (6789) 85 > (6789) E > (6789) 10 > (6789) MyriaScreenII > (6789) http://myriascreen.com/ > (6789) C1(/C(N(c2cc(C(F)(F)F)ccc2)NC1=O)=O)=C/c1oc(c2ccc(S(NC(=O)C)(=O)=O)cc2)cc1 > (6789) N-({4-[5-({3,5-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2-diazolidin-4-ylidene}me thyl)-2-furyl]phenyl}sulfonyl)acetamide > (6789) 9 > (6789) 3 > (6789) 1 > (6789) -4.49725866317749 > (6789) 1.81692326068878 > (6789) 6 > (6789) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.0300 0.4100 0.0000 C 0 0 0 0 0 0 -2.5600 1.2700 0.0000 C 0 0 0 0 0 0 -3.5500 1.2400 0.0000 N 0 0 0 0 0 0 -4.0300 0.3600 0.0000 C 0 0 0 0 0 0 -3.5000 -0.5000 0.0000 N 0 0 0 0 0 0 -2.5100 -0.4700 0.0000 C 0 0 0 0 0 0 -1.9800 -1.3200 0.0000 O 0 0 0 0 0 0 -5.0300 0.3300 0.0000 S 0 0 0 0 0 0 -2.0700 2.1500 0.0000 O 0 0 0 0 0 0 -1.0300 0.4300 0.0000 C 0 0 0 0 0 0 -0.5100 -0.4200 0.0000 C 0 0 0 0 0 0 0.4900 -0.3900 0.0000 C 0 0 0 0 0 0 1.0100 -1.2500 0.0000 C 0 0 0 0 0 0 2.0200 -1.2200 0.0000 O 0 0 0 0 0 0 2.5000 -0.3400 0.0000 C 0 0 0 0 0 0 3.5000 -0.3100 0.0000 C 0 0 0 0 0 0 4.0700 -1.1400 0.0000 S 0 0 0 0 0 0 5.0200 -0.8400 0.0000 C 0 0 0 0 0 0 5.0300 0.1700 0.0000 C 0 0 0 0 0 0 4.0900 0.4800 0.0000 C 0 0 0 0 0 0 1.9700 0.5100 0.0000 O 0 0 0 0 0 0 0.5400 -2.1300 0.0000 C 0 0 0 0 0 0 -0.4600 -2.1500 0.0000 C 0 0 0 0 0 0 -0.9800 -1.3000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 2 0 2 3 1 0 2 9 2 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 2 0 10 11 1 0 11 12 1 0 11 24 2 0 12 13 2 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 15 21 2 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 19 20 1 0 22 23 2 0 23 24 1 0 M END > (6790) ST042027 > (6790) C16H10N2O4S2 > (6790) 358.398468017578 > (6790) > (6790) 85 > (6790) F > (6790) 10 > (6790) MyriaScreenII > (6790) http://myriascreen.com/ > (6790) C1(/C(NC(=S)NC1=O)=O)=C\c1cc(OC(c2sccc2)=O)ccc1 > (6790) 3-[(4,6-dioxo-2-thioxo-1,3-dihydropyrimidin-5-ylidene)methyl]phenyl thiophene- 2-carboxylate > (6790) 6 > (6790) 4 > (6790) 4 > (6790) -4.30043077468872 > (6790) 3.10025835037231 > (6790) 4 > (6790) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 2.6000 0.2400 0.0000 N 0 0 0 0 0 0 1.7300 -0.2600 0.0000 C 0 0 0 0 0 0 0.8700 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2600 0.0000 C 0 0 0 0 0 0 0.0000 -1.2600 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7600 0.0000 N 0 0 0 0 0 0 -1.7300 -1.2600 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -2.7500 0.0000 O 0 0 0 0 0 0 -1.7300 -3.2600 0.0000 C 0 0 0 0 0 0 -0.8700 -2.7600 0.0000 C 0 0 0 0 0 0 0.8600 -1.7600 0.0000 C 0 0 0 0 0 0 1.7300 -1.2600 0.0000 C 0 0 0 0 0 0 0.8700 1.2400 0.0000 N 0 0 0 0 0 0 0.0000 1.7400 0.0000 C 0 0 0 0 0 0 -0.8600 1.2400 0.0000 C 0 0 0 0 0 0 -1.7300 1.7400 0.0000 C 0 0 0 0 0 0 -2.6000 1.2400 0.0000 C 0 0 0 0 0 0 -3.4600 1.7400 0.0000 C 0 0 0 0 0 0 -3.4600 2.7500 0.0000 C 0 0 0 0 0 0 -2.6000 3.2600 0.0000 C 0 0 0 0 0 0 -1.7300 2.7500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2600 0.0000 O 0 0 0 0 0 0 2.6000 1.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 2 0 2 3 2 0 2 13 1 0 3 4 1 0 3 14 1 0 4 5 2 0 5 6 1 0 5 12 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M CHG 2 1 1 23 -1 M END > (6791) ST042037 > (6791) C18H21N3O3 > (6791) 327.383148193359 > (6791) > (6791) 85 > (6791) G > (6791) 10 > (6791) MyriaScreenII > (6791) http://myriascreen.com/ > (6791) [N+](c1c(cc(N2CCOCC2)cc1)NCCc1ccccc1)([O-])=O > (6791) (5-morpholin-4-yl-2-nitrophenyl)(2-phenylethyl)amine > (6791) 6 > (6791) 4 > (6791) 2 > (6791) -4.65976285934448 > (6791) 3.94640374183655 > (6791) 3 > (6791) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.1000 0.5800 0.0000 C 0 0 0 0 0 0 -1.7000 -0.2300 0.0000 N 0 0 0 0 0 0 -2.6500 0.0800 0.0000 C 0 0 0 0 0 0 -2.6500 1.0800 0.0000 C 0 0 0 0 0 0 -1.7000 1.3900 0.0000 N 0 0 0 0 0 0 -3.5200 1.5800 0.0000 C 0 0 0 0 0 0 -4.3800 1.0800 0.0000 C 0 0 0 0 0 0 -4.3800 0.0800 0.0000 C 0 0 0 0 0 0 -3.5200 -0.4200 0.0000 C 0 0 0 0 0 0 -1.3800 -1.1800 0.0000 C 0 0 0 0 0 0 -0.4100 -1.3900 0.0000 C 0 0 0 0 0 0 0.2600 -0.6500 0.0000 O 0 0 0 0 0 0 -0.1000 -2.3400 0.0000 C 0 0 0 0 0 0 -0.1000 0.5800 0.0000 S 0 0 0 0 0 0 0.9000 0.5900 0.0000 C 0 0 0 0 0 0 1.3800 1.4500 0.0000 C 0 0 0 0 0 0 2.3800 1.4600 0.0000 C 0 0 0 0 0 0 2.8900 0.6000 0.0000 C 0 0 0 0 0 0 3.8800 0.6000 0.0000 C 0 0 0 0 0 0 4.3800 1.4700 0.0000 C 0 0 0 0 0 0 3.8700 2.3400 0.0000 C 0 0 0 0 0 0 2.8700 2.3300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 14 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 9 2 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 2 0 11 13 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (6792) ST042044 > (6792) C18H18N2OS > (6792) 310.419799804688 > (6792) > (6792) 85 > (6792) H > (6792) 10 > (6792) MyriaScreenII > (6792) http://myriascreen.com/ > (6792) c1(n(c2ccccc2n1)CC(=O)C)SCCc1ccccc1 > (6792) 1-[2-(2-phenylethylthio)benzimidazolyl]acetone > (6792) 3 > (6792) 4 > (6792) 5 > (6792) -4.94728422164917 > (6792) 4.62258100509644 > (6792) 1 > (6792) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -3.5000 -0.9400 0.0000 C 0 0 0 0 0 0 -4.2400 -1.5800 0.0000 C 0 0 0 0 0 0 -5.1900 -1.2700 0.0000 C 0 0 0 0 0 0 -5.9400 -1.9400 0.0000 C 0 0 0 0 0 0 -5.7600 -2.9300 0.0000 C 0 0 0 0 0 0 -4.8100 -3.2400 0.0000 C 0 0 0 0 0 0 -4.0500 -2.5600 0.0000 C 0 0 0 0 0 0 -6.9000 -1.6000 0.0000 Br 0 0 0 0 0 0 -2.5700 -1.2700 0.0000 O 0 0 0 0 0 0 -3.6800 0.0400 0.0000 O 0 0 0 0 0 0 -2.9200 0.7000 0.0000 C 0 0 0 0 0 0 -3.0900 1.6800 0.0000 C 0 0 0 0 0 0 -2.3300 2.3100 0.0000 C 0 0 0 0 0 0 -1.3900 1.9700 0.0000 C 0 0 0 0 0 0 -0.6000 2.6200 0.0000 C 0 0 0 0 0 0 -0.7800 3.6200 0.0000 O 0 0 0 0 0 0 0.3400 2.2700 0.0000 N 0 0 0 0 0 0 1.1000 2.9000 0.0000 N 0 0 0 0 0 0 2.0400 2.5500 0.0000 C 0 0 0 0 0 0 2.2200 1.5700 0.0000 C 0 0 0 0 0 0 1.4500 0.9400 0.0000 C 0 0 0 0 0 0 1.6300 -0.0400 0.0000 C 0 0 0 0 0 0 2.5700 -0.3900 0.0000 C 0 0 0 0 0 0 3.3100 0.2400 0.0000 C 0 0 0 0 0 0 3.1300 1.2200 0.0000 C 0 0 0 0 0 0 4.2700 -0.1100 0.0000 Br 0 0 0 0 0 0 2.8100 3.1900 0.0000 O 0 0 0 0 0 0 -1.2100 0.9800 0.0000 C 0 0 0 0 0 0 -1.9800 0.3500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 10 11 1 0 11 12 2 0 11 29 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 28 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 27 2 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 24 26 1 0 28 29 2 0 M END > (6793) ST042076 > (6793) C21H14Br2N2O4 > (6793) 518.161254882813 > (6793) > (6793) 85 > (6793) A > (6793) 11 > (6793) MyriaScreenII > (6793) http://myriascreen.com/ > (6793) C(c1cc(Br)ccc1)(Oc1ccc(C(NNC(c2cc(Br)ccc2)=O)=O)cc1)=O > (6793) 4-{N-[(3-bromophenyl)carbonylamino]carbamoyl}phenyl 3-bromobenzoate > (6793) 6 > (6793) 3 > (6793) 4 > (6793) -5.15943956375122 > (6793) 4.96024942398071 > (6793) 4 > (6793) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.2600 0.8600 0.0000 C 0 0 0 0 0 0 -1.2600 0.8700 0.0000 C 0 0 0 0 0 0 -1.7600 0.0100 0.0000 C 0 0 0 0 0 0 -2.7500 0.0100 0.0000 C 0 0 0 0 0 0 -3.2600 0.8700 0.0000 C 0 0 0 0 0 0 -2.7500 1.7300 0.0000 C 0 0 0 0 0 0 -1.7600 1.7300 0.0000 C 0 0 0 0 0 0 -4.2600 0.8600 0.0000 Br 0 0 0 0 0 0 0.2400 0.0000 0.0000 N 0 0 0 0 0 0 1.2500 0.0000 0.0000 C 0 0 0 0 0 0 1.7500 -0.8700 0.0000 C 0 0 0 0 0 0 2.7500 -0.8600 0.0000 C 0 0 0 0 0 0 3.2500 -1.7300 0.0000 O 0 0 0 0 0 0 4.2600 -1.7300 0.0000 C 0 0 0 0 0 0 0.2300 1.7200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 15 2 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (6794) ST042281 > (6794) C11H14BrNO2 > (6794) 272.141693115234 > (6794) > (6794) 85 > (6794) B > (6794) 11 > (6794) MyriaScreenII > (6794) http://myriascreen.com/ > (6794) C(c1ccc(cc1)Br)(=O)NCCCOC > (6794) (4-bromophenyl)-N-(3-methoxypropyl)carboxamide > (6794) 3 > (6794) 4 > (6794) 4 > (6794) -3.65610027313232 > (6794) 2.38659930229187 > (6794) 2 > (6794) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 0.7400 1.3000 0.0000 C 0 0 0 0 0 0 -0.2600 1.3000 0.0000 C 0 0 0 0 0 0 -0.7500 0.4400 0.0000 C 0 0 0 0 0 0 -1.7600 0.4400 0.0000 C 0 0 0 0 0 0 -2.2600 1.3000 0.0000 C 0 0 0 0 0 0 -1.7600 2.1700 0.0000 C 0 0 0 0 0 0 -0.7500 2.1700 0.0000 C 0 0 0 0 0 0 -3.2500 1.3000 0.0000 Br 0 0 0 0 0 0 1.2400 2.1600 0.0000 O 0 0 0 0 0 0 1.2500 0.4300 0.0000 N 0 0 0 0 0 0 2.2400 0.4300 0.0000 C 0 0 0 0 0 0 2.7500 -0.4300 0.0000 C 0 0 0 0 0 0 3.2500 -1.3000 0.0000 N 0 0 0 0 0 0 0.7500 -0.4300 0.0000 C 0 0 0 0 0 0 1.2600 -1.3000 0.0000 C 0 0 0 0 0 0 1.7500 -2.1700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 3 0 14 15 1 0 15 16 3 0 M END > (6795) ST042282 > (6795) C11H8BrN3O > (6795) 278.108154296875 > (6795) > (6795) 85 > (6795) C > (6795) 11 > (6795) MyriaScreenII > (6795) http://myriascreen.com/ > (6795) C(c1ccc(cc1)Br)(N(CC#N)CC#N)=O > (6795) (4-bromophenyl)-N,N-bis(cyanomethyl)carboxamide > (6795) 4 > (6795) 4 > (6795) 2 > (6795) -3.02740216255188 > (6795) 2.63713952153921E-02 > (6795) 1 > (6795) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 0.2500 -0.4400 0.0000 C 0 0 0 0 0 0 -0.2500 0.4400 0.0000 C 0 0 0 0 0 0 -1.2400 0.4200 0.0000 C 0 0 0 0 0 0 -1.7400 1.3000 0.0000 C 0 0 0 0 0 0 -2.7500 1.3000 0.0000 C 0 0 0 0 0 0 -3.2500 0.4200 0.0000 C 0 0 0 0 0 0 -2.7500 -0.4400 0.0000 C 0 0 0 0 0 0 -1.7400 -0.4400 0.0000 C 0 0 0 0 0 0 -0.2500 -1.3000 0.0000 O 0 0 0 0 0 0 1.2600 -0.4400 0.0000 N 0 0 0 0 0 0 1.7500 0.4200 0.0000 C 0 0 0 0 0 0 2.7500 0.4400 0.0000 C 0 0 0 0 0 0 3.2500 1.3000 0.0000 C 0 0 0 0 0 0 3.2500 -0.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 M END > (6796) ST042336 > (6796) C12H17NO > (6796) 191.27311706543 > (6796) > (6796) 85 > (6796) D > (6796) 11 > (6796) MyriaScreenII > (6796) http://myriascreen.com/ > (6796) C(NCC(C)C)(=O)Cc1ccccc1 > (6796) N-(2-methylpropyl)-2-phenylacetamide > (6796) 2 > (6796) 4 > (6796) 3 > (6796) -3.87692952156067 > (6796) 3.37980532646179 > (6796) 1 > (6796) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -0.9900 0.4400 0.0000 C 0 0 0 0 0 0 0.0100 0.4400 0.0000 C 0 0 0 0 0 0 0.5000 1.2900 0.0000 O 0 0 0 0 0 0 0.5000 -0.4200 0.0000 N 0 0 0 0 0 0 1.5100 -0.4200 0.0000 C 0 0 0 0 0 0 2.0100 -1.2900 0.0000 C 0 0 0 0 0 0 2.9900 -1.2800 0.0000 C 0 0 0 0 0 0 0.0100 -1.2900 0.0000 C 0 0 0 0 0 0 0.5000 -2.1500 0.0000 C 0 0 0 0 0 0 0.0100 -3.0300 0.0000 C 0 0 0 0 0 0 -1.4800 1.2900 0.0000 C 0 0 0 0 0 0 -2.4900 1.2900 0.0000 C 0 0 0 0 0 0 -2.9900 0.4400 0.0000 C 0 0 0 0 0 0 -2.4900 -0.4400 0.0000 C 0 0 0 0 0 0 -1.4800 -0.4400 0.0000 C 0 0 0 0 0 0 -0.9700 -1.3100 0.0000 O 0 0 0 0 0 0 -1.4800 -2.1800 0.0000 C 0 0 0 0 0 0 -0.9900 2.1500 0.0000 O 0 0 0 0 0 0 -1.4800 3.0300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 15 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 18 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 18 19 1 0 M END > (6797) ST042361 > (6797) C15H19NO3 > (6797) 261.32080078125 > (6797) > (6797) 85 > (6797) E > (6797) 11 > (6797) MyriaScreenII > (6797) http://myriascreen.com/ > (6797) c1(C(N(CC=C)CC=C)=O)c(OC)cccc1OC > (6797) (2,6-dimethoxyphenyl)-N,N-diprop-2-enylcarboxamide > (6797) 4 > (6797) 4 > (6797) 6 > (6797) -4.20734548568726 > (6797) 3.19139862060547 > (6797) 3 > (6797) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 0.7700 0.4300 0.0000 C 0 0 0 0 0 0 -0.2300 0.4300 0.0000 C 0 0 0 0 0 0 -0.7400 1.3000 0.0000 O 0 0 0 0 0 0 -1.7400 1.3100 0.0000 C 0 0 0 0 0 0 -2.2400 2.1800 0.0000 C 0 0 0 0 0 0 -3.2400 2.1800 0.0000 C 0 0 0 0 0 0 -3.7500 1.3100 0.0000 C 0 0 0 0 0 0 -3.2400 0.4400 0.0000 C 0 0 0 0 0 0 -2.2400 0.4400 0.0000 C 0 0 0 0 0 0 -4.7500 1.3000 0.0000 Cl 0 0 0 0 0 0 -1.7400 3.0300 0.0000 Cl 0 0 0 0 0 0 1.2600 -0.4400 0.0000 C 0 0 0 0 0 0 2.2500 -0.4400 0.0000 C 0 0 0 0 0 0 2.7400 -1.3000 0.0000 N 0 0 0 0 0 0 3.7500 -1.3000 0.0000 C 0 0 0 0 0 0 4.2500 -2.1600 0.0000 C 0 0 0 0 0 0 4.7500 -3.0300 0.0000 N 0 0 0 0 0 0 2.7600 0.4300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 11 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 1 0 15 16 1 0 16 17 3 0 M END > (6798) ST042368 > (6798) C12H12Cl2N2O2 > (6798) 287.144958496094 > (6798) > (6798) 85 > (6798) F > (6798) 11 > (6798) MyriaScreenII > (6798) http://myriascreen.com/ > (6798) C(COc1c(cc(cc1)Cl)Cl)CC(NCC#N)=O > (6798) 4-(2,4-dichlorophenoxy)-N-(cyanomethyl)butanamide > (6798) 4 > (6798) 4 > (6798) 6 > (6798) -3.51605534553528 > (6798) 1.44896829128265 > (6798) 2 > (6798) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 0.0100 0.8600 0.0000 C 0 0 0 0 0 0 -0.9900 0.8700 0.0000 C 0 0 0 0 0 0 -1.5000 0.0100 0.0000 C 0 0 0 0 0 0 -2.5000 0.0100 0.0000 N 0 0 0 0 0 0 -2.9900 0.8700 0.0000 C 0 0 0 0 0 0 -2.5000 1.7400 0.0000 C 0 0 0 0 0 0 -1.5000 1.7400 0.0000 C 0 0 0 0 0 0 0.4900 1.7300 0.0000 O 0 0 0 0 0 0 0.4900 -0.0100 0.0000 N 0 0 0 0 0 0 1.5000 -0.0100 0.0000 C 0 0 0 0 0 0 1.9900 -0.8700 0.0000 C 0 0 0 0 0 0 1.5000 -1.7400 0.0000 C 0 0 0 0 0 0 2.9900 -0.8700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 9 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 M END > (6799) ST042395 > (6799) C10H14N2O > (6799) 178.234039306641 > (6799) > (6799) 85 > (6799) G > (6799) 11 > (6799) MyriaScreenII > (6799) http://myriascreen.com/ > (6799) C(c1cnccc1)(NCC(C)C)=O > (6799) N-(2-methylpropyl)-3-pyridylcarboxamide > (6799) 3 > (6799) 4 > (6799) 3 > (6799) -3.21735978126526 > (6799) 1.48847591876984 > (6799) 1 > (6799) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.9900 0.8500 0.0000 C 0 0 0 0 0 0 -1.9400 1.1500 0.0000 C 0 0 0 0 0 0 -2.2600 2.0900 0.0000 C 0 0 0 0 0 0 -3.2600 2.0900 0.0000 C 0 0 0 0 0 0 -3.5600 1.1500 0.0000 C 0 0 0 0 0 0 -2.7500 0.5700 0.0000 S 0 0 0 0 0 0 -0.2400 1.5100 0.0000 O 0 0 0 0 0 0 -0.7900 -0.1300 0.0000 N 0 0 0 0 0 0 0.1700 -0.4300 0.0000 C 0 0 0 0 0 0 0.9200 0.2300 0.0000 C 0 0 0 0 0 0 1.8700 -0.0700 0.0000 C 0 0 0 0 0 0 2.0700 -1.0600 0.0000 C 0 0 0 0 0 0 1.3300 -1.7300 0.0000 C 0 0 0 0 0 0 0.3700 -1.4100 0.0000 C 0 0 0 0 0 0 -0.3600 -2.0900 0.0000 O 0 0 0 0 0 0 -1.3200 -1.7800 0.0000 C 0 0 0 0 0 0 2.6200 0.5900 0.0000 O 0 0 0 0 0 0 3.5600 0.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 5 6 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 17 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 17 18 1 0 M END > (6800) ST042415 > (6800) C13H13NO3S > (6800) 263.317169189453 > (6800) > (6800) 85 > (6800) H > (6800) 11 > (6800) MyriaScreenII > (6800) http://myriascreen.com/ > (6800) C(Nc1cc(OC)ccc1OC)(c1sccc1)=O > (6800) N-(2,5-dimethoxyphenyl)-2-thienylcarboxamide > (6800) 4 > (6800) 4 > (6800) 3 > (6800) -3.78695964813232 > (6800) 2.50088834762573 > (6800) 3 > (6800) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -1.0700 -1.2700 0.0000 N 0 0 0 0 0 0 -1.9200 -0.7800 0.0000 C 0 0 0 0 0 0 -1.9200 0.2100 0.0000 C 0 0 0 0 0 0 -2.7600 0.6800 0.0000 C 0 0 0 0 0 0 -3.6200 0.1900 0.0000 C 0 0 0 0 0 0 -3.6200 -0.7900 0.0000 C 0 0 0 0 0 0 -2.7600 -1.2900 0.0000 C 0 0 0 0 0 0 -4.3000 0.6400 0.0000 O 0 0 0 0 0 0 -5.1800 0.2000 0.0000 C 0 0 0 0 0 0 -1.0700 0.7000 0.0000 C 0 0 0 0 0 0 -1.0700 1.6200 0.0000 N 0 0 0 0 0 0 0.6400 1.6200 0.0000 N 0 0 0 0 0 0 0.6400 0.7000 0.0000 C 0 0 0 0 0 0 -0.2100 0.2100 0.0000 C 0 0 0 0 0 0 -0.2100 -0.7800 0.0000 C 0 0 0 0 0 0 0.6400 -1.2700 0.0000 C 0 0 0 0 0 0 1.4900 -0.7800 0.0000 C 0 0 0 0 0 0 1.4900 0.2100 0.0000 C 0 0 0 0 0 0 0.6400 -1.8500 0.0000 N 0 0 0 0 0 0 1.4900 -2.3400 0.0000 O 0 0 0 0 0 0 -0.2100 -2.3400 0.0000 O 0 0 0 0 0 0 1.5800 2.2100 0.0000 C 0 0 0 0 0 0 2.4600 1.7100 0.0000 C 0 0 0 0 0 0 3.3800 2.3400 0.0000 C 0 0 0 0 0 0 4.3300 1.6800 0.0000 N 0 0 0 0 0 0 5.1800 2.1800 0.0000 C 0 0 0 0 0 0 4.3300 0.7000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 10 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 1 0 12 22 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 19 21 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 M CHG 2 19 1 20 -1 M END > (6801) R169595 > (6801) C19H21N5O3 > (6801) 367.407653808594 > (6801) > (6801) 86 > (6801) A > (6801) 2 > (6801) MyriaScreenII > (6801) http://myriascreen.com/ > (6801) [nH]1c2c(ccc3n(nc(c4c1ccc(c4)OC)c23)CCCN(C)C)[N+]([O-])=O > (6801) > (6801) 8 > (6801) 4 > (6801) 4 > (6801) -4.85746574401855 > (6801) 3.93191623687744 > (6801) 3 > (6801) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.3300 2.5500 0.0000 N 0 0 0 0 0 0 -2.2600 1.0300 0.0000 N 0 0 0 0 0 0 -1.5400 1.5400 0.0000 C 0 0 0 0 0 0 -1.6300 2.6000 0.0000 S 0 0 0 0 0 0 -2.6000 3.0600 0.0000 C 0 0 0 0 0 0 -2.6900 4.0100 0.0000 C 0 0 0 0 0 0 -0.8700 1.2300 0.0000 S 0 0 0 0 0 0 -0.7900 0.2700 0.0000 C 0 0 0 0 0 0 0.1400 -0.2100 0.0000 C 0 0 0 0 0 0 0.1400 0.6700 0.0000 O 0 0 0 0 0 0 1.2000 -0.2100 0.0000 N 0 0 0 0 0 0 1.9300 -0.2100 0.0000 C 0 0 0 0 0 0 2.4100 0.6300 0.0000 C 0 0 0 0 0 0 3.3700 0.6300 0.0000 C 0 0 0 0 0 0 3.8500 -0.2100 0.0000 C 0 0 0 0 0 0 4.9400 -0.2100 0.0000 Br 0 0 0 0 0 0 3.3700 -1.0400 0.0000 C 0 0 0 0 0 0 2.4100 -1.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 M END > (6802) R169943 > (6802) C11H10BrN3OS2 > (6802) 344.256011962891 > (6802) > (6802) 86 > (6802) B > (6802) 2 > (6802) MyriaScreenII > (6802) http://myriascreen.com/ > (6802) n1c(sc(n1)SCC(=O)Nc1ccc(Br)cc1)C > (6802) N-(4-bromophenyl)-2-(5-methyl(1,3,4-thiadiazol-2-ylthio))acetamide > (6802) 4 > (6802) 4 > (6802) 3 > (6802) -4.21789646148682 > (6802) 3.58082962036133 > (6802) 1 > (6802) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.6500 -0.9100 0.0000 S 0 0 0 0 0 0 -2.7700 -0.4000 0.0000 C 0 0 0 0 0 0 -2.7700 0.5500 0.0000 N 0 0 0 0 0 0 -4.5200 0.5500 0.0000 C 0 0 0 0 0 0 -4.5200 -0.4000 0.0000 C 0 0 0 0 0 0 -5.3400 -0.8800 0.0000 C 0 0 0 0 0 0 -6.1700 -0.4000 0.0000 C 0 0 0 0 0 0 -6.1700 0.5500 0.0000 C 0 0 0 0 0 0 -5.3400 1.0200 0.0000 C 0 0 0 0 0 0 -2.1200 -0.7800 0.0000 S 0 0 0 0 0 0 -1.2900 -0.3000 0.0000 C 0 0 0 0 0 0 -0.4700 -0.7800 0.0000 C 0 0 0 0 0 0 -0.4700 -1.7400 0.0000 O 0 0 0 0 0 0 0.5700 -0.7800 0.0000 N 0 0 0 0 0 0 1.2000 -0.4200 0.0000 C 0 0 0 0 0 0 1.2000 0.4100 0.0000 N 0 0 0 0 0 0 3.0100 0.4100 0.0000 C 0 0 0 0 0 0 3.0100 -0.3600 0.0000 C 0 0 0 0 0 0 2.0600 -0.9100 0.0000 S 0 0 0 0 0 0 3.4800 0.8800 0.0000 C 0 0 0 0 0 0 4.6800 0.8800 0.0000 C 0 0 0 0 0 0 4.6800 1.7400 0.0000 O 0 0 0 0 0 0 5.6900 0.8800 0.0000 N 0 0 0 0 0 0 6.1700 1.7100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 M END > (6803) R170003 > (6803) C14H13N5O2S3 > (6803) 379.487731933594 > (6803) > (6803) 86 > (6803) C > (6803) 2 > (6803) MyriaScreenII > (6803) http://myriascreen.com/ > (6803) s1c(nc2c1cccc2)SCC(=O)Nc1nc(cs1)CC(=O)NN > (6803) 2-benzothiazol-2-ylthio-N-[4-(???methyl)(1,3-thiazol-2-yl)]acetamide > (6803) 7 > (6803) 4 > (6803) 5 > (6803) -3.70047616958618 > (6803) 1.12628650665283 > (6803) 2 > (6803) 4 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -3.5500 2.1000 0.0000 O 0 0 0 0 0 0 -1.5100 2.1000 0.0000 C 0 0 0 0 0 0 -1.5100 1.0800 0.0000 C 0 0 0 0 0 0 -2.5200 0.5000 0.0000 O 0 0 0 0 0 0 -3.5500 1.0900 0.0000 C 0 0 0 0 0 0 -0.6300 0.5700 0.0000 C 0 0 0 0 0 0 0.2400 1.0800 0.0000 C 0 0 0 0 0 0 0.2400 2.1000 0.0000 C 0 0 0 0 0 0 1.1200 2.6100 0.0000 O 0 0 0 0 0 0 2.0000 2.1000 0.0000 C 0 0 0 0 0 0 2.0000 1.0800 0.0000 C 0 0 0 0 0 0 1.1200 0.5700 0.0000 C 0 0 0 0 0 0 1.1200 0.0000 0.0000 C 0 0 0 0 0 0 0.2400 -0.5100 0.0000 C 0 0 0 0 0 0 0.2400 -1.5300 0.0000 C 0 0 0 0 0 0 1.1200 -2.0300 0.0000 C 0 0 0 0 0 0 2.0000 -1.5300 0.0000 C 0 0 0 0 0 0 2.0000 -0.5100 0.0000 C 0 0 0 0 0 0 2.7100 -1.9300 0.0000 O 0 0 0 0 0 0 3.6000 -1.4200 0.0000 C 0 0 0 0 0 0 1.1200 -2.6900 0.0000 O 0 0 0 0 0 0 -0.4100 -1.9000 0.0000 O 0 0 0 0 0 0 -1.3000 -1.3900 0.0000 C 0 0 0 0 0 0 2.3400 2.6900 0.0000 O 0 0 0 0 0 0 2.6600 1.6200 0.0000 C 0 0 0 0 0 0 -0.6300 2.6100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 26 1 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 2 0 7 8 1 0 7 12 1 0 8 9 1 0 8 26 2 0 9 10 1 0 10 11 1 0 10 24 1 0 10 25 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 15 22 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 19 1 0 19 20 1 0 22 23 1 0 M END > (6804) R170429 > (6804) C19H20O7 > (6804) 360.363586425781 > (6804) > (6804) 86 > (6804) D > (6804) 2 > (6804) MyriaScreenII > (6804) http://myriascreen.com/ > (6804) O1c2c(OC1)cc1c(OC(CC1c1cc(c(c(c1)OC)O)OC)(O)C)c2 > (6804) 8-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-2H-1,3-dioxoleno[4,5-g]chroman-6-ol > (6804) 7 > (6804) 4 > (6804) 4 > (6804) -3.93294405937195 > (6804) 2.25093698501587 > (6804) 7 > (6804) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.4700 1.1500 0.0000 N 0 0 0 0 0 0 -0.4700 0.1000 0.0000 C 0 0 0 0 0 0 -1.1500 -0.2900 0.0000 C 0 0 0 0 0 0 -2.0600 0.2300 0.0000 C 0 0 0 0 0 0 -2.9600 -0.2900 0.0000 C 0 0 0 0 0 0 -2.9600 -1.3400 0.0000 C 0 0 0 0 0 0 -2.0600 -1.8600 0.0000 C 0 0 0 0 0 0 -1.1500 -1.3400 0.0000 C 0 0 0 0 0 0 -2.8000 -2.6100 0.0000 C 0 0 0 0 0 0 -1.3100 -2.6100 0.0000 C 0 0 0 0 0 0 -2.0600 0.8700 0.0000 O 0 0 0 0 0 0 0.4400 -0.4200 0.0000 C 0 0 0 0 0 0 1.3400 0.1000 0.0000 C 0 0 0 0 0 0 1.3400 1.1500 0.0000 C 0 0 0 0 0 0 0.4400 1.6700 0.0000 C 0 0 0 0 0 0 2.0500 1.5500 0.0000 N 0 0 0 0 0 0 2.9600 1.0300 0.0000 O 0 0 0 0 0 0 2.0500 2.6100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 2 0 2 3 1 0 2 12 2 0 3 4 2 0 3 8 1 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 M CHG 2 16 1 17 -1 M END > (6805) R171018 > (6805) C13H16N2O3 > (6805) 248.281723022461 > (6805) > (6805) 86 > (6805) E > (6805) 2 > (6805) MyriaScreenII > (6805) http://myriascreen.com/ > (6805) n1cc(ccc1C1=C(CCC(C1)(C)C)O)[N+]([O-])=O > (6805) 4,4-dimethyl-2-(5-nitro(2-pyridyl))cyclohex-1-en-1-ol > (6805) 5 > (6805) 4 > (6805) 2 > (6805) -4.154137134552 > (6805) 3.75401091575623 > (6805) 3 > (6805) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 2.1500 -8.2500 0.0000 O 0 0 0 0 0 0 1.0500 -6.7300 0.0000 C 0 0 0 0 0 0 1.8400 -6.1600 0.0000 C 0 0 0 0 0 0 2.8000 -6.5900 0.0000 O 0 0 0 0 0 0 2.9100 -7.6900 0.0000 C 0 0 0 0 0 0 1.7400 -5.1900 0.0000 C 0 0 0 0 0 0 0.8600 -4.7900 0.0000 C 0 0 0 0 0 0 0.0700 -5.3600 0.0000 C 0 0 0 0 0 0 0.1700 -6.3300 0.0000 C 0 0 0 0 0 0 -0.6400 -5.0400 0.0000 O 0 0 0 0 0 0 0.7100 -3.7600 0.0000 C 0 0 0 0 0 0 1.5200 -2.9100 0.0000 C 0 0 0 0 0 0 1.4100 -1.5500 0.0000 C 0 0 0 0 0 0 2.2100 -0.9900 0.0000 C 0 0 0 0 0 0 2.2100 -0.0200 0.0000 C 0 0 0 0 0 0 3.0500 0.4700 0.0000 C 0 0 0 0 0 0 3.8900 -0.0200 0.0000 C 0 0 0 0 0 0 3.8900 -0.9900 0.0000 C 0 0 0 0 0 0 3.0500 -1.4800 0.0000 C 0 0 0 0 0 0 4.5400 -1.3700 0.0000 O 0 0 0 0 0 0 5.3800 -0.8800 0.0000 C 0 0 0 0 0 0 4.5400 0.3600 0.0000 O 0 0 0 0 0 0 4.5400 1.3300 0.0000 C 0 0 0 0 0 0 3.0500 1.0700 0.0000 O 0 0 0 0 0 0 2.2100 1.5500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 9 1 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 2 0 7 8 1 0 7 11 1 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 16 24 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 20 1 0 20 21 1 0 22 23 1 0 24 25 1 0 M END > (6806) R171581 > (6806) C19H20O6 > (6806) 344.364196777344 > (6806) > (6806) 86 > (6806) F > (6806) 2 > (6806) MyriaScreenII > (6806) http://myriascreen.com/ > (6806) O1c2c(OC1)cc(c(c2)O)C\C=C\c1cc(c(c(c1)OC)OC)OC > (6806) 6-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]-2H-benzo[d]1,3-dioxolen-5-ol > (6806) 6 > (6806) 4 > (6806) 5 > (6806) -4.52375316619873 > (6806) 3.8467845916748 > (6806) 6 > (6806) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -3.6800 2.3500 0.0000 O 0 0 0 0 0 0 -1.6800 2.3500 0.0000 C 0 0 0 0 0 0 -1.6800 1.3500 0.0000 C 0 0 0 0 0 0 -2.6700 0.7800 0.0000 O 0 0 0 0 0 0 -3.6800 1.3600 0.0000 C 0 0 0 0 0 0 -0.8200 0.8500 0.0000 C 0 0 0 0 0 0 0.0500 1.3500 0.0000 C 0 0 0 0 0 0 0.0500 2.3500 0.0000 C 0 0 0 0 0 0 0.9200 2.8500 0.0000 O 0 0 0 0 0 0 1.7800 2.3500 0.0000 C 0 0 0 0 0 0 1.7800 1.3500 0.0000 C 0 0 0 0 0 0 2.5900 0.8900 0.0000 C 0 0 0 0 0 0 2.5900 -0.0100 0.0000 O 0 0 0 0 0 0 3.6800 0.8900 0.0000 C 0 0 0 0 0 0 0.9200 0.8500 0.0000 C 0 0 0 0 0 0 0.9200 0.2900 0.0000 C 0 0 0 0 0 0 1.7800 -0.2100 0.0000 C 0 0 0 0 0 0 1.7800 -1.2100 0.0000 C 0 0 0 0 0 0 0.9200 -1.7100 0.0000 C 0 0 0 0 0 0 0.0500 -1.2100 0.0000 C 0 0 0 0 0 0 0.0500 -0.2100 0.0000 C 0 0 0 0 0 0 -0.6400 -1.6100 0.0000 O 0 0 0 0 0 0 -1.5100 -1.1100 0.0000 C 0 0 0 0 0 0 0.9200 -2.3500 0.0000 O 0 0 0 0 0 0 1.7900 -2.8600 0.0000 C 0 0 0 0 0 0 2.4300 -1.5900 0.0000 O 0 0 0 0 0 0 3.3000 -1.0800 0.0000 C 0 0 0 0 0 0 2.6500 2.8600 0.0000 O 0 0 0 0 0 0 2.6500 1.8500 0.0000 C 0 0 0 0 0 0 -0.8200 2.8500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 30 1 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 2 0 7 8 1 0 7 15 1 0 8 9 1 0 8 30 2 0 9 10 1 0 10 11 1 0 10 28 1 0 10 29 1 0 11 12 1 0 11 15 1 0 12 13 2 0 12 14 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 18 26 1 0 19 20 2 0 19 24 1 0 20 21 1 0 20 22 1 0 22 23 1 0 24 25 1 0 26 27 1 0 M END > (6807) R172065 > (6807) C22H24O8 > (6807) 416.427764892578 > (6807) > (6807) 86 > (6807) G > (6807) 2 > (6807) MyriaScreenII > (6807) http://myriascreen.com/ > (6807) O1c2c(OC1)cc1c(OC(C(C(=O)C)C1c1cc(c(c(c1)OC)OC)OC)(O)C)c2 > (6807) 7-acetyl-6-hydroxy-6-methyl-8-(3,4,5-trimethoxyphenyl)-2H-1,3-dioxoleno[4,5-g] chromane > (6807) 8 > (6807) 4 > (6807) 4 > (6807) -4.2918496131897 > (6807) 2.06503891944885 > (6807) 8 > (6807) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -1.7800 -0.6100 0.0000 O 0 0 0 0 0 0 -0.9900 -0.1500 0.0000 C 0 0 0 0 0 0 -0.0600 -0.6900 0.0000 N 0 0 0 0 0 0 0.8600 -0.1500 0.0000 C 0 0 0 0 0 0 0.8600 0.9100 0.0000 C 0 0 0 0 0 0 -0.0600 1.4500 0.0000 C 0 0 0 0 0 0 -0.0600 2.1900 0.0000 O 0 0 0 0 0 0 -0.9900 0.9100 0.0000 N 0 0 0 0 0 0 1.6000 -0.5800 0.0000 N 0 0 0 0 0 0 -0.0600 -1.6600 0.0000 C 0 0 0 0 0 0 0.8600 -2.1900 0.0000 C 0 0 0 0 0 0 1.7800 -1.6600 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 8 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 8 1 0 10 11 1 0 11 12 1 0 M END > (6808) R174009 > (6808) C7H11N3O2 > (6808) 169.183364868164 > (6808) > (6808) 86 > (6808) H > (6808) 2 > (6808) MyriaScreenII > (6808) http://myriascreen.com/ > (6808) O=c1n(c(cc(=O)[nH]1)N)CCC > (6808) 6-amino-1-propyl-1,3-dihydropyrimidine-2,4-dione > (6808) 5 > (6808) 4 > (6808) 2 > (6808) -2.39621424674988 > (6808) -0.534588754177094 > (6808) 2 > (6808) 3 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.4800 -0.3500 0.0000 S 0 0 0 0 0 0 -1.4000 0.1800 0.0000 C 0 0 0 0 0 0 -1.4000 1.1200 0.0000 C 0 0 0 0 0 0 0.4400 1.1200 0.0000 N 0 0 0 0 0 0 0.4400 0.1800 0.0000 C 0 0 0 0 0 0 1.1100 -0.2100 0.0000 N 0 0 0 0 0 0 -1.9200 1.6400 0.0000 N 0 0 0 0 0 0 -1.9400 -0.1300 0.0000 C 0 0 0 0 0 0 -1.9400 -1.1400 0.0000 C 0 0 0 0 0 0 -2.8100 -1.6400 0.0000 C 0 0 0 0 0 0 -3.6800 -1.1400 0.0000 C 0 0 0 0 0 0 -3.6800 -0.1300 0.0000 C 0 0 0 0 0 0 -2.8100 0.3700 0.0000 C 0 0 0 0 0 0 3.6800 0.6000 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 8 1 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 M END > (6809) R174033 > (6809) C9H10BrN3S > (6809) 272.168609619141 > (6809) > (6809) 86 > (6809) A > (6809) 3 > (6809) MyriaScreenII > (6809) http://myriascreen.com/ > (6809) s1c(c(nc1N)N)c1ccccc1.Br > (6809) 5-phenyl-1,3-thiazole-2,4-diamine, bromide > (6809) 3 > (6809) 4 > (6809) 0 > (6809) -3.78429675102234 > (6809) 3.50938534736633 > (6809) 0 > (6809) 4 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.6400 -1.6000 0.0000 O 0 0 0 0 0 0 0.4600 -1.6000 0.0000 S 0 0 0 0 0 0 0.4600 -0.6600 0.0000 N 0 0 0 0 0 0 -0.4400 -0.1500 0.0000 C 0 0 0 0 0 0 -0.4400 0.8900 0.0000 C 0 0 0 0 0 0 -1.3400 1.4100 0.0000 C 0 0 0 0 0 0 -2.2400 0.8900 0.0000 C 0 0 0 0 0 0 -2.2400 -0.1400 0.0000 C 0 0 0 0 0 0 -1.3400 -0.6600 0.0000 C 0 0 0 0 0 0 0.4600 1.4100 0.0000 C 0 0 0 0 0 0 1.3600 0.8900 0.0000 C 0 0 0 0 0 0 1.3600 -0.1500 0.0000 C 0 0 0 0 0 0 2.0500 -0.5400 0.0000 C 0 0 0 0 0 0 0.4600 2.0200 0.0000 O 0 0 0 0 0 0 1.3500 2.5400 0.0000 C 0 0 0 0 0 0 2.2400 2.0200 0.0000 C 0 0 0 0 0 0 1.6000 -1.6000 0.0000 O 0 0 0 0 0 0 0.4600 -2.5400 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 17 2 0 2 18 1 0 3 4 1 0 3 12 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 10 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 1 0 14 15 1 0 15 16 1 0 M END > (6810) R174203 > (6810) C13H17NO3S > (6810) 267.348907470703 > (6810) > (6810) 86 > (6810) B > (6810) 3 > (6810) MyriaScreenII > (6810) http://myriascreen.com/ > (6810) O=S(N1C(C=C(c2c1cccc2)OCC)C)(=O)C > (6810) 4-ethoxy-2-methyl-1-(methylsulfonyl)-1,2-dihydroquinoline > (6810) 4 > (6810) 4 > (6810) 2 > (6810) -3.92433190345764 > (6810) 2.30926895141602 > (6810) 3 > (6810) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -3.3900 -1.0200 0.0000 Cl 0 0 0 0 0 0 -2.6400 -0.5800 0.0000 C 0 0 0 0 0 0 -1.7800 -1.0800 0.0000 C 0 0 0 0 0 0 -1.7800 -1.7400 0.0000 Cl 0 0 0 0 0 0 -0.9300 -0.5800 0.0000 C 0 0 0 0 0 0 -0.9300 0.4000 0.0000 C 0 0 0 0 0 0 -1.7800 0.9000 0.0000 C 0 0 0 0 0 0 -2.6400 0.4000 0.0000 C 0 0 0 0 0 0 -0.0700 0.9000 0.0000 C 0 0 0 0 0 0 0.7900 0.4000 0.0000 C 0 0 0 0 0 0 1.5600 0.8500 0.0000 N 0 0 0 0 0 0 1.5600 1.7400 0.0000 C 0 0 0 0 0 0 3.3900 1.7400 0.0000 C 0 0 0 0 0 0 3.3900 0.8900 0.0000 C 0 0 0 0 0 0 2.4400 0.3400 0.0000 C 0 0 0 0 0 0 0.7900 -0.5800 0.0000 C 0 0 0 0 0 0 -0.0700 -1.0800 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 8 1 0 3 4 1 0 3 5 1 0 5 6 2 0 5 17 1 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 2 0 10 11 1 0 10 16 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 M END > (6811) R174238 > (6811) C14H15Cl2N > (6811) 268.185241699219 > (6811) > (6811) 86 > (6811) C > (6811) 3 > (6811) MyriaScreenII > (6811) http://myriascreen.com/ > (6811) Clc1c(Cl)c2c(cc1)C=C(N1CCCC1)CC2 > (6811) (5,6-dichloro-2-3,4-dihydronaphthyl)pyrrolidine > (6811) 1 > (6811) 4 > (6811) 0 > (6811) -4.84243965148926 > (6811) 5.56679391860962 > (6811) 0 > (6811) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.3000 1.4700 0.0000 O 0 0 0 0 0 0 -1.7200 0.6600 0.0000 C 0 0 0 0 0 0 -2.6400 0.1300 0.0000 C 0 0 0 0 0 0 -2.6400 -0.8900 0.0000 C 0 0 0 0 0 0 -3.5200 -1.4000 0.0000 C 0 0 0 0 0 0 -4.4100 -0.8900 0.0000 C 0 0 0 0 0 0 -4.4100 0.1300 0.0000 C 0 0 0 0 0 0 -3.5200 0.6400 0.0000 C 0 0 0 0 0 0 -1.7800 -1.4700 0.0000 C 0 0 0 0 0 0 -0.6400 -1.1700 0.0000 C 0 0 0 0 0 0 -0.1400 -0.2900 0.0000 N 0 0 0 0 0 0 0.8900 -0.2900 0.0000 S 0 0 0 0 0 0 0.8900 0.6300 0.0000 O 0 0 0 0 0 0 0.8900 -1.2100 0.0000 O 0 0 0 0 0 0 1.6500 -0.2900 0.0000 C 0 0 0 0 0 0 2.1600 0.5900 0.0000 C 0 0 0 0 0 0 3.1800 0.5900 0.0000 C 0 0 0 0 0 0 3.6900 -0.2900 0.0000 C 0 0 0 0 0 0 3.1800 -1.1800 0.0000 C 0 0 0 0 0 0 2.1600 -1.1800 0.0000 C 0 0 0 0 0 0 4.4100 -0.2900 0.0000 C 0 0 0 0 0 0 -0.7200 0.6600 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 22 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 22 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (6812) R175021 > (6812) C17H17NO3S > (6812) 315.392913818359 > (6812) > (6812) 86 > (6812) D > (6812) 3 > (6812) MyriaScreenII > (6812) http://myriascreen.com/ > (6812) O=C1c2c(cccc2)CCN(S(=O)(=O)c2ccc(cc2)C)C1 > (6812) 3-[(4-methylphenyl)sulfonyl]-2H,4H,5H-benzo[d]azepin-1-one > (6812) 4 > (6812) 4 > (6812) 0 > (6812) -4.39892148971558 > (6812) 3.07192468643188 > (6812) 3 > (6812) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 26 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.2700 0.0000 N 0 0 0 0 0 0 -1.2700 -0.7900 0.0000 C 0 0 0 0 0 0 -1.2700 0.2000 0.0000 C 0 0 0 0 0 0 -2.1200 0.6900 0.0000 C 0 0 0 0 0 0 -2.9700 0.2000 0.0000 C 0 0 0 0 0 0 -2.9700 -0.7900 0.0000 C 0 0 0 0 0 0 -2.1200 -1.2700 0.0000 C 0 0 0 0 0 0 -0.4300 0.6900 0.0000 C 0 0 0 0 0 0 -0.4300 1.6700 0.0000 O 0 0 0 0 0 0 0.4200 0.2000 0.0000 N 0 0 0 0 0 0 0.4200 -0.7800 0.0000 C 0 0 0 0 0 0 1.2700 -1.2700 0.0000 C 0 0 0 0 0 0 2.1200 -0.7800 0.0000 C 0 0 0 0 0 0 2.9700 -1.2700 0.0000 O 0 0 0 0 0 0 2.1200 0.2000 0.0000 C 0 0 0 0 0 0 1.2700 0.6900 0.0000 C 0 0 0 0 0 0 1.2700 1.6600 0.0000 C 0 0 0 0 0 0 2.1200 2.1600 0.0000 C 0 0 0 0 0 0 2.9700 1.6600 0.0000 C 0 0 0 0 0 0 2.9700 0.6900 0.0000 C 0 0 0 0 0 0 1.2700 -2.1600 0.0000 C 0 0 0 0 0 0 -0.4300 -2.1600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 22 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 2 0 8 10 1 0 10 11 1 0 10 16 1 0 11 12 2 0 12 13 1 0 12 21 1 0 13 14 2 0 13 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 1 0 M END > (6813) R175110 > (6813) C18H12N2O2 > (6813) 288.305572509766 > (6813) > (6813) 86 > (6813) E > (6813) 3 > (6813) MyriaScreenII > (6813) http://myriascreen.com/ > (6813) n12c3c(cccc3)c(=O)n3c1c(c(=O)c1c3cccc1)CC2 > (6813) > (6813) 4 > (6813) 4 > (6813) 0 > (6813) -4.07336759567261 > (6813) 2.29318833351135 > (6813) 2 > (6813) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 1 0 0 0 0 0999 V2000 1.4000 0.7300 0.0000 C 0 0 2 0 0 0 1.4000 -0.2500 0.0000 C 0 0 2 0 0 0 1.4300 -1.1900 0.0000 H 0 0 0 0 0 0 0.5200 -0.7300 0.0000 C 0 0 1 0 0 0 0.5400 0.2300 0.0000 H 0 0 0 0 0 0 -0.3100 -0.2300 0.0000 C 0 0 1 0 0 0 -0.2800 -1.2200 0.0000 H 0 0 0 0 0 0 -1.1900 -0.7300 0.0000 C 0 0 2 0 0 0 -1.1900 -1.7200 0.0000 C 0 0 1 0 0 0 -1.1900 -2.7100 0.0000 H 0 0 0 0 0 0 -0.3100 -2.2000 0.0000 C 0 0 0 0 0 0 0.5200 -1.7000 0.0000 C 0 0 0 0 0 0 -2.0400 -2.2000 0.0000 C 0 0 0 0 0 0 -2.9000 -1.7000 0.0000 C 0 0 1 0 0 0 -3.4500 -1.3500 0.0000 H 0 0 0 0 0 0 -2.9000 -0.7300 0.0000 C 0 0 0 0 0 0 -2.0400 -0.2300 0.0000 C 0 0 0 0 0 0 -3.7500 -2.2000 0.0000 O 0 0 0 0 0 0 -1.2600 0.3900 0.0000 C 0 0 0 0 0 0 -0.3100 0.7600 0.0000 C 0 0 0 0 0 0 0.5400 1.2400 0.0000 C 0 0 0 0 0 0 2.3300 -0.5500 0.0000 C 0 0 0 0 0 0 2.8900 0.2500 0.0000 C 0 0 0 0 0 0 2.3300 1.0500 0.0000 C 0 0 2 0 0 0 2.6500 1.9900 0.0000 C 0 0 1 0 0 0 2.8100 2.6200 0.0000 H 0 0 0 0 0 0 3.7500 2.1700 0.0000 O 0 0 0 0 0 0 2.0100 2.7100 0.0000 C 0 0 0 0 0 0 3.4400 1.0000 0.0000 O 0 0 0 0 0 0 1.3400 1.8600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 24 1 0 1 30 1 1 2 3 1 6 2 4 1 0 2 22 1 0 4 5 1 1 4 6 1 0 4 12 1 0 6 7 1 6 6 8 1 0 6 20 1 0 8 9 1 0 8 17 1 0 8 19 1 1 9 10 1 6 9 11 1 0 9 13 1 0 11 12 1 0 14 13 1 0 14 15 1 1 14 16 1 0 14 18 1 0 16 17 1 0 20 21 1 0 22 23 1 0 24 23 1 0 24 25 1 0 24 29 1 6 25 26 1 1 25 27 1 0 25 28 1 0 M END > (6814) R196355 > (6814) C21H36O3 > (6814) 336.515045166016 > (6814) > (6814) 86 > (6814) F > (6814) 3 > (6814) MyriaScreenII > (6814) http://myriascreen.com/ > (6814) C1[C]2([C@H]([C@@H]3(CC[C@@H]4([C]([C@@H]3(C1))(CC[C@H](O)C4)C)))(CC[C]2([C@@H](O)C)O))C > (6814) 14-((1S)-1-hydroxyethyl)(1S,2S,7S,11S,15S,5R,10R,14R)-2,15-dimethyltetracyclo[ 8.7.0.0<2,7>.0<11,15>]heptadecane-5,14-diol > (6814) 3 > (6814) 4 > (6814) 1 > (6814) -5.16620206832886 > (6814) 5.75857877731323 > (6814) 3 > (6814) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -4.1800 0.8600 0.0000 C 0 0 0 0 0 0 -4.1800 -0.1000 0.0000 C 0 0 0 0 0 0 -3.3400 -0.5800 0.0000 C 0 0 0 0 0 0 -2.5100 -0.1000 0.0000 C 0 0 0 0 0 0 -2.5100 0.8600 0.0000 C 0 0 0 0 0 0 -3.3400 1.3500 0.0000 C 0 0 0 0 0 0 -0.8400 0.8600 0.0000 C 0 0 0 0 0 0 -0.8400 -0.1000 0.0000 C 0 0 0 0 0 0 -1.6700 -0.5800 0.0000 S 0 0 0 0 0 0 0.0000 -0.5800 0.0000 C 0 0 0 0 0 0 0.8400 -0.1000 0.0000 N 0 0 0 0 0 0 1.6700 -0.5800 0.0000 C 0 0 0 0 0 0 2.5100 -0.1000 0.0000 O 0 0 0 0 0 0 3.3400 -0.5800 0.0000 C 0 0 0 0 0 0 4.1800 -0.1000 0.0000 C 0 0 0 0 0 0 3.3400 -1.5500 0.0000 C 0 0 0 0 0 0 1.6700 0.3800 0.0000 S 0 0 0 0 0 0 0.0000 0.3800 0.0000 O 0 0 0 0 0 0 -0.1500 1.5500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 19 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 1 0 14 15 1 0 14 16 1 0 M END > (6815) R228222 > (6815) C13H12ClNO2S2 > (6815) 313.828521728516 > (6815) > (6815) 86 > (6815) G > (6815) 3 > (6815) MyriaScreenII > (6815) http://myriascreen.com/ > (6815) c1ccc2c(c1)c(c(s2)C(NC(OC(C)C)=S)=O)Cl > (6815) (3-chlorobenzo[b]thiophen-2-yl)-N-[(methylethoxy)thioxomethyl]carboxamide > (6815) 3 > (6815) 4 > (6815) 3 > (6815) -4.29709577560425 > (6815) 3.35858058929443 > (6815) 2 > (6815) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 25 0 0 0 0 0 0 0 0999 V2000 -2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 1.7000 0.0000 C 0 0 0 0 0 0 0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -0.2400 0.0000 N 0 0 0 0 0 0 2.1000 0.2400 0.0000 C 0 0 0 0 0 0 2.1000 1.2100 0.0000 C 0 0 0 0 0 0 2.9400 1.7000 0.0000 C 0 0 0 0 0 0 3.7900 1.2100 0.0000 C 0 0 0 0 0 0 3.7900 0.2400 0.0000 C 0 0 0 0 0 0 2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 -1.7000 0.0000 C 0 0 0 0 0 0 -3.7900 -1.2100 0.0000 C 0 0 0 0 0 0 -3.7900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (6816) R228664 > (6816) C20H15N > (6816) 269.345825195313 > (6816) > (6816) 86 > (6816) H > (6816) 3 > (6816) MyriaScreenII > (6816) http://myriascreen.com/ > (6816) c12c(ccc3c1CCc1c3[nH]c3c1cccc3)cccc2 > (6816) 5,6,11-trihydronaphtho[2,1-a]4aH-carbazole > (6816) 1 > (6816) 3 > (6816) 0 > (6816) -5.48456430435181 > (6816) 6.89054012298584 > (6816) 0 > (6816) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 1.2300 -0.9400 0.0000 N 0 0 0 0 0 0 0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 0.4100 0.4700 0.0000 C 0 0 0 0 0 0 2.0400 0.4700 0.0000 N 0 0 0 0 0 0 2.0400 -0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 0.9400 0.0000 C 0 0 0 0 0 0 -1.2200 0.4700 0.0000 C 0 0 0 0 0 0 -1.2200 -0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 -0.9400 0.0000 C 0 0 0 0 0 0 -2.0400 -0.9400 0.0000 Br 0 0 0 0 0 0 -2.0400 0.9400 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 9 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 2 0 7 8 1 0 7 11 1 0 8 9 2 0 8 10 1 0 M END > (6817) R229768 > (6817) C7H4Br2N2 > (6817) 275.930236816406 > (6817) > (6817) 86 > (6817) A > (6817) 4 > (6817) MyriaScreenII > (6817) http://myriascreen.com/ > (6817) [nH]1c2c(nc1)cc(c(c2)Br)Br > (6817) 5,6-dibromobenzimidazole > (6817) 2 > (6817) 4 > (6817) 0 > (6817) -3.58090877532959 > (6817) 2.94704484939575 > (6817) 0 > (6817) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.6200 -0.5600 0.0000 S 0 0 0 0 0 0 -2.4300 -0.0900 0.0000 C 0 0 0 0 0 0 -2.4300 0.8400 0.0000 C 0 0 0 0 0 0 -0.8100 0.8400 0.0000 C 0 0 0 0 0 0 -0.8200 -0.0900 0.0000 C 0 0 0 0 0 0 0.0000 -0.5600 0.0000 C 0 0 0 0 0 0 0.8100 -0.1000 0.0000 N 0 0 0 0 0 0 1.6200 -0.5700 0.0000 C 0 0 0 0 0 0 2.4300 -0.1000 0.0000 N 0 0 0 0 0 0 3.2500 -0.5700 0.0000 C 0 0 0 0 0 0 4.0600 -0.1000 0.0000 C 0 0 0 0 0 0 3.2500 1.3100 0.0000 C 0 0 0 0 0 0 2.4300 0.8400 0.0000 C 0 0 0 0 0 0 1.6200 -1.5000 0.0000 S 0 0 0 0 0 0 0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 -0.1400 1.5000 0.0000 Cl 0 0 0 0 0 0 -3.2500 1.3100 0.0000 C 0 0 0 0 0 0 -4.0600 0.8400 0.0000 C 0 0 0 0 0 0 -4.0600 -0.0900 0.0000 C 0 0 0 0 0 0 -3.2500 -0.5600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 20 1 0 3 4 1 0 3 17 1 0 4 5 2 0 4 16 1 0 5 6 1 0 6 7 1 0 6 15 2 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (6818) R229849 > (6818) C14H13ClN2OS2 > (6818) 324.854797363281 > (6818) > (6818) 86 > (6818) B > (6818) 4 > (6818) MyriaScreenII > (6818) http://myriascreen.com/ > (6818) s1c2c(c(c1C(NC(N1CCCC1)=S)=O)Cl)cccc2 > (6818) (3-chlorobenzo[b]thiophen-2-yl)-N-(pyrrolidinylthioxomethyl)carboxamide > (6818) 3 > (6818) 4 > (6818) 1 > (6818) -4.36009454727173 > (6818) 3.23635339736938 > (6818) 1 > (6818) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 21 0 0 0 0 0 0 0 0999 V2000 -1.8500 -0.7500 0.0000 C 0 0 0 0 0 0 -2.7200 -0.2500 0.0000 C 0 0 0 0 0 0 -2.7200 0.7500 0.0000 C 0 0 0 0 0 0 -1.8500 1.2500 0.0000 C 0 0 0 0 0 0 -0.9900 0.7500 0.0000 C 0 0 0 0 0 0 -0.9800 -0.2500 0.0000 C 0 0 0 0 0 0 -0.1200 1.2500 0.0000 C 0 0 0 0 0 0 -0.1200 2.2500 0.0000 O 0 0 0 0 0 0 0.7500 0.7500 0.0000 N 0 0 0 0 0 0 0.7500 -0.2500 0.0000 C 0 0 0 0 0 0 1.6100 -0.7500 0.0000 C 0 0 0 0 0 0 2.4800 -0.2500 0.0000 N 0 0 0 0 0 0 2.4800 0.7500 0.0000 C 0 0 0 0 0 0 1.6100 1.2500 0.0000 C 0 0 0 0 0 0 3.3500 -0.7500 0.0000 C 0 0 0 0 0 0 -1.8500 2.2500 0.0000 O 0 0 0 0 0 0 -2.7200 2.7500 0.0000 C 0 0 0 0 0 0 -2.7200 3.7500 0.0000 C 0 0 0 0 0 0 -1.8500 4.2500 0.0000 C 0 0 0 0 0 0 -1.8500 -1.7500 0.0000 Cl 0 0 0 0 0 0 3.5800 0.2600 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 16 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 16 17 1 0 17 18 1 0 18 19 3 0 M END > (6819) R231908 > (6819) C15H18Cl2N2O2 > (6819) 329.2255859375 > (6819) > (6819) 86 > (6819) C > (6819) 4 > (6819) MyriaScreenII > (6819) http://myriascreen.com/ > (6819) c1(ccc(c(c1)C(=O)N1CCN(CC1)C)OCC#C)Cl.Cl > (6819) 5-chloro-2-prop-2-ynyloxyphenyl 4-methylpiperazinyl ketone, chloride > (6819) 4 > (6819) 4 > (6819) 3 > (6819) -4.34399557113647 > (6819) 3.03092384338379 > (6819) 2 > (6819) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -1.6900 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 O 0 0 0 0 0 0 0.4200 1.6900 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 2.0900 -1.2100 0.0000 C 0 0 0 0 0 0 1.2600 -1.6900 0.0000 C 0 0 0 0 0 0 2.9300 0.2400 0.0000 C 0 0 0 0 0 0 2.9300 1.2100 0.0000 N 0 0 0 0 0 0 1.2600 1.2100 0.0000 O 0 0 0 0 0 0 -2.0900 -1.6900 0.0000 O 0 0 0 0 0 0 -2.9300 -1.2100 0.0000 C 0 0 0 0 0 0 -2.0900 0.2400 0.0000 O 0 0 0 0 0 0 -2.0900 1.2100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 12 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 2 0 14 15 1 0 16 17 1 0 18 19 1 0 M END > (6820) R232068 > (6820) C14H15NO4 > (6820) 261.277435302734 > (6820) > (6820) 86 > (6820) D > (6820) 4 > (6820) MyriaScreenII > (6820) http://myriascreen.com/ > (6820) c1(c(cc2c(c1OC)c1c(CC2)cno1)OC)OC > (6820) 7,8,9-trimethoxy-4,5-dihydronaphtho[2,1-d]isoxazole > (6820) 5 > (6820) 4 > (6820) 3 > (6820) -3.85177516937256 > (6820) 2.56358957290649 > (6820) 4 > (6820) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 S 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 N 0 0 0 0 0 0 -0.8700 1.5000 0.0000 O 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 17 2 0 7 18 2 0 8 9 2 0 9 10 1 0 9 16 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (6821) R235210 > (6821) C13H12N2O2S > (6821) 260.316558837891 > (6821) > (6821) 86 > (6821) E > (6821) 4 > (6821) MyriaScreenII > (6821) http://myriascreen.com/ > (6821) c1cccc(c1)S(/N=C(\c1ccccc1)N)(=O)=O > (6821) (1Z)-2-phenyl-1-(phenylsulfonyl)-1-azaethen-2-ylamine > (6821) 4 > (6821) 4 > (6821) 0 > (6821) -4.30713987350464 > (6821) 4.13569259643555 > (6821) 2 > (6821) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2500 -1.6900 0.0000 S 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2500 -0.2400 0.0000 N 0 0 0 0 0 0 2.0900 0.2400 0.0000 C 0 0 0 0 0 0 2.9200 -0.2400 0.0000 C 0 0 0 0 0 0 3.7600 0.2400 0.0000 C 0 0 0 0 0 0 3.7600 1.2100 0.0000 C 0 0 0 0 0 0 2.9200 1.6900 0.0000 C 0 0 0 0 0 0 2.0900 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 -1.6900 0.0000 O 0 0 0 0 0 0 -2.9200 -1.6900 0.0000 C 0 0 0 0 0 0 -3.7600 -1.2100 0.0000 C 0 0 0 0 0 0 -3.7600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9200 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (6822) R240370 > (6822) C14H12N2OS > (6822) 256.328155517578 > (6822) > (6822) 86 > (6822) F > (6822) 4 > (6822) MyriaScreenII > (6822) http://myriascreen.com/ > (6822) c12c(sc(n2CNc2ccccc2)=O)cccc1 > (6822) 3-[(phenylamino)methyl]-3-hydrobenzothiazol-2-one > (6822) 3 > (6822) 4 > (6822) 2 > (6822) -4.19365119934082 > (6822) 3.5982677936554 > (6822) 1 > (6822) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -1.6700 0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 S 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.8300 0.9600 0.0000 C 0 0 0 0 0 0 1.6700 0.4800 0.0000 N 0 0 0 0 0 0 2.5000 0.9600 0.0000 C 0 0 0 0 0 0 3.3400 0.4800 0.0000 C 0 0 0 0 0 0 3.3400 -0.4800 0.0000 C 0 0 0 0 0 0 2.5000 -0.9600 0.0000 C 0 0 0 0 0 0 1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 O 0 0 0 0 0 0 -2.5000 -0.9600 0.0000 C 0 0 0 0 0 0 -3.3400 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3400 0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 0.9600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (6823) R240389 > (6823) C13H16N2OS > (6823) 248.348922729492 > (6823) > (6823) 86 > (6823) G > (6823) 4 > (6823) MyriaScreenII > (6823) http://myriascreen.com/ > (6823) c12c(sc(n2CN2CCCCC2)=O)cccc1 > (6823) 3-(piperidylmethyl)-3-hydrobenzothiazol-2-one > (6823) 3 > (6823) 4 > (6823) 1 > (6823) -4.15380907058716 > (6823) 3.30443000793457 > (6823) 1 > (6823) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -3.3200 0.8600 0.0000 C 0 0 0 0 0 0 -3.3200 -0.1000 0.0000 C 0 0 0 0 0 0 -2.4900 -0.5800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.1000 0.0000 C 0 0 0 0 0 0 -1.6600 0.8600 0.0000 C 0 0 0 0 0 0 -2.4900 1.3400 0.0000 C 0 0 0 0 0 0 -2.2400 0.4100 0.0000 C 0 0 0 0 0 0 0.0000 0.8600 0.0000 C 0 0 0 0 0 0 0.0000 -0.1000 0.0000 N 0 0 0 0 0 0 -0.8300 -0.5800 0.0000 C 0 0 0 0 0 0 -0.8300 -1.5400 0.0000 O 0 0 0 0 0 0 0.8300 -0.5800 0.0000 O 0 0 0 0 0 0 0.8300 -1.5400 0.0000 C 0 0 0 0 0 0 1.6600 -2.0100 0.0000 C 0 0 0 0 0 0 1.6600 -2.9700 0.0000 C 0 0 0 0 0 0 0.6800 1.5400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 8 16 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 14 15 2 0 M END > (6824) R240680 > (6824) C12H13NO3 > (6824) 219.240158081055 > (6824) > (6824) 86 > (6824) H > (6824) 4 > (6824) MyriaScreenII > (6824) http://myriascreen.com/ > (6824) C1=CC2C3C(C1C2)C(N(C3=O)OCC=C)=O > (6824) 4-prop-2-enyloxy-4-azatricyclo[5.2.1.0<2,6>]dec-8-ene-3,5-dione > (6824) 4 > (6824) 4 > (6824) 2 > (6824) -3.18351769447327 > (6824) 0.750074326992035 > (6824) 3 > (6824) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.4600 -1.1900 0.0000 C 0 0 0 0 0 0 -3.2900 -0.7100 0.0000 C 0 0 0 0 0 0 -3.2900 0.2400 0.0000 S 0 0 0 0 0 0 -2.4600 0.7100 0.0000 C 0 0 0 0 0 0 -1.6400 0.2400 0.0000 N 0 0 0 0 0 0 -0.8200 0.7100 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8200 0.7100 0.0000 C 0 0 0 0 0 0 1.6400 0.2400 0.0000 N 0 0 0 0 0 0 1.6400 -0.7100 0.0000 C 0 0 0 0 0 0 2.4600 -1.1900 0.0000 S 0 0 0 0 0 0 3.2900 -0.7100 0.0000 C 0 0 0 0 0 0 3.2900 0.2400 0.0000 C 0 0 0 0 0 0 4.1100 0.7100 0.0000 C 0 0 0 0 0 0 4.9300 0.2400 0.0000 C 0 0 0 0 0 0 4.9300 -0.7100 0.0000 C 0 0 0 0 0 0 4.1100 -1.1900 0.0000 C 0 0 0 0 0 0 0.8200 -1.1900 0.0000 O 0 0 0 0 0 0 0.0000 1.1900 0.0000 O 0 0 0 0 0 0 -2.4600 1.6600 0.0000 O 0 0 0 0 0 0 -4.1100 -1.1900 0.0000 C 0 0 0 0 0 0 -4.1100 -2.1300 0.0000 C 0 0 0 0 0 0 -3.2900 -2.6100 0.0000 C 0 0 0 0 0 0 -2.4600 -2.1300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 20 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 19 1 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (6825) R240761 > (6825) C17H14N2O3S2 > (6825) 358.441833496094 > (6825) > (6825) 86 > (6825) A > (6825) 5 > (6825) MyriaScreenII > (6825) http://myriascreen.com/ > (6825) c12c(sc(n2CC(Cn2c(sc3c2cccc3)=O)O)=O)cccc1 > (6825) 3-[2-hydroxy-3-(2-oxo(3-hydrobenzothiazol-3-yl))propyl]-3-hydrobenzothiazol-2- one > (6825) 5 > (6825) 4 > (6825) 5 > (6825) -4.52938795089722 > (6825) 3.29122495651245 > (6825) 3 > (6825) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.5100 0.4800 0.0000 C 0 0 0 0 0 0 -2.5100 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9700 0.0000 S 0 0 0 0 0 0 -0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 0.4800 0.0000 N 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 1.9300 0.0000 C 0 0 0 0 0 0 0.8400 2.4200 0.0000 S 0 0 0 0 0 0 0.8400 3.3800 0.0000 C 0 0 0 0 0 0 1.6700 3.8700 0.0000 C 0 0 0 0 0 0 1.6700 4.8300 0.0000 O 0 0 0 0 0 0 0.0000 -0.9700 0.0000 N 0 0 0 0 0 0 0.8400 -0.4800 0.0000 O 0 0 0 0 0 0 1.6700 -0.9700 0.0000 C 0 0 0 0 0 0 2.5100 -0.4800 0.0000 C 0 0 0 0 0 0 3.3500 -0.9700 0.0000 O 0 0 0 0 0 0 -3.3500 -0.9700 0.0000 C 0 0 0 0 0 0 -4.1800 -0.4800 0.0000 C 0 0 0 0 0 0 -4.1800 0.4800 0.0000 C 0 0 0 0 0 0 -3.3500 0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (6826) R241628 > (6826) C13H18N2O3S2 > (6826) 314.429595947266 > (6826) > (6826) 86 > (6826) B > (6826) 5 > (6826) MyriaScreenII > (6826) http://myriascreen.com/ > (6826) c12c(s\c(n2CCSCCO)=N\OCCO)cccc1 > (6826) 2-(2-{2-[(2-hydroxyethoxy)azamethylene]-3-hydrobenzothiazol-3-yl}ethylthio)eth an-1-ol > (6826) 5 > (6826) 4 > (6826) 10 > (6826) -4.00596380233765 > (6826) 2.60888051986694 > (6826) 3 > (6826) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.0000 0.0000 C 0 0 0 0 0 0 -0.8300 -0.9500 0.0000 C 0 0 0 0 0 0 0.0000 -1.4300 0.0000 S 0 0 0 0 0 0 0.8300 -0.9500 0.0000 C 0 0 0 0 0 0 0.8300 0.0000 0.0000 N 0 0 0 0 0 0 1.6500 0.4800 0.0000 S 0 0 0 0 0 0 2.4800 0.0000 0.0000 C 0 0 0 0 0 0 1.6500 1.4300 0.0000 O 0 0 0 0 0 0 1.6500 -0.4800 0.0000 O 0 0 0 0 0 0 1.6500 -1.4300 0.0000 O 0 0 0 0 0 0 -1.6500 -1.4300 0.0000 C 0 0 0 0 0 0 -2.4800 -0.9500 0.0000 C 0 0 0 0 0 0 -2.4800 0.0000 0.0000 C 0 0 0 0 0 0 -1.6500 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 10 2 0 5 6 1 0 6 7 1 0 6 8 2 0 6 9 2 0 11 12 2 0 12 13 1 0 13 14 2 0 M END > (6827) R241911 > (6827) C8H7NO3S2 > (6827) 229.280517578125 > (6827) > (6827) 86 > (6827) C > (6827) 5 > (6827) MyriaScreenII > (6827) http://myriascreen.com/ > (6827) c12c(sc(n2S(C)(=O)=O)=O)cccc1 > (6827) 3-(methylsulfonyl)-3-hydrobenzothiazol-2-one > (6827) 4 > (6827) 4 > (6827) 0 > (6827) -2.82513856887817 > (6827) -0.410232692956924 > (6827) 3 > (6827) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.5200 0.0000 0.0000 C 0 0 0 0 0 0 -2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 -1.4500 0.0000 S 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8400 0.0000 0.0000 C 0 0 0 0 0 0 1.6800 0.4800 0.0000 N 0 0 0 0 0 0 2.5200 0.0000 0.0000 C 0 0 0 0 0 0 3.3600 0.4800 0.0000 C 0 0 0 0 0 0 4.2000 0.0000 0.0000 C 0 0 0 0 0 0 4.2000 -0.9700 0.0000 C 0 0 0 0 0 0 3.3600 -1.4500 0.0000 C 0 0 0 0 0 0 2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 3.3600 1.4500 0.0000 Cl 0 0 0 0 0 0 0.8400 0.9700 0.0000 O 0 0 0 0 0 0 0.0000 -1.4500 0.0000 O 0 0 0 0 0 0 -3.3600 -1.4500 0.0000 C 0 0 0 0 0 0 -4.2000 -0.9700 0.0000 C 0 0 0 0 0 0 -4.2000 0.0000 0.0000 C 0 0 0 0 0 0 -3.3600 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 1 0 4 17 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (6828) R242101 > (6828) C15H11ClN2O2S > (6828) 318.783325195313 > (6828) > (6828) 86 > (6828) D > (6828) 5 > (6828) MyriaScreenII > (6828) http://myriascreen.com/ > (6828) c12c(sc(n2CC(Nc2c(cccc2)Cl)=O)=O)cccc1 > (6828) N-(2-chlorophenyl)-2-(2-oxo(3-hydrobenzothiazol-3-yl))acetamide > (6828) 4 > (6828) 4 > (6828) 2 > (6828) -4.26190090179443 > (6828) 3.28146290779114 > (6828) 2 > (6828) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.6700 0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5100 -0.9700 0.0000 C 0 0 0 0 0 0 -3.3500 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3500 0.4800 0.0000 C 0 0 0 0 0 0 -2.5100 0.9700 0.0000 C 0 0 0 0 0 0 -4.1800 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 S 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 1.6700 0.4800 0.0000 C 0 0 0 0 0 0 2.5100 0.9700 0.0000 C 0 0 0 0 0 0 3.3500 0.4800 0.0000 C 0 0 0 0 0 0 3.3500 -0.4800 0.0000 C 0 0 0 0 0 0 2.5100 -0.9700 0.0000 C 0 0 0 0 0 0 1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 4.1800 -0.9700 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 8 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (6829) R242381 > (6829) C16H16N2S > (6829) 268.382507324219 > (6829) > (6829) 86 > (6829) E > (6829) 5 > (6829) MyriaScreenII > (6829) http://myriascreen.com/ > (6829) c12c(cc(cc1)C)sc(n2Cc1ccc(cc1)C)=N > (6829) 6-methyl-3-[(4-methylphenyl)methyl]-3-hydrobenzothiazol-2-imine > (6829) 2 > (6829) 4 > (6829) 1 > (6829) -4.68671417236328 > (6829) 4.88383102416992 > (6829) 0 > (6829) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.5000 0.0000 0.0000 C 0 0 0 0 0 0 -2.5000 -0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 -1.4400 0.0000 S 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.0000 0.0000 C 0 0 0 0 0 0 1.6700 0.4800 0.0000 N 0 0 0 0 0 0 2.5000 0.0000 0.0000 O 0 0 0 0 0 0 3.3400 0.4800 0.0000 C 0 0 0 0 0 0 4.1700 0.0000 0.0000 C 0 0 0 0 0 0 3.3400 1.4400 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 O 0 0 0 0 0 0 0.0000 -1.4400 0.0000 O 0 0 0 0 0 0 -3.3400 -1.4400 0.0000 C 0 0 0 0 0 0 -4.1700 -0.9600 0.0000 C 0 0 0 0 0 0 -4.1700 0.0000 0.0000 C 0 0 0 0 0 0 -3.3400 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 13 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (6830) R242462 > (6830) C12H14N2O3S > (6830) 266.320831298828 > (6830) > (6830) 86 > (6830) F > (6830) 5 > (6830) MyriaScreenII > (6830) http://myriascreen.com/ > (6830) c12c(sc(n2CC(NOC(C)C)=O)=O)cccc1 > (6830) N-(methylethoxy)-2-(2-oxo(3-hydrobenzothiazol-3-yl))acetamide > (6830) 5 > (6830) 4 > (6830) 4 > (6830) -3.68158316612244 > (6830) 1.97114181518555 > (6830) 3 > (6830) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.0700 0.4800 0.0000 C 0 0 0 0 0 0 -2.0700 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2400 -0.9600 0.0000 S 0 0 0 0 0 0 -0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4100 0.4800 0.0000 N 0 0 0 0 0 0 0.4100 -0.9600 0.0000 N 0 0 0 0 0 0 1.2400 -0.4800 0.0000 C 0 0 0 0 0 0 2.0700 -0.9600 0.0000 O 0 0 0 0 0 0 2.9000 -0.4800 0.0000 C 0 0 0 0 0 0 3.7300 -0.9600 0.0000 C 0 0 0 0 0 0 1.2400 0.4800 0.0000 O 0 0 0 0 0 0 -2.9000 -0.9600 0.0000 C 0 0 0 0 0 0 -3.7300 -0.4800 0.0000 C 0 0 0 0 0 0 -3.7300 0.4800 0.0000 C 0 0 0 0 0 0 -2.9000 0.9600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (6831) R242756 > (6831) C10H10N2O2S > (6831) 222.267684936523 > (6831) > (6831) 86 > (6831) G > (6831) 5 > (6831) MyriaScreenII > (6831) http://myriascreen.com/ > (6831) c12c(sc(n2)NC(OCC)=O)cccc1 > (6831) N-benzothiazol-2-ylethoxycarboxamide > (6831) 4 > (6831) 4 > (6831) 2 > (6831) -3.58285212516785 > (6831) 2.25354361534119 > (6831) 2 > (6831) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -1.7000 0.0000 S 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 1.7000 0.0000 C 0 0 0 0 0 0 0.4200 -1.7000 0.0000 N 0 0 0 0 0 0 1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 2.1000 -1.7000 0.0000 N 0 0 0 0 0 0 2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 3.7900 -1.7000 0.0000 C 0 0 0 0 0 0 4.6300 -1.2100 0.0000 C 0 0 0 0 0 0 4.6300 -0.2400 0.0000 C 0 0 0 0 0 0 3.7900 0.2400 0.0000 C 0 0 0 0 0 0 2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -0.2400 0.0000 O 0 0 0 0 0 0 -2.9400 -1.7000 0.0000 C 0 0 0 0 0 0 -3.7900 -1.2100 0.0000 C 0 0 0 0 0 0 -3.7900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 0.2400 0.0000 C 0 0 0 0 0 0 -4.6300 -1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 1 0 6 7 1 0 7 8 3 0 9 10 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (6832) R242764 > (6832) C18H15N3OS > (6832) 321.402709960938 > (6832) > (6832) 86 > (6832) H > (6832) 5 > (6832) MyriaScreenII > (6832) http://myriascreen.com/ > (6832) c12c(s\c(n2CC#C)=N\C(Nc2ccccc2)=O)cc(cc1)C > (6832) 2-(6-methyl-3-prop-2-ynyl(3-hydrobenzothiazol-2-ylidene))-N-phenyl-2-azaacetam ide > (6832) 4 > (6832) 4 > (6832) 1 > (6832) -5.12517690658569 > (6832) 5.64102077484131 > (6832) 1 > (6832) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.6200 1.6700 0.0000 C 0 0 0 0 0 0 -0.6200 0.7200 0.0000 C 0 0 0 0 0 0 0.2100 0.2400 0.0000 N 0 0 0 0 0 0 1.0300 0.7200 0.0000 C 0 0 0 0 0 0 1.0300 1.6700 0.0000 S 0 0 0 0 0 0 1.8600 0.2400 0.0000 S 0 0 0 0 0 0 1.8600 -0.7200 0.0000 C 0 0 0 0 0 0 1.0300 -1.2000 0.0000 C 0 0 0 0 0 0 0.2100 -0.7200 0.0000 C 0 0 0 0 0 0 1.0300 -2.1500 0.0000 Br 0 0 0 0 0 0 -1.4500 0.2400 0.0000 C 0 0 0 0 0 0 -2.2800 0.7200 0.0000 C 0 0 0 0 0 0 -2.2800 1.6700 0.0000 C 0 0 0 0 0 0 -1.4500 2.1500 0.0000 C 0 0 0 0 0 0 2.2800 1.3700 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 M CHG 2 3 1 15 -1 M END > (6833) R243337 > (6833) C10H9Br2NS2 > (6833) 367.128204345703 > (6833) > (6833) 86 > (6833) A > (6833) 6 > (6833) MyriaScreenII > (6833) http://myriascreen.com/ > (6833) c12c([n+]3c(s2)SCC(C3)Br)cccc1.[Br-] > (6833) 3-bromo-2H,3H,4H-1,3-thiazino[2,3-b]benzothiazole, bromide > (6833) 1 > (6833) 4 > (6833) 0 > (6833) -4.17178821563721 > (6833) 4.95930004119873 > (6833) 0 > (6833) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.2500 1.2100 0.0000 C 0 0 0 0 0 0 -1.2500 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 1.6900 0.0000 C 0 0 0 0 0 0 2.0900 1.2100 0.0000 C 0 0 0 0 0 0 2.0900 0.2400 0.0000 C 0 0 0 0 0 0 1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 2.9200 1.6900 0.0000 C 0 0 0 0 0 0 2.0900 2.1700 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2500 -1.6900 0.0000 C 0 0 0 0 0 0 -2.0900 -1.2100 0.0000 O 0 0 0 0 0 0 -1.2500 -2.6500 0.0000 O 0 0 0 0 0 0 -2.0900 1.6900 0.0000 C 0 0 0 0 0 0 -2.0900 2.6500 0.0000 C 0 0 0 0 0 0 -2.9200 1.2100 0.0000 C 0 0 0 0 0 0 -1.2500 2.1700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 3 4 2 0 3 12 1 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 10 1 0 7 11 1 0 8 9 1 0 12 13 1 0 13 14 1 0 13 15 2 0 16 17 1 0 16 18 1 0 16 19 1 0 M END > (6834) R245127 > (6834) C17H24O2 > (6834) 260.376373291016 > (6834) > (6834) 86 > (6834) B > (6834) 6 > (6834) MyriaScreenII > (6834) http://myriascreen.com/ > (6834) c1(cc(c2c(c1)C(CC2)(C)C)CC(O)=O)C(C)(C)C > (6834) 2-[6-(tert-butyl)-1,1-dimethylindan-4-yl]acetic acid > (6834) 2 > (6834) 3 > (6834) 3 > (6834) -4.99897861480713 > (6834) 6.16844892501831 > (6834) 2 > (6834) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.2400 0.4800 0.0000 C 0 0 0 0 0 0 -1.2400 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4100 -0.9500 0.0000 S 0 0 0 0 0 0 0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 0.4100 0.4800 0.0000 N 0 0 0 0 0 0 1.2400 0.9500 0.0000 C 0 0 0 0 0 0 2.0600 0.4800 0.0000 C 0 0 0 0 0 0 2.8900 0.9500 0.0000 O 0 0 0 0 0 0 2.0600 -0.4800 0.0000 O 0 0 0 0 0 0 1.2400 -0.9500 0.0000 O 0 0 0 0 0 0 -2.0600 -0.9500 0.0000 C 0 0 0 0 0 0 -2.8900 -0.4800 0.0000 C 0 0 0 0 0 0 -2.8900 0.4800 0.0000 C 0 0 0 0 0 0 -2.0600 0.9500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 10 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 11 12 2 0 12 13 1 0 13 14 2 0 M END > (6835) R245364 > (6835) C9H7NO3S > (6835) 209.225524902344 > (6835) > (6835) 86 > (6835) C > (6835) 6 > (6835) MyriaScreenII > (6835) http://myriascreen.com/ > (6835) c12c(sc(n2CC(O)=O)=O)cccc1 > (6835) 2-(2-oxo-3-hydrobenzothiazol-3-yl)acetic acid > (6835) 4 > (6835) 4 > (6835) 3 > (6835) -3.06101703643799 > (6835) 1.27420580387115 > (6835) 3 > (6835) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.9000 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 N 0 0 0 0 0 0 0.4300 1.7500 0.0000 O 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 N 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 19 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 M END > (6836) R245836 > (6836) C16H14N2O2 > (6836) 266.299438476563 > (6836) > (6836) 86 > (6836) D > (6836) 6 > (6836) MyriaScreenII > (6836) http://myriascreen.com/ > (6836) c1ccc(cc1)C(/C=C\C(=N\O)c1ccccc1)=N\O > (6836) (2E)-1,4-di(hydroxyimino)-1,4-diphenylbut-2-ene > (6836) 4 > (6836) 4 > (6836) 4 > (6836) -4.32034921646118 > (6836) 4.21621704101563 > (6836) 2 > (6836) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 1 0 0 0 0 0999 V2000 -2.0300 0.9400 0.0000 C 0 0 0 0 0 0 -2.0300 0.0000 0.0000 C 0 0 0 0 0 0 -1.2200 -0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 0.0000 0.0000 C 0 0 0 0 0 0 -0.4100 0.9400 0.0000 C 0 0 0 0 0 0 -1.2200 1.4100 0.0000 C 0 0 0 0 0 0 0.4100 -0.4700 0.0000 N 0 0 0 0 0 0 0.4100 -1.4100 0.0000 O 0 0 0 0 0 0 1.2200 -1.8800 0.0000 C 0 0 0 0 0 0 2.0300 -1.4100 0.0000 C 0 0 1 0 0 0 2.0300 -2.3400 0.0000 H 0 0 0 0 0 0 2.0300 -0.4700 0.0000 C 0 0 1 0 0 0 2.0300 0.4700 0.0000 H 0 0 0 0 0 0 2.8400 0.0000 0.0000 C 0 0 0 0 0 0 3.6500 -0.4700 0.0000 S 0 0 0 0 0 0 3.6500 -1.4100 0.0000 C 0 0 0 0 0 0 -2.8400 1.4100 0.0000 C 0 0 0 0 0 0 -2.8400 2.3400 0.0000 C 0 0 0 0 0 0 -3.6500 0.9400 0.0000 C 0 0 0 0 0 0 -2.0300 1.8800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 12 7 1 0 8 9 1 0 10 9 1 0 10 11 1 6 10 12 1 0 10 16 1 0 12 13 1 6 12 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 M END > (6837) R245976 > (6837) C15H21NOS > (6837) 263.403869628906 > (6837) > (6837) 86 > (6837) E > (6837) 6 > (6837) MyriaScreenII > (6837) http://myriascreen.com/ > (6837) c1(ccc(cc1)N1OC[C@H]2([C@@H]1(CSC2)))C(C)(C)C > (6837) (1R,5R)-6-[4-(tert-butyl)phenyl]-7-oxa-3-thia-6-azabicyclo[3.3.0]octane > (6837) 2 > (6837) 4 > (6837) 0 > (6837) -4.8430700302124 > (6837) 5.23400592803955 > (6837) 1 > (6837) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 N 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 2.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 N 0 0 0 0 0 0 -0.8700 2.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 N 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 1.7300 -2.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 12 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 3 0 10 11 3 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (6838) R246352 > (6838) C15H17N3O > (6838) 255.319595336914 > (6838) > (6838) 86 > (6838) F > (6838) 6 > (6838) MyriaScreenII > (6838) http://myriascreen.com/ > (6838) C/12=C(OC(=NC1=C(\C#N)C#N)C(C)(C)C)CCCC2 > (6838) [2-(tert-butyl)-5,6,7,8-tetrahydrobenzo[1,2-e]1,3-oxazin-4-ylidene]methane-1,1 -dicarbonitrile > (6838) 4 > (6838) 4 > (6838) 0 > (6838) -4.17774343490601 > (6838) 3.30451989173889 > (6838) 1 > (6838) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -2.7200 1.4200 0.0000 N 0 0 0 0 0 0 -3.3600 0.6600 0.0000 C 0 0 0 0 0 0 -4.3400 0.8300 0.0000 C 0 0 0 0 0 0 -3.0200 -0.2800 0.0000 C 0 0 0 0 0 0 -3.7000 1.6000 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 O 0 0 0 0 0 0 0.0000 2.2500 0.0000 C 0 0 0 0 0 0 -0.8700 2.7500 0.0000 C 0 0 0 0 0 0 -0.8700 3.7500 0.0000 C 0 0 0 0 0 0 0.0000 4.2500 0.0000 C 0 0 0 0 0 0 0.8700 3.7500 0.0000 C 0 0 0 0 0 0 0.8700 2.7500 0.0000 C 0 0 0 0 0 0 0.0000 5.2500 0.0000 O 0 0 0 0 0 0 0.8600 5.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0600 2.3600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 1 0 2 3 1 0 2 4 1 0 2 5 1 0 6 7 1 0 7 8 1 0 7 18 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (6839) R246700 > (6839) C20H25NO3 > (6839) 327.423431396484 > (6839) > (6839) 86 > (6839) G > (6839) 6 > (6839) MyriaScreenII > (6839) http://myriascreen.com/ > (6839) C(N(CC(C(=O)c1ccc(cc1)OC)c1ccccc1)O)(C)(C)C > (6839) 3-[(tert-butyl)(hydroxyamino)]-1-(4-methoxyphenyl)-2-phenylpropan-1-one > (6839) 4 > (6839) 4 > (6839) 4 > (6839) -5.01898145675659 > (6839) 4.97781705856323 > (6839) 3 > (6839) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.1700 0.6900 0.0000 S 0 0 0 0 0 0 -3.9700 1.1500 0.0000 C 0 0 0 0 0 0 -3.9700 2.0600 0.0000 C 0 0 0 0 0 0 -2.3900 2.0600 0.0000 C 0 0 0 0 0 0 -2.3900 1.1500 0.0000 C 0 0 0 0 0 0 -1.5900 0.6900 0.0000 C 0 0 0 0 0 0 -0.8000 1.1500 0.0000 C 0 0 0 0 0 0 0.0000 0.6900 0.0000 C 0 0 0 0 0 0 0.7900 1.1500 0.0000 C 0 0 0 0 0 0 1.5900 0.6900 0.0000 C 0 0 0 0 0 0 1.5900 1.6000 0.0000 O 0 0 0 0 0 0 2.3800 1.1500 0.0000 C 0 0 0 0 0 0 3.1700 0.6900 0.0000 S 0 0 0 0 0 0 3.9700 1.1500 0.0000 C 0 0 0 0 0 0 3.9700 2.0600 0.0000 C 0 0 0 0 0 0 2.3800 2.0600 0.0000 C 0 0 0 0 0 0 0.0000 -0.2300 0.0000 C 0 0 0 0 0 0 -0.8000 -0.6900 0.0000 S 0 0 0 0 0 0 -0.8000 -1.6000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0600 0.0000 C 0 0 0 0 0 0 0.7900 -0.6900 0.0000 C 0 0 0 0 0 0 -1.5900 1.6000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 22 2 0 7 8 1 0 8 9 1 0 8 17 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (6840) R247693 > (6840) C17H14O2S3 > (6840) 346.494964599609 > (6840) > (6840) 86 > (6840) H > (6840) 6 > (6840) MyriaScreenII > (6840) http://myriascreen.com/ > (6840) s1cccc1C(CC(CC(=O)c1sccc1)c1sccc1)=O > (6840) 1,3,5-tri(2-thienyl)pentane-1,5-dione > (6840) 2 > (6840) 4 > (6840) 7 > (6840) -5.0147819519043 > (6840) 4.86461400985718 > (6840) 2 > (6840) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.0300 1.4800 0.0000 C 0 0 0 0 0 0 0.7900 2.1400 0.0000 C 0 0 0 0 0 0 1.7600 1.9000 0.0000 C 0 0 0 0 0 0 2.2900 2.7500 0.0000 C 0 0 0 0 0 0 1.6400 3.5100 0.0000 C 0 0 0 0 0 0 0.7100 3.1300 0.0000 S 0 0 0 0 0 0 -0.9100 1.8100 0.0000 O 0 0 0 0 0 0 0.2300 0.4900 0.0000 N 0 0 0 0 0 0 -0.5200 -0.1700 0.0000 C 0 0 0 0 0 0 -1.1800 0.5700 0.0000 C 0 0 0 0 0 0 0.1500 -0.9200 0.0000 C 0 0 0 0 0 0 -1.2600 -0.8500 0.0000 C 0 0 0 0 0 0 1.1900 0.1900 0.0000 C 0 0 0 0 0 0 2.1800 0.2100 0.0000 C 0 0 0 0 0 0 2.6500 1.0800 0.0000 C 0 0 0 0 0 0 3.6500 1.1000 0.0000 C 0 0 0 0 0 0 4.1700 0.2400 0.0000 C 0 0 0 0 0 0 3.6900 -0.6400 0.0000 C 0 0 0 0 0 0 2.6900 -0.6500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 5 6 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 11 1 0 9 12 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (6841) ST042422 > (6841) C16H19NOS > (6841) 273.398986816406 > (6841) > (6841) 86 > (6841) A > (6841) 7 > (6841) MyriaScreenII > (6841) http://myriascreen.com/ > (6841) C(N(C(C)(C)C)Cc1ccccc1)(c1sccc1)=O > (6841) N-(tert-butyl)-N-benzyl-2-thienylcarboxamide > (6841) 2 > (6841) 4 > (6841) 2 > (6841) -4.75965452194214 > (6841) 4.71305656433105 > (6841) 1 > (6841) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 2.8800 1.7300 0.0000 C 0 0 0 0 0 0 3.0800 0.7700 0.0000 C 0 0 0 0 0 0 2.3400 0.0900 0.0000 C 0 0 0 0 0 0 1.4000 0.4100 0.0000 C 0 0 0 0 0 0 0.6500 -0.2700 0.0000 C 0 0 0 0 0 0 -0.3100 0.0500 0.0000 N 0 0 0 0 0 0 -0.5100 1.0200 0.0000 C 0 0 0 0 0 0 -1.4500 1.3200 0.0000 C 0 0 0 0 0 0 -1.7700 2.2800 0.0000 C 0 0 0 0 0 0 -2.7700 2.2800 0.0000 C 0 0 0 0 0 0 -3.0800 1.3200 0.0000 C 0 0 0 0 0 0 -2.2600 0.7400 0.0000 S 0 0 0 0 0 0 0.2300 1.6800 0.0000 O 0 0 0 0 0 0 -1.0300 -0.6300 0.0000 C 0 0 0 0 0 0 -2.0000 -0.3100 0.0000 C 0 0 0 0 0 0 -2.7400 -0.9800 0.0000 C 0 0 0 0 0 0 -2.5300 -1.9700 0.0000 C 0 0 0 0 0 0 -1.5700 -2.2800 0.0000 C 0 0 0 0 0 0 -0.8300 -1.6100 0.0000 N 0 0 0 0 0 0 1.1800 1.3700 0.0000 C 0 0 0 0 0 0 1.9200 2.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 21 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 20 2 0 5 6 1 0 6 7 1 0 6 14 1 0 7 8 1 0 7 13 2 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 11 12 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 1 0 M END > (6842) ST042431 > (6842) C17H14N2OS > (6842) 294.377044677734 > (6842) > (6842) 86 > (6842) B > (6842) 7 > (6842) MyriaScreenII > (6842) http://myriascreen.com/ > (6842) c1ccc(CN(C(c2sccc2)=O)c2ncccc2)cc1 > (6842) N-benzyl-N-(2-pyridyl)-2-thienylcarboxamide > (6842) 3 > (6842) 4 > (6842) 2 > (6842) -4.34700727462769 > (6842) 3.0294816493988 > (6842) 1 > (6842) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.7400 2.2500 0.0000 C 0 0 0 0 0 0 1.7500 2.2300 0.0000 C 0 0 0 0 0 0 2.2500 1.3500 0.0000 C 0 0 0 0 0 0 1.7300 0.4700 0.0000 C 0 0 0 0 0 0 0.7100 0.4900 0.0000 C 0 0 0 0 0 0 0.2200 1.3800 0.0000 C 0 0 0 0 0 0 2.2300 -0.4100 0.0000 C 0 0 0 0 0 0 3.2400 -0.4200 0.0000 C 0 0 0 0 0 0 1.7100 -1.2900 0.0000 N 0 0 0 0 0 0 0.6900 -1.2800 0.0000 S 0 0 0 0 0 0 -0.2900 -1.2700 0.0000 C 0 0 0 0 0 0 -0.7800 -2.1200 0.0000 C 0 0 0 0 0 0 -1.7600 -2.1200 0.0000 C 0 0 0 0 0 0 -2.2600 -1.2700 0.0000 C 0 0 0 0 0 0 -1.7600 -0.4100 0.0000 C 0 0 0 0 0 0 -0.7800 -0.4100 0.0000 C 0 0 0 0 0 0 -3.2400 -1.2700 0.0000 Cl 0 0 0 0 0 0 0.7000 -2.2500 0.0000 O 0 0 0 0 0 0 0.6900 -0.2800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 10 18 2 0 10 19 2 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 M END > (6843) ST042459 > (6843) C14H14ClNO2S > (6843) 295.789398193359 > (6843) > (6843) 86 > (6843) C > (6843) 7 > (6843) MyriaScreenII > (6843) http://myriascreen.com/ > (6843) c1ccc(C(NS(c2ccc(cc2)Cl)(=O)=O)C)cc1 > (6843) [(4-chlorophenyl)sulfonyl](phenylethyl)amine > (6843) 3 > (6843) 4 > (6843) 1 > (6843) -4.54012250900269 > (6843) 4.37977266311646 > (6843) 2 > (6843) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 5.0000 0.3300 0.0000 C 0 0 0 0 0 0 4.4800 -0.5400 0.0000 C 0 0 0 0 0 0 3.4700 -0.5200 0.0000 C 0 0 0 0 0 0 2.9800 0.3600 0.0000 C 0 0 0 0 0 0 3.5000 1.2300 0.0000 C 0 0 0 0 0 0 4.5100 1.2100 0.0000 C 0 0 0 0 0 0 3.0100 2.1100 0.0000 O 0 0 0 0 0 0 3.5400 2.9800 0.0000 C 0 0 0 0 0 0 1.9600 0.3800 0.0000 N 0 0 0 0 0 0 1.4800 1.2600 0.0000 C 0 0 0 0 0 0 0.4600 1.2700 0.0000 C 0 0 0 0 0 0 -0.0600 0.4000 0.0000 N 0 0 0 0 0 0 0.4400 -0.4700 0.0000 C 0 0 0 0 0 0 1.4500 -0.4900 0.0000 C 0 0 0 0 0 0 -1.0500 0.4100 0.0000 S 0 0 0 0 0 0 -2.0300 0.4100 0.0000 C 0 0 0 0 0 0 -2.5200 1.2600 0.0000 C 0 0 0 0 0 0 -3.5000 1.2600 0.0000 C 0 0 0 0 0 0 -3.9900 0.4100 0.0000 C 0 0 0 0 0 0 -5.0000 0.4100 0.0000 C 0 0 0 0 0 0 -3.5000 -0.4400 0.0000 C 0 0 0 0 0 0 -2.5200 -0.4400 0.0000 C 0 0 0 0 0 0 -1.0500 -0.5700 0.0000 O 0 0 0 0 0 0 -1.0500 1.3900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 1 0 15 23 2 0 15 24 2 0 16 17 1 0 16 22 2 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 M END > (6844) ST042463 > (6844) C18H22N2O3S > (6844) 346.450347900391 > (6844) > (6844) 86 > (6844) D > (6844) 7 > (6844) MyriaScreenII > (6844) http://myriascreen.com/ > (6844) c1ccc(N2CCN(S(c3ccc(cc3)C)(=O)=O)CC2)c(OC)c1 > (6844) 1-(2-methoxyphenyl)-4-[(4-methylphenyl)sulfonyl]piperazine > (6844) 5 > (6844) 4 > (6844) 1 > (6844) -4.8141918182373 > (6844) 3.92089104652405 > (6844) 3 > (6844) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -4.7700 0.0200 0.0000 C 0 0 0 0 0 0 -4.2500 -0.8600 0.0000 O 0 0 0 0 0 0 -3.2500 -0.8600 0.0000 C 0 0 0 0 0 0 -2.7500 -1.7100 0.0000 C 0 0 0 0 0 0 -1.7700 -1.7100 0.0000 C 0 0 0 0 0 0 -1.2800 -0.8600 0.0000 C 0 0 0 0 0 0 -1.7700 -0.0100 0.0000 C 0 0 0 0 0 0 -2.7500 -0.0100 0.0000 C 0 0 0 0 0 0 -0.3100 -0.8600 0.0000 S 0 0 0 0 0 0 -0.3100 -1.8500 0.0000 O 0 0 0 0 0 0 -0.3100 0.1300 0.0000 O 0 0 0 0 0 0 0.7000 -0.8700 0.0000 N 0 0 0 0 0 0 1.2100 0.0000 0.0000 C 0 0 0 0 0 0 0.7200 0.8800 0.0000 C 0 0 0 0 0 0 1.2400 1.7500 0.0000 C 0 0 0 0 0 0 2.2500 1.7300 0.0000 C 0 0 0 0 0 0 2.7500 0.8500 0.0000 C 0 0 0 0 0 0 3.7700 0.8300 0.0000 C 0 0 0 0 0 0 3.7500 -0.1800 0.0000 F 0 0 0 0 0 0 3.7800 1.8500 0.0000 F 0 0 0 0 0 0 4.7700 0.8100 0.0000 F 0 0 0 0 0 0 2.2300 -0.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 13 22 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 22 1 0 18 19 1 0 18 20 1 0 18 21 1 0 M END > (6845) ST042474 > (6845) C14H12F3NO3S > (6845) 331.3154296875 > (6845) > (6845) 86 > (6845) E > (6845) 7 > (6845) MyriaScreenII > (6845) http://myriascreen.com/ > (6845) COc1ccc(S(Nc2cc(C(F)(F)F)ccc2)(=O)=O)cc1 > (6845) [(4-methoxyphenyl)sulfonyl][3-(trifluoromethyl)phenyl]amine > (6845) 4 > (6845) 4 > (6845) 0 > (6845) -4.35627555847168 > (6845) 3.88818597793579 > (6845) 3 > (6845) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 3.0100 -2.1700 0.0000 C 0 0 0 0 0 0 2.0100 -2.1700 0.0000 C 0 0 0 0 0 0 1.5000 -1.3000 0.0000 C 0 0 0 0 0 0 2.0100 -0.4500 0.0000 C 0 0 0 0 0 0 3.0100 -0.4300 0.0000 C 0 0 0 0 0 0 3.5000 -1.3000 0.0000 C 0 0 0 0 0 0 3.5000 0.4300 0.0000 C 0 0 0 0 0 0 1.5000 0.4300 0.0000 N 0 0 0 0 0 0 2.0100 1.2900 0.0000 C 0 0 0 0 0 0 1.5000 2.1700 0.0000 C 0 0 0 0 0 0 0.5000 0.4200 0.0000 S 0 0 0 0 0 0 -0.5000 0.4200 0.0000 C 0 0 0 0 0 0 -0.9900 1.2900 0.0000 C 0 0 0 0 0 0 -1.9900 1.2900 0.0000 C 0 0 0 0 0 0 -2.5000 0.4200 0.0000 C 0 0 0 0 0 0 -1.9900 -0.4300 0.0000 C 0 0 0 0 0 0 -0.9900 -0.4300 0.0000 C 0 0 0 0 0 0 -3.5000 0.4200 0.0000 F 0 0 0 0 0 0 0.5100 1.4200 0.0000 O 0 0 0 0 0 0 0.5000 -0.5800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 1 0 11 19 2 0 11 20 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (6846) ST042525 > (6846) C15H16FNO2S > (6846) 293.361968994141 > (6846) > (6846) 86 > (6846) F > (6846) 7 > (6846) MyriaScreenII > (6846) http://myriascreen.com/ > (6846) c1ccc(N(S(c2ccc(cc2)F)(=O)=O)CC)c(C)c1 > (6846) ethyl[(4-fluorophenyl)sulfonyl](2-methylphenyl)amine > (6846) 3 > (6846) 4 > (6846) 1 > (6846) -4.52058029174805 > (6846) 3.95841860771179 > (6846) 2 > (6846) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 2.9900 -0.3900 0.0000 C 0 0 0 0 0 0 3.5000 0.4700 0.0000 C 0 0 0 0 0 0 3.0100 1.3400 0.0000 C 0 0 0 0 0 0 2.0100 1.3400 0.0000 C 0 0 0 0 0 0 1.5100 0.4900 0.0000 C 0 0 0 0 0 0 1.9900 -0.3800 0.0000 C 0 0 0 0 0 0 1.5200 2.2200 0.0000 C 0 0 0 0 0 0 0.5200 2.2200 0.0000 O 0 0 0 0 0 0 0.0200 1.3600 0.0000 C 0 0 0 0 0 0 0.5100 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.3700 0.0000 C 0 0 0 0 0 0 -1.0000 -0.3700 0.0000 C 0 0 0 0 0 0 -1.5000 0.5100 0.0000 C 0 0 0 0 0 0 -0.9900 1.3700 0.0000 C 0 0 0 0 0 0 -1.5000 -1.2300 0.0000 N 0 0 0 0 0 0 -1.0100 -2.1000 0.0000 S 0 0 0 0 0 0 -0.5200 -2.9700 0.0000 C 0 0 0 0 0 0 -1.8800 -2.5900 0.0000 O 0 0 0 0 0 0 -0.1400 -1.6100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 18 2 0 16 19 2 0 M END > (6847) ST042561 > (6847) C14H15NO3S > (6847) 277.344055175781 > (6847) > (6847) 86 > (6847) G > (6847) 7 > (6847) MyriaScreenII > (6847) http://myriascreen.com/ > (6847) c1ccc(COc2ccc(NS(=O)(=O)C)cc2)cc1 > (6847) (methylsulfonyl)[4-(phenylmethoxy)phenyl]amine > (6847) 4 > (6847) 4 > (6847) 1 > (6847) -4.0597243309021 > (6847) 2.8840765953064 > (6847) 3 > (6847) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 10 0 0 0 0 0 0 0 0999 V2000 -2.2500 0.0100 0.0000 C 0 0 0 0 0 0 -1.2500 0.0000 0.0000 S 0 0 0 0 0 0 -1.2400 1.0000 0.0000 O 0 0 0 0 0 0 -1.2500 -1.0000 0.0000 O 0 0 0 0 0 0 -0.2500 0.0000 0.0000 N 0 0 0 0 0 0 0.2500 0.8600 0.0000 C 0 0 0 0 0 0 1.2400 0.8600 0.0000 C 0 0 0 0 0 0 2.2500 0.8600 0.0000 N 0 0 0 0 0 0 0.2500 -0.8700 0.0000 C 0 0 0 0 0 0 1.2400 -0.8700 0.0000 C 0 0 0 0 0 0 2.2400 -0.8800 0.0000 N 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 3 0 9 10 1 0 10 11 3 0 M END > (6848) ST042566 > (6848) C5H7N3O2S > (6848) 173.195602416992 > (6848) > (6848) 86 > (6848) H > (6848) 7 > (6848) MyriaScreenII > (6848) http://myriascreen.com/ > (6848) CS(N(CC#N)CC#N)(=O)=O > (6848) 2-[(cyanomethyl)(methylsulfonyl)amino]ethanenitrile > (6848) 5 > (6848) 4 > (6848) 2 > (6848) -1.8399304151535 > (6848) -2.82816433906555 > (6848) 2 > (6848) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 1.0000 0.4300 0.0000 C 0 0 0 0 0 0 -0.0100 0.4300 0.0000 C 0 0 0 0 0 0 -0.5000 -0.4300 0.0000 C 0 0 0 0 0 0 -1.5100 -0.4300 0.0000 C 0 0 0 0 0 0 -2.0100 0.4300 0.0000 C 0 0 0 0 0 0 -1.5100 1.3000 0.0000 C 0 0 0 0 0 0 -0.5000 1.3000 0.0000 C 0 0 0 0 0 0 -3.0000 0.4300 0.0000 C 0 0 0 0 0 0 1.5100 1.3000 0.0000 O 0 0 0 0 0 0 1.4900 -0.4300 0.0000 N 0 0 0 0 0 0 2.5000 -0.4300 0.0000 C 0 0 0 0 0 0 3.0000 0.4300 0.0000 C 0 0 0 0 0 0 3.0000 -1.3000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 10 11 1 0 11 12 1 0 11 13 1 0 M END > (6849) ST042569 > (6849) C11H15NO > (6849) 177.246246337891 > (6849) > (6849) 86 > (6849) A > (6849) 8 > (6849) MyriaScreenII > (6849) http://myriascreen.com/ > (6849) C(NC(C)C)(c1ccc(cc1)C)=O > (6849) N-(methylethyl)(4-methylphenyl)carboxamide > (6849) 2 > (6849) 4 > (6849) 1 > (6849) -3.73196792602539 > (6849) 3.23812484741211 > (6849) 1 > (6849) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 0.5700 -0.4500 0.0000 C 0 0 0 0 0 0 0.0700 0.4200 0.0000 C 0 0 0 0 0 0 -0.9300 0.4300 0.0000 C 0 0 0 0 0 0 -1.4200 1.3000 0.0000 C 0 0 0 0 0 0 -2.4200 1.3000 0.0000 C 0 0 0 0 0 0 -2.9300 0.4300 0.0000 C 0 0 0 0 0 0 -2.4200 -0.4300 0.0000 C 0 0 0 0 0 0 -1.4200 -0.4300 0.0000 C 0 0 0 0 0 0 0.0700 -1.3000 0.0000 O 0 0 0 0 0 0 1.5700 -0.4500 0.0000 N 0 0 0 0 0 0 2.0800 -1.3100 0.0000 C 0 0 0 0 0 0 2.5700 -2.1800 0.0000 C 0 0 0 0 0 0 1.2100 -1.8200 0.0000 C 0 0 0 0 0 0 2.9300 -0.8100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 M END > (6850) ST042577 > (6850) C12H17NO > (6850) 191.27311706543 > (6850) > (6850) 86 > (6850) B > (6850) 8 > (6850) MyriaScreenII > (6850) http://myriascreen.com/ > (6850) C(NC(C)(C)C)(=O)Cc1ccccc1 > (6850) N-(tert-butyl)-2-phenylacetamide > (6850) 2 > (6850) 4 > (6850) 1 > (6850) -3.87064576148987 > (6850) 3.37937951087952 > (6850) 1 > (6850) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 3.4900 1.7300 0.0000 C 0 0 0 0 0 0 2.4800 1.7200 0.0000 C 0 0 0 0 0 0 1.9900 0.8500 0.0000 C 0 0 0 0 0 0 2.5000 -0.0100 0.0000 C 0 0 0 0 0 0 3.5000 -0.0100 0.0000 C 0 0 0 0 0 0 4.0100 -0.8800 0.0000 C 0 0 0 0 0 0 3.5000 -1.7300 0.0000 C 0 0 0 0 0 0 2.5000 -1.7300 0.0000 C 0 0 0 0 0 0 1.9900 -0.8800 0.0000 N 0 0 0 0 0 0 1.0000 -0.8800 0.0000 C 0 0 0 0 0 0 0.4900 -0.0100 0.0000 C 0 0 0 0 0 0 -0.5000 -0.0100 0.0000 C 0 0 0 0 0 0 -1.0100 0.8600 0.0000 C 0 0 0 0 0 0 -2.0000 0.8600 0.0000 C 0 0 0 0 0 0 -2.5000 -0.0100 0.0000 C 0 0 0 0 0 0 -2.0000 -0.8800 0.0000 C 0 0 0 0 0 0 -1.0100 -0.8800 0.0000 C 0 0 0 0 0 0 -3.5000 -0.0100 0.0000 O 0 0 0 0 0 0 -4.0100 0.8500 0.0000 C 0 0 0 0 0 0 0.4900 -1.7300 0.0000 O 0 0 0 0 0 0 3.9900 0.8600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 21 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 21 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 20 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 M END > (6851) ST042628 > (6851) C18H19NO2 > (6851) 281.354400634766 > (6851) > (6851) 86 > (6851) C > (6851) 8 > (6851) MyriaScreenII > (6851) http://myriascreen.com/ > (6851) c1ccc2N(C(Cc3ccc(cc3)OC)=O)CCCc2c1 > (6851) 2-(4-methoxyphenyl)-1-(1,2,3,4-tetrahydroquinolyl)ethan-1-one > (6851) 3 > (6851) 4 > (6851) 1 > (6851) -4.62707901000977 > (6851) 4.1481671333313 > (6851) 2 > (6851) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.0100 1.7300 0.0000 C 0 0 0 0 0 0 -2.0100 1.7300 0.0000 C 0 0 0 0 0 0 -2.5100 0.8600 0.0000 C 0 0 0 0 0 0 -3.5100 0.8600 0.0000 N 0 0 0 0 0 0 -4.0000 1.7300 0.0000 C 0 0 0 0 0 0 -3.5100 2.5900 0.0000 C 0 0 0 0 0 0 -2.5100 2.5900 0.0000 C 0 0 0 0 0 0 -0.5100 2.5900 0.0000 O 0 0 0 0 0 0 -0.5100 0.8600 0.0000 N 0 0 0 0 0 0 0.4900 0.8600 0.0000 C 0 0 0 0 0 0 0.9900 -0.0100 0.0000 C 0 0 0 0 0 0 0.4900 -0.8700 0.0000 C 0 0 0 0 0 0 0.9900 -1.7400 0.0000 C 0 0 0 0 0 0 1.9900 -1.7400 0.0000 C 0 0 0 0 0 0 2.4900 -0.8700 0.0000 C 0 0 0 0 0 0 3.4900 -0.8600 0.0000 C 0 0 0 0 0 0 4.0000 -1.7300 0.0000 C 0 0 0 0 0 0 3.4900 -2.5900 0.0000 C 0 0 0 0 0 0 2.4900 -2.5900 0.0000 C 0 0 0 0 0 0 -0.5100 -0.8700 0.0000 C 0 0 0 0 0 0 -1.0100 -0.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 9 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 9 10 1 0 9 21 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 1 0 M END > (6852) ST042635 > (6852) C18H20N2O > (6852) 280.369689941406 > (6852) > (6852) 86 > (6852) D > (6852) 8 > (6852) MyriaScreenII > (6852) http://myriascreen.com/ > (6852) C(N1CCC(Cc2ccccc2)CC1)(c1cnccc1)=O > (6852) 4-benzylpiperidyl 3-pyridyl ketone > (6852) 3 > (6852) 4 > (6852) 2 > (6852) -4.59570646286011 > (6852) 3.92032146453857 > (6852) 1 > (6852) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 3.0100 0.4800 0.0000 C 0 0 0 0 0 0 3.5100 -0.4200 0.0000 C 0 0 0 0 0 0 3.0000 -1.2900 0.0000 C 0 0 0 0 0 0 1.9700 -1.2800 0.0000 C 0 0 0 0 0 0 1.4700 -0.4100 0.0000 C 0 0 0 0 0 0 1.9900 0.4800 0.0000 C 0 0 0 0 0 0 1.4800 1.3600 0.0000 N 0 0 0 0 0 0 1.9900 2.2300 0.0000 C 0 0 0 0 0 0 3.0100 2.2300 0.0000 C 0 0 0 0 0 0 1.4800 3.1200 0.0000 O 0 0 0 0 0 0 1.4600 -2.1700 0.0000 N 0 0 0 0 0 0 0.4400 -2.1500 0.0000 S 0 0 0 0 0 0 -0.5400 -2.1500 0.0000 C 0 0 0 0 0 0 -1.0200 -1.3100 0.0000 C 0 0 0 0 0 0 -1.9900 -1.3100 0.0000 C 0 0 0 0 0 0 -2.4900 -2.1500 0.0000 C 0 0 0 0 0 0 -1.9900 -2.9800 0.0000 C 0 0 0 0 0 0 -1.0200 -2.9800 0.0000 C 0 0 0 0 0 0 -3.5100 -2.1500 0.0000 F 0 0 0 0 0 0 0.4400 -3.1200 0.0000 O 0 0 0 0 0 0 0.4400 -1.1700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 11 12 1 0 12 13 1 0 12 20 2 0 12 21 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (6853) ST042720 > (6853) C14H13FN2O3S > (6853) 308.333312988281 > (6853) > (6853) 86 > (6853) E > (6853) 8 > (6853) MyriaScreenII > (6853) http://myriascreen.com/ > (6853) c1ccc(NS(c2ccc(cc2)F)(=O)=O)cc1NC(=O)C > (6853) N-(3-{[(4-fluorophenyl)sulfonyl]amino}phenyl)acetamide > (6853) 5 > (6853) 4 > (6853) 0 > (6853) -3.880610704422 > (6853) 2.3981602191925 > (6853) 3 > (6853) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 0.5000 0.0100 0.0000 C 0 0 0 0 0 0 -0.5000 0.0100 0.0000 C 0 0 0 0 0 0 -0.9900 0.8700 0.0000 C 0 0 0 0 0 0 -1.9900 0.8700 0.0000 C 0 0 0 0 0 0 -2.5000 0.0100 0.0000 C 0 0 0 0 0 0 -1.9900 -0.8600 0.0000 C 0 0 0 0 0 0 -0.9900 -0.8600 0.0000 C 0 0 0 0 0 0 -2.5000 1.7400 0.0000 Cl 0 0 0 0 0 0 1.0100 0.8700 0.0000 O 0 0 0 0 0 0 1.0100 -0.8600 0.0000 N 0 0 0 0 0 0 2.0100 -0.8700 0.0000 C 0 0 0 0 0 0 2.5000 -1.7400 0.0000 C 0 0 0 0 0 0 2.5000 -0.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 10 11 1 0 11 12 1 0 11 13 1 0 M END > (6854) ST042759 > (6854) C10H12ClNO > (6854) 197.664123535156 > (6854) > (6854) 86 > (6854) F > (6854) 8 > (6854) MyriaScreenII > (6854) http://myriascreen.com/ > (6854) C(NC(C)C)(c1cc(Cl)ccc1)=O > (6854) (3-chlorophenyl)-N-(methylethyl)carboxamide > (6854) 2 > (6854) 4 > (6854) 2 > (6854) -3.72377014160156 > (6854) 3.20148205757141 > (6854) 1 > (6854) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.4300 0.0000 C 0 0 0 0 0 0 -0.2500 0.4300 0.0000 C 0 0 0 0 0 0 0.2500 -0.4300 0.0000 N 0 0 0 0 0 0 1.2500 -0.4300 0.0000 C 0 0 0 0 0 0 1.7500 0.4400 0.0000 C 0 0 0 0 0 0 2.7500 0.4400 0.0000 O 0 0 0 0 0 0 3.2500 1.3100 0.0000 C 0 0 0 0 0 0 0.2400 1.2900 0.0000 O 0 0 0 0 0 0 -1.7500 -0.4400 0.0000 C 0 0 0 0 0 0 -2.7500 -0.4300 0.0000 C 0 0 0 0 0 0 -3.2500 0.4400 0.0000 C 0 0 0 0 0 0 -2.7500 1.3100 0.0000 C 0 0 0 0 0 0 -1.7500 1.3100 0.0000 C 0 0 0 0 0 0 -1.2500 -1.3100 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 13 2 0 2 3 1 0 2 8 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 M END > (6855) ST042769 > (6855) C10H12FNO2 > (6855) 197.209228515625 > (6855) > (6855) 86 > (6855) G > (6855) 8 > (6855) MyriaScreenII > (6855) http://myriascreen.com/ > (6855) c1(C(=O)NCCOC)c(F)cccc1 > (6855) (2-fluorophenyl)-N-(2-methoxyethyl)carboxamide > (6855) 3 > (6855) 4 > (6855) 4 > (6855) -3.16576385498047 > (6855) 1.3327362537384 > (6855) 2 > (6855) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -1.0000 0.4300 0.0000 C 0 0 0 0 0 0 0.0000 0.4300 0.0000 C 0 0 0 0 0 0 0.4900 1.2900 0.0000 O 0 0 0 0 0 0 0.5100 -0.4400 0.0000 N 0 0 0 0 0 0 1.5100 -0.4400 0.0000 C 0 0 0 0 0 0 2.0000 -1.2900 0.0000 C 0 0 0 0 0 0 1.5100 -2.1600 0.0000 C 0 0 0 0 0 0 3.0000 -1.2900 0.0000 C 0 0 0 0 0 0 -1.4900 1.2900 0.0000 C 0 0 0 0 0 0 -2.5000 1.2900 0.0000 C 0 0 0 0 0 0 -3.0000 0.4300 0.0000 C 0 0 0 0 0 0 -2.5000 -0.4400 0.0000 C 0 0 0 0 0 0 -1.4900 -0.4400 0.0000 C 0 0 0 0 0 0 -0.9900 2.1600 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 13 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 12 13 2 0 M END > (6856) ST042774 > (6856) C11H14FNO > (6856) 195.236709594727 > (6856) > (6856) 86 > (6856) H > (6856) 8 > (6856) MyriaScreenII > (6856) http://myriascreen.com/ > (6856) c1(C(NCC(C)C)=O)c(F)cccc1 > (6856) (2-fluorophenyl)-N-(2-methylpropyl)carboxamide > (6856) 2 > (6856) 4 > (6856) 3 > (6856) -3.74815607070923 > (6856) 3.18223786354065 > (6856) 1 > (6856) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -3.0000 0.8800 0.0000 C 0 0 0 0 0 0 -2.4900 0.0100 0.0000 C 0 0 0 0 0 0 -1.4900 0.0000 0.0000 C 0 0 0 0 0 0 -1.0000 0.8700 0.0000 C 0 0 0 0 0 0 0.0000 0.8700 0.0000 C 0 0 0 0 0 0 0.4900 1.7300 0.0000 O 0 0 0 0 0 0 0.5100 0.0000 0.0000 N 0 0 0 0 0 0 1.4900 0.0100 0.0000 C 0 0 0 0 0 0 2.0000 -0.8500 0.0000 C 0 0 0 0 0 0 1.5100 -1.7200 0.0000 C 0 0 0 0 0 0 0.5100 -1.7200 0.0000 C 0 0 0 0 0 0 0.0000 -0.8700 0.0000 C 0 0 0 0 0 0 0.0100 -2.6000 0.0000 C 0 0 0 0 0 0 3.0000 -0.8500 0.0000 C 0 0 0 0 0 0 -1.4900 1.7300 0.0000 C 0 0 0 0 0 0 -2.4900 1.7500 0.0000 C 0 0 0 0 0 0 -0.9900 2.6000 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 16 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 2 0 5 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 11 13 1 0 15 16 1 0 15 17 1 0 M END > (6857) ST042775 > (6857) C14H18FNO > (6857) 235.301467895508 > (6857) > (6857) 86 > (6857) A > (6857) 9 > (6857) MyriaScreenII > (6857) http://myriascreen.com/ > (6857) c1ccc(C(N2CC(C)CC(C2)C)=O)c(F)c1 > (6857) 3,5-dimethylpiperidyl 2-fluorophenyl ketone > (6857) 2 > (6857) 4 > (6857) 1 > (6857) -4.33884572982788 > (6857) 4.12778568267822 > (6857) 1 > (6857) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 0.5100 0.8600 0.0000 C 0 0 0 0 0 0 -0.4900 0.8600 0.0000 C 0 0 0 0 0 0 -0.9900 -0.0100 0.0000 C 0 0 0 0 0 0 -1.9900 -0.0100 0.0000 C 0 0 0 0 0 0 -2.5000 0.8600 0.0000 C 0 0 0 0 0 0 -2.0000 1.7300 0.0000 C 0 0 0 0 0 0 -1.0000 1.7300 0.0000 C 0 0 0 0 0 0 -3.5000 0.8600 0.0000 F 0 0 0 0 0 0 1.0000 1.7300 0.0000 O 0 0 0 0 0 0 1.0000 -0.0100 0.0000 N 0 0 0 0 0 0 2.0000 -0.0100 0.0000 C 0 0 0 0 0 0 2.5000 -0.8600 0.0000 C 0 0 0 0 0 0 2.0000 -1.7300 0.0000 C 0 0 0 0 0 0 3.5000 -0.8600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 M END > (6858) ST042800 > (6858) C11H14FNO > (6858) 195.236709594727 > (6858) > (6858) 86 > (6858) B > (6858) 9 > (6858) MyriaScreenII > (6858) http://myriascreen.com/ > (6858) C(NCC(C)C)(c1ccc(cc1)F)=O > (6858) (4-fluorophenyl)-N-(2-methylpropyl)carboxamide > (6858) 2 > (6858) 4 > (6858) 2 > (6858) -3.65932655334473 > (6858) 2.88684606552124 > (6858) 1 > (6858) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 0.2500 0.0000 0.0000 C 0 0 0 0 0 0 -0.7500 0.0000 0.0000 C 0 0 0 0 0 0 -1.2500 -0.8700 0.0000 C 0 0 0 0 0 0 -2.2500 -0.8500 0.0000 C 0 0 0 0 0 0 -2.7500 0.0000 0.0000 C 0 0 0 0 0 0 -2.2500 0.8700 0.0000 C 0 0 0 0 0 0 -1.2500 0.8700 0.0000 C 0 0 0 0 0 0 -3.7500 0.0000 0.0000 F 0 0 0 0 0 0 0.7500 -0.8700 0.0000 N 0 0 0 0 0 0 1.7500 -0.8700 0.0000 C 0 0 0 0 0 0 2.2500 0.0000 0.0000 C 0 0 0 0 0 0 3.2500 0.0000 0.0000 C 0 0 0 0 0 0 3.7500 0.8700 0.0000 C 0 0 0 0 0 0 0.7500 0.8700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 14 2 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (6859) ST042807 > (6859) C11H14FNO > (6859) 195.236709594727 > (6859) > (6859) 86 > (6859) C > (6859) 9 > (6859) MyriaScreenII > (6859) http://myriascreen.com/ > (6859) C(c1ccc(cc1)F)(=O)NCCCC > (6859) N-butyl(4-fluorophenyl)carboxamide > (6859) 2 > (6859) 4 > (6859) 3 > (6859) -3.65938138961792 > (6859) 2.88690042495728 > (6859) 1 > (6859) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -1.0100 -0.4400 0.0000 C 0 0 0 0 0 0 -2.0100 -0.4400 0.0000 C 0 0 0 0 0 0 -2.5000 -1.3100 0.0000 C 0 0 0 0 0 0 -2.5000 0.4300 0.0000 C 0 0 0 0 0 0 -0.5000 0.4300 0.0000 O 0 0 0 0 0 0 -0.5000 -1.3000 0.0000 N 0 0 0 0 0 0 0.5000 -1.3000 0.0000 C 0 0 0 0 0 0 0.9900 -0.4300 0.0000 C 0 0 0 0 0 0 2.0000 -0.4300 0.0000 C 0 0 0 0 0 0 2.5000 0.4400 0.0000 C 0 0 0 0 0 0 2.0000 1.3100 0.0000 C 0 0 0 0 0 0 0.9900 1.3000 0.0000 C 0 0 0 0 0 0 0.5000 0.4300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 6 1 0 2 3 1 0 2 4 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 M END > (6860) ST042839 > (6860) C11H15NO > (6860) 177.246246337891 > (6860) > (6860) 86 > (6860) D > (6860) 9 > (6860) MyriaScreenII > (6860) http://myriascreen.com/ > (6860) C(NCc1ccccc1)(=O)C(C)C > (6860) 2-methyl-N-benzylpropanamide > (6860) 2 > (6860) 4 > (6860) 2 > (6860) -3.78409004211426 > (6860) 3.36001896858215 > (6860) 1 > (6860) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.0600 -2.9600 0.0000 C 0 0 0 0 0 0 -3.5400 -2.0800 0.0000 C 0 0 0 0 0 0 -3.0200 -1.2300 0.0000 C 0 0 0 0 0 0 -2.0200 -1.2500 0.0000 C 0 0 0 0 0 0 -1.5000 -0.4000 0.0000 C 0 0 0 0 0 0 -0.5000 -0.4100 0.0000 S 0 0 0 0 0 0 -0.4700 0.5900 0.0000 O 0 0 0 0 0 0 -0.5300 -1.4200 0.0000 O 0 0 0 0 0 0 0.5000 -0.4400 0.0000 N 0 0 0 0 0 0 1.0200 0.4000 0.0000 C 0 0 0 0 0 0 2.0200 0.3700 0.0000 C 0 0 0 0 0 0 2.5400 1.2300 0.0000 C 0 0 0 0 0 0 2.0600 2.1100 0.0000 C 0 0 0 0 0 0 1.0600 2.1400 0.0000 C 0 0 0 0 0 0 0.5400 1.2800 0.0000 C 0 0 0 0 0 0 2.5800 2.9800 0.0000 C 0 0 0 0 0 0 3.5400 1.2200 0.0000 Cl 0 0 0 0 0 0 -1.5600 -2.1200 0.0000 C 0 0 0 0 0 0 -2.0800 -2.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 19 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 18 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 16 1 0 14 15 2 0 18 19 2 0 M END > (6861) ST042855 > (6861) C14H14ClNO2S > (6861) 295.789398193359 > (6861) > (6861) 86 > (6861) E > (6861) 9 > (6861) MyriaScreenII > (6861) http://myriascreen.com/ > (6861) c1ccc(CS(Nc2cc(Cl)c(cc2)C)(=O)=O)cc1 > (6861) (3-chloro-4-methylphenyl)[benzylsulfonyl]amine > (6861) 3 > (6861) 4 > (6861) 1 > (6861) -4.69173765182495 > (6861) 4.85870265960693 > (6861) 2 > (6861) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.5600 -2.9800 0.0000 C 0 0 0 0 0 0 -1.5800 -3.0100 0.0000 C 0 0 0 0 0 0 -1.0500 -2.1600 0.0000 C 0 0 0 0 0 0 -1.5200 -1.2900 0.0000 C 0 0 0 0 0 0 -1.0000 -0.4300 0.0000 C 0 0 0 0 0 0 0.0000 -0.4600 0.0000 S 0 0 0 0 0 0 0.0300 0.5400 0.0000 O 0 0 0 0 0 0 -0.0300 -1.4600 0.0000 O 0 0 0 0 0 0 0.9900 -0.4900 0.0000 N 0 0 0 0 0 0 1.5200 0.3700 0.0000 C 0 0 0 0 0 0 1.0400 1.2500 0.0000 C 0 0 0 0 0 0 1.5600 2.1000 0.0000 C 0 0 0 0 0 0 1.0800 2.9800 0.0000 C 0 0 0 0 0 0 0.0800 3.0100 0.0000 C 0 0 0 0 0 0 -0.4400 2.1400 0.0000 C 0 0 0 0 0 0 0.0400 1.2600 0.0000 C 0 0 0 0 0 0 2.5600 2.0800 0.0000 O 0 0 0 0 0 0 3.0400 1.1900 0.0000 C 0 0 0 0 0 0 -2.5200 -1.2600 0.0000 C 0 0 0 0 0 0 -3.0400 -2.1000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 17 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 19 20 1 0 M END > (6862) ST042858 > (6862) C15H17NO3S > (6862) 291.370910644531 > (6862) > (6862) 86 > (6862) F > (6862) 9 > (6862) MyriaScreenII > (6862) http://myriascreen.com/ > (6862) c1ccc(CS(NCc2c(OC)cccc2)(=O)=O)cc1 > (6862) [(2-methoxyphenyl)methyl][benzylsulfonyl]amine > (6862) 4 > (6862) 4 > (6862) 4 > (6862) -4.51861906051636 > (6862) 4.15510034561157 > (6862) 3 > (6862) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -4.1100 -3.7900 0.0000 C 0 0 0 0 0 0 -4.5900 -2.9100 0.0000 C 0 0 0 0 0 0 -4.0700 -2.0500 0.0000 C 0 0 0 0 0 0 -3.0800 -2.0800 0.0000 C 0 0 0 0 0 0 -2.5600 -1.2300 0.0000 C 0 0 0 0 0 0 -1.5600 -1.2500 0.0000 S 0 0 0 0 0 0 -1.5700 -2.2500 0.0000 O 0 0 0 0 0 0 -1.5300 -0.2500 0.0000 O 0 0 0 0 0 0 -0.5500 -1.2800 0.0000 N 0 0 0 0 0 0 -0.0300 -0.4300 0.0000 C 0 0 0 0 0 0 0.9700 -0.4400 0.0000 C 0 0 0 0 0 0 1.4900 0.4100 0.0000 C 0 0 0 0 0 0 1.0100 1.2900 0.0000 C 0 0 0 0 0 0 1.5300 2.1500 0.0000 C 0 0 0 0 0 0 2.5300 2.1200 0.0000 O 0 0 0 0 0 0 3.0500 2.9700 0.0000 C 0 0 0 0 0 0 4.0500 2.9500 0.0000 C 0 0 0 0 0 0 4.5900 3.8000 0.0000 C 0 0 0 0 0 0 1.0500 3.0100 0.0000 O 0 0 0 0 0 0 0.0100 1.3200 0.0000 C 0 0 0 0 0 0 -0.5100 0.4700 0.0000 C 0 0 0 0 0 0 -2.6000 -2.9500 0.0000 C 0 0 0 0 0 0 -3.1200 -3.8000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 23 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 22 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 1 0 10 11 1 0 10 21 2 0 11 12 2 0 12 13 1 0 13 14 1 0 13 20 2 0 14 15 1 0 14 19 2 0 15 16 1 0 16 17 1 0 17 18 1 0 20 21 1 0 22 23 2 0 M END > (6863) ST042861 > (6863) C17H19NO4S > (6863) 333.408203125 > (6863) > (6863) 86 > (6863) G > (6863) 9 > (6863) MyriaScreenII > (6863) http://myriascreen.com/ > (6863) c1ccc(CS(Nc2ccc(C(=O)OCCC)cc2)(=O)=O)cc1 > (6863) propyl 4-{[benzylsulfonyl]amino}benzoate > (6863) 5 > (6863) 4 > (6863) 4 > (6863) -4.92660999298096 > (6863) 4.92014265060425 > (6863) 4 > (6863) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -4.0400 -1.7600 0.0000 C 0 0 0 0 0 0 -3.0400 -1.7700 0.0000 C 0 0 0 0 0 0 -2.5200 -0.9200 0.0000 C 0 0 0 0 0 0 -3.0000 -0.0500 0.0000 C 0 0 0 0 0 0 -2.4800 0.8000 0.0000 C 0 0 0 0 0 0 -1.4800 0.7700 0.0000 S 0 0 0 0 0 0 -1.4500 1.7700 0.0000 O 0 0 0 0 0 0 -1.4900 -0.2300 0.0000 O 0 0 0 0 0 0 -0.4800 0.7600 0.0000 N 0 0 0 0 0 0 0.0400 1.6100 0.0000 C 0 0 0 0 0 0 1.0400 1.5900 0.0000 C 0 0 0 0 0 0 1.5200 0.7100 0.0000 N 0 0 0 0 0 0 2.5200 0.6800 0.0000 C 0 0 0 0 0 0 3.0300 1.5200 0.0000 C 0 0 0 0 0 0 4.0400 1.4900 0.0000 C 0 0 0 0 0 0 4.5200 0.6100 0.0000 C 0 0 0 0 0 0 3.9800 -0.2400 0.0000 C 0 0 0 0 0 0 2.9800 -0.2000 0.0000 C 0 0 0 0 0 0 2.5600 2.4100 0.0000 O 0 0 0 0 0 0 1.5600 2.4400 0.0000 C 0 0 0 0 0 0 1.0000 -0.1500 0.0000 C 0 0 0 0 0 0 0.0000 -0.1200 0.0000 C 0 0 0 0 0 0 -4.0000 -0.0300 0.0000 C 0 0 0 0 0 0 -4.5200 -0.8800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 24 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 23 2 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 1 0 9 22 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 21 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 19 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 21 22 1 0 23 24 1 0 M END > (6864) ST042862 > (6864) C18H22N2O3S > (6864) 346.450347900391 > (6864) > (6864) 86 > (6864) H > (6864) 9 > (6864) MyriaScreenII > (6864) http://myriascreen.com/ > (6864) c1ccc(CS(N2CCN(CC2)c2c(OC)cccc2)(=O)=O)cc1 > (6864) 1-(2-methoxyphenyl)-4-[benzylsulfonyl]piperazine > (6864) 5 > (6864) 4 > (6864) 2 > (6864) -5.02022457122803 > (6864) 4.59257125854492 > (6864) 3 > (6864) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 2.7600 -2.5900 0.0000 C 0 0 0 0 0 0 3.2800 -1.7200 0.0000 C 0 0 0 0 0 0 2.7500 -0.8400 0.0000 C 0 0 0 0 0 0 1.7400 -0.8600 0.0000 C 0 0 0 0 0 0 1.2300 0.0100 0.0000 C 0 0 0 0 0 0 0.2300 0.0100 0.0000 N 0 0 0 0 0 0 -0.2700 0.8900 0.0000 C 0 0 0 0 0 0 -1.2700 0.8900 0.0000 C 0 0 0 0 0 0 -1.7800 1.7200 0.0000 C 0 0 0 0 0 0 -2.7900 1.7200 0.0000 C 0 0 0 0 0 0 -3.2800 0.8900 0.0000 C 0 0 0 0 0 0 -2.7900 0.0300 0.0000 C 0 0 0 0 0 0 -1.7800 0.0300 0.0000 C 0 0 0 0 0 0 -3.2800 2.5900 0.0000 Br 0 0 0 0 0 0 0.2300 1.7200 0.0000 O 0 0 0 0 0 0 -0.2700 -0.8600 0.0000 C 0 0 0 0 0 0 0.2700 -1.7400 0.0000 C 0 0 0 0 0 0 1.2700 -1.7300 0.0000 C 0 0 0 0 0 0 1.7600 -2.5900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 19 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 18 2 0 5 6 1 0 6 7 1 0 6 16 1 0 7 8 1 0 7 15 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (6865) ST042926 > (6865) C16H14BrNO > (6865) 316.197296142578 > (6865) > (6865) 86 > (6865) A > (6865) 10 > (6865) MyriaScreenII > (6865) http://myriascreen.com/ > (6865) c1cc2CCN(C(c3cc(Br)ccc3)=O)Cc2cc1 > (6865) 3-bromophenyl 2-1,2,3,4-tetrahydroisoquinolyl ketone > (6865) 2 > (6865) 4 > (6865) 1 > (6865) -4.65172719955444 > (6865) 4.53543758392334 > (6865) 1 > (6865) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 0.0100 1.0000 0.0000 C 0 0 0 0 0 0 -0.8600 0.5100 0.0000 C 0 0 0 0 0 0 -1.7300 1.0100 0.0000 C 0 0 0 0 0 0 -2.5900 0.5100 0.0000 C 0 0 0 0 0 0 -2.5900 -0.5100 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8600 -0.5100 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 Cl 0 0 0 0 0 0 -3.4600 1.0000 0.0000 Cl 0 0 0 0 0 0 0.0100 2.0000 0.0000 O 0 0 0 0 0 0 0.8700 0.5100 0.0000 N 0 0 0 0 0 0 0.8700 -0.4900 0.0000 C 0 0 0 0 0 0 1.7400 -1.0000 0.0000 C 0 0 0 0 0 0 1.7400 -2.0000 0.0000 C 0 0 0 0 0 0 1.7400 1.0000 0.0000 C 0 0 0 0 0 0 2.5900 0.5100 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 2 0 M END > (6866) ST042931 > (6866) C13H13Cl2NO > (6866) 270.157745361328 > (6866) > (6866) 86 > (6866) B > (6866) 10 > (6866) MyriaScreenII > (6866) http://myriascreen.com/ > (6866) C(c1cc(Cl)c(cc1)Cl)(N(CC=C)CC=C)=O > (6866) (3,4-dichlorophenyl)-N,N-diprop-2-enylcarboxamide > (6866) 2 > (6866) 4 > (6866) 5 > (6866) -4.43177080154419 > (6866) 4.17847537994385 > (6866) 1 > (6866) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.4900 0.8700 0.0000 C 0 0 0 0 0 0 -1.4900 0.8700 0.0000 C 0 0 0 0 0 0 -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 -1.4900 -0.8700 0.0000 C 0 0 0 0 0 0 -0.4900 -0.8700 0.0000 C 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 -1.9900 1.7300 0.0000 C 0 0 0 0 0 0 1.5100 0.8700 0.0000 O 0 0 0 0 0 0 1.4900 -0.8700 0.0000 N 0 0 0 0 0 0 2.4900 -0.8700 0.0000 C 0 0 0 0 0 0 3.0000 -1.7300 0.0000 C 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 1 0 12 13 1 0 12 14 1 0 M END > (6867) ST042998 > (6867) C12H17NO > (6867) 191.27311706543 > (6867) > (6867) 86 > (6867) C > (6867) 10 > (6867) MyriaScreenII > (6867) http://myriascreen.com/ > (6867) C(c1cc(C)c(cc1)C)(NC(C)C)=O > (6867) (3,4-dimethylphenyl)-N-(methylethyl)carboxamide > (6867) 2 > (6867) 4 > (6867) 2 > (6867) -3.91678595542908 > (6867) 3.57710313796997 > (6867) 1 > (6867) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.6700 0.0700 0.0000 C 0 0 0 0 0 0 -0.3300 0.0700 0.0000 C 0 0 0 0 0 0 -0.8700 0.9400 0.0000 C 0 0 0 0 0 0 -1.8800 0.9400 0.0000 C 0 0 0 0 0 0 -2.3400 0.0700 0.0000 C 0 0 0 0 0 0 -1.8800 -0.7800 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7800 0.0000 C 0 0 0 0 0 0 -3.3300 0.0700 0.0000 O 0 0 0 0 0 0 -3.8400 -0.8000 0.0000 C 0 0 0 0 0 0 -3.3300 -1.6700 0.0000 C 0 0 0 0 0 0 1.1400 0.9400 0.0000 O 0 0 0 0 0 0 1.1400 -0.7800 0.0000 N 0 0 0 0 0 0 2.1400 -0.7800 0.0000 C 0 0 0 0 0 0 2.6400 0.0900 0.0000 C 0 0 0 0 0 0 3.6400 0.1800 0.0000 C 0 0 0 0 0 0 3.8400 1.1700 0.0000 C 0 0 0 0 0 0 3.0100 1.6700 0.0000 C 0 0 0 0 0 0 2.2400 1.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 18 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (6868) ST043021 > (6868) C14H19NO3 > (6868) 249.309799194336 > (6868) > (6868) 86 > (6868) D > (6868) 10 > (6868) MyriaScreenII > (6868) http://myriascreen.com/ > (6868) C(NCC1OCCC1)(c1ccc(cc1)OCC)=O > (6868) (4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)carboxamide > (6868) 4 > (6868) 4 > (6868) 3 > (6868) -3.77606749534607 > (6868) 2.32667899131775 > (6868) 3 > (6868) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 1.6000 -1.4500 0.0000 C 0 0 0 0 0 0 1.3300 -0.4700 0.0000 C 0 0 0 0 0 0 0.3400 -0.2200 0.0000 C 0 0 0 0 0 0 0.0700 0.7400 0.0000 C 0 0 0 0 0 0 0.8000 1.4500 0.0000 C 0 0 0 0 0 0 1.7400 1.1800 0.0000 C 0 0 0 0 0 0 2.0000 0.2200 0.0000 C 0 0 0 0 0 0 0.5300 2.4300 0.0000 Cl 0 0 0 0 0 0 -0.8800 1.0000 0.0000 N 0 0 0 0 0 0 -1.6100 0.2900 0.0000 C 0 0 0 0 0 0 -1.3300 -0.6800 0.0000 C 0 0 0 0 0 0 -1.8800 -1.5200 0.0000 C 0 0 0 0 0 0 -1.2100 -2.2900 0.0000 C 0 0 0 0 0 0 -0.3100 -1.9300 0.0000 C 0 0 0 0 0 0 -0.3400 -0.9400 0.0000 O 0 0 0 0 0 0 -2.5500 0.5400 0.0000 O 0 0 0 0 0 0 2.5500 -1.2000 0.0000 F 0 0 0 0 0 0 0.5900 -1.7200 0.0000 F 0 0 0 0 0 0 1.8200 -2.4300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 8 1 0 6 7 1 0 9 10 1 0 10 11 1 0 10 16 2 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (6869) ST043033 > (6869) C12H7ClF3NO2 > (6869) 289.641021728516 > (6869) > (6869) 86 > (6869) E > (6869) 10 > (6869) MyriaScreenII > (6869) http://myriascreen.com/ > (6869) C(c1cc(NC(c2occc2)=O)c(cc1)Cl)(F)(F)F > (6869) N-[2-chloro-5-(trifluoromethyl)phenyl]-2-furylcarboxamide > (6869) 3 > (6869) 4 > (6869) 1 > (6869) -3.75796723365784 > (6869) 2.88898420333862 > (6869) 2 > (6869) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.9100 -0.2700 0.0000 C 0 0 0 0 0 0 0.0400 -0.7700 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2700 0.0000 C 0 0 0 0 0 0 -1.7100 -0.7700 0.0000 C 0 0 0 0 0 0 -1.7100 -1.7700 0.0000 C 0 0 0 0 0 0 -0.8400 -2.2700 0.0000 C 0 0 0 0 0 0 0.0400 -1.7700 0.0000 C 0 0 0 0 0 0 -2.5700 -0.2700 0.0000 O 0 0 0 0 0 0 -3.4400 -0.7600 0.0000 C 0 0 0 0 0 0 0.9100 0.7300 0.0000 O 0 0 0 0 0 0 1.7600 -0.7600 0.0000 N 0 0 0 0 0 0 2.6300 -0.2700 0.0000 C 0 0 0 0 0 0 2.6300 0.7300 0.0000 C 0 0 0 0 0 0 3.4400 1.3200 0.0000 C 0 0 0 0 0 0 3.1500 2.2700 0.0000 C 0 0 0 0 0 0 2.1500 2.2700 0.0000 C 0 0 0 0 0 0 1.8300 1.3200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (6870) ST043066 > (6870) C13H17NO3 > (6870) 235.282913208008 > (6870) > (6870) 86 > (6870) F > (6870) 10 > (6870) MyriaScreenII > (6870) http://myriascreen.com/ > (6870) C(NCC1OCCC1)(c1cc(OC)ccc1)=O > (6870) (3-methoxyphenyl)-N-(oxolan-2-ylmethyl)carboxamide > (6870) 4 > (6870) 4 > (6870) 4 > (6870) -3.5731897354126 > (6870) 1.91256713867188 > (6870) 3 > (6870) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -4.2600 -1.6000 0.0000 C 0 0 0 0 0 0 -3.4000 -1.1300 0.0000 C 0 0 0 0 0 0 -3.4000 -0.1300 0.0000 O 0 0 0 0 0 0 -2.5300 -1.6000 0.0000 N 0 0 0 0 0 0 -1.6600 -1.1300 0.0000 C 0 0 0 0 0 0 -0.7900 -1.6000 0.0000 C 0 0 0 0 0 0 0.0700 -1.1300 0.0000 C 0 0 0 0 0 0 0.0700 -0.1300 0.0000 C 0 0 0 0 0 0 0.9400 0.4000 0.0000 C 0 0 0 0 0 0 0.9400 1.4000 0.0000 O 0 0 0 0 0 0 1.8100 -0.0900 0.0000 N 0 0 0 0 0 0 2.6800 0.4000 0.0000 N 0 0 0 0 0 0 2.7800 1.4000 0.0000 C 0 0 0 0 0 0 3.7800 1.6000 0.0000 N 0 0 0 0 0 0 4.2600 0.7300 0.0000 N 0 0 0 0 0 0 3.6000 0.0000 0.0000 C 0 0 0 0 0 0 -0.7900 0.4000 0.0000 C 0 0 0 0 0 0 -1.6600 -0.1300 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 18 2 0 6 7 2 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 M END > (6871) ST043131 > (6871) C11H11N5O2 > (6871) 245.240844726563 > (6871) > (6871) 86 > (6871) G > (6871) 10 > (6871) MyriaScreenII > (6871) http://myriascreen.com/ > (6871) CC(Nc1ccc(C(Nn2cnnc2)=O)cc1)=O > (6871) N-[4-(N-(1,2,4-triazol-4-yl)carbamoyl)phenyl]acetamide > (6871) 7 > (6871) 4 > (6871) 0 > (6871) -2.93060517311096 > (6871) 0.144774094223976 > (6871) 2 > (6871) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 3.6300 0.0700 0.0000 C 0 0 0 0 0 0 2.9500 0.8400 0.0000 C 0 0 0 0 0 0 1.9700 0.6200 0.0000 C 0 0 0 0 0 0 1.6400 -0.3500 0.0000 C 0 0 0 0 0 0 2.3200 -1.0700 0.0000 C 0 0 0 0 0 0 3.3300 -0.8900 0.0000 C 0 0 0 0 0 0 1.8300 -1.9600 0.0000 N 0 0 0 0 0 0 0.8100 -1.7400 0.0000 C 0 0 0 0 0 0 0.7000 -0.7700 0.0000 N 0 0 0 0 0 0 -0.1900 -0.2500 0.0000 C 0 0 0 0 0 0 -1.0400 -0.7400 0.0000 C 0 0 0 0 0 0 -1.9100 -0.2500 0.0000 C 0 0 0 0 0 0 -2.7500 -0.7400 0.0000 C 0 0 0 0 0 0 -2.7500 -1.7300 0.0000 C 0 0 0 0 0 0 -1.9100 -2.2100 0.0000 C 0 0 0 0 0 0 -1.0400 -1.7300 0.0000 C 0 0 0 0 0 0 -1.9100 0.7300 0.0000 O 0 0 0 0 0 0 -2.7500 1.2200 0.0000 C 0 0 0 0 0 0 -2.7500 2.2100 0.0000 C 0 0 0 0 0 0 -3.6300 0.7300 0.0000 O 0 0 0 0 0 0 -0.1900 0.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 21 2 0 11 12 2 0 11 16 1 0 12 13 1 0 12 17 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 18 19 1 0 18 20 2 0 M END > (6872) ST043148 > (6872) C16H12N2O3 > (6872) 280.282958984375 > (6872) > (6872) 86 > (6872) H > (6872) 10 > (6872) MyriaScreenII > (6872) http://myriascreen.com/ > (6872) c1ccc2n(C(c3c(OC(=O)C)cccc3)=O)cnc2c1 > (6872) 2-(benzimidazolylcarbonyl)phenyl acetate > (6872) 5 > (6872) 4 > (6872) 3 > (6872) -4.15660572052002 > (6872) 2.71874332427979 > (6872) 3 > (6872) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -3.8900 -2.5100 0.0000 C 0 0 0 0 0 0 -3.0200 -2.0200 0.0000 C 0 0 0 0 0 0 -3.0200 -1.0200 0.0000 O 0 0 0 0 0 0 -2.1500 -0.5100 0.0000 C 0 0 0 0 0 0 -2.1500 0.5000 0.0000 C 0 0 0 0 0 0 -1.2800 0.9900 0.0000 C 0 0 0 0 0 0 -0.4100 0.5000 0.0000 C 0 0 0 0 0 0 0.4500 0.9900 0.0000 C 0 0 0 0 0 0 0.4500 1.9900 0.0000 O 0 0 0 0 0 0 1.3200 0.5000 0.0000 N 0 0 0 0 0 0 1.3200 -0.5100 0.0000 C 0 0 0 0 0 0 2.1900 -1.0200 0.0000 C 0 0 0 0 0 0 2.1900 -2.0200 0.0000 C 0 0 0 0 0 0 3.0200 -0.4900 0.0000 O 0 0 0 0 0 0 3.0200 0.5100 0.0000 C 0 0 0 0 0 0 2.1800 0.9900 0.0000 C 0 0 0 0 0 0 3.8900 0.9900 0.0000 C 0 0 0 0 0 0 -0.4100 -0.5100 0.0000 C 0 0 0 0 0 0 -1.2800 -1.0200 0.0000 C 0 0 0 0 0 0 -3.0200 0.9900 0.0000 O 0 0 0 0 0 0 -3.0400 1.9900 0.0000 C 0 0 0 0 0 0 -2.1700 2.5100 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 20 1 0 6 7 2 0 7 8 1 0 7 18 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 16 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 18 19 2 0 20 21 1 0 21 22 1 0 M END > (6873) ST043176 > (6873) C17H25NO4 > (6873) 307.389831542969 > (6873) > (6873) 86 > (6873) A > (6873) 11 > (6873) MyriaScreenII > (6873) http://myriascreen.com/ > (6873) CCOc1ccc(C(N2CC(C)OC(C2)C)=O)cc1OCC > (6873) 3,4-diethoxyphenyl 2,6-dimethylmorpholin-4-yl ketone > (6873) 5 > (6873) 4 > (6873) 5 > (6873) -4.18099164962769 > (6873) 2.43921327590942 > (6873) 4 > (6873) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -0.8600 0.0200 0.0000 C 0 0 0 0 0 0 -1.7300 0.5200 0.0000 C 0 0 0 0 0 0 -2.6000 0.0200 0.0000 C 0 0 0 0 0 0 -2.6000 -0.9800 0.0000 C 0 0 0 0 0 0 -3.4700 -1.4900 0.0000 C 0 0 0 0 0 0 -3.4800 -2.5000 0.0000 C 0 0 0 0 0 0 -2.6100 -2.9900 0.0000 C 0 0 0 0 0 0 -1.7400 -2.5000 0.0000 C 0 0 0 0 0 0 -1.7400 -1.4900 0.0000 C 0 0 0 0 0 0 -3.4700 0.5200 0.0000 C 0 0 0 0 0 0 -3.4700 1.4900 0.0000 C 0 0 0 0 0 0 -4.3500 2.0000 0.0000 C 0 0 0 0 0 0 -5.2200 1.4900 0.0000 C 0 0 0 0 0 0 -5.2200 0.5200 0.0000 C 0 0 0 0 0 0 -4.3500 0.0200 0.0000 C 0 0 0 0 0 0 -0.8700 -0.9800 0.0000 O 0 0 0 0 0 0 0.0000 0.5200 0.0000 N 0 0 0 0 0 0 0.0100 1.4900 0.0000 C 0 0 0 0 0 0 0.8700 1.9900 0.0000 C 0 0 0 0 0 0 1.7400 1.4800 0.0000 N 0 0 0 0 0 0 2.6100 1.9900 0.0000 C 0 0 0 0 0 0 3.4800 1.4800 0.0000 O 0 0 0 0 0 0 4.3500 1.9900 0.0000 C 0 0 0 0 0 0 5.2200 1.4800 0.0000 C 0 0 0 0 0 0 2.6100 2.9900 0.0000 O 0 0 0 0 0 0 1.7500 0.5200 0.0000 C 0 0 0 0 0 0 0.8800 0.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 17 1 0 2 3 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 17 18 1 0 17 27 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 26 1 0 21 22 1 0 21 25 2 0 22 23 1 0 23 24 1 0 26 27 1 0 M END > (6874) ST043186 > (6874) C22H26N2O3 > (6874) 366.460113525391 > (6874) > (6874) 86 > (6874) B > (6874) 11 > (6874) MyriaScreenII > (6874) http://myriascreen.com/ > (6874) C(N1CCN(CC1)C(=O)OCC)(CC(c1ccccc1)c1ccccc1)=O > (6874) ethyl 4-(3,3-diphenylpropanoyl)piperazinecarboxylate > (6874) 5 > (6874) 4 > (6874) 4 > (6874) -5.27708053588867 > (6874) 4.87606287002563 > (6874) 3 > (6874) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.8500 -0.9800 0.0000 C 0 0 0 0 0 0 1.7200 -0.4900 0.0000 N 0 0 0 0 0 0 1.7200 0.5100 0.0000 C 0 0 0 0 0 0 2.6000 0.9800 0.0000 C 0 0 0 0 0 0 2.6200 1.9800 0.0000 N 0 0 0 0 0 0 3.4900 2.5000 0.0000 C 0 0 0 0 0 0 3.4900 3.4700 0.0000 C 0 0 0 0 0 0 2.6300 3.9700 0.0000 O 0 0 0 0 0 0 1.7500 3.4800 0.0000 C 0 0 0 0 0 0 1.7500 2.5200 0.0000 C 0 0 0 0 0 0 0.8500 -1.9800 0.0000 O 0 0 0 0 0 0 -1.7400 -0.4900 0.0000 C 0 0 0 0 0 0 -1.7400 0.5100 0.0000 C 0 0 0 0 0 0 -2.6200 1.0500 0.0000 C 0 0 0 0 0 0 -3.4900 0.5100 0.0000 C 0 0 0 0 0 0 -3.4900 -0.4900 0.0000 C 0 0 0 0 0 0 -2.6200 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8800 -1.9700 0.0000 C 0 0 0 0 0 0 -1.7500 -2.4900 0.0000 C 0 0 0 0 0 0 -1.7500 -3.4900 0.0000 C 0 0 0 0 0 0 -0.8800 -3.9700 0.0000 C 0 0 0 0 0 0 -0.0100 -3.4900 0.0000 C 0 0 0 0 0 0 -0.0100 -2.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 20 1 0 2 3 1 0 3 4 1 0 3 13 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (6875) ST043189 > (6875) C21H26N2O2 > (6875) 338.44970703125 > (6875) > (6875) 86 > (6875) C > (6875) 11 > (6875) MyriaScreenII > (6875) http://myriascreen.com/ > (6875) C(CC(=O)NCCN1CCOCC1)(c1ccccc1)c1ccccc1 > (6875) N-(2-morpholin-4-ylethyl)-3,3-diphenylpropanamide > (6875) 4 > (6875) 4 > (6875) 4 > (6875) -4.76143169403076 > (6875) 3.75357866287231 > (6875) 2 > (6875) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.5100 1.6900 0.0000 C 0 0 0 0 0 0 -0.4900 1.6900 0.0000 C 0 0 0 0 0 0 -0.9900 0.8300 0.0000 C 0 0 0 0 0 0 -1.9800 0.8300 0.0000 C 0 0 0 0 0 0 -2.4900 1.6900 0.0000 C 0 0 0 0 0 0 -1.9800 2.5800 0.0000 C 0 0 0 0 0 0 -0.9900 2.5800 0.0000 C 0 0 0 0 0 0 -0.4900 0.0000 0.0000 O 0 0 0 0 0 0 -1.0000 -0.8700 0.0000 C 0 0 0 0 0 0 -0.5100 -1.7300 0.0000 C 0 0 0 0 0 0 -1.0300 -2.5800 0.0000 C 0 0 0 0 0 0 -2.0200 -2.5700 0.0000 C 0 0 0 0 0 0 -2.5000 -1.7000 0.0000 C 0 0 0 0 0 0 -2.0000 -0.8500 0.0000 C 0 0 0 0 0 0 1.0100 2.5800 0.0000 O 0 0 0 0 0 0 1.0000 0.8300 0.0000 N 0 0 0 0 0 0 2.0000 0.8300 0.0000 C 0 0 0 0 0 0 2.5000 1.6900 0.0000 C 0 0 0 0 0 0 2.5000 -0.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 16 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 1 0 17 18 1 0 17 19 1 0 M END > (6876) ST043216 > (6876) C16H17NO2 > (6876) 255.316513061523 > (6876) > (6876) 86 > (6876) D > (6876) 11 > (6876) MyriaScreenII > (6876) http://myriascreen.com/ > (6876) C(c1c(Oc2ccccc2)cccc1)(NC(C)C)=O > (6876) N-(methylethyl)(2-phenoxyphenyl)carboxamide > (6876) 3 > (6876) 4 > (6876) 3 > (6876) -4.46167469024658 > (6876) 4.40336990356445 > (6876) 2 > (6876) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.4600 -0.5200 0.0000 C 0 0 0 0 0 0 0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 0.4200 -1.9800 0.0000 C 0 0 0 0 0 0 1.3300 -2.4900 0.0000 C 0 0 0 0 0 0 1.2900 -3.5000 0.0000 C 0 0 0 0 0 0 2.1600 -3.9900 0.0000 C 0 0 0 0 0 0 3.0300 -3.5000 0.0000 C 0 0 0 0 0 0 3.0300 -2.4900 0.0000 C 0 0 0 0 0 0 2.1600 -1.9800 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4900 0.0000 N 0 0 0 0 0 0 -1.2900 -2.0200 0.0000 C 0 0 0 0 0 0 -1.2900 -0.9800 0.0000 C 0 0 0 0 0 0 -2.1600 -0.5200 0.0000 C 0 0 0 0 0 0 -3.0300 -0.9800 0.0000 C 0 0 0 0 0 0 -3.0300 -1.9800 0.0000 C 0 0 0 0 0 0 -2.1600 -2.4900 0.0000 C 0 0 0 0 0 0 -0.4600 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.9800 0.0000 N 0 0 0 0 0 0 0.4200 2.0000 0.0000 C 0 0 0 0 0 0 -0.4600 2.4900 0.0000 C 0 0 0 0 0 0 -0.4600 3.5000 0.0000 O 0 0 0 0 0 0 -1.3300 3.9900 0.0000 C 0 0 0 0 0 0 -1.3300 0.9900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 17 1 0 2 3 1 0 3 4 1 0 3 10 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 1 0 17 23 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (6877) ST043219 > (6877) C19H18N2O2 > (6877) 306.364196777344 > (6877) > (6877) 86 > (6877) E > (6877) 11 > (6877) MyriaScreenII > (6877) http://myriascreen.com/ > (6877) c1(cc(c2ccccc2)nc2c1cccc2)C(=O)NCCOC > (6877) N-(2-methoxyethyl)(2-phenyl(4-quinolyl))carboxamide > (6877) 4 > (6877) 4 > (6877) 4 > (6877) -4.55558633804321 > (6877) 3.58667016029358 > (6877) 2 > (6877) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.1500 3.7700 0.0000 C 0 0 0 0 0 0 0.0600 2.7900 0.0000 C 0 0 0 0 0 0 -0.6900 2.1200 0.0000 C 0 0 0 0 0 0 -0.4700 1.1500 0.0000 N 0 0 0 0 0 0 -1.2200 0.4700 0.0000 C 0 0 0 0 0 0 -1.0100 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7500 -1.1700 0.0000 C 0 0 0 0 0 0 -1.5500 -2.1500 0.0000 C 0 0 0 0 0 0 -0.5900 -2.4600 0.0000 C 0 0 0 0 0 0 0.1500 -1.7900 0.0000 C 0 0 0 0 0 0 -0.0600 -0.8100 0.0000 C 0 0 0 0 0 0 -0.5900 -3.4600 0.0000 O 0 0 0 0 0 0 -1.5500 -3.7700 0.0000 C 0 0 0 0 0 0 -2.1400 -2.9600 0.0000 O 0 0 0 0 0 0 -2.1700 0.7800 0.0000 O 0 0 0 0 0 0 0.4700 0.8400 0.0000 C 0 0 0 0 0 0 1.2200 1.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.2000 0.0000 C 0 0 0 0 0 0 1.0100 2.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 16 17 1 0 17 18 1 0 17 19 1 0 M END > (6878) ST043233 > (6878) C15H19NO3 > (6878) 261.32080078125 > (6878) > (6878) 86 > (6878) F > (6878) 11 > (6878) MyriaScreenII > (6878) http://myriascreen.com/ > (6878) CC1CN(C(c2cc3OCOc3cc2)=O)CC(C)C1 > (6878) 2H-benzo[3,4-d]1,3-dioxolen-5-yl 3,5-dimethylpiperidyl ketone > (6878) 4 > (6878) 4 > (6878) 1 > (6878) -4.06956195831299 > (6878) 2.91873860359192 > (6878) 3 > (6878) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.0800 0.5000 0.0000 C 0 0 0 0 0 0 -0.9500 0.0100 0.0000 C 0 0 0 0 0 0 -1.8100 0.5000 0.0000 C 0 0 0 0 0 0 -2.6800 0.0200 0.0000 C 0 0 0 0 0 0 -2.6800 -0.9900 0.0000 C 0 0 0 0 0 0 -1.8100 -1.5000 0.0000 C 0 0 0 0 0 0 -0.9500 -0.9900 0.0000 C 0 0 0 0 0 0 -3.6400 -1.3100 0.0000 O 0 0 0 0 0 0 -4.2400 -0.5000 0.0000 C 0 0 0 0 0 0 -3.6400 0.3000 0.0000 O 0 0 0 0 0 0 -0.0800 1.5000 0.0000 O 0 0 0 0 0 0 0.7900 0.0100 0.0000 N 0 0 0 0 0 0 1.6500 0.5000 0.0000 C 0 0 0 0 0 0 2.5200 0.0100 0.0000 C 0 0 0 0 0 0 2.5200 -0.9900 0.0000 C 0 0 0 0 0 0 3.3900 -1.5000 0.0000 C 0 0 0 0 0 0 4.2400 -0.9900 0.0000 C 0 0 0 0 0 0 4.2400 0.0100 0.0000 C 0 0 0 0 0 0 3.3700 0.5000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (6879) ST043234 > (6879) C14H12N2O3 > (6879) 256.260955810547 > (6879) > (6879) 86 > (6879) G > (6879) 11 > (6879) MyriaScreenII > (6879) http://myriascreen.com/ > (6879) C(c1cc2OCOc2cc1)(NCc1ncccc1)=O > (6879) 2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(2-pyridylmethyl)carboxamide > (6879) 5 > (6879) 4 > (6879) 3 > (6879) -3.29225277900696 > (6879) 0.784916996955872 > (6879) 3 > (6879) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.3500 0.2900 0.0000 C 0 0 0 0 0 0 -0.5100 -0.2100 0.0000 C 0 0 0 0 0 0 -1.3800 0.2900 0.0000 C 0 0 0 0 0 0 -2.2400 -0.2100 0.0000 C 0 0 0 0 0 0 -2.2400 -1.2100 0.0000 C 0 0 0 0 0 0 -1.3800 -1.7400 0.0000 C 0 0 0 0 0 0 -0.5100 -1.2100 0.0000 C 0 0 0 0 0 0 -3.2300 -1.5400 0.0000 O 0 0 0 0 0 0 -3.8100 -0.7100 0.0000 C 0 0 0 0 0 0 -3.2300 0.1100 0.0000 O 0 0 0 0 0 0 0.3500 1.2500 0.0000 O 0 0 0 0 0 0 1.2200 -0.2100 0.0000 N 0 0 0 0 0 0 2.0800 0.2900 0.0000 C 0 0 0 0 0 0 2.9500 -0.2100 0.0000 C 0 0 0 0 0 0 3.8100 0.2900 0.0000 C 0 0 0 0 0 0 3.8100 1.2500 0.0000 C 0 0 0 0 0 0 2.9500 1.7400 0.0000 N 0 0 0 0 0 0 2.0800 1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (6880) ST043252 > (6880) C13H10N2O3 > (6880) 242.234085083008 > (6880) > (6880) 86 > (6880) H > (6880) 11 > (6880) MyriaScreenII > (6880) http://myriascreen.com/ > (6880) C(c1cc2OCOc2cc1)(Nc1cnccc1)=O > (6880) 2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(3-pyridyl)carboxamide > (6880) 5 > (6880) 4 > (6880) 1 > (6880) -3.21582889556885 > (6880) 0.946094751358032 > (6880) 3 > (6880) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 30 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 2.2500 0.0000 C 0 0 0 0 0 0 -2.6000 2.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 N 0 0 0 0 0 0 0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.7500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 2.2500 0.0000 C 0 0 0 0 0 0 0.8700 2.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.7500 0.0000 C 0 0 0 0 0 0 3.4600 -2.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -2.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 26 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 22 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 22 23 1 0 22 24 1 0 22 25 1 0 26 27 1 0 26 28 1 0 26 29 1 0 M END > (6881) R253677 > (6881) C28H43N > (6881) 393.656158447266 > (6881) > (6881) 87 > (6881) A > (6881) 2 > (6881) MyriaScreenII > (6881) http://myriascreen.com/ > (6881) c1c(cc(cc1C(C)(C)C)Nc1cc(cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C > (6881) bis[3,5-bis(tert-butyl)phenyl]amine > (6881) 1 > (6881) 3 > (6881) 0 > (6881) -7.63465261459351 > (6881) 11.7510175704956 > (6881) 0 > (6881) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.6700 -0.7100 0.0000 O 0 0 0 0 0 0 -3.6700 -1.6500 0.0000 C 0 0 0 0 0 0 -2.0400 -1.6500 0.0000 C 0 0 0 0 0 0 -1.2200 -2.1200 0.0000 C 0 0 0 0 0 0 -0.4100 -1.6500 0.0000 O 0 0 0 0 0 0 -0.4100 -0.7100 0.0000 C 0 0 0 0 0 0 -1.2200 -0.2400 0.0000 O 0 0 0 0 0 0 -2.0400 -0.7100 0.0000 C 0 0 0 0 0 0 -2.8600 -0.2400 0.0000 N 0 0 0 0 0 0 -2.8600 0.7100 0.0000 C 0 0 0 0 0 0 -3.6700 1.1800 0.0000 C 0 0 0 0 0 0 -2.0400 1.1800 0.0000 C 0 0 0 0 0 0 -3.6700 0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 1.2200 -0.7100 0.0000 C 0 0 0 0 0 0 2.0400 -0.2400 0.0000 C 0 0 0 0 0 0 2.0400 0.7100 0.0000 C 0 0 0 0 0 0 1.2200 1.1800 0.0000 C 0 0 0 0 0 0 0.4100 0.7100 0.0000 C 0 0 0 0 0 0 2.8600 1.1800 0.0000 N 0 0 0 0 0 0 3.6700 0.7100 0.0000 O 0 0 0 0 0 0 2.8600 2.1200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 14 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 2 0 20 22 1 0 M CHG 2 20 1 22 -1 M END > (6882) R254312 > (6882) C15H20N2O5 > (6882) 308.334289550781 > (6882) > (6882) 87 > (6882) B > (6882) 2 > (6882) MyriaScreenII > (6882) http://myriascreen.com/ > (6882) O1CC2COC(O)(C2N1C(C)(C)C)c1ccc(cc1)[N+](=O)[O-] > (6882) 8-(tert-butyl)-2-(4-nitrophenyl)-3,7-dioxa-8-azabicyclo[3.3.0]octan-2-ol > (6882) 7 > (6882) 4 > (6882) 1 > (6882) -4.1078028678894 > (6882) 2.94083499908447 > (6882) 5 > (6882) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 O 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 N 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 N 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 N 0 0 0 0 0 0 3.9000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.5000 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 2 0 12 13 1 0 M END > (6883) R257753 > (6883) C8H18N4OS > (6883) 218.323272705078 > (6883) > (6883) 87 > (6883) C > (6883) 2 > (6883) MyriaScreenII > (6883) http://myriascreen.com/ > (6883) C1OCCN(C1)CCCNC(NN)=S > (6883) hydrazino[(3-morpholin-4-ylpropyl)amino]methane-1-thione > (6883) 5 > (6883) 4 > (6883) 3 > (6883) -2.23397040367126 > (6883) -1.48123610019684 > (6883) 1 > (6883) 4 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -1.6400 0.0000 0.0000 C 0 0 0 0 0 0 -1.6400 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 -1.4200 0.0000 C 0 0 0 0 0 0 0.0000 -0.9500 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8200 0.4700 0.0000 C 0 0 0 0 0 0 0.8200 0.4700 0.0000 C 0 0 0 0 0 0 1.6400 0.0000 0.0000 N 0 0 0 0 0 0 2.4600 0.4700 0.0000 N 0 0 0 0 0 0 2.4600 1.4200 0.0000 N 0 0 0 0 0 0 0.8200 1.4200 0.0000 N 0 0 0 0 0 0 -2.4600 -1.4200 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 M END > (6884) R257826 > (6884) C7H5ClN4 > (6884) 180.59635925293 > (6884) > (6884) 87 > (6884) D > (6884) 2 > (6884) MyriaScreenII > (6884) http://myriascreen.com/ > (6884) c1c(ccc(c1)c1[nH]nnn1)Cl > (6884) 5-(4-chlorophenyl)-1H-1,2,3,4-tetraazole > (6884) 4 > (6884) 4 > (6884) 0 > (6884) -3.19025254249573 > (6884) 2.14035868644714 > (6884) 0 > (6884) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3700 -1.2200 0.0000 C 0 0 0 0 0 0 -2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 -1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 2.5300 0.2400 0.0000 C 0 0 0 0 0 0 3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 4.2200 0.2400 0.0000 C 0 0 0 0 0 0 4.2200 1.2200 0.0000 C 0 0 0 0 0 0 3.3700 1.7000 0.0000 C 0 0 0 0 0 0 2.5300 1.2200 0.0000 C 0 0 0 0 0 0 5.0600 -0.2400 0.0000 C 0 0 0 0 0 0 5.0600 -1.2200 0.0000 C 0 0 0 0 0 0 4.2200 -1.7000 0.0000 C 0 0 0 0 0 0 3.3700 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 O 0 0 0 0 0 0 -4.2200 -1.7000 0.0000 O 0 0 0 0 0 0 -5.0600 -1.2200 0.0000 C 0 0 0 0 0 0 -5.0600 -0.2400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 21 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 20 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 1 0 23 24 1 0 M END > (6885) R258954 > (6885) C20H17NO3 > (6885) 319.359924316406 > (6885) > (6885) 87 > (6885) E > (6885) 2 > (6885) MyriaScreenII > (6885) http://myriascreen.com/ > (6885) c12c(ccc(c1)CNC(Cc1c3c(ccc1)cccc3)=O)OCO2 > (6885) N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)-2-naphthylacetamide > (6885) 4 > (6885) 4 > (6885) 4 > (6885) -4.73625183105469 > (6885) 4.25430727005005 > (6885) 3 > (6885) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.4600 1.1900 0.0000 C 0 0 0 0 0 0 -2.4600 0.2400 0.0000 C 0 0 0 0 0 0 -1.6400 -0.2400 0.0000 N 0 0 0 0 0 0 -0.8200 0.2400 0.0000 C 0 0 0 0 0 0 -0.8200 1.1900 0.0000 N 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8200 0.2400 0.0000 C 0 0 0 0 0 0 0.8200 1.1900 0.0000 C 0 0 0 0 0 0 1.6400 1.6600 0.0000 N 0 0 0 0 0 0 2.4600 1.1900 0.0000 C 0 0 0 0 0 0 2.4600 0.2400 0.0000 C 0 0 0 0 0 0 3.2900 -0.2400 0.0000 C 0 0 0 0 0 0 4.1100 0.2400 0.0000 C 0 0 0 0 0 0 4.1100 1.1900 0.0000 C 0 0 0 0 0 0 3.2900 1.6600 0.0000 C 0 0 0 0 0 0 4.9300 -0.2400 0.0000 Br 0 0 0 0 0 0 0.0000 1.6600 0.0000 O 0 0 0 0 0 0 0.0000 -1.1900 0.0000 C 0 0 0 0 0 0 0.8200 -1.6600 0.0000 N 0 0 0 0 0 0 -3.2900 -0.2400 0.0000 C 0 0 0 0 0 0 -4.1100 0.2400 0.0000 C 0 0 0 0 0 0 -4.1100 1.1900 0.0000 C 0 0 0 0 0 0 -3.2900 1.6600 0.0000 C 0 0 0 0 0 0 -4.9300 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 18 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 18 19 3 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (6886) R259993 > (6886) C18H11BrN4O > (6886) 379.215698242188 > (6886) > (6886) 87 > (6886) F > (6886) 2 > (6886) MyriaScreenII > (6886) http://myriascreen.com/ > (6886) c12c([nH]c(n2)/C(=C2/C(Nc3c2cc(cc3)Br)=O)C#N)cc(cc1)C > (6886) 2-(5-bromo-2-oxo(1H-benzo[d]azolin-3-ylidene))-2-(6-methylbenzimidazol-2-yl)et hanenitrile > (6886) 5 > (6886) 4 > (6886) 1 > (6886) -4.76979541778564 > (6886) 4.70074319839478 > (6886) 1 > (6886) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.8200 1.4400 0.0000 C 0 0 0 0 0 0 -0.0300 1.9400 0.0000 N 0 0 0 0 0 0 0.8200 0.4900 0.0000 C 0 0 0 0 0 0 1.7800 0.4900 0.0000 C 0 0 0 0 0 0 0.8200 -0.5300 0.0000 C 0 0 0 0 0 0 -0.0500 -1.0400 0.0000 C 0 0 0 0 0 0 0.8000 -1.5300 0.0000 C 0 0 0 0 0 0 -0.5700 -1.9400 0.0000 C 0 0 0 0 0 0 -0.9300 -0.5300 0.0000 C 0 0 0 0 0 0 -0.9300 0.4900 0.0000 C 0 0 0 0 0 0 -0.0500 1.0000 0.0000 C 0 0 0 0 0 0 -1.7800 0.9800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 3 5 1 0 3 11 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 M END > (6887) R260460 > (6887) C10H21NO > (6887) 171.28288269043 > (6887) > (6887) 87 > (6887) G > (6887) 2 > (6887) MyriaScreenII > (6887) http://myriascreen.com/ > (6887) C(N)C1(C)CC(C)(C)CC(C1)O > (6887) 5-(aminomethyl)-3,3,5-trimethylcyclohexan-1-ol > (6887) 2 > (6887) 4 > (6887) 2 > (6887) -3.26659154891968 > (6887) 2.01499581336975 > (6887) 1 > (6887) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 1 0 0 0 0 0999 V2000 -0.3900 1.8300 0.0000 O 0 0 0 0 0 0 -0.4000 3.0400 0.0000 C 0 0 0 0 0 0 0.4200 1.3600 0.0000 C 0 0 0 0 0 0 0.4200 0.3900 0.0000 C 0 0 0 0 0 0 1.2500 -0.1000 0.0000 C 0 0 0 0 0 0 1.2500 -1.0700 0.0000 C 0 0 2 0 0 0 1.2500 -2.3300 0.0000 H 0 0 0 0 0 0 0.4200 -1.5500 0.0000 C 0 0 0 0 0 0 -0.4100 -1.0700 0.0000 C 0 0 0 0 0 0 -0.4100 -0.1000 0.0000 C 0 0 0 0 0 0 -1.2500 0.3900 0.0000 C 0 0 0 0 0 0 -2.0800 -0.1000 0.0000 C 0 0 0 0 0 0 -2.0800 -1.0700 0.0000 C 0 0 0 0 0 0 -1.2500 -1.5500 0.0000 C 0 0 0 0 0 0 -2.8900 -1.5300 0.0000 O 0 0 0 0 0 0 -2.8900 0.3700 0.0000 O 0 0 0 0 0 0 -3.9400 -0.2400 0.0000 C 0 0 0 0 0 0 2.0800 -1.5500 0.0000 N 0 0 0 0 0 0 2.0800 -2.7900 0.0000 C 0 0 0 0 0 0 2.9200 -1.0700 0.0000 C 0 0 0 0 0 0 2.9200 -0.1000 0.0000 C 0 0 0 0 0 0 2.0800 0.3900 0.0000 C 0 0 0 0 0 0 2.0800 1.3600 0.0000 C 0 0 0 0 0 0 1.2500 1.8500 0.0000 C 0 0 0 0 0 0 1.2500 2.7900 0.0000 O 0 0 0 0 0 0 -0.4300 6.8600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 3 24 2 0 4 5 2 0 4 10 1 0 6 5 1 0 5 22 1 0 6 7 1 6 6 8 1 0 6 18 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 13 15 1 0 16 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 M END > (6888) R261882 > (6888) C19H22ClNO4 > (6888) 363.840728759766 > (6888) > (6888) 87 > (6888) H > (6888) 2 > (6888) MyriaScreenII > (6888) http://myriascreen.com/ > (6888) O(C)c1c2c3[C@H](Cc4c2cc(c(c4)O)OC)(N(C)CCc3cc1O).Cl > (6888) > (6888) 5 > (6888) 4 > (6888) 4 > (6888) -4.69975233078003 > (6888) 4.16020059585571 > (6888) 4 > (6888) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 1 0 0 0 0 0999 V2000 -1.5800 0.7100 0.0000 C 0 0 0 0 0 0 -1.5800 -0.2400 0.0000 C 0 0 0 0 0 0 -0.7500 -0.7200 0.0000 C 0 0 0 0 0 0 0.0800 -0.2400 0.0000 C 0 0 0 0 0 0 0.0800 0.7100 0.0000 C 0 0 1 0 0 0 0.0800 1.6700 0.0000 H 0 0 0 0 0 0 -0.7500 1.1900 0.0000 C 0 0 0 0 0 0 1.7300 0.7100 0.0000 C 0 0 0 0 0 0 1.7300 -0.2400 0.0000 O 0 0 0 0 0 0 0.9000 -0.7200 0.0000 C 0 0 0 0 0 0 0.9000 -1.6700 0.0000 O 0 0 0 0 0 0 2.4000 1.3900 0.0000 O 0 0 0 0 0 0 -2.4000 1.1900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 13 1 0 2 3 1 0 3 4 1 0 5 4 1 0 4 10 1 0 5 6 1 6 5 7 1 0 5 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 2 0 M END > (6889) R262102 > (6889) C9H10O3 > (6889) 166.176605224609 > (6889) > (6889) 87 > (6889) A > (6889) 3 > (6889) MyriaScreenII > (6889) http://myriascreen.com/ > (6889) C1(=C[CH](C2[C@@H](C1)(C(OC2=O)=O)))C > (6889) (3aR)-5-methyl-4,7,3a,7a-tetrahydroisobenzofuran-1,3-dione > (6889) 3 > (6889) 4 > (6889) 0 > (6889) -3.19696521759033 > (6889) 1.75373315811157 > (6889) 3 > (6889) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 1.7300 1.5000 0.0000 O 0 0 0 0 0 0 0.8700 1.0000 0.0000 N 0 0 0 0 0 0 -1.7300 1.5000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 13 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 2 0 M END > (6890) R262129 > (6890) C9H10ClNO2 > (6890) 199.636642456055 > (6890) > (6890) 87 > (6890) B > (6890) 3 > (6890) MyriaScreenII > (6890) http://myriascreen.com/ > (6890) c1ccc(c(c1)CC(C(O)=O)N)Cl > (6890) 2-amino-3-(2-chlorophenyl)propanoic acid > (6890) 3 > (6890) 4 > (6890) 4 > (6890) -2.9658465385437 > (6890) 1.45533394813538 > (6890) 2 > (6890) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 23 0 0 0 0 0 0 0 0999 V2000 -3.6600 1.1800 0.0000 N 0 0 0 0 0 0 -3.6600 0.2300 0.0000 C 0 0 0 0 0 0 -2.8500 -0.2300 0.0000 N 0 0 0 0 0 0 -2.0400 0.2300 0.0000 C 0 0 0 0 0 0 -2.0400 1.1800 0.0000 N 0 0 0 0 0 0 -1.2200 -0.2300 0.0000 C 0 0 0 0 0 0 -0.4100 0.2300 0.0000 C 0 0 0 0 0 0 0.4100 -0.2300 0.0000 C 0 0 0 0 0 0 1.2200 0.2300 0.0000 C 0 0 0 0 0 0 2.0400 -0.2300 0.0000 C 0 0 0 0 0 0 2.0400 -1.1800 0.0000 N 0 0 0 0 0 0 3.6600 -1.1800 0.0000 N 0 0 0 0 0 0 3.6600 -0.2300 0.0000 C 0 0 0 0 0 0 2.8500 0.2300 0.0000 N 0 0 0 0 0 0 2.8500 1.1800 0.0000 C 0 0 0 0 0 0 3.6600 1.6500 0.0000 C 0 0 0 0 0 0 4.4800 1.1800 0.0000 C 0 0 0 0 0 0 4.4800 0.2300 0.0000 S 0 0 0 0 0 0 -2.8500 -1.1800 0.0000 C 0 0 0 0 0 0 -3.6600 -1.6500 0.0000 C 0 0 0 0 0 0 -4.4800 -1.1800 0.0000 C 0 0 0 0 0 0 -4.4800 -0.2300 0.0000 S 0 0 0 0 0 0 -5.2900 0.2400 0.0000 Na 0 0 0 0 0 0 5.2900 -0.2300 0.0000 Na 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 19 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 2 0 19 20 1 0 20 21 2 0 M CHG 4 18 -1 22 -1 23 1 24 1 M END > (6891) R262412 > (6891) C14H18N6Na2S2 > (6891) 380.448883056641 > (6891) > (6891) 87 > (6891) C > (6891) 3 > (6891) MyriaScreenII > (6891) http://myriascreen.com/ > (6891) n1c(n(c(n1)CCCCc1nnc(n1CC=C)[S-])CC=C)[S-].[Na+].[Na+] > (6891) 4-prop-2-enyl-5-[4-(4-prop-2-enyl-5-sulfanyl(1,2,4-triazol-3-yl))butyl]-1,2,4- triazole-3-thiol, sodium salt, sodium salt > (6891) 6 > (6891) > (6891) 9 > (6891) 9 > (6891) > (6891) 0 > (6891) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 N 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 2.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 S 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.7500 0.0000 N 0 0 0 0 0 0 3.0300 -1.2500 0.0000 N 0 0 0 0 0 0 1.3000 -2.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 12 13 1 0 12 15 2 0 13 14 1 0 M END > (6892) R263109 > (6892) C9H14N4OS > (6892) 226.302520751953 > (6892) > (6892) 87 > (6892) D > (6892) 3 > (6892) MyriaScreenII > (6892) http://myriascreen.com/ > (6892) c1c(nc(nc1CCC)SC)C(NN)=O > (6892) 2-methylthio-4-propylpyrimidine-6-carbohydrazide > (6892) 5 > (6892) 4 > (6892) 4 > (6892) -2.8499538898468 > (6892) 0.289032220840454 > (6892) 1 > (6892) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -0.7300 -0.3400 0.0000 C 0 0 0 0 0 0 -0.7300 -1.2600 0.0000 C 0 0 0 0 0 0 0.0600 -1.7200 0.0000 N 0 0 0 0 0 0 0.8600 -1.2600 0.0000 N 0 0 0 0 0 0 0.8600 -0.3400 0.0000 C 0 0 0 0 0 0 1.6500 0.1200 0.0000 C 0 0 0 0 0 0 1.6500 1.0400 0.0000 F 0 0 0 0 0 0 2.4500 -0.3400 0.0000 F 0 0 0 0 0 0 0.8600 0.5800 0.0000 F 0 0 0 0 0 0 -1.5300 -0.8000 0.0000 C 0 0 0 0 0 0 -2.3300 -1.2600 0.0000 C 0 0 0 0 0 0 -2.3300 -0.3400 0.0000 C 0 0 0 0 0 0 -1.5300 0.1200 0.0000 C 0 0 0 0 0 0 -1.9900 0.9200 0.0000 C 0 0 0 0 0 0 -2.4500 1.7200 0.0000 C 0 0 0 0 0 0 -1.5300 1.7200 0.0000 C 0 0 0 0 0 0 -1.9900 -1.5900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 13 1 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 10 11 1 0 10 14 1 0 10 17 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 M END > (6893) R263214 > (6893) C12H15F3N2 > (6893) 244.259796142578 > (6893) > (6893) 87 > (6893) E > (6893) 3 > (6893) MyriaScreenII > (6893) http://myriascreen.com/ > (6893) c12c(n[nH]c1C(F)(F)F)C1(CCC2C1(C)C)C > (6893) 1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.0<2,6>]deca-2,5- diene > (6893) 2 > (6893) 4 > (6893) 0 > (6893) -4.10194683074951 > (6893) 4.39873886108398 > (6893) 0 > (6893) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.0700 -1.2600 0.0000 S 0 0 0 0 0 0 -2.9000 -0.7800 0.0000 C 0 0 0 0 0 0 -2.9000 0.1700 0.0000 C 0 0 0 0 0 0 -1.2400 0.1700 0.0000 C 0 0 0 0 0 0 -1.2400 -0.7800 0.0000 C 0 0 0 0 0 0 -0.4100 0.6500 0.0000 C 0 0 0 0 0 0 0.4200 0.1700 0.0000 C 0 0 0 0 0 0 1.2500 0.6500 0.0000 C 0 0 0 0 0 0 2.0800 0.1700 0.0000 C 0 0 0 0 0 0 2.9000 0.6600 0.0000 C 0 0 0 0 0 0 2.9000 1.6200 0.0000 C 0 0 0 0 0 0 2.0800 2.0900 0.0000 C 0 0 0 0 0 0 1.2500 1.6200 0.0000 C 0 0 0 0 0 0 0.4200 -0.7800 0.0000 O 0 0 0 0 0 0 -2.5500 -2.0900 0.0000 O 0 0 0 0 0 0 -1.6000 -2.0900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 2 0 1 16 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 7 14 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 M END > (6894) R263273 > (6894) C12H10O3S > (6894) 234.275604248047 > (6894) > (6894) 87 > (6894) F > (6894) 3 > (6894) MyriaScreenII > (6894) http://myriascreen.com/ > (6894) S1(C=C/C(C1)=C\C(c1ccccc1)=O)(=O)=O > (6894) 4-(2-oxo-2-phenylethylidene)-5-hydrothiophene-1,1-dione > (6894) 3 > (6894) 4 > (6894) 1 > (6894) -3.4301233291626 > (6894) 1.33099126815796 > (6894) 3 > (6894) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.0200 1.0900 0.0000 C 0 0 0 0 0 0 -1.8900 0.6400 0.0000 C 0 0 0 0 0 0 -2.2700 -0.1800 0.0000 C 0 0 0 0 0 0 -1.3800 0.1600 0.0000 C 0 0 0 0 0 0 -0.6400 -0.2600 0.0000 C 0 0 0 0 0 0 -0.1600 0.5900 0.0000 C 0 0 0 0 0 0 0.8100 0.5900 0.0000 N 0 0 0 0 0 0 1.3000 -0.2600 0.0000 C 0 0 0 0 0 0 0.8100 -1.1000 0.0000 N 0 0 0 0 0 0 -0.1600 -1.1000 0.0000 C 0 0 0 0 0 0 -0.6500 -1.9400 0.0000 C 0 0 0 0 0 0 -0.1600 -2.7900 0.0000 F 0 0 0 0 0 0 -1.6200 -1.9400 0.0000 F 0 0 0 0 0 0 0.3300 -1.9400 0.0000 F 0 0 0 0 0 0 2.2700 -0.2600 0.0000 N 0 0 0 0 0 0 -1.3800 1.9500 0.0000 C 0 0 0 0 0 0 -0.9000 2.7900 0.0000 C 0 0 0 0 0 0 -1.8600 2.7900 0.0000 C 0 0 0 0 0 0 -1.6300 -0.7700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 16 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 16 1 0 4 19 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 15 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 16 17 1 0 16 18 1 0 M END > (6895) R263850 > (6895) C13H16F3N3 > (6895) 271.285461425781 > (6895) > (6895) 87 > (6895) G > (6895) 3 > (6895) MyriaScreenII > (6895) http://myriascreen.com/ > (6895) C1C2c3c(C(C1)(C2(C)C)C)c(nc(n3)N)C(F)(F)F > (6895) 8,11,11-trimethyl-6-(trifluoromethyl)-3,5-diazatricyclo[6.2.1.0<2,7>]undeca-2( 7),3,5-trien-4-ylamine > (6895) 3 > (6895) 4 > (6895) 0 > (6895) -3.97233819961548 > (6895) 3.26314806938171 > (6895) 0 > (6895) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.4800 0.7100 0.0000 C 0 0 0 0 0 0 -1.1600 0.0300 0.0000 N 0 0 0 0 0 0 -1.1600 -0.9400 0.0000 C 0 0 0 0 0 0 -0.4900 -1.6100 0.0000 N 0 0 0 0 0 0 0.4800 -1.6100 0.0000 C 0 0 0 0 0 0 1.1600 -0.9300 0.0000 N 0 0 0 0 0 0 1.1600 0.0300 0.0000 C 0 0 0 0 0 0 0.4800 0.7100 0.0000 C 0 0 0 0 0 0 0.4800 -0.6400 0.0000 C 0 0 0 0 0 0 0.9600 1.5400 0.0000 N 0 0 0 0 0 0 1.9200 1.5400 0.0000 O 0 0 0 0 0 0 0.4800 2.3700 0.0000 O 0 0 0 0 0 0 1.9900 -1.4100 0.0000 C 0 0 0 0 0 0 2.8200 -0.9300 0.0000 C 0 0 0 0 0 0 1.9900 -2.3700 0.0000 O 0 0 0 0 0 0 -1.9900 0.5100 0.0000 C 0 0 0 0 0 0 -1.9900 1.4700 0.0000 C 0 0 0 0 0 0 -2.8200 0.0300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 13 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 13 14 1 0 13 15 2 0 16 17 1 0 16 18 2 0 M CHG 2 10 1 11 -1 M END > (6896) R263990 > (6896) C10H16N4O4 > (6896) 256.261596679688 > (6896) > (6896) 87 > (6896) H > (6896) 3 > (6896) MyriaScreenII > (6896) http://myriascreen.com/ > (6896) C1N(CN2CN(CC1(C2)[N+]([O-])=O)C(C)=O)C(C)=O > (6896) 3,7-diacetyl-5-nitro-1,3,7-triazabicyclo[3.3.1]nonane > (6896) 8 > (6896) 4 > (6896) 0 > (6896) -2.62310886383057 > (6896) -1.55585861206055 > (6896) 4 > (6896) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.0900 0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 0.4800 0.0000 N 0 0 0 0 0 0 -0.4200 0.9700 0.0000 N 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 1.2600 0.9700 0.0000 N 0 0 0 0 0 0 2.0900 0.4800 0.0000 C 0 0 0 0 0 0 2.0900 -0.4800 0.0000 C 0 0 0 0 0 0 2.9300 -0.9700 0.0000 C 0 0 0 0 0 0 3.7700 -0.4800 0.0000 C 0 0 0 0 0 0 3.7700 0.4800 0.0000 C 0 0 0 0 0 0 2.9300 0.9700 0.0000 C 0 0 0 0 0 0 4.6000 -0.9700 0.0000 Cl 0 0 0 0 0 0 2.9300 -1.9300 0.0000 Cl 0 0 0 0 0 0 0.4200 -0.4800 0.0000 O 0 0 0 0 0 0 -2.0900 1.9300 0.0000 O 0 0 0 0 0 0 -2.9300 0.4800 0.0000 C 0 0 0 0 0 0 -3.7700 0.9700 0.0000 O 0 0 0 0 0 0 -4.6000 0.4800 0.0000 C 0 0 0 0 0 0 -4.6000 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9300 -0.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 16 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 12 1 0 10 11 2 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (6897) R264938 > (6897) C12H9Cl2N3O3 > (6897) 314.127288818359 > (6897) > (6897) 87 > (6897) A > (6897) 4 > (6897) MyriaScreenII > (6897) http://myriascreen.com/ > (6897) C(NNC(Nc1cc(c(cc1)Cl)Cl)=O)(=O)c1occc1 > (6897) N-{[(3,4-dichlorophenyl)amino]carbonylamino}-2-furylcarboxamide > (6897) 6 > (6897) 4 > (6897) 2 > (6897) -3.42688512802124 > (6897) 1.74562931060791 > (6897) 3 > (6897) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.5200 0.0000 0.0000 C 0 0 0 0 0 0 -2.5100 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 -1.4500 0.0000 O 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 0.0000 0.0000 C 0 0 0 0 0 0 -1.6800 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8400 0.0000 0.0000 N 0 0 0 0 0 0 1.6800 0.4800 0.0000 C 0 0 0 0 0 0 2.5200 0.0000 0.0000 S 0 0 0 0 0 0 3.3500 0.4800 0.0000 C 0 0 0 0 0 0 3.3600 1.4500 0.0000 N 0 0 0 0 0 0 1.6800 1.4500 0.0000 N 0 0 0 0 0 0 4.1900 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.4500 0.0000 O 0 0 0 0 0 0 0.0000 -1.4500 0.0000 O 0 0 0 0 0 0 -3.3500 -1.4500 0.0000 C 0 0 0 0 0 0 -4.1900 -0.9700 0.0000 C 0 0 0 0 0 0 -4.1900 0.0000 0.0000 C 0 0 0 0 0 0 -3.3500 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 2 0 5 7 1 0 7 8 1 0 7 15 2 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (6898) R264989 > (6898) C13H9N3O3S > (6898) 287.298889160156 > (6898) > (6898) 87 > (6898) B > (6898) 4 > (6898) MyriaScreenII > (6898) http://myriascreen.com/ > (6898) c12c(oc(c(c1)C(Nc1sc(nn1)C)=O)=O)cccc2 > (6898) N-(5-methyl(1,3,4-thiadiazol-2-yl))(2-oxochromen-3-yl)carboxamide > (6898) 6 > (6898) 4 > (6898) 1 > (6898) -3.68571925163269 > (6898) 1.8735111951828 > (6898) 3 > (6898) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.9500 0.0000 N 0 0 0 0 0 0 -0.8200 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8200 0.4700 0.0000 C 0 0 0 0 0 0 0.8200 0.4700 0.0000 C 0 0 0 0 0 0 0.8200 -0.4700 0.0000 N 0 0 0 0 0 0 1.6400 0.9500 0.0000 C 0 0 0 0 0 0 2.4600 0.4700 0.0000 C 0 0 0 0 0 0 1.6400 1.8900 0.0000 C 0 0 0 0 0 0 1.6400 0.0000 0.0000 C 0 0 0 0 0 0 -1.6400 -0.9500 0.0000 C 0 0 0 0 0 0 -2.4600 -0.4700 0.0000 F 0 0 0 0 0 0 -1.6400 -1.8900 0.0000 F 0 0 0 0 0 0 -1.6400 0.0000 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 10 11 1 0 10 12 1 0 10 13 1 0 M END > (6899) R265233 > (6899) C8H11F3N2 > (6899) 192.184036254883 > (6899) > (6899) 87 > (6899) C > (6899) 4 > (6899) MyriaScreenII > (6899) http://myriascreen.com/ > (6899) [nH]1c(cc(n1)C(C)(C)C)C(F)(F)F > (6899) 3-(tert-butyl)-5-(trifluoromethyl)pyrazole > (6899) 2 > (6899) 4 > (6899) 0 > (6899) -3.37643980979919 > (6899) 2.83339381217957 > (6899) 0 > (6899) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.8400 -1.7000 0.0000 S 0 0 0 0 0 0 -1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 N 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 2.5100 -1.7000 0.0000 C 0 0 0 0 0 0 3.3600 -1.2100 0.0000 C 0 0 0 0 0 0 3.3600 -0.2400 0.0000 C 0 0 0 0 0 0 2.5100 0.2400 0.0000 C 0 0 0 0 0 0 1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 4.2000 -1.7000 0.0000 Cl 0 0 0 0 0 0 0.6800 0.4400 0.0000 O 0 0 0 0 0 0 -2.5200 0.2400 0.0000 C 0 0 0 0 0 0 -3.3600 -0.2400 0.0000 C 0 0 0 0 0 0 -4.2000 0.2400 0.0000 C 0 0 0 0 0 0 -4.2000 1.2100 0.0000 C 0 0 0 0 0 0 -3.3600 1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 -1.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 15 1 0 4 5 1 0 4 14 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (6900) R265314 > (6900) C15H11ClN2O2S > (6900) 318.783325195313 > (6900) > (6900) 87 > (6900) D > (6900) 4 > (6900) MyriaScreenII > (6900) http://myriascreen.com/ > (6900) S1C(N(C(C1Nc1cc(ccc1)Cl)=O)c1ccccc1)=O > (6900) 5-[(3-chlorophenyl)amino]-3-phenyl-1,3-thiazolidine-2,4-dione > (6900) 4 > (6900) 4 > (6900) 1 > (6900) -3.9167332649231 > (6900) 1.9799644947052 > (6900) 2 > (6900) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8600 -1.0000 0.0000 N 0 0 0 0 0 0 0.8600 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 2.6000 -2.0000 0.0000 N 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8600 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (6901) R267775 > (6901) C17H20N2 > (6901) 252.359283447266 > (6901) > (6901) 87 > (6901) E > (6901) 4 > (6901) MyriaScreenII > (6901) http://myriascreen.com/ > (6901) C(c1ccccc1)(N1CCNCC1)c1ccccc1 > (6901) (diphenylmethyl)piperazine > (6901) 2 > (6901) 4 > (6901) 0 > (6901) -4.23485851287842 > (6901) 3.28807854652405 > (6901) 0 > (6901) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -2.5300 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 -1.4600 0.0000 C 0 0 0 0 0 0 -1.6800 -1.9500 0.0000 N 0 0 0 0 0 0 -0.8400 -1.4600 0.0000 C 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 1.6800 0.0000 0.0000 C 0 0 0 0 0 0 2.5300 -0.4900 0.0000 O 0 0 0 0 0 0 3.3700 0.0000 0.0000 C 0 0 0 0 0 0 4.2100 -0.4900 0.0000 C 0 0 0 0 0 0 1.6800 0.9700 0.0000 O 0 0 0 0 0 0 0.8400 -1.4600 0.0000 C 0 0 0 0 0 0 0.0000 -1.9500 0.0000 O 0 0 0 0 0 0 1.6800 -1.9500 0.0000 O 0 0 0 0 0 0 2.5300 -1.4600 0.0000 C 0 0 0 0 0 0 3.3700 -1.9500 0.0000 C 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 1.4600 0.0000 F 0 0 0 0 0 0 -0.8400 1.4600 0.0000 F 0 0 0 0 0 0 0.0000 1.9500 0.0000 F 0 0 0 0 0 0 -3.3700 -1.9500 0.0000 C 0 0 0 0 0 0 -4.2100 -1.4600 0.0000 C 0 0 0 0 0 0 -4.2100 -0.4900 0.0000 C 0 0 0 0 0 0 -3.3700 0.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 18 1 0 7 8 1 0 7 13 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 18 20 1 0 18 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (6902) R269697 > (6902) C17H18F3NO4 > (6902) 357.329467773438 > (6902) > (6902) 87 > (6902) F > (6902) 4 > (6902) MyriaScreenII > (6902) http://myriascreen.com/ > (6902) c12c([nH]cc2C(C(C(OCC)=O)C(=O)OCC)C(F)(F)F)cccc1 > (6902) diethyl 2-(2,2,2-trifluoro-1-indol-3-ylethyl)propane-1,3-dioate > (6902) 5 > (6902) 4 > (6902) 8 > (6902) -4.76282215118408 > (6902) 4.6086745262146 > (6902) 4 > (6902) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.3400 0.4800 0.0000 N 0 0 0 0 0 0 -3.3400 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5100 -0.9600 0.0000 N 0 0 0 0 0 0 -1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 0.4800 0.0000 C 0 0 0 0 0 0 -2.5100 0.9600 0.0000 C 0 0 0 0 0 0 -2.5100 1.9300 0.0000 O 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9600 0.0000 N 0 0 0 0 0 0 0.8400 -0.9600 0.0000 S 0 0 0 0 0 0 1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 2.5100 -0.9600 0.0000 C 0 0 0 0 0 0 3.3400 -0.4800 0.0000 C 0 0 0 0 0 0 4.1800 -0.9600 0.0000 C 0 0 0 0 0 0 3.3400 0.4800 0.0000 C 0 0 0 0 0 0 0.8400 0.9600 0.0000 C 0 0 0 0 0 0 -2.5100 -1.9300 0.0000 C 0 0 0 0 0 0 -4.1800 -0.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 19 2 0 3 4 1 0 3 18 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 M END > (6903) R271020 > (6903) C12H18N4O2S > (6903) 282.366668701172 > (6903) > (6903) 87 > (6903) G > (6903) 4 > (6903) MyriaScreenII > (6903) http://myriascreen.com/ > (6903) [nH]1c(n(c2c(c1=O)n(c(n2)SCCC(C)C)C)C)=O > (6903) 3,7-dimethyl-8-(3-methylbutylthio)-1,3,7-trihydropurine-2,6-dione > (6903) 6 > (6903) 4 > (6903) 4 > (6903) -3.84241914749146 > (6903) 2.09509062767029 > (6903) 2 > (6903) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.7600 0.4800 0.0000 N 0 0 0 0 0 0 -3.7600 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9200 -0.9600 0.0000 N 0 0 0 0 0 0 -2.0900 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 0.4800 0.0000 C 0 0 0 0 0 0 -2.9200 0.9600 0.0000 C 0 0 0 0 0 0 -2.9200 1.9300 0.0000 O 0 0 0 0 0 0 -0.4200 0.4800 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 N 0 0 0 0 0 0 0.4200 -0.9600 0.0000 S 0 0 0 0 0 0 1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 2.0900 -0.9600 0.0000 C 0 0 0 0 0 0 2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 3.7600 -0.9600 0.0000 C 0 0 0 0 0 0 4.5900 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.9600 0.0000 C 0 0 0 0 0 0 -2.9200 -1.9300 0.0000 C 0 0 0 0 0 0 -4.5900 -0.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 19 2 0 3 4 1 0 3 18 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (6904) R271128 > (6904) C12H18N4O2S > (6904) 282.366668701172 > (6904) > (6904) 87 > (6904) H > (6904) 4 > (6904) MyriaScreenII > (6904) http://myriascreen.com/ > (6904) [nH]1c(n(c2c(c1=O)n(c(n2)SCCCCC)C)C)=O > (6904) 3,7-dimethyl-8-pentylthio-1,3,7-trihydropurine-2,6-dione > (6904) 6 > (6904) 4 > (6904) 5 > (6904) -3.84245586395264 > (6904) 2.09512734413147 > (6904) 2 > (6904) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.9200 0.4800 0.0000 N 0 0 0 0 0 0 -2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 N 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 1.9300 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 1.2500 -0.9600 0.0000 S 0 0 0 0 0 0 2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 2.9200 -0.9600 0.0000 C 0 0 0 0 0 0 3.7500 -0.4800 0.0000 C 0 0 0 0 0 0 2.9200 -1.9300 0.0000 C 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 -1.9300 0.0000 C 0 0 0 0 0 0 -3.7500 -0.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 17 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 M END > (6905) R271233 > (6905) C11H16N4O2S > (6905) 268.339813232422 > (6905) > (6905) 87 > (6905) A > (6905) 5 > (6905) MyriaScreenII > (6905) http://myriascreen.com/ > (6905) [nH]1c(n(c2c(c1=O)n(c(n2)SCC(C)C)C)C)=O > (6905) 3,7-dimethyl-8-(2-methylpropylthio)-1,3,7-trihydropurine-2,6-dione > (6905) 6 > (6905) 4 > (6905) 3 > (6905) -3.61136770248413 > (6905) 1.59796380996704 > (6905) 2 > (6905) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.9300 0.7300 0.0000 N 0 0 0 0 0 0 -2.9300 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.7300 0.0000 N 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 2.1800 0.0000 O 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 1.2600 -0.7300 0.0000 S 0 0 0 0 0 0 1.2600 -1.6900 0.0000 C 0 0 0 0 0 0 2.1000 -2.1800 0.0000 C 0 0 0 0 0 0 0.4200 -2.1800 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 0.7300 0.0000 C 0 0 0 0 0 0 2.9300 1.2100 0.0000 C 0 0 0 0 0 0 3.7700 0.7300 0.0000 C 0 0 0 0 0 0 2.9300 2.1800 0.0000 C 0 0 0 0 0 0 -2.1000 -1.6900 0.0000 C 0 0 0 0 0 0 -3.7700 -0.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 M END > (6906) R271470 > (6906) C14H22N4O2S > (6906) 310.420440673828 > (6906) > (6906) 87 > (6906) B > (6906) 5 > (6906) MyriaScreenII > (6906) http://myriascreen.com/ > (6906) [nH]1c(n(c2c(c1=O)n(c(n2)SC(C)C)CCC(C)C)C)=O > (6906) 3-methyl-7-(3-methylbutyl)-8-(methylethylthio)-1,3,7-trihydropurine-2,6-dione > (6906) 6 > (6906) 4 > (6906) 5 > (6906) -4.28197479248047 > (6906) 3.01307272911072 > (6906) 2 > (6906) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.8900 -0.4500 0.0000 C 0 0 0 0 0 0 -0.8900 0.5300 0.0000 C 0 0 0 0 0 0 1.0100 0.5300 0.0000 C 0 0 0 0 0 0 1.0100 -0.4400 0.0000 C 0 0 0 0 0 0 0.0300 -0.8600 0.0000 C 0 0 0 0 0 0 1.8500 -0.9400 0.0000 C 0 0 0 0 0 0 2.7100 -0.4400 0.0000 C 0 0 0 0 0 0 2.7100 0.5300 0.0000 C 0 0 0 0 0 0 1.8500 1.0200 0.0000 C 0 0 0 0 0 0 3.3300 0.8900 0.0000 N 0 0 0 0 0 0 4.1900 0.3900 0.0000 O 0 0 0 0 0 0 3.3300 1.8700 0.0000 O 0 0 0 0 0 0 3.3700 -0.8200 0.0000 O 0 0 0 0 0 0 3.3700 -1.8100 0.0000 C 0 0 0 0 0 0 -1.7400 1.0200 0.0000 C 0 0 0 0 0 0 -2.5800 0.5300 0.0000 C 0 0 0 0 0 0 -2.5800 -0.4400 0.0000 C 0 0 0 0 0 0 -1.7400 -0.9400 0.0000 C 0 0 0 0 0 0 -3.3400 -0.8900 0.0000 N 0 0 0 0 0 0 -4.1900 -0.4000 0.0000 O 0 0 0 0 0 0 -3.3400 -1.8700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 7 13 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 12 2 0 13 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 21 2 0 M CHG 4 10 1 11 -1 19 1 20 -1 M END > (6907) R276634 > (6907) C14H10N2O5 > (6907) 286.243865966797 > (6907) > (6907) 87 > (6907) C > (6907) 5 > (6907) MyriaScreenII > (6907) http://myriascreen.com/ > (6907) c12c(c3c(C1)cc(c(c3)[N+]([O-])=O)OC)ccc(c2)[N+]([O-])=O > (6907) 2-methoxy-3,7-dinitrofluorene > (6907) 7 > (6907) 4 > (6907) 1 > (6907) -4.29736614227295 > (6907) 3.92945313453674 > (6907) 5 > (6907) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.8900 1.1900 0.0000 N 0 0 0 0 0 0 -0.8200 1.8100 0.0000 O 0 0 0 0 0 0 -2.9600 1.8100 0.0000 O 0 0 0 0 0 0 -1.8900 0.2300 0.0000 C 0 0 0 0 0 0 -1.0400 -0.2700 0.0000 C 0 0 0 0 0 0 -0.2900 0.1700 0.0000 C 0 0 0 0 0 0 0.2900 -0.1700 0.0000 C 0 0 0 0 0 0 1.0400 0.2700 0.0000 C 0 0 0 0 0 0 1.8900 -0.2300 0.0000 C 0 0 0 0 0 0 1.8900 -1.1800 0.0000 N 0 0 0 0 0 0 2.9600 -1.8100 0.0000 O 0 0 0 0 0 0 0.8200 -1.8100 0.0000 O 0 0 0 0 0 0 2.7400 0.2700 0.0000 C 0 0 0 0 0 0 2.7400 1.2600 0.0000 C 0 0 0 0 0 0 1.8900 1.7600 0.0000 C 0 0 0 0 0 0 1.0400 1.2600 0.0000 C 0 0 0 0 0 0 3.5600 1.7400 0.0000 F 0 0 0 0 0 0 -1.0400 -1.2600 0.0000 C 0 0 0 0 0 0 -1.8900 -1.7600 0.0000 C 0 0 0 0 0 0 -2.7400 -1.2600 0.0000 C 0 0 0 0 0 0 -2.7400 -0.2700 0.0000 C 0 0 0 0 0 0 -3.5600 -1.7300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 4 5 2 0 4 21 1 0 5 6 1 0 5 18 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 16 1 0 9 10 1 0 9 13 1 0 10 11 1 0 10 12 2 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 M CHG 4 1 1 2 -1 10 1 11 -1 M END > (6908) R277266 > (6908) C14H10F2N2O4 > (6908) 308.241271972656 > (6908) > (6908) 87 > (6908) D > (6908) 5 > (6908) MyriaScreenII > (6908) http://myriascreen.com/ > (6908) [N+]([O-])(=O)c1c(CCc2c([N+]([O-])=O)cc(cc2)F)ccc(c1)F > (6908) 4-fluoro-1-[2-(4-fluoro-2-nitrophenyl)ethyl]-2-nitrobenzene > (6908) 6 > (6908) 4 > (6908) 3 > (6908) -4.57523488998413 > (6908) 4.72944498062134 > (6908) 4 > (6908) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.9300 0.9100 0.0000 C 0 0 0 0 0 0 1.1700 0.3800 0.0000 C 0 0 0 0 0 0 1.9600 0.3000 0.0000 C 0 0 0 0 0 0 0.0300 0.9900 0.0000 C 0 0 0 0 0 0 -0.6800 1.4100 0.0000 C 0 0 0 0 0 0 1.3800 1.5400 0.0000 N 0 0 0 0 0 0 1.2600 2.6600 0.0000 C 0 0 0 0 0 0 2.2800 3.1300 0.0000 C 0 0 0 0 0 0 3.0400 2.2900 0.0000 C 0 0 0 0 0 0 2.4900 1.3100 0.0000 N 0 0 0 0 0 0 0.4400 0.2200 0.0000 N 0 0 0 0 0 0 0.5700 -0.9000 0.0000 C 0 0 0 0 0 0 -0.4500 -1.3700 0.0000 C 0 0 0 0 0 0 -1.2200 -0.5400 0.0000 C 0 0 0 0 0 0 -0.6700 0.4400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 4 1 0 1 6 1 0 1 11 1 0 2 3 1 0 4 5 1 0 6 7 1 0 6 10 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (6909) R277460 > (6909) C11H16N4 > (6909) 204.274993896484 > (6909) > (6909) 87 > (6909) E > (6909) 5 > (6909) MyriaScreenII > (6909) http://myriascreen.com/ > (6909) C(CC)(CC)(n1cccn1)n1cccn1 > (6909) (1-ethyl-1-pyrazolylpropyl)pyrazole > (6909) 4 > (6909) 4 > (6909) 4 > (6909) -3.90556907653809 > (6909) 3.08434271812439 > (6909) 0 > (6909) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.3700 -0.6500 0.0000 C 0 0 0 0 0 0 -1.3700 0.6500 0.0000 C 0 0 0 0 0 0 -0.6100 1.0800 0.0000 C 0 0 0 0 0 0 0.2400 0.5900 0.0000 C 0 0 0 0 0 0 1.0900 1.0800 0.0000 C 0 0 0 0 0 0 1.0900 2.0800 0.0000 C 0 0 0 0 0 0 0.2400 2.5700 0.0000 C 0 0 0 0 0 0 -0.6100 2.0800 0.0000 C 0 0 0 0 0 0 1.9200 2.5500 0.0000 O 0 0 0 0 0 0 2.9900 1.9300 0.0000 C 0 0 0 0 0 0 -2.2900 -0.6500 0.0000 C 0 0 0 0 0 0 -2.9900 0.0500 0.0000 N 0 0 0 0 0 0 -0.6100 -1.0900 0.0000 C 0 0 0 0 0 0 -0.6100 -2.0800 0.0000 C 0 0 0 0 0 0 0.2400 -2.5700 0.0000 C 0 0 0 0 0 0 1.0900 -2.0800 0.0000 C 0 0 0 0 0 0 1.0900 -1.0900 0.0000 C 0 0 0 0 0 0 0.2400 -0.5900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 11 1 0 1 13 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 11 12 3 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (6910) R277908 > (6910) C16H13NO > (6910) 235.285354614258 > (6910) > (6910) 87 > (6910) F > (6910) 5 > (6910) MyriaScreenII > (6910) http://myriascreen.com/ > (6910) C(=C\c1ccc(cc1)OC)(/C#N)c1ccccc1 > (6910) (2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enenitrile > (6910) 2 > (6910) 4 > (6910) 0 > (6910) -4.42959403991699 > (6910) 4.30592155456543 > (6910) 1 > (6910) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 1 0 0 0 0 0999 V2000 -2.0200 -0.7700 0.0000 O 0 0 0 0 0 0 -1.2700 -0.3300 0.0000 C 0 0 0 0 0 0 -1.2600 0.6300 0.0000 N 0 0 0 0 0 0 -0.4300 1.1200 0.0000 C 0 0 0 0 0 0 0.4100 0.6300 0.0000 C 0 0 0 0 0 0 0.4100 -0.3300 0.0000 C 0 0 0 0 0 0 -0.4300 -0.8100 0.0000 N 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 2 0 0 0 0.2200 -2.0300 0.0000 H 0 0 0 0 0 0 -1.3000 -1.4900 0.0000 O 0 0 0 0 0 0 -2.1800 -2.0000 0.0000 C 0 0 1 0 0 0 -2.7000 -2.3900 0.0000 H 0 0 0 0 0 0 -2.1800 -2.8800 0.0000 C 0 0 0 0 0 0 -0.4300 -2.8800 0.0000 C 0 0 0 0 0 0 -2.8400 -1.3400 0.0000 C 0 0 0 0 0 0 -3.6800 -1.8200 0.0000 O 0 0 0 0 0 0 -0.4300 1.7200 0.0000 N 0 0 0 0 0 0 1.0200 1.7200 0.0000 C 0 0 0 0 0 0 1.0200 2.8800 0.0000 O 0 0 0 0 0 0 1.7400 1.7200 0.0000 C 0 0 0 0 0 0 2.2300 2.5600 0.0000 C 0 0 0 0 0 0 3.1900 2.5600 0.0000 C 0 0 0 0 0 0 3.6800 1.7300 0.0000 C 0 0 0 0 0 0 3.1900 0.8900 0.0000 C 0 0 0 0 0 0 2.2300 0.8900 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 6 7 1 0 8 7 1 0 8 9 1 6 8 10 1 0 8 14 1 0 11 10 1 0 11 12 1 6 11 13 1 0 11 15 1 0 13 14 1 0 15 16 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (6911) R278599 > (6911) C16H17N3O4 > (6911) 315.328796386719 > (6911) > (6911) 87 > (6911) G > (6911) 5 > (6911) MyriaScreenII > (6911) http://myriascreen.com/ > (6911) O=c1nc(ccn1[C@@H]1O[C@@H](CC1)CO)NC(=O)c1ccccc1 > (6911) N-{1-[(5S,2R)-5-(hydroxymethyl)oxolan-2-yl]-2-oxohydropyrimidin-4-yl}benzamide > (6911) 7 > (6911) 4 > (6911) 1 > (6911) -3.68302893638611 > (6911) 1.30698847770691 > (6911) 4 > (6911) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 15 0 0 0 0 0 0 0 0999 V2000 -1.5100 1.2300 0.0000 C 0 0 0 0 0 0 -0.5900 0.7800 0.0000 C 0 0 0 0 0 0 0.5900 0.7800 0.0000 C 0 0 0 0 0 0 1.5000 1.2300 0.0000 C 0 0 0 0 0 0 2.3200 0.7500 0.0000 N 0 0 0 0 0 0 3.1400 1.3600 0.0000 C 0 0 0 0 0 0 3.9200 0.7500 0.0000 C 0 0 0 0 0 0 3.6000 -0.1700 0.0000 C 0 0 0 0 0 0 2.6000 -0.1700 0.0000 C 0 0 0 0 0 0 -2.3200 0.7500 0.0000 N 0 0 0 0 0 0 -3.1400 1.3600 0.0000 C 0 0 0 0 0 0 -3.9200 0.7500 0.0000 C 0 0 0 0 0 0 -3.6000 -0.1700 0.0000 C 0 0 0 0 0 0 -2.6100 -0.1700 0.0000 C 0 0 0 0 0 0 -1.3900 -1.3600 0.0000 Cl 0 0 0 0 0 0 0.5900 -1.2800 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 3 0 3 4 1 0 4 5 1 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (6912) R278653 > (6912) C12H22Cl2N2 > (6912) 265.225555419922 > (6912) > (6912) 87 > (6912) H > (6912) 5 > (6912) MyriaScreenII > (6912) http://myriascreen.com/ > (6912) C(C#CCN1CCCC1)N1CCCC1.Cl.Cl > (6912) (4-pyrrolidinylbut-2-ynyl)pyrrolidine, chloride, chloride > (6912) 2 > (6912) 4 > (6912) 0 > (6912) -4.24621391296387 > (6912) 3.51544880867004 > (6912) 0 > (6912) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.8100 -0.2300 0.0000 O 0 0 0 0 0 0 -0.0400 0.2200 0.0000 C 0 0 0 0 0 0 1.6100 0.2200 0.0000 N 0 0 0 0 0 0 1.6100 1.1800 0.0000 C 0 0 0 0 0 0 0.7900 1.6600 0.0000 S 0 0 0 0 0 0 -0.0400 1.1800 0.0000 C 0 0 0 0 0 0 -0.7400 1.5800 0.0000 C 0 0 0 0 0 0 -1.5100 1.1400 0.0000 C 0 0 0 0 0 0 2.4400 1.6600 0.0000 N 0 0 0 0 0 0 3.2600 1.1800 0.0000 C 0 0 0 0 0 0 3.2600 0.2200 0.0000 C 0 0 0 0 0 0 -0.0400 -0.5900 0.0000 C 0 0 0 0 0 0 0.7600 -1.0600 0.0000 C 0 0 0 0 0 0 0.7600 -1.9700 0.0000 C 0 0 0 0 0 0 -0.0300 -2.4200 0.0000 C 0 0 0 0 0 0 -0.8300 -1.9600 0.0000 C 0 0 0 0 0 0 -0.8300 -1.0500 0.0000 C 0 0 0 0 0 0 -0.0300 -3.5100 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 6 1 0 2 12 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 9 2 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (6913) R278777 > (6913) C13H15ClN2OS > (6913) 282.793670654297 > (6913) > (6913) 87 > (6913) A > (6913) 6 > (6913) MyriaScreenII > (6913) http://myriascreen.com/ > (6913) OC1(N2C(SC1CC)=NCC2)c1ccc(cc1)Cl > (6913) 3-(4-chlorophenyl)-2-ethyl-2H-2-imidazolino[2,1-b]1,3-thiazolidin-3-ol > (6913) 3 > (6913) 4 > (6913) 2 > (6913) -4.57799863815308 > (6913) 4.8693642616272 > (6913) 1 > (6913) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 1 0 0 0 0 0999 V2000 2.3900 2.1200 0.0000 C 0 0 0 0 0 0 3.5600 2.1200 0.0000 C 0 0 0 0 0 0 4.1100 1.1600 0.0000 C 0 0 0 0 0 0 3.6400 0.3300 0.0000 C 0 0 0 0 0 0 4.1100 -0.4800 0.0000 C 0 0 0 0 0 0 5.0600 -0.4800 0.0000 C 0 0 0 0 0 0 5.5400 -1.3000 0.0000 C 0 0 0 0 0 0 6.4900 -1.3000 0.0000 C 0 0 0 0 0 0 6.9600 -0.4800 0.0000 C 0 0 0 0 0 0 6.4900 0.3400 0.0000 C 0 0 0 0 0 0 5.5300 0.3300 0.0000 C 0 0 0 0 0 0 5.0600 1.1600 0.0000 C 0 0 0 0 0 0 5.0600 3.2200 0.0000 C 0 0 0 0 0 0 4.1900 3.2200 0.0000 C 0 0 0 0 0 0 6.9600 -2.1200 0.0000 C 0 0 0 0 0 0 6.4800 -2.9500 0.0000 C 0 0 1 0 0 0 6.1500 -3.5000 0.0000 H 0 0 0 0 0 0 5.5400 -2.9500 0.0000 C 0 0 0 0 0 0 5.0600 -2.1200 0.0000 C 0 0 0 0 0 0 6.9600 -3.7700 0.0000 O 0 0 0 0 0 0 4.8000 -1.3000 0.0000 C 0 0 0 0 0 0 3.3100 1.1600 0.0000 C 0 0 0 0 0 0 2.3900 2.9200 0.0000 C 0 0 0 0 0 0 1.2900 2.1200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 14 1 0 3 4 1 0 3 12 1 0 3 22 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 7 19 1 0 7 21 1 0 8 9 1 0 8 15 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 16 15 1 0 16 17 1 1 16 18 1 0 16 20 1 0 18 19 1 0 M END > (6914) R278920 > (6914) C21H36O2 > (6914) 320.515625 > (6914) > (6914) 87 > (6914) B > (6914) 6 > (6914) MyriaScreenII > (6914) http://myriascreen.com/ > (6914) C1C2C(C3(C(C1)C[C@@H](CC3)O)C)CCC1(C2CCC1C(C)O)C > (6914) (5R)-14-(hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadeca n-5-ol > (6914) 2 > (6914) 3 > (6914) 2 > (6914) -5.57932662963867 > (6914) 6.99455308914185 > (6914) 2 > (6914) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.8500 -0.4700 0.0000 C 0 0 0 0 0 0 1.7100 0.0300 0.0000 C 0 0 0 0 0 0 0.0600 -0.0100 0.0000 C 0 0 0 0 0 0 0.0600 -0.9300 0.0000 C 0 0 0 0 0 0 0.9300 -1.4200 0.0000 C 0 0 0 0 0 0 -0.8300 -0.5300 0.0000 C 0 0 0 0 0 0 -0.8300 -1.5400 0.0000 O 0 0 0 0 0 0 -1.7100 -0.0100 0.0000 C 0 0 0 0 0 0 -1.7100 1.0200 0.0000 C 0 0 0 0 0 0 -0.8300 1.5400 0.0000 N 0 0 0 0 0 0 0.0600 1.0200 0.0000 C 0 0 0 0 0 0 0.9300 1.5200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 3 6 1 0 3 11 1 0 4 5 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 M END > (6915) R279072 > (6915) C9H13NO2 > (6915) 167.207763671875 > (6915) > (6915) 87 > (6915) C > (6915) 6 > (6915) MyriaScreenII > (6915) http://myriascreen.com/ > (6915) C(C)C1(CC)C(=O)C=CNC1=O > (6915) 3,3-diethyl-1,3-dihydropyridine-2,4-dione > (6915) 3 > (6915) 4 > (6915) 2 > (6915) -3.17170763015747 > (6915) 1.70951926708221 > (6915) 2 > (6915) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.0800 0.7200 0.0000 N 0 0 0 0 0 0 -2.0800 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2500 -0.7200 0.0000 N 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.7200 0.0000 C 0 0 0 0 0 0 -1.2500 1.2000 0.0000 C 0 0 0 0 0 0 -1.2500 2.1700 0.0000 O 0 0 0 0 0 0 1.2500 0.7200 0.0000 N 0 0 0 0 0 0 1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.7200 0.0000 N 0 0 0 0 0 0 2.0800 -0.7200 0.0000 N 0 0 0 0 0 0 2.0800 -1.6900 0.0000 C 0 0 0 0 0 0 2.9200 -2.1700 0.0000 C 0 0 0 0 0 0 2.0800 1.2000 0.0000 C 0 0 0 0 0 0 2.9200 0.7200 0.0000 C 0 0 0 0 0 0 2.0800 2.1700 0.0000 C 0 0 0 0 0 0 -1.2500 -1.6900 0.0000 C 0 0 0 0 0 0 -2.9200 -0.7200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 17 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 14 16 1 0 M END > (6916) R279455 > (6916) C11H17N5O2 > (6916) 251.288482666016 > (6916) > (6916) 87 > (6916) D > (6916) 6 > (6916) MyriaScreenII > (6916) http://myriascreen.com/ > (6916) [nH]1c(n(c2c(c1=O)n(c(n2)NCC)C(C)C)C)=O > (6916) 8-(ethylamino)-3-methyl-7-(methylethyl)-1,3,7-trihydropurine-2,6-dione > (6916) 7 > (6916) 4 > (6916) 2 > (6916) -3.07947278022766 > (6916) 0.24440224468708 > (6916) 2 > (6916) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.9500 1.4600 0.0000 N 0 0 0 0 0 0 -2.9500 0.4900 0.0000 C 0 0 0 0 0 0 -2.1100 0.0000 0.0000 N 0 0 0 0 0 0 -1.2600 0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 1.4600 0.0000 C 0 0 0 0 0 0 -2.1100 1.9500 0.0000 C 0 0 0 0 0 0 -2.1100 2.9200 0.0000 O 0 0 0 0 0 0 0.4200 1.4600 0.0000 N 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 N 0 0 0 0 0 0 1.2600 0.0000 0.0000 N 0 0 0 0 0 0 1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 2.1100 -1.4600 0.0000 C 0 0 0 0 0 0 2.1100 -2.4300 0.0000 C 0 0 0 0 0 0 2.9500 -2.9200 0.0000 C 0 0 0 0 0 0 3.7900 -2.4300 0.0000 C 0 0 0 0 0 0 3.7900 -1.4600 0.0000 C 0 0 0 0 0 0 2.9500 -0.9700 0.0000 C 0 0 0 0 0 0 1.2600 1.9500 0.0000 C 0 0 0 0 0 0 2.1100 1.4600 0.0000 C 0 0 0 0 0 0 2.9500 1.9500 0.0000 N 0 0 0 0 0 0 2.1100 2.4300 0.0000 O 0 0 0 0 0 0 -2.1100 -0.9700 0.0000 C 0 0 0 0 0 0 -3.7900 0.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 23 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 19 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 20 21 1 0 20 22 2 0 M END > (6917) R279595 > (6917) C15H16N6O3 > (6917) 328.330688476563 > (6917) > (6917) 87 > (6917) E > (6917) 6 > (6917) MyriaScreenII > (6917) http://myriascreen.com/ > (6917) [nH]1c(n(c2c(c1=O)n(c(n2)NCc1ccccc1)CC(N)=O)C)=O > (6917) 2-{3-methyl-2,6-dioxo-8-[benzylamino]-1,3,7-trihydropurin-7-yl}acetamide > (6917) 9 > (6917) 4 > (6917) 3 > (6917) -2.91461157798767 > (6917) -0.865461647510529 > (6917) 3 > (6917) 4 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.9400 0.4800 0.0000 N 0 0 0 0 0 0 -2.9400 -0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9700 0.0000 N 0 0 0 0 0 0 -1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 1.9400 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 1.2600 -0.9700 0.0000 S 0 0 0 0 0 0 2.1000 -0.4800 0.0000 C 0 0 0 0 0 0 2.9400 -0.9600 0.0000 C 0 0 0 0 0 0 3.7700 -0.4700 0.0000 C 0 0 0 0 0 0 2.1000 -1.4500 0.0000 C 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 2.1000 0.4800 0.0000 C 0 0 0 0 0 0 2.9400 0.9700 0.0000 C 0 0 0 0 0 0 3.7800 0.4800 0.0000 C 0 0 0 0 0 0 2.9400 1.9400 0.0000 C 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 C 0 0 0 0 0 0 -3.7800 -0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 22 2 0 3 4 1 0 3 21 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 M END > (6918) R279773 > (6918) C15H24N4O2S > (6918) 324.447326660156 > (6918) > (6918) 87 > (6918) F > (6918) 6 > (6918) MyriaScreenII > (6918) http://myriascreen.com/ > (6918) [nH]1c(n(c2c(c1=O)n(c(n2)SC(CC)C)CCC(C)C)C)=O > (6918) 3-methyl-7-(3-methylbutyl)-8-(methylpropylthio)-1,3,7-trihydropurine-2,6-dione > (6918) 6 > (6918) 4 > (6918) 6 > (6918) -4.51290321350098 > (6918) 3.51007795333862 > (6918) 2 > (6918) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.3500 0.4800 0.0000 N 0 0 0 0 0 0 -3.3500 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5100 -0.9700 0.0000 N 0 0 0 0 0 0 -1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 0.4800 0.0000 C 0 0 0 0 0 0 -2.5100 0.9600 0.0000 C 0 0 0 0 0 0 -2.5100 1.9300 0.0000 O 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.9700 0.0000 N 0 0 0 0 0 0 0.8400 -0.9700 0.0000 S 0 0 0 0 0 0 1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 2.5100 -0.9700 0.0000 C 0 0 0 0 0 0 3.3500 -0.4800 0.0000 C 0 0 0 0 0 0 4.1900 -0.9700 0.0000 C 0 0 0 0 0 0 0.8400 0.9600 0.0000 C 0 0 0 0 0 0 1.6700 0.4800 0.0000 C 0 0 0 0 0 0 0.8400 1.9300 0.0000 C 0 0 0 0 0 0 -2.5100 -1.9300 0.0000 C 0 0 0 0 0 0 -4.1900 -0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 18 1 0 M END > (6919) R279919 > (6919) C13H20N4O2S > (6919) 296.3935546875 > (6919) > (6919) 87 > (6919) G > (6919) 6 > (6919) MyriaScreenII > (6919) http://myriascreen.com/ > (6919) [nH]1c(n(c2c(c1=O)n(c(n2)SCCCC)C(C)C)C)=O > (6919) 8-butylthio-3-methyl-7-(methylethyl)-1,3,7-trihydropurine-2,6-dione > (6919) 6 > (6919) 4 > (6919) 5 > (6919) -4.07276916503906 > (6919) 2.59151530265808 > (6919) 2 > (6919) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.9300 0.4800 0.0000 N 0 0 0 0 0 0 -2.9300 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 -0.9700 0.0000 N 0 0 0 0 0 0 -1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 0.9600 0.0000 C 0 0 0 0 0 0 -2.0900 1.9300 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 1.2500 -0.9700 0.0000 S 0 0 0 0 0 0 2.0900 -0.4800 0.0000 C 0 0 0 0 0 0 2.9300 -0.9700 0.0000 C 0 0 0 0 0 0 2.9300 -1.9300 0.0000 C 0 0 0 0 0 0 3.7700 -0.4800 0.0000 C 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 2.0900 0.4800 0.0000 C 0 0 0 0 0 0 1.2500 1.9300 0.0000 C 0 0 0 0 0 0 -2.0900 -1.9300 0.0000 C 0 0 0 0 0 0 -3.7700 -0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 16 17 1 0 16 18 1 0 M END > (6920) R280046 > (6920) C13H20N4O2S > (6920) 296.3935546875 > (6920) > (6920) 87 > (6920) H > (6920) 6 > (6920) MyriaScreenII > (6920) http://myriascreen.com/ > (6920) [nH]1c(n(c2c(c1=O)n(c(n2)SCC(C)C)C(C)C)C)=O > (6920) 3-methyl-7-(methylethyl)-8-(2-methylpropylthio)-1,3,7-trihydropurine-2,6-dione > (6920) 6 > (6920) 4 > (6920) 4 > (6920) -4.07268619537354 > (6920) 2.59143161773682 > (6920) 2 > (6920) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -0.7600 0.4300 0.0000 C 0 0 0 0 0 0 -1.7600 0.4300 0.0000 C 0 0 0 0 0 0 -2.2400 -0.4300 0.0000 O 0 0 0 0 0 0 -2.2400 1.3000 0.0000 O 0 0 0 0 0 0 -3.2400 1.3000 0.0000 C 0 0 0 0 0 0 -3.7600 2.1600 0.0000 C 0 0 0 0 0 0 -0.2400 1.3000 0.0000 O 0 0 0 0 0 0 -0.2400 -0.4300 0.0000 N 0 0 0 0 0 0 0.7600 -0.4300 0.0000 C 0 0 0 0 0 0 1.2400 -1.3000 0.0000 C 0 0 0 0 0 0 2.2400 -1.3000 0.0000 C 0 0 0 0 0 0 2.7600 -0.4300 0.0000 C 0 0 0 0 0 0 2.2400 0.4300 0.0000 C 0 0 0 0 0 0 1.2400 0.4300 0.0000 C 0 0 0 0 0 0 0.7600 1.3000 0.0000 Cl 0 0 0 0 0 0 3.7600 -0.4200 0.0000 Cl 0 0 0 0 0 0 2.7600 -2.1600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 17 1 0 12 13 1 0 12 16 1 0 13 14 2 0 14 15 1 0 M END > (6921) ST043333 > (6921) C10H8Cl3NO3 > (6921) 296.536560058594 > (6921) > (6921) 87 > (6921) A > (6921) 7 > (6921) MyriaScreenII > (6921) http://myriascreen.com/ > (6921) C(Nc1cc(Cl)c(cc1Cl)Cl)(C(=O)OCC)=O > (6921) ethyl [N-(2,4,5-trichlorophenyl)carbamoyl]formate > (6921) 4 > (6921) 4 > (6921) 3 > (6921) -3.77569937705994 > (6921) 2.80033254623413 > (6921) 3 > (6921) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -2.2300 0.4600 0.0000 C 0 0 0 0 0 0 -3.2400 0.4600 0.0000 C 0 0 0 0 0 0 -3.7400 1.3000 0.0000 O 0 0 0 0 0 0 -4.7500 1.3000 0.0000 C 0 0 0 0 0 0 -5.2400 2.1700 0.0000 C 0 0 0 0 0 0 -3.7400 -0.4300 0.0000 O 0 0 0 0 0 0 -1.7400 1.3000 0.0000 O 0 0 0 0 0 0 -1.7400 -0.4300 0.0000 N 0 0 0 0 0 0 -0.7400 -0.4300 0.0000 C 0 0 0 0 0 0 -0.2300 0.4500 0.0000 C 0 0 0 0 0 0 0.7400 0.4500 0.0000 C 0 0 0 0 0 0 1.2300 -0.4300 0.0000 C 0 0 0 0 0 0 2.2300 -0.4300 0.0000 C 0 0 0 0 0 0 2.7400 -1.3000 0.0000 O 0 0 0 0 0 0 3.7400 -1.3000 0.0000 C 0 0 0 0 0 0 4.2800 -2.1700 0.0000 C 0 0 0 0 0 0 5.2400 -2.1700 0.0000 C 0 0 0 0 0 0 2.7400 0.4500 0.0000 O 0 0 0 0 0 0 0.7400 -1.3000 0.0000 C 0 0 0 0 0 0 -0.2300 -1.3000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 1 0 8 9 1 0 9 10 2 0 9 20 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 19 1 0 13 14 1 0 13 18 2 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 2 0 M END > (6922) ST043336 > (6922) C14H17NO5 > (6922) 279.292724609375 > (6922) > (6922) 87 > (6922) B > (6922) 7 > (6922) MyriaScreenII > (6922) http://myriascreen.com/ > (6922) C(C(=O)OCC)(Nc1ccc(C(=O)OCCC)cc1)=O > (6922) ethyl {N-[4-(propoxycarbonyl)phenyl]carbamoyl}formate > (6922) 6 > (6922) 4 > (6922) 6 > (6922) -3.81699895858765 > (6922) 2.47580337524414 > (6922) 5 > (6922) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -0.4800 0.0100 0.0000 C 0 0 0 0 0 0 0.5200 0.0100 0.0000 C 0 0 0 0 0 0 1.0300 0.8800 0.0000 O 0 0 0 0 0 0 1.0100 -0.8500 0.0000 N 0 0 0 0 0 0 2.0200 -0.8700 0.0000 C 0 0 0 0 0 0 2.4800 -1.7200 0.0000 C 0 0 0 0 0 0 2.0200 -2.6000 0.0000 N 0 0 0 0 0 0 2.4700 -3.4700 0.0000 C 0 0 0 0 0 0 3.4700 -3.4700 0.0000 C 0 0 0 0 0 0 3.9900 -2.6000 0.0000 C 0 0 0 0 0 0 4.9900 -2.6000 0.0000 C 0 0 0 0 0 0 5.4700 -3.4700 0.0000 C 0 0 0 0 0 0 4.9900 -4.3400 0.0000 C 0 0 0 0 0 0 3.9900 -4.3400 0.0000 C 0 0 0 0 0 0 1.0100 -2.6000 0.0000 C 0 0 0 0 0 0 0.5200 -1.7200 0.0000 C 0 0 0 0 0 0 -0.9900 -0.8500 0.0000 O 0 0 0 0 0 0 -0.9700 0.8800 0.0000 N 0 0 0 0 0 0 -1.9800 0.8800 0.0000 C 0 0 0 0 0 0 -2.4700 1.7500 0.0000 C 0 0 0 0 0 0 -1.9600 2.6200 0.0000 N 0 0 0 0 0 0 -2.4600 3.4900 0.0000 C 0 0 0 0 0 0 -3.4600 3.4900 0.0000 C 0 0 0 0 0 0 -3.9500 2.6200 0.0000 C 0 0 0 0 0 0 -4.9500 2.6200 0.0000 C 0 0 0 0 0 0 -5.4700 3.4900 0.0000 C 0 0 0 0 0 0 -4.9500 4.3400 0.0000 C 0 0 0 0 0 0 -3.9500 4.3400 0.0000 C 0 0 0 0 0 0 -0.9600 2.6200 0.0000 C 0 0 0 0 0 0 -0.4700 1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 18 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 18 19 1 0 18 30 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 29 1 0 22 23 1 0 23 24 1 0 23 28 2 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 29 30 1 0 M END > (6923) ST043389 > (6923) C24H30N4O2 > (6923) 406.527954101563 > (6923) > (6923) 87 > (6923) C > (6923) 7 > (6923) MyriaScreenII > (6923) http://myriascreen.com/ > (6923) C(C(N1CCN(CC1)Cc1ccccc1)=O)(N1CCN(CC1)Cc1ccccc1)=O > (6923) 1,2-bis[4-benzylpiperazinyl]ethane-1,2-dione > (6923) 6 > (6923) 4 > (6923) 1 > (6923) -5.02454137802124 > (6923) 3.23950219154358 > (6923) 2 > (6923) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.6300 0.8700 0.0000 C 0 0 0 0 0 0 -1.4900 0.3600 0.0000 C 0 0 0 0 0 0 -1.4900 -0.6400 0.0000 C 0 0 0 0 0 0 -2.3600 -1.1500 0.0000 C 0 0 0 0 0 0 -3.2300 -0.6400 0.0000 C 0 0 0 0 0 0 -3.2300 0.3600 0.0000 C 0 0 0 0 0 0 -2.3600 0.8700 0.0000 C 0 0 0 0 0 0 -0.6300 -1.1500 0.0000 O 0 0 0 0 0 0 -0.6300 -2.1200 0.0000 C 0 0 0 0 0 0 0.2400 -2.6000 0.0000 C 0 0 0 0 0 0 -0.6300 1.8700 0.0000 O 0 0 0 0 0 0 0.2400 0.3600 0.0000 N 0 0 0 0 0 0 1.1600 0.8800 0.0000 C 0 0 0 0 0 0 2.0400 0.2900 0.0000 C 0 0 0 0 0 0 3.0100 0.6400 0.0000 C 0 0 0 0 0 0 3.2300 1.5100 0.0000 C 0 0 0 0 0 0 2.6900 2.3900 0.0000 C 0 0 0 0 0 0 1.8800 2.6000 0.0000 C 0 0 0 0 0 0 1.0800 1.9300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 12 13 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (6924) ST043395 > (6924) C16H23NO2 > (6924) 261.364166259766 > (6924) > (6924) 87 > (6924) D > (6924) 7 > (6924) MyriaScreenII > (6924) http://myriascreen.com/ > (6924) C(c1c(OCC)cccc1)(NC1CCCCCC1)=O > (6924) N-cycloheptyl(2-ethoxyphenyl)carboxamide > (6924) 3 > (6924) 4 > (6924) 4 > (6924) -4.67366027832031 > (6924) 5.00345277786255 > (6924) 2 > (6924) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.5000 1.3100 0.0000 C 0 0 0 0 0 0 -3.0000 0.4500 0.0000 C 0 0 0 0 0 0 -1.9900 0.4500 0.0000 C 0 0 0 0 0 0 -1.5100 1.3100 0.0000 C 0 0 0 0 0 0 -0.4800 1.3100 0.0000 C 0 0 0 0 0 0 0.0000 0.4400 0.0000 S 0 0 0 0 0 0 0.8500 0.9500 0.0000 O 0 0 0 0 0 0 -0.8800 -0.0800 0.0000 O 0 0 0 0 0 0 0.4800 -0.4400 0.0000 N 0 0 0 0 0 0 1.5100 -0.4400 0.0000 C 0 0 0 0 0 0 1.9900 -1.2900 0.0000 C 0 0 0 0 0 0 2.9800 -1.2900 0.0000 C 0 0 0 0 0 0 3.5000 -0.4400 0.0000 C 0 0 0 0 0 0 2.9700 0.4400 0.0000 C 0 0 0 0 0 0 1.9900 0.4400 0.0000 C 0 0 0 0 0 0 3.4700 1.3000 0.0000 C 0 0 0 0 0 0 1.5100 -2.1600 0.0000 O 0 0 0 0 0 0 0.4800 -2.1600 0.0000 C 0 0 0 0 0 0 -1.9900 2.1600 0.0000 C 0 0 0 0 0 0 -3.0000 2.1600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 17 18 1 0 19 20 1 0 M END > (6925) ST043396 > (6925) C15H17NO3S > (6925) 291.370910644531 > (6925) > (6925) 87 > (6925) E > (6925) 7 > (6925) MyriaScreenII > (6925) http://myriascreen.com/ > (6925) c1ccc(CS(Nc2c(ccc(c2)C)OC)(=O)=O)cc1 > (6925) (2-methoxy-5-methylphenyl)[benzylsulfonyl]amine > (6925) 4 > (6925) 4 > (6925) 2 > (6925) -4.48793172836304 > (6925) 4.08155536651611 > (6925) 3 > (6925) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.7900 0.5200 0.0000 C 0 0 0 0 0 0 -3.2600 -0.3500 0.0000 C 0 0 0 0 0 0 -4.2600 -0.3500 0.0000 O 0 0 0 0 0 0 -2.7800 -1.2200 0.0000 N 0 0 0 0 0 0 -1.7700 -1.2200 0.0000 C 0 0 0 0 0 0 -1.2500 -0.3500 0.0000 C 0 0 0 0 0 0 -0.2500 -0.3500 0.0000 C 0 0 0 0 0 0 0.2300 -1.2200 0.0000 C 0 0 0 0 0 0 -0.2500 -2.0900 0.0000 C 0 0 0 0 0 0 -1.2500 -2.0900 0.0000 C 0 0 0 0 0 0 1.2200 -1.2200 0.0000 S 0 0 0 0 0 0 1.2200 -0.2100 0.0000 O 0 0 0 0 0 0 1.2200 -2.2200 0.0000 O 0 0 0 0 0 0 2.2400 -1.2200 0.0000 N 0 0 0 0 0 0 2.7600 -0.3500 0.0000 C 0 0 0 0 0 0 3.7700 -0.3500 0.0000 C 0 0 0 0 0 0 4.2600 0.5200 0.0000 C 0 0 0 0 0 0 3.7700 1.3500 0.0000 C 0 0 0 0 0 0 2.7600 1.3600 0.0000 C 0 0 0 0 0 0 2.2500 0.5200 0.0000 N 0 0 0 0 0 0 4.2600 2.2200 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 M END > (6926) ST043411 > (6926) C13H12ClN3O3S > (6926) 325.775390625 > (6926) > (6926) 87 > (6926) F > (6926) 7 > (6926) MyriaScreenII > (6926) http://myriascreen.com/ > (6926) CC(Nc1ccc(S(Nc2ncc(cc2)Cl)(=O)=O)cc1)=O > (6926) N-(4-{[(5-chloro-2-pyridyl)amino]sulfonyl}phenyl)acetamide > (6926) 6 > (6926) 4 > (6926) 0 > (6926) -3.65161275863647 > (6926) 1.38976216316223 > (6926) 3 > (6926) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 4.0600 2.0200 0.0000 C 0 0 0 0 0 0 3.1900 2.5300 0.0000 C 0 0 0 0 0 0 2.3200 2.0200 0.0000 C 0 0 0 0 0 0 2.3200 1.0200 0.0000 C 0 0 0 0 0 0 3.1900 0.5100 0.0000 C 0 0 0 0 0 0 4.0600 1.0200 0.0000 C 0 0 0 0 0 0 1.2800 0.4500 0.0000 S 0 0 0 0 0 0 1.9300 -0.0900 0.0000 O 0 0 0 0 0 0 1.3500 1.3800 0.0000 O 0 0 0 0 0 0 0.2900 0.4500 0.0000 N 0 0 0 0 0 0 -0.5800 -0.0600 0.0000 C 0 0 0 0 0 0 -0.5800 -1.0300 0.0000 C 0 0 0 0 0 0 -1.4500 -1.5300 0.0000 C 0 0 0 0 0 0 -2.3200 -1.0600 0.0000 C 0 0 0 0 0 0 -3.1900 -1.5600 0.0000 C 0 0 0 0 0 0 -4.0600 -2.0700 0.0000 N 0 0 0 0 0 0 -2.3200 -0.0600 0.0000 C 0 0 0 0 0 0 -1.4700 0.4500 0.0000 C 0 0 0 0 0 0 -1.4500 -2.5300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 11 12 2 0 11 18 1 0 12 13 1 0 13 14 2 0 13 19 1 0 14 15 1 0 14 17 1 0 15 16 3 0 17 18 2 0 M END > (6927) ST043435 > (6927) C13H9ClN2O2S > (6927) 292.745452880859 > (6927) > (6927) 87 > (6927) G > (6927) 7 > (6927) MyriaScreenII > (6927) http://myriascreen.com/ > (6927) c1ccc(S(Nc2cc(Cl)c(cc2)C#N)(=O)=O)cc1 > (6927) 2-chloro-4-[(phenylsulfonyl)amino]benzenecarbonitrile > (6927) 4 > (6927) 4 > (6927) 0 > (6927) -4.08864307403564 > (6927) 3.11041927337646 > (6927) 2 > (6927) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 4.4700 0.0300 0.0000 C 0 0 0 0 0 0 4.4700 -1.0100 0.0000 C 0 0 0 0 0 0 3.5700 -1.5100 0.0000 C 0 0 0 0 0 0 2.6800 -1.0100 0.0000 C 0 0 0 0 0 0 1.8000 -1.6500 0.0000 C 0 0 0 0 0 0 0.8700 -1.0900 0.0000 S 0 0 0 0 0 0 0.9900 -1.9300 0.0000 O 0 0 0 0 0 0 1.2900 -0.4300 0.0000 O 0 0 0 0 0 0 -0.1300 -1.0900 0.0000 N 0 0 0 0 0 0 -0.9900 -0.5500 0.0000 C 0 0 0 0 0 0 -0.9900 0.4300 0.0000 C 0 0 0 0 0 0 -1.8400 0.9400 0.0000 C 0 0 0 0 0 0 -2.7300 0.4300 0.0000 C 0 0 0 0 0 0 -2.7100 -0.5500 0.0000 C 0 0 0 0 0 0 -1.8400 -1.0600 0.0000 C 0 0 0 0 0 0 -3.6200 0.9100 0.0000 C 0 0 0 0 0 0 -3.6400 1.9300 0.0000 C 0 0 0 0 0 0 -4.4700 0.4000 0.0000 C 0 0 0 0 0 0 2.6800 0.0300 0.0000 C 0 0 0 0 0 0 3.5700 0.5500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 20 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 19 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 16 18 1 0 19 20 2 0 M END > (6928) ST043506 > (6928) C16H19NO2S > (6928) 289.398406982422 > (6928) > (6928) 87 > (6928) H > (6928) 7 > (6928) MyriaScreenII > (6928) http://myriascreen.com/ > (6928) c1ccc(CS(Nc2ccc(cc2)C(C)C)(=O)=O)cc1 > (6928) [4-(methylethyl)phenyl][benzylsulfonyl]amine > (6928) 3 > (6928) 4 > (6928) 1 > (6928) -4.91754531860352 > (6928) 5.33930683135986 > (6928) 2 > (6928) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 1.4100 -0.5100 0.0000 C 0 0 0 0 0 0 1.7500 0.4100 0.0000 O 0 0 0 0 0 0 0.4100 -0.5100 0.0000 N 0 0 0 0 0 0 -0.4600 0.0300 0.0000 C 0 0 0 0 0 0 -0.4600 1.0200 0.0000 C 0 0 0 0 0 0 -1.3000 1.5300 0.0000 C 0 0 0 0 0 0 -2.1900 1.0200 0.0000 C 0 0 0 0 0 0 -2.1700 0.0300 0.0000 C 0 0 0 0 0 0 -1.3000 -0.4800 0.0000 C 0 0 0 0 0 0 -3.0800 1.4900 0.0000 C 0 0 0 0 0 0 -3.1000 2.5100 0.0000 C 0 0 0 0 0 0 -3.9300 0.9900 0.0000 C 0 0 0 0 0 0 2.1600 -1.0000 0.0000 N 0 0 0 0 0 0 2.1600 -2.0100 0.0000 C 0 0 0 0 0 0 3.0400 -2.5100 0.0000 C 0 0 0 0 0 0 3.9300 -2.0100 0.0000 O 0 0 0 0 0 0 3.9300 -1.0000 0.0000 C 0 0 0 0 0 0 3.0400 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 13 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 10 12 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (6929) ST043508 > (6929) C14H20N2O2 > (6929) 248.325073242188 > (6929) > (6929) 87 > (6929) A > (6929) 8 > (6929) MyriaScreenII > (6929) http://myriascreen.com/ > (6929) C(N1CCOCC1)(Nc1ccc(cc1)C(C)C)=O > (6929) N-[4-(methylethyl)phenyl]morpholin-4-ylcarboxamide > (6929) 4 > (6929) 4 > (6929) 0 > (6929) -4.22709512710571 > (6929) 3.71292734146118 > (6929) 2 > (6929) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 4.7700 0.2300 0.0000 C 0 0 0 0 0 0 3.9000 -0.2700 0.0000 C 0 0 0 0 0 0 3.0300 0.2300 0.0000 C 0 0 0 0 0 0 2.1700 -0.2700 0.0000 C 0 0 0 0 0 0 1.3000 0.2300 0.0000 C 0 0 0 0 0 0 1.8800 1.0900 0.0000 O 0 0 0 0 0 0 0.3100 0.2300 0.0000 N 0 0 0 0 0 0 -0.2400 -0.5800 0.0000 C 0 0 0 0 0 0 -1.2700 -0.5600 0.0000 C 0 0 0 0 0 0 -1.7200 0.3300 0.0000 N 0 0 0 0 0 0 -2.7200 0.3400 0.0000 C 0 0 0 0 0 0 -3.2400 -0.4600 0.0000 C 0 0 0 0 0 0 -4.2500 -0.4600 0.0000 C 0 0 0 0 0 0 -4.7100 0.4200 0.0000 C 0 0 0 0 0 0 -4.1900 1.2800 0.0000 C 0 0 0 0 0 0 -3.1700 1.2400 0.0000 C 0 0 0 0 0 0 -4.7700 -1.2800 0.0000 Cl 0 0 0 0 0 0 -1.2100 1.1700 0.0000 C 0 0 0 0 0 0 -0.1800 1.1300 0.0000 C 0 0 0 0 0 0 2.2000 -1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 20 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 19 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 18 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 18 19 1 0 M END > (6930) ST043592 > (6930) C16H23ClN2O > (6930) 294.824188232422 > (6930) > (6930) 87 > (6930) B > (6930) 8 > (6930) MyriaScreenII > (6930) http://myriascreen.com/ > (6930) CCCC(C(N1CCN(CC1)c1cc(Cl)ccc1)=O)C > (6930) 1-[4-(3-chlorophenyl)piperazinyl]-2-methylpentan-1-one > (6930) 3 > (6930) 4 > (6930) 3 > (6930) -5.18588781356812 > (6930) 5.94258737564087 > (6930) 1 > (6930) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -4.2800 2.3400 0.0000 C 0 0 0 0 0 0 -4.2800 1.3400 0.0000 C 0 0 0 0 0 0 -3.4100 0.8300 0.0000 C 0 0 0 0 0 0 -2.5500 1.3400 0.0000 C 0 0 0 0 0 0 -1.6800 0.8300 0.0000 C 0 0 0 0 0 0 -1.5000 -0.2600 0.0000 N 0 0 0 0 0 0 -0.5000 -0.2600 0.0000 C 0 0 0 0 0 0 0.0200 -1.1200 0.0000 C 0 0 0 0 0 0 -0.4700 -1.9900 0.0000 N 0 0 0 0 0 0 -0.0500 -2.8600 0.0000 C 0 0 0 0 0 0 -0.7400 -3.5700 0.0000 C 0 0 0 0 0 0 -1.6300 -3.1100 0.0000 C 0 0 0 0 0 0 -1.4800 -2.1100 0.0000 C 0 0 0 0 0 0 -2.1400 -1.3800 0.0000 O 0 0 0 0 0 0 -2.4900 -3.6400 0.0000 C 0 0 0 0 0 0 -2.4400 -4.6400 0.0000 C 0 0 0 0 0 0 -1.5800 -5.0900 0.0000 C 0 0 0 0 0 0 -0.7200 -4.5700 0.0000 C 0 0 0 0 0 0 0.9800 -3.0100 0.0000 O 0 0 0 0 0 0 0.0700 0.5200 0.0000 O 0 0 0 0 0 0 -2.5500 -0.6700 0.0000 C 0 0 0 0 0 0 -2.5500 -1.6700 0.0000 C 0 0 0 0 0 0 -3.2600 -0.4100 0.0000 C 0 0 0 0 0 0 -2.5500 2.3400 0.0000 C 0 0 0 0 0 0 -3.4100 2.8500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 25 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 24 2 0 5 6 1 0 6 7 1 0 6 21 1 0 7 8 1 0 7 20 2 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 10 19 2 0 11 12 1 0 11 18 2 0 12 13 1 0 12 15 2 0 13 14 2 0 15 16 1 0 16 17 2 0 17 18 1 0 21 22 1 0 21 23 1 0 24 25 1 0 M END > (6931) ST043603 > (6931) C20H20N2O3 > (6931) 336.390472412109 > (6931) > (6931) 87 > (6931) C > (6931) 8 > (6931) MyriaScreenII > (6931) http://myriascreen.com/ > (6931) c1ccc(CN(C(CN2C(c3ccccc3C2=O)=O)=O)C(C)C)cc1 > (6931) 2-(1,3-dioxobenzo[c]azolidin-2-yl)-N-(methylethyl)-N-benzylacetamide > (6931) 5 > (6931) 4 > (6931) 3 > (6931) -4.21994209289551 > (6931) 1.86322450637817 > (6931) 3 > (6931) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -4.8500 2.7000 0.0000 C 0 0 0 0 0 0 -3.7900 2.6300 0.0000 C 0 0 0 0 0 0 -3.3700 1.7500 0.0000 C 0 0 0 0 0 0 -3.8900 0.9400 0.0000 C 0 0 0 0 0 0 -3.4000 0.0400 0.0000 C 0 0 0 0 0 0 -2.4200 -0.0100 0.0000 C 0 0 0 0 0 0 -1.9600 -0.9000 0.0000 C 0 0 0 0 0 0 -0.9500 -0.9300 0.0000 C 0 0 0 0 0 0 -0.4000 -0.1100 0.0000 N 0 0 0 0 0 0 0.5900 -0.1100 0.0000 C 0 0 0 0 0 0 1.1200 -0.9900 0.0000 C 0 0 0 0 0 0 2.1100 -0.9500 0.0000 N 0 0 0 0 0 0 2.6900 -1.7300 0.0000 C 0 0 0 0 0 0 3.6400 -1.4400 0.0000 C 0 0 0 0 0 0 3.6400 -0.4400 0.0000 C 0 0 0 0 0 0 2.6900 -0.1100 0.0000 C 0 0 0 0 0 0 2.3500 0.8200 0.0000 O 0 0 0 0 0 0 4.5100 0.0800 0.0000 C 0 0 0 0 0 0 5.3800 -0.4400 0.0000 C 0 0 0 0 0 0 5.3800 -1.4100 0.0000 C 0 0 0 0 0 0 4.5100 -1.9200 0.0000 C 0 0 0 0 0 0 2.3500 -2.7000 0.0000 O 0 0 0 0 0 0 1.1700 0.6700 0.0000 O 0 0 0 0 0 0 -0.8500 0.7700 0.0000 C 0 0 0 0 0 0 -1.8600 0.8100 0.0000 C 0 0 0 0 0 0 -4.9100 0.9900 0.0000 C 0 0 0 0 0 0 -5.3800 1.8500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 27 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 26 2 0 5 6 1 0 6 7 1 0 6 25 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 24 1 0 10 11 1 0 10 23 2 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 13 22 2 0 14 15 1 0 14 21 2 0 15 16 1 0 15 18 2 0 16 17 2 0 18 19 1 0 19 20 2 0 20 21 1 0 24 25 1 0 26 27 1 0 M END > (6932) ST043628 > (6932) C22H22N2O3 > (6932) 362.428375244141 > (6932) > (6932) 87 > (6932) D > (6932) 8 > (6932) MyriaScreenII > (6932) http://myriascreen.com/ > (6932) c1ccc(CC2CCN(C(CN3C(c4ccccc4C3=O)=O)=O)CC2)cc1 > (6932) 2-{2-oxo-2-[4-benzylpiperidyl]ethyl}benzo[c]azolidine-1,3-dione > (6932) 5 > (6932) 4 > (6932) 2 > (6932) -4.61741495132446 > (6932) 2.75853419303894 > (6932) 3 > (6932) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -3.9900 0.2100 0.0000 C 0 0 0 0 0 0 -3.9900 -0.7900 0.0000 C 0 0 0 0 0 0 -3.1200 -1.2800 0.0000 C 0 0 0 0 0 0 -2.2600 -0.7900 0.0000 N 0 0 0 0 0 0 -2.2600 0.2100 0.0000 C 0 0 0 0 0 0 -3.1200 0.7100 0.0000 N 0 0 0 0 0 0 -1.3700 0.7400 0.0000 N 0 0 0 0 0 0 -0.3800 0.7400 0.0000 C 0 0 0 0 0 0 0.4600 1.2500 0.0000 C 0 0 0 0 0 0 1.3800 0.7700 0.0000 C 0 0 0 0 0 0 2.2500 1.2800 0.0000 C 0 0 0 0 0 0 3.1200 0.7700 0.0000 C 0 0 0 0 0 0 3.1200 -0.2100 0.0000 C 0 0 0 0 0 0 2.2500 -0.7000 0.0000 C 0 0 0 0 0 0 1.3800 -0.2100 0.0000 C 0 0 0 0 0 0 3.9900 -0.7300 0.0000 Cl 0 0 0 0 0 0 -0.1700 -0.2200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (6933) ST043637 > (6933) C12H10ClN3O > (6933) 247.683715820313 > (6933) > (6933) 87 > (6933) E > (6933) 8 > (6933) MyriaScreenII > (6933) http://myriascreen.com/ > (6933) c1ccnc(NC(=O)Cc2ccc(cc2)Cl)n1 > (6933) 2-(4-chlorophenyl)-N-pyrimidin-2-ylacetamide > (6933) 4 > (6933) 4 > (6933) 1 > (6933) -3.54249715805054 > (6933) 1.76846563816071 > (6933) 1 > (6933) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -0.4500 0.0000 0.0000 C 0 0 0 0 0 0 0.3900 0.5100 0.0000 C 0 0 0 0 0 0 0.3900 1.5400 0.0000 C 0 0 0 0 0 0 -0.4800 2.0000 0.0000 C 0 0 0 0 0 0 -0.4900 2.9900 0.0000 C 0 0 0 0 0 0 0.3400 3.5400 0.0000 C 0 0 0 0 0 0 1.2100 3.0900 0.0000 C 0 0 0 0 0 0 1.2600 2.0700 0.0000 C 0 0 0 0 0 0 0.2900 4.5500 0.0000 Cl 0 0 0 0 0 0 -0.2400 -0.9700 0.0000 O 0 0 0 0 0 0 -1.4400 0.0000 0.0000 N 0 0 0 0 0 0 -2.3500 -0.7200 0.0000 C 0 0 0 0 0 0 -2.9900 -0.3000 0.0000 C 0 0 0 0 0 0 -3.9200 -0.9200 0.0000 C 0 0 0 0 0 0 -2.0700 0.9800 0.0000 C 0 0 0 0 0 0 -2.9100 0.8200 0.0000 C 0 0 0 0 0 0 -3.6100 1.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 2 0 M END > (6934) ST043645 > (6934) C14H16ClNO > (6934) 249.739883422852 > (6934) > (6934) 87 > (6934) F > (6934) 8 > (6934) MyriaScreenII > (6934) http://myriascreen.com/ > (6934) C(N(CC=C)CC=C)(Cc1ccc(cc1)Cl)=O > (6934) 2-(4-chlorophenyl)-N,N-diprop-2-enylacetamide > (6934) 2 > (6934) 4 > (6934) 5 > (6934) -4.3522686958313 > (6934) 3.89711713790894 > (6934) 1 > (6934) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -4.4300 -0.5100 0.0000 C 0 0 0 0 0 0 -3.5800 -0.0100 0.0000 C 0 0 0 0 0 0 -2.6900 -0.5100 0.0000 N 0 0 0 0 0 0 -2.7100 -1.5100 0.0000 C 0 0 0 0 0 0 -3.5800 -2.0100 0.0000 C 0 0 0 0 0 0 -4.4300 -1.5100 0.0000 O 0 0 0 0 0 0 -1.8000 -0.0400 0.0000 C 0 0 0 0 0 0 -1.7800 1.0000 0.0000 C 0 0 0 0 0 0 -0.9300 1.5000 0.0000 N 0 0 0 0 0 0 0.0700 1.5000 0.0000 C 0 0 0 0 0 0 0.9300 2.0100 0.0000 C 0 0 0 0 0 0 1.8200 1.5000 0.0000 C 0 0 0 0 0 0 1.8200 0.4700 0.0000 C 0 0 0 0 0 0 2.6900 -0.0100 0.0000 C 0 0 0 0 0 0 3.5600 0.4700 0.0000 C 0 0 0 0 0 0 3.5600 1.5000 0.0000 C 0 0 0 0 0 0 2.6900 1.9700 0.0000 C 0 0 0 0 0 0 4.4300 -0.0400 0.0000 Br 0 0 0 0 0 0 0.2600 0.5800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 19 2 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 M END > (6935) ST043681 > (6935) C14H19BrN2O2 > (6935) 327.221130371094 > (6935) > (6935) 87 > (6935) G > (6935) 8 > (6935) MyriaScreenII > (6935) http://myriascreen.com/ > (6935) C1OCCN(CCNC(=O)Cc2ccc(cc2)Br)C1 > (6935) 2-(4-bromophenyl)-N-(2-morpholin-4-ylethyl)acetamide > (6935) 4 > (6935) 4 > (6935) 3 > (6935) -3.89278173446655 > (6935) 2.18822050094604 > (6935) 2 > (6935) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.0200 0.7400 0.0000 C 0 0 0 0 0 0 0.9100 0.2700 0.0000 C 0 0 0 0 0 0 1.7900 0.7400 0.0000 C 0 0 0 0 0 0 2.6700 0.2700 0.0000 C 0 0 0 0 0 0 2.6700 -0.7400 0.0000 C 0 0 0 0 0 0 1.7900 -1.2500 0.0000 C 0 0 0 0 0 0 0.9100 -0.7400 0.0000 C 0 0 0 0 0 0 3.5500 -1.2500 0.0000 S 0 0 0 0 0 0 3.5500 -2.2700 0.0000 C 0 0 0 0 0 0 1.7900 1.7600 0.0000 O 0 0 0 0 0 0 2.6700 2.2700 0.0000 C 0 0 0 0 0 0 0.2800 1.5800 0.0000 O 0 0 0 0 0 0 -0.9700 0.7400 0.0000 N 0 0 0 0 0 0 -1.8300 0.2400 0.0000 C 0 0 0 0 0 0 -2.7300 0.6500 0.0000 C 0 0 0 0 0 0 -3.5500 0.0800 0.0000 C 0 0 0 0 0 0 -3.4700 -0.9200 0.0000 C 0 0 0 0 0 0 -2.5500 -1.3300 0.0000 C 0 0 0 0 0 0 -1.7500 -0.7600 0.0000 C 0 0 0 0 0 0 -1.1900 1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 10 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 10 11 1 0 13 14 1 0 13 20 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (6936) ST043702 > (6936) C16H17NO2S > (6936) 287.382507324219 > (6936) > (6936) 87 > (6936) H > (6936) 8 > (6936) MyriaScreenII > (6936) http://myriascreen.com/ > (6936) C(c1c(cc(cc1)SC)OC)(N(c1ccccc1)C)=O > (6936) (2-methoxy-4-methylthiophenyl)-N-methyl-N-benzamide > (6936) 3 > (6936) 4 > (6936) 3 > (6936) -4.64613580703735 > (6936) 4.2575249671936 > (6936) 2 > (6936) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.5800 1.8700 0.0000 C 0 0 0 0 0 0 -2.6000 1.9500 0.0000 C 0 0 0 0 0 0 -2.0000 1.1100 0.0000 C 0 0 0 0 0 0 -2.4000 0.2500 0.0000 C 0 0 0 0 0 0 -1.8200 -0.5600 0.0000 C 0 0 0 0 0 0 -0.8600 -0.4400 0.0000 N 0 0 0 0 0 0 -0.4500 0.4400 0.0000 C 0 0 0 0 0 0 0.5700 0.5300 0.0000 C 0 0 0 0 0 0 1.1500 -0.2500 0.0000 N 0 0 0 0 0 0 2.1400 -0.2500 0.0000 C 0 0 0 0 0 0 2.9200 -0.9700 0.0000 C 0 0 0 0 0 0 3.8600 -0.6600 0.0000 C 0 0 0 0 0 0 4.0000 0.2200 0.0000 C 0 0 0 0 0 0 2.7200 -1.9500 0.0000 C 0 0 0 0 0 0 2.5100 0.7300 0.0000 O 0 0 0 0 0 0 0.7500 -1.2200 0.0000 C 0 0 0 0 0 0 -0.2500 -1.2900 0.0000 C 0 0 0 0 0 0 -3.4200 0.1400 0.0000 C 0 0 0 0 0 0 -4.0000 0.9500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 19 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 18 2 0 5 6 1 0 6 7 1 0 6 17 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 2 0 11 12 1 0 11 14 1 0 12 13 1 0 16 17 1 0 18 19 1 0 M END > (6937) ST043710 > (6937) C16H24N2O > (6937) 260.379425048828 > (6937) > (6937) 87 > (6937) A > (6937) 9 > (6937) MyriaScreenII > (6937) http://myriascreen.com/ > (6937) c1ccc(CN2CCN(C(=O)C(CC)C)CC2)cc1 > (6937) 2-methyl-1-[4-benzylpiperazinyl]butan-1-one > (6937) 3 > (6937) 4 > (6937) 2 > (6937) -4.64435863494873 > (6937) 4.39936780929565 > (6937) 1 > (6937) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.0800 0.5000 0.0000 C 0 0 0 0 0 0 0.9400 1.0100 0.0000 C 0 0 0 0 0 0 1.8300 0.5000 0.0000 C 0 0 0 0 0 0 1.8300 -0.5100 0.0000 C 0 0 0 0 0 0 2.7100 -1.0000 0.0000 C 0 0 0 0 0 0 3.5700 -0.5100 0.0000 C 0 0 0 0 0 0 3.5700 0.5000 0.0000 C 0 0 0 0 0 0 2.7100 0.9800 0.0000 C 0 0 0 0 0 0 4.4400 -1.0300 0.0000 Br 0 0 0 0 0 0 0.2700 -0.4000 0.0000 O 0 0 0 0 0 0 -0.9200 0.5000 0.0000 N 0 0 0 0 0 0 -1.8200 1.0100 0.0000 C 0 0 0 0 0 0 -2.6700 0.5100 0.0000 C 0 0 0 0 0 0 -3.5200 1.0300 0.0000 C 0 0 0 0 0 0 -4.4300 0.5300 0.0000 C 0 0 0 0 0 0 -4.4400 -0.4400 0.0000 C 0 0 0 0 0 0 -3.5700 -0.9500 0.0000 N 0 0 0 0 0 0 -2.7100 -0.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (6938) ST043714 > (6938) C14H13BrN2O > (6938) 305.174102783203 > (6938) > (6938) 87 > (6938) B > (6938) 9 > (6938) MyriaScreenII > (6938) http://myriascreen.com/ > (6938) C(NCc1cnccc1)(=O)Cc1ccc(cc1)Br > (6938) 2-(4-bromophenyl)-N-(3-pyridylmethyl)acetamide > (6938) 3 > (6938) 4 > (6938) 3 > (6938) -4.00804281234741 > (6938) 2.89640474319458 > (6938) 1 > (6938) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 4.0200 0.7100 0.0000 C 0 0 0 0 0 0 3.5400 -0.0900 0.0000 C 0 0 0 0 0 0 2.6100 -0.0900 0.0000 C 0 0 0 0 0 0 2.1300 0.7100 0.0000 C 0 0 0 0 0 0 2.6100 1.5100 0.0000 C 0 0 0 0 0 0 3.5400 1.5100 0.0000 C 0 0 0 0 0 0 1.1400 0.1700 0.0000 O 0 0 0 0 0 0 0.4100 0.9800 0.0000 C 0 0 0 0 0 0 -0.6400 0.3200 0.0000 C 0 0 0 0 0 0 -0.1100 -0.4100 0.0000 O 0 0 0 0 0 0 -1.6400 0.3200 0.0000 N 0 0 0 0 0 0 -2.2700 1.1100 0.0000 C 0 0 0 0 0 0 -1.9300 2.0500 0.0000 C 0 0 0 0 0 0 -2.5600 2.8300 0.0000 C 0 0 0 0 0 0 -3.5900 2.6700 0.0000 C 0 0 0 0 0 0 -3.9100 1.7000 0.0000 C 0 0 0 0 0 0 -3.2500 0.9300 0.0000 N 0 0 0 0 0 0 -2.5900 0.0500 0.0000 C 0 0 0 0 0 0 -2.8100 -0.9000 0.0000 C 0 0 0 0 0 0 -3.7700 -1.1800 0.0000 C 0 0 0 0 0 0 -4.0200 -2.1400 0.0000 C 0 0 0 0 0 0 -3.3000 -2.8300 0.0000 C 0 0 0 0 0 0 -2.3300 -2.5500 0.0000 C 0 0 0 0 0 0 -2.1000 -1.5900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 18 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (6939) ST043738 > (6939) C20H18N2O2 > (6939) 318.375213623047 > (6939) > (6939) 87 > (6939) C > (6939) 9 > (6939) MyriaScreenII > (6939) http://myriascreen.com/ > (6939) c1ccc(OCC(N(c2ncccc2)Cc2ccccc2)=O)cc1 > (6939) N-benzyl-2-phenoxy-N-(2-pyridyl)acetamide > (6939) 4 > (6939) 4 > (6939) 3 > (6939) -4.68771457672119 > (6939) 3.66404509544373 > (6939) 2 > (6939) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 0.5900 1.0000 0.0000 C 0 0 0 0 0 0 1.5500 0.4400 0.0000 C 0 0 0 0 0 0 2.1900 -0.3400 0.0000 C 0 0 0 0 0 0 3.0100 0.0100 0.0000 C 0 0 0 0 0 0 1.1700 -0.5100 0.0000 C 0 0 0 0 0 0 2.0700 1.0800 0.0000 C 0 0 0 0 0 0 1.0400 2.0300 0.0000 O 0 0 0 0 0 0 -0.4100 1.0000 0.0000 N 0 0 0 0 0 0 -1.2900 0.4800 0.0000 C 0 0 0 0 0 0 -1.2700 -0.5300 0.0000 C 0 0 0 0 0 0 -2.1300 -1.0200 0.0000 C 0 0 0 0 0 0 -2.1300 -2.0300 0.0000 C 0 0 0 0 0 0 -3.0100 -0.5300 0.0000 C 0 0 0 0 0 0 -3.0100 0.4400 0.0000 C 0 0 0 0 0 0 -2.1500 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 1 0 2 5 1 0 2 6 1 0 3 4 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 M END > (6940) ST043742 > (6940) C13H19NO > (6940) 205.300003051758 > (6940) > (6940) 87 > (6940) D > (6940) 9 > (6940) MyriaScreenII > (6940) http://myriascreen.com/ > (6940) C(Nc1cc(C)ccc1)(C(CC)(C)C)=O > (6940) 2,2-dimethyl-N-(3-methylphenyl)butanamide > (6940) 2 > (6940) 4 > (6940) 2 > (6940) -4.4066047668457 > (6940) 5.0111665725708 > (6940) 1 > (6940) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 1.0100 0.4900 0.0000 C 0 0 0 0 0 0 1.9800 -0.0600 0.0000 C 0 0 0 0 0 0 2.6200 -0.8400 0.0000 C 0 0 0 0 0 0 3.4400 -0.4900 0.0000 C 0 0 0 0 0 0 1.5900 -1.0100 0.0000 C 0 0 0 0 0 0 2.5000 0.5700 0.0000 C 0 0 0 0 0 0 1.4700 1.5300 0.0000 O 0 0 0 0 0 0 0.0200 0.4900 0.0000 N 0 0 0 0 0 0 -0.8500 -0.0400 0.0000 C 0 0 0 0 0 0 -1.7100 0.4600 0.0000 C 0 0 0 0 0 0 -2.5800 -0.0400 0.0000 C 0 0 0 0 0 0 -2.5800 -1.0400 0.0000 C 0 0 0 0 0 0 -1.7100 -1.5300 0.0000 C 0 0 0 0 0 0 -0.8500 -1.0400 0.0000 C 0 0 0 0 0 0 -3.4400 0.4900 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 1 0 2 5 1 0 2 6 1 0 3 4 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 M END > (6941) ST043762 > (6941) C12H16BrNO > (6941) 270.169189453125 > (6941) > (6941) 87 > (6941) E > (6941) 9 > (6941) MyriaScreenII > (6941) http://myriascreen.com/ > (6941) C(Nc1cc(Br)ccc1)(C(CC)(C)C)=O > (6941) N-(3-bromophenyl)-2,2-dimethylbutanamide > (6941) 2 > (6941) 4 > (6941) 2 > (6941) -4.49705696105957 > (6941) 5.22388792037964 > (6941) 1 > (6941) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.9400 -0.3100 0.0000 C 0 0 0 0 0 0 2.8700 0.0300 0.0000 C 0 0 0 0 0 0 2.8700 0.8100 0.0000 C 0 0 0 0 0 0 4.4300 0.8100 0.0000 C 0 0 0 0 0 0 4.4300 0.0300 0.0000 C 0 0 0 0 0 0 3.6500 -0.4800 0.0000 S 0 0 0 0 0 0 1.1600 0.3300 0.0000 C 0 0 0 0 0 0 1.4000 1.3100 0.0000 O 0 0 0 0 0 0 0.1600 0.3300 0.0000 N 0 0 0 0 0 0 -0.3700 -0.5100 0.0000 C 0 0 0 0 0 0 -1.4000 -0.4500 0.0000 C 0 0 0 0 0 0 -1.8700 0.4200 0.0000 C 0 0 0 0 0 0 -2.8500 0.4700 0.0000 C 0 0 0 0 0 0 -3.3900 -0.3400 0.0000 C 0 0 0 0 0 0 -4.4300 -0.2600 0.0000 C 0 0 0 0 0 0 -2.9500 -1.2400 0.0000 C 0 0 0 0 0 0 -1.9600 -1.3100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 M END > (6942) ST043797 > (6942) C14H15NOS > (6942) 245.345245361328 > (6942) > (6942) 87 > (6942) F > (6942) 9 > (6942) MyriaScreenII > (6942) http://myriascreen.com/ > (6942) C(c1sccc1)C(NCc1ccc(cc1)C)=O > (6942) N-[(4-methylphenyl)methyl]-2-(2-thienyl)acetamide > (6942) 2 > (6942) 4 > (6942) 3 > (6942) -4.36132574081421 > (6942) 4.26352977752686 > (6942) 1 > (6942) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.5700 0.5900 0.0000 C 0 0 0 0 0 0 1.5100 0.2000 0.0000 C 0 0 0 0 0 0 2.0100 1.0500 0.0000 C 0 0 0 0 0 0 2.0100 -0.6700 0.0000 O 0 0 0 0 0 0 2.9900 -0.6700 0.0000 C 0 0 0 0 0 0 3.5000 -1.5200 0.0000 C 0 0 0 0 0 0 4.5000 -1.5200 0.0000 C 0 0 0 0 0 0 5.0000 -0.6700 0.0000 C 0 0 0 0 0 0 4.4800 0.2100 0.0000 C 0 0 0 0 0 0 3.4800 0.2000 0.0000 C 0 0 0 0 0 0 1.0000 1.5200 0.0000 O 0 0 0 0 0 0 -0.4300 0.5900 0.0000 N 0 0 0 0 0 0 -0.9600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.9800 -0.1900 0.0000 C 0 0 0 0 0 0 -2.5400 -1.0400 0.0000 C 0 0 0 0 0 0 -3.5200 -0.9800 0.0000 C 0 0 0 0 0 0 -3.9700 -0.0700 0.0000 C 0 0 0 0 0 0 -3.4300 0.7400 0.0000 C 0 0 0 0 0 0 -2.4500 0.6900 0.0000 C 0 0 0 0 0 0 -5.0000 0.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (6943) ST043802 > (6943) C17H19NO2 > (6943) 269.343414306641 > (6943) > (6943) 87 > (6943) G > (6943) 9 > (6943) MyriaScreenII > (6943) http://myriascreen.com/ > (6943) C(NCc1ccc(cc1)C)(C(Oc1ccccc1)C)=O > (6943) N-[(4-methylphenyl)methyl]-2-phenoxypropanamide > (6943) 3 > (6943) 4 > (6943) 3 > (6943) -4.72038125991821 > (6943) 4.95909786224365 > (6943) 2 > (6943) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 3.3500 -2.0400 0.0000 C 0 0 0 0 0 0 2.3800 -1.8800 0.0000 C 0 0 0 0 0 0 2.0100 -0.9700 0.0000 C 0 0 0 0 0 0 2.6400 -0.1900 0.0000 C 0 0 0 0 0 0 2.2900 0.7800 0.0000 C 0 0 0 0 0 0 1.3000 0.9400 0.0000 C 0 0 0 0 0 0 0.6500 0.1600 0.0000 N 0 0 0 0 0 0 -0.3200 0.3600 0.0000 C 0 0 0 0 0 0 -0.9500 -0.4200 0.0000 C 0 0 0 0 0 0 -1.9500 -0.2600 0.0000 C 0 0 0 0 0 0 -2.5500 -1.0100 0.0000 N 0 0 0 0 0 0 -2.4000 -2.0100 0.0000 C 0 0 0 0 0 0 -3.2900 -2.4600 0.0000 N 0 0 0 0 0 0 -4.0000 -1.7800 0.0000 C 0 0 0 0 0 0 -3.5500 -0.8800 0.0000 C 0 0 0 0 0 0 0.9500 1.8800 0.0000 O 0 0 0 0 0 0 2.9200 1.5200 0.0000 C 0 0 0 0 0 0 2.5700 2.4600 0.0000 C 0 0 0 0 0 0 3.6300 -0.3200 0.0000 C 0 0 0 0 0 0 4.0000 -1.2600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 20 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 19 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 16 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 1 0 19 20 2 0 M END > (6944) ST043813 > (6944) C16H21N3O > (6944) 271.362365722656 > (6944) > (6944) 87 > (6944) H > (6944) 9 > (6944) MyriaScreenII > (6944) http://myriascreen.com/ > (6944) c1ccc(C(C(NCCCn2cncc2)=O)CC)cc1 > (6944) N-(3-imidazolylpropyl)-2-phenylbutanamide > (6944) 4 > (6944) 4 > (6944) 6 > (6944) -4.52403163909912 > (6944) 4.17040634155273 > (6944) 1 > (6944) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 1.5900 0.5600 0.0000 C 0 0 0 0 0 0 2.4700 1.0200 0.0000 C 0 0 0 0 0 0 3.3500 0.5600 0.0000 C 0 0 0 0 0 0 3.3500 -0.4600 0.0000 C 0 0 0 0 0 0 2.4700 -0.9700 0.0000 C 0 0 0 0 0 0 1.5900 -0.4600 0.0000 C 0 0 0 0 0 0 4.2300 -0.9700 0.0000 S 0 0 0 0 0 0 4.2300 -1.9900 0.0000 C 0 0 0 0 0 0 2.4700 2.0300 0.0000 O 0 0 0 0 0 0 3.3500 2.5400 0.0000 C 0 0 0 0 0 0 0.7100 1.0200 0.0000 C 0 0 0 0 0 0 -0.2900 1.0200 0.0000 N 0 0 0 0 0 0 -0.5000 0.0400 0.0000 C 0 0 0 0 0 0 -1.4500 -0.2800 0.0000 C 0 0 0 0 0 0 -1.6400 -1.2700 0.0000 C 0 0 0 0 0 0 -2.6200 -1.5900 0.0000 N 0 0 0 0 0 0 -2.9400 -2.5400 0.0000 C 0 0 0 0 0 0 -3.9100 -2.5400 0.0000 N 0 0 0 0 0 0 -4.2300 -1.5900 0.0000 C 0 0 0 0 0 0 -3.4500 -1.0100 0.0000 C 0 0 0 0 0 0 0.9700 1.8600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 9 10 1 0 11 12 1 0 11 21 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 20 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (6945) ST043815 > (6945) C15H19N3O2S > (6945) 305.40087890625 > (6945) > (6945) 87 > (6945) A > (6945) 10 > (6945) MyriaScreenII > (6945) http://myriascreen.com/ > (6945) c1(c(cc(cc1)SC)OC)C(=O)NCCCn1cncc1 > (6945) N-(3-imidazolylpropyl)(2-methoxy-4-methylthiophenyl)carboxamide > (6945) 5 > (6945) 4 > (6945) 7 > (6945) -4.2918529510498 > (6945) 3.15276741981506 > (6945) 2 > (6945) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 0.7600 -0.4200 0.0000 C 0 0 0 0 0 0 -0.0300 -1.0600 0.0000 C 0 0 0 0 0 0 -1.0000 -0.6800 0.0000 C 0 0 0 0 0 0 -1.1400 0.3200 0.0000 C 0 0 0 0 0 0 -2.0600 0.6700 0.0000 C 0 0 0 0 0 0 -2.8600 0.0800 0.0000 C 0 0 0 0 0 0 -2.7100 -0.9200 0.0000 C 0 0 0 0 0 0 -1.7700 -1.2900 0.0000 C 0 0 0 0 0 0 -3.8000 0.4700 0.0000 Br 0 0 0 0 0 0 0.4300 0.4600 0.0000 O 0 0 0 0 0 0 1.7500 -0.4200 0.0000 N 0 0 0 0 0 0 2.2900 0.4400 0.0000 C 0 0 0 0 0 0 3.2600 0.4100 0.0000 C 0 0 0 0 0 0 3.7700 -0.4200 0.0000 C 0 0 0 0 0 0 3.8000 1.2900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 M END > (6946) ST043824 > (6946) C12H16BrNO > (6946) 270.169189453125 > (6946) > (6946) 87 > (6946) B > (6946) 10 > (6946) MyriaScreenII > (6946) http://myriascreen.com/ > (6946) C(NCC(C)C)(=O)Cc1ccc(cc1)Br > (6946) 2-(4-bromophenyl)-N-(2-methylpropyl)acetamide > (6946) 2 > (6946) 4 > (6946) 3 > (6946) -4.22331476211548 > (6946) 4.17796087265015 > (6946) 1 > (6946) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.0700 0.4200 0.0000 C 0 0 0 0 0 0 0.5800 -0.4600 0.0000 C 0 0 0 0 0 0 1.5700 -0.4500 0.0000 C 0 0 0 0 0 0 2.0400 -1.2800 0.0000 C 0 0 0 0 0 0 1.5200 -2.1300 0.0000 C 0 0 0 0 0 0 0.6000 -2.1400 0.0000 C 0 0 0 0 0 0 0.0900 -1.2700 0.0000 C 0 0 0 0 0 0 0.1900 -3.0200 0.0000 Cl 0 0 0 0 0 0 2.0900 0.3700 0.0000 O 0 0 0 0 0 0 3.0600 0.3400 0.0000 C 0 0 0 0 0 0 0.5800 1.3000 0.0000 O 0 0 0 0 0 0 -0.9600 0.4200 0.0000 N 0 0 0 0 0 0 -1.5200 1.2700 0.0000 C 0 0 0 0 0 0 -2.4900 1.2300 0.0000 C 0 0 0 0 0 0 -3.0600 2.0800 0.0000 C 0 0 0 0 0 0 -2.5500 3.0200 0.0000 C 0 0 0 0 0 0 -1.5300 3.0200 0.0000 C 0 0 0 0 0 0 -1.0000 2.1700 0.0000 C 0 0 0 0 0 0 -3.0000 0.3600 0.0000 C 0 0 0 0 0 0 -2.4600 -0.4900 0.0000 C 0 0 0 0 0 0 -1.4500 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 9 10 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 18 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 1 0 20 21 1 0 M END > (6947) ST043885 > (6947) C17H16ClNO2 > (6947) 301.772277832031 > (6947) > (6947) 87 > (6947) C > (6947) 10 > (6947) MyriaScreenII > (6947) http://myriascreen.com/ > (6947) C(N1c2c(cccc2)CCC1)(c1c(ccc(c1)Cl)OC)=O > (6947) 5-chloro-2-methoxyphenyl 1,2,3,4-tetrahydroquinolyl ketone > (6947) 3 > (6947) 4 > (6947) 2 > (6947) -4.80238962173462 > (6947) 4.73753881454468 > (6947) 2 > (6947) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -4.3500 1.2900 0.0000 C 0 0 0 0 0 0 -3.3600 1.0300 0.0000 C 0 0 0 0 0 0 -3.6000 0.0800 0.0000 C 0 0 0 0 0 0 -3.1300 2.0700 0.0000 C 0 0 0 0 0 0 -2.4400 0.8200 0.0000 C 0 0 0 0 0 0 -2.1100 -0.1400 0.0000 C 0 0 0 0 0 0 -2.8000 -0.8300 0.0000 O 0 0 0 0 0 0 -1.1200 -0.1400 0.0000 N 0 0 0 0 0 0 -0.2800 0.4500 0.0000 C 0 0 0 0 0 0 0.6600 0.0100 0.0000 C 0 0 0 0 0 0 0.7700 -0.9400 0.0000 C 0 0 0 0 0 0 1.7000 -1.3400 0.0000 C 0 0 0 0 0 0 2.4800 -0.7600 0.0000 C 0 0 0 0 0 0 2.3400 0.2300 0.0000 C 0 0 0 0 0 0 1.4400 0.6000 0.0000 C 0 0 0 0 0 0 3.4300 -1.1200 0.0000 S 0 0 0 0 0 0 4.3500 -1.4900 0.0000 N 0 0 0 0 0 0 3.8000 -0.1900 0.0000 O 0 0 0 0 0 0 3.0300 -2.0700 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 16 18 2 0 16 19 2 0 M END > (6948) ST043900 > (6948) C13H20N2O3S > (6948) 284.379486083984 > (6948) > (6948) 87 > (6948) D > (6948) 10 > (6948) MyriaScreenII > (6948) http://myriascreen.com/ > (6948) CC(CC(NCc1ccc(S(=O)(=O)N)cc1)=O)(C)C > (6948) 3,3-dimethyl-N-[(4-sulfamoylphenyl)methyl]butanamide > (6948) 5 > (6948) 4 > (6948) 2 > (6948) -3.77866435050964 > (6948) 2.39470720291138 > (6948) 3 > (6948) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -0.5200 -0.7000 0.0000 C 0 0 0 0 0 0 -1.3100 -0.1000 0.0000 C 0 0 0 0 0 0 -1.2200 0.8500 0.0000 C 0 0 0 0 0 0 -2.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -3.0300 0.1200 0.0000 C 0 0 0 0 0 0 -3.9700 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2100 -1.5000 0.0000 O 0 0 0 0 0 0 0.4700 -0.7000 0.0000 N 0 0 0 0 0 0 1.3400 -0.1600 0.0000 C 0 0 0 0 0 0 2.2400 -0.6000 0.0000 C 0 0 0 0 0 0 3.0400 -0.0400 0.0000 C 0 0 0 0 0 0 2.9800 0.9400 0.0000 C 0 0 0 0 0 0 2.1100 1.3800 0.0000 C 0 0 0 0 0 0 1.2800 0.8200 0.0000 C 0 0 0 0 0 0 3.8300 1.5000 0.0000 F 0 0 0 0 0 0 3.9700 -0.5300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 11 16 1 0 12 13 2 0 12 15 1 0 13 14 1 0 M END > (6949) ST043937 > (6949) C12H15ClFNO > (6949) 243.708343505859 > (6949) > (6949) 87 > (6949) E > (6949) 10 > (6949) MyriaScreenII > (6949) http://myriascreen.com/ > (6949) C(Nc1cc(Cl)c(cc1)F)(=O)C(CCC)C > (6949) N-(3-chloro-4-fluorophenyl)-2-methylpentanamide > (6949) 2 > (6949) 4 > (6949) 3 > (6949) -4.30975151062012 > (6949) 4.64907598495483 > (6949) 1 > (6949) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -5.5700 0.6200 0.0000 C 0 0 0 0 0 0 -5.0200 1.3700 0.0000 C 0 0 0 0 0 0 -4.0800 1.2800 0.0000 C 0 0 0 0 0 0 -3.6900 0.4400 0.0000 C 0 0 0 0 0 0 -4.2400 -0.3100 0.0000 C 0 0 0 0 0 0 -5.1800 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6600 0.8900 0.0000 O 0 0 0 0 0 0 -2.0200 -0.0100 0.0000 C 0 0 0 0 0 0 -0.9000 0.5700 0.0000 C 0 0 0 0 0 0 -1.3600 1.3400 0.0000 O 0 0 0 0 0 0 0.1000 0.5700 0.0000 N 0 0 0 0 0 0 0.9300 1.1500 0.0000 C 0 0 0 0 0 0 1.8700 0.7100 0.0000 C 0 0 0 0 0 0 1.9800 -0.2200 0.0000 C 0 0 0 0 0 0 2.9100 -0.6300 0.0000 C 0 0 0 0 0 0 3.6900 -0.0400 0.0000 C 0 0 0 0 0 0 3.5500 0.9400 0.0000 C 0 0 0 0 0 0 2.6500 1.3100 0.0000 C 0 0 0 0 0 0 4.6400 -0.4100 0.0000 S 0 0 0 0 0 0 5.5700 -0.7700 0.0000 N 0 0 0 0 0 0 5.0200 0.5200 0.0000 O 0 0 0 0 0 0 4.2500 -1.3700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 19 21 2 0 19 22 2 0 M END > (6950) ST043968 > (6950) C15H16N2O4S > (6950) 320.369110107422 > (6950) > (6950) 87 > (6950) F > (6950) 10 > (6950) MyriaScreenII > (6950) http://myriascreen.com/ > (6950) c1ccc(OCC(NCc2ccc(S(=O)(=O)N)cc2)=O)cc1 > (6950) 2-phenoxy-N-[(4-sulfamoylphenyl)methyl]acetamide > (6950) 6 > (6950) 4 > (6950) 3 > (6950) -3.71637296676636 > (6950) 1.74525010585785 > (6950) 4 > (6950) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 1.0000 -0.8700 0.0000 C 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 1.0000 0.8700 0.0000 C 0 0 0 0 0 0 1.5000 1.7300 0.0000 C 0 0 0 0 0 0 2.5000 1.7300 0.0000 C 0 0 0 0 0 0 3.0000 0.8700 0.0000 C 0 0 0 0 0 0 2.5000 0.0000 0.0000 C 0 0 0 0 0 0 3.0000 2.6000 0.0000 Br 0 0 0 0 0 0 1.5000 -1.7300 0.0000 O 0 0 0 0 0 0 0.0000 -0.8700 0.0000 N 0 0 0 0 0 0 -0.5000 -1.7300 0.0000 C 0 0 0 0 0 0 0.0000 -2.6000 0.0000 C 0 0 0 0 0 0 -1.5000 -1.7300 0.0000 C 0 0 0 0 0 0 -2.0000 -2.6000 0.0000 O 0 0 0 0 0 0 -3.0000 -2.6000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 M END > (6951) ST043974 > (6951) C11H14BrNO2 > (6951) 272.141693115234 > (6951) > (6951) 87 > (6951) G > (6951) 10 > (6951) MyriaScreenII > (6951) http://myriascreen.com/ > (6951) C(NC(COC)C)(c1ccc(cc1)Br)=O > (6951) (4-bromophenyl)-N-(2-methoxy-isopropyl)carboxamide > (6951) 3 > (6951) 4 > (6951) 3 > (6951) -3.70255923271179 > (6951) 2.5949592590332 > (6951) 2 > (6951) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.6600 0.9100 0.0000 C 0 0 0 0 0 0 2.4800 0.3400 0.0000 C 0 0 0 0 0 0 3.2900 0.9300 0.0000 C 0 0 0 0 0 0 4.2700 0.6500 0.0000 C 0 0 0 0 0 0 2.9700 1.8600 0.0000 O 0 0 0 0 0 0 1.9900 1.8600 0.0000 N 0 0 0 0 0 0 0.7100 0.6200 0.0000 N 0 0 0 0 0 0 -0.2900 0.6200 0.0000 C 0 0 0 0 0 0 -1.0700 -0.0700 0.0000 C 0 0 0 0 0 0 -0.9700 -1.0700 0.0000 C 0 0 0 0 0 0 -1.8100 -1.6900 0.0000 C 0 0 0 0 0 0 -2.6800 -1.2900 0.0000 C 0 0 0 0 0 0 -2.8400 -0.2200 0.0000 C 0 0 0 0 0 0 -2.0100 0.3800 0.0000 C 0 0 0 0 0 0 -3.3100 -1.8600 0.0000 O 0 0 0 0 0 0 -4.2700 -1.5800 0.0000 C 0 0 0 0 0 0 -0.6500 1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 7 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 1 0 M END > (6952) ST043983 > (6952) C12H12N2O3 > (6952) 232.238952636719 > (6952) > (6952) 87 > (6952) H > (6952) 10 > (6952) MyriaScreenII > (6952) http://myriascreen.com/ > (6952) c1(noc(c1)C)NC(c1ccc(cc1)OC)=O > (6952) (4-methoxyphenyl)-N-(5-methylisoxazol-3-yl)carboxamide > (6952) 5 > (6952) 4 > (6952) 0 > (6952) -3.504967212677 > (6952) 1.98561799526215 > (6952) 3 > (6952) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.4300 0.0000 C 0 0 0 0 0 0 0.5000 0.4300 0.0000 C 0 0 0 0 0 0 0.0000 1.3000 0.0000 C 0 0 0 0 0 0 0.5000 2.1700 0.0000 C 0 0 0 0 0 0 1.5000 2.1700 0.0000 C 0 0 0 0 0 0 2.0000 1.3000 0.0000 C 0 0 0 0 0 0 1.5000 0.4300 0.0000 C 0 0 0 0 0 0 2.0000 3.0300 0.0000 O 0 0 0 0 0 0 3.0000 3.0300 0.0000 C 0 0 0 0 0 0 0.5000 -1.3000 0.0000 O 0 0 0 0 0 0 -1.0000 -0.4300 0.0000 N 0 0 0 0 0 0 -1.5000 -1.3000 0.0000 C 0 0 0 0 0 0 -1.0000 -2.1600 0.0000 C 0 0 0 0 0 0 -1.5000 -3.0300 0.0000 C 0 0 0 0 0 0 -2.5000 -1.3000 0.0000 C 0 0 0 0 0 0 -3.0000 -2.1600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 1 0 M END > (6953) ST043984 > (6953) C13H19NO2 > (6953) 221.299392700195 > (6953) > (6953) 87 > (6953) A > (6953) 11 > (6953) MyriaScreenII > (6953) http://myriascreen.com/ > (6953) C(NC(CC)CC)(c1ccc(cc1)OC)=O > (6953) N-(ethylpropyl)(4-methoxyphenyl)carboxamide > (6953) 3 > (6953) 4 > (6953) 3 > (6953) -4.02899265289307 > (6953) 3.56506204605103 > (6953) 2 > (6953) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 1.1900 0.2900 0.0000 C 0 0 0 0 0 0 1.1900 1.2700 0.0000 N 0 0 0 0 0 0 2.0600 1.7700 0.0000 C 0 0 0 0 0 0 2.0600 2.7500 0.0000 C 0 0 0 0 0 0 2.9400 1.2700 0.0000 C 0 0 0 0 0 0 2.9100 0.2500 0.0000 C 0 0 0 0 0 0 3.7900 -0.2400 0.0000 C 0 0 0 0 0 0 2.0600 -0.2100 0.0000 N 0 0 0 0 0 0 0.2900 -0.2100 0.0000 N 0 0 0 0 0 0 -0.7000 -0.2100 0.0000 C 0 0 0 0 0 0 -1.4700 -0.8700 0.0000 C 0 0 0 0 0 0 -2.3500 -0.4200 0.0000 C 0 0 0 0 0 0 -3.1900 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0200 -2.0300 0.0000 C 0 0 0 0 0 0 -2.2100 -2.4300 0.0000 C 0 0 0 0 0 0 -1.3800 -1.8500 0.0000 C 0 0 0 0 0 0 -3.7900 -2.7500 0.0000 Cl 0 0 0 0 0 0 -2.4400 0.5600 0.0000 Cl 0 0 0 0 0 0 -1.1300 0.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 9 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 9 10 1 0 10 11 1 0 10 19 2 0 11 12 2 0 11 16 1 0 12 13 1 0 12 18 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (6954) ST043986 > (6954) C13H11Cl2N3O > (6954) 296.155364990234 > (6954) > (6954) 87 > (6954) B > (6954) 11 > (6954) MyriaScreenII > (6954) http://myriascreen.com/ > (6954) c1(NC(c2c(cc(cc2)Cl)Cl)=O)nc(C)cc(n1)C > (6954) (2,4-dichlorophenyl)-N-(4,6-dimethylpyrimidin-2-yl)carboxamide > (6954) 4 > (6954) 4 > (6954) 1 > (6954) -3.88401436805725 > (6954) 2.34505105018616 > (6954) 1 > (6954) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -1.3100 -3.4100 0.0000 C 0 0 0 0 0 0 -1.3100 -2.4100 0.0000 O 0 0 0 0 0 0 -2.1900 -1.9100 0.0000 C 0 0 0 0 0 0 -2.1900 -0.9100 0.0000 C 0 0 0 0 0 0 -3.0500 -0.4100 0.0000 C 0 0 0 0 0 0 -1.3100 -0.4100 0.0000 N 0 0 0 0 0 0 -0.4500 -0.9100 0.0000 S 0 0 0 0 0 0 0.0500 -0.0500 0.0000 C 0 0 0 0 0 0 -0.4500 0.8200 0.0000 C 0 0 0 0 0 0 0.0500 1.6900 0.0000 C 0 0 0 0 0 0 1.0500 1.6900 0.0000 C 0 0 0 0 0 0 1.5500 0.8200 0.0000 C 0 0 0 0 0 0 1.0500 -0.0500 0.0000 C 0 0 0 0 0 0 1.5500 2.5500 0.0000 N 0 0 0 0 0 0 2.5500 2.5500 0.0000 C 0 0 0 0 0 0 3.0500 3.4100 0.0000 C 0 0 0 0 0 0 3.0500 1.6900 0.0000 O 0 0 0 0 0 0 -0.9500 -1.7800 0.0000 O 0 0 0 0 0 0 0.4100 -1.4100 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 18 2 0 7 19 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 15 16 1 0 15 17 2 0 M END > (6955) ST044026 > (6955) C12H18N2O4S > (6955) 286.351989746094 > (6955) > (6955) 87 > (6955) C > (6955) 11 > (6955) MyriaScreenII > (6955) http://myriascreen.com/ > (6955) COCC(NS(c1ccc(NC(=O)C)cc1)(=O)=O)C > (6955) N-(4-{[(2-methoxy-isopropyl)amino]sulfonyl}phenyl)acetamide > (6955) 6 > (6955) 4 > (6955) 3 > (6955) -3.31089472770691 > (6955) 0.623808920383453 > (6955) 4 > (6955) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -4.7000 -1.8000 0.0000 C 0 0 0 0 0 0 -4.7600 -2.7100 0.0000 C 0 0 0 0 0 0 -5.7400 -3.1400 0.0000 O 0 0 0 0 0 0 -3.9800 -3.2600 0.0000 N 0 0 0 0 0 0 -3.0800 -2.8300 0.0000 C 0 0 0 0 0 0 -2.9700 -1.8600 0.0000 C 0 0 0 0 0 0 -2.1000 -1.4300 0.0000 C 0 0 0 0 0 0 -1.2700 -2.0100 0.0000 C 0 0 0 0 0 0 -1.3600 -3.0000 0.0000 C 0 0 0 0 0 0 -2.2800 -3.4200 0.0000 C 0 0 0 0 0 0 -0.1700 -1.5900 0.0000 S 0 0 0 0 0 0 -0.3900 -2.5600 0.0000 O 0 0 0 0 0 0 -0.8800 -0.9900 0.0000 O 0 0 0 0 0 0 0.8300 -1.5900 0.0000 N 0 0 0 0 0 0 1.0000 -0.6100 0.0000 C 0 0 0 0 0 0 1.9100 -0.2700 0.0000 C 0 0 0 0 0 0 2.7100 -0.8700 0.0000 N 0 0 0 0 0 0 2.5400 -1.8500 0.0000 C 0 0 0 0 0 0 1.6000 -2.2300 0.0000 C 0 0 0 0 0 0 3.6600 -0.5300 0.0000 C 0 0 0 0 0 0 3.8300 0.5000 0.0000 C 0 0 0 0 0 0 3.0500 1.1500 0.0000 C 0 0 0 0 0 0 3.2300 2.1300 0.0000 C 0 0 0 0 0 0 4.1400 2.4700 0.0000 C 0 0 0 0 0 0 4.9100 1.8300 0.0000 C 0 0 0 0 0 0 4.7700 0.8900 0.0000 C 0 0 0 0 0 0 5.7400 2.3800 0.0000 O 0 0 0 0 0 0 5.4900 3.3700 0.0000 C 0 0 0 0 0 0 4.5200 3.4200 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 20 1 0 18 19 1 0 20 21 1 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 24 29 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 M END > (6956) ST044028 > (6956) C20H23N3O5S > (6956) 417.48583984375 > (6956) > (6956) 87 > (6956) D > (6956) 11 > (6956) MyriaScreenII > (6956) http://myriascreen.com/ > (6956) CC(Nc1ccc(S(N2CCN(CC2)Cc2cc3OCOc3cc2)(=O)=O)cc1)=O > (6956) N-(4-{[4-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)piperazinyl]sulfonyl}phenyl)a cetamide > (6956) 8 > (6956) 4 > (6956) 1 > (6956) -4.18405485153198 > (6956) 1.22237551212311 > (6956) 5 > (6956) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 1.1900 0.2900 0.0000 C 0 0 0 0 0 0 1.1900 1.2700 0.0000 N 0 0 0 0 0 0 2.0600 1.7800 0.0000 C 0 0 0 0 0 0 2.0600 2.7500 0.0000 C 0 0 0 0 0 0 2.9300 1.2700 0.0000 C 0 0 0 0 0 0 2.9100 0.2600 0.0000 C 0 0 0 0 0 0 3.7900 -0.2400 0.0000 C 0 0 0 0 0 0 2.0600 -0.2000 0.0000 N 0 0 0 0 0 0 0.2800 -0.2000 0.0000 N 0 0 0 0 0 0 -0.7100 -0.2000 0.0000 C 0 0 0 0 0 0 -1.5000 -0.8600 0.0000 C 0 0 0 0 0 0 -1.3200 -1.8600 0.0000 C 0 0 0 0 0 0 -2.0900 -2.5200 0.0000 C 0 0 0 0 0 0 -3.0300 -2.1700 0.0000 C 0 0 0 0 0 0 -3.2100 -1.1500 0.0000 C 0 0 0 0 0 0 -2.4400 -0.5100 0.0000 C 0 0 0 0 0 0 -3.7900 -2.7500 0.0000 F 0 0 0 0 0 0 -1.1400 0.6400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 9 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 9 10 1 0 10 11 1 0 10 18 2 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 M END > (6957) ST044035 > (6957) C13H12FN3O > (6957) 245.256301879883 > (6957) > (6957) 87 > (6957) E > (6957) 11 > (6957) MyriaScreenII > (6957) http://myriascreen.com/ > (6957) c1(NC(c2ccc(cc2)F)=O)nc(C)cc(n1)C > (6957) N-(4,6-dimethylpyrimidin-2-yl)(4-fluorophenyl)carboxamide > (6957) 4 > (6957) 4 > (6957) 0 > (6957) -3.4560272693634 > (6957) 1.42417132854462 > (6957) 1 > (6957) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 3.2300 -2.8500 0.0000 C 0 0 0 0 0 0 3.2300 -1.8500 0.0000 C 0 0 0 0 0 0 2.3600 -1.3500 0.0000 C 0 0 0 0 0 0 1.5000 -1.8500 0.0000 C 0 0 0 0 0 0 0.6300 -1.3500 0.0000 C 0 0 0 0 0 0 -0.2300 -1.8500 0.0000 S 0 0 0 0 0 0 -1.1000 -2.3500 0.0000 O 0 0 0 0 0 0 0.2700 -2.7100 0.0000 O 0 0 0 0 0 0 -0.7300 -0.9800 0.0000 N 0 0 0 0 0 0 -0.2300 -0.1100 0.0000 C 0 0 0 0 0 0 -0.7300 0.7500 0.0000 C 0 0 0 0 0 0 -0.2300 1.6200 0.0000 C 0 0 0 0 0 0 -0.7300 2.4800 0.0000 C 0 0 0 0 0 0 -0.2300 3.3500 0.0000 O 0 0 0 0 0 0 -0.7300 4.2100 0.0000 C 0 0 0 0 0 0 -0.2300 5.0800 0.0000 C 0 0 0 0 0 0 -1.7300 2.4800 0.0000 O 0 0 0 0 0 0 0.7600 1.6200 0.0000 C 0 0 0 0 0 0 1.2600 0.7500 0.0000 C 0 0 0 0 0 0 0.7600 -0.1100 0.0000 C 0 0 0 0 0 0 1.5000 -2.8500 0.0000 C 0 0 0 0 0 0 2.3600 -3.3500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 22 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 21 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 1 0 10 11 2 0 10 20 1 0 11 12 1 0 12 13 1 0 12 18 2 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 1 0 18 19 1 0 19 20 2 0 21 22 2 0 M END > (6958) ST044038 > (6958) C16H17NO4S > (6958) 319.381317138672 > (6958) > (6958) 87 > (6958) F > (6958) 11 > (6958) MyriaScreenII > (6958) http://myriascreen.com/ > (6958) c1ccc(CS(Nc2cc(C(=O)OCC)ccc2)(=O)=O)cc1 > (6958) ethyl 3-{[benzylsulfonyl]amino}benzoate > (6958) 5 > (6958) 4 > (6958) 4 > (6958) -4.74293947219849 > (6958) 4.58970928192139 > (6958) 4 > (6958) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 1.1100 -1.2900 0.0000 C 0 0 0 0 0 0 0.2500 -0.7900 0.0000 C 0 0 0 0 0 0 -0.6300 -1.2700 0.0000 N 0 0 0 0 0 0 -1.6300 -1.2700 0.0000 C 0 0 0 0 0 0 -2.3700 -0.6700 0.0000 C 0 0 0 0 0 0 -2.1800 0.3100 0.0000 C 0 0 0 0 0 0 -2.9600 0.9800 0.0000 C 0 0 0 0 0 0 -3.9000 0.6300 0.0000 C 0 0 0 0 0 0 -4.6700 1.2900 0.0000 C 0 0 0 0 0 0 -4.0300 2.0700 0.0000 C 0 0 0 0 0 0 -5.3300 0.5200 0.0000 C 0 0 0 0 0 0 -5.4400 1.9300 0.0000 C 0 0 0 0 0 0 -4.0800 -0.3500 0.0000 C 0 0 0 0 0 0 -3.3300 -1.0200 0.0000 C 0 0 0 0 0 0 -2.2000 -2.0700 0.0000 O 0 0 0 0 0 0 1.9900 -0.8200 0.0000 C 0 0 0 0 0 0 2.8500 -1.2900 0.0000 C 0 0 0 0 0 0 3.7100 -0.8200 0.0000 C 0 0 0 0 0 0 3.7100 0.1800 0.0000 C 0 0 0 0 0 0 2.8500 0.6600 0.0000 C 0 0 0 0 0 0 1.9900 0.2100 0.0000 C 0 0 0 0 0 0 4.5800 0.7000 0.0000 S 0 0 0 0 0 0 5.0900 -0.1800 0.0000 N 0 0 0 0 0 0 5.4400 1.2200 0.0000 O 0 0 0 0 0 0 4.0600 1.5600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 1 0 5 14 2 0 6 7 2 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 1 0 9 11 1 0 9 12 1 0 13 14 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 22 24 2 0 22 25 2 0 M END > (6959) ST044103 > (6959) C19H24N2O3S > (6959) 360.477233886719 > (6959) > (6959) 87 > (6959) G > (6959) 11 > (6959) MyriaScreenII > (6959) http://myriascreen.com/ > (6959) C(CNC(c1ccc(C(C)(C)C)cc1)=O)c1ccc(S(=O)(=O)N)cc1 > (6959) [4-(tert-butyl)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]carboxamide > (6959) 5 > (6959) 4 > (6959) 2 > (6959) -4.72367858886719 > (6959) 4.133957862854 > (6959) 3 > (6959) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 1.2000 2.0000 0.0000 C 0 0 0 0 0 0 0.9900 2.9800 0.0000 C 0 0 0 0 0 0 0.0400 3.2800 0.0000 C 0 0 0 0 0 0 -0.1600 4.2600 0.0000 C 0 0 0 0 0 0 0.5700 4.9300 0.0000 C 0 0 0 0 0 0 1.5300 4.6200 0.0000 C 0 0 0 0 0 0 1.7300 3.6400 0.0000 C 0 0 0 0 0 0 2.6900 3.3400 0.0000 Cl 0 0 0 0 0 0 -0.7100 2.6100 0.0000 Cl 0 0 0 0 0 0 2.1500 1.6900 0.0000 O 0 0 0 0 0 0 0.4500 1.3300 0.0000 N 0 0 0 0 0 0 0.6700 0.3500 0.0000 C 0 0 0 0 0 0 -0.0800 -0.3200 0.0000 C 0 0 0 0 0 0 -1.0300 -0.0100 0.0000 N 0 0 0 0 0 0 -1.7700 -0.6800 0.0000 C 0 0 0 0 0 0 -1.5700 -1.6600 0.0000 C 0 0 0 0 0 0 -0.6100 -1.9600 0.0000 C 0 0 0 0 0 0 -0.4100 -2.9400 0.0000 C 0 0 0 0 0 0 -1.1500 -3.6200 0.0000 C 0 0 0 0 0 0 -2.1000 -3.3000 0.0000 C 0 0 0 0 0 0 -2.3100 -2.3200 0.0000 C 0 0 0 0 0 0 -2.6900 -4.1100 0.0000 O 0 0 0 0 0 0 -2.1000 -4.9300 0.0000 C 0 0 0 0 0 0 -1.1500 -4.6100 0.0000 O 0 0 0 0 0 0 -1.2400 0.9700 0.0000 C 0 0 0 0 0 0 -0.4900 1.6300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 9 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 11 12 1 0 11 26 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 25 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 25 26 1 0 M END > (6960) ST044115 > (6960) C19H18Cl2N2O3 > (6960) 393.269012451172 > (6960) > (6960) 87 > (6960) H > (6960) 11 > (6960) MyriaScreenII > (6960) http://myriascreen.com/ > (6960) C(c1c(Cl)cccc1Cl)(N1CCN(CC1)Cc1cc2OCOc2cc1)=O > (6960) 4-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)piperazinyl 2,6-dichlorophenyl keton e > (6960) 5 > (6960) 4 > (6960) 1 > (6960) -4.78347969055176 > (6960) 3.62707209587097 > (6960) 3 > (6960) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.5100 0.7200 0.0000 N 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 -0.7200 0.0000 N 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.7200 0.0000 C 0 0 0 0 0 0 -1.6700 1.2000 0.0000 C 0 0 0 0 0 0 -1.6700 2.1700 0.0000 O 0 0 0 0 0 0 0.8300 0.7200 0.0000 N 0 0 0 0 0 0 0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7200 0.0000 N 0 0 0 0 0 0 1.6700 -0.7200 0.0000 S 0 0 0 0 0 0 1.6700 -1.6900 0.0000 C 0 0 0 0 0 0 2.5100 -2.1700 0.0000 C 0 0 0 0 0 0 3.3400 -1.6900 0.0000 C 0 0 0 0 0 0 1.6700 1.2000 0.0000 C 0 0 0 0 0 0 2.5100 0.7200 0.0000 C 0 0 0 0 0 0 1.6700 2.1700 0.0000 C 0 0 0 0 0 0 -1.6700 -1.6900 0.0000 C 0 0 0 0 0 0 -3.3400 -0.7200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 19 2 0 3 4 1 0 3 18 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 15 17 1 0 M END > (6961) R280097 > (6961) C12H18N4O2S > (6961) 282.366668701172 > (6961) > (6961) 88 > (6961) A > (6961) 2 > (6961) MyriaScreenII > (6961) http://myriascreen.com/ > (6961) [nH]1c(n(c2c(c1=O)n(c(n2)SCCC)C(C)C)C)=O > (6961) 3-methyl-7-(methylethyl)-8-propylthio-1,3,7-trihydropurine-2,6-dione > (6961) 6 > (6961) 4 > (6961) 4 > (6961) -3.84180045127869 > (6961) 2.09447145462036 > (6961) 2 > (6961) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 1 0 0 0 0 0999 V2000 -0.4500 -1.3500 0.0000 C 0 0 0 0 0 0 -1.2800 -1.8300 0.0000 O 0 0 0 0 0 0 0.3500 -1.8100 0.0000 O 0 0 0 0 0 0 -0.4500 -0.5000 0.0000 C 0 0 0 0 0 0 0.3800 -0.0200 0.0000 C 0 0 2 0 0 0 0.3800 0.9300 0.0000 C 0 0 1 0 0 0 0.3700 1.8300 0.0000 H 0 0 0 0 0 0 -1.2700 0.9300 0.0000 C 0 0 0 0 0 0 -1.2700 -0.0200 0.0000 C 0 0 0 0 0 0 -2.1000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1000 -1.4400 0.0000 C 0 0 0 0 0 0 -2.9200 -0.0200 0.0000 C 0 0 0 0 0 0 -2.9200 0.9300 0.0000 C 0 0 0 0 0 0 -2.1000 1.4200 0.0000 C 0 0 0 0 0 0 1.2000 1.4200 0.0000 C 0 0 0 0 0 0 2.0200 0.9300 0.0000 C 0 0 0 0 0 0 2.0200 -0.0200 0.0000 C 0 0 2 0 0 0 1.2000 -0.5000 0.0000 C 0 0 0 0 0 0 2.0200 -0.9800 0.0000 C 0 0 0 0 0 0 0.3800 -0.9800 0.0000 C 0 0 0 0 0 0 2.7000 -1.6600 0.0000 C 0 0 0 0 0 0 2.9200 -0.0200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 5 4 1 0 4 9 1 0 5 6 1 0 5 18 1 6 5 20 1 0 6 7 1 6 6 8 1 0 6 15 1 0 8 9 1 0 8 14 2 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 17 16 1 0 17 18 1 0 17 19 1 0 17 22 1 6 19 20 1 0 19 21 2 0 M END > (6962) R288004 > (6962) C18H20O3 > (6962) 284.355010986328 > (6962) > (6962) 88 > (6962) B > (6962) 2 > (6962) MyriaScreenII > (6962) http://myriascreen.com/ > (6962) O=[C@](O)C1[C@]23[C@@H](c4c1c(C)ccc4)(CC[C@](C2)(C(C3)=C)O) > (6962) (1S,9S,12S,2R)-12-hydroxy-4-methyl-13-methylenetetracyclo[10.2.1.0<1,9>.0<3,8> ]pentadeca-3,5,7-triene-2-carboxylic acid > (6962) 3 > (6962) 4 > (6962) 2 > (6962) -4.51049613952637 > (6962) 4.72271108627319 > (6962) 3 > (6962) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 15 0 0 0 0 0 0 0 0999 V2000 -1.5600 0.2700 0.0000 C 0 0 0 0 0 0 -0.6400 0.8000 0.0000 N 0 0 0 0 0 0 0.2800 0.2700 0.0000 C 0 0 0 0 0 0 0.9200 0.6400 0.0000 C 0 0 0 0 0 0 1.5600 0.2700 0.0000 C 0 0 0 0 0 0 2.2000 0.6400 0.0000 C 0 0 0 0 0 0 3.1200 0.1100 0.0000 C 0 0 0 0 0 0 2.2000 1.7000 0.0000 C 0 0 0 0 0 0 0.9200 1.7000 0.0000 N 0 0 0 0 0 0 0.2800 -0.7900 0.0000 O 0 0 0 0 0 0 -1.5600 -0.4700 0.0000 C 0 0 0 0 0 0 -2.4800 -1.0000 0.0000 C 0 0 0 0 0 0 -0.6500 -1.0000 0.0000 C 0 0 0 0 0 0 -2.8000 1.0000 0.0000 C 0 0 0 0 0 0 -2.8000 2.0600 0.0000 O 0 0 0 0 0 0 -3.7300 0.4700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 14 1 0 2 3 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 1 0 11 12 1 0 11 13 1 0 14 15 2 0 14 16 1 0 M END > (6963) R289027 > (6963) C11H22N2O3 > (6963) 230.307357788086 > (6963) > (6963) 88 > (6963) C > (6963) 2 > (6963) MyriaScreenII > (6963) http://myriascreen.com/ > (6963) N(C(C(C)C)C(=O)O)C(C(CC(C)C)N)=O > (6963) 2-(2-amino-4-methylpentanoylamino)-3-methylbutanoic acid > (6963) 5 > (6963) 4 > (6963) 7 > (6963) -3.12167382240295 > (6963) 1.47340333461761 > (6963) 3 > (6963) 4 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 3.0000 0.0000 Br 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 N 0 0 0 0 0 0 1.7300 -3.0000 0.0000 N 0 0 0 0 0 0 -1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 3 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 M END > (6964) R290033 > (6964) C16H13BrN2O2 > (6964) 345.195495605469 > (6964) > (6964) 88 > (6964) D > (6964) 2 > (6964) MyriaScreenII > (6964) http://myriascreen.com/ > (6964) C12=C(OC(=C(C1c1ccc(cc1)Br)C#N)N)CCCC2=O > (6964) 2-amino-4-(4-bromophenyl)-5-oxo-4H-6,7,8-trihydrochromene-3-carbonitrile > (6964) 4 > (6964) 4 > (6964) 0 > (6964) -4.09994173049927 > (6964) 2.9060115814209 > (6964) 2 > (6964) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 O 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 2.7500 0.0000 C 0 0 0 0 0 0 0.4300 3.2500 0.0000 C 0 0 0 0 0 0 1.3000 2.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 2.1600 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 N 0 0 0 0 0 0 2.1600 -1.7500 0.0000 N 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 O 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 O 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -2.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -3.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 3 0 17 18 2 0 17 25 1 0 18 19 1 0 18 22 1 0 19 20 1 0 20 21 2 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (6965) R290122 > (6965) C20H14N2O3 > (6965) 330.342834472656 > (6965) > (6965) 88 > (6965) E > (6965) 2 > (6965) MyriaScreenII > (6965) http://myriascreen.com/ > (6965) c12c(OC(=C(C1c1ccccc1C)C#N)N)c1c(oc2=O)cccc1 > (6965) 2-amino-4-(2-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile > (6965) 5 > (6965) 4 > (6965) 1 > (6965) -4.50238513946533 > (6965) 3.65072345733643 > (6965) 3 > (6965) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 O 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 3.5000 0.0000 O 0 0 0 0 0 0 -0.4300 4.0000 0.0000 C 0 0 0 0 0 0 2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 2.1600 -2.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 O 0 0 0 0 0 0 -3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -3.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -4.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -3.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 3 0 18 19 2 0 18 26 1 0 19 20 1 0 19 23 1 0 20 21 1 0 21 22 2 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (6966) R290211 > (6966) C20H14N2O4 > (6966) 346.342254638672 > (6966) > (6966) 88 > (6966) F > (6966) 2 > (6966) MyriaScreenII > (6966) http://myriascreen.com/ > (6966) c12c(OC(=C(C1c1ccc(cc1)OC)C#N)N)c1c(oc2=O)cccc1 > (6966) 2-amino-4-(4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile > (6966) 6 > (6966) 4 > (6966) 0 > (6966) -4.37734222412109 > (6966) 3.12482905387878 > (6966) 4 > (6966) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -4.9100 -0.4700 0.0000 C 0 0 0 0 0 0 -4.0900 0.0000 0.0000 N 0 0 0 0 0 0 -3.2700 -0.4700 0.0000 S 0 0 0 0 0 0 -3.2700 -1.4200 0.0000 O 0 0 0 0 0 0 -3.2700 0.4700 0.0000 O 0 0 0 0 0 0 -2.4500 0.0000 0.0000 C 0 0 0 0 0 0 -1.6400 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8200 0.0000 0.0000 C 0 0 0 0 0 0 -0.8200 0.9400 0.0000 C 0 0 0 0 0 0 -1.6400 1.4200 0.0000 C 0 0 0 0 0 0 -2.4500 0.9400 0.0000 C 0 0 0 0 0 0 0.8200 0.9400 0.0000 C 0 0 0 0 0 0 0.8200 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 1.6400 -0.4700 0.0000 C 0 0 0 0 0 0 2.4500 0.0000 0.0000 C 0 0 0 0 0 0 2.4500 0.9400 0.0000 C 0 0 0 0 0 0 1.6300 1.4200 0.0000 C 0 0 0 0 0 0 3.2700 -0.4700 0.0000 S 0 0 0 0 0 0 3.2700 -1.4200 0.0000 O 0 0 0 0 0 0 3.2700 0.4700 0.0000 O 0 0 0 0 0 0 4.0900 0.0000 0.0000 N 0 0 0 0 0 0 4.9100 -0.4700 0.0000 C 0 0 0 0 0 0 5.7200 0.0000 0.0000 C 0 0 0 0 0 0 6.5400 -0.4700 0.0000 O 0 0 0 0 0 0 7.3600 0.0000 0.0000 C 0 0 0 0 0 0 7.3600 0.9400 0.0000 C 0 0 0 0 0 0 5.7200 0.9400 0.0000 C 0 0 0 0 0 0 -5.7200 0.0000 0.0000 C 0 0 0 0 0 0 -5.7200 0.9400 0.0000 C 0 0 0 0 0 0 -7.3600 0.9400 0.0000 C 0 0 0 0 0 0 -7.3600 0.0000 0.0000 C 0 0 0 0 0 0 -6.5400 -0.4700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 29 1 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 2 0 19 21 2 0 19 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 28 2 0 25 26 1 0 26 27 2 0 27 28 1 0 29 30 2 0 29 33 1 0 30 31 1 0 31 32 2 0 32 33 1 0 M END > (6967) R290262 > (6967) C23H20N2O6S2 > (6967) 484.553680419922 > (6967) > (6967) 88 > (6967) G > (6967) 2 > (6967) MyriaScreenII > (6967) http://myriascreen.com/ > (6967) C(NS(=O)(=O)c1cc2c(cc1)c1c(C2)cc(cc1)S(=O)(=O)NCc1occc1)c1ccco1 > (6967) (2-furylmethyl)[(7-{[(2-furylmethyl)amino]sulfonyl}fluoren-2-yl)sulfonyl]amine > (6967) 8 > (6967) 4 > (6967) 6 > (6967) -5.61362218856812 > (6967) 5.33164834976196 > (6967) 6 > (6967) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -3.6100 2.4100 0.0000 C 0 0 0 0 0 0 -3.6100 1.4300 0.0000 C 0 0 0 0 0 0 -2.7700 0.9500 0.0000 C 0 0 0 0 0 0 -1.9200 1.4300 0.0000 C 0 0 0 0 0 0 -1.9200 2.4100 0.0000 C 0 0 0 0 0 0 -2.7700 2.9000 0.0000 C 0 0 0 0 0 0 -1.0800 2.9000 0.0000 C 0 0 0 0 0 0 -0.2300 2.4100 0.0000 C 0 0 0 0 0 0 -0.2300 1.4300 0.0000 C 0 0 0 0 0 0 -1.0800 0.9500 0.0000 C 0 0 0 0 0 0 -1.0800 -0.0300 0.0000 N 0 0 0 0 0 0 -0.2300 -0.5200 0.0000 C 0 0 0 0 0 0 -0.2300 -1.4900 0.0000 C 0 0 0 0 0 0 1.4600 -1.4900 0.0000 N 0 0 0 0 0 0 1.4600 -0.5200 0.0000 N 0 0 0 0 0 0 0.6100 -0.0300 0.0000 C 0 0 0 0 0 0 0.6100 0.9500 0.0000 C 0 0 0 0 0 0 2.3000 -0.0300 0.0000 C 0 0 0 0 0 0 2.1500 -2.1800 0.0000 C 0 0 0 0 0 0 3.1300 -2.1800 0.0000 C 0 0 0 0 0 0 3.6100 -3.0300 0.0000 C 0 0 0 0 0 0 3.1300 -3.8800 0.0000 C 0 0 0 0 0 0 2.1500 -3.8800 0.0000 C 0 0 0 0 0 0 1.6600 -3.0300 0.0000 C 0 0 0 0 0 0 -0.9200 -2.1800 0.0000 O 0 0 0 0 0 0 0.6100 2.9000 0.0000 C 0 0 0 0 0 0 -1.0800 3.8800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 27 2 0 8 9 2 0 8 26 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 13 25 2 0 14 15 1 0 14 19 1 0 15 16 1 0 15 18 1 0 16 17 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (6968) R290459 > (6968) C22H19N3O2 > (6968) 357.411865234375 > (6968) > (6968) 88 > (6968) H > (6968) 2 > (6968) MyriaScreenII > (6968) http://myriascreen.com/ > (6968) c1ccc/2c(c1)C(C(=CC2=N\c1c(n(n(c1C)C)c1ccccc1)=O)C)=O > (6968) 2,3-dimethyl-4-[(3-methyl-4-oxonaphthylidene)azamethyl]-1-phenyl-3-pyrazolin-5 -one > (6968) 5 > (6968) 4 > (6968) 0 > (6968) -4.91389656066895 > (6968) 3.85219287872314 > (6968) 2 > (6968) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 F 0 0 0 0 0 0 1.7300 0.5000 0.0000 Cl 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 1.7300 -2.5000 0.0000 N 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 3 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 M END > (6969) R290726 > (6969) C16H12ClFN2O2 > (6969) 318.734649658203 > (6969) > (6969) 88 > (6969) A > (6969) 3 > (6969) MyriaScreenII > (6969) http://myriascreen.com/ > (6969) C12=C(OC(=C(C1c1c(cccc1F)Cl)C#N)N)CCCC2=O > (6969) 2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-6,7,8-trihydrochromene-3-carbonit rile > (6969) 4 > (6969) 4 > (6969) 1 > (6969) -4.02303552627563 > (6969) 2.70073366165161 > (6969) 2 > (6969) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -2.3000 0.9100 0.0000 C 0 0 0 0 0 0 -2.3100 -0.0600 0.0000 C 0 0 0 0 0 0 -1.4600 -0.5500 0.0000 N 0 0 0 0 0 0 -0.6200 -0.0600 0.0000 C 0 0 0 0 0 0 -0.6200 0.9100 0.0000 C 0 0 0 0 0 0 -1.4600 1.4000 0.0000 C 0 0 0 0 0 0 1.0600 0.9100 0.0000 C 0 0 0 0 0 0 1.0600 -0.0600 0.0000 C 0 0 0 0 0 0 0.2200 -0.5500 0.0000 S 0 0 0 0 0 0 1.9100 -0.5500 0.0000 C 0 0 0 0 0 0 2.7500 -0.0600 0.0000 O 0 0 0 0 0 0 1.9100 -1.5200 0.0000 C 0 0 0 0 0 0 2.7500 -2.0100 0.0000 C 0 0 0 0 0 0 2.7500 -2.9800 0.0000 C 0 0 0 0 0 0 1.9100 -3.4700 0.0000 C 0 0 0 0 0 0 1.0600 -2.9800 0.0000 C 0 0 0 0 0 0 1.0600 -2.0100 0.0000 C 0 0 0 0 0 0 1.9100 1.4000 0.0000 N 0 0 0 0 0 0 -3.0700 -0.6600 0.0000 C 0 0 0 0 0 0 -4.0200 -0.4400 0.0000 C 0 0 0 0 0 0 -4.4300 0.4300 0.0000 C 0 0 0 0 0 0 -4.0100 1.3100 0.0000 C 0 0 0 0 0 0 -3.0600 1.5200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 23 1 0 2 3 2 0 2 19 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 18 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (6970) R290912 > (6970) C19H18N2OS > (6970) 322.430786132813 > (6970) > (6970) 88 > (6970) B > (6970) 3 > (6970) MyriaScreenII > (6970) http://myriascreen.com/ > (6970) c12c(nc3c(c1)c(c(s3)C(=O)c1ccccc1)N)CCCCC2 > (6970) 3-amino(5,6,7,8,9-pentahydrocyclohepta[2,1-b]thiopheno[4,5-e]pyridin-2-yl) phe nyl ketone > (6970) 3 > (6970) 4 > (6970) 1 > (6970) -5.07555961608887 > (6970) 5.30714654922485 > (6970) 1 > (6970) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -3.0000 0.0000 O 0 0 0 0 0 0 1.2900 -2.5000 0.0000 C 0 0 0 0 0 0 1.2900 -1.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.0100 0.0000 C 0 0 0 0 0 0 -0.4300 0.5100 0.0000 C 0 0 0 0 0 0 -0.4300 1.5100 0.0000 C 0 0 0 0 0 0 0.4400 2.0100 0.0000 C 0 0 0 0 0 0 1.3000 1.5100 0.0000 C 0 0 0 0 0 0 1.3000 0.5100 0.0000 C 0 0 0 0 0 0 0.4400 3.0100 0.0000 Cl 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 N 0 0 0 0 0 0 2.1600 -3.0000 0.0000 N 0 0 0 0 0 0 -1.3000 -3.0000 0.0000 N 0 0 0 0 0 0 -2.1700 -2.5100 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 O 0 0 0 0 0 0 -3.0300 -3.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 3 0 17 18 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 M END > (6971) R291056 > (6971) C14H9ClN4O3 > (6971) 316.703308105469 > (6971) > (6971) 88 > (6971) C > (6971) 3 > (6971) MyriaScreenII > (6971) http://myriascreen.com/ > (6971) c12c(OC(=C(C1c1ccc(cc1)Cl)C#N)N)[nH]c([nH]c2=O)=O > (6971) 7-amino-5-(4-chlorophenyl)-2,4-dioxo-1,3-dihydro-5H-pyrano[2,3-d]pyrimidine-6- carbonitrile > (6971) 7 > (6971) 4 > (6971) 0 > (6971) -3.21807217597961 > (6971) 0.577036798000336 > (6971) 3 > (6971) 4 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -3.0000 0.0000 O 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 3.0000 0.0000 Br 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 N 0 0 0 0 0 0 2.1700 -3.0000 0.0000 N 0 0 0 0 0 0 -1.3000 -3.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -3.0000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 3 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (6972) R296929 > (6972) C16H12BrN3O > (6972) 342.194885253906 > (6972) > (6972) 88 > (6972) D > (6972) 3 > (6972) MyriaScreenII > (6972) http://myriascreen.com/ > (6972) c12c(OC(=C(C1c1ccc(cc1)Br)C#N)N)cc(cc2)N > (6972) 2,7-diamino-4-(4-bromophenyl)-4H-chromene-3-carbonitrile > (6972) 4 > (6972) 4 > (6972) 0 > (6972) -4.14005422592163 > (6972) 3.25936770439148 > (6972) 1 > (6972) 4 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.4900 0.0000 C 0 0 0 0 0 0 -0.4300 0.9900 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.5000 0.0000 C 0 0 0 0 0 0 3.0300 2.0000 0.0000 N 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 N 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.4900 0.0000 C 0 0 0 0 0 0 -2.1700 0.9900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 14 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 3 0 12 13 3 0 14 15 1 0 15 16 2 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (6973) R297437 > (6973) C17H13N3 > (6973) 259.310424804688 > (6973) > (6973) 88 > (6973) E > (6973) 3 > (6973) MyriaScreenII > (6973) http://myriascreen.com/ > (6973) c/12c(n(ccc1=C\C=C(/C#N)C#N)CC=C)cccc2 > (6973) [2-(1-prop-2-enyl-4-hydroquinolylidene)ethylidene]methane-1,1-dicarbonitrile > (6973) 3 > (6973) 4 > (6973) 3 > (6973) -4.28771209716797 > (6973) 3.33888244628906 > (6973) 0 > (6973) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -4.4800 -0.9400 0.0000 C 0 0 0 0 0 0 -4.4800 -1.8800 0.0000 C 0 0 0 0 0 0 -2.8500 -1.8800 0.0000 C 0 0 0 0 0 0 -2.8500 -0.9400 0.0000 C 0 0 0 0 0 0 -3.6600 -0.4700 0.0000 O 0 0 0 0 0 0 -2.0400 -0.4700 0.0000 C 0 0 0 0 0 0 -1.2200 -0.9400 0.0000 C 0 0 0 0 0 0 -1.2200 -1.8800 0.0000 C 0 0 0 0 0 0 -2.0400 -2.3500 0.0000 N 0 0 0 0 0 0 -0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 0.4100 -0.9400 0.0000 S 0 0 0 0 0 0 1.2200 -0.4700 0.0000 C 0 0 0 0 0 0 1.2200 0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 0.4700 0.0000 N 0 0 0 0 0 0 2.0400 0.9400 0.0000 C 0 0 0 0 0 0 2.8500 0.4700 0.0000 C 0 0 0 0 0 0 3.6600 0.9400 0.0000 C 0 0 0 0 0 0 3.6600 1.8800 0.0000 C 0 0 0 0 0 0 2.8500 2.3500 0.0000 C 0 0 0 0 0 0 2.0400 1.8800 0.0000 C 0 0 0 0 0 0 4.4800 2.3500 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 3 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (6974) R298255 > (6974) C16H9BrN2OS > (6974) 357.230346679688 > (6974) > (6974) 88 > (6974) F > (6974) 3 > (6974) MyriaScreenII > (6974) http://myriascreen.com/ > (6974) c1ccc(o1)/C=C(/C#N)c1scc(n1)c1ccc(cc1)Br > (6974) (2E)-2-[4-(4-bromophenyl)(1,3-thiazol-2-yl)]-3-(2-furyl)prop-2-enenitrile > (6974) 3 > (6974) 4 > (6974) 2 > (6974) -4.79392910003662 > (6974) 4.68969345092773 > (6974) 1 > (6974) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.0300 1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 S 0 0 0 0 0 0 0.4300 0.5000 0.0000 N 0 0 0 0 0 0 1.3000 0.0000 0.0000 N 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 S 0 0 0 0 0 0 2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -1.5000 0.0000 O 0 0 0 0 0 0 3.0300 -2.0000 0.0000 O 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 -0.4300 1.0000 0.0000 O 0 0 0 0 0 0 -3.9000 2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 17 2 0 7 18 2 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 15 2 0 12 16 2 0 13 14 1 0 M END > (6975) R299472 > (6975) C11H16N2O4S2 > (6975) 304.39111328125 > (6975) > (6975) 88 > (6975) G > (6975) 3 > (6975) MyriaScreenII > (6975) http://myriascreen.com/ > (6975) c1(ccc(cc1)S(NN1CCS(CC1)(=O)=O)(=O)=O)C > (6975) 4-{[(4-methylphenyl)sulfonyl]amino}-1,4-thiazaperhydroine-1,1-dione > (6975) 6 > (6975) 4 > (6975) 0 > (6975) -3.11437177658081 > (6975) -0.21022467315197 > (6975) 4 > (6975) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.4200 1.8300 0.0000 C 0 0 0 0 0 0 -0.4200 0.8600 0.0000 C 0 0 0 0 0 0 0.4200 0.3800 0.0000 N 0 0 0 0 0 0 1.2500 0.8600 0.0000 C 0 0 0 0 0 0 1.2500 1.8300 0.0000 C 0 0 0 0 0 0 1.9400 2.5100 0.0000 O 0 0 0 0 0 0 2.0900 0.3800 0.0000 O 0 0 0 0 0 0 0.4200 -0.5800 0.0000 C 0 0 0 0 0 0 -0.4200 -1.0600 0.0000 N 0 0 0 0 0 0 -1.2500 -0.5800 0.0000 C 0 0 0 0 0 0 -2.0900 -1.0600 0.0000 C 0 0 0 0 0 0 -2.0900 -2.0300 0.0000 S 0 0 0 0 0 0 -1.2500 -2.5100 0.0000 C 0 0 0 0 0 0 -0.4200 -2.0300 0.0000 C 0 0 0 0 0 0 -1.2500 0.3800 0.0000 C 0 0 0 0 0 0 -2.0900 0.8600 0.0000 C 0 0 0 0 0 0 -2.0900 1.8300 0.0000 C 0 0 0 0 0 0 -1.2500 2.3100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 7 2 0 5 6 2 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (6976) R299553 > (6976) C13H14N2O2S > (6976) 262.332427978516 > (6976) > (6976) 88 > (6976) H > (6976) 3 > (6976) MyriaScreenII > (6976) http://myriascreen.com/ > (6976) c12c(N(C(C2=O)=O)CN2CCSCC2)cccc1 > (6976) 1-(1,4-thiazaperhydroin-4-ylmethyl)benzo[d]azoline-2,3-dione > (6976) 4 > (6976) 4 > (6976) 1 > (6976) -3.52739691734314 > (6976) 1.10729813575745 > (6976) 2 > (6976) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -4.3300 -1.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 N 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 S 0 0 0 0 0 0 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 1.7300 0.0000 0.0000 N 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 S 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 -1.5000 0.0000 O 0 0 0 0 0 0 -3.4600 0.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 20 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 19 2 0 17 18 1 0 M END > (6977) R299731 > (6977) C12H16N2O4S2 > (6977) 316.402130126953 > (6977) > (6977) 88 > (6977) A > (6977) 4 > (6977) MyriaScreenII > (6977) http://myriascreen.com/ > (6977) CC(Nc1ccc(cc1)S(=O)(=O)N1CCS(CC1)=O)=O > (6977) N-{4-[(1-oxo-1,4-thiazaperhydroin-4-yl)sulfonyl]phenyl}acetamide > (6977) 6 > (6977) 4 > (6977) 0 > (6977) -3.03657245635986 > (6977) -0.950303792953491 > (6977) 4 > (6977) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 S 0 0 0 0 0 0 0.8700 0.2500 0.0000 N 0 0 0 0 0 0 1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 S 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0.0000 0.7500 0.0000 O 0 0 0 0 0 0 -3.4600 1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 15 2 0 7 16 2 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (6978) R299847 > (6978) C11H16N2O2S2 > (6978) 272.392333984375 > (6978) > (6978) 88 > (6978) B > (6978) 4 > (6978) MyriaScreenII > (6978) http://myriascreen.com/ > (6978) c1(ccc(cc1)S(NN1CCSCC1)(=O)=O)C > (6978) [(4-methylphenyl)sulfonyl]-1,4-thiazaperhydroin-4-ylamine > (6978) 4 > (6978) 4 > (6978) 0 > (6978) -3.76433491706848 > (6978) 2.30059480667114 > (6978) 2 > (6978) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 S 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 S 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 O 0 0 0 0 0 0 2.6000 -1.5000 0.0000 O 0 0 0 0 0 0 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 12 18 1 0 13 14 1 0 13 16 2 0 13 17 2 0 14 15 1 0 M END > (6979) R299944 > (6979) C12H17NO4S2 > (6979) 303.4033203125 > (6979) > (6979) 88 > (6979) C > (6979) 4 > (6979) MyriaScreenII > (6979) http://myriascreen.com/ > (6979) c1c(ccc(c1)S(=O)(=O)N1CC(S(CC1)(=O)=O)C)C > (6979) 2-methyl-4-[(4-methylphenyl)sulfonyl]-1,4-thiazaperhydroine-1,1-dione > (6979) 5 > (6979) 4 > (6979) 0 > (6979) -3.77919220924377 > (6979) 1.48181128501892 > (6979) 4 > (6979) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -4.7600 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 N 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 S 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.2500 0.0000 N 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 S 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 O 0 0 0 0 0 0 0.4300 -0.7500 0.0000 O 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 10 19 2 0 10 20 2 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 14 18 1 0 15 16 1 0 16 17 1 0 M END > (6980) R299995 > (6980) C13H19N3O3S2 > (6980) 329.444274902344 > (6980) > (6980) 88 > (6980) D > (6980) 4 > (6980) MyriaScreenII > (6980) http://myriascreen.com/ > (6980) CC(Nc1ccc(cc1)S(NN1CC(SCC1)C)(=O)=O)=O > (6980) N-(4-{[(2-methyl-1,4-thiazaperhydroin-4-yl)amino]sulfonyl}phenyl)acetamide > (6980) 6 > (6980) 4 > (6980) 1 > (6980) -3.73053693771362 > (6980) 1.5911260843277 > (6980) 3 > (6980) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 S 0 0 0 0 0 0 0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 S 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 O 0 0 0 0 0 0 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 16 2 0 7 17 2 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 15 2 0 12 13 1 0 12 14 1 0 M END > (6981) R305170 > (6981) C12H17NO3S2 > (6981) 287.403930664063 > (6981) > (6981) 88 > (6981) E > (6981) 4 > (6981) MyriaScreenII > (6981) http://myriascreen.com/ > (6981) c1(ccc(cc1)S(N1CCS(C(C1)C)=O)(=O)=O)C > (6981) 2-methyl-4-[(4-methylphenyl)sulfonyl]-1,4-thiazaperhydroin-1-one > (6981) 4 > (6981) 4 > (6981) 0 > (6981) -3.81568193435669 > (6981) 1.73347461223602 > (6981) 3 > (6981) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 S 0 0 0 0 0 0 0.4300 -1.2500 0.0000 O 0 0 0 0 0 0 0.4300 0.7500 0.0000 O 0 0 0 0 0 0 1.3000 0.2500 0.0000 N 0 0 0 0 0 0 2.1700 -0.2500 0.0000 N 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 S 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 4.7600 -1.7500 0.0000 O 0 0 0 0 0 0 4.7600 -0.7500 0.0000 O 0 0 0 0 0 0 4.7600 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.7500 0.0000 N 0 0 0 0 0 0 -3.9000 1.2500 0.0000 C 0 0 0 0 0 0 -4.7600 1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 0.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 13 19 1 0 14 15 1 0 14 17 2 0 14 18 2 0 15 16 1 0 20 21 1 0 21 22 1 0 21 23 2 0 M END > (6982) R305359 > (6982) C13H19N3O5S2 > (6982) 361.443084716797 > (6982) > (6982) 88 > (6982) F > (6982) 4 > (6982) MyriaScreenII > (6982) http://myriascreen.com/ > (6982) c1(ccc(cc1)S(=O)(=O)NN1CC(S(CC1)(=O)=O)C)NC(C)=O > (6982) N-(4-{[(2-methyl-1,1-dioxo-1,4-thiazaperhydroin-4-yl)amino]sulfonyl}phenyl)ace tamide > (6982) 8 > (6982) 4 > (6982) 1 > (6982) -3.24929809570313 > (6982) -0.338626474142075 > (6982) 5 > (6982) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 S 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 O 0 0 0 0 0 0 -0.4300 0.7500 0.0000 O 0 0 0 0 0 0 0.4300 0.2500 0.0000 N 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 S 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -1.7500 0.0000 O 0 0 0 0 0 0 3.9000 -0.7500 0.0000 O 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 13 19 1 0 14 15 1 0 14 17 2 0 14 18 2 0 15 16 1 0 M END > (6983) R305375 > (6983) C12H18N2O4S2 > (6983) 318.417999267578 > (6983) > (6983) 88 > (6983) G > (6983) 4 > (6983) MyriaScreenII > (6983) http://myriascreen.com/ > (6983) c1(ccc(cc1)S(=O)(=O)NN1CC(S(CC1)(=O)=O)C)C > (6983) 2-methyl-4-{[(4-methylphenyl)sulfonyl]amino}-1,4-thiazaperhydroine-1,1-dione > (6983) 6 > (6983) 4 > (6983) 1 > (6983) -3.63679647445679 > (6983) 1.29189431667328 > (6983) 4 > (6983) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 S 0 0 0 0 0 0 0.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0.0000 0.2500 0.0000 O 0 0 0 0 0 0 0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 S 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 O 0 0 0 0 0 0 2.6000 1.7500 0.0000 O 0 0 0 0 0 0 -3.4600 1.2500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 2 0 13 17 2 0 14 15 1 0 M END > (6984) R305502 > (6984) C10H14N2O4S2 > (6984) 290.364227294922 > (6984) > (6984) 88 > (6984) H > (6984) 4 > (6984) MyriaScreenII > (6984) http://myriascreen.com/ > (6984) c1(ccc(cc1)S(=O)(=O)N1CCS(CC1)(=O)=O)N > (6984) 4-[(4-aminophenyl)sulfonyl]-1,4-thiazaperhydroine-1,1-dione > (6984) 6 > (6984) 4 > (6984) 0 > (6984) -2.66573286056519 > (6984) -1.46803545951843 > (6984) 4 > (6984) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 2.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 S 0 0 0 0 0 0 0.8700 0.7500 0.0000 N 0 0 0 0 0 0 1.7300 0.2500 0.0000 N 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.7500 0.0000 S 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0.0000 1.2500 0.0000 O 0 0 0 0 0 0 -3.4600 2.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 16 2 0 7 17 2 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 1 0 M END > (6985) R305553 > (6985) C12H18N2O2S2 > (6985) 286.419189453125 > (6985) > (6985) 88 > (6985) A > (6985) 5 > (6985) MyriaScreenII > (6985) http://myriascreen.com/ > (6985) c1(ccc(cc1)S(NN1CC(SCC1)C)(=O)=O)C > (6985) (2-methyl(1,4-thiazaperhydroin-4-yl))[(4-methylphenyl)sulfonyl]amine > (6985) 4 > (6985) 4 > (6985) 1 > (6985) -4.11803913116455 > (6985) 3.22165060043335 > (6985) 2 > (6985) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -2.2200 0.9500 0.0000 C 0 0 0 0 0 0 -2.2200 -0.0100 0.0000 C 0 0 0 0 0 0 -1.3800 -0.4900 0.0000 C 0 0 0 0 0 0 -0.5600 -0.0100 0.0000 C 0 0 0 0 0 0 -0.5500 0.9500 0.0000 C 0 0 0 0 0 0 -1.3800 1.4300 0.0000 C 0 0 0 0 0 0 0.2000 1.5500 0.0000 C 0 0 0 0 0 0 1.1400 1.3300 0.0000 S 0 0 0 0 0 0 1.5500 0.4600 0.0000 C 0 0 0 0 0 0 1.1300 -0.4000 0.0000 C 0 0 0 0 0 0 0.1900 -0.6100 0.0000 C 0 0 0 0 0 0 -0.0300 -1.5500 0.0000 O 0 0 0 0 0 0 2.6300 -1.1300 0.0000 C 0 0 0 0 0 0 3.0500 -0.2700 0.0000 C 0 0 0 0 0 0 2.5100 0.5300 0.0000 S 0 0 0 0 0 0 -3.0500 -0.4900 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 2 0 14 15 1 0 M END > (6986) R305642 > (6986) C12H7ClOS2 > (6986) 266.771667480469 > (6986) > (6986) 88 > (6986) B > (6986) 5 > (6986) MyriaScreenII > (6986) http://myriascreen.com/ > (6986) c1c(cc2c(c1)CSc1c(C2=O)ccs1)Cl > (6986) 6-chloro-9H-benzo[c]thiopheno[3,2-f]thiepin-4-one > (6986) 1 > (6986) 4 > (6986) 0 > (6986) -4.34336280822754 > (6986) 4.16584634780884 > (6986) 1 > (6986) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 N 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 O 0 0 0 0 0 0 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0.8700 -0.5000 0.0000 S 0 0 0 0 0 0 1.3900 -0.2000 0.0000 O 0 0 0 0 0 0 0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 4.3300 -2.5000 0.0000 N 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 S 0 0 0 0 0 0 -3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 24 1 0 3 4 2 0 4 5 1 0 4 13 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 24 25 1 0 M END > (6987) R305758 > (6987) C15H19N5O3S2 > (6987) 381.479766845703 > (6987) > (6987) 88 > (6987) C > (6987) 5 > (6987) MyriaScreenII > (6987) http://myriascreen.com/ > (6987) n1c(nc(c(c1)N1CCOCC1)NS(=O)(=O)c1ccc(cc1)N)SC > (6987) [(4-aminophenyl)sulfonyl](2-methylthio-5-morpholin-4-ylpyrimidin-4-yl)amine > (6987) 8 > (6987) 4 > (6987) 1 > (6987) -3.66464114189148 > (6987) 0.583742916584015 > (6987) 3 > (6987) 3 $$$$ 12131116032D http://www.chemnavigator.com 31 36 0 0 1 0 0 0 0 0999 V2000 -3.7000 0.2400 0.0000 C 0 0 0 0 0 0 -3.7000 -0.7100 0.0000 C 0 0 0 0 0 0 -2.8800 -1.1900 0.0000 C 0 0 0 0 0 0 -2.0600 -0.7100 0.0000 C 0 0 2 0 0 0 -2.0600 0.2400 0.0000 C 0 0 0 0 0 0 -2.8800 0.7100 0.0000 C 0 0 0 0 0 0 -1.2400 0.7100 0.0000 C 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -0.7100 0.0000 C 0 0 0 0 0 0 -1.2400 -1.1900 0.0000 C 0 0 0 0 0 0 -2.0600 -1.6600 0.0000 C 0 0 0 0 0 0 -2.0600 -2.6100 0.0000 O 0 0 0 0 0 0 0.4100 0.7100 0.0000 C 0 0 0 0 0 0 0.4100 1.6600 0.0000 C 0 0 0 0 0 0 -0.4100 2.1400 0.0000 C 0 0 0 0 0 0 -1.2400 1.6600 0.0000 C 0 0 2 0 0 0 -1.2400 2.3100 0.0000 H 0 0 0 0 0 0 -2.0600 2.1400 0.0000 O 0 0 0 0 0 0 0.4100 2.6100 0.0000 C 0 0 0 0 0 0 2.0500 1.6600 0.0000 C 0 0 1 0 0 0 2.0500 0.7100 0.0000 C 0 0 0 0 0 0 1.2300 0.2400 0.0000 C 0 0 0 0 0 0 2.0600 2.6000 0.0000 C 0 0 0 0 0 0 3.7000 2.6000 0.0000 C 0 0 0 0 0 0 3.7000 1.6600 0.0000 C 0 0 0 0 0 0 2.8800 1.1800 0.0000 O 0 0 0 0 0 0 4.5200 1.1800 0.0000 O 0 0 0 0 0 0 -2.0600 1.1900 0.0000 C 0 0 0 0 0 0 -1.2400 -0.2400 0.0000 C 0 0 0 0 0 0 -1.0000 0.1800 0.0000 N 0 0 0 0 0 0 -4.5200 -1.1900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 31 2 0 4 3 1 0 3 11 1 0 4 5 1 0 4 10 1 0 4 29 1 1 5 6 1 0 5 7 1 0 5 28 1 0 7 8 1 0 16 7 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 2 0 13 14 1 0 13 22 1 0 14 15 1 0 14 19 1 0 20 14 1 0 16 15 1 0 16 17 1 1 16 18 1 0 20 21 1 0 20 23 1 0 20 26 1 1 21 22 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 2 0 29 30 3 0 M END > (6988) R305847 > (6988) C24H29NO5 > (6988) 411.497985839844 > (6988) > (6988) 88 > (6988) D > (6988) 5 > (6988) MyriaScreenII > (6988) http://myriascreen.com/ > (6988) C1C(C2[C]3(C(C1)(C1C(CC3C2=O)C2C(C[C@H]1O)(C)[C]1(CC2)CCC(O1)=O)C)C#N)=O > (6988) (23S,8R,11R)-8-hydroxy-6,10-dimethyl-2,18,20-trioxospiro[3,4,5-trihydrofuran-5 ,6'-pentacyclo[10.5.1.0<2,10>.0<5,9>.0<14,18>]octadecane]-23-carbonitrile > (6988) 6 > (6988) 4 > (6988) 0 > (6988) -4.67651319503784 > (6988) 2.89276218414307 > (6988) 5 > (6988) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1100 0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 -0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 -1.2200 0.0000 S 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.7300 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 2.1100 0.7300 0.0000 O 0 0 0 0 0 0 2.9500 0.2400 0.0000 C 0 0 0 0 0 0 3.7900 0.7300 0.0000 C 0 0 0 0 0 0 4.6300 0.2400 0.0000 C 0 0 0 0 0 0 5.4800 0.7300 0.0000 C 0 0 0 0 0 0 5.4800 1.7000 0.0000 C 0 0 0 0 0 0 4.6300 2.1900 0.0000 C 0 0 0 0 0 0 3.7900 1.7000 0.0000 C 0 0 0 0 0 0 1.2600 -0.7300 0.0000 O 0 0 0 0 0 0 0.4200 -1.2200 0.0000 O 0 0 0 0 0 0 -2.9500 -1.2200 0.0000 C 0 0 0 0 0 0 -3.7900 -0.7300 0.0000 C 0 0 0 0 0 0 -3.7900 0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 0.7300 0.0000 C 0 0 0 0 0 0 -4.6300 -1.2200 0.0000 N 0 0 0 0 0 0 -5.4800 -0.7300 0.0000 O 0 0 0 0 0 0 -4.6300 -2.1900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 1 0 4 17 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 2 0 22 24 1 0 M CHG 1 22 1 M END > (6989) R306274 > (6989) C16H13N2O5S > (6989) 345.355712890625 > (6989) > (6989) 88 > (6989) E > (6989) 5 > (6989) MyriaScreenII > (6989) http://myriascreen.com/ > (6989) c12c(sc(n2CC(OCc2ccccc2)=O)=O)cc(cc1)[N+](=O)O > (6989) phenylmethyl 2-(6-nitro-2-oxo-3-hydrobenzothiazol-3-yl)acetate > (6989) 7 > (6989) 4 > (6989) 5 > (6989) -2.06826639175415 > (6989) -0.813858509063721 > (6989) 5 > (6989) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 N 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 F 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 10 12 1 0 M END > (6990) R306509 > (6990) C10H15FN2O > (6990) 198.240386962891 > (6990) > (6990) 88 > (6990) F > (6990) 5 > (6990) MyriaScreenII > (6990) http://myriascreen.com/ > (6990) n1c([nH]cc(c1)CC(CC(C)C)F)=O > (6990) 5-(2-fluoro-4-methylpentyl)-3-hydropyrimidin-2-one > (6990) 3 > (6990) 4 > (6990) 4 > (6990) -3.26691222190857 > (6990) 1.59807980060577 > (6990) 1 > (6990) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -4.5100 6.8600 0.0000 C 0 0 0 0 0 0 -5.1400 6.1200 0.0000 C 0 0 0 0 0 0 -4.8100 5.2100 0.0000 S 0 0 0 0 0 0 -3.8600 5.0400 0.0000 C 0 0 0 0 0 0 -3.2400 5.7800 0.0000 N 0 0 0 0 0 0 -2.2900 5.6100 0.0000 C 0 0 0 0 0 0 -1.4500 5.1300 0.0000 C 0 0 0 0 0 0 -1.4500 4.1600 0.0000 C 0 0 0 0 0 0 -1.7800 3.2600 0.0000 N 0 0 0 0 0 0 -1.1700 2.5200 0.0000 C 0 0 0 0 0 0 -0.8400 1.6100 0.0000 C 0 0 0 0 0 0 -0.8400 0.6500 0.0000 C 0 0 0 0 0 0 0.0000 0.1600 0.0000 C 0 0 0 0 0 0 -0.6200 5.6100 0.0000 O 0 0 0 0 0 0 -3.5300 4.1400 0.0000 O 0 0 0 0 0 0 -6.0900 6.2900 0.0000 C 0 0 0 0 0 0 -6.4100 7.2000 0.0000 C 0 0 0 0 0 0 -5.7900 7.9300 0.0000 C 0 0 0 0 0 0 -4.8400 7.7600 0.0000 C 0 0 0 0 0 0 -1.2800 0.1500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 14 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (6991) R306770 > (6991) C14H21ClN2O2S > (6991) 316.851715087891 > (6991) > (6991) 88 > (6991) G > (6991) 5 > (6991) MyriaScreenII > (6991) http://myriascreen.com/ > (6991) c12c(sc(n2CC(CNCCCC)O)=O)cccc1.Cl > (6991) 3-[3-(butylamino)-2-hydroxypropyl]-3-hydrobenzothiazol-2-one, chloride > (6991) 4 > (6991) 4 > (6991) 8 > (6991) -4.18358993530273 > (6991) 2.92864942550659 > (6991) 2 > (6991) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -1.6700 0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 S 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.8300 0.9600 0.0000 C 0 0 0 0 0 0 1.6700 0.4800 0.0000 C 0 0 0 0 0 0 2.5000 0.9600 0.0000 C 0 0 0 0 0 0 3.3400 0.4800 0.0000 C 0 0 0 0 0 0 3.3400 -0.4800 0.0000 C 0 0 0 0 0 0 2.5000 -0.9600 0.0000 C 0 0 0 0 0 0 1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 S 0 0 0 0 0 0 -2.5000 -0.9600 0.0000 C 0 0 0 0 0 0 -3.3400 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3400 0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 0.9600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (6992) R306797 > (6992) C14H11NS2 > (6992) 257.380065917969 > (6992) > (6992) 88 > (6992) H > (6992) 5 > (6992) MyriaScreenII > (6992) http://myriascreen.com/ > (6992) c12c(sc(n2Cc2ccccc2)=S)cccc1 > (6992) 3-benzyl-3-hydrobenzothiazole-2-thione > (6992) 1 > (6992) 4 > (6992) 1 > (6992) -4.57538843154907 > (6992) 4.52422618865967 > (6992) 0 > (6992) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -4.9000 -0.4700 0.0000 C 0 0 0 0 0 0 -4.9000 -1.4100 0.0000 N 0 0 0 0 0 0 -3.2600 -1.4100 0.0000 N 0 0 0 0 0 0 -3.2600 -0.4700 0.0000 C 0 0 0 0 0 0 -4.0800 0.0000 0.0000 N 0 0 0 0 0 0 -4.0800 0.9400 0.0000 C 0 0 0 0 0 0 -2.4500 0.0000 0.0000 S 0 0 0 0 0 0 -1.6300 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8200 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.4700 0.0000 N 0 0 0 0 0 0 0.8200 0.0000 0.0000 C 0 0 0 0 0 0 0.8200 0.9400 0.0000 C 0 0 0 0 0 0 0.0000 1.4100 0.0000 C 0 0 0 0 0 0 -0.8200 0.9400 0.0000 C 0 0 0 0 0 0 1.6300 -0.4700 0.0000 C 0 0 0 0 0 0 2.4500 0.0000 0.0000 S 0 0 0 0 0 0 3.2600 -0.4700 0.0000 C 0 0 0 0 0 0 3.2600 -1.4100 0.0000 N 0 0 0 0 0 0 4.9000 -1.4100 0.0000 N 0 0 0 0 0 0 4.9000 -0.4700 0.0000 C 0 0 0 0 0 0 4.0800 0.0000 0.0000 N 0 0 0 0 0 0 4.0800 0.9400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 M END > (6993) R306940 > (6993) C13H15N7S2 > (6993) 333.441284179688 > (6993) > (6993) 88 > (6993) A > (6993) 6 > (6993) MyriaScreenII > (6993) http://myriascreen.com/ > (6993) c1nnc(n1C)SCc1nc(ccc1)CSc1nncn1C > (6993) 4-methyl-3-({6-[(4-methyl(1,2,4-triazol-3-ylthio))methyl](2-pyridyl)}methylthi o)-1,2,4-triazole > (6993) 7 > (6993) 4 > (6993) 6 > (6993) -4.15284633636475 > (6993) 2.12940669059753 > (6993) 0 > (6993) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 23 0 0 1 0 0 0 0 0999 V2000 -3.9700 1.7700 0.0000 O 0 0 0 0 0 0 -3.3500 1.0300 0.0000 C 0 0 0 0 0 0 -2.5100 0.5500 0.0000 C 0 0 1 0 0 0 -2.5100 1.2000 0.0000 H 0 0 0 0 0 0 -1.6800 1.0300 0.0000 N 0 0 0 0 0 0 -0.8400 0.5500 0.0000 C 0 0 0 0 0 0 0.0000 1.0300 0.0000 C 0 0 0 0 0 0 0.4800 1.8700 0.0000 C 0 0 0 0 0 0 -0.4800 1.8700 0.0000 C 0 0 0 0 0 0 0.8400 0.5500 0.0000 C 0 0 0 0 0 0 1.6800 1.0300 0.0000 N 0 0 0 0 0 0 2.5100 -0.4200 0.0000 C 0 0 0 0 0 0 1.6800 -0.9000 0.0000 C 0 0 0 0 0 0 0.8400 -0.4200 0.0000 O 0 0 0 0 0 0 3.3500 -0.9000 0.0000 C 0 0 0 0 0 0 3.3500 -1.8700 0.0000 C 0 0 0 0 0 0 4.1900 -0.4200 0.0000 C 0 0 0 0 0 0 2.5100 -1.3900 0.0000 C 0 0 0 0 0 0 -0.8400 -0.4200 0.0000 O 0 0 0 0 0 0 -2.5100 -0.4200 0.0000 C 0 0 0 0 0 0 -3.3500 -0.9000 0.0000 C 0 0 0 0 0 0 -1.6800 -0.9000 0.0000 C 0 0 0 0 0 0 -3.3500 0.0700 0.0000 C 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 1 6 3 5 1 0 3 20 1 0 5 6 1 0 6 7 1 0 6 19 2 0 7 8 1 0 7 9 1 0 7 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 1 0 15 17 1 0 15 18 1 0 20 21 1 0 20 22 1 0 20 23 1 0 M END > (6994) R306975 > (6994) C17H32N2O3 > (6994) 312.452758789063 > (6994) > (6994) 88 > (6994) B > (6994) 6 > (6994) MyriaScreenII > (6994) http://myriascreen.com/ > (6994) OC[C@@H](NC(C(C)(C)C1=NC(CO1)[C@](C)(C)C)=O)C(C)(C)C > (6994) 2-[(4S)-4-(tert-butyl)(1,3-oxazolin-2-yl)]-N-[(1S)-1-(tert-butyl)-2-hydroxyeth yl]-2-methylpropanamide > (6994) 5 > (6994) 4 > (6994) 5 > (6994) -4.7978138923645 > (6994) 4.88735818862915 > (6994) 3 > (6994) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -2.0800 1.2000 0.0000 C 0 0 0 0 0 0 -2.0800 0.2400 0.0000 C 0 0 0 0 0 0 -1.2500 -0.2400 0.0000 S 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 1.2000 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2500 0.2400 0.0000 C 0 0 0 0 0 0 2.0800 -0.2400 0.0000 C 0 0 0 0 0 0 2.0800 -1.2000 0.0000 C 0 0 0 0 0 0 2.9200 -1.6900 0.0000 C 0 0 0 0 0 0 3.7500 -1.2000 0.0000 C 0 0 0 0 0 0 3.7500 -0.2400 0.0000 C 0 0 0 0 0 0 2.9200 0.2400 0.0000 C 0 0 0 0 0 0 -2.9200 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7500 0.2400 0.0000 C 0 0 0 0 0 0 -3.7500 1.2000 0.0000 C 0 0 0 0 0 0 -2.9200 1.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (6995) R307610 > (6995) C15H11NS > (6995) 237.325073242188 > (6995) > (6995) 88 > (6995) C > (6995) 6 > (6995) MyriaScreenII > (6995) http://myriascreen.com/ > (6995) c12c(sc(n2)/C=C\c2ccccc2)cccc1 > (6995) 2-((1E)-2-phenylvinyl)benzothiazole > (6995) 1 > (6995) 4 > (6995) 1 > (6995) -4.80624437332153 > (6995) 5.37909841537476 > (6995) 0 > (6995) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.2400 0.4800 0.0000 C 0 0 0 0 0 0 -1.2400 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4100 -0.9500 0.0000 S 0 0 0 0 0 0 0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 0.4100 0.4800 0.0000 N 0 0 0 0 0 0 1.2400 0.9500 0.0000 C 0 0 0 0 0 0 2.0600 0.4800 0.0000 C 0 0 0 0 0 0 2.8900 0.9500 0.0000 S 0 0 0 0 0 0 1.2400 -0.9500 0.0000 N 0 0 0 0 0 0 2.0600 -0.4800 0.0000 O 0 0 0 0 0 0 -2.0600 -0.9500 0.0000 C 0 0 0 0 0 0 -2.8900 -0.4800 0.0000 C 0 0 0 0 0 0 -2.8900 0.4800 0.0000 C 0 0 0 0 0 0 -2.0600 0.9500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 M END > (6996) R308374 > (6996) C9H10N2OS2 > (6996) 226.323272705078 > (6996) > (6996) 88 > (6996) D > (6996) 6 > (6996) MyriaScreenII > (6996) http://myriascreen.com/ > (6996) c12c(s\c(n2CCS)=N\O)cccc1 > (6996) 2-(2-(hydroxyimino)-3-hydrobenzothiazol-3-yl)ethane-1-thiol > (6996) 3 > (6996) 4 > (6996) 4 > (6996) -3.95269513130188 > (6996) 3.637615442276 > (6996) 1 > (6996) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.9800 0.0000 C 0 0 0 0 0 0 -0.8400 0.0100 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.8500 0.0000 0.0000 C 0 0 0 0 0 0 0.8500 0.9800 0.0000 C 0 0 0 0 0 0 1.6900 1.4600 0.0000 C 0 0 0 0 0 0 2.5300 0.9700 0.0000 C 0 0 0 0 0 0 2.5300 0.0000 0.0000 C 0 0 0 0 0 0 1.6900 -0.4800 0.0000 C 0 0 0 0 0 0 3.3700 -0.4900 0.0000 S 0 0 0 0 0 0 4.2100 0.0000 0.0000 N 0 0 0 0 0 0 5.0600 -0.4900 0.0000 C 0 0 0 0 0 0 3.3700 -1.4600 0.0000 O 0 0 0 0 0 0 3.3700 0.4900 0.0000 O 0 0 0 0 0 0 0.0000 -1.4600 0.0000 O 0 0 0 0 0 0 -1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5300 0.0100 0.0000 C 0 0 0 0 0 0 -2.5300 0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 1.4600 0.0000 C 0 0 0 0 0 0 -3.3700 -0.4800 0.0000 S 0 0 0 0 0 0 -4.2100 0.0100 0.0000 N 0 0 0 0 0 0 -5.0600 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3700 -1.4500 0.0000 O 0 0 0 0 0 0 -3.3700 0.4900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 15 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 13 2 0 10 14 2 0 11 12 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 20 23 2 0 20 24 2 0 21 22 1 0 M END > (6997) R329487 > (6997) C15H14N2O5S2 > (6997) 366.418640136719 > (6997) > (6997) 88 > (6997) E > (6997) 6 > (6997) MyriaScreenII > (6997) http://myriascreen.com/ > (6997) c12c(C(c3c2ccc(c3)S(NC)(=O)=O)=O)cc(cc1)S(NC)(=O)=O > (6997) 2,7-bis[(methylamino)sulfonyl]fluoren-9-one > (6997) 7 > (6997) 4 > (6997) 2 > (6997) -3.6455225944519 > (6997) 0.703485071659088 > (6997) 5 > (6997) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.6600 -0.2400 0.0000 S 0 0 0 0 0 0 -2.5000 0.2400 0.0000 C 0 0 0 0 0 0 -2.5000 1.2000 0.0000 N 0 0 0 0 0 0 -0.8400 1.2000 0.0000 N 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.8300 0.2400 0.0000 S 0 0 0 0 0 0 1.6600 -0.2400 0.0000 C 0 0 0 0 0 0 1.6600 -1.2000 0.0000 C 0 0 0 0 0 0 2.5000 -1.6800 0.0000 C 0 0 0 0 0 0 3.3300 -1.2000 0.0000 C 0 0 0 0 0 0 3.3300 -0.2400 0.0000 C 0 0 0 0 0 0 2.5000 0.2400 0.0000 C 0 0 0 0 0 0 2.5000 1.2000 0.0000 N 0 0 0 0 0 0 3.3300 1.6800 0.0000 O 0 0 0 0 0 0 1.6600 1.6800 0.0000 O 0 0 0 0 0 0 -3.3300 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 17 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 M CHG 2 14 1 15 -1 M END > (6998) R333786 > (6998) C9H8N4O2S2 > (6998) 268.320281982422 > (6998) > (6998) 88 > (6998) F > (6998) 6 > (6998) MyriaScreenII > (6998) http://myriascreen.com/ > (6998) s1c(nnc1NSc1ccccc1[N+]([O-])=O)C > (6998) (5-methyl(1,3,4-thiadiazol-2-yl))(2-nitrophenylthio)amine > (6998) 6 > (6998) 4 > (6998) 2 > (6998) -4.02752876281738 > (6998) 3.53085803985596 > (6998) 2 > (6998) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 0.2300 -0.7300 0.0000 O 0 0 0 0 0 0 -0.6200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.6200 0.7400 0.0000 N 0 0 0 0 0 0 1.0700 0.7400 0.0000 C 0 0 0 0 0 0 1.0700 -0.2400 0.0000 C 0 0 0 0 0 0 1.9200 -0.7300 0.0000 N 0 0 0 0 0 0 1.9200 -1.7200 0.0000 C 0 0 0 0 0 0 2.7700 -2.2000 0.0000 C 0 0 0 0 0 0 3.6200 -1.7200 0.0000 O 0 0 0 0 0 0 3.6200 -0.7400 0.0000 C 0 0 0 0 0 0 2.7700 -0.2500 0.0000 C 0 0 0 0 0 0 1.9200 1.2300 0.0000 S 0 0 0 0 0 0 1.9200 2.2000 0.0000 O 0 0 0 0 0 0 1.9200 0.2500 0.0000 O 0 0 0 0 0 0 2.9000 1.2300 0.0000 C 0 0 0 0 0 0 3.3900 0.3700 0.0000 C 0 0 0 0 0 0 4.3700 0.3700 0.0000 C 0 0 0 0 0 0 4.8600 1.2200 0.0000 C 0 0 0 0 0 0 4.3700 2.0700 0.0000 C 0 0 0 0 0 0 3.3900 2.0700 0.0000 C 0 0 0 0 0 0 -1.4700 -0.7300 0.0000 C 0 0 0 0 0 0 -1.4700 -1.7100 0.0000 C 0 0 0 0 0 0 -0.6200 -2.2000 0.0000 C 0 0 0 0 0 0 -0.6200 -3.1800 0.0000 C 0 0 0 0 0 0 -1.4700 -3.6700 0.0000 C 0 0 0 0 0 0 -2.3200 -3.1800 0.0000 C 0 0 0 0 0 0 -2.3200 -2.2000 0.0000 C 0 0 0 0 0 0 -3.1600 -1.7100 0.0000 C 0 0 0 0 0 0 -4.0100 -2.2000 0.0000 C 0 0 0 0 0 0 -4.0100 -3.1800 0.0000 C 0 0 0 0 0 0 -3.1600 -3.6700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 21 1 0 3 4 1 0 4 5 2 0 4 12 1 0 5 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 26 31 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 M END > (6999) R334715 > (6999) C24H22N2O4S > (6999) 434.515747070313 > (6999) > (6999) 88 > (6999) G > (6999) 6 > (6999) MyriaScreenII > (6999) http://myriascreen.com/ > (6999) o1c(nc(c1N1CCOCC1)S(=O)(=O)c1ccccc1)Cc1cccc2c1cccc2 > (6999) 5-morpholin-4-yl-2-(naphthylmethyl)-4-(phenylsulfonyl)-1,3-oxazole > (6999) 6 > (6999) 4 > (6999) 3 > (6999) -5.57149744033813 > (6999) 4.90946340560913 > (6999) 4 > (6999) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.1600 0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 -1.2900 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.2900 1.0000 0.0000 C 0 0 0 0 0 0 -1.2900 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 O 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 0.4400 -1.0000 0.0000 O 0 0 0 0 0 0 -1.2900 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 0.4400 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 16 1 0 12 13 2 0 13 14 1 0 14 15 2 0 19 20 1 0 20 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (7000) R337358 > (7000) C19H18N2O4 > (7000) 338.363006591797 > (7000) > (7000) 88 > (7000) H > (7000) 6 > (7000) MyriaScreenII > (7000) http://myriascreen.com/ > (7000) c12c(n(c(c(c1O)C(Nc1c(cccc1)O)=O)=O)CCC)cccc2 > (7000) (4-hydroxy-2-oxo-1-propyl(3-hydroquinolyl))-N-(2-hydroxyphenyl)carboxamide > (7000) 6 > (7000) 4 > (7000) 5 > (7000) -4.34994506835938 > (7000) 3.64271283149719 > (7000) 4 > (7000) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.9100 -0.6400 0.0000 C 0 0 0 0 0 0 -2.4200 -1.5000 0.0000 O 0 0 0 0 0 0 -0.9200 -0.6400 0.0000 N 0 0 0 0 0 0 -0.0300 -0.1300 0.0000 C 0 0 0 0 0 0 0.8300 -0.6200 0.0000 C 0 0 0 0 0 0 1.7000 -0.1300 0.0000 C 0 0 0 0 0 0 2.5800 -0.6400 0.0000 C 0 0 0 0 0 0 3.4400 -0.1300 0.0000 O 0 0 0 0 0 0 3.4400 0.8600 0.0000 C 0 0 0 0 0 0 4.3100 1.3600 0.0000 C 0 0 0 0 0 0 2.5800 -1.6200 0.0000 O 0 0 0 0 0 0 1.7000 0.8800 0.0000 C 0 0 0 0 0 0 0.8300 1.3600 0.0000 C 0 0 0 0 0 0 -0.0300 0.8800 0.0000 C 0 0 0 0 0 0 -2.5700 -0.0400 0.0000 N 0 0 0 0 0 0 -3.5200 -0.3700 0.0000 C 0 0 0 0 0 0 -4.3100 0.2700 0.0000 C 0 0 0 0 0 0 -4.1300 1.3000 0.0000 O 0 0 0 0 0 0 -3.1700 1.6200 0.0000 C 0 0 0 0 0 0 -2.3900 0.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 15 1 0 3 4 1 0 4 5 2 0 4 14 1 0 5 6 1 0 6 7 1 0 6 12 2 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 1 0 12 13 1 0 13 14 2 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (7001) ST044136 > (7001) C14H18N2O4 > (7001) 278.308013916016 > (7001) > (7001) 88 > (7001) A > (7001) 7 > (7001) MyriaScreenII > (7001) http://myriascreen.com/ > (7001) C(N1CCOCC1)(Nc1cc(C(=O)OCC)ccc1)=O > (7001) ethyl 3-(morpholin-4-ylcarbonylamino)benzoate > (7001) 6 > (7001) 4 > (7001) 3 > (7001) -4.05330801010132 > (7001) 2.96507668495178 > (7001) 4 > (7001) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.9900 0.3200 0.0000 C 0 0 0 0 0 0 2.7900 -0.2400 0.0000 C 0 0 0 0 0 0 3.6000 0.3600 0.0000 C 0 0 0 0 0 0 4.5900 0.0600 0.0000 C 0 0 0 0 0 0 3.2800 1.2800 0.0000 O 0 0 0 0 0 0 2.3000 1.2800 0.0000 N 0 0 0 0 0 0 1.0300 0.0400 0.0000 N 0 0 0 0 0 0 0.0300 0.0400 0.0000 C 0 0 0 0 0 0 -0.6300 -0.7000 0.0000 C 0 0 0 0 0 0 -1.6600 -0.5300 0.0000 C 0 0 0 0 0 0 -2.3100 -1.2800 0.0000 C 0 0 0 0 0 0 -3.3000 -1.0500 0.0000 C 0 0 0 0 0 0 -3.6000 -0.1100 0.0000 C 0 0 0 0 0 0 -2.9200 0.6100 0.0000 C 0 0 0 0 0 0 -1.9500 0.4000 0.0000 C 0 0 0 0 0 0 -4.5900 0.1100 0.0000 Cl 0 0 0 0 0 0 -0.4700 0.9200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 7 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (7002) ST044156 > (7002) C12H11ClN2O2 > (7002) 250.684326171875 > (7002) > (7002) 88 > (7002) B > (7002) 7 > (7002) MyriaScreenII > (7002) http://myriascreen.com/ > (7002) c1(noc(c1)C)NC(=O)Cc1ccc(cc1)Cl > (7002) 2-(4-chlorophenyl)-N-(5-methylisoxazol-3-yl)acetamide > (7002) 4 > (7002) 4 > (7002) 1 > (7002) -3.84414339065552 > (7002) 2.94998073577881 > (7002) 2 > (7002) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -5.7000 0.6500 0.0000 C 0 0 0 0 0 0 -4.7900 1.1500 0.0000 C 0 0 0 0 0 0 -3.9300 0.6000 0.0000 C 0 0 0 0 0 0 -3.9700 -0.3900 0.0000 C 0 0 0 0 0 0 -4.8800 -0.8600 0.0000 C 0 0 0 0 0 0 -5.7200 -0.3300 0.0000 C 0 0 0 0 0 0 -3.1100 -0.9200 0.0000 C 0 0 0 0 0 0 -2.2000 -0.4500 0.0000 C 0 0 0 0 0 0 -1.3500 -0.9800 0.0000 C 0 0 0 0 0 0 -0.3500 -0.9800 0.0000 N 0 0 0 0 0 0 0.5300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3900 -1.0000 0.0000 C 0 0 0 0 0 0 2.2700 -0.5400 0.0000 C 0 0 0 0 0 0 3.1300 -1.0000 0.0000 C 0 0 0 0 0 0 4.0000 -0.5400 0.0000 C 0 0 0 0 0 0 4.0000 0.4700 0.0000 C 0 0 0 0 0 0 3.1300 0.9600 0.0000 C 0 0 0 0 0 0 2.2700 0.5000 0.0000 C 0 0 0 0 0 0 4.8600 0.9900 0.0000 S 0 0 0 0 0 0 5.3700 0.1200 0.0000 N 0 0 0 0 0 0 5.7200 1.5000 0.0000 O 0 0 0 0 0 0 4.3400 1.8600 0.0000 O 0 0 0 0 0 0 -1.6200 -1.8600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 23 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 19 21 2 0 19 22 2 0 M END > (7003) ST044167 > (7003) C17H20N2O3S > (7003) 332.423492431641 > (7003) > (7003) 88 > (7003) C > (7003) 7 > (7003) MyriaScreenII > (7003) http://myriascreen.com/ > (7003) c1ccc(CCC(NCCc2ccc(S(=O)(=O)N)cc2)=O)cc1 > (7003) 3-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]propanamide > (7003) 5 > (7003) 4 > (7003) 4 > (7003) -3.96665573120117 > (7003) 2.08038687705994 > (7003) 3 > (7003) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -0.9100 -1.1900 0.0000 C 0 0 0 0 0 0 -1.9300 -0.7700 0.0000 C 0 0 0 0 0 0 -2.2400 0.1000 0.0000 C 0 0 0 0 0 0 -1.6100 0.9000 0.0000 C 0 0 0 0 0 0 -1.9200 1.8900 0.0000 C 0 0 0 0 0 0 -2.9100 2.0600 0.0000 C 0 0 0 0 0 0 -3.5500 1.2700 0.0000 C 0 0 0 0 0 0 -3.1900 0.3100 0.0000 C 0 0 0 0 0 0 -2.5400 -1.5500 0.0000 C 0 0 0 0 0 0 -3.5500 -1.3500 0.0000 C 0 0 0 0 0 0 -1.1600 -2.0600 0.0000 O 0 0 0 0 0 0 0.0800 -1.1900 0.0000 N 0 0 0 0 0 0 0.9600 -0.6800 0.0000 C 0 0 0 0 0 0 1.8100 -1.1900 0.0000 C 0 0 0 0 0 0 2.7000 -0.6800 0.0000 O 0 0 0 0 0 0 3.5500 -1.1500 0.0000 C 0 0 0 0 0 0 0.9600 0.3100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 M END > (7004) ST044171 > (7004) C14H21NO2 > (7004) 235.326278686523 > (7004) > (7004) 88 > (7004) D > (7004) 7 > (7004) MyriaScreenII > (7004) http://myriascreen.com/ > (7004) C(NC(COC)C)(C(c1ccccc1)CC)=O > (7004) N-(2-methoxy-isopropyl)-2-phenylbutanamide > (7004) 3 > (7004) 4 > (7004) 5 > (7004) -4.15162897109985 > (7004) 3.64196491241455 > (7004) 2 > (7004) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 1.0000 0.4300 0.0000 C 0 0 0 0 0 0 0.5000 -0.4300 0.0000 C 0 0 0 0 0 0 1.0000 -1.3000 0.0000 O 0 0 0 0 0 0 -0.5000 -0.4300 0.0000 N 0 0 0 0 0 0 -1.0000 -1.3000 0.0000 C 0 0 0 0 0 0 -0.5000 -2.1700 0.0000 C 0 0 0 0 0 0 -2.0000 -1.3000 0.0000 C 0 0 0 0 0 0 -2.5000 -2.1700 0.0000 O 0 0 0 0 0 0 -3.5000 -2.1700 0.0000 C 0 0 0 0 0 0 2.0000 0.4400 0.0000 C 0 0 0 0 0 0 2.5000 1.3000 0.0000 C 0 0 0 0 0 0 1.9900 2.1700 0.0000 C 0 0 0 0 0 0 0.9900 2.1600 0.0000 C 0 0 0 0 0 0 0.5000 1.3000 0.0000 C 0 0 0 0 0 0 0.4900 3.0300 0.0000 Cl 0 0 0 0 0 0 2.5000 -0.4300 0.0000 O 0 0 0 0 0 0 2.0100 -1.3000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 14 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 16 17 1 0 M END > (7005) ST044181 > (7005) C12H16ClNO3 > (7005) 257.716674804688 > (7005) > (7005) 88 > (7005) E > (7005) 7 > (7005) MyriaScreenII > (7005) http://myriascreen.com/ > (7005) c1(C(NC(COC)C)=O)c(ccc(c1)Cl)OC > (7005) (5-chloro-2-methoxyphenyl)-N-(2-methoxy-isopropyl)carboxamide > (7005) 4 > (7005) 4 > (7005) 5 > (7005) -3.71072292327881 > (7005) 2.31290674209595 > (7005) 3 > (7005) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.9300 -0.1800 0.0000 C 0 0 0 0 0 0 -1.9200 0.2000 0.0000 C 0 0 0 0 0 0 -2.0200 1.2200 0.0000 C 0 0 0 0 0 0 -2.8700 1.6700 0.0000 C 0 0 0 0 0 0 -2.9500 2.6800 0.0000 C 0 0 0 0 0 0 -2.1700 3.2300 0.0000 C 0 0 0 0 0 0 -1.2700 2.7900 0.0000 C 0 0 0 0 0 0 -1.2000 1.7800 0.0000 C 0 0 0 0 0 0 -2.7500 -0.2500 0.0000 S 0 0 0 0 0 0 -2.6900 -1.2400 0.0000 C 0 0 0 0 0 0 -1.8600 -1.6700 0.0000 C 0 0 0 0 0 0 -1.7800 -2.6800 0.0000 C 0 0 0 0 0 0 -2.6000 -3.2300 0.0000 C 0 0 0 0 0 0 -3.4700 -2.8000 0.0000 C 0 0 0 0 0 0 -3.5400 -1.7600 0.0000 C 0 0 0 0 0 0 -1.0400 -0.5600 0.0000 O 0 0 0 0 0 0 0.0700 -0.1800 0.0000 N 0 0 0 0 0 0 0.9500 -0.7000 0.0000 C 0 0 0 0 0 0 1.8000 -0.1800 0.0000 C 0 0 0 0 0 0 2.6800 -0.7000 0.0000 O 0 0 0 0 0 0 3.5400 -0.2100 0.0000 C 0 0 0 0 0 0 0.9500 -1.6800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 17 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 17 18 1 0 18 19 1 0 18 22 1 0 19 20 1 0 20 21 1 0 M END > (7006) ST044184 > (7006) C18H21NO2S > (7006) 315.436279296875 > (7006) > (7006) 88 > (7006) F > (7006) 7 > (7006) MyriaScreenII > (7006) http://myriascreen.com/ > (7006) C(C(Sc1ccccc1)c1ccccc1)(NC(COC)C)=O > (7006) N-(2-methoxy-isopropyl)-2-phenyl-2-phenylthioacetamide > (7006) 3 > (7006) 4 > (7006) 5 > (7006) -4.81195497512817 > (7006) 4.57836866378784 > (7006) 2 > (7006) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 0.5000 -2.1000 0.0000 C 0 0 0 0 0 0 0.0000 -2.9600 0.0000 C 0 0 0 0 0 0 0.8600 -3.4700 0.0000 C 0 0 0 0 0 0 0.8600 -4.4700 0.0000 C 0 0 0 0 0 0 -0.5100 -3.8300 0.0000 C 0 0 0 0 0 0 -0.8700 -2.4600 0.0000 C 0 0 0 0 0 0 1.4900 -2.1000 0.0000 O 0 0 0 0 0 0 0.0000 -1.2300 0.0000 N 0 0 0 0 0 0 0.5000 -0.3600 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.5000 1.3700 0.0000 C 0 0 0 0 0 0 0.0000 2.2400 0.0000 C 0 0 0 0 0 0 -1.0000 2.2400 0.0000 O 0 0 0 0 0 0 -1.5000 3.1000 0.0000 C 0 0 0 0 0 0 -2.5000 3.1000 0.0000 C 0 0 0 0 0 0 0.5000 3.1000 0.0000 O 0 0 0 0 0 0 1.5000 1.3700 0.0000 C 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 1.5000 -0.3600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 1 0 2 5 1 0 2 6 1 0 3 4 1 0 8 9 1 0 9 10 2 0 9 19 1 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 1 0 17 18 1 0 18 19 2 0 M END > (7007) ST044190 > (7007) C15H21NO3 > (7007) 263.336669921875 > (7007) > (7007) 88 > (7007) G > (7007) 7 > (7007) MyriaScreenII > (7007) http://myriascreen.com/ > (7007) C(Nc1cc(C(=O)OCC)ccc1)(C(CC)(C)C)=O > (7007) ethyl 3-(2,2-dimethylbutanoylamino)benzoate > (7007) 4 > (7007) 4 > (7007) 5 > (7007) -4.6747899055481 > (7007) 5.18841123580933 > (7007) 3 > (7007) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 1.9200 -0.4900 0.0000 C 0 0 0 0 0 0 1.9200 0.3000 0.0000 N 0 0 0 0 0 0 3.4700 0.3000 0.0000 N 0 0 0 0 0 0 3.4700 -0.4900 0.0000 C 0 0 0 0 0 0 4.3000 -1.0200 0.0000 C 0 0 0 0 0 0 2.7000 -0.9800 0.0000 S 0 0 0 0 0 0 0.9400 -0.8700 0.0000 N 0 0 0 0 0 0 -0.0500 -0.8700 0.0000 C 0 0 0 0 0 0 -0.9400 -0.3500 0.0000 C 0 0 0 0 0 0 -1.5400 -1.1400 0.0000 C 0 0 0 0 0 0 -1.3400 0.5600 0.0000 O 0 0 0 0 0 0 -2.3000 0.6800 0.0000 C 0 0 0 0 0 0 -2.7000 1.6100 0.0000 C 0 0 0 0 0 0 -3.7000 1.7400 0.0000 C 0 0 0 0 0 0 -4.3000 0.9400 0.0000 C 0 0 0 0 0 0 -3.8900 0.0200 0.0000 C 0 0 0 0 0 0 -2.8900 -0.0800 0.0000 C 0 0 0 0 0 0 -0.6000 -1.7400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 7 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (7008) ST044212 > (7008) C12H13N3O2S > (7008) 263.320251464844 > (7008) > (7008) 88 > (7008) H > (7008) 7 > (7008) MyriaScreenII > (7008) http://myriascreen.com/ > (7008) c1(sc(C)nn1)NC(C(Oc1ccccc1)C)=O > (7008) N-(5-methyl(1,3,4-thiadiazol-2-yl))-2-phenoxypropanamide > (7008) 5 > (7008) 4 > (7008) 2 > (7008) -3.69462585449219 > (7008) 2.08687305450439 > (7008) 2 > (7008) 1 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 -0.2900 0.1300 0.0000 C 0 0 0 0 0 0 0.3400 0.8700 0.0000 C 0 0 0 0 0 0 1.2700 0.4600 0.0000 C 0 0 0 0 0 0 1.1600 -0.5000 0.0000 N 0 0 0 0 0 0 1.9300 -1.1800 0.0000 C 0 0 0 0 0 0 0.1900 -0.7200 0.0000 N 0 0 0 0 0 0 -1.3300 0.2300 0.0000 C 0 0 0 0 0 0 -1.9300 -0.5500 0.0000 O 0 0 0 0 0 0 -1.7400 1.1800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 7 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 1 0 7 8 2 0 7 9 1 0 M END > (7009) ST044226 > (7009) C5H6N2O2 > (7009) 126.114921569824 > (7009) > (7009) 88 > (7009) A > (7009) 8 > (7009) MyriaScreenII > (7009) http://myriascreen.com/ > (7009) c1(nn(C)cc1)C(=O)O > (7009) 1-methylpyrazole-3-carboxylic acid > (7009) 4 > (7009) 4 > (7009) 2 > (7009) -2.41309595108032 > (7009) 0.379331588745117 > (7009) 2 > (7009) 1 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 -0.3600 -0.0600 0.0000 C 0 0 0 0 0 0 0.6300 -0.0600 0.0000 C 0 0 0 0 0 0 0.9800 -0.9800 0.0000 N 0 0 0 0 0 0 1.9400 -1.2300 0.0000 C 0 0 0 0 0 0 0.1700 -1.6100 0.0000 N 0 0 0 0 0 0 -0.6600 -1.0400 0.0000 C 0 0 0 0 0 0 -0.9300 0.7600 0.0000 C 0 0 0 0 0 0 -1.9400 0.6600 0.0000 O 0 0 0 0 0 0 -0.4500 1.6100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 7 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 7 8 2 0 7 9 1 0 M END > (7010) ST044231 > (7010) C5H6N2O2 > (7010) 126.114921569824 > (7010) > (7010) 88 > (7010) B > (7010) 8 > (7010) MyriaScreenII > (7010) http://myriascreen.com/ > (7010) c1(cn(C)nc1)C(=O)O > (7010) 1-methylpyrazole-4-carboxylic acid > (7010) 4 > (7010) 4 > (7010) 2 > (7010) -2.33295726776123 > (7010) 9.69416201114655E-02 > (7010) 2 > (7010) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.3200 0.2000 0.0000 C 0 0 0 0 0 0 -2.3200 -0.8100 0.0000 C 0 0 0 0 0 0 -1.4400 -1.3400 0.0000 O 0 0 0 0 0 0 -3.1900 -1.3100 0.0000 N 0 0 0 0 0 0 -3.1900 -2.3000 0.0000 C 0 0 0 0 0 0 -4.0600 -0.8100 0.0000 C 0 0 0 0 0 0 -4.9400 -1.3100 0.0000 O 0 0 0 0 0 0 -4.0600 0.2000 0.0000 N 0 0 0 0 0 0 -3.1900 0.7100 0.0000 C 0 0 0 0 0 0 -3.1900 1.7500 0.0000 O 0 0 0 0 0 0 -4.9200 0.6900 0.0000 C 0 0 0 0 0 0 -1.4400 0.7400 0.0000 C 0 0 0 0 0 0 -0.5700 0.2400 0.0000 C 0 0 0 0 0 0 -0.5400 -0.7700 0.0000 C 0 0 0 0 0 0 0.4000 -1.0700 0.0000 C 0 0 0 0 0 0 0.9700 -0.2700 0.0000 C 0 0 0 0 0 0 1.9700 -0.2700 0.0000 C 0 0 0 0 0 0 2.4400 0.5900 0.0000 C 0 0 0 0 0 0 3.4400 0.5900 0.0000 C 0 0 0 0 0 0 3.9500 1.4400 0.0000 C 0 0 0 0 0 0 3.4400 2.3000 0.0000 O 0 0 0 0 0 0 4.9200 1.3900 0.0000 O 0 0 0 0 0 0 3.9500 -0.2700 0.0000 C 0 0 0 0 0 0 3.4400 -1.1100 0.0000 C 0 0 0 0 0 0 2.4700 -1.1300 0.0000 C 0 0 0 0 0 0 4.9400 -0.2700 0.0000 O 0 0 0 0 0 0 0.4000 0.5400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 12 2 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 11 1 0 9 10 2 0 12 13 1 0 13 14 2 0 13 27 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 27 1 0 17 18 1 0 17 25 2 0 18 19 2 0 19 20 1 0 19 23 1 0 20 21 2 0 20 22 1 0 23 24 2 0 23 26 1 0 24 25 1 0 M END > (7011) ST044269 > (7011) C18H14N2O7 > (7011) 370.318450927734 > (7011) > (7011) 88 > (7011) C > (7011) 8 > (7011) MyriaScreenII > (7011) http://myriascreen.com/ > (7011) C1(/C(N(C)C(N(C1=O)C)=O)=O)=C/c1oc(c2cc(C(=O)O)c(cc2)O)cc1 > (7011) 5-{5-[(1,3-dimethyl-2,4,6-trioxo(1,3-dihydropyrimidin-5-ylidene))methyl](2-fur yl)}-2-hydroxybenzoic acid > (7011) 9 > (7011) 4 > (7011) 5 > (7011) -3.96614289283752 > (7011) 2.04464673995972 > (7011) 7 > (7011) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.2000 1.2300 0.0000 N 0 0 0 0 0 0 -0.6000 1.8200 0.0000 C 0 0 0 0 0 0 -0.3000 2.7700 0.0000 C 0 0 0 0 0 0 0.7000 2.7700 0.0000 C 0 0 0 0 0 0 1.0200 1.8200 0.0000 C 0 0 0 0 0 0 1.9700 1.5100 0.0000 C 0 0 0 0 0 0 2.7100 2.1800 0.0000 C 0 0 0 0 0 0 3.6600 1.8800 0.0000 C 0 0 0 0 0 0 3.8700 0.8900 0.0000 O 0 0 0 0 0 0 4.4000 2.5500 0.0000 O 0 0 0 0 0 0 -1.5500 1.5000 0.0000 C 0 0 0 0 0 0 -2.3000 2.1700 0.0000 C 0 0 0 0 0 0 -3.2400 1.8500 0.0000 C 0 0 0 0 0 0 -3.4500 0.8800 0.0000 C 0 0 0 0 0 0 -2.6900 0.2100 0.0000 C 0 0 0 0 0 0 -1.7500 0.5300 0.0000 C 0 0 0 0 0 0 -4.4000 0.5600 0.0000 Br 0 0 0 0 0 0 0.2100 0.2300 0.0000 C 0 0 0 0 0 0 1.0900 -0.2500 0.0000 C 0 0 0 0 0 0 1.1100 -1.2600 0.0000 C 0 0 0 0 0 0 0.2500 -1.7700 0.0000 C 0 0 0 0 0 0 -0.6200 -1.2900 0.0000 C 0 0 0 0 0 0 -0.6400 -0.2800 0.0000 C 0 0 0 0 0 0 0.2700 -2.7700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 M END > (7012) ST044395 > (7012) C19H16BrNO3 > (7012) 386.244995117188 > (7012) > (7012) 88 > (7012) D > (7012) 8 > (7012) MyriaScreenII > (7012) http://myriascreen.com/ > (7012) n1(c(ccc1CCC(=O)O)c1ccc(cc1)Br)c1ccc(cc1)O > (7012) 3-[5-(4-bromophenyl)-1-(4-hydroxyphenyl)pyrrol-2-yl]propanoic acid > (7012) 4 > (7012) 4 > (7012) 5 > (7012) -5.03328990936279 > (7012) 5.79268312454224 > (7012) 3 > (7012) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 2.1600 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 N 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -1.5000 0.0000 C 0 0 0 0 0 0 4.7600 -1.0000 0.0000 O 0 0 0 0 0 0 4.7600 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 1.2900 0.0000 0.0000 C 0 0 0 0 0 0 0.4200 0.5000 0.0000 C 0 0 0 0 0 0 -0.4400 -0.0100 0.0000 C 0 0 0 0 0 0 -0.4400 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3100 -1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0400 -1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.0100 0.0000 C 0 0 0 0 0 0 -2.1700 -0.0100 0.0000 C 0 0 0 0 0 0 -1.3100 0.5000 0.0000 C 0 0 0 0 0 0 2.1600 1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 20 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 19 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 15 17 1 0 18 19 2 0 M END > (7013) ST044465 > (7013) C17H23NO2 > (7013) 273.375152587891 > (7013) > (7013) 88 > (7013) E > (7013) 8 > (7013) MyriaScreenII > (7013) http://myriascreen.com/ > (7013) C(N1CCOCC1)(/C=C\c1ccc(cc1)CC(C)C)=O > (7013) (2E)-3-[4-(2-methylpropyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one > (7013) 3 > (7013) 4 > (7013) 2 > (7013) -4.5268611907959 > (7013) 3.83431315422058 > (7013) 2 > (7013) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -4.3100 0.5100 0.0000 C 0 0 0 0 0 0 -3.4500 1.0100 0.0000 C 0 0 0 0 0 0 -2.5800 0.5100 0.0000 C 0 0 0 0 0 0 -1.7200 1.0100 0.0000 C 0 0 0 0 0 0 -0.8500 0.5100 0.0000 C 0 0 0 0 0 0 0.0200 1.0100 0.0000 C 0 0 0 0 0 0 0.8800 0.5100 0.0000 N 0 0 0 0 0 0 1.7400 1.0100 0.0000 C 0 0 0 0 0 0 2.6100 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 N 0 0 0 0 0 0 3.4700 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 4.3200 -2.5000 0.0000 C 0 0 0 0 0 0 5.1900 -2.0100 0.0000 C 0 0 0 0 0 0 5.1900 -1.0000 0.0000 C 0 0 0 0 0 0 4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 6.0600 -2.5100 0.0000 F 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0200 2.0100 0.0000 O 0 0 0 0 0 0 -2.5800 -0.4900 0.0000 C 0 0 0 0 0 0 -3.4500 -0.9900 0.0000 C 0 0 0 0 0 0 -4.3100 -0.4900 0.0000 C 0 0 0 0 0 0 -5.1800 -0.9900 0.0000 O 0 0 0 0 0 0 -6.0500 -0.4900 0.0000 C 0 0 0 0 0 0 -3.4500 2.0100 0.0000 O 0 0 0 0 0 0 -2.5800 2.5100 0.0000 C 0 0 0 0 0 0 -5.1800 1.0100 0.0000 O 0 0 0 0 0 0 -5.2000 2.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 23 2 0 1 28 1 0 2 3 2 0 2 26 1 0 3 4 1 0 3 21 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 20 2 0 7 8 1 0 7 19 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 18 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 18 19 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 26 27 1 0 28 29 1 0 M END > (7014) ST044469 > (7014) C22H25FN2O4 > (7014) 400.449981689453 > (7014) > (7014) 88 > (7014) F > (7014) 8 > (7014) MyriaScreenII > (7014) http://myriascreen.com/ > (7014) c1(c(c(/C=C\C(N2CCN(CC2)c2ccc(cc2)F)=O)ccc1OC)OC)OC > (7014) (2E)-1-[4-(4-fluorophenyl)piperazinyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-o ne > (7014) 6 > (7014) 4 > (7014) 5 > (7014) -5.0970606803894 > (7014) 4.19582080841064 > (7014) 4 > (7014) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.4500 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2600 0.0000 N 0 0 0 0 0 0 -2.1700 0.2400 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2700 0.0000 C 0 0 0 0 0 0 -3.9000 0.2100 0.0000 C 0 0 0 0 0 0 -3.9100 1.2200 0.0000 C 0 0 0 0 0 0 -3.0500 1.7200 0.0000 C 0 0 0 0 0 0 -2.1800 1.2400 0.0000 C 0 0 0 0 0 0 -4.7800 1.7100 0.0000 Br 0 0 0 0 0 0 -4.7600 -0.2900 0.0000 C 0 0 0 0 0 0 -0.4500 1.2500 0.0000 O 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2900 0.2700 0.0000 S 0 0 0 0 0 0 2.1600 -0.2300 0.0000 C 0 0 0 0 0 0 3.0200 0.2900 0.0000 C 0 0 0 0 0 0 3.8900 -0.2000 0.0000 C 0 0 0 0 0 0 3.9000 -1.2100 0.0000 C 0 0 0 0 0 0 3.0400 -1.7200 0.0000 C 0 0 0 0 0 0 2.1700 -1.2300 0.0000 C 0 0 0 0 0 0 4.7800 -1.7000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 2 0 6 9 1 0 7 8 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 M END > (7015) ST044470 > (7015) C16H16BrNOS > (7015) 350.279174804688 > (7015) > (7015) 88 > (7015) G > (7015) 8 > (7015) MyriaScreenII > (7015) http://myriascreen.com/ > (7015) C(Nc1cc(c(Br)cc1)C)(=O)CSc1ccc(C)cc1 > (7015) N-(4-bromo-3-methylphenyl)-2-(4-methylphenylthio)acetamide > (7015) 2 > (7015) 3 > (7015) 2 > (7015) -5.29535865783691 > (7015) 6.63888692855835 > (7015) 1 > (7015) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0100 0.2500 0.0000 C 0 0 0 0 0 0 0.7600 -0.1900 0.0000 C 0 0 0 0 0 0 1.6200 0.3300 0.0000 C 0 0 0 0 0 0 1.6200 1.2100 0.0000 C 0 0 0 0 0 0 0.7700 1.7000 0.0000 O 0 0 0 0 0 0 2.4600 1.7000 0.0000 O 0 0 0 0 0 0 2.4900 -0.1500 0.0000 C 0 0 0 0 0 0 2.5000 -1.1500 0.0000 C 0 0 0 0 0 0 1.6500 -1.6700 0.0000 C 0 0 0 0 0 0 0.7700 -1.1900 0.0000 C 0 0 0 0 0 0 -0.7700 -0.1900 0.0000 C 0 0 0 0 0 0 -1.6500 0.2900 0.0000 C 0 0 0 0 0 0 -1.6500 1.4000 0.0000 N 0 0 0 0 0 0 -2.5000 -0.2100 0.0000 C 0 0 0 0 0 0 -2.4800 -1.2100 0.0000 C 0 0 0 0 0 0 -1.6000 -1.7000 0.0000 C 0 0 0 0 0 0 -0.7500 -1.1900 0.0000 C 0 0 0 0 0 0 -0.0100 1.5600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 18 2 0 2 3 2 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 2 0 11 17 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (7016) ST044475 > (7016) C14H11NO3 > (7016) 241.246276855469 > (7016) > (7016) 88 > (7016) H > (7016) 8 > (7016) MyriaScreenII > (7016) http://myriascreen.com/ > (7016) C(c1c(C(=O)O)cccc1)(c1c(N)cccc1)=O > (7016) 2-[(2-aminophenyl)carbonyl]benzoic acid > (7016) 4 > (7016) 4 > (7016) 4 > (7016) -3.62857890129089 > (7016) 2.42607259750366 > (7016) 3 > (7016) 3 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.4800 -0.1200 0.0000 C 0 0 0 0 0 0 1.2400 0.3200 0.0000 C 0 0 0 0 0 0 1.2400 1.6200 0.0000 O 0 0 0 0 0 0 2.0600 -0.1600 0.0000 O 0 0 0 0 0 0 0.4800 -1.1200 0.0000 C 0 0 0 0 0 0 -0.3800 -1.6200 0.0000 C 0 0 0 0 0 0 -1.2300 -1.1200 0.0000 C 0 0 0 0 0 0 -1.2300 -0.1200 0.0000 C 0 0 0 0 0 0 -0.3800 0.3700 0.0000 C 0 0 0 0 0 0 -2.0600 0.3600 0.0000 I 0 0 0 0 0 0 1.3100 -1.6000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 2 0 2 4 1 0 5 6 1 0 5 11 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > (7017) ST044497 > (7017) C7H6INO2 > (7017) 263.034637451172 > (7017) > (7017) 88 > (7017) A > (7017) 9 > (7017) MyriaScreenII > (7017) http://myriascreen.com/ > (7017) c1(C(=O)O)c(ccc(c1)I)N > (7017) 2-amino-5-iodobenzoic acid > (7017) 3 > (7017) 4 > (7017) 2 > (7017) -3.42299771308899 > (7017) 2.82168674468994 > (7017) 2 > (7017) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.9800 0.4600 0.0000 C 0 0 0 0 0 0 -3.1100 1.1000 0.0000 N 0 0 0 0 0 0 -2.2800 0.4600 0.0000 C 0 0 0 0 0 0 -2.6200 -0.5200 0.0000 C 0 0 0 0 0 0 -3.6800 -0.5200 0.0000 N 0 0 0 0 0 0 -1.4900 0.9200 0.0000 C 0 0 0 0 0 0 -0.6900 0.4600 0.0000 C 0 0 0 0 0 0 0.2000 0.9800 0.0000 C 0 0 0 0 0 0 1.1000 0.4600 0.0000 C 0 0 0 0 0 0 1.1000 -0.5800 0.0000 C 0 0 0 0 0 0 0.2000 -1.1000 0.0000 C 0 0 0 0 0 0 -0.6900 -0.5800 0.0000 C 0 0 0 0 0 0 1.9600 -1.0800 0.0000 O 0 0 0 0 0 0 3.0900 -0.4300 0.0000 C 0 0 0 0 0 0 1.9600 0.9600 0.0000 O 0 0 0 0 0 0 1.9600 1.9600 0.0000 C 0 0 0 0 0 0 2.5700 2.3100 0.0000 C 0 0 0 0 0 0 2.5700 3.0100 0.0000 C 0 0 0 0 0 0 3.4400 3.5100 0.0000 C 0 0 0 0 0 0 -4.9100 0.7700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 2 0 2 3 1 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (7018) ST044509 > (7018) C15H22N2O3 > (7018) 278.351348876953 > (7018) > (7018) 88 > (7018) B > (7018) 9 > (7018) MyriaScreenII > (7018) http://myriascreen.com/ > (7018) C1(NC(Cc2cc(OCCCC)c(cc2)OC)CN1)=O > (7018) 4-[(3-butoxy-4-methoxyphenyl)methyl]imidazolidin-2-one > (7018) 5 > (7018) 4 > (7018) 7 > (7018) -4.27156734466553 > (7018) 3.92594861984253 > (7018) 3 > (7018) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 1.7300 -0.3700 0.0000 C 0 0 0 0 0 0 0.7900 -0.7000 0.0000 N 0 0 0 0 0 0 0.1800 0.1200 0.0000 N 0 0 0 0 0 0 0.7600 0.9300 0.0000 C 0 0 0 0 0 0 1.7300 0.6300 0.0000 C 0 0 0 0 0 0 -0.8200 0.1200 0.0000 C 0 0 0 0 0 0 -1.3200 0.9900 0.0000 O 0 0 0 0 0 0 -2.3100 0.9900 0.0000 C 0 0 0 0 0 0 -2.8100 0.1200 0.0000 C 0 0 0 0 0 0 -2.3200 -0.7300 0.0000 N 0 0 0 0 0 0 -2.8100 -1.5900 0.0000 O 0 0 0 0 0 0 -1.2900 -0.7400 0.0000 O 0 0 0 0 0 0 -3.8300 0.1200 0.0000 C 0 0 0 0 0 0 -4.3200 0.9900 0.0000 C 0 0 0 0 0 0 -3.8100 1.8600 0.0000 C 0 0 0 0 0 0 -2.8100 1.8600 0.0000 C 0 0 0 0 0 0 2.5400 -0.9400 0.0000 C 0 0 0 0 0 0 2.3800 -1.8600 0.0000 O 0 0 0 0 0 0 3.4700 -0.6000 0.0000 O 0 0 0 0 0 0 4.3200 -1.1900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 16 1 0 9 10 1 0 9 13 1 0 10 11 1 0 10 12 2 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 2 0 17 19 1 0 19 20 1 0 M CHG 2 10 1 11 -1 M END > (7019) ST044533 > (7019) C12H11N3O5 > (7019) 277.236572265625 > (7019) > (7019) 88 > (7019) C > (7019) 9 > (7019) MyriaScreenII > (7019) http://myriascreen.com/ > (7019) c1(nn(COc2c([N+]([O-])=O)cccc2)cc1)C(=O)OC > (7019) methyl 1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxylate > (7019) 8 > (7019) 4 > (7019) 5 > (7019) -3.71647691726685 > (7019) 2.05470442771912 > (7019) 5 > (7019) 0 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 1.8600 2.0600 0.0000 C 0 0 0 0 0 0 2.7900 1.7600 0.0000 N 0 0 0 0 0 0 3.5300 2.4000 0.0000 C 0 0 0 0 0 0 3.3200 3.3700 0.0000 C 0 0 0 0 0 0 4.0700 4.0200 0.0000 C 0 0 0 0 0 0 3.8600 4.9800 0.0000 C 0 0 0 0 0 0 4.5200 5.7700 0.0000 F 0 0 0 0 0 0 3.6800 5.8500 0.0000 F 0 0 0 0 0 0 2.9600 5.4500 0.0000 F 0 0 0 0 0 0 4.9900 3.7200 0.0000 C 0 0 0 0 0 0 5.1900 2.7500 0.0000 C 0 0 0 0 0 0 4.4500 2.1000 0.0000 C 0 0 0 0 0 0 4.6500 1.1400 0.0000 O 0 0 0 0 0 0 3.9200 0.5000 0.0000 C 0 0 0 0 0 0 4.1500 -0.4900 0.0000 C 0 0 0 0 0 0 5.0100 -0.9900 0.0000 O 0 0 0 0 0 0 4.9900 -1.9700 0.0000 C 0 0 0 0 0 0 4.1400 -2.4600 0.0000 C 0 0 0 0 0 0 3.3000 -0.9800 0.0000 C 0 0 0 0 0 0 1.1300 1.4200 0.0000 C 0 0 0 0 0 0 0.2000 1.7300 0.0000 C 0 0 0 0 0 0 -0.5300 1.0800 0.0000 C 0 0 0 0 0 0 -1.4500 1.4000 0.0000 C 0 0 0 0 0 0 -1.6300 2.3600 0.0000 C 0 0 0 0 0 0 -0.9200 3.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.6900 0.0000 C 0 0 0 0 0 0 1.3200 0.4600 0.0000 C 0 0 0 0 0 0 0.6000 -0.1900 0.0000 C 0 0 0 0 0 0 0.7800 -1.1500 0.0000 C 0 0 0 0 0 0 1.7200 -1.4500 0.0000 C 0 0 0 0 0 0 2.4600 -0.8100 0.0000 C 0 0 0 0 0 0 2.2500 0.1500 0.0000 C 0 0 0 0 0 0 1.6700 3.0300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 33 2 0 2 3 1 0 3 4 1 0 3 12 2 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 1 0 6 8 1 0 6 9 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 19 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 1 0 20 27 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 27 28 1 0 27 32 2 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 M END > (7020) ST044550 > (7020) C26H24F3NO3 > (7020) 455.476715087891 > (7020) > (7020) 88 > (7020) D > (7020) 9 > (7020) MyriaScreenII > (7020) http://myriascreen.com/ > (7020) C(Nc1cc(C(F)(F)F)ccc1OCC1OCCC1)(C(c1ccccc1)c1ccccc1)=O > (7020) N-[2-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2,2-diphenylacetamide > (7020) 4 > (7020) 3 > (7020) 4 > (7020) -6.00119924545288 > (7020) 7.00372409820557 > (7020) 3 > (7020) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 -2.5800 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7100 -1.2500 0.0000 N 0 0 0 0 0 0 -1.7100 -2.2400 0.0000 O 0 0 0 0 0 0 -0.8500 -0.7500 0.0000 O 0 0 0 0 0 0 -2.5800 0.2600 0.0000 C 0 0 0 0 0 0 -1.7100 0.7500 0.0000 N 0 0 0 0 0 0 -0.8500 0.2600 0.0000 C 0 0 0 0 0 0 0.0200 0.7500 0.0000 C 0 0 0 0 0 0 0.0200 1.7200 0.0000 N 0 0 0 0 0 0 -0.8500 2.2200 0.0000 C 0 0 0 0 0 0 -1.7100 1.7000 0.0000 C 0 0 0 0 0 0 0.8900 2.2200 0.0000 C 0 0 0 0 0 0 1.7800 1.7200 0.0000 C 0 0 0 0 0 0 2.6400 2.2200 0.0000 O 0 0 0 0 0 0 3.5100 1.7200 0.0000 C 0 0 0 0 0 0 3.5100 0.7300 0.0000 C 0 0 0 0 0 0 4.3800 0.2100 0.0000 C 0 0 0 0 0 0 4.3800 -0.7800 0.0000 C 0 0 0 0 0 0 3.5100 -1.2800 0.0000 C 0 0 0 0 0 0 2.6400 -0.7800 0.0000 C 0 0 0 0 0 0 2.6400 0.2300 0.0000 C 0 0 0 0 0 0 5.2300 -1.2800 0.0000 C 0 0 0 0 0 0 6.1000 -0.7800 0.0000 C 0 0 0 0 0 0 6.1000 0.2200 0.0000 C 0 0 0 0 0 0 5.2300 0.7200 0.0000 C 0 0 0 0 0 0 4.3800 2.2400 0.0000 O 0 0 0 0 0 0 -3.4500 0.7500 0.0000 C 0 0 0 0 0 0 -4.3200 0.2600 0.0000 C 0 0 0 0 0 0 -4.3200 -0.7300 0.0000 C 0 0 0 0 0 0 -5.2100 -1.2300 0.0000 C 0 0 0 0 0 0 -5.6800 -0.3300 0.0000 F 0 0 0 0 0 0 -4.7100 -2.1200 0.0000 F 0 0 0 0 0 0 -6.1000 -1.7000 0.0000 F 0 0 0 0 0 0 -3.4500 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 34 1 0 2 3 1 0 2 4 2 0 5 6 1 0 5 27 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 26 2 0 16 17 1 0 16 21 2 0 17 18 2 0 17 25 1 0 18 19 1 0 18 22 1 0 19 20 2 0 20 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 27 28 2 0 28 29 1 0 29 30 1 0 29 34 2 0 30 31 1 0 30 32 1 0 30 33 1 0 M CHG 2 2 1 3 -1 M END > (7021) ST044557 > (7021) C24H22F3N3O4 > (7021) 473.451721191406 > (7021) > (7021) 88 > (7021) E > (7021) 9 > (7021) MyriaScreenII > (7021) http://myriascreen.com/ > (7021) c1([N+]([O-])=O)c(N2CCN(CC2)CCOC(c2c3c(cccc3)ccc2)=O)ccc(C(F)(F)F)c1 > (7021) 2-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazinyl}ethyl naphthalenecarboxyla te > (7021) 7 > (7021) 4 > (7021) 4 > (7021) -5.79768037796021 > (7021) 5.82359457015991 > (7021) 4 > (7021) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 28 0 0 0 0 0 0 0 0999 V2000 -0.6400 -2.3500 0.0000 N 0 0 0 0 0 0 -1.4200 -1.7000 0.0000 C 0 0 0 0 0 0 -2.3400 -2.0300 0.0000 C 0 0 0 0 0 0 -3.1000 -1.4100 0.0000 C 0 0 0 0 0 0 -4.0600 -1.7600 0.0000 C 0 0 0 0 0 0 -5.0000 -2.0900 0.0000 F 0 0 0 0 0 0 -4.4100 -0.8100 0.0000 F 0 0 0 0 0 0 -3.7100 -2.7100 0.0000 F 0 0 0 0 0 0 -2.9300 -0.4200 0.0000 C 0 0 0 0 0 0 -1.9900 -0.0600 0.0000 C 0 0 0 0 0 0 -1.2500 -0.7200 0.0000 C 0 0 0 0 0 0 -0.3000 -0.3600 0.0000 N 0 0 0 0 0 0 -0.1200 0.6500 0.0000 C 0 0 0 0 0 0 0.7900 1.0100 0.0000 C 0 0 0 0 0 0 0.9700 1.9900 0.0000 N 0 0 0 0 0 0 1.8800 2.3500 0.0000 C 0 0 0 0 0 0 2.6700 1.7000 0.0000 C 0 0 0 0 0 0 2.5000 0.7200 0.0000 C 0 0 0 0 0 0 3.2600 0.1000 0.0000 C 0 0 0 0 0 0 4.2100 0.4600 0.0000 C 0 0 0 0 0 0 4.3700 1.4400 0.0000 C 0 0 0 0 0 0 3.6100 2.0600 0.0000 C 0 0 0 0 0 0 5.0000 -0.1600 0.0000 Cl 0 0 0 0 0 0 3.0800 -0.8800 0.0000 Cl 0 0 0 0 0 0 2.0400 3.3300 0.0000 O 0 0 0 0 0 0 -0.8400 -3.3300 0.0000 O 0 0 0 0 0 0 0.2900 -1.9900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 26 1 0 1 27 2 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 7 1 0 5 8 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 25 2 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 19 24 1 0 20 21 2 0 20 23 1 0 21 22 1 0 M CHG 2 1 1 26 -1 M END > (7022) ST044562 > (7022) C16H12Cl2F3N3O3 > (7022) 422.190307617188 > (7022) > (7022) 88 > (7022) F > (7022) 9 > (7022) MyriaScreenII > (7022) http://myriascreen.com/ > (7022) [N+](c1cc(C(F)(F)F)ccc1NCCNC(c1cc(Cl)c(cc1)Cl)=O)([O-])=O > (7022) (3,4-dichlorophenyl)-N-(2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}ethyl)carb oxamide > (7022) 6 > (7022) 4 > (7022) 4 > (7022) -4.76073455810547 > (7022) 4.51766204833984 > (7022) 3 > (7022) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.1000 0.0200 0.0000 N 0 0 0 0 0 0 -1.2300 0.5000 0.0000 C 0 0 0 0 0 0 -0.3700 0.0200 0.0000 C 0 0 0 0 0 0 -0.3700 -0.9800 0.0000 C 0 0 0 0 0 0 -1.2300 -1.5000 0.0000 N 0 0 0 0 0 0 -2.1000 -0.9800 0.0000 C 0 0 0 0 0 0 -2.9900 -1.4600 0.0000 O 0 0 0 0 0 0 0.5200 -1.5000 0.0000 O 0 0 0 0 0 0 0.5000 0.5400 0.0000 C 0 0 0 0 0 0 1.3900 0.0500 0.0000 C 0 0 0 0 0 0 1.6300 -0.9100 0.0000 S 0 0 0 0 0 0 2.6200 -0.9800 0.0000 C 0 0 0 0 0 0 2.9900 -0.0900 0.0000 C 0 0 0 0 0 0 2.2200 0.5700 0.0000 C 0 0 0 0 0 0 -1.2300 1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 15 2 0 3 4 1 0 3 9 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 13 14 1 0 M END > (7023) ST044586 > (7023) C9H8N2O3S > (7023) 224.240203857422 > (7023) > (7023) 88 > (7023) G > (7023) 9 > (7023) MyriaScreenII > (7023) http://myriascreen.com/ > (7023) N1C(C(Cc2sccc2)C(NC1=O)=O)=O > (7023) 5-(2-thienylmethyl)-1,3,5-trihydropyrimidine-2,4,6-trione > (7023) 5 > (7023) 4 > (7023) 2 > (7023) -2.98775792121887 > (7023) 0.73348468542099 > (7023) 3 > (7023) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 0.3400 0.5300 0.0000 C 0 0 0 0 0 0 -0.6500 0.5100 0.0000 C 0 0 0 0 0 0 -1.1400 -0.3500 0.0000 N 0 0 0 0 0 0 -0.6300 -1.2200 0.0000 C 0 0 0 0 0 0 -1.1100 -2.0900 0.0000 C 0 0 0 0 0 0 -0.6000 -2.9500 0.0000 C 0 0 0 0 0 0 0.4000 -2.9600 0.0000 C 0 0 0 0 0 0 0.9000 -3.8100 0.0000 C 0 0 0 0 0 0 0.4200 -4.6900 0.0000 C 0 0 0 0 0 0 -0.6100 -4.7100 0.0000 C 0 0 0 0 0 0 -1.0800 -3.8300 0.0000 C 0 0 0 0 0 0 -1.1600 1.3700 0.0000 O 0 0 0 0 0 0 0.8500 -0.3400 0.0000 O 0 0 0 0 0 0 0.8300 1.3900 0.0000 N 0 0 0 0 0 0 1.8200 1.3900 0.0000 C 0 0 0 0 0 0 2.3300 0.5000 0.0000 C 0 0 0 0 0 0 3.3300 0.5300 0.0000 C 0 0 0 0 0 0 2.6900 -0.2400 0.0000 C 0 0 0 0 0 0 4.0900 -0.1100 0.0000 C 0 0 0 0 0 0 3.8400 1.3900 0.0000 N 0 0 0 0 0 0 3.3300 2.2400 0.0000 C 0 0 0 0 0 0 2.3300 2.2400 0.0000 C 0 0 0 0 0 0 4.2000 2.7500 0.0000 C 0 0 0 0 0 0 2.6300 2.9400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 14 15 1 0 15 16 1 0 15 22 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 M END > (7024) ST044595 > (7024) C19H29N3O2 > (7024) 331.458282470703 > (7024) > (7024) 88 > (7024) H > (7024) 9 > (7024) MyriaScreenII > (7024) http://myriascreen.com/ > (7024) C(C(=O)NCCc1ccccc1)(NC1CC(C)(C)NC(C1)(C)C)=O > (7024) N'-(2-phenylethyl)-N-(2,2,6,6-tetramethyl(4-piperidyl))ethane-1,2-diamide > (7024) 5 > (7024) 4 > (7024) 4 > (7024) -4.41199445724487 > (7024) 3.5006263256073 > (7024) 2 > (7024) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -1.2200 -0.4400 0.0000 C 0 0 0 0 0 0 -0.1900 -0.4400 0.0000 C 0 0 0 0 0 0 0.2500 0.4800 0.0000 N 0 0 0 0 0 0 1.2400 0.4800 0.0000 C 0 0 0 0 0 0 1.7400 1.3400 0.0000 C 0 0 0 0 0 0 2.7300 1.3400 0.0000 C 0 0 0 0 0 0 3.2400 2.2000 0.0000 O 0 0 0 0 0 0 4.2300 2.2000 0.0000 C 0 0 0 0 0 0 4.7300 3.0600 0.0000 C 0 0 0 0 0 0 0.2800 -1.2600 0.0000 O 0 0 0 0 0 0 -1.7200 0.4600 0.0000 O 0 0 0 0 0 0 -1.7200 -1.2900 0.0000 N 0 0 0 0 0 0 -2.7100 -1.2900 0.0000 C 0 0 0 0 0 0 -3.2100 -2.1900 0.0000 C 0 0 0 0 0 0 -4.1900 -2.1900 0.0000 C 0 0 0 0 0 0 -4.7300 -1.3300 0.0000 C 0 0 0 0 0 0 -4.2400 -0.4600 0.0000 C 0 0 0 0 0 0 -3.1800 -0.4600 0.0000 C 0 0 0 0 0 0 -2.7500 -3.0600 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 19 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (7025) ST044601 > (7025) C13H15FN2O3 > (7025) 266.272186279297 > (7025) > (7025) 88 > (7025) A > (7025) 10 > (7025) MyriaScreenII > (7025) http://myriascreen.com/ > (7025) C(Nc1c(F)cccc1)(C(=O)NCCCOC=C)=O > (7025) N-(2-fluorophenyl)-N'-(3-vinyloxypropyl)ethane-1,2-diamide > (7025) 5 > (7025) 4 > (7025) 6 > (7025) -3.44091415405273 > (7025) 1.69803857803345 > (7025) 3 > (7025) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 2.1500 0.7800 0.0000 C 0 0 0 0 0 0 2.1200 -0.2300 0.0000 O 0 0 0 0 0 0 1.2800 1.3000 0.0000 N 0 0 0 0 0 0 0.4100 0.7500 0.0000 C 0 0 0 0 0 0 -0.4600 1.2600 0.0000 C 0 0 0 0 0 0 -1.2800 0.7500 0.0000 C 0 0 0 0 0 0 -2.2000 1.2300 0.0000 C 0 0 0 0 0 0 -3.0200 0.6800 0.0000 C 0 0 0 0 0 0 -2.2000 2.2200 0.0000 O 0 0 0 0 0 0 -1.2800 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -0.7500 0.0000 C 0 0 0 0 0 0 0.4600 -0.2400 0.0000 C 0 0 0 0 0 0 3.0500 1.2800 0.0000 N 0 0 0 0 0 0 3.9100 0.7600 0.0000 C 0 0 0 0 0 0 4.7600 1.2800 0.0000 C 0 0 0 0 0 0 4.7800 2.2300 0.0000 O 0 0 0 0 0 0 3.9100 2.7400 0.0000 C 0 0 0 0 0 0 3.0500 2.2700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 13 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 7 9 2 0 10 11 2 0 11 12 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (7026) ST044615 > (7026) C13H16N2O3 > (7026) 248.281723022461 > (7026) > (7026) 88 > (7026) B > (7026) 10 > (7026) MyriaScreenII > (7026) http://myriascreen.com/ > (7026) C(N1CCOCC1)(Nc1cc(C(=O)C)ccc1)=O > (7026) N-(3-acetylphenyl)morpholin-4-ylcarboxamide > (7026) 5 > (7026) 4 > (7026) 1 > (7026) -3.64650583267212 > (7026) 1.9646954536438 > (7026) 3 > (7026) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -4.6000 0.2000 0.0000 C 0 0 0 0 0 0 -3.7300 -0.2600 0.0000 C 0 0 0 0 0 0 -2.8900 0.2400 0.0000 C 0 0 0 0 0 0 -2.8900 1.2300 0.0000 C 0 0 0 0 0 0 -3.7300 1.7300 0.0000 C 0 0 0 0 0 0 -4.6000 1.2300 0.0000 C 0 0 0 0 0 0 -2.0000 1.7300 0.0000 S 0 0 0 0 0 0 -2.5100 2.6000 0.0000 O 0 0 0 0 0 0 -1.4900 0.8700 0.0000 O 0 0 0 0 0 0 -1.1300 2.2300 0.0000 N 0 0 0 0 0 0 -0.2600 1.7300 0.0000 C 0 0 0 0 0 0 -0.1500 0.7300 0.0000 C 0 0 0 0 0 0 -0.9500 0.1700 0.0000 O 0 0 0 0 0 0 0.7800 0.3400 0.0000 N 0 0 0 0 0 0 0.8700 -0.6600 0.0000 C 0 0 0 0 0 0 1.7800 -1.0700 0.0000 C 0 0 0 0 0 0 2.5800 -0.5000 0.0000 C 0 0 0 0 0 0 3.4900 -0.9300 0.0000 C 0 0 0 0 0 0 3.5800 -1.9300 0.0000 C 0 0 0 0 0 0 2.7800 -2.5000 0.0000 C 0 0 0 0 0 0 1.8700 -2.0700 0.0000 C 0 0 0 0 0 0 4.5100 -2.3300 0.0000 O 0 0 0 0 0 0 4.6000 -3.3300 0.0000 C 0 0 0 0 0 0 0.4700 2.4300 0.0000 C 0 0 0 0 0 0 0.0500 3.3300 0.0000 C 0 0 0 0 0 0 -0.9300 3.2000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 10 26 1 0 11 12 1 0 11 24 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 24 25 1 0 25 26 1 0 M END > (7027) ST044617 > (7027) C19H22N2O4S > (7027) 374.460754394531 > (7027) > (7027) 88 > (7027) C > (7027) 10 > (7027) MyriaScreenII > (7027) http://myriascreen.com/ > (7027) c1ccc(S(N2C(C(NCc3ccc(cc3)OC)=O)CCC2)(=O)=O)cc1 > (7027) N-[(4-methoxyphenyl)methyl][1-(phenylsulfonyl)pyrrolidin-2-yl]carboxamide > (7027) 6 > (7027) 4 > (7027) 2 > (7027) -4.74023485183716 > (7027) 3.6046941280365 > (7027) 4 > (7027) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -2.2900 0.7400 0.0000 C 0 0 0 0 0 0 -2.2900 -0.2500 0.0000 C 0 0 0 0 0 0 -1.4300 -0.7500 0.0000 N 0 0 0 0 0 0 -0.5700 -0.2500 0.0000 C 0 0 0 0 0 0 0.2900 -0.7500 0.0000 C 0 0 0 0 0 0 1.1700 -0.2500 0.0000 O 0 0 0 0 0 0 2.0500 -0.7800 0.0000 C 0 0 0 0 0 0 2.9300 -0.2800 0.0000 C 0 0 0 0 0 0 3.7900 -0.7800 0.0000 C 0 0 0 0 0 0 3.7900 -1.7700 0.0000 C 0 0 0 0 0 0 2.9300 -2.2600 0.0000 C 0 0 0 0 0 0 2.0500 -1.7700 0.0000 C 0 0 0 0 0 0 2.9300 0.7400 0.0000 C 0 0 0 0 0 0 -3.1500 -0.7500 0.0000 O 0 0 0 0 0 0 -3.3000 0.7400 0.0000 C 0 0 0 0 0 0 -3.7900 -0.1200 0.0000 O 0 0 0 0 0 0 -1.3000 0.7400 0.0000 C 0 0 0 0 0 0 -0.7900 1.6000 0.0000 O 0 0 0 0 0 0 -2.2900 1.7700 0.0000 C 0 0 0 0 0 0 -3.1500 2.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 17 1 0 1 19 1 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 13 1 0 9 10 2 0 10 11 1 0 11 12 2 0 15 16 1 0 17 18 1 0 19 20 1 0 M END > (7028) ST044619 > (7028) C14H21NO5 > (7028) 283.324493408203 > (7028) > (7028) 88 > (7028) D > (7028) 10 > (7028) MyriaScreenII > (7028) http://myriascreen.com/ > (7028) C(C(=O)NCCOc1c(C)cccc1)(CO)(CO)CO > (7028) 2,2-bis(hydroxymethyl)-3-hydroxy-N-[2-(2-methylphenoxy)ethyl]propanamide > (7028) 6 > (7028) 4 > (7028) 10 > (7028) -3.27468252182007 > (7028) 0.963268995285034 > (7028) 5 > (7028) 4 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.4900 0.8800 0.0000 C 0 0 0 0 0 0 -2.4900 0.8800 0.0000 C 0 0 0 0 0 0 -2.9900 0.0200 0.0000 C 0 0 0 0 0 0 -2.5000 -0.8400 0.0000 C 0 0 0 0 0 0 -1.5000 -0.8500 0.0000 C 0 0 0 0 0 0 -1.0000 0.0100 0.0000 C 0 0 0 0 0 0 0.0000 0.0100 0.0000 N 0 0 0 0 0 0 0.5000 -0.8600 0.0000 C 0 0 0 0 0 0 1.4900 -0.8700 0.0000 C 0 0 0 0 0 0 2.0000 0.0000 0.0000 N 0 0 0 0 0 0 1.5000 0.8700 0.0000 C 0 0 0 0 0 0 0.5000 0.8700 0.0000 C 0 0 0 0 0 0 3.0000 -0.0100 0.0000 C 0 0 0 0 0 0 3.4900 -0.8800 0.0000 C 0 0 0 0 0 0 4.4900 -0.8800 0.0000 C 0 0 0 0 0 0 5.0000 -0.0200 0.0000 C 0 0 0 0 0 0 4.5000 0.8500 0.0000 C 0 0 0 0 0 0 3.5000 0.8500 0.0000 C 0 0 0 0 0 0 2.9900 -1.7400 0.0000 O 0 0 0 0 0 0 1.9900 -1.7300 0.0000 C 0 0 0 0 0 0 -3.9900 0.0300 0.0000 C 0 0 0 0 0 0 -5.0000 0.0300 0.0000 N 0 0 0 0 0 0 -0.9900 1.7400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 3 4 2 0 3 21 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 19 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 21 22 3 0 M END > (7029) ST044637 > (7029) C18H18ClN3O > (7029) 327.813232421875 > (7029) > (7029) 88 > (7029) E > (7029) 10 > (7029) MyriaScreenII > (7029) http://myriascreen.com/ > (7029) c1(c(ccc(C#N)c1)N1CCN(CC1)c1c(cccc1)OC)Cl > (7029) 3-chloro-4-[4-(2-methoxyphenyl)piperazinyl]benzenecarbonitrile > (7029) 4 > (7029) 4 > (7029) 1 > (7029) -4.79034805297852 > (7029) 4.24854707717896 > (7029) 1 > (7029) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.7700 -0.2600 0.0000 C 0 0 0 0 0 0 -1.9000 0.2500 0.0000 C 0 0 0 0 0 0 -1.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.9000 -1.7500 0.0000 C 0 0 0 0 0 0 -2.7700 -1.2500 0.0000 C 0 0 0 0 0 0 -0.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -0.0600 -2.7400 0.0000 S 0 0 0 0 0 0 0.9100 -2.9500 0.0000 C 0 0 0 0 0 0 1.4100 -2.0800 0.0000 C 0 0 0 0 0 0 0.7400 -1.3400 0.0000 N 0 0 0 0 0 0 0.9500 -0.3600 0.0000 C 0 0 0 0 0 0 1.9000 -0.0500 0.0000 C 0 0 0 0 0 0 2.1000 0.9300 0.0000 C 0 0 0 0 0 0 1.3600 1.5900 0.0000 C 0 0 0 0 0 0 0.4000 1.2800 0.0000 C 0 0 0 0 0 0 0.2000 0.3000 0.0000 C 0 0 0 0 0 0 1.5600 2.5700 0.0000 C 0 0 0 0 0 0 2.5100 2.8900 0.0000 O 0 0 0 0 0 0 2.7700 3.8600 0.0000 C 0 0 0 0 0 0 0.8100 3.2400 0.0000 O 0 0 0 0 0 0 2.4100 -2.0800 0.0000 O 0 0 0 0 0 0 1.3200 -3.8600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 9 23 1 0 10 11 1 0 10 22 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 18 21 2 0 19 20 1 0 M END > (7030) ST044638 > (7030) C18H17NO3S > (7030) 327.403930664063 > (7030) > (7030) 88 > (7030) F > (7030) 10 > (7030) MyriaScreenII > (7030) http://myriascreen.com/ > (7030) c1ccc(C2N(c3ccc(cc3)C(OC)=O)C(=O)C(C)S2)cc1 > (7030) methyl 4-(5-methyl-4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzoate > (7030) 4 > (7030) 4 > (7030) 1 > (7030) -4.97792339324951 > (7030) 4.84531784057617 > (7030) 3 > (7030) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 1.2400 1.8500 0.0000 N 0 0 0 0 0 0 0.3700 2.3300 0.0000 O 0 0 0 0 0 0 2.1000 2.3700 0.0000 O 0 0 0 0 0 0 1.2500 0.8500 0.0000 C 0 0 0 0 0 0 0.2600 0.8500 0.0000 C 0 0 0 0 0 0 -0.2500 -0.0100 0.0000 C 0 0 0 0 0 0 0.2500 -0.8800 0.0000 C 0 0 0 0 0 0 1.2400 -0.8800 0.0000 C 0 0 0 0 0 0 1.7500 -0.0200 0.0000 C 0 0 0 0 0 0 2.7500 -0.0200 0.0000 S 0 0 0 0 0 0 3.2400 0.8600 0.0000 C 0 0 0 0 0 0 4.2400 0.8600 0.0000 C 0 0 0 0 0 0 4.7300 1.7400 0.0000 C 0 0 0 0 0 0 4.2200 2.6000 0.0000 C 0 0 0 0 0 0 3.2100 2.5800 0.0000 C 0 0 0 0 0 0 2.7300 1.7100 0.0000 C 0 0 0 0 0 0 1.7400 -1.7500 0.0000 N 0 0 0 0 0 0 2.7400 -1.7600 0.0000 O 0 0 0 0 0 0 1.2400 -2.6200 0.0000 O 0 0 0 0 0 0 -1.2500 -0.0100 0.0000 C 0 0 0 0 0 0 -1.7400 0.8600 0.0000 O 0 0 0 0 0 0 -2.7400 0.8700 0.0000 C 0 0 0 0 0 0 -3.2400 1.7400 0.0000 C 0 0 0 0 0 0 -4.2400 1.7500 0.0000 C 0 0 0 0 0 0 -4.7300 2.6200 0.0000 C 0 0 0 0 0 0 -1.7500 -0.8700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 6 20 1 0 7 8 2 0 8 9 1 0 8 17 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 2 0 17 19 1 0 20 21 1 0 20 26 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M CHG 4 1 1 3 -1 17 1 19 -1 M END > (7031) ST044645 > (7031) C17H16N2O6S > (7031) 376.389923095703 > (7031) > (7031) 88 > (7031) G > (7031) 10 > (7031) MyriaScreenII > (7031) http://myriascreen.com/ > (7031) [N+]([O-])(c1c(c([N+]([O-])=O)cc(C(OCCCC)=O)c1)Sc1ccccc1)=O > (7031) butyl 3,5-dinitro-4-phenylthiobenzoate > (7031) 8 > (7031) 3 > (7031) 4 > (7031) -5.33972835540771 > (7031) 6.03333520889282 > (7031) 6 > (7031) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 29 0 0 0 0 0 0 0 0999 V2000 -0.8900 0.0000 0.0000 C 0 0 0 0 0 0 -1.7500 0.5000 0.0000 C 0 0 0 0 0 0 -2.6100 0.0000 0.0000 C 0 0 0 0 0 0 -2.6100 -0.9900 0.0000 C 0 0 0 0 0 0 -1.7500 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8900 -0.9900 0.0000 C 0 0 0 0 0 0 -0.0300 -1.5200 0.0000 O 0 0 0 0 0 0 0.8600 -1.0800 0.0000 C 0 0 0 0 0 0 -1.7500 -2.4900 0.0000 O 0 0 0 0 0 0 -2.6100 -2.9900 0.0000 C 0 0 0 0 0 0 -3.4900 -1.5000 0.0000 O 0 0 0 0 0 0 -4.3500 -0.9900 0.0000 C 0 0 0 0 0 0 -1.7500 1.5000 0.0000 C 0 0 0 0 0 0 -2.6100 2.0000 0.0000 O 0 0 0 0 0 0 -2.6200 3.0100 0.0000 C 0 0 0 0 0 0 -1.2200 1.8000 0.0000 O 0 0 0 0 0 0 -0.0100 0.5000 0.0000 N 0 0 0 0 0 0 -0.0100 1.5000 0.0000 C 0 0 0 0 0 0 0.8600 2.0100 0.0000 C 0 0 0 0 0 0 1.7200 1.5100 0.0000 C 0 0 0 0 0 0 2.5900 2.0100 0.0000 C 0 0 0 0 0 0 2.6000 3.0100 0.0000 C 0 0 0 0 0 0 1.7200 3.5100 0.0000 C 0 0 0 0 0 0 0.8600 3.0000 0.0000 C 0 0 0 0 0 0 1.7100 4.5000 0.0000 F 0 0 0 0 0 0 3.4800 3.5100 0.0000 F 0 0 0 0 0 0 1.7200 0.5200 0.0000 Cl 0 0 0 0 0 0 -0.8700 2.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 1 0 9 10 1 0 11 12 1 0 13 14 1 0 13 16 2 0 14 15 1 0 17 18 1 0 18 19 1 0 18 28 2 0 19 20 1 0 19 24 2 0 20 21 2 0 20 27 1 0 21 22 1 0 22 23 2 0 22 26 1 0 23 24 1 0 23 25 1 0 M END > (7032) ST044654 > (7032) C18H16ClF2NO6 > (7032) 415.777679443359 > (7032) > (7032) 88 > (7032) H > (7032) 10 > (7032) MyriaScreenII > (7032) http://myriascreen.com/ > (7032) c1(c(cc(c(c1OC)OC)OC)C(=O)OC)NC(c1c(cc(c(c1)F)F)Cl)=O > (7032) methyl 2-[(2-chloro-4,5-difluorophenyl)carbonylamino]-3,4,5-trimethoxybenzoate > (7032) 7 > (7032) 4 > (7032) 6 > (7032) -4.54103851318359 > (7032) 3.56359148025513 > (7032) 6 > (7032) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 -0.7100 2.2900 0.0000 N 0 0 0 0 0 0 -1.6000 1.8600 0.0000 C 0 0 0 0 0 0 -2.4300 2.4300 0.0000 N 0 0 0 0 0 0 -2.3600 3.4300 0.0000 C 0 0 0 0 0 0 -1.4600 3.8600 0.0000 C 0 0 0 0 0 0 -0.6300 3.2900 0.0000 C 0 0 0 0 0 0 0.2900 3.7200 0.0000 O 0 0 0 0 0 0 -1.3900 4.8600 0.0000 C 0 0 0 0 0 0 -2.2100 5.4300 0.0000 C 0 0 0 0 0 0 -3.1100 4.9900 0.0000 C 0 0 0 0 0 0 -3.1900 3.9900 0.0000 C 0 0 0 0 0 0 -1.6800 0.8600 0.0000 S 0 0 0 0 0 0 -2.5800 0.4300 0.0000 C 0 0 0 0 0 0 -2.6500 -0.5800 0.0000 C 0 0 0 0 0 0 -1.7700 -1.0400 0.0000 N 0 0 0 0 0 0 -1.7500 -2.0100 0.0000 C 0 0 0 0 0 0 -0.8200 -2.4500 0.0000 C 0 0 0 0 0 0 -0.8000 -3.4700 0.0000 C 0 0 0 0 0 0 -1.6400 -4.0100 0.0000 C 0 0 0 0 0 0 -1.5700 -5.0200 0.0000 O 0 0 0 0 0 0 -0.7200 -5.4300 0.0000 C 0 0 0 0 0 0 0.1200 -4.8900 0.0000 C 0 0 0 0 0 0 0.1300 -3.9100 0.0000 O 0 0 0 0 0 0 -2.5300 -3.5500 0.0000 C 0 0 0 0 0 0 -2.5800 -2.5500 0.0000 C 0 0 0 0 0 0 -3.4900 -1.1000 0.0000 O 0 0 0 0 0 0 0.1200 1.7200 0.0000 C 0 0 0 0 0 0 0.0300 0.7300 0.0000 C 0 0 0 0 0 0 0.8400 0.1600 0.0000 C 0 0 0 0 0 0 1.7500 0.5900 0.0000 C 0 0 0 0 0 0 1.8400 1.5900 0.0000 C 0 0 0 0 0 0 1.0100 2.1600 0.0000 C 0 0 0 0 0 0 2.5800 0.0100 0.0000 O 0 0 0 0 0 0 3.4900 0.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 27 1 0 2 3 2 0 2 12 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 26 2 0 15 16 1 0 16 17 2 0 16 25 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 24 25 2 0 27 28 2 0 27 32 1 0 28 29 1 0 29 30 2 0 30 31 1 0 30 33 1 0 31 32 2 0 33 34 1 0 M END > (7033) ST044661 > (7033) C25H21N3O5S > (7033) 475.524963378906 > (7033) > (7033) 88 > (7033) A > (7033) 11 > (7033) MyriaScreenII > (7033) http://myriascreen.com/ > (7033) n1(c(nc2c(c1=O)cccc2)SCC(Nc1cc2OCCOc2cc1)=O)c1ccc(cc1)OC > (7033) N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[3-(4-methoxyphenyl)-4-oxo(3-hydroquin azolin-2-ylthio)]acetamide > (7033) 8 > (7033) 4 > (7033) 3 > (7033) -5.43716812133789 > (7033) 4.59809589385986 > (7033) 5 > (7033) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.4800 0.6400 0.0000 S 0 0 0 0 0 0 1.3100 0.1000 0.0000 C 0 0 0 0 0 0 2.0900 0.6700 0.0000 N 0 0 0 0 0 0 1.7700 1.6200 0.0000 N 0 0 0 0 0 0 0.7700 1.6000 0.0000 C 0 0 0 0 0 0 0.0700 2.3200 0.0000 S 0 0 0 0 0 0 -0.8800 2.0700 0.0000 C 0 0 0 0 0 0 -1.5800 2.7900 0.0000 C 0 0 0 0 0 0 -2.5400 2.5500 0.0000 C 0 0 0 0 0 0 -3.2500 3.2800 0.0000 C 0 0 0 0 0 0 -2.9600 4.2300 0.0000 C 0 0 0 0 0 0 -2.0200 4.4900 0.0000 C 0 0 0 0 0 0 -1.3000 3.7600 0.0000 C 0 0 0 0 0 0 1.3900 -0.9100 0.0000 S 0 0 0 0 0 0 0.5600 -1.4800 0.0000 C 0 0 0 0 0 0 0.6200 -2.4800 0.0000 C 0 0 0 0 0 0 1.5200 -2.9200 0.0000 N 0 0 0 0 0 0 2.3600 -2.3600 0.0000 C 0 0 0 0 0 0 3.2500 -2.7800 0.0000 C 0 0 0 0 0 0 1.5800 -3.9300 0.0000 C 0 0 0 0 0 0 0.7600 -4.4900 0.0000 C 0 0 0 0 0 0 -0.2100 -3.0500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 22 2 0 17 18 1 0 17 20 1 0 18 19 1 0 20 21 1 0 M END > (7034) ST044672 > (7034) C15H19N3OS3 > (7034) 353.533477783203 > (7034) > (7034) 88 > (7034) B > (7034) 11 > (7034) MyriaScreenII > (7034) http://myriascreen.com/ > (7034) s1c(nnc1SCc1ccccc1)SCC(N(CC)CC)=O > (7034) N,N-diethyl-2-[5-(phenylmethylthio)(1,3,4-thiadiazol-2-ylthio)]acetamide > (7034) 4 > (7034) 4 > (7034) 7 > (7034) -4.78635120391846 > (7034) 3.90426993370056 > (7034) 1 > (7034) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -6.6900 0.7500 0.0000 C 0 0 0 0 0 0 -6.1600 1.6400 0.0000 C 0 0 0 0 0 0 -5.1800 1.6400 0.0000 C 0 0 0 0 0 0 -4.6500 0.7500 0.0000 C 0 0 0 0 0 0 -5.1800 -0.1300 0.0000 C 0 0 0 0 0 0 -6.1600 -0.1300 0.0000 C 0 0 0 0 0 0 -4.7300 -1.0100 0.0000 Cl 0 0 0 0 0 0 -3.7000 0.7500 0.0000 C 0 0 0 0 0 0 -3.2300 -0.0400 0.0000 O 0 0 0 0 0 0 -2.3000 -0.0400 0.0000 C 0 0 0 0 0 0 -1.8200 -0.8500 0.0000 C 0 0 0 0 0 0 -0.8900 -0.8500 0.0000 C 0 0 0 0 0 0 -0.4100 -0.0400 0.0000 C 0 0 0 0 0 0 -0.8900 0.7700 0.0000 C 0 0 0 0 0 0 -1.8200 0.7700 0.0000 C 0 0 0 0 0 0 0.5200 -0.0400 0.0000 N 0 0 0 0 0 0 1.0000 -0.8500 0.0000 C 0 0 0 0 0 0 1.9300 -0.8500 0.0000 C 0 0 0 0 0 0 2.4100 -0.0400 0.0000 C 0 0 0 0 0 0 1.0000 0.7700 0.0000 C 0 0 0 0 0 0 3.3400 -0.0400 0.0000 C 0 0 0 0 0 0 3.8200 0.7800 0.0000 O 0 0 0 0 0 0 3.8100 -0.8500 0.0000 N 0 0 0 0 0 0 4.7800 -0.8500 0.0000 C 0 0 0 0 0 0 5.2400 0.0100 0.0000 C 0 0 0 0 0 0 4.7500 0.8200 0.0000 C 0 0 0 0 0 0 6.2000 1.6600 0.0000 C 0 0 0 0 0 0 6.6900 0.8400 0.0000 C 0 0 0 0 0 0 6.2000 0.0100 0.0000 O 0 0 0 0 0 0 0.5500 -1.6600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 16 20 1 0 17 18 1 0 17 30 2 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 29 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > (7035) ST045034 > (7035) C23H25ClN2O4 > (7035) 428.915283203125 > (7035) > (7035) 88 > (7035) C > (7035) 11 > (7035) MyriaScreenII > (7035) http://myriascreen.com/ > (7035) c1ccc(COc2ccc(N3C(CC(C3)C(NCC3OCCC3)=O)=O)cc2)c(Cl)c1 > (7035) (1-{4-[(2-chlorophenyl)methoxy]phenyl}-5-oxopyrrolidin-3-yl)-N-(oxolan-2-ylmet hyl)carboxamide > (7035) 6 > (7035) 4 > (7035) 5 > (7035) -5.29444408416748 > (7035) 4.64567422866821 > (7035) 4 > (7035) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -4.2000 0.7000 0.0000 S 0 0 0 0 0 0 -3.2100 0.7000 0.0000 N 0 0 0 0 0 0 -2.9700 -0.1500 0.0000 C 0 0 0 0 0 0 -3.8400 -0.6600 0.0000 C 0 0 0 0 0 0 -4.6900 -0.1600 0.0000 C 0 0 0 0 0 0 -5.5700 -0.6600 0.0000 C 0 0 0 0 0 0 -5.5700 -1.6800 0.0000 C 0 0 0 0 0 0 -4.6900 -2.1800 0.0000 C 0 0 0 0 0 0 -3.8400 -1.6600 0.0000 C 0 0 0 0 0 0 -2.9600 -2.1600 0.0000 C 0 0 0 0 0 0 -2.1000 -1.6600 0.0000 C 0 0 0 0 0 0 -2.1000 -0.6500 0.0000 C 0 0 0 0 0 0 -2.6000 1.5100 0.0000 C 0 0 0 0 0 0 -1.6000 1.3700 0.0000 C 0 0 0 0 0 0 -0.9900 2.1800 0.0000 O 0 0 0 0 0 0 -1.2100 0.4600 0.0000 N 0 0 0 0 0 0 -0.2100 0.4600 0.0000 C 0 0 0 0 0 0 0.0500 -0.5100 0.0000 C 0 0 0 0 0 0 1.0500 -0.5100 0.0000 C 0 0 0 0 0 0 1.5500 0.3600 0.0000 C 0 0 0 0 0 0 2.5500 0.3600 0.0000 C 0 0 0 0 0 0 3.0600 -0.5100 0.0000 C 0 0 0 0 0 0 2.5600 -1.3800 0.0000 C 0 0 0 0 0 0 1.5500 -1.3800 0.0000 C 0 0 0 0 0 0 4.0600 -0.5100 0.0000 O 0 0 0 0 0 0 4.5700 0.3600 0.0000 C 0 0 0 0 0 0 5.5700 0.3600 0.0000 C 0 0 0 0 0 0 3.0600 1.2200 0.0000 O 0 0 0 0 0 0 2.5500 2.0900 0.0000 C 0 0 0 0 0 0 1.5500 2.0900 0.0000 C 0 0 0 0 0 0 -5.2000 0.7100 0.0000 O 0 0 0 0 0 0 -4.2000 1.7100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 31 2 0 1 32 2 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 21 28 1 0 22 23 2 0 22 25 1 0 23 24 1 0 25 26 1 0 26 27 1 0 28 29 1 0 29 30 1 0 M END > (7036) ST045338 > (7036) C24H26N2O5S > (7036) 454.546905517578 > (7036) > (7036) 88 > (7036) D > (7036) 11 > (7036) MyriaScreenII > (7036) http://myriascreen.com/ > (7036) S1(N(c2cccc3c2c1ccc3)CC(=O)NCCc1cc(OCC)c(cc1)OCC)(=O)=O > (7036) > (7036) 7 > (7036) 4 > (7036) 9 > (7036) -5.36731386184692 > (7036) 4.27133417129517 > (7036) 5 > (7036) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -0.9400 -0.7600 0.0000 C 0 0 0 0 0 0 -0.0900 -0.2600 0.0000 C 0 0 0 0 0 0 0.7300 -0.7600 0.0000 N 0 0 0 0 0 0 1.5700 -0.2800 0.0000 C 0 0 0 0 0 0 2.4400 -0.7600 0.0000 C 0 0 0 0 0 0 3.2800 -0.2800 0.0000 C 0 0 0 0 0 0 3.2800 0.7000 0.0000 N 0 0 0 0 0 0 2.4400 1.1900 0.0000 C 0 0 0 0 0 0 1.5700 0.7000 0.0000 C 0 0 0 0 0 0 3.1900 2.0400 0.0000 C 0 0 0 0 0 0 2.3500 2.1900 0.0000 C 0 0 0 0 0 0 3.7300 -1.3500 0.0000 C 0 0 0 0 0 0 4.3400 -0.7600 0.0000 C 0 0 0 0 0 0 -0.0600 0.7100 0.0000 O 0 0 0 0 0 0 -0.9100 -1.7600 0.0000 N 0 0 0 0 0 0 -1.7500 -2.2400 0.0000 C 0 0 0 0 0 0 -1.7600 -3.2400 0.0000 C 0 0 0 0 0 0 -0.9200 -3.7500 0.0000 O 0 0 0 0 0 0 -0.0700 -3.2900 0.0000 C 0 0 0 0 0 0 -2.6000 -3.7200 0.0000 C 0 0 0 0 0 0 -3.4300 -3.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -2.2500 0.0000 C 0 0 0 0 0 0 -2.6200 -1.7600 0.0000 C 0 0 0 0 0 0 -1.7700 -0.2800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 24 2 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 12 1 0 6 13 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 15 16 1 0 16 17 1 0 16 23 2 0 17 18 1 0 17 20 2 0 18 19 1 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (7037) ST045388 > (7037) C18H27N3O3 > (7037) 333.430786132813 > (7037) > (7037) 88 > (7037) E > (7037) 11 > (7037) MyriaScreenII > (7037) http://myriascreen.com/ > (7037) C(C(NC1CC(C)(C)NC(C1)(C)C)=O)(Nc1c(OC)cccc1)=O > (7037) N-(2-methoxyphenyl)-N'-(2,2,6,6-tetramethyl(4-piperidyl))ethane-1,2-diamide > (7037) 6 > (7037) 4 > (7037) 3 > (7037) -4.06982564926147 > (7037) 2.64849495887756 > (7037) 3 > (7037) 3 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 -1.6900 1.5400 0.0000 C 0 0 0 0 0 0 -1.2300 2.4100 0.0000 N 0 0 0 0 0 0 -0.2200 2.4000 0.0000 O 0 0 0 0 0 0 -1.7700 3.2600 0.0000 O 0 0 0 0 0 0 -1.1500 0.6800 0.0000 C 0 0 0 0 0 0 -1.6500 -0.2000 0.0000 C 0 0 0 0 0 0 -2.6500 -0.2000 0.0000 C 0 0 0 0 0 0 -3.1600 0.6800 0.0000 C 0 0 0 0 0 0 -2.6600 1.5400 0.0000 C 0 0 0 0 0 0 -4.1600 0.6800 0.0000 F 0 0 0 0 0 0 -3.1600 -1.1000 0.0000 N 0 0 0 0 0 0 -2.5200 -1.8500 0.0000 C 0 0 0 0 0 0 -2.7300 -2.8500 0.0000 C 0 0 0 0 0 0 -3.6500 -3.2600 0.0000 C 0 0 0 0 0 0 -4.5500 -2.8300 0.0000 C 0 0 0 0 0 0 -4.7900 -1.8700 0.0000 C 0 0 0 0 0 0 -4.1600 -1.1000 0.0000 C 0 0 0 0 0 0 -0.2100 0.6800 0.0000 N 0 0 0 0 0 0 0.2800 1.5400 0.0000 C 0 0 0 0 0 0 1.3000 1.5400 0.0000 C 0 0 0 0 0 0 1.7900 0.6800 0.0000 N 0 0 0 0 0 0 2.8000 0.6700 0.0000 C 0 0 0 0 0 0 3.2900 -0.2400 0.0000 C 0 0 0 0 0 0 4.2900 -0.2400 0.0000 C 0 0 0 0 0 0 4.7900 0.6400 0.0000 F 0 0 0 0 0 0 4.7800 -1.1000 0.0000 C 0 0 0 0 0 0 4.2900 -1.9300 0.0000 C 0 0 0 0 0 0 3.2900 -1.9300 0.0000 C 0 0 0 0 0 0 2.7900 -1.1000 0.0000 C 0 0 0 0 0 0 1.7900 -1.1000 0.0000 F 0 0 0 0 0 0 3.2500 1.5600 0.0000 O 0 0 0 0 0 0 1.3000 -0.2100 0.0000 C 0 0 0 0 0 0 0.2800 -0.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 2 4 2 0 5 6 1 0 5 18 1 0 6 7 2 0 7 8 1 0 7 11 1 0 8 9 2 0 8 10 1 0 11 12 1 0 11 17 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 18 33 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 32 1 0 22 23 1 0 22 31 2 0 23 24 2 0 23 29 1 0 24 25 1 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 32 33 1 0 M CHG 2 2 1 3 -1 M END > (7038) ST045715 > (7038) C23H25F3N4O3 > (7038) 462.471862792969 > (7038) > (7038) 88 > (7038) F > (7038) 11 > (7038) MyriaScreenII > (7038) http://myriascreen.com/ > (7038) c1([N+]([O-])=O)c(cc(c(c1)F)N1CCCCCC1)N1CCN(C(c2c(F)cccc2F)=O)CC1 > (7038) 4-(5-azaperhydroepinyl-4-fluoro-2-nitrophenyl)piperazinyl 2,6-difluorophenyl k etone > (7038) 7 > (7038) 4 > (7038) 0 > (7038) -5.70045709609985 > (7038) 5.61862802505493 > (7038) 3 > (7038) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 1.4900 0.0000 0.0000 C 0 0 0 0 0 0 0.5000 0.0000 0.0000 C 0 0 0 0 0 0 -0.0300 -0.8800 0.0000 C 0 0 0 0 0 0 -1.0100 -0.8800 0.0000 C 0 0 0 0 0 0 -1.5200 0.0000 0.0000 C 0 0 0 0 0 0 -1.0000 0.8500 0.0000 C 0 0 0 0 0 0 -0.0100 0.8500 0.0000 C 0 0 0 0 0 0 0.4600 1.7200 0.0000 C 0 0 0 0 0 0 -2.5300 0.0000 0.0000 O 0 0 0 0 0 0 -1.4700 -1.7500 0.0000 Cl 0 0 0 0 0 0 1.4900 0.9900 0.0000 C 0 0 0 0 0 0 1.4900 1.9700 0.0000 F 0 0 0 0 0 0 2.5300 0.9900 0.0000 F 0 0 0 0 0 0 0.4700 0.9900 0.0000 F 0 0 0 0 0 0 1.4900 -1.0100 0.0000 C 0 0 0 0 0 0 1.4900 -1.9700 0.0000 F 0 0 0 0 0 0 2.5200 -1.0100 0.0000 F 0 0 0 0 0 0 0.4900 -1.0100 0.0000 F 0 0 0 0 0 0 2.4700 0.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 15 1 0 1 19 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 11 12 1 0 11 13 1 0 11 14 1 0 15 16 1 0 15 17 1 0 15 18 1 0 M END > (7039) ST045752 > (7039) C10H7ClF6O2 > (7039) 308.607513427734 > (7039) > (7039) 88 > (7039) G > (7039) 11 > (7039) MyriaScreenII > (7039) http://myriascreen.com/ > (7039) C(c1cc(Cl)c(cc1C)O)(C(F)(F)F)(C(F)(F)F)O > (7039) 2-(5-chloro-4-hydroxy-2-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol > (7039) 2 > (7039) 4 > (7039) 3 > (7039) -3.69300603866577 > (7039) 3.40149974822998 > (7039) 2 > (7039) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.5900 -0.6200 0.0000 N 0 0 0 0 0 0 -2.6000 -0.6200 0.0000 C 0 0 0 0 0 0 -2.9000 0.3200 0.0000 N 0 0 0 0 0 0 -2.1000 0.9000 0.0000 N 0 0 0 0 0 0 -1.2900 0.3200 0.0000 C 0 0 0 0 0 0 -0.3300 0.6200 0.0000 S 0 0 0 0 0 0 -0.3400 1.6300 0.0000 C 0 0 0 0 0 0 0.5300 2.1300 0.0000 C 0 0 0 0 0 0 1.4000 1.6400 0.0000 N 0 0 0 0 0 0 2.3700 1.9100 0.0000 C 0 0 0 0 0 0 3.0800 1.2100 0.0000 C 0 0 0 0 0 0 4.0400 1.4700 0.0000 C 0 0 0 0 0 0 4.7600 0.7700 0.0000 Br 0 0 0 0 0 0 4.2900 2.4400 0.0000 C 0 0 0 0 0 0 3.5700 3.1500 0.0000 C 0 0 0 0 0 0 2.6100 2.8800 0.0000 C 0 0 0 0 0 0 0.5200 3.1400 0.0000 O 0 0 0 0 0 0 -3.1800 -1.4300 0.0000 C 0 0 0 0 0 0 -2.7800 -2.3400 0.0000 C 0 0 0 0 0 0 -3.3600 -3.1500 0.0000 N 0 0 0 0 0 0 -4.3500 -3.0500 0.0000 C 0 0 0 0 0 0 -4.7600 -2.1300 0.0000 C 0 0 0 0 0 0 -4.1600 -1.3200 0.0000 C 0 0 0 0 0 0 -1.0100 -1.4400 0.0000 C 0 0 0 0 0 0 -0.0400 -1.1700 0.0000 C 0 0 0 0 0 0 0.6700 -1.8700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 24 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 24 25 1 0 25 26 2 0 M END > (7040) ST045856 > (7040) C18H16BrN5OS > (7040) 430.328125 > (7040) > (7040) 88 > (7040) H > (7040) 11 > (7040) MyriaScreenII > (7040) http://myriascreen.com/ > (7040) n1(c(nnc1SCC(Nc1cc(Br)ccc1)=O)c1cnccc1)CC=C > (7040) N-(3-bromophenyl)-2-(4-prop-2-enyl-5-(3-pyridyl)(1,2,4-triazol-3-ylthio))aceta mide > (7040) 6 > (7040) 4 > (7040) 6 > (7040) -4.96989631652832 > (7040) 4.31496524810791 > (7040) 1 > (7040) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -3.8200 -0.2400 0.0000 C 0 0 0 0 0 0 -3.8200 -1.2200 0.0000 C 0 0 0 0 0 0 -2.9700 -1.7100 0.0000 N 0 0 0 0 0 0 -2.1200 -1.2200 0.0000 C 0 0 0 0 0 0 -2.1200 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9700 0.2500 0.0000 C 0 0 0 0 0 0 -2.9700 1.2200 0.0000 O 0 0 0 0 0 0 -1.2700 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.2500 0.0000 C 0 0 0 0 0 0 1.2700 -0.2400 0.0000 S 0 0 0 0 0 0 2.1200 0.2500 0.0000 C 0 0 0 0 0 0 2.1200 1.2300 0.0000 C 0 0 0 0 0 0 0.4200 1.2300 0.0000 N 0 0 0 0 0 0 2.9700 1.7200 0.0000 C 0 0 0 0 0 0 3.8200 1.2300 0.0000 C 0 0 0 0 0 0 4.6700 1.7200 0.0000 C 0 0 0 0 0 0 4.6700 2.6900 0.0000 C 0 0 0 0 0 0 3.8200 3.1800 0.0000 C 0 0 0 0 0 0 2.9700 2.6900 0.0000 C 0 0 0 0 0 0 5.5100 3.1800 0.0000 Cl 0 0 0 0 0 0 -1.2700 1.2300 0.0000 O 0 0 0 0 0 0 -1.2700 -1.7200 0.0000 O 0 0 0 0 0 0 -2.9700 -2.6900 0.0000 C 0 0 0 0 0 0 -2.1200 -3.1800 0.0000 C 0 0 0 0 0 0 -1.2700 -2.6900 0.0000 C 0 0 0 0 0 0 -0.4300 -3.1800 0.0000 C 0 0 0 0 0 0 0.4200 -2.6900 0.0000 C 0 0 0 0 0 0 -4.6700 -1.7100 0.0000 C 0 0 0 0 0 0 -5.5100 -1.2200 0.0000 C 0 0 0 0 0 0 -5.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6700 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 32 1 0 2 3 1 0 2 29 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 23 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 22 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 29 30 2 0 30 31 1 0 31 32 2 0 M END > (7041) R337471 > (7041) C24H22ClN3O3S > (7041) 467.975799560547 > (7041) > (7041) 89 > (7041) A > (7041) 2 > (7041) MyriaScreenII > (7041) http://myriascreen.com/ > (7041) c12c(n(c(c(c1O)C(Nc1scc(n1)c1ccc(cc1)Cl)=O)=O)CCCCC)cccc2 > (7041) N-[4-(4-chlorophenyl)(1,3-thiazol-2-yl)](4-hydroxy-2-oxo-1-pentyl(3-hydroquino lyl))carboxamide > (7041) 6 > (7041) 3 > (7041) 6 > (7041) -5.98904609680176 > (7041) 6.54681587219238 > (7041) 3 > (7041) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7400 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7400 1.0000 0.0000 C 0 0 0 0 0 0 -1.7400 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8600 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 4.3300 2.5000 0.0000 Cl 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 -1.7400 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (7042) R337544 > (7042) C22H23ClN2O3 > (7042) 398.889007568359 > (7042) > (7042) 89 > (7042) B > (7042) 2 > (7042) MyriaScreenII > (7042) http://myriascreen.com/ > (7042) c12c(n(c(c(c1O)C(Nc1ccc(cc1)Cl)=O)=O)CCCCCC)cccc2 > (7042) N-(4-chlorophenyl)(1-hexyl-4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide > (7042) 5 > (7042) 3 > (7042) 7 > (7042) -5.63753366470337 > (7042) 6.43227243423462 > (7042) 3 > (7042) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.9300 0.4800 0.0000 N 0 0 0 0 0 0 -2.9300 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 -0.9700 0.0000 N 0 0 0 0 0 0 -1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 0.9600 0.0000 C 0 0 0 0 0 0 -2.0900 1.9300 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 1.2600 -0.9700 0.0000 S 0 0 0 0 0 0 2.0900 -0.4900 0.0000 C 0 0 0 0 0 0 2.9300 -0.9700 0.0000 C 0 0 0 0 0 0 3.7700 -0.4900 0.0000 C 0 0 0 0 0 0 2.0900 -1.4500 0.0000 C 0 0 0 0 0 0 1.2600 0.9600 0.0000 C 0 0 0 0 0 0 2.0900 0.4800 0.0000 C 0 0 0 0 0 0 2.9300 0.9600 0.0000 C 0 0 0 0 0 0 -2.0900 -1.9300 0.0000 C 0 0 0 0 0 0 -3.7700 -0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 16 17 1 0 17 18 1 0 M END > (7043) R337722 > (7043) C13H20N4O2S > (7043) 296.3935546875 > (7043) > (7043) 89 > (7043) C > (7043) 2 > (7043) MyriaScreenII > (7043) http://myriascreen.com/ > (7043) [nH]1c(n(c2c(c1=O)n(c(n2)SC(CC)C)CCC)C)=O > (7043) 3-methyl-8-(methylpropylthio)-7-propyl-1,3,7-trihydropurine-2,6-dione > (7043) 6 > (7043) 4 > (7043) 5 > (7043) -4.05680370330811 > (7043) 2.53631019592285 > (7043) 2 > (7043) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7400 -1.7400 0.0000 N 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7400 0.2500 0.0000 C 0 0 0 0 0 0 -1.7400 1.2600 0.0000 O 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 1.7400 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 N 0 0 0 0 0 0 3.4700 0.2600 0.0000 C 0 0 0 0 0 0 3.4700 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 1.7400 1.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 O 0 0 0 0 0 0 0.0000 -1.7500 0.0000 O 0 0 0 0 0 0 -3.4700 -1.7400 0.0000 C 0 0 0 0 0 0 -4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4700 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (7044) R338141 > (7044) C16H13N3O3 > (7044) 295.297637939453 > (7044) > (7044) 89 > (7044) D > (7044) 2 > (7044) MyriaScreenII > (7044) http://myriascreen.com/ > (7044) c12c([nH]c(c(c1O)C(Nc1nc(ccc1)C)=O)=O)cccc2 > (7044) (4-hydroxy-2-oxo(3-hydroquinolyl))-N-(6-methyl(2-pyridyl))carboxamide > (7044) 6 > (7044) 4 > (7044) 2 > (7044) -3.82376837730408 > (7044) 2.39159631729126 > (7044) 3 > (7044) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 N 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7600 0.0000 O 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 0.8600 0.2500 0.0000 N 0 0 0 0 0 0 1.7300 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 2.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 4.3300 0.2500 0.0000 Cl 0 0 0 0 0 0 0.0000 1.7500 0.0000 O 0 0 0 0 0 0 0.0000 -1.2600 0.0000 O 0 0 0 0 0 0 -1.7300 -2.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.7500 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (7045) R338214 > (7045) C17H13ClN2O3 > (7045) 328.754608154297 > (7045) > (7045) 89 > (7045) E > (7045) 2 > (7045) MyriaScreenII > (7045) http://myriascreen.com/ > (7045) c12c(n(c(c(c1O)C(Nc1cc(ccc1)Cl)=O)=O)C)cccc2 > (7045) N-(3-chlorophenyl)(4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))carboxamide > (7045) 5 > (7045) 4 > (7045) 2 > (7045) -4.50661516189575 > (7045) 4.02712345123291 > (7045) 3 > (7045) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 -0.0100 1.0000 0.0000 C 0 0 0 0 0 0 0.8600 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.5900 0.5000 0.0000 C 0 0 0 0 0 0 2.5900 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 4.3300 -0.5000 0.0000 N 0 0 0 0 0 0 4.3300 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -0.0100 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 -1.0100 0.0000 O 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -3.4700 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -3.4700 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (7046) R338257 > (7046) C17H15N3O3 > (7046) 309.324523925781 > (7046) > (7046) 89 > (7046) F > (7046) 2 > (7046) MyriaScreenII > (7046) http://myriascreen.com/ > (7046) c12c(n(c(c(c1O)C(NCc1ccncc1)=O)=O)C)cccc2 > (7046) (4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))-N-(4-pyridylmethyl)carboxamide > (7046) 6 > (7046) 4 > (7046) 3 > (7046) -3.88044500350952 > (7046) 1.8593635559082 > (7046) 3 > (7046) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.5200 0.4800 0.0000 C 0 0 0 0 0 0 -2.5200 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 N 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 1.9400 0.0000 O 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 0.4800 0.0000 N 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 2.5200 0.4800 0.0000 C 0 0 0 0 0 0 2.5200 -0.4900 0.0000 C 0 0 0 0 0 0 4.2000 -0.4900 0.0000 C 0 0 0 0 0 0 4.2000 0.4800 0.0000 C 0 0 0 0 0 0 3.3600 0.9700 0.0000 O 0 0 0 0 0 0 0.0000 1.9400 0.0000 O 0 0 0 0 0 0 0.0000 -0.9800 0.0000 O 0 0 0 0 0 0 -1.6800 -1.9400 0.0000 C 0 0 0 0 0 0 -3.3600 -0.9700 0.0000 C 0 0 0 0 0 0 -4.2000 -0.4900 0.0000 C 0 0 0 0 0 0 -4.2000 0.4800 0.0000 C 0 0 0 0 0 0 -3.3600 0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 17 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (7047) R338273 > (7047) C16H18N2O4 > (7047) 302.329986572266 > (7047) > (7047) 89 > (7047) G > (7047) 2 > (7047) MyriaScreenII > (7047) http://myriascreen.com/ > (7047) c12c(n(c(c(c1O)C(NCC1CCCO1)=O)=O)C)cccc2 > (7047) (4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))-N-(oxolan-2-ylmethyl)carboxamide > (7047) 6 > (7047) 4 > (7047) 4 > (7047) -3.9319372177124 > (7047) 2.26226210594177 > (7047) 4 > (7047) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.5900 -1.0000 0.0000 N 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.5900 1.0000 0.0000 C 0 0 0 0 0 0 -2.5900 2.0000 0.0000 O 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 N 0 0 0 0 0 0 0.8600 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 1.0000 0.0000 C 0 0 0 0 0 0 5.1900 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 O 0 0 0 0 0 0 -0.8600 -1.0100 0.0000 O 0 0 0 0 0 0 -2.5900 -2.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -5.1900 -0.5000 0.0000 C 0 0 0 0 0 0 -5.1900 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 17 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (7048) R338281 > (7048) C17H22N2O3 > (7048) 302.373352050781 > (7048) > (7048) 89 > (7048) H > (7048) 2 > (7048) MyriaScreenII > (7048) http://myriascreen.com/ > (7048) c12c(n(c(c(c1O)C(NCCCCCC)=O)=O)C)cccc2 > (7048) N-hexyl(4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))carboxamide > (7048) 5 > (7048) 4 > (7048) 7 > (7048) -4.58479881286621 > (7048) 4.22790145874023 > (7048) 3 > (7048) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 1 0 0 0 0 0999 V2000 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2400 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7400 0.0000 N 0 0 0 0 0 0 0.0000 -1.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2600 0.0000 O 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 1 0 0 0 2.6000 -0.7500 0.0000 H 0 0 0 0 0 0 3.4700 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 3.4600 2.7500 0.0000 C 0 0 0 0 0 0 2.6000 3.2500 0.0000 C 0 0 0 0 0 0 1.7400 2.7500 0.0000 C 0 0 0 0 0 0 1.7400 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 O 0 0 0 0 0 0 0.8700 -1.7400 0.0000 O 0 0 0 0 0 0 -0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7400 0.0000 C 0 0 0 0 0 0 -3.4700 -1.2400 0.0000 C 0 0 0 0 0 0 -3.4700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 20 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 19 2 0 10 9 1 0 10 11 1 1 10 12 1 0 10 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 21 22 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (7049) R338311 > (7049) C20H20N2O3 > (7049) 336.390472412109 > (7049) > (7049) 89 > (7049) A > (7049) 3 > (7049) MyriaScreenII > (7049) http://myriascreen.com/ > (7049) c12c(n(c(c(c1O)C(N[C@@H](C)c1ccccc1)=O)=O)CC)cccc2 > (7049) N-((1S)-1-phenylethyl)(1-ethyl-4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide > (7049) 5 > (7049) 4 > (7049) 4 > (7049) -4.89758491516113 > (7049) 4.73249816894531 > (7049) 3 > (7049) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7400 -0.7500 0.0000 N 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 -1.7400 1.2500 0.0000 C 0 0 0 0 0 0 -1.7400 2.2600 0.0000 O 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 N 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 N 0 0 0 0 0 0 4.3300 0.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 2.2500 0.0000 O 0 0 0 0 0 0 0.0000 -0.7500 0.0000 O 0 0 0 0 0 0 -1.7400 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.2600 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4700 -0.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.7500 0.0000 C 0 0 0 0 0 0 -3.4700 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 19 20 1 0 20 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (7050) R338443 > (7050) C19H19N3O3 > (7050) 337.378265380859 > (7050) > (7050) 89 > (7050) B > (7050) 3 > (7050) MyriaScreenII > (7050) http://myriascreen.com/ > (7050) c12c(n(c(c(c1O)C(NCc1ccncc1)=O)=O)CCC)cccc2 > (7050) (4-hydroxy-2-oxo-1-propyl(3-hydroquinolyl))-N-(4-pyridylmethyl)carboxamide > (7050) 6 > (7050) 4 > (7050) 5 > (7050) -4.34202909469604 > (7050) 2.85309958457947 > (7050) 3 > (7050) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.1600 0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 O 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 0.4400 -1.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.8900 -0.5000 0.0000 C 0 0 0 0 0 0 -3.8900 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 16 1 0 12 13 2 0 13 14 1 0 14 15 2 0 19 20 1 0 20 21 1 0 21 22 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (7051) R338508 > (7051) C20H20N2O4 > (7051) 352.389892578125 > (7051) > (7051) 89 > (7051) C > (7051) 3 > (7051) MyriaScreenII > (7051) http://myriascreen.com/ > (7051) c12c(n(c(c(c1O)C(Nc1c(cccc1)O)=O)=O)CCCC)cccc2 > (7051) (1-butyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-(2-hydroxyphenyl)carboxamide > (7051) 6 > (7051) 4 > (7051) 6 > (7051) -4.58094882965088 > (7051) 4.13979244232178 > (7051) 4 > (7051) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -1.2900 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 N 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 2.2500 0.0000 O 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.7500 0.0000 N 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 2.2500 0.0000 O 0 0 0 0 0 0 1.3100 -0.7500 0.0000 O 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -2.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0200 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0200 0.7500 0.0000 C 0 0 0 0 0 0 -2.1600 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 13 1 0 4 5 1 0 4 12 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 11 2 0 9 10 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (7052) R338516 > (7052) C15H18N2O3 > (7052) 274.319610595703 > (7052) > (7052) 89 > (7052) D > (7052) 3 > (7052) MyriaScreenII > (7052) http://myriascreen.com/ > (7052) c12c(n(c(c(c1O)C(NC)=O)=O)CCCC)cccc2 > (7052) (1-butyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-methylcarboxamide > (7052) 5 > (7052) 4 > (7052) 5 > (7052) -4.13278913497925 > (7052) 3.23357439041138 > (7052) 3 > (7052) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.1600 0.7500 0.0000 C 0 0 0 0 0 0 -2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 N 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.2500 0.0000 O 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 N 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 4.7700 -0.2500 0.0000 C 0 0 0 0 0 0 4.7700 0.7500 0.0000 N 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 2.2500 0.0000 O 0 0 0 0 0 0 0.4400 -0.7500 0.0000 O 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -2.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -2.2500 0.0000 C 0 0 0 0 0 0 -4.7700 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.8900 -0.2500 0.0000 C 0 0 0 0 0 0 -3.8900 0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (7053) R338559 > (7053) C21H23N3O3 > (7053) 365.432037353516 > (7053) > (7053) 89 > (7053) E > (7053) 3 > (7053) MyriaScreenII > (7053) http://myriascreen.com/ > (7053) c12c(n(c(c(c1O)C(NCc1cccnc1)=O)=O)CCCCC)cccc2 > (7053) (4-hydroxy-2-oxo-1-pentyl(3-hydroquinolyl))-N-(3-pyridylmethyl)carboxamide > (7053) 6 > (7053) 4 > (7053) 8 > (7053) -4.83133029937744 > (7053) 3.94030261039734 > (7053) 3 > (7053) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.1600 0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 -0.4900 0.0000 C 0 0 0 0 0 0 -1.3000 -0.9900 0.0000 N 0 0 0 0 0 0 -0.4300 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0100 0.0000 O 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 4.7700 0.5000 0.0000 Cl 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 0.4400 -1.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -2.5000 0.0000 C 0 0 0 0 0 0 -4.7700 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.9900 0.0000 C 0 0 0 0 0 0 -3.8900 -0.4900 0.0000 C 0 0 0 0 0 0 -3.8900 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (7054) R338567 > (7054) C21H21ClN2O3 > (7054) 384.862121582031 > (7054) > (7054) 89 > (7054) F > (7054) 3 > (7054) MyriaScreenII > (7054) http://myriascreen.com/ > (7054) c12c(n(c(c(c1O)C(Nc1cc(ccc1)Cl)=O)=O)CCCCC)cccc2 > (7054) N-(3-chlorophenyl)(4-hydroxy-2-oxo-1-pentyl(3-hydroquinolyl))carboxamide > (7054) 5 > (7054) 3 > (7054) 6 > (7054) -5.43022108078003 > (7054) 6.01503324508667 > (7054) 3 > (7054) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 1 0 0 0 0 0999 V2000 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.2900 -1.2400 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7400 0.0000 N 0 0 0 0 0 0 0.4300 -1.2400 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2600 0.0000 O 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 N 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 1 0 0 0 3.0300 -0.7500 0.0000 H 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.7500 0.0000 C 0 0 0 0 0 0 3.9000 2.7500 0.0000 C 0 0 0 0 0 0 3.0300 3.2500 0.0000 C 0 0 0 0 0 0 2.1700 2.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 O 0 0 0 0 0 0 1.3100 -1.7500 0.0000 O 0 0 0 0 0 0 -0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -3.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -2.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -3.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -2.7500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.7400 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2400 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 29 1 0 2 3 1 0 2 26 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 20 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 19 2 0 10 9 1 0 10 11 1 1 10 12 1 0 10 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (7055) R338575 > (7055) C23H26N2O3 > (7055) 378.471130371094 > (7055) > (7055) 89 > (7055) G > (7055) 3 > (7055) MyriaScreenII > (7055) http://myriascreen.com/ > (7055) c12c(n(c(c(c1O)C(N[C@@H](C)(c1ccccc1))=O)=O)CCCCC)cccc2 > (7055) N-((1S)-1-phenylethyl)(4-hydroxy-2-oxo-1-pentyl(3-hydroquinolyl))carboxamide > (7055) 5 > (7055) 3 > (7055) 7 > (7055) -5.59054851531982 > (7055) 6.22369050979614 > (7055) 3 > (7055) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8700 -0.9900 0.0000 N 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0100 0.0000 O 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 N 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 3.4700 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 1.0000 0.0000 C 0 0 0 0 0 0 4.3300 2.0000 0.0000 C 0 0 0 0 0 0 3.4700 2.5000 0.0000 C 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 5.2000 2.5000 0.0000 I 0 0 0 0 0 0 0.8700 2.0000 0.0000 O 0 0 0 0 0 0 0.8700 -1.0000 0.0000 O 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 -3.4700 -2.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -2.0000 0.0000 C 0 0 0 0 0 0 -5.2000 -2.5000 0.0000 C 0 0 0 0 0 0 -2.5900 -0.9900 0.0000 C 0 0 0 0 0 0 -3.4600 -0.4900 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -2.5900 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (7056) R338605 > (7056) C22H23IN2O3 > (7056) 490.340759277344 > (7056) > (7056) 89 > (7056) H > (7056) 3 > (7056) MyriaScreenII > (7056) http://myriascreen.com/ > (7056) c12c(n(c(c(c1O)C(Nc1ccc(cc1)I)=O)=O)CCCCCC)cccc2 > (7056) (1-hexyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-(4-iodophenyl)carboxamide > (7056) 5 > (7056) 3 > (7056) 7 > (7056) -5.9964394569397 > (7056) 7.19807863235474 > (7056) 3 > (7056) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 N 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 O 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 N 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4700 -1.5000 0.0000 C 0 0 0 0 0 0 4.3300 -1.0000 0.0000 N 0 0 0 0 0 0 4.3300 0.0000 0.0000 C 0 0 0 0 0 0 3.4700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 O 0 0 0 0 0 0 0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 -3.4700 -1.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 0.0000 0.0000 C 0 0 0 0 0 0 -3.4700 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (7057) R338621 > (7057) C16H13N3O3 > (7057) 295.297637939453 > (7057) > (7057) 89 > (7057) A > (7057) 4 > (7057) MyriaScreenII > (7057) http://myriascreen.com/ > (7057) c12c([nH]c(c(c1O)C(NCc1ccncc1)=O)=O)cccc2 > (7057) (4-hydroxy-2-oxo(3-hydroquinolyl))-N-(4-pyridylmethyl)carboxamide > (7057) 6 > (7057) 4 > (7057) 3 > (7057) -3.53672385215759 > (7057) 1.40446412563324 > (7057) 3 > (7057) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.7400 0.4900 0.0000 C 0 0 0 0 0 0 -1.7400 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8800 -1.0000 0.0000 N 0 0 0 0 0 0 -0.0100 -0.5100 0.0000 C 0 0 0 0 0 0 -0.0100 0.4900 0.0000 C 0 0 0 0 0 0 -0.8800 0.9900 0.0000 C 0 0 0 0 0 0 -0.8800 2.0000 0.0000 O 0 0 0 0 0 0 0.8600 0.9900 0.0000 C 0 0 0 0 0 0 1.7300 0.4900 0.0000 N 0 0 0 0 0 0 2.6000 0.9900 0.0000 C 0 0 0 0 0 0 3.4700 0.4900 0.0000 C 0 0 0 0 0 0 2.6000 1.9900 0.0000 C 0 0 0 0 0 0 0.8600 1.9900 0.0000 O 0 0 0 0 0 0 0.8600 -1.0100 0.0000 O 0 0 0 0 0 0 -0.8800 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4700 -0.5100 0.0000 C 0 0 0 0 0 0 -3.4700 0.4900 0.0000 C 0 0 0 0 0 0 -2.6000 0.9900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 14 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 13 2 0 9 10 1 0 10 11 1 0 10 12 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (7058) R338664 > (7058) C14H16N2O3 > (7058) 260.292724609375 > (7058) > (7058) 89 > (7058) B > (7058) 4 > (7058) MyriaScreenII > (7058) http://myriascreen.com/ > (7058) c12c(n(c(c(c1O)C(NC(C)C)=O)=O)C)cccc2 > (7058) (4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))-N-(methylethyl)carboxamide > (7058) 5 > (7058) 4 > (7058) 3 > (7058) -3.87617325782776 > (7058) 2.73638415336609 > (7058) 3 > (7058) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.4900 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5100 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0100 0.0000 N 0 0 0 0 0 0 -1.3000 -0.5100 0.0000 C 0 0 0 0 0 0 -1.3000 0.4900 0.0000 C 0 0 0 0 0 0 -2.1700 0.9900 0.0000 C 0 0 0 0 0 0 -2.1700 2.0000 0.0000 O 0 0 0 0 0 0 -0.4300 0.9900 0.0000 C 0 0 0 0 0 0 0.4300 0.4900 0.0000 N 0 0 0 0 0 0 1.3000 0.9900 0.0000 C 0 0 0 0 0 0 2.1700 0.4900 0.0000 C 0 0 0 0 0 0 2.1700 -0.5100 0.0000 C 0 0 0 0 0 0 3.0300 -1.0100 0.0000 C 0 0 0 0 0 0 3.9000 -0.5100 0.0000 C 0 0 0 0 0 0 3.9000 0.4900 0.0000 C 0 0 0 0 0 0 3.0300 0.9900 0.0000 C 0 0 0 0 0 0 4.7700 -1.0100 0.0000 Cl 0 0 0 0 0 0 -0.4300 1.9900 0.0000 O 0 0 0 0 0 0 -0.4300 -1.0100 0.0000 O 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0100 0.0000 C 0 0 0 0 0 0 -4.7700 -0.5100 0.0000 C 0 0 0 0 0 0 -4.7700 0.4900 0.0000 C 0 0 0 0 0 0 -3.9000 0.9900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (7059) R338699 > (7059) C18H15ClN2O3 > (7059) 342.781494140625 > (7059) > (7059) 89 > (7059) C > (7059) 4 > (7059) MyriaScreenII > (7059) http://myriascreen.com/ > (7059) c12c(n(c(c(c1O)C(NCc1ccc(cc1)Cl)=O)=O)C)cccc2 > (7059) N-[(4-chlorophenyl)methyl](4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))carboxami de > (7059) 5 > (7059) 4 > (7059) 3 > (7059) -4.70892286300659 > (7059) 4.33200168609619 > (7059) 3 > (7059) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.4900 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0100 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.4900 0.0000 C 0 0 0 0 0 0 3.4600 0.9900 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.4900 0.0000 Cl 0 0 0 0 0 0 0.0000 1.9900 0.0000 O 0 0 0 0 0 0 0.0000 -1.0100 0.0000 O 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0100 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5100 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 19 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (7060) R338729 > (7060) C18H15ClN2O3 > (7060) 342.781494140625 > (7060) > (7060) 89 > (7060) D > (7060) 4 > (7060) MyriaScreenII > (7060) http://myriascreen.com/ > (7060) c12c(n(c(c(c1O)C(Nc1cc(ccc1)Cl)=O)=O)CC)cccc2 > (7060) N-(3-chlorophenyl)(1-ethyl-4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide > (7060) 5 > (7060) 4 > (7060) 3 > (7060) -4.7372612953186 > (7060) 4.52384567260742 > (7060) 3 > (7060) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.5900 0.7400 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2600 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7600 0.0000 N 0 0 0 0 0 0 -0.8600 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8600 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 2.2500 0.0000 O 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 N 0 0 0 0 0 0 1.7400 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 N 0 0 0 0 0 0 3.4700 -0.7500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.7500 0.0000 C 0 0 0 0 0 0 3.4700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 2.2400 0.0000 O 0 0 0 0 0 0 0.0000 -0.7600 0.0000 O 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8600 -2.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4700 -0.7600 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2600 0.0000 C 0 0 0 0 0 0 -4.3300 0.7500 0.0000 C 0 0 0 0 0 0 -3.4700 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 19 20 1 0 20 21 2 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (7061) R338745 > (7061) C19H17N3O3 > (7061) 335.362396240234 > (7061) > (7061) 89 > (7061) E > (7061) 4 > (7061) MyriaScreenII > (7061) http://myriascreen.com/ > (7061) c12c(n(c(c(c1O)C(NCc1ncccc1)=O)=O)CC=C)cccc2 > (7061) (4-hydroxy-2-oxo-1-prop-2-enyl(3-hydroquinolyl))-N-(2-pyridylmethyl)carboxamid e > (7061) 6 > (7061) 4 > (7061) 6 > (7061) -4.31241083145142 > (7061) 2.79076051712036 > (7061) 3 > (7061) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.9900 0.0000 C 0 0 0 0 0 0 -2.6100 -0.0100 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5100 0.0000 N 0 0 0 0 0 0 -0.8700 -0.0100 0.0000 C 0 0 0 0 0 0 -0.8700 0.9900 0.0000 C 0 0 0 0 0 0 -1.7300 1.4900 0.0000 C 0 0 0 0 0 0 -1.7300 2.4900 0.0000 O 0 0 0 0 0 0 -0.0100 1.4800 0.0000 C 0 0 0 0 0 0 -0.0100 2.4800 0.0000 O 0 0 0 0 0 0 0.8600 0.9900 0.0000 N 0 0 0 0 0 0 1.7300 1.4900 0.0000 C 0 0 0 0 0 0 2.6000 0.9900 0.0000 C 0 0 0 0 0 0 3.4700 1.4900 0.0000 C 0 0 0 0 0 0 3.4700 2.4900 0.0000 C 0 0 0 0 0 0 2.6000 2.9900 0.0000 C 0 0 0 0 0 0 1.7300 2.4900 0.0000 C 0 0 0 0 0 0 4.3400 0.9900 0.0000 Cl 0 0 0 0 0 0 -0.0100 -0.5100 0.0000 O 0 0 0 0 0 0 -1.7300 -1.4900 0.0000 C 0 0 0 0 0 0 -0.8700 -1.9900 0.0000 C 0 0 0 0 0 0 -0.0100 -1.4900 0.0000 C 0 0 0 0 0 0 -0.8700 -2.9900 0.0000 C 0 0 0 0 0 0 -3.4700 -0.5100 0.0000 C 0 0 0 0 0 0 -4.3400 -0.0100 0.0000 C 0 0 0 0 0 0 -4.3400 0.9900 0.0000 C 0 0 0 0 0 0 -3.4700 1.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 19 20 1 0 20 21 1 0 20 22 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (7062) R338877 > (7062) C20H19ClN2O3 > (7062) 370.835235595703 > (7062) > (7062) 89 > (7062) F > (7062) 4 > (7062) MyriaScreenII > (7062) http://myriascreen.com/ > (7062) c12c(n(c(c(c1O)C(=O)Nc1cc(ccc1)Cl)=O)CC(C)C)cccc2 > (7062) N-(3-chlorophenyl)[4-hydroxy-1-(2-methylpropyl)-2-oxo(3-hydroquinolyl)]carboxa mide > (7062) 5 > (7062) 4 > (7062) 4 > (7062) -5.19913053512573 > (7062) 5.51786708831787 > (7062) 3 > (7062) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -3.3900 -0.2600 0.0000 C 0 0 0 0 0 0 -3.3900 -1.2400 0.0000 C 0 0 0 0 0 0 -2.5500 -1.7200 0.0000 N 0 0 0 0 0 0 -1.7000 -1.2400 0.0000 C 0 0 0 0 0 0 -1.7000 -0.2600 0.0000 C 0 0 0 0 0 0 -2.5500 0.2300 0.0000 C 0 0 0 0 0 0 -2.5500 1.2100 0.0000 O 0 0 0 0 0 0 -0.8500 0.2300 0.0000 C 0 0 0 0 0 0 -0.8500 1.2100 0.0000 O 0 0 0 0 0 0 0.0000 -0.2600 0.0000 N 0 0 0 0 0 0 0.8500 0.2400 0.0000 C 0 0 0 0 0 0 1.7000 -0.2500 0.0000 S 0 0 0 0 0 0 2.5500 0.2400 0.0000 C 0 0 0 0 0 0 2.5500 1.2200 0.0000 C 0 0 0 0 0 0 0.8500 1.2200 0.0000 N 0 0 0 0 0 0 3.4000 1.7100 0.0000 C 0 0 0 0 0 0 4.2400 1.2200 0.0000 C 0 0 0 0 0 0 5.0900 1.7100 0.0000 C 0 0 0 0 0 0 5.0900 2.6900 0.0000 C 0 0 0 0 0 0 4.2400 3.1800 0.0000 C 0 0 0 0 0 0 3.3900 2.6900 0.0000 C 0 0 0 0 0 0 -0.8500 -1.7200 0.0000 O 0 0 0 0 0 0 -2.5500 -2.6900 0.0000 C 0 0 0 0 0 0 -1.7000 -3.1800 0.0000 C 0 0 0 0 0 0 -0.8600 -2.6900 0.0000 C 0 0 0 0 0 0 -0.0100 -3.1800 0.0000 C 0 0 0 0 0 0 0.8500 -2.6900 0.0000 C 0 0 0 0 0 0 -4.2400 -1.7200 0.0000 C 0 0 0 0 0 0 -5.0900 -1.2400 0.0000 C 0 0 0 0 0 0 -5.0900 -0.2600 0.0000 C 0 0 0 0 0 0 -4.2400 0.2300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 31 1 0 2 3 1 0 2 28 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 22 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 28 29 2 0 29 30 1 0 30 31 2 0 M END > (7063) R338885 > (7063) C24H23N3O3S > (7063) 433.531036376953 > (7063) > (7063) 89 > (7063) G > (7063) 4 > (7063) MyriaScreenII > (7063) http://myriascreen.com/ > (7063) c12c(n(c(c(c1O)C(=O)Nc1scc(n1)c1ccccc1)=O)CCCCC)cccc2 > (7063) (4-hydroxy-2-oxo-1-pentyl(3-hydroquinolyl))-N-(4-phenyl(1,3-thiazol-2-yl))carb oxamide > (7063) 6 > (7063) 3 > (7063) 6 > (7063) -5.80102300643921 > (7063) 6.19471311569214 > (7063) 3 > (7063) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.7400 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2600 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7600 0.0000 N 0 0 0 0 0 0 -0.8700 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8700 0.7400 0.0000 C 0 0 0 0 0 0 -1.7300 1.2400 0.0000 C 0 0 0 0 0 0 -1.7300 2.2500 0.0000 O 0 0 0 0 0 0 -0.0100 1.2400 0.0000 C 0 0 0 0 0 0 -0.0100 2.2300 0.0000 O 0 0 0 0 0 0 0.8600 0.7400 0.0000 N 0 0 0 0 0 0 1.7300 1.2400 0.0000 C 0 0 0 0 0 0 2.6000 0.7400 0.0000 N 0 0 0 0 0 0 3.4700 1.2400 0.0000 C 0 0 0 0 0 0 3.4700 2.2400 0.0000 C 0 0 0 0 0 0 2.6000 2.7500 0.0000 C 0 0 0 0 0 0 1.7300 2.2400 0.0000 C 0 0 0 0 0 0 4.3400 0.7400 0.0000 C 0 0 0 0 0 0 -0.0100 -0.7600 0.0000 O 0 0 0 0 0 0 -1.7300 -1.7400 0.0000 C 0 0 0 0 0 0 -0.8700 -2.2400 0.0000 C 0 0 0 0 0 0 -0.0100 -1.7400 0.0000 C 0 0 0 0 0 0 0.8600 -2.2400 0.0000 C 0 0 0 0 0 0 -0.0100 -2.7500 0.0000 C 0 0 0 0 0 0 -3.4700 -0.7600 0.0000 C 0 0 0 0 0 0 -4.3400 -0.2600 0.0000 C 0 0 0 0 0 0 -4.3400 0.7400 0.0000 C 0 0 0 0 0 0 -3.4700 1.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (7064) R338893 > (7064) C21H23N3O3 > (7064) 365.432037353516 > (7064) > (7064) 89 > (7064) H > (7064) 4 > (7064) MyriaScreenII > (7064) http://myriascreen.com/ > (7064) c12c(n(c(c(c1O)C(=O)Nc1nc(ccc1)C)=O)CCC(C)C)cccc2 > (7064) [4-hydroxy-1-(3-methylbutyl)-2-oxo(3-hydroquinolyl)]-N-(6-methyl(2-pyridyl))ca rboxamide > (7064) 6 > (7064) 4 > (7064) 5 > (7064) -5.0910758972168 > (7064) 4.83438682556152 > (7064) 3 > (7064) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -3.3600 0.4800 0.0000 N 0 0 0 0 0 0 -3.3600 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5200 -0.9600 0.0000 N 0 0 0 0 0 0 -1.6800 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 0.4800 0.0000 C 0 0 0 0 0 0 -2.5200 0.9600 0.0000 C 0 0 0 0 0 0 -2.5200 1.9400 0.0000 O 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8500 -0.9700 0.0000 N 0 0 0 0 0 0 0.8400 -0.9600 0.0000 S 0 0 0 0 0 0 1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 2.5200 -0.9600 0.0000 C 0 0 0 0 0 0 3.3500 -0.4800 0.0000 C 0 0 0 0 0 0 4.1900 -0.9600 0.0000 C 0 0 0 0 0 0 3.3500 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.9600 0.0000 C 0 0 0 0 0 0 1.6800 0.4800 0.0000 C 0 0 0 0 0 0 0.8400 1.9300 0.0000 C 0 0 0 0 0 0 -2.5200 -1.9400 0.0000 C 0 0 0 0 0 0 -4.1900 -0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 M END > (7065) R338982 > (7065) C14H22N4O2S > (7065) 310.420440673828 > (7065) > (7065) 89 > (7065) A > (7065) 5 > (7065) MyriaScreenII > (7065) http://myriascreen.com/ > (7065) [nH]1c(n(c2c(c1=O)n(c(n2)SCCC(C)C)C(C)C)C)=O > (7065) 3-methyl-8-(3-methylbutylthio)-7-(methylethyl)-1,3,7-trihydropurine-2,6-dione > (7065) 6 > (7065) 4 > (7065) 5 > (7065) -4.3037371635437 > (7065) 3.0885591506958 > (7065) 2 > (7065) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.4300 1.4500 0.0000 C 0 0 0 0 0 0 0.4300 0.4800 0.0000 C 0 0 0 0 0 0 1.2700 0.0000 0.0000 N 0 0 0 0 0 0 2.1000 0.4800 0.0000 C 0 0 0 0 0 0 2.1000 1.4500 0.0000 N 0 0 0 0 0 0 1.2700 -0.9600 0.0000 C 0 0 0 0 0 0 0.4300 -1.4500 0.0000 C 0 0 0 0 0 0 0.4300 -2.4100 0.0000 C 0 0 0 0 0 0 1.2700 -2.8900 0.0000 C 0 0 0 0 0 0 2.1000 -2.4100 0.0000 C 0 0 0 0 0 0 2.1000 -1.4500 0.0000 C 0 0 0 0 0 0 -0.4000 0.0000 0.0000 C 0 0 0 0 0 0 -1.2400 0.4800 0.0000 C 0 0 0 0 0 0 -1.2400 1.4500 0.0000 C 0 0 0 0 0 0 -0.4000 1.9300 0.0000 C 0 0 0 0 0 0 -2.0700 1.9300 0.0000 N 0 0 0 0 0 0 -2.9100 1.4500 0.0000 O 0 0 0 0 0 0 -2.0700 2.8900 0.0000 O 0 0 0 0 0 0 2.9100 1.5400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 16 18 1 0 M CHG 2 16 1 18 -1 M END > (7066) R339350 > (7066) C13H10ClN3O2 > (7066) 275.694122314453 > (7066) > (7066) 89 > (7066) B > (7066) 5 > (7066) MyriaScreenII > (7066) http://myriascreen.com/ > (7066) c12c(n(cn2)c2ccccc2)ccc(c1)[N+](=O)[O-].Cl > (7066) 5-nitro-1-phenylbenzimidazole, chloride > (7066) 5 > (7066) 4 > (7066) 0 > (7066) -4.39282512664795 > (7066) 3.93024754524231 > (7066) 2 > (7066) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.3300 -0.4800 0.0000 O 0 0 0 0 0 0 -4.1700 0.0000 0.0000 C 0 0 0 0 0 0 -4.1700 0.9700 0.0000 C 0 0 0 0 0 0 -2.5000 0.9700 0.0000 C 0 0 0 0 0 0 -2.5100 0.0000 0.0000 C 0 0 0 0 0 0 -1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 -0.4800 0.0000 N 0 0 0 0 0 0 0.8300 0.0000 0.0000 C 0 0 0 0 0 0 1.6600 -0.4800 0.0000 N 0 0 0 0 0 0 2.5000 0.0000 0.0000 C 0 0 0 0 0 0 3.3300 -0.4800 0.0000 C 0 0 0 0 0 0 4.1700 0.0000 0.0000 C 0 0 0 0 0 0 4.1700 0.9600 0.0000 C 0 0 0 0 0 0 3.3300 1.4400 0.0000 C 0 0 0 0 0 0 2.5000 0.9600 0.0000 C 0 0 0 0 0 0 0.8300 0.9600 0.0000 O 0 0 0 0 0 0 -1.6700 -1.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 18 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 17 2 0 10 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (7067) R339547 > (7067) C12H17N3O3 > (7067) 251.285400390625 > (7067) > (7067) 89 > (7067) C > (7067) 5 > (7067) MyriaScreenII > (7067) http://myriascreen.com/ > (7067) o1cccc1C(NNC(NC1CCCCC1)=O)=O > (7067) N-[(cyclohexylamino)carbonylamino]-2-furylcarboxamide > (7067) 6 > (7067) 4 > (7067) 3 > (7067) -3.14447021484375 > (7067) 1.22475409507751 > (7067) 3 > (7067) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0100 0.0000 C 0 0 0 0 0 0 -1.3000 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4300 0.0100 0.0000 N 0 0 0 0 0 0 0.4300 -0.4900 0.0000 N 0 0 0 0 0 0 1.3000 0.0100 0.0000 C 0 0 0 0 0 0 2.1700 -0.4900 0.0000 N 0 0 0 0 0 0 3.0300 0.0100 0.0000 C 0 0 0 0 0 0 3.9000 -0.4900 0.0000 C 0 0 0 0 0 0 4.7700 0.0100 0.0000 C 0 0 0 0 0 0 3.9000 -1.4900 0.0000 C 0 0 0 0 0 0 1.3000 1.0100 0.0000 S 0 0 0 0 0 0 -1.3000 -1.4900 0.0000 O 0 0 0 0 0 0 -3.0300 -0.4900 0.0000 C 0 0 0 0 0 0 -3.9000 0.0100 0.0000 C 0 0 0 0 0 0 -3.9000 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 1.5000 0.0000 C 0 0 0 0 0 0 -4.7700 1.5000 0.0000 Cl 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 1 0 3 13 2 0 4 5 1 0 5 6 1 0 6 7 1 0 6 12 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 18 1 0 M END > (7068) R339555 > (7068) C12H13Cl2N3OS > (7068) 318.226226806641 > (7068) > (7068) 89 > (7068) D > (7068) 5 > (7068) MyriaScreenII > (7068) http://myriascreen.com/ > (7068) c1c(C(NNC(NCC(=C)C)=S)=O)c(cc(c1)Cl)Cl > (7068) (2,4-dichlorophenyl)-N-({[(2-methylprop-2-enyl)amino]thioxomethyl}amino)carbox amide > (7068) 4 > (7068) 4 > (7068) 4 > (7068) -3.7387375831604 > (7068) 2.37930464744568 > (7068) 1 > (7068) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -4.3400 1.2500 0.0000 C 0 0 0 0 0 0 -4.3400 0.2500 0.0000 C 0 0 0 0 0 0 -3.4700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -3.4700 1.7500 0.0000 N 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 N 0 0 0 0 0 0 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 O 0 0 0 0 0 0 1.7400 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 3.4700 -1.2500 0.0000 C 0 0 0 0 0 0 3.4700 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 4.3400 -1.7500 0.0000 Cl 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 19 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (7069) R341053 > (7069) C13H10ClN3O2 > (7069) 275.694122314453 > (7069) > (7069) 89 > (7069) E > (7069) 5 > (7069) MyriaScreenII > (7069) http://myriascreen.com/ > (7069) c1ccc(cn1)C(NNC(=O)c1ccc(cc1)Cl)=O > (7069) N-[(4-chlorophenyl)carbonylamino]-3-pyridylcarboxamide > (7069) 5 > (7069) 4 > (7069) 2 > (7069) -3.20415186882019 > (7069) 0.79913854598999 > (7069) 2 > (7069) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -2.9300 1.2100 0.0000 C 0 0 0 0 0 0 -2.9300 0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 -0.2400 0.0000 S 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -2.0900 1.6900 0.0000 S 0 0 0 0 0 0 0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 O 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 2.0900 -1.6900 0.0000 C 0 0 0 0 0 0 2.9300 -1.2100 0.0000 C 0 0 0 0 0 0 2.9300 -0.2400 0.0000 C 0 0 0 0 0 0 2.0900 0.2400 0.0000 C 0 0 0 0 0 0 3.7700 -1.6900 0.0000 Br 0 0 0 0 0 0 1.2600 1.6900 0.0000 O 0 0 0 0 0 0 -3.7700 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 18 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (7070) R343005 > (7070) C13H10BrNO2S2 > (7070) 356.263946533203 > (7070) > (7070) 89 > (7070) F > (7070) 5 > (7070) MyriaScreenII > (7070) http://myriascreen.com/ > (7070) C1C(SC2=C(S1)C(N(C2=O)c1ccc(cc1)Br)=O)C > (7070) 6-(4-bromophenyl)-2-methyl-2H,3H-1,4-dithiino[5,6-c]azoline-5,7-dione > (7070) 3 > (7070) 4 > (7070) 0 > (7070) -4.0750675201416 > (7070) 2.45333957672119 > (7070) 2 > (7070) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.6700 1.2000 0.0000 C 0 0 0 0 0 0 -0.8300 1.6800 0.0000 C 0 0 0 0 0 0 0.0000 1.2000 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 -1.2000 0.0000 O 0 0 0 0 0 0 0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 1.6700 0.2400 0.0000 C 0 0 0 0 0 0 2.5000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -1.2000 0.0000 N 0 0 0 0 0 0 1.6700 -1.6900 0.0000 O 0 0 0 0 0 0 2.5000 -1.2000 0.0000 C 0 0 0 0 0 0 3.3400 -1.6900 0.0000 C 0 0 0 0 0 0 0.8300 1.6900 0.0000 O 0 0 0 0 0 0 -0.8400 2.6500 0.0000 C 0 0 0 0 0 0 -1.6700 3.1300 0.0000 C 0 0 0 0 0 0 -2.5000 2.6500 0.0000 C 0 0 0 0 0 0 -2.5000 1.6800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 14 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 10 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (7071) R343188 > (7071) C14H15NO3 > (7071) 245.278045654297 > (7071) > (7071) 89 > (7071) G > (7071) 5 > (7071) MyriaScreenII > (7071) http://myriascreen.com/ > (7071) c12c(C(C(C2=O)\C(CC)=N\OCC)=O)cccc1 > (7071) 2-((1E)-2-ethoxy-1-ethyl-2-azavinyl)-2-hydrocyclopenta[1,2-a]benzene-1,3-dione > (7071) 4 > (7071) 4 > (7071) 4 > (7071) -3.70858907699585 > (7071) 2.02290105819702 > (7071) 3 > (7071) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.6600 1.2000 0.0000 C 0 0 0 0 0 0 -1.6600 0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.2000 0.0000 C 0 0 0 0 0 0 0.8300 1.6800 0.0000 O 0 0 0 0 0 0 0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 1.6600 0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -1.2000 0.0000 N 0 0 0 0 0 0 1.6600 -1.6800 0.0000 O 0 0 0 0 0 0 2.5000 -1.2000 0.0000 C 0 0 0 0 0 0 3.3300 -1.6800 0.0000 C 0 0 0 0 0 0 -0.8300 -1.2000 0.0000 O 0 0 0 0 0 0 -2.5000 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3300 0.2400 0.0000 C 0 0 0 0 0 0 -3.3300 1.2000 0.0000 C 0 0 0 0 0 0 -2.5000 1.6800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 1 0 3 13 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (7072) R343218 > (7072) C13H13NO3 > (7072) 231.251159667969 > (7072) > (7072) 89 > (7072) H > (7072) 5 > (7072) MyriaScreenII > (7072) http://myriascreen.com/ > (7072) c12c(C(C(C2=O)\C(C)=N\OCC)=O)cccc1 > (7072) 2-((1E)-2-ethoxy-1-methyl-2-azavinyl)-2-hydrocyclopenta[1,2-a]benzene-1,3-dion e > (7072) 4 > (7072) 4 > (7072) 3 > (7072) -3.47784018516541 > (7072) 1.52607727050781 > (7072) 3 > (7072) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -6.9300 0.0000 0.0000 C 0 0 0 0 0 0 -6.9300 -1.0000 0.0000 C 0 0 0 0 0 0 -6.0600 -1.5000 0.0000 C 0 0 0 0 0 0 -5.2000 -1.0000 0.0000 C 0 0 0 0 0 0 -5.2000 0.0000 0.0000 C 0 0 0 0 0 0 -6.0600 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 O 0 0 0 0 0 0 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 N 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 O 0 0 0 0 0 0 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 5.2000 -1.0000 0.0000 C 0 0 0 0 0 0 6.0600 -1.5000 0.0000 C 0 0 0 0 0 0 6.9300 -1.0000 0.0000 C 0 0 0 0 0 0 6.9300 0.0000 0.0000 C 0 0 0 0 0 0 6.0600 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.5000 0.0000 O 0 0 0 0 0 0 -2.6000 1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 25 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 24 2 0 16 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (7073) R344729 > (7073) C19H22N2O4 > (7073) 342.394744873047 > (7073) > (7073) 89 > (7073) A > (7073) 6 > (7073) MyriaScreenII > (7073) http://myriascreen.com/ > (7073) c1cccc(c1)OCC(NCCCNC(COc1ccccc1)=O)=O > (7073) 2-phenoxy-N-[3-(2-phenoxyacetylamino)propyl]acetamide > (7073) 6 > (7073) 4 > (7073) 8 > (7073) -4.28267908096313 > (7073) 2.75069618225098 > (7073) 4 > (7073) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 1.3100 1.9500 0.0000 N 0 0 0 0 0 0 2.1900 1.4500 0.0000 S 0 0 0 0 0 0 3.0600 0.9400 0.0000 O 0 0 0 0 0 0 1.3100 0.9400 0.0000 O 0 0 0 0 0 0 2.1900 2.4600 0.0000 C 0 0 0 0 0 0 1.3200 2.9600 0.0000 C 0 0 0 0 0 0 1.3100 3.9700 0.0000 C 0 0 0 0 0 0 2.1900 4.4700 0.0000 C 0 0 0 0 0 0 3.0600 3.9700 0.0000 C 0 0 0 0 0 0 3.0600 2.9600 0.0000 C 0 0 0 0 0 0 0.4400 1.4500 0.0000 C 0 0 0 0 0 0 -0.4400 1.9500 0.0000 C 0 0 0 0 0 0 -1.3100 1.4500 0.0000 C 0 0 0 0 0 0 -2.3200 1.4500 0.0000 C 0 0 0 0 0 0 -1.6100 0.7300 0.0000 C 0 0 0 0 0 0 -1.4500 -0.0700 0.0000 C 0 0 0 0 0 0 -0.4400 -0.0700 0.0000 C 0 0 0 0 0 0 0.4400 0.4400 0.0000 C 0 0 0 0 0 0 -1.0500 0.4700 0.0000 C 0 0 0 0 0 0 -0.7300 1.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 18 1 0 11 20 1 0 12 13 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 17 19 1 0 M END > (7074) R344974 > (7074) C16H21NO2S > (7074) 291.414276123047 > (7074) > (7074) 89 > (7074) B > (7074) 6 > (7074) MyriaScreenII > (7074) http://myriascreen.com/ > (7074) N(S(=O)(=O)c1ccccc1)C12CC3CC(CC(C1)C3)C2 > (7074) adamantanyl(phenylsulfonyl)amine > (7074) 3 > (7074) 4 > (7074) 0 > (7074) -4.88663864135742 > (7074) 5.37635564804077 > (7074) 2 > (7074) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.0800 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 S 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.9600 0.0000 O 0 0 0 0 0 0 1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 2.0800 -0.9600 0.0000 C 0 0 0 0 0 0 2.9100 -0.4800 0.0000 C 0 0 0 0 0 0 2.9100 0.4800 0.0000 C 0 0 0 0 0 0 3.7400 -0.9600 0.0000 C 0 0 0 0 0 0 1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -2.9100 -0.9600 0.0000 C 0 0 0 0 0 0 -3.7400 -0.4800 0.0000 C 0 0 0 0 0 0 -3.7400 0.4800 0.0000 C 0 0 0 0 0 0 -2.9100 0.9600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 9 11 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (7075) R345377 > (7075) C13H17NOS > (7075) 235.350112915039 > (7075) > (7075) 89 > (7075) C > (7075) 6 > (7075) MyriaScreenII > (7075) http://myriascreen.com/ > (7075) c12c(sc(n2)OC(CC(C)C)C)cccc1 > (7075) 2-(1,3-dimethylbutoxy)benzothiazole > (7075) 2 > (7075) 4 > (7075) 4 > (7075) -4.52815532684326 > (7075) 4.60124921798706 > (7075) 1 > (7075) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.0800 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 S 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.9600 0.0000 O 0 0 0 0 0 0 1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 2.0800 -0.9600 0.0000 C 0 0 0 0 0 0 2.9100 -0.4800 0.0000 C 0 0 0 0 0 0 3.7400 -0.9600 0.0000 C 0 0 0 0 0 0 1.2500 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.9600 0.0000 C 0 0 0 0 0 0 -2.9100 -0.9600 0.0000 C 0 0 0 0 0 0 -3.7400 -0.4800 0.0000 C 0 0 0 0 0 0 -3.7400 0.4800 0.0000 C 0 0 0 0 0 0 -2.9100 0.9600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 11 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (7076) R345393 > (7076) C13H17NOS > (7076) 235.350112915039 > (7076) > (7076) 89 > (7076) D > (7076) 6 > (7076) MyriaScreenII > (7076) http://myriascreen.com/ > (7076) c12c(sc(n2)OC(CCC)CC)cccc1 > (7076) 2-(ethylbutoxy)benzothiazole > (7076) 2 > (7076) 4 > (7076) 5 > (7076) -4.52814388275146 > (7076) 4.60123777389526 > (7076) 1 > (7076) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -3.6800 0.5500 0.0000 S 0 0 0 0 0 0 -4.5000 1.0300 0.0000 C 0 0 0 0 0 0 -4.5000 1.9700 0.0000 C 0 0 0 0 0 0 -2.8700 1.9700 0.0000 C 0 0 0 0 0 0 -2.8700 1.0300 0.0000 C 0 0 0 0 0 0 -2.0500 0.5500 0.0000 C 0 0 0 0 0 0 -1.2300 1.0300 0.0000 N 0 0 0 0 0 0 -0.4100 0.5500 0.0000 C 0 0 0 0 0 0 -0.4100 -0.3900 0.0000 C 0 0 0 0 0 0 1.2300 -0.3900 0.0000 C 0 0 0 0 0 0 1.2300 0.5500 0.0000 C 0 0 0 0 0 0 0.4100 1.0300 0.0000 S 0 0 0 0 0 0 2.0400 1.0300 0.0000 C 0 0 0 0 0 0 2.8600 0.5500 0.0000 O 0 0 0 0 0 0 3.6800 1.0300 0.0000 C 0 0 0 0 0 0 4.5000 0.5500 0.0000 C 0 0 0 0 0 0 2.0400 1.9700 0.0000 O 0 0 0 0 0 0 1.8900 -1.0600 0.0000 C 0 0 0 0 0 0 -1.0800 -1.0600 0.0000 C 0 0 0 0 0 0 -2.0200 -1.0600 0.0000 O 0 0 0 0 0 0 -2.5000 -1.8800 0.0000 C 0 0 0 0 0 0 -3.4400 -1.8800 0.0000 C 0 0 0 0 0 0 -0.8300 -1.9700 0.0000 O 0 0 0 0 0 0 -2.0500 -0.3900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 24 2 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 9 19 1 0 10 11 2 0 10 18 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 1 0 M END > (7077) R345784 > (7077) C16H17NO5S2 > (7077) 367.446716308594 > (7077) > (7077) 89 > (7077) E > (7077) 6 > (7077) MyriaScreenII > (7077) http://myriascreen.com/ > (7077) s1cccc1C(Nc1c(c(c(s1)C(OCC)=O)C)C(OCC)=O)=O > (7077) ethyl 5-(ethoxycarbonyl)-4-methyl-2-(2-thienylcarbonylamino)thiophene-3-carbox ylate > (7077) 6 > (7077) 4 > (7077) 7 > (7077) -4.63003540039063 > (7077) 3.82530736923218 > (7077) 5 > (7077) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.9000 -0.2400 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0400 -1.7500 0.0000 N 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0400 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 0.4400 0.2500 0.0000 N 0 0 0 0 0 0 1.3100 -0.2500 0.0000 C 0 0 0 0 0 0 1.3100 -1.2500 0.0000 O 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0400 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 3.0400 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 18 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (7078) R346861 > (7078) C13H11N3O2 > (7078) 241.249359130859 > (7078) > (7078) 89 > (7078) F > (7078) 6 > (7078) MyriaScreenII > (7078) http://myriascreen.com/ > (7078) c1cncc(c1)C(NNC(=O)c1ccccc1)=O > (7078) N-(phenylcarbonylamino)-3-pyridylcarboxamide > (7078) 5 > (7078) 4 > (7078) 2 > (7078) -2.98969173431396 > (7078) 0.354817450046539 > (7078) 2 > (7078) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.5300 1.1200 0.0000 C 0 0 0 0 0 0 -2.5300 0.1400 0.0000 C 0 0 0 0 0 0 -1.6900 -0.3400 0.0000 C 0 0 0 0 0 0 -0.8400 0.1400 0.0000 N 0 0 0 0 0 0 -0.8400 1.1200 0.0000 C 0 0 0 0 0 0 -0.1500 1.8100 0.0000 O 0 0 0 0 0 0 0.0000 -0.3400 0.0000 C 0 0 0 0 0 0 0.8400 0.1400 0.0000 C 0 0 0 0 0 0 1.6900 -0.3400 0.0000 N 0 0 0 0 0 0 2.5300 0.1400 0.0000 C 0 0 0 0 0 0 3.3800 -0.3400 0.0000 C 0 0 0 0 0 0 4.2200 0.1400 0.0000 C 0 0 0 0 0 0 4.2200 1.1200 0.0000 C 0 0 0 0 0 0 3.3800 1.6000 0.0000 C 0 0 0 0 0 0 2.5300 1.1200 0.0000 C 0 0 0 0 0 0 3.3800 -1.3200 0.0000 C 0 0 0 0 0 0 2.5300 -1.8100 0.0000 C 0 0 0 0 0 0 0.8400 1.1200 0.0000 O 0 0 0 0 0 0 0.0000 -1.3200 0.0000 C 0 0 0 0 0 0 0.8400 -1.8100 0.0000 C 0 0 0 0 0 0 -0.8400 -1.8100 0.0000 C 0 0 0 0 0 0 -1.6900 -1.3200 0.0000 O 0 0 0 0 0 0 -3.3800 -0.3400 0.0000 C 0 0 0 0 0 0 -4.2200 0.1400 0.0000 C 0 0 0 0 0 0 -4.2200 1.1200 0.0000 C 0 0 0 0 0 0 -3.3800 1.6000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 22 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 19 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 16 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 19 20 1 0 19 21 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (7079) R347574 > (7079) C21H22N2O3 > (7079) 350.417358398438 > (7079) > (7079) 89 > (7079) G > (7079) 6 > (7079) MyriaScreenII > (7079) http://myriascreen.com/ > (7079) c12c(C(N(C2=O)C(C(Nc2c(cccc2)CC)=O)C(C)C)=O)cccc1 > (7079) 2-(1,3-dioxobenzo[c]azolin-2-yl)-N-(2-ethylphenyl)-3-methylbutanamide > (7079) 5 > (7079) 4 > (7079) 3 > (7079) -4.57950353622437 > (7079) 3.22647070884705 > (7079) 3 > (7079) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -2.9700 1.1200 0.0000 C 0 0 0 0 0 0 -2.9700 0.1400 0.0000 C 0 0 0 0 0 0 -2.1200 -0.3500 0.0000 C 0 0 0 0 0 0 -1.2700 0.1400 0.0000 N 0 0 0 0 0 0 -1.2700 1.1200 0.0000 C 0 0 0 0 0 0 -0.5800 1.8100 0.0000 O 0 0 0 0 0 0 -0.4200 -0.3500 0.0000 C 0 0 0 0 0 0 0.4200 0.1400 0.0000 C 0 0 0 0 0 0 1.2700 -0.3500 0.0000 N 0 0 0 0 0 0 2.1200 0.1400 0.0000 C 0 0 0 0 0 0 2.9700 -0.3400 0.0000 C 0 0 0 0 0 0 3.8100 0.1400 0.0000 C 0 0 0 0 0 0 3.8100 1.1200 0.0000 C 0 0 0 0 0 0 2.9700 1.6100 0.0000 C 0 0 0 0 0 0 2.1200 1.1200 0.0000 C 0 0 0 0 0 0 4.6500 -0.3500 0.0000 C 0 0 0 0 0 0 4.6500 -1.3200 0.0000 C 0 0 0 0 0 0 3.8100 -1.8100 0.0000 C 0 0 0 0 0 0 2.9700 -1.3200 0.0000 C 0 0 0 0 0 0 0.4200 1.1200 0.0000 O 0 0 0 0 0 0 -0.4200 -1.3200 0.0000 C 0 0 0 0 0 0 0.4200 -1.8100 0.0000 C 0 0 0 0 0 0 -1.2700 -1.8100 0.0000 C 0 0 0 0 0 0 -2.1200 -1.3200 0.0000 O 0 0 0 0 0 0 -3.8100 -0.3400 0.0000 C 0 0 0 0 0 0 -4.6500 0.1400 0.0000 C 0 0 0 0 0 0 -4.6500 1.1200 0.0000 C 0 0 0 0 0 0 -3.8100 1.6100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 24 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 21 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 19 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 16 17 2 0 17 18 1 0 18 19 2 0 21 22 1 0 21 23 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (7080) R347620 > (7080) C23H20N2O3 > (7080) 372.423492431641 > (7080) > (7080) 89 > (7080) H > (7080) 6 > (7080) MyriaScreenII > (7080) http://myriascreen.com/ > (7080) c12c(C(N(C2=O)C(C(Nc2c3c(ccc2)cccc3)=O)C(C)C)=O)cccc1 > (7080) 2-(1,3-dioxobenzo[c]azolin-2-yl)-3-methyl-N-naphthylbutanamide > (7080) 5 > (7080) 4 > (7080) 2 > (7080) -4.84404850006104 > (7080) 3.59658217430115 > (7080) 3 > (7080) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -1.1300 -1.4500 0.0000 N 0 0 0 0 0 0 -0.5700 -0.6300 0.0000 C 0 0 0 0 0 0 -1.1300 0.1800 0.0000 C 0 0 0 0 0 0 -2.1000 -0.1200 0.0000 C 0 0 0 0 0 0 -2.1000 -1.1400 0.0000 C 0 0 0 0 0 0 -2.9600 -1.6300 0.0000 C 0 0 0 0 0 0 -3.8500 -1.1400 0.0000 C 0 0 0 0 0 0 -3.8500 -0.1200 0.0000 C 0 0 0 0 0 0 -2.9600 0.3600 0.0000 C 0 0 0 0 0 0 -4.6900 0.3900 0.0000 O 0 0 0 0 0 0 -5.5500 -0.0800 0.0000 C 0 0 0 0 0 0 -6.4200 -0.5500 0.0000 F 0 0 0 0 0 0 -5.0800 -0.9500 0.0000 F 0 0 0 0 0 0 -6.0300 0.7900 0.0000 F 0 0 0 0 0 0 -0.8000 1.1100 0.0000 C 0 0 0 0 0 0 0.1800 1.2900 0.0000 C 0 0 0 0 0 0 0.8000 0.5100 0.0000 N 0 0 0 0 0 0 1.8000 0.6900 0.0000 C 0 0 0 0 0 0 2.1400 1.6300 0.0000 O 0 0 0 0 0 0 2.4500 -0.0600 0.0000 C 0 0 0 0 0 0 3.4200 0.1200 0.0000 C 0 0 0 0 0 0 3.7800 1.0600 0.0000 C 0 0 0 0 0 0 4.7700 1.2500 0.0000 C 0 0 0 0 0 0 5.4300 0.4900 0.0000 C 0 0 0 0 0 0 6.4200 0.6800 0.0000 Cl 0 0 0 0 0 0 5.0700 -0.4600 0.0000 C 0 0 0 0 0 0 4.0700 -0.6300 0.0000 C 0 0 0 0 0 0 0.4200 -0.6300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 28 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 21 27 2 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 M END > (7081) ST045969 > (7081) C20H18ClF3N2O2 > (7081) 410.823120117188 > (7081) > (7081) 89 > (7081) A > (7081) 7 > (7081) MyriaScreenII > (7081) http://myriascreen.com/ > (7081) [nH]1c(c(CCNC(=O)Cc2ccc(cc2)Cl)c2c1ccc(OC(F)(F)F)c2)C > (7081) 2-(4-chlorophenyl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}acetami de > (7081) 4 > (7081) 3 > (7081) 5 > (7081) -5.4415717124939 > (7081) 6.09554862976074 > (7081) 2 > (7081) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 5.8100 2.1700 0.0000 C 0 0 0 0 0 0 5.2300 2.9400 0.0000 C 0 0 0 0 0 0 4.2400 2.8400 0.0000 C 0 0 0 0 0 0 3.8200 1.9300 0.0000 C 0 0 0 0 0 0 4.4000 1.1100 0.0000 C 0 0 0 0 0 0 5.3900 1.2500 0.0000 C 0 0 0 0 0 0 3.8200 0.2900 0.0000 O 0 0 0 0 0 0 2.8900 0.5800 0.0000 C 0 0 0 0 0 0 2.0200 0.1000 0.0000 S 0 0 0 0 0 0 1.1600 0.5800 0.0000 C 0 0 0 0 0 0 0.2600 0.1000 0.0000 C 0 0 0 0 0 0 0.2600 -0.9100 0.0000 O 0 0 0 0 0 0 -0.6100 0.5800 0.0000 O 0 0 0 0 0 0 -1.4800 0.1000 0.0000 C 0 0 0 0 0 0 -2.3400 0.5800 0.0000 C 0 0 0 0 0 0 -2.3400 1.5900 0.0000 O 0 0 0 0 0 0 -3.2100 0.1000 0.0000 N 0 0 0 0 0 0 -4.0800 0.5800 0.0000 C 0 0 0 0 0 0 -4.9400 0.1000 0.0000 C 0 0 0 0 0 0 -5.8100 0.5800 0.0000 C 0 0 0 0 0 0 -5.8100 1.5900 0.0000 C 0 0 0 0 0 0 -4.9400 2.0700 0.0000 C 0 0 0 0 0 0 -4.0800 1.5900 0.0000 C 0 0 0 0 0 0 -4.9400 -0.9100 0.0000 S 0 0 0 0 0 0 -4.0800 -1.4400 0.0000 C 0 0 0 0 0 0 -3.2100 -0.9100 0.0000 C 0 0 0 0 0 0 -2.3400 -1.4400 0.0000 C 0 0 0 0 0 0 -2.3400 -2.4600 0.0000 C 0 0 0 0 0 0 -3.2100 -2.9400 0.0000 C 0 0 0 0 0 0 -4.0800 -2.4600 0.0000 C 0 0 0 0 0 0 2.8900 1.5900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 31 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 31 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 17 26 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 24 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 25 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (7082) ST047264 > (7082) C23H16N2O4S2 > (7082) 448.523132324219 > (7082) > (7082) 89 > (7082) B > (7082) 7 > (7082) MyriaScreenII > (7082) http://myriascreen.com/ > (7082) c1cc2oc(SCC(OCC(N3c4c(cccc4)Sc4c3cccc4)=O)=O)nc2cc1 > (7082) 2-oxo-2-phenothiazin-10-ylethyl 2-benzoxazol-2-ylthioacetate > (7082) 6 > (7082) 4 > (7082) 6 > (7082) -5.77300214767456 > (7082) 5.68529653549194 > (7082) 4 > (7082) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 3.8700 2.0200 0.0000 C 0 0 0 0 0 0 3.9200 1.0200 0.0000 C 0 0 0 0 0 0 3.0800 0.5200 0.0000 C 0 0 0 0 0 0 2.1900 0.9900 0.0000 N 0 0 0 0 0 0 1.3400 0.5000 0.0000 C 0 0 0 0 0 0 1.3400 -0.4900 0.0000 S 0 0 0 0 0 0 2.1900 -0.9700 0.0000 C 0 0 0 0 0 0 2.1900 -1.9800 0.0000 C 0 0 0 0 0 0 3.0500 -2.4800 0.0000 C 0 0 0 0 0 0 0.4900 1.0000 0.0000 N 0 0 0 0 0 0 -0.4000 0.5000 0.0000 N 0 0 0 0 0 0 -1.2800 1.0000 0.0000 C 0 0 0 0 0 0 -2.1600 0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0400 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9200 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9200 0.5000 0.0000 C 0 0 0 0 0 0 -3.0400 1.0000 0.0000 C 0 0 0 0 0 0 -1.2800 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.2800 2.0100 0.0000 O 0 0 0 0 0 0 2.1700 1.9600 0.0000 C 0 0 0 0 0 0 3.0200 2.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 23 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 10 2 0 6 7 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 11 20 1 0 12 13 1 0 12 21 2 0 13 14 1 0 13 18 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 2 0 22 23 1 0 M END > (7083) ST047435 > (7083) C17H20N4OS > (7083) 328.438171386719 > (7083) > (7083) 89 > (7083) C > (7083) 7 > (7083) MyriaScreenII > (7083) http://myriascreen.com/ > (7083) C1CCN(\C(=N 2c(c3ccccc3nc2)=O)SCC=C)CC1 > (7083) 3-((1Z)-2-piperidyl-2-prop-2-enylthio-1-azavinyl)-3-hydroquinazolin-4-one > (7083) 5 > (7083) 4 > (7083) 4 > (7083) -5.04240751266479 > (7083) 4.90356349945068 > (7083) 1 > (7083) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.9400 -0.3100 0.0000 N 0 0 0 0 0 0 -0.9900 -0.0100 0.0000 C 0 0 0 0 0 0 -0.2500 -0.6800 0.0000 C 0 0 0 0 0 0 0.7000 -0.3800 0.0000 C 0 0 0 0 0 0 0.9100 0.6000 0.0000 C 0 0 0 0 0 0 1.8500 0.9100 0.0000 C 0 0 0 0 0 0 2.6100 0.2500 0.0000 C 0 0 0 0 0 0 3.5600 0.5500 0.0000 O 0 0 0 0 0 0 2.4000 -0.7400 0.0000 O 0 0 0 0 0 0 0.1500 1.2800 0.0000 C 0 0 0 0 0 0 -0.7800 0.9600 0.0000 C 0 0 0 0 0 0 -2.2600 -1.2800 0.0000 C 0 0 0 0 0 0 -3.2500 -1.2800 0.0000 C 0 0 0 0 0 0 -3.5600 -0.3100 0.0000 C 0 0 0 0 0 0 -2.7500 0.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 15 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 2 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (7084) ST048375 > (7084) C12H11NO2 > (7084) 201.224884033203 > (7084) > (7084) 89 > (7084) D > (7084) 7 > (7084) MyriaScreenII > (7084) http://myriascreen.com/ > (7084) n1(c2ccc(CC(=O)O)cc2)cccc1 > (7084) 2-(4-pyrrolylphenyl)acetic acid > (7084) 3 > (7084) 4 > (7084) 2 > (7084) -3.74380373954773 > (7084) 3.14877080917358 > (7084) 2 > (7084) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.0700 -0.5100 0.0000 C 0 0 0 0 0 0 1.0700 -0.5100 0.0000 S 0 0 0 0 0 0 2.0700 -0.5100 0.0000 N 0 0 0 0 0 0 2.5700 0.3700 0.0000 C 0 0 0 0 0 0 3.5700 0.3700 0.0000 C 0 0 0 0 0 0 4.0600 -0.5100 0.0000 O 0 0 0 0 0 0 3.5700 -1.3500 0.0000 C 0 0 0 0 0 0 2.5700 -1.3500 0.0000 C 0 0 0 0 0 0 1.0700 0.5100 0.0000 O 0 0 0 0 0 0 1.0700 -1.5000 0.0000 O 0 0 0 0 0 0 -0.5200 -1.3000 0.0000 N 0 0 0 0 0 0 -1.4700 -1.0100 0.0000 C 0 0 0 0 0 0 -1.4700 0.0100 0.0000 N 0 0 0 0 0 0 -0.5200 0.3100 0.0000 N 0 0 0 0 0 0 -2.3200 0.5100 0.0000 C 0 0 0 0 0 0 -3.1800 0.0100 0.0000 C 0 0 0 0 0 0 -3.1800 -1.0100 0.0000 C 0 0 0 0 0 0 -2.3200 -1.5000 0.0000 N 0 0 0 0 0 0 -4.0600 -1.5000 0.0000 C 0 0 0 0 0 0 -4.0600 0.5100 0.0000 C 0 0 0 0 0 0 -2.3200 1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 14 2 0 2 3 1 0 2 9 2 0 2 10 2 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 11 12 2 0 12 13 1 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 15 21 1 0 16 17 1 0 16 20 1 0 17 18 2 0 17 19 1 0 M END > (7085) ST048468 > (7085) C12H17N5O3S > (7085) 311.364868164063 > (7085) > (7085) 89 > (7085) E > (7085) 7 > (7085) MyriaScreenII > (7085) http://myriascreen.com/ > (7085) c1(S(N2CCOCC2)(=O)=O)nc2nc(C)c(c(n2n1)C)C > (7085) 4-[(5,6,7-trimethyl-8-hydro-1,2,4-triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]morph oline > (7085) 8 > (7085) 4 > (7085) 1 > (7085) -3.52236795425415 > (7085) 0.459041506052017 > (7085) 3 > (7085) 0 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 -1.3100 -0.5000 0.0000 N 0 0 0 0 0 0 -1.3100 0.5200 0.0000 C 0 0 0 0 0 0 -0.4400 1.0100 0.0000 N 0 0 0 0 0 0 0.4100 0.5200 0.0000 C 0 0 0 0 0 0 0.4100 -0.5000 0.0000 N 0 0 0 0 0 0 -0.4400 -0.9900 0.0000 C 0 0 0 0 0 0 -0.4400 -1.9800 0.0000 N 0 0 0 0 0 0 -1.3000 -2.5100 0.0000 C 0 0 0 0 0 0 -1.3000 -3.5000 0.0000 C 0 0 0 0 0 0 -0.4400 -3.9800 0.0000 O 0 0 0 0 0 0 0.4100 -3.4800 0.0000 C 0 0 0 0 0 0 0.4100 -2.4700 0.0000 C 0 0 0 0 0 0 1.2800 1.0100 0.0000 N 0 0 0 0 0 0 1.2800 2.0000 0.0000 C 0 0 0 0 0 0 2.1300 2.5200 0.0000 C 0 0 0 0 0 0 2.9900 2.0200 0.0000 C 0 0 0 0 0 0 3.8200 2.5800 0.0000 O 0 0 0 0 0 0 2.9800 1.0100 0.0000 O 0 0 0 0 0 0 3.9200 0.5900 0.0000 C 0 0 0 0 0 0 3.9200 -0.4400 0.0000 C 0 0 0 0 0 0 0.4300 2.5100 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -1.3500 2.5200 0.0000 C 0 0 0 0 0 0 -1.3500 3.4800 0.0000 C 0 0 0 0 0 0 -0.4800 3.9800 0.0000 C 0 0 0 0 0 0 0.4300 3.5000 0.0000 C 0 0 0 0 0 0 -2.2200 3.9100 0.0000 C 0 0 0 0 0 0 -2.1800 0.9800 0.0000 N 0 0 0 0 0 0 -3.0000 0.3900 0.0000 C 0 0 0 0 0 0 -3.9300 0.7800 0.0000 C 0 0 0 0 0 0 -4.0500 1.7900 0.0000 O 0 0 0 0 0 0 -3.2500 2.3500 0.0000 C 0 0 0 0 0 0 -2.3200 1.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 28 1 0 3 4 1 0 4 5 2 0 4 13 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 1 0 14 21 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 24 27 1 0 25 26 1 0 28 29 1 0 28 33 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 M END > (7086) ST048471 > (7086) C23H32N6O4 > (7086) 456.545104980469 > (7086) > (7086) 89 > (7086) F > (7086) 7 > (7086) MyriaScreenII > (7086) http://myriascreen.com/ > (7086) n1c(nc(nc1N1CCOCC1)NC(CC(=O)OCC)c1ccc(cc1)C)N1CCOCC1 > (7086) ethyl 3-[(4,6-dimorpholin-4-yl(1,3,5-triazin-2-yl))amino]-3-(4-methylphenyl)pr opanoate > (7086) 10 > (7086) 4 > (7086) 5 > (7086) -4.45186471939087 > (7086) 1.02738964557648 > (7086) 4 > (7086) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.4600 0.2600 0.0000 C 0 0 0 0 0 0 0.4600 -0.7700 0.0000 C 0 0 0 0 0 0 1.3200 -1.2500 0.0000 C 0 0 0 0 0 0 1.3200 -2.2500 0.0000 O 0 0 0 0 0 0 2.2000 -0.7800 0.0000 O 0 0 0 0 0 0 3.0500 -1.2900 0.0000 C 0 0 0 0 0 0 3.9100 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4400 0.7500 0.0000 C 0 0 0 0 0 0 -0.4400 1.7400 0.0000 C 0 0 0 0 0 0 -1.3100 2.2400 0.0000 C 0 0 0 0 0 0 -2.1900 1.7400 0.0000 C 0 0 0 0 0 0 -2.1900 0.7500 0.0000 C 0 0 0 0 0 0 -1.3100 0.2600 0.0000 C 0 0 0 0 0 0 -3.0500 0.2500 0.0000 O 0 0 0 0 0 0 -3.9100 0.7500 0.0000 C 0 0 0 0 0 0 -3.9100 1.7500 0.0000 C 0 0 0 0 0 0 -3.0500 2.2500 0.0000 O 0 0 0 0 0 0 0.4600 2.2400 0.0000 C 0 0 0 0 0 0 1.3000 1.7400 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 N 0 0 0 0 0 0 2.1700 2.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.2800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 8 1 0 1 20 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 18 1 0 10 11 2 0 11 12 1 0 11 17 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 M END > (7087) ST048658 > (7087) C17H21NO4 > (7087) 303.358093261719 > (7087) > (7087) 89 > (7087) G > (7087) 7 > (7087) MyriaScreenII > (7087) http://myriascreen.com/ > (7087) C1(=C\C(=O)OCC)/c2c(cc3c(c2)OCCO3)CC(N1)(C)C > (7087) ethyl 2-(8,8-dimethyl-7,8,9-trihydro-2H,3H-1,4-dioxano[5,6-g]isoquinolin-6-yli dene)acetate > (7087) 5 > (7087) 4 > (7087) 3 > (7087) -4.32582187652588 > (7087) 3.5045313835144 > (7087) 4 > (7087) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 1.4900 0.0000 0.0000 C 0 0 0 0 0 0 0.5000 0.0000 0.0000 C 0 0 0 0 0 0 -0.0100 0.8500 0.0000 C 0 0 0 0 0 0 -1.0000 0.8500 0.0000 C 0 0 0 0 0 0 -1.5200 0.0000 0.0000 C 0 0 0 0 0 0 -1.0000 -0.8800 0.0000 C 0 0 0 0 0 0 -0.0300 -0.8800 0.0000 C 0 0 0 0 0 0 -2.5300 0.0000 0.0000 C 0 0 0 0 0 0 -1.4700 1.7300 0.0000 C 0 0 0 0 0 0 0.4600 1.7200 0.0000 O 0 0 0 0 0 0 1.4900 0.9900 0.0000 C 0 0 0 0 0 0 1.4900 1.9700 0.0000 F 0 0 0 0 0 0 2.5300 0.9900 0.0000 F 0 0 0 0 0 0 0.4700 0.9900 0.0000 F 0 0 0 0 0 0 1.4900 -1.0100 0.0000 C 0 0 0 0 0 0 1.4900 -1.9700 0.0000 F 0 0 0 0 0 0 2.5200 -1.0100 0.0000 F 0 0 0 0 0 0 0.4900 -1.0100 0.0000 F 0 0 0 0 0 0 2.4700 0.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 15 1 0 1 19 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 10 1 0 4 5 1 0 4 9 1 0 5 6 2 0 5 8 1 0 6 7 1 0 11 12 1 0 11 13 1 0 11 14 1 0 15 16 1 0 15 17 1 0 15 18 1 0 M END > (7088) ST048662 > (7088) C11H10F6O2 > (7088) 288.189605712891 > (7088) > (7088) 89 > (7088) H > (7088) 7 > (7088) MyriaScreenII > (7088) http://myriascreen.com/ > (7088) C(c1c(c(C)c(cc1)C)O)(C(F)(F)F)(C(F)(F)F)O > (7088) 1,1,1,3,3,3-hexafluoro-2-(2-hydroxy-3,4-dimethylphenyl)propan-2-ol > (7088) 2 > (7088) 4 > (7088) 3 > (7088) -3.70372009277344 > (7088) 3.25040507316589 > (7088) 2 > (7088) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.3600 -2.2500 0.0000 C 0 0 0 0 0 0 0.1000 -1.3600 0.0000 C 0 0 0 0 0 0 -0.4500 -0.5300 0.0000 C 0 0 0 0 0 0 0.0100 0.3600 0.0000 C 0 0 0 0 0 0 -0.4500 1.7900 0.0000 C 0 0 0 0 0 0 0.3900 2.0600 0.0000 C 0 0 0 0 0 0 0.5900 3.0400 0.0000 C 0 0 0 0 0 0 -0.1400 3.7100 0.0000 N 0 0 0 0 0 0 -1.1000 3.4000 0.0000 N 0 0 0 0 0 0 -1.9100 3.9800 0.0000 C 0 0 0 0 0 0 -2.7200 3.4000 0.0000 N 0 0 0 0 0 0 -2.4100 2.4400 0.0000 N 0 0 0 0 0 0 -1.4100 2.4400 0.0000 C 0 0 0 0 0 0 1.0400 1.4800 0.0000 O 0 0 0 0 0 0 0.8400 0.6300 0.0000 C 0 0 0 0 0 0 -1.4500 -0.5800 0.0000 C 0 0 0 0 0 0 -1.9000 -1.4600 0.0000 C 0 0 0 0 0 0 -1.3600 -2.3000 0.0000 C 0 0 0 0 0 0 -1.8300 -3.1900 0.0000 Cl 0 0 0 0 0 0 0.1800 -3.0900 0.0000 C 0 0 0 0 0 0 -0.2700 -3.9800 0.0000 O 0 0 0 0 0 0 1.1800 -3.0500 0.0000 O 0 0 0 0 0 0 1.7300 -3.8800 0.0000 C 0 0 0 0 0 0 2.7200 -3.8300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 18 1 0 1 20 1 0 2 3 1 0 3 4 1 0 3 16 2 0 4 5 1 0 4 15 2 0 5 6 2 0 6 7 1 0 6 14 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 M END > (7089) ST048941 > (7089) C16H13ClN4O3 > (7089) 344.757080078125 > (7089) > (7089) 89 > (7089) A > (7089) 8 > (7089) MyriaScreenII > (7089) http://myriascreen.com/ > (7089) c1(cc(c2cc(/C=N/n3cnnc3)oc2)ccc1Cl)C(=O)OCC > (7089) ethyl 5-[5-((1Z)-2-(1,2,4-triazol-4-yl)-2-azavinyl)(3-furyl)]-2-chlorobenzoate > (7089) 7 > (7089) 4 > (7089) 5 > (7089) -4.82135438919067 > (7089) 4.57399034500122 > (7089) 3 > (7089) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.0300 0.0000 C 0 0 0 0 0 0 -2.7100 -0.9600 0.0000 S 0 0 0 0 0 0 -3.6800 -1.1700 0.0000 C 0 0 0 0 0 0 -4.1800 -0.3000 0.0000 C 0 0 0 0 0 0 -3.5100 0.4400 0.0000 C 0 0 0 0 0 0 -3.7200 1.4200 0.0000 Cl 0 0 0 0 0 0 -5.1800 -0.3000 0.0000 C 0 0 0 0 0 0 -5.6800 -1.1700 0.0000 C 0 0 0 0 0 0 -5.1800 -2.0300 0.0000 C 0 0 0 0 0 0 -4.1800 -2.0300 0.0000 C 0 0 0 0 0 0 -1.7300 0.5300 0.0000 C 0 0 0 0 0 0 -0.8700 0.0300 0.0000 N 0 0 0 0 0 0 0.0000 0.5300 0.0000 C 0 0 0 0 0 0 0.8600 0.0300 0.0000 C 0 0 0 0 0 0 1.7300 0.5300 0.0000 C 0 0 0 0 0 0 2.6000 0.0300 0.0000 C 0 0 0 0 0 0 2.7100 -0.9600 0.0000 N 0 0 0 0 0 0 3.6800 -1.1700 0.0000 C 0 0 0 0 0 0 4.1800 -0.3100 0.0000 C 0 0 0 0 0 0 3.5100 0.4300 0.0000 O 0 0 0 0 0 0 5.1800 -0.3100 0.0000 C 0 0 0 0 0 0 5.6800 -1.1800 0.0000 C 0 0 0 0 0 0 5.1800 -2.0400 0.0000 C 0 0 0 0 0 0 4.1800 -2.0300 0.0000 N 0 0 0 0 0 0 1.7300 1.5400 0.0000 C 0 0 0 0 0 0 0.8600 2.0400 0.0000 C 0 0 0 0 0 0 0.0000 1.5400 0.0000 C 0 0 0 0 0 0 -1.7300 1.5300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 28 2 0 12 13 1 0 13 14 2 0 13 27 1 0 14 15 1 0 15 16 1 0 15 25 2 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 25 26 1 0 26 27 2 0 M END > (7090) ST049110 > (7090) C21H12ClN3O2S > (7090) 405.864013671875 > (7090) > (7090) 89 > (7090) B > (7090) 8 > (7090) MyriaScreenII > (7090) http://myriascreen.com/ > (7090) c1(sc2ccccc2c1Cl)C(Nc1cc(c2nc3ncccc3o2)ccc1)=O > (7090) (3-chlorobenzo[b]thiophen-2-yl)-N-(3-(1,3-oxazolo[4,5-b]pyridin-2-yl)phenyl)ca rboxamide > (7090) 5 > (7090) 4 > (7090) 2 > (7090) -5.22962665557861 > (7090) 4.7936577796936 > (7090) 2 > (7090) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 -0.5500 -0.8800 0.0000 N 0 0 0 0 0 0 -0.2400 0.0800 0.0000 C 0 0 0 0 0 0 -1.0600 0.6500 0.0000 C 0 0 0 0 0 0 -1.8400 0.0800 0.0000 C 0 0 0 0 0 0 -1.5500 -0.8800 0.0000 N 0 0 0 0 0 0 0.7100 0.4100 0.0000 C 0 0 0 0 0 0 0.9100 1.3900 0.0000 N 0 0 0 0 0 0 1.8400 1.7000 0.0000 C 0 0 0 0 0 0 0.0400 -1.7000 0.0000 C 0 0 0 0 0 0 1.0600 -1.5900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 1 0 7 8 1 0 9 10 1 0 M END > (7091) ST049170 > (7091) C7H13N3 > (7091) 139.200439453125 > (7091) > (7091) 89 > (7091) C > (7091) 8 > (7091) MyriaScreenII > (7091) http://myriascreen.com/ > (7091) n1(c(ccn1)CNC)CC > (7091) [(1-ethylpyrazol-5-yl)methyl]methylamine > (7091) 3 > (7091) 4 > (7091) 3 > (7091) -2.82823848724365 > (7091) 0.88590943813324 > (7091) 0 > (7091) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.4600 -1.7300 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.7600 0.0000 N 0 0 0 0 0 0 -3.0600 -1.2700 0.0000 C 0 0 0 0 0 0 -3.0900 -0.2600 0.0000 C 0 0 0 0 0 0 -3.9000 -1.7900 0.0000 O 0 0 0 0 0 0 0.4000 -1.2200 0.0000 O 0 0 0 0 0 0 0.4000 -0.2000 0.0000 C 0 0 0 0 0 0 1.2700 0.2600 0.0000 C 0 0 0 0 0 0 1.2700 1.2800 0.0000 C 0 0 0 0 0 0 2.1300 1.7900 0.0000 C 0 0 0 0 0 0 3.0000 1.2800 0.0000 C 0 0 0 0 0 0 3.0000 0.3100 0.0000 C 0 0 0 0 0 0 3.9000 -0.2000 0.0000 C 0 0 0 0 0 0 2.1300 -0.2000 0.0000 N 0 0 0 0 0 0 0.4000 1.7900 0.0000 C 0 0 0 0 0 0 -0.4600 1.2800 0.0000 C 0 0 0 0 0 0 -0.4600 0.3100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 9 15 2 0 10 11 2 0 10 16 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 16 17 2 0 17 18 1 0 M END > (7092) ST049346 > (7092) C14H16N2O2 > (7092) 244.293319702148 > (7092) > (7092) 89 > (7092) D > (7092) 8 > (7092) MyriaScreenII > (7092) http://myriascreen.com/ > (7092) C(CNC(=O)C)Oc1c2nc(ccc2ccc1)C > (7092) N-[2-(2-methyl-8-quinolyloxy)ethyl]acetamide > (7092) 4 > (7092) 4 > (7092) 4 > (7092) -3.84771132469177 > (7092) 2.45256614685059 > (7092) 2 > (7092) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 18 0 0 0 0 0 0 0 0999 V2000 2.6100 2.2600 0.0000 C 0 0 0 0 0 0 2.6100 1.2300 0.0000 C 0 0 0 0 0 0 1.7300 0.7400 0.0000 C 0 0 0 0 0 0 0.8800 1.2300 0.0000 C 0 0 0 0 0 0 0.0000 0.7400 0.0000 C 0 0 0 0 0 0 -0.8500 1.2300 0.0000 C 0 0 0 0 0 0 -1.7100 0.7400 0.0000 C 0 0 0 0 0 0 -2.5600 1.2300 0.0000 C 0 0 0 0 0 0 -3.4400 0.7400 0.0000 C 0 0 0 0 0 0 -4.3000 1.2300 0.0000 C 0 0 0 0 0 0 -4.3000 2.2600 0.0000 C 0 0 0 0 0 0 -5.1500 0.7400 0.0000 C 0 0 0 0 0 0 -0.8500 2.2600 0.0000 C 0 0 0 0 0 0 3.4700 0.7400 0.0000 C 0 0 0 0 0 0 3.4400 -0.2600 0.0000 C 0 0 0 0 0 0 4.3000 -0.7600 0.0000 C 0 0 0 0 0 0 4.3000 -1.7600 0.0000 C 0 0 0 0 0 0 3.4200 -2.2600 0.0000 C 0 0 0 0 0 0 5.1500 -2.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 13 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 2 0 M END > (7093) ST049442 > (7093) C18H36O > (7093) 268.483245849609 > (7093) > (7093) 89 > (7093) E > (7093) 8 > (7093) MyriaScreenII > (7093) http://myriascreen.com/ > (7093) CC(CCCC(CCCC(C)C)C)CCCC(=O)C > (7093) 6,10,14-trimethylpentadecan-2-one > (7093) 1 > (7093) 3 > (7093) 12 > (7093) -5.62097072601318 > (7093) 7.27339458465576 > (7093) 1 > (7093) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.2400 -1.7500 0.0000 C 0 0 0 0 0 0 -0.7600 -0.8700 0.0000 N 0 0 0 0 0 0 -0.2600 0.0000 0.0000 C 0 0 0 0 0 0 0.7500 0.0000 0.0000 C 0 0 0 0 0 0 1.2500 0.8600 0.0000 C 0 0 0 0 0 0 2.2400 0.8600 0.0000 C 0 0 0 0 0 0 2.7300 1.7300 0.0000 C 0 0 0 0 0 0 2.2400 2.5900 0.0000 C 0 0 0 0 0 0 1.2500 2.5900 0.0000 C 0 0 0 0 0 0 0.7500 1.7300 0.0000 C 0 0 0 0 0 0 2.7100 3.4800 0.0000 Cl 0 0 0 0 0 0 3.7500 1.7300 0.0000 Cl 0 0 0 0 0 0 1.2500 -0.8700 0.0000 O 0 0 0 0 0 0 -1.7500 -0.8600 0.0000 C 0 0 0 0 0 0 -2.2600 0.0200 0.0000 C 0 0 0 0 0 0 -3.2500 0.0200 0.0000 C 0 0 0 0 0 0 -3.7500 -0.8400 0.0000 C 0 0 0 0 0 0 -3.2500 -1.7300 0.0000 C 0 0 0 0 0 0 -2.2600 -1.7300 0.0000 C 0 0 0 0 0 0 0.7500 -1.7500 0.0000 N 0 0 0 0 0 0 1.2500 -2.6200 0.0000 C 0 0 0 0 0 0 0.7500 -3.4800 0.0000 C 0 0 0 0 0 0 -0.2400 -3.4800 0.0000 C 0 0 0 0 0 0 -0.7300 -2.6200 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 20 2 0 1 24 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 7 12 1 0 8 9 2 0 8 11 1 0 9 10 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (7094) ST049642 > (7094) C18H16Cl2N2OS > (7094) 379.309326171875 > (7094) > (7094) 89 > (7094) F > (7094) 8 > (7094) MyriaScreenII > (7094) http://myriascreen.com/ > (7094) C1(N(CC(c2cc(Cl)c(cc2)Cl)=O)c2ccccc2)=NCCCS1 > (7094) 1-(3,4-dichlorophenyl)-2-(4,5-dihydro-6H-1,3-thiazin-2-ylphenylamino)ethan-1-o ne > (7094) 3 > (7094) 3 > (7094) 3 > (7094) -5.56081581115723 > (7094) 6.309814453125 > (7094) 1 > (7094) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.5900 -1.2300 0.0000 C 0 0 0 0 0 0 0.0200 -0.4300 0.0000 C 0 0 0 0 0 0 -0.9400 -0.7300 0.0000 C 0 0 0 0 0 0 -0.9400 -1.7400 0.0000 C 0 0 0 0 0 0 -1.8000 -2.2500 0.0000 N 0 0 0 0 0 0 -2.6600 -1.7400 0.0000 C 0 0 0 0 0 0 -2.6600 -0.7300 0.0000 C 0 0 0 0 0 0 -1.8000 -0.2400 0.0000 C 0 0 0 0 0 0 -1.8000 0.7800 0.0000 C 0 0 0 0 0 0 -2.6600 1.2600 0.0000 O 0 0 0 0 0 0 -2.6600 2.2800 0.0000 C 0 0 0 0 0 0 -3.5400 -2.2800 0.0000 C 0 0 0 0 0 0 0.0200 -2.0700 0.0000 S 0 0 0 0 0 0 0.3700 0.5400 0.0000 N 0 0 0 0 0 0 1.5700 -1.2300 0.0000 C 0 0 0 0 0 0 2.0600 -2.0900 0.0000 C 0 0 0 0 0 0 1.5700 -2.9600 0.0000 C 0 0 0 0 0 0 2.0700 -3.8200 0.0000 C 0 0 0 0 0 0 3.0900 -3.8100 0.0000 C 0 0 0 0 0 0 3.5400 -2.9400 0.0000 C 0 0 0 0 0 0 3.0400 -2.0900 0.0000 C 0 0 0 0 0 0 2.0800 -0.3800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 13 1 0 1 15 1 0 2 3 1 0 2 14 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 13 1 0 5 6 2 0 6 7 1 0 6 12 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 15 16 1 0 15 22 2 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (7095) ST050315 > (7095) C17H16N2O2S > (7095) 312.392333984375 > (7095) > (7095) 89 > (7095) G > (7095) 8 > (7095) MyriaScreenII > (7095) http://myriascreen.com/ > (7095) c1(c(c2c(cc(nc2s1)C)COC)N)C(=O)c1ccccc1 > (7095) 3-amino-4-(methoxymethyl)-6-methylthiopheno[2,3-b]pyridin-2-yl phenyl ketone > (7095) 4 > (7095) 4 > (7095) 3 > (7095) -4.40878200531006 > (7095) 3.34153127670288 > (7095) 2 > (7095) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -0.4800 -1.8700 0.0000 C 0 0 0 0 0 0 -0.4800 -0.9400 0.0000 C 0 0 0 0 0 0 0.3300 -0.4800 0.0000 C 0 0 0 0 0 0 1.1400 -0.9400 0.0000 C 0 0 0 0 0 0 1.1400 -1.8700 0.0000 C 0 0 0 0 0 0 2.0500 -2.4000 0.0000 N 0 0 0 0 0 0 0.3300 -2.3200 0.0000 O 0 0 0 0 0 0 2.0500 -0.4100 0.0000 C 0 0 0 0 0 0 2.9500 0.1200 0.0000 N 0 0 0 0 0 0 0.3300 0.4100 0.0000 C 0 0 0 0 0 0 1.2000 0.9000 0.0000 C 0 0 0 0 0 0 1.2000 1.8900 0.0000 C 0 0 0 0 0 0 2.0700 2.4000 0.0000 C 0 0 0 0 0 0 2.9400 1.8900 0.0000 C 0 0 0 0 0 0 2.9400 0.9000 0.0000 C 0 0 0 0 0 0 2.0700 0.4100 0.0000 C 0 0 0 0 0 0 0.3300 2.4000 0.0000 C 0 0 0 0 0 0 -0.5500 1.8900 0.0000 C 0 0 0 0 0 0 -0.5500 0.9000 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9400 0.0000 C 0 0 0 0 0 0 -2.9500 -0.4500 0.0000 C 0 0 0 0 0 0 -2.1000 -1.8700 0.0000 N 0 0 0 0 0 0 -1.2900 -2.3200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 23 2 0 2 3 1 0 2 20 2 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 1 0 10 19 2 0 11 12 1 0 11 16 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 2 0 18 19 1 0 20 21 1 0 20 22 1 0 22 23 1 0 M END > (7096) ST050339 > (7096) C18H14N4O > (7096) 302.335510253906 > (7096) > (7096) 89 > (7096) H > (7096) 8 > (7096) MyriaScreenII > (7096) http://myriascreen.com/ > (7096) c12c(C(c3c4c(cccc4)ccc3)C(=C(O1)N)C#N)c(C)[nH]n2 > (7096) 6-amino-3-methyl-4-naphthyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile > (7096) 5 > (7096) 4 > (7096) 1 > (7096) -4.21625137329102 > (7096) 3.35124754905701 > (7096) 1 > (7096) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.5300 -1.9700 0.0000 C 0 0 0 0 0 0 -0.5300 -0.9900 0.0000 C 0 0 0 0 0 0 0.3300 -0.4900 0.0000 C 0 0 0 0 0 0 1.1800 -0.9900 0.0000 C 0 0 0 0 0 0 1.1800 -1.9700 0.0000 C 0 0 0 0 0 0 2.0700 -2.4700 0.0000 N 0 0 0 0 0 0 0.3300 -2.4700 0.0000 O 0 0 0 0 0 0 2.1500 -0.7100 0.0000 C 0 0 0 0 0 0 3.1800 -0.3900 0.0000 N 0 0 0 0 0 0 0.3300 0.4900 0.0000 C 0 0 0 0 0 0 1.1700 0.9900 0.0000 C 0 0 0 0 0 0 1.1500 1.9700 0.0000 C 0 0 0 0 0 0 0.3000 2.4700 0.0000 C 0 0 0 0 0 0 -0.5300 1.9600 0.0000 C 0 0 0 0 0 0 -0.5100 0.9700 0.0000 C 0 0 0 0 0 0 1.9900 2.4700 0.0000 O 0 0 0 0 0 0 2.8300 2.0100 0.0000 C 0 0 0 0 0 0 2.0900 0.6400 0.0000 O 0 0 0 0 0 0 3.1900 1.2000 0.0000 C 0 0 0 0 0 0 -1.4800 -0.6900 0.0000 C 0 0 0 0 0 0 -1.8400 0.3000 0.0000 C 0 0 0 0 0 0 -2.8300 0.4400 0.0000 C 0 0 0 0 0 0 -3.1900 1.3700 0.0000 C 0 0 0 0 0 0 -2.0400 -1.4300 0.0000 N 0 0 0 0 0 0 -1.4800 -2.2700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 25 2 0 2 3 1 0 2 20 2 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 2 0 10 15 1 0 11 12 1 0 11 18 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 16 17 1 0 18 19 1 0 20 21 1 0 20 24 1 0 21 22 1 0 22 23 1 0 24 25 1 0 M END > (7097) ST050364 > (7097) C18H20N4O3 > (7097) 340.381958007813 > (7097) > (7097) 89 > (7097) A > (7097) 9 > (7097) MyriaScreenII > (7097) http://myriascreen.com/ > (7097) c12c(C(c3c(c(OC)ccc3)OC)C(=C(O1)N)C#N)c(CCC)[nH]n2 > (7097) 6-amino-4-(2,3-dimethoxyphenyl)-3-propyl-4H-pyrano[2,3-c]pyrazole-5-carbonitri le > (7097) 7 > (7097) 4 > (7097) 5 > (7097) -4.11151075363159 > (7097) 2.79352402687073 > (7097) 3 > (7097) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -3.8800 1.2800 0.0000 C 0 0 0 0 0 0 -3.3900 0.4200 0.0000 O 0 0 0 0 0 0 -2.3900 0.4200 0.0000 C 0 0 0 0 0 0 -1.8900 -0.4000 0.0000 C 0 0 0 0 0 0 -2.3700 -1.2800 0.0000 C 0 0 0 0 0 0 -0.9300 -0.4000 0.0000 C 0 0 0 0 0 0 -0.4400 0.4300 0.0000 C 0 0 0 0 0 0 0.5400 0.4300 0.0000 C 0 0 0 0 0 0 1.0300 -0.4000 0.0000 S 0 0 0 0 0 0 1.9600 -0.4000 0.0000 C 0 0 0 0 0 0 2.4600 0.4200 0.0000 C 0 0 0 0 0 0 3.4300 0.4200 0.0000 C 0 0 0 0 0 0 3.8800 1.2800 0.0000 O 0 0 0 0 0 0 3.8100 -0.3700 0.0000 O 0 0 0 0 0 0 1.0300 1.2500 0.0000 N 0 0 0 0 0 0 -0.9300 1.2500 0.0000 C 0 0 0 0 0 0 -1.8900 1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 17 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 7 16 1 0 8 9 1 0 8 15 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 2 0 12 14 1 0 16 17 2 0 M END > (7098) ST050571 > (7098) C12H15NO3S > (7098) 253.322036743164 > (7098) > (7098) 89 > (7098) B > (7098) 9 > (7098) MyriaScreenII > (7098) http://myriascreen.com/ > (7098) COc1ccc(C2NC(C(=O)O)CS2)cc1C > (7098) 2-(4-methoxy-3-methylphenyl)-1,3-thiazolidine-4-carboxylic acid > (7098) 4 > (7098) 4 > (7098) 4 > (7098) -3.44627499580383 > (7098) 1.99454188346863 > (7098) 3 > (7098) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.8800 -0.4100 0.0000 C 0 0 0 0 0 0 -3.3700 -1.2700 0.0000 C 0 0 0 0 0 0 -2.3900 -1.2700 0.0000 O 0 0 0 0 0 0 -1.8900 -0.4100 0.0000 C 0 0 0 0 0 0 -0.9300 -0.4100 0.0000 C 0 0 0 0 0 0 -0.4500 0.4100 0.0000 C 0 0 0 0 0 0 0.5000 0.4100 0.0000 C 0 0 0 0 0 0 0.9900 -0.4100 0.0000 S 0 0 0 0 0 0 1.9500 -0.4100 0.0000 C 0 0 0 0 0 0 2.4300 0.4100 0.0000 C 0 0 0 0 0 0 3.3800 0.4100 0.0000 C 0 0 0 0 0 0 3.7800 -0.4200 0.0000 O 0 0 0 0 0 0 3.8800 1.2500 0.0000 O 0 0 0 0 0 0 0.9900 1.2400 0.0000 N 0 0 0 0 0 0 -0.9300 1.2400 0.0000 C 0 0 0 0 0 0 -1.8900 1.2400 0.0000 C 0 0 0 0 0 0 -2.3800 0.4100 0.0000 C 0 0 0 0 0 0 -3.3700 0.4100 0.0000 O 0 0 0 0 0 0 -3.8700 1.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 17 2 0 5 6 2 0 6 7 1 0 6 15 1 0 7 8 1 0 7 14 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 1 0 11 13 2 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (7099) ST050648 > (7099) C13H17NO4S > (7099) 283.348327636719 > (7099) > (7099) 89 > (7099) C > (7099) 9 > (7099) MyriaScreenII > (7099) http://myriascreen.com/ > (7099) CCOc1cc(C2NC(C(=O)O)CS2)ccc1OC > (7099) 2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid > (7099) 5 > (7099) 4 > (7099) 6 > (7099) -3.48557734489441 > (7099) 1.7779266834259 > (7099) 4 > (7099) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 29 0 0 0 0 0 0 0 0999 V2000 -2.9200 -0.0600 0.0000 C 0 0 0 0 0 0 -2.4700 -0.8700 0.0000 C 0 0 0 0 0 0 -1.5200 -0.8700 0.0000 N 0 0 0 0 0 0 -1.0600 -1.6500 0.0000 C 0 0 0 0 0 0 -0.1200 -1.6500 0.0000 C 0 0 0 0 0 0 0.3200 -0.8300 0.0000 O 0 0 0 0 0 0 1.3400 -0.8300 0.0000 C 0 0 0 0 0 0 1.8200 -1.6700 0.0000 C 0 0 0 0 0 0 2.8400 -1.6700 0.0000 C 0 0 0 0 0 0 3.3500 -0.8300 0.0000 C 0 0 0 0 0 0 4.3600 -0.8300 0.0000 C 0 0 0 0 0 0 4.3600 -1.8500 0.0000 C 0 0 0 0 0 0 4.3600 0.1500 0.0000 C 0 0 0 0 0 0 5.4000 -0.8300 0.0000 C 0 0 0 0 0 0 2.8400 0.0500 0.0000 C 0 0 0 0 0 0 1.8200 0.0500 0.0000 C 0 0 0 0 0 0 -1.5400 -2.4900 0.0000 O 0 0 0 0 0 0 -2.9600 -1.6700 0.0000 S 0 0 0 0 0 0 -3.8900 -1.6700 0.0000 C 0 0 0 0 0 0 -4.3500 -0.8800 0.0000 C 0 0 0 0 0 0 -5.4000 -0.8800 0.0000 C 0 0 0 0 0 0 -4.3400 -2.4800 0.0000 C 0 0 0 0 0 0 -2.4700 0.7400 0.0000 C 0 0 0 0 0 0 -2.9500 1.6200 0.0000 O 0 0 0 0 0 0 -1.4200 0.7400 0.0000 O 0 0 0 0 0 0 -0.9600 1.6200 0.0000 C 0 0 0 0 0 0 -1.4300 2.4900 0.0000 C 0 0 0 0 0 0 -0.0100 1.6200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 20 1 0 1 23 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 1 0 4 17 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 16 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 1 0 11 13 1 0 11 14 1 0 15 16 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 M END > (7100) ST050709 > (7100) C22H29NO4S > (7100) 403.542602539063 > (7100) > (7100) 89 > (7100) D > (7100) 9 > (7100) MyriaScreenII > (7100) http://myriascreen.com/ > (7100) c1(c(sc(c1C)C)NC(=O)COc1ccc(C(C)(C)C)cc1)C(OC(C)C)=O > (7100) methylethyl 2-{2-[4-(tert-butyl)phenoxy]acetylamino}-4,5-dimethylthiophene-3-c arboxylate > (7100) 5 > (7100) 3 > (7100) 5 > (7100) -5.74278974533081 > (7100) 6.38680601119995 > (7100) 4 > (7100) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 2.4100 -0.3300 0.0000 C 0 0 0 0 0 0 3.1200 -1.0300 0.0000 C 0 0 0 0 0 0 4.1000 -0.8800 0.0000 C 0 0 0 0 0 0 4.5700 0.0200 0.0000 N 0 0 0 0 0 0 4.5300 -1.8100 0.0000 N 0 0 0 0 0 0 3.8500 -2.5000 0.0000 O 0 0 0 0 0 0 2.9400 -2.0300 0.0000 N 0 0 0 0 0 0 2.6400 0.6500 0.0000 N 0 0 0 0 0 0 1.8200 1.1800 0.0000 C 0 0 0 0 0 0 1.6400 2.1500 0.0000 C 0 0 0 0 0 0 0.7100 2.5000 0.0000 C 0 0 0 0 0 0 -0.0700 1.8800 0.0000 C 0 0 0 0 0 0 0.1100 0.8900 0.0000 C 0 0 0 0 0 0 1.0500 0.5400 0.0000 C 0 0 0 0 0 0 1.4100 -0.3900 0.0000 N 0 0 0 0 0 0 0.8600 -1.2600 0.0000 C 0 0 0 0 0 0 -0.1300 -1.2000 0.0000 C 0 0 0 0 0 0 -0.6800 -2.0500 0.0000 O 0 0 0 0 0 0 -0.6000 -0.3300 0.0000 N 0 0 0 0 0 0 -1.5800 -0.3100 0.0000 C 0 0 0 0 0 0 -2.0600 0.5400 0.0000 C 0 0 0 0 0 0 -3.0800 0.5500 0.0000 C 0 0 0 0 0 0 -3.5700 -0.2900 0.0000 C 0 0 0 0 0 0 -4.5700 -0.2800 0.0000 C 0 0 0 0 0 0 -3.0800 -1.1600 0.0000 C 0 0 0 0 0 0 -2.1100 -1.1800 0.0000 C 0 0 0 0 0 0 -3.5700 1.4400 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 15 1 0 2 3 1 0 2 7 2 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 20 26 1 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 23 25 1 0 25 26 2 0 M END > (7101) ST050746 > (7101) C18H15FN6O2 > (7101) 366.354736328125 > (7101) > (7101) 89 > (7101) E > (7101) 9 > (7101) MyriaScreenII > (7101) http://myriascreen.com/ > (7101) c1(n(c2ccccc2n1)CC(Nc1cc(F)c(cc1)C)=O)c1c(non1)N > (7101) 2-[2-(4-amino(1,2,5-oxadiazol-3-yl))benzimidazolyl]-N-(3-fluoro-4-methylphenyl )acetamide > (7101) 8 > (7101) 4 > (7101) 3 > (7101) -4.4369854927063 > (7101) 3.36867213249207 > (7101) 2 > (7101) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.3500 -0.2600 0.0000 C 0 0 0 0 0 0 -0.5200 0.2500 0.0000 C 0 0 0 0 0 0 -0.5200 1.2400 0.0000 O 0 0 0 0 0 0 -1.3900 -0.2600 0.0000 N 0 0 0 0 0 0 -2.2500 0.2500 0.0000 C 0 0 0 0 0 0 -3.1200 -0.2500 0.0000 C 0 0 0 0 0 0 -4.0300 0.1500 0.0000 C 0 0 0 0 0 0 -4.7100 -0.5900 0.0000 C 0 0 0 0 0 0 -4.2000 -1.4500 0.0000 C 0 0 0 0 0 0 -3.2300 -1.2300 0.0000 O 0 0 0 0 0 0 0.3500 -1.2500 0.0000 O 0 0 0 0 0 0 1.2100 0.2500 0.0000 N 0 0 0 0 0 0 2.0800 -0.2600 0.0000 C 0 0 0 0 0 0 2.9500 0.2300 0.0000 C 0 0 0 0 0 0 2.9500 1.2400 0.0000 C 0 0 0 0 0 0 3.8300 1.7400 0.0000 C 0 0 0 0 0 0 4.7100 1.2300 0.0000 C 0 0 0 0 0 0 4.7100 0.2200 0.0000 C 0 0 0 0 0 0 3.8200 -0.2800 0.0000 C 0 0 0 0 0 0 3.8000 -1.2700 0.0000 O 0 0 0 0 0 0 2.9500 -1.7400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (7102) ST051001 > (7102) C15H16N2O4 > (7102) 288.303131103516 > (7102) > (7102) 89 > (7102) F > (7102) 9 > (7102) MyriaScreenII > (7102) http://myriascreen.com/ > (7102) C(C(NCc1occc1)=O)(NCc1c(OC)cccc1)=O > (7102) N'-(2-furylmethyl)-N-[(2-methoxyphenyl)methyl]ethane-1,2-diamide > (7102) 6 > (7102) 4 > (7102) 6 > (7102) -3.80311584472656 > (7102) 2.33181524276733 > (7102) 4 > (7102) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 0.0100 -2.0100 0.0000 C 0 0 0 0 0 0 -0.8600 -1.5000 0.0000 N 0 0 0 0 0 0 -1.7200 -1.9700 0.0000 C 0 0 0 0 0 0 -2.6000 -1.4400 0.0000 C 0 0 0 0 0 0 -2.5600 -0.4300 0.0000 C 0 0 0 0 0 0 -3.4300 0.0800 0.0000 C 0 0 0 0 0 0 -4.3000 -0.3900 0.0000 C 0 0 0 0 0 0 -4.3300 -1.4000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.9100 0.0000 C 0 0 0 0 0 0 -5.1600 0.1200 0.0000 O 0 0 0 0 0 0 -5.1600 1.1100 0.0000 C 0 0 0 0 0 0 -1.7500 -2.9700 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5200 0.0000 C 0 0 0 0 0 0 1.7300 -0.0100 0.0000 C 0 0 0 0 0 0 2.5900 -0.5200 0.0000 C 0 0 0 0 0 0 2.5900 -1.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0100 0.0000 C 0 0 0 0 0 0 3.4900 -0.0100 0.0000 O 0 0 0 0 0 0 3.4900 0.9900 0.0000 C 0 0 0 0 0 0 4.3500 1.5000 0.0000 C 0 0 0 0 0 0 4.3500 2.4900 0.0000 C 0 0 0 0 0 0 5.2100 3.0000 0.0000 C 0 0 0 0 0 0 0.0100 -3.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 24 2 0 2 3 1 0 3 4 1 0 3 12 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (7103) ST051602 > (7103) C20H25NO3 > (7103) 327.423431396484 > (7103) > (7103) 89 > (7103) G > (7103) 9 > (7103) MyriaScreenII > (7103) http://myriascreen.com/ > (7103) C(NC(c1ccc(cc1)OC)C)(c1ccc(cc1)OCCCC)=O > (7103) (4-butoxyphenyl)-N-[(4-methoxyphenyl)ethyl]carboxamide > (7103) 4 > (7103) 4 > (7103) 4 > (7103) -5.19188213348389 > (7103) 5.65768718719482 > (7103) 3 > (7103) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.3600 0.9800 0.0000 C 0 0 0 0 0 0 -0.3600 1.9700 0.0000 C 0 0 0 0 0 0 0.5900 2.2900 0.0000 C 0 0 0 0 0 0 1.1800 1.4700 0.0000 C 0 0 0 0 0 0 0.5900 0.6600 0.0000 S 0 0 0 0 0 0 2.1800 1.4900 0.0000 C 0 0 0 0 0 0 2.6800 2.3600 0.0000 O 0 0 0 0 0 0 2.6800 0.6100 0.0000 O 0 0 0 0 0 0 -1.3200 2.2900 0.0000 C 0 0 0 0 0 0 -1.9100 1.4700 0.0000 N 0 0 0 0 0 0 -1.3200 0.6600 0.0000 N 0 0 0 0 0 0 -1.5300 -0.3200 0.0000 C 0 0 0 0 0 0 -0.8000 -0.9800 0.0000 C 0 0 0 0 0 0 -1.0000 -1.9500 0.0000 C 0 0 0 0 0 0 -1.9500 -2.2700 0.0000 C 0 0 0 0 0 0 -2.6800 -1.6000 0.0000 C 0 0 0 0 0 0 -2.4800 -0.6400 0.0000 C 0 0 0 0 0 0 -2.1500 -3.2400 0.0000 C 0 0 0 0 0 0 -1.6400 3.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 9 10 2 0 9 19 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 M END > (7104) ST051735 > (7104) C14H12N2O2S > (7104) 272.327545166016 > (7104) > (7104) 89 > (7104) H > (7104) 9 > (7104) MyriaScreenII > (7104) http://myriascreen.com/ > (7104) c12c(cc(s2)C(=O)O)c(C)nn1c1ccc(cc1)C > (7104) 3-methyl-1-(4-methylphenyl)thiopheno[3,2-d]pyrazole-5-carboxylic acid > (7104) 4 > (7104) 4 > (7104) 2 > (7104) -4.46463012695313 > (7104) 4.62088298797607 > (7104) 2 > (7104) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -0.4400 -2.0500 0.0000 C 0 0 0 0 0 0 0.4100 -1.5600 0.0000 O 0 0 0 0 0 0 0.4100 -0.5700 0.0000 C 0 0 0 0 0 0 -0.4400 -0.0600 0.0000 C 0 0 0 0 0 0 -0.4400 0.9300 0.0000 C 0 0 0 0 0 0 0.4400 1.4200 0.0000 C 0 0 0 0 0 0 0.4600 2.4300 0.0000 N 0 0 0 0 0 0 -0.3900 2.9300 0.0000 N 0 0 0 0 0 0 1.3100 0.9300 0.0000 C 0 0 0 0 0 0 1.2900 -0.0800 0.0000 C 0 0 0 0 0 0 -1.3100 -2.5700 0.0000 Cl 0 0 0 0 0 0 -0.9500 -1.1800 0.0000 F 0 0 0 0 0 0 0.0600 -2.9300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 1 0 9 10 2 0 M END > (7105) ST052075 > (7105) C7H7ClF2N2O > (7105) 208.594970703125 > (7105) HCL > (7105) 89 > (7105) A > (7105) 10 > (7105) MyriaScreenII > (7105) http://myriascreen.com/ > (7105) C(Oc1ccc(NN)cc1)(Cl)(F)F > (7105) 4-(chlorodifluoromethoxy)phenylhydrazine > (7105) 3 > (7105) 4 > (7105) 1 > (7105) -2.93677186965942 > (7105) 1.63076138496399 > (7105) 1 > (7105) 3 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -1.2300 -1.3800 0.0000 C 0 0 0 0 0 0 -2.0600 -0.9000 0.0000 C 0 0 0 0 0 0 -2.8800 -1.3800 0.0000 C 0 0 0 0 0 0 -2.8800 -2.3400 0.0000 C 0 0 0 0 0 0 -2.0600 -2.8100 0.0000 N 0 0 0 0 0 0 -1.2300 -2.3400 0.0000 C 0 0 0 0 0 0 -0.4000 -2.8200 0.0000 C 0 0 0 0 0 0 -3.6900 -2.8100 0.0000 C 0 0 0 0 0 0 -4.5100 -2.3400 0.0000 C 0 0 0 0 0 0 -4.5100 -1.3800 0.0000 C 0 0 0 0 0 0 -3.6900 -0.9000 0.0000 C 0 0 0 0 0 0 -3.6900 0.0400 0.0000 O 0 0 0 0 0 0 -5.0100 -3.1800 0.0000 C 0 0 0 0 0 0 -5.4700 -2.6000 0.0000 C 0 0 0 0 0 0 -2.0600 1.2100 0.0000 C 0 0 0 0 0 0 -1.2000 1.7000 0.0000 C 0 0 0 0 0 0 -0.3400 1.2000 0.0000 Cl 0 0 0 0 0 0 -1.2000 2.6900 0.0000 C 0 0 0 0 0 0 -2.0600 3.1800 0.0000 C 0 0 0 0 0 0 -2.9200 2.6800 0.0000 C 0 0 0 0 0 0 -2.9200 1.7000 0.0000 C 0 0 0 0 0 0 -0.4000 -0.9000 0.0000 C 0 0 0 0 0 0 0.3800 -1.3600 0.0000 O 0 0 0 0 0 0 -0.3800 0.0500 0.0000 O 0 0 0 0 0 0 0.4400 0.5100 0.0000 C 0 0 0 0 0 0 0.4600 1.5000 0.0000 C 0 0 0 0 0 0 1.3200 1.9800 0.0000 O 0 0 0 0 0 0 1.3400 2.9600 0.0000 C 0 0 0 0 0 0 2.1800 3.4200 0.0000 C 0 0 0 0 0 0 2.2000 4.3800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 22 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 13 1 0 9 14 1 0 10 11 1 0 11 12 2 0 15 16 2 0 15 21 1 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (7106) ST052454 > (7106) C24H30ClNO4 > (7106) 431.959228515625 > (7106) > (7106) 89 > (7106) B > (7106) 10 > (7106) MyriaScreenII > (7106) http://myriascreen.com/ > (7106) C=1(C(C=2C(CC(CC2NC1C)(C)C)=O)c1c(Cl)cccc1)C(=O)OCCOCCC > (7106) 2-propoxyethyl 4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroqu inoline-3-carboxylate > (7106) 5 > (7106) 4 > (7106) 8 > (7106) -5.74163436889648 > (7106) 5.99976301193237 > (7106) 4 > (7106) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0200 -0.7500 0.0000 C 0 0 0 0 0 0 -3.8900 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.7500 0.0000 Cl 0 0 0 0 0 0 -4.7600 -0.7500 0.0000 C 0 0 0 0 0 0 -4.7600 -1.7500 0.0000 C 0 0 0 0 0 0 -3.8900 -2.2500 0.0000 C 0 0 0 0 0 0 -3.0200 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 N 0 0 0 0 0 0 -0.4400 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.7400 0.0000 C 0 0 0 0 0 0 1.2800 -0.2500 0.0000 C 0 0 0 0 0 0 1.2900 0.7500 0.0000 C 0 0 0 0 0 0 2.1500 1.2500 0.0000 C 0 0 0 0 0 0 3.0200 0.7500 0.0000 N 0 0 0 0 0 0 3.8900 1.2500 0.0000 C 0 0 0 0 0 0 4.7600 0.7400 0.0000 C 0 0 0 0 0 0 4.7500 -0.2700 0.0000 O 0 0 0 0 0 0 3.8700 -0.7600 0.0000 C 0 0 0 0 0 0 3.0100 -0.2500 0.0000 C 0 0 0 0 0 0 2.1500 2.2500 0.0000 O 0 0 0 0 0 0 0.4100 1.2500 0.0000 C 0 0 0 0 0 0 -0.4400 0.7500 0.0000 C 0 0 0 0 0 0 -2.1600 0.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 24 2 0 2 3 2 0 2 8 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 2 0 10 23 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 22 1 0 14 15 1 0 14 21 2 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 22 23 2 0 M END > (7107) ST052525 > (7107) C18H17ClN2O3 > (7107) 344.79736328125 > (7107) > (7107) 89 > (7107) C > (7107) 10 > (7107) MyriaScreenII > (7107) http://myriascreen.com/ > (7107) C(c1c(Cl)cccc1)(Nc1ccc(C(N2CCOCC2)=O)cc1)=O > (7107) (2-chlorophenyl)-N-[4-(morpholin-4-ylcarbonyl)phenyl]carboxamide > (7107) 5 > (7107) 4 > (7107) 1 > (7107) -4.25250196456909 > (7107) 2.62069749832153 > (7107) 3 > (7107) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.9000 -0.2700 0.0000 C 0 0 0 0 0 0 -1.7600 0.2300 0.0000 C 0 0 0 0 0 0 -2.6100 -0.2600 0.0000 C 0 0 0 0 0 0 -2.6200 -1.2500 0.0000 Cl 0 0 0 0 0 0 -3.4700 0.2400 0.0000 C 0 0 0 0 0 0 -3.4700 1.2300 0.0000 C 0 0 0 0 0 0 -2.6000 1.7100 0.0000 C 0 0 0 0 0 0 -1.7600 1.2100 0.0000 C 0 0 0 0 0 0 0.0400 0.2700 0.0000 N 0 0 0 0 0 0 0.8900 -0.2200 0.0000 C 0 0 0 0 0 0 1.7600 0.2600 0.0000 N 0 0 0 0 0 0 2.6100 -0.2400 0.0000 C 0 0 0 0 0 0 2.6100 -1.2200 0.0000 C 0 0 0 0 0 0 1.7400 -1.7100 0.0000 C 0 0 0 0 0 0 0.8900 -1.2100 0.0000 C 0 0 0 0 0 0 3.4700 0.2600 0.0000 C 0 0 0 0 0 0 -0.9100 -1.3600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 17 2 0 2 3 1 0 2 8 2 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 12 16 1 0 13 14 2 0 14 15 1 0 M END > (7108) ST052791 > (7108) C13H11ClN2O > (7108) 246.695922851563 > (7108) > (7108) 89 > (7108) D > (7108) 10 > (7108) MyriaScreenII > (7108) http://myriascreen.com/ > (7108) C(c1c(Cl)cccc1)(Nc1nc(C)ccc1)=O > (7108) (2-chlorophenyl)-N-(6-methyl(2-pyridyl))carboxamide > (7108) 3 > (7108) 4 > (7108) 1 > (7108) -3.99856495857239 > (7108) 3.26150584220886 > (7108) 1 > (7108) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.3500 0.8100 0.0000 C 0 0 0 0 0 0 -2.2000 0.4300 0.0000 C 0 0 0 0 0 0 -2.8400 1.1400 0.0000 N 0 0 0 0 0 0 -2.3600 1.9600 0.0000 O 0 0 0 0 0 0 -1.4300 1.7500 0.0000 C 0 0 0 0 0 0 -0.7100 2.4000 0.0000 C 0 0 0 0 0 0 -2.4000 -0.5100 0.0000 C 0 0 0 0 0 0 -3.3300 -0.8000 0.0000 C 0 0 0 0 0 0 -4.0400 -0.1600 0.0000 Cl 0 0 0 0 0 0 -3.5300 -1.7500 0.0000 C 0 0 0 0 0 0 -2.8100 -2.4000 0.0000 C 0 0 0 0 0 0 -1.8900 -2.1000 0.0000 C 0 0 0 0 0 0 -1.6900 -1.1600 0.0000 C 0 0 0 0 0 0 -0.5200 0.3200 0.0000 C 0 0 0 0 0 0 0.4100 0.8400 0.0000 N 0 0 0 0 0 0 1.3200 0.3100 0.0000 C 0 0 0 0 0 0 2.2300 0.8400 0.0000 C 0 0 0 0 0 0 3.1300 0.3100 0.0000 C 0 0 0 0 0 0 3.1300 -0.7500 0.0000 C 0 0 0 0 0 0 2.2200 -1.2800 0.0000 C 0 0 0 0 0 0 1.3100 -0.7400 0.0000 C 0 0 0 0 0 0 4.0400 -1.2800 0.0000 F 0 0 0 0 0 0 4.0400 0.8400 0.0000 Cl 0 0 0 0 0 0 -0.5200 -0.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 7 13 2 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 24 2 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 18 23 1 0 19 20 2 0 19 22 1 0 20 21 1 0 M END > (7109) ST052868 > (7109) C17H11Cl2FN2O2 > (7109) 365.1904296875 > (7109) > (7109) 89 > (7109) E > (7109) 10 > (7109) MyriaScreenII > (7109) http://myriascreen.com/ > (7109) c1(c(noc1C)c1c(Cl)cccc1)C(Nc1cc(Cl)c(cc1)F)=O > (7109) N-(3-chloro-4-fluorophenyl)[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carboxami de > (7109) 4 > (7109) 4 > (7109) 2 > (7109) -4.74756622314453 > (7109) 4.58783149719238 > (7109) 2 > (7109) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.3800 -0.5100 0.0000 C 0 0 0 0 0 0 -2.2400 -0.0100 0.0000 C 0 0 0 0 0 0 -3.1500 -0.4200 0.0000 O 0 0 0 0 0 0 -3.8200 0.3200 0.0000 C 0 0 0 0 0 0 -3.3200 1.1800 0.0000 C 0 0 0 0 0 0 -2.3500 0.9700 0.0000 C 0 0 0 0 0 0 -0.5200 -0.0100 0.0000 N 0 0 0 0 0 0 0.3500 -0.5100 0.0000 C 0 0 0 0 0 0 1.2200 -0.0100 0.0000 C 0 0 0 0 0 0 1.2100 1.0000 0.0000 C 0 0 0 0 0 0 2.0800 1.5000 0.0000 C 0 0 0 0 0 0 2.9500 1.0000 0.0000 C 0 0 0 0 0 0 3.8200 1.5100 0.0000 Cl 0 0 0 0 0 0 2.9500 -0.0100 0.0000 C 0 0 0 0 0 0 2.0800 -0.5200 0.0000 C 0 0 0 0 0 0 -1.3800 -1.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 16 2 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 M END > (7110) ST052888 > (7110) C12H10ClNO2 > (7110) 235.669647216797 > (7110) > (7110) 89 > (7110) F > (7110) 10 > (7110) MyriaScreenII > (7110) http://myriascreen.com/ > (7110) C(c1occc1)(NCc1ccc(cc1)Cl)=O > (7110) N-[(4-chlorophenyl)methyl]-2-furylcarboxamide > (7110) 3 > (7110) 4 > (7110) 2 > (7110) -3.71210551261902 > (7110) 2.68266320228577 > (7110) 2 > (7110) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -1.3700 -2.4000 0.0000 N 0 0 0 0 0 0 -0.7800 -1.5900 0.0000 C 0 0 0 0 0 0 -1.3700 -0.7800 0.0000 O 0 0 0 0 0 0 -2.3200 -1.0900 0.0000 C 0 0 0 0 0 0 -2.3200 -2.0900 0.0000 C 0 0 0 0 0 0 -3.1900 -2.5900 0.0000 C 0 0 0 0 0 0 -4.0500 -2.0900 0.0000 C 0 0 0 0 0 0 -4.0500 -1.0900 0.0000 C 0 0 0 0 0 0 -3.1900 -0.5900 0.0000 C 0 0 0 0 0 0 -4.9200 -2.5900 0.0000 C 0 0 0 0 0 0 0.2200 -1.5900 0.0000 C 0 0 0 0 0 0 0.7200 -0.7300 0.0000 C 0 0 0 0 0 0 1.7200 -0.7300 0.0000 C 0 0 0 0 0 0 2.2200 0.1400 0.0000 N 0 0 0 0 0 0 3.2200 0.1400 0.0000 C 0 0 0 0 0 0 3.7200 1.0100 0.0000 C 0 0 0 0 0 0 4.7200 1.1100 0.0000 S 0 0 0 0 0 0 4.9200 2.0900 0.0000 C 0 0 0 0 0 0 4.0500 2.5900 0.0000 C 0 0 0 0 0 0 3.3100 1.9300 0.0000 C 0 0 0 0 0 0 3.7200 -0.7300 0.0000 O 0 0 0 0 0 0 2.2200 -1.5900 0.0000 C 0 0 0 0 0 0 1.7200 -2.4500 0.0000 C 0 0 0 0 0 0 0.7200 -2.4500 0.0000 C 0 0 0 0 0 0 3.2200 -1.5900 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 11 12 2 0 11 24 1 0 12 13 1 0 13 14 1 0 13 22 2 0 14 15 1 0 15 16 1 0 15 21 2 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 19 20 1 0 22 23 1 0 22 25 1 0 23 24 2 0 M END > (7111) ST053194 > (7111) C19H13ClN2O2S > (7111) 368.843200683594 > (7111) > (7111) 89 > (7111) G > (7111) 10 > (7111) MyriaScreenII > (7111) http://myriascreen.com/ > (7111) n1c(oc2c1cc(C)cc2)c1cc(NC(c2sccc2)=O)c(cc1)Cl > (7111) N-[2-chloro-5-(5-methylbenzoxazol-2-yl)phenyl]-2-thienylcarboxamide > (7111) 4 > (7111) 4 > (7111) 2 > (7111) -5.21447658538818 > (7111) 5.50636672973633 > (7111) 2 > (7111) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 3.5300 0.7500 0.0000 N 0 0 0 0 0 0 2.9400 -0.0600 0.0000 N 0 0 0 0 0 0 1.9900 0.2400 0.0000 C 0 0 0 0 0 0 1.9900 1.2500 0.0000 C 0 0 0 0 0 0 2.9400 1.5600 0.0000 N 0 0 0 0 0 0 1.1100 1.7500 0.0000 C 0 0 0 0 0 0 0.2600 1.2500 0.0000 C 0 0 0 0 0 0 0.2600 0.2400 0.0000 C 0 0 0 0 0 0 1.1100 -0.2600 0.0000 C 0 0 0 0 0 0 -0.6100 -0.2600 0.0000 N 0 0 0 0 0 0 -1.4800 0.2400 0.0000 C 0 0 0 0 0 0 -1.4800 1.2400 0.0000 O 0 0 0 0 0 0 -2.3400 -0.2600 0.0000 C 0 0 0 0 0 0 -3.2100 0.2400 0.0000 O 0 0 0 0 0 0 -4.0700 -0.2600 0.0000 C 0 0 0 0 0 0 -4.0700 -1.2500 0.0000 C 0 0 0 0 0 0 -4.9400 -1.7500 0.0000 C 0 0 0 0 0 0 -5.8000 -1.2500 0.0000 C 0 0 0 0 0 0 -5.8000 -0.2600 0.0000 C 0 0 0 0 0 0 -4.9400 0.2400 0.0000 C 0 0 0 0 0 0 -6.6700 -1.7500 0.0000 O 0 0 0 0 0 0 -7.5300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.6200 1.7500 0.0000 C 0 0 0 0 0 0 4.5300 0.7500 0.0000 C 0 0 0 0 0 0 5.0300 1.6100 0.0000 C 0 0 0 0 0 0 6.0300 1.6100 0.0000 C 0 0 0 0 0 0 6.5300 0.7500 0.0000 C 0 0 0 0 0 0 6.0300 -0.1200 0.0000 C 0 0 0 0 0 0 5.0300 -0.1200 0.0000 C 0 0 0 0 0 0 7.5300 0.7500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 24 1 0 2 3 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 7 23 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 27 30 1 0 28 29 2 0 M END > (7112) ST053203 > (7112) C22H19ClN4O3 > (7112) 422.870727539063 > (7112) > (7112) 89 > (7112) H > (7112) 10 > (7112) MyriaScreenII > (7112) http://myriascreen.com/ > (7112) n1(nc2cc(NC(=O)COc3ccc(cc3)OC)c(cc2n1)C)c1ccc(cc1)Cl > (7112) N-[2-(4-chlorophenyl)-6-methyl(2-hydrobenzotriazol-5-yl)]-2-(4-methoxyphenoxy) acetamide > (7112) 7 > (7112) 4 > (7112) 2 > (7112) -5.32081508636475 > (7112) 4.91639280319214 > (7112) 3 > (7112) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 1.8100 0.7500 0.0000 N 0 0 0 0 0 0 1.2100 -0.0600 0.0000 N 0 0 0 0 0 0 0.2600 0.2400 0.0000 C 0 0 0 0 0 0 0.2600 1.2500 0.0000 C 0 0 0 0 0 0 1.2100 1.5600 0.0000 N 0 0 0 0 0 0 -0.6100 1.7500 0.0000 C 0 0 0 0 0 0 -1.4700 1.2500 0.0000 C 0 0 0 0 0 0 -1.4700 0.2400 0.0000 C 0 0 0 0 0 0 -0.6100 -0.2600 0.0000 C 0 0 0 0 0 0 -2.3400 -0.2600 0.0000 N 0 0 0 0 0 0 -3.2000 0.2400 0.0000 C 0 0 0 0 0 0 -4.0700 -0.2600 0.0000 C 0 0 0 0 0 0 -4.0700 -1.2500 0.0000 C 0 0 0 0 0 0 -4.9300 -1.7500 0.0000 N 0 0 0 0 0 0 -5.8000 -1.2500 0.0000 C 0 0 0 0 0 0 -5.8000 -0.2600 0.0000 C 0 0 0 0 0 0 -4.9300 0.2400 0.0000 C 0 0 0 0 0 0 -3.2000 1.2400 0.0000 O 0 0 0 0 0 0 -2.3400 1.7500 0.0000 Cl 0 0 0 0 0 0 2.8000 0.7500 0.0000 C 0 0 0 0 0 0 3.3000 1.6100 0.0000 C 0 0 0 0 0 0 4.3000 1.6100 0.0000 C 0 0 0 0 0 0 4.8000 0.7500 0.0000 C 0 0 0 0 0 0 4.3000 -0.1200 0.0000 C 0 0 0 0 0 0 3.3000 -0.1200 0.0000 C 0 0 0 0 0 0 5.8000 0.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 1 0 2 3 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 7 19 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 18 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 M END > (7113) ST053205 > (7113) C19H14ClN5O > (7113) 363.805969238281 > (7113) > (7113) 89 > (7113) A > (7113) 11 > (7113) MyriaScreenII > (7113) http://myriascreen.com/ > (7113) n1(nc2cc(NC(c3cnccc3)=O)c(cc2n1)Cl)c1ccc(cc1)C > (7113) N-[6-chloro-2-(4-methylphenyl)(2-hydrobenzotriazol-5-yl)]-3-pyridylcarboxamide > (7113) 6 > (7113) 4 > (7113) 1 > (7113) -4.76714658737183 > (7113) 3.90355372428894 > (7113) 1 > (7113) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 3.8900 1.2600 0.0000 C 0 0 0 0 0 0 4.7600 1.7500 0.0000 N 0 0 0 0 0 0 5.6300 1.2500 0.0000 C 0 0 0 0 0 0 6.4900 1.7500 0.0000 C 0 0 0 0 0 0 6.4900 2.7500 0.0000 C 0 0 0 0 0 0 5.6300 3.2500 0.0000 C 0 0 0 0 0 0 4.7600 2.7500 0.0000 C 0 0 0 0 0 0 3.8900 0.2500 0.0000 C 0 0 0 0 0 0 3.0200 -0.2500 0.0000 C 0 0 0 0 0 0 2.1600 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 O 0 0 0 0 0 0 -0.4400 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 O 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -4.7700 -1.7500 0.0000 C 0 0 0 0 0 0 -5.6300 -1.2500 0.0000 C 0 0 0 0 0 0 -6.4900 -1.7500 0.0000 C 0 0 0 0 0 0 -6.4900 -2.7500 0.0000 C 0 0 0 0 0 0 -5.6300 -3.2500 0.0000 C 0 0 0 0 0 0 -4.7700 -2.7500 0.0000 C 0 0 0 0 0 0 2.1600 1.2600 0.0000 C 0 0 0 0 0 0 3.0200 1.7600 0.0000 C 0 0 0 0 0 0 4.7600 -0.2500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 29 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 8 30 1 0 9 10 2 0 10 11 1 0 10 28 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 22 27 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 28 29 2 0 M END > (7114) ST053213 > (7114) C25H31ClN2O2 > (7114) 426.986114501953 > (7114) > (7114) 89 > (7114) B > (7114) 11 > (7114) MyriaScreenII > (7114) http://myriascreen.com/ > (7114) c1(N2CCCCC2)c(cc(NC(=O)COc2ccc(cc2)C2CCCCC2)cc1)Cl > (7114) N-(3-chloro-4-piperidylphenyl)-2-(4-cyclohexylphenoxy)acetamide > (7114) 4 > (7114) 3 > (7114) 2 > (7114) -6.24080324172974 > (7114) 7.61387872695923 > (7114) 2 > (7114) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.1700 -1.2400 0.0000 C 0 0 0 0 0 0 -0.7700 -0.4300 0.0000 C 0 0 0 0 0 0 -1.7200 -0.7400 0.0000 C 0 0 0 0 0 0 -1.7100 -1.7400 0.0000 C 0 0 0 0 0 0 -0.7600 -2.0500 0.0000 S 0 0 0 0 0 0 -2.5900 -2.2500 0.0000 N 0 0 0 0 0 0 -3.4500 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4500 -0.7500 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2500 0.0000 C 0 0 0 0 0 0 -2.5900 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 O 0 0 0 0 0 0 -1.7300 2.2500 0.0000 C 0 0 0 0 0 0 -4.3100 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4700 0.5200 0.0000 N 0 0 0 0 0 0 0.8300 -1.2300 0.0000 C 0 0 0 0 0 0 1.3200 -0.3700 0.0000 N 0 0 0 0 0 0 2.3200 -0.3600 0.0000 C 0 0 0 0 0 0 2.8000 0.5100 0.0000 C 0 0 0 0 0 0 3.8000 0.5200 0.0000 C 0 0 0 0 0 0 4.3000 1.3900 0.0000 Cl 0 0 0 0 0 0 4.3100 -0.3500 0.0000 C 0 0 0 0 0 0 3.8100 -1.2100 0.0000 C 0 0 0 0 0 0 2.8200 -1.2200 0.0000 C 0 0 0 0 0 0 1.3300 -2.0900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 14 1 0 3 4 1 0 3 9 2 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 15 16 1 0 15 24 2 0 16 17 1 0 17 18 1 0 17 23 2 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 M END > (7115) ST053467 > (7115) C17H16ClN3O2S > (7115) 361.851745605469 > (7115) > (7115) 89 > (7115) C > (7115) 11 > (7115) MyriaScreenII > (7115) http://myriascreen.com/ > (7115) c1(c(c2c(cc(nc2s1)C)COC)N)C(Nc1cc(Cl)ccc1)=O > (7115) [3-amino-4-(methoxymethyl)-6-methylthiopheno[2,3-b]pyridin-2-yl]-N-(3-chloroph enyl)carboxamide > (7115) 5 > (7115) 4 > (7115) 3 > (7115) -4.52933979034424 > (7115) 3.60618495941162 > (7115) 2 > (7115) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.9800 -1.1700 0.0000 C 0 0 0 0 0 0 2.4600 -0.3000 0.0000 N 0 0 0 0 0 0 3.4300 -0.5000 0.0000 C 0 0 0 0 0 0 3.5500 -1.4800 0.0000 C 0 0 0 0 0 0 2.6400 -1.8900 0.0000 S 0 0 0 0 0 0 4.1500 0.2100 0.0000 C 0 0 0 0 0 0 3.8900 1.1800 0.0000 C 0 0 0 0 0 0 4.5900 1.8900 0.0000 C 0 0 0 0 0 0 5.5600 1.6200 0.0000 C 0 0 0 0 0 0 5.8200 0.6700 0.0000 C 0 0 0 0 0 0 5.1200 -0.0500 0.0000 C 0 0 0 0 0 0 0.9700 -1.3100 0.0000 N 0 0 0 0 0 0 0.3600 -0.5100 0.0000 C 0 0 0 0 0 0 0.7400 0.4100 0.0000 O 0 0 0 0 0 0 -0.6400 -0.6500 0.0000 C 0 0 0 0 0 0 -1.2500 0.1500 0.0000 C 0 0 0 0 0 0 -2.2300 0.0100 0.0000 C 0 0 0 0 0 0 -2.8400 0.8000 0.0000 O 0 0 0 0 0 0 -3.8400 0.6800 0.0000 C 0 0 0 0 0 0 -4.4400 1.4800 0.0000 C 0 0 0 0 0 0 -5.4400 1.3600 0.0000 C 0 0 0 0 0 0 -5.8200 0.4400 0.0000 C 0 0 0 0 0 0 -5.2300 -0.3600 0.0000 C 0 0 0 0 0 0 -4.2300 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 12 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (7116) ST053704 > (7116) C19H18N2O2S > (7116) 338.430206298828 > (7116) > (7116) 89 > (7116) D > (7116) 11 > (7116) MyriaScreenII > (7116) http://myriascreen.com/ > (7116) c1(nc(c2ccccc2)cs1)NC(=O)CCCOc1ccccc1 > (7116) N-(4-phenyl(1,3-thiazol-2-yl))-4-phenoxybutanamide > (7116) 4 > (7116) 4 > (7116) 4 > (7116) -5.03280687332153 > (7116) 5.04438304901123 > (7116) 2 > (7116) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -1.0600 1.6400 0.0000 C 0 0 0 0 0 0 -1.5900 0.8100 0.0000 S 0 0 0 0 0 0 -2.5000 1.0900 0.0000 C 0 0 0 0 0 0 -2.5300 2.0800 0.0000 C 0 0 0 0 0 0 -1.6400 2.3900 0.0000 C 0 0 0 0 0 0 -1.3300 3.3500 0.0000 Cl 0 0 0 0 0 0 -3.3900 2.5300 0.0000 C 0 0 0 0 0 0 -4.2200 2.0300 0.0000 C 0 0 0 0 0 0 -4.2000 1.0400 0.0000 C 0 0 0 0 0 0 -3.3300 0.5900 0.0000 C 0 0 0 0 0 0 -0.0700 1.6700 0.0000 C 0 0 0 0 0 0 0.4300 0.8400 0.0000 N 0 0 0 0 0 0 2.2900 0.8400 0.0000 C 0 0 0 0 0 0 2.7600 0.0000 0.0000 C 0 0 0 0 0 0 2.2700 -0.8300 0.0000 C 0 0 0 0 0 0 1.2900 -0.8300 0.0000 N 0 0 0 0 0 0 0.8200 -1.6700 0.0000 C 0 0 0 0 0 0 1.2900 -2.5100 0.0000 C 0 0 0 0 0 0 0.8200 -3.3500 0.0000 C 0 0 0 0 0 0 -0.1500 -3.3500 0.0000 C 0 0 0 0 0 0 -0.6300 -2.5100 0.0000 C 0 0 0 0 0 0 -0.1500 -1.6700 0.0000 C 0 0 0 0 0 0 2.7600 -1.6700 0.0000 O 0 0 0 0 0 0 3.7500 0.0000 0.0000 C 0 0 0 0 0 0 4.2200 0.8400 0.0000 C 0 0 0 0 0 0 3.7500 1.6800 0.0000 C 0 0 0 0 0 0 2.7600 1.6800 0.0000 C 0 0 0 0 0 0 0.3700 2.5300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 28 2 0 12 13 1 0 13 14 1 0 13 27 2 0 14 15 1 0 14 24 2 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 24 25 1 0 25 26 2 0 26 27 1 0 M END > (7117) ST054432 > (7117) C22H15ClN2O2S > (7117) 406.89208984375 > (7117) > (7117) 89 > (7117) E > (7117) 11 > (7117) MyriaScreenII > (7117) http://myriascreen.com/ > (7117) c1(sc2ccccc2c1Cl)C(Nc1c(C(Nc2ccccc2)=O)cccc1)=O > (7117) (3-chlorobenzo[b]thiophen-2-yl)-N-[2-(N-phenylcarbamoyl)phenyl]carboxamide > (7117) 4 > (7117) 4 > (7117) 2 > (7117) -5.45237827301025 > (7117) 5.84749364852905 > (7117) 2 > (7117) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.6500 0.3600 0.0000 C 0 0 0 0 0 0 -3.2100 -0.4800 0.0000 S 0 0 0 0 0 0 -4.1500 -0.1900 0.0000 C 0 0 0 0 0 0 -4.1700 0.8100 0.0000 C 0 0 0 0 0 0 -3.2600 1.1300 0.0000 C 0 0 0 0 0 0 -2.9300 2.1200 0.0000 Cl 0 0 0 0 0 0 -5.0700 1.2800 0.0000 C 0 0 0 0 0 0 -5.9200 0.7500 0.0000 C 0 0 0 0 0 0 -5.8800 -0.2500 0.0000 C 0 0 0 0 0 0 -5.0000 -0.7100 0.0000 C 0 0 0 0 0 0 -1.6400 0.3900 0.0000 C 0 0 0 0 0 0 -1.1200 -0.4500 0.0000 N 0 0 0 0 0 0 -0.1100 -0.4500 0.0000 C 0 0 0 0 0 0 0.3700 -1.3200 0.0000 C 0 0 0 0 0 0 1.3900 -1.3000 0.0000 C 0 0 0 0 0 0 1.8800 -0.4300 0.0000 C 0 0 0 0 0 0 2.8700 -0.4200 0.0000 C 0 0 0 0 0 0 3.3700 0.4400 0.0000 O 0 0 0 0 0 0 3.3900 -1.2800 0.0000 O 0 0 0 0 0 0 4.4000 -1.2600 0.0000 C 0 0 0 0 0 0 4.9100 -2.1200 0.0000 C 0 0 0 0 0 0 5.9200 -2.1100 0.0000 C 0 0 0 0 0 0 1.3700 0.4200 0.0000 C 0 0 0 0 0 0 0.3600 0.3900 0.0000 C 0 0 0 0 0 0 -1.1800 1.2800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 25 2 0 12 13 1 0 13 14 2 0 13 24 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 23 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 23 24 2 0 M END > (7118) ST054434 > (7118) C19H16ClNO3S > (7118) 373.859680175781 > (7118) > (7118) 89 > (7118) F > (7118) 11 > (7118) MyriaScreenII > (7118) http://myriascreen.com/ > (7118) c1(sc2ccccc2c1Cl)C(Nc1ccc(C(=O)OCCC)cc1)=O > (7118) propyl 4-[(3-chlorobenzo[b]thiophen-2-yl)carbonylamino]benzoate > (7118) 4 > (7118) 4 > (7118) 4 > (7118) -5.34030866622925 > (7118) 5.84587240219116 > (7118) 3 > (7118) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 4.7100 -0.9300 0.0000 N 0 0 0 0 0 0 3.7300 -0.8500 0.0000 C 0 0 0 0 0 0 3.2300 -1.6800 0.0000 C 0 0 0 0 0 0 2.2200 -1.7100 0.0000 C 0 0 0 0 0 0 1.6900 -0.8200 0.0000 C 0 0 0 0 0 0 0.7200 -0.8200 0.0000 O 0 0 0 0 0 0 0.2000 0.0200 0.0000 C 0 0 0 0 0 0 -0.7800 0.0500 0.0000 C 0 0 0 0 0 0 -1.3000 0.9000 0.0000 O 0 0 0 0 0 0 -2.3100 0.9000 0.0000 C 0 0 0 0 0 0 -2.8400 0.0600 0.0000 C 0 0 0 0 0 0 -3.8100 0.0700 0.0000 C 0 0 0 0 0 0 -4.3000 0.9500 0.0000 C 0 0 0 0 0 0 -3.7900 1.8100 0.0000 C 0 0 0 0 0 0 -2.7900 1.7800 0.0000 C 0 0 0 0 0 0 -5.3400 0.9300 0.0000 Br 0 0 0 0 0 0 -4.3400 -0.7700 0.0000 C 0 0 0 0 0 0 -3.8600 -1.6400 0.0000 C 0 0 0 0 0 0 -2.8800 -1.6800 0.0000 C 0 0 0 0 0 0 -2.3400 -0.8000 0.0000 C 0 0 0 0 0 0 -1.2900 -0.8500 0.0000 O 0 0 0 0 0 0 2.2000 0.0100 0.0000 C 0 0 0 0 0 0 3.1900 0.0300 0.0000 C 0 0 0 0 0 0 5.2300 -1.8100 0.0000 O 0 0 0 0 0 0 5.3400 -0.1600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 24 1 0 1 25 2 0 2 3 2 0 2 23 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 22 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 21 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 20 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 2 0 M CHG 2 1 1 24 -1 M END > (7119) ST054670 > (7119) C18H12BrNO5 > (7119) 402.201019287109 > (7119) > (7119) 89 > (7119) G > (7119) 11 > (7119) MyriaScreenII > (7119) http://myriascreen.com/ > (7119) [N+](c1ccc(OCC(Oc2c3c(cccc3)c(cc2)Br)=O)cc1)([O-])=O > (7119) 4-bromonaphthyl 2-(4-nitrophenoxy)acetate > (7119) 6 > (7119) 4 > (7119) 4 > (7119) -5.28511428833008 > (7119) 5.7985897064209 > (7119) 5 > (7119) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.9900 0.8600 0.0000 C 0 0 0 0 0 0 -2.4800 1.7300 0.0000 C 0 0 0 0 0 0 -3.4900 1.7100 0.0000 C 0 0 0 0 0 0 -3.9900 0.8500 0.0000 C 0 0 0 0 0 0 -3.4900 0.0000 0.0000 C 0 0 0 0 0 0 -2.4800 0.0000 0.0000 C 0 0 0 0 0 0 -4.9900 0.8500 0.0000 Br 0 0 0 0 0 0 -1.9900 2.6100 0.0000 Br 0 0 0 0 0 0 -0.9800 0.8600 0.0000 O 0 0 0 0 0 0 -0.4900 0.0000 0.0000 C 0 0 0 0 0 0 -0.9800 -0.8600 0.0000 O 0 0 0 0 0 0 0.5000 0.0000 0.0000 C 0 0 0 0 0 0 1.0000 -0.8600 0.0000 O 0 0 0 0 0 0 2.0000 -0.8800 0.0000 C 0 0 0 0 0 0 2.4900 -1.7300 0.0000 C 0 0 0 0 0 0 3.5000 -1.7300 0.0000 C 0 0 0 0 0 0 4.0000 -0.8600 0.0000 C 0 0 0 0 0 0 3.4900 0.0100 0.0000 C 0 0 0 0 0 0 2.4900 0.0000 0.0000 C 0 0 0 0 0 0 4.9900 -0.8900 0.0000 Cl 0 0 0 0 0 0 1.9800 -2.6100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 21 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (7120) ST054693 > (7120) C15H11Br2ClO3 > (7120) 434.51123046875 > (7120) > (7120) 89 > (7120) H > (7120) 11 > (7120) MyriaScreenII > (7120) http://myriascreen.com/ > (7120) c1(c(cc(cc1)Br)Br)OC(=O)COc1c(cc(cc1)Cl)C > (7120) 2,4-dibromophenyl 2-(4-chloro-2-methylphenoxy)acetate > (7120) 3 > (7120) 3 > (7120) 5 > (7120) -5.28650426864624 > (7120) 6.24416637420654 > (7120) 3 > (7120) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.6100 0.7500 0.0000 C 0 0 0 0 0 0 -1.6800 0.5800 0.0000 C 0 0 0 0 0 0 -1.3500 -0.3100 0.0000 N 0 0 0 0 0 0 -1.9600 -1.0400 0.0000 C 0 0 0 0 0 0 -2.9000 -0.8700 0.0000 C 0 0 0 0 0 0 -3.5100 -1.6000 0.0000 C 0 0 0 0 0 0 -3.1900 -2.4900 0.0000 C 0 0 0 0 0 0 -2.2500 -2.6600 0.0000 C 0 0 0 0 0 0 -1.6400 -1.9300 0.0000 C 0 0 0 0 0 0 -3.8000 -3.2200 0.0000 Br 0 0 0 0 0 0 -0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 0.4100 -0.9500 0.0000 C 0 0 0 0 0 0 0.4100 -1.9000 0.0000 C 0 0 0 0 0 0 1.2400 -2.3800 0.0000 N 0 0 0 0 0 0 1.2400 -3.3300 0.0000 C 0 0 0 0 0 0 2.0600 -3.8100 0.0000 C 0 0 0 0 0 0 2.8900 -2.3800 0.0000 C 0 0 0 0 0 0 2.0600 -1.9000 0.0000 C 0 0 0 0 0 0 2.0600 -0.9500 0.0000 O 0 0 0 0 0 0 0.4100 -3.8100 0.0000 O 0 0 0 0 0 0 1.2400 -0.4800 0.0000 O 0 0 0 0 0 0 -1.0600 1.3100 0.0000 C 0 0 0 0 0 0 -1.3900 2.2100 0.0000 C 0 0 0 0 0 0 -2.3300 2.3700 0.0000 C 0 0 0 0 0 0 -2.9400 1.6400 0.0000 C 0 0 0 0 0 0 -2.6500 3.2700 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 11 12 1 0 12 13 1 0 12 21 1 0 13 14 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 20 2 0 16 17 1 0 17 18 1 0 18 19 2 0 22 23 2 0 23 24 1 0 24 25 2 0 24 26 1 0 M END > (7121) R349070 > (7121) C19H16Br2N2O3 > (7121) 480.155731201172 > (7121) > (7121) 90 > (7121) A > (7121) 2 > (7121) MyriaScreenII > (7121) http://myriascreen.com/ > (7121) c12c(n(c3c2cc(cc3)Br)CC(CN2C(CCC2=O)=O)O)ccc(c1)Br > (7121) 1-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]azolidine-2,5-dione > (7121) 5 > (7121) 4 > (7121) 3 > (7121) -5.25332164764404 > (7121) 4.89008378982544 > (7121) 3 > (7121) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -2.5300 -0.7300 0.0000 N 0 0 0 0 0 0 -2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 -2.1900 0.0000 N 0 0 0 0 0 0 -0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 N 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -2.1900 0.0000 N 0 0 0 0 0 0 1.6800 -2.1900 0.0000 C 0 0 0 0 0 0 1.6800 -3.1600 0.0000 C 0 0 0 0 0 0 2.5300 -3.6500 0.0000 C 0 0 0 0 0 0 3.3700 -3.1600 0.0000 C 0 0 0 0 0 0 3.3700 -2.1900 0.0000 C 0 0 0 0 0 0 2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 0.7300 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 C 0 0 0 0 0 0 0.8400 2.1900 0.0000 C 0 0 0 0 0 0 0.0000 2.6700 0.0000 C 0 0 0 0 0 0 -0.8400 2.1900 0.0000 C 0 0 0 0 0 0 -0.8400 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 3.6500 0.0000 Br 0 0 0 0 0 0 -3.3700 -2.1900 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 23 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 16 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (7122) R349798 > (7122) C17H14BrN5 > (7122) 368.235870361328 > (7122) > (7122) 90 > (7122) B > (7122) 2 > (7122) MyriaScreenII > (7122) http://myriascreen.com/ > (7122) n1c(nc2n1C(C=C(N2)c1ccccc1)c1ccc(cc1)Br)N > (7122) 7-(4-bromophenyl)-5-phenyl-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidine-2-yl amine > (7122) 5 > (7122) 4 > (7122) 0 > (7122) -4.65067720413208 > (7122) 4.40085363388062 > (7122) 0 > (7122) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -1.6000 0.4600 0.0000 C 0 0 0 0 0 0 -1.6000 -0.4600 0.0000 C 0 0 0 0 0 0 -0.8000 -0.9200 0.0000 S 0 0 0 0 0 0 0.0000 -0.4600 0.0000 C 0 0 0 0 0 0 0.0000 0.4600 0.0000 N 0 0 0 0 0 0 0.8000 0.9200 0.0000 C 0 0 0 0 0 0 1.6000 0.4600 0.0000 N 0 0 0 0 0 0 1.6000 -0.4600 0.0000 C 0 0 0 0 0 0 2.4000 -0.9200 0.0000 C 0 0 0 0 0 0 3.2000 0.4600 0.0000 C 0 0 0 0 0 0 2.4000 0.9200 0.0000 C 0 0 0 0 0 0 0.8000 -0.9200 0.0000 O 0 0 0 0 0 0 -2.4000 -0.9200 0.0000 C 0 0 0 0 0 0 -3.2000 -0.4600 0.0000 C 0 0 0 0 0 0 -3.2000 0.4600 0.0000 C 0 0 0 0 0 0 -2.4000 0.9200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 10 11 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (7123) R352098 > (7123) C12H14N2OS > (7123) 234.322036743164 > (7123) > (7123) 90 > (7123) C > (7123) 2 > (7123) MyriaScreenII > (7123) http://myriascreen.com/ > (7123) c12c(sc(n2CN2CCCC2)=O)cccc1 > (7123) 3-(pyrrolidinylmethyl)-3-hydrobenzothiazol-2-one > (7123) 3 > (7123) 4 > (7123) 1 > (7123) -3.92216944694519 > (7123) 2.80671548843384 > (7123) 1 > (7123) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.5200 0.0000 0.0000 C 0 0 0 0 0 0 -2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 -1.4500 0.0000 S 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8400 0.0000 0.0000 O 0 0 0 0 0 0 1.6800 0.4800 0.0000 S 0 0 0 0 0 0 1.6800 1.4500 0.0000 O 0 0 0 0 0 0 1.6800 -0.4800 0.0000 O 0 0 0 0 0 0 2.5200 0.0000 0.0000 C 0 0 0 0 0 0 2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 3.3600 -1.4500 0.0000 C 0 0 0 0 0 0 4.2000 -0.9700 0.0000 C 0 0 0 0 0 0 4.2000 0.0000 0.0000 C 0 0 0 0 0 0 3.3600 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -1.4500 0.0000 S 0 0 0 0 0 0 -3.3600 -1.4500 0.0000 C 0 0 0 0 0 0 -4.2000 -0.9700 0.0000 C 0 0 0 0 0 0 -4.2000 0.0000 0.0000 C 0 0 0 0 0 0 -3.3600 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 1 0 4 17 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (7124) R353299 > (7124) C14H11NO3S3 > (7124) 337.444274902344 > (7124) > (7124) 90 > (7124) D > (7124) 2 > (7124) MyriaScreenII > (7124) http://myriascreen.com/ > (7124) c12c(sc(n2COS(=O)(=O)c2ccccc2)=S)cccc1 > (7124) (2-thioxo-3-hydrobenzothiazol-3-yl)methyl benzenesulfonate > (7124) 4 > (7124) 4 > (7124) 3 > (7124) -4.4171667098999 > (7124) 3.17456364631653 > (7124) 3 > (7124) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.9400 1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 S 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 N 0 0 0 0 0 0 -0.4200 1.7000 0.0000 C 0 0 0 0 0 0 0.4200 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 1.7000 0.0000 S 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -0.2400 0.0000 S 0 0 0 0 0 0 2.1000 0.2400 0.0000 C 0 0 0 0 0 0 2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 3.7900 -1.7000 0.0000 C 0 0 0 0 0 0 4.6300 -1.2100 0.0000 C 0 0 0 0 0 0 4.6300 -0.2400 0.0000 C 0 0 0 0 0 0 3.7900 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 -3.7900 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6300 0.2400 0.0000 C 0 0 0 0 0 0 -4.6300 1.2100 0.0000 C 0 0 0 0 0 0 -3.7900 1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 19 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (7125) R356697 > (7125) C17H17N3S3 > (7125) 359.540191650391 > (7125) > (7125) 90 > (7125) E > (7125) 2 > (7125) MyriaScreenII > (7125) http://myriascreen.com/ > (7125) c12c(s\c(n2CCS)=N\C(SCc2ccccc2)=N)cccc1 > (7125) 2-{2-[2-imino-2-(phenylmethylthio)-1-azaethylidene]-3-hydrobenzothiazol-3-yl}e thane-1-thiol > (7125) 3 > (7125) 4 > (7125) 5 > (7125) -5.35061073303223 > (7125) 5.85055255889893 > (7125) 0 > (7125) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.5400 0.0000 C 0 0 0 0 0 0 -2.1800 0.1400 0.0000 C 0 0 0 0 0 0 -2.6100 -0.6200 0.0000 C 0 0 0 0 0 0 -1.6300 -0.3200 0.0000 C 0 0 0 0 0 0 -1.6300 1.3400 0.0000 C 0 0 0 0 0 0 -2.4600 1.8200 0.0000 C 0 0 0 0 0 0 -0.8000 1.8200 0.0000 C 0 0 0 0 0 0 -1.0200 -0.9000 0.0000 C 0 0 0 0 0 0 -0.1500 -0.3900 0.0000 N 0 0 0 0 0 0 -0.3800 0.5400 0.0000 C 0 0 0 0 0 0 0.2600 1.1900 0.0000 O 0 0 0 0 0 0 0.7700 -0.3900 0.0000 C 0 0 0 0 0 0 1.2300 -1.1900 0.0000 N 0 0 0 0 0 0 2.6100 -0.4000 0.0000 C 0 0 0 0 0 0 2.1500 0.4000 0.0000 C 0 0 0 0 0 0 1.2300 0.4000 0.0000 S 0 0 0 0 0 0 -1.0200 -1.8200 0.0000 O 0 0 0 0 0 0 -2.0900 -1.1100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 1 0 4 18 1 0 5 6 1 0 5 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (7126) R356867 > (7126) C13H16N2O2S > (7126) 264.348327636719 > (7126) > (7126) 90 > (7126) F > (7126) 2 > (7126) MyriaScreenII > (7126) http://myriascreen.com/ > (7126) C1C2C(C(C1)(C(N(C2=O)c1nccs1)=O)C)(C)C > (7126) 1,8,8-trimethyl-3-(1,3-thiazol-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione > (7126) 4 > (7126) 4 > (7126) 0 > (7126) -3.91584324836731 > (7126) 2.39835739135742 > (7126) 2 > (7126) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 S 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 N 0 0 0 0 0 0 1.6700 0.9600 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 O 0 0 0 0 0 0 3.3400 0.9600 0.0000 C 0 0 0 0 0 0 4.1700 0.4800 0.0000 C 0 0 0 0 0 0 1.6700 1.9300 0.0000 O 0 0 0 0 0 0 1.6700 -0.9700 0.0000 O 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 C 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 0.9600 0.0000 C 0 0 0 0 0 0 -3.3400 -0.9600 0.0000 N 0 0 0 0 0 0 -4.1700 -0.4800 0.0000 O 0 0 0 0 0 0 -3.3400 -1.9300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 1 0 4 11 2 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 16 18 2 0 M CHG 2 16 1 17 -1 M END > (7127) R361194 > (7127) C10H8N2O5S > (7127) 268.25 > (7127) > (7127) 90 > (7127) G > (7127) 2 > (7127) MyriaScreenII > (7127) http://myriascreen.com/ > (7127) c12c(sc(n2C(OCC)=O)=O)cc(cc1)[N+]([O-])=O > (7127) ethyl 6-nitro-2-oxo-3-hydrobenzothiazole-3-carboxylate > (7127) 7 > (7127) 4 > (7127) 2 > (7127) -3.3833281993866 > (7127) 1.1786824464798 > (7127) 5 > (7127) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 14 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 13 2 0 9 10 1 0 10 11 1 0 11 12 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (7128) R362565 > (7128) C14H16N2O3 > (7128) 260.292724609375 > (7128) > (7128) 90 > (7128) H > (7128) 2 > (7128) MyriaScreenII > (7128) http://myriascreen.com/ > (7128) c12c(n(c(c(c1O)C(NCCC)=O)=O)C)cccc2 > (7128) (4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))-N-propylcarboxamide > (7128) 5 > (7128) 4 > (7128) 4 > (7128) -3.89173340797424 > (7128) 2.73661112785339 > (7128) 3 > (7128) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 14 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 13 2 0 9 10 1 0 10 11 1 0 11 12 2 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (7129) R362573 > (7129) C14H14N2O3 > (7129) 258.276824951172 > (7129) > (7129) 90 > (7129) A > (7129) 3 > (7129) MyriaScreenII > (7129) http://myriascreen.com/ > (7129) c12c(n(c(c(c1O)C(NCC=C)=O)=O)C)cccc2 > (7129) (4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))-N-prop-2-enylcarboxamide > (7129) 5 > (7129) 4 > (7129) 4 > (7129) -3.81518125534058 > (7129) 2.51861882209778 > (7129) 3 > (7129) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.5200 0.4900 0.0000 C 0 0 0 0 0 0 -2.5200 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 N 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 1.9400 0.0000 O 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 N 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 2.5200 0.4900 0.0000 S 0 0 0 0 0 0 3.3600 0.9700 0.0000 C 0 0 0 0 0 0 3.3600 1.9400 0.0000 C 0 0 0 0 0 0 1.6800 1.9400 0.0000 N 0 0 0 0 0 0 4.2000 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 1.9400 0.0000 O 0 0 0 0 0 0 0.0000 -0.9700 0.0000 O 0 0 0 0 0 0 -1.6800 -1.9400 0.0000 C 0 0 0 0 0 0 -3.3600 -0.9700 0.0000 C 0 0 0 0 0 0 -4.2000 -0.4900 0.0000 C 0 0 0 0 0 0 -4.2000 0.4900 0.0000 C 0 0 0 0 0 0 -3.3600 0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 17 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (7130) R362719 > (7130) C15H13N3O3S > (7130) 315.352630615234 > (7130) > (7130) 90 > (7130) B > (7130) 3 > (7130) MyriaScreenII > (7130) http://myriascreen.com/ > (7130) c12c(n(c(c(c1O)C(Nc1sc(cn1)C)=O)=O)C)cccc2 > (7130) (4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))-N-(5-methyl(1,3-thiazol-2-yl))carb oxamide > (7130) 6 > (7130) 4 > (7130) 2 > (7130) -4.0130672454834 > (7130) 2.45457792282104 > (7130) 3 > (7130) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 N 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 16 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 3 0 20 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (7131) R362735 > (7131) C19H15N3O3 > (7131) 333.346527099609 > (7131) > (7131) 90 > (7131) C > (7131) 3 > (7131) MyriaScreenII > (7131) http://myriascreen.com/ > (7131) c12c(n(c(c(c1O)C(Nc1c(cccc1)C#N)=O)=O)CC)cccc2 > (7131) N-(2-cyanophenyl)(1-ethyl-4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide > (7131) 6 > (7131) 4 > (7131) 3 > (7131) -4.37337589263916 > (7131) 3.26703786849976 > (7131) 3 > (7131) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.1600 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.4900 0.0000 C 0 0 0 0 0 0 3.9000 -0.9900 0.0000 N 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 16 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 3 0 20 21 1 0 21 22 1 0 22 23 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (7132) R363065 > (7132) C21H19N3O3 > (7132) 361.400268554688 > (7132) > (7132) 90 > (7132) D > (7132) 3 > (7132) MyriaScreenII > (7132) http://myriascreen.com/ > (7132) c12c(n(c(c(c1O)C(Nc1c(cccc1)C#N)=O)=O)CCCC)cccc2 > (7132) (1-butyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-(2-cyanophenyl)carboxamide > (7132) 6 > (7132) 4 > (7132) 5 > (7132) -4.83531427383423 > (7132) 4.2611289024353 > (7132) 3 > (7132) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.5300 0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 -0.9700 0.0000 N 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 0.9700 0.0000 C 0 0 0 0 0 0 -1.6900 1.9500 0.0000 O 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 N 0 0 0 0 0 0 1.6900 0.9700 0.0000 C 0 0 0 0 0 0 2.5300 0.4900 0.0000 S 0 0 0 0 0 0 3.3700 0.9700 0.0000 C 0 0 0 0 0 0 3.3700 1.9500 0.0000 C 0 0 0 0 0 0 1.6900 1.9500 0.0000 N 0 0 0 0 0 0 4.2200 2.4300 0.0000 C 0 0 0 0 0 0 0.0000 1.9500 0.0000 O 0 0 0 0 0 0 0.0000 -0.9700 0.0000 O 0 0 0 0 0 0 -1.6900 -1.9500 0.0000 C 0 0 0 0 0 0 -0.8400 -2.4300 0.0000 C 0 0 0 0 0 0 0.0000 -1.9500 0.0000 C 0 0 0 0 0 0 0.8400 -2.4300 0.0000 C 0 0 0 0 0 0 -3.3700 -0.9700 0.0000 C 0 0 0 0 0 0 -4.2200 -0.4900 0.0000 C 0 0 0 0 0 0 -4.2200 0.4900 0.0000 C 0 0 0 0 0 0 -3.3700 0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 17 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 18 19 1 0 19 20 1 0 20 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (7133) R363154 > (7133) C18H19N3O3S > (7133) 357.433288574219 > (7133) > (7133) 90 > (7133) E > (7133) 3 > (7133) MyriaScreenII > (7133) http://myriascreen.com/ > (7133) c12c(n(c(c(c1O)C(Nc1scc(n1)C)=O)=O)CCCC)cccc2 > (7133) (1-butyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-(4-methyl(1,3-thiazol-2-yl))carbo xamide > (7133) 6 > (7133) 4 > (7133) 5 > (7133) -4.69228792190552 > (7133) 3.89827704429626 > (7133) 3 > (7133) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.5300 0.7300 0.0000 C 0 0 0 0 0 0 -2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 -0.7300 0.0000 N 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 -1.6900 1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 2.1900 0.0000 O 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 N 0 0 0 0 0 0 1.6900 1.2200 0.0000 C 0 0 0 0 0 0 2.5300 0.7300 0.0000 S 0 0 0 0 0 0 3.3800 1.2200 0.0000 C 0 0 0 0 0 0 3.3800 2.1900 0.0000 C 0 0 0 0 0 0 1.6900 2.1900 0.0000 N 0 0 0 0 0 0 4.2200 0.7300 0.0000 C 0 0 0 0 0 0 0.0000 2.1900 0.0000 O 0 0 0 0 0 0 0.0000 -0.7300 0.0000 O 0 0 0 0 0 0 -1.6900 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 1.6900 -1.7000 0.0000 C 0 0 0 0 0 0 -3.3800 -0.7300 0.0000 C 0 0 0 0 0 0 -4.2200 -0.2400 0.0000 C 0 0 0 0 0 0 -4.2200 0.7300 0.0000 C 0 0 0 0 0 0 -3.3800 1.2200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 17 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (7134) R363227 > (7134) C19H21N3O3S > (7134) 371.460174560547 > (7134) > (7134) 90 > (7134) F > (7134) 3 > (7134) MyriaScreenII > (7134) http://myriascreen.com/ > (7134) c12c(n(c(c(c1O)C(Nc1sc(cn1)C)=O)=O)CCCCC)cccc2 > (7134) (4-hydroxy-2-oxo-1-pentyl(3-hydroquinolyl))-N-(5-methyl(1,3-thiazol-2-yl))carb oxamide > (7134) 6 > (7134) 4 > (7134) 6 > (7134) -4.93667221069336 > (7134) 4.4424877166748 > (7134) 3 > (7134) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -2.1600 0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 N 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.2500 0.0000 O 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 N 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 3.9000 2.2500 0.0000 C 0 0 0 0 0 0 3.0300 2.7500 0.0000 C 0 0 0 0 0 0 2.1700 2.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2400 0.0000 C 0 0 0 0 0 0 3.9000 -0.7400 0.0000 N 0 0 0 0 0 0 0.4300 2.2500 0.0000 O 0 0 0 0 0 0 0.4300 -0.7500 0.0000 O 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 16 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 3 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (7135) R363243 > (7135) C22H21N3O3 > (7135) 375.427154541016 > (7135) > (7135) 90 > (7135) G > (7135) 3 > (7135) MyriaScreenII > (7135) http://myriascreen.com/ > (7135) c12c(n(c(c(c1O)C(Nc1c(cccc1)C#N)=O)=O)CCC(C)C)cccc2 > (7135) N-(2-cyanophenyl)[4-hydroxy-1-(3-methylbutyl)-2-oxo(3-hydroquinolyl)]carboxami de > (7135) 6 > (7135) 4 > (7135) 5 > (7135) -5.06631660461426 > (7135) 4.75820636749268 > (7135) 3 > (7135) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.4200 -1.4500 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4200 0.0000 C 0 0 0 0 0 0 0.4200 -2.9100 0.0000 O 0 0 0 0 0 0 1.2600 -2.4200 0.0000 C 0 0 0 0 0 0 1.2600 -1.4500 0.0000 C 0 0 0 0 0 0 0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 1.2600 0.4800 0.0000 C 0 0 0 0 0 0 1.2600 1.4500 0.0000 C 0 0 0 0 0 0 0.4200 1.9400 0.0000 C 0 0 0 0 0 0 -0.4200 1.4500 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 2.9100 0.0000 Cl 0 0 0 0 0 0 2.1000 1.9400 0.0000 Cl 0 0 0 0 0 0 2.1000 -0.9700 0.0000 C 0 0 0 0 0 0 2.9400 -1.4500 0.0000 N 0 0 0 0 0 0 2.1000 -2.9100 0.0000 N 0 0 0 0 0 0 -1.2600 -2.9100 0.0000 N 0 0 0 0 0 0 -2.1000 -2.4200 0.0000 N 0 0 0 0 0 0 -2.1000 -1.4500 0.0000 C 0 0 0 0 0 0 -2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 13 1 0 11 12 2 0 15 16 3 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (7136) R364274 > (7136) C14H10Cl2N4O > (7136) 321.165161132813 > (7136) > (7136) 90 > (7136) H > (7136) 3 > (7136) MyriaScreenII > (7136) http://myriascreen.com/ > (7136) c12c(OC(=C(C1c1cc(c(cc1)Cl)Cl)C#N)N)[nH]nc2C > (7136) 6-amino-4-(3,4-dichlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitril e > (7136) 5 > (7136) 4 > (7136) 1 > (7136) -3.95540690422058 > (7136) 3.00928616523743 > (7136) 1 > (7136) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -3.9000 2.0100 0.0000 C 0 0 0 0 0 0 -3.0400 2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 1.0100 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 S 0 0 0 0 0 0 -0.4300 1.0000 0.0000 N 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 N 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.0400 1.0000 0.0000 C 0 0 0 0 0 0 3.0400 2.0000 0.0000 O 0 0 0 0 0 0 3.9000 0.5000 0.0000 O 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 O 0 0 0 0 0 0 -1.3000 1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 22 2 0 7 23 2 0 8 9 2 0 9 10 1 0 9 16 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 2 0 12 14 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (7137) R364495 > (7137) C16H16N2O4S > (7137) 332.380126953125 > (7137) > (7137) 90 > (7137) A > (7137) 4 > (7137) MyriaScreenII > (7137) http://myriascreen.com/ > (7137) c1ccc(cc1)S(/N=C( C(C(=O)O)C)c1ccccc1)(=O)=O > (7137) 2-{[(1E)-1-phenyl-2-(phenylsulfonyl)-2-azavinyl]amino}propanoic acid > (7137) 6 > (7137) 4 > (7137) 3 > (7137) -4.50073909759521 > (7137) 4.23517417907715 > (7137) 4 > (7137) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.5000 0.0000 S 0 0 0 0 0 0 0.0100 1.0000 0.0000 N 0 0 0 0 0 0 0.8800 0.5000 0.0000 C 0 0 0 0 0 0 1.7400 0.9900 0.0000 O 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4700 0.9900 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 C 0 0 0 0 0 0 0.8800 -0.5000 0.0000 C 0 0 0 0 0 0 0.0100 -1.0000 0.0000 C 0 0 0 0 0 0 0.0100 -2.0000 0.0000 C 0 0 0 0 0 0 0.8800 -2.5000 0.0000 C 0 0 0 0 0 0 1.7400 -2.0000 0.0000 C 0 0 0 0 0 0 1.7400 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5100 0.0000 O 0 0 0 0 0 0 -0.8700 1.5000 0.0000 O 0 0 0 0 0 0 -1.7400 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 2.5000 0.0000 C 0 0 0 0 0 0 -3.4700 2.0000 0.0000 C 0 0 0 0 0 0 -3.4700 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 2.4900 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 15 2 0 1 16 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (7138) R364606 > (7138) C16H16BrNO3S > (7138) 382.277984619141 > (7138) > (7138) 90 > (7138) B > (7138) 4 > (7138) MyriaScreenII > (7138) http://myriascreen.com/ > (7138) S(/N=C(\OCCC)c1ccccc1)(=O)(=O)c1ccc(cc1)Br > (7138) 1-[((1E)-2-phenyl-2-propoxy-1-azavinyl)sulfonyl]-4-bromobenzene > (7138) 4 > (7138) 4 > (7138) 3 > (7138) -5.2603120803833 > (7138) 5.86142778396606 > (7138) 3 > (7138) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 O 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 2.5000 0.0000 N 0 0 0 0 0 0 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.5000 0.0000 N 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 13 20 1 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 3 0 M END > (7139) R364835 > (7139) C19H13N3O > (7139) 299.331848144531 > (7139) > (7139) 90 > (7139) C > (7139) 4 > (7139) MyriaScreenII > (7139) http://myriascreen.com/ > (7139) C1(=C(Oc2c(C1c1ccncc1)c1c(cc2)cccc1)N)C#N > (7139) 3-amino-1-(4-pyridyl)-1H-benzo[f]chromene-2-carbonitrile > (7139) 4 > (7139) 4 > (7139) 0 > (7139) -4.22840261459351 > (7139) 2.84178519248962 > (7139) 1 > (7139) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.5100 -0.9700 0.0000 C 0 0 0 0 0 0 -2.5100 -1.9400 0.0000 C 0 0 0 0 0 0 -1.6800 -2.4200 0.0000 C 0 0 0 0 0 0 -0.8400 -1.9400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 0.4800 0.0000 O 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 0.8400 -1.9400 0.0000 C 0 0 0 0 0 0 0.0000 -2.4200 0.0000 O 0 0 0 0 0 0 1.6800 -2.4200 0.0000 N 0 0 0 0 0 0 1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 2.5100 -0.9700 0.0000 N 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 O 0 0 0 0 0 0 0.8400 1.9400 0.0000 C 0 0 0 0 0 0 0.0000 2.4200 0.0000 C 0 0 0 0 0 0 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 2.4200 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 13 1 0 10 11 1 0 10 12 1 0 13 14 3 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 M END > (7140) R364894 > (7140) C14H11BrN2O3 > (7140) 335.157012939453 > (7140) > (7140) 90 > (7140) D > (7140) 4 > (7140) MyriaScreenII > (7140) http://myriascreen.com/ > (7140) C1CCC2=C(C1=O)C(C(=C(O2)N)C#N)c1oc(cc1)Br > (7140) 2-amino-4-(5-bromo(2-furyl))-5-oxo-4H-6,7,8-trihydrochromene-3-carbonitrile > (7140) 5 > (7140) 4 > (7140) 1 > (7140) -3.72365689277649 > (7140) 2.04775476455688 > (7140) 3 > (7140) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -4.3300 -0.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4700 -2.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7400 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7400 -2.2500 0.0000 C 0 0 0 0 0 0 -1.7400 0.7500 0.0000 N 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.7500 0.0000 N 0 0 0 0 0 0 0.8600 1.2500 0.0000 O 0 0 0 0 0 0 1.7300 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.7500 0.0000 C 0 0 0 0 0 0 4.3300 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 2.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 19 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (7141) R365289 > (7141) C15H18N2O2 > (7141) 258.320190429688 > (7141) > (7141) 90 > (7141) E > (7141) 4 > (7141) MyriaScreenII > (7141) http://myriascreen.com/ > (7141) c1ccc2c(c1)c(ccc2)NC(NOCCCC)=O > (7141) (butoxyamino)-N-naphthylcarboxamide > (7141) 4 > (7141) 4 > (7141) 4 > (7141) -4.39030456542969 > (7141) 4.21773386001587 > (7141) 2 > (7141) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 -1.7400 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7400 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 N 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.8600 0.7500 0.0000 N 0 0 0 0 0 0 1.7300 1.2500 0.0000 O 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 2.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 18 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 M END > (7142) R365300 > (7142) C14H16N2O2 > (7142) 244.293319702148 > (7142) > (7142) 90 > (7142) F > (7142) 4 > (7142) MyriaScreenII > (7142) http://myriascreen.com/ > (7142) c1ccc2c(c1)c(ccc2)NC(NOC(C)C)=O > (7142) [(methylethoxy)amino]-N-naphthylcarboxamide > (7142) 4 > (7142) 4 > (7142) 2 > (7142) -4.15947008132935 > (7142) 3.72082424163818 > (7142) 2 > (7142) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0400 -2.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0400 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4400 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4400 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 N 0 0 0 0 0 0 -0.4400 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 N 0 0 0 0 0 0 1.3000 1.2500 0.0000 O 0 0 0 0 0 0 2.1600 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 -0.4400 2.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 18 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 M END > (7143) R365319 > (7143) C14H14N2O2 > (7143) 242.277435302734 > (7143) > (7143) 90 > (7143) G > (7143) 4 > (7143) MyriaScreenII > (7143) http://myriascreen.com/ > (7143) c1ccc2c(c1)c(ccc2)NC(NOCC=C)=O > (7143) N-naphthyl(prop-2-enyloxyamino)carboxamide > (7143) 4 > (7143) 4 > (7143) 3 > (7143) -4.07131433486938 > (7143) 3.46282887458801 > (7143) 2 > (7143) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.6000 -0.2500 0.0000 O 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 O 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 O 0 0 0 0 0 0 1.7300 -1.7500 0.0000 N 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 O 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 O 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 2.7500 0.0000 C 0 0 0 0 0 0 0.0000 3.2500 0.0000 C 0 0 0 0 0 0 -0.8700 2.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 2.2500 0.0000 Cl 0 0 0 0 0 0 -1.7300 -2.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -3.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -2.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 2 0 2 27 1 0 3 4 1 0 3 24 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 0 9 10 2 0 9 13 1 0 10 11 1 0 10 12 1 0 13 14 1 0 13 16 2 0 14 15 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 23 1 0 19 20 2 0 20 21 1 0 21 22 2 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (7144) R365599 > (7144) C20H14ClNO5 > (7144) 383.78759765625 > (7144) > (7144) 90 > (7144) H > (7144) 4 > (7144) MyriaScreenII > (7144) http://myriascreen.com/ > (7144) o1c2c(c3c(c1=O)C(C(=C(O3)N)C(OC)=O)c1c(cccc1)Cl)cccc2 > (7144) methyl 2-amino-4-(2-chlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate > (7144) 6 > (7144) 4 > (7144) 3 > (7144) -4.79787302017212 > (7144) 4.22316741943359 > (7144) 5 > (7144) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.3700 0.4900 0.0000 C 0 0 0 0 0 0 -3.3700 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 -0.9700 0.0000 N 0 0 0 0 0 0 -1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.9700 0.0000 N 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 1.6900 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 2.5300 -0.9700 0.0000 N 0 0 0 0 0 0 3.3700 -0.4900 0.0000 C 0 0 0 0 0 0 4.2200 -0.9700 0.0000 C 0 0 0 0 0 0 5.0600 -0.4900 0.0000 C 0 0 0 0 0 0 5.0600 0.4900 0.0000 C 0 0 0 0 0 0 4.2200 0.9700 0.0000 C 0 0 0 0 0 0 3.3700 0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 O 0 0 0 0 0 0 -4.2200 -0.9700 0.0000 C 0 0 0 0 0 0 -5.0600 -0.4900 0.0000 C 0 0 0 0 0 0 -5.0600 0.4900 0.0000 C 0 0 0 0 0 0 -4.2200 0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 20 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (7145) R365998 > (7145) C20H15N3O > (7145) 313.358734130859 > (7145) > (7145) 90 > (7145) A > (7145) 5 > (7145) MyriaScreenII > (7145) http://myriascreen.com/ > (7145) c1/2c(NC(C2=N\c2ccc(cc2)Nc2ccccc2)=O)cccc1 > (7145) 3-{[4-(phenylamino)phenyl]azamethylene}-1H-benzo[d]azolin-2-one > (7145) 4 > (7145) 4 > (7145) 0 > (7145) -4.57070398330688 > (7145) 3.92767310142517 > (7145) 1 > (7145) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.5300 0.4800 0.0000 C 0 0 0 0 0 0 -2.5300 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 0.9700 0.0000 C 0 0 0 0 0 0 0.8500 0.4800 0.0000 C 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -1.9500 0.0000 N 0 0 0 0 0 0 0.8400 -2.4300 0.0000 O 0 0 0 0 0 0 1.6900 -0.9700 0.0000 C 0 0 0 0 0 0 2.5300 -0.4800 0.0000 C 0 0 0 0 0 0 2.5300 0.4900 0.0000 C 0 0 0 0 0 0 1.6900 0.9700 0.0000 C 0 0 0 0 0 0 1.6900 1.9500 0.0000 C 0 0 0 0 0 0 0.8500 2.4300 0.0000 O 0 0 0 0 0 0 2.5300 2.4300 0.0000 O 0 0 0 0 0 0 3.3700 -0.9700 0.0000 N 0 0 0 0 0 0 4.2100 -0.4800 0.0000 O 0 0 0 0 0 0 3.3700 -1.9400 0.0000 O 0 0 0 0 0 0 -3.3700 -0.9700 0.0000 N 0 0 0 0 0 0 -4.2100 -0.4900 0.0000 O 0 0 0 0 0 0 -3.3700 -1.9400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 15 1 0 8 9 1 0 8 12 1 0 9 10 2 0 10 11 1 0 12 13 2 0 13 14 1 0 13 19 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 19 20 1 0 19 21 2 0 22 23 1 0 22 24 2 0 M CHG 4 19 1 20 -1 22 1 23 -1 M END > (7146) R366242 > (7146) C14H7N3O7 > (7146) 329.2255859375 > (7146) > (7146) 90 > (7146) B > (7146) 5 > (7146) MyriaScreenII > (7146) http://myriascreen.com/ > (7146) c1c(cc/2c(c1)c1c(C2=N\O)cc(cc1C(=O)O)[N+]([O-])=O)[N+]([O-])=O > (7146) 9-(hydroxyimino)-2,7-dinitrofluorene-4-carboxylic acid > (7146) 10 > (7146) 4 > (7146) 3 > (7146) -3.79874992370605 > (7146) 2.77903199195862 > (7146) 7 > (7146) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.6600 0.9600 0.0000 C 0 0 0 0 0 0 -1.6500 0.0000 0.0000 C 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 S 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.9600 0.0000 N 0 0 0 0 0 0 0.8300 -0.4800 0.0000 S 0 0 0 0 0 0 1.6600 0.0000 0.0000 C 0 0 0 0 0 0 2.4800 -0.4800 0.0000 C 0 0 0 0 0 0 3.3100 0.0000 0.0000 C 0 0 0 0 0 0 0.8300 -1.4300 0.0000 O 0 0 0 0 0 0 0.8300 0.4800 0.0000 O 0 0 0 0 0 0 -2.4800 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3100 0.0000 0.0000 C 0 0 0 0 0 0 -3.3100 0.9600 0.0000 C 0 0 0 0 0 0 -2.4800 1.4300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 10 2 0 6 11 2 0 7 8 1 0 8 9 2 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (7147) R367605 > (7147) C10H9NO2S2 > (7147) 239.319000244141 > (7147) > (7147) 90 > (7147) C > (7147) 5 > (7147) MyriaScreenII > (7147) http://myriascreen.com/ > (7147) c12c(sc(n2)S(CC=C)(=O)=O)cccc1 > (7147) 2-(prop-2-enylsulfonyl)benzothiazole > (7147) 3 > (7147) 4 > (7147) 3 > (7147) -3.69815278053284 > (7147) 2.12284302711487 > (7147) 2 > (7147) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 N 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 N 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 F 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 F 0 0 0 0 0 0 1.3000 -0.7500 0.0000 F 0 0 0 0 0 0 2.1700 1.7500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 10 2 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 8 15 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 M END > (7148) R368334 > (7148) C9H10F3N3 > (7148) 217.193832397461 > (7148) > (7148) 90 > (7148) D > (7148) 5 > (7148) MyriaScreenII > (7148) http://myriascreen.com/ > (7148) C1CCc2c(C1)nc(nc2C(F)(F)F)N > (7148) 4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-2-ylamine > (7148) 3 > (7148) 4 > (7148) 0 > (7148) -3.14880609512329 > (7148) 1.48754751682281 > (7148) 0 > (7148) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 34 0 0 0 0 0 0 0 0999 V2000 -0.9300 4.6300 0.0000 N 0 0 0 0 0 0 -0.0900 5.1200 0.0000 C 0 0 0 0 0 0 0.7600 4.6300 0.0000 N 0 0 0 0 0 0 -0.0900 3.1600 0.0000 N 0 0 0 0 0 0 -0.9300 3.6500 0.0000 C 0 0 0 0 0 0 -1.7800 3.1700 0.0000 C 0 0 0 0 0 0 -0.0900 2.1800 0.0000 C 0 0 0 0 0 0 0.7600 1.6900 0.0000 C 0 0 0 0 0 0 0.7600 0.7100 0.0000 O 0 0 0 0 0 0 1.6100 2.1800 0.0000 C 0 0 0 0 0 0 2.4600 1.6900 0.0000 C 0 0 0 0 0 0 3.3000 2.1800 0.0000 C 0 0 0 0 0 0 3.3000 3.1600 0.0000 C 0 0 0 0 0 0 2.4600 3.6500 0.0000 C 0 0 0 0 0 0 1.6100 3.1600 0.0000 C 0 0 0 0 0 0 4.1500 3.6500 0.0000 C 0 0 0 0 0 0 -0.0900 6.1000 0.0000 C 0 0 0 0 0 0 -1.7800 5.1200 0.0000 N 0 0 0 0 0 0 -3.5200 4.9500 0.0000 C 0 0 0 0 0 0 -4.3600 5.4400 0.0000 C 0 0 0 0 0 0 -5.2100 4.9500 0.0000 C 0 0 0 0 0 0 -5.2100 3.9700 0.0000 C 0 0 0 0 0 0 -4.3700 3.4800 0.0000 C 0 0 0 0 0 0 -3.5200 3.9700 0.0000 C 0 0 0 0 0 0 -4.3700 2.5000 0.0000 C 0 0 0 0 0 0 -5.2200 2.0100 0.0000 C 0 0 0 0 0 0 -6.0700 2.5100 0.0000 C 0 0 0 0 0 0 -6.0600 3.4900 0.0000 C 0 0 0 0 0 0 -5.2200 1.0400 0.0000 S 0 0 0 0 0 0 -6.0700 0.5500 0.0000 O 0 0 0 0 0 0 -4.3800 0.5400 0.0000 O 0 0 0 0 0 0 -6.0700 1.5300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 2 0 2 17 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 28 1 0 23 24 2 0 23 25 1 0 25 26 2 0 26 27 1 0 26 29 1 0 27 28 2 0 29 30 1 0 29 31 2 0 29 32 2 0 M CHG 2 4 1 30 -1 M END > (7149) R368458 > (7149) C23H24N4O4S > (7149) 452.534118652344 > (7149) > (7149) 90 > (7149) E > (7149) 5 > (7149) MyriaScreenII > (7149) http://myriascreen.com/ > (7149) n1(c(n[n+](c1C)CC(=O)c1ccc(cc1)C)C)N.c1ccc2c(c1)cc(cc2)S([O-])(=O)=O > (7149) 2-(4-amino-3,5-dimethyl(1,2,4-triazolyl))-1-(4-methylphenyl)ethan-1-one, napht halene-2-sulfonic acid > (7149) 8 > (7149) 4 > (7149) 2 > (7149) -5.11494827270508 > (7149) 5.4148850440979 > (7149) 4 > (7149) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -2.4700 0.0000 0.0000 C 0 0 0 0 0 0 -2.4700 -0.9500 0.0000 C 0 0 0 0 0 0 -1.6500 -1.4300 0.0000 C 0 0 0 0 0 0 -0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 0.0000 0.0000 C 0 0 0 0 0 0 -1.6500 0.4800 0.0000 C 0 0 0 0 0 0 0.8200 0.0000 0.0000 C 0 0 0 0 0 0 0.8200 -0.9500 0.0000 N 0 0 0 0 0 0 0.0000 -1.4300 0.0000 N 0 0 0 0 0 0 1.6500 0.4800 0.0000 C 0 0 0 0 0 0 2.4700 0.0000 0.0000 F 0 0 0 0 0 0 1.6500 1.4300 0.0000 F 0 0 0 0 0 0 1.6500 -0.4800 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 10 12 1 0 10 13 1 0 M END > (7150) R368814 > (7150) C8H9F3N2 > (7150) 190.168151855469 > (7150) > (7150) 90 > (7150) F > (7150) 5 > (7150) MyriaScreenII > (7150) http://myriascreen.com/ > (7150) C1CCc2c(C1)c(n[nH]2)C(F)(F)F > (7150) 3-(trifluoromethyl)-1H-4,5,6,7-tetrahydroindazole > (7150) 2 > (7150) 4 > (7150) 0 > (7150) -3.27854585647583 > (7150) 2.62327003479004 > (7150) 0 > (7150) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 -1.9300 0.0000 C 0 0 0 0 0 0 0.4200 -2.4200 0.0000 O 0 0 0 0 0 0 1.2600 -1.9300 0.0000 C 0 0 0 0 0 0 1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 1.2600 1.9300 0.0000 C 0 0 0 0 0 0 0.4200 2.4200 0.0000 C 0 0 0 0 0 0 -0.4200 1.9300 0.0000 C 0 0 0 0 0 0 -0.4200 0.9700 0.0000 C 0 0 0 0 0 0 2.0900 -0.4800 0.0000 C 0 0 0 0 0 0 2.9300 -0.9700 0.0000 N 0 0 0 0 0 0 2.0900 -2.4200 0.0000 N 0 0 0 0 0 0 -1.2600 -2.4200 0.0000 N 0 0 0 0 0 0 -2.0900 -1.9300 0.0000 N 0 0 0 0 0 0 -2.0900 -0.9700 0.0000 C 0 0 0 0 0 0 -2.9300 -0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 3 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (7151) R369373 > (7151) C14H12N4O > (7151) 252.275634765625 > (7151) > (7151) 90 > (7151) G > (7151) 5 > (7151) MyriaScreenII > (7151) http://myriascreen.com/ > (7151) c12c(OC(=C(C1c1ccccc1)C#N)N)[nH]nc2C > (7151) 6-amino-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile > (7151) 5 > (7151) 4 > (7151) 0 > (7151) -3.4369204044342 > (7151) 1.80023169517517 > (7151) 1 > (7151) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1000 1.9400 0.0000 C 0 0 0 0 0 0 -2.1000 0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 0.4900 0.0000 N 0 0 0 0 0 0 -0.4200 0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 1.9400 0.0000 N 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 2.1000 0.4900 0.0000 C 0 0 0 0 0 0 2.9400 0.9700 0.0000 C 0 0 0 0 0 0 3.7900 0.4900 0.0000 C 0 0 0 0 0 0 3.7900 -0.4900 0.0000 C 0 0 0 0 0 0 2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 2.1000 -0.4900 0.0000 C 0 0 0 0 0 0 2.9400 -1.9400 0.0000 O 0 0 0 0 0 0 3.7900 -2.4300 0.0000 C 0 0 0 0 0 0 2.9400 1.9400 0.0000 O 0 0 0 0 0 0 2.1000 2.4300 0.0000 C 0 0 0 0 0 0 0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 -2.9400 0.4900 0.0000 C 0 0 0 0 0 0 -3.7900 0.9700 0.0000 C 0 0 0 0 0 0 -3.7900 1.9400 0.0000 C 0 0 0 0 0 0 -2.9400 2.4300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 18 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 16 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 16 17 1 0 18 19 3 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (7152) R369411 > (7152) C18H15N3O2 > (7152) 305.336120605469 > (7152) > (7152) 90 > (7152) H > (7152) 5 > (7152) MyriaScreenII > (7152) http://myriascreen.com/ > (7152) c12c([nH]c(n2)/C(=C\c2c(ccc(c2)OC)OC)C#N)cccc1 > (7152) (2E)-2-benzimidazol-2-yl-3-(2,5-dimethoxyphenyl)prop-2-enenitrile > (7152) 5 > (7152) 4 > (7152) 3 > (7152) -4.57241106033325 > (7152) 3.99421739578247 > (7152) 2 > (7152) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8100 -0.9400 0.0000 N 0 0 0 0 0 0 -1.6200 -0.4700 0.0000 N 0 0 0 0 0 0 -1.6200 0.4700 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 C 0 0 0 0 0 0 -0.0100 -0.4700 0.0000 C 0 0 0 0 0 0 0.8100 -0.9400 0.0000 C 0 0 0 0 0 0 0.8100 0.9400 0.0000 N 0 0 0 0 0 0 0.8100 1.8800 0.0000 C 0 0 0 0 0 0 0.0000 2.3500 0.0000 O 0 0 0 0 0 0 1.6200 2.3500 0.0000 C 0 0 0 0 0 0 -2.4400 0.9400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 11 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > (7153) R369578 > (7153) C7H11N3O > (7153) 153.183959960938 > (7153) > (7153) 90 > (7153) A > (7153) 6 > (7153) MyriaScreenII > (7153) http://myriascreen.com/ > (7153) [nH]1nc(c(c1C)NC(=O)C)C > (7153) N-(3,5-dimethylpyrazol-4-yl)acetamide > (7153) 4 > (7153) 4 > (7153) 0 > (7153) -2.52972054481506 > (7153) 0.30261355638504 > (7153) 1 > (7153) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 N 0 0 0 0 0 0 -0.4300 0.5000 0.0000 S 0 0 0 0 0 0 -0.4300 1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 O 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 16 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 15 1 0 9 10 2 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 M END > (7154) R372374 > (7154) C13H21NO2S > (7154) 255.381286621094 > (7154) > (7154) 90 > (7154) B > (7154) 6 > (7154) MyriaScreenII > (7154) http://myriascreen.com/ > (7154) CC(NS(=O)(=O)c1c(cc(cc1C)C)C)(C)C > (7154) (tert-butyl)[(2,4,6-trimethylphenyl)sulfonyl]amine > (7154) 3 > (7154) 4 > (7154) 0 > (7154) -4.44365549087524 > (7154) 4.3723292350769 > (7154) 2 > (7154) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 -1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 -2.1900 0.0000 N 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 2.1900 0.0000 C 0 0 0 0 0 0 -0.8400 2.6700 0.0000 C 0 0 0 0 0 0 -1.6800 2.1900 0.0000 C 0 0 0 0 0 0 -1.6800 1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 3.6500 0.0000 Cl 0 0 0 0 0 0 0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 0.8400 -3.1600 0.0000 C 0 0 0 0 0 0 1.6800 -3.6500 0.0000 C 0 0 0 0 0 0 2.5300 -3.1600 0.0000 C 0 0 0 0 0 0 2.5300 -2.1900 0.0000 C 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 3.3700 -3.6500 0.0000 Br 0 0 0 0 0 0 -2.5300 -2.1900 0.0000 N 0 0 0 0 0 0 -3.3700 -1.7000 0.0000 C 0 0 0 0 0 0 -3.3700 -0.7300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 1 0 2 21 2 0 3 4 1 0 4 5 2 0 4 14 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 21 22 1 0 22 23 2 0 M END > (7155) R372633 > (7155) C17H12BrClN4 > (7155) 387.665954589844 > (7155) > (7155) 90 > (7155) C > (7155) 6 > (7155) MyriaScreenII > (7155) http://myriascreen.com/ > (7155) n12c(NC(=CC1c1ccc(cc1)Cl)c1ccc(cc1)Br)ncn2 > (7155) 5-(4-bromophenyl)-7-(4-chlorophenyl)-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrim idine > (7155) 4 > (7155) 4 > (7155) 0 > (7155) -5.00173139572144 > (7155) 5.14767646789551 > (7155) 0 > (7155) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 N 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 O 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 N 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -2.7500 0.0000 C 0 0 0 0 0 0 2.6000 -3.2500 0.0000 C 0 0 0 0 0 0 3.4600 -2.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 4.3300 1.7500 0.0000 C 0 0 0 0 0 0 4.3300 2.7500 0.0000 C 0 0 0 0 0 0 3.4600 3.2500 0.0000 C 0 0 0 0 0 0 2.6000 2.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 O 0 0 0 0 0 0 0.0000 -1.7500 0.0000 O 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 30 1 0 2 3 1 0 2 27 1 0 3 4 1 0 4 5 1 0 4 26 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 25 2 0 10 11 1 0 10 18 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (7156) R372897 > (7156) C25H22N2O3 > (7156) 398.461364746094 > (7156) > (7156) 90 > (7156) D > (7156) 6 > (7156) MyriaScreenII > (7156) http://myriascreen.com/ > (7156) c12c([nH]c(c(c1O)CC(N(Cc1ccccc1)Cc1ccccc1)=O)=O)cccc2 > (7156) 2-(4-hydroxy-2-oxo(3-hydroquinolyl))-N,N-bisbenzylacetamide > (7156) 5 > (7156) 4 > (7156) 5 > (7156) -5.23975658416748 > (7156) 4.7577805519104 > (7156) 3 > (7156) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 28 0 0 0 0 0 0 0 0999 V2000 -4.4300 0.7400 0.0000 C 0 0 0 0 0 0 -4.4300 1.7200 0.0000 C 0 0 0 0 0 0 -3.5800 2.2100 0.0000 C 0 0 0 0 0 0 -2.7300 1.7200 0.0000 C 0 0 0 0 0 0 -2.7300 0.7400 0.0000 C 0 0 0 0 0 0 -3.2200 -0.1100 0.0000 C 0 0 0 0 0 0 -3.9700 0.1400 0.0000 C 0 0 0 0 0 0 -4.9200 -0.1100 0.0000 C 0 0 0 0 0 0 -3.9700 1.1200 0.0000 C 0 0 0 0 0 0 -3.4800 0.4800 0.0000 C 0 0 0 0 0 0 -1.8800 0.2500 0.0000 C 0 0 0 0 0 0 -1.8800 -0.7400 0.0000 C 0 0 0 0 0 0 -1.0300 -1.2300 0.0000 S 0 0 0 0 0 0 -0.1800 -0.7400 0.0000 C 0 0 0 0 0 0 -0.1800 0.2500 0.0000 N 0 0 0 0 0 0 0.6700 -1.2300 0.0000 N 0 0 0 0 0 0 1.5200 -0.7400 0.0000 C 0 0 0 0 0 0 1.5200 0.2500 0.0000 C 0 0 0 0 0 0 2.3700 0.7400 0.0000 N 0 0 0 0 0 0 2.3700 1.7200 0.0000 C 0 0 0 0 0 0 1.5200 2.2100 0.0000 C 0 0 0 0 0 0 2.3600 2.7000 0.0000 C 0 0 0 0 0 0 0.6700 0.7400 0.0000 O 0 0 0 0 0 0 2.3700 -1.2300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 5 10 1 0 5 11 1 0 6 7 1 0 7 8 1 0 7 9 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 17 24 2 0 18 19 1 0 18 23 2 0 19 20 1 0 20 21 1 0 20 22 1 0 21 22 1 0 M END > (7157) R373001 > (7157) C18H23N3O2S > (7157) 345.465637207031 > (7157) > (7157) 90 > (7157) E > (7157) 6 > (7157) MyriaScreenII > (7157) http://myriascreen.com/ > (7157) C12CC3CC(CC(C1)C3)(C2)c1csc(n1)NC(C(NC1CC1)=O)=O > (7157) N-(4-adamantanyl(1,3-thiazol-2-yl))-N'-cyclopropylethane-1,2-diamide > (7157) 5 > (7157) 4 > (7157) 2 > (7157) -4.68496131896973 > (7157) 4.34836530685425 > (7157) 2 > (7157) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 4.6400 -1.9500 0.0000 O 0 0 0 0 0 0 4.6400 -0.9700 0.0000 C 0 0 0 0 0 0 3.8000 -0.4900 0.0000 C 0 0 0 0 0 0 2.9500 -0.9700 0.0000 N 0 0 0 0 0 0 2.9500 -1.9500 0.0000 C 0 0 0 0 0 0 3.8000 -2.4400 0.0000 C 0 0 0 0 0 0 2.1100 -0.4900 0.0000 C 0 0 0 0 0 0 2.1100 0.4900 0.0000 C 0 0 0 0 0 0 1.2700 0.9700 0.0000 C 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 1.2700 -0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 0.9700 0.0000 N 0 0 0 0 0 0 -0.4200 1.9500 0.0000 C 0 0 0 0 0 0 -2.1100 1.9500 0.0000 C 0 0 0 0 0 0 -2.1100 0.9700 0.0000 C 0 0 0 0 0 0 -1.2700 0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 -0.4900 0.0000 O 0 0 0 0 0 0 -2.9500 0.4900 0.0000 C 0 0 0 0 0 0 -3.8000 0.9700 0.0000 C 0 0 0 0 0 0 -3.8000 1.9500 0.0000 C 0 0 0 0 0 0 -2.9500 2.4400 0.0000 C 0 0 0 0 0 0 -4.6400 2.4400 0.0000 C 0 0 0 0 0 0 -4.6400 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 2.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 13 17 1 0 14 15 1 0 14 25 2 0 15 16 1 0 15 22 1 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 20 21 2 0 20 24 1 0 21 22 1 0 21 23 1 0 M END > (7158) R373435 > (7158) C20H24N2O3 > (7158) 340.422241210938 > (7158) > (7158) 90 > (7158) F > (7158) 6 > (7158) MyriaScreenII > (7158) http://myriascreen.com/ > (7158) O1CCN(CC1)c1ccc(cc1)N1C(C2C(C1=O)CC(=C(C2)C)C)=O > (7158) 5,6-dimethyl-2-(4-morpholin-4-ylphenyl)-4,7,3a,7a-tetrahydroisoindole-1,3-dion e > (7158) 5 > (7158) 4 > (7158) 0 > (7158) -4.97427368164063 > (7158) 4.40999031066895 > (7158) 3 > (7158) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -3.2900 1.1900 0.0000 C 0 0 0 0 0 0 -3.2900 0.2400 0.0000 C 0 0 0 0 0 0 -2.4700 -0.2400 0.0000 S 0 0 0 0 0 0 -1.6500 0.2400 0.0000 C 0 0 0 0 0 0 -1.6500 1.1900 0.0000 N 0 0 0 0 0 0 -0.8200 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 1.6500 0.2400 0.0000 N 0 0 0 0 0 0 2.4700 -0.2400 0.0000 C 0 0 0 0 0 0 3.2900 0.2400 0.0000 C 0 0 0 0 0 0 2.4700 -1.1900 0.0000 C 0 0 0 0 0 0 0.8200 -1.1900 0.0000 O 0 0 0 0 0 0 0.0000 1.1900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 14 2 0 8 9 1 0 8 13 2 0 9 10 1 0 10 11 1 0 10 12 1 0 M END > (7159) R374695 > (7159) C8H11N3O2S > (7159) 213.260360717773 > (7159) > (7159) 90 > (7159) G > (7159) 6 > (7159) MyriaScreenII > (7159) http://myriascreen.com/ > (7159) c1csc(n1)NC(C(NC(C)C)=O)=O > (7159) N'-(methylethyl)-N-(1,3-thiazol-2-yl)ethane-1,2-diamide > (7159) 5 > (7159) 4 > (7159) 2 > (7159) -2.78173422813416 > (7159) 0.264217704534531 > (7159) 2 > (7159) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -4.5800 1.4400 0.0000 C 0 0 0 0 0 0 -4.5800 0.4800 0.0000 C 0 0 0 0 0 0 -3.7400 0.0000 0.0000 S 0 0 0 0 0 0 -2.9100 0.4800 0.0000 C 0 0 0 0 0 0 -2.9100 1.4400 0.0000 N 0 0 0 0 0 0 -2.0800 0.0000 0.0000 N 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 1.2500 0.0000 0.0000 C 0 0 0 0 0 0 2.0800 0.4800 0.0000 C 0 0 0 0 0 0 2.9100 0.0000 0.0000 N 0 0 0 0 0 0 3.7400 0.4800 0.0000 C 0 0 0 0 0 0 4.5800 0.0000 0.0000 C 0 0 0 0 0 0 2.9100 -0.9600 0.0000 C 0 0 0 0 0 0 2.0800 -1.4400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 O 0 0 0 0 0 0 -1.2500 1.4400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 18 2 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 1 0 M END > (7160) R374776 > (7160) C11H18N4O2S > (7160) 270.355682373047 > (7160) > (7160) 90 > (7160) H > (7160) 6 > (7160) MyriaScreenII > (7160) http://myriascreen.com/ > (7160) c1csc(n1)NC(C(NCCN(CC)CC)=O)=O > (7160) N'-[2-(diethylamino)ethyl]-N-(1,3-thiazol-2-yl)ethane-1,2-diamide > (7160) 6 > (7160) 4 > (7160) 5 > (7160) -3.09623456001282 > (7160) 0.158804148435593 > (7160) 2 > (7160) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.1200 -0.2800 0.0000 C 0 0 0 0 0 0 0.4400 -1.2400 0.0000 C 0 0 0 0 0 0 1.4600 -1.2200 0.0000 C 0 0 0 0 0 0 1.7500 -0.2800 0.0000 C 0 0 0 0 0 0 0.9400 0.3000 0.0000 S 0 0 0 0 0 0 2.7100 0.0400 0.0000 C 0 0 0 0 0 0 2.9200 1.0100 0.0000 C 0 0 0 0 0 0 2.1900 1.6900 0.0000 C 0 0 0 0 0 0 2.4000 2.6700 0.0000 C 0 0 0 0 0 0 3.3600 2.9500 0.0000 C 0 0 0 0 0 0 4.1100 2.2900 0.0000 C 0 0 0 0 0 0 3.8800 1.3100 0.0000 C 0 0 0 0 0 0 2.0800 -2.0100 0.0000 C 0 0 0 0 0 0 -0.1300 -2.0600 0.0000 C 0 0 0 0 0 0 -1.1100 -1.9700 0.0000 O 0 0 0 0 0 0 0.3000 -2.9500 0.0000 N 0 0 0 0 0 0 -0.8400 -0.1000 0.0000 N 0 0 0 0 0 0 -1.1600 0.8600 0.0000 C 0 0 0 0 0 0 -2.1600 1.0500 0.0000 C 0 0 0 0 0 0 -2.8100 0.2800 0.0000 C 0 0 0 0 0 0 -2.4800 -0.6700 0.0000 Cl 0 0 0 0 0 0 -3.7800 0.4800 0.0000 C 0 0 0 0 0 0 -4.1100 1.4300 0.0000 C 0 0 0 0 0 0 -3.4500 2.1900 0.0000 C 0 0 0 0 0 0 -2.4800 2.0000 0.0000 C 0 0 0 0 0 0 -0.5100 1.6100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 3 13 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 2 0 14 16 1 0 17 18 1 0 18 19 1 0 18 26 2 0 19 20 1 0 19 25 2 0 20 21 1 0 20 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (7161) ST054704 > (7161) C20H17ClN2O2S > (7161) 384.885955810547 > (7161) > (7161) 90 > (7161) A > (7161) 7 > (7161) MyriaScreenII > (7161) http://myriascreen.com/ > (7161) c1(c(c(C)c(s1)Cc1ccccc1)C(=O)N)NC(c1c(Cl)cccc1)=O > (7161) 2-[(2-chlorophenyl)carbonylamino]-4-methyl-5-benzylthiophene-3-carboxamide > (7161) 4 > (7161) 4 > (7161) 3 > (7161) -4.97846555709839 > (7161) 4.96206951141357 > (7161) 2 > (7161) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.2700 0.3600 0.0000 C 0 0 0 0 0 0 -1.8500 -0.4700 0.0000 S 0 0 0 0 0 0 -2.7800 -0.1600 0.0000 C 0 0 0 0 0 0 -2.7800 0.8500 0.0000 C 0 0 0 0 0 0 -1.8500 1.1300 0.0000 C 0 0 0 0 0 0 -1.5100 2.1100 0.0000 Cl 0 0 0 0 0 0 -3.6800 1.3500 0.0000 C 0 0 0 0 0 0 -4.5300 0.8300 0.0000 C 0 0 0 0 0 0 -4.5300 -0.1600 0.0000 C 0 0 0 0 0 0 -3.6800 -0.6500 0.0000 C 0 0 0 0 0 0 -5.4300 -0.6200 0.0000 O 0 0 0 0 0 0 -6.2900 -0.1000 0.0000 C 0 0 0 0 0 0 -0.2800 0.3600 0.0000 C 0 0 0 0 0 0 0.2200 -0.4900 0.0000 N 0 0 0 0 0 0 1.2300 -0.4900 0.0000 C 0 0 0 0 0 0 1.7800 -1.3600 0.0000 C 0 0 0 0 0 0 2.7800 -1.3300 0.0000 C 0 0 0 0 0 0 3.2400 -0.4400 0.0000 C 0 0 0 0 0 0 4.2500 -0.4200 0.0000 C 0 0 0 0 0 0 4.7200 0.4600 0.0000 O 0 0 0 0 0 0 4.7700 -1.2700 0.0000 O 0 0 0 0 0 0 5.7600 -1.2500 0.0000 C 0 0 0 0 0 0 6.2900 -2.1100 0.0000 C 0 0 0 0 0 0 2.7300 0.4100 0.0000 C 0 0 0 0 0 0 1.7400 0.3800 0.0000 C 0 0 0 0 0 0 0.2000 1.2200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 13 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 13 26 2 0 14 15 1 0 15 16 2 0 15 25 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 24 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 24 25 2 0 M END > (7162) ST054711 > (7162) C19H16ClNO4S > (7162) 389.859069824219 > (7162) > (7162) 90 > (7162) B > (7162) 7 > (7162) MyriaScreenII > (7162) http://myriascreen.com/ > (7162) c1(sc2cc(OC)ccc2c1Cl)C(Nc1ccc(C(=O)OCC)cc1)=O > (7162) ethyl 4-[(3-chloro-6-methoxybenzo[b]thiophen-2-yl)carbonylamino]benzoate > (7162) 5 > (7162) 4 > (7162) 4 > (7162) -5.23357725143433 > (7162) 5.38499069213867 > (7162) 4 > (7162) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.0000 0.3700 0.0000 C 0 0 0 0 0 0 -1.5900 -0.4400 0.0000 S 0 0 0 0 0 0 -2.5200 -0.1300 0.0000 C 0 0 0 0 0 0 -2.5200 0.8800 0.0000 C 0 0 0 0 0 0 -1.5900 1.1600 0.0000 C 0 0 0 0 0 0 -1.2400 2.1200 0.0000 Cl 0 0 0 0 0 0 -3.4100 1.3700 0.0000 C 0 0 0 0 0 0 -4.2700 0.8400 0.0000 C 0 0 0 0 0 0 -4.2700 -0.1300 0.0000 C 0 0 0 0 0 0 -3.4100 -0.6300 0.0000 C 0 0 0 0 0 0 -5.1600 -0.6100 0.0000 O 0 0 0 0 0 0 -6.0200 -0.0900 0.0000 C 0 0 0 0 0 0 -0.0200 0.3700 0.0000 C 0 0 0 0 0 0 0.5000 -0.4800 0.0000 N 0 0 0 0 0 0 1.4900 -0.4800 0.0000 C 0 0 0 0 0 0 2.0300 -1.3600 0.0000 C 0 0 0 0 0 0 3.0200 -1.3000 0.0000 C 0 0 0 0 0 0 3.4800 -0.4300 0.0000 C 0 0 0 0 0 0 4.4900 -0.4000 0.0000 N 0 0 0 0 0 0 4.9900 -1.2600 0.0000 C 0 0 0 0 0 0 6.0200 -1.2400 0.0000 O 0 0 0 0 0 0 4.5400 -2.1200 0.0000 C 0 0 0 0 0 0 2.9800 0.4200 0.0000 C 0 0 0 0 0 0 1.9500 0.4000 0.0000 C 0 0 0 0 0 0 0.4600 1.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 13 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 13 25 2 0 14 15 1 0 15 16 2 0 15 24 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 2 0 20 22 1 0 23 24 2 0 M END > (7163) ST054754 > (7163) C18H15ClN2O3S > (7163) 374.847473144531 > (7163) > (7163) 90 > (7163) C > (7163) 7 > (7163) MyriaScreenII > (7163) http://myriascreen.com/ > (7163) c1(sc2cc(OC)ccc2c1Cl)C(Nc1ccc(NC(=O)C)cc1)=O > (7163) N-{4-[(3-chloro-6-methoxybenzo[b]thiophen-2-yl)carbonylamino]phenyl}acetamide > (7163) 5 > (7163) 4 > (7163) 2 > (7163) -4.62203502655029 > (7163) 3.65353512763977 > (7163) 3 > (7163) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.5000 0.0000 0.0000 C 0 0 0 0 0 0 -1.0700 -0.8400 0.0000 S 0 0 0 0 0 0 -2.0200 -0.5300 0.0000 C 0 0 0 0 0 0 -2.0200 0.4700 0.0000 C 0 0 0 0 0 0 -1.0700 0.7700 0.0000 C 0 0 0 0 0 0 -0.7400 1.7300 0.0000 Cl 0 0 0 0 0 0 -2.9000 0.9800 0.0000 C 0 0 0 0 0 0 -3.7700 0.4600 0.0000 C 0 0 0 0 0 0 -3.7700 -0.5300 0.0000 C 0 0 0 0 0 0 -2.9000 -1.0300 0.0000 C 0 0 0 0 0 0 -4.6600 -1.0000 0.0000 O 0 0 0 0 0 0 -5.5200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4800 0.0000 0.0000 C 0 0 0 0 0 0 1.0000 -0.8700 0.0000 N 0 0 0 0 0 0 2.0000 -0.8700 0.0000 C 0 0 0 0 0 0 2.5300 -1.7300 0.0000 C 0 0 0 0 0 0 3.5300 -1.7000 0.0000 C 0 0 0 0 0 0 3.9900 -0.8200 0.0000 C 0 0 0 0 0 0 5.0000 -0.7900 0.0000 C 0 0 0 0 0 0 5.4700 0.0700 0.0000 O 0 0 0 0 0 0 5.5200 -1.6600 0.0000 C 0 0 0 0 0 0 3.4900 0.0200 0.0000 C 0 0 0 0 0 0 2.4700 0.0000 0.0000 C 0 0 0 0 0 0 0.9800 0.8400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 13 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 13 24 2 0 14 15 1 0 15 16 2 0 15 23 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 22 1 0 19 20 2 0 19 21 1 0 22 23 2 0 M END > (7164) ST054766 > (7164) C18H14ClNO3S > (7164) 359.832794189453 > (7164) > (7164) 90 > (7164) D > (7164) 7 > (7164) MyriaScreenII > (7164) http://myriascreen.com/ > (7164) c1(sc2cc(OC)ccc2c1Cl)C(Nc1ccc(C(=O)C)cc1)=O > (7164) N-(4-acetylphenyl)(3-chloro-6-methoxybenzo[b]thiophen-2-yl)carboxamide > (7164) 4 > (7164) 4 > (7164) 2 > (7164) -4.81770324707031 > (7164) 4.35217809677124 > (7164) 3 > (7164) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.2500 0.4300 0.0000 C 0 0 0 0 0 0 -0.8200 -0.4000 0.0000 S 0 0 0 0 0 0 -1.7700 -0.0800 0.0000 C 0 0 0 0 0 0 -1.7700 0.9200 0.0000 C 0 0 0 0 0 0 -0.8200 1.2100 0.0000 C 0 0 0 0 0 0 -0.4800 2.1700 0.0000 Cl 0 0 0 0 0 0 -2.6500 1.4200 0.0000 C 0 0 0 0 0 0 -3.5000 0.9000 0.0000 C 0 0 0 0 0 0 -3.5000 -0.0800 0.0000 C 0 0 0 0 0 0 -2.6500 -0.5800 0.0000 C 0 0 0 0 0 0 -4.4000 -0.5500 0.0000 O 0 0 0 0 0 0 -5.2600 -0.0300 0.0000 C 0 0 0 0 0 0 0.7300 0.4300 0.0000 C 0 0 0 0 0 0 1.2600 -0.4200 0.0000 N 0 0 0 0 0 0 2.2600 -0.4200 0.0000 C 0 0 0 0 0 0 2.7700 -1.2900 0.0000 C 0 0 0 0 0 0 3.7600 -1.2900 0.0000 C 0 0 0 0 0 0 4.2600 -0.4200 0.0000 C 0 0 0 0 0 0 3.7400 0.4300 0.0000 C 0 0 0 0 0 0 2.7400 0.4300 0.0000 C 0 0 0 0 0 0 5.2600 -0.4400 0.0000 C 0 0 0 0 0 0 2.2300 -2.1700 0.0000 C 0 0 0 0 0 0 1.2300 1.3000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 13 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 13 23 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 22 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (7165) ST054774 > (7165) C18H16ClNO2S > (7165) 345.849273681641 > (7165) > (7165) 90 > (7165) E > (7165) 7 > (7165) MyriaScreenII > (7165) http://myriascreen.com/ > (7165) c1(sc2cc(OC)ccc2c1Cl)C(Nc1c(cc(cc1)C)C)=O > (7165) N-(2,4-dimethylphenyl)(3-chloro-6-methoxybenzo[b]thiophen-2-yl)carboxamide > (7165) 3 > (7165) 4 > (7165) 2 > (7165) -5.14851188659668 > (7165) 5.53812599182129 > (7165) 2 > (7165) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -1.4900 -0.8100 0.0000 C 0 0 0 0 0 0 -2.0000 0.0500 0.0000 C 0 0 0 0 0 0 -2.9800 0.0400 0.0000 C 0 0 0 0 0 0 -3.4800 -0.8200 0.0000 C 0 0 0 0 0 0 -4.5100 -0.7800 0.0000 C 0 0 0 0 0 0 -4.5200 0.2100 0.0000 C 0 0 0 0 0 0 -4.5400 -1.8000 0.0000 C 0 0 0 0 0 0 -5.5500 -0.7700 0.0000 C 0 0 0 0 0 0 -2.9900 -1.6500 0.0000 C 0 0 0 0 0 0 -2.0000 -1.6500 0.0000 C 0 0 0 0 0 0 -1.5000 0.9100 0.0000 Br 0 0 0 0 0 0 -0.4900 -0.8100 0.0000 O 0 0 0 0 0 0 0.0000 0.0500 0.0000 C 0 0 0 0 0 0 -0.4900 0.9200 0.0000 O 0 0 0 0 0 0 1.0000 0.0700 0.0000 C 0 0 0 0 0 0 1.5200 0.9000 0.0000 O 0 0 0 0 0 0 2.5300 0.9100 0.0000 C 0 0 0 0 0 0 3.0300 1.8000 0.0000 C 0 0 0 0 0 0 4.0300 1.8000 0.0000 C 0 0 0 0 0 0 4.5400 0.9100 0.0000 C 0 0 0 0 0 0 4.0300 0.0500 0.0000 C 0 0 0 0 0 0 3.0300 0.0500 0.0000 C 0 0 0 0 0 0 5.5500 0.9000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 10 1 0 1 12 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 7 1 0 5 8 1 0 9 10 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (7166) ST054860 > (7166) C19H21BrO3 > (7166) 377.277954101563 > (7166) > (7166) 90 > (7166) F > (7166) 7 > (7166) MyriaScreenII > (7166) http://myriascreen.com/ > (7166) c1(c(cc(cc1)C(C)(C)C)Br)OC(=O)COc1ccc(cc1)C > (7166) 4-(tert-butyl)-2-bromophenyl 2-(4-methylphenoxy)acetate > (7166) 3 > (7166) 3 > (7166) 4 > (7166) -5.68591022491455 > (7166) 7.12677717208862 > (7166) 3 > (7166) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -0.4500 -0.1700 0.0000 C 0 0 0 0 0 0 -0.5700 0.8300 0.0000 C 0 0 0 0 0 0 -1.5200 1.0400 0.0000 C 0 0 0 0 0 0 -2.0200 0.1600 0.0000 C 0 0 0 0 0 0 -1.3600 -0.5700 0.0000 S 0 0 0 0 0 0 -3.0300 0.1600 0.0000 C 0 0 0 0 0 0 -3.5600 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0600 -1.6300 0.0000 C 0 0 0 0 0 0 -3.5600 -2.5000 0.0000 C 0 0 0 0 0 0 -4.5600 -2.5000 0.0000 C 0 0 0 0 0 0 -5.0800 -1.6300 0.0000 C 0 0 0 0 0 0 -4.5700 -0.7500 0.0000 C 0 0 0 0 0 0 -1.9300 2.0000 0.0000 C 0 0 0 0 0 0 0.2100 1.5100 0.0000 C 0 0 0 0 0 0 -0.0200 2.5000 0.0000 O 0 0 0 0 0 0 1.1500 1.5200 0.0000 O 0 0 0 0 0 0 1.8600 2.2600 0.0000 C 0 0 0 0 0 0 0.4200 -0.6600 0.0000 N 0 0 0 0 0 0 1.3100 -0.1200 0.0000 C 0 0 0 0 0 0 2.2500 -0.4600 0.0000 C 0 0 0 0 0 0 3.0200 0.1700 0.0000 C 0 0 0 0 0 0 3.9500 -0.1600 0.0000 C 0 0 0 0 0 0 4.1400 -1.1400 0.0000 C 0 0 0 0 0 0 3.3600 -1.7800 0.0000 C 0 0 0 0 0 0 2.4400 -1.4400 0.0000 C 0 0 0 0 0 0 5.0800 -1.4600 0.0000 Cl 0 0 0 0 0 0 2.8600 1.1500 0.0000 Cl 0 0 0 0 0 0 1.3100 0.7400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 14 1 0 3 4 2 0 3 13 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 14 15 2 0 14 16 1 0 16 17 1 0 18 19 1 0 19 20 1 0 19 28 2 0 20 21 1 0 20 25 2 0 21 22 2 0 21 27 1 0 22 23 1 0 23 24 2 0 23 26 1 0 24 25 1 0 M END > (7167) ST055003 > (7167) C21H17Cl2NO3S > (7167) 434.342315673828 > (7167) > (7167) 90 > (7167) G > (7167) 7 > (7167) MyriaScreenII > (7167) http://myriascreen.com/ > (7167) c1(c(c(C)c(s1)Cc1ccccc1)C(=O)OC)NC(c1c(cc(cc1)Cl)Cl)=O > (7167) methyl 2-[(2,4-dichlorophenyl)carbonylamino]-4-methyl-5-benzylthiophene-3-carb oxylate > (7167) 4 > (7167) 3 > (7167) 4 > (7167) -5.83547258377075 > (7167) 6.77686643600464 > (7167) 3 > (7167) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.4700 -0.6800 0.0000 C 0 0 0 0 0 0 -0.4700 0.3300 0.0000 C 0 0 0 0 0 0 0.3800 0.8100 0.0000 C 0 0 0 0 0 0 1.2800 0.3300 0.0000 C 0 0 0 0 0 0 1.2800 -0.6800 0.0000 C 0 0 0 0 0 0 0.3800 -1.1700 0.0000 O 0 0 0 0 0 0 2.1300 -1.1700 0.0000 N 0 0 0 0 0 0 2.1300 0.8300 0.0000 C 0 0 0 0 0 0 3.0000 1.3300 0.0000 N 0 0 0 0 0 0 0.3800 1.8200 0.0000 C 0 0 0 0 0 0 -0.4700 2.3500 0.0000 C 0 0 0 0 0 0 -0.4700 3.3600 0.0000 C 0 0 0 0 0 0 0.3800 3.8400 0.0000 C 0 0 0 0 0 0 1.2800 3.3600 0.0000 C 0 0 0 0 0 0 1.2800 2.3500 0.0000 C 0 0 0 0 0 0 -1.4200 0.6500 0.0000 C 0 0 0 0 0 0 -1.9800 -0.2000 0.0000 N 0 0 0 0 0 0 -1.4200 -1.0000 0.0000 N 0 0 0 0 0 0 -1.7200 -1.9500 0.0000 C 0 0 0 0 0 0 -1.0600 -2.6700 0.0000 C 0 0 0 0 0 0 -1.3700 -3.6300 0.0000 C 0 0 0 0 0 0 -2.3300 -3.8400 0.0000 C 0 0 0 0 0 0 -3.0000 -3.1000 0.0000 C 0 0 0 0 0 0 -2.6900 -2.1500 0.0000 C 0 0 0 0 0 0 -1.7100 1.5900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 2 0 16 25 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (7168) ST055028 > (7168) C20H16N4O > (7168) 328.373413085938 > (7168) > (7168) 90 > (7168) H > (7168) 7 > (7168) MyriaScreenII > (7168) http://myriascreen.com/ > (7168) c12c(C(c3ccccc3)C(=C(O2)N)C#N)c(C)nn1c1ccccc1 > (7168) 6-amino-3-methyl-1,4-diphenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile > (7168) 5 > (7168) 4 > (7168) 0 > (7168) -4.69761419296265 > (7168) 4.10952425003052 > (7168) 1 > (7168) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.5000 -0.0100 0.0000 C 0 0 0 0 0 0 -2.5100 -0.0100 0.0000 C 0 0 0 0 0 0 -2.0100 -0.8700 0.0000 C 0 0 0 0 0 0 -1.0100 -0.8700 0.0000 N 0 0 0 0 0 0 -0.5000 -0.0100 0.0000 C 0 0 0 0 0 0 -1.0100 0.8500 0.0000 O 0 0 0 0 0 0 0.4800 -0.0100 0.0000 C 0 0 0 0 0 0 0.9900 0.8300 0.0000 O 0 0 0 0 0 0 2.0100 0.8500 0.0000 C 0 0 0 0 0 0 2.5000 1.7200 0.0000 C 0 0 0 0 0 0 3.5100 1.7200 0.0000 C 0 0 0 0 0 0 4.0200 0.8500 0.0000 C 0 0 0 0 0 0 3.5100 -0.0100 0.0000 C 0 0 0 0 0 0 2.5000 -0.0100 0.0000 C 0 0 0 0 0 0 5.0300 0.8300 0.0000 C 0 0 0 0 0 0 -2.5300 -1.7200 0.0000 C 0 0 0 0 0 0 -3.5200 -1.7200 0.0000 C 0 0 0 0 0 0 -4.0100 -0.8500 0.0000 C 0 0 0 0 0 0 -5.0300 -0.8500 0.0000 C 0 0 0 0 0 0 -4.0100 0.8700 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 20 1 0 2 3 2 0 3 4 1 0 3 16 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 16 17 2 0 17 18 1 0 18 19 1 0 M END > (7169) ST055177 > (7169) C16H16FNO2 > (7169) 273.306976318359 > (7169) > (7169) 90 > (7169) A > (7169) 8 > (7169) MyriaScreenII > (7169) http://myriascreen.com/ > (7169) c1(cc(NC(=O)COc2ccc(cc2)C)ccc1C)F > (7169) N-(3-fluoro-4-methylphenyl)-2-(4-methylphenoxy)acetamide > (7169) 3 > (7169) 4 > (7169) 2 > (7169) -4.32091188430786 > (7169) 3.93857789039612 > (7169) 2 > (7169) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.9700 -0.1900 0.0000 C 0 0 0 0 0 0 -0.1400 0.2800 0.0000 N 0 0 0 0 0 0 0.6900 -0.1900 0.0000 N 0 0 0 0 0 0 1.6000 0.3300 0.0000 C 0 0 0 0 0 0 2.5100 -0.1800 0.0000 C 0 0 0 0 0 0 3.4100 0.3500 0.0000 C 0 0 0 0 0 0 4.3300 -0.1600 0.0000 C 0 0 0 0 0 0 4.3400 -1.2200 0.0000 C 0 0 0 0 0 0 5.3400 -1.5200 0.0000 O 0 0 0 0 0 0 5.9400 -0.6700 0.0000 C 0 0 0 0 0 0 5.3200 0.1800 0.0000 O 0 0 0 0 0 0 3.4300 -1.7600 0.0000 C 0 0 0 0 0 0 2.5200 -1.2300 0.0000 C 0 0 0 0 0 0 -0.9800 -1.1400 0.0000 O 0 0 0 0 0 0 -1.8000 0.3000 0.0000 C 0 0 0 0 0 0 -2.6300 -0.1800 0.0000 O 0 0 0 0 0 0 -3.4600 0.3100 0.0000 C 0 0 0 0 0 0 -4.2900 -0.1600 0.0000 C 0 0 0 0 0 0 -5.1200 0.3200 0.0000 C 0 0 0 0 0 0 -5.1100 1.2700 0.0000 C 0 0 0 0 0 0 -4.2800 1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2600 0.0000 C 0 0 0 0 0 0 -5.9400 1.7600 0.0000 Cl 0 0 0 0 0 0 -4.3000 -1.1200 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 15 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 13 2 0 6 7 2 0 7 8 1 0 7 11 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 1 0 12 13 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 24 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (7170) ST055390 > (7170) C16H12BrClN2O4 > (7170) 411.639068603516 > (7170) > (7170) 90 > (7170) B > (7170) 8 > (7170) MyriaScreenII > (7170) http://myriascreen.com/ > (7170) C(N =C\c1cc2OCOc2cc1)(=O)COc1c(cc(cc1)Cl)Br > (7170) N-((1E)-2-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-1-azavinyl)-2-(2-bromo-4-chloroph enoxy)acetamide > (7170) 6 > (7170) 4 > (7170) 5 > (7170) -4.3802342414856 > (7170) 3.36003565788269 > (7170) 4 > (7170) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 1.3000 0.9300 0.0000 C 0 0 0 0 0 0 2.1600 1.4400 0.0000 O 0 0 0 0 0 0 1.3000 -0.0700 0.0000 N 0 0 0 0 0 0 0.4500 -0.5700 0.0000 C 0 0 0 0 0 0 -0.4100 -0.0500 0.0000 C 0 0 0 0 0 0 -0.4100 0.9500 0.0000 C 0 0 0 0 0 0 0.4500 1.4200 0.0000 N 0 0 0 0 0 0 -1.2800 -0.5700 0.0000 N 0 0 0 0 0 0 -1.7700 0.3300 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0600 0.0000 C 0 0 0 0 0 0 -0.7900 -1.4400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 10 1 0 8 11 1 0 M CHG 1 8 1 M END > (7171) ST055548 > (7171) C7H12N3O > (7171) 154.19189453125 > (7171) CL-/HCL > (7171) 90 > (7171) C > (7171) 8 > (7171) MyriaScreenII > (7171) http://myriascreen.com/ > (7171) c1(ncc(c[nH]1)[N+](C)(C)C)=O > (7171) 5-(trimethylamino)-3-hydropyrimidin-2-one > (7171) 4 > (7171) 4 > (7171) 0 > (7171) -0.453644752502441 > (7171) -3.96669006347656 > (7171) 1 > (7171) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.3800 0.5300 0.0000 C 0 0 0 0 0 0 -0.1200 -0.4200 0.0000 C 0 0 0 0 0 0 0.8500 -0.6700 0.0000 N 0 0 0 0 0 0 1.1200 -1.6500 0.0000 C 0 0 0 0 0 0 2.1000 -1.9000 0.0000 C 0 0 0 0 0 0 2.9300 -1.3300 0.0000 S 0 0 0 0 0 0 3.7300 -1.9800 0.0000 C 0 0 0 0 0 0 3.3600 -2.9000 0.0000 C 0 0 0 0 0 0 2.3700 -2.8500 0.0000 C 0 0 0 0 0 0 0.4200 -2.3400 0.0000 O 0 0 0 0 0 0 -0.8100 -1.1500 0.0000 C 0 0 0 0 0 0 -1.7700 -0.8900 0.0000 C 0 0 0 0 0 0 -2.4700 -1.6200 0.0000 C 0 0 0 0 0 0 -3.4300 -1.3700 0.0000 C 0 0 0 0 0 0 -3.7300 -0.4200 0.0000 C 0 0 0 0 0 0 -3.0200 0.3000 0.0000 C 0 0 0 0 0 0 -2.0500 0.0600 0.0000 C 0 0 0 0 0 0 0.3100 1.2300 0.0000 N 0 0 0 0 0 0 0.0500 2.2000 0.0000 C 0 0 0 0 0 0 0.7500 2.9000 0.0000 C 0 0 0 0 0 0 1.7300 2.6600 0.0000 C 0 0 0 0 0 0 1.9800 1.7000 0.0000 C 0 0 0 0 0 0 1.3000 0.9700 0.0000 C 0 0 0 0 0 0 -1.3400 0.7800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 24 2 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 10 2 0 5 6 1 0 5 9 2 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (7172) ST055596 > (7172) C19H22N2O2S > (7172) 342.461975097656 > (7172) > (7172) 90 > (7172) D > (7172) 8 > (7172) MyriaScreenII > (7172) http://myriascreen.com/ > (7172) C(C(NC(c1sccc1)=O)Cc1ccccc1)(N1CCCCC1)=O > (7172) N-[2-oxo-1-benzyl-2-piperidylethyl]-2-thienylcarboxamide > (7172) 4 > (7172) 4 > (7172) 4 > (7172) -4.92979383468628 > (7172) 4.57847452163696 > (7172) 2 > (7172) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -3.0700 0.1400 0.0000 C 0 0 0 0 0 0 -2.2100 -0.3500 0.0000 N 0 0 0 0 0 0 -1.3400 0.1400 0.0000 C 0 0 0 0 0 0 -1.3400 1.1400 0.0000 C 0 0 0 0 0 0 -0.4800 1.6400 0.0000 C 0 0 0 0 0 0 -0.5100 2.6400 0.0000 N 0 0 0 0 0 0 0.3500 3.1500 0.0000 C 0 0 0 0 0 0 0.3400 4.1400 0.0000 C 0 0 0 0 0 0 1.2000 4.6500 0.0000 C 0 0 0 0 0 0 2.0700 4.1500 0.0000 C 0 0 0 0 0 0 2.0700 3.1500 0.0000 C 0 0 0 0 0 0 1.2200 2.6600 0.0000 C 0 0 0 0 0 0 2.9300 4.6500 0.0000 C 0 0 0 0 0 0 -0.5400 4.6300 0.0000 C 0 0 0 0 0 0 0.3900 1.1600 0.0000 O 0 0 0 0 0 0 -2.2100 1.6500 0.0000 C 0 0 0 0 0 0 -3.0600 1.1400 0.0000 N 0 0 0 0 0 0 -2.2000 2.6500 0.0000 C 0 0 0 0 0 0 -0.4800 -0.3600 0.0000 C 0 0 0 0 0 0 -0.4800 -1.3700 0.0000 C 0 0 0 0 0 0 0.3900 -1.8800 0.0000 C 0 0 0 0 0 0 1.2700 -1.3700 0.0000 C 0 0 0 0 0 0 1.2600 -0.3500 0.0000 C 0 0 0 0 0 0 0.3900 0.1500 0.0000 C 0 0 0 0 0 0 2.1500 -1.8800 0.0000 Cl 0 0 0 0 0 0 -2.4000 -1.3400 0.0000 C 0 0 0 0 0 0 -3.3800 -1.4500 0.0000 C 0 0 0 0 0 0 -3.8000 -0.5500 0.0000 N 0 0 0 0 0 0 -3.7800 -2.3600 0.0000 C 0 0 0 0 0 0 -3.1900 -3.1600 0.0000 C 0 0 0 0 0 0 -2.2100 -3.0500 0.0000 C 0 0 0 0 0 0 -1.8100 -2.1300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 28 2 0 2 3 1 0 2 26 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 16 17 1 0 16 18 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 26 27 2 0 26 32 1 0 27 28 1 0 27 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 M END > (7173) ST055887 > (7173) C26H23ClN4O > (7173) 442.947692871094 > (7173) > (7173) 90 > (7173) E > (7173) 8 > (7173) MyriaScreenII > (7173) http://myriascreen.com/ > (7173) c12n(c3ccccc3n2)C(c2ccc(cc2)Cl)C(=C(N1)C)C(Nc1c(cc(cc1)C)C)=O > (7173) N-(2,4-dimethylphenyl)[4-(4-chlorophenyl)-2-methyl(1,4,5-trihydropyrimidino[1, 2-a]benzimidazol-3-yl)]carboxamide > (7173) 5 > (7173) 3 > (7173) 1 > (7173) -6.10247755050659 > (7173) 6.99075365066528 > (7173) 1 > (7173) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 -0.9300 -2.0200 0.0000 N 0 0 0 0 0 0 -0.3400 -1.2000 0.0000 C 0 0 0 0 0 0 -0.9400 -0.3900 0.0000 C 0 0 0 0 0 0 -1.8900 -0.7100 0.0000 C 0 0 0 0 0 0 -1.8900 -1.7200 0.0000 C 0 0 0 0 0 0 -2.7600 -2.2200 0.0000 C 0 0 0 0 0 0 -3.6300 -1.7200 0.0000 C 0 0 0 0 0 0 -3.6200 -0.7100 0.0000 C 0 0 0 0 0 0 -2.7600 -0.2100 0.0000 C 0 0 0 0 0 0 -4.4800 -0.2100 0.0000 O 0 0 0 0 0 0 -4.4800 0.7900 0.0000 C 0 0 0 0 0 0 -0.6400 0.5600 0.0000 C 0 0 0 0 0 0 0.3400 0.7800 0.0000 C 0 0 0 0 0 0 1.0100 0.0400 0.0000 O 0 0 0 0 0 0 0.6400 1.7200 0.0000 N 0 0 0 0 0 0 1.6200 1.9400 0.0000 C 0 0 0 0 0 0 1.9200 2.8900 0.0000 C 0 0 0 0 0 0 2.9000 3.1000 0.0000 C 0 0 0 0 0 0 3.2000 4.0500 0.0000 N 0 0 0 0 0 0 4.1800 4.2600 0.0000 C 0 0 0 0 0 0 4.4800 5.2100 0.0000 C 0 0 0 0 0 0 3.8200 5.9500 0.0000 C 0 0 0 0 0 0 2.8400 5.7400 0.0000 C 0 0 0 0 0 0 2.5300 4.7900 0.0000 C 0 0 0 0 0 0 0.6600 -1.2000 0.0000 C 0 0 0 0 0 0 -0.6100 -2.9700 0.0000 C 0 0 0 0 0 0 -1.2800 -3.7100 0.0000 C 0 0 0 0 0 0 -2.2500 -3.5100 0.0000 C 0 0 0 0 0 0 -2.9200 -4.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -5.2100 0.0000 C 0 0 0 0 0 0 -1.6200 -5.4000 0.0000 C 0 0 0 0 0 0 -0.9600 -4.6600 0.0000 C 0 0 0 0 0 0 -3.2700 -5.9500 0.0000 Cl 0 0 0 0 0 0 0.3600 -3.1700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 26 1 0 2 3 2 0 2 25 1 0 3 4 1 0 3 12 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 26 27 1 0 26 34 2 0 27 28 2 0 27 32 1 0 28 29 1 0 29 30 2 0 30 31 1 0 30 33 1 0 31 32 2 0 M END > (7174) ST055915 > (7174) C27H32ClN3O3 > (7174) 482.022186279297 > (7174) > (7174) 90 > (7174) F > (7174) 8 > (7174) MyriaScreenII > (7174) http://myriascreen.com/ > (7174) n1(c(c(CC(=O)NCCCN2CCCCC2)c2c1ccc(OC)c2)C)C(c1ccc(cc1)Cl)=O > (7174) 2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(3-piperidylpr opyl)acetamide > (7174) 6 > (7174) 3 > (7174) 6 > (7174) -6.19368839263916 > (7174) 6.29846906661987 > (7174) 3 > (7174) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.5800 -0.7600 0.0000 C 0 0 0 0 0 0 -2.5700 -0.6300 0.0000 N 0 0 0 0 0 0 -2.7500 0.3600 0.0000 C 0 0 0 0 0 0 -1.8600 0.8200 0.0000 C 0 0 0 0 0 0 -1.1400 0.1300 0.0000 O 0 0 0 0 0 0 -1.8200 1.8300 0.0000 C 0 0 0 0 0 0 -2.6800 2.3500 0.0000 C 0 0 0 0 0 0 -3.5600 1.8900 0.0000 C 0 0 0 0 0 0 -3.6000 0.8900 0.0000 C 0 0 0 0 0 0 -4.4000 2.4100 0.0000 C 0 0 0 0 0 0 -4.3700 3.4100 0.0000 C 0 0 0 0 0 0 -1.1200 -1.6500 0.0000 C 0 0 0 0 0 0 -1.6500 -2.5000 0.0000 C 0 0 0 0 0 0 -1.1800 -3.3800 0.0000 C 0 0 0 0 0 0 -0.1800 -3.4100 0.0000 C 0 0 0 0 0 0 0.3500 -2.5700 0.0000 C 0 0 0 0 0 0 -0.1200 -1.6800 0.0000 C 0 0 0 0 0 0 1.3400 -2.6000 0.0000 N 0 0 0 0 0 0 2.3200 -2.3700 0.0000 C 0 0 0 0 0 0 2.3200 -1.3700 0.0000 O 0 0 0 0 0 0 3.2900 -2.6100 0.0000 C 0 0 0 0 0 0 3.9900 -1.9000 0.0000 C 0 0 0 0 0 0 3.7100 -0.9300 0.0000 C 0 0 0 0 0 0 4.4000 -0.2100 0.0000 C 0 0 0 0 0 0 4.1300 0.7500 0.0000 C 0 0 0 0 0 0 -2.6400 -2.4600 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 12 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 12 13 1 0 12 17 2 0 13 14 2 0 13 26 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (7175) ST056086 > (7175) C21H23ClN2O2 > (7175) 370.878601074219 > (7175) > (7175) 90 > (7175) G > (7175) 8 > (7175) MyriaScreenII > (7175) http://myriascreen.com/ > (7175) c1(nc2cc(CC)ccc2o1)c1c(ccc(NC(=O)CCCCC)c1)Cl > (7175) N-[4-chloro-3-(5-ethylbenzoxazol-2-yl)phenyl]hexanamide > (7175) 4 > (7175) 3 > (7175) 6 > (7175) -5.70039701461792 > (7175) 6.76211404800415 > (7175) 2 > (7175) 1 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 -0.0100 0.8600 0.0000 C 0 0 0 0 0 0 -1.0100 0.8600 0.0000 C 0 0 0 0 0 0 -1.5900 1.6700 0.0000 C 0 0 0 0 0 0 -1.3200 -0.1000 0.0000 N 0 0 0 0 0 0 -0.5000 -0.6700 0.0000 N 0 0 0 0 0 0 -0.5000 -1.6800 0.0000 C 0 0 0 0 0 0 0.3000 -0.0800 0.0000 C 0 0 0 0 0 0 0.5900 1.6800 0.0000 C 0 0 0 0 0 0 1.5900 1.5700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 1 0 2 4 2 0 4 5 1 0 5 6 1 0 5 7 1 0 8 9 1 0 M END > (7176) ST056209 > (7176) C6H11N3 > (7176) 125.173561096191 > (7176) > (7176) 90 > (7176) H > (7176) 8 > (7176) MyriaScreenII > (7176) http://myriascreen.com/ > (7176) c1(c(nn(c1)C)C)CN > (7176) (1,3-dimethylpyrazol-4-yl)methylamine > (7176) 3 > (7176) 4 > (7176) 1 > (7176) -2.53765153884888 > (7176) 0.280258417129517 > (7176) 0 > (7176) 2 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 -1.1000 0.9700 0.0000 N 0 0 0 0 0 0 -1.1000 -0.0100 0.0000 N 0 0 0 0 0 0 -0.1600 -0.3400 0.0000 C 0 0 0 0 0 0 0.4300 0.4800 0.0000 C 0 0 0 0 0 0 -0.1600 1.2900 0.0000 C 0 0 0 0 0 0 1.4500 0.4600 0.0000 C 0 0 0 0 0 0 1.9400 -0.4000 0.0000 N 0 0 0 0 0 0 0.1300 -1.2900 0.0000 C 0 0 0 0 0 0 -1.9400 -0.5800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 6 1 0 6 7 1 0 M END > (7177) ST056212 > (7177) C6H11N3 > (7177) 125.173561096191 > (7177) > (7177) 90 > (7177) A > (7177) 9 > (7177) MyriaScreenII > (7177) http://myriascreen.com/ > (7177) n1n(c(C)c(c1)CN)C > (7177) (1,5-dimethylpyrazol-4-yl)methylamine > (7177) 3 > (7177) 4 > (7177) 1 > (7177) -2.55605340003967 > (7177) 0.343414515256882 > (7177) 0 > (7177) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 0.8600 -0.2300 0.0000 C 0 0 0 0 0 0 1.7300 0.2600 0.0000 C 0 0 0 0 0 0 2.5800 -0.2400 0.0000 O 0 0 0 0 0 0 2.5700 -1.2400 0.0000 C 0 0 0 0 0 0 3.4400 -1.7500 0.0000 C 0 0 0 0 0 0 1.7600 1.2800 0.0000 O 0 0 0 0 0 0 0.0000 0.2600 0.0000 C 0 0 0 0 0 0 -0.8900 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8900 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7500 -1.7700 0.0000 C 0 0 0 0 0 0 -2.6200 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6200 -0.2600 0.0000 C 0 0 0 0 0 0 -1.7500 0.2300 0.0000 C 0 0 0 0 0 0 -1.7500 -2.7600 0.0000 O 0 0 0 0 0 0 0.0200 1.2500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 1 0 7 8 1 0 7 15 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 M END > (7178) ST056278 > (7178) C11H15NO3 > (7178) 209.245040893555 > (7178) > (7178) 90 > (7178) B > (7178) 9 > (7178) MyriaScreenII > (7178) http://myriascreen.com/ > (7178) C(C(=O)OCC)C(c1cc(O)ccc1)N > (7178) ethyl 3-amino-3-(3-hydroxyphenyl)propanoate > (7178) 4 > (7178) 4 > (7178) 6 > (7178) -3.04385018348694 > (7178) 1.16591060161591 > (7178) 3 > (7178) 3 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 0.0400 0.3700 0.0000 O 0 0 0 0 0 0 -0.8200 -0.2600 0.0000 C 0 0 0 0 0 0 -0.5200 -1.2200 0.0000 C 0 0 0 0 0 0 0.5100 -1.2200 0.0000 C 0 0 0 0 0 0 0.8500 -0.2600 0.0000 C 0 0 0 0 0 0 1.6300 0.1900 0.0000 C 0 0 0 0 0 0 2.4900 -0.3000 0.0000 O 0 0 0 0 0 0 -1.6000 0.1900 0.0000 C 0 0 0 0 0 0 -1.6000 1.2200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 2 0 M END > (7179) ST056380 > (7179) C6H6O3 > (7179) 126.111839294434 > (7179) > (7179) 90 > (7179) C > (7179) 9 > (7179) MyriaScreenII > (7179) http://myriascreen.com/ > (7179) o1c(ccc1CO)C=O > (7179) 5-(hydroxymethyl)furan-2-carbaldehyde > (7179) 3 > (7179) 4 > (7179) 3 > (7179) -2.24097895622253 > (7179) -0.515826046466827 > (7179) 3 > (7179) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 -3.9000 0.3900 0.0000 C 0 0 0 0 0 0 -4.8100 -0.0200 0.0000 C 0 0 0 0 0 0 -4.9800 -1.0100 0.0000 C 0 0 0 0 0 0 -4.2100 -1.6600 0.0000 C 0 0 0 0 0 0 -4.3800 -2.6600 0.0000 C 0 0 0 0 0 0 -5.3300 -3.0100 0.0000 C 0 0 0 0 0 0 -6.1100 -2.3400 0.0000 C 0 0 0 0 0 0 -5.9300 -1.3500 0.0000 C 0 0 0 0 0 0 -5.5000 0.7000 0.0000 N 0 0 0 0 0 0 -5.0400 1.5800 0.0000 O 0 0 0 0 0 0 -4.0300 1.4100 0.0000 C 0 0 0 0 0 0 -3.3200 2.1000 0.0000 C 0 0 0 0 0 0 -3.0400 -0.1200 0.0000 C 0 0 0 0 0 0 -2.1600 0.3900 0.0000 N 0 0 0 0 0 0 -1.3100 -0.1500 0.0000 C 0 0 0 0 0 0 -0.4300 0.3600 0.0000 C 0 0 0 0 0 0 0.4200 -0.1800 0.0000 C 0 0 0 0 0 0 1.2700 0.3300 0.0000 C 0 0 0 0 0 0 2.1500 -0.2100 0.0000 N 0 0 0 0 0 0 3.0200 0.2600 0.0000 C 0 0 0 0 0 0 3.8600 -0.2600 0.0000 C 0 0 0 0 0 0 4.7500 0.1200 0.0000 C 0 0 0 0 0 0 4.9600 1.0700 0.0000 C 0 0 0 0 0 0 4.2300 1.7400 0.0000 C 0 0 0 0 0 0 4.4400 2.7000 0.0000 C 0 0 0 0 0 0 5.3800 3.0100 0.0000 C 0 0 0 0 0 0 6.1100 2.3300 0.0000 C 0 0 0 0 0 0 5.9000 1.3700 0.0000 C 0 0 0 0 0 0 5.4000 -0.6300 0.0000 N 0 0 0 0 0 0 4.9100 -1.4800 0.0000 O 0 0 0 0 0 0 3.9400 -1.2700 0.0000 C 0 0 0 0 0 0 3.2100 -1.9200 0.0000 C 0 0 0 0 0 0 3.0500 1.2500 0.0000 O 0 0 0 0 0 0 -3.0400 -1.1400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 13 1 0 2 3 1 0 2 9 2 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 13 34 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 33 2 0 21 22 1 0 21 31 2 0 22 23 1 0 22 29 2 0 23 24 1 0 23 28 2 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 29 30 1 0 30 31 1 0 31 32 1 0 M END > (7180) ST056484 > (7180) C26H26N4O4 > (7180) 458.516998291016 > (7180) > (7180) 90 > (7180) D > (7180) 9 > (7180) MyriaScreenII > (7180) http://myriascreen.com/ > (7180) c1(c(noc1C)c1ccccc1)C(=O)NCCCCNC(c1c(noc1C)c1ccccc1)=O > (7180) (5-methyl-3-phenylisoxazol-4-yl)-N-{4-[(5-methyl-3-phenylisoxazol-4-yl)carbony lamino]butyl}carboxamide > (7180) 8 > (7180) 4 > (7180) 7 > (7180) -5.50617790222168 > (7180) 5.01253652572632 > (7180) 4 > (7180) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.3900 -3.1200 0.0000 C 0 0 0 0 0 0 0.7900 -2.9300 0.0000 C 0 0 0 0 0 0 0.3000 -1.9300 0.0000 C 0 0 0 0 0 0 0.6800 -1.0500 0.0000 C 0 0 0 0 0 0 -0.1400 -2.1200 0.0000 C 0 0 0 0 0 0 -1.3800 -1.8600 0.0000 C 0 0 0 0 0 0 -0.8900 -1.6000 0.0000 C 0 0 0 0 0 0 1.7200 -2.6400 0.0000 C 0 0 0 0 0 0 1.9700 -1.6300 0.0000 O 0 0 0 0 0 0 2.5300 -3.2700 0.0000 O 0 0 0 0 0 0 -0.4100 -3.7000 0.0000 C 0 0 0 0 0 0 -0.3100 -4.6800 0.0000 O 0 0 0 0 0 0 -1.3100 -3.2900 0.0000 N 0 0 0 0 0 0 -2.1300 -3.8500 0.0000 C 0 0 0 0 0 0 -3.0900 -4.1000 0.0000 C 0 0 0 0 0 0 -4.0500 -4.2800 0.0000 C 0 0 0 0 0 0 -4.5400 -3.4100 0.0000 C 0 0 0 0 0 0 -3.8500 -2.6800 0.0000 C 0 0 0 0 0 0 -2.9600 -3.1400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 8 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 19 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (7181) ST056488 > (7181) C14H21NO4 > (7181) 267.325073242188 > (7181) > (7181) 90 > (7181) E > (7181) 9 > (7181) MyriaScreenII > (7181) http://myriascreen.com/ > (7181) C(C1C(C2CC1CC2)C(=O)O)(NCC1OCCC1)=O > (7181) 3-[N-(oxolan-2-ylmethyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid > (7181) 5 > (7181) 4 > (7181) 5 > (7181) -3.75249123573303 > (7181) 2.66697859764099 > (7181) 4 > (7181) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 0.4000 -0.5600 0.0000 C 0 0 0 0 0 0 -0.0800 -1.4300 0.0000 C 0 0 0 0 0 0 0.5500 -2.1400 0.0000 S 0 0 0 0 0 0 1.4600 -1.7400 0.0000 C 0 0 0 0 0 0 1.3500 -0.7700 0.0000 C 0 0 0 0 0 0 2.0900 -0.1200 0.0000 C 0 0 0 0 0 0 3.0500 -0.4200 0.0000 C 0 0 0 0 0 0 3.7900 0.2400 0.0000 C 0 0 0 0 0 0 4.7400 -0.0800 0.0000 C 0 0 0 0 0 0 4.9500 -1.0700 0.0000 C 0 0 0 0 0 0 4.1900 -1.7400 0.0000 C 0 0 0 0 0 0 3.2500 -1.4200 0.0000 C 0 0 0 0 0 0 3.5800 1.2200 0.0000 C 0 0 0 0 0 0 2.6300 1.5100 0.0000 C 0 0 0 0 0 0 1.9000 0.8500 0.0000 C 0 0 0 0 0 0 -1.5200 -1.3600 0.0000 N 0 0 0 0 0 0 -2.0900 -2.1600 0.0000 C 0 0 0 0 0 0 -3.0700 -2.0500 0.0000 C 0 0 0 0 0 0 -3.6600 -2.8300 0.0000 C 0 0 0 0 0 0 -3.2700 -3.7400 0.0000 C 0 0 0 0 0 0 -2.3100 -3.9000 0.0000 O 0 0 0 0 0 0 -3.8900 -4.5200 0.0000 O 0 0 0 0 0 0 -4.6200 -2.7000 0.0000 C 0 0 0 0 0 0 -5.0000 -1.8000 0.0000 C 0 0 0 0 0 0 -4.4200 -1.0200 0.0000 C 0 0 0 0 0 0 -3.4500 -1.1400 0.0000 C 0 0 0 0 0 0 -1.8500 -2.6900 0.0000 O 0 0 0 0 0 0 0.0300 0.3300 0.0000 C 0 0 0 0 0 0 0.6000 1.1100 0.0000 O 0 0 0 0 0 0 0.2400 2.0100 0.0000 C 0 0 0 0 0 0 -0.7500 2.1400 0.0000 C 0 0 0 0 0 0 -0.9500 0.4500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 28 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 15 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 14 15 2 0 16 17 1 0 17 18 1 0 17 27 2 0 18 19 1 0 18 26 1 0 19 20 1 0 19 23 1 0 20 21 1 0 20 22 2 0 23 24 1 0 24 25 2 0 25 26 1 0 28 29 1 0 28 32 2 0 29 30 1 0 30 31 1 0 M END > (7182) ST056504 > (7182) C25H23NO5S > (7182) 449.527374267578 > (7182) > (7182) 90 > (7182) F > (7182) 9 > (7182) MyriaScreenII > (7182) http://myriascreen.com/ > (7182) c1(c(NC(C2C(C(=O)O)CC=CC2)=O)scc1c1c2c(cccc2)ccc1)C(=O)OCC > (7182) 6-{N-[3-(ethoxycarbonyl)-4-naphthyl-2-thienyl]carbamoyl}cyclohex-3-enecarboxyl ic acid > (7182) 6 > (7182) 3 > (7182) 7 > (7182) -5.91338348388672 > (7182) 6.74339771270752 > (7182) 5 > (7182) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 1.4000 -5.1300 0.0000 C 0 0 0 0 0 0 1.5600 -5.6700 0.0000 C 0 0 0 0 0 0 1.1300 -6.8200 0.0000 C 0 0 0 0 0 0 1.9500 -7.3300 0.0000 C 0 0 0 0 0 0 0.9700 -6.3300 0.0000 C 0 0 0 0 0 0 -0.0800 -6.7100 0.0000 C 0 0 0 0 0 0 0.0500 -7.1800 0.0000 C 0 0 0 0 0 0 2.5400 -5.9100 0.0000 C 0 0 0 0 0 0 3.1700 -5.1300 0.0000 O 0 0 0 0 0 0 2.8400 -6.9100 0.0000 O 0 0 0 0 0 0 0.6200 -4.5000 0.0000 C 0 0 0 0 0 0 0.1200 -3.6300 0.0000 N 0 0 0 0 0 0 0.6300 -2.7700 0.0000 C 0 0 0 0 0 0 0.8200 -1.7800 0.0000 C 0 0 0 0 0 0 1.7600 -1.4500 0.0000 C 0 0 0 0 0 0 0.0600 -1.1300 0.0000 N 0 0 0 0 0 0 0.2400 -0.1500 0.0000 C 0 0 0 0 0 0 0.7700 0.7100 0.0000 C 0 0 0 0 0 0 0.7300 1.2700 0.0000 C 0 0 0 0 0 0 -0.0600 2.2100 0.0000 C 0 0 0 0 0 0 0.5500 2.9700 0.0000 C 0 0 0 0 0 0 -0.0400 1.7000 0.0000 C 0 0 0 0 0 0 -1.1600 1.7100 0.0000 C 0 0 0 0 0 0 -1.1900 2.1900 0.0000 C 0 0 0 0 0 0 1.5800 1.8200 0.0000 C 0 0 0 0 0 0 1.5300 2.8700 0.0000 O 0 0 0 0 0 0 2.4300 1.2900 0.0000 O 0 0 0 0 0 0 -0.3900 0.2900 0.0000 O 0 0 0 0 0 0 0.1700 -5.1100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 8 10 2 0 11 12 1 0 11 29 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 17 28 2 0 18 19 1 0 18 22 1 0 19 20 1 0 19 25 1 0 20 21 1 0 20 24 1 0 21 22 1 0 22 23 1 0 23 24 1 0 25 26 2 0 25 27 1 0 M END > (7183) ST056511 > (7183) C21H30N2O6 > (7183) 406.479064941406 > (7183) > (7183) 90 > (7183) G > (7183) 9 > (7183) MyriaScreenII > (7183) http://myriascreen.com/ > (7183) C(C1C(C2CC1CC2)C(=O)O)(=O)NCC(NC(C1C(C2CC1CC2)C(=O)O)=O)C > (7183) 3-(N-{2-[(3-carboxybicyclo[2.2.1]hept-2-yl)carbonylamino]-isopropyl}carbamoyl) bicyclo[2.2.1]heptane-2-carboxylic acid > (7183) 8 > (7183) 4 > (7183) 9 > (7183) -4.72217130661011 > (7183) 4.58513832092285 > (7183) 6 > (7183) 4 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 0.7500 0.5000 0.0000 C 0 0 0 0 0 0 1.2600 -0.3700 0.0000 N 0 0 0 0 0 0 2.2500 -0.3700 0.0000 C 0 0 0 0 0 0 3.2500 -0.3700 0.0000 C 0 0 0 0 0 0 2.2500 0.6300 0.0000 C 0 0 0 0 0 0 2.2500 -1.3700 0.0000 C 0 0 0 0 0 0 -0.2500 0.5000 0.0000 C 0 0 0 0 0 0 -0.7400 1.3700 0.0000 C 0 0 0 0 0 0 -1.7400 1.3700 0.0000 C 0 0 0 0 0 0 -2.2500 0.5000 0.0000 C 0 0 0 0 0 0 -1.7400 -0.3700 0.0000 C 0 0 0 0 0 0 -0.7400 -0.3700 0.0000 C 0 0 0 0 0 0 -3.2500 0.4900 0.0000 Cl 0 0 0 0 0 0 1.2600 1.3700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 14 2 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 M END > (7184) ST056533 > (7184) C11H14ClNO > (7184) 211.690994262695 > (7184) > (7184) 90 > (7184) H > (7184) 9 > (7184) MyriaScreenII > (7184) http://myriascreen.com/ > (7184) C(NC(C)(C)C)(c1ccc(cc1)Cl)=O > (7184) N-(tert-butyl)(4-chlorophenyl)carboxamide > (7184) 2 > (7184) 4 > (7184) 0 > (7184) -3.95180439949036 > (7184) 3.66532921791077 > (7184) 1 > (7184) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 36 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.4900 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5100 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0100 0.0000 C 0 0 0 0 0 0 -1.2900 -0.5100 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.9900 0.0000 C 0 0 0 0 0 0 -2.1700 1.9900 0.0000 C 0 0 0 0 0 0 -1.3000 2.5000 0.0000 N 0 0 0 0 0 0 -0.4400 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 1.0100 0.0000 C 0 0 0 0 0 0 2.1600 0.5100 0.0000 C 0 0 0 0 0 0 3.0300 1.0100 0.0000 C 0 0 0 0 0 0 3.0200 2.0200 0.0000 C 0 0 0 0 0 0 2.1500 2.5100 0.0000 C 0 0 0 0 0 0 3.9000 0.5200 0.0000 Cl 0 0 0 0 0 0 -3.0400 2.4900 0.0000 O 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0100 0.0000 C 0 0 0 0 0 0 -2.1600 -2.0100 0.0000 C 0 0 0 0 0 0 -3.0300 -2.5100 0.0000 O 0 0 0 0 0 0 -1.3000 -2.5100 0.0000 N 0 0 0 0 0 0 -0.4400 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.4900 0.0000 C 0 0 0 0 0 0 1.3000 -1.9900 0.0000 C 0 0 0 0 0 0 2.1600 -2.4800 0.0000 C 0 0 0 0 0 0 3.0200 -1.9700 0.0000 C 0 0 0 0 0 0 3.0100 -0.9700 0.0000 C 0 0 0 0 0 0 2.1400 -0.4800 0.0000 C 0 0 0 0 0 0 1.2800 -0.9900 0.0000 C 0 0 0 0 0 0 3.8800 -0.4600 0.0000 Cl 0 0 0 0 0 0 -3.9000 -1.0100 0.0000 C 0 0 0 0 0 0 -3.8900 0.9900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 34 1 0 2 3 1 0 2 33 1 0 3 4 2 0 3 21 1 0 4 5 1 0 4 20 1 0 5 6 2 0 5 19 1 0 6 7 1 0 7 8 1 0 7 18 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 31 1 0 27 28 1 0 28 29 2 0 29 30 1 0 29 32 1 0 30 31 2 0 M END > (7185) ST056552 > (7185) C28H30Cl2N2O2 > (7185) 497.4638671875 > (7185) > (7185) 90 > (7185) A > (7185) 10 > (7185) MyriaScreenII > (7185) http://myriascreen.com/ > (7185) c1(c(C(NCCc2ccc(cc2)Cl)=O)c(C)c(C)c(c1C)C(=O)NCCc1ccc(cc1)Cl)C > (7185) N-[2-(4-chlorophenyl)ethyl](4-{N-[2-(4-chlorophenyl)ethyl]carbamoyl}-2,3,5,6-t etramethylphenyl)carboxamide > (7185) 4 > (7185) 3 > (7185) 4 > (7185) -6.87014245986938 > (7185) 8.86121463775635 > (7185) 2 > (7185) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 0.8300 0.9900 0.0000 C 0 0 0 0 0 0 0.9300 1.9800 0.0000 C 0 0 0 0 0 0 0.0200 2.3900 0.0000 C 0 0 0 0 0 0 -0.6500 1.6500 0.0000 C 0 0 0 0 0 0 -0.1500 0.7900 0.0000 S 0 0 0 0 0 0 -1.6400 1.8500 0.0000 C 0 0 0 0 0 0 -1.9500 2.8100 0.0000 C 0 0 0 0 0 0 -1.2700 3.5600 0.0000 C 0 0 0 0 0 0 -0.2900 3.3500 0.0000 C 0 0 0 0 0 0 1.7900 2.4800 0.0000 C 0 0 0 0 0 0 1.7900 3.4800 0.0000 O 0 0 0 0 0 0 2.6500 1.9900 0.0000 O 0 0 0 0 0 0 2.6600 0.9900 0.0000 C 0 0 0 0 0 0 3.5200 0.4900 0.0000 C 0 0 0 0 0 0 1.5700 0.3200 0.0000 N 0 0 0 0 0 0 1.3600 -0.6500 0.0000 C 0 0 0 0 0 0 0.4100 -0.9600 0.0000 O 0 0 0 0 0 0 2.1000 -1.3200 0.0000 C 0 0 0 0 0 0 1.8900 -2.3000 0.0000 S 0 0 0 0 0 0 0.9400 -2.6000 0.0000 C 0 0 0 0 0 0 0.1300 -2.0200 0.0000 O 0 0 0 0 0 0 -0.6800 -2.6000 0.0000 C 0 0 0 0 0 0 -0.3700 -3.5600 0.0000 N 0 0 0 0 0 0 0.6300 -3.5600 0.0000 N 0 0 0 0 0 0 -1.6300 -2.3000 0.0000 C 0 0 0 0 0 0 -2.3600 -2.9600 0.0000 C 0 0 0 0 0 0 -3.3100 -2.6600 0.0000 C 0 0 0 0 0 0 -3.5200 -1.6800 0.0000 N 0 0 0 0 0 0 -2.7800 -1.0100 0.0000 C 0 0 0 0 0 0 -1.8300 -1.3200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 2 0 22 25 1 0 23 24 1 0 25 26 1 0 25 30 2 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 M END > (7186) ST056576 > (7186) C20H20N4O4S2 > (7186) 444.535369873047 > (7186) > (7186) 90 > (7186) B > (7186) 10 > (7186) MyriaScreenII > (7186) http://myriascreen.com/ > (7186) c1(c(c2CCCCc2s1)C(=O)OCC)NC(=O)CSc1oc(c2ccncc2)nn1 > (7186) ethyl 2-[2-(5-(4-pyridyl)-1,3,4-oxadiazol-2-ylthio)acetylamino]-4,5,6,7-tetrah ydrobenzo[b]thiophene-3-carboxylate > (7186) 8 > (7186) 4 > (7186) 6 > (7186) -5.04969263076782 > (7186) 3.92254972457886 > (7186) 4 > (7186) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -3.7700 -0.2400 0.0000 N 0 0 0 0 0 0 -2.9600 0.3300 0.0000 C 0 0 0 0 0 0 -3.2300 1.2900 0.0000 C 0 0 0 0 0 0 -4.2300 1.3100 0.0000 S 0 0 0 0 0 0 -4.5700 0.3700 0.0000 C 0 0 0 0 0 0 -5.5300 0.0900 0.0000 C 0 0 0 0 0 0 -2.0200 -0.0100 0.0000 C 0 0 0 0 0 0 -1.8300 -0.9900 0.0000 C 0 0 0 0 0 0 -0.8900 -1.3100 0.0000 C 0 0 0 0 0 0 -0.1300 -0.6600 0.0000 C 0 0 0 0 0 0 0.8200 -0.9900 0.0000 C 0 0 0 0 0 0 1.5800 -0.3300 0.0000 N 0 0 0 0 0 0 2.5200 -0.6600 0.0000 C 0 0 0 0 0 0 3.2700 -0.0100 0.0000 C 0 0 0 0 0 0 4.2200 -0.3300 0.0000 C 0 0 0 0 0 0 4.9700 0.3300 0.0000 C 0 0 0 0 0 0 4.7800 1.3100 0.0000 C 0 0 0 0 0 0 3.8200 1.6300 0.0000 C 0 0 0 0 0 0 3.0700 0.9700 0.0000 C 0 0 0 0 0 0 2.1200 1.2900 0.0000 C 0 0 0 0 0 0 5.5300 1.9700 0.0000 Cl 0 0 0 0 0 0 4.4100 -1.3100 0.0000 Cl 0 0 0 0 0 0 1.0100 -1.9700 0.0000 O 0 0 0 0 0 0 -0.3200 0.3200 0.0000 C 0 0 0 0 0 0 -1.2600 0.6500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 2 0 7 25 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 24 1 0 11 12 1 0 11 23 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 22 1 0 16 17 2 0 17 18 1 0 17 21 1 0 18 19 2 0 19 20 1 0 24 25 2 0 M END > (7187) ST057405 > (7187) C19H16Cl2N2OS > (7187) 391.3203125 > (7187) > (7187) 90 > (7187) C > (7187) 10 > (7187) MyriaScreenII > (7187) http://myriascreen.com/ > (7187) n1c(csc1C)c1ccc(C(NCc2c(cc(cc2C)Cl)Cl)=O)cc1 > (7187) N-[(2,4-dichloro-6-methylphenyl)methyl][4-(2-methyl(1,3-thiazol-4-yl))phenyl]c arboxamide > (7187) 3 > (7187) 4 > (7187) 2 > (7187) -5.42826652526855 > (7187) 5.91420745849609 > (7187) 1 > (7187) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 2.9200 0.5200 0.0000 S 0 0 0 0 0 0 2.3400 -0.2900 0.0000 C 0 0 0 0 0 0 1.3900 0.0200 0.0000 C 0 0 0 0 0 0 1.3800 1.0100 0.0000 C 0 0 0 0 0 0 2.3300 1.3200 0.0000 C 0 0 0 0 0 0 0.5700 1.5900 0.0000 N 0 0 0 0 0 0 -0.3400 1.1800 0.0000 C 0 0 0 0 0 0 -1.1500 1.7600 0.0000 C 0 0 0 0 0 0 -2.0600 1.3400 0.0000 C 0 0 0 0 0 0 -2.8700 1.9200 0.0000 C 0 0 0 0 0 0 -2.7800 2.9200 0.0000 C 0 0 0 0 0 0 -1.8700 3.3400 0.0000 C 0 0 0 0 0 0 -1.0600 2.7600 0.0000 C 0 0 0 0 0 0 -3.6000 3.5000 0.0000 C 0 0 0 0 0 0 -3.7800 1.5000 0.0000 Cl 0 0 0 0 0 0 -0.4400 0.1800 0.0000 O 0 0 0 0 0 0 0.5300 -0.4900 0.0000 N 0 0 0 0 0 0 0.5300 -1.4900 0.0000 C 0 0 0 0 0 0 -0.3400 -2.0000 0.0000 C 0 0 0 0 0 0 -1.2100 -1.5000 0.0000 C 0 0 0 0 0 0 -2.0700 -2.0000 0.0000 C 0 0 0 0 0 0 -2.0700 -3.0000 0.0000 C 0 0 0 0 0 0 -1.2100 -3.5000 0.0000 C 0 0 0 0 0 0 -0.3400 -3.0000 0.0000 C 0 0 0 0 0 0 -2.9400 -3.5000 0.0000 C 0 0 0 0 0 0 -2.9300 -1.5000 0.0000 Cl 0 0 0 0 0 0 1.3900 -1.9900 0.0000 O 0 0 0 0 0 0 3.7800 1.0300 0.0000 O 0 0 0 0 0 0 3.6300 -0.1800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 28 2 0 1 29 2 0 2 3 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 11 14 1 0 12 13 1 0 17 18 1 0 18 19 1 0 18 27 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 22 25 1 0 23 24 2 0 M END > (7188) ST057411 > (7188) C20H20Cl2N2O4S > (7188) 455.361267089844 > (7188) > (7188) 90 > (7188) D > (7188) 10 > (7188) MyriaScreenII > (7188) http://myriascreen.com/ > (7188) S1(CC(NC(c2cc(c(C)cc2)Cl)=O)C(C1)NC(c1cc(c(C)cc1)Cl)=O)(=O)=O > (7188) (3-chloro-4-methylphenyl)-N-{4-[(3-chloro-4-methylphenyl)carbonylamino]-1,1-di oxothiolan-3-yl}carboxamide > (7188) 6 > (7188) 4 > (7188) 4 > (7188) -4.78009080886841 > (7188) 3.27686738967896 > (7188) 4 > (7188) 2 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 -1.5000 0.7700 0.0000 C 0 0 0 0 0 0 -1.0000 -0.1000 0.0000 C 0 0 0 0 0 0 0.0000 -0.1000 0.0000 C 0 0 0 0 0 0 0.3100 -1.0500 0.0000 N 0 0 0 0 0 0 -0.5000 -1.6400 0.0000 O 0 0 0 0 0 0 -1.3100 -1.0500 0.0000 N 0 0 0 0 0 0 0.5000 0.7700 0.0000 N 0 0 0 0 0 0 0.0000 1.6400 0.0000 O 0 0 0 0 0 0 1.5000 0.7700 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 6 2 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 1 0 7 9 2 0 M CHG 2 7 1 8 -1 M END > (7189) ST057518 > (7189) C3H3N3O3 > (7189) 129.075241088867 > (7189) > (7189) 90 > (7189) E > (7189) 10 > (7189) MyriaScreenII > (7189) http://myriascreen.com/ > (7189) Cc1nonc1[N+]([O-])=O > (7189) 3-methyl-4-nitro-1,2,5-oxadiazole > (7189) 6 > (7189) 4 > (7189) 0 > (7189) -2.41176390647888 > (7189) 0.253459692001343 > (7189) 3 > (7189) 0 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -2.3000 -3.1200 0.0000 N 0 0 0 0 0 0 -3.3400 -3.2500 0.0000 N 0 0 0 0 0 0 -3.5000 -4.2500 0.0000 C 0 0 0 0 0 0 -2.6100 -4.7100 0.0000 C 0 0 0 0 0 0 -1.8800 -4.0300 0.0000 C 0 0 0 0 0 0 -0.9000 -4.2200 0.0000 C 0 0 0 0 0 0 -2.5100 -5.7200 0.0000 Cl 0 0 0 0 0 0 -4.4400 -4.6900 0.0000 C 0 0 0 0 0 0 -1.7000 -2.2900 0.0000 C 0 0 0 0 0 0 -2.1000 -1.3800 0.0000 C 0 0 0 0 0 0 -1.5100 -0.5400 0.0000 C 0 0 0 0 0 0 -1.9200 0.4000 0.0000 C 0 0 0 0 0 0 -1.2800 1.2600 0.0000 C 0 0 0 0 0 0 -1.6700 2.1200 0.0000 O 0 0 0 0 0 0 -0.3000 1.2600 0.0000 N 0 0 0 0 0 0 0.2300 2.0900 0.0000 C 0 0 0 0 0 0 -0.2200 2.9700 0.0000 C 0 0 0 0 0 0 0.3000 3.7900 0.0000 C 0 0 0 0 0 0 1.2900 3.7500 0.0000 C 0 0 0 0 0 0 1.8000 4.6600 0.0000 C 0 0 0 0 0 0 2.7700 4.7100 0.0000 N 0 0 0 0 0 0 3.2100 5.5800 0.0000 C 0 0 0 0 0 0 4.1800 5.6400 0.0000 C 0 0 0 0 0 0 4.7100 4.8200 0.0000 C 0 0 0 0 0 0 4.2800 3.9500 0.0000 C 0 0 0 0 0 0 3.3100 3.9000 0.0000 C 0 0 0 0 0 0 1.7400 2.8900 0.0000 C 0 0 0 0 0 0 1.2100 2.0500 0.0000 C 0 0 0 0 0 0 -2.9000 0.5200 0.0000 C 0 0 0 0 0 0 -3.5200 -0.3200 0.0000 C 0 0 0 0 0 0 -3.1100 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 7 1 0 5 6 1 0 9 10 1 0 10 11 2 0 10 31 1 0 11 12 1 0 12 13 1 0 12 29 2 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 16 28 2 0 17 18 2 0 18 19 1 0 19 20 1 0 19 27 2 0 20 21 1 0 21 22 1 0 21 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 27 28 1 0 29 30 1 0 30 31 2 0 M END > (7190) ST057624 > (7190) C25H29ClN4O > (7190) 436.984313964844 > (7190) > (7190) 90 > (7190) F > (7190) 10 > (7190) MyriaScreenII > (7190) http://myriascreen.com/ > (7190) n1(nc(C)c(c1C)Cl)Cc1cc(C(=O)Nc2ccc(CN3CCCCC3)cc2)ccc1 > (7190) {3-[(4-chloro-3,5-dimethylpyrazolyl)methyl]phenyl}-N-[4-(piperidylmethyl)pheny l]carboxamide > (7190) 5 > (7190) 3 > (7190) 3 > (7190) -6.13221120834351 > (7190) 7.04044342041016 > (7190) 1 > (7190) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 4.0200 2.8400 0.0000 C 0 0 0 0 0 0 3.0400 3.0400 0.0000 N 0 0 0 0 0 0 2.9300 4.0400 0.0000 N 0 0 0 0 0 0 3.8400 4.4500 0.0000 N 0 0 0 0 0 0 4.5100 3.7100 0.0000 N 0 0 0 0 0 0 4.4200 1.9300 0.0000 N 0 0 0 0 0 0 3.8400 1.1200 0.0000 N 0 0 0 0 0 0 3.2500 0.3100 0.0000 C 0 0 0 0 0 0 2.2600 0.4100 0.0000 C 0 0 0 0 0 0 1.5900 -0.3300 0.0000 O 0 0 0 0 0 0 0.6800 0.0700 0.0000 C 0 0 0 0 0 0 0.7800 1.0700 0.0000 C 0 0 0 0 0 0 1.7600 1.2700 0.0000 C 0 0 0 0 0 0 -0.1800 -0.4400 0.0000 C 0 0 0 0 0 0 -0.1800 -1.4400 0.0000 C 0 0 0 0 0 0 -1.0500 -1.9400 0.0000 C 0 0 0 0 0 0 -1.0500 -2.9500 0.0000 C 0 0 0 0 0 0 -1.9200 -3.4500 0.0000 O 0 0 0 0 0 0 -2.7800 -2.9500 0.0000 C 0 0 0 0 0 0 -3.6500 -3.4500 0.0000 C 0 0 0 0 0 0 -4.5100 -2.9500 0.0000 C 0 0 0 0 0 0 -3.6500 -4.4500 0.0000 C 0 0 0 0 0 0 -0.1800 -3.4500 0.0000 O 0 0 0 0 0 0 -1.9200 -1.4400 0.0000 C 0 0 0 0 0 0 -1.9200 -0.4400 0.0000 C 0 0 0 0 0 0 -1.0500 0.0600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 14 26 2 0 15 16 2 0 16 17 1 0 16 24 1 0 17 18 1 0 17 23 2 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 24 25 2 0 25 26 1 0 M END > (7191) ST057679 > (7191) C17H18N6O3 > (7191) 354.368560791016 > (7191) > (7191) 90 > (7191) G > (7191) 10 > (7191) MyriaScreenII > (7191) http://myriascreen.com/ > (7191) c1(nnn[nH]1)N =C\c1oc(c2cc(C(OCC(C)C)=O)ccc2)cc1 > (7191) 2-methylpropyl 3-{5-[(1E)-2-(1H-1,2,3,4-tetraazol-5-ylamino)-2-azavinyl]-2-fur yl}benzoate > (7191) 9 > (7191) 4 > (7191) 7 > (7191) -4.49806547164917 > (7191) 3.98641991615295 > (7191) 3 > (7191) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 0.5500 -0.2400 0.0000 N 0 0 0 0 0 0 1.4600 -0.6500 0.0000 C 0 0 0 0 0 0 1.6600 -1.6300 0.0000 S 0 0 0 0 0 0 2.6600 -1.7400 0.0000 C 0 0 0 0 0 0 3.0700 -0.8300 0.0000 C 0 0 0 0 0 0 2.3300 -0.1500 0.0000 N 0 0 0 0 0 0 4.0500 -0.6200 0.0000 C 0 0 0 0 0 0 3.1500 -2.6000 0.0000 C 0 0 0 0 0 0 2.6500 -3.4700 0.0000 O 0 0 0 0 0 0 4.1500 -2.6100 0.0000 O 0 0 0 0 0 0 4.6500 -3.4800 0.0000 C 0 0 0 0 0 0 5.6500 -3.4800 0.0000 C 0 0 0 0 0 0 0.3400 0.7400 0.0000 C 0 0 0 0 0 0 -0.6500 0.8500 0.0000 C 0 0 0 0 0 0 -1.0600 -0.0600 0.0000 C 0 0 0 0 0 0 -0.3200 -0.7400 0.0000 N 0 0 0 0 0 0 -2.0400 -0.2600 0.0000 C 0 0 0 0 0 0 -1.1400 1.7100 0.0000 C 0 0 0 0 0 0 -2.1400 1.7200 0.0000 C 0 0 0 0 0 0 -2.6400 2.6000 0.0000 C 0 0 0 0 0 0 -3.6300 2.6000 0.0000 C 0 0 0 0 0 0 -4.1400 1.7400 0.0000 C 0 0 0 0 0 0 -3.6500 0.8700 0.0000 C 0 0 0 0 0 0 -2.6500 0.8600 0.0000 C 0 0 0 0 0 0 -5.1400 1.7500 0.0000 O 0 0 0 0 0 0 -5.6500 0.8900 0.0000 C 0 0 0 0 0 0 -4.1300 3.4700 0.0000 O 0 0 0 0 0 0 -5.1300 3.4800 0.0000 C 0 0 0 0 0 0 1.0200 1.4800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 16 1 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 13 29 2 0 14 15 1 0 14 18 2 0 15 16 2 0 15 17 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 21 27 1 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 1 0 27 28 1 0 M END > (7192) ST058279 > (7192) C20H21N3O5S > (7192) 415.469970703125 > (7192) > (7192) 90 > (7192) H > (7192) 10 > (7192) MyriaScreenII > (7192) http://myriascreen.com/ > (7192) N1(c2sc(C(=O)OCC)c(n2)C)C(/C(=C\c2cc(OC)c(cc2)OC)C(=N1)C)=O > (7192) ethyl 2-{4-[(3,4-dimethoxyphenyl)methylene]-3-methyl-5-oxo(1,2-diazolinyl)}-4- methyl-1,3-thiazole-5-carboxylate > (7192) 8 > (7192) 4 > (7192) 6 > (7192) -4.7884407043457 > (7192) 3.15523791313171 > (7192) 5 > (7192) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.0200 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.4900 0.0000 C 0 0 0 0 0 0 0.8700 -1.5100 0.0000 O 0 0 0 0 0 0 1.7600 0.0000 0.0000 C 0 0 0 0 0 0 2.6100 -0.4900 0.0000 C 0 0 0 0 0 0 -0.0200 0.9900 0.0000 C 0 0 0 0 0 0 -0.8700 1.4800 0.0000 C 0 0 0 0 0 0 -1.7300 0.9900 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.4900 0.0000 C 0 0 0 0 0 0 -2.6100 -0.4900 0.0000 N 0 0 0 0 0 0 0.8700 1.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 2 0 2 4 1 0 4 5 1 0 6 7 1 0 6 12 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > (7193) ST058447 > (7193) C9H11NO2 > (7193) 165.191879272461 > (7193) > (7193) 90 > (7193) A > (7193) 11 > (7193) MyriaScreenII > (7193) http://myriascreen.com/ > (7193) c1(C(=O)CC)c(ccc(c1)N)O > (7193) 1-(5-amino-2-hydroxyphenyl)propan-1-one > (7193) 3 > (7193) 4 > (7193) 3 > (7193) -2.81732702255249 > (7193) 0.919043600559235 > (7193) 2 > (7193) 3 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 1.5500 -0.0200 0.0000 C 0 0 0 0 0 0 2.5000 0.2200 0.0000 C 0 0 0 0 0 0 3.0500 -0.6100 0.0000 C 0 0 0 0 0 0 2.4300 -1.3800 0.0000 C 0 0 0 0 0 0 2.7800 -2.2800 0.0000 C 0 0 0 0 0 0 3.8000 -2.4500 0.0000 C 0 0 0 0 0 0 4.4100 -1.6600 0.0000 C 0 0 0 0 0 0 4.0500 -0.7400 0.0000 C 0 0 0 0 0 0 1.4900 -1.0200 0.0000 S 0 0 0 0 0 0 2.8700 1.1800 0.0000 C 0 0 0 0 0 0 3.8600 1.3500 0.0000 O 0 0 0 0 0 0 4.2100 2.2500 0.0000 C 0 0 0 0 0 0 5.1900 2.4500 0.0000 C 0 0 0 0 0 0 2.2300 1.9500 0.0000 O 0 0 0 0 0 0 0.7600 0.6100 0.0000 N 0 0 0 0 0 0 -0.2400 0.6100 0.0000 C 0 0 0 0 0 0 -1.2900 0.8700 0.0000 C 0 0 0 0 0 0 -2.7900 0.3600 0.0000 C 0 0 0 0 0 0 -3.4700 -0.2900 0.0000 C 0 0 0 0 0 0 -4.4600 -0.0400 0.0000 C 0 0 0 0 0 0 -5.1900 -0.7400 0.0000 C 0 0 0 0 0 0 -4.9100 -1.7300 0.0000 C 0 0 0 0 0 0 -3.9400 -2.0000 0.0000 C 0 0 0 0 0 0 -3.1900 -1.2600 0.0000 C 0 0 0 0 0 0 -4.7600 0.8500 0.0000 Cl 0 0 0 0 0 0 -3.0000 1.1500 0.0000 N 0 0 0 0 0 0 -2.4600 1.8600 0.0000 O 0 0 0 0 0 0 -1.5300 1.6300 0.0000 C 0 0 0 0 0 0 -1.2600 2.3900 0.0000 C 0 0 0 0 0 0 -0.4100 -0.4500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 9 1 0 1 15 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 1 0 15 16 1 0 16 17 1 0 16 30 2 0 17 18 1 0 17 28 2 0 18 19 1 0 18 26 2 0 19 20 2 0 19 24 1 0 20 21 1 0 20 25 1 0 21 22 2 0 22 23 1 0 23 24 2 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > (7194) ST058669 > (7194) C22H21ClN2O4S > (7194) 444.938507080078 > (7194) > (7194) 90 > (7194) B > (7194) 11 > (7194) MyriaScreenII > (7194) http://myriascreen.com/ > (7194) c1(c(c2CCCCc2s1)C(=O)OCC)NC(c1c(noc1C)c1c(Cl)cccc1)=O > (7194) ethyl 2-{[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonylamino}-4,5,6,7-tetr ahydrobenzo[b]thiophene-3-carboxylate > (7194) 6 > (7194) 4 > (7194) 5 > (7194) -5.64591264724731 > (7194) 5.93783617019653 > (7194) 4 > (7194) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.1600 0.3800 0.0000 C 0 0 0 0 0 0 -1.9400 -0.2300 0.0000 C 0 0 0 0 0 0 -2.7200 0.3600 0.0000 N 0 0 0 0 0 0 -2.4300 1.3400 0.0000 O 0 0 0 0 0 0 -1.4900 1.3300 0.0000 C 0 0 0 0 0 0 -0.9200 2.1800 0.0000 C 0 0 0 0 0 0 -2.3800 -1.0600 0.0000 C 0 0 0 0 0 0 -3.4100 -1.0800 0.0000 C 0 0 0 0 0 0 -3.9400 -0.2600 0.0000 Cl 0 0 0 0 0 0 -3.8600 -1.9200 0.0000 C 0 0 0 0 0 0 -3.3500 -2.8000 0.0000 C 0 0 0 0 0 0 -2.3300 -2.7900 0.0000 C 0 0 0 0 0 0 -1.8800 -1.9000 0.0000 C 0 0 0 0 0 0 -0.1700 0.0700 0.0000 C 0 0 0 0 0 0 0.8300 0.0700 0.0000 N 0 0 0 0 0 0 1.6400 0.7000 0.0000 C 0 0 0 0 0 0 2.5200 0.2100 0.0000 C 0 0 0 0 0 0 3.4800 0.4900 0.0000 C 0 0 0 0 0 0 3.9400 1.3800 0.0000 C 0 0 0 0 0 0 3.6600 2.3300 0.0000 C 0 0 0 0 0 0 2.8000 2.8000 0.0000 C 0 0 0 0 0 0 1.8500 2.5100 0.0000 C 0 0 0 0 0 0 1.3500 1.6400 0.0000 C 0 0 0 0 0 0 -0.3300 -1.0300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 14 24 2 0 15 16 1 0 16 17 1 0 16 23 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (7195) ST058677 > (7195) C19H23ClN2O2 > (7195) 346.856597900391 > (7195) > (7195) 90 > (7195) C > (7195) 11 > (7195) MyriaScreenII > (7195) http://myriascreen.com/ > (7195) c1(c(noc1C)c1c(Cl)cccc1)C(NC1CCCCCCC1)=O > (7195) [3-(2-chlorophenyl)-5-methylisoxazol-4-yl]-N-cyclooctylcarboxamide > (7195) 4 > (7195) 4 > (7195) 3 > (7195) -5.2023606300354 > (7195) 5.69177007675171 > (7195) 2 > (7195) 1 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 0.8100 -0.2500 0.0000 C 0 0 0 0 0 0 -0.0600 0.2500 0.0000 C 0 0 0 0 0 0 -0.3700 1.2000 0.0000 C 0 0 0 0 0 0 -1.3700 1.2000 0.0000 C 0 0 0 0 0 0 -1.6800 0.2500 0.0000 N 0 0 0 0 0 0 -0.8700 -0.3400 0.0000 N 0 0 0 0 0 0 1.6800 0.2500 0.0000 O 0 0 0 0 0 0 1.6800 1.2500 0.0000 C 0 0 0 0 0 0 0.8100 -1.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 9 2 0 2 3 1 0 2 6 2 0 3 4 2 0 4 5 1 0 5 6 1 0 7 8 1 0 M END > (7196) ST058707 > (7196) C5H6N2O2 > (7196) 126.114921569824 > (7196) > (7196) 90 > (7196) D > (7196) 11 > (7196) MyriaScreenII > (7196) http://myriascreen.com/ > (7196) C(OC)(=O)c1cc[nH]n1 > (7196) methyl pyrazole-3-carboxylate > (7196) 4 > (7196) 4 > (7196) 2 > (7196) -2.40590023994446 > (7196) 0.29214072227478 > (7196) 2 > (7196) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.1000 -0.0100 0.0000 C 0 0 0 0 0 0 -2.6900 -0.8300 0.0000 S 0 0 0 0 0 0 -3.6500 -0.5200 0.0000 C 0 0 0 0 0 0 -3.6500 0.4900 0.0000 C 0 0 0 0 0 0 -2.6900 0.8000 0.0000 C 0 0 0 0 0 0 -2.3900 1.7400 0.0000 Cl 0 0 0 0 0 0 -4.5100 0.9800 0.0000 C 0 0 0 0 0 0 -5.3800 0.4900 0.0000 C 0 0 0 0 0 0 -5.3800 -0.5200 0.0000 C 0 0 0 0 0 0 -4.5100 -1.0200 0.0000 C 0 0 0 0 0 0 -1.1000 -0.0100 0.0000 C 0 0 0 0 0 0 -0.6000 -0.8800 0.0000 N 0 0 0 0 0 0 0.4000 -0.8800 0.0000 C 0 0 0 0 0 0 0.8900 -1.7400 0.0000 C 0 0 0 0 0 0 1.8900 -1.7400 0.0000 C 0 0 0 0 0 0 2.3900 -0.8800 0.0000 C 0 0 0 0 0 0 3.3900 -0.8800 0.0000 C 0 0 0 0 0 0 3.8800 0.0000 0.0000 C 0 0 0 0 0 0 4.8800 0.0000 0.0000 C 0 0 0 0 0 0 5.3800 0.8700 0.0000 C 0 0 0 0 0 0 4.8700 1.7300 0.0000 N 0 0 0 0 0 0 3.8600 1.7200 0.0000 C 0 0 0 0 0 0 3.3700 0.8500 0.0000 C 0 0 0 0 0 0 1.8800 -0.0100 0.0000 C 0 0 0 0 0 0 0.8900 -0.0200 0.0000 C 0 0 0 0 0 0 -0.6000 0.8500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 11 1 0 2 3 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 26 2 0 12 13 1 0 13 14 2 0 13 25 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 24 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 25 2 0 M END > (7197) ST058735 > (7197) C21H15ClN2OS > (7197) 378.881683349609 > (7197) > (7197) 90 > (7197) E > (7197) 11 > (7197) MyriaScreenII > (7197) http://myriascreen.com/ > (7197) c1(sc2ccccc2c1Cl)C(Nc1ccc(cc1)Cc1ccncc1)=O > (7197) (3-chlorobenzo[b]thiophen-2-yl)-N-[4-(4-pyridylmethyl)phenyl]carboxamide > (7197) 3 > (7197) 4 > (7197) 1 > (7197) -5.31534147262573 > (7197) 5.3659782409668 > (7197) 1 > (7197) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 1.2700 1.6100 0.0000 C 0 0 0 0 0 0 0.2900 1.4100 0.0000 O 0 0 0 0 0 0 1.9300 0.8600 0.0000 N 0 0 0 0 0 0 1.6100 -0.0900 0.0000 C 0 0 0 0 0 0 0.6300 -0.2900 0.0000 C 0 0 0 0 0 0 0.3100 -1.2300 0.0000 C 0 0 0 0 0 0 0.9700 -1.9900 0.0000 C 0 0 0 0 0 0 1.9600 -1.7900 0.0000 C 0 0 0 0 0 0 2.2800 -0.8400 0.0000 C 0 0 0 0 0 0 3.2600 -0.6400 0.0000 C 0 0 0 0 0 0 0.6600 -2.9400 0.0000 C 0 0 0 0 0 0 -0.3300 -3.1400 0.0000 C 0 0 0 0 0 0 -0.9900 -2.3800 0.0000 C 0 0 0 0 0 0 -1.9700 -2.5800 0.0000 C 0 0 0 0 0 0 -2.2800 -3.5300 0.0000 C 0 0 0 0 0 0 -1.6100 -4.2800 0.0000 C 0 0 0 0 0 0 -0.6400 -4.0800 0.0000 C 0 0 0 0 0 0 -3.2600 -3.7900 0.0000 Cl 0 0 0 0 0 0 1.3200 -3.6900 0.0000 C 0 0 0 0 0 0 1.9800 -4.4300 0.0000 N 0 0 0 0 0 0 -0.6600 -1.4900 0.0000 Cl 0 0 0 0 0 0 1.5900 2.5500 0.0000 C 0 0 0 0 0 0 2.5700 2.7400 0.0000 C 0 0 0 0 0 0 2.8900 3.6800 0.0000 C 0 0 0 0 0 0 2.2300 4.4300 0.0000 C 0 0 0 0 0 0 1.2600 4.2400 0.0000 C 0 0 0 0 0 0 0.9300 3.2900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 22 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 21 1 0 7 8 1 0 7 11 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 19 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 3 0 22 23 1 0 22 27 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (7198) ST058855 > (7198) C22H22Cl2N2O > (7198) 401.3349609375 > (7198) > (7198) 90 > (7198) F > (7198) 11 > (7198) MyriaScreenII > (7198) http://myriascreen.com/ > (7198) C(=O)(Nc1c(cc(C(C#N)c2ccc(cc2)Cl)c(Cl)c1)C)C1CCCCC1 > (7198) N-{5-chloro-4-[(4-chlorophenyl)cyanomethyl]-2-methylphenyl}cyclohexylcarboxami de > (7198) 3 > (7198) 3 > (7198) 2 > (7198) -5.9190526008606 > (7198) 7.33848190307617 > (7198) 1 > (7198) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 1.4200 -1.6700 0.0000 N 0 0 0 0 0 0 2.0000 -0.8700 0.0000 C 0 0 0 0 0 0 1.4200 -0.0600 0.0000 C 0 0 0 0 0 0 0.4600 -0.3700 0.0000 C 0 0 0 0 0 0 0.4600 -1.3700 0.0000 C 0 0 0 0 0 0 -0.4000 -1.8700 0.0000 C 0 0 0 0 0 0 -1.2700 -1.3700 0.0000 C 0 0 0 0 0 0 -1.2700 -0.3700 0.0000 C 0 0 0 0 0 0 -0.4000 0.1400 0.0000 C 0 0 0 0 0 0 -2.1400 0.1400 0.0000 O 0 0 0 0 0 0 -3.0000 -0.3700 0.0000 C 0 0 0 0 0 0 1.9100 0.8100 0.0000 C 0 0 0 0 0 0 1.4200 1.6800 0.0000 C 0 0 0 0 0 0 1.9100 2.5400 0.0000 N 0 0 0 0 0 0 1.4200 3.4100 0.0000 C 0 0 0 0 0 0 1.9100 4.2700 0.0000 N 0 0 0 0 0 0 1.4100 5.1400 0.0000 C 0 0 0 0 0 0 0.4100 5.1400 0.0000 C 0 0 0 0 0 0 -0.0900 6.0100 0.0000 Cl 0 0 0 0 0 0 -0.0900 4.2700 0.0000 C 0 0 0 0 0 0 0.4100 3.4100 0.0000 C 0 0 0 0 0 0 0.4100 1.6800 0.0000 O 0 0 0 0 0 0 3.0000 -0.8700 0.0000 C 0 0 0 0 0 0 1.9100 -2.5400 0.0000 C 0 0 0 0 0 0 1.4200 -3.4000 0.0000 C 0 0 0 0 0 0 1.9100 -4.2800 0.0000 C 0 0 0 0 0 0 1.4200 -5.1400 0.0000 C 0 0 0 0 0 0 0.4100 -5.1400 0.0000 C 0 0 0 0 0 0 -0.0900 -4.2800 0.0000 C 0 0 0 0 0 0 0.4100 -3.4100 0.0000 C 0 0 0 0 0 0 -0.0900 -6.0100 0.0000 Cl 0 0 0 0 0 0 2.9100 -2.5400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 24 1 0 2 3 2 0 2 23 1 0 3 4 1 0 3 12 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 13 22 2 0 14 15 1 0 15 16 1 0 15 21 2 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 24 25 1 0 24 32 2 0 25 26 1 0 25 30 2 0 26 27 2 0 27 28 1 0 28 29 2 0 28 31 1 0 29 30 1 0 M END > (7199) ST058867 > (7199) C24H19Cl2N3O3 > (7199) 468.338684082031 > (7199) > (7199) 90 > (7199) G > (7199) 11 > (7199) MyriaScreenII > (7199) http://myriascreen.com/ > (7199) n1(c(c(CC(Nc2ncc(cc2)Cl)=O)c2c1ccc(OC)c2)C)C(c1ccc(cc1)Cl)=O > (7199) N-(5-chloro(2-pyridyl))-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindo l-3-yl}acetamide > (7199) 6 > (7199) 4 > (7199) 3 > (7199) -5.68422412872314 > (7199) 5.35780477523804 > (7199) 3 > (7199) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -2.0400 0.4100 0.0000 C 0 0 0 0 0 0 -2.4800 -0.4600 0.0000 C 0 0 0 0 0 0 -3.4700 -0.4600 0.0000 C 0 0 0 0 0 0 -4.0100 -1.3500 0.0000 C 0 0 0 0 0 0 -3.4700 -2.2200 0.0000 C 0 0 0 0 0 0 -2.4800 -2.2200 0.0000 C 0 0 0 0 0 0 -1.9400 -1.3500 0.0000 C 0 0 0 0 0 0 -3.9100 0.4200 0.0000 O 0 0 0 0 0 0 -2.5300 1.3000 0.0000 O 0 0 0 0 0 0 -0.9400 0.4100 0.0000 N 0 0 0 0 0 0 -0.4700 1.3100 0.0000 C 0 0 0 0 0 0 0.5200 1.3100 0.0000 C 0 0 0 0 0 0 1.0400 0.4400 0.0000 N 0 0 0 0 0 0 2.0400 0.4400 0.0000 C 0 0 0 0 0 0 2.5300 -0.4400 0.0000 C 0 0 0 0 0 0 3.5100 -0.4400 0.0000 C 0 0 0 0 0 0 4.0100 -1.2800 0.0000 C 0 0 0 0 0 0 3.5100 -2.1400 0.0000 C 0 0 0 0 0 0 2.5100 -2.1400 0.0000 C 0 0 0 0 0 0 2.0300 -1.2800 0.0000 C 0 0 0 0 0 0 4.0100 -3.0100 0.0000 Cl 0 0 0 0 0 0 2.4700 1.3100 0.0000 C 0 0 0 0 0 0 3.4800 1.3100 0.0000 C 0 0 0 0 0 0 3.9500 2.1600 0.0000 C 0 0 0 0 0 0 3.4400 3.0100 0.0000 C 0 0 0 0 0 0 2.4700 3.0100 0.0000 C 0 0 0 0 0 0 1.9800 2.1800 0.0000 C 0 0 0 0 0 0 0.5200 -0.4400 0.0000 C 0 0 0 0 0 0 -0.4400 -0.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 10 11 1 0 10 29 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 22 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 28 29 1 0 M END > (7200) ST059056 > (7200) C24H23ClN2O2 > (7200) 406.911590576172 > (7200) > (7200) 90 > (7200) H > (7200) 11 > (7200) MyriaScreenII > (7200) http://myriascreen.com/ > (7200) C(c1c(O)cccc1)(N1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1)=O > (7200) 4-[(4-chlorophenyl)phenylmethyl]piperazinyl 2-hydroxyphenyl ketone > (7200) 4 > (7200) 4 > (7200) 2 > (7200) -5.5907096862793 > (7200) 5.76907396316528 > (7200) 2 > (7200) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -4.5500 1.2000 0.0000 C 0 0 0 0 0 0 -4.5500 0.2400 0.0000 C 0 0 0 0 0 0 -3.7300 -0.2400 0.0000 S 0 0 0 0 0 0 -2.9000 0.2400 0.0000 C 0 0 0 0 0 0 -2.9000 1.2000 0.0000 N 0 0 0 0 0 0 -2.0700 -0.2400 0.0000 N 0 0 0 0 0 0 -1.2400 0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 0.4100 0.2400 0.0000 N 0 0 0 0 0 0 1.2400 -0.2400 0.0000 C 0 0 0 0 0 0 2.0700 0.2400 0.0000 C 0 0 0 0 0 0 2.9000 -0.2400 0.0000 C 0 0 0 0 0 0 3.7300 0.2400 0.0000 O 0 0 0 0 0 0 4.5500 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -1.2000 0.0000 O 0 0 0 0 0 0 -1.2400 1.2000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 8 15 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (7201) R374849 > (7201) C9H13N3O3S > (7201) 243.286636352539 > (7201) > (7201) 91 > (7201) A > (7201) 2 > (7201) MyriaScreenII > (7201) http://myriascreen.com/ > (7201) c1csc(n1)NC(C(NCCCOC)=O)=O > (7201) N'-(3-methoxypropyl)-N-(1,3-thiazol-2-yl)ethane-1,2-diamide > (7201) 6 > (7201) 4 > (7201) 5 > (7201) -2.70832228660584 > (7201) -0.477837800979614 > (7201) 3 > (7201) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.3700 -0.4900 0.0000 N 0 0 0 0 0 0 -3.3700 -1.4600 0.0000 C 0 0 0 0 0 0 -2.5300 -1.9500 0.0000 N 0 0 0 0 0 0 -1.6800 -1.4600 0.0000 C 0 0 0 0 0 0 -1.6800 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 0.0000 0.0000 C 0 0 0 0 0 0 -2.5300 0.9700 0.0000 O 0 0 0 0 0 0 0.0000 -0.4900 0.0000 N 0 0 0 0 0 0 0.0000 -1.4600 0.0000 C 0 0 0 0 0 0 -0.8400 -1.9500 0.0000 N 0 0 0 0 0 0 0.8400 -1.9500 0.0000 N 0 0 0 0 0 0 1.6800 -1.4600 0.0000 C 0 0 0 0 0 0 2.5300 -1.9500 0.0000 C 0 0 0 0 0 0 3.3700 -1.4600 0.0000 C 0 0 0 0 0 0 4.2100 -1.9500 0.0000 O 0 0 0 0 0 0 0.8400 0.0000 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 1.4600 0.0000 C 0 0 0 0 0 0 1.6800 2.4300 0.0000 C 0 0 0 0 0 0 0.8400 2.9200 0.0000 C 0 0 0 0 0 0 0.0000 2.4300 0.0000 C 0 0 0 0 0 0 0.0000 1.4600 0.0000 C 0 0 0 0 0 0 -2.5300 -2.9200 0.0000 C 0 0 0 0 0 0 -4.2100 -1.9500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 23 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (7202) R374938 > (7202) C16H19N5O3 > (7202) 329.358764648438 > (7202) > (7202) 91 > (7202) B > (7202) 2 > (7202) MyriaScreenII > (7202) http://myriascreen.com/ > (7202) [nH]1c(n(c2c(c1=O)n(c(n2)NCCCO)Cc1ccccc1)C)=O > (7202) 8-[(3-hydroxypropyl)amino]-3-methyl-7-benzyl-1,3,7-trihydropurine-2,6-dione > (7202) 8 > (7202) 4 > (7202) 5 > (7202) -3.44954204559326 > (7202) 0.417392790317535 > (7202) 3 > (7202) 3 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -2.8600 1.1800 0.0000 C 0 0 0 0 0 0 -2.8600 0.2400 0.0000 C 0 0 0 0 0 0 -2.0400 -0.2400 0.0000 S 0 0 0 0 0 0 -1.2200 0.2400 0.0000 C 0 0 0 0 0 0 -1.2200 1.1800 0.0000 N 0 0 0 0 0 0 -0.4100 -0.2400 0.0000 N 0 0 0 0 0 0 0.4100 0.2400 0.0000 C 0 0 0 0 0 0 1.2200 -0.2400 0.0000 C 0 0 0 0 0 0 2.0400 0.2400 0.0000 N 0 0 0 0 0 0 2.8600 -0.2400 0.0000 C 0 0 0 0 0 0 1.2200 -1.1800 0.0000 O 0 0 0 0 0 0 0.4100 1.1800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 1 0 8 11 2 0 9 10 1 0 M END > (7203) R375594 > (7203) C6H7N3O2S > (7203) 185.206604003906 > (7203) > (7203) 91 > (7203) C > (7203) 2 > (7203) MyriaScreenII > (7203) http://myriascreen.com/ > (7203) c1csc(n1)NC(C(NC)=O)=O > (7203) N'-methyl-N-(1,3-thiazol-2-yl)ethane-1,2-diamide > (7203) 5 > (7203) 4 > (7203) 1 > (7203) -2.34577202796936 > (7203) -0.729393720626831 > (7203) 2 > (7203) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -4.0000 0.7300 0.0000 C 0 0 0 0 0 0 -4.0000 1.7100 0.0000 C 0 0 0 0 0 0 -3.1500 2.2000 0.0000 C 0 0 0 0 0 0 -2.3000 1.7100 0.0000 C 0 0 0 0 0 0 -2.3000 0.7300 0.0000 C 0 0 0 0 0 0 -2.7900 -0.1100 0.0000 C 0 0 0 0 0 0 -3.5400 0.1400 0.0000 C 0 0 0 0 0 0 -4.4900 -0.1100 0.0000 C 0 0 0 0 0 0 -3.5400 1.1200 0.0000 C 0 0 0 0 0 0 -3.0500 0.4800 0.0000 C 0 0 0 0 0 0 -1.4500 0.2400 0.0000 C 0 0 0 0 0 0 -0.6000 0.7300 0.0000 C 0 0 0 0 0 0 0.2500 0.2500 0.0000 S 0 0 0 0 0 0 0.2500 -0.7300 0.0000 C 0 0 0 0 0 0 -0.6000 -1.2200 0.0000 N 0 0 0 0 0 0 1.0900 -1.2200 0.0000 N 0 0 0 0 0 0 1.9400 -0.7300 0.0000 C 0 0 0 0 0 0 1.9400 0.2500 0.0000 C 0 0 0 0 0 0 1.0900 0.7400 0.0000 N 0 0 0 0 0 0 1.0900 1.7100 0.0000 C 0 0 0 0 0 0 2.7900 0.7300 0.0000 O 0 0 0 0 0 0 2.7900 -1.2200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 5 10 1 0 5 11 1 0 6 7 1 0 7 8 1 0 7 9 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 1 0 18 21 2 0 19 20 1 0 M END > (7204) R375772 > (7204) C16H21N3O2S > (7204) 319.427764892578 > (7204) > (7204) 91 > (7204) D > (7204) 2 > (7204) MyriaScreenII > (7204) http://myriascreen.com/ > (7204) C12CC3CC(CC(C1)C3)(C2)c1csc(n1)NC(C(NC)=O)=O > (7204) N-(4-adamantanyl(1,3-thiazol-2-yl))-N'-methylethane-1,2-diamide > (7204) 5 > (7204) 4 > (7204) 1 > (7204) -4.34834051132202 > (7204) 3.56632256507874 > (7204) 2 > (7204) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 2.0000 0.0000 O 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 N 0 0 0 0 0 0 0.8700 1.0000 0.0000 N 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 1.0000 0.0000 C 0 0 0 0 0 0 5.2000 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 O 0 0 0 0 0 0 -0.8700 2.0000 0.0000 O 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 O 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -5.2000 -0.5000 0.0000 C 0 0 0 0 0 0 -5.2000 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 1 0 13 14 1 0 14 15 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (7205) R375837 > (7205) C16H19N3O4 > (7205) 317.344665527344 > (7205) > (7205) 91 > (7205) E > (7205) 2 > (7205) MyriaScreenII > (7205) http://myriascreen.com/ > (7205) c12c(n(c(c(c1O)C(NNC(CCCC)=O)=O)=O)C)cccc2 > (7205) N-[(4-hydroxy-1-methyl-2-oxo-3-hydroquinolyl)carbonylamino]pentanamide > (7205) 7 > (7205) 4 > (7205) 6 > (7205) -3.3785548210144 > (7205) 0.652197659015656 > (7205) 4 > (7205) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 12.0400 -8.8500 0.0000 C 0 0 0 0 0 0 12.3800 -9.7700 0.0000 C 0 0 0 0 0 0 11.7500 -10.5200 0.0000 C 0 0 0 0 0 0 10.7800 -10.3500 0.0000 C 0 0 0 0 0 0 10.4500 -9.4300 0.0000 C 0 0 0 0 0 0 10.6200 -8.4600 0.0000 C 0 0 0 0 0 0 11.4100 -8.4400 0.0000 C 0 0 0 0 0 0 12.2100 -7.8800 0.0000 C 0 0 0 0 0 0 11.7500 -9.3700 0.0000 C 0 0 0 0 0 0 11.0700 -8.9300 0.0000 C 0 0 0 0 0 0 9.4800 -9.2600 0.0000 C 0 0 0 0 0 0 9.1400 -8.3400 0.0000 C 0 0 0 0 0 0 8.1800 -8.1700 0.0000 S 0 0 0 0 0 0 7.5500 -8.9200 0.0000 C 0 0 0 0 0 0 7.8800 -9.8500 0.0000 N 0 0 0 0 0 0 6.5800 -8.7500 0.0000 N 0 0 0 0 0 0 5.9500 -9.5100 0.0000 C 0 0 0 0 0 0 4.9800 -9.3400 0.0000 C 0 0 0 0 0 0 4.3500 -10.0900 0.0000 N 0 0 0 0 0 0 3.3900 -9.9200 0.0000 C 0 0 0 0 0 0 2.5400 -9.4300 0.0000 C 0 0 0 0 0 0 1.6900 -9.9300 0.0000 C 0 0 0 0 0 0 0.7200 -10.1000 0.0000 O 0 0 0 0 0 0 4.6500 -8.4200 0.0000 O 0 0 0 0 0 0 6.2900 -10.4300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 5 10 1 0 5 11 1 0 6 7 1 0 7 8 1 0 7 9 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 17 25 2 0 18 19 1 0 18 24 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (7206) R375845 > (7206) C18H25N3O3S > (7206) 363.480926513672 > (7206) > (7206) 91 > (7206) F > (7206) 2 > (7206) MyriaScreenII > (7206) http://myriascreen.com/ > (7206) C12CC3CC(CC(C1)C3)(C2)c1csc(n1)NC(C(NCCCO)=O)=O > (7206) N-(4-adamantanyl(1,3-thiazol-2-yl))-N'-(3-hydroxypropyl)ethane-1,2-diamide > (7206) 6 > (7206) 4 > (7206) 5 > (7206) -4.35401296615601 > (7206) 3.14751243591309 > (7206) 3 > (7206) 3 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 3.2000 0.0300 0.0000 C 0 0 0 0 0 0 4.1700 0.2000 0.0000 C 0 0 0 0 0 0 4.8000 -0.5500 0.0000 C 0 0 0 0 0 0 4.4600 -1.4700 0.0000 C 0 0 0 0 0 0 3.4900 -1.6500 0.0000 C 0 0 0 0 0 0 2.5700 -1.3100 0.0000 C 0 0 0 0 0 0 2.6900 -0.5200 0.0000 C 0 0 0 0 0 0 2.2800 0.3700 0.0000 C 0 0 0 0 0 0 3.6600 -0.3500 0.0000 C 0 0 0 0 0 0 3.1100 -0.9500 0.0000 C 0 0 0 0 0 0 3.1600 -2.5700 0.0000 C 0 0 0 0 0 0 2.1900 -2.7400 0.0000 C 0 0 0 0 0 0 1.8600 -3.6600 0.0000 S 0 0 0 0 0 0 2.4900 -4.4200 0.0000 C 0 0 0 0 0 0 3.4600 -4.2500 0.0000 N 0 0 0 0 0 0 2.1500 -5.3400 0.0000 N 0 0 0 0 0 0 2.7800 -6.0900 0.0000 C 0 0 0 0 0 0 2.4500 -7.0200 0.0000 C 0 0 0 0 0 0 3.0800 -7.7700 0.0000 N 0 0 0 0 0 0 4.0500 -7.6000 0.0000 C 0 0 0 0 0 0 4.9000 -7.1100 0.0000 C 0 0 0 0 0 0 5.8700 -6.9400 0.0000 C 0 0 0 0 0 0 6.8300 -7.1100 0.0000 N 0 0 0 0 0 0 7.1700 -8.0300 0.0000 C 0 0 0 0 0 0 7.4700 -6.3500 0.0000 C 0 0 0 0 0 0 1.4800 -7.1900 0.0000 O 0 0 0 0 0 0 3.7500 -5.9200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 5 10 1 0 5 11 1 0 6 7 1 0 7 8 1 0 7 9 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 17 27 2 0 18 19 1 0 18 26 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 M END > (7207) R375853 > (7207) C20H30N4O2S > (7207) 390.549957275391 > (7207) > (7207) 91 > (7207) G > (7207) 2 > (7207) MyriaScreenII > (7207) http://myriascreen.com/ > (7207) C12CC3CC(CC(C1)C3)(C2)c1csc(n1)NC(C(NCCCN(C)C)=O)=O > (7207) N-(4-adamantanyl(1,3-thiazol-2-yl))-N'-[3-(dimethylamino)propyl]ethane-1,2-dia mide > (7207) 6 > (7207) 4 > (7207) 4 > (7207) -4.87887954711914 > (7207) 3.99515342712402 > (7207) 2 > (7207) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 13.2300 -10.7600 0.0000 C 0 0 0 0 0 0 13.5700 -11.6800 0.0000 C 0 0 0 0 0 0 12.9300 -12.4400 0.0000 C 0 0 0 0 0 0 11.9700 -12.2700 0.0000 C 0 0 0 0 0 0 11.6300 -11.3400 0.0000 C 0 0 0 0 0 0 11.8000 -10.3800 0.0000 C 0 0 0 0 0 0 12.5900 -10.3600 0.0000 C 0 0 0 0 0 0 13.4000 -9.7900 0.0000 C 0 0 0 0 0 0 12.9300 -11.2800 0.0000 C 0 0 0 0 0 0 12.2500 -10.8500 0.0000 C 0 0 0 0 0 0 10.6600 -11.1700 0.0000 C 0 0 0 0 0 0 10.3300 -10.2500 0.0000 C 0 0 0 0 0 0 9.3600 -10.0800 0.0000 S 0 0 0 0 0 0 8.7300 -10.8400 0.0000 C 0 0 0 0 0 0 9.0600 -11.7600 0.0000 N 0 0 0 0 0 0 7.7600 -10.6700 0.0000 N 0 0 0 0 0 0 7.1300 -11.4200 0.0000 C 0 0 0 0 0 0 6.1600 -11.2500 0.0000 C 0 0 0 0 0 0 5.5300 -12.0000 0.0000 N 0 0 0 0 0 0 5.8700 -12.9200 0.0000 C 0 0 0 0 0 0 6.5000 -13.6800 0.0000 C 0 0 0 0 0 0 6.8400 -14.6000 0.0000 C 0 0 0 0 0 0 6.8400 -15.5800 0.0000 C 0 0 0 0 0 0 7.1700 -16.5000 0.0000 C 0 0 0 0 0 0 5.8300 -10.3300 0.0000 O 0 0 0 0 0 0 7.4700 -12.3400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 5 10 1 0 5 11 1 0 6 7 1 0 7 8 1 0 7 9 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 17 26 2 0 18 19 1 0 18 25 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (7208) R375985 > (7208) C20H29N3O2S > (7208) 375.535278320313 > (7208) > (7208) 91 > (7208) H > (7208) 2 > (7208) MyriaScreenII > (7208) http://myriascreen.com/ > (7208) C12CC3CC(CC(C1)C3)(C2)c1csc(n1)NC(C(NCCCCC)=O)=O > (7208) N-(4-adamantanyl(1,3-thiazol-2-yl))-N'-pentylethane-1,2-diamide > (7208) 5 > (7208) 4 > (7208) 5 > (7208) -5.26190710067749 > (7208) 5.55436038970947 > (7208) 2 > (7208) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 31 0 0 0 0 0 0 0 0999 V2000 9.5700 -4.0400 0.0000 C 0 0 0 0 0 0 10.1900 -4.7800 0.0000 C 0 0 0 0 0 0 9.8600 -5.6800 0.0000 C 0 0 0 0 0 0 8.9200 -5.8500 0.0000 C 0 0 0 0 0 0 8.3000 -5.1100 0.0000 C 0 0 0 0 0 0 8.1300 -4.1700 0.0000 C 0 0 0 0 0 0 8.8500 -3.8800 0.0000 C 0 0 0 0 0 0 9.4000 -3.1000 0.0000 C 0 0 0 0 0 0 9.4700 -4.6200 0.0000 C 0 0 0 0 0 0 8.7000 -4.4500 0.0000 C 0 0 0 0 0 0 7.3500 -5.2800 0.0000 C 0 0 0 0 0 0 6.7300 -4.5500 0.0000 C 0 0 0 0 0 0 5.7900 -4.7200 0.0000 S 0 0 0 0 0 0 5.4600 -5.6200 0.0000 C 0 0 0 0 0 0 6.0800 -6.3500 0.0000 N 0 0 0 0 0 0 4.5100 -5.7900 0.0000 N 0 0 0 0 0 0 4.1900 -6.6900 0.0000 C 0 0 0 0 0 0 3.2400 -6.8600 0.0000 C 0 0 0 0 0 0 2.6200 -6.1200 0.0000 N 0 0 0 0 0 0 1.6800 -6.2900 0.0000 C 0 0 0 0 0 0 1.0600 -7.0300 0.0000 C 0 0 0 0 0 0 0.1100 -6.8600 0.0000 O 0 0 0 0 0 0 -0.5000 -7.6000 0.0000 C 0 0 0 0 0 0 -0.1800 -8.5000 0.0000 C 0 0 0 0 0 0 1.3900 -7.9300 0.0000 C 0 0 0 0 0 0 2.9100 -7.7600 0.0000 O 0 0 0 0 0 0 4.8100 -7.4300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 5 10 1 0 5 11 1 0 6 7 1 0 7 8 1 0 7 9 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 17 27 2 0 18 19 1 0 18 26 2 0 19 20 1 0 20 21 1 0 21 22 1 0 21 25 2 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (7209) R375993 > (7209) C20H23N3O3S > (7209) 385.487030029297 > (7209) > (7209) 91 > (7209) A > (7209) 3 > (7209) MyriaScreenII > (7209) http://myriascreen.com/ > (7209) C12CC3CC(CC(C1)C3)(C2)c1csc(n1)NC(C(NCc1occc1)=O)=O > (7209) N-(4-adamantanyl(1,3-thiazol-2-yl))-N'-(2-furylmethyl)ethane-1,2-diamide > (7209) 6 > (7209) 4 > (7209) 3 > (7209) -5.00298261642456 > (7209) 4.76965522766113 > (7209) 3 > (7209) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 N 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 2.2500 0.0000 O 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 N 0 0 0 0 0 0 1.7300 1.2500 0.0000 N 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.7500 0.0000 C 0 0 0 0 0 0 3.4600 2.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 O 0 0 0 0 0 0 0.0000 2.2500 0.0000 O 0 0 0 0 0 0 0.0000 -0.7500 0.0000 O 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 17 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 15 2 0 12 13 1 0 12 14 1 0 18 19 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (7210) R376000 > (7210) C16H19N3O4 > (7210) 317.344665527344 > (7210) > (7210) 91 > (7210) B > (7210) 3 > (7210) MyriaScreenII > (7210) http://myriascreen.com/ > (7210) c12c(n(c(c(c1O)C(NNC(C(C)C)=O)=O)=O)CC)cccc2 > (7210) N-[(1-ethyl-4-hydroxy-2-oxo(3-hydroquinolyl))carbonylamino]-2-methylpropanamid e > (7210) 7 > (7210) 4 > (7210) 5 > (7210) -3.34391951560974 > (7210) 0.534066081047058 > (7210) 4 > (7210) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.6700 0.3100 0.0000 C 0 0 0 0 0 0 -3.6700 1.2900 0.0000 C 0 0 0 0 0 0 -2.8200 1.7800 0.0000 C 0 0 0 0 0 0 -1.9700 1.2900 0.0000 C 0 0 0 0 0 0 -1.9700 0.3100 0.0000 C 0 0 0 0 0 0 -2.4600 -0.5400 0.0000 C 0 0 0 0 0 0 -3.2100 -0.2900 0.0000 C 0 0 0 0 0 0 -4.1600 -0.5400 0.0000 C 0 0 0 0 0 0 -3.2100 0.6900 0.0000 C 0 0 0 0 0 0 -2.7200 0.0500 0.0000 C 0 0 0 0 0 0 -1.1200 -0.1800 0.0000 C 0 0 0 0 0 0 -0.2700 0.3100 0.0000 C 0 0 0 0 0 0 0.5800 -0.1800 0.0000 S 0 0 0 0 0 0 0.5800 -1.1600 0.0000 C 0 0 0 0 0 0 -0.2700 -1.6500 0.0000 N 0 0 0 0 0 0 1.4300 -1.6600 0.0000 N 0 0 0 0 0 0 2.2800 -1.1600 0.0000 C 0 0 0 0 0 0 2.2800 -0.1800 0.0000 C 0 0 0 0 0 0 1.4300 0.3100 0.0000 N 0 0 0 0 0 0 1.4300 1.2900 0.0000 C 0 0 0 0 0 0 1.0900 2.2100 0.0000 C 0 0 0 0 0 0 1.0900 3.1900 0.0000 O 0 0 0 0 0 0 3.1300 0.3100 0.0000 O 0 0 0 0 0 0 3.1300 -1.6500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 5 10 1 0 5 11 1 0 6 7 1 0 7 8 1 0 7 9 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 17 24 2 0 18 19 1 0 18 23 2 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (7211) R376256 > (7211) C17H23N3O3S > (7211) 349.454040527344 > (7211) > (7211) 91 > (7211) C > (7211) 3 > (7211) MyriaScreenII > (7211) http://myriascreen.com/ > (7211) C12CC3CC(CC(C1)C3)(C2)c1csc(n1)NC(C(NCCO)=O)=O > (7211) N-(4-adamantanyl(1,3-thiazol-2-yl))-N'-(2-hydroxyethyl)ethane-1,2-diamide > (7211) 6 > (7211) 4 > (7211) 4 > (7211) -4.12593364715576 > (7211) 2.65757369995117 > (7211) 3 > (7211) 3 $$$$ 12131116032D http://www.chemnavigator.com 27 31 0 0 0 0 0 0 0 0999 V2000 3.6800 1.6700 0.0000 C 0 0 0 0 0 0 4.6300 1.8300 0.0000 C 0 0 0 0 0 0 5.2500 1.1000 0.0000 C 0 0 0 0 0 0 4.9200 0.1900 0.0000 C 0 0 0 0 0 0 3.9700 0.0300 0.0000 C 0 0 0 0 0 0 3.0700 0.3600 0.0000 C 0 0 0 0 0 0 3.1900 1.1200 0.0000 C 0 0 0 0 0 0 2.7800 2.0000 0.0000 C 0 0 0 0 0 0 4.1300 1.2900 0.0000 C 0 0 0 0 0 0 3.6000 0.7100 0.0000 C 0 0 0 0 0 0 3.6500 -0.8800 0.0000 C 0 0 0 0 0 0 2.7000 -1.0400 0.0000 C 0 0 0 0 0 0 2.3700 -1.9500 0.0000 S 0 0 0 0 0 0 2.9900 -2.6800 0.0000 C 0 0 0 0 0 0 3.9400 -2.5100 0.0000 N 0 0 0 0 0 0 2.6600 -3.5800 0.0000 N 0 0 0 0 0 0 3.2800 -4.3200 0.0000 C 0 0 0 0 0 0 2.9500 -5.2200 0.0000 C 0 0 0 0 0 0 3.5700 -5.9600 0.0000 N 0 0 0 0 0 0 3.2400 -6.8600 0.0000 C 0 0 0 0 0 0 3.2400 -7.8200 0.0000 C 0 0 0 0 0 0 4.0700 -8.3000 0.0000 O 0 0 0 0 0 0 4.0700 -9.2600 0.0000 C 0 0 0 0 0 0 3.2400 -9.7500 0.0000 C 0 0 0 0 0 0 2.4100 -8.3000 0.0000 C 0 0 0 0 0 0 2.0000 -5.3900 0.0000 O 0 0 0 0 0 0 4.2200 -4.1500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 5 10 1 0 5 11 1 0 6 7 1 0 7 8 1 0 7 9 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 17 27 2 0 18 19 1 0 18 26 2 0 19 20 1 0 20 21 1 0 21 22 1 0 21 25 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (7212) R376353 > (7212) C20H27N3O3S > (7212) 389.518798828125 > (7212) > (7212) 91 > (7212) D > (7212) 3 > (7212) MyriaScreenII > (7212) http://myriascreen.com/ > (7212) C12CC3CC(CC(C1)C3)(C2)c1csc(n1)NC(C(NCC1OCCC1)=O)=O > (7212) N-(4-adamantanyl(1,3-thiazol-2-yl))-N'-(oxolan-2-ylmethyl)ethane-1,2-diamide > (7212) 6 > (7212) 4 > (7212) 3 > (7212) -4.84031248092651 > (7212) 4.08606386184692 > (7212) 3 > (7212) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 12.0400 -8.8500 0.0000 C 0 0 0 0 0 0 12.3800 -9.7700 0.0000 C 0 0 0 0 0 0 11.7500 -10.5200 0.0000 C 0 0 0 0 0 0 10.7800 -10.3500 0.0000 C 0 0 0 0 0 0 10.4500 -9.4300 0.0000 C 0 0 0 0 0 0 10.6100 -8.4600 0.0000 C 0 0 0 0 0 0 11.4100 -8.4400 0.0000 C 0 0 0 0 0 0 12.2100 -7.8800 0.0000 C 0 0 0 0 0 0 11.7500 -9.3700 0.0000 C 0 0 0 0 0 0 11.0600 -8.9300 0.0000 C 0 0 0 0 0 0 9.4800 -9.2600 0.0000 C 0 0 0 0 0 0 9.1400 -8.3400 0.0000 C 0 0 0 0 0 0 8.1700 -8.1700 0.0000 S 0 0 0 0 0 0 7.5500 -8.9200 0.0000 C 0 0 0 0 0 0 7.8800 -9.8500 0.0000 N 0 0 0 0 0 0 6.5800 -8.7600 0.0000 N 0 0 0 0 0 0 5.9500 -9.5100 0.0000 C 0 0 0 0 0 0 4.9800 -9.3400 0.0000 C 0 0 0 0 0 0 4.3500 -10.0900 0.0000 N 0 0 0 0 0 0 3.3900 -9.9200 0.0000 C 0 0 0 0 0 0 2.5300 -9.4300 0.0000 C 0 0 0 0 0 0 1.6900 -9.9300 0.0000 C 0 0 0 0 0 0 0.7200 -10.1000 0.0000 C 0 0 0 0 0 0 4.6500 -8.4200 0.0000 O 0 0 0 0 0 0 6.2900 -10.4300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 5 10 1 0 5 11 1 0 6 7 1 0 7 8 1 0 7 9 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 17 25 2 0 18 19 1 0 18 24 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (7213) R376361 > (7213) C19H27N3O2S > (7213) 361.508392333984 > (7213) > (7213) 91 > (7213) E > (7213) 3 > (7213) MyriaScreenII > (7213) http://myriascreen.com/ > (7213) C12CC3CC(CC(C1)C3)(C2)c1csc(n1)NC(C(NCCCC)=O)=O > (7213) N-(4-adamantanyl(1,3-thiazol-2-yl))-N'-butylethane-1,2-diamide > (7213) 5 > (7213) 4 > (7213) 4 > (7213) -5.03088140487671 > (7213) 5.05725860595703 > (7213) 2 > (7213) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -3.3700 -0.2400 0.0000 N 0 0 0 0 0 0 -3.3700 -1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 -1.7000 0.0000 N 0 0 0 0 0 0 -1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 N 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 -1.7000 0.0000 N 0 0 0 0 0 0 0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 1.6800 -3.1600 0.0000 C 0 0 0 0 0 0 2.5200 -2.6700 0.0000 C 0 0 0 0 0 0 2.5200 -1.7000 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 3.3700 -3.1600 0.0000 Br 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 0.0000 2.6700 0.0000 C 0 0 0 0 0 0 -0.8400 3.1600 0.0000 C 0 0 0 0 0 0 -1.6800 2.6700 0.0000 C 0 0 0 0 0 0 -1.6800 1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 17 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (7214) R380113 > (7214) C17H13BrN4 > (7214) 353.22119140625 > (7214) > (7214) 91 > (7214) F > (7214) 3 > (7214) MyriaScreenII > (7214) http://myriascreen.com/ > (7214) n1cnc2n1C(C=C(N2)c1ccc(cc1)Br)c1ccccc1 > (7214) 5-(4-bromophenyl)-7-phenyl-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidine > (7214) 4 > (7214) 4 > (7214) 0 > (7214) -4.74160289764404 > (7214) 4.54596853256226 > (7214) 0 > (7214) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.8500 0.9400 0.0000 C 0 0 0 0 0 0 -2.8500 0.0000 0.0000 C 0 0 0 0 0 0 -2.0400 -0.4700 0.0000 C 0 0 0 0 0 0 -1.2200 0.0000 0.0000 N 0 0 0 0 0 0 -1.2200 0.9400 0.0000 C 0 0 0 0 0 0 -0.4100 1.4100 0.0000 O 0 0 0 0 0 0 -0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 0.4100 0.0000 0.0000 C 0 0 0 0 0 0 1.2200 -0.4700 0.0000 C 0 0 0 0 0 0 2.0400 0.0000 0.0000 N 0 0 0 0 0 0 2.8500 -0.4700 0.0000 C 0 0 0 0 0 0 3.6600 0.0000 0.0000 S 0 0 0 0 0 0 4.4800 -0.4700 0.0000 C 0 0 0 0 0 0 4.4800 -1.4100 0.0000 N 0 0 0 0 0 0 2.8500 -1.4100 0.0000 N 0 0 0 0 0 0 1.2200 -1.4100 0.0000 O 0 0 0 0 0 0 -2.0400 -1.4100 0.0000 O 0 0 0 0 0 0 -3.6600 -0.4700 0.0000 C 0 0 0 0 0 0 -4.4800 0.0000 0.0000 C 0 0 0 0 0 0 -4.4800 0.9400 0.0000 C 0 0 0 0 0 0 -3.6600 1.4100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 17 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 16 2 0 10 11 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 2 0 14 15 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (7215) R385085 > (7215) C13H10N4O3S > (7215) 302.313568115234 > (7215) > (7215) 91 > (7215) G > (7215) 3 > (7215) MyriaScreenII > (7215) http://myriascreen.com/ > (7215) c12c(C(N(C2=O)CCC(Nc2scnn2)=O)=O)cccc1 > (7215) 3-(1,3-dioxobenzo[c]azolin-2-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide > (7215) 7 > (7215) 4 > (7215) 2 > (7215) -2.80178642272949 > (7215) -1.4355616569519 > (7215) 3 > (7215) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -3.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -3.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -3.0000 0.0000 O 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 1.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 3.0000 0.0000 Br 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 N 0 0 0 0 0 0 2.1700 -3.0000 0.0000 N 0 0 0 0 0 0 -1.3000 0.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 23 2 0 3 4 2 0 3 12 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 1 0 9 10 1 0 10 11 2 0 10 22 1 0 11 12 1 0 11 20 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 20 21 3 0 M END > (7216) R391468 > (7216) C18H17BrN2O2 > (7216) 373.249267578125 > (7216) > (7216) 91 > (7216) H > (7216) 3 > (7216) MyriaScreenII > (7216) http://myriascreen.com/ > (7216) C1C(C2=C(CC1(C)C)OC(=C(C2c1ccc(cc1)Br)C#N)N)=O > (7216) 2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-4H-6,7,8-trihydrochromene-3-carbo nitrile > (7216) 4 > (7216) 4 > (7216) 0 > (7216) -4.56152248382568 > (7216) 3.89974403381348 > (7216) 2 > (7216) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 N 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.5000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 16 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 M END > (7217) R395439 > (7217) C16H19N > (7217) 225.333602905273 > (7217) > (7217) 91 > (7217) A > (7217) 4 > (7217) MyriaScreenII > (7217) http://myriascreen.com/ > (7217) c1(cnc(cc1Cc1ccc(cc1C)C)C)C > (7217) 4-[(2,4-dimethylphenyl)methyl]-2,5-dimethylpyridine > (7217) 1 > (7217) 4 > (7217) 2 > (7217) -4.80550241470337 > (7217) 5.44214725494385 > (7217) 0 > (7217) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.2700 0.4700 0.0000 N 0 0 0 0 0 0 -2.0700 0.9300 0.0000 N 0 0 0 0 0 0 -2.0700 1.8600 0.0000 N 0 0 0 0 0 0 -0.4600 1.8600 0.0000 N 0 0 0 0 0 0 -0.4700 0.9300 0.0000 C 0 0 0 0 0 0 0.4600 0.9300 0.0000 C 0 0 0 0 0 0 1.2600 0.4700 0.0000 N 0 0 0 0 0 0 2.0600 0.9300 0.0000 N 0 0 0 0 0 0 2.0700 1.8600 0.0000 N 0 0 0 0 0 0 0.4600 1.8600 0.0000 N 0 0 0 0 0 0 1.2700 -0.4600 0.0000 C 0 0 0 0 0 0 2.0700 -0.9300 0.0000 C 0 0 0 0 0 0 2.8800 -0.4600 0.0000 C 0 0 0 0 0 0 2.0700 -1.8600 0.0000 O 0 0 0 0 0 0 -1.2700 -0.4600 0.0000 C 0 0 0 0 0 0 -2.0700 -0.9300 0.0000 C 0 0 0 0 0 0 -2.8800 -0.4700 0.0000 C 0 0 0 0 0 0 -2.0700 -1.8600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 7 11 1 0 8 9 2 0 9 10 1 0 11 12 1 0 12 13 1 0 12 14 2 0 15 16 1 0 16 17 1 0 16 18 2 0 M END > (7218) R395846 > (7218) C8H10N8O2 > (7218) 250.220123291016 > (7218) > (7218) 91 > (7218) B > (7218) 4 > (7218) MyriaScreenII > (7218) http://myriascreen.com/ > (7218) n1(nnnc1c1n(nnn1)CC(C)=O)CC(C)=O > (7218) 1-{5-[1-(2-oxopropyl)-1,2,3,4-tetraazol-5-yl]-1,2,3,4-tetraazolyl}acetone > (7218) 10 > (7218) 4 > (7218) 5 > (7218) -2.41275358200073 > (7218) -1.99206781387329 > (7218) 2 > (7218) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.7500 0.0000 N 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 O 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 13 1 0 8 17 1 0 9 10 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 1 0 M END > (7219) R396486 > (7219) C16H25NO > (7219) 247.380645751953 > (7219) > (7219) 91 > (7219) C > (7219) 4 > (7219) MyriaScreenII > (7219) http://myriascreen.com/ > (7219) c1(ccc(cc1)CC1(CC(N(CC1C)C)C)O)C > (7219) 1,2,5-trimethyl-4-[(4-methylphenyl)methyl]piperidin-4-ol > (7219) 2 > (7219) 4 > (7219) 2 > (7219) -4.37757205963135 > (7219) 3.97202205657959 > (7219) 1 > (7219) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -1.2500 1.2000 0.0000 C 0 0 0 0 0 0 -1.2500 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.2000 0.0000 C 0 0 0 0 0 0 1.2500 1.6900 0.0000 N 0 0 0 0 0 0 2.0800 1.2000 0.0000 N 0 0 0 0 0 0 2.0800 0.2400 0.0000 C 0 0 0 0 0 0 1.2500 -0.2400 0.0000 N 0 0 0 0 0 0 2.9200 -0.2400 0.0000 S 0 0 0 0 0 0 -0.4200 -1.2000 0.0000 C 0 0 0 0 0 0 0.4200 -1.6900 0.0000 C 0 0 0 0 0 0 1.2500 -1.2000 0.0000 C 0 0 0 0 0 0 -2.0800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9200 0.2400 0.0000 C 0 0 0 0 0 0 -2.9200 1.2000 0.0000 C 0 0 0 0 0 0 -2.0800 1.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (7220) R396567 > (7220) C12H12N4S > (7220) 244.320236206055 > (7220) > (7220) 91 > (7220) D > (7220) 4 > (7220) MyriaScreenII > (7220) http://myriascreen.com/ > (7220) c12c(n(c3c2nnc(n3)S)CCC)cccc1 > (7220) 5-propyl-1,2,4-triazino[5,6-b]indole-3-thiol > (7220) 4 > (7220) 4 > (7220) 3 > (7220) -3.83224248886108 > (7220) 2.11170482635498 > (7220) 0 > (7220) 0 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 -0.3700 -0.3200 0.0000 C 0 0 0 0 0 0 -1.3700 -0.3200 0.0000 C 0 0 0 0 0 0 -0.8600 -1.1800 0.0000 C 0 0 0 0 0 0 -1.8700 0.5500 0.0000 Cl 0 0 0 0 0 0 -2.2300 -0.8200 0.0000 Cl 0 0 0 0 0 0 0.5000 0.1800 0.0000 C 0 0 0 0 0 0 1.3700 -0.3200 0.0000 N 0 0 0 0 0 0 2.2300 0.1800 0.0000 N 0 0 0 0 0 0 0.5000 1.1800 0.0000 O 0 0 0 0 0 0 0.3400 -1.0300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 6 1 0 1 10 1 0 2 3 1 0 2 4 1 0 2 5 1 0 6 7 1 0 6 9 2 0 7 8 1 0 M END > (7221) R397237 > (7221) C5H8Cl2N2O > (7221) 183.036804199219 > (7221) > (7221) 91 > (7221) E > (7221) 4 > (7221) MyriaScreenII > (7221) http://myriascreen.com/ > (7221) C1(C(C1)(C(NN)=O)C)(Cl)Cl > (7221) 2,2-dichloro-1-methylcyclopropanecarbohydrazide > (7221) 3 > (7221) 4 > (7221) 1 > (7221) -2.50080180168152 > (7221) 0.380026698112488 > (7221) 1 > (7221) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -4.3300 0.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 N 0 0 0 0 0 0 1.7300 0.5000 0.0000 N 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 N 0 0 0 0 0 0 4.3300 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 S 0 0 0 0 0 0 0.0000 1.5000 0.0000 S 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 16 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 15 2 0 13 14 1 0 M END > (7222) R397350 > (7222) C10H14N4S2 > (7222) 254.380126953125 > (7222) > (7222) 91 > (7222) F > (7222) 4 > (7222) MyriaScreenII > (7222) http://myriascreen.com/ > (7222) c1cccc(c1)CNC(NNC(NC)=S)=S > (7222) {2-[(methylamino)thioxomethyl]hydrazino}[benzylamino]methane-1-thione > (7222) 4 > (7222) 4 > (7222) 2 > (7222) -2.87882471084595 > (7222) 0.315282255411148 > (7222) 0 > (7222) 4 $$$$ 12131116032D http://www.chemnavigator.com 17 16 0 0 1 0 0 0 0 0999 V2000 -3.4600 -0.7500 0.0000 N 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 2 0 0 0 -0.3000 0.0800 0.0000 H 0 0 0 0 0 0 0.0000 -0.7500 0.0000 N 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 O 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 O 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 O 0 0 0 0 0 0 -1.7300 1.2500 0.0000 O 0 0 0 0 0 0 -2.6000 0.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 17 2 0 4 3 1 0 4 5 1 6 4 6 1 0 4 14 1 0 6 7 1 0 7 8 1 0 7 13 2 0 8 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 14 15 1 0 14 16 2 0 M END > (7223) R397784 > (7223) C9H16N2O5 > (7223) 232.236526489258 > (7223) > (7223) 91 > (7223) G > (7223) 4 > (7223) MyriaScreenII > (7223) http://myriascreen.com/ > (7223) NC(C[C@H](NC(OC(C)(C)C)=O)C(O)=O)=O > (7223) (2S)-2-[(tert-butoxy)carbonylamino]-3-carbamoylpropanoic acid > (7223) 7 > (7223) 4 > (7223) 5 > (7223) -2.26404190063477 > (7223) -0.817944228649139 > (7223) 5 > (7223) 4 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 N 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.5000 0.0000 N 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 3.0000 0.0000 O 0 0 0 0 0 0 2.1700 0.0000 0.0000 O 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -3.0000 0.0000 O 0 0 0 0 0 0 0.4300 -3.0000 0.0000 O 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 1 0 3 9 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (7224) R402001 > (7224) C11H10N2O4 > (7224) 234.211486816406 > (7224) > (7224) 91 > (7224) H > (7224) 4 > (7224) MyriaScreenII > (7224) http://myriascreen.com/ > (7224) c12c(n(c([nH]c1=O)=O)CCC(=O)O)cccc2 > (7224) 3-(2,4-dioxo-1,3-dihydroquinazolinyl)propanoic acid > (7224) 6 > (7224) 4 > (7224) 4 > (7224) -2.95687055587769 > (7224) 0.544117212295532 > (7224) 4 > (7224) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.1200 -0.4200 0.0000 Cl 0 0 0 0 0 0 0.4200 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 0.7300 0.0000 N 0 0 0 0 0 0 2.1000 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 2.1800 0.0000 N 0 0 0 0 0 0 0.4200 2.1800 0.0000 N 0 0 0 0 0 0 2.9300 0.7300 0.0000 S 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 2.1000 -0.7300 0.0000 C 0 0 0 0 0 0 2.1000 -1.6900 0.0000 C 0 0 0 0 0 0 1.2600 -2.1800 0.0000 C 0 0 0 0 0 0 0.4200 -1.6900 0.0000 C 0 0 0 0 0 0 0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 -2.9300 -0.7300 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 12 2 0 9 10 1 0 9 14 1 0 10 11 2 0 10 13 1 0 11 12 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (7225) R402818 > (7225) C14H9Cl2N3S > (7225) 322.217071533203 > (7225) > (7225) 91 > (7225) A > (7225) 5 > (7225) MyriaScreenII > (7225) http://myriascreen.com/ > (7225) c1c(ccc(c1Cl)c1n(c(nn1)S)c1ccccc1)Cl > (7225) 5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazole-3-thiol > (7225) 3 > (7225) 4 > (7225) 2 > (7225) -4.67116594314575 > (7225) 4.4311089515686 > (7225) 0 > (7225) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 2.0900 0.4800 0.0000 N 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 1.2500 1.9300 0.0000 N 0 0 0 0 0 0 2.9200 1.9300 0.0000 N 0 0 0 0 0 0 2.9200 0.9600 0.0000 C 0 0 0 0 0 0 3.7500 0.4800 0.0000 S 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 -0.4100 0.9600 0.0000 O 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 0.9600 0.0000 C 0 0 0 0 0 0 -2.9200 0.4800 0.0000 C 0 0 0 0 0 0 -2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -3.7500 -0.9600 0.0000 Cl 0 0 0 0 0 0 2.0900 -0.4800 0.0000 C 0 0 0 0 0 0 2.9200 -0.9600 0.0000 C 0 0 0 0 0 0 2.9200 -1.9300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 16 17 1 0 17 18 2 0 M END > (7226) R402974 > (7226) C12H12ClN3OS > (7226) 281.765594482422 > (7226) > (7226) 91 > (7226) B > (7226) 5 > (7226) MyriaScreenII > (7226) http://myriascreen.com/ > (7226) n1(c(nnc1S)COc1ccc(cc1)Cl)CC=C > (7226) 5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thiol > (7226) 4 > (7226) 4 > (7226) 5 > (7226) -4.18635988235474 > (7226) 3.33993244171143 > (7226) 1 > (7226) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 N 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 O 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (7227) R403105 > (7227) C16H19N3O4 > (7227) 317.344665527344 > (7227) > (7227) 91 > (7227) C > (7227) 5 > (7227) MyriaScreenII > (7227) http://myriascreen.com/ > (7227) c12c([nH]c(c(c1O)C(NNC(CCCCC)=O)=O)=O)cccc2 > (7227) N-[(4-hydroxy-2-oxo-3-hydroquinolyl)carbonylamino]hexanamide > (7227) 7 > (7227) 4 > (7227) 7 > (7227) -3.26584601402283 > (7227) 0.694385230541229 > (7227) 4 > (7227) 4 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 N 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 2.5000 0.0000 O 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 N 0 0 0 0 0 0 1.7300 1.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 1.5000 0.0000 C 0 0 0 0 0 0 3.4600 2.5000 0.0000 C 0 0 0 0 0 0 2.6000 3.0000 0.0000 C 0 0 0 0 0 0 1.7300 2.5000 0.0000 C 0 0 0 0 0 0 4.3300 3.0000 0.0000 I 0 0 0 0 0 0 0.0000 2.5000 0.0000 O 0 0 0 0 0 0 0.0000 -0.5000 0.0000 O 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -3.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.0000 0.0000 C 0 0 0 0 0 0 -4.3300 1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 19 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (7228) R403253 > (7228) C21H21IN2O3 > (7228) 476.313903808594 > (7228) > (7228) 91 > (7228) D > (7228) 5 > (7228) MyriaScreenII > (7228) http://myriascreen.com/ > (7228) c12c(n(c(c(c1O)C(Nc1ccc(cc1)I)=O)=O)CC(C)(C)C)cccc2 > (7228) [1-(2,2-dimethylpropyl)-4-hydroxy-2-oxo(3-hydroquinolyl)]-N-(4-iodophenyl)carb oxamide > (7228) 5 > (7228) 3 > (7228) 3 > (7228) -5.76525545120239 > (7228) 6.70081949234009 > (7228) 3 > (7228) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.4800 1.2200 0.0000 C 0 0 0 0 0 0 -1.4400 1.0500 0.0000 C 0 0 0 0 0 0 -1.7800 0.1300 0.0000 S 0 0 0 0 0 0 -1.1400 -0.6200 0.0000 C 0 0 0 0 0 0 -1.4800 -1.5400 0.0000 N 0 0 0 0 0 0 -0.8500 -2.2900 0.0000 C 0 0 0 0 0 0 -1.1800 -3.2200 0.0000 C 0 0 0 0 0 0 -2.1500 -3.3900 0.0000 N 0 0 0 0 0 0 -2.4800 -4.3100 0.0000 C 0 0 0 0 0 0 -2.1400 -5.2300 0.0000 C 0 0 0 0 0 0 -3.1100 -5.0600 0.0000 C 0 0 0 0 0 0 -1.8100 -6.1600 0.0000 C 0 0 0 0 0 0 -0.5500 -3.9700 0.0000 O 0 0 0 0 0 0 0.1200 -2.1200 0.0000 O 0 0 0 0 0 0 -0.1800 -0.4500 0.0000 N 0 0 0 0 0 0 -0.1400 2.1500 0.0000 C 0 0 0 0 0 0 0.8300 2.3200 0.0000 C 0 0 0 0 0 0 1.1600 3.2400 0.0000 C 0 0 0 0 0 0 0.5300 3.9900 0.0000 C 0 0 0 0 0 0 -0.4400 3.8200 0.0000 C 0 0 0 0 0 0 -1.3600 4.1600 0.0000 C 0 0 0 0 0 0 -0.9500 3.2700 0.0000 C 0 0 0 0 0 0 -1.0600 2.4800 0.0000 C 0 0 0 0 0 0 0.0200 3.4400 0.0000 C 0 0 0 0 0 0 -0.5200 2.8400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 16 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 1 0 6 7 1 0 6 14 2 0 7 8 1 0 7 13 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 16 17 1 0 16 23 1 0 16 25 1 0 17 18 1 0 18 19 1 0 18 24 1 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 22 23 1 0 22 24 1 0 M END > (7229) R403288 > (7229) C19H27N3O2S > (7229) 361.508392333984 > (7229) > (7229) 91 > (7229) E > (7229) 5 > (7229) MyriaScreenII > (7229) http://myriascreen.com/ > (7229) c1(csc(NC(C(NCC(C)C)=O)=O)n1)C12CC3CC(CC(C1)C3)C2 > (7229) N-(4-adamantanyl(1,3-thiazol-2-yl))-N'-(2-methylpropyl)ethane-1,2-diamide > (7229) 5 > (7229) 4 > (7229) 3 > (7229) -5.03083229064941 > (7229) 5.05721139907837 > (7229) 2 > (7229) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 N 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 2.5000 0.0000 O 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 N 0 0 0 0 0 0 1.7300 1.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 1.5000 0.0000 C 0 0 0 0 0 0 3.4600 2.5000 0.0000 C 0 0 0 0 0 0 2.6000 3.0000 0.0000 C 0 0 0 0 0 0 1.7300 2.5000 0.0000 C 0 0 0 0 0 0 4.3300 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 O 0 0 0 0 0 0 0.0000 -0.5000 0.0000 O 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -3.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.0000 0.0000 C 0 0 0 0 0 0 -4.3300 1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 19 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (7230) R403636 > (7230) C22H24N2O3 > (7230) 364.444244384766 > (7230) > (7230) 91 > (7230) F > (7230) 5 > (7230) MyriaScreenII > (7230) http://myriascreen.com/ > (7230) c12c(n(c(c(c1O)C(Nc1cc(ccc1)C)=O)=O)CC(C)(C)C)cccc2 > (7230) [1-(2,2-dimethylpropyl)-4-hydroxy-2-oxo(3-hydroquinolyl)]-N-(3-methylphenyl)ca rboxamide > (7230) 5 > (7230) 3 > (7230) 3 > (7230) -5.43083524703979 > (7230) 6.02032804489136 > (7230) 3 > (7230) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.6100 0.2300 0.0000 N 0 0 0 0 0 0 -0.8100 -0.2300 0.0000 C 0 0 0 0 0 0 0.0000 0.2300 0.0000 C 0 0 0 0 0 0 0.8100 -0.2300 0.0000 C 0 0 0 0 0 0 1.6100 0.2300 0.0000 N 0 0 0 0 0 0 2.4200 -0.2300 0.0000 C 0 0 0 0 0 0 3.2300 0.2300 0.0000 C 0 0 0 0 0 0 3.2300 1.1600 0.0000 C 0 0 0 0 0 0 4.8400 1.1600 0.0000 C 0 0 0 0 0 0 4.8400 0.2300 0.0000 C 0 0 0 0 0 0 4.0300 -0.2300 0.0000 O 0 0 0 0 0 0 0.8100 -1.1600 0.0000 O 0 0 0 0 0 0 -0.8100 -1.1600 0.0000 O 0 0 0 0 0 0 -2.4200 -0.2300 0.0000 C 0 0 0 0 0 0 -3.2300 0.2300 0.0000 C 0 0 0 0 0 0 -3.2300 1.1600 0.0000 C 0 0 0 0 0 0 -4.8400 1.1600 0.0000 C 0 0 0 0 0 0 -4.8400 0.2300 0.0000 C 0 0 0 0 0 0 -4.0300 -0.2300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 2 3 1 0 2 13 2 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 10 11 1 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (7231) R404160 > (7231) C13H14N2O4 > (7231) 262.265228271484 > (7231) > (7231) 91 > (7231) G > (7231) 5 > (7231) MyriaScreenII > (7231) http://myriascreen.com/ > (7231) N(C(CC(NCc1ccco1)=O)=O)Cc1ccco1 > (7231) N-(2-furylmethyl)-N'-(2-furylmethyl)propane-1,3-diamide > (7231) 6 > (7231) 4 > (7231) 6 > (7231) -3.42917704582214 > (7231) 1.48781597614288 > (7231) 4 > (7231) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.7200 0.0000 C 0 0 0 0 0 0 -1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7200 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.7200 0.0000 N 0 0 0 0 0 0 1.2500 1.2000 0.0000 C 0 0 0 0 0 0 2.0800 0.7200 0.0000 C 0 0 0 0 0 0 2.0800 -0.2400 0.0000 C 0 0 0 0 0 0 1.2500 -0.7200 0.0000 C 0 0 0 0 0 0 1.2500 -1.6900 0.0000 C 0 0 0 0 0 0 2.0800 -2.1700 0.0000 N 0 0 0 0 0 0 2.9200 -0.7200 0.0000 C 0 0 0 0 0 0 1.2500 2.1700 0.0000 C 0 0 0 0 0 0 -2.0800 -0.7200 0.0000 C 0 0 0 0 0 0 -2.9200 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9200 0.7200 0.0000 C 0 0 0 0 0 0 -2.0800 1.2000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 13 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (7232) R404594 > (7232) C14H11N3 > (7232) 221.261566162109 > (7232) > (7232) 91 > (7232) H > (7232) 5 > (7232) MyriaScreenII > (7232) http://myriascreen.com/ > (7232) c12c(nc3n2c(cc(c3C#N)C)C)cccc1 > (7232) 2,4-dimethyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile > (7232) 3 > (7232) 4 > (7232) 0 > (7232) -4.21578884124756 > (7232) 3.62877178192139 > (7232) 0 > (7232) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.3500 -0.9700 0.0000 C 0 0 0 0 0 0 -0.3500 -1.9400 0.0000 C 0 0 0 0 0 0 0.4800 -2.4200 0.0000 N 0 0 0 0 0 0 1.3200 -1.9400 0.0000 C 0 0 0 0 0 0 1.3200 -0.9700 0.0000 C 0 0 0 0 0 0 0.4800 -0.4800 0.0000 C 0 0 0 0 0 0 0.4800 0.4800 0.0000 C 0 0 0 0 0 0 1.3200 0.9700 0.0000 C 0 0 0 0 0 0 0.4800 2.4200 0.0000 C 0 0 0 0 0 0 -0.3500 1.9400 0.0000 C 0 0 0 0 0 0 -0.3500 0.9700 0.0000 S 0 0 0 0 0 0 2.1600 -0.4800 0.0000 C 0 0 0 0 0 0 2.1600 0.4800 0.0000 N 0 0 0 0 0 0 2.1600 -2.4200 0.0000 C 0 0 0 0 0 0 -1.1900 -2.4200 0.0000 C 0 0 0 0 0 0 -2.0300 -1.9400 0.0000 C 0 0 0 0 0 0 -2.0300 -0.9700 0.0000 C 0 0 0 0 0 0 -1.1900 -0.4800 0.0000 C 0 0 0 0 0 0 -1.1900 0.4800 0.0000 O 0 0 0 0 0 0 -3.0000 -1.9400 0.0000 C 0 0 0 0 0 0 -2.8700 -2.4200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 2 0 4 14 1 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 3 0 15 16 1 0 16 17 1 0 16 20 1 0 16 21 1 0 17 18 1 0 18 19 2 0 M END > (7233) R405949 > (7233) C17H18N2OS > (7233) 298.408813476563 > (7233) > (7233) 91 > (7233) A > (7233) 6 > (7233) MyriaScreenII > (7233) http://myriascreen.com/ > (7233) C12=C(NC(=C(C1c1cccs1)C#N)C)CC(CC2=O)(C)C > (7233) 2,7,7-trimethyl-5-oxo-4-(2-thienyl)-1,4,6,7,8-pentahydroquinoline-3-carbonitri le > (7233) 3 > (7233) 4 > (7233) 1 > (7233) -4.47911596298218 > (7233) 3.86824131011963 > (7233) 1 > (7233) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 N 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.5000 0.0000 O 0 0 0 0 0 0 -2.6000 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 O 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 15 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 16 1 0 17 18 3 0 21 22 3 0 M END > (7234) R405965 > (7234) C17H17N3O2 > (7234) 295.341003417969 > (7234) > (7234) 91 > (7234) B > (7234) 6 > (7234) MyriaScreenII > (7234) http://myriascreen.com/ > (7234) C1(=C(NC(=C(C1c1c(ccc(c1)OC)OC)C#N)C)C)C#N > (7234) 4-(2,5-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile > (7234) 5 > (7234) 4 > (7234) 3 > (7234) -4.04716062545776 > (7234) 2.5661985874176 > (7234) 2 > (7234) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 -1.9200 0.0000 C 0 0 0 0 0 0 0.0000 -2.4000 0.0000 N 0 0 0 0 0 0 0.8300 -1.9200 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.9600 0.0000 O 0 0 0 0 0 0 0.8300 1.9200 0.0000 C 0 0 0 0 0 0 0.0000 2.4000 0.0000 C 0 0 0 0 0 0 -0.8300 0.9600 0.0000 C 0 0 0 0 0 0 1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 2.5000 -0.9600 0.0000 N 0 0 0 0 0 0 1.6600 -2.4000 0.0000 C 0 0 0 0 0 0 -1.6600 -2.4000 0.0000 C 0 0 0 0 0 0 -1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 -0.9600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 2 0 4 14 1 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 3 0 16 17 3 0 M END > (7235) R406147 > (7235) C13H11N3O > (7235) 225.249954223633 > (7235) > (7235) 91 > (7235) C > (7235) 6 > (7235) MyriaScreenII > (7235) http://myriascreen.com/ > (7235) C1(=C(NC(=C(C1c1occc1)C#N)C)C)C#N > (7235) 4-(2-furyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile > (7235) 4 > (7235) 4 > (7235) 1 > (7235) -3.50576949119568 > (7235) 1.93079364299774 > (7235) 1 > (7235) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -3.0000 0.0000 N 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 3.0000 0.0000 F 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 N 0 0 0 0 0 0 1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 3 0 18 19 3 0 M END > (7236) R406236 > (7236) C15H12FN3 > (7236) 253.278900146484 > (7236) > (7236) 91 > (7236) D > (7236) 6 > (7236) MyriaScreenII > (7236) http://myriascreen.com/ > (7236) C1(=C(NC(=C(C1c1ccc(cc1)F)C#N)C)C)C#N > (7236) 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile > (7236) 3 > (7236) 4 > (7236) 0 > (7236) -3.88568544387817 > (7236) 2.76037573814392 > (7236) 0 > (7236) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.0000 -3.2500 0.0000 N 0 0 0 0 0 0 0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 2.7500 0.0000 N 0 0 0 0 0 0 0.8700 3.2500 0.0000 C 0 0 0 0 0 0 -0.8700 3.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 N 0 0 0 0 0 0 1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 13 15 1 0 16 17 3 0 20 21 3 0 M END > (7237) R406325 > (7237) C17H18N4 > (7237) 278.356872558594 > (7237) > (7237) 91 > (7237) E > (7237) 6 > (7237) MyriaScreenII > (7237) http://myriascreen.com/ > (7237) C1(=C(NC(=C(C1c1ccc(cc1)N(C)C)C#N)C)C)C#N > (7237) 4-[4-(dimethylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitril e > (7237) 4 > (7237) 4 > (7237) 0 > (7237) -4.24652528762817 > (7237) 3.18374276161194 > (7237) 0 > (7237) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.0000 -3.2500 0.0000 N 0 0 0 0 0 0 0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 O 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 2.7500 0.0000 C 0 0 0 0 0 0 -0.8700 3.2500 0.0000 C 0 0 0 0 0 0 -1.7300 2.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 N 0 0 0 0 0 0 1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 3 0 20 21 3 0 M END > (7238) R407089 > (7238) C17H17N3O > (7238) 279.341613769531 > (7238) > (7238) 91 > (7238) F > (7238) 6 > (7238) MyriaScreenII > (7238) http://myriascreen.com/ > (7238) C1(=C(NC(=C(C1COCc1ccccc1)C#N)C)C)C#N > (7238) 2,6-dimethyl-4-[(phenylmethoxy)methyl]-1,4-dihydropyridine-3,5-dicarbonitrile > (7238) 4 > (7238) 4 > (7238) 3 > (7238) -3.91169023513794 > (7238) 2.14964032173157 > (7238) 1 > (7238) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 3.8100 -1.9900 0.0000 C 0 0 0 0 0 0 4.7900 -2.1700 0.0000 C 0 0 0 0 0 0 5.4400 -1.4000 0.0000 N 0 0 0 0 0 0 5.0900 -0.4600 0.0000 C 0 0 0 0 0 0 4.1100 -0.2900 0.0000 C 0 0 0 0 0 0 3.4700 -1.0600 0.0000 C 0 0 0 0 0 0 3.1300 -0.1200 0.0000 C 0 0 0 0 0 0 2.1400 0.0600 0.0000 O 0 0 0 0 0 0 1.8000 1.0000 0.0000 C 0 0 0 0 0 0 1.8000 2.0000 0.0000 C 0 0 0 0 0 0 0.9300 2.5000 0.0000 C 0 0 0 0 0 0 0.9300 3.5000 0.0000 C 0 0 0 0 0 0 1.8000 4.0000 0.0000 C 0 0 0 0 0 0 2.6700 3.5000 0.0000 C 0 0 0 0 0 0 2.6700 2.5000 0.0000 C 0 0 0 0 0 0 3.7700 0.6500 0.0000 C 0 0 0 0 0 0 4.4100 1.4200 0.0000 C 0 0 0 0 0 0 5.4000 1.2400 0.0000 C 0 0 0 0 0 0 5.7400 0.3000 0.0000 C 0 0 0 0 0 0 6.3800 1.0700 0.0000 C 0 0 0 0 0 0 6.0400 2.0100 0.0000 C 0 0 0 0 0 0 2.7800 0.8200 0.0000 O 0 0 0 0 0 0 5.1300 -3.1100 0.0000 C 0 0 0 0 0 0 4.4900 -3.8700 0.0000 C 0 0 0 0 0 0 3.5100 -3.7000 0.0000 C 0 0 0 0 0 0 3.1700 -2.7600 0.0000 C 0 0 0 0 0 0 2.1800 -2.5900 0.0000 O 0 0 0 0 0 0 4.3200 -4.8600 0.0000 C 0 0 0 0 0 0 4.8300 -4.8100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 16 22 2 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 23 24 1 0 24 25 1 0 24 28 1 0 24 29 1 0 25 26 1 0 26 27 2 0 M END > (7239) R407097 > (7239) C25H31NO3 > (7239) 393.526092529297 > (7239) > (7239) 91 > (7239) G > (7239) 6 > (7239) MyriaScreenII > (7239) http://myriascreen.com/ > (7239) C12=C(NC3=C(C1COCc1ccccc1)C(CC(C3)(C)C)=O)CC(CC2=O)(C)C > (7239) 3,3,6,6-tetramethyl-9-[(phenylmethoxy)methyl]-2,3,4,5,6,7,9,10-octahydroacridi ne-1,8-dione > (7239) 4 > (7239) 4 > (7239) 3 > (7239) -5.38205909729004 > (7239) 4.98861265182495 > (7239) 3 > (7239) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.8000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8000 -2.2500 0.0000 C 0 0 0 0 0 0 0.0700 -2.7500 0.0000 N 0 0 0 0 0 0 0.9300 -2.2500 0.0000 C 0 0 0 0 0 0 0.9300 -1.2500 0.0000 C 0 0 0 0 0 0 0.0700 -0.7500 0.0000 C 0 0 0 0 0 0 0.0700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8000 0.7500 0.0000 C 0 0 0 0 0 0 -0.8000 1.7500 0.0000 C 0 0 0 0 0 0 0.0700 2.2500 0.0000 C 0 0 0 0 0 0 0.9300 1.7500 0.0000 C 0 0 0 0 0 0 0.9300 0.7500 0.0000 C 0 0 0 0 0 0 0.0700 3.2500 0.0000 Cl 0 0 0 0 0 0 -1.6600 1.2500 0.0000 Cl 0 0 0 0 0 0 1.8000 -0.7500 0.0000 C 0 0 0 0 0 0 2.6600 -1.2500 0.0000 C 0 0 0 0 0 0 2.6600 -2.2500 0.0000 C 0 0 0 0 0 0 1.8000 -2.7500 0.0000 C 0 0 0 0 0 0 2.6600 -3.2500 0.0000 C 0 0 0 0 0 0 3.5300 -2.7500 0.0000 C 0 0 0 0 0 0 1.8000 0.2500 0.0000 O 0 0 0 0 0 0 -1.6600 -2.7500 0.0000 C 0 0 0 0 0 0 -2.5300 -2.2500 0.0000 C 0 0 0 0 0 0 -2.5300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.6600 -0.7500 0.0000 C 0 0 0 0 0 0 -1.6600 0.2500 0.0000 O 0 0 0 0 0 0 -3.5300 -2.2500 0.0000 C 0 0 0 0 0 0 -3.4000 -2.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 22 23 1 0 23 24 1 0 23 27 1 0 23 28 1 0 24 25 1 0 25 26 2 0 M END > (7240) R407119 > (7240) C23H25Cl2NO2 > (7240) 418.362426757813 > (7240) > (7240) 91 > (7240) H > (7240) 6 > (7240) MyriaScreenII > (7240) http://myriascreen.com/ > (7240) C12=C(NC3=C(C1c1c(cc(cc1)Cl)Cl)C(CC(C3)(C)C)=O)CC(CC2=O)(C)C > (7240) 9-(2,4-dichlorophenyl)-3,3,6,6-tetramethyl-2,3,4,5,6,7,9,10-octahydroacridine- 1,8-dione > (7240) 3 > (7240) 3 > (7240) 1 > (7240) -5.81096220016479 > (7240) 6.61481142044067 > (7240) 2 > (7240) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 11 0 0 0 0 0 0 0 0999 V2000 0.1000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.7700 -1.5000 0.0000 C 0 0 0 0 0 0 -1.6400 -1.0000 0.0000 C 0 0 0 0 0 0 -1.6400 0.0000 0.0000 C 0 0 0 0 0 0 -0.7700 0.5000 0.0000 C 0 0 0 0 0 0 0.1000 0.0000 0.0000 C 0 0 0 0 0 0 1.0500 0.3100 0.0000 N 0 0 0 0 0 0 1.6400 -0.5000 0.0000 C 0 0 0 0 0 0 1.0500 -1.3100 0.0000 N 0 0 0 0 0 0 -0.7700 1.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 M END > (7241) ST059090 > (7241) C7H7N3 > (7241) 133.152801513672 > (7241) 2HCl > (7241) 91 > (7241) A > (7241) 7 > (7241) MyriaScreenII > (7241) http://myriascreen.com/ > (7241) c12cccc(c1nc[nH]2)N > (7241) benzimidazole-4-ylamine > (7241) 3 > (7241) 4 > (7241) 0 > (7241) -2.69725751876831 > (7241) 0.880127012729645 > (7241) 0 > (7241) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 4.5200 0.8400 0.0000 C 0 0 0 0 0 0 4.0200 -0.0300 0.0000 C 0 0 0 0 0 0 3.0200 -0.0300 0.0000 C 0 0 0 0 0 0 2.5200 0.8400 0.0000 C 0 0 0 0 0 0 3.0200 1.7000 0.0000 C 0 0 0 0 0 0 4.0200 1.7000 0.0000 C 0 0 0 0 0 0 4.5200 2.5700 0.0000 C 0 0 0 0 0 0 1.5200 0.8400 0.0000 O 0 0 0 0 0 0 1.0200 -0.0300 0.0000 C 0 0 0 0 0 0 0.0200 -0.0300 0.0000 C 0 0 0 0 0 0 -0.4800 -0.8900 0.0000 N 0 0 0 0 0 0 -1.4800 -0.8900 0.0000 N 0 0 0 0 0 0 -1.9800 -1.7600 0.0000 C 0 0 0 0 0 0 -2.9800 -1.7600 0.0000 C 0 0 0 0 0 0 -3.5700 -0.9500 0.0000 C 0 0 0 0 0 0 -4.5200 -1.2600 0.0000 C 0 0 0 0 0 0 -4.5200 -2.2600 0.0000 C 0 0 0 0 0 0 -3.5700 -2.5700 0.0000 O 0 0 0 0 0 0 -0.4800 0.8400 0.0000 O 0 0 0 0 0 0 4.5200 -0.8900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 19 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (7242) ST059429 > (7242) C15H16N2O3 > (7242) 272.3037109375 > (7242) > (7242) 91 > (7242) B > (7242) 7 > (7242) MyriaScreenII > (7242) http://myriascreen.com/ > (7242) c1c(cc(cc1C)OCC(N =C\c1occc1)=O)C > (7242) N-((1E)-2-(2-furyl)-1-azavinyl)-2-(3,5-dimethylphenoxy)acetamide > (7242) 5 > (7242) 4 > (7242) 4 > (7242) -4.06338500976563 > (7242) 3.15652465820313 > (7242) 3 > (7242) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 2.2400 0.8400 0.0000 C 0 0 0 0 0 0 1.9300 -0.1100 0.0000 S 0 0 0 0 0 0 0.9500 -0.1200 0.0000 C 0 0 0 0 0 0 0.6300 0.8300 0.0000 N 0 0 0 0 0 0 1.4300 1.4200 0.0000 C 0 0 0 0 0 0 1.4100 2.4100 0.0000 C 0 0 0 0 0 0 0.3400 -0.9500 0.0000 N 0 0 0 0 0 0 -0.6600 -0.9500 0.0000 C 0 0 0 0 0 0 -0.9600 -1.8700 0.0000 C 0 0 0 0 0 0 -1.9800 -2.1000 0.0000 C 0 0 0 0 0 0 -2.6600 -1.3800 0.0000 C 0 0 0 0 0 0 -2.3700 -0.3900 0.0000 Cl 0 0 0 0 0 0 -3.6300 -1.5800 0.0000 C 0 0 0 0 0 0 -3.9400 -2.5000 0.0000 C 0 0 0 0 0 0 -3.2800 -3.2600 0.0000 C 0 0 0 0 0 0 -2.2900 -3.0600 0.0000 C 0 0 0 0 0 0 -1.6000 -3.7900 0.0000 F 0 0 0 0 0 0 -1.2300 -0.1700 0.0000 O 0 0 0 0 0 0 3.2000 1.1700 0.0000 C 0 0 0 0 0 0 3.3900 2.1300 0.0000 O 0 0 0 0 0 0 3.9400 0.5400 0.0000 O 0 0 0 0 0 0 3.7500 -0.4600 0.0000 C 0 0 0 0 0 0 4.5300 -1.1200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 19 1 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 10 16 2 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 M END > (7243) ST059471 > (7243) C15H14ClFN2O3S > (7243) 356.804931640625 > (7243) > (7243) 91 > (7243) C > (7243) 7 > (7243) MyriaScreenII > (7243) http://myriascreen.com/ > (7243) c1(sc(NC(Cc2c(Cl)cccc2F)=O)nc1C)C(=O)OCC > (7243) ethyl 2-[2-(2-chloro-6-fluorophenyl)acetylamino]-4-methyl-1,3-thiazole-5-carbo xylate > (7243) 5 > (7243) 4 > (7243) 5 > (7243) -4.45888233184814 > (7243) 3.596755027771 > (7243) 3 > (7243) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.9400 -1.2000 0.0000 N 0 0 0 0 0 0 -2.6700 -0.4900 0.0000 C 0 0 0 0 0 0 -2.2400 0.3900 0.0000 C 0 0 0 0 0 0 -1.2500 0.2600 0.0000 C 0 0 0 0 0 0 -0.5600 0.9700 0.0000 C 0 0 0 0 0 0 0.4400 0.9700 0.0000 N 0 0 0 0 0 0 1.0500 1.7900 0.0000 C 0 0 0 0 0 0 2.0300 1.6900 0.0000 C 0 0 0 0 0 0 2.6500 2.4900 0.0000 C 0 0 0 0 0 0 2.2300 3.3800 0.0000 C 0 0 0 0 0 0 1.2400 3.4800 0.0000 C 0 0 0 0 0 0 0.6600 2.7000 0.0000 C 0 0 0 0 0 0 2.8700 4.1800 0.0000 C 0 0 0 0 0 0 3.6700 2.4000 0.0000 Cl 0 0 0 0 0 0 -0.8400 1.9100 0.0000 O 0 0 0 0 0 0 -1.0800 -0.7500 0.0000 C 0 0 0 0 0 0 -3.6700 -0.6500 0.0000 O 0 0 0 0 0 0 -2.0300 -2.2000 0.0000 C 0 0 0 0 0 0 -1.2300 -2.7900 0.0000 C 0 0 0 0 0 0 -1.3100 -3.7600 0.0000 C 0 0 0 0 0 0 -2.2400 -4.1800 0.0000 C 0 0 0 0 0 0 -3.0600 -3.6000 0.0000 C 0 0 0 0 0 0 -2.9600 -2.5900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 14 1 0 10 11 2 0 10 13 1 0 11 12 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (7244) ST059487 > (7244) C18H23ClN2O2 > (7244) 334.845611572266 > (7244) > (7244) 91 > (7244) D > (7244) 7 > (7244) MyriaScreenII > (7244) http://myriascreen.com/ > (7244) N1(C(CC(C1)C(Nc1cc(Cl)c(cc1)C)=O)=O)C1CCCCC1 > (7244) N-(3-chloro-4-methylphenyl)(1-cyclohexyl-5-oxopyrrolidin-3-yl)carboxamide > (7244) 4 > (7244) 4 > (7244) 2 > (7244) -4.87112998962402 > (7244) 4.75870275497437 > (7244) 2 > (7244) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.8700 -0.1300 0.0000 N 0 0 0 0 0 0 -2.6700 0.5500 0.0000 C 0 0 0 0 0 0 -2.2500 1.4800 0.0000 C 0 0 0 0 0 0 -1.2900 1.3600 0.0000 C 0 0 0 0 0 0 -0.6000 2.1100 0.0000 C 0 0 0 0 0 0 0.3800 2.1100 0.0000 N 0 0 0 0 0 0 1.0600 2.8900 0.0000 C 0 0 0 0 0 0 1.9500 2.7600 0.0000 C 0 0 0 0 0 0 2.6300 3.4600 0.0000 C 0 0 0 0 0 0 3.6500 3.3400 0.0000 Cl 0 0 0 0 0 0 2.2600 4.4200 0.0000 C 0 0 0 0 0 0 1.3100 4.6200 0.0000 C 0 0 0 0 0 0 0.6600 3.7900 0.0000 C 0 0 0 0 0 0 2.3400 1.8000 0.0000 C 0 0 0 0 0 0 -0.8700 3.1000 0.0000 O 0 0 0 0 0 0 -1.1100 0.3500 0.0000 C 0 0 0 0 0 0 -3.6500 0.3400 0.0000 O 0 0 0 0 0 0 -1.9300 -1.1200 0.0000 C 0 0 0 0 0 0 -1.1400 -1.6100 0.0000 C 0 0 0 0 0 0 -1.1800 -2.6400 0.0000 C 0 0 0 0 0 0 -2.0700 -3.0600 0.0000 C 0 0 0 0 0 0 -2.9200 -2.5100 0.0000 C 0 0 0 0 0 0 -2.8300 -1.5100 0.0000 C 0 0 0 0 0 0 -2.1500 -4.1200 0.0000 O 0 0 0 0 0 0 -3.0000 -4.6200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 1 0 7 13 2 0 8 9 2 0 8 14 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 24 25 1 0 M END > (7245) ST059519 > (7245) C19H19ClN2O3 > (7245) 358.824249267578 > (7245) > (7245) 91 > (7245) E > (7245) 7 > (7245) MyriaScreenII > (7245) http://myriascreen.com/ > (7245) N1(C(CC(C1)C(Nc1c(c(Cl)ccc1)C)=O)=O)c1ccc(cc1)OC > (7245) N-(3-chloro-2-methylphenyl)[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carboxami de > (7245) 5 > (7245) 4 > (7245) 1 > (7245) -4.71829509735107 > (7245) 3.97157073020935 > (7245) 3 > (7245) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.9100 -0.1100 0.0000 N 0 0 0 0 0 0 -2.7100 0.5800 0.0000 C 0 0 0 0 0 0 -2.3000 1.5100 0.0000 C 0 0 0 0 0 0 -1.3400 1.3900 0.0000 C 0 0 0 0 0 0 -0.6400 2.1400 0.0000 C 0 0 0 0 0 0 0.3400 2.1400 0.0000 N 0 0 0 0 0 0 1.0600 2.9000 0.0000 C 0 0 0 0 0 0 1.9900 2.7200 0.0000 C 0 0 0 0 0 0 2.6600 3.4200 0.0000 C 0 0 0 0 0 0 3.7000 3.2800 0.0000 Cl 0 0 0 0 0 0 2.3400 4.3700 0.0000 C 0 0 0 0 0 0 1.4200 4.5800 0.0000 C 0 0 0 0 0 0 0.7500 3.8500 0.0000 C 0 0 0 0 0 0 2.3100 1.7300 0.0000 Cl 0 0 0 0 0 0 -0.9100 3.1300 0.0000 O 0 0 0 0 0 0 -1.1500 0.3700 0.0000 C 0 0 0 0 0 0 -3.7000 0.3600 0.0000 O 0 0 0 0 0 0 -1.9800 -1.0900 0.0000 C 0 0 0 0 0 0 -1.1900 -1.5800 0.0000 C 0 0 0 0 0 0 -1.2200 -2.6200 0.0000 C 0 0 0 0 0 0 -2.1200 -3.0300 0.0000 C 0 0 0 0 0 0 -2.9600 -2.4800 0.0000 C 0 0 0 0 0 0 -2.8700 -1.4900 0.0000 C 0 0 0 0 0 0 -2.1900 -4.0900 0.0000 O 0 0 0 0 0 0 -3.0500 -4.5800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 1 0 7 13 2 0 8 9 2 0 8 14 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 24 25 1 0 M END > (7246) ST059523 > (7246) C18H16Cl2N2O3 > (7246) 379.242126464844 > (7246) > (7246) 91 > (7246) F > (7246) 7 > (7246) MyriaScreenII > (7246) http://myriascreen.com/ > (7246) N1(C(CC(C1)C(Nc1c(c(Cl)ccc1)Cl)=O)=O)c1ccc(cc1)OC > (7246) N-(2,3-dichlorophenyl)[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carboxamide > (7246) 5 > (7246) 4 > (7246) 1 > (7246) -4.72512006759644 > (7246) 4.01318073272705 > (7246) 3 > (7246) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.6400 -1.8500 0.0000 N 0 0 0 0 0 0 0.1700 -2.4200 0.0000 C 0 0 0 0 0 0 0.9900 -1.8800 0.0000 C 0 0 0 0 0 0 0.7000 -0.9000 0.0000 C 0 0 0 0 0 0 1.2800 -0.0700 0.0000 C 0 0 0 0 0 0 2.2700 -0.0700 0.0000 N 0 0 0 0 0 0 2.9600 0.6800 0.0000 C 0 0 0 0 0 0 2.6200 1.6200 0.0000 C 0 0 0 0 0 0 3.2700 2.3700 0.0000 C 0 0 0 0 0 0 4.2500 2.1900 0.0000 C 0 0 0 0 0 0 4.5800 1.2100 0.0000 C 0 0 0 0 0 0 3.9000 0.4800 0.0000 C 0 0 0 0 0 0 4.2300 -0.4500 0.0000 C 0 0 0 0 0 0 2.9700 3.3400 0.0000 Cl 0 0 0 0 0 0 0.8700 0.8800 0.0000 O 0 0 0 0 0 0 -0.3100 -0.9600 0.0000 C 0 0 0 0 0 0 0.2100 -3.1600 0.0000 O 0 0 0 0 0 0 -1.5200 -2.0700 0.0000 C 0 0 0 0 0 0 -2.3100 -1.3300 0.0000 C 0 0 0 0 0 0 -3.3100 -1.5600 0.0000 C 0 0 0 0 0 0 -3.5600 -2.6400 0.0000 C 0 0 0 0 0 0 -2.8400 -3.3400 0.0000 C 0 0 0 0 0 0 -1.7900 -3.0600 0.0000 C 0 0 0 0 0 0 -4.5800 -2.8700 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (7247) ST059556 > (7247) C18H16ClFN2O2 > (7247) 346.788421630859 > (7247) > (7247) 91 > (7247) G > (7247) 7 > (7247) MyriaScreenII > (7247) http://myriascreen.com/ > (7247) N1(C(CC(C1)C(Nc1cc(Cl)ccc1C)=O)=O)c1ccc(cc1)F > (7247) N-(5-chloro-2-methylphenyl)[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carboxamid e > (7247) 4 > (7247) 4 > (7247) 1 > (7247) -4.65596485137939 > (7247) 4.11003828048706 > (7247) 2 > (7247) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 -1.8600 -3.4900 0.0000 N 0 0 0 0 0 0 -1.0600 -4.0500 0.0000 C 0 0 0 0 0 0 -0.2400 -3.5100 0.0000 C 0 0 0 0 0 0 -0.5300 -2.5300 0.0000 C 0 0 0 0 0 0 0.0500 -1.7000 0.0000 C 0 0 0 0 0 0 1.0400 -1.7000 0.0000 N 0 0 0 0 0 0 1.7700 -1.0100 0.0000 C 0 0 0 0 0 0 1.5100 -0.0600 0.0000 C 0 0 0 0 0 0 2.2100 0.6400 0.0000 C 0 0 0 0 0 0 3.1600 0.3900 0.0000 C 0 0 0 0 0 0 3.4300 -0.5700 0.0000 C 0 0 0 0 0 0 2.7600 -1.2900 0.0000 C 0 0 0 0 0 0 3.0500 -2.2300 0.0000 C 0 0 0 0 0 0 3.8600 1.1100 0.0000 C 0 0 0 0 0 0 4.8200 0.8200 0.0000 C 0 0 0 0 0 0 5.8000 0.5700 0.0000 N 0 0 0 0 0 0 3.6000 2.0500 0.0000 C 0 0 0 0 0 0 4.3100 2.7500 0.0000 C 0 0 0 0 0 0 4.0500 3.7300 0.0000 C 0 0 0 0 0 0 3.0700 3.9800 0.0000 C 0 0 0 0 0 0 2.3800 3.2900 0.0000 C 0 0 0 0 0 0 2.6200 2.3100 0.0000 C 0 0 0 0 0 0 2.8200 4.9700 0.0000 Cl 0 0 0 0 0 0 1.9400 1.6200 0.0000 Cl 0 0 0 0 0 0 -0.3600 -0.7600 0.0000 O 0 0 0 0 0 0 -1.5400 -2.5900 0.0000 C 0 0 0 0 0 0 -1.0200 -4.7900 0.0000 O 0 0 0 0 0 0 -2.7500 -3.7000 0.0000 C 0 0 0 0 0 0 -3.0100 -4.6900 0.0000 C 0 0 0 0 0 0 -4.0600 -4.9700 0.0000 C 0 0 0 0 0 0 -4.7800 -4.2700 0.0000 C 0 0 0 0 0 0 -4.5300 -3.2000 0.0000 C 0 0 0 0 0 0 -3.5300 -2.9700 0.0000 C 0 0 0 0 0 0 -5.8000 -4.5000 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 26 1 0 1 28 1 0 2 3 1 0 2 27 2 0 3 4 1 0 4 5 1 0 4 26 1 0 5 6 1 0 5 25 2 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 24 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 1 0 14 15 1 0 14 17 1 0 15 16 3 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 28 29 1 0 28 33 2 0 29 30 2 0 30 31 1 0 31 32 2 0 31 34 1 0 32 33 1 0 M END > (7248) ST059569 > (7248) C26H20Cl2FN3O2 > (7248) 496.367614746094 > (7248) > (7248) 91 > (7248) H > (7248) 7 > (7248) MyriaScreenII > (7248) http://myriascreen.com/ > (7248) N1(C(CC(C1)C(Nc1cc(Cl)c(cc1C)C(C#N)c1ccc(cc1)Cl)=O)=O)c1ccc(cc1)F > (7248) N-{5-chloro-4-[(4-chlorophenyl)cyanomethyl]-2-methylphenyl}[1-(4-fluorophenyl) -5-oxopyrrolidin-3-yl]carboxamide > (7248) 5 > (7248) 3 > (7248) 2 > (7248) -5.91728973388672 > (7248) 6.04467964172363 > (7248) 2 > (7248) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.8500 -0.4900 0.0000 N 0 0 0 0 0 0 -2.6500 0.1900 0.0000 C 0 0 0 0 0 0 -2.2400 1.1200 0.0000 C 0 0 0 0 0 0 -1.2800 1.0000 0.0000 C 0 0 0 0 0 0 -0.5800 1.7500 0.0000 C 0 0 0 0 0 0 0.4000 1.7500 0.0000 N 0 0 0 0 0 0 1.0200 2.5700 0.0000 C 0 0 0 0 0 0 1.9900 2.4700 0.0000 C 0 0 0 0 0 0 2.6100 3.2700 0.0000 C 0 0 0 0 0 0 2.2100 4.1700 0.0000 C 0 0 0 0 0 0 1.2000 4.2500 0.0000 C 0 0 0 0 0 0 0.6400 3.4700 0.0000 C 0 0 0 0 0 0 2.8400 4.9700 0.0000 C 0 0 0 0 0 0 3.6400 3.1800 0.0000 Cl 0 0 0 0 0 0 -0.8500 2.7500 0.0000 O 0 0 0 0 0 0 -1.0900 0.0000 0.0000 C 0 0 0 0 0 0 -3.6400 -0.0100 0.0000 O 0 0 0 0 0 0 -1.9200 -1.4700 0.0000 C 0 0 0 0 0 0 -2.8100 -1.8700 0.0000 C 0 0 0 0 0 0 -2.9000 -2.8600 0.0000 C 0 0 0 0 0 0 -2.0600 -3.4200 0.0000 C 0 0 0 0 0 0 -1.1600 -3.0000 0.0000 C 0 0 0 0 0 0 -1.1300 -1.9700 0.0000 C 0 0 0 0 0 0 -2.1300 -4.4700 0.0000 O 0 0 0 0 0 0 -2.9900 -4.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 14 1 0 10 11 2 0 10 13 1 0 11 12 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 1 0 M END > (7249) ST059707 > (7249) C19H19ClN2O3 > (7249) 358.824249267578 > (7249) > (7249) 91 > (7249) A > (7249) 8 > (7249) MyriaScreenII > (7249) http://myriascreen.com/ > (7249) N1(C(CC(C1)C(Nc1cc(Cl)c(cc1)C)=O)=O)c1ccc(cc1)OC > (7249) N-(3-chloro-4-methylphenyl)[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carboxami de > (7249) 5 > (7249) 4 > (7249) 1 > (7249) -4.72902536392212 > (7249) 4.00863027572632 > (7249) 3 > (7249) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -6.0600 2.5200 0.0000 C 0 0 0 0 0 0 -5.1700 2.0200 0.0000 C 0 0 0 0 0 0 -5.1500 1.0200 0.0000 C 0 0 0 0 0 0 -4.2900 0.5300 0.0000 C 0 0 0 0 0 0 -3.4400 1.0200 0.0000 C 0 0 0 0 0 0 -3.4400 2.0200 0.0000 C 0 0 0 0 0 0 -4.2900 2.5200 0.0000 C 0 0 0 0 0 0 -2.5400 0.5000 0.0000 N 0 0 0 0 0 0 -1.6800 1.0200 0.0000 C 0 0 0 0 0 0 -0.8300 0.5300 0.0000 C 0 0 0 0 0 0 0.0400 1.0200 0.0000 C 0 0 0 0 0 0 0.8900 0.5300 0.0000 N 0 0 0 0 0 0 0.8900 -0.4900 0.0000 C 0 0 0 0 0 0 1.7400 -0.9900 0.0000 C 0 0 0 0 0 0 2.6200 -0.4900 0.0000 N 0 0 0 0 0 0 3.4800 -0.9900 0.0000 C 0 0 0 0 0 0 3.4800 -1.9900 0.0000 C 0 0 0 0 0 0 4.3300 -2.4900 0.0000 C 0 0 0 0 0 0 5.2000 -2.0000 0.0000 C 0 0 0 0 0 0 5.2100 -0.9900 0.0000 C 0 0 0 0 0 0 4.3500 -0.4900 0.0000 C 0 0 0 0 0 0 6.0600 -2.5200 0.0000 Cl 0 0 0 0 0 0 2.6200 0.5300 0.0000 C 0 0 0 0 0 0 1.7500 1.0200 0.0000 C 0 0 0 0 0 0 -1.6800 2.0200 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 25 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 24 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 23 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 23 24 1 0 M END > (7250) ST059857 > (7250) C20H24ClN3O > (7250) 357.882873535156 > (7250) > (7250) 91 > (7250) B > (7250) 8 > (7250) MyriaScreenII > (7250) http://myriascreen.com/ > (7250) Cc1ccc(NC(CCN2CCN(c3ccc(cc3)Cl)CC2)=O)cc1 > (7250) 3-[4-(4-chlorophenyl)piperazinyl]-N-(4-methylphenyl)propanamide > (7250) 4 > (7250) 4 > (7250) 2 > (7250) -5.01427459716797 > (7250) 4.60619497299194 > (7250) 1 > (7250) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.7500 -0.9000 0.0000 N 0 0 0 0 0 0 -2.5500 -0.2100 0.0000 C 0 0 0 0 0 0 -2.1300 0.7100 0.0000 C 0 0 0 0 0 0 -1.1700 0.5900 0.0000 C 0 0 0 0 0 0 -0.4800 1.3400 0.0000 C 0 0 0 0 0 0 0.5100 1.3400 0.0000 N 0 0 0 0 0 0 1.1300 2.1400 0.0000 C 0 0 0 0 0 0 0.7400 3.0600 0.0000 C 0 0 0 0 0 0 1.3400 3.8300 0.0000 C 0 0 0 0 0 0 2.3100 3.7300 0.0000 C 0 0 0 0 0 0 2.9200 4.5500 0.0000 C 0 0 0 0 0 0 3.5300 5.3800 0.0000 N 0 0 0 0 0 0 2.7200 2.8500 0.0000 C 0 0 0 0 0 0 2.1200 2.0300 0.0000 C 0 0 0 0 0 0 0.9300 4.7600 0.0000 Cl 0 0 0 0 0 0 -0.7400 2.3300 0.0000 O 0 0 0 0 0 0 -0.9900 -0.4100 0.0000 C 0 0 0 0 0 0 -3.5300 -0.4200 0.0000 O 0 0 0 0 0 0 -1.8100 -1.8900 0.0000 C 0 0 0 0 0 0 -1.0200 -2.3800 0.0000 C 0 0 0 0 0 0 -1.0500 -3.4100 0.0000 C 0 0 0 0 0 0 -1.9500 -3.8300 0.0000 C 0 0 0 0 0 0 -2.7900 -3.2700 0.0000 C 0 0 0 0 0 0 -2.7100 -2.2800 0.0000 C 0 0 0 0 0 0 -2.0200 -4.8900 0.0000 O 0 0 0 0 0 0 -2.8800 -5.3800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 19 1 0 2 3 1 0 2 18 2 0 3 4 1 0 4 5 1 0 4 17 1 0 5 6 1 0 5 16 2 0 6 7 1 0 7 8 2 0 7 14 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 13 1 0 11 12 3 0 13 14 2 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 22 25 1 0 23 24 1 0 25 26 1 0 M END > (7251) ST059986 > (7251) C19H16ClN3O3 > (7251) 369.807159423828 > (7251) > (7251) 91 > (7251) C > (7251) 8 > (7251) MyriaScreenII > (7251) http://myriascreen.com/ > (7251) N1(C(CC(C1)C(Nc1cc(Cl)c(cc1)C#N)=O)=O)c1ccc(cc1)OC > (7251) N-(3-chloro-4-cyanophenyl)[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carboxamid e > (7251) 6 > (7251) 4 > (7251) 1 > (7251) -4.39407253265381 > (7251) 2.84999942779541 > (7251) 3 > (7251) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.0000 -2.1700 0.0000 N 0 0 0 0 0 0 -0.1900 -2.7300 0.0000 C 0 0 0 0 0 0 0.6300 -2.1900 0.0000 C 0 0 0 0 0 0 0.3400 -1.2100 0.0000 C 0 0 0 0 0 0 0.9200 -0.3800 0.0000 C 0 0 0 0 0 0 1.9100 -0.3800 0.0000 N 0 0 0 0 0 0 2.5300 0.4300 0.0000 C 0 0 0 0 0 0 2.1500 1.3300 0.0000 C 0 0 0 0 0 0 2.7400 2.1200 0.0000 C 0 0 0 0 0 0 3.7000 2.0100 0.0000 C 0 0 0 0 0 0 4.3200 2.8300 0.0000 C 0 0 0 0 0 0 4.9300 3.6500 0.0000 N 0 0 0 0 0 0 4.1300 1.1300 0.0000 C 0 0 0 0 0 0 3.5200 0.3100 0.0000 C 0 0 0 0 0 0 2.3300 3.0300 0.0000 Cl 0 0 0 0 0 0 0.5100 0.5600 0.0000 O 0 0 0 0 0 0 -0.6800 -1.2700 0.0000 C 0 0 0 0 0 0 -0.1600 -3.4700 0.0000 O 0 0 0 0 0 0 -1.8800 -2.3800 0.0000 C 0 0 0 0 0 0 -2.6700 -1.6500 0.0000 C 0 0 0 0 0 0 -3.6700 -1.8800 0.0000 C 0 0 0 0 0 0 -3.9200 -2.9500 0.0000 C 0 0 0 0 0 0 -3.2000 -3.6500 0.0000 C 0 0 0 0 0 0 -2.1500 -3.3700 0.0000 C 0 0 0 0 0 0 -4.9300 -3.1800 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 19 1 0 2 3 1 0 2 18 2 0 3 4 1 0 4 5 1 0 4 17 1 0 5 6 1 0 5 16 2 0 6 7 1 0 7 8 2 0 7 14 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 13 1 0 11 12 3 0 13 14 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 M END > (7252) ST060015 > (7252) C18H13ClFN3O2 > (7252) 357.771331787109 > (7252) > (7252) 91 > (7252) D > (7252) 8 > (7252) MyriaScreenII > (7252) http://myriascreen.com/ > (7252) N1(C(CC(C1)C(Nc1cc(Cl)c(cc1)C#N)=O)=O)c1ccc(cc1)F > (7252) N-(3-chloro-4-cyanophenyl)[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carboxamide > (7252) 5 > (7252) 4 > (7252) 1 > (7252) -4.33744192123413 > (7252) 3.00836658477783 > (7252) 2 > (7252) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.4100 1.5200 0.0000 C 0 0 0 0 0 0 -2.4000 0.5500 0.0000 C 0 0 0 0 0 0 -3.2400 0.0600 0.0000 C 0 0 0 0 0 0 -3.2400 -0.9200 0.0000 C 0 0 0 0 0 0 -2.3900 -1.3900 0.0000 C 0 0 0 0 0 0 -1.5600 -0.9100 0.0000 C 0 0 0 0 0 0 -1.5600 0.0700 0.0000 C 0 0 0 0 0 0 -2.3900 -2.3600 0.0000 C 0 0 0 0 0 0 -3.5400 -1.0900 0.0000 Cl 0 0 0 0 0 0 -3.2500 2.0000 0.0000 O 0 0 0 0 0 0 -0.9600 2.3500 0.0000 N 0 0 0 0 0 0 -0.1200 1.8800 0.0000 C 0 0 0 0 0 0 0.7100 2.3600 0.0000 C 0 0 0 0 0 0 1.5600 1.8800 0.0000 O 0 0 0 0 0 0 1.5600 0.9100 0.0000 C 0 0 0 0 0 0 0.7200 0.4200 0.0000 C 0 0 0 0 0 0 0.7300 -0.5500 0.0000 C 0 0 0 0 0 0 1.5700 -1.0300 0.0000 C 0 0 0 0 0 0 2.4100 -0.5400 0.0000 C 0 0 0 0 0 0 2.4000 0.4300 0.0000 C 0 0 0 0 0 0 3.2500 -1.0300 0.0000 C 0 0 0 0 0 0 -0.1100 -1.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 19 21 1 0 M END > (7253) ST060122 > (7253) C18H20ClNO2 > (7253) 317.815032958984 > (7253) > (7253) 91 > (7253) E > (7253) 8 > (7253) MyriaScreenII > (7253) http://myriascreen.com/ > (7253) C(c1cc(Cl)c(cc1)C)(=O)NCCOc1cc(C)cc(c1)C > (7253) N-[2-(3,5-dimethylphenoxy)ethyl](3-chloro-4-methylphenyl)carboxamide > (7253) 3 > (7253) 4 > (7253) 4 > (7253) -5.07937860488892 > (7253) 5.60436534881592 > (7253) 2 > (7253) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 -0.8600 1.2500 0.0000 N 0 0 0 0 0 0 -0.8600 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.8600 -1.7500 0.0000 O 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.5900 -1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2400 0.0000 N 0 0 0 0 0 0 4.3300 -1.7500 0.0000 C 0 0 0 0 0 0 5.2000 -1.2500 0.0000 C 0 0 0 0 0 0 5.2000 -0.2500 0.0000 O 0 0 0 0 0 0 4.3300 0.2600 0.0000 C 0 0 0 0 0 0 3.4600 -0.2400 0.0000 C 0 0 0 0 0 0 2.6000 -2.7400 0.0000 O 0 0 0 0 0 0 -0.8600 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7200 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7200 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7400 2.7500 0.0000 C 0 0 0 0 0 0 -2.6100 3.2400 0.0000 C 0 0 0 0 0 0 -2.6200 4.2500 0.0000 C 0 0 0 0 0 0 -3.4900 4.7400 0.0000 Cl 0 0 0 0 0 0 -1.7600 4.7600 0.0000 C 0 0 0 0 0 0 -0.8800 4.2600 0.0000 C 0 0 0 0 0 0 -0.8700 3.2500 0.0000 C 0 0 0 0 0 0 -2.5900 1.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 26 2 0 2 3 1 0 3 4 2 0 3 18 1 0 4 5 1 0 5 6 1 0 5 16 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 15 2 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 16 17 1 0 17 18 2 0 19 20 1 0 19 25 2 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 M END > (7254) ST060138 > (7254) C19H19ClN2O4 > (7254) 374.823638916016 > (7254) > (7254) 91 > (7254) F > (7254) 8 > (7254) MyriaScreenII > (7254) http://myriascreen.com/ > (7254) C(Nc1cc(OCC(N2CCOCC2)=O)ccc1)(c1cc(Cl)ccc1)=O > (7254) (3-chlorophenyl)-N-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]carboxamide > (7254) 6 > (7254) 4 > (7254) 4 > (7254) -4.52584409713745 > (7254) 3.14827394485474 > (7254) 4 > (7254) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 0.4700 -0.1200 0.0000 C 0 0 0 0 0 0 0.4700 -1.1100 0.0000 C 0 0 0 0 0 0 -0.3800 -1.6100 0.0000 C 0 0 0 0 0 0 -1.2300 -1.1100 0.0000 C 0 0 0 0 0 0 -1.2300 -0.1200 0.0000 C 0 0 0 0 0 0 -0.3800 0.3700 0.0000 C 0 0 0 0 0 0 -2.0600 -1.5900 0.0000 C 0 0 0 0 0 0 1.2300 0.3200 0.0000 C 0 0 0 0 0 0 1.2300 1.6100 0.0000 N 0 0 0 0 0 0 2.0600 -0.1600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 8 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 1 0 8 10 1 0 M END > (7255) ST060195 > (7255) C9H13N > (7255) 135.208953857422 > (7255) > (7255) 91 > (7255) G > (7255) 8 > (7255) MyriaScreenII > (7255) http://myriascreen.com/ > (7255) c1(ccc(cc1)C)C(N)C > (7255) (1R)-1-(4-methylphenyl)ethylamine > (7255) 1 > (7255) 4 > (7255) 0 > (7255) -3.25816988945007 > (7255) 2.3367748260498 > (7255) 0 > (7255) 2 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 N 0 0 0 0 0 0 0.8700 -1.7500 0.0000 O 0 0 0 0 0 0 0.8600 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 9 1 0 2 3 1 0 2 6 1 0 3 4 2 0 4 5 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 M END > (7256) ST060469 > (7256) C7H8N2O > (7256) 136.153396606445 > (7256) > (7256) 91 > (7256) H > (7256) 8 > (7256) MyriaScreenII > (7256) http://myriascreen.com/ > (7256) n1c(/C=N/O)cccc1C > (7256) (hydroxyimino)(6-methyl(2-pyridyl))methane > (7256) 3 > (7256) 4 > (7256) 2 > (7256) -2.8280713558197 > (7256) 1.14181435108185 > (7256) 1 > (7256) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.0600 1.5700 0.0000 N 0 0 0 0 0 0 1.0400 1.6600 0.0000 C 0 0 0 0 0 0 1.4400 2.6000 0.0000 C 0 0 0 0 0 0 2.4400 2.7200 0.0000 C 0 0 0 0 0 0 3.0500 1.9100 0.0000 C 0 0 0 0 0 0 2.6300 0.9600 0.0000 C 0 0 0 0 0 0 1.6300 0.8600 0.0000 C 0 0 0 0 0 0 -0.3900 0.6600 0.0000 C 0 0 0 0 0 0 -1.3600 0.8000 0.0000 C 0 0 0 0 0 0 -1.5200 1.7700 0.0000 C 0 0 0 0 0 0 -0.6500 2.2300 0.0000 C 0 0 0 0 0 0 -0.4800 3.2300 0.0000 O 0 0 0 0 0 0 -2.1200 0.1800 0.0000 C 0 0 0 0 0 0 -1.9500 -0.8200 0.0000 N 0 0 0 0 0 0 -1.0300 -1.1900 0.0000 C 0 0 0 0 0 0 -0.2700 -0.5500 0.0000 C 0 0 0 0 0 0 0.6700 -0.8800 0.0000 C 0 0 0 0 0 0 0.8300 -1.8800 0.0000 C 0 0 0 0 0 0 0.0700 -2.5100 0.0000 C 0 0 0 0 0 0 -0.8500 -2.1700 0.0000 C 0 0 0 0 0 0 1.7800 -2.2500 0.0000 C 0 0 0 0 0 0 2.5600 -1.6300 0.0000 C 0 0 0 0 0 0 1.9300 -3.2300 0.0000 O 0 0 0 0 0 0 -3.0600 0.5300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 2 0 13 14 1 0 13 24 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 21 23 2 0 M END > (7257) ST060668 > (7257) C19H18N2O3 > (7257) 322.363586425781 > (7257) > (7257) 91 > (7257) A > (7257) 9 > (7257) MyriaScreenII > (7257) http://myriascreen.com/ > (7257) N1(c2ccccc2)CC(C(Nc2ccc(C(C)=O)cc2)=O)CC1=O > (7257) N-(4-acetylphenyl)(5-oxo-1-phenylpyrrolidin-3-yl)carboxamide > (7257) 5 > (7257) 4 > (7257) 1 > (7257) -4.26115322113037 > (7257) 2.74363946914673 > (7257) 3 > (7257) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 0.5100 -0.6000 0.0000 C 0 0 0 0 0 0 1.3600 -0.0900 0.0000 C 0 0 0 0 0 0 2.2200 -0.6000 0.0000 C 0 0 0 0 0 0 3.1000 -0.0900 0.0000 C 0 0 0 0 0 0 3.9700 -0.6000 0.0000 C 0 0 0 0 0 0 3.9700 -1.5900 0.0000 C 0 0 0 0 0 0 3.0800 -2.1000 0.0000 C 0 0 0 0 0 0 2.2200 -1.5900 0.0000 C 0 0 0 0 0 0 3.1000 0.9000 0.0000 C 0 0 0 0 0 0 1.3600 0.9100 0.0000 C 0 0 0 0 0 0 0.5100 1.4100 0.0000 C 0 0 0 0 0 0 -0.3500 0.9100 0.0000 O 0 0 0 0 0 0 -0.3500 -0.0900 0.0000 C 0 0 0 0 0 0 -1.0900 -0.7000 0.0000 N 0 0 0 0 0 0 -0.7100 -1.6500 0.0000 N 0 0 0 0 0 0 0.2500 -1.5900 0.0000 C 0 0 0 0 0 0 0.8100 -2.4200 0.0000 C 0 0 0 0 0 0 -2.0500 -0.4200 0.0000 C 0 0 0 0 0 0 -2.2700 0.5700 0.0000 C 0 0 0 0 0 0 -3.2400 0.8600 0.0000 C 0 0 0 0 0 0 -3.9700 0.1700 0.0000 C 0 0 0 0 0 0 -3.7400 -0.8200 0.0000 C 0 0 0 0 0 0 -2.7700 -1.1100 0.0000 C 0 0 0 0 0 0 -3.4600 1.8300 0.0000 Cl 0 0 0 0 0 0 0.5100 2.4200 0.0000 N 0 0 0 0 0 0 2.2200 1.4300 0.0000 C 0 0 0 0 0 0 3.0800 1.9100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 16 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 2 0 10 11 2 0 10 26 1 0 11 12 1 0 11 25 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 18 1 0 15 16 2 0 16 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 20 24 1 0 21 22 1 0 22 23 2 0 26 27 3 0 M END > (7258) ST060685 > (7258) C21H17ClN4O > (7258) 376.845031738281 > (7258) > (7258) 91 > (7258) B > (7258) 9 > (7258) MyriaScreenII > (7258) http://myriascreen.com/ > (7258) c12C(c3c(cccc3)C)C(=C(N)Oc1n(c1cc(ccc1)Cl)nc2C)C#N > (7258) 6-amino-1-(3-chlorophenyl)-3-methyl-4-(2-methylphenyl)-4H-pyrano[3,2-d]pyrazol e-5-carbonitrile > (7258) 5 > (7258) 4 > (7258) 1 > (7258) -5.19540214538574 > (7258) 5.22775173187256 > (7258) 1 > (7258) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -1.6300 -0.4600 0.0000 C 0 0 0 0 0 0 -1.6300 0.7100 0.0000 N 0 0 0 0 0 0 -0.5500 1.4000 0.0000 C 0 0 0 0 0 0 -0.5500 2.3800 0.0000 C 0 0 0 0 0 0 0.1800 3.0100 0.0000 N 0 0 0 0 0 0 1.6500 2.3800 0.0000 C 0 0 0 0 0 0 2.4300 2.8200 0.0000 C 0 0 0 0 0 0 3.1500 2.4200 0.0000 C 0 0 0 0 0 0 -1.6300 3.0100 0.0000 O 0 0 0 0 0 0 0.4200 0.7600 0.0000 O 0 0 0 0 0 0 -2.3500 -0.9100 0.0000 C 0 0 0 0 0 0 -2.3200 -1.7300 0.0000 C 0 0 0 0 0 0 -1.5900 -2.1300 0.0000 C 0 0 0 0 0 0 -0.8800 -1.7000 0.0000 C 0 0 0 0 0 0 -0.9000 -0.8500 0.0000 C 0 0 0 0 0 0 -1.5900 -3.0100 0.0000 Cl 0 0 0 0 0 0 -3.1500 -0.3700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 15 2 0 2 3 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 9 2 0 5 6 1 0 6 7 1 0 7 8 2 0 11 12 2 0 11 17 1 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 M END > (7259) ST060705 > (7259) C12H13ClN2O2 > (7259) 252.7001953125 > (7259) > (7259) 91 > (7259) C > (7259) 9 > (7259) MyriaScreenII > (7259) http://myriascreen.com/ > (7259) c1(NC(C(NCC=C)=O)=O)c(cc(Cl)cc1)C > (7259) N-(4-chloro-2-methylphenyl)-N'-prop-2-enylethane-1,2-diamide > (7259) 4 > (7259) 4 > (7259) 3 > (7259) -3.63235402107239 > (7259) 2.46957492828369 > (7259) 2 > (7259) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 1.7600 -0.8600 0.0000 C 0 0 0 0 0 0 1.2900 0.0100 0.0000 C 0 0 0 0 0 0 0.2900 0.0100 0.0000 N 0 0 0 0 0 0 -0.2500 0.8800 0.0000 C 0 0 0 0 0 0 -1.2500 0.8800 0.0000 C 0 0 0 0 0 0 -1.7200 1.7400 0.0000 O 0 0 0 0 0 0 -2.7300 1.7400 0.0000 C 0 0 0 0 0 0 -3.2600 2.6000 0.0000 C 0 0 0 0 0 0 -1.7200 0.0100 0.0000 O 0 0 0 0 0 0 0.2900 1.7400 0.0000 O 0 0 0 0 0 0 1.7700 0.8800 0.0000 C 0 0 0 0 0 0 1.2900 -1.7300 0.0000 C 0 0 0 0 0 0 1.7600 -2.6000 0.0000 C 0 0 0 0 0 0 2.7600 -2.6000 0.0000 C 0 0 0 0 0 0 3.2600 -1.7300 0.0000 C 0 0 0 0 0 0 2.7600 -0.8600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 16 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 10 2 0 5 6 1 0 5 9 2 0 6 7 1 0 7 8 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (7260) ST060713 > (7260) C12H15NO3 > (7260) 221.256042480469 > (7260) > (7260) 91 > (7260) D > (7260) 9 > (7260) MyriaScreenII > (7260) http://myriascreen.com/ > (7260) c1(C(NC(C(OCC)=O)=O)C)ccccc1 > (7260) ethyl [N-(phenylethyl)carbamoyl]formate > (7260) 4 > (7260) 4 > (7260) 4 > (7260) -3.51638913154602 > (7260) 2.13863182067871 > (7260) 3 > (7260) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.9200 0.4200 0.0000 N 0 0 0 0 0 0 -2.6800 1.0600 0.0000 C 0 0 0 0 0 0 -2.5100 2.0400 0.0000 C 0 0 0 0 0 0 -3.2900 2.6500 0.0000 C 0 0 0 0 0 0 -4.2000 2.2900 0.0000 C 0 0 0 0 0 0 -4.3800 1.3300 0.0000 C 0 0 0 0 0 0 -3.5900 0.7100 0.0000 C 0 0 0 0 0 0 -5.0800 2.8500 0.0000 C 0 0 0 0 0 0 -0.9300 0.6300 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2300 0.0000 C 0 0 0 0 0 0 -1.1000 -0.9600 0.0000 C 0 0 0 0 0 0 -2.0100 -0.5800 0.0000 C 0 0 0 0 0 0 -2.8700 -1.0800 0.0000 O 0 0 0 0 0 0 0.5700 -0.2300 0.0000 C 0 0 0 0 0 0 1.0800 -1.0800 0.0000 N 0 0 0 0 0 0 2.0800 -1.0800 0.0000 C 0 0 0 0 0 0 2.5900 -1.9300 0.0000 C 0 0 0 0 0 0 3.5800 -1.9300 0.0000 C 0 0 0 0 0 0 4.0900 -1.0800 0.0000 C 0 0 0 0 0 0 3.5800 -0.1900 0.0000 C 0 0 0 0 0 0 2.5900 -0.1900 0.0000 C 0 0 0 0 0 0 5.0800 -1.0800 0.0000 C 0 0 0 0 0 0 2.0900 -2.8500 0.0000 C 0 0 0 0 0 0 1.0800 0.6500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 12 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 2 0 14 15 1 0 14 24 2 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 17 23 1 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 M END > (7261) ST060731 > (7261) C20H22N2O2 > (7261) 322.406951904297 > (7261) > (7261) 91 > (7261) E > (7261) 9 > (7261) MyriaScreenII > (7261) http://myriascreen.com/ > (7261) N1(c2ccc(C)cc2)CC(C(Nc2c(cc(C)cc2)C)=O)CC1=O > (7261) N-(2,4-dimethylphenyl)[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carboxamide > (7261) 4 > (7261) 4 > (7261) 1 > (7261) -4.86216354370117 > (7261) 4.5646185874939 > (7261) 2 > (7261) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.8900 0.0300 0.0000 C 0 0 0 0 0 0 -1.7300 0.5800 0.0000 N 0 0 0 0 0 0 -2.7100 0.5200 0.0000 C 0 0 0 0 0 0 -3.2800 1.3600 0.0000 C 0 0 0 0 0 0 -4.2600 1.2900 0.0000 C 0 0 0 0 0 0 -4.7200 0.4100 0.0000 C 0 0 0 0 0 0 -4.1700 -0.4500 0.0000 C 0 0 0 0 0 0 -3.1600 -0.3900 0.0000 C 0 0 0 0 0 0 -1.4700 1.5400 0.0000 N 0 0 0 0 0 0 -0.5100 1.6000 0.0000 C 0 0 0 0 0 0 -0.1300 0.7000 0.0000 C 0 0 0 0 0 0 0.7100 0.1600 0.0000 C 0 0 0 0 0 0 0.4700 -0.7900 0.0000 C 0 0 0 0 0 0 -0.5200 -0.8600 0.0000 S 0 0 0 0 0 0 1.1500 -1.5400 0.0000 C 0 0 0 0 0 0 2.1200 -1.3400 0.0000 N 0 0 0 0 0 0 2.4400 -0.4000 0.0000 C 0 0 0 0 0 0 3.4200 -0.2000 0.0000 C 0 0 0 0 0 0 3.7400 0.7600 0.0000 C 0 0 0 0 0 0 3.0900 1.5000 0.0000 C 0 0 0 0 0 0 2.0700 1.3000 0.0000 C 0 0 0 0 0 0 1.7800 0.3500 0.0000 C 0 0 0 0 0 0 4.7200 0.9700 0.0000 Cl 0 0 0 0 0 0 0.8300 -2.4900 0.0000 O 0 0 0 0 0 0 0.0400 2.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 14 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 2 0 10 11 1 0 10 25 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 24 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 2 0 M END > (7262) ST060750 > (7262) C19H14ClN3OS > (7262) 367.858489990234 > (7262) > (7262) 91 > (7262) F > (7262) 9 > (7262) MyriaScreenII > (7262) http://myriascreen.com/ > (7262) c12n(c3ccccc3)nc(c1cc(s2)C(Nc1cc(ccc1)Cl)=O)C > (7262) N-(3-chlorophenyl)(3-methyl-1-phenylthiopheno[4,5-d]pyrazol-5-yl)carboxamide > (7262) 4 > (7262) 4 > (7262) 1 > (7262) -5.37031364440918 > (7262) 5.89661979675293 > (7262) 1 > (7262) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.0100 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0100 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5100 0.0000 N 0 0 0 0 0 0 -0.4400 -1.0100 0.0000 C 0 0 0 0 0 0 -0.4400 -0.0100 0.0000 C 0 0 0 0 0 0 -1.3000 0.5100 0.0000 C 0 0 0 0 0 0 0.4400 0.5100 0.0000 C 0 0 0 0 0 0 1.3100 0.0100 0.0000 N 0 0 0 0 0 0 2.1700 0.5100 0.0000 C 0 0 0 0 0 0 3.0300 0.0100 0.0000 C 0 0 0 0 0 0 3.0300 -0.9800 0.0000 C 0 0 0 0 0 0 3.8900 -1.4900 0.0000 C 0 0 0 0 0 0 4.7500 -0.9800 0.0000 C 0 0 0 0 0 0 4.7500 0.0100 0.0000 C 0 0 0 0 0 0 3.8900 0.5100 0.0000 C 0 0 0 0 0 0 0.4400 -1.5100 0.0000 O 0 0 0 0 0 0 -3.0300 -1.5100 0.0000 C 0 0 0 0 0 0 -3.8900 -1.0100 0.0000 C 0 0 0 0 0 0 -3.8900 -0.0100 0.0000 C 0 0 0 0 0 0 -3.0300 0.5100 0.0000 C 0 0 0 0 0 0 -4.7500 0.5100 0.0000 O 0 0 0 0 0 0 -4.7500 1.5100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 M END > (7263) ST060804 > (7263) C18H18N2O2 > (7263) 294.353210449219 > (7263) > (7263) 91 > (7263) G > (7263) 9 > (7263) MyriaScreenII > (7263) http://myriascreen.com/ > (7263) c12c([nH]c(=O)c(c1)CNCc1ccccc1)ccc(c2)OC > (7263) 6-methoxy-3-{[benzylamino]methyl}hydroquinolin-2-one > (7263) 4 > (7263) 4 > (7263) 4 > (7263) -4.154052734375 > (7263) 3.01188564300537 > (7263) 2 > (7263) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 2.7400 0.2100 0.0000 C 0 0 0 0 0 0 3.5900 -0.2900 0.0000 C 0 0 0 0 0 0 4.4500 0.2100 0.0000 C 0 0 0 0 0 0 4.4500 1.1800 0.0000 C 0 0 0 0 0 0 3.5900 1.6800 0.0000 C 0 0 0 0 0 0 2.7400 1.1800 0.0000 C 0 0 0 0 0 0 3.5900 -1.2700 0.0000 C 0 0 0 0 0 0 1.9200 -0.2700 0.0000 C 0 0 0 0 0 0 0.6900 -0.1800 0.0000 N 0 0 0 0 0 0 -0.1700 0.3100 0.0000 C 0 0 0 0 0 0 -1.0200 -0.1800 0.0000 C 0 0 0 0 0 0 -1.8800 0.3400 0.0000 C 0 0 0 0 0 0 -2.7500 -0.1700 0.0000 C 0 0 0 0 0 0 -2.7500 -1.1700 0.0000 C 0 0 0 0 0 0 -1.8800 -1.6600 0.0000 C 0 0 0 0 0 0 -1.0200 -1.1700 0.0000 C 0 0 0 0 0 0 -3.6100 -1.6800 0.0000 O 0 0 0 0 0 0 -4.4500 -1.1900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 8 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 M END > (7264) ST061004 > (7264) C16H19NO > (7264) 241.332992553711 > (7264) (COOH)2 > (7264) 91 > (7264) H > (7264) 9 > (7264) MyriaScreenII > (7264) http://myriascreen.com/ > (7264) c1(c(cccc1)C)CNCc1ccc(OC)cc1 > (7264) [(4-methoxyphenyl)methyl][(2-methylphenyl)methyl]amine > (7264) 2 > (7264) 4 > (7264) 3 > (7264) -4.4713454246521 > (7264) 4.42188453674316 > (7264) 1 > (7264) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 0.8800 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7900 0.0000 C 0 0 0 0 0 0 -0.8800 1.2500 0.0000 C 0 0 0 0 0 0 -1.7900 1.7600 0.0000 C 0 0 0 0 0 0 -2.6400 1.2500 0.0000 C 0 0 0 0 0 0 -2.6400 0.2400 0.0000 C 0 0 0 0 0 0 -1.7900 -0.2700 0.0000 C 0 0 0 0 0 0 -0.8800 0.2400 0.0000 C 0 0 0 0 0 0 0.8800 0.2400 0.0000 N 0 0 0 0 0 0 1.7600 -0.2700 0.0000 C 0 0 0 0 0 0 1.7600 -1.2800 0.0000 C 0 0 0 0 0 0 2.6100 -1.7900 0.0000 C 0 0 0 0 0 0 2.4500 0.1300 0.0000 O 0 0 0 0 0 0 1.7600 1.7600 0.0000 C 0 0 0 0 0 0 2.6400 1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 14 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 10 13 2 0 11 12 1 0 14 15 1 0 M END > (7265) ST061140 > (7265) C13H19NO > (7265) 205.300003051758 > (7265) > (7265) 91 > (7265) A > (7265) 10 > (7265) MyriaScreenII > (7265) http://myriascreen.com/ > (7265) C(C(NC(CC)=O)CC)c1ccccc1 > (7265) N-[benzylpropyl]propanamide > (7265) 2 > (7265) 4 > (7265) 4 > (7265) -3.80605912208557 > (7265) 2.88814115524292 > (7265) 1 > (7265) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.9500 -1.3400 0.0000 N 0 0 0 0 0 0 -1.8800 -1.7100 0.0000 C 0 0 0 0 0 0 -2.6700 -1.0900 0.0000 C 0 0 0 0 0 0 -3.6000 -1.4400 0.0000 C 0 0 0 0 0 0 -3.7600 -2.4300 0.0000 C 0 0 0 0 0 0 -2.9900 -3.0800 0.0000 C 0 0 0 0 0 0 -2.0600 -2.7200 0.0000 C 0 0 0 0 0 0 -4.7100 -2.7800 0.0000 Cl 0 0 0 0 0 0 -0.6300 -0.4100 0.0000 C 0 0 0 0 0 0 0.3700 -0.4100 0.0000 C 0 0 0 0 0 0 0.6700 -1.3400 0.0000 C 0 0 0 0 0 0 -0.1600 -1.9100 0.0000 C 0 0 0 0 0 0 -0.1600 -2.9200 0.0000 O 0 0 0 0 0 0 1.0300 0.3500 0.0000 C 0 0 0 0 0 0 2.0000 0.1300 0.0000 N 0 0 0 0 0 0 2.6700 0.8600 0.0000 C 0 0 0 0 0 0 3.6500 0.6400 0.0000 C 0 0 0 0 0 0 4.3300 1.3700 0.0000 C 0 0 0 0 0 0 4.0200 2.3300 0.0000 C 0 0 0 0 0 0 3.0400 2.5600 0.0000 C 0 0 0 0 0 0 2.3800 1.8100 0.0000 C 0 0 0 0 0 0 4.7100 3.0800 0.0000 I 0 0 0 0 0 0 0.7300 1.2800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 12 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 2 0 14 15 1 0 14 23 2 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 M END > (7266) ST061201 > (7266) C17H14ClIN2O2 > (7266) 440.667602539063 > (7266) > (7266) 91 > (7266) B > (7266) 10 > (7266) MyriaScreenII > (7266) http://myriascreen.com/ > (7266) N1(c2ccc(Cl)cc2)CC(C(Nc2ccc(I)cc2)=O)CC1=O > (7266) [1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-N-(4-iodophenyl)carboxamide > (7266) 4 > (7266) 4 > (7266) 1 > (7266) -5.02788400650024 > (7266) 4.9630298614502 > (7266) 2 > (7266) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.2400 -0.8700 0.0000 C 0 0 0 0 0 0 0.7600 0.0000 0.0000 C 0 0 0 0 0 0 0.2700 0.8600 0.0000 C 0 0 0 0 0 0 0.7800 1.7200 0.0000 C 0 0 0 0 0 0 1.7900 1.7100 0.0000 C 0 0 0 0 0 0 2.2700 0.8500 0.0000 C 0 0 0 0 0 0 1.7600 -0.0200 0.0000 C 0 0 0 0 0 0 2.3000 2.5600 0.0000 O 0 0 0 0 0 0 3.3100 2.5600 0.0000 C 0 0 0 0 0 0 0.7400 -1.7400 0.0000 C 0 0 0 0 0 0 0.2400 -2.6100 0.0000 C 0 0 0 0 0 0 -0.7600 -2.6100 0.0000 O 0 0 0 0 0 0 -1.2600 -1.7400 0.0000 C 0 0 0 0 0 0 -0.7400 -0.8700 0.0000 C 0 0 0 0 0 0 -1.2400 0.0000 0.0000 C 0 0 0 0 0 0 -1.7200 0.8600 0.0000 N 0 0 0 0 0 0 -2.2600 -1.7400 0.0000 N 0 0 0 0 0 0 0.7600 -3.4700 0.0000 C 0 0 0 0 0 0 1.7400 -1.7400 0.0000 C 0 0 0 0 0 0 2.2400 -2.6000 0.0000 C 0 0 0 0 0 0 2.2600 -0.8700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 14 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 10 11 2 0 10 19 1 0 11 12 1 0 11 18 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 3 0 19 20 1 0 19 21 2 0 M END > (7267) ST061221 > (7267) C16H16N2O3 > (7267) 284.314727783203 > (7267) > (7267) 91 > (7267) C > (7267) 10 > (7267) MyriaScreenII > (7267) http://myriascreen.com/ > (7267) c1(C2C(=C(OC(=C2C#N)N)C)C(C)=O)ccc(OC)cc1 > (7267) 5-acetyl-2-amino-4-(4-methoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile > (7267) 5 > (7267) 4 > (7267) 1 > (7267) -3.61911106109619 > (7267) 1.42525923252106 > (7267) 3 > (7267) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.8000 0.3800 0.0000 C 0 0 0 0 0 0 -1.7400 0.0700 0.0000 C 0 0 0 0 0 0 -1.7400 -0.9400 0.0000 C 0 0 0 0 0 0 -0.7800 -1.2400 0.0000 S 0 0 0 0 0 0 -0.2000 -0.4000 0.0000 C 0 0 0 0 0 0 0.7700 -0.3800 0.0000 N 0 0 0 0 0 0 1.3300 -1.1700 0.0000 C 0 0 0 0 0 0 2.3400 -1.1700 0.0000 C 0 0 0 0 0 0 2.8400 -0.3100 0.0000 C 0 0 0 0 0 0 3.8400 -0.3100 0.0000 C 0 0 0 0 0 0 4.3500 -1.1800 0.0000 C 0 0 0 0 0 0 3.8400 -2.0400 0.0000 C 0 0 0 0 0 0 2.8300 -2.0300 0.0000 C 0 0 0 0 0 0 0.8000 -2.0700 0.0000 O 0 0 0 0 0 0 -2.6100 -1.4500 0.0000 C 0 0 0 0 0 0 -3.4700 -0.9400 0.0000 O 0 0 0 0 0 0 -3.4700 0.0500 0.0000 C 0 0 0 0 0 0 -2.6100 0.5700 0.0000 C 0 0 0 0 0 0 -4.3500 -0.4400 0.0000 C 0 0 0 0 0 0 -3.4700 1.0500 0.0000 C 0 0 0 0 0 0 -0.5000 1.3300 0.0000 C 0 0 0 0 0 0 0.4700 1.5800 0.0000 O 0 0 0 0 0 0 -1.1500 2.0700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 21 1 0 2 3 2 0 2 18 1 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 14 2 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 21 22 1 0 21 23 2 0 M END > (7268) ST061224 > (7268) C17H17NO4S > (7268) 331.392333984375 > (7268) > (7268) 91 > (7268) D > (7268) 10 > (7268) MyriaScreenII > (7268) http://myriascreen.com/ > (7268) c1(c2c(COC(C2)(C)C)sc1NC(c1ccccc1)=O)C(O)=O > (7268) 5,5-dimethyl-2-(phenylcarbonylamino)-4,5-dihydro-7H-thiopheno[2,3-c]pyran-3-ca rboxylic acid > (7268) 5 > (7268) 4 > (7268) 2 > (7268) -4.28664684295654 > (7268) 3.52276372909546 > (7268) 4 > (7268) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -0.4400 -0.5000 0.0000 N 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 N 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 O 0 0 0 0 0 0 0.4300 1.0000 0.0000 O 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 1.5000 0.0000 Cl 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 15 2 0 2 3 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 9 2 0 5 6 1 0 6 7 1 0 6 8 1 0 11 12 2 0 11 17 1 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 M END > (7269) ST061410 > (7269) C12H15ClN2O2 > (7269) 254.716079711914 > (7269) > (7269) 91 > (7269) E > (7269) 10 > (7269) MyriaScreenII > (7269) http://myriascreen.com/ > (7269) c1(NC(C(NC(C)C)=O)=O)c(cc(Cl)cc1)C > (7269) N-(4-chloro-2-methylphenyl)-N'-(methylethyl)ethane-1,2-diamide > (7269) 4 > (7269) 4 > (7269) 2 > (7269) -3.69334387779236 > (7269) 2.68733811378479 > (7269) 2 > (7269) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 1.0100 -0.0500 0.0000 C 0 0 0 0 0 0 1.9200 -0.4600 0.0000 C 0 0 0 0 0 0 2.5900 0.2900 0.0000 N 0 0 0 0 0 0 2.0900 1.1500 0.0000 C 0 0 0 0 0 0 1.1100 0.9500 0.0000 C 0 0 0 0 0 0 2.4900 2.0600 0.0000 O 0 0 0 0 0 0 3.5800 0.1900 0.0000 C 0 0 0 0 0 0 4.1700 1.0100 0.0000 C 0 0 0 0 0 0 3.9900 -0.7300 0.0000 C 0 0 0 0 0 0 0.1500 -0.5500 0.0000 C 0 0 0 0 0 0 -0.7100 -0.0600 0.0000 N 0 0 0 0 0 0 -1.5800 -0.5700 0.0000 C 0 0 0 0 0 0 -2.4500 -0.0700 0.0000 C 0 0 0 0 0 0 -3.3100 -0.5700 0.0000 C 0 0 0 0 0 0 -3.3100 -1.5700 0.0000 C 0 0 0 0 0 0 -2.4500 -2.0600 0.0000 C 0 0 0 0 0 0 -1.5800 -1.5700 0.0000 C 0 0 0 0 0 0 -4.1700 -0.0700 0.0000 Cl 0 0 0 0 0 0 -2.4500 0.9300 0.0000 C 0 0 0 0 0 0 0.1500 -1.5500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 1 0 7 9 1 0 10 11 1 0 10 20 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 19 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 M END > (7270) ST061735 > (7270) C15H19ClN2O2 > (7270) 294.780853271484 > (7270) > (7270) 91 > (7270) F > (7270) 10 > (7270) MyriaScreenII > (7270) http://myriascreen.com/ > (7270) C1C(C(Nc2c(c(ccc2)Cl)C)=O)CC(=O)N1C(C)C > (7270) N-(3-chloro-2-methylphenyl)[1-(methylethyl)-5-oxopyrrolidin-3-yl]carboxamide > (7270) 4 > (7270) 4 > (7270) 2 > (7270) -4.26456785202026 > (7270) 3.43981385231018 > (7270) 2 > (7270) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.0500 -0.5000 0.0000 C 0 0 0 0 0 0 -0.9400 0.4600 0.0000 C 0 0 0 0 0 0 -0.0400 0.8500 0.0000 C 0 0 0 0 0 0 0.0600 1.8400 0.0000 C 0 0 0 0 0 0 -0.7300 2.4200 0.0000 C 0 0 0 0 0 0 -1.6300 2.0200 0.0000 C 0 0 0 0 0 0 -1.7400 1.0500 0.0000 C 0 0 0 0 0 0 -0.6000 3.4700 0.0000 F 0 0 0 0 0 0 -0.3300 -1.1800 0.0000 S 0 0 0 0 0 0 -0.7200 -2.0700 0.0000 C 0 0 0 0 0 0 -1.7100 -1.9700 0.0000 N 0 0 0 0 0 0 -1.9200 -1.0000 0.0000 N 0 0 0 0 0 0 -0.2300 -2.9300 0.0000 N 0 0 0 0 0 0 0.8900 -2.9300 0.0000 C 0 0 0 0 0 0 1.9200 -3.4700 0.0000 C 0 0 0 0 0 0 0.8900 -2.0700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 12 2 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 14 15 1 0 14 16 2 0 M END > (7271) ST061759 > (7271) C10H8FN3OS > (7271) 237.257537841797 > (7271) > (7271) 91 > (7271) G > (7271) 10 > (7271) MyriaScreenII > (7271) http://myriascreen.com/ > (7271) c1(c2ccc(F)cc2)sc(NC(C)=O)nn1 > (7271) N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]acetamide > (7271) 4 > (7271) 4 > (7271) 0 > (7271) -3.19554734230042 > (7271) 1.02836179733276 > (7271) 1 > (7271) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.5300 -0.4400 0.0000 C 0 0 0 0 0 0 -3.4000 -0.9300 0.0000 C 0 0 0 0 0 0 -4.2500 -0.4300 0.0000 C 0 0 0 0 0 0 -4.2300 0.5600 0.0000 C 0 0 0 0 0 0 -3.3700 1.0500 0.0000 C 0 0 0 0 0 0 -2.5300 0.5500 0.0000 C 0 0 0 0 0 0 -3.3700 2.0500 0.0000 C 0 0 0 0 0 0 -3.4000 -1.9400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.9500 0.0000 O 0 0 0 0 0 0 -0.8200 -0.4500 0.0000 C 0 0 0 0 0 0 0.0300 -0.9600 0.0000 C 0 0 0 0 0 0 0.9800 -0.4200 0.0000 N 0 0 0 0 0 0 1.8200 -0.9200 0.0000 C 0 0 0 0 0 0 2.6800 -0.4300 0.0000 C 0 0 0 0 0 0 2.7900 0.5500 0.0000 C 0 0 0 0 0 0 3.7600 0.7500 0.0000 C 0 0 0 0 0 0 4.2500 -0.1000 0.0000 C 0 0 0 0 0 0 3.5800 -0.8400 0.0000 O 0 0 0 0 0 0 0.0300 -2.0500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 2 8 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 19 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (7272) ST061900 > (7272) C15H17NO3 > (7272) 259.304931640625 > (7272) > (7272) 91 > (7272) H > (7272) 10 > (7272) MyriaScreenII > (7272) http://myriascreen.com/ > (7272) c1(c(ccc(c1)C)C)OCC(NCc1ccco1)=O > (7272) 2-(2,5-dimethylphenoxy)-N-(2-furylmethyl)acetamide > (7272) 4 > (7272) 4 > (7272) 5 > (7272) -4.1603798866272 > (7272) 3.46758699417114 > (7272) 3 > (7272) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.2400 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7700 0.0000 C 0 0 0 0 0 0 -2.5900 -1.2700 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7700 0.0000 C 0 0 0 0 0 0 -3.4600 0.2300 0.0000 C 0 0 0 0 0 0 -2.6000 0.7400 0.0000 C 0 0 0 0 0 0 -4.3300 -1.2700 0.0000 C 0 0 0 0 0 0 -2.5900 -2.2700 0.0000 C 0 0 0 0 0 0 -0.8700 0.7400 0.0000 O 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7600 0.0000 C 0 0 0 0 0 0 1.7400 0.2600 0.0000 N 0 0 0 0 0 0 2.6000 0.7700 0.0000 C 0 0 0 0 0 0 3.4700 0.2800 0.0000 C 0 0 0 0 0 0 4.3300 0.7800 0.0000 C 0 0 0 0 0 0 4.3200 1.7800 0.0000 N 0 0 0 0 0 0 3.4400 2.2700 0.0000 C 0 0 0 0 0 0 2.5900 1.7600 0.0000 C 0 0 0 0 0 0 0.8600 1.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 7 1 0 5 6 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 19 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (7273) ST061920 > (7273) C15H16N2O2 > (7273) 256.304321289063 > (7273) > (7273) 91 > (7273) A > (7273) 11 > (7273) MyriaScreenII > (7273) http://myriascreen.com/ > (7273) c1(cc(c(C)cc1)C)OCC(Nc1ccncc1)=O > (7273) 2-(3,4-dimethylphenoxy)-N-(4-pyridyl)acetamide > (7273) 4 > (7273) 4 > (7273) 3 > (7273) -3.82418298721313 > (7273) 2.35154366493225 > (7273) 2 > (7273) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 1.2200 0.6600 0.0000 C 0 0 0 0 0 0 1.2200 -0.3400 0.0000 C 0 0 0 0 0 0 2.0800 -0.8500 0.0000 C 0 0 0 0 0 0 2.9500 -0.3500 0.0000 C 0 0 0 0 0 0 2.9500 0.6600 0.0000 C 0 0 0 0 0 0 2.0800 1.1600 0.0000 C 0 0 0 0 0 0 2.0800 2.1700 0.0000 C 0 0 0 0 0 0 2.0800 -1.8600 0.0000 C 0 0 0 0 0 0 1.2000 -2.3600 0.0000 O 0 0 0 0 0 0 0.3400 -1.8600 0.0000 C 0 0 0 0 0 0 2.9500 -2.3600 0.0000 O 0 0 0 0 0 0 0.3500 1.1700 0.0000 N 0 0 0 0 0 0 -0.5200 0.6700 0.0000 C 0 0 0 0 0 0 -1.3700 1.1700 0.0000 C 0 0 0 0 0 0 -1.4800 2.1500 0.0000 C 0 0 0 0 0 0 -2.4500 2.3600 0.0000 C 0 0 0 0 0 0 -2.9500 1.5000 0.0000 C 0 0 0 0 0 0 -2.2800 0.7600 0.0000 O 0 0 0 0 0 0 -0.5200 -0.3300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 8 11 2 0 9 10 1 0 12 13 1 0 13 14 1 0 13 19 2 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (7274) ST062016 > (7274) C14H13NO4 > (7274) 259.261566162109 > (7274) > (7274) 91 > (7274) B > (7274) 11 > (7274) MyriaScreenII > (7274) http://myriascreen.com/ > (7274) c1(cc(ccc1C)C(OC)=O)NC(c1ccco1)=O > (7274) methyl 3-(2-furylcarbonylamino)-4-methylbenzoate > (7274) 5 > (7274) 4 > (7274) 3 > (7274) -3.76074004173279 > (7274) 2.49954724311829 > (7274) 4 > (7274) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.5800 0.5800 0.0000 N 0 0 0 0 0 0 -1.5500 0.7900 0.0000 C 0 0 0 0 0 0 -1.8800 1.7500 0.0000 C 0 0 0 0 0 0 -2.8900 1.9300 0.0000 C 0 0 0 0 0 0 -3.5200 1.1800 0.0000 C 0 0 0 0 0 0 -3.1800 0.2200 0.0000 C 0 0 0 0 0 0 -2.2100 0.0500 0.0000 C 0 0 0 0 0 0 -4.5000 1.3900 0.0000 Cl 0 0 0 0 0 0 0.1700 1.2500 0.0000 C 0 0 0 0 0 0 1.0300 0.7600 0.0000 C 0 0 0 0 0 0 0.8000 -0.2200 0.0000 C 0 0 0 0 0 0 -0.1800 -0.3300 0.0000 C 0 0 0 0 0 0 -0.6700 -1.1900 0.0000 O 0 0 0 0 0 0 1.8900 1.2500 0.0000 C 0 0 0 0 0 0 2.7600 0.7600 0.0000 N 0 0 0 0 0 0 2.7600 -0.2400 0.0000 C 0 0 0 0 0 0 3.6200 -0.7300 0.0000 N 0 0 0 0 0 0 3.6200 -1.7300 0.0000 C 0 0 0 0 0 0 2.7600 -2.2400 0.0000 C 0 0 0 0 0 0 1.8900 -1.7300 0.0000 C 0 0 0 0 0 0 1.8900 -0.7300 0.0000 C 0 0 0 0 0 0 4.4900 -2.2600 0.0000 C 0 0 0 0 0 0 1.8900 2.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 12 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 2 0 14 15 1 0 14 23 2 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 18 22 1 0 19 20 1 0 20 21 2 0 M END > (7275) ST062077 > (7275) C17H16ClN3O2 > (7275) 329.785766601563 > (7275) > (7275) 91 > (7275) C > (7275) 11 > (7275) MyriaScreenII > (7275) http://myriascreen.com/ > (7275) N1(c2ccc(Cl)cc2)CC(C(Nc2nc(ccc2)C)=O)CC1=O > (7275) [1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-N-(6-methyl(2-pyridyl))carboxamide > (7275) 5 > (7275) 4 > (7275) 1 > (7275) -4.35389518737793 > (7275) 3.0967869758606 > (7275) 2 > (7275) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.2900 -0.5100 0.0000 N 0 0 0 0 0 0 -0.6100 -1.0300 0.0000 C 0 0 0 0 0 0 -1.4300 -0.5600 0.0000 C 0 0 0 0 0 0 -2.2500 -1.0200 0.0000 C 0 0 0 0 0 0 -3.0700 -0.5400 0.0000 C 0 0 0 0 0 0 -3.0700 0.4000 0.0000 C 0 0 0 0 0 0 -2.2400 0.8700 0.0000 C 0 0 0 0 0 0 -1.4300 0.3900 0.0000 C 0 0 0 0 0 0 -3.8900 -1.0100 0.0000 Cl 0 0 0 0 0 0 -0.6300 -2.0700 0.0000 O 0 0 0 0 0 0 0.2900 0.5300 0.0000 C 0 0 0 0 0 0 1.1900 1.0400 0.0000 C 0 0 0 0 0 0 2.0900 0.5100 0.0000 C 0 0 0 0 0 0 2.0800 -0.5300 0.0000 C 0 0 0 0 0 0 1.1800 -1.0400 0.0000 C 0 0 0 0 0 0 2.9900 1.0300 0.0000 C 0 0 0 0 0 0 3.8900 0.5000 0.0000 N 0 0 0 0 0 0 2.9900 2.0700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 15 1 0 2 3 1 0 2 10 2 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 16 18 2 0 M END > (7276) ST062117 > (7276) C13H15ClN2O2 > (7276) 266.727081298828 > (7276) > (7276) 91 > (7276) D > (7276) 11 > (7276) MyriaScreenII > (7276) http://myriascreen.com/ > (7276) N1(C(c2cc(ccc2)Cl)=O)CCC(C(N)=O)CC1 > (7276) 1-[(3-chlorophenyl)carbonyl]piperidine-4-carboxamide > (7276) 4 > (7276) 4 > (7276) 2 > (7276) -3.39560270309448 > (7276) 1.32183158397675 > (7276) 2 > (7276) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.0400 -1.8300 0.0000 N 0 0 0 0 0 0 -1.9800 -2.1900 0.0000 C 0 0 0 0 0 0 -2.7600 -1.5800 0.0000 C 0 0 0 0 0 0 -3.6900 -1.9300 0.0000 C 0 0 0 0 0 0 -3.8600 -2.9100 0.0000 C 0 0 0 0 0 0 -3.0800 -3.5600 0.0000 C 0 0 0 0 0 0 -2.1500 -3.2000 0.0000 C 0 0 0 0 0 0 -4.8000 -3.2600 0.0000 Cl 0 0 0 0 0 0 -0.7200 -0.8900 0.0000 C 0 0 0 0 0 0 0.2700 -0.8900 0.0000 C 0 0 0 0 0 0 0.5800 -1.8300 0.0000 C 0 0 0 0 0 0 -0.2500 -2.3900 0.0000 C 0 0 0 0 0 0 -0.2500 -3.4000 0.0000 O 0 0 0 0 0 0 0.9400 -0.1300 0.0000 C 0 0 0 0 0 0 1.9100 -0.3500 0.0000 N 0 0 0 0 0 0 2.5800 0.3800 0.0000 C 0 0 0 0 0 0 3.5500 0.1600 0.0000 C 0 0 0 0 0 0 4.2300 0.8900 0.0000 C 0 0 0 0 0 0 3.9300 1.8500 0.0000 C 0 0 0 0 0 0 2.9500 2.0800 0.0000 C 0 0 0 0 0 0 2.2900 1.3300 0.0000 C 0 0 0 0 0 0 4.6200 2.5900 0.0000 O 0 0 0 0 0 0 4.3300 3.5600 0.0000 C 0 0 0 0 0 0 3.8200 -0.7900 0.0000 O 0 0 0 0 0 0 4.8000 -1.0100 0.0000 C 0 0 0 0 0 0 0.6400 0.8000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 12 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 2 0 14 15 1 0 14 26 2 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 17 24 1 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 22 23 1 0 24 25 1 0 M END > (7277) ST062235 > (7277) C19H19ClN2O4 > (7277) 374.823638916016 > (7277) > (7277) 91 > (7277) E > (7277) 11 > (7277) MyriaScreenII > (7277) http://myriascreen.com/ > (7277) N1(c2ccc(Cl)cc2)CC(C(Nc2c(cc(OC)cc2)OC)=O)CC1=O > (7277) N-(2,4-dimethoxyphenyl)[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]carboxamide > (7277) 6 > (7277) 4 > (7277) 3 > (7277) -4.58715295791626 > (7277) 3.44628739356995 > (7277) 4 > (7277) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.3500 -0.0200 0.0000 C 0 0 0 0 0 0 -1.2200 0.4900 0.0000 C 0 0 0 0 0 0 -2.0900 -0.0200 0.0000 C 0 0 0 0 0 0 -2.9600 0.4900 0.0000 C 0 0 0 0 0 0 -2.9600 1.4900 0.0000 C 0 0 0 0 0 0 -2.0900 1.9600 0.0000 C 0 0 0 0 0 0 -1.2200 1.4900 0.0000 C 0 0 0 0 0 0 -3.8200 1.9900 0.0000 F 0 0 0 0 0 0 0.5500 0.3800 0.0000 C 0 0 0 0 0 0 1.2200 -0.3500 0.0000 C 0 0 0 0 0 0 0.7200 -1.2200 0.0000 N 0 0 0 0 0 0 -0.2500 -1.0200 0.0000 N 0 0 0 0 0 0 2.2200 -0.2500 0.0000 N 0 0 0 0 0 0 2.8200 -1.0500 0.0000 C 0 0 0 0 0 0 3.8200 -0.9500 0.0000 C 0 0 0 0 0 0 2.4200 -1.9900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 12 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 1 0 14 15 1 0 14 16 2 0 M END > (7278) ST062299 > (7278) C11H10FN3O > (7278) 219.21842956543 > (7278) > (7278) 91 > (7278) F > (7278) 11 > (7278) MyriaScreenII > (7278) http://myriascreen.com/ > (7278) c1(c2ccc(F)cc2)cc(NC(C)=O)[nH]n1 > (7278) N-[3-(4-fluorophenyl)pyrazol-5-yl]acetamide > (7278) 4 > (7278) 4 > (7278) 0 > (7278) -3.18678665161133 > (7278) 1.5739461183548 > (7278) 1 > (7278) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 1.7200 2.1700 0.0000 C 0 0 0 0 0 0 0.7300 2.1600 0.0000 C 0 0 0 0 0 0 0.4200 1.2000 0.0000 O 0 0 0 0 0 0 1.2300 0.6100 0.0000 C 0 0 0 0 0 0 2.0400 1.2100 0.0000 C 0 0 0 0 0 0 1.2400 -0.3600 0.0000 C 0 0 0 0 0 0 0.3800 -0.8700 0.0000 N 0 0 0 0 0 0 -0.4800 -1.3800 0.0000 C 0 0 0 0 0 0 -0.4800 -2.3900 0.0000 C 0 0 0 0 0 0 -1.3600 -2.8900 0.0000 C 0 0 0 0 0 0 -2.2200 -2.3900 0.0000 C 0 0 0 0 0 0 -2.2200 -1.3800 0.0000 C 0 0 0 0 0 0 -1.3600 -0.8900 0.0000 C 0 0 0 0 0 0 0.3800 -2.8900 0.0000 C 0 0 0 0 0 0 1.2400 -2.3800 0.0000 N 0 0 0 0 0 0 0.3800 -3.8800 0.0000 O 0 0 0 0 0 0 2.1000 -0.8700 0.0000 O 0 0 0 0 0 0 0.2200 3.0200 0.0000 C 0 0 0 0 0 0 0.7100 3.8800 0.0000 C 0 0 0 0 0 0 1.7200 3.8800 0.0000 C 0 0 0 0 0 0 2.2200 3.0300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 2 0 2 3 1 0 2 18 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 17 2 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 16 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (7279) ST062436 > (7279) C16H12N2O3 > (7279) 280.282958984375 > (7279) > (7279) 91 > (7279) G > (7279) 11 > (7279) MyriaScreenII > (7279) http://myriascreen.com/ > (7279) c12c(oc(c1)C(Nc1c(cccc1)C(N)=O)=O)cccc2 > (7279) 2-(benzo[d]furan-2-ylcarbonylamino)benzamide > (7279) 5 > (7279) 4 > (7279) 2 > (7279) -3.67986011505127 > (7279) 2.21104168891907 > (7279) 3 > (7279) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.0200 -1.2200 0.0000 N 0 0 0 0 0 0 1.5200 -2.1200 0.0000 C 0 0 0 0 0 0 2.5200 -2.1200 0.0000 C 0 0 0 0 0 0 3.0200 -1.2500 0.0000 C 0 0 0 0 0 0 4.0200 -1.2500 0.0000 C 0 0 0 0 0 0 4.5200 -2.1200 0.0000 C 0 0 0 0 0 0 4.0200 -2.9900 0.0000 C 0 0 0 0 0 0 3.0200 -2.9900 0.0000 C 0 0 0 0 0 0 1.5200 -0.3500 0.0000 C 0 0 0 0 0 0 1.0200 0.5200 0.0000 C 0 0 0 0 0 0 0.0200 0.5200 0.0000 N 0 0 0 0 0 0 -0.4800 -0.3500 0.0000 C 0 0 0 0 0 0 0.0200 -1.2200 0.0000 C 0 0 0 0 0 0 -0.4800 1.3500 0.0000 C 0 0 0 0 0 0 -1.4900 1.3500 0.0000 C 0 0 0 0 0 0 -1.9900 2.2200 0.0000 N 0 0 0 0 0 0 -2.9900 2.1900 0.0000 C 0 0 0 0 0 0 -3.5500 1.3800 0.0000 N 0 0 0 0 0 0 -4.5200 1.6900 0.0000 C 0 0 0 0 0 0 -4.5200 2.6900 0.0000 C 0 0 0 0 0 0 -3.5500 2.9900 0.0000 S 0 0 0 0 0 0 -1.9900 0.5200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 13 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 15 16 1 0 15 22 2 0 16 17 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (7280) ST062454 > (7280) C16H20N4OS > (7280) 316.427154541016 > (7280) > (7280) 91 > (7280) H > (7280) 11 > (7280) MyriaScreenII > (7280) http://myriascreen.com/ > (7280) N1(Cc2ccccc2)CCN(CC(Nc2nccs2)=O)CC1 > (7280) 2-[4-benzylpiperazinyl]-N-(1,3-thiazol-2-yl)acetamide > (7280) 5 > (7280) 4 > (7280) 1 > (7280) -3.73423457145691 > (7280) 0.936849296092987 > (7280) 1 > (7280) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.7800 -0.7300 0.0000 C 0 0 0 0 0 0 -0.7800 -1.7100 0.0000 C 0 0 0 0 0 0 0.0700 -2.1900 0.0000 N 0 0 0 0 0 0 0.9100 -1.7100 0.0000 C 0 0 0 0 0 0 0.9100 -0.7300 0.0000 C 0 0 0 0 0 0 0.0700 -0.2400 0.0000 C 0 0 0 0 0 0 0.0700 0.7300 0.0000 C 0 0 0 0 0 0 -0.7800 1.2200 0.0000 S 0 0 0 0 0 0 -0.7800 2.1900 0.0000 C 0 0 0 0 0 0 0.0700 2.6800 0.0000 C 0 0 0 0 0 0 0.9100 1.2200 0.0000 C 0 0 0 0 0 0 1.7500 -0.2400 0.0000 C 0 0 0 0 0 0 2.6000 -0.7300 0.0000 C 0 0 0 0 0 0 2.6000 -1.7100 0.0000 C 0 0 0 0 0 0 1.7500 -2.1900 0.0000 C 0 0 0 0 0 0 2.6000 -2.6800 0.0000 C 0 0 0 0 0 0 3.4400 -2.1900 0.0000 C 0 0 0 0 0 0 1.7500 0.7300 0.0000 O 0 0 0 0 0 0 -1.6200 -2.1900 0.0000 C 0 0 0 0 0 0 -2.4700 -1.7100 0.0000 C 0 0 0 0 0 0 -2.4700 -0.7300 0.0000 C 0 0 0 0 0 0 -1.6200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6200 0.7300 0.0000 O 0 0 0 0 0 0 -3.4400 -1.7100 0.0000 C 0 0 0 0 0 0 -3.3100 -2.1900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 12 18 2 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 19 20 1 0 20 21 1 0 20 24 1 0 20 25 1 0 21 22 1 0 22 23 2 0 M END > (7281) R407143 > (7281) C21H25NO2S > (7281) 355.501037597656 > (7281) > (7281) 92 > (7281) A > (7281) 2 > (7281) MyriaScreenII > (7281) http://myriascreen.com/ > (7281) C12=C(NC3=C(C1c1sccc1)C(CC(C3)(C)C)=O)CC(CC2=O)(C)C > (7281) 3,3,6,6-tetramethyl-9-(2-thienyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione > (7281) 3 > (7281) 4 > (7281) 1 > (7281) -5.21408224105835 > (7281) 5.28750848770142 > (7281) 2 > (7281) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.3700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.3700 -2.0000 0.0000 C 0 0 0 0 0 0 0.5000 -2.5000 0.0000 N 0 0 0 0 0 0 1.3700 -2.0000 0.0000 C 0 0 0 0 0 0 1.3700 -1.0000 0.0000 C 0 0 0 0 0 0 0.5000 -0.5000 0.0000 C 0 0 0 0 0 0 0.5000 0.5000 0.0000 C 0 0 0 0 0 0 -0.3700 1.0000 0.0000 C 0 0 0 0 0 0 -0.3700 2.0000 0.0000 N 0 0 0 0 0 0 0.5000 2.5000 0.0000 C 0 0 0 0 0 0 1.3700 2.0000 0.0000 C 0 0 0 0 0 0 1.3700 1.0000 0.0000 C 0 0 0 0 0 0 2.2300 -0.5000 0.0000 C 0 0 0 0 0 0 2.2300 0.5000 0.0000 N 0 0 0 0 0 0 2.2300 -2.5000 0.0000 C 0 0 0 0 0 0 -1.2300 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1000 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.2300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.2300 0.5000 0.0000 O 0 0 0 0 0 0 -3.1000 -2.0000 0.0000 C 0 0 0 0 0 0 -2.9600 -2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 3 0 16 17 1 0 17 18 1 0 17 21 1 0 17 22 1 0 18 19 1 0 19 20 2 0 M END > (7282) R407216 > (7282) C18H19N3O > (7282) 293.368469238281 > (7282) > (7282) 92 > (7282) B > (7282) 2 > (7282) MyriaScreenII > (7282) http://myriascreen.com/ > (7282) C12=C(NC(=C(C1c1cnccc1)C#N)C)CC(CC2=O)(C)C > (7282) 2,7,7-trimethyl-5-oxo-4-(3-pyridyl)-1,4,6,7,8-pentahydroquinoline-3-carbonitri le > (7282) 4 > (7282) 4 > (7282) 1 > (7282) -4.08357667922974 > (7282) 2.45471334457397 > (7282) 1 > (7282) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 N 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 N 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 1.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 N 0 0 0 0 0 0 3.0300 1.5000 0.0000 C 0 0 0 0 0 0 2.1700 3.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 2.1600 -3.0000 0.0000 N 0 0 0 0 0 0 3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 13 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (7283) R407348 > (7283) C18H20N4 > (7283) 292.383758544922 > (7283) > (7283) 92 > (7283) C > (7283) 2 > (7283) MyriaScreenII > (7283) http://myriascreen.com/ > (7283) c12c(nc(cc1NCCN(C)C)c1cnccc1)cccc2 > (7283) dimethyl{2-[(2-(3-pyridyl)(4-quinolyl))amino]ethyl}amine > (7283) 4 > (7283) 4 > (7283) 3 > (7283) -4.27239561080933 > (7283) 2.58243751525879 > (7283) 0 > (7283) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.6800 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 -1.4600 0.0000 C 0 0 0 0 0 0 -0.8400 -1.9400 0.0000 N 0 0 0 0 0 0 0.0000 -1.4600 0.0000 C 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.0000 0.0000 C 0 0 0 0 0 0 -0.8400 0.9700 0.0000 N 0 0 0 0 0 0 0.0000 1.4600 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 1.4600 0.0000 N 0 0 0 0 0 0 2.5200 0.9700 0.0000 C 0 0 0 0 0 0 3.3700 1.4600 0.0000 C 0 0 0 0 0 0 1.6800 2.4300 0.0000 C 0 0 0 0 0 0 0.8400 2.9100 0.0000 C 0 0 0 0 0 0 0.8400 -1.9400 0.0000 C 0 0 0 0 0 0 1.6800 -1.4600 0.0000 S 0 0 0 0 0 0 2.5200 -1.9400 0.0000 C 0 0 0 0 0 0 2.5200 -2.9100 0.0000 C 0 0 0 0 0 0 0.8400 -2.9100 0.0000 C 0 0 0 0 0 0 -2.5200 -1.9400 0.0000 C 0 0 0 0 0 0 -3.3700 -1.4600 0.0000 C 0 0 0 0 0 0 -3.3700 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5200 0.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (7284) R407380 > (7284) C19H23N3S > (7284) 325.477844238281 > (7284) > (7284) 92 > (7284) D > (7284) 2 > (7284) MyriaScreenII > (7284) http://myriascreen.com/ > (7284) c12c(nc(cc1NCCN(CC)CC)c1sccc1)cccc2 > (7284) diethyl{2-[(2-(2-thienyl)(4-quinolyl))amino]ethyl}amine > (7284) 3 > (7284) 4 > (7284) 5 > (7284) -5.12284851074219 > (7284) 4.96883106231689 > (7284) 0 > (7284) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -1.6100 -0.7500 0.0000 C 0 0 0 0 0 0 -1.6100 -1.7500 0.0000 C 0 0 0 0 0 0 -0.7500 -2.2500 0.0000 N 0 0 0 0 0 0 0.1200 -1.7500 0.0000 C 0 0 0 0 0 0 0.1200 -0.7500 0.0000 C 0 0 0 0 0 0 -0.7500 -0.2500 0.0000 C 0 0 0 0 0 0 -0.7500 0.7500 0.0000 N 0 0 0 0 0 0 0.1200 1.2500 0.0000 C 0 0 0 0 0 0 0.1200 2.2500 0.0000 C 0 0 0 0 0 0 -0.7500 2.7500 0.0000 N 0 0 0 0 0 0 -1.6100 2.2500 0.0000 C 0 0 0 0 0 0 -1.6100 1.2500 0.0000 C 0 0 0 0 0 0 -0.7500 3.7500 0.0000 C 0 0 0 0 0 0 0.9900 -2.2500 0.0000 C 0 0 0 0 0 0 0.9900 -3.2500 0.0000 C 0 0 0 0 0 0 1.8500 -3.7500 0.0000 C 0 0 0 0 0 0 2.7200 -3.2500 0.0000 N 0 0 0 0 0 0 2.7200 -2.2500 0.0000 C 0 0 0 0 0 0 1.8500 -1.7500 0.0000 C 0 0 0 0 0 0 -2.4800 -2.2500 0.0000 C 0 0 0 0 0 0 -3.3400 -1.7500 0.0000 C 0 0 0 0 0 0 -3.3400 -0.7500 0.0000 C 0 0 0 0 0 0 -2.4800 -0.2500 0.0000 C 0 0 0 0 0 0 3.3300 1.0200 0.0000 Br 0 0 0 0 0 0 3.3400 0.2200 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (7285) R407402 > (7285) C19H22Br2N4 > (7285) 466.218627929688 > (7285) > (7285) 92 > (7285) E > (7285) 2 > (7285) MyriaScreenII > (7285) http://myriascreen.com/ > (7285) c12c(nc(cc1N1CCN(CC1)C)c1ccncc1)cccc2.Br.Br > (7285) 4-methyl-1-(2-(4-pyridyl)(4-quinolyl))piperazine, bromide, bromide > (7285) 4 > (7285) 4 > (7285) 0 > (7285) -5.25277709960938 > (7285) 4.49253082275391 > (7285) 0 > (7285) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 N 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 N 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 3.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -2.7500 0.0000 N 0 0 0 0 0 0 2.1600 -3.2500 0.0000 C 0 0 0 0 0 0 3.0300 -2.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 13 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (7286) R407453 > (7286) C19H19N3 > (7286) 289.380065917969 > (7286) > (7286) 92 > (7286) F > (7286) 2 > (7286) MyriaScreenII > (7286) http://myriascreen.com/ > (7286) c12c(nc(cc1N1CCCCC1)c1ncccc1)cccc2 > (7286) 4-piperidyl-2-(2-pyridyl)quinoline > (7286) 3 > (7286) 4 > (7286) 1 > (7286) -4.95450878143311 > (7286) 4.77298831939697 > (7286) 0 > (7286) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -2.5300 1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 N 0 0 0 0 0 0 -0.8400 1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 2.1900 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 -0.8400 -1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 -2.1900 0.0000 O 0 0 0 0 0 0 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 0.8400 -1.2200 0.0000 O 0 0 0 0 0 0 1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 2.5300 0.7300 0.0000 C 0 0 0 0 0 0 3.3700 0.2400 0.0000 C 0 0 0 0 0 0 3.3700 -0.7300 0.0000 C 0 0 0 0 0 0 2.5300 -1.2200 0.0000 C 0 0 0 0 0 0 4.2100 0.7300 0.0000 Br 0 0 0 0 0 0 -3.3700 0.2400 0.0000 C 0 0 0 0 0 0 -4.2100 0.7300 0.0000 C 0 0 0 0 0 0 -4.2100 1.7000 0.0000 C 0 0 0 0 0 0 -3.3700 2.1900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (7287) R407526 > (7287) C18H11BrN2O2 > (7287) 367.201629638672 > (7287) > (7287) 92 > (7287) G > (7287) 2 > (7287) MyriaScreenII > (7287) http://myriascreen.com/ > (7287) c12c(c(ncc1)NC(=O)c1oc3c(cc(cc3)Br)c1)cccc2 > (7287) (5-bromobenzo[d]furan-2-yl)-N-isoquinolylcarboxamide > (7287) 4 > (7287) 4 > (7287) 1 > (7287) -4.81225109100342 > (7287) 4.48045206069946 > (7287) 2 > (7287) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 23 0 0 0 0 0 0 0 0999 V2000 -2.1000 -0.4800 0.0000 N 0 0 0 0 0 0 -2.9400 0.0000 0.0000 C 0 0 0 0 0 0 -2.9400 0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 0.9700 0.0000 O 0 0 0 0 0 0 -1.2600 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 1.2600 -0.4800 0.0000 N 0 0 0 0 0 0 2.1000 0.0000 0.0000 C 0 0 0 0 0 0 2.9400 -0.4800 0.0000 C 0 0 0 0 0 0 3.7800 0.0000 0.0000 C 0 0 0 0 0 0 4.6200 -0.4800 0.0000 O 0 0 0 0 0 0 2.1000 0.9700 0.0000 C 0 0 0 0 0 0 2.9400 1.4500 0.0000 C 0 0 0 0 0 0 1.2600 1.4500 0.0000 C 0 0 0 0 0 0 2.9400 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.9700 0.0000 O 0 0 0 0 0 0 -0.9100 -1.3200 0.0000 C 0 0 0 0 0 0 0.0600 -1.3200 0.0000 C 0 0 0 0 0 0 -3.7800 -0.4800 0.0000 C 0 0 0 0 0 0 -3.7800 -1.4500 0.0000 C 0 0 0 0 0 0 -4.6200 0.0000 0.0000 C 0 0 0 0 0 0 -2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 18 1 0 6 19 1 0 7 8 1 0 7 17 2 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 13 14 1 0 13 15 1 0 13 16 1 0 20 21 1 0 20 22 1 0 20 23 1 0 M END > (7288) R407607 > (7288) C18H34N2O3 > (7288) 326.479644775391 > (7288) > (7288) 92 > (7288) H > (7288) 2 > (7288) MyriaScreenII > (7288) http://myriascreen.com/ > (7288) N=1C(COC1C(C(NC(CCO)C(C)(C)C)=O)(C)C)[C@@](C)(C)C > (7288) 2-[(4R)-4-(tert-butyl)(1,3-oxazolin-2-yl)]-N-[1-(tert-butyl)-3-hydroxypropyl]- 2-methylpropanamide > (7288) 5 > (7288) 4 > (7288) 6 > (7288) -5.04302024841309 > (7288) 5.38231134414673 > (7288) 3 > (7288) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2400 0.0000 O 0 0 0 0 0 0 -0.8300 0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 1.2100 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 C 0 0 0 0 0 0 0.8300 0.2400 0.0000 C 0 0 0 0 0 0 1.6600 -0.2400 0.0000 C 0 0 0 0 0 0 2.5000 0.2400 0.0000 C 0 0 0 0 0 0 3.3300 -0.2400 0.0000 C 0 0 0 0 0 0 4.1700 0.2400 0.0000 N 0 0 0 0 0 0 2.5000 1.2000 0.0000 C 0 0 0 0 0 0 3.3400 1.6800 0.0000 N 0 0 0 0 0 0 -1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5000 0.2400 0.0000 C 0 0 0 0 0 0 -3.3300 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3300 -1.2000 0.0000 C 0 0 0 0 0 0 -2.5000 -1.6800 0.0000 C 0 0 0 0 0 0 -1.6700 -1.2000 0.0000 C 0 0 0 0 0 0 -4.1700 -1.6800 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 12 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 3 0 10 11 3 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (7289) R407852 > (7289) C14H7ClN2O > (7289) 254.675155639648 > (7289) > (7289) 92 > (7289) A > (7289) 3 > (7289) MyriaScreenII > (7289) http://myriascreen.com/ > (7289) o1c(ccc1/C=C(\C#N)C#N)c1ccc(cc1)Cl > (7289) {[5-(4-chlorophenyl)-2-furyl]methylene}methane-1,1-dicarbonitrile > (7289) 3 > (7289) 4 > (7289) 1 > (7289) -4.11805391311646 > (7289) 3.46075057983398 > (7289) 1 > (7289) 0 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 O 0 0 0 0 0 0 1.3000 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 10 2 0 M END > (7290) R409952 > (7290) C7H13NO2 > (7290) 143.185760498047 > (7290) > (7290) 92 > (7290) B > (7290) 3 > (7290) MyriaScreenII > (7290) http://myriascreen.com/ > (7290) C1CNC(CC1)CC(O)=O > (7290) 2-(2-piperidyl)acetic acid > (7290) 3 > (7290) 4 > (7290) 3 > (7290) -2.51704573631287 > (7290) 0.426430135965347 > (7290) 2 > (7290) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 N 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.5000 0.0000 N 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 N 0 0 0 0 0 0 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 9 2 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 M END > (7291) R410667 > (7291) C10H17N3O3 > (7291) 227.263397216797 > (7291) > (7291) 92 > (7291) C > (7291) 3 > (7291) MyriaScreenII > (7291) http://myriascreen.com/ > (7291) C1CN(C(=CN1)C(N)=O)C(=O)OC(C)(C)C > (7291) tert-butyl 2-carbamoyl-1,4,5,6-tetrahydropyrazinecarboxylate > (7291) 6 > (7291) 4 > (7291) 2 > (7291) -2.91345071792603 > (7291) 0.616922616958618 > (7291) 3 > (7291) 3 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 1.7300 -1.5000 0.0000 O 0 0 0 0 0 0 0.8700 1.0000 0.0000 N 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 13 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 2 0 M END > (7292) R410985 > (7292) C10H13NO2 > (7292) 179.218765258789 > (7292) > (7292) 92 > (7292) D > (7292) 3 > (7292) MyriaScreenII > (7292) http://myriascreen.com/ > (7292) c1cc(c(cc1)CC(C(O)=O)N)C > (7292) 2-amino-3-(2-methylphenyl)propanoic acid > (7292) 3 > (7292) 4 > (7292) 4 > (7292) -2.8750901222229 > (7292) 1.14049279689789 > (7292) 2 > (7292) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 N 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -2.7500 0.0000 N 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 2.7500 0.0000 O 0 0 0 0 0 0 0.0000 -2.7500 0.0000 O 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 17 2 0 4 5 2 0 4 13 1 0 5 6 1 0 5 10 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 9 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (7293) R411302 > (7293) C17H12N2O2 > (7293) 276.294555664063 > (7293) > (7293) 92 > (7293) E > (7293) 3 > (7293) MyriaScreenII > (7293) http://myriascreen.com/ > (7293) c12c(c(c3c4c1cc(n(c4ccc3N)C)=O)=O)cccc2 > (7293) > (7293) 4 > (7293) 4 > (7293) 0 > (7293) -3.81551647186279 > (7293) 1.76125133037567 > (7293) 2 > (7293) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.4100 -0.2400 0.0000 S 0 0 0 0 0 0 -1.2400 0.2400 0.0000 C 0 0 0 0 0 0 -1.2400 1.2000 0.0000 C 0 0 0 0 0 0 0.4200 1.2000 0.0000 N 0 0 0 0 0 0 0.4100 0.2400 0.0000 C 0 0 0 0 0 0 1.2400 -0.2400 0.0000 C 0 0 0 0 0 0 1.2400 -1.2000 0.0000 C 0 0 0 0 0 0 2.0700 -1.6800 0.0000 C 0 0 0 0 0 0 2.9000 -1.2000 0.0000 C 0 0 0 0 0 0 2.9000 -0.2400 0.0000 C 0 0 0 0 0 0 2.0700 0.2400 0.0000 C 0 0 0 0 0 0 2.0700 1.2000 0.0000 O 0 0 0 0 0 0 2.0700 -2.6400 0.0000 Br 0 0 0 0 0 0 -2.0700 1.6800 0.0000 C 0 0 0 0 0 0 -2.9000 1.2000 0.0000 O 0 0 0 0 0 0 -2.0700 2.6400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 14 15 1 0 14 16 2 0 M END > (7294) R411442 > (7294) C10H10BrNO3S > (7294) 304.164337158203 > (7294) > (7294) 92 > (7294) F > (7294) 3 > (7294) MyriaScreenII > (7294) http://myriascreen.com/ > (7294) S1CC(NC1c1cc(ccc1O)Br)C(O)=O > (7294) 2-(5-bromo-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid > (7294) 4 > (7294) 4 > (7294) 4 > (7294) -3.26558637619019 > (7294) 1.92780768871307 > (7294) 3 > (7294) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.2400 0.0000 N 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 -0.4300 0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -0.2400 0.0000 O 0 0 0 0 0 0 0.4200 1.7000 0.0000 S 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 1.7000 0.0000 C 0 0 0 0 0 0 2.9500 1.2100 0.0000 C 0 0 0 0 0 0 2.9500 0.2400 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 2.1000 2.6700 0.0000 C 0 0 0 0 0 0 1.2600 3.1600 0.0000 O 0 0 0 0 0 0 2.9500 3.1600 0.0000 O 0 0 0 0 0 0 -2.9500 -0.2400 0.0000 O 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 -2.1000 -2.6700 0.0000 C 0 0 0 0 0 0 -1.2600 -3.1600 0.0000 C 0 0 0 0 0 0 -0.4200 -2.6700 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 14 16 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (7295) R411965 > (7295) C17H13NO4S > (7295) 327.360565185547 > (7295) > (7295) 92 > (7295) G > (7295) 3 > (7295) MyriaScreenII > (7295) http://myriascreen.com/ > (7295) N1(C(CC(C1=O)Sc1c(cccc1)C(=O)O)=O)c1ccccc1 > (7295) 2-(2,5-dioxo-1-phenylazolidin-3-ylthio)benzoic acid > (7295) 5 > (7295) 4 > (7295) 4 > (7295) -3.83999943733215 > (7295) 1.74539756774902 > (7295) 4 > (7295) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.2700 0.0000 0.0000 N 0 0 0 0 0 0 -2.1100 0.4900 0.0000 C 0 0 0 0 0 0 -2.1100 1.4600 0.0000 C 0 0 0 0 0 0 -0.4200 1.4600 0.0000 C 0 0 0 0 0 0 -0.4300 0.4900 0.0000 C 0 0 0 0 0 0 0.4100 0.0000 0.0000 O 0 0 0 0 0 0 0.4200 1.9500 0.0000 N 0 0 0 0 0 0 1.2600 1.4600 0.0000 C 0 0 0 0 0 0 2.1100 1.9500 0.0000 C 0 0 0 0 0 0 2.9500 1.4600 0.0000 C 0 0 0 0 0 0 2.9500 0.4900 0.0000 C 0 0 0 0 0 0 2.1100 0.0000 0.0000 C 0 0 0 0 0 0 1.2600 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 2.9200 0.0000 O 0 0 0 0 0 0 -2.9500 0.0000 0.0000 O 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 -2.1100 -1.4600 0.0000 C 0 0 0 0 0 0 -2.1100 -2.4300 0.0000 C 0 0 0 0 0 0 -1.2600 -2.9200 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4300 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4600 0.0000 C 0 0 0 0 0 0 0.4200 -0.9700 0.0000 O 0 0 0 0 0 0 1.2700 -1.4600 0.0000 C 0 0 0 0 0 0 2.1100 -0.9700 0.0000 C 0 0 0 0 0 0 2.9500 -1.4600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 1 0 2 15 2 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 14 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (7296) R412139 > (7296) C19H20N2O4 > (7296) 340.378875732422 > (7296) > (7296) 92 > (7296) H > (7296) 3 > (7296) MyriaScreenII > (7296) http://myriascreen.com/ > (7296) N1(C(CC(C1=O)N(c1ccccc1)O)=O)c1ccccc1OCCC > (7296) 3-(phenyl(hydroxyamino))-1-(2-propoxyphenyl)azolidine-2,5-dione > (7296) 6 > (7296) 4 > (7296) 5 > (7296) -4.03543758392334 > (7296) 1.66457092761993 > (7296) 4 > (7296) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.0000 0.0000 N 0 0 0 0 0 0 -2.1100 0.4900 0.0000 C 0 0 0 0 0 0 -2.1100 1.4600 0.0000 C 0 0 0 0 0 0 -0.4200 1.4600 0.0000 C 0 0 0 0 0 0 -0.4300 0.4900 0.0000 C 0 0 0 0 0 0 0.4100 0.0000 0.0000 O 0 0 0 0 0 0 0.4200 1.9500 0.0000 N 0 0 0 0 0 0 1.2600 1.4600 0.0000 C 0 0 0 0 0 0 2.1100 1.9500 0.0000 C 0 0 0 0 0 0 2.9500 1.4600 0.0000 C 0 0 0 0 0 0 2.9500 0.4900 0.0000 C 0 0 0 0 0 0 2.1100 0.0000 0.0000 C 0 0 0 0 0 0 1.2600 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 2.9200 0.0000 O 0 0 0 0 0 0 -2.9500 0.0000 0.0000 O 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4600 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4300 0.0000 C 0 0 0 0 0 0 -1.2600 -2.9200 0.0000 C 0 0 0 0 0 0 -2.1000 -2.4300 0.0000 C 0 0 0 0 0 0 -2.1000 -1.4600 0.0000 C 0 0 0 0 0 0 -2.9500 -0.9800 0.0000 O 0 0 0 0 0 0 -3.7900 -1.4700 0.0000 C 0 0 0 0 0 0 -4.6300 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 1 0 2 15 2 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 14 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (7297) R412244 > (7297) C18H18N2O4 > (7297) 326.351989746094 > (7297) > (7297) 92 > (7297) A > (7297) 4 > (7297) MyriaScreenII > (7297) http://myriascreen.com/ > (7297) N1(C(CC(C1=O)N(c1ccccc1)O)=O)c1ccccc1OCC > (7297) 1-(2-ethoxyphenyl)-3-(phenyl(hydroxyamino))azolidine-2,5-dione > (7297) 6 > (7297) 4 > (7297) 4 > (7297) -3.80450367927551 > (7297) 1.16756117343903 > (7297) 4 > (7297) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -4.3300 2.0000 0.0000 C 0 0 0 0 0 0 -4.3300 1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 S 0 0 0 0 0 0 -0.8700 1.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 3.4600 -2.5000 0.0000 C 0 0 0 0 0 0 4.3300 -2.0000 0.0000 O 0 0 0 0 0 0 4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 O 0 0 0 0 0 0 -1.7300 1.5000 0.0000 O 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 N 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 O 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 23 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 21 2 0 7 22 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 23 24 2 0 23 25 1 0 M CHG 2 23 1 25 -1 M END > (7298) R412279 > (7298) C16H17N3O5S > (7298) 363.394195556641 > (7298) > (7298) 92 > (7298) B > (7298) 4 > (7298) MyriaScreenII > (7298) http://myriascreen.com/ > (7298) c1cc(c(cc1)S(Nc1ccc(cc1)N1CCOCC1)(=O)=O)[N+](=O)[O-] > (7298) (4-morpholin-4-ylphenyl)[(2-nitrophenyl)sulfonyl]amine > (7298) 8 > (7298) 4 > (7298) 1 > (7298) -4.32523679733276 > (7298) 2.73060894012451 > (7298) 5 > (7298) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 S 0 0 0 0 0 0 2.1700 -0.7500 0.0000 N 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 4.7600 -1.2500 0.0000 O 0 0 0 0 0 0 1.3000 -2.2500 0.0000 O 0 0 0 0 0 0 1.3000 -0.2500 0.0000 O 0 0 0 0 0 0 -0.4300 1.7500 0.0000 N 0 0 0 0 0 0 -1.3000 2.2500 0.0000 O 0 0 0 0 0 0 0.4300 2.2500 0.0000 O 0 0 0 0 0 0 -2.1700 0.7500 0.0000 N 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.7500 0.0000 C 0 0 0 0 0 0 -4.7600 0.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 17 1 0 3 4 2 0 3 14 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 12 2 0 7 13 2 0 8 9 1 0 9 10 1 0 10 11 1 0 14 15 2 0 14 16 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M CHG 2 14 1 16 -1 M END > (7299) R412457 > (7299) C10H15N3O6S > (7299) 305.311706542969 > (7299) > (7299) 92 > (7299) C > (7299) 4 > (7299) MyriaScreenII > (7299) http://myriascreen.com/ > (7299) c1c(c(cc(c1)S(NCCO)(=O)=O)[N+](=O)[O-])NCCO > (7299) (2-hydroxyethyl)({4-[(2-hydroxyethyl)amino]-3-nitrophenyl}sulfonyl)amine > (7299) 9 > (7299) 4 > (7299) 7 > (7299) -2.70062351226807 > (7299) -0.828208208084106 > (7299) 6 > (7299) 4 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.2400 0.0000 N 0 0 0 0 0 0 -2.1100 0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 1.2200 0.0000 C 0 0 0 0 0 0 -0.4300 0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -0.2400 0.0000 O 0 0 0 0 0 0 0.4200 1.7000 0.0000 S 0 0 0 0 0 0 1.2600 1.2200 0.0000 C 0 0 0 0 0 0 2.1100 1.7000 0.0000 C 0 0 0 0 0 0 2.9500 1.2200 0.0000 C 0 0 0 0 0 0 2.9500 0.2400 0.0000 C 0 0 0 0 0 0 2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 2.1100 2.6800 0.0000 C 0 0 0 0 0 0 1.2600 3.1600 0.0000 O 0 0 0 0 0 0 2.9500 3.1600 0.0000 O 0 0 0 0 0 0 -2.9500 -0.2400 0.0000 O 0 0 0 0 0 0 -1.2600 -1.2200 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 -2.1000 -2.6800 0.0000 C 0 0 0 0 0 0 -1.2600 -3.1600 0.0000 C 0 0 0 0 0 0 -0.4200 -2.6800 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7000 0.0000 C 0 0 0 0 0 0 0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 14 16 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (7300) R412651 > (7300) C18H15NO4S > (7300) 341.387451171875 > (7300) > (7300) 92 > (7300) D > (7300) 4 > (7300) MyriaScreenII > (7300) http://myriascreen.com/ > (7300) N1(C(CC(C1=O)Sc1c(cccc1)C(=O)O)=O)c1ccccc1C > (7300) 2-[1-(2-methylphenyl)-2,5-dioxoazolidin-3-ylthio]benzoic acid > (7300) 5 > (7300) 4 > (7300) 4 > (7300) -4.1067943572998 > (7300) 2.36842894554138 > (7300) 4 > (7300) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2400 0.0000 O 0 0 0 0 0 0 -0.8300 0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 1.2100 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 2.5100 0.2400 0.0000 C 0 0 0 0 0 0 2.5100 1.2100 0.0000 C 0 0 0 0 0 0 3.3500 1.6900 0.0000 N 0 0 0 0 0 0 3.3500 -0.2400 0.0000 C 0 0 0 0 0 0 4.1900 0.2400 0.0000 N 0 0 0 0 0 0 -1.6700 -0.2400 0.0000 O 0 0 0 0 0 0 -2.5100 0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 1.2100 0.0000 C 0 0 0 0 0 0 -3.3500 1.6900 0.0000 C 0 0 0 0 0 0 -4.1900 1.2100 0.0000 C 0 0 0 0 0 0 -4.1900 0.2400 0.0000 C 0 0 0 0 0 0 -3.3500 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3500 -1.2100 0.0000 N 0 0 0 0 0 0 -2.5100 -1.6900 0.0000 O 0 0 0 0 0 0 -4.1900 -1.6900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 12 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 3 0 10 11 3 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 M CHG 2 19 1 20 -1 M END > (7301) R412902 > (7301) C14H7N3O4 > (7301) 281.227386474609 > (7301) > (7301) 92 > (7301) E > (7301) 4 > (7301) MyriaScreenII > (7301) http://myriascreen.com/ > (7301) o1c(ccc1/C=C(/C#N)C#N)Oc1ccccc1[N+]([O-])=O > (7301) {[5-(2-nitrophenoxy)-2-furyl]methylene}methane-1,1-dicarbonitrile > (7301) 7 > (7301) 4 > (7301) 3 > (7301) -3.7001805305481 > (7301) 1.89327502250671 > (7301) 4 > (7301) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.4200 -0.2400 0.0000 O 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 1.2500 0.2400 0.0000 C 0 0 0 0 0 0 2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 2.9200 0.2400 0.0000 C 0 0 0 0 0 0 2.9200 1.2100 0.0000 C 0 0 0 0 0 0 3.7600 1.6900 0.0000 N 0 0 0 0 0 0 3.7600 -0.2400 0.0000 C 0 0 0 0 0 0 4.5900 0.2400 0.0000 N 0 0 0 0 0 0 -1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 0.2400 0.0000 C 0 0 0 0 0 0 -2.9200 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9200 -1.2100 0.0000 C 0 0 0 0 0 0 -2.0900 -1.6900 0.0000 C 0 0 0 0 0 0 -1.2500 -1.2100 0.0000 C 0 0 0 0 0 0 -3.7600 -1.6900 0.0000 O 0 0 0 0 0 0 -4.5900 -1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 12 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 3 0 10 11 3 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 M END > (7302) R412929 > (7302) C15H10N2O2 > (7302) 250.256683349609 > (7302) > (7302) 92 > (7302) F > (7302) 4 > (7302) MyriaScreenII > (7302) http://myriascreen.com/ > (7302) o1c(ccc1/C=C(/C#N)C#N)c1ccc(cc1)OC > (7302) {[5-(4-methoxyphenyl)-2-furyl]methylene}methane-1,1-dicarbonitrile > (7302) 4 > (7302) 4 > (7302) 1 > (7302) -3.96139812469482 > (7302) 2.82452344894409 > (7302) 2 > (7302) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2400 0.0000 O 0 0 0 0 0 0 -0.8300 0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 1.2000 0.0000 C 0 0 0 0 0 0 0.8400 1.2000 0.0000 C 0 0 0 0 0 0 0.8300 0.2400 0.0000 C 0 0 0 0 0 0 1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 2.5000 0.2400 0.0000 C 0 0 0 0 0 0 2.5000 1.2000 0.0000 C 0 0 0 0 0 0 3.3300 1.6900 0.0000 N 0 0 0 0 0 0 3.3300 -0.2400 0.0000 C 0 0 0 0 0 0 4.1700 0.2400 0.0000 N 0 0 0 0 0 0 -1.6600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5000 0.2400 0.0000 C 0 0 0 0 0 0 -3.3300 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3300 -1.2000 0.0000 C 0 0 0 0 0 0 -2.5000 -1.6900 0.0000 C 0 0 0 0 0 0 -1.6600 -1.2000 0.0000 C 0 0 0 0 0 0 -4.1700 0.2400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 12 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 3 0 10 11 3 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 M END > (7303) R412937 > (7303) C14H7ClN2O > (7303) 254.675155639648 > (7303) > (7303) 92 > (7303) G > (7303) 4 > (7303) MyriaScreenII > (7303) http://myriascreen.com/ > (7303) o1c(ccc1/C=C(/C#N)C#N)c1cc(ccc1)Cl > (7303) {[5-(3-chlorophenyl)-2-furyl]methylene}methane-1,1-dicarbonitrile > (7303) 3 > (7303) 4 > (7303) 2 > (7303) -4.13352012634277 > (7303) 3.50866508483887 > (7303) 1 > (7303) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 0.8300 0.0000 0.0000 O 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 1.4300 0.0000 C 0 0 0 0 0 0 1.6600 1.4300 0.0000 C 0 0 0 0 0 0 1.6500 0.4800 0.0000 C 0 0 0 0 0 0 2.4700 0.0000 0.0000 C 0 0 0 0 0 0 3.3000 0.4800 0.0000 N 0 0 0 0 0 0 -0.8200 0.0000 0.0000 C 0 0 0 0 0 0 -1.6500 0.4800 0.0000 C 0 0 0 0 0 0 -2.4700 0.0000 0.0000 C 0 0 0 0 0 0 -2.4700 -0.9500 0.0000 C 0 0 0 0 0 0 -1.6500 -1.4300 0.0000 C 0 0 0 0 0 0 -0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 -3.3000 -1.4300 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 3 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 M END > (7304) R412945 > (7304) C11H6BrNO > (7304) 248.07878112793 > (7304) > (7304) 92 > (7304) H > (7304) 4 > (7304) MyriaScreenII > (7304) http://myriascreen.com/ > (7304) o1c(ccc1C#N)c1ccc(cc1)Br > (7304) 5-(4-bromophenyl)furan-2-carbonitrile > (7304) 2 > (7304) 4 > (7304) 0 > (7304) -3.87443137168884 > (7304) 3.40864300727844 > (7304) 1 > (7304) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -1.7400 -1.5000 0.0000 N 0 0 0 0 0 0 -1.7400 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8800 -3.0000 0.0000 N 0 0 0 0 0 0 -0.0100 -2.5000 0.0000 C 0 0 0 0 0 0 -0.0100 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8800 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8800 0.0000 0.0000 O 0 0 0 0 0 0 0.8500 -1.0000 0.0000 C 0 0 0 0 0 0 1.7200 -1.5000 0.0000 C 0 0 0 0 0 0 1.7200 -2.5000 0.0000 C 0 0 0 0 0 0 0.8500 -3.0000 0.0000 O 0 0 0 0 0 0 2.5900 -3.0000 0.0000 N 0 0 0 0 0 0 2.5900 -1.0000 0.0000 C 0 0 0 0 0 0 3.4500 -1.5000 0.0000 N 0 0 0 0 0 0 0.8500 0.0000 0.0000 C 0 0 0 0 0 0 1.7200 0.5000 0.0000 C 0 0 0 0 0 0 1.7200 1.5000 0.0000 C 0 0 0 0 0 0 0.8500 2.0000 0.0000 C 0 0 0 0 0 0 -0.0100 1.5000 0.0000 C 0 0 0 0 0 0 -0.0100 0.5000 0.0000 C 0 0 0 0 0 0 0.8500 3.0000 0.0000 Cl 0 0 0 0 0 0 -4.3000 0.0000 0.0000 O 0 0 0 0 0 0 -3.4300 0.5000 0.0000 C 0 0 0 0 0 0 -2.5600 0.0000 0.0000 C 0 0 0 0 0 0 -2.5600 -1.0000 0.0000 N 0 0 0 0 0 0 -3.4300 -1.5000 0.0000 C 0 0 0 0 0 0 -4.3000 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 8 15 1 0 9 10 2 0 9 13 1 0 10 11 1 0 10 12 1 0 13 14 3 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 22 23 1 0 22 27 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (7305) R413097 > (7305) C18H18ClN5O3 > (7305) 387.825531005859 > (7305) > (7305) 92 > (7305) A > (7305) 5 > (7305) MyriaScreenII > (7305) http://myriascreen.com/ > (7305) n1cnc2c(c1O)C(C(=C(O2)N)C#N)c1ccc(cc1)Cl.O1CCNCC1 > (7305) 7-amino-5-(4-chlorophenyl)-4-hydroxy-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile , morpholine > (7305) 8 > (7305) 4 > (7305) 1 > (7305) -3.4438488483429 > (7305) 1.67120583355427E-02 > (7305) 3 > (7305) 4 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.4200 -1.9400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 1.2600 -1.9400 0.0000 C 0 0 0 0 0 0 0.4200 -2.4300 0.0000 O 0 0 0 0 0 0 2.1000 -2.4300 0.0000 N 0 0 0 0 0 0 2.1000 -0.4800 0.0000 C 0 0 0 0 0 0 2.9400 -0.9700 0.0000 N 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 0 0 0 0 1.2600 0.9700 0.0000 O 0 0 0 0 0 0 1.2600 1.9400 0.0000 C 0 0 0 0 0 0 0.4200 2.4300 0.0000 C 0 0 0 0 0 0 -0.4200 0.9700 0.0000 C 0 0 0 0 0 0 2.1000 2.4300 0.0000 Br 0 0 0 0 0 0 -1.2600 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 C 0 0 0 0 0 0 -1.2600 -2.4300 0.0000 C 0 0 0 0 0 0 -2.9400 -2.4300 0.0000 C 0 0 0 0 0 0 -2.9400 -1.4600 0.0000 C 0 0 0 0 0 0 -1.2600 0.4900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 16 17 1 0 16 22 2 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 M END > (7306) R413232 > (7306) C16H15BrN2O3 > (7306) 363.210784912109 > (7306) > (7306) 92 > (7306) B > (7306) 5 > (7306) MyriaScreenII > (7306) http://myriascreen.com/ > (7306) C12=C(C(C(=C(O1)N)C#N)c1oc(cc1)Br)C(CC(C2)(C)C)=O > (7306) 2-amino-4-(5-bromo(2-furyl))-7,7-dimethyl-5-oxo-4H-6,7,8-trihydrochromene-3-ca rbonitrile > (7306) 5 > (7306) 4 > (7306) 1 > (7306) -4.18522167205811 > (7306) 3.04146885871887 > (7306) 3 > (7306) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.4000 -0.2300 0.0000 O 0 0 0 0 0 0 -1.2200 0.2400 0.0000 C 0 0 0 0 0 0 -1.2200 1.1800 0.0000 C 0 0 0 0 0 0 0.4100 1.1800 0.0000 C 0 0 0 0 0 0 0.4000 0.2400 0.0000 C 0 0 0 0 0 0 1.2200 -0.2400 0.0000 C 0 0 0 0 0 0 2.0300 0.2300 0.0000 C 0 0 0 0 0 0 2.0300 1.1700 0.0000 C 0 0 0 0 0 0 2.8500 1.6500 0.0000 N 0 0 0 0 0 0 2.8500 -0.2400 0.0000 C 0 0 0 0 0 0 2.8500 -1.1800 0.0000 C 0 0 0 0 0 0 4.4800 -1.1800 0.0000 C 0 0 0 0 0 0 4.4800 -0.2400 0.0000 C 0 0 0 0 0 0 3.6600 0.2300 0.0000 O 0 0 0 0 0 0 -2.0300 -0.2300 0.0000 C 0 0 0 0 0 0 -2.8500 0.2400 0.0000 C 0 0 0 0 0 0 -3.6600 -0.2300 0.0000 C 0 0 0 0 0 0 -3.6600 -1.1700 0.0000 C 0 0 0 0 0 0 -2.8500 -1.6500 0.0000 C 0 0 0 0 0 0 -2.0300 -1.1700 0.0000 C 0 0 0 0 0 0 -4.4800 -1.6500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 3 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (7307) R413623 > (7307) C18H13NO2 > (7307) 275.306762695313 > (7307) > (7307) 92 > (7307) C > (7307) 5 > (7307) MyriaScreenII > (7307) http://myriascreen.com/ > (7307) o1c(ccc1/C=C(/C#N)c1ccco1)c1ccc(cc1)C > (7307) (2E)-2-(2-furyl)-3-[5-(4-methylphenyl)(2-furyl)]prop-2-enenitrile > (7307) 3 > (7307) 4 > (7307) 2 > (7307) -4.92788457870483 > (7307) 5.47042751312256 > (7307) 2 > (7307) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 N 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 O 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 2.5000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (7308) R414514 > (7308) C17H33NO2 > (7308) 283.454559326172 > (7308) > (7308) 92 > (7308) D > (7308) 5 > (7308) MyriaScreenII > (7308) http://myriascreen.com/ > (7308) CN(CCOC1CCCCC1)CCOC1CCCCC1 > (7308) bis(2-cyclohexyloxyethyl)methylamine > (7308) 3 > (7308) 4 > (7308) 8 > (7308) -4.69519376754761 > (7308) 4.1628851890564 > (7308) 2 > (7308) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 N 0 0 0 0 0 0 2.6000 1.5000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 3.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.5000 0.0000 C 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 N 0 0 0 0 0 0 0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 M CHG 2 18 1 19 -1 M END > (7309) R415286 > (7309) C15H10N2O2S > (7309) 282.322692871094 > (7309) > (7309) 92 > (7309) E > (7309) 5 > (7309) MyriaScreenII > (7309) http://myriascreen.com/ > (7309) c12c(nccc1)c(ccc2)Sc1ccccc1[N+]([O-])=O > (7309) 2-nitro-1-(8-quinolylthio)benzene > (7309) 4 > (7309) 4 > (7309) 2 > (7309) -4.73854207992554 > (7309) 4.84553146362305 > (7309) 2 > (7309) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 O 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 O 0 0 0 0 0 0 -3.4600 1.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 3 4 2 0 3 13 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 12 2 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > (7310) R415391 > (7310) C9H11NO4 > (7310) 197.190673828125 > (7310) > (7310) 92 > (7310) F > (7310) 5 > (7310) MyriaScreenII > (7310) http://myriascreen.com/ > (7310) c1(cc(cc(c1)C(NCCO)=O)O)O > (7310) (3,5-dihydroxyphenyl)-N-(2-hydroxyethyl)carboxamide > (7310) 5 > (7310) 4 > (7310) 5 > (7310) -2.22751021385193 > (7310) -0.523407340049744 > (7310) 4 > (7310) 4 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -2.7900 1.6100 0.0000 N 0 0 0 0 0 0 -2.7900 0.6900 0.0000 C 0 0 0 0 0 0 -1.9900 0.2300 0.0000 N 0 0 0 0 0 0 -1.1900 0.6900 0.0000 C 0 0 0 0 0 0 -1.1900 1.6100 0.0000 C 0 0 0 0 0 0 -1.9900 2.0700 0.0000 C 0 0 0 0 0 0 -1.9900 2.9900 0.0000 N 0 0 0 0 0 0 0.4000 1.6100 0.0000 N 0 0 0 0 0 0 0.4000 0.6900 0.0000 C 0 0 0 0 0 0 -0.4000 0.2300 0.0000 N 0 0 0 0 0 0 -0.4000 -0.6900 0.0000 C 0 0 0 0 0 0 -1.1900 -1.1500 0.0000 O 0 0 0 0 0 0 -1.1900 -2.0700 0.0000 C 0 0 0 0 0 0 0.4000 -2.0700 0.0000 C 0 0 0 0 0 0 0.4000 -1.1500 0.0000 C 0 0 0 0 0 0 1.9900 -1.1500 0.0000 O 0 0 0 0 0 0 1.9900 -2.0700 0.0000 P 0 0 0 0 0 0 1.1900 -2.5300 0.0000 O 0 0 0 0 0 0 2.7900 -2.5300 0.0000 O 0 0 0 0 0 0 1.9900 -2.9900 0.0000 O 0 0 0 0 0 0 -1.9900 -2.5300 0.0000 C 0 0 0 0 0 0 -2.7900 -2.0700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 18 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 2 0 21 22 1 0 M END > (7311) R416029 > (7311) C10H12N5O6P > (7311) 329.209136962891 > (7311) > (7311) 92 > (7311) G > (7311) 5 > (7311) MyriaScreenII > (7311) http://myriascreen.com/ > (7311) n1cnc2c(c1N)ncn2C1OC(C2C1OP(O2)(O)=O)CO > (7311) 6-(6-aminopurin-9-yl)-3-hydroxy-8-(hydroxymethyl)-2,4,7-trioxa-3-phosphabicycl o[3.3.0]octan-3-one > (7311) 11 > (7311) 4 > (7311) 4 > (7311) -1.93582487106323 > (7311) -3.63565540313721 > (7311) 6 > (7311) 4 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 N 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 S 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 N 0 0 0 0 0 0 3.0300 -1.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 8 14 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 2 0 13 15 1 0 M END > (7312) R416177 > (7312) C12H8N2OS > (7312) 228.274398803711 > (7312) > (7312) 92 > (7312) H > (7312) 5 > (7312) MyriaScreenII > (7312) http://myriascreen.com/ > (7312) c1ccc2c(c1)nc1c(s2)cc(c(c1)N)=O > (7312) 2-aminophenothiazin-3-one > (7312) 3 > (7312) 4 > (7312) 0 > (7312) -3.440673828125 > (7312) 1.79064214229584 > (7312) 1 > (7312) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -5.6300 -0.2500 0.0000 C 0 0 0 0 0 0 -5.6300 -1.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 O 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 0.4300 0.2500 0.0000 N 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 N 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 5.6300 0.2500 0.0000 C 0 0 0 0 0 0 5.6300 1.2500 0.0000 C 0 0 0 0 0 0 4.7600 1.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 S 0 0 0 0 0 0 -1.3000 1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 23 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 22 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (7313) R416738 > (7313) C17H19N3O2S > (7313) 329.422882080078 > (7313) > (7313) 92 > (7313) A > (7313) 6 > (7313) MyriaScreenII > (7313) http://myriascreen.com/ > (7313) c1cccc(c1C)OCC(NNC(NCc1ccccc1)=S)=O > (7313) 2-(2-methylphenoxy)-N-({[benzylamino]thioxomethyl}amino)acetamide > (7313) 5 > (7313) 4 > (7313) 5 > (7313) -4.00768566131592 > (7313) 2.52744102478027 > (7313) 2 > (7313) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.7900 0.4600 0.0000 N 0 0 0 0 0 0 -1.5800 0.9100 0.0000 C 0 0 0 0 0 0 -1.5800 1.8200 0.0000 N 0 0 0 0 0 0 0.0000 1.8200 0.0000 N 0 0 0 0 0 0 0.0000 0.9100 0.0000 C 0 0 0 0 0 0 0.7900 0.4600 0.0000 N 0 0 0 0 0 0 0.7900 -0.4600 0.0000 N 0 0 0 0 0 0 1.5800 -0.9100 0.0000 C 0 0 0 0 0 0 2.3600 0.4600 0.0000 C 0 0 0 0 0 0 1.5800 0.9100 0.0000 C 0 0 0 0 0 0 1.5800 1.8200 0.0000 C 0 0 0 0 0 0 1.5800 -1.8200 0.0000 C 0 0 0 0 0 0 -2.3600 0.4600 0.0000 C 0 0 0 0 0 0 -0.7800 -0.4600 0.0000 N 0 0 0 0 0 0 -0.8300 -1.6900 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 2 13 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 2 0 8 9 1 0 8 12 1 0 9 10 2 0 10 11 1 0 M END > (7314) R418218 > (7314) C8H13ClN6 > (7314) 228.684356689453 > (7314) > (7314) 92 > (7314) B > (7314) 6 > (7314) MyriaScreenII > (7314) http://myriascreen.com/ > (7314) n1(c(nnc1n1nc(cc1C)C)C)N.Cl > (7314) 3-(3,5-dimethylpyrazolyl)-5-methyl-1,2,4-triazole-4-ylamine, chloride > (7314) 6 > (7314) 4 > (7314) 0 > (7314) -3.54919147491455 > (7314) 2.37262940406799 > (7314) 0 > (7314) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 5.0800 2.2000 0.0000 C 0 0 0 0 0 0 5.0800 3.1800 0.0000 C 0 0 0 0 0 0 4.2300 3.6700 0.0000 C 0 0 0 0 0 0 3.3900 3.1800 0.0000 C 0 0 0 0 0 0 3.3900 2.2000 0.0000 C 0 0 0 0 0 0 4.2300 1.7100 0.0000 C 0 0 0 0 0 0 2.5400 3.6700 0.0000 C 0 0 0 0 0 0 1.6900 3.1800 0.0000 C 0 0 0 0 0 0 0.8500 3.6700 0.0000 C 0 0 0 0 0 0 0.0000 3.1800 0.0000 N 0 0 0 0 0 0 -0.8500 3.6700 0.0000 C 0 0 0 0 0 0 -1.6900 3.1800 0.0000 C 0 0 0 0 0 0 -1.6900 2.2000 0.0000 N 0 0 0 0 0 0 -0.8500 1.7100 0.0000 C 0 0 0 0 0 0 0.0000 2.2000 0.0000 C 0 0 0 0 0 0 -2.5400 1.7100 0.0000 C 0 0 0 0 0 0 -2.5400 0.7300 0.0000 C 0 0 0 0 0 0 -3.3900 0.2400 0.0000 N 0 0 0 0 0 0 -4.2300 0.7300 0.0000 C 0 0 0 0 0 0 -4.2300 1.7100 0.0000 C 0 0 0 0 0 0 -5.0800 0.2400 0.0000 O 0 0 0 0 0 0 -3.3900 -0.7300 0.0000 C 0 0 0 0 0 0 -2.5400 -1.2200 0.0000 C 0 0 0 0 0 0 -2.5400 -2.2000 0.0000 C 0 0 0 0 0 0 -3.3900 -2.6900 0.0000 C 0 0 0 0 0 0 -4.2300 -2.2000 0.0000 C 0 0 0 0 0 0 -4.2300 -1.2200 0.0000 C 0 0 0 0 0 0 -3.3900 -3.6700 0.0000 Br 0 0 0 0 0 0 -1.6900 0.2400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 29 2 0 18 19 1 0 18 22 1 0 19 20 1 0 19 21 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 28 1 0 26 27 2 0 M END > (7315) R419648 > (7315) C23H24BrN3O2 > (7315) 454.366577148438 > (7315) > (7315) 92 > (7315) C > (7315) 6 > (7315) MyriaScreenII > (7315) http://myriascreen.com/ > (7315) c1ccc(cc1)/C=C\CN1CCN(CC1)C1C(N(C(C1)=O)c1ccc(cc1)Br)=O > (7315) 3-[4-((2E)-3-phenylprop-2-enyl)piperazinyl]-1-(4-bromophenyl)azolidine-2,5-dio ne > (7315) 5 > (7315) 4 > (7315) 1 > (7315) -4.74629926681519 > (7315) 2.38430619239807 > (7315) 2 > (7315) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 N 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 2.2500 0.0000 O 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 N 0 0 0 0 0 0 1.7300 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 4.3300 1.2500 0.0000 O 0 0 0 0 0 0 5.2000 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 O 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 O 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -2.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.7500 0.0000 C 0 0 0 0 0 0 -5.2000 -0.2500 0.0000 C 0 0 0 0 0 0 -5.2000 0.7500 0.0000 C 0 0 0 0 0 0 -4.3300 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 20 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 21 22 1 0 22 23 2 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (7316) R420263 > (7316) C21H20N2O4 > (7316) 364.40087890625 > (7316) > (7316) 92 > (7316) D > (7316) 6 > (7316) MyriaScreenII > (7316) http://myriascreen.com/ > (7316) c12c(n(c(c(c1O)CC(Nc1cccc(c1)OC)=O)=O)CC=C)cccc2 > (7316) 2-(4-hydroxy-2-oxo-1-prop-2-enyl(3-hydroquinolyl))-N-(3-methoxyphenyl)acetamid e > (7316) 6 > (7316) 4 > (7316) 6 > (7316) -4.77093315124512 > (7316) 4.00745916366577 > (7316) 4 > (7316) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 N 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 O 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 O 0 0 0 0 0 0 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 -4.3300 -1.5000 0.0000 C 0 0 0 0 0 0 -5.2000 -1.0000 0.0000 C 0 0 0 0 0 0 -5.2000 0.0000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 20 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (7317) R420379 > (7317) C18H16N2O4 > (7317) 324.336120605469 > (7317) > (7317) 92 > (7317) E > (7317) 6 > (7317) MyriaScreenII > (7317) http://myriascreen.com/ > (7317) c12c([nH]c(c(c1O)CC(Nc1cc(ccc1)OC)=O)=O)cccc2 > (7317) 2-(4-hydroxy-2-oxo(3-hydroquinolyl))-N-(3-methoxyphenyl)acetamide > (7317) 6 > (7317) 4 > (7317) 4 > (7317) -4.03525686264038 > (7317) 2.75285148620605 > (7317) 4 > (7317) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 N 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 O 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 O 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 O 0 0 0 0 0 0 0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (7318) R420387 > (7318) C13H13NO4 > (7318) 247.250564575195 > (7318) > (7318) 92 > (7318) F > (7318) 6 > (7318) MyriaScreenII > (7318) http://myriascreen.com/ > (7318) c12c([nH]c(c(c1O)CC(OCC)=O)=O)cccc2 > (7318) ethyl 2-(4-hydroxy-2-oxo-3-hydroquinolyl)acetate > (7318) 5 > (7318) 4 > (7318) 5 > (7318) -3.50847864151001 > (7318) 2.00698614120483 > (7318) 4 > (7318) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 4.7600 -1.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 C 0 0 0 0 0 0 -4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.7600 0.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 20 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 18 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (7319) R420816 > (7319) C19H18N2O3 > (7319) 322.363586425781 > (7319) > (7319) 92 > (7319) G > (7319) 6 > (7319) MyriaScreenII > (7319) http://myriascreen.com/ > (7319) c12c([nH]c(c(c1O)CC(Nc1c(cc(cc1)C)C)=O)=O)cccc2 > (7319) N-(2,4-dimethylphenyl)-2-(4-hydroxy-2-oxo(3-hydroquinolyl))acetamide > (7319) 5 > (7319) 4 > (7319) 3 > (7319) -4.37840223312378 > (7319) 3.73832750320435 > (7319) 3 > (7319) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.2100 0.2900 0.0000 S 0 0 0 0 0 0 -4.0500 0.7700 0.0000 C 0 0 0 0 0 0 -4.0500 1.7400 0.0000 C 0 0 0 0 0 0 -2.3800 1.7400 0.0000 N 0 0 0 0 0 0 -2.3800 0.7700 0.0000 C 0 0 0 0 0 0 -1.5500 0.2900 0.0000 N 0 0 0 0 0 0 -0.7100 0.7700 0.0000 C 0 0 0 0 0 0 0.1300 0.2800 0.0000 C 0 0 0 0 0 0 0.9600 0.7700 0.0000 N 0 0 0 0 0 0 1.8000 0.2800 0.0000 C 0 0 0 0 0 0 2.6300 0.7600 0.0000 C 0 0 0 0 0 0 3.5600 0.5100 0.0000 C 0 0 0 0 0 0 4.0500 -0.3200 0.0000 C 0 0 0 0 0 0 3.8000 -1.2500 0.0000 C 0 0 0 0 0 0 2.9600 -1.7400 0.0000 C 0 0 0 0 0 0 2.0300 -1.4900 0.0000 C 0 0 0 0 0 0 1.5500 -0.6500 0.0000 C 0 0 0 0 0 0 0.1200 -0.6800 0.0000 O 0 0 0 0 0 0 -0.7100 1.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 19 2 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 10 17 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (7320) R420905 > (7320) C13H19N3O2S > (7320) 281.378875732422 > (7320) > (7320) 92 > (7320) H > (7320) 6 > (7320) MyriaScreenII > (7320) http://myriascreen.com/ > (7320) s1ccnc1NC(C(NC1CCCCCCC1)=O)=O > (7320) N'-cyclooctyl-N-(1,3-thiazol-2-yl)ethane-1,2-diamide > (7320) 5 > (7320) 4 > (7320) 2 > (7320) -3.84067726135254 > (7320) 2.54130530357361 > (7320) 2 > (7320) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.4600 0.8500 0.0000 N 0 0 0 0 0 0 -0.4600 -0.1400 0.0000 C 0 0 0 0 0 0 0.4000 -0.6300 0.0000 C 0 0 0 0 0 0 0.4000 -1.6200 0.0000 C 0 0 0 0 0 0 -0.4600 -2.1200 0.0000 C 0 0 0 0 0 0 -1.3100 -1.6200 0.0000 C 0 0 0 0 0 0 -1.3100 -0.6300 0.0000 C 0 0 0 0 0 0 -0.4500 -3.1200 0.0000 Cl 0 0 0 0 0 0 1.2700 -2.1100 0.0000 C 0 0 0 0 0 0 2.2000 -1.5900 0.0000 O 0 0 0 0 0 0 1.2500 -3.1800 0.0000 O 0 0 0 0 0 0 0.3500 1.4400 0.0000 N 0 0 0 0 0 0 0.0400 2.3800 0.0000 C 0 0 0 0 0 0 -0.9600 2.3800 0.0000 C 0 0 0 0 0 0 -1.2600 1.4400 0.0000 C 0 0 0 0 0 0 -2.2000 1.1300 0.0000 C 0 0 0 0 0 0 0.6200 3.1800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 15 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 8 1 0 6 7 2 0 9 10 1 0 9 11 2 0 12 13 2 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 M END > (7321) ST062476 > (7321) C12H11ClN2O2 > (7321) 250.684326171875 > (7321) > (7321) 92 > (7321) A > (7321) 7 > (7321) MyriaScreenII > (7321) http://myriascreen.com/ > (7321) n1(c2cc(c(Cl)cc2)C(O)=O)nc(C)cc1C > (7321) 5-(3,5-dimethylpyrazolyl)-2-chlorobenzoic acid > (7321) 4 > (7321) 4 > (7321) 2 > (7321) -4.12215042114258 > (7321) 4.11053371429443 > (7321) 2 > (7321) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.6900 0.3500 0.0000 C 0 0 0 0 0 0 -1.8500 0.9000 0.0000 N 0 0 0 0 0 0 -0.9900 0.4400 0.0000 C 0 0 0 0 0 0 -0.1200 0.9700 0.0000 C 0 0 0 0 0 0 0.7400 0.5200 0.0000 C 0 0 0 0 0 0 1.6200 1.0200 0.0000 C 0 0 0 0 0 0 2.5100 0.5200 0.0000 C 0 0 0 0 0 0 2.5100 -0.5000 0.0000 C 0 0 0 0 0 0 3.3800 -1.0200 0.0000 C 0 0 0 0 0 0 4.2500 -0.5300 0.0000 C 0 0 0 0 0 0 4.2600 0.5200 0.0000 C 0 0 0 0 0 0 3.3800 0.9800 0.0000 C 0 0 0 0 0 0 -0.9900 -0.5400 0.0000 O 0 0 0 0 0 0 -2.7300 -0.6000 0.0000 N 0 0 0 0 0 0 -3.7100 -0.8700 0.0000 C 0 0 0 0 0 0 -4.2600 -0.0600 0.0000 N 0 0 0 0 0 0 -3.6400 0.7100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 17 2 0 2 3 1 0 3 4 1 0 3 13 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (7322) ST062630 > (7322) C12H14N4O > (7322) 230.269515991211 > (7322) > (7322) 92 > (7322) B > (7322) 7 > (7322) MyriaScreenII > (7322) http://myriascreen.com/ > (7322) c1(NC(CCCc2ccccc2)=O)[nH]cnn1 > (7322) N-(4H-1,2,4-triazol-3-yl)-4-phenylbutanamide > (7322) 5 > (7322) 4 > (7322) 3 > (7322) -3.33235597610474 > (7322) 1.42119610309601 > (7322) 1 > (7322) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.7200 0.4800 0.0000 C 0 0 0 0 0 0 -0.8600 0.9800 0.0000 C 0 0 0 0 0 0 -0.0200 0.4800 0.0000 C 0 0 0 0 0 0 0.9200 1.0100 0.0000 N 0 0 0 0 0 0 1.7700 0.5300 0.0000 C 0 0 0 0 0 0 1.7600 -0.4600 0.0000 C 0 0 0 0 0 0 2.6100 -0.9600 0.0000 C 0 0 0 0 0 0 3.4600 -0.4800 0.0000 C 0 0 0 0 0 0 3.4700 0.5000 0.0000 N 0 0 0 0 0 0 2.6300 1.0000 0.0000 C 0 0 0 0 0 0 -0.0200 -0.6100 0.0000 O 0 0 0 0 0 0 -2.5900 0.9900 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0100 0.0000 C 0 0 0 0 0 0 -1.7400 -0.5200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 16 1 0 2 3 1 0 3 4 1 0 3 11 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (7323) ST062631 > (7323) C13H18N2O > (7323) 218.298797607422 > (7323) > (7323) 92 > (7323) C > (7323) 7 > (7323) MyriaScreenII > (7323) http://myriascreen.com/ > (7323) C1(CC(Nc2cccnc2)=O)CCCCC1 > (7323) 2-cyclohexyl-N-(3-pyridyl)acetamide > (7323) 3 > (7323) 4 > (7323) 2 > (7323) -3.7966103553772 > (7323) 2.83661007881165 > (7323) 1 > (7323) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.8300 -0.0900 0.0000 C 0 0 0 0 0 0 -0.9600 -0.5700 0.0000 C 0 0 0 0 0 0 -0.0900 -0.0600 0.0000 N 0 0 0 0 0 0 0.7800 -0.5300 0.0000 C 0 0 0 0 0 0 1.6500 -0.0200 0.0000 C 0 0 0 0 0 0 2.5100 -0.5000 0.0000 C 0 0 0 0 0 0 2.5400 -1.5000 0.0000 C 0 0 0 0 0 0 1.6800 -2.0200 0.0000 C 0 0 0 0 0 0 0.8100 -1.5300 0.0000 C 0 0 0 0 0 0 3.4100 -1.9800 0.0000 Cl 0 0 0 0 0 0 -0.9200 -1.5700 0.0000 O 0 0 0 0 0 0 -2.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4100 0.2200 0.0000 N 0 0 0 0 0 0 -2.9400 1.1100 0.0000 N 0 0 0 0 0 0 -1.9500 0.9200 0.0000 C 0 0 0 0 0 0 -3.3600 2.0200 0.0000 C 0 0 0 0 0 0 -2.9200 -1.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 15 2 0 2 3 1 0 2 11 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 1 0 14 16 1 0 M END > (7324) ST062747 > (7324) C12H12ClN3O > (7324) 249.699600219727 > (7324) > (7324) 92 > (7324) D > (7324) 7 > (7324) MyriaScreenII > (7324) http://myriascreen.com/ > (7324) c1(C(Nc2ccc(Cl)cc2)=O)c(nn(c1)C)C > (7324) (1,3-dimethylpyrazol-4-yl)-N-(4-chlorophenyl)carboxamide > (7324) 4 > (7324) 4 > (7324) 1 > (7324) -3.74095582962036 > (7324) 2.50776386260986 > (7324) 1 > (7324) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.5900 -0.1000 0.0000 C 0 0 0 0 0 0 0.7200 0.4000 0.0000 C 0 0 0 0 0 0 -0.1600 -0.1100 0.0000 N 0 0 0 0 0 0 -1.0200 0.4000 0.0000 C 0 0 0 0 0 0 -1.9300 -0.0100 0.0000 N 0 0 0 0 0 0 -2.6000 0.7300 0.0000 N 0 0 0 0 0 0 -2.1000 1.5900 0.0000 N 0 0 0 0 0 0 -1.1300 1.3900 0.0000 N 0 0 0 0 0 0 -3.6000 0.6200 0.0000 C 0 0 0 0 0 0 -4.1900 1.4200 0.0000 C 0 0 0 0 0 0 0.7100 1.4000 0.0000 O 0 0 0 0 0 0 1.5900 -1.1000 0.0000 C 0 0 0 0 0 0 2.4500 -1.5900 0.0000 C 0 0 0 0 0 0 3.3200 -1.0900 0.0000 C 0 0 0 0 0 0 3.3200 -0.1000 0.0000 C 0 0 0 0 0 0 2.4500 0.4000 0.0000 C 0 0 0 0 0 0 4.1900 -1.5900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 16 2 0 2 3 1 0 2 11 2 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 M END > (7325) ST062800 > (7325) C11H13N5O > (7325) 231.25732421875 > (7325) > (7325) 92 > (7325) E > (7325) 7 > (7325) MyriaScreenII > (7325) http://myriascreen.com/ > (7325) c1(C(Nc2nn(CC)nn2)=O)ccc(C)cc1 > (7325) N-(2-ethyl(1,2,3,4-tetraazol-5-yl))(4-methylphenyl)carboxamide > (7325) 6 > (7325) 4 > (7325) 1 > (7325) -3.41865372657776 > (7325) 1.53872931003571 > (7325) 1 > (7325) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 1.6600 0.0100 0.0000 C 0 0 0 0 0 0 0.7900 -0.4900 0.0000 C 0 0 0 0 0 0 -0.0800 0.0000 0.0000 N 0 0 0 0 0 0 -0.9500 -0.4900 0.0000 C 0 0 0 0 0 0 -1.8100 0.0000 0.0000 C 0 0 0 0 0 0 -1.9200 0.9900 0.0000 C 0 0 0 0 0 0 -2.8900 1.2000 0.0000 C 0 0 0 0 0 0 -3.3900 0.3400 0.0000 C 0 0 0 0 0 0 -2.7200 -0.4100 0.0000 O 0 0 0 0 0 0 -0.9500 -1.5000 0.0000 O 0 0 0 0 0 0 1.6500 1.0100 0.0000 C 0 0 0 0 0 0 2.5100 1.5000 0.0000 C 0 0 0 0 0 0 3.3900 1.0200 0.0000 C 0 0 0 0 0 0 3.3900 0.0100 0.0000 C 0 0 0 0 0 0 2.5200 -0.4900 0.0000 C 0 0 0 0 0 0 0.7800 1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 15 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 10 2 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 1 0 11 16 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (7326) ST062962 > (7326) C13H13NO2 > (7326) 215.251754760742 > (7326) > (7326) 92 > (7326) F > (7326) 7 > (7326) MyriaScreenII > (7326) http://myriascreen.com/ > (7326) c1(CNC(c2ccco2)=O)c(cccc1)C > (7326) 2-furyl-N-[(2-methylphenyl)methyl]carboxamide > (7326) 3 > (7326) 4 > (7326) 3 > (7326) -3.7461154460907 > (7326) 2.79779052734375 > (7326) 2 > (7326) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.0100 0.0000 C 0 0 0 0 0 0 -1.7300 0.5100 0.0000 C 0 0 0 0 0 0 -0.8700 0.0100 0.0000 C 0 0 0 0 0 0 -0.0100 0.5100 0.0000 C 0 0 0 0 0 0 0.8600 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 N 0 0 0 0 0 0 2.6000 -0.0100 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 -0.0100 0.0000 C 0 0 0 0 0 0 4.3100 -1.0100 0.0000 C 0 0 0 0 0 0 3.4500 -1.5100 0.0000 N 0 0 0 0 0 0 2.5800 -1.0100 0.0000 C 0 0 0 0 0 0 0.8600 -1.0000 0.0000 O 0 0 0 0 0 0 -1.7300 1.5100 0.0000 O 0 0 0 0 0 0 -3.4600 0.5100 0.0000 C 0 0 0 0 0 0 -4.3300 0.0100 0.0000 C 0 0 0 0 0 0 -4.3300 -0.9900 0.0000 C 0 0 0 0 0 0 -3.4600 -1.4900 0.0000 C 0 0 0 0 0 0 -2.6000 -0.9900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 19 1 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 13 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (7327) ST062970 > (7327) C15H14N2O2 > (7327) 254.288436889648 > (7327) > (7327) 92 > (7327) G > (7327) 7 > (7327) MyriaScreenII > (7327) http://myriascreen.com/ > (7327) c1(C(CCC(Nc2cccnc2)=O)=O)ccccc1 > (7327) 4-oxo-4-phenyl-N-(3-pyridyl)butanamide > (7327) 4 > (7327) 4 > (7327) 3 > (7327) -3.65197205543518 > (7327) 1.83958029747009 > (7327) 2 > (7327) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -0.3700 -1.1600 0.0000 N 0 0 0 0 0 0 0.6300 -1.1500 0.0000 C 0 0 0 0 0 0 1.1400 -2.0200 0.0000 C 0 0 0 0 0 0 2.1500 -2.0100 0.0000 C 0 0 0 0 0 0 2.6300 -1.1300 0.0000 C 0 0 0 0 0 0 2.1300 -0.2700 0.0000 C 0 0 0 0 0 0 1.1300 -0.2800 0.0000 C 0 0 0 0 0 0 3.6400 -1.1300 0.0000 C 0 0 0 0 0 0 2.8600 -2.7200 0.0000 N 0 0 0 0 0 0 2.6000 -3.6900 0.0000 C 0 0 0 0 0 0 3.1100 -4.5500 0.0000 C 0 0 0 0 0 0 2.6100 -5.4200 0.0000 C 0 0 0 0 0 0 1.6000 -3.7000 0.0000 O 0 0 0 0 0 0 -0.9500 -1.9600 0.0000 C 0 0 0 0 0 0 -1.9000 -1.6500 0.0000 C 0 0 0 0 0 0 -1.8900 -0.6500 0.0000 C 0 0 0 0 0 0 -0.9500 -0.3400 0.0000 C 0 0 0 0 0 0 -0.6900 0.6200 0.0000 C 0 0 0 0 0 0 -2.7600 -0.1500 0.0000 C 0 0 0 0 0 0 -3.6300 -0.6500 0.0000 C 0 0 0 0 0 0 -2.7600 0.8500 0.0000 O 0 0 0 0 0 0 -2.7700 -2.1400 0.0000 C 0 0 0 0 0 0 -3.6400 -1.6400 0.0000 C 0 0 0 0 0 0 -2.7700 -3.1400 0.0000 O 0 0 0 0 0 0 -0.7000 -2.9200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 17 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 8 1 0 6 7 2 0 9 10 1 0 10 11 1 0 10 13 2 0 11 12 1 0 14 15 2 0 14 25 1 0 15 16 1 0 15 22 1 0 16 17 2 0 16 19 1 0 17 18 1 0 19 20 1 0 19 21 2 0 22 23 1 0 22 24 2 0 M END > (7328) ST063288 > (7328) C20H24N2O3 > (7328) 340.422241210938 > (7328) > (7328) 92 > (7328) H > (7328) 7 > (7328) MyriaScreenII > (7328) http://myriascreen.com/ > (7328) n1(c2cc(c(C)cc2)NC(CC)=O)c(c(C(C)=O)c(c1C)C(C)=O)C > (7328) N-[5-(3,4-diacetyl-2,5-dimethylpyrrolyl)-2-methylphenyl]propanamide > (7328) 5 > (7328) 4 > (7328) 3 > (7328) -4.56387758255005 > (7328) 3.28921270370483 > (7328) 3 > (7328) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 2.3300 0.2900 0.0000 N 0 0 0 0 0 0 3.3200 0.1900 0.0000 C 0 0 0 0 0 0 3.7300 -0.7200 0.0000 C 0 0 0 0 0 0 4.7200 -0.8300 0.0000 C 0 0 0 0 0 0 5.3100 -0.0200 0.0000 C 0 0 0 0 0 0 4.9000 0.9000 0.0000 C 0 0 0 0 0 0 3.9100 1.0100 0.0000 C 0 0 0 0 0 0 5.1300 -1.7400 0.0000 Cl 0 0 0 0 0 0 1.6600 -0.4600 0.0000 C 0 0 0 0 0 0 0.7500 -0.0500 0.0000 C 0 0 0 0 0 0 0.8500 0.9500 0.0000 C 0 0 0 0 0 0 1.8200 1.1500 0.0000 C 0 0 0 0 0 0 2.2300 2.0700 0.0000 O 0 0 0 0 0 0 -0.1200 -0.5500 0.0000 C 0 0 0 0 0 0 -0.9800 -0.0600 0.0000 N 0 0 0 0 0 0 -1.8500 -0.5700 0.0000 C 0 0 0 0 0 0 -2.7200 -0.0700 0.0000 C 0 0 0 0 0 0 -3.5800 -0.5700 0.0000 C 0 0 0 0 0 0 -3.5800 -1.5700 0.0000 C 0 0 0 0 0 0 -2.7200 -2.0700 0.0000 C 0 0 0 0 0 0 -1.8500 -1.5700 0.0000 C 0 0 0 0 0 0 -4.4500 -2.0700 0.0000 O 0 0 0 0 0 0 -5.3100 -1.5700 0.0000 C 0 0 0 0 0 0 -0.1200 -1.5500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 12 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 2 0 14 15 1 0 14 24 2 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 M END > (7329) ST063328 > (7329) C18H17ClN2O3 > (7329) 344.79736328125 > (7329) > (7329) 92 > (7329) A > (7329) 8 > (7329) MyriaScreenII > (7329) http://myriascreen.com/ > (7329) N1(c2cc(ccc2)Cl)CC(C(Nc2ccc(OC)cc2)=O)CC1=O > (7329) [1-(3-chlorophenyl)-5-oxopyrrolidin-3-yl]-N-(4-methoxyphenyl)carboxamide > (7329) 5 > (7329) 4 > (7329) 1 > (7329) -4.51287651062012 > (7329) 3.55998110771179 > (7329) 3 > (7329) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -3.0400 -0.2800 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7800 0.0000 N 0 0 0 0 0 0 -1.3000 -0.2800 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7800 0.0000 C 0 0 0 0 0 0 0.4400 -0.2800 0.0000 N 0 0 0 0 0 0 1.3100 -0.7800 0.0000 C 0 0 0 0 0 0 2.1600 -0.2700 0.0000 C 0 0 0 0 0 0 3.0300 -0.7500 0.0000 N 0 0 0 0 0 0 3.0500 -1.7400 0.0000 C 0 0 0 0 0 0 3.9300 -2.2200 0.0000 C 0 0 0 0 0 0 4.7700 -1.7000 0.0000 O 0 0 0 0 0 0 4.7500 -0.7000 0.0000 C 0 0 0 0 0 0 3.8800 -0.2200 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7900 0.0000 O 0 0 0 0 0 0 -1.3000 0.7200 0.0000 O 0 0 0 0 0 0 -3.9000 -0.7800 0.0000 C 0 0 0 0 0 0 -4.7700 -0.2800 0.0000 C 0 0 0 0 0 0 -4.7700 0.7200 0.0000 C 0 0 0 0 0 0 -3.9000 1.2200 0.0000 C 0 0 0 0 0 0 -3.0300 0.7200 0.0000 C 0 0 0 0 0 0 -3.9000 2.2200 0.0000 C 0 0 0 0 0 0 -3.9000 -1.7800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 20 2 0 2 3 1 0 3 4 1 0 3 15 2 0 4 5 1 0 4 14 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 16 17 2 0 16 22 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 M END > (7330) ST063329 > (7330) C16H23N3O3 > (7330) 305.377044677734 > (7330) > (7330) 92 > (7330) B > (7330) 8 > (7330) MyriaScreenII > (7330) http://myriascreen.com/ > (7330) c1(NC(C(NCCN2CCOCC2)=O)=O)c(ccc(c1)C)C > (7330) N-(2,5-dimethylphenyl)-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamide > (7330) 6 > (7330) 4 > (7330) 3 > (7330) -3.61795520782471 > (7330) 1.22315204143524 > (7330) 3 > (7330) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.2300 0.6300 0.0000 N 0 0 0 0 0 0 -0.6400 1.5300 0.0000 C 0 0 0 0 0 0 -1.6400 1.6300 0.0000 C 0 0 0 0 0 0 -2.0500 2.5300 0.0000 C 0 0 0 0 0 0 -1.4800 3.3600 0.0000 C 0 0 0 0 0 0 -0.4700 3.2600 0.0000 C 0 0 0 0 0 0 -0.0600 2.3600 0.0000 C 0 0 0 0 0 0 -3.0400 2.6300 0.0000 C 0 0 0 0 0 0 -2.2200 0.8100 0.0000 C 0 0 0 0 0 0 0.7600 0.4300 0.0000 C 0 0 0 0 0 0 0.8600 -0.5600 0.0000 C 0 0 0 0 0 0 -0.0500 -0.9700 0.0000 C 0 0 0 0 0 0 -0.7100 -0.2300 0.0000 C 0 0 0 0 0 0 -1.7100 -0.3400 0.0000 O 0 0 0 0 0 0 1.7300 -1.0500 0.0000 C 0 0 0 0 0 0 1.7400 -2.0600 0.0000 N 0 0 0 0 0 0 0.8700 -2.5700 0.0000 C 0 0 0 0 0 0 0.0000 -2.0600 0.0000 C 0 0 0 0 0 0 -0.8600 -2.5700 0.0000 C 0 0 0 0 0 0 -0.8600 -3.5600 0.0000 C 0 0 0 0 0 0 0.0000 -4.0700 0.0000 C 0 0 0 0 0 0 0.8700 -3.5600 0.0000 C 0 0 0 0 0 0 -1.7300 -4.0700 0.0000 O 0 0 0 0 0 0 -2.5900 -3.5600 0.0000 C 0 0 0 0 0 0 2.5900 -0.5500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 13 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 2 0 15 16 1 0 15 25 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 M END > (7331) ST063330 > (7331) C20H22N2O3 > (7331) 338.406372070313 > (7331) > (7331) 92 > (7331) C > (7331) 8 > (7331) MyriaScreenII > (7331) http://myriascreen.com/ > (7331) N1(c2c(c(ccc2)C)C)CC(C(Nc2ccc(OC)cc2)=O)CC1=O > (7331) [1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-N-(4-methoxyphenyl)carboxamide > (7331) 5 > (7331) 4 > (7331) 1 > (7331) -4.76128530502319 > (7331) 4.12151718139648 > (7331) 3 > (7331) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.4900 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0100 0.0000 C 0 0 0 0 0 0 -0.4400 -0.4900 0.0000 C 0 0 0 0 0 0 0.4400 -1.0100 0.0000 N 0 0 0 0 0 0 1.3100 -0.4900 0.0000 C 0 0 0 0 0 0 2.1800 -0.9800 0.0000 C 0 0 0 0 0 0 3.0500 -0.4900 0.0000 C 0 0 0 0 0 0 3.0500 0.5100 0.0000 C 0 0 0 0 0 0 2.1800 1.0100 0.0000 N 0 0 0 0 0 0 1.3100 0.5100 0.0000 C 0 0 0 0 0 0 -0.4400 0.4900 0.0000 O 0 0 0 0 0 0 -1.3000 -1.9900 0.0000 C 0 0 0 0 0 0 -2.1500 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0400 -1.9900 0.0000 C 0 0 0 0 0 0 -3.0400 -1.0100 0.0000 C 0 0 0 0 0 0 -2.1700 0.4900 0.0000 C 0 0 0 0 0 0 -3.0400 1.0100 0.0000 C 0 0 0 0 0 0 -3.0500 1.9900 0.0000 C 0 0 0 0 0 0 -2.1700 2.5000 0.0000 C 0 0 0 0 0 0 -1.3100 1.9900 0.0000 C 0 0 0 0 0 0 -1.3100 1.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 16 1 0 2 3 1 0 2 12 2 0 3 4 1 0 3 11 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (7332) ST063341 > (7332) C18H14N2O > (7332) 274.322052001953 > (7332) > (7332) 92 > (7332) D > (7332) 8 > (7332) MyriaScreenII > (7332) http://myriascreen.com/ > (7332) c1(c(C(Nc2cccnc2)=O)cccc1)c1ccccc1 > (7332) (2-phenylphenyl)-N-(3-pyridyl)carboxamide > (7332) 3 > (7332) 4 > (7332) 1 > (7332) -4.36708116531372 > (7332) 3.72195339202881 > (7332) 1 > (7332) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.1300 -0.8500 0.0000 C 0 0 0 0 0 0 1.1400 -0.8300 0.0000 C 0 0 0 0 0 0 1.6000 -1.6700 0.0000 C 0 0 0 0 0 0 1.0900 -2.5200 0.0000 C 0 0 0 0 0 0 0.1600 -2.5300 0.0000 C 0 0 0 0 0 0 -0.3600 -1.6600 0.0000 C 0 0 0 0 0 0 1.6600 -0.0100 0.0000 O 0 0 0 0 0 0 2.6500 -0.0400 0.0000 C 0 0 0 0 0 0 3.1800 0.7700 0.0000 C 0 0 0 0 0 0 -0.3800 0.0500 0.0000 C 0 0 0 0 0 0 -1.4100 0.0500 0.0000 N 0 0 0 0 0 0 -1.9400 0.9300 0.0000 C 0 0 0 0 0 0 -1.5500 1.8600 0.0000 N 0 0 0 0 0 0 -2.3300 2.5300 0.0000 N 0 0 0 0 0 0 -3.1800 2.0100 0.0000 C 0 0 0 0 0 0 -2.9500 1.0000 0.0000 S 0 0 0 0 0 0 0.1300 0.9400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 17 2 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (7333) ST063352 > (7333) C11H11N3O2S > (7333) 249.293365478516 > (7333) > (7333) 92 > (7333) E > (7333) 8 > (7333) MyriaScreenII > (7333) http://myriascreen.com/ > (7333) c1(c(cccc1)OCC)C(Nc1nncs1)=O > (7333) (2-ethoxyphenyl)-N-(1,3,4-thiadiazol-2-yl)carboxamide > (7333) 5 > (7333) 4 > (7333) 3 > (7333) -3.45168232917786 > (7333) 1.55074071884155 > (7333) 2 > (7333) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -3.2300 -2.5700 0.0000 C 0 0 0 0 0 0 -2.4600 -1.9400 0.0000 N 0 0 0 0 0 0 -2.8200 -1.0000 0.0000 C 0 0 0 0 0 0 -3.8200 -1.0600 0.0000 N 0 0 0 0 0 0 -4.0700 -2.0300 0.0000 C 0 0 0 0 0 0 -4.9600 -2.4900 0.0000 C 0 0 0 0 0 0 -5.0000 -3.4900 0.0000 C 0 0 0 0 0 0 -4.1600 -4.0300 0.0000 C 0 0 0 0 0 0 -3.2700 -3.5700 0.0000 C 0 0 0 0 0 0 -2.2900 -0.1600 0.0000 C 0 0 0 0 0 0 -1.4900 -2.1800 0.0000 C 0 0 0 0 0 0 -0.5000 -2.1800 0.0000 C 0 0 0 0 0 0 0.0000 -1.3100 0.0000 C 0 0 0 0 0 0 1.0000 -1.3100 0.0000 O 0 0 0 0 0 0 1.5000 -0.4400 0.0000 C 0 0 0 0 0 0 2.5000 -0.4400 0.0000 C 0 0 0 0 0 0 2.9900 0.4300 0.0000 C 0 0 0 0 0 0 2.4900 1.2900 0.0000 C 0 0 0 0 0 0 1.4800 1.2800 0.0000 C 0 0 0 0 0 0 0.9900 0.4100 0.0000 C 0 0 0 0 0 0 2.9800 2.1600 0.0000 N 0 0 0 0 0 0 3.9800 2.1700 0.0000 C 0 0 0 0 0 0 4.4700 3.0400 0.0000 C 0 0 0 0 0 0 4.4900 1.3100 0.0000 O 0 0 0 0 0 0 0.0100 -3.0400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 2 0 2 3 1 0 2 11 1 0 3 4 2 0 3 10 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 1 0 12 13 1 0 12 25 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 22 23 1 0 22 24 2 0 M END > (7334) ST063402 > (7334) C19H21N3O3 > (7334) 339.394165039063 > (7334) > (7334) 92 > (7334) F > (7334) 8 > (7334) MyriaScreenII > (7334) http://myriascreen.com/ > (7334) c12n(c(C)nc1cccc2)CC(COc1ccc(NC(C)=O)cc1)O > (7334) N-{4-[2-hydroxy-3-(2-methylbenzimidazolyl)propoxy]phenyl}acetamide > (7334) 6 > (7334) 4 > (7334) 5 > (7334) -4.45267724990845 > (7334) 3.08936333656311 > (7334) 3 > (7334) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -3.0200 0.0000 0.0000 N 0 0 0 0 0 0 -3.8000 -0.6200 0.0000 C 0 0 0 0 0 0 -3.6500 -1.6200 0.0000 C 0 0 0 0 0 0 -4.4300 -2.2400 0.0000 C 0 0 0 0 0 0 -5.3600 -1.8800 0.0000 C 0 0 0 0 0 0 -5.5200 -0.9000 0.0000 C 0 0 0 0 0 0 -4.7400 -0.2700 0.0000 C 0 0 0 0 0 0 -2.7200 -1.9800 0.0000 C 0 0 0 0 0 0 -2.0700 -0.3000 0.0000 C 0 0 0 0 0 0 -1.4900 0.5000 0.0000 C 0 0 0 0 0 0 -2.0800 1.3100 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -3.8400 1.5900 0.0000 O 0 0 0 0 0 0 -0.4800 0.5000 0.0000 C 0 0 0 0 0 0 0.0200 1.3600 0.0000 N 0 0 0 0 0 0 1.0200 1.3600 0.0000 C 0 0 0 0 0 0 1.5200 0.5000 0.0000 C 0 0 0 0 0 0 2.5200 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.3700 0.0000 C 0 0 0 0 0 0 2.5200 2.2400 0.0000 C 0 0 0 0 0 0 1.5200 2.2300 0.0000 C 0 0 0 0 0 0 4.0200 1.3700 0.0000 O 0 0 0 0 0 0 4.5200 2.2300 0.0000 C 0 0 0 0 0 0 5.5200 2.2300 0.0000 C 0 0 0 0 0 0 0.0200 -0.3800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 12 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 2 0 14 15 1 0 14 25 2 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 23 24 1 0 M END > (7335) ST063422 > (7335) C20H22N2O3 > (7335) 338.406372070313 > (7335) > (7335) 92 > (7335) G > (7335) 8 > (7335) MyriaScreenII > (7335) http://myriascreen.com/ > (7335) N1(c2c(cccc2)C)CC(C(Nc2ccc(OCC)cc2)=O)CC1=O > (7335) N-(4-ethoxyphenyl)[1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]carboxamide > (7335) 5 > (7335) 4 > (7335) 2 > (7335) -4.75109720230103 > (7335) 4.08384943008423 > (7335) 3 > (7335) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8600 -0.9900 0.0000 C 0 0 0 0 0 0 0.0100 -1.4900 0.0000 O 0 0 0 0 0 0 0.8800 -0.9800 0.0000 C 0 0 0 0 0 0 1.7500 -1.4900 0.0000 C 0 0 0 0 0 0 2.6100 -0.9800 0.0000 N 0 0 0 0 0 0 2.6100 0.0100 0.0000 C 0 0 0 0 0 0 3.4700 0.5100 0.0000 C 0 0 0 0 0 0 3.4700 1.5200 0.0000 C 0 0 0 0 0 0 2.6100 2.0200 0.0000 C 0 0 0 0 0 0 1.7600 1.5200 0.0000 C 0 0 0 0 0 0 1.7600 0.5300 0.0000 C 0 0 0 0 0 0 2.6100 3.0100 0.0000 F 0 0 0 0 0 0 1.7500 -2.4900 0.0000 O 0 0 0 0 0 0 -0.8600 0.0100 0.0000 O 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4700 -1.5000 0.0000 C 0 0 0 0 0 0 -3.4700 -2.5100 0.0000 C 0 0 0 0 0 0 -2.6000 -3.0100 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 20 1 0 2 3 1 0 2 15 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 14 2 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (7336) ST063438 > (7336) C14H11FN2O3 > (7336) 274.251434326172 > (7336) > (7336) 92 > (7336) H > (7336) 8 > (7336) MyriaScreenII > (7336) http://myriascreen.com/ > (7336) c1(C(OCC(Nc2ccc(F)cc2)=O)=O)ccccn1 > (7336) [N-(4-fluorophenyl)carbamoyl]methyl pyridine-2-carboxylate > (7336) 5 > (7336) 4 > (7336) 4 > (7336) -3.43861937522888 > (7336) 1.25310599803925 > (7336) 3 > (7336) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 1.3500 -0.6200 0.0000 S 0 0 0 0 0 0 1.9700 0.1700 0.0000 C 0 0 0 0 0 0 1.4000 1.0000 0.0000 N 0 0 0 0 0 0 0.4500 0.7200 0.0000 N 0 0 0 0 0 0 2.9700 0.1400 0.0000 C 0 0 0 0 0 0 3.5000 1.0000 0.0000 O 0 0 0 0 0 0 4.5200 0.9600 0.0000 C 0 0 0 0 0 0 5.0200 1.8200 0.0000 C 0 0 0 0 0 0 -0.4400 -0.7900 0.0000 N 0 0 0 0 0 0 -1.4300 -0.7900 0.0000 C 0 0 0 0 0 0 -1.6700 0.1800 0.0000 C 0 0 0 0 0 0 -2.6100 0.5100 0.0000 C 0 0 0 0 0 0 -3.3400 -0.1700 0.0000 C 0 0 0 0 0 0 -4.2700 0.1500 0.0000 C 0 0 0 0 0 0 -5.0200 -0.5400 0.0000 C 0 0 0 0 0 0 -4.8300 -1.5100 0.0000 C 0 0 0 0 0 0 -3.8500 -1.8200 0.0000 C 0 0 0 0 0 0 -3.1100 -1.1200 0.0000 C 0 0 0 0 0 0 -2.8200 1.4600 0.0000 C 0 0 0 0 0 0 -2.0300 -1.6300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 10 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 21 2 0 12 13 1 0 13 14 1 0 13 20 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (7337) ST063543 > (7337) C15H19N3O2S > (7337) 305.40087890625 > (7337) > (7337) 92 > (7337) A > (7337) 9 > (7337) MyriaScreenII > (7337) http://myriascreen.com/ > (7337) c1(sc(COCC)nn1)NC(CC(c1ccccc1)C)=O > (7337) N-[5-(ethoxymethyl)(1,3,4-thiadiazol-2-yl)]-3-phenylbutanamide > (7337) 5 > (7337) 4 > (7337) 5 > (7337) -4.03559875488281 > (7337) 2.32558679580688 > (7337) 2 > (7337) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.6500 -0.1000 0.0000 C 0 0 0 0 0 0 -0.8000 0.4000 0.0000 O 0 0 0 0 0 0 0.0700 -0.1000 0.0000 C 0 0 0 0 0 0 0.9400 0.4000 0.0000 C 0 0 0 0 0 0 1.8000 -0.1000 0.0000 N 0 0 0 0 0 0 2.6700 0.4000 0.0000 C 0 0 0 0 0 0 2.7900 1.4000 0.0000 C 0 0 0 0 0 0 3.7600 1.6000 0.0000 C 0 0 0 0 0 0 4.2600 0.7300 0.0000 C 0 0 0 0 0 0 3.5900 0.0000 0.0000 C 0 0 0 0 0 0 0.9400 1.4000 0.0000 O 0 0 0 0 0 0 -2.5200 0.4000 0.0000 C 0 0 0 0 0 0 -3.3900 -0.1000 0.0000 C 0 0 0 0 0 0 -3.3900 -1.1000 0.0000 C 0 0 0 0 0 0 -2.5300 -1.6000 0.0000 C 0 0 0 0 0 0 -1.6700 -1.1000 0.0000 C 0 0 0 0 0 0 -4.2600 0.4000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 16 2 0 2 3 1 0 3 4 1 0 4 5 1 0 4 11 2 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 1 0 12 13 2 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 M END > (7338) ST063680 > (7338) C14H19NO2 > (7338) 233.310394287109 > (7338) > (7338) 92 > (7338) B > (7338) 9 > (7338) MyriaScreenII > (7338) http://myriascreen.com/ > (7338) c1(OCC(NC2CCCC2)=O)cc(ccc1)C > (7338) N-cyclopentyl-2-(3-methylphenoxy)acetamide > (7338) 3 > (7338) 4 > (7338) 4 > (7338) -4.07887411117554 > (7338) 3.55541014671326 > (7338) 2 > (7338) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.7400 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.4900 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 N 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7400 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 15 2 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (7339) ST063685 > (7339) C14H15NO > (7339) 213.279235839844 > (7339) HCl > (7339) 92 > (7339) C > (7339) 9 > (7339) MyriaScreenII > (7339) http://myriascreen.com/ > (7339) c1(Oc2ccc(CN)cc2)c(cccc1)C > (7339) [4-(2-methylphenoxy)phenyl]methylamine > (7339) 2 > (7339) 4 > (7339) 1 > (7339) -4.02112674713135 > (7339) 3.63418388366699 > (7339) 1 > (7339) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.6400 0.3900 0.0000 C 0 0 0 0 0 0 0.0600 -0.3300 0.0000 C 0 0 0 0 0 0 1.0200 -0.1300 0.0000 C 0 0 0 0 0 0 1.5200 -1.0000 0.0000 C 0 0 0 0 0 0 0.8500 -1.7200 0.0000 N 0 0 0 0 0 0 -0.0700 -1.3200 0.0000 N 0 0 0 0 0 0 2.5300 -1.1100 0.0000 C 0 0 0 0 0 0 2.9300 -2.0400 0.0000 O 0 0 0 0 0 0 3.1300 -0.3100 0.0000 O 0 0 0 0 0 0 -1.6100 0.1200 0.0000 C 0 0 0 0 0 0 -2.3100 0.8400 0.0000 C 0 0 0 0 0 0 -2.0600 1.8000 0.0000 C 0 0 0 0 0 0 -1.0800 2.0600 0.0000 C 0 0 0 0 0 0 -0.3800 1.3500 0.0000 C 0 0 0 0 0 0 -1.8900 -0.8500 0.0000 O 0 0 0 0 0 0 -2.8500 -1.1000 0.0000 C 0 0 0 0 0 0 -3.1300 -2.0600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 14 2 0 2 3 1 0 2 6 2 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 7 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 16 17 1 0 M END > (7340) ST063721 > (7340) C12H12N2O3 > (7340) 232.238952636719 > (7340) > (7340) 92 > (7340) D > (7340) 9 > (7340) MyriaScreenII > (7340) http://myriascreen.com/ > (7340) c1(c2cc(C(O)=O)[nH]n2)c(cccc1)OCC > (7340) 3-(2-ethoxyphenyl)pyrazole-5-carboxylic acid > (7340) 5 > (7340) 4 > (7340) 5 > (7340) -3.47061467170715 > (7340) 2.63886427879334 > (7340) 3 > (7340) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.2300 1.7400 0.0000 C 0 0 0 0 0 0 -0.6300 1.2400 0.0000 N 0 0 0 0 0 0 -0.6300 0.2400 0.0000 C 0 0 0 0 0 0 -1.4900 -0.2600 0.0000 C 0 0 0 0 0 0 -1.4900 -1.2500 0.0000 C 0 0 0 0 0 0 -2.3500 -1.7500 0.0000 C 0 0 0 0 0 0 -3.2300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.2300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.3600 0.2500 0.0000 C 0 0 0 0 0 0 -2.3500 -2.7500 0.0000 O 0 0 0 0 0 0 -3.2100 -3.2500 0.0000 C 0 0 0 0 0 0 -1.4900 1.7400 0.0000 C 0 0 0 0 0 0 -1.4900 2.7400 0.0000 C 0 0 0 0 0 0 -0.6300 3.2400 0.0000 N 0 0 0 0 0 0 0.2300 2.7400 0.0000 C 0 0 0 0 0 0 1.1100 3.2500 0.0000 O 0 0 0 0 0 0 1.1100 1.2200 0.0000 C 0 0 0 0 0 0 2.0700 1.4900 0.0000 C 0 0 0 0 0 0 2.7800 0.7900 0.0000 O 0 0 0 0 0 0 2.5200 -0.1800 0.0000 C 0 0 0 0 0 0 3.2300 -0.8800 0.0000 C 0 0 0 0 0 0 2.3200 2.4600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 17 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 2 0 8 9 1 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 17 18 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 1 0 M END > (7341) ST063798 > (7341) C16H22N2O4 > (7341) 306.361755371094 > (7341) > (7341) 92 > (7341) E > (7341) 9 > (7341) MyriaScreenII > (7341) http://myriascreen.com/ > (7341) C(C1N(Cc2cc(ccc2)OC)CCNC1=O)C(OCC)=O > (7341) ethyl 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetate > (7341) 6 > (7341) 4 > (7341) 7 > (7341) -3.88917779922485 > (7341) 1.87111854553223 > (7341) 4 > (7341) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8600 1.0000 0.0000 N 0 0 0 0 0 0 0.0000 1.4900 0.0000 C 0 0 0 0 0 0 0.0000 2.4900 0.0000 C 0 0 0 0 0 0 -0.8600 3.0000 0.0000 N 0 0 0 0 0 0 -1.7300 2.4900 0.0000 C 0 0 0 0 0 0 -1.7300 1.4900 0.0000 C 0 0 0 0 0 0 0.8700 2.9900 0.0000 O 0 0 0 0 0 0 0.8600 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 1.4900 0.0000 C 0 0 0 0 0 0 1.7000 2.4900 0.0000 O 0 0 0 0 0 0 2.5900 1.0100 0.0000 O 0 0 0 0 0 0 2.6100 0.0100 0.0000 C 0 0 0 0 0 0 3.4700 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8600 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.4900 0.0000 C 0 0 0 0 0 0 -2.5900 -2.0000 0.0000 C 0 0 0 0 0 0 -2.5900 -3.0000 0.0000 F 0 0 0 0 0 0 -3.4700 -1.4900 0.0000 C 0 0 0 0 0 0 -3.4700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 14 1 0 2 3 1 0 2 8 1 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 15 16 1 0 15 21 2 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 M END > (7342) ST063800 > (7342) C15H19FN2O3 > (7342) 294.325958251953 > (7342) > (7342) 92 > (7342) F > (7342) 9 > (7342) MyriaScreenII > (7342) http://myriascreen.com/ > (7342) C1(C(N(Cc2cc(F)ccc2)CCN1)CC(=O)OCC)=O > (7342) ethyl 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetate > (7342) 5 > (7342) 4 > (7342) 6 > (7342) -3.81529378890991 > (7342) 1.96809113025665 > (7342) 3 > (7342) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 0.4200 1.7300 0.0000 C 0 0 0 0 0 0 0.4200 2.7400 0.0000 C 0 0 0 0 0 0 -0.4400 3.2400 0.0000 N 0 0 0 0 0 0 -1.3100 2.7400 0.0000 C 0 0 0 0 0 0 -1.3100 1.7300 0.0000 C 0 0 0 0 0 0 -0.4400 1.2400 0.0000 N 0 0 0 0 0 0 -0.4400 0.2400 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2600 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2600 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7600 0.0000 C 0 0 0 0 0 0 -3.0400 -1.2600 0.0000 C 0 0 0 0 0 0 -3.0400 -0.2600 0.0000 O 0 0 0 0 0 0 -3.9000 0.2300 0.0000 C 0 0 0 0 0 0 -3.9000 -1.7600 0.0000 C 0 0 0 0 0 0 -3.9000 -2.7600 0.0000 C 0 0 0 0 0 0 -3.0300 -3.2600 0.0000 C 0 0 0 0 0 0 -2.1700 -2.7600 0.0000 C 0 0 0 0 0 0 1.2800 3.2600 0.0000 O 0 0 0 0 0 0 1.2800 1.2200 0.0000 C 0 0 0 0 0 0 2.1600 1.7100 0.0000 C 0 0 0 0 0 0 3.0200 1.2100 0.0000 O 0 0 0 0 0 0 2.1800 2.7200 0.0000 O 0 0 0 0 0 0 3.0300 3.2300 0.0000 C 0 0 0 0 0 0 3.9000 2.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 1 0 2 3 1 0 2 18 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 17 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 M END > (7343) ST063801 > (7343) C18H24N2O4 > (7343) 332.399627685547 > (7343) > (7343) 92 > (7343) G > (7343) 9 > (7343) MyriaScreenII > (7343) http://myriascreen.com/ > (7343) C1(C(CC(=O)OCC)N(C\C=C\c2c(OC)cccc2)CCN1)=O > (7343) ethyl 2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl}acetate > (7343) 6 > (7343) 4 > (7343) 8 > (7343) -4.30938625335693 > (7343) 2.76929712295532 > (7343) 4 > (7343) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 0.4400 1.0000 0.0000 N 0 0 0 0 0 0 1.3100 1.4900 0.0000 C 0 0 0 0 0 0 1.3100 2.4900 0.0000 C 0 0 0 0 0 0 0.4400 2.9900 0.0000 N 0 0 0 0 0 0 -0.4200 2.4900 0.0000 C 0 0 0 0 0 0 -0.4200 1.4900 0.0000 C 0 0 0 0 0 0 2.1800 3.0100 0.0000 O 0 0 0 0 0 0 2.1700 0.9900 0.0000 C 0 0 0 0 0 0 2.1700 -0.0100 0.0000 C 0 0 0 0 0 0 1.3100 -0.5000 0.0000 O 0 0 0 0 0 0 3.0300 -0.5100 0.0000 O 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 3.9000 -2.0000 0.0000 C 0 0 0 0 0 0 0.4400 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4200 -1.5000 0.0000 C 0 0 0 0 0 0 -1.2900 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -1.5000 0.0000 C 0 0 0 0 0 0 -2.1500 -0.5000 0.0000 C 0 0 0 0 0 0 -1.2900 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 O 0 0 0 0 0 0 -3.9000 -1.4900 0.0000 C 0 0 0 0 0 0 -1.2800 -3.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 14 1 0 2 3 1 0 2 8 1 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 17 23 1 0 18 19 2 0 18 21 1 0 19 20 1 0 21 22 1 0 M END > (7344) ST063805 > (7344) C17H24N2O4 > (7344) 320.388641357422 > (7344) > (7344) 92 > (7344) H > (7344) 9 > (7344) MyriaScreenII > (7344) http://myriascreen.com/ > (7344) C1(C(N(Cc2cc(C)c(cc2)OC)CCN1)CC(=O)OCC)=O > (7344) ethyl 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetate > (7344) 6 > (7344) 4 > (7344) 7 > (7344) -4.08167886734009 > (7344) 2.23685717582703 > (7344) 4 > (7344) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.7400 -1.1600 0.0000 C 0 0 0 0 0 0 -1.2000 -0.3700 0.0000 C 0 0 0 0 0 0 -0.7400 0.4100 0.0000 C 0 0 0 0 0 0 -1.2100 1.2000 0.0000 N 0 0 0 0 0 0 -2.1200 1.1600 0.0000 C 0 0 0 0 0 0 -2.6000 1.9400 0.0000 C 0 0 0 0 0 0 -3.5000 1.9100 0.0000 C 0 0 0 0 0 0 0.1600 0.4300 0.0000 O 0 0 0 0 0 0 -2.1000 -0.3800 0.0000 C 0 0 0 0 0 0 -2.5500 -1.1700 0.0000 C 0 0 0 0 0 0 -2.0900 -1.9400 0.0000 C 0 0 0 0 0 0 -1.1900 -1.9400 0.0000 C 0 0 0 0 0 0 2.1300 -1.1600 0.0000 N 0 0 0 0 0 0 2.5900 -0.3700 0.0000 C 0 0 0 0 0 0 2.1200 0.4200 0.0000 C 0 0 0 0 0 0 2.5000 1.2300 0.0000 C 0 0 0 0 0 0 1.8400 1.8500 0.0000 C 0 0 0 0 0 0 1.0600 1.4100 0.0000 C 0 0 0 0 0 0 1.2300 0.5100 0.0000 S 0 0 0 0 0 0 3.5000 -0.3700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 1 0 2 9 2 0 3 4 1 0 3 8 2 0 4 5 1 0 5 6 1 0 6 7 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 1 0 14 15 1 0 14 20 2 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (7345) ST063808 > (7345) C15H14N2O2S > (7345) 286.354431152344 > (7345) > (7345) 92 > (7345) A > (7345) 10 > (7345) MyriaScreenII > (7345) http://myriascreen.com/ > (7345) c1(c(C(NCC=C)=O)cccc1)NC(c1cccs1)=O > (7345) N-prop-2-enyl[2-(2-thienylcarbonylamino)phenyl]carboxamide > (7345) 4 > (7345) 4 > (7345) 4 > (7345) -4.05592107772827 > (7345) 3.05239319801331 > (7345) 2 > (7345) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 0.7300 1.6000 0.0000 C 0 0 0 0 0 0 -0.1400 1.1100 0.0000 N 0 0 0 0 0 0 -0.1400 0.1000 0.0000 C 0 0 0 0 0 0 -0.9300 -0.5200 0.0000 C 0 0 0 0 0 0 -0.7800 -1.5100 0.0000 C 0 0 0 0 0 0 -1.5500 -2.1200 0.0000 C 0 0 0 0 0 0 -2.4800 -1.7600 0.0000 C 0 0 0 0 0 0 -2.6300 -0.7700 0.0000 C 0 0 0 0 0 0 -1.8500 -0.1500 0.0000 C 0 0 0 0 0 0 -3.2700 -2.3800 0.0000 O 0 0 0 0 0 0 -4.1900 -2.0200 0.0000 C 0 0 0 0 0 0 -1.4000 -3.1200 0.0000 C 0 0 0 0 0 0 0.1600 -1.8700 0.0000 C 0 0 0 0 0 0 -1.0100 1.6000 0.0000 C 0 0 0 0 0 0 -1.0100 2.6100 0.0000 C 0 0 0 0 0 0 -0.1400 3.1100 0.0000 N 0 0 0 0 0 0 0.7300 2.6100 0.0000 C 0 0 0 0 0 0 1.6000 3.1200 0.0000 O 0 0 0 0 0 0 1.6000 1.1100 0.0000 C 0 0 0 0 0 0 2.4500 1.6200 0.0000 C 0 0 0 0 0 0 3.3300 1.1200 0.0000 O 0 0 0 0 0 0 3.3300 0.1200 0.0000 C 0 0 0 0 0 0 4.1900 -0.3800 0.0000 C 0 0 0 0 0 0 2.4500 2.6100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 19 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 5 13 1 0 6 7 1 0 6 12 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 19 20 1 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 1 0 M END > (7346) ST063811 > (7346) C18H26N2O4 > (7346) 334.41552734375 > (7346) > (7346) 92 > (7346) B > (7346) 10 > (7346) MyriaScreenII > (7346) http://myriascreen.com/ > (7346) C(C1N(Cc2c(c(c(OC)cc2)C)C)CCNC1=O)C(OCC)=O > (7346) ethyl 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetate > (7346) 6 > (7346) 4 > (7346) 7 > (7346) -4.36275815963745 > (7346) 2.90879416465759 > (7346) 4 > (7346) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.5600 -1.1200 0.0000 C 0 0 0 0 0 0 -0.0700 -1.9500 0.0000 C 0 0 0 0 0 0 1.8100 -1.9500 0.0000 N 0 0 0 0 0 0 2.2800 -1.1300 0.0000 C 0 0 0 0 0 0 1.8100 -0.3000 0.0000 C 0 0 0 0 0 0 2.2800 0.5300 0.0000 C 0 0 0 0 0 0 3.2400 -1.1300 0.0000 O 0 0 0 0 0 0 -0.5500 -2.7900 0.0000 C 0 0 0 0 0 0 -1.5000 -2.8200 0.0000 C 0 0 0 0 0 0 -1.9900 -1.9700 0.0000 C 0 0 0 0 0 0 -1.5200 -1.1300 0.0000 C 0 0 0 0 0 0 -0.1000 -0.2800 0.0000 C 0 0 0 0 0 0 -0.6000 0.5400 0.0000 N 0 0 0 0 0 0 -1.5300 0.5200 0.0000 C 0 0 0 0 0 0 -2.0200 1.3600 0.0000 C 0 0 0 0 0 0 -2.9700 1.3500 0.0000 C 0 0 0 0 0 0 -3.2400 2.2600 0.0000 C 0 0 0 0 0 0 -2.4800 2.8200 0.0000 C 0 0 0 0 0 0 -1.7000 2.2500 0.0000 O 0 0 0 0 0 0 0.8500 -0.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 2 8 2 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 1 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 12 20 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 19 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (7347) ST063957 > (7347) C15H20N2O3 > (7347) 276.335479736328 > (7347) > (7347) 92 > (7347) C > (7347) 10 > (7347) MyriaScreenII > (7347) http://myriascreen.com/ > (7347) c1(c(NC(CC)=O)cccc1)C(NCC1CCCO1)=O > (7347) N-{2-[N-(oxolan-2-ylmethyl)carbamoyl]phenyl}propanamide > (7347) 5 > (7347) 4 > (7347) 4 > (7347) -3.71169447898865 > (7347) 2.00351977348328 > (7347) 3 > (7347) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 1.0700 0.3900 0.0000 C 0 0 0 0 0 0 1.6700 -0.4100 0.0000 C 0 0 0 0 0 0 2.6000 -0.1000 0.0000 C 0 0 0 0 0 0 2.6000 0.8700 0.0000 C 0 0 0 0 0 0 1.6700 1.1900 0.0000 S 0 0 0 0 0 0 3.4500 1.4300 0.0000 C 0 0 0 0 0 0 3.4300 -0.6800 0.0000 C 0 0 0 0 0 0 1.3600 -1.3800 0.0000 C 0 0 0 0 0 0 2.0300 -2.1300 0.0000 N 0 0 0 0 0 0 0.3700 -1.6000 0.0000 O 0 0 0 0 0 0 0.0700 0.3900 0.0000 N 0 0 0 0 0 0 -0.4300 1.2700 0.0000 C 0 0 0 0 0 0 -1.4500 1.2500 0.0000 C 0 0 0 0 0 0 -1.9500 0.3900 0.0000 C 0 0 0 0 0 0 -2.9300 0.3800 0.0000 C 0 0 0 0 0 0 -3.4400 1.2600 0.0000 C 0 0 0 0 0 0 -2.9400 2.1200 0.0000 C 0 0 0 0 0 0 -1.9300 2.1200 0.0000 C 0 0 0 0 0 0 -3.4500 -0.4800 0.0000 Cl 0 0 0 0 0 0 0.0600 2.1300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 6 1 0 8 9 1 0 8 10 2 0 11 12 1 0 12 13 1 0 12 20 2 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 M END > (7348) ST063958 > (7348) C14H13ClN2O2S > (7348) 308.788208007813 > (7348) > (7348) 92 > (7348) D > (7348) 10 > (7348) MyriaScreenII > (7348) http://myriascreen.com/ > (7348) c1(c(c(C)c(s1)C)C(N)=O)NC(c1cc(ccc1)Cl)=O > (7348) 2-[(3-chlorophenyl)carbonylamino]-4,5-dimethylthiophene-3-carboxamide > (7348) 4 > (7348) 4 > (7348) 2 > (7348) -3.97437596321106 > (7348) 3.02412891387939 > (7348) 2 > (7348) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 3.7700 -1.7200 0.0000 C 0 0 0 0 0 0 2.7600 -1.7200 0.0000 N 0 0 0 0 0 0 2.2500 -0.8700 0.0000 C 0 0 0 0 0 0 1.2600 -0.8600 0.0000 C 0 0 0 0 0 0 0.7400 -0.0100 0.0000 C 0 0 0 0 0 0 -0.2700 0.0000 0.0000 C 0 0 0 0 0 0 -0.7700 0.8300 0.0000 O 0 0 0 0 0 0 -1.7600 0.8200 0.0000 C 0 0 0 0 0 0 -2.2700 1.6800 0.0000 C 0 0 0 0 0 0 -3.2900 1.6700 0.0000 C 0 0 0 0 0 0 -3.7700 0.8200 0.0000 C 0 0 0 0 0 0 -4.7700 0.7900 0.0000 C 0 0 0 0 0 0 -5.3100 1.6300 0.0000 C 0 0 0 0 0 0 -4.8400 2.5200 0.0000 C 0 0 0 0 0 0 -3.8300 2.5400 0.0000 C 0 0 0 0 0 0 -0.7700 -0.8800 0.0000 O 0 0 0 0 0 0 2.7500 0.0000 0.0000 O 0 0 0 0 0 0 4.3400 -2.5400 0.0000 N 0 0 0 0 0 0 5.2900 -2.2300 0.0000 C 0 0 0 0 0 0 5.3100 -1.2400 0.0000 C 0 0 0 0 0 0 4.3500 -0.9100 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 21 1 0 2 3 1 0 3 4 1 0 3 17 2 0 4 5 1 0 5 6 1 0 6 7 1 0 6 16 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (7349) ST063960 > (7349) C15H16N2O3S > (7349) 304.369720458984 > (7349) > (7349) 92 > (7349) E > (7349) 10 > (7349) MyriaScreenII > (7349) http://myriascreen.com/ > (7349) c1(NC(CCC(OCCc2ccccc2)=O)=O)nccs1 > (7349) 2-phenylethyl 3-(N-(1,3-thiazol-2-yl)carbamoyl)propanoate > (7349) 5 > (7349) 4 > (7349) 6 > (7349) -4.03123998641968 > (7349) 2.46778535842896 > (7349) 3 > (7349) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.1700 0.5100 0.0000 C 0 0 0 0 0 0 0.5400 -0.2100 0.0000 C 0 0 0 0 0 0 1.5000 -0.0100 0.0000 C 0 0 0 0 0 0 2.0000 -0.8800 0.0000 C 0 0 0 0 0 0 1.3300 -1.5900 0.0000 N 0 0 0 0 0 0 0.4200 -1.1900 0.0000 N 0 0 0 0 0 0 3.0100 -0.9900 0.0000 C 0 0 0 0 0 0 3.4100 -1.9200 0.0000 O 0 0 0 0 0 0 3.6100 -0.1900 0.0000 O 0 0 0 0 0 0 -1.1200 0.2400 0.0000 C 0 0 0 0 0 0 -1.8300 0.9600 0.0000 C 0 0 0 0 0 0 -1.5600 1.9200 0.0000 C 0 0 0 0 0 0 -0.6000 2.1900 0.0000 C 0 0 0 0 0 0 0.1000 1.4700 0.0000 C 0 0 0 0 0 0 -1.4000 -0.7200 0.0000 O 0 0 0 0 0 0 -2.3700 -0.9700 0.0000 C 0 0 0 0 0 0 -2.6400 -1.9400 0.0000 C 0 0 0 0 0 0 -3.6100 -2.1900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 14 2 0 2 3 1 0 2 6 2 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 7 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (7350) ST064005 > (7350) C13H14N2O3 > (7350) 246.265838623047 > (7350) > (7350) 92 > (7350) F > (7350) 10 > (7350) MyriaScreenII > (7350) http://myriascreen.com/ > (7350) c1(c2cc(C(O)=O)[nH]n2)c(cccc1)OCCC > (7350) 3-(2-propoxyphenyl)pyrazole-5-carboxylic acid > (7350) 5 > (7350) 4 > (7350) 6 > (7350) -3.70152640342712 > (7350) 3.13585090637207 > (7350) 3 > (7350) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.2200 -0.3500 0.0000 C 0 0 0 0 0 0 -1.4600 -1.3200 0.0000 O 0 0 0 0 0 0 -2.4400 -1.4300 0.0000 C 0 0 0 0 0 0 -2.8400 -0.5200 0.0000 C 0 0 0 0 0 0 -2.0900 0.1700 0.0000 C 0 0 0 0 0 0 -2.9300 -2.3000 0.0000 C 0 0 0 0 0 0 -3.9400 -2.3000 0.0000 O 0 0 0 0 0 0 -2.4200 -3.1600 0.0000 O 0 0 0 0 0 0 -0.3600 0.1500 0.0000 C 0 0 0 0 0 0 -0.3800 1.1500 0.0000 O 0 0 0 0 0 0 0.4800 1.6600 0.0000 C 0 0 0 0 0 0 1.3500 1.1700 0.0000 C 0 0 0 0 0 0 2.2000 1.6400 0.0000 C 0 0 0 0 0 0 2.2000 2.6600 0.0000 C 0 0 0 0 0 0 1.3500 3.1600 0.0000 C 0 0 0 0 0 0 0.4800 2.6700 0.0000 C 0 0 0 0 0 0 3.0800 3.1400 0.0000 O 0 0 0 0 0 0 3.9400 2.6400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 6 8 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 M END > (7351) ST064078 > (7351) C13H12O5 > (7351) 248.235275268555 > (7351) > (7351) 92 > (7351) G > (7351) 10 > (7351) MyriaScreenII > (7351) http://myriascreen.com/ > (7351) c1(oc(C(O)=O)cc1)COc1ccc(OC)cc1 > (7351) 5-[(4-methoxyphenoxy)methyl]furan-2-carboxylic acid > (7351) 5 > (7351) 4 > (7351) 4 > (7351) -3.71746230125427 > (7351) 2.91970157623291 > (7351) 5 > (7351) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.2400 -1.6700 0.0000 N 0 0 0 0 0 0 -0.2500 -1.5700 0.0000 C 0 0 0 0 0 0 0.1700 -0.6600 0.0000 C 0 0 0 0 0 0 1.1600 -0.5600 0.0000 N 0 0 0 0 0 0 1.5800 0.3400 0.0000 C 0 0 0 0 0 0 1.0000 1.1600 0.0000 C 0 0 0 0 0 0 1.4200 2.0800 0.0000 C 0 0 0 0 0 0 2.4100 2.1700 0.0000 C 0 0 0 0 0 0 2.9900 1.3500 0.0000 C 0 0 0 0 0 0 2.5700 0.4400 0.0000 C 0 0 0 0 0 0 2.8300 3.0800 0.0000 C 0 0 0 0 0 0 3.8300 3.1700 0.0000 C 0 0 0 0 0 0 -0.4200 0.1500 0.0000 O 0 0 0 0 0 0 -2.1000 -1.1700 0.0000 C 0 0 0 0 0 0 -2.9600 -1.6700 0.0000 C 0 0 0 0 0 0 -2.9600 -2.6700 0.0000 C 0 0 0 0 0 0 -2.1000 -3.1700 0.0000 N 0 0 0 0 0 0 -1.2400 -2.6700 0.0000 C 0 0 0 0 0 0 -0.3700 -3.1700 0.0000 O 0 0 0 0 0 0 -3.8300 -3.1700 0.0000 C 0 0 0 0 0 0 -2.1000 -0.1700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 18 1 0 2 3 1 0 3 4 1 0 3 13 2 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 11 12 1 0 14 15 2 0 14 21 1 0 15 16 1 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 2 0 M END > (7352) ST064320 > (7352) C16H19N3O2 > (7352) 285.345886230469 > (7352) > (7352) 92 > (7352) H > (7352) 10 > (7352) MyriaScreenII > (7352) http://myriascreen.com/ > (7352) n1(CC(Nc2ccc(CC)cc2)=O)c(cc(C)nc1=O)C > (7352) 2-(4,6-dimethyl-2-oxohydropyrimidinyl)-N-(4-ethylphenyl)acetamide > (7352) 5 > (7352) 4 > (7352) 2 > (7352) -4.23681688308716 > (7352) 3.20135426521301 > (7352) 2 > (7352) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.7400 -1.7400 0.0000 C 0 0 0 0 0 0 -3.2400 -0.8800 0.0000 N 0 0 0 0 0 0 -4.2400 -0.8800 0.0000 C 0 0 0 0 0 0 -4.7400 -1.7400 0.0000 C 0 0 0 0 0 0 -4.2400 -2.6000 0.0000 C 0 0 0 0 0 0 -3.2400 -2.6000 0.0000 N 0 0 0 0 0 0 -4.7500 -3.4700 0.0000 C 0 0 0 0 0 0 -4.7500 0.0000 0.0000 C 0 0 0 0 0 0 -2.7300 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.0100 0.0000 C 0 0 0 0 0 0 -1.2300 0.8600 0.0000 N 0 0 0 0 0 0 -0.2300 0.8600 0.0000 C 0 0 0 0 0 0 0.2700 -0.0100 0.0000 C 0 0 0 0 0 0 1.2700 -0.0100 0.0000 C 0 0 0 0 0 0 1.7700 0.8600 0.0000 C 0 0 0 0 0 0 2.7600 0.8700 0.0000 O 0 0 0 0 0 0 3.2600 1.7300 0.0000 C 0 0 0 0 0 0 4.2500 1.7400 0.0000 C 0 0 0 0 0 0 4.7500 2.6000 0.0000 C 0 0 0 0 0 0 4.2500 3.4700 0.0000 C 0 0 0 0 0 0 3.2500 3.4600 0.0000 C 0 0 0 0 0 0 2.7500 2.5900 0.0000 C 0 0 0 0 0 0 1.2700 1.7200 0.0000 C 0 0 0 0 0 0 0.2700 1.7200 0.0000 C 0 0 0 0 0 0 -1.2300 -0.8700 0.0000 O 0 0 0 0 0 0 -1.7500 -1.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 26 2 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 9 10 1 0 10 11 1 0 10 25 2 0 11 12 1 0 12 13 2 0 12 24 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 23 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 2 0 M END > (7353) ST064329 > (7353) C20H19N3O3 > (7353) 349.389282226563 > (7353) > (7353) 92 > (7353) A > (7353) 11 > (7353) MyriaScreenII > (7353) http://myriascreen.com/ > (7353) c1(n(c(C)cc(n1)C)CC(Nc1ccc(Oc2ccccc2)cc1)=O)=O > (7353) 2-(4,6-dimethyl-2-oxohydropyrimidinyl)-N-(4-phenoxyphenyl)acetamide > (7353) 6 > (7353) 4 > (7353) 2 > (7353) -4.74066066741943 > (7353) 3.90086030960083 > (7353) 3 > (7353) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.9300 1.3600 0.0000 N 0 0 0 0 0 0 -1.4200 0.4900 0.0000 C 0 0 0 0 0 0 -2.4300 0.4900 0.0000 C 0 0 0 0 0 0 -2.9300 -0.3700 0.0000 C 0 0 0 0 0 0 -2.4300 -1.2400 0.0000 C 0 0 0 0 0 0 -1.4200 -1.2400 0.0000 C 0 0 0 0 0 0 -0.9300 -0.3700 0.0000 C 0 0 0 0 0 0 -2.9300 -2.1100 0.0000 O 0 0 0 0 0 0 -2.4300 -2.9700 0.0000 C 0 0 0 0 0 0 -2.9300 -3.8400 0.0000 C 0 0 0 0 0 0 0.0700 1.4700 0.0000 C 0 0 0 0 0 0 0.2800 2.4400 0.0000 C 0 0 0 0 0 0 -0.5900 2.9400 0.0000 C 0 0 0 0 0 0 -1.3400 2.2800 0.0000 C 0 0 0 0 0 0 -2.3100 2.4800 0.0000 O 0 0 0 0 0 0 1.1900 2.8500 0.0000 C 0 0 0 0 0 0 2.0600 2.3500 0.0000 N 0 0 0 0 0 0 2.0600 1.3500 0.0000 C 0 0 0 0 0 0 1.1900 0.8500 0.0000 C 0 0 0 0 0 0 1.1900 -0.1500 0.0000 C 0 0 0 0 0 0 2.0600 -0.6500 0.0000 C 0 0 0 0 0 0 2.9300 -0.1500 0.0000 C 0 0 0 0 0 0 2.9300 0.8500 0.0000 C 0 0 0 0 0 0 2.0600 -1.6600 0.0000 C 0 0 0 0 0 0 1.2900 3.8400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 2 0 16 17 1 0 16 25 2 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (7354) ST064340 > (7354) C20H22N2O3 > (7354) 338.406372070313 > (7354) > (7354) 92 > (7354) B > (7354) 11 > (7354) MyriaScreenII > (7354) http://myriascreen.com/ > (7354) N1(c2ccc(OCC)cc2)CC(C(Nc2ccc(C)cc2)=O)CC1=O > (7354) [1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-N-(4-methylphenyl)carboxamide > (7354) 5 > (7354) 4 > (7354) 2 > (7354) -4.73635005950928 > (7354) 4.03295803070068 > (7354) 3 > (7354) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.3500 -0.8300 0.0000 C 0 0 0 0 0 0 0.8700 -1.6900 0.0000 C 0 0 0 0 0 0 0.4000 -2.5700 0.0000 C 0 0 0 0 0 0 -0.6000 -2.5800 0.0000 C 0 0 0 0 0 0 -1.0800 -3.4600 0.0000 C 0 0 0 0 0 0 -0.5500 -4.3200 0.0000 N 0 0 0 0 0 0 0.4400 -4.2900 0.0000 C 0 0 0 0 0 0 0.9200 -3.4100 0.0000 C 0 0 0 0 0 0 1.8700 -1.6600 0.0000 O 0 0 0 0 0 0 0.8300 0.0600 0.0000 C 0 0 0 0 0 0 0.3100 0.9000 0.0000 C 0 0 0 0 0 0 -0.6800 0.8700 0.0000 C 0 0 0 0 0 0 -1.1700 0.0000 0.0000 C 0 0 0 0 0 0 -0.6500 -0.8500 0.0000 C 0 0 0 0 0 0 -1.2000 1.7300 0.0000 N 0 0 0 0 0 0 -2.2000 1.7100 0.0000 C 0 0 0 0 0 0 -2.6800 0.8300 0.0000 C 0 0 0 0 0 0 -2.2600 -0.0700 0.0000 C 0 0 0 0 0 0 -2.9900 -0.7600 0.0000 C 0 0 0 0 0 0 -3.8700 -0.2800 0.0000 C 0 0 0 0 0 0 -3.6800 0.7100 0.0000 S 0 0 0 0 0 0 -2.7200 2.5600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 14 2 0 2 3 1 0 2 9 2 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 22 2 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (7355) ST064555 > (7355) C17H12N2O2S > (7355) 308.360565185547 > (7355) > (7355) 92 > (7355) C > (7355) 11 > (7355) MyriaScreenII > (7355) http://myriascreen.com/ > (7355) c1(C(c2ccncc2)=O)ccc(NC(c2cccs2)=O)cc1 > (7355) N-[4-(4-pyridylcarbonyl)phenyl]-2-thienylcarboxamide > (7355) 4 > (7355) 4 > (7355) 1 > (7355) -4.01463031768799 > (7355) 2.27182054519653 > (7355) 2 > (7355) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 2.1600 1.2500 0.0000 C 0 0 0 0 0 0 3.0400 0.7600 0.0000 C 0 0 0 0 0 0 3.9000 1.2700 0.0000 N 0 0 0 0 0 0 3.8900 2.2700 0.0000 C 0 0 0 0 0 0 3.0000 2.7600 0.0000 C 0 0 0 0 0 0 2.1500 2.2500 0.0000 N 0 0 0 0 0 0 2.9900 3.7600 0.0000 C 0 0 0 0 0 0 4.7400 2.7900 0.0000 C 0 0 0 0 0 0 3.0500 -0.2400 0.0000 C 0 0 0 0 0 0 2.1900 -0.7500 0.0000 C 0 0 0 0 0 0 1.3200 -0.2500 0.0000 C 0 0 0 0 0 0 1.3100 0.7400 0.0000 C 0 0 0 0 0 0 0.4600 -0.7500 0.0000 N 0 0 0 0 0 0 -0.4100 -0.2600 0.0000 C 0 0 0 0 0 0 -1.2800 -0.7600 0.0000 C 0 0 0 0 0 0 -1.2700 -1.7700 0.0000 C 0 0 0 0 0 0 -2.1400 -2.2700 0.0000 C 0 0 0 0 0 0 -3.0100 -1.7700 0.0000 C 0 0 0 0 0 0 -3.0100 -0.7600 0.0000 C 0 0 0 0 0 0 -2.1500 -0.2600 0.0000 C 0 0 0 0 0 0 -3.8800 -0.2700 0.0000 O 0 0 0 0 0 0 -4.7400 -0.7600 0.0000 C 0 0 0 0 0 0 -2.1500 -3.2600 0.0000 O 0 0 0 0 0 0 -1.2800 -3.7600 0.0000 C 0 0 0 0 0 0 -0.4200 0.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 12 2 0 2 3 1 0 2 9 2 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 14 25 2 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 17 23 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 1 0 23 24 1 0 M END > (7356) ST064560 > (7356) C19H19N3O3 > (7356) 337.378265380859 > (7356) > (7356) 92 > (7356) D > (7356) 11 > (7356) MyriaScreenII > (7356) http://myriascreen.com/ > (7356) c12c(nc(C)c(n2)C)ccc(c1)NC(c1cc(cc(c1)OC)OC)=O > (7356) (3,5-dimethoxyphenyl)-N-(2,3-dimethylquinoxalin-6-yl)carboxamide > (7356) 6 > (7356) 4 > (7356) 2 > (7356) -4.32388830184937 > (7356) 2.67022252082825 > (7356) 3 > (7356) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.4800 0.7800 0.0000 N 0 0 0 0 0 0 0.7100 1.7600 0.0000 N 0 0 0 0 0 0 1.6900 1.8400 0.0000 C 0 0 0 0 0 0 2.0800 0.9300 0.0000 C 0 0 0 0 0 0 1.3300 0.2700 0.0000 C 0 0 0 0 0 0 1.4300 -0.7400 0.0000 C 0 0 0 0 0 0 2.1900 2.7100 0.0000 C 0 0 0 0 0 0 -0.4000 0.2900 0.0000 C 0 0 0 0 0 0 -0.4100 -0.7000 0.0000 C 0 0 0 0 0 0 -1.2900 -1.1900 0.0000 C 0 0 0 0 0 0 -1.3100 -2.2000 0.0000 C 0 0 0 0 0 0 -2.1900 -2.6800 0.0000 O 0 0 0 0 0 0 -0.4600 -2.7100 0.0000 O 0 0 0 0 0 0 -2.1500 -0.6800 0.0000 C 0 0 0 0 0 0 -2.1300 0.3200 0.0000 C 0 0 0 0 0 0 -1.2500 0.8100 0.0000 C 0 0 0 0 0 0 -1.2300 1.8100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 8 9 2 0 8 16 1 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 2 0 11 13 1 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (7357) ST064602 > (7357) C13H14N2O2 > (7357) 230.26643371582 > (7357) > (7357) 92 > (7357) E > (7357) 11 > (7357) MyriaScreenII > (7357) http://myriascreen.com/ > (7357) n1(nc(C)cc1C)c1cc(C(=O)O)ccc1C > (7357) 3-(3,5-dimethylpyrazolyl)-4-methylbenzoic acid > (7357) 4 > (7357) 4 > (7357) 2 > (7357) -4.15852928161621 > (7357) 4.19181489944458 > (7357) 2 > (7357) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 2.3500 0.4000 0.0000 C 0 0 0 0 0 0 2.9400 -0.4100 0.0000 C 0 0 0 0 0 0 3.8800 -0.0900 0.0000 C 0 0 0 0 0 0 3.8800 0.8600 0.0000 C 0 0 0 0 0 0 2.9500 1.1900 0.0000 S 0 0 0 0 0 0 4.7300 1.4300 0.0000 C 0 0 0 0 0 0 4.7100 -0.6800 0.0000 C 0 0 0 0 0 0 2.6400 -1.3800 0.0000 C 0 0 0 0 0 0 3.3100 -2.1200 0.0000 N 0 0 0 0 0 0 1.6500 -1.6000 0.0000 O 0 0 0 0 0 0 1.3400 0.4000 0.0000 N 0 0 0 0 0 0 0.8200 1.2300 0.0000 C 0 0 0 0 0 0 -0.1900 1.2100 0.0000 C 0 0 0 0 0 0 -0.7100 0.3500 0.0000 C 0 0 0 0 0 0 -1.7000 0.3400 0.0000 C 0 0 0 0 0 0 -2.1900 1.2000 0.0000 C 0 0 0 0 0 0 -1.7200 2.0700 0.0000 C 0 0 0 0 0 0 -0.7100 2.0600 0.0000 C 0 0 0 0 0 0 -3.2200 1.1900 0.0000 O 0 0 0 0 0 0 -3.7200 0.3200 0.0000 C 0 0 0 0 0 0 -3.2200 -0.5300 0.0000 C 0 0 0 0 0 0 -4.7300 0.3200 0.0000 C 0 0 0 0 0 0 1.2900 2.1200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 6 1 0 8 9 1 0 8 10 2 0 11 12 1 0 12 13 1 0 12 23 2 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 19 20 1 0 20 21 1 0 20 22 1 0 M END > (7358) ST064656 > (7358) C17H20N2O3S > (7358) 332.423492431641 > (7358) > (7358) 92 > (7358) F > (7358) 11 > (7358) MyriaScreenII > (7358) http://myriascreen.com/ > (7358) c1(c(c(C)c(s1)C)C(N)=O)NC(c1ccc(OC(C)C)cc1)=O > (7358) 4,5-dimethyl-2-{[4-(methylethoxy)phenyl]carbonylamino}thiophene-3-carboxamide > (7358) 5 > (7358) 4 > (7358) 2 > (7358) -4.2917857170105 > (7358) 3.43018817901611 > (7358) 3 > (7358) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 1.2400 -0.4400 0.0000 C 0 0 0 0 0 0 0.2400 -0.4400 0.0000 N 0 0 0 0 0 0 -0.2400 0.4300 0.0000 C 0 0 0 0 0 0 -1.2400 0.4300 0.0000 C 0 0 0 0 0 0 -1.7600 1.3000 0.0000 O 0 0 0 0 0 0 -2.7700 1.3000 0.0000 C 0 0 0 0 0 0 -3.2500 2.1600 0.0000 C 0 0 0 0 0 0 -1.7600 -0.4400 0.0000 O 0 0 0 0 0 0 0.2400 1.3000 0.0000 O 0 0 0 0 0 0 1.7600 -1.3100 0.0000 C 0 0 0 0 0 0 2.7700 -1.3100 0.0000 C 0 0 0 0 0 0 3.2500 -0.4400 0.0000 C 0 0 0 0 0 0 2.7700 0.4300 0.0000 C 0 0 0 0 0 0 1.7600 0.4300 0.0000 N 0 0 0 0 0 0 3.2500 -2.1600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 14 1 0 2 3 1 0 3 4 1 0 3 9 2 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 1 0 10 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 M END > (7359) ST064698 > (7359) C10H12N2O3 > (7359) 208.21696472168 > (7359) > (7359) 92 > (7359) G > (7359) 11 > (7359) MyriaScreenII > (7359) http://myriascreen.com/ > (7359) c1(NC(C(OCC)=O)=O)cc(ccn1)C > (7359) ethyl [N-(4-methyl-2-pyridyl)carbamoyl]formate > (7359) 5 > (7359) 4 > (7359) 3 > (7359) -2.8263373374939 > (7359) 8.95666182041168E-02 > (7359) 3 > (7359) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.5900 -3.0100 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5100 0.0000 C 0 0 0 0 0 0 -1.7200 -1.5100 0.0000 N 0 0 0 0 0 0 -0.8600 -1.0100 0.0000 C 0 0 0 0 0 0 -0.8600 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.8800 -1.0100 0.0000 C 0 0 0 0 0 0 0.0100 -1.5100 0.0000 C 0 0 0 0 0 0 1.7400 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.5000 0.0000 N 0 0 0 0 0 0 1.7300 2.5100 0.0000 C 0 0 0 0 0 0 2.5900 3.0100 0.0000 C 0 0 0 0 0 0 2.6900 4.0000 0.0000 C 0 0 0 0 0 0 3.6600 4.2200 0.0000 C 0 0 0 0 0 0 4.1700 3.3500 0.0000 C 0 0 0 0 0 0 3.5000 2.6100 0.0000 O 0 0 0 0 0 0 0.8600 3.0000 0.0000 O 0 0 0 0 0 0 -0.8600 -3.0100 0.0000 O 0 0 0 0 0 0 -2.6900 -4.0100 0.0000 C 0 0 0 0 0 0 -3.6700 -4.2200 0.0000 C 0 0 0 0 0 0 -4.1700 -3.3500 0.0000 C 0 0 0 0 0 0 -3.5000 -2.6100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 20 2 0 1 23 1 0 2 3 1 0 2 19 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 18 2 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 16 17 1 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (7360) ST064709 > (7360) C17H14N2O4 > (7360) 310.309234619141 > (7360) > (7360) 92 > (7360) H > (7360) 11 > (7360) MyriaScreenII > (7360) http://myriascreen.com/ > (7360) c1(C(Nc2ccc(CNC(c3ccco3)=O)cc2)=O)ccco1 > (7360) 2-furyl-N-{4-[(2-furylcarbonylamino)methyl]phenyl}carboxamide > (7360) 6 > (7360) 4 > (7360) 3 > (7360) -3.74181795120239 > (7360) 1.85740292072296 > (7360) 4 > (7360) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 N 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 O 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 N 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 0.0000 0.0000 C 0 0 0 0 0 0 4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 O 0 0 0 0 0 0 0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 1 0 4 18 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 17 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (7361) R421065 > (7361) C17H14N2O3 > (7361) 294.309844970703 > (7361) > (7361) 93 > (7361) A > (7361) 2 > (7361) MyriaScreenII > (7361) http://myriascreen.com/ > (7361) c12c([nH]c(c(c1O)CC(Nc1ccccc1)=O)=O)cccc2 > (7361) 2-(4-hydroxy-2-oxo(3-hydroquinolyl))-N-phenylacetamide > (7361) 5 > (7361) 4 > (7361) 3 > (7361) -3.96735310554504 > (7361) 2.914954662323 > (7361) 3 > (7361) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.7800 0.1100 0.0000 C 0 0 0 0 0 0 -2.7800 -0.8900 0.0000 C 0 0 0 0 0 0 -1.9100 -1.3900 0.0000 N 0 0 0 0 0 0 -1.0400 -0.8900 0.0000 C 0 0 0 0 0 0 -1.0400 0.1100 0.0000 C 0 0 0 0 0 0 -1.9100 0.6100 0.0000 C 0 0 0 0 0 0 -1.9100 1.6100 0.0000 O 0 0 0 0 0 0 -0.1800 0.6100 0.0000 C 0 0 0 0 0 0 0.6900 0.1100 0.0000 C 0 0 0 0 0 0 1.5600 0.6100 0.0000 N 0 0 0 0 0 0 2.4200 0.1100 0.0000 C 0 0 0 0 0 0 3.2900 0.6100 0.0000 C 0 0 0 0 0 0 4.2200 0.2400 0.0000 C 0 0 0 0 0 0 4.5100 -0.7200 0.0000 C 0 0 0 0 0 0 3.9400 -1.5400 0.0000 C 0 0 0 0 0 0 2.9400 -1.6100 0.0000 C 0 0 0 0 0 0 2.2700 -0.8700 0.0000 C 0 0 0 0 0 0 0.6900 -0.8900 0.0000 O 0 0 0 0 0 0 -0.1800 -1.3900 0.0000 O 0 0 0 0 0 0 -3.6400 -1.3900 0.0000 C 0 0 0 0 0 0 -4.5100 -0.8900 0.0000 C 0 0 0 0 0 0 -4.5100 0.1100 0.0000 C 0 0 0 0 0 0 -3.6400 0.6100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 18 2 0 10 11 1 0 11 12 1 0 11 17 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (7362) R421073 > (7362) C18H22N2O3 > (7362) 314.384368896484 > (7362) > (7362) 93 > (7362) B > (7362) 2 > (7362) MyriaScreenII > (7362) http://myriascreen.com/ > (7362) c12c([nH]c(c(c1O)CC(NC1CCCCCC1)=O)=O)cccc2 > (7362) N-cycloheptyl-2-(4-hydroxy-2-oxo(3-hydroquinolyl))acetamide > (7362) 5 > (7362) 4 > (7362) 4 > (7362) -4.41169786453247 > (7362) 3.9548327922821 > (7362) 3 > (7362) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 O 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 N 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 4.7600 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 O 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 O 0 0 0 0 0 0 -3.9000 -2.5000 0.0000 C 0 0 0 0 0 0 -4.7600 -2.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 1 0 4 22 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 21 2 0 10 11 1 0 10 16 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (7363) R421162 > (7363) C21H30N2O3 > (7363) 358.480865478516 > (7363) > (7363) 93 > (7363) C > (7363) 2 > (7363) MyriaScreenII > (7363) http://myriascreen.com/ > (7363) c12c([nH]c(c(c1O)CC(N(CCC(C)C)CCC(C)C)=O)=O)cccc2 > (7363) 2-(4-hydroxy-2-oxo(3-hydroquinolyl))-N,N-bis(3-methylbutyl)acetamide > (7363) 5 > (7363) 4 > (7363) 9 > (7363) -5.11445188522339 > (7363) 4.98207569122314 > (7363) 3 > (7363) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 O 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 O 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 N 0 0 0 0 0 0 4.7600 -0.5000 0.0000 O 0 0 0 0 0 0 3.9000 -2.0000 0.0000 O 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -1.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 24 1 0 3 4 1 0 3 23 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 22 2 0 8 9 2 0 8 12 1 0 9 10 1 0 9 11 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 19 21 2 0 M CHG 2 19 1 20 -1 M END > (7364) R421316 > (7364) C17H13NO6 > (7364) 327.293365478516 > (7364) > (7364) 93 > (7364) D > (7364) 2 > (7364) MyriaScreenII > (7364) http://myriascreen.com/ > (7364) c1c(c(c2c(c1)c(c(c(o2)C)Oc1ccc(cc1)[N+]([O-])=O)=O)C)O > (7364) 7-hydroxy-2,8-dimethyl-3-(4-nitrophenoxy)chromen-4-one > (7364) 7 > (7364) 4 > (7364) 2 > (7364) -4.03060865402222 > (7364) 2.61560797691345 > (7364) 6 > (7364) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 O 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 O 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 11 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (7365) R421359 > (7365) C12H11NO4 > (7365) 233.223678588867 > (7365) > (7365) 93 > (7365) E > (7365) 2 > (7365) MyriaScreenII > (7365) http://myriascreen.com/ > (7365) c12c([nH]c(c(c1O)CC(OC)=O)=O)cccc2 > (7365) methyl 2-(4-hydroxy-2-oxo-3-hydroquinolyl)acetate > (7365) 5 > (7365) 4 > (7365) 4 > (7365) -3.27739548683167 > (7365) 1.50982797145844 > (7365) 4 > (7365) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 N 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.5000 0.0000 O 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 Cl 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 5 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (7366) R422061 > (7366) C15H12ClNO > (7366) 257.719116210938 > (7366) > (7366) 93 > (7366) F > (7366) 2 > (7366) MyriaScreenII > (7366) http://myriascreen.com/ > (7366) c12c(C(NC(C1)=O)c1ccccc1Cl)cccc2 > (7366) 1-(2-chlorophenyl)-1,2,4-trihydroisoquinolin-3-one > (7366) 2 > (7366) 4 > (7366) 1 > (7366) -4.37279891967773 > (7366) 4.35000419616699 > (7366) 1 > (7366) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 N 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 O 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 2.1600 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 Cl 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 2.5000 0.0000 O 0 0 0 0 0 0 -3.0300 2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 O 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 5 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 16 17 1 0 16 21 1 0 17 18 2 0 17 19 1 0 19 20 1 0 21 22 1 0 M END > (7367) R422126 > (7367) C17H16ClNO3 > (7367) 317.771667480469 > (7367) > (7367) 93 > (7367) G > (7367) 2 > (7367) MyriaScreenII > (7367) http://myriascreen.com/ > (7367) c12c(C(NC(C1)=O)c1ccccc1Cl)cc(c(c2)OC)OC > (7367) 1-(2-chlorophenyl)-6,7-dimethoxy-1,2,4-trihydroisoquinolin-3-one > (7367) 4 > (7367) 4 > (7367) 3 > (7367) -4.48468828201294 > (7367) 3.98971056938171 > (7367) 3 > (7367) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 1.5000 0.0000 N 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 0.4300 3.0000 0.0000 C 0 0 0 0 0 0 2.1700 3.0000 0.0000 O 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -3.0000 0.0000 Cl 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 3.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 5 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (7368) R422371 > (7368) C15H12ClNO > (7368) 257.719116210938 > (7368) > (7368) 93 > (7368) H > (7368) 2 > (7368) MyriaScreenII > (7368) http://myriascreen.com/ > (7368) c12c(C(NC(C1)=O)c1ccc(cc1)Cl)cccc2 > (7368) 1-(4-chlorophenyl)-1,2,4-trihydroisoquinolin-3-one > (7368) 2 > (7368) 4 > (7368) 0 > (7368) -4.35718584060669 > (7368) 4.29690790176392 > (7368) 1 > (7368) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.6300 1.1800 0.0000 C 0 0 0 0 0 0 -1.6300 0.2400 0.0000 C 0 0 0 0 0 0 -0.8200 -0.2400 0.0000 S 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.1800 0.0000 C 0 0 0 0 0 0 0.8200 1.6500 0.0000 C 0 0 0 0 0 0 1.6300 1.1800 0.0000 O 0 0 0 0 0 0 2.4500 1.6500 0.0000 C 0 0 0 0 0 0 3.2600 1.1800 0.0000 C 0 0 0 0 0 0 0.8200 2.5900 0.0000 O 0 0 0 0 0 0 0.8200 -0.2400 0.0000 N 0 0 0 0 0 0 0.8200 -1.1800 0.0000 C 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 1.6300 -1.6500 0.0000 C 0 0 0 0 0 0 1.6300 -2.5900 0.0000 C 0 0 0 0 0 0 3.2600 -2.5900 0.0000 C 0 0 0 0 0 0 3.2600 -1.6500 0.0000 C 0 0 0 0 0 0 2.4500 -1.1800 0.0000 O 0 0 0 0 0 0 -2.4500 -0.2400 0.0000 C 0 0 0 0 0 0 -3.2600 0.2400 0.0000 C 0 0 0 0 0 0 -3.2600 1.1800 0.0000 C 0 0 0 0 0 0 -2.4500 1.6500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (7369) R422819 > (7369) C16H17NO4S > (7369) 319.381317138672 > (7369) > (7369) 93 > (7369) A > (7369) 3 > (7369) MyriaScreenII > (7369) http://myriascreen.com/ > (7369) c12c(sc(c2C(OCC)=O)NC(=O)c2ccco2)CCCC1 > (7369) ethyl 2-(2-furylcarbonylamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxyla te > (7369) 5 > (7369) 4 > (7369) 4 > (7369) -4.39774703979492 > (7369) 3.66983008384705 > (7369) 4 > (7369) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 N 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.2500 0.0000 O 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 N 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 2.2500 0.0000 O 0 0 0 0 0 0 0.4300 -0.7500 0.0000 O 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 15 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 14 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 16 17 1 0 17 18 2 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (7370) R423173 > (7370) C17H20N2O3 > (7370) 300.357482910156 > (7370) > (7370) 93 > (7370) B > (7370) 3 > (7370) MyriaScreenII > (7370) http://myriascreen.com/ > (7370) c12c(n(c(c(c1O)C(NCC(C)C)=O)=O)CC=C)cccc2 > (7370) (4-hydroxy-2-oxo-1-prop-2-enyl(3-hydroquinolyl))-N-(2-methylpropyl)carboxamide > (7370) 5 > (7370) 4 > (7370) 6 > (7370) -4.51460409164429 > (7370) 4.03330659866333 > (7370) 3 > (7370) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.4000 0.4600 0.0000 N 0 0 0 0 0 0 -3.2000 0.9300 0.0000 C 0 0 0 0 0 0 -3.2000 1.8500 0.0000 C 0 0 0 0 0 0 -1.6000 1.8500 0.0000 C 0 0 0 0 0 0 -1.6000 0.9300 0.0000 C 0 0 0 0 0 0 -0.8000 0.4600 0.0000 C 0 0 0 0 0 0 0.0000 0.9200 0.0000 C 0 0 0 0 0 0 0.8000 0.4600 0.0000 C 0 0 0 0 0 0 0.8000 -0.4600 0.0000 C 0 0 0 0 0 0 1.6000 -0.9300 0.0000 N 0 0 0 0 0 0 2.4000 -0.4600 0.0000 N 0 0 0 0 0 0 2.4000 0.4600 0.0000 C 0 0 0 0 0 0 3.2000 0.9200 0.0000 C 0 0 0 0 0 0 3.2000 -0.9300 0.0000 S 0 0 0 0 0 0 1.6000 -1.8500 0.0000 C 0 0 0 0 0 0 0.0000 -0.9300 0.0000 O 0 0 0 0 0 0 -2.4000 -0.4600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 12 1 0 9 10 1 0 9 16 2 0 10 11 1 0 10 15 1 0 11 12 1 0 11 14 2 0 12 13 1 0 M END > (7371) R423416 > (7371) C12H18N3OS > (7371) 252.360534667969 > (7371) > (7371) 93 > (7371) C > (7371) 3 > (7371) MyriaScreenII > (7371) http://myriascreen.com/ > (7371) N\1(CCCC1=C\C=C1\C(N([N](C1C)=S)C)=O)C > (7371) 2,5-dimethyl-4-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1-thioxo-1,2-diazo lidin-3-one > (7371) 4 > (7371) 4 > (7371) 1 > (7371) -4.2373628616333 > (7371) 3.49325823783875 > (7371) 1 > (7371) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 O 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 O 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 5.2000 -1.5000 0.0000 F 0 0 0 0 0 0 0.0000 1.5000 0.0000 O 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 O 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.0000 0.0000 N 0 0 0 0 0 0 -5.2000 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 20 21 1 0 21 22 1 0 21 23 1 0 M END > (7372) R424080 > (7372) C17H18FNO4 > (7372) 319.332672119141 > (7372) > (7372) 93 > (7372) D > (7372) 3 > (7372) MyriaScreenII > (7372) http://myriascreen.com/ > (7372) c1(c(ccc(c1O)C(COc1ccc(cc1)F)=O)O)CN(C)C > (7372) 1-{3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl}-2-(4-fluorophenoxy)ethan-1-o ne > (7372) 5 > (7372) 4 > (7372) 6 > (7372) -4.01139497756958 > (7372) 2.55533385276794 > (7372) 4 > (7372) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.0000 0.9400 0.0000 S 0 0 0 0 0 0 -0.8200 0.4700 0.0000 C 0 0 0 0 0 0 -0.8200 -0.4700 0.0000 N 0 0 0 0 0 0 0.8200 -0.4700 0.0000 C 0 0 0 0 0 0 0.8100 0.4700 0.0000 C 0 0 0 0 0 0 1.6300 -0.9400 0.0000 C 0 0 0 0 0 0 2.4500 -0.4700 0.0000 C 0 0 0 0 0 0 3.2700 -0.9400 0.0000 C 0 0 0 0 0 0 3.2700 -1.8900 0.0000 C 0 0 0 0 0 0 2.4500 -2.3600 0.0000 C 0 0 0 0 0 0 1.6300 -1.8900 0.0000 C 0 0 0 0 0 0 4.0800 -2.3600 0.0000 O 0 0 0 0 0 0 4.9000 -1.8900 0.0000 C 0 0 0 0 0 0 -1.6300 0.9400 0.0000 C 0 0 0 0 0 0 -2.4500 0.4700 0.0000 C 0 0 0 0 0 0 -3.2700 0.9400 0.0000 C 0 0 0 0 0 0 -4.0800 0.4700 0.0000 S 0 0 0 0 0 0 -4.9000 0.9400 0.0000 C 0 0 0 0 0 0 -4.9000 1.8900 0.0000 C 0 0 0 0 0 0 -3.2700 1.8900 0.0000 C 0 0 0 0 0 0 -1.6300 1.8900 0.0000 C 0 0 0 0 0 0 -2.4500 2.3600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 14 15 2 0 14 21 1 0 15 16 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 3 0 M END > (7373) R424218 > (7373) C17H12N2OS2 > (7373) 324.427154541016 > (7373) > (7373) 93 > (7373) E > (7373) 3 > (7373) MyriaScreenII > (7373) http://myriascreen.com/ > (7373) s1c(nc(c1)c1ccc(cc1)OC)/C(=C\c1sccc1)C#N > (7373) (2E)-2-[4-(4-methoxyphenyl)(1,3-thiazol-2-yl)]-3-(2-thienyl)prop-2-enenitrile > (7373) 3 > (7373) 4 > (7373) 2 > (7373) -4.75727367401123 > (7373) 4.27349185943604 > (7373) 1 > (7373) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 N 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 O 0 0 0 0 0 0 -1.7300 1.2500 0.0000 O 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -2.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -3.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -2.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 1 0 4 20 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (7374) R424501 > (7374) C19H26N2O3 > (7374) 330.427124023438 > (7374) > (7374) 93 > (7374) F > (7374) 3 > (7374) MyriaScreenII > (7374) http://myriascreen.com/ > (7374) c12c([nH]c(c(c1O)CC(N(CCCC)CCCC)=O)=O)cccc2 > (7374) N,N-dibutyl-2-(4-hydroxy-2-oxo(3-hydroquinolyl))acetamide > (7374) 5 > (7374) 4 > (7374) 9 > (7374) -4.65237236022949 > (7374) 3.98784375190735 > (7374) 3 > (7374) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 O 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 O 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -1.5000 0.0000 C 0 0 0 0 0 0 4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 4.7600 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.5000 0.0000 F 0 0 0 0 0 0 0.4300 1.5000 0.0000 O 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 O 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 N 0 0 0 0 0 0 -4.7600 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 20 21 1 0 21 22 1 0 21 23 1 0 M END > (7375) R424668 > (7375) C17H18FNO4 > (7375) 319.332672119141 > (7375) > (7375) 93 > (7375) G > (7375) 3 > (7375) MyriaScreenII > (7375) http://myriascreen.com/ > (7375) c1(c(ccc(c1O)C(COc1ccccc1F)=O)O)CN(C)C > (7375) 1-{3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl}-2-(2-fluorophenoxy)ethan-1-o ne > (7375) 5 > (7375) 4 > (7375) 7 > (7375) -3.95896315574646 > (7375) 2.43412017822266 > (7375) 4 > (7375) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 1.8100 -0.3400 0.0000 S 0 0 0 0 0 0 2.1400 0.5700 0.0000 C 0 0 0 0 0 0 3.1000 0.7400 0.0000 N 0 0 0 0 0 0 3.3900 -0.9100 0.0000 C 0 0 0 0 0 0 2.4300 -1.0800 0.0000 C 0 0 0 0 0 0 2.1000 -1.9900 0.0000 C 0 0 0 0 0 0 2.1000 -2.9600 0.0000 C 0 0 0 0 0 0 1.2600 -3.4500 0.0000 O 0 0 0 0 0 0 2.9400 -3.4500 0.0000 O 0 0 0 0 0 0 4.0200 -1.6600 0.0000 O 0 0 0 0 0 0 3.8400 1.3700 0.0000 C 0 0 0 0 0 0 4.7600 1.0400 0.0000 C 0 0 0 0 0 0 5.5000 1.6600 0.0000 C 0 0 0 0 0 0 5.3300 2.6200 0.0000 C 0 0 0 0 0 0 4.4200 2.9500 0.0000 C 0 0 0 0 0 0 3.6700 2.3300 0.0000 C 0 0 0 0 0 0 1.5200 1.3200 0.0000 N 0 0 0 0 0 0 1.8500 2.2300 0.0000 C 0 0 0 0 0 0 1.2200 2.9800 0.0000 C 0 0 0 0 0 0 1.5600 3.8900 0.0000 C 0 0 0 0 0 0 2.5100 4.0600 0.0000 C 0 0 0 0 0 0 3.1400 3.3100 0.0000 C 0 0 0 0 0 0 2.8100 2.4000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 17 2 0 3 4 1 0 3 11 1 0 4 5 1 0 4 10 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (7376) R425249 > (7376) C17H14N2O3S > (7376) 326.375854492188 > (7376) > (7376) 93 > (7376) H > (7376) 3 > (7376) MyriaScreenII > (7376) http://myriascreen.com/ > (7376) S1\C(N(C(C1CC(O)=O)=O)c1ccccc1)=N\c1ccccc1 > (7376) 2-[4-oxo-3-phenyl-2-(phenylazamethylene)-1,3-thiazolidin-5-yl]acetic acid > (7376) 5 > (7376) 4 > (7376) 3 > (7376) -4.27887201309204 > (7376) 3.02379512786865 > (7376) 3 > (7376) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 C 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 2.0800 0.4800 0.0000 C 0 0 0 0 0 0 2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 2.9200 -0.9600 0.0000 O 0 0 0 0 0 0 3.7500 -0.4800 0.0000 C 0 0 0 0 0 0 2.9200 0.9600 0.0000 N 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 C 0 0 0 0 0 0 -2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9200 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 0.9600 0.0000 C 0 0 0 0 0 0 -3.7500 -0.9600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 12 1 0 8 9 2 0 8 10 1 0 10 11 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (7377) R426334 > (7377) C14H14N2O > (7377) 226.278045654297 > (7377) > (7377) 93 > (7377) A > (7377) 4 > (7377) MyriaScreenII > (7377) http://myriascreen.com/ > (7377) c12c(Cc3c2cc(c(c3)OC)N)cc(cc1)N > (7377) 7-methoxyfluorene-2,6-diamine > (7377) 3 > (7377) 4 > (7377) 1 > (7377) -3.72150492668152 > (7377) 2.56888794898987 > (7377) 1 > (7377) 4 $$$$ 12131116032D http://www.chemnavigator.com 22 22 0 0 1 0 0 0 0 0999 V2000 -1.9200 -1.1800 0.0000 N 0 0 0 0 0 0 -1.0500 -1.6800 0.0000 S 0 0 0 0 0 0 -0.1800 -1.1800 0.0000 C 0 0 0 0 0 0 0.6800 -1.6800 0.0000 C 0 0 0 0 0 0 1.5500 -1.1800 0.0000 C 0 0 1 0 0 0 2.0500 -0.3200 0.0000 H 0 0 0 0 0 0 2.4200 -1.6800 0.0000 C 0 0 0 0 0 0 3.2800 -1.1800 0.0000 O 0 0 0 0 0 0 2.4200 -2.6800 0.0000 O 0 0 0 0 0 0 1.0500 -0.3200 0.0000 N 0 0 0 0 0 0 1.0500 0.6800 0.0000 C 0 0 0 0 0 0 0.1800 1.1800 0.0000 O 0 0 0 0 0 0 -0.6800 0.6800 0.0000 C 0 0 0 0 0 0 -1.5500 1.1800 0.0000 C 0 0 0 0 0 0 -1.5500 2.1800 0.0000 C 0 0 0 0 0 0 -2.4200 2.6800 0.0000 C 0 0 0 0 0 0 -3.2800 2.1800 0.0000 C 0 0 0 0 0 0 -3.2800 1.1800 0.0000 C 0 0 0 0 0 0 -2.4200 0.6800 0.0000 C 0 0 0 0 0 0 1.9200 1.1800 0.0000 O 0 0 0 0 0 0 -1.0500 -2.6800 0.0000 O 0 0 0 0 0 0 -1.0500 -0.6800 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 2 0 2 22 2 0 3 4 1 0 5 4 1 0 5 6 1 1 5 7 1 0 5 10 1 0 7 8 1 0 7 9 2 0 10 11 1 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (7378) R426873 > (7378) C12H16N2O6S > (7378) 316.334930419922 > (7378) > (7378) 93 > (7378) B > (7378) 4 > (7378) MyriaScreenII > (7378) http://myriascreen.com/ > (7378) NS(CC[C@@H](C(O)=O)(NC(OCc1ccccc1)=O))(=O)=O > (7378) (2S)-2-[(phenylmethoxy)carbonylamino]-4-sulfamoylbutanoic acid > (7378) 8 > (7378) 4 > (7378) 7 > (7378) -2.80734944343567 > (7378) -0.352088540792465 > (7378) 6 > (7378) 4 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 N 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 16 1 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (7379) R427519 > (7379) C18H14N2 > (7379) 258.322631835938 > (7379) > (7379) 93 > (7379) C > (7379) 4 > (7379) MyriaScreenII > (7379) http://myriascreen.com/ > (7379) c12c(NC=C(C1)c1nc3c(cc1)cccc3)cccc2 > (7379) 2-(3-1,4-dihydroquinolyl)quinoline > (7379) 2 > (7379) 4 > (7379) 1 > (7379) -4.60654735565186 > (7379) 4.45206356048584 > (7379) 0 > (7379) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.3600 1.2100 0.0000 C 0 0 0 0 0 0 -3.3600 0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 1.7000 0.0000 C 0 0 0 0 0 0 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 O 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 2.5200 -1.2100 0.0000 N 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 O 0 0 0 0 0 0 3.3600 -1.7000 0.0000 C 0 0 0 0 0 0 4.2000 -1.2100 0.0000 C 0 0 0 0 0 0 3.3600 0.2400 0.0000 S 0 0 0 0 0 0 -4.2000 1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 15 21 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 M END > (7380) R427640 > (7380) C17H18N2O2S > (7380) 314.408203125 > (7380) > (7380) 93 > (7380) D > (7380) 4 > (7380) MyriaScreenII > (7380) http://myriascreen.com/ > (7380) c1(ccc2c(c1)ccc(/n2CC)=C1\OC(N(C1=O)CC)=S)C > (7380) 3-ethyl-5-(1-ethyl-6-methyl(2-hydroquinolylidene))-2-thioxo-1,3-oxazolidin-4-o ne > (7380) 4 > (7380) 4 > (7380) 2 > (7380) -4.39972591400146 > (7380) 3.02611899375916 > (7380) 2 > (7380) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.9400 1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 1.7000 0.0000 C 0 0 0 0 0 0 0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 2.1000 0.2400 0.0000 S 0 0 0 0 0 0 2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 2.9400 -1.2100 0.0000 N 0 0 0 0 0 0 1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 0.4200 -1.7000 0.0000 O 0 0 0 0 0 0 3.7800 -1.7000 0.0000 C 0 0 0 0 0 0 3.7800 0.2400 0.0000 S 0 0 0 0 0 0 -3.7800 1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (7381) R427683 > (7381) C16H16N2OS2 > (7381) 316.447906494141 > (7381) > (7381) 93 > (7381) E > (7381) 4 > (7381) MyriaScreenII > (7381) http://myriascreen.com/ > (7381) c1(ccc2c(c1)ccc(/n2CC)=C1\SC(N(C1=O)C)=S)C > (7381) 5-(1-ethyl-6-methyl(2-hydroquinolylidene))-3-methyl-2-thioxo-1,3-thiazolidin-4 -one > (7381) 3 > (7381) 4 > (7381) 1 > (7381) -4.48184490203857 > (7381) 3.22721481323242 > (7381) 1 > (7381) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -3.3500 1.2100 0.0000 C 0 0 0 0 0 0 -3.3500 0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -2.5100 1.6900 0.0000 C 0 0 0 0 0 0 -0.8400 1.6900 0.0000 C 0 0 0 0 0 0 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 -1.6900 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 O 0 0 0 0 0 0 2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 2.5100 -1.2100 0.0000 N 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -1.6900 0.0000 O 0 0 0 0 0 0 3.3500 -1.6900 0.0000 C 0 0 0 0 0 0 3.3500 0.2400 0.0000 S 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (7382) R427691 > (7382) C15H14N2O2S > (7382) 286.354431152344 > (7382) > (7382) 93 > (7382) F > (7382) 4 > (7382) MyriaScreenII > (7382) http://myriascreen.com/ > (7382) c1ccc2c(c1)ccc(/n2CC)=C1\OC(N(C1=O)C)=S > (7382) 5-(1-ethyl(2-hydroquinolylidene))-3-methyl-2-thioxo-1,3-oxazolidin-4-one > (7382) 4 > (7382) 4 > (7382) 1 > (7382) -3.94128608703613 > (7382) 2.04076385498047 > (7382) 2 > (7382) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -3.6500 0.2300 0.0000 C 0 0 0 0 0 0 -3.6500 1.1700 0.0000 C 0 0 0 0 0 0 -2.8400 1.6400 0.0000 C 0 0 0 0 0 0 -2.0300 1.1700 0.0000 C 0 0 0 0 0 0 -2.0300 0.2300 0.0000 C 0 0 0 0 0 0 -2.8400 -0.2300 0.0000 C 0 0 0 0 0 0 -1.2200 -0.2300 0.0000 S 0 0 0 0 0 0 -0.4100 0.2300 0.0000 C 0 0 0 0 0 0 -0.4100 1.1700 0.0000 N 0 0 0 0 0 0 0.4100 1.6400 0.0000 C 0 0 0 0 0 0 1.2200 1.1700 0.0000 C 0 0 0 0 0 0 0.4100 -0.2300 0.0000 C 0 0 0 0 0 0 1.2200 0.2300 0.0000 O 0 0 0 0 0 0 2.0300 -0.2300 0.0000 C 0 0 0 0 0 0 2.0300 -1.1700 0.0000 N 0 0 0 0 0 0 0.4100 -1.1700 0.0000 C 0 0 0 0 0 0 -0.4100 -1.6400 0.0000 O 0 0 0 0 0 0 2.8400 -1.6400 0.0000 C 0 0 0 0 0 0 3.6500 -1.1700 0.0000 C 0 0 0 0 0 0 2.8400 0.2300 0.0000 S 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 14 20 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 M END > (7383) R427764 > (7383) C14H14N2O2S2 > (7383) 306.409454345703 > (7383) > (7383) 93 > (7383) G > (7383) 4 > (7383) MyriaScreenII > (7383) http://myriascreen.com/ > (7383) c1ccc2c(c1)sc(/n2CC)=C1/OC(N(C1=O)CC)=S > (7383) 3-ethyl-5-(3-ethyl(3-hydrobenzothiazol-2-ylidene))-2-thioxo-1,3-oxazolidin-4-o ne > (7383) 4 > (7383) 4 > (7383) 2 > (7383) -3.96866321563721 > (7383) 1.97565746307373 > (7383) 2 > (7383) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.8000 -0.2300 0.0000 S 0 0 0 0 0 0 -3.6000 0.2300 0.0000 C 0 0 0 0 0 0 -3.6000 1.1600 0.0000 C 0 0 0 0 0 0 -2.0000 1.1600 0.0000 N 0 0 0 0 0 0 -2.0100 0.2300 0.0000 C 0 0 0 0 0 0 -1.2100 -0.2300 0.0000 C 0 0 0 0 0 0 -0.4000 0.2300 0.0000 C 0 0 0 0 0 0 0.4000 -0.2300 0.0000 C 0 0 0 0 0 0 1.2000 0.2300 0.0000 S 0 0 0 0 0 0 2.0000 -0.2300 0.0000 C 0 0 0 0 0 0 2.0000 -1.1600 0.0000 N 0 0 0 0 0 0 0.4000 -1.1600 0.0000 C 0 0 0 0 0 0 -0.4000 -1.6200 0.0000 O 0 0 0 0 0 0 2.8000 -1.6200 0.0000 C 0 0 0 0 0 0 3.6000 -1.1600 0.0000 C 0 0 0 0 0 0 2.8000 0.2300 0.0000 S 0 0 0 0 0 0 -1.2000 1.6200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 17 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 10 16 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 M END > (7384) R427780 > (7384) C11H14N2OS3 > (7384) 286.443054199219 > (7384) > (7384) 93 > (7384) H > (7384) 4 > (7384) MyriaScreenII > (7384) http://myriascreen.com/ > (7384) S\1CCN(C1=C\C=C1/SC(N(C1=O)CC)=S)C > (7384) 3-ethyl-5-[2-(3-methyl(1,3-thiazolidin-2-ylidene))ethylidene]-2-thioxo-1,3-thi azolidin-4-one > (7384) 3 > (7384) 4 > (7384) 2 > (7384) -3.78158712387085 > (7384) 1.64288914203644 > (7384) 1 > (7384) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.8100 -0.2300 0.0000 S 0 0 0 0 0 0 -3.6200 0.2300 0.0000 C 0 0 0 0 0 0 -3.6200 1.1600 0.0000 C 0 0 0 0 0 0 -2.0100 1.1600 0.0000 N 0 0 0 0 0 0 -2.0100 0.2300 0.0000 C 0 0 0 0 0 0 -1.2100 -0.2300 0.0000 C 0 0 0 0 0 0 -0.4000 0.2300 0.0000 C 0 0 0 0 0 0 0.4000 -0.2300 0.0000 C 0 0 0 0 0 0 1.2000 0.2300 0.0000 S 0 0 0 0 0 0 2.0100 -0.2300 0.0000 C 0 0 0 0 0 0 2.0100 -1.1600 0.0000 N 0 0 0 0 0 0 0.4000 -1.1600 0.0000 C 0 0 0 0 0 0 -0.4000 -1.6300 0.0000 O 0 0 0 0 0 0 2.8100 -1.6300 0.0000 C 0 0 0 0 0 0 3.6200 -1.1600 0.0000 C 0 0 0 0 0 0 2.8100 0.2300 0.0000 S 0 0 0 0 0 0 -1.2000 1.6300 0.0000 C 0 0 0 0 0 0 -1.2000 2.5600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 17 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 10 16 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 17 18 1 0 M END > (7385) R427799 > (7385) C12H16N2OS3 > (7385) 300.469909667969 > (7385) > (7385) 93 > (7385) A > (7385) 5 > (7385) MyriaScreenII > (7385) http://myriascreen.com/ > (7385) S\1CCN(C1=C\C=C1/SC(N(C1=O)CC)=S)CC > (7385) 3-ethyl-5-[2-(3-ethyl(1,3-thiazolidin-2-ylidene))ethylidene]-2-thioxo-1,3-thia zolidin-4-one > (7385) 3 > (7385) 4 > (7385) 3 > (7385) -4.01230144500732 > (7385) 2.13967800140381 > (7385) 1 > (7385) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.8200 -0.7000 0.0000 S 0 0 0 0 0 0 -3.6300 -0.2300 0.0000 C 0 0 0 0 0 0 -3.6300 0.7000 0.0000 C 0 0 0 0 0 0 -2.0200 0.7000 0.0000 N 0 0 0 0 0 0 -2.0200 -0.2300 0.0000 C 0 0 0 0 0 0 -1.2100 -0.7000 0.0000 C 0 0 0 0 0 0 -0.4100 -0.2300 0.0000 C 0 0 0 0 0 0 0.4000 -0.7000 0.0000 C 0 0 0 0 0 0 1.2100 -0.2400 0.0000 S 0 0 0 0 0 0 2.0200 -0.7000 0.0000 C 0 0 0 0 0 0 2.0200 -1.6300 0.0000 N 0 0 0 0 0 0 0.4000 -1.6300 0.0000 C 0 0 0 0 0 0 -0.4100 -2.1000 0.0000 O 0 0 0 0 0 0 2.8200 -2.1000 0.0000 C 0 0 0 0 0 0 3.6300 -1.6300 0.0000 C 0 0 0 0 0 0 2.8200 -0.2400 0.0000 S 0 0 0 0 0 0 -0.4000 0.7000 0.0000 C 0 0 0 0 0 0 -1.2100 1.1700 0.0000 C 0 0 0 0 0 0 -1.2100 2.1000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 17 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 10 16 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 18 19 1 0 M END > (7386) R427802 > (7386) C13H18N2OS3 > (7386) 314.496795654297 > (7386) > (7386) 93 > (7386) B > (7386) 5 > (7386) MyriaScreenII > (7386) http://myriascreen.com/ > (7386) S\1CCN(C1=C\C(=C1/SC(N(C1=O)CC)=S)C)CC > (7386) 3-ethyl-5-[2-(3-ethyl(1,3-thiazolidin-2-ylidene))-isopropylidene]-2-thioxo-1,3 -thiazolidin-4-one > (7386) 3 > (7386) 4 > (7386) 3 > (7386) -4.24698781967163 > (7386) 2.6508629322052 > (7386) 1 > (7386) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 30 0 0 0 0 0 0 0 0999 V2000 -3.0300 2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 N 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 N 0 0 0 0 0 0 2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -2.0000 0.0000 C 0 0 0 0 0 0 3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 26 1 0 15 16 1 0 15 23 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (7387) R428272 > (7387) C24H18N2 > (7387) 334.42041015625 > (7387) > (7387) 93 > (7387) C > (7387) 5 > (7387) MyriaScreenII > (7387) http://myriascreen.com/ > (7387) c1ccc2c(c1)ccc(n2)C1=CNc2c(C1c1ccccc1)cccc2 > (7387) 2-(4-phenyl-3-1,4-dihydroquinolyl)quinoline > (7387) 2 > (7387) 3 > (7387) 1 > (7387) -5.62784719467163 > (7387) 6.44962310791016 > (7387) 0 > (7387) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 -0.8300 0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 1.2100 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 1.6700 -1.2100 0.0000 C 0 0 0 0 0 0 2.5100 -1.6900 0.0000 C 0 0 0 0 0 0 3.3500 -1.2100 0.0000 C 0 0 0 0 0 0 3.3500 -0.2400 0.0000 C 0 0 0 0 0 0 2.5100 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 1.6900 0.0000 C 0 0 0 0 0 0 2.5200 1.2100 0.0000 N 0 0 0 0 0 0 -1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 0.2400 0.0000 C 0 0 0 0 0 0 -3.3500 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3500 -1.2100 0.0000 C 0 0 0 0 0 0 -2.5100 -1.6900 0.0000 C 0 0 0 0 0 0 -1.6700 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 1 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 2 0 4 12 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 3 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (7388) R428795 > (7388) C18H14N2 > (7388) 258.322631835938 > (7388) > (7388) 93 > (7388) D > (7388) 5 > (7388) MyriaScreenII > (7388) http://myriascreen.com/ > (7388) n1(c(cc(c1c1ccccc1)C#N)c1ccccc1)C > (7388) 1-methyl-2,5-diphenylpyrrole-3-carbonitrile > (7388) 2 > (7388) 4 > (7388) 0 > (7388) -5.02803421020508 > (7388) 5.7669792175293 > (7388) 0 > (7388) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -3.3300 1.2000 0.0000 C 0 0 0 0 0 0 -3.3300 0.2400 0.0000 C 0 0 0 0 0 0 -2.5000 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6600 0.2400 0.0000 N 0 0 0 0 0 0 -1.6600 1.2000 0.0000 C 0 0 0 0 0 0 -2.5000 1.6800 0.0000 C 0 0 0 0 0 0 0.0000 1.2000 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -1.2000 0.0000 C 0 0 0 0 0 0 1.6600 -1.6800 0.0000 C 0 0 0 0 0 0 2.5000 -1.2000 0.0000 C 0 0 0 0 0 0 2.5000 -0.2400 0.0000 C 0 0 0 0 0 0 1.6600 0.2400 0.0000 C 0 0 0 0 0 0 3.3300 -1.6800 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (7389) R428906 > (7389) C13H9BrN2 > (7389) 273.131927490234 > (7389) > (7389) 93 > (7389) E > (7389) 5 > (7389) MyriaScreenII > (7389) http://myriascreen.com/ > (7389) c1ccn2c(c1)nc(c2)c1ccc(cc1)Br > (7389) 2-(4-bromophenyl)-4-hydroimidazo[1,2-a]pyridine > (7389) 2 > (7389) 4 > (7389) 0 > (7389) -4.53011274337769 > (7389) 4.82883977890015 > (7389) 0 > (7389) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 -1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 -2.1900 0.0000 N 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 2.1900 0.0000 C 0 0 0 0 0 0 -0.8400 2.6700 0.0000 C 0 0 0 0 0 0 -1.6800 2.1900 0.0000 C 0 0 0 0 0 0 -1.6800 1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 3.6500 0.0000 Br 0 0 0 0 0 0 0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 0.8400 -3.1600 0.0000 C 0 0 0 0 0 0 1.6800 -3.6500 0.0000 C 0 0 0 0 0 0 2.5300 -3.1600 0.0000 C 0 0 0 0 0 0 2.5300 -2.1900 0.0000 C 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 3.3700 -3.6500 0.0000 F 0 0 0 0 0 0 -2.5300 -2.1900 0.0000 N 0 0 0 0 0 0 -3.3700 -1.7000 0.0000 C 0 0 0 0 0 0 -3.3700 -0.7300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 1 0 2 21 2 0 3 4 1 0 4 5 2 0 4 14 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 21 22 1 0 22 23 2 0 M END > (7390) R428922 > (7390) C17H12BrFN4 > (7390) 371.211639404297 > (7390) > (7390) 93 > (7390) F > (7390) 5 > (7390) MyriaScreenII > (7390) http://myriascreen.com/ > (7390) n12c(NC(=CC1c1ccc(cc1)Br)c1ccc(cc1)F)ncn2 > (7390) 7-(4-bromophenyl)-5-(4-fluorophenyl)-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrim idine > (7390) 4 > (7390) 4 > (7390) 0 > (7390) -4.77576923370361 > (7390) 4.62653732299805 > (7390) 0 > (7390) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.4200 -0.2400 0.0000 S 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 1.2100 0.0000 N 0 0 0 0 0 0 0.4100 0.2400 0.0000 C 0 0 0 0 0 0 1.2500 -0.2400 0.0000 S 0 0 0 0 0 0 1.2600 1.7000 0.0000 C 0 0 0 0 0 0 1.2600 2.6700 0.0000 C 0 0 0 0 0 0 0.4200 3.1500 0.0000 C 0 0 0 0 0 0 0.4200 4.1200 0.0000 C 0 0 0 0 0 0 1.2600 4.6000 0.0000 C 0 0 0 0 0 0 2.1000 4.1200 0.0000 C 0 0 0 0 0 0 2.1000 3.1500 0.0000 C 0 0 0 0 0 0 -1.7600 1.5000 0.0000 O 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 0.2400 0.0000 N 0 0 0 0 0 0 -3.7800 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7800 -1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 -1.7000 0.0000 C 0 0 0 0 0 0 -2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 15 2 0 3 4 1 0 3 14 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 1 0 15 20 1 0 16 17 1 0 16 21 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (7391) R429007 > (7391) C16H14N2OS2 > (7391) 314.432037353516 > (7391) > (7391) 93 > (7391) G > (7391) 5 > (7391) MyriaScreenII > (7391) http://myriascreen.com/ > (7391) S1\C(C(N(C1=S)Cc1ccccc1)=O)=c1 (cccc1)C > (7391) 5-(1-methyl(2-hydropyridylidene))-3-benzyl-2-thioxo-1,3-thiazolidin-4-one > (7391) 3 > (7391) 4 > (7391) 1 > (7391) -4.29935932159424 > (7391) 2.64094138145447 > (7391) 1 > (7391) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -3.9000 1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 2.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 N 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 N 0 0 0 0 0 0 2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 S 0 0 0 0 0 0 3.0300 0.7500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 1 0 13 22 1 0 14 15 2 0 14 21 1 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (7392) R429767 > (7392) C19H14N2S > (7392) 302.399627685547 > (7392) > (7392) 93 > (7392) H > (7392) 5 > (7392) MyriaScreenII > (7392) http://myriascreen.com/ > (7392) c1ccc2c(c1)ccc(n2)c1cn(c2c(c1=S)cccc2)C > (7392) 1-methyl-3-(2-quinolyl)hydroquinoline-4-thione > (7392) 2 > (7392) 4 > (7392) 1 > (7392) -4.77963638305664 > (7392) 4.04141759872437 > (7392) 0 > (7392) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.5200 1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 N 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 N 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 S 0 0 0 0 0 0 2.5200 0.2400 0.0000 S 0 0 0 0 0 0 2.5200 -1.7000 0.0000 C 0 0 0 0 0 0 3.3600 -1.2100 0.0000 C 0 0 0 0 0 0 4.2000 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 -1.7000 0.0000 O 0 0 0 0 0 0 -1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 -1.7000 0.0000 C 0 0 0 0 0 0 -3.3600 -0.2400 0.0000 C 0 0 0 0 0 0 -4.2000 0.2400 0.0000 C 0 0 0 0 0 0 -4.2000 1.2100 0.0000 C 0 0 0 0 0 0 -3.3600 1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 7 11 1 0 8 9 1 0 8 16 2 0 9 10 1 0 9 13 1 0 10 11 1 0 10 12 2 0 13 14 1 0 14 15 2 0 17 18 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (7393) R429996 > (7393) C17H16N2OS2 > (7393) 328.458923339844 > (7393) > (7393) 93 > (7393) A > (7393) 6 > (7393) MyriaScreenII > (7393) http://myriascreen.com/ > (7393) c12c(n(\c(cc1)=C1/C(N(C(S1)=S)CC=C)=O)CC)cccc2 > (7393) 5-(1-ethyl(2-hydroquinolylidene))-3-prop-2-enyl-2-thioxo-1,3-thiazolidin-4-one > (7393) 3 > (7393) 4 > (7393) 3 > (7393) -4.64595031738281 > (7393) 3.53823208808899 > (7393) 1 > (7393) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.7500 0.0000 N 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.2500 0.0000 N 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 2.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.7500 0.0000 C 0 0 0 0 0 0 -2.1700 2.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 3.2500 0.0000 I 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7500 0.0000 O 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 O 0 0 0 0 0 0 0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -3.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -2.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 1 0 M END > (7394) R430072 > (7394) C15H17IN2O3 > (7394) 400.216125488281 > (7394) > (7394) 93 > (7394) B > (7394) 6 > (7394) MyriaScreenII > (7394) http://myriascreen.com/ > (7394) N1C(N(C(=C(C1c1ccc(cc1)I)C(OCC)=O)C)C)=O > (7394) ethyl 6-(4-iodophenyl)-3,4-dimethyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxyla te > (7394) 5 > (7394) 4 > (7394) 3 > (7394) -4.92255640029907 > (7394) 5.09198665618896 > (7394) 3 > (7394) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -1.6100 0.2300 0.0000 C 0 0 0 0 0 0 -1.6100 -0.7000 0.0000 C 0 0 0 0 0 0 0.0000 -0.7000 0.0000 C 0 0 0 0 0 0 0.0000 0.2300 0.0000 C 0 0 0 0 0 0 -0.8100 0.7000 0.0000 C 0 0 0 0 0 0 -0.8100 1.6300 0.0000 O 0 0 0 0 0 0 1.6100 0.2300 0.0000 C 0 0 0 0 0 0 1.6100 -0.7000 0.0000 C 0 0 0 0 0 0 0.8100 -1.1600 0.0000 N 0 0 0 0 0 0 2.4200 -1.1600 0.0000 C 0 0 0 0 0 0 2.4200 0.7000 0.0000 C 0 0 0 0 0 0 3.2300 0.2300 0.0000 N 0 0 0 0 0 0 0.0000 1.1600 0.0000 O 0 0 0 0 0 0 0.0000 -1.6300 0.0000 O 0 0 0 0 0 0 -2.4200 -1.1600 0.0000 C 0 0 0 0 0 0 -3.2300 -0.7000 0.0000 C 0 0 0 0 0 0 -3.2300 0.2300 0.0000 C 0 0 0 0 0 0 -2.4200 0.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 9 1 0 3 14 1 0 4 5 1 0 4 7 1 0 4 13 1 0 5 6 2 0 7 8 2 0 7 11 1 0 8 9 1 0 8 10 1 0 11 12 3 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (7395) R430137 > (7395) C13H10N2O3 > (7395) 242.234085083008 > (7395) > (7395) 93 > (7395) C > (7395) 6 > (7395) MyriaScreenII > (7395) http://myriascreen.com/ > (7395) c12c(cccc2)C2(C(C1=O)(C(=C(N2)C)C#N)O)O > (7395) 3a,8b-dihydroxy-2-methyl-4-oxoindano[2,1-d]2-pyrroline-3-carbonitrile > (7395) 5 > (7395) 4 > (7395) 2 > (7395) -2.56399083137512 > (7395) -0.710669577121735 > (7395) 3 > (7395) 3 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 -2.1700 2.7500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 N 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 2.7500 0.0000 C 0 0 0 0 0 0 -1.3000 3.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 2.7500 0.0000 C 0 0 0 0 0 0 2.1700 3.2500 0.0000 N 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -3.2500 0.0000 C 0 0 0 0 0 0 0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 2.7500 0.0000 C 0 0 0 0 0 0 -3.0300 3.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 29 1 0 2 3 1 0 2 26 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 1 0 9 19 1 0 10 11 2 0 10 18 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 3 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (7396) R430773 > (7396) C26H19N3 > (7396) 373.457092285156 > (7396) > (7396) 93 > (7396) D > (7396) 6 > (7396) MyriaScreenII > (7396) http://myriascreen.com/ > (7396) c12c(nc(cc1)C1=CN(c3c(C1C#N)cccc3)Cc1ccccc1)cccc2 > (7396) 1-benzyl-3-(2-quinolyl)-1,4-dihydroquinoline-4-carbonitrile > (7396) 3 > (7396) 4 > (7396) 2 > (7396) -5.7180118560791 > (7396) 5.82249450683594 > (7396) 0 > (7396) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.0800 2.8600 0.0000 C 0 0 0 0 0 0 -2.0700 2.6800 0.0000 C 0 0 0 0 0 0 -2.4100 1.7400 0.0000 N 0 0 0 0 0 0 -1.7700 0.9800 0.0000 C 0 0 0 0 0 0 -0.7800 1.1500 0.0000 C 0 0 0 0 0 0 -0.4400 2.0900 0.0000 C 0 0 0 0 0 0 0.3300 2.7300 0.0000 O 0 0 0 0 0 0 0.5000 1.7500 0.0000 C 0 0 0 0 0 0 1.5000 1.7500 0.0000 C 0 0 0 0 0 0 2.0000 2.6200 0.0000 C 0 0 0 0 0 0 -0.1400 0.3900 0.0000 C 0 0 0 0 0 0 -2.1100 0.0400 0.0000 C 0 0 0 0 0 0 -1.4600 -0.7300 0.0000 C 0 0 0 0 0 0 -1.8100 -1.6700 0.0000 C 0 0 0 0 0 0 -2.7900 -1.8400 0.0000 C 0 0 0 0 0 0 -3.4300 -1.0800 0.0000 C 0 0 0 0 0 0 -3.0900 -0.1400 0.0000 C 0 0 0 0 0 0 -3.3900 1.5700 0.0000 C 0 0 0 0 0 0 -2.7100 3.4500 0.0000 C 0 0 0 0 0 0 -3.7000 3.2700 0.0000 C 0 0 0 0 0 0 -4.3400 4.0400 0.0000 C 0 0 0 0 0 0 -4.0000 4.9800 0.0000 C 0 0 0 0 0 0 -3.0100 5.1500 0.0000 C 0 0 0 0 0 0 -2.3700 4.3900 0.0000 C 0 0 0 0 0 0 -0.7400 3.8000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 25 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 12 1 0 5 6 1 0 5 11 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (7397) R430803 > (7397) C23H31NO > (7397) 337.505279541016 > (7397) > (7397) 93 > (7397) E > (7397) 6 > (7397) MyriaScreenII > (7397) http://myriascreen.com/ > (7397) N1(C(C(C(C(C1c1ccccc1)C)(O)CCC)C)c1ccccc1)C > (7397) 1,3,5-trimethyl-2,6-diphenyl-4-propylpiperidin-4-ol > (7397) 2 > (7397) 3 > (7397) 3 > (7397) -5.68276357650757 > (7397) 6.51331472396851 > (7397) 1 > (7397) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -3.3500 0.2400 0.0000 C 0 0 0 0 0 0 -3.3500 -0.7200 0.0000 C 0 0 0 0 0 0 -2.5100 -1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 -0.7200 0.0000 C 0 0 0 0 0 0 -1.6700 0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 0.7200 0.0000 C 0 0 0 0 0 0 -0.8400 0.7200 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7200 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 N 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -2.1700 0.0000 C 0 0 0 0 0 0 2.5100 -2.1700 0.0000 C 0 0 0 0 0 0 2.5100 -1.2100 0.0000 C 0 0 0 0 0 0 1.6700 -0.7200 0.0000 S 0 0 0 0 0 0 3.3500 -0.7200 0.0000 Cl 0 0 0 0 0 0 -0.8400 1.6900 0.0000 C 0 0 0 0 0 0 -1.6700 2.1700 0.0000 O 0 0 0 0 0 0 0.0000 2.1700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 17 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 17 18 2 0 17 19 1 0 M END > (7398) R433098 > (7398) C14H8ClNO2S > (7398) 289.741760253906 > (7398) > (7398) 93 > (7398) F > (7398) 6 > (7398) MyriaScreenII > (7398) http://myriascreen.com/ > (7398) c1ccc2c(c1)c(cc(n2)c1ccc(s1)Cl)C(=O)O > (7398) 2-(5-chloro-2-thienyl)quinoline-4-carboxylic acid > (7398) 3 > (7398) 4 > (7398) 3 > (7398) -4.45708656311035 > (7398) 4.5081934928894 > (7398) 2 > (7398) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.5000 0.0000 O 0 0 0 0 0 0 0.0000 2.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 19 1 0 8 9 1 0 8 18 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 19 20 2 0 19 21 1 0 M END > (7399) R433306 > (7399) C18H15NO2 > (7399) 277.322631835938 > (7399) > (7399) 93 > (7399) G > (7399) 6 > (7399) MyriaScreenII > (7399) http://myriascreen.com/ > (7399) c1ccc2c(c1)c(c(c(n2)c1ccc(cc1)C)C)C(=O)O > (7399) 3-methyl-2-(4-methylphenyl)quinoline-4-carboxylic acid > (7399) 3 > (7399) 4 > (7399) 2 > (7399) -4.85219478607178 > (7399) 5.4390549659729 > (7399) 2 > (7399) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -2.5000 0.0000 O 0 0 0 0 0 0 3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 4.3300 -2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 2.5000 0.0000 O 0 0 0 0 0 0 -0.8700 2.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 20 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 18 19 1 0 20 21 2 0 20 22 1 0 M END > (7400) R433497 > (7400) C18H15NO3 > (7400) 293.322052001953 > (7400) > (7400) 93 > (7400) H > (7400) 6 > (7400) MyriaScreenII > (7400) http://myriascreen.com/ > (7400) c1ccc2c(c1)c(cc(n2)c1ccc(cc1)OCC)C(=O)O > (7400) 2-(4-ethoxyphenyl)quinoline-4-carboxylic acid > (7400) 4 > (7400) 4 > (7400) 3 > (7400) -4.68657445907593 > (7400) 4.77005767822266 > (7400) 3 > (7400) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 2.5800 -0.5100 0.0000 C 0 0 0 0 0 0 1.6300 -0.3500 0.0000 C 0 0 0 0 0 0 0.6500 -0.9600 0.0000 N 0 0 0 0 0 0 -0.3600 -0.3500 0.0000 C 0 0 0 0 0 0 -1.1500 -0.8600 0.0000 S 0 0 0 0 0 0 -1.9400 -0.3500 0.0000 C 0 0 0 0 0 0 -1.9400 0.4300 0.0000 N 0 0 0 0 0 0 -0.3600 0.4300 0.0000 N 0 0 0 0 0 0 -2.7800 -0.7500 0.0000 C 0 0 0 0 0 0 -3.7100 -0.3200 0.0000 C 0 0 0 0 0 0 -4.3400 -0.7800 0.0000 C 0 0 0 0 0 0 1.6100 0.5000 0.0000 O 0 0 0 0 0 0 2.5800 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0200 0.0000 C 0 0 0 0 0 0 4.3400 0.5000 0.0000 C 0 0 0 0 0 0 4.3400 -0.5100 0.0000 C 0 0 0 0 0 0 3.4600 -1.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 17 2 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 1 0 10 11 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (7401) ST064802 > (7401) C12H13N3OS > (7401) 247.320846557617 > (7401) > (7401) 93 > (7401) A > (7401) 7 > (7401) MyriaScreenII > (7401) http://myriascreen.com/ > (7401) c1(C(Nc2sc(CCC)nn2)=O)ccccc1 > (7401) phenyl-N-(5-propyl(1,3,4-thiadiazol-2-yl))carboxamide > (7401) 4 > (7401) 4 > (7401) 2 > (7401) -3.80327248573303 > (7401) 2.57119727134705 > (7401) 1 > (7401) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 0.4400 -1.2500 0.0000 N 0 0 0 0 0 0 1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 0.4200 0.7500 0.0000 C 0 0 0 0 0 0 0.4200 1.7500 0.0000 C 0 0 0 0 0 0 1.2900 2.2600 0.0000 O 0 0 0 0 0 0 -0.4400 2.2500 0.0000 O 0 0 0 0 0 0 2.1600 -1.2400 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2600 0.0000 C 0 0 0 0 0 0 -2.1600 -0.7600 0.0000 C 0 0 0 0 0 0 -2.1600 0.2400 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -1.2900 -2.2600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 14 2 0 2 3 1 0 2 11 2 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 M END > (7402) ST064948 > (7402) C11H8ClNO2 > (7402) 221.642761230469 > (7402) > (7402) 93 > (7402) B > (7402) 7 > (7402) MyriaScreenII > (7402) http://myriascreen.com/ > (7402) c12c(nc(C)cc1C(O)=O)c(ccc2)Cl > (7402) 8-chloro-2-methylquinoline-4-carboxylic acid > (7402) 3 > (7402) 4 > (7402) 2 > (7402) -3.72190284729004 > (7402) 3.0755078792572 > (7402) 2 > (7402) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.2300 -0.3200 0.0000 C 0 0 0 0 0 0 -1.1800 -0.0100 0.0000 C 0 0 0 0 0 0 -1.3900 0.9700 0.0000 C 0 0 0 0 0 0 -2.3300 1.2700 0.0000 C 0 0 0 0 0 0 -3.0800 0.6100 0.0000 C 0 0 0 0 0 0 -2.8700 -0.3800 0.0000 C 0 0 0 0 0 0 -1.9200 -0.6800 0.0000 C 0 0 0 0 0 0 -4.0300 0.9100 0.0000 F 0 0 0 0 0 0 0.5800 0.2700 0.0000 C 0 0 0 0 0 0 1.3900 -0.3200 0.0000 C 0 0 0 0 0 0 1.0800 -1.2700 0.0000 N 0 0 0 0 0 0 0.0800 -1.2700 0.0000 N 0 0 0 0 0 0 2.3400 -0.0100 0.0000 C 0 0 0 0 0 0 3.0800 -0.6800 0.0000 O 0 0 0 0 0 0 4.0300 -0.3700 0.0000 C 0 0 0 0 0 0 2.5500 0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 12 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 13 16 2 0 14 15 1 0 M END > (7403) ST064996 > (7403) C11H9FN2O2 > (7403) 220.203140258789 > (7403) > (7403) 93 > (7403) C > (7403) 7 > (7403) MyriaScreenII > (7403) http://myriascreen.com/ > (7403) c1(c2ccc(F)cc2)cc(C(OC)=O)n[nH]1 > (7403) methyl 5-(4-fluorophenyl)pyrazole-3-carboxylate > (7403) 4 > (7403) 4 > (7403) 2 > (7403) -3.48404312133789 > (7403) 2.45646858215332 > (7403) 2 > (7403) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.7100 0.7600 0.0000 C 0 0 0 0 0 0 -2.5600 0.2700 0.0000 C 0 0 0 0 0 0 -3.4200 0.7600 0.0000 C 0 0 0 0 0 0 -3.4400 1.7700 0.0000 C 0 0 0 0 0 0 -2.5600 2.2700 0.0000 C 0 0 0 0 0 0 -1.7000 1.7700 0.0000 C 0 0 0 0 0 0 -2.5600 -0.7400 0.0000 C 0 0 0 0 0 0 -3.4200 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8400 0.2600 0.0000 N 0 0 0 0 0 0 0.0300 0.7600 0.0000 C 0 0 0 0 0 0 0.9000 0.2600 0.0000 C 0 0 0 0 0 0 1.7700 0.7600 0.0000 N 0 0 0 0 0 0 2.6300 0.2600 0.0000 C 0 0 0 0 0 0 2.6300 -0.7400 0.0000 C 0 0 0 0 0 0 1.8300 -1.3100 0.0000 C 0 0 0 0 0 0 2.1300 -2.2700 0.0000 C 0 0 0 0 0 0 3.1300 -2.2700 0.0000 C 0 0 0 0 0 0 3.4400 -1.3100 0.0000 O 0 0 0 0 0 0 0.9000 -0.7500 0.0000 O 0 0 0 0 0 0 0.0300 1.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 20 2 0 11 12 1 0 11 19 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 18 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (7404) ST065071 > (7404) C15H20N2O3 > (7404) 276.335479736328 > (7404) > (7404) 93 > (7404) D > (7404) 7 > (7404) MyriaScreenII > (7404) http://myriascreen.com/ > (7404) c1(c(cccc1)CC)NC(C(NCC1CCCO1)=O)=O > (7404) N-(2-ethylphenyl)-N'-(oxolan-2-ylmethyl)ethane-1,2-diamide > (7404) 5 > (7404) 4 > (7404) 4 > (7404) -3.76052618026733 > (7404) 2.2498996257782 > (7404) 3 > (7404) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -3.3700 1.0300 0.0000 C 0 0 0 0 0 0 -3.3700 2.0300 0.0000 C 0 0 0 0 0 0 -2.5100 2.5300 0.0000 C 0 0 0 0 0 0 -1.6500 2.0400 0.0000 C 0 0 0 0 0 0 -1.6400 1.0300 0.0000 C 0 0 0 0 0 0 -2.5100 0.5300 0.0000 N 0 0 0 0 0 0 -0.7700 0.5300 0.0000 C 0 0 0 0 0 0 0.0900 1.0300 0.0000 N 0 0 0 0 0 0 0.9600 0.5400 0.0000 C 0 0 0 0 0 0 1.8200 1.0400 0.0000 C 0 0 0 0 0 0 2.6900 0.5500 0.0000 C 0 0 0 0 0 0 2.6900 -0.4500 0.0000 C 0 0 0 0 0 0 1.8200 -0.9500 0.0000 C 0 0 0 0 0 0 0.9600 -0.4500 0.0000 C 0 0 0 0 0 0 3.5600 -0.9400 0.0000 C 0 0 0 0 0 0 3.5600 -1.9400 0.0000 N 0 0 0 0 0 0 4.5200 -2.2500 0.0000 C 0 0 0 0 0 0 5.1100 -1.4400 0.0000 N 0 0 0 0 0 0 4.5200 -0.6300 0.0000 N 0 0 0 0 0 0 2.7500 -2.5300 0.0000 C 0 0 0 0 0 0 -0.7700 -0.4700 0.0000 O 0 0 0 0 0 0 -4.2400 2.5200 0.0000 C 0 0 0 0 0 0 -5.1000 2.0200 0.0000 C 0 0 0 0 0 0 -5.1100 1.0200 0.0000 C 0 0 0 0 0 0 -4.2400 0.5200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 25 2 0 2 3 1 0 2 22 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 21 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 15 19 2 0 16 17 1 0 16 20 1 0 17 18 2 0 18 19 1 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (7405) ST065141 > (7405) C19H15N5O > (7405) 329.361206054688 > (7405) > (7405) 93 > (7405) E > (7405) 7 > (7405) MyriaScreenII > (7405) http://myriascreen.com/ > (7405) c12c(ccc(n1)C(Nc1ccc(c3n(cnn3)C)cc1)=O)cccc2 > (7405) N-[4-(4-methyl(1,2,4-triazol-3-yl))phenyl]-2-quinolylcarboxamide > (7405) 6 > (7405) 4 > (7405) 1 > (7405) -4.40804195404053 > (7405) 2.922114610672 > (7405) 1 > (7405) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7200 0.0000 0.0000 C 0 0 0 0 0 0 -1.7200 0.9900 0.0000 C 0 0 0 0 0 0 -2.6000 1.5100 0.0000 N 0 0 0 0 0 0 -0.8600 1.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.9900 0.0000 C 0 0 0 0 0 0 1.7400 0.0000 0.0000 N 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 1.7400 0.9900 0.0000 C 0 0 0 0 0 0 0.8700 -1.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 12 2 0 2 3 1 0 2 8 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 9 10 1 0 9 11 1 0 M END > (7406) ST065372 > (7406) C9H12N2O > (7406) 164.207153320313 > (7406) > (7406) 93 > (7406) F > (7406) 7 > (7406) MyriaScreenII > (7406) http://myriascreen.com/ > (7406) C(c1ccc(cc1)N)(N(C)C)=O > (7406) (4-aminophenyl)-N,N-dimethylcarboxamide > (7406) 3 > (7406) 4 > (7406) 0 > (7406) -2.80547022819519 > (7406) 0.470222264528275 > (7406) 1 > (7406) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.0700 -1.3400 0.0000 C 0 0 0 0 0 0 0.5400 -0.5300 0.0000 C 0 0 0 0 0 0 0.1300 0.3800 0.0000 N 0 0 0 0 0 0 0.7300 1.1800 0.0000 C 0 0 0 0 0 0 1.7200 1.0700 0.0000 C 0 0 0 0 0 0 2.3000 1.8800 0.0000 C 0 0 0 0 0 0 1.8800 2.7900 0.0000 C 0 0 0 0 0 0 0.8900 2.9000 0.0000 C 0 0 0 0 0 0 0.3200 2.0900 0.0000 C 0 0 0 0 0 0 1.5400 -0.7300 0.0000 O 0 0 0 0 0 0 0.2600 -2.2900 0.0000 C 0 0 0 0 0 0 -0.5600 -2.9000 0.0000 O 0 0 0 0 0 0 -1.3600 -2.3100 0.0000 C 0 0 0 0 0 0 -1.0400 -1.3400 0.0000 C 0 0 0 0 0 0 -2.3000 -2.5700 0.0000 C 0 0 0 0 0 0 1.2200 -2.5700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 14 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > (7407) ST065393 > (7407) C13H13NO2 > (7407) 215.251754760742 > (7407) > (7407) 93 > (7407) G > (7407) 7 > (7407) MyriaScreenII > (7407) http://myriascreen.com/ > (7407) c1(C(Nc2ccccc2)=O)c(oc(c1)C)C > (7407) (2,5-dimethyl(3-furyl))-N-benzamide > (7407) 3 > (7407) 4 > (7407) 1 > (7407) -3.81989359855652 > (7407) 3.09008049964905 > (7407) 2 > (7407) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.4900 1.2700 0.0000 C 0 0 0 0 0 0 0.3800 0.7700 0.0000 N 0 0 0 0 0 0 0.3800 -0.2300 0.0000 C 0 0 0 0 0 0 1.2400 -0.7300 0.0000 C 0 0 0 0 0 0 2.1100 -0.2300 0.0000 C 0 0 0 0 0 0 2.9700 -0.7300 0.0000 C 0 0 0 0 0 0 2.9700 -1.7300 0.0000 C 0 0 0 0 0 0 3.8400 -2.2300 0.0000 C 0 0 0 0 0 0 2.1100 -2.2300 0.0000 C 0 0 0 0 0 0 1.2400 -1.7300 0.0000 C 0 0 0 0 0 0 -0.4900 -0.7300 0.0000 O 0 0 0 0 0 0 -1.3000 0.6900 0.0000 S 0 0 0 0 0 0 -2.1100 1.2700 0.0000 C 0 0 0 0 0 0 -2.9700 0.7700 0.0000 C 0 0 0 0 0 0 -2.9700 -0.2300 0.0000 C 0 0 0 0 0 0 -3.8400 -0.7300 0.0000 C 0 0 0 0 0 0 -1.8000 2.2300 0.0000 N 0 0 0 0 0 0 -0.8000 2.2300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 18 2 0 2 3 1 0 3 4 1 0 3 11 2 0 4 5 2 0 4 10 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 1 0 17 18 1 0 M END > (7408) ST065446 > (7408) C13H15N3OS > (7408) 261.347717285156 > (7408) > (7408) 93 > (7408) H > (7408) 7 > (7408) MyriaScreenII > (7408) http://myriascreen.com/ > (7408) c1(nnc(s1)CCC)NC(c1ccc(cc1)C)=O > (7408) (4-methylphenyl)-N-(5-propyl(1,3,4-thiadiazol-2-yl))carboxamide > (7408) 4 > (7408) 4 > (7408) 2 > (7408) -4.02986335754395 > (7408) 3.055579662323 > (7408) 1 > (7408) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.1000 1.2600 0.0000 C 0 0 0 0 0 0 -0.2400 1.7400 0.0000 N 0 0 0 0 0 0 0.6200 1.2400 0.0000 C 0 0 0 0 0 0 1.4800 1.7300 0.0000 C 0 0 0 0 0 0 2.3400 1.2400 0.0000 C 0 0 0 0 0 0 2.3400 0.2300 0.0000 C 0 0 0 0 0 0 3.2000 -0.2800 0.0000 C 0 0 0 0 0 0 4.0700 0.2100 0.0000 O 0 0 0 0 0 0 3.1900 -1.2800 0.0000 O 0 0 0 0 0 0 2.3100 -1.7700 0.0000 C 0 0 0 0 0 0 1.4700 -0.2700 0.0000 C 0 0 0 0 0 0 0.6100 0.2400 0.0000 C 0 0 0 0 0 0 -1.1100 0.2500 0.0000 O 0 0 0 0 0 0 -1.9600 1.7700 0.0000 C 0 0 0 0 0 0 -2.8400 1.2700 0.0000 C 0 0 0 0 0 0 -3.8000 1.5400 0.0000 C 0 0 0 0 0 0 -4.0700 0.5700 0.0000 C 0 0 0 0 0 0 -3.1100 0.3000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 1 0 3 4 1 0 3 12 2 0 4 5 2 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 7 9 1 0 9 10 1 0 11 12 1 0 14 15 1 0 15 16 1 0 15 18 1 0 16 17 1 0 17 18 1 0 M END > (7409) ST065474 > (7409) C14H17NO3 > (7409) 247.293914794922 > (7409) > (7409) 93 > (7409) A > (7409) 8 > (7409) MyriaScreenII > (7409) http://myriascreen.com/ > (7409) C(Nc1ccc(C(=O)OC)cc1)(=O)CC1CCC1 > (7409) methyl 4-(2-cyclobutylacetylamino)benzoate > (7409) 4 > (7409) 4 > (7409) 3 > (7409) -4.06817865371704 > (7409) 3.52783250808716 > (7409) 3 > (7409) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.7300 -2.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -1.4800 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -3.0100 0.0000 O 0 0 0 0 0 0 0.8900 -1.4800 0.0000 N 0 0 0 0 0 0 0.8900 -0.5100 0.0000 C 0 0 0 0 0 0 1.7400 0.0100 0.0000 C 0 0 0 0 0 0 1.7400 0.9900 0.0000 O 0 0 0 0 0 0 2.6000 1.5100 0.0000 C 0 0 0 0 0 0 2.6000 2.4900 0.0000 C 0 0 0 0 0 0 1.7100 3.0100 0.0000 C 0 0 0 0 0 0 3.4500 3.0100 0.0000 C 0 0 0 0 0 0 4.3200 2.4900 0.0000 C 0 0 0 0 0 0 4.3200 1.5100 0.0000 C 0 0 0 0 0 0 3.4500 0.9900 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5100 0.0000 C 0 0 0 0 0 0 -1.7300 0.0100 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 -2.6000 -1.4800 0.0000 C 0 0 0 0 0 0 -3.4500 -2.0000 0.0000 C 0 0 0 0 0 0 -4.3200 -1.4800 0.0000 C 0 0 0 0 0 0 -4.3200 -0.5100 0.0000 C 0 0 0 0 0 0 -3.4500 0.0100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 15 2 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (7410) ST065483 > (7410) C19H18N2O2 > (7410) 306.364196777344 > (7410) > (7410) 93 > (7410) B > (7410) 8 > (7410) MyriaScreenII > (7410) http://myriascreen.com/ > (7410) n1c(C(=O)NCCOc2c(C)cccc2)ccc2c1cccc2 > (7410) N-[2-(2-methylphenoxy)ethyl]-2-quinolylcarboxamide > (7410) 4 > (7410) 4 > (7410) 5 > (7410) -4.70243835449219 > (7410) 4.16508340835571 > (7410) 2 > (7410) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 1.8100 1.7700 0.0000 C 0 0 0 0 0 0 1.8100 0.7900 0.0000 N 0 0 0 0 0 0 0.8600 0.4600 0.0000 N 0 0 0 0 0 0 0.2700 1.3100 0.0000 C 0 0 0 0 0 0 0.9200 2.1000 0.0000 C 0 0 0 0 0 0 -0.7200 1.3100 0.0000 C 0 0 0 0 0 0 0.4300 -0.4200 0.0000 C 0 0 0 0 0 0 -0.6000 -0.4900 0.0000 C 0 0 0 0 0 0 -1.0800 -1.4000 0.0000 C 0 0 0 0 0 0 -2.0300 -1.4400 0.0000 C 0 0 0 0 0 0 -2.4600 -2.3400 0.0000 C 0 0 0 0 0 0 -1.8900 -3.1700 0.0000 O 0 0 0 0 0 0 -3.4300 -2.3400 0.0000 O 0 0 0 0 0 0 -2.5900 -0.5700 0.0000 C 0 0 0 0 0 0 -2.1400 0.3000 0.0000 C 0 0 0 0 0 0 -1.1200 0.3600 0.0000 C 0 0 0 0 0 0 2.6400 2.3400 0.0000 C 0 0 0 0 0 0 3.2000 1.4800 0.0000 F 0 0 0 0 0 0 2.1000 3.1600 0.0000 F 0 0 0 0 0 0 3.4900 2.8600 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 2 0 8 16 1 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 2 0 11 13 1 0 14 15 1 0 15 16 2 0 17 18 1 0 17 19 1 0 17 20 1 0 M END > (7411) ST065578 > (7411) C13H11F3N2O2 > (7411) 284.237823486328 > (7411) > (7411) 93 > (7411) C > (7411) 8 > (7411) MyriaScreenII > (7411) http://myriascreen.com/ > (7411) c1(nn(Cc2cc(C(=O)O)ccc2)c(c1)C)C(F)(F)F > (7411) 3-{[5-methyl-3-(trifluoromethyl)pyrazolyl]methyl}benzoic acid > (7411) 4 > (7411) 4 > (7411) 4 > (7411) -4.09820413589478 > (7411) 3.92694902420044 > (7411) 2 > (7411) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.5400 0.0000 N 0 0 0 0 0 0 -1.6000 0.4200 0.0000 N 0 0 0 0 0 0 -2.6100 0.3800 0.0000 C 0 0 0 0 0 0 -2.8500 -0.5600 0.0000 C 0 0 0 0 0 0 -2.0500 -1.1200 0.0000 C 0 0 0 0 0 0 -2.0400 -2.1100 0.0000 C 0 0 0 0 0 0 -3.2800 1.1800 0.0000 N 0 0 0 0 0 0 -0.3300 -0.9100 0.0000 C 0 0 0 0 0 0 0.4300 -0.2900 0.0000 C 0 0 0 0 0 0 1.3900 -0.6400 0.0000 C 0 0 0 0 0 0 2.1700 -0.0200 0.0000 C 0 0 0 0 0 0 3.1000 -0.3800 0.0000 C 0 0 0 0 0 0 3.9100 0.2500 0.0000 O 0 0 0 0 0 0 3.1600 -1.3400 0.0000 O 0 0 0 0 0 0 2.0000 0.9900 0.0000 C 0 0 0 0 0 0 1.0700 1.3400 0.0000 C 0 0 0 0 0 0 0.2700 0.7100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 8 9 1 0 9 10 2 0 9 17 1 0 10 11 1 0 11 12 1 0 11 15 2 0 12 13 2 0 12 14 1 0 15 16 1 0 16 17 2 0 M END > (7412) ST065607 > (7412) C12H13N3O2 > (7412) 231.254241943359 > (7412) > (7412) 93 > (7412) D > (7412) 8 > (7412) MyriaScreenII > (7412) http://myriascreen.com/ > (7412) n1(nc(N)cc1C)Cc1cc(C(=O)O)ccc1 > (7412) 3-[(3-amino-5-methylpyrazolyl)methyl]benzoic acid > (7412) 5 > (7412) 4 > (7412) 4 > (7412) -3.77862572669983 > (7412) 3.35019040107727 > (7412) 2 > (7412) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.6100 0.4800 0.0000 C 0 0 0 0 0 0 1.5400 0.1000 0.0000 S 0 0 0 0 0 0 2.1600 0.8900 0.0000 C 0 0 0 0 0 0 1.5900 1.7200 0.0000 N 0 0 0 0 0 0 0.6500 1.4400 0.0000 N 0 0 0 0 0 0 3.1800 0.8600 0.0000 C 0 0 0 0 0 0 3.7000 1.7200 0.0000 O 0 0 0 0 0 0 4.7100 1.6900 0.0000 C 0 0 0 0 0 0 5.2200 2.5400 0.0000 C 0 0 0 0 0 0 -0.2400 -0.0600 0.0000 N 0 0 0 0 0 0 -1.2300 -0.0600 0.0000 C 0 0 0 0 0 0 -2.0200 -0.7600 0.0000 C 0 0 0 0 0 0 -1.9200 -1.7500 0.0000 C 0 0 0 0 0 0 -2.7600 -2.3700 0.0000 C 0 0 0 0 0 0 -3.6300 -1.9700 0.0000 C 0 0 0 0 0 0 -3.7900 -0.9100 0.0000 C 0 0 0 0 0 0 -2.9600 -0.3000 0.0000 C 0 0 0 0 0 0 -4.2600 -2.5400 0.0000 O 0 0 0 0 0 0 -5.2200 -2.2600 0.0000 C 0 0 0 0 0 0 -1.5900 0.8200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 10 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 20 2 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 18 19 1 0 M END > (7413) ST065668 > (7413) C13H15N3O3S > (7413) 293.346527099609 > (7413) > (7413) 93 > (7413) E > (7413) 8 > (7413) MyriaScreenII > (7413) http://myriascreen.com/ > (7413) c1(sc(COCC)nn1)NC(c1ccc(cc1)OC)=O > (7413) N-[5-(ethoxymethyl)(1,3,4-thiadiazol-2-yl)](4-methoxyphenyl)carboxamide > (7413) 6 > (7413) 4 > (7413) 3 > (7413) -3.52862811088562 > (7413) 1.08440315723419 > (7413) 3 > (7413) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.0200 0.0000 C 0 0 0 0 0 0 -2.1700 0.4800 0.0000 C 0 0 0 0 0 0 -2.1700 1.4800 0.0000 C 0 0 0 0 0 0 -1.3000 1.9800 0.0000 C 0 0 0 0 0 0 -0.4300 1.4800 0.0000 C 0 0 0 0 0 0 -0.4300 0.4800 0.0000 C 0 0 0 0 0 0 0.4300 -0.0200 0.0000 N 0 0 0 0 0 0 1.3000 0.4800 0.0000 C 0 0 0 0 0 0 1.3000 1.4800 0.0000 C 0 0 0 0 0 0 0.4900 2.0700 0.0000 C 0 0 0 0 0 0 0.8000 3.0200 0.0000 C 0 0 0 0 0 0 1.8000 3.0200 0.0000 C 0 0 0 0 0 0 2.1100 2.0700 0.0000 O 0 0 0 0 0 0 2.1700 -0.0200 0.0000 O 0 0 0 0 0 0 -1.3000 -1.0200 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5200 0.0000 N 0 0 0 0 0 0 -3.0300 -1.0200 0.0000 C 0 0 0 0 0 0 -3.9000 -1.5200 0.0000 C 0 0 0 0 0 0 -3.9000 -2.5200 0.0000 C 0 0 0 0 0 0 -3.0300 -3.0200 0.0000 C 0 0 0 0 0 0 -2.1700 -2.5200 0.0000 C 0 0 0 0 0 0 -1.3000 -3.0200 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 15 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 1 0 15 23 2 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (7414) ST065709 > (7414) C18H20N2O3 > (7414) 312.368469238281 > (7414) > (7414) 93 > (7414) F > (7414) 8 > (7414) MyriaScreenII > (7414) http://myriascreen.com/ > (7414) c1(ccccc1NC(=O)c1ccco1)C(=O)N1CCCCC1C > (7414) 2-furyl-N-{2-[(2-methylpiperidyl)carbonyl]phenyl}carboxamide > (7414) 5 > (7414) 4 > (7414) 2 > (7414) -4.32081699371338 > (7414) 3.18997168540955 > (7414) 3 > (7414) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.8400 2.9300 0.0000 C 0 0 0 0 0 0 -0.8400 2.9300 0.0000 O 0 0 0 0 0 0 -0.3400 2.0700 0.0000 C 0 0 0 0 0 0 0.6600 2.0700 0.0000 C 0 0 0 0 0 0 1.1600 1.2000 0.0000 C 0 0 0 0 0 0 0.6600 0.3400 0.0000 C 0 0 0 0 0 0 1.1600 -0.5300 0.0000 C 0 0 0 0 0 0 0.6600 -1.4000 0.0000 C 0 0 0 0 0 0 0.9700 -2.3500 0.0000 C 0 0 0 0 0 0 1.8400 -2.8500 0.0000 O 0 0 0 0 0 0 0.1600 -2.9300 0.0000 O 0 0 0 0 0 0 -0.6500 -2.3500 0.0000 N 0 0 0 0 0 0 -0.3400 -1.4000 0.0000 C 0 0 0 0 0 0 -0.8400 -0.5300 0.0000 C 0 0 0 0 0 0 -0.3400 0.3400 0.0000 C 0 0 0 0 0 0 -0.8400 1.2000 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 16 2 0 4 5 2 0 5 6 1 0 6 7 1 0 6 15 2 0 7 8 2 0 8 9 1 0 8 13 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 M END > (7415) ST065711 > (7415) C12H11NO3 > (7415) 217.224273681641 > (7415) > (7415) 93 > (7415) G > (7415) 8 > (7415) MyriaScreenII > (7415) http://myriascreen.com/ > (7415) COc1ccc(cc1)/C=C1\C(ON=C1C)=O > (7415) 4-[(4-methoxyphenyl)methylene]-3-methylisoxazol-5-one > (7415) 4 > (7415) 4 > (7415) 0 > (7415) -3.6768012046814 > (7415) 2.50545859336853 > (7415) 3 > (7415) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.2400 2.5000 0.0000 C 0 0 0 0 0 0 -2.2400 1.5000 0.0000 C 0 0 0 0 0 0 -1.3800 1.0000 0.0000 C 0 0 0 0 0 0 -0.5100 1.5000 0.0000 C 0 0 0 0 0 0 -0.5100 2.5000 0.0000 C 0 0 0 0 0 0 -1.3800 3.0000 0.0000 C 0 0 0 0 0 0 0.3500 3.0000 0.0000 N 0 0 0 0 0 0 1.2200 2.5000 0.0000 C 0 0 0 0 0 0 1.2200 1.5000 0.0000 C 0 0 0 0 0 0 0.3500 1.0000 0.0000 C 0 0 0 0 0 0 0.3500 0.0000 0.0000 C 0 0 0 0 0 0 -0.5200 -0.5000 0.0000 C 0 0 0 0 0 0 -0.5200 -1.4900 0.0000 C 0 0 0 0 0 0 0.3500 -2.0000 0.0000 C 0 0 0 0 0 0 1.2200 -1.4900 0.0000 C 0 0 0 0 0 0 1.2100 -0.4900 0.0000 C 0 0 0 0 0 0 0.3500 -3.0000 0.0000 O 0 0 0 0 0 0 -0.5200 -3.5000 0.0000 C 0 0 0 0 0 0 2.0900 1.0000 0.0000 C 0 0 0 0 0 0 2.0900 0.0000 0.0000 O 0 0 0 0 0 0 2.9500 -0.5000 0.0000 C 0 0 0 0 0 0 2.9500 -1.5000 0.0000 C 0 0 0 0 0 0 2.9500 1.5000 0.0000 O 0 0 0 0 0 0 2.0800 3.0000 0.0000 C 0 0 0 0 0 0 -1.3800 0.0000 0.0000 O 0 0 0 0 0 0 -2.2400 3.5000 0.0000 C 0 0 0 0 0 0 -2.9500 1.7900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 26 1 0 1 27 1 0 2 3 1 0 3 4 1 0 3 25 2 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 24 1 0 9 10 1 0 9 19 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 1 0 M END > (7416) ST065714 > (7416) C22H27NO4 > (7416) 369.460723876953 > (7416) > (7416) 93 > (7416) H > (7416) 8 > (7416) MyriaScreenII > (7416) http://myriascreen.com/ > (7416) C1(CC=2NC(=C(C(OCC)=O)C(C2C(C1)=O)c1ccc(cc1)OC)C)(C)C > (7416) ethyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline- 3-carboxylate > (7416) 5 > (7416) 4 > (7416) 3 > (7416) -5.20577001571655 > (7416) 5.09995317459106 > (7416) 4 > (7416) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.7300 -0.2300 0.0000 C 0 0 0 0 0 0 -2.6100 0.2300 0.0000 C 0 0 0 0 0 0 -3.4800 -0.2300 0.0000 C 0 0 0 0 0 0 -3.4800 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6100 -1.7600 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -4.3400 -1.7600 0.0000 C 0 0 0 0 0 0 -5.2200 -1.2500 0.0000 C 0 0 0 0 0 0 -5.2200 -0.2300 0.0000 C 0 0 0 0 0 0 -4.3400 0.2300 0.0000 C 0 0 0 0 0 0 -2.6100 1.2600 0.0000 O 0 0 0 0 0 0 -3.4800 1.7600 0.0000 C 0 0 0 0 0 0 -0.8500 0.2700 0.0000 C 0 0 0 0 0 0 -0.8500 1.2600 0.0000 O 0 0 0 0 0 0 0.0000 -0.2300 0.0000 N 0 0 0 0 0 0 0.8800 0.2700 0.0000 C 0 0 0 0 0 0 1.7600 -0.2300 0.0000 C 0 0 0 0 0 0 2.6400 0.2300 0.0000 O 0 0 0 0 0 0 3.4900 -0.2700 0.0000 C 0 0 0 0 0 0 4.3700 0.1900 0.0000 C 0 0 0 0 0 0 5.2200 -0.3200 0.0000 C 0 0 0 0 0 0 5.2100 -1.2800 0.0000 C 0 0 0 0 0 0 4.3100 -1.7600 0.0000 C 0 0 0 0 0 0 3.4900 -1.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (7417) ST065723 > (7417) C20H19NO3 > (7417) 321.375793457031 > (7417) > (7417) 93 > (7417) A > (7417) 9 > (7417) MyriaScreenII > (7417) http://myriascreen.com/ > (7417) c1(c(c2ccccc2cc1)OC)C(=O)NCCOc1ccccc1 > (7417) (1-methoxy(2-naphthyl))-N-(2-phenoxyethyl)carboxamide > (7417) 4 > (7417) 4 > (7417) 5 > (7417) -5.04480981826782 > (7417) 5.13620042800903 > (7417) 3 > (7417) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.7300 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8600 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 3.0000 0.0000 N 0 0 0 0 0 0 -0.8600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -3.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.4900 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0.8600 -0.9900 0.0000 C 0 0 0 0 0 0 1.7300 -1.4900 0.0000 O 0 0 0 0 0 0 0.8600 0.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 M END > (7418) ST065728 > (7418) C13H11NO2 > (7418) 213.235885620117 > (7418) > (7418) 93 > (7418) B > (7418) 9 > (7418) MyriaScreenII > (7418) http://myriascreen.com/ > (7418) c1c(ccc(c1)c1c(cccc1)C(O)=O)N > (7418) 2-(4-aminophenyl)benzoic acid > (7418) 3 > (7418) 4 > (7418) 2 > (7418) -3.70479416847229 > (7418) 3.27521753311157 > (7418) 2 > (7418) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.8800 -2.7300 0.0000 N 0 0 0 0 0 0 0.8700 -1.7400 0.0000 C 0 0 0 0 0 0 1.7300 -1.2200 0.0000 C 0 0 0 0 0 0 2.5900 -1.7100 0.0000 O 0 0 0 0 0 0 1.7300 -0.2200 0.0000 N 0 0 0 0 0 0 0.8700 0.2700 0.0000 C 0 0 0 0 0 0 0.8700 1.2800 0.0000 C 0 0 0 0 0 0 0.0200 1.7900 0.0000 C 0 0 0 0 0 0 0.0100 2.7800 0.0000 C 0 0 0 0 0 0 -0.8200 3.3000 0.0000 C 0 0 0 0 0 0 -0.8400 4.2900 0.0000 C 0 0 0 0 0 0 -1.6900 4.8100 0.0000 C 0 0 0 0 0 0 -2.5600 4.2900 0.0000 C 0 0 0 0 0 0 -2.5900 3.3000 0.0000 C 0 0 0 0 0 0 -1.6900 2.7800 0.0000 C 0 0 0 0 0 0 -0.0500 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8500 -1.7900 0.0000 C 0 0 0 0 0 0 -0.8400 -2.7700 0.0000 C 0 0 0 0 0 0 0.0700 -3.2600 0.0000 C 0 0 0 0 0 0 0.0800 -4.2500 0.0000 C 0 0 0 0 0 0 -0.7500 -4.8100 0.0000 C 0 0 0 0 0 0 -1.6700 -4.3200 0.0000 C 0 0 0 0 0 0 -1.6700 -3.3100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 19 2 0 2 3 1 0 2 16 2 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (7419) ST065752 > (7419) C20H20N2O > (7419) 304.391693115234 > (7419) > (7419) 93 > (7419) C > (7419) 9 > (7419) MyriaScreenII > (7419) http://myriascreen.com/ > (7419) n1c(C(=O)NCCCCc2ccccc2)ccc2c1cccc2 > (7419) N-(4-phenylbutyl)-2-quinolylcarboxamide > (7419) 3 > (7419) 4 > (7419) 5 > (7419) -4.9619026184082 > (7419) 4.85603904724121 > (7419) 1 > (7419) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -0.4200 1.4500 0.0000 C 0 0 0 0 0 0 -1.3000 0.9600 0.0000 C 0 0 0 0 0 0 -2.1700 1.4900 0.0000 C 0 0 0 0 0 0 -3.0500 1.0000 0.0000 C 0 0 0 0 0 0 -3.0800 0.0100 0.0000 C 0 0 0 0 0 0 -3.9400 -0.4700 0.0000 C 0 0 0 0 0 0 -4.8200 0.0700 0.0000 C 0 0 0 0 0 0 -4.7900 1.0600 0.0000 C 0 0 0 0 0 0 -3.9200 1.5300 0.0000 C 0 0 0 0 0 0 -5.7000 -0.4300 0.0000 O 0 0 0 0 0 0 -1.3200 -0.0300 0.0000 C 0 0 0 0 0 0 -2.1900 -0.5100 0.0000 C 0 0 0 0 0 0 -2.2200 -1.5000 0.0000 C 0 0 0 0 0 0 -1.3700 -2.0100 0.0000 C 0 0 0 0 0 0 -0.5000 -1.5400 0.0000 C 0 0 0 0 0 0 -0.4800 -0.5500 0.0000 C 0 0 0 0 0 0 0.4400 0.9600 0.0000 N 0 0 0 0 0 0 0.4400 -0.0300 0.0000 C 0 0 0 0 0 0 1.2900 -0.5300 0.0000 C 0 0 0 0 0 0 2.1500 -0.0300 0.0000 C 0 0 0 0 0 0 3.0100 -0.5300 0.0000 C 0 0 0 0 0 0 3.0100 -1.5500 0.0000 C 0 0 0 0 0 0 3.8900 -2.0500 0.0000 C 0 0 0 0 0 0 3.3600 -2.9300 0.0000 C 0 0 0 0 0 0 4.7700 -2.5700 0.0000 C 0 0 0 0 0 0 4.3900 -1.1900 0.0000 C 0 0 0 0 0 0 2.1500 -2.0500 0.0000 C 0 0 0 0 0 0 1.2900 -1.5500 0.0000 C 0 0 0 0 0 0 -0.4200 2.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 29 2 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 28 2 0 20 21 2 0 21 22 1 0 22 23 1 0 22 27 2 0 23 24 1 0 23 25 1 0 23 26 1 0 27 28 1 0 M END > (7420) ST065758 > (7420) C26H29NO2 > (7420) 387.521789550781 > (7420) > (7420) 93 > (7420) D > (7420) 9 > (7420) MyriaScreenII > (7420) http://myriascreen.com/ > (7420) C(C(Cc1ccc(cc1)O)c1ccccc1)(NCc1ccc(C(C)(C)C)cc1)=O > (7420) N-{[4-(tert-butyl)phenyl]methyl}-3-(4-hydroxyphenyl)-2-phenylpropanamide > (7420) 3 > (7420) 3 > (7420) 4 > (7420) -6.26355218887329 > (7420) 8.29285907745361 > (7420) 2 > (7420) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.3400 2.8000 0.0000 C 0 0 0 0 0 0 0.9300 2.0200 0.0000 N 0 0 0 0 0 0 0.3400 1.1900 0.0000 C 0 0 0 0 0 0 -0.5900 1.5100 0.0000 C 0 0 0 0 0 0 -0.5900 2.5200 0.0000 S 0 0 0 0 0 0 -1.4500 1.0000 0.0000 C 0 0 0 0 0 0 -1.4500 0.0300 0.0000 N 0 0 0 0 0 0 -0.5900 -0.4800 0.0000 C 0 0 0 0 0 0 -0.5900 -1.5000 0.0000 C 0 0 0 0 0 0 -1.4500 -1.9600 0.0000 C 0 0 0 0 0 0 -2.3200 -1.5000 0.0000 C 0 0 0 0 0 0 -2.3200 -0.4800 0.0000 C 0 0 0 0 0 0 -1.4500 -2.9800 0.0000 C 0 0 0 0 0 0 -2.3200 -3.4900 0.0000 C 0 0 0 0 0 0 -2.3200 -4.4700 0.0000 C 0 0 0 0 0 0 -1.4500 -4.9800 0.0000 C 0 0 0 0 0 0 -0.5900 -4.4700 0.0000 C 0 0 0 0 0 0 -0.5900 -3.4900 0.0000 C 0 0 0 0 0 0 0.6500 3.7800 0.0000 N 0 0 0 0 0 0 1.6400 4.0100 0.0000 C 0 0 0 0 0 0 2.3200 3.2700 0.0000 O 0 0 0 0 0 0 1.9500 4.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 20 21 2 0 20 22 1 0 M END > (7421) ST065769 > (7421) C17H21N3OS > (7421) 315.439361572266 > (7421) > (7421) 93 > (7421) E > (7421) 9 > (7421) MyriaScreenII > (7421) http://myriascreen.com/ > (7421) c1(ncc(s1)CN1CCC(CC1)c1ccccc1)NC(=O)C > (7421) N-{5-[(4-phenylpiperidyl)methyl]-1,3-thiazol-2-yl}acetamide > (7421) 4 > (7421) 4 > (7421) 1 > (7421) -4.33191680908203 > (7421) 2.942058801651 > (7421) 1 > (7421) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.1300 0.0700 0.0000 C 0 0 0 0 0 0 -0.3400 -0.8500 0.0000 N 0 0 0 0 0 0 -1.3500 -0.6700 0.0000 C 0 0 0 0 0 0 -1.5100 0.3000 0.0000 C 0 0 0 0 0 0 -0.5800 0.7200 0.0000 S 0 0 0 0 0 0 -2.0300 -1.4100 0.0000 C 0 0 0 0 0 0 -3.0200 -1.2200 0.0000 C 0 0 0 0 0 0 -3.7000 -1.9600 0.0000 C 0 0 0 0 0 0 -3.3600 -2.8900 0.0000 C 0 0 0 0 0 0 -2.4000 -3.1200 0.0000 C 0 0 0 0 0 0 -1.7200 -2.3800 0.0000 C 0 0 0 0 0 0 1.1100 0.2500 0.0000 N 0 0 0 0 0 0 1.4500 1.1800 0.0000 C 0 0 0 0 0 0 2.4000 1.4100 0.0000 C 0 0 0 0 0 0 2.7100 2.3800 0.0000 C 0 0 0 0 0 0 3.7000 2.5600 0.0000 O 0 0 0 0 0 0 2.0300 3.1200 0.0000 N 0 0 0 0 0 0 3.0800 0.6200 0.0000 C 0 0 0 0 0 0 2.7400 -0.3000 0.0000 C 0 0 0 0 0 0 1.7900 -0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 12 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 17 1 0 18 19 1 0 19 20 1 0 M END > (7422) ST065776 > (7422) C15H17N3OS > (7422) 287.385589599609 > (7422) > (7422) 93 > (7422) F > (7422) 9 > (7422) MyriaScreenII > (7422) http://myriascreen.com/ > (7422) c1(nc(c2ccccc2)cs1)N1CC(C(=O)N)CCC1 > (7422) 1-(4-phenyl-1,3-thiazol-2-yl)piperidine-3-carboxamide > (7422) 4 > (7422) 4 > (7422) 1 > (7422) -3.87266206741333 > (7422) 2.31200098991394 > (7422) 1 > (7422) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 30 0 0 0 0 0 0 0 0999 V2000 0.9400 5.9800 0.0000 C 0 0 0 0 0 0 1.1200 5.0900 0.0000 C 0 0 0 0 0 0 2.0500 4.7800 0.0000 N 0 0 0 0 0 0 2.2500 3.8000 0.0000 C 0 0 0 0 0 0 1.5100 3.1400 0.0000 C 0 0 0 0 0 0 1.7000 2.1600 0.0000 C 0 0 0 0 0 0 2.6500 1.8400 0.0000 C 0 0 0 0 0 0 2.8500 0.8700 0.0000 C 0 0 0 0 0 0 3.3600 0.0000 0.0000 C 0 0 0 0 0 0 2.8700 -0.8700 0.0000 C 0 0 0 0 0 0 3.3900 -1.7500 0.0000 C 0 0 0 0 0 0 4.3800 -1.7200 0.0000 N 0 0 0 0 0 0 4.8700 -0.8500 0.0000 C 0 0 0 0 0 0 4.3400 -0.0100 0.0000 C 0 0 0 0 0 0 3.3900 2.5000 0.0000 C 0 0 0 0 0 0 3.1900 3.4800 0.0000 C 0 0 0 0 0 0 0.4400 4.4800 0.0000 O 0 0 0 0 0 0 -0.1800 5.7500 0.0000 C 0 0 0 0 0 0 -0.6800 6.5500 0.0000 C 0 0 0 0 0 0 -0.1500 7.1200 0.0000 C 0 0 0 0 0 0 1.2900 7.2700 0.0000 C 0 0 0 0 0 0 1.6600 6.2700 0.0000 C 0 0 0 0 0 0 1.4000 8.4600 0.0000 C 0 0 0 0 0 0 0.6800 7.6200 0.0000 C 0 0 0 0 0 0 1.1200 6.9100 0.0000 C 0 0 0 0 0 0 -0.3700 7.4100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 22 1 0 1 25 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 15 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 2 0 18 19 1 0 19 20 1 0 19 26 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 M END > (7423) ST065786 > (7423) C23H26N2O > (7423) 346.472320556641 > (7423) > (7423) 93 > (7423) G > (7423) 9 > (7423) MyriaScreenII > (7423) http://myriascreen.com/ > (7423) C12(C(Nc3ccc(cc3)Cc3ccncc3)=O)CC3CC(C2)CC(C1)C3 > (7423) adamantanyl-N-[4-(4-pyridylmethyl)phenyl]carboxamide > (7423) 3 > (7423) 3 > (7423) 0 > (7423) -5.70236206054688 > (7423) 6.92589807510376 > (7423) 1 > (7423) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0400 -0.7600 0.0000 C 0 0 0 0 0 0 -3.0400 0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.7500 0.0000 O 0 0 0 0 0 0 -3.9000 1.7500 0.0000 C 0 0 0 0 0 0 -4.7600 2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 N 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 2.1600 -0.7500 0.0000 N 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 3.8900 -0.7500 0.0000 C 0 0 0 0 0 0 4.7600 -1.2500 0.0000 C 0 0 0 0 0 0 3.8900 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -2.2500 0.0000 O 0 0 0 0 0 0 0.4300 0.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 19 2 0 12 13 1 0 12 18 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 M END > (7424) ST065847 > (7424) C14H20N2O3 > (7424) 264.324493408203 > (7424) > (7424) 93 > (7424) H > (7424) 9 > (7424) MyriaScreenII > (7424) http://myriascreen.com/ > (7424) c1(ccc(OCC)cc1)NC(C(NCC(C)C)=O)=O > (7424) N-(4-ethoxyphenyl)-N'-(2-methylpropyl)ethane-1,2-diamide > (7424) 5 > (7424) 4 > (7424) 4 > (7424) -3.81025457382202 > (7424) 2.63884568214417 > (7424) 3 > (7424) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -0.8600 -0.5000 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 N 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 3.4700 0.0000 0.0000 C 0 0 0 0 0 0 4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 0.8600 -1.5000 0.0000 O 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 1.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 15 1 0 2 3 1 0 3 4 1 0 3 10 2 0 4 5 1 0 4 9 2 0 5 6 1 0 6 7 1 0 7 8 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (7425) ST065858 > (7425) C13H16N2O2 > (7425) 232.282318115234 > (7425) > (7425) 93 > (7425) A > (7425) 10 > (7425) MyriaScreenII > (7425) http://myriascreen.com/ > (7425) c1(NC(C(NCC=C)=O)=O)cc(c(C)cc1)C > (7425) N-(3,4-dimethylphenyl)-N'-prop-2-enylethane-1,2-diamide > (7425) 4 > (7425) 4 > (7425) 3 > (7425) -3.66235709190369 > (7425) 2.57254338264465 > (7425) 2 > (7425) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -3.9700 0.4600 0.0000 C 0 0 0 0 0 0 -4.1900 1.4400 0.0000 C 0 0 0 0 0 0 -5.1700 1.5400 0.0000 C 0 0 0 0 0 0 -5.5900 0.6500 0.0000 C 0 0 0 0 0 0 -4.8500 -0.0300 0.0000 O 0 0 0 0 0 0 -3.1200 -0.0300 0.0000 C 0 0 0 0 0 0 -2.2400 0.4600 0.0000 N 0 0 0 0 0 0 -1.3700 -0.0300 0.0000 C 0 0 0 0 0 0 -1.3700 -1.0500 0.0000 C 0 0 0 0 0 0 -0.5000 -1.5400 0.0000 N 0 0 0 0 0 0 0.3800 -1.0500 0.0000 C 0 0 0 0 0 0 1.2500 -1.5400 0.0000 C 0 0 0 0 0 0 2.0900 -1.0500 0.0000 C 0 0 0 0 0 0 2.9700 -1.5400 0.0000 C 0 0 0 0 0 0 3.8700 -1.0100 0.0000 C 0 0 0 0 0 0 3.8700 0.0000 0.0000 C 0 0 0 0 0 0 4.7100 0.4900 0.0000 C 0 0 0 0 0 0 5.5900 0.0000 0.0000 C 0 0 0 0 0 0 5.5900 -1.0100 0.0000 C 0 0 0 0 0 0 4.7100 -1.5100 0.0000 C 0 0 0 0 0 0 -2.2400 -1.5400 0.0000 O 0 0 0 0 0 0 -0.5000 0.4600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 22 2 0 9 10 1 0 9 21 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (7426) ST065862 > (7426) C17H20N2O3 > (7426) 300.357482910156 > (7426) > (7426) 93 > (7426) B > (7426) 10 > (7426) MyriaScreenII > (7426) http://myriascreen.com/ > (7426) c1(ccco1)CNC(C(NCCCCc1ccccc1)=O)=O > (7426) N-(2-furylmethyl)-N'-(4-phenylbutyl)ethane-1,2-diamide > (7426) 5 > (7426) 4 > (7426) 7 > (7426) -4.33205699920654 > (7426) 3.6462128162384 > (7426) 3 > (7426) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -2.5200 -0.2000 0.0000 C 0 0 0 0 0 0 -2.5200 0.9700 0.0000 N 0 0 0 0 0 0 -1.4500 1.6500 0.0000 C 0 0 0 0 0 0 -1.4500 2.6200 0.0000 C 0 0 0 0 0 0 -0.7300 3.2600 0.0000 N 0 0 0 0 0 0 0.7300 2.6200 0.0000 C 0 0 0 0 0 0 1.5100 3.0600 0.0000 C 0 0 0 0 0 0 2.2300 2.6700 0.0000 C 0 0 0 0 0 0 3.3000 3.2100 0.0000 O 0 0 0 0 0 0 -2.5200 3.2600 0.0000 O 0 0 0 0 0 0 -0.4800 1.0200 0.0000 O 0 0 0 0 0 0 -1.8000 -0.5800 0.0000 C 0 0 0 0 0 0 -1.7800 -1.4100 0.0000 C 0 0 0 0 0 0 -2.4800 -1.8500 0.0000 C 0 0 0 0 0 0 -3.2000 -1.4500 0.0000 C 0 0 0 0 0 0 -3.2300 -0.6300 0.0000 C 0 0 0 0 0 0 -2.4800 -2.7700 0.0000 C 0 0 0 0 0 0 -3.3000 -3.1200 0.0000 C 0 0 0 0 0 0 -1.6500 -3.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 16 1 0 2 3 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 17 19 1 0 M END > (7427) ST065869 > (7427) C14H20N2O3 > (7427) 264.324493408203 > (7427) > (7427) 93 > (7427) C > (7427) 10 > (7427) MyriaScreenII > (7427) http://myriascreen.com/ > (7427) c1(NC(C(NCCCO)=O)=O)ccc(C(C)C)cc1 > (7427) N'-(3-hydroxypropyl)-N-[4-(methylethyl)phenyl]ethane-1,2-diamide > (7427) 5 > (7427) 4 > (7427) 5 > (7427) -3.52010536193848 > (7427) 1.86043977737427 > (7427) 3 > (7427) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.8700 -0.8200 0.0000 C 0 0 0 0 0 0 1.7600 -0.3600 0.0000 S 0 0 0 0 0 0 1.6100 0.6200 0.0000 C 0 0 0 0 0 0 0.6100 0.7800 0.0000 N 0 0 0 0 0 0 0.1700 -0.1000 0.0000 N 0 0 0 0 0 0 2.3000 1.3300 0.0000 C 0 0 0 0 0 0 2.0400 2.2800 0.0000 C 0 0 0 0 0 0 2.7600 3.0000 0.0000 C 0 0 0 0 0 0 1.0900 2.5700 0.0000 C 0 0 0 0 0 0 0.6100 -1.7600 0.0000 N 0 0 0 0 0 0 -0.3500 -2.0200 0.0000 C 0 0 0 0 0 0 -1.0900 -1.3000 0.0000 C 0 0 0 0 0 0 -0.8000 -0.3600 0.0000 C 0 0 0 0 0 0 -1.5200 0.3500 0.0000 C 0 0 0 0 0 0 -2.5000 0.1000 0.0000 C 0 0 0 0 0 0 -2.7600 -0.8800 0.0000 C 0 0 0 0 0 0 -2.0400 -1.5700 0.0000 C 0 0 0 0 0 0 -1.2600 1.3300 0.0000 F 0 0 0 0 0 0 -0.6300 -3.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 10 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 7 9 1 0 10 11 1 0 11 12 1 0 11 19 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 M END > (7428) ST065892 > (7428) C13H14FN3OS > (7428) 279.338195800781 > (7428) > (7428) 93 > (7428) D > (7428) 10 > (7428) MyriaScreenII > (7428) http://myriascreen.com/ > (7428) c1(sc(CC(C)C)nn1)NC(c1cc(ccc1)F)=O > (7428) (3-fluorophenyl)-N-[5-(2-methylpropyl)(1,3,4-thiadiazol-2-yl)]carboxamide > (7428) 4 > (7428) 4 > (7428) 3 > (7428) -4.03018569946289 > (7428) 2.99722528457642 > (7428) 1 > (7428) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.8300 -1.9400 0.0000 N 0 0 0 0 0 0 -1.7000 -2.4400 0.0000 C 0 0 0 0 0 0 -2.5700 -1.9500 0.0000 C 0 0 0 0 0 0 -3.4400 -2.4400 0.0000 C 0 0 0 0 0 0 -3.4400 -3.4500 0.0000 C 0 0 0 0 0 0 -2.5700 -3.9400 0.0000 C 0 0 0 0 0 0 -1.7000 -3.4500 0.0000 C 0 0 0 0 0 0 -2.5700 -0.9500 0.0000 F 0 0 0 0 0 0 -0.7400 -0.9500 0.0000 C 0 0 0 0 0 0 0.2400 -0.7400 0.0000 C 0 0 0 0 0 0 0.7400 -1.6000 0.0000 C 0 0 0 0 0 0 0.0700 -2.3400 0.0000 C 0 0 0 0 0 0 0.2900 -3.3300 0.0000 O 0 0 0 0 0 0 0.6400 0.1800 0.0000 C 0 0 0 0 0 0 1.6300 0.2800 0.0000 N 0 0 0 0 0 0 2.0300 1.2000 0.0000 C 0 0 0 0 0 0 3.0300 1.3100 0.0000 C 0 0 0 0 0 0 3.4400 2.2200 0.0000 C 0 0 0 0 0 0 2.8400 3.0200 0.0000 C 0 0 0 0 0 0 1.8400 2.9200 0.0000 C 0 0 0 0 0 0 1.4400 2.0100 0.0000 C 0 0 0 0 0 0 3.2400 3.9400 0.0000 Cl 0 0 0 0 0 0 0.0500 0.9800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 12 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 2 0 14 15 1 0 14 23 2 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (7429) ST065907 > (7429) C17H14ClFN2O2 > (7429) 332.761535644531 > (7429) > (7429) 93 > (7429) E > (7429) 10 > (7429) MyriaScreenII > (7429) http://myriascreen.com/ > (7429) N1(c2c(cccc2)F)CC(C(Nc2ccc(Cl)cc2)=O)CC1=O > (7429) N-(4-chlorophenyl)[1-(2-fluorophenyl)-5-oxopyrrolidin-3-yl]carboxamide > (7429) 4 > (7429) 4 > (7429) 1 > (7429) -4.43465709686279 > (7429) 3.66501593589783 > (7429) 2 > (7429) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 1.2600 -0.4300 0.0000 C 0 0 0 0 0 0 1.7300 0.4300 0.0000 C 0 0 0 0 0 0 2.7400 0.4300 0.0000 C 0 0 0 0 0 0 3.2600 -0.4300 0.0000 C 0 0 0 0 0 0 2.7200 -1.3000 0.0000 C 0 0 0 0 0 0 1.7400 -1.3000 0.0000 C 0 0 0 0 0 0 3.2600 -2.1700 0.0000 C 0 0 0 0 0 0 1.2600 1.3000 0.0000 C 0 0 0 0 0 0 0.2600 -0.4300 0.0000 N 0 0 0 0 0 0 -0.2600 0.4300 0.0000 C 0 0 0 0 0 0 -1.2600 0.4300 0.0000 C 0 0 0 0 0 0 -1.7400 1.3000 0.0000 O 0 0 0 0 0 0 -2.7400 1.3000 0.0000 C 0 0 0 0 0 0 -3.2600 2.1700 0.0000 C 0 0 0 0 0 0 -1.7400 -0.4300 0.0000 O 0 0 0 0 0 0 0.2600 1.3000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 9 10 1 0 10 11 1 0 10 16 2 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 1 0 M END > (7430) ST065908 > (7430) C12H15NO3 > (7430) 221.256042480469 > (7430) > (7430) 93 > (7430) F > (7430) 10 > (7430) MyriaScreenII > (7430) http://myriascreen.com/ > (7430) c1(c(ccc(c1)C)C)NC(C(OCC)=O)=O > (7430) ethyl [N-(2,5-dimethylphenyl)carbamoyl]formate > (7430) 4 > (7430) 4 > (7430) 3 > (7430) -3.5540030002594 > (7430) 2.31118440628052 > (7430) 3 > (7430) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 0.2600 -1.8500 0.0000 C 0 0 0 0 0 0 1.1300 -2.3600 0.0000 C 0 0 0 0 0 0 2.0100 -1.8500 0.0000 N 0 0 0 0 0 0 2.0100 -0.8500 0.0000 C 0 0 0 0 0 0 2.7500 -0.1700 0.0000 S 0 0 0 0 0 0 2.3400 0.7200 0.0000 C 0 0 0 0 0 0 1.3500 0.6300 0.0000 N 0 0 0 0 0 0 1.1300 -0.3500 0.0000 N 0 0 0 0 0 0 2.8500 1.6100 0.0000 C 0 0 0 0 0 0 2.3400 2.4600 0.0000 C 0 0 0 0 0 0 1.8500 3.3400 0.0000 C 0 0 0 0 0 0 1.4800 1.9600 0.0000 C 0 0 0 0 0 0 3.2200 2.9700 0.0000 C 0 0 0 0 0 0 1.1300 -3.3400 0.0000 O 0 0 0 0 0 0 0.2400 -0.8700 0.0000 C 0 0 0 0 0 0 -0.6300 -0.3700 0.0000 C 0 0 0 0 0 0 -1.4800 -0.8600 0.0000 C 0 0 0 0 0 0 -1.4700 -1.8700 0.0000 C 0 0 0 0 0 0 -0.6100 -2.3600 0.0000 C 0 0 0 0 0 0 -2.3200 -2.3600 0.0000 O 0 0 0 0 0 0 -2.3200 -3.3600 0.0000 C 0 0 0 0 0 0 -0.6400 0.6500 0.0000 O 0 0 0 0 0 0 -1.5300 1.1300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 19 1 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 15 16 1 0 16 17 2 0 16 22 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 22 23 1 0 M END > (7431) ST065924 > (7431) C16H21N3O3S > (7431) 335.427154541016 > (7431) > (7431) 93 > (7431) G > (7431) 10 > (7431) MyriaScreenII > (7431) http://myriascreen.com/ > (7431) c1(C(Nc2sc(CC(C)(C)C)nn2)=O)cc(cc(c1)OC)OC > (7431) (3,5-dimethoxyphenyl)-N-[5-(2,2-dimethylpropyl)(1,3,4-thiadiazol-2-yl)]carboxa mide > (7431) 6 > (7431) 4 > (7431) 3 > (7431) -4.39305973052979 > (7431) 3.20030832290649 > (7431) 3 > (7431) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 2.4700 -0.8400 0.0000 C 0 0 0 0 0 0 3.2100 -0.1600 0.0000 S 0 0 0 0 0 0 2.8100 0.7200 0.0000 C 0 0 0 0 0 0 1.8300 0.6000 0.0000 N 0 0 0 0 0 0 1.6100 -0.3600 0.0000 N 0 0 0 0 0 0 3.2900 1.6000 0.0000 C 0 0 0 0 0 0 2.7800 2.4800 0.0000 C 0 0 0 0 0 0 2.2500 3.3500 0.0000 C 0 0 0 0 0 0 1.9000 1.9600 0.0000 C 0 0 0 0 0 0 3.6400 3.0000 0.0000 C 0 0 0 0 0 0 2.4400 -1.8400 0.0000 N 0 0 0 0 0 0 1.5600 -2.3600 0.0000 C 0 0 0 0 0 0 0.6800 -1.8400 0.0000 C 0 0 0 0 0 0 -0.1700 -2.3200 0.0000 C 0 0 0 0 0 0 -1.0300 -1.8400 0.0000 C 0 0 0 0 0 0 -1.0300 -0.8400 0.0000 C 0 0 0 0 0 0 -0.1700 -0.3600 0.0000 C 0 0 0 0 0 0 0.6800 -0.8400 0.0000 C 0 0 0 0 0 0 -1.9000 -0.3200 0.0000 N 0 0 0 0 0 0 -2.7900 -0.8400 0.0000 C 0 0 0 0 0 0 -3.6400 -0.3200 0.0000 C 0 0 0 0 0 0 -2.8100 -1.8400 0.0000 O 0 0 0 0 0 0 1.5600 -3.3500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 11 12 1 0 12 13 1 0 12 23 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 20 21 1 0 20 22 2 0 M END > (7432) ST065945 > (7432) C16H20N4O2S > (7432) 332.426574707031 > (7432) > (7432) 93 > (7432) H > (7432) 10 > (7432) MyriaScreenII > (7432) http://myriascreen.com/ > (7432) c1(sc(CC(C)(C)C)nn1)NC(c1ccc(NC(C)=O)cc1)=O > (7432) N-(4-{N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl}phenyl)acetami de > (7432) 6 > (7432) 4 > (7432) 1 > (7432) -4.11422348022461 > (7432) 2.44709897041321 > (7432) 2 > (7432) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 2.6500 -0.8200 0.0000 C 0 0 0 0 0 0 3.3900 -0.1400 0.0000 S 0 0 0 0 0 0 2.9900 0.7400 0.0000 C 0 0 0 0 0 0 2.0100 0.6200 0.0000 N 0 0 0 0 0 0 1.7900 -0.3400 0.0000 N 0 0 0 0 0 0 3.4800 1.6200 0.0000 C 0 0 0 0 0 0 2.9700 2.5100 0.0000 C 0 0 0 0 0 0 3.4500 3.3500 0.0000 C 0 0 0 0 0 0 1.9500 2.5100 0.0000 C 0 0 0 0 0 0 2.6200 -1.8300 0.0000 N 0 0 0 0 0 0 1.7400 -2.3400 0.0000 C 0 0 0 0 0 0 0.8500 -1.8300 0.0000 C 0 0 0 0 0 0 0.0000 -2.3100 0.0000 C 0 0 0 0 0 0 -0.8600 -1.8300 0.0000 C 0 0 0 0 0 0 -0.8600 -0.8200 0.0000 C 0 0 0 0 0 0 0.0000 -0.3400 0.0000 C 0 0 0 0 0 0 0.8500 -0.8200 0.0000 C 0 0 0 0 0 0 -1.7400 -0.3000 0.0000 N 0 0 0 0 0 0 -2.6200 -0.8200 0.0000 C 0 0 0 0 0 0 -3.4800 -0.3000 0.0000 C 0 0 0 0 0 0 -2.6500 -1.8300 0.0000 O 0 0 0 0 0 0 1.7400 -3.3500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 10 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 7 9 1 0 10 11 1 0 11 12 1 0 11 22 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 19 20 1 0 19 21 2 0 M END > (7433) ST065949 > (7433) C15H18N4O2S > (7433) 318.399688720703 > (7433) > (7433) 93 > (7433) A > (7433) 11 > (7433) MyriaScreenII > (7433) http://myriascreen.com/ > (7433) c1(sc(CC(C)C)nn1)NC(c1ccc(NC(C)=O)cc1)=O > (7433) N-(4-{N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl}phenyl)acetamide > (7433) 6 > (7433) 4 > (7433) 2 > (7433) -3.88336181640625 > (7433) 1.95016121864319 > (7433) 2 > (7433) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.1600 0.8300 0.0000 C 0 0 0 0 0 0 1.1200 0.5100 0.0000 S 0 0 0 0 0 0 1.6900 1.3200 0.0000 C 0 0 0 0 0 0 1.1200 2.1400 0.0000 N 0 0 0 0 0 0 0.1900 1.8100 0.0000 N 0 0 0 0 0 0 2.6900 1.3500 0.0000 C 0 0 0 0 0 0 3.1800 2.2000 0.0000 O 0 0 0 0 0 0 4.1900 2.2000 0.0000 C 0 0 0 0 0 0 -0.7100 0.3100 0.0000 N 0 0 0 0 0 0 -1.5800 0.8300 0.0000 C 0 0 0 0 0 0 -2.4500 0.3100 0.0000 C 0 0 0 0 0 0 -2.4500 -0.7000 0.0000 C 0 0 0 0 0 0 -3.3200 -1.1900 0.0000 C 0 0 0 0 0 0 -4.1900 -0.7000 0.0000 C 0 0 0 0 0 0 -4.1900 0.3100 0.0000 C 0 0 0 0 0 0 -3.3200 0.8000 0.0000 C 0 0 0 0 0 0 -3.2900 -2.2000 0.0000 C 0 0 0 0 0 0 -1.5800 1.8100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 18 2 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 M END > (7434) ST065956 > (7434) C12H13N3O2S > (7434) 263.320251464844 > (7434) > (7434) 93 > (7434) B > (7434) 11 > (7434) MyriaScreenII > (7434) http://myriascreen.com/ > (7434) c1(sc(COC)nn1)NC(c1cc(ccc1)C)=O > (7434) N-[5-(methoxymethyl)(1,3,4-thiadiazol-2-yl)](3-methylphenyl)carboxamide > (7434) 5 > (7434) 4 > (7434) 3 > (7434) -3.48357200622559 > (7434) 1.3262722492218 > (7434) 2 > (7434) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.0300 0.0000 C 0 0 0 0 0 0 -2.6000 -0.4800 0.0000 N 0 0 0 0 0 0 -1.7300 0.0100 0.0000 C 0 0 0 0 0 0 -0.8700 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 1.7400 -0.0100 0.0000 C 0 0 0 0 0 0 2.5900 -0.5200 0.0000 C 0 0 0 0 0 0 3.4600 -0.0200 0.0000 O 0 0 0 0 0 0 4.3200 -0.5300 0.0000 C 0 0 0 0 0 0 5.1900 -0.0300 0.0000 C 0 0 0 0 0 0 4.3100 -1.5300 0.0000 C 0 0 0 0 0 0 -0.8800 -1.4900 0.0000 O 0 0 0 0 0 0 -1.7200 1.0100 0.0000 O 0 0 0 0 0 0 -3.4500 1.0200 0.0000 C 0 0 0 0 0 0 -4.3200 1.5300 0.0000 C 0 0 0 0 0 0 -5.1900 1.0300 0.0000 C 0 0 0 0 0 0 -5.1900 0.0300 0.0000 C 0 0 0 0 0 0 -4.3300 -0.4700 0.0000 C 0 0 0 0 0 0 -2.5800 1.5200 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 19 1 0 2 3 1 0 3 4 1 0 3 14 2 0 4 5 1 0 4 13 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 15 16 1 0 15 20 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (7435) ST065965 > (7435) C14H19FN2O3 > (7435) 282.31494140625 > (7435) > (7435) 93 > (7435) C > (7435) 11 > (7435) MyriaScreenII > (7435) http://myriascreen.com/ > (7435) c1(NC(C(NCCCOC(C)C)=O)=O)c(cccc1)F > (7435) N-(2-fluorophenyl)-N'-[3-(methylethoxy)propyl]ethane-1,2-diamide > (7435) 5 > (7435) 4 > (7435) 6 > (7435) -3.61263656616211 > (7435) 1.90373361110687 > (7435) 3 > (7435) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -2.2600 1.7100 0.0000 C 0 0 0 0 0 0 -2.7400 2.5800 0.0000 C 0 0 0 0 0 0 -3.7600 2.5800 0.0000 C 0 0 0 0 0 0 -4.2400 1.7100 0.0000 C 0 0 0 0 0 0 -3.7600 0.8500 0.0000 C 0 0 0 0 0 0 -2.7400 0.8500 0.0000 C 0 0 0 0 0 0 -5.2600 1.7100 0.0000 C 0 0 0 0 0 0 -4.2600 3.4600 0.0000 C 0 0 0 0 0 0 -1.2400 1.7100 0.0000 N 0 0 0 0 0 0 -0.7600 0.8500 0.0000 C 0 0 0 0 0 0 0.2600 0.8500 0.0000 C 0 0 0 0 0 0 0.7600 0.0000 0.0000 N 0 0 0 0 0 0 1.7500 0.0000 0.0000 C 0 0 0 0 0 0 2.2600 -0.8700 0.0000 C 0 0 0 0 0 0 3.2500 -0.8700 0.0000 C 0 0 0 0 0 0 3.7600 -1.7400 0.0000 N 0 0 0 0 0 0 3.2500 -2.5900 0.0000 C 0 0 0 0 0 0 3.7600 -3.4600 0.0000 C 0 0 0 0 0 0 4.7600 -3.4600 0.0000 O 0 0 0 0 0 0 5.2600 -2.5900 0.0000 C 0 0 0 0 0 0 4.7600 -1.7400 0.0000 C 0 0 0 0 0 0 0.7600 1.7100 0.0000 O 0 0 0 0 0 0 -1.2400 0.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 2 0 9 10 1 0 10 11 1 0 10 23 2 0 11 12 1 0 11 22 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (7436) ST065982 > (7436) C17H25N3O3 > (7436) 319.403930664063 > (7436) > (7436) 93 > (7436) D > (7436) 11 > (7436) MyriaScreenII > (7436) http://myriascreen.com/ > (7436) c1(cc(c(C)cc1)C)NC(C(NCCCN1CCOCC1)=O)=O > (7436) N-(3,4-dimethylphenyl)-N'-(3-morpholin-4-ylpropyl)ethane-1,2-diamide > (7436) 6 > (7436) 4 > (7436) 4 > (7436) -3.87027263641357 > (7436) 1.79484355449677 > (7436) 3 > (7436) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 3.4100 -1.6700 0.0000 C 0 0 0 0 0 0 3.4100 -0.6800 0.0000 C 0 0 0 0 0 0 2.5400 -0.1800 0.0000 C 0 0 0 0 0 0 1.6800 -0.6800 0.0000 C 0 0 0 0 0 0 1.6800 -1.6800 0.0000 C 0 0 0 0 0 0 2.5400 -2.1800 0.0000 C 0 0 0 0 0 0 0.8200 -0.1700 0.0000 O 0 0 0 0 0 0 -0.1900 -0.1800 0.0000 C 0 0 0 0 0 0 -0.6800 0.6900 0.0000 C 0 0 0 0 0 0 -1.6800 0.6800 0.0000 N 0 0 0 0 0 0 -2.5500 1.1800 0.0000 C 0 0 0 0 0 0 -3.4100 0.6800 0.0000 C 0 0 0 0 0 0 -4.2800 1.1700 0.0000 C 0 0 0 0 0 0 -5.1400 0.6800 0.0000 C 0 0 0 0 0 0 -5.1400 -0.3300 0.0000 C 0 0 0 0 0 0 -4.2800 -0.8300 0.0000 N 0 0 0 0 0 0 -3.4100 -0.3300 0.0000 C 0 0 0 0 0 0 -2.5500 2.1800 0.0000 O 0 0 0 0 0 0 4.2700 -0.1700 0.0000 C 0 0 0 0 0 0 5.1400 -0.6700 0.0000 C 0 0 0 0 0 0 5.1400 -1.6700 0.0000 C 0 0 0 0 0 0 4.2800 -2.1800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 22 1 0 2 3 2 0 2 19 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 18 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (7437) ST065993 > (7437) C18H16N2O2 > (7437) 292.337310791016 > (7437) > (7437) 93 > (7437) E > (7437) 11 > (7437) MyriaScreenII > (7437) http://myriascreen.com/ > (7437) c12c(cc(OCCNC(c3cccnc3)=O)cc1)cccc2 > (7437) N-(2-(2-naphthyloxy)ethyl)-3-pyridylcarboxamide > (7437) 4 > (7437) 4 > (7437) 5 > (7437) -4.45399284362793 > (7437) 3.58519315719604 > (7437) 2 > (7437) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.2800 0.7300 0.0000 C 0 0 0 0 0 0 -1.8900 -0.2100 0.0000 C 0 0 0 0 0 0 -0.9000 -0.3600 0.0000 C 0 0 0 0 0 0 -0.2800 0.4000 0.0000 N 0 0 0 0 0 0 0.7100 0.2500 0.0000 C 0 0 0 0 0 0 1.2700 -0.5800 0.0000 S 0 0 0 0 0 0 2.2300 -0.3300 0.0000 C 0 0 0 0 0 0 2.2800 0.6900 0.0000 N 0 0 0 0 0 0 1.3400 1.0500 0.0000 N 0 0 0 0 0 0 3.0000 -0.9400 0.0000 C 0 0 0 0 0 0 2.8600 -1.9500 0.0000 O 0 0 0 0 0 0 3.6300 -2.5700 0.0000 C 0 0 0 0 0 0 -0.5400 -1.3000 0.0000 O 0 0 0 0 0 0 -2.5200 -1.0100 0.0000 C 0 0 0 0 0 0 -2.1600 -1.9200 0.0000 C 0 0 0 0 0 0 -3.2700 0.8700 0.0000 C 0 0 0 0 0 0 -3.6300 1.8100 0.0000 C 0 0 0 0 0 0 -3.0000 2.5700 0.0000 C 0 0 0 0 0 0 -2.0100 2.4300 0.0000 C 0 0 0 0 0 0 -1.6500 1.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 20 2 0 2 3 1 0 2 14 1 0 3 4 1 0 3 13 2 0 4 5 1 0 5 6 1 0 5 9 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 11 12 1 0 14 15 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (7438) ST066015 > (7438) C14H17N3O2S > (7438) 291.373992919922 > (7438) > (7438) 93 > (7438) F > (7438) 11 > (7438) MyriaScreenII > (7438) http://myriascreen.com/ > (7438) c1(C(C(Nc2sc(COC)nn2)=O)CC)ccccc1 > (7438) N-[5-(methoxymethyl)(1,3,4-thiadiazol-2-yl)]-2-phenylbutanamide > (7438) 5 > (7438) 4 > (7438) 4 > (7438) -3.98901772499084 > (7438) 2.46676325798035 > (7438) 2 > (7438) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.8000 -0.4500 0.0000 C 0 0 0 0 0 0 -1.1700 -1.2700 0.0000 C 0 0 0 0 0 0 -0.1700 -1.2700 0.0000 N 0 0 0 0 0 0 0.7800 -0.9800 0.0000 C 0 0 0 0 0 0 1.6000 -1.5500 0.0000 C 0 0 0 0 0 0 2.4000 -0.9500 0.0000 C 0 0 0 0 0 0 2.0800 -0.0200 0.0000 O 0 0 0 0 0 0 1.1000 -0.0200 0.0000 N 0 0 0 0 0 0 3.3900 -1.2300 0.0000 C 0 0 0 0 0 0 -1.5600 -2.1900 0.0000 O 0 0 0 0 0 0 -1.4300 0.4700 0.0000 C 0 0 0 0 0 0 -2.0200 1.2500 0.0000 C 0 0 0 0 0 0 -3.0400 1.1000 0.0000 C 0 0 0 0 0 0 -3.3900 0.1800 0.0000 C 0 0 0 0 0 0 -2.7500 -0.6100 0.0000 C 0 0 0 0 0 0 -1.6700 2.1900 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 15 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 M END > (7439) ST066118 > (7439) C11H9FN2O2 > (7439) 220.203140258789 > (7439) > (7439) 93 > (7439) G > (7439) 11 > (7439) MyriaScreenII > (7439) http://myriascreen.com/ > (7439) c1(C(Nc2cc(C)on2)=O)cc(ccc1)F > (7439) (3-fluorophenyl)-N-(5-methylisoxazol-3-yl)carboxamide > (7439) 4 > (7439) 4 > (7439) 1 > (7439) -3.4398136138916 > (7439) 2.09795117378235 > (7439) 2 > (7439) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.3000 -0.5600 0.0000 C 0 0 0 0 0 0 -1.2900 -0.3300 0.0000 C 0 0 0 0 0 0 -1.9600 -1.1000 0.0000 C 0 0 0 0 0 0 -1.6400 -2.0200 0.0000 C 0 0 0 0 0 0 -0.6700 -2.2500 0.0000 C 0 0 0 0 0 0 0.0100 -1.4900 0.0000 C 0 0 0 0 0 0 -2.9500 -0.9300 0.0000 N 0 0 0 0 0 0 -3.3200 0.0000 0.0000 C 0 0 0 0 0 0 -2.6800 0.8000 0.0000 C 0 0 0 0 0 0 -3.0600 1.7200 0.0000 C 0 0 0 0 0 0 -1.7100 0.6300 0.0000 C 0 0 0 0 0 0 -4.3000 0.1600 0.0000 O 0 0 0 0 0 0 0.3900 0.2000 0.0000 C 0 0 0 0 0 0 0.0900 1.1700 0.0000 N 0 0 0 0 0 0 0.7400 1.9000 0.0000 C 0 0 0 0 0 0 0.6300 2.8900 0.0000 S 0 0 0 0 0 0 1.5600 3.3000 0.0000 C 0 0 0 0 0 0 2.2000 2.5700 0.0000 N 0 0 0 0 0 0 1.7200 1.6900 0.0000 N 0 0 0 0 0 0 1.7800 4.2800 0.0000 C 0 0 0 0 0 0 1.3400 -0.0100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 13 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 9 11 1 0 13 14 1 0 13 21 2 0 14 15 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 M END > (7440) ST066123 > (7440) C14H16N4O2S > (7440) 304.372802734375 > (7440) > (7440) 93 > (7440) H > (7440) 11 > (7440) MyriaScreenII > (7440) http://myriascreen.com/ > (7440) c1(cc(ccc1)NC(C(C)C)=O)C(Nc1sc(C)nn1)=O > (7440) 2-methyl-N-{3-[N-(5-methyl(1,3,4-thiadiazol-2-yl))carbamoyl]phenyl}propanamide > (7440) 6 > (7440) 4 > (7440) 2 > (7440) -3.9079475402832 > (7440) 2.44048070907593 > (7440) 2 > (7440) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.4000 -0.4700 0.0000 C 0 0 0 0 0 0 -0.4000 -1.4000 0.0000 C 0 0 0 0 0 0 0.4000 -1.8700 0.0000 N 0 0 0 0 0 0 1.2100 -1.4000 0.0000 C 0 0 0 0 0 0 1.2100 -0.4700 0.0000 C 0 0 0 0 0 0 0.4000 0.0000 0.0000 C 0 0 0 0 0 0 0.4000 0.9300 0.0000 C 0 0 0 0 0 0 1.2100 1.4000 0.0000 S 0 0 0 0 0 0 1.2100 2.3400 0.0000 C 0 0 0 0 0 0 0.4000 2.8000 0.0000 C 0 0 0 0 0 0 -0.4000 1.4000 0.0000 C 0 0 0 0 0 0 2.0200 0.0000 0.0000 C 0 0 0 0 0 0 2.8300 -0.4700 0.0000 N 0 0 0 0 0 0 2.0200 -1.8700 0.0000 O 0 0 0 0 0 0 -1.2100 -1.8700 0.0000 C 0 0 0 0 0 0 -2.0200 -1.4000 0.0000 S 0 0 0 0 0 0 -2.8300 -1.8700 0.0000 C 0 0 0 0 0 0 -2.8300 -2.8000 0.0000 C 0 0 0 0 0 0 -1.2100 -2.8000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 3 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (7441) R433802 > (7441) C14H12N2OS2 > (7441) 288.394165039063 > (7441) > (7441) 94 > (7441) A > (7441) 2 > (7441) MyriaScreenII > (7441) http://myriascreen.com/ > (7441) C1C(NC(C(C1c1sccc1)C#N)=O)c1sccc1 > (7441) 2-oxo-4,6-di(2-thienyl)piperidine-3-carbonitrile > (7441) 3 > (7441) 4 > (7441) 2 > (7441) -4.25674438476563 > (7441) 3.62044978141785 > (7441) 1 > (7441) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 16 0 0 0 0 0 0 0 0999 V2000 -2.8500 1.0000 0.0000 C 0 0 0 0 0 0 -2.8500 0.0000 0.0000 C 0 0 0 0 0 0 -1.9900 -0.5000 0.0000 N 0 0 0 0 0 0 -1.1200 0.0000 0.0000 C 0 0 0 0 0 0 -1.1200 1.0000 0.0000 C 0 0 0 0 0 0 -1.9900 1.5000 0.0000 C 0 0 0 0 0 0 -0.2600 1.5000 0.0000 C 0 0 0 0 0 0 0.6100 1.0000 0.0000 C 0 0 0 0 0 0 1.4800 1.5000 0.0000 C 0 0 0 0 0 0 2.3400 1.0000 0.0000 N 0 0 0 0 0 0 0.6100 0.0000 0.0000 C 0 0 0 0 0 0 -0.2600 -0.5000 0.0000 O 0 0 0 0 0 0 1.4800 -0.5000 0.0000 O 0 0 0 0 0 0 2.3400 0.0000 0.0000 C 0 0 0 0 0 0 3.2100 -0.5000 0.0000 C 0 0 0 0 0 0 -1.9900 -1.5000 0.0000 C 0 0 0 0 0 0 -3.2100 -0.9600 0.0000 I 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 16 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 3 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 M END > (7442) R433942 > (7442) C12H19IN2O2 > (7442) 350.199615478516 > (7442) > (7442) 94 > (7442) B > (7442) 2 > (7442) MyriaScreenII > (7442) http://myriascreen.com/ > (7442) C1CN(CC(C1)\C=C(\C#N)C(=O)OCC)C.I > (7442) ethyl (2Z)-2-cyano-3-(1-methyl(3-piperidyl))prop-2-enoate, iodide > (7442) 4 > (7442) 4 > (7442) 4 > (7442) -4.23326683044434 > (7442) 3.23009872436523 > (7442) 2 > (7442) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 O 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 N 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 N 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > (7443) R435899 > (7443) C8H16N2O2 > (7443) 172.227325439453 > (7443) > (7443) 94 > (7443) C > (7443) 2 > (7443) MyriaScreenII > (7443) http://myriascreen.com/ > (7443) CCOC(CN1CCNCC1)=O > (7443) ethyl 2-piperazinylacetate > (7443) 4 > (7443) 4 > (7443) 3 > (7443) -2.50692629814148 > (7443) -0.666573524475098 > (7443) 2 > (7443) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 N 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 N 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 Br 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (7444) R437085 > (7444) C15H11BrN2 > (7444) 299.169830322266 > (7444) > (7444) 94 > (7444) D > (7444) 2 > (7444) MyriaScreenII > (7444) http://myriascreen.com/ > (7444) c12c(c(ncc1)Nc1c(cccc1)Br)cccc2 > (7444) (2-bromophenyl)isoquinolylamine > (7444) 2 > (7444) 4 > (7444) 0 > (7444) -4.51293897628784 > (7444) 4.44833898544312 > (7444) 0 > (7444) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 N 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 N 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (7445) R437115 > (7445) C15H12N2 > (7445) 220.27375793457 > (7445) > (7445) 94 > (7445) E > (7445) 2 > (7445) MyriaScreenII > (7445) http://myriascreen.com/ > (7445) c12c(c(ncc1)Nc1ccccc1)cccc2 > (7445) isoquinolylphenylamine > (7445) 2 > (7445) 4 > (7445) 0 > (7445) -4.21311855316162 > (7445) 3.81159806251526 > (7445) 0 > (7445) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -0.8500 -1.7100 0.0000 C 0 0 0 0 0 0 -0.8500 -2.6900 0.0000 C 0 0 0 0 0 0 0.0000 -3.1800 0.0000 N 0 0 0 0 0 0 0.8500 -2.6900 0.0000 C 0 0 0 0 0 0 0.8500 -1.7100 0.0000 C 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8500 0.2400 0.0000 N 0 0 0 0 0 0 0.8500 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 1.7100 0.0000 C 0 0 0 0 0 0 -0.8500 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 2.6900 0.0000 C 0 0 0 0 0 0 0.8500 3.1800 0.0000 C 0 0 0 0 0 0 1.7000 2.6900 0.0000 C 0 0 0 0 0 0 1.7000 1.7100 0.0000 C 0 0 0 0 0 0 1.7000 0.7300 0.0000 C 0 0 0 0 0 0 1.7000 -1.2200 0.0000 C 0 0 0 0 0 0 1.7000 -0.2400 0.0000 O 0 0 0 0 0 0 2.5400 -1.7100 0.0000 C 0 0 0 0 0 0 2.5400 -2.6900 0.0000 C 0 0 0 0 0 0 1.7000 -3.1800 0.0000 C 0 0 0 0 0 0 3.3900 -3.1800 0.0000 C 0 0 0 0 0 0 3.3900 -2.2000 0.0000 C 0 0 0 0 0 0 -1.7000 -3.1800 0.0000 C 0 0 0 0 0 0 -2.5400 -2.6900 0.0000 C 0 0 0 0 0 0 -2.5400 -1.7100 0.0000 C 0 0 0 0 0 0 -1.7000 -1.2200 0.0000 C 0 0 0 0 0 0 -1.7000 -0.2400 0.0000 O 0 0 0 0 0 0 -3.3900 -3.1800 0.0000 C 0 0 0 0 0 0 -3.3900 -2.2000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 1 0 4 5 2 0 4 21 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 24 25 1 0 25 26 1 0 25 29 1 0 25 30 1 0 26 27 1 0 27 28 2 0 M END > (7446) R438219 > (7446) C26H30N2O2 > (7446) 402.536468505859 > (7446) > (7446) 94 > (7446) F > (7446) 2 > (7446) MyriaScreenII > (7446) http://myriascreen.com/ > (7446) C12=C(NC3=C(C1c1n(c4c(c1)cccc4)C)C(=O)CC(C3)(C)C)CC(CC2=O)(C)C > (7446) 3,3,6,6-tetramethyl-9-(1-methylindol-2-yl)-2,3,4,5,6,7,9,10-octahydroacridine- 1,8-dione > (7446) 4 > (7446) 3 > (7446) 1 > (7446) -6.02680253982544 > (7446) 6.79328727722168 > (7446) 2 > (7446) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.0000 -3.2500 0.0000 N 0 0 0 0 0 0 0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 2.7500 0.0000 C 0 0 0 0 0 0 -0.8700 3.2500 0.0000 C 0 0 0 0 0 0 0.8700 3.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 O 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -2.7500 0.0000 C 0 0 0 0 0 0 1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 3.4600 -3.2500 0.0000 C 0 0 0 0 0 0 3.4600 -2.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -2.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 O 0 0 0 0 0 0 -3.4600 -3.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -2.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 2 0 4 20 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 13 15 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 23 24 1 0 24 25 1 0 24 28 1 0 24 29 1 0 25 26 1 0 26 27 2 0 M END > (7447) R438332 > (7447) C26H33NO2 > (7447) 391.553558349609 > (7447) > (7447) 94 > (7447) G > (7447) 2 > (7447) MyriaScreenII > (7447) http://myriascreen.com/ > (7447) C12=C(NC3=C(C1c1ccc(cc1)C(C)C)C(=O)CC(C3)(C)C)CC(CC2=O)(C)C > (7447) 3,3,6,6-tetramethyl-9-[4-(methylethyl)phenyl]-2,3,4,5,6,7,9,10-octahydroacridi ne-1,8-dione > (7447) 3 > (7447) 3 > (7447) 0 > (7447) -5.99382591247559 > (7447) 6.94279146194458 > (7447) 2 > (7447) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 0.4300 -3.2500 0.0000 N 0 0 0 0 0 0 1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 3.2500 0.0000 C 0 0 0 0 0 0 1.3000 3.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 N 0 0 0 0 0 0 2.1700 -3.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -3.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -2.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 O 0 0 0 0 0 0 -3.0300 -3.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -2.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 13 15 1 0 16 17 3 0 19 20 1 0 20 21 1 0 20 24 1 0 20 25 1 0 21 22 1 0 22 23 2 0 M END > (7448) R438359 > (7448) C22H26N2O > (7448) 334.461334228516 > (7448) > (7448) 94 > (7448) H > (7448) 2 > (7448) MyriaScreenII > (7448) http://myriascreen.com/ > (7448) C12=C(NC(=C(C1c1ccc(cc1)C(C)C)C#N)C)CC(CC2=O)(C)C > (7448) 2,7,7-trimethyl-4-[4-(methylethyl)phenyl]-5-oxo-1,4,6,7,8-pentahydroquinoline- 3-carbonitrile > (7448) 3 > (7448) 4 > (7448) 0 > (7448) -5.25883197784424 > (7448) 5.5234956741333 > (7448) 1 > (7448) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 N 0 0 0 0 0 0 0.0000 -2.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -3.2500 0.0000 N 0 0 0 0 0 0 -0.8700 -4.2500 0.0000 C 0 0 0 0 0 0 0.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0.0000 -5.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -6.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -5.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -4.7500 0.0000 C 0 0 0 0 0 0 0.8700 -3.2500 0.0000 O 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 19 1 0 2 3 1 0 3 4 1 0 3 11 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (7449) R438561 > (7449) C21H20N2O > (7449) 316.402679443359 > (7449) > (7449) 94 > (7449) A > (7449) 3 > (7449) MyriaScreenII > (7449) http://myriascreen.com/ > (7449) N(C(Cc1ccccc1)c1ccccc1)C(Nc1ccccc1)=O > (7449) N-(1,2-diphenylethyl)(phenylamino)carboxamide > (7449) 3 > (7449) 3 > (7449) 2 > (7449) -5.37676620483398 > (7449) 6.4774169921875 > (7449) 1 > (7449) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -4.6100 0.2400 0.0000 C 0 0 0 0 0 0 -3.7700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9300 0.2400 0.0000 C 0 0 0 0 0 0 -2.9300 1.2100 0.0000 C 0 0 0 0 0 0 -3.7700 1.6900 0.0000 C 0 0 0 0 0 0 -4.6100 1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 N 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 S 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -0.2400 0.0000 S 0 0 0 0 0 0 2.1000 0.2400 0.0000 C 0 0 0 0 0 0 2.9300 -0.2400 0.0000 C 0 0 0 0 0 0 2.9300 -1.2100 0.0000 C 0 0 0 0 0 0 3.7700 -1.6900 0.0000 C 0 0 0 0 0 0 4.6100 -1.2100 0.0000 C 0 0 0 0 0 0 4.6100 -0.2400 0.0000 C 0 0 0 0 0 0 3.7700 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.2100 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (7450) R438650 > (7450) C15H13N3S2 > (7450) 299.420440673828 > (7450) > (7450) 94 > (7450) B > (7450) 3 > (7450) MyriaScreenII > (7450) http://myriascreen.com/ > (7450) c1cc2c(cc1)[nH]c(/s2)=N\C(SCc1ccccc1)=N > (7450) 2-(3-hydrobenzothiazol-2-ylidene)-1-(phenylmethylthio)-2-azaethanimine > (7450) 3 > (7450) 4 > (7450) 2 > (7450) -4.70574712753296 > (7450) 4.99968004226685 > (7450) 0 > (7450) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -3.9000 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 S 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 2.0000 0.0000 N 0 0 0 0 0 0 -1.3000 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 N 0 0 0 0 0 0 0.4300 0.5000 0.0000 N 0 0 0 0 0 0 0.4300 -0.5000 0.0000 S 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 1.3000 0.0000 0.0000 O 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 O 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 20 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 20 21 1 0 M END > (7451) R438790 > (7451) C13H15N3O3S2 > (7451) 325.412506103516 > (7451) > (7451) 94 > (7451) C > (7451) 3 > (7451) MyriaScreenII > (7451) http://myriascreen.com/ > (7451) CSc1ncc(c(n1)NS(=O)(=O)c1ccc(cc1)C)OC > (7451) (5-methoxy-2-methylthiopyrimidin-4-yl)[(4-methylphenyl)sulfonyl]amine > (7451) 6 > (7451) 4 > (7451) 2 > (7451) -3.93830728530884 > (7451) 2.00331139564514 > (7451) 3 > (7451) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 2.6000 0.5000 0.0000 Cl 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 8 1 0 6 7 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > (7452) R438839 > (7452) C10H7Cl2NO > (7452) 228.077117919922 > (7452) > (7452) 94 > (7452) D > (7452) 3 > (7452) MyriaScreenII > (7452) http://myriascreen.com/ > (7452) c12c(nc(c(c1O)Cl)C)ccc(c2)Cl > (7452) 3,6-dichloro-2-methylquinolin-4-ol > (7452) 2 > (7452) 4 > (7452) 1 > (7452) -3.78593325614929 > (7452) 3.29078245162964 > (7452) 1 > (7452) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -0.8200 0.0000 0.0000 N 0 0 0 0 0 0 -0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 0.0000 -1.4200 0.0000 N 0 0 0 0 0 0 0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 0.8200 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 C 0 0 0 0 0 0 0.0000 1.4200 0.0000 O 0 0 0 0 0 0 2.4600 0.0000 0.0000 C 0 0 0 0 0 0 2.4600 -0.9500 0.0000 C 0 0 0 0 0 0 1.6400 -1.4200 0.0000 N 0 0 0 0 0 0 -1.6400 -1.4200 0.0000 S 0 0 0 0 0 0 -2.4600 -0.9500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 2 0 9 10 1 0 11 12 1 0 M END > (7453) R439363 > (7453) C7H7N3OS > (7453) 181.218200683594 > (7453) > (7453) 94 > (7453) E > (7453) 3 > (7453) MyriaScreenII > (7453) http://myriascreen.com/ > (7453) n1c(nc2c(c1O)cc[nH]2)SC > (7453) 2-methylthiopyrrolo[2,3-d]pyrimidin-4-ol > (7453) 4 > (7453) 4 > (7453) 2 > (7453) -2.71471667289734 > (7453) 0.38265198469162 > (7453) 1 > (7453) 2 $$$$ 12131116032D http://www.chemnavigator.com 10 11 0 0 0 0 0 0 0 0999 V2000 -1.6200 0.0000 0.0000 N 0 0 0 0 0 0 -1.6200 -0.9400 0.0000 C 0 0 0 0 0 0 -0.8100 -1.4100 0.0000 N 0 0 0 0 0 0 0.0000 -0.9400 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8100 0.4700 0.0000 C 0 0 0 0 0 0 -0.8100 1.4100 0.0000 S 0 0 0 0 0 0 1.6200 0.0000 0.0000 C 0 0 0 0 0 0 1.6200 -0.9400 0.0000 C 0 0 0 0 0 0 0.8100 -1.4100 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 2 0 9 10 1 0 M END > (7454) R439444 > (7454) C6H5N3S > (7454) 151.191925048828 > (7454) > (7454) 94 > (7454) F > (7454) 3 > (7454) MyriaScreenII > (7454) http://myriascreen.com/ > (7454) n1cnc2c(c1S)cc[nH]2 > (7454) pyrrolo[2,3-d]pyrimidine-4-thiol > (7454) 3 > (7454) 4 > (7454) 1 > (7454) -2.70591449737549 > (7454) 0.464108109474182 > (7454) 0 > (7454) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 O 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 N 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 N 0 0 0 0 0 0 2.1700 -0.2500 0.0000 S 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 O 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 O 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 12 2 0 13 14 1 0 15 16 1 0 M END > (7455) R439606 > (7455) C10H14N2O3S > (7455) 242.298843383789 > (7455) > (7455) 94 > (7455) G > (7455) 3 > (7455) MyriaScreenII > (7455) http://myriascreen.com/ > (7455) c1(c(cc(cc1OC)NC(N)=S)OC)OC > (7455) amino[(3,4,5-trimethoxyphenyl)amino]methane-1-thione > (7455) 5 > (7455) 4 > (7455) 2 > (7455) -3.05566811561584 > (7455) 0.784586489200592 > (7455) 3 > (7455) 3 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 N 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 2.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 O 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 -2.1600 2.5000 0.0000 O 0 0 0 0 0 0 -3.0300 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1600 -1.0000 0.0000 O 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 O 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1600 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 0.5000 0.0000 O 0 0 0 0 0 0 -3.9000 -2.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 2 0 4 22 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 16 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 1 0 23 24 1 0 24 25 1 0 24 28 1 0 24 29 1 0 25 26 1 0 26 27 2 0 M END > (7456) R439754 > (7456) C23H29NO5 > (7456) 399.486999511719 > (7456) > (7456) 94 > (7456) H > (7456) 3 > (7456) MyriaScreenII > (7456) http://myriascreen.com/ > (7456) C12=C(NC(=C(C1c1cc(cc(c1)OC)OC)C(OCC)=O)C)CC(CC2=O)(C)C > (7456) ethyl 4-(3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinol ine-3-carboxylate > (7456) 6 > (7456) 4 > (7456) 5 > (7456) -5.29622888565063 > (7456) 5.01214361190796 > (7456) 5 > (7456) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 O 0 0 0 0 0 0 1.7300 2.2500 0.0000 O 0 0 0 0 0 0 0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -2.2500 0.0000 O 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (7457) R440124 > (7457) C13H17NO3 > (7457) 235.282913208008 > (7457) > (7457) 94 > (7457) A > (7457) 4 > (7457) MyriaScreenII > (7457) http://myriascreen.com/ > (7457) c1cccc(c1)CC(C(O)=O)N1CCOCC1 > (7457) 2-morpholin-4-yl-3-phenylpropanoic acid > (7457) 4 > (7457) 4 > (7457) 3 > (7457) -3.29930329322815 > (7457) 1.25078165531158 > (7457) 3 > (7457) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.6600 1.6800 0.0000 C 0 0 0 0 0 0 -1.6600 0.7200 0.0000 C 0 0 0 0 0 0 -0.8300 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.7200 0.0000 C 0 0 0 0 0 0 0.0000 1.6800 0.0000 C 0 0 0 0 0 0 -0.8300 2.1600 0.0000 C 0 0 0 0 0 0 0.8300 2.1600 0.0000 C 0 0 0 0 0 0 1.6600 1.6800 0.0000 C 0 0 0 0 0 0 1.6600 0.7200 0.0000 N 0 0 0 0 0 0 0.8300 0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -0.7200 0.0000 N 0 0 0 0 0 0 1.6600 -1.2000 0.0000 C 0 0 0 0 0 0 1.6600 -2.1600 0.0000 C 0 0 0 0 0 0 0.0000 -2.1600 0.0000 C 0 0 0 0 0 0 0.0000 -1.2000 0.0000 C 0 0 0 0 0 0 -1.1400 -1.1600 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (7458) R440183 > (7458) C13H15BrN2 > (7458) 279.179565429688 > (7458) > (7458) 94 > (7458) B > (7458) 4 > (7458) MyriaScreenII > (7458) http://myriascreen.com/ > (7458) c1ccc2c(c1)ccnc2N1CCCC1.Br > (7458) pyrrolidinylisoquinoline, bromide > (7458) 2 > (7458) 4 > (7458) 0 > (7458) -4.76929712295532 > (7458) 5.32879018783569 > (7458) 0 > (7458) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -3.6900 0.2400 0.0000 N 0 0 0 0 0 0 -3.6900 -0.7100 0.0000 C 0 0 0 0 0 0 -2.8700 -1.1800 0.0000 N 0 0 0 0 0 0 -2.0500 -0.7100 0.0000 C 0 0 0 0 0 0 -2.0500 0.2400 0.0000 N 0 0 0 0 0 0 -1.2300 0.7100 0.0000 C 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -0.7100 0.0000 C 0 0 0 0 0 0 -1.2300 -1.1800 0.0000 N 0 0 0 0 0 0 0.4100 -1.1800 0.0000 C 0 0 0 0 0 0 0.4100 -2.1300 0.0000 C 0 0 0 0 0 0 1.2300 -2.6000 0.0000 C 0 0 0 0 0 0 2.0500 -2.1300 0.0000 C 0 0 0 0 0 0 2.0500 -1.1800 0.0000 C 0 0 0 0 0 0 1.2300 -0.7100 0.0000 C 0 0 0 0 0 0 2.8700 -2.6000 0.0000 N 0 0 0 0 0 0 3.6900 -2.1300 0.0000 C 0 0 0 0 0 0 2.8700 -3.5500 0.0000 C 0 0 0 0 0 0 -1.2300 1.6600 0.0000 C 0 0 0 0 0 0 -0.4100 2.1300 0.0000 S 0 0 0 0 0 0 -0.4100 3.0800 0.0000 C 0 0 0 0 0 0 -1.2300 3.5500 0.0000 C 0 0 0 0 0 0 -2.0500 2.1300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 19 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 16 18 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (7459) R441678 > (7459) C17H17N5S > (7459) 323.421691894531 > (7459) > (7459) 94 > (7459) C > (7459) 4 > (7459) MyriaScreenII > (7459) http://myriascreen.com/ > (7459) n1cnc2n1C(C=C(N2)c1ccc(cc1)N(C)C)c1sccc1 > (7459) dimethyl[4-(7-(2-thienyl)(4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidin-5-yl)) phenyl]amine > (7459) 5 > (7459) 4 > (7459) 1 > (7459) -4.68575763702393 > (7459) 4.02773094177246 > (7459) 0 > (7459) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 0.3800 -1.3100 0.0000 S 0 0 0 0 0 0 -0.3800 -0.8700 0.0000 C 0 0 0 0 0 0 -0.3800 0.0000 0.0000 C 0 0 0 0 0 0 1.1300 0.0000 0.0000 N 0 0 0 0 0 0 1.1300 -0.8700 0.0000 C 0 0 0 0 0 0 1.8900 -1.3100 0.0000 N 0 0 0 0 0 0 2.6400 -0.8700 0.0000 C 0 0 0 0 0 0 2.6400 0.0000 0.0000 C 0 0 0 0 0 0 -1.1300 0.4400 0.0000 C 0 0 0 0 0 0 -1.1300 1.3100 0.0000 C 0 0 0 0 0 0 -2.6400 1.3100 0.0000 C 0 0 0 0 0 0 -2.6400 0.4400 0.0000 C 0 0 0 0 0 0 -1.8900 0.0000 0.0000 S 0 0 0 0 0 0 1.1600 1.0900 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 9 1 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 12 13 1 0 M END > (7460) R443727 > (7460) C9H9BrN2S2 > (7460) 289.219940185547 > (7460) > (7460) 94 > (7460) D > (7460) 4 > (7460) MyriaScreenII > (7460) http://myriascreen.com/ > (7460) s1cc(n2c1=NCC2)c1cccs1.Br > (7460) 3-(2-thienyl)-2-imidazolino[2,1-b]1,3-thiazoline, bromide > (7460) 2 > (7460) 4 > (7460) 1 > (7460) -4.36569690704346 > (7460) 4.43488502502441 > (7460) 0 > (7460) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.8300 0.4700 0.0000 C 0 0 0 0 0 0 -2.8300 1.4000 0.0000 C 0 0 0 0 0 0 -4.4500 1.4000 0.0000 C 0 0 0 0 0 0 -4.4500 0.4700 0.0000 C 0 0 0 0 0 0 -3.6400 0.0000 0.0000 S 0 0 0 0 0 0 -2.0200 0.0000 0.0000 C 0 0 0 0 0 0 -2.0200 -0.9300 0.0000 C 0 0 0 0 0 0 -1.2100 -1.4000 0.0000 S 0 0 0 0 0 0 -0.4000 -0.9300 0.0000 C 0 0 0 0 0 0 -0.4000 0.0000 0.0000 N 0 0 0 0 0 0 0.4000 -1.4000 0.0000 N 0 0 0 0 0 0 1.2100 -0.9300 0.0000 C 0 0 0 0 0 0 2.0200 -1.4000 0.0000 C 0 0 0 0 0 0 2.8300 -0.9300 0.0000 C 0 0 0 0 0 0 2.8300 0.0000 0.0000 C 0 0 0 0 0 0 2.0200 0.4700 0.0000 C 0 0 0 0 0 0 1.2100 0.0000 0.0000 C 0 0 0 0 0 0 3.6400 0.4700 0.0000 O 0 0 0 0 0 0 4.4500 0.0000 0.0000 C 0 0 0 0 0 0 0.2800 0.9100 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 M END > (7461) R443808 > (7461) C14H13BrN2OS2 > (7461) 369.306091308594 > (7461) > (7461) 94 > (7461) E > (7461) 4 > (7461) MyriaScreenII > (7461) http://myriascreen.com/ > (7461) c1(cccs1)c1csc(n1)Nc1ccc(cc1)OC.Br > (7461) (4-methoxyphenyl)(4-(2-thienyl)(1,3-thiazol-2-yl))amine, bromide > (7461) 3 > (7461) 4 > (7461) 1 > (7461) -4.7004771232605 > (7461) 4.45640563964844 > (7461) 1 > (7461) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -1.5800 0.9500 0.0000 C 0 0 0 0 0 0 -1.5800 1.8600 0.0000 C 0 0 0 0 0 0 -3.1600 1.8600 0.0000 C 0 0 0 0 0 0 -3.1600 0.9500 0.0000 C 0 0 0 0 0 0 -2.3700 0.4900 0.0000 S 0 0 0 0 0 0 -0.7900 0.4900 0.0000 C 0 0 0 0 0 0 -0.7900 -0.4200 0.0000 C 0 0 0 0 0 0 0.0000 -0.8700 0.0000 S 0 0 0 0 0 0 0.7900 -0.4200 0.0000 C 0 0 0 0 0 0 0.7900 0.4900 0.0000 N 0 0 0 0 0 0 1.5800 -0.8700 0.0000 N 0 0 0 0 0 0 2.3700 -0.4200 0.0000 C 0 0 0 0 0 0 3.1600 -0.8700 0.0000 C 0 0 0 0 0 0 2.3700 0.4900 0.0000 C 0 0 0 0 0 0 2.4200 -1.8600 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 M END > (7462) R443832 > (7462) C10H13BrN2S2 > (7462) 305.2626953125 > (7462) > (7462) 94 > (7462) F > (7462) 4 > (7462) MyriaScreenII > (7462) http://myriascreen.com/ > (7462) c1(cccs1)c1csc(n1)NC(C)C.Br > (7462) (methylethyl)(4-(2-thienyl)(1,3-thiazol-2-yl))amine, bromide > (7462) 2 > (7462) 4 > (7462) 2 > (7462) -4.22769165039063 > (7462) 3.86021614074707 > (7462) 0 > (7462) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 3.7700 4.5700 0.0000 C 0 0 0 0 0 0 2.8100 4.4000 0.0000 C 0 0 0 0 0 0 2.4800 3.4900 0.0000 N 0 0 0 0 0 0 3.1000 2.7400 0.0000 C 0 0 0 0 0 0 4.0600 2.9100 0.0000 C 0 0 0 0 0 0 4.6900 2.1700 0.0000 C 0 0 0 0 0 0 4.3500 1.2500 0.0000 C 0 0 0 0 0 0 3.4000 1.0800 0.0000 C 0 0 0 0 0 0 2.7700 1.8300 0.0000 C 0 0 0 0 0 0 1.5200 3.3200 0.0000 C 0 0 0 0 0 0 1.1900 2.4000 0.0000 C 0 0 0 0 0 0 1.8100 1.6600 0.0000 C 0 0 0 0 0 0 1.4800 0.7400 0.0000 N 0 0 0 0 0 0 2.1100 0.0000 0.0000 C 0 0 0 0 0 0 2.9500 -0.4900 0.0000 C 0 0 0 0 0 0 3.7900 0.0000 0.0000 O 0 0 0 0 0 0 0.5200 0.5800 0.0000 C 0 0 0 0 0 0 -0.1000 1.3200 0.0000 C 0 0 0 0 0 0 -1.0600 1.1500 0.0000 O 0 0 0 0 0 0 0.2300 2.2300 0.0000 O 0 0 0 0 0 0 2.1800 5.1500 0.0000 C 0 0 0 0 0 0 2.5200 6.0600 0.0000 C 0 0 0 0 0 0 3.4700 6.2300 0.0000 C 0 0 0 0 0 0 4.1000 5.4800 0.0000 C 0 0 0 0 0 0 -1.2200 -0.5100 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 11 20 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (7463) R446106 > (7463) C19H25ClN2O3 > (7463) 364.871887207031 > (7463) > (7463) 94 > (7463) G > (7463) 4 > (7463) MyriaScreenII > (7463) http://myriascreen.com/ > (7463) c12c(n(c3c2cccc3)CC(CN(CCO)CCO)O)cccc1.Cl > (7463) 3-[bis(2-hydroxyethyl)amino]-1-carbazol-9-ylpropan-2-ol, chloride > (7463) 5 > (7463) 4 > (7463) 9 > (7463) -4.58036231994629 > (7463) 3.18448519706726 > (7463) 3 > (7463) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 -2.8500 -0.2400 0.0000 N 0 0 0 0 0 0 -2.8500 -1.1800 0.0000 C 0 0 0 0 0 0 -2.0400 -1.6500 0.0000 N 0 0 0 0 0 0 -1.2200 -1.1800 0.0000 C 0 0 0 0 0 0 -1.2200 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4100 0.2300 0.0000 C 0 0 0 0 0 0 0.4100 -0.2300 0.0000 C 0 0 0 0 0 0 0.4100 -1.1800 0.0000 C 0 0 0 0 0 0 -0.4100 -1.6500 0.0000 N 0 0 0 0 0 0 1.2200 -1.6500 0.0000 C 0 0 0 0 0 0 1.2200 -2.5900 0.0000 C 0 0 0 0 0 0 2.0400 -3.0600 0.0000 C 0 0 0 0 0 0 2.8500 -2.5900 0.0000 C 0 0 0 0 0 0 2.8500 -1.6500 0.0000 C 0 0 0 0 0 0 2.0400 -1.1800 0.0000 C 0 0 0 0 0 0 -0.4100 1.1800 0.0000 C 0 0 0 0 0 0 0.4100 1.6500 0.0000 S 0 0 0 0 0 0 0.4100 2.5900 0.0000 C 0 0 0 0 0 0 -0.4100 3.0600 0.0000 C 0 0 0 0 0 0 -1.2200 1.6500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 16 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (7464) R446696 > (7464) C15H12N4S > (7464) 280.353240966797 > (7464) > (7464) 94 > (7464) H > (7464) 4 > (7464) MyriaScreenII > (7464) http://myriascreen.com/ > (7464) n1cnc2n1C(C=C(N2)c1ccccc1)c1sccc1 > (7464) 2-(5-phenyl-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidin-7-yl)thiophene > (7464) 4 > (7464) 4 > (7464) 1 > (7464) -4.33169364929199 > (7464) 3.66695809364319 > (7464) 0 > (7464) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -2.2500 0.0000 O 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 N 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 N 0 0 0 0 0 0 1.7300 1.7500 0.0000 O 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -2.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -2.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 2 0 4 14 1 0 5 6 1 0 5 11 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (7465) R448877 > (7465) C14H12N2O2 > (7465) 240.261566162109 > (7465) > (7465) 94 > (7465) A > (7465) 5 > (7465) MyriaScreenII > (7465) http://myriascreen.com/ > (7465) c12c(Oc3c(C1NC(N)=O)cccc3)cccc2 > (7465) amino-N-xanthen-9-ylamide > (7465) 4 > (7465) 4 > (7465) 1 > (7465) -3.75097584724426 > (7465) 2.82865333557129 > (7465) 2 > (7465) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -0.8300 1.2000 0.0000 C 0 0 0 0 0 0 -0.8300 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.8300 0.2400 0.0000 C 0 0 0 0 0 0 0.8300 1.2000 0.0000 C 0 0 0 0 0 0 1.6700 1.6900 0.0000 C 0 0 0 0 0 0 2.5000 1.2000 0.0000 C 0 0 0 0 0 0 2.5000 0.2400 0.0000 C 0 0 0 0 0 0 1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2000 0.0000 C 0 0 0 0 0 0 0.8300 -1.6900 0.0000 S 0 0 0 0 0 0 -0.8300 -1.6900 0.0000 S 0 0 0 0 0 0 -0.8300 -2.6500 0.0000 C 0 0 0 0 0 0 -1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5000 0.2400 0.0000 C 0 0 0 0 0 0 -2.5000 1.2000 0.0000 C 0 0 0 0 0 0 -1.6700 1.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 2 0 10 12 1 0 12 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (7466) R451509 > (7466) C14H11NS2 > (7466) 257.380065917969 > (7466) > (7466) 94 > (7466) B > (7466) 5 > (7466) MyriaScreenII > (7466) http://myriascreen.com/ > (7466) c12c(n(c3c2cccc3)C(=S)SC)cccc1 > (7466) carbazol-9-ylmethylthiomethane-1-thione > (7466) 1 > (7466) 4 > (7466) 1 > (7466) -4.92912101745605 > (7466) 5.40647792816162 > (7466) 0 > (7466) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 0.8300 -0.4800 0.0000 S 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.9600 0.0000 C 0 0 0 0 0 0 1.6600 0.9600 0.0000 N 0 0 0 0 0 0 1.6500 0.0000 0.0000 C 0 0 0 0 0 0 2.4800 -0.4800 0.0000 O 0 0 0 0 0 0 2.4900 1.4300 0.0000 C 0 0 0 0 0 0 3.3100 0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 1.4300 0.0000 S 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 0.0000 0.0000 N 0 0 0 0 0 0 -2.4900 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3100 0.0000 0.0000 O 0 0 0 0 0 0 -2.4900 -1.4300 0.0000 C 0 0 0 0 0 0 -1.6600 0.9600 0.0000 C 0 0 0 0 0 0 -2.4900 1.4300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 10 2 0 3 4 1 0 3 9 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 2 0 12 14 1 0 15 16 1 0 M END > (7467) R451592 > (7467) C10H14N2O2S2 > (7467) 258.365447998047 > (7467) > (7467) 94 > (7467) C > (7467) 5 > (7467) MyriaScreenII > (7467) http://myriascreen.com/ > (7467) S1\C(C(N(C1=O)CC)=S)=C (C(=O)C)CC > (7467) N-ethyl-N-[(3-ethyl-2-oxo-4-thioxo(1,3-thiazolidin-5-ylidene))methyl]acetamide > (7467) 4 > (7467) 4 > (7467) 2 > (7467) -3.26635432243347 > (7467) 0.339967966079712 > (7467) 2 > (7467) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 1.3000 -0.5000 0.0000 O 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 4.7600 -0.5000 0.0000 C 0 0 0 0 0 0 4.7600 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 O 0 0 0 0 0 0 -4.7600 1.0000 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (7468) R452807 > (7468) C14H13BrN2O2 > (7468) 321.173492431641 > (7468) > (7468) 94 > (7468) D > (7468) 5 > (7468) MyriaScreenII > (7468) http://myriascreen.com/ > (7468) c1(ccc(cc1)NC(NOCc1ccccc1)=O)Br > (7468) N-(4-bromophenyl)[(phenylmethoxy)amino]carboxamide > (7468) 4 > (7468) 4 > (7468) 2 > (7468) -4.33032894134521 > (7468) 4.12387657165527 > (7468) 2 > (7468) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.7500 0.0000 O 0 0 0 0 0 0 0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 N 0 0 0 0 0 0 0.4300 0.7500 0.0000 S 0 0 0 0 0 0 1.3000 0.2500 0.0000 O 0 0 0 0 0 0 0.4300 1.7500 0.0000 O 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 2.2500 0.0000 C 0 0 0 0 0 0 2.1700 2.7500 0.0000 C 0 0 0 0 0 0 1.3000 2.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -2.2500 0.0000 C 0 0 0 0 0 0 1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -2.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -2.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 2 0 4 20 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (7469) R455113 > (7469) C19H15NO3S > (7469) 337.399047851563 > (7469) > (7469) 94 > (7469) E > (7469) 5 > (7469) MyriaScreenII > (7469) http://myriascreen.com/ > (7469) c12c(Oc3c(C1NS(=O)(=O)c1ccccc1)cccc3)cccc2 > (7469) (phenylsulfonyl)xanthen-9-ylamine > (7469) 4 > (7469) 4 > (7469) 1 > (7469) -5.02054834365845 > (7469) 5.12366914749146 > (7469) 3 > (7469) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 0.0000 -2.7500 0.0000 N 0 0 0 0 0 0 0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 2.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 3.2500 0.0000 O 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 1.7300 -2.7500 0.0000 C 0 0 0 0 0 0 3.4600 -2.7500 0.0000 C 0 0 0 0 0 0 2.6000 -3.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 O 0 0 0 0 0 0 -1.7300 -2.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 O 0 0 0 0 0 0 -3.4600 -2.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -3.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 1 0 14 20 2 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 21 22 1 0 22 23 1 0 22 26 1 0 22 27 1 0 23 24 1 0 24 25 2 0 M END > (7470) R455148 > (7470) C23H27NO3 > (7470) 365.472320556641 > (7470) > (7470) 94 > (7470) F > (7470) 5 > (7470) MyriaScreenII > (7470) http://myriascreen.com/ > (7470) C12=C(NC3=C(C1c1ccc(cc1)O)C(CC(C3)(C)C)=O)CC(CC2=O)(C)C > (7470) 9-(4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,3,4,5,6,7,9,10-octahydroacridine-1,8 -dione > (7470) 4 > (7470) 4 > (7470) 1 > (7470) -5.07335042953491 > (7470) 4.99744415283203 > (7470) 3 > (7470) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 1.5000 0.0000 N 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 1.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 S 0 0 0 0 0 0 0.0000 -2.0000 0.0000 S 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 -3.4600 0.0000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 1 0 11 12 1 0 12 13 2 0 15 16 1 0 M END > (7471) R456942 > (7471) C9H12ClN5S2 > (7471) 289.812683105469 > (7471) > (7471) 94 > (7471) G > (7471) 5 > (7471) MyriaScreenII > (7471) http://myriascreen.com/ > (7471) c1(cnc(nc1NNC(NCC=C)=S)SC)Cl > (7471) [2-(5-chloro-2-methylthiopyrimidin-4-yl)hydrazino](prop-2-enylamino)methane-1- thione > (7471) 5 > (7471) 4 > (7471) 4 > (7471) -3.13388228416443 > (7471) 0.707166731357574 > (7471) 0 > (7471) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 N 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 N 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 S 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 O 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 S 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 N 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (7472) R456950 > (7472) C11H15N3OS2 > (7472) 269.391723632813 > (7472) > (7472) 94 > (7472) H > (7472) 5 > (7472) MyriaScreenII > (7472) http://myriascreen.com/ > (7472) c1(cnc(nc1)SC)OC(=S)N1CCCCC1 > (7472) (2-methylthiopyrimidin-5-yloxy)piperidylmethane-1-thione > (7472) 4 > (7472) 4 > (7472) 1 > (7472) -3.86935830116272 > (7472) 2.2267382144928 > (7472) 1 > (7472) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 O 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -1.7500 0.0000 Cl 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (7473) R456985 > (7473) C16H12ClNO > (7473) 269.730133056641 > (7473) > (7473) 94 > (7473) A > (7473) 6 > (7473) MyriaScreenII > (7473) http://myriascreen.com/ > (7473) c12c(nc(cc1)COc1ccc(cc1)Cl)cccc2 > (7473) 4-chloro-1-(2-quinolylmethoxy)benzene > (7473) 2 > (7473) 4 > (7473) 2 > (7473) -4.75821971893311 > (7473) 4.92538070678711 > (7473) 1 > (7473) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 0.5000 0.8700 0.0000 C 0 0 0 0 0 0 -0.5000 0.8700 0.0000 C 0 0 0 0 0 0 -1.0000 0.0000 0.0000 N 0 0 0 0 0 0 -0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 1.0000 0.0000 0.0000 N 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 2.5000 -0.8700 0.0000 S 0 0 0 0 0 0 2.5000 0.8700 0.0000 N 0 0 0 0 0 0 3.5000 0.8700 0.0000 C 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 5.0000 0.0000 0.0000 C 0 0 0 0 0 0 -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 -2.5000 0.8700 0.0000 S 0 0 0 0 0 0 -2.5000 -0.8700 0.0000 N 0 0 0 0 0 0 -3.5000 -0.8700 0.0000 C 0 0 0 0 0 0 -4.0000 0.0000 0.0000 C 0 0 0 0 0 0 -5.0000 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 13 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 M END > (7474) R457000 > (7474) C12H20N4S2 > (7474) 284.449768066406 > (7474) > (7474) 94 > (7474) B > (7474) 6 > (7474) MyriaScreenII > (7474) http://myriascreen.com/ > (7474) C1CN(CCN1C(=S)NCC=C)C(=S)NCC=C > (7474) (prop-2-enylamino){4-[(prop-2-enylamino)thioxomethyl]piperazinyl}methane-1-thi one > (7474) 4 > (7474) 4 > (7474) 4 > (7474) -3.81990385055542 > (7474) 2.0044002532959 > (7474) 0 > (7474) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5000 0.0000 N 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.5000 0.0000 O 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 M END > (7475) R457051 > (7475) C10H8ClNO2 > (7475) 209.631759643555 > (7475) > (7475) 94 > (7475) C > (7475) 6 > (7475) MyriaScreenII > (7475) http://myriascreen.com/ > (7475) c12c(ncc(c1O)CO)cc(cc2)Cl > (7475) 7-chloro-3-(hydroxymethyl)quinolin-4-ol > (7475) 3 > (7475) 4 > (7475) 3 > (7475) -3.15074729919434 > (7475) 1.52737760543823 > (7475) 2 > (7475) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.9400 1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 1.2000 0.0000 C 0 0 0 0 0 0 -2.1000 1.6900 0.0000 C 0 0 0 0 0 0 0.4200 1.2000 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 O 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 2.1000 -1.6900 0.0000 C 0 0 0 0 0 0 2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 2.1000 0.2400 0.0000 C 0 0 0 0 0 0 3.7800 -1.6900 0.0000 F 0 0 0 0 0 0 1.2600 1.6900 0.0000 O 0 0 0 0 0 0 -3.7800 -0.2400 0.0000 Cl 0 0 0 0 0 0 -3.7700 1.6900 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 18 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (7476) R458163 > (7476) C14H6Cl2FNO2 > (7476) 310.110992431641 > (7476) > (7476) 94 > (7476) D > (7476) 6 > (7476) MyriaScreenII > (7476) http://myriascreen.com/ > (7476) c1(c(cc2c(c1)C(N(C2=O)c1ccc(cc1)F)=O)Cl)Cl > (7476) 5,6-dichloro-2-(4-fluorophenyl)benzo[c]azolidine-1,3-dione > (7476) 3 > (7476) 4 > (7476) 0 > (7476) -3.87136459350586 > (7476) 2.14183831214905 > (7476) 2 > (7476) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -3.3400 0.9600 0.0000 C 0 0 0 0 0 0 -3.3400 0.0000 0.0000 C 0 0 0 0 0 0 -2.5100 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 0.0000 0.0000 C 0 0 0 0 0 0 -1.6800 0.9600 0.0000 C 0 0 0 0 0 0 -2.5100 1.4400 0.0000 C 0 0 0 0 0 0 0.0000 0.9600 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 -1.4500 0.0000 O 0 0 0 0 0 0 0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 1.6700 0.0000 0.0000 N 0 0 0 0 0 0 2.5100 -0.4800 0.0000 C 0 0 0 0 0 0 3.3400 0.0000 0.0000 C 0 0 0 0 0 0 3.3400 0.9700 0.0000 O 0 0 0 0 0 0 2.5100 1.4500 0.0000 C 0 0 0 0 0 0 1.6700 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 1.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 18 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (7477) R458554 > (7477) C13H20N2O3 > (7477) 252.3134765625 > (7477) > (7477) 94 > (7477) E > (7477) 6 > (7477) MyriaScreenII > (7477) http://myriascreen.com/ > (7477) C1CCC2C(C1)C(N(C2=O)CN1CCOCC1)=O > (7477) 2-(morpholin-4-ylmethyl)-4,5,6,7,3a,7a-hexahydroisoindole-1,3-dione > (7477) 5 > (7477) 4 > (7477) 0 > (7477) -3.66026663780212 > (7477) 1.67614114284515 > (7477) 3 > (7477) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.6700 1.6900 0.0000 C 0 0 0 0 0 0 -1.6700 0.7200 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.7200 0.0000 N 0 0 0 0 0 0 0.0000 1.6900 0.0000 N 0 0 0 0 0 0 -0.8400 -0.7200 0.0000 C 0 0 0 0 0 0 0.0000 -1.2100 0.0000 N 0 0 0 0 0 0 0.8400 -0.7200 0.0000 C 0 0 0 0 0 0 1.6700 -1.2100 0.0000 C 0 0 0 0 0 0 2.5100 -0.7200 0.0000 C 0 0 0 0 0 0 2.5100 0.2400 0.0000 C 0 0 0 0 0 0 1.6700 0.7200 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 3.3500 -1.2100 0.0000 Cl 0 0 0 0 0 0 1.6700 -2.1700 0.0000 Cl 0 0 0 0 0 0 -2.5100 0.2400 0.0000 C 0 0 0 0 0 0 -3.3500 0.7200 0.0000 C 0 0 0 0 0 0 -3.3500 1.6900 0.0000 C 0 0 0 0 0 0 -2.5100 2.1700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 15 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (7478) R459062 > (7478) C13H10Cl2N4 > (7478) 293.154754638672 > (7478) > (7478) 94 > (7478) F > (7478) 6 > (7478) MyriaScreenII > (7478) http://myriascreen.com/ > (7478) c12c(n(nn2)CNc2c(c(ccc2)Cl)Cl)cccc1 > (7478) (benzotriazolylmethyl)(2,3-dichlorophenyl)amine > (7478) 4 > (7478) 4 > (7478) 2 > (7478) -4.48256778717041 > (7478) 4.32296371459961 > (7478) 0 > (7478) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.3600 1.9300 0.0000 C 0 0 0 0 0 0 -3.3600 0.9600 0.0000 C 0 0 0 0 0 0 -2.5200 0.4800 0.0000 C 0 0 0 0 0 0 -1.6900 0.9600 0.0000 C 0 0 0 0 0 0 -1.6900 1.9300 0.0000 C 0 0 0 0 0 0 -2.5200 2.4200 0.0000 C 0 0 0 0 0 0 0.0000 1.9300 0.0000 C 0 0 0 0 0 0 0.0000 0.9700 0.0000 N 0 0 0 0 0 0 -0.8500 0.4800 0.0000 C 0 0 0 0 0 0 -0.8500 -0.4900 0.0000 O 0 0 0 0 0 0 0.8400 0.4900 0.0000 C 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 2.5200 0.4900 0.0000 C 0 0 0 0 0 0 2.5200 -0.4900 0.0000 C 0 0 0 0 0 0 1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 1.6800 -1.9400 0.0000 O 0 0 0 0 0 0 0.8400 -2.4300 0.0000 C 0 0 0 0 0 0 3.3600 -0.9700 0.0000 Cl 0 0 0 0 0 0 1.6800 1.9400 0.0000 O 0 0 0 0 0 0 2.5200 2.4300 0.0000 C 0 0 0 0 0 0 0.8400 2.4200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 22 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 16 1 0 12 13 1 0 12 20 1 0 13 14 2 0 14 15 1 0 14 19 1 0 15 16 2 0 15 17 1 0 17 18 1 0 20 21 1 0 M END > (7479) R460001 > (7479) C16H12ClNO4 > (7479) 317.728332519531 > (7479) > (7479) 94 > (7479) G > (7479) 6 > (7479) MyriaScreenII > (7479) http://myriascreen.com/ > (7479) c1ccc2c(c1)C(N(C2=O)c1c(cc(c(c1)OC)Cl)OC)=O > (7479) 2-(4-chloro-2,5-dimethoxyphenyl)benzo[c]azoline-1,3-dione > (7479) 5 > (7479) 4 > (7479) 2 > (7479) -3.83707904815674 > (7479) 1.58127224445343 > (7479) 4 > (7479) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.9400 -0.4200 0.0000 C 0 0 0 0 0 0 -2.9400 -1.3900 0.0000 C 0 0 0 0 0 0 -2.1000 -1.8800 0.0000 C 0 0 0 0 0 0 -1.2600 -1.3900 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4200 0.0000 C 0 0 0 0 0 0 -2.1000 0.0700 0.0000 C 0 0 0 0 0 0 -0.4900 0.1900 0.0000 N 0 0 0 0 0 0 0.4600 -0.0400 0.0000 C 0 0 0 0 0 0 0.8800 -0.9200 0.0000 C 0 0 0 0 0 0 0.4500 -1.7900 0.0000 C 0 0 0 0 0 0 -0.5000 -2.0000 0.0000 N 0 0 0 0 0 0 0.9900 -2.6000 0.0000 C 0 0 0 0 0 0 1.9700 -2.5300 0.0000 C 0 0 0 0 0 0 2.3900 -1.6500 0.0000 C 0 0 0 0 0 0 1.8500 -0.8500 0.0000 C 0 0 0 0 0 0 2.0000 -0.5300 0.0000 O 0 0 0 0 0 0 2.5100 -3.3400 0.0000 C 0 0 0 0 0 0 2.9400 -2.5300 0.0000 C 0 0 0 0 0 0 0.9500 0.8100 0.0000 C 0 0 0 0 0 0 0.4600 1.6500 0.0000 C 0 0 0 0 0 0 1.9200 2.4900 0.0000 C 0 0 0 0 0 0 2.4100 1.6500 0.0000 C 0 0 0 0 0 0 1.9200 0.8100 0.0000 S 0 0 0 0 0 0 3.3800 1.6500 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 19 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 13 18 1 0 14 15 1 0 15 16 2 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 M END > (7480) R460818 > (7480) C19H19BrN2OS > (7480) 403.342742919922 > (7480) > (7480) 94 > (7480) H > (7480) 6 > (7480) MyriaScreenII > (7480) http://myriascreen.com/ > (7480) c1ccc2c(c1)NC(C1=C(N2)CC(CC1=O)(C)C)c1ccc(s1)Br > (7480) 11-(5-bromo(2-thienyl))-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2 ,1-f]1,4-diazepin-1-one > (7480) 3 > (7480) 4 > (7480) 1 > (7480) -4.97996711730957 > (7480) 4.92092657089233 > (7480) 1 > (7480) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.5000 0.0400 0.0000 N 0 0 0 0 0 0 -0.3700 -0.4700 0.0000 C 0 0 0 0 0 0 -0.3700 -1.4700 0.0000 C 0 0 0 0 0 0 -1.2400 -1.9600 0.0000 C 0 0 0 0 0 0 -2.1000 -1.4700 0.0000 C 0 0 0 0 0 0 -2.1000 -0.4700 0.0000 C 0 0 0 0 0 0 -1.2400 0.0400 0.0000 C 0 0 0 0 0 0 -2.9700 -1.9600 0.0000 C 0 0 0 0 0 0 -1.2400 -2.9700 0.0000 C 0 0 0 0 0 0 0.5900 1.0300 0.0000 C 0 0 0 0 0 0 1.5700 1.2500 0.0000 C 0 0 0 0 0 0 2.0700 0.3800 0.0000 C 0 0 0 0 0 0 1.4100 -0.3600 0.0000 C 0 0 0 0 0 0 1.6200 -1.3400 0.0000 O 0 0 0 0 0 0 1.9700 2.1600 0.0000 C 0 0 0 0 0 0 2.9700 2.2700 0.0000 N 0 0 0 0 0 0 1.3800 2.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 13 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 8 1 0 6 7 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 2 0 15 16 1 0 15 17 2 0 M END > (7481) ST066134 > (7481) C13H16N2O2 > (7481) 232.282318115234 > (7481) > (7481) 94 > (7481) A > (7481) 7 > (7481) MyriaScreenII > (7481) http://myriascreen.com/ > (7481) N1(c2cc(c(C)cc2)C)CC(C(N)=O)CC1=O > (7481) 1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide > (7481) 4 > (7481) 4 > (7481) 1 > (7481) -3.12434864044189 > (7481) 0.683555483818054 > (7481) 2 > (7481) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.0000 -1.0500 0.0000 N 0 0 0 0 0 0 -1.8600 -1.5600 0.0000 C 0 0 0 0 0 0 -2.7300 -1.0600 0.0000 C 0 0 0 0 0 0 -3.5900 -1.5600 0.0000 C 0 0 0 0 0 0 -3.5900 -2.5600 0.0000 C 0 0 0 0 0 0 -2.7300 -3.0600 0.0000 C 0 0 0 0 0 0 -1.8600 -2.5600 0.0000 C 0 0 0 0 0 0 -4.4600 -3.0600 0.0000 C 0 0 0 0 0 0 -4.4500 -1.0700 0.0000 C 0 0 0 0 0 0 -0.9000 -0.0600 0.0000 C 0 0 0 0 0 0 0.0800 0.1500 0.0000 C 0 0 0 0 0 0 0.5800 -0.7100 0.0000 C 0 0 0 0 0 0 -0.0900 -1.4600 0.0000 C 0 0 0 0 0 0 0.1300 -2.4400 0.0000 O 0 0 0 0 0 0 0.4900 1.0700 0.0000 C 0 0 0 0 0 0 1.4700 1.1800 0.0000 N 0 0 0 0 0 0 1.8800 2.0900 0.0000 C 0 0 0 0 0 0 2.8800 2.2000 0.0000 C 0 0 0 0 0 0 3.3700 3.0600 0.0000 C 0 0 0 0 0 0 4.3500 2.8600 0.0000 C 0 0 0 0 0 0 4.4600 1.8600 0.0000 C 0 0 0 0 0 0 3.5500 1.4500 0.0000 S 0 0 0 0 0 0 -0.1000 1.8800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 13 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 8 1 0 6 7 2 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 2 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 18 19 2 0 18 22 1 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (7482) ST066141 > (7482) C18H20N2O2S > (7482) 328.435089111328 > (7482) > (7482) 94 > (7482) B > (7482) 7 > (7482) MyriaScreenII > (7482) http://myriascreen.com/ > (7482) N1(c2cc(c(C)cc2)C)CC(C(NCc2cccs2)=O)CC1=O > (7482) [1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-N-(2-thienylmethyl)carboxamide > (7482) 4 > (7482) 4 > (7482) 3 > (7482) -4.75742053985596 > (7482) 4.23984575271606 > (7482) 2 > (7482) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.5200 -1.1600 0.0000 N 0 0 0 0 0 0 -1.4000 -1.6600 0.0000 C 0 0 0 0 0 0 -1.3800 -2.6600 0.0000 C 0 0 0 0 0 0 -2.2400 -3.1600 0.0000 C 0 0 0 0 0 0 -3.1200 -2.6600 0.0000 C 0 0 0 0 0 0 -3.1200 -1.6600 0.0000 C 0 0 0 0 0 0 -2.2600 -1.1600 0.0000 C 0 0 0 0 0 0 -4.0000 -3.1600 0.0000 C 0 0 0 0 0 0 -4.8600 -2.6600 0.0000 C 0 0 0 0 0 0 -0.4600 -0.1600 0.0000 C 0 0 0 0 0 0 0.5200 0.0700 0.0000 C 0 0 0 0 0 0 1.0400 -0.7500 0.0000 C 0 0 0 0 0 0 0.4000 -1.5100 0.0000 C 0 0 0 0 0 0 0.6500 -2.5100 0.0000 O 0 0 0 0 0 0 0.9100 1.0100 0.0000 C 0 0 0 0 0 0 1.8900 1.1600 0.0000 N 0 0 0 0 0 0 2.2600 2.0700 0.0000 C 0 0 0 0 0 0 3.2600 2.2100 0.0000 C 0 0 0 0 0 0 3.6300 3.1600 0.0000 C 0 0 0 0 0 0 4.6300 3.0600 0.0000 C 0 0 0 0 0 0 4.8600 2.1000 0.0000 C 0 0 0 0 0 0 4.0200 1.5700 0.0000 O 0 0 0 0 0 0 0.2800 1.8000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 13 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 2 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 18 19 2 0 18 22 1 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (7483) ST066142 > (7483) C18H20N2O3 > (7483) 312.368469238281 > (7483) > (7483) 94 > (7483) C > (7483) 7 > (7483) MyriaScreenII > (7483) http://myriascreen.com/ > (7483) N1(c2ccc(CC)cc2)CC(C(NCc2ccco2)=O)CC1=O > (7483) [1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-N-(2-furylmethyl)carboxamide > (7483) 5 > (7483) 4 > (7483) 3 > (7483) -4.50900268554688 > (7483) 3.6805374622345 > (7483) 3 > (7483) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.0600 0.5100 0.0000 C 0 0 0 0 0 0 -1.2000 0.9900 0.0000 N 0 0 0 0 0 0 -0.3200 0.5100 0.0000 C 0 0 0 0 0 0 0.5500 0.9900 0.0000 C 0 0 0 0 0 0 1.4200 0.5100 0.0000 N 0 0 0 0 0 0 2.2900 0.9900 0.0000 C 0 0 0 0 0 0 3.1600 0.5100 0.0000 C 0 0 0 0 0 0 4.0900 0.8200 0.0000 C 0 0 0 0 0 0 4.6800 -0.0200 0.0000 C 0 0 0 0 0 0 4.0900 -0.8000 0.0000 C 0 0 0 0 0 0 3.1600 -0.5000 0.0000 O 0 0 0 0 0 0 0.5500 2.0000 0.0000 O 0 0 0 0 0 0 -0.3200 -0.5000 0.0000 O 0 0 0 0 0 0 -2.0600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.9300 -0.9900 0.0000 C 0 0 0 0 0 0 -3.7900 -0.5000 0.0000 C 0 0 0 0 0 0 -3.7900 0.5100 0.0000 C 0 0 0 0 0 0 -2.9300 0.9900 0.0000 C 0 0 0 0 0 0 -4.6800 -1.0300 0.0000 C 0 0 0 0 0 0 -2.9300 -2.0000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 18 1 0 2 3 1 0 3 4 1 0 3 13 2 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 10 11 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (7484) ST066145 > (7484) C14H17ClN2O3 > (7484) 296.753356933594 > (7484) > (7484) 94 > (7484) D > (7484) 7 > (7484) MyriaScreenII > (7484) http://myriascreen.com/ > (7484) c1(NC(C(NCC2CCCO2)=O)=O)cc(c(C)cc1)Cl > (7484) N-(3-chloro-4-methylphenyl)-N'-(oxolan-2-ylmethyl)ethane-1,2-diamide > (7484) 5 > (7484) 4 > (7484) 3 > (7484) -3.76421904563904 > (7484) 2.2669038772583 > (7484) 3 > (7484) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.1300 -0.5100 0.0000 C 0 0 0 0 0 0 -2.1200 0.5100 0.0000 C 0 0 0 0 0 0 -2.9900 1.0100 0.0000 C 0 0 0 0 0 0 -3.8600 0.5100 0.0000 C 0 0 0 0 0 0 -3.8500 -0.5100 0.0000 C 0 0 0 0 0 0 -2.9900 -1.0000 0.0000 C 0 0 0 0 0 0 -4.7300 1.0100 0.0000 O 0 0 0 0 0 0 -4.7300 2.0000 0.0000 C 0 0 0 0 0 0 -1.2700 -1.0100 0.0000 N 0 0 0 0 0 0 -0.3900 -0.5100 0.0000 C 0 0 0 0 0 0 0.4700 -1.0100 0.0000 C 0 0 0 0 0 0 1.3400 -0.5100 0.0000 N 0 0 0 0 0 0 2.2100 -1.0100 0.0000 C 0 0 0 0 0 0 3.1100 -0.6100 0.0000 C 0 0 0 0 0 0 3.4200 -1.5600 0.0000 C 0 0 0 0 0 0 4.4200 -1.5600 0.0000 C 0 0 0 0 0 0 4.7300 -0.6100 0.0000 C 0 0 0 0 0 0 3.9200 -0.0200 0.0000 S 0 0 0 0 0 0 0.4700 -2.0000 0.0000 O 0 0 0 0 0 0 -0.3900 0.4900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 9 10 1 0 10 11 1 0 10 20 2 0 11 12 1 0 11 19 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (7485) ST066147 > (7485) C14H14N2O3S > (7485) 290.342834472656 > (7485) > (7485) 94 > (7485) E > (7485) 7 > (7485) MyriaScreenII > (7485) http://myriascreen.com/ > (7485) c1(ccc(OC)cc1)NC(C(NCc1cccs1)=O)=O > (7485) N-(4-methoxyphenyl)-N'-(2-thienylmethyl)ethane-1,2-diamide > (7485) 5 > (7485) 4 > (7485) 3 > (7485) -3.79025793075562 > (7485) 2.37975573539734 > (7485) 3 > (7485) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.1600 -0.0100 0.0000 C 0 0 0 0 0 0 -1.2900 -0.5100 0.0000 N 0 0 0 0 0 0 -0.4200 -0.0100 0.0000 C 0 0 0 0 0 0 0.4500 -0.5100 0.0000 C 0 0 0 0 0 0 1.3100 -0.0100 0.0000 N 0 0 0 0 0 0 2.1800 -0.5100 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.0100 1.0000 0.0000 C 0 0 0 0 0 0 3.8600 1.5100 0.0000 C 0 0 0 0 0 0 4.7400 1.0300 0.0000 C 0 0 0 0 0 0 4.7500 0.0300 0.0000 N 0 0 0 0 0 0 3.9000 -0.4900 0.0000 C 0 0 0 0 0 0 0.4500 -1.5100 0.0000 O 0 0 0 0 0 0 -0.4200 0.9900 0.0000 O 0 0 0 0 0 0 -3.0100 -0.5000 0.0000 C 0 0 0 0 0 0 -3.8700 -0.0100 0.0000 C 0 0 0 0 0 0 -3.8900 1.0000 0.0000 C 0 0 0 0 0 0 -3.0100 1.5000 0.0000 C 0 0 0 0 0 0 -2.1500 1.0000 0.0000 C 0 0 0 0 0 0 -4.7500 1.4900 0.0000 C 0 0 0 0 0 0 -4.7400 -0.5200 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 19 2 0 2 3 1 0 3 4 1 0 3 14 2 0 4 5 1 0 4 13 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 15 16 2 0 16 17 1 0 16 21 1 0 17 18 2 0 17 20 1 0 18 19 1 0 M END > (7486) ST066150 > (7486) C15H14ClN3O2 > (7486) 303.747894287109 > (7486) > (7486) 94 > (7486) F > (7486) 7 > (7486) MyriaScreenII > (7486) http://myriascreen.com/ > (7486) c1(NC(C(NCc2cccnc2)=O)=O)cc(c(C)cc1)Cl > (7486) N-(3-chloro-4-methylphenyl)-N'-(3-pyridylmethyl)ethane-1,2-diamide > (7486) 5 > (7486) 4 > (7486) 3 > (7486) -3.73995351791382 > (7486) 1.95698118209839 > (7486) 2 > (7486) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.2800 -0.5200 0.0000 C 0 0 0 0 0 0 -1.2700 -0.7400 0.0000 C 0 0 0 0 0 0 -1.3600 -1.7300 0.0000 N 0 0 0 0 0 0 -0.4500 -2.1400 0.0000 C 0 0 0 0 0 0 0.2200 -1.4000 0.0000 C 0 0 0 0 0 0 -0.2400 -3.1100 0.0000 O 0 0 0 0 0 0 -2.2200 -2.2400 0.0000 C 0 0 0 0 0 0 -3.0900 -1.7300 0.0000 C 0 0 0 0 0 0 -2.2200 -3.2400 0.0000 C 0 0 0 0 0 0 0.1200 0.3800 0.0000 C 0 0 0 0 0 0 1.1100 0.4900 0.0000 N 0 0 0 0 0 0 1.5100 1.4000 0.0000 C 0 0 0 0 0 0 2.5000 1.5100 0.0000 C 0 0 0 0 0 0 2.9100 2.4300 0.0000 C 0 0 0 0 0 0 2.3200 3.2400 0.0000 C 0 0 0 0 0 0 1.3200 3.1300 0.0000 C 0 0 0 0 0 0 0.9200 2.2100 0.0000 C 0 0 0 0 0 0 -0.0700 2.1000 0.0000 C 0 0 0 0 0 0 3.0900 0.7100 0.0000 C 0 0 0 0 0 0 -0.4700 1.1900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 1 0 7 9 1 0 10 11 1 0 10 20 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 19 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (7487) ST066151 > (7487) C16H22N2O2 > (7487) 274.362945556641 > (7487) > (7487) 94 > (7487) G > (7487) 7 > (7487) MyriaScreenII > (7487) http://myriascreen.com/ > (7487) C1C(C(Nc2c(cccc2C)C)=O)CC(=O)N1C(C)C > (7487) N-(2,6-dimethylphenyl)[1-(methylethyl)-5-oxopyrrolidin-3-yl]carboxamide > (7487) 4 > (7487) 4 > (7487) 2 > (7487) -4.2772650718689 > (7487) 3.48519086837769 > (7487) 2 > (7487) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.4300 -0.5600 0.0000 C 0 0 0 0 0 0 -0.6200 -1.0300 0.0000 C 0 0 0 0 0 0 0.2900 -0.5100 0.0000 N 0 0 0 0 0 0 0.2900 0.5400 0.0000 C 0 0 0 0 0 0 1.2000 1.0500 0.0000 C 0 0 0 0 0 0 2.1000 0.5100 0.0000 C 0 0 0 0 0 0 2.0900 -0.5300 0.0000 C 0 0 0 0 0 0 1.1800 -1.0500 0.0000 C 0 0 0 0 0 0 3.0100 1.0300 0.0000 C 0 0 0 0 0 0 3.9100 0.5000 0.0000 N 0 0 0 0 0 0 3.0200 2.0700 0.0000 O 0 0 0 0 0 0 -0.6300 -2.0700 0.0000 O 0 0 0 0 0 0 -2.2500 -1.0200 0.0000 C 0 0 0 0 0 0 -3.0700 -0.5500 0.0000 C 0 0 0 0 0 0 -3.0700 0.4000 0.0000 C 0 0 0 0 0 0 -2.2500 0.8600 0.0000 C 0 0 0 0 0 0 -1.4300 0.3900 0.0000 C 0 0 0 0 0 0 -3.8900 0.8800 0.0000 C 0 0 0 0 0 0 -3.9100 -1.0200 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 17 2 0 2 3 1 0 2 12 2 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 9 1 0 7 8 1 0 9 10 1 0 9 11 2 0 13 14 2 0 14 15 1 0 14 19 1 0 15 16 2 0 15 18 1 0 16 17 1 0 M END > (7488) ST066161 > (7488) C14H17ClN2O2 > (7488) 280.753967285156 > (7488) > (7488) 94 > (7488) H > (7488) 7 > (7488) MyriaScreenII > (7488) http://myriascreen.com/ > (7488) c1(C(N2CCC(C(N)=O)CC2)=O)cc(c(C)cc1)Cl > (7488) 1-[(3-chloro-4-methylphenyl)carbonyl]piperidine-4-carboxamide > (7488) 4 > (7488) 4 > (7488) 2 > (7488) -3.62579846382141 > (7488) 1.81893539428711 > (7488) 2 > (7488) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.6400 0.0100 0.0000 C 0 0 0 0 0 0 1.6100 0.0100 0.0000 N 0 0 0 0 0 0 2.1500 -0.8600 0.0000 C 0 0 0 0 0 0 3.1300 -0.8600 0.0000 C 0 0 0 0 0 0 3.6300 0.0100 0.0000 C 0 0 0 0 0 0 3.1300 0.8600 0.0000 C 0 0 0 0 0 0 2.1500 0.8600 0.0000 C 0 0 0 0 0 0 4.6200 0.0100 0.0000 C 0 0 0 0 0 0 5.0800 -0.8200 0.0000 N 0 0 0 0 0 0 5.1200 0.8600 0.0000 O 0 0 0 0 0 0 0.1500 0.8300 0.0000 N 0 0 0 0 0 0 -1.2900 0.0100 0.0000 C 0 0 0 0 0 0 -0.8000 -0.8200 0.0000 C 0 0 0 0 0 0 0.1500 -0.8200 0.0000 S 0 0 0 0 0 0 -2.2400 0.0100 0.0000 C 0 0 0 0 0 0 -2.7300 0.8300 0.0000 C 0 0 0 0 0 0 -3.6800 0.8300 0.0000 C 0 0 0 0 0 0 -4.1700 0.0100 0.0000 C 0 0 0 0 0 0 -3.6800 -0.8200 0.0000 C 0 0 0 0 0 0 -2.7300 -0.8200 0.0000 C 0 0 0 0 0 0 -5.1200 0.0100 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 14 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 8 10 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 M END > (7489) ST066186 > (7489) C15H16ClN3OS > (7489) 321.830352783203 > (7489) > (7489) 94 > (7489) A > (7489) 8 > (7489) MyriaScreenII > (7489) http://myriascreen.com/ > (7489) c1(N2CCC(C(N)=O)CC2)nc(c2ccc(Cl)cc2)cs1 > (7489) 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide > (7489) 4 > (7489) 4 > (7489) 1 > (7489) -4.06060838699341 > (7489) 2.66402792930603 > (7489) 1 > (7489) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.9900 -0.1200 0.0000 C 0 0 0 0 0 0 -1.1400 0.4200 0.0000 N 0 0 0 0 0 0 -0.3200 -0.0200 0.0000 C 0 0 0 0 0 0 0.4500 0.6500 0.0000 C 0 0 0 0 0 0 1.2800 0.1900 0.0000 N 0 0 0 0 0 0 2.1100 0.7100 0.0000 C 0 0 0 0 0 0 2.9700 0.2600 0.0000 C 0 0 0 0 0 0 3.1300 -0.7700 0.0000 C 0 0 0 0 0 0 4.1400 -0.9000 0.0000 C 0 0 0 0 0 0 4.5900 0.0200 0.0000 C 0 0 0 0 0 0 3.8600 0.6800 0.0000 O 0 0 0 0 0 0 0.4100 1.7100 0.0000 O 0 0 0 0 0 0 -0.2600 -1.1000 0.0000 O 0 0 0 0 0 0 -2.8800 0.3600 0.0000 C 0 0 0 0 0 0 -3.7100 -0.1900 0.0000 C 0 0 0 0 0 0 -3.6800 -1.1800 0.0000 C 0 0 0 0 0 0 -2.7800 -1.6200 0.0000 C 0 0 0 0 0 0 -1.9700 -1.1000 0.0000 C 0 0 0 0 0 0 -4.5000 -1.7100 0.0000 C 0 0 0 0 0 0 -4.5900 0.3100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 18 1 0 2 3 1 0 3 4 1 0 3 13 2 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 10 11 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (7490) ST066193 > (7490) C15H20N2O3 > (7490) 276.335479736328 > (7490) > (7490) 94 > (7490) B > (7490) 8 > (7490) MyriaScreenII > (7490) http://myriascreen.com/ > (7490) c1(NC(C(NCC2CCCO2)=O)=O)cc(c(C)cc1)C > (7490) N-(3,4-dimethylphenyl)-N'-(oxolan-2-ylmethyl)ethane-1,2-diamide > (7490) 5 > (7490) 4 > (7490) 3 > (7490) -3.77930426597595 > (7490) 2.31637811660767 > (7490) 3 > (7490) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.7900 -0.0900 0.0000 C 0 0 0 0 0 0 -1.8300 0.2100 0.0000 C 0 0 0 0 0 0 -1.1000 -0.4600 0.0000 N 0 0 0 0 0 0 -0.1500 -0.1500 0.0000 C 0 0 0 0 0 0 0.6000 -0.8200 0.0000 C 0 0 0 0 0 0 1.5500 -0.5200 0.0000 C 0 0 0 0 0 0 1.7600 0.4700 0.0000 C 0 0 0 0 0 0 2.7100 0.7700 0.0000 C 0 0 0 0 0 0 3.4600 0.1000 0.0000 C 0 0 0 0 0 0 3.2500 -0.8800 0.0000 C 0 0 0 0 0 0 2.3000 -1.1900 0.0000 C 0 0 0 0 0 0 4.4100 0.4100 0.0000 Cl 0 0 0 0 0 0 -1.6300 1.1900 0.0000 O 0 0 0 0 0 0 -3.6000 0.4900 0.0000 N 0 0 0 0 0 0 -4.4100 -0.0900 0.0000 C 0 0 0 0 0 0 -4.1000 -1.0500 0.0000 N 0 0 0 0 0 0 -3.1000 -1.0500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 17 1 0 2 3 1 0 2 13 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (7491) ST066215 > (7491) C11H11ClN4O > (7491) 250.687393188477 > (7491) > (7491) 94 > (7491) C > (7491) 8 > (7491) MyriaScreenII > (7491) http://myriascreen.com/ > (7491) c1(C(NCCc2ccc(Cl)cc2)=O)ncn[nH]1 > (7491) 1H-1,2,4-triazol-5-yl-N-[2-(4-chlorophenyl)ethyl]carboxamide > (7491) 5 > (7491) 4 > (7491) 3 > (7491) -3.3546679019928 > (7491) 1.71854782104492 > (7491) 1 > (7491) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.8300 -0.5300 0.0000 N 0 0 0 0 0 0 -2.3500 0.3400 0.0000 C 0 0 0 0 0 0 -1.7800 1.2700 0.0000 C 0 0 0 0 0 0 -2.2900 2.1000 0.0000 C 0 0 0 0 0 0 -3.3300 2.1000 0.0000 C 0 0 0 0 0 0 -3.8600 1.2700 0.0000 C 0 0 0 0 0 0 -3.3400 0.3400 0.0000 C 0 0 0 0 0 0 -3.8300 3.0200 0.0000 Cl 0 0 0 0 0 0 -0.8300 -0.5300 0.0000 C 0 0 0 0 0 0 -0.3800 -1.3200 0.0000 C 0 0 0 0 0 0 -0.8500 -2.0600 0.0000 C 0 0 0 0 0 0 -1.8400 -2.0600 0.0000 C 0 0 0 0 0 0 -2.3200 -2.9500 0.0000 O 0 0 0 0 0 0 0.5500 -1.3200 0.0000 C 0 0 0 0 0 0 0.9900 -2.1400 0.0000 N 0 0 0 0 0 0 1.9500 -2.1400 0.0000 C 0 0 0 0 0 0 2.4200 -1.3500 0.0000 C 0 0 0 0 0 0 3.4100 -1.3500 0.0000 C 0 0 0 0 0 0 3.8600 -2.1700 0.0000 C 0 0 0 0 0 0 3.3800 -3.0200 0.0000 C 0 0 0 0 0 0 2.4200 -3.0200 0.0000 N 0 0 0 0 0 0 1.9800 -0.4900 0.0000 C 0 0 0 0 0 0 0.9800 -0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 12 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 2 0 14 15 1 0 14 23 2 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (7492) ST066229 > (7492) C17H16ClN3O2 > (7492) 329.785766601563 > (7492) > (7492) 94 > (7492) D > (7492) 8 > (7492) MyriaScreenII > (7492) http://myriascreen.com/ > (7492) N1(c2ccc(Cl)cc2)CC(C(Nc2c(cccn2)C)=O)CC1=O > (7492) [1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-N-(3-methyl(2-pyridyl))carboxamide > (7492) 5 > (7492) 4 > (7492) 1 > (7492) -4.26016330718994 > (7492) 2.77443337440491 > (7492) 2 > (7492) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 2.2600 0.2800 0.0000 C 0 0 0 0 0 0 1.7900 -0.6300 0.0000 S 0 0 0 0 0 0 2.4900 -1.3200 0.0000 C 0 0 0 0 0 0 3.3600 -0.9100 0.0000 N 0 0 0 0 0 0 3.2500 0.0600 0.0000 N 0 0 0 0 0 0 2.3400 -2.3200 0.0000 C 0 0 0 0 0 0 1.4200 -2.7100 0.0000 O 0 0 0 0 0 0 1.2600 -3.7100 0.0000 C 0 0 0 0 0 0 1.9300 1.2100 0.0000 N 0 0 0 0 0 0 0.9300 1.3800 0.0000 C 0 0 0 0 0 0 0.5900 2.3200 0.0000 C 0 0 0 0 0 0 -0.4000 2.5300 0.0000 C 0 0 0 0 0 0 -1.0700 1.8000 0.0000 C 0 0 0 0 0 0 -2.0500 2.0500 0.0000 C 0 0 0 0 0 0 -2.3400 2.9800 0.0000 C 0 0 0 0 0 0 -1.6700 3.7100 0.0000 C 0 0 0 0 0 0 -0.7000 3.5000 0.0000 C 0 0 0 0 0 0 -3.3600 3.1900 0.0000 Cl 0 0 0 0 0 0 0.2900 0.6200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 19 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (7493) ST066248 > (7493) C12H12ClN3O2S > (7493) 297.765014648438 > (7493) > (7493) 94 > (7493) E > (7493) 8 > (7493) MyriaScreenII > (7493) http://myriascreen.com/ > (7493) c1(sc(COC)nn1)NC(Cc1ccc(Cl)cc1)=O > (7493) 2-(4-chlorophenyl)-N-[5-(methoxymethyl)(1,3,4-thiadiazol-2-yl)]acetamide > (7493) 5 > (7493) 4 > (7493) 3 > (7493) -3.62644624710083 > (7493) 1.51886427402496 > (7493) 2 > (7493) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.4400 0.0400 0.0000 C 0 0 0 0 0 0 1.4300 0.1200 0.0000 S 0 0 0 0 0 0 1.6700 1.1000 0.0000 C 0 0 0 0 0 0 0.8000 1.6100 0.0000 N 0 0 0 0 0 0 0.0700 0.9800 0.0000 N 0 0 0 0 0 0 2.5700 1.4900 0.0000 C 0 0 0 0 0 0 2.6900 2.4800 0.0000 C 0 0 0 0 0 0 3.6400 2.8600 0.0000 O 0 0 0 0 0 0 3.7700 3.8800 0.0000 C 0 0 0 0 0 0 4.6800 4.2800 0.0000 C 0 0 0 0 0 0 -0.1000 -0.8100 0.0000 N 0 0 0 0 0 0 -1.0900 -0.8100 0.0000 C 0 0 0 0 0 0 -1.6300 -1.6800 0.0000 C 0 0 0 0 0 0 -2.5800 -1.6600 0.0000 C 0 0 0 0 0 0 -3.1000 -2.5400 0.0000 C 0 0 0 0 0 0 -2.6600 -3.4000 0.0000 C 0 0 0 0 0 0 -3.1500 -4.2800 0.0000 C 0 0 0 0 0 0 -4.1900 -4.2600 0.0000 C 0 0 0 0 0 0 -4.6800 -3.3600 0.0000 C 0 0 0 0 0 0 -4.1600 -2.5000 0.0000 C 0 0 0 0 0 0 -1.5900 -0.0400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 21 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (7494) ST066262 > (7494) C15H19N3O2S > (7494) 305.40087890625 > (7494) > (7494) 94 > (7494) F > (7494) 8 > (7494) MyriaScreenII > (7494) http://myriascreen.com/ > (7494) c1(sc(CCOCC)nn1)NC(CCc1ccccc1)=O > (7494) N-[5-(2-ethoxyethyl)(1,3,4-thiadiazol-2-yl)]-3-phenylpropanamide > (7494) 5 > (7494) 4 > (7494) 6 > (7494) -3.97510552406311 > (7494) 2.12285017967224 > (7494) 2 > (7494) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.6600 -1.2600 0.0000 C 0 0 0 0 0 0 -0.8500 -1.6900 0.0000 C 0 0 0 0 0 0 -1.0200 -2.6600 0.0000 C 0 0 0 0 0 0 -1.9600 -2.8000 0.0000 O 0 0 0 0 0 0 -2.3600 -1.8800 0.0000 N 0 0 0 0 0 0 -0.6500 -3.6400 0.0000 C 0 0 0 0 0 0 0.0700 -1.3300 0.0000 C 0 0 0 0 0 0 1.0600 -1.3300 0.0000 N 0 0 0 0 0 0 1.7700 -0.6500 0.0000 C 0 0 0 0 0 0 1.5400 0.3300 0.0000 C 0 0 0 0 0 0 2.2500 1.0100 0.0000 C 0 0 0 0 0 0 2.0200 1.9700 0.0000 O 0 0 0 0 0 0 2.7200 2.6600 0.0000 C 0 0 0 0 0 0 3.7100 2.3700 0.0000 C 0 0 0 0 0 0 2.4700 3.6400 0.0000 C 0 0 0 0 0 0 -0.0300 -0.1600 0.0000 O 0 0 0 0 0 0 -2.1300 -0.4500 0.0000 C 0 0 0 0 0 0 -1.6800 0.3900 0.0000 C 0 0 0 0 0 0 -2.2000 1.2900 0.0000 C 0 0 0 0 0 0 -3.2400 1.2900 0.0000 C 0 0 0 0 0 0 -3.7100 0.4000 0.0000 C 0 0 0 0 0 0 -3.1400 -0.4600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 17 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 6 1 0 4 5 1 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (7495) ST066264 > (7495) C17H22N2O3 > (7495) 302.373352050781 > (7495) > (7495) 94 > (7495) G > (7495) 8 > (7495) MyriaScreenII > (7495) http://myriascreen.com/ > (7495) c1(c(c(C)on1)C(NCCCOC(C)C)=O)c1ccccc1 > (7495) N-[3-(methylethoxy)propyl](5-methyl-3-phenylisoxazol-4-yl)carboxamide > (7495) 5 > (7495) 4 > (7495) 6 > (7495) -4.34886455535889 > (7495) 3.33798217773438 > (7495) 3 > (7495) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 2.0500 0.1000 0.0000 C 0 0 0 0 0 0 2.9900 0.4900 0.0000 C 0 0 0 0 0 0 3.0900 1.4900 0.0000 C 0 0 0 0 0 0 4.0000 1.8800 0.0000 C 0 0 0 0 0 0 4.1300 2.8800 0.0000 C 0 0 0 0 0 0 3.3200 3.4600 0.0000 C 0 0 0 0 0 0 2.4000 3.0800 0.0000 C 0 0 0 0 0 0 2.2900 2.0700 0.0000 C 0 0 0 0 0 0 3.4400 4.4800 0.0000 Cl 0 0 0 0 0 0 1.7500 -0.8700 0.0000 S 0 0 0 0 0 0 0.7500 -0.8400 0.0000 C 0 0 0 0 0 0 0.4600 0.1000 0.0000 N 0 0 0 0 0 0 1.2700 0.6800 0.0000 N 0 0 0 0 0 0 0.1500 -1.6600 0.0000 N 0 0 0 0 0 0 -0.8300 -1.6600 0.0000 C 0 0 0 0 0 0 -1.2900 -2.5700 0.0000 C 0 0 0 0 0 0 -2.2700 -2.6200 0.0000 C 0 0 0 0 0 0 -2.6900 -3.5100 0.0000 O 0 0 0 0 0 0 -3.7000 -3.5900 0.0000 C 0 0 0 0 0 0 -4.1300 -4.4800 0.0000 C 0 0 0 0 0 0 -1.4300 -0.8400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 13 2 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (7496) ST066274 > (7496) C14H16ClN3O2S > (7496) 325.818756103516 > (7496) > (7496) 94 > (7496) H > (7496) 8 > (7496) MyriaScreenII > (7496) http://myriascreen.com/ > (7496) c1(Cc2ccc(Cl)cc2)sc(NC(CCOCC)=O)nn1 > (7496) N-{5-[(4-chlorophenyl)methyl](1,3,4-thiadiazol-2-yl)}-3-ethoxypropanamide > (7496) 5 > (7496) 4 > (7496) 5 > (7496) -4.04128742218018 > (7496) 2.35499787330627 > (7496) 2 > (7496) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.4200 0.5700 0.0000 C 0 0 0 0 0 0 0.5600 0.5400 0.0000 S 0 0 0 0 0 0 0.8700 1.4800 0.0000 C 0 0 0 0 0 0 0.0700 2.0900 0.0000 N 0 0 0 0 0 0 -0.7200 1.5000 0.0000 N 0 0 0 0 0 0 1.8200 1.8500 0.0000 C 0 0 0 0 0 0 2.5800 1.2800 0.0000 C 0 0 0 0 0 0 3.5400 1.6700 0.0000 C 0 0 0 0 0 0 4.3300 1.1000 0.0000 C 0 0 0 0 0 0 5.2800 1.4300 0.0000 C 0 0 0 0 0 0 5.3800 2.4600 0.0000 C 0 0 0 0 0 0 4.5800 3.0600 0.0000 C 0 0 0 0 0 0 3.6600 2.6500 0.0000 C 0 0 0 0 0 0 -1.0900 -0.2300 0.0000 N 0 0 0 0 0 0 -2.0800 -0.2300 0.0000 C 0 0 0 0 0 0 -2.5400 -1.1500 0.0000 C 0 0 0 0 0 0 -3.5100 -1.2000 0.0000 C 0 0 0 0 0 0 -3.9300 -2.0800 0.0000 O 0 0 0 0 0 0 -4.9500 -2.1600 0.0000 C 0 0 0 0 0 0 -5.3800 -3.0600 0.0000 C 0 0 0 0 0 0 -2.6800 0.5900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 14 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (7497) ST066275 > (7497) C15H19N3O2S > (7497) 305.40087890625 > (7497) > (7497) 94 > (7497) A > (7497) 9 > (7497) MyriaScreenII > (7497) http://myriascreen.com/ > (7497) c1(sc(CCc2ccccc2)nn1)NC(CCOCC)=O > (7497) 3-ethoxy-N-[5-(2-phenylethyl)(1,3,4-thiadiazol-2-yl)]propanamide > (7497) 5 > (7497) 4 > (7497) 6 > (7497) -3.97555470466614 > (7497) 2.12329959869385 > (7497) 2 > (7497) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 3.0400 -1.0100 0.0000 C 0 0 0 0 0 0 3.0400 -2.0000 0.0000 C 0 0 0 0 0 0 2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 1.3100 -2.0100 0.0000 C 0 0 0 0 0 0 1.3100 -1.0000 0.0000 N 0 0 0 0 0 0 2.1800 -0.5000 0.0000 C 0 0 0 0 0 0 0.4500 -0.5100 0.0000 C 0 0 0 0 0 0 -0.4200 -1.0100 0.0000 C 0 0 0 0 0 0 -1.2900 -0.5100 0.0000 N 0 0 0 0 0 0 -2.1500 -1.0100 0.0000 C 0 0 0 0 0 0 -3.0200 -0.5100 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.9900 0.0000 C 0 0 0 0 0 0 -4.7600 0.4900 0.0000 C 0 0 0 0 0 0 -4.7600 -0.5100 0.0000 C 0 0 0 0 0 0 -3.8900 -1.0100 0.0000 C 0 0 0 0 0 0 -3.9000 2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 2.5000 0.0000 O 0 0 0 0 0 0 -2.1600 2.0100 0.0000 C 0 0 0 0 0 0 -4.7700 2.5000 0.0000 O 0 0 0 0 0 0 -0.4200 -2.0100 0.0000 O 0 0 0 0 0 0 3.9000 -2.5000 0.0000 C 0 0 0 0 0 0 4.7600 -2.0100 0.0000 C 0 0 0 0 0 0 4.7700 -1.0100 0.0000 C 0 0 0 0 0 0 3.9000 -0.5100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 21 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 17 18 1 0 17 20 2 0 18 19 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (7498) ST066294 > (7498) C20H22N2O3 > (7498) 338.406372070313 > (7498) > (7498) 94 > (7498) B > (7498) 9 > (7498) MyriaScreenII > (7498) http://myriascreen.com/ > (7498) c12c(CCN(C1)CC(NCc1cc(ccc1)C(OC)=O)=O)cccc2 > (7498) methyl 3-[(2-(2-1,2,3,4-tetrahydroisoquinolyl)acetylamino)methyl]benzoate > (7498) 5 > (7498) 4 > (7498) 6 > (7498) -4.63011837005615 > (7498) 3.59376621246338 > (7498) 3 > (7498) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 1.8000 -0.1000 0.0000 C 0 0 0 0 0 0 2.7900 0.0300 0.0000 C 0 0 0 0 0 0 3.1600 1.0000 0.0000 C 0 0 0 0 0 0 4.1500 1.1500 0.0000 C 0 0 0 0 0 0 4.5100 2.0700 0.0000 C 0 0 0 0 0 0 3.8800 2.8500 0.0000 C 0 0 0 0 0 0 2.8900 2.6900 0.0000 C 0 0 0 0 0 0 2.5400 1.7500 0.0000 C 0 0 0 0 0 0 4.2200 3.8300 0.0000 O 0 0 0 0 0 0 3.5900 4.5800 0.0000 C 0 0 0 0 0 0 1.4400 -1.0400 0.0000 S 0 0 0 0 0 0 0.4600 -0.9900 0.0000 C 0 0 0 0 0 0 0.2000 -0.0500 0.0000 N 0 0 0 0 0 0 1.0200 0.5100 0.0000 N 0 0 0 0 0 0 -0.2200 -1.7600 0.0000 N 0 0 0 0 0 0 -1.2100 -1.7600 0.0000 C 0 0 0 0 0 0 -1.6700 -2.6700 0.0000 C 0 0 0 0 0 0 -2.6400 -2.7200 0.0000 C 0 0 0 0 0 0 -3.0600 -3.6100 0.0000 O 0 0 0 0 0 0 -4.0800 -3.6900 0.0000 C 0 0 0 0 0 0 -4.5100 -4.5800 0.0000 C 0 0 0 0 0 0 -1.8100 -0.9400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 14 2 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 22 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (7499) ST066358 > (7499) C15H19N3O3S > (7499) 321.400268554688 > (7499) > (7499) 94 > (7499) C > (7499) 9 > (7499) MyriaScreenII > (7499) http://myriascreen.com/ > (7499) c1(Cc2ccc(OC)cc2)sc(NC(CCOCC)=O)nn1 > (7499) 3-ethoxy-N-{5-[(4-methoxyphenyl)methyl](1,3,4-thiadiazol-2-yl)}propanamide > (7499) 6 > (7499) 4 > (7499) 5 > (7499) -3.88483834266663 > (7499) 1.72116339206696 > (7499) 3 > (7499) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 1.7000 2.2400 0.0000 C 0 0 0 0 0 0 1.0200 1.4500 0.0000 N 0 0 0 0 0 0 0.0300 1.4500 0.0000 C 0 0 0 0 0 0 -0.4000 0.5600 0.0000 C 0 0 0 0 0 0 -1.4000 0.4900 0.0000 C 0 0 0 0 0 0 -1.8600 -0.4200 0.0000 C 0 0 0 0 0 0 -2.8500 -0.4200 0.0000 C 0 0 0 0 0 0 -3.3400 -1.3100 0.0000 C 0 0 0 0 0 0 -2.8500 -2.1500 0.0000 C 0 0 0 0 0 0 -1.8300 -2.1500 0.0000 C 0 0 0 0 0 0 -1.3400 -1.3100 0.0000 C 0 0 0 0 0 0 -3.3400 -3.0300 0.0000 O 0 0 0 0 0 0 -2.8300 -3.9200 0.0000 C 0 0 0 0 0 0 -0.3900 2.3200 0.0000 O 0 0 0 0 0 0 2.6600 2.0500 0.0000 N 0 0 0 0 0 0 3.3400 2.7500 0.0000 C 0 0 0 0 0 0 3.0200 3.7200 0.0000 C 0 0 0 0 0 0 2.0400 3.9200 0.0000 C 0 0 0 0 0 0 1.3800 3.1600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 19 2 0 2 3 1 0 3 4 1 0 3 14 2 0 4 5 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (7500) ST066376 > (7500) C14H15N3O2 > (7500) 257.292114257813 > (7500) > (7500) 94 > (7500) D > (7500) 9 > (7500) MyriaScreenII > (7500) http://myriascreen.com/ > (7500) c1(NC(CCc2ccc(OC)cc2)=O)ncccn1 > (7500) 3-(4-methoxyphenyl)-N-pyrimidin-2-ylpropanamide > (7500) 5 > (7500) 4 > (7500) 2 > (7500) -3.61106085777283 > (7500) 1.61052405834198 > (7500) 2 > (7500) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 1.8400 2.3500 0.0000 C 0 0 0 0 0 0 1.1900 1.5500 0.0000 N 0 0 0 0 0 0 0.1900 1.5500 0.0000 C 0 0 0 0 0 0 -0.2300 0.6700 0.0000 C 0 0 0 0 0 0 -1.2300 0.5900 0.0000 C 0 0 0 0 0 0 -1.6900 -0.3200 0.0000 C 0 0 0 0 0 0 -2.6800 -0.3200 0.0000 C 0 0 0 0 0 0 -3.1700 -1.2000 0.0000 C 0 0 0 0 0 0 -2.6800 -2.0500 0.0000 C 0 0 0 0 0 0 -1.6600 -2.0500 0.0000 C 0 0 0 0 0 0 -1.1800 -1.2000 0.0000 C 0 0 0 0 0 0 -3.1700 -2.9300 0.0000 O 0 0 0 0 0 0 -2.6600 -3.8100 0.0000 C 0 0 0 0 0 0 -0.2200 2.4200 0.0000 O 0 0 0 0 0 0 1.4300 3.0300 0.0000 N 0 0 0 0 0 0 2.7700 3.8100 0.0000 N 0 0 0 0 0 0 3.1700 3.1200 0.0000 C 0 0 0 0 0 0 2.7600 2.3000 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 18 1 0 2 3 1 0 3 4 1 0 3 14 2 0 4 5 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (7501) ST066379 > (7501) C12H13N3O2S > (7501) 263.320251464844 > (7501) > (7501) 94 > (7501) E > (7501) 9 > (7501) MyriaScreenII > (7501) http://myriascreen.com/ > (7501) c1(NC(CCc2ccc(OC)cc2)=O)nncs1 > (7501) 3-(4-methoxyphenyl)-N-(1,3,4-thiadiazol-2-yl)propanamide > (7501) 5 > (7501) 4 > (7501) 2 > (7501) -3.56018447875977 > (7501) 1.6364084482193 > (7501) 2 > (7501) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.8200 1.7400 0.0000 C 0 0 0 0 0 0 1.8200 1.7500 0.0000 S 0 0 0 0 0 0 2.1000 2.7200 0.0000 C 0 0 0 0 0 0 1.2500 3.2700 0.0000 N 0 0 0 0 0 0 0.4700 2.6600 0.0000 N 0 0 0 0 0 0 3.0300 3.0900 0.0000 C 0 0 0 0 0 0 3.1500 4.0700 0.0000 O 0 0 0 0 0 0 4.0900 4.4600 0.0000 C 0 0 0 0 0 0 0.2700 0.9000 0.0000 N 0 0 0 0 0 0 -0.7200 0.9000 0.0000 C 0 0 0 0 0 0 -1.1500 0.0100 0.0000 C 0 0 0 0 0 0 -2.1500 -0.0500 0.0000 C 0 0 0 0 0 0 -2.6100 -0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 -1.8500 0.0000 C 0 0 0 0 0 0 -2.5800 -2.7000 0.0000 C 0 0 0 0 0 0 -3.6100 -2.7000 0.0000 C 0 0 0 0 0 0 -4.0900 -1.8500 0.0000 C 0 0 0 0 0 0 -3.6100 -0.9700 0.0000 C 0 0 0 0 0 0 -4.0900 -3.5800 0.0000 O 0 0 0 0 0 0 -3.5800 -4.4600 0.0000 C 0 0 0 0 0 0 -1.1400 1.7700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 21 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 M END > (7502) ST066381 > (7502) C14H17N3O3S > (7502) 307.373413085938 > (7502) > (7502) 94 > (7502) F > (7502) 9 > (7502) MyriaScreenII > (7502) http://myriascreen.com/ > (7502) c1(sc(COC)nn1)NC(CCc1ccc(OC)cc1)=O > (7502) N-[5-(methoxymethyl)(1,3,4-thiadiazol-2-yl)]-3-(4-methoxyphenyl)propanamide > (7502) 6 > (7502) 4 > (7502) 4 > (7502) -3.69498991966248 > (7502) 1.3609025478363 > (7502) 3 > (7502) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.0700 -0.8400 0.0000 C 0 0 0 0 0 0 -0.9300 -0.7400 0.0000 C 0 0 0 0 0 0 -1.5400 -1.4700 0.0000 C 0 0 0 0 0 0 -1.1600 -2.4200 0.0000 C 0 0 0 0 0 0 -0.1500 -2.5100 0.0000 C 0 0 0 0 0 0 0.4700 -1.7100 0.0000 C 0 0 0 0 0 0 -2.5000 -1.3400 0.0000 N 0 0 0 0 0 0 -3.1100 -2.1600 0.0000 C 0 0 0 0 0 0 -4.1200 -2.0600 0.0000 C 0 0 0 0 0 0 -4.7200 -2.8300 0.0000 C 0 0 0 0 0 0 -2.7100 -3.0800 0.0000 O 0 0 0 0 0 0 0.7100 -0.0500 0.0000 C 0 0 0 0 0 0 1.7100 -0.0500 0.0000 N 0 0 0 0 0 0 2.3100 0.7800 0.0000 C 0 0 0 0 0 0 3.3200 0.7800 0.0000 S 0 0 0 0 0 0 3.6100 1.7400 0.0000 C 0 0 0 0 0 0 2.7600 2.2900 0.0000 N 0 0 0 0 0 0 1.9900 1.6900 0.0000 N 0 0 0 0 0 0 4.5600 2.0900 0.0000 C 0 0 0 0 0 0 4.7200 3.0800 0.0000 C 0 0 0 0 0 0 0.3200 0.8700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 11 2 0 9 10 1 0 12 13 1 0 12 21 2 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 19 20 1 0 M END > (7503) ST066399 > (7503) C14H16N4O2S > (7503) 304.372802734375 > (7503) > (7503) 94 > (7503) G > (7503) 9 > (7503) MyriaScreenII > (7503) http://myriascreen.com/ > (7503) c1(cc(ccc1)NC(CC)=O)C(Nc1sc(CC)nn1)=O > (7503) N-{3-[N-(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}propanamide > (7503) 6 > (7503) 4 > (7503) 3 > (7503) -3.73279166221619 > (7503) 1.83673739433289 > (7503) 2 > (7503) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.7200 -0.4200 0.0000 C 0 0 0 0 0 0 -1.7200 -0.3600 0.0000 N 0 0 0 0 0 0 -1.2700 0.5300 0.0000 C 0 0 0 0 0 0 -0.2800 0.5800 0.0000 C 0 0 0 0 0 0 0.2700 -0.2500 0.0000 C 0 0 0 0 0 0 1.2700 -0.2000 0.0000 C 0 0 0 0 0 0 1.7200 0.7000 0.0000 C 0 0 0 0 0 0 2.7200 0.7500 0.0000 C 0 0 0 0 0 0 3.2700 -0.0800 0.0000 C 0 0 0 0 0 0 2.8200 -0.9800 0.0000 C 0 0 0 0 0 0 1.8200 -1.0300 0.0000 C 0 0 0 0 0 0 4.2700 -0.0300 0.0000 O 0 0 0 0 0 0 4.7200 0.8600 0.0000 C 0 0 0 0 0 0 -1.8200 1.3700 0.0000 O 0 0 0 0 0 0 -3.2700 0.4200 0.0000 C 0 0 0 0 0 0 -4.2700 0.3600 0.0000 C 0 0 0 0 0 0 -4.7200 -0.5300 0.0000 C 0 0 0 0 0 0 -4.1700 -1.3700 0.0000 N 0 0 0 0 0 0 -3.1700 -1.3100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 19 1 0 2 3 1 0 3 4 1 0 3 14 2 0 4 5 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (7504) ST066415 > (7504) C15H16N2O2 > (7504) 256.304321289063 > (7504) > (7504) 94 > (7504) H > (7504) 9 > (7504) MyriaScreenII > (7504) http://myriascreen.com/ > (7504) c1(NC(CCc2ccc(OC)cc2)=O)cccnc1 > (7504) 3-(4-methoxyphenyl)-N-(3-pyridyl)propanamide > (7504) 4 > (7504) 4 > (7504) 2 > (7504) -3.85309958457947 > (7504) 2.48633480072021 > (7504) 2 > (7504) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 1.8100 0.6400 0.0000 C 0 0 0 0 0 0 2.8100 0.6400 0.0000 S 0 0 0 0 0 0 3.1200 1.5900 0.0000 C 0 0 0 0 0 0 2.3100 2.1600 0.0000 N 0 0 0 0 0 0 1.5100 1.5900 0.0000 N 0 0 0 0 0 0 4.0700 1.9100 0.0000 C 0 0 0 0 0 0 4.3000 2.8900 0.0000 C 0 0 0 0 0 0 5.2300 3.2200 0.0000 C 0 0 0 0 0 0 1.2100 -0.1800 0.0000 N 0 0 0 0 0 0 0.2100 -0.1800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 -1.4400 -0.8700 0.0000 C 0 0 0 0 0 0 -2.0400 -1.6100 0.0000 C 0 0 0 0 0 0 -1.6600 -2.5600 0.0000 C 0 0 0 0 0 0 -0.6500 -2.6600 0.0000 C 0 0 0 0 0 0 -0.0200 -1.8600 0.0000 C 0 0 0 0 0 0 -3.0000 -1.4700 0.0000 N 0 0 0 0 0 0 -3.6200 -2.3100 0.0000 C 0 0 0 0 0 0 -4.6200 -2.1900 0.0000 C 0 0 0 0 0 0 -5.2300 -2.9700 0.0000 C 0 0 0 0 0 0 -3.2200 -3.2200 0.0000 O 0 0 0 0 0 0 -0.1700 0.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 22 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 1 0 18 19 1 0 18 21 2 0 19 20 1 0 M END > (7505) ST066433 > (7505) C15H18N4O2S > (7505) 318.399688720703 > (7505) > (7505) 94 > (7505) A > (7505) 10 > (7505) MyriaScreenII > (7505) http://myriascreen.com/ > (7505) c1(sc(CCC)nn1)NC(c1cc(ccc1)NC(CC)=O)=O > (7505) N-{3-[N-(5-propyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}propanamide > (7505) 6 > (7505) 4 > (7505) 4 > (7505) -3.96365356445313 > (7505) 2.33367419242859 > (7505) 2 > (7505) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.3100 -0.4600 0.0000 N 0 0 0 0 0 0 -1.3700 -1.4500 0.0000 C 0 0 0 0 0 0 -0.5800 -1.9400 0.0000 C 0 0 0 0 0 0 -0.6100 -2.9800 0.0000 C 0 0 0 0 0 0 -1.5100 -3.3900 0.0000 C 0 0 0 0 0 0 -2.3600 -2.8400 0.0000 C 0 0 0 0 0 0 -2.2700 -1.8400 0.0000 C 0 0 0 0 0 0 -1.5900 -4.4500 0.0000 O 0 0 0 0 0 0 -2.4400 -4.9400 0.0000 C 0 0 0 0 0 0 -0.5500 0.0200 0.0000 C 0 0 0 0 0 0 -0.7300 1.0400 0.0000 C 0 0 0 0 0 0 -1.6900 1.1500 0.0000 C 0 0 0 0 0 0 -2.1100 0.2200 0.0000 C 0 0 0 0 0 0 -3.0900 0.0100 0.0000 O 0 0 0 0 0 0 -0.0400 1.7800 0.0000 C 0 0 0 0 0 0 0.9500 1.7800 0.0000 N 0 0 0 0 0 0 1.6600 2.5200 0.0000 C 0 0 0 0 0 0 2.6400 2.3400 0.0000 S 0 0 0 0 0 0 3.0900 3.2400 0.0000 C 0 0 0 0 0 0 2.3900 3.9200 0.0000 C 0 0 0 0 0 0 1.5100 3.4800 0.0000 N 0 0 0 0 0 0 2.5500 4.9400 0.0000 C 0 0 0 0 0 0 -0.3000 2.7700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 13 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 2 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 M END > (7506) ST066445 > (7506) C16H17N3O3S > (7506) 331.395385742188 > (7506) > (7506) 94 > (7506) B > (7506) 10 > (7506) MyriaScreenII > (7506) http://myriascreen.com/ > (7506) N1(c2ccc(OC)cc2)CC(C(Nc2scc(n2)C)=O)CC1=O > (7506) [1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-N-(4-methyl(1,3-thiazol-2-yl))carbo xamide > (7506) 6 > (7506) 4 > (7506) 1 > (7506) -4.01846885681152 > (7506) 1.98314893245697 > (7506) 3 > (7506) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.2700 2.1000 0.0000 C 0 0 0 0 0 0 -3.0700 1.5100 0.0000 C 0 0 0 0 0 0 -2.7400 0.5700 0.0000 C 0 0 0 0 0 0 -1.7500 0.5800 0.0000 C 0 0 0 0 0 0 -1.4600 1.5300 0.0000 N 0 0 0 0 0 0 -0.5100 1.8500 0.0000 C 0 0 0 0 0 0 0.2400 1.1800 0.0000 C 0 0 0 0 0 0 1.2000 1.5000 0.0000 N 0 0 0 0 0 0 1.9400 0.8400 0.0000 C 0 0 0 0 0 0 2.8900 1.1500 0.0000 C 0 0 0 0 0 0 3.6400 0.4900 0.0000 C 0 0 0 0 0 0 3.4400 -0.5000 0.0000 C 0 0 0 0 0 0 2.4900 -0.8200 0.0000 C 0 0 0 0 0 0 1.7400 -0.1500 0.0000 C 0 0 0 0 0 0 4.1800 -1.1600 0.0000 O 0 0 0 0 0 0 4.0000 -2.1500 0.0000 C 0 0 0 0 0 0 4.7500 -2.8100 0.0000 C 0 0 0 0 0 0 0.0400 0.2000 0.0000 O 0 0 0 0 0 0 -3.3300 -0.2400 0.0000 C 0 0 0 0 0 0 -4.3200 -0.1500 0.0000 O 0 0 0 0 0 0 -4.7300 0.7500 0.0000 C 0 0 0 0 0 0 -2.9100 -1.1500 0.0000 O 0 0 0 0 0 0 -3.9900 1.9100 0.0000 C 0 0 0 0 0 0 -4.1100 2.9000 0.0000 C 0 0 0 0 0 0 -3.3000 3.5000 0.0000 C 0 0 0 0 0 0 -2.3800 3.1000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 26 2 0 2 3 1 0 2 23 2 0 3 4 2 0 3 19 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 18 2 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 1 0 16 17 1 0 19 20 1 0 19 22 2 0 20 21 1 0 23 24 1 0 24 25 2 0 25 26 1 0 M END > (7507) ST066478 > (7507) C20H20N2O4 > (7507) 352.389892578125 > (7507) > (7507) 94 > (7507) C > (7507) 10 > (7507) MyriaScreenII > (7507) http://myriascreen.com/ > (7507) c12c(c(C(OC)=O)cn1CC(Nc1ccc(OCC)cc1)=O)cccc2 > (7507) methyl 1-{[N-(4-ethoxyphenyl)carbamoyl]methyl}indole-3-carboxylate > (7507) 6 > (7507) 4 > (7507) 5 > (7507) -4.93306350708008 > (7507) 4.47852277755737 > (7507) 4 > (7507) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.2700 -0.1800 0.0000 C 0 0 0 0 0 0 -2.6700 -1.0900 0.0000 C 0 0 0 0 0 0 -1.9200 -1.7400 0.0000 C 0 0 0 0 0 0 -1.0600 -1.2500 0.0000 C 0 0 0 0 0 0 -1.2700 -0.2700 0.0000 N 0 0 0 0 0 0 -0.6100 0.4700 0.0000 C 0 0 0 0 0 0 0.3700 0.2700 0.0000 C 0 0 0 0 0 0 1.0500 1.0200 0.0000 N 0 0 0 0 0 0 2.0300 0.8200 0.0000 C 0 0 0 0 0 0 2.6900 1.5700 0.0000 C 0 0 0 0 0 0 3.6600 1.3800 0.0000 C 0 0 0 0 0 0 4.3200 2.1200 0.0000 C 0 0 0 0 0 0 4.0000 3.0600 0.0000 C 0 0 0 0 0 0 3.0200 3.2600 0.0000 C 0 0 0 0 0 0 2.3600 2.5200 0.0000 C 0 0 0 0 0 0 0.6900 -0.6800 0.0000 O 0 0 0 0 0 0 -2.0300 -2.7400 0.0000 C 0 0 0 0 0 0 -2.9300 -3.1500 0.0000 O 0 0 0 0 0 0 -3.7400 -2.5700 0.0000 C 0 0 0 0 0 0 -1.2100 -3.3300 0.0000 O 0 0 0 0 0 0 -3.6700 -1.2000 0.0000 C 0 0 0 0 0 0 -4.2700 -0.4000 0.0000 C 0 0 0 0 0 0 -3.8600 0.5300 0.0000 C 0 0 0 0 0 0 -2.8600 0.6200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 24 2 0 2 3 1 0 2 21 2 0 3 4 2 0 3 17 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 1 0 17 20 2 0 18 19 1 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (7508) ST066479 > (7508) C19H18N2O3 > (7508) 322.363586425781 > (7508) > (7508) 94 > (7508) D > (7508) 10 > (7508) MyriaScreenII > (7508) http://myriascreen.com/ > (7508) c12c(c(C(OC)=O)cn1CC(NCc1ccccc1)=O)cccc2 > (7508) methyl 1-{[N-benzylcarbamoyl]methyl}indole-3-carboxylate > (7508) 5 > (7508) 4 > (7508) 5 > (7508) -4.78501319885254 > (7508) 4.26047658920288 > (7508) 3 > (7508) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.9000 -0.8900 0.0000 C 0 0 0 0 0 0 -1.7700 -1.3800 0.0000 C 0 0 0 0 0 0 -2.5000 -0.7100 0.0000 C 0 0 0 0 0 0 -2.1000 0.1900 0.0000 C 0 0 0 0 0 0 -1.1100 0.0900 0.0000 N 0 0 0 0 0 0 -0.4500 0.8400 0.0000 C 0 0 0 0 0 0 -0.7700 1.7900 0.0000 C 0 0 0 0 0 0 -0.1200 2.5500 0.0000 N 0 0 0 0 0 0 -0.4400 3.5000 0.0000 C 0 0 0 0 0 0 0.2100 4.2500 0.0000 C 0 0 0 0 0 0 -0.1100 5.2000 0.0000 C 0 0 0 0 0 0 -1.1000 5.3900 0.0000 C 0 0 0 0 0 0 -1.7500 4.6400 0.0000 C 0 0 0 0 0 0 -1.4300 3.6900 0.0000 C 0 0 0 0 0 0 1.2000 4.0500 0.0000 F 0 0 0 0 0 0 -1.7600 1.9800 0.0000 O 0 0 0 0 0 0 -3.4700 -0.9200 0.0000 C 0 0 0 0 0 0 -3.7900 -1.8700 0.0000 O 0 0 0 0 0 0 -3.1100 -2.6100 0.0000 C 0 0 0 0 0 0 -4.1500 -0.1800 0.0000 O 0 0 0 0 0 0 -1.7600 -2.3800 0.0000 C 0 0 0 0 0 0 -0.9000 -2.8800 0.0000 C 0 0 0 0 0 0 -0.0300 -2.3800 0.0000 C 0 0 0 0 0 0 -0.0400 -1.3800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 24 2 0 2 3 1 0 2 21 2 0 3 4 2 0 3 17 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 17 18 1 0 17 20 2 0 18 19 1 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (7509) ST066480 > (7509) C18H15FN2O3 > (7509) 326.327178955078 > (7509) > (7509) 94 > (7509) E > (7509) 10 > (7509) MyriaScreenII > (7509) http://myriascreen.com/ > (7509) c12c(c(C(OC)=O)cn1CC(Nc1c(cccc1)F)=O)cccc2 > (7509) methyl 1-{[N-(2-fluorophenyl)carbamoyl]methyl}indole-3-carboxylate > (7509) 5 > (7509) 4 > (7509) 4 > (7509) -4.60329532623291 > (7509) 4.01357984542847 > (7509) 3 > (7509) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.4800 -0.2400 0.0000 C 0 0 0 0 0 0 -1.4800 -0.2400 0.0000 C 0 0 0 0 0 0 -1.1700 0.7100 0.0000 N 0 0 0 0 0 0 -1.9800 1.2900 0.0000 C 0 0 0 0 0 0 -2.7800 0.7100 0.0000 C 0 0 0 0 0 0 -3.7300 1.0100 0.0000 C 0 0 0 0 0 0 -3.9600 1.9700 0.0000 O 0 0 0 0 0 0 -3.2400 2.6400 0.0000 C 0 0 0 0 0 0 -4.4700 0.3200 0.0000 O 0 0 0 0 0 0 -0.2200 1.0200 0.0000 C 0 0 0 0 0 0 0.5200 0.3600 0.0000 C 0 0 0 0 0 0 1.4800 0.6800 0.0000 N 0 0 0 0 0 0 2.2300 0.0100 0.0000 C 0 0 0 0 0 0 2.0300 -0.9800 0.0000 C 0 0 0 0 0 0 2.7800 -1.6400 0.0000 C 0 0 0 0 0 0 3.7300 -1.3200 0.0000 C 0 0 0 0 0 0 3.9300 -0.3300 0.0000 C 0 0 0 0 0 0 3.1800 0.3300 0.0000 C 0 0 0 0 0 0 4.4700 -1.9900 0.0000 F 0 0 0 0 0 0 0.3200 -0.6200 0.0000 O 0 0 0 0 0 0 -0.9800 -1.1000 0.0000 C 0 0 0 0 0 0 -1.4700 -1.9800 0.0000 C 0 0 0 0 0 0 -2.4800 -1.9800 0.0000 C 0 0 0 0 0 0 -2.9800 -1.1100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 24 2 0 2 3 1 0 2 21 2 0 3 4 1 0 3 10 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 9 2 0 7 8 1 0 10 11 1 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (7510) ST066481 > (7510) C18H15FN2O3 > (7510) 326.327178955078 > (7510) > (7510) 94 > (7510) F > (7510) 10 > (7510) MyriaScreenII > (7510) http://myriascreen.com/ > (7510) c12c(n(CC(Nc3ccc(F)cc3)=O)cc1C(OC)=O)cccc2 > (7510) methyl 1-{[N-(4-fluorophenyl)carbamoyl]methyl}indole-3-carboxylate > (7510) 5 > (7510) 4 > (7510) 4 > (7510) -4.64425611495972 > (7510) 4.1359543800354 > (7510) 3 > (7510) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.7400 0.0000 C 0 0 0 0 0 0 0.0100 1.7400 0.0000 O 0 0 0 0 0 0 -0.8600 0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 0.7400 0.0000 C 0 0 0 0 0 0 -2.5900 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.7500 0.0000 N 0 0 0 0 0 0 -3.4600 1.7500 0.0000 C 0 0 0 0 0 0 -4.3200 2.2500 0.0000 C 0 0 0 0 0 0 -5.2000 1.7600 0.0000 O 0 0 0 0 0 0 -5.2000 0.7500 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 C 0 0 0 0 0 0 1.7400 0.7400 0.0000 N 0 0 0 0 0 0 2.6100 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.7600 0.0000 C 0 0 0 0 0 0 4.3300 0.2500 0.0000 C 0 0 0 0 0 0 3.4700 0.7400 0.0000 C 0 0 0 0 0 0 5.2000 0.7400 0.0000 C 0 0 0 0 0 0 3.4500 -2.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 22 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > (7511) ST066510 > (7511) C16H23N3O3 > (7511) 305.377044677734 > (7511) > (7511) 94 > (7511) G > (7511) 10 > (7511) MyriaScreenII > (7511) http://myriascreen.com/ > (7511) C(C(=O)NCCN1CCOCC1)(Nc1cc(C)cc(c1)C)=O > (7511) N-(3,5-dimethylphenyl)-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamide > (7511) 6 > (7511) 4 > (7511) 3 > (7511) -3.62327766418457 > (7511) 1.24151086807251 > (7511) 3 > (7511) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 1.7400 0.2500 0.0000 N 0 0 0 0 0 0 2.6100 -0.2500 0.0000 C 0 0 0 0 0 0 3.4700 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -1.2600 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 5.2000 0.2500 0.0000 C 0 0 0 0 0 0 3.4700 1.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.0100 1.2400 0.0000 O 0 0 0 0 0 0 -0.8600 -0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 N 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -4.3200 1.7500 0.0000 C 0 0 0 0 0 0 -5.2000 1.2600 0.0000 O 0 0 0 0 0 0 -5.2000 0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 22 2 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 10 1 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (7512) ST066511 > (7512) C16H23N3O3 > (7512) 305.377044677734 > (7512) > (7512) 94 > (7512) H > (7512) 10 > (7512) MyriaScreenII > (7512) http://myriascreen.com/ > (7512) C(Nc1c(c(C)ccc1)C)(C(=O)NCCN1CCOCC1)=O > (7512) N-(2,3-dimethylphenyl)-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamide > (7512) 6 > (7512) 4 > (7512) 3 > (7512) -3.63609337806702 > (7512) 1.28562486171722 > (7512) 3 > (7512) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.0100 1.2500 0.0000 O 0 0 0 0 0 0 -0.8600 -0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2400 0.0000 C 0 0 0 0 0 0 -3.4600 0.2600 0.0000 N 0 0 0 0 0 0 -4.3300 -0.2400 0.0000 C 0 0 0 0 0 0 -5.2000 0.2600 0.0000 C 0 0 0 0 0 0 -5.2000 1.2600 0.0000 O 0 0 0 0 0 0 -4.3200 1.7600 0.0000 C 0 0 0 0 0 0 -3.4600 1.2600 0.0000 C 0 0 0 0 0 0 1.7400 0.2500 0.0000 N 0 0 0 0 0 0 2.6100 -0.2500 0.0000 C 0 0 0 0 0 0 3.4700 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -1.2600 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 5.2000 -1.7600 0.0000 C 0 0 0 0 0 0 5.2000 0.2500 0.0000 Cl 0 0 0 0 0 0 0.8700 -1.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 22 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 16 21 1 0 17 18 2 0 17 20 1 0 18 19 1 0 M END > (7513) ST066512 > (7513) C15H20ClN3O3 > (7513) 325.794921875 > (7513) > (7513) 94 > (7513) A > (7513) 11 > (7513) MyriaScreenII > (7513) http://myriascreen.com/ > (7513) C(C(=O)NCCN1CCOCC1)(Nc1cc(Cl)c(cc1)C)=O > (7513) N-(3-chloro-4-methylphenyl)-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamide > (7513) 6 > (7513) 4 > (7513) 3 > (7513) -3.62464833259583 > (7513) 1.24875462055206 > (7513) 3 > (7513) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 2.1700 0.2400 0.0000 N 0 0 0 0 0 0 1.3100 -0.2600 0.0000 C 0 0 0 0 0 0 0.4300 0.2400 0.0000 C 0 0 0 0 0 0 0.4400 1.2400 0.0000 O 0 0 0 0 0 0 -0.4300 -0.2600 0.0000 N 0 0 0 0 0 0 -1.2900 0.2400 0.0000 C 0 0 0 0 0 0 -2.1600 -0.2400 0.0000 C 0 0 0 0 0 0 -3.0300 0.2600 0.0000 N 0 0 0 0 0 0 -3.9000 -0.2400 0.0000 C 0 0 0 0 0 0 -4.7600 0.2600 0.0000 C 0 0 0 0 0 0 -4.7600 1.2600 0.0000 O 0 0 0 0 0 0 -3.8900 1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 1.3100 -1.2500 0.0000 O 0 0 0 0 0 0 3.0400 -0.2600 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 3.8900 -1.7500 0.0000 C 0 0 0 0 0 0 4.7600 -1.2600 0.0000 C 0 0 0 0 0 0 4.7600 -0.2600 0.0000 C 0 0 0 0 0 0 3.9000 0.2400 0.0000 C 0 0 0 0 0 0 3.9000 1.2400 0.0000 C 0 0 0 0 0 0 2.1600 -1.7400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 22 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (7514) ST066514 > (7514) C16H23N3O3 > (7514) 305.377044677734 > (7514) > (7514) 94 > (7514) B > (7514) 11 > (7514) MyriaScreenII > (7514) http://myriascreen.com/ > (7514) N(C(C(=O)NCCN1CCOCC1)=O)c1c(cccc1C)C > (7514) N-(2,6-dimethylphenyl)-N'-(2-morpholin-4-ylethyl)ethane-1,2-diamide > (7514) 6 > (7514) 4 > (7514) 3 > (7514) -3.62829995155334 > (7514) 1.25875687599182 > (7514) 3 > (7514) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.0400 -0.8500 0.0000 N 0 0 0 0 0 0 -0.5300 -0.0100 0.0000 C 0 0 0 0 0 0 0.4600 -0.0200 0.0000 C 0 0 0 0 0 0 0.9600 0.8300 0.0000 N 0 0 0 0 0 0 1.9500 0.8200 0.0000 C 0 0 0 0 0 0 2.4600 1.6700 0.0000 C 0 0 0 0 0 0 3.2400 1.2200 0.0000 O 0 0 0 0 0 0 4.0200 1.6700 0.0000 C 0 0 0 0 0 0 4.0200 2.5700 0.0000 C 0 0 0 0 0 0 2.4600 2.5700 0.0000 C 0 0 0 0 0 0 0.9400 -0.8800 0.0000 O 0 0 0 0 0 0 -1.0200 0.8600 0.0000 O 0 0 0 0 0 0 -2.0300 -0.8500 0.0000 C 0 0 0 0 0 0 -2.5200 0.0100 0.0000 C 0 0 0 0 0 0 -3.5100 0.0200 0.0000 C 0 0 0 0 0 0 -4.0200 -0.8300 0.0000 C 0 0 0 0 0 0 -3.5200 -1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 -2.0400 -2.5700 0.0000 C 0 0 0 0 0 0 -2.0200 0.8600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 1 0 2 12 2 0 3 4 1 0 3 11 2 0 4 5 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 20 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (7515) ST066517 > (7515) C15H20N2O3 > (7515) 276.335479736328 > (7515) > (7515) 94 > (7515) C > (7515) 11 > (7515) MyriaScreenII > (7515) http://myriascreen.com/ > (7515) N(C(C(NCC1OCCC1)=O)=O)c1c(cccc1C)C > (7515) N-(2,6-dimethylphenyl)-N'-(oxolan-2-ylmethyl)ethane-1,2-diamide > (7515) 5 > (7515) 4 > (7515) 3 > (7515) -3.76786947250366 > (7515) 2.27690577507019 > (7515) 3 > (7515) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -0.4300 1.2900 0.0000 C 0 0 0 0 0 0 -0.4300 2.2600 0.0000 C 0 0 0 0 0 0 -1.2700 2.7500 0.0000 C 0 0 0 0 0 0 -2.1200 2.2600 0.0000 C 0 0 0 0 0 0 -2.1200 1.2900 0.0000 C 0 0 0 0 0 0 -2.9600 0.8000 0.0000 C 0 0 0 0 0 0 -2.9600 -0.1700 0.0000 C 0 0 0 0 0 0 -3.8100 -0.6600 0.0000 C 0 0 0 0 0 0 -4.6500 -0.1700 0.0000 N 0 0 0 0 0 0 -4.6500 0.8000 0.0000 C 0 0 0 0 0 0 -3.8100 1.2900 0.0000 C 0 0 0 0 0 0 -1.2700 0.8000 0.0000 N 0 0 0 0 0 0 1.2700 2.2600 0.0000 C 0 0 0 0 0 0 1.2700 1.2900 0.0000 C 0 0 0 0 0 0 2.1100 0.8000 0.0000 C 0 0 0 0 0 0 2.1100 -0.1800 0.0000 N 0 0 0 0 0 0 2.9600 -0.6700 0.0000 C 0 0 0 0 0 0 3.8000 -0.1800 0.0000 C 0 0 0 0 0 0 4.6500 -0.6700 0.0000 C 0 0 0 0 0 0 4.6500 -1.6400 0.0000 C 0 0 0 0 0 0 3.8000 -2.1300 0.0000 C 0 0 0 0 0 0 2.9600 -1.6400 0.0000 C 0 0 0 0 0 0 2.1100 -2.1300 0.0000 C 0 0 0 0 0 0 3.8000 -3.1100 0.0000 Cl 0 0 0 0 0 0 2.9600 1.2900 0.0000 O 0 0 0 0 0 0 0.4200 0.8000 0.0000 S 0 0 0 0 0 0 1.7500 3.1100 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 26 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 12 2 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 13 14 2 0 13 27 1 0 14 15 1 0 14 26 1 0 15 16 1 0 15 25 2 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 1 0 M END > (7516) ST066659 > (7516) C20H15ClN4OS > (7516) 394.884155273438 > (7516) > (7516) 94 > (7516) D > (7516) 11 > (7516) MyriaScreenII > (7516) http://myriascreen.com/ > (7516) c12nc(ccc1c(c(s2)C(=O)Nc1cccc(c1C)Cl)N)c1ccncc1 > (7516) (3-amino-6-(4-pyridyl)thiopheno[2,3-b]pyridin-2-yl)-N-(3-chloro-2-methylphenyl )carboxamide > (7516) 5 > (7516) 4 > (7516) 1 > (7516) -4.83607292175293 > (7516) 3.95783877372742 > (7516) 1 > (7516) 3 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -0.8500 0.8000 0.0000 C 0 0 0 0 0 0 -0.8500 1.7700 0.0000 C 0 0 0 0 0 0 -1.6900 2.2600 0.0000 C 0 0 0 0 0 0 -2.5400 1.7700 0.0000 C 0 0 0 0 0 0 -2.5400 0.8000 0.0000 C 0 0 0 0 0 0 -3.3800 0.3100 0.0000 C 0 0 0 0 0 0 -3.3800 -0.6600 0.0000 C 0 0 0 0 0 0 -4.2300 -1.1500 0.0000 C 0 0 0 0 0 0 -5.0700 -0.6600 0.0000 N 0 0 0 0 0 0 -5.0700 0.3100 0.0000 C 0 0 0 0 0 0 -4.2300 0.8000 0.0000 C 0 0 0 0 0 0 -1.6900 0.3100 0.0000 N 0 0 0 0 0 0 0.8400 1.7700 0.0000 C 0 0 0 0 0 0 0.8400 0.8000 0.0000 C 0 0 0 0 0 0 1.6900 0.3100 0.0000 C 0 0 0 0 0 0 1.6900 -0.6700 0.0000 N 0 0 0 0 0 0 2.5400 -1.1500 0.0000 C 0 0 0 0 0 0 3.3800 -0.6700 0.0000 C 0 0 0 0 0 0 4.2300 -1.1500 0.0000 C 0 0 0 0 0 0 4.2300 -2.1300 0.0000 C 0 0 0 0 0 0 3.3800 -2.6200 0.0000 C 0 0 0 0 0 0 2.5400 -2.1300 0.0000 C 0 0 0 0 0 0 1.6900 -2.6200 0.0000 F 0 0 0 0 0 0 5.0700 -2.6200 0.0000 C 0 0 0 0 0 0 2.5400 0.8000 0.0000 O 0 0 0 0 0 0 0.0000 0.3100 0.0000 S 0 0 0 0 0 0 1.3300 2.6200 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 26 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 12 2 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 13 14 2 0 13 27 1 0 14 15 1 0 14 26 1 0 15 16 1 0 15 25 2 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 24 1 0 21 22 1 0 22 23 1 0 M END > (7517) ST066660 > (7517) C20H15FN4OS > (7517) 378.429870605469 > (7517) > (7517) 94 > (7517) E > (7517) 11 > (7517) MyriaScreenII > (7517) http://myriascreen.com/ > (7517) c12nc(ccc1c(c(s2)C(=O)Nc1ccc(cc1F)C)N)c1ccncc1 > (7517) (3-amino-6-(4-pyridyl)thiopheno[2,3-b]pyridin-2-yl)-N-(2-fluoro-4-methylphenyl )carboxamide > (7517) 5 > (7517) 4 > (7517) 1 > (7517) -4.60713148117065 > (7517) 3.45145297050476 > (7517) 1 > (7517) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 0.3200 0.2300 0.0000 C 0 0 0 0 0 0 -0.3100 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.8500 0.0000 C 0 0 0 0 0 0 -1.6600 -0.0800 0.0000 C 0 0 0 0 0 0 -1.0300 -0.8600 0.0000 C 0 0 0 0 0 0 -0.0400 -0.7100 0.0000 C 0 0 0 0 0 0 0.5900 -1.4800 0.0000 C 0 0 0 0 0 0 0.2400 -2.4200 0.0000 N 0 0 0 0 0 0 -2.6500 -0.0300 0.0000 O 0 0 0 0 0 0 -2.9100 0.9400 0.0000 C 0 0 0 0 0 0 -2.0700 1.4800 0.0000 O 0 0 0 0 0 0 1.3100 0.3800 0.0000 N 0 0 0 0 0 0 2.0100 -0.3300 0.0000 C 0 0 0 0 0 0 2.9100 0.1200 0.0000 C 0 0 0 0 0 0 2.7600 1.1100 0.0000 C 0 0 0 0 0 0 1.7700 1.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 12 1 0 2 3 2 0 3 4 1 0 3 11 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 12 13 1 0 12 16 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (7518) ST066803 > (7518) C12H12N2O2 > (7518) 216.239562988281 > (7518) HCl > (7518) 94 > (7518) F > (7518) 11 > (7518) MyriaScreenII > (7518) http://myriascreen.com/ > (7518) c1(cc2c(OCO2)cc1CN)n1cccc1 > (7518) (6-pyrrolyl-2H-benzo[d]1,3-dioxolan-5-yl)methylamine > (7518) 4 > (7518) 4 > (7518) 1 > (7518) -3.34356021881104 > (7518) 1.65330171585083 > (7518) 2 > (7518) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.4200 -0.4200 0.0000 C 0 0 0 0 0 0 1.8900 -1.2700 0.0000 N 0 0 0 0 0 0 2.3500 -0.3800 0.0000 C 0 0 0 0 0 0 1.9200 0.3800 0.0000 C 0 0 0 0 0 0 0.9500 0.3800 0.0000 S 0 0 0 0 0 0 2.3800 1.2400 0.0000 C 0 0 0 0 0 0 3.4200 1.2500 0.0000 C 0 0 0 0 0 0 3.8200 0.4000 0.0000 C 0 0 0 0 0 0 3.3800 -0.3800 0.0000 C 0 0 0 0 0 0 -0.4600 -0.4200 0.0000 N 0 0 0 0 0 0 -0.9000 0.4100 0.0000 C 0 0 0 0 0 0 -1.8600 0.4100 0.0000 C 0 0 0 0 0 0 -2.3700 -0.4200 0.0000 C 0 0 0 0 0 0 -1.8700 -1.2600 0.0000 O 0 0 0 0 0 0 -3.3400 -0.4200 0.0000 C 0 0 0 0 0 0 -3.8200 0.4100 0.0000 C 0 0 0 0 0 0 -3.3400 1.2700 0.0000 C 0 0 0 0 0 0 -2.3600 1.2700 0.0000 C 0 0 0 0 0 0 -0.4600 1.2700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 11 19 2 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (7519) ST066841 > (7519) C14H10N2O2S > (7519) 270.311676025391 > (7519) > (7519) 94 > (7519) G > (7519) 11 > (7519) MyriaScreenII > (7519) http://myriascreen.com/ > (7519) c1(nc2ccccc2s1)NC(c1c(O)cccc1)=O > (7519) N-benzothiazol-2-yl(2-hydroxyphenyl)carboxamide > (7519) 4 > (7519) 4 > (7519) 2 > (7519) -4.00909566879272 > (7519) 3.15027284622192 > (7519) 2 > (7519) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.7100 0.5100 0.0000 C 0 0 0 0 0 0 -3.6900 0.7200 0.0000 N 0 0 0 0 0 0 -3.8000 1.7000 0.0000 C 0 0 0 0 0 0 -2.8800 2.1000 0.0000 N 0 0 0 0 0 0 -2.2000 1.3700 0.0000 N 0 0 0 0 0 0 -2.2200 -0.3800 0.0000 C 0 0 0 0 0 0 -1.2200 -0.3800 0.0000 N 0 0 0 0 0 0 -0.7300 -1.2400 0.0000 C 0 0 0 0 0 0 0.2700 -1.2400 0.0000 C 0 0 0 0 0 0 0.7900 -2.1000 0.0000 C 0 0 0 0 0 0 1.7900 -2.1000 0.0000 C 0 0 0 0 0 0 2.2800 -1.2400 0.0000 C 0 0 0 0 0 0 1.7700 -0.3800 0.0000 C 0 0 0 0 0 0 0.7600 -0.3800 0.0000 C 0 0 0 0 0 0 3.2800 -1.2400 0.0000 O 0 0 0 0 0 0 3.8000 -2.1000 0.0000 C 0 0 0 0 0 0 -2.7300 -1.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 6 1 0 2 3 2 0 3 4 1 0 4 5 1 0 6 7 1 0 6 17 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 1 0 M END > (7520) ST066932 > (7520) C11H12N4O2 > (7520) 232.242034912109 > (7520) > (7520) 94 > (7520) H > (7520) 11 > (7520) MyriaScreenII > (7520) http://myriascreen.com/ > (7520) c1(nc[nH]n1)C(NCc1ccc(OC)cc1)=O > (7520) 1H-1,2,4-triazol-3-yl-N-[(4-methoxyphenyl)methyl]carboxamide > (7520) 6 > (7520) 4 > (7520) 2 > (7520) -2.94139695167542 > (7520) 0.496691823005676 > (7520) 2 > (7520) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -4.0500 0.8700 0.0000 C 0 0 0 0 0 0 -4.0500 -0.1300 0.0000 C 0 0 0 0 0 0 -3.1800 -0.6300 0.0000 C 0 0 0 0 0 0 -2.3200 -0.1300 0.0000 C 0 0 0 0 0 0 -2.3200 0.8700 0.0000 C 0 0 0 0 0 0 -3.1800 1.3700 0.0000 C 0 0 0 0 0 0 -1.5300 1.4900 0.0000 N 0 0 0 0 0 0 -0.5600 1.2600 0.0000 C 0 0 0 0 0 0 -0.1300 0.3600 0.0000 C 0 0 0 0 0 0 -0.5700 -0.5400 0.0000 C 0 0 0 0 0 0 -1.5400 -0.7600 0.0000 N 0 0 0 0 0 0 -0.0100 -1.3700 0.0000 C 0 0 0 0 0 0 0.9900 -1.3000 0.0000 C 0 0 0 0 0 0 1.4300 -0.4000 0.0000 C 0 0 0 0 0 0 0.8700 0.4300 0.0000 C 0 0 0 0 0 0 1.0300 0.7500 0.0000 O 0 0 0 0 0 0 1.5500 -2.1300 0.0000 C 0 0 0 0 0 0 2.5500 -2.1300 0.0000 C 0 0 0 0 0 0 3.0500 -2.9900 0.0000 C 0 0 0 0 0 0 2.5500 -3.8600 0.0000 C 0 0 0 0 0 0 1.5500 -3.8600 0.0000 C 0 0 0 0 0 0 1.0500 -2.9900 0.0000 C 0 0 0 0 0 0 3.0500 -4.7300 0.0000 O 0 0 0 0 0 0 4.0500 -4.7300 0.0000 C 0 0 0 0 0 0 -0.0600 2.1300 0.0000 C 0 0 0 0 0 0 -0.5600 2.9900 0.0000 C 0 0 0 0 0 0 -0.0600 3.8600 0.0000 C 0 0 0 0 0 0 0.9400 3.8600 0.0000 C 0 0 0 0 0 0 1.4400 2.9900 0.0000 C 0 0 0 0 0 0 0.9400 2.1300 0.0000 C 0 0 0 0 0 0 1.4400 4.7300 0.0000 C 0 0 0 0 0 0 0.9400 5.5900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 25 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 28 31 1 0 29 30 2 0 31 32 1 0 M END > (7521) R460869 > (7521) C28H28N2O2 > (7521) 424.542602539063 > (7521) > (7521) 95 > (7521) A > (7521) 2 > (7521) MyriaScreenII > (7521) http://myriascreen.com/ > (7521) c1ccc2c(c1)NC(C1=C(N2)CC(CC1=O)c1ccc(cc1)OC)c1ccc(cc1)CC > (7521) 11-(4-ethylphenyl)-3-(4-methoxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo [2,1-f]1,4-diazepin-1-one > (7521) 4 > (7521) 3 > (7521) 0 > (7521) -5.93423414230347 > (7521) 6.55669784545898 > (7521) 2 > (7521) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -4.0500 1.3000 0.0000 C 0 0 0 0 0 0 -4.0500 0.3000 0.0000 C 0 0 0 0 0 0 -3.1800 -0.2000 0.0000 C 0 0 0 0 0 0 -2.3200 0.3000 0.0000 C 0 0 0 0 0 0 -2.3200 1.3000 0.0000 C 0 0 0 0 0 0 -3.1800 1.8000 0.0000 C 0 0 0 0 0 0 -1.5300 1.9200 0.0000 N 0 0 0 0 0 0 -0.5600 1.7000 0.0000 C 0 0 0 0 0 0 -0.1300 0.7900 0.0000 C 0 0 0 0 0 0 -0.5700 -0.1100 0.0000 C 0 0 0 0 0 0 -1.5400 -0.3200 0.0000 N 0 0 0 0 0 0 -0.0100 -0.9400 0.0000 C 0 0 0 0 0 0 0.9900 -0.8700 0.0000 C 0 0 0 0 0 0 1.4300 0.0300 0.0000 C 0 0 0 0 0 0 0.8700 0.8600 0.0000 C 0 0 0 0 0 0 1.0300 1.1900 0.0000 O 0 0 0 0 0 0 1.5500 -1.7000 0.0000 C 0 0 0 0 0 0 2.5500 -1.7000 0.0000 C 0 0 0 0 0 0 3.0500 -2.5600 0.0000 C 0 0 0 0 0 0 2.5500 -3.4300 0.0000 C 0 0 0 0 0 0 1.5500 -3.4300 0.0000 C 0 0 0 0 0 0 1.0500 -2.5600 0.0000 C 0 0 0 0 0 0 3.0500 -4.2900 0.0000 O 0 0 0 0 0 0 4.0500 -4.2900 0.0000 C 0 0 0 0 0 0 -0.0600 2.5600 0.0000 C 0 0 0 0 0 0 -0.5600 3.4300 0.0000 C 0 0 0 0 0 0 -0.0600 4.2900 0.0000 C 0 0 0 0 0 0 0.9400 4.2900 0.0000 C 0 0 0 0 0 0 1.4400 3.4300 0.0000 C 0 0 0 0 0 0 0.9400 2.5600 0.0000 C 0 0 0 0 0 0 -0.5600 5.1600 0.0000 O 0 0 0 0 0 0 -0.0600 6.0300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 25 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 27 31 1 0 28 29 1 0 29 30 2 0 31 32 1 0 M END > (7522) R460877 > (7522) C27H26N2O3 > (7522) 426.515106201172 > (7522) > (7522) 95 > (7522) B > (7522) 2 > (7522) MyriaScreenII > (7522) http://myriascreen.com/ > (7522) c1ccc2c(c1)NC(C1=C(N2)CC(CC1=O)c1ccc(cc1)OC)c1cc(ccc1)OC > (7522) 11-(3-methoxyphenyl)-3-(4-methoxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]ben zo[2,1-f]1,4-diazepin-1-one > (7522) 5 > (7522) 4 > (7522) 2 > (7522) -5.5585732460022 > (7522) 5.46556425094604 > (7522) 3 > (7522) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -4.0500 1.3000 0.0000 C 0 0 0 0 0 0 -4.0500 0.3000 0.0000 C 0 0 0 0 0 0 -3.1800 -0.2000 0.0000 C 0 0 0 0 0 0 -2.3200 0.3000 0.0000 C 0 0 0 0 0 0 -2.3200 1.3000 0.0000 C 0 0 0 0 0 0 -3.1800 1.8000 0.0000 C 0 0 0 0 0 0 -1.5300 1.9200 0.0000 N 0 0 0 0 0 0 -0.5600 1.7000 0.0000 C 0 0 0 0 0 0 -0.1300 0.7900 0.0000 C 0 0 0 0 0 0 -0.5700 -0.1100 0.0000 C 0 0 0 0 0 0 -1.5400 -0.3200 0.0000 N 0 0 0 0 0 0 -0.0100 -0.9400 0.0000 C 0 0 0 0 0 0 0.9900 -0.8700 0.0000 C 0 0 0 0 0 0 1.4300 0.0300 0.0000 C 0 0 0 0 0 0 0.8700 0.8600 0.0000 C 0 0 0 0 0 0 1.0300 1.1900 0.0000 O 0 0 0 0 0 0 1.5500 -1.7000 0.0000 C 0 0 0 0 0 0 2.5500 -1.7000 0.0000 C 0 0 0 0 0 0 3.0500 -2.5600 0.0000 C 0 0 0 0 0 0 2.5500 -3.4300 0.0000 C 0 0 0 0 0 0 1.5500 -3.4300 0.0000 C 0 0 0 0 0 0 1.0500 -2.5600 0.0000 C 0 0 0 0 0 0 3.0500 -4.2900 0.0000 O 0 0 0 0 0 0 4.0500 -4.2900 0.0000 C 0 0 0 0 0 0 -0.0600 2.5600 0.0000 C 0 0 0 0 0 0 -0.5600 3.4300 0.0000 C 0 0 0 0 0 0 -0.0600 4.2900 0.0000 C 0 0 0 0 0 0 0.9400 4.2900 0.0000 C 0 0 0 0 0 0 1.4400 3.4300 0.0000 C 0 0 0 0 0 0 0.9400 2.5600 0.0000 C 0 0 0 0 0 0 -0.5600 5.1600 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 25 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 27 31 1 0 28 29 1 0 29 30 2 0 M END > (7523) R460885 > (7523) C26H23FN2O2 > (7523) 414.479309082031 > (7523) > (7523) 95 > (7523) C > (7523) 2 > (7523) MyriaScreenII > (7523) http://myriascreen.com/ > (7523) c1ccc2c(c1)NC(C1=C(N2)CC(CC1=O)c1ccc(cc1)OC)c1cc(ccc1)F > (7523) 11-(3-fluorophenyl)-3-(4-methoxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]benz o[2,1-f]1,4-diazepin-1-one > (7523) 4 > (7523) 4 > (7523) 1 > (7523) -5.48497295379639 > (7523) 5.56281995773315 > (7523) 2 > (7523) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -4.0500 0.4400 0.0000 C 0 0 0 0 0 0 -4.0500 -0.5600 0.0000 C 0 0 0 0 0 0 -3.1800 -1.0600 0.0000 C 0 0 0 0 0 0 -2.3200 -0.5600 0.0000 C 0 0 0 0 0 0 -2.3200 0.4400 0.0000 C 0 0 0 0 0 0 -3.1800 0.9400 0.0000 C 0 0 0 0 0 0 -1.5300 1.0600 0.0000 N 0 0 0 0 0 0 -0.5600 0.8300 0.0000 C 0 0 0 0 0 0 -0.1300 -0.0700 0.0000 C 0 0 0 0 0 0 -0.5700 -0.9700 0.0000 C 0 0 0 0 0 0 -1.5400 -1.1900 0.0000 N 0 0 0 0 0 0 -0.0100 -1.8000 0.0000 C 0 0 0 0 0 0 0.9900 -1.7300 0.0000 C 0 0 0 0 0 0 1.4300 -0.8300 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 1.0300 0.3200 0.0000 O 0 0 0 0 0 0 1.5500 -2.5600 0.0000 C 0 0 0 0 0 0 2.5500 -2.5600 0.0000 C 0 0 0 0 0 0 3.0500 -3.4300 0.0000 C 0 0 0 0 0 0 2.5500 -4.2900 0.0000 C 0 0 0 0 0 0 1.5500 -4.2900 0.0000 C 0 0 0 0 0 0 1.0500 -3.4300 0.0000 C 0 0 0 0 0 0 3.0500 -5.1600 0.0000 O 0 0 0 0 0 0 4.0500 -5.1600 0.0000 C 0 0 0 0 0 0 -0.0600 1.7000 0.0000 C 0 0 0 0 0 0 -0.5600 2.5600 0.0000 C 0 0 0 0 0 0 -0.0600 3.4300 0.0000 C 0 0 0 0 0 0 0.9400 3.4300 0.0000 C 0 0 0 0 0 0 1.4400 2.5600 0.0000 C 0 0 0 0 0 0 0.9400 1.7000 0.0000 C 0 0 0 0 0 0 1.4400 4.2900 0.0000 N 0 0 0 0 0 0 0.9400 5.1600 0.0000 C 0 0 0 0 0 0 2.4400 4.2900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 25 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 28 31 1 0 29 30 2 0 31 32 1 0 31 33 1 0 M END > (7524) R460893 > (7524) C28H29N3O2 > (7524) 439.557281494141 > (7524) > (7524) 95 > (7524) D > (7524) 2 > (7524) MyriaScreenII > (7524) http://myriascreen.com/ > (7524) c1ccc2c(c1)NC(C1=C(N2)CC(CC1=O)c1ccc(cc1)OC)c1ccc(cc1)N(C)C > (7524) 11-[4-(dimethylamino)phenyl]-3-(4-methoxyphenyl)-2,3,4-trihydro-5H,10H,11H-ben zo[b]benzo[2,1-f]1,4-diazepin-1-one > (7524) 5 > (7524) 4 > (7524) 0 > (7524) -5.84835386276245 > (7524) 5.99689102172852 > (7524) 2 > (7524) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -4.0500 1.3000 0.0000 C 0 0 0 0 0 0 -4.0500 0.3000 0.0000 C 0 0 0 0 0 0 -3.1800 -0.2000 0.0000 C 0 0 0 0 0 0 -2.3200 0.3000 0.0000 C 0 0 0 0 0 0 -2.3200 1.3000 0.0000 C 0 0 0 0 0 0 -3.1800 1.8000 0.0000 C 0 0 0 0 0 0 -1.5300 1.9200 0.0000 N 0 0 0 0 0 0 -0.5600 1.7000 0.0000 C 0 0 0 0 0 0 -0.1300 0.7900 0.0000 C 0 0 0 0 0 0 -0.5700 -0.1100 0.0000 C 0 0 0 0 0 0 -1.5400 -0.3200 0.0000 N 0 0 0 0 0 0 -0.0100 -0.9400 0.0000 C 0 0 0 0 0 0 0.9900 -0.8700 0.0000 C 0 0 0 0 0 0 1.4300 0.0300 0.0000 C 0 0 0 0 0 0 0.8700 0.8600 0.0000 C 0 0 0 0 0 0 1.0300 1.1900 0.0000 O 0 0 0 0 0 0 1.5500 -1.7000 0.0000 C 0 0 0 0 0 0 2.5500 -1.7000 0.0000 C 0 0 0 0 0 0 3.0500 -2.5600 0.0000 C 0 0 0 0 0 0 2.5500 -3.4300 0.0000 C 0 0 0 0 0 0 1.5500 -3.4300 0.0000 C 0 0 0 0 0 0 1.0500 -2.5600 0.0000 C 0 0 0 0 0 0 3.0500 -4.2900 0.0000 O 0 0 0 0 0 0 4.0500 -4.2900 0.0000 C 0 0 0 0 0 0 -0.0600 2.5600 0.0000 C 0 0 0 0 0 0 -0.5600 3.4300 0.0000 C 0 0 0 0 0 0 -0.0600 4.2900 0.0000 C 0 0 0 0 0 0 0.9400 4.2900 0.0000 C 0 0 0 0 0 0 1.4400 3.4300 0.0000 C 0 0 0 0 0 0 0.9400 2.5600 0.0000 C 0 0 0 0 0 0 -0.5600 5.1600 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 25 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 27 31 1 0 28 29 1 0 29 30 2 0 M END > (7525) R460923 > (7525) C26H23BrN2O2 > (7525) 475.384887695313 > (7525) > (7525) 95 > (7525) E > (7525) 2 > (7525) MyriaScreenII > (7525) http://myriascreen.com/ > (7525) c1ccc2c(c1)NC(C1=C(N2)CC(CC1=O)c1ccc(cc1)OC)c1cc(ccc1)Br > (7525) 11-(3-bromophenyl)-3-(4-methoxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo [2,1-f]1,4-diazepin-1-one > (7525) 4 > (7525) 3 > (7525) 1 > (7525) -5.79460525512695 > (7525) 6.27497720718384 > (7525) 2 > (7525) 2 $$$$ 12131116032D http://www.chemnavigator.com 38 43 0 0 0 0 0 0 0 0999 V2000 -3.5400 0.8700 0.0000 C 0 0 0 0 0 0 -3.5400 -0.1300 0.0000 C 0 0 0 0 0 0 -2.6800 -0.6300 0.0000 C 0 0 0 0 0 0 -1.8200 -0.1300 0.0000 C 0 0 0 0 0 0 -1.8100 0.8700 0.0000 C 0 0 0 0 0 0 -2.6800 1.3700 0.0000 C 0 0 0 0 0 0 -1.0300 1.4900 0.0000 N 0 0 0 0 0 0 -0.0500 1.2600 0.0000 C 0 0 0 0 0 0 0.3800 0.3600 0.0000 C 0 0 0 0 0 0 -0.0600 -0.5400 0.0000 C 0 0 0 0 0 0 -1.0400 -0.7600 0.0000 N 0 0 0 0 0 0 0.5000 -1.3700 0.0000 C 0 0 0 0 0 0 1.4900 -1.3000 0.0000 C 0 0 0 0 0 0 1.9300 -0.4000 0.0000 C 0 0 0 0 0 0 1.3700 0.4300 0.0000 C 0 0 0 0 0 0 1.5300 0.7500 0.0000 O 0 0 0 0 0 0 2.0500 -2.1300 0.0000 C 0 0 0 0 0 0 1.6800 -3.0600 0.0000 C 0 0 0 0 0 0 2.2900 -3.8400 0.0000 C 0 0 0 0 0 0 3.2800 -3.7000 0.0000 C 0 0 0 0 0 0 3.6600 -2.7800 0.0000 C 0 0 0 0 0 0 3.0400 -1.9900 0.0000 C 0 0 0 0 0 0 3.9000 -4.4900 0.0000 O 0 0 0 0 0 0 3.5300 -5.4200 0.0000 C 0 0 0 0 0 0 0.4500 2.1300 0.0000 C 0 0 0 0 0 0 1.4500 2.1300 0.0000 C 0 0 0 0 0 0 1.9500 2.9900 0.0000 C 0 0 0 0 0 0 1.4500 3.8600 0.0000 C 0 0 0 0 0 0 0.4500 3.8600 0.0000 C 0 0 0 0 0 0 -0.0500 2.9900 0.0000 C 0 0 0 0 0 0 -1.0500 2.9900 0.0000 O 0 0 0 0 0 0 -1.5500 3.8600 0.0000 C 0 0 0 0 0 0 -2.5500 3.8600 0.0000 C 0 0 0 0 0 0 -3.0500 4.7300 0.0000 C 0 0 0 0 0 0 -4.0500 4.7300 0.0000 C 0 0 0 0 0 0 -4.5500 3.8600 0.0000 C 0 0 0 0 0 0 -4.0500 2.9900 0.0000 C 0 0 0 0 0 0 -3.0500 2.9900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 25 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 38 1 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 M END > (7526) R460931 > (7526) C33H30N2O3 > (7526) 502.612884521484 > (7526) > (7526) 95 > (7526) F > (7526) 2 > (7526) MyriaScreenII > (7526) http://myriascreen.com/ > (7526) c1ccc2c(c1)NC(C1=C(N2)CC(CC1=O)c1ccc(cc1)OC)c1ccccc1OCc1ccccc1 > (7526) 3-(4-methoxyphenyl)-11-[2-(phenylmethoxy)phenyl]-2,3,4-trihydro-5H,10H,11H-ben zo[b]benzo[2,1-f]1,4-diazepin-1-one > (7526) 5 > (7526) 2 > (7526) 3 > (7526) -6.51444339752197 > (7526) 7.23385286331177 > (7526) 3 > (7526) 2 $$$$ 12131116032D http://www.chemnavigator.com 38 43 0 0 0 0 0 0 0 0999 V2000 -5.0000 1.3000 0.0000 C 0 0 0 0 0 0 -5.0000 0.3000 0.0000 C 0 0 0 0 0 0 -4.1300 -0.2000 0.0000 C 0 0 0 0 0 0 -3.2700 0.3000 0.0000 C 0 0 0 0 0 0 -3.2600 1.3000 0.0000 C 0 0 0 0 0 0 -4.1300 1.8000 0.0000 C 0 0 0 0 0 0 -2.4800 1.9200 0.0000 N 0 0 0 0 0 0 -1.5000 1.7000 0.0000 C 0 0 0 0 0 0 -1.0800 0.7900 0.0000 C 0 0 0 0 0 0 -1.5100 -0.1100 0.0000 C 0 0 0 0 0 0 -2.4900 -0.3200 0.0000 N 0 0 0 0 0 0 -0.9500 -0.9400 0.0000 C 0 0 0 0 0 0 0.0400 -0.8700 0.0000 C 0 0 0 0 0 0 0.4800 0.0300 0.0000 C 0 0 0 0 0 0 -0.0800 0.8600 0.0000 C 0 0 0 0 0 0 0.0800 1.1900 0.0000 O 0 0 0 0 0 0 0.6000 -1.7000 0.0000 C 0 0 0 0 0 0 1.6000 -1.7000 0.0000 C 0 0 0 0 0 0 2.1000 -2.5600 0.0000 C 0 0 0 0 0 0 1.6000 -3.4300 0.0000 C 0 0 0 0 0 0 0.6000 -3.4300 0.0000 C 0 0 0 0 0 0 0.1000 -2.5600 0.0000 C 0 0 0 0 0 0 2.1000 -4.2900 0.0000 O 0 0 0 0 0 0 3.1000 -4.2900 0.0000 C 0 0 0 0 0 0 -1.0000 2.5600 0.0000 C 0 0 0 0 0 0 -1.5000 3.4300 0.0000 C 0 0 0 0 0 0 -1.0000 4.2900 0.0000 C 0 0 0 0 0 0 0.0000 4.2900 0.0000 C 0 0 0 0 0 0 0.5000 3.4300 0.0000 C 0 0 0 0 0 0 0.0000 2.5600 0.0000 C 0 0 0 0 0 0 -1.5000 5.1600 0.0000 O 0 0 0 0 0 0 -2.5000 5.1600 0.0000 C 0 0 0 0 0 0 -3.0000 6.0300 0.0000 C 0 0 0 0 0 0 -4.0100 6.0300 0.0000 C 0 0 0 0 0 0 -4.5100 6.8900 0.0000 C 0 0 0 0 0 0 -4.0100 7.7600 0.0000 C 0 0 0 0 0 0 -3.0000 7.7600 0.0000 C 0 0 0 0 0 0 -2.5000 6.8900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 25 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 27 31 1 0 28 29 1 0 29 30 2 0 31 32 1 0 32 33 1 0 33 34 2 0 33 38 1 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 M END > (7527) R460974 > (7527) C33H30N2O3 > (7527) 502.612884521484 > (7527) > (7527) 95 > (7527) G > (7527) 2 > (7527) MyriaScreenII > (7527) http://myriascreen.com/ > (7527) c1ccc2c(c1)NC(C1=C(N2)CC(CC1=O)c1ccc(cc1)OC)c1cc(ccc1)OCc1ccccc1 > (7527) 3-(4-methoxyphenyl)-11-[3-(phenylmethoxy)phenyl]-2,3,4-trihydro-5H,10H,11H-ben zo[b]benzo[2,1-f]1,4-diazepin-1-one > (7527) 5 > (7527) 2 > (7527) 3 > (7527) -6.63712978363037 > (7527) 7.65678644180298 > (7527) 3 > (7527) 2 $$$$ 12131116032D http://www.chemnavigator.com 36 40 0 0 0 0 0 0 0 0999 V2000 -4.0500 0.8700 0.0000 C 0 0 0 0 0 0 -4.0500 -0.1300 0.0000 C 0 0 0 0 0 0 -3.1800 -0.6300 0.0000 C 0 0 0 0 0 0 -2.3200 -0.1300 0.0000 C 0 0 0 0 0 0 -2.3200 0.8700 0.0000 C 0 0 0 0 0 0 -3.1800 1.3700 0.0000 C 0 0 0 0 0 0 -1.5300 1.4900 0.0000 N 0 0 0 0 0 0 -0.5600 1.2600 0.0000 C 0 0 0 0 0 0 -0.1300 0.3600 0.0000 C 0 0 0 0 0 0 -0.5700 -0.5400 0.0000 C 0 0 0 0 0 0 -1.5400 -0.7600 0.0000 N 0 0 0 0 0 0 -0.0100 -1.3700 0.0000 C 0 0 0 0 0 0 0.9900 -1.3000 0.0000 C 0 0 0 0 0 0 1.4300 -0.4000 0.0000 C 0 0 0 0 0 0 0.8700 0.4300 0.0000 C 0 0 0 0 0 0 1.0300 0.7500 0.0000 O 0 0 0 0 0 0 1.5500 -2.1300 0.0000 C 0 0 0 0 0 0 1.1700 -3.0600 0.0000 C 0 0 0 0 0 0 1.7900 -3.8400 0.0000 C 0 0 0 0 0 0 2.7800 -3.7000 0.0000 C 0 0 0 0 0 0 3.1500 -2.7800 0.0000 C 0 0 0 0 0 0 2.5400 -1.9900 0.0000 C 0 0 0 0 0 0 3.4000 -4.4900 0.0000 O 0 0 0 0 0 0 3.0200 -5.4200 0.0000 C 0 0 0 0 0 0 -0.0600 2.1300 0.0000 C 0 0 0 0 0 0 0.9400 2.1300 0.0000 C 0 0 0 0 0 0 1.4400 2.9900 0.0000 C 0 0 0 0 0 0 0.9400 3.8600 0.0000 C 0 0 0 0 0 0 -0.0600 3.8600 0.0000 C 0 0 0 0 0 0 -0.5600 2.9900 0.0000 C 0 0 0 0 0 0 -1.5600 2.9900 0.0000 O 0 0 0 0 0 0 -2.0600 2.1300 0.0000 C 0 0 0 0 0 0 -0.5600 4.7300 0.0000 O 0 0 0 0 0 0 -1.5600 4.7300 0.0000 C 0 0 0 0 0 0 1.4400 4.7300 0.0000 O 0 0 0 0 0 0 2.4400 4.7300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 25 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 28 35 1 0 29 30 2 0 29 33 1 0 30 31 1 0 31 32 1 0 33 34 1 0 35 36 1 0 M END > (7528) R461032 > (7528) C29H30N2O5 > (7528) 486.567687988281 > (7528) > (7528) 95 > (7528) H > (7528) 2 > (7528) MyriaScreenII > (7528) http://myriascreen.com/ > (7528) c1ccc2c(c1)NC(C1=C(N2)CC(CC1=O)c1ccc(cc1)OC)c1ccc(c(c1OC)OC)OC > (7528) 3-(4-methoxyphenyl)-11-(2,3,4-trimethoxyphenyl)-2,3,4-trihydro-5H,10H,11H-benz o[b]benzo[2,1-f]1,4-diazepin-1-one > (7528) 7 > (7528) 4 > (7528) 4 > (7528) -5.70619440078735 > (7528) 5.2574315071106 > (7528) 5 > (7528) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -3.5500 0.8700 0.0000 C 0 0 0 0 0 0 -3.5500 -0.1300 0.0000 C 0 0 0 0 0 0 -2.6800 -0.6300 0.0000 C 0 0 0 0 0 0 -1.8200 -0.1300 0.0000 C 0 0 0 0 0 0 -1.8200 0.8700 0.0000 C 0 0 0 0 0 0 -2.6800 1.3700 0.0000 C 0 0 0 0 0 0 -1.0300 1.4900 0.0000 N 0 0 0 0 0 0 -0.0600 1.2600 0.0000 C 0 0 0 0 0 0 0.3700 0.3600 0.0000 C 0 0 0 0 0 0 -0.0700 -0.5400 0.0000 C 0 0 0 0 0 0 -1.0400 -0.7600 0.0000 N 0 0 0 0 0 0 0.4900 -1.3700 0.0000 C 0 0 0 0 0 0 1.4900 -1.3000 0.0000 C 0 0 0 0 0 0 1.9300 -0.4000 0.0000 C 0 0 0 0 0 0 1.3700 0.4300 0.0000 C 0 0 0 0 0 0 1.5300 0.7500 0.0000 O 0 0 0 0 0 0 2.0500 -2.1300 0.0000 C 0 0 0 0 0 0 3.0500 -2.1300 0.0000 C 0 0 0 0 0 0 3.5500 -2.9900 0.0000 C 0 0 0 0 0 0 3.0500 -3.8600 0.0000 C 0 0 0 0 0 0 2.0500 -3.8600 0.0000 C 0 0 0 0 0 0 1.5500 -2.9900 0.0000 C 0 0 0 0 0 0 0.4400 2.1300 0.0000 C 0 0 0 0 0 0 -0.0600 2.9900 0.0000 C 0 0 0 0 0 0 0.4400 3.8600 0.0000 C 0 0 0 0 0 0 1.4400 3.8600 0.0000 C 0 0 0 0 0 0 1.9400 2.9900 0.0000 C 0 0 0 0 0 0 1.4400 2.1300 0.0000 C 0 0 0 0 0 0 1.9400 1.2600 0.0000 O 0 0 0 0 0 0 2.9400 1.2600 0.0000 C 0 0 0 0 0 0 3.4400 0.4000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 M END > (7529) R461067 > (7529) C27H26N2O2 > (7529) 410.515716552734 > (7529) > (7529) 95 > (7529) A > (7529) 3 > (7529) MyriaScreenII > (7529) http://myriascreen.com/ > (7529) c1ccc2c(c1)NC(C1=C(N2)CC(CC1=O)c1ccccc1)c1ccccc1OCC > (7529) 11-(2-ethoxyphenyl)-3-phenyl-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f]1,4 -diazepin-1-one > (7529) 4 > (7529) 3 > (7529) 3 > (7529) -5.72691917419434 > (7529) 6.13506746292114 > (7529) 2 > (7529) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -3.5500 0.8700 0.0000 C 0 0 0 0 0 0 -3.5500 -0.1300 0.0000 C 0 0 0 0 0 0 -2.6800 -0.6300 0.0000 C 0 0 0 0 0 0 -1.8200 -0.1300 0.0000 C 0 0 0 0 0 0 -1.8200 0.8700 0.0000 C 0 0 0 0 0 0 -2.6800 1.3700 0.0000 C 0 0 0 0 0 0 -1.0300 1.4900 0.0000 N 0 0 0 0 0 0 -0.0600 1.2600 0.0000 C 0 0 0 0 0 0 0.3700 0.3600 0.0000 C 0 0 0 0 0 0 -0.0700 -0.5400 0.0000 C 0 0 0 0 0 0 -1.0400 -0.7600 0.0000 N 0 0 0 0 0 0 0.4900 -1.3700 0.0000 C 0 0 0 0 0 0 1.4900 -1.3000 0.0000 C 0 0 0 0 0 0 1.9300 -0.4000 0.0000 C 0 0 0 0 0 0 1.3700 0.4300 0.0000 C 0 0 0 0 0 0 1.5300 0.7500 0.0000 O 0 0 0 0 0 0 2.0500 -2.1300 0.0000 C 0 0 0 0 0 0 3.0500 -2.1300 0.0000 C 0 0 0 0 0 0 3.5500 -2.9900 0.0000 C 0 0 0 0 0 0 3.0500 -3.8600 0.0000 C 0 0 0 0 0 0 2.0500 -3.8600 0.0000 C 0 0 0 0 0 0 1.5500 -2.9900 0.0000 C 0 0 0 0 0 0 0.4400 2.1300 0.0000 C 0 0 0 0 0 0 -0.0600 2.9900 0.0000 C 0 0 0 0 0 0 0.4400 3.8600 0.0000 C 0 0 0 0 0 0 1.4400 3.8600 0.0000 C 0 0 0 0 0 0 1.9400 2.9900 0.0000 C 0 0 0 0 0 0 1.4400 2.1300 0.0000 C 0 0 0 0 0 0 -0.0600 4.7300 0.0000 O 0 0 0 0 0 0 0.4400 5.5900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 25 29 1 0 26 27 1 0 27 28 2 0 29 30 1 0 M END > (7530) R461075 > (7530) C26H24N2O2 > (7530) 396.488830566406 > (7530) > (7530) 95 > (7530) B > (7530) 3 > (7530) MyriaScreenII > (7530) http://myriascreen.com/ > (7530) c1ccc2c(c1)NC(C1=C(N2)CC(CC1=O)c1ccccc1)c1cc(ccc1)OC > (7530) 11-(3-methoxyphenyl)-3-phenyl-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f]1, 4-diazepin-1-one > (7530) 4 > (7530) 4 > (7530) 2 > (7530) -5.44025373458862 > (7530) 5.44618463516235 > (7530) 2 > (7530) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -2.5200 0.0000 0.0000 C 0 0 0 0 0 0 -2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 -1.4600 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8300 0.0000 0.0000 C 0 0 0 0 0 0 -1.6800 0.4900 0.0000 C 0 0 0 0 0 0 -0.0700 0.6100 0.0000 N 0 0 0 0 0 0 0.8800 0.3900 0.0000 C 0 0 0 0 0 0 1.3000 -0.4900 0.0000 C 0 0 0 0 0 0 0.8700 -1.3700 0.0000 C 0 0 0 0 0 0 -0.0800 -1.5800 0.0000 N 0 0 0 0 0 0 1.4200 -2.1800 0.0000 C 0 0 0 0 0 0 2.3900 -2.1100 0.0000 C 0 0 0 0 0 0 2.8200 -1.2300 0.0000 C 0 0 0 0 0 0 2.2700 -0.4300 0.0000 C 0 0 0 0 0 0 2.7000 0.4500 0.0000 O 0 0 0 0 0 0 2.9400 -2.9200 0.0000 C 0 0 0 0 0 0 3.3600 -2.1100 0.0000 C 0 0 0 0 0 0 1.3700 1.2300 0.0000 C 0 0 0 0 0 0 2.3400 1.2300 0.0000 S 0 0 0 0 0 0 2.8300 2.0700 0.0000 C 0 0 0 0 0 0 2.3400 2.9200 0.0000 C 0 0 0 0 0 0 0.8800 2.0700 0.0000 C 0 0 0 0 0 0 -3.3600 -1.4600 0.0000 C 0 0 0 0 0 0 -3.3600 0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 24 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 19 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 13 18 1 0 14 15 1 0 15 16 2 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (7531) R461121 > (7531) C21H24N2OS > (7531) 352.500427246094 > (7531) > (7531) 95 > (7531) C > (7531) 3 > (7531) MyriaScreenII > (7531) http://myriascreen.com/ > (7531) c1(c(cc2c(c1)NC(C1=C(N2)CC(CC1=O)(C)C)c1sccc1)C)C > (7531) 3,3,7,8-tetramethyl-11-(2-thienyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1 -f]1,4-diazepin-1-one > (7531) 3 > (7531) 4 > (7531) 1 > (7531) -5.13218879699707 > (7531) 5.24859714508057 > (7531) 1 > (7531) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -4.0500 0.8700 0.0000 C 0 0 0 0 0 0 -4.0500 -0.1300 0.0000 C 0 0 0 0 0 0 -3.1800 -0.6300 0.0000 C 0 0 0 0 0 0 -2.3200 -0.1300 0.0000 C 0 0 0 0 0 0 -2.3200 0.8700 0.0000 C 0 0 0 0 0 0 -3.1800 1.3700 0.0000 C 0 0 0 0 0 0 -1.5300 1.4900 0.0000 N 0 0 0 0 0 0 -0.5600 1.2600 0.0000 C 0 0 0 0 0 0 -0.1300 0.3600 0.0000 C 0 0 0 0 0 0 -0.5700 -0.5400 0.0000 C 0 0 0 0 0 0 -1.5400 -0.7600 0.0000 N 0 0 0 0 0 0 -0.0100 -1.3700 0.0000 C 0 0 0 0 0 0 0.9900 -1.3000 0.0000 C 0 0 0 0 0 0 1.4300 -0.4000 0.0000 C 0 0 0 0 0 0 0.8700 0.4300 0.0000 C 0 0 0 0 0 0 1.0300 0.7500 0.0000 O 0 0 0 0 0 0 1.5500 -2.1300 0.0000 C 0 0 0 0 0 0 2.5500 -2.1300 0.0000 C 0 0 0 0 0 0 3.0500 -2.9900 0.0000 C 0 0 0 0 0 0 2.5500 -3.8600 0.0000 C 0 0 0 0 0 0 1.5500 -3.8600 0.0000 C 0 0 0 0 0 0 1.0500 -2.9900 0.0000 C 0 0 0 0 0 0 3.0500 -4.7300 0.0000 O 0 0 0 0 0 0 4.0500 -4.7300 0.0000 C 0 0 0 0 0 0 -0.0600 2.1300 0.0000 C 0 0 0 0 0 0 0.9400 2.1300 0.0000 C 0 0 0 0 0 0 1.4400 2.9900 0.0000 C 0 0 0 0 0 0 0.9400 3.8600 0.0000 C 0 0 0 0 0 0 -0.0600 3.8600 0.0000 C 0 0 0 0 0 0 -0.5600 2.9900 0.0000 C 0 0 0 0 0 0 1.4400 4.7300 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 25 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 28 31 1 0 29 30 2 0 M END > (7532) R461156 > (7532) C26H23FN2O2 > (7532) 414.479309082031 > (7532) > (7532) 95 > (7532) D > (7532) 3 > (7532) MyriaScreenII > (7532) http://myriascreen.com/ > (7532) c1ccc2c(c1)NC(C1=C(N2)CC(CC1=O)c1ccc(cc1)OC)c1ccc(cc1)F > (7532) 11-(4-fluorophenyl)-3-(4-methoxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]benz o[2,1-f]1,4-diazepin-1-one > (7532) 4 > (7532) 4 > (7532) 0 > (7532) -5.4881443977356 > (7532) 5.57415437698364 > (7532) 2 > (7532) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -2.5900 -1.3000 0.0000 C 0 0 0 0 0 0 -2.5900 -2.3000 0.0000 C 0 0 0 0 0 0 -1.7200 -2.8000 0.0000 C 0 0 0 0 0 0 -0.8600 -2.3000 0.0000 C 0 0 0 0 0 0 -0.8500 -1.3000 0.0000 C 0 0 0 0 0 0 -1.7200 -0.8000 0.0000 C 0 0 0 0 0 0 -0.0700 -0.6800 0.0000 N 0 0 0 0 0 0 0.9000 -0.9000 0.0000 C 0 0 0 0 0 0 1.3300 -1.8100 0.0000 C 0 0 0 0 0 0 0.9000 -2.7100 0.0000 C 0 0 0 0 0 0 -0.0800 -2.9200 0.0000 N 0 0 0 0 0 0 1.4600 -3.5300 0.0000 C 0 0 0 0 0 0 2.4500 -3.4600 0.0000 C 0 0 0 0 0 0 2.8900 -2.5700 0.0000 C 0 0 0 0 0 0 2.3300 -1.7400 0.0000 C 0 0 0 0 0 0 2.4900 -1.4100 0.0000 O 0 0 0 0 0 0 3.0100 -4.2900 0.0000 C 0 0 0 0 0 0 3.4500 -3.4600 0.0000 C 0 0 0 0 0 0 1.4000 -0.0400 0.0000 C 0 0 0 0 0 0 0.9000 0.8300 0.0000 C 0 0 0 0 0 0 1.4000 1.7000 0.0000 C 0 0 0 0 0 0 2.4000 1.7000 0.0000 C 0 0 0 0 0 0 2.9100 0.8300 0.0000 O 0 0 0 0 0 0 2.4000 -0.0400 0.0000 C 0 0 0 0 0 0 2.9100 2.5600 0.0000 C 0 0 0 0 0 0 2.4000 3.4300 0.0000 C 0 0 0 0 0 0 1.4000 3.4300 0.0000 C 0 0 0 0 0 0 0.9000 2.5600 0.0000 C 0 0 0 0 0 0 0.9000 4.2900 0.0000 Cl 0 0 0 0 0 0 -0.1000 0.8300 0.0000 O 0 0 0 0 0 0 -3.4500 -2.8000 0.0000 C 0 0 0 0 0 0 -3.4500 -0.8000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 32 1 0 2 3 1 0 2 31 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 19 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 13 18 1 0 14 15 1 0 15 16 2 0 19 20 1 0 19 24 2 0 20 21 1 0 20 30 2 0 21 22 2 0 21 28 1 0 22 23 1 0 22 25 1 0 23 24 1 0 25 26 2 0 26 27 1 0 27 28 2 0 27 29 1 0 M END > (7533) R461164 > (7533) C26H25ClN2O3 > (7533) 448.948883056641 > (7533) > (7533) 95 > (7533) E > (7533) 3 > (7533) MyriaScreenII > (7533) http://myriascreen.com/ > (7533) c1(c(cc2c(c1)NC(C1=C(N2)CC(CC1=O)(C)C)c1c(c2c(oc1)ccc(c2)Cl)=O)C)C > (7533) 6-chloro-3-(3,3,7,8-tetramethyl-1-oxo(2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[ 2,1-f]1,4-diazepin-11-yl))chromen-4-one > (7533) 5 > (7533) 4 > (7533) 1 > (7533) -5.49288082122803 > (7533) 5.16512441635132 > (7533) 3 > (7533) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -4.0500 1.3000 0.0000 C 0 0 0 0 0 0 -4.0500 0.3000 0.0000 C 0 0 0 0 0 0 -3.1800 -0.2000 0.0000 C 0 0 0 0 0 0 -2.3200 0.3000 0.0000 C 0 0 0 0 0 0 -2.3200 1.3000 0.0000 C 0 0 0 0 0 0 -3.1800 1.8000 0.0000 C 0 0 0 0 0 0 -1.5300 1.9200 0.0000 N 0 0 0 0 0 0 -0.5600 1.7000 0.0000 C 0 0 0 0 0 0 -0.1300 0.7900 0.0000 C 0 0 0 0 0 0 -0.5700 -0.1100 0.0000 C 0 0 0 0 0 0 -1.5400 -0.3200 0.0000 N 0 0 0 0 0 0 -0.0100 -0.9400 0.0000 C 0 0 0 0 0 0 0.9900 -0.8700 0.0000 C 0 0 0 0 0 0 1.4300 0.0300 0.0000 C 0 0 0 0 0 0 0.8700 0.8600 0.0000 C 0 0 0 0 0 0 1.0300 1.1900 0.0000 O 0 0 0 0 0 0 1.5500 -1.7000 0.0000 C 0 0 0 0 0 0 2.5500 -1.7000 0.0000 C 0 0 0 0 0 0 3.0500 -2.5600 0.0000 C 0 0 0 0 0 0 2.5500 -3.4300 0.0000 C 0 0 0 0 0 0 1.5500 -3.4300 0.0000 C 0 0 0 0 0 0 1.0500 -2.5600 0.0000 C 0 0 0 0 0 0 3.0500 -4.2900 0.0000 O 0 0 0 0 0 0 4.0500 -4.2900 0.0000 C 0 0 0 0 0 0 -0.0600 2.5600 0.0000 C 0 0 0 0 0 0 -0.5600 3.4300 0.0000 C 0 0 0 0 0 0 -0.0600 4.2900 0.0000 C 0 0 0 0 0 0 0.9400 4.2900 0.0000 C 0 0 0 0 0 0 1.4400 3.4300 0.0000 C 0 0 0 0 0 0 0.9400 2.5600 0.0000 C 0 0 0 0 0 0 -0.5600 5.1600 0.0000 N 0 0 0 0 0 0 -0.0600 6.0300 0.0000 O 0 0 0 0 0 0 -1.5600 5.1600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 25 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 27 31 1 0 28 29 1 0 29 30 2 0 31 32 2 0 31 33 1 0 M CHG 2 31 1 33 -1 M END > (7534) R461229 > (7534) C26H23N3O4 > (7534) 441.486450195313 > (7534) > (7534) 95 > (7534) F > (7534) 3 > (7534) MyriaScreenII > (7534) http://myriascreen.com/ > (7534) c1ccc2c(c1)NC(C1=C(N2)CC(CC1=O)c1ccc(cc1)OC)c1cc(ccc1)[N+](=O)[O-] > (7534) 3-(4-methoxyphenyl)-11-(3-nitrophenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo [2,1-f]1,4-diazepin-1-one > (7534) 7 > (7534) 4 > (7534) 1 > (7534) -5.48072338104248 > (7534) 5.28156137466431 > (7534) 4 > (7534) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -2.6000 -0.4500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.4500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.9600 0.0000 C 0 0 0 0 0 0 -0.8600 -1.4500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.4500 0.0000 C 0 0 0 0 0 0 -1.7300 0.0600 0.0000 C 0 0 0 0 0 0 0.0000 0.0500 0.0000 N 0 0 0 0 0 0 0.8600 -0.0700 0.0000 C 0 0 0 0 0 0 1.4000 -1.0000 0.0000 C 0 0 0 0 0 0 0.9000 -1.8700 0.0000 C 0 0 0 0 0 0 0.0900 -2.0000 0.0000 N 0 0 0 0 0 0 1.4000 -2.7300 0.0000 C 0 0 0 0 0 0 2.4100 -2.7300 0.0000 C 0 0 0 0 0 0 2.9100 -1.8700 0.0000 C 0 0 0 0 0 0 2.4100 -1.0000 0.0000 C 0 0 0 0 0 0 2.9100 -0.1200 0.0000 O 0 0 0 0 0 0 3.0800 -3.4100 0.0000 C 0 0 0 0 0 0 3.4700 -2.7300 0.0000 C 0 0 0 0 0 0 1.3700 0.8000 0.0000 C 0 0 0 0 0 0 0.8600 1.6700 0.0000 C 0 0 0 0 0 0 1.3700 2.5400 0.0000 C 0 0 0 0 0 0 2.3700 2.5400 0.0000 C 0 0 0 0 0 0 2.8800 1.6700 0.0000 C 0 0 0 0 0 0 2.3700 0.8000 0.0000 C 0 0 0 0 0 0 0.8600 3.4100 0.0000 O 0 0 0 0 0 0 -0.1400 3.4100 0.0000 C 0 0 0 0 0 0 -0.1300 1.6700 0.0000 O 0 0 0 0 0 0 -0.6400 0.8000 0.0000 C 0 0 0 0 0 0 -3.4700 -1.9600 0.0000 C 0 0 0 0 0 0 -3.4700 0.0600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 30 1 0 2 3 1 0 2 29 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 19 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 13 18 1 0 14 15 1 0 15 16 2 0 19 20 2 0 19 24 1 0 20 21 1 0 20 27 1 0 21 22 2 0 21 25 1 0 22 23 1 0 23 24 2 0 25 26 1 0 27 28 1 0 M END > (7535) R461261 > (7535) C25H30N2O3 > (7535) 406.524871826172 > (7535) > (7535) 95 > (7535) G > (7535) 3 > (7535) MyriaScreenII > (7535) http://myriascreen.com/ > (7535) c1(c(cc2c(c1)NC(C1=C(N2)CC(CC1=O)(C)C)c1c(c(ccc1)OC)OC)C)C > (7535) 11-(2,3-dimethoxyphenyl)-3,3,7,8-tetramethyl-2,3,4-trihydro-5H,10H,11H-benzo[b ]benzo[2,1-f]1,4-diazepin-1-one > (7535) 5 > (7535) 4 > (7535) 3 > (7535) -5.40571880340576 > (7535) 5.314612865448 > (7535) 3 > (7535) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -3.5000 0.5200 0.0000 C 0 0 0 0 0 0 -3.5000 -0.4800 0.0000 C 0 0 0 0 0 0 -2.6300 -0.9900 0.0000 C 0 0 0 0 0 0 -1.7600 -0.4800 0.0000 C 0 0 0 0 0 0 -1.7600 0.5200 0.0000 C 0 0 0 0 0 0 -2.6300 1.0200 0.0000 C 0 0 0 0 0 0 -0.9700 1.1000 0.0000 N 0 0 0 0 0 0 -0.0400 0.8900 0.0000 C 0 0 0 0 0 0 0.4900 -0.0300 0.0000 C 0 0 0 0 0 0 -0.0100 -0.8900 0.0000 C 0 0 0 0 0 0 -0.8500 -1.0800 0.0000 N 0 0 0 0 0 0 0.4900 -1.7600 0.0000 C 0 0 0 0 0 0 1.4900 -1.7600 0.0000 C 0 0 0 0 0 0 1.9900 -0.8900 0.0000 C 0 0 0 0 0 0 1.4900 -0.0300 0.0000 C 0 0 0 0 0 0 1.9900 0.8400 0.0000 O 0 0 0 0 0 0 1.9900 -2.6300 0.0000 C 0 0 0 0 0 0 1.4900 -3.5000 0.0000 C 0 0 0 0 0 0 1.9900 -4.3600 0.0000 C 0 0 0 0 0 0 3.0000 -4.3600 0.0000 C 0 0 0 0 0 0 3.5000 -3.5000 0.0000 C 0 0 0 0 0 0 3.0000 -2.6300 0.0000 C 0 0 0 0 0 0 0.4600 1.7600 0.0000 C 0 0 0 0 0 0 1.4600 1.7600 0.0000 C 0 0 0 0 0 0 1.9600 2.6300 0.0000 C 0 0 0 0 0 0 1.4600 3.5000 0.0000 C 0 0 0 0 0 0 0.4600 3.5000 0.0000 C 0 0 0 0 0 0 -0.0400 2.6300 0.0000 C 0 0 0 0 0 0 1.9600 4.3600 0.0000 C 0 0 0 0 0 0 2.9600 4.3600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 29 1 0 27 28 2 0 29 30 1 0 M END > (7536) R461393 > (7536) C27H26N2O > (7536) 394.516326904297 > (7536) > (7536) 95 > (7536) H > (7536) 3 > (7536) MyriaScreenII > (7536) http://myriascreen.com/ > (7536) c1ccc2c(c1)NC(C1=C(N2)CC(CC1=O)c1ccccc1)c1ccc(cc1)CC > (7536) 11-(4-ethylphenyl)-3-phenyl-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f]1,4- diazepin-1-one > (7536) 3 > (7536) 3 > (7536) 0 > (7536) -5.81591749191284 > (7536) 6.53732109069824 > (7536) 1 > (7536) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.2400 0.0000 S 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 N 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 N 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 1.7000 0.0000 C 0 0 0 0 0 0 2.9400 0.2400 0.0000 C 0 0 0 0 0 0 3.7700 -0.2400 0.0000 C 0 0 0 0 0 0 3.7700 -1.2100 0.0000 C 0 0 0 0 0 0 2.9400 -1.7000 0.0000 C 0 0 0 0 0 0 0.4200 1.7000 0.0000 O 0 0 0 0 0 0 -2.9300 1.7000 0.0000 C 0 0 0 0 0 0 -3.7700 1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 6 7 1 0 6 11 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 17 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 19 20 1 0 M END > (7537) R461466 > (7537) C16H16N2OS2 > (7537) 316.447906494141 > (7537) > (7537) 95 > (7537) A > (7537) 4 > (7537) MyriaScreenII > (7537) http://myriascreen.com/ > (7537) S\1C(N(C(C1=c1/ccc2c(n1CC)cccc2)=O)CC)=S > (7537) 3-ethyl-5-(1-ethyl(2-hydroquinolylidene))-2-thioxo-1,3-thiazolidin-4-one > (7537) 3 > (7537) 4 > (7537) 2 > (7537) -4.48458623886108 > (7537) 3.23519015312195 > (7537) 1 > (7537) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.6200 -0.2300 0.0000 O 0 0 0 0 0 0 -2.4300 0.2300 0.0000 C 0 0 0 0 0 0 -2.4300 1.1700 0.0000 N 0 0 0 0 0 0 -0.8100 1.1700 0.0000 C 0 0 0 0 0 0 -0.8100 0.2300 0.0000 C 0 0 0 0 0 0 0.0000 -0.2300 0.0000 C 0 0 0 0 0 0 0.0000 -1.1700 0.0000 N 0 0 0 0 0 0 1.6200 -1.1700 0.0000 C 0 0 0 0 0 0 1.6200 -0.2300 0.0000 C 0 0 0 0 0 0 0.8100 0.2300 0.0000 S 0 0 0 0 0 0 2.4300 0.2300 0.0000 C 0 0 0 0 0 0 3.2400 -0.2300 0.0000 C 0 0 0 0 0 0 3.2400 -1.1700 0.0000 C 0 0 0 0 0 0 2.4300 -1.6400 0.0000 C 0 0 0 0 0 0 -0.8100 -1.6400 0.0000 C 0 0 0 0 0 0 -1.6200 -1.1700 0.0000 C 0 0 0 0 0 0 0.0000 1.6400 0.0000 O 0 0 0 0 0 0 -3.2400 1.6400 0.0000 C 0 0 0 0 0 0 -3.2400 -0.2300 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 19 2 0 3 4 1 0 3 18 1 0 4 5 1 0 4 17 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 7 15 1 0 8 9 2 0 8 14 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 M END > (7538) R461474 > (7538) C13H12N2O2S2 > (7538) 292.382568359375 > (7538) > (7538) 95 > (7538) B > (7538) 4 > (7538) MyriaScreenII > (7538) http://myriascreen.com/ > (7538) O\1C(N(C(C1=c1/n(c2c(s1)cccc2)CC)=O)C)=S > (7538) 5-(3-ethyl(3-hydrobenzothiazol-2-ylidene))-3-methyl-2-thioxo-1,3-oxazolidin-4- one > (7538) 4 > (7538) 4 > (7538) 1 > (7538) -3.73804807662964 > (7538) 1.47896647453308 > (7538) 2 > (7538) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.2400 0.0000 O 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 N 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 N 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 1.7000 0.0000 C 0 0 0 0 0 0 2.9300 0.2400 0.0000 C 0 0 0 0 0 0 3.7700 -0.2400 0.0000 C 0 0 0 0 0 0 3.7700 -1.2100 0.0000 C 0 0 0 0 0 0 2.9300 -1.7000 0.0000 C 0 0 0 0 0 0 0.4200 1.7000 0.0000 O 0 0 0 0 0 0 -2.9300 1.7000 0.0000 C 0 0 0 0 0 0 -3.7700 1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 6 7 1 0 6 11 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 17 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 19 20 1 0 M END > (7539) R461490 > (7539) C16H16N2O2S > (7539) 300.381317138672 > (7539) > (7539) 95 > (7539) C > (7539) 4 > (7539) MyriaScreenII > (7539) http://myriascreen.com/ > (7539) O\1C(N(C(C1=c1/ccc2c(n1CC)cccc2)=O)CC)=S > (7539) 3-ethyl-5-(1-ethyl(2-hydroquinolylidene))-2-thioxo-1,3-oxazolidin-4-one > (7539) 4 > (7539) 4 > (7539) 2 > (7539) -4.17190504074097 > (7539) 2.53745675086975 > (7539) 2 > (7539) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 28 0 0 0 0 0 0 0 0999 V2000 0.4000 0.2300 0.0000 S 0 0 0 0 0 0 1.2000 -0.2300 0.0000 C 0 0 0 0 0 0 1.2000 -1.1600 0.0000 N 0 0 0 0 0 0 -0.4000 -1.1600 0.0000 C 0 0 0 0 0 0 -0.4000 -0.2300 0.0000 C 0 0 0 0 0 0 -1.2000 0.2300 0.0000 C 0 0 0 0 0 0 -1.2000 1.1600 0.0000 N 0 0 0 0 0 0 -2.8100 1.1600 0.0000 C 0 0 0 0 0 0 -2.8100 0.2300 0.0000 C 0 0 0 0 0 0 -2.0000 -0.2300 0.0000 S 0 0 0 0 0 0 -3.6100 -0.2300 0.0000 C 0 0 0 0 0 0 -4.4100 0.2300 0.0000 C 0 0 0 0 0 0 -4.4100 1.1600 0.0000 C 0 0 0 0 0 0 -3.6100 1.6200 0.0000 C 0 0 0 0 0 0 -0.4000 1.6200 0.0000 C 0 0 0 0 0 0 0.4000 1.1600 0.0000 C 0 0 0 0 0 0 -1.2100 -1.6200 0.0000 O 0 0 0 0 0 0 2.8100 -1.1600 0.0000 C 0 0 0 0 0 0 2.8100 -0.2300 0.0000 C 0 0 0 0 0 0 2.0000 0.2300 0.0000 N 0 0 0 0 0 0 3.6100 0.2300 0.0000 C 0 0 0 0 0 0 4.4100 -0.2300 0.0000 C 0 0 0 0 0 0 4.4100 -1.1600 0.0000 C 0 0 0 0 0 0 3.6100 -1.6200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 18 1 0 4 5 1 0 4 17 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 7 15 1 0 8 9 2 0 8 14 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (7540) R461539 > (7540) C18H13N3OS2 > (7540) 351.452850341797 > (7540) > (7540) 95 > (7540) D > (7540) 4 > (7540) MyriaScreenII > (7540) http://myriascreen.com/ > (7540) s\1c2n(c(c1=c1/n(c3c(s1)cccc3)CC)=O)c1c(n2)cccc1 > (7540) 2-(3-ethyl-3-hydrobenzothiazol-2-ylidene)-1,3-thiazolidino[3,2-a]benzimidazol- 3-one > (7540) 4 > (7540) 4 > (7540) 1 > (7540) -4.84617376327515 > (7540) 3.86818623542786 > (7540) 1 > (7540) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 S 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 4.7600 1.7500 0.0000 O 0 0 0 0 0 0 0.4300 1.2500 0.0000 O 0 0 0 0 0 0 0.4300 -0.7500 0.0000 O 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 N 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 16 2 0 7 17 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 18 19 1 0 19 20 1 0 19 21 2 0 M END > (7541) R462705 > (7541) C14H14N2O4S > (7541) 306.342254638672 > (7541) > (7541) 95 > (7541) E > (7541) 4 > (7541) MyriaScreenII > (7541) http://myriascreen.com/ > (7541) c1c(ccc(c1)S(Nc1ccc(cc1)O)(=O)=O)NC(C)=O > (7541) N-(4-{[(4-hydroxyphenyl)amino]sulfonyl}phenyl)acetamide > (7541) 6 > (7541) 4 > (7541) 1 > (7541) -3.49317026138306 > (7541) 1.43833327293396 > (7541) 4 > (7541) 3 $$$$ 12131116032D http://www.chemnavigator.com 10 9 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.7500 0.0000 O 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 S 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 O 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 N 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 N 0 0 0 0 0 0 -1.3000 0.7500 0.0000 O 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 9 2 0 2 10 2 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 M END > (7542) R464236 > (7542) C3H10N2O4S > (7542) 170.189483642578 > (7542) > (7542) 95 > (7542) F > (7542) 4 > (7542) MyriaScreenII > (7542) http://myriascreen.com/ > (7542) OS(OC(CN)CN)(=O)=O > (7542) 2-amino-1-(aminomethyl)ethyl hydroxysulfonate > (7542) 6 > (7542) 4 > (7542) 5 > (7542) -1.57627141475677 > (7542) -2.27417945861816 > (7542) 4 > (7542) 5 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 N 0 0 0 0 0 0 1.3000 -2.0000 0.0000 O 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 N 0 0 0 0 0 0 3.0300 1.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 3 0 2 3 2 0 2 7 1 0 3 4 1 0 3 15 1 0 4 5 2 0 5 6 1 0 5 13 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 1 0 10 11 3 0 11 12 1 0 13 14 1 0 15 16 1 0 17 18 1 0 M CHG 4 11 1 12 -1 17 1 18 -1 M END > (7543) R464775 > (7543) C14H16N2O2 > (7543) 244.293319702148 > (7543) > (7543) 95 > (7543) G > (7543) 4 > (7543) MyriaScreenII > (7543) http://myriascreen.com/ > (7543) C(c1c(cc(c(c1CC)C#[N+][O-])CC)CC)#[N+][O-] > (7543) > (7543) 4 > (7543) 4 > (7543) 2 > (7543) -4.21379041671753 > (7543) 3.76910924911499 > (7543) 2 > (7543) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 N 0 0 0 0 0 0 3.0300 -0.2500 0.0000 O 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 O 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 14 1 0 3 4 2 0 3 12 1 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 9 10 2 0 10 11 1 0 12 13 1 0 14 15 1 0 16 17 1 0 M END > (7544) R464821 > (7544) C14H21NO2 > (7544) 235.326278686523 > (7544) > (7544) 95 > (7544) H > (7544) 4 > (7544) MyriaScreenII > (7544) http://myriascreen.com/ > (7544) c1(c(c(c(c(c1)CC)/C=N\O)CC)CO)CC > (7544) [2,4,6-triethyl-3-((hydroxyimino)methyl)phenyl]methan-1-ol > (7544) 3 > (7544) 4 > (7544) 7 > (7544) -4.18059349060059 > (7544) 4.06384181976318 > (7544) 2 > (7544) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 14 0 0 0 0 0 0 0 0999 V2000 -0.1900 -0.0700 0.0000 C 0 0 0 0 0 0 0.6800 0.4300 0.0000 C 0 0 0 0 0 0 1.5500 -0.0700 0.0000 C 0 0 0 0 0 0 2.4100 0.4300 0.0000 S 0 0 0 0 0 0 1.9100 1.3000 0.0000 O 0 0 0 0 0 0 3.2700 0.9300 0.0000 O 0 0 0 0 0 0 2.9100 -0.4300 0.0000 O 0 0 0 0 0 0 -1.0600 0.4300 0.0000 N 0 0 0 0 0 0 -1.9200 -0.0700 0.0000 C 0 0 0 0 0 0 -2.8900 -0.3300 0.0000 C 0 0 0 0 0 0 -3.1500 -1.3000 0.0000 O 0 0 0 0 0 0 -1.5400 -0.9900 0.0000 C 0 0 0 0 0 0 -0.5400 -0.9900 0.0000 O 0 0 0 0 0 0 -2.3100 0.8600 0.0000 C 0 0 0 0 0 0 -3.2700 1.1200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 8 9 1 0 9 10 1 0 9 12 1 0 9 14 1 0 10 11 1 0 12 13 1 0 14 15 1 0 M END > (7545) R464953 > (7545) C7H17NO6S > (7545) 243.281112670898 > (7545) > (7545) 95 > (7545) A > (7545) 5 > (7545) MyriaScreenII > (7545) http://myriascreen.com/ > (7545) C(CCS(=O)(=O)O)NC(CO)(CO)CO > (7545) 3-{[1,1-bis(hydroxymethyl)-2-hydroxyethyl]amino}propanesulfonic acid > (7545) 7 > (7545) 4 > (7545) 11 > (7545) -1.50784385204315 > (7545) -3.4937379360199 > (7545) 6 > (7545) 5 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 O 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 O 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 Br 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 2 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 M END > (7546) R465690 > (7546) C8H6Br2O2 > (7546) 293.942443847656 > (7546) > (7546) 95 > (7546) B > (7546) 5 > (7546) MyriaScreenII > (7546) http://myriascreen.com/ > (7546) c12c(OCCO1)cc(c(c2)Br)Br > (7546) 6,7-dibromo-2H,3H-benzo[e]1,4-dioxin > (7546) 2 > (7546) 4 > (7546) 0 > (7546) -3.77176737785339 > (7546) 3.38155555725098 > (7546) 2 > (7546) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 N 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 1.2500 0.0000 C 0 0 0 0 0 0 -4.7600 1.7500 0.0000 C 0 0 0 0 0 0 -5.6300 1.2500 0.0000 C 0 0 0 0 0 0 -5.6300 0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 O 0 0 0 0 0 0 3.0300 0.2500 0.0000 O 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 4.7600 -1.7500 0.0000 C 0 0 0 0 0 0 5.6300 -1.2500 0.0000 C 0 0 0 0 0 0 5.6300 -0.2500 0.0000 C 0 0 0 0 0 0 4.7600 0.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (7547) R467553 > (7547) C20H24N2O2 > (7547) 324.4228515625 > (7547) > (7547) 95 > (7547) C > (7547) 5 > (7547) MyriaScreenII > (7547) http://myriascreen.com/ > (7547) C(C(NC1CCN(CC1)Cc1ccccc1)=O)Oc1ccccc1 > (7547) N-[1-benzyl(4-piperidyl)]-2-phenoxyacetamide > (7547) 4 > (7547) 4 > (7547) 3 > (7547) -4.66842794418335 > (7547) 3.82100200653076 > (7547) 2 > (7547) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 0.8700 0.2500 0.0000 O 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 2.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 2.2500 0.0000 C 0 0 0 0 0 0 -5.2000 1.7500 0.0000 C 0 0 0 0 0 0 -5.2000 0.7500 0.0000 C 0 0 0 0 0 0 -6.0600 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 O 0 0 0 0 0 0 1.7300 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.7500 0.0000 C 0 0 0 0 0 0 4.3300 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.7500 0.0000 C 0 0 0 0 0 0 5.2000 -1.2500 0.0000 N 0 0 0 0 0 0 6.0600 -0.7500 0.0000 O 0 0 0 0 0 0 5.2000 -2.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 22 24 2 0 M CHG 2 22 1 23 -1 M END > (7548) R468037 > (7548) C18H20N2O4 > (7548) 328.367889404297 > (7548) > (7548) 95 > (7548) D > (7548) 5 > (7548) MyriaScreenII > (7548) http://myriascreen.com/ > (7548) O(C(Nc1ccc(cc1)CCCC)=O)Cc1ccc(cc1)[N+]([O-])=O > (7548) N-(4-butylphenyl)[(4-nitrophenyl)methoxy]carboxamide > (7548) 6 > (7548) 4 > (7548) 4 > (7548) -5.06052541732788 > (7548) 5.43957090377808 > (7548) 4 > (7548) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.8100 -0.2300 0.0000 N 0 0 0 0 0 0 -1.6300 0.2400 0.0000 C 0 0 0 0 0 0 -1.6300 1.1800 0.0000 N 0 0 0 0 0 0 0.0000 1.1800 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8100 -0.2400 0.0000 C 0 0 0 0 0 0 1.6300 0.2300 0.0000 C 0 0 0 0 0 0 2.4500 -0.2400 0.0000 F 0 0 0 0 0 0 1.6300 1.1800 0.0000 F 0 0 0 0 0 0 1.6300 -0.7100 0.0000 F 0 0 0 0 0 0 0.8100 -1.1800 0.0000 O 0 0 0 0 0 0 -2.4500 -0.2300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 12 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 7 9 1 0 7 10 1 0 M END > (7549) R468479 > (7549) C6H7F3N2O > (7549) 180.129669189453 > (7549) > (7549) 95 > (7549) E > (7549) 5 > (7549) MyriaScreenII > (7549) http://myriascreen.com/ > (7549) [nH]1c(ncc1C(C(F)(F)F)O)C > (7549) 2,2,2-trifluoro-1-(2-methylimidazol-5-yl)ethan-1-ol > (7549) 3 > (7549) 4 > (7549) 2 > (7549) -2.43171715736389 > (7549) 6.50116354227066E-02 > (7549) 1 > (7549) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 F 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 O 0 0 0 0 0 0 1.7300 -0.5000 0.0000 O 0 0 0 0 0 0 0.8700 -1.0000 0.0000 F 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 F 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 O 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 14 1 0 4 5 1 0 4 13 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 12 1 0 10 11 1 0 15 16 1 0 M END > (7550) R468495 > (7550) C10H10F4O3 > (7550) 254.181213378906 > (7550) > (7550) 95 > (7550) F > (7550) 5 > (7550) MyriaScreenII > (7550) http://myriascreen.com/ > (7550) c1(c(c(c(c(c1F)CC(CO)O)F)F)OC)F > (7550) 3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)propane-1,2-diol > (7550) 3 > (7550) 4 > (7550) 4 > (7550) -2.92379641532898 > (7550) 0.864600121974945 > (7550) 3 > (7550) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -1.6700 1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 1.2100 0.0000 N 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -1.6900 0.0000 O 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 1.6700 -1.6900 0.0000 C 0 0 0 0 0 0 2.5100 -1.2100 0.0000 C 0 0 0 0 0 0 2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 1.6700 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 3.3400 -1.6900 0.0000 N 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3400 0.2400 0.0000 C 0 0 0 0 0 0 -3.3400 1.2100 0.0000 C 0 0 0 0 0 0 -2.5100 1.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (7551) R468908 > (7551) C13H12N4O > (7551) 240.264633178711 > (7551) > (7551) 95 > (7551) G > (7551) 5 > (7551) MyriaScreenII > (7551) http://myriascreen.com/ > (7551) c12c(n(nn2)COc2cc(ccc2)N)cccc1 > (7551) 3-(benzotriazolylmethoxy)phenylamine > (7551) 5 > (7551) 4 > (7551) 3 > (7551) -3.75881791114807 > (7551) 2.30000114440918 > (7551) 1 > (7551) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -1.6700 1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 1.2100 0.0000 N 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -1.6900 0.0000 O 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 1.6700 -1.6900 0.0000 C 0 0 0 0 0 0 2.5100 -1.2100 0.0000 C 0 0 0 0 0 0 2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 1.6700 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 3.3400 0.2400 0.0000 Br 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3400 0.2400 0.0000 C 0 0 0 0 0 0 -3.3400 1.2100 0.0000 C 0 0 0 0 0 0 -2.5100 1.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (7552) R468924 > (7552) C13H10BrN3O > (7552) 304.146026611328 > (7552) > (7552) 95 > (7552) H > (7552) 5 > (7552) MyriaScreenII > (7552) http://myriascreen.com/ > (7552) c12c(n(nn2)COc2ccc(cc2)Br)cccc1 > (7552) 1-(benzotriazolylmethoxy)-4-bromobenzene > (7552) 4 > (7552) 4 > (7552) 2 > (7552) -4.35617017745972 > (7552) 3.89087224006653 > (7552) 1 > (7552) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -1.6100 1.8600 0.0000 C 0 0 0 0 0 0 -1.6100 0.9300 0.0000 C 0 0 0 0 0 0 -0.8100 0.4700 0.0000 C 0 0 0 0 0 0 0.0000 0.9300 0.0000 C 0 0 0 0 0 0 0.0000 1.8600 0.0000 C 0 0 0 0 0 0 -0.8100 2.3300 0.0000 C 0 0 0 0 0 0 1.6100 1.8600 0.0000 N 0 0 0 0 0 0 1.6100 0.9300 0.0000 C 0 0 0 0 0 0 0.8100 0.4700 0.0000 N 0 0 0 0 0 0 0.8100 -0.4700 0.0000 C 0 0 0 0 0 0 1.6100 -0.9300 0.0000 N 0 0 0 0 0 0 1.6100 -1.8600 0.0000 C 0 0 0 0 0 0 2.4200 -2.3300 0.0000 C 0 0 0 0 0 0 3.2300 -0.9300 0.0000 C 0 0 0 0 0 0 2.4200 -0.4700 0.0000 C 0 0 0 0 0 0 -2.4200 0.4700 0.0000 N 0 0 0 0 0 0 -3.2300 0.9300 0.0000 O 0 0 0 0 0 0 -2.4200 -0.4700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 2 0 16 18 1 0 M CHG 2 16 1 18 -1 M END > (7553) R469017 > (7553) C12H14N4O2 > (7553) 246.268920898438 > (7553) > (7553) 95 > (7553) A > (7553) 6 > (7553) MyriaScreenII > (7553) http://myriascreen.com/ > (7553) c1c(cc2c(c1)ncn2CN1CCCC1)[N+](=O)[O-] > (7553) 6-nitro-1-(pyrrolidinylmethyl)benzimidazole > (7553) 6 > (7553) 4 > (7553) 1 > (7553) -3.87197542190552 > (7553) 2.4824800491333 > (7553) 2 > (7553) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.6600 -0.9600 0.0000 N 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -2.4900 0.4800 0.0000 C 0 0 0 0 0 0 -2.4800 -0.4800 0.0000 N 0 0 0 0 0 0 -3.3100 0.9600 0.0000 C 0 0 0 0 0 0 0.0000 0.9600 0.0000 S 0 0 0 0 0 0 0.0000 1.9100 0.0000 C 0 0 0 0 0 0 0.8300 2.3900 0.0000 C 0 0 0 0 0 0 0.8300 3.3500 0.0000 C 0 0 0 0 0 0 0.0000 3.8300 0.0000 C 0 0 0 0 0 0 -0.8300 3.3500 0.0000 C 0 0 0 0 0 0 -0.8300 2.3900 0.0000 C 0 0 0 0 0 0 0.0000 4.7800 0.0000 Cl 0 0 0 0 0 0 0.0000 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 15 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 M END > (7554) R470090 > (7554) C11H11ClN2S > (7554) 238.740524291992 > (7554) > (7554) 95 > (7554) B > (7554) 6 > (7554) MyriaScreenII > (7554) http://myriascreen.com/ > (7554) [nH]1c(c(c(n1)C)Sc1ccc(cc1)Cl)C > (7554) 1-(3,5-dimethylpyrazol-4-ylthio)-4-chlorobenzene > (7554) 2 > (7554) 4 > (7554) 0 > (7554) -4.16532850265503 > (7554) 4.27258348464966 > (7554) 0 > (7554) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 -1.6300 0.4700 0.0000 C 0 0 0 0 0 0 -1.6300 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8100 -0.9400 0.0000 N 0 0 0 0 0 0 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 N 0 0 0 0 0 0 0.8100 0.9400 0.0000 C 0 0 0 0 0 0 1.6300 0.4700 0.0000 C 0 0 0 0 0 0 1.6300 -0.4700 0.0000 C 0 0 0 0 0 0 0.8100 -0.9400 0.0000 C 0 0 0 0 0 0 0.8100 -1.8800 0.0000 C 0 0 0 0 0 0 1.6300 -2.3500 0.0000 N 0 0 0 0 0 0 2.4400 -0.9400 0.0000 C 0 0 0 0 0 0 3.2600 -0.4700 0.0000 C 0 0 0 0 0 0 3.2600 0.4700 0.0000 C 0 0 0 0 0 0 0.8100 1.8800 0.0000 N 0 0 0 0 0 0 1.6300 2.3500 0.0000 C 0 0 0 0 0 0 -2.4400 -0.9400 0.0000 C 0 0 0 0 0 0 -3.2600 -0.4700 0.0000 C 0 0 0 0 0 0 -3.2600 0.4700 0.0000 C 0 0 0 0 0 0 -2.4400 0.9400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 15 1 0 7 8 1 0 7 14 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 12 13 1 0 13 14 1 0 15 16 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (7555) R470953 > (7555) C16H14N4 > (7555) 262.314117431641 > (7555) > (7555) 95 > (7555) C > (7555) 6 > (7555) MyriaScreenII > (7555) http://myriascreen.com/ > (7555) c12c(nc3n2c(c2c(c3C#N)CCC2)NC)cccc1 > (7555) 11-(methylamino)-1,2,3,10-tetrahydrobenzimidazolo[1,2-a]cyclopenta[2,1-d]pyrid ine-4-carbonitrile > (7555) 4 > (7555) 4 > (7555) 0 > (7555) -4.4914698600769 > (7555) 4.17432880401611 > (7555) 0 > (7555) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.4200 0.4900 0.0000 N 0 0 0 0 0 0 0.4200 0.9700 0.0000 C 0 0 0 0 0 0 0.4200 1.9400 0.0000 C 0 0 0 0 0 0 -1.2600 1.9400 0.0000 C 0 0 0 0 0 0 -1.2600 0.9700 0.0000 N 0 0 0 0 0 0 -2.1000 2.4300 0.0000 C 0 0 0 0 0 0 1.2600 2.4300 0.0000 S 0 0 0 0 0 0 1.2600 3.4000 0.0000 C 0 0 0 0 0 0 2.1000 3.8900 0.0000 C 0 0 0 0 0 0 2.1000 4.8600 0.0000 C 0 0 0 0 0 0 1.2600 5.3400 0.0000 C 0 0 0 0 0 0 0.4200 4.8600 0.0000 C 0 0 0 0 0 0 0.4200 3.8900 0.0000 C 0 0 0 0 0 0 1.2600 0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 O 0 0 0 0 0 0 0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -1.9500 0.0000 C 0 0 0 0 0 0 1.2600 -2.4300 0.0000 C 0 0 0 0 0 0 2.1000 -1.9500 0.0000 C 0 0 0 0 0 0 2.1000 -0.9700 0.0000 C 0 0 0 0 0 0 1.2600 -0.4900 0.0000 C 0 0 0 0 0 0 2.9400 -2.4300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 2 0 15 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (7556) R473030 > (7556) C18H15FN2OS > (7556) 326.394378662109 > (7556) > (7556) 95 > (7556) D > (7556) 6 > (7556) MyriaScreenII > (7556) http://myriascreen.com/ > (7556) n1(c(c(c(n1)C)Sc1ccccc1)C)C(=O)c1ccc(cc1)F > (7556) 3,5-dimethyl-4-phenylthiopyrazolyl 4-fluorophenyl ketone > (7556) 3 > (7556) 4 > (7556) 1 > (7556) -4.98072290420532 > (7556) 4.94107437133789 > (7556) 1 > (7556) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.9800 0.0000 N 0 0 0 0 0 0 0.0000 1.4600 0.0000 C 0 0 0 0 0 0 0.0000 2.4400 0.0000 C 0 0 0 0 0 0 -1.6900 2.4400 0.0000 C 0 0 0 0 0 0 -1.6900 1.4600 0.0000 N 0 0 0 0 0 0 -2.5400 2.9300 0.0000 C 0 0 0 0 0 0 0.8500 2.9300 0.0000 S 0 0 0 0 0 0 0.8500 3.9100 0.0000 C 0 0 0 0 0 0 1.6900 4.4000 0.0000 C 0 0 0 0 0 0 1.6900 5.3700 0.0000 C 0 0 0 0 0 0 0.8500 5.8600 0.0000 C 0 0 0 0 0 0 0.0000 5.3700 0.0000 C 0 0 0 0 0 0 0.0000 4.4000 0.0000 C 0 0 0 0 0 0 0.8500 6.8400 0.0000 N 0 0 0 0 0 0 1.6900 7.3300 0.0000 O 0 0 0 0 0 0 0.0000 7.3300 0.0000 O 0 0 0 0 0 0 0.8500 0.9800 0.0000 C 0 0 0 0 0 0 -0.8500 0.0000 0.0000 S 0 0 0 0 0 0 -1.6900 -0.4900 0.0000 O 0 0 0 0 0 0 0.0000 0.4900 0.0000 O 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -1.4700 0.0000 C 0 0 0 0 0 0 0.8500 -1.9600 0.0000 C 0 0 0 0 0 0 1.6900 -1.4700 0.0000 C 0 0 0 0 0 0 1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 0.8500 0.0000 0.0000 C 0 0 0 0 0 0 2.5400 -1.9600 0.0000 N 0 0 0 0 0 0 3.3800 -1.4700 0.0000 O 0 0 0 0 0 0 2.5400 -2.9300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 2 0 2 17 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 14 16 2 0 18 19 2 0 18 20 2 0 18 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 27 28 2 0 27 29 1 0 M CHG 4 14 1 15 -1 27 1 29 -1 M END > (7557) R473081 > (7557) C17H14N4O6S2 > (7557) 434.453521728516 > (7557) > (7557) 95 > (7557) E > (7557) 6 > (7557) MyriaScreenII > (7557) http://myriascreen.com/ > (7557) n1(c(c(c(n1)C)Sc1ccc(cc1)[N+]([O-])=O)C)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-] > (7557) 1-{[3,5-dimethyl-4-(4-nitrophenylthio)pyrazolyl]sulfonyl}-4-nitrobenzene > (7557) 10 > (7557) 4 > (7557) 1 > (7557) -5.19094276428223 > (7557) 4.72320175170898 > (7557) 6 > (7557) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 -1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 -2.1900 0.0000 N 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 2.1900 0.0000 C 0 0 0 0 0 0 -0.8400 2.6700 0.0000 C 0 0 0 0 0 0 -1.6800 2.1900 0.0000 C 0 0 0 0 0 0 -1.6800 1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 3.6500 0.0000 C 0 0 0 0 0 0 0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 0.8400 -3.1600 0.0000 C 0 0 0 0 0 0 1.6800 -3.6500 0.0000 C 0 0 0 0 0 0 2.5300 -3.1600 0.0000 C 0 0 0 0 0 0 2.5300 -2.1900 0.0000 C 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 3.3700 -3.6500 0.0000 Cl 0 0 0 0 0 0 -2.5300 -2.1900 0.0000 N 0 0 0 0 0 0 -3.3700 -1.7000 0.0000 C 0 0 0 0 0 0 -3.3700 -0.7300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 1 0 2 21 2 0 3 4 1 0 4 5 1 0 4 14 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 21 22 1 0 22 23 2 0 M END > (7558) R473723 > (7558) C18H17ClN4 > (7558) 324.812652587891 > (7558) > (7558) 95 > (7558) F > (7558) 6 > (7558) MyriaScreenII > (7558) http://myriascreen.com/ > (7558) n12c(NC(CC1c1ccc(cc1)C)c1ccc(cc1)Cl)ncn2 > (7558) 5-(4-chlorophenyl)-7-(4-methylphenyl)-4H,5H,6H,7H-1,2,4-triazolo[1,5-a]1,3-dia zaperhydroine > (7558) 4 > (7558) 4 > (7558) 0 > (7558) -4.98979711532593 > (7558) 5.16976356506348 > (7558) 0 > (7558) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.4900 -0.4800 0.0000 S 0 0 0 0 0 0 -3.3200 0.0000 0.0000 C 0 0 0 0 0 0 -3.3200 0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 0.0000 0.0000 C 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 S 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 1.6600 0.0000 0.0000 C 0 0 0 0 0 0 2.4900 -0.4800 0.0000 C 0 0 0 0 0 0 3.3200 0.0000 0.0000 C 0 0 0 0 0 0 3.3200 0.9600 0.0000 C 0 0 0 0 0 0 2.4900 1.4400 0.0000 C 0 0 0 0 0 0 1.6600 0.9600 0.0000 C 0 0 0 0 0 0 -0.8400 -1.4400 0.0000 O 0 0 0 0 0 0 -0.8300 0.4800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 15 2 0 6 16 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 M END > (7559) R473804 > (7559) C11H9NO2S2 > (7559) 251.330001831055 > (7559) > (7559) 95 > (7559) G > (7559) 6 > (7559) MyriaScreenII > (7559) http://myriascreen.com/ > (7559) s1cccc1S(/N=C\c1ccccc1)(=O)=O > (7559) 2-[((1E)-2-phenyl-1-azavinyl)sulfonyl]thiophene > (7559) 3 > (7559) 4 > (7559) 1 > (7559) -4.102614402771 > (7559) 3.390944480896 > (7559) 2 > (7559) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.4400 0.9400 0.0000 C 0 0 0 0 0 0 -2.4400 0.0000 0.0000 C 0 0 0 0 0 0 -1.6300 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8100 0.0000 0.0000 N 0 0 0 0 0 0 -0.8100 0.9400 0.0000 C 0 0 0 0 0 0 0.0000 1.4100 0.0000 O 0 0 0 0 0 0 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 0.8100 0.0000 0.0000 C 0 0 0 0 0 0 1.6300 -0.4700 0.0000 N 0 0 0 0 0 0 2.4400 0.0000 0.0000 C 0 0 0 0 0 0 3.2600 -0.4700 0.0000 S 0 0 0 0 0 0 4.0700 0.0000 0.0000 C 0 0 0 0 0 0 4.0700 0.9400 0.0000 N 0 0 0 0 0 0 2.4400 0.9400 0.0000 N 0 0 0 0 0 0 0.8100 0.9400 0.0000 O 0 0 0 0 0 0 0.0000 -1.4100 0.0000 C 0 0 0 0 0 0 -1.6300 -1.4100 0.0000 O 0 0 0 0 0 0 -3.2600 -0.4700 0.0000 C 0 0 0 0 0 0 -4.0700 0.0000 0.0000 C 0 0 0 0 0 0 -4.0700 0.9400 0.0000 C 0 0 0 0 0 0 -3.2600 1.4100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 17 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 16 1 0 8 9 1 0 8 15 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 13 14 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (7560) R475181 > (7560) C13H10N4O3S > (7560) 302.313568115234 > (7560) > (7560) 95 > (7560) H > (7560) 6 > (7560) MyriaScreenII > (7560) http://myriascreen.com/ > (7560) c12c(C(N(C2=O)C(C(Nc2scnn2)=O)C)=O)cccc1 > (7560) 2-(1,3-dioxobenzo[c]azolin-2-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide > (7560) 7 > (7560) 4 > (7560) 1 > (7560) -2.89656019210815 > (7560) -1.11645364761353 > (7560) 3 > (7560) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -3.7200 0.9900 0.0000 C 0 0 0 0 0 0 -4.6900 1.2100 0.0000 N 0 0 0 0 0 0 -4.7900 2.2000 0.0000 C 0 0 0 0 0 0 -3.8600 2.6000 0.0000 N 0 0 0 0 0 0 -3.2000 1.8500 0.0000 N 0 0 0 0 0 0 -3.2200 0.1200 0.0000 C 0 0 0 0 0 0 -3.7200 -0.7300 0.0000 O 0 0 0 0 0 0 -2.2100 0.1200 0.0000 N 0 0 0 0 0 0 -1.7100 -0.7400 0.0000 C 0 0 0 0 0 0 -0.7200 -0.7400 0.0000 C 0 0 0 0 0 0 -0.2200 -1.6100 0.0000 O 0 0 0 0 0 0 0.7800 -1.6100 0.0000 C 0 0 0 0 0 0 1.3000 -2.4800 0.0000 C 0 0 0 0 0 0 2.2900 -2.4800 0.0000 C 0 0 0 0 0 0 2.7900 -1.6100 0.0000 C 0 0 0 0 0 0 3.7800 -1.6100 0.0000 C 0 0 0 0 0 0 4.7900 -1.6100 0.0000 C 0 0 0 0 0 0 3.7800 -2.6000 0.0000 C 0 0 0 0 0 0 3.7800 -0.6200 0.0000 C 0 0 0 0 0 0 2.2900 -0.7400 0.0000 C 0 0 0 0 0 0 1.2800 -0.7400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 6 1 0 2 3 2 0 3 4 1 0 4 5 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 21 2 0 13 14 2 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 1 0 16 18 1 0 16 19 1 0 20 21 1 0 M END > (7561) ST066935 > (7561) C15H20N4O2 > (7561) 288.349548339844 > (7561) > (7561) 95 > (7561) A > (7561) 7 > (7561) MyriaScreenII > (7561) http://myriascreen.com/ > (7561) c1(nc[nH]n1)C(=O)NCCOc1ccc(C(C)(C)C)cc1 > (7561) 1H-1,2,4-triazol-3-yl-N-{2-[4-(tert-butyl)phenoxy]ethyl}carboxamide > (7561) 6 > (7561) 4 > (7561) 4 > (7561) -3.92437410354614 > (7561) 2.68338227272034 > (7561) 2 > (7561) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 2.1800 -1.2500 0.0000 C 0 0 0 0 0 0 2.1800 -0.2400 0.0000 C 0 0 0 0 0 0 3.0400 0.2600 0.0000 O 0 0 0 0 0 0 1.3200 0.2600 0.0000 N 0 0 0 0 0 0 0.4400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.2600 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2400 0.0000 O 0 0 0 0 0 0 -2.1600 0.2900 0.0000 C 0 0 0 0 0 0 -2.1600 1.2900 0.0000 C 0 0 0 0 0 0 -3.0100 1.8000 0.0000 C 0 0 0 0 0 0 -3.0000 2.7800 0.0000 O 0 0 0 0 0 0 -2.1500 3.2500 0.0000 C 0 0 0 0 0 0 -3.9000 1.2900 0.0000 C 0 0 0 0 0 0 -3.9000 0.2900 0.0000 C 0 0 0 0 0 0 -3.0100 -0.2100 0.0000 C 0 0 0 0 0 0 3.0400 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 F 0 0 0 0 0 0 3.0200 -2.7500 0.0000 C 0 0 0 0 0 0 2.1600 -3.2500 0.0000 C 0 0 0 0 0 0 1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 21 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 15 2 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 2 0 14 15 1 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (7562) ST066957 > (7562) C16H16FNO3 > (7562) 289.306396484375 > (7562) > (7562) 95 > (7562) B > (7562) 7 > (7562) MyriaScreenII > (7562) http://myriascreen.com/ > (7562) c1(C(=O)NCCOc2cc(OC)ccc2)c(F)cccc1 > (7562) (2-fluorophenyl)-N-[2-(3-methoxyphenoxy)ethyl]carboxamide > (7562) 4 > (7562) 4 > (7562) 6 > (7562) -4.35318899154663 > (7562) 3.84333300590515 > (7562) 3 > (7562) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 3.0400 -1.7100 0.0000 C 0 0 0 0 0 0 3.5000 -0.8200 0.0000 C 0 0 0 0 0 0 4.5700 -0.8300 0.0000 O 0 0 0 0 0 0 3.0100 -0.0200 0.0000 N 0 0 0 0 0 0 2.0000 -0.0200 0.0000 C 0 0 0 0 0 0 1.4600 0.8100 0.0000 C 0 0 0 0 0 0 0.4300 0.8200 0.0000 O 0 0 0 0 0 0 -0.0900 1.6700 0.0000 C 0 0 0 0 0 0 -1.0900 1.6700 0.0000 C 0 0 0 0 0 0 -1.6200 0.8400 0.0000 C 0 0 0 0 0 0 -2.5900 0.8500 0.0000 C 0 0 0 0 0 0 -3.0800 -0.0400 0.0000 C 0 0 0 0 0 0 -4.0400 -0.0400 0.0000 C 0 0 0 0 0 0 -4.5700 0.8900 0.0000 C 0 0 0 0 0 0 -4.0700 1.7200 0.0000 C 0 0 0 0 0 0 -3.0900 1.7200 0.0000 C 0 0 0 0 0 0 -1.6100 2.5300 0.0000 C 0 0 0 0 0 0 -1.1000 3.4400 0.0000 C 0 0 0 0 0 0 -0.1300 3.4400 0.0000 C 0 0 0 0 0 0 0.3800 2.5600 0.0000 C 0 0 0 0 0 0 3.5600 -2.5300 0.0000 C 0 0 0 0 0 0 4.5500 -2.5400 0.0000 I 0 0 0 0 0 0 3.0800 -3.4200 0.0000 C 0 0 0 0 0 0 2.0900 -3.4400 0.0000 C 0 0 0 0 0 0 1.5500 -2.5900 0.0000 C 0 0 0 0 0 0 2.0500 -1.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 26 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 20 1 0 9 10 1 0 9 17 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 M END > (7563) ST066958 > (7563) C22H20INO2 > (7563) 457.310821533203 > (7563) > (7563) 95 > (7563) C > (7563) 7 > (7563) MyriaScreenII > (7563) http://myriascreen.com/ > (7563) c1(C(=O)NCCOc2c(Cc3ccccc3)cccc2)c(I)cccc1 > (7563) (2-iodophenyl)-N-{2-[2-benzylphenoxy]ethyl}carboxamide > (7563) 3 > (7563) 3 > (7563) 6 > (7563) -5.89321374893188 > (7563) 7.01340579986572 > (7563) 2 > (7563) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -1.2700 0.1500 0.0000 N 0 0 0 0 0 0 -2.2000 -0.1800 0.0000 C 0 0 0 0 0 0 -2.8100 0.6100 0.0000 N 0 0 0 0 0 0 -2.2500 1.4400 0.0000 N 0 0 0 0 0 0 -1.3100 1.1600 0.0000 C 0 0 0 0 0 0 -0.5100 1.8100 0.0000 S 0 0 0 0 0 0 0.4300 1.4400 0.0000 C 0 0 0 0 0 0 1.2100 2.0700 0.0000 C 0 0 0 0 0 0 2.1400 1.7300 0.0000 C 0 0 0 0 0 0 2.5000 0.8100 0.0000 S 0 0 0 0 0 0 3.4800 0.8700 0.0000 C 0 0 0 0 0 0 3.7400 1.8300 0.0000 C 0 0 0 0 0 0 2.9100 2.3600 0.0000 C 0 0 0 0 0 0 1.0300 3.0600 0.0000 O 0 0 0 0 0 0 -2.4900 -1.1300 0.0000 C 0 0 0 0 0 0 -3.4600 -1.3600 0.0000 C 0 0 0 0 0 0 -3.7400 -2.3400 0.0000 C 0 0 0 0 0 0 -3.0500 -3.0600 0.0000 C 0 0 0 0 0 0 -2.0800 -2.8200 0.0000 C 0 0 0 0 0 0 -1.7900 -1.8600 0.0000 C 0 0 0 0 0 0 -0.4500 -0.4000 0.0000 C 0 0 0 0 0 0 -0.5200 -1.4000 0.0000 C 0 0 0 0 0 0 0.3000 -1.9700 0.0000 C 0 0 0 0 0 0 1.2100 -1.5300 0.0000 C 0 0 0 0 0 0 1.2900 -0.5300 0.0000 C 0 0 0 0 0 0 0.4600 0.0300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (7564) ST066965 > (7564) C20H15N3OS2 > (7564) 377.49072265625 > (7564) > (7564) 95 > (7564) D > (7564) 7 > (7564) MyriaScreenII > (7564) http://myriascreen.com/ > (7564) n1(c(nnc1SCC(c1sccc1)=O)c1ccccc1)c1ccccc1 > (7564) 2-(4,5-diphenyl(1,2,4-triazol-3-ylthio))-1-(2-thienyl)ethan-1-one > (7564) 4 > (7564) 4 > (7564) 4 > (7564) -5.21507263183594 > (7564) 4.77468490600586 > (7564) 1 > (7564) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.4400 -0.2200 0.0000 C 0 0 0 0 0 0 0.4400 -1.2600 0.0000 C 0 0 0 0 0 0 1.2800 -1.7600 0.0000 C 0 0 0 0 0 0 1.2800 -2.7400 0.0000 C 0 0 0 0 0 0 0.4400 -3.2400 0.0000 C 0 0 0 0 0 0 -0.4400 -2.7400 0.0000 C 0 0 0 0 0 0 -0.4400 -1.7600 0.0000 C 0 0 0 0 0 0 2.1600 -3.2400 0.0000 C 0 0 0 0 0 0 3.0400 -2.7400 0.0000 C 0 0 0 0 0 0 3.0400 -1.7600 0.0000 C 0 0 0 0 0 0 2.1600 -1.2600 0.0000 C 0 0 0 0 0 0 -0.4400 0.2800 0.0000 N 0 0 0 0 0 0 -0.4400 1.2600 0.0000 C 0 0 0 0 0 0 -1.2800 1.7600 0.0000 C 0 0 0 0 0 0 -2.1600 1.2600 0.0000 C 0 0 0 0 0 0 -3.0400 1.7600 0.0000 N 0 0 0 0 0 0 -3.0400 2.7400 0.0000 C 0 0 0 0 0 0 -2.1600 3.2400 0.0000 C 0 0 0 0 0 0 -1.2800 2.7400 0.0000 C 0 0 0 0 0 0 1.3200 0.2800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 20 2 0 2 3 1 0 2 7 2 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (7565) ST066982 > (7565) C17H14N2O > (7565) 262.31103515625 > (7565) > (7565) 95 > (7565) E > (7565) 7 > (7565) MyriaScreenII > (7565) http://myriascreen.com/ > (7565) C(c1c2c(cccc2)ccc1)(NCc1cnccc1)=O > (7565) naphthyl-N-(3-pyridylmethyl)carboxamide > (7565) 3 > (7565) 4 > (7565) 3 > (7565) -4.18933916091919 > (7565) 3.07538890838623 > (7565) 1 > (7565) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.3000 1.6800 0.0000 C 0 0 0 0 0 0 -0.0200 0.7200 0.0000 N 0 0 0 0 0 0 0.9400 0.5000 0.0000 C 0 0 0 0 0 0 1.2500 -0.4500 0.0000 C 0 0 0 0 0 0 0.5600 -1.1700 0.0000 O 0 0 0 0 0 0 0.8300 -2.1300 0.0000 C 0 0 0 0 0 0 0.1600 -2.8500 0.0000 C 0 0 0 0 0 0 1.8000 -2.3500 0.0000 C 0 0 0 0 0 0 2.2300 -0.6800 0.0000 C 0 0 0 0 0 0 2.9000 0.0500 0.0000 C 0 0 0 0 0 0 2.6200 1.0200 0.0000 C 0 0 0 0 0 0 1.6300 1.2300 0.0000 C 0 0 0 0 0 0 -1.2700 1.9200 0.0000 C 0 0 0 0 0 0 -2.0800 1.2900 0.0000 S 0 0 0 0 0 0 -2.9000 1.8600 0.0000 C 0 0 0 0 0 0 -2.6100 2.8500 0.0000 C 0 0 0 0 0 0 -1.6100 2.8500 0.0000 C 0 0 0 0 0 0 0.4000 2.3700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 18 2 0 2 3 1 0 3 4 2 0 3 12 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (7566) ST066986 > (7566) C14H15NO2S > (7566) 261.344635009766 > (7566) > (7566) 95 > (7566) F > (7566) 7 > (7566) MyriaScreenII > (7566) http://myriascreen.com/ > (7566) C(Nc1c(OC(C)C)cccc1)(c1sccc1)=O > (7566) N-[2-(methylethoxy)phenyl]-2-thienylcarboxamide > (7566) 3 > (7566) 4 > (7566) 3 > (7566) -4.21621608734131 > (7566) 3.78577280044556 > (7566) 2 > (7566) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.5100 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 N 0 0 0 0 0 0 0.8600 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5200 0.0000 C 0 0 0 0 0 0 1.7300 -0.4900 0.0000 F 0 0 0 0 0 0 2.5900 1.0000 0.0000 C 0 0 0 0 0 0 2.5900 2.0100 0.0000 C 0 0 0 0 0 0 1.7300 2.5100 0.0000 C 0 0 0 0 0 0 0.8600 2.0100 0.0000 C 0 0 0 0 0 0 -0.8600 -0.9900 0.0000 C 0 0 0 0 0 0 -0.8600 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7100 -2.5100 0.0000 N 0 0 0 0 0 0 -2.5900 -2.0000 0.0000 C 0 0 0 0 0 0 -2.5900 -0.9900 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5100 0.0000 C 0 0 0 0 0 0 0.8600 -0.9900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 16 2 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (7567) ST066992 > (7567) C12H9FN2O > (7567) 216.214736938477 > (7567) > (7567) 95 > (7567) G > (7567) 7 > (7567) MyriaScreenII > (7567) http://myriascreen.com/ > (7567) C(Nc1c(F)cccc1)(c1cnccc1)=O > (7567) N-(2-fluorophenyl)-3-pyridylcarboxamide > (7567) 3 > (7567) 4 > (7567) 1 > (7567) -3.33719372749329 > (7567) 1.65821635723114 > (7567) 1 > (7567) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.5500 -0.3900 0.0000 N 0 0 0 0 0 0 0.5400 0.6000 0.0000 C 0 0 0 0 0 0 1.4100 1.1000 0.0000 C 0 0 0 0 0 0 2.3600 0.7900 0.0000 S 0 0 0 0 0 0 2.9400 1.6000 0.0000 C 0 0 0 0 0 0 2.3500 2.4100 0.0000 C 0 0 0 0 0 0 1.4100 2.1100 0.0000 C 0 0 0 0 0 0 -0.3100 1.1000 0.0000 O 0 0 0 0 0 0 -0.3100 -0.9000 0.0000 C 0 0 0 0 0 0 -0.3100 -1.9000 0.0000 C 0 0 0 0 0 0 -1.1800 -2.4100 0.0000 C 0 0 0 0 0 0 -2.0500 -1.9000 0.0000 C 0 0 0 0 0 0 -2.0500 -0.9200 0.0000 C 0 0 0 0 0 0 -1.1800 -0.4100 0.0000 C 0 0 0 0 0 0 -1.1800 0.5800 0.0000 C 0 0 0 0 0 0 -2.9400 -2.3900 0.0000 C 0 0 0 0 0 0 0.5500 -2.4100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 1 0 2 8 2 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 2 0 6 7 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 17 1 0 11 12 2 0 12 13 1 0 12 16 1 0 13 14 2 0 14 15 1 0 M END > (7568) ST067002 > (7568) C14H15NOS > (7568) 245.345245361328 > (7568) > (7568) 95 > (7568) H > (7568) 7 > (7568) MyriaScreenII > (7568) http://myriascreen.com/ > (7568) N(C(c1sccc1)=O)c1c(cc(cc1C)C)C > (7568) 2-thienyl-N-(2,4,6-trimethylphenyl)carboxamide > (7568) 2 > (7568) 4 > (7568) 1 > (7568) -4.29622411727905 > (7568) 4.13955354690552 > (7568) 1 > (7568) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.4100 -0.2900 0.0000 N 0 0 0 0 0 0 -2.2800 -0.7900 0.0000 C 0 0 0 0 0 0 -3.2200 -0.4900 0.0000 N 0 0 0 0 0 0 -3.8000 -1.2900 0.0000 C 0 0 0 0 0 0 -3.2200 -2.0900 0.0000 C 0 0 0 0 0 0 -2.2800 -1.7900 0.0000 S 0 0 0 0 0 0 -0.5400 -0.7900 0.0000 C 0 0 0 0 0 0 0.3300 -0.2900 0.0000 C 0 0 0 0 0 0 1.2000 -0.7900 0.0000 C 0 0 0 0 0 0 2.0600 -0.2900 0.0000 C 0 0 0 0 0 0 2.0600 0.7200 0.0000 C 0 0 0 0 0 0 2.9300 1.2200 0.0000 C 0 0 0 0 0 0 3.4400 0.3500 0.0000 C 0 0 0 0 0 0 3.8000 1.7300 0.0000 C 0 0 0 0 0 0 2.4100 2.0900 0.0000 C 0 0 0 0 0 0 1.2000 1.2000 0.0000 C 0 0 0 0 0 0 0.3300 0.7200 0.0000 C 0 0 0 0 0 0 -0.5400 -1.7900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 7 18 2 0 8 9 2 0 8 17 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 16 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 2 0 M END > (7569) ST067004 > (7569) C14H16N2OS > (7569) 260.359924316406 > (7569) > (7569) 95 > (7569) A > (7569) 8 > (7569) MyriaScreenII > (7569) http://myriascreen.com/ > (7569) N(c1nccs1)C(c1ccc(C(C)(C)C)cc1)=O > (7569) [4-(tert-butyl)phenyl]-N-(1,3-thiazol-2-yl)carboxamide > (7569) 3 > (7569) 4 > (7569) 0 > (7569) -4.28143930435181 > (7569) 3.78247547149658 > (7569) 1 > (7569) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.7600 0.0000 N 0 0 0 0 0 0 0.8700 1.2700 0.0000 C 0 0 0 0 0 0 0.8700 2.2500 0.0000 O 0 0 0 0 0 0 0.0100 0.7600 0.0000 C 0 0 0 0 0 0 0.0100 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.7600 0.0000 C 0 0 0 0 0 0 -1.7200 -0.2500 0.0000 C 0 0 0 0 0 0 -2.5900 -0.7600 0.0000 C 0 0 0 0 0 0 -2.5900 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7200 -2.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -1.7500 0.0000 C 0 0 0 0 0 0 0.9900 -0.9100 0.0000 N 0 0 0 0 0 0 1.3900 -1.8300 0.0000 C 0 0 0 0 0 0 2.3800 -1.7300 0.0000 C 0 0 0 0 0 0 2.5900 -0.7400 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 16 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (7570) ST067005 > (7570) C12H12N2OS > (7570) 232.306167602539 > (7570) > (7570) 95 > (7570) B > (7570) 8 > (7570) MyriaScreenII > (7570) http://myriascreen.com/ > (7570) c1(NC(=O)CCc2ccccc2)nccs1 > (7570) 3-phenyl-N-(1,3-thiazol-2-yl)propanamide > (7570) 3 > (7570) 4 > (7570) 2 > (7570) -3.72931456565857 > (7570) 2.46874499320984 > (7570) 1 > (7570) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.4400 -0.2500 0.0000 C 0 0 0 0 0 0 1.3100 0.2300 0.0000 C 0 0 0 0 0 0 1.3200 1.2200 0.0000 C 0 0 0 0 0 0 0.4600 1.7500 0.0000 F 0 0 0 0 0 0 2.1900 1.7300 0.0000 C 0 0 0 0 0 0 3.0500 1.2200 0.0000 C 0 0 0 0 0 0 3.0300 0.2200 0.0000 C 0 0 0 0 0 0 2.1700 -0.2700 0.0000 C 0 0 0 0 0 0 -0.4400 0.2500 0.0000 N 0 0 0 0 0 0 -1.3200 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3200 -1.2400 0.0000 C 0 0 0 0 0 0 -2.1900 -1.7500 0.0000 N 0 0 0 0 0 0 -3.0500 -1.2400 0.0000 C 0 0 0 0 0 0 -3.0500 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1900 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 16 2 0 2 3 1 0 2 8 2 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (7571) ST067006 > (7571) C12H9FN2O > (7571) 216.214736938477 > (7571) > (7571) 95 > (7571) C > (7571) 8 > (7571) MyriaScreenII > (7571) http://myriascreen.com/ > (7571) C(c1c(F)cccc1)(Nc1cnccc1)=O > (7571) (2-fluorophenyl)-N-(3-pyridyl)carboxamide > (7571) 3 > (7571) 4 > (7571) 1 > (7571) -3.3994357585907 > (7571) 1.86112153530121 > (7571) 1 > (7571) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 1.2900 0.7400 0.0000 N 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 3.0400 0.7400 0.0000 C 0 0 0 0 0 0 3.0400 -0.2400 0.0000 N 0 0 0 0 0 0 3.9100 -0.7500 0.0000 C 0 0 0 0 0 0 4.7800 -0.2400 0.0000 C 0 0 0 0 0 0 4.7800 0.7400 0.0000 C 0 0 0 0 0 0 3.9100 1.2500 0.0000 C 0 0 0 0 0 0 -0.4500 0.7400 0.0000 C 0 0 0 0 0 0 -0.4500 -0.2700 0.0000 C 0 0 0 0 0 0 -1.2900 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2700 0.0000 C 0 0 0 0 0 0 -2.1700 0.7400 0.0000 C 0 0 0 0 0 0 -1.2900 1.2500 0.0000 C 0 0 0 0 0 0 -3.0400 -0.7700 0.0000 C 0 0 0 0 0 0 -3.9100 -0.2700 0.0000 C 0 0 0 0 0 0 -4.7800 -0.7700 0.0000 C 0 0 0 0 0 0 -4.7800 -1.7600 0.0000 C 0 0 0 0 0 0 -3.8900 -2.2600 0.0000 C 0 0 0 0 0 0 -3.0400 -1.7600 0.0000 C 0 0 0 0 0 0 0.4300 2.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 22 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (7572) ST067009 > (7572) C19H22N2O > (7572) 294.396545410156 > (7572) > (7572) 95 > (7572) D > (7572) 8 > (7572) MyriaScreenII > (7572) http://myriascreen.com/ > (7572) C(NCc1ncccc1)(c1ccc(cc1)C1CCCCC1)=O > (7572) (4-cyclohexylphenyl)-N-(2-pyridylmethyl)carboxamide > (7572) 3 > (7572) 4 > (7572) 2 > (7572) -4.71749210357666 > (7572) 4.36893939971924 > (7572) 1 > (7572) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -2.0000 0.4500 0.0000 C 0 0 0 0 0 0 -1.0100 0.4500 0.0000 N 0 0 0 0 0 0 -0.5100 1.3100 0.0000 C 0 0 0 0 0 0 -0.9800 2.1900 0.0000 O 0 0 0 0 0 0 0.5100 1.2900 0.0000 C 0 0 0 0 0 0 1.0200 2.1600 0.0000 C 0 0 0 0 0 0 2.0300 2.1600 0.0000 C 0 0 0 0 0 0 2.5200 1.2900 0.0000 N 0 0 0 0 0 0 2.0200 0.4300 0.0000 C 0 0 0 0 0 0 2.5200 -0.4400 0.0000 C 0 0 0 0 0 0 2.0000 -1.3000 0.0000 C 0 0 0 0 0 0 2.5000 -2.1700 0.0000 C 0 0 0 0 0 0 3.5000 -2.1700 0.0000 C 0 0 0 0 0 0 4.0000 -1.3000 0.0000 C 0 0 0 0 0 0 3.5100 -0.4400 0.0000 C 0 0 0 0 0 0 4.0000 -3.0300 0.0000 C 0 0 0 0 0 0 2.5300 3.0300 0.0000 O 0 0 0 0 0 0 -2.5100 1.3200 0.0000 C 0 0 0 0 0 0 -3.5000 1.3200 0.0000 C 0 0 0 0 0 0 -4.0000 0.4600 0.0000 C 0 0 0 0 0 0 -3.5000 -0.4100 0.0000 C 0 0 0 0 0 0 -2.5000 -0.4000 0.0000 C 0 0 0 0 0 0 -1.9900 -1.2800 0.0000 C 0 0 0 0 0 0 -4.0000 2.1900 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 22 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 17 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (7573) ST067025 > (7573) C19H21ClN2O2 > (7573) 344.840728759766 > (7573) > (7573) 95 > (7573) E > (7573) 8 > (7573) MyriaScreenII > (7573) http://myriascreen.com/ > (7573) c1(NC(=O)CCC(NCc2ccc(cc2)C)=O)cc(Cl)ccc1C > (7573) N-(5-chloro-2-methylphenyl)-N'-[(4-methylphenyl)methyl]butane-1,4-diamide > (7573) 4 > (7573) 4 > (7573) 4 > (7573) -4.61732339859009 > (7573) 3.92087435722351 > (7573) 2 > (7573) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 21 0 0 0 0 0 0 0 0999 V2000 -2.1200 -1.6000 0.0000 C 0 0 0 0 0 0 -2.4800 -0.6500 0.0000 N 0 0 0 0 0 0 -1.8500 0.1100 0.0000 C 0 0 0 0 0 0 -0.8400 0.0000 0.0000 C 0 0 0 0 0 0 -0.2600 0.7900 0.0000 C 0 0 0 0 0 0 -0.6500 1.7100 0.0000 C 0 0 0 0 0 0 -0.0400 2.5200 0.0000 C 0 0 0 0 0 0 -0.4400 3.4700 0.0000 O 0 0 0 0 0 0 0.9400 2.5200 0.0000 N 0 0 0 0 0 0 1.5400 3.3400 0.0000 C 0 0 0 0 0 0 2.5300 3.2700 0.0000 C 0 0 0 0 0 0 3.0900 4.1000 0.0000 C 0 0 0 0 0 0 4.0900 4.0500 0.0000 C 0 0 0 0 0 0 -1.6300 1.8400 0.0000 C 0 0 0 0 0 0 -2.2100 1.0300 0.0000 C 0 0 0 0 0 0 -1.1400 -1.7400 0.0000 O 0 0 0 0 0 0 -2.7400 -2.3600 0.0000 C 0 0 0 0 0 0 -2.3500 -3.3100 0.0000 C 0 0 0 0 0 0 -2.9700 -4.1000 0.0000 C 0 0 0 0 0 0 -3.7300 -2.2300 0.0000 C 0 0 0 0 0 0 -4.0900 -1.3000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 17 1 0 2 3 1 0 3 4 1 0 3 15 2 0 4 5 2 0 5 6 1 0 6 7 1 0 6 14 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 17 18 1 0 17 20 1 0 18 19 1 0 20 21 1 0 M END > (7574) ST067057 > (7574) C17H26N2O2 > (7574) 290.405731201172 > (7574) > (7574) 95 > (7574) F > (7574) 8 > (7574) MyriaScreenII > (7574) http://myriascreen.com/ > (7574) C(Nc1ccc(C(=O)NCCCC)cc1)(=O)C(CC)CC > (7574) N-[4-(N-butylcarbamoyl)phenyl]-2-ethylbutanamide > (7574) 4 > (7574) 4 > (7574) 6 > (7574) -4.69870138168335 > (7574) 4.82860374450684 > (7574) 2 > (7574) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.2600 -1.0100 0.0000 N 0 0 0 0 0 0 -0.4500 -1.5800 0.0000 C 0 0 0 0 0 0 0.3700 -1.0300 0.0000 C 0 0 0 0 0 0 0.0800 -0.0500 0.0000 C 0 0 0 0 0 0 -0.9300 -0.1100 0.0000 C 0 0 0 0 0 0 0.6600 0.7800 0.0000 C 0 0 0 0 0 0 1.6600 0.7800 0.0000 N 0 0 0 0 0 0 2.1900 1.6300 0.0000 C 0 0 0 0 0 0 3.1900 1.6100 0.0000 C 0 0 0 0 0 0 3.6600 0.7800 0.0000 C 0 0 0 0 0 0 3.1700 -0.0900 0.0000 Cl 0 0 0 0 0 0 4.6500 0.7600 0.0000 C 0 0 0 0 0 0 5.2000 1.6000 0.0000 C 0 0 0 0 0 0 4.7000 2.4700 0.0000 C 0 0 0 0 0 0 3.7000 2.5000 0.0000 C 0 0 0 0 0 0 0.2500 1.7200 0.0000 O 0 0 0 0 0 0 -0.4100 -2.3100 0.0000 O 0 0 0 0 0 0 -2.1400 -1.2300 0.0000 C 0 0 0 0 0 0 -2.9200 -0.4900 0.0000 C 0 0 0 0 0 0 -3.9300 -0.7200 0.0000 C 0 0 0 0 0 0 -4.1800 -1.7900 0.0000 C 0 0 0 0 0 0 -3.4600 -2.5000 0.0000 C 0 0 0 0 0 0 -2.4000 -2.2200 0.0000 C 0 0 0 0 0 0 -5.2000 -2.0200 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 16 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (7575) ST067097 > (7575) C18H16ClFN2O2 > (7575) 346.788421630859 > (7575) > (7575) 95 > (7575) G > (7575) 8 > (7575) MyriaScreenII > (7575) http://myriascreen.com/ > (7575) N1(C(CC(C1)C(NCc1c(Cl)cccc1)=O)=O)c1ccc(cc1)F > (7575) N-[(2-chlorophenyl)methyl][1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carboxamide > (7575) 4 > (7575) 4 > (7575) 3 > (7575) -4.69116735458374 > (7575) 4.13268566131592 > (7575) 2 > (7575) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.4000 0.5900 0.0000 N 0 0 0 0 0 0 0.4900 0.1900 0.0000 N 0 0 0 0 0 0 0.5900 -0.8000 0.0000 N 0 0 0 0 0 0 1.5700 -1.0200 0.0000 N 0 0 0 0 0 0 2.0700 -0.1500 0.0000 C 0 0 0 0 0 0 2.9100 0.3800 0.0000 C 0 0 0 0 0 0 3.9000 0.2400 0.0000 C 0 0 0 0 0 0 4.5200 1.0400 0.0000 C 0 0 0 0 0 0 4.1400 1.9600 0.0000 C 0 0 0 0 0 0 3.1500 2.0900 0.0000 C 0 0 0 0 0 0 2.5300 1.3000 0.0000 C 0 0 0 0 0 0 -0.3800 0.6800 0.0000 C 0 0 0 0 0 0 -1.2500 0.1800 0.0000 C 0 0 0 0 0 0 -2.1200 0.6800 0.0000 N 0 0 0 0 0 0 -2.9800 0.1700 0.0000 C 0 0 0 0 0 0 -2.9800 -0.8200 0.0000 C 0 0 0 0 0 0 -3.9300 -1.1400 0.0000 N 0 0 0 0 0 0 -4.5200 -0.3300 0.0000 N 0 0 0 0 0 0 -3.9300 0.4800 0.0000 C 0 0 0 0 0 0 -4.2400 -2.0900 0.0000 C 0 0 0 0 0 0 -2.1600 -1.4100 0.0000 C 0 0 0 0 0 0 -1.2500 -0.8200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 13 14 1 0 13 22 2 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (7576) ST067287 > (7576) C14H15N7O > (7576) 297.319671630859 > (7576) > (7576) 95 > (7576) H > (7576) 8 > (7576) MyriaScreenII > (7576) http://myriascreen.com/ > (7576) n1n(nnc1c1ccccc1)CC(Nc1c(n(C)nc1)C)=O > (7576) N-(1,5-dimethylpyrazol-4-yl)-2-(5-phenyl(1,2,3,4-tetraazol-2-yl))acetamide > (7576) 8 > (7576) 4 > (7576) 2 > (7576) -3.64732432365417 > (7576) 1.23902797698975 > (7576) 1 > (7576) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 3.4300 2.5900 0.0000 C 0 0 0 0 0 0 4.0200 3.4100 0.0000 N 0 0 0 0 0 0 4.9900 3.1000 0.0000 N 0 0 0 0 0 0 4.9900 2.0900 0.0000 C 0 0 0 0 0 0 4.0200 1.7700 0.0000 C 0 0 0 0 0 0 3.5200 0.8900 0.0000 Cl 0 0 0 0 0 0 3.5100 4.2900 0.0000 C 0 0 0 0 0 0 2.5000 4.2800 0.0000 C 0 0 0 0 0 0 2.4200 2.5800 0.0000 C 0 0 0 0 0 0 1.9100 1.7100 0.0000 N 0 0 0 0 0 0 0.9400 1.7100 0.0000 C 0 0 0 0 0 0 0.5700 0.9000 0.0000 C 0 0 0 0 0 0 -0.3900 0.6900 0.0000 N 0 0 0 0 0 0 -0.5100 -0.3400 0.0000 N 0 0 0 0 0 0 0.3800 -0.7000 0.0000 C 0 0 0 0 0 0 1.0700 0.0100 0.0000 C 0 0 0 0 0 0 -1.3600 -0.8000 0.0000 C 0 0 0 0 0 0 -2.2000 -0.3200 0.0000 O 0 0 0 0 0 0 -3.0800 -0.8100 0.0000 C 0 0 0 0 0 0 -3.1100 -1.8300 0.0000 C 0 0 0 0 0 0 -3.9900 -2.3200 0.0000 C 0 0 0 0 0 0 -3.9900 -3.3100 0.0000 C 0 0 0 0 0 0 -3.0000 -3.3100 0.0000 F 0 0 0 0 0 0 -4.9900 -3.3100 0.0000 F 0 0 0 0 0 0 -4.0000 -4.2900 0.0000 F 0 0 0 0 0 0 -4.8600 -1.8000 0.0000 C 0 0 0 0 0 0 -4.8400 -0.7800 0.0000 C 0 0 0 0 0 0 -3.9600 -0.2900 0.0000 C 0 0 0 0 0 0 0.3500 2.5200 0.0000 O 0 0 0 0 0 0 2.4200 0.8300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 5 6 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 30 1 0 11 12 1 0 11 29 2 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 28 2 0 20 21 2 0 21 22 1 0 21 26 1 0 22 23 1 0 22 24 1 0 22 25 1 0 26 27 2 0 27 28 1 0 M END > (7577) ST067475 > (7577) C19H19ClF3N5O2 > (7577) 441.840270996094 > (7577) > (7577) 95 > (7577) A > (7577) 9 > (7577) MyriaScreenII > (7577) http://myriascreen.com/ > (7577) c1(n(ncc1Cl)CC)CN(C(c1nn(COc2cc(C(F)(F)F)ccc2)cc1)=O)C > (7577) N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl(1-{[3-(trifluoromethyl)pheno xy]methyl}pyrazol-3-yl)carboxamide > (7577) 7 > (7577) 4 > (7577) 7 > (7577) -5.33757305145264 > (7577) 5.13870429992676 > (7577) 2 > (7577) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.7100 -2.2200 0.0000 N 0 0 0 0 0 0 -2.1000 -1.2900 0.0000 N 0 0 0 0 0 0 -3.1100 -1.3800 0.0000 C 0 0 0 0 0 0 -3.3200 -2.3600 0.0000 C 0 0 0 0 0 0 -2.4600 -2.8700 0.0000 C 0 0 0 0 0 0 -2.3600 -3.8600 0.0000 C 0 0 0 0 0 0 -1.6000 -0.4400 0.0000 C 0 0 0 0 0 0 -0.6000 -0.4000 0.0000 C 0 0 0 0 0 0 -0.0900 0.4700 0.0000 C 0 0 0 0 0 0 -0.6000 1.3400 0.0000 O 0 0 0 0 0 0 1.4600 0.4700 0.0000 N 0 0 0 0 0 0 2.0400 1.2300 0.0000 C 0 0 0 0 0 0 1.6700 2.1000 0.0000 C 0 0 0 0 0 0 2.2500 2.8600 0.0000 C 0 0 0 0 0 0 1.8800 3.7300 0.0000 C 0 0 0 0 0 0 0.9400 3.8600 0.0000 C 0 0 0 0 0 0 0.3600 3.1000 0.0000 C 0 0 0 0 0 0 0.7200 2.2300 0.0000 C 0 0 0 0 0 0 2.9800 1.1100 0.0000 C 0 0 0 0 0 0 3.3200 0.3100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 19 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 1 0 M END > (7578) ST067704 > (7578) C16H21N3O > (7578) 271.362365722656 > (7578) > (7578) 95 > (7578) B > (7578) 9 > (7578) MyriaScreenII > (7578) http://myriascreen.com/ > (7578) n1c(ccn1CCC(=O)NC(c1ccccc1)CC)C > (7578) 3-(3-methylpyrazolyl)-N-(phenylpropyl)propanamide > (7578) 4 > (7578) 4 > (7578) 5 > (7578) -4.43469476699829 > (7578) 3.95680975914001 > (7578) 1 > (7578) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.4700 -0.5300 0.0000 C 0 0 0 0 0 0 -2.5400 -0.1500 0.0000 C 0 0 0 0 0 0 -2.4000 0.8500 0.0000 N 0 0 0 0 0 0 -1.4400 1.2300 0.0000 C 0 0 0 0 0 0 -0.5900 0.7000 0.0000 C 0 0 0 0 0 0 0.1500 1.3600 0.0000 N 0 0 0 0 0 0 -0.2300 2.2800 0.0000 N 0 0 0 0 0 0 -1.2100 2.1900 0.0000 C 0 0 0 0 0 0 1.0800 1.0300 0.0000 C 0 0 0 0 0 0 1.2800 0.0300 0.0000 O 0 0 0 0 0 0 2.2300 -0.3100 0.0000 C 0 0 0 0 0 0 2.9800 0.3400 0.0000 C 0 0 0 0 0 0 3.9300 0.0000 0.0000 C 0 0 0 0 0 0 4.1000 -0.9900 0.0000 C 0 0 0 0 0 0 5.0600 -1.3200 0.0000 Cl 0 0 0 0 0 0 3.2900 -1.6300 0.0000 C 0 0 0 0 0 0 2.3900 -1.2700 0.0000 C 0 0 0 0 0 0 -1.7400 -0.7700 0.0000 O 0 0 0 0 0 0 -3.7800 -1.4400 0.0000 N 0 0 0 0 0 0 -4.7800 -1.4300 0.0000 N 0 0 0 0 0 0 -5.0600 -0.4700 0.0000 C 0 0 0 0 0 0 -4.2400 0.0800 0.0000 C 0 0 0 0 0 0 -4.2100 1.1200 0.0000 I 0 0 0 0 0 0 -3.2200 -2.2800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 22 2 0 2 3 1 0 2 18 2 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 19 20 1 0 19 24 1 0 20 21 2 0 21 22 1 0 22 23 1 0 M END > (7579) ST067813 > (7579) C15H13ClIN5O2 > (7579) 457.657897949219 > (7579) > (7579) 95 > (7579) C > (7579) 9 > (7579) MyriaScreenII > (7579) http://myriascreen.com/ > (7579) c1(C(Nc2cn(COc3ccc(cc3)Cl)nc2)=O)n(ncc1I)C > (7579) N-{1-[(4-chlorophenoxy)methyl]pyrazol-4-yl}(4-iodo-1-methylpyrazol-5-yl)carbox amide > (7579) 7 > (7579) 4 > (7579) 3 > (7579) -4.65000200271606 > (7579) 3.60501098632813 > (7579) 2 > (7579) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 3.0500 -1.3500 0.0000 C 0 0 0 0 0 0 2.4100 -0.5800 0.0000 N 0 0 0 0 0 0 1.4300 -0.7500 0.0000 C 0 0 0 0 0 0 0.7900 0.0200 0.0000 C 0 0 0 0 0 0 -0.2100 -0.0400 0.0000 O 0 0 0 0 0 0 -0.5700 0.8900 0.0000 C 0 0 0 0 0 0 0.2000 1.5300 0.0000 C 0 0 0 0 0 0 1.0400 0.9900 0.0000 C 0 0 0 0 0 0 -1.5400 1.1400 0.0000 C 0 0 0 0 0 0 -2.2400 0.4300 0.0000 O 0 0 0 0 0 0 -3.2100 0.6800 0.0000 C 0 0 0 0 0 0 -3.4800 1.6400 0.0000 C 0 0 0 0 0 0 -4.4500 1.8900 0.0000 C 0 0 0 0 0 0 -5.1500 1.1800 0.0000 C 0 0 0 0 0 0 -4.8800 0.2200 0.0000 C 0 0 0 0 0 0 -3.9100 -0.0300 0.0000 C 0 0 0 0 0 0 -3.6500 -0.9900 0.0000 F 0 0 0 0 0 0 -5.5800 -0.4900 0.0000 F 0 0 0 0 0 0 -4.7200 2.8600 0.0000 F 0 0 0 0 0 0 -2.7800 2.3600 0.0000 F 0 0 0 0 0 0 1.0800 -1.6800 0.0000 O 0 0 0 0 0 0 4.0500 -1.2900 0.0000 C 0 0 0 0 0 0 4.4200 -2.2200 0.0000 C 0 0 0 0 0 0 3.6500 -2.8600 0.0000 N 0 0 0 0 0 0 2.8000 -2.3200 0.0000 N 0 0 0 0 0 0 1.8700 -2.6900 0.0000 C 0 0 0 0 0 0 4.5900 -0.4500 0.0000 C 0 0 0 0 0 0 5.5800 -0.4900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 22 2 0 1 25 1 0 2 3 1 0 3 4 1 0 3 21 2 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 20 1 0 13 14 2 0 13 19 1 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 22 23 1 0 22 27 1 0 23 24 2 0 24 25 1 0 25 26 1 0 27 28 3 0 M END > (7580) ST068075 > (7580) C17H10F4N4O3 > (7580) 394.285186767578 > (7580) > (7580) 95 > (7580) D > (7580) 9 > (7580) MyriaScreenII > (7580) http://myriascreen.com/ > (7580) c1(NC(c2oc(COc3c(c(F)cc(c3F)F)F)cc2)=O)c(cnn1C)C#N > (7580) N-(4-cyano-1-methylpyrazol-5-yl){5-[(2,3,5,6-tetrafluorophenoxy)methyl](2-fury l)}carboxamide > (7580) 7 > (7580) 4 > (7580) 3 > (7580) -3.84073829650879 > (7580) 1.65917611122131 > (7580) 3 > (7580) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.4700 0.0000 C 0 0 0 0 0 0 -1.3300 -0.5400 0.0000 C 0 0 0 0 0 0 -2.3100 -0.7600 0.0000 C 0 0 0 0 0 0 -2.8000 0.1000 0.0000 N 0 0 0 0 0 0 -2.1600 0.8600 0.0000 N 0 0 0 0 0 0 -2.3800 1.8400 0.0000 C 0 0 0 0 0 0 -2.7200 -1.6600 0.0000 C 0 0 0 0 0 0 -2.1100 -2.4700 0.0000 O 0 0 0 0 0 0 -3.7000 -1.7700 0.0000 O 0 0 0 0 0 0 -4.2900 -0.9600 0.0000 C 0 0 0 0 0 0 -0.4600 1.0700 0.0000 C 0 0 0 0 0 0 0.4700 0.6800 0.0000 N 0 0 0 0 0 0 0.5900 -0.3000 0.0000 C 0 0 0 0 0 0 1.5400 -0.6900 0.0000 C 0 0 0 0 0 0 2.3100 -0.0700 0.0000 C 0 0 0 0 0 0 3.2400 -0.4500 0.0000 C 0 0 0 0 0 0 3.3800 -1.4400 0.0000 C 0 0 0 0 0 0 4.3100 -1.8300 0.0000 F 0 0 0 0 0 0 2.5900 -2.0600 0.0000 C 0 0 0 0 0 0 1.6600 -1.6800 0.0000 C 0 0 0 0 0 0 -0.5800 2.0600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 2 0 7 9 1 0 9 10 1 0 11 12 1 0 11 21 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 M END > (7581) ST068269 > (7581) C14H14FN3O3 > (7581) 291.281982421875 > (7581) > (7581) 95 > (7581) E > (7581) 9 > (7581) MyriaScreenII > (7581) http://myriascreen.com/ > (7581) c1(cc(C(=O)OC)nn1C)C(NCc1ccc(cc1)F)=O > (7581) methyl 5-{N-[(4-fluorophenyl)methyl]carbamoyl}-1-methylpyrazole-3-carboxylate > (7581) 6 > (7581) 4 > (7581) 4 > (7581) -3.93888401985168 > (7581) 2.63876628875732 > (7581) 3 > (7581) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.1600 1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 N 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4400 1.5000 0.0000 N 0 0 0 0 0 0 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 3.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 N 0 0 0 0 0 0 0.4400 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 0.4400 -3.0000 0.0000 C 0 0 0 0 0 0 1.3100 -2.4900 0.0000 C 0 0 0 0 0 0 1.3000 -1.4900 0.0000 C 0 0 0 0 0 0 2.1600 -0.9900 0.0000 C 0 0 0 0 0 0 3.0300 -1.4800 0.0000 O 0 0 0 0 0 0 2.1600 0.0100 0.0000 O 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 M END > (7582) ST068833 > (7582) C13H13N3O2 > (7582) 243.265243530273 > (7582) > (7582) 95 > (7582) F > (7582) 9 > (7582) MyriaScreenII > (7582) http://myriascreen.com/ > (7582) c1c(nc(Nc2ccccc2C(O)=O)nc1C)C > (7582) 2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid > (7582) 5 > (7582) 4 > (7582) 2 > (7582) -3.27155423164368 > (7582) 1.2744380235672 > (7582) 2 > (7582) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.8900 -1.3000 0.0000 N 0 0 0 0 0 0 -1.5300 -2.2300 0.0000 C 0 0 0 0 0 0 -2.3000 -2.8600 0.0000 N 0 0 0 0 0 0 -3.1400 -2.3300 0.0000 C 0 0 0 0 0 0 -2.8800 -1.3600 0.0000 C 0 0 0 0 0 0 -3.6000 -0.6500 0.0000 C 0 0 0 0 0 0 -4.5600 -0.9100 0.0000 C 0 0 0 0 0 0 -4.8200 -1.8900 0.0000 C 0 0 0 0 0 0 -4.1100 -2.5900 0.0000 C 0 0 0 0 0 0 -0.5600 -2.4800 0.0000 C 0 0 0 0 0 0 0.4100 -2.7400 0.0000 N 0 0 0 0 0 0 -1.3500 -0.4600 0.0000 C 0 0 0 0 0 0 -0.3500 -0.5100 0.0000 C 0 0 0 0 0 0 0.2000 0.3400 0.0000 N 0 0 0 0 0 0 1.1900 0.2900 0.0000 C 0 0 0 0 0 0 1.7300 1.1400 0.0000 C 0 0 0 0 0 0 2.7300 1.0900 0.0000 C 0 0 0 0 0 0 3.2800 1.9300 0.0000 C 0 0 0 0 0 0 4.2800 1.8800 0.0000 C 0 0 0 0 0 0 4.8200 2.7200 0.0000 O 0 0 0 0 0 0 4.7300 0.9900 0.0000 O 0 0 0 0 0 0 4.1900 0.1600 0.0000 C 0 0 0 0 0 0 2.8100 2.8100 0.0000 C 0 0 0 0 0 0 1.8100 2.8600 0.0000 C 0 0 0 0 0 0 1.2800 2.0200 0.0000 C 0 0 0 0 0 0 0.1100 -1.3900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 3 0 12 13 1 0 13 14 1 0 13 26 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 25 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 19 21 1 0 21 22 1 0 23 24 1 0 24 25 2 0 M END > (7583) ST068842 > (7583) C19H16N4O3 > (7583) 348.361206054688 > (7583) > (7583) 95 > (7583) G > (7583) 9 > (7583) MyriaScreenII > (7583) http://myriascreen.com/ > (7583) n1(c(nc2c1cccc2)C#N)CC(NCc1cc(C(=O)OC)ccc1)=O > (7583) methyl 3-{[2-(2-cyanobenzimidazolyl)acetylamino]methyl}benzoate > (7583) 7 > (7583) 4 > (7583) 6 > (7583) -4.39325666427612 > (7583) 2.75520491600037 > (7583) 3 > (7583) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -2.0800 0.8300 0.0000 C 0 0 0 0 0 0 -1.2200 0.3300 0.0000 C 0 0 0 0 0 0 -0.3500 0.8300 0.0000 O 0 0 0 0 0 0 -0.3500 1.8300 0.0000 C 0 0 0 0 0 0 -1.2200 2.3400 0.0000 C 0 0 0 0 0 0 -2.0900 1.8400 0.0000 C 0 0 0 0 0 0 -2.9600 2.3300 0.0000 C 0 0 0 0 0 0 -3.8200 1.8200 0.0000 C 0 0 0 0 0 0 -3.8100 0.8100 0.0000 C 0 0 0 0 0 0 -2.9400 0.3300 0.0000 C 0 0 0 0 0 0 -2.9300 -0.6700 0.0000 O 0 0 0 0 0 0 -3.8000 -1.1600 0.0000 C 0 0 0 0 0 0 -2.9600 3.3300 0.0000 O 0 0 0 0 0 0 -3.8300 3.8200 0.0000 C 0 0 0 0 0 0 -1.2100 3.3400 0.0000 C 0 0 0 0 0 0 -0.3400 3.8400 0.0000 C 0 0 0 0 0 0 0.5300 3.3200 0.0000 C 0 0 0 0 0 0 0.5200 2.3200 0.0000 C 0 0 0 0 0 0 -1.2200 -0.6700 0.0000 C 0 0 0 0 0 0 -0.3500 -1.1700 0.0000 C 0 0 0 0 0 0 -0.3500 -2.1700 0.0000 C 0 0 0 0 0 0 0.5200 -2.6600 0.0000 N 0 0 0 0 0 0 1.3800 -2.1600 0.0000 C 0 0 0 0 0 0 1.3700 -1.1600 0.0000 O 0 0 0 0 0 0 2.2500 -2.6500 0.0000 C 0 0 0 0 0 0 3.1500 -2.2300 0.0000 C 0 0 0 0 0 0 3.8300 -2.9700 0.0000 C 0 0 0 0 0 0 3.3400 -3.8400 0.0000 C 0 0 0 0 0 0 2.3600 -3.6400 0.0000 C 0 0 0 0 0 0 -1.2200 -2.6800 0.0000 C 0 0 0 0 0 0 -2.0900 -2.1700 0.0000 C 0 0 0 0 0 0 -2.0600 -1.1600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 32 2 0 20 21 2 0 21 22 1 0 21 30 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 25 29 1 0 26 27 1 0 27 28 1 0 28 29 1 0 30 31 2 0 31 32 1 0 M END > (7584) ST068874 > (7584) C27H33NO4 > (7584) 435.563354492188 > (7584) > (7584) 95 > (7584) H > (7584) 9 > (7584) MyriaScreenII > (7584) http://myriascreen.com/ > (7584) c12C(OC3CCCCC3c1c(OC)ccc2OC)c1cc(NC(=O)C2CCCC2)ccc1 > (7584) N-[3-(7,10-dimethoxy(1,2,3,4,10b,4a-hexahydro-6H-benzo[c]chromen-6-yl))phenyl] cyclopentylcarboxamide > (7584) 5 > (7584) 3 > (7584) 4 > (7584) -6.29357862472534 > (7584) 7.64803695678711 > (7584) 4 > (7584) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 0.9200 -1.3100 0.0000 N 0 0 0 0 0 0 0.9200 -0.3600 0.0000 C 0 0 0 0 0 0 0.0900 0.1200 0.0000 C 0 0 0 0 0 0 -0.7200 -0.3700 0.0000 C 0 0 0 0 0 0 -1.5400 0.1200 0.0000 C 0 0 0 0 0 0 -1.5400 1.0600 0.0000 N 0 0 0 0 0 0 -2.3600 1.5400 0.0000 C 0 0 0 0 0 0 -2.3600 2.4900 0.0000 C 0 0 0 0 0 0 -1.5400 2.9700 0.0000 C 0 0 0 0 0 0 -0.7200 2.5000 0.0000 N 0 0 0 0 0 0 0.1000 2.9800 0.0000 C 0 0 0 0 0 0 0.9200 2.5000 0.0000 C 0 0 0 0 0 0 1.7400 2.9800 0.0000 C 0 0 0 0 0 0 1.7400 3.9300 0.0000 C 0 0 0 0 0 0 0.9100 4.4000 0.0000 C 0 0 0 0 0 0 0.0900 3.9200 0.0000 C 0 0 0 0 0 0 -0.7300 4.3900 0.0000 C 0 0 0 0 0 0 0.9200 1.5500 0.0000 C 0 0 0 0 0 0 -1.5500 3.9200 0.0000 O 0 0 0 0 0 0 -3.1900 2.9700 0.0000 C 0 0 0 0 0 0 -4.0100 2.4900 0.0000 C 0 0 0 0 0 0 -4.0100 1.5400 0.0000 C 0 0 0 0 0 0 -3.1900 1.0600 0.0000 C 0 0 0 0 0 0 -2.3600 -0.3500 0.0000 O 0 0 0 0 0 0 -0.7300 -1.3000 0.0000 C 0 0 0 0 0 0 1.7400 0.1100 0.0000 O 0 0 0 0 0 0 1.6800 -2.0900 0.0000 C 0 0 0 0 0 0 1.4100 -3.1300 0.0000 C 0 0 0 0 0 0 2.1600 -3.9100 0.0000 C 0 0 0 0 0 0 3.2300 -3.6200 0.0000 C 0 0 0 0 0 0 3.5000 -2.5700 0.0000 C 0 0 0 0 0 0 2.7500 -1.8000 0.0000 C 0 0 0 0 0 0 4.0100 -4.4000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 27 1 0 2 3 1 0 2 26 2 0 3 4 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 24 2 0 6 7 1 0 7 8 1 0 7 23 2 0 8 9 1 0 8 20 2 0 9 10 1 0 9 19 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 20 21 1 0 21 22 2 0 22 23 1 0 27 28 2 0 27 32 1 0 28 29 1 0 29 30 2 0 30 31 1 0 30 33 1 0 31 32 2 0 M END > (7585) ST068927 > (7585) C26H24ClN3O3 > (7585) 461.947692871094 > (7585) > (7585) 95 > (7585) A > (7585) 10 > (7585) MyriaScreenII > (7585) http://myriascreen.com/ > (7585) N1(C(CC(C1)C(Nc1c(C(Nc2c(cccc2C)C)=O)cccc1)=O)=O)c1ccc(cc1)Cl > (7585) N-(2,6-dimethylphenyl)(2-{[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]carbonylami no}phenyl)carboxamide > (7585) 6 > (7585) 4 > (7585) 2 > (7585) -5.71594095230103 > (7585) 5.78706645965576 > (7585) 3 > (7585) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -1.6900 -1.3000 0.0000 C 0 0 0 0 0 0 -2.1900 -0.4300 0.0000 C 0 0 0 0 0 0 -3.1900 -0.4300 0.0000 C 0 0 0 0 0 0 -3.8100 0.3500 0.0000 C 0 0 0 0 0 0 -3.5900 1.3200 0.0000 C 0 0 0 0 0 0 -2.6900 1.7600 0.0000 C 0 0 0 0 0 0 -1.7900 1.3200 0.0000 C 0 0 0 0 0 0 -1.5600 0.3500 0.0000 C 0 0 0 0 0 0 -3.6900 -1.3000 0.0000 N 0 0 0 0 0 0 -3.1900 -2.1700 0.0000 C 0 0 0 0 0 0 -2.1900 -2.1700 0.0000 C 0 0 0 0 0 0 -1.6900 -3.0300 0.0000 C 0 0 0 0 0 0 -2.1900 -3.9000 0.0000 C 0 0 0 0 0 0 -3.1900 -3.9000 0.0000 C 0 0 0 0 0 0 -3.6900 -3.0300 0.0000 C 0 0 0 0 0 0 -0.6900 -1.3000 0.0000 C 0 0 0 0 0 0 -0.1900 -0.4300 0.0000 O 0 0 0 0 0 0 0.8100 -0.4300 0.0000 C 0 0 0 0 0 0 1.3100 0.4300 0.0000 C 0 0 0 0 0 0 2.3100 0.4300 0.0000 N 0 0 0 0 0 0 2.8100 1.3000 0.0000 C 0 0 0 0 0 0 2.3100 2.1700 0.0000 C 0 0 0 0 0 0 1.3100 2.1700 0.0000 C 0 0 0 0 0 0 0.8100 3.0300 0.0000 C 0 0 0 0 0 0 1.3100 3.9000 0.0000 C 0 0 0 0 0 0 2.3100 3.9000 0.0000 C 0 0 0 0 0 0 2.8100 3.0300 0.0000 C 0 0 0 0 0 0 3.8100 1.3000 0.0000 O 0 0 0 0 0 0 -0.1900 -2.1700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 16 1 0 2 3 2 0 2 8 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 16 29 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 28 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (7586) ST068999 > (7586) C24H24N2O3 > (7586) 388.466247558594 > (7586) > (7586) 95 > (7586) B > (7586) 10 > (7586) MyriaScreenII > (7586) http://myriascreen.com/ > (7586) c1(c2c(CCCCC2)nc2c1cccc2)C(=O)OCCNC(=O)c1ccccc1 > (7586) 2-(phenylcarbonylamino)ethyl 6,7,8,9,10-pentahydrocyclohepta[2,1-b]quinoline-1 1-carboxylate > (7586) 5 > (7586) 3 > (7586) 5 > (7586) -5.67616176605225 > (7586) 6.06870985031128 > (7586) 3 > (7586) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 2.1000 3.9200 0.0000 C 0 0 0 0 0 0 1.1100 3.8100 0.0000 C 0 0 0 0 0 0 0.7000 2.9000 0.0000 O 0 0 0 0 0 0 -0.2900 2.7900 0.0000 C 0 0 0 0 0 0 -0.7000 1.8800 0.0000 C 0 0 0 0 0 0 -0.1100 1.0700 0.0000 C 0 0 0 0 0 0 -0.5200 0.1600 0.0000 C 0 0 0 0 0 0 -1.5100 0.0500 0.0000 C 0 0 0 0 0 0 -2.1000 0.8600 0.0000 C 0 0 0 0 0 0 -1.7000 1.7800 0.0000 C 0 0 0 0 0 0 -1.9200 -0.8600 0.0000 N 0 0 0 0 0 0 -1.3300 -1.6700 0.0000 C 0 0 0 0 0 0 -1.6400 -2.6200 0.0000 C 0 0 0 0 0 0 -0.8300 -3.2100 0.0000 S 0 0 0 0 0 0 -0.0200 -2.6200 0.0000 C 0 0 0 0 0 0 -0.3300 -1.6700 0.0000 C 0 0 0 0 0 0 -0.1300 -3.9200 0.0000 O 0 0 0 0 0 0 -1.6700 -3.7600 0.0000 O 0 0 0 0 0 0 -0.8800 3.6000 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 14 17 2 0 14 18 2 0 15 16 2 0 M END > (7587) ST069000 > (7587) C13H15NO4S > (7587) 281.332427978516 > (7587) > (7587) 95 > (7587) C > (7587) 10 > (7587) MyriaScreenII > (7587) http://myriascreen.com/ > (7587) CCOC(c1ccc(NC2CS(C=C2)(=O)=O)cc1)=O > (7587) ethyl 4-[(1,1-dioxo-3-2,3-dihydrothienyl)amino]benzoate > (7587) 5 > (7587) 4 > (7587) 3 > (7587) -3.63260936737061 > (7587) 1.66401350498199 > (7587) 4 > (7587) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.3300 0.2300 0.0000 C 0 0 0 0 0 0 -0.4700 -0.2600 0.0000 N 0 0 0 0 0 0 0.4300 0.2300 0.0000 C 0 0 0 0 0 0 1.2900 -0.2600 0.0000 C 0 0 0 0 0 0 2.1500 0.2300 0.0000 C 0 0 0 0 0 0 2.1500 1.2600 0.0000 C 0 0 0 0 0 0 3.0400 1.7600 0.0000 C 0 0 0 0 0 0 3.9200 1.2300 0.0000 C 0 0 0 0 0 0 4.7800 1.7200 0.0000 C 0 0 0 0 0 0 5.6400 1.2300 0.0000 C 0 0 0 0 0 0 5.6400 0.2300 0.0000 N 0 0 0 0 0 0 4.7800 -0.2600 0.0000 C 0 0 0 0 0 0 3.9200 0.2300 0.0000 C 0 0 0 0 0 0 1.2900 1.7600 0.0000 C 0 0 0 0 0 0 0.4300 1.2600 0.0000 C 0 0 0 0 0 0 -1.3300 1.2300 0.0000 O 0 0 0 0 0 0 -2.2000 -0.2600 0.0000 C 0 0 0 0 0 0 -3.0600 0.2300 0.0000 C 0 0 0 0 0 0 -3.9200 -0.2600 0.0000 C 0 0 0 0 0 0 -4.7800 0.2300 0.0000 C 0 0 0 0 0 0 -5.6400 -0.2600 0.0000 C 0 0 0 0 0 0 -5.6400 -1.2600 0.0000 C 0 0 0 0 0 0 -4.7800 -1.7600 0.0000 C 0 0 0 0 0 0 -3.9200 -1.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 17 1 0 2 3 1 0 3 4 2 0 3 15 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 14 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (7588) ST069013 > (7588) C21H26N2O > (7588) 322.450317382813 > (7588) > (7588) 95 > (7588) D > (7588) 10 > (7588) MyriaScreenII > (7588) http://myriascreen.com/ > (7588) C(Nc1ccc(cc1)Cc1ccncc1)(=O)CCC1CCCCC1 > (7588) 3-cyclohexyl-N-[4-(4-pyridylmethyl)phenyl]propanamide > (7588) 3 > (7588) 4 > (7588) 3 > (7588) -5.19288969039917 > (7588) 5.51088428497314 > (7588) 1 > (7588) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.1600 0.0700 0.0000 N 0 0 0 0 0 0 0.4200 0.8600 0.0000 C 0 0 0 0 0 0 -0.1700 1.7000 0.0000 C 0 0 0 0 0 0 -1.1200 1.3700 0.0000 C 0 0 0 0 0 0 -1.1200 0.3700 0.0000 C 0 0 0 0 0 0 -1.9800 -0.1300 0.0000 C 0 0 0 0 0 0 -2.8500 0.3700 0.0000 C 0 0 0 0 0 0 -2.8500 1.3700 0.0000 C 0 0 0 0 0 0 -1.9800 1.8700 0.0000 C 0 0 0 0 0 0 -3.7100 1.8700 0.0000 O 0 0 0 0 0 0 -3.7100 2.8700 0.0000 C 0 0 0 0 0 0 0.1200 2.6400 0.0000 C 0 0 0 0 0 0 1.0800 2.8700 0.0000 C 0 0 0 0 0 0 1.7900 2.1700 0.0000 N 0 0 0 0 0 0 2.7400 2.4400 0.0000 C 0 0 0 0 0 0 3.7100 2.2200 0.0000 C 0 0 0 0 0 0 3.5200 3.1500 0.0000 C 0 0 0 0 0 0 1.2400 3.8700 0.0000 O 0 0 0 0 0 0 1.4100 0.8200 0.0000 C 0 0 0 0 0 0 0.1700 -0.8600 0.0000 C 0 0 0 0 0 0 -0.4900 -1.6000 0.0000 C 0 0 0 0 0 0 -1.4800 -1.4100 0.0000 C 0 0 0 0 0 0 -2.1500 -2.1600 0.0000 C 0 0 0 0 0 0 -1.8200 -3.1200 0.0000 C 0 0 0 0 0 0 -0.8300 -3.3200 0.0000 C 0 0 0 0 0 0 -0.1700 -2.5500 0.0000 C 0 0 0 0 0 0 -2.4700 -3.8700 0.0000 Cl 0 0 0 0 0 0 1.1400 -1.0600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 1 0 2 3 2 0 2 19 1 0 3 4 1 0 3 12 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 1 0 15 16 1 0 15 17 1 0 16 17 1 0 20 21 1 0 20 28 2 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 M END > (7589) ST069036 > (7589) C22H21ClN2O3 > (7589) 396.873107910156 > (7589) > (7589) 95 > (7589) E > (7589) 10 > (7589) MyriaScreenII > (7589) http://myriascreen.com/ > (7589) n1(c(c(CC(NC2CC2)=O)c2c1ccc(OC)c2)C)C(c1ccc(cc1)Cl)=O > (7589) 2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-cyclopropylace tamide > (7589) 5 > (7589) 4 > (7589) 4 > (7589) -5.41393327713013 > (7589) 5.4374418258667 > (7589) 3 > (7589) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 1.3000 -0.4800 0.0000 N 0 0 0 0 0 0 2.1900 0.0100 0.0000 C 0 0 0 0 0 0 3.0700 -0.5000 0.0000 C 0 0 0 0 0 0 3.9400 -0.0100 0.0000 C 0 0 0 0 0 0 3.9400 0.9600 0.0000 C 0 0 0 0 0 0 3.0900 1.4900 0.0000 C 0 0 0 0 0 0 2.1900 1.0100 0.0000 C 0 0 0 0 0 0 4.8100 1.4200 0.0000 F 0 0 0 0 0 0 3.0800 -1.4900 0.0000 F 0 0 0 0 0 0 0.4300 0.0300 0.0000 C 0 0 0 0 0 0 0.4300 1.0300 0.0000 O 0 0 0 0 0 0 -0.4600 -0.4500 0.0000 C 0 0 0 0 0 0 -1.3300 0.0800 0.0000 C 0 0 0 0 0 0 -2.2100 -0.4100 0.0000 C 0 0 0 0 0 0 -2.2200 -1.4100 0.0000 O 0 0 0 0 0 0 -3.0700 0.0800 0.0000 O 0 0 0 0 0 0 -3.9200 -0.4300 0.0000 C 0 0 0 0 0 0 -3.9000 -1.4200 0.0000 C 0 0 0 0 0 0 -4.8100 0.0500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 9 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 M END > (7590) ST069096 > (7590) C13H15F2NO3 > (7590) 271.263854980469 > (7590) > (7590) 95 > (7590) F > (7590) 10 > (7590) MyriaScreenII > (7590) http://myriascreen.com/ > (7590) N(c1c(cc(cc1)F)F)C(=O)CCC(=O)OC(C)C > (7590) methylethyl 3-[N-(2,4-difluorophenyl)carbamoyl]propanoate > (7590) 4 > (7590) 4 > (7590) 5 > (7590) -3.72577714920044 > (7590) 2.45937848091125 > (7590) 3 > (7590) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -0.5800 -1.1700 0.0000 C 0 0 0 0 0 0 -1.2400 -0.7800 0.0000 C 0 0 0 0 0 0 -2.5100 -0.1300 0.0000 C 0 0 0 0 0 0 -3.7800 -0.7800 0.0000 C 0 0 0 0 0 0 -3.7800 0.6800 0.0000 C 0 0 0 0 0 0 -2.5100 1.4500 0.0000 C 0 0 0 0 0 0 -1.2400 0.7200 0.0000 C 0 0 0 0 0 0 -0.5700 1.1100 0.0000 C 0 0 0 0 0 0 -0.6600 1.8700 0.0000 O 0 0 0 0 0 0 -1.3800 2.1700 0.0000 C 0 0 0 0 0 0 -1.5000 3.0200 0.0000 C 0 0 0 0 0 0 -1.8500 3.7000 0.0000 C 0 0 0 0 0 0 -1.4300 4.3700 0.0000 F 0 0 0 0 0 0 -2.4600 3.9100 0.0000 F 0 0 0 0 0 0 -0.8900 3.4400 0.0000 F 0 0 0 0 0 0 -2.3200 2.7300 0.0000 F 0 0 0 0 0 0 0.1100 0.7300 0.0000 O 0 0 0 0 0 0 -3.1900 2.3600 0.0000 C 0 0 0 0 0 0 -0.5700 -1.9700 0.0000 N 0 0 0 0 0 0 -1.2300 -2.3900 0.0000 C 0 0 0 0 0 0 -1.9000 -2.0500 0.0000 C 0 0 0 0 0 0 -2.5600 -2.4800 0.0000 C 0 0 0 0 0 0 -3.4600 -2.0600 0.0000 C 0 0 0 0 0 0 -4.2800 -2.6300 0.0000 O 0 0 0 0 0 0 -3.4500 -1.0900 0.0000 O 0 0 0 0 0 0 -2.5500 -3.2400 0.0000 C 0 0 0 0 0 0 -1.8500 -3.6000 0.0000 C 0 0 0 0 0 0 -1.1800 -3.1900 0.0000 C 0 0 0 0 0 0 0.0900 -0.7900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 29 2 0 2 3 1 0 2 7 1 0 3 4 1 0 3 18 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 18 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 15 1 0 11 16 1 0 12 13 1 0 12 14 1 0 19 20 1 0 20 21 2 0 20 28 1 0 21 22 1 0 22 23 1 0 22 26 2 0 23 24 2 0 23 25 1 0 26 27 1 0 27 28 2 0 M END > (7591) ST069098 > (7591) C19H17F4NO5 > (7591) 415.341339111328 > (7591) > (7591) 95 > (7591) G > (7591) 10 > (7591) MyriaScreenII > (7591) http://myriascreen.com/ > (7591) C(C1C2C=CC(C1C(OCC(C(F)F)(F)F)=O)C2)(Nc1cc(C(=O)O)ccc1)=O > (7591) 3-({3-[(2,2,3,3-tetrafluoropropyl)oxycarbonyl]bicyclo[2.2.1]hept-5-en-2-yl}car bonylamino)benzoic acid > (7591) 6 > (7591) 4 > (7591) 8 > (7591) -4.76569223403931 > (7591) 4.83730936050415 > (7591) 5 > (7591) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.8500 -0.5600 0.0000 N 0 0 0 0 0 0 -2.7800 -0.8700 0.0000 N 0 0 0 0 0 0 -3.3600 -0.0300 0.0000 N 0 0 0 0 0 0 -2.7900 0.7200 0.0000 N 0 0 0 0 0 0 -1.8600 0.4400 0.0000 C 0 0 0 0 0 0 -1.0600 1.0400 0.0000 C 0 0 0 0 0 0 -0.9900 -1.0600 0.0000 C 0 0 0 0 0 0 -0.1300 -0.4900 0.0000 C 0 0 0 0 0 0 0.7600 -1.0200 0.0000 N 0 0 0 0 0 0 1.6300 -0.4900 0.0000 C 0 0 0 0 0 0 2.5500 -0.9600 0.0000 C 0 0 0 0 0 0 3.3600 -0.4100 0.0000 C 0 0 0 0 0 0 3.3600 0.5900 0.0000 C 0 0 0 0 0 0 2.4600 1.0600 0.0000 C 0 0 0 0 0 0 1.5900 0.5000 0.0000 C 0 0 0 0 0 0 -0.1300 0.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 7 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (7592) ST069103 > (7592) C10H11N5O > (7592) 217.230438232422 > (7592) > (7592) 95 > (7592) H > (7592) 10 > (7592) MyriaScreenII > (7592) http://myriascreen.com/ > (7592) n1(nnnc1C)CC(Nc1ccccc1)=O > (7592) 2-(5-methyl(1,2,3,4-tetraazolyl))-N-phenylacetamide > (7592) 6 > (7592) 4 > (7592) 2 > (7592) -3.20844268798828 > (7592) 1.18144357204437 > (7592) 1 > (7592) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 1.7700 0.1800 0.0000 C 0 0 0 0 0 0 2.6300 0.6500 0.0000 C 0 0 0 0 0 0 2.7300 1.6900 0.0000 C 0 0 0 0 0 0 1.9000 2.2300 0.0000 F 0 0 0 0 0 0 3.5500 2.0900 0.0000 C 0 0 0 0 0 0 4.3600 1.5500 0.0000 C 0 0 0 0 0 0 4.3600 0.5800 0.0000 C 0 0 0 0 0 0 3.4200 0.1300 0.0000 C 0 0 0 0 0 0 0.9100 0.6700 0.0000 N 0 0 0 0 0 0 0.0300 0.1700 0.0000 C 0 0 0 0 0 0 0.0400 -0.7400 0.0000 C 0 0 0 0 0 0 -0.8500 -1.2600 0.0000 C 0 0 0 0 0 0 -1.7000 -0.7600 0.0000 O 0 0 0 0 0 0 -0.8600 -2.2100 0.0000 O 0 0 0 0 0 0 -0.8400 0.6600 0.0000 C 0 0 0 0 0 0 -0.8400 1.7000 0.0000 C 0 0 0 0 0 0 -1.7400 2.2100 0.0000 C 0 0 0 0 0 0 -2.6100 1.7000 0.0000 C 0 0 0 0 0 0 -2.6100 0.6600 0.0000 C 0 0 0 0 0 0 -1.7400 0.1500 0.0000 C 0 0 0 0 0 0 -3.4700 2.2100 0.0000 O 0 0 0 0 0 0 -4.3400 1.7200 0.0000 C 0 0 0 0 0 0 -4.3500 0.7200 0.0000 C 0 0 0 0 0 0 -3.4800 0.2200 0.0000 C 0 0 0 0 0 0 1.7700 -0.9000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 25 2 0 2 3 1 0 2 8 2 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 2 0 12 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (7593) ST069202 > (7593) C19H20FNO4 > (7593) 345.370544433594 > (7593) > (7593) 95 > (7593) A > (7593) 11 > (7593) MyriaScreenII > (7593) http://myriascreen.com/ > (7593) C(c1c(F)cccc1)(NC(CC(=O)O)c1ccc(cc1)OCCC)=O > (7593) 3-[(2-fluorophenyl)carbonylamino]-3-(4-propoxyphenyl)propanoic acid > (7593) 5 > (7593) 4 > (7593) 7 > (7593) -4.64903783798218 > (7593) 4.40591192245483 > (7593) 4 > (7593) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0300 -0.1400 0.0000 C 0 0 0 0 0 0 -0.9100 0.3700 0.0000 C 0 0 0 0 0 0 -0.9100 1.3700 0.0000 C 0 0 0 0 0 0 -0.0300 1.8800 0.0000 C 0 0 0 0 0 0 -0.0300 2.8600 0.0000 O 0 0 0 0 0 0 0.8400 1.3700 0.0000 O 0 0 0 0 0 0 1.7100 1.8800 0.0000 C 0 0 0 0 0 0 2.5900 1.3700 0.0000 C 0 0 0 0 0 0 -1.7500 1.8800 0.0000 C 0 0 0 0 0 0 -2.5900 1.3700 0.0000 C 0 0 0 0 0 0 -2.5900 0.3700 0.0000 N 0 0 0 0 0 0 -1.7500 -0.1400 0.0000 C 0 0 0 0 0 0 -0.0300 -1.1400 0.0000 N 0 0 0 0 0 0 -0.9100 -1.6500 0.0000 C 0 0 0 0 0 0 -1.8200 -1.2100 0.0000 N 0 0 0 0 0 0 -2.4900 -1.9800 0.0000 C 0 0 0 0 0 0 -1.9800 -2.8600 0.0000 C 0 0 0 0 0 0 -1.0100 -2.6200 0.0000 S 0 0 0 0 0 0 0.8400 0.3700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 19 2 0 2 3 1 0 2 12 2 0 3 4 1 0 3 9 2 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (7594) ST069216 > (7594) C12H11N3O3S > (7594) 277.303771972656 > (7594) > (7594) 95 > (7594) B > (7594) 11 > (7594) MyriaScreenII > (7594) http://myriascreen.com/ > (7594) C(c1c(C(=O)OCC)ccnc1)(Nc1nccs1)=O > (7594) ethyl 3-(N-(1,3-thiazol-2-yl)carbamoyl)pyridine-4-carboxylate > (7594) 6 > (7594) 4 > (7594) 4 > (7594) -3.27804327011108 > (7594) 0.526892304420471 > (7594) 3 > (7594) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.5800 0.4300 0.0000 C 0 0 0 0 0 0 -0.8700 1.3500 0.0000 C 0 0 0 0 0 0 -1.8300 1.3500 0.0000 N 0 0 0 0 0 0 -2.1300 0.4300 0.0000 N 0 0 0 0 0 0 -1.3500 -0.1300 0.0000 N 0 0 0 0 0 0 -1.3500 -1.0900 0.0000 C 0 0 0 0 0 0 -0.5200 -1.5700 0.0000 C 0 0 0 0 0 0 -0.5200 -2.5300 0.0000 C 0 0 0 0 0 0 0.3100 -3.0100 0.0000 C 0 0 0 0 0 0 1.1400 -2.5300 0.0000 C 0 0 0 0 0 0 1.1400 -1.5700 0.0000 C 0 0 0 0 0 0 0.3100 -1.0900 0.0000 C 0 0 0 0 0 0 -0.3900 2.1800 0.0000 C 0 0 0 0 0 0 -0.8700 3.0100 0.0000 O 0 0 0 0 0 0 0.5700 2.1800 0.0000 N 0 0 0 0 0 0 1.0500 3.0100 0.0000 C 0 0 0 0 0 0 0.2600 -0.0400 0.0000 N 0 0 0 0 0 0 1.3700 -0.0500 0.0000 C 0 0 0 0 0 0 2.1300 -1.3400 0.0000 O 0 0 0 0 0 0 1.9300 0.9100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 13 15 1 0 15 16 1 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > (7595) ST069232 > (7595) C13H15N5O2 > (7595) 273.294586181641 > (7595) > (7595) 95 > (7595) C > (7595) 11 > (7595) MyriaScreenII > (7595) http://myriascreen.com/ > (7595) c1(c(nnn1Cc1ccccc1)C(=O)NC)NC(=O)C > (7595) N-[4-(N-methylcarbamoyl)-1-benzyl-1,2,3-triazol-5-yl]acetamide > (7595) 7 > (7595) 4 > (7595) 2 > (7595) -3.30573701858521 > (7595) 0.708419740200043 > (7595) 2 > (7595) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.8500 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8500 -1.2200 0.0000 C 0 0 0 0 0 0 -1.7000 -1.7100 0.0000 O 0 0 0 0 0 0 -2.5500 -1.2200 0.0000 C 0 0 0 0 0 0 -2.5500 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3900 0.2400 0.0000 C 0 0 0 0 0 0 -4.2400 -0.2400 0.0000 C 0 0 0 0 0 0 -4.2400 -1.2200 0.0000 C 0 0 0 0 0 0 -3.3900 -1.7100 0.0000 C 0 0 0 0 0 0 -5.0800 0.2400 0.0000 O 0 0 0 0 0 0 -0.0100 -1.7100 0.0000 C 0 0 0 0 0 0 0.8400 -1.2200 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 1.6900 0.2400 0.0000 C 0 0 0 0 0 0 2.5400 -0.2400 0.0000 N 0 0 0 0 0 0 2.5400 -1.2200 0.0000 C 0 0 0 0 0 0 1.6900 -1.7100 0.0000 C 0 0 0 0 0 0 3.3800 0.2400 0.0000 C 0 0 0 0 0 0 4.2300 -0.2400 0.0000 C 0 0 0 0 0 0 5.0800 0.2400 0.0000 C 0 0 0 0 0 0 5.0800 1.2200 0.0000 C 0 0 0 0 0 0 4.2300 1.7100 0.0000 C 0 0 0 0 0 0 3.3800 1.2200 0.0000 C 0 0 0 0 0 0 -0.3600 0.6000 0.0000 C 0 0 0 0 0 0 0.6100 0.5900 0.0000 O 0 0 0 0 0 0 -0.8500 1.4500 0.0000 O 0 0 0 0 0 0 -0.3600 2.2900 0.0000 C 0 0 0 0 0 0 -0.8400 3.1400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 18 1 0 16 17 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 M END > (7596) ST069244 > (7596) C22H24N2O4 > (7596) 380.443634033203 > (7596) > (7596) 95 > (7596) D > (7596) 11 > (7596) MyriaScreenII > (7596) http://myriascreen.com/ > (7596) c1(c(oc2c1cc(cc2)O)CN1CCN(c2ccccc2)CC1)C(=O)OCC > (7596) ethyl 5-hydroxy-2-[(4-phenylpiperazinyl)methyl]benzo[b]furan-3-carboxylate > (7596) 6 > (7596) 4 > (7596) 5 > (7596) -5.15406370162964 > (7596) 4.80731010437012 > (7596) 4 > (7596) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -2.2500 0.0000 F 0 0 0 0 0 0 3.4700 -0.7500 0.0000 C 0 0 0 0 0 0 3.4700 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 N 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 2.2500 0.0000 O 0 0 0 0 0 0 0.0000 2.2500 0.0000 O 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 2.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -3.4700 2.2500 0.0000 Cl 0 0 0 0 0 0 0.8700 -2.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 22 2 0 2 3 1 0 2 8 2 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 2 0 12 14 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 M END > (7597) ST069256 > (7597) C16H13ClFNO3 > (7597) 321.735260009766 > (7597) > (7597) 95 > (7597) E > (7597) 11 > (7597) MyriaScreenII > (7597) http://myriascreen.com/ > (7597) C(c1c(F)cccc1)(NC(CC(=O)O)c1ccc(cc1)Cl)=O > (7597) 3-(4-chlorophenyl)-3-[(2-fluorophenyl)carbonylamino]propanoic acid > (7597) 4 > (7597) 4 > (7597) 5 > (7597) -4.29127264022827 > (7597) 3.86893033981323 > (7597) 3 > (7597) 2 $$$$ 12131116032D http://www.chemnavigator.com 10 11 0 0 0 0 0 0 0 0999 V2000 0.0900 0.0000 0.0000 C 0 0 0 0 0 0 -0.7800 0.4900 0.0000 C 0 0 0 0 0 0 -0.7800 1.5000 0.0000 O 0 0 0 0 0 0 -1.6400 0.0000 0.0000 C 0 0 0 0 0 0 -1.6400 -1.0100 0.0000 C 0 0 0 0 0 0 -0.7800 -1.5000 0.0000 N 0 0 0 0 0 0 0.0900 -1.0100 0.0000 C 0 0 0 0 0 0 1.0500 -1.3100 0.0000 C 0 0 0 0 0 0 1.6400 -0.4700 0.0000 C 0 0 0 0 0 0 1.0300 0.3000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 10 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 M END > (7598) ST069267 > (7598) C8H13NO > (7598) 139.197357177734 > (7598) > (7598) 95 > (7598) F > (7598) 11 > (7598) MyriaScreenII > (7598) http://myriascreen.com/ > (7598) C1(C2C(NCC1)CCC2)=O > (7598) 5-azabicyclo[4.3.0]nonan-2-one > (7598) 2 > (7598) 4 > (7598) 0 > (7598) -2.63329291343689 > (7598) 0.326021641492844 > (7598) 1 > (7598) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.5800 0.2600 0.0000 C 0 0 0 0 0 0 0.5800 -0.7300 0.0000 C 0 0 0 0 0 0 -0.2800 -1.2300 0.0000 C 0 0 0 0 0 0 -1.1300 -0.7300 0.0000 C 0 0 0 0 0 0 -1.1300 0.2600 0.0000 C 0 0 0 0 0 0 -0.2800 0.7700 0.0000 C 0 0 0 0 0 0 -1.9700 -1.2200 0.0000 O 0 0 0 0 0 0 -3.0500 -0.5900 0.0000 C 0 0 0 0 0 0 -0.2800 -2.2100 0.0000 N 0 0 0 0 0 0 1.3400 0.7000 0.0000 C 0 0 0 0 0 0 2.2000 0.2100 0.0000 C 0 0 0 0 0 0 3.0500 0.7000 0.0000 C 0 0 0 0 0 0 3.0500 1.7100 0.0000 C 0 0 0 0 0 0 2.2000 2.2100 0.0000 C 0 0 0 0 0 0 1.3400 1.7100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (7599) ST069354 > (7599) C13H13NO > (7599) 199.252365112305 > (7599) > (7599) 95 > (7599) G > (7599) 11 > (7599) MyriaScreenII > (7599) http://myriascreen.com/ > (7599) c1(cc(N)c(cc1)OC)c1ccccc1 > (7599) 2-methoxy-5-phenylphenylamine > (7599) 2 > (7599) 4 > (7599) 1 > (7599) -3.86378240585327 > (7599) 3.13175678253174 > (7599) 1 > (7599) 2 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.0100 0.0000 N 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.5100 0.0000 N 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.0100 0.0000 C 0 0 0 0 0 0 0.0000 -0.5200 0.0000 C 0 0 0 0 0 0 0.0000 -1.5100 0.0000 O 0 0 0 0 0 0 1.7200 1.4900 0.0000 N 0 0 0 0 0 0 -1.7200 1.4900 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 M END > (7600) ST069382 > (7600) C4H6N4O > (7600) 126.11799621582 > (7600) > (7600) 95 > (7600) H > (7600) 11 > (7600) MyriaScreenII > (7600) http://myriascreen.com/ > (7600) n1c([nH]c(N)cc1=O)N > (7600) 2,6-diaminohydropyrimidin-4-one > (7600) 5 > (7600) 4 > (7600) 0 > (7600) -2.17765426635742 > (7600) -0.014579065144062 > (7600) 1 > (7600) 5 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.4200 0.4900 0.0000 N 0 0 0 0 0 0 -1.2600 0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 1.9500 0.0000 C 0 0 0 0 0 0 -2.9500 1.9500 0.0000 C 0 0 0 0 0 0 -2.9500 0.9700 0.0000 C 0 0 0 0 0 0 -2.1100 0.4900 0.0000 S 0 0 0 0 0 0 -3.7900 0.4900 0.0000 C 0 0 0 0 0 0 -4.6300 0.9700 0.0000 C 0 0 0 0 0 0 -4.6300 1.9400 0.0000 C 0 0 0 0 0 0 -3.7900 2.4300 0.0000 C 0 0 0 0 0 0 -0.4200 2.4300 0.0000 C 0 0 0 0 0 0 0.4200 1.9500 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 1.2600 -0.4900 0.0000 O 0 0 0 0 0 0 2.1100 -0.9700 0.0000 C 0 0 0 0 0 0 2.1100 -1.9500 0.0000 C 0 0 0 0 0 0 2.9500 -2.4300 0.0000 C 0 0 0 0 0 0 3.7900 -1.9500 0.0000 C 0 0 0 0 0 0 3.7900 -0.9700 0.0000 C 0 0 0 0 0 0 2.9500 -0.4900 0.0000 C 0 0 0 0 0 0 2.9500 0.4900 0.0000 Cl 0 0 0 0 0 0 4.6300 -2.4300 0.0000 Cl 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 2 0 2 6 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 3 0 13 14 1 0 13 24 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 23 1 0 20 21 2 0 21 22 1 0 M END > (7601) R478814 > (7601) C17H14Cl2N2O2S > (7601) 381.281829833984 > (7601) > (7601) 96 > (7601) A > (7601) 2 > (7601) MyriaScreenII > (7601) http://myriascreen.com/ > (7601) N(c1c(c2c(s1)CCCC2)C#N)C(COc1ccc(cc1Cl)Cl)=O > (7601) 2-(2,4-dichlorophenoxy)-N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))ac etamide > (7601) 4 > (7601) 4 > (7601) 3 > (7601) -4.88197612762451 > (7601) 4.60655689239502 > (7601) 2 > (7601) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -4.2000 1.9400 0.0000 C 0 0 0 0 0 0 -4.2000 0.9700 0.0000 C 0 0 0 0 0 0 -3.3600 0.4900 0.0000 C 0 0 0 0 0 0 -2.5200 0.9700 0.0000 C 0 0 0 0 0 0 -2.5200 1.9400 0.0000 C 0 0 0 0 0 0 -3.3600 2.4300 0.0000 C 0 0 0 0 0 0 -0.8400 1.9400 0.0000 C 0 0 0 0 0 0 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 0.4900 0.0000 S 0 0 0 0 0 0 0.0000 0.4900 0.0000 N 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 1.6800 -0.4800 0.0000 O 0 0 0 0 0 0 2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 2.5200 -1.9400 0.0000 C 0 0 0 0 0 0 3.3600 -2.4300 0.0000 C 0 0 0 0 0 0 4.2000 -1.9400 0.0000 C 0 0 0 0 0 0 4.2000 -0.9700 0.0000 C 0 0 0 0 0 0 3.3600 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 O 0 0 0 0 0 0 0.0000 2.4300 0.0000 C 0 0 0 0 0 0 0.8400 1.9400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 21 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 21 22 3 0 M END > (7602) R484067 > (7602) C17H16N2O2S > (7602) 312.392333984375 > (7602) > (7602) 96 > (7602) B > (7602) 2 > (7602) MyriaScreenII > (7602) http://myriascreen.com/ > (7602) C1CCc2c(C1)c(c(s2)NC(COc1ccccc1)=O)C#N > (7602) N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))-2-phenoxyacetamide > (7602) 4 > (7602) 4 > (7602) 2 > (7602) -4.42281103134155 > (7602) 3.61028981208801 > (7602) 2 > (7602) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -5.0800 0.4900 0.0000 O 0 0 0 0 0 0 -5.9200 0.9800 0.0000 N 0 0 0 0 0 0 -5.9200 1.9600 0.0000 C 0 0 0 0 0 0 -4.2300 1.9600 0.0000 C 0 0 0 0 0 0 -4.2400 0.9800 0.0000 C 0 0 0 0 0 0 -3.3900 0.4900 0.0000 N 0 0 0 0 0 0 -2.5400 0.9800 0.0000 S 0 0 0 0 0 0 -2.5400 1.9500 0.0000 O 0 0 0 0 0 0 -2.5400 0.0000 0.0000 O 0 0 0 0 0 0 -1.7000 0.4900 0.0000 C 0 0 0 0 0 0 -1.7000 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 -0.9800 0.0000 C 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 0.9800 0.0000 C 0 0 0 0 0 0 0.8400 -0.9800 0.0000 N 0 0 0 0 0 0 1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 2.5400 -0.9800 0.0000 C 0 0 0 0 0 0 3.3800 -0.4900 0.0000 O 0 0 0 0 0 0 4.2300 -0.9800 0.0000 C 0 0 0 0 0 0 4.2300 -1.9600 0.0000 C 0 0 0 0 0 0 5.0800 -2.4500 0.0000 C 0 0 0 0 0 0 5.9200 -1.9600 0.0000 C 0 0 0 0 0 0 5.9200 -0.9800 0.0000 C 0 0 0 0 0 0 5.0800 -0.4900 0.0000 C 0 0 0 0 0 0 5.0800 0.4900 0.0000 Cl 0 0 0 0 0 0 6.7700 -2.4500 0.0000 Cl 0 0 0 0 0 0 1.6900 0.4900 0.0000 O 0 0 0 0 0 0 -3.3800 2.4500 0.0000 C 0 0 0 0 0 0 -6.7700 2.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 30 1 0 4 5 2 0 4 29 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 17 28 2 0 18 19 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 27 1 0 24 25 2 0 25 26 1 0 M END > (7603) R490016 > (7603) C19H17Cl2N3O5S > (7603) 470.332611083984 > (7603) > (7603) 96 > (7603) C > (7603) 2 > (7603) MyriaScreenII > (7603) http://myriascreen.com/ > (7603) o1nc(c(c1NS(=O)(=O)c1ccc(cc1)NC(COc1ccc(cc1Cl)Cl)=O)C)C > (7603) 2-(2,4-dichlorophenoxy)-N-(4-{[(3,4-dimethylisoxazol-5-yl)amino]sulfonyl}pheny l)acetamide > (7603) 8 > (7603) 4 > (7603) 3 > (7603) -4.82577419281006 > (7603) 3.53251624107361 > (7603) 5 > (7603) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -5.0600 0.7300 0.0000 S 0 0 0 0 0 0 -5.9100 1.2200 0.0000 C 0 0 0 0 0 0 -5.9100 2.1900 0.0000 C 0 0 0 0 0 0 -4.2200 2.1900 0.0000 N 0 0 0 0 0 0 -4.2200 1.2200 0.0000 C 0 0 0 0 0 0 -3.3800 0.7300 0.0000 N 0 0 0 0 0 0 -2.5300 1.2200 0.0000 S 0 0 0 0 0 0 -2.5300 2.1900 0.0000 O 0 0 0 0 0 0 -2.5400 0.2400 0.0000 O 0 0 0 0 0 0 -1.6900 0.7300 0.0000 C 0 0 0 0 0 0 -1.6900 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8500 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.7300 0.0000 C 0 0 0 0 0 0 -0.8500 1.2200 0.0000 C 0 0 0 0 0 0 0.8400 -0.7300 0.0000 N 0 0 0 0 0 0 1.6800 -0.2500 0.0000 C 0 0 0 0 0 0 2.5300 -0.7300 0.0000 C 0 0 0 0 0 0 3.3700 -0.2500 0.0000 O 0 0 0 0 0 0 4.2200 -0.7300 0.0000 C 0 0 0 0 0 0 4.2200 -1.7100 0.0000 C 0 0 0 0 0 0 5.0600 -2.1900 0.0000 C 0 0 0 0 0 0 5.9100 -1.7100 0.0000 C 0 0 0 0 0 0 5.9100 -0.7300 0.0000 C 0 0 0 0 0 0 5.0600 -0.2500 0.0000 C 0 0 0 0 0 0 1.6800 0.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 17 26 2 0 18 19 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (7604) R490067 > (7604) C17H15N3O4S2 > (7604) 389.455932617188 > (7604) > (7604) 96 > (7604) D > (7604) 2 > (7604) MyriaScreenII > (7604) http://myriascreen.com/ > (7604) s1ccnc1NS(=O)(=O)c1ccc(cc1)NC(COc1ccccc1)=O > (7604) 2-phenoxy-N-{4-[(1,3-thiazol-2-ylamino)sulfonyl]phenyl}acetamide > (7604) 7 > (7604) 4 > (7604) 2 > (7604) -4.19958400726318 > (7604) 2.18159556388855 > (7604) 4 > (7604) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 30 0 0 0 0 0 0 0 0999 V2000 -2.1100 -0.7300 0.0000 C 0 0 0 0 0 0 -2.1100 -1.7100 0.0000 C 0 0 0 0 0 0 -1.2700 -2.2000 0.0000 N 0 0 0 0 0 0 -0.4200 -1.7100 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2700 -0.7300 0.0000 C 0 0 0 0 0 0 1.2700 -1.7100 0.0000 C 0 0 0 0 0 0 0.4200 -2.2000 0.0000 N 0 0 0 0 0 0 2.1100 -2.2000 0.0000 C 0 0 0 0 0 0 2.1100 -3.1700 0.0000 C 0 0 0 0 0 0 2.9600 -3.6600 0.0000 C 0 0 0 0 0 0 3.8000 -3.1700 0.0000 C 0 0 0 0 0 0 3.8000 -2.2000 0.0000 C 0 0 0 0 0 0 2.9600 -1.7100 0.0000 C 0 0 0 0 0 0 0.4200 0.7300 0.0000 C 0 0 0 0 0 0 1.2700 1.2200 0.0000 C 0 0 0 0 0 0 1.2700 2.2000 0.0000 C 0 0 0 0 0 0 0.4200 2.6800 0.0000 C 0 0 0 0 0 0 -0.4200 2.2000 0.0000 C 0 0 0 0 0 0 -0.4200 1.2200 0.0000 C 0 0 0 0 0 0 0.4200 3.6600 0.0000 Cl 0 0 0 0 0 0 -2.9600 -2.2000 0.0000 C 0 0 0 0 0 0 -3.8000 -1.7100 0.0000 C 0 0 0 0 0 0 -3.8000 -0.7300 0.0000 C 0 0 0 0 0 0 -2.9600 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 16 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (7605) R490695 > (7605) C22H16ClN3 > (7605) 357.841949462891 > (7605) > (7605) 96 > (7605) E > (7605) 2 > (7605) MyriaScreenII > (7605) http://myriascreen.com/ > (7605) c12c(nc3n2C(C=C(N3)c2ccccc2)c2ccc(cc2)Cl)cccc1 > (7605) 4-(4-chlorophenyl)-2-phenyl-1,4,5-trihydropyrimidino[1,2-a]benzimidazole > (7605) 3 > (7605) 3 > (7605) 0 > (7605) -5.59051132202148 > (7605) 6.31791687011719 > (7605) 0 > (7605) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 1.2400 -1.6700 0.0000 S 0 0 0 0 0 0 0.4100 -1.1900 0.0000 C 0 0 0 0 0 0 0.4100 -0.2400 0.0000 N 0 0 0 0 0 0 2.0600 -0.2400 0.0000 C 0 0 0 0 0 0 2.0600 -1.1900 0.0000 C 0 0 0 0 0 0 2.8900 0.2400 0.0000 O 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 -1.2400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0600 0.2400 0.0000 C 0 0 0 0 0 0 -2.0600 1.1900 0.0000 C 0 0 0 0 0 0 -1.2400 1.6700 0.0000 C 0 0 0 0 0 0 -0.4100 1.1900 0.0000 C 0 0 0 0 0 0 -2.8900 1.6700 0.0000 Br 0 0 0 0 0 0 -0.4100 -1.6700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 14 2 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 M END > (7606) R490784 > (7606) C9H6BrNO2S > (7606) 272.122192382813 > (7606) > (7606) 96 > (7606) F > (7606) 2 > (7606) MyriaScreenII > (7606) http://myriascreen.com/ > (7606) S1C(N(C(C1)=O)c1ccc(cc1)Br)=O > (7606) 3-(4-bromophenyl)-1,3-thiazolidine-2,4-dione > (7606) 3 > (7606) 4 > (7606) 0 > (7606) -3.28651690483093 > (7606) 1.16914737224579 > (7606) 2 > (7606) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.7300 -1.5000 0.0000 N 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -3.0000 0.0000 N 0 0 0 0 0 0 0.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 3.0000 0.0000 F 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.5000 0.0000 O 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 O 0 0 0 0 0 0 0.8700 -3.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -3.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 19 2 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 1 0 14 17 2 0 15 16 1 0 M END > (7607) R491365 > (7607) C13H13FN2O3 > (7607) 264.256317138672 > (7607) > (7607) 96 > (7607) G > (7607) 2 > (7607) MyriaScreenII > (7607) http://myriascreen.com/ > (7607) N1C(NC(=C(C1c1ccc(cc1)F)C(OC)=O)C)=O > (7607) methyl 6-(4-fluorophenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylat e > (7607) 5 > (7607) 4 > (7607) 2 > (7607) -3.74168848991394 > (7607) 2.68138480186462 > (7607) 3 > (7607) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 N 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 O 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 O 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 O 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 8 9 1 0 10 11 2 0 11 12 1 0 11 16 1 0 12 13 2 0 12 14 1 0 14 15 1 0 16 17 1 0 M END > (7608) R492736 > (7608) C13H15NO3 > (7608) 233.267044067383 > (7608) > (7608) 96 > (7608) H > (7608) 2 > (7608) MyriaScreenII > (7608) http://myriascreen.com/ > (7608) c12c(c(nc(c1)O)CC)cc(c(c2)OC)OC > (7608) 1-ethyl-6,7-dimethoxyisoquinolin-3-ol > (7608) 4 > (7608) 4 > (7608) 4 > (7608) -3.86385703086853 > (7608) 3.0158588886261 > (7608) 3 > (7608) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 -1.6800 1.9400 0.0000 C 0 0 0 0 0 0 -1.6800 0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 0.4800 0.0000 O 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 1.9400 0.0000 N 0 0 0 0 0 0 0.8400 0.4800 0.0000 C 0 0 0 0 0 0 0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 2.5200 -0.4800 0.0000 N 0 0 0 0 0 0 2.5200 0.4800 0.0000 C 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 3.3600 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 -1.9400 0.0000 C 0 0 0 0 0 0 0.8400 -2.4200 0.0000 C 0 0 0 0 0 0 0.0000 -1.9400 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 -2.5200 0.4800 0.0000 C 0 0 0 0 0 0 -3.3600 0.9700 0.0000 C 0 0 0 0 0 0 -3.3600 1.9400 0.0000 C 0 0 0 0 0 0 -2.5200 2.4200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 16 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (7609) R493473 > (7609) C17H12N2O > (7609) 260.295166015625 > (7609) > (7609) 96 > (7609) A > (7609) 3 > (7609) MyriaScreenII > (7609) http://myriascreen.com/ > (7609) c12c(oc(n2)c2c3c(nc(c2)C)cccc3)cccc1 > (7609) 2-(2-methyl-4-quinolyl)benzoxazole > (7609) 3 > (7609) 4 > (7609) 1 > (7609) -4.62325620651245 > (7609) 4.26596355438232 > (7609) 1 > (7609) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 22 0 0 0 0 0 0 0 0999 V2000 -3.3500 1.2100 0.0000 C 0 0 0 0 0 0 -3.3500 0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -2.5100 1.6900 0.0000 C 0 0 0 0 0 0 0.0000 1.2100 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 O 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 1.6800 -1.6900 0.0000 C 0 0 0 0 0 0 2.5100 -1.2100 0.0000 N 0 0 0 0 0 0 2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 2.5100 1.6900 0.0000 C 0 0 0 0 0 0 3.3500 1.2100 0.0000 C 0 0 0 0 0 0 3.3500 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (7610) R493511 > (7610) C16H10N2O > (7610) 246.268280029297 > (7610) > (7610) 96 > (7610) B > (7610) 3 > (7610) MyriaScreenII > (7610) http://myriascreen.com/ > (7610) c1ccc2c(c1)nc(o2)c1ccnc2c1cccc2 > (7610) 2-(4-quinolyl)benzoxazole > (7610) 3 > (7610) 4 > (7610) 1 > (7610) -4.4005012512207 > (7610) 3.79552388191223 > (7610) 1 > (7610) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 S 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 N 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 N 0 0 0 0 0 0 4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 13 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 24 2 0 8 9 1 0 8 14 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 21 23 1 0 M END > (7611) R494992 > (7611) C20H16N2OS > (7611) 332.425933837891 > (7611) > (7611) 96 > (7611) C > (7611) 3 > (7611) MyriaScreenII > (7611) http://myriascreen.com/ > (7611) c1c2c3c(cc1)C(C(/Sc3ccc2)=N\c1ccc(cc1)N(C)C)=O > (7611) > (7611) 3 > (7611) 4 > (7611) 0 > (7611) -5.21911907196045 > (7611) 5.18790054321289 > (7611) 1 > (7611) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.4200 -0.9700 0.0000 S 0 0 0 0 0 0 -1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 0.4900 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 2.1000 -0.4900 0.0000 C 0 0 0 0 0 0 2.9500 -0.9700 0.0000 C 0 0 0 0 0 0 2.9500 -1.9500 0.0000 C 0 0 0 0 0 0 3.7900 -2.4300 0.0000 C 0 0 0 0 0 0 4.6300 -1.9500 0.0000 C 0 0 0 0 0 0 4.6300 -0.9700 0.0000 C 0 0 0 0 0 0 3.7900 -0.4900 0.0000 C 0 0 0 0 0 0 5.4700 -2.4300 0.0000 F 0 0 0 0 0 0 1.2600 -1.9400 0.0000 C 0 0 0 0 0 0 0.4200 -2.4300 0.0000 N 0 0 0 0 0 0 -2.1000 0.9700 0.0000 C 0 0 0 0 0 0 -2.9500 0.4900 0.0000 C 0 0 0 0 0 0 -3.7900 0.9700 0.0000 C 0 0 0 0 0 0 -3.7900 1.9500 0.0000 C 0 0 0 0 0 0 -2.9500 2.4300 0.0000 C 0 0 0 0 0 0 -2.1000 1.9500 0.0000 C 0 0 0 0 0 0 -4.6300 2.4300 0.0000 O 0 0 0 0 0 0 -5.4700 1.9500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 17 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 15 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 3 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 M END > (7612) R498254 > (7612) C19H13FN2OS > (7612) 336.389495849609 > (7612) > (7612) 96 > (7612) D > (7612) 3 > (7612) MyriaScreenII > (7612) http://myriascreen.com/ > (7612) s1cc(nc1/C(=C\c1ccc(cc1)F)C#N)c1ccc(cc1)OC > (7612) (2E)-3-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)(1,3-thiazol-2-yl)]prop-2-enenit rile > (7612) 3 > (7612) 4 > (7612) 1 > (7612) -4.93530750274658 > (7612) 4.70574378967285 > (7612) 1 > (7612) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.9400 0.0000 S 0 0 0 0 0 0 -0.8100 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8100 0.4700 0.0000 C 0 0 0 0 0 0 0.8200 0.4700 0.0000 N 0 0 0 0 0 0 0.8100 -0.4700 0.0000 C 0 0 0 0 0 0 1.6300 -0.9400 0.0000 C 0 0 0 0 0 0 2.4500 -0.4700 0.0000 C 0 0 0 0 0 0 3.2600 -0.9500 0.0000 C 0 0 0 0 0 0 3.2600 -1.8900 0.0000 C 0 0 0 0 0 0 4.9000 -1.8900 0.0000 C 0 0 0 0 0 0 4.9000 -0.9500 0.0000 C 0 0 0 0 0 0 4.0800 -0.4700 0.0000 O 0 0 0 0 0 0 1.6300 -1.8900 0.0000 C 0 0 0 0 0 0 0.8100 -2.3600 0.0000 N 0 0 0 0 0 0 -1.6300 0.9400 0.0000 C 0 0 0 0 0 0 -2.4500 0.4700 0.0000 C 0 0 0 0 0 0 -3.2600 0.9400 0.0000 C 0 0 0 0 0 0 -3.2600 1.8900 0.0000 C 0 0 0 0 0 0 -2.4500 2.3600 0.0000 C 0 0 0 0 0 0 -1.6300 1.8900 0.0000 C 0 0 0 0 0 0 -4.0800 2.3600 0.0000 O 0 0 0 0 0 0 -4.9000 1.8900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 15 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 13 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 3 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 M END > (7613) R498351 > (7613) C17H12N2O2S > (7613) 308.360565185547 > (7613) > (7613) 96 > (7613) E > (7613) 3 > (7613) MyriaScreenII > (7613) http://myriascreen.com/ > (7613) s1cc(nc1/C(=C\c1ccco1)C#N)c1ccc(cc1)OC > (7613) (2E)-3-(2-furyl)-2-[4-(4-methoxyphenyl)(1,3-thiazol-2-yl)]prop-2-enenitrile > (7613) 4 > (7613) 4 > (7613) 2 > (7613) -4.55495262145996 > (7613) 3.87196350097656 > (7613) 2 > (7613) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -2.1100 -1.4600 0.0000 C 0 0 0 0 0 0 -2.1100 -2.4400 0.0000 C 0 0 0 0 0 0 -1.2700 -2.9200 0.0000 O 0 0 0 0 0 0 -0.4200 -2.4400 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4600 0.0000 C 0 0 0 0 0 0 -1.2700 -0.9700 0.0000 C 0 0 0 0 0 0 -1.2700 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 1.4600 0.0000 C 0 0 0 0 0 0 -1.2700 1.9500 0.0000 C 0 0 0 0 0 0 -2.1100 1.4600 0.0000 C 0 0 0 0 0 0 -2.1100 0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 2.9200 0.0000 C 0 0 0 0 0 0 1.2700 -1.4600 0.0000 C 0 0 0 0 0 0 1.2700 -2.4400 0.0000 N 0 0 0 0 0 0 0.4200 -2.9200 0.0000 N 0 0 0 0 0 0 2.1100 -0.9700 0.0000 C 0 0 0 0 0 0 2.9500 -1.4600 0.0000 C 0 0 0 0 0 0 3.8000 -0.9700 0.0000 C 0 0 0 0 0 0 3.8000 0.0000 0.0000 C 0 0 0 0 0 0 2.9500 0.4900 0.0000 C 0 0 0 0 0 0 2.1100 0.0000 0.0000 C 0 0 0 0 0 0 -2.9500 -2.9200 0.0000 N 0 0 0 0 0 0 -2.9500 -0.9700 0.0000 C 0 0 0 0 0 0 -3.8000 -1.4600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 24 25 3 0 M END > (7614) R498467 > (7614) C20H16N4O > (7614) 328.373413085938 > (7614) > (7614) 96 > (7614) F > (7614) 3 > (7614) MyriaScreenII > (7614) http://myriascreen.com/ > (7614) C1(=C(Oc2c(C1c1ccc(cc1)C)c(n[nH]2)c1ccccc1)N)C#N > (7614) 6-amino-4-(4-methylphenyl)-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile > (7614) 5 > (7614) 4 > (7614) 0 > (7614) -4.54751968383789 > (7614) 4.10563325881958 > (7614) 1 > (7614) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -3.0000 0.0000 O 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.5000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 3.0000 0.0000 C 0 0 0 0 0 0 1.3000 3.5000 0.0000 C 0 0 0 0 0 0 0.4300 3.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -1.5000 0.0000 C 0 0 0 0 0 0 -2.1600 -2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -3.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -3.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -3.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 O 0 0 0 0 0 0 2.1700 -3.0000 0.0000 N 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 23 24 3 0 M END > (7615) R498696 > (7615) C20H22N2O2 > (7615) 322.406951904297 > (7615) > (7615) 96 > (7615) G > (7615) 3 > (7615) MyriaScreenII > (7615) http://myriascreen.com/ > (7615) C1(=C(OC2=C(C1CCc1ccccc1)C(CC(C2)(C)C)=O)N)C#N > (7615) 2-amino-7,7-dimethyl-5-oxo-4-(2-phenylethyl)-4H-6,7,8-trihydrochromene-3-carbo nitrile > (7615) 4 > (7615) 4 > (7615) 2 > (7615) -4.64867162704468 > (7615) 3.99421620368958 > (7615) 2 > (7615) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 28 0 0 0 0 0 0 0 0999 V2000 1.2000 1.1600 0.0000 C 0 0 0 0 0 0 0.4000 1.6200 0.0000 C 0 0 0 0 0 0 -0.4000 1.1600 0.0000 N 0 0 0 0 0 0 -0.4000 0.2300 0.0000 C 0 0 0 0 0 0 0.4000 -0.2300 0.0000 N 0 0 0 0 0 0 0.4000 -1.1600 0.0000 C 0 0 0 0 0 0 -0.4000 -1.6200 0.0000 C 0 0 0 0 0 0 -1.2000 -1.1600 0.0000 C 0 0 0 0 0 0 -1.2000 -0.2300 0.0000 C 0 0 0 0 0 0 -2.0100 0.2300 0.0000 C 0 0 0 0 0 0 -2.8100 -0.2300 0.0000 N 0 0 0 0 0 0 -2.0100 -1.6200 0.0000 C 0 0 0 0 0 0 -2.0100 -2.5500 0.0000 C 0 0 0 0 0 0 -1.2000 -3.0100 0.0000 C 0 0 0 0 0 0 1.2000 -1.6200 0.0000 N 0 0 0 0 0 0 2.0100 -1.1600 0.0000 C 0 0 0 0 0 0 2.8100 -1.6200 0.0000 N 0 0 0 0 0 0 2.0100 -3.0100 0.0000 C 0 0 0 0 0 0 1.2000 -2.5500 0.0000 C 0 0 0 0 0 0 2.0100 -0.2300 0.0000 C 0 0 0 0 0 0 0.4000 2.5500 0.0000 C 0 0 0 0 0 0 1.2000 3.0100 0.0000 C 0 0 0 0 0 0 2.0100 2.5500 0.0000 C 0 0 0 0 0 0 2.0100 1.6200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 15 1 0 7 8 1 0 7 14 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 12 13 1 0 13 14 1 0 15 16 1 0 15 19 1 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (7616) R498882 > (7616) C19H15N5 > (7616) 313.361785888672 > (7616) > (7616) 96 > (7616) H > (7616) 3 > (7616) MyriaScreenII > (7616) http://myriascreen.com/ > (7616) c12c(nc3n2c(c2c(c3C#N)CCC2)n2c(ncc2)C)cccc1 > (7616) 11-(2-methylimidazolyl)-1,2,3,10-tetrahydrobenzimidazolo[1,2-a]cyclopenta[2,1- d]pyridine-4-carbonitrile > (7616) 5 > (7616) 4 > (7616) 0 > (7616) -4.88486480712891 > (7616) 4.30350780487061 > (7616) 0 > (7616) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.4100 -0.9400 0.0000 S 0 0 0 0 0 0 -1.2200 -0.4700 0.0000 C 0 0 0 0 0 0 -1.2200 0.4700 0.0000 C 0 0 0 0 0 0 0.4100 0.4700 0.0000 N 0 0 0 0 0 0 0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 1.2200 -0.9400 0.0000 C 0 0 0 0 0 0 2.0400 -0.4700 0.0000 C 0 0 0 0 0 0 2.8500 -0.9500 0.0000 C 0 0 0 0 0 0 2.8500 -1.8900 0.0000 C 0 0 0 0 0 0 4.4900 -1.8900 0.0000 C 0 0 0 0 0 0 4.4900 -0.9500 0.0000 C 0 0 0 0 0 0 3.6700 -0.4700 0.0000 S 0 0 0 0 0 0 1.2200 -1.8900 0.0000 C 0 0 0 0 0 0 0.4000 -2.3600 0.0000 N 0 0 0 0 0 0 -2.0400 0.9400 0.0000 C 0 0 0 0 0 0 -2.8500 0.4700 0.0000 C 0 0 0 0 0 0 -3.6700 0.9400 0.0000 C 0 0 0 0 0 0 -3.6700 1.8900 0.0000 C 0 0 0 0 0 0 -2.8500 2.3600 0.0000 C 0 0 0 0 0 0 -2.0400 1.8900 0.0000 C 0 0 0 0 0 0 -4.4900 2.3600 0.0000 Cl 0 0 0 0 0 0 -2.8500 -0.4700 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 15 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 13 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 3 0 15 16 2 0 15 20 1 0 16 17 1 0 16 22 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (7617) R499137 > (7617) C16H8Cl2N2S2 > (7617) 363.290405273438 > (7617) > (7617) 96 > (7617) A > (7617) 4 > (7617) MyriaScreenII > (7617) http://myriascreen.com/ > (7617) s1cc(nc1/C(=C\c1cccs1)C#N)c1c(cc(cc1)Cl)Cl > (7617) (2E)-2-[4-(2,4-dichlorophenyl)(1,3-thiazol-2-yl)]-3-(2-thienyl)prop-2-enenitri le > (7617) 2 > (7617) 4 > (7617) 3 > (7617) -5.1282262802124 > (7617) 5.34679841995239 > (7617) 0 > (7617) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.4500 0.0000 N 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 0.0000 0.0000 C 0 0 0 0 0 0 0.8400 0.0000 0.0000 N 0 0 0 0 0 0 0.8300 -0.9700 0.0000 C 0 0 0 0 0 0 1.3400 -1.2600 0.0000 S 0 0 0 0 0 0 1.6800 0.4800 0.0000 C 0 0 0 0 0 0 2.5200 0.0000 0.0000 C 0 0 0 0 0 0 3.3500 0.4800 0.0000 C 0 0 0 0 0 0 3.3500 1.4500 0.0000 C 0 0 0 0 0 0 2.5100 1.9400 0.0000 C 0 0 0 0 0 0 1.6800 1.4500 0.0000 C 0 0 0 0 0 0 2.5100 2.9000 0.0000 C 0 0 0 0 0 0 2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 -1.4500 0.0000 C 0 0 0 0 0 0 -1.6800 -2.4200 0.0000 C 0 0 0 0 0 0 -2.5200 -2.9000 0.0000 C 0 0 0 0 0 0 -3.3500 -2.4200 0.0000 C 0 0 0 0 0 0 -3.3500 -1.4500 0.0000 C 0 0 0 0 0 0 -2.5100 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (7618) R506958 > (7618) C17H16N2S > (7618) 280.393524169922 > (7618) > (7618) 96 > (7618) B > (7618) 4 > (7618) MyriaScreenII > (7618) http://myriascreen.com/ > (7618) [nH]1c(cn(c1=S)c1c(ccc(c1)C)C)c1ccccc1 > (7618) 1-(2,5-dimethylphenyl)-4-phenyl-4-imidazoline-2-thione > (7618) 2 > (7618) 4 > (7618) 0 > (7618) -4.78261375427246 > (7618) 4.88842296600342 > (7618) 0 > (7618) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -3.7800 0.4800 0.0000 N 0 0 0 0 0 0 -3.7800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9400 -0.9700 0.0000 N 0 0 0 0 0 0 -2.1000 -0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 0.4800 0.0000 C 0 0 0 0 0 0 -2.9400 0.9700 0.0000 C 0 0 0 0 0 0 -2.9400 1.9400 0.0000 O 0 0 0 0 0 0 -0.4200 0.4800 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 N 0 0 0 0 0 0 0.4200 -0.9700 0.0000 S 0 0 0 0 0 0 1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 2.1000 -0.9700 0.0000 C 0 0 0 0 0 0 2.9400 -0.4800 0.0000 C 0 0 0 0 0 0 3.7800 -0.9700 0.0000 C 0 0 0 0 0 0 4.6200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.9700 0.0000 C 0 0 0 0 0 0 1.2600 0.4800 0.0000 C 0 0 0 0 0 0 2.1000 0.9700 0.0000 C 0 0 0 0 0 0 1.2600 1.4500 0.0000 C 0 0 0 0 0 0 -2.9400 -1.9400 0.0000 C 0 0 0 0 0 0 -4.6200 -0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 22 2 0 3 4 1 0 3 21 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 1 0 18 20 2 0 M END > (7619) R507172 > (7619) C15H22N4O2S > (7619) 322.431427001953 > (7619) > (7619) 96 > (7619) C > (7619) 4 > (7619) MyriaScreenII > (7619) http://myriascreen.com/ > (7619) [nH]1c(n(c2c(c1=O)n(c(n2)SCCCCC)CC(C)=C)C)=O > (7619) 3-methyl-7-(2-methylprop-2-enyl)-8-pentylthio-1,3,7-trihydropurine-2,6-dione > (7619) 6 > (7619) 4 > (7619) 7 > (7619) -4.47539043426514 > (7619) 3.42823576927185 > (7619) 2 > (7619) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -2.9200 0.0000 0.0000 O 0 0 0 0 0 0 -3.7600 0.4800 0.0000 C 0 0 0 0 0 0 -3.7600 1.4500 0.0000 C 0 0 0 0 0 0 -2.0900 1.4500 0.0000 C 0 0 0 0 0 0 -2.0900 0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4100 0.0000 0.0000 C 0 0 0 0 0 0 0.4100 -0.9700 0.0000 C 0 0 0 0 0 0 1.2500 -1.4500 0.0000 C 0 0 0 0 0 0 2.0900 -0.9700 0.0000 C 0 0 0 0 0 0 2.0900 0.0000 0.0000 C 0 0 0 0 0 0 1.2500 0.4800 0.0000 C 0 0 0 0 0 0 2.9200 0.4800 0.0000 O 0 0 0 0 0 0 3.7600 0.0000 0.0000 C 0 0 0 0 0 0 3.7600 -0.9700 0.0000 C 0 0 0 0 0 0 2.9200 -1.4500 0.0000 O 0 0 0 0 0 0 -1.2600 -0.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 18 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 17 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (7620) R508101 > (7620) C13H11NO4 > (7620) 245.234680175781 > (7620) > (7620) 96 > (7620) D > (7620) 4 > (7620) MyriaScreenII > (7620) http://myriascreen.com/ > (7620) o1cccc1C(Nc1ccc2c(c1)OCCO2)=O > (7620) N-(2H,3H-benzo[e]1,4-dioxan-6-yl)-2-furylcarboxamide > (7620) 5 > (7620) 4 > (7620) 1 > (7620) -3.35621237754822 > (7620) 1.52202701568604 > (7620) 4 > (7620) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -0.4200 -0.7300 0.0000 S 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 0.4300 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -0.7300 0.0000 N 0 0 0 0 0 0 2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 2.1100 0.7300 0.0000 O 0 0 0 0 0 0 2.9600 -0.7300 0.0000 C 0 0 0 0 0 0 2.9600 -1.7100 0.0000 C 0 0 0 0 0 0 3.8000 -2.2000 0.0000 C 0 0 0 0 0 0 4.6500 -1.7100 0.0000 C 0 0 0 0 0 0 4.6500 -0.7300 0.0000 C 0 0 0 0 0 0 3.8000 -0.2500 0.0000 C 0 0 0 0 0 0 5.4900 -2.2000 0.0000 O 0 0 0 0 0 0 6.3400 -1.7100 0.0000 C 0 0 0 0 0 0 -2.1100 -0.7300 0.0000 S 0 0 0 0 0 0 -2.9600 -0.2400 0.0000 C 0 0 0 0 0 0 -3.8000 -0.7300 0.0000 C 0 0 0 0 0 0 -4.6500 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6500 0.7300 0.0000 C 0 0 0 0 0 0 -3.8000 1.2200 0.0000 C 0 0 0 0 0 0 -2.9600 0.7300 0.0000 C 0 0 0 0 0 0 -5.4900 1.2200 0.0000 N 0 0 0 0 0 0 -6.3400 0.7300 0.0000 O 0 0 0 0 0 0 -5.4900 2.2000 0.0000 O 0 0 0 0 0 0 -2.1100 -1.7100 0.0000 O 0 0 0 0 0 0 -2.1100 0.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 17 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 17 18 1 0 17 27 2 0 17 28 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 2 0 24 26 1 0 M CHG 2 24 1 26 -1 M END > (7621) R508217 > (7621) C17H13N3O6S2 > (7621) 419.438842773438 > (7621) > (7621) 96 > (7621) E > (7621) 4 > (7621) MyriaScreenII > (7621) http://myriascreen.com/ > (7621) s1c(cnc1NC(=O)c1ccc(cc1)OC)S(c1ccc(cc1)[N+](=O)[O-])(=O)=O > (7621) (4-methoxyphenyl)-N-{5-[(4-nitrophenyl)sulfonyl](1,3-thiazol-2-yl)}carboxamide > (7621) 9 > (7621) 4 > (7621) 1 > (7621) -4.2562780380249 > (7621) 1.94692611694336 > (7621) 6 > (7621) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 28 0 0 0 0 0 0 0 0999 V2000 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 S 0 0 0 0 0 0 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 S 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.2500 0.0000 C 0 0 0 0 0 0 5.2000 -0.2500 0.0000 C 0 0 0 0 0 0 6.0600 0.2500 0.0000 C 0 0 0 0 0 0 6.0600 1.2500 0.0000 C 0 0 0 0 0 0 5.2000 1.7500 0.0000 C 0 0 0 0 0 0 4.3300 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 O 0 0 0 0 0 0 0.0000 1.7500 0.0000 O 0 0 0 0 0 0 -0.8700 1.2500 0.0000 O 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 O 0 0 0 0 0 0 -4.3300 -1.7500 0.0000 N 0 0 0 0 0 0 -5.2000 -1.2500 0.0000 C 0 0 0 0 0 0 -6.0600 -1.7500 0.0000 C 0 0 0 0 0 0 -5.2000 -0.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 22 2 0 7 23 2 0 8 9 1 0 9 10 1 0 9 19 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 19 21 2 0 24 25 1 0 25 26 1 0 25 27 2 0 M END > (7622) R508276 > (7622) C18H20N2O5S2 > (7622) 408.499267578125 > (7622) > (7622) 96 > (7622) F > (7622) 4 > (7622) MyriaScreenII > (7622) http://myriascreen.com/ > (7622) c1(ccc(cc1)S(NC(CSCc1ccccc1)C(O)=O)(=O)=O)NC(C)=O > (7622) (2R)-2-({[4-(acetylamino)phenyl]sulfonyl}amino)-3-(phenylmethylthio)propanoic acid > (7622) 7 > (7622) 4 > (7622) 5 > (7622) -4.18630123138428 > (7622) 2.21892929077148 > (7622) 5 > (7622) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 23 0 0 1 0 0 0 0 0999 V2000 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 S 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 1 0 0 0 2.7300 0.5700 0.0000 H 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 O 0 0 0 0 0 0 1.3000 1.7500 0.0000 O 0 0 0 0 0 0 0.4300 1.2500 0.0000 O 0 0 0 0 0 0 0.4300 -0.7500 0.0000 O 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 N 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 18 2 0 7 19 2 0 9 8 1 0 9 10 1 1 9 11 1 0 9 15 1 0 11 12 1 0 12 13 1 0 12 14 1 0 15 16 1 0 15 17 2 0 20 21 1 0 21 22 1 0 21 23 2 0 M END > (7623) R508322 > (7623) C14H20N2O5S > (7623) 328.389282226563 > (7623) > (7623) 96 > (7623) G > (7623) 4 > (7623) MyriaScreenII > (7623) http://myriascreen.com/ > (7623) c1(ccc(cc1)S(N[C@@H](CC(C)C)C(O)=O)(=O)=O)NC(C)=O > (7623) (2S)-2-({[4-(acetylamino)phenyl]sulfonyl}amino)-4-methylpentanoic acid > (7623) 7 > (7623) 4 > (7623) 4 > (7623) -3.57458567619324 > (7623) 1.49823486804962 > (7623) 5 > (7623) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 23 0 0 1 0 0 0 0 0999 V2000 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 S 0 0 0 0 0 0 1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 1 0 0 0 3.1600 0.5800 0.0000 H 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 4.3300 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 O 0 0 0 0 0 0 1.7300 1.7500 0.0000 O 0 0 0 0 0 0 0.8700 1.2500 0.0000 O 0 0 0 0 0 0 0.8700 -0.7500 0.0000 O 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 N 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 18 2 0 7 19 2 0 9 8 1 0 9 10 1 1 9 11 1 0 9 15 1 0 11 12 1 0 11 13 1 0 13 14 1 0 15 16 1 0 15 17 2 0 20 21 1 0 21 22 1 0 21 23 2 0 M END > (7624) R508330 > (7624) C14H20N2O5S > (7624) 328.389282226563 > (7624) > (7624) 96 > (7624) H > (7624) 4 > (7624) MyriaScreenII > (7624) http://myriascreen.com/ > (7624) c1(ccc(cc1)S(N[C@@H](C(C)CC)C(O)=O)(=O)=O)NC(C)=O > (7624) (2S,3R)-2-({[4-(acetylamino)phenyl]sulfonyl}amino)-3-methylpentanoic acid > (7624) 7 > (7624) 4 > (7624) 4 > (7624) -3.57458829879761 > (7624) 1.49823772907257 > (7624) 5 > (7624) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 22 0 0 0 0 0 0 0 0999 V2000 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -2.1600 0.5000 0.0000 C 0 0 0 0 0 0 -1.2900 0.0000 0.0000 C 0 0 0 0 0 0 -1.2900 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 S 0 0 0 0 0 0 0.4300 0.0000 0.0000 N 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 N 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 4.7600 0.5000 0.0000 C 0 0 0 0 0 0 5.6300 0.0000 0.0000 O 0 0 0 0 0 0 4.7600 1.5000 0.0000 O 0 0 0 0 0 0 2.1700 -1.0000 0.0000 O 0 0 0 0 0 0 -0.4300 1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 O 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 N 0 0 0 0 0 0 -4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 -5.6300 -1.5000 0.0000 C 0 0 0 0 0 0 -4.7600 0.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 17 2 0 7 18 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 16 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 19 20 1 0 20 21 1 0 20 22 2 0 M END > (7625) R508462 > (7625) C12H15N3O6S > (7625) 329.333709716797 > (7625) > (7625) 96 > (7625) A > (7625) 5 > (7625) MyriaScreenII > (7625) http://myriascreen.com/ > (7625) c1(ccc(cc1)S(NCC(NCC(O)=O)=O)(=O)=O)NC(C)=O > (7625) 2-[2-({[4-(acetylamino)phenyl]sulfonyl}amino)acetylamino]acetic acid > (7625) 9 > (7625) 4 > (7625) 5 > (7625) -2.5369188785553 > (7625) -1.49426305294037 > (7625) 6 > (7625) 4 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 1.3000 -1.5000 0.0000 O 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.5000 0.0000 O 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 2 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > (7626) R508497 > (7626) C16H10O4 > (7626) 266.252990722656 > (7626) > (7626) 96 > (7626) B > (7626) 5 > (7626) MyriaScreenII > (7626) http://myriascreen.com/ > (7626) c12c(cc(c(o1)=O)C(=O)c1ccccc1)ccc(c2)O > (7626) 7-hydroxy-3-(phenylcarbonyl)chromen-2-one > (7626) 4 > (7626) 4 > (7626) 2 > (7626) -3.84404969215393 > (7626) 2.67998194694519 > (7626) 4 > (7626) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 O 0 0 0 0 0 0 3.9000 -1.2500 0.0000 O 0 0 0 0 0 0 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 2.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 O 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.7500 0.0000 O 0 0 0 0 0 0 -3.0300 -2.2500 0.0000 O 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 17 21 1 0 18 19 1 0 18 20 2 0 M END > (7627) R508594 > (7627) C16H16O5 > (7627) 288.300048828125 > (7627) > (7627) 96 > (7627) C > (7627) 5 > (7627) MyriaScreenII > (7627) http://myriascreen.com/ > (7627) c12c(c3c(c(o1)=O)CCCC3)ccc(c2)OC(C(O)=O)C > (7627) 2-(6-oxo-7,8,9,10-tetrahydrobenzo[2,1-c]chromen-3-yloxy)propanoic acid > (7627) 5 > (7627) 4 > (7627) 4 > (7627) -4.12964296340942 > (7627) 3.51767182350159 > (7627) 5 > (7627) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.6200 0.4700 0.0000 C 0 0 0 0 0 0 -1.6200 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8100 -0.9300 0.0000 N 0 0 0 0 0 0 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 C 0 0 0 0 0 0 0.8100 0.9300 0.0000 C 0 0 0 0 0 0 1.6200 0.4700 0.0000 N 0 0 0 0 0 0 2.4300 0.9300 0.0000 C 0 0 0 0 0 0 2.4300 1.8700 0.0000 N 0 0 0 0 0 0 0.8100 1.8700 0.0000 C 0 0 0 0 0 0 0.0000 2.3400 0.0000 O 0 0 0 0 0 0 3.2400 0.4700 0.0000 S 0 0 0 0 0 0 0.8100 -0.9300 0.0000 O 0 0 0 0 0 0 -0.8100 -1.8700 0.0000 C 0 0 0 0 0 0 -1.6200 -2.3400 0.0000 C 0 0 0 0 0 0 -2.4300 -0.9300 0.0000 C 0 0 0 0 0 0 -3.2400 -0.4700 0.0000 C 0 0 0 0 0 0 -3.2400 0.4700 0.0000 C 0 0 0 0 0 0 -2.4300 0.9300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 13 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 2 0 14 15 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (7628) R510017 > (7628) C13H11N3O2S > (7628) 273.315368652344 > (7628) > (7628) 96 > (7628) D > (7628) 5 > (7628) MyriaScreenII > (7628) http://myriascreen.com/ > (7628) c1/2c(N(C(C2=C2 C(NC2=O)=S)=O)CC)cccc1 > (7628) 5-(1-ethyl-2-oxobenzo[d]azolin-3-ylidene)-2-thioxo-1,3-diazolidin-4-one > (7628) 5 > (7628) 4 > (7628) 1 > (7628) -3.53551745414734 > (7628) 1.60785615444183 > (7628) 2 > (7628) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 O 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 O 0 0 0 0 0 0 -4.3300 0.2500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 17 2 0 10 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (7629) R510637 > (7629) C14H18ClNO2 > (7629) 267.755157470703 > (7629) > (7629) 96 > (7629) E > (7629) 5 > (7629) MyriaScreenII > (7629) http://myriascreen.com/ > (7629) c1(cccc(c1)OCC(NC1CCCCC1)=O)Cl > (7629) 2-(3-chlorophenoxy)-N-cyclohexylacetamide > (7629) 3 > (7629) 4 > (7629) 4 > (7629) -4.26315832138062 > (7629) 3.88743138313293 > (7629) 2 > (7629) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.7900 -1.2200 0.0000 C 0 0 0 0 0 0 -3.7900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 -2.9500 -1.7000 0.0000 C 0 0 0 0 0 0 -1.2600 -1.7000 0.0000 O 0 0 0 0 0 0 -0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 1.2200 0.0000 O 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 1.7000 0.0000 C 0 0 0 0 0 0 2.1100 1.2200 0.0000 N 0 0 0 0 0 0 2.1100 0.2400 0.0000 N 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 2.9500 -0.2400 0.0000 C 0 0 0 0 0 0 3.7900 0.2400 0.0000 C 0 0 0 0 0 0 4.6400 -0.2400 0.0000 C 0 0 0 0 0 0 4.6400 -1.2200 0.0000 C 0 0 0 0 0 0 3.7900 -1.7000 0.0000 C 0 0 0 0 0 0 2.9500 -1.2200 0.0000 C 0 0 0 0 0 0 -2.9500 1.2200 0.0000 C 0 0 0 0 0 0 -4.6400 -1.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 24 1 0 2 3 2 0 3 4 1 0 3 23 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 16 2 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (7630) R513326 > (7630) C19H14N2O3 > (7630) 318.331848144531 > (7630) > (7630) 96 > (7630) F > (7630) 5 > (7630) MyriaScreenII > (7630) http://myriascreen.com/ > (7630) c1(cc(c2c(c1)occ(c2=O)c1cn(nc1)c1ccccc1)C)O > (7630) 7-hydroxy-5-methyl-3-(1-phenylpyrazol-4-yl)chromen-4-one > (7630) 5 > (7630) 4 > (7630) 2 > (7630) -4.34714221954346 > (7630) 3.35619831085205 > (7630) 3 > (7630) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.9500 -1.2200 0.0000 C 0 0 0 0 0 0 -2.9500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -1.2200 0.0000 C 0 0 0 0 0 0 -2.1100 -1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7000 0.0000 O 0 0 0 0 0 0 0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 1.2200 0.0000 O 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 1.2200 0.0000 C 0 0 0 0 0 0 2.1100 1.7000 0.0000 C 0 0 0 0 0 0 2.9500 1.2200 0.0000 C 0 0 0 0 0 0 2.9500 0.2400 0.0000 C 0 0 0 0 0 0 2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 3.7900 -0.2400 0.0000 O 0 0 0 0 0 0 4.6400 0.2400 0.0000 C 0 0 0 0 0 0 4.6400 1.2200 0.0000 O 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 -3.7900 0.2400 0.0000 C 0 0 0 0 0 0 -4.6400 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7900 -1.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 24 1 0 2 3 2 0 2 22 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 21 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 20 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 22 23 1 0 M END > (7631) R513741 > (7631) C19H16O5 > (7631) 324.333038330078 > (7631) > (7631) 96 > (7631) G > (7631) 5 > (7631) MyriaScreenII > (7631) http://myriascreen.com/ > (7631) c1(c(cc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCO2)C)CC)O > (7631) 3-(2H-benzo[d]1,3-dioxolan-5-yl)-6-ethyl-7-hydroxy-2-methylchromen-4-one > (7631) 5 > (7631) 4 > (7631) 3 > (7631) -4.31202125549316 > (7631) 3.29252886772156 > (7631) 5 > (7631) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 O 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 O 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -2.0000 0.0000 C 0 0 0 0 0 0 3.0300 -2.5000 0.0000 O 0 0 0 0 0 0 -1.3000 2.0000 0.0000 N 0 0 0 0 0 0 -0.4300 2.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 21 2 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 20 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 M END > (7632) R516198 > (7632) C17H13NO4 > (7632) 295.294555664063 > (7632) > (7632) 96 > (7632) H > (7632) 5 > (7632) MyriaScreenII > (7632) http://myriascreen.com/ > (7632) c1ccc2c(c1)/c(cc(o2)c1ccc2c(c1)OCCO2)=N\O > (7632) 2-(2H,3H-benzo[e]1,4-dioxan-6-yl)-4-(hydroxyimino)chromene > (7632) 5 > (7632) 4 > (7632) 2 > (7632) -4.24573945999146 > (7632) 3.53963899612427 > (7632) 4 > (7632) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 1.2600 1.2100 0.0000 N 0 0 0 0 0 0 0.4200 1.7000 0.0000 C 0 0 0 0 0 0 0.4200 2.6700 0.0000 N 0 0 0 0 0 0 2.1000 2.6700 0.0000 N 0 0 0 0 0 0 2.1000 1.7000 0.0000 C 0 0 0 0 0 0 2.9400 1.2100 0.0000 S 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 1.7000 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 Cl 0 0 0 0 0 0 -1.2600 2.6700 0.0000 Cl 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -2.6700 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (7633) R518115 > (7633) C14H8Cl3N3S > (7633) 356.661834716797 > (7633) > (7633) 96 > (7633) A > (7633) 6 > (7633) MyriaScreenII > (7633) http://myriascreen.com/ > (7633) n1(c(nnc1S)c1c(cc(cc1)Cl)Cl)c1ccc(cc1)Cl > (7633) 5-(2,4-dichlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazole-3-thiol > (7633) 3 > (7633) 4 > (7633) 2 > (7633) -4.98443937301636 > (7633) 5.21538114547729 > (7633) 0 > (7633) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 0.4300 0.4900 0.0000 N 0 0 0 0 0 0 -0.4200 0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 1.9400 0.0000 N 0 0 0 0 0 0 1.2600 1.9400 0.0000 N 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 2.1000 0.4800 0.0000 S 0 0 0 0 0 0 2.9400 0.9700 0.0000 C 0 0 0 0 0 0 3.7900 0.4800 0.0000 C 0 0 0 0 0 0 4.6300 0.9700 0.0000 O 0 0 0 0 0 0 3.7900 -0.4900 0.0000 O 0 0 0 0 0 0 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 0.9700 0.0000 C 0 0 0 0 0 0 -2.9400 0.4900 0.0000 C 0 0 0 0 0 0 -2.9400 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1000 -1.9500 0.0000 O 0 0 0 0 0 0 -2.9500 -2.4300 0.0000 C 0 0 0 0 0 0 -3.7900 -0.9700 0.0000 O 0 0 0 0 0 0 -3.7900 -1.9400 0.0000 C 0 0 0 0 0 0 0.4300 -0.4900 0.0000 C 0 0 0 0 0 0 1.2700 -0.9700 0.0000 C 0 0 0 0 0 0 2.1100 -0.4800 0.0000 C 0 0 0 0 0 0 1.2700 -1.9400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 19 1 0 15 16 2 0 15 17 1 0 17 18 1 0 19 20 1 0 21 22 1 0 22 23 1 0 22 24 2 0 M END > (7634) R518255 > (7634) C16H19N3O4S > (7634) 349.410675048828 > (7634) > (7634) 96 > (7634) B > (7634) 6 > (7634) MyriaScreenII > (7634) http://myriascreen.com/ > (7634) n1(c(nnc1SCC(O)=O)c1ccc(c(c1)OC)OC)CC(C)=C > (7634) 2-[5-(3,4-dimethoxyphenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-ylthio]acet ic acid > (7634) 7 > (7634) 4 > (7634) 9 > (7634) -4.23173475265503 > (7634) 2.88986086845398 > (7634) 4 > (7634) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 1.2200 1.4100 0.0000 N 0 0 0 0 0 0 0.4100 1.8800 0.0000 C 0 0 0 0 0 0 0.4100 2.8300 0.0000 N 0 0 0 0 0 0 2.0400 2.8300 0.0000 N 0 0 0 0 0 0 2.0300 1.8800 0.0000 C 0 0 0 0 0 0 2.8600 0.4700 0.0000 S 0 0 0 0 0 0 2.0400 0.0000 0.0000 C 0 0 0 0 0 0 1.2200 0.4700 0.0000 N 0 0 0 0 0 0 2.0400 -0.9400 0.0000 C 0 0 0 0 0 0 1.2300 -1.4100 0.0000 C 0 0 0 0 0 0 1.2300 -2.3600 0.0000 C 0 0 0 0 0 0 2.0400 -2.8300 0.0000 C 0 0 0 0 0 0 2.8600 -2.3600 0.0000 C 0 0 0 0 0 0 2.8600 -1.4100 0.0000 C 0 0 0 0 0 0 -0.4100 1.4100 0.0000 C 0 0 0 0 0 0 -1.2300 1.8800 0.0000 C 0 0 0 0 0 0 -2.0400 1.4100 0.0000 C 0 0 0 0 0 0 -2.0400 0.4700 0.0000 C 0 0 0 0 0 0 -1.2300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4100 0.4700 0.0000 C 0 0 0 0 0 0 -2.8600 0.0000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (7635) R518263 > (7635) C15H9ClN4S > (7635) 312.782135009766 > (7635) > (7635) 96 > (7635) C > (7635) 6 > (7635) MyriaScreenII > (7635) http://myriascreen.com/ > (7635) n12c(nnc1sc(n2)c1ccccc1)c1ccc(cc1)Cl > (7635) 3-(4-chlorophenyl)-6-phenyl-1,2,4-triazolo[3,4-b]1,3,4-thiadiazoline > (7635) 4 > (7635) 4 > (7635) 0 > (7635) -4.88762044906616 > (7635) 5.04479360580444 > (7635) 0 > (7635) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.8300 0.4800 0.0000 N 0 0 0 0 0 0 0.0000 0.9600 0.0000 C 0 0 0 0 0 0 0.0000 1.9200 0.0000 N 0 0 0 0 0 0 1.6500 1.9200 0.0000 N 0 0 0 0 0 0 1.6500 0.9600 0.0000 C 0 0 0 0 0 0 2.4800 0.4800 0.0000 S 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 0.9600 0.0000 C 0 0 0 0 0 0 -2.5000 0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 N 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 1.6600 -1.9200 0.0000 C 0 0 0 0 0 0 2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 14 15 2 0 14 16 1 0 M END > (7636) R518344 > (7636) C11H12N4S > (7636) 232.309234619141 > (7636) > (7636) 96 > (7636) D > (7636) 6 > (7636) MyriaScreenII > (7636) http://myriascreen.com/ > (7636) n1(c(nnc1S)c1ccncc1)CC(=C)C > (7636) 4-(2-methylprop-2-enyl)-5-(4-pyridyl)-1,2,4-triazole-3-thiol > (7636) 4 > (7636) 4 > (7636) 3 > (7636) -3.53170871734619 > (7636) 1.56806457042694 > (7636) 0 > (7636) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.8400 1.2100 0.0000 N 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 0.0000 2.6700 0.0000 N 0 0 0 0 0 0 1.6700 2.6700 0.0000 N 0 0 0 0 0 0 1.6700 1.7000 0.0000 C 0 0 0 0 0 0 2.5200 1.2100 0.0000 S 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 -1.6900 1.7000 0.0000 C 0 0 0 0 0 0 -1.6900 2.6700 0.0000 C 0 0 0 0 0 0 -2.5300 3.1600 0.0000 C 0 0 0 0 0 0 -3.3700 2.6700 0.0000 C 0 0 0 0 0 0 -3.3700 1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 1.2100 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 1.6900 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -2.6700 0.0000 O 0 0 0 0 0 0 0.0000 -3.1600 0.0000 C 0 0 0 0 0 0 2.5300 0.2400 0.0000 O 0 0 0 0 0 0 3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 14 19 2 0 15 16 2 0 15 22 1 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 1 0 22 23 1 0 M END > (7637) R518530 > (7637) C17H17N3O2S > (7637) 327.407012939453 > (7637) > (7637) 96 > (7637) E > (7637) 6 > (7637) MyriaScreenII > (7637) http://myriascreen.com/ > (7637) n1(c(nnc1S)Cc1ccccc1)c1c(cc(cc1)OC)OC > (7637) 4-(2,4-dimethoxyphenyl)-5-benzyl-1,2,4-triazole-3-thiol > (7637) 5 > (7637) 4 > (7637) 4 > (7637) -4.65994882583618 > (7637) 3.92486715316772 > (7637) 2 > (7637) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.6400 3.4000 0.0000 N 0 0 0 0 0 0 1.5900 3.2300 0.0000 C 0 0 0 0 0 0 2.2200 3.9600 0.0000 N 0 0 0 0 0 0 0.9400 5.0400 0.0000 N 0 0 0 0 0 0 0.3200 4.3100 0.0000 C 0 0 0 0 0 0 -0.6400 4.4800 0.0000 S 0 0 0 0 0 0 1.9200 2.3100 0.0000 C 0 0 0 0 0 0 1.2900 1.5700 0.0000 C 0 0 0 0 0 0 1.6200 0.6600 0.0000 C 0 0 0 0 0 0 2.5700 0.4900 0.0000 C 0 0 0 0 0 0 3.2000 1.2300 0.0000 C 0 0 0 0 0 0 2.8700 2.1400 0.0000 C 0 0 0 0 0 0 4.1500 1.0600 0.0000 O 0 0 0 0 0 0 4.7800 1.8000 0.0000 C 0 0 0 0 0 0 2.9000 -0.4200 0.0000 O 0 0 0 0 0 0 2.2700 -1.1600 0.0000 C 0 0 0 0 0 0 0.9900 -0.0800 0.0000 O 0 0 0 0 0 0 1.3200 -0.9900 0.0000 C 0 0 0 0 0 0 0.0100 2.6700 0.0000 C 0 0 0 0 0 0 -0.8300 2.1900 0.0000 C 0 0 0 0 0 0 -1.6700 2.6800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 17 1 0 10 11 1 0 10 15 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 16 1 0 17 18 1 0 19 20 1 0 20 21 2 0 M END > (7638) R518565 > (7638) C14H17N3O3S > (7638) 307.373413085938 > (7638) > (7638) 96 > (7638) F > (7638) 6 > (7638) MyriaScreenII > (7638) http://myriascreen.com/ > (7638) n1(c(nnc1S)c1cc(c(c(c1)OC)OC)OC)CC=C > (7638) 4-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-thiol > (7638) 6 > (7638) 4 > (7638) 5 > (7638) -4.05678510665894 > (7638) 2.48330640792847 > (7638) 3 > (7638) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.2600 1.2100 0.0000 N 0 0 0 0 0 0 0.4200 1.6900 0.0000 C 0 0 0 0 0 0 0.4200 2.6600 0.0000 N 0 0 0 0 0 0 2.0900 2.6600 0.0000 N 0 0 0 0 0 0 2.0900 1.6900 0.0000 C 0 0 0 0 0 0 2.9300 1.2100 0.0000 S 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 1.6900 0.0000 C 0 0 0 0 0 0 -2.0900 1.2100 0.0000 C 0 0 0 0 0 0 -2.0900 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -2.9300 -0.2400 0.0000 Br 0 0 0 0 0 0 1.2700 0.2400 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4400 -1.2100 0.0000 C 0 0 0 0 0 0 1.2800 -1.6900 0.0000 C 0 0 0 0 0 0 2.1200 -1.2000 0.0000 C 0 0 0 0 0 0 2.1100 -0.2300 0.0000 C 0 0 0 0 0 0 1.2900 -2.6600 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (7639) R518662 > (7639) C14H9Br2N3S > (7639) 411.119689941406 > (7639) > (7639) 96 > (7639) G > (7639) 6 > (7639) MyriaScreenII > (7639) http://myriascreen.com/ > (7639) n1(c(nnc1S)c1ccc(cc1)Br)c1ccc(cc1)Br > (7639) 4,5-bis(4-bromophenyl)-1,2,4-triazole-3-thiol > (7639) 3 > (7639) 4 > (7639) 1 > (7639) -4.90956354141235 > (7639) 5.06227874755859 > (7639) 0 > (7639) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.6700 0.0000 0.0000 N 0 0 0 0 0 0 0.8400 0.4800 0.0000 C 0 0 0 0 0 0 0.8400 1.4400 0.0000 N 0 0 0 0 0 0 2.5000 1.4400 0.0000 N 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 3.3300 0.0000 0.0000 S 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 0.0000 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 -1.4400 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 C 0 0 0 0 0 0 -2.5000 -1.4400 0.0000 O 0 0 0 0 0 0 -3.3300 -0.9600 0.0000 C 0 0 0 0 0 0 -2.5000 0.4800 0.0000 O 0 0 0 0 0 0 -3.3300 0.0000 0.0000 C 0 0 0 0 0 0 1.6700 -0.9600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 1 0 M END > (7640) R518751 > (7640) C10H12N4O2S > (7640) 252.29704284668 > (7640) > (7640) 96 > (7640) H > (7640) 6 > (7640) MyriaScreenII > (7640) http://myriascreen.com/ > (7640) n1(c(nnc1S)c1cc(c(cc1)OC)OC)N > (7640) 4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazole-3-thiol > (7640) 6 > (7640) 4 > (7640) 4 > (7640) -3.32090926170349 > (7640) 1.43260979652405 > (7640) 2 > (7640) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -4.2600 -0.8000 0.0000 C 0 0 0 0 0 0 -3.7800 -1.6600 0.0000 C 0 0 0 0 0 0 -2.7500 -1.6600 0.0000 C 0 0 0 0 0 0 -2.2700 -0.8000 0.0000 C 0 0 0 0 0 0 -2.7500 0.0600 0.0000 C 0 0 0 0 0 0 -3.7800 0.0600 0.0000 C 0 0 0 0 0 0 -1.2500 -0.8000 0.0000 S 0 0 0 0 0 0 -1.2600 0.1000 0.0000 O 0 0 0 0 0 0 -1.2500 -1.8200 0.0000 O 0 0 0 0 0 0 -0.2600 -0.8000 0.0000 N 0 0 0 0 0 0 0.2600 0.0600 0.0000 C 0 0 0 0 0 0 -0.2600 0.9300 0.0000 C 0 0 0 0 0 0 -0.7700 1.8200 0.0000 Cl 0 0 0 0 0 0 -1.1200 0.4200 0.0000 Cl 0 0 0 0 0 0 0.6400 1.4400 0.0000 Cl 0 0 0 0 0 0 1.2500 0.0600 0.0000 C 0 0 0 0 0 0 1.7600 0.9300 0.0000 C 0 0 0 0 0 0 2.7500 0.9300 0.0000 C 0 0 0 0 0 0 3.2600 0.0600 0.0000 C 0 0 0 0 0 0 2.7500 -0.8000 0.0000 C 0 0 0 0 0 0 1.7600 -0.8000 0.0000 C 0 0 0 0 0 0 4.2600 0.0600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 M END > (7641) ST069391 > (7641) C14H12Cl3NO3S > (7641) 380.678314208984 > (7641) > (7641) 96 > (7641) A > (7641) 7 > (7641) MyriaScreenII > (7641) http://myriascreen.com/ > (7641) c1ccc(S(NC(C(Cl)(Cl)Cl)c2ccc(cc2)O)(=O)=O)cc1 > (7641) (phenylsulfonyl)[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]amine > (7641) 4 > (7641) 4 > (7641) 2 > (7641) -4.76351499557495 > (7641) 4.88750743865967 > (7641) 3 > (7641) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 1.4300 -1.6100 0.0000 C 0 0 0 0 0 0 1.4300 -0.6000 0.0000 C 0 0 0 0 0 0 0.4800 -0.2800 0.0000 C 0 0 0 0 0 0 0.1400 0.6200 0.0000 C 0 0 0 0 0 0 0.7400 1.4100 0.0000 C 0 0 0 0 0 0 0.3800 2.3700 0.0000 C 0 0 0 0 0 0 -0.5900 2.5400 0.0000 C 0 0 0 0 0 0 -1.2300 1.7600 0.0000 C 0 0 0 0 0 0 -0.8200 0.8200 0.0000 C 0 0 0 0 0 0 0.9800 3.1500 0.0000 O 0 0 0 0 0 0 0.6100 4.0600 0.0000 C 0 0 0 0 0 0 -0.1000 -1.1100 0.0000 N 0 0 0 0 0 0 0.4800 -1.9300 0.0000 C 0 0 0 0 0 0 0.1700 -2.8700 0.0000 O 0 0 0 0 0 0 -1.1000 -1.1100 0.0000 C 0 0 0 0 0 0 -1.6000 -1.9500 0.0000 C 0 0 0 0 0 0 -2.5900 -1.9600 0.0000 C 0 0 0 0 0 0 -3.1200 -1.1100 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6100 -0.2600 0.0000 C 0 0 0 0 0 0 -4.1000 -1.1100 0.0000 Cl 0 0 0 0 0 0 2.4200 -0.2800 0.0000 C 0 0 0 0 0 0 2.7600 0.6600 0.0000 C 0 0 0 0 0 0 2.1300 1.4300 0.0000 C 0 0 0 0 0 0 2.4900 2.3800 0.0000 C 0 0 0 0 0 0 3.4600 2.5600 0.0000 C 0 0 0 0 0 0 4.1000 1.7600 0.0000 C 0 0 0 0 0 0 3.7500 0.8300 0.0000 C 0 0 0 0 0 0 2.9700 -1.1100 0.0000 N 0 0 0 0 0 0 2.4200 -1.9300 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 13 1 0 1 30 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 12 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 2 0 8 9 1 0 10 11 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 22 23 1 0 22 29 2 0 23 24 1 0 23 28 2 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 29 30 1 0 M END > (7642) ST069455 > (7642) C24H18ClN3O2 > (7642) 415.878631591797 > (7642) EtOH(5:4) > (7642) 96 > (7642) B > (7642) 7 > (7642) MyriaScreenII > (7642) http://myriascreen.com/ > (7642) c12c(C(c3cc(OC)ccc3)N(C1=O)c1ccc(cc1)Cl)c(c1ccccc1)n[nH]2 > (7642) 5-(4-chlorophenyl)-4-(3-methoxyphenyl)-3-phenyl-3-pyrrolino[3,4-d]pyrazol-6-on e > (7642) 5 > (7642) 3 > (7642) 2 > (7642) -5.91889190673828 > (7642) 7.10425901412964 > (7642) 2 > (7642) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.0000 -0.0700 0.0000 C 0 0 0 0 0 0 -1.0000 -0.0700 0.0000 C 0 0 0 0 0 0 -0.5000 0.8000 0.0000 C 0 0 0 0 0 0 0.5000 0.8000 0.0000 C 0 0 0 0 0 0 1.0000 1.6700 0.0000 C 0 0 0 0 0 0 2.0000 1.6700 0.0000 C 0 0 0 0 0 0 2.5000 0.8000 0.0000 C 0 0 0 0 0 0 2.0000 -0.0700 0.0000 C 0 0 0 0 0 0 1.0000 -0.0700 0.0000 C 0 0 0 0 0 0 -0.5000 -0.9300 0.0000 C 0 0 0 0 0 0 0.5000 -0.9300 0.0000 C 0 0 0 0 0 0 1.0000 -1.8000 0.0000 C 0 0 0 0 0 0 0.5000 -2.6600 0.0000 C 0 0 0 0 0 0 -0.5000 -2.6600 0.0000 C 0 0 0 0 0 0 -1.0000 -1.8000 0.0000 C 0 0 0 0 0 0 -2.5000 0.8000 0.0000 N 0 0 0 0 0 0 -3.5100 0.8000 0.0000 C 0 0 0 0 0 0 -4.3700 0.3000 0.0000 C 0 0 0 0 0 0 -4.3700 1.3000 0.0000 C 0 0 0 0 0 0 -2.5000 -0.9300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 20 2 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 17 18 1 0 17 19 1 0 18 19 1 0 M END > (7643) ST069594 > (7643) C18H19NO > (7643) 265.355010986328 > (7643) > (7643) 96 > (7643) C > (7643) 7 > (7643) MyriaScreenII > (7643) http://myriascreen.com/ > (7643) C(C(Cc1ccccc1)c1ccccc1)(NC1CC1)=O > (7643) N-cyclopropyl-2,3-diphenylpropanamide > (7643) 2 > (7643) 4 > (7643) 3 > (7643) -4.93638515472412 > (7643) 5.69221496582031 > (7643) 1 > (7643) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -0.1200 0.6300 0.0000 C 0 0 0 0 0 0 -0.4200 -0.3300 0.0000 N 0 0 0 0 0 0 -1.4300 -0.3300 0.0000 C 0 0 0 0 0 0 -1.7300 0.6300 0.0000 N 0 0 0 0 0 0 -0.9200 1.2100 0.0000 N 0 0 0 0 0 0 -2.6800 0.9300 0.0000 C 0 0 0 0 0 0 -3.4200 0.2600 0.0000 C 0 0 0 0 0 0 -4.3700 0.5700 0.0000 C 0 0 0 0 0 0 -4.5900 1.5500 0.0000 C 0 0 0 0 0 0 -3.8500 2.2200 0.0000 C 0 0 0 0 0 0 -2.9000 1.9100 0.0000 C 0 0 0 0 0 0 -2.0200 -1.1400 0.0000 C 0 0 0 0 0 0 -1.6100 -2.0400 0.0000 C 0 0 0 0 0 0 -2.2000 -2.8600 0.0000 C 0 0 0 0 0 0 -3.1900 -2.7500 0.0000 C 0 0 0 0 0 0 -3.6000 -1.8300 0.0000 C 0 0 0 0 0 0 -3.0200 -1.0300 0.0000 C 0 0 0 0 0 0 0.8400 0.9300 0.0000 C 0 0 0 0 0 0 1.0600 1.8900 0.0000 N 0 0 0 0 0 0 1.8800 2.4700 0.0000 C 0 0 0 0 0 0 2.8000 2.0500 0.0000 C 0 0 0 0 0 0 2.8800 1.0400 0.0000 C 0 0 0 0 0 0 3.7900 0.6300 0.0000 N 0 0 0 0 0 0 4.6000 1.1900 0.0000 C 0 0 0 0 0 0 4.5200 2.1900 0.0000 C 0 0 0 0 0 0 3.6000 2.6200 0.0000 C 0 0 0 0 0 0 1.5700 0.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 18 1 0 2 3 2 0 3 4 1 0 3 12 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 18 27 2 0 19 20 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (7644) ST069815 > (7644) C21H17N5O > (7644) 355.399078369141 > (7644) > (7644) 96 > (7644) D > (7644) 7 > (7644) MyriaScreenII > (7644) http://myriascreen.com/ > (7644) c1(nc(c2ccccc2)n(n1)c1ccccc1)C(NCc1cnccc1)=O > (7644) (1,5-diphenyl(1,2,4-triazol-3-yl))-N-(3-pyridylmethyl)carboxamide > (7644) 6 > (7644) 4 > (7644) 3 > (7644) -4.52058458328247 > (7644) 2.86492705345154 > (7644) 1 > (7644) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.6300 0.9400 0.0000 C 0 0 0 0 0 0 0.3200 -0.0200 0.0000 N 0 0 0 0 0 0 -0.6700 -0.0200 0.0000 C 0 0 0 0 0 0 -0.9900 0.9400 0.0000 N 0 0 0 0 0 0 -0.1800 1.5300 0.0000 N 0 0 0 0 0 0 -1.9400 1.2400 0.0000 C 0 0 0 0 0 0 -2.6700 0.5800 0.0000 C 0 0 0 0 0 0 -3.6200 0.8800 0.0000 C 0 0 0 0 0 0 -3.8300 1.8700 0.0000 C 0 0 0 0 0 0 -3.0800 2.5300 0.0000 C 0 0 0 0 0 0 -2.1300 2.2200 0.0000 C 0 0 0 0 0 0 -1.2700 -0.8100 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7200 0.0000 C 0 0 0 0 0 0 -1.4400 -2.5300 0.0000 C 0 0 0 0 0 0 -2.4500 -2.4200 0.0000 C 0 0 0 0 0 0 -2.8500 -1.5100 0.0000 C 0 0 0 0 0 0 -2.2700 -0.7100 0.0000 C 0 0 0 0 0 0 1.5900 1.2500 0.0000 C 0 0 0 0 0 0 1.8100 2.2200 0.0000 N 0 0 0 0 0 0 2.6200 2.8100 0.0000 C 0 0 0 0 0 0 2.5300 3.8000 0.0000 C 0 0 0 0 0 0 1.6200 4.2300 0.0000 O 0 0 0 0 0 0 0.9000 2.6500 0.0000 C 0 0 0 0 0 0 2.3200 0.5800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 18 1 0 2 3 2 0 3 4 1 0 3 12 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 18 24 2 0 19 20 1 0 19 23 1 0 20 21 1 0 21 22 1 0 M END > (7645) ST069824 > (7645) C18H18N4O2 > (7645) 322.366668701172 > (7645) > (7645) 96 > (7645) E > (7645) 7 > (7645) MyriaScreenII > (7645) http://myriascreen.com/ > (7645) c1(nc(c2ccccc2)n(n1)c1ccccc1)C(N(CCO)C)=O > (7645) (1,5-diphenyl(1,2,4-triazol-3-yl))-N-(2-hydroxyethyl)-N-methylcarboxamide > (7645) 6 > (7645) 4 > (7645) 4 > (7645) -4.16156387329102 > (7645) 2.26143765449524 > (7645) 2 > (7645) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.0300 0.8100 0.0000 C 0 0 0 0 0 0 -0.1600 0.3000 0.0000 C 0 0 0 0 0 0 0.7100 0.8100 0.0000 N 0 0 0 0 0 0 1.5700 0.3000 0.0000 C 0 0 0 0 0 0 2.4500 0.8100 0.0000 C 0 0 0 0 0 0 3.3200 0.3000 0.0000 C 0 0 0 0 0 0 3.3200 -0.6900 0.0000 C 0 0 0 0 0 0 4.1800 -1.2000 0.0000 C 0 0 0 0 0 0 5.0500 -0.6900 0.0000 O 0 0 0 0 0 0 4.1800 -2.1900 0.0000 O 0 0 0 0 0 0 2.4500 -1.2000 0.0000 C 0 0 0 0 0 0 1.5700 -0.6900 0.0000 C 0 0 0 0 0 0 -0.1600 -0.6900 0.0000 O 0 0 0 0 0 0 -1.9800 0.4900 0.0000 O 0 0 0 0 0 0 -2.5600 1.3200 0.0000 C 0 0 0 0 0 0 -1.9800 2.1200 0.0000 C 0 0 0 0 0 0 -1.0300 1.8000 0.0000 C 0 0 0 0 0 0 -3.5600 1.3200 0.0000 C 0 0 0 0 0 0 -4.0500 2.1900 0.0000 O 0 0 0 0 0 0 -5.0500 2.1900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 17 2 0 2 3 1 0 2 13 2 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 2 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 2 0 8 10 1 0 11 12 1 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 18 19 1 0 19 20 1 0 M END > (7646) ST069842 > (7646) C14H13NO5 > (7646) 275.260955810547 > (7646) > (7646) 96 > (7646) F > (7646) 7 > (7646) MyriaScreenII > (7646) http://myriascreen.com/ > (7646) c1(C(Nc2ccc(C(=O)O)cc2)=O)oc(COC)cc1 > (7646) 4-{[5-(methoxymethyl)-2-furyl]carbonylamino}benzoic acid > (7646) 6 > (7646) 4 > (7646) 4 > (7646) -3.30946660041809 > (7646) 1.30170667171478 > (7646) 5 > (7646) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 35 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.2400 0.0000 C 0 0 0 0 0 0 -2.6000 0.2300 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2700 0.0000 C 0 0 0 0 0 0 -0.8600 0.2300 0.0000 C 0 0 0 0 0 0 -0.8700 1.2400 0.0000 C 0 0 0 0 0 0 -1.7300 1.7400 0.0000 C 0 0 0 0 0 0 -1.7400 2.7400 0.0000 O 0 0 0 0 0 0 -0.8800 3.2500 0.0000 C 0 0 0 0 0 0 0.0000 2.7600 0.0000 C 0 0 0 0 0 0 0.0000 1.7600 0.0000 C 0 0 0 0 0 0 0.8700 1.2700 0.0000 C 0 0 0 0 0 0 1.7300 1.7800 0.0000 C 0 0 0 0 0 0 1.7200 2.7900 0.0000 C 0 0 0 0 0 0 0.8500 3.2700 0.0000 C 0 0 0 0 0 0 2.6100 1.2900 0.0000 Br 0 0 0 0 0 0 -1.7300 -1.2700 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7700 0.0000 N 0 0 0 0 0 0 -2.6000 -2.7600 0.0000 C 0 0 0 0 0 0 -1.7400 -3.2700 0.0000 N 0 0 0 0 0 0 -0.8700 -2.7700 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7700 0.0000 C 0 0 0 0 0 0 0.0000 -1.2700 0.0000 C 0 0 0 0 0 0 0.8700 -1.7700 0.0000 O 0 0 0 0 0 0 1.7200 -1.2600 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2400 0.0000 O 0 0 0 0 0 0 4.3300 -1.7300 0.0000 C 0 0 0 0 0 0 0.0000 -0.2700 0.0000 O 0 0 0 0 0 0 -0.0100 -3.2700 0.0000 C 0 0 0 0 0 0 -3.4700 -3.2600 0.0000 O 0 0 0 0 0 0 -3.4600 1.7400 0.0000 O 0 0 0 0 0 0 -4.3300 1.2400 0.0000 C 0 0 0 0 0 0 -5.1900 1.7400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 31 1 0 2 3 1 0 3 4 2 0 3 16 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 18 30 2 0 19 20 1 0 20 21 2 0 20 29 1 0 21 22 1 0 22 23 1 0 22 28 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 31 32 1 0 32 33 1 0 M END > (7647) ST069848 > (7647) C24H27BrN2O6 > (7647) 519.392272949219 > (7647) > (7647) 96 > (7647) G > (7647) 7 > (7647) MyriaScreenII > (7647) http://myriascreen.com/ > (7647) c1(OCC)c(ccc(c1)C1C(=C(NC(N1)=O)C)C(OCCOC)=O)OCc1ccc(cc1)Br > (7647) 2-methoxyethyl 6-{4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl}-4-methyl-2-oxo-1, 3,6-trihydropyrimidine-5-carboxylate > (7647) 8 > (7647) 3 > (7647) 10 > (7647) -5.62351989746094 > (7647) 5.50005388259888 > (7647) 6 > (7647) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -3.4900 0.4100 0.0000 C 0 0 0 0 0 0 -3.4900 -0.5900 0.0000 C 0 0 0 0 0 0 -2.6200 -1.0900 0.0000 C 0 0 0 0 0 0 -1.7500 -0.5900 0.0000 C 0 0 0 0 0 0 -1.7600 0.4200 0.0000 C 0 0 0 0 0 0 -2.6200 0.9100 0.0000 C 0 0 0 0 0 0 -0.8000 0.7300 0.0000 C 0 0 0 0 0 0 -0.2100 -0.0800 0.0000 C 0 0 0 0 0 0 -0.7900 -0.8900 0.0000 N 0 0 0 0 0 0 -0.4800 -1.8400 0.0000 C 0 0 0 0 0 0 0.5000 -2.0500 0.0000 C 0 0 0 0 0 0 0.8100 -2.9900 0.0000 C 0 0 0 0 0 0 1.7900 -3.1900 0.0000 C 0 0 0 0 0 0 2.4500 -2.4500 0.0000 C 0 0 0 0 0 0 2.1300 -1.5000 0.0000 C 0 0 0 0 0 0 1.1600 -1.3000 0.0000 C 0 0 0 0 0 0 -0.1200 -3.3500 0.0000 Cl 0 0 0 0 0 0 0.7900 -0.0700 0.0000 O 0 0 0 0 0 0 -1.3100 1.6000 0.0000 O 0 0 0 0 0 0 0.0600 1.2400 0.0000 C 0 0 0 0 0 0 0.0500 2.2400 0.0000 C 0 0 0 0 0 0 -0.4700 2.5400 0.0000 O 0 0 0 0 0 0 0.9100 2.7500 0.0000 C 0 0 0 0 0 0 1.7800 2.2600 0.0000 C 0 0 0 0 0 0 2.6400 2.7700 0.0000 C 0 0 0 0 0 0 2.6300 3.7700 0.0000 C 0 0 0 0 0 0 1.7500 4.2600 0.0000 C 0 0 0 0 0 0 0.8900 3.7400 0.0000 C 0 0 0 0 0 0 3.4900 4.2800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 19 1 0 7 20 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 17 1 0 13 14 2 0 14 15 1 0 15 16 2 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 29 1 0 27 28 2 0 M END > (7648) ST069849 > (7648) C24H20ClNO3 > (7648) 405.880432128906 > (7648) > (7648) 96 > (7648) H > (7648) 7 > (7648) MyriaScreenII > (7648) http://myriascreen.com/ > (7648) c1ccc2N(C(C(c2c1)(O)CC(=O)c1ccc(cc1)C)=O)Cc1c(cccc1)Cl > (7648) 1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indolin- 2-one > (7648) 4 > (7648) 4 > (7648) 5 > (7648) -5.43100500106812 > (7648) 5.32279634475708 > (7648) 3 > (7648) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -3.4700 1.2400 0.0000 C 0 0 0 0 0 0 -3.4700 0.2400 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2600 0.0000 C 0 0 0 0 0 0 -1.7300 0.2400 0.0000 C 0 0 0 0 0 0 -1.7400 1.2400 0.0000 C 0 0 0 0 0 0 -2.6100 1.7400 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8600 -1.2600 0.0000 O 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8700 -0.2600 0.0000 C 0 0 0 0 0 0 1.7300 0.2400 0.0000 N 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -1.2400 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 5.2000 -1.7400 0.0000 C 0 0 0 0 0 0 5.2000 -2.7400 0.0000 C 0 0 0 0 0 0 -4.3300 1.7400 0.0000 C 0 0 0 0 0 0 -4.3400 2.7400 0.0000 C 0 0 0 0 0 0 -5.2000 2.2400 0.0000 C 0 0 0 0 0 0 -4.3300 0.7400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 20 21 1 0 20 22 1 0 20 23 1 0 M END > (7649) ST069856 > (7649) C21H27NO > (7649) 309.451507568359 > (7649) > (7649) 96 > (7649) A > (7649) 8 > (7649) MyriaScreenII > (7649) http://myriascreen.com/ > (7649) c1(ccc(C(=O)CCNc2ccc(cc2)CC)cc1)C(C)(C)C > (7649) 1-[4-(tert-butyl)phenyl]-3-[(4-ethylphenyl)amino]propan-1-one > (7649) 2 > (7649) 3 > (7649) 3 > (7649) -5.51774597167969 > (7649) 6.55135011672974 > (7649) 1 > (7649) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -3.0300 -0.7800 0.0000 C 0 0 0 0 0 0 -2.1600 -0.2800 0.0000 C 0 0 0 0 0 0 -1.2900 -0.7800 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2700 0.0000 C 0 0 0 0 0 0 0.4400 -0.7600 0.0000 N 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.7400 0.0000 C 0 0 0 0 0 0 3.0300 -0.2300 0.0000 C 0 0 0 0 0 0 3.0200 0.7700 0.0000 C 0 0 0 0 0 0 2.1400 1.2600 0.0000 C 0 0 0 0 0 0 1.2800 0.7500 0.0000 C 0 0 0 0 0 0 3.8800 1.2800 0.0000 C 0 0 0 0 0 0 4.7500 0.7900 0.0000 N 0 0 0 0 0 0 4.7600 -0.2100 0.0000 C 0 0 0 0 0 0 5.6300 -0.7000 0.0000 C 0 0 0 0 0 0 6.4900 -0.1900 0.0000 C 0 0 0 0 0 0 6.4800 0.8100 0.0000 C 0 0 0 0 0 0 5.6000 1.3000 0.0000 C 0 0 0 0 0 0 3.9000 -0.7200 0.0000 C 0 0 0 0 0 0 3.8600 2.2800 0.0000 O 0 0 0 0 0 0 -2.1600 0.7200 0.0000 O 0 0 0 0 0 0 -3.0200 -1.7900 0.0000 C 0 0 0 0 0 0 -3.8900 -2.2900 0.0000 C 0 0 0 0 0 0 -4.7600 -1.7900 0.0000 C 0 0 0 0 0 0 -4.7500 -0.7800 0.0000 C 0 0 0 0 0 0 -3.8900 -0.2800 0.0000 C 0 0 0 0 0 0 -5.6200 -2.2800 0.0000 C 0 0 0 0 0 0 -5.6200 -3.2800 0.0000 C 0 0 0 0 0 0 -4.7600 -3.7800 0.0000 C 0 0 0 0 0 0 -3.8900 -3.2800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 22 2 0 1 26 1 0 2 3 1 0 2 21 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 20 2 0 13 14 1 0 13 18 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 22 23 1 0 23 24 1 0 23 30 2 0 24 25 1 0 24 27 2 0 25 26 2 0 27 28 1 0 28 29 2 0 29 30 1 0 M END > (7650) ST069868 > (7650) C26H28N2O2 > (7650) 400.520599365234 > (7650) > (7650) 96 > (7650) B > (7650) 8 > (7650) MyriaScreenII > (7650) http://myriascreen.com/ > (7650) c1(cc2c(cc1)cccc2)C(CCNc1ccc(cc1)C(=O)N1C(CCCC1)C)=O > (7650) 3-({4-[(2-methylpiperidyl)carbonyl]phenyl}amino)-1-(2-naphthyl)propan-1-one > (7650) 4 > (7650) 3 > (7650) 4 > (7650) -5.86971282958984 > (7650) 6.1396164894104 > (7650) 2 > (7650) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -2.5900 0.7400 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2600 0.0000 C 0 0 0 0 0 0 -1.7200 -0.7700 0.0000 C 0 0 0 0 0 0 -0.8500 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8600 0.7500 0.0000 C 0 0 0 0 0 0 -1.7200 1.2400 0.0000 C 0 0 0 0 0 0 0.0100 1.2500 0.0000 N 0 0 0 0 0 0 0.8800 0.7500 0.0000 C 0 0 0 0 0 0 1.7400 1.2500 0.0000 C 0 0 0 0 0 0 2.6100 0.7600 0.0000 C 0 0 0 0 0 0 2.6200 -0.2400 0.0000 O 0 0 0 0 0 0 3.4700 1.2500 0.0000 C 0 0 0 0 0 0 4.3400 0.7600 0.0000 C 0 0 0 0 0 0 5.2000 1.2700 0.0000 C 0 0 0 0 0 0 5.2000 2.2700 0.0000 C 0 0 0 0 0 0 4.3200 2.7600 0.0000 C 0 0 0 0 0 0 3.4600 2.2500 0.0000 C 0 0 0 0 0 0 6.0500 2.7700 0.0000 O 0 0 0 0 0 0 6.0400 3.7700 0.0000 C 0 0 0 0 0 0 -3.4500 -0.7700 0.0000 C 0 0 0 0 0 0 -4.3200 -0.2600 0.0000 O 0 0 0 0 0 0 -3.4500 -1.7700 0.0000 N 0 0 0 0 0 0 -4.3200 -2.2700 0.0000 C 0 0 0 0 0 0 -4.3200 -3.2700 0.0000 C 0 0 0 0 0 0 -5.1800 -3.7700 0.0000 C 0 0 0 0 0 0 -6.0500 -3.2700 0.0000 C 0 0 0 0 0 0 -6.0500 -2.2700 0.0000 C 0 0 0 0 0 0 -5.1900 -1.7700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 23 28 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (7651) ST069872 > (7651) C23H28N2O3 > (7651) 380.486999511719 > (7651) > (7651) 96 > (7651) C > (7651) 8 > (7651) MyriaScreenII > (7651) http://myriascreen.com/ > (7651) c1cc(NCCC(=O)c2ccc(cc2)OC)ccc1C(NC1CCCCC1)=O > (7651) N-cyclohexyl(4-{[3-(4-methoxyphenyl)-3-oxopropyl]amino}phenyl)carboxamide > (7651) 5 > (7651) 4 > (7651) 4 > (7651) -5.29524946212769 > (7651) 5.27870798110962 > (7651) 3 > (7651) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -3.4500 0.4900 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5200 0.0000 C 0 0 0 0 0 0 -2.5900 -1.0200 0.0000 C 0 0 0 0 0 0 -1.7200 -0.5200 0.0000 C 0 0 0 0 0 0 -1.7200 0.4900 0.0000 C 0 0 0 0 0 0 -2.5900 0.9800 0.0000 C 0 0 0 0 0 0 -0.8600 1.0000 0.0000 N 0 0 0 0 0 0 0.0100 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7400 0.5000 0.0000 C 0 0 0 0 0 0 1.7500 -0.5000 0.0000 O 0 0 0 0 0 0 2.6100 1.0100 0.0000 C 0 0 0 0 0 0 2.6000 2.0100 0.0000 C 0 0 0 0 0 0 3.4600 2.5100 0.0000 C 0 0 0 0 0 0 4.3300 2.0200 0.0000 C 0 0 0 0 0 0 4.3300 1.0200 0.0000 C 0 0 0 0 0 0 3.4700 0.5100 0.0000 C 0 0 0 0 0 0 5.1900 2.5200 0.0000 C 0 0 0 0 0 0 -4.3200 -1.0200 0.0000 C 0 0 0 0 0 0 -5.1900 -0.5200 0.0000 O 0 0 0 0 0 0 -4.3200 -2.0200 0.0000 N 0 0 0 0 0 0 -5.1900 -2.5200 0.0000 C 0 0 0 0 0 0 -3.4600 -2.5200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 2 0 19 21 1 0 21 22 1 0 21 23 1 0 M END > (7652) ST069876 > (7652) C19H22N2O2 > (7652) 310.395965576172 > (7652) > (7652) 96 > (7652) D > (7652) 8 > (7652) MyriaScreenII > (7652) http://myriascreen.com/ > (7652) c1cc(NCCC(c2ccc(cc2)C)=O)ccc1C(=O)N(C)C > (7652) N,N-dimethyl(4-{[3-(4-methylphenyl)-3-oxopropyl]amino}phenyl)carboxamide > (7652) 4 > (7652) 4 > (7652) 3 > (7652) -4.49686336517334 > (7652) 3.31736540794373 > (7652) 2 > (7652) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 -4.3300 1.2400 0.0000 C 0 0 0 0 0 0 -4.3300 0.2300 0.0000 C 0 0 0 0 0 0 -3.4700 -0.2700 0.0000 C 0 0 0 0 0 0 -2.6000 0.2400 0.0000 C 0 0 0 0 0 0 -2.6000 1.2400 0.0000 C 0 0 0 0 0 0 -3.4700 1.7400 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2600 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2600 0.0000 O 0 0 0 0 0 0 -0.8700 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2600 0.0000 C 0 0 0 0 0 0 0.8700 0.2400 0.0000 N 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 3.4700 -1.2400 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 4.3400 -1.7400 0.0000 C 0 0 0 0 0 0 4.3400 -2.7400 0.0000 O 0 0 0 0 0 0 5.2000 -1.2300 0.0000 N 0 0 0 0 0 0 6.0700 -1.7300 0.0000 C 0 0 0 0 0 0 5.2000 -0.2300 0.0000 C 0 0 0 0 0 0 -5.2000 1.7400 0.0000 C 0 0 0 0 0 0 -5.2100 2.7400 0.0000 C 0 0 0 0 0 0 -6.0700 2.2400 0.0000 C 0 0 0 0 0 0 -5.1900 0.7400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 2 0 18 20 1 0 20 21 1 0 20 22 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > (7653) ST069877 > (7653) C22H28N2O2 > (7653) 352.476593017578 > (7653) > (7653) 96 > (7653) E > (7653) 8 > (7653) MyriaScreenII > (7653) http://myriascreen.com/ > (7653) c1(ccc(C(=O)CCNc2ccc(cc2)C(=O)N(C)C)cc1)C(C)(C)C > (7653) [4-({3-[4-(tert-butyl)phenyl]-3-oxopropyl}amino)phenyl]-N,N-dimethylcarboxamid e > (7653) 4 > (7653) 4 > (7653) 3 > (7653) -5.15213823318481 > (7653) 4.68069934844971 > (7653) 2 > (7653) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 28 0 0 0 0 0 0 0 0999 V2000 -3.9000 1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0400 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 C 0 0 0 0 0 0 -3.0400 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 O 0 0 0 0 0 0 -0.4400 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1600 0.0100 0.0000 C 0 0 0 0 0 0 3.0300 0.5100 0.0000 C 0 0 0 0 0 0 3.8900 0.0100 0.0000 C 0 0 0 0 0 0 3.9000 -0.9800 0.0000 C 0 0 0 0 0 0 3.0300 -1.4900 0.0000 C 0 0 0 0 0 0 2.1600 -0.9900 0.0000 C 0 0 0 0 0 0 4.7600 -1.4800 0.0000 C 0 0 0 0 0 0 4.7700 -2.4800 0.0000 C 0 0 0 0 0 0 3.9100 -2.9900 0.0000 O 0 0 0 0 0 0 3.0400 -2.4900 0.0000 C 0 0 0 0 0 0 2.1700 -3.0000 0.0000 C 0 0 0 0 0 0 5.6400 -2.9800 0.0000 O 0 0 0 0 0 0 -4.7700 2.0000 0.0000 C 0 0 0 0 0 0 -4.7800 3.0000 0.0000 C 0 0 0 0 0 0 -5.6400 2.5000 0.0000 C 0 0 0 0 0 0 -4.7600 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > (7654) ST069878 > (7654) C23H29NO3 > (7654) 367.488189697266 > (7654) > (7654) 96 > (7654) F > (7654) 8 > (7654) MyriaScreenII > (7654) http://myriascreen.com/ > (7654) c1(ccc(cc1)C(=O)CCNc1ccc(cc1)CC(OCC)=O)C(C)(C)C > (7654) ethyl 2-[4-({3-[4-(tert-butyl)phenyl]-3-oxopropyl}amino)phenyl]acetate > (7654) 4 > (7654) 3 > (7654) 6 > (7654) -5.59686040878296 > (7654) 6.08477258682251 > (7654) 3 > (7654) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -3.5100 0.7400 0.0000 C 0 0 0 0 0 0 -3.5100 -0.2600 0.0000 C 0 0 0 0 0 0 -2.6500 -0.7600 0.0000 C 0 0 0 0 0 0 -1.7800 -0.2600 0.0000 C 0 0 0 0 0 0 -1.7800 0.7500 0.0000 C 0 0 0 0 0 0 -2.6500 1.2400 0.0000 C 0 0 0 0 0 0 -0.9100 -0.7600 0.0000 C 0 0 0 0 0 0 -0.9100 -1.7600 0.0000 O 0 0 0 0 0 0 -0.0400 -0.2500 0.0000 C 0 0 0 0 0 0 0.8200 -0.7500 0.0000 C 0 0 0 0 0 0 1.6900 -0.2500 0.0000 N 0 0 0 0 0 0 2.5600 -0.7500 0.0000 C 0 0 0 0 0 0 3.4200 -0.2500 0.0000 C 0 0 0 0 0 0 4.2800 -0.7400 0.0000 C 0 0 0 0 0 0 4.2900 -1.7400 0.0000 C 0 0 0 0 0 0 3.4200 -2.2400 0.0000 C 0 0 0 0 0 0 2.5600 -1.7500 0.0000 C 0 0 0 0 0 0 5.1600 -2.2300 0.0000 C 0 0 0 0 0 0 5.2500 -0.4800 0.0000 Cl 0 0 0 0 0 0 -4.3800 1.2400 0.0000 C 0 0 0 0 0 0 -4.3800 2.2400 0.0000 C 0 0 0 0 0 0 -5.2500 1.7400 0.0000 C 0 0 0 0 0 0 -4.3700 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 18 1 0 16 17 2 0 20 21 1 0 20 22 1 0 20 23 1 0 M END > (7655) ST069879 > (7655) C20H24ClNO > (7655) 329.869384765625 > (7655) > (7655) 96 > (7655) G > (7655) 8 > (7655) MyriaScreenII > (7655) http://myriascreen.com/ > (7655) c1(ccc(C(=O)CCNc2cc(c(cc2)C)Cl)cc1)C(C)(C)C > (7655) 1-[4-(tert-butyl)phenyl]-3-[(3-chloro-4-methylphenyl)amino]propan-1-one > (7655) 2 > (7655) 3 > (7655) 3 > (7655) -5.52987670898438 > (7655) 6.5943808555603 > (7655) 1 > (7655) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -4.3100 -0.3000 0.0000 C 0 0 0 0 0 0 -3.4500 0.2000 0.0000 C 0 0 0 0 0 0 -2.5800 -0.3000 0.0000 C 0 0 0 0 0 0 -1.7300 0.2100 0.0000 C 0 0 0 0 0 0 -0.8500 -0.2800 0.0000 N 0 0 0 0 0 0 0.0100 0.2300 0.0000 C 0 0 0 0 0 0 0.8800 -0.2600 0.0000 C 0 0 0 0 0 0 1.7400 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 0.8500 1.7400 0.0000 C 0 0 0 0 0 0 -0.0100 1.2300 0.0000 C 0 0 0 0 0 0 2.5800 1.7600 0.0000 C 0 0 0 0 0 0 3.4600 1.2700 0.0000 C 0 0 0 0 0 0 4.3100 1.7800 0.0000 O 0 0 0 0 0 0 5.1900 1.3000 0.0000 C 0 0 0 0 0 0 6.0500 1.8100 0.0000 C 0 0 0 0 0 0 3.4700 0.2700 0.0000 O 0 0 0 0 0 0 -3.4500 1.2000 0.0000 O 0 0 0 0 0 0 -5.1800 0.2000 0.0000 C 0 0 0 0 0 0 -6.0400 -0.3000 0.0000 C 0 0 0 0 0 0 -6.0500 -1.3100 0.0000 C 0 0 0 0 0 0 -5.1700 -1.8100 0.0000 C 0 0 0 0 0 0 -4.3100 -1.3000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 19 2 0 1 23 1 0 2 3 1 0 2 18 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (7656) ST069881 > (7656) C19H21NO3 > (7656) 311.380676269531 > (7656) > (7656) 96 > (7656) H > (7656) 8 > (7656) MyriaScreenII > (7656) http://myriascreen.com/ > (7656) c1(C(=O)CCNc2ccc(CC(OCC)=O)cc2)ccccc1 > (7656) ethyl 2-{4-[(3-oxo-3-phenylpropyl)amino]phenyl}acetate > (7656) 4 > (7656) 4 > (7656) 6 > (7656) -4.71530342102051 > (7656) 4.2381329536438 > (7656) 3 > (7656) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -4.5000 0.8600 0.0000 C 0 0 0 0 0 0 -5.0000 1.7300 0.0000 C 0 0 0 0 0 0 -4.5000 2.5900 0.0000 C 0 0 0 0 0 0 -3.5000 2.5900 0.0000 C 0 0 0 0 0 0 -3.0100 1.7200 0.0000 C 0 0 0 0 0 0 -3.5000 0.8600 0.0000 C 0 0 0 0 0 0 -2.0100 1.7200 0.0000 C 0 0 0 0 0 0 -1.5000 0.8500 0.0000 C 0 0 0 0 0 0 -0.5100 0.8600 0.0000 C 0 0 0 0 0 0 -0.0100 -0.0100 0.0000 N 0 0 0 0 0 0 0.9900 -0.0100 0.0000 C 0 0 0 0 0 0 1.4900 -0.8700 0.0000 C 0 0 0 0 0 0 2.4900 -0.8700 0.0000 C 0 0 0 0 0 0 2.9900 0.0000 0.0000 C 0 0 0 0 0 0 2.4800 0.8700 0.0000 C 0 0 0 0 0 0 1.4900 0.8600 0.0000 C 0 0 0 0 0 0 3.9900 0.0000 0.0000 C 0 0 0 0 0 0 4.5000 -0.8600 0.0000 N 0 0 0 0 0 0 4.0000 -1.7300 0.0000 C 0 0 0 0 0 0 4.5000 -2.5900 0.0000 C 0 0 0 0 0 0 5.5000 -2.5900 0.0000 C 0 0 0 0 0 0 6.0000 -1.7200 0.0000 C 0 0 0 0 0 0 5.5000 -0.8500 0.0000 C 0 0 0 0 0 0 3.0000 -1.7300 0.0000 C 0 0 0 0 0 0 4.4900 0.8700 0.0000 O 0 0 0 0 0 0 -1.5000 2.5900 0.0000 O 0 0 0 0 0 0 -6.0000 1.7200 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 27 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 26 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 17 25 2 0 18 19 1 0 18 23 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (7657) ST069899 > (7657) C22H25ClN2O2 > (7657) 384.905487060547 > (7657) > (7657) 96 > (7657) A > (7657) 9 > (7657) MyriaScreenII > (7657) http://myriascreen.com/ > (7657) c1c(ccc(C(CCNc2ccc(cc2)C(N2C(CCCC2)C)=O)=O)c1)Cl > (7657) 1-(4-chlorophenyl)-3-({4-[(2-methylpiperidyl)carbonyl]phenyl}amino)propan-1-on e > (7657) 4 > (7657) 4 > (7657) 3 > (7657) -5.38832235336304 > (7657) 5.32294464111328 > (7657) 2 > (7657) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 -2.1800 1.4900 0.0000 C 0 0 0 0 0 0 -2.1800 0.4900 0.0000 C 0 0 0 0 0 0 -1.3100 -0.0100 0.0000 C 0 0 0 0 0 0 -0.4400 0.4900 0.0000 C 0 0 0 0 0 0 -0.4500 1.5000 0.0000 C 0 0 0 0 0 0 -1.3100 1.9900 0.0000 C 0 0 0 0 0 0 0.4300 -0.0100 0.0000 C 0 0 0 0 0 0 0.4300 -1.0100 0.0000 O 0 0 0 0 0 0 1.2900 0.4900 0.0000 C 0 0 0 0 0 0 2.1600 -0.0100 0.0000 C 0 0 0 0 0 0 3.0200 0.5000 0.0000 N 0 0 0 0 0 0 3.0200 1.5000 0.0000 C 0 0 0 0 0 0 3.8900 2.0000 0.0000 C 0 0 0 0 0 0 3.8800 3.0000 0.0000 C 0 0 0 0 0 0 3.0200 3.4900 0.0000 C 0 0 0 0 0 0 2.1500 2.9800 0.0000 C 0 0 0 0 0 0 2.1600 1.9900 0.0000 C 0 0 0 0 0 0 3.0100 4.4900 0.0000 F 0 0 0 0 0 0 2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 1.2900 -1.5100 0.0000 C 0 0 0 0 0 0 1.3000 -2.5100 0.0000 C 0 0 0 0 0 0 2.1700 -3.0000 0.0000 C 0 0 0 0 0 0 3.0400 -2.4900 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 2.1800 -4.0000 0.0000 O 0 0 0 0 0 0 3.0500 -4.4900 0.0000 C 0 0 0 0 0 0 3.9100 -3.9900 0.0000 C 0 0 0 0 0 0 -3.0400 1.9900 0.0000 C 0 0 0 0 0 0 -3.9100 1.4900 0.0000 C 0 0 0 0 0 0 -3.0400 2.9900 0.0000 C 0 0 0 0 0 0 -3.3000 1.0300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 19 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 1 0 26 27 1 0 28 29 1 0 28 30 1 0 28 31 1 0 M END > (7658) ST069902 > (7658) C27H30FNO2 > (7658) 419.539154052734 > (7658) > (7658) 96 > (7658) B > (7658) 9 > (7658) MyriaScreenII > (7658) http://myriascreen.com/ > (7658) c1(ccc(cc1)C(=O)CC(c1ccc(cc1)OCC)Nc1ccc(cc1)F)C(C)(C)C > (7658) 1-[4-(tert-butyl)phenyl]-3-(4-ethoxyphenyl)-3-[(4-fluorophenyl)amino]propan-1- one > (7658) 3 > (7658) 3 > (7658) 4 > (7658) -6.31992053985596 > (7658) 7.74576377868652 > (7658) 2 > (7658) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -3.4500 -0.3000 0.0000 C 0 0 0 0 0 0 -2.5800 0.2000 0.0000 C 0 0 0 0 0 0 -1.7100 -0.3000 0.0000 C 0 0 0 0 0 0 -0.8600 0.2100 0.0000 C 0 0 0 0 0 0 0.0100 -0.2800 0.0000 N 0 0 0 0 0 0 0.8700 0.2300 0.0000 C 0 0 0 0 0 0 1.7400 -0.2600 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 2.5900 1.2500 0.0000 C 0 0 0 0 0 0 1.7100 1.7400 0.0000 C 0 0 0 0 0 0 0.8600 1.2300 0.0000 C 0 0 0 0 0 0 3.4500 1.7600 0.0000 C 0 0 0 0 0 0 4.3200 1.2700 0.0000 C 0 0 0 0 0 0 5.1800 1.7800 0.0000 O 0 0 0 0 0 0 6.0500 1.3000 0.0000 C 0 0 0 0 0 0 6.9100 1.8100 0.0000 C 0 0 0 0 0 0 4.3400 0.2700 0.0000 O 0 0 0 0 0 0 -2.5800 1.2000 0.0000 O 0 0 0 0 0 0 -4.3100 0.2000 0.0000 C 0 0 0 0 0 0 -5.1800 -0.3000 0.0000 C 0 0 0 0 0 0 -5.1800 -1.3100 0.0000 C 0 0 0 0 0 0 -4.3100 -1.8000 0.0000 C 0 0 0 0 0 0 -3.4400 -1.3000 0.0000 C 0 0 0 0 0 0 -6.0400 -1.8100 0.0000 C 0 0 0 0 0 0 -6.9100 -1.3100 0.0000 C 0 0 0 0 0 0 -6.9100 -0.3000 0.0000 C 0 0 0 0 0 0 -6.0400 0.2000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 19 2 0 1 23 1 0 2 3 1 0 2 18 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 1 0 19 20 1 0 20 21 1 0 20 27 2 0 21 22 1 0 21 24 2 0 22 23 2 0 24 25 1 0 25 26 2 0 26 27 1 0 M END > (7659) ST069905 > (7659) C23H23NO3 > (7659) 361.440551757813 > (7659) > (7659) 96 > (7659) C > (7659) 9 > (7659) MyriaScreenII > (7659) http://myriascreen.com/ > (7659) c1(cc2c(cc1)cccc2)C(=O)CCNc1ccc(cc1)CC(OCC)=O > (7659) ethyl 2-{4-[(3-(2-naphthyl)-3-oxopropyl)amino]phenyl}acetate > (7659) 4 > (7659) 4 > (7659) 7 > (7659) -5.37441778182983 > (7659) 5.37169027328491 > (7659) 3 > (7659) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 35 0 0 0 0 0 0 0 0999 V2000 -3.0400 1.4900 0.0000 C 0 0 0 0 0 0 -3.0400 0.4900 0.0000 C 0 0 0 0 0 0 -2.1800 -0.0100 0.0000 C 0 0 0 0 0 0 -1.3100 0.4900 0.0000 C 0 0 0 0 0 0 -1.3100 1.5000 0.0000 C 0 0 0 0 0 0 -2.1800 1.9900 0.0000 C 0 0 0 0 0 0 -0.4400 -0.0100 0.0000 C 0 0 0 0 0 0 -0.4400 -1.0100 0.0000 O 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 0 0 0 0 1.2900 -0.0100 0.0000 C 0 0 0 0 0 0 2.1600 0.5000 0.0000 N 0 0 0 0 0 0 2.1600 1.5000 0.0000 C 0 0 0 0 0 0 3.0200 2.0000 0.0000 C 0 0 0 0 0 0 3.0200 3.0000 0.0000 C 0 0 0 0 0 0 2.1500 3.4900 0.0000 C 0 0 0 0 0 0 1.2800 2.9800 0.0000 C 0 0 0 0 0 0 1.2900 1.9900 0.0000 C 0 0 0 0 0 0 2.1400 4.4900 0.0000 F 0 0 0 0 0 0 1.2900 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5100 0.0000 C 0 0 0 0 0 0 0.4300 -2.5100 0.0000 C 0 0 0 0 0 0 1.3000 -3.0000 0.0000 C 0 0 0 0 0 0 2.1700 -2.4900 0.0000 C 0 0 0 0 0 0 2.1600 -1.5000 0.0000 C 0 0 0 0 0 0 1.3100 -4.0000 0.0000 O 0 0 0 0 0 0 2.1800 -4.4900 0.0000 C 0 0 0 0 0 0 3.0400 -3.9900 0.0000 C 0 0 0 0 0 0 3.9100 -4.4800 0.0000 C 0 0 0 0 0 0 4.7700 -3.9800 0.0000 C 0 0 0 0 0 0 -3.9100 1.9900 0.0000 C 0 0 0 0 0 0 -4.7700 1.4900 0.0000 C 0 0 0 0 0 0 -3.9100 2.9900 0.0000 C 0 0 0 0 0 0 -4.1700 1.0300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 30 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 19 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 30 31 1 0 30 32 1 0 30 33 1 0 M END > (7660) ST069908 > (7660) C29H34FNO2 > (7660) 447.592895507813 > (7660) > (7660) 96 > (7660) D > (7660) 9 > (7660) MyriaScreenII > (7660) http://myriascreen.com/ > (7660) c1(ccc(C(=O)CC(Nc2ccc(cc2)F)c2ccc(cc2)OCCCC)cc1)C(C)(C)C > (7660) 1-[4-(tert-butyl)phenyl]-3-(4-butoxyphenyl)-3-[(4-fluorophenyl)amino]propan-1- one > (7660) 3 > (7660) 3 > (7660) 6 > (7660) -6.82793378829956 > (7660) 8.89880466461182 > (7660) 2 > (7660) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -1.2200 0.3300 0.0000 C 0 0 0 0 0 0 -0.3500 0.8400 0.0000 O 0 0 0 0 0 0 -0.3500 1.8400 0.0000 C 0 0 0 0 0 0 -1.2200 2.3400 0.0000 C 0 0 0 0 0 0 -1.2100 3.3400 0.0000 C 0 0 0 0 0 0 -0.3300 3.8400 0.0000 C 0 0 0 0 0 0 0.5300 3.3200 0.0000 C 0 0 0 0 0 0 0.5200 2.3200 0.0000 C 0 0 0 0 0 0 -2.0900 1.8400 0.0000 C 0 0 0 0 0 0 -2.0800 0.8400 0.0000 C 0 0 0 0 0 0 -2.9400 0.3300 0.0000 C 0 0 0 0 0 0 -3.8100 0.8200 0.0000 C 0 0 0 0 0 0 -3.8200 1.8200 0.0000 C 0 0 0 0 0 0 -2.9600 2.3300 0.0000 C 0 0 0 0 0 0 -2.9600 3.3300 0.0000 O 0 0 0 0 0 0 -3.8300 3.8300 0.0000 C 0 0 0 0 0 0 -2.9300 -0.6600 0.0000 O 0 0 0 0 0 0 -3.8000 -1.1500 0.0000 C 0 0 0 0 0 0 -1.2200 -0.6700 0.0000 C 0 0 0 0 0 0 -0.3500 -1.1600 0.0000 C 0 0 0 0 0 0 -0.3500 -2.1600 0.0000 C 0 0 0 0 0 0 -1.2200 -2.6700 0.0000 C 0 0 0 0 0 0 -2.0900 -2.1700 0.0000 C 0 0 0 0 0 0 -2.0600 -1.1500 0.0000 C 0 0 0 0 0 0 0.5200 -2.6600 0.0000 N 0 0 0 0 0 0 1.3800 -2.1500 0.0000 C 0 0 0 0 0 0 1.3800 -1.1600 0.0000 O 0 0 0 0 0 0 2.2500 -2.6400 0.0000 C 0 0 0 0 0 0 2.3600 -3.6400 0.0000 C 0 0 0 0 0 0 3.3400 -3.8400 0.0000 C 0 0 0 0 0 0 3.8300 -2.9700 0.0000 C 0 0 0 0 0 0 3.1600 -2.2300 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 19 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 17 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 17 18 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 21 25 1 0 22 23 2 0 23 24 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 2 0 28 32 1 0 29 30 1 0 30 31 2 0 31 32 1 0 M END > (7661) ST069929 > (7661) C26H27NO4S > (7661) 449.570709228516 > (7661) > (7661) 96 > (7661) E > (7661) 9 > (7661) MyriaScreenII > (7661) http://myriascreen.com/ > (7661) O1C(c2c(c(ccc2OC)OC)C2CCCCC12)c1cccc(NC(=O)c2cccs2)c1 > (7661) N-[3-(7,10-dimethoxy(1,2,3,4,10b,4a-hexahydro-6H-benzo[c]chromen-6-yl))phenyl] -2-thienylcarboxamide > (7661) 5 > (7661) 3 > (7661) 4 > (7661) -5.98327970504761 > (7661) 6.55468702316284 > (7661) 4 > (7661) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -3.0200 -0.2200 0.0000 C 0 0 0 0 0 0 -3.8700 -0.7500 0.0000 C 0 0 0 0 0 0 -4.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7800 0.7500 0.0000 C 0 0 0 0 0 0 -3.9100 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.7800 0.0000 C 0 0 0 0 0 0 -3.9100 2.2500 0.0000 C 0 0 0 0 0 0 -3.8700 -1.7400 0.0000 C 0 0 0 0 0 0 -4.7300 -2.2500 0.0000 C 0 0 0 0 0 0 -2.9900 -2.2000 0.0000 C 0 0 0 0 0 0 -2.1400 -0.6900 0.0000 O 0 0 0 0 0 0 -1.2700 -0.1600 0.0000 C 0 0 0 0 0 0 -0.3900 -0.6400 0.0000 C 0 0 0 0 0 0 0.4600 -0.1200 0.0000 N 0 0 0 0 0 0 1.3300 -0.6100 0.0000 C 0 0 0 0 0 0 2.1800 -0.0500 0.0000 C 0 0 0 0 0 0 3.0600 -0.4800 0.0000 C 0 0 0 0 0 0 3.8700 0.1000 0.0000 C 0 0 0 0 0 0 3.8700 1.0300 0.0000 C 0 0 0 0 0 0 2.9400 1.5200 0.0000 C 0 0 0 0 0 0 2.1200 0.9400 0.0000 C 0 0 0 0 0 0 4.7800 1.4800 0.0000 I 0 0 0 0 0 0 1.3700 -1.6200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 8 9 1 0 8 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 23 2 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 M END > (7662) ST069956 > (7662) C19H22INO2 > (7662) 423.293701171875 > (7662) > (7662) 96 > (7662) F > (7662) 9 > (7662) MyriaScreenII > (7662) http://myriascreen.com/ > (7662) c1(c(ccc(c1)C)C(C)C)OCCNC(c1ccc(cc1)I)=O > (7662) (4-iodophenyl)-N-{2-[5-methyl-2-(methylethyl)phenoxy]ethyl}carboxamide > (7662) 3 > (7662) 3 > (7662) 5 > (7662) -5.68471717834473 > (7662) 6.91752147674561 > (7662) 2 > (7662) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.2200 -1.0800 0.0000 C 0 0 0 0 0 0 0.6900 -0.6700 0.0000 N 0 0 0 0 0 0 1.5000 -1.2700 0.0000 C 0 0 0 0 0 0 2.4300 -0.8700 0.0000 C 0 0 0 0 0 0 3.2300 -1.4700 0.0000 N 0 0 0 0 0 0 4.1400 -1.0600 0.0000 C 0 0 0 0 0 0 4.2500 -0.0800 0.0000 C 0 0 0 0 0 0 3.4300 0.5200 0.0000 C 0 0 0 0 0 0 2.5200 0.1200 0.0000 C 0 0 0 0 0 0 -1.0400 -0.4900 0.0000 C 0 0 0 0 0 0 -0.9300 0.4900 0.0000 C 0 0 0 0 0 0 -1.7300 1.0900 0.0000 C 0 0 0 0 0 0 -2.6400 0.6900 0.0000 C 0 0 0 0 0 0 -3.4500 1.2800 0.0000 C 0 0 0 0 0 0 -4.2500 1.8800 0.0000 C 0 0 0 0 0 0 -4.0500 0.4700 0.0000 C 0 0 0 0 0 0 -2.8500 2.0900 0.0000 C 0 0 0 0 0 0 -2.7500 -0.3000 0.0000 C 0 0 0 0 0 0 -1.9500 -0.8900 0.0000 C 0 0 0 0 0 0 -0.3300 -2.0900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 20 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 2 0 10 19 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 18 1 0 14 15 1 0 14 16 1 0 14 17 1 0 18 19 2 0 M END > (7663) ST069958 > (7663) C17H20N2O > (7663) 268.358673095703 > (7663) > (7663) 96 > (7663) G > (7663) 9 > (7663) MyriaScreenII > (7663) http://myriascreen.com/ > (7663) C(NCc1ncccc1)(c1ccc(C(C)(C)C)cc1)=O > (7663) [4-(tert-butyl)phenyl]-N-(2-pyridylmethyl)carboxamide > (7663) 3 > (7663) 4 > (7663) 2 > (7663) -4.35146236419678 > (7663) 3.5808572769165 > (7663) 1 > (7663) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0200 -3.0000 0.0000 C 0 0 0 0 0 0 0.8400 -2.5000 0.0000 C 0 0 0 0 0 0 0.8400 -1.5000 0.0000 C 0 0 0 0 0 0 -0.0200 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8900 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8900 -2.5000 0.0000 C 0 0 0 0 0 0 -0.0200 0.0000 0.0000 N 0 0 0 0 0 0 -0.8900 0.5000 0.0000 C 0 0 0 0 0 0 -0.9900 1.5000 0.0000 C 0 0 0 0 0 0 -0.1300 2.0000 0.0000 C 0 0 0 0 0 0 -0.1300 3.0000 0.0000 O 0 0 0 0 0 0 0.7400 1.5000 0.0000 O 0 0 0 0 0 0 1.6100 2.0000 0.0000 C 0 0 0 0 0 0 2.4700 1.5000 0.0000 C 0 0 0 0 0 0 -1.9700 1.7000 0.0000 C 0 0 0 0 0 0 -2.4700 2.5700 0.0000 C 0 0 0 0 0 0 -2.4700 0.8400 0.0000 N 0 0 0 0 0 0 -1.8000 0.1000 0.0000 N 0 0 0 0 0 0 1.7100 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 2 0 8 18 1 0 9 10 1 0 9 15 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 15 17 2 0 17 18 1 0 M END > (7664) ST070133 > (7664) C14H17N3O2 > (7664) 259.308013916016 > (7664) > (7664) 96 > (7664) H > (7664) 9 > (7664) MyriaScreenII > (7664) http://myriascreen.com/ > (7664) c1cc(c(cc1)Nc1[nH]nc(c1C(=O)OCC)C)C > (7664) ethyl 3-methyl-5-[(2-methylphenyl)amino]pyrazole-4-carboxylate > (7664) 5 > (7664) 4 > (7664) 3 > (7664) -3.85680675506592 > (7664) 2.92823958396912 > (7664) 2 > (7664) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 O 0 0 0 0 0 0 3.0300 -0.5000 0.0000 Br 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1600 1.0000 0.0000 C 0 0 0 0 0 0 2.1600 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 O 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 18 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 27 2 0 8 9 1 0 8 19 1 0 9 10 1 0 9 18 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 12 17 1 0 13 14 2 0 14 15 1 0 15 16 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 22 25 1 0 23 24 1 0 25 26 1 0 M END > (7665) ST070202 > (7665) C21H17BrN2O3 > (7665) 425.281646728516 > (7665) > (7665) 96 > (7665) A > (7665) 10 > (7665) MyriaScreenII > (7665) http://myriascreen.com/ > (7665) c1cc2c(cc1)C(N(C(N2)c1cc(ccc1O)Br)c1ccc(cc1)OC)=O > (7665) 2-(5-bromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)-1,2,3-trihydroquinazolin-4-one > (7665) 5 > (7665) 4 > (7665) 2 > (7665) -4.90366268157959 > (7665) 4.40102291107178 > (7665) 3 > (7665) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 0.5000 0.0000 N 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -3.5000 0.0000 O 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 2.5000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 18 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 19 1 0 10 11 1 0 10 18 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 22 25 1 0 23 24 1 0 M END > (7666) ST070256 > (7666) C21H18N2O2 > (7666) 330.386199951172 > (7666) > (7666) 96 > (7666) B > (7666) 10 > (7666) MyriaScreenII > (7666) http://myriascreen.com/ > (7666) c1cc2c(cc1)C(N(C(N2)c1cccc(c1)O)c1ccc(cc1)C)=O > (7666) 2-(3-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3-trihydroquinazolin-4-one > (7666) 4 > (7666) 4 > (7666) 2 > (7666) -4.7114429473877 > (7666) 4.33643531799316 > (7666) 2 > (7666) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.2500 -0.5300 0.0000 C 0 0 0 0 0 0 -1.2500 -0.5300 0.0000 O 0 0 0 0 0 0 -0.7500 0.3400 0.0000 C 0 0 0 0 0 0 0.2500 0.3400 0.0000 C 0 0 0 0 0 0 0.7500 -0.5300 0.0000 C 0 0 0 0 0 0 0.4400 -1.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -1.9800 0.0000 C 0 0 0 0 0 0 1.2500 -2.0700 0.0000 N 0 0 0 0 0 0 2.0600 -1.4800 0.0000 N 0 0 0 0 0 0 1.7500 -0.5300 0.0000 C 0 0 0 0 0 0 2.2500 0.3400 0.0000 N 0 0 0 0 0 0 0.7500 1.2000 0.0000 C 0 0 0 0 0 0 0.2500 2.0700 0.0000 C 0 0 0 0 0 0 -0.7500 2.0700 0.0000 C 0 0 0 0 0 0 -1.2500 1.2000 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 15 2 0 4 5 1 0 4 12 2 0 5 6 1 0 5 10 2 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (7667) ST070274 > (7667) C11H13N3O > (7667) 203.243835449219 > (7667) > (7667) 96 > (7667) C > (7667) 10 > (7667) MyriaScreenII > (7667) http://myriascreen.com/ > (7667) COc1c(cccc1)c1c(n[nH]c1N)C > (7667) 4-(2-methoxyphenyl)-3-methylpyrazole-5-ylamine > (7667) 4 > (7667) 4 > (7667) 2 > (7667) -3.55849123001099 > (7667) 2.94794678688049 > (7667) 1 > (7667) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.4800 0.2400 0.0000 C 0 0 0 0 0 0 -0.8500 -0.5100 0.0000 S 0 0 0 0 0 0 0.0800 -0.1500 0.0000 C 0 0 0 0 0 0 0.0000 0.8300 0.0000 C 0 0 0 0 0 0 -0.9700 1.1000 0.0000 C 0 0 0 0 0 0 0.8200 1.4500 0.0000 C 0 0 0 0 0 0 1.7600 1.0600 0.0000 O 0 0 0 0 0 0 2.5500 1.6800 0.0000 C 0 0 0 0 0 0 0.6700 2.4600 0.0000 O 0 0 0 0 0 0 0.9400 -0.7400 0.0000 N 0 0 0 0 0 0 1.8400 -0.3100 0.0000 C 0 0 0 0 0 0 2.7000 -0.8600 0.0000 C 0 0 0 0 0 0 2.6300 -1.8800 0.0000 C 0 0 0 0 0 0 3.4500 -2.4600 0.0000 C 0 0 0 0 0 0 4.3900 -1.9800 0.0000 C 0 0 0 0 0 0 4.4600 -0.9700 0.0000 N 0 0 0 0 0 0 3.6000 -0.4100 0.0000 C 0 0 0 0 0 0 1.8600 0.4600 0.0000 O 0 0 0 0 0 0 -2.4600 0.1400 0.0000 C 0 0 0 0 0 0 -3.0300 0.9500 0.0000 C 0 0 0 0 0 0 -4.0500 0.8500 0.0000 C 0 0 0 0 0 0 -4.4600 -0.0500 0.0000 C 0 0 0 0 0 0 -3.8700 -0.8700 0.0000 C 0 0 0 0 0 0 -2.8800 -0.7600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 19 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 9 2 0 7 8 1 0 10 11 1 0 11 12 1 0 11 18 2 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (7668) ST070507 > (7668) C18H14N2O3S > (7668) 338.386840820313 > (7668) > (7668) 96 > (7668) D > (7668) 10 > (7668) MyriaScreenII > (7668) http://myriascreen.com/ > (7668) c1(sc(NC(c2cccnc2)=O)c(c1)C(OC)=O)c1ccccc1 > (7668) methyl 5-phenyl-2-(3-pyridylcarbonylamino)thiophene-3-carboxylate > (7668) 5 > (7668) 4 > (7668) 3 > (7668) -4.50373601913452 > (7668) 3.4623544216156 > (7668) 3 > (7668) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.2600 0.0000 C 0 0 0 0 0 0 0.0000 -0.7400 0.0000 C 0 0 0 0 0 0 0.8600 -1.2400 0.0000 C 0 0 0 0 0 0 0.8600 -2.2400 0.0000 C 0 0 0 0 0 0 0.0000 -2.7600 0.0000 N 0 0 0 0 0 0 -0.8700 -2.2600 0.0000 C 0 0 0 0 0 0 -1.7300 -2.7600 0.0000 C 0 0 0 0 0 0 -2.5900 -2.2600 0.0000 C 0 0 0 0 0 0 -2.5900 -1.2600 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7600 0.0000 C 0 0 0 0 0 0 -3.4600 -2.7600 0.0000 C 0 0 0 0 0 0 -1.7300 -3.7600 0.0000 C 0 0 0 0 0 0 1.7200 -0.7400 0.0000 C 0 0 0 0 0 0 2.5900 -1.2300 0.0000 O 0 0 0 0 0 0 2.6000 -2.2300 0.0000 C 0 0 0 0 0 0 3.4600 -2.7300 0.0000 C 0 0 0 0 0 0 1.7200 0.2600 0.0000 O 0 0 0 0 0 0 -0.0100 0.2600 0.0000 N 0 0 0 0 0 0 -0.8900 0.7400 0.0000 C 0 0 0 0 0 0 -0.8900 1.7400 0.0000 C 0 0 0 0 0 0 -1.7500 2.2600 0.0000 C 0 0 0 0 0 0 -1.7400 3.2500 0.0000 N 0 0 0 0 0 0 -0.8700 3.7600 0.0000 C 0 0 0 0 0 0 -2.6100 3.7600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 2 0 2 3 2 0 2 18 1 0 3 4 1 0 3 13 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 12 1 0 8 9 2 0 8 11 1 0 9 10 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 M END > (7669) ST070518 > (7669) C19H27N3O2 > (7669) 329.442413330078 > (7669) HCl > (7669) 96 > (7669) E > (7669) 10 > (7669) MyriaScreenII > (7669) http://myriascreen.com/ > (7669) c12c(c(cnc1c(c(C)cc2)C)C(OCC)=O)NCCCN(C)C > (7669) ethyl 4-{[3-(dimethylamino)propyl]amino}-7,8-dimethylquinoline-3-carboxylate > (7669) 5 > (7669) 4 > (7669) 6 > (7669) -4.87778663635254 > (7669) 4.16475439071655 > (7669) 2 > (7669) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -1.6700 -1.3700 0.0000 C 0 0 0 0 0 0 -2.5100 -1.8600 0.0000 C 0 0 0 0 0 0 -2.5100 -2.8400 0.0000 C 0 0 0 0 0 0 -1.6700 -3.3200 0.0000 N 0 0 0 0 0 0 -0.8400 -2.8400 0.0000 C 0 0 0 0 0 0 -0.8400 -1.8600 0.0000 C 0 0 0 0 0 0 0.0400 -1.3700 0.0000 C 0 0 0 0 0 0 0.8800 -1.8600 0.0000 O 0 0 0 0 0 0 1.7500 -1.3600 0.0000 C 0 0 0 0 0 0 2.6100 -1.8600 0.0000 C 0 0 0 0 0 0 3.4700 -1.3700 0.0000 C 0 0 0 0 0 0 4.3200 -1.8700 0.0000 C 0 0 0 0 0 0 5.1800 -1.3800 0.0000 C 0 0 0 0 0 0 0.0400 -0.4000 0.0000 O 0 0 0 0 0 0 0.0400 -3.3200 0.0000 C 0 0 0 0 0 0 -3.3500 -3.3200 0.0000 C 0 0 0 0 0 0 -4.2100 -2.8400 0.0000 C 0 0 0 0 0 0 -4.2100 -1.8600 0.0000 C 0 0 0 0 0 0 -3.3500 -1.3700 0.0000 C 0 0 0 0 0 0 -3.3500 -0.4000 0.0000 O 0 0 0 0 0 0 -4.7000 -3.6900 0.0000 C 0 0 0 0 0 0 -5.1800 -2.8400 0.0000 C 0 0 0 0 0 0 -1.6700 0.2700 0.0000 C 0 0 0 0 0 0 -0.8400 0.7700 0.0000 C 0 0 0 0 0 0 -0.8400 1.7300 0.0000 C 0 0 0 0 0 0 -1.6700 2.2300 0.0000 C 0 0 0 0 0 0 -2.5100 1.7300 0.0000 C 0 0 0 0 0 0 -2.5100 0.7700 0.0000 C 0 0 0 0 0 0 -1.6600 3.2300 0.0000 O 0 0 0 0 0 0 -0.7900 3.6900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 2 0 2 19 1 0 3 4 1 0 3 16 1 0 4 5 1 0 5 6 2 0 5 15 1 0 6 7 1 0 7 8 1 0 7 14 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 16 17 1 0 17 18 1 0 17 21 1 0 17 22 1 0 18 19 1 0 19 20 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 29 1 0 27 28 2 0 29 30 1 0 M END > (7670) ST070530 > (7670) C25H33NO4 > (7670) 411.541351318359 > (7670) > (7670) 96 > (7670) F > (7670) 10 > (7670) MyriaScreenII > (7670) http://myriascreen.com/ > (7670) C=12C(C(=C(C)NC1CC(C)(C)CC2=O)C(OCCCCC)=O)c1ccc(OC)cc1 > (7670) pentyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline -3-carboxylate > (7670) 5 > (7670) 3 > (7670) 6 > (7670) -5.89871692657471 > (7670) 6.59112787246704 > (7670) 4 > (7670) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 2.9900 -1.1700 0.0000 N 0 0 0 0 0 0 3.6600 -1.8500 0.0000 C 0 0 0 0 0 0 3.4100 -2.7700 0.0000 C 0 0 0 0 0 0 1.8200 -2.3300 0.0000 C 0 0 0 0 0 0 2.0700 -1.4200 0.0000 C 0 0 0 0 0 0 0.9100 -2.8600 0.0000 C 0 0 0 0 0 0 0.0100 -2.3300 0.0000 O 0 0 0 0 0 0 -0.8500 -1.8300 0.0000 C 0 0 0 0 0 0 -1.7300 -2.3300 0.0000 C 0 0 0 0 0 0 -2.5900 -1.8300 0.0000 N 0 0 0 0 0 0 -3.4600 -2.3300 0.0000 C 0 0 0 0 0 0 -4.3200 -1.8200 0.0000 C 0 0 0 0 0 0 -5.1900 -2.3200 0.0000 C 0 0 0 0 0 0 -5.1900 -3.3200 0.0000 C 0 0 0 0 0 0 -4.3200 -3.8200 0.0000 C 0 0 0 0 0 0 -3.4600 -3.3200 0.0000 C 0 0 0 0 0 0 -6.0600 -3.8300 0.0000 C 0 0 0 0 0 0 -1.7300 -3.3300 0.0000 O 0 0 0 0 0 0 0.9100 -3.9100 0.0000 O 0 0 0 0 0 0 4.5800 -1.6000 0.0000 O 0 0 0 0 0 0 3.2300 -0.2500 0.0000 C 0 0 0 0 0 0 4.1600 -0.0100 0.0000 C 0 0 0 0 0 0 4.4000 0.9000 0.0000 C 0 0 0 0 0 0 3.7300 1.5800 0.0000 C 0 0 0 0 0 0 2.8100 1.3300 0.0000 C 0 0 0 0 0 0 2.5700 0.4100 0.0000 C 0 0 0 0 0 0 3.9800 2.4900 0.0000 C 0 0 0 0 0 0 4.9000 2.7400 0.0000 C 0 0 0 0 0 0 5.1400 3.6600 0.0000 C 0 0 0 0 0 0 6.0600 3.9100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 1 0 2 20 2 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 19 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 18 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (7671) ST070559 > (7671) C24H28N2O4 > (7671) 408.497406005859 > (7671) > (7671) 96 > (7671) G > (7671) 10 > (7671) MyriaScreenII > (7671) http://myriascreen.com/ > (7671) N1(C(CC(C1)C(OCC(Nc1ccc(cc1)C)=O)=O)=O)c1ccc(cc1)CCCC > (7671) [N-(4-methylphenyl)carbamoyl]methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carbo xylate > (7671) 6 > (7671) 4 > (7671) 6 > (7671) -5.25288963317871 > (7671) 4.55530452728271 > (7671) 4 > (7671) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.1700 1.0100 0.0000 C 0 0 0 0 0 0 -2.1700 0.0100 0.0000 C 0 0 0 0 0 0 -1.3000 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4300 0.0100 0.0000 C 0 0 0 0 0 0 0.4400 -0.4900 0.0000 N 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -0.0100 0.0000 C 0 0 0 0 0 0 3.8900 -0.5100 0.0000 O 0 0 0 0 0 0 3.8800 -1.5100 0.0000 C 0 0 0 0 0 0 3.0300 0.9900 0.0000 C 0 0 0 0 0 0 2.1700 1.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0100 0.0000 O 0 0 0 0 0 0 -3.0400 -0.4900 0.0000 N 0 0 0 0 0 0 -3.8900 0.0100 0.0000 C 0 0 0 0 0 0 -3.8900 1.0100 0.0000 C 0 0 0 0 0 0 -3.0400 1.5100 0.0000 N 0 0 0 0 0 0 -1.3000 1.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 2 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 1 0 6 7 2 0 6 13 1 0 7 8 1 0 8 9 1 0 8 11 2 0 9 10 1 0 11 12 1 0 12 13 2 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (7672) ST070562 > (7672) C13H17N3O3 > (7672) 263.29638671875 > (7672) > (7672) 96 > (7672) H > (7672) 10 > (7672) MyriaScreenII > (7672) http://myriascreen.com/ > (7672) C1(C(CC(Nc2cc(OC)ccc2)=O)NCCN1)=O > (7672) N-(3-methoxyphenyl)-2-(3-oxopiperazin-2-yl)acetamide > (7672) 6 > (7672) 4 > (7672) 3 > (7672) -2.95817518234253 > (7672) 0.146870896220207 > (7672) 3 > (7672) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -0.9500 -2.7100 0.0000 C 0 0 0 0 0 0 -0.9900 -1.7000 0.0000 N 0 0 0 0 0 0 -1.8100 -1.2000 0.0000 C 0 0 0 0 0 0 -2.6700 -1.7100 0.0000 C 0 0 0 0 0 0 -2.6700 -2.7100 0.0000 C 0 0 0 0 0 0 -1.8100 -3.2000 0.0000 N 0 0 0 0 0 0 -3.5400 -3.2000 0.0000 C 0 0 0 0 0 0 -1.8100 -0.2000 0.0000 C 0 0 0 0 0 0 -0.0900 -1.2500 0.0000 C 0 0 0 0 0 0 -0.0300 -0.2600 0.0000 C 0 0 0 0 0 0 0.8600 0.2000 0.0000 N 0 0 0 0 0 0 0.9200 1.2000 0.0000 C 0 0 0 0 0 0 1.8100 1.6400 0.0000 C 0 0 0 0 0 0 1.8700 2.6400 0.0000 C 0 0 0 0 0 0 1.0400 3.2000 0.0000 C 0 0 0 0 0 0 0.1300 2.7500 0.0000 C 0 0 0 0 0 0 0.0700 1.7500 0.0000 C 0 0 0 0 0 0 -0.8200 1.3100 0.0000 C 0 0 0 0 0 0 -1.6600 1.8500 0.0000 C 0 0 0 0 0 0 2.6500 1.0900 0.0000 C 0 0 0 0 0 0 3.5400 1.5400 0.0000 C 0 0 0 0 0 0 -0.8700 0.2900 0.0000 O 0 0 0 0 0 0 0.7400 -1.8100 0.0000 C 0 0 0 0 0 0 -0.0800 -3.2000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 2 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 9 10 1 0 9 23 1 0 10 11 1 0 10 22 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 20 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 20 21 1 0 M END > (7673) ST070593 > (7673) C19H25N3O2 > (7673) 327.426513671875 > (7673) > (7673) 96 > (7673) A > (7673) 11 > (7673) MyriaScreenII > (7673) http://myriascreen.com/ > (7673) c1(n(c(C)cc(n1)C)C(C(Nc1c(cccc1CC)CC)=O)C)=O > (7673) N-(2,6-diethylphenyl)-2-(4,6-dimethyl-2-oxohydropyrimidinyl)propanamide > (7673) 5 > (7673) 4 > (7673) 4 > (7673) -5.07242107391357 > (7673) 5.18733263015747 > (7673) 2 > (7673) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.2900 1.2700 0.0000 C 0 0 0 0 0 0 -0.4200 0.7600 0.0000 O 0 0 0 0 0 0 -0.4200 -0.2500 0.0000 C 0 0 0 0 0 0 0.4400 -0.7500 0.0000 C 0 0 0 0 0 0 1.3100 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 -0.7600 0.0000 C 0 0 0 0 0 0 3.0300 -0.2600 0.0000 C 0 0 0 0 0 0 3.8900 -0.7600 0.0000 C 0 0 0 0 0 0 3.8900 -1.7700 0.0000 C 0 0 0 0 0 0 4.7500 -2.2600 0.0000 F 0 0 0 0 0 0 3.0300 -2.2600 0.0000 C 0 0 0 0 0 0 2.1600 -1.7600 0.0000 C 0 0 0 0 0 0 0.4400 -1.7500 0.0000 O 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 0.7600 0.0000 C 0 0 0 0 0 0 -3.0300 1.2600 0.0000 C 0 0 0 0 0 0 -3.8900 0.7500 0.0000 C 0 0 0 0 0 0 -3.8900 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -4.7500 1.2500 0.0000 C 0 0 0 0 0 0 -1.2900 2.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 22 2 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 13 2 0 5 6 1 0 6 7 1 0 6 12 2 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 M END > (7674) ST070600 > (7674) C17H14FNO3 > (7674) 299.301513671875 > (7674) > (7674) 96 > (7674) B > (7674) 11 > (7674) MyriaScreenII > (7674) http://myriascreen.com/ > (7674) C1(OC(C(Nc2ccc(cc2)F)=O)Cc2c1cc(cc2)C)=O > (7674) N-(4-fluorophenyl)(7-methyl-1-oxoisochroman-3-yl)carboxamide > (7674) 4 > (7674) 4 > (7674) 1 > (7674) -4.48808622360229 > (7674) 4.29590272903442 > (7674) 3 > (7674) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.7200 1.7600 0.0000 C 0 0 0 0 0 0 -0.8500 1.2600 0.0000 O 0 0 0 0 0 0 -0.8500 0.2500 0.0000 C 0 0 0 0 0 0 0.0100 -0.2500 0.0000 C 0 0 0 0 0 0 0.8800 0.2500 0.0000 N 0 0 0 0 0 0 1.7400 -0.2600 0.0000 C 0 0 0 0 0 0 2.5900 0.2400 0.0000 C 0 0 0 0 0 0 3.4600 -0.2600 0.0000 C 0 0 0 0 0 0 3.4600 -1.2600 0.0000 C 0 0 0 0 0 0 4.3200 -1.7600 0.0000 C 0 0 0 0 0 0 5.1800 -1.2600 0.0000 O 0 0 0 0 0 0 4.3200 -2.7600 0.0000 O 0 0 0 0 0 0 2.5800 -1.7600 0.0000 C 0 0 0 0 0 0 1.7200 -1.2600 0.0000 C 0 0 0 0 0 0 0.0100 -1.2500 0.0000 O 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.5900 1.2600 0.0000 C 0 0 0 0 0 0 -3.4600 1.7600 0.0000 C 0 0 0 0 0 0 -4.3200 1.2500 0.0000 C 0 0 0 0 0 0 -4.3200 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -5.1800 1.7500 0.0000 C 0 0 0 0 0 0 -1.7200 2.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 24 2 0 2 3 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 15 2 0 5 6 1 0 6 7 1 0 6 14 2 0 7 8 2 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 2 0 10 12 1 0 13 14 1 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 M END > (7675) ST070613 > (7675) C18H15NO5 > (7675) 325.320831298828 > (7675) > (7675) 96 > (7675) C > (7675) 11 > (7675) MyriaScreenII > (7675) http://myriascreen.com/ > (7675) C1(OC(C(Nc2ccc(C(=O)O)cc2)=O)Cc2c1cc(cc2)C)=O > (7675) 4-[(7-methyl-1-oxoisochroman-3-yl)carbonylamino]benzoic acid > (7675) 6 > (7675) 4 > (7675) 2 > (7675) -4.39101266860962 > (7675) 4.05275964736938 > (7675) 5 > (7675) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -1.7500 -0.5200 0.0000 C 0 0 0 0 0 0 -1.2600 0.3600 0.0000 C 0 0 0 0 0 0 -0.2500 0.3800 0.0000 N 0 0 0 0 0 0 0.2500 -0.5000 0.0000 C 0 0 0 0 0 0 -0.2300 -1.3600 0.0000 N 0 0 0 0 0 0 -1.2300 -1.3800 0.0000 C 0 0 0 0 0 0 -1.9000 -2.1400 0.0000 S 0 0 0 0 0 0 -2.8200 -1.7300 0.0000 C 0 0 0 0 0 0 -2.7300 -0.7400 0.0000 C 0 0 0 0 0 0 -3.4900 -0.0900 0.0000 C 0 0 0 0 0 0 -3.2900 0.8900 0.0000 C 0 0 0 0 0 0 -4.0400 1.5600 0.0000 C 0 0 0 0 0 0 -4.9900 1.2300 0.0000 C 0 0 0 0 0 0 -5.1800 0.2400 0.0000 C 0 0 0 0 0 0 -4.4300 -0.4100 0.0000 C 0 0 0 0 0 0 -5.7500 1.8800 0.0000 F 0 0 0 0 0 0 0.2400 1.2400 0.0000 C 0 0 0 0 0 0 1.2400 1.2600 0.0000 C 0 0 0 0 0 0 1.7500 0.4100 0.0000 N 0 0 0 0 0 0 2.7500 0.4100 0.0000 C 0 0 0 0 0 0 3.2600 -0.4400 0.0000 C 0 0 0 0 0 0 4.2500 -0.4200 0.0000 C 0 0 0 0 0 0 4.7500 0.4400 0.0000 C 0 0 0 0 0 0 5.7500 0.4700 0.0000 F 0 0 0 0 0 0 4.2200 1.3000 0.0000 C 0 0 0 0 0 0 3.2300 1.2900 0.0000 C 0 0 0 0 0 0 1.7200 2.1400 0.0000 O 0 0 0 0 0 0 -1.7800 1.2100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 1 0 2 28 2 0 3 4 1 0 3 17 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 1 0 18 19 1 0 18 27 2 0 19 20 1 0 20 21 2 0 20 26 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 M END > (7676) ST070631 > (7676) C20H13F2N3O2S > (7676) 397.405059814453 > (7676) > (7676) 96 > (7676) D > (7676) 11 > (7676) MyriaScreenII > (7676) http://myriascreen.com/ > (7676) c12c(n(CC(Nc3ccc(cc3)F)=O)cnc1scc2c1ccc(cc1)F)=O > (7676) N-(4-fluorophenyl)-2-[5-(4-fluorophenyl)-4-oxo(3-hydrothiopheno[2,3-d]pyrimidi n-3-yl)]acetamide > (7676) 5 > (7676) 4 > (7676) 2 > (7676) -4.48041296005249 > (7676) 2.77855372428894 > (7676) 2 > (7676) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.5300 -1.3400 0.0000 N 0 0 0 0 0 0 1.1000 -0.5300 0.0000 C 0 0 0 0 0 0 0.5100 0.2500 0.0000 C 0 0 0 0 0 0 -0.4200 -0.0600 0.0000 C 0 0 0 0 0 0 -0.4100 -1.0300 0.0000 C 0 0 0 0 0 0 -1.2600 -1.5300 0.0000 C 0 0 0 0 0 0 -2.1100 -1.0400 0.0000 C 0 0 0 0 0 0 -2.1100 -0.0600 0.0000 C 0 0 0 0 0 0 -1.2600 0.4400 0.0000 C 0 0 0 0 0 0 -1.2600 -2.5200 0.0000 C 0 0 0 0 0 0 1.1300 0.9800 0.0000 N 0 0 0 0 0 0 1.1200 1.9400 0.0000 C 0 0 0 0 0 0 0.1300 2.5200 0.0000 O 0 0 0 0 0 0 2.1100 2.5200 0.0000 C 0 0 0 0 0 0 2.0800 -0.5300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 15 2 0 3 4 1 0 3 11 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 2 0 8 9 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > (7677) ST070632 > (7677) C11H12N2O2 > (7677) 204.228561401367 > (7677) > (7677) 96 > (7677) E > (7677) 11 > (7677) MyriaScreenII > (7677) http://myriascreen.com/ > (7677) N1C(C(NC(=O)C)c2c1c(ccc2)C)=O > (7677) N-(7-methyl-2-oxoindolin-3-yl)acetamide > (7677) 4 > (7677) 4 > (7677) 1 > (7677) -2.99832630157471 > (7677) 0.936906754970551 > (7677) 2 > (7677) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.2800 -1.2600 0.0000 C 0 0 0 0 0 0 -1.2800 -0.2600 0.0000 C 0 0 0 0 0 0 -2.1300 0.2400 0.0000 C 0 0 0 0 0 0 -3.0100 -0.2700 0.0000 C 0 0 0 0 0 0 -3.0100 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1300 -1.7600 0.0000 C 0 0 0 0 0 0 -3.9000 0.2300 0.0000 O 0 0 0 0 0 0 -0.4000 0.2500 0.0000 O 0 0 0 0 0 0 -0.4000 -1.7600 0.0000 C 0 0 0 0 0 0 0.4700 -1.2600 0.0000 C 0 0 0 0 0 0 0.4700 -0.2600 0.0000 O 0 0 0 0 0 0 1.3300 0.2400 0.0000 C 0 0 0 0 0 0 2.1900 -0.2700 0.0000 C 0 0 0 0 0 0 3.0500 0.2400 0.0000 C 0 0 0 0 0 0 3.0500 1.2500 0.0000 C 0 0 0 0 0 0 2.1900 1.7300 0.0000 C 0 0 0 0 0 0 1.3300 1.2300 0.0000 C 0 0 0 0 0 0 3.9000 1.7700 0.0000 C 0 0 0 0 0 0 3.8700 2.7600 0.0000 C 0 0 0 0 0 0 -0.4000 -2.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 9 10 1 0 9 20 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 M END > (7678) ST070645 > (7678) C16H16O4 > (7678) 272.300628662109 > (7678) > (7678) 96 > (7678) F > (7678) 11 > (7678) MyriaScreenII > (7678) http://myriascreen.com/ > (7678) c1(c(cc(cc1)O)O)C(COc1ccc(cc1)CC)=O > (7678) 1-(2,4-dihydroxyphenyl)-2-(4-ethylphenoxy)ethan-1-one > (7678) 4 > (7678) 4 > (7678) 5 > (7678) -4.08230447769165 > (7678) 3.64781618118286 > (7678) 4 > (7678) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -1.8400 0.2200 0.0000 N 0 0 0 0 0 0 -2.6300 -0.3600 0.0000 C 0 0 0 0 0 0 -3.4400 0.2900 0.0000 C 0 0 0 0 0 0 -3.1400 1.2100 0.0000 C 0 0 0 0 0 0 -2.1400 1.2000 0.0000 C 0 0 0 0 0 0 -1.3500 1.8700 0.0000 O 0 0 0 0 0 0 -3.8200 2.0100 0.0000 C 0 0 0 0 0 0 -4.8200 1.7900 0.0000 C 0 0 0 0 0 0 -5.1200 0.8300 0.0000 C 0 0 0 0 0 0 -4.4500 0.0700 0.0000 C 0 0 0 0 0 0 -2.6800 -1.2000 0.0000 O 0 0 0 0 0 0 -0.8800 -0.1900 0.0000 C 0 0 0 0 0 0 -0.0800 0.4500 0.0000 C 0 0 0 0 0 0 0.8800 0.1100 0.0000 O 0 0 0 0 0 0 -0.2300 1.4500 0.0000 N 0 0 0 0 0 0 0.5200 2.0700 0.0000 C 0 0 0 0 0 0 0.3800 3.0500 0.0000 C 0 0 0 0 0 0 1.1500 3.6800 0.0000 C 0 0 0 0 0 0 2.0800 3.3200 0.0000 C 0 0 0 0 0 0 2.8700 3.9600 0.0000 C 0 0 0 0 0 0 2.7300 4.9600 0.0000 C 0 0 0 0 0 0 1.7700 5.3000 0.0000 C 0 0 0 0 0 0 1.0100 4.6600 0.0000 C 0 0 0 0 0 0 -0.6600 -1.0900 0.0000 C 0 0 0 0 0 0 0.2900 -1.3600 0.0000 C 0 0 0 0 0 0 0.9900 -0.6800 0.0000 C 0 0 0 0 0 0 1.9600 -0.9500 0.0000 C 0 0 0 0 0 0 2.2300 -1.8900 0.0000 C 0 0 0 0 0 0 1.5200 -2.6000 0.0000 C 0 0 0 0 0 0 0.5400 -2.3300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 12 24 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 25 1 0 25 26 1 0 25 30 2 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 M END > (7679) ST070683 > (7679) C25H22N2O3 > (7679) 398.461364746094 > (7679) > (7679) 96 > (7679) G > (7679) 11 > (7679) MyriaScreenII > (7679) http://myriascreen.com/ > (7679) N1(C(c2ccccc2C1=O)=O)C(C(=O)NCCc1ccccc1)Cc1ccccc1 > (7679) 2-(1,3-dioxobenzo[c]azolidin-2-yl)-3-phenyl-N-(2-phenylethyl)propanamide > (7679) 5 > (7679) 4 > (7679) 4 > (7679) -5.08966207504272 > (7679) 3.95212483406067 > (7679) 3 > (7679) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.4400 -0.2400 0.0000 C 0 0 0 0 0 0 -1.3300 0.2600 0.0000 C 0 0 0 0 0 0 -2.1800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1800 -1.2300 0.0000 C 0 0 0 0 0 0 -1.3300 -1.7400 0.0000 C 0 0 0 0 0 0 -0.4400 -1.2200 0.0000 C 0 0 0 0 0 0 -1.3300 -2.7300 0.0000 C 0 0 0 0 0 0 -1.3300 1.2600 0.0000 C 0 0 0 0 0 0 -2.1900 1.7600 0.0000 C 0 0 0 0 0 0 -0.4600 1.7600 0.0000 C 0 0 0 0 0 0 0.4400 0.2500 0.0000 O 0 0 0 0 0 0 1.3000 -0.2900 0.0000 C 0 0 0 0 0 0 2.1900 0.2100 0.0000 C 0 0 0 0 0 0 3.0200 -0.3200 0.0000 O 0 0 0 0 0 0 2.2200 1.2000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 11 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 8 9 1 0 8 10 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > (7680) ST070686 > (7680) C12H17NO2 > (7680) 207.272521972656 > (7680) > (7680) 96 > (7680) H > (7680) 11 > (7680) MyriaScreenII > (7680) http://myriascreen.com/ > (7680) c1(c(ccc(c1)C)C(C)C)OCC(=O)N > (7680) 2-[5-methyl-2-(methylethyl)phenoxy]acetamide > (7680) 3 > (7680) 4 > (7680) 4 > (7680) -3.59995865821838 > (7680) 2.71386742591858 > (7680) 2 > (7680) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 1.6800 0.7300 0.0000 N 0 0 0 0 0 0 0.8400 1.2100 0.0000 C 0 0 0 0 0 0 0.8400 2.1900 0.0000 N 0 0 0 0 0 0 2.5200 2.1900 0.0000 N 0 0 0 0 0 0 2.5200 1.2100 0.0000 C 0 0 0 0 0 0 3.3600 0.7300 0.0000 S 0 0 0 0 0 0 0.0000 0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8500 -0.7300 0.0000 C 0 0 0 0 0 0 -1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 -2.5300 -0.7300 0.0000 O 0 0 0 0 0 0 -3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8500 -1.7000 0.0000 O 0 0 0 0 0 0 -1.6900 -2.1900 0.0000 C 0 0 0 0 0 0 1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 2.5300 -0.7300 0.0000 C 0 0 0 0 0 0 2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 1.6900 -2.1900 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 1 0 17 18 1 0 17 22 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (7681) R518840 > (7681) C17H17N3O2S > (7681) 327.407012939453 > (7681) > (7681) 97 > (7681) A > (7681) 2 > (7681) MyriaScreenII > (7681) http://myriascreen.com/ > (7681) n1(c(nnc1S)c1cc(c(cc1)OC)OC)c1c(cccc1)C > (7681) 5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazole-3-thiol > (7681) 5 > (7681) 4 > (7681) 4 > (7681) -4.62863922119141 > (7681) 3.84208631515503 > (7681) 2 > (7681) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.6900 0.7300 0.0000 N 0 0 0 0 0 0 0.8400 1.2100 0.0000 C 0 0 0 0 0 0 0.8400 2.1800 0.0000 N 0 0 0 0 0 0 2.5200 2.1800 0.0000 N 0 0 0 0 0 0 2.5200 1.2100 0.0000 C 0 0 0 0 0 0 3.3600 0.7300 0.0000 S 0 0 0 0 0 0 0.0000 0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 -0.7300 0.0000 C 0 0 0 0 0 0 -3.3600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 -1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 0.2400 0.0000 C 0 0 0 0 0 0 1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 0.8500 -0.7300 0.0000 C 0 0 0 0 0 0 0.8600 -1.7000 0.0000 C 0 0 0 0 0 0 1.7100 -2.1800 0.0000 C 0 0 0 0 0 0 2.5400 -1.6900 0.0000 C 0 0 0 0 0 0 2.5300 -0.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 13 15 1 0 13 16 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (7682) R518867 > (7682) C18H25N3S > (7682) 315.482727050781 > (7682) > (7682) 97 > (7682) B > (7682) 2 > (7682) MyriaScreenII > (7682) http://myriascreen.com/ > (7682) n1(c(nnc1S)c1ccc(cc1)C(C)(C)C)C1CCCCC1 > (7682) 5-[4-(tert-butyl)phenyl]-4-cyclohexyl-1,2,4-triazole-3-thiol > (7682) 3 > (7682) 3 > (7682) 2 > (7682) -5.41898775100708 > (7682) 6.28692054748535 > (7682) 0 > (7682) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -2.9600 0.8800 0.0000 C 0 0 0 0 0 0 -2.9600 -0.0900 0.0000 C 0 0 0 0 0 0 -2.1200 -0.5800 0.0000 C 0 0 0 0 0 0 -1.2700 -0.0900 0.0000 N 0 0 0 0 0 0 -1.2700 0.8800 0.0000 C 0 0 0 0 0 0 -0.4300 1.3600 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5800 0.0000 C 0 0 0 0 0 0 0.4100 -0.0900 0.0000 C 0 0 0 0 0 0 0.4100 0.8800 0.0000 O 0 0 0 0 0 0 1.2500 -0.5800 0.0000 C 0 0 0 0 0 0 1.2500 -1.5500 0.0000 C 0 0 0 0 0 0 2.0900 -2.0400 0.0000 C 0 0 0 0 0 0 2.9300 -1.5500 0.0000 C 0 0 0 0 0 0 2.9300 -0.5800 0.0000 C 0 0 0 0 0 0 2.0900 -0.0900 0.0000 C 0 0 0 0 0 0 -3.8000 -0.5800 0.0000 C 0 0 0 0 0 0 -4.6400 -0.0900 0.0000 C 0 0 0 0 0 0 -4.6400 0.8800 0.0000 C 0 0 0 0 0 0 -3.8000 1.3600 0.0000 C 0 0 0 0 0 0 2.9600 1.5500 0.0000 O 0 0 0 0 0 0 3.8000 1.0700 0.0000 Cl 0 0 0 0 0 0 4.6400 1.5500 0.0000 O 0 0 0 0 0 0 3.8000 0.0900 0.0000 O 0 0 0 0 0 0 3.8000 2.0400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 2 0 21 22 1 0 21 23 2 0 21 24 2 0 M END > (7683) R520101 > (7683) C16H15ClN2O5 > (7683) 350.758270263672 > (7683) > (7683) 97 > (7683) C > (7683) 2 > (7683) MyriaScreenII > (7683) http://myriascreen.com/ > (7683) c12c(CN(C2=N)CC(=O)c2ccccc2)cccc1.O=Cl(O)(=O)=O > (7683) > (7683) 7 > (7683) 4 > (7683) 3 > (7683) -4.47284126281738 > (7683) 4.06267070770264 > (7683) 5 > (7683) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 -2.0400 1.1800 0.0000 C 0 0 0 0 0 0 -2.0400 0.2400 0.0000 C 0 0 0 0 0 0 -1.2200 -0.2300 0.0000 N 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 1.1800 0.0000 N 0 0 0 0 0 0 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -1.1800 0.0000 N 0 0 0 0 0 0 2.0400 -1.1800 0.0000 C 0 0 0 0 0 0 2.0400 -0.2400 0.0000 C 0 0 0 0 0 0 1.2200 0.2300 0.0000 N 0 0 0 0 0 0 1.2200 1.1800 0.0000 C 0 0 0 0 0 0 2.8500 0.2300 0.0000 C 0 0 0 0 0 0 3.6600 -0.2300 0.0000 C 0 0 0 0 0 0 3.6600 -1.1800 0.0000 C 0 0 0 0 0 0 2.8500 -1.6500 0.0000 C 0 0 0 0 0 0 -1.2200 -1.1800 0.0000 C 0 0 0 0 0 0 -2.8500 -0.2300 0.0000 C 0 0 0 0 0 0 -3.6600 0.2400 0.0000 C 0 0 0 0 0 0 -3.6600 1.1800 0.0000 C 0 0 0 0 0 0 -2.8500 1.6500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 16 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 8 15 1 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (7684) R522120 > (7684) C16H14N4 > (7684) 262.314117431641 > (7684) > (7684) 97 > (7684) D > (7684) 2 > (7684) MyriaScreenII > (7684) http://myriascreen.com/ > (7684) c12c(n(c(n2)c2nc3c(n2C)cccc3)C)cccc1 > (7684) 1-methyl-2-(1-methylbenzimidazol-2-yl)benzimidazole > (7684) 4 > (7684) 4 > (7684) 1 > (7684) -4.79391384124756 > (7684) 4.73673820495605 > (7684) 0 > (7684) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 N 0 0 0 0 0 0 -2.6000 -2.5000 0.0000 F 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 F 0 0 0 0 0 0 -0.8700 0.5000 0.0000 N 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 O 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.5000 0.0000 N 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 0.8700 3.5000 0.0000 O 0 0 0 0 0 0 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 -0.8700 3.5000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 F 0 0 0 0 0 0 0.8700 -2.5000 0.0000 N 0 0 0 0 0 0 0.8700 -3.5000 0.0000 C 0 0 0 0 0 0 1.7300 -4.0000 0.0000 C 0 0 0 0 0 0 2.6000 -3.5000 0.0000 O 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 19 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 20 21 1 0 20 25 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (7685) R523216 > (7685) C15H19F3N4O3 > (7685) 360.336242675781 > (7685) > (7685) 97 > (7685) E > (7685) 2 > (7685) MyriaScreenII > (7685) http://myriascreen.com/ > (7685) c1(c(c(c(c(n1)F)F)NC(=O)CN1CCOCC1)F)N1CCOCC1 > (7685) 2-morpholin-4-yl-N-(3,5,6-trifluoro-2-morpholin-4-yl(4-pyridyl))acetamide > (7685) 7 > (7685) 4 > (7685) 1 > (7685) -3.14501643180847 > (7685) -0.67892199754715 > (7685) 3 > (7685) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.4500 -1.9500 0.0000 S 0 0 0 0 0 0 -3.2700 -1.4800 0.0000 C 0 0 0 0 0 0 -3.2700 -0.5300 0.0000 C 0 0 0 0 0 0 -1.6300 -0.5300 0.0000 C 0 0 0 0 0 0 -1.6300 -1.4800 0.0000 C 0 0 0 0 0 0 -0.8200 -0.0600 0.0000 N 0 0 0 0 0 0 0.0000 -0.5300 0.0000 N 0 0 0 0 0 0 0.8200 -0.0600 0.0000 C 0 0 0 0 0 0 0.8200 0.8800 0.0000 O 0 0 0 0 0 0 1.6300 -0.5300 0.0000 C 0 0 0 0 0 0 1.6300 -1.4800 0.0000 C 0 0 0 0 0 0 3.2700 -1.4800 0.0000 C 0 0 0 0 0 0 3.2700 -0.5300 0.0000 C 0 0 0 0 0 0 2.4500 -0.0600 0.0000 O 0 0 0 0 0 0 -0.8200 0.8800 0.0000 C 0 0 0 0 0 0 0.0000 1.3500 0.0000 C 0 0 0 0 0 0 0.0000 2.2900 0.0000 C 0 0 0 0 0 0 -0.8200 2.7600 0.0000 C 0 0 0 0 0 0 -1.6300 2.2900 0.0000 C 0 0 0 0 0 0 -1.6300 1.3500 0.0000 C 0 0 0 0 0 0 -1.9800 -2.7600 0.0000 O 0 0 0 0 0 0 -2.9200 -2.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 2 0 1 22 2 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 15 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (7686) R523305 > (7686) C15H16N2O4S > (7686) 320.369110107422 > (7686) > (7686) 97 > (7686) F > (7686) 2 > (7686) MyriaScreenII > (7686) http://myriascreen.com/ > (7686) S1(CCC(C1)N(NC(=O)c1ccco1)c1ccccc1)(=O)=O > (7686) N-[(1,1-dioxothiolan-3-yl)phenylamino]-2-furylcarboxamide > (7686) 6 > (7686) 4 > (7686) 3 > (7686) -3.5943546295166 > (7686) 0.960612833499908 > (7686) 4 > (7686) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 22 0 0 0 0 0 0 0 0999 V2000 -3.1400 0.0000 0.0000 C 0 0 0 0 0 0 -3.1400 0.9800 0.0000 C 0 0 0 0 0 0 -2.2900 1.4600 0.0000 C 0 0 0 0 0 0 -1.4500 0.9800 0.0000 C 0 0 0 0 0 0 -1.4500 0.0000 0.0000 C 0 0 0 0 0 0 -1.9400 -0.8500 0.0000 C 0 0 0 0 0 0 -2.6800 -0.5900 0.0000 C 0 0 0 0 0 0 -3.6300 -0.8500 0.0000 C 0 0 0 0 0 0 -2.6800 0.3800 0.0000 C 0 0 0 0 0 0 -2.2000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.6000 -0.4900 0.0000 C 0 0 0 0 0 0 -0.6000 -1.4600 0.0000 N 0 0 0 0 0 0 -1.4500 -1.9500 0.0000 C 0 0 0 0 0 0 -1.4500 -2.9300 0.0000 C 0 0 0 0 0 0 -0.6000 -3.4200 0.0000 O 0 0 0 0 0 0 -0.6000 -4.3900 0.0000 C 0 0 0 0 0 0 -1.4500 -4.8800 0.0000 C 0 0 0 0 0 0 -2.2900 -3.4200 0.0000 C 0 0 0 0 0 0 0.2400 0.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 5 10 1 0 5 11 1 0 6 7 1 0 7 8 1 0 7 9 1 0 11 12 1 0 11 19 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (7687) R523437 > (7687) C16H21NO2 > (7687) 259.348266601563 > (7687) > (7687) 97 > (7687) G > (7687) 2 > (7687) MyriaScreenII > (7687) http://myriascreen.com/ > (7687) C12CC3CC(CC(C1)C3)(C2)C(NCc1occc1)=O > (7687) adamantanyl-N-(2-furylmethyl)carboxamide > (7687) 3 > (7687) 4 > (7687) 2 > (7687) -4.85610675811768 > (7687) 5.78041315078735 > (7687) 2 > (7687) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 29 0 0 0 0 0 0 0 0999 V2000 -0.4400 0.5000 0.0000 N 0 0 0 0 0 0 0.4400 1.0100 0.0000 C 0 0 0 0 0 0 0.9600 0.7000 0.0000 O 0 0 0 0 0 0 0.4400 2.0100 0.0000 C 0 0 0 0 0 0 1.3100 1.5100 0.0000 C 0 0 0 0 0 0 2.1800 2.0100 0.0000 C 0 0 0 0 0 0 2.1800 3.0100 0.0000 C 0 0 0 0 0 0 1.3100 3.5200 0.0000 C 0 0 0 0 0 0 0.3100 3.5200 0.0000 C 0 0 0 0 0 0 0.1400 2.7300 0.0000 C 0 0 0 0 0 0 -0.5700 2.0100 0.0000 C 0 0 0 0 0 0 1.0200 2.2200 0.0000 C 0 0 0 0 0 0 0.7000 2.9800 0.0000 C 0 0 0 0 0 0 -1.3100 1.0100 0.0000 C 0 0 0 0 0 0 -2.1800 0.5100 0.0000 C 0 0 0 0 0 0 -3.0500 1.0100 0.0000 C 0 0 0 0 0 0 -3.0500 2.0200 0.0000 C 0 0 0 0 0 0 -2.1800 2.5200 0.0000 C 0 0 0 0 0 0 -1.3100 2.0100 0.0000 N 0 0 0 0 0 0 -0.4400 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0100 0.0000 C 0 0 0 0 0 0 0.4300 -2.0200 0.0000 C 0 0 0 0 0 0 -0.4400 -2.5200 0.0000 C 0 0 0 0 0 0 -1.3200 -2.0100 0.0000 C 0 0 0 0 0 0 -1.3100 -1.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 20 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 11 1 0 4 13 1 0 5 6 1 0 6 7 1 0 6 12 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 10 12 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 1 0 20 25 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (7688) R523461 > (7688) C22H30N2O > (7688) 338.493072509766 > (7688) > (7688) 97 > (7688) H > (7688) 2 > (7688) MyriaScreenII > (7688) http://myriascreen.com/ > (7688) N(C(=O)C12CC3CC(CC(C1)C3)C2)(c1ccccn1)C1CCCCC1 > (7688) adamantanyl-N-cyclohexyl-N-(2-pyridyl)carboxamide > (7688) 3 > (7688) 3 > (7688) 1 > (7688) -5.59286594390869 > (7688) 6.26089763641357 > (7688) 1 > (7688) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -1.2500 1.2000 0.0000 C 0 0 0 0 0 0 -1.2500 0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.2000 0.0000 N 0 0 0 0 0 0 1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 1.2500 -1.2000 0.0000 C 0 0 0 0 0 0 2.0800 -1.6800 0.0000 C 0 0 0 0 0 0 2.9100 -1.2000 0.0000 C 0 0 0 0 0 0 2.9100 -0.2400 0.0000 C 0 0 0 0 0 0 2.0800 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2000 0.0000 Br 0 0 0 0 0 0 -2.0800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9100 0.2400 0.0000 C 0 0 0 0 0 0 -2.9100 1.2000 0.0000 C 0 0 0 0 0 0 -2.0800 1.6800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 12 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (7689) R523569 > (7689) C13H9BrN2 > (7689) 273.131927490234 > (7689) > (7689) 97 > (7689) A > (7689) 3 > (7689) MyriaScreenII > (7689) http://myriascreen.com/ > (7689) c12n(c(c(n2)c2ccccc2)Br)cccc1 > (7689) 3-bromo-2-phenyl-4-hydroimidazo[1,2-a]pyridine > (7689) 2 > (7689) 4 > (7689) 0 > (7689) -4.53834390640259 > (7689) 4.85596704483032 > (7689) 0 > (7689) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 22 0 0 0 0 0 0 0 0999 V2000 0.4400 1.5100 0.0000 N 0 0 0 0 0 0 0.4400 0.5000 0.0000 S 0 0 0 0 0 0 -0.4400 0.0000 0.0000 O 0 0 0 0 0 0 1.3100 0.0000 0.0000 C 0 0 0 0 0 0 1.3100 1.0100 0.0000 C 0 0 0 0 0 0 2.1900 1.5100 0.0000 C 0 0 0 0 0 0 3.0600 1.0100 0.0000 C 0 0 0 0 0 0 3.0600 0.0000 0.0000 C 0 0 0 0 0 0 2.5600 -0.8800 0.0000 C 0 0 0 0 0 0 1.7800 -0.6100 0.0000 C 0 0 0 0 0 0 0.8100 -0.8800 0.0000 C 0 0 0 0 0 0 1.7800 0.3900 0.0000 C 0 0 0 0 0 0 2.2900 -0.2600 0.0000 C 0 0 0 0 0 0 1.3100 2.0200 0.0000 C 0 0 0 0 0 0 1.3100 3.0300 0.0000 C 0 0 0 0 0 0 0.4300 3.5300 0.0000 N 0 0 0 0 0 0 -0.4400 3.0300 0.0000 C 0 0 0 0 0 0 -0.4400 2.0200 0.0000 C 0 0 0 0 0 0 0.4300 4.5400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 18 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 11 1 0 4 13 1 0 5 6 1 0 6 7 1 0 6 12 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 10 12 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 19 1 0 17 18 1 0 M END > (7690) R524034 > (7690) C15H26N2OS > (7690) 282.450317382813 > (7690) > (7690) 97 > (7690) B > (7690) 3 > (7690) MyriaScreenII > (7690) http://myriascreen.com/ > (7690) N1(S(=O)C23CC4CC(CC(C2)C4)C3)CCN(CC1)C > (7690) 1-(adamantanylsulfinyl)-4-methylpiperazine > (7690) 3 > (7690) 4 > (7690) 0 > (7690) -4.91823816299438 > (7690) 5.19496631622314 > (7690) 1 > (7690) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 22 0 0 0 0 0 0 0 0999 V2000 -0.6400 0.0600 0.0000 N 0 0 0 0 0 0 0.2300 0.5600 0.0000 S 0 0 0 0 0 0 0.2300 1.5700 0.0000 O 0 0 0 0 0 0 1.1000 0.0600 0.0000 C 0 0 0 0 0 0 1.1000 1.0700 0.0000 C 0 0 0 0 0 0 1.9800 1.5700 0.0000 C 0 0 0 0 0 0 2.8500 1.0700 0.0000 C 0 0 0 0 0 0 2.8500 0.0600 0.0000 C 0 0 0 0 0 0 2.3500 -0.8200 0.0000 C 0 0 0 0 0 0 1.5800 -0.5500 0.0000 C 0 0 0 0 0 0 0.6000 -0.8200 0.0000 C 0 0 0 0 0 0 1.5800 0.4500 0.0000 C 0 0 0 0 0 0 2.0800 -0.2000 0.0000 C 0 0 0 0 0 0 -1.5200 0.5600 0.0000 C 0 0 0 0 0 0 -2.4500 0.1900 0.0000 C 0 0 0 0 0 0 -2.7500 -0.7800 0.0000 C 0 0 0 0 0 0 -2.1700 -1.6100 0.0000 C 0 0 0 0 0 0 -1.1700 -1.6800 0.0000 C 0 0 0 0 0 0 -0.4800 -0.9400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 19 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 11 1 0 4 13 1 0 5 6 1 0 6 7 1 0 6 12 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 10 12 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (7691) R524042 > (7691) C16H27NOS > (7691) 281.462524414063 > (7691) > (7691) 97 > (7691) C > (7691) 3 > (7691) MyriaScreenII > (7691) http://myriascreen.com/ > (7691) N1(S(=O)C23CC4CC(CC(C2)C4)C3)CCCCCC1 > (7691) (adamantanylsulfinyl)azaperhydroepine > (7691) 2 > (7691) 3 > (7691) 0 > (7691) -5.54397296905518 > (7691) 7.28721475601196 > (7691) 1 > (7691) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.8700 1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 N 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.5000 0.0000 Cl 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 1.7300 -1.5000 0.0000 O 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 S 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 O 0 0 0 0 0 0 -1.7300 0.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 2 0 8 10 1 0 11 12 1 0 11 13 2 0 11 14 2 0 M END > (7692) R529524 > (7692) C6H5ClN2O4S > (7692) 236.635482788086 > (7692) > (7692) 97 > (7692) D > (7692) 3 > (7692) MyriaScreenII > (7692) http://myriascreen.com/ > (7692) n1c(nc(c(c1)Cl)C(=O)O)S(C)(=O)=O > (7692) 5-chloro-2-(methylsulfonyl)pyrimidine-4-carboxylic acid > (7692) 6 > (7692) 4 > (7692) 3 > (7692) -2.16994524002075 > (7692) -1.60451722145081 > (7692) 4 > (7692) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 O 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0.0000 1.5000 0.0000 O 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 O 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 20 1 0 2 3 2 0 2 19 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 18 2 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 20 21 1 0 M END > (7693) R529583 > (7693) C17H14O4 > (7693) 282.295745849609 > (7693) > (7693) 97 > (7693) E > (7693) 3 > (7693) MyriaScreenII > (7693) http://myriascreen.com/ > (7693) c1(c(cc2c(c1)c(c(Oc1ccccc1)co2)=O)O)CC > (7693) 6-ethyl-7-hydroxy-3-phenoxychromen-4-one > (7693) 4 > (7693) 4 > (7693) 3 > (7693) -4.16118955612183 > (7693) 3.35649418830872 > (7693) 4 > (7693) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -4.3300 0.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 O 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 5.2000 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 O 0 0 0 0 0 0 -1.7300 1.5000 0.0000 O 0 0 0 0 0 0 -5.2000 -1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 22 1 0 3 4 1 0 4 5 2 0 4 20 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 21 2 0 8 9 1 0 8 19 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 19 20 1 0 M END > (7694) R529702 > (7694) C18H16O4 > (7694) 296.322631835938 > (7694) > (7694) 97 > (7694) F > (7694) 3 > (7694) MyriaScreenII > (7694) http://myriascreen.com/ > (7694) c1c(cc2c(c1)c(c(Oc1ccc(cc1)CCC)co2)=O)O > (7694) 7-hydroxy-3-(4-propylphenoxy)chromen-4-one > (7694) 4 > (7694) 4 > (7694) 3 > (7694) -4.30211496353149 > (7694) 3.66411519050598 > (7694) 4 > (7694) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 O 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 2.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 2.2500 0.0000 C 0 0 0 0 0 0 3.4600 2.2500 0.0000 O 0 0 0 0 0 0 4.3300 1.7500 0.0000 C 0 0 0 0 0 0 4.3300 0.7500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 O 0 0 0 0 0 0 -0.8700 1.7500 0.0000 O 0 0 0 0 0 0 -2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 25 1 0 3 4 1 0 3 24 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 23 2 0 8 9 2 0 8 12 1 0 9 10 1 0 9 11 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 22 1 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (7695) R529796 > (7695) C20H18O5 > (7695) 338.359924316406 > (7695) > (7695) 97 > (7695) G > (7695) 3 > (7695) MyriaScreenII > (7695) http://myriascreen.com/ > (7695) c1c(c(c2c(c1)c(c(c(o2)C)c1cc2c(cc1C)OCCO2)=O)C)O > (7695) 7-hydroxy-2,8-dimethyl-3-(7-methyl(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl))chromen- 4-one > (7695) 5 > (7695) 4 > (7695) 2 > (7695) -4.60432910919189 > (7695) 4.00137376785278 > (7695) 5 > (7695) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 5.2000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 F 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0.8700 -1.5000 0.0000 F 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 -5.2000 -1.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 26 1 0 3 4 1 0 4 5 2 0 4 20 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 25 2 0 8 9 1 0 8 19 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 M END > (7696) R530212 > (7696) C19H15F3O4 > (7696) 364.320922851563 > (7696) > (7696) 97 > (7696) H > (7696) 3 > (7696) MyriaScreenII > (7696) http://myriascreen.com/ > (7696) c1c(cc2c(c1)c(c(Oc1ccc(cc1)CCC)c(o2)C(F)(F)F)=O)O > (7696) 7-hydroxy-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-4-one > (7696) 4 > (7696) 4 > (7696) 3 > (7696) -4.42690420150757 > (7696) 3.73737406730652 > (7696) 4 > (7696) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 5.2000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 F 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0.8700 -1.5000 0.0000 F 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 -3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 -5.2000 -1.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 27 1 0 3 4 1 0 3 26 1 0 4 5 2 0 4 20 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 25 2 0 8 9 1 0 8 19 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 M END > (7697) R530220 > (7697) C20H17F3O4 > (7697) 378.347778320313 > (7697) > (7697) 97 > (7697) A > (7697) 4 > (7697) MyriaScreenII > (7697) http://myriascreen.com/ > (7697) c1c(c(c2c(c1)c(c(Oc1ccc(cc1)CCC)c(o2)C(F)(F)F)=O)C)O > (7697) 7-hydroxy-8-methyl-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-4-one > (7697) 4 > (7697) 4 > (7697) 3 > (7697) -4.7289400100708 > (7697) 4.3609619140625 > (7697) 4 > (7697) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 O 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 4.7600 -0.5000 0.0000 C 0 0 0 0 0 0 5.6300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 O 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -1.0000 0.0000 O 0 0 0 0 0 0 -5.6300 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 23 1 0 3 4 1 0 3 22 1 0 4 5 2 0 4 20 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 21 2 0 8 9 1 0 8 19 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 19 20 1 0 23 24 1 0 M END > (7698) R530522 > (7698) C20H20O4 > (7698) 324.376403808594 > (7698) > (7698) 97 > (7698) B > (7698) 4 > (7698) MyriaScreenII > (7698) http://myriascreen.com/ > (7698) c1c(c(c2c(c1)c(c(Oc1ccc(cc1)CCC)co2)=O)C)OC > (7698) 7-methoxy-8-methyl-3-(4-propylphenoxy)chromen-4-one > (7698) 4 > (7698) 4 > (7698) 3 > (7698) -4.91896486282349 > (7698) 4.71488285064697 > (7698) 4 > (7698) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 O 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 O 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 F 0 0 0 0 0 0 1.7300 0.7500 0.0000 F 0 0 0 0 0 0 0.8700 -0.7500 0.0000 F 0 0 0 0 0 0 0.0000 2.7500 0.0000 O 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 N 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 O 0 0 0 0 0 0 -3.4600 1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 28 1 0 2 3 2 0 2 27 1 0 3 4 1 0 3 23 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 22 2 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 23 24 1 0 24 25 1 0 24 26 1 0 28 29 1 0 M END > (7699) R530603 > (7699) C21H20F3NO4 > (7699) 407.389343261719 > (7699) > (7699) 97 > (7699) C > (7699) 4 > (7699) MyriaScreenII > (7699) http://myriascreen.com/ > (7699) c1(c(c(c2c(c1)c(c(Oc1ccccc1)c(o2)C(F)(F)F)=O)CN(C)C)O)CC > (7699) 8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-3-phenoxy-2-(trifluoromethyl)chrom en-4-one > (7699) 5 > (7699) 4 > (7699) 4 > (7699) -4.70038938522339 > (7699) 3.58227825164795 > (7699) 4 > (7699) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 N 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 2.1600 -3.2500 0.0000 N 0 0 0 0 0 0 3.0300 -2.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 N 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 3.2500 0.0000 O 0 0 0 0 0 0 -1.3000 2.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 17 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (7700) R537179 > (7700) C18H17N3O > (7700) 291.352600097656 > (7700) > (7700) 97 > (7700) D > (7700) 4 > (7700) MyriaScreenII > (7700) http://myriascreen.com/ > (7700) c1ccc2c(c1)c(cc(n2)c1cnccc1)N1CCOCC1 > (7700) 4-(2-(3-pyridyl)-4-quinolyl)morpholine > (7700) 4 > (7700) 4 > (7700) 1 > (7700) -4.29334354400635 > (7700) 2.63113570213318 > (7700) 1 > (7700) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -2.9400 -0.4900 0.0000 C 0 0 0 0 0 0 -2.9400 -1.4600 0.0000 C 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 C 0 0 0 0 0 0 -1.2600 -1.4600 0.0000 C 0 0 0 0 0 0 -1.2600 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1000 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 -1.4600 0.0000 C 0 0 0 0 0 0 -0.4200 -1.9400 0.0000 N 0 0 0 0 0 0 1.2600 -1.9400 0.0000 C 0 0 0 0 0 0 1.2600 -2.9100 0.0000 C 0 0 0 0 0 0 2.9400 -2.9100 0.0000 C 0 0 0 0 0 0 2.9400 -1.9400 0.0000 C 0 0 0 0 0 0 2.1000 -1.4600 0.0000 S 0 0 0 0 0 0 -0.4200 0.9700 0.0000 N 0 0 0 0 0 0 0.4200 1.4600 0.0000 C 0 0 0 0 0 0 0.4200 2.4300 0.0000 C 0 0 0 0 0 0 -0.4200 2.9100 0.0000 O 0 0 0 0 0 0 -1.2600 2.4300 0.0000 C 0 0 0 0 0 0 -1.2600 1.4600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 16 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (7701) R537241 > (7701) C17H16N2OS > (7701) 296.392913818359 > (7701) > (7701) 97 > (7701) E > (7701) 4 > (7701) MyriaScreenII > (7701) http://myriascreen.com/ > (7701) c1ccc2c(c1)c(cc(n2)c1cccs1)N1CCOCC1 > (7701) 2-(4-morpholin-4-yl-2-quinolyl)thiophene > (7701) 3 > (7701) 4 > (7701) 1 > (7701) -4.68775272369385 > (7701) 4.04353284835815 > (7701) 1 > (7701) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.0000 -3.2500 0.0000 N 0 0 0 0 0 0 0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 O 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 2.7500 0.0000 O 0 0 0 0 0 0 -0.8700 3.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 O 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 N 0 0 0 0 0 0 1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 2 0 4 21 1 0 5 6 1 0 5 19 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 17 1 0 10 11 1 0 10 15 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 16 1 0 17 18 1 0 19 20 3 0 23 24 3 0 M END > (7702) R537438 > (7702) C18H19N3O3 > (7702) 325.367279052734 > (7702) > (7702) 97 > (7702) F > (7702) 4 > (7702) MyriaScreenII > (7702) http://myriascreen.com/ > (7702) C1(=C(NC(=C(C1c1cc(c(c(c1)OC)OC)OC)C#N)C)C)C#N > (7702) 2,6-dimethyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyridine-3,5-dicarbonitrile > (7702) 6 > (7702) 4 > (7702) 2 > (7702) -4.08889198303223 > (7702) 2.39092659950256 > (7702) 3 > (7702) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -3.2500 0.0000 N 0 0 0 0 0 0 0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -0.2500 0.0000 O 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 2.7500 0.0000 O 0 0 0 0 0 0 0.4300 3.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 O 0 0 0 0 0 0 3.0300 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 O 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 N 0 0 0 0 0 0 1.3000 -3.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -3.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 24 1 0 3 4 1 0 4 5 2 0 4 23 1 0 5 6 1 0 5 21 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 17 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 1 0 15 16 1 0 17 18 1 0 17 20 2 0 18 19 1 0 21 22 3 0 25 26 3 0 M END > (7703) R537551 > (7703) C19H19N3O4 > (7703) 353.377685546875 > (7703) > (7703) 97 > (7703) G > (7703) 4 > (7703) MyriaScreenII > (7703) http://myriascreen.com/ > (7703) C1(=C(NC(=C(C1c1c(cc(cc1OC)OC)C(OC)=O)C#N)C)C)C#N > (7703) methyl 2-(3,5-dicyano-2,6-dimethyl(4-1,4-dihydropyridyl))-3,5-dimethoxybenzoat e > (7703) 7 > (7703) 4 > (7703) 5 > (7703) -4.26119136810303 > (7703) 2.54430103302002 > (7703) 4 > (7703) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -3.0000 0.0000 N 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 N 0 0 0 0 0 0 1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 3 0 18 19 3 0 M END > (7704) R537594 > (7704) C16H15N3 > (7704) 249.315322875977 > (7704) > (7704) 97 > (7704) H > (7704) 4 > (7704) MyriaScreenII > (7704) http://myriascreen.com/ > (7704) C1(=C(NC(=C(C1c1ccc(cc1)C)C#N)C)C)C#N > (7704) 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarbonitrile > (7704) 3 > (7704) 4 > (7704) 0 > (7704) -4.06830883026123 > (7704) 3.13071918487549 > (7704) 0 > (7704) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -3.0000 0.0000 N 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 O 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0.8700 3.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 O 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 O 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 N 0 0 0 0 0 0 1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 O 0 0 0 0 0 0 -3.4600 -3.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -3.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 1 0 4 5 2 0 4 23 1 0 5 6 1 0 5 21 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 17 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 1 0 15 16 1 0 17 18 1 0 17 20 2 0 18 19 1 0 21 22 3 0 24 25 1 0 25 26 1 0 25 29 1 0 25 30 1 0 26 27 1 0 27 28 2 0 M END > (7705) R537691 > (7705) C23H26N2O5 > (7705) 410.469909667969 > (7705) > (7705) 97 > (7705) A > (7705) 5 > (7705) MyriaScreenII > (7705) http://myriascreen.com/ > (7705) C12=C(NC(=C(C1c1c(cc(cc1OC)OC)C(OC)=O)C#N)C)CC(CC2=O)(C)C > (7705) methyl 2-(3-cyano-2,7,7-trimethyl-5-oxo(4-1,4,6,7,8-pentahydroquinolyl))-3,5-d imethoxybenzoate > (7705) 7 > (7705) 4 > (7705) 5 > (7705) -4.99621295928955 > (7705) 3.96362590789795 > (7705) 5 > (7705) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 P 0 0 0 0 0 0 -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 P 0 0 0 0 0 0 1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 O 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 -2.6000 1.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 1 19 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 4 17 2 0 5 6 1 0 7 8 1 0 8 9 1 0 8 13 1 0 8 16 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 11 15 1 0 12 13 1 0 M END > (7706) R537845 > (7706) C11H22O6P2 > (7706) 312.239593505859 > (7706) > (7706) 97 > (7706) B > (7706) 5 > (7706) MyriaScreenII > (7706) http://myriascreen.com/ > (7706) C1(COP(OC1)(CP1(OCC(CO1)(C)C)=O)=O)(C)C > (7706) 2-[(5,5-dimethyl-2-oxo(1,3,2-dioxaphosphan-2-yl))methyl]-5,5-dimethyl-1,3,2-di oxaphosphan-2-one > (7706) 6 > (7706) 4 > (7706) 2 > (7706) -3.3160719871521 > (7706) 0.354061126708984 > (7706) 6 > (7706) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -3.9000 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 N 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 S 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (7707) R538078 > (7707) C14H13NS > (7707) 227.329956054688 > (7707) > (7707) 97 > (7707) C > (7707) 5 > (7707) MyriaScreenII > (7707) http://myriascreen.com/ > (7707) c1cnc(cc1)SC\C=C\c1ccccc1 > (7707) 2-((2E)-3-phenylprop-2-enylthio)pyridine > (7707) 1 > (7707) 4 > (7707) 3 > (7707) -4.36720085144043 > (7707) 4.15482473373413 > (7707) 0 > (7707) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.2500 0.0000 S 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 2.7500 0.0000 C 0 0 0 0 0 0 0.0000 3.2500 0.0000 N 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 N 0 0 0 0 0 0 0.8700 -1.2500 0.0000 S 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -2.7500 0.0000 C 0 0 0 0 0 0 2.6000 -3.2500 0.0000 C 0 0 0 0 0 0 3.4600 -2.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 N 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 19 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 12 1 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 2 0 6 8 1 0 8 9 3 0 10 11 3 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (7708) R538213 > (7708) C18H10N4S2 > (7708) 346.436370849609 > (7708) > (7708) 97 > (7708) D > (7708) 5 > (7708) MyriaScreenII > (7708) http://myriascreen.com/ > (7708) S(c1c(cc(c(c1)C#N)C#N)Sc1ccccn1)c1ccccn1 > (7708) 4,5-di(2-pyridylthio)benzene-1,2-dicarbonitrile > (7708) 4 > (7708) 4 > (7708) 4 > (7708) -4.2769718170166 > (7708) 2.23856329917908 > (7708) 0 > (7708) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 2.6000 -0.5000 0.0000 O 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 1.5000 0.0000 O 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 N 0 0 0 0 0 0 -2.6000 2.5000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 17 3 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 13 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 10 1 0 11 12 1 0 13 14 1 0 15 16 3 0 M END > (7709) R538981 > (7709) C12H10N2O3 > (7709) 230.223083496094 > (7709) > (7709) 97 > (7709) E > (7709) 5 > (7709) MyriaScreenII > (7709) http://myriascreen.com/ > (7709) C(\C(=C\c1cc(c(c(c1)O)OC)OC)C#N)#N > (7709) [(3-hydroxy-4,5-dimethoxyphenyl)methylene]methane-1,1-dicarbonitrile > (7709) 5 > (7709) 4 > (7709) 4 > (7709) -3.13272166252136 > (7709) 0.872974097728729 > (7709) 3 > (7709) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 1 0 0 0 0 0999 V2000 -3.4100 1.1400 0.0000 C 0 0 1 0 0 0 -2.8400 1.4600 0.0000 H 0 0 0 0 0 0 -4.2200 0.5500 0.0000 C 0 0 0 0 0 0 -3.9100 -0.4000 0.0000 C 0 0 0 0 0 0 -2.9100 -0.4000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5500 0.0000 C 0 0 1 0 0 0 -2.1200 0.1100 0.0000 H 0 0 0 0 0 0 -1.7300 1.0500 0.0000 N 0 0 0 0 0 0 -0.8700 0.5500 0.0000 C 0 0 0 0 0 0 0.0000 1.0500 0.0000 C 0 0 0 0 0 0 0.8700 0.5500 0.0000 C 0 0 0 0 0 0 1.7300 1.0500 0.0000 N 0 0 0 0 0 0 2.6000 0.5500 0.0000 C 0 0 2 0 0 0 3.1800 0.2500 0.0000 H 0 0 0 0 0 0 3.4100 1.1400 0.0000 C 0 0 1 0 0 0 3.9700 1.4600 0.0000 H 0 0 0 0 0 0 4.2200 0.5500 0.0000 C 0 0 0 0 0 0 3.9100 -0.4000 0.0000 C 0 0 0 0 0 0 2.9100 -0.4000 0.0000 C 0 0 0 0 0 0 2.4100 -1.2700 0.0000 C 0 0 0 0 0 0 2.9100 -2.1400 0.0000 C 0 0 0 0 0 0 3.9100 -2.1400 0.0000 C 0 0 0 0 0 0 4.4100 -1.2700 0.0000 C 0 0 0 0 0 0 3.4100 2.1400 0.0000 O 0 0 0 0 0 0 0.8700 -0.4500 0.0000 O 0 0 0 0 0 0 0.5000 1.9100 0.0000 C 0 0 0 0 0 0 -0.5000 1.9100 0.0000 C 0 0 0 0 0 0 -0.8700 -0.4500 0.0000 O 0 0 0 0 0 0 -2.4100 -1.2700 0.0000 C 0 0 0 0 0 0 -2.9100 -2.1400 0.0000 C 0 0 0 0 0 0 -3.9100 -2.1400 0.0000 C 0 0 0 0 0 0 -4.4100 -1.2700 0.0000 C 0 0 0 0 0 0 -3.4100 2.1400 0.0000 O 0 0 0 0 0 0 1 2 1 6 1 3 1 0 1 6 1 0 1 33 1 0 3 4 1 0 4 5 2 0 4 32 1 0 6 5 1 0 5 29 1 0 6 7 1 6 6 8 1 0 8 9 1 0 9 10 1 0 9 28 2 0 10 11 1 0 10 26 1 0 10 27 1 0 11 12 1 0 11 25 2 0 13 12 1 0 13 14 1 1 13 15 1 0 13 19 1 0 15 16 1 1 15 17 1 0 15 24 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 29 30 2 0 30 31 1 0 31 32 2 0 M END > (7710) R539090 > (7710) C23H26N2O4 > (7710) 394.470520019531 > (7710) > (7710) 97 > (7710) F > (7710) 5 > (7710) MyriaScreenII > (7710) http://myriascreen.com/ > (7710) C1[C@H]([C@H](c2c1cccc2)NC(C(C(N[C@@H]1[C@@H](Cc2c1cccc2)O)=O)(C)C)=O)O > (7710) N-((1S,2R)-2-hydroxyindanyl)-N'-((1S,2R)-2-hydroxyindanyl)-2,2-dimethylpropane -1,3-diamide > (7710) 6 > (7710) 4 > (7710) 2 > (7710) -4.95961952209473 > (7710) 4.74516820907593 > (7710) 4 > (7710) 4 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.9200 0.4800 0.0000 N 0 0 0 0 0 0 -2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 N 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 1.9300 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 1.2500 -0.9600 0.0000 S 0 0 0 0 0 0 2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 2.9200 -0.9600 0.0000 C 0 0 0 0 0 0 3.7500 -0.4800 0.0000 C 0 0 0 0 0 0 2.9200 -1.9300 0.0000 O 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 -1.9300 0.0000 C 0 0 0 0 0 0 -3.7500 -0.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 17 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 M END > (7711) R539457 > (7711) C10H14N4O3S > (7711) 270.312316894531 > (7711) > (7711) 97 > (7711) G > (7711) 5 > (7711) MyriaScreenII > (7711) http://myriascreen.com/ > (7711) [nH]1c(n(c2c(c1=O)n(c(n2)SCC(C)O)C)C)=O > (7711) 8-(2-hydroxypropylthio)-3,7-dimethyl-1,3,7-trihydropurine-2,6-dione > (7711) 7 > (7711) 4 > (7711) 4 > (7711) -2.96622562408447 > (7711) -0.209392234683037 > (7711) 3 > (7711) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -1.2700 3.1700 0.0000 C 0 0 0 0 0 0 -1.2700 2.1900 0.0000 C 0 0 0 0 0 0 -0.4200 1.7100 0.0000 N 0 0 0 0 0 0 0.4200 2.1900 0.0000 C 0 0 0 0 0 0 0.4200 3.1700 0.0000 C 0 0 0 0 0 0 -0.4200 3.6500 0.0000 C 0 0 0 0 0 0 1.2700 0.7300 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.7300 0.0000 C 0 0 0 0 0 0 -1.2700 0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 0.7300 0.0000 O 0 0 0 0 0 0 -1.2700 -0.7300 0.0000 C 0 0 0 0 0 0 -2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 -2.1100 -2.1900 0.0000 C 0 0 0 0 0 0 -1.2700 -2.6800 0.0000 C 0 0 0 0 0 0 -0.4200 -2.1900 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 -1.2700 -3.6500 0.0000 C 0 0 0 0 0 0 2.1100 1.2200 0.0000 C 0 0 0 0 0 0 2.9500 0.7300 0.0000 C 0 0 0 0 0 0 2.1100 2.1900 0.0000 O 0 0 0 0 0 0 -2.1100 1.7100 0.0000 C 0 0 0 0 0 0 -2.9500 2.1900 0.0000 C 0 0 0 0 0 0 -2.9500 3.1700 0.0000 C 0 0 0 0 0 0 -2.1100 3.6500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 9 1 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 7 19 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 1 0 19 21 2 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (7712) R540889 > (7712) C22H17NO2 > (7712) 327.382507324219 > (7712) > (7712) 97 > (7712) H > (7712) 5 > (7712) MyriaScreenII > (7712) http://myriascreen.com/ > (7712) c12c(n3c(cc1)c(cc3C(=O)c1ccc(cc1)C)C(C)=O)cccc2 > (7712) 3-acetyl-1-[(4-methylphenyl)carbonyl]-10-hydropyrrolo[1,2-a]quinoline > (7712) 3 > (7712) 4 > (7712) 2 > (7712) -5.3526291847229 > (7712) 5.55048513412476 > (7712) 2 > (7712) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 N 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 O 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 1.0000 0.0000 Cl 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > (7713) R541001 > (7713) C16H12Cl2N2O > (7713) 319.189575195313 > (7713) > (7713) 97 > (7713) A > (7713) 6 > (7713) MyriaScreenII > (7713) http://myriascreen.com/ > (7713) c12c(ncn(c1=O)Cc1ccccc1C)c(cc(c2)Cl)Cl > (7713) 6,8-dichloro-3-[(2-methylphenyl)methyl]-3-hydroquinazolin-4-one > (7713) 3 > (7713) 4 > (7713) 2 > (7713) -4.75933265686035 > (7713) 4.52622127532959 > (7713) 1 > (7713) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 N 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 4.7600 -0.5000 0.0000 N 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -4.7600 1.0000 0.0000 Cl 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 3 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 19 21 1 0 M END > (7714) R541397 > (7714) C16H9Cl2N3O > (7714) 330.172485351563 > (7714) > (7714) 97 > (7714) B > (7714) 6 > (7714) MyriaScreenII > (7714) http://myriascreen.com/ > (7714) c12c(ncn(c1=O)Cc1ccc(cc1)C#N)c(cc(c2)Cl)Cl > (7714) 4-[(6,8-dichloro-4-oxo-3-hydroquinazolin-3-yl)methyl]benzenecarbonitrile > (7714) 4 > (7714) 4 > (7714) 1 > (7714) -4.37986755371094 > (7714) 3.21868896484375 > (7714) 1 > (7714) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 1.2600 -1.7000 0.0000 O 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 1.7000 0.0000 S 0 0 0 0 0 0 2.1000 2.6700 0.0000 C 0 0 0 0 0 0 1.2600 3.1600 0.0000 C 0 0 0 0 0 0 0.4200 1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7000 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 N 0 0 0 0 0 0 -2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 -3.7900 -1.7000 0.0000 C 0 0 0 0 0 0 -2.1000 -2.6700 0.0000 C 0 0 0 0 0 0 -1.2600 -3.1600 0.0000 C 0 0 0 0 0 0 2.9400 -1.7000 0.0000 N 0 0 0 0 0 0 2.9400 0.2400 0.0000 C 0 0 0 0 0 0 3.7900 -0.2400 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 19 1 0 17 18 1 0 19 20 1 0 22 23 3 0 M END > (7715) R541613 > (7715) C18H19N3OS > (7715) 325.434478759766 > (7715) > (7715) 97 > (7715) C > (7715) 6 > (7715) MyriaScreenII > (7715) http://myriascreen.com/ > (7715) C1(=C(Oc2c(C1c1sccc1)ccc(c2)N(CC)CC)N)C#N > (7715) 2-amino-7-(diethylamino)-4-(2-thienyl)-4H-chromene-3-carbonitrile > (7715) 4 > (7715) 4 > (7715) 3 > (7715) -4.71514415740967 > (7715) 4.24484586715698 > (7715) 1 > (7715) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -3.0000 0.0000 O 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 3.0000 0.0000 C 0 0 0 0 0 0 1.3000 3.5000 0.0000 C 0 0 0 0 0 0 -0.4300 3.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 2.1700 -3.0000 0.0000 C 0 0 0 0 0 0 3.9000 -3.0000 0.0000 C 0 0 0 0 0 0 3.0300 -3.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -3.0000 0.0000 N 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 O 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 13 15 1 0 16 17 1 0 16 22 2 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 24 25 1 0 24 28 2 0 25 26 1 0 26 27 1 0 M END > (7716) R541672 > (7716) C23H29NO4 > (7716) 383.487609863281 > (7716) > (7716) 97 > (7716) D > (7716) 6 > (7716) MyriaScreenII > (7716) http://myriascreen.com/ > (7716) C1(=C(OC2=C(C1c1ccc(cc1)C(C)C)C(CC(C2)(C)C)=O)N)C(OCC)=O > (7716) ethyl 2-amino-7,7-dimethyl-4-[4-(methylethyl)phenyl]-5-oxo-4H-6,7,8-trihydroch romene-3-carboxylate > (7716) 5 > (7716) 4 > (7716) 3 > (7716) -5.36751556396484 > (7716) 5.43678188323975 > (7716) 4 > (7716) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 30 0 0 0 0 0 0 0 0999 V2000 -0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7100 0.0000 C 0 0 0 0 0 0 0.4200 -2.2000 0.0000 O 0 0 0 0 0 0 1.2700 -1.7100 0.0000 C 0 0 0 0 0 0 1.2700 -0.7300 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.7300 0.0000 C 0 0 0 0 0 0 1.2700 1.2200 0.0000 C 0 0 0 0 0 0 1.2700 2.2000 0.0000 C 0 0 0 0 0 0 0.4200 2.6800 0.0000 C 0 0 0 0 0 0 -0.4200 2.2000 0.0000 C 0 0 0 0 0 0 -0.4200 1.2200 0.0000 C 0 0 0 0 0 0 0.4200 3.6600 0.0000 O 0 0 0 0 0 0 2.1100 3.6600 0.0000 C 0 0 0 0 0 0 2.1100 2.6800 0.0000 O 0 0 0 0 0 0 2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 2.9600 -0.7300 0.0000 N 0 0 0 0 0 0 2.1100 -2.2000 0.0000 N 0 0 0 0 0 0 -1.2700 -2.2000 0.0000 C 0 0 0 0 0 0 -2.1100 -1.7100 0.0000 C 0 0 0 0 0 0 -2.1100 -0.7300 0.0000 C 0 0 0 0 0 0 -1.2700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9600 -2.2000 0.0000 C 0 0 0 0 0 0 -2.9600 -3.1700 0.0000 C 0 0 0 0 0 0 -2.1100 -3.6600 0.0000 C 0 0 0 0 0 0 -1.2700 -3.1700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 14 15 1 0 16 17 3 0 19 20 2 0 19 26 1 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (7717) R541729 > (7717) C21H14N2O3 > (7717) 342.353851318359 > (7717) > (7717) 97 > (7717) E > (7717) 6 > (7717) MyriaScreenII > (7717) http://myriascreen.com/ > (7717) c12c(OC(=C(C1c1cc3c(cc1)OCO3)C#N)N)c1c(cc2)cccc1 > (7717) 4-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-amino-4H-benzo[h]chromene-3-carbonitril e > (7717) 5 > (7717) 4 > (7717) 1 > (7717) -4.64087200164795 > (7717) 3.8541464805603 > (7717) 3 > (7717) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 N 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 O 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.5000 0.0000 Cl 0 0 0 0 0 0 0.8700 -2.5000 0.0000 N 0 0 0 0 0 0 1.7300 -2.0000 0.0000 N 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 23 1 0 3 4 2 0 4 5 1 0 4 16 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 16 17 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (7718) R541796 > (7718) C15H19ClN6O > (7718) 334.808410644531 > (7718) > (7718) 97 > (7718) F > (7718) 6 > (7718) MyriaScreenII > (7718) http://myriascreen.com/ > (7718) n1c(nc(nc1c1cc(ccc1OC)Cl)NN1CCCCC1)N > (7718) [4-amino-6-(5-chloro-2-methoxyphenyl)(1,3,5-triazin-2-yl)]piperidylamine > (7718) 7 > (7718) 4 > (7718) 2 > (7718) -4.32230091094971 > (7718) 3.39589691162109 > (7718) 1 > (7718) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 N 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 S 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 4.3300 1.5000 0.0000 Br 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 3 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (7719) R541842 > (7719) C15H11BrN2OS > (7719) 347.235229492188 > (7719) > (7719) 97 > (7719) G > (7719) 6 > (7719) MyriaScreenII > (7719) http://myriascreen.com/ > (7719) c1c(nc(c(c1)C#N)SCC(=O)c1ccc(cc1)Br)C > (7719) 2-[2-(4-bromophenyl)-2-oxoethylthio]-6-methylpyridine-3-carbonitrile > (7719) 3 > (7719) 4 > (7719) 3 > (7719) -4.32307624816895 > (7719) 3.2181077003479 > (7719) 1 > (7719) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.5300 -0.9700 0.0000 C 0 0 0 0 0 0 -2.5300 -1.9500 0.0000 C 0 0 0 0 0 0 -3.3700 -2.4300 0.0000 C 0 0 0 0 0 0 -4.2100 -1.9500 0.0000 C 0 0 0 0 0 0 -4.2100 -0.9700 0.0000 C 0 0 0 0 0 0 -3.3700 -0.4900 0.0000 C 0 0 0 0 0 0 -3.3700 0.4900 0.0000 Cl 0 0 0 0 0 0 -5.0500 -2.4300 0.0000 Cl 0 0 0 0 0 0 -1.6800 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 -1.9500 0.0000 C 0 0 0 0 0 0 0.0000 -2.4300 0.0000 N 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 S 0 0 0 0 0 0 1.6800 -0.4900 0.0000 C 0 0 0 0 0 0 1.6800 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 N 0 0 0 0 0 0 2.5300 0.9700 0.0000 C 0 0 0 0 0 0 3.3700 0.4900 0.0000 C 0 0 0 0 0 0 4.2100 0.9700 0.0000 C 0 0 0 0 0 0 4.2100 1.9500 0.0000 C 0 0 0 0 0 0 3.3700 2.4300 0.0000 C 0 0 0 0 0 0 2.5300 1.9500 0.0000 C 0 0 0 0 0 0 5.0500 2.4300 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 3 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (7720) R541877 > (7720) C18H9Cl3N2S > (7720) 391.70703125 > (7720) > (7720) 97 > (7720) H > (7720) 6 > (7720) MyriaScreenII > (7720) http://myriascreen.com/ > (7720) c1(ccc(cc1Cl)Cl)/C=C(/C#N)c1scc(n1)c1ccc(cc1)Cl > (7720) (2E)-3-(2,4-dichlorophenyl)-2-[4-(4-chlorophenyl)(1,3-thiazol-2-yl)]prop-2-ene nitrile > (7720) 2 > (7720) 3 > (7720) 2 > (7720) -5.52955293655396 > (7720) 6.29903745651245 > (7720) 0 > (7720) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.0100 -1.0000 0.0000 C 0 0 0 0 0 0 0.8800 -0.5000 0.0000 C 0 0 0 0 0 0 1.7400 -1.0000 0.0000 N 0 0 0 0 0 0 1.7400 -2.0000 0.0000 C 0 0 0 0 0 0 0.8800 -2.5000 0.0000 N 0 0 0 0 0 0 0.0100 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 2.6100 -2.5000 0.0000 S 0 0 0 0 0 0 0.8800 0.5000 0.0000 C 0 0 0 0 0 0 1.7400 1.0000 0.0000 C 0 0 0 0 0 0 1.7400 2.0000 0.0000 C 0 0 0 0 0 0 2.6100 2.5000 0.0000 Br 0 0 0 0 0 0 0.8800 2.5000 0.0000 C 0 0 0 0 0 0 0.0100 2.0000 0.0000 C 0 0 0 0 0 0 0.0100 0.9900 0.0000 C 0 0 0 0 0 0 -0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.9600 0.0000 O 0 0 0 0 0 0 -0.8900 0.5100 0.0000 O 0 0 0 0 0 0 -1.7600 0.9800 0.0000 C 0 0 0 0 0 0 -2.6100 0.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 16 1 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 1 0 9 10 2 0 9 15 1 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 M END > (7721) ST070695 > (7721) C14H15BrN2O2S > (7721) 355.25537109375 > (7721) > (7721) 97 > (7721) A > (7721) 7 > (7721) MyriaScreenII > (7721) http://myriascreen.com/ > (7721) C=1(C(NC(NC1C)=S)c1cc(Br)ccc1)C(=O)OCC > (7721) ethyl 6-(3-bromophenyl)-4-methyl-2-thioxo-1,3,6-trihydropyrimidine-5-carboxyla te > (7721) 4 > (7721) 4 > (7721) 4 > (7721) -4.38364028930664 > (7721) 3.92288374900818 > (7721) 2 > (7721) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.2700 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2600 0.0000 N 0 0 0 0 0 0 0.4300 1.2700 0.0000 C 0 0 0 0 0 0 1.3000 1.7600 0.0000 C 0 0 0 0 0 0 2.1500 1.2700 0.0000 C 0 0 0 0 0 0 2.1500 0.2800 0.0000 O 0 0 0 0 0 0 2.9700 -0.2400 0.0000 C 0 0 0 0 0 0 3.0400 1.7800 0.0000 C 0 0 0 0 0 0 3.0400 2.7700 0.0000 C 0 0 0 0 0 0 2.1300 3.2600 0.0000 C 0 0 0 0 0 0 1.3000 2.7600 0.0000 C 0 0 0 0 0 0 -0.4300 1.7600 0.0000 O 0 0 0 0 0 0 -1.2900 0.2300 0.0000 C 0 0 0 0 0 0 -2.1400 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0400 0.2600 0.0000 C 0 0 0 0 0 0 -3.0400 1.2400 0.0000 C 0 0 0 0 0 0 -2.1800 1.7600 0.0000 C 0 0 0 0 0 0 -1.2900 1.2700 0.0000 C 0 0 0 0 0 0 0.4200 -1.7900 0.0000 C 0 0 0 0 0 0 0.4200 -2.7700 0.0000 C 0 0 0 0 0 0 -0.4300 -3.2600 0.0000 C 0 0 0 0 0 0 -1.3000 -2.7700 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7900 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2900 0.0000 O 0 0 0 0 0 0 1.2700 -3.2600 0.0000 C 0 0 0 0 0 0 2.1700 -2.7700 0.0000 C 0 0 0 0 0 0 2.1700 -1.7900 0.0000 C 0 0 0 0 0 0 1.2700 -1.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 2 0 1 24 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 1 0 5 12 2 0 6 7 1 0 6 9 2 0 7 8 1 0 9 10 1 0 10 11 2 0 11 12 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 1 0 20 29 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (7722) ST070713 > (7722) C25H21NO3 > (7722) 383.446685791016 > (7722) > (7722) 97 > (7722) B > (7722) 7 > (7722) MyriaScreenII > (7722) http://myriascreen.com/ > (7722) c1(C(NC(c2c(OC)cccc2)=O)c2ccccc2)c2c(cccc2)ccc1O > (7722) N-[(2-hydroxynaphthyl)phenylmethyl](2-methoxyphenyl)carboxamide > (7722) 4 > (7722) 3 > (7722) 5 > (7722) -5.69581842422485 > (7722) 6.57452630996704 > (7722) 3 > (7722) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.0100 1.7300 0.0000 C 0 0 0 0 0 0 -0.0100 2.7500 0.0000 C 0 0 0 0 0 0 0.8600 3.2400 0.0000 N 0 0 0 0 0 0 1.7200 2.7500 0.0000 C 0 0 0 0 0 0 1.7200 1.7300 0.0000 N 0 0 0 0 0 0 0.8600 1.2400 0.0000 C 0 0 0 0 0 0 0.8600 0.2400 0.0000 C 0 0 0 0 0 0 1.7200 -0.2500 0.0000 C 0 0 0 0 0 0 1.7200 -1.2600 0.0000 C 0 0 0 0 0 0 0.8600 -1.7600 0.0000 C 0 0 0 0 0 0 -0.0100 -1.2600 0.0000 C 0 0 0 0 0 0 -0.0100 -0.2500 0.0000 C 0 0 0 0 0 0 0.8400 -2.7100 0.0000 O 0 0 0 0 0 0 1.7400 -3.2400 0.0000 C 0 0 0 0 0 0 2.5900 3.2400 0.0000 O 0 0 0 0 0 0 -0.8700 3.2400 0.0000 C 0 0 0 0 0 0 -0.8700 1.2400 0.0000 C 0 0 0 0 0 0 -0.8700 0.2400 0.0000 O 0 0 0 0 0 0 -1.7300 1.7300 0.0000 O 0 0 0 0 0 0 -2.5900 1.2200 0.0000 C 0 0 0 0 0 0 -2.5900 0.2100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 M END > (7723) ST070725 > (7723) C15H18N2O4 > (7723) 290.319000244141 > (7723) > (7723) 97 > (7723) C > (7723) 7 > (7723) MyriaScreenII > (7723) http://myriascreen.com/ > (7723) C1(=C(NC(NC1c1ccc(cc1)OC)=O)C)C(=O)OCC > (7723) ethyl 6-(4-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylat e > (7723) 6 > (7723) 4 > (7723) 3 > (7723) -4.04113292694092 > (7723) 3.06250977516174 > (7723) 4 > (7723) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.4700 0.6300 0.0000 C 0 0 0 0 0 0 0.5000 0.3600 0.0000 N 0 0 0 0 0 0 1.2100 1.0700 0.0000 C 0 0 0 0 0 0 0.9300 2.0400 0.0000 C 0 0 0 0 0 0 1.6500 2.7300 0.0000 C 0 0 0 0 0 0 2.6200 2.4700 0.0000 C 0 0 0 0 0 0 2.8700 1.5300 0.0000 C 0 0 0 0 0 0 2.1700 0.8200 0.0000 C 0 0 0 0 0 0 3.3300 3.1900 0.0000 O 0 0 0 0 0 0 4.2900 2.9300 0.0000 C 0 0 0 0 0 0 4.9800 3.6500 0.0000 C 0 0 0 0 0 0 -0.7200 1.5800 0.0000 O 0 0 0 0 0 0 -1.1800 -0.1000 0.0000 C 0 0 0 0 0 0 -2.1500 0.1500 0.0000 O 0 0 0 0 0 0 -2.8700 -0.5600 0.0000 C 0 0 0 0 0 0 -3.8300 -0.3100 0.0000 C 0 0 0 0 0 0 -4.5500 -1.0200 0.0000 C 0 0 0 0 0 0 -4.2700 -1.9700 0.0000 C 0 0 0 0 0 0 -3.3000 -2.2200 0.0000 C 0 0 0 0 0 0 -2.5900 -1.5400 0.0000 C 0 0 0 0 0 0 -4.9800 -2.6800 0.0000 O 0 0 0 0 0 0 -4.7300 -3.6500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 10 11 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 21 22 1 0 M END > (7724) ST070728 > (7724) C17H19NO4 > (7724) 301.342193603516 > (7724) > (7724) 97 > (7724) D > (7724) 7 > (7724) MyriaScreenII > (7724) http://myriascreen.com/ > (7724) C(Nc1ccc(cc1)OCC)(=O)COc1ccc(cc1)OC > (7724) N-(4-ethoxyphenyl)-2-(4-methoxyphenoxy)acetamide > (7724) 5 > (7724) 4 > (7724) 3 > (7724) -4.21697282791138 > (7724) 3.1275007724762 > (7724) 4 > (7724) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 0.2500 1.7500 0.0000 C 0 0 0 0 0 0 -0.2700 2.6400 0.0000 N 0 0 0 0 0 0 -0.8400 2.9200 0.0000 O 0 0 0 0 0 0 0.6800 2.7600 0.0000 O 0 0 0 0 0 0 -0.2500 0.8700 0.0000 C 0 0 0 0 0 0 -1.2900 0.8700 0.0000 N 0 0 0 0 0 0 -1.8000 1.7500 0.0000 C 0 0 0 0 0 0 -1.2900 2.6300 0.0000 O 0 0 0 0 0 0 -2.8200 1.7500 0.0000 C 0 0 0 0 0 0 -3.3300 0.8700 0.0000 O 0 0 0 0 0 0 -2.8200 0.0000 0.0000 C 0 0 0 0 0 0 -1.8000 0.0000 0.0000 C 0 0 0 0 0 0 -1.2900 -0.9000 0.0000 C 0 0 0 0 0 0 -1.7900 -1.7800 0.0000 C 0 0 0 0 0 0 -2.8100 -1.7800 0.0000 C 0 0 0 0 0 0 -3.3300 -0.8900 0.0000 C 0 0 0 0 0 0 -1.2900 -2.6300 0.0000 O 0 0 0 0 0 0 -0.3200 -2.6300 0.0000 C 0 0 0 0 0 0 0.2600 -0.0100 0.0000 C 0 0 0 0 0 0 1.2800 -0.0100 0.0000 C 0 0 0 0 0 0 1.7800 0.8900 0.0000 C 0 0 0 0 0 0 1.2800 1.7600 0.0000 C 0 0 0 0 0 0 2.8000 0.8900 0.0000 O 0 0 0 0 0 0 3.3300 0.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 22 1 0 2 3 1 0 2 4 2 0 5 6 1 0 5 19 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 M CHG 2 2 1 3 -1 M END > (7725) ST070734 > (7725) C16H16N2O6 > (7725) 332.312927246094 > (7725) > (7725) 97 > (7725) E > (7725) 7 > (7725) MyriaScreenII > (7725) http://myriascreen.com/ > (7725) c1([N+]([O-])=O)c(NC(=O)COc2ccc(cc2)OC)ccc(c1)OC > (7725) N-(4-methoxy-2-nitrophenyl)-2-(4-methoxyphenoxy)acetamide > (7725) 8 > (7725) 4 > (7725) 3 > (7725) -4.02789735794067 > (7725) 2.46087265014648 > (7725) 6 > (7725) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.6000 -1.6700 0.0000 C 0 0 0 0 0 0 -2.1900 -2.4800 0.0000 O 0 0 0 0 0 0 -3.1400 -2.1800 0.0000 C 0 0 0 0 0 0 -3.1400 -1.1800 0.0000 C 0 0 0 0 0 0 -2.1900 -0.8600 0.0000 C 0 0 0 0 0 0 -4.0100 -0.6800 0.0000 C 0 0 0 0 0 0 -4.8700 -1.1800 0.0000 C 0 0 0 0 0 0 -4.8700 -2.1800 0.0000 C 0 0 0 0 0 0 -4.0100 -2.6800 0.0000 C 0 0 0 0 0 0 -0.6000 -1.6600 0.0000 C 0 0 0 0 0 0 -0.1000 -0.7900 0.0000 N 0 0 0 0 0 0 0.3900 0.0800 0.0000 C 0 0 0 0 0 0 1.3900 0.0800 0.0000 C 0 0 0 0 0 0 1.8800 0.9400 0.0000 C 0 0 0 0 0 0 2.8800 0.9400 0.0000 C 0 0 0 0 0 0 3.3800 0.0800 0.0000 O 0 0 0 0 0 0 3.3800 1.8200 0.0000 O 0 0 0 0 0 0 4.3700 1.8200 0.0000 C 0 0 0 0 0 0 4.8700 2.6800 0.0000 C 0 0 0 0 0 0 1.3800 1.8200 0.0000 C 0 0 0 0 0 0 0.3800 1.8100 0.0000 C 0 0 0 0 0 0 -0.1200 0.9400 0.0000 C 0 0 0 0 0 0 -0.1000 -2.5200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 10 1 0 2 3 1 0 3 4 1 0 3 9 2 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 10 23 2 0 11 12 1 0 12 13 2 0 12 22 1 0 13 14 1 0 14 15 1 0 14 20 2 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 20 21 1 0 21 22 2 0 M END > (7726) ST070770 > (7726) C18H15NO4 > (7726) 309.321441650391 > (7726) > (7726) 97 > (7726) F > (7726) 7 > (7726) MyriaScreenII > (7726) http://myriascreen.com/ > (7726) c1(oc2ccccc2c1)C(Nc1cc(C(=O)OCC)ccc1)=O > (7726) ethyl 3-(benzo[d]furan-2-ylcarbonylamino)benzoate > (7726) 5 > (7726) 4 > (7726) 4 > (7726) -4.63656568527222 > (7726) 4.37417984008789 > (7726) 4 > (7726) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -3.0300 1.2600 0.0000 C 0 0 0 0 0 0 -3.8900 0.7600 0.0000 C 0 0 0 0 0 0 -3.8900 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -0.7500 0.0000 N 0 0 0 0 0 0 -5.6200 -0.2400 0.0000 C 0 0 0 0 0 0 -5.6200 0.7600 0.0000 C 0 0 0 0 0 0 -4.7600 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.7500 0.0000 N 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4400 0.7600 0.0000 C 0 0 0 0 0 0 0.4300 0.2600 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -2.2500 0.0000 O 0 0 0 0 0 0 2.1600 -0.7400 0.0000 O 0 0 0 0 0 0 3.0200 -1.2400 0.0000 C 0 0 0 0 0 0 3.8900 -0.7400 0.0000 C 0 0 0 0 0 0 4.7600 -1.2400 0.0000 O 0 0 0 0 0 0 5.6200 -0.7400 0.0000 C 0 0 0 0 0 0 -0.4400 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 2.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 22 2 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 9 21 2 0 10 11 2 0 11 12 1 0 12 13 1 0 12 20 2 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 1 0 M END > (7727) ST070773 > (7727) C16H16N2O4 > (7727) 300.314117431641 > (7727) > (7727) 97 > (7727) G > (7727) 7 > (7727) MyriaScreenII > (7727) http://myriascreen.com/ > (7727) C(c1cnccc1)(Nc1ccc(C(=O)OCCOC)cc1)=O > (7727) 2-methoxyethyl 4-(3-pyridylcarbonylamino)benzoate > (7727) 6 > (7727) 4 > (7727) 5 > (7727) -3.75186634063721 > (7727) 1.61546170711517 > (7727) 4 > (7727) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -2.5800 -0.4900 0.0000 C 0 0 0 0 0 0 -1.7100 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8500 -0.5000 0.0000 C 0 0 0 0 0 0 0.0100 -0.9900 0.0000 C 0 0 0 0 0 0 0.0100 -2.0000 0.0000 C 0 0 0 0 0 0 0.8800 -2.5000 0.0000 C 0 0 0 0 0 0 0.8800 -3.5000 0.0000 O 0 0 0 0 0 0 1.7400 -2.0000 0.0000 C 0 0 0 0 0 0 2.6100 -2.5000 0.0000 C 0 0 0 0 0 0 3.4700 -2.0000 0.0000 N 0 0 0 0 0 0 4.3400 -2.5000 0.0000 C 0 0 0 0 0 0 4.3300 -3.5000 0.0000 C 0 0 0 0 0 0 5.1900 -4.0000 0.0000 C 0 0 0 0 0 0 6.0600 -3.5000 0.0000 C 0 0 0 0 0 0 6.0600 -2.5000 0.0000 C 0 0 0 0 0 0 5.1900 -2.0100 0.0000 C 0 0 0 0 0 0 6.9200 -4.0000 0.0000 C 0 0 0 0 0 0 -0.8500 -2.4900 0.0000 C 0 0 0 0 0 0 -1.7200 -2.0000 0.0000 C 0 0 0 0 0 0 -3.4400 -1.0000 0.0000 O 0 0 0 0 0 0 -2.5800 0.5100 0.0000 C 0 0 0 0 0 0 -3.4500 1.0000 0.0000 C 0 0 0 0 0 0 -3.4500 2.0000 0.0000 N 0 0 0 0 0 0 -4.3200 2.5000 0.0000 C 0 0 0 0 0 0 -5.1800 2.0000 0.0000 C 0 0 0 0 0 0 -6.0500 2.5000 0.0000 C 0 0 0 0 0 0 -6.0600 3.4900 0.0000 C 0 0 0 0 0 0 -5.1900 4.0000 0.0000 C 0 0 0 0 0 0 -4.3200 3.5000 0.0000 C 0 0 0 0 0 0 -6.9200 3.9900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 2 0 1 21 1 0 2 3 1 0 2 19 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 18 2 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 18 19 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 27 30 1 0 28 29 2 0 M END > (7728) ST070806 > (7728) C26H28N2O2 > (7728) 400.520599365234 > (7728) > (7728) 97 > (7728) H > (7728) 7 > (7728) MyriaScreenII > (7728) http://myriascreen.com/ > (7728) C(c1ccc(C(=O)CCNc2ccc(cc2)C)cc1)(=O)CCNc1ccc(cc1)C > (7728) 3-[(4-methylphenyl)amino]-1-(4-{3-[(4-methylphenyl)amino]propanoyl}phenyl)prop an-1-one > (7728) 4 > (7728) 3 > (7728) 6 > (7728) -5.73169040679932 > (7728) 6.00044822692871 > (7728) 2 > (7728) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.4900 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5100 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0100 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5100 0.0000 C 0 0 0 0 0 0 -0.4400 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.9900 0.0000 C 0 0 0 0 0 0 0.4400 -1.0100 0.0000 C 0 0 0 0 0 0 0.4400 -2.0100 0.0000 O 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 N 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 2.1600 1.9900 0.0000 C 0 0 0 0 0 0 2.1700 0.9900 0.0000 C 0 0 0 0 0 0 3.0300 3.5000 0.0000 C 0 0 0 0 0 0 3.8900 4.0000 0.0000 C 0 0 0 0 0 0 2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -3.5000 0.0000 C 0 0 0 0 0 0 2.1700 -4.0000 0.0000 C 0 0 0 0 0 0 3.0400 -3.4900 0.0000 C 0 0 0 0 0 0 3.0300 -2.4900 0.0000 C 0 0 0 0 0 0 -3.0300 0.9900 0.0000 C 0 0 0 0 0 0 -3.9000 0.4900 0.0000 C 0 0 0 0 0 0 -3.0300 1.9900 0.0000 C 0 0 0 0 0 0 -3.2900 0.0300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 20 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 26 27 1 0 26 28 1 0 26 29 1 0 M END > (7729) ST070822 > (7729) C27H31NO > (7729) 385.549285888672 > (7729) > (7729) 97 > (7729) A > (7729) 8 > (7729) MyriaScreenII > (7729) http://myriascreen.com/ > (7729) c1(C(C)(C)C)ccc(cc1)C(=O)CC(Nc1ccc(cc1)CC)c1ccccc1 > (7729) 1-[4-(tert-butyl)phenyl]-3-[(4-ethylphenyl)amino]-3-phenylpropan-1-one > (7729) 2 > (7729) 3 > (7729) 3 > (7729) -6.41038227081299 > (7729) 8.19738388061523 > (7729) 1 > (7729) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -3.4700 2.7900 0.0000 C 0 0 0 0 0 0 -2.6100 3.2900 0.0000 C 0 0 0 0 0 0 -1.7400 2.8000 0.0000 C 0 0 0 0 0 0 -1.7300 1.8000 0.0000 C 0 0 0 0 0 0 -2.6000 1.2900 0.0000 C 0 0 0 0 0 0 -3.4700 1.7900 0.0000 C 0 0 0 0 0 0 -0.8600 1.3000 0.0000 C 0 0 0 0 0 0 -0.8600 0.3000 0.0000 O 0 0 0 0 0 0 0.0000 1.8000 0.0000 C 0 0 0 0 0 0 0.8700 1.3000 0.0000 C 0 0 0 0 0 0 1.7300 1.8100 0.0000 N 0 0 0 0 0 0 2.6000 1.3100 0.0000 C 0 0 0 0 0 0 2.6000 0.3100 0.0000 C 0 0 0 0 0 0 3.4600 -0.1900 0.0000 C 0 0 0 0 0 0 4.3300 0.3100 0.0000 C 0 0 0 0 0 0 4.3300 1.3200 0.0000 C 0 0 0 0 0 0 3.4600 1.8100 0.0000 C 0 0 0 0 0 0 0.8700 0.3000 0.0000 C 0 0 0 0 0 0 0.0000 -0.1900 0.0000 C 0 0 0 0 0 0 0.0000 -1.1900 0.0000 C 0 0 0 0 0 0 0.8700 -1.6900 0.0000 C 0 0 0 0 0 0 1.7400 -1.1900 0.0000 C 0 0 0 0 0 0 1.7300 -0.1900 0.0000 C 0 0 0 0 0 0 0.8700 -2.6900 0.0000 C 0 0 0 0 0 0 -0.1000 -2.9500 0.0000 C 0 0 0 0 0 0 1.6700 -3.3000 0.0000 C 0 0 0 0 0 0 0.0800 -2.0800 0.0000 C 0 0 0 0 0 0 -4.3400 3.2800 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 18 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > (7730) ST070838 > (7730) C25H26ClNO > (7730) 391.940277099609 > (7730) > (7730) 97 > (7730) B > (7730) 8 > (7730) MyriaScreenII > (7730) http://myriascreen.com/ > (7730) c1(ccc(cc1)C(=O)CC(Nc1ccccc1)c1ccc(cc1)C(C)(C)C)Cl > (7730) 3-[4-(tert-butyl)phenyl]-1-(4-chlorophenyl)-3-(phenylamino)propan-1-one > (7730) 2 > (7730) 3 > (7730) 3 > (7730) -6.18829488754272 > (7730) 7.73125505447388 > (7730) 1 > (7730) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -3.4600 2.8000 0.0000 C 0 0 0 0 0 0 -3.4600 1.8000 0.0000 C 0 0 0 0 0 0 -2.6000 1.3000 0.0000 C 0 0 0 0 0 0 -1.7300 1.8000 0.0000 C 0 0 0 0 0 0 -1.7300 2.8100 0.0000 C 0 0 0 0 0 0 -2.6000 3.3000 0.0000 C 0 0 0 0 0 0 -0.8600 1.3000 0.0000 C 0 0 0 0 0 0 -0.8600 0.3000 0.0000 O 0 0 0 0 0 0 0.0000 1.8000 0.0000 C 0 0 0 0 0 0 0.8700 1.3000 0.0000 C 0 0 0 0 0 0 1.7400 1.8100 0.0000 N 0 0 0 0 0 0 2.6000 1.3100 0.0000 C 0 0 0 0 0 0 2.6000 0.3100 0.0000 C 0 0 0 0 0 0 3.4700 -0.1900 0.0000 C 0 0 0 0 0 0 4.3300 0.3100 0.0000 C 0 0 0 0 0 0 4.3300 1.3200 0.0000 C 0 0 0 0 0 0 3.4600 1.8100 0.0000 C 0 0 0 0 0 0 5.2000 -0.1800 0.0000 F 0 0 0 0 0 0 0.8700 0.3000 0.0000 C 0 0 0 0 0 0 0.0100 -0.1900 0.0000 C 0 0 0 0 0 0 0.0100 -1.1900 0.0000 C 0 0 0 0 0 0 0.8700 -1.6900 0.0000 C 0 0 0 0 0 0 1.7400 -1.1900 0.0000 C 0 0 0 0 0 0 1.7400 -0.1900 0.0000 C 0 0 0 0 0 0 0.8800 -2.6900 0.0000 C 0 0 0 0 0 0 -0.0900 -2.9500 0.0000 C 0 0 0 0 0 0 1.6700 -3.3000 0.0000 C 0 0 0 0 0 0 0.0800 -2.0800 0.0000 C 0 0 0 0 0 0 -4.3300 3.3000 0.0000 C 0 0 0 0 0 0 -4.3300 4.3000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 29 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 19 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 1 0 25 27 1 0 25 28 1 0 29 30 1 0 M END > (7731) ST070839 > (7731) C27H30FNO > (7731) 403.539733886719 > (7731) > (7731) 97 > (7731) C > (7731) 8 > (7731) MyriaScreenII > (7731) http://myriascreen.com/ > (7731) c1(ccc(C(=O)CC(Nc2ccc(cc2)F)c2ccc(cc2)C(C)(C)C)cc1)CC > (7731) 3-[4-(tert-butyl)phenyl]-1-(4-ethylphenyl)-3-[(4-fluorophenyl)amino]propan-1-o ne > (7731) 2 > (7731) 3 > (7731) 3 > (7731) -6.46118307113647 > (7731) 8.32804298400879 > (7731) 1 > (7731) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -3.9000 2.3000 0.0000 C 0 0 0 0 0 0 -3.9000 1.3000 0.0000 C 0 0 0 0 0 0 -3.0300 0.8000 0.0000 C 0 0 0 0 0 0 -2.1600 1.3000 0.0000 C 0 0 0 0 0 0 -2.1700 2.3100 0.0000 C 0 0 0 0 0 0 -3.0300 2.8000 0.0000 C 0 0 0 0 0 0 -1.2900 0.8000 0.0000 C 0 0 0 0 0 0 -1.2900 -0.2000 0.0000 O 0 0 0 0 0 0 -0.4300 1.3000 0.0000 C 0 0 0 0 0 0 0.4400 0.8100 0.0000 C 0 0 0 0 0 0 1.3000 1.3100 0.0000 N 0 0 0 0 0 0 2.1700 0.8100 0.0000 C 0 0 0 0 0 0 2.1700 -0.1900 0.0000 C 0 0 0 0 0 0 3.0400 -0.6900 0.0000 C 0 0 0 0 0 0 3.9000 -0.1900 0.0000 C 0 0 0 0 0 0 3.9000 0.8200 0.0000 C 0 0 0 0 0 0 3.0300 1.3100 0.0000 C 0 0 0 0 0 0 4.7600 -0.6800 0.0000 Cl 0 0 0 0 0 0 0.4400 -0.2000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.6900 0.0000 C 0 0 0 0 0 0 -0.4300 -1.6900 0.0000 C 0 0 0 0 0 0 0.4400 -2.1900 0.0000 C 0 0 0 0 0 0 1.3100 -1.6800 0.0000 C 0 0 0 0 0 0 1.3000 -0.6900 0.0000 C 0 0 0 0 0 0 0.4400 -3.1900 0.0000 C 0 0 0 0 0 0 -0.5300 -3.4500 0.0000 C 0 0 0 0 0 0 1.2400 -3.8000 0.0000 C 0 0 0 0 0 0 -0.3500 -2.5800 0.0000 C 0 0 0 0 0 0 -4.7600 2.8000 0.0000 C 0 0 0 0 0 0 -5.6300 2.3000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 29 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 19 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 1 0 25 27 1 0 25 28 1 0 29 30 1 0 M END > (7732) ST070840 > (7732) C27H30ClNO > (7732) 419.994049072266 > (7732) > (7732) 97 > (7732) D > (7732) 8 > (7732) MyriaScreenII > (7732) http://myriascreen.com/ > (7732) c1(ccc(C(=O)CC(Nc2ccc(cc2)Cl)c2ccc(cc2)C(C)(C)C)cc1)CC > (7732) 3-[4-(tert-butyl)phenyl]-3-[(4-chlorophenyl)amino]-1-(4-ethylphenyl)propan-1-o ne > (7732) 2 > (7732) 3 > (7732) 3 > (7732) -6.67724609375 > (7732) 8.81844043731689 > (7732) 1 > (7732) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -3.2000 1.3400 0.0000 C 0 0 0 0 0 0 -3.2000 0.3400 0.0000 C 0 0 0 0 0 0 -2.3300 -0.1600 0.0000 C 0 0 0 0 0 0 -1.4600 0.3400 0.0000 C 0 0 0 0 0 0 -1.4700 1.3400 0.0000 C 0 0 0 0 0 0 -2.3400 1.8400 0.0000 C 0 0 0 0 0 0 -0.5100 1.6600 0.0000 C 0 0 0 0 0 0 0.0800 0.8500 0.0000 C 0 0 0 0 0 0 -0.5000 0.0300 0.0000 N 0 0 0 0 0 0 -0.1900 -0.9200 0.0000 C 0 0 0 0 0 0 -0.8500 -1.6600 0.0000 C 0 0 0 0 0 0 -1.8300 -1.4600 0.0000 C 0 0 0 0 0 0 -2.4900 -2.2000 0.0000 C 0 0 0 0 0 0 -2.1800 -3.1500 0.0000 C 0 0 0 0 0 0 -1.1900 -3.3500 0.0000 C 0 0 0 0 0 0 -0.5300 -2.6000 0.0000 C 0 0 0 0 0 0 0.4400 -2.8000 0.0000 Cl 0 0 0 0 0 0 1.0800 0.8500 0.0000 C 0 0 0 0 0 0 -0.2100 2.6100 0.0000 C 0 0 0 0 0 0 0.7700 2.8300 0.0000 O 0 0 0 0 0 0 1.4400 2.0900 0.0000 C 0 0 0 0 0 0 2.4100 2.3000 0.0000 C 0 0 0 0 0 0 3.0900 1.5600 0.0000 O 0 0 0 0 0 0 4.0600 1.7800 0.0000 C 0 0 0 0 0 0 -0.8800 3.3500 0.0000 O 0 0 0 0 0 0 -4.0600 1.8400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 19 1 0 8 9 1 0 8 18 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 19 25 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (7733) ST070850 > (7733) C20H20ClNO4 > (7733) 373.835845947266 > (7733) > (7733) 97 > (7733) E > (7733) 8 > (7733) MyriaScreenII > (7733) http://myriascreen.com/ > (7733) c1(ccc2n(c(C)c(C(=O)OCCOC)c2c1)Cc1ccccc1Cl)O > (7733) 2-methoxyethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylindole-3-carboxyla te > (7733) 5 > (7733) 4 > (7733) 8 > (7733) -5.27973985671997 > (7733) 5.61805057525635 > (7733) 4 > (7733) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 32 0 0 0 0 0 0 0 0999 V2000 0.4800 2.7500 0.0000 C 0 0 0 0 0 0 0.4800 1.7500 0.0000 C 0 0 0 0 0 0 1.3400 1.2500 0.0000 C 0 0 0 0 0 0 2.2100 1.7500 0.0000 C 0 0 0 0 0 0 2.2100 2.7500 0.0000 C 0 0 0 0 0 0 1.3400 3.2500 0.0000 C 0 0 0 0 0 0 3.0800 1.2500 0.0000 C 0 0 0 0 0 0 3.0800 0.2500 0.0000 O 0 0 0 0 0 0 2.2100 -0.2500 0.0000 C 0 0 0 0 0 0 2.2200 -1.2500 0.0000 C 0 0 0 0 0 0 1.3500 -1.7500 0.0000 N 0 0 0 0 0 0 1.3500 -2.7500 0.0000 C 0 0 0 0 0 0 2.2200 -3.2500 0.0000 C 0 0 0 0 0 0 0.4900 -1.2500 0.0000 C 0 0 0 0 0 0 0.4800 -0.2500 0.0000 C 0 0 0 0 0 0 3.9400 1.7500 0.0000 O 0 0 0 0 0 0 -0.3900 3.2500 0.0000 N 0 0 0 0 0 0 -0.3900 4.2500 0.0000 C 0 0 0 0 0 0 -1.2500 4.7500 0.0000 C 0 0 0 0 0 0 -1.2500 5.7500 0.0000 C 0 0 0 0 0 0 -2.1200 6.2500 0.0000 O 0 0 0 0 0 0 -0.3900 6.2500 0.0000 C 0 0 0 0 0 0 -0.3900 7.2500 0.0000 C 0 0 0 0 0 0 0.4800 7.7500 0.0000 C 0 0 0 0 0 0 1.3500 7.2500 0.0000 C 0 0 0 0 0 0 1.3400 6.2400 0.0000 C 0 0 0 0 0 0 0.4800 5.7400 0.0000 C 0 0 0 0 0 0 2.2100 7.7400 0.0000 C 0 0 0 0 0 0 2.2200 8.7400 0.0000 C 0 0 0 0 0 0 3.0800 7.2400 0.0000 C 0 0 0 0 0 0 1.5100 8.4500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 28 1 0 26 27 2 0 28 29 1 0 28 30 1 0 28 31 1 0 M END > (7734) ST070856 > (7734) C26H36N2O3 > (7734) 424.583526611328 > (7734) > (7734) 97 > (7734) F > (7734) 8 > (7734) MyriaScreenII > (7734) http://myriascreen.com/ > (7734) c1(NCCC(=O)c2ccc(cc2)C(C)(C)C)ccc(C(OCCN(CC)CC)=O)cc1 > (7734) 2-(diethylamino)ethyl 4-({3-[4-(tert-butyl)phenyl]-3-oxopropyl}amino)benzoate > (7734) 5 > (7734) 3 > (7734) 8 > (7734) -6.09264087677002 > (7734) 6.65292835235596 > (7734) 3 > (7734) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 0.8600 2.7500 0.0000 C 0 0 0 0 0 0 0.8600 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 2.5900 1.7500 0.0000 C 0 0 0 0 0 0 2.5900 2.7500 0.0000 C 0 0 0 0 0 0 1.7300 3.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 O 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 1.7400 -1.7500 0.0000 N 0 0 0 0 0 0 1.7400 -2.7500 0.0000 C 0 0 0 0 0 0 2.6000 -3.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 1.7500 0.0000 O 0 0 0 0 0 0 0.0000 3.2500 0.0000 N 0 0 0 0 0 0 -0.8700 2.7500 0.0000 C 0 0 0 0 0 0 -1.7300 3.2500 0.0000 C 0 0 0 0 0 0 -2.6000 2.7500 0.0000 C 0 0 0 0 0 0 -3.4600 3.2400 0.0000 O 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7200 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -2.5900 -1.2500 0.0000 C 0 0 0 0 0 0 -3.4500 -1.7500 0.0000 C 0 0 0 0 0 0 -4.3200 -1.2600 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 1 0 24 31 2 0 25 26 1 0 25 28 2 0 26 27 2 0 28 29 1 0 29 30 2 0 30 31 1 0 M END > (7735) ST070857 > (7735) C26H30N2O3 > (7735) 418.535888671875 > (7735) > (7735) 97 > (7735) G > (7735) 8 > (7735) MyriaScreenII > (7735) http://myriascreen.com/ > (7735) c1(NCCC(=O)c2cc3c(cc2)cccc3)ccc(C(OCCN(CC)CC)=O)cc1 > (7735) 2-(diethylamino)ethyl 4-[(3-(2-naphthyl)-3-oxopropyl)amino]benzoate > (7735) 5 > (7735) 4 > (7735) 9 > (7735) -5.87019920349121 > (7735) 5.93984746932983 > (7735) 3 > (7735) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -3.1000 1.9500 0.0000 C 0 0 0 0 0 0 -2.2300 1.4600 0.0000 C 0 0 0 0 0 0 -2.2200 0.4500 0.0000 C 0 0 0 0 0 0 -3.0900 -0.0500 0.0000 C 0 0 0 0 0 0 -3.9700 0.4400 0.0000 C 0 0 0 0 0 0 -3.9700 1.4400 0.0000 C 0 0 0 0 0 0 -4.9200 1.7500 0.0000 O 0 0 0 0 0 0 -5.5000 0.9400 0.0000 C 0 0 0 0 0 0 -4.9200 0.1300 0.0000 O 0 0 0 0 0 0 -1.3600 -0.0400 0.0000 C 0 0 0 0 0 0 -1.3500 -1.0400 0.0000 O 0 0 0 0 0 0 -0.4900 0.4600 0.0000 C 0 0 0 0 0 0 0.3800 -0.0400 0.0000 C 0 0 0 0 0 0 1.2400 0.4600 0.0000 N 0 0 0 0 0 0 2.1100 -0.0400 0.0000 C 0 0 0 0 0 0 2.1100 -1.0300 0.0000 C 0 0 0 0 0 0 2.9700 -1.5300 0.0000 C 0 0 0 0 0 0 3.8400 -1.0300 0.0000 C 0 0 0 0 0 0 3.8300 -0.0300 0.0000 C 0 0 0 0 0 0 2.9700 0.4700 0.0000 C 0 0 0 0 0 0 4.7000 -1.5300 0.0000 I 0 0 0 0 0 0 0.3800 -1.0400 0.0000 C 0 0 0 0 0 0 -0.4900 -1.5400 0.0000 C 0 0 0 0 0 0 -0.4900 -2.5400 0.0000 C 0 0 0 0 0 0 0.3800 -3.0400 0.0000 C 0 0 0 0 0 0 1.2500 -2.5300 0.0000 C 0 0 0 0 0 0 1.2400 -1.5300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (7736) ST070860 > (7736) C22H18INO3 > (7736) 471.294342041016 > (7736) > (7736) 97 > (7736) H > (7736) 8 > (7736) MyriaScreenII > (7736) http://myriascreen.com/ > (7736) c1cc(cc2OCOc12)C(=O)CC(Nc1ccc(cc1)I)c1ccccc1 > (7736) 1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-[(4-iodophenyl)amino]-3-phenylpropan-1- one > (7736) 4 > (7736) 4 > (7736) 4 > (7736) -5.47819662094116 > (7736) 5.67496013641357 > (7736) 3 > (7736) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -1.8300 0.4400 0.0000 S 0 0 0 0 0 0 -1.0100 1.1100 0.0000 O 0 0 0 0 0 0 -2.6300 1.1100 0.0000 N 0 0 0 0 0 0 -3.4400 0.6400 0.0000 C 0 0 0 0 0 0 -4.2500 1.1100 0.0000 C 0 0 0 0 0 0 -4.2500 2.0400 0.0000 C 0 0 0 0 0 0 -3.4300 2.5100 0.0000 C 0 0 0 0 0 0 -2.6300 2.0400 0.0000 C 0 0 0 0 0 0 -1.8300 2.5000 0.0000 C 0 0 0 0 0 0 -1.8300 3.4300 0.0000 C 0 0 0 0 0 0 -2.6400 3.8900 0.0000 C 0 0 0 0 0 0 -3.4400 3.4300 0.0000 C 0 0 0 0 0 0 -1.0300 2.0400 0.0000 O 0 0 0 0 0 0 -0.2200 2.5000 0.0000 C 0 0 0 0 0 0 -2.5800 -0.3000 0.0000 O 0 0 0 0 0 0 -1.0100 -0.2100 0.0000 C 0 0 0 0 0 0 -1.1700 -1.2600 0.0000 C 0 0 0 0 0 0 -0.3500 -1.9100 0.0000 C 0 0 0 0 0 0 0.6300 -1.5300 0.0000 C 0 0 0 0 0 0 0.7900 -0.4800 0.0000 C 0 0 0 0 0 0 -0.0400 0.1700 0.0000 C 0 0 0 0 0 0 1.7700 -0.0900 0.0000 C 0 0 0 0 0 0 1.4500 -2.1900 0.0000 O 0 0 0 0 0 0 2.4300 -1.8000 0.0000 C 0 0 0 0 0 0 3.2600 -2.4600 0.0000 C 0 0 0 0 0 0 3.1100 -3.5100 0.0000 O 0 0 0 0 0 0 2.1300 -3.8900 0.0000 C 0 0 0 0 0 0 4.2500 -2.0800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 15 2 0 1 16 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 13 14 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 23 1 0 20 21 2 0 20 22 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 28 2 0 26 27 1 0 M END > (7737) ST070876 > (7737) C20H23NO6S > (7737) 405.471771240234 > (7737) > (7737) 97 > (7737) A > (7737) 9 > (7737) MyriaScreenII > (7737) http://myriascreen.com/ > (7737) S(=O)(=O)(N1c2c(CCC1)cccc2OC)c1ccc(c(c1)C)OCC(OC)=O > (7737) methyl 2-{4-[(8-methoxy(1,2,3,4-tetrahydroquinolyl))sulfonyl]-2-methylphenoxy} acetate > (7737) 7 > (7737) 4 > (7737) 6 > (7737) -5.00972461700439 > (7737) 4.00244140625 > (7737) 6 > (7737) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 11 0 0 0 0 0 0 0 0999 V2000 2.6800 -0.4200 0.0000 C 0 0 0 0 0 0 1.8900 -0.9700 0.0000 C 0 0 0 0 0 0 0.9700 -0.5600 0.0000 C 0 0 0 0 0 0 0.1500 -1.1800 0.0000 C 0 0 0 0 0 0 -0.7200 -0.7800 0.0000 C 0 0 0 0 0 0 -1.5400 -1.3900 0.0000 S 0 0 0 0 0 0 -2.4700 -0.9800 0.0000 C 0 0 0 0 0 0 -2.5800 0.0200 0.0000 C 0 0 0 0 0 0 -3.5000 0.4100 0.0000 C 0 0 0 0 0 0 -3.6200 1.3900 0.0000 C 0 0 0 0 0 0 3.6200 -0.8000 0.0000 O 0 0 0 0 0 0 2.5800 0.5800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 12 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 M END > (7738) ST070884 > (7738) C9H18O2S > (7738) 190.306716918945 > (7738) > (7738) 97 > (7738) B > (7738) 9 > (7738) MyriaScreenII > (7738) http://myriascreen.com/ > (7738) C(=O)(O)CCCCSCCCC > (7738) 5-butylthiopentanoic acid > (7738) 2 > (7738) 4 > (7738) 9 > (7738) -3.64741706848145 > (7738) 3.03529953956604 > (7738) 2 > (7738) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 1.4600 0.2600 0.0000 C 0 0 0 0 0 0 2.3400 -0.1800 0.0000 C 0 0 0 0 0 0 2.3900 -1.1900 0.0000 O 0 0 0 0 0 0 3.3200 -1.6000 0.0000 C 0 0 0 0 0 0 3.3400 -2.6300 0.0000 C 0 0 0 0 0 0 2.6300 0.0200 0.0000 O 0 0 0 0 0 0 0.5700 0.7800 0.0000 C 0 0 0 0 0 0 -0.3000 0.3000 0.0000 C 0 0 0 0 0 0 -0.3200 -0.7100 0.0000 N 0 0 0 0 0 0 -1.1800 -1.2100 0.0000 C 0 0 0 0 0 0 -2.0500 -0.7200 0.0000 C 0 0 0 0 0 0 -2.0600 0.2800 0.0000 C 0 0 0 0 0 0 -2.9400 0.7800 0.0000 C 0 0 0 0 0 0 -2.9200 1.7900 0.0000 C 0 0 0 0 0 0 -2.0200 2.1800 0.0000 O 0 0 0 0 0 0 -3.8100 2.3300 0.0000 O 0 0 0 0 0 0 -3.8200 0.2800 0.0000 C 0 0 0 0 0 0 -3.8100 -0.7200 0.0000 C 0 0 0 0 0 0 -2.9200 -1.2200 0.0000 C 0 0 0 0 0 0 0.5100 -1.2100 0.0000 C 0 0 0 0 0 0 1.3900 -0.7500 0.0000 C 0 0 0 0 0 0 2.1600 0.9600 0.0000 C 0 0 0 0 0 0 1.9200 1.9200 0.0000 C 0 0 0 0 0 0 2.6000 2.6200 0.0000 C 0 0 0 0 0 0 3.5800 2.3700 0.0000 C 0 0 0 0 0 0 3.8300 1.4100 0.0000 C 0 0 0 0 0 0 3.1100 0.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 20 1 0 10 11 1 0 11 12 2 0 11 19 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 14 16 2 0 17 18 1 0 18 19 2 0 20 21 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (7739) ST070885 > (7739) C22H25NO4 > (7739) 367.444854736328 > (7739) HCl > (7739) 97 > (7739) C > (7739) 9 > (7739) MyriaScreenII > (7739) http://myriascreen.com/ > (7739) C1(C(=O)OCC)(CCN(CC1)Cc1cc(C(=O)O)ccc1)c1ccccc1 > (7739) 3-{[4-(ethoxycarbonyl)-4-phenylpiperidyl]methyl}benzoic acid > (7739) 5 > (7739) 4 > (7739) 6 > (7739) -5.1612491607666 > (7739) 5.17543077468872 > (7739) 4 > (7739) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 0.4800 0.3700 0.0000 C 0 0 0 0 0 0 -1.2600 -0.3800 0.0000 C 0 0 0 0 0 0 -3.6000 -0.3900 0.0000 C 0 0 0 0 0 0 -1.9300 0.3700 0.0000 C 0 0 0 0 0 0 -1.9300 1.1200 0.0000 C 0 0 0 0 0 0 -2.7300 1.5700 0.0000 C 0 0 0 0 0 0 -2.7300 2.4400 0.0000 C 0 0 0 0 0 0 -1.9700 2.8800 0.0000 C 0 0 0 0 0 0 -1.1700 2.4400 0.0000 C 0 0 0 0 0 0 -1.1700 1.5700 0.0000 C 0 0 0 0 0 0 -3.6000 -1.2000 0.0000 C 0 0 0 0 0 0 -4.4200 -1.6500 0.0000 O 0 0 0 0 0 0 -2.7800 -1.6200 0.0000 O 0 0 0 0 0 0 -1.2600 -1.2300 0.0000 C 0 0 0 0 0 0 -0.5500 -1.6500 0.0000 C 0 0 0 0 0 0 -0.5500 -2.5000 0.0000 C 0 0 0 0 0 0 -1.2600 -2.8800 0.0000 C 0 0 0 0 0 0 -2.0000 -2.4700 0.0000 C 0 0 0 0 0 0 -2.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0.4800 -0.6800 0.0000 C 0 0 0 0 0 0 1.3100 -1.0400 0.0000 O 0 0 0 0 0 0 2.1100 -0.6600 0.0000 C 0 0 0 0 0 0 2.8700 -1.1100 0.0000 C 0 0 0 0 0 0 3.6300 -0.7300 0.0000 C 0 0 0 0 0 0 3.6300 0.0600 0.0000 C 0 0 0 0 0 0 2.8700 0.5400 0.0000 C 0 0 0 0 0 0 2.1100 0.0600 0.0000 C 0 0 0 0 0 0 4.4200 -1.1200 0.0000 C 0 0 0 0 0 0 4.4200 -1.9600 0.0000 C 0 0 0 0 0 0 3.6700 -2.3300 0.0000 C 0 0 0 0 0 0 2.8700 -1.9100 0.0000 C 0 0 0 0 0 0 -0.2300 -1.0400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 4 1 0 1 20 1 0 2 3 1 0 2 14 1 0 3 4 1 0 3 11 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 13 2 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 1 0 20 32 2 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 23 31 1 0 24 25 2 0 24 28 1 0 25 26 1 0 26 27 2 0 28 29 2 0 29 30 1 0 30 31 2 0 M END > (7740) ST070977 > (7740) C28H22O4 > (7740) 422.480285644531 > (7740) > (7740) 97 > (7740) D > (7740) 9 > (7740) MyriaScreenII > (7740) http://myriascreen.com/ > (7740) C1(C(C(C(O)=O)C1c1ccccc1)c1ccccc1)C(Oc1c2c(ccc1)cccc2)=O > (7740) 3-(naphthyloxycarbonyl)-2,4-diphenylcyclobutanecarboxylic acid > (7740) 4 > (7740) 3 > (7740) 5 > (7740) -6.30372905731201 > (7740) 7.86619138717651 > (7740) 4 > (7740) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -3.0400 0.7500 0.0000 N 0 0 0 0 0 0 -3.0200 1.7500 0.0000 C 0 0 0 0 0 0 -3.8900 2.2500 0.0000 C 0 0 0 0 0 0 -4.7600 1.7500 0.0000 C 0 0 0 0 0 0 -4.7600 0.7500 0.0000 C 0 0 0 0 0 0 -3.9100 0.2500 0.0000 C 0 0 0 0 0 0 -1.3200 0.7500 0.0000 C 0 0 0 0 0 0 -0.4500 0.2500 0.0000 C 0 0 0 0 0 0 -0.4500 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3200 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 0.4400 -1.2700 0.0000 N 0 0 0 0 0 0 1.3100 -0.7500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 3.0400 -0.7500 0.0000 C 0 0 0 0 0 0 3.8900 -1.2500 0.0000 C 0 0 0 0 0 0 4.7600 -0.7500 0.0000 O 0 0 0 0 0 0 3.8900 -2.2500 0.0000 O 0 0 0 0 0 0 1.3100 0.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 12 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 14 15 1 0 14 20 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 2 0 M END > (7741) ST070986 > (7741) C15H20N2O3 > (7741) 276.335479736328 > (7741) > (7741) 97 > (7741) E > (7741) 9 > (7741) MyriaScreenII > (7741) http://myriascreen.com/ > (7741) c1(N2CCCCC2)ccc(NC(CCC(O)=O)=O)cc1 > (7741) 3-[N-(4-piperidylphenyl)carbamoyl]propanoic acid > (7741) 5 > (7741) 4 > (7741) 4 > (7741) -3.87096881866455 > (7741) 2.71271753311157 > (7741) 3 > (7741) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -3.6600 -5.3800 0.0000 C 0 0 0 0 0 0 -2.7200 -5.1900 0.0000 C 0 0 0 0 0 0 -2.0400 -5.9300 0.0000 C 0 0 0 0 0 0 -3.1200 -5.6300 0.0000 C 0 0 0 0 0 0 -3.9600 -6.3600 0.0000 C 0 0 0 0 0 0 -3.3000 -7.1000 0.0000 C 0 0 0 0 0 0 -2.3400 -6.9100 0.0000 C 0 0 0 0 0 0 -1.6900 -7.6500 0.0000 Br 0 0 0 0 0 0 -3.5900 -8.0500 0.0000 Br 0 0 0 0 0 0 -2.6300 -4.2100 0.0000 C 0 0 0 0 0 0 -3.5100 -3.8100 0.0000 N 0 0 0 0 0 0 -4.1700 -4.5400 0.0000 C 0 0 0 0 0 0 -5.1600 -4.4200 0.0000 O 0 0 0 0 0 0 -3.7100 -2.8400 0.0000 C 0 0 0 0 0 0 -4.6400 -2.5300 0.0000 C 0 0 0 0 0 0 -4.8300 -1.5400 0.0000 C 0 0 0 0 0 0 -4.1100 -0.8700 0.0000 C 0 0 0 0 0 0 -3.1500 -1.2000 0.0000 C 0 0 0 0 0 0 -2.9500 -2.1800 0.0000 C 0 0 0 0 0 0 -4.3200 0.0900 0.0000 O 0 0 0 0 0 0 -3.5900 0.7400 0.0000 C 0 0 0 0 0 0 -3.1200 1.6100 0.0000 C 0 0 0 0 0 0 -3.6700 2.3900 0.0000 O 0 0 0 0 0 0 -2.1100 1.6200 0.0000 O 0 0 0 0 0 0 -1.7800 -3.6800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 9 1 0 7 8 1 0 10 11 1 0 10 25 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 2 0 M END > (7742) ST070988 > (7742) C17H15Br2NO5 > (7742) 473.117828369141 > (7742) > (7742) 97 > (7742) F > (7742) 9 > (7742) MyriaScreenII > (7742) http://myriascreen.com/ > (7742) C1(C2C(C3C(Br)C(C2C3)Br)C(=O)N1c1ccc(OCC(O)=O)cc1)=O > (7742) 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.0<2,6>]dec-4-yl)phenoxy]acetic acid > (7742) 6 > (7742) 4 > (7742) 3 > (7742) -4.70841407775879 > (7742) 4.2818717956543 > (7742) 5 > (7742) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 38 0 0 0 0 0 0 0 0999 V2000 4.5500 -0.3100 0.0000 C 0 0 0 0 0 0 3.7100 -0.4700 0.0000 C 0 0 0 0 0 0 3.3900 -1.3100 0.0000 C 0 0 0 0 0 0 3.9800 -1.9200 0.0000 C 0 0 0 0 0 0 4.8200 -1.7600 0.0000 C 0 0 0 0 0 0 5.1600 -0.9700 0.0000 C 0 0 0 0 0 0 6.3000 -2.8900 0.0000 N 0 0 0 0 0 0 7.1500 -2.4300 0.0000 C 0 0 0 0 0 0 5.9800 -0.4300 0.0000 C 0 0 0 0 0 0 4.3900 -3.2500 0.0000 C 0 0 0 0 0 0 3.6600 -2.7600 0.0000 C 0 0 0 0 0 0 2.8600 -3.0900 0.0000 O 0 0 0 0 0 0 4.2600 -4.1500 0.0000 O 0 0 0 0 0 0 2.5200 -1.3200 0.0000 C 0 0 0 0 0 0 2.0700 -0.5400 0.0000 C 0 0 0 0 0 0 2.3700 0.2400 0.0000 C 0 0 0 0 0 0 3.2300 0.3200 0.0000 N 0 0 0 0 0 0 3.9200 0.9900 0.0000 C 0 0 0 0 0 0 4.6800 0.5900 0.0000 C 0 0 0 0 0 0 5.3900 1.1200 0.0000 C 0 0 0 0 0 0 5.2900 1.9700 0.0000 C 0 0 0 0 0 0 4.5300 2.3700 0.0000 C 0 0 0 0 0 0 3.8100 1.8400 0.0000 C 0 0 0 0 0 0 4.4200 3.2200 0.0000 O 0 0 0 0 0 0 3.5500 3.5500 0.0000 C 0 0 0 0 0 0 6.0600 2.5100 0.0000 O 0 0 0 0 0 0 6.8400 2.1400 0.0000 C 0 0 0 0 0 0 1.8500 0.9300 0.0000 O 0 0 0 0 0 0 1.6400 -1.3600 0.0000 O 0 0 0 0 0 0 1.2700 -2.1500 0.0000 C 0 0 0 0 0 0 1.1900 -3.0200 0.0000 C 0 0 0 0 0 0 1.9400 -3.5500 0.0000 O 0 0 0 0 0 0 0.4400 -3.4500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 1 0 1 19 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 10 13 2 0 11 12 2 0 14 15 1 0 14 29 1 0 15 16 1 0 16 17 1 0 16 28 2 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 22 24 1 0 24 25 1 0 26 27 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 2 0 M END > (7743) ST070990 > (7743) C23H24N2O8 > (7743) 456.452239990234 > (7743) > (7743) 97 > (7743) G > (7743) 9 > (7743) MyriaScreenII > (7743) http://myriascreen.com/ > (7743) c12C34C5C(C6C(=O)C(N(C3C6)CC4)=O)C(CC(N5c1cc(OC)c(c2)OC)=O)OCC(O)=O > (7743) 2-(4,5-dimethoxy-9,14,15-trioxo-8,16-diazahexacyclo[11.5.2.1<1,8>.0<2,7>.0<12, 21>.0<16,19>]henicosa-2,4,6-trien-11-yloxy)acetic acid > (7743) 10 > (7743) 4 > (7743) 6 > (7743) -3.82467889785767 > (7743) 0.056258175522089 > (7743) 8 > (7743) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 1.5300 0.0700 0.0000 C 0 0 0 0 0 0 0.6100 -0.3400 0.0000 N 0 0 0 0 0 0 0.7000 -1.3200 0.0000 C 0 0 0 0 0 0 1.6800 -1.5500 0.0000 C 0 0 0 0 0 0 2.1900 -0.6900 0.0000 C 0 0 0 0 0 0 -0.0500 -1.9800 0.0000 C 0 0 0 0 0 0 -0.5400 -2.8600 0.0000 C 0 0 0 0 0 0 -1.2900 -3.5200 0.0000 C 0 0 0 0 0 0 -1.1000 -4.5000 0.0000 O 0 0 0 0 0 0 -2.2400 -3.2000 0.0000 O 0 0 0 0 0 0 -0.2500 0.1800 0.0000 C 0 0 0 0 0 0 -1.1200 -0.3100 0.0000 C 0 0 0 0 0 0 -0.2400 1.1800 0.0000 C 0 0 0 0 0 0 1.7400 1.0400 0.0000 C 0 0 0 0 0 0 1.0000 1.7100 0.0000 C 0 0 0 0 0 0 1.2100 2.6900 0.0000 C 0 0 0 0 0 0 2.1600 3.0000 0.0000 C 0 0 0 0 0 0 2.9000 2.3200 0.0000 C 0 0 0 0 0 0 2.6900 1.3500 0.0000 C 0 0 0 0 0 0 2.3700 3.9700 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 11 12 1 0 11 13 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (7744) ST070997 > (7744) C16H18ClNO2 > (7744) 291.777160644531 > (7744) > (7744) 97 > (7744) H > (7744) 9 > (7744) MyriaScreenII > (7744) http://myriascreen.com/ > (7744) c1(n(c(CCC(O)=O)cc1)C(C)C)c1ccc(Cl)cc1 > (7744) 3-[5-(4-chlorophenyl)-1-(methylethyl)pyrrol-2-yl]propanoic acid > (7744) 3 > (7744) 4 > (7744) 5 > (7744) -4.90661478042603 > (7744) 5.67158317565918 > (7744) 2 > (7744) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.2000 0.8400 0.0000 C 0 0 0 0 0 0 1.0500 0.3500 0.0000 N 0 0 0 0 0 0 1.7900 1.0100 0.0000 C 0 0 0 0 0 0 1.3700 1.9000 0.0000 N 0 0 0 0 0 0 0.3900 1.7900 0.0000 N 0 0 0 0 0 0 2.8000 0.8400 0.0000 S 0 0 0 0 0 0 3.4100 1.6000 0.0000 C 0 0 0 0 0 0 4.4000 1.4400 0.0000 C 0 0 0 0 0 0 5.0300 2.2200 0.0000 O 0 0 0 0 0 0 4.7700 0.5000 0.0000 O 0 0 0 0 0 0 1.1600 -0.6700 0.0000 C 0 0 0 0 0 0 0.3500 -1.2400 0.0000 C 0 0 0 0 0 0 -0.6700 0.3300 0.0000 C 0 0 0 0 0 0 -1.5400 0.8200 0.0000 O 0 0 0 0 0 0 -2.4300 0.3100 0.0000 C 0 0 0 0 0 0 -3.2800 0.8200 0.0000 C 0 0 0 0 0 0 -4.1500 0.3100 0.0000 C 0 0 0 0 0 0 -4.1500 -0.6900 0.0000 C 0 0 0 0 0 0 -3.2800 -1.2000 0.0000 C 0 0 0 0 0 0 -2.4300 -0.6900 0.0000 C 0 0 0 0 0 0 -5.0300 -1.2000 0.0000 C 0 0 0 0 0 0 -5.0300 -2.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 11 12 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 21 22 1 0 M END > (7745) ST071033 > (7745) C15H19N3O3S > (7745) 321.400268554688 > (7745) > (7745) 97 > (7745) A > (7745) 10 > (7745) MyriaScreenII > (7745) http://myriascreen.com/ > (7745) c1(n(c(SCC(O)=O)nn1)CC)COc1ccc(CC)cc1 > (7745) 2-{4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-ylthio}acetic acid > (7745) 6 > (7745) 4 > (7745) 7 > (7745) -4.34236192703247 > (7745) 3.56955575942993 > (7745) 3 > (7745) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.2100 -0.7300 0.0000 C 0 0 0 0 0 0 -1.3400 -0.2200 0.0000 N 0 0 0 0 0 0 -0.4800 -0.7200 0.0000 C 0 0 0 0 0 0 0.3800 -0.2200 0.0000 C 0 0 0 0 0 0 0.3900 0.7700 0.0000 N 0 0 0 0 0 0 -0.4800 1.2700 0.0000 C 0 0 0 0 0 0 -1.3500 0.7800 0.0000 C 0 0 0 0 0 0 1.2500 1.2700 0.0000 C 0 0 0 0 0 0 2.1200 0.7700 0.0000 C 0 0 0 0 0 0 2.9800 1.2700 0.0000 C 0 0 0 0 0 0 3.9400 1.0100 0.0000 O 0 0 0 0 0 0 2.7200 2.2300 0.0000 O 0 0 0 0 0 0 -3.0800 -0.2400 0.0000 C 0 0 0 0 0 0 -3.9400 -0.7600 0.0000 C 0 0 0 0 0 0 -3.9300 -1.7600 0.0000 C 0 0 0 0 0 0 -3.0500 -2.2400 0.0000 C 0 0 0 0 0 0 -2.1900 -1.7300 0.0000 C 0 0 0 0 0 0 -3.1000 0.7600 0.0000 O 0 0 0 0 0 0 -2.2400 1.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 17 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 M END > (7746) ST071057 > (7746) C14H20N2O3 > (7746) 264.324493408203 > (7746) 2 HCl > (7746) 97 > (7746) B > (7746) 10 > (7746) MyriaScreenII > (7746) http://myriascreen.com/ > (7746) c1(N2CCN(CCC(O)=O)CC2)c(cccc1)OC > (7746) 3-[4-(2-methoxyphenyl)piperazinyl]propanoic acid > (7746) 5 > (7746) 4 > (7746) 4 > (7746) -3.60564470291138 > (7746) 1.68563723564148 > (7746) 3 > (7746) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.5100 -1.9700 0.0000 C 0 0 0 0 0 0 -0.5100 -0.9600 0.0000 C 0 0 0 0 0 0 0.3200 -0.4800 0.0000 C 0 0 0 0 0 0 1.1800 -0.9600 0.0000 C 0 0 0 0 0 0 1.1800 -1.9700 0.0000 C 0 0 0 0 0 0 2.0800 -2.5100 0.0000 N 0 0 0 0 0 0 0.3200 -2.4600 0.0000 O 0 0 0 0 0 0 2.0800 -0.3800 0.0000 C 0 0 0 0 0 0 2.9200 0.1400 0.0000 N 0 0 0 0 0 0 0.3200 0.5300 0.0000 C 0 0 0 0 0 0 1.1800 1.0100 0.0000 C 0 0 0 0 0 0 1.2200 1.9800 0.0000 C 0 0 0 0 0 0 0.3200 2.5100 0.0000 C 0 0 0 0 0 0 -0.5100 2.0300 0.0000 C 0 0 0 0 0 0 -0.5100 1.0100 0.0000 C 0 0 0 0 0 0 2.1800 2.4600 0.0000 O 0 0 0 0 0 0 2.9900 1.8800 0.0000 C 0 0 0 0 0 0 -1.4500 -0.6700 0.0000 C 0 0 0 0 0 0 -1.7400 0.2900 0.0000 C 0 0 0 0 0 0 -2.7000 0.5300 0.0000 C 0 0 0 0 0 0 -2.9900 1.4900 0.0000 C 0 0 0 0 0 0 -2.0300 -1.4900 0.0000 N 0 0 0 0 0 0 -1.4500 -2.2600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 23 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 16 17 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 1 0 22 23 1 0 M END > (7747) ST071132 > (7747) C17H18N4O2 > (7747) 310.355682373047 > (7747) > (7747) 97 > (7747) C > (7747) 10 > (7747) MyriaScreenII > (7747) http://myriascreen.com/ > (7747) c12c(C(c3cc(OC)ccc3)C(=C(O1)N)C#N)c(CCC)n[nH]2 > (7747) 6-amino-4-(3-methoxyphenyl)-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile > (7747) 6 > (7747) 4 > (7747) 4 > (7747) -4.01628446578979 > (7747) 2.81037020683289 > (7747) 2 > (7747) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -0.4200 -1.7500 0.0000 C 0 0 0 0 0 0 0.4400 -1.2300 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -2.7600 0.0000 C 0 0 0 0 0 0 2.1600 -3.2400 0.0000 N 0 0 0 0 0 0 0.4400 -3.2400 0.0000 O 0 0 0 0 0 0 -0.4200 -2.7600 0.0000 C 0 0 0 0 0 0 -1.2700 -3.2700 0.0000 C 0 0 0 0 0 0 2.1600 -1.2300 0.0000 C 0 0 0 0 0 0 3.0200 -0.7000 0.0000 N 0 0 0 0 0 0 0.4400 -0.2200 0.0000 C 0 0 0 0 0 0 -0.4200 0.2600 0.0000 C 0 0 0 0 0 0 -0.4200 1.2600 0.0000 C 0 0 0 0 0 0 0.4400 1.7400 0.0000 C 0 0 0 0 0 0 1.3000 1.2600 0.0000 C 0 0 0 0 0 0 1.3000 0.2600 0.0000 C 0 0 0 0 0 0 0.4400 2.7600 0.0000 O 0 0 0 0 0 0 1.3500 3.2700 0.0000 C 0 0 0 0 0 0 2.2400 2.8100 0.0000 C 0 0 0 0 0 0 -1.2800 -1.2800 0.0000 C 0 0 0 0 0 0 -2.1600 -1.7900 0.0000 O 0 0 0 0 0 0 -1.2800 -0.2700 0.0000 O 0 0 0 0 0 0 -2.1600 0.2400 0.0000 C 0 0 0 0 0 0 -3.0200 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1800 1.2300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 20 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 3 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 18 19 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 M END > (7748) ST071143 > (7748) C19H22N2O4 > (7748) 342.394744873047 > (7748) > (7748) 97 > (7748) D > (7748) 10 > (7748) MyriaScreenII > (7748) http://myriascreen.com/ > (7748) C=1(C(C(C#N)=C(OC1C)N)c1ccc(cc1)OCC)C(OC(C)C)=O > (7748) methylethyl 6-amino-5-cyano-4-(4-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate > (7748) 6 > (7748) 4 > (7748) 4 > (7748) -4.53139638900757 > (7748) 3.57220005989075 > (7748) 4 > (7748) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 1.0500 -0.8700 0.0000 C 0 0 0 0 0 0 1.0500 -1.8500 0.0000 C 0 0 0 0 0 0 1.8800 -2.3500 0.0000 N 0 0 0 0 0 0 0.2200 -2.3500 0.0000 O 0 0 0 0 0 0 -0.6200 -1.8500 0.0000 C 0 0 0 0 0 0 -0.6200 -0.8700 0.0000 C 0 0 0 0 0 0 0.2200 -0.4100 0.0000 C 0 0 0 0 0 0 0.2300 1.0100 0.0000 C 0 0 0 0 0 0 1.1000 1.4900 0.0000 C 0 0 0 0 0 0 1.1000 2.4600 0.0000 C 0 0 0 0 0 0 0.2600 2.9400 0.0000 C 0 0 0 0 0 0 -0.5700 2.4600 0.0000 C 0 0 0 0 0 0 -0.5700 1.4900 0.0000 C 0 0 0 0 0 0 1.9900 1.4900 0.0000 F 0 0 0 0 0 0 -1.4500 -0.4100 0.0000 C 0 0 0 0 0 0 -2.2900 -0.8700 0.0000 C 0 0 0 0 0 0 -2.2900 -1.8500 0.0000 C 0 0 0 0 0 0 -1.4500 -2.3500 0.0000 C 0 0 0 0 0 0 -3.5000 -2.2800 0.0000 C 0 0 0 0 0 0 -2.9800 -2.9400 0.0000 C 0 0 0 0 0 0 -1.4500 0.5600 0.0000 O 0 0 0 0 0 0 1.8500 -0.3900 0.0000 C 0 0 0 0 0 0 1.8400 0.5600 0.0000 O 0 0 0 0 0 0 2.6400 1.0600 0.0000 C 0 0 0 0 0 0 2.6300 -0.8100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 22 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 18 1 0 6 7 1 0 6 15 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 22 23 1 0 22 25 2 0 23 24 1 0 M END > (7749) ST071154 > (7749) C19H20FNO4 > (7749) 345.370544433594 > (7749) > (7749) 97 > (7749) E > (7749) 10 > (7749) MyriaScreenII > (7749) http://myriascreen.com/ > (7749) C1(=C(OC2=C(C1c1c(F)cccc1)C(CC(C)(C)C2)=O)N)C(=O)OC > (7749) methyl 2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-4H-6,7,8-trihydrochromene -3-carboxylate > (7749) 5 > (7749) 4 > (7749) 3 > (7749) -4.51557207107544 > (7749) 3.65603804588318 > (7749) 4 > (7749) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.4500 -1.1900 0.0000 C 0 0 0 0 0 0 0.4500 -2.1900 0.0000 C 0 0 0 0 0 0 1.3000 -2.7100 0.0000 N 0 0 0 0 0 0 -0.4000 -2.7100 0.0000 O 0 0 0 0 0 0 -1.2600 -2.1900 0.0000 C 0 0 0 0 0 0 -1.2600 -1.1900 0.0000 C 0 0 0 0 0 0 -0.4000 -0.7200 0.0000 C 0 0 0 0 0 0 -0.3900 0.7400 0.0000 C 0 0 0 0 0 0 0.5000 1.2300 0.0000 C 0 0 0 0 0 0 0.5000 2.2200 0.0000 C 0 0 0 0 0 0 -0.3600 2.7100 0.0000 C 0 0 0 0 0 0 -1.2100 2.2200 0.0000 C 0 0 0 0 0 0 -1.2100 1.2300 0.0000 C 0 0 0 0 0 0 1.4200 1.2300 0.0000 F 0 0 0 0 0 0 -2.1100 -0.7200 0.0000 C 0 0 0 0 0 0 -2.9700 -1.1900 0.0000 C 0 0 0 0 0 0 -2.9700 -2.1900 0.0000 C 0 0 0 0 0 0 -2.1100 -2.7100 0.0000 C 0 0 0 0 0 0 -2.1100 0.2800 0.0000 O 0 0 0 0 0 0 1.2700 -0.7000 0.0000 C 0 0 0 0 0 0 2.1300 -1.1800 0.0000 O 0 0 0 0 0 0 2.9700 -0.7000 0.0000 C 0 0 0 0 0 0 1.2700 0.2000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 20 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 18 1 0 6 7 1 0 6 15 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 1 0 20 21 1 0 20 23 2 0 21 22 1 0 M END > (7750) ST071155 > (7750) C17H16FNO4 > (7750) 317.316772460938 > (7750) > (7750) 97 > (7750) F > (7750) 10 > (7750) MyriaScreenII > (7750) http://myriascreen.com/ > (7750) C1(=C(OC2=C(C1c1c(F)cccc1)C(=O)CCC2)N)C(=O)OC > (7750) methyl 2-amino-4-(2-fluorophenyl)-5-oxo-4H-6,7,8-trihydrochromene-3-carboxylat e > (7750) 5 > (7750) 4 > (7750) 3 > (7750) -4.05399036407471 > (7750) 2.6623055934906 > (7750) 4 > (7750) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.8800 -0.8400 0.0000 C 0 0 0 0 0 0 0.8800 -1.8400 0.0000 C 0 0 0 0 0 0 1.7400 -2.3200 0.0000 N 0 0 0 0 0 0 0.0200 -2.3200 0.0000 O 0 0 0 0 0 0 -0.8500 -1.8400 0.0000 C 0 0 0 0 0 0 -0.8500 -0.8400 0.0000 C 0 0 0 0 0 0 0.0200 -0.3100 0.0000 C 0 0 0 0 0 0 0.0200 0.6900 0.0000 C 0 0 0 0 0 0 0.8800 1.1700 0.0000 C 0 0 0 0 0 0 0.8800 2.1800 0.0000 C 0 0 0 0 0 0 0.0200 2.6600 0.0000 C 0 0 0 0 0 0 -0.8500 2.1800 0.0000 C 0 0 0 0 0 0 -0.8500 1.1700 0.0000 C 0 0 0 0 0 0 1.7400 2.7100 0.0000 F 0 0 0 0 0 0 -1.7100 -0.3100 0.0000 C 0 0 0 0 0 0 -2.5700 -0.8400 0.0000 C 0 0 0 0 0 0 -2.5700 -1.8400 0.0000 C 0 0 0 0 0 0 -1.7100 -2.3200 0.0000 C 0 0 0 0 0 0 -3.0800 -2.7100 0.0000 C 0 0 0 0 0 0 -3.5000 -2.2300 0.0000 C 0 0 0 0 0 0 -1.7100 0.6900 0.0000 O 0 0 0 0 0 0 1.7400 -0.3100 0.0000 C 0 0 0 0 0 0 1.7200 0.7000 0.0000 O 0 0 0 0 0 0 2.5400 1.2500 0.0000 C 0 0 0 0 0 0 2.6400 -0.7700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 22 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 18 1 0 6 7 1 0 6 15 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 22 23 1 0 22 25 2 0 23 24 1 0 M END > (7751) ST071156 > (7751) C19H20FNO4 > (7751) 345.370544433594 > (7751) > (7751) 97 > (7751) G > (7751) 10 > (7751) MyriaScreenII > (7751) http://myriascreen.com/ > (7751) C1(=C(OC2=C(C1c1cc(F)ccc1)C(CC(C)(C)C2)=O)N)C(=O)OC > (7751) methyl 2-amino-4-(3-fluorophenyl)-7,7-dimethyl-5-oxo-4H-6,7,8-trihydrochromene -3-carboxylate > (7751) 5 > (7751) 4 > (7751) 3 > (7751) -4.49262666702271 > (7751) 3.57416796684265 > (7751) 4 > (7751) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.4200 -1.0300 0.0000 C 0 0 0 0 0 0 0.4200 -2.0400 0.0000 C 0 0 0 0 0 0 1.2800 -2.5200 0.0000 N 0 0 0 0 0 0 -0.4500 -2.5200 0.0000 O 0 0 0 0 0 0 -1.3100 -2.0400 0.0000 C 0 0 0 0 0 0 -1.3100 -1.0300 0.0000 C 0 0 0 0 0 0 -0.4500 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4500 0.5000 0.0000 C 0 0 0 0 0 0 0.4200 0.9800 0.0000 C 0 0 0 0 0 0 0.4200 1.9900 0.0000 C 0 0 0 0 0 0 -0.4500 2.4700 0.0000 C 0 0 0 0 0 0 -1.3100 1.9900 0.0000 C 0 0 0 0 0 0 -1.3100 0.9800 0.0000 C 0 0 0 0 0 0 1.2800 2.5200 0.0000 F 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0400 -1.0300 0.0000 C 0 0 0 0 0 0 -3.0400 -2.0400 0.0000 C 0 0 0 0 0 0 -2.1700 -2.5200 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 O 0 0 0 0 0 0 1.2800 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -0.9800 0.0000 O 0 0 0 0 0 0 3.0400 -0.5000 0.0000 C 0 0 0 0 0 0 1.2800 0.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 20 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 18 1 0 6 7 1 0 6 15 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 1 0 20 21 1 0 20 23 2 0 21 22 1 0 M END > (7752) ST071157 > (7752) C17H16FNO4 > (7752) 317.316772460938 > (7752) > (7752) 97 > (7752) H > (7752) 10 > (7752) MyriaScreenII > (7752) http://myriascreen.com/ > (7752) C1(=C(OC2=C(C1c1cc(F)ccc1)C(=O)CCC2)N)C(=O)OC > (7752) methyl 2-amino-4-(3-fluorophenyl)-5-oxo-4H-6,7,8-trihydrochromene-3-carboxylat e > (7752) 5 > (7752) 4 > (7752) 3 > (7752) -4.03105449676514 > (7752) 2.58044457435608 > (7752) 4 > (7752) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 1.3300 -0.8200 0.0000 C 0 0 0 0 0 0 0.4600 -0.2900 0.0000 C 0 0 0 0 0 0 -0.4000 -0.8200 0.0000 C 0 0 0 0 0 0 -0.4000 -1.8300 0.0000 C 0 0 0 0 0 0 -1.2700 -2.3100 0.0000 C 0 0 0 0 0 0 -2.1300 -1.8300 0.0000 C 0 0 0 0 0 0 -2.1300 -0.8200 0.0000 C 0 0 0 0 0 0 -1.2700 -0.2900 0.0000 C 0 0 0 0 0 0 -1.2700 0.7200 0.0000 O 0 0 0 0 0 0 -3.0600 -2.2100 0.0000 C 0 0 0 0 0 0 -2.6400 -2.6900 0.0000 C 0 0 0 0 0 0 0.4600 -2.3100 0.0000 O 0 0 0 0 0 0 1.3300 -1.8300 0.0000 C 0 0 0 0 0 0 2.1900 -2.3100 0.0000 N 0 0 0 0 0 0 0.4600 0.7200 0.0000 C 0 0 0 0 0 0 1.3300 1.2000 0.0000 C 0 0 0 0 0 0 1.3300 2.2100 0.0000 C 0 0 0 0 0 0 0.4600 2.6900 0.0000 C 0 0 0 0 0 0 -0.4000 2.2100 0.0000 C 0 0 0 0 0 0 -0.4000 1.2000 0.0000 C 0 0 0 0 0 0 2.1800 0.6900 0.0000 Cl 0 0 0 0 0 0 2.1900 -0.3400 0.0000 C 0 0 0 0 0 0 3.0600 0.1400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 22 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 1 0 6 10 1 0 6 11 1 0 7 8 1 0 8 9 2 0 12 13 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 21 1 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 3 0 M END > (7753) ST071159 > (7753) C18H17ClN2O2 > (7753) 328.797973632813 > (7753) > (7753) 97 > (7753) A > (7753) 11 > (7753) MyriaScreenII > (7753) http://myriascreen.com/ > (7753) C=1(C(C=2C(CC(CC2OC1N)(C)C)=O)c1c(Cl)cccc1)C#N > (7753) 2-amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-4H-6,7,8-trihydrochromene-3-carb onitrile > (7753) 4 > (7753) 4 > (7753) 1 > (7753) -4.49788618087769 > (7753) 3.78150629997253 > (7753) 2 > (7753) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.7000 0.0000 C 0 0 0 0 0 0 0.4300 -1.2200 0.0000 C 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 1.2600 -2.7100 0.0000 C 0 0 0 0 0 0 2.1300 -3.2400 0.0000 N 0 0 0 0 0 0 0.4300 -3.1900 0.0000 O 0 0 0 0 0 0 -0.4200 -2.6600 0.0000 C 0 0 0 0 0 0 -1.3900 -3.1400 0.0000 C 0 0 0 0 0 0 2.1600 -1.2200 0.0000 C 0 0 0 0 0 0 3.0200 -0.7000 0.0000 N 0 0 0 0 0 0 0.4300 -0.2200 0.0000 C 0 0 0 0 0 0 1.3300 0.2500 0.0000 C 0 0 0 0 0 0 1.3300 1.2200 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2700 0.0000 C 0 0 0 0 0 0 -0.4300 0.2600 0.0000 C 0 0 0 0 0 0 0.4300 2.7400 0.0000 O 0 0 0 0 0 0 -0.4200 3.2400 0.0000 C 0 0 0 0 0 0 -1.3300 -1.1800 0.0000 C 0 0 0 0 0 0 -2.1600 -1.7000 0.0000 O 0 0 0 0 0 0 -3.0200 -1.1600 0.0000 C 0 0 0 0 0 0 -1.3300 -0.2200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 19 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 3 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 19 20 1 0 19 22 2 0 20 21 1 0 M END > (7754) ST071162 > (7754) C16H16N2O4 > (7754) 300.314117431641 > (7754) > (7754) 97 > (7754) B > (7754) 11 > (7754) MyriaScreenII > (7754) http://myriascreen.com/ > (7754) C=1(C(C(C#N)=C(OC1C)N)c1ccc(cc1)OC)C(=O)OC > (7754) methyl 6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate > (7754) 6 > (7754) 4 > (7754) 2 > (7754) -3.83255839347839 > (7754) 2.0613796710968 > (7754) 4 > (7754) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.4500 -1.4700 0.0000 C 0 0 0 0 0 0 0.4100 -0.9700 0.0000 C 0 0 0 0 0 0 1.2800 -1.4700 0.0000 C 0 0 0 0 0 0 1.2800 -2.4600 0.0000 C 0 0 0 0 0 0 2.1400 -3.0100 0.0000 N 0 0 0 0 0 0 0.4100 -2.9600 0.0000 O 0 0 0 0 0 0 -0.4500 -2.4600 0.0000 C 0 0 0 0 0 0 -1.3100 -3.0100 0.0000 C 0 0 0 0 0 0 2.1400 -0.9700 0.0000 C 0 0 0 0 0 0 3.0400 -0.4700 0.0000 N 0 0 0 0 0 0 0.4100 0.0200 0.0000 C 0 0 0 0 0 0 1.2800 0.5200 0.0000 C 0 0 0 0 0 0 1.2800 1.5200 0.0000 C 0 0 0 0 0 0 0.4100 2.0200 0.0000 C 0 0 0 0 0 0 -0.4500 1.5200 0.0000 C 0 0 0 0 0 0 -0.4500 0.5200 0.0000 C 0 0 0 0 0 0 0.4100 3.0100 0.0000 Cl 0 0 0 0 0 0 -1.3100 -0.9700 0.0000 C 0 0 0 0 0 0 -2.1700 -1.4700 0.0000 O 0 0 0 0 0 0 -3.0400 -0.9700 0.0000 C 0 0 0 0 0 0 -1.3100 0.0200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 18 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 3 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 18 19 1 0 18 21 2 0 19 20 1 0 M END > (7755) ST071167 > (7755) C15H13ClN2O3 > (7755) 304.732604980469 > (7755) > (7755) 97 > (7755) C > (7755) 11 > (7755) MyriaScreenII > (7755) http://myriascreen.com/ > (7755) C=1(C(C(C#N)=C(OC1C)N)c1ccc(cc1)Cl)C(=O)OC > (7755) methyl 6-amino-4-(4-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate > (7755) 5 > (7755) 4 > (7755) 2 > (7755) -3.98904466629028 > (7755) 2.69743633270264 > (7755) 3 > (7755) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 0.8600 -1.2400 0.0000 C 0 0 0 0 0 0 1.7400 -1.7500 0.0000 N 0 0 0 0 0 0 0.0000 -1.7500 0.0000 O 0 0 0 0 0 0 -0.8600 -1.2400 0.0000 C 0 0 0 0 0 0 -1.7400 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7400 -2.7700 0.0000 O 0 0 0 0 0 0 -2.6100 -3.2500 0.0000 C 0 0 0 0 0 0 1.7400 0.2500 0.0000 C 0 0 0 0 0 0 2.6100 0.7600 0.0000 N 0 0 0 0 0 0 0.0000 1.2400 0.0000 C 0 0 0 0 0 0 -0.8600 1.7500 0.0000 C 0 0 0 0 0 0 -0.8600 2.7400 0.0000 C 0 0 0 0 0 0 0.0000 3.2500 0.0000 C 0 0 0 0 0 0 0.8600 2.7400 0.0000 C 0 0 0 0 0 0 0.8600 1.7500 0.0000 C 0 0 0 0 0 0 -1.7400 0.2500 0.0000 C 0 0 0 0 0 0 -1.7400 1.2400 0.0000 O 0 0 0 0 0 0 -2.6100 1.7500 0.0000 C 0 0 0 0 0 0 -2.6100 -0.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 19 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 3 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 1 0 19 22 2 0 20 21 1 0 M END > (7756) ST071179 > (7756) C16H16N2O4 > (7756) 300.314117431641 > (7756) > (7756) 97 > (7756) D > (7756) 11 > (7756) MyriaScreenII > (7756) http://myriascreen.com/ > (7756) C=1(C(C(C#N)=C(OC1COC)N)c1ccccc1)C(=O)OC > (7756) methyl 6-amino-5-cyano-2-(methoxymethyl)-4-phenyl-4H-pyran-3-carboxylate > (7756) 6 > (7756) 4 > (7756) 4 > (7756) -3.61837124824524 > (7756) 1.26974785327911 > (7756) 4 > (7756) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.8900 -1.0000 0.0000 C 0 0 0 0 0 0 0.0100 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7400 -2.5100 0.0000 C 0 0 0 0 0 0 -2.6400 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6400 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7400 -0.4800 0.0000 C 0 0 0 0 0 0 -1.7400 0.3300 0.0000 O 0 0 0 0 0 0 0.0100 -2.5100 0.0000 O 0 0 0 0 0 0 0.8900 -2.0000 0.0000 C 0 0 0 0 0 0 1.7900 -2.5300 0.0000 N 0 0 0 0 0 0 0.0100 0.5200 0.0000 C 0 0 0 0 0 0 0.8700 1.0100 0.0000 C 0 0 0 0 0 0 0.8700 2.0100 0.0000 C 0 0 0 0 0 0 0.0100 2.5300 0.0000 C 0 0 0 0 0 0 -0.8500 2.0200 0.0000 C 0 0 0 0 0 0 -0.8500 1.0200 0.0000 C 0 0 0 0 0 0 1.7400 2.4900 0.0000 Cl 0 0 0 0 0 0 1.7600 -0.5200 0.0000 C 0 0 0 0 0 0 2.6400 -0.0400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 20 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 20 21 3 0 M END > (7757) ST071277 > (7757) C16H13ClN2O2 > (7757) 300.744201660156 > (7757) > (7757) 97 > (7757) E > (7757) 11 > (7757) MyriaScreenII > (7757) http://myriascreen.com/ > (7757) C=1(C(C=2C(=O)CCCC2OC1N)c1cc(Cl)ccc1)C#N > (7757) 2-amino-4-(3-chlorophenyl)-5-oxo-4H-6,7,8-trihydrochromene-3-carbonitrile > (7757) 4 > (7757) 4 > (7757) 1 > (7757) -4.01363039016724 > (7757) 2.70965528488159 > (7757) 2 > (7757) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.8500 -0.9800 0.0000 C 0 0 0 0 0 0 -0.0100 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8800 -0.9800 0.0000 C 0 0 0 0 0 0 -0.8800 -1.9800 0.0000 C 0 0 0 0 0 0 -1.7400 -2.4800 0.0000 C 0 0 0 0 0 0 -2.6000 -1.9800 0.0000 C 0 0 0 0 0 0 -2.6000 -0.9800 0.0000 C 0 0 0 0 0 0 -1.7400 -0.4800 0.0000 C 0 0 0 0 0 0 -1.7400 0.5200 0.0000 O 0 0 0 0 0 0 -0.0100 -2.4800 0.0000 O 0 0 0 0 0 0 0.8500 -1.9800 0.0000 C 0 0 0 0 0 0 1.7200 -2.5100 0.0000 N 0 0 0 0 0 0 -0.0100 0.5200 0.0000 C 0 0 0 0 0 0 0.8500 1.0100 0.0000 C 0 0 0 0 0 0 0.8500 2.0100 0.0000 C 0 0 0 0 0 0 -0.0100 2.5100 0.0000 C 0 0 0 0 0 0 -0.8800 2.0100 0.0000 C 0 0 0 0 0 0 -0.8800 1.0100 0.0000 C 0 0 0 0 0 0 1.7400 2.4800 0.0000 O 0 0 0 0 0 0 2.6000 1.9800 0.0000 C 0 0 0 0 0 0 1.7200 -0.4500 0.0000 C 0 0 0 0 0 0 2.5800 0.0800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 21 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 19 20 1 0 21 22 3 0 M END > (7758) ST071286 > (7758) C17H16N2O3 > (7758) 296.325714111328 > (7758) > (7758) 97 > (7758) F > (7758) 11 > (7758) MyriaScreenII > (7758) http://myriascreen.com/ > (7758) C=1(C(C=2C(=O)CCCC2OC1N)c1cc(OC)ccc1)C#N > (7758) 2-amino-4-(3-methoxyphenyl)-5-oxo-4H-6,7,8-trihydrochromene-3-carbonitrile > (7758) 5 > (7758) 4 > (7758) 2 > (7758) -3.85986089706421 > (7758) 2.08474135398865 > (7758) 3 > (7758) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 1.1000 -0.8000 0.0000 C 0 0 0 0 0 0 0.8200 0.1600 0.0000 C 0 0 0 0 0 0 -0.1800 0.1600 0.0000 C 0 0 0 0 0 0 -0.5200 -0.7700 0.0000 C 0 0 0 0 0 0 -1.5000 -1.0200 0.0000 N 0 0 0 0 0 0 -2.1900 -0.2900 0.0000 C 0 0 0 0 0 0 -1.9100 0.6700 0.0000 C 0 0 0 0 0 0 -2.6000 1.3900 0.0000 C 0 0 0 0 0 0 -3.5800 1.1300 0.0000 C 0 0 0 0 0 0 -3.8500 0.1700 0.0000 C 0 0 0 0 0 0 -3.1600 -0.5300 0.0000 C 0 0 0 0 0 0 -4.8100 -0.1000 0.0000 Cl 0 0 0 0 0 0 0.2800 -1.3700 0.0000 S 0 0 0 0 0 0 -0.7600 1.0000 0.0000 C 0 0 0 0 0 0 -1.3300 1.8100 0.0000 N 0 0 0 0 0 0 1.4200 0.9400 0.0000 N 0 0 0 0 0 0 2.0900 -1.0200 0.0000 C 0 0 0 0 0 0 2.3600 -1.9800 0.0000 C 0 0 0 0 0 0 3.3400 -2.1900 0.0000 C 0 0 0 0 0 0 3.6800 -3.1500 0.0000 C 0 0 0 0 0 0 3.0100 -3.9000 0.0000 C 0 0 0 0 0 0 2.0200 -3.6800 0.0000 C 0 0 0 0 0 0 1.7200 -2.7500 0.0000 C 0 0 0 0 0 0 3.3200 -4.8500 0.0000 F 0 0 0 0 0 0 2.7500 -0.3100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 13 1 0 1 17 1 0 2 3 1 0 2 16 1 0 3 4 2 0 3 14 1 0 4 5 1 0 4 13 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 14 15 3 0 17 18 1 0 17 25 2 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 M END > (7759) ST071295 > (7759) C18H11ClFN3OS > (7759) 371.822052001953 > (7759) > (7759) 97 > (7759) G > (7759) 11 > (7759) MyriaScreenII > (7759) http://myriascreen.com/ > (7759) c1(sc(Nc2cc(Cl)ccc2)c(c1N)C#N)C(c1ccc(cc1)F)=O > (7759) 4-amino-2-[(3-chlorophenyl)amino]-5-[(4-fluorophenyl)carbonyl]thiophene-3-carb onitrile > (7759) 4 > (7759) 4 > (7759) 1 > (7759) -4.44142532348633 > (7759) 3.43861651420593 > (7759) 1 > (7759) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.3700 -2.5700 0.0000 C 0 0 0 0 0 0 -1.3700 -1.5700 0.0000 C 0 0 0 0 0 0 -2.2300 -1.0700 0.0000 C 0 0 0 0 0 0 -2.2300 -0.0700 0.0000 O 0 0 0 0 0 0 -3.1000 -1.5700 0.0000 O 0 0 0 0 0 0 -3.9600 -1.0700 0.0000 C 0 0 0 0 0 0 -0.5000 -1.0700 0.0000 C 0 0 0 0 0 0 0.3700 -1.5700 0.0000 C 0 0 0 0 0 0 0.3700 -2.5700 0.0000 C 0 0 0 0 0 0 1.2300 -3.0700 0.0000 C 0 0 0 0 0 0 2.1000 -2.5700 0.0000 C 0 0 0 0 0 0 2.6000 -3.4300 0.0000 C 0 0 0 0 0 0 3.1000 -2.5700 0.0000 C 0 0 0 0 0 0 2.1000 -1.5700 0.0000 C 0 0 0 0 0 0 1.2300 -1.0700 0.0000 C 0 0 0 0 0 0 1.2300 -0.0700 0.0000 O 0 0 0 0 0 0 -0.5000 -3.0700 0.0000 N 0 0 0 0 0 0 -0.5000 -0.0700 0.0000 C 0 0 0 0 0 0 -1.3700 0.4300 0.0000 C 0 0 0 0 0 0 -1.3700 1.4300 0.0000 C 0 0 0 0 0 0 -0.5000 1.9300 0.0000 C 0 0 0 0 0 0 0.3700 1.4300 0.0000 C 0 0 0 0 0 0 0.3700 0.4300 0.0000 C 0 0 0 0 0 0 -0.5000 2.9300 0.0000 O 0 0 0 0 0 0 -1.3700 3.4300 0.0000 C 0 0 0 0 0 0 -2.2300 -3.0700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 17 1 0 1 26 1 0 2 3 1 0 2 7 1 0 3 4 2 0 3 5 1 0 5 6 1 0 7 8 1 0 7 18 1 0 8 9 2 0 8 15 1 0 9 10 1 0 9 17 1 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 14 15 1 0 15 16 2 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 24 25 1 0 M END > (7760) ST071332 > (7760) C21H25NO4 > (7760) 355.433837890625 > (7760) > (7760) 97 > (7760) H > (7760) 11 > (7760) MyriaScreenII > (7760) http://myriascreen.com/ > (7760) C1(=C(C(OC)=O)C(C2=C(N1)CC(CC2=O)(C)C)c1ccc(cc1)OC)C > (7760) methyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline -3-carboxylate > (7760) 5 > (7760) 4 > (7760) 2 > (7760) -4.97468614578247 > (7760) 4.60279273986816 > (7760) 4 > (7760) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 O 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 3.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 Cl 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 O 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 2.1700 -3.2500 0.0000 C 0 0 0 0 0 0 3.0300 -2.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 O 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 N 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 24 25 3 0 M END > (7761) R541974 > (7761) C19H11ClN2O3 > (7761) 350.760711669922 > (7761) > (7761) 98 > (7761) A > (7761) 2 > (7761) MyriaScreenII > (7761) http://myriascreen.com/ > (7761) C1(=C(Oc2c(C1c1ccccc1Cl)c(oc1c2cccc1)=O)N)C#N > (7761) 2-amino-4-(2-chlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile > (7761) 5 > (7761) 4 > (7761) 1 > (7761) -4.55226993560791 > (7761) 3.82390928268433 > (7761) 3 > (7761) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 -1.7300 -3.0000 0.0000 N 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 1 0 20 21 3 0 M END > (7762) R542059 > (7762) C17H16N2O2 > (7762) 280.326324462891 > (7762) > (7762) 98 > (7762) B > (7762) 2 > (7762) MyriaScreenII > (7762) http://myriascreen.com/ > (7762) C1(=C(OC2=C(C1c1ccc(cc1)C)C(CCC2)=O)N)C#N > (7762) 2-amino-4-(4-methylphenyl)-5-oxo-4H-6,7,8-trihydrochromene-3-carbonitrile > (7762) 4 > (7762) 4 > (7762) 0 > (7762) -3.97501182556152 > (7762) 2.57444357872009 > (7762) 2 > (7762) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 -1.7300 -3.0000 0.0000 N 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 1 0 20 21 3 0 M END > (7763) R542172 > (7763) C16H14N2O3 > (7763) 282.298828125 > (7763) > (7763) 98 > (7763) C > (7763) 2 > (7763) MyriaScreenII > (7763) http://myriascreen.com/ > (7763) C1(=C(OC2=C(C1c1ccc(cc1)O)C(CCC2)=O)N)C#N > (7763) 2-amino-4-(4-hydroxyphenyl)-5-oxo-4H-6,7,8-trihydrochromene-3-carbonitrile > (7763) 5 > (7763) 4 > (7763) 1 > (7763) -3.51039052009583 > (7763) 1.60290467739105 > (7763) 3 > (7763) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -1.9400 0.0000 C 0 0 0 0 0 0 0.8400 -2.4300 0.0000 O 0 0 0 0 0 0 1.6800 -1.9400 0.0000 C 0 0 0 0 0 0 1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 C 0 0 0 0 0 0 1.6800 0.9700 0.0000 O 0 0 0 0 0 0 1.6800 1.9400 0.0000 C 0 0 0 0 0 0 0.8400 2.4300 0.0000 C 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 2.5200 -0.4800 0.0000 C 0 0 0 0 0 0 3.3600 -0.9700 0.0000 C 0 0 0 0 0 0 3.3600 -1.9400 0.0000 C 0 0 0 0 0 0 2.5200 -2.4300 0.0000 C 0 0 0 0 0 0 2.5200 0.4900 0.0000 O 0 0 0 0 0 0 -0.8400 -2.4300 0.0000 N 0 0 0 0 0 0 -0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 O 0 0 0 0 0 0 -2.5200 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3600 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 1 0 M END > (7764) R542199 > (7764) C16H17NO5 > (7764) 303.314727783203 > (7764) > (7764) 98 > (7764) D > (7764) 2 > (7764) MyriaScreenII > (7764) http://myriascreen.com/ > (7764) C1(=C(OC2=C(C1c1occc1)C(CCC2)=O)N)C(OCC)=O > (7764) ethyl 2-amino-4-(2-furyl)-5-oxo-4H-6,7,8-trihydrochromene-3-carboxylate > (7764) 6 > (7764) 4 > (7764) 4 > (7764) -3.89027786254883 > (7764) 2.27205085754395 > (7764) 5 > (7764) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 O 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 2.7500 0.0000 C 0 0 0 0 0 0 0.4300 3.2500 0.0000 C 0 0 0 0 0 0 -0.4300 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 -1.7500 0.0000 N 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -2.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -3.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 3 0 16 17 2 0 16 23 1 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (7765) R542202 > (7765) C19H13N3O > (7765) 299.331848144531 > (7765) > (7765) 98 > (7765) E > (7765) 2 > (7765) MyriaScreenII > (7765) http://myriascreen.com/ > (7765) c12c(OC(=C(C1c1ccccc1)C#N)N)c1c(cc2)cccn1 > (7765) 2-amino-4-phenyl-4H-pyrano[3,2-h]quinoline-3-carbonitrile > (7765) 4 > (7765) 4 > (7765) 0 > (7765) -4.34802103042603 > (7765) 3.27637267112732 > (7765) 1 > (7765) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 N 0 0 0 0 0 0 0.0000 -2.5000 0.0000 S 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 1.7300 -2.5000 0.0000 N 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 7 18 1 0 8 9 1 0 8 16 1 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 3 0 M END > (7766) R542369 > (7766) C13H16N4S > (7766) 260.363006591797 > (7766) > (7766) 98 > (7766) F > (7766) 2 > (7766) MyriaScreenII > (7766) http://myriascreen.com/ > (7766) N#CC1=C(N)SC(=C(C1C1CCCCC1)C#N)N > (7766) 2,6-diamino-4-cyclohexyl-4H-thiin-3,5-dicarbonitrile > (7766) 4 > (7766) 4 > (7766) 1 > (7766) -3.6599817276001 > (7766) 2.33147192001343 > (7766) 0 > (7766) 4 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 Cl 0 0 0 0 0 0 1.7300 0.5000 0.0000 Cl 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 1.7300 -2.5000 0.0000 N 0 0 0 0 0 0 -1.7300 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 2 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 7 20 1 0 8 9 1 0 8 18 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 11 17 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 18 19 3 0 M END > (7767) R542393 > (7767) C15H12Cl2N2O2 > (7767) 323.177947998047 > (7767) > (7767) 98 > (7767) G > (7767) 2 > (7767) MyriaScreenII > (7767) http://myriascreen.com/ > (7767) CC(C1=C(C)OC(=C(C1c1c(cccc1Cl)Cl)C#N)N)=O > (7767) 5-acetyl-2-amino-4-(2,6-dichlorophenyl)-6-methyl-4H-pyran-3-carbonitrile > (7767) 4 > (7767) 4 > (7767) 1 > (7767) -4.00670194625854 > (7767) 2.56027507781982 > (7767) 2 > (7767) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.2900 0.9500 0.0000 C 0 0 0 0 0 0 -4.1100 0.4700 0.0000 C 0 0 0 0 0 0 -4.9300 0.9500 0.0000 C 0 0 0 0 0 0 -4.9300 1.9000 0.0000 C 0 0 0 0 0 0 -4.1100 2.3700 0.0000 C 0 0 0 0 0 0 -3.2900 1.9000 0.0000 C 0 0 0 0 0 0 -2.4600 0.4700 0.0000 C 0 0 0 0 0 0 -0.8200 0.4700 0.0000 N 0 0 0 0 0 0 -0.8200 -0.4700 0.0000 C 0 0 0 0 0 0 -1.6400 -0.9500 0.0000 S 0 0 0 0 0 0 -2.4600 -0.4700 0.0000 C 0 0 0 0 0 0 0.0000 -0.9500 0.0000 C 0 0 0 0 0 0 0.8200 -0.4700 0.0000 C 0 0 0 0 0 0 1.6400 -0.9500 0.0000 C 0 0 0 0 0 0 2.4600 -0.4700 0.0000 C 0 0 0 0 0 0 3.2900 -0.9500 0.0000 C 0 0 0 0 0 0 3.2900 -1.9000 0.0000 C 0 0 0 0 0 0 2.4600 -2.3700 0.0000 C 0 0 0 0 0 0 1.6400 -1.9000 0.0000 C 0 0 0 0 0 0 4.1100 -2.3700 0.0000 O 0 0 0 0 0 0 4.9300 -1.9000 0.0000 C 0 0 0 0 0 0 4.9300 -0.9500 0.0000 O 0 0 0 0 0 0 0.0000 -1.9000 0.0000 C 0 0 0 0 0 0 -0.8200 -2.3700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 7 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 1 0 7 11 2 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 2 0 12 23 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 22 1 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 21 22 1 0 23 24 3 0 M END > (7768) R542466 > (7768) C19H12N2O2S > (7768) 332.382568359375 > (7768) > (7768) 98 > (7768) H > (7768) 2 > (7768) MyriaScreenII > (7768) http://myriascreen.com/ > (7768) c1(ccccc1)c1csc(n1)/C(=C\c1cc2c(cc1)OCO2)C#N > (7768) (2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-(4-phenyl(1,3-thiazol-2-yl))prop-2 -enenitrile > (7768) 4 > (7768) 4 > (7768) 2 > (7768) -4.73875951766968 > (7768) 4.13659715652466 > (7768) 2 > (7768) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.4400 0.9400 0.0000 C 0 0 0 0 0 0 -3.2500 0.4700 0.0000 C 0 0 0 0 0 0 -4.0600 0.9400 0.0000 C 0 0 0 0 0 0 -4.0600 1.8800 0.0000 C 0 0 0 0 0 0 -3.2500 2.3400 0.0000 C 0 0 0 0 0 0 -2.4400 1.8800 0.0000 C 0 0 0 0 0 0 -1.6200 0.4700 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 N 0 0 0 0 0 0 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8100 -0.9400 0.0000 S 0 0 0 0 0 0 -1.6200 -0.4700 0.0000 C 0 0 0 0 0 0 0.8100 -0.9400 0.0000 C 0 0 0 0 0 0 1.6200 -0.4700 0.0000 C 0 0 0 0 0 0 2.4400 -0.9400 0.0000 C 0 0 0 0 0 0 3.2500 -0.4700 0.0000 O 0 0 0 0 0 0 4.0600 -0.9400 0.0000 C 0 0 0 0 0 0 4.0600 -1.8800 0.0000 C 0 0 0 0 0 0 2.4400 -1.8800 0.0000 C 0 0 0 0 0 0 0.8100 -1.8800 0.0000 C 0 0 0 0 0 0 0.0000 -2.3400 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 7 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 1 0 7 11 2 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 2 0 12 19 1 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 3 0 M END > (7769) R542482 > (7769) C16H10N2OS > (7769) 278.334289550781 > (7769) > (7769) 98 > (7769) A > (7769) 3 > (7769) MyriaScreenII > (7769) http://myriascreen.com/ > (7769) c1(ccccc1)c1csc(n1)/C(=C\c1occc1)C#N > (7769) (2E)-3-(2-furyl)-2-(4-phenyl(1,3-thiazol-2-yl))prop-2-enenitrile > (7769) 3 > (7769) 4 > (7769) 2 > (7769) -4.52453374862671 > (7769) 4.15703392028809 > (7769) 1 > (7769) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -2.2500 0.0000 O 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 2.2500 0.0000 C 0 0 0 0 0 0 0.4300 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 3.7500 0.0000 F 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.7500 0.0000 O 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 2.1700 -2.2500 0.0000 C 0 0 0 0 0 0 2.1700 -3.2500 0.0000 C 0 0 0 0 0 0 3.0300 -3.7500 0.0000 C 0 0 0 0 0 0 3.9000 -3.2500 0.0000 C 0 0 0 0 0 0 3.9000 -2.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.7500 0.0000 O 0 0 0 0 0 0 -1.3000 -2.2500 0.0000 N 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 O 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 24 25 1 0 24 28 2 0 25 26 1 0 26 27 1 0 M END > (7770) R542628 > (7770) C21H16FNO5 > (7770) 381.360168457031 > (7770) > (7770) 98 > (7770) B > (7770) 3 > (7770) MyriaScreenII > (7770) http://myriascreen.com/ > (7770) C1(=C(Oc2c(C1c1ccc(cc1)F)c(oc1c2cccc1)=O)N)C(OCC)=O > (7770) ethyl 2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate > (7770) 6 > (7770) 4 > (7770) 3 > (7770) -4.78578853607178 > (7770) 4.13739824295044 > (7770) 5 > (7770) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.3600 0.2400 0.0000 N 0 0 0 0 0 0 -3.3600 -0.7300 0.0000 C 0 0 0 0 0 0 -2.5200 -1.2100 0.0000 N 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 0.7300 0.0000 C 0 0 0 0 0 0 -2.5200 1.7000 0.0000 O 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 N 0 0 0 0 0 0 0.8400 -1.2100 0.0000 S 0 0 0 0 0 0 0.8400 0.7300 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -0.7300 0.0000 O 0 0 0 0 0 0 2.5200 0.7300 0.0000 C 0 0 0 0 0 0 3.3600 0.2400 0.0000 C 0 0 0 0 0 0 4.2000 0.7300 0.0000 C 0 0 0 0 0 0 4.2000 1.7000 0.0000 C 0 0 0 0 0 0 3.3600 2.1800 0.0000 C 0 0 0 0 0 0 2.5200 1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 -2.1800 0.0000 C 0 0 0 0 0 0 -4.2000 -1.2100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 22 2 0 3 4 1 0 3 21 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (7771) R543020 > (7771) C14H12N4O3S > (7771) 316.340454101563 > (7771) > (7771) 98 > (7771) C > (7771) 3 > (7771) MyriaScreenII > (7771) http://myriascreen.com/ > (7771) [nH]1c(n(c2c(c1=O)n(c(n2)S)CC(=O)c1ccccc1)C)=O > (7771) 3-methyl-7-(2-oxo-2-phenylethyl)-8-sulfanyl-1,3,7-trihydropurine-2,6-dione > (7771) 7 > (7771) 4 > (7771) 3 > (7771) -3.4544723033905 > (7771) 0.477111339569092 > (7771) 3 > (7771) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.5000 1.2000 0.0000 N 0 0 0 0 0 0 -2.5000 0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 -0.2400 0.0000 N 0 0 0 0 0 0 -0.8300 0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 1.2000 0.0000 C 0 0 0 0 0 0 -1.6700 1.6900 0.0000 C 0 0 0 0 0 0 -1.6700 2.6500 0.0000 O 0 0 0 0 0 0 0.8300 1.2000 0.0000 N 0 0 0 0 0 0 0.8300 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 1.6700 -0.2400 0.0000 S 0 0 0 0 0 0 1.6700 -1.2000 0.0000 C 0 0 0 0 0 0 2.5000 -1.6900 0.0000 C 0 0 0 0 0 0 3.3400 -1.2000 0.0000 N 0 0 0 0 0 0 2.5000 -2.6500 0.0000 O 0 0 0 0 0 0 1.6700 1.6900 0.0000 C 0 0 0 0 0 0 -1.6700 -1.2000 0.0000 C 0 0 0 0 0 0 -3.3400 -0.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 17 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 M END > (7772) R543357 > (7772) C9H11N5O3S > (7772) 269.284240722656 > (7772) > (7772) 98 > (7772) D > (7772) 3 > (7772) MyriaScreenII > (7772) http://myriascreen.com/ > (7772) [nH]1c(n(c2c(c1=O)n(c(n2)SCC(N)=O)C)C)=O > (7772) 2-(3,7-dimethyl-2,6-dioxo-1,3,7-trihydropurin-8-ylthio)acetamide > (7772) 8 > (7772) 4 > (7772) 3 > (7772) -2.49714422225952 > (7772) -1.25233459472656 > (7772) 3 > (7772) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.2500 0.0000 N 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 2.7500 0.0000 C 0 0 0 0 0 0 0.4300 2.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.7500 0.0000 Cl 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 3.0300 -2.2500 0.0000 C 0 0 0 0 0 0 2.1700 -2.7500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 O 0 0 0 0 0 0 -2.1700 -2.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 13 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 14 20 2 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 22 23 3 0 M END > (7773) R543403 > (7773) C19H19ClN2O > (7773) 326.825439453125 > (7773) > (7773) 98 > (7773) E > (7773) 3 > (7773) MyriaScreenII > (7773) http://myriascreen.com/ > (7773) C1(=C(NC2=C(C1c1c(cccc1)Cl)C(CC(C2)(C)C)=O)C)C#N > (7773) 4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carbo nitrile > (7773) 3 > (7773) 4 > (7773) 1 > (7773) -4.86445569992065 > (7773) 4.7632040977478 > (7773) 1 > (7773) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 1 0 0 0 0 0999 V2000 -1.4700 1.9500 0.0000 C 0 0 0 0 0 0 -1.4700 1.0000 0.0000 C 0 0 0 0 0 0 -0.6500 0.5300 0.0000 N 0 0 0 0 0 0 0.1800 1.0000 0.0000 C 0 0 2 0 0 0 0.7800 1.6000 0.0000 H 0 0 0 0 0 0 0.1800 1.9500 0.0000 C 0 0 0 0 0 0 -0.6500 2.4200 0.0000 C 0 0 0 0 0 0 1.0900 0.4700 0.0000 C 0 0 2 0 0 0 1.5400 1.2500 0.0000 H 0 0 0 0 0 0 0.5500 -0.4500 0.0000 C 0 0 2 0 0 0 0.0600 -1.3000 0.0000 H 0 0 0 0 0 0 -0.4000 -0.4500 0.0000 C 0 0 2 0 0 0 -0.1300 -1.0400 0.0000 H 0 0 0 0 0 0 -0.8800 -1.2800 0.0000 C 0 0 0 0 0 0 -1.8300 -1.2800 0.0000 C 0 0 0 0 0 0 -0.4000 -2.1000 0.0000 O 0 0 0 0 0 0 1.0300 -1.2700 0.0000 C 0 0 1 0 0 0 1.5300 -2.1300 0.0000 H 0 0 0 0 0 0 1.9800 -1.2700 0.0000 O 0 0 0 0 0 0 2.4500 -0.4500 0.0000 C 0 0 1 0 0 0 2.9500 0.4200 0.0000 H 0 0 0 0 0 0 1.9800 0.3800 0.0000 C 0 0 0 0 0 0 2.4300 1.1600 0.0000 O 0 0 0 0 0 0 3.1100 -1.6000 0.0000 O 0 0 0 0 0 0 1.6900 -2.4200 0.0000 C 0 0 0 0 0 0 -2.2900 0.5300 0.0000 C 0 0 0 0 0 0 -3.1100 1.0000 0.0000 C 0 0 0 0 0 0 -3.1100 1.9500 0.0000 C 0 0 0 0 0 0 -2.2900 2.4200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 29 1 0 2 3 1 0 2 26 1 0 4 3 1 0 12 3 1 0 4 5 1 1 4 6 1 0 4 8 1 0 6 7 2 0 8 9 1 6 8 10 1 0 8 22 1 0 10 11 1 6 10 12 1 0 10 17 1 0 12 13 1 6 12 14 1 0 14 15 1 0 14 16 2 0 17 18 1 6 17 19 1 0 17 25 1 0 20 19 1 0 20 21 1 6 20 22 1 0 20 24 1 0 22 23 2 0 24 25 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (7774) R543721 > (7774) C18H19NO4 > (7774) 313.353210449219 > (7774) > (7774) 98 > (7774) F > (7774) 3 > (7774) MyriaScreenII > (7774) http://myriascreen.com/ > (7774) C=1[C@H]2(N(C3C(C1)C=CC=C3)[C@@H]([C@H]1([C@@H]2(C([C@@H]2O[C@H]1CO2)=O)))C(C)=O) > (7774) (3S,14S,16S,1R,2R,13R)-3-acetyl-15-oxo-17,19-dioxa-4-azapentacyclo[14.2.1.0<2, 14>.0<4,13>.0<5,10>]nonadeca-6,8,11-triene > (7774) 5 > (7774) 4 > (7774) 0 > (7774) -3.58493566513062 > (7774) 0.446588605642319 > (7774) 4 > (7774) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 16 0 0 1 0 0 0 0 0999 V2000 -1.1900 -0.0100 0.0000 C 0 0 0 0 0 0 -1.1900 -0.8800 0.0000 N 0 0 0 0 0 0 -0.4500 -1.3100 0.0000 C 0 0 0 0 0 0 0.3000 -0.8800 0.0000 N 0 0 0 0 0 0 0.3000 -0.0100 0.0000 C 0 0 2 0 0 0 1.1300 0.2100 0.0000 H 0 0 0 0 0 0 -0.4500 0.4200 0.0000 C 0 0 0 0 0 0 1.1900 1.3100 0.0000 C 0 0 0 0 0 0 0.4500 0.8800 0.0000 O 0 0 0 0 0 0 -0.3000 1.3100 0.0000 C 0 0 1 0 0 0 0.6000 1.7300 0.0000 H 0 0 0 0 0 0 -0.3000 2.1700 0.0000 C 0 0 0 0 0 0 1.1900 2.1700 0.0000 O 0 0 0 0 0 0 -0.4500 -2.1700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 10 1 1 0 2 3 1 0 3 4 1 0 3 14 2 0 5 4 1 0 5 6 1 1 5 7 1 0 5 8 1 0 8 9 1 0 8 13 1 0 10 9 1 0 10 11 1 6 10 12 1 0 12 13 1 0 M END > (7775) R543756 > (7775) C7H10N2O3 > (7775) 170.168075561523 > (7775) > (7775) 98 > (7775) G > (7775) 3 > (7775) MyriaScreenII > (7775) http://myriascreen.com/ > (7775) N1C2C[C@@H](NC1=O)(C1O[C@@H]2CO1) > (7775) (5S,1R)-3,11-dioxa-7,9-diazatricyclo[4.3.1.1<2,5>]undecan-8-one > (7775) 5 > (7775) 4 > (7775) 0 > (7775) -2.33797359466553 > (7775) -0.530776739120483 > (7775) 3 > (7775) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -1.6500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6500 -1.4300 0.0000 C 0 0 0 0 0 0 -0.8200 -1.9000 0.0000 N 0 0 0 0 0 0 0.0000 -1.4300 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8200 0.0000 0.0000 C 0 0 0 0 0 0 -0.8200 0.9500 0.0000 N 0 0 0 0 0 0 0.0000 1.4300 0.0000 C 0 0 0 0 0 0 0.0000 2.3800 0.0000 C 0 0 0 0 0 0 0.8200 2.8600 0.0000 C 0 0 0 0 0 0 1.6500 2.3800 0.0000 C 0 0 0 0 0 0 1.6500 1.4300 0.0000 C 0 0 0 0 0 0 0.8200 0.9500 0.0000 C 0 0 0 0 0 0 2.4700 3.8100 0.0000 O 0 0 0 0 0 0 1.6500 4.2800 0.0000 C 0 0 0 0 0 0 0.8200 3.8100 0.0000 O 0 0 0 0 0 0 1.6500 -0.4800 0.0000 C 0 0 0 0 0 0 1.6500 -1.4300 0.0000 N 0 0 0 0 0 0 0.8200 -1.9000 0.0000 N 0 0 0 0 0 0 0.8200 -2.8600 0.0000 C 0 0 0 0 0 0 2.4700 0.0000 0.0000 C 0 0 0 0 0 0 -2.4700 -1.9000 0.0000 C 0 0 0 0 0 0 -3.3000 -1.4300 0.0000 C 0 0 0 0 0 0 -3.3000 -0.4800 0.0000 C 0 0 0 0 0 0 -2.4700 0.0000 0.0000 C 0 0 0 0 0 0 -1.6900 5.3800 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 4 19 1 0 5 6 2 0 5 17 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 15 16 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (7776) R543799 > (7776) C19H17ClN4O2 > (7776) 368.822448730469 > (7776) > (7776) 98 > (7776) H > (7776) 3 > (7776) MyriaScreenII > (7776) http://myriascreen.com/ > (7776) c12c(nc3c(c1Nc1cc4c(cc1)OCO4)c(nn3C)C)cccc2.Cl > (7776) 2H-benzo[3,4-d]1,3-dioxolen-5-yl(1,3-dimethylpyrazolo[5,4-b]quinolin-4-yl)amin e, chloride > (7776) 6 > (7776) 4 > (7776) 0 > (7776) -5.11333894729614 > (7776) 4.71145439147949 > (7776) 2 > (7776) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 -2.4400 0.7100 0.0000 C 0 0 0 0 0 0 -2.4400 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6300 -0.7100 0.0000 C 0 0 0 0 0 0 -0.8100 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8100 0.7100 0.0000 C 0 0 0 0 0 0 -1.6300 1.1800 0.0000 C 0 0 0 0 0 0 -1.6300 2.1200 0.0000 N 0 0 0 0 0 0 -3.2600 2.1200 0.0000 O 0 0 0 0 0 0 -3.2600 1.1800 0.0000 N 0 0 0 0 0 0 0.8100 0.7100 0.0000 C 0 0 0 0 0 0 0.8100 -0.2300 0.0000 C 0 0 0 0 0 0 0.0000 -0.7100 0.0000 N 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 1.6300 -0.7100 0.0000 N 0 0 0 0 0 0 1.6300 -1.6500 0.0000 C 0 0 0 0 0 0 2.4400 -2.1200 0.0000 C 0 0 0 0 0 0 3.2600 -1.6500 0.0000 O 0 0 0 0 0 0 3.2600 -0.7100 0.0000 C 0 0 0 0 0 0 2.4400 -0.2300 0.0000 C 0 0 0 0 0 0 -0.8100 1.6500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 2 0 2 3 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 5 10 1 0 5 20 1 0 6 7 2 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M CHG 2 12 1 13 -1 M END > (7777) R543942 > (7777) C12H16N4O4 > (7777) 280.283599853516 > (7777) > (7777) 98 > (7777) A > (7777) 4 > (7777) MyriaScreenII > (7777) http://myriascreen.com/ > (7777) c12CCC=3C(c1non2)(CC([N+]3[O-])N1CCOCC1)O > (7777) 7-morpholin-4-yl-4,5,7,8,8a-pentahydro-1,2,5-oxadiazolo[3,4-e]indol-6,8a-diol > (7777) 8 > (7777) 4 > (7777) 1 > (7777) -2.92001175880432 > (7777) -0.440367639064789 > (7777) 4 > (7777) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -3.7700 1.2100 0.0000 C 0 0 0 0 0 0 -3.7700 0.2400 0.0000 C 0 0 0 0 0 0 -2.9300 -0.2400 0.0000 N 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 N 0 0 0 0 0 0 -2.9300 1.6900 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 N 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 N 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 2.9300 0.2400 0.0000 N 0 0 0 0 0 0 3.7700 -0.2400 0.0000 C 0 0 0 0 0 0 3.7700 -1.2100 0.0000 C 0 0 0 0 0 0 2.9300 -1.6900 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 4.6100 -1.6900 0.0000 Br 0 0 0 0 0 0 0.4200 -1.2100 0.0000 O 0 0 0 0 0 0 -4.6100 1.6900 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 20 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 19 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (7778) R543950 > (7778) C12H7Br2N5O > (7778) 397.028686523438 > (7778) > (7778) 98 > (7778) B > (7778) 4 > (7778) MyriaScreenII > (7778) http://myriascreen.com/ > (7778) c1(cnc2n(c1)nc(c2)C(Nc1ncc(cc1)Br)=O)Br > (7778) N-(5-bromo(2-pyridyl))(6-bromo(8-hydropyrazolo[1,5-a]pyrimidin-2-yl))carboxami de > (7778) 6 > (7778) 4 > (7778) 1 > (7778) -3.7306592464447 > (7778) 1.58725678920746 > (7778) 1 > (7778) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -2.0600 0.4800 0.0000 C 0 0 0 0 0 0 -2.0600 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2400 -0.9500 0.0000 N 0 0 0 0 0 0 -0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4100 0.4800 0.0000 N 0 0 0 0 0 0 -1.2400 0.9500 0.0000 C 0 0 0 0 0 0 -1.2400 1.9100 0.0000 C 0 0 0 0 0 0 1.2400 0.4800 0.0000 N 0 0 0 0 0 0 1.2400 -0.4800 0.0000 C 0 0 0 0 0 0 0.4100 -0.9500 0.0000 C 0 0 0 0 0 0 2.0600 -0.9500 0.0000 C 0 0 0 0 0 0 2.0600 -1.9100 0.0000 O 0 0 0 0 0 0 2.8900 -0.4800 0.0000 O 0 0 0 0 0 0 -2.8900 -0.9500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 1 0 4 10 2 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 11 13 1 0 M END > (7779) R544027 > (7779) C9H9N3O2 > (7779) 191.189483642578 > (7779) > (7779) 98 > (7779) C > (7779) 4 > (7779) MyriaScreenII > (7779) http://myriascreen.com/ > (7779) c1c(nc2n(c1C)nc(c2)C(=O)O)C > (7779) 5,7-dimethyl-8-hydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid > (7779) 5 > (7779) 4 > (7779) 2 > (7779) -3.12289023399353 > (7779) 1.55475926399231 > (7779) 2 > (7779) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.4800 0.0000 N 0 0 0 0 0 0 0.0000 0.9700 0.0000 N 0 0 0 0 0 0 -0.0100 1.9400 0.0000 C 0 0 0 0 0 0 -1.6800 1.9300 0.0000 C 0 0 0 0 0 0 -1.6700 0.9600 0.0000 C 0 0 0 0 0 0 -2.5100 0.4800 0.0000 C 0 0 0 0 0 0 -2.5200 2.4100 0.0000 Br 0 0 0 0 0 0 0.8300 2.4200 0.0000 N 0 0 0 0 0 0 1.6700 1.9400 0.0000 O 0 0 0 0 0 0 0.8300 3.3900 0.0000 O 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 0.8400 -0.4800 0.0000 N 0 0 0 0 0 0 1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 1.6800 -1.9300 0.0000 C 0 0 0 0 0 0 2.5200 -2.4200 0.0000 C 0 0 0 0 0 0 3.3500 -1.9300 0.0000 C 0 0 0 0 0 0 3.3500 -0.9700 0.0000 C 0 0 0 0 0 0 2.5200 -0.4800 0.0000 N 0 0 0 0 0 0 2.5200 -3.3900 0.0000 C 0 0 0 0 0 0 0.0000 -1.9400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 4 7 1 0 5 6 1 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 1 0 12 21 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 2 0 M CHG 2 8 1 10 -1 M END > (7780) R544159 > (7780) C12H12BrN5O3 > (7780) 354.163177490234 > (7780) > (7780) 98 > (7780) D > (7780) 4 > (7780) MyriaScreenII > (7780) http://myriascreen.com/ > (7780) n1(nc(c(c1C)Br)[N+](=O)[O-])CC(Nc1cc(ccn1)C)=O > (7780) 2-(4-bromo-5-methyl-3-nitropyrazolyl)-N-(4-methyl(2-pyridyl))acetamide > (7780) 8 > (7780) 4 > (7780) 2 > (7780) -3.61889600753784 > (7780) 1.37825524806976 > (7780) 3 > (7780) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -2.9600 0.7300 0.0000 N 0 0 0 0 0 0 -2.1200 1.2200 0.0000 N 0 0 0 0 0 0 -2.1200 2.2000 0.0000 C 0 0 0 0 0 0 -3.8200 2.2000 0.0000 C 0 0 0 0 0 0 -3.8100 1.2200 0.0000 C 0 0 0 0 0 0 -4.6500 0.7300 0.0000 C 0 0 0 0 0 0 -4.6600 2.6800 0.0000 N 0 0 0 0 0 0 -5.5100 2.1900 0.0000 O 0 0 0 0 0 0 -4.6700 3.6600 0.0000 O 0 0 0 0 0 0 -1.2800 2.6900 0.0000 C 0 0 0 0 0 0 -2.9600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1200 -0.7300 0.0000 C 0 0 0 0 0 0 -1.2700 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7100 0.0000 C 0 0 0 0 0 0 0.4200 -2.2000 0.0000 C 0 0 0 0 0 0 1.2700 -1.7100 0.0000 C 0 0 0 0 0 0 1.2700 -0.7300 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 2.1200 -0.2400 0.0000 O 0 0 0 0 0 0 2.9600 -0.7300 0.0000 C 0 0 0 0 0 0 2.9600 -1.7100 0.0000 C 0 0 0 0 0 0 3.8100 -2.2000 0.0000 N 0 0 0 0 0 0 4.6600 -1.7100 0.0000 C 0 0 0 0 0 0 4.6600 -0.7300 0.0000 C 0 0 0 0 0 0 3.8100 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -3.1800 0.0000 N 0 0 0 0 0 0 -0.4200 -3.6600 0.0000 O 0 0 0 0 0 0 1.2700 -3.6600 0.0000 O 0 0 0 0 0 0 -2.1100 -1.7100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 1 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 9 2 0 11 12 1 0 12 13 1 0 12 30 2 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 16 27 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 27 28 2 0 27 29 1 0 M CHG 4 7 1 8 -1 27 1 29 -1 M END > (7781) R544175 > (7781) C18H16N6O6 > (7781) 412.361877441406 > (7781) > (7781) 98 > (7781) E > (7781) 4 > (7781) MyriaScreenII > (7781) http://myriascreen.com/ > (7781) n1(nc(c(c1C)[N+]([O-])=O)C)CC(Nc1cc(cc(c1)Oc1cnccc1)[N+](=O)[O-])=O > (7781) 2-(3,5-dimethyl-4-nitropyrazolyl)-N-(3-nitro-5-(3-pyridyloxy)phenyl)acetamide > (7781) 12 > (7781) 4 > (7781) 4 > (7781) -4.32234907150269 > (7781) 2.36900973320007 > (7781) 6 > (7781) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.0000 0.0000 N 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 N 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 O 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (7782) R546143 > (7782) C14H16N2O > (7782) 228.293914794922 > (7782) > (7782) 98 > (7782) F > (7782) 4 > (7782) MyriaScreenII > (7782) http://myriascreen.com/ > (7782) n1c(ncc(c1C)C(C)(O)c1ccccc1)C > (7782) 1-(2,4-dimethylpyrimidin-5-yl)-1-phenylethan-1-ol > (7782) 3 > (7782) 4 > (7782) 2 > (7782) -3.77357530593872 > (7782) 2.43975114822388 > (7782) 1 > (7782) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.5000 -1.6900 0.0000 O 0 0 0 0 0 0 -3.3400 -1.2000 0.0000 C 0 0 0 0 0 0 -3.3400 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 -1.2000 0.0000 N 0 0 0 0 0 0 -0.8300 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8300 0.2400 0.0000 C 0 0 0 0 0 0 1.6700 -0.2400 0.0000 O 0 0 0 0 0 0 2.5000 0.2400 0.0000 C 0 0 0 0 0 0 3.3400 -0.2400 0.0000 C 0 0 0 0 0 0 4.1700 0.2400 0.0000 C 0 0 0 0 0 0 4.1700 1.2000 0.0000 C 0 0 0 0 0 0 3.3400 1.6900 0.0000 C 0 0 0 0 0 0 2.5000 1.2000 0.0000 C 0 0 0 0 0 0 3.3400 -1.2000 0.0000 Cl 0 0 0 0 0 0 0.0000 -1.2000 0.0000 O 0 0 0 0 0 0 -4.1700 -1.6900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 17 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 16 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (7783) R546399 > (7783) C12H11ClN2O3 > (7783) 266.683715820313 > (7783) > (7783) 98 > (7783) G > (7783) 4 > (7783) MyriaScreenII > (7783) http://myriascreen.com/ > (7783) o1c(cc(n1)NC(COc1c(cccc1)Cl)=O)C > (7783) 2-(2-chlorophenoxy)-N-(5-methylisoxazol-3-yl)acetamide > (7783) 5 > (7783) 4 > (7783) 3 > (7783) -3.64195919036865 > (7783) 2.15720748901367 > (7783) 3 > (7783) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 N 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 S 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 N 0 0 0 0 0 0 4.7600 0.2500 0.0000 C 0 0 0 0 0 0 4.7600 1.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 O 0 0 0 0 0 0 -3.9000 0.2500 0.0000 N 0 0 0 0 0 0 -4.7600 -0.2500 0.0000 O 0 0 0 0 0 0 -3.9000 1.2500 0.0000 O 0 0 0 0 0 0 -3.9000 -1.7500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 2 0 18 20 1 0 M CHG 2 18 1 20 -1 M END > (7784) R546852 > (7784) C13H10ClN3O3S > (7784) 323.759521484375 > (7784) > (7784) 98 > (7784) H > (7784) 4 > (7784) MyriaScreenII > (7784) http://myriascreen.com/ > (7784) c1(c(cc(cc1)NC(CSc1ncccc1)=O)[N+](=O)[O-])Cl > (7784) N-(4-chloro-3-nitrophenyl)-2-(2-pyridylthio)acetamide > (7784) 6 > (7784) 4 > (7784) 3 > (7784) -4.10367727279663 > (7784) 3.007169008255 > (7784) 3 > (7784) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 29 0 0 0 0 0 0 0 0999 V2000 -6.5000 -1.7500 0.0000 C 0 0 0 0 0 0 -6.5000 -0.7500 0.0000 C 0 0 0 0 0 0 -5.6300 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -0.7500 0.0000 C 0 0 0 0 0 0 -4.7600 -1.7500 0.0000 C 0 0 0 0 0 0 -5.6300 -2.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 O 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.7500 0.0000 O 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 4.7600 0.7500 0.0000 C 0 0 0 0 0 0 5.6300 1.2500 0.0000 C 0 0 0 0 0 0 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 6.5000 -0.2500 0.0000 C 0 0 0 0 0 0 5.6300 -0.7500 0.0000 C 0 0 0 0 0 0 4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 2.2500 0.0000 O 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.3100 -0.7100 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 16 17 1 0 16 27 1 0 17 18 1 0 17 26 2 0 18 19 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (7785) R547328 > (7785) C23H24ClNO3 > (7785) 397.901214599609 > (7785) > (7785) 98 > (7785) A > (7785) 5 > (7785) MyriaScreenII > (7785) http://myriascreen.com/ > (7785) c1ccc(cc1)COc1ccc(cc1)CC(C(OCc1ccccc1)=O)N.Cl > (7785) phenylmethyl 2-amino-3-[4-(phenylmethoxy)phenyl]propanoate, chloride > (7785) 4 > (7785) 3 > (7785) 5 > (7785) -5.57828426361084 > (7785) 6.01423692703247 > (7785) 3 > (7785) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 2.1600 -2.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 2.1600 0.7500 0.0000 N 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 N 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 1.2500 0.0000 C 0 0 0 0 0 0 -4.7600 0.7500 0.0000 C 0 0 0 0 0 0 -4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 2.2500 0.0000 C 0 0 0 0 0 0 1.3000 2.2500 0.0000 O 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 4.7600 -0.7500 0.0000 C 0 0 0 0 0 0 4.7600 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -2.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 24 1 0 5 6 2 0 5 21 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 10 19 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (7786) R548162 > (7786) C21H22N2O > (7786) 318.418548583984 > (7786) > (7786) 98 > (7786) B > (7786) 5 > (7786) MyriaScreenII > (7786) http://myriascreen.com/ > (7786) c1ccc2c(c1NC(NC(CCc1ccccc1)C)=O)cccc2 > (7786) [(1-methyl-3-phenylpropyl)amino]-N-naphthylcarboxamide > (7786) 3 > (7786) 3 > (7786) 3 > (7786) -5.50657033920288 > (7786) 6.71424579620361 > (7786) 1 > (7786) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.9300 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9300 -1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -1.6900 0.0000 N 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 O 0 0 0 0 0 0 2.9300 0.2400 0.0000 C 0 0 0 0 0 0 3.7700 -0.2400 0.0000 C 0 0 0 0 0 0 4.6100 0.2400 0.0000 F 0 0 0 0 0 0 1.2600 1.2100 0.0000 O 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 1.6900 0.0000 F 0 0 0 0 0 0 -1.2600 1.6900 0.0000 F 0 0 0 0 0 0 0.4200 0.7300 0.0000 F 0 0 0 0 0 0 -3.7700 -1.6900 0.0000 C 0 0 0 0 0 0 -4.6100 -1.2100 0.0000 C 0 0 0 0 0 0 -4.6100 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7700 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 14 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 1 0 10 11 1 0 11 12 1 0 14 15 1 0 14 16 1 0 14 17 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (7787) R548227 > (7787) C14H13F4NO2 > (7787) 303.256378173828 > (7787) > (7787) 98 > (7787) C > (7787) 5 > (7787) MyriaScreenII > (7787) http://myriascreen.com/ > (7787) c12c([nH]cc2C(CC(OCCF)=O)C(F)(F)F)cccc1 > (7787) 2-fluoroethyl 4,4,4-trifluoro-3-indol-3-ylbutanoate > (7787) 3 > (7787) 4 > (7787) 6 > (7787) -4.17846298217773 > (7787) 3.61989188194275 > (7787) 2 > (7787) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.2300 -0.7100 0.0000 C 0 0 0 0 0 0 -1.2300 -1.6600 0.0000 C 0 0 0 0 0 0 -0.4100 -2.1400 0.0000 C 0 0 0 0 0 0 0.4100 -1.6600 0.0000 C 0 0 0 0 0 0 0.4100 -0.7100 0.0000 C 0 0 0 0 0 0 -0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 0.7100 0.0000 N 0 0 0 0 0 0 -1.2300 1.1900 0.0000 C 0 0 0 0 0 0 -1.2300 2.1400 0.0000 C 0 0 0 0 0 0 0.4100 2.1400 0.0000 C 0 0 0 0 0 0 0.4100 1.1900 0.0000 C 0 0 0 0 0 0 0.4100 0.2400 0.0000 C 0 0 0 0 0 0 1.2300 -0.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 12 1 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 M END > (7788) R548499 > (7788) C11H21NO > (7788) 183.293884277344 > (7788) > (7788) 98 > (7788) D > (7788) 5 > (7788) MyriaScreenII > (7788) http://myriascreen.com/ > (7788) C1CCCCC1(N1CCCC1)CO > (7788) (pyrrolidinylcyclohexyl)methan-1-ol > (7788) 2 > (7788) 4 > (7788) 2 > (7788) -3.49807596206665 > (7788) 2.25079941749573 > (7788) 1 > (7788) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 O 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.5000 0.0000 O 0 0 0 0 0 0 2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 10 11 1 0 10 21 1 0 11 12 2 0 11 18 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 20 1 0 17 18 1 0 18 19 2 0 21 22 1 0 21 23 1 0 M END > (7789) R548820 > (7789) C20H29NO2 > (7789) 315.455810546875 > (7789) > (7789) 98 > (7789) E > (7789) 5 > (7789) MyriaScreenII > (7789) http://myriascreen.com/ > (7789) C12=C(C(=O)CC(C2)(C)C)C(C2=C(N1)CC(C)(CC2=O)C)C(C)C > (7789) 3,3,6,6-tetramethyl-9-(methylethyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dio ne > (7789) 3 > (7789) 4 > (7789) 1 > (7789) -4.9958028793335 > (7789) 5.02331304550171 > (7789) 2 > (7789) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 O 0 0 0 0 0 0 -2.1600 0.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 -2.1600 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5000 0.0000 N 0 0 0 0 0 0 2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 2.1600 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 N 0 0 0 0 0 0 0.4300 1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 10 11 1 0 10 17 1 0 11 12 2 0 11 15 1 0 12 13 1 0 12 14 1 0 15 16 3 0 17 18 1 0 17 19 1 0 M END > (7790) R548847 > (7790) C16H22N2O > (7790) 258.363555908203 > (7790) > (7790) 98 > (7790) F > (7790) 5 > (7790) MyriaScreenII > (7790) http://myriascreen.com/ > (7790) C12=C(C(=O)CC(C2)(C)C)C(C(=C(N1)C)C#N)C(C)C > (7790) 2,7,7-trimethyl-4-(methylethyl)-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carbonit rile > (7790) 3 > (7790) 4 > (7790) 1 > (7790) -4.26064014434814 > (7790) 3.60384893417358 > (7790) 1 > (7790) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 N 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1600 -1.0000 0.0000 O 0 0 0 0 0 0 1.3000 0.5000 0.0000 O 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -2.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 17 2 0 2 3 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 1 0 8 10 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (7791) R548898 > (7791) C12H12N2O3 > (7791) 232.238952636719 > (7791) > (7791) 98 > (7791) G > (7791) 5 > (7791) MyriaScreenII > (7791) http://myriascreen.com/ > (7791) C1(NC(C(=C(N1)C)C(O)=O)c1ccccc1)=O > (7791) 4-methyl-2-oxo-6-phenyl-1,3,6-trihydropyrimidine-5-carboxylic acid > (7791) 5 > (7791) 4 > (7791) 2 > (7791) -3.31695556640625 > (7791) 2.13339495658875 > (7791) 3 > (7791) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.6800 -2.6700 0.0000 C 0 0 0 0 0 0 -1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 -1.2200 0.0000 C 0 0 0 0 0 0 -3.3700 -1.7000 0.0000 N 0 0 0 0 0 0 -0.8400 -1.2200 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -2.6700 0.0000 C 0 0 0 0 0 0 -0.8400 -3.1600 0.0000 N 0 0 0 0 0 0 0.8400 -3.1600 0.0000 C 0 0 0 0 0 0 0.8400 -1.2200 0.0000 C 0 0 0 0 0 0 1.6800 -1.7000 0.0000 N 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 O 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 1.2200 0.0000 C 0 0 0 0 0 0 2.5300 1.7000 0.0000 C 0 0 0 0 0 0 2.5300 2.6700 0.0000 C 0 0 0 0 0 0 1.6800 3.1600 0.0000 C 0 0 0 0 0 0 0.8400 2.6700 0.0000 C 0 0 0 0 0 0 3.3700 3.1600 0.0000 C 0 0 0 0 0 0 -2.5300 -3.1600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 8 1 0 1 24 1 0 2 3 1 0 2 5 1 0 3 4 3 0 5 6 1 0 5 12 1 0 6 7 2 0 6 10 1 0 7 8 1 0 7 9 1 0 10 11 3 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (7792) R548979 > (7792) C20H17N3O > (7792) 315.374603271484 > (7792) > (7792) 98 > (7792) H > (7792) 5 > (7792) MyriaScreenII > (7792) http://myriascreen.com/ > (7792) C1(=C(C#N)C(C(=C(N1)C)C#N)c1oc(cc1)c1ccc(cc1)C)C > (7792) 2,6-dimethyl-4-[5-(4-methylphenyl)(2-furyl)]-1,4-dihydropyridine-3,5-dicarboni trile > (7792) 4 > (7792) 4 > (7792) 1 > (7792) -4.80093622207642 > (7792) 4.57673215866089 > (7792) 1 > (7792) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 N 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 N 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 8 1 0 1 12 1 0 2 3 1 0 2 5 1 0 3 4 3 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 7 9 1 0 10 11 3 0 M END > (7793) R548987 > (7793) C9H9N3 > (7793) 159.190673828125 > (7793) > (7793) 98 > (7793) A > (7793) 6 > (7793) MyriaScreenII > (7793) http://myriascreen.com/ > (7793) C1(=C(C#N)CC(=C(N1)C)C#N)C > (7793) 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile > (7793) 3 > (7793) 4 > (7793) 0 > (7793) -2.83373284339905 > (7793) 0.694419980049133 > (7793) 0 > (7793) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 N 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -3.0000 0.0000 N 0 0 0 0 0 0 0.8700 -3.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.5000 0.0000 O 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 O 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 3.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -3.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 2 0 2 3 1 0 3 4 1 0 3 12 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 1 0 8 11 2 0 9 10 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 20 1 0 14 15 2 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 M END > (7794) R549029 > (7794) C16H20N2O3 > (7794) 288.346466064453 > (7794) > (7794) 98 > (7794) B > (7794) 6 > (7794) MyriaScreenII > (7794) http://myriascreen.com/ > (7794) C1(NC(C(=C(N1)C)C(OC)=O)c1c(cc(cc1C)C)C)=O > (7794) methyl 4-methyl-2-oxo-6-(2,4,6-trimethylphenyl)-1,3,6-trihydropyrimidine-5-car boxylate > (7794) 5 > (7794) 4 > (7794) 2 > (7794) -4.41222095489502 > (7794) 4.14409685134888 > (7794) 3 > (7794) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.0000 0.0000 C 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4600 0.0000 N 0 0 0 0 0 0 0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 1.4600 0.0000 N 0 0 0 0 0 0 0.4200 1.9400 0.0000 C 0 0 0 0 0 0 0.4200 2.9100 0.0000 C 0 0 0 0 0 0 -1.2600 2.9100 0.0000 C 0 0 0 0 0 0 -1.2600 1.9400 0.0000 C 0 0 0 0 0 0 1.2600 -1.4600 0.0000 C 0 0 0 0 0 0 1.2600 -2.4300 0.0000 C 0 0 0 0 0 0 2.1000 -2.9100 0.0000 C 0 0 0 0 0 0 2.9400 -2.4300 0.0000 C 0 0 0 0 0 0 2.9400 -1.4600 0.0000 C 0 0 0 0 0 0 2.1000 -0.9700 0.0000 N 0 0 0 0 0 0 -2.1000 -1.4600 0.0000 C 0 0 0 0 0 0 -2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 -2.9400 0.0000 0.0000 C 0 0 0 0 0 0 -2.1000 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 12 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (7795) R549142 > (7795) C18H17N3 > (7795) 275.353210449219 > (7795) > (7795) 98 > (7795) C > (7795) 6 > (7795) MyriaScreenII > (7795) http://myriascreen.com/ > (7795) c12c(nc(cc1N1CCCC1)c1ccccn1)cccc2 > (7795) 2-(2-pyridyl)-4-pyrrolidinylquinoline > (7795) 3 > (7795) 4 > (7795) 1 > (7795) -4.72291469573975 > (7795) 4.27531814575195 > (7795) 0 > (7795) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 N 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 N 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 3.2500 0.0000 O 0 0 0 0 0 0 -1.3000 2.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 2.1700 -3.2500 0.0000 C 0 0 0 0 0 0 3.0300 -2.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 N 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 1.9500 1.2500 0.0000 Br 0 0 0 0 0 0 1.9200 0.1600 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 13 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (7796) R549150 > (7796) C18H19Br2N3O > (7796) 453.176483154297 > (7796) > (7796) 98 > (7796) D > (7796) 6 > (7796) MyriaScreenII > (7796) http://myriascreen.com/ > (7796) c12c(nc(cc1N1CCOCC1)c1ccccn1)cccc2.Br.Br > (7796) 4-(2-(2-pyridyl)-4-quinolyl)morpholine, bromide, bromide > (7796) 4 > (7796) 4 > (7796) 1 > (7796) -5.24704265594482 > (7796) 4.88381433486938 > (7796) 1 > (7796) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -4.8600 1.4000 0.0000 N 0 0 0 0 0 0 -4.8600 0.4700 0.0000 C 0 0 0 0 0 0 -4.0500 0.0000 0.0000 N 0 0 0 0 0 0 -3.2400 0.4700 0.0000 C 0 0 0 0 0 0 -3.2400 1.4000 0.0000 N 0 0 0 0 0 0 -2.4300 0.0000 0.0000 S 0 0 0 0 0 0 -1.6200 0.4700 0.0000 C 0 0 0 0 0 0 -0.8100 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 N 0 0 0 0 0 0 0.8100 0.0000 0.0000 C 0 0 0 0 0 0 1.6200 0.4700 0.0000 S 0 0 0 0 0 0 2.4300 0.0000 0.0000 C 0 0 0 0 0 0 2.4300 -0.9300 0.0000 C 0 0 0 0 0 0 0.8100 -0.9300 0.0000 N 0 0 0 0 0 0 3.2400 -1.4000 0.0000 C 0 0 0 0 0 0 4.0500 -0.9300 0.0000 C 0 0 0 0 0 0 4.8600 -1.4000 0.0000 O 0 0 0 0 0 0 4.0500 0.0000 0.0000 O 0 0 0 0 0 0 -0.8100 -0.9300 0.0000 O 0 0 0 0 0 0 -4.0500 -0.9300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 3 20 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 19 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 M END > (7797) R549606 > (7797) C10H11N5O3S2 > (7797) 313.361236572266 > (7797) > (7797) 98 > (7797) E > (7797) 6 > (7797) MyriaScreenII > (7797) http://myriascreen.com/ > (7797) n1cn(c(n1)SCC(Nc1scc(n1)CC(O)=O)=O)C > (7797) 2-{2-[2-(4-methyl-1,2,4-triazol-3-ylthio)acetylamino]-1,3-thiazol-4-yl}acetic acid > (7797) 8 > (7797) 4 > (7797) 6 > (7797) -3.23620533943176 > (7797) 0.540517807006836 > (7797) 3 > (7797) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -4.1700 0.4800 0.0000 C 0 0 0 0 0 0 -3.3400 0.0000 0.0000 N 0 0 0 0 0 0 -2.5000 0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 1.4400 0.0000 N 0 0 0 0 0 0 -4.1700 1.4400 0.0000 C 0 0 0 0 0 0 -1.6700 0.0000 0.0000 S 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 O 0 0 0 0 0 0 0.8300 0.4800 0.0000 N 0 0 0 0 0 0 1.6700 0.0000 0.0000 C 0 0 0 0 0 0 1.6700 -0.9600 0.0000 C 0 0 0 0 0 0 2.5000 -1.4400 0.0000 C 0 0 0 0 0 0 3.3400 -0.9600 0.0000 C 0 0 0 0 0 0 3.3400 0.0000 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 4.1700 -1.4400 0.0000 Br 0 0 0 0 0 0 -3.3400 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 1 0 2 18 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (7798) R549703 > (7798) C12H12BrN3OS > (7798) 326.216888427734 > (7798) > (7798) 98 > (7798) F > (7798) 6 > (7798) MyriaScreenII > (7798) http://myriascreen.com/ > (7798) c1n(c(nc1)SCC(=O)Nc1ccc(cc1)Br)C > (7798) N-(4-bromophenyl)-2-(1-methylimidazol-2-ylthio)acetamide > (7798) 4 > (7798) 4 > (7798) 3 > (7798) -4.28315162658691 > (7798) 3.82952260971069 > (7798) 1 > (7798) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 1 0 0 0 0 0999 V2000 -1.2700 -1.2200 0.0000 O 0 0 0 0 0 0 -2.1100 -0.7300 0.0000 C 0 0 0 0 0 0 -2.1100 0.2400 0.0000 C 0 0 1 0 0 0 -2.1100 0.8900 0.0000 H 0 0 0 0 0 0 -0.4300 0.2400 0.0000 N 0 0 0 0 0 0 -0.4300 -0.7300 0.0000 C 0 0 0 0 0 0 0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 1.2700 -0.7300 0.0000 C 0 0 0 0 0 0 2.1100 -1.2200 0.0000 N 0 0 0 0 0 0 2.9600 -0.7300 0.0000 C 0 0 2 0 0 0 3.5200 -0.4100 0.0000 H 0 0 0 0 0 0 3.8000 -1.2200 0.0000 C 0 0 0 0 0 0 4.6500 -0.7300 0.0000 O 0 0 0 0 0 0 2.9600 0.2400 0.0000 C 0 0 0 0 0 0 3.8000 0.7300 0.0000 C 0 0 0 0 0 0 4.6500 0.2500 0.0000 C 0 0 0 0 0 0 5.5000 0.7300 0.0000 C 0 0 0 0 0 0 5.5000 1.7100 0.0000 C 0 0 0 0 0 0 4.6500 2.2000 0.0000 C 0 0 0 0 0 0 3.8100 1.7100 0.0000 C 0 0 0 0 0 0 1.2700 0.2400 0.0000 O 0 0 0 0 0 0 0.4200 -2.2000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7100 0.0000 C 0 0 0 0 0 0 -2.9600 0.7300 0.0000 C 0 0 0 0 0 0 -3.8000 0.2400 0.0000 C 0 0 0 0 0 0 -4.6500 0.7300 0.0000 C 0 0 0 0 0 0 -5.5000 0.2500 0.0000 C 0 0 0 0 0 0 -5.5000 -0.7300 0.0000 C 0 0 0 0 0 0 -4.6500 -1.2200 0.0000 C 0 0 0 0 0 0 -3.8100 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 3 2 1 0 3 4 1 1 3 5 1 0 3 24 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 21 2 0 10 9 1 0 10 11 1 6 10 12 1 0 10 14 1 0 12 13 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 24 25 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (7799) R549886 > (7799) C23H28N2O3 > (7799) 380.486999511719 > (7799) > (7799) 98 > (7799) G > (7799) 6 > (7799) MyriaScreenII > (7799) http://myriascreen.com/ > (7799) O1C[C@@H](N=C1C(C(N[C@H](CO)Cc1ccccc1)=O)(C)C)Cc1ccccc1 > (7799) N-[(1S)-2-hydroxy-1-benzylethyl]-2-[(4S)-4-benzyl(1,3-oxazolin-2-yl)]-2-methyl propanamide > (7799) 5 > (7799) 4 > (7799) 5 > (7799) -5.45098400115967 > (7799) 5.87891292572021 > (7799) 3 > (7799) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 0.4100 0.4800 0.0000 C 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 2.0800 0.4800 0.0000 C 0 0 0 0 0 0 2.9100 0.9600 0.0000 C 0 0 0 0 0 0 3.7400 0.4800 0.0000 N 0 0 0 0 0 0 2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 1.2500 -0.9600 0.0000 N 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 C 0 0 0 0 0 0 -2.9100 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9100 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 0.9600 0.0000 C 0 0 0 0 0 0 -3.7400 0.9600 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 3 0 10 11 3 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 M END > (7800) R550043 > (7800) C12H6BrN3 > (7800) 272.103851318359 > (7800) > (7800) 98 > (7800) H > (7800) 6 > (7800) MyriaScreenII > (7800) http://myriascreen.com/ > (7800) c12c([nH]cc2/C=C(\C#N)C#N)ccc(c1)Br > (7800) [(5-bromoindol-3-yl)methylene]methane-1,1-dicarbonitrile > (7800) 3 > (7800) 4 > (7800) 1 > (7800) -3.69213557243347 > (7800) 2.43851041793823 > (7800) 0 > (7800) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.1300 -1.9500 0.0000 C 0 0 0 0 0 0 0.1300 -0.9700 0.0000 C 0 0 0 0 0 0 0.9700 -0.4900 0.0000 C 0 0 0 0 0 0 1.8200 -0.9700 0.0000 C 0 0 0 0 0 0 1.8200 -1.9500 0.0000 C 0 0 0 0 0 0 0.9700 -2.4300 0.0000 O 0 0 0 0 0 0 2.6600 -2.4300 0.0000 N 0 0 0 0 0 0 2.6600 -0.4900 0.0000 C 0 0 0 0 0 0 3.5000 -0.9700 0.0000 N 0 0 0 0 0 0 0.9700 0.4900 0.0000 C 0 0 0 0 0 0 0.1300 0.9700 0.0000 C 0 0 0 0 0 0 0.1300 1.9500 0.0000 C 0 0 0 0 0 0 0.9700 2.4300 0.0000 C 0 0 0 0 0 0 1.8200 1.9500 0.0000 C 0 0 0 0 0 0 1.8200 0.9700 0.0000 C 0 0 0 0 0 0 2.6600 2.4300 0.0000 F 0 0 0 0 0 0 -1.5600 -0.9700 0.0000 C 0 0 0 0 0 0 -2.0400 -0.1300 0.0000 C 0 0 0 0 0 0 -1.5600 0.7100 0.0000 C 0 0 0 0 0 0 -2.0400 1.5600 0.0000 O 0 0 0 0 0 0 -3.0200 1.5600 0.0000 C 0 0 0 0 0 0 -3.5000 2.4000 0.0000 C 0 0 0 0 0 0 -0.9700 0.7100 0.0000 O 0 0 0 0 0 0 -1.5600 -1.9500 0.0000 N 0 0 0 0 0 0 -0.7300 -2.4300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 25 2 0 2 3 1 0 2 17 2 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 17 18 1 0 17 24 1 0 18 19 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 1 0 24 25 1 0 M END > (7801) ST071392 > (7801) C17H15FN4O3 > (7801) 342.329650878906 > (7801) > (7801) 98 > (7801) A > (7801) 7 > (7801) MyriaScreenII > (7801) http://myriascreen.com/ > (7801) c12OC(=C(C(c1c([nH]n2)CC(OCC)=O)c1cccc(c1)F)C#N)N > (7801) ethyl 2-[6-amino-5-cyano-4-(3-fluorophenyl)-4H-pyrano[2,3-c]pyrazol-3-yl]aceta te > (7801) 7 > (7801) 4 > (7801) 5 > (7801) -3.81952309608459 > (7801) 2.03736519813538 > (7801) 3 > (7801) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.8100 1.5300 0.0000 C 0 0 0 0 0 0 0.8100 2.3200 0.0000 C 0 0 0 0 0 0 1.6900 2.7600 0.0000 N 0 0 0 0 0 0 -0.7400 2.3200 0.0000 N 0 0 0 0 0 0 -0.7400 1.5300 0.0000 C 0 0 0 0 0 0 -1.6900 1.1900 0.0000 N 0 0 0 0 0 0 -1.8600 0.2000 0.0000 C 0 0 0 0 0 0 -1.1000 -0.4400 0.0000 C 0 0 0 0 0 0 -1.2600 -1.4300 0.0000 C 0 0 0 0 0 0 -2.2000 -1.7700 0.0000 C 0 0 0 0 0 0 -2.9800 -1.1200 0.0000 C 0 0 0 0 0 0 -2.8000 -0.1400 0.0000 C 0 0 0 0 0 0 -2.3700 -2.7600 0.0000 F 0 0 0 0 0 0 0.0300 1.0200 0.0000 S 0 0 0 0 0 0 1.7500 1.1900 0.0000 C 0 0 0 0 0 0 1.9000 0.2100 0.0000 C 0 0 0 0 0 0 2.8300 -0.1400 0.0000 C 0 0 0 0 0 0 2.9800 -1.1300 0.0000 C 0 0 0 0 0 0 2.2000 -1.7700 0.0000 C 0 0 0 0 0 0 1.2700 -1.4000 0.0000 C 0 0 0 0 0 0 1.1300 -0.4000 0.0000 C 0 0 0 0 0 0 2.3200 -2.7600 0.0000 Cl 0 0 0 0 0 0 2.5400 1.8100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 14 1 0 1 15 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 15 16 1 0 15 23 2 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 M END > (7802) ST071397 > (7802) C16H11ClFN3OS > (7802) 347.800048828125 > (7802) > (7802) 98 > (7802) B > (7802) 7 > (7802) MyriaScreenII > (7802) http://myriascreen.com/ > (7802) c1(c(nc(s1)Nc1ccc(cc1)F)N)C(c1ccc(cc1)Cl)=O > (7802) 4-amino-2-[(4-fluorophenyl)amino](1,3-thiazol-5-yl) 4-chlorophenyl ketone > (7802) 4 > (7802) 4 > (7802) 1 > (7802) -4.30119800567627 > (7802) 3.33672261238098 > (7802) 1 > (7802) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.5000 0.0300 0.0000 C 0 0 0 0 0 0 -1.0100 0.8800 0.0000 C 0 0 0 0 0 0 -2.0000 0.8800 0.0000 C 0 0 0 0 0 0 -2.5000 1.7300 0.0000 C 0 0 0 0 0 0 -2.0100 2.5800 0.0000 C 0 0 0 0 0 0 -1.0100 2.5800 0.0000 C 0 0 0 0 0 0 -0.5300 1.7300 0.0000 C 0 0 0 0 0 0 0.4500 1.7300 0.0000 O 0 0 0 0 0 0 -2.5300 0.0300 0.0000 O 0 0 0 0 0 0 -2.0000 -0.8500 0.0000 C 0 0 0 0 0 0 -1.0100 -0.8500 0.0000 C 0 0 0 0 0 0 -0.5400 -1.7300 0.0000 C 0 0 0 0 0 0 -1.0400 -2.5300 0.0000 O 0 0 0 0 0 0 0.4500 -1.7300 0.0000 O 0 0 0 0 0 0 0.9600 -2.5800 0.0000 C 0 0 0 0 0 0 2.0900 -2.5800 0.0000 C 0 0 0 0 0 0 -2.5000 -1.7000 0.0000 N 0 0 0 0 0 0 0.5200 0.0300 0.0000 C 0 0 0 0 0 0 1.0000 -0.8400 0.0000 C 0 0 0 0 0 0 2.0300 -0.8400 0.0000 C 0 0 0 0 0 0 2.5300 0.0100 0.0000 C 0 0 0 0 0 0 2.0300 0.8700 0.0000 C 0 0 0 0 0 0 1.0000 0.8700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 18 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 2 0 10 17 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (7803) ST071432 > (7803) C18H19NO4 > (7803) 313.353210449219 > (7803) > (7803) 98 > (7803) C > (7803) 7 > (7803) MyriaScreenII > (7803) http://myriascreen.com/ > (7803) C=12C(C(=C(N)OC1CCCC2=O)C(OCC)=O)c1ccccc1 > (7803) ethyl 2-amino-5-oxo-4-phenyl-4H-6,7,8-trihydrochromene-3-carboxylate > (7803) 5 > (7803) 4 > (7803) 3 > (7803) -4.21741628646851 > (7803) 2.96340203285217 > (7803) 4 > (7803) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.5700 2.4700 0.0000 C 0 0 0 0 0 0 1.4300 1.9800 0.0000 C 0 0 0 0 0 0 1.4300 0.9900 0.0000 C 0 0 0 0 0 0 0.5700 0.5000 0.0000 C 0 0 0 0 0 0 0.5700 -0.4900 0.0000 C 0 0 0 0 0 0 -0.2900 -0.9900 0.0000 C 0 0 0 0 0 0 -0.2900 -1.9800 0.0000 C 0 0 0 0 0 0 -1.1400 -2.4700 0.0000 C 0 0 0 0 0 0 0.5700 -2.4700 0.0000 O 0 0 0 0 0 0 1.4300 -1.9800 0.0000 C 0 0 0 0 0 0 1.4300 -0.9900 0.0000 C 0 0 0 0 0 0 2.2900 -0.4900 0.0000 C 0 0 0 0 0 0 3.1500 -0.9900 0.0000 N 0 0 0 0 0 0 2.2900 -2.4700 0.0000 N 0 0 0 0 0 0 -1.1400 -0.4900 0.0000 C 0 0 0 0 0 0 -1.1400 0.5000 0.0000 O 0 0 0 0 0 0 -2.0000 -0.9900 0.0000 O 0 0 0 0 0 0 -3.1500 -0.6000 0.0000 C 0 0 0 0 0 0 -0.2800 0.9900 0.0000 C 0 0 0 0 0 0 -0.2800 1.9800 0.0000 C 0 0 0 0 0 0 2.2900 0.5000 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 20 1 0 2 3 1 0 3 4 2 0 3 21 1 0 4 5 1 0 4 19 1 0 5 6 1 0 5 11 1 0 6 7 2 0 6 15 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 3 0 15 16 2 0 15 17 1 0 17 18 1 0 19 20 2 0 M END > (7804) ST071439 > (7804) C15H13FN2O3 > (7804) 288.278289794922 > (7804) > (7804) 98 > (7804) D > (7804) 7 > (7804) MyriaScreenII > (7804) http://myriascreen.com/ > (7804) c1cc(c(cc1)C1C(=C(OC(=C1C(OC)=O)C)N)C#N)F > (7804) methyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate > (7804) 5 > (7804) 4 > (7804) 3 > (7804) -3.78050899505615 > (7804) 2.23667669296265 > (7804) 3 > (7804) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.7800 -0.2000 0.0000 C 0 0 0 0 0 0 0.4500 0.7700 0.0000 C 0 0 0 0 0 0 0.9900 1.5600 0.0000 N 0 0 0 0 0 0 -0.5500 0.7600 0.0000 N 0 0 0 0 0 0 -0.8600 -0.2300 0.0000 C 0 0 0 0 0 0 -1.7900 -0.5900 0.0000 N 0 0 0 0 0 0 -2.7800 -0.6000 0.0000 C 0 0 0 0 0 0 -3.3400 0.2200 0.0000 C 0 0 0 0 0 0 -4.3600 0.1800 0.0000 C 0 0 0 0 0 0 -4.8300 -0.7100 0.0000 C 0 0 0 0 0 0 -4.2600 -1.5600 0.0000 C 0 0 0 0 0 0 -3.2400 -1.5200 0.0000 C 0 0 0 0 0 0 -3.2300 1.1300 0.0000 F 0 0 0 0 0 0 -0.0300 -0.7700 0.0000 S 0 0 0 0 0 0 1.8300 -0.5600 0.0000 C 0 0 0 0 0 0 2.8200 -0.5600 0.0000 C 0 0 0 0 0 0 3.2900 0.3300 0.0000 C 0 0 0 0 0 0 4.3000 0.3500 0.0000 C 0 0 0 0 0 0 4.8300 -0.4800 0.0000 C 0 0 0 0 0 0 4.3600 -1.3700 0.0000 C 0 0 0 0 0 0 3.3600 -1.3900 0.0000 C 0 0 0 0 0 0 1.5500 -1.4300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 14 1 0 1 15 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 15 16 1 0 15 22 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (7805) ST071529 > (7805) C16H12FN3OS > (7805) 313.355316162109 > (7805) > (7805) 98 > (7805) E > (7805) 7 > (7805) MyriaScreenII > (7805) http://myriascreen.com/ > (7805) c1(c(nc(s1)Nc1c(F)cccc1)N)C(=O)c1ccccc1 > (7805) 4-amino-2-[(2-fluorophenyl)amino](1,3-thiazol-5-yl) phenyl ketone > (7805) 4 > (7805) 4 > (7805) 1 > (7805) -4.0997166633606 > (7805) 2.96257448196411 > (7805) 1 > (7805) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.8700 -0.2300 0.0000 C 0 0 0 0 0 0 0.5400 0.7500 0.0000 C 0 0 0 0 0 0 1.0800 1.5400 0.0000 N 0 0 0 0 0 0 -0.4800 0.7400 0.0000 N 0 0 0 0 0 0 -0.7800 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7100 -0.5900 0.0000 N 0 0 0 0 0 0 -2.6800 -0.6100 0.0000 C 0 0 0 0 0 0 -3.1500 -1.4900 0.0000 C 0 0 0 0 0 0 -4.1700 -1.5400 0.0000 C 0 0 0 0 0 0 -4.7200 -0.7100 0.0000 C 0 0 0 0 0 0 -4.2600 0.1700 0.0000 C 0 0 0 0 0 0 -3.2500 0.2000 0.0000 C 0 0 0 0 0 0 -5.7200 -0.7800 0.0000 F 0 0 0 0 0 0 0.0500 -0.7800 0.0000 S 0 0 0 0 0 0 1.9100 -0.5800 0.0000 C 0 0 0 0 0 0 2.9000 -0.5800 0.0000 C 0 0 0 0 0 0 3.4700 -1.4400 0.0000 C 0 0 0 0 0 0 4.5100 -1.4100 0.0000 C 0 0 0 0 0 0 5.0000 -0.5000 0.0000 C 0 0 0 0 0 0 4.4400 0.3700 0.0000 C 0 0 0 0 0 0 3.3900 0.3500 0.0000 C 0 0 0 0 0 0 4.9500 1.2200 0.0000 O 0 0 0 0 0 0 5.7200 1.2200 0.0000 C 0 0 0 0 0 0 1.6400 -1.4600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 14 1 0 1 15 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 15 16 1 0 15 24 2 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 1 0 M END > (7806) ST071541 > (7806) C17H14FN3O2S > (7806) 343.381591796875 > (7806) > (7806) 98 > (7806) F > (7806) 7 > (7806) MyriaScreenII > (7806) http://myriascreen.com/ > (7806) c1(c(nc(s1)Nc1ccc(cc1)F)N)C(c1cc(OC)ccc1)=O > (7806) 4-amino-2-[(4-fluorophenyl)amino](1,3-thiazol-5-yl) 3-methoxyphenyl ketone > (7806) 5 > (7806) 4 > (7806) 3 > (7806) -4.19003343582153 > (7806) 2.85438442230225 > (7806) 2 > (7806) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -2.2500 4.4400 0.0000 C 0 0 0 0 0 0 -2.6000 3.5200 0.0000 C 0 0 0 0 0 0 -1.9900 2.7600 0.0000 O 0 0 0 0 0 0 -2.3500 1.8400 0.0000 C 0 0 0 0 0 0 -1.5700 1.2400 0.0000 C 0 0 0 0 0 0 -1.7100 0.2600 0.0000 C 0 0 0 0 0 0 -2.6200 -0.1000 0.0000 C 0 0 0 0 0 0 -3.3900 0.5000 0.0000 C 0 0 0 0 0 0 -3.2600 1.4800 0.0000 C 0 0 0 0 0 0 -2.7600 -1.0800 0.0000 N 0 0 0 0 0 0 -1.9800 -1.6800 0.0000 C 0 0 0 0 0 0 -1.0700 -1.3100 0.0000 S 0 0 0 0 0 0 -0.0700 -1.3100 0.0000 C 0 0 0 0 0 0 0.8000 -0.8200 0.0000 C 0 0 0 0 0 0 0.8000 0.1800 0.0000 C 0 0 0 0 0 0 1.6700 0.6800 0.0000 C 0 0 0 0 0 0 2.5300 0.1900 0.0000 C 0 0 0 0 0 0 2.5400 -0.8200 0.0000 C 0 0 0 0 0 0 1.6700 -1.3100 0.0000 C 0 0 0 0 0 0 3.3900 0.6900 0.0000 F 0 0 0 0 0 0 -2.1100 -2.6500 0.0000 N 0 0 0 0 0 0 -2.9900 -3.3000 0.0000 C 0 0 0 0 0 0 -3.0700 -4.4400 0.0000 N 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 11 12 1 0 11 21 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 21 22 1 0 22 23 3 0 M END > (7807) ST071551 > (7807) C17H16FN3OS > (7807) 329.398071289063 > (7807) > (7807) 98 > (7807) G > (7807) 7 > (7807) MyriaScreenII > (7807) http://myriascreen.com/ > (7807) CCOc1ccc(N\C(=N/C#N)SCc2ccc(cc2)F)cc1 > (7807) (2E)-3-[(4-ethoxyphenyl)amino]-3-[(4-fluorophenyl)methylthio]-2-azaprop-2-enen itrile > (7807) 4 > (7807) 4 > (7807) 3 > (7807) -5.04020404815674 > (7807) 5.51346921920776 > (7807) 1 > (7807) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -5.1400 -3.1500 0.0000 C 0 0 0 0 0 0 -5.1400 -2.1600 0.0000 O 0 0 0 0 0 0 -4.2800 -1.6600 0.0000 C 0 0 0 0 0 0 -4.2800 -0.6600 0.0000 C 0 0 0 0 0 0 -3.4100 -0.1600 0.0000 C 0 0 0 0 0 0 -3.4100 0.8400 0.0000 C 0 0 0 0 0 0 -2.5500 1.3400 0.0000 C 0 0 0 0 0 0 -2.2400 2.2900 0.0000 C 0 0 0 0 0 0 -2.7300 3.1500 0.0000 N 0 0 0 0 0 0 -1.2200 2.2900 0.0000 N 0 0 0 0 0 0 -0.9100 1.3400 0.0000 C 0 0 0 0 0 0 -0.0500 0.8400 0.0000 N 0 0 0 0 0 0 0.8200 1.3400 0.0000 C 0 0 0 0 0 0 1.6800 0.8400 0.0000 C 0 0 0 0 0 0 2.5500 1.3400 0.0000 C 0 0 0 0 0 0 2.5500 2.3400 0.0000 C 0 0 0 0 0 0 1.6800 2.8400 0.0000 C 0 0 0 0 0 0 0.8200 2.3400 0.0000 C 0 0 0 0 0 0 3.4100 2.8400 0.0000 O 0 0 0 0 0 0 4.2800 2.3400 0.0000 C 0 0 0 0 0 0 5.1400 2.8400 0.0000 C 0 0 0 0 0 0 -1.7400 0.7500 0.0000 S 0 0 0 0 0 0 -4.2800 1.3400 0.0000 O 0 0 0 0 0 0 -2.5500 -0.6600 0.0000 C 0 0 0 0 0 0 -2.5500 -1.6600 0.0000 C 0 0 0 0 0 0 -3.4100 -2.1600 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 26 1 0 4 5 1 0 5 6 1 0 5 24 2 0 6 7 1 0 6 23 2 0 7 8 2 0 7 22 1 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 11 22 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 19 20 1 0 20 21 1 0 24 25 1 0 25 26 2 0 M END > (7808) ST071560 > (7808) C19H19N3O3S > (7808) 369.444274902344 > (7808) > (7808) 98 > (7808) H > (7808) 7 > (7808) MyriaScreenII > (7808) http://myriascreen.com/ > (7808) COc1cc(ccc1)C(=O)c1c(nc(s1)Nc1ccc(cc1)OCC)N > (7808) 4-amino-2-[(4-ethoxyphenyl)amino](1,3-thiazol-5-yl) 3-methoxyphenyl ketone > (7808) 6 > (7808) 4 > (7808) 4 > (7808) -4.4695987701416 > (7808) 3.16569972038269 > (7808) 3 > (7808) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.9700 -0.9700 0.0000 C 0 0 0 0 0 0 0.1300 -1.4600 0.0000 C 0 0 0 0 0 0 0.1300 -2.4300 0.0000 C 0 0 0 0 0 0 -0.7100 -2.9200 0.0000 N 0 0 0 0 0 0 -1.5500 -2.4300 0.0000 N 0 0 0 0 0 0 -1.5500 -1.4600 0.0000 C 0 0 0 0 0 0 -2.0400 -0.6200 0.0000 C 0 0 0 0 0 0 -3.0100 -0.6200 0.0000 C 0 0 0 0 0 0 -3.5000 0.2200 0.0000 O 0 0 0 0 0 0 -3.0100 1.0700 0.0000 C 0 0 0 0 0 0 -3.5000 -1.4600 0.0000 O 0 0 0 0 0 0 0.9700 -2.9200 0.0000 O 0 0 0 0 0 0 1.8100 -2.4300 0.0000 C 0 0 0 0 0 0 1.8100 -1.4600 0.0000 C 0 0 0 0 0 0 2.6600 -0.9700 0.0000 C 0 0 0 0 0 0 3.5000 -1.4600 0.0000 N 0 0 0 0 0 0 2.6600 -2.9200 0.0000 N 0 0 0 0 0 0 0.9700 0.0000 0.0000 C 0 0 0 0 0 0 1.8200 0.4900 0.0000 C 0 0 0 0 0 0 1.8200 1.4600 0.0000 C 0 0 0 0 0 0 0.9700 1.9400 0.0000 C 0 0 0 0 0 0 0.1300 1.4600 0.0000 C 0 0 0 0 0 0 0.1300 0.4900 0.0000 C 0 0 0 0 0 0 0.9700 2.9200 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 18 1 0 2 3 1 0 2 6 2 0 3 4 2 0 3 12 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 11 2 0 9 10 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 3 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (7809) ST071656 > (7809) C16H13ClN4O3 > (7809) 344.757080078125 > (7809) > (7809) 98 > (7809) A > (7809) 8 > (7809) MyriaScreenII > (7809) http://myriascreen.com/ > (7809) c12C(c3ccc(Cl)cc3)C(=C(N)Oc1n[nH]c2CC(OC)=O)C#N > (7809) methyl 2-[6-amino-4-(4-chlorophenyl)-5-cyano-4H-pyrano[2,3-c]pyrazol-3-yl]acet ate > (7809) 7 > (7809) 4 > (7809) 3 > (7809) -3.82027649879456 > (7809) 2.08319330215454 > (7809) 3 > (7809) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.4200 0.7300 0.0000 C 0 0 0 0 0 0 0.4200 1.7000 0.0000 C 0 0 0 0 0 0 1.2600 2.1900 0.0000 N 0 0 0 0 0 0 -1.2600 1.7000 0.0000 N 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 0.2500 0.0000 N 0 0 0 0 0 0 -2.9400 0.7300 0.0000 C 0 0 0 0 0 0 -2.9500 1.7000 0.0000 C 0 0 0 0 0 0 -3.7900 2.1800 0.0000 C 0 0 0 0 0 0 -4.6300 1.7000 0.0000 C 0 0 0 0 0 0 -4.6300 0.7300 0.0000 C 0 0 0 0 0 0 -3.7800 0.2400 0.0000 C 0 0 0 0 0 0 -5.4700 2.1800 0.0000 F 0 0 0 0 0 0 -3.7900 3.1500 0.0000 Cl 0 0 0 0 0 0 -0.4200 0.2500 0.0000 S 0 0 0 0 0 0 1.2600 0.2500 0.0000 C 0 0 0 0 0 0 2.1000 0.7300 0.0000 C 0 0 0 0 0 0 2.1000 1.7000 0.0000 C 0 0 0 0 0 0 2.9400 2.1900 0.0000 C 0 0 0 0 0 0 3.7800 1.7000 0.0000 C 0 0 0 0 0 0 3.7800 0.7300 0.0000 C 0 0 0 0 0 0 2.9400 0.2400 0.0000 C 0 0 0 0 0 0 4.6200 0.2400 0.0000 O 0 0 0 0 0 0 5.4600 0.7300 0.0000 C 0 0 0 0 0 0 1.2300 -0.8100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 16 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 14 1 0 10 11 2 0 10 13 1 0 11 12 1 0 16 17 1 0 16 25 2 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 1 0 M END > (7810) ST071702 > (7810) C17H13ClFN3O2S > (7810) 377.826354980469 > (7810) > (7810) 98 > (7810) B > (7810) 8 > (7810) MyriaScreenII > (7810) http://myriascreen.com/ > (7810) c1(c(nc(s1)Nc1cc(Cl)c(cc1)F)N)C(c1cc(OC)ccc1)=O > (7810) 4-amino-2-[(3-chloro-4-fluorophenyl)amino](1,3-thiazol-5-yl) 3-methoxyphenyl k etone > (7810) 5 > (7810) 4 > (7810) 3 > (7810) -4.39131164550781 > (7810) 3.26209378242493 > (7810) 2 > (7810) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.5400 -2.6600 0.0000 C 0 0 0 0 0 0 -3.4100 -2.1600 0.0000 C 0 0 0 0 0 0 -3.4100 -1.1600 0.0000 C 0 0 0 0 0 0 -2.5400 -0.6600 0.0000 C 0 0 0 0 0 0 -1.6800 -1.1600 0.0000 C 0 0 0 0 0 0 -1.6800 -2.1600 0.0000 C 0 0 0 0 0 0 -2.5400 0.3400 0.0000 N 0 0 0 0 0 0 -1.6800 0.8400 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 S 0 0 0 0 0 0 -0.0600 0.8400 0.0000 C 0 0 0 0 0 0 -0.3700 1.7900 0.0000 C 0 0 0 0 0 0 -1.3700 1.7900 0.0000 N 0 0 0 0 0 0 0.1300 2.6600 0.0000 N 0 0 0 0 0 0 0.8100 0.3400 0.0000 C 0 0 0 0 0 0 1.6800 0.8400 0.0000 C 0 0 0 0 0 0 2.5400 0.3400 0.0000 C 0 0 0 0 0 0 3.4100 0.8400 0.0000 C 0 0 0 0 0 0 3.4100 1.8400 0.0000 C 0 0 0 0 0 0 2.5400 2.3400 0.0000 C 0 0 0 0 0 0 1.6800 1.8400 0.0000 C 0 0 0 0 0 0 4.2700 2.3400 0.0000 Cl 0 0 0 0 0 0 0.8100 -0.6600 0.0000 O 0 0 0 0 0 0 -4.2700 -0.6600 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 23 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 11 13 1 0 14 15 1 0 14 22 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (7811) ST071711 > (7811) C16H11ClFN3OS > (7811) 347.800048828125 > (7811) > (7811) 98 > (7811) C > (7811) 8 > (7811) MyriaScreenII > (7811) http://myriascreen.com/ > (7811) c1cc(c(cc1)Nc1nc(c(s1)C(c1ccc(cc1)Cl)=O)N)F > (7811) 4-amino-2-[(2-fluorophenyl)amino](1,3-thiazol-5-yl) 4-chlorophenyl ketone > (7811) 4 > (7811) 4 > (7811) 1 > (7811) -4.27790451049805 > (7811) 3.27992177009583 > (7811) 1 > (7811) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0100 0.0000 C 0 0 0 0 0 0 0.4300 -2.0100 0.0000 C 0 0 0 0 0 0 1.3000 -2.5200 0.0000 O 0 0 0 0 0 0 2.1700 -2.0100 0.0000 C 0 0 0 0 0 0 2.1700 -1.0100 0.0000 C 0 0 0 0 0 0 3.0400 -0.5000 0.0000 C 0 0 0 0 0 0 3.9200 -1.0100 0.0000 N 0 0 0 0 0 0 3.0500 -2.5200 0.0000 N 0 0 0 0 0 0 -0.3400 -2.3900 0.0000 N 0 0 0 0 0 0 -1.0900 -1.9500 0.0000 N 0 0 0 0 0 0 -1.0900 -1.0100 0.0000 C 0 0 0 0 0 0 -1.5600 -0.1900 0.0000 C 0 0 0 0 0 0 -2.5000 -0.1900 0.0000 C 0 0 0 0 0 0 -2.9700 0.6300 0.0000 O 0 0 0 0 0 0 -3.9200 0.6300 0.0000 C 0 0 0 0 0 0 -2.9700 -1.0100 0.0000 O 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0100 0.0000 C 0 0 0 0 0 0 2.1700 2.0100 0.0000 C 0 0 0 0 0 0 1.3000 2.5200 0.0000 C 0 0 0 0 0 0 0.4300 2.0100 0.0000 C 0 0 0 0 0 0 0.4300 1.0100 0.0000 C 0 0 0 0 0 0 3.0500 0.5000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 12 2 0 3 4 1 0 3 10 2 0 4 5 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 3 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 2 0 15 16 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 24 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (7812) ST071738 > (7812) C16H13ClN4O3 > (7812) 344.757080078125 > (7812) > (7812) 98 > (7812) D > (7812) 8 > (7812) MyriaScreenII > (7812) http://myriascreen.com/ > (7812) c12C(c3c(cccc3)Cl)C(=C(N)Oc1n[nH]c2CC(OC)=O)C#N > (7812) methyl 2-[6-amino-4-(2-chlorophenyl)-5-cyano-4H-pyrano[2,3-c]pyrazol-3-yl]acet ate > (7812) 7 > (7812) 4 > (7812) 4 > (7812) -3.83856010437012 > (7812) 2.14605975151062 > (7812) 3 > (7812) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0100 0.0000 C 0 0 0 0 0 0 0.4300 -2.0100 0.0000 C 0 0 0 0 0 0 1.3000 -2.5200 0.0000 O 0 0 0 0 0 0 2.1700 -2.0100 0.0000 C 0 0 0 0 0 0 2.1700 -1.0100 0.0000 C 0 0 0 0 0 0 3.0400 -0.5000 0.0000 C 0 0 0 0 0 0 3.9200 -1.0100 0.0000 N 0 0 0 0 0 0 3.0500 -2.5200 0.0000 N 0 0 0 0 0 0 -0.3400 -2.3900 0.0000 N 0 0 0 0 0 0 -1.0900 -1.9500 0.0000 N 0 0 0 0 0 0 -1.0900 -1.0100 0.0000 C 0 0 0 0 0 0 -1.5600 -0.1900 0.0000 C 0 0 0 0 0 0 -2.5000 -0.1900 0.0000 C 0 0 0 0 0 0 -2.9700 0.6300 0.0000 O 0 0 0 0 0 0 -3.9200 0.6300 0.0000 C 0 0 0 0 0 0 -2.9700 -1.0100 0.0000 O 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0100 0.0000 C 0 0 0 0 0 0 2.1700 2.0100 0.0000 C 0 0 0 0 0 0 1.3000 2.5200 0.0000 C 0 0 0 0 0 0 0.4300 2.0100 0.0000 C 0 0 0 0 0 0 0.4300 1.0100 0.0000 C 0 0 0 0 0 0 3.0500 0.5000 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 12 2 0 3 4 1 0 3 10 2 0 4 5 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 3 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 2 0 15 16 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 24 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (7813) ST071739 > (7813) C16H13FN4O3 > (7813) 328.302795410156 > (7813) > (7813) 98 > (7813) E > (7813) 8 > (7813) MyriaScreenII > (7813) http://myriascreen.com/ > (7813) c12C(c3c(cccc3)F)C(=C(N)Oc1n[nH]c2CC(OC)=O)C#N > (7813) methyl 2-[6-amino-5-cyano-4-(2-fluorophenyl)-4H-pyrano[2,3-c]pyrazol-3-yl]acet ate > (7813) 7 > (7813) 4 > (7813) 4 > (7813) -3.61139726638794 > (7813) 1.62208831310272 > (7813) 3 > (7813) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.2800 -1.7500 0.0000 C 0 0 0 0 0 0 0.5900 -1.2500 0.0000 C 0 0 0 0 0 0 0.5900 -0.2500 0.0000 C 0 0 0 0 0 0 1.4600 0.2500 0.0000 C 0 0 0 0 0 0 1.4600 1.2500 0.0000 C 0 0 0 0 0 0 0.5900 1.7500 0.0000 C 0 0 0 0 0 0 -0.2800 1.2500 0.0000 C 0 0 0 0 0 0 -0.2800 0.2500 0.0000 C 0 0 0 0 0 0 0.5900 2.7500 0.0000 C 0 0 0 0 0 0 -0.2800 3.2500 0.0000 O 0 0 0 0 0 0 -1.1400 2.7500 0.0000 C 0 0 0 0 0 0 1.4600 3.2500 0.0000 O 0 0 0 0 0 0 1.4600 -1.7500 0.0000 C 0 0 0 0 0 0 1.4600 -2.7500 0.0000 C 0 0 0 0 0 0 0.5900 -3.2500 0.0000 O 0 0 0 0 0 0 -0.2800 -2.7500 0.0000 C 0 0 0 0 0 0 -1.0400 -3.1300 0.0000 N 0 0 0 0 0 0 -1.7800 -2.6900 0.0000 N 0 0 0 0 0 0 -1.7800 -1.7500 0.0000 C 0 0 0 0 0 0 -2.2500 -0.9400 0.0000 C 0 0 0 0 0 0 -1.7800 -0.1300 0.0000 C 0 0 0 0 0 0 -3.1900 -0.9400 0.0000 C 0 0 0 0 0 0 2.3300 -3.2500 0.0000 N 0 0 0 0 0 0 2.3300 -1.2500 0.0000 C 0 0 0 0 0 0 3.1900 -1.7500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 19 2 0 2 3 1 0 2 13 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 9 12 2 0 10 11 1 0 13 14 2 0 13 24 1 0 14 15 1 0 14 23 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 24 25 3 0 M END > (7814) ST071763 > (7814) C18H18N4O3 > (7814) 338.366088867188 > (7814) > (7814) 98 > (7814) F > (7814) 8 > (7814) MyriaScreenII > (7814) http://myriascreen.com/ > (7814) c12C(c3ccc(C(OC)=O)cc3)C(=C(N)Oc1n[nH]c2C(C)C)C#N > (7814) methyl 4-[6-amino-5-cyano-3-(methylethyl)-4H-pyrano[2,3-c]pyrazol-4-yl]benzoat e > (7814) 7 > (7814) 4 > (7814) 2 > (7814) -4.18624830245972 > (7814) 3.04616093635559 > (7814) 3 > (7814) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.4000 -1.4500 0.0000 C 0 0 0 0 0 0 0.4900 -0.9600 0.0000 C 0 0 0 0 0 0 1.3300 -1.4500 0.0000 C 0 0 0 0 0 0 1.3300 -2.4600 0.0000 C 0 0 0 0 0 0 0.4900 -2.9900 0.0000 O 0 0 0 0 0 0 -0.4000 -2.4600 0.0000 C 0 0 0 0 0 0 -1.2800 -2.9300 0.0000 C 0 0 0 0 0 0 -2.1300 -2.4200 0.0000 C 0 0 0 0 0 0 2.1900 -2.9700 0.0000 N 0 0 0 0 0 0 2.1700 -0.9200 0.0000 C 0 0 0 0 0 0 3.0100 -0.4000 0.0000 N 0 0 0 0 0 0 0.4900 0.0500 0.0000 C 0 0 0 0 0 0 1.3300 0.5600 0.0000 C 0 0 0 0 0 0 1.3300 1.5600 0.0000 C 0 0 0 0 0 0 0.4900 2.0600 0.0000 C 0 0 0 0 0 0 -0.4000 1.5600 0.0000 C 0 0 0 0 0 0 -0.4000 0.5600 0.0000 C 0 0 0 0 0 0 0.4900 2.9900 0.0000 Cl 0 0 0 0 0 0 -1.2700 -0.9500 0.0000 C 0 0 0 0 0 0 -2.1500 -1.4700 0.0000 O 0 0 0 0 0 0 -1.2400 0.0700 0.0000 O 0 0 0 0 0 0 -2.1100 0.5700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 19 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 3 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 19 20 2 0 19 21 1 0 21 22 1 0 M END > (7815) ST071801 > (7815) C16H15ClN2O3 > (7815) 318.759490966797 > (7815) > (7815) 98 > (7815) G > (7815) 8 > (7815) MyriaScreenII > (7815) http://myriascreen.com/ > (7815) C=1(C(C(C#N)=C(OC1CC)N)c1ccc(cc1)Cl)C(=O)OC > (7815) methyl 6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate > (7815) 5 > (7815) 4 > (7815) 3 > (7815) -4.21979284286499 > (7815) 3.19425892829895 > (7815) 3 > (7815) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.4000 -0.9800 0.0000 C 0 0 0 0 0 0 0.4900 -0.5000 0.0000 C 0 0 0 0 0 0 1.3200 -0.9800 0.0000 C 0 0 0 0 0 0 1.3200 -1.9800 0.0000 C 0 0 0 0 0 0 0.4900 -2.5200 0.0000 O 0 0 0 0 0 0 -0.4000 -1.9800 0.0000 C 0 0 0 0 0 0 -1.2800 -2.4600 0.0000 C 0 0 0 0 0 0 -2.1300 -1.9500 0.0000 C 0 0 0 0 0 0 2.1900 -2.4800 0.0000 N 0 0 0 0 0 0 2.1600 -0.4500 0.0000 C 0 0 0 0 0 0 3.0000 0.0700 0.0000 N 0 0 0 0 0 0 0.4900 0.5100 0.0000 C 0 0 0 0 0 0 1.3200 1.0200 0.0000 C 0 0 0 0 0 0 2.1700 0.5100 0.0000 F 0 0 0 0 0 0 1.3200 2.0400 0.0000 C 0 0 0 0 0 0 0.4900 2.5200 0.0000 C 0 0 0 0 0 0 -0.4000 2.0400 0.0000 C 0 0 0 0 0 0 -0.4000 1.0200 0.0000 C 0 0 0 0 0 0 -1.2700 -0.4800 0.0000 C 0 0 0 0 0 0 -2.1500 -0.9800 0.0000 O 0 0 0 0 0 0 -1.2200 0.5500 0.0000 O 0 0 0 0 0 0 -2.0700 1.0600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 19 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 3 0 12 13 1 0 12 18 2 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 2 0 19 21 1 0 21 22 1 0 M END > (7816) ST071802 > (7816) C16H15FN2O3 > (7816) 302.30517578125 > (7816) > (7816) 98 > (7816) H > (7816) 8 > (7816) MyriaScreenII > (7816) http://myriascreen.com/ > (7816) C=1(C(C(C#N)=C(OC1CC)N)c1c(F)cccc1)C(=O)OC > (7816) methyl 6-amino-5-cyano-2-ethyl-4-(2-fluorophenyl)-4H-pyran-3-carboxylate > (7816) 5 > (7816) 4 > (7816) 4 > (7816) -4.01124668121338 > (7816) 2.7334885597229 > (7816) 3 > (7816) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8300 -0.9900 0.0000 C 0 0 0 0 0 0 0.0300 -0.4900 0.0000 C 0 0 0 0 0 0 0.8800 -0.9900 0.0000 C 0 0 0 0 0 0 0.8800 -1.9800 0.0000 C 0 0 0 0 0 0 0.0200 -2.4800 0.0000 O 0 0 0 0 0 0 -0.8300 -1.9800 0.0000 C 0 0 0 0 0 0 -1.7200 -2.4800 0.0000 C 0 0 0 0 0 0 -2.6100 -1.9700 0.0000 C 0 0 0 0 0 0 1.7400 -2.4800 0.0000 N 0 0 0 0 0 0 1.7500 -0.5000 0.0000 C 0 0 0 0 0 0 2.6100 0.0000 0.0000 N 0 0 0 0 0 0 0.0300 0.5100 0.0000 C 0 0 0 0 0 0 -0.8300 1.0100 0.0000 C 0 0 0 0 0 0 -0.8300 1.9900 0.0000 C 0 0 0 0 0 0 0.0400 2.4800 0.0000 N 0 0 0 0 0 0 0.8900 1.9900 0.0000 C 0 0 0 0 0 0 0.8900 1.0100 0.0000 C 0 0 0 0 0 0 -1.7100 -0.4800 0.0000 C 0 0 0 0 0 0 -2.6100 -1.0000 0.0000 O 0 0 0 0 0 0 -1.7000 0.5500 0.0000 O 0 0 0 0 0 0 -2.5800 1.0700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 18 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 3 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 2 0 18 20 1 0 20 21 1 0 M END > (7817) ST071805 > (7817) C15H15N3O3 > (7817) 285.302520751953 > (7817) > (7817) 98 > (7817) A > (7817) 9 > (7817) MyriaScreenII > (7817) http://myriascreen.com/ > (7817) C=1(C(C(C#N)=C(OC1CC)N)c1ccncc1)C(=O)OC > (7817) methyl 6-amino-5-cyano-2-ethyl-4-(4-pyridyl)-4H-pyran-3-carboxylate > (7817) 6 > (7817) 4 > (7817) 3 > (7817) -3.43037104606628 > (7817) 0.856324434280396 > (7817) 3 > (7817) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -0.4400 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 0.4300 -2.7500 0.0000 O 0 0 0 0 0 0 -0.4400 -2.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -3.7500 0.0000 C 0 0 0 0 0 0 2.1700 -2.7500 0.0000 N 0 0 0 0 0 0 2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 N 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4400 0.7500 0.0000 C 0 0 0 0 0 0 -0.4400 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 2.2500 0.0000 C 0 0 0 0 0 0 0.4300 3.2500 0.0000 C 0 0 0 0 0 0 1.3000 3.7500 0.0000 O 0 0 0 0 0 0 -0.4400 3.7500 0.0000 O 0 0 0 0 0 0 -1.3000 3.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 O 0 0 0 0 0 0 -2.1600 -1.2500 0.0000 O 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 22 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 3 0 12 13 1 0 12 21 2 0 13 14 2 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 16 18 1 0 18 19 1 0 20 21 1 0 22 23 2 0 22 24 1 0 24 25 1 0 M END > (7818) ST071822 > (7818) C18H18N2O5 > (7818) 342.351409912109 > (7818) > (7818) 98 > (7818) B > (7818) 9 > (7818) MyriaScreenII > (7818) http://myriascreen.com/ > (7818) C=1(C(C(C#N)=C(OC1CC)N)c1ccc(C(=O)OC)cc1)C(=O)OC > (7818) methyl 6-amino-5-cyano-2-ethyl-4-[4-(methoxycarbonyl)phenyl]-4H-pyran-3-carbox ylate > (7818) 7 > (7818) 4 > (7818) 4 > (7818) -4.20035362243652 > (7818) 2.68016648292542 > (7818) 5 > (7818) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 1.3000 -0.9800 0.0000 C 0 0 0 0 0 0 1.3000 -1.9700 0.0000 C 0 0 0 0 0 0 2.1600 -2.5000 0.0000 N 0 0 0 0 0 0 0.4200 -2.4700 0.0000 O 0 0 0 0 0 0 -0.4200 -1.9700 0.0000 C 0 0 0 0 0 0 -1.3000 -2.4700 0.0000 C 0 0 0 0 0 0 2.1600 -0.4500 0.0000 C 0 0 0 0 0 0 3.0200 0.0800 0.0000 N 0 0 0 0 0 0 0.4200 0.5100 0.0000 C 0 0 0 0 0 0 1.2800 1.0100 0.0000 C 0 0 0 0 0 0 1.2800 2.0000 0.0000 C 0 0 0 0 0 0 0.4200 2.5000 0.0000 C 0 0 0 0 0 0 -0.4600 2.0000 0.0000 C 0 0 0 0 0 0 -0.4400 1.0100 0.0000 C 0 0 0 0 0 0 2.1400 0.5100 0.0000 C 0 0 0 0 0 0 -1.3000 -0.4500 0.0000 C 0 0 0 0 0 0 -2.1600 -0.9400 0.0000 O 0 0 0 0 0 0 -3.0200 -0.4100 0.0000 C 0 0 0 0 0 0 -1.2800 0.5500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 18 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 3 0 11 12 2 0 11 16 1 0 12 13 1 0 12 17 1 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 1 0 18 21 2 0 19 20 1 0 M END > (7819) ST071886 > (7819) C16H16N2O3 > (7819) 284.314727783203 > (7819) > (7819) 98 > (7819) C > (7819) 9 > (7819) MyriaScreenII > (7819) http://myriascreen.com/ > (7819) C=1(C(C(C#N)=C(OC1C)N)c1c(C)cccc1)C(=O)OC > (7819) methyl 6-amino-5-cyano-2-methyl-4-(2-methylphenyl)-4H-pyran-3-carboxylate > (7819) 5 > (7819) 4 > (7819) 3 > (7819) -3.95773410797119 > (7819) 2.5874080657959 > (7819) 3 > (7819) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.5200 -1.6200 0.0000 C 0 0 0 0 0 0 -0.0400 -0.8100 0.0000 C 0 0 0 0 0 0 -1.0000 -1.1200 0.0000 C 0 0 0 0 0 0 -1.0000 -2.1200 0.0000 C 0 0 0 0 0 0 -1.8800 -2.6200 0.0000 N 0 0 0 0 0 0 -2.7500 -2.1200 0.0000 C 0 0 0 0 0 0 -3.6100 -2.6200 0.0000 C 0 0 0 0 0 0 -2.7500 -1.1200 0.0000 C 0 0 0 0 0 0 -1.8800 -0.6200 0.0000 C 0 0 0 0 0 0 -1.8800 0.3700 0.0000 C 0 0 0 0 0 0 -0.0400 -2.4000 0.0000 S 0 0 0 0 0 0 0.2700 0.1600 0.0000 N 0 0 0 0 0 0 1.5200 -1.6500 0.0000 C 0 0 0 0 0 0 2.0400 -0.8100 0.0000 C 0 0 0 0 0 0 3.0500 -0.8400 0.0000 C 0 0 0 0 0 0 3.5700 0.0400 0.0000 C 0 0 0 0 0 0 3.0900 0.9100 0.0000 C 0 0 0 0 0 0 2.0700 0.9100 0.0000 C 0 0 0 0 0 0 1.5600 0.0700 0.0000 C 0 0 0 0 0 0 3.6100 1.7600 0.0000 O 0 0 0 0 0 0 3.1400 2.6200 0.0000 C 0 0 0 0 0 0 2.0000 -2.5300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 11 1 0 1 13 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 11 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 13 14 1 0 13 22 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 M END > (7820) ST071899 > (7820) C17H16N2O2S > (7820) 312.392333984375 > (7820) > (7820) 98 > (7820) D > (7820) 9 > (7820) MyriaScreenII > (7820) http://myriascreen.com/ > (7820) c1(c(c2c(cc(nc2s1)C)C)N)C(c1ccc(cc1)OC)=O > (7820) 3-amino-4,6-dimethylthiopheno[2,3-b]pyridin-2-yl 4-methoxyphenyl ketone > (7820) 4 > (7820) 4 > (7820) 1 > (7820) -4.55138158798218 > (7820) 3.88098478317261 > (7820) 2 > (7820) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.8000 -0.1400 0.0000 C 0 0 0 0 0 0 -1.4700 0.5800 0.0000 C 0 0 0 0 0 0 -2.4000 0.1600 0.0000 C 0 0 0 0 0 0 -2.2600 -0.8100 0.0000 C 0 0 0 0 0 0 -3.0700 -1.4100 0.0000 N 0 0 0 0 0 0 -4.0000 -1.0100 0.0000 C 0 0 0 0 0 0 -4.7900 -1.5800 0.0000 C 0 0 0 0 0 0 -4.1200 -0.0100 0.0000 C 0 0 0 0 0 0 -3.3200 0.5500 0.0000 C 0 0 0 0 0 0 -3.4500 1.5800 0.0000 C 0 0 0 0 0 0 -1.2800 -0.9800 0.0000 S 0 0 0 0 0 0 -1.2400 1.5800 0.0000 N 0 0 0 0 0 0 0.2300 -0.0600 0.0000 C 0 0 0 0 0 0 0.6500 0.8700 0.0000 O 0 0 0 0 0 0 0.7700 -0.8700 0.0000 N 0 0 0 0 0 0 1.7900 -0.7900 0.0000 C 0 0 0 0 0 0 2.3500 -1.5800 0.0000 C 0 0 0 0 0 0 3.3800 -1.4900 0.0000 C 0 0 0 0 0 0 3.7700 -0.6100 0.0000 C 0 0 0 0 0 0 3.2200 0.1900 0.0000 C 0 0 0 0 0 0 2.2000 0.0900 0.0000 C 0 0 0 0 0 0 4.7900 -0.4800 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 11 1 0 1 13 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 11 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (7821) ST071909 > (7821) C16H14FN3OS > (7821) 315.371185302734 > (7821) > (7821) 98 > (7821) E > (7821) 9 > (7821) MyriaScreenII > (7821) http://myriascreen.com/ > (7821) c1(c(c2c(cc(nc2s1)C)C)N)C(Nc1ccc(cc1)F)=O > (7821) (3-amino-4,6-dimethylthiopheno[2,3-b]pyridin-2-yl)-N-(4-fluorophenyl)carboxami de > (7821) 4 > (7821) 4 > (7821) 1 > (7821) -4.3663158416748 > (7821) 3.74401593208313 > (7821) 1 > (7821) 3 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 0.5300 -1.0000 0.0000 C 0 0 0 0 0 0 0.5300 -2.0000 0.0000 C 0 0 0 0 0 0 1.3900 -2.5000 0.0000 C 0 0 0 0 0 0 2.2600 -2.0000 0.0000 C 0 0 0 0 0 0 2.2600 -0.9900 0.0000 C 0 0 0 0 0 0 1.3900 -0.5000 0.0000 C 0 0 0 0 0 0 3.2100 -0.6800 0.0000 N 0 0 0 0 0 0 3.8000 -1.4900 0.0000 C 0 0 0 0 0 0 3.2200 -2.3000 0.0000 N 0 0 0 0 0 0 3.5300 -3.2500 0.0000 C 0 0 0 0 0 0 2.8700 -4.0000 0.0000 C 0 0 0 0 0 0 -0.3400 -0.5000 0.0000 N 0 0 0 0 0 0 -0.3400 0.5000 0.0000 C 0 0 0 0 0 0 0.5300 1.0000 0.0000 O 0 0 0 0 0 0 -1.2100 1.0000 0.0000 C 0 0 0 0 0 0 -1.2100 2.0000 0.0000 C 0 0 0 0 0 0 -0.3400 2.5000 0.0000 C 0 0 0 0 0 0 -0.3400 3.4900 0.0000 C 0 0 0 0 0 0 -1.2000 4.0000 0.0000 C 0 0 0 0 0 0 -2.0700 3.4900 0.0000 C 0 0 0 0 0 0 -2.0700 2.4900 0.0000 C 0 0 0 0 0 0 -2.0700 0.5000 0.0000 C 0 0 0 0 0 0 -2.9400 1.0000 0.0000 C 0 0 0 0 0 0 -3.8000 0.5000 0.0000 C 0 0 0 0 0 0 -3.8000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.9300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.0700 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 22 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (7822) ST072026 > (7822) C23H21N3O > (7822) 355.439361572266 > (7822) > (7822) 98 > (7822) F > (7822) 9 > (7822) MyriaScreenII > (7822) http://myriascreen.com/ > (7822) c1(ccc2n(cnc2c1)CC)NC(=O)C(c1ccccc1)c1ccccc1 > (7822) N-(1-ethylbenzimidazol-5-yl)-2,2-diphenylacetamide > (7822) 4 > (7822) 3 > (7822) 2 > (7822) -5.67765617370605 > (7822) 6.48325681686401 > (7822) 1 > (7822) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -3.6200 -0.0300 0.0000 C 0 0 0 0 0 0 -3.6200 -1.0400 0.0000 C 0 0 0 0 0 0 -2.7600 -1.5300 0.0000 C 0 0 0 0 0 0 -1.9000 -1.0400 0.0000 C 0 0 0 0 0 0 -1.9000 -0.0300 0.0000 C 0 0 0 0 0 0 -2.7600 0.4600 0.0000 C 0 0 0 0 0 0 -0.9400 0.2800 0.0000 C 0 0 0 0 0 0 -0.3500 -0.5300 0.0000 C 0 0 0 0 0 0 -0.9400 -1.3500 0.0000 N 0 0 0 0 0 0 -0.6300 -2.2900 0.0000 C 0 0 0 0 0 0 -1.3000 -3.0400 0.0000 C 0 0 0 0 0 0 -2.2700 -2.8300 0.0000 C 0 0 0 0 0 0 -2.9400 -3.5700 0.0000 C 0 0 0 0 0 0 -2.6300 -4.5200 0.0000 C 0 0 0 0 0 0 -1.6500 -4.7200 0.0000 C 0 0 0 0 0 0 -0.9900 -3.9800 0.0000 C 0 0 0 0 0 0 -0.0300 -4.2400 0.0000 Cl 0 0 0 0 0 0 -0.6300 1.2300 0.0000 C 0 0 0 0 0 0 0.3400 1.4400 0.0000 O 0 0 0 0 0 0 -1.3100 1.9700 0.0000 C 0 0 0 0 0 0 -2.2900 1.7600 0.0000 O 0 0 0 0 0 0 -1.0000 2.9200 0.0000 N 0 0 0 0 0 0 -0.0200 3.1300 0.0000 C 0 0 0 0 0 0 0.7200 2.4600 0.0000 S 0 0 0 0 0 0 1.5900 2.9600 0.0000 C 0 0 0 0 0 0 1.3700 3.9400 0.0000 C 0 0 0 0 0 0 0.3800 4.0400 0.0000 N 0 0 0 0 0 0 2.0000 4.7200 0.0000 C 0 0 0 0 0 0 3.0100 4.7200 0.0000 C 0 0 0 0 0 0 3.6200 3.9300 0.0000 C 0 0 0 0 0 0 3.4000 2.9500 0.0000 C 0 0 0 0 0 0 2.4900 2.5200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 18 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 2 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 23 27 2 0 24 25 1 0 25 26 2 0 25 32 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 M END > (7823) ST072073 > (7823) C25H22ClN3O2S > (7823) 463.987396240234 > (7823) > (7823) 98 > (7823) G > (7823) 9 > (7823) MyriaScreenII > (7823) http://myriascreen.com/ > (7823) c1cc2c(C(=O)C(=O)Nc3sc4c(n3)CCCCC4)cn(c2cc1)Cc1c(cccc1)Cl > (7823) 2-{1-[(2-chlorophenyl)methyl]indol-3-yl}-2-oxo-N-(4,5,6,7,8-pentahydrocyclohep ta[1,2-d]1,3-thiazol-2-yl)acetamide > (7823) 5 > (7823) 3 > (7823) 4 > (7823) -6.29391670227051 > (7823) 7.26589870452881 > (7823) 2 > (7823) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -3.8300 2.0700 0.0000 C 0 0 0 0 0 0 -3.8300 1.0700 0.0000 C 0 0 0 0 0 0 -2.9700 0.5700 0.0000 C 0 0 0 0 0 0 -2.1000 1.0700 0.0000 C 0 0 0 0 0 0 -2.1100 2.0700 0.0000 C 0 0 0 0 0 0 -2.9700 2.5700 0.0000 C 0 0 0 0 0 0 -2.9800 3.5600 0.0000 O 0 0 0 0 0 0 -3.8400 4.0500 0.0000 C 0 0 0 0 0 0 -1.2500 2.5800 0.0000 C 0 0 0 0 0 0 -0.3800 2.0800 0.0000 C 0 0 0 0 0 0 -0.3800 1.0800 0.0000 O 0 0 0 0 0 0 -1.2400 0.5800 0.0000 C 0 0 0 0 0 0 -1.2400 -0.4100 0.0000 C 0 0 0 0 0 0 -0.3800 -0.9000 0.0000 C 0 0 0 0 0 0 -0.3700 -1.9000 0.0000 C 0 0 0 0 0 0 -1.2400 -2.4000 0.0000 C 0 0 0 0 0 0 -2.1000 -1.9100 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9200 0.0000 C 0 0 0 0 0 0 0.4900 -2.3900 0.0000 N 0 0 0 0 0 0 1.3500 -1.8800 0.0000 C 0 0 0 0 0 0 1.3400 -0.8900 0.0000 O 0 0 0 0 0 0 2.2300 -2.3800 0.0000 C 0 0 0 0 0 0 2.3400 -3.3900 0.0000 C 0 0 0 0 0 0 3.3400 -3.6000 0.0000 O 0 0 0 0 0 0 3.8400 -2.7100 0.0000 C 0 0 0 0 0 0 3.1600 -1.9600 0.0000 C 0 0 0 0 0 0 1.6000 -4.0800 0.0000 C 0 0 0 0 0 0 0.4800 2.5700 0.0000 C 0 0 0 0 0 0 0.4900 3.5800 0.0000 C 0 0 0 0 0 0 -0.3800 4.0800 0.0000 C 0 0 0 0 0 0 -1.2600 3.5800 0.0000 C 0 0 0 0 0 0 -2.9600 -0.4200 0.0000 O 0 0 0 0 0 0 -3.8300 -0.9100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 32 1 0 4 5 1 0 4 12 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 31 1 0 10 11 1 0 10 28 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 22 26 1 0 23 24 1 0 23 27 1 0 24 25 1 0 25 26 2 0 28 29 1 0 29 30 1 0 30 31 1 0 32 33 1 0 M END > (7824) ST072090 > (7824) C27H29NO5 > (7824) 447.531005859375 > (7824) > (7824) 98 > (7824) H > (7824) 9 > (7824) MyriaScreenII > (7824) http://myriascreen.com/ > (7824) c1c(c2c(C(OC3C2CCCC3)c2cc(ccc2)NC(=O)c2c(occ2)C)c(OC)c1)OC > (7824) N-[3-(7,10-dimethoxy(1,2,3,4,10b,4a-hexahydro-6H-benzo[c]chromen-6-yl))phenyl] (2-methyl(3-furyl))carboxamide > (7824) 6 > (7824) 3 > (7824) 4 > (7824) -5.90691041946411 > (7824) 6.29086685180664 > (7824) 5 > (7824) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0.8600 -3.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.4900 0.0000 C 0 0 0 0 0 0 0.8600 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -3.0000 0.0000 O 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 O 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 N 0 0 0 0 0 0 -1.7300 2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 3.0000 0.0000 O 0 0 0 0 0 0 -0.8700 3.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 8 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > (7825) ST072119 > (7825) C10H13NO3 > (7825) 195.218154907227 > (7825) > (7825) 98 > (7825) A > (7825) 10 > (7825) MyriaScreenII > (7825) http://myriascreen.com/ > (7825) c1(OCCNC(=O)C)ccc(O)cc1 > (7825) N-[2-(4-hydroxyphenoxy)ethyl]acetamide > (7825) 4 > (7825) 4 > (7825) 4 > (7825) -2.95452380180359 > (7825) 1.01043474674225 > (7825) 3 > (7825) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.5700 -0.2300 0.0000 C 0 0 0 0 0 0 -1.5700 -0.2300 0.0000 N 0 0 0 0 0 0 -1.2500 0.7200 0.0000 C 0 0 0 0 0 0 -2.0700 1.3100 0.0000 S 0 0 0 0 0 0 -2.8700 0.7200 0.0000 C 0 0 0 0 0 0 -3.8300 1.0300 0.0000 C 0 0 0 0 0 0 -4.0300 2.0000 0.0000 O 0 0 0 0 0 0 -4.5700 0.3600 0.0000 C 0 0 0 0 0 0 -0.3000 1.0200 0.0000 N 0 0 0 0 0 0 0.6500 1.3400 0.0000 C 0 0 0 0 0 0 0.8600 2.3100 0.0000 O 0 0 0 0 0 0 1.3900 0.6700 0.0000 C 0 0 0 0 0 0 1.1800 -0.3100 0.0000 C 0 0 0 0 0 0 1.9200 -0.9800 0.0000 C 0 0 0 0 0 0 2.8700 -0.6700 0.0000 C 0 0 0 0 0 0 3.0800 0.3200 0.0000 C 0 0 0 0 0 0 2.3300 0.9800 0.0000 C 0 0 0 0 0 0 3.6200 -1.3300 0.0000 N 0 0 0 0 0 0 3.4100 -2.3100 0.0000 C 0 0 0 0 0 0 4.5700 -1.0200 0.0000 C 0 0 0 0 0 0 -3.1500 -1.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 21 1 0 2 3 2 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 18 20 1 0 M END > (7826) ST072210 > (7826) C15H17N3O2S > (7826) 303.385009765625 > (7826) > (7826) 98 > (7826) B > (7826) 10 > (7826) MyriaScreenII > (7826) http://myriascreen.com/ > (7826) c1(c(C(=O)C)sc(n1)NC(=O)c1ccc(cc1)N(C)C)C > (7826) N-(5-acetyl-4-methyl(1,3-thiazol-2-yl))[4-(dimethylamino)phenyl]carboxamide > (7826) 5 > (7826) 4 > (7826) 1 > (7826) -4.0015230178833 > (7826) 2.19912099838257 > (7826) 2 > (7826) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.6000 -1.6100 0.0000 C 0 0 0 0 0 0 -3.6000 -2.6200 0.0000 C 0 0 0 0 0 0 -2.7400 -3.1100 0.0000 C 0 0 0 0 0 0 -1.8800 -2.6200 0.0000 C 0 0 0 0 0 0 -1.8800 -1.6100 0.0000 C 0 0 0 0 0 0 -2.7400 -1.1100 0.0000 C 0 0 0 0 0 0 -0.9200 -1.3000 0.0000 C 0 0 0 0 0 0 -0.3300 -2.1100 0.0000 C 0 0 0 0 0 0 -0.9200 -2.9300 0.0000 N 0 0 0 0 0 0 -0.6100 -0.3500 0.0000 C 0 0 0 0 0 0 0.3700 -0.1400 0.0000 C 0 0 0 0 0 0 1.0400 -0.8800 0.0000 O 0 0 0 0 0 0 0.6800 0.8100 0.0000 N 0 0 0 0 0 0 1.6500 1.0200 0.0000 C 0 0 0 0 0 0 2.3200 0.2700 0.0000 C 0 0 0 0 0 0 3.3000 0.4800 0.0000 C 0 0 0 0 0 0 3.6000 1.4300 0.0000 C 0 0 0 0 0 0 2.9300 2.1700 0.0000 C 0 0 0 0 0 0 1.9600 1.9600 0.0000 C 0 0 0 0 0 0 1.2900 2.7000 0.0000 C 0 0 0 0 0 0 3.2400 3.1100 0.0000 F 0 0 0 0 0 0 -1.2800 0.3900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 10 22 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 M END > (7827) ST072215 > (7827) C17H13FN2O2 > (7827) 296.300903320313 > (7827) > (7827) 98 > (7827) C > (7827) 10 > (7827) MyriaScreenII > (7827) http://myriascreen.com/ > (7827) c1ccc2c(c1)c(c[nH]2)C(C(=O)Nc1cccc(c1C)F)=O > (7827) N-(3-fluoro-2-methylphenyl)-2-indol-3-yl-2-oxoacetamide > (7827) 4 > (7827) 4 > (7827) 2 > (7827) -4.17594003677368 > (7827) 3.29167652130127 > (7827) 2 > (7827) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.4300 0.7500 0.0000 C 0 0 0 0 0 0 -3.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.5700 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7000 0.7500 0.0000 C 0 0 0 0 0 0 -2.5700 1.2500 0.0000 C 0 0 0 0 0 0 -0.8300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8300 -1.7500 0.0000 O 0 0 0 0 0 0 0.0300 -0.2500 0.0000 N 0 0 0 0 0 0 0.9000 -0.7500 0.0000 C 0 0 0 0 0 0 0.8900 -1.7500 0.0000 C 0 0 0 0 0 0 1.7600 -2.2500 0.0000 C 0 0 0 0 0 0 2.6300 -1.7400 0.0000 C 0 0 0 0 0 0 2.6200 -0.7400 0.0000 C 0 0 0 0 0 0 1.7500 -0.2500 0.0000 C 0 0 0 0 0 0 3.5700 -0.4300 0.0000 S 0 0 0 0 0 0 4.1600 -1.2300 0.0000 C 0 0 0 0 0 0 3.5800 -2.0500 0.0000 N 0 0 0 0 0 0 5.1600 -1.2200 0.0000 C 0 0 0 0 0 0 -4.3000 1.2500 0.0000 N 0 0 0 0 0 0 -4.3000 2.2500 0.0000 C 0 0 0 0 0 0 -5.1600 0.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 18 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 20 21 1 0 20 22 1 0 M END > (7828) ST072217 > (7828) C17H17N3OS > (7828) 311.407592773438 > (7828) > (7828) 98 > (7828) D > (7828) 10 > (7828) MyriaScreenII > (7828) http://myriascreen.com/ > (7828) c1(ccc(cc1)C(=O)Nc1ccc2c(c1)sc(n2)C)N(C)C > (7828) [4-(dimethylamino)phenyl]-N-(2-methylbenzothiazol-6-yl)carboxamide > (7828) 4 > (7828) 4 > (7828) 0 > (7828) -4.7558708190918 > (7828) 4.41097784042358 > (7828) 1 > (7828) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.7300 2.8700 0.0000 S 0 0 0 0 0 0 0.4100 1.9200 0.0000 C 0 0 0 0 0 0 -0.5900 1.9200 0.0000 N 0 0 0 0 0 0 -0.8900 2.8800 0.0000 N 0 0 0 0 0 0 -0.0800 3.4600 0.0000 C 0 0 0 0 0 0 -0.0800 4.4600 0.0000 C 0 0 0 0 0 0 -0.9400 4.9600 0.0000 C 0 0 0 0 0 0 0.7900 4.9500 0.0000 C 0 0 0 0 0 0 -1.0500 4.2000 0.0000 C 0 0 0 0 0 0 1.0000 1.1100 0.0000 N 0 0 0 0 0 0 1.5900 0.3000 0.0000 C 0 0 0 0 0 0 2.5900 0.4000 0.0000 O 0 0 0 0 0 0 1.1900 -0.6100 0.0000 C 0 0 0 0 0 0 0.1900 -0.7100 0.0000 C 0 0 0 0 0 0 -0.2200 -1.6200 0.0000 C 0 0 0 0 0 0 0.3700 -2.4300 0.0000 C 0 0 0 0 0 0 1.3700 -2.3300 0.0000 C 0 0 0 0 0 0 1.7700 -1.4100 0.0000 C 0 0 0 0 0 0 -0.0300 -3.3500 0.0000 N 0 0 0 0 0 0 -1.0300 -3.4500 0.0000 C 0 0 0 0 0 0 0.5500 -4.1600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 19 21 1 0 M END > (7829) ST072230 > (7829) C15H20N4OS > (7829) 304.416168212891 > (7829) > (7829) 98 > (7829) E > (7829) 10 > (7829) MyriaScreenII > (7829) http://myriascreen.com/ > (7829) s1c(C(C)(C)C)nnc1NC(=O)c1ccc(cc1)N(C)C > (7829) [4-(dimethylamino)phenyl]-N-[5-(tert-butyl)(1,3,4-thiadiazol-2-yl)]carboxamide > (7829) 5 > (7829) 4 > (7829) 0 > (7829) -4.37062311172485 > (7829) 3.36889290809631 > (7829) 1 > (7829) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -4.0300 0.9300 0.0000 C 0 0 0 0 0 0 -4.0300 -0.0700 0.0000 C 0 0 0 0 0 0 -3.1700 -0.5700 0.0000 C 0 0 0 0 0 0 -2.3000 -0.0700 0.0000 C 0 0 0 0 0 0 -2.3100 0.9400 0.0000 C 0 0 0 0 0 0 -3.1700 1.4300 0.0000 C 0 0 0 0 0 0 -1.3500 1.2500 0.0000 C 0 0 0 0 0 0 -0.7600 0.4400 0.0000 C 0 0 0 0 0 0 -1.3400 -0.3700 0.0000 N 0 0 0 0 0 0 -1.0300 -1.3200 0.0000 C 0 0 0 0 0 0 -1.6900 -2.0700 0.0000 C 0 0 0 0 0 0 -2.6700 -1.8600 0.0000 C 0 0 0 0 0 0 -3.3300 -2.6100 0.0000 C 0 0 0 0 0 0 -3.0200 -3.5500 0.0000 C 0 0 0 0 0 0 -2.0300 -3.7500 0.0000 C 0 0 0 0 0 0 -1.3700 -3.0100 0.0000 C 0 0 0 0 0 0 -0.4000 -3.2000 0.0000 Cl 0 0 0 0 0 0 0.2400 0.4500 0.0000 O 0 0 0 0 0 0 -2.0700 1.9600 0.0000 S 0 0 0 0 0 0 -1.6000 2.8600 0.0000 C 0 0 0 0 0 0 -0.6100 2.7000 0.0000 C 0 0 0 0 0 0 -0.4500 1.7000 0.0000 N 0 0 0 0 0 0 0.5400 1.7100 0.0000 C 0 0 0 0 0 0 1.0400 0.8400 0.0000 C 0 0 0 0 0 0 2.0400 0.8500 0.0000 C 0 0 0 0 0 0 2.5300 1.7100 0.0000 C 0 0 0 0 0 0 2.0300 2.5800 0.0000 C 0 0 0 0 0 0 1.0300 2.5700 0.0000 C 0 0 0 0 0 0 3.5300 1.7200 0.0000 C 0 0 0 0 0 0 4.0300 0.8600 0.0000 C 0 0 0 0 0 0 0.1000 3.4100 0.0000 O 0 0 0 0 0 0 -2.0500 3.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 19 1 0 7 22 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 20 21 1 0 20 32 1 0 21 22 1 0 21 31 2 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 29 1 0 27 28 2 0 29 30 1 0 M END > (7830) ST072295 > (7830) C26H23ClN2O2S > (7830) 462.999603271484 > (7830) > (7830) 98 > (7830) F > (7830) 10 > (7830) MyriaScreenII > (7830) http://myriascreen.com/ > (7830) c1cc2C3(SC(C(N3c3ccc(cc3)CC)=O)C)C(N(c2cc1)Cc1c(cccc1)Cl)=O > (7830) 6-[(2-chlorophenyl)methyl]-3-(4-ethylphenyl)-5-methylspiro[1,3-thiazolidine-2, 3'-indoline]-4,7-dione > (7830) 4 > (7830) 3 > (7830) 2 > (7830) -6.42900466918945 > (7830) 7.37513303756714 > (7830) 2 > (7830) 0 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -3.8400 0.9500 0.0000 C 0 0 0 0 0 0 -3.8400 -0.0500 0.0000 C 0 0 0 0 0 0 -2.9800 -0.5500 0.0000 C 0 0 0 0 0 0 -2.1100 -0.0500 0.0000 C 0 0 0 0 0 0 -2.1100 0.9600 0.0000 C 0 0 0 0 0 0 -2.9800 1.4500 0.0000 C 0 0 0 0 0 0 -1.1600 1.2600 0.0000 C 0 0 0 0 0 0 -0.5700 0.4500 0.0000 C 0 0 0 0 0 0 -1.1600 -0.3600 0.0000 N 0 0 0 0 0 0 -0.8500 -1.3100 0.0000 C 0 0 0 0 0 0 0.1300 -1.5200 0.0000 C 0 0 0 0 0 0 0.7900 -0.7700 0.0000 C 0 0 0 0 0 0 1.7700 -0.9800 0.0000 C 0 0 0 0 0 0 2.0800 -1.9300 0.0000 C 0 0 0 0 0 0 1.4000 -2.6700 0.0000 C 0 0 0 0 0 0 0.4300 -2.4600 0.0000 C 0 0 0 0 0 0 -0.2400 -3.2000 0.0000 Cl 0 0 0 0 0 0 0.6800 -0.4300 0.0000 Cl 0 0 0 0 0 0 0.4300 0.4500 0.0000 O 0 0 0 0 0 0 -1.8700 1.9800 0.0000 S 0 0 0 0 0 0 -1.4100 2.8800 0.0000 C 0 0 0 0 0 0 -0.4100 2.7200 0.0000 C 0 0 0 0 0 0 -0.2600 1.7200 0.0000 N 0 0 0 0 0 0 0.7000 1.9800 0.0000 C 0 0 0 0 0 0 1.4100 1.2800 0.0000 C 0 0 0 0 0 0 2.3700 1.5400 0.0000 C 0 0 0 0 0 0 2.6200 2.5100 0.0000 C 0 0 0 0 0 0 1.9100 3.2100 0.0000 C 0 0 0 0 0 0 0.9500 2.9400 0.0000 C 0 0 0 0 0 0 3.5900 2.7700 0.0000 O 0 0 0 0 0 0 3.8400 3.7400 0.0000 C 0 0 0 0 0 0 -0.1600 2.9700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 20 1 0 7 23 1 0 8 9 1 0 8 19 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 32 2 0 23 24 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 27 30 1 0 28 29 2 0 30 31 1 0 M END > (7831) ST072304 > (7831) C24H18Cl2N2O3S > (7831) 485.390014648438 > (7831) > (7831) 98 > (7831) G > (7831) 10 > (7831) MyriaScreenII > (7831) http://myriascreen.com/ > (7831) c1cc2C3(SCC(N3c3ccc(cc3)OC)=O)C(N(c2cc1)Cc1c(cccc1Cl)Cl)=O > (7831) 6-[(2,6-dichlorophenyl)methyl]-3-(4-methoxyphenyl)spiro[1,3-thiazolidine-2,3'- indoline]-4,7-dione > (7831) 5 > (7831) 3 > (7831) 1 > (7831) -6.01549863815308 > (7831) 6.15234422683716 > (7831) 3 > (7831) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -2.0700 1.0100 0.0000 C 0 0 0 0 0 0 -2.0700 0.0100 0.0000 C 0 0 0 0 0 0 -1.2000 -0.4900 0.0000 C 0 0 0 0 0 0 -0.3300 0.0100 0.0000 C 0 0 0 0 0 0 -0.3400 1.0200 0.0000 C 0 0 0 0 0 0 -1.2000 1.5100 0.0000 C 0 0 0 0 0 0 0.1600 -0.8500 0.0000 N 0 0 0 0 0 0 1.1500 -0.8500 0.0000 C 0 0 0 0 0 0 1.6500 -1.7200 0.0000 C 0 0 0 0 0 0 2.6500 -1.7300 0.0000 C 0 0 0 0 0 0 3.1400 -2.5900 0.0000 O 0 0 0 0 0 0 3.1500 -0.8600 0.0000 C 0 0 0 0 0 0 4.1500 -0.8700 0.0000 C 0 0 0 0 0 0 4.6600 -0.0100 0.0000 C 0 0 0 0 0 0 4.1600 0.8600 0.0000 C 0 0 0 0 0 0 3.1600 0.8700 0.0000 C 0 0 0 0 0 0 2.6500 0.0000 0.0000 C 0 0 0 0 0 0 4.6700 1.7300 0.0000 O 0 0 0 0 0 0 4.1700 2.5900 0.0000 C 0 0 0 0 0 0 -2.9400 1.5100 0.0000 O 0 0 0 0 0 0 -3.8000 1.0100 0.0000 C 0 0 0 0 0 0 -3.8000 0.0100 0.0000 C 0 0 0 0 0 0 -4.6700 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (7832) ST072323 > (7832) C19H23NO3 > (7832) 313.396545410156 > (7832) > (7832) 98 > (7832) H > (7832) 10 > (7832) MyriaScreenII > (7832) http://myriascreen.com/ > (7832) c1(ccc(cc1)NCCC(=O)c1ccc(cc1)OC)OCCC > (7832) 1-(4-methoxyphenyl)-3-[(4-propoxyphenyl)amino]propan-1-one > (7832) 4 > (7832) 4 > (7832) 5 > (7832) -4.83060026168823 > (7832) 4.58436298370361 > (7832) 3 > (7832) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.8100 1.4500 0.0000 C 0 0 0 0 0 0 -2.8200 0.4500 0.0000 C 0 0 0 0 0 0 -1.9500 -0.0500 0.0000 C 0 0 0 0 0 0 -1.0800 0.4500 0.0000 C 0 0 0 0 0 0 -1.0900 1.4500 0.0000 C 0 0 0 0 0 0 -1.9500 1.9500 0.0000 C 0 0 0 0 0 0 -0.5900 -0.4100 0.0000 N 0 0 0 0 0 0 0.4100 -0.4200 0.0000 C 0 0 0 0 0 0 0.9000 -1.2900 0.0000 C 0 0 0 0 0 0 1.9000 -1.2900 0.0000 C 0 0 0 0 0 0 2.4000 -2.1600 0.0000 O 0 0 0 0 0 0 2.4100 -0.4300 0.0000 C 0 0 0 0 0 0 3.4100 -0.4400 0.0000 C 0 0 0 0 0 0 3.9100 0.4300 0.0000 C 0 0 0 0 0 0 3.4200 1.3000 0.0000 C 0 0 0 0 0 0 2.4100 1.3000 0.0000 C 0 0 0 0 0 0 1.9100 0.4400 0.0000 C 0 0 0 0 0 0 3.9200 2.1600 0.0000 C 0 0 0 0 0 0 4.9200 2.1600 0.0000 C 0 0 0 0 0 0 5.4200 1.2800 0.0000 C 0 0 0 0 0 0 4.9100 0.4200 0.0000 C 0 0 0 0 0 0 -3.6800 1.9500 0.0000 O 0 0 0 0 0 0 -4.5500 1.4500 0.0000 C 0 0 0 0 0 0 -4.5500 0.4500 0.0000 C 0 0 0 0 0 0 -5.4200 -0.0500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 1 0 14 21 2 0 15 16 1 0 15 18 2 0 16 17 2 0 18 19 1 0 19 20 2 0 20 21 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (7833) ST072325 > (7833) C22H23NO2 > (7833) 333.430145263672 > (7833) > (7833) 98 > (7833) A > (7833) 11 > (7833) MyriaScreenII > (7833) http://myriascreen.com/ > (7833) c1(ccc(cc1)NCCC(=O)c1cc2c(cc1)cccc2)OCCC > (7833) 1-(2-naphthyl)-3-[(4-propoxyphenyl)amino]propan-1-one > (7833) 3 > (7833) 4 > (7833) 6 > (7833) -5.4159631729126 > (7833) 5.85447359085083 > (7833) 2 > (7833) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.1800 -0.2500 0.0000 C 0 0 0 0 0 0 -1.2800 -1.2200 0.0000 C 0 0 0 0 0 0 -0.3700 -1.6600 0.0000 S 0 0 0 0 0 0 0.3000 -0.9100 0.0000 C 0 0 0 0 0 0 -0.1900 -0.0200 0.0000 C 0 0 0 0 0 0 0.2100 0.8900 0.0000 C 0 0 0 0 0 0 0.6200 1.8000 0.0000 N 0 0 0 0 0 0 1.3300 -0.9100 0.0000 N 0 0 0 0 0 0 1.8100 -0.0600 0.0000 C 0 0 0 0 0 0 2.7600 -0.0900 0.0000 C 0 0 0 0 0 0 3.2800 0.7400 0.0000 C 0 0 0 0 0 0 4.2800 0.7400 0.0000 C 0 0 0 0 0 0 4.7900 1.5800 0.0000 C 0 0 0 0 0 0 4.2800 2.4500 0.0000 C 0 0 0 0 0 0 3.3000 2.4500 0.0000 C 0 0 0 0 0 0 2.8300 1.6000 0.0000 C 0 0 0 0 0 0 1.4200 0.9000 0.0000 O 0 0 0 0 0 0 -2.2100 -1.6600 0.0000 C 0 0 0 0 0 0 -3.0400 -1.1200 0.0000 C 0 0 0 0 0 0 -2.9500 -0.0600 0.0000 C 0 0 0 0 0 0 -2.0100 0.3400 0.0000 C 0 0 0 0 0 0 -3.9200 -1.5800 0.0000 C 0 0 0 0 0 0 -4.7900 -2.0500 0.0000 C 0 0 0 0 0 0 -3.4700 -2.4500 0.0000 C 0 0 0 0 0 0 -4.3900 -0.6800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 8 9 1 0 9 10 1 0 9 17 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 1 0 19 20 1 0 19 22 1 0 20 21 1 0 22 23 1 0 22 24 1 0 22 25 1 0 M END > (7834) ST072357 > (7834) C21H24N2OS > (7834) 352.500427246094 > (7834) > (7834) 98 > (7834) B > (7834) 11 > (7834) MyriaScreenII > (7834) http://myriascreen.com/ > (7834) c12c(sc(c1C#N)NC(Cc1ccccc1)=O)CC(C(C)(C)C)CC2 > (7834) N-[6-(tert-butyl)-3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)]-2-phenylac etamide > (7834) 3 > (7834) 3 > (7834) 1 > (7834) -5.50681257247925 > (7834) 6.25616359710693 > (7834) 1 > (7834) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -1.7000 -1.9500 0.0000 C 0 0 0 0 0 0 -2.5600 -2.4600 0.0000 C 0 0 0 0 0 0 -3.4300 -1.9600 0.0000 C 0 0 0 0 0 0 -4.2900 -2.4600 0.0000 C 0 0 0 0 0 0 -4.2900 -3.4500 0.0000 C 0 0 0 0 0 0 -3.4300 -3.9500 0.0000 C 0 0 0 0 0 0 -2.5600 -3.4500 0.0000 C 0 0 0 0 0 0 -0.8400 -2.4500 0.0000 C 0 0 0 0 0 0 0.0300 -1.9500 0.0000 C 0 0 0 0 0 0 0.0200 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8500 -0.4600 0.0000 C 0 0 0 0 0 0 -1.7100 -0.9600 0.0000 C 0 0 0 0 0 0 0.8800 -0.4500 0.0000 S 0 0 0 0 0 0 1.7900 0.1000 0.0000 N 0 0 0 0 0 0 2.6800 0.6000 0.0000 C 0 0 0 0 0 0 2.8100 1.5800 0.0000 C 0 0 0 0 0 0 2.0800 2.2600 0.0000 C 0 0 0 0 0 0 2.4700 3.1600 0.0000 C 0 0 0 0 0 0 1.8700 3.9500 0.0000 O 0 0 0 0 0 0 3.4800 3.3000 0.0000 O 0 0 0 0 0 0 3.4100 -0.0600 0.0000 C 0 0 0 0 0 0 3.2700 -1.0500 0.0000 O 0 0 0 0 0 0 4.2900 0.3900 0.0000 O 0 0 0 0 0 0 0.8700 0.5500 0.0000 O 0 0 0 0 0 0 1.7500 -0.9500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 12 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 13 24 2 0 13 25 2 0 14 15 1 0 15 16 1 0 15 21 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 2 0 21 22 1 0 21 23 2 0 M END > (7835) ST072428 > (7835) C17H17NO6S > (7835) 363.39111328125 > (7835) > (7835) 98 > (7835) C > (7835) 11 > (7835) MyriaScreenII > (7835) http://myriascreen.com/ > (7835) c1(c2ccccc2)ccc(S(NC(CCC(O)=O)C(O)=O)(=O)=O)cc1 > (7835) 2-{[(4-phenylphenyl)sulfonyl]amino}pentanedioic acid > (7835) 7 > (7835) 4 > (7835) 7 > (7835) -3.99359393119812 > (7835) 2.59467005729675 > (7835) 6 > (7835) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 -1.3500 -0.0100 0.0000 C 0 0 0 0 0 0 -2.3600 0.0800 0.0000 C 0 0 0 0 0 0 -2.5800 1.0900 0.0000 C 0 0 0 0 0 0 -1.7000 1.6000 0.0000 C 0 0 0 0 0 0 -0.9200 0.9100 0.0000 S 0 0 0 0 0 0 -1.6200 2.6200 0.0000 C 0 0 0 0 0 0 -0.6900 2.9700 0.0000 O 0 0 0 0 0 0 -0.4900 3.9800 0.0000 C 0 0 0 0 0 0 0.4500 4.3400 0.0000 C 0 0 0 0 0 0 -2.4700 3.2200 0.0000 O 0 0 0 0 0 0 -3.5100 1.5200 0.0000 C 0 0 0 0 0 0 -3.0200 -0.6900 0.0000 C 0 0 0 0 0 0 -3.6800 -1.4700 0.0000 N 0 0 0 0 0 0 -0.8100 -0.9000 0.0000 N 0 0 0 0 0 0 0.2100 -0.9000 0.0000 C 0 0 0 0 0 0 0.7100 -1.7800 0.0000 C 0 0 0 0 0 0 0.2300 -2.5800 0.0000 C 0 0 0 0 0 0 0.7400 -3.4400 0.0000 C 0 0 0 0 0 0 1.6600 -3.4300 0.0000 C 0 0 0 0 0 0 2.1700 -2.5900 0.0000 C 0 0 0 0 0 0 1.7100 -1.7600 0.0000 C 0 0 0 0 0 0 3.1300 -2.5700 0.0000 O 0 0 0 0 0 0 3.6800 -3.3300 0.0000 C 0 0 0 0 0 0 0.2700 -4.3100 0.0000 O 0 0 0 0 0 0 -0.7100 -4.3400 0.0000 C 0 0 0 0 0 0 0.7100 -0.0200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 1 0 12 13 3 0 14 15 1 0 15 16 1 0 15 26 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 24 25 1 0 M END > (7836) ST072436 > (7836) C18H18N2O5S > (7836) 374.417388916016 > (7836) > (7836) 98 > (7836) D > (7836) 11 > (7836) MyriaScreenII > (7836) http://myriascreen.com/ > (7836) c1(c(c(C)c(s1)C(OCC)=O)C#N)NC(c1cc(cc(c1)OC)OC)=O > (7836) ethyl 5-[(3,5-dimethoxyphenyl)carbonylamino]-4-cyano-3-methylthiophene-2-carbo xylate > (7836) 7 > (7836) 4 > (7836) 5 > (7836) -4.41862821578979 > (7836) 2.90664863586426 > (7836) 5 > (7836) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 2.8800 2.2500 0.0000 C 0 0 0 0 0 0 3.8800 2.2500 0.0000 C 0 0 0 0 0 0 4.3800 3.1100 0.0000 C 0 0 0 0 0 0 5.3700 3.1100 0.0000 C 0 0 0 0 0 0 5.8700 2.2500 0.0000 C 0 0 0 0 0 0 5.3700 1.3800 0.0000 C 0 0 0 0 0 0 4.3800 1.3800 0.0000 C 0 0 0 0 0 0 2.2500 1.4800 0.0000 S 0 0 0 0 0 0 1.3300 1.8400 0.0000 C 0 0 0 0 0 0 1.3400 2.8300 0.0000 N 0 0 0 0 0 0 2.3100 3.0900 0.0000 N 0 0 0 0 0 0 0.4700 1.3200 0.0000 N 0 0 0 0 0 0 -0.5200 1.3200 0.0000 C 0 0 0 0 0 0 -1.2300 0.5500 0.0000 C 0 0 0 0 0 0 -2.2100 0.8000 0.0000 C 0 0 0 0 0 0 -2.8900 0.0600 0.0000 C 0 0 0 0 0 0 -2.5900 -0.9200 0.0000 C 0 0 0 0 0 0 -1.6100 -1.1200 0.0000 C 0 0 0 0 0 0 -0.9300 -0.3900 0.0000 C 0 0 0 0 0 0 -3.2600 -1.6500 0.0000 N 0 0 0 0 0 0 -4.2400 -1.4500 0.0000 C 0 0 0 0 0 0 -4.8900 -2.1800 0.0000 C 0 0 0 0 0 0 -4.6000 -3.1100 0.0000 C 0 0 0 0 0 0 -5.8700 -1.9400 0.0000 C 0 0 0 0 0 0 -4.5400 -0.5100 0.0000 O 0 0 0 0 0 0 -0.8200 2.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 11 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 13 14 1 0 13 26 2 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 1 0 21 22 1 0 21 25 2 0 22 23 1 0 22 24 1 0 M END > (7837) ST072451 > (7837) C19H24N4O2S > (7837) 372.491333007813 > (7837) > (7837) 98 > (7837) E > (7837) 11 > (7837) MyriaScreenII > (7837) http://myriascreen.com/ > (7837) c1(C2CCCCC2)sc(NC(c2ccc(NC(C(C)C)=O)cc2)=O)nn1 > (7837) N-{4-[N-(5-cyclohexyl(1,3,4-thiadiazol-2-yl))carbamoyl]phenyl}-2-methylpropana mide > (7837) 6 > (7837) 4 > (7837) 2 > (7837) -4.95262956619263 > (7837) 4.67484092712402 > (7837) 2 > (7837) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.5400 -0.4700 0.0000 C 0 0 0 0 0 0 1.0400 -1.3400 0.0000 C 0 0 0 0 0 0 2.0200 -1.3500 0.0000 C 0 0 0 0 0 0 2.5100 -2.2100 0.0000 C 0 0 0 0 0 0 1.9900 -3.0600 0.0000 C 0 0 0 0 0 0 1.0300 -3.0600 0.0000 C 0 0 0 0 0 0 0.5300 -2.2000 0.0000 C 0 0 0 0 0 0 1.0300 0.4100 0.0000 C 0 0 0 0 0 0 2.0200 0.4100 0.0000 C 0 0 0 0 0 0 2.5100 1.2700 0.0000 C 0 0 0 0 0 0 2.0200 2.1300 0.0000 C 0 0 0 0 0 0 1.0400 2.1300 0.0000 C 0 0 0 0 0 0 0.5300 1.2700 0.0000 C 0 0 0 0 0 0 -0.4500 -0.4700 0.0000 N 0 0 0 0 0 0 -0.9800 0.4100 0.0000 C 0 0 0 0 0 0 -2.0100 0.4100 0.0000 C 0 0 0 0 0 0 -2.5100 1.2800 0.0000 C 0 0 0 0 0 0 -2.0100 2.2100 0.0000 C 0 0 0 0 0 0 -0.9800 2.2100 0.0000 O 0 0 0 0 0 0 -2.5100 3.0600 0.0000 O 0 0 0 0 0 0 -0.4800 1.2800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 14 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 15 21 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 2 0 M END > (7838) ST072530 > (7838) C17H17NO3 > (7838) 283.326934814453 > (7838) > (7838) 98 > (7838) F > (7838) 11 > (7838) MyriaScreenII > (7838) http://myriascreen.com/ > (7838) C(c1ccccc1)(c1ccccc1)NC(CCC(O)=O)=O > (7838) 3-[N-(diphenylmethyl)carbamoyl]propanoic acid > (7838) 4 > (7838) 4 > (7838) 5 > (7838) -4.1683177947998 > (7838) 3.49662137031555 > (7838) 3 > (7838) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 1.2500 0.4300 0.0000 N 0 0 0 0 0 0 2.2600 0.4200 0.0000 C 0 0 0 0 0 0 2.7500 -0.4500 0.0000 C 0 0 0 0 0 0 3.7600 -0.4500 0.0000 O 0 0 0 0 0 0 2.2500 -1.3000 0.0000 O 0 0 0 0 0 0 0.7500 1.3000 0.0000 C 0 0 0 0 0 0 -0.2600 1.3000 0.0000 C 0 0 0 0 0 0 -0.7500 0.4400 0.0000 C 0 0 0 0 0 0 -0.2600 -0.4200 0.0000 C 0 0 0 0 0 0 0.7300 -0.4300 0.0000 C 0 0 0 0 0 0 -1.7600 0.4400 0.0000 C 0 0 0 0 0 0 -2.2600 1.3000 0.0000 C 0 0 0 0 0 0 -3.2500 1.3000 0.0000 C 0 0 0 0 0 0 -3.7600 0.4400 0.0000 C 0 0 0 0 0 0 -3.2500 -0.4200 0.0000 C 0 0 0 0 0 0 -2.2600 -0.4200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 1 0 2 3 1 0 3 4 2 0 3 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (7839) ST072541 > (7839) C13H17NO2 > (7839) 219.28352355957 > (7839) > (7839) 98 > (7839) G > (7839) 11 > (7839) MyriaScreenII > (7839) http://myriascreen.com/ > (7839) N1(CC(=O)O)CCC(CC1)c1ccccc1 > (7839) 2-(4-phenylpiperidyl)acetic acid > (7839) 3 > (7839) 4 > (7839) 2 > (7839) -3.61108207702637 > (7839) 2.46971249580383 > (7839) 2 > (7839) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -2.1900 -0.4300 0.0000 N 0 0 0 0 0 0 -3.1700 -0.4300 0.0000 C 0 0 0 0 0 0 -3.6700 -1.3000 0.0000 C 0 0 0 0 0 0 -4.6800 -1.3000 0.0000 C 0 0 0 0 0 0 -5.1700 -0.4300 0.0000 C 0 0 0 0 0 0 -4.6800 0.4500 0.0000 C 0 0 0 0 0 0 -3.6900 0.4500 0.0000 C 0 0 0 0 0 0 -1.6900 0.4300 0.0000 C 0 0 0 0 0 0 -2.1900 1.3000 0.0000 C 0 0 0 0 0 0 -1.6900 2.1700 0.0000 C 0 0 0 0 0 0 -2.2100 3.0300 0.0000 C 0 0 0 0 0 0 -3.1700 3.0300 0.0000 C 0 0 0 0 0 0 -3.6900 2.1700 0.0000 C 0 0 0 0 0 0 -3.1900 1.3000 0.0000 C 0 0 0 0 0 0 -0.6800 0.4300 0.0000 O 0 0 0 0 0 0 -1.6700 -1.3000 0.0000 C 0 0 0 0 0 0 -0.6800 -1.3000 0.0000 C 0 0 0 0 0 0 -0.1700 -2.1900 0.0000 N 0 0 0 0 0 0 0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 1.5100 -1.4300 0.0000 N 0 0 0 0 0 0 2.4200 -1.8500 0.0000 C 0 0 0 0 0 0 2.3000 -2.8400 0.0000 C 0 0 0 0 0 0 1.3400 -3.0300 0.0000 S 0 0 0 0 0 0 3.3300 -1.4500 0.0000 C 0 0 0 0 0 0 3.4500 -0.4400 0.0000 C 0 0 0 0 0 0 4.3800 -0.0500 0.0000 C 0 0 0 0 0 0 5.1700 -0.6400 0.0000 C 0 0 0 0 0 0 5.0300 -1.6500 0.0000 C 0 0 0 0 0 0 4.1400 -2.0500 0.0000 C 0 0 0 0 0 0 -0.1900 -0.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 16 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 8 15 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 1 0 17 18 1 0 17 30 2 0 18 19 1 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 24 25 1 0 24 29 2 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 M END > (7840) ST072552 > (7840) C24H25N3O2S > (7840) 419.547515869141 > (7840) > (7840) 98 > (7840) H > (7840) 11 > (7840) MyriaScreenII > (7840) http://myriascreen.com/ > (7840) N(C1CCCCC1)(C(c1ccccc1)=O)CC(Nc1nc(c2ccccc2)cs1)=O > (7840) 2-(N-cyclohexylphenylcarbonylamino)-N-(4-phenyl(1,3-thiazol-2-yl))acetamide > (7840) 5 > (7840) 4 > (7840) 3 > (7840) -5.54838085174561 > (7840) 5.23045921325684 > (7840) 2 > (7840) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -4.3300 1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 S 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 N 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -1.7500 0.0000 Br 0 0 0 0 0 0 0.0000 -1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 18 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (7841) R550116 > (7841) C14H12BrNOS > (7841) 322.225433349609 > (7841) > (7841) 99 > (7841) A > (7841) 2 > (7841) MyriaScreenII > (7841) http://myriascreen.com/ > (7841) c1ccc(cc1)SCC(Nc1ccc(cc1)Br)=O > (7841) N-(4-bromophenyl)-2-phenylthioacetamide > (7841) 2 > (7841) 4 > (7841) 2 > (7841) -4.75204038619995 > (7841) 5.35893678665161 > (7841) 1 > (7841) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 N 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 O 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 O 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 4.3300 1.7500 0.0000 F 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (7842) R550264 > (7842) C16H11FN2O2 > (7842) 282.274017333984 > (7842) > (7842) 99 > (7842) B > (7842) 2 > (7842) MyriaScreenII > (7842) http://myriascreen.com/ > (7842) c12c(ncn(c1=O)CC(=O)c1ccc(cc1)F)cccc2 > (7842) 3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroquinazolin-4-one > (7842) 4 > (7842) 4 > (7842) 2 > (7842) -3.79444313049316 > (7842) 1.69788932800293 > (7842) 2 > (7842) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.0000 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4400 0.0000 S 0 0 0 0 0 0 0.4200 -0.9600 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 N 0 0 0 0 0 0 1.2500 0.4800 0.0000 C 0 0 0 0 0 0 1.2500 1.4400 0.0000 O 0 0 0 0 0 0 2.0800 0.0000 0.0000 O 0 0 0 0 0 0 2.9100 0.4800 0.0000 C 0 0 0 0 0 0 3.7400 0.0000 0.0000 C 0 0 0 0 0 0 1.2500 -1.4400 0.0000 O 0 0 0 0 0 0 -2.0800 -1.4400 0.0000 C 0 0 0 0 0 0 -2.9100 -0.9600 0.0000 C 0 0 0 0 0 0 -2.9100 0.0000 0.0000 C 0 0 0 0 0 0 -2.0800 0.4800 0.0000 C 0 0 0 0 0 0 -3.7400 -1.4400 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 1 0 4 11 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (7843) R550701 > (7843) C10H8BrNO3S > (7843) 302.148468017578 > (7843) > (7843) 99 > (7843) C > (7843) 2 > (7843) MyriaScreenII > (7843) http://myriascreen.com/ > (7843) c12c(sc(n2C(=O)OCC)=O)cc(cc1)Br > (7843) ethyl 6-bromo-2-oxo-3-hydrobenzothiazole-3-carboxylate > (7843) 4 > (7843) 4 > (7843) 2 > (7843) -3.624267578125 > (7843) 1.93275833129883 > (7843) 3 > (7843) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 1.2600 -0.9700 0.0000 S 0 0 0 0 0 0 2.1000 -0.4800 0.0000 C 0 0 0 0 0 0 2.9300 -0.9700 0.0000 C 0 0 0 0 0 0 3.7700 -0.4800 0.0000 O 0 0 0 0 0 0 2.9300 -1.9400 0.0000 C 0 0 0 0 0 0 2.1000 0.4800 0.0000 C 0 0 0 0 0 0 2.9300 0.9700 0.0000 C 0 0 0 0 0 0 1.2600 0.9700 0.0000 O 0 0 0 0 0 0 -2.1000 -0.9700 0.0000 N 0 0 0 0 0 0 -2.9300 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9300 0.4800 0.0000 N 0 0 0 0 0 0 -2.1000 0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 1.9400 0.0000 O 0 0 0 0 0 0 -3.7700 0.9700 0.0000 C 0 0 0 0 0 0 -3.7700 -0.9700 0.0000 O 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 10 1 0 11 12 1 0 11 13 2 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (7844) R552208 > (7844) C12H14N4O4S > (7844) 310.333709716797 > (7844) > (7844) 99 > (7844) D > (7844) 2 > (7844) MyriaScreenII > (7844) http://myriascreen.com/ > (7844) c12c(nc([nH]2)SC(C(=O)C)C(C)=O)n(c(n(c1=O)C)=O)C > (7844) 8-(1-acetyl-2-oxopropylthio)-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione > (7844) 8 > (7844) 4 > (7844) 4 > (7844) -2.96274852752686 > (7844) -0.970204830169678 > (7844) 4 > (7844) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 0.0000 2.3000 0.0000 C 0 0 0 0 0 0 0.0000 1.3800 0.0000 N 0 0 0 0 0 0 0.8000 0.9200 0.0000 C 0 0 0 0 0 0 1.5900 1.3800 0.0000 N 0 0 0 0 0 0 1.5900 2.3000 0.0000 N 0 0 0 0 0 0 0.8000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.4600 0.0000 C 0 0 0 0 0 0 0.0000 -1.3800 0.0000 C 0 0 0 0 0 0 0.8000 -1.8400 0.0000 C 0 0 0 0 0 0 1.5900 -1.3800 0.0000 C 0 0 0 0 0 0 1.5900 -0.4600 0.0000 C 0 0 0 0 0 0 0.8000 -2.7600 0.0000 Br 0 0 0 0 0 0 -1.5900 1.3800 0.0000 C 0 0 0 0 0 0 -1.5900 2.3000 0.0000 C 0 0 0 0 0 0 -0.8000 2.7600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 15 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 1 0 14 15 1 0 M END > (7845) R552496 > (7845) C11H10BrN3 > (7845) 264.124633789063 > (7845) > (7845) 99 > (7845) E > (7845) 2 > (7845) MyriaScreenII > (7845) http://myriascreen.com/ > (7845) c12n(c(nn2)c2ccc(cc2)Br)CCC1 > (7845) 3-(4-bromophenyl)pyrrolidino[2,1-c]1,2,4-triazole > (7845) 3 > (7845) 4 > (7845) 0 > (7845) -4.01934671401978 > (7845) 3.47119235992432 > (7845) 0 > (7845) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.5100 0.7200 0.0000 N 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 -0.7200 0.0000 N 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.7200 0.0000 C 0 0 0 0 0 0 -1.6700 1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 2.1700 0.0000 O 0 0 0 0 0 0 0.8400 0.7200 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7200 0.0000 N 0 0 0 0 0 0 1.6700 -0.7200 0.0000 S 0 0 0 0 0 0 1.6700 -1.6900 0.0000 C 0 0 0 0 0 0 2.5100 -2.1700 0.0000 C 0 0 0 0 0 0 1.6700 1.2100 0.0000 C 0 0 0 0 0 0 2.5100 0.7200 0.0000 C 0 0 0 0 0 0 3.3400 1.2100 0.0000 C 0 0 0 0 0 0 2.5100 1.6900 0.0000 C 0 0 0 0 0 0 -1.6700 -1.6900 0.0000 C 0 0 0 0 0 0 -3.3400 -0.7200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 19 2 0 3 4 1 0 3 18 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 15 16 1 0 15 17 2 0 M END > (7846) R552860 > (7846) C12H16N4O2S > (7846) 280.350799560547 > (7846) > (7846) 99 > (7846) F > (7846) 2 > (7846) MyriaScreenII > (7846) http://myriascreen.com/ > (7846) [nH]1c(n(c2c(c1=O)n(c(n2)SCC)CC(C)=C)C)=O > (7846) 8-ethylthio-3-methyl-7-(2-methylprop-2-enyl)-1,3,7-trihydropurine-2,6-dione > (7846) 6 > (7846) 4 > (7846) 4 > (7846) -3.77662038803101 > (7846) 1.91675496101379 > (7846) 2 > (7846) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.9300 0.4800 0.0000 N 0 0 0 0 0 0 -2.9300 -0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9700 0.0000 N 0 0 0 0 0 0 -1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 1.9400 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 1.2600 -0.9700 0.0000 S 0 0 0 0 0 0 2.1000 -0.4800 0.0000 C 0 0 0 0 0 0 2.9300 -0.9700 0.0000 C 0 0 0 0 0 0 3.7700 -0.4800 0.0000 C 0 0 0 0 0 0 2.9300 -1.9400 0.0000 O 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 2.1000 0.4800 0.0000 C 0 0 0 0 0 0 2.9300 0.9700 0.0000 C 0 0 0 0 0 0 2.1000 1.4500 0.0000 C 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 C 0 0 0 0 0 0 -3.7700 -0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 16 17 1 0 17 18 1 0 17 19 2 0 M END > (7847) R552992 > (7847) C13H16N4O3S > (7847) 308.361206054688 > (7847) > (7847) 99 > (7847) G > (7847) 2 > (7847) MyriaScreenII > (7847) http://myriascreen.com/ > (7847) [nH]1c(n(c2c(c1=O)n(c(n2)SCC(C)=O)CC(C)=C)C)=O > (7847) 3-methyl-7-(2-methylprop-2-enyl)-8-(2-oxopropylthio)-1,3,7-trihydropurine-2,6- dione > (7847) 7 > (7847) 4 > (7847) 5 > (7847) -3.56492447853088 > (7847) 0.84078723192215 > (7847) 3 > (7847) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.9400 0.4800 0.0000 N 0 0 0 0 0 0 -2.9400 -0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9700 0.0000 N 0 0 0 0 0 0 -1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 1.9400 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 1.2600 -0.9700 0.0000 S 0 0 0 0 0 0 2.1000 -0.4800 0.0000 C 0 0 0 0 0 0 2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 3.7800 -0.4800 0.0000 C 0 0 0 0 0 0 2.9400 -1.9400 0.0000 O 0 0 0 0 0 0 2.1000 -1.4500 0.0000 C 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 2.1000 0.4800 0.0000 C 0 0 0 0 0 0 2.9400 0.9700 0.0000 C 0 0 0 0 0 0 2.1000 1.4500 0.0000 C 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 C 0 0 0 0 0 0 -3.7800 -0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 22 2 0 3 4 1 0 3 21 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 13 15 2 0 17 18 1 0 18 19 1 0 18 20 2 0 M END > (7848) R553107 > (7848) C14H18N4O3S > (7848) 322.388092041016 > (7848) > (7848) 99 > (7848) H > (7848) 2 > (7848) MyriaScreenII > (7848) http://myriascreen.com/ > (7848) [nH]1c(n(c2c(c1=O)n(c(n2)SC(C(C)=O)C)CC(C)=C)C)=O > (7848) 3-methyl-8-(1-methyl-2-oxopropylthio)-7-(2-methylprop-2-enyl)-1,3,7-trihydropu rine-2,6-dione > (7848) 7 > (7848) 4 > (7848) 5 > (7848) -3.77348947525024 > (7848) 1.26170408725739 > (7848) 3 > (7848) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.6800 0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 N 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 N 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 0.4900 0.0000 C 0 0 0 0 0 0 1.6800 -0.4900 0.0000 C 0 0 0 0 0 0 2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 3.3600 -0.4900 0.0000 C 0 0 0 0 0 0 3.3600 0.4900 0.0000 C 0 0 0 0 0 0 2.5200 0.9700 0.0000 C 0 0 0 0 0 0 4.2000 -0.9700 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 S 0 0 0 0 0 0 0.8400 -1.9400 0.0000 C 0 0 0 0 0 0 -2.5200 -0.9700 0.0000 N 0 0 0 0 0 0 -3.3600 -0.4900 0.0000 C 0 0 0 0 0 0 -3.3600 0.4900 0.0000 N 0 0 0 0 0 0 -2.5200 0.9700 0.0000 C 0 0 0 0 0 0 -2.5200 1.9400 0.0000 O 0 0 0 0 0 0 -4.2000 -0.9700 0.0000 O 0 0 0 0 0 0 -2.5200 -1.9400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 1 0 16 17 1 0 16 22 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 M END > (7849) R553735 > (7849) C15H16N4O2S > (7849) 316.3837890625 > (7849) > (7849) 99 > (7849) A > (7849) 3 > (7849) MyriaScreenII > (7849) http://myriascreen.com/ > (7849) c12c(nc(n2Cc2ccc(cc2)C)SC)n(c([nH]c1=O)=O)C > (7849) 3-methyl-7-[(4-methylphenyl)methyl]-8-methylthio-1,3,7-trihydropurine-2,6-dion e > (7849) 6 > (7849) 4 > (7849) 2 > (7849) -4.26268434524536 > (7849) 2.9183292388916 > (7849) 2 > (7849) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.7200 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7200 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.7200 0.0000 N 0 0 0 0 0 0 1.6700 1.2100 0.0000 C 0 0 0 0 0 0 1.6700 -0.7200 0.0000 N 0 0 0 0 0 0 1.6700 -1.6900 0.0000 C 0 0 0 0 0 0 2.5100 -2.1700 0.0000 C 0 0 0 0 0 0 3.3500 -1.6900 0.0000 N 0 0 0 0 0 0 3.3500 -0.7200 0.0000 C 0 0 0 0 0 0 2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 -0.7200 0.0000 N 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 0.7200 0.0000 N 0 0 0 0 0 0 -1.6700 1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 2.1700 0.0000 O 0 0 0 0 0 0 -3.3500 -0.7200 0.0000 O 0 0 0 0 0 0 -1.6700 -1.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 13 19 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 M END > (7850) R553875 > (7850) C11H16N6O2 > (7850) 264.287292480469 > (7850) > (7850) 99 > (7850) B > (7850) 3 > (7850) MyriaScreenII > (7850) http://myriascreen.com/ > (7850) c12c(nc(n2C)N2CCNCC2)n(c([nH]c1=O)=O)C > (7850) 3,7-dimethyl-8-piperazinyl-1,3,7-trihydropurine-2,6-dione > (7850) 8 > (7850) 4 > (7850) 0 > (7850) -2.64672255516052 > (7850) -1.44481909275055 > (7850) 2 > (7850) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.9400 0.4800 0.0000 N 0 0 0 0 0 0 -2.9400 -0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9700 0.0000 N 0 0 0 0 0 0 -1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 1.9400 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 1.2600 -0.9700 0.0000 S 0 0 0 0 0 0 2.1000 -0.4800 0.0000 C 0 0 0 0 0 0 2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 3.7800 -0.4800 0.0000 O 0 0 0 0 0 0 2.9400 -1.9400 0.0000 O 0 0 0 0 0 0 2.1000 -1.4500 0.0000 C 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 2.1000 0.4800 0.0000 C 0 0 0 0 0 0 2.9400 0.9700 0.0000 O 0 0 0 0 0 0 3.7800 0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 C 0 0 0 0 0 0 -3.7800 -0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 22 2 0 3 4 1 0 3 21 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 13 15 2 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (7851) R555401 > (7851) C12H16N4O5S > (7851) 328.348999023438 > (7851) > (7851) 99 > (7851) C > (7851) 3 > (7851) MyriaScreenII > (7851) http://myriascreen.com/ > (7851) [nH]1c(n(c2c(c1=O)n(c(n2)SC(C(O)=O)C)CCOC)C)=O > (7851) 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-1,3,7-trihydropurin-8-ylthio]propanoi c acid > (7851) 9 > (7851) 4 > (7851) 7 > (7851) -3.00005555152893 > (7851) -0.521678626537323 > (7851) 5 > (7851) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.9400 0.7300 0.0000 N 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.7300 0.0000 N 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 2.1800 0.0000 O 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 1.2600 -0.7300 0.0000 N 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 2.9400 -0.7300 0.0000 C 0 0 0 0 0 0 2.9400 -1.7000 0.0000 C 0 0 0 0 0 0 2.1000 -2.1800 0.0000 C 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 0.7300 0.0000 C 0 0 0 0 0 0 2.9400 1.2100 0.0000 O 0 0 0 0 0 0 3.7800 0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 -3.7800 -0.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 22 2 0 3 4 1 0 3 21 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (7852) R555509 > (7852) C14H21N5O3 > (7852) 307.352630615234 > (7852) > (7852) 99 > (7852) D > (7852) 3 > (7852) MyriaScreenII > (7852) http://myriascreen.com/ > (7852) [nH]1c(n(c2c(c1=O)n(c(n2)N1CCCCC1)CCOC)C)=O > (7852) 7-(2-methoxyethyl)-3-methyl-8-piperidyl-1,3,7-trihydropurine-2,6-dione > (7852) 8 > (7852) 4 > (7852) 3 > (7852) -3.45166182518005 > (7852) 0.272690117359161 > (7852) 3 > (7852) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.3700 0.7300 0.0000 N 0 0 0 0 0 0 -3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 -0.7300 0.0000 N 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 0.7300 0.0000 C 0 0 0 0 0 0 -2.5300 1.2200 0.0000 C 0 0 0 0 0 0 -2.5300 2.1900 0.0000 O 0 0 0 0 0 0 0.0000 0.7300 0.0000 N 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -0.7300 0.0000 N 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 2.5300 -0.7300 0.0000 C 0 0 0 0 0 0 2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 3.3700 -2.1900 0.0000 C 0 0 0 0 0 0 4.2100 -1.7000 0.0000 C 0 0 0 0 0 0 4.2100 -0.7300 0.0000 C 0 0 0 0 0 0 3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 C 0 0 0 0 0 0 1.6800 0.7300 0.0000 C 0 0 0 0 0 0 2.5300 1.2200 0.0000 O 0 0 0 0 0 0 3.3700 0.7300 0.0000 C 0 0 0 0 0 0 -2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 -4.2100 -0.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 23 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 19 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (7853) R555576 > (7853) C16H19N5O3 > (7853) 329.358764648438 > (7853) > (7853) 99 > (7853) E > (7853) 3 > (7853) MyriaScreenII > (7853) http://myriascreen.com/ > (7853) [nH]1c(n(c2c(c1=O)n(c(n2)NCc1ccccc1)CCOC)C)=O > (7853) 7-(2-methoxyethyl)-3-methyl-8-[benzylamino]-1,3,7-trihydropurine-2,6-dione > (7853) 8 > (7853) 4 > (7853) 4 > (7853) -3.49065518379211 > (7853) 0.291927218437195 > (7853) 3 > (7853) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.9400 0.7300 0.0000 N 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.7300 0.0000 N 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 2.1800 0.0000 O 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 1.2600 -0.7300 0.0000 N 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 2.1000 -2.1800 0.0000 C 0 0 0 0 0 0 2.9400 -1.7000 0.0000 N 0 0 0 0 0 0 2.9400 -0.7300 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 3.7800 -2.1800 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 -3.7800 -0.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 18 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 18 19 1 0 M END > (7854) R555843 > (7854) C13H20N6O2 > (7854) 292.341033935547 > (7854) > (7854) 99 > (7854) F > (7854) 3 > (7854) MyriaScreenII > (7854) http://myriascreen.com/ > (7854) [nH]1c(n(c2c(c1=O)n(c(n2)N1CCN(CC1)C)CC)C)=O > (7854) 7-ethyl-3-methyl-8-(4-methylpiperazinyl)-1,3,7-trihydropurine-2,6-dione > (7854) 8 > (7854) 4 > (7854) 1 > (7854) -3.17965030670166 > (7854) -0.460066199302673 > (7854) 2 > (7854) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.9400 0.7300 0.0000 N 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.7300 0.0000 N 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 2.1900 0.0000 O 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 1.2600 -0.7300 0.0000 N 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 2.1000 -2.1900 0.0000 C 0 0 0 0 0 0 2.9400 -1.7000 0.0000 N 0 0 0 0 0 0 2.9400 -0.7300 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 3.7900 -2.1900 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 0.7300 0.0000 C 0 0 0 0 0 0 2.9400 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 2.1900 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 -3.7900 -0.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 18 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 18 19 1 0 18 21 1 0 19 20 1 0 M END > (7855) R555959 > (7855) C15H24N6O2 > (7855) 320.394805908203 > (7855) > (7855) 99 > (7855) G > (7855) 3 > (7855) MyriaScreenII > (7855) http://myriascreen.com/ > (7855) [nH]1c(n(c2c(c1=O)n(c(n2)N1CCN(CC1)C)C(CC)C)C)=O > (7855) 3-methyl-8-(4-methylpiperazinyl)-7-(methylpropyl)-1,3,7-trihydropurine-2,6-dio ne > (7855) 8 > (7855) 4 > (7855) 2 > (7855) -3.62242984771729 > (7855) 0.468251496553421 > (7855) 2 > (7855) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.9400 0.7300 0.0000 N 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.7300 0.0000 N 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 2.1900 0.0000 O 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 1.2600 -0.7300 0.0000 N 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 2.1000 -2.1900 0.0000 C 0 0 0 0 0 0 2.9400 -1.7000 0.0000 N 0 0 0 0 0 0 2.9400 -0.7300 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 3.7900 -2.1900 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 0.7300 0.0000 C 0 0 0 0 0 0 2.9400 1.2100 0.0000 C 0 0 0 0 0 0 3.7900 0.7300 0.0000 N 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 -3.7900 -0.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 18 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 18 19 1 0 19 20 1 0 20 21 3 0 M END > (7856) R556068 > (7856) C14H19N7O2 > (7856) 317.350830078125 > (7856) > (7856) 99 > (7856) H > (7856) 3 > (7856) MyriaScreenII > (7856) http://myriascreen.com/ > (7856) [nH]1c(n(c2c(c1=O)n(c(n2)N1CCN(CC1)C)CCC#N)C)=O > (7856) 3-[3-methyl-8-(4-methylpiperazinyl)-2,6-dioxo-1,3,7-trihydropurin-7-yl]propane nitrile > (7856) 9 > (7856) 4 > (7856) 2 > (7856) -2.91974925994873 > (7856) -1.65726673603058 > (7856) 2 > (7856) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.8400 -2.1900 0.0000 N 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 C 0 0 0 0 0 0 1.6800 1.2200 0.0000 C 0 0 0 0 0 0 1.6800 2.1900 0.0000 C 0 0 0 0 0 0 0.8400 2.6700 0.0000 C 0 0 0 0 0 0 0.0000 2.1900 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.8400 3.6500 0.0000 F 0 0 0 0 0 0 3.3700 -0.7300 0.0000 N 0 0 0 0 0 0 3.3700 -1.7000 0.0000 C 0 0 0 0 0 0 2.5300 -2.1900 0.0000 N 0 0 0 0 0 0 -0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 -1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 -2.1900 0.0000 C 0 0 0 0 0 0 -2.5300 -3.1600 0.0000 C 0 0 0 0 0 0 -1.6800 -3.6500 0.0000 C 0 0 0 0 0 0 -0.8400 -3.1600 0.0000 C 0 0 0 0 0 0 -3.3700 -3.6500 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 15 16 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (7857) R556939 > (7857) C17H12BrFN4 > (7857) 371.211639404297 > (7857) > (7857) 99 > (7857) A > (7857) 4 > (7857) MyriaScreenII > (7857) http://myriascreen.com/ > (7857) C1=C(Nc2n(C1c1ccc(cc1)F)ncn2)c1ccc(cc1)Br > (7857) 5-(4-bromophenyl)-7-(4-fluorophenyl)-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrim idine > (7857) 4 > (7857) 4 > (7857) 0 > (7857) -4.77725076675415 > (7857) 4.62801885604858 > (7857) 0 > (7857) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 N 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 1.6800 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 2.6700 0.0000 C 0 0 0 0 0 0 0.8400 3.1600 0.0000 C 0 0 0 0 0 0 0.0000 2.6700 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 3.3700 -0.2400 0.0000 N 0 0 0 0 0 0 3.3700 -1.2100 0.0000 C 0 0 0 0 0 0 2.5200 -1.7000 0.0000 N 0 0 0 0 0 0 -0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 -1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 -2.6700 0.0000 C 0 0 0 0 0 0 -1.6800 -3.1600 0.0000 C 0 0 0 0 0 0 -0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 -3.3700 -3.1600 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 14 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (7858) R557005 > (7858) C17H13FN4 > (7858) 292.315582275391 > (7858) > (7858) 99 > (7858) B > (7858) 4 > (7858) MyriaScreenII > (7858) http://myriascreen.com/ > (7858) C1=C(Nc2n(C1c1ccccc1)ncn2)c1ccc(cc1)F > (7858) 5-(4-fluorophenyl)-7-phenyl-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidine > (7858) 4 > (7858) 4 > (7858) 0 > (7858) -4.43389272689819 > (7858) 3.84389638900757 > (7858) 0 > (7858) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.6200 2.8000 0.0000 N 0 0 0 0 0 0 -1.6200 1.8700 0.0000 C 0 0 0 0 0 0 -0.8100 1.4000 0.0000 N 0 0 0 0 0 0 0.0000 1.8700 0.0000 C 0 0 0 0 0 0 0.0000 2.8000 0.0000 N 0 0 0 0 0 0 0.8100 1.4000 0.0000 C 0 0 0 0 0 0 1.6200 1.8700 0.0000 O 0 0 0 0 0 0 2.4300 1.4000 0.0000 C 0 0 0 0 0 0 2.4300 0.4700 0.0000 C 0 0 0 0 0 0 0.8100 0.4700 0.0000 C 0 0 0 0 0 0 -0.8100 0.4700 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.9300 0.0000 C 0 0 0 0 0 0 -0.8100 -1.4000 0.0000 C 0 0 0 0 0 0 -1.6200 -0.9300 0.0000 C 0 0 0 0 0 0 -1.6200 0.0000 0.0000 C 0 0 0 0 0 0 -0.8100 -2.3400 0.0000 O 0 0 0 0 0 0 0.0000 -2.8000 0.0000 C 0 0 0 0 0 0 -2.4300 1.4000 0.0000 S 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 M END > (7859) R558672 > (7859) C13H11N3O2S > (7859) 273.315368652344 > (7859) > (7859) 99 > (7859) C > (7859) 4 > (7859) MyriaScreenII > (7859) http://myriascreen.com/ > (7859) n1c(n(c(n1)c1occc1)c1ccc(cc1)OC)S > (7859) 5-(2-furyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-thiol > (7859) 5 > (7859) 4 > (7859) 2 > (7859) -3.96534490585327 > (7859) 2.67909574508667 > (7859) 2 > (7859) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.5000 1.9300 0.0000 N 0 0 0 0 0 0 -2.5000 0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 0.4800 0.0000 N 0 0 0 0 0 0 -0.8300 0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 1.9300 0.0000 N 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.9600 0.0000 O 0 0 0 0 0 0 1.6700 0.4800 0.0000 C 0 0 0 0 0 0 1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 2.5000 -0.9600 0.0000 C 0 0 0 0 0 0 3.3400 -0.4800 0.0000 C 0 0 0 0 0 0 3.3400 0.4800 0.0000 C 0 0 0 0 0 0 2.5000 0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -1.9300 0.0000 C 0 0 0 0 0 0 -3.3400 0.4800 0.0000 S 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 14 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > (7860) R558680 > (7860) C13H15N3OS > (7860) 261.347717285156 > (7860) > (7860) 99 > (7860) D > (7860) 4 > (7860) MyriaScreenII > (7860) http://myriascreen.com/ > (7860) n1c(n(c(n1)COc1ccccc1)CC(=C)C)S > (7860) 4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazole-3-thiol > (7860) 4 > (7860) 4 > (7860) 5 > (7860) -4.22622060775757 > (7860) 3.48127365112305 > (7860) 1 > (7860) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.9400 2.9100 0.0000 N 0 0 0 0 0 0 -2.9400 1.9400 0.0000 C 0 0 0 0 0 0 -2.1000 1.4600 0.0000 N 0 0 0 0 0 0 -1.2600 1.9400 0.0000 C 0 0 0 0 0 0 -1.2600 2.9100 0.0000 N 0 0 0 0 0 0 -0.4200 1.4600 0.0000 C 0 0 0 0 0 0 0.4200 1.9400 0.0000 O 0 0 0 0 0 0 1.2600 1.4600 0.0000 C 0 0 0 0 0 0 1.2600 0.4900 0.0000 C 0 0 0 0 0 0 2.1000 0.0000 0.0000 C 0 0 0 0 0 0 2.9400 0.4900 0.0000 C 0 0 0 0 0 0 2.9400 1.4600 0.0000 C 0 0 0 0 0 0 2.1000 1.9400 0.0000 C 0 0 0 0 0 0 3.7900 1.9400 0.0000 C 0 0 0 0 0 0 -2.1000 0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 0.0000 0.0000 C 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 -1.4600 0.0000 C 0 0 0 0 0 0 -2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 -2.9400 0.0000 0.0000 C 0 0 0 0 0 0 -2.1000 -2.4300 0.0000 O 0 0 0 0 0 0 -1.2600 -2.9100 0.0000 C 0 0 0 0 0 0 -3.7900 1.4600 0.0000 S 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 15 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 M END > (7861) R558702 > (7861) C17H17N3O2S > (7861) 327.407012939453 > (7861) > (7861) 99 > (7861) E > (7861) 4 > (7861) MyriaScreenII > (7861) http://myriascreen.com/ > (7861) n1c(n(c(n1)COc1cccc(c1)C)c1ccc(cc1)OC)S > (7861) 4-(4-methoxyphenyl)-5-[(3-methylphenoxy)methyl]-1,2,4-triazole-3-thiol > (7861) 5 > (7861) 4 > (7861) 4 > (7861) -4.74725484848022 > (7861) 4.20159912109375 > (7861) 2 > (7861) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.5200 2.1800 0.0000 N 0 0 0 0 0 0 -2.5200 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 0.7300 0.0000 N 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 2.1800 0.0000 N 0 0 0 0 0 0 0.0000 0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 0.7300 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 C 0 0 0 0 0 0 2.5200 1.2100 0.0000 O 0 0 0 0 0 0 3.3600 0.7300 0.0000 C 0 0 0 0 0 0 2.5200 -0.7300 0.0000 O 0 0 0 0 0 0 3.3600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 -2.1800 0.0000 C 0 0 0 0 0 0 -2.5200 -1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 -0.7300 0.0000 C 0 0 0 0 0 0 -3.3600 0.7300 0.0000 S 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 16 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 14 1 0 10 11 2 0 10 12 1 0 12 13 1 0 14 15 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (7862) R558745 > (7862) C16H21N3O2S > (7862) 319.427764892578 > (7862) > (7862) 99 > (7862) F > (7862) 4 > (7862) MyriaScreenII > (7862) http://myriascreen.com/ > (7862) n1c(n(c(n1)c1ccc(c(c1)OC)OC)C1CCCCC1)S > (7862) 5-(3,4-dimethoxyphenyl)-4-cyclohexyl-1,2,4-triazole-3-thiol > (7862) 5 > (7862) 4 > (7862) 5 > (7862) -4.60562944412231 > (7862) 3.92642521858215 > (7862) 2 > (7862) 0 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 -0.8500 1.2200 0.0000 C 0 0 0 0 0 0 -0.8500 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8500 0.2400 0.0000 C 0 0 0 0 0 0 0.8500 1.2200 0.0000 C 0 0 0 0 0 0 1.6900 1.7100 0.0000 C 0 0 0 0 0 0 2.5400 1.2200 0.0000 C 0 0 0 0 0 0 2.5400 0.2400 0.0000 C 0 0 0 0 0 0 1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 3.3900 -0.2400 0.0000 S 0 0 0 0 0 0 4.2400 0.2400 0.0000 N 0 0 0 0 0 0 5.0800 -0.2400 0.0000 C 0 0 0 0 0 0 5.0800 -1.2200 0.0000 C 0 0 0 0 0 0 5.9300 0.2400 0.0000 C 0 0 0 0 0 0 5.0800 0.7300 0.0000 C 0 0 0 0 0 0 3.3900 -1.2200 0.0000 O 0 0 0 0 0 0 3.3900 0.7300 0.0000 O 0 0 0 0 0 0 0.0000 -1.2200 0.0000 N 0 0 0 0 0 0 0.8500 -1.7100 0.0000 O 0 0 0 0 0 0 -1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5400 0.2400 0.0000 C 0 0 0 0 0 0 -2.5400 1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 1.7100 0.0000 C 0 0 0 0 0 0 -3.3900 -0.2400 0.0000 S 0 0 0 0 0 0 -4.2400 0.2400 0.0000 N 0 0 0 0 0 0 -5.0800 -0.2400 0.0000 C 0 0 0 0 0 0 -5.9300 0.2400 0.0000 C 0 0 0 0 0 0 -5.0800 -1.2200 0.0000 C 0 0 0 0 0 0 -5.0800 0.7300 0.0000 C 0 0 0 0 0 0 -3.3900 -1.2200 0.0000 O 0 0 0 0 0 0 -3.3900 0.7300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 18 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 16 2 0 10 17 2 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 18 19 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 1 0 24 30 2 0 24 31 2 0 25 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 M END > (7863) R559024 > (7863) C21H27N3O5S2 > (7863) 465.594604492188 > (7863) > (7863) 99 > (7863) G > (7863) 4 > (7863) MyriaScreenII > (7863) http://myriascreen.com/ > (7863) c12c(/C(c3c2ccc(c3)S(NC(C)(C)C)(=O)=O)=N\O)cc(cc1)S(NC(C)(C)C)(=O)=O > (7863) (tert-butyl)[(7-{[(tert-butyl)amino]sulfonyl}-9-(hydroxyimino)fluoren-2-yl)sul fonyl]amine > (7863) 8 > (7863) 4 > (7863) 3 > (7863) -5.35930585861206 > (7863) 4.97131443023682 > (7863) 5 > (7863) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.6200 0.0000 C 0 0 0 0 0 0 -1.2600 -0.3600 0.0000 C 0 0 0 0 0 0 -0.4200 -0.8400 0.0000 N 0 0 0 0 0 0 0.4200 -0.3600 0.0000 C 0 0 0 0 0 0 0.4200 0.6200 0.0000 N 0 0 0 0 0 0 0.9100 1.4600 0.0000 C 0 0 0 0 0 0 0.4200 2.3000 0.0000 C 0 0 0 0 0 0 0.9100 3.1400 0.0000 C 0 0 0 0 0 0 -0.5500 2.3000 0.0000 C 0 0 0 0 0 0 1.2600 -0.8400 0.0000 N 0 0 0 0 0 0 1.2600 -1.8100 0.0000 C 0 0 0 0 0 0 2.1000 -2.3000 0.0000 C 0 0 0 0 0 0 2.9400 -1.8100 0.0000 N 0 0 0 0 0 0 2.9400 -0.8400 0.0000 C 0 0 0 0 0 0 2.1000 -0.3600 0.0000 C 0 0 0 0 0 0 3.7900 -2.3000 0.0000 C 0 0 0 0 0 0 -2.1000 -0.8400 0.0000 N 0 0 0 0 0 0 -2.9400 -0.3600 0.0000 C 0 0 0 0 0 0 -2.9400 0.6200 0.0000 N 0 0 0 0 0 0 -2.1000 1.1000 0.0000 C 0 0 0 0 0 0 -2.1000 2.0700 0.0000 O 0 0 0 0 0 0 -3.7900 -0.8400 0.0000 O 0 0 0 0 0 0 -2.1000 -1.8100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 17 18 1 0 17 23 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 M END > (7864) R559393 > (7864) C15H24N6O2 > (7864) 320.394805908203 > (7864) > (7864) 99 > (7864) H > (7864) 4 > (7864) MyriaScreenII > (7864) http://myriascreen.com/ > (7864) c12c(nc(n2CC(C)C)N2CCN(CC2)C)n(c([nH]c1=O)=O)C > (7864) 3-methyl-8-(4-methylpiperazinyl)-7-(2-methylpropyl)-1,3,7-trihydropurine-2,6-d ione > (7864) 8 > (7864) 4 > (7864) 2 > (7864) -3.6474986076355 > (7864) 0.554417312145233 > (7864) 2 > (7864) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.1000 0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 0.9700 0.0000 C 0 0 0 0 0 0 1.2600 0.4800 0.0000 C 0 0 0 0 0 0 2.1000 0.9700 0.0000 C 0 0 0 0 0 0 2.9400 0.4800 0.0000 O 0 0 0 0 0 0 3.7800 0.9700 0.0000 C 0 0 0 0 0 0 3.7800 1.9400 0.0000 C 0 0 0 0 0 0 4.6200 0.4800 0.0000 C 0 0 0 0 0 0 1.2600 1.4500 0.0000 O 0 0 0 0 0 0 0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 1.2600 -0.4800 0.0000 N 0 0 0 0 0 0 -2.9400 -0.9700 0.0000 N 0 0 0 0 0 0 -3.7800 -0.4800 0.0000 C 0 0 0 0 0 0 -3.7800 0.4800 0.0000 N 0 0 0 0 0 0 -2.9400 0.9700 0.0000 C 0 0 0 0 0 0 -2.9400 1.9400 0.0000 O 0 0 0 0 0 0 -4.6200 -0.9700 0.0000 O 0 0 0 0 0 0 -2.9400 -1.9400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 14 15 1 0 16 17 1 0 16 22 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 M END > (7865) R559466 > (7865) C12H20N6O4 > (7865) 312.328826904297 > (7865) > (7865) 99 > (7865) A > (7865) 5 > (7865) MyriaScreenII > (7865) http://myriascreen.com/ > (7865) c12c(nc(n2CC(COC(C)C)O)NN)n(c([nH]c1=O)=O)C > (7865) 8-hydrazino-7-[2-hydroxy-3-(methylethoxy)propyl]-3-methyl-1,3,7-trihydropurine -2,6-dione > (7865) 10 > (7865) 4 > (7865) 6 > (7865) -2.57197284698486 > (7865) -1.48535537719727 > (7865) 4 > (7865) 5 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 2.0900 0.4800 0.0000 C 0 0 0 0 0 0 2.9200 0.9600 0.0000 C 0 0 0 0 0 0 3.7600 0.4800 0.0000 C 0 0 0 0 0 0 2.9200 1.9300 0.0000 C 0 0 0 0 0 0 1.2500 -0.9600 0.0000 N 0 0 0 0 0 0 1.2500 -1.9300 0.0000 N 0 0 0 0 0 0 -2.0900 -0.9600 0.0000 N 0 0 0 0 0 0 -2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9200 0.4800 0.0000 N 0 0 0 0 0 0 -2.0900 0.9600 0.0000 C 0 0 0 0 0 0 -2.0900 1.9300 0.0000 O 0 0 0 0 0 0 -3.7600 -0.9600 0.0000 O 0 0 0 0 0 0 -2.0900 -1.9300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 13 14 1 0 13 19 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 M END > (7866) R559652 > (7866) C11H18N6O2 > (7866) 266.303161621094 > (7866) > (7866) 99 > (7866) B > (7866) 5 > (7866) MyriaScreenII > (7866) http://myriascreen.com/ > (7866) c12c(nc(n2CCC(C)C)NN)n(c([nH]c1=O)=O)C > (7866) 8-hydrazino-3-methyl-7-(3-methylbutyl)-1,3,7-trihydropurine-2,6-dione > (7866) 8 > (7866) 4 > (7866) 3 > (7866) -3.09948062896729 > (7866) 0.668955028057098 > (7866) 2 > (7866) 4 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 Cl 0 0 0 0 0 0 -4.3300 -1.7500 0.0000 Cl 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 O 0 0 0 0 0 0 4.3300 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 O 0 0 0 0 0 0 -0.8700 1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 9 10 1 0 9 21 2 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (7867) R559989 > (7867) C15H11Cl2NO3 > (7867) 324.162689208984 > (7867) > (7867) 99 > (7867) C > (7867) 5 > (7867) MyriaScreenII > (7867) http://myriascreen.com/ > (7867) c1(ccc(cc1Cl)Cl)C(Nc1ccc2c(c1)OCCO2)=O > (7867) N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)(2,4-dichlorophenyl)carboxamide > (7867) 4 > (7867) 4 > (7867) 1 > (7867) -4.36865615844727 > (7867) 3.92235589027405 > (7867) 3 > (7867) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.4100 0.9500 0.0000 C 0 0 0 0 0 0 -0.4100 0.0000 0.0000 C 0 0 0 0 0 0 0.4100 -0.4800 0.0000 S 0 0 0 0 0 0 1.2300 0.0000 0.0000 C 0 0 0 0 0 0 2.0600 -0.4800 0.0000 O 0 0 0 0 0 0 1.2300 0.9500 0.0000 N 0 0 0 0 0 0 2.0600 1.4300 0.0000 C 0 0 0 0 0 0 2.8800 0.9500 0.0000 C 0 0 0 0 0 0 3.7000 1.4300 0.0000 C 0 0 0 0 0 0 3.7000 2.3800 0.0000 C 0 0 0 0 0 0 2.8800 2.8500 0.0000 C 0 0 0 0 0 0 2.0600 2.3800 0.0000 C 0 0 0 0 0 0 4.5300 0.9500 0.0000 Cl 0 0 0 0 0 0 -1.2300 -0.4800 0.0000 C 0 0 0 0 0 0 -2.8800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.8800 -1.4300 0.0000 C 0 0 0 0 0 0 -2.0600 -1.9000 0.0000 N 0 0 0 0 0 0 -1.2300 -1.4300 0.0000 C 0 0 0 0 0 0 -0.4100 -1.9000 0.0000 O 0 0 0 0 0 0 -2.0600 -2.8500 0.0000 C 0 0 0 0 0 0 -3.7000 -1.9000 0.0000 C 0 0 0 0 0 0 -4.5300 -1.4300 0.0000 C 0 0 0 0 0 0 -4.5300 -0.4800 0.0000 C 0 0 0 0 0 0 -3.7000 0.0000 0.0000 C 0 0 0 0 0 0 -1.2300 1.4300 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 25 2 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 14 15 1 0 14 18 1 0 15 16 2 0 15 24 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 20 1 0 18 19 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (7868) R561444 > (7868) C18H11ClN2O2S2 > (7868) 386.88232421875 > (7868) > (7868) 99 > (7868) D > (7868) 5 > (7868) MyriaScreenII > (7868) http://myriascreen.com/ > (7868) C1(/C(SC(=O)N1c1cc(ccc1)Cl)=C1\C(N(c2c1cccc2)C)=O)=S > (7868) 3-(3-chlorophenyl)-5-(1-methyl-2-oxobenzo[d]azolin-3-ylidene)-4-thioxo-1,3-thi azolidin-2-one > (7868) 4 > (7868) 4 > (7868) 0 > (7868) -4.9233980178833 > (7868) 4.02821969985962 > (7868) 2 > (7868) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -2.5100 1.2100 0.0000 C 0 0 0 0 0 0 -2.5100 0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 -0.2400 0.0000 O 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 1.6700 -1.2100 0.0000 C 0 0 0 0 0 0 2.5100 -1.6900 0.0000 C 0 0 0 0 0 0 3.3500 -1.2100 0.0000 C 0 0 0 0 0 0 3.3500 -0.2400 0.0000 C 0 0 0 0 0 0 2.5100 0.2400 0.0000 C 0 0 0 0 0 0 4.1800 -1.6900 0.0000 F 0 0 0 0 0 0 0.0000 -1.2100 0.0000 O 0 0 0 0 0 0 -3.3500 -0.2400 0.0000 C 0 0 0 0 0 0 -4.1800 0.2400 0.0000 C 0 0 0 0 0 0 -4.1800 1.2100 0.0000 C 0 0 0 0 0 0 -3.3500 1.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 15 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (7869) R562912 > (7869) C15H10FNO2 > (7869) 255.248336791992 > (7869) > (7869) 99 > (7869) E > (7869) 5 > (7869) MyriaScreenII > (7869) http://myriascreen.com/ > (7869) c12c(oc(c2)C(Nc2ccc(cc2)F)=O)cccc1 > (7869) benzo[d]furan-2-yl-N-(4-fluorophenyl)carboxamide > (7869) 3 > (7869) 4 > (7869) 1 > (7869) -4.13657855987549 > (7869) 3.65414953231812 > (7869) 2 > (7869) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 0.4200 -1.9500 0.0000 C 0 0 0 0 0 0 1.2700 -2.4400 0.0000 N 0 0 0 0 0 0 2.1100 -1.9500 0.0000 C 0 0 0 0 0 0 2.1100 -0.9800 0.0000 N 0 0 0 0 0 0 1.2700 -0.4900 0.0000 C 0 0 0 0 0 0 1.2700 0.4900 0.0000 C 0 0 0 0 0 0 2.1100 0.9800 0.0000 C 0 0 0 0 0 0 2.1100 1.9500 0.0000 C 0 0 0 0 0 0 1.2700 2.4400 0.0000 C 0 0 0 0 0 0 0.4200 1.9500 0.0000 C 0 0 0 0 0 0 0.4200 0.9800 0.0000 C 0 0 0 0 0 0 1.2700 3.4100 0.0000 N 0 0 0 0 0 0 2.1100 3.9000 0.0000 C 0 0 0 0 0 0 0.4200 3.9000 0.0000 C 0 0 0 0 0 0 3.8000 -0.9800 0.0000 N 0 0 0 0 0 0 3.8000 -1.9500 0.0000 C 0 0 0 0 0 0 2.9600 -2.4400 0.0000 N 0 0 0 0 0 0 -0.4200 -2.4400 0.0000 C 0 0 0 0 0 0 -0.4200 -3.4100 0.0000 C 0 0 0 0 0 0 -1.2700 -3.9000 0.0000 C 0 0 0 0 0 0 -2.1100 -3.4100 0.0000 C 0 0 0 0 0 0 -2.1100 -2.4400 0.0000 C 0 0 0 0 0 0 -1.2700 -1.9500 0.0000 C 0 0 0 0 0 0 -2.9600 -3.9000 0.0000 O 0 0 0 0 0 0 -3.8000 -3.4100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 1 0 4 18 2 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 13 15 1 0 16 17 2 0 17 18 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 1 0 M END > (7870) R563579 > (7870) C20H21N5O > (7870) 347.419830322266 > (7870) > (7870) 99 > (7870) F > (7870) 5 > (7870) MyriaScreenII > (7870) http://myriascreen.com/ > (7870) C1=C(Nc2n(C1c1ccc(cc1)N(C)C)ncn2)c1ccc(cc1)OC > (7870) {4-[5-(4-methoxyphenyl)(4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidin-7-yl)]ph enyl}dimethylamine > (7870) 6 > (7870) 4 > (7870) 0 > (7870) -4.89885663986206 > (7870) 4.23340034484863 > (7870) 1 > (7870) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.8400 -2.1900 0.0000 N 0 0 0 0 0 0 1.6900 -1.7000 0.0000 C 0 0 0 0 0 0 1.6900 -0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 C 0 0 0 0 0 0 1.6900 1.2200 0.0000 C 0 0 0 0 0 0 1.6900 2.1900 0.0000 C 0 0 0 0 0 0 0.8400 2.6800 0.0000 C 0 0 0 0 0 0 0.0000 2.1900 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.8400 3.6500 0.0000 Br 0 0 0 0 0 0 3.3700 -0.7300 0.0000 N 0 0 0 0 0 0 3.3700 -1.7000 0.0000 C 0 0 0 0 0 0 2.5300 -2.1900 0.0000 N 0 0 0 0 0 0 -0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 -0.8400 -3.1600 0.0000 C 0 0 0 0 0 0 -1.6900 -3.6500 0.0000 C 0 0 0 0 0 0 -2.5300 -3.1600 0.0000 C 0 0 0 0 0 0 -2.5300 -2.1900 0.0000 C 0 0 0 0 0 0 -1.6900 -1.7000 0.0000 C 0 0 0 0 0 0 -3.3700 -1.7000 0.0000 F 0 0 0 0 0 0 -3.3700 -3.6500 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 15 16 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 24 1 0 21 22 2 0 21 23 1 0 M END > (7871) R563609 > (7871) C17H11BrF2N4 > (7871) 389.202117919922 > (7871) > (7871) 99 > (7871) G > (7871) 5 > (7871) MyriaScreenII > (7871) http://myriascreen.com/ > (7871) C1=C(Nc2n(C1c1ccc(cc1)Br)ncn2)c1ccc(c(c1)F)F > (7871) 5-(3,4-difluorophenyl)-7-(4-bromophenyl)-4,7,8-trihydro-1,2,4-triazolo[1,5-a]p yrimidine > (7871) 4 > (7871) 4 > (7871) 1 > (7871) -4.78335809707642 > (7871) 4.67940330505371 > (7871) 0 > (7871) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 N 0 0 0 0 0 0 1.6800 -1.2200 0.0000 C 0 0 0 0 0 0 1.6800 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 C 0 0 0 0 0 0 1.6800 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 2.6700 0.0000 C 0 0 0 0 0 0 0.8400 3.1600 0.0000 C 0 0 0 0 0 0 0.0000 2.6700 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 1.2200 0.0000 Cl 0 0 0 0 0 0 3.3700 -0.2400 0.0000 N 0 0 0 0 0 0 3.3700 -1.2200 0.0000 C 0 0 0 0 0 0 2.5300 -1.7000 0.0000 N 0 0 0 0 0 0 -0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 -1.6800 -3.1600 0.0000 C 0 0 0 0 0 0 -2.5300 -2.6700 0.0000 C 0 0 0 0 0 0 -2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 -1.2200 0.0000 C 0 0 0 0 0 0 -3.3700 -3.1600 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 2 0 15 16 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (7872) R564141 > (7872) C17H12Cl2N4 > (7872) 343.214630126953 > (7872) > (7872) 99 > (7872) H > (7872) 5 > (7872) MyriaScreenII > (7872) http://myriascreen.com/ > (7872) C1=C(Nc2n(C1c1ccccc1Cl)ncn2)c1ccc(cc1)Cl > (7872) 5-(4-chlorophenyl)-7-(2-chlorophenyl)-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyri midine > (7872) 4 > (7872) 4 > (7872) 1 > (7872) -4.93603992462158 > (7872) 5.02028369903564 > (7872) 0 > (7872) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.8900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.8900 -1.1900 0.0000 C 0 0 0 0 0 0 -2.0600 -1.6700 0.0000 N 0 0 0 0 0 0 -1.2400 -1.1900 0.0000 C 0 0 0 0 0 0 -1.2400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -0.2400 0.0000 S 0 0 0 0 0 0 1.2400 0.2400 0.0000 C 0 0 0 0 0 0 1.2400 1.1900 0.0000 N 0 0 0 0 0 0 -0.4100 1.1900 0.0000 C 0 0 0 0 0 0 -1.2400 1.6700 0.0000 O 0 0 0 0 0 0 2.0600 1.6700 0.0000 C 0 0 0 0 0 0 2.8900 1.1900 0.0000 C 0 0 0 0 0 0 3.7100 1.6700 0.0000 C 0 0 0 0 0 0 3.7100 2.6200 0.0000 C 0 0 0 0 0 0 2.8900 3.0900 0.0000 C 0 0 0 0 0 0 2.0600 2.6200 0.0000 C 0 0 0 0 0 0 4.5300 3.0900 0.0000 Br 0 0 0 0 0 0 2.0600 -0.2400 0.0000 S 0 0 0 0 0 0 -0.4100 -1.6700 0.0000 O 0 0 0 0 0 0 -2.0600 -2.6200 0.0000 C 0 0 0 0 0 0 -1.2400 -3.0900 0.0000 C 0 0 0 0 0 0 -3.7100 -1.6700 0.0000 C 0 0 0 0 0 0 -4.5300 -1.1900 0.0000 C 0 0 0 0 0 0 -4.5300 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7100 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 20 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 19 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 21 22 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (7873) R564257 > (7873) C19H13BrN2O2S2 > (7873) 445.360504150391 > (7873) > (7873) 99 > (7873) A > (7873) 6 > (7873) MyriaScreenII > (7873) http://myriascreen.com/ > (7873) c1/2c(N(C(C2=C2\SC(N(C2=O)c2ccc(cc2)Br)=S)=O)CC)cccc1 > (7873) 3-(4-bromophenyl)-5-(1-ethyl-2-oxobenzo[d]azolin-3-ylidene)-2-thioxo-1,3-thiaz olidin-4-one > (7873) 4 > (7873) 4 > (7873) 1 > (7873) -5.20199489593506 > (7873) 4.58110284805298 > (7873) 2 > (7873) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -2.4900 0.4800 0.0000 C 0 0 0 0 0 0 -2.4900 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 N 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.9600 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 S 0 0 0 0 0 0 1.6600 0.9600 0.0000 C 0 0 0 0 0 0 1.6600 1.9200 0.0000 N 0 0 0 0 0 0 0.0000 1.9200 0.0000 C 0 0 0 0 0 0 -0.8300 2.4000 0.0000 O 0 0 0 0 0 0 2.4900 2.4000 0.0000 C 0 0 0 0 0 0 3.3200 1.9200 0.0000 C 0 0 0 0 0 0 4.1500 2.4000 0.0000 C 0 0 0 0 0 0 4.1500 3.3600 0.0000 C 0 0 0 0 0 0 3.3200 3.8300 0.0000 C 0 0 0 0 0 0 2.4900 3.3600 0.0000 C 0 0 0 0 0 0 2.4900 0.4800 0.0000 S 0 0 0 0 0 0 0.0000 -0.9600 0.0000 O 0 0 0 0 0 0 -1.6600 -1.9200 0.0000 C 0 0 0 0 0 0 -0.8300 -2.4000 0.0000 C 0 0 0 0 0 0 0.0000 -1.9200 0.0000 C 0 0 0 0 0 0 0.8300 -2.4000 0.0000 C 0 0 0 0 0 0 0.8300 -3.3600 0.0000 C 0 0 0 0 0 0 0.0000 -3.8300 0.0000 C 0 0 0 0 0 0 -0.8300 -3.3600 0.0000 C 0 0 0 0 0 0 -3.3200 -0.9600 0.0000 C 0 0 0 0 0 0 -4.1500 -0.4800 0.0000 C 0 0 0 0 0 0 -4.1500 0.4800 0.0000 C 0 0 0 0 0 0 -3.3200 0.9600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 30 1 0 2 3 1 0 2 27 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (7874) R564605 > (7874) C24H16N2O2S2 > (7874) 428.535308837891 > (7874) > (7874) 99 > (7874) B > (7874) 6 > (7874) MyriaScreenII > (7874) http://myriascreen.com/ > (7874) c1/2c(N(C(C2=C2\SC(N(C2=O)c2ccccc2)=S)=O)Cc2ccccc2)cccc1 > (7874) 5-[2-oxo-1-benzylbenzo[d]azolin-3-ylidene]-3-phenyl-2-thioxo-1,3-thiazolidin-4 -one > (7874) 4 > (7874) 4 > (7874) 1 > (7874) -5.62277412414551 > (7874) 5.20152950286865 > (7874) 2 > (7874) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.4200 0.4900 0.0000 N 0 0 0 0 0 0 -0.4200 0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 1.9400 0.0000 C 0 0 0 0 0 0 1.2600 1.9400 0.0000 C 0 0 0 0 0 0 1.2600 0.9700 0.0000 N 0 0 0 0 0 0 2.1000 2.4300 0.0000 C 0 0 0 0 0 0 -1.2600 2.4300 0.0000 S 0 0 0 0 0 0 -1.2600 3.4000 0.0000 C 0 0 0 0 0 0 -0.4200 3.8900 0.0000 C 0 0 0 0 0 0 -0.4200 4.8600 0.0000 C 0 0 0 0 0 0 -1.2600 5.3500 0.0000 C 0 0 0 0 0 0 -2.1100 4.8600 0.0000 C 0 0 0 0 0 0 -2.1100 3.8900 0.0000 C 0 0 0 0 0 0 -1.2600 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 -0.4900 0.0000 S 0 0 0 0 0 0 1.2600 -0.9700 0.0000 O 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1100 -0.9700 0.0000 C 0 0 0 0 0 0 -2.1100 -1.9500 0.0000 C 0 0 0 0 0 0 -1.2600 -2.4300 0.0000 C 0 0 0 0 0 0 -0.4200 -1.9500 0.0000 C 0 0 0 0 0 0 -2.9500 -2.4300 0.0000 Cl 0 0 0 0 0 0 -0.4200 0.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 2 0 15 17 1 0 15 24 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (7875) R567604 > (7875) C17H15ClN2O2S2 > (7875) 378.903076171875 > (7875) > (7875) 99 > (7875) C > (7875) 6 > (7875) MyriaScreenII > (7875) http://myriascreen.com/ > (7875) n1(c(c(c(n1)C)Sc1ccccc1)C)S(=O)(c1ccc(cc1)Cl)=O > (7875) 1-[(3,5-dimethyl-4-phenylthiopyrazolyl)sulfonyl]-4-chlorobenzene > (7875) 4 > (7875) 4 > (7875) 1 > (7875) -5.33399391174316 > (7875) 5.55989122390747 > (7875) 2 > (7875) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7000 0.0000 C 0 0 0 0 0 0 0.4200 -2.1900 0.0000 N 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 1.2600 -0.7300 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.7300 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 2.1900 0.0000 C 0 0 0 0 0 0 0.4200 2.6700 0.0000 C 0 0 0 0 0 0 -0.4200 2.1900 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 3.6400 0.0000 F 0 0 0 0 0 0 2.9400 -0.7300 0.0000 N 0 0 0 0 0 0 2.9400 -1.7000 0.0000 C 0 0 0 0 0 0 2.1000 -2.1900 0.0000 N 0 0 0 0 0 0 -1.2600 -2.1900 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 -2.9400 -2.1900 0.0000 C 0 0 0 0 0 0 -2.9400 -3.1600 0.0000 C 0 0 0 0 0 0 -2.1000 -3.6400 0.0000 C 0 0 0 0 0 0 -1.2600 -3.1600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 15 16 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (7876) R568643 > (7876) C17H15FN4 > (7876) 294.331451416016 > (7876) > (7876) 99 > (7876) D > (7876) 6 > (7876) MyriaScreenII > (7876) http://myriascreen.com/ > (7876) C1C(Nc2n(C1c1ccc(cc1)F)ncn2)c1ccccc1 > (7876) 7-(4-fluorophenyl)-5-phenyl-4H,5H,6H,7H-1,2,4-triazolo[1,5-a]1,3-diazaperhydro ine > (7876) 4 > (7876) 4 > (7876) 0 > (7876) -4.48843765258789 > (7876) 3.99263739585876 > (7876) 0 > (7876) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.8400 -2.1900 0.0000 N 0 0 0 0 0 0 1.6900 -1.7000 0.0000 C 0 0 0 0 0 0 1.6900 -0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 C 0 0 0 0 0 0 1.6900 1.2200 0.0000 C 0 0 0 0 0 0 1.6900 2.1900 0.0000 C 0 0 0 0 0 0 0.8400 2.6800 0.0000 C 0 0 0 0 0 0 0.0000 2.1900 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 Cl 0 0 0 0 0 0 0.8400 3.6500 0.0000 Cl 0 0 0 0 0 0 3.3700 -0.7300 0.0000 N 0 0 0 0 0 0 3.3700 -1.7000 0.0000 C 0 0 0 0 0 0 2.5300 -2.1900 0.0000 N 0 0 0 0 0 0 -0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 -1.6900 -1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 -2.1900 0.0000 C 0 0 0 0 0 0 -2.5300 -3.1600 0.0000 C 0 0 0 0 0 0 -1.6900 -3.6500 0.0000 C 0 0 0 0 0 0 -0.8400 -3.1600 0.0000 C 0 0 0 0 0 0 -3.3700 -3.6500 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 1 0 4 17 2 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 15 16 2 0 16 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (7877) R568694 > (7877) C17H13Cl2FN4 > (7877) 363.220977783203 > (7877) > (7877) 99 > (7877) E > (7877) 6 > (7877) MyriaScreenII > (7877) http://myriascreen.com/ > (7877) C1C(Nc2n(C1c1ccc(cc1Cl)Cl)ncn2)c1ccc(cc1)F > (7877) 7-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-4H,5H,6H,7H-1,2,4-triazolo[1,5-a]1,3 -diazaperhydroine > (7877) 4 > (7877) 4 > (7877) 1 > (7877) -4.97541236877441 > (7877) 5.07947731018066 > (7877) 0 > (7877) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 Cl 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 Cl 0 0 0 0 0 0 -3.0300 1.0000 0.0000 N 0 0 0 0 0 0 -3.9000 0.5000 0.0000 O 0 0 0 0 0 0 -3.0300 2.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 3 4 2 0 3 15 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 2 0 16 18 1 0 M CHG 2 16 1 18 -1 M END > (7878) R579939 > (7878) C12H7Cl2NO3 > (7878) 284.097930908203 > (7878) > (7878) 99 > (7878) F > (7878) 6 > (7878) MyriaScreenII > (7878) http://myriascreen.com/ > (7878) c1(cc(c(cc1)Oc1ccc(cc1)Cl)Cl)[N+](=O)[O-] > (7878) 2-chloro-1-(4-chlorophenoxy)-4-nitrobenzene > (7878) 4 > (7878) 4 > (7878) 1 > (7878) -4.4284930229187 > (7878) 4.55185651779175 > (7878) 3 > (7878) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 O 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 12 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 11 2 0 9 10 1 0 M END > (7879) R580392 > (7879) C9H12O4 > (7879) 184.191879272461 > (7879) > (7879) 99 > (7879) G > (7879) 6 > (7879) MyriaScreenII > (7879) http://myriascreen.com/ > (7879) C1=C(CC(C(C1=O)C(OC)=O)C)O > (7879) methyl 4-hydroxy-6-methyl-2-oxocyclohex-3-enecarboxylate > (7879) 4 > (7879) 4 > (7879) 3 > (7879) -2.97648453712463 > (7879) 0.940710484981537 > (7879) 4 > (7879) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -4.3300 1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 S 0 0 0 0 0 0 0.8700 0.2500 0.0000 N 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0.0000 0.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 23 2 0 11 24 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 22 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (7880) R581070 > (7880) C20H15NO2S > (7880) 333.41064453125 > (7880) > (7880) 99 > (7880) H > (7880) 6 > (7880) MyriaScreenII > (7880) http://myriascreen.com/ > (7880) c1ccc2c(c1)ccc(c2)S(Nc1c2c(ccc1)cccc2)(=O)=O > (7880) naphthyl(2-naphthylsulfonyl)amine > (7880) 3 > (7880) 4 > (7880) 1 > (7880) -5.34127330780029 > (7880) 5.74904251098633 > (7880) 2 > (7880) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.5000 -0.8600 0.0000 C 0 0 0 0 0 0 1.0200 -1.7100 0.0000 C 0 0 0 0 0 0 2.0200 -1.6900 0.0000 C 0 0 0 0 0 0 2.5000 -0.8200 0.0000 C 0 0 0 0 0 0 1.9800 0.0400 0.0000 C 0 0 0 0 0 0 0.9800 0.0200 0.0000 C 0 0 0 0 0 0 0.4600 0.8800 0.0000 O 0 0 0 0 0 0 2.5400 -2.5400 0.0000 C 0 0 0 0 0 0 2.0600 -3.4200 0.0000 C 0 0 0 0 0 0 1.0600 -3.4400 0.0000 C 0 0 0 0 0 0 0.5400 -2.5900 0.0000 C 0 0 0 0 0 0 0.5600 -4.3300 0.0000 O 0 0 0 0 0 0 -0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.5000 0.8700 0.0000 C 0 0 0 0 0 0 -1.0000 1.7300 0.0000 C 0 0 0 0 0 0 -2.0000 1.7300 0.0000 C 0 0 0 0 0 0 -2.5000 0.8700 0.0000 C 0 0 0 0 0 0 -2.0000 0.0100 0.0000 C 0 0 0 0 0 0 -1.0000 -1.7300 0.0000 N 0 0 0 0 0 0 -1.9900 -1.7200 0.0000 C 0 0 0 0 0 0 -2.4900 -2.5800 0.0000 C 0 0 0 0 0 0 -2.4900 -0.8600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 13 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 13 14 1 0 13 20 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 1 0 21 22 1 0 21 23 2 0 M END > (7881) ST072554 > (7881) C19H17NO3 > (7881) 307.348907470703 > (7881) > (7881) 99 > (7881) A > (7881) 7 > (7881) MyriaScreenII > (7881) http://myriascreen.com/ > (7881) c1(c2c(ccc1O)ccc(c2)O)C(c1ccccc1)NC(C)=O > (7881) N-[(2,7-dihydroxynaphthyl)phenylmethyl]acetamide > (7881) 4 > (7881) 4 > (7881) 4 > (7881) -4.32790565490723 > (7881) 3.83784079551697 > (7881) 3 > (7881) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.4700 0.6000 0.0000 C 0 0 0 0 0 0 1.4200 0.2800 0.0000 N 0 0 0 0 0 0 2.0200 1.0900 0.0000 C 0 0 0 0 0 0 1.4200 1.8900 0.0000 C 0 0 0 0 0 0 0.4700 1.6000 0.0000 C 0 0 0 0 0 0 -0.3800 2.1100 0.0000 C 0 0 0 0 0 0 -1.2600 1.6000 0.0000 C 0 0 0 0 0 0 -1.2600 0.6000 0.0000 C 0 0 0 0 0 0 -0.3800 0.0900 0.0000 C 0 0 0 0 0 0 -2.1400 2.1100 0.0000 C 0 0 0 0 0 0 -3.0200 1.6000 0.0000 O 0 0 0 0 0 0 -2.1400 3.1000 0.0000 O 0 0 0 0 0 0 1.7500 2.8600 0.0000 C 0 0 0 0 0 0 3.0200 1.0900 0.0000 C 0 0 0 0 0 0 1.7500 -0.6600 0.0000 C 0 0 0 0 0 0 1.1000 -1.4100 0.0000 C 0 0 0 0 0 0 0.1400 -1.2200 0.0000 C 0 0 0 0 0 0 -0.5300 -1.9800 0.0000 C 0 0 0 0 0 0 -0.1900 -2.9200 0.0000 C 0 0 0 0 0 0 0.7800 -3.1000 0.0000 C 0 0 0 0 0 0 1.4200 -2.3500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 14 1 0 4 5 1 0 4 13 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 10 12 2 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (7882) ST072558 > (7882) C18H17NO2 > (7882) 279.338531494141 > (7882) > (7882) 99 > (7882) B > (7882) 7 > (7882) MyriaScreenII > (7882) http://myriascreen.com/ > (7882) c12n(c(C)c(c1cc(C(O)=O)cc2)C)Cc1ccccc1 > (7882) 2,3-dimethyl-1-benzylindole-5-carboxylic acid > (7882) 3 > (7882) 3 > (7882) 3 > (7882) -5.12718486785889 > (7882) 6.26044130325317 > (7882) 2 > (7882) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.2800 -0.2000 0.0000 C 0 0 0 0 0 0 -0.6000 0.5400 0.0000 C 0 0 0 0 0 0 0.3500 0.3200 0.0000 N 0 0 0 0 0 0 1.0600 1.0300 0.0000 C 0 0 0 0 0 0 2.0200 0.7900 0.0000 C 0 0 0 0 0 0 2.2900 -0.2000 0.0000 I 0 0 0 0 0 0 2.7200 1.4900 0.0000 C 0 0 0 0 0 0 2.4700 2.4500 0.0000 C 0 0 0 0 0 0 1.4600 2.7200 0.0000 C 0 0 0 0 0 0 0.7800 2.0100 0.0000 C 0 0 0 0 0 0 -0.8800 1.4900 0.0000 O 0 0 0 0 0 0 -1.1900 -1.1800 0.0000 C 0 0 0 0 0 0 -2.1100 -1.5600 0.0000 S 0 0 0 0 0 0 -2.7200 -0.8400 0.0000 N 0 0 0 0 0 0 -2.2300 0.0200 0.0000 C 0 0 0 0 0 0 -2.6600 0.9400 0.0000 S 0 0 0 0 0 0 -2.0700 1.7700 0.0000 C 0 0 0 0 0 0 -0.2900 -1.7100 0.0000 S 0 0 0 0 0 0 -0.3300 -2.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 15 1 0 2 3 1 0 2 11 2 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 12 18 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 18 19 1 0 M END > (7883) ST072567 > (7883) C12H11IN2OS3 > (7883) 422.334686279297 > (7883) > (7883) 99 > (7883) C > (7883) 7 > (7883) MyriaScreenII > (7883) http://myriascreen.com/ > (7883) c1(C(Nc2c(I)cccc2)=O)c(snc1SC)SC > (7883) (3,5-dimethylthioisothiazol-4-yl)-N-(2-iodophenyl)carboxamide > (7883) 3 > (7883) 4 > (7883) 3 > (7883) -4.76041889190674 > (7883) 4.53175449371338 > (7883) 1 > (7883) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -2.3400 -0.4500 0.0000 C 0 0 0 0 0 0 -3.2100 -0.9600 0.0000 C 0 0 0 0 0 0 -4.0700 -0.4500 0.0000 C 0 0 0 0 0 0 -4.0700 0.5500 0.0000 C 0 0 0 0 0 0 -3.2100 1.0600 0.0000 C 0 0 0 0 0 0 -2.3400 0.5500 0.0000 C 0 0 0 0 0 0 -4.9300 1.0400 0.0000 O 0 0 0 0 0 0 -4.9300 2.0200 0.0000 C 0 0 0 0 0 0 -4.9300 -0.9800 0.0000 O 0 0 0 0 0 0 -5.7600 -0.4900 0.0000 C 0 0 0 0 0 0 -1.4700 -0.9600 0.0000 C 0 0 0 0 0 0 -0.6000 -0.4500 0.0000 C 0 0 0 0 0 0 0.2600 -0.9600 0.0000 N 0 0 0 0 0 0 1.4900 -1.0500 0.0000 C 0 0 0 0 0 0 2.3200 -0.5500 0.0000 C 0 0 0 0 0 0 3.1700 -1.0500 0.0000 C 0 0 0 0 0 0 4.0400 -0.5500 0.0000 C 0 0 0 0 0 0 4.0400 0.4400 0.0000 C 0 0 0 0 0 0 3.1700 0.9100 0.0000 C 0 0 0 0 0 0 2.3200 0.4400 0.0000 C 0 0 0 0 0 0 3.1700 1.8600 0.0000 C 0 0 0 0 0 0 4.8700 0.9300 0.0000 O 0 0 0 0 0 0 5.7600 0.4400 0.0000 C 0 0 0 0 0 0 3.1700 -2.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 11 1 0 2 3 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 16 24 1 0 17 18 1 0 18 19 2 0 18 22 1 0 19 20 1 0 19 21 1 0 22 23 1 0 M END > (7884) ST072729 > (7884) C20H27NO3 > (7884) 329.439331054688 > (7884) (COOH)2 > (7884) 99 > (7884) D > (7884) 7 > (7884) MyriaScreenII > (7884) http://myriascreen.com/ > (7884) c1(cc(c(OC)cc1)OC)CCNCc1c(cc(OC)c(c1)C)C > (7884) [2-(3,4-dimethoxyphenyl)ethyl][(4-methoxy-2,5-dimethylphenyl)methyl]amine > (7884) 4 > (7884) 4 > (7884) 8 > (7884) -4.98872709274292 > (7884) 4.87306642532349 > (7884) 3 > (7884) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 30 0 0 0 0 0 0 0 0999 V2000 -0.5200 2.3100 0.0000 N 0 0 0 0 0 0 -1.3700 2.7900 0.0000 C 0 0 0 0 0 0 -1.3700 3.7700 0.0000 C 0 0 0 0 0 0 0.3100 3.7700 0.0000 C 0 0 0 0 0 0 0.3100 2.7900 0.0000 N 0 0 0 0 0 0 1.0700 4.5300 0.0000 C 0 0 0 0 0 0 -2.2700 3.1700 0.0000 C 0 0 0 0 0 0 -3.0900 3.5100 0.0000 F 0 0 0 0 0 0 -3.1700 2.7000 0.0000 F 0 0 0 0 0 0 -2.5700 4.1400 0.0000 F 0 0 0 0 0 0 -2.0500 2.1100 0.0000 O 0 0 0 0 0 0 -0.5200 1.3300 0.0000 C 0 0 0 0 0 0 0.3200 0.8400 0.0000 C 0 0 0 0 0 0 0.3200 -0.1300 0.0000 C 0 0 0 0 0 0 -0.5200 -0.6100 0.0000 N 0 0 0 0 0 0 -0.5300 -1.5900 0.0000 C 0 0 0 0 0 0 0.3000 -2.0700 0.0000 C 0 0 0 0 0 0 0.3000 -3.0500 0.0000 C 0 0 0 0 0 0 1.1300 -3.5400 0.0000 C 0 0 0 0 0 0 1.9100 -3.9800 0.0000 F 0 0 0 0 0 0 1.3000 -4.5300 0.0000 F 0 0 0 0 0 0 2.0900 -3.1800 0.0000 F 0 0 0 0 0 0 -0.5500 -3.5200 0.0000 O 0 0 0 0 0 0 -1.3800 -2.0600 0.0000 C 0 0 0 0 0 0 1.1600 -0.6200 0.0000 C 0 0 0 0 0 0 2.0100 -0.1300 0.0000 C 0 0 0 0 0 0 2.0000 0.8500 0.0000 C 0 0 0 0 0 0 1.1600 1.3300 0.0000 C 0 0 0 0 0 0 -1.3600 0.8400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 7 1 0 2 11 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 1 0 7 9 1 0 7 10 1 0 12 13 1 0 12 29 2 0 13 14 2 0 13 28 1 0 14 15 1 0 14 25 1 0 15 16 1 0 16 17 2 0 16 24 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 1 0 19 21 1 0 19 22 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (7885) ST072736 > (7885) C17H15F6N3O3 > (7885) 423.31494140625 > (7885) > (7885) 99 > (7885) E > (7885) 7 > (7885) MyriaScreenII > (7885) http://myriascreen.com/ > (7885) N1(C(CC(=N1)C)(C(F)(F)F)O)C(c1c(N\C(=C\C(C(F)(F)F)=O)C)cccc1)=O > (7885) (3E)-1,1,1-trifluoro-4-[(2-{[5-hydroxy-3-methyl-5-(trifluoromethyl)(2-pyrazoli nyl)]carbonyl}phenyl)amino]pent-3-en-2-one > (7885) 6 > (7885) 4 > (7885) 3 > (7885) -3.74225354194641 > (7885) 1.28182137012482 > (7885) 3 > (7885) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 2.5000 -0.6800 0.0000 C 0 0 0 0 0 0 3.0700 -1.4800 0.0000 C 0 0 0 0 0 0 3.9900 -1.1800 0.0000 C 0 0 0 0 0 0 4.0000 -0.2500 0.0000 C 0 0 0 0 0 0 3.0900 0.0600 0.0000 S 0 0 0 0 0 0 4.8300 0.2900 0.0000 C 0 0 0 0 0 0 4.7700 1.2700 0.0000 C 0 0 0 0 0 0 5.5900 1.8000 0.0000 C 0 0 0 0 0 0 5.5200 2.7900 0.0000 C 0 0 0 0 0 0 4.6500 3.2300 0.0000 C 0 0 0 0 0 0 3.8300 2.6800 0.0000 C 0 0 0 0 0 0 3.8900 1.7100 0.0000 C 0 0 0 0 0 0 4.8000 -1.7700 0.0000 C 0 0 0 0 0 0 2.7700 -2.4300 0.0000 C 0 0 0 0 0 0 3.4200 -3.1700 0.0000 N 0 0 0 0 0 0 1.8100 -2.6300 0.0000 O 0 0 0 0 0 0 0.8000 -0.6800 0.0000 N 0 0 0 0 0 0 0.3200 -1.5300 0.0000 C 0 0 0 0 0 0 -0.6400 -1.5500 0.0000 C 0 0 0 0 0 0 -1.1400 -2.4000 0.0000 O 0 0 0 0 0 0 -2.1200 -2.3900 0.0000 C 0 0 0 0 0 0 -2.6300 -3.2300 0.0000 C 0 0 0 0 0 0 -3.6000 -3.2200 0.0000 C 0 0 0 0 0 0 -4.1000 -2.3700 0.0000 C 0 0 0 0 0 0 -3.5900 -1.5500 0.0000 C 0 0 0 0 0 0 -2.6200 -1.5500 0.0000 C 0 0 0 0 0 0 -5.0900 -2.3600 0.0000 O 0 0 0 0 0 0 -5.5900 -1.5300 0.0000 C 0 0 0 0 0 0 0.8300 -2.3900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 3 13 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 14 16 2 0 17 18 1 0 18 19 1 0 18 29 2 0 19 20 1 0 20 21 1 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 24 27 1 0 25 26 1 0 27 28 1 0 M END > (7886) ST072776 > (7886) C22H22N2O4S > (7886) 410.493774414063 > (7886) > (7886) 99 > (7886) F > (7886) 7 > (7886) MyriaScreenII > (7886) http://myriascreen.com/ > (7886) c1(c(c(C)c(s1)Cc1ccccc1)C(N)=O)NC(COc1ccc(OC)cc1)=O > (7886) 2-[2-(4-methoxyphenoxy)acetylamino]-4-methyl-5-benzylthiophene-3-carboxamide > (7886) 6 > (7886) 4 > (7886) 4 > (7886) -4.79931259155273 > (7886) 3.84154796600342 > (7886) 4 > (7886) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 2.0000 2.1700 0.0000 C 0 0 0 0 0 0 2.5000 1.3000 0.0000 C 0 0 0 0 0 0 2.0000 0.4300 0.0000 C 0 0 0 0 0 0 1.0000 0.4300 0.0000 C 0 0 0 0 0 0 0.5000 1.3000 0.0000 C 0 0 0 0 0 0 1.0000 2.1700 0.0000 C 0 0 0 0 0 0 -0.5000 1.3000 0.0000 N 0 0 0 0 0 0 -1.0000 0.4300 0.0000 C 0 0 0 0 0 0 -2.0000 0.4300 0.0000 C 0 0 0 0 0 0 -2.5000 -0.4300 0.0000 N 0 0 0 0 0 0 -2.0000 -1.3000 0.0000 C 0 0 0 0 0 0 -2.5000 -2.1700 0.0000 C 0 0 0 0 0 0 -3.5000 -2.1700 0.0000 N 0 0 0 0 0 0 -4.0000 -1.3000 0.0000 C 0 0 0 0 0 0 -3.5000 -0.4300 0.0000 C 0 0 0 0 0 0 -4.0000 -3.0300 0.0000 C 0 0 0 0 0 0 -0.5000 -0.4300 0.0000 O 0 0 0 0 0 0 3.5000 1.3000 0.0000 C 0 0 0 0 0 0 4.0000 2.1700 0.0000 C 0 0 0 0 0 0 3.5000 3.0300 0.0000 C 0 0 0 0 0 0 2.5000 3.0300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 21 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (7887) ST072797 > (7887) C17H21N3O > (7887) 283.373352050781 > (7887) HCl > (7887) 99 > (7887) G > (7887) 7 > (7887) MyriaScreenII > (7887) http://myriascreen.com/ > (7887) c12c(ccc(c1)NC(CN1CCN(C)CC1)=O)cccc2 > (7887) 2-(4-methylpiperazinyl)-N-(2-naphthyl)acetamide > (7887) 4 > (7887) 4 > (7887) 1 > (7887) -3.89966773986816 > (7887) 1.76886904239655 > (7887) 1 > (7887) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.0100 -0.5500 0.0000 C 0 0 0 0 0 0 -0.0300 0.4800 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8600 2.0300 0.0000 C 0 0 0 0 0 0 -0.0400 2.5500 0.0000 C 0 0 0 0 0 0 -0.9300 2.0200 0.0000 C 0 0 0 0 0 0 -0.9000 0.9900 0.0000 C 0 0 0 0 0 0 1.7200 2.5400 0.0000 O 0 0 0 0 0 0 0.8600 -1.0300 0.0000 C 0 0 0 0 0 0 0.8600 -2.0300 0.0000 C 0 0 0 0 0 0 -0.0100 -2.5500 0.0000 N 0 0 0 0 0 0 -0.8800 -2.0300 0.0000 C 0 0 0 0 0 0 -0.8800 -1.0500 0.0000 C 0 0 0 0 0 0 -1.7400 -0.5600 0.0000 C 0 0 0 0 0 0 -2.6100 -1.0600 0.0000 O 0 0 0 0 0 0 -3.4600 -0.5800 0.0000 C 0 0 0 0 0 0 -1.7400 0.4500 0.0000 O 0 0 0 0 0 0 1.7400 -0.5500 0.0000 C 0 0 0 0 0 0 2.5900 -1.0300 0.0000 O 0 0 0 0 0 0 3.4600 -0.5500 0.0000 C 0 0 0 0 0 0 1.7400 0.2800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 13 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 9 10 2 0 9 18 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 17 2 0 15 16 1 0 18 19 1 0 18 21 2 0 19 20 1 0 M END > (7888) ST072807 > (7888) C15H15NO5 > (7888) 289.287841796875 > (7888) > (7888) 99 > (7888) H > (7888) 7 > (7888) MyriaScreenII > (7888) http://myriascreen.com/ > (7888) C1(c2cc(ccc2)O)C(=CNC=C1C(OC)=O)C(OC)=O > (7888) methyl 4-(3-hydroxyphenyl)-5-(methoxycarbonyl)-1,4-dihydropyridine-3-carboxyla te > (7888) 6 > (7888) 4 > (7888) 6 > (7888) -3.55641794204712 > (7888) 1.69736361503601 > (7888) 5 > (7888) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 2.1600 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 N 0 0 0 0 0 0 3.9000 1.7500 0.0000 C 0 0 0 0 0 0 4.7600 1.2500 0.0000 C 0 0 0 0 0 0 4.7600 0.2600 0.0000 C 0 0 0 0 0 0 3.9000 -0.2400 0.0000 C 0 0 0 0 0 0 3.0300 0.2600 0.0000 C 0 0 0 0 0 0 1.3000 0.2400 0.0000 C 0 0 0 0 0 0 0.4300 -0.2600 0.0000 C 0 0 0 0 0 0 -0.4300 0.2400 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2600 0.0000 N 0 0 0 0 0 0 -2.1600 0.2400 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2600 0.0000 C 0 0 0 0 0 0 -3.9000 0.2400 0.0000 C 0 0 0 0 0 0 -4.7600 -0.2600 0.0000 C 0 0 0 0 0 0 -4.7600 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.7500 0.0000 N 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1600 1.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 13 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 15 16 1 0 15 22 2 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (7889) ST072816 > (7889) C18H21N3O > (7889) 295.384368896484 > (7889) > (7889) 99 > (7889) A > (7889) 8 > (7889) MyriaScreenII > (7889) http://myriascreen.com/ > (7889) c1(CN2CCCCC2)ccc(NC(c2cccnc2)=O)cc1 > (7889) N-[4-(piperidylmethyl)phenyl]-3-pyridylcarboxamide > (7889) 4 > (7889) 4 > (7889) 1 > (7889) -4.29284954071045 > (7889) 3.06490874290466 > (7889) 1 > (7889) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -1.6600 1.1500 0.0000 C 0 0 0 0 0 0 -2.5200 0.6500 0.0000 C 0 0 0 0 0 0 -2.5100 -0.3500 0.0000 C 0 0 0 0 0 0 -3.3600 -0.8500 0.0000 C 0 0 0 0 0 0 -4.2200 -0.3600 0.0000 C 0 0 0 0 0 0 -4.2300 0.6400 0.0000 C 0 0 0 0 0 0 -3.3800 1.1400 0.0000 C 0 0 0 0 0 0 -0.9000 0.7200 0.0000 C 0 0 0 0 0 0 -0.9000 -0.6500 0.0000 N 0 0 0 0 0 0 -0.0500 -0.1600 0.0000 C 0 0 0 0 0 0 0.8000 -0.6500 0.0000 C 0 0 0 0 0 0 1.6700 -0.1600 0.0000 C 0 0 0 0 0 0 2.5300 -0.6500 0.0000 C 0 0 0 0 0 0 3.3900 -0.1600 0.0000 C 0 0 0 0 0 0 4.2400 -0.6700 0.0000 C 0 0 0 0 0 0 4.2300 -1.6600 0.0000 C 0 0 0 0 0 0 3.3700 -2.1500 0.0000 C 0 0 0 0 0 0 2.5200 -1.6500 0.0000 C 0 0 0 0 0 0 3.3700 -3.1400 0.0000 C 0 0 0 0 0 0 3.3900 0.8400 0.0000 O 0 0 0 0 0 0 1.6800 0.8400 0.0000 C 0 0 0 0 0 0 2.5400 1.3200 0.0000 C 0 0 0 0 0 0 2.5400 2.3200 0.0000 C 0 0 0 0 0 0 1.6900 2.8200 0.0000 C 0 0 0 0 0 0 0.8200 2.3200 0.0000 C 0 0 0 0 0 0 0.8200 1.3300 0.0000 C 0 0 0 0 0 0 -0.0500 0.8400 0.0000 O 0 0 0 0 0 0 -2.5200 1.6400 0.0000 C 0 0 0 0 0 0 -2.5200 2.6400 0.0000 C 0 0 0 0 0 0 -1.6600 3.1400 0.0000 O 0 0 0 0 0 0 -0.8000 2.6400 0.0000 C 0 0 0 0 0 0 -0.8000 1.6400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 28 1 0 1 32 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 27 2 0 11 12 1 0 12 13 1 0 12 21 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 20 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 M END > (7890) ST072825 > (7890) C28H31NO3 > (7890) 429.55908203125 > (7890) > (7890) 99 > (7890) B > (7890) 8 > (7890) MyriaScreenII > (7890) http://myriascreen.com/ > (7890) C1(c2ccccc2)(CNC(CC(c2c(ccc(c2)C)O)c2ccccc2)=O)CCOCC1 > (7890) 3-(2-hydroxy-5-methylphenyl)-3-phenyl-N-[(4-phenyl(2H-3,4,5,6-tetrahydropyran- 4-yl))methyl]propanamide > (7890) 4 > (7890) 3 > (7890) 6 > (7890) -6.13221883773804 > (7890) 7.18942451477051 > (7890) 3 > (7890) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 1.4900 -0.9900 0.0000 C 0 0 0 0 0 0 1.4900 -1.9900 0.0000 C 0 0 0 0 0 0 0.6200 -2.4700 0.0000 C 0 0 0 0 0 0 0.6200 -3.4800 0.0000 C 0 0 0 0 0 0 1.4900 -3.9600 0.0000 C 0 0 0 0 0 0 2.3500 -3.4800 0.0000 C 0 0 0 0 0 0 2.3500 -2.4700 0.0000 C 0 0 0 0 0 0 1.4900 -4.9700 0.0000 O 0 0 0 0 0 0 2.3500 -5.4900 0.0000 C 0 0 0 0 0 0 1.4900 0.0100 0.0000 C 0 0 0 0 0 0 2.3500 0.5000 0.0000 C 0 0 0 0 0 0 2.3500 1.5100 0.0000 C 0 0 0 0 0 0 1.4900 1.9900 0.0000 C 0 0 0 0 0 0 0.6200 1.5100 0.0000 C 0 0 0 0 0 0 0.6200 0.5000 0.0000 C 0 0 0 0 0 0 2.4900 -0.9900 0.0000 C 0 0 0 0 0 0 3.0100 -1.8500 0.0000 O 0 0 0 0 0 0 3.0100 -0.1200 0.0000 O 0 0 0 0 0 0 0.4800 -0.9900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 16 1 0 1 19 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 16 18 2 0 M END > (7891) ST072828 > (7891) C15H14O4 > (7891) 258.273773193359 > (7891) > (7891) 99 > (7891) C > (7891) 8 > (7891) MyriaScreenII > (7891) http://myriascreen.com/ > (7891) c1(C(c2ccccc2)(C(O)=O)O)ccc(OC)cc1 > (7891) 2-hydroxy-2-(4-methoxyphenyl)-2-phenylacetic acid > (7891) 4 > (7891) 4 > (7891) 3 > (7891) -3.74230647087097 > (7891) 2.7888388633728 > (7891) 4 > (7891) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.0100 -1.1800 0.0000 C 0 0 0 0 0 0 -0.0200 1.1800 0.0000 C 0 0 0 0 0 0 0.7900 1.6400 0.0000 C 0 0 0 0 0 0 0.7900 2.5800 0.0000 C 0 0 0 0 0 0 -0.0200 3.0400 0.0000 C 0 0 0 0 0 0 -0.8300 2.5800 0.0000 C 0 0 0 0 0 0 -0.8300 1.6400 0.0000 C 0 0 0 0 0 0 1.6000 1.1800 0.0000 C 0 0 0 0 0 0 0.8000 -1.6400 0.0000 C 0 0 0 0 0 0 0.8000 -2.5700 0.0000 C 0 0 0 0 0 0 -0.0100 -3.0400 0.0000 N 0 0 0 0 0 0 -0.8200 -2.5700 0.0000 C 0 0 0 0 0 0 -0.8200 -1.6400 0.0000 C 0 0 0 0 0 0 -1.6300 -1.1800 0.0000 C 0 0 0 0 0 0 -2.4300 -1.6400 0.0000 O 0 0 0 0 0 0 -3.2500 -1.1800 0.0000 C 0 0 0 0 0 0 -1.6300 -0.2400 0.0000 O 0 0 0 0 0 0 1.6200 -1.1800 0.0000 C 0 0 0 0 0 0 2.4300 -1.6400 0.0000 O 0 0 0 0 0 0 3.2500 -1.1800 0.0000 C 0 0 0 0 0 0 1.6200 -0.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 13 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 9 10 2 0 9 18 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 17 2 0 15 16 1 0 18 19 1 0 18 21 2 0 19 20 1 0 M END > (7892) ST072846 > (7892) C16H17NO4 > (7892) 287.315307617188 > (7892) > (7892) 99 > (7892) D > (7892) 8 > (7892) MyriaScreenII > (7892) http://myriascreen.com/ > (7892) C1(c2c(cccc2)C)C(=CNC=C1C(OC)=O)C(OC)=O > (7892) methyl 5-(methoxycarbonyl)-4-(2-methylphenyl)-1,4-dihydropyridine-3-carboxylat e > (7892) 5 > (7892) 4 > (7892) 5 > (7892) -4.03563690185547 > (7892) 2.72568368911743 > (7892) 4 > (7892) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -3.8700 -1.2900 0.0000 C 0 0 0 0 0 0 -3.1500 -1.9900 0.0000 C 0 0 0 0 0 0 -2.1800 -1.7100 0.0000 C 0 0 0 0 0 0 -1.4600 -1.0300 0.0000 N 0 0 0 0 0 0 -0.5800 -0.5600 0.0000 C 0 0 0 0 0 0 0.2700 -1.0900 0.0000 C 0 0 0 0 0 0 1.1500 -0.6300 0.0000 C 0 0 0 0 0 0 1.1900 0.3800 0.0000 C 0 0 0 0 0 0 0.3400 0.9200 0.0000 C 0 0 0 0 0 0 -0.5400 0.4400 0.0000 C 0 0 0 0 0 0 2.0700 0.8400 0.0000 N 0 0 0 0 0 0 2.1100 1.8400 0.0000 C 0 0 0 0 0 0 2.9900 2.3100 0.0000 C 0 0 0 0 0 0 3.8300 1.7800 0.0000 N 0 0 0 0 0 0 3.8000 0.7800 0.0000 C 0 0 0 0 0 0 2.9200 0.3200 0.0000 C 0 0 0 0 0 0 4.7100 2.2400 0.0000 C 0 0 0 0 0 0 5.5600 1.7100 0.0000 C 0 0 0 0 0 0 4.7500 3.2400 0.0000 O 0 0 0 0 0 0 2.0000 -1.1500 0.0000 Cl 0 0 0 0 0 0 -1.7000 -2.5800 0.0000 O 0 0 0 0 0 0 -3.3900 -2.9600 0.0000 C 0 0 0 0 0 0 -4.3600 -3.2400 0.0000 C 0 0 0 0 0 0 -5.0800 -2.5300 0.0000 C 0 0 0 0 0 0 -4.8300 -1.5600 0.0000 C 0 0 0 0 0 0 -5.5600 -0.8700 0.0000 C 0 0 0 0 0 0 -5.3100 0.1000 0.0000 C 0 0 0 0 0 0 -4.3500 0.3800 0.0000 C 0 0 0 0 0 0 -3.6300 -0.3200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 29 2 0 2 3 1 0 2 22 2 0 3 4 1 0 3 21 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 7 20 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 M END > (7893) ST072849 > (7893) C23H22ClN3O2 > (7893) 407.8994140625 > (7893) > (7893) 99 > (7893) E > (7893) 8 > (7893) MyriaScreenII > (7893) http://myriascreen.com/ > (7893) c12c(C(Nc3cc(c(N4CCN(C(C)=O)CC4)cc3)Cl)=O)cccc1cccc2 > (7893) N-[4-(4-acetylpiperazinyl)-3-chlorophenyl]naphthylcarboxamide > (7893) 5 > (7893) 4 > (7893) 1 > (7893) -5.23856830596924 > (7893) 4.47661590576172 > (7893) 2 > (7893) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2700 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2300 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7400 0.0000 C 0 0 0 0 0 0 -1.3000 -2.7200 0.0000 C 0 0 0 0 0 0 -2.1600 -3.2100 0.0000 C 0 0 0 0 0 0 -3.0300 -2.7200 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7400 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7400 0.0000 N 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1600 0.2700 0.0000 C 0 0 0 0 0 0 3.0300 0.7600 0.0000 N 0 0 0 0 0 0 2.1600 -1.7600 0.0000 N 0 0 0 0 0 0 -1.3200 0.2300 0.0000 C 0 0 0 0 0 0 -2.1800 -0.2900 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 1.2700 1.7400 0.0000 C 0 0 0 0 0 0 1.2700 2.7200 0.0000 C 0 0 0 0 0 0 0.4300 3.2100 0.0000 C 0 0 0 0 0 0 -0.4300 2.7300 0.0000 C 0 0 0 0 0 0 -0.4300 1.7400 0.0000 C 0 0 0 0 0 0 2.1600 1.2500 0.0000 O 0 0 0 0 0 0 3.1600 1.8100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 18 1 0 2 3 2 0 2 16 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 2 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 3 0 16 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 24 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 25 1 0 M END > (7894) ST072859 > (7894) C21H19N3O > (7894) 329.401489257813 > (7894) > (7894) 99 > (7894) F > (7894) 8 > (7894) MyriaScreenII > (7894) http://myriascreen.com/ > (7894) c1(c(c(c2ccccc2)nc(c1C#N)N)CC)c1c(cccc1)OC > (7894) 2-amino-5-ethyl-4-(2-methoxyphenyl)-6-phenylpyridine-3-carbonitrile > (7894) 4 > (7894) 4 > (7894) 3 > (7894) -5.15417861938477 > (7894) 5.47334671020508 > (7894) 1 > (7894) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.9700 0.8400 0.0000 C 0 0 0 0 0 0 -0.4700 0.0000 0.0000 N 0 0 0 0 0 0 -0.9600 -0.8600 0.0000 C 0 0 0 0 0 0 -1.9300 -0.8600 0.0000 N 0 0 0 0 0 0 -0.4900 -1.6900 0.0000 C 0 0 0 0 0 0 0.5100 0.0000 0.0000 C 0 0 0 0 0 0 0.9800 -0.8500 0.0000 C 0 0 0 0 0 0 1.8500 -0.8500 0.0000 C 0 0 0 0 0 0 2.3400 -1.6900 0.0000 C 0 0 0 0 0 0 3.3000 -1.6900 0.0000 C 0 0 0 0 0 0 3.7800 -0.8400 0.0000 C 0 0 0 0 0 0 3.3200 0.0000 0.0000 C 0 0 0 0 0 0 2.3400 0.0000 0.0000 C 0 0 0 0 0 0 -0.5000 1.6900 0.0000 N 0 0 0 0 0 0 -3.3400 0.0000 0.0000 C 0 0 0 0 0 0 -3.7800 -0.8400 0.0000 O 0 0 0 0 0 0 -3.7500 0.8600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 2 0 16 18 1 0 M END > (7895) ST072908 > (7895) C13H16N4O > (7895) 244.296401977539 > (7895) > (7895) 99 > (7895) G > (7895) 8 > (7895) MyriaScreenII > (7895) http://myriascreen.com/ > (7895) c1(c(n(CCc2ccccc2)c(n1)C)N)C(=O)N > (7895) 5-amino-2-methyl-1-(2-phenylethyl)imidazole-4-carboxamide > (7895) 5 > (7895) 4 > (7895) 3 > (7895) -3.51075553894043 > (7895) 2.13676857948303 > (7895) 1 > (7895) 4 $$$$ 12131116032D http://www.chemnavigator.com 36 41 0 0 0 0 0 0 0 0999 V2000 2.8000 -0.0600 0.0000 N 0 0 0 0 0 0 1.8800 0.3200 0.0000 C 0 0 0 0 0 0 0.9900 -0.1900 0.0000 C 0 0 0 0 0 0 0.8200 -1.1400 0.0000 C 0 0 0 0 0 0 1.5100 -1.9200 0.0000 N 0 0 0 0 0 0 2.4800 -1.8300 0.0000 C 0 0 0 0 0 0 3.0900 -1.0100 0.0000 C 0 0 0 0 0 0 4.0900 -1.1000 0.0000 C 0 0 0 0 0 0 4.5200 -2.0000 0.0000 C 0 0 0 0 0 0 3.9200 -2.8700 0.0000 C 0 0 0 0 0 0 2.9200 -2.7800 0.0000 C 0 0 0 0 0 0 -0.1300 -1.5300 0.0000 C 0 0 0 0 0 0 -0.9000 -0.8800 0.0000 C 0 0 0 0 0 0 -0.7300 0.1100 0.0000 C 0 0 0 0 0 0 0.2200 0.4500 0.0000 C 0 0 0 0 0 0 0.2700 0.8200 0.0000 O 0 0 0 0 0 0 -1.8500 -1.2300 0.0000 C 0 0 0 0 0 0 -2.0100 -2.2000 0.0000 C 0 0 0 0 0 0 -2.9100 -2.5600 0.0000 C 0 0 0 0 0 0 -3.7000 -1.9300 0.0000 C 0 0 0 0 0 0 -3.5400 -0.9600 0.0000 C 0 0 0 0 0 0 -2.5900 -0.6100 0.0000 C 0 0 0 0 0 0 -4.6500 -2.2800 0.0000 O 0 0 0 0 0 0 -5.4200 -1.6600 0.0000 C 0 0 0 0 0 0 -3.0100 -3.5500 0.0000 O 0 0 0 0 0 0 -2.2400 -4.1400 0.0000 C 0 0 0 0 0 0 1.8500 1.3100 0.0000 C 0 0 0 0 0 0 1.0400 1.8700 0.0000 S 0 0 0 0 0 0 1.3300 2.8400 0.0000 C 0 0 0 0 0 0 2.3100 2.8500 0.0000 C 0 0 0 0 0 0 2.6400 1.9100 0.0000 C 0 0 0 0 0 0 3.5500 0.6200 0.0000 C 0 0 0 0 0 0 4.5000 0.3200 0.0000 C 0 0 0 0 0 0 5.1500 -0.3900 0.0000 C 0 0 0 0 0 0 5.4300 0.5400 0.0000 C 0 0 0 0 0 0 3.4800 0.9800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 32 1 0 2 3 1 0 2 27 1 0 3 4 2 0 3 15 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 19 25 1 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 25 26 1 0 27 28 1 0 27 31 2 0 28 29 1 0 29 30 2 0 30 31 1 0 32 33 1 0 32 36 2 0 33 34 1 0 33 35 1 0 34 35 1 0 M END > (7896) ST072987 > (7896) C29H28N2O4S > (7896) 500.618408203125 > (7896) > (7896) 99 > (7896) H > (7896) 8 > (7896) MyriaScreenII > (7896) http://myriascreen.com/ > (7896) N1(C(C2=C(CC(CC2=O)c2cc(OC)c(cc2)OC)Nc2c1cccc2)c1sccc1)C(C1CC1)=O > (7896) 3-(3,4-dimethoxyphenyl)-10-(cyclopropylcarbonyl)-11-(2-thienyl)-2,3,4-trihydro -5H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one > (7896) 6 > (7896) 3 > (7896) 5 > (7896) -6.37102270126343 > (7896) 6.97990703582764 > (7896) 4 > (7896) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 0.5000 1.3000 0.0000 C 0 0 0 0 0 0 1.0000 0.4300 0.0000 N 0 0 0 0 0 0 2.0000 0.4300 0.0000 C 0 0 0 0 0 0 2.5000 1.3000 0.0000 C 0 0 0 0 0 0 3.5000 1.3000 0.0000 C 0 0 0 0 0 0 4.0000 2.1700 0.0000 C 0 0 0 0 0 0 3.5000 3.0300 0.0000 C 0 0 0 0 0 0 2.5000 3.0300 0.0000 C 0 0 0 0 0 0 2.0000 2.1700 0.0000 C 0 0 0 0 0 0 2.5000 -0.4300 0.0000 C 0 0 0 0 0 0 2.0000 -1.3000 0.0000 C 0 0 0 0 0 0 2.5000 -2.1700 0.0000 C 0 0 0 0 0 0 3.5000 -2.1700 0.0000 C 0 0 0 0 0 0 4.0000 -1.3000 0.0000 C 0 0 0 0 0 0 3.5000 -0.4300 0.0000 C 0 0 0 0 0 0 -0.5000 1.3000 0.0000 C 0 0 0 0 0 0 -1.0000 0.4300 0.0000 C 0 0 0 0 0 0 -2.0000 0.4300 0.0000 C 0 0 0 0 0 0 -2.5000 -0.4300 0.0000 C 0 0 0 0 0 0 -2.0000 -1.3000 0.0000 C 0 0 0 0 0 0 -1.0000 -1.3000 0.0000 C 0 0 0 0 0 0 -0.5000 -0.4300 0.0000 C 0 0 0 0 0 0 -2.5000 -2.1700 0.0000 C 0 0 0 0 0 0 -3.5000 -2.1700 0.0000 C 0 0 0 0 0 0 -4.0000 -3.0300 0.0000 C 0 0 0 0 0 0 -4.0000 -1.3000 0.0000 C 0 0 0 0 0 0 -1.0000 2.1600 0.0000 C 0 0 0 0 0 0 1.0000 2.1600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 28 2 0 2 3 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 16 27 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 23 24 1 0 24 25 1 0 24 26 1 0 M END > (7897) ST073003 > (7897) C26H29NO > (7897) 371.522399902344 > (7897) > (7897) 99 > (7897) A > (7897) 9 > (7897) MyriaScreenII > (7897) http://myriascreen.com/ > (7897) C(NC(c1ccccc1)c1ccccc1)(C(c1ccc(cc1)CC(C)C)C)=O > (7897) N-(diphenylmethyl)-2-[4-(2-methylpropyl)phenyl]propanamide > (7897) 2 > (7897) 3 > (7897) 3 > (7897) -6.52172470092773 > (7897) 8.90570735931396 > (7897) 1 > (7897) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.7500 0.0000 N 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.7400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 -0.8600 1.2600 0.0000 C 0 0 0 0 0 0 0.8600 -0.7500 0.0000 C 0 0 0 0 0 0 0.8600 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -2.2500 0.0000 C 0 0 0 0 0 0 2.5900 -1.7500 0.0000 C 0 0 0 0 0 0 2.5900 -0.7500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.7500 0.0000 Cl 0 0 0 0 0 0 3.4600 -2.2500 0.0000 N 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 2.2500 0.0000 O 0 0 0 0 0 0 -3.4600 0.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 15 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 15 16 2 0 15 17 1 0 M END > (7898) ST073038 > (7898) C12H16ClN3O > (7898) 253.731353759766 > (7898) > (7898) 99 > (7898) B > (7898) 9 > (7898) MyriaScreenII > (7898) http://myriascreen.com/ > (7898) N1(CCN(CC1)c1c(cc(cc1)N)Cl)C(=O)C > (7898) 1-acetyl-4-(4-amino-2-chlorophenyl)piperazine > (7898) 4 > (7898) 4 > (7898) 0 > (7898) -3.49770379066467 > (7898) 1.50014221668243 > (7898) 1 > (7898) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.6000 2.7500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 N 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 2.7500 0.0000 C 0 0 0 0 0 0 -1.7300 3.2600 0.0000 C 0 0 0 0 0 0 -0.0100 3.2500 0.0000 C 0 0 0 0 0 0 0.8600 2.7500 0.0000 C 0 0 0 0 0 0 0.8600 1.7500 0.0000 C 0 0 0 0 0 0 -0.0100 1.2500 0.0000 C 0 0 0 0 0 0 -0.0100 0.2500 0.0000 O 0 0 0 0 0 0 0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 0.8600 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 N 0 0 0 0 0 0 2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 O 0 0 0 0 0 0 2.6000 -3.2600 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > (7899) ST073044 > (7899) C14H20N2O2 > (7899) 248.325073242188 > (7899) > (7899) 99 > (7899) C > (7899) 9 > (7899) MyriaScreenII > (7899) http://myriascreen.com/ > (7899) C1C(C)Nc2c(C1)cccc2OCCNC(=O)C > (7899) N-[2-(2-methyl-8-1,2,3,4-tetrahydroquinolyloxy)ethyl]acetamide > (7899) 4 > (7899) 4 > (7899) 4 > (7899) -3.72546529769897 > (7899) 2.3947172164917 > (7899) 2 > (7899) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 1.7200 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5100 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 1.7200 -2.0100 0.0000 C 0 0 0 0 0 0 2.5800 -1.5000 0.0000 N 0 0 0 0 0 0 2.5800 -0.5100 0.0000 C 0 0 0 0 0 0 3.4800 0.0000 0.0000 C 0 0 0 0 0 0 1.7200 -3.0000 0.0000 O 0 0 0 0 0 0 -0.0100 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5100 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -2.6200 -0.5100 0.0000 N 0 0 0 0 0 0 -3.4800 0.0000 0.0000 O 0 0 0 0 0 0 -2.6200 -1.5000 0.0000 O 0 0 0 0 0 0 -1.7300 0.9900 0.0000 C 0 0 0 0 0 0 -0.8500 1.5000 0.0000 C 0 0 0 0 0 0 0.0100 0.9900 0.0000 C 0 0 0 0 0 0 -2.5800 1.5000 0.0000 O 0 0 0 0 0 0 1.7200 0.9900 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 2.6000 1.5000 0.0000 O 0 0 0 0 0 0 2.6000 2.4900 0.0000 C 0 0 0 0 0 0 3.4600 3.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 19 1 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 1 0 9 10 1 0 9 17 2 0 10 11 2 0 11 12 1 0 11 15 1 0 12 13 1 0 12 14 2 0 15 16 2 0 15 18 1 0 16 17 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 M CHG 2 12 1 13 -1 M END > (7900) ST073077 > (7900) C14H15N3O6 > (7900) 321.289733886719 > (7900) > (7900) 99 > (7900) D > (7900) 9 > (7900) MyriaScreenII > (7900) http://myriascreen.com/ > (7900) C=1(C(NC(NC1C)=O)c1cc([N+]([O-])=O)c(cc1)O)C(=O)OCC > (7900) ethyl 6-(4-hydroxy-3-nitrophenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-ca rboxylate > (7900) 9 > (7900) 4 > (7900) 5 > (7900) -3.77227687835693 > (7900) 2.63209271430969 > (7900) 6 > (7900) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.7400 0.2800 0.0000 N 0 0 0 0 0 0 0.1600 0.0300 0.0000 C 0 0 0 0 0 0 0.8400 0.6900 0.0000 C 0 0 0 0 0 0 0.5900 1.5900 0.0000 C 0 0 0 0 0 0 1.2600 2.2500 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 N 0 0 0 0 0 0 2.4000 1.1000 0.0000 C 0 0 0 0 0 0 1.7400 0.4400 0.0000 C 0 0 0 0 0 0 1.9700 -0.4500 0.0000 C 0 0 0 0 0 0 2.8700 -0.7000 0.0000 C 0 0 0 0 0 0 3.5400 -0.0500 0.0000 C 0 0 0 0 0 0 3.3100 0.8600 0.0000 C 0 0 0 0 0 0 3.1100 -1.6100 0.0000 O 0 0 0 0 0 0 2.4500 -2.2600 0.0000 C 0 0 0 0 0 0 2.6800 -3.1600 0.0000 C 0 0 0 0 0 0 1.0300 3.1600 0.0000 O 0 0 0 0 0 0 -0.3000 1.8400 0.0000 C 0 0 0 0 0 0 0.4000 -0.8800 0.0000 O 0 0 0 0 0 0 -1.6800 -0.2500 0.0000 C 0 0 0 0 0 0 -1.6800 -1.3200 0.0000 C 0 0 0 0 0 0 -2.6200 -1.8500 0.0000 C 0 0 0 0 0 0 -3.5600 -1.3000 0.0000 C 0 0 0 0 0 0 -3.5400 -0.2300 0.0000 C 0 0 0 0 0 0 -2.6200 0.3100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 19 1 0 2 3 1 0 2 18 2 0 3 4 1 0 4 5 1 0 4 17 1 0 5 6 1 0 5 16 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 14 15 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (7901) ST073088 > (7901) C19H20N2O3 > (7901) 324.379486083984 > (7901) > (7901) 99 > (7901) E > (7901) 9 > (7901) MyriaScreenII > (7901) http://myriascreen.com/ > (7901) N1(C(CC(C1)C(Nc1ccc(cc1)OCC)=O)=O)c1ccccc1 > (7901) N-(4-ethoxyphenyl)(5-oxo-1-phenylpyrrolidin-3-yl)carboxamide > (7901) 5 > (7901) 4 > (7901) 2 > (7901) -4.4842734336853 > (7901) 3.46078944206238 > (7901) 3 > (7901) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.3800 -5.5700 0.0000 N 0 0 0 0 0 0 -1.4700 -6.4700 0.0000 C 0 0 0 0 0 0 -0.7300 -7.0100 0.0000 C 0 0 0 0 0 0 0.0900 -6.6200 0.0000 C 0 0 0 0 0 0 0.8300 -7.1500 0.0000 C 0 0 0 0 0 0 1.6600 -6.7800 0.0000 N 0 0 0 0 0 0 2.9700 -7.7500 0.0000 C 0 0 0 0 0 0 2.8800 -8.6500 0.0000 C 0 0 0 0 0 0 3.6100 -9.1900 0.0000 C 0 0 0 0 0 0 4.4400 -8.8200 0.0000 C 0 0 0 0 0 0 4.5300 -7.9100 0.0000 C 0 0 0 0 0 0 3.8100 -7.3800 0.0000 C 0 0 0 0 0 0 3.8900 -6.4800 0.0000 C 0 0 0 0 0 0 3.5200 -10.0800 0.0000 Cl 0 0 0 0 0 0 0.7300 -8.0500 0.0000 O 0 0 0 0 0 0 0.1800 -5.7300 0.0000 C 0 0 0 0 0 0 -1.9700 -6.7000 0.0000 O 0 0 0 0 0 0 -2.0400 -4.7600 0.0000 C 0 0 0 0 0 0 -1.6600 -3.7800 0.0000 C 0 0 0 0 0 0 -2.3300 -2.9800 0.0000 C 0 0 0 0 0 0 -3.3500 -3.1400 0.0000 C 0 0 0 0 0 0 -3.7300 -4.1300 0.0000 C 0 0 0 0 0 0 -3.0600 -4.9400 0.0000 C 0 0 0 0 0 0 -3.9700 -2.3600 0.0000 C 0 0 0 0 0 0 -4.8300 -1.8500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 12 13 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 24 25 1 0 M END > (7902) ST073089 > (7902) C20H21ClN2O2 > (7902) 356.851715087891 > (7902) > (7902) 99 > (7902) F > (7902) 9 > (7902) MyriaScreenII > (7902) http://myriascreen.com/ > (7902) N1(C(CC(C1)C(Nc1cc(Cl)ccc1C)=O)=O)c1ccc(cc1)CC > (7902) N-(5-chloro-2-methylphenyl)[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]carboxamide > (7902) 4 > (7902) 4 > (7902) 1 > (7902) -5.10749626159668 > (7902) 5.10994100570679 > (7902) 2 > (7902) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.6800 -0.8900 0.0000 N 0 0 0 0 0 0 0.2100 -1.1400 0.0000 C 0 0 0 0 0 0 0.8800 -0.4800 0.0000 C 0 0 0 0 0 0 0.6400 0.4100 0.0000 C 0 0 0 0 0 0 1.3000 1.0700 0.0000 C 0 0 0 0 0 0 2.2000 0.8200 0.0000 N 0 0 0 0 0 0 2.8700 1.4700 0.0000 C 0 0 0 0 0 0 3.7600 1.2200 0.0000 C 0 0 0 0 0 0 3.9800 0.3200 0.0000 Cl 0 0 0 0 0 0 4.4100 1.8700 0.0000 C 0 0 0 0 0 0 4.2000 2.7800 0.0000 C 0 0 0 0 0 0 3.2900 3.0200 0.0000 C 0 0 0 0 0 0 2.6200 2.3700 0.0000 C 0 0 0 0 0 0 1.7300 2.6200 0.0000 C 0 0 0 0 0 0 1.0800 1.9700 0.0000 O 0 0 0 0 0 0 -0.2600 0.6700 0.0000 C 0 0 0 0 0 0 0.4400 -2.0400 0.0000 O 0 0 0 0 0 0 -1.6200 -1.4200 0.0000 C 0 0 0 0 0 0 -1.6200 -2.5000 0.0000 C 0 0 0 0 0 0 -2.5500 -3.0200 0.0000 C 0 0 0 0 0 0 -3.4700 -2.4900 0.0000 C 0 0 0 0 0 0 -3.4600 -1.4100 0.0000 C 0 0 0 0 0 0 -2.5400 -0.8800 0.0000 C 0 0 0 0 0 0 -4.4100 -3.0200 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 M END > (7903) ST073103 > (7903) C18H16ClFN2O2 > (7903) 346.788421630859 > (7903) > (7903) 99 > (7903) G > (7903) 9 > (7903) MyriaScreenII > (7903) http://myriascreen.com/ > (7903) N1(C(CC(C1)C(Nc1c(Cl)cccc1C)=O)=O)c1ccc(cc1)F > (7903) N-(2-chloro-6-methylphenyl)[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carboxamid e > (7903) 4 > (7903) 4 > (7903) 1 > (7903) -4.58739233016968 > (7903) 3.8876314163208 > (7903) 2 > (7903) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.2400 -2.0000 0.0000 N 0 0 0 0 0 0 -0.3300 -2.4000 0.0000 C 0 0 0 0 0 0 0.3300 -1.6500 0.0000 C 0 0 0 0 0 0 -0.1700 -0.7900 0.0000 C 0 0 0 0 0 0 0.2400 0.1300 0.0000 C 0 0 0 0 0 0 1.2300 0.2300 0.0000 N 0 0 0 0 0 0 1.6400 1.1500 0.0000 C 0 0 0 0 0 0 2.6300 1.2600 0.0000 C 0 0 0 0 0 0 3.0300 2.1700 0.0000 C 0 0 0 0 0 0 2.4400 2.9800 0.0000 C 0 0 0 0 0 0 1.4400 2.8700 0.0000 C 0 0 0 0 0 0 1.0500 1.9600 0.0000 C 0 0 0 0 0 0 2.8500 3.9000 0.0000 O 0 0 0 0 0 0 3.8400 4.0000 0.0000 C 0 0 0 0 0 0 3.2300 0.4600 0.0000 O 0 0 0 0 0 0 2.8200 -0.4700 0.0000 C 0 0 0 0 0 0 -0.3500 0.9300 0.0000 O 0 0 0 0 0 0 -1.1400 -1.0000 0.0000 C 0 0 0 0 0 0 -0.1200 -3.3800 0.0000 O 0 0 0 0 0 0 -2.1100 -2.5000 0.0000 C 0 0 0 0 0 0 -2.9700 -2.0000 0.0000 C 0 0 0 0 0 0 -3.8400 -2.5000 0.0000 C 0 0 0 0 0 0 -3.8400 -3.5000 0.0000 C 0 0 0 0 0 0 -2.9700 -4.0000 0.0000 C 0 0 0 0 0 0 -2.1100 -3.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 20 1 0 2 3 1 0 2 19 2 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 17 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 15 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (7904) ST073104 > (7904) C19H20N2O4 > (7904) 340.378875732422 > (7904) > (7904) 99 > (7904) H > (7904) 9 > (7904) MyriaScreenII > (7904) http://myriascreen.com/ > (7904) N1(C(CC(C1)C(Nc1c(cc(cc1)OC)OC)=O)=O)c1ccccc1 > (7904) N-(2,4-dimethoxyphenyl)(5-oxo-1-phenylpyrrolidin-3-yl)carboxamide > (7904) 6 > (7904) 4 > (7904) 3 > (7904) -4.32100629806519 > (7904) 2.82480788230896 > (7904) 4 > (7904) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.7600 -1.4800 0.0000 N 0 0 0 0 0 0 0.1500 -1.8800 0.0000 C 0 0 0 0 0 0 0.8100 -1.1400 0.0000 C 0 0 0 0 0 0 0.3100 -0.2800 0.0000 C 0 0 0 0 0 0 0.7200 0.6400 0.0000 C 0 0 0 0 0 0 1.7100 0.7500 0.0000 N 0 0 0 0 0 0 2.1100 1.6600 0.0000 C 0 0 0 0 0 0 3.1000 1.7700 0.0000 C 0 0 0 0 0 0 3.5100 2.6800 0.0000 C 0 0 0 0 0 0 4.5100 2.7900 0.0000 O 0 0 0 0 0 0 5.1000 1.9800 0.0000 C 0 0 0 0 0 0 2.9200 3.4900 0.0000 C 0 0 0 0 0 0 1.9200 3.3800 0.0000 C 0 0 0 0 0 0 1.5200 2.4700 0.0000 C 0 0 0 0 0 0 0.1300 1.4400 0.0000 O 0 0 0 0 0 0 -0.6700 -0.4900 0.0000 C 0 0 0 0 0 0 0.3600 -2.8700 0.0000 O 0 0 0 0 0 0 -1.6300 -1.9900 0.0000 C 0 0 0 0 0 0 -2.5000 -1.4900 0.0000 C 0 0 0 0 0 0 -3.3600 -1.9900 0.0000 C 0 0 0 0 0 0 -3.3600 -2.9900 0.0000 C 0 0 0 0 0 0 -2.5000 -3.4900 0.0000 C 0 0 0 0 0 0 -1.6300 -2.9900 0.0000 C 0 0 0 0 0 0 -4.2300 -3.4900 0.0000 C 0 0 0 0 0 0 -5.1000 -2.9900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 2 0 7 14 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 11 1 0 12 13 1 0 13 14 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 1 0 M END > (7905) ST073105 > (7905) C20H22N2O3 > (7905) 338.406372070313 > (7905) > (7905) 99 > (7905) A > (7905) 10 > (7905) MyriaScreenII > (7905) http://myriascreen.com/ > (7905) N1(C(CC(C1)C(Nc1cc(OC)ccc1)=O)=O)c1ccc(cc1)CC > (7905) [1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-N-(3-methoxyphenyl)carboxamide > (7905) 5 > (7905) 4 > (7905) 2 > (7905) -4.74189853668213 > (7905) 4.04892921447754 > (7905) 3 > (7905) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -0.3700 -2.0000 0.0000 N 0 0 0 0 0 0 0.5400 -2.3900 0.0000 C 0 0 0 0 0 0 1.2000 -1.6500 0.0000 C 0 0 0 0 0 0 0.7000 -0.7900 0.0000 C 0 0 0 0 0 0 1.1100 0.1300 0.0000 C 0 0 0 0 0 0 2.1000 0.2300 0.0000 N 0 0 0 0 0 0 2.5000 1.1500 0.0000 C 0 0 0 0 0 0 3.4900 1.2600 0.0000 C 0 0 0 0 0 0 3.9000 2.1700 0.0000 C 0 0 0 0 0 0 3.3100 2.9800 0.0000 C 0 0 0 0 0 0 2.3100 2.8600 0.0000 C 0 0 0 0 0 0 1.9100 1.9500 0.0000 C 0 0 0 0 0 0 3.7100 3.8900 0.0000 O 0 0 0 0 0 0 4.7000 4.0000 0.0000 C 0 0 0 0 0 0 4.0800 0.4500 0.0000 O 0 0 0 0 0 0 3.6800 -0.4700 0.0000 C 0 0 0 0 0 0 0.5200 0.9300 0.0000 O 0 0 0 0 0 0 -0.2800 -1.0000 0.0000 C 0 0 0 0 0 0 0.7500 -3.3800 0.0000 O 0 0 0 0 0 0 -1.2400 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1000 -2.0000 0.0000 C 0 0 0 0 0 0 -2.9700 -2.5000 0.0000 C 0 0 0 0 0 0 -2.9700 -3.5000 0.0000 C 0 0 0 0 0 0 -2.1000 -4.0000 0.0000 C 0 0 0 0 0 0 -1.2400 -3.5000 0.0000 C 0 0 0 0 0 0 -3.8400 -4.0000 0.0000 C 0 0 0 0 0 0 -4.7000 -3.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 20 1 0 2 3 1 0 2 19 2 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 17 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 15 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 26 27 1 0 M END > (7906) ST073106 > (7906) C21H24N2O4 > (7906) 368.432647705078 > (7906) > (7906) 99 > (7906) B > (7906) 10 > (7906) MyriaScreenII > (7906) http://myriascreen.com/ > (7906) N1(C(CC(C1)C(Nc1c(cc(cc1)OC)OC)=O)=O)c1ccc(cc1)CC > (7906) N-(2,4-dimethoxyphenyl)[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]carboxamide > (7906) 6 > (7906) 4 > (7906) 3 > (7906) -4.81418943405151 > (7906) 3.92972826957703 > (7906) 4 > (7906) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.6600 0.0900 0.0000 N 0 0 0 0 0 0 -1.3500 -0.8700 0.0000 C 0 0 0 0 0 0 -0.3500 -0.8700 0.0000 C 0 0 0 0 0 0 -0.0400 0.0900 0.0000 C 0 0 0 0 0 0 0.9100 0.4000 0.0000 C 0 0 0 0 0 0 1.6600 -0.2800 0.0000 N 0 0 0 0 0 0 2.6100 0.0400 0.0000 C 0 0 0 0 0 0 3.3500 -0.6400 0.0000 C 0 0 0 0 0 0 4.2900 -0.3400 0.0000 C 0 0 0 0 0 0 4.5100 0.6400 0.0000 C 0 0 0 0 0 0 3.7600 1.3100 0.0000 C 0 0 0 0 0 0 2.8100 1.0100 0.0000 C 0 0 0 0 0 0 5.4600 0.9500 0.0000 C 0 0 0 0 0 0 5.0400 -1.0100 0.0000 C 0 0 0 0 0 0 1.1200 1.3700 0.0000 O 0 0 0 0 0 0 -0.8500 0.6700 0.0000 C 0 0 0 0 0 0 -1.9400 -1.6800 0.0000 O 0 0 0 0 0 0 -2.6100 0.4000 0.0000 C 0 0 0 0 0 0 -3.3500 -0.2800 0.0000 C 0 0 0 0 0 0 -4.2900 0.0300 0.0000 C 0 0 0 0 0 0 -4.5100 1.0100 0.0000 C 0 0 0 0 0 0 -3.7600 1.6800 0.0000 C 0 0 0 0 0 0 -2.8200 1.3700 0.0000 C 0 0 0 0 0 0 -5.4600 1.3100 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 13 1 0 11 12 2 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 M END > (7907) ST073112 > (7907) C19H19ClN2O2 > (7907) 342.824829101563 > (7907) > (7907) 99 > (7907) C > (7907) 10 > (7907) MyriaScreenII > (7907) http://myriascreen.com/ > (7907) N1(C(CC(C1)C(Nc1cc(C)c(cc1)C)=O)=O)c1ccc(cc1)Cl > (7907) N-(3,4-dimethylphenyl)[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]carboxamide > (7907) 4 > (7907) 4 > (7907) 1 > (7907) -4.91027879714966 > (7907) 4.73123741149902 > (7907) 2 > (7907) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.1800 0.2100 0.0000 N 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 0.1300 -0.7500 0.0000 C 0 0 0 0 0 0 0.4300 0.2100 0.0000 C 0 0 0 0 0 0 1.3900 0.5200 0.0000 C 0 0 0 0 0 0 2.1300 -0.1600 0.0000 N 0 0 0 0 0 0 3.0900 0.1600 0.0000 C 0 0 0 0 0 0 3.8300 -0.5200 0.0000 C 0 0 0 0 0 0 3.6100 -1.5000 0.0000 C 0 0 0 0 0 0 2.6600 -1.8000 0.0000 C 0 0 0 0 0 0 4.7700 -0.2200 0.0000 C 0 0 0 0 0 0 4.9800 0.7600 0.0000 C 0 0 0 0 0 0 4.2400 1.4400 0.0000 C 0 0 0 0 0 0 3.2900 1.1300 0.0000 C 0 0 0 0 0 0 1.6000 1.4900 0.0000 O 0 0 0 0 0 0 -0.3700 0.7900 0.0000 C 0 0 0 0 0 0 -1.4600 -1.5600 0.0000 O 0 0 0 0 0 0 -2.1300 0.5200 0.0000 C 0 0 0 0 0 0 -2.8700 -0.1600 0.0000 C 0 0 0 0 0 0 -3.8200 0.1500 0.0000 C 0 0 0 0 0 0 -4.0300 1.1300 0.0000 C 0 0 0 0 0 0 -3.2900 1.8000 0.0000 C 0 0 0 0 0 0 -2.3400 1.4900 0.0000 C 0 0 0 0 0 0 -4.9800 1.4400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 2 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 M END > (7908) ST073114 > (7908) C19H19ClN2O2 > (7908) 342.824829101563 > (7908) > (7908) 99 > (7908) D > (7908) 10 > (7908) MyriaScreenII > (7908) http://myriascreen.com/ > (7908) N1(C(CC(C1)C(Nc1c(CC)cccc1)=O)=O)c1ccc(cc1)Cl > (7908) [1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-N-(2-ethylphenyl)carboxamide > (7908) 4 > (7908) 4 > (7908) 2 > (7908) -4.89150428771973 > (7908) 4.6647629737854 > (7908) 2 > (7908) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.1300 -1.0900 0.0000 N 0 0 0 0 0 0 -0.2400 -1.3400 0.0000 C 0 0 0 0 0 0 0.4300 -0.6800 0.0000 C 0 0 0 0 0 0 0.1900 0.2100 0.0000 C 0 0 0 0 0 0 0.8600 0.8700 0.0000 C 0 0 0 0 0 0 1.7500 0.6200 0.0000 N 0 0 0 0 0 0 2.4200 1.2700 0.0000 C 0 0 0 0 0 0 3.3100 1.0200 0.0000 C 0 0 0 0 0 0 3.9700 1.6700 0.0000 C 0 0 0 0 0 0 3.7500 2.5800 0.0000 C 0 0 0 0 0 0 2.8400 2.8200 0.0000 C 0 0 0 0 0 0 2.1800 2.1700 0.0000 C 0 0 0 0 0 0 4.4100 3.2200 0.0000 Cl 0 0 0 0 0 0 4.8600 1.4100 0.0000 Cl 0 0 0 0 0 0 0.6300 1.7700 0.0000 O 0 0 0 0 0 0 -0.7100 0.4700 0.0000 C 0 0 0 0 0 0 -0.0100 -2.2400 0.0000 O 0 0 0 0 0 0 -2.0700 -1.6200 0.0000 C 0 0 0 0 0 0 -2.9900 -1.0800 0.0000 C 0 0 0 0 0 0 -3.9100 -1.6100 0.0000 C 0 0 0 0 0 0 -3.9200 -2.6900 0.0000 C 0 0 0 0 0 0 -3.0000 -3.2200 0.0000 C 0 0 0 0 0 0 -2.0700 -2.7000 0.0000 C 0 0 0 0 0 0 -4.8600 -3.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 13 1 0 11 12 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (7909) ST073120 > (7909) C18H16Cl2N2O2 > (7909) 363.242706298828 > (7909) > (7909) 99 > (7909) E > (7909) 10 > (7909) MyriaScreenII > (7909) http://myriascreen.com/ > (7909) N1(C(CC(C1)C(Nc1cc(Cl)c(cc1)Cl)=O)=O)c1ccc(cc1)C > (7909) N-(3,4-dichlorophenyl)[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carboxamide > (7909) 4 > (7909) 4 > (7909) 1 > (7909) -4.91213798522949 > (7909) 4.74677753448486 > (7909) 2 > (7909) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.6800 -0.8900 0.0000 N 0 0 0 0 0 0 0.2100 -1.1300 0.0000 C 0 0 0 0 0 0 0.8900 -0.4700 0.0000 C 0 0 0 0 0 0 0.6500 0.4100 0.0000 C 0 0 0 0 0 0 1.3100 1.0600 0.0000 C 0 0 0 0 0 0 2.2000 0.8200 0.0000 N 0 0 0 0 0 0 2.8700 1.4800 0.0000 C 0 0 0 0 0 0 3.7500 1.2300 0.0000 C 0 0 0 0 0 0 4.4100 1.8800 0.0000 C 0 0 0 0 0 0 4.1800 2.7900 0.0000 C 0 0 0 0 0 0 3.2700 3.0300 0.0000 C 0 0 0 0 0 0 2.6200 2.3600 0.0000 C 0 0 0 0 0 0 1.7300 2.6100 0.0000 C 0 0 0 0 0 0 3.9900 0.3400 0.0000 C 0 0 0 0 0 0 1.0800 1.9600 0.0000 O 0 0 0 0 0 0 -0.2600 0.6700 0.0000 C 0 0 0 0 0 0 0.4500 -2.0400 0.0000 O 0 0 0 0 0 0 -1.6100 -1.4200 0.0000 C 0 0 0 0 0 0 -1.6200 -2.5000 0.0000 C 0 0 0 0 0 0 -2.5500 -3.0300 0.0000 C 0 0 0 0 0 0 -3.4700 -2.4900 0.0000 C 0 0 0 0 0 0 -3.4600 -1.4000 0.0000 C 0 0 0 0 0 0 -2.5400 -0.8800 0.0000 C 0 0 0 0 0 0 -4.4100 -3.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 M END > (7910) ST073123 > (7910) C20H22N2O2 > (7910) 322.406951904297 > (7910) > (7910) 99 > (7910) F > (7910) 10 > (7910) MyriaScreenII > (7910) http://myriascreen.com/ > (7910) N1(C(CC(C1)C(Nc1c(cccc1C)C)=O)=O)c1ccc(cc1)C > (7910) N-(2,6-dimethylphenyl)[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carboxamide > (7910) 4 > (7910) 4 > (7910) 1 > (7910) -4.90301752090454 > (7910) 4.70543718338013 > (7910) 2 > (7910) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.2200 -0.8800 0.0000 N 0 0 0 0 0 0 0.6700 -1.1300 0.0000 C 0 0 0 0 0 0 1.3400 -0.4800 0.0000 C 0 0 0 0 0 0 1.1000 0.4100 0.0000 C 0 0 0 0 0 0 1.7600 1.0600 0.0000 C 0 0 0 0 0 0 2.6500 0.8200 0.0000 N 0 0 0 0 0 0 3.3100 1.4700 0.0000 C 0 0 0 0 0 0 4.1900 1.2100 0.0000 C 0 0 0 0 0 0 4.4200 0.3200 0.0000 C 0 0 0 0 0 0 4.8500 1.8600 0.0000 C 0 0 0 0 0 0 4.6300 2.7500 0.0000 C 0 0 0 0 0 0 3.7400 3.0000 0.0000 C 0 0 0 0 0 0 3.0700 2.3600 0.0000 C 0 0 0 0 0 0 1.5300 1.9500 0.0000 O 0 0 0 0 0 0 0.2100 0.6700 0.0000 C 0 0 0 0 0 0 0.9000 -2.0300 0.0000 O 0 0 0 0 0 0 -1.1500 -1.4100 0.0000 C 0 0 0 0 0 0 -2.0600 -0.8700 0.0000 C 0 0 0 0 0 0 -2.9800 -1.4000 0.0000 C 0 0 0 0 0 0 -2.9900 -2.4700 0.0000 C 0 0 0 0 0 0 -2.0800 -3.0000 0.0000 C 0 0 0 0 0 0 -1.1500 -2.4800 0.0000 C 0 0 0 0 0 0 -3.9200 -2.9900 0.0000 C 0 0 0 0 0 0 -4.8500 -2.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 14 2 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 M END > (7911) ST073135 > (7911) C20H22N2O2 > (7911) 322.406951904297 > (7911) > (7911) 99 > (7911) G > (7911) 10 > (7911) MyriaScreenII > (7911) http://myriascreen.com/ > (7911) N1(C(CC(C1)C(Nc1c(C)cccc1)=O)=O)c1ccc(cc1)CC > (7911) [1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-N-(2-methylphenyl)carboxamide > (7911) 4 > (7911) 4 > (7911) 1 > (7911) -4.88325786590576 > (7911) 4.63564252853394 > (7911) 2 > (7911) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.0700 -1.4800 0.0000 N 0 0 0 0 0 0 0.8400 -1.8800 0.0000 C 0 0 0 0 0 0 1.5100 -1.1400 0.0000 C 0 0 0 0 0 0 1.0100 -0.2800 0.0000 C 0 0 0 0 0 0 1.4200 0.6400 0.0000 C 0 0 0 0 0 0 2.4000 0.7500 0.0000 N 0 0 0 0 0 0 2.8100 1.6700 0.0000 C 0 0 0 0 0 0 3.8100 1.7700 0.0000 C 0 0 0 0 0 0 4.4000 0.9700 0.0000 C 0 0 0 0 0 0 3.9900 0.0400 0.0000 C 0 0 0 0 0 0 4.2100 2.6800 0.0000 C 0 0 0 0 0 0 3.6100 3.4900 0.0000 C 0 0 0 0 0 0 2.6100 3.3800 0.0000 C 0 0 0 0 0 0 2.2200 2.4700 0.0000 C 0 0 0 0 0 0 0.8200 1.4400 0.0000 O 0 0 0 0 0 0 0.0300 -0.4900 0.0000 C 0 0 0 0 0 0 1.0500 -2.8700 0.0000 O 0 0 0 0 0 0 -0.9400 -1.9900 0.0000 C 0 0 0 0 0 0 -1.8000 -1.4900 0.0000 C 0 0 0 0 0 0 -2.6600 -1.9900 0.0000 C 0 0 0 0 0 0 -2.6600 -2.9900 0.0000 C 0 0 0 0 0 0 -1.8000 -3.4900 0.0000 C 0 0 0 0 0 0 -0.9400 -2.9900 0.0000 C 0 0 0 0 0 0 -3.5300 -3.4900 0.0000 C 0 0 0 0 0 0 -4.4000 -2.9900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 2 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 1 0 M END > (7912) ST073138 > (7912) C21H24N2O2 > (7912) 336.433837890625 > (7912) > (7912) 99 > (7912) H > (7912) 10 > (7912) MyriaScreenII > (7912) http://myriascreen.com/ > (7912) N1(C(CC(C1)C(Nc1c(CC)cccc1)=O)=O)c1ccc(cc1)CC > (7912) N-(2-ethylphenyl)[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]carboxamide > (7912) 4 > (7912) 4 > (7912) 2 > (7912) -5.11854124069214 > (7912) 5.14820432662964 > (7912) 2 > (7912) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.2200 -0.8800 0.0000 N 0 0 0 0 0 0 0.6700 -1.1300 0.0000 C 0 0 0 0 0 0 1.3400 -0.4800 0.0000 C 0 0 0 0 0 0 1.1000 0.4100 0.0000 C 0 0 0 0 0 0 1.7600 1.0600 0.0000 C 0 0 0 0 0 0 2.6500 0.8200 0.0000 N 0 0 0 0 0 0 3.3100 1.4700 0.0000 C 0 0 0 0 0 0 4.1900 1.2100 0.0000 C 0 0 0 0 0 0 4.4200 0.3200 0.0000 I 0 0 0 0 0 0 4.8500 1.8600 0.0000 C 0 0 0 0 0 0 4.6300 2.7500 0.0000 C 0 0 0 0 0 0 3.7400 3.0000 0.0000 C 0 0 0 0 0 0 3.0700 2.3600 0.0000 C 0 0 0 0 0 0 1.5300 1.9500 0.0000 O 0 0 0 0 0 0 0.2100 0.6700 0.0000 C 0 0 0 0 0 0 0.9000 -2.0300 0.0000 O 0 0 0 0 0 0 -1.1500 -1.4100 0.0000 C 0 0 0 0 0 0 -2.0600 -0.8700 0.0000 C 0 0 0 0 0 0 -2.9800 -1.4000 0.0000 C 0 0 0 0 0 0 -2.9900 -2.4700 0.0000 C 0 0 0 0 0 0 -2.0800 -3.0000 0.0000 C 0 0 0 0 0 0 -1.1500 -2.4800 0.0000 C 0 0 0 0 0 0 -3.9200 -2.9900 0.0000 C 0 0 0 0 0 0 -4.8500 -2.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 14 2 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 M END > (7913) ST073140 > (7913) C19H19IN2O2 > (7913) 434.276611328125 > (7913) > (7913) 99 > (7913) A > (7913) 11 > (7913) MyriaScreenII > (7913) http://myriascreen.com/ > (7913) N1(C(CC(C1)C(Nc1c(I)cccc1)=O)=O)c1ccc(cc1)CC > (7913) [1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-N-(2-iodophenyl)carboxamide > (7913) 4 > (7913) 4 > (7913) 1 > (7913) -5.23662996292114 > (7913) 5.37516736984253 > (7913) 2 > (7913) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.0700 -0.2200 0.0000 N 0 0 0 0 0 0 -0.7700 -1.1800 0.0000 C 0 0 0 0 0 0 0.2300 -1.1800 0.0000 C 0 0 0 0 0 0 0.5400 -0.2200 0.0000 C 0 0 0 0 0 0 1.4900 0.0900 0.0000 C 0 0 0 0 0 0 2.2400 -0.5900 0.0000 N 0 0 0 0 0 0 3.1900 -0.2700 0.0000 C 0 0 0 0 0 0 3.9300 -0.9500 0.0000 C 0 0 0 0 0 0 4.8800 -0.6500 0.0000 C 0 0 0 0 0 0 5.0900 0.3300 0.0000 C 0 0 0 0 0 0 4.3400 1.0100 0.0000 C 0 0 0 0 0 0 3.3900 0.7000 0.0000 C 0 0 0 0 0 0 2.6500 1.3600 0.0000 C 0 0 0 0 0 0 3.7200 -1.9300 0.0000 C 0 0 0 0 0 0 1.7100 1.0600 0.0000 O 0 0 0 0 0 0 -0.2700 0.3600 0.0000 C 0 0 0 0 0 0 -1.3600 -1.9900 0.0000 O 0 0 0 0 0 0 -2.0200 0.0900 0.0000 C 0 0 0 0 0 0 -2.2400 1.0600 0.0000 C 0 0 0 0 0 0 -3.1800 1.3700 0.0000 C 0 0 0 0 0 0 -3.9300 0.7000 0.0000 C 0 0 0 0 0 0 -3.7100 -0.2800 0.0000 C 0 0 0 0 0 0 -2.7700 -0.5900 0.0000 C 0 0 0 0 0 0 -4.8800 1.0100 0.0000 C 0 0 0 0 0 0 -5.0900 1.9900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 1 0 M END > (7914) ST073142 > (7914) C21H24N2O2 > (7914) 336.433837890625 > (7914) > (7914) 99 > (7914) B > (7914) 11 > (7914) MyriaScreenII > (7914) http://myriascreen.com/ > (7914) N1(C(CC(C1)C(Nc1c(cccc1C)C)=O)=O)c1ccc(cc1)CC > (7914) N-(2,6-dimethylphenyl)[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]carboxamide > (7914) 4 > (7914) 4 > (7914) 1 > (7914) -5.12588787078857 > (7914) 5.17521333694458 > (7914) 2 > (7914) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 30 0 0 0 0 0 0 0 0999 V2000 0.8700 3.2500 0.0000 C 0 0 0 0 0 0 0.8700 2.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 -0.8600 2.2500 0.0000 O 0 0 0 0 0 0 0.0000 0.7500 0.0000 N 0 0 0 0 0 0 -0.8600 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.7600 0.0000 C 0 0 0 0 0 0 -2.5900 0.2600 0.0000 C 0 0 0 0 0 0 -2.5900 -0.7400 0.0000 C 0 0 0 0 0 0 -1.7200 -1.2400 0.0000 C 0 0 0 0 0 0 -0.8600 -0.7400 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.7500 0.0000 C 0 0 0 0 0 0 -5.1900 -1.2500 0.0000 C 0 0 0 0 0 0 -6.0600 -0.7500 0.0000 C 0 0 0 0 0 0 1.7400 1.7500 0.0000 C 0 0 0 0 0 0 2.6100 2.2500 0.0000 O 0 0 0 0 0 0 1.7400 0.7500 0.0000 N 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 2.5900 -0.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.7500 0.0000 C 0 0 0 0 0 0 4.3200 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.7500 0.0000 C 0 0 0 0 0 0 5.1900 -1.2500 0.0000 C 0 0 0 0 0 0 5.1900 -2.2500 0.0000 C 0 0 0 0 0 0 6.0600 -2.7500 0.0000 C 0 0 0 0 0 0 6.0600 -3.7500 0.0000 C 0 0 0 0 0 0 0.0000 3.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 29 1 0 2 3 1 0 2 16 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (7915) ST073168 > (7915) C25H34N2O2 > (7915) 394.557250976563 > (7915) > (7915) 99 > (7915) C > (7915) 11 > (7915) MyriaScreenII > (7915) http://myriascreen.com/ > (7915) C(C(C(=O)Nc1ccc(cc1)CCCC)C(Nc1ccc(CCCC)cc1)=O)C > (7915) N-(4-butylphenyl)-N'-(4-butylphenyl)-2-ethylpropane-1,3-diamide > (7915) 4 > (7915) 3 > (7915) 7 > (7915) -6.37213611602783 > (7915) 8.5717306137085 > (7915) 2 > (7915) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -1.6900 -0.8800 0.0000 C 0 0 0 0 0 0 -2.5200 -1.3600 0.0000 C 0 0 0 0 0 0 -2.5200 -2.3300 0.0000 C 0 0 0 0 0 0 -1.6900 -2.8200 0.0000 N 0 0 0 0 0 0 -0.8400 -2.3300 0.0000 C 0 0 0 0 0 0 -0.8400 -1.3600 0.0000 C 0 0 0 0 0 0 0.0100 -0.8800 0.0000 C 0 0 0 0 0 0 0.8400 -1.3600 0.0000 O 0 0 0 0 0 0 1.6800 -0.8800 0.0000 C 0 0 0 0 0 0 2.5300 -1.3600 0.0000 C 0 0 0 0 0 0 3.3700 -0.8800 0.0000 C 0 0 0 0 0 0 4.2000 -1.3600 0.0000 C 0 0 0 0 0 0 0.0100 0.1200 0.0000 O 0 0 0 0 0 0 0.0100 -2.8400 0.0000 C 0 0 0 0 0 0 -3.3600 -2.8200 0.0000 C 0 0 0 0 0 0 -4.2000 -2.3300 0.0000 C 0 0 0 0 0 0 -4.2000 -1.3600 0.0000 C 0 0 0 0 0 0 -3.3600 -0.8800 0.0000 C 0 0 0 0 0 0 -3.3600 0.1200 0.0000 O 0 0 0 0 0 0 -1.6900 0.9100 0.0000 C 0 0 0 0 0 0 -0.8400 1.3900 0.0000 C 0 0 0 0 0 0 -0.8400 2.3400 0.0000 C 0 0 0 0 0 0 -1.6900 2.8400 0.0000 C 0 0 0 0 0 0 -2.5200 2.3400 0.0000 C 0 0 0 0 0 0 -2.5200 1.3900 0.0000 C 0 0 0 0 0 0 0.0300 2.8100 0.0000 Cl 0 0 0 0 0 0 0.0100 0.9300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 20 1 0 2 3 2 0 2 18 1 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 2 0 5 14 1 0 6 7 1 0 7 8 1 0 7 13 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 20 21 1 0 20 25 2 0 21 22 2 0 21 27 1 0 22 23 1 0 22 26 1 0 23 24 2 0 24 25 1 0 M END > (7916) ST073203 > (7916) C21H23Cl2NO3 > (7916) 408.323974609375 > (7916) > (7916) 99 > (7916) D > (7916) 11 > (7916) MyriaScreenII > (7916) http://myriascreen.com/ > (7916) C=12C(C(=C(C)NC1CCCC2=O)C(OCCCC)=O)c1c(c(ccc1)Cl)Cl > (7916) butyl 4-(2,3-dichlorophenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-ca rboxylate > (7916) 4 > (7916) 3 > (7916) 6 > (7916) -5.60908079147339 > (7916) 6.3017635345459 > (7916) 3 > (7916) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -0.8000 -0.7600 0.0000 C 0 0 0 0 0 0 -1.6400 -1.2400 0.0000 C 0 0 0 0 0 0 -1.6400 -2.2100 0.0000 C 0 0 0 0 0 0 -0.8000 -2.7000 0.0000 N 0 0 0 0 0 0 0.0400 -2.2100 0.0000 C 0 0 0 0 0 0 0.0400 -1.2400 0.0000 C 0 0 0 0 0 0 0.9000 -0.7600 0.0000 C 0 0 0 0 0 0 1.7200 -1.2400 0.0000 O 0 0 0 0 0 0 2.5700 -0.7600 0.0000 C 0 0 0 0 0 0 3.4100 -1.2400 0.0000 C 0 0 0 0 0 0 4.2600 -0.7600 0.0000 C 0 0 0 0 0 0 0.9000 0.2400 0.0000 O 0 0 0 0 0 0 0.9000 -2.7200 0.0000 C 0 0 0 0 0 0 -2.4700 -2.7000 0.0000 C 0 0 0 0 0 0 -3.3100 -2.2100 0.0000 C 0 0 0 0 0 0 -3.3100 -1.2400 0.0000 C 0 0 0 0 0 0 -2.4700 -0.7600 0.0000 C 0 0 0 0 0 0 -2.4700 0.2400 0.0000 O 0 0 0 0 0 0 -3.9400 -2.9600 0.0000 C 0 0 0 0 0 0 -4.2600 -2.3900 0.0000 C 0 0 0 0 0 0 -0.8000 1.0300 0.0000 C 0 0 0 0 0 0 -1.6500 1.5100 0.0000 C 0 0 0 0 0 0 -1.6500 2.4600 0.0000 C 0 0 0 0 0 0 -0.8000 2.9600 0.0000 C 0 0 0 0 0 0 0.0300 2.4600 0.0000 C 0 0 0 0 0 0 0.0300 1.5100 0.0000 C 0 0 0 0 0 0 -2.5100 2.9300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 1 0 2 3 2 0 2 17 1 0 3 4 1 0 3 14 1 0 4 5 1 0 5 6 2 0 5 13 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 1 0 9 10 1 0 10 11 2 0 14 15 1 0 15 16 1 0 15 19 1 0 15 20 1 0 16 17 1 0 17 18 2 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 23 27 1 0 24 25 2 0 25 26 1 0 M END > (7917) ST073205 > (7917) C22H24ClNO3 > (7917) 385.890197753906 > (7917) > (7917) 99 > (7917) E > (7917) 11 > (7917) MyriaScreenII > (7917) http://myriascreen.com/ > (7917) C=12C(C(=C(C)NC1CC(C)(C)CC2=O)C(OCC=C)=O)c1cc(ccc1)Cl > (7917) prop-2-enyl 4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquino line-3-carboxylate > (7917) 4 > (7917) 3 > (7917) 5 > (7917) -5.53011894226074 > (7917) 6.06024551391602 > (7917) 3 > (7917) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.7400 -0.4300 0.0000 C 0 0 0 0 0 0 0.2400 -0.4300 0.0000 C 0 0 0 0 0 0 0.7500 -1.3000 0.0000 N 0 0 0 0 0 0 1.7400 -1.3000 0.0000 C 0 0 0 0 0 0 2.2400 -0.4300 0.0000 C 0 0 0 0 0 0 3.2400 -0.4300 0.0000 C 0 0 0 0 0 0 3.7400 0.4300 0.0000 C 0 0 0 0 0 0 3.2400 1.3000 0.0000 N 0 0 0 0 0 0 2.2400 1.3000 0.0000 C 0 0 0 0 0 0 1.7400 0.4300 0.0000 C 0 0 0 0 0 0 0.7500 0.4300 0.0000 O 0 0 0 0 0 0 -1.2500 0.4300 0.0000 C 0 0 0 0 0 0 -2.2500 0.4300 0.0000 C 0 0 0 0 0 0 -2.7400 -0.4300 0.0000 C 0 0 0 0 0 0 -2.2500 -1.3000 0.0000 C 0 0 0 0 0 0 -1.2500 -1.3000 0.0000 C 0 0 0 0 0 0 -3.7400 -0.4300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 16 1 0 2 3 1 0 2 11 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (7918) ST073207 > (7918) C13H11ClN2O > (7918) 246.695922851563 > (7918) > (7918) 99 > (7918) F > (7918) 11 > (7918) MyriaScreenII > (7918) http://myriascreen.com/ > (7918) c1(C(NCc2ccncc2)=O)ccc(Cl)cc1 > (7918) (4-chlorophenyl)-N-(4-pyridylmethyl)carboxamide > (7918) 3 > (7918) 4 > (7918) 1 > (7918) -3.64653491973877 > (7918) 2.05252575874329 > (7918) 1 > (7918) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.1100 -0.8800 0.0000 C 0 0 0 0 0 0 -2.9500 -1.3600 0.0000 C 0 0 0 0 0 0 -2.9500 -2.3300 0.0000 C 0 0 0 0 0 0 -2.1100 -2.8200 0.0000 N 0 0 0 0 0 0 -1.2600 -2.3300 0.0000 C 0 0 0 0 0 0 -1.2600 -1.3600 0.0000 C 0 0 0 0 0 0 -0.4100 -0.8800 0.0000 C 0 0 0 0 0 0 0.4100 -1.3600 0.0000 O 0 0 0 0 0 0 1.2600 -0.8800 0.0000 C 0 0 0 0 0 0 2.1000 -1.3600 0.0000 C 0 0 0 0 0 0 2.9500 -0.8800 0.0000 C 0 0 0 0 0 0 3.7800 -1.3600 0.0000 C 0 0 0 0 0 0 4.6200 -0.8800 0.0000 C 0 0 0 0 0 0 -0.4100 0.1200 0.0000 O 0 0 0 0 0 0 -0.4100 -2.8400 0.0000 C 0 0 0 0 0 0 -3.7800 -2.8200 0.0000 C 0 0 0 0 0 0 -4.6200 -2.3300 0.0000 C 0 0 0 0 0 0 -4.6200 -1.3600 0.0000 C 0 0 0 0 0 0 -3.7800 -0.8800 0.0000 C 0 0 0 0 0 0 -3.7800 0.1200 0.0000 O 0 0 0 0 0 0 -2.1100 0.9100 0.0000 C 0 0 0 0 0 0 -1.2600 1.3900 0.0000 C 0 0 0 0 0 0 -1.2600 2.3400 0.0000 C 0 0 0 0 0 0 -2.1100 2.8400 0.0000 C 0 0 0 0 0 0 -2.9500 2.3400 0.0000 C 0 0 0 0 0 0 -2.9500 1.3900 0.0000 C 0 0 0 0 0 0 -0.4000 2.8100 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 1 0 2 3 2 0 2 19 1 0 3 4 1 0 3 16 1 0 4 5 1 0 5 6 2 0 5 15 1 0 6 7 1 0 7 8 1 0 7 14 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 23 27 1 0 24 25 2 0 25 26 1 0 M END > (7919) ST073208 > (7919) C22H26BrNO3 > (7919) 432.357391357422 > (7919) > (7919) 99 > (7919) G > (7919) 11 > (7919) MyriaScreenII > (7919) http://myriascreen.com/ > (7919) C=12C(C(=C(C)NC1CCCC2=O)C(OCCCCC)=O)c1cc(ccc1)Br > (7919) pentyl 4-(3-bromophenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carbox ylate > (7919) 4 > (7919) 3 > (7919) 7 > (7919) -5.67238283157349 > (7919) 6.40358877182007 > (7919) 3 > (7919) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -1.7200 -0.8300 0.0000 C 0 0 0 0 0 0 -2.5500 -1.3100 0.0000 C 0 0 0 0 0 0 -2.5500 -2.2700 0.0000 C 0 0 0 0 0 0 -1.7200 -2.7700 0.0000 N 0 0 0 0 0 0 -0.8700 -2.2700 0.0000 C 0 0 0 0 0 0 -0.8700 -1.3100 0.0000 C 0 0 0 0 0 0 -0.0200 -0.8300 0.0000 C 0 0 0 0 0 0 0.8000 -1.3100 0.0000 O 0 0 0 0 0 0 1.6400 -0.8300 0.0000 C 0 0 0 0 0 0 2.4900 -1.3500 0.0000 C 0 0 0 0 0 0 2.4700 -2.3500 0.0000 C 0 0 0 0 0 0 3.3100 -2.8700 0.0000 C 0 0 0 0 0 0 4.1900 -2.3900 0.0000 C 0 0 0 0 0 0 4.2200 -1.3900 0.0000 C 0 0 0 0 0 0 3.3700 -0.8700 0.0000 C 0 0 0 0 0 0 -0.0200 0.1600 0.0000 O 0 0 0 0 0 0 -0.0200 -2.7800 0.0000 C 0 0 0 0 0 0 -3.3800 -2.7700 0.0000 C 0 0 0 0 0 0 -4.2200 -2.2700 0.0000 C 0 0 0 0 0 0 -4.2200 -1.3100 0.0000 C 0 0 0 0 0 0 -3.3800 -0.8300 0.0000 C 0 0 0 0 0 0 -3.3800 0.1600 0.0000 O 0 0 0 0 0 0 -1.7200 0.9500 0.0000 C 0 0 0 0 0 0 -0.8700 1.4300 0.0000 C 0 0 0 0 0 0 -0.8700 2.3800 0.0000 C 0 0 0 0 0 0 -1.7200 2.8700 0.0000 C 0 0 0 0 0 0 -2.5500 2.3800 0.0000 C 0 0 0 0 0 0 -2.5500 1.4300 0.0000 C 0 0 0 0 0 0 -0.0100 2.8500 0.0000 Cl 0 0 0 0 0 0 -0.0200 0.9700 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 2 0 2 21 1 0 3 4 1 0 3 18 1 0 4 5 1 0 5 6 2 0 5 17 1 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 23 24 1 0 23 28 2 0 24 25 2 0 24 30 1 0 25 26 1 0 25 29 1 0 26 27 2 0 27 28 1 0 M END > (7920) ST073209 > (7920) C24H21Cl2NO3 > (7920) 442.341094970703 > (7920) > (7920) 99 > (7920) H > (7920) 11 > (7920) MyriaScreenII > (7920) http://myriascreen.com/ > (7920) C=12C(C(=C(C)NC1CCCC2=O)C(OCc1ccccc1)=O)c1c(c(ccc1)Cl)Cl > (7920) phenylmethyl 4-(2,3-dichlorophenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoli ne-3-carboxylate > (7920) 4 > (7920) 3 > (7920) 4 > (7920) -5.93475818634033 > (7920) 6.79586935043335 > (7920) 3 > (7920) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 0.0000 0.2500 0.0000 S 0 0 0 0 0 0 0.0000 1.2500 0.0000 O 0 0 0 0 0 0 0.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 20 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (7921) R581097 > (7921) C16H14N2O2S > (7921) 298.365447998047 > (7921) > (7921) 100 > (7921) A > (7921) 2 > (7921) MyriaScreenII > (7921) http://myriascreen.com/ > (7921) c1c(nc(cc1)NS(=O)(=O)c1ccc2c(c1)cccc2)C > (7921) (6-methyl(2-pyridyl))(2-naphthylsulfonyl)amine > (7921) 4 > (7921) 4 > (7921) 1 > (7921) -4.59801912307739 > (7921) 4.09423494338989 > (7921) 2 > (7921) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 2.0000 0.0000 O 0 0 0 0 0 0 -2.1700 2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 S 0 0 0 0 0 0 -0.4300 0.5000 0.0000 O 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -2.0000 0.0000 C 0 0 0 0 0 0 3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 O 0 0 0 0 0 0 -3.9000 -2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 23 1 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 22 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 1 0 M END > (7922) R581216 > (7922) C18H17NO4S > (7922) 343.4033203125 > (7922) > (7922) 100 > (7922) B > (7922) 2 > (7922) MyriaScreenII > (7922) http://myriascreen.com/ > (7922) c1cc(c(cc1OC)NS(=O)(=O)c1ccc2c(c1)cccc2)OC > (7922) (2,5-dimethoxyphenyl)(2-naphthylsulfonyl)amine > (7922) 5 > (7922) 4 > (7922) 3 > (7922) -4.74614715576172 > (7922) 4.0609188079834 > (7922) 4 > (7922) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 28 0 0 0 0 0 0 0 0999 V2000 -1.0600 -0.2500 0.0000 N 0 0 0 0 0 0 -0.1800 0.2500 0.0000 S 0 0 0 0 0 0 0.6900 -0.2500 0.0000 O 0 0 0 0 0 0 -1.0600 0.7600 0.0000 O 0 0 0 0 0 0 -0.1800 1.2600 0.0000 C 0 0 0 0 0 0 0.6900 1.7600 0.0000 C 0 0 0 0 0 0 0.6900 2.7700 0.0000 C 0 0 0 0 0 0 -0.1800 3.2700 0.0000 C 0 0 0 0 0 0 -1.0600 2.7700 0.0000 C 0 0 0 0 0 0 -1.0600 1.7600 0.0000 C 0 0 0 0 0 0 -1.9300 3.2700 0.0000 C 0 0 0 0 0 0 -1.9300 4.2800 0.0000 C 0 0 0 0 0 0 -1.0500 4.7900 0.0000 C 0 0 0 0 0 0 -0.1800 4.2800 0.0000 C 0 0 0 0 0 0 -1.9300 0.2500 0.0000 C 0 0 0 0 0 0 -1.9300 1.2600 0.0000 C 0 0 0 0 0 0 -2.8000 1.7600 0.0000 C 0 0 0 0 0 0 -3.6700 1.2600 0.0000 C 0 0 0 0 0 0 -3.6700 0.2500 0.0000 C 0 0 0 0 0 0 -4.1800 -0.6200 0.0000 C 0 0 0 0 0 0 -3.2000 -0.3600 0.0000 C 0 0 0 0 0 0 -2.4300 -0.6200 0.0000 C 0 0 0 0 0 0 -3.2000 0.6500 0.0000 C 0 0 0 0 0 0 -2.7000 -0.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 15 22 1 0 15 24 1 0 16 17 1 0 17 18 1 0 17 23 1 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 21 23 1 0 M END > (7923) R581267 > (7923) C20H23NO2S > (7923) 341.474151611328 > (7923) > (7923) 100 > (7923) C > (7923) 2 > (7923) MyriaScreenII > (7923) http://myriascreen.com/ > (7923) N(C12CC3CC(CC(C1)C3)C2)S(=O)(=O)c1ccc2c(c1)cccc2 > (7923) adamantanyl(2-naphthylsulfonyl)amine > (7923) 3 > (7923) 3 > (7923) 1 > (7923) -5.55910444259644 > (7923) 6.55135822296143 > (7923) 2 > (7923) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -3.9000 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 S 0 0 0 0 0 0 1.3000 0.2500 0.0000 N 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 N 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 O 0 0 0 0 0 0 0.4300 0.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 19 2 0 11 20 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (7924) R581747 > (7924) C15H12N2O2S > (7924) 284.338562011719 > (7924) > (7924) 100 > (7924) D > (7924) 2 > (7924) MyriaScreenII > (7924) http://myriascreen.com/ > (7924) c1ccc2c(c1)ccc(c2)S(Nc1ccncc1)(=O)=O > (7924) (2-naphthylsulfonyl)-4-pyridylamine > (7924) 4 > (7924) 4 > (7924) 1 > (7924) -4.09300756454468 > (7924) 2.66143107414246 > (7924) 2 > (7924) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 2.5000 0.0000 C 0 0 0 0 0 0 -3.4600 2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 11 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (7925) R581755 > (7925) C17H14N2O > (7925) 262.31103515625 > (7925) > (7925) 100 > (7925) E > (7925) 2 > (7925) MyriaScreenII > (7925) http://myriascreen.com/ > (7925) c12cccc(c1cccc2)C(NCc1ccccn1)=O > (7925) naphthyl-N-(2-pyridylmethyl)carboxamide > (7925) 3 > (7925) 4 > (7925) 3 > (7925) -4.20206260681152 > (7925) 3.11404204368591 > (7925) 1 > (7925) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -4.6600 -0.4900 0.0000 C 0 0 0 0 0 0 -4.6600 -1.4700 0.0000 C 0 0 0 0 0 0 -3.8100 -1.9600 0.0000 C 0 0 0 0 0 0 -2.9600 -1.4700 0.0000 C 0 0 0 0 0 0 -2.9600 -0.4900 0.0000 C 0 0 0 0 0 0 -3.8100 0.0000 0.0000 C 0 0 0 0 0 0 -2.1200 0.0000 0.0000 C 0 0 0 0 0 0 -1.2700 -0.4900 0.0000 N 0 0 0 0 0 0 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 1.2700 0.0000 0.0000 C 0 0 0 0 0 0 1.2700 0.9800 0.0000 C 0 0 0 0 0 0 0.4200 1.4700 0.0000 C 0 0 0 0 0 0 -0.4200 0.9800 0.0000 C 0 0 0 0 0 0 2.1200 1.4700 0.0000 S 0 0 0 0 0 0 2.9600 0.9800 0.0000 N 0 0 0 0 0 0 3.8100 1.4700 0.0000 C 0 0 0 0 0 0 4.6600 0.9800 0.0000 O 0 0 0 0 0 0 5.5000 1.4700 0.0000 N 0 0 0 0 0 0 5.5000 2.4400 0.0000 C 0 0 0 0 0 0 3.8100 2.4400 0.0000 C 0 0 0 0 0 0 2.9600 2.9300 0.0000 C 0 0 0 0 0 0 6.3500 2.9300 0.0000 C 0 0 0 0 0 0 2.1200 0.4900 0.0000 O 0 0 0 0 0 0 2.1200 2.4400 0.0000 O 0 0 0 0 0 0 -2.1200 0.9800 0.0000 O 0 0 0 0 0 0 -5.5000 -1.9600 0.0000 C 0 0 0 0 0 0 -5.5000 -2.9300 0.0000 C 0 0 0 0 0 0 -6.3500 -1.4700 0.0000 C 0 0 0 0 0 0 -4.6600 -2.4400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 27 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 26 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 15 24 2 0 15 25 2 0 16 17 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 1 0 27 28 1 0 27 29 1 0 27 30 1 0 M END > (7926) R582395 > (7926) C22H25N3O4S > (7926) 427.524322509766 > (7926) > (7926) 100 > (7926) F > (7926) 2 > (7926) MyriaScreenII > (7926) http://myriascreen.com/ > (7926) c1c(ccc(c1)C(Nc1ccc(cc1)S(Nc1onc(c1C)C)(=O)=O)=O)C(C)(C)C > (7926) [4-(tert-butyl)phenyl]-N-(4-{[(3,4-dimethylisoxazol-5-yl)amino]sulfonyl}phenyl )carboxamide > (7926) 7 > (7926) 4 > (7926) 0 > (7926) -5.27312421798706 > (7926) 4.87685441970825 > (7926) 4 > (7926) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 Cl 0 0 0 0 0 0 4.3300 -2.2500 0.0000 Cl 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 N 0 0 0 0 0 0 -4.3300 0.7500 0.0000 O 0 0 0 0 0 0 -3.4600 2.2500 0.0000 O 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.2500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 11 1 0 1 20 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 2 0 8 9 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 2 0 17 19 1 0 20 21 3 0 M CHG 2 17 1 19 -1 M END > (7927) R582646 > (7927) C15H8Cl2N2O2 > (7927) 319.146209716797 > (7927) > (7927) 100 > (7927) G > (7927) 2 > (7927) MyriaScreenII > (7927) http://myriascreen.com/ > (7927) C(=C\c1ccc(cc1Cl)Cl)(/c1ccc(cc1)[N+](=O)[O-])C#N > (7927) (2Z)-3-(2,4-dichlorophenyl)-2-(4-nitrophenyl)prop-2-enenitrile > (7927) 4 > (7927) 4 > (7927) 1 > (7927) -4.82160663604736 > (7927) 5.15032958984375 > (7927) 2 > (7927) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.2200 0.4700 0.0000 C 0 0 0 0 0 0 -1.2200 -0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 -0.9400 0.0000 S 0 0 0 0 0 0 0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 0.4100 0.4700 0.0000 N 0 0 0 0 0 0 1.2200 -0.9400 0.0000 C 0 0 0 0 0 0 2.0400 -0.4700 0.0000 C 0 0 0 0 0 0 2.8500 -0.9400 0.0000 C 0 0 0 0 0 0 2.8500 -1.8800 0.0000 C 0 0 0 0 0 0 4.4800 -1.8800 0.0000 C 0 0 0 0 0 0 4.4800 -0.9400 0.0000 C 0 0 0 0 0 0 3.6600 -0.4700 0.0000 O 0 0 0 0 0 0 1.2200 -1.8800 0.0000 C 0 0 0 0 0 0 0.4100 -2.3500 0.0000 N 0 0 0 0 0 0 -2.0400 0.9400 0.0000 C 0 0 0 0 0 0 -2.8500 0.4700 0.0000 C 0 0 0 0 0 0 -3.6600 0.9400 0.0000 C 0 0 0 0 0 0 -3.6600 1.8800 0.0000 C 0 0 0 0 0 0 -2.8500 2.3500 0.0000 C 0 0 0 0 0 0 -2.0400 1.8800 0.0000 C 0 0 0 0 0 0 -4.4800 2.3500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 13 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 3 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (7928) R582654 > (7928) C16H9ClN2OS > (7928) 312.779052734375 > (7928) > (7928) 100 > (7928) H > (7928) 2 > (7928) MyriaScreenII > (7928) http://myriascreen.com/ > (7928) c1(csc(n1)/C(=C\c1ccco1)C#N)c1ccc(cc1)Cl > (7928) (2E)-2-[4-(4-chlorophenyl)(1,3-thiazol-2-yl)]-3-(2-furyl)prop-2-enenitrile > (7928) 3 > (7928) 4 > (7928) 2 > (7928) -4.71226072311401 > (7928) 4.5088415145874 > (7928) 1 > (7928) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -1.1900 0.0000 C 0 0 0 0 0 0 0.4100 -1.6700 0.0000 S 0 0 0 0 0 0 1.2400 -1.1900 0.0000 C 0 0 0 0 0 0 1.2400 -0.2400 0.0000 N 0 0 0 0 0 0 2.0600 -1.6700 0.0000 C 0 0 0 0 0 0 2.8900 -1.1900 0.0000 C 0 0 0 0 0 0 3.7100 -1.6700 0.0000 C 0 0 0 0 0 0 3.7100 -2.6200 0.0000 C 0 0 0 0 0 0 5.3600 -2.6200 0.0000 C 0 0 0 0 0 0 5.3600 -1.6700 0.0000 C 0 0 0 0 0 0 4.5300 -1.1900 0.0000 O 0 0 0 0 0 0 2.0600 -2.6200 0.0000 C 0 0 0 0 0 0 1.2400 -3.0900 0.0000 N 0 0 0 0 0 0 -1.2400 0.2400 0.0000 C 0 0 0 0 0 0 -2.0600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.8900 0.2400 0.0000 C 0 0 0 0 0 0 -2.8900 1.1900 0.0000 C 0 0 0 0 0 0 -2.0600 1.6700 0.0000 C 0 0 0 0 0 0 -1.2400 1.1900 0.0000 C 0 0 0 0 0 0 -3.7100 1.6700 0.0000 C 0 0 0 0 0 0 -3.7100 2.6200 0.0000 C 0 0 0 0 0 0 -4.5300 3.0900 0.0000 C 0 0 0 0 0 0 -5.3600 2.6200 0.0000 C 0 0 0 0 0 0 -5.3600 1.6700 0.0000 C 0 0 0 0 0 0 -4.5300 1.1900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 13 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 3 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (7929) R582727 > (7929) C22H14N2OS > (7929) 354.432037353516 > (7929) > (7929) 100 > (7929) A > (7929) 3 > (7929) MyriaScreenII > (7929) http://myriascreen.com/ > (7929) c1(csc(n1)/C(=C\c1ccco1)C#N)c1ccc(cc1)c1ccccc1 > (7929) (2E)-3-(2-furyl)-2-[4-(4-phenylphenyl)(1,3-thiazol-2-yl)]prop-2-enenitrile > (7929) 3 > (7929) 4 > (7929) 2 > (7929) -5.49975347518921 > (7929) 5.9965877532959 > (7929) 1 > (7929) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 O 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 O 0 0 0 0 0 0 2.1700 -2.5000 0.0000 N 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 N 0 0 0 0 0 0 0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 21 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 8 15 1 0 9 10 2 0 9 13 1 0 10 11 1 0 10 12 1 0 13 14 3 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (7930) R582808 > (7930) C15H11N3O3 > (7930) 281.270751953125 > (7930) > (7930) 100 > (7930) B > (7930) 3 > (7930) MyriaScreenII > (7930) http://myriascreen.com/ > (7930) c1c(cc2c(c1O)C(C(=C(O2)N)C#N)c1cnccc1)O > (7930) 2-amino-5,7-dihydroxy-4-(3-pyridyl)-4H-chromene-3-carbonitrile > (7930) 6 > (7930) 4 > (7930) 3 > (7930) -3.05205416679382 > (7930) 0.418419271707535 > (7930) 3 > (7930) 4 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.2200 0.4700 0.0000 C 0 0 0 0 0 0 -1.2200 -0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 -0.9400 0.0000 S 0 0 0 0 0 0 0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 0.4100 0.4700 0.0000 N 0 0 0 0 0 0 1.2200 -0.9400 0.0000 C 0 0 0 0 0 0 2.0400 -0.4700 0.0000 C 0 0 0 0 0 0 2.8500 -0.9400 0.0000 C 0 0 0 0 0 0 2.8500 -1.8800 0.0000 C 0 0 0 0 0 0 4.4800 -1.8800 0.0000 C 0 0 0 0 0 0 4.4800 -0.9400 0.0000 C 0 0 0 0 0 0 3.6600 -0.4700 0.0000 S 0 0 0 0 0 0 1.2200 -1.8800 0.0000 C 0 0 0 0 0 0 0.4100 -2.3500 0.0000 N 0 0 0 0 0 0 -2.0400 0.9400 0.0000 C 0 0 0 0 0 0 -2.8500 0.4700 0.0000 C 0 0 0 0 0 0 -3.6600 0.9400 0.0000 C 0 0 0 0 0 0 -3.6600 1.8800 0.0000 C 0 0 0 0 0 0 -2.8500 2.3500 0.0000 C 0 0 0 0 0 0 -2.0400 1.8800 0.0000 C 0 0 0 0 0 0 -4.4800 2.3500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 13 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 3 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (7931) R582859 > (7931) C17H12N2S2 > (7931) 308.427764892578 > (7931) > (7931) 100 > (7931) C > (7931) 3 > (7931) MyriaScreenII > (7931) http://myriascreen.com/ > (7931) c1(csc(n1)/C(=C\c1cccs1)C#N)c1ccc(cc1)C > (7931) (2E)-2-[4-(4-methylphenyl)(1,3-thiazol-2-yl)]-3-(2-thienyl)prop-2-enenitrile > (7931) 2 > (7931) 4 > (7931) 2 > (7931) -4.9309253692627 > (7931) 4.96572256088257 > (7931) 0 > (7931) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 O 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 O 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 2.1700 -2.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 O 0 0 0 0 0 0 -3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 13 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 15 16 3 0 18 19 1 0 19 20 1 0 19 23 1 0 19 24 1 0 20 21 1 0 21 22 2 0 M END > (7932) R582867 > (7932) C19H20N2O3 > (7932) 324.379486083984 > (7932) > (7932) 100 > (7932) D > (7932) 3 > (7932) MyriaScreenII > (7932) http://myriascreen.com/ > (7932) C12=C(OC(=C(C1c1c(cccc1)OC)C#N)N)CC(CC2=O)(C)C > (7932) 2-amino-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-4H-6,7,8-trihydrochromene-3-car bonitrile > (7932) 5 > (7932) 4 > (7932) 2 > (7932) -4.35726642608643 > (7932) 3.20217180252075 > (7932) 3 > (7932) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 O 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.5000 0.0000 O 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 O 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 2.1700 -2.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 O 0 0 0 0 0 0 -3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 15 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 13 14 1 0 15 16 1 0 17 18 3 0 20 21 1 0 21 22 1 0 21 25 1 0 21 26 1 0 22 23 1 0 23 24 2 0 M END > (7933) R582999 > (7933) C20H22N2O4 > (7933) 354.40576171875 > (7933) > (7933) 100 > (7933) E > (7933) 3 > (7933) MyriaScreenII > (7933) http://myriascreen.com/ > (7933) C12=C(OC(=C(C1c1c(c(ccc1)OC)OC)C#N)N)CC(CC2=O)(C)C > (7933) 2-amino-4-(2,3-dimethoxyphenyl)-7,7-dimethyl-5-oxo-4H-6,7,8-trihydrochromene-3 -carbonitrile > (7933) 6 > (7933) 4 > (7933) 3 > (7933) -4.38493299484253 > (7933) 2.95141744613647 > (7933) 4 > (7933) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 -1.7000 0.0000 O 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -0.2400 0.0000 N 0 0 0 0 0 0 2.5200 0.2400 0.0000 C 0 0 0 0 0 0 2.5200 1.2100 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 N 0 0 0 0 0 0 3.3600 1.7000 0.0000 C 0 0 0 0 0 0 4.2000 1.2100 0.0000 C 0 0 0 0 0 0 4.2000 0.2400 0.0000 C 0 0 0 0 0 0 3.3600 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 N 0 0 0 0 0 0 -2.5200 -1.7000 0.0000 C 0 0 0 0 0 0 -3.3600 -1.2100 0.0000 C 0 0 0 0 0 0 -3.3600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 0.2400 0.0000 C 0 0 0 0 0 0 -4.2000 0.2400 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 2 0 5 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 M END > (7934) R583189 > (7934) C16H10BrN3O > (7934) 340.179016113281 > (7934) > (7934) 100 > (7934) F > (7934) 3 > (7934) MyriaScreenII > (7934) http://myriascreen.com/ > (7934) c12c(oc(c(c1)c1[nH]c3c(cccc3)n1)=N)ccc(c2)Br > (7934) 3-benzimidazol-2-yl-6-bromochromen-2-imine > (7934) 4 > (7934) 4 > (7934) 0 > (7934) -4.29744291305542 > (7934) 3.65420079231262 > (7934) 1 > (7934) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 O 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.5000 0.0000 O 0 0 0 0 0 0 -2.1700 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 O 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 2.1600 -2.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 O 0 0 0 0 0 0 -3.0300 -2.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 15 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 16 1 0 17 18 3 0 20 21 2 0 21 22 1 0 21 25 1 0 22 23 2 0 23 24 1 0 M END > (7935) R583499 > (7935) C18H16N2O5 > (7935) 340.335510253906 > (7935) > (7935) 100 > (7935) G > (7935) 3 > (7935) MyriaScreenII > (7935) http://myriascreen.com/ > (7935) c12c(OC(=C(C1c1c(ccc(c1)OC)OC)C#N)N)cc(cc2O)O > (7935) 2-amino-4-(2,5-dimethoxyphenyl)-5,7-dihydroxy-4H-chromene-3-carbonitrile > (7935) 7 > (7935) 4 > (7935) 5 > (7935) -3.75086355209351 > (7935) 1.94942796230316 > (7935) 5 > (7935) 4 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -1.1900 0.0000 C 0 0 0 0 0 0 0.4100 -1.6700 0.0000 S 0 0 0 0 0 0 1.2400 -1.1900 0.0000 C 0 0 0 0 0 0 1.2400 -0.2400 0.0000 N 0 0 0 0 0 0 2.0600 -1.6700 0.0000 C 0 0 0 0 0 0 2.8900 -1.1900 0.0000 C 0 0 0 0 0 0 3.7100 -1.6700 0.0000 C 0 0 0 0 0 0 3.7100 -2.6200 0.0000 C 0 0 0 0 0 0 5.3600 -2.6200 0.0000 C 0 0 0 0 0 0 5.3600 -1.6700 0.0000 C 0 0 0 0 0 0 4.5300 -1.1900 0.0000 S 0 0 0 0 0 0 2.0600 -2.6200 0.0000 C 0 0 0 0 0 0 1.2400 -3.0900 0.0000 N 0 0 0 0 0 0 -1.2400 0.2400 0.0000 C 0 0 0 0 0 0 -2.0600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.8900 0.2400 0.0000 C 0 0 0 0 0 0 -2.8900 1.1900 0.0000 C 0 0 0 0 0 0 -2.0600 1.6700 0.0000 C 0 0 0 0 0 0 -1.2400 1.1900 0.0000 C 0 0 0 0 0 0 -3.7100 1.6700 0.0000 C 0 0 0 0 0 0 -3.7100 2.6200 0.0000 C 0 0 0 0 0 0 -4.5300 3.0900 0.0000 C 0 0 0 0 0 0 -5.3600 2.6200 0.0000 C 0 0 0 0 0 0 -5.3600 1.6700 0.0000 C 0 0 0 0 0 0 -4.5300 1.1900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 13 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 3 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (7936) R583502 > (7936) C22H14N2S2 > (7936) 370.498626708984 > (7936) > (7936) 100 > (7936) H > (7936) 3 > (7936) MyriaScreenII > (7936) http://myriascreen.com/ > (7936) c1(csc(n1)/C(=C\c1cccs1)C#N)c1ccc(cc1)c1ccccc1 > (7936) (2E)-2-[4-(4-phenylphenyl)(1,3-thiazol-2-yl)]-3-(2-thienyl)prop-2-enenitrile > (7936) 2 > (7936) 3 > (7936) 2 > (7936) -5.70190858840942 > (7936) 6.39794874191284 > (7936) 0 > (7936) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 N 0 0 0 0 0 0 2.1700 1.5000 0.0000 O 0 0 0 0 0 0 2.1700 -1.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 10 2 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > (7937) R583553 > (7937) C10H7BrN2O2 > (7937) 267.081848144531 > (7937) > (7937) 100 > (7937) A > (7937) 4 > (7937) MyriaScreenII > (7937) http://myriascreen.com/ > (7937) c12c(oc(c(c1)C(N)=O)=N)ccc(c2)Br > (7937) 6-bromo-2-iminochromene-3-carboxamide > (7937) 4 > (7937) 4 > (7937) 1 > (7937) -2.96920299530029 > (7937) 1.09733772277832 > (7937) 2 > (7937) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 0.0000 -3.1600 0.0000 O 0 0 0 0 0 0 0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 1.2200 0.0000 N 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 2.6700 0.0000 C 0 0 0 0 0 0 0.8400 3.1600 0.0000 C 0 0 0 0 0 0 1.6800 2.6700 0.0000 C 0 0 0 0 0 0 1.6800 1.7000 0.0000 C 0 0 0 0 0 0 1.6800 -1.2200 0.0000 C 0 0 0 0 0 0 2.5300 -1.7000 0.0000 N 0 0 0 0 0 0 1.6800 -3.1600 0.0000 N 0 0 0 0 0 0 -1.6800 -3.1600 0.0000 C 0 0 0 0 0 0 -2.5300 -2.6700 0.0000 C 0 0 0 0 0 0 -2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 -1.2200 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 2 0 8 15 1 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 3 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 M END > (7938) R583596 > (7938) C18H15N3O2 > (7938) 305.336120605469 > (7938) > (7938) 100 > (7938) B > (7938) 4 > (7938) MyriaScreenII > (7938) http://myriascreen.com/ > (7938) C12=C(OC(=C(C1c1c[nH]c3c1cccc3)C#N)N)CCCC2=O > (7938) 2-amino-4-indol-3-yl-5-oxo-4H-6,7,8-trihydrochromene-3-carbonitrile > (7938) 5 > (7938) 4 > (7938) 1 > (7938) -4.00937700271606 > (7938) 2.44563984870911 > (7938) 2 > (7938) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 S 0 0 0 0 0 0 0.4300 0.2500 0.0000 N 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 N 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 O 0 0 0 0 0 0 -0.4300 0.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 16 2 0 7 17 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 2 0 M END > (7939) R583715 > (7939) C12H12N2O2S > (7939) 248.305557250977 > (7939) > (7939) 100 > (7939) C > (7939) 4 > (7939) MyriaScreenII > (7939) http://myriascreen.com/ > (7939) c1ccc(cc1)S(Nc1c(cccc1)N)(=O)=O > (7939) (2-aminophenyl)(phenylsulfonyl)amine > (7939) 4 > (7939) 4 > (7939) 0 > (7939) -3.65579462051392 > (7939) 2.52945232391357 > (7939) 2 > (7939) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.9000 0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 S 0 0 0 0 0 0 -2.1700 0.7500 0.0000 N 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 N 0 0 0 0 0 0 2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.7500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 O 0 0 0 0 0 0 -3.0300 1.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 17 2 0 2 18 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (7940) R583782 > (7940) C13H14N2O2S > (7940) 262.332427978516 > (7940) > (7940) 100 > (7940) D > (7940) 4 > (7940) MyriaScreenII > (7940) http://myriascreen.com/ > (7940) CS(Nc1ccc(cc1)Nc1ccccc1)(=O)=O > (7940) (methylsulfonyl)[4-(phenylamino)phenyl]amine > (7940) 4 > (7940) 4 > (7940) 0 > (7940) -3.79966855049133 > (7940) 2.30739092826843 > (7940) 2 > (7940) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 18 0 0 0 0 0 0 0 0999 V2000 -0.6000 -1.5200 0.0000 C 0 0 0 0 0 0 -0.6000 -0.5500 0.0000 C 0 0 0 0 0 0 0.2400 -0.0600 0.0000 C 0 0 0 0 0 0 1.0800 -0.5500 0.0000 C 0 0 0 0 0 0 1.0800 -1.5200 0.0000 C 0 0 0 0 0 0 0.6000 -2.3600 0.0000 C 0 0 0 0 0 0 -0.1500 -2.1100 0.0000 C 0 0 0 0 0 0 -1.0800 -2.3600 0.0000 C 0 0 0 0 0 0 -0.1500 -1.1400 0.0000 C 0 0 0 0 0 0 0.3400 -1.7700 0.0000 C 0 0 0 0 0 0 0.2400 0.9100 0.0000 N 0 0 0 0 0 0 -0.6000 1.3900 0.0000 C 0 0 0 0 0 0 -0.6000 2.3600 0.0000 C 0 0 0 0 0 0 1.0800 2.3600 0.0000 N 0 0 0 0 0 0 1.0800 1.3900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 9 1 0 3 11 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 7 9 1 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (7941) R583847 > (7941) C13H18N2 > (7941) 202.299392700195 > (7941) > (7941) 100 > (7941) E > (7941) 4 > (7941) MyriaScreenII > (7941) http://myriascreen.com/ > (7941) C12CC3(CC(CC(C1)C3)C2)n1ccnc1 > (7941) adamantanylimidazole > (7941) 2 > (7941) 4 > (7941) 0 > (7941) -4.27209091186523 > (7941) 4.3033652305603 > (7941) 0 > (7941) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -2.5400 -0.9800 0.0000 N 0 0 0 0 0 0 -3.3800 -0.4900 0.0000 N 0 0 0 0 0 0 -3.3800 0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 0.4900 0.0000 C 0 0 0 0 0 0 -1.7000 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8500 -0.9800 0.0000 O 0 0 0 0 0 0 -0.8500 0.9800 0.0000 N 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 0.8500 0.9800 0.0000 C 0 0 0 0 0 0 1.6900 0.4900 0.0000 C 0 0 0 0 0 0 2.5400 0.9800 0.0000 C 0 0 0 0 0 0 2.5400 1.9500 0.0000 C 0 0 0 0 0 0 1.6900 2.4400 0.0000 C 0 0 0 0 0 0 0.8500 1.9500 0.0000 C 0 0 0 0 0 0 1.6900 3.4200 0.0000 O 0 0 0 0 0 0 0.8500 3.9000 0.0000 C 0 0 0 0 0 0 3.3800 2.4400 0.0000 O 0 0 0 0 0 0 4.2300 1.9500 0.0000 C 0 0 0 0 0 0 3.3800 0.4900 0.0000 O 0 0 0 0 0 0 4.2300 0.9800 0.0000 C 0 0 0 0 0 0 -4.2300 0.9800 0.0000 C 0 0 0 0 0 0 -4.2300 -0.9800 0.0000 C 0 0 0 0 0 0 -2.5300 -1.9500 0.0000 C 0 0 0 0 0 0 -3.3800 -2.4400 0.0000 C 0 0 0 0 0 0 -3.3700 -3.4200 0.0000 C 0 0 0 0 0 0 -2.5300 -3.9000 0.0000 C 0 0 0 0 0 0 -1.6800 -3.4100 0.0000 C 0 0 0 0 0 0 -1.6900 -2.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 23 1 0 2 3 1 0 2 22 1 0 3 4 2 0 3 21 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 19 1 0 12 13 1 0 12 17 1 0 13 14 2 0 13 15 1 0 15 16 1 0 17 18 1 0 19 20 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (7942) R583960 > (7942) C21H23N3O4 > (7942) 381.431427001953 > (7942) > (7942) 100 > (7942) F > (7942) 4 > (7942) MyriaScreenII > (7942) http://myriascreen.com/ > (7942) n1(n(c(c(c1=O)/N=C\c1cc(c(c(c1)OC)OC)OC)C)C)c1ccccc1 > (7942) 4-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]-2,3-dimethyl-1-phenyl-3-pyrazol in-5-one > (7942) 7 > (7942) 4 > (7942) 2 > (7942) -4.78870916366577 > (7942) 3.36842703819275 > (7942) 4 > (7942) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -2.0600 0.4700 0.0000 N 0 0 0 0 0 0 -2.8800 0.9500 0.0000 N 0 0 0 0 0 0 -2.8800 1.9000 0.0000 C 0 0 0 0 0 0 -1.2300 1.9000 0.0000 C 0 0 0 0 0 0 -1.2400 0.9500 0.0000 C 0 0 0 0 0 0 -0.7700 0.1300 0.0000 O 0 0 0 0 0 0 -0.4100 2.3800 0.0000 N 0 0 0 0 0 0 0.4100 1.9000 0.0000 C 0 0 0 0 0 0 0.4100 0.9500 0.0000 C 0 0 0 0 0 0 1.2300 0.4700 0.0000 N 0 0 0 0 0 0 2.0600 0.9500 0.0000 C 0 0 0 0 0 0 2.0600 1.9000 0.0000 C 0 0 0 0 0 0 2.8800 2.3800 0.0000 C 0 0 0 0 0 0 3.7000 1.9000 0.0000 C 0 0 0 0 0 0 3.7000 0.9500 0.0000 C 0 0 0 0 0 0 2.8800 0.4700 0.0000 C 0 0 0 0 0 0 -0.0600 0.1300 0.0000 O 0 0 0 0 0 0 -3.7000 2.3800 0.0000 C 0 0 0 0 0 0 -3.7000 0.4700 0.0000 C 0 0 0 0 0 0 -2.0600 -0.4700 0.0000 C 0 0 0 0 0 0 -1.2300 -0.9500 0.0000 C 0 0 0 0 0 0 -1.2300 -1.9000 0.0000 C 0 0 0 0 0 0 -2.0600 -2.3800 0.0000 C 0 0 0 0 0 0 -2.8800 -1.9000 0.0000 C 0 0 0 0 0 0 -2.8800 -0.9500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 1 0 2 3 1 0 2 19 1 0 3 4 2 0 3 18 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 8 12 1 0 9 10 1 0 9 17 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (7943) R583979 > (7943) C19H16N4O2 > (7943) 332.361785888672 > (7943) > (7943) 100 > (7943) G > (7943) 4 > (7943) MyriaScreenII > (7943) http://myriascreen.com/ > (7943) n1(n(c(c(c1=O)/N=C1/C(Nc2c1cccc2)=O)C)C)c1ccccc1 > (7943) 2,3-dimethyl-4-[(2-oxo(1H-benzo[d]azolin-3-ylidene))azamethyl]-1-phenyl-3-pyra zolin-5-one > (7943) 6 > (7943) 4 > (7943) 0 > (7943) -4.14799165725708 > (7943) 2.25930571556091 > (7943) 2 > (7943) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 N 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.9600 0.0000 C 0 0 0 0 0 0 1.6600 0.4800 0.0000 N 0 0 0 0 0 0 1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 2.5000 -0.9600 0.0000 C 0 0 0 0 0 0 3.3300 -0.4800 0.0000 C 0 0 0 0 0 0 3.3300 0.4800 0.0000 C 0 0 0 0 0 0 2.5000 0.9600 0.0000 C 0 0 0 0 0 0 -2.5000 -0.9600 0.0000 C 0 0 0 0 0 0 -3.3300 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3300 0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 0.9600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (7944) R586714 > (7944) C14H18N2 > (7944) 214.310394287109 > (7944) > (7944) 100 > (7944) H > (7944) 4 > (7944) MyriaScreenII > (7944) http://myriascreen.com/ > (7944) c12c([nH]cc2CN2CCCCC2)cccc1 > (7944) 3-(piperidylmethyl)indole > (7944) 2 > (7944) 4 > (7944) 1 > (7944) -4.17022514343262 > (7944) 3.7277364730835 > (7944) 0 > (7944) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.6700 1.1700 0.0000 C 0 0 0 0 0 0 -1.6700 0.2100 0.0000 C 0 0 0 0 0 0 -0.8300 -0.2700 0.0000 S 0 0 0 0 0 0 0.0000 0.2100 0.0000 C 0 0 0 0 0 0 0.0000 1.1700 0.0000 N 0 0 0 0 0 0 0.8300 1.6600 0.0000 C 0 0 0 0 0 0 1.6700 1.1700 0.0000 N 0 0 0 0 0 0 1.6700 0.2100 0.0000 C 0 0 0 0 0 0 2.5000 -0.2700 0.0000 C 0 0 0 0 0 0 3.3400 0.2100 0.0000 O 0 0 0 0 0 0 3.3400 1.1700 0.0000 C 0 0 0 0 0 0 2.5000 1.6600 0.0000 C 0 0 0 0 0 0 0.8300 -0.2700 0.0000 O 0 0 0 0 0 0 -2.5000 -0.2700 0.0000 C 0 0 0 0 0 0 -3.3400 0.2100 0.0000 C 0 0 0 0 0 0 -3.3400 1.1700 0.0000 C 0 0 0 0 0 0 -2.5000 1.6600 0.0000 C 0 0 0 0 0 0 -1.1900 -1.6600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (7945) R587451 > (7945) C12H16N2O3S > (7945) 268.336730957031 > (7945) > (7945) 100 > (7945) A > (7945) 5 > (7945) MyriaScreenII > (7945) http://myriascreen.com/ > (7945) c12c(sc(n2CN2CCOCC2)=O)cccc1.O > (7945) 3-(morpholin-4-ylmethyl)-3-hydrobenzothiazol-2-one, hydrate > (7945) 5 > (7945) 4 > (7945) 1 > (7945) -3.15024733543396 > (7945) 0.23215289413929 > (7945) 3 > (7945) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -0.4200 1.1100 0.0000 C 0 0 0 0 0 0 -0.4200 0.1500 0.0000 C 0 0 0 0 0 0 0.4200 -0.3300 0.0000 S 0 0 0 0 0 0 1.2500 0.1500 0.0000 C 0 0 0 0 0 0 1.2500 1.1100 0.0000 N 0 0 0 0 0 0 2.0800 1.5900 0.0000 C 0 0 0 0 0 0 2.9100 1.1100 0.0000 C 0 0 0 0 0 0 3.7400 1.5900 0.0000 C 0 0 0 0 0 0 2.0800 -0.3300 0.0000 O 0 0 0 0 0 0 -1.2500 -0.3300 0.0000 C 0 0 0 0 0 0 -2.0800 0.1500 0.0000 C 0 0 0 0 0 0 -2.0800 1.1100 0.0000 C 0 0 0 0 0 0 -1.2500 1.5900 0.0000 C 0 0 0 0 0 0 -2.9100 -0.3300 0.0000 N 0 0 0 0 0 0 -3.7400 0.1500 0.0000 O 0 0 0 0 0 0 -2.9100 -1.2800 0.0000 O 0 0 0 0 0 0 -1.2800 -1.5900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 1 0 6 7 1 0 7 8 2 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 2 0 14 16 1 0 M CHG 2 14 1 16 -1 M END > (7946) R587508 > (7946) C10H10N2O4S > (7946) 254.266479492188 > (7946) > (7946) 100 > (7946) B > (7946) 5 > (7946) MyriaScreenII > (7946) http://myriascreen.com/ > (7946) c12c(sc(n2CC=C)=O)cc(cc1)[N+](=O)[O-].O > (7946) 6-nitro-3-prop-2-enyl-3-hydrobenzothiazol-2-one, hydrate > (7946) 6 > (7946) 4 > (7946) 2 > (7946) -3.28029751777649 > (7946) 1.29011332988739 > (7946) 4 > (7946) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.9300 1.7400 0.0000 C 0 0 0 0 0 0 -2.7700 1.3000 0.0000 C 0 0 0 0 0 0 -3.1400 0.5100 0.0000 C 0 0 0 0 0 0 -2.2800 0.8400 0.0000 C 0 0 0 0 0 0 -1.5600 0.4400 0.0000 C 0 0 0 0 0 0 -1.1000 1.2600 0.0000 C 0 0 0 0 0 0 0.3200 0.4400 0.0000 C 0 0 0 0 0 0 -0.1500 -0.3800 0.0000 N 0 0 0 0 0 0 -1.1000 -0.3800 0.0000 C 0 0 0 0 0 0 -1.5700 -1.1900 0.0000 O 0 0 0 0 0 0 0.3200 -1.2000 0.0000 N 0 0 0 0 0 0 -0.1500 -2.0100 0.0000 C 0 0 0 0 0 0 0.3200 -2.8300 0.0000 C 0 0 0 0 0 0 -0.1500 -3.6400 0.0000 C 0 0 0 0 0 0 -1.0900 -3.6400 0.0000 C 0 0 0 0 0 0 -1.5600 -2.8300 0.0000 C 0 0 0 0 0 0 -1.0900 -2.0100 0.0000 C 0 0 0 0 0 0 1.2600 0.4400 0.0000 O 0 0 0 0 0 0 -2.2800 2.5800 0.0000 C 0 0 0 0 0 0 1.9600 -1.1200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 19 1 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 1 0 7 18 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (7947) R587710 > (7947) C15H16N2O3 > (7947) 272.3037109375 > (7947) > (7947) 100 > (7947) C > (7947) 5 > (7947) MyriaScreenII > (7947) http://myriascreen.com/ > (7947) C=1C2C3C(C(C1)C2)C(N(C3=O)Nc1ccccc1)=O.O > (7947) 4-(phenylamino)-4-azatricyclo[5.2.1.0<2,6>]dec-8-ene-3,5-dione, hydrate > (7947) 5 > (7947) 4 > (7947) 0 > (7947) -3.04484367370605 > (7947) 0.110798887908459 > (7947) 3 > (7947) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.3700 0.6400 0.0000 C 0 0 0 0 0 0 -2.3700 -0.3500 0.0000 C 0 0 0 0 0 0 -1.5100 -0.8400 0.0000 C 0 0 0 0 0 0 -0.6600 -0.3500 0.0000 C 0 0 0 0 0 0 -0.6600 0.6400 0.0000 C 0 0 0 0 0 0 -1.5100 1.1400 0.0000 C 0 0 0 0 0 0 -1.1700 0.1600 0.0000 O 0 0 0 0 0 0 0.2900 0.9500 0.0000 C 0 0 0 0 0 0 0.8800 0.1500 0.0000 N 0 0 0 0 0 0 0.2900 -0.6600 0.0000 C 0 0 0 0 0 0 0.2900 -1.6500 0.0000 O 0 0 0 0 0 0 1.8700 0.1500 0.0000 O 0 0 0 0 0 0 2.3700 1.0100 0.0000 C 0 0 0 0 0 0 0.2900 1.9500 0.0000 O 0 0 0 0 0 0 -1.5200 -1.9500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 8 14 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 M END > (7948) R587737 > (7948) C9H11NO5 > (7948) 213.190078735352 > (7948) > (7948) 100 > (7948) D > (7948) 5 > (7948) MyriaScreenII > (7948) http://myriascreen.com/ > (7948) C1=CC2C3C(C1O2)C(N(C3=O)OC)=O.O > (7948) 4-methoxy-10-oxa-4-azatricyclo[5.2.1.0<2,6>]dec-8-ene-3,5-dione, hydrate > (7948) 6 > (7948) 4 > (7948) 0 > (7948) -1.75022804737091 > (7948) -3.26049971580505 > (7948) 5 > (7948) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -1.6900 0.0000 S 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 2.0900 0.2400 0.0000 N 0 0 0 0 0 0 2.9300 -0.2400 0.0000 C 0 0 0 0 0 0 3.7700 0.2400 0.0000 C 0 0 0 0 0 0 3.7700 1.2100 0.0000 O 0 0 0 0 0 0 2.9300 1.6900 0.0000 C 0 0 0 0 0 0 2.0900 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 -1.2100 0.0000 O 0 0 0 0 0 0 0.4200 -1.6900 0.0000 O 0 0 0 0 0 0 -2.9300 -1.6900 0.0000 C 0 0 0 0 0 0 -3.7700 -1.2100 0.0000 C 0 0 0 0 0 0 -3.7700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9300 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 14 2 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (7949) R587982 > (7949) C13H14N2O3S > (7949) 278.331848144531 > (7949) > (7949) 100 > (7949) E > (7949) 5 > (7949) MyriaScreenII > (7949) http://myriascreen.com/ > (7949) c12c(sc(n2CC(N2CCOCC2)=O)=O)cccc1 > (7949) 3-(2-morpholin-4-yl-2-oxoethyl)-3-hydrobenzothiazol-2-one > (7949) 5 > (7949) 4 > (7949) 2 > (7949) -3.59716391563416 > (7949) 1.16303205490112 > (7949) 3 > (7949) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 -1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 -1.6900 0.0000 S 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 O 0 0 0 0 0 0 1.6700 0.2400 0.0000 C 0 0 0 0 0 0 2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 3.3500 0.2400 0.0000 C 0 0 0 0 0 0 3.3500 1.2100 0.0000 C 0 0 0 0 0 0 2.5100 1.6900 0.0000 C 0 0 0 0 0 0 1.6700 1.2100 0.0000 C 0 0 0 0 0 0 4.1800 1.6900 0.0000 Br 0 0 0 0 0 0 0.0000 -1.6900 0.0000 O 0 0 0 0 0 0 -3.3500 -1.6900 0.0000 C 0 0 0 0 0 0 -4.1800 -1.2100 0.0000 C 0 0 0 0 0 0 -4.1800 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3500 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (7950) R588016 > (7950) C14H10BrNO2S > (7950) 336.208953857422 > (7950) > (7950) 100 > (7950) F > (7950) 5 > (7950) MyriaScreenII > (7950) http://myriascreen.com/ > (7950) c12c(sc(n2COc2ccc(cc2)Br)=O)cccc1 > (7950) 3-[(4-bromophenoxy)methyl]-3-hydrobenzothiazol-2-one > (7950) 3 > (7950) 4 > (7950) 2 > (7950) -4.52315044403076 > (7950) 4.16124868392944 > (7950) 2 > (7950) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -4.3300 1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 O 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 O 0 0 0 0 0 0 -0.8700 1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 11 12 1 0 11 19 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 1 0 M END > (7951) R588482 > (7951) C15H15NO3 > (7951) 257.289031982422 > (7951) > (7951) 100 > (7951) G > (7951) 5 > (7951) MyriaScreenII > (7951) http://myriascreen.com/ > (7951) c1cc2c(cc1)c(ccc2)C(NCC(OCC)=O)=O > (7951) ethyl 2-(naphthylcarbonylamino)acetate > (7951) 4 > (7951) 4 > (7951) 5 > (7951) -4.01381397247314 > (7951) 2.85670852661133 > (7951) 3 > (7951) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8600 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8600 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8600 0.0100 0.0000 N 0 0 0 0 0 0 1.7300 0.5100 0.0000 C 0 0 0 0 0 0 2.6000 0.0100 0.0000 C 0 0 0 0 0 0 3.4600 0.5100 0.0000 O 0 0 0 0 0 0 4.3300 0.0100 0.0000 C 0 0 0 0 0 0 5.2000 0.5100 0.0000 C 0 0 0 0 0 0 2.6000 -0.9900 0.0000 O 0 0 0 0 0 0 0.0000 1.5000 0.0000 O 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 O 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -5.2000 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 15 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 1 0 16 17 1 0 17 18 1 0 M END > (7952) R591181 > (7952) C13H17NO4 > (7952) 251.282318115234 > (7952) > (7952) 100 > (7952) H > (7952) 5 > (7952) MyriaScreenII > (7952) http://myriascreen.com/ > (7952) c1c(ccc(c1)C(NCC(OCC)=O)=O)OCC > (7952) ethyl 2-[(4-ethoxyphenyl)carbonylamino]acetate > (7952) 5 > (7952) 4 > (7952) 5 > (7952) -3.56781435012817 > (7952) 1.76840841770172 > (7952) 4 > (7952) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 N 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 N 0 0 0 0 0 0 -3.9000 0.0000 0.0000 O 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 O 0 0 0 0 0 0 -3.0300 1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 13 2 0 8 9 1 0 9 10 1 0 9 12 1 0 10 11 1 0 14 15 1 0 14 16 2 0 M CHG 2 14 1 15 -1 M END > (7953) R591904 > (7953) C12H16N2O3 > (7953) 236.270721435547 > (7953) > (7953) 100 > (7953) A > (7953) 6 > (7953) MyriaScreenII > (7953) http://myriascreen.com/ > (7953) c1(c(cc(cc1)C(NC(CC)C)=O)[N+]([O-])=O)C > (7953) (4-methyl-3-nitrophenyl)-N-(methylpropyl)carboxamide > (7953) 5 > (7953) 4 > (7953) 3 > (7953) -3.9140887260437 > (7953) 3.25484824180603 > (7953) 3 > (7953) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -2.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 O 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 Cl 0 0 0 0 0 0 -3.0300 1.2500 0.0000 N 0 0 0 0 0 0 -3.9000 0.7500 0.0000 O 0 0 0 0 0 0 -3.0300 2.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 3 4 2 0 3 17 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 16 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 18 19 2 0 18 20 1 0 M CHG 2 18 1 20 -1 M END > (7954) R591920 > (7954) C14H11ClN2O3 > (7954) 290.705718994141 > (7954) > (7954) 100 > (7954) B > (7954) 6 > (7954) MyriaScreenII > (7954) http://myriascreen.com/ > (7954) c1(cc(c(cc1)C(N(c1ccccc1)C)=O)Cl)[N+](=O)[O-] > (7954) (2-chloro-4-nitrophenyl)-N-methyl-N-benzamide > (7954) 5 > (7954) 4 > (7954) 1 > (7954) -4.3082480430603 > (7954) 3.5868022441864 > (7954) 3 > (7954) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.4600 2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 N 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 19 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (7955) R592242 > (7955) C23H25N > (7955) 315.458251953125 > (7955) > (7955) 100 > (7955) C > (7955) 6 > (7955) MyriaScreenII > (7955) http://myriascreen.com/ > (7955) c1ccc(cc1)C(CCNC(C)c1ccccc1)c1ccccc1 > (7955) (3,3-diphenylpropyl)(phenylethyl)amine > (7955) 1 > (7955) 3 > (7955) 4 > (7955) -5.68252372741699 > (7955) 6.94576025009155 > (7955) 0 > (7955) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -5.6300 1.2500 0.0000 C 0 0 0 0 0 0 -5.6300 0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 1.2500 0.0000 C 0 0 0 0 0 0 -4.7600 1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 N 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 O 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 4.7600 0.2500 0.0000 C 0 0 0 0 0 0 5.6300 -0.2500 0.0000 N 0 0 0 0 0 0 4.7600 1.2500 0.0000 O 0 0 0 0 0 0 4.7600 -1.7500 0.0000 O 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 23 1 0 18 19 2 0 18 20 1 0 20 21 1 0 20 22 2 0 M END > (7956) R592560 > (7956) C19H24N2O3 > (7956) 328.411254882813 > (7956) > (7956) 100 > (7956) D > (7956) 6 > (7956) MyriaScreenII > (7956) http://myriascreen.com/ > (7956) c1ccc(cc1)CCC(NCC(O)c1ccc(c(c1)C(N)=O)O)C > (7956) 2-hydroxy-5-{1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl}benzamide > (7956) 5 > (7956) 4 > (7956) 9 > (7956) -3.95376014709473 > (7956) 2.67611813545227 > (7956) 3 > (7956) 5 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 F 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 O 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 4.3300 -1.2500 0.0000 O 0 0 0 0 0 0 -4.3300 1.7500 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (7957) R592943 > (7957) C14H12F2O2 > (7957) 250.244888305664 > (7957) > (7957) 100 > (7957) E > (7957) 6 > (7957) MyriaScreenII > (7957) http://myriascreen.com/ > (7957) c1(ccc(c(c1)F)c1ccc(cc1)OCCO)F > (7957) 2-[4-(2,4-difluorophenyl)phenoxy]ethan-1-ol > (7957) 2 > (7957) 4 > (7957) 3 > (7957) -3.9482753276825 > (7957) 3.24884271621704 > (7957) 2 > (7957) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.5000 0.0000 N 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 O 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 C 0 0 0 0 0 0 5.2000 1.0000 0.0000 C 0 0 0 0 0 0 5.2000 2.0000 0.0000 C 0 0 0 0 0 0 4.3300 2.5000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -2.5000 0.0000 C 0 0 0 0 0 0 -5.2000 -2.0000 0.0000 C 0 0 0 0 0 0 -5.2000 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (7958) R593168 > (7958) C22H16N2O2 > (7958) 340.381317138672 > (7958) > (7958) 100 > (7958) F > (7958) 6 > (7958) MyriaScreenII > (7958) http://myriascreen.com/ > (7958) c12c(ncn(c1=O)CC(=O)c1ccc(cc1)c1ccccc1)cccc2 > (7958) 3-[2-oxo-2-(4-phenylphenyl)ethyl]-3-hydroquinazolin-4-one > (7958) 4 > (7958) 4 > (7958) 2 > (7958) -4.80399560928345 > (7958) 3.69766449928284 > (7958) 2 > (7958) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 2.9700 2.2500 0.0000 N 0 0 0 0 0 0 2.0400 2.5000 0.0000 C 0 0 0 0 0 0 1.3500 1.8200 0.0000 N 0 0 0 0 0 0 1.6000 0.8800 0.0000 C 0 0 0 0 0 0 2.5300 0.6300 0.0000 C 0 0 0 0 0 0 3.2200 1.3200 0.0000 C 0 0 0 0 0 0 2.6200 0.2900 0.0000 Br 0 0 0 0 0 0 0.9200 0.2000 0.0000 C 0 0 0 0 0 0 0.4300 -0.6400 0.0000 C 0 0 0 0 0 0 0.9200 -1.4800 0.0000 C 0 0 0 0 0 0 0.4300 -2.3200 0.0000 C 0 0 0 0 0 0 -0.5300 -2.3200 0.0000 C 0 0 0 0 0 0 -1.0200 -1.4800 0.0000 C 0 0 0 0 0 0 -0.5400 -0.6400 0.0000 C 0 0 0 0 0 0 1.7700 -0.6600 0.0000 C 0 0 0 0 0 0 1.7700 -1.6300 0.0000 C 0 0 0 0 0 0 2.6100 -2.1100 0.0000 C 0 0 0 0 0 0 3.4500 -1.6300 0.0000 C 0 0 0 0 0 0 3.4500 -0.6600 0.0000 C 0 0 0 0 0 0 2.6100 -0.1700 0.0000 C 0 0 0 0 0 0 0.0800 0.6800 0.0000 N 0 0 0 0 0 0 -0.8600 0.4300 0.0000 C 0 0 0 0 0 0 -1.5400 1.1100 0.0000 N 0 0 0 0 0 0 -0.3600 2.3000 0.0000 C 0 0 0 0 0 0 0.3300 1.6200 0.0000 C 0 0 0 0 0 0 1.7900 3.4400 0.0000 S 0 0 0 0 0 0 0.8500 3.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 26 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 8 15 1 0 8 21 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 1 0 21 25 1 0 22 23 2 0 23 24 1 0 24 25 2 0 26 27 1 0 M END > (7959) R593893 > (7959) C21H17BrN4S > (7959) 437.362945556641 > (7959) > (7959) 100 > (7959) G > (7959) 6 > (7959) MyriaScreenII > (7959) http://myriascreen.com/ > (7959) n1c(nc(c(c1)Br)C(c1ccccc1)(c1ccccc1)n1cncc1)SC > (7959) 5-bromo-4-(imidazolyldiphenylmethyl)-2-methylthiopyrimidine > (7959) 4 > (7959) 4 > (7959) 3 > (7959) -5.49027681350708 > (7959) 5.29549646377563 > (7959) 0 > (7959) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.2900 -0.9700 0.0000 C 0 0 0 0 0 0 -1.2900 -1.9400 0.0000 C 0 0 0 0 0 0 -0.4500 -2.4300 0.0000 N 0 0 0 0 0 0 0.3900 -1.9400 0.0000 C 0 0 0 0 0 0 0.3900 -0.9700 0.0000 C 0 0 0 0 0 0 -0.4500 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4500 0.4900 0.0000 N 0 0 0 0 0 0 0.3900 0.9700 0.0000 C 0 0 0 0 0 0 1.2300 0.4900 0.0000 C 0 0 0 0 0 0 2.0700 0.9700 0.0000 C 0 0 0 0 0 0 2.0700 1.9400 0.0000 C 0 0 0 0 0 0 1.2300 2.4300 0.0000 C 0 0 0 0 0 0 0.3900 1.9400 0.0000 C 0 0 0 0 0 0 2.9100 2.4300 0.0000 O 0 0 0 0 0 0 2.0700 -0.9700 0.0000 C 0 0 0 0 0 0 2.0700 -1.9400 0.0000 N 0 0 0 0 0 0 1.2300 -2.4300 0.0000 N 0 0 0 0 0 0 2.9100 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1300 -2.4300 0.0000 C 0 0 0 0 0 0 -2.9800 -1.9400 0.0000 C 0 0 0 0 0 0 -2.9800 -0.9700 0.0000 C 0 0 0 0 0 0 -2.1300 -0.4900 0.0000 C 0 0 0 0 0 0 2.9800 -2.2900 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 15 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 15 18 1 0 16 17 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (7960) R594156 > (7960) C17H15ClN4O > (7960) 326.78515625 > (7960) > (7960) 100 > (7960) H > (7960) 6 > (7960) MyriaScreenII > (7960) http://myriascreen.com/ > (7960) c12c(nc3c(c1Nc1ccc(cc1)O)c(n[nH]3)C)cccc2.Cl > (7960) 4-[(3-methylpyrazolo[5,4-b]quinolin-4-yl)amino]phenol, chloride > (7960) 5 > (7960) 4 > (7960) 1 > (7960) -4.55341482162476 > (7960) 4.19575071334839 > (7960) 1 > (7960) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -2.1100 -0.8800 0.0000 C 0 0 0 0 0 0 -2.9500 -1.3600 0.0000 C 0 0 0 0 0 0 -2.9500 -2.3300 0.0000 C 0 0 0 0 0 0 -2.1100 -2.8200 0.0000 N 0 0 0 0 0 0 -1.2600 -2.3300 0.0000 C 0 0 0 0 0 0 -1.2600 -1.3600 0.0000 C 0 0 0 0 0 0 -0.4000 -0.8800 0.0000 C 0 0 0 0 0 0 0.4100 -1.3600 0.0000 O 0 0 0 0 0 0 1.2700 -0.8800 0.0000 C 0 0 0 0 0 0 2.1100 -1.3600 0.0000 C 0 0 0 0 0 0 2.9600 -0.8800 0.0000 C 0 0 0 0 0 0 3.7900 -1.3600 0.0000 C 0 0 0 0 0 0 4.6400 -0.8800 0.0000 C 0 0 0 0 0 0 -0.4000 0.1100 0.0000 O 0 0 0 0 0 0 -0.4000 -2.8400 0.0000 C 0 0 0 0 0 0 -3.7800 -2.8200 0.0000 C 0 0 0 0 0 0 -4.6400 -2.3300 0.0000 C 0 0 0 0 0 0 -4.6400 -1.3600 0.0000 C 0 0 0 0 0 0 -3.7800 -0.8800 0.0000 C 0 0 0 0 0 0 -3.7800 0.1100 0.0000 O 0 0 0 0 0 0 -2.1100 0.9100 0.0000 C 0 0 0 0 0 0 -1.2600 1.4000 0.0000 C 0 0 0 0 0 0 -1.2600 2.3500 0.0000 C 0 0 0 0 0 0 -2.1100 2.8400 0.0000 C 0 0 0 0 0 0 -2.9500 2.3500 0.0000 C 0 0 0 0 0 0 -2.9500 1.4000 0.0000 C 0 0 0 0 0 0 -0.4200 0.9300 0.0000 O 0 0 0 0 0 0 0.4000 1.4600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 1 0 2 3 2 0 2 19 1 0 3 4 1 0 3 16 1 0 4 5 1 0 5 6 2 0 5 15 1 0 6 7 1 0 7 8 1 0 7 14 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 21 22 1 0 21 26 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 27 28 1 0 M END > (7961) ST073211 > (7961) C23H29NO4 > (7961) 383.487609863281 > (7961) > (7961) 100 > (7961) A > (7961) 7 > (7961) MyriaScreenII > (7961) http://myriascreen.com/ > (7961) C=12C(c3c(cccc3)OC)C(=C(C)NC1CCCC2=O)C(OCCCCC)=O > (7961) pentyl 4-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carb oxylate > (7961) 5 > (7961) 4 > (7961) 8 > (7961) -5.47154521942139 > (7961) 5.71724367141724 > (7961) 4 > (7961) 1 $$$$ 12131116032D http://www.chemnavigator.com 36 39 0 0 0 0 0 0 0 0999 V2000 -2.5900 -1.6700 0.0000 C 0 0 0 0 0 0 -3.4300 -2.1500 0.0000 C 0 0 0 0 0 0 -3.4300 -3.1200 0.0000 C 0 0 0 0 0 0 -2.5900 -3.6000 0.0000 N 0 0 0 0 0 0 -1.7600 -3.1200 0.0000 C 0 0 0 0 0 0 -1.7600 -2.1500 0.0000 C 0 0 0 0 0 0 -0.9100 -1.6700 0.0000 C 0 0 0 0 0 0 -0.0700 -2.1500 0.0000 O 0 0 0 0 0 0 0.7600 -1.6700 0.0000 C 0 0 0 0 0 0 1.6200 -2.1600 0.0000 C 0 0 0 0 0 0 1.6300 -3.1500 0.0000 C 0 0 0 0 0 0 2.4900 -3.6500 0.0000 C 0 0 0 0 0 0 3.3400 -3.1500 0.0000 C 0 0 0 0 0 0 3.3400 -2.1500 0.0000 C 0 0 0 0 0 0 2.4800 -1.6600 0.0000 C 0 0 0 0 0 0 4.2200 -3.6500 0.0000 O 0 0 0 0 0 0 5.0800 -3.1400 0.0000 C 0 0 0 0 0 0 -0.9100 -0.7000 0.0000 O 0 0 0 0 0 0 -0.9100 -3.6100 0.0000 C 0 0 0 0 0 0 -4.2500 -3.6000 0.0000 C 0 0 0 0 0 0 -5.0800 -3.1200 0.0000 C 0 0 0 0 0 0 -5.0800 -2.1500 0.0000 C 0 0 0 0 0 0 -4.2500 -1.6700 0.0000 C 0 0 0 0 0 0 -4.2500 -0.7100 0.0000 O 0 0 0 0 0 0 -2.6000 0.2300 0.0000 C 0 0 0 0 0 0 -1.7600 0.7000 0.0000 C 0 0 0 0 0 0 -1.7600 1.6700 0.0000 C 0 0 0 0 0 0 -2.6000 2.1500 0.0000 C 0 0 0 0 0 0 -3.4300 1.6700 0.0000 C 0 0 0 0 0 0 -3.4300 0.7000 0.0000 C 0 0 0 0 0 0 -4.3000 2.1700 0.0000 O 0 0 0 0 0 0 -4.3000 3.1700 0.0000 C 0 0 0 0 0 0 -2.6000 3.1400 0.0000 O 0 0 0 0 0 0 -1.7400 3.6500 0.0000 C 0 0 0 0 0 0 -0.9200 0.2400 0.0000 O 0 0 0 0 0 0 -0.0600 0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 25 1 0 2 3 2 0 2 23 1 0 3 4 1 0 3 20 1 0 4 5 1 0 5 6 2 0 5 19 1 0 6 7 1 0 7 8 1 0 7 18 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 25 26 2 0 25 30 1 0 26 27 1 0 26 35 1 0 27 28 2 0 28 29 1 0 28 33 1 0 29 30 2 0 29 31 1 0 31 32 1 0 33 34 1 0 35 36 1 0 M END > (7962) ST073213 > (7962) C28H31NO7 > (7962) 493.556671142578 > (7962) > (7962) 100 > (7962) B > (7962) 7 > (7962) MyriaScreenII > (7962) http://myriascreen.com/ > (7962) C=12C(c3c(cc(OC)c(c3)OC)OC)C(=C(C)NC1CCCC2=O)C(OCc1ccc(OC)cc1)=O > (7962) (4-methoxyphenyl)methyl 2-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,7,8-pe ntahydroquinoline-3-carboxylate > (7962) 8 > (7962) 4 > (7962) 7 > (7962) -5.7280158996582 > (7962) 5.12830591201782 > (7962) 7 > (7962) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.2700 -0.8800 0.0000 C 0 0 0 0 0 0 -2.1000 -1.3500 0.0000 C 0 0 0 0 0 0 -2.1000 -2.3200 0.0000 C 0 0 0 0 0 0 -1.2700 -2.8200 0.0000 N 0 0 0 0 0 0 -0.4300 -2.3200 0.0000 C 0 0 0 0 0 0 -0.4300 -1.3500 0.0000 C 0 0 0 0 0 0 0.4300 -0.8800 0.0000 C 0 0 0 0 0 0 1.2500 -1.3500 0.0000 O 0 0 0 0 0 0 2.0900 -0.8800 0.0000 C 0 0 0 0 0 0 2.9300 -1.3500 0.0000 C 0 0 0 0 0 0 3.7800 -0.8800 0.0000 C 0 0 0 0 0 0 0.4300 0.1100 0.0000 O 0 0 0 0 0 0 0.4300 -2.8300 0.0000 C 0 0 0 0 0 0 -2.9300 -2.8200 0.0000 C 0 0 0 0 0 0 -3.7800 -2.3200 0.0000 C 0 0 0 0 0 0 -3.7800 -1.3500 0.0000 C 0 0 0 0 0 0 -2.9300 -0.8800 0.0000 C 0 0 0 0 0 0 -2.9300 0.1100 0.0000 O 0 0 0 0 0 0 -1.2700 0.9100 0.0000 C 0 0 0 0 0 0 -0.4300 1.3900 0.0000 C 0 0 0 0 0 0 -0.4300 2.3400 0.0000 C 0 0 0 0 0 0 -1.2700 2.8300 0.0000 C 0 0 0 0 0 0 -2.1000 2.3400 0.0000 C 0 0 0 0 0 0 -2.1000 1.3900 0.0000 C 0 0 0 0 0 0 0.4400 2.8000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 1 0 2 3 2 0 2 17 1 0 3 4 1 0 3 14 1 0 4 5 1 0 5 6 2 0 5 13 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 1 0 9 10 1 0 10 11 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 21 25 1 0 22 23 2 0 23 24 1 0 M END > (7963) ST073221 > (7963) C20H22ClNO3 > (7963) 359.852325439453 > (7963) > (7963) 100 > (7963) C > (7963) 7 > (7963) MyriaScreenII > (7963) http://myriascreen.com/ > (7963) C=12C(C(=C(C)NC1CCCC2=O)C(OCCC)=O)c1cc(ccc1)Cl > (7963) propyl 4-(3-chlorophenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carbo xylate > (7963) 4 > (7963) 4 > (7963) 5 > (7963) -5.12739372253418 > (7963) 5.22420835494995 > (7963) 3 > (7963) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 1.6900 -0.1100 0.0000 C 0 0 0 0 0 0 0.8400 -0.6000 0.0000 C 0 0 0 0 0 0 0.8400 -1.5800 0.0000 C 0 0 0 0 0 0 0.0000 -2.0700 0.0000 C 0 0 0 0 0 0 -0.8500 -1.5800 0.0000 C 0 0 0 0 0 0 -0.8500 -0.6000 0.0000 C 0 0 0 0 0 0 0.0000 -0.1100 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 O 0 0 0 0 0 0 -1.7000 -2.0700 0.0000 C 0 0 0 0 0 0 -1.7100 -3.0500 0.0000 C 0 0 0 0 0 0 -2.5600 -3.5400 0.0000 C 0 0 0 0 0 0 -3.4100 -3.0500 0.0000 C 0 0 0 0 0 0 -3.4000 -2.0600 0.0000 C 0 0 0 0 0 0 -2.5500 -1.5800 0.0000 C 0 0 0 0 0 0 -4.2600 -3.5300 0.0000 O 0 0 0 0 0 0 -5.1100 -3.0300 0.0000 C 0 0 0 0 0 0 1.6900 -2.0700 0.0000 N 0 0 0 0 0 0 2.5400 -1.5800 0.0000 C 0 0 0 0 0 0 2.5400 -0.6000 0.0000 C 0 0 0 0 0 0 3.3900 -0.1100 0.0000 C 0 0 0 0 0 0 3.4100 0.8700 0.0000 O 0 0 0 0 0 0 4.2600 1.3600 0.0000 C 0 0 0 0 0 0 3.9000 -0.4100 0.0000 O 0 0 0 0 0 0 3.3900 -2.0800 0.0000 C 0 0 0 0 0 0 1.6800 1.5900 0.0000 C 0 0 0 0 0 0 0.8200 2.0700 0.0000 C 0 0 0 0 0 0 0.8000 3.0500 0.0000 C 0 0 0 0 0 0 1.6300 3.5500 0.0000 C 0 0 0 0 0 0 2.5000 3.0900 0.0000 C 0 0 0 0 0 0 2.5200 2.1000 0.0000 C 0 0 0 0 0 0 -0.0600 3.5200 0.0000 C 0 0 0 0 0 0 -0.9000 3.0100 0.0000 C 0 0 0 0 0 0 -0.8800 2.0300 0.0000 C 0 0 0 0 0 0 -0.0200 1.5600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 25 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 17 1 0 4 5 1 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 2 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 1 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 20 21 1 0 20 23 2 0 21 22 1 0 25 26 2 0 25 30 1 0 26 27 1 0 26 34 1 0 27 28 2 0 27 31 1 0 28 29 1 0 29 30 2 0 31 32 2 0 32 33 1 0 33 34 2 0 M END > (7964) ST073222 > (7964) C29H27NO4 > (7964) 453.537719726563 > (7964) > (7964) 100 > (7964) D > (7964) 7 > (7964) MyriaScreenII > (7964) http://myriascreen.com/ > (7964) C=12C(c3c4c(ccc3)cccc4)C(=C(C)NC1CC(c1ccc(OC)cc1)CC2=O)C(OC)=O > (7964) methyl 7-(4-methoxyphenyl)-2-methyl-4-naphthyl-5-oxo-1,4,6,7,8-pentahydroquino line-3-carboxylate > (7964) 5 > (7964) 3 > (7964) 3 > (7964) -6.26280212402344 > (7964) 6.98051977157593 > (7964) 4 > (7964) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -2.6000 -0.9900 0.0000 C 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -3.0000 0.0000 N 0 0 0 0 0 0 -1.7200 -2.5000 0.0000 C 0 0 0 0 0 0 -1.7200 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8500 -0.9900 0.0000 C 0 0 0 0 0 0 0.0100 -1.4900 0.0000 O 0 0 0 0 0 0 0.8700 -0.9900 0.0000 C 0 0 0 0 0 0 1.7400 -1.4800 0.0000 C 0 0 0 0 0 0 2.6000 -0.9800 0.0000 O 0 0 0 0 0 0 3.4600 -1.4700 0.0000 C 0 0 0 0 0 0 3.4700 -2.4700 0.0000 C 0 0 0 0 0 0 4.3300 -2.9600 0.0000 C 0 0 0 0 0 0 5.1900 -2.4600 0.0000 C 0 0 0 0 0 0 5.1800 -1.4600 0.0000 C 0 0 0 0 0 0 4.3200 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8500 0.0100 0.0000 O 0 0 0 0 0 0 -0.8500 -3.0100 0.0000 C 0 0 0 0 0 0 -4.3200 -3.0000 0.0000 C 0 0 0 0 0 0 -5.1900 -2.5000 0.0000 C 0 0 0 0 0 0 -5.1900 -1.5000 0.0000 C 0 0 0 0 0 0 -4.3200 -0.9900 0.0000 C 0 0 0 0 0 0 -4.3200 0.0100 0.0000 O 0 0 0 0 0 0 -2.6000 0.0100 0.0000 C 0 0 0 0 0 0 -1.7200 0.5100 0.0000 C 0 0 0 0 0 0 -1.7200 1.5100 0.0000 C 0 0 0 0 0 0 -2.6000 2.0100 0.0000 C 0 0 0 0 0 0 -3.4600 1.5100 0.0000 C 0 0 0 0 0 0 -3.4600 0.5100 0.0000 C 0 0 0 0 0 0 -2.6000 3.0100 0.0000 F 0 0 0 0 0 0 -0.8600 2.0100 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 25 1 0 2 3 2 0 2 23 1 0 3 4 1 0 3 20 1 0 4 5 1 0 5 6 2 0 5 19 1 0 6 7 1 0 7 8 1 0 7 18 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 27 32 1 0 28 29 1 0 28 31 1 0 29 30 2 0 M END > (7965) ST073223 > (7965) C25H23F2NO4 > (7965) 439.458770751953 > (7965) > (7965) 100 > (7965) E > (7965) 7 > (7965) MyriaScreenII > (7965) http://myriascreen.com/ > (7965) C=12C(C(=C(C)NC1CCCC2=O)C(OCCOc1ccccc1)=O)c1cc(c(F)cc1)F > (7965) 2-phenoxyethyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquino line-3-carboxylate > (7965) 5 > (7965) 4 > (7965) 6 > (7965) -5.57146644592285 > (7965) 5.70900058746338 > (7965) 4 > (7965) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.8800 0.2600 0.0000 N 0 0 0 0 0 0 -0.8800 1.2500 0.0000 C 0 0 0 0 0 0 -0.0100 1.7400 0.0000 C 0 0 0 0 0 0 -0.0100 2.7500 0.0000 C 0 0 0 0 0 0 -0.8800 3.2500 0.0000 C 0 0 0 0 0 0 -1.7300 2.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 -0.0100 -0.2500 0.0000 C 0 0 0 0 0 0 -0.0100 -1.2500 0.0000 N 0 0 0 0 0 0 0.8500 -1.7500 0.0000 C 0 0 0 0 0 0 0.8500 -2.7500 0.0000 C 0 0 0 0 0 0 1.7200 -3.2500 0.0000 C 0 0 0 0 0 0 2.6000 -2.7600 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8800 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2600 0.0000 O 0 0 0 0 0 0 -0.8800 -2.7400 0.0000 O 0 0 0 0 0 0 0.8500 0.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 18 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 8 21 2 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 M END > (7966) ST073228 > (7966) C16H12N2O3 > (7966) 280.282958984375 > (7966) > (7966) 100 > (7966) F > (7966) 7 > (7966) MyriaScreenII > (7966) http://myriascreen.com/ > (7966) N1(c2ccccc2)C(N(c2ccccc2)C(=O)CC1=O)=O > (7966) 1,3-diphenyl-1,3,5-trihydropyrimidine-2,4,6-trione > (7966) 5 > (7966) 4 > (7966) 0 > (7966) -3.30947470664978 > (7966) -0.125739246606827 > (7966) 3 > (7966) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -0.8000 -0.7600 0.0000 C 0 0 0 0 0 0 -1.6400 -1.2400 0.0000 C 0 0 0 0 0 0 -1.6400 -2.2100 0.0000 C 0 0 0 0 0 0 -0.8000 -2.7000 0.0000 N 0 0 0 0 0 0 0.0400 -2.2100 0.0000 C 0 0 0 0 0 0 0.0400 -1.2400 0.0000 C 0 0 0 0 0 0 0.9000 -0.7600 0.0000 C 0 0 0 0 0 0 1.7200 -1.2400 0.0000 O 0 0 0 0 0 0 2.5700 -0.7600 0.0000 C 0 0 0 0 0 0 3.4100 -1.2400 0.0000 C 0 0 0 0 0 0 4.2600 -0.7600 0.0000 C 0 0 0 0 0 0 0.9000 0.2400 0.0000 O 0 0 0 0 0 0 0.9000 -2.7200 0.0000 C 0 0 0 0 0 0 -2.4700 -2.7000 0.0000 C 0 0 0 0 0 0 -3.3100 -2.2100 0.0000 C 0 0 0 0 0 0 -3.3100 -1.2400 0.0000 C 0 0 0 0 0 0 -2.4700 -0.7600 0.0000 C 0 0 0 0 0 0 -2.4700 0.2400 0.0000 O 0 0 0 0 0 0 -3.9400 -2.9600 0.0000 C 0 0 0 0 0 0 -4.2600 -2.3900 0.0000 C 0 0 0 0 0 0 -0.8000 1.0300 0.0000 C 0 0 0 0 0 0 -1.6500 1.5100 0.0000 C 0 0 0 0 0 0 -1.6500 2.4600 0.0000 C 0 0 0 0 0 0 -0.8000 2.9600 0.0000 C 0 0 0 0 0 0 0.0300 2.4600 0.0000 C 0 0 0 0 0 0 0.0300 1.5100 0.0000 C 0 0 0 0 0 0 -2.5100 2.9300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 1 0 2 3 2 0 2 17 1 0 3 4 1 0 3 14 1 0 4 5 1 0 5 6 2 0 5 13 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 1 0 9 10 1 0 10 11 1 0 14 15 1 0 15 16 1 0 15 19 1 0 15 20 1 0 16 17 1 0 17 18 2 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 23 27 1 0 24 25 2 0 25 26 1 0 M END > (7967) ST073255 > (7967) C22H26ClNO3 > (7967) 387.906066894531 > (7967) > (7967) 100 > (7967) G > (7967) 7 > (7967) MyriaScreenII > (7967) http://myriascreen.com/ > (7967) C=12C(C(=C(C)NC1CC(C)(C)CC2=O)C(OCCC)=O)c1cc(ccc1)Cl > (7967) propyl 4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline- 3-carboxylate > (7967) 4 > (7967) 3 > (7967) 5 > (7967) -5.58898878097534 > (7967) 6.21795606613159 > (7967) 3 > (7967) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -1.6800 -0.3200 0.0000 C 0 0 0 0 0 0 -2.5400 -0.8200 0.0000 C 0 0 0 0 0 0 -2.5400 -1.8300 0.0000 C 0 0 0 0 0 0 -1.6800 -2.3300 0.0000 N 0 0 0 0 0 0 -0.8100 -1.8300 0.0000 C 0 0 0 0 0 0 -0.8100 -0.8200 0.0000 C 0 0 0 0 0 0 0.0600 -0.3100 0.0000 C 0 0 0 0 0 0 0.9300 -0.8200 0.0000 O 0 0 0 0 0 0 1.7900 -0.3100 0.0000 C 0 0 0 0 0 0 2.6600 -0.8100 0.0000 C 0 0 0 0 0 0 3.5200 -0.3000 0.0000 C 0 0 0 0 0 0 4.3800 -0.7900 0.0000 C 0 0 0 0 0 0 5.2400 -0.2800 0.0000 C 0 0 0 0 0 0 5.2300 0.7100 0.0000 C 0 0 0 0 0 0 4.3600 1.2100 0.0000 C 0 0 0 0 0 0 3.5000 0.7000 0.0000 C 0 0 0 0 0 0 0.0600 0.6900 0.0000 O 0 0 0 0 0 0 0.0600 -2.3400 0.0000 C 0 0 0 0 0 0 -3.4100 -2.3300 0.0000 C 0 0 0 0 0 0 -4.2700 -1.8300 0.0000 C 0 0 0 0 0 0 -4.2700 -0.8200 0.0000 C 0 0 0 0 0 0 -3.4100 -0.3200 0.0000 C 0 0 0 0 0 0 -3.4100 0.6800 0.0000 O 0 0 0 0 0 0 -5.2400 -2.0800 0.0000 C 0 0 0 0 0 0 -4.7800 -2.6800 0.0000 C 0 0 0 0 0 0 -1.6800 0.6800 0.0000 C 0 0 0 0 0 0 -2.5500 1.1800 0.0000 C 0 0 0 0 0 0 -2.5500 2.1800 0.0000 C 0 0 0 0 0 0 -1.6800 2.6800 0.0000 N 0 0 0 0 0 0 -0.8200 2.1800 0.0000 C 0 0 0 0 0 0 -0.8200 1.1800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 26 1 0 2 3 2 0 2 22 1 0 3 4 1 0 3 19 1 0 4 5 1 0 5 6 2 0 5 18 1 0 6 7 1 0 7 8 1 0 7 17 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 19 20 1 0 20 21 1 0 20 24 1 0 20 25 1 0 21 22 1 0 22 23 2 0 26 27 2 0 26 31 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 M END > (7968) ST073259 > (7968) C26H28N2O3 > (7968) 416.519989013672 > (7968) > (7968) 100 > (7968) H > (7968) 7 > (7968) MyriaScreenII > (7968) http://myriascreen.com/ > (7968) C=12C(C(=C(C)NC1CC(C)(C)CC2=O)C(OCCc1ccccc1)=O)c1ccncc1 > (7968) 2-phenylethyl 2,7,7-trimethyl-5-oxo-4-(4-pyridyl)-1,4,6,7,8-pentahydroquinolin e-3-carboxylate > (7968) 5 > (7968) 4 > (7968) 4 > (7968) -5.5615177154541 > (7968) 5.27862739562988 > (7968) 3 > (7968) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.9900 0.0300 0.0000 C 0 0 0 0 0 0 0.1300 -0.4600 0.0000 C 0 0 0 0 0 0 0.1300 -1.4700 0.0000 C 0 0 0 0 0 0 -0.7400 -1.9700 0.0000 C 0 0 0 0 0 0 -1.6100 -1.4700 0.0000 C 0 0 0 0 0 0 -1.6100 -0.4600 0.0000 C 0 0 0 0 0 0 -0.7400 0.0300 0.0000 C 0 0 0 0 0 0 -2.4800 -1.9700 0.0000 N 0 0 0 0 0 0 -3.3400 -1.4700 0.0000 C 0 0 0 0 0 0 -4.2100 -1.9700 0.0000 C 0 0 0 0 0 0 -4.2100 -2.9600 0.0000 C 0 0 0 0 0 0 -5.0700 -1.4700 0.0000 C 0 0 0 0 0 0 -3.3400 -0.4600 0.0000 O 0 0 0 0 0 0 1.9000 -0.3800 0.0000 N 0 0 0 0 0 0 2.5800 0.3700 0.0000 C 0 0 0 0 0 0 2.0800 1.2300 0.0000 C 0 0 0 0 0 0 1.0900 1.0200 0.0000 O 0 0 0 0 0 0 2.5800 2.1000 0.0000 C 0 0 0 0 0 0 3.5700 2.1000 0.0000 C 0 0 0 0 0 0 4.0700 1.2300 0.0000 C 0 0 0 0 0 0 3.5700 0.3700 0.0000 C 0 0 0 0 0 0 5.0700 1.2300 0.0000 C 0 0 0 0 0 0 4.0700 2.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 17 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 10 12 1 0 14 15 1 0 15 16 2 0 15 21 1 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 19 23 1 0 20 21 2 0 20 22 1 0 M END > (7969) ST073268 > (7969) C19H20N2O2 > (7969) 308.380065917969 > (7969) > (7969) 100 > (7969) A > (7969) 8 > (7969) MyriaScreenII > (7969) http://myriascreen.com/ > (7969) c1(c2ccc(NC(C(C)C)=O)cc2)nc2cc(C)c(cc2o1)C > (7969) N-[4-(5,6-dimethylbenzoxazol-2-yl)phenyl]-2-methylpropanamide > (7969) 4 > (7969) 4 > (7969) 1 > (7969) -5.18567323684692 > (7969) 5.88876914978027 > (7969) 2 > (7969) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 -1.2400 -2.0800 0.0000 C 0 0 0 0 0 0 -1.2500 0.6600 0.0000 C 0 0 0 0 0 0 -0.4300 1.1400 0.0000 C 0 0 0 0 0 0 -0.4300 2.0800 0.0000 C 0 0 0 0 0 0 -1.2500 2.5600 0.0000 C 0 0 0 0 0 0 -2.0600 2.0800 0.0000 C 0 0 0 0 0 0 -2.0600 1.1400 0.0000 C 0 0 0 0 0 0 -2.8800 2.5600 0.0000 O 0 0 0 0 0 0 -2.8800 3.5000 0.0000 C 0 0 0 0 0 0 -1.2500 3.5000 0.0000 O 0 0 0 0 0 0 -0.4300 3.9700 0.0000 C 0 0 0 0 0 0 0.4000 0.6600 0.0000 N 0 0 0 0 0 0 1.2100 1.1400 0.0000 O 0 0 0 0 0 0 0.4000 -0.2800 0.0000 O 0 0 0 0 0 0 -2.0500 -2.5500 0.0000 C 0 0 0 0 0 0 -2.0500 -3.5000 0.0000 C 0 0 0 0 0 0 -1.2400 -3.9700 0.0000 N 0 0 0 0 0 0 -0.4100 -3.5000 0.0000 C 0 0 0 0 0 0 -0.4100 -2.5500 0.0000 C 0 0 0 0 0 0 0.4000 -2.0800 0.0000 C 0 0 0 0 0 0 1.2300 -2.5500 0.0000 O 0 0 0 0 0 0 2.0400 -2.0800 0.0000 C 0 0 0 0 0 0 2.8700 -2.5500 0.0000 C 0 0 0 0 0 0 3.6900 -2.0800 0.0000 C 0 0 0 0 0 0 0.4000 -1.1300 0.0000 O 0 0 0 0 0 0 0.4000 -3.9700 0.0000 C 0 0 0 0 0 0 -2.8600 -3.9700 0.0000 C 0 0 0 0 0 0 -3.6900 -3.5000 0.0000 C 0 0 0 0 0 0 -3.6900 -2.5500 0.0000 C 0 0 0 0 0 0 -2.8600 -2.0800 0.0000 C 0 0 0 0 0 0 -2.8600 -1.1300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 19 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 12 1 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 2 0 6 8 1 0 8 9 1 0 10 11 1 0 12 13 2 0 12 14 1 0 15 16 2 0 15 30 1 0 16 17 1 0 16 27 1 0 17 18 1 0 18 19 2 0 18 26 1 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 1 0 22 23 1 0 23 24 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 M CHG 2 12 1 14 -1 M END > (7970) ST073279 > (7970) C22H26N2O7 > (7970) 430.457733154297 > (7970) > (7970) 100 > (7970) B > (7970) 8 > (7970) MyriaScreenII > (7970) http://myriascreen.com/ > (7970) c1(C2C3=C(NC(=C2C(OCCC)=O)C)CCCC3=O)c(cc(OC)c(c1)OC)[N+](=O)[O-] > (7970) propyl 4-(4,5-dimethoxy-2-nitrophenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquin oline-3-carboxylate > (7970) 9 > (7970) 4 > (7970) 7 > (7970) -5.00583457946777 > (7970) 4.05046272277832 > (7970) 7 > (7970) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.8900 0.0000 C 0 0 0 0 0 0 -1.7500 -0.3900 0.0000 C 0 0 0 0 0 0 -2.6300 -0.8900 0.0000 C 0 0 0 0 0 0 -2.6300 -1.9200 0.0000 C 0 0 0 0 0 0 -1.7500 -2.4400 0.0000 N 0 0 0 0 0 0 -0.8700 -1.9400 0.0000 C 0 0 0 0 0 0 0.0300 -2.4800 0.0000 C 0 0 0 0 0 0 -3.5100 -2.4400 0.0000 C 0 0 0 0 0 0 -4.4100 -1.9400 0.0000 C 0 0 0 0 0 0 -4.4100 -0.8900 0.0000 C 0 0 0 0 0 0 -3.5100 -0.3900 0.0000 C 0 0 0 0 0 0 -3.5100 0.6400 0.0000 O 0 0 0 0 0 0 -5.0600 -2.7100 0.0000 C 0 0 0 0 0 0 -5.3700 -2.2500 0.0000 C 0 0 0 0 0 0 -1.7700 0.6400 0.0000 C 0 0 0 0 0 0 -0.8900 1.1600 0.0000 C 0 0 0 0 0 0 -0.8900 2.1900 0.0000 C 0 0 0 0 0 0 -0.1900 2.5900 0.0000 Cl 0 0 0 0 0 0 -1.7700 2.7100 0.0000 C 0 0 0 0 0 0 -2.6700 2.1900 0.0000 C 0 0 0 0 0 0 -2.6500 1.1600 0.0000 C 0 0 0 0 0 0 -0.2600 0.7700 0.0000 Cl 0 0 0 0 0 0 0.0300 -0.3500 0.0000 C 0 0 0 0 0 0 0.5000 -0.6300 0.0000 O 0 0 0 0 0 0 0.0000 0.6900 0.0000 O 0 0 0 0 0 0 0.8900 1.2400 0.0000 C 0 0 0 0 0 0 0.8500 2.2500 0.0000 C 0 0 0 0 0 0 1.7300 2.8100 0.0000 C 0 0 0 0 0 0 1.7000 3.8200 0.0000 C 0 0 0 0 0 0 2.5500 4.3600 0.0000 C 0 0 0 0 0 0 3.4800 3.8800 0.0000 C 0 0 0 0 0 0 3.5000 2.8500 0.0000 C 0 0 0 0 0 0 2.6300 2.3100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 23 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 13 1 0 9 14 1 0 10 11 1 0 11 12 2 0 15 16 2 0 15 21 1 0 16 17 1 0 16 22 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 33 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 M END > (7971) ST073316 > (7971) C27H27Cl2NO3 > (7971) 484.421722412109 > (7971) > (7971) 100 > (7971) C > (7971) 8 > (7971) MyriaScreenII > (7971) http://myriascreen.com/ > (7971) C=1(C(C=2C(CC(CC2NC1C)(C)C)=O)c1c(c(Cl)ccc1)Cl)C(=O)OCCc1ccccc1 > (7971) 2-phenylethyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydr oquinoline-3-carboxylate > (7971) 4 > (7971) 3 > (7971) 5 > (7971) -6.59724617004395 > (7971) 8.18179702758789 > (7971) 3 > (7971) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 -1.6500 -1.6400 0.0000 C 0 0 0 0 0 0 -2.4800 -1.1500 0.0000 C 0 0 0 0 0 0 -3.3000 -1.6400 0.0000 C 0 0 0 0 0 0 -3.3000 -2.6000 0.0000 C 0 0 0 0 0 0 -2.4800 -3.0800 0.0000 N 0 0 0 0 0 0 -1.6500 -2.6000 0.0000 C 0 0 0 0 0 0 -0.8000 -3.0800 0.0000 C 0 0 0 0 0 0 -4.1300 -3.0800 0.0000 C 0 0 0 0 0 0 -4.9600 -2.6000 0.0000 C 0 0 0 0 0 0 -4.9600 -1.6400 0.0000 C 0 0 0 0 0 0 -4.1300 -1.1500 0.0000 C 0 0 0 0 0 0 -4.1300 -0.1800 0.0000 O 0 0 0 0 0 0 -2.5000 1.1700 0.0000 C 0 0 0 0 0 0 -1.6600 1.6500 0.0000 C 0 0 0 0 0 0 -0.8000 1.1500 0.0000 C 0 0 0 0 0 0 -1.3100 0.2900 0.0000 F 0 0 0 0 0 0 0.0600 0.6700 0.0000 F 0 0 0 0 0 0 -0.3000 2.0300 0.0000 F 0 0 0 0 0 0 -1.6600 2.6000 0.0000 C 0 0 0 0 0 0 -2.5000 3.0800 0.0000 C 0 0 0 0 0 0 -3.3400 2.5900 0.0000 C 0 0 0 0 0 0 -3.3400 1.6400 0.0000 C 0 0 0 0 0 0 -0.8000 -1.1400 0.0000 C 0 0 0 0 0 0 -0.8000 -0.1800 0.0000 O 0 0 0 0 0 0 0.0400 -1.6300 0.0000 O 0 0 0 0 0 0 0.8600 -1.1400 0.0000 C 0 0 0 0 0 0 1.6900 -1.6300 0.0000 C 0 0 0 0 0 0 2.5100 -1.1500 0.0000 O 0 0 0 0 0 0 3.3300 -1.6400 0.0000 C 0 0 0 0 0 0 4.1500 -1.1700 0.0000 C 0 0 0 0 0 0 4.9600 -1.6400 0.0000 C 0 0 0 0 0 0 4.9600 -2.6000 0.0000 C 0 0 0 0 0 0 4.1300 -3.0600 0.0000 C 0 0 0 0 0 0 3.3100 -2.5700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 23 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 13 14 2 0 13 22 1 0 14 15 1 0 14 19 1 0 15 16 1 0 15 17 1 0 15 18 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 34 2 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 M END > (7972) ST073328 > (7972) C26H24F3NO4 > (7972) 471.476104736328 > (7972) > (7972) 100 > (7972) D > (7972) 8 > (7972) MyriaScreenII > (7972) http://myriascreen.com/ > (7972) C=1(C(C=2C(=O)CCCC2NC1C)c1c(C(F)(F)F)cccc1)C(=O)OCCOc1ccccc1 > (7972) 2-phenoxyethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,7,8-pentahyd roquinoline-3-carboxylate > (7972) 5 > (7972) 3 > (7972) 6 > (7972) -5.77781391143799 > (7972) 6.07145833969116 > (7972) 4 > (7972) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.6100 -1.3600 0.0000 C 0 0 0 0 0 0 -0.1300 -0.5300 0.0000 C 0 0 0 0 0 0 0.8300 -0.5300 0.0000 N 0 0 0 0 0 0 1.3200 0.3100 0.0000 C 0 0 0 0 0 0 2.2800 0.3100 0.0000 C 0 0 0 0 0 0 2.7600 1.1400 0.0000 C 0 0 0 0 0 0 2.2800 1.9800 0.0000 C 0 0 0 0 0 0 1.3200 1.9800 0.0000 C 0 0 0 0 0 0 0.8300 1.1400 0.0000 C 0 0 0 0 0 0 2.7600 2.8100 0.0000 C 0 0 0 0 0 0 3.7300 1.1400 0.0000 Cl 0 0 0 0 0 0 -0.6100 0.3100 0.0000 O 0 0 0 0 0 0 -0.6100 -2.3200 0.0000 C 0 0 0 0 0 0 -1.4600 -2.8100 0.0000 O 0 0 0 0 0 0 -2.2800 -2.3200 0.0000 N 0 0 0 0 0 0 -2.2800 -1.3600 0.0000 C 0 0 0 0 0 0 -2.7600 -0.5300 0.0000 C 0 0 0 0 0 0 -3.7300 -0.5300 0.0000 C 0 0 0 0 0 0 0.2300 -2.8100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 16 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 6 11 1 0 7 8 2 0 7 10 1 0 8 9 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 M END > (7973) ST073353 > (7973) C13H14ClN3O2 > (7973) 279.725891113281 > (7973) > (7973) 100 > (7973) E > (7973) 8 > (7973) MyriaScreenII > (7973) http://myriascreen.com/ > (7973) c1(C(Nc2cc(Cl)c(cc2)C)=O)c(onc1CC)N > (7973) (5-amino-3-ethylisoxazol-4-yl)-N-(3-chloro-4-methylphenyl)carboxamide > (7973) 5 > (7973) 4 > (7973) 2 > (7973) -3.63157677650452 > (7973) 2.17214465141296 > (7973) 2 > (7973) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.5400 -0.6500 0.0000 C 0 0 0 0 0 0 -1.2500 -1.2900 0.0000 C 0 0 0 0 0 0 -2.1700 -0.9900 0.0000 N 0 0 0 0 0 0 -2.3600 -0.0500 0.0000 C 0 0 0 0 0 0 -3.2700 0.2500 0.0000 C 0 0 0 0 0 0 -3.6400 1.3600 0.0000 C 0 0 0 0 0 0 -4.8100 1.3600 0.0000 C 0 0 0 0 0 0 -5.1700 0.2500 0.0000 C 0 0 0 0 0 0 -4.2200 -0.4400 0.0000 O 0 0 0 0 0 0 -1.0500 -2.2100 0.0000 O 0 0 0 0 0 0 0.3700 -0.9400 0.0000 C 0 0 0 0 0 0 1.0900 -0.3000 0.0000 C 0 0 0 0 0 0 0.8800 0.6400 0.0000 C 0 0 0 0 0 0 -0.0200 0.9300 0.0000 C 0 0 0 0 0 0 -0.7300 0.3000 0.0000 C 0 0 0 0 0 0 1.6000 1.2700 0.0000 C 0 0 0 0 0 0 2.5200 0.9800 0.0000 N 0 0 0 0 0 0 2.7100 0.0400 0.0000 C 0 0 0 0 0 0 3.6200 -0.2500 0.0000 C 0 0 0 0 0 0 4.4000 0.3100 0.0000 C 0 0 0 0 0 0 5.1700 -0.2500 0.0000 C 0 0 0 0 0 0 4.8800 -1.1700 0.0000 C 0 0 0 0 0 0 3.9200 -1.1600 0.0000 O 0 0 0 0 0 0 1.4000 2.2100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 15 2 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 1 0 16 24 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (7974) ST073369 > (7974) C18H16N2O4 > (7974) 324.336120605469 > (7974) > (7974) 100 > (7974) F > (7974) 8 > (7974) MyriaScreenII > (7974) http://myriascreen.com/ > (7974) c1(C(NCc2ccco2)=O)ccc(C(NCc2ccco2)=O)cc1 > (7974) N-(2-furylmethyl){4-[N-(2-furylmethyl)carbamoyl]phenyl}carboxamide > (7974) 6 > (7974) 4 > (7974) 4 > (7974) -4.22078323364258 > (7974) 2.98640775680542 > (7974) 4 > (7974) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.2500 -0.5800 0.0000 C 0 0 0 0 0 0 -1.9600 0.1300 0.0000 C 0 0 0 0 0 0 -2.9300 -0.1300 0.0000 C 0 0 0 0 0 0 -3.1800 -1.1000 0.0000 C 0 0 0 0 0 0 -2.4700 -1.8000 0.0000 C 0 0 0 0 0 0 -1.5100 -1.5400 0.0000 C 0 0 0 0 0 0 -1.7000 1.1000 0.0000 O 0 0 0 0 0 0 -2.4000 1.8000 0.0000 C 0 0 0 0 0 0 -0.2800 -0.3100 0.0000 C 0 0 0 0 0 0 0.5800 -0.8100 0.0000 N 0 0 0 0 0 0 1.4400 -0.3100 0.0000 C 0 0 0 0 0 0 2.3100 -0.8000 0.0000 C 0 0 0 0 0 0 3.1800 -0.3100 0.0000 C 0 0 0 0 0 0 3.1800 0.6800 0.0000 C 0 0 0 0 0 0 2.3100 1.1900 0.0000 C 0 0 0 0 0 0 1.4400 0.6800 0.0000 C 0 0 0 0 0 0 2.3100 -1.8000 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (7975) ST073426 > (7975) C14H14FNO > (7975) 231.26969909668 > (7975) > (7975) 100 > (7975) G > (7975) 8 > (7975) MyriaScreenII > (7975) http://myriascreen.com/ > (7975) c1(c(cccc1)OC)CNc1c(cccc1)F > (7975) (2-fluorophenyl)[(2-methoxyphenyl)methyl]amine > (7975) 2 > (7975) 4 > (7975) 3 > (7975) -4.25246667861938 > (7975) 4.2194356918335 > (7975) 1 > (7975) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 24 0 0 0 0 0 0 0 0999 V2000 1.2700 2.9100 0.0000 C 0 0 0 0 0 0 1.2700 1.9300 0.0000 C 0 0 0 0 0 0 0.4100 1.4200 0.0000 O 0 0 0 0 0 0 0.4100 0.4400 0.0000 C 0 0 0 0 0 0 1.2700 -0.0500 0.0000 N 0 0 0 0 0 0 1.2700 -1.0800 0.0000 C 0 0 0 0 0 0 2.1600 -1.5700 0.0000 O 0 0 0 0 0 0 2.1600 -2.5600 0.0000 C 0 0 0 0 0 0 3.0200 -3.0600 0.0000 C 0 0 0 0 0 0 3.5300 -2.1800 0.0000 F 0 0 0 0 0 0 3.8700 -3.5500 0.0000 F 0 0 0 0 0 0 2.5100 -3.9300 0.0000 F 0 0 0 0 0 0 0.4100 -1.5700 0.0000 N 0 0 0 0 0 0 -0.4500 -1.0800 0.0000 C 0 0 0 0 0 0 -0.4500 -0.0500 0.0000 N 0 0 0 0 0 0 -1.3200 -1.5700 0.0000 O 0 0 0 0 0 0 -2.1800 -1.0800 0.0000 C 0 0 0 0 0 0 -3.0100 -1.6200 0.0000 C 0 0 0 0 0 0 -2.4800 -2.4500 0.0000 F 0 0 0 0 0 0 -3.8700 -2.1100 0.0000 F 0 0 0 0 0 0 -3.5200 -0.7300 0.0000 F 0 0 0 0 0 0 0.2800 2.9100 0.0000 F 0 0 0 0 0 0 1.2700 3.9300 0.0000 F 0 0 0 0 0 0 2.2800 2.9100 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 2 0 6 7 1 0 6 13 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 M END > (7976) ST073443 > (7976) C9H6F9N3O3 > (7976) 375.150695800781 > (7976) > (7976) 100 > (7976) H > (7976) 8 > (7976) MyriaScreenII > (7976) http://myriascreen.com/ > (7976) C(COc1nc(OCC(F)(F)F)nc(n1)OCC(F)(F)F)(F)(F)F > (7976) 1-[4,6-bis(2,2,2-trifluoroethoxy)(1,3,5-triazin-2-yloxy)]-2,2,2-trifluoroethan e > (7976) 6 > (7976) 4 > (7976) 3 > (7976) -2.77774691581726 > (7976) -0.693145632743835 > (7976) 3 > (7976) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8600 -0.7900 0.0000 C 0 0 0 0 0 0 -0.8600 0.2100 0.0000 N 0 0 0 0 0 0 -0.0100 0.7100 0.0000 S 0 0 0 0 0 0 0.8500 1.2400 0.0000 C 0 0 0 0 0 0 1.7300 0.7700 0.0000 C 0 0 0 0 0 0 2.5800 1.3200 0.0000 C 0 0 0 0 0 0 2.5500 2.3100 0.0000 C 0 0 0 0 0 0 1.6500 2.7800 0.0000 C 0 0 0 0 0 0 0.8000 2.2500 0.0000 C 0 0 0 0 0 0 -0.5300 1.5700 0.0000 O 0 0 0 0 0 0 0.5000 -0.1400 0.0000 O 0 0 0 0 0 0 -1.7100 0.7100 0.0000 C 0 0 0 0 0 0 -2.5800 1.2200 0.0000 N 0 0 0 0 0 0 -1.7200 -1.2900 0.0000 N 0 0 0 0 0 0 -1.7200 -2.2900 0.0000 C 0 0 0 0 0 0 -0.8600 -2.7800 0.0000 C 0 0 0 0 0 0 0.0100 -2.2900 0.0000 C 0 0 0 0 0 0 0.0100 -1.2900 0.0000 N 0 0 0 0 0 0 0.8700 -2.7800 0.0000 C 0 0 0 0 0 0 -2.5800 -2.7800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 18 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 10 2 0 3 11 2 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 12 13 3 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 19 1 0 M END > (7977) ST073450 > (7977) C13H12N4O2S > (7977) 288.330047607422 > (7977) > (7977) 100 > (7977) A > (7977) 9 > (7977) MyriaScreenII > (7977) http://myriascreen.com/ > (7977) c1(N(S(c2ccccc2)(=O)=O)C#N)nc(cc(n1)C)C > (7977) amino(4,6-dimethylpyrimidin-2-yl)(phenylsulfonyl)carbonitrile > (7977) 6 > (7977) 4 > (7977) 0 > (7977) -3.35337686538696 > (7977) 0.11272794008255 > (7977) 2 > (7977) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.4400 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 -1.2400 0.0000 C 0 0 0 0 0 0 -1.2800 -1.7400 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2400 0.0000 C 0 0 0 0 0 0 -2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -3.0400 -1.7500 0.0000 C 0 0 0 0 0 0 1.3100 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.2600 0.0000 C 0 0 0 0 0 0 1.3100 1.7500 0.0000 C 0 0 0 0 0 0 0.4400 1.2600 0.0000 C 0 0 0 0 0 0 3.0400 1.7500 0.0000 N 0 0 0 0 0 0 1.3100 -1.2400 0.0000 C 0 0 0 0 0 0 0.4400 -1.7500 0.0000 N 0 0 0 0 0 0 2.1500 -1.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 13 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 9 10 1 0 9 15 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 1 0 15 17 2 0 M END > (7978) ST073499 > (7978) C13H19N3O > (7978) 233.3134765625 > (7978) > (7978) 100 > (7978) B > (7978) 9 > (7978) MyriaScreenII > (7978) http://myriascreen.com/ > (7978) c1(N2CCC(C)CC2)c(cc(N)cc1)C(N)=O > (7978) 5-amino-2-(4-methylpiperidyl)benzamide > (7978) 4 > (7978) 4 > (7978) 1 > (7978) -3.45134520530701 > (7978) 1.94632863998413 > (7978) 1 > (7978) 4 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.7700 -0.5100 0.0000 C 0 0 0 0 0 0 -2.6300 -0.0100 0.0000 S 0 0 0 0 0 0 -3.5000 0.5000 0.0000 C 0 0 0 0 0 0 -3.5000 1.4900 0.0000 C 0 0 0 0 0 0 -4.3600 2.0000 0.0000 C 0 0 0 0 0 0 -5.2200 1.4900 0.0000 C 0 0 0 0 0 0 -5.2200 0.5000 0.0000 C 0 0 0 0 0 0 -4.3600 0.0100 0.0000 C 0 0 0 0 0 0 -3.1500 -0.8700 0.0000 O 0 0 0 0 0 0 -2.1300 0.8500 0.0000 O 0 0 0 0 0 0 -0.9200 -0.0100 0.0000 C 0 0 0 0 0 0 -0.0700 -0.5100 0.0000 C 0 0 0 0 0 0 0.8100 0.0100 0.0000 S 0 0 0 0 0 0 1.6800 0.5200 0.0000 N 0 0 0 0 0 0 2.5500 0.0300 0.0000 C 0 0 0 0 0 0 2.5800 -0.9700 0.0000 C 0 0 0 0 0 0 3.4300 -1.4500 0.0000 C 0 0 0 0 0 0 4.3000 -0.9300 0.0000 C 0 0 0 0 0 0 4.2900 0.0900 0.0000 C 0 0 0 0 0 0 3.4100 0.5600 0.0000 C 0 0 0 0 0 0 5.2200 -1.3900 0.0000 C 0 0 0 0 0 0 1.3200 -0.8700 0.0000 O 0 0 0 0 0 0 0.2900 0.8800 0.0000 O 0 0 0 0 0 0 -0.0500 -1.5000 0.0000 C 0 0 0 0 0 0 -0.9000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7700 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 26 1 0 2 3 1 0 2 9 2 0 2 10 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 11 12 1 0 12 13 1 0 12 24 2 0 13 14 1 0 13 22 2 0 13 23 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 24 25 1 0 25 26 2 0 M END > (7979) ST073500 > (7979) C19H17NO4S2 > (7979) 387.480316162109 > (7979) > (7979) 100 > (7979) C > (7979) 9 > (7979) MyriaScreenII > (7979) http://myriascreen.com/ > (7979) c1(S(c2ccccc2)(=O)=O)cc(S(Nc2ccc(C)cc2)(=O)=O)ccc1 > (7979) 3-{[(4-methylphenyl)amino]sulfonyl}-1-(phenylsulfonyl)benzene > (7979) 5 > (7979) 4 > (7979) 2 > (7979) -4.92969512939453 > (7979) 4.09038877487183 > (7979) 4 > (7979) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 1.5900 0.5000 0.0000 C 0 0 0 0 0 0 1.5900 -0.5000 0.0000 C 0 0 0 0 0 0 2.4600 -0.9900 0.0000 C 0 0 0 0 0 0 2.4600 -2.0000 0.0000 C 0 0 0 0 0 0 1.6000 -2.5000 0.0000 C 0 0 0 0 0 0 0.7300 -2.0000 0.0000 C 0 0 0 0 0 0 0.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.4500 1.0000 0.0000 C 0 0 0 0 0 0 3.3200 0.5000 0.0000 C 0 0 0 0 0 0 4.1800 1.0100 0.0000 C 0 0 0 0 0 0 4.1800 2.0100 0.0000 C 0 0 0 0 0 0 3.3100 2.5000 0.0000 C 0 0 0 0 0 0 2.4500 2.0000 0.0000 C 0 0 0 0 0 0 0.7200 0.9900 0.0000 C 0 0 0 0 0 0 -0.1500 0.4900 0.0000 N 0 0 0 0 0 0 -1.0200 0.9900 0.0000 C 0 0 0 0 0 0 -1.9300 0.5900 0.0000 N 0 0 0 0 0 0 -2.6000 1.3300 0.0000 N 0 0 0 0 0 0 -2.1000 2.1900 0.0000 N 0 0 0 0 0 0 -1.1200 1.9800 0.0000 N 0 0 0 0 0 0 -3.6000 1.2200 0.0000 C 0 0 0 0 0 0 -4.1800 2.0200 0.0000 C 0 0 0 0 0 0 0.7100 2.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 23 2 0 15 16 1 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 M END > (7980) ST073519 > (7980) C17H17N5O > (7980) 307.355072021484 > (7980) > (7980) 100 > (7980) D > (7980) 9 > (7980) MyriaScreenII > (7980) http://myriascreen.com/ > (7980) C(c1ccccc1)(c1ccccc1)C(Nc1nn(CC)nn1)=O > (7980) N-(2-ethyl(1,2,3,4-tetraazol-5-yl))-2,2-diphenylacetamide > (7980) 6 > (7980) 4 > (7980) 2 > (7980) -4.47439384460449 > (7980) 3.65143585205078 > (7980) 1 > (7980) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 2.4600 1.0400 0.0000 C 0 0 0 0 0 0 3.3700 1.4800 0.0000 C 0 0 0 0 0 0 4.2000 0.9200 0.0000 C 0 0 0 0 0 0 5.1000 1.3600 0.0000 C 0 0 0 0 0 0 5.1500 2.3700 0.0000 C 0 0 0 0 0 0 4.3000 2.9100 0.0000 C 0 0 0 0 0 0 3.4000 2.4700 0.0000 C 0 0 0 0 0 0 2.1600 0.0800 0.0000 S 0 0 0 0 0 0 1.1600 0.0800 0.0000 C 0 0 0 0 0 0 0.8500 1.0400 0.0000 N 0 0 0 0 0 0 1.6700 1.6100 0.0000 N 0 0 0 0 0 0 0.5000 -0.6400 0.0000 N 0 0 0 0 0 0 -0.5000 -0.4500 0.0000 C 0 0 0 0 0 0 -1.1800 -1.2100 0.0000 C 0 0 0 0 0 0 -2.1700 -0.9700 0.0000 C 0 0 0 0 0 0 -2.8400 -1.7400 0.0000 C 0 0 0 0 0 0 -2.5300 -2.6700 0.0000 C 0 0 0 0 0 0 -1.5600 -2.9000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.1400 0.0000 C 0 0 0 0 0 0 -3.8300 -1.5700 0.0000 N 0 0 0 0 0 0 -4.2100 -0.6400 0.0000 C 0 0 0 0 0 0 -3.5600 0.1500 0.0000 C 0 0 0 0 0 0 -3.9400 1.0800 0.0000 C 0 0 0 0 0 0 -2.5900 -0.0200 0.0000 C 0 0 0 0 0 0 -5.1800 -0.4800 0.0000 O 0 0 0 0 0 0 -0.8000 0.4800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 11 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 13 14 1 0 13 26 2 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 16 20 1 0 17 18 2 0 18 19 1 0 20 21 1 0 21 22 1 0 21 25 2 0 22 23 1 0 22 24 1 0 M END > (7981) ST073534 > (7981) C19H24N4O2S > (7981) 372.491333007813 > (7981) > (7981) 100 > (7981) E > (7981) 9 > (7981) MyriaScreenII > (7981) http://myriascreen.com/ > (7981) c1(C2CCCCC2)sc(NC(c2cc(ccc2)NC(C(C)C)=O)=O)nn1 > (7981) N-{3-[N-(5-cyclohexyl(1,3,4-thiadiazol-2-yl))carbamoyl]phenyl}-2-methylpropana mide > (7981) 6 > (7981) 4 > (7981) 3 > (7981) -4.96494007110596 > (7981) 4.71562147140503 > (7981) 2 > (7981) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.1700 -1.0000 0.0000 C 0 0 0 0 0 0 0.1700 0.0000 0.0000 C 0 0 0 0 0 0 -0.7800 0.3200 0.0000 N 0 0 0 0 0 0 -1.3700 -0.5000 0.0000 N 0 0 0 0 0 0 -0.7800 -1.3100 0.0000 N 0 0 0 0 0 0 -2.3700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.8600 0.3700 0.0000 C 0 0 0 0 0 0 -3.8600 0.3700 0.0000 C 0 0 0 0 0 0 -4.3700 -0.4900 0.0000 C 0 0 0 0 0 0 -3.8700 -1.3600 0.0000 C 0 0 0 0 0 0 -2.8700 -1.3600 0.0000 C 0 0 0 0 0 0 -5.3700 -0.4900 0.0000 C 0 0 0 0 0 0 1.0300 0.5000 0.0000 C 0 0 0 0 0 0 1.9000 0.0000 0.0000 C 0 0 0 0 0 0 1.9000 -1.0000 0.0000 C 0 0 0 0 0 0 1.0300 -1.5000 0.0000 C 0 0 0 0 0 0 2.7700 0.5000 0.0000 N 0 0 0 0 0 0 3.6400 0.0000 0.0000 C 0 0 0 0 0 0 4.5000 0.5000 0.0000 C 0 0 0 0 0 0 5.3700 0.0000 0.0000 C 0 0 0 0 0 0 4.5000 1.5000 0.0000 C 0 0 0 0 0 0 3.6400 -1.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 16 1 0 2 3 2 0 2 13 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 18 19 1 0 18 22 2 0 19 20 1 0 19 21 1 0 M END > (7982) ST073563 > (7982) C17H18N4O > (7982) 294.356292724609 > (7982) > (7982) 100 > (7982) F > (7982) 9 > (7982) MyriaScreenII > (7982) http://myriascreen.com/ > (7982) c12c(nn(n1)c1ccc(C)cc1)cc(NC(C(C)C)=O)cc2 > (7982) 2-methyl-N-[2-(4-methylphenyl)(2-hydrobenzotriazol-5-yl)]propanamide > (7982) 5 > (7982) 4 > (7982) 1 > (7982) -4.81804323196411 > (7982) 4.91435241699219 > (7982) 1 > (7982) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.8000 -0.7400 0.0000 N 0 0 0 0 0 0 -2.6700 -1.2400 0.0000 C 0 0 0 0 0 0 -3.5300 -0.7400 0.0000 C 0 0 0 0 0 0 -3.6400 0.2500 0.0000 C 0 0 0 0 0 0 -4.6200 0.4600 0.0000 C 0 0 0 0 0 0 -5.1200 -0.4100 0.0000 C 0 0 0 0 0 0 -4.4500 -1.1500 0.0000 S 0 0 0 0 0 0 -2.6700 -2.2500 0.0000 O 0 0 0 0 0 0 -0.9400 -1.2400 0.0000 C 0 0 0 0 0 0 -0.0700 -0.7400 0.0000 C 0 0 0 0 0 0 -0.0700 0.2600 0.0000 C 0 0 0 0 0 0 -0.9400 0.7600 0.0000 C 0 0 0 0 0 0 -1.8000 0.2600 0.0000 C 0 0 0 0 0 0 0.8000 0.7600 0.0000 C 0 0 0 0 0 0 1.6600 0.2600 0.0000 N 0 0 0 0 0 0 2.5200 0.7500 0.0000 C 0 0 0 0 0 0 3.3900 0.2500 0.0000 C 0 0 0 0 0 0 4.2600 0.7500 0.0000 C 0 0 0 0 0 0 4.2600 1.7500 0.0000 C 0 0 0 0 0 0 3.3900 2.2500 0.0000 C 0 0 0 0 0 0 2.5300 1.7500 0.0000 C 0 0 0 0 0 0 5.1200 0.2500 0.0000 C 0 0 0 0 0 0 3.3800 -0.7400 0.0000 C 0 0 0 0 0 0 0.8000 1.7600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 13 1 0 2 3 1 0 2 8 2 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 6 7 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 14 24 2 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 17 23 1 0 18 19 1 0 18 22 1 0 19 20 2 0 20 21 1 0 M END > (7983) ST073602 > (7983) C19H22N2O2S > (7983) 342.461975097656 > (7983) > (7983) 100 > (7983) G > (7983) 9 > (7983) MyriaScreenII > (7983) http://myriascreen.com/ > (7983) N1(C(c2cccs2)=O)CCC(C(Nc2c(c(ccc2)C)C)=O)CC1 > (7983) N-(2,3-dimethylphenyl)[1-(2-thienylcarbonyl)(4-piperidyl)]carboxamide > (7983) 4 > (7983) 4 > (7983) 2 > (7983) -5.07536172866821 > (7983) 5.14265537261963 > (7983) 2 > (7983) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 2.9500 0.7500 0.0000 C 0 0 0 0 0 0 2.0900 0.2600 0.0000 N 0 0 0 0 0 0 1.2300 0.7600 0.0000 C 0 0 0 0 0 0 0.3600 0.2600 0.0000 C 0 0 0 0 0 0 -0.5100 0.7700 0.0000 C 0 0 0 0 0 0 -1.3600 0.2600 0.0000 C 0 0 0 0 0 0 -1.3600 -0.7400 0.0000 N 0 0 0 0 0 0 -0.5100 -1.2400 0.0000 C 0 0 0 0 0 0 0.3600 -0.7400 0.0000 C 0 0 0 0 0 0 -2.2400 -1.2400 0.0000 C 0 0 0 0 0 0 -3.1000 -0.7400 0.0000 C 0 0 0 0 0 0 -3.2100 0.2500 0.0000 C 0 0 0 0 0 0 -4.1900 0.4600 0.0000 C 0 0 0 0 0 0 -4.6900 -0.4100 0.0000 C 0 0 0 0 0 0 -4.0200 -1.1500 0.0000 S 0 0 0 0 0 0 -2.2400 -2.2500 0.0000 O 0 0 0 0 0 0 1.2300 1.7600 0.0000 O 0 0 0 0 0 0 3.8100 0.2500 0.0000 C 0 0 0 0 0 0 4.6800 0.7400 0.0000 C 0 0 0 0 0 0 4.6900 1.7500 0.0000 C 0 0 0 0 0 0 3.8100 2.2500 0.0000 C 0 0 0 0 0 0 2.9500 1.7500 0.0000 C 0 0 0 0 0 0 2.0900 2.2500 0.0000 C 0 0 0 0 0 0 3.8100 -0.7400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 22 1 0 2 3 1 0 3 4 1 0 3 17 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 10 16 2 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 14 15 1 0 18 19 1 0 18 24 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (7984) ST073604 > (7984) C19H22N2O2S > (7984) 342.461975097656 > (7984) > (7984) 100 > (7984) H > (7984) 9 > (7984) MyriaScreenII > (7984) http://myriascreen.com/ > (7984) c1(NC(C2CCN(C(c3cccs3)=O)CC2)=O)c(cccc1C)C > (7984) N-(2,6-dimethylphenyl)[1-(2-thienylcarbonyl)(4-piperidyl)]carboxamide > (7984) 4 > (7984) 4 > (7984) 2 > (7984) -5.06757926940918 > (7984) 5.11579990386963 > (7984) 2 > (7984) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 2.1500 -0.0300 0.0000 C 0 0 0 0 0 0 1.1500 0.1200 0.0000 C 0 0 0 0 0 0 0.7000 -0.7600 0.0000 C 0 0 0 0 0 0 1.4100 -1.4600 0.0000 N 0 0 0 0 0 0 2.2900 -1.0000 0.0000 O 0 0 0 0 0 0 -0.3100 -0.7600 0.0000 C 0 0 0 0 0 0 -0.8100 0.1200 0.0000 C 0 0 0 0 0 0 -1.8100 0.1200 0.0000 C 0 0 0 0 0 0 -2.3200 -0.7600 0.0000 C 0 0 0 0 0 0 -1.8100 -1.6200 0.0000 C 0 0 0 0 0 0 -0.8100 -1.6200 0.0000 C 0 0 0 0 0 0 -3.3200 -0.7600 0.0000 O 0 0 0 0 0 0 -3.8200 0.1100 0.0000 C 0 0 0 0 0 0 2.8700 0.6500 0.0000 C 0 0 0 0 0 0 2.6400 1.6200 0.0000 O 0 0 0 0 0 0 3.8200 0.3600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 14 15 2 0 14 16 1 0 M END > (7985) ST073629 > (7985) C11H9NO4 > (7985) 219.196792602539 > (7985) > (7985) 100 > (7985) A > (7985) 10 > (7985) MyriaScreenII > (7985) http://myriascreen.com/ > (7985) c1(cc(c2ccc(cc2)OC)no1)C(=O)O > (7985) 3-(4-methoxyphenyl)isoxazole-5-carboxylic acid > (7985) 5 > (7985) 4 > (7985) 2 > (7985) -3.24859952926636 > (7985) 1.85667324066162 > (7985) 4 > (7985) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.4400 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 -1.2400 0.0000 C 0 0 0 0 0 0 -1.2800 -1.7400 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2400 0.0000 C 0 0 0 0 0 0 -2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 -1.2900 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7600 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.2600 0.0000 C 0 0 0 0 0 0 1.3000 1.7600 0.0000 C 0 0 0 0 0 0 0.4400 1.2600 0.0000 C 0 0 0 0 0 0 3.0300 1.7600 0.0000 N 0 0 0 0 0 0 1.3000 -1.2400 0.0000 C 0 0 0 0 0 0 0.4400 -1.7600 0.0000 O 0 0 0 0 0 0 2.1600 -1.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 13 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 9 10 1 0 9 15 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 1 0 15 17 2 0 M END > (7986) ST073652 > (7986) C13H18N2O2 > (7986) 234.298202514648 > (7986) > (7986) 100 > (7986) B > (7986) 10 > (7986) MyriaScreenII > (7986) http://myriascreen.com/ > (7986) c1(N2CCC(C)CC2)c(cc(N)cc1)C(O)=O > (7986) 5-amino-2-(4-methylpiperidyl)benzoic acid > (7986) 4 > (7986) 4 > (7986) 2 > (7986) -3.7933669090271 > (7986) 3.12635445594788 > (7986) 2 > (7986) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.0600 -0.1600 0.0000 C 0 0 0 0 0 0 -1.0100 -0.4900 0.0000 C 0 0 0 0 0 0 -1.1800 -1.4900 0.0000 C 0 0 0 0 0 0 -0.4300 -2.1300 0.0000 C 0 0 0 0 0 0 0.5300 -1.7800 0.0000 C 0 0 0 0 0 0 0.7100 -0.8000 0.0000 C 0 0 0 0 0 0 -1.7500 0.1600 0.0000 C 0 0 0 0 0 0 -1.5600 1.1300 0.0000 O 0 0 0 0 0 0 -2.6900 -0.1600 0.0000 O 0 0 0 0 0 0 0.1100 0.8200 0.0000 C 0 0 0 0 0 0 1.0500 1.1500 0.0000 C 0 0 0 0 0 0 1.3500 2.1300 0.0000 C 0 0 0 0 0 0 2.3300 2.1300 0.0000 C 0 0 0 0 0 0 2.6900 1.2000 0.0000 C 0 0 0 0 0 0 1.8800 0.5800 0.0000 S 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 1 0 7 9 2 0 10 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (7987) ST073666 > (7987) C12H10O2S > (7987) 218.27619934082 > (7987) > (7987) 100 > (7987) C > (7987) 10 > (7987) MyriaScreenII > (7987) http://myriascreen.com/ > (7987) c1(c(cccc1)C(O)=O)Cc1cccs1 > (7987) 2-(2-thienylmethyl)benzoic acid > (7987) 2 > (7987) 4 > (7987) 4 > (7987) -4.0265588760376 > (7987) 4.09469366073608 > (7987) 2 > (7987) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.7400 0.6200 0.0000 N 0 0 0 0 0 0 1.2500 1.4900 0.0000 C 0 0 0 0 0 0 0.2500 1.4900 0.0000 C 0 0 0 0 0 0 -0.2600 0.6200 0.0000 C 0 0 0 0 0 0 -1.2600 0.6200 0.0000 C 0 0 0 0 0 0 -1.7600 1.4900 0.0000 C 0 0 0 0 0 0 -1.2500 2.3600 0.0000 C 0 0 0 0 0 0 -0.2500 2.3600 0.0000 C 0 0 0 0 0 0 -2.7600 1.4900 0.0000 O 0 0 0 0 0 0 -3.2500 2.3400 0.0000 C 0 0 0 0 0 0 1.7500 2.3600 0.0000 C 0 0 0 0 0 0 2.7500 2.3600 0.0000 C 0 0 0 0 0 0 3.2500 1.4900 0.0000 N 0 0 0 0 0 0 2.7700 0.6200 0.0000 C 0 0 0 0 0 0 3.0500 -0.3200 0.0000 C 0 0 0 0 0 0 2.2700 -0.9400 0.0000 C 0 0 0 0 0 0 1.4200 -0.3300 0.0000 N 0 0 0 0 0 0 2.2800 -1.8800 0.0000 C 0 0 0 0 0 0 1.4100 -2.3600 0.0000 O 0 0 0 0 0 0 3.1700 -2.3400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 17 1 0 2 3 1 0 2 11 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 18 20 2 0 M END > (7988) ST073667 > (7988) C14H11N3O3 > (7988) 269.259765625 > (7988) > (7988) 100 > (7988) D > (7988) 10 > (7988) MyriaScreenII > (7988) http://myriascreen.com/ > (7988) n12c(c3ccc(OC)cc3)ccnc1cc(n2)C(O)=O > (7988) 7-(4-methoxyphenyl)-8-hydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid > (7988) 6 > (7988) 4 > (7988) 2 > (7988) -3.68769645690918 > (7988) 2.185218334198 > (7988) 3 > (7988) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 1.6500 -0.3500 0.0000 C 0 0 0 0 0 0 0.8500 -0.9400 0.0000 S 0 0 0 0 0 0 0.0300 -0.3500 0.0000 C 0 0 0 0 0 0 0.3500 0.6000 0.0000 N 0 0 0 0 0 0 1.3500 0.6000 0.0000 C 0 0 0 0 0 0 1.9400 1.4100 0.0000 C 0 0 0 0 0 0 -0.9200 -0.6700 0.0000 C 0 0 0 0 0 0 -1.6700 0.0000 0.0000 C 0 0 0 0 0 0 -1.4600 0.9800 0.0000 C 0 0 0 0 0 0 -2.2000 1.6500 0.0000 C 0 0 0 0 0 0 -3.1500 1.3300 0.0000 C 0 0 0 0 0 0 -3.3500 0.3600 0.0000 C 0 0 0 0 0 0 -2.6000 -0.3100 0.0000 C 0 0 0 0 0 0 2.6100 -0.6700 0.0000 C 0 0 0 0 0 0 2.8100 -1.6500 0.0000 O 0 0 0 0 0 0 3.3500 0.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 14 1 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 14 16 2 0 M END > (7989) ST073676 > (7989) C12H11NO2S > (7989) 233.290878295898 > (7989) > (7989) 100 > (7989) E > (7989) 10 > (7989) MyriaScreenII > (7989) http://myriascreen.com/ > (7989) c1(sc(Cc2ccccc2)nc1C)C(O)=O > (7989) 4-methyl-2-benzyl-1,3-thiazole-5-carboxylic acid > (7989) 3 > (7989) 4 > (7989) 3 > (7989) -3.79571437835693 > (7989) 3.10264348983765 > (7989) 2 > (7989) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.7500 -0.8700 0.0000 C 0 0 0 0 0 0 -0.2500 -0.8700 0.0000 C 0 0 0 0 0 0 -0.7500 0.0000 0.0000 O 0 0 0 0 0 0 -1.7500 0.0000 0.0000 C 0 0 0 0 0 0 -2.2400 0.8600 0.0000 C 0 0 0 0 0 0 -3.2400 0.8700 0.0000 C 0 0 0 0 0 0 -3.7500 0.0100 0.0000 C 0 0 0 0 0 0 -3.2500 -0.8600 0.0000 C 0 0 0 0 0 0 -2.2400 -0.8600 0.0000 C 0 0 0 0 0 0 -3.7500 1.7400 0.0000 N 0 0 0 0 0 0 1.2400 -1.7400 0.0000 C 0 0 0 0 0 0 2.2400 -1.7400 0.0000 C 0 0 0 0 0 0 2.7500 -0.8800 0.0000 C 0 0 0 0 0 0 2.2400 -0.0100 0.0000 C 0 0 0 0 0 0 1.2500 -0.0100 0.0000 C 0 0 0 0 0 0 3.7500 -0.8800 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 15 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 2 0 8 9 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (7990) ST073683 > (7990) C13H12FNO > (7990) 217.242828369141 > (7990) > (7990) 100 > (7990) F > (7990) 10 > (7990) MyriaScreenII > (7990) http://myriascreen.com/ > (7990) c1(COc2cc(ccc2)N)ccc(F)cc1 > (7990) 3-[(4-fluorophenyl)methoxy]phenylamine > (7990) 2 > (7990) 4 > (7990) 2 > (7990) -3.9540319442749 > (7990) 3.5421667098999 > (7990) 1 > (7990) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.8100 1.2200 0.0000 C 0 0 0 0 0 0 -0.8600 0.8900 0.0000 N 0 0 0 0 0 0 -0.2700 1.6900 0.0000 C 0 0 0 0 0 0 -0.8600 2.5000 0.0000 N 0 0 0 0 0 0 -1.8000 2.2000 0.0000 N 0 0 0 0 0 0 0.7300 1.6900 0.0000 S 0 0 0 0 0 0 1.2300 0.8100 0.0000 C 0 0 0 0 0 0 2.2400 0.8100 0.0000 C 0 0 0 0 0 0 2.7500 -0.0600 0.0000 N 0 0 0 0 0 0 3.7500 -0.0600 0.0000 C 0 0 0 0 0 0 4.2600 -0.9200 0.0000 C 0 0 0 0 0 0 3.7500 -1.7900 0.0000 C 0 0 0 0 0 0 2.7500 -1.7900 0.0000 C 0 0 0 0 0 0 2.2400 -0.9200 0.0000 C 0 0 0 0 0 0 4.2600 0.8100 0.0000 C 0 0 0 0 0 0 2.7500 1.6800 0.0000 O 0 0 0 0 0 0 -0.5600 -0.0600 0.0000 C 0 0 0 0 0 0 -1.2300 -0.8000 0.0000 C 0 0 0 0 0 0 -0.9400 -1.7600 0.0000 O 0 0 0 0 0 0 -1.5900 -2.5000 0.0000 C 0 0 0 0 0 0 -2.5600 0.5500 0.0000 C 0 0 0 0 0 0 -3.5000 0.8600 0.0000 C 0 0 0 0 0 0 -4.2600 0.1900 0.0000 C 0 0 0 0 0 0 -4.0600 -0.7900 0.0000 N 0 0 0 0 0 0 -3.1000 -1.0900 0.0000 C 0 0 0 0 0 0 -2.3600 -0.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 21 1 0 2 3 1 0 2 17 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 9 14 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (7991) ST073688 > (7991) C18H25N5O2S > (7991) 375.494995117188 > (7991) > (7991) 100 > (7991) G > (7991) 10 > (7991) MyriaScreenII > (7991) http://myriascreen.com/ > (7991) c1(n(c(SCC(N2C(CCCC2)C)=O)nn1)CCOC)c1ccncc1 > (7991) 2-[4-(2-methoxyethyl)-5-(4-pyridyl)(1,2,4-triazol-3-ylthio)]-1-(2-methylpiperi dyl)ethan-1-one > (7991) 7 > (7991) 4 > (7991) 6 > (7991) -4.39588785171509 > (7991) 1.97713100910187 > (7991) 2 > (7991) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.9200 -0.3000 0.0000 N 0 0 0 0 0 0 1.7900 0.1700 0.0000 C 0 0 0 0 0 0 2.5300 -0.5200 0.0000 C 0 0 0 0 0 0 2.1000 -1.4200 0.0000 C 0 0 0 0 0 0 1.1000 -1.2900 0.0000 N 0 0 0 0 0 0 1.9300 1.1600 0.0000 N 0 0 0 0 0 0 0.0600 0.2200 0.0000 C 0 0 0 0 0 0 -0.8100 -0.2600 0.0000 C 0 0 0 0 0 0 -1.6600 0.2600 0.0000 C 0 0 0 0 0 0 -1.6700 1.2500 0.0000 O 0 0 0 0 0 0 -2.5300 1.7500 0.0000 C 0 0 0 0 0 0 -2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.6600 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8100 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 7 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 7 8 1 0 8 9 1 0 8 15 2 0 9 10 1 0 9 12 2 0 10 11 1 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (7992) ST073693 > (7992) C11H13N3O > (7992) 203.243835449219 > (7992) > (7992) 100 > (7992) H > (7992) 10 > (7992) MyriaScreenII > (7992) http://myriascreen.com/ > (7992) n1(c(ccn1)N)Cc1c(OC)cccc1 > (7992) 1-[(2-methoxyphenyl)methyl]pyrazole-5-ylamine > (7992) 4 > (7992) 4 > (7992) 3 > (7992) -3.66009926795959 > (7992) 2.79766011238098 > (7992) 1 > (7992) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.5800 -1.5500 0.0000 N 0 0 0 0 0 0 -0.4100 -0.5700 0.0000 C 0 0 0 0 0 0 -1.2800 -0.1000 0.0000 C 0 0 0 0 0 0 -2.0000 -0.7800 0.0000 C 0 0 0 0 0 0 -1.5800 -1.6900 0.0000 N 0 0 0 0 0 0 -2.9900 -0.5900 0.0000 C 0 0 0 0 0 0 -1.4200 0.9100 0.0000 C 0 0 0 0 0 0 -0.6100 1.5000 0.0000 C 0 0 0 0 0 0 -0.7400 2.5000 0.0000 O 0 0 0 0 0 0 0.3200 1.1100 0.0000 O 0 0 0 0 0 0 0.5200 -0.1200 0.0000 C 0 0 0 0 0 0 0.1900 -2.2000 0.0000 C 0 0 0 0 0 0 0.0300 -3.1900 0.0000 C 0 0 0 0 0 0 -0.9000 -3.5300 0.0000 C 0 0 0 0 0 0 -1.0800 -4.5000 0.0000 C 0 0 0 0 0 0 -0.3300 -5.1400 0.0000 C 0 0 0 0 0 0 0.6000 -4.8000 0.0000 C 0 0 0 0 0 0 0.7800 -3.8200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 1 0 8 10 2 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (7993) ST073701 > (7993) C14H16N2O2 > (7993) 244.293319702148 > (7993) > (7993) 100 > (7993) A > (7993) 11 > (7993) MyriaScreenII > (7993) http://myriascreen.com/ > (7993) n1(c(c(CC(O)=O)c(n1)C)C)Cc1ccccc1 > (7993) 2-[3,5-dimethyl-1-benzylpyrazol-4-yl]acetic acid > (7993) 4 > (7993) 4 > (7993) 4 > (7993) -4.15216970443726 > (7993) 3.81431841850281 > (7993) 2 > (7993) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 3.7500 1.6200 0.0000 N 0 0 0 0 0 0 4.2100 2.5000 0.0000 N 0 0 0 0 0 0 5.1900 2.5000 0.0000 N 0 0 0 0 0 0 5.1900 0.7700 0.0000 N 0 0 0 0 0 0 4.2300 0.7700 0.0000 C 0 0 0 0 0 0 2.7500 1.6200 0.0000 C 0 0 0 0 0 0 2.2500 0.8400 0.0000 C 0 0 0 0 0 0 1.2600 0.8400 0.0000 C 0 0 0 0 0 0 0.8000 1.6600 0.0000 C 0 0 0 0 0 0 -0.2200 1.6600 0.0000 C 0 0 0 0 0 0 -0.6700 0.8600 0.0000 N 0 0 0 0 0 0 -1.7600 0.8600 0.0000 C 0 0 0 0 0 0 -2.3000 -0.0400 0.0000 C 0 0 0 0 0 0 -3.2400 -0.0400 0.0000 N 0 0 0 0 0 0 -3.7500 -0.8700 0.0000 C 0 0 0 0 0 0 -3.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.7600 -2.5500 0.0000 C 0 0 0 0 0 0 -4.7500 -2.5500 0.0000 C 0 0 0 0 0 0 -5.1900 -1.7100 0.0000 C 0 0 0 0 0 0 -4.7200 -0.8700 0.0000 C 0 0 0 0 0 0 -1.8000 -0.8700 0.0000 O 0 0 0 0 0 0 -1.2600 1.6900 0.0000 C 0 0 0 0 0 0 -1.7300 2.5500 0.0000 C 0 0 0 0 0 0 -2.7000 2.5400 0.0000 C 0 0 0 0 0 0 -3.1900 1.7300 0.0000 C 0 0 0 0 0 0 -2.7200 0.8600 0.0000 C 0 0 0 0 0 0 -0.6700 2.5200 0.0000 O 0 0 0 0 0 0 1.2800 2.5200 0.0000 C 0 0 0 0 0 0 2.2800 2.5200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 6 1 0 2 3 2 0 3 4 1 0 4 5 2 0 6 7 1 0 6 29 2 0 7 8 2 0 8 9 1 0 9 10 1 0 9 28 2 0 10 11 1 0 10 27 2 0 11 12 1 0 12 13 1 0 12 22 1 0 12 26 1 0 13 14 1 0 13 21 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 28 29 1 0 M END > (7994) ST073773 > (7994) C21H22N6O2 > (7994) 390.444915771484 > (7994) > (7994) 100 > (7994) B > (7994) 11 > (7994) MyriaScreenII > (7994) http://myriascreen.com/ > (7994) n1(nnnc1)c1ccc(C(NC2(C(Nc3ccccc3)=O)CCCCC2)=O)cc1 > (7994) N-phenyl{[(4-(1,2,3,4-tetraazolyl)phenyl)carbonylamino]cyclohexyl}carboxamide > (7994) 8 > (7994) 4 > (7994) 2 > (7994) -4.91609764099121 > (7994) 4.19741916656494 > (7994) 2 > (7994) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 6.0100 0.4200 0.0000 N 0 0 0 0 0 0 5.0100 0.4200 0.0000 C 0 0 0 0 0 0 4.0200 0.4200 0.0000 C 0 0 0 0 0 0 3.5200 1.2700 0.0000 C 0 0 0 0 0 0 2.5200 1.2700 0.0000 C 0 0 0 0 0 0 2.0000 0.4200 0.0000 C 0 0 0 0 0 0 0.9600 0.4200 0.0000 O 0 0 0 0 0 0 0.4600 -0.4400 0.0000 C 0 0 0 0 0 0 -0.5300 -0.4400 0.0000 C 0 0 0 0 0 0 -1.0200 0.4200 0.0000 N 0 0 0 0 0 0 -2.0000 0.4200 0.0000 C 0 0 0 0 0 0 -2.5200 -0.4600 0.0000 C 0 0 0 0 0 0 -3.5300 -0.4600 0.0000 C 0 0 0 0 0 0 -4.0200 0.4200 0.0000 C 0 0 0 0 0 0 -3.5300 1.2900 0.0000 C 0 0 0 0 0 0 -2.5200 1.2900 0.0000 C 0 0 0 0 0 0 -5.0300 0.4200 0.0000 C 0 0 0 0 0 0 -5.5200 -0.4400 0.0000 C 0 0 0 0 0 0 -6.0100 -1.2900 0.0000 N 0 0 0 0 0 0 -1.0500 -1.2900 0.0000 O 0 0 0 0 0 0 2.5200 -0.4400 0.0000 C 0 0 0 0 0 0 3.4800 -0.4400 0.0000 C 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 3 22 2 0 4 5 2 0 5 6 1 0 6 7 1 0 6 21 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 20 2 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 18 19 3 0 21 22 1 0 M END > (7995) ST073789 > (7995) C17H13N3O2 > (7995) 291.309234619141 > (7995) > (7995) 100 > (7995) C > (7995) 11 > (7995) MyriaScreenII > (7995) http://myriascreen.com/ > (7995) N#Cc1ccc(OCC(Nc2ccc(cc2)CC#N)=O)cc1 > (7995) N-[4-(cyanomethyl)phenyl]-2-(4-cyanophenoxy)acetamide > (7995) 5 > (7995) 4 > (7995) 2 > (7995) -3.73567843437195 > (7995) 1.66584420204163 > (7995) 2 > (7995) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 -1.5700 -0.1900 0.0000 C 0 0 0 0 0 0 -0.6900 -0.6900 0.0000 C 0 0 0 0 0 0 -0.6900 -1.7100 0.0000 C 0 0 0 0 0 0 0.1900 -2.2100 0.0000 C 0 0 0 0 0 0 1.0700 -1.7000 0.0000 C 0 0 0 0 0 0 1.9500 -2.2100 0.0000 O 0 0 0 0 0 0 2.8300 -1.7000 0.0000 C 0 0 0 0 0 0 3.6900 -2.2100 0.0000 O 0 0 0 0 0 0 2.8200 -0.7000 0.0000 C 0 0 0 0 0 0 1.0700 -0.6900 0.0000 C 0 0 0 0 0 0 0.1900 -0.1800 0.0000 C 0 0 0 0 0 0 -1.5700 0.8300 0.0000 C 0 0 0 0 0 0 -2.5000 1.3700 0.0000 C 0 0 0 0 0 0 -3.3800 0.5300 0.0000 C 0 0 0 0 0 0 -3.3200 -0.1900 0.0000 C 0 0 0 0 0 0 -2.4400 -0.6900 0.0000 C 0 0 0 0 0 0 -3.6900 0.6700 0.0000 C 0 0 0 0 0 0 -3.0400 1.2500 0.0000 C 0 0 0 0 0 0 -2.0700 0.6900 0.0000 C 0 0 0 0 0 0 -2.8000 2.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 16 1 0 1 19 1 0 2 3 1 0 2 11 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 12 13 1 0 13 14 1 0 13 20 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 M END > (7996) ST073793 > (7996) C18H22O2 > (7996) 270.371490478516 > (7996) > (7996) 100 > (7996) D > (7996) 11 > (7996) MyriaScreenII > (7996) http://myriascreen.com/ > (7996) C12(c3ccc(OC(=O)C)cc3)CC3CC(C2)CC(C1)C3 > (7996) 4-adamantanylphenyl acetate > (7996) 2 > (7996) 3 > (7996) 1 > (7996) -5.20132112503052 > (7996) 6.36749744415283 > (7996) 2 > (7996) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.1800 0.0800 0.0000 N 0 0 0 0 0 0 -0.8800 -0.8700 0.0000 C 0 0 0 0 0 0 0.1200 -0.8700 0.0000 C 0 0 0 0 0 0 0.4300 0.0800 0.0000 C 0 0 0 0 0 0 1.3800 0.4000 0.0000 C 0 0 0 0 0 0 2.1200 -0.2800 0.0000 N 0 0 0 0 0 0 3.0800 0.0400 0.0000 C 0 0 0 0 0 0 3.8200 -0.6400 0.0000 C 0 0 0 0 0 0 3.6100 -1.6200 0.0000 Cl 0 0 0 0 0 0 4.7700 -0.3200 0.0000 C 0 0 0 0 0 0 4.9800 0.6600 0.0000 C 0 0 0 0 0 0 4.2300 1.3200 0.0000 C 0 0 0 0 0 0 3.2800 1.0000 0.0000 C 0 0 0 0 0 0 2.5300 1.6700 0.0000 C 0 0 0 0 0 0 1.5900 1.3600 0.0000 O 0 0 0 0 0 0 -0.3800 0.6700 0.0000 C 0 0 0 0 0 0 -1.4700 -1.6800 0.0000 O 0 0 0 0 0 0 -2.1300 0.4000 0.0000 C 0 0 0 0 0 0 -2.3400 1.3600 0.0000 C 0 0 0 0 0 0 -3.2900 1.6800 0.0000 C 0 0 0 0 0 0 -4.0300 1.0200 0.0000 C 0 0 0 0 0 0 -3.8200 0.0200 0.0000 C 0 0 0 0 0 0 -2.8700 -0.2800 0.0000 C 0 0 0 0 0 0 -4.9800 1.3200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 M END > (7997) ST073819 > (7997) C19H19ClN2O2 > (7997) 342.824829101563 > (7997) > (7997) 100 > (7997) E > (7997) 11 > (7997) MyriaScreenII > (7997) http://myriascreen.com/ > (7997) N1(C(CC(C1)C(Nc1c(Cl)cccc1C)=O)=O)c1ccc(cc1)C > (7997) N-(2-chloro-6-methylphenyl)[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carboxamid e > (7997) 4 > (7997) 4 > (7997) 1 > (7997) -4.81605339050293 > (7997) 4.41775846481323 > (7997) 2 > (7997) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 0.4400 2.2500 0.0000 N 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -0.4200 0.7400 0.0000 O 0 0 0 0 0 0 -1.2900 2.2300 0.0000 C 0 0 0 0 0 0 -2.1500 1.7300 0.0000 O 0 0 0 0 0 0 -2.1500 0.7300 0.0000 C 0 0 0 0 0 0 -3.0200 0.2300 0.0000 C 0 0 0 0 0 0 -3.0200 -0.7700 0.0000 C 0 0 0 0 0 0 -2.1500 -1.2800 0.0000 C 0 0 0 0 0 0 -1.2800 -0.7700 0.0000 C 0 0 0 0 0 0 -1.2800 0.2300 0.0000 C 0 0 0 0 0 0 -2.1500 -2.2800 0.0000 C 0 0 0 0 0 0 -3.8900 -1.2800 0.0000 C 0 0 0 0 0 0 2.1600 2.2500 0.0000 C 0 0 0 0 0 0 3.0200 1.7600 0.0000 C 0 0 0 0 0 0 3.0400 0.7600 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 1.3100 0.7600 0.0000 C 0 0 0 0 0 0 2.1700 -0.7400 0.0000 C 0 0 0 0 0 0 3.8900 2.2800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 19 2 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 14 1 0 10 11 2 0 10 13 1 0 11 12 1 0 15 16 2 0 16 17 1 0 16 21 1 0 17 18 2 0 18 19 1 0 18 20 1 0 M END > (7998) ST073863 > (7998) C18H21NO2 > (7998) 283.370269775391 > (7998) > (7998) 100 > (7998) F > (7998) 11 > (7998) MyriaScreenII > (7998) http://myriascreen.com/ > (7998) c1(NC(=O)COc2cc(C)c(cc2)C)cc(C)cc(c1)C > (7998) N-(3,5-dimethylphenyl)-2-(3,4-dimethylphenoxy)acetamide > (7998) 3 > (7998) 4 > (7998) 3 > (7998) -4.74706840515137 > (7998) 4.85837507247925 > (7998) 2 > (7998) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 1.7300 1.2700 0.0000 C 0 0 0 0 0 0 0.8700 1.7700 0.0000 N 0 0 0 0 0 0 -0.0100 1.2700 0.0000 C 0 0 0 0 0 0 0.0000 0.2600 0.0000 O 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 O 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2600 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7600 0.0000 C 0 0 0 0 0 0 -0.8600 -1.2600 0.0000 C 0 0 0 0 0 0 -0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -2.7600 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7600 0.0000 C 0 0 0 0 0 0 2.5800 1.7700 0.0000 C 0 0 0 0 0 0 3.4500 1.2800 0.0000 C 0 0 0 0 0 0 3.4600 0.2800 0.0000 C 0 0 0 0 0 0 2.5900 -0.2300 0.0000 C 0 0 0 0 0 0 1.7300 0.2800 0.0000 C 0 0 0 0 0 0 2.6000 -1.2300 0.0000 C 0 0 0 0 0 0 2.5800 2.7600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 19 2 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 14 1 0 10 11 2 0 10 13 1 0 11 12 1 0 15 16 2 0 15 21 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 M END > (7999) ST073864 > (7999) C18H21NO2 > (7999) 283.370269775391 > (7999) > (7999) 100 > (7999) G > (7999) 11 > (7999) MyriaScreenII > (7999) http://myriascreen.com/ > (7999) c1(NC(=O)COc2cc(C)c(cc2)C)c(ccc(c1)C)C > (7999) N-(2,5-dimethylphenyl)-2-(3,4-dimethylphenoxy)acetamide > (7999) 3 > (7999) 4 > (7999) 3 > (7999) -4.74174928665161 > (7999) 4.84002065658569 > (7999) 2 > (7999) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.4400 1.7600 0.0000 C 0 0 0 0 0 0 0.4300 2.2600 0.0000 N 0 0 0 0 0 0 1.2900 1.7700 0.0000 C 0 0 0 0 0 0 1.3000 0.7600 0.0000 C 0 0 0 0 0 0 2.1600 0.2600 0.0000 C 0 0 0 0 0 0 3.0300 0.7700 0.0000 C 0 0 0 0 0 0 3.0200 1.7800 0.0000 C 0 0 0 0 0 0 2.1500 2.2600 0.0000 C 0 0 0 0 0 0 3.8900 0.2800 0.0000 C 0 0 0 0 0 0 3.9000 -0.7100 0.0000 C 0 0 0 0 0 0 -0.4300 0.7600 0.0000 O 0 0 0 0 0 0 -1.3000 2.2500 0.0000 C 0 0 0 0 0 0 -2.1600 1.7500 0.0000 O 0 0 0 0 0 0 -2.1600 0.7400 0.0000 C 0 0 0 0 0 0 -3.0300 0.2400 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7600 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2600 0.0000 C 0 0 0 0 0 0 -1.2900 -0.7600 0.0000 C 0 0 0 0 0 0 -1.2900 0.2400 0.0000 C 0 0 0 0 0 0 -2.1600 -2.2600 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 16 21 1 0 17 18 2 0 17 20 1 0 18 19 1 0 M END > (8000) ST073868 > (8000) C18H21NO2 > (8000) 283.370269775391 > (8000) > (8000) 100 > (8000) H > (8000) 11 > (8000) MyriaScreenII > (8000) http://myriascreen.com/ > (8000) C(Nc1ccc(cc1)CC)(=O)COc1cc(C)c(cc1)C > (8000) 2-(3,4-dimethylphenoxy)-N-(4-ethylphenyl)acetamide > (8000) 3 > (8000) 4 > (8000) 3 > (8000) -4.75226736068726 > (8000) 4.87461566925049 > (8000) 2 > (8000) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -3.0000 0.0000 N 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 N 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 Cl 0 0 0 0 0 0 1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 2 0 5 14 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 M END > (8001) R594520 > (8001) C12H17Cl2N3 > (8001) 274.192596435547 > (8001) > (8001) 101 > (8001) A > (8001) 2 > (8001) MyriaScreenII > (8001) http://myriascreen.com/ > (8001) c1(c(nc(c(c1N1CCN(CC1)C)Cl)C)C)Cl > (8001) 1-(3,5-dichloro-2,6-dimethyl(4-pyridyl))-4-methylpiperazine > (8001) 3 > (8001) 4 > (8001) 0 > (8001) -4.02690505981445 > (8001) 2.7437117099762 > (8001) 0 > (8001) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.4200 0.7200 0.0000 N 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 2.1700 0.0000 C 0 0 0 0 0 0 -0.4200 2.1700 0.0000 N 0 0 0 0 0 0 -0.4100 1.2100 0.0000 C 0 0 0 0 0 0 2.0900 0.7200 0.0000 C 0 0 0 0 0 0 2.9300 1.2100 0.0000 O 0 0 0 0 0 0 0.4200 -0.2400 0.0000 S 0 0 0 0 0 0 1.2500 -0.7300 0.0000 O 0 0 0 0 0 0 -0.4200 0.2400 0.0000 O 0 0 0 0 0 0 -0.4200 -0.7200 0.0000 C 0 0 0 0 0 0 -0.4200 -1.6900 0.0000 C 0 0 0 0 0 0 -1.2600 -2.1700 0.0000 C 0 0 0 0 0 0 -2.0900 -1.6900 0.0000 C 0 0 0 0 0 0 -2.0900 -0.7200 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -2.9300 -2.1700 0.0000 C 0 0 0 0 0 0 0.4200 -2.1700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 2 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 19 1 0 13 14 2 0 14 15 1 0 14 18 1 0 15 16 2 0 16 17 1 0 M END > (8002) R595365 > (8002) C13H14N2O3S > (8002) 278.331848144531 > (8002) > (8002) 101 > (8002) B > (8002) 2 > (8002) MyriaScreenII > (8002) http://myriascreen.com/ > (8002) n1(c(cnc1)C=O)S(=O)(=O)c1c(cc(cc1C)C)C > (8002) 1-[(2,4,6-trimethylphenyl)sulfonyl]imidazole-5-carbaldehyde > (8002) 5 > (8002) 4 > (8002) 1 > (8002) -3.85533261299133 > (8002) 2.0002326965332 > (8002) 3 > (8002) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -0.8200 -0.2400 0.0000 S 0 0 0 0 0 0 -1.6400 0.2400 0.0000 C 0 0 0 0 0 0 -1.6400 1.1900 0.0000 N 0 0 0 0 0 0 0.0000 1.1900 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 0.8200 -1.1900 0.0000 C 0 0 0 0 0 0 1.6400 -1.6600 0.0000 C 0 0 0 0 0 0 2.4700 -1.1900 0.0000 C 0 0 0 0 0 0 2.4700 -0.2400 0.0000 C 0 0 0 0 0 0 1.6400 0.2400 0.0000 C 0 0 0 0 0 0 0.8300 1.6600 0.0000 O 0 0 0 0 0 0 -2.4700 -0.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 13 2 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 2 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > (8003) R597481 > (8003) C9H11NO2S > (8003) 197.257873535156 > (8003) > (8003) 101 > (8003) C > (8003) 2 > (8003) MyriaScreenII > (8003) http://myriascreen.com/ > (8003) S\1C(NC(C1=C1/CCCCC1)=O)=O > (8003) 5-cyclohexylidene-1,3-thiazolidine-2,4-dione > (8003) 3 > (8003) 4 > (8003) 0 > (8003) -3.02484369277954 > (8003) 0.985396862030029 > (8003) 2 > (8003) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.6500 -0.9600 0.0000 S 0 0 0 0 0 0 -2.4800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.4800 0.4800 0.0000 N 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.9600 0.0000 O 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 N 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 1.6500 -0.9600 0.0000 C 0 0 0 0 0 0 2.4800 -0.4800 0.0000 C 0 0 0 0 0 0 2.4800 0.4800 0.0000 C 0 0 0 0 0 0 1.6500 0.9600 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 3.3100 0.9600 0.0000 Cl 0 0 0 0 0 0 -3.3100 -0.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 15 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 M END > (8004) R597783 > (8004) C9H7ClN2O2S > (8004) 242.685562133789 > (8004) > (8004) 101 > (8004) D > (8004) 2 > (8004) MyriaScreenII > (8004) http://myriascreen.com/ > (8004) S1C(NC(=O)C1Nc1ccc(cc1)Cl)=O > (8004) 5-[(4-chlorophenyl)amino]-1,3-thiazolidine-2,4-dione > (8004) 4 > (8004) 4 > (8004) 1 > (8004) -2.75618290901184 > (8004) -7.55894556641579E-02 > (8004) 2 > (8004) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.4200 -1.2100 0.0000 S 0 0 0 0 0 0 -1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.7300 0.0000 O 0 0 0 0 0 0 0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 1.2600 -1.2100 0.0000 N 0 0 0 0 0 0 2.1000 -0.7300 0.0000 C 0 0 0 0 0 0 2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 3.7700 -0.7300 0.0000 C 0 0 0 0 0 0 3.7700 0.2400 0.0000 C 0 0 0 0 0 0 2.9400 0.7300 0.0000 C 0 0 0 0 0 0 2.1000 0.2400 0.0000 C 0 0 0 0 0 0 1.2500 -2.1800 0.0000 C 0 0 0 0 0 0 -2.1000 0.7300 0.0000 C 0 0 0 0 0 0 -2.9400 0.2400 0.0000 C 0 0 0 0 0 0 -3.7700 0.7300 0.0000 C 0 0 0 0 0 0 -3.7700 1.7000 0.0000 C 0 0 0 0 0 0 -2.9400 2.1800 0.0000 C 0 0 0 0 0 0 -2.1000 1.7000 0.0000 C 0 0 0 0 0 0 -2.1000 -1.2100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 15 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 14 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (8005) R597848 > (8005) C16H14N2O2S > (8005) 298.365447998047 > (8005) > (8005) 101 > (8005) E > (8005) 2 > (8005) MyriaScreenII > (8005) http://myriascreen.com/ > (8005) S1C(N(C(=O)C1N(c1ccccc1)C)c1ccccc1)=O > (8005) 5-(methylphenylamino)-3-phenyl-1,3-thiazolidine-2,4-dione > (8005) 4 > (8005) 4 > (8005) 1 > (8005) -3.99011182785034 > (8005) 1.89160394668579 > (8005) 2 > (8005) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.0700 -0.2400 0.0000 S 0 0 0 0 0 0 -2.9000 0.2400 0.0000 C 0 0 0 0 0 0 -2.9000 1.2000 0.0000 N 0 0 0 0 0 0 -1.2400 1.2000 0.0000 C 0 0 0 0 0 0 -0.4100 1.6800 0.0000 O 0 0 0 0 0 0 -1.2500 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4100 0.2400 0.0000 N 0 0 0 0 0 0 1.2400 -0.2400 0.0000 C 0 0 0 0 0 0 1.2400 -1.2000 0.0000 C 0 0 0 0 0 0 2.0700 -1.6800 0.0000 C 0 0 0 0 0 0 2.9000 -1.2000 0.0000 C 0 0 0 0 0 0 2.9000 -0.2400 0.0000 C 0 0 0 0 0 0 2.0700 0.2400 0.0000 C 0 0 0 0 0 0 3.7300 -1.6800 0.0000 Cl 0 0 0 0 0 0 -3.7300 -0.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 M END > (8006) R597880 > (8006) C10H7ClN2O2S > (8006) 254.696563720703 > (8006) > (8006) 101 > (8006) F > (8006) 2 > (8006) MyriaScreenII > (8006) http://myriascreen.com/ > (8006) S\1C(NC(=O)C1=C c1ccc(cc1)Cl)=O > (8006) 5-{[(4-chlorophenyl)amino]methylene}-1,3-thiazolidine-2,4-dione > (8006) 4 > (8006) 4 > (8006) 0 > (8006) -2.93640184402466 > (8006) 0.281209081411362 > (8006) 2 > (8006) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.4900 -0.2400 0.0000 S 0 0 0 0 0 0 -3.3300 0.2400 0.0000 C 0 0 0 0 0 0 -3.3300 1.2000 0.0000 N 0 0 0 0 0 0 -1.6600 1.2000 0.0000 C 0 0 0 0 0 0 -0.8300 1.6800 0.0000 O 0 0 0 0 0 0 -1.6700 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -1.2000 0.0000 C 0 0 0 0 0 0 1.6600 -1.6800 0.0000 C 0 0 0 0 0 0 2.4900 -1.2000 0.0000 C 0 0 0 0 0 0 2.4900 -0.2400 0.0000 C 0 0 0 0 0 0 1.6600 0.2400 0.0000 C 0 0 0 0 0 0 3.3300 -1.6800 0.0000 O 0 0 0 0 0 0 4.1600 -1.2000 0.0000 C 0 0 0 0 0 0 -4.1600 -0.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 M END > (8007) R597899 > (8007) C11H10N2O3S > (8007) 250.278076171875 > (8007) > (8007) 101 > (8007) G > (8007) 2 > (8007) MyriaScreenII > (8007) http://myriascreen.com/ > (8007) S\1C(NC(=O)C1=C c1ccc(cc1)OC)=O > (8007) 5-{[(4-methoxyphenyl)amino]methylene}-1,3-thiazolidine-2,4-dione > (8007) 5 > (8007) 4 > (8007) 0 > (8007) -2.77133679389954 > (8007) -0.384233832359314 > (8007) 3 > (8007) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 29 0 0 0 0 0 0 0 0999 V2000 -0.4100 0.0000 0.0000 N 0 0 0 0 0 0 0.4100 0.4800 0.0000 C 0 0 0 0 0 0 1.2400 0.0000 0.0000 C 0 0 0 0 0 0 1.2400 -0.9500 0.0000 C 0 0 0 0 0 0 0.4100 -1.4300 0.0000 O 0 0 0 0 0 0 -0.4100 -0.9500 0.0000 C 0 0 0 0 0 0 -1.2400 -1.4300 0.0000 C 0 0 0 0 0 0 -2.0600 -0.9500 0.0000 C 0 0 0 0 0 0 -2.8900 -1.4300 0.0000 C 0 0 0 0 0 0 -2.8900 -2.3800 0.0000 C 0 0 0 0 0 0 -2.0600 -2.8600 0.0000 C 0 0 0 0 0 0 -1.2400 -2.3800 0.0000 C 0 0 0 0 0 0 2.0600 -1.4300 0.0000 C 0 0 0 0 0 0 2.8900 -0.9500 0.0000 C 0 0 0 0 0 0 2.8900 0.0000 0.0000 C 0 0 0 0 0 0 2.0600 0.4800 0.0000 C 0 0 0 0 0 0 3.7100 0.4800 0.0000 Br 0 0 0 0 0 0 0.4100 1.4300 0.0000 C 0 0 0 0 0 0 -1.2400 1.4300 0.0000 C 0 0 0 0 0 0 -1.2400 0.4800 0.0000 N 0 0 0 0 0 0 -2.0600 1.9000 0.0000 C 0 0 0 0 0 0 -2.8900 1.4300 0.0000 O 0 0 0 0 0 0 -3.7100 1.9000 0.0000 C 0 0 0 0 0 0 -3.7100 2.8600 0.0000 C 0 0 0 0 0 0 -2.0600 2.8600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 2 0 3 16 1 0 4 5 1 0 4 13 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 21 25 2 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (8008) R599603 > (8008) C20H21BrN2O2 > (8008) 401.303009033203 > (8008) > (8008) 101 > (8008) H > (8008) 2 > (8008) MyriaScreenII > (8008) http://myriascreen.com/ > (8008) N12C(c3c(OC2C2CCCCC2)ccc(c3)Br)CC(=N1)c1occc1 > (8008) 2-bromo-6-cyclohexyl-9-(2-furyl)-6H,10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazin e > (8008) 4 > (8008) 3 > (8008) 2 > (8008) -5.69079685211182 > (8008) 6.85829830169678 > (8008) 2 > (8008) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -0.8200 -0.4700 0.0000 S 0 0 0 0 0 0 -1.6500 0.0000 0.0000 C 0 0 0 0 0 0 -1.6500 0.9500 0.0000 C 0 0 0 0 0 0 0.0000 0.9500 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8200 -0.4800 0.0000 C 0 0 0 0 0 0 1.6500 0.0000 0.0000 C 0 0 0 0 0 0 2.4700 -0.4800 0.0000 C 0 0 0 0 0 0 2.4700 -1.4300 0.0000 C 0 0 0 0 0 0 3.2900 -1.9100 0.0000 C 0 0 0 0 0 0 4.1200 -1.4300 0.0000 C 0 0 0 0 0 0 4.1200 -0.4800 0.0000 C 0 0 0 0 0 0 3.2900 0.0000 0.0000 C 0 0 0 0 0 0 3.2900 0.9500 0.0000 Cl 0 0 0 0 0 0 4.9400 -1.9100 0.0000 O 0 0 0 0 0 0 4.9400 -2.8600 0.0000 C 0 0 0 0 0 0 3.2900 -2.8600 0.0000 O 0 0 0 0 0 0 0.8200 -1.4300 0.0000 C 0 0 0 0 0 0 -0.0100 -1.9000 0.0000 N 0 0 0 0 0 0 -2.4700 1.4300 0.0000 C 0 0 0 0 0 0 -3.2900 0.9500 0.0000 C 0 0 0 0 0 0 -4.1200 1.4300 0.0000 C 0 0 0 0 0 0 -4.1200 2.3800 0.0000 C 0 0 0 0 0 0 -3.2900 2.8600 0.0000 C 0 0 0 0 0 0 -2.4700 2.3800 0.0000 C 0 0 0 0 0 0 -4.9400 0.9500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 20 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 18 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 17 1 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 15 16 1 0 16 17 1 0 18 19 3 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 22 26 1 0 23 24 1 0 24 25 2 0 M END > (8009) R600326 > (8009) C19H10Cl2N2O2S > (8009) 401.272094726563 > (8009) > (8009) 101 > (8009) A > (8009) 3 > (8009) MyriaScreenII > (8009) http://myriascreen.com/ > (8009) s1cc(nc1/C(=C\c1cc2c(cc1Cl)OCO2)C#N)c1cc(ccc1)Cl > (8009) (2E)-3-(6-chloro(2H-benzo[3,4-d]1,3-dioxolen-5-yl))-2-[4-(3-chlorophenyl)(1,3- thiazol-2-yl)]prop-2-enenitrile > (8009) 4 > (8009) 4 > (8009) 3 > (8009) -5.14859676361084 > (8009) 4.95017957687378 > (8009) 2 > (8009) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.8400 -1.4600 0.0000 C 0 0 0 0 0 0 0.8400 -2.4300 0.0000 C 0 0 0 0 0 0 0.0000 -2.9100 0.0000 O 0 0 0 0 0 0 -0.8400 -2.4300 0.0000 C 0 0 0 0 0 0 -0.8400 -1.4600 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 1.9400 0.0000 C 0 0 0 0 0 0 0.8400 1.4600 0.0000 C 0 0 0 0 0 0 0.8400 0.4800 0.0000 S 0 0 0 0 0 0 1.6800 1.9400 0.0000 N 0 0 0 0 0 0 2.5200 1.4600 0.0000 O 0 0 0 0 0 0 1.6800 2.9100 0.0000 O 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 -2.5200 -1.4600 0.0000 C 0 0 0 0 0 0 -2.5200 -2.4300 0.0000 C 0 0 0 0 0 0 -1.6800 -2.9100 0.0000 C 0 0 0 0 0 0 -1.6800 0.0000 0.0000 O 0 0 0 0 0 0 1.6800 -2.9100 0.0000 N 0 0 0 0 0 0 1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 2.5200 -1.4600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 1 0 21 22 3 0 M CHG 2 12 1 13 -1 M END > (8010) R600482 > (8010) C14H11N3O4S > (8010) 317.325164794922 > (8010) > (8010) 101 > (8010) B > (8010) 3 > (8010) MyriaScreenII > (8010) http://myriascreen.com/ > (8010) C1(=C(OC2=C(C1c1ccc(s1)[N+]([O-])=O)C(CCC2)=O)N)C#N > (8010) 2-amino-4-(5-nitro(2-thienyl))-5-oxo-4H-6,7,8-trihydrochromene-3-carbonitrile > (8010) 7 > (8010) 4 > (8010) 1 > (8010) -3.62587213516235 > (8010) 1.48686707019806 > (8010) 4 > (8010) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.4800 0.0000 O 0 0 0 0 0 0 -2.0900 0.9700 0.0000 C 0 0 0 0 0 0 -2.0900 1.9300 0.0000 N 0 0 0 0 0 0 -0.4100 1.9300 0.0000 N 0 0 0 0 0 0 -0.4200 0.9700 0.0000 C 0 0 0 0 0 0 0.4100 0.4800 0.0000 S 0 0 0 0 0 0 0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 1.2500 -0.9700 0.0000 C 0 0 0 0 0 0 1.2500 -1.9300 0.0000 O 0 0 0 0 0 0 2.0900 -0.4800 0.0000 C 0 0 0 0 0 0 2.9200 -0.9700 0.0000 C 0 0 0 0 0 0 3.7600 -0.4800 0.0000 C 0 0 0 0 0 0 3.7600 0.4800 0.0000 N 0 0 0 0 0 0 2.9200 0.9600 0.0000 C 0 0 0 0 0 0 2.0900 0.4800 0.0000 C 0 0 0 0 0 0 -2.9200 0.4800 0.0000 C 0 0 0 0 0 0 -3.7600 0.9700 0.0000 C 0 0 0 0 0 0 -2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9200 1.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 16 18 1 0 16 19 1 0 M END > (8011) R601608 > (8011) C13H15N3O2S > (8011) 277.347106933594 > (8011) > (8011) 101 > (8011) C > (8011) 3 > (8011) MyriaScreenII > (8011) http://myriascreen.com/ > (8011) o1c(nnc1SCC(=O)c1ccncc1)C(C)(C)C > (8011) 2-[5-(tert-butyl)(1,3,4-oxadiazol-2-ylthio)]-1-(4-pyridyl)ethan-1-one > (8011) 5 > (8011) 4 > (8011) 3 > (8011) -3.69108748435974 > (8011) 1.49163091182709 > (8011) 2 > (8011) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -4.6300 -0.9700 0.0000 C 0 0 0 0 0 0 -4.6300 -1.9500 0.0000 C 0 0 0 0 0 0 -3.7900 -2.4300 0.0000 C 0 0 0 0 0 0 -2.9500 -1.9500 0.0000 C 0 0 0 0 0 0 -2.9500 -0.9700 0.0000 C 0 0 0 0 0 0 -3.7900 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1100 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 O 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 N 0 0 0 0 0 0 -2.1100 0.4900 0.0000 N 0 0 0 0 0 0 0.4200 -0.9700 0.0000 S 0 0 0 0 0 0 1.2600 -0.4900 0.0000 C 0 0 0 0 0 0 1.2600 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 0.9700 0.0000 O 0 0 0 0 0 0 2.1100 0.9700 0.0000 C 0 0 0 0 0 0 2.9500 0.4900 0.0000 C 0 0 0 0 0 0 3.7900 0.9700 0.0000 C 0 0 0 0 0 0 3.7900 1.9500 0.0000 C 0 0 0 0 0 0 2.9500 2.4300 0.0000 C 0 0 0 0 0 0 2.1100 1.9500 0.0000 C 0 0 0 0 0 0 4.6300 2.4300 0.0000 O 0 0 0 0 0 0 5.4800 1.9500 0.0000 C 0 0 0 0 0 0 -5.4800 -2.4300 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 24 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 M END > (8012) R601853 > (8012) C17H15FN2O3S > (8012) 346.382171630859 > (8012) > (8012) 101 > (8012) D > (8012) 3 > (8012) MyriaScreenII > (8012) http://myriascreen.com/ > (8012) c1c(ccc(c1)c1oc(nn1)SCC(O)c1ccc(cc1)OC)F > (8012) 2-[5-(4-fluorophenyl)(1,3,4-oxadiazol-2-ylthio)]-1-(4-methoxyphenyl)ethan-1-ol > (8012) 5 > (8012) 4 > (8012) 4 > (8012) -4.43956756591797 > (8012) 3.38870072364807 > (8012) 3 > (8012) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.8600 -0.2400 0.0000 N 0 0 0 0 0 0 -2.8600 -1.1800 0.0000 C 0 0 0 0 0 0 -2.0400 -1.6500 0.0000 N 0 0 0 0 0 0 -1.2200 -1.1800 0.0000 C 0 0 0 0 0 0 -1.2200 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0400 0.2400 0.0000 C 0 0 0 0 0 0 -2.0400 1.1800 0.0000 O 0 0 0 0 0 0 0.4100 -0.2400 0.0000 N 0 0 0 0 0 0 0.4100 -1.1800 0.0000 C 0 0 0 0 0 0 -0.4100 -1.6500 0.0000 N 0 0 0 0 0 0 1.2200 -1.6500 0.0000 Br 0 0 0 0 0 0 1.2200 0.2400 0.0000 C 0 0 0 0 0 0 1.2200 1.1800 0.0000 C 0 0 0 0 0 0 0.4100 1.6500 0.0000 O 0 0 0 0 0 0 2.0400 1.6500 0.0000 C 0 0 0 0 0 0 2.8600 1.1800 0.0000 S 0 0 0 0 0 0 3.6700 1.6500 0.0000 C 0 0 0 0 0 0 3.6700 2.5900 0.0000 C 0 0 0 0 0 0 2.0400 2.5900 0.0000 C 0 0 0 0 0 0 -2.0400 -2.5900 0.0000 C 0 0 0 0 0 0 -3.6700 -1.6500 0.0000 O 0 0 0 0 0 0 -3.6700 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (8013) R602566 > (8013) C13H11BrN4O3S > (8013) 383.225494384766 > (8013) > (8013) 101 > (8013) E > (8013) 3 > (8013) MyriaScreenII > (8013) http://myriascreen.com/ > (8013) n1(c(n(c2c(c1=O)n(c(n2)Br)CC(=O)c1sccc1)C)=O)C > (8013) 8-bromo-1,3-dimethyl-7-(2-oxo-2-(2-thienyl)ethyl)-1,3,7-trihydropurine-2,6-dio ne > (8013) 7 > (8013) 4 > (8013) 3 > (8013) -3.82466840744019 > (8013) 1.2187659740448 > (8013) 3 > (8013) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 21 0 0 0 0 0 0 0 0999 V2000 -3.2000 1.1600 0.0000 C 0 0 0 0 0 0 -3.2000 0.2300 0.0000 C 0 0 0 0 0 0 -2.4000 -0.2300 0.0000 C 0 0 0 0 0 0 -1.6000 0.2300 0.0000 C 0 0 0 0 0 0 -1.6000 1.1600 0.0000 C 0 0 0 0 0 0 -2.4000 1.6200 0.0000 C 0 0 0 0 0 0 -1.9400 0.5700 0.0000 C 0 0 0 0 0 0 0.0000 1.1600 0.0000 C 0 0 0 0 0 0 0.0000 0.2300 0.0000 N 0 0 0 0 0 0 -0.8000 -0.2300 0.0000 C 0 0 0 0 0 0 -0.8000 -1.1600 0.0000 O 0 0 0 0 0 0 0.8000 -0.2300 0.0000 C 0 0 0 0 0 0 0.8000 -1.1600 0.0000 N 0 0 0 0 0 0 1.6000 -1.6200 0.0000 O 0 0 0 0 0 0 2.4000 -1.1600 0.0000 C 0 0 0 0 0 0 2.4000 -0.2300 0.0000 C 0 0 0 0 0 0 3.2000 -1.6200 0.0000 C 0 0 0 0 0 0 0.8000 1.6200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 8 18 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > (8014) R603074 > (8014) C13H12N2O3 > (8014) 244.249954223633 > (8014) > (8014) 101 > (8014) F > (8014) 3 > (8014) MyriaScreenII > (8014) http://myriascreen.com/ > (8014) C1=CC2C3C(C1C2)C(N(C3=O)c1noc(c1)C)=O > (8014) 4-(5-methylisoxazol-3-yl)-4-azatricyclo[5.2.1.0<2,6>]dec-8-ene-3,5-dione > (8014) 5 > (8014) 4 > (8014) 0 > (8014) -3.8661470413208 > (8014) 2.77981972694397 > (8014) 3 > (8014) 0 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -3.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -3.7500 0.0000 O 0 0 0 0 0 0 0.4300 -3.2500 0.0000 C 0 0 0 0 0 0 0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 O 0 0 0 0 0 0 -3.0300 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 2.2500 0.0000 O 0 0 0 0 0 0 0.4300 2.7500 0.0000 C 0 0 0 0 0 0 1.3000 2.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 2.2500 0.0000 C 0 0 0 0 0 0 2.1700 2.7500 0.0000 C 0 0 0 0 0 0 2.1700 3.7500 0.0000 Cl 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 2.1700 -2.2500 0.0000 N 0 0 0 0 0 0 1.3000 -3.7500 0.0000 N 0 0 0 0 0 0 -2.1700 -3.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -3.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -2.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 30 1 0 2 3 1 0 2 27 1 0 3 4 1 0 4 5 2 0 4 26 1 0 5 6 1 0 5 24 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 24 25 3 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 M END > (8015) R603228 > (8015) C24H21ClN2O4 > (8015) 436.89453125 > (8015) > (8015) 101 > (8015) G > (8015) 3 > (8015) MyriaScreenII > (8015) http://myriascreen.com/ > (8015) C12=C(OC(=C(C1c1ccc(c(c1)OC)OCc1ccccc1Cl)C#N)N)CCCC2=O > (8015) 2-amino-4-{4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl}-5-oxo-4H-6,7,8-trihydr ochromene-3-carbonitrile > (8015) 6 > (8015) 4 > (8015) 5 > (8015) -5.23421907424927 > (8015) 4.64983129501343 > (8015) 4 > (8015) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.1300 1.9500 0.0000 C 0 0 0 0 0 0 -2.1100 0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 0.4900 0.0000 N 0 0 0 0 0 0 -0.4200 0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 1.9500 0.0000 C 0 0 0 0 0 0 0.4200 2.4300 0.0000 C 0 0 0 0 0 0 1.2600 1.9500 0.0000 C 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 1.2600 -0.9700 0.0000 N 0 0 0 0 0 0 2.1100 -0.4900 0.0000 C 0 0 0 0 0 0 2.9500 -0.9700 0.0000 C 0 0 0 0 0 0 2.9500 -1.9500 0.0000 C 0 0 0 0 0 0 2.1100 -2.4300 0.0000 C 0 0 0 0 0 0 1.2600 -1.9500 0.0000 C 0 0 0 0 0 0 3.7900 -2.4300 0.0000 C 0 0 0 0 0 0 -0.4200 -1.9500 0.0000 O 0 0 0 0 0 0 -2.9500 0.4900 0.0000 C 0 0 0 0 0 0 -3.7900 0.9700 0.0000 C 0 0 0 0 0 0 -3.7900 1.9500 0.0000 C 0 0 0 0 0 0 -2.9500 2.4300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 11 20 1 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 19 1 0 17 18 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (8016) R604089 > (8016) C21H26N2O > (8016) 322.450317382813 > (8016) > (8016) 101 > (8016) H > (8016) 3 > (8016) MyriaScreenII > (8016) http://myriascreen.com/ > (8016) c12c(n(c3c2cccc3)CC(CN2CCC(CC2)C)O)cccc1 > (8016) 1-carbazol-9-yl-3-(4-methylpiperidyl)propan-2-ol > (8016) 3 > (8016) 4 > (8016) 3 > (8016) -5.47851467132568 > (8016) 5.99970388412476 > (8016) 1 > (8016) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -0.8500 0.9800 0.0000 C 0 0 0 0 0 0 -0.8500 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.8500 0.0000 0.0000 C 0 0 0 0 0 0 0.8500 0.9800 0.0000 C 0 0 0 0 0 0 1.6900 1.4600 0.0000 C 0 0 0 0 0 0 2.5400 0.9800 0.0000 C 0 0 0 0 0 0 2.5400 0.0000 0.0000 C 0 0 0 0 0 0 1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 3.3800 -0.4900 0.0000 S 0 0 0 0 0 0 4.2300 0.0000 0.0000 N 0 0 0 0 0 0 5.0700 -0.4900 0.0000 C 0 0 0 0 0 0 5.9200 0.0000 0.0000 C 0 0 0 0 0 0 5.0700 -1.4600 0.0000 O 0 0 0 0 0 0 3.3800 -1.4600 0.0000 O 0 0 0 0 0 0 3.3800 0.4900 0.0000 O 0 0 0 0 0 0 0.0000 -1.4600 0.0000 O 0 0 0 0 0 0 -1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 0.0000 0.0000 C 0 0 0 0 0 0 -2.5400 0.9800 0.0000 C 0 0 0 0 0 0 -1.6900 1.4600 0.0000 C 0 0 0 0 0 0 -3.3800 -0.4900 0.0000 S 0 0 0 0 0 0 -4.2300 0.0000 0.0000 N 0 0 0 0 0 0 -5.0700 -0.4900 0.0000 C 0 0 0 0 0 0 -5.9200 0.0000 0.0000 C 0 0 0 0 0 0 -5.0700 -1.4600 0.0000 O 0 0 0 0 0 0 -3.3800 -1.4600 0.0000 O 0 0 0 0 0 0 -3.3800 0.4900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 17 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 15 2 0 10 16 2 0 11 12 1 0 12 13 1 0 12 14 2 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 22 27 2 0 22 28 2 0 23 24 1 0 24 25 1 0 24 26 2 0 M END > (8017) R604232 > (8017) C17H14N2O7S2 > (8017) 422.439453125 > (8017) > (8017) 101 > (8017) A > (8017) 4 > (8017) MyriaScreenII > (8017) http://myriascreen.com/ > (8017) c12c(C(c3c2ccc(c3)S(NC(C)=O)(=O)=O)=O)cc(cc1)S(NC(C)=O)(=O)=O > (8017) N-({7-[(acetylamino)sulfonyl]-9-oxofluoren-2-yl}sulfonyl)acetamide > (8017) 9 > (8017) 4 > (8017) 2 > (8017) -3.18757438659668 > (8017) -1.62581992149353 > (8017) 7 > (8017) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.6900 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 2.5300 -1.6900 0.0000 C 0 0 0 0 0 0 0.8400 -2.6700 0.0000 O 0 0 0 0 0 0 1.6900 -3.1600 0.0000 C 0 0 0 0 0 0 2.5300 -2.6700 0.0000 C 0 0 0 0 0 0 3.3700 -3.1600 0.0000 C 0 0 0 0 0 0 3.3700 -4.1300 0.0000 C 0 0 0 0 0 0 2.5300 -4.6200 0.0000 C 0 0 0 0 0 0 1.6900 -4.1300 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 1.2200 0.0000 C 0 0 0 0 0 0 -1.6800 1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 1.2200 0.0000 C 0 0 0 0 0 0 -2.5300 0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3700 1.7000 0.0000 O 0 0 0 0 0 0 -4.2100 1.2200 0.0000 C 0 0 0 0 0 0 -5.0500 1.7000 0.0000 C 0 0 0 0 0 0 -4.2100 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 14 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 14 19 2 0 15 16 2 0 15 24 1 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 1 0 21 22 1 0 21 23 1 0 M END > (8018) R604550 > (8018) C19H20N2O3 > (8018) 324.379486083984 > (8018) > (8018) 101 > (8018) B > (8018) 4 > (8018) MyriaScreenII > (8018) http://myriascreen.com/ > (8018) [nH]1nc(c(c1C)Oc1ccccc1)c1c(cc(cc1)OC(C)C)O > (8018) 5-(methylethoxy)-2-(5-methyl-4-phenoxypyrazol-3-yl)phenol > (8018) 5 > (8018) 4 > (8018) 5 > (8018) -4.73268747329712 > (8018) 4.88609266281128 > (8018) 3 > (8018) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 -1.9400 0.0000 O 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 N 0 0 0 0 0 0 -0.8400 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 N 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 1.6800 0.9700 0.0000 S 0 0 0 0 0 0 1.6800 1.9400 0.0000 O 0 0 0 0 0 0 1.6800 0.0000 0.0000 O 0 0 0 0 0 0 2.5200 0.4900 0.0000 C 0 0 0 0 0 0 3.3600 0.9700 0.0000 C 0 0 0 0 0 0 4.2000 0.4900 0.0000 C 0 0 0 0 0 0 4.2000 -0.4900 0.0000 C 0 0 0 0 0 0 3.3600 -0.9700 0.0000 C 0 0 0 0 0 0 2.5200 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5200 -0.4900 0.0000 C 0 0 0 0 0 0 -3.3600 -0.9700 0.0000 O 0 0 0 0 0 0 -4.2000 -0.4900 0.0000 C 0 0 0 0 0 0 -4.2000 0.4900 0.0000 C 0 0 0 0 0 0 -2.5200 0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 18 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 9 1 0 7 8 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (8019) R605050 > (8019) C15H16N2O4S > (8019) 320.369110107422 > (8019) > (8019) 101 > (8019) C > (8019) 4 > (8019) MyriaScreenII > (8019) http://myriascreen.com/ > (8019) C(=O)(N1CCN(CC1)S(=O)(=O)c1ccccc1)c1occc1 > (8019) 2-furyl 4-(phenylsulfonyl)piperazinyl ketone > (8019) 6 > (8019) 4 > (8019) 1 > (8019) -3.86068391799927 > (8019) 1.43642497062683 > (8019) 4 > (8019) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.0000 0.8700 0.0000 N 0 0 0 0 0 0 -0.5000 1.7300 0.0000 C 0 0 0 0 0 0 0.5000 1.7300 0.0000 C 0 0 0 0 0 0 1.0000 0.8700 0.0000 N 0 0 0 0 0 0 0.5000 0.0000 0.0000 C 0 0 0 0 0 0 -0.5000 0.0000 0.0000 C 0 0 0 0 0 0 2.0000 0.8700 0.0000 S 0 0 0 0 0 0 2.5000 1.7300 0.0000 O 0 0 0 0 0 0 1.5000 0.0000 0.0000 O 0 0 0 0 0 0 2.5000 0.0000 0.0000 C 0 0 0 0 0 0 2.0000 -0.8700 0.0000 C 0 0 0 0 0 0 2.5000 -1.7300 0.0000 C 0 0 0 0 0 0 3.5000 -1.7300 0.0000 C 0 0 0 0 0 0 4.0000 -0.8700 0.0000 C 0 0 0 0 0 0 3.5000 0.0000 0.0000 C 0 0 0 0 0 0 -2.0000 0.8700 0.0000 C 0 0 0 0 0 0 -2.5000 1.7300 0.0000 C 0 0 0 0 0 0 -3.5000 1.7300 0.0000 C 0 0 0 0 0 0 -4.0000 0.8700 0.0000 C 0 0 0 0 0 0 -3.5000 0.0000 0.0000 C 0 0 0 0 0 0 -2.5000 0.0000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 16 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (8020) R605093 > (8020) C15H17N3O2S > (8020) 303.385009765625 > (8020) > (8020) 101 > (8020) D > (8020) 4 > (8020) MyriaScreenII > (8020) http://myriascreen.com/ > (8020) N1(CCN(CC1)S(=O)(=O)c1ccccc1)c1ccccn1 > (8020) 4-(phenylsulfonyl)-1-(2-pyridyl)piperazine > (8020) 5 > (8020) 4 > (8020) 0 > (8020) -4.14575672149658 > (8020) 2.3578634262085 > (8020) 2 > (8020) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.2600 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 2.1800 0.0000 N 0 0 0 0 0 0 2.0900 2.1800 0.0000 N 0 0 0 0 0 0 2.0900 1.2100 0.0000 C 0 0 0 0 0 0 2.9300 0.7300 0.0000 S 0 0 0 0 0 0 -0.4200 0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -2.0900 0.7300 0.0000 C 0 0 0 0 0 0 -2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9300 -0.7300 0.0000 Cl 0 0 0 0 0 0 -1.2600 2.1800 0.0000 Cl 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 0.4200 -1.6900 0.0000 C 0 0 0 0 0 0 1.2600 -2.1800 0.0000 C 0 0 0 0 0 0 2.1000 -1.6900 0.0000 C 0 0 0 0 0 0 2.1000 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (8021) R605379 > (8021) C14H15Cl2N3S > (8021) 328.264709472656 > (8021) > (8021) 101 > (8021) E > (8021) 4 > (8021) MyriaScreenII > (8021) http://myriascreen.com/ > (8021) n1(c(nnc1S)c1c(cc(cc1)Cl)Cl)C1CCCCC1 > (8021) 5-(2,4-dichlorophenyl)-4-cyclohexyl-1,2,4-triazole-3-thiol > (8021) 3 > (8021) 4 > (8021) 3 > (8021) -4.97096538543701 > (8021) 5.33414840698242 > (8021) 0 > (8021) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.6900 0.7300 0.0000 N 0 0 0 0 0 0 0.8500 1.2200 0.0000 C 0 0 0 0 0 0 0.8500 2.1900 0.0000 N 0 0 0 0 0 0 2.5200 2.1900 0.0000 N 0 0 0 0 0 0 2.5200 1.2200 0.0000 C 0 0 0 0 0 0 3.3700 0.7300 0.0000 S 0 0 0 0 0 0 0.0000 0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 1.2200 0.0000 C 0 0 0 0 0 0 -1.6800 0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -1.7000 0.0000 O 0 0 0 0 0 0 -1.6800 -2.1900 0.0000 C 0 0 0 0 0 0 -2.5300 -0.7300 0.0000 O 0 0 0 0 0 0 -3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 1.2200 0.0000 O 0 0 0 0 0 0 -3.3700 0.7300 0.0000 C 0 0 0 0 0 0 1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 2.5300 -0.7300 0.0000 C 0 0 0 0 0 0 2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 1.6900 -2.1900 0.0000 C 0 0 0 0 0 0 0.8500 -1.7000 0.0000 C 0 0 0 0 0 0 0.8500 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 17 1 0 10 11 1 0 10 15 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 16 1 0 17 18 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (8022) R605387 > (8022) C17H23N3O3S > (8022) 349.454040527344 > (8022) > (8022) 101 > (8022) F > (8022) 4 > (8022) MyriaScreenII > (8022) http://myriascreen.com/ > (8022) n1(c(nnc1S)c1cc(c(c(c1)OC)OC)OC)C1CCCCC1 > (8022) 4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-thiol > (8022) 6 > (8022) 4 > (8022) 4 > (8022) -4.72692537307739 > (8022) 3.97642087936401 > (8022) 3 > (8022) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 2.0900 0.0000 0.0000 N 0 0 0 0 0 0 1.2500 0.4800 0.0000 C 0 0 0 0 0 0 1.2500 1.4500 0.0000 N 0 0 0 0 0 0 2.9200 1.4500 0.0000 N 0 0 0 0 0 0 2.9200 0.4800 0.0000 C 0 0 0 0 0 0 3.7500 0.0000 0.0000 S 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -0.4100 0.4800 0.0000 O 0 0 0 0 0 0 -1.2500 0.0000 0.0000 C 0 0 0 0 0 0 -2.0800 0.4800 0.0000 C 0 0 0 0 0 0 -2.9200 0.0000 0.0000 C 0 0 0 0 0 0 -2.9200 -0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 -1.4500 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 -3.7500 -1.4500 0.0000 Cl 0 0 0 0 0 0 -2.0800 1.4500 0.0000 Cl 0 0 0 0 0 0 2.0900 -0.9600 0.0000 C 0 0 0 0 0 0 2.9200 -1.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 16 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 17 18 1 0 M END > (8023) R605409 > (8023) C11H11Cl2N3OS > (8023) 304.199371337891 > (8023) > (8023) 101 > (8023) G > (8023) 4 > (8023) MyriaScreenII > (8023) http://myriascreen.com/ > (8023) n1(c(nnc1S)COc1c(cc(cc1)Cl)Cl)CC > (8023) 5-[(2,4-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole-3-thiol > (8023) 4 > (8023) 4 > (8023) 5 > (8023) -4.27345371246338 > (8023) 3.60810804367065 > (8023) 1 > (8023) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 2.1100 1.4600 0.0000 N 0 0 0 0 0 0 1.2700 1.9500 0.0000 C 0 0 0 0 0 0 1.2700 2.9200 0.0000 N 0 0 0 0 0 0 2.9500 2.9200 0.0000 N 0 0 0 0 0 0 2.9500 1.9500 0.0000 C 0 0 0 0 0 0 3.7900 1.4600 0.0000 S 0 0 0 0 0 0 0.4200 1.4600 0.0000 C 0 0 0 0 0 0 -0.4200 1.9500 0.0000 O 0 0 0 0 0 0 -1.2600 1.4600 0.0000 C 0 0 0 0 0 0 -2.1000 1.9500 0.0000 C 0 0 0 0 0 0 -2.9500 1.4600 0.0000 C 0 0 0 0 0 0 -2.9500 0.4900 0.0000 C 0 0 0 0 0 0 -2.1000 0.0000 0.0000 C 0 0 0 0 0 0 -1.2600 0.4900 0.0000 C 0 0 0 0 0 0 -3.7900 0.0000 0.0000 Cl 0 0 0 0 0 0 -2.1000 2.9200 0.0000 Cl 0 0 0 0 0 0 2.1100 0.4900 0.0000 C 0 0 0 0 0 0 2.9500 0.0000 0.0000 C 0 0 0 0 0 0 2.9500 -0.9700 0.0000 C 0 0 0 0 0 0 2.1100 -1.4600 0.0000 C 0 0 0 0 0 0 1.2700 -0.9700 0.0000 C 0 0 0 0 0 0 1.2700 0.0000 0.0000 C 0 0 0 0 0 0 2.1100 -2.4300 0.0000 O 0 0 0 0 0 0 2.9500 -2.9200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 16 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 M END > (8024) R605425 > (8024) C16H13Cl2N3O2S > (8024) 382.269653320313 > (8024) > (8024) 101 > (8024) H > (8024) 4 > (8024) MyriaScreenII > (8024) http://myriascreen.com/ > (8024) n1(c(nnc1S)COc1c(cc(cc1)Cl)Cl)c1ccc(cc1)OC > (8024) 5-[(2,4-dichlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazole-3-thiol > (8024) 5 > (8024) 4 > (8024) 4 > (8024) -4.9446325302124 > (8024) 4.59214973449707 > (8024) 2 > (8024) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.4200 0.7200 0.0000 N 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 2.1800 0.0000 N 0 0 0 0 0 0 1.2500 2.1800 0.0000 N 0 0 0 0 0 0 1.2500 1.2100 0.0000 C 0 0 0 0 0 0 2.0900 0.7200 0.0000 S 0 0 0 0 0 0 -1.2600 0.7200 0.0000 C 0 0 0 0 0 0 -2.0900 1.2100 0.0000 C 0 0 0 0 0 0 -2.9300 0.7200 0.0000 C 0 0 0 0 0 0 -2.9300 -0.2400 0.0000 N 0 0 0 0 0 0 -2.0900 -0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -0.7200 0.0000 C 0 0 0 0 0 0 1.2600 -1.6900 0.0000 C 0 0 0 0 0 0 2.0900 -2.1800 0.0000 C 0 0 0 0 0 0 2.9300 -1.6900 0.0000 C 0 0 0 0 0 0 2.9300 -0.7200 0.0000 C 0 0 0 0 0 0 2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (8025) R605506 > (8025) C14H12N4S > (8025) 268.342254638672 > (8025) > (8025) 101 > (8025) A > (8025) 5 > (8025) MyriaScreenII > (8025) http://myriascreen.com/ > (8025) n1(c(nnc1S)c1ccncc1)Cc1ccccc1 > (8025) 4-benzyl-5-(4-pyridyl)-1,2,4-triazole-3-thiol > (8025) 4 > (8025) 4 > (8025) 2 > (8025) -3.92586088180542 > (8025) 2.25122833251953 > (8025) 0 > (8025) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 0.8300 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 1.4300 0.0000 N 0 0 0 0 0 0 1.6500 1.4300 0.0000 N 0 0 0 0 0 0 1.6500 0.4800 0.0000 C 0 0 0 0 0 0 2.4800 0.0000 0.0000 S 0 0 0 0 0 0 -0.8200 0.0000 0.0000 C 0 0 0 0 0 0 -1.6500 0.4800 0.0000 C 0 0 0 0 0 0 -2.4800 0.0000 0.0000 C 0 0 0 0 0 0 -2.4800 -0.9500 0.0000 C 0 0 0 0 0 0 -1.6500 -1.4300 0.0000 C 0 0 0 0 0 0 -0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 -1.6500 1.4300 0.0000 Br 0 0 0 0 0 0 0.8300 -0.9500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 13 1 0 9 10 2 0 10 11 1 0 11 12 2 0 M END > (8026) R605611 > (8026) C8H7BrN4S > (8026) 271.140533447266 > (8026) > (8026) 101 > (8026) B > (8026) 5 > (8026) MyriaScreenII > (8026) http://myriascreen.com/ > (8026) n1(c(nnc1S)c1c(cccc1)Br)N > (8026) 4-amino-5-(2-bromophenyl)-1,2,4-triazole-3-thiol > (8026) 4 > (8026) 4 > (8026) 2 > (8026) -3.55416536331177 > (8026) 2.58293056488037 > (8026) 0 > (8026) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 1.6800 1.2100 0.0000 N 0 0 0 0 0 0 0.8400 1.7000 0.0000 C 0 0 0 0 0 0 0.8400 2.6700 0.0000 N 0 0 0 0 0 0 2.5200 2.6700 0.0000 N 0 0 0 0 0 0 2.5200 1.7000 0.0000 C 0 0 0 0 0 0 3.3600 1.2100 0.0000 S 0 0 0 0 0 0 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 -0.2400 0.0000 O 0 0 0 0 0 0 -2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -2.6700 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (8027) R605700 > (8027) C15H12ClN3OS > (8027) 317.798614501953 > (8027) > (8027) 101 > (8027) C > (8027) 5 > (8027) MyriaScreenII > (8027) http://myriascreen.com/ > (8027) n1(c(nnc1S)c1ccc(cc1)OC)c1ccc(cc1)Cl > (8027) 4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazole-3-thiol > (8027) 4 > (8027) 4 > (8027) 1 > (8027) -4.6042160987854 > (8027) 4.10972785949707 > (8027) 1 > (8027) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.8100 -0.9400 0.0000 S 0 0 0 0 0 0 -1.6300 -0.4700 0.0000 C 0 0 0 0 0 0 -1.6300 0.4700 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 N 0 0 0 0 0 0 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 0.8100 -0.9400 0.0000 C 0 0 0 0 0 0 1.6300 -0.4700 0.0000 C 0 0 0 0 0 0 2.4500 -0.9500 0.0000 C 0 0 0 0 0 0 2.4500 -1.8900 0.0000 C 0 0 0 0 0 0 4.0800 -1.8900 0.0000 C 0 0 0 0 0 0 4.0800 -0.9500 0.0000 C 0 0 0 0 0 0 3.2600 -0.4800 0.0000 O 0 0 0 0 0 0 4.9000 -0.4800 0.0000 C 0 0 0 0 0 0 0.8100 -1.8900 0.0000 C 0 0 0 0 0 0 -0.0100 -2.3600 0.0000 N 0 0 0 0 0 0 -2.4500 0.9400 0.0000 C 0 0 0 0 0 0 -2.4500 1.8900 0.0000 C 0 0 0 0 0 0 -3.2600 2.3600 0.0000 C 0 0 0 0 0 0 -4.0800 1.8900 0.0000 C 0 0 0 0 0 0 -4.0800 0.9400 0.0000 C 0 0 0 0 0 0 -3.2600 0.4700 0.0000 C 0 0 0 0 0 0 -4.9000 2.3600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 16 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 14 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 14 15 3 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (8028) R605883 > (8028) C17H11ClN2OS > (8028) 326.805908203125 > (8028) > (8028) 101 > (8028) D > (8028) 5 > (8028) MyriaScreenII > (8028) http://myriascreen.com/ > (8028) s1cc(nc1/C(=C\c1ccc(o1)C)C#N)c1ccc(cc1)Cl > (8028) (2E)-2-[4-(4-chlorophenyl)(1,3-thiazol-2-yl)]-3-(5-methyl(2-furyl))prop-2-enen itrile > (8028) 3 > (8028) 4 > (8028) 2 > (8028) -4.93379926681519 > (8028) 4.97515535354614 > (8028) 1 > (8028) 0 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -0.8500 0.9800 0.0000 C 0 0 0 0 0 0 -0.8500 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.8500 0.0000 0.0000 C 0 0 0 0 0 0 0.8500 0.9800 0.0000 C 0 0 0 0 0 0 1.7000 1.4700 0.0000 C 0 0 0 0 0 0 2.5500 0.9800 0.0000 C 0 0 0 0 0 0 2.5500 0.0000 0.0000 C 0 0 0 0 0 0 1.7000 -0.4900 0.0000 C 0 0 0 0 0 0 3.4000 -0.4900 0.0000 S 0 0 0 0 0 0 4.2500 0.0000 0.0000 N 0 0 0 0 0 0 4.2500 0.9800 0.0000 C 0 0 0 0 0 0 5.1000 1.4700 0.0000 C 0 0 0 0 0 0 5.9400 0.9800 0.0000 C 0 0 0 0 0 0 5.9400 0.0000 0.0000 C 0 0 0 0 0 0 5.1000 -0.4900 0.0000 C 0 0 0 0 0 0 6.7900 1.4700 0.0000 C 0 0 0 0 0 0 3.4000 -1.4700 0.0000 O 0 0 0 0 0 0 3.4000 0.4900 0.0000 O 0 0 0 0 0 0 -1.7000 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5500 0.0000 0.0000 C 0 0 0 0 0 0 -2.5500 0.9800 0.0000 C 0 0 0 0 0 0 -1.7000 1.4700 0.0000 C 0 0 0 0 0 0 -3.4000 -0.4900 0.0000 S 0 0 0 0 0 0 -4.2500 0.0000 0.0000 N 0 0 0 0 0 0 -5.1000 -0.4900 0.0000 C 0 0 0 0 0 0 -5.9400 0.0000 0.0000 C 0 0 0 0 0 0 -5.9400 0.9800 0.0000 C 0 0 0 0 0 0 -5.1000 1.4700 0.0000 C 0 0 0 0 0 0 -4.2500 0.9800 0.0000 C 0 0 0 0 0 0 -6.7900 1.4700 0.0000 C 0 0 0 0 0 0 -3.4000 -1.4700 0.0000 O 0 0 0 0 0 0 -3.4000 0.4900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 18 2 0 10 19 2 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 1 0 24 32 2 0 24 33 2 0 25 26 1 0 25 30 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 31 1 0 29 30 1 0 M END > (8029) R605980 > (8029) C25H32N2O4S2 > (8029) 488.672149658203 > (8029) > (8029) 101 > (8029) E > (8029) 5 > (8029) MyriaScreenII > (8029) http://myriascreen.com/ > (8029) c12c(Cc3c2ccc(c3)S(N2CCC(CC2)C)(=O)=O)cc(cc1)S(N1CCC(CC1)C)(=O)=O > (8029) 4-methyl-1-({7-[(4-methylpiperidyl)sulfonyl]fluoren-2-yl}sulfonyl)piperidine > (8029) 6 > (8029) 3 > (8029) 2 > (8029) -6.20292377471924 > (8029) 6.23926496505737 > (8029) 4 > (8029) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.2600 -0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.7000 0.0000 C 0 0 0 0 0 0 1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 2.1000 -1.6900 0.0000 C 0 0 0 0 0 0 0.4200 -2.6700 0.0000 O 0 0 0 0 0 0 1.2600 -3.1600 0.0000 C 0 0 0 0 0 0 2.1100 -2.6700 0.0000 C 0 0 0 0 0 0 2.9500 -3.1600 0.0000 C 0 0 0 0 0 0 2.9500 -4.1300 0.0000 C 0 0 0 0 0 0 2.1100 -4.6200 0.0000 C 0 0 0 0 0 0 1.2700 -4.1300 0.0000 C 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 1.2200 0.0000 C 0 0 0 0 0 0 -2.1100 1.7000 0.0000 C 0 0 0 0 0 0 -2.9500 1.2200 0.0000 C 0 0 0 0 0 0 -2.9500 0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7900 1.7000 0.0000 O 0 0 0 0 0 0 -4.6300 1.2200 0.0000 C 0 0 0 0 0 0 -4.6300 0.2400 0.0000 C 0 0 0 0 0 0 -3.7900 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 1.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 14 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 14 19 2 0 15 16 2 0 15 24 1 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (8030) R606278 > (8030) C19H20N2O3 > (8030) 324.379486083984 > (8030) > (8030) 101 > (8030) F > (8030) 5 > (8030) MyriaScreenII > (8030) http://myriascreen.com/ > (8030) [nH]1nc(c(c1C)Oc1ccccc1)c1c(cc(cc1)OCCC)O > (8030) 2-(5-methyl-4-phenoxypyrazol-3-yl)-5-propoxyphenol > (8030) 5 > (8030) 4 > (8030) 6 > (8030) -4.75798988342285 > (8030) 4.97365617752075 > (8030) 3 > (8030) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 2.6000 0.5000 0.0000 O 0 0 0 0 0 0 2.6000 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 3.0000 0.0000 C 0 0 0 0 0 0 2.6000 3.5000 0.0000 C 0 0 0 0 0 0 3.4600 3.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 O 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.5000 0.0000 C 0 0 0 0 0 0 -5.2000 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 2 0 17 18 1 0 17 21 1 0 18 19 2 0 19 20 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (8031) R606294 > (8031) C20H20O4 > (8031) 324.376403808594 > (8031) > (8031) 101 > (8031) G > (8031) 5 > (8031) MyriaScreenII > (8031) http://myriascreen.com/ > (8031) c12c(oc(c(c1=O)Oc1ccccc1)C)cc(cc2C)OCCC > (8031) 2,5-dimethyl-3-phenoxy-7-propoxychromen-4-one > (8031) 4 > (8031) 4 > (8031) 4 > (8031) -4.86600017547607 > (8031) 4.52945899963379 > (8031) 4 > (8031) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.9700 -1.5900 0.0000 N 0 0 0 0 0 0 -2.7600 -1.1400 0.0000 C 0 0 0 0 0 0 -2.7600 -0.2300 0.0000 N 0 0 0 0 0 0 -1.1800 -0.2300 0.0000 C 0 0 0 0 0 0 -1.1900 -1.1400 0.0000 N 0 0 0 0 0 0 -0.3900 0.2300 0.0000 C 0 0 0 0 0 0 0.3900 -0.2300 0.0000 C 0 0 0 0 0 0 1.1800 0.2300 0.0000 C 0 0 0 0 0 0 2.7600 0.2300 0.0000 N 0 0 0 0 0 0 2.7600 1.1400 0.0000 C 0 0 0 0 0 0 1.9700 1.5900 0.0000 N 0 0 0 0 0 0 1.1800 1.1400 0.0000 N 0 0 0 0 0 0 3.5500 1.5900 0.0000 N 0 0 0 0 0 0 -3.5500 -1.5900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 1 0 M END > (8032) R606464 > (8032) C6H10N8 > (8032) 194.199325561523 > (8032) > (8032) 101 > (8032) H > (8032) 5 > (8032) MyriaScreenII > (8032) http://myriascreen.com/ > (8032) [nH]1c(nc(n1)CCc1n[nH]c(n1)N)N > (8032) 3-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-ylamine > (8032) 8 > (8032) 3 > (8032) 3 > (8032) -2.09776306152344 > (8032) -0.710794270038605 > (8032) 0 > (8032) 6 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -3.9000 2.0000 0.0000 C 0 0 0 0 0 0 -3.9000 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 N 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 N 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 N 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.5000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 Cl 0 0 0 0 0 0 -0.4300 2.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 N 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 18 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (8033) R607037 > (8033) C17H13ClN4O > (8033) 324.769287109375 > (8033) > (8033) 101 > (8033) A > (8033) 6 > (8033) MyriaScreenII > (8033) http://myriascreen.com/ > (8033) c1cnc(cc1)N(C(Nc1cc(ccc1)Cl)=O)c1ncccc1 > (8033) [(3-chlorophenyl)amino]-N,N-di(2-pyridyl)carboxamide > (8033) 5 > (8033) 4 > (8033) 0 > (8033) -4.28120422363281 > (8033) 2.79003977775574 > (8033) 1 > (8033) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 S 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 N 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 N 0 0 0 0 0 0 1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 1.5000 0.0000 O 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 2 0 11 12 1 0 13 14 1 0 14 15 3 0 M END > (8034) R607142 > (8034) C11H10FN3OS > (8034) 251.284423828125 > (8034) > (8034) 101 > (8034) B > (8034) 6 > (8034) MyriaScreenII > (8034) http://myriascreen.com/ > (8034) c1c(ccc(c1)C(CS\C(NC)=N/C#N)=O)F > (8034) (2Z)-3-[2-(4-fluorophenyl)-2-oxoethylthio]-3-(methylamino)-2-azaprop-2-enenitr ile > (8034) 4 > (8034) 4 > (8034) 3 > (8034) -3.68663001060486 > (8034) 2.4303925037384 > (8034) 1 > (8034) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 3.0300 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.7500 0.0000 O 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 2.2500 0.0000 O 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 O 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -2.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -1.7500 0.0000 C 0 0 0 0 0 0 -4.7600 -0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -5.6300 -2.2500 0.0000 C 0 0 0 0 0 0 0.4300 2.2500 0.0000 O 0 0 0 0 0 0 3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 5.6300 -0.7500 0.0000 C 0 0 0 0 0 0 5.6300 -1.7500 0.0000 C 0 0 0 0 0 0 4.7600 -2.2500 0.0000 C 0 0 0 0 0 0 3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 1 0 4 11 2 0 5 6 1 0 5 8 2 0 6 7 2 0 8 9 1 0 8 21 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (8035) R609617 > (8035) C23H18O4 > (8035) 358.393524169922 > (8035) > (8035) 101 > (8035) C > (8035) 6 > (8035) MyriaScreenII > (8035) http://myriascreen.com/ > (8035) c1c(oc2c(c1=O)c(cc(c2)OCc1ccc(cc1)C)O)c1ccccc1 > (8035) 5-hydroxy-7-[(4-methylphenyl)methoxy]-2-phenylchromen-4-one > (8035) 4 > (8035) 4 > (8035) 3 > (8035) -5.12841463088989 > (8035) 5.10423040390015 > (8035) 4 > (8035) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 3.0300 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.7500 0.0000 O 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 2.2500 0.0000 O 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 O 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -2.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -1.7500 0.0000 C 0 0 0 0 0 0 -4.7600 -0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -5.6300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 2.2500 0.0000 O 0 0 0 0 0 0 3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 5.6300 -0.7500 0.0000 C 0 0 0 0 0 0 5.6300 -1.7500 0.0000 C 0 0 0 0 0 0 4.7600 -2.2500 0.0000 C 0 0 0 0 0 0 3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 1 0 4 11 2 0 5 6 1 0 5 8 2 0 6 7 2 0 8 9 1 0 8 21 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (8036) R609625 > (8036) C23H18O4 > (8036) 358.393524169922 > (8036) > (8036) 101 > (8036) D > (8036) 6 > (8036) MyriaScreenII > (8036) http://myriascreen.com/ > (8036) c1c(oc2c(c1=O)c(cc(c2)OCc1cccc(c1)C)O)c1ccccc1 > (8036) 5-hydroxy-7-[(3-methylphenyl)methoxy]-2-phenylchromen-4-one > (8036) 4 > (8036) 4 > (8036) 4 > (8036) -5.12172269821167 > (8036) 5.08112192153931 > (8036) 4 > (8036) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 S 0 0 0 0 0 0 0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.7500 0.0000 O 0 0 0 0 0 0 0.4300 1.7500 0.0000 O 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 O 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 O 0 0 0 0 0 0 -3.9000 -1.7500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 19 2 0 7 20 2 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 10 12 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (8037) R609773 > (8037) C14H12ClNO4S > (8037) 325.772308349609 > (8037) > (8037) 101 > (8037) E > (8037) 6 > (8037) MyriaScreenII > (8037) http://myriascreen.com/ > (8037) c1(ccc(cc1)S(NC(C(O)=O)c1ccccc1)(=O)=O)Cl > (8037) 2-{[(4-chlorophenyl)sulfonyl]amino}-2-phenylacetic acid > (8037) 5 > (8037) 4 > (8037) 3 > (8037) -4.01502418518066 > (8037) 2.990797996521 > (8037) 4 > (8037) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 3.0300 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 2.1600 -0.7500 0.0000 O 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 2.1600 1.2500 0.0000 C 0 0 0 0 0 0 2.1600 2.2500 0.0000 O 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 O 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -0.7500 0.0000 C 0 0 0 0 0 0 -4.7600 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -2.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -5.6300 -2.2500 0.0000 Cl 0 0 0 0 0 0 0.4300 2.2500 0.0000 O 0 0 0 0 0 0 3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 4.7600 -2.2500 0.0000 C 0 0 0 0 0 0 5.6300 -1.7500 0.0000 C 0 0 0 0 0 0 5.6300 -0.7500 0.0000 C 0 0 0 0 0 0 4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 1 0 4 11 2 0 5 6 1 0 5 8 2 0 6 7 2 0 8 9 1 0 8 21 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (8038) R609900 > (8038) C22H15ClO4 > (8038) 378.811401367188 > (8038) > (8038) 101 > (8038) F > (8038) 6 > (8038) MyriaScreenII > (8038) http://myriascreen.com/ > (8038) c1c(oc2c(c1=O)c(cc(c2)OCc1ccc(cc1)Cl)O)c1ccccc1 > (8038) 7-[(4-chlorophenyl)methoxy]-5-hydroxy-2-phenylchromen-4-one > (8038) 4 > (8038) 4 > (8038) 3 > (8038) -5.14782333374023 > (8038) 5.17262363433838 > (8038) 4 > (8038) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 3.0300 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 2.1600 -0.7500 0.0000 O 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 2.1600 1.2500 0.0000 C 0 0 0 0 0 0 2.1600 2.2500 0.0000 O 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 O 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -0.7500 0.0000 C 0 0 0 0 0 0 -4.7600 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -2.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 -5.6300 -2.2500 0.0000 F 0 0 0 0 0 0 0.4300 2.2500 0.0000 O 0 0 0 0 0 0 3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 4.7600 -2.2500 0.0000 C 0 0 0 0 0 0 5.6300 -1.7500 0.0000 C 0 0 0 0 0 0 5.6300 -0.7500 0.0000 C 0 0 0 0 0 0 4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 1 0 4 11 2 0 5 6 1 0 5 8 2 0 6 7 2 0 8 9 1 0 8 21 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (8039) R609919 > (8039) C22H15FO4 > (8039) 362.357116699219 > (8039) > (8039) 101 > (8039) G > (8039) 6 > (8039) MyriaScreenII > (8039) http://myriascreen.com/ > (8039) c1c(oc2c(c1=O)c(cc(c2)OCc1ccc(cc1)F)O)c1ccccc1 > (8039) 7-[(4-fluorophenyl)methoxy]-5-hydroxy-2-phenylchromen-4-one > (8039) 4 > (8039) 4 > (8039) 3 > (8039) -4.92434024810791 > (8039) 4.65638303756714 > (8039) 4 > (8039) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.9400 0.7300 0.0000 C 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 2.1800 0.0000 O 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 2.1000 0.7300 0.0000 N 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 2.1800 0.0000 S 0 0 0 0 0 0 2.9400 -0.7300 0.0000 C 0 0 0 0 0 0 2.9400 -1.7000 0.0000 C 0 0 0 0 0 0 2.1000 -2.1800 0.0000 C 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 3.7800 -2.1800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 O 0 0 0 0 0 0 -3.7800 -0.7300 0.0000 C 0 0 0 0 0 0 -2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 21 1 0 2 22 1 0 3 4 1 0 4 5 1 0 4 20 2 0 5 6 1 0 5 8 2 0 6 7 2 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 2 0 10 18 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 2 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (8040) R613711 > (8040) C17H18N2O2S > (8040) 314.408203125 > (8040) > (8040) 101 > (8040) H > (8040) 6 > (8040) MyriaScreenII > (8040) http://myriascreen.com/ > (8040) C1C(CC(/C(C1=O)=C/n1c([nH]c2c1ccc(c2)C)=S)=O)(C)C > (8040) 5,5-dimethyl-2-[(5-methyl-2-thioxo(3-hydrobenzimidazolyl))methylene]cyclohexan e-1,3-dione > (8040) 4 > (8040) 4 > (8040) 0 > (8040) -4.15082550048828 > (8040) 2.46469807624817 > (8040) 2 > (8040) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.4400 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 N 0 0 0 0 0 0 1.2900 1.2500 0.0000 C 0 0 0 0 0 0 2.1500 1.7500 0.0000 C 0 0 0 0 0 0 3.0100 1.2600 0.0000 C 0 0 0 0 0 0 3.0300 0.2600 0.0000 C 0 0 0 0 0 0 2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2600 0.0000 C 0 0 0 0 0 0 3.9000 -0.2300 0.0000 C 0 0 0 0 0 0 3.8700 1.7800 0.0000 C 0 0 0 0 0 0 -0.4300 0.2400 0.0000 O 0 0 0 0 0 0 -1.3000 1.7300 0.0000 C 0 0 0 0 0 0 -2.1600 1.2300 0.0000 O 0 0 0 0 0 0 -2.1600 0.2300 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2700 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2800 0.0000 C 0 0 0 0 0 0 -2.1600 -1.7800 0.0000 C 0 0 0 0 0 0 -1.2900 -1.2800 0.0000 C 0 0 0 0 0 0 -1.2900 -0.2700 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7800 0.0000 C 0 0 0 0 0 0 -3.9000 -1.7800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 2 0 6 9 1 0 7 8 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 16 21 1 0 17 18 2 0 18 19 1 0 18 20 1 0 M END > (8041) ST073873 > (8041) C18H21NO2 > (8041) 283.370269775391 > (8041) > (8041) 101 > (8041) A > (8041) 7 > (8041) MyriaScreenII > (8041) http://myriascreen.com/ > (8041) C(Nc1cc(C)c(cc1)C)(=O)COc1cc(C)cc(c1)C > (8041) N-(3,4-dimethylphenyl)-2-(3,5-dimethylphenoxy)acetamide > (8041) 3 > (8041) 4 > (8041) 2 > (8041) -4.76125478744507 > (8041) 4.90729379653931 > (8041) 2 > (8041) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.4400 1.2600 0.0000 C 0 0 0 0 0 0 0.4300 1.7600 0.0000 N 0 0 0 0 0 0 1.2900 1.2700 0.0000 C 0 0 0 0 0 0 1.3000 0.2600 0.0000 C 0 0 0 0 0 0 2.1600 -0.2400 0.0000 C 0 0 0 0 0 0 3.0300 0.2700 0.0000 C 0 0 0 0 0 0 3.0200 1.2800 0.0000 C 0 0 0 0 0 0 2.1500 1.7600 0.0000 C 0 0 0 0 0 0 3.8900 -0.2200 0.0000 C 0 0 0 0 0 0 3.9000 -1.2200 0.0000 C 0 0 0 0 0 0 -0.4300 0.2600 0.0000 O 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 -2.1600 1.2500 0.0000 O 0 0 0 0 0 0 -2.1600 0.2400 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2600 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2600 0.0000 C 0 0 0 0 0 0 -2.1600 -1.7600 0.0000 C 0 0 0 0 0 0 -1.2900 -1.2600 0.0000 C 0 0 0 0 0 0 -1.2900 -0.2600 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7600 0.0000 C 0 0 0 0 0 0 -3.9000 -1.7600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 16 21 1 0 17 18 2 0 18 19 1 0 18 20 1 0 M END > (8042) ST073877 > (8042) C18H21NO2 > (8042) 283.370269775391 > (8042) > (8042) 101 > (8042) B > (8042) 7 > (8042) MyriaScreenII > (8042) http://myriascreen.com/ > (8042) C(Nc1ccc(cc1)CC)(=O)COc1cc(C)cc(c1)C > (8042) 2-(3,5-dimethylphenoxy)-N-(4-ethylphenyl)acetamide > (8042) 3 > (8042) 4 > (8042) 2 > (8042) -4.74999618530273 > (8042) 4.86681461334229 > (8042) 2 > (8042) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.7800 -0.3600 0.0000 N 0 0 0 0 0 0 0.0900 -0.6000 0.0000 C 0 0 0 0 0 0 0.7500 0.0400 0.0000 C 0 0 0 0 0 0 0.5000 0.9100 0.0000 C 0 0 0 0 0 0 1.1500 1.5400 0.0000 C 0 0 0 0 0 0 2.0300 1.3100 0.0000 N 0 0 0 0 0 0 3.1700 2.4700 0.0000 C 0 0 0 0 0 0 2.9300 3.3500 0.0000 C 0 0 0 0 0 0 3.5600 3.9900 0.0000 C 0 0 0 0 0 0 4.4400 3.7600 0.0000 C 0 0 0 0 0 0 4.6800 2.8900 0.0000 C 0 0 0 0 0 0 4.0500 2.2500 0.0000 C 0 0 0 0 0 0 4.2900 1.3700 0.0000 C 0 0 0 0 0 0 3.3300 4.8600 0.0000 Cl 0 0 0 0 0 0 0.9300 2.4200 0.0000 O 0 0 0 0 0 0 -0.3600 1.1600 0.0000 C 0 0 0 0 0 0 0.2300 -1.1200 0.0000 O 0 0 0 0 0 0 -1.7000 -0.8700 0.0000 C 0 0 0 0 0 0 -1.7200 -1.8900 0.0000 C 0 0 0 0 0 0 -2.6300 -2.3900 0.0000 C 0 0 0 0 0 0 -3.5200 -1.8400 0.0000 C 0 0 0 0 0 0 -3.4800 -0.8100 0.0000 C 0 0 0 0 0 0 -2.5900 -0.3100 0.0000 C 0 0 0 0 0 0 -4.4400 -2.3400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 12 13 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (8043) ST073889 > (8043) C18H16Cl2N2O2 > (8043) 363.242706298828 > (8043) > (8043) 101 > (8043) C > (8043) 7 > (8043) MyriaScreenII > (8043) http://myriascreen.com/ > (8043) N1(C(CC(C1)C(Nc1cc(Cl)ccc1C)=O)=O)c1ccc(cc1)Cl > (8043) N-(5-chloro-2-methylphenyl)[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]carboxamid e > (8043) 4 > (8043) 4 > (8043) 1 > (8043) -4.88045978546143 > (8043) 4.62650060653687 > (8043) 2 > (8043) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.4200 -0.1900 0.0000 N 0 0 0 0 0 0 0.4200 -0.4300 0.0000 C 0 0 0 0 0 0 1.0600 0.1900 0.0000 C 0 0 0 0 0 0 0.8200 1.0300 0.0000 C 0 0 0 0 0 0 1.4500 1.6500 0.0000 C 0 0 0 0 0 0 1.2500 2.5100 0.0000 N 0 0 0 0 0 0 2.9200 4.0700 0.0000 C 0 0 0 0 0 0 2.7200 4.9300 0.0000 C 0 0 0 0 0 0 1.8800 5.1800 0.0000 O 0 0 0 0 0 0 1.6900 6.0400 0.0000 C 0 0 0 0 0 0 3.3600 5.5200 0.0000 C 0 0 0 0 0 0 4.2000 5.2800 0.0000 C 0 0 0 0 0 0 4.4100 4.4200 0.0000 C 0 0 0 0 0 0 3.7600 3.8200 0.0000 C 0 0 0 0 0 0 2.3000 1.4000 0.0000 O 0 0 0 0 0 0 -0.0200 1.2700 0.0000 C 0 0 0 0 0 0 0.6400 -1.2900 0.0000 O 0 0 0 0 0 0 -1.3000 -0.7000 0.0000 C 0 0 0 0 0 0 -2.1900 -0.1700 0.0000 C 0 0 0 0 0 0 -3.0600 -0.6900 0.0000 C 0 0 0 0 0 0 -3.0700 -1.6900 0.0000 C 0 0 0 0 0 0 -2.1800 -2.2100 0.0000 C 0 0 0 0 0 0 -1.3100 -1.7000 0.0000 C 0 0 0 0 0 0 -3.9500 -2.2000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 2 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 M END > (8044) ST073896 > (8044) C19H20N2O3 > (8044) 324.379486083984 > (8044) > (8044) 101 > (8044) D > (8044) 7 > (8044) MyriaScreenII > (8044) http://myriascreen.com/ > (8044) N1(C(CC(C1)C(Nc1c(OC)cccc1)=O)=O)c1ccc(cc1)C > (8044) N-(2-methoxyphenyl)[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carboxamide > (8044) 5 > (8044) 4 > (8044) 2 > (8044) -4.50554037094116 > (8044) 3.55856418609619 > (8044) 3 > (8044) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.0200 -0.3600 0.0000 N 0 0 0 0 0 0 -0.1400 -0.6000 0.0000 C 0 0 0 0 0 0 0.5100 0.0400 0.0000 C 0 0 0 0 0 0 0.2700 0.9200 0.0000 C 0 0 0 0 0 0 0.9200 1.5500 0.0000 C 0 0 0 0 0 0 0.7000 2.4400 0.0000 N 0 0 0 0 0 0 1.8700 3.5700 0.0000 C 0 0 0 0 0 0 2.7400 3.3100 0.0000 C 0 0 0 0 0 0 3.3900 3.9400 0.0000 C 0 0 0 0 0 0 3.1700 4.8100 0.0000 C 0 0 0 0 0 0 2.3000 5.0600 0.0000 C 0 0 0 0 0 0 1.6600 4.4400 0.0000 C 0 0 0 0 0 0 0.7800 4.6900 0.0000 C 0 0 0 0 0 0 2.9600 2.4400 0.0000 C 0 0 0 0 0 0 1.7900 1.3000 0.0000 O 0 0 0 0 0 0 -0.5900 1.1600 0.0000 C 0 0 0 0 0 0 0.0000 -1.1200 0.0000 O 0 0 0 0 0 0 -1.9300 -0.8700 0.0000 C 0 0 0 0 0 0 -2.8300 -0.3300 0.0000 C 0 0 0 0 0 0 -3.7300 -0.8500 0.0000 C 0 0 0 0 0 0 -3.7500 -1.8800 0.0000 C 0 0 0 0 0 0 -2.8400 -2.4200 0.0000 C 0 0 0 0 0 0 -1.9300 -1.9100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 8 14 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (8045) ST073900 > (8045) C19H20N2O2 > (8045) 308.380065917969 > (8045) > (8045) 101 > (8045) E > (8045) 7 > (8045) MyriaScreenII > (8045) http://myriascreen.com/ > (8045) N1(C(CC(C1)C(Nc1c(cccc1C)C)=O)=O)c1ccccc1 > (8045) N-(2,6-dimethylphenyl)(5-oxo-1-phenylpyrrolidin-3-yl)carboxamide > (8045) 4 > (8045) 4 > (8045) 1 > (8045) -4.6327052116394 > (8045) 4.07029294967651 > (8045) 2 > (8045) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.6600 -0.8800 0.0000 N 0 0 0 0 0 0 0.2300 -1.1300 0.0000 C 0 0 0 0 0 0 0.9000 -0.4800 0.0000 C 0 0 0 0 0 0 0.6600 0.4100 0.0000 C 0 0 0 0 0 0 1.3200 1.0600 0.0000 C 0 0 0 0 0 0 2.2100 0.8200 0.0000 N 0 0 0 0 0 0 2.8700 1.4700 0.0000 C 0 0 0 0 0 0 3.7500 1.2100 0.0000 C 0 0 0 0 0 0 4.4100 1.8600 0.0000 C 0 0 0 0 0 0 5.2900 1.6000 0.0000 Cl 0 0 0 0 0 0 4.1800 2.7500 0.0000 C 0 0 0 0 0 0 3.3000 3.0000 0.0000 C 0 0 0 0 0 0 2.6300 2.3600 0.0000 C 0 0 0 0 0 0 1.0900 1.9500 0.0000 O 0 0 0 0 0 0 -0.2300 0.6700 0.0000 C 0 0 0 0 0 0 0.4600 -2.0300 0.0000 O 0 0 0 0 0 0 -1.5900 -1.4100 0.0000 C 0 0 0 0 0 0 -2.5100 -0.8700 0.0000 C 0 0 0 0 0 0 -3.4300 -1.4000 0.0000 C 0 0 0 0 0 0 -3.4300 -2.4700 0.0000 C 0 0 0 0 0 0 -2.5200 -3.0000 0.0000 C 0 0 0 0 0 0 -1.5900 -2.4800 0.0000 C 0 0 0 0 0 0 -4.3700 -2.9900 0.0000 C 0 0 0 0 0 0 -5.2900 -2.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 14 2 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 M END > (8046) ST073913 > (8046) C19H19ClN2O2 > (8046) 342.824829101563 > (8046) > (8046) 101 > (8046) F > (8046) 7 > (8046) MyriaScreenII > (8046) http://myriascreen.com/ > (8046) N1(C(CC(C1)C(Nc1cc(Cl)ccc1)=O)=O)c1ccc(cc1)CC > (8046) N-(3-chlorophenyl)[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]carboxamide > (8046) 4 > (8046) 4 > (8046) 1 > (8046) -4.92017698287964 > (8046) 4.76097393035889 > (8046) 2 > (8046) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 0.4400 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.0100 0.0000 C 0 0 0 0 0 0 -0.4400 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 C 0 0 0 0 0 0 -2.1600 0.9900 0.0000 C 0 0 0 0 0 0 -3.0300 1.4900 0.0000 C 0 0 0 0 0 0 -3.9000 0.9900 0.0000 C 0 0 0 0 0 0 -3.7400 2.2100 0.0000 C 0 0 0 0 0 0 -2.3200 2.2000 0.0000 C 0 0 0 0 0 0 -2.1600 -0.0100 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5100 0.0000 C 0 0 0 0 0 0 0.4400 -1.5000 0.0000 O 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 N 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 1.4900 0.0000 C 0 0 0 0 0 0 2.1600 2.4900 0.0000 C 0 0 0 0 0 0 3.0300 3.0000 0.0000 C 0 0 0 0 0 0 3.9000 2.5000 0.0000 C 0 0 0 0 0 0 3.9000 1.5000 0.0000 C 0 0 0 0 0 0 3.0200 4.0000 0.0000 C 0 0 0 0 0 0 3.8900 4.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -3.0000 0.0000 C 0 0 0 0 0 0 2.1700 -3.5000 0.0000 C 0 0 0 0 0 0 3.0400 -2.9900 0.0000 C 0 0 0 0 0 0 3.0300 -1.9900 0.0000 C 0 0 0 0 0 0 2.1700 -4.5000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 14 1 0 2 3 1 0 2 13 2 0 3 4 1 0 3 12 2 0 4 5 2 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 1 0 7 9 1 0 7 10 1 0 11 12 1 0 14 15 1 0 14 24 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 22 23 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 27 30 1 0 28 29 2 0 M END > (8047) ST073916 > (8047) C27H30ClNO > (8047) 419.994049072266 > (8047) > (8047) 101 > (8047) G > (8047) 7 > (8047) MyriaScreenII > (8047) http://myriascreen.com/ > (8047) C(C(c1ccc(C(C)(C)C)cc1)=O)C(Nc1ccc(CC)cc1)c1ccc(cc1)Cl > (8047) 1-[4-(tert-butyl)phenyl]-3-(4-chlorophenyl)-3-[(4-ethylphenyl)amino]propan-1-o ne > (8047) 2 > (8047) 3 > (8047) 3 > (8047) -6.6704158782959 > (8047) 8.798996925354 > (8047) 1 > (8047) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 1.2100 -0.8600 0.0000 C 0 0 0 0 0 0 1.2100 -1.8700 0.0000 C 0 0 0 0 0 0 2.0700 -2.3800 0.0000 C 0 0 0 0 0 0 2.9500 -1.8700 0.0000 Cl 0 0 0 0 0 0 2.0900 -3.3600 0.0000 C 0 0 0 0 0 0 1.2100 -3.8600 0.0000 C 0 0 0 0 0 0 0.3400 -3.3600 0.0000 C 0 0 0 0 0 0 0.3400 -2.3800 0.0000 C 0 0 0 0 0 0 0.3400 -0.3900 0.0000 N 0 0 0 0 0 0 0.3400 0.6200 0.0000 C 0 0 0 0 0 0 -0.5400 1.1300 0.0000 C 0 0 0 0 0 0 -0.5400 2.1100 0.0000 C 0 0 0 0 0 0 -1.3900 2.6200 0.0000 N 0 0 0 0 0 0 -2.3400 2.2400 0.0000 C 0 0 0 0 0 0 -2.9500 3.0200 0.0000 C 0 0 0 0 0 0 -2.4100 3.8600 0.0000 C 0 0 0 0 0 0 -1.4600 3.5900 0.0000 C 0 0 0 0 0 0 0.3600 2.6200 0.0000 C 0 0 0 0 0 0 1.2100 2.1100 0.0000 C 0 0 0 0 0 0 1.2100 1.1000 0.0000 C 0 0 0 0 0 0 2.0700 -0.3500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 21 2 0 2 3 2 0 2 8 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 2 0 10 20 1 0 11 12 1 0 12 13 1 0 12 18 2 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 19 20 2 0 M END > (8048) ST073923 > (8048) C17H17ClN2O > (8048) 300.787567138672 > (8048) > (8048) 101 > (8048) H > (8048) 7 > (8048) MyriaScreenII > (8048) http://myriascreen.com/ > (8048) C(c1c(Cl)cccc1)(Nc1cc(N2CCCC2)ccc1)=O > (8048) (2-chlorophenyl)-N-(3-pyrrolidinylphenyl)carboxamide > (8048) 3 > (8048) 4 > (8048) 1 > (8048) -4.76506471633911 > (8048) 4.87915086746216 > (8048) 1 > (8048) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 11 0 0 0 0 0 0 0 0999 V2000 2.6300 -0.2000 0.0000 S 0 0 0 0 0 0 3.5300 0.2500 0.0000 C 0 0 0 0 0 0 4.3900 -0.2400 0.0000 C 0 0 0 0 0 0 2.1300 0.6600 0.0000 O 0 0 0 0 0 0 1.7300 -0.6600 0.0000 C 0 0 0 0 0 0 0.8500 -0.1700 0.0000 C 0 0 0 0 0 0 0.0000 -0.6300 0.0000 C 0 0 0 0 0 0 -0.8600 -0.1300 0.0000 C 0 0 0 0 0 0 -1.7600 -0.5900 0.0000 C 0 0 0 0 0 0 -2.6500 -0.0900 0.0000 C 0 0 0 0 0 0 -3.5200 -0.5500 0.0000 C 0 0 0 0 0 0 -4.3900 -0.0600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 4 2 0 1 5 1 0 2 3 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (8049) ST073960 > (8049) C10H20OS > (8049) 188.334197998047 > (8049) > (8049) 101 > (8049) A > (8049) 8 > (8049) MyriaScreenII > (8049) http://myriascreen.com/ > (8049) C(S(=O)CCCCCCCC)=C > (8049) 1-(octylsulfinyl)ethene > (8049) 1 > (8049) 4 > (8049) 8 > (8049) -3.94081473350525 > (8049) 3.41220378875732 > (8049) 1 > (8049) 0 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.0100 0.0000 C 0 0 0 0 0 0 -1.7300 -0.9900 0.0000 C 0 0 0 0 0 0 -0.8700 -1.4900 0.0000 N 0 0 0 0 0 0 -0.0100 -0.9900 0.0000 C 0 0 0 0 0 0 -0.0100 0.0100 0.0000 C 0 0 0 0 0 0 -0.8700 0.5100 0.0000 C 0 0 0 0 0 0 0.8700 0.5200 0.0000 C 0 0 0 0 0 0 1.7400 0.0200 0.0000 O 0 0 0 0 0 0 2.6000 0.5100 0.0000 C 0 0 0 0 0 0 0.8600 1.5100 0.0000 O 0 0 0 0 0 0 -2.6000 -1.5100 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 10 2 0 8 9 1 0 M END > (8050) ST074029 > (8050) C7H8N2O2 > (8050) 152.152801513672 > (8050) > (8050) 101 > (8050) B > (8050) 8 > (8050) MyriaScreenII > (8050) http://myriascreen.com/ > (8050) c1cc(cnc1N)C(OC)=O > (8050) methyl 6-aminopyridine-3-carboxylate > (8050) 4 > (8050) 4 > (8050) 2 > (8050) -2.51078462600708 > (8050) -0.048185333609581 > (8050) 2 > (8050) 2 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 0 0 0 0 0 0999 V2000 -3.2000 0.3300 0.0000 C 0 0 0 0 0 0 -3.2000 1.3500 0.0000 C 0 0 0 0 0 0 -2.3300 1.8300 0.0000 C 0 0 0 0 0 0 -1.4600 1.3200 0.0000 N 0 0 0 0 0 0 -1.4600 0.3300 0.0000 C 0 0 0 0 0 0 -2.3300 -0.1800 0.0000 N 0 0 0 0 0 0 -0.5900 -0.1500 0.0000 C 0 0 0 0 0 0 0.2600 0.3600 0.0000 C 0 0 0 0 0 0 1.1600 -0.1500 0.0000 C 0 0 0 0 0 0 1.1600 -1.1400 0.0000 C 0 0 0 0 0 0 0.2900 -1.6500 0.0000 C 0 0 0 0 0 0 -0.5900 -1.1700 0.0000 C 0 0 0 0 0 0 2.0600 -1.6500 0.0000 O 0 0 0 0 0 0 2.0000 -2.6400 0.0000 C 0 0 0 0 0 0 2.0300 0.3600 0.0000 C 0 0 0 0 0 0 2.9000 -0.1200 0.0000 O 0 0 0 0 0 0 3.7400 0.3900 0.0000 C 0 0 0 0 0 0 4.6400 -0.0800 0.0000 C 0 0 0 0 0 0 4.7000 -1.0700 0.0000 N 0 0 0 0 0 0 3.8700 -1.5900 0.0000 O 0 0 0 0 0 0 5.5900 -1.4700 0.0000 O 0 0 0 0 0 0 5.4800 0.4400 0.0000 C 0 0 0 0 0 0 5.4500 1.4600 0.0000 C 0 0 0 0 0 0 4.5500 1.9200 0.0000 C 0 0 0 0 0 0 3.7100 1.3800 0.0000 C 0 0 0 0 0 0 -2.3000 2.8500 0.0000 O 0 0 0 0 0 0 -4.1600 1.6400 0.0000 C 0 0 0 0 0 0 -4.7300 0.8300 0.0000 N 0 0 0 0 0 0 -4.1100 0.0300 0.0000 N 0 0 0 0 0 0 -4.3700 -0.9300 0.0000 C 0 0 0 0 0 0 -3.6800 -1.6400 0.0000 C 0 0 0 0 0 0 -3.9300 -2.6000 0.0000 C 0 0 0 0 0 0 -4.9000 -2.8500 0.0000 C 0 0 0 0 0 0 -5.5900 -2.1500 0.0000 C 0 0 0 0 0 0 -5.3300 -1.1700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 29 1 0 2 3 1 0 2 27 1 0 3 4 1 0 3 26 2 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 15 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 25 1 0 18 19 1 0 18 22 1 0 19 20 1 0 19 21 2 0 22 23 2 0 23 24 1 0 24 25 2 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 30 35 2 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 M CHG 2 19 1 20 -1 M END > (8051) ST074274 > (8051) C25H21N5O5 > (8051) 471.472442626953 > (8051) > (8051) 101 > (8051) C > (8051) 8 > (8051) MyriaScreenII > (8051) http://myriascreen.com/ > (8051) c12c(C(=O)NC(N1)c1cc(COc3c([N+]([O-])=O)cccc3)c(cc1)OC)cnn2c1ccccc1 > (8051) 6-{4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl}-1-phenyl-5,6,7-trihydropyrazolo [5,4-d]pyrimidin-4-one > (8051) 10 > (8051) 4 > (8051) 5 > (8051) -5.15698719024658 > (8051) 3.94726228713989 > (8051) 5 > (8051) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -3.3400 -0.3000 0.0000 C 0 0 0 0 0 0 -2.4000 -0.5500 0.0000 C 0 0 0 0 0 0 -2.1000 -1.5400 0.0000 N 0 0 0 0 0 0 -2.8500 -2.2400 0.0000 C 0 0 0 0 0 0 -3.7700 -1.9500 0.0000 N 0 0 0 0 0 0 -4.0300 -0.9700 0.0000 C 0 0 0 0 0 0 -5.0500 -0.7100 0.0000 C 0 0 0 0 0 0 -2.5500 -3.2000 0.0000 O 0 0 0 0 0 0 -1.6500 0.1100 0.0000 C 0 0 0 0 0 0 -0.7000 -0.1700 0.0000 C 0 0 0 0 0 0 -0.0200 0.5300 0.0000 C 0 0 0 0 0 0 -0.2700 1.5000 0.0000 C 0 0 0 0 0 0 -1.2000 1.7500 0.0000 C 0 0 0 0 0 0 -1.8900 1.0800 0.0000 C 0 0 0 0 0 0 0.4800 2.2200 0.0000 O 0 0 0 0 0 0 0.2000 3.2000 0.0000 C 0 0 0 0 0 0 0.9500 0.2500 0.0000 C 0 0 0 0 0 0 1.2300 -0.7200 0.0000 O 0 0 0 0 0 0 2.2000 -1.0100 0.0000 C 0 0 0 0 0 0 2.4300 -1.9700 0.0000 C 0 0 0 0 0 0 3.4000 -2.2100 0.0000 C 0 0 0 0 0 0 4.1100 -1.5300 0.0000 C 0 0 0 0 0 0 5.0500 -1.8200 0.0000 F 0 0 0 0 0 0 3.8900 -0.5500 0.0000 C 0 0 0 0 0 0 2.9400 -0.3200 0.0000 C 0 0 0 0 0 0 -3.5300 0.6800 0.0000 C 0 0 0 0 0 0 -4.4900 0.9700 0.0000 O 0 0 0 0 0 0 -2.8200 1.3400 0.0000 O 0 0 0 0 0 0 -3.0600 2.3200 0.0000 C 0 0 0 0 0 0 -2.2800 3.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 26 1 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 11 17 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 25 2 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 M END > (8052) ST074285 > (8052) C22H23FN2O5 > (8052) 414.433502197266 > (8052) > (8052) 101 > (8052) D > (8052) 8 > (8052) MyriaScreenII > (8052) http://myriascreen.com/ > (8052) C=1(C(NC(NC1C)=O)c1cc(COc2ccc(F)cc2)c(cc1)OC)C(=O)OCC > (8052) ethyl 6-{3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl}-4-methyl-2-oxo-1,3,6-tri hydropyrimidine-5-carboxylate > (8052) 7 > (8052) 4 > (8052) 7 > (8052) -5.2610182762146 > (8052) 5.30136394500732 > (8052) 5 > (8052) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 -0.9500 1.0200 0.0000 C 0 0 0 0 0 0 -1.1600 2.0100 0.0000 C 0 0 0 0 0 0 -2.1500 2.1000 0.0000 C 0 0 0 0 0 0 -2.5400 1.2100 0.0000 C 0 0 0 0 0 0 -1.7800 0.5500 0.0000 N 0 0 0 0 0 0 -3.5400 1.1100 0.0000 C 0 0 0 0 0 0 -4.1400 1.9200 0.0000 C 0 0 0 0 0 0 -3.7500 2.8000 0.0000 C 0 0 0 0 0 0 -2.7600 2.9200 0.0000 C 0 0 0 0 0 0 -0.4000 2.6700 0.0000 C 0 0 0 0 0 0 0.5600 2.3700 0.0000 C 0 0 0 0 0 0 0.7700 1.4100 0.0000 N 0 0 0 0 0 0 0.0300 0.7100 0.0000 C 0 0 0 0 0 0 0.2300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.5100 -0.9300 0.0000 C 0 0 0 0 0 0 -0.3300 -1.9100 0.0000 C 0 0 0 0 0 0 0.6600 -2.2300 0.0000 C 0 0 0 0 0 0 1.4000 -1.5200 0.0000 C 0 0 0 0 0 0 1.1900 -0.5600 0.0000 C 0 0 0 0 0 0 0.9000 -3.1900 0.0000 O 0 0 0 0 0 0 1.8500 -3.4900 0.0000 C 0 0 0 0 0 0 1.7200 1.1300 0.0000 C 0 0 0 0 0 0 2.4300 1.8200 0.0000 C 0 0 0 0 0 0 2.2300 2.8200 0.0000 C 0 0 0 0 0 0 1.3000 3.1400 0.0000 Cl 0 0 0 0 0 0 2.9700 3.4900 0.0000 C 0 0 0 0 0 0 3.9400 3.1800 0.0000 C 0 0 0 0 0 0 4.1400 2.2000 0.0000 C 0 0 0 0 0 0 3.3900 1.5300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 22 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 22 23 1 0 23 24 1 0 23 29 2 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 M END > (8053) ST074309 > (8053) C25H23ClN2O > (8053) 402.923187255859 > (8053) > (8053) 101 > (8053) E > (8053) 8 > (8053) MyriaScreenII > (8053) http://myriascreen.com/ > (8053) c12c(c3ccccc3[nH]1)CCN(C2c1ccc(cc1)OC)Cc1c(Cl)cccc1 > (8053) 1-{2-[(2-chlorophenyl)methyl](1,2,3,4-tetrahydrobeta-carbolinyl)}-4-methoxyben zene > (8053) 3 > (8053) 3 > (8053) 2 > (8053) -6.20633125305176 > (8053) 7.46369791030884 > (8053) 1 > (8053) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 -1.4400 1.3500 0.0000 C 0 0 0 0 0 0 -1.5300 2.3300 0.0000 C 0 0 0 0 0 0 -2.5100 2.5200 0.0000 C 0 0 0 0 0 0 -2.9900 1.7300 0.0000 C 0 0 0 0 0 0 -2.3600 0.9600 0.0000 N 0 0 0 0 0 0 -4.0200 1.7800 0.0000 C 0 0 0 0 0 0 -4.4700 2.6500 0.0000 C 0 0 0 0 0 0 -3.9800 3.4400 0.0000 C 0 0 0 0 0 0 -2.9900 3.4300 0.0000 C 0 0 0 0 0 0 -0.7100 2.9000 0.0000 C 0 0 0 0 0 0 0.2100 2.4800 0.0000 C 0 0 0 0 0 0 0.3200 1.5300 0.0000 N 0 0 0 0 0 0 -0.5100 0.9300 0.0000 C 0 0 0 0 0 0 -0.4100 -0.0700 0.0000 C 0 0 0 0 0 0 -1.2300 -0.6400 0.0000 C 0 0 0 0 0 0 -1.1400 -1.6400 0.0000 C 0 0 0 0 0 0 -0.2600 -2.0700 0.0000 C 0 0 0 0 0 0 0.5700 -1.5000 0.0000 C 0 0 0 0 0 0 0.4900 -0.4800 0.0000 C 0 0 0 0 0 0 -0.1800 -3.0900 0.0000 O 0 0 0 0 0 0 0.7200 -3.5300 0.0000 C 0 0 0 0 0 0 1.2600 1.1000 0.0000 C 0 0 0 0 0 0 2.0700 1.7100 0.0000 C 0 0 0 0 0 0 1.9600 2.6600 0.0000 C 0 0 0 0 0 0 2.7700 3.2900 0.0000 C 0 0 0 0 0 0 3.6700 2.9000 0.0000 C 0 0 0 0 0 0 4.4700 3.5300 0.0000 Cl 0 0 0 0 0 0 3.8300 1.8900 0.0000 C 0 0 0 0 0 0 2.9900 1.2900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 22 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 22 23 1 0 23 24 1 0 23 29 2 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 28 29 1 0 M END > (8054) ST074312 > (8054) C25H23ClN2O > (8054) 402.923187255859 > (8054) > (8054) 101 > (8054) F > (8054) 8 > (8054) MyriaScreenII > (8054) http://myriascreen.com/ > (8054) c12c(c3ccccc3[nH]1)CCN(C2c1ccc(cc1)OC)Cc1ccc(cc1)Cl > (8054) 1-{2-[(4-chlorophenyl)methyl](1,2,3,4-tetrahydrobeta-carbolinyl)}-4-methoxyben zene > (8054) 3 > (8054) 3 > (8054) 1 > (8054) -6.18756628036499 > (8054) 7.39912033081055 > (8054) 1 > (8054) 1 $$$$ 12131116032D http://www.chemnavigator.com 35 40 0 0 0 0 0 0 0 0999 V2000 -2.3900 0.8400 0.0000 C 0 0 0 0 0 0 -2.6100 1.8400 0.0000 C 0 0 0 0 0 0 -3.6000 1.9400 0.0000 C 0 0 0 0 0 0 -4.0000 1.0400 0.0000 C 0 0 0 0 0 0 -3.2300 0.3800 0.0000 N 0 0 0 0 0 0 -5.0100 0.9400 0.0000 C 0 0 0 0 0 0 -5.6100 1.7600 0.0000 C 0 0 0 0 0 0 -5.2200 2.6400 0.0000 C 0 0 0 0 0 0 -4.2200 2.7700 0.0000 C 0 0 0 0 0 0 -1.8400 2.5100 0.0000 C 0 0 0 0 0 0 -0.8800 2.2100 0.0000 C 0 0 0 0 0 0 -0.6600 1.2400 0.0000 N 0 0 0 0 0 0 -1.4100 0.5400 0.0000 C 0 0 0 0 0 0 -1.2100 -0.4300 0.0000 C 0 0 0 0 0 0 -0.2400 -0.7500 0.0000 C 0 0 0 0 0 0 -0.0300 -1.7100 0.0000 C 0 0 0 0 0 0 -0.7700 -2.4300 0.0000 C 0 0 0 0 0 0 -1.7700 -2.1100 0.0000 C 0 0 0 0 0 0 -1.9500 -1.1200 0.0000 C 0 0 0 0 0 0 -0.5400 -3.3900 0.0000 O 0 0 0 0 0 0 0.4300 -3.7000 0.0000 C 0 0 0 0 0 0 0.3100 0.9400 0.0000 C 0 0 0 0 0 0 1.0600 1.6300 0.0000 C 0 0 0 0 0 0 2.0100 1.3500 0.0000 N 0 0 0 0 0 0 2.7200 2.0300 0.0000 C 0 0 0 0 0 0 3.6900 1.7500 0.0000 C 0 0 0 0 0 0 4.4100 2.4300 0.0000 C 0 0 0 0 0 0 4.1600 3.4000 0.0000 C 0 0 0 0 0 0 3.1900 3.7000 0.0000 C 0 0 0 0 0 0 2.4900 3.0100 0.0000 C 0 0 0 0 0 0 5.3700 2.1300 0.0000 C 0 0 0 0 0 0 5.6100 1.1700 0.0000 C 0 0 0 0 0 0 4.8900 0.4900 0.0000 C 0 0 0 0 0 0 3.9300 0.7700 0.0000 C 0 0 0 0 0 0 0.8200 2.4000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 22 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 1 0 22 23 1 0 23 24 1 0 23 35 2 0 24 25 1 0 25 26 2 0 25 30 1 0 26 27 1 0 26 34 1 0 27 28 2 0 27 31 1 0 28 29 1 0 29 30 2 0 31 32 2 0 32 33 1 0 33 34 2 0 M END > (8055) ST074314 > (8055) C30H27N3O2 > (8055) 461.563385009766 > (8055) > (8055) 101 > (8055) G > (8055) 8 > (8055) MyriaScreenII > (8055) http://myriascreen.com/ > (8055) c12c(c3ccccc3[nH]1)CCN(C2c1ccc(cc1)OC)CC(Nc1c2c(cccc2)ccc1)=O > (8055) 2-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-N-naphthylacetam ide > (8055) 5 > (8055) 3 > (8055) 2 > (8055) -6.32787847518921 > (8055) 6.84236526489258 > (8055) 2 > (8055) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -1.8800 1.3600 0.0000 C 0 0 0 0 0 0 -2.0600 2.3600 0.0000 C 0 0 0 0 0 0 -3.0400 2.5000 0.0000 C 0 0 0 0 0 0 -3.4900 1.6300 0.0000 C 0 0 0 0 0 0 -2.7700 0.9100 0.0000 N 0 0 0 0 0 0 -4.5100 1.5800 0.0000 C 0 0 0 0 0 0 -5.0500 2.4300 0.0000 C 0 0 0 0 0 0 -4.6000 3.3000 0.0000 C 0 0 0 0 0 0 -3.6000 3.3600 0.0000 C 0 0 0 0 0 0 -1.2800 2.9900 0.0000 C 0 0 0 0 0 0 -0.3200 2.6100 0.0000 C 0 0 0 0 0 0 -0.1700 1.6500 0.0000 N 0 0 0 0 0 0 -0.9500 1.0000 0.0000 C 0 0 0 0 0 0 -0.7700 0.0000 0.0000 C 0 0 0 0 0 0 0.1700 -0.3600 0.0000 C 0 0 0 0 0 0 0.3200 -1.3600 0.0000 C 0 0 0 0 0 0 -0.4600 -1.9800 0.0000 C 0 0 0 0 0 0 -1.4100 -1.6000 0.0000 C 0 0 0 0 0 0 -1.5700 -0.6200 0.0000 C 0 0 0 0 0 0 -0.2800 -2.9900 0.0000 O 0 0 0 0 0 0 0.6600 -3.3600 0.0000 C 0 0 0 0 0 0 0.7900 1.2900 0.0000 C 0 0 0 0 0 0 1.5500 1.9400 0.0000 C 0 0 0 0 0 0 1.4400 2.7200 0.0000 O 0 0 0 0 0 0 2.5100 1.5800 0.0000 N 0 0 0 0 0 0 3.3100 2.1800 0.0000 C 0 0 0 0 0 0 4.2400 1.8000 0.0000 C 0 0 0 0 0 0 5.0500 2.4300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 22 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (8056) ST074315 > (8056) C23H27N3O2 > (8056) 377.486389160156 > (8056) > (8056) 101 > (8056) H > (8056) 8 > (8056) MyriaScreenII > (8056) http://myriascreen.com/ > (8056) c12c(c3ccccc3[nH]1)CCN(C2c1ccc(cc1)OC)CC(=O)NCCC > (8056) 2-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-N-propylacetamid e > (8056) 5 > (8056) 4 > (8056) 4 > (8056) -5.25098943710327 > (8056) 4.79541635513306 > (8056) 2 > (8056) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -1.8200 0.8400 0.0000 C 0 0 0 0 0 0 -2.0300 1.8400 0.0000 C 0 0 0 0 0 0 -3.0300 1.9300 0.0000 C 0 0 0 0 0 0 -3.4200 1.0300 0.0000 C 0 0 0 0 0 0 -2.6600 0.3800 0.0000 N 0 0 0 0 0 0 -4.4300 0.9400 0.0000 C 0 0 0 0 0 0 -5.0300 1.7500 0.0000 C 0 0 0 0 0 0 -4.6400 2.6300 0.0000 C 0 0 0 0 0 0 -3.6400 2.7600 0.0000 C 0 0 0 0 0 0 -1.2700 2.5000 0.0000 C 0 0 0 0 0 0 -0.3100 2.2100 0.0000 C 0 0 0 0 0 0 -0.1000 1.2300 0.0000 N 0 0 0 0 0 0 -0.8400 0.5300 0.0000 C 0 0 0 0 0 0 -0.6400 -0.4300 0.0000 C 0 0 0 0 0 0 0.3300 -0.7500 0.0000 C 0 0 0 0 0 0 0.5400 -1.7100 0.0000 C 0 0 0 0 0 0 -0.2000 -2.4200 0.0000 C 0 0 0 0 0 0 -1.2000 -2.1000 0.0000 C 0 0 0 0 0 0 -1.3800 -1.1200 0.0000 C 0 0 0 0 0 0 0.0300 -3.3800 0.0000 O 0 0 0 0 0 0 1.0000 -3.6900 0.0000 C 0 0 0 0 0 0 0.8800 0.9400 0.0000 C 0 0 0 0 0 0 1.6200 1.6300 0.0000 C 0 0 0 0 0 0 2.5700 1.3500 0.0000 N 0 0 0 0 0 0 3.3100 2.0200 0.0000 C 0 0 0 0 0 0 3.0900 3.0200 0.0000 C 0 0 0 0 0 0 3.8200 3.6900 0.0000 C 0 0 0 0 0 0 4.7900 3.4100 0.0000 C 0 0 0 0 0 0 5.0300 2.4100 0.0000 C 0 0 0 0 0 0 4.2900 1.7500 0.0000 C 0 0 0 0 0 0 1.3900 2.4000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 22 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 1 0 22 23 1 0 23 24 1 0 23 31 2 0 24 25 1 0 25 26 1 0 25 30 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (8057) ST074316 > (8057) C26H31N3O2 > (8057) 417.551147460938 > (8057) > (8057) 101 > (8057) A > (8057) 9 > (8057) MyriaScreenII > (8057) http://myriascreen.com/ > (8057) c12c(c3ccccc3[nH]1)CCN(C2c1ccc(OC)cc1)CC(NC1CCCCC1)=O > (8057) N-cyclohexyl-2-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]acet amide > (8057) 5 > (8057) 3 > (8057) 3 > (8057) -5.83129835128784 > (8057) 6.07705402374268 > (8057) 2 > (8057) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 -1.2300 0.8400 0.0000 C 0 0 0 0 0 0 -1.4400 1.8300 0.0000 C 0 0 0 0 0 0 -2.4300 1.9200 0.0000 C 0 0 0 0 0 0 -2.8200 1.0300 0.0000 C 0 0 0 0 0 0 -2.0600 0.3700 0.0000 N 0 0 0 0 0 0 -3.8200 0.9300 0.0000 C 0 0 0 0 0 0 -4.4200 1.7400 0.0000 C 0 0 0 0 0 0 -4.0300 2.6200 0.0000 C 0 0 0 0 0 0 -3.0400 2.7400 0.0000 C 0 0 0 0 0 0 -0.6800 2.4900 0.0000 C 0 0 0 0 0 0 0.2800 2.1900 0.0000 C 0 0 0 0 0 0 0.4900 1.2300 0.0000 N 0 0 0 0 0 0 -0.2500 0.5300 0.0000 C 0 0 0 0 0 0 -0.0500 -0.4300 0.0000 C 0 0 0 0 0 0 -0.7800 -1.1100 0.0000 C 0 0 0 0 0 0 -0.6100 -2.0900 0.0000 C 0 0 0 0 0 0 0.3800 -2.4000 0.0000 C 0 0 0 0 0 0 1.1200 -1.7000 0.0000 C 0 0 0 0 0 0 0.9100 -0.7400 0.0000 C 0 0 0 0 0 0 0.6200 -3.3600 0.0000 O 0 0 0 0 0 0 1.5700 -3.6700 0.0000 C 0 0 0 0 0 0 1.4400 0.9500 0.0000 C 0 0 0 0 0 0 2.1500 1.6400 0.0000 C 0 0 0 0 0 0 1.9500 2.6400 0.0000 C 0 0 0 0 0 0 2.6900 3.3100 0.0000 C 0 0 0 0 0 0 3.6600 2.9900 0.0000 C 0 0 0 0 0 0 3.8600 2.0200 0.0000 C 0 0 0 0 0 0 3.1100 1.3500 0.0000 C 0 0 0 0 0 0 4.4200 3.6700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 22 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 22 23 1 0 23 24 1 0 23 28 2 0 24 25 2 0 25 26 1 0 26 27 2 0 26 29 1 0 27 28 1 0 M END > (8058) ST074317 > (8058) C26H26N2O > (8058) 382.505310058594 > (8058) > (8058) 101 > (8058) B > (8058) 9 > (8058) MyriaScreenII > (8058) http://myriascreen.com/ > (8058) c12c(c3ccccc3[nH]1)CCN(C2c1ccc(cc1)OC)Cc1ccc(cc1)C > (8058) 4-methoxy-1-{2-[(4-methylphenyl)methyl](1,2,3,4-tetrahydrobeta-carbolinyl)}ben zene > (8058) 3 > (8058) 3 > (8058) 1 > (8058) -6.21741724014282 > (8058) 7.4999852180481 > (8058) 1 > (8058) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 -1.1800 1.5100 0.0000 N 0 0 0 0 0 0 -2.1500 1.4100 0.0000 C 0 0 0 0 0 0 -2.7600 2.1700 0.0000 C 0 0 0 0 0 0 -2.4100 3.0900 0.0000 C 0 0 0 0 0 0 -1.4100 3.2500 0.0000 C 0 0 0 0 0 0 -0.7800 2.4500 0.0000 C 0 0 0 0 0 0 -2.0800 4.0400 0.0000 O 0 0 0 0 0 0 -3.0100 3.9000 0.0000 C 0 0 0 0 0 0 -3.9900 3.7500 0.0000 C 0 0 0 0 0 0 -4.4100 2.8200 0.0000 C 0 0 0 0 0 0 -3.7700 2.0500 0.0000 C 0 0 0 0 0 0 -2.5400 0.4800 0.0000 C 0 0 0 0 0 0 -1.9100 -0.2900 0.0000 C 0 0 0 0 0 0 -2.2500 -1.2400 0.0000 C 0 0 0 0 0 0 -3.2600 -1.4000 0.0000 C 0 0 0 0 0 0 -3.6200 -2.3300 0.0000 N 0 0 0 0 0 0 -4.6200 -2.5000 0.0000 C 0 0 0 0 0 0 -5.2400 -1.7600 0.0000 C 0 0 0 0 0 0 -2.9900 -3.0900 0.0000 C 0 0 0 0 0 0 -3.3200 -4.0400 0.0000 C 0 0 0 0 0 0 -3.8900 -0.6000 0.0000 C 0 0 0 0 0 0 -3.5200 0.3500 0.0000 C 0 0 0 0 0 0 -0.5600 0.7200 0.0000 C 0 0 0 0 0 0 0.4300 0.8500 0.0000 C 0 0 0 0 0 0 0.7000 1.7600 0.0000 N 0 0 0 0 0 0 1.6600 1.9600 0.0000 C 0 0 0 0 0 0 1.9400 2.9100 0.0000 C 0 0 0 0 0 0 2.9100 3.1200 0.0000 C 0 0 0 0 0 0 3.6000 2.3900 0.0000 C 0 0 0 0 0 0 3.3000 1.4400 0.0000 C 0 0 0 0 0 0 2.3400 1.2100 0.0000 C 0 0 0 0 0 0 4.5800 2.5900 0.0000 O 0 0 0 0 0 0 5.2400 1.8700 0.0000 C 0 0 0 0 0 0 1.1500 0.0800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 7 1 0 4 8 1 0 5 6 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 2 0 12 22 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 21 1 0 16 17 1 0 16 19 1 0 17 18 1 0 19 20 1 0 21 22 2 0 23 24 1 0 24 25 1 0 24 34 2 0 25 26 1 0 26 27 1 0 26 31 2 0 27 28 2 0 28 29 1 0 29 30 2 0 29 32 1 0 30 31 1 0 32 33 1 0 M END > (8059) ST074375 > (8059) C28H39N3O3 > (8059) 465.636077880859 > (8059) > (8059) 101 > (8059) C > (8059) 9 > (8059) MyriaScreenII > (8059) http://myriascreen.com/ > (8059) C(CN1C(C2CCCCC2(CC1)O)c1ccc(cc1)N(CC)CC)(Nc1ccc(OC)cc1)=O > (8059) 2-{2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl}-N-(4-meth oxyphenyl)acetamide > (8059) 6 > (8059) 4 > (8059) 5 > (8059) -5.87903261184692 > (8059) 5.70349740982056 > (8059) 3 > (8059) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 0.0000 1.1900 0.0000 N 0 0 0 0 0 0 -0.8700 0.6800 0.0000 C 0 0 0 0 0 0 -0.8700 -0.3200 0.0000 C 0 0 0 0 0 0 0.0000 -0.8300 0.0000 C 0 0 0 0 0 0 0.0000 -1.8200 0.0000 C 0 0 0 0 0 0 -0.8700 -2.3300 0.0000 C 0 0 0 0 0 0 -1.7400 -1.8500 0.0000 C 0 0 0 0 0 0 -1.7400 -0.8300 0.0000 C 0 0 0 0 0 0 -0.9000 -3.3200 0.0000 O 0 0 0 0 0 0 -0.0300 -3.8500 0.0000 C 0 0 0 0 0 0 0.9000 -0.3200 0.0000 O 0 0 0 0 0 0 1.7400 -0.8300 0.0000 C 0 0 0 0 0 0 -1.7400 1.1600 0.0000 C 0 0 0 0 0 0 -1.7400 2.1800 0.0000 C 0 0 0 0 0 0 -0.8700 2.6600 0.0000 C 0 0 0 0 0 0 0.0000 2.1500 0.0000 C 0 0 0 0 0 0 -1.7400 3.1100 0.0000 O 0 0 0 0 0 0 -2.6100 2.6600 0.0000 C 0 0 0 0 0 0 -3.4900 2.1500 0.0000 C 0 0 0 0 0 0 -3.4900 1.1900 0.0000 C 0 0 0 0 0 0 -2.6100 0.6800 0.0000 C 0 0 0 0 0 0 0.9000 0.7100 0.0000 C 0 0 0 0 0 0 1.7400 1.2500 0.0000 C 0 0 0 0 0 0 2.6200 0.7800 0.0000 C 0 0 0 0 0 0 3.4600 1.3200 0.0000 C 0 0 0 0 0 0 4.3700 0.8400 0.0000 F 0 0 0 0 0 0 3.4300 2.3300 0.0000 C 0 0 0 0 0 0 2.5500 2.7900 0.0000 C 0 0 0 0 0 0 1.7100 2.2500 0.0000 C 0 0 0 0 0 0 0.9400 0.1100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 22 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 11 1 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 1 0 11 12 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 17 1 0 14 18 1 0 15 16 1 0 18 19 1 0 19 20 1 0 20 21 1 0 22 23 1 0 22 30 2 0 23 24 1 0 23 29 2 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 29 1 0 M END > (8060) ST074395 > (8060) C24H28FNO4 > (8060) 413.489074707031 > (8060) > (8060) 101 > (8060) D > (8060) 9 > (8060) MyriaScreenII > (8060) http://myriascreen.com/ > (8060) N1(C(c2c(cc(OC)cc2)OC)C2CCCCC2(CC1)O)C(c1cc(F)ccc1)=O > (8060) 2-(2,4-dimethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl 3-fluorophenyl k etone > (8060) 5 > (8060) 4 > (8060) 5 > (8060) -5.5031304359436 > (8060) 5.52801084518433 > (8060) 4 > (8060) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -1.6600 0.7500 0.0000 C 0 0 0 0 0 0 -2.5200 0.2500 0.0000 C 0 0 0 0 0 0 -3.3900 0.7500 0.0000 C 0 0 0 0 0 0 -3.3900 1.7500 0.0000 C 0 0 0 0 0 0 -2.5200 2.2500 0.0000 C 0 0 0 0 0 0 -1.6600 1.7500 0.0000 C 0 0 0 0 0 0 -0.7900 2.2500 0.0000 C 0 0 0 0 0 0 0.0700 1.7500 0.0000 C 0 0 0 0 0 0 0.0700 0.7500 0.0000 N 0 0 0 0 0 0 -0.7900 0.2500 0.0000 C 0 0 0 0 0 0 0.9400 0.2500 0.0000 C 0 0 0 0 0 0 1.8100 0.7500 0.0000 C 0 0 0 0 0 0 2.6700 0.2500 0.0000 N 0 0 0 0 0 0 3.5400 0.7500 0.0000 C 0 0 0 0 0 0 4.4000 0.2500 0.0000 C 0 0 0 0 0 0 5.3200 0.6600 0.0000 C 0 0 0 0 0 0 5.9900 -0.0900 0.0000 C 0 0 0 0 0 0 5.4900 -0.9500 0.0000 C 0 0 0 0 0 0 4.5100 -0.7500 0.0000 O 0 0 0 0 0 0 1.8100 1.7500 0.0000 O 0 0 0 0 0 0 -1.6600 2.7500 0.0000 O 0 0 0 0 0 0 -3.3900 -0.2500 0.0000 C 0 0 0 0 0 0 -3.3900 -1.2500 0.0000 C 0 0 0 0 0 0 -4.2600 -1.7500 0.0000 C 0 0 0 0 0 0 -5.1200 -1.2500 0.0000 C 0 0 0 0 0 0 -5.1200 -0.2500 0.0000 C 0 0 0 0 0 0 -4.2600 0.2500 0.0000 C 0 0 0 0 0 0 -4.2600 1.2500 0.0000 O 0 0 0 0 0 0 -5.1200 1.7500 0.0000 C 0 0 0 0 0 0 -5.1200 2.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 21 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 12 20 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 18 19 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (8061) ST074408 > (8061) C24H32N2O4 > (8061) 412.529174804688 > (8061) > (8061) 101 > (8061) E > (8061) 9 > (8061) MyriaScreenII > (8061) http://myriascreen.com/ > (8061) C1C(C2C(CC1)(CCN(C2)CC(=O)NCc1ccco1)O)c1ccccc1OCC > (8061) 2-[10-(2-ethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]-N-(2-furylmethyl )acetamide > (8061) 6 > (8061) 4 > (8061) 8 > (8061) -5.24589347839355 > (8061) 4.71764850616455 > (8061) 4 > (8061) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 1.2300 0.3900 0.0000 C 0 0 0 0 0 0 0.9200 1.3500 0.0000 C 0 0 0 0 0 0 -0.0800 1.3500 0.0000 C 0 0 0 0 0 0 -0.3900 0.3900 0.0000 C 0 0 0 0 0 0 0.4200 -0.1900 0.0000 O 0 0 0 0 0 0 -1.3500 0.0900 0.0000 C 0 0 0 0 0 0 -1.5500 -0.8900 0.0000 C 0 0 0 0 0 0 -2.4900 -1.2000 0.0000 C 0 0 0 0 0 0 -3.2400 -0.5300 0.0000 C 0 0 0 0 0 0 -3.0300 0.4400 0.0000 C 0 0 0 0 0 0 -2.0900 0.7600 0.0000 C 0 0 0 0 0 0 -4.2000 -0.8500 0.0000 O 0 0 0 0 0 0 -4.9400 -0.1800 0.0000 C 0 0 0 0 0 0 1.5000 2.1700 0.0000 C 0 0 0 0 0 0 2.5000 2.0600 0.0000 N 0 0 0 0 0 0 2.1800 0.0900 0.0000 N 0 0 0 0 0 0 2.3800 -0.8900 0.0000 C 0 0 0 0 0 0 3.3300 -1.2000 0.0000 C 0 0 0 0 0 0 4.1400 -0.6200 0.0000 O 0 0 0 0 0 0 4.9400 -1.2100 0.0000 C 0 0 0 0 0 0 4.6300 -2.1600 0.0000 C 0 0 0 0 0 0 3.6400 -2.1700 0.0000 C 0 0 0 0 0 0 1.6400 -1.5600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 14 15 3 0 16 17 1 0 17 18 1 0 17 23 2 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (8062) ST074419 > (8062) C17H12N2O4 > (8062) 308.293365478516 > (8062) > (8062) 101 > (8062) F > (8062) 9 > (8062) MyriaScreenII > (8062) http://myriascreen.com/ > (8062) c1(c(cc(o1)c1ccc(cc1)OC)C#N)NC(c1occc1)=O > (8062) N-[3-cyano-5-(4-methoxyphenyl)(2-furyl)]-2-furylcarboxamide > (8062) 6 > (8062) 4 > (8062) 1 > (8062) -3.94396090507507 > (8062) 2.30186295509338 > (8062) 4 > (8062) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.8500 0.4000 0.0000 C 0 0 0 0 0 0 0.5400 1.3500 0.0000 C 0 0 0 0 0 0 -0.4600 1.3500 0.0000 C 0 0 0 0 0 0 -0.7800 0.4000 0.0000 C 0 0 0 0 0 0 0.0400 -0.1900 0.0000 O 0 0 0 0 0 0 -1.7200 0.0900 0.0000 C 0 0 0 0 0 0 -1.9300 -0.8900 0.0000 C 0 0 0 0 0 0 -2.8700 -1.2000 0.0000 C 0 0 0 0 0 0 -3.6300 -0.5400 0.0000 C 0 0 0 0 0 0 -3.4200 0.4400 0.0000 C 0 0 0 0 0 0 -2.4700 0.7500 0.0000 C 0 0 0 0 0 0 -4.5700 -0.8400 0.0000 C 0 0 0 0 0 0 1.1300 2.1600 0.0000 C 0 0 0 0 0 0 2.1200 2.0700 0.0000 N 0 0 0 0 0 0 1.8000 0.0900 0.0000 N 0 0 0 0 0 0 2.0100 -0.8900 0.0000 C 0 0 0 0 0 0 2.9500 -1.2000 0.0000 C 0 0 0 0 0 0 3.7700 -0.6200 0.0000 S 0 0 0 0 0 0 4.5700 -1.2100 0.0000 C 0 0 0 0 0 0 4.2600 -2.1600 0.0000 C 0 0 0 0 0 0 3.2700 -2.1600 0.0000 C 0 0 0 0 0 0 1.2700 -1.5600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 13 14 3 0 15 16 1 0 16 17 1 0 16 22 2 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (8063) ST074443 > (8063) C17H12N2O2S > (8063) 308.360565185547 > (8063) > (8063) 101 > (8063) G > (8063) 9 > (8063) MyriaScreenII > (8063) http://myriascreen.com/ > (8063) c1(c(cc(o1)c1ccc(cc1)C)C#N)NC(c1sccc1)=O > (8063) N-[3-cyano-5-(4-methylphenyl)(2-furyl)]-2-thienylcarboxamide > (8063) 4 > (8063) 4 > (8063) 1 > (8063) -4.51961135864258 > (8063) 4.01970911026001 > (8063) 2 > (8063) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.9700 0.8700 0.0000 C 0 0 0 0 0 0 -1.4700 1.7100 0.0000 N 0 0 0 0 0 0 -0.4700 1.7100 0.0000 C 0 0 0 0 0 0 0.0300 2.5900 0.0000 C 0 0 0 0 0 0 1.0200 2.5900 0.0000 C 0 0 0 0 0 0 1.5300 1.7100 0.0000 C 0 0 0 0 0 0 1.0200 0.8400 0.0000 C 0 0 0 0 0 0 0.0300 0.8400 0.0000 C 0 0 0 0 0 0 2.5400 1.7100 0.0000 C 0 0 0 0 0 0 3.0200 2.5900 0.0000 C 0 0 0 0 0 0 2.5100 3.4500 0.0000 C 0 0 0 0 0 0 1.5300 3.4500 0.0000 C 0 0 0 0 0 0 -3.0200 0.8700 0.0000 O 0 0 0 0 0 0 -1.4500 0.0000 0.0000 C 0 0 0 0 0 0 -0.4700 0.0000 0.0000 O 0 0 0 0 0 0 0.0000 -0.8700 0.0000 C 0 0 0 0 0 0 -0.4700 -1.7400 0.0000 C 0 0 0 0 0 0 0.0300 -2.6100 0.0000 C 0 0 0 0 0 0 1.0100 -2.6000 0.0000 C 0 0 0 0 0 0 1.5000 -1.7100 0.0000 C 0 0 0 0 0 0 0.9900 -0.8700 0.0000 C 0 0 0 0 0 0 1.5300 -3.4500 0.0000 O 0 0 0 0 0 0 2.5400 -3.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 12 1 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 M END > (8064) ST074449 > (8064) C19H17NO3 > (8064) 307.348907470703 > (8064) > (8064) 101 > (8064) H > (8064) 9 > (8064) MyriaScreenII > (8064) http://myriascreen.com/ > (8064) C(Nc1cc2ccccc2cc1)(=O)COc1ccc(cc1)OC > (8064) 2-(4-methoxyphenoxy)-N-(2-naphthyl)acetamide > (8064) 4 > (8064) 4 > (8064) 2 > (8064) -4.60654592514038 > (8064) 4.02440738677979 > (8064) 3 > (8064) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 2.6400 -0.1000 0.0000 S 0 0 0 0 0 0 2.7500 -1.1000 0.0000 C 0 0 0 0 0 0 3.7300 -1.3100 0.0000 N 0 0 0 0 0 0 4.2300 -0.4400 0.0000 N 0 0 0 0 0 0 3.5600 0.3000 0.0000 C 0 0 0 0 0 0 3.5600 1.3000 0.0000 N 0 0 0 0 0 0 2.7000 1.8000 0.0000 C 0 0 0 0 0 0 2.6900 2.8000 0.0000 O 0 0 0 0 0 0 1.8300 1.3000 0.0000 C 0 0 0 0 0 0 0.9600 1.8000 0.0000 C 0 0 0 0 0 0 0.0900 1.3000 0.0000 C 0 0 0 0 0 0 -0.7700 1.7800 0.0000 O 0 0 0 0 0 0 -1.6300 1.2900 0.0000 C 0 0 0 0 0 0 -2.5000 1.7800 0.0000 C 0 0 0 0 0 0 -3.3600 1.2900 0.0000 C 0 0 0 0 0 0 -3.3600 0.2800 0.0000 C 0 0 0 0 0 0 -2.4900 -0.2200 0.0000 C 0 0 0 0 0 0 -1.6300 0.2800 0.0000 C 0 0 0 0 0 0 -4.2300 -0.2200 0.0000 C 0 0 0 0 0 0 1.8900 -1.6000 0.0000 C 0 0 0 0 0 0 1.7800 -2.6000 0.0000 O 0 0 0 0 0 0 0.8000 -2.8000 0.0000 C 0 0 0 0 0 0 0.3100 -1.9400 0.0000 C 0 0 0 0 0 0 0.9700 -1.1900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 20 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 20 21 1 0 20 24 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (8065) ST074490 > (8065) C17H21N3O3S > (8065) 347.438171386719 > (8065) > (8065) 101 > (8065) A > (8065) 10 > (8065) MyriaScreenII > (8065) http://myriascreen.com/ > (8065) s1c(nnc1NC(=O)CCCOc1ccc(cc1)C)C1OCCC1 > (8065) 4-(4-methylphenoxy)-N-(5-oxolan-2-yl(1,3,4-thiadiazol-2-yl))butanamide > (8065) 6 > (8065) 4 > (8065) 5 > (8065) -4.37024641036987 > (8065) 2.91599416732788 > (8065) 3 > (8065) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 1.5200 0.0700 0.0000 C 0 0 0 0 0 0 2.0000 -0.7600 0.0000 N 0 0 0 0 0 0 3.0200 -0.7600 0.0000 C 0 0 0 0 0 0 3.0200 0.2400 0.0000 C 0 0 0 0 0 0 4.0300 -0.7600 0.0000 C 0 0 0 0 0 0 3.0200 -1.7500 0.0000 C 0 0 0 0 0 0 2.0200 0.9700 0.0000 O 0 0 0 0 0 0 0.5100 0.0900 0.0000 C 0 0 0 0 0 0 -0.0100 0.9300 0.0000 O 0 0 0 0 0 0 -0.9900 0.8800 0.0000 C 0 0 0 0 0 0 -1.4700 0.0500 0.0000 C 0 0 0 0 0 0 -2.4600 0.0200 0.0000 C 0 0 0 0 0 0 -2.9900 0.9200 0.0000 C 0 0 0 0 0 0 -2.5300 1.7400 0.0000 C 0 0 0 0 0 0 -1.5100 1.7500 0.0000 C 0 0 0 0 0 0 -4.0300 0.9200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (8066) ST074492 > (8066) C13H19NO2 > (8066) 221.299392700195 > (8066) > (8066) 101 > (8066) B > (8066) 10 > (8066) MyriaScreenII > (8066) http://myriascreen.com/ > (8066) C(NC(C)(C)C)(=O)COc1ccc(cc1)C > (8066) N-(tert-butyl)-2-(4-methylphenoxy)acetamide > (8066) 3 > (8066) 4 > (8066) 2 > (8066) -3.93781352043152 > (8066) 3.20940160751343 > (8066) 2 > (8066) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.3100 1.5000 0.0000 N 0 0 0 0 0 0 -0.4400 1.0000 0.0000 C 0 0 0 0 0 0 -0.4400 0.0000 0.0000 C 0 0 0 0 0 0 -1.3100 -0.5000 0.0000 N 0 0 0 0 0 0 -2.1800 0.0000 0.0000 C 0 0 0 0 0 0 -2.1800 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 1.5000 0.0000 C 0 0 0 0 0 0 -3.9100 1.0000 0.0000 C 0 0 0 0 0 0 -3.9100 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -4.7900 -0.4700 0.0000 C 0 0 0 0 0 0 -4.7900 1.4700 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.2900 -0.0100 0.0000 C 0 0 0 0 0 0 2.1800 -0.5000 0.0000 N 0 0 0 0 0 0 3.0500 -0.0100 0.0000 C 0 0 0 0 0 0 3.9200 -0.5100 0.0000 C 0 0 0 0 0 0 3.9200 -1.5000 0.0000 Cl 0 0 0 0 0 0 4.7900 -0.0100 0.0000 C 0 0 0 0 0 0 4.7900 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 1.4700 0.0000 C 0 0 0 0 0 0 3.0500 1.0000 0.0000 C 0 0 0 0 0 0 1.2900 1.0000 0.0000 O 0 0 0 0 0 0 0.4300 1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 13 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 9 11 1 0 13 14 1 0 14 15 1 0 14 23 2 0 15 16 1 0 16 17 2 0 16 22 1 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (8067) ST074506 > (8067) C18H18ClN3O2 > (8067) 343.812652587891 > (8067) > (8067) 101 > (8067) C > (8067) 10 > (8067) MyriaScreenII > (8067) http://myriascreen.com/ > (8067) N1C(C(CC(Nc2c(Cl)cccc2)=O)Nc2c1cc(c(C)c2)C)=O > (8067) 2-(6,7-dimethyl-3-oxo(1,2,4-trihydroquinoxalin-2-yl))-N-(2-chlorophenyl)acetam ide > (8067) 5 > (8067) 4 > (8067) 2 > (8067) -4.30575466156006 > (8067) 3.4764358997345 > (8067) 2 > (8067) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 22 0 0 0 0 0 0 0 0999 V2000 0.3400 0.0400 0.0000 N 0 0 0 0 0 0 1.0100 0.7300 0.0000 C 0 0 0 0 0 0 1.9200 0.3700 0.0000 C 0 0 0 0 0 0 1.8300 -0.6100 0.0000 C 0 0 0 0 0 0 0.8400 -0.8200 0.0000 C 0 0 0 0 0 0 0.4500 -1.7300 0.0000 O 0 0 0 0 0 0 2.6400 -1.1900 0.0000 C 0 0 0 0 0 0 2.3800 -0.0500 0.0000 O 0 0 0 0 0 0 2.8300 0.7600 0.0000 C 0 0 0 0 0 0 3.6200 0.2000 0.0000 C 0 0 0 0 0 0 3.5400 -0.8100 0.0000 C 0 0 0 0 0 0 0.7800 1.7300 0.0000 O 0 0 0 0 0 0 -0.6400 0.2000 0.0000 C 0 0 0 0 0 0 -1.0000 1.1400 0.0000 C 0 0 0 0 0 0 -1.9800 1.2800 0.0000 C 0 0 0 0 0 0 -2.6300 0.5100 0.0000 C 0 0 0 0 0 0 -2.2600 -0.4300 0.0000 C 0 0 0 0 0 0 -1.2700 -0.5800 0.0000 C 0 0 0 0 0 0 -3.6200 0.6600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 2 3 1 0 2 12 2 0 3 4 1 0 3 9 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 10 11 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (8068) ST074507 > (8068) C15H13NO3 > (8068) 255.273162841797 > (8068) > (8068) 101 > (8068) D > (8068) 10 > (8068) MyriaScreenII > (8068) http://myriascreen.com/ > (8068) N1(C(C2C3C=CC(C2C1=O)O3)=O)c1ccc(cc1)C > (8068) 4-(4-methylphenyl)-10-oxa-4-azatricyclo[5.2.1.0<2,6>]dec-8-ene-3,5-dione > (8068) 4 > (8068) 4 > (8068) 0 > (8068) -3.94483041763306 > (8068) 2.60936546325684 > (8068) 3 > (8068) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.8600 -0.9900 0.0000 C 0 0 0 0 0 0 0.0200 -0.5000 0.0000 C 0 0 0 0 0 0 0.0200 0.5000 0.0000 N 0 0 0 0 0 0 0.8800 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 1.7400 2.5000 0.0000 C 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 2.6100 1.0100 0.0000 C 0 0 0 0 0 0 1.7500 0.5000 0.0000 C 0 0 0 0 0 0 3.4700 2.5000 0.0000 C 0 0 0 0 0 0 4.3200 2.0100 0.0000 C 0 0 0 0 0 0 0.8800 -1.0000 0.0000 O 0 0 0 0 0 0 -1.7200 -0.4800 0.0000 C 0 0 0 0 0 0 -2.6000 -0.9900 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 O 0 0 0 0 0 0 -0.8600 -2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -2.5000 0.0000 C 0 0 0 0 0 0 -4.3200 -2.0000 0.0000 C 0 0 0 0 0 0 -4.3200 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 17 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 13 14 1 0 14 15 1 0 14 21 2 0 15 16 1 0 15 18 2 0 16 17 1 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (8069) ST074515 > (8069) C18H17NO2 > (8069) 279.338531494141 > (8069) > (8069) 101 > (8069) E > (8069) 10 > (8069) MyriaScreenII > (8069) http://myriascreen.com/ > (8069) C1(C(Nc2ccc(cc2)CC)=O)=Cc2ccccc2OC1 > (8069) 2H-chromen-3-yl-N-(4-ethylphenyl)carboxamide > (8069) 3 > (8069) 4 > (8069) 1 > (8069) -4.87154483795166 > (8069) 5.46727895736694 > (8069) 2 > (8069) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.4200 1.3700 0.0000 C 0 0 0 0 0 0 -1.2600 0.8700 0.0000 C 0 0 0 0 0 0 -2.1000 1.3700 0.0000 C 0 0 0 0 0 0 -2.1000 2.3400 0.0000 C 0 0 0 0 0 0 -0.4200 2.3400 0.0000 C 0 0 0 0 0 0 0.2700 3.0100 0.0000 O 0 0 0 0 0 0 -2.9600 2.8300 0.0000 C 0 0 0 0 0 0 -3.7900 2.3400 0.0000 C 0 0 0 0 0 0 -3.7900 1.3700 0.0000 C 0 0 0 0 0 0 -2.9600 0.8700 0.0000 C 0 0 0 0 0 0 -1.2600 -0.1000 0.0000 O 0 0 0 0 0 0 0.4200 0.8700 0.0000 C 0 0 0 0 0 0 0.4200 -0.1000 0.0000 C 0 0 0 0 0 0 -0.4100 -0.5800 0.0000 C 0 0 0 0 0 0 -0.4200 -1.5600 0.0000 C 0 0 0 0 0 0 0.4200 -2.0400 0.0000 C 0 0 0 0 0 0 1.2600 -1.5600 0.0000 C 0 0 0 0 0 0 1.2800 -0.5900 0.0000 C 0 0 0 0 0 0 2.1000 -2.0400 0.0000 O 0 0 0 0 0 0 2.9500 -1.5600 0.0000 C 0 0 0 0 0 0 3.7900 -2.0500 0.0000 C 0 0 0 0 0 0 0.4200 -3.0100 0.0000 O 0 0 0 0 0 0 -1.2500 -2.0400 0.0000 I 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 2 3 2 3 1 0 2 11 2 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 23 1 0 16 17 1 0 16 22 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 M END > (8070) ST074635 > (8070) C18H13IO4 > (8070) 420.203277587891 > (8070) > (8070) 101 > (8070) F > (8070) 10 > (8070) MyriaScreenII > (8070) http://myriascreen.com/ > (8070) C1(/C(c2ccccc2C1=O)=O)=C/c1cc(I)c(c(c1)OCC)O > (8070) 2-[(5-ethoxy-4-hydroxy-3-iodophenyl)methylene]cyclopenta[1,2-a]benzene-1,3-dio ne > (8070) 4 > (8070) 4 > (8070) 4 > (8070) -4.57796192169189 > (8070) 3.89316558837891 > (8070) 4 > (8070) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.2600 0.0000 C 0 0 0 0 0 0 -1.6800 0.7500 0.0000 S 0 0 0 0 0 0 -2.5300 0.2600 0.0000 C 0 0 0 0 0 0 -2.5300 -0.7200 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7200 0.0000 C 0 0 0 0 0 0 -0.1600 -1.4100 0.0000 O 0 0 0 0 0 0 -3.3700 -1.2000 0.0000 C 0 0 0 0 0 0 -4.2100 -0.7200 0.0000 C 0 0 0 0 0 0 -4.2100 0.2600 0.0000 C 0 0 0 0 0 0 -3.3700 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 0.7400 0.0000 C 0 0 0 0 0 0 0.8400 0.2600 0.0000 C 0 0 0 0 0 0 0.8400 -0.7100 0.0000 C 0 0 0 0 0 0 1.6800 -1.2000 0.0000 C 0 0 0 0 0 0 2.5200 -0.7200 0.0000 C 0 0 0 0 0 0 2.5200 0.2500 0.0000 C 0 0 0 0 0 0 1.6800 0.7400 0.0000 C 0 0 0 0 0 0 3.3500 0.7200 0.0000 O 0 0 0 0 0 0 3.3700 1.6900 0.0000 C 0 0 0 0 0 0 4.2100 2.1700 0.0000 C 0 0 0 0 0 0 3.3500 -1.2100 0.0000 O 0 0 0 0 0 0 1.6800 -2.1700 0.0000 I 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 2 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 22 1 0 15 16 1 0 15 21 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 M END > (8071) ST074636 > (8071) C17H13IO3S > (8071) 424.258880615234 > (8071) > (8071) 101 > (8071) G > (8071) 10 > (8071) MyriaScreenII > (8071) http://myriascreen.com/ > (8071) C1(/Sc2ccccc2C1=O)=C\c1cc(I)c(c(c1)OCC)O > (8071) 2-[(5-ethoxy-4-hydroxy-3-iodophenyl)methylene]benzo[b]thiophen-3-one > (8071) 3 > (8071) 4 > (8071) 4 > (8071) -4.97564601898193 > (8071) 5.203040599823 > (8071) 3 > (8071) 1 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 0.0000 1.5100 0.0000 N 0 0 0 0 0 0 0.8800 1.0000 0.0000 C 0 0 0 0 0 0 0.8800 -0.0300 0.0000 N 0 0 0 0 0 0 0.0000 -0.5500 0.0000 C 0 0 0 0 0 0 -0.8800 -0.0300 0.0000 C 0 0 0 0 0 0 -0.8800 1.0000 0.0000 C 0 0 0 0 0 0 -1.7000 1.4700 0.0000 O 0 0 0 0 0 0 0.0000 -1.5100 0.0000 O 0 0 0 0 0 0 1.7000 1.4700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 2 0 6 7 1 0 M END > (8072) ST074657 > (8072) C4H5N3O2 > (8072) 127.102722167969 > (8072) > (8072) 101 > (8072) H > (8072) 10 > (8072) MyriaScreenII > (8072) http://myriascreen.com/ > (8072) n1c([nH]c(=O)cc1O)N > (8072) 2-amino-6-hydroxy-3-hydropyrimidin-4-one > (8072) 5 > (8072) 4 > (8072) 1 > (8072) -1.60592615604401 > (8072) -1.86432754993439 > (8072) 2 > (8072) 4 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -2.2600 0.4400 0.0000 C 0 0 0 0 0 0 -1.7500 1.3100 0.0000 C 0 0 0 0 0 0 -0.7500 1.3200 0.0000 C 0 0 0 0 0 0 -0.2400 0.4400 0.0000 N 0 0 0 0 0 0 -0.7400 -0.4300 0.0000 C 0 0 0 0 0 0 -1.7500 -0.4300 0.0000 C 0 0 0 0 0 0 -2.2500 -1.2900 0.0000 C 0 0 0 0 0 0 -1.7400 -2.1500 0.0000 C 0 0 0 0 0 0 -0.7400 -2.1500 0.0000 C 0 0 0 0 0 0 -0.2400 -1.2900 0.0000 C 0 0 0 0 0 0 0.7500 0.4400 0.0000 C 0 0 0 0 0 0 1.2500 -0.4200 0.0000 C 0 0 0 0 0 0 2.2600 -0.4200 0.0000 N 0 0 0 0 0 0 2.7500 -1.2900 0.0000 C 0 0 0 0 0 0 3.7600 -1.2900 0.0000 C 0 0 0 0 0 0 4.2500 -2.1600 0.0000 C 0 0 0 0 0 0 5.2500 -2.1700 0.0000 F 0 0 0 0 0 0 3.7500 -3.0300 0.0000 C 0 0 0 0 0 0 2.7500 -3.0200 0.0000 C 0 0 0 0 0 0 2.2500 -2.1500 0.0000 C 0 0 0 0 0 0 0.7500 -1.2900 0.0000 O 0 0 0 0 0 0 -0.2500 2.1800 0.0000 O 0 0 0 0 0 0 -3.2600 0.4400 0.0000 C 0 0 0 0 0 0 -3.7600 1.3000 0.0000 N 0 0 0 0 0 0 -4.7500 1.3000 0.0000 C 0 0 0 0 0 0 -5.2500 2.1600 0.0000 C 0 0 0 0 0 0 -3.2600 2.1600 0.0000 C 0 0 0 0 0 0 -3.7500 3.0300 0.0000 C 0 0 0 0 0 0 -3.7500 -0.4300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 3 4 1 0 3 22 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 21 2 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 23 24 1 0 23 29 2 0 24 25 1 0 24 27 1 0 25 26 1 0 27 28 1 0 M END > (8073) ST074735 > (8073) C22H22FN3O3 > (8073) 395.433502197266 > (8073) > (8073) 101 > (8073) A > (8073) 11 > (8073) MyriaScreenII > (8073) http://myriascreen.com/ > (8073) c1(cc(=O)n(c2c1cccc2)CC(Nc1cc(F)ccc1)=O)C(N(CC)CC)=O > (8073) 2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-fluorophenyl)acetamide > (8073) 6 > (8073) 4 > (8073) 5 > (8073) -4.91986608505249 > (8073) 3.82587623596191 > (8073) 3 > (8073) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -1.0100 0.8700 0.0000 C 0 0 0 0 0 0 -0.5100 1.7400 0.0000 C 0 0 0 0 0 0 0.5000 1.7400 0.0000 C 0 0 0 0 0 0 1.0000 0.8700 0.0000 N 0 0 0 0 0 0 0.5000 0.0000 0.0000 C 0 0 0 0 0 0 -0.5100 0.0000 0.0000 C 0 0 0 0 0 0 -1.0000 -0.8600 0.0000 C 0 0 0 0 0 0 -0.5000 -1.7200 0.0000 C 0 0 0 0 0 0 0.5000 -1.7200 0.0000 C 0 0 0 0 0 0 1.0000 -0.8600 0.0000 C 0 0 0 0 0 0 2.0000 0.8700 0.0000 C 0 0 0 0 0 0 2.5000 0.0000 0.0000 C 0 0 0 0 0 0 2.0000 -0.8600 0.0000 N 0 0 0 0 0 0 2.5100 -1.7200 0.0000 C 0 0 0 0 0 0 3.5100 -1.7200 0.0000 C 0 0 0 0 0 0 4.0100 -0.8500 0.0000 F 0 0 0 0 0 0 4.0100 -2.5900 0.0000 C 0 0 0 0 0 0 3.5100 -3.4500 0.0000 C 0 0 0 0 0 0 2.5000 -3.4500 0.0000 C 0 0 0 0 0 0 2.0100 -2.5900 0.0000 C 0 0 0 0 0 0 3.5000 0.0000 0.0000 O 0 0 0 0 0 0 0.9900 2.6100 0.0000 O 0 0 0 0 0 0 -2.0100 0.8700 0.0000 C 0 0 0 0 0 0 -2.5100 0.0100 0.0000 N 0 0 0 0 0 0 -3.5000 0.0000 0.0000 C 0 0 0 0 0 0 -4.0000 -0.8700 0.0000 C 0 0 0 0 0 0 -2.0000 -0.8600 0.0000 C 0 0 0 0 0 0 -2.4900 -1.7200 0.0000 C 0 0 0 0 0 0 -2.5100 1.7300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 3 4 1 0 3 22 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 21 2 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 23 24 1 0 23 29 2 0 24 25 1 0 24 27 1 0 25 26 1 0 27 28 1 0 M END > (8074) ST074738 > (8074) C22H22FN3O3 > (8074) 395.433502197266 > (8074) > (8074) 101 > (8074) B > (8074) 11 > (8074) MyriaScreenII > (8074) http://myriascreen.com/ > (8074) c1(cc(=O)n(c2c1cccc2)CC(Nc1c(F)cccc1)=O)C(N(CC)CC)=O > (8074) 2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(2-fluorophenyl)acetamide > (8074) 6 > (8074) 4 > (8074) 5 > (8074) -4.86036539077759 > (8074) 3.64567637443542 > (8074) 3 > (8074) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -1.7600 0.0000 0.0000 C 0 0 0 0 0 0 -1.2600 0.8700 0.0000 C 0 0 0 0 0 0 -0.2600 0.8700 0.0000 C 0 0 0 0 0 0 0.2500 0.0000 0.0000 N 0 0 0 0 0 0 -0.2500 -0.8700 0.0000 C 0 0 0 0 0 0 -1.2600 -0.8700 0.0000 C 0 0 0 0 0 0 -1.7500 -1.7300 0.0000 C 0 0 0 0 0 0 -1.2500 -2.5900 0.0000 C 0 0 0 0 0 0 -0.2500 -2.5900 0.0000 C 0 0 0 0 0 0 0.2500 -1.7300 0.0000 C 0 0 0 0 0 0 1.2500 0.0000 0.0000 C 0 0 0 0 0 0 1.7500 -0.8600 0.0000 C 0 0 0 0 0 0 2.7500 -0.8700 0.0000 N 0 0 0 0 0 0 3.2400 0.0000 0.0000 C 0 0 0 0 0 0 4.2400 0.0000 0.0000 C 0 0 0 0 0 0 4.7500 0.8600 0.0000 C 0 0 0 0 0 0 4.2500 1.7300 0.0000 C 0 0 0 0 0 0 4.7600 2.5900 0.0000 F 0 0 0 0 0 0 3.2500 1.7400 0.0000 C 0 0 0 0 0 0 2.7400 0.8700 0.0000 C 0 0 0 0 0 0 1.2500 -1.7300 0.0000 O 0 0 0 0 0 0 0.2500 1.7400 0.0000 O 0 0 0 0 0 0 -2.7600 0.0000 0.0000 C 0 0 0 0 0 0 -3.2600 0.8600 0.0000 N 0 0 0 0 0 0 -4.2600 0.8500 0.0000 C 0 0 0 0 0 0 -4.7600 1.7200 0.0000 C 0 0 0 0 0 0 -2.7600 1.7300 0.0000 C 0 0 0 0 0 0 -3.2600 2.5800 0.0000 C 0 0 0 0 0 0 -3.2600 -0.8700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 3 4 1 0 3 22 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 21 2 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 23 24 1 0 23 29 2 0 24 25 1 0 24 27 1 0 25 26 1 0 27 28 1 0 M END > (8075) ST074739 > (8075) C22H22FN3O3 > (8075) 395.433502197266 > (8075) > (8075) 101 > (8075) C > (8075) 11 > (8075) MyriaScreenII > (8075) http://myriascreen.com/ > (8075) c1(cc(=O)n(c2c1cccc2)CC(Nc1ccc(cc1)F)=O)C(N(CC)CC)=O > (8075) 2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-fluorophenyl)acetamide > (8075) 6 > (8075) 4 > (8075) 5 > (8075) -4.90135955810547 > (8075) 3.76808404922485 > (8075) 3 > (8075) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 -1.7600 -0.0100 0.0000 C 0 0 0 0 0 0 -1.2600 0.8700 0.0000 C 0 0 0 0 0 0 -0.2500 0.8700 0.0000 C 0 0 0 0 0 0 0.2500 0.0000 0.0000 N 0 0 0 0 0 0 -0.2500 -0.8800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.8800 0.0000 C 0 0 0 0 0 0 -1.7500 -1.7400 0.0000 C 0 0 0 0 0 0 -1.2400 -2.6000 0.0000 C 0 0 0 0 0 0 -0.2500 -2.6000 0.0000 C 0 0 0 0 0 0 0.2500 -1.7300 0.0000 C 0 0 0 0 0 0 1.2500 0.0000 0.0000 C 0 0 0 0 0 0 1.7500 -0.8700 0.0000 C 0 0 0 0 0 0 2.7700 -0.8800 0.0000 N 0 0 0 0 0 0 3.2500 0.0000 0.0000 C 0 0 0 0 0 0 2.7600 0.8600 0.0000 C 0 0 0 0 0 0 3.2500 1.7300 0.0000 C 0 0 0 0 0 0 4.2500 1.7300 0.0000 C 0 0 0 0 0 0 4.7400 0.8700 0.0000 C 0 0 0 0 0 0 4.2400 0.0000 0.0000 C 0 0 0 0 0 0 4.7400 -0.8700 0.0000 C 0 0 0 0 0 0 4.7500 2.6000 0.0000 C 0 0 0 0 0 0 1.7500 0.8600 0.0000 C 0 0 0 0 0 0 1.2500 -1.7400 0.0000 O 0 0 0 0 0 0 0.2500 1.7300 0.0000 O 0 0 0 0 0 0 -2.7600 -0.0100 0.0000 C 0 0 0 0 0 0 -3.2600 -0.8700 0.0000 N 0 0 0 0 0 0 -2.7600 -1.7400 0.0000 C 0 0 0 0 0 0 -3.2600 -2.6000 0.0000 C 0 0 0 0 0 0 -4.2600 -0.8700 0.0000 C 0 0 0 0 0 0 -4.7500 -1.7300 0.0000 C 0 0 0 0 0 0 -3.2600 0.8600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 3 4 1 0 3 24 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 23 2 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 15 22 1 0 16 17 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 1 0 25 26 1 0 25 31 2 0 26 27 1 0 26 29 1 0 27 28 1 0 29 30 1 0 M END > (8076) ST074754 > (8076) C25H29N3O3 > (8076) 419.523681640625 > (8076) > (8076) 101 > (8076) D > (8076) 11 > (8076) MyriaScreenII > (8076) http://myriascreen.com/ > (8076) c1(cc(=O)n(c2c1cccc2)CC(Nc1c(cc(cc1C)C)C)=O)C(N(CC)CC)=O > (8076) 2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(2,4,6-trimethylphenyl)aceta mide > (8076) 6 > (8076) 4 > (8076) 5 > (8076) -5.50057077407837 > (8076) 4.98158979415894 > (8076) 3 > (8076) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -1.7500 -0.0100 0.0000 C 0 0 0 0 0 0 -1.2500 0.8600 0.0000 C 0 0 0 0 0 0 -0.2500 0.8700 0.0000 C 0 0 0 0 0 0 0.2600 -0.0100 0.0000 N 0 0 0 0 0 0 -0.2400 -0.8800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.8800 0.0000 C 0 0 0 0 0 0 -1.7400 -1.7500 0.0000 C 0 0 0 0 0 0 -1.2400 -2.6000 0.0000 C 0 0 0 0 0 0 -0.2400 -2.6000 0.0000 C 0 0 0 0 0 0 0.2600 -1.7400 0.0000 C 0 0 0 0 0 0 1.2600 -0.0100 0.0000 C 0 0 0 0 0 0 1.7500 -0.8800 0.0000 C 0 0 0 0 0 0 2.7600 -0.8700 0.0000 N 0 0 0 0 0 0 3.2500 0.0000 0.0000 C 0 0 0 0 0 0 4.2500 0.0100 0.0000 C 0 0 0 0 0 0 4.7500 0.8700 0.0000 C 0 0 0 0 0 0 4.2500 1.7400 0.0000 C 0 0 0 0 0 0 4.7500 2.6000 0.0000 Cl 0 0 0 0 0 0 3.2500 1.7400 0.0000 C 0 0 0 0 0 0 2.7500 0.8700 0.0000 C 0 0 0 0 0 0 1.2600 -1.7400 0.0000 O 0 0 0 0 0 0 0.2600 1.7300 0.0000 O 0 0 0 0 0 0 -2.7500 -0.0200 0.0000 C 0 0 0 0 0 0 -3.2600 0.8500 0.0000 N 0 0 0 0 0 0 -4.2500 0.8500 0.0000 C 0 0 0 0 0 0 -4.7500 1.7100 0.0000 C 0 0 0 0 0 0 -2.7600 1.7200 0.0000 C 0 0 0 0 0 0 -3.2500 2.5700 0.0000 C 0 0 0 0 0 0 -3.2500 -0.8800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 3 4 1 0 3 22 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 21 2 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 23 24 1 0 23 29 2 0 24 25 1 0 24 27 1 0 25 26 1 0 27 28 1 0 M END > (8077) ST074758 > (8077) C22H22ClN3O3 > (8077) 411.887786865234 > (8077) > (8077) 101 > (8077) E > (8077) 11 > (8077) MyriaScreenII > (8077) http://myriascreen.com/ > (8077) c1(cc(=O)n(c2c1cccc2)CC(Nc1ccc(cc1)Cl)=O)C(N(CC)CC)=O > (8077) 2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-chlorophenyl)acetamide > (8077) 6 > (8077) 4 > (8077) 5 > (8077) -5.10883283615112 > (8077) 4.22571182250977 > (8077) 3 > (8077) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -1.7500 -0.4400 0.0000 C 0 0 0 0 0 0 -1.2500 0.4300 0.0000 C 0 0 0 0 0 0 -0.2400 0.4300 0.0000 C 0 0 0 0 0 0 0.2600 -0.4400 0.0000 N 0 0 0 0 0 0 -0.2300 -1.3000 0.0000 C 0 0 0 0 0 0 -1.2500 -1.3100 0.0000 C 0 0 0 0 0 0 -1.7400 -2.1800 0.0000 C 0 0 0 0 0 0 -1.2300 -3.0300 0.0000 C 0 0 0 0 0 0 -0.2300 -3.0300 0.0000 C 0 0 0 0 0 0 0.2600 -2.1700 0.0000 C 0 0 0 0 0 0 1.2600 -0.4400 0.0000 C 0 0 0 0 0 0 1.7600 -1.3000 0.0000 C 0 0 0 0 0 0 1.2600 -2.1800 0.0000 O 0 0 0 0 0 0 2.7700 -1.3000 0.0000 N 0 0 0 0 0 0 3.2700 -0.4300 0.0000 C 0 0 0 0 0 0 2.7600 0.4300 0.0000 C 0 0 0 0 0 0 3.2500 1.3000 0.0000 C 0 0 0 0 0 0 4.2500 1.3000 0.0000 C 0 0 0 0 0 0 4.7500 2.1700 0.0000 C 0 0 0 0 0 0 4.2500 3.0300 0.0000 C 0 0 0 0 0 0 3.2400 3.0200 0.0000 C 0 0 0 0 0 0 2.7600 2.1500 0.0000 C 0 0 0 0 0 0 0.2600 1.3000 0.0000 O 0 0 0 0 0 0 -2.7500 -0.4400 0.0000 C 0 0 0 0 0 0 -3.2500 -1.3000 0.0000 N 0 0 0 0 0 0 -4.2500 -1.2900 0.0000 C 0 0 0 0 0 0 -4.7500 -2.1700 0.0000 C 0 0 0 0 0 0 -4.2500 -3.0300 0.0000 C 0 0 0 0 0 0 -3.2500 -3.0300 0.0000 C 0 0 0 0 0 0 -2.7500 -2.1700 0.0000 C 0 0 0 0 0 0 -3.2500 0.4300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 3 4 1 0 3 23 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 24 25 1 0 24 31 2 0 25 26 1 0 25 30 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (8078) ST074765 > (8078) C25H27N3O3 > (8078) 417.5078125 > (8078) > (8078) 101 > (8078) F > (8078) 11 > (8078) MyriaScreenII > (8078) http://myriascreen.com/ > (8078) c1(cc(=O)n(c2c1cccc2)CC(=O)NCCc1ccccc1)C(N1CCCCC1)=O > (8078) 2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]-N-(2-phenylethyl)acetamide > (8078) 6 > (8078) 4 > (8078) 5 > (8078) -5.41757774353027 > (8078) 4.713547706604 > (8078) 3 > (8078) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -1.7600 0.4300 0.0000 C 0 0 0 0 0 0 -1.2600 1.3100 0.0000 C 0 0 0 0 0 0 -0.2500 1.3100 0.0000 C 0 0 0 0 0 0 0.2500 0.4300 0.0000 N 0 0 0 0 0 0 -0.2500 -0.4300 0.0000 C 0 0 0 0 0 0 -1.2600 -0.4400 0.0000 C 0 0 0 0 0 0 -1.7500 -1.3100 0.0000 C 0 0 0 0 0 0 -1.2500 -2.1600 0.0000 C 0 0 0 0 0 0 -0.2500 -2.1600 0.0000 C 0 0 0 0 0 0 0.2500 -1.3000 0.0000 C 0 0 0 0 0 0 1.2500 0.4300 0.0000 C 0 0 0 0 0 0 1.7500 -0.4300 0.0000 C 0 0 0 0 0 0 2.7500 -0.4300 0.0000 N 0 0 0 0 0 0 3.2500 -1.3000 0.0000 C 0 0 0 0 0 0 4.2500 -1.3000 0.0000 C 0 0 0 0 0 0 4.7600 -0.4000 0.0000 Cl 0 0 0 0 0 0 4.7500 -2.1500 0.0000 C 0 0 0 0 0 0 4.2500 -3.0200 0.0000 C 0 0 0 0 0 0 3.2500 -3.0200 0.0000 C 0 0 0 0 0 0 2.7600 -2.1600 0.0000 C 0 0 0 0 0 0 1.2500 -1.3000 0.0000 O 0 0 0 0 0 0 0.2500 2.1700 0.0000 O 0 0 0 0 0 0 -2.7600 0.4200 0.0000 C 0 0 0 0 0 0 -3.2600 1.2900 0.0000 N 0 0 0 0 0 0 -4.2600 1.2900 0.0000 C 0 0 0 0 0 0 -4.7600 2.1500 0.0000 C 0 0 0 0 0 0 -4.2600 3.0200 0.0000 C 0 0 0 0 0 0 -3.2600 3.0200 0.0000 C 0 0 0 0 0 0 -2.7600 2.1500 0.0000 C 0 0 0 0 0 0 -3.2600 -0.4400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 3 4 1 0 3 22 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 21 2 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 23 24 1 0 23 30 2 0 24 25 1 0 24 29 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > (8079) ST074778 > (8079) C23H22ClN3O3 > (8079) 423.898803710938 > (8079) > (8079) 101 > (8079) G > (8079) 11 > (8079) MyriaScreenII > (8079) http://myriascreen.com/ > (8079) c1(cc(=O)n(c2c1cccc2)CC(Nc1c(Cl)cccc1)=O)C(N1CCCCC1)=O > (8079) N-(2-chlorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide > (8079) 6 > (8079) 4 > (8079) 3 > (8079) -5.21881008148193 > (8079) 4.44362115859985 > (8079) 3 > (8079) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -2.5100 0.0100 0.0000 C 0 0 0 0 0 0 -2.0000 0.8800 0.0000 C 0 0 0 0 0 0 -0.9900 0.8800 0.0000 C 0 0 0 0 0 0 -0.4900 0.0100 0.0000 N 0 0 0 0 0 0 -0.9900 -0.8600 0.0000 C 0 0 0 0 0 0 -2.0000 -0.8600 0.0000 C 0 0 0 0 0 0 -2.4900 -1.7300 0.0000 C 0 0 0 0 0 0 -1.9900 -2.5800 0.0000 C 0 0 0 0 0 0 -0.9900 -2.5800 0.0000 C 0 0 0 0 0 0 -0.4900 -1.7200 0.0000 C 0 0 0 0 0 0 0.5100 0.0100 0.0000 C 0 0 0 0 0 0 1.0100 -0.8500 0.0000 C 0 0 0 0 0 0 2.0000 -0.8600 0.0000 N 0 0 0 0 0 0 2.5000 -1.7300 0.0000 C 0 0 0 0 0 0 3.5000 -1.7300 0.0000 C 0 0 0 0 0 0 4.0100 -0.8600 0.0000 C 0 0 0 0 0 0 3.5100 0.0100 0.0000 Cl 0 0 0 0 0 0 5.0100 -0.8600 0.0000 C 0 0 0 0 0 0 5.5000 -1.7300 0.0000 C 0 0 0 0 0 0 5.0000 -2.6000 0.0000 C 0 0 0 0 0 0 4.0000 -2.5900 0.0000 C 0 0 0 0 0 0 0.5100 -1.7200 0.0000 O 0 0 0 0 0 0 -0.5000 1.7500 0.0000 O 0 0 0 0 0 0 -3.5000 0.0000 0.0000 C 0 0 0 0 0 0 -4.0100 0.8700 0.0000 N 0 0 0 0 0 0 -3.5000 1.7300 0.0000 C 0 0 0 0 0 0 -4.0100 2.5900 0.0000 C 0 0 0 0 0 0 -5.0000 2.6000 0.0000 C 0 0 0 0 0 0 -5.5000 1.7300 0.0000 C 0 0 0 0 0 0 -5.0000 0.8600 0.0000 C 0 0 0 0 0 0 -4.0000 -0.8600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 3 4 1 0 3 23 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 22 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 21 1 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 24 25 1 0 24 31 2 0 25 26 1 0 25 30 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (8080) ST074779 > (8080) C24H24ClN3O3 > (8080) 437.925689697266 > (8080) > (8080) 101 > (8080) H > (8080) 11 > (8080) MyriaScreenII > (8080) http://myriascreen.com/ > (8080) c1(cc(=O)n(c2c1cccc2)CC(NCc1c(Cl)cccc1)=O)C(N1CCCCC1)=O > (8080) N-[(2-chlorophenyl)methyl]-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetami de > (8080) 6 > (8080) 4 > (8080) 5 > (8080) -5.48881244659424 > (8080) 4.96477842330933 > (8080) 3 > (8080) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 1 0 0 0 0 0999 V2000 -0.5700 5.3000 0.0000 C 0 0 0 0 0 0 -0.2200 4.3500 0.0000 C 0 0 0 0 0 0 0.7700 4.1700 0.0000 C 0 0 0 0 0 0 1.4200 4.9400 0.0000 C 0 0 0 0 0 0 1.0700 5.8900 0.0000 O 0 0 0 0 0 0 2.4100 4.7700 0.0000 N 0 0 0 0 0 0 2.7500 3.8200 0.0000 C 0 0 1 0 0 0 3.4000 4.5900 0.0000 C 0 0 0 0 0 0 4.3900 4.4200 0.0000 C 0 0 2 0 0 0 4.0500 5.3600 0.0000 H 0 0 0 0 0 0 5.3400 4.7600 0.0000 C 0 0 0 0 0 0 4.9100 3.8500 0.0000 C 0 0 1 0 0 0 5.9000 3.6700 0.0000 H 0 0 0 0 0 0 5.0300 3.0400 0.0000 C 0 0 0 0 0 0 4.0900 2.7000 0.0000 C 0 0 2 0 0 0 4.4300 1.7500 0.0000 H 0 0 0 0 0 0 3.0900 2.8800 0.0000 C 0 0 0 0 0 0 4.4800 3.4100 0.0000 C 0 0 0 0 0 0 3.9200 4.0200 0.0000 C 0 0 0 0 0 0 1.1100 3.2300 0.0000 O 0 0 0 0 0 0 -0.8700 3.5800 0.0000 C 0 0 0 0 0 0 -1.7400 3.0700 0.0000 C 0 0 0 0 0 0 -1.7400 2.0700 0.0000 C 0 0 0 0 0 0 -0.8700 1.5600 0.0000 C 0 0 0 0 0 0 0.0800 6.0700 0.0000 O 0 0 0 0 0 0 -1.5600 5.4700 0.0000 C 0 0 0 0 0 0 -2.2100 4.7000 0.0000 C 0 0 0 0 0 0 -1.9000 6.4200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 25 2 0 1 26 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 20 2 0 4 5 2 0 4 6 1 0 7 6 1 6 7 8 1 0 7 17 1 0 7 19 1 0 9 8 1 0 9 10 1 1 9 11 1 0 9 18 1 0 12 11 1 0 12 13 1 6 12 14 1 0 12 19 1 0 15 14 1 0 15 16 1 1 15 17 1 0 15 18 1 0 21 22 1 0 22 23 1 0 23 24 1 0 26 27 1 0 26 28 1 0 M END > (8081) R619027 > (8081) C21H33NO3 > (8081) 347.497955322266 > (8081) > (8081) 102 > (8081) A > (8081) 2 > (8081) MyriaScreenII > (8081) http://myriascreen.com/ > (8081) C(C(C(C(=O)N[C@@]12C[C@@H]3(C[C@H](C[C@@H](C1)(C3))(C2)))=O)CCCC)(=O)C(C)C > (8081) N-adamantanyl-3-(2-methylpropanoyl)-2-oxoheptanamide > (8081) 4 > (8081) 4 > (8081) 7 > (8081) -5.17687129974365 > (8081) 5.26705074310303 > (8081) 3 > (8081) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 N 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 N 0 0 0 0 0 0 0.8700 1.2500 0.0000 O 0 0 0 0 0 0 0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.7500 0.0000 O 0 0 0 0 0 0 2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -2.2500 0.0000 C 0 0 0 0 0 0 4.3300 -1.7500 0.0000 C 0 0 0 0 0 0 4.3300 -0.7500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 5.2000 -2.2500 0.0000 F 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 1.2500 0.0000 N 0 0 0 0 0 0 -5.2000 0.7500 0.0000 O 0 0 0 0 0 0 -4.3300 2.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 22 24 2 0 M CHG 2 22 1 23 -1 M END > (8082) R620785 > (8082) C16H10FN3O4 > (8082) 327.271636962891 > (8082) > (8082) 102 > (8082) B > (8082) 2 > (8082) MyriaScreenII > (8082) http://myriascreen.com/ > (8082) c12c(nc(c(n1)O)CC(=O)c1ccc(cc1)F)ccc(c2)[N+]([O-])=O > (8082) 1-(4-fluorophenyl)-2-(3-hydroxy-6-nitroquinoxalin-2-yl)ethan-1-one > (8082) 7 > (8082) 4 > (8082) 3 > (8082) -3.81766128540039 > (8082) 1.82595932483673 > (8082) 4 > (8082) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 N 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 12 1 0 4 5 1 0 4 11 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 13 14 2 0 14 15 1 0 14 18 1 0 15 16 2 0 15 17 1 0 M CHG 4 3 1 6 1 7 -1 12 -1 M END > (8083) R621889 > (8083) C14H16N2O2 > (8083) 244.293319702148 > (8083) > (8083) 102 > (8083) C > (8083) 2 > (8083) MyriaScreenII > (8083) http://myriascreen.com/ > (8083) c12c([n+](c3c([n+]1[O-])CCCC3)[O-])cc(c(c2)C)C > (8083) 2,3-dimethyl-6,7,8,9-tetrahydrophenazine-5,10-diol > (8083) 4 > (8083) 4 > (8083) 0 > (8083) -3.64041018486023 > (8083) 1.5643789768219 > (8083) 2 > (8083) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 N 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 1.5000 0.0000 O 0 0 0 0 0 0 1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 N 0 0 0 0 0 0 -2.6000 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 2 0 4 12 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 8 10 1 0 14 15 1 0 14 18 2 0 15 16 1 0 15 17 1 0 M END > (8084) R623857 > (8084) C13H21N3O2 > (8084) 251.328765869141 > (8084) > (8084) 102 > (8084) D > (8084) 2 > (8084) MyriaScreenII > (8084) http://myriascreen.com/ > (8084) C1(=C(NC(=C(C1)C(N(C)C)=O)C)C)C(N(C)C)=O > (8084) [5-(N,N-dimethylcarbamoyl)-2,6-dimethyl(3-1,4-dihydropyridyl)]-N,N-dimethylcar boxamide > (8084) 5 > (8084) 4 > (8084) 2 > (8084) -3.90532565116882 > (8084) 2.56333088874817 > (8084) 2 > (8084) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 1 0 0 0 0 0999 V2000 -1.9400 4.6400 0.0000 C 0 0 0 0 0 0 -1.3000 3.8600 0.0000 C 0 0 0 0 0 0 -1.6400 2.9200 0.0000 C 0 0 0 0 0 0 -0.9900 2.1500 0.0000 C 0 0 0 0 0 0 0.0000 2.3200 0.0000 C 0 0 0 0 0 0 0.8700 2.8300 0.0000 C 0 0 0 0 0 0 1.7500 2.3200 0.0000 C 0 0 0 0 0 0 1.7500 1.3100 0.0000 N 0 0 0 0 0 0 2.6200 0.8100 0.0000 C 0 0 1 0 0 0 1.7500 0.3100 0.0000 C 0 0 0 0 0 0 1.7500 -0.7000 0.0000 C 0 0 2 0 0 0 0.8700 -0.2000 0.0000 H 0 0 0 0 0 0 1.2400 -1.5700 0.0000 C 0 0 0 0 0 0 2.2200 -1.3100 0.0000 C 0 0 1 0 0 0 2.2200 -2.3200 0.0000 H 0 0 0 0 0 0 2.9900 -1.5700 0.0000 C 0 0 0 0 0 0 3.4900 -0.7000 0.0000 C 0 0 2 0 0 0 4.3600 -1.2100 0.0000 H 0 0 0 0 0 0 3.4900 0.3100 0.0000 C 0 0 0 0 0 0 2.7200 -0.9600 0.0000 C 0 0 0 0 0 0 2.2200 -0.3100 0.0000 C 0 0 0 0 0 0 0.8700 1.8200 0.0000 O 0 0 0 0 0 0 0.8700 3.8300 0.0000 O 0 0 0 0 0 0 -1.3400 1.2000 0.0000 O 0 0 0 0 0 0 -0.3000 4.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 25 1 0 3 4 1 0 4 5 1 0 4 24 2 0 5 6 1 0 6 7 1 0 6 23 2 0 7 8 1 0 7 22 2 0 9 8 1 1 9 10 1 0 9 19 1 0 9 21 1 0 11 10 1 0 11 12 1 6 11 13 1 0 11 20 1 0 14 13 1 0 14 15 1 1 14 16 1 0 14 21 1 0 17 16 1 0 17 18 1 6 17 19 1 0 17 20 1 0 M END > (8085) R629952 > (8085) C18H25NO3 > (8085) 303.401428222656 > (8085) > (8085) 102 > (8085) E > (8085) 2 > (8085) MyriaScreenII > (8085) http://myriascreen.com/ > (8085) C\C(=C\C(CC(C(N[C@@]12C[C@@H]3(C[C@H](C[C@@H](C1)(C3))(C2)))=O)=O)=O)C > (8085) N-adamantanyl-6-methyl-2,4-dioxohept-5-enamide > (8085) 4 > (8085) 4 > (8085) 4 > (8085) -4.37372446060181 > (8085) 3.44471549987793 > (8085) 3 > (8085) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -1.2400 -0.2400 0.0000 S 0 0 0 0 0 0 -2.0700 0.2400 0.0000 C 0 0 0 0 0 0 -2.0700 1.2000 0.0000 C 0 0 0 0 0 0 -0.4100 1.2000 0.0000 N 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -0.2400 0.0000 N 0 0 0 0 0 0 1.2400 0.2400 0.0000 C 0 0 0 0 0 0 2.0700 -0.2400 0.0000 C 0 0 0 0 0 0 2.9000 0.2400 0.0000 C 0 0 0 0 0 0 3.7200 -0.2400 0.0000 N 0 0 0 0 0 0 2.0700 -1.2000 0.0000 C 0 0 0 0 0 0 1.2400 -1.6800 0.0000 N 0 0 0 0 0 0 -2.9000 1.6800 0.0000 C 0 0 0 0 0 0 -2.9000 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7200 0.2400 0.0000 C 0 0 0 0 0 0 -2.9000 -1.1900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 13 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 3 0 11 12 3 0 14 15 1 0 14 16 2 0 M END > (8086) R631221 > (8086) C10H8N4OS > (8086) 232.265884399414 > (8086) > (8086) 102 > (8086) F > (8086) 2 > (8086) MyriaScreenII > (8086) http://myriascreen.com/ > (8086) s1c(c(nc1N\C=C(\C#N)C#N)C)C(C)=O > (8086) {[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]methylene}methane-1,1-dicarbonitri le > (8086) 5 > (8086) 4 > (8086) 1 > (8086) -2.64283466339111 > (8086) -0.913508594036102 > (8086) 1 > (8086) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.4100 0.0000 0.0000 O 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 1.4400 0.0000 N 0 0 0 0 0 0 0.4200 1.4400 0.0000 N 0 0 0 0 0 0 0.4100 0.4800 0.0000 C 0 0 0 0 0 0 1.2500 0.0000 0.0000 C 0 0 0 0 0 0 1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 2.0800 -1.4400 0.0000 C 0 0 0 0 0 0 2.9100 -0.9600 0.0000 C 0 0 0 0 0 0 2.9100 0.0000 0.0000 C 0 0 0 0 0 0 2.0800 0.4800 0.0000 C 0 0 0 0 0 0 2.0800 1.4400 0.0000 Cl 0 0 0 0 0 0 3.7400 -1.4400 0.0000 Cl 0 0 0 0 0 0 -2.0800 0.0000 0.0000 N 0 0 0 0 0 0 -2.9100 0.4800 0.0000 C 0 0 0 0 0 0 -3.7400 0.0000 0.0000 N 0 0 0 0 0 0 -2.9100 1.4400 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 13 1 0 10 11 2 0 11 12 1 0 14 15 1 0 15 16 1 0 15 17 2 0 M END > (8087) R631922 > (8087) C9H6Cl2N4OS > (8087) 289.144409179688 > (8087) > (8087) 102 > (8087) G > (8087) 2 > (8087) MyriaScreenII > (8087) http://myriascreen.com/ > (8087) o1c(nnc1c1ccc(cc1Cl)Cl)NC(N)=S > (8087) amino{[5-(2,4-dichlorophenyl)(1,3,4-oxadiazol-2-yl)]amino}methane-1-thione > (8087) 5 > (8087) 4 > (8087) 1 > (8087) -3.33699440956116 > (8087) 1.39740169048309 > (8087) 1 > (8087) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 1.6900 1.2100 0.0000 N 0 0 0 0 0 0 0.8400 1.7000 0.0000 C 0 0 0 0 0 0 0.8400 2.6700 0.0000 N 0 0 0 0 0 0 2.5300 2.6700 0.0000 N 0 0 0 0 0 0 2.5200 1.7000 0.0000 C 0 0 0 0 0 0 3.3600 1.2100 0.0000 S 0 0 0 0 0 0 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 -0.2400 0.0000 O 0 0 0 0 0 0 -3.3600 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 O 0 0 0 0 0 0 -1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 1.6900 0.2400 0.0000 C 0 0 0 0 0 0 2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 2.5300 -1.2100 0.0000 C 0 0 0 0 0 0 1.6900 -1.7000 0.0000 C 0 0 0 0 0 0 0.8500 -1.2200 0.0000 C 0 0 0 0 0 0 0.8500 -0.2500 0.0000 C 0 0 0 0 0 0 1.7000 -2.6700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (8088) R633801 > (8088) C17H17N3O2S > (8088) 327.407012939453 > (8088) > (8088) 102 > (8088) H > (8088) 2 > (8088) MyriaScreenII > (8088) http://myriascreen.com/ > (8088) n1(c(nnc1S)c1cc(c(cc1)OC)OC)c1ccc(cc1)C > (8088) 5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole-3-thiol > (8088) 5 > (8088) 4 > (8088) 4 > (8088) -4.62004137039185 > (8088) 3.81238722801209 > (8088) 2 > (8088) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -1.2700 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2700 -1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7100 0.0000 N 0 0 0 0 0 0 0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 1.2700 0.2400 0.0000 C 0 0 0 0 0 0 2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 1.2700 -1.7100 0.0000 C 0 0 0 0 0 0 1.2700 -2.6800 0.0000 C 0 0 0 0 0 0 0.4200 -3.1700 0.0000 N 0 0 0 0 0 0 2.9500 -1.7100 0.0000 C 0 0 0 0 0 0 1.2700 1.2200 0.0000 N 0 0 0 0 0 0 0.4200 1.7100 0.0000 C 0 0 0 0 0 0 0.4200 2.6800 0.0000 C 0 0 0 0 0 0 -0.4200 3.1700 0.0000 C 0 0 0 0 0 0 -1.2700 2.6800 0.0000 C 0 0 0 0 0 0 -1.2700 1.7100 0.0000 C 0 0 0 0 0 0 -0.4200 1.2200 0.0000 C 0 0 0 0 0 0 -2.1100 1.2200 0.0000 C 0 0 0 0 0 0 1.2700 3.1700 0.0000 O 0 0 0 0 0 0 -2.1100 -1.7100 0.0000 C 0 0 0 0 0 0 -2.9500 -1.2200 0.0000 C 0 0 0 0 0 0 -2.9500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 13 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 21 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (8089) R633909 > (8089) C20H16N4O > (8089) 328.373413085938 > (8089) > (8089) 102 > (8089) A > (8089) 3 > (8089) MyriaScreenII > (8089) http://myriascreen.com/ > (8089) c12c(nc3n2c(cc(c3C#N)C)Nc2c(ccc(c2)C)O)cccc1 > (8089) 4-[(2-hydroxy-5-methylphenyl)amino]-2-methyl-5-hydropyridino[1,2-a]benzimidazo lecarbonitrile > (8089) 5 > (8089) 4 > (8089) 1 > (8089) -4.60853481292725 > (8089) 3.96292853355408 > (8089) 1 > (8089) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7000 0.0000 N 0 0 0 0 0 0 0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 1.2600 -2.6800 0.0000 C 0 0 0 0 0 0 2.1100 -3.1600 0.0000 N 0 0 0 0 0 0 2.9500 -1.7000 0.0000 C 0 0 0 0 0 0 1.2600 1.2200 0.0000 N 0 0 0 0 0 0 0.4200 1.7000 0.0000 C 0 0 0 0 0 0 0.4200 2.6800 0.0000 C 0 0 0 0 0 0 -0.4200 3.1600 0.0000 C 0 0 0 0 0 0 -1.2600 2.6800 0.0000 C 0 0 0 0 0 0 -1.2600 1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 1.2200 0.0000 C 0 0 0 0 0 0 -2.1100 3.1600 0.0000 F 0 0 0 0 0 0 -2.1100 -1.7000 0.0000 C 0 0 0 0 0 0 -2.9500 -1.2200 0.0000 C 0 0 0 0 0 0 -2.9500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 13 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (8090) R633933 > (8090) C19H13FN4 > (8090) 316.337585449219 > (8090) > (8090) 102 > (8090) B > (8090) 3 > (8090) MyriaScreenII > (8090) http://myriascreen.com/ > (8090) c12c(nc3n2c(cc(c3C#N)C)Nc2ccc(cc2)F)cccc1 > (8090) 4-[(4-fluorophenyl)amino]-2-methyl-5-hydropyridino[1,2-a]benzimidazolecarbonit rile > (8090) 4 > (8090) 4 > (8090) 0 > (8090) -4.7437481880188 > (8090) 4.23408651351929 > (8090) 0 > (8090) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 38 0 0 0 0 0 0 0 0999 V2000 0.9800 1.2700 0.0000 C 0 0 0 0 0 0 1.9600 1.2700 0.0000 C 0 0 0 0 0 0 2.4500 2.1200 0.0000 N 0 0 0 0 0 0 1.9600 2.9700 0.0000 N 0 0 0 0 0 0 0.9800 2.9700 0.0000 C 0 0 0 0 0 0 3.4300 2.1200 0.0000 C 0 0 0 0 0 0 3.9200 2.9700 0.0000 C 0 0 0 0 0 0 4.9100 2.9700 0.0000 C 0 0 0 0 0 0 5.4000 2.1200 0.0000 C 0 0 0 0 0 0 4.9100 1.2700 0.0000 C 0 0 0 0 0 0 3.9200 1.2700 0.0000 C 0 0 0 0 0 0 2.4500 0.4200 0.0000 N 0 0 0 0 0 0 1.9600 -0.4200 0.0000 C 0 0 0 0 0 0 0.9800 -0.4200 0.0000 N 0 0 0 0 0 0 0.4900 0.4200 0.0000 C 0 0 0 0 0 0 -0.4900 0.4200 0.0000 N 0 0 0 0 0 0 -0.9800 1.2700 0.0000 C 0 0 0 0 0 0 -1.9600 1.2700 0.0000 C 0 0 0 0 0 0 -2.4500 0.4200 0.0000 N 0 0 0 0 0 0 -1.9600 -0.4200 0.0000 C 0 0 0 0 0 0 -0.9800 -0.4200 0.0000 C 0 0 0 0 0 0 -3.4300 0.4200 0.0000 C 0 0 0 0 0 0 -3.9200 -0.4200 0.0000 C 0 0 0 0 0 0 -4.9100 -0.4200 0.0000 C 0 0 0 0 0 0 -5.4000 0.4200 0.0000 C 0 0 0 0 0 0 -4.9100 1.2700 0.0000 C 0 0 0 0 0 0 -3.9200 1.2700 0.0000 N 0 0 0 0 0 0 2.4500 -1.2700 0.0000 N 0 0 0 0 0 0 3.4300 -1.2700 0.0000 C 0 0 0 0 0 0 3.9200 -2.1200 0.0000 C 0 0 0 0 0 0 3.4300 -2.9700 0.0000 C 0 0 0 0 0 0 2.4500 -2.9700 0.0000 C 0 0 0 0 0 0 1.9600 -2.1200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 2 0 13 14 1 0 13 28 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 22 1 0 20 21 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 28 29 1 0 28 33 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 M END > (8091) R634069 > (8091) C25H28N8 > (8091) 440.551239013672 > (8091) > (8091) 102 > (8091) C > (8091) 3 > (8091) MyriaScreenII > (8091) http://myriascreen.com/ > (8091) c12c(n(nc2)c2ccccc2)nc(nc1N1CCN(CC1)c1ccccn1)N1CCCCC1 > (8091) 1-phenyl-6-piperidyl-4-(4-(2-pyridyl)piperazinyl)pyrazolo[5,4-d]pyrimidine > (8091) 8 > (8091) 4 > (8091) 0 > (8091) -5.67847204208374 > (8091) 4.6132640838623 > (8091) 0 > (8091) 0 $$$$ 12131116032D http://www.chemnavigator.com 33 38 0 0 0 0 0 0 0 0999 V2000 0.9800 1.2700 0.0000 C 0 0 0 0 0 0 1.9600 1.2700 0.0000 C 0 0 0 0 0 0 2.4500 2.1200 0.0000 N 0 0 0 0 0 0 1.9600 2.9700 0.0000 N 0 0 0 0 0 0 0.9800 2.9700 0.0000 C 0 0 0 0 0 0 3.4300 2.1200 0.0000 C 0 0 0 0 0 0 3.9200 2.9700 0.0000 C 0 0 0 0 0 0 4.9100 2.9700 0.0000 C 0 0 0 0 0 0 5.4000 2.1200 0.0000 C 0 0 0 0 0 0 4.9100 1.2700 0.0000 C 0 0 0 0 0 0 3.9200 1.2700 0.0000 C 0 0 0 0 0 0 2.4500 0.4200 0.0000 N 0 0 0 0 0 0 1.9600 -0.4200 0.0000 C 0 0 0 0 0 0 0.9800 -0.4200 0.0000 N 0 0 0 0 0 0 0.4900 0.4200 0.0000 C 0 0 0 0 0 0 -0.4900 0.4200 0.0000 N 0 0 0 0 0 0 -0.9800 1.2700 0.0000 C 0 0 0 0 0 0 -1.9600 1.2700 0.0000 C 0 0 0 0 0 0 -2.4500 0.4200 0.0000 N 0 0 0 0 0 0 -1.9600 -0.4200 0.0000 C 0 0 0 0 0 0 -0.9800 -0.4200 0.0000 C 0 0 0 0 0 0 -3.4300 0.4200 0.0000 C 0 0 0 0 0 0 -3.9200 1.2700 0.0000 N 0 0 0 0 0 0 -4.9100 1.2700 0.0000 C 0 0 0 0 0 0 -5.4000 0.4200 0.0000 C 0 0 0 0 0 0 -4.9100 -0.4200 0.0000 C 0 0 0 0 0 0 -3.9200 -0.4200 0.0000 C 0 0 0 0 0 0 2.4500 -1.2700 0.0000 N 0 0 0 0 0 0 1.9600 -2.1200 0.0000 C 0 0 0 0 0 0 2.4500 -2.9700 0.0000 C 0 0 0 0 0 0 3.4300 -2.9700 0.0000 O 0 0 0 0 0 0 3.9200 -2.1200 0.0000 C 0 0 0 0 0 0 3.4300 -1.2700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 2 0 13 14 1 0 13 28 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 22 1 0 20 21 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 28 29 1 0 28 33 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 M END > (8092) R634425 > (8092) C24H26N8O > (8092) 442.523773193359 > (8092) > (8092) 102 > (8092) D > (8092) 3 > (8092) MyriaScreenII > (8092) http://myriascreen.com/ > (8092) c12c(n(nc2)c2ccccc2)nc(nc1N1CCN(CC1)c1ncccc1)N1CCOCC1 > (8092) 4-[1-phenyl-4-(4-(2-pyridyl)piperazinyl)pyrazolo[5,4-d]pyrimidin-6-yl]morpholi ne > (8092) 9 > (8092) 4 > (8092) 0 > (8092) -5.13938426971436 > (8092) 2.90646648406982 > (8092) 1 > (8092) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 N 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 N 0 0 0 0 0 0 1.3000 -0.7500 0.0000 N 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 O 0 0 0 0 0 0 2.1700 -2.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 2.2500 0.0000 O 0 0 0 0 0 0 -0.4300 2.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 10 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 19 2 0 8 9 2 0 8 17 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 2 0 M END > (8093) R634514 > (8093) C13H13N3O3 > (8093) 259.2646484375 > (8093) > (8093) 102 > (8093) E > (8093) 3 > (8093) MyriaScreenII > (8093) http://myriascreen.com/ > (8093) c1ccc2n(c1)c(c(c(n2)N1CCOCC1)C=O)=O > (8093) 2-morpholin-4-yl-4-oxo-5-hydropyridino[1,2-a]pyrimidine-3-carbaldehyde > (8093) 6 > (8093) 4 > (8093) 1 > (8093) -3.057377576828 > (8093) -0.478719860315323 > (8093) 3 > (8093) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.2500 0.0000 N 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 N 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 O 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 N 0 0 0 0 0 0 1.7300 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 N 0 0 0 0 0 0 3.4600 0.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 2.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 N 0 0 0 0 0 0 0.0000 -1.2500 0.0000 O 0 0 0 0 0 0 -1.7300 -2.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 O 0 0 0 0 0 0 -3.4600 0.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 17 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 8 2 0 6 7 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (8094) R634735 > (8094) C11H11N5O3 > (8094) 261.240234375 > (8094) > (8094) 102 > (8094) F > (8094) 3 > (8094) MyriaScreenII > (8094) http://myriascreen.com/ > (8094) N1(C(N(C(/C(C1=O)=C/Nc1ncccn1)=O)C)=O)C > (8094) 1,3-dimethyl-5-[(pyrimidin-2-ylamino)methylene]-1,3-dihydropyrimidine-2,4,6-tr ione > (8094) 8 > (8094) 4 > (8094) 0 > (8094) -2.32106041908264 > (8094) -2.61251926422119 > (8094) 3 > (8094) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 29 0 0 0 0 0 0 0 0999 V2000 -4.2000 1.4600 0.0000 C 0 0 0 0 0 0 -4.2000 0.4900 0.0000 C 0 0 0 0 0 0 -3.3600 0.0000 0.0000 C 0 0 0 0 0 0 -2.5200 0.4900 0.0000 C 0 0 0 0 0 0 -2.5200 1.4600 0.0000 C 0 0 0 0 0 0 -3.3600 1.9400 0.0000 C 0 0 0 0 0 0 -2.9900 0.9800 0.0000 O 0 0 0 0 0 0 -3.3600 2.9100 0.0000 C 0 0 0 0 0 0 -0.8400 1.4600 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 N 0 0 0 0 0 0 -1.6800 0.0000 0.0000 C 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 0.8400 -1.4600 0.0000 C 0 0 0 0 0 0 1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 1.6800 0.0000 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 C 0 0 0 0 0 0 2.5200 -1.4600 0.0000 N 0 0 0 0 0 0 2.5200 -2.4300 0.0000 C 0 0 0 0 0 0 3.3600 -2.9100 0.0000 C 0 0 0 0 0 0 4.2000 -2.4300 0.0000 O 0 0 0 0 0 0 4.2000 -1.4600 0.0000 C 0 0 0 0 0 0 3.3600 -0.9700 0.0000 C 0 0 0 0 0 0 -0.1500 2.1400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 11 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 8 1 0 9 10 1 0 9 25 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (8095) R635073 > (8095) C19H20N2O4 > (8095) 340.378875732422 > (8095) > (8095) 102 > (8095) G > (8095) 3 > (8095) MyriaScreenII > (8095) http://myriascreen.com/ > (8095) C1=CC2C3C(C1(O2)C)C(N(C3=O)c1ccc(cc1)N1CCOCC1)=O > (8095) 1-methyl-4-(4-morpholin-4-ylphenyl)-10-oxa-4-azatricyclo[5.2.1.0<2,6>]dec-8-en e-3,5-dione > (8095) 6 > (8095) 4 > (8095) 0 > (8095) -4.4805326461792 > (8095) 2.98511242866516 > (8095) 4 > (8095) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -4.6400 1.2200 0.0000 O 0 0 0 0 0 0 -5.4800 1.7100 0.0000 C 0 0 0 0 0 0 -5.4800 2.6800 0.0000 C 0 0 0 0 0 0 -3.8000 2.6800 0.0000 C 0 0 0 0 0 0 -3.8000 1.7100 0.0000 C 0 0 0 0 0 0 -2.9600 1.2200 0.0000 C 0 0 0 0 0 0 -2.1100 1.7100 0.0000 N 0 0 0 0 0 0 -1.2700 1.2200 0.0000 C 0 0 0 0 0 0 -1.2700 0.2400 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 -0.4300 1.7000 0.0000 C 0 0 0 0 0 0 1.2600 -0.2500 0.0000 S 0 0 0 0 0 0 2.1100 0.2400 0.0000 N 0 0 0 0 0 0 2.9500 -0.2500 0.0000 C 0 0 0 0 0 0 2.9500 -1.2200 0.0000 N 0 0 0 0 0 0 3.8000 -1.7100 0.0000 C 0 0 0 0 0 0 4.6400 -1.2200 0.0000 C 0 0 0 0 0 0 4.6400 -0.2500 0.0000 C 0 0 0 0 0 0 3.8000 0.2400 0.0000 N 0 0 0 0 0 0 5.4800 0.2400 0.0000 C 0 0 0 0 0 0 3.8000 -2.6800 0.0000 C 0 0 0 0 0 0 1.2600 -1.2200 0.0000 O 0 0 0 0 0 0 1.2600 0.7300 0.0000 O 0 0 0 0 0 0 -2.9600 0.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 26 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 14 24 2 0 14 25 2 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 20 22 1 0 M END > (8096) R635944 > (8096) C17H16N4O4S > (8096) 372.404602050781 > (8096) > (8096) 102 > (8096) H > (8096) 3 > (8096) MyriaScreenII > (8096) http://myriascreen.com/ > (8096) o1cccc1C(Nc1ccc(cc1)S(Nc1nc(cc(n1)C)C)(=O)=O)=O > (8096) N-(4-{[(4,6-dimethylpyrimidin-2-yl)amino]sulfonyl}phenyl)-2-furylcarboxamide > (8096) 8 > (8096) 4 > (8096) 1 > (8096) -3.71390223503113 > (8096) 0.74660736322403 > (8096) 4 > (8096) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -4.0200 1.3900 0.0000 C 0 0 0 0 0 0 -4.0200 0.4600 0.0000 C 0 0 0 0 0 0 -3.2200 0.0000 0.0000 S 0 0 0 0 0 0 -2.4100 0.4600 0.0000 C 0 0 0 0 0 0 -2.4100 1.3900 0.0000 N 0 0 0 0 0 0 -0.8000 1.3900 0.0000 C 0 0 0 0 0 0 -0.8000 0.4600 0.0000 C 0 0 0 0 0 0 -1.6100 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.9300 0.0000 C 0 0 0 0 0 0 0.8000 -1.3900 0.0000 C 0 0 0 0 0 0 1.6100 -0.9300 0.0000 C 0 0 0 0 0 0 1.6100 0.0000 0.0000 C 0 0 0 0 0 0 0.8000 0.4600 0.0000 C 0 0 0 0 0 0 2.4100 -1.3900 0.0000 O 0 0 0 0 0 0 3.2200 -0.9300 0.0000 C 0 0 0 0 0 0 4.0200 -1.3900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 16 17 1 0 M END > (8097) R636991 > (8097) C13H12N2OS > (8097) 244.317153930664 > (8097) > (8097) 102 > (8097) A > (8097) 4 > (8097) MyriaScreenII > (8097) http://myriascreen.com/ > (8097) c1csc2n1cc(n2)c1ccc(cc1)OCC > (8097) 4-ethoxy-1-imidazo[2,1-b]1,3-thiazolin-6-ylbenzene > (8097) 3 > (8097) 4 > (8097) 1 > (8097) -4.50572347640991 > (8097) 4.58671855926514 > (8097) 1 > (8097) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.9800 0.4000 0.0000 S 0 0 0 0 0 0 -2.7700 0.8600 0.0000 C 0 0 0 0 0 0 -2.7700 1.7700 0.0000 C 0 0 0 0 0 0 -1.1900 1.7700 0.0000 C 0 0 0 0 0 0 -1.1900 0.8600 0.0000 C 0 0 0 0 0 0 -0.4000 0.4000 0.0000 C 0 0 0 0 0 0 0.3900 0.8500 0.0000 N 0 0 0 0 0 0 1.1900 0.4000 0.0000 C 0 0 0 0 0 0 1.1900 -0.5200 0.0000 C 0 0 0 0 0 0 1.9800 -0.9800 0.0000 S 0 0 0 0 0 0 2.7700 -0.5200 0.0000 C 0 0 0 0 0 0 2.7700 0.4000 0.0000 C 0 0 0 0 0 0 1.5200 -1.7700 0.0000 O 0 0 0 0 0 0 2.4400 -1.7700 0.0000 O 0 0 0 0 0 0 -0.4000 -0.5200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 15 2 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 10 13 2 0 10 14 2 0 11 12 1 0 M END > (8098) R638943 > (8098) C9H11NO3S2 > (8098) 245.323272705078 > (8098) > (8098) 102 > (8098) B > (8098) 4 > (8098) MyriaScreenII > (8098) http://myriascreen.com/ > (8098) s1cccc1C(NC1CS(CC1)(=O)=O)=O > (8098) N-(1,1-dioxothiolan-3-yl)-2-thienylcarboxamide > (8098) 4 > (8098) 4 > (8098) 2 > (8098) -2.85635685920715 > (8098) -0.250611215829849 > (8098) 3 > (8098) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -2.1600 -1.7500 0.0000 N 0 0 0 0 0 0 -2.1600 -2.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -3.2500 0.0000 N 0 0 0 0 0 0 -0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 3.2500 0.0000 C 0 0 0 0 0 0 -2.1600 3.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 O 0 0 0 0 0 0 2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 O 0 0 0 0 0 0 0.4400 -3.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -3.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 23 2 0 3 4 1 0 4 5 2 0 4 22 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 13 15 1 0 16 17 1 0 16 21 2 0 17 18 1 0 18 19 1 0 18 20 1 0 M END > (8099) R640913 > (8099) C18H24N2O3 > (8099) 316.400238037109 > (8099) > (8099) 102 > (8099) C > (8099) 4 > (8099) MyriaScreenII > (8099) http://myriascreen.com/ > (8099) N1C(NC(=C(C1c1ccc(cc1)C(C)C)C(OC(C)C)=O)C)=O > (8099) methylethyl 4-methyl-6-[4-(methylethyl)phenyl]-2-oxo-1,3,6-trihydropyrimidine- 5-carboxylate > (8099) 5 > (8099) 4 > (8099) 3 > (8099) -4.87291431427002 > (8099) 5.13014841079712 > (8099) 3 > (8099) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.4200 -0.9600 0.0000 S 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 1.2500 0.4800 0.0000 N 0 0 0 0 0 0 1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 1.7500 -0.7700 0.0000 S 0 0 0 0 0 0 2.0900 0.9600 0.0000 C 0 0 0 0 0 0 2.0900 1.9300 0.0000 C 0 0 0 0 0 0 2.9200 2.4100 0.0000 C 0 0 0 0 0 0 1.2500 2.4100 0.0000 C 0 0 0 0 0 0 -1.2500 0.9600 0.0000 O 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 -2.0900 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 0.4800 0.0000 C 0 0 0 0 0 0 -2.9200 0.9600 0.0000 C 0 0 0 0 0 0 -3.7500 0.4800 0.0000 C 0 0 0 0 0 0 -3.7500 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9200 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 12 2 0 3 4 1 0 3 11 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 10 1 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (8100) R641782 > (8100) C14H19NOS2 > (8100) 281.442993164063 > (8100) > (8100) 102 > (8100) D > (8100) 4 > (8100) MyriaScreenII > (8100) http://myriascreen.com/ > (8100) S1\C(C(N(C1=S)CC(C)C)=O)=C\C1CCC=CC1 > (8100) 5-(cyclohex-3-enylmethylene)-3-(2-methylpropyl)-2-thioxo-1,3-thiazolidin-4-one > (8100) 2 > (8100) 4 > (8100) 3 > (8100) -4.51766443252563 > (8100) 3.95665955543518 > (8100) 1 > (8100) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.4200 -0.9700 0.0000 S 0 0 0 0 0 0 -1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 1.2500 -0.9700 0.0000 S 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 2.0900 0.4800 0.0000 C 0 0 0 0 0 0 2.9300 0.9700 0.0000 C 0 0 0 0 0 0 3.7700 0.4800 0.0000 C 0 0 0 0 0 0 3.7700 -0.4800 0.0000 C 0 0 0 0 0 0 4.6000 -0.9700 0.0000 C 0 0 0 0 0 0 -2.0900 0.9700 0.0000 O 0 0 0 0 0 0 -2.0900 -0.9700 0.0000 C 0 0 0 0 0 0 -2.9300 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9300 0.4800 0.0000 C 0 0 0 0 0 0 -3.7700 0.9700 0.0000 C 0 0 0 0 0 0 -4.6000 0.4800 0.0000 C 0 0 0 0 0 0 -4.6000 -0.4800 0.0000 C 0 0 0 0 0 0 -3.7700 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 14 2 0 3 4 1 0 3 13 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (8101) R643157 > (8101) C16H23NOS2 > (8101) 309.496765136719 > (8101) > (8101) 102 > (8101) E > (8101) 4 > (8101) MyriaScreenII > (8101) http://myriascreen.com/ > (8101) S1\C(C(N(C1=S)CCCCCC)=O)=C\C1CCC=CC1 > (8101) 5-(cyclohex-3-enylmethylene)-3-hexyl-2-thioxo-1,3-thiazolidin-4-one > (8101) 2 > (8101) 4 > (8101) 6 > (8101) -4.97979068756104 > (8101) 4.95093727111816 > (8101) 1 > (8101) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.5000 0.0000 N 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 O 0 0 0 0 0 0 1.3000 -1.5000 0.0000 N 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 4.7600 0.5000 0.0000 Cl 0 0 0 0 0 0 4.7600 -1.5000 0.0000 Cl 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -2.1600 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 0.0000 0.0000 C 0 0 0 0 0 0 -3.9000 1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 11 1 0 9 10 2 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 19 20 1 0 19 21 2 0 M END > (8102) R644838 > (8102) C15H12Cl2N2O2 > (8102) 323.177947998047 > (8102) > (8102) 102 > (8102) F > (8102) 4 > (8102) MyriaScreenII > (8102) http://myriascreen.com/ > (8102) N(C(=O)Nc1cc(c(cc1)Cl)Cl)c1ccc(cc1)C(C)=O > (8102) N-(4-acetylphenyl)[(3,4-dichlorophenyl)amino]carboxamide > (8102) 4 > (8102) 4 > (8102) 0 > (8102) -4.56323194503784 > (8102) 4.56210708618164 > (8102) 2 > (8102) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 O 0 0 0 0 0 0 0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 4.3300 1.0000 0.0000 Cl 0 0 0 0 0 0 4.3300 -1.0000 0.0000 Cl 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 11 1 0 9 10 2 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 M END > (8103) R644846 > (8103) C13H11Cl2N3O > (8103) 296.155364990234 > (8103) > (8103) 102 > (8103) G > (8103) 4 > (8103) MyriaScreenII > (8103) http://myriascreen.com/ > (8103) N(C(=O)Nc1cc(c(cc1)Cl)Cl)c1cccc(n1)C > (8103) [(3,4-dichlorophenyl)amino]-N-(6-methyl(2-pyridyl))carboxamide > (8103) 4 > (8103) 4 > (8103) 0 > (8103) -4.3613977432251 > (8103) 4.28699731826782 > (8103) 1 > (8103) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -3.1900 1.3800 0.0000 C 0 0 0 0 0 0 -3.1900 0.4600 0.0000 C 0 0 0 0 0 0 -2.3900 0.0000 0.0000 N 0 0 0 0 0 0 -1.5900 0.4600 0.0000 C 0 0 0 0 0 0 -1.5900 1.3800 0.0000 S 0 0 0 0 0 0 -0.8000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.4600 0.0000 C 0 0 0 0 0 0 0.8000 0.0000 0.0000 C 0 0 0 0 0 0 0.8000 -0.9200 0.0000 C 0 0 0 0 0 0 2.3900 -0.9200 0.0000 N 0 0 0 0 0 0 2.3900 0.0000 0.0000 C 0 0 0 0 0 0 1.5900 0.4600 0.0000 O 0 0 0 0 0 0 3.1900 0.4600 0.0000 S 0 0 0 0 0 0 3.1900 -1.3800 0.0000 C 0 0 0 0 0 0 0.0000 -1.3800 0.0000 O 0 0 0 0 0 0 -2.3900 -0.9200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 12 1 0 9 10 1 0 9 15 2 0 10 11 1 0 10 14 1 0 11 12 1 0 11 13 2 0 M END > (8104) R645877 > (8104) C10H12N2O2S2 > (8104) 256.349548339844 > (8104) > (8104) 102 > (8104) H > (8104) 4 > (8104) MyriaScreenII > (8104) http://myriascreen.com/ > (8104) C1CN(\C(S1)=C\C=C1\C(N(C(O1)=S)C)=O)C > (8104) 3-methyl-5-[2-(3-methyl(1,3-thiazolidin-2-ylidene))ethylidene]-2-thioxo-1,3-ox azolidin-4-one > (8104) 4 > (8104) 4 > (8104) 1 > (8104) -3.25868511199951 > (8104) 0.498950213193893 > (8104) 2 > (8104) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -3.3000 0.4800 0.0000 C 0 0 0 0 0 0 -3.3000 -0.4800 0.0000 C 0 0 0 0 0 0 -2.4700 -0.9500 0.0000 N 0 0 0 0 0 0 -1.6500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6500 0.4800 0.0000 C 0 0 0 0 0 0 -0.8200 0.9500 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8200 0.9500 0.0000 N 0 0 0 0 0 0 1.6500 0.4800 0.0000 C 0 0 0 0 0 0 2.4700 0.9500 0.0000 C 0 0 0 0 0 0 3.3000 0.4800 0.0000 C 0 0 0 0 0 0 3.3000 -0.4800 0.0000 C 0 0 0 0 0 0 4.1200 -0.9500 0.0000 N 0 0 0 0 0 0 4.9500 -0.4800 0.0000 C 0 0 0 0 0 0 4.9500 0.4800 0.0000 C 0 0 0 0 0 0 5.7700 0.9500 0.0000 C 0 0 0 0 0 0 6.6000 0.4800 0.0000 C 0 0 0 0 0 0 6.6000 -0.4800 0.0000 C 0 0 0 0 0 0 5.7700 -0.9500 0.0000 C 0 0 0 0 0 0 1.6500 -0.4800 0.0000 O 0 0 0 0 0 0 -4.1200 -0.9500 0.0000 C 0 0 0 0 0 0 -4.9500 -0.4800 0.0000 C 0 0 0 0 0 0 -4.9500 0.4800 0.0000 C 0 0 0 0 0 0 -4.1200 0.9500 0.0000 C 0 0 0 0 0 0 -5.7700 0.9500 0.0000 O 0 0 0 0 0 0 -6.6000 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 20 2 0 10 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 M END > (8105) R646156 > (8105) C21H21N3O2 > (8105) 347.416748046875 > (8105) > (8105) 102 > (8105) A > (8105) 5 > (8105) MyriaScreenII > (8105) http://myriascreen.com/ > (8105) c12c([nH]cc2CCNC(Cc2c[nH]c3c2cccc3)=O)ccc(c1)OC > (8105) 2-indol-3-yl-N-[2-(5-methoxyindol-3-yl)ethyl]acetamide > (8105) 5 > (8105) 4 > (8105) 6 > (8105) -4.95777654647827 > (8105) 4.65847253799438 > (8105) 2 > (8105) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 O 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 O 0 0 0 0 0 0 -1.3000 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 O 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.5000 0.0000 O 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 1 0 4 7 1 0 4 8 1 0 5 6 2 0 9 10 2 0 9 15 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 18 20 2 0 M END > (8106) R646415 > (8106) C15H16O5 > (8106) 276.289031982422 > (8106) > (8106) 102 > (8106) B > (8106) 5 > (8106) MyriaScreenII > (8106) http://myriascreen.com/ > (8106) c12c(OC(C=C1)(C)C)c(ccc2OC)C(=O)CC(O)=O > (8106) 3-(5-methoxy-2,2-dimethyl(2H-chromen-8-yl))-3-oxopropanoic acid > (8106) 5 > (8106) 4 > (8106) 5 > (8106) -3.7905638217926 > (8106) 2.38693952560425 > (8106) 5 > (8106) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 N 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 N 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 1 0 3 12 1 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 7 10 1 0 8 9 3 0 10 11 3 0 12 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 M END > (8107) R646490 > (8107) C15H13N3 > (8107) 235.288436889648 > (8107) > (8107) 102 > (8107) C > (8107) 5 > (8107) MyriaScreenII > (8107) http://myriascreen.com/ > (8107) c12c(n(\c(cc1)=C(\C#N)C#N)CC)ccc(c2)C > (8107) (1-ethyl-6-methyl-2-hydroquinolylidene)methane-1,1-dicarbonitrile > (8107) 3 > (8107) 4 > (8107) 1 > (8107) -3.99538254737854 > (8107) 2.83110594749451 > (8107) 0 > (8107) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -2.4600 -0.9500 0.0000 C 0 0 0 0 0 0 -2.4600 -1.8900 0.0000 C 0 0 0 0 0 0 -0.8200 -1.8900 0.0000 N 0 0 0 0 0 0 -0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 -1.6400 -0.4700 0.0000 S 0 0 0 0 0 0 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 0.8200 -0.9500 0.0000 S 0 0 0 0 0 0 1.6400 -0.4700 0.0000 C 0 0 0 0 0 0 1.6400 0.4700 0.0000 N 0 0 0 0 0 0 0.0000 0.4700 0.0000 C 0 0 0 0 0 0 -0.8200 0.9500 0.0000 O 0 0 0 0 0 0 2.4600 0.9500 0.0000 C 0 0 0 0 0 0 3.2800 0.4700 0.0000 C 0 0 0 0 0 0 4.1000 0.9500 0.0000 C 0 0 0 0 0 0 4.1000 1.8900 0.0000 C 0 0 0 0 0 0 3.2800 2.3700 0.0000 C 0 0 0 0 0 0 2.4600 1.8900 0.0000 C 0 0 0 0 0 0 2.4600 -0.9500 0.0000 S 0 0 0 0 0 0 0.0000 -2.3700 0.0000 C 0 0 0 0 0 0 -3.2800 -2.3700 0.0000 C 0 0 0 0 0 0 -4.1000 -1.8900 0.0000 C 0 0 0 0 0 0 -4.1000 -0.9500 0.0000 C 0 0 0 0 0 0 -3.2800 -0.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (8108) R646628 > (8108) C17H18N2OS3 > (8108) 362.540802001953 > (8108) > (8108) 102 > (8108) D > (8108) 5 > (8108) MyriaScreenII > (8108) http://myriascreen.com/ > (8108) c12c(cccc2)n(\c(s1)=C1/SC(N(C1=O)C1CCCCC1)=S)C > (8108) 3-cyclohexyl-5-(3-methyl(3-hydrobenzothiazol-2-ylidene))-2-thioxo-1,3-thiazoli din-4-one > (8108) 3 > (8108) 4 > (8108) 1 > (8108) -4.8766016960144 > (8108) 3.95464611053467 > (8108) 1 > (8108) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.9500 -0.2400 0.0000 C 0 0 0 0 0 0 -1.9500 -1.1900 0.0000 C 0 0 0 0 0 0 -0.3000 -1.1900 0.0000 N 0 0 0 0 0 0 -0.3000 -0.2400 0.0000 C 0 0 0 0 0 0 -1.1200 0.2400 0.0000 S 0 0 0 0 0 0 0.5200 0.2400 0.0000 C 0 0 0 0 0 0 1.3400 -0.2400 0.0000 C 0 0 0 0 0 0 2.1700 0.2400 0.0000 C 0 0 0 0 0 0 2.9900 -0.2400 0.0000 C 0 0 0 0 0 0 3.8100 1.1900 0.0000 N 0 0 0 0 0 0 2.9900 1.6600 0.0000 C 0 0 0 0 0 0 2.1700 1.1900 0.0000 S 0 0 0 0 0 0 2.9900 2.6100 0.0000 S 0 0 0 0 0 0 4.7600 1.1900 0.0000 C 0 0 0 0 0 0 5.2400 2.0100 0.0000 C 0 0 0 0 0 0 2.9900 -1.1900 0.0000 O 0 0 0 0 0 0 1.3400 -1.1900 0.0000 C 0 0 0 0 0 0 2.1700 -1.6600 0.0000 C 0 0 0 0 0 0 0.5200 -1.6600 0.0000 C 0 0 0 0 0 0 0.5200 -2.6100 0.0000 C 0 0 0 0 0 0 -2.7700 -1.6600 0.0000 C 0 0 0 0 0 0 -3.5900 -1.1900 0.0000 C 0 0 0 0 0 0 -3.5900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.7700 0.2400 0.0000 C 0 0 0 0 0 0 -4.4200 -1.6600 0.0000 O 0 0 0 0 0 0 -4.4200 -2.6100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 7 17 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 16 2 0 10 11 1 0 10 14 1 0 11 12 1 0 11 13 2 0 14 15 1 0 17 18 1 0 19 20 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 1 0 M END > (8109) R646687 > (8109) C19H22N2O2S3 > (8109) 406.593963623047 > (8109) > (8109) 102 > (8109) E > (8109) 5 > (8109) MyriaScreenII > (8109) http://myriascreen.com/ > (8109) c12c(cc(cc2)OC)n(\c(s1)=C/C(=C1\C(N(C(S1)=S)CC)=O)CC)CC > (8109) 3-ethyl-5-[1-ethyl-2-(3-ethyl-5-methoxy(3-hydrobenzothiazol-2-ylidene))ethylid ene]-2-thioxo-1,3-thiazolidin-4-one > (8109) 4 > (8109) 4 > (8109) 5 > (8109) -5.20486927032471 > (8109) 4.3244948387146 > (8109) 2 > (8109) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.4300 -0.2400 0.0000 C 0 0 0 0 0 0 -2.4300 -1.1900 0.0000 C 0 0 0 0 0 0 -0.7800 -1.1900 0.0000 N 0 0 0 0 0 0 -0.7800 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6000 0.2400 0.0000 S 0 0 0 0 0 0 0.0500 0.2400 0.0000 C 0 0 0 0 0 0 0.8700 -0.2400 0.0000 C 0 0 0 0 0 0 1.7000 0.2400 0.0000 C 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 3.3400 1.1900 0.0000 N 0 0 0 0 0 0 2.5200 1.6700 0.0000 C 0 0 0 0 0 0 1.7000 1.1900 0.0000 S 0 0 0 0 0 0 2.5200 2.6200 0.0000 S 0 0 0 0 0 0 4.3000 1.1900 0.0000 C 0 0 0 0 0 0 4.7700 2.0100 0.0000 C 0 0 0 0 0 0 5.7200 2.0100 0.0000 C 0 0 0 0 0 0 2.5200 -1.1900 0.0000 O 0 0 0 0 0 0 0.8700 -1.1900 0.0000 C 0 0 0 0 0 0 1.7000 -1.6700 0.0000 C 0 0 0 0 0 0 0.0500 -1.6700 0.0000 C 0 0 0 0 0 0 0.0500 -2.6200 0.0000 C 0 0 0 0 0 0 -3.2500 -1.6700 0.0000 C 0 0 0 0 0 0 -4.0800 -1.1900 0.0000 C 0 0 0 0 0 0 -4.0800 -0.2400 0.0000 C 0 0 0 0 0 0 -3.2500 0.2400 0.0000 C 0 0 0 0 0 0 -4.9000 -1.6700 0.0000 O 0 0 0 0 0 0 -4.9000 -2.6200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 7 18 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 17 2 0 10 11 1 0 10 14 1 0 11 12 1 0 11 13 2 0 14 15 1 0 15 16 2 0 18 19 1 0 20 21 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 26 27 1 0 M END > (8110) R646695 > (8110) C20H22N2O2S3 > (8110) 418.604949951172 > (8110) > (8110) 102 > (8110) F > (8110) 5 > (8110) MyriaScreenII > (8110) http://myriascreen.com/ > (8110) c12c(cc(cc2)OC)n(\c(s1)=C/C(=C1\C(N(C(S1)=S)CC=C)=O)CC)CC > (8110) 5-[1-ethyl-2-(3-ethyl-5-methoxy(3-hydrobenzothiazol-2-ylidene))ethylidene]-3-p rop-2-enyl-2-thioxo-1,3-thiazolidin-4-one > (8110) 4 > (8110) 4 > (8110) 6 > (8110) -5.36624670028687 > (8110) 4.62754726409912 > (8110) 2 > (8110) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -2.6700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.6700 -1.1900 0.0000 C 0 0 0 0 0 0 -1.0200 -1.1900 0.0000 N 0 0 0 0 0 0 -1.0200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.8400 0.2400 0.0000 S 0 0 0 0 0 0 -0.1900 0.2400 0.0000 C 0 0 0 0 0 0 0.6300 -0.2400 0.0000 C 0 0 0 0 0 0 1.4600 0.2400 0.0000 C 0 0 0 0 0 0 2.2900 -0.2400 0.0000 C 0 0 0 0 0 0 3.1100 1.1900 0.0000 N 0 0 0 0 0 0 2.2900 1.6700 0.0000 C 0 0 0 0 0 0 1.4600 1.1900 0.0000 S 0 0 0 0 0 0 2.2900 2.6200 0.0000 S 0 0 0 0 0 0 4.0600 1.1900 0.0000 C 0 0 0 0 0 0 4.5400 2.0200 0.0000 C 0 0 0 0 0 0 5.5000 2.0200 0.0000 C 0 0 0 0 0 0 5.9700 1.1900 0.0000 C 0 0 0 0 0 0 2.2900 -1.1900 0.0000 O 0 0 0 0 0 0 0.6300 -1.1900 0.0000 C 0 0 0 0 0 0 1.4600 -1.6700 0.0000 C 0 0 0 0 0 0 -0.1900 -1.6700 0.0000 C 0 0 0 0 0 0 -0.1900 -2.6200 0.0000 C 0 0 0 0 0 0 -3.4900 -1.6700 0.0000 C 0 0 0 0 0 0 -4.3200 -1.1900 0.0000 C 0 0 0 0 0 0 -4.3200 -0.2400 0.0000 C 0 0 0 0 0 0 -3.4900 0.2400 0.0000 C 0 0 0 0 0 0 -5.1500 -1.6700 0.0000 O 0 0 0 0 0 0 -5.1500 -2.6200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 7 19 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 18 2 0 10 11 1 0 10 14 1 0 11 12 1 0 11 13 2 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 1 0 21 22 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 27 28 1 0 M END > (8111) R646709 > (8111) C21H26N2O2S3 > (8111) 434.647705078125 > (8111) > (8111) 102 > (8111) G > (8111) 5 > (8111) MyriaScreenII > (8111) http://myriascreen.com/ > (8111) c12c(cc(cc2)OC)n(\c(s1)=C/C(=C1\C(N(C(S1)=S)CCCC)=O)CC)CC > (8111) 3-butyl-5-[1-ethyl-2-(3-ethyl-5-methoxy(3-hydrobenzothiazol-2-ylidene))ethylid ene]-2-thioxo-1,3-thiazolidin-4-one > (8111) 4 > (8111) 4 > (8111) 7 > (8111) -5.66675186157227 > (8111) 5.318528175354 > (8111) 2 > (8111) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.9500 -0.2400 0.0000 C 0 0 0 0 0 0 -1.9500 -1.1900 0.0000 C 0 0 0 0 0 0 -0.3000 -1.1900 0.0000 N 0 0 0 0 0 0 -0.3000 -0.2400 0.0000 C 0 0 0 0 0 0 -1.1200 0.2400 0.0000 S 0 0 0 0 0 0 0.5200 0.2400 0.0000 C 0 0 0 0 0 0 1.3400 -0.2400 0.0000 C 0 0 0 0 0 0 2.1700 0.2400 0.0000 C 0 0 0 0 0 0 2.9900 -0.2400 0.0000 C 0 0 0 0 0 0 3.8100 1.1900 0.0000 N 0 0 0 0 0 0 2.9900 1.6600 0.0000 C 0 0 0 0 0 0 2.1700 1.1900 0.0000 O 0 0 0 0 0 0 2.9900 2.6100 0.0000 S 0 0 0 0 0 0 4.7600 1.1900 0.0000 C 0 0 0 0 0 0 5.2400 2.0100 0.0000 C 0 0 0 0 0 0 2.9900 -1.1900 0.0000 O 0 0 0 0 0 0 1.3400 -1.1900 0.0000 C 0 0 0 0 0 0 2.1700 -1.6600 0.0000 C 0 0 0 0 0 0 0.5200 -1.6600 0.0000 C 0 0 0 0 0 0 0.5200 -2.6100 0.0000 C 0 0 0 0 0 0 -2.7700 -1.6600 0.0000 C 0 0 0 0 0 0 -3.5900 -1.1900 0.0000 C 0 0 0 0 0 0 -3.5900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.7700 0.2400 0.0000 C 0 0 0 0 0 0 -4.4200 -1.6600 0.0000 O 0 0 0 0 0 0 -4.4200 -2.6100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 7 17 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 16 2 0 10 11 1 0 10 14 1 0 11 12 1 0 11 13 2 0 14 15 1 0 17 18 1 0 19 20 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 1 0 M END > (8112) R646717 > (8112) C19H22N2O3S2 > (8112) 390.527374267578 > (8112) > (8112) 102 > (8112) H > (8112) 5 > (8112) MyriaScreenII > (8112) http://myriascreen.com/ > (8112) c12c(cc(cc2)OC)n(\c(s1)=C/C(=C1\C(N(C(O1)=S)CC)=O)CC)CC > (8112) 3-ethyl-5-[1-ethyl-2-(3-ethyl-5-methoxy(3-hydrobenzothiazol-2-ylidene))ethylid ene]-2-thioxo-1,3-oxazolidin-4-one > (8112) 5 > (8112) 4 > (8112) 5 > (8112) -4.89947319030762 > (8112) 3.63404679298401 > (8112) 3 > (8112) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 N 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 3 0 17 18 3 0 M END > (8113) R647543 > (8113) C15H19N3 > (8113) 241.336074829102 > (8113) > (8113) 102 > (8113) A > (8113) 6 > (8113) MyriaScreenII > (8113) http://myriascreen.com/ > (8113) C1(=C(NC(=C(C1C1CCCCC1)C#N)C)C)C#N > (8113) 4-cyclohexyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile > (8113) 3 > (8113) 4 > (8113) 1 > (8113) -4.12146902084351 > (8113) 3.46637415885925 > (8113) 0 > (8113) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 N 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 O 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 O 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 O 0 0 0 0 0 0 -3.4600 -2.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 13 16 2 0 14 15 1 0 18 19 1 0 19 20 1 0 19 23 1 0 19 24 1 0 20 21 1 0 21 22 2 0 M END > (8114) R647586 > (8114) C20H29NO3 > (8114) 331.455200195313 > (8114) > (8114) 102 > (8114) B > (8114) 6 > (8114) MyriaScreenII > (8114) http://myriascreen.com/ > (8114) C12=C(NC(=C(C1C1CCCCC1)C(OC)=O)C)CC(CC2=O)(C)C > (8114) methyl 4-cyclohexyl-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carb oxylate > (8114) 4 > (8114) 4 > (8114) 3 > (8114) -5.14207696914673 > (8114) 5.42479419708252 > (8114) 3 > (8114) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 N 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 3.4600 -2.5000 0.0000 C 0 0 0 0 0 0 3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 O 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 O 0 0 0 0 0 0 -3.4600 -2.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 13 19 2 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 20 21 1 0 21 22 1 0 21 25 1 0 21 26 1 0 22 23 1 0 23 24 2 0 M END > (8115) R647624 > (8115) C23H33NO2 > (8115) 355.520568847656 > (8115) > (8115) 102 > (8115) C > (8115) 6 > (8115) MyriaScreenII > (8115) http://myriascreen.com/ > (8115) C12=C(NC3=C(C1C1CCCCC1)C(CC(C3)(C)C)=O)CC(CC2=O)(C)C > (8115) 9-cyclohexyl-3,3,6,6-tetramethyl-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione > (8115) 3 > (8115) 3 > (8115) 1 > (8115) -5.59177494049072 > (8115) 6.30528259277344 > (8115) 2 > (8115) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.1700 -1.0000 0.0000 N 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 N 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 O 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 O 0 0 0 0 0 0 0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 19 2 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 1 0 M END > (8116) R647675 > (8116) C14H22N2O3 > (8116) 266.340362548828 > (8116) > (8116) 102 > (8116) D > (8116) 6 > (8116) MyriaScreenII > (8116) http://myriascreen.com/ > (8116) N1C(NC(=C(C1C1CCCCC1)C(OCC)=O)C)=O > (8116) ethyl 6-cyclohexyl-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate > (8116) 5 > (8116) 4 > (8116) 4 > (8116) -4.20407676696777 > (8116) 3.87296438217163 > (8116) 3 > (8116) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -2.5000 1.9200 0.0000 C 0 0 0 0 0 0 -2.5000 0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 1.9200 0.0000 C 0 0 0 0 0 0 -1.6600 2.4000 0.0000 C 0 0 0 0 0 0 0.0000 2.4000 0.0000 C 0 0 0 0 0 0 0.8300 1.9200 0.0000 C 0 0 0 0 0 0 0.8300 0.9600 0.0000 N 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 S 0 0 0 0 0 0 0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 0.8300 -1.9200 0.0000 S 0 0 0 0 0 0 1.6600 -2.4000 0.0000 C 0 0 0 0 0 0 2.5000 -1.9200 0.0000 C 0 0 0 0 0 0 1.6600 -0.4800 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (8117) R647772 > (8117) C12H10N2S2 > (8117) 246.356872558594 > (8117) > (8117) 102 > (8117) E > (8117) 6 > (8117) MyriaScreenII > (8117) http://myriascreen.com/ > (8117) c1ccc2c(c1)ccnc2SC=1SCCN1 > (8117) 2-isoquinolylthio-1,3-thiazoline > (8117) 2 > (8117) 4 > (8117) 2 > (8117) -4.26969194412231 > (8117) 3.72621440887451 > (8117) 0 > (8117) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 N 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 N 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 N 0 0 0 0 0 0 3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (8118) R647853 > (8118) C14H19N3 > (8118) 229.325073242188 > (8118) > (8118) 102 > (8118) F > (8118) 6 > (8118) MyriaScreenII > (8118) http://myriascreen.com/ > (8118) c12c(c(ncc1)NCCCN(C)C)cccc2 > (8118) [3-(isoquinolylamino)propyl]dimethylamine > (8118) 3 > (8118) 4 > (8118) 3 > (8118) -4.23248195648193 > (8118) 3.67922520637512 > (8118) 0 > (8118) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 O 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 N 0 0 0 0 0 0 2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 Cl 0 0 0 0 0 0 2.1700 2.5000 0.0000 Cl 0 0 0 0 0 0 -3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 23 1 0 2 24 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 13 1 0 10 11 1 0 10 12 1 0 13 14 3 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 M END > (8119) R648108 > (8119) C19H18Cl2N2O > (8119) 361.270202636719 > (8119) > (8119) 102 > (8119) G > (8119) 6 > (8119) MyriaScreenII > (8119) http://myriascreen.com/ > (8119) C1C(CC2=C(C1=O)C(C(=C(N2)C)C#N)c1cccc(c1Cl)Cl)(C)C > (8119) 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-c arbonitrile > (8119) 3 > (8119) 4 > (8119) 1 > (8119) -5.09243631362915 > (8119) 5.26553297042847 > (8119) 1 > (8119) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 22 0 0 1 0 0 0 0 0999 V2000 -2.5100 -1.9300 0.0000 O 0 0 0 0 0 0 -2.5100 -0.9600 0.0000 C 0 0 0 0 0 0 -3.3400 -0.4800 0.0000 C 0 0 1 0 0 0 -3.9000 -0.1500 0.0000 H 0 0 0 0 0 0 -4.1800 -1.9200 0.0000 N 0 0 0 0 0 0 -3.3400 -2.4000 0.0000 C 0 0 0 0 0 0 -3.3500 -3.3700 0.0000 C 0 0 0 0 0 0 -2.5100 -3.8500 0.0000 C 0 0 0 0 0 0 -2.5100 -4.8200 0.0000 N 0 0 0 0 0 0 -1.6800 -5.3000 0.0000 C 0 0 0 0 0 0 -0.8400 -4.8200 0.0000 C 0 0 2 0 0 0 -0.2800 -4.4900 0.0000 H 0 0 0 0 0 0 -0.0100 -5.3000 0.0000 C 0 0 0 0 0 0 -0.0100 -6.2700 0.0000 C 0 0 0 0 0 0 0.8300 -4.8200 0.0000 C 0 0 0 0 0 0 -0.8400 -5.7800 0.0000 C 0 0 0 0 0 0 -0.8400 -3.8500 0.0000 N 0 0 0 0 0 0 -1.6800 -3.3700 0.0000 O 0 0 0 0 0 0 -3.3400 0.4900 0.0000 C 0 0 0 0 0 0 -4.1800 0.0100 0.0000 C 0 0 0 0 0 0 -3.3400 1.4500 0.0000 C 0 0 0 0 0 0 -2.5000 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 3 2 1 0 3 4 1 6 3 5 1 0 3 19 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 11 10 1 0 11 12 1 6 11 13 1 0 11 17 1 0 13 14 1 0 13 15 1 0 13 16 1 0 19 20 1 0 19 21 1 0 19 22 1 0 M END > (8120) R648310 > (8120) C15H29N3O2 > (8120) 283.414276123047 > (8120) > (8120) 102 > (8120) H > (8120) 6 > (8120) MyriaScreenII > (8120) http://myriascreen.com/ > (8120) O1C[C@@H](N=C1CC(NC[C@H](C(C)(C)C)N)=O)C(C)(C)C > (8120) N-((2S)-2-amino-3,3-dimethylbutyl)-2-[(4S)-4-(tert-butyl)(1,3-oxazolin-2-yl)]a cetamide > (8120) 5 > (8120) 4 > (8120) 4 > (8120) -4.06779479980469 > (8120) 2.94274163246155 > (8120) 2 > (8120) 3 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 -1.0100 0.4500 0.0000 C 0 0 0 0 0 0 -2.0000 0.4400 0.0000 C 0 0 0 0 0 0 -2.5000 1.3000 0.0000 N 0 0 0 0 0 0 -3.5000 1.3000 0.0000 C 0 0 0 0 0 0 -4.0000 2.1700 0.0000 C 0 0 0 0 0 0 -3.5000 3.0300 0.0000 C 0 0 0 0 0 0 -2.5000 3.0300 0.0000 C 0 0 0 0 0 0 -2.0100 2.1700 0.0000 C 0 0 0 0 0 0 -4.0000 3.9000 0.0000 C 0 0 0 0 0 0 -5.0000 3.9000 0.0000 C 0 0 0 0 0 0 -5.5000 3.0200 0.0000 C 0 0 0 0 0 0 -4.9900 2.1600 0.0000 C 0 0 0 0 0 0 -2.5000 -0.4200 0.0000 O 0 0 0 0 0 0 -0.5000 1.3200 0.0000 C 0 0 0 0 0 0 0.5100 1.3200 0.0000 C 0 0 0 0 0 0 1.0100 0.4500 0.0000 N 0 0 0 0 0 0 0.5100 -0.4200 0.0000 C 0 0 0 0 0 0 -0.5000 -0.4200 0.0000 C 0 0 0 0 0 0 -0.9900 -1.2900 0.0000 C 0 0 0 0 0 0 -0.4900 -2.1500 0.0000 C 0 0 0 0 0 0 0.5100 -2.1500 0.0000 C 0 0 0 0 0 0 1.0100 -1.2800 0.0000 C 0 0 0 0 0 0 2.0100 0.4500 0.0000 C 0 0 0 0 0 0 2.5100 -0.4200 0.0000 C 0 0 0 0 0 0 3.5100 -0.4300 0.0000 N 0 0 0 0 0 0 4.0000 -1.3000 0.0000 C 0 0 0 0 0 0 5.0000 -1.3000 0.0000 C 0 0 0 0 0 0 5.5000 -2.1800 0.0000 C 0 0 0 0 0 0 5.0000 -3.0300 0.0000 C 0 0 0 0 0 0 5.4900 -3.9000 0.0000 Cl 0 0 0 0 0 0 3.9900 -3.0300 0.0000 C 0 0 0 0 0 0 3.5000 -2.1600 0.0000 C 0 0 0 0 0 0 2.0100 -1.2900 0.0000 O 0 0 0 0 0 0 1.0000 2.1800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 18 1 0 2 3 1 0 2 13 2 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 2 0 5 12 1 0 6 7 1 0 6 9 1 0 7 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 15 16 1 0 15 34 2 0 16 17 1 0 16 23 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 1 0 24 25 1 0 24 33 2 0 25 26 1 0 26 27 2 0 26 32 1 0 27 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 2 0 M END > (8121) ST074797 > (8121) C27H22ClN3O3 > (8121) 471.942810058594 > (8121) > (8121) 102 > (8121) A > (8121) 7 > (8121) MyriaScreenII > (8121) http://myriascreen.com/ > (8121) c1(C(N2Cc3ccccc3CC2)=O)cc(=O)n(c2c1cccc2)CC(Nc1ccc(cc1)Cl)=O > (8121) N-(4-chlorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide > (8121) 6 > (8121) 4 > (8121) 3 > (8121) -5.8151273727417 > (8121) 5.56458425521851 > (8121) 3 > (8121) 1 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 0 0 0 0 0 0999 V2000 -0.7700 0.4400 0.0000 C 0 0 0 0 0 0 -1.7600 0.4400 0.0000 C 0 0 0 0 0 0 -2.2600 -0.4300 0.0000 N 0 0 0 0 0 0 -3.2600 -0.4300 0.0000 C 0 0 0 0 0 0 -3.7500 -1.3000 0.0000 C 0 0 0 0 0 0 -3.2400 -2.1700 0.0000 C 0 0 0 0 0 0 -2.2500 -2.1600 0.0000 C 0 0 0 0 0 0 -1.7600 -1.2900 0.0000 C 0 0 0 0 0 0 -3.7400 -3.0300 0.0000 C 0 0 0 0 0 0 -4.7400 -3.0400 0.0000 C 0 0 0 0 0 0 -5.2400 -2.1700 0.0000 C 0 0 0 0 0 0 -4.7400 -1.3100 0.0000 C 0 0 0 0 0 0 -2.2700 1.3000 0.0000 O 0 0 0 0 0 0 -0.2600 1.3100 0.0000 C 0 0 0 0 0 0 0.7500 1.3200 0.0000 C 0 0 0 0 0 0 1.2500 0.4400 0.0000 N 0 0 0 0 0 0 0.7500 -0.4300 0.0000 C 0 0 0 0 0 0 -0.2600 -0.4300 0.0000 C 0 0 0 0 0 0 -0.7500 -1.3000 0.0000 C 0 0 0 0 0 0 -0.2500 -2.1600 0.0000 C 0 0 0 0 0 0 0.7500 -2.1500 0.0000 C 0 0 0 0 0 0 1.2500 -1.2900 0.0000 C 0 0 0 0 0 0 2.2500 0.4400 0.0000 C 0 0 0 0 0 0 2.7500 -0.4300 0.0000 C 0 0 0 0 0 0 2.2600 -1.2900 0.0000 N 0 0 0 0 0 0 2.7600 -2.1600 0.0000 C 0 0 0 0 0 0 2.2600 -3.0300 0.0000 C 0 0 0 0 0 0 2.7600 -3.8900 0.0000 C 0 0 0 0 0 0 3.7600 -3.8900 0.0000 C 0 0 0 0 0 0 4.2600 -3.0400 0.0000 C 0 0 0 0 0 0 3.7600 -2.1600 0.0000 C 0 0 0 0 0 0 5.2600 -3.0400 0.0000 C 0 0 0 0 0 0 1.2600 -3.0400 0.0000 C 0 0 0 0 0 0 3.7500 -0.4300 0.0000 O 0 0 0 0 0 0 1.2400 2.1800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 18 1 0 2 3 1 0 2 13 2 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 2 0 5 12 1 0 6 7 1 0 6 9 1 0 7 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 15 16 1 0 15 35 2 0 16 17 1 0 16 23 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 1 0 24 25 1 0 24 34 2 0 25 26 1 0 26 27 2 0 26 31 1 0 27 28 1 0 27 33 1 0 28 29 2 0 29 30 1 0 30 31 2 0 30 32 1 0 M END > (8122) ST074799 > (8122) C29H27N3O3 > (8122) 465.551788330078 > (8122) > (8122) 102 > (8122) B > (8122) 7 > (8122) MyriaScreenII > (8122) http://myriascreen.com/ > (8122) c1(C(N2Cc3ccccc3CC2)=O)cc(=O)n(c2c1cccc2)CC(Nc1c(ccc(c1)C)C)=O > (8122) N-(2,5-dimethylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hyd roquinolyl]acetamide > (8122) 6 > (8122) 3 > (8122) 3 > (8122) -6.0345458984375 > (8122) 6.02341842651367 > (8122) 3 > (8122) 1 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 0 0 0 0 0 0999 V2000 -1.0100 0.4500 0.0000 C 0 0 0 0 0 0 -2.0000 0.4500 0.0000 C 0 0 0 0 0 0 -2.5000 -0.4100 0.0000 N 0 0 0 0 0 0 -3.5000 -0.4200 0.0000 C 0 0 0 0 0 0 -3.9900 -1.2900 0.0000 C 0 0 0 0 0 0 -3.4800 -2.1500 0.0000 C 0 0 0 0 0 0 -2.4900 -2.1400 0.0000 C 0 0 0 0 0 0 -2.0000 -1.2700 0.0000 C 0 0 0 0 0 0 -3.9800 -3.0200 0.0000 C 0 0 0 0 0 0 -4.9800 -3.0200 0.0000 C 0 0 0 0 0 0 -5.4800 -2.1500 0.0000 C 0 0 0 0 0 0 -4.9800 -1.2900 0.0000 C 0 0 0 0 0 0 -2.5100 1.3100 0.0000 O 0 0 0 0 0 0 -0.5000 1.3300 0.0000 C 0 0 0 0 0 0 0.5100 1.3300 0.0000 C 0 0 0 0 0 0 1.0100 0.4500 0.0000 N 0 0 0 0 0 0 0.5100 -0.4200 0.0000 C 0 0 0 0 0 0 -0.5000 -0.4200 0.0000 C 0 0 0 0 0 0 -0.9900 -1.2800 0.0000 C 0 0 0 0 0 0 -0.4900 -2.1400 0.0000 C 0 0 0 0 0 0 0.5100 -2.1400 0.0000 C 0 0 0 0 0 0 1.0100 -1.2700 0.0000 C 0 0 0 0 0 0 2.0100 0.4500 0.0000 C 0 0 0 0 0 0 2.5100 -0.4100 0.0000 C 0 0 0 0 0 0 2.0000 -1.2700 0.0000 N 0 0 0 0 0 0 2.5000 -2.1300 0.0000 C 0 0 0 0 0 0 3.4900 -2.1400 0.0000 C 0 0 0 0 0 0 3.9800 -3.0200 0.0000 C 0 0 0 0 0 0 5.0000 -3.0300 0.0000 C 0 0 0 0 0 0 5.5000 -3.9100 0.0000 N 0 0 0 0 0 0 3.4800 -3.8800 0.0000 C 0 0 0 0 0 0 2.4800 -3.8700 0.0000 C 0 0 0 0 0 0 1.9900 -2.9900 0.0000 C 0 0 0 0 0 0 3.5100 -0.4100 0.0000 O 0 0 0 0 0 0 1.0000 2.1900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 18 1 0 2 3 1 0 2 13 2 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 2 0 5 12 1 0 6 7 1 0 6 9 1 0 7 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 15 16 1 0 15 35 2 0 16 17 1 0 16 23 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 1 0 24 25 1 0 24 34 2 0 25 26 1 0 26 27 1 0 26 33 2 0 27 28 2 0 28 29 1 0 28 31 1 0 29 30 3 0 31 32 2 0 32 33 1 0 M END > (8123) ST074801 > (8123) C28H22N4O3 > (8123) 462.507843017578 > (8123) > (8123) 102 > (8123) C > (8123) 7 > (8123) MyriaScreenII > (8123) http://myriascreen.com/ > (8123) c1(C(N2Cc3ccccc3CC2)=O)cc(=O)n(c2c1cccc2)CC(Nc1cc(C#N)ccc1)=O > (8123) N-(3-cyanophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqui nolyl]acetamide > (8123) 7 > (8123) 4 > (8123) 3 > (8123) -5.49416542053223 > (8123) 4.45607566833496 > (8123) 3 > (8123) 1 $$$$ 12131116032D http://www.chemnavigator.com 36 40 0 0 0 0 0 0 0 0999 V2000 -0.2700 0.4300 0.0000 C 0 0 0 0 0 0 -1.2600 0.4300 0.0000 C 0 0 0 0 0 0 -1.7600 -0.4300 0.0000 N 0 0 0 0 0 0 -2.7600 -0.4400 0.0000 C 0 0 0 0 0 0 -3.2500 -1.3100 0.0000 C 0 0 0 0 0 0 -2.7400 -2.1700 0.0000 C 0 0 0 0 0 0 -1.7500 -2.1600 0.0000 C 0 0 0 0 0 0 -1.2600 -1.2900 0.0000 C 0 0 0 0 0 0 -3.2400 -3.0400 0.0000 C 0 0 0 0 0 0 -4.2400 -3.0400 0.0000 C 0 0 0 0 0 0 -4.7400 -2.1700 0.0000 C 0 0 0 0 0 0 -4.2400 -1.3100 0.0000 C 0 0 0 0 0 0 -1.7700 1.2900 0.0000 O 0 0 0 0 0 0 0.2400 1.3100 0.0000 C 0 0 0 0 0 0 1.2500 1.3100 0.0000 C 0 0 0 0 0 0 1.7500 0.4300 0.0000 N 0 0 0 0 0 0 1.2500 -0.4300 0.0000 C 0 0 0 0 0 0 0.2400 -0.4300 0.0000 C 0 0 0 0 0 0 -0.2500 -1.3000 0.0000 C 0 0 0 0 0 0 0.2500 -2.1600 0.0000 C 0 0 0 0 0 0 1.2500 -2.1600 0.0000 C 0 0 0 0 0 0 1.7500 -1.2900 0.0000 C 0 0 0 0 0 0 2.7500 0.4300 0.0000 C 0 0 0 0 0 0 3.2500 -0.4300 0.0000 C 0 0 0 0 0 0 2.7500 -1.3000 0.0000 N 0 0 0 0 0 0 3.2500 -2.1600 0.0000 C 0 0 0 0 0 0 4.2600 -2.1500 0.0000 C 0 0 0 0 0 0 4.7600 -3.0200 0.0000 C 0 0 0 0 0 0 4.2500 -3.8900 0.0000 C 0 0 0 0 0 0 3.2500 -3.8900 0.0000 C 0 0 0 0 0 0 2.7500 -3.0200 0.0000 C 0 0 0 0 0 0 1.7500 -3.0200 0.0000 C 0 0 0 0 0 0 1.2600 -3.8900 0.0000 C 0 0 0 0 0 0 4.7500 -1.2900 0.0000 C 0 0 0 0 0 0 4.2400 -0.4200 0.0000 O 0 0 0 0 0 0 1.7400 2.1700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 18 1 0 2 3 1 0 2 13 2 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 2 0 5 12 1 0 6 7 1 0 6 9 1 0 7 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 15 16 1 0 15 36 2 0 16 17 1 0 16 23 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 1 0 24 25 1 0 24 35 2 0 25 26 1 0 26 27 2 0 26 31 1 0 27 28 1 0 27 34 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 M END > (8124) ST074802 > (8124) C30H29N3O3 > (8124) 479.578674316406 > (8124) > (8124) 102 > (8124) D > (8124) 7 > (8124) MyriaScreenII > (8124) http://myriascreen.com/ > (8124) c1(C(N2Cc3ccccc3CC2)=O)cc(=O)n(c2c1cccc2)CC(Nc1c(cccc1CC)C)=O > (8124) N-(6-ethyl-2-methylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl )hydroquinolyl]acetamide > (8124) 6 > (8124) 3 > (8124) 4 > (8124) -6.27916479110718 > (8124) 6.56807088851929 > (8124) 3 > (8124) 1 $$$$ 12131116032D http://www.chemnavigator.com 36 40 0 0 0 0 0 0 0 0999 V2000 -0.2600 0.8800 0.0000 C 0 0 0 0 0 0 -1.2500 0.8800 0.0000 C 0 0 0 0 0 0 -1.7500 0.0100 0.0000 N 0 0 0 0 0 0 -2.7500 0.0100 0.0000 C 0 0 0 0 0 0 -3.2400 -0.8600 0.0000 C 0 0 0 0 0 0 -2.7300 -1.7300 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7200 0.0000 C 0 0 0 0 0 0 -1.2500 -0.8500 0.0000 C 0 0 0 0 0 0 -3.2200 -2.6000 0.0000 C 0 0 0 0 0 0 -4.2200 -2.6000 0.0000 C 0 0 0 0 0 0 -4.7300 -1.7300 0.0000 C 0 0 0 0 0 0 -4.2300 -0.8700 0.0000 C 0 0 0 0 0 0 -1.7600 1.7400 0.0000 O 0 0 0 0 0 0 0.2500 1.7500 0.0000 C 0 0 0 0 0 0 1.2600 1.7500 0.0000 C 0 0 0 0 0 0 1.7600 0.8800 0.0000 N 0 0 0 0 0 0 1.2600 0.0100 0.0000 C 0 0 0 0 0 0 0.2600 0.0100 0.0000 C 0 0 0 0 0 0 -0.2400 -0.8600 0.0000 C 0 0 0 0 0 0 0.2600 -1.7200 0.0000 C 0 0 0 0 0 0 1.2700 -1.7100 0.0000 C 0 0 0 0 0 0 1.7600 -0.8500 0.0000 C 0 0 0 0 0 0 2.7600 0.8800 0.0000 C 0 0 0 0 0 0 3.2600 0.0100 0.0000 C 0 0 0 0 0 0 2.7400 -0.8500 0.0000 N 0 0 0 0 0 0 3.2400 -1.7200 0.0000 C 0 0 0 0 0 0 4.2400 -1.7300 0.0000 C 0 0 0 0 0 0 4.7400 -2.6000 0.0000 C 0 0 0 0 0 0 4.2300 -3.4600 0.0000 C 0 0 0 0 0 0 3.2300 -3.4500 0.0000 C 0 0 0 0 0 0 2.7400 -2.5800 0.0000 C 0 0 0 0 0 0 1.7400 -2.5700 0.0000 C 0 0 0 0 0 0 4.7100 -4.3300 0.0000 C 0 0 0 0 0 0 4.7500 -0.8600 0.0000 C 0 0 0 0 0 0 4.2500 0.0100 0.0000 O 0 0 0 0 0 0 1.7500 2.6200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 18 1 0 2 3 1 0 2 13 2 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 2 0 5 12 1 0 6 7 1 0 6 9 1 0 7 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 15 16 1 0 15 36 2 0 16 17 1 0 16 23 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 1 0 24 25 1 0 24 35 2 0 25 26 1 0 26 27 1 0 26 31 2 0 27 28 2 0 27 34 1 0 28 29 1 0 29 30 2 0 29 33 1 0 30 31 1 0 31 32 1 0 M END > (8125) ST074803 > (8125) C30H29N3O3 > (8125) 479.578674316406 > (8125) > (8125) 102 > (8125) E > (8125) 7 > (8125) MyriaScreenII > (8125) http://myriascreen.com/ > (8125) c1(C(N2Cc3ccccc3CC2)=O)cc(=O)n(c2c1cccc2)CC(Nc1c(cc(cc1C)C)C)=O > (8125) 2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroquinolyl]-N-(2,4,6-tr imethylphenyl)acetamide > (8125) 6 > (8125) 3 > (8125) 3 > (8125) -6.20686435699463 > (8125) 6.3204607963562 > (8125) 3 > (8125) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8600 -0.0100 0.0000 C 0 0 0 0 0 0 -0.8600 1.0000 0.0000 C 0 0 0 0 0 0 -1.7200 1.4900 0.0000 C 0 0 0 0 0 0 -2.5800 1.0000 0.0000 C 0 0 0 0 0 0 -2.5800 -0.0100 0.0000 C 0 0 0 0 0 0 -1.7200 -0.5100 0.0000 C 0 0 0 0 0 0 -3.4500 1.5100 0.0000 N 0 0 0 0 0 0 0.8700 -0.0100 0.0000 N 0 0 0 0 0 0 1.7400 -0.5100 0.0000 C 0 0 0 0 0 0 2.6000 -0.0100 0.0000 C 0 0 0 0 0 0 2.6000 0.9900 0.0000 C 0 0 0 0 0 0 1.7400 1.4900 0.0000 C 0 0 0 0 0 0 0.8700 0.9900 0.0000 C 0 0 0 0 0 0 3.4500 1.5100 0.0000 C 0 0 0 0 0 0 0.0000 -1.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 16 2 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 M END > (8126) ST074955 > (8126) C13H18N2O > (8126) 218.298797607422 > (8126) > (8126) 102 > (8126) F > (8126) 7 > (8126) MyriaScreenII > (8126) http://myriascreen.com/ > (8126) C(c1ccc(N)cc1)(N1CCC(C)CC1)=O > (8126) 4-aminophenyl 4-methylpiperidyl ketone > (8126) 3 > (8126) 4 > (8126) 0 > (8126) -3.66060709953308 > (8126) 2.34899544715881 > (8126) 1 > (8126) 2 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 0.4400 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0100 0.0000 C 0 0 0 0 0 0 -1.2900 0.5000 0.0000 C 0 0 0 0 0 0 -1.2900 -0.5000 0.0000 N 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4400 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0100 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 2.1600 0.5000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 8 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 8 9 1 0 M END > (8127) ST074974 > (8127) C7H16N2 > (8127) 128.217514038086 > (8127) > (8127) 102 > (8127) G > (8127) 7 > (8127) MyriaScreenII > (8127) http://myriascreen.com/ > (8127) C1(CCN(C)CC1)CN > (8127) (1-methyl-4-piperidyl)methylamine > (8127) 2 > (8127) 4 > (8127) 1 > (8127) -2.58267879486084 > (8127) 0.2219358086586 > (8127) 0 > (8127) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -5.1900 1.2400 0.0000 C 0 0 0 0 0 0 -5.1900 0.2400 0.0000 C 0 0 0 0 0 0 -4.3200 -0.2600 0.0000 N 0 0 0 0 0 0 -3.4600 0.2400 0.0000 C 0 0 0 0 0 0 -3.4600 1.2400 0.0000 C 0 0 0 0 0 0 -4.3300 1.7400 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2600 0.0000 C 0 0 0 0 0 0 -2.5900 -1.2600 0.0000 O 0 0 0 0 0 0 -1.7200 0.2400 0.0000 N 0 0 0 0 0 0 -0.8600 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8600 -1.2600 0.0000 C 0 0 0 0 0 0 0.0000 -1.7600 0.0000 C 0 0 0 0 0 0 0.8700 -1.2600 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2400 0.0000 C 0 0 0 0 0 0 3.4600 0.2600 0.0000 C 0 0 0 0 0 0 4.3300 -0.2400 0.0000 C 0 0 0 0 0 0 5.1900 0.2600 0.0000 C 0 0 0 0 0 0 5.1900 1.2600 0.0000 N 0 0 0 0 0 0 4.3100 1.7600 0.0000 C 0 0 0 0 0 0 3.4500 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (8128) ST075090 > (8128) C19H17N3O > (8128) 303.363586425781 > (8128) > (8128) 102 > (8128) H > (8128) 7 > (8128) MyriaScreenII > (8128) http://myriascreen.com/ > (8128) c1ccc(nc1)C(=O)Nc1cc(ccc1)CCc1ccncc1 > (8128) 2-pyridyl-N-[3-(2-(4-pyridyl)ethyl)phenyl]carboxamide > (8128) 4 > (8128) 4 > (8128) 3 > (8128) -4.25830984115601 > (8128) 2.83733177185059 > (8128) 1 > (8128) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -1.3000 1.8000 0.0000 C 0 0 0 0 0 0 -0.4300 1.3000 0.0000 C 0 0 0 0 0 0 0.4400 1.8100 0.0000 N 0 0 0 0 0 0 1.3000 1.3100 0.0000 C 0 0 0 0 0 0 1.3000 0.3100 0.0000 C 0 0 0 0 0 0 2.1700 -0.1900 0.0000 C 0 0 0 0 0 0 3.0300 0.3100 0.0000 C 0 0 0 0 0 0 3.0300 1.3200 0.0000 C 0 0 0 0 0 0 2.1600 1.8100 0.0000 C 0 0 0 0 0 0 3.9000 -0.1800 0.0000 O 0 0 0 0 0 0 4.7600 0.3200 0.0000 C 0 0 0 0 0 0 -0.4300 0.3100 0.0000 C 0 0 0 0 0 0 0.4400 -0.1900 0.0000 C 0 0 0 0 0 0 0.4400 -1.1900 0.0000 C 0 0 0 0 0 0 -0.4300 -1.6900 0.0000 C 0 0 0 0 0 0 -0.4200 -2.6900 0.0000 C 0 0 0 0 0 0 0.3700 -3.3000 0.0000 C 0 0 0 0 0 0 -1.2100 -2.0800 0.0000 C 0 0 0 0 0 0 -1.3900 -2.9500 0.0000 C 0 0 0 0 0 0 -1.2900 -1.1900 0.0000 C 0 0 0 0 0 0 -1.2900 -0.1900 0.0000 C 0 0 0 0 0 0 -1.3000 2.8000 0.0000 C 0 0 0 0 0 0 -0.4300 3.3000 0.0000 O 0 0 0 0 0 0 -2.1600 3.3000 0.0000 C 0 0 0 0 0 0 -2.1700 4.3100 0.0000 C 0 0 0 0 0 0 -3.0400 4.8000 0.0000 C 0 0 0 0 0 0 -3.9000 4.3000 0.0000 C 0 0 0 0 0 0 -3.9000 3.3000 0.0000 C 0 0 0 0 0 0 -3.0300 2.8000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 22 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 12 13 1 0 12 21 2 0 13 14 2 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 1 0 16 18 1 0 16 19 1 0 20 21 1 0 22 23 2 0 22 24 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (8129) ST075150 > (8129) C26H29NO2 > (8129) 387.521789550781 > (8129) > (8129) 102 > (8129) A > (8129) 8 > (8129) MyriaScreenII > (8129) http://myriascreen.com/ > (8129) C(C(Nc1ccc(cc1)OC)c1ccc(C(C)(C)C)cc1)C(=O)c1ccccc1 > (8129) 3-[4-(tert-butyl)phenyl]-3-[(4-methoxyphenyl)amino]-1-phenylpropan-1-one > (8129) 3 > (8129) 3 > (8129) 3 > (8129) -6.08328294754028 > (8129) 7.26834964752197 > (8129) 2 > (8129) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -0.8500 2.6400 0.0000 C 0 0 0 0 0 0 -0.8500 1.6400 0.0000 C 0 0 0 0 0 0 0.0200 1.1400 0.0000 C 0 0 0 0 0 0 0.8800 1.6400 0.0000 C 0 0 0 0 0 0 0.8800 2.6400 0.0000 C 0 0 0 0 0 0 0.0200 3.1400 0.0000 C 0 0 0 0 0 0 1.8400 2.9500 0.0000 N 0 0 0 0 0 0 2.4300 2.1400 0.0000 C 0 0 0 0 0 0 1.8400 1.3300 0.0000 N 0 0 0 0 0 0 2.1500 0.3800 0.0000 C 0 0 0 0 0 0 1.4800 -0.3700 0.0000 C 0 0 0 0 0 0 0.5000 -0.1600 0.0000 O 0 0 0 0 0 0 1.7900 -1.3200 0.0000 N 0 0 0 0 0 0 1.1200 -2.0600 0.0000 C 0 0 0 0 0 0 0.1400 -1.8500 0.0000 C 0 0 0 0 0 0 -0.1600 -0.9000 0.0000 C 0 0 0 0 0 0 -1.1400 -0.6900 0.0000 C 0 0 0 0 0 0 -1.8100 -1.4400 0.0000 C 0 0 0 0 0 0 -1.5000 -2.3900 0.0000 C 0 0 0 0 0 0 -0.5200 -2.5900 0.0000 C 0 0 0 0 0 0 -2.1600 -3.1400 0.0000 C 0 0 0 0 0 0 -3.1400 -2.9300 0.0000 C 0 0 0 0 0 0 -3.4500 -1.9800 0.0000 C 0 0 0 0 0 0 -2.7800 -1.2400 0.0000 N 0 0 0 0 0 0 -4.4300 -1.7700 0.0000 O 0 0 0 0 0 0 3.4300 2.1400 0.0000 C 0 0 0 0 0 0 4.4300 2.1400 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 26 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 24 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 2 0 26 27 3 0 M END > (8130) ST075235 > (8130) C20H17N5O2 > (8130) 359.387481689453 > (8130) > (8130) 102 > (8130) B > (8130) 8 > (8130) MyriaScreenII > (8130) http://myriascreen.com/ > (8130) c1ccc2n(c(C#N)nc2c1)CC(=O)NCc1ccc2c(c1)CCC(N2)=O > (8130) 2-(2-cyanobenzimidazolyl)-N-[(2-oxo(6-1,3,4-trihydroquinolyl))methyl]acetamide > (8130) 7 > (8130) 4 > (8130) 4 > (8130) -4.24527454376221 > (8130) 2.33461594581604 > (8130) 2 > (8130) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 30 0 0 0 0 0 0 0 0999 V2000 1.6000 -1.7900 0.0000 C 0 0 0 0 0 0 1.5600 -0.7400 0.0000 C 0 0 0 0 0 0 2.3100 -0.0700 0.0000 N 0 0 0 0 0 0 3.2900 -0.4100 0.0000 C 0 0 0 0 0 0 3.4800 -1.3800 0.0000 C 0 0 0 0 0 0 4.4200 -1.6800 0.0000 C 0 0 0 0 0 0 5.1800 -1.0400 0.0000 C 0 0 0 0 0 0 4.9800 -0.0500 0.0000 C 0 0 0 0 0 0 4.0300 0.2600 0.0000 C 0 0 0 0 0 0 6.1400 -1.3800 0.0000 C 0 0 0 0 0 0 2.1200 0.9100 0.0000 C 0 0 0 0 0 0 2.2800 1.8900 0.0000 C 0 0 0 0 0 0 3.2200 2.2300 0.0000 C 0 0 0 0 0 0 3.1800 3.2200 0.0000 C 0 0 0 0 0 0 2.2400 3.5100 0.0000 C 0 0 0 0 0 0 1.6700 2.6700 0.0000 O 0 0 0 0 0 0 0.6100 -0.4000 0.0000 O 0 0 0 0 0 0 1.2500 -2.4300 0.0000 C 0 0 0 0 0 0 1.9600 -3.5800 0.0000 C 0 0 0 0 0 0 1.5000 -4.3700 0.0000 C 0 0 0 0 0 0 1.4900 -3.3200 0.0000 C 0 0 0 0 0 0 0.8400 -2.2700 0.0000 C 0 0 0 0 0 0 2.5400 -3.0500 0.0000 C 0 0 0 0 0 0 3.1000 -2.3600 0.0000 C 0 0 0 0 0 0 2.3900 -1.5800 0.0000 C 0 0 0 0 0 0 2.8200 -3.3500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 22 1 0 1 25 1 0 2 3 1 0 2 17 2 0 3 4 1 0 3 11 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 2 0 15 16 1 0 18 19 1 0 19 20 1 0 19 26 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 M END > (8131) ST075350 > (8131) C23H27NO2 > (8131) 349.472930908203 > (8131) > (8131) 102 > (8131) C > (8131) 8 > (8131) MyriaScreenII > (8131) http://myriascreen.com/ > (8131) C12(C(N(c3ccc(C)cc3)Cc3ccco3)=O)CC3CC(C1)CC(C2)C3 > (8131) adamantanyl-N-(2-furylmethyl)-N-(4-methylphenyl)carboxamide > (8131) 3 > (8131) 3 > (8131) 2 > (8131) -6.00716352462769 > (8131) 7.59491443634033 > (8131) 2 > (8131) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -1.7900 0.6000 0.0000 C 0 0 0 0 0 0 -2.7000 0.9500 0.0000 C 0 0 0 0 0 0 -3.3500 0.1600 0.0000 C 0 0 0 0 0 0 -2.7800 -0.6800 0.0000 C 0 0 0 0 0 0 -1.8200 -0.4100 0.0000 C 0 0 0 0 0 0 -1.1300 -1.1200 0.0000 C 0 0 0 0 0 0 -1.3700 -2.0800 0.0000 C 0 0 0 0 0 0 -2.3500 -2.3400 0.0000 C 0 0 0 0 0 0 -3.0400 -1.6600 0.0000 C 0 0 0 0 0 0 -4.3200 0.3100 0.0000 C 0 0 0 0 0 0 -4.7000 1.2200 0.0000 C 0 0 0 0 0 0 -4.0900 2.0300 0.0000 C 0 0 0 0 0 0 -3.0800 1.8800 0.0000 C 0 0 0 0 0 0 -1.2800 1.4900 0.0000 C 0 0 0 0 0 0 -0.2800 1.4900 0.0000 N 0 0 0 0 0 0 0.2200 0.6300 0.0000 N 0 0 0 0 0 0 1.2200 0.6300 0.0000 C 0 0 0 0 0 0 1.7200 -0.2300 0.0000 C 0 0 0 0 0 0 2.7200 -0.2300 0.0000 C 0 0 0 0 0 0 3.2000 -1.0900 0.0000 C 0 0 0 0 0 0 2.7200 -1.9400 0.0000 C 0 0 0 0 0 0 1.7200 -1.9400 0.0000 C 0 0 0 0 0 0 1.2200 -1.0900 0.0000 C 0 0 0 0 0 0 0.2400 -1.0900 0.0000 O 0 0 0 0 0 0 4.2000 -1.0900 0.0000 N 0 0 0 0 0 0 4.6900 -0.2300 0.0000 O 0 0 0 0 0 0 4.7000 -1.9400 0.0000 O 0 0 0 0 0 0 -1.7800 2.3400 0.0000 O 0 0 0 0 0 0 -0.7100 0.6000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 1 29 1 0 2 3 2 0 2 13 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 14 28 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 25 26 2 0 25 27 1 0 M CHG 2 25 1 27 -1 M END > (8132) ST075353 > (8132) C21H15N3O5 > (8132) 389.367309570313 > (8132) > (8132) 102 > (8132) D > (8132) 8 > (8132) MyriaScreenII > (8132) http://myriascreen.com/ > (8132) C1(c2c(cccc2)c2c1cccc2)(C(N =C\c1cc(ccc1O)[N+](=O)[O-])=O)O > (8132) N-[(1E)-2-(2-hydroxy-5-nitrophenyl)-1-azavinyl](9-hydroxyfluoren-9-yl)carboxam ide > (8132) 8 > (8132) 4 > (8132) 4 > (8132) -4.46645975112915 > (8132) 3.53296518325806 > (8132) 5 > (8132) 3 $$$$ 12131116032D http://www.chemnavigator.com 34 40 0 0 0 0 0 0 0 0999 V2000 -3.5700 -1.1000 0.0000 C 0 0 0 0 0 0 -3.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -2.2200 -2.1400 0.0000 C 0 0 0 0 0 0 -1.5800 -1.3600 0.0000 N 0 0 0 0 0 0 -1.9800 -0.4300 0.0000 C 0 0 0 0 0 0 -2.9700 -0.2900 0.0000 N 0 0 0 0 0 0 -1.3900 0.3600 0.0000 C 0 0 0 0 0 0 -1.1100 1.2900 0.0000 N 0 0 0 0 0 0 -0.1800 1.9700 0.0000 C 0 0 0 0 0 0 0.3000 3.4600 0.0000 C 0 0 0 0 0 0 1.1600 3.1300 0.0000 C 0 0 0 0 0 0 1.8500 3.7700 0.0000 C 0 0 0 0 0 0 2.9100 3.6800 0.0000 C 0 0 0 0 0 0 1.9800 4.3700 0.0000 C 0 0 0 0 0 0 1.0900 3.5800 0.0000 C 0 0 0 0 0 0 1.8900 5.1000 0.0000 C 0 0 0 0 0 0 0.8900 5.1500 0.0000 C 0 0 0 0 0 0 0.0500 4.5100 0.0000 C 0 0 0 0 0 0 1.5600 4.7000 0.0000 C 0 0 0 0 0 0 0.5700 1.6500 0.0000 O 0 0 0 0 0 0 -1.8000 2.0100 0.0000 C 0 0 0 0 0 0 -1.5600 2.9500 0.0000 C 0 0 0 0 0 0 -2.2600 3.6500 0.0000 C 0 0 0 0 0 0 -3.1900 3.4100 0.0000 C 0 0 0 0 0 0 -3.4800 2.4600 0.0000 C 0 0 0 0 0 0 -2.7500 1.7400 0.0000 C 0 0 0 0 0 0 -1.8400 -3.1000 0.0000 O 0 0 0 0 0 0 -3.9700 -2.6200 0.0000 C 0 0 0 0 0 0 -4.7500 -2.1400 0.0000 C 0 0 0 0 0 0 -4.5300 -1.1700 0.0000 S 0 0 0 0 0 0 -5.6000 -2.6500 0.0000 C 0 0 0 0 0 0 -5.6500 -3.6300 0.0000 C 0 0 0 0 0 0 -4.8200 -4.1300 0.0000 C 0 0 0 0 0 0 -3.9500 -3.6600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 30 1 0 2 3 1 0 2 28 1 0 3 4 1 0 3 27 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 20 2 0 10 11 1 0 10 15 1 0 10 18 1 0 11 12 1 0 12 13 1 0 12 19 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 21 22 1 0 21 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 28 29 2 0 28 34 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 M END > (8133) ST075357 > (8133) C28H37N3O2S > (8133) 479.686798095703 > (8133) > (8133) 102 > (8133) E > (8133) 8 > (8133) MyriaScreenII > (8133) http://myriascreen.com/ > (8133) c12c(c(=O)[nH]c(n1)CN(C(C13CC4CC(C3)CC(C1)C4)=O)C1CCCCC1)c1CCCCc1s2 > (8133) adamantanyl-N-cyclohexyl-N-[(4-oxo(3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d ]pyrimidin-2-yl))methyl]carboxamide > (8133) 5 > (8133) 3 > (8133) 3 > (8133) -6.57617616653442 > (8133) 7.71985578536987 > (8133) 2 > (8133) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 0.2400 -0.4300 0.0000 C 0 0 0 0 0 0 1.2500 -0.4300 0.0000 C 0 0 0 0 0 0 1.7500 0.4400 0.0000 C 0 0 0 0 0 0 1.2500 1.3400 0.0000 C 0 0 0 0 0 0 1.7500 2.2200 0.0000 O 0 0 0 0 0 0 0.2200 1.3400 0.0000 O 0 0 0 0 0 0 1.7500 -1.3100 0.0000 C 0 0 0 0 0 0 2.7700 -1.3100 0.0000 C 0 0 0 0 0 0 3.2700 -2.2200 0.0000 O 0 0 0 0 0 0 3.2900 -0.6400 0.0000 O 0 0 0 0 0 0 -0.2800 -1.2800 0.0000 C 0 0 0 0 0 0 -1.2700 -1.2800 0.0000 C 0 0 0 0 0 0 -1.7900 -0.3500 0.0000 C 0 0 0 0 0 0 -1.2700 0.4600 0.0000 C 0 0 0 0 0 0 -0.2600 0.4600 0.0000 C 0 0 0 0 0 0 -2.7700 -0.3500 0.0000 O 0 0 0 0 0 0 -3.2900 -1.1700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 15 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 6 2 0 7 8 1 0 8 9 1 0 8 10 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 M END > (8134) ST075556 > (8134) C12H14O5 > (8134) 238.240158081055 > (8134) > (8134) 102 > (8134) F > (8134) 8 > (8134) MyriaScreenII > (8134) http://myriascreen.com/ > (8134) c1(C(CC(O)=O)CC(O)=O)ccc(OC)cc1 > (8134) 3-(4-methoxyphenyl)pentanedioic acid > (8134) 5 > (8134) 4 > (8134) 6 > (8134) -3.30437064170837 > (8134) 1.87952303886414 > (8134) 5 > (8134) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -1.8000 -0.6400 0.0000 C 0 0 0 0 0 0 -2.0600 -1.6000 0.0000 C 0 0 0 0 0 0 -1.2100 -2.1400 0.0000 C 0 0 0 0 0 0 -0.4600 -1.5200 0.0000 N 0 0 0 0 0 0 -0.7900 -0.5900 0.0000 C 0 0 0 0 0 0 0.0100 -0.0300 0.0000 C 0 0 0 0 0 0 -0.0600 0.9600 0.0000 C 0 0 0 0 0 0 0.7500 1.5400 0.0000 C 0 0 0 0 0 0 1.6600 1.1100 0.0000 C 0 0 0 0 0 0 1.7500 0.1000 0.0000 C 0 0 0 0 0 0 0.9200 -0.4600 0.0000 C 0 0 0 0 0 0 2.5400 1.6100 0.0000 O 0 0 0 0 0 0 3.4000 1.1100 0.0000 C 0 0 0 0 0 0 -0.7600 1.6800 0.0000 O 0 0 0 0 0 0 -0.2800 2.5400 0.0000 C 0 0 0 0 0 0 0.5100 -1.7800 0.0000 C 0 0 0 0 0 0 0.7600 -2.7500 0.0000 C 0 0 0 0 0 0 1.7200 -3.0000 0.0000 C 0 0 0 0 0 0 2.4400 -2.3100 0.0000 C 0 0 0 0 0 0 2.1800 -1.3400 0.0000 C 0 0 0 0 0 0 1.2300 -1.0600 0.0000 C 0 0 0 0 0 0 3.4100 -2.5700 0.0000 F 0 0 0 0 0 0 -1.1800 -3.1500 0.0000 O 0 0 0 0 0 0 -3.0000 -1.9500 0.0000 O 0 0 0 0 0 0 -2.4300 0.1400 0.0000 C 0 0 0 0 0 0 -2.0800 1.0700 0.0000 O 0 0 0 0 0 0 -3.4100 0.3500 0.0000 C 0 0 0 0 0 0 -4.0900 -0.3900 0.0000 C 0 0 0 0 0 0 -5.0600 -0.1900 0.0000 C 0 0 0 0 0 0 -5.3700 0.7800 0.0000 C 0 0 0 0 0 0 -4.6900 1.5200 0.0000 C 0 0 0 0 0 0 -3.7100 1.3000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 23 2 0 4 5 1 0 4 16 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 7 14 1 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 14 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 25 26 2 0 25 27 1 0 27 28 2 0 27 32 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 M END > (8135) ST075632 > (8135) C25H20FNO5 > (8135) 433.435943603516 > (8135) > (8135) 102 > (8135) G > (8135) 8 > (8135) MyriaScreenII > (8135) http://myriascreen.com/ > (8135) C1(=C(C(=O)N(C1c1c(cc(cc1)OC)OC)c1ccc(cc1)F)O)C(=O)c1ccccc1 > (8135) 5-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-hydroxy-4-(phenylcarbonyl)-3-pyrr olin-2-one > (8135) 6 > (8135) 4 > (8135) 5 > (8135) -5.28406524658203 > (8135) 4.5654149055481 > (8135) 5 > (8135) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -0.6200 -0.5300 0.0000 C 0 0 0 0 0 0 0.2600 -0.1200 0.0000 C 0 0 0 0 0 0 0.1700 0.9100 0.0000 N 0 0 0 0 0 0 -0.8200 1.0900 0.0000 N 0 0 0 0 0 0 -1.3200 0.2100 0.0000 N 0 0 0 0 0 0 -2.3600 0.1300 0.0000 C 0 0 0 0 0 0 -2.9600 0.9700 0.0000 C 0 0 0 0 0 0 -3.9900 0.8300 0.0000 C 0 0 0 0 0 0 -4.6000 1.6700 0.0000 C 0 0 0 0 0 0 -4.1700 2.6200 0.0000 C 0 0 0 0 0 0 -3.1700 2.7300 0.0000 C 0 0 0 0 0 0 -2.5600 1.9100 0.0000 C 0 0 0 0 0 0 1.0900 -0.7100 0.0000 C 0 0 0 0 0 0 0.9800 -1.7400 0.0000 N 0 0 0 0 0 0 1.7800 -2.3400 0.0000 C 0 0 0 0 0 0 2.7300 -1.9600 0.0000 C 0 0 0 0 0 0 3.5200 -2.5800 0.0000 C 0 0 0 0 0 0 3.3800 -3.5900 0.0000 C 0 0 0 0 0 0 2.4500 -3.9500 0.0000 C 0 0 0 0 0 0 1.6600 -3.3400 0.0000 C 0 0 0 0 0 0 1.7700 -0.4700 0.0000 O 0 0 0 0 0 0 -0.8500 -1.5200 0.0000 N 0 0 0 0 0 0 -1.8000 -1.8300 0.0000 C 0 0 0 0 0 0 -2.4300 -1.1900 0.0000 O 0 0 0 0 0 0 -2.1200 -2.7700 0.0000 C 0 0 0 0 0 0 -3.0800 -2.9700 0.0000 C 0 0 0 0 0 0 -3.4200 -3.9000 0.0000 C 0 0 0 0 0 0 -2.7900 -4.6600 0.0000 C 0 0 0 0 0 0 -1.7900 -4.4800 0.0000 C 0 0 0 0 0 0 -1.4700 -3.5500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 1 0 13 21 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 25 30 2 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 M END > (8136) ST075641 > (8136) C23H19N5O2 > (8136) 397.436370849609 > (8136) > (8136) 102 > (8136) H > (8136) 8 > (8136) MyriaScreenII > (8136) http://myriascreen.com/ > (8136) c1(c(nnn1Cc1ccccc1)C(Nc1ccccc1)=O)NC(=O)c1ccccc1 > (8136) N-phenyl[5-(phenylcarbonylamino)-1-benzyl(1,2,3-triazol-4-yl)]carboxamide > (8136) 7 > (8136) 4 > (8136) 2 > (8136) -5.08532381057739 > (8136) 4.52230215072632 > (8136) 2 > (8136) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 1.6100 2.1200 0.0000 C 0 0 0 0 0 0 0.6300 1.9500 0.0000 N 0 0 0 0 0 0 0.2800 1.0200 0.0000 C 0 0 0 0 0 0 0.9300 0.2500 0.0000 C 0 0 0 0 0 0 1.8000 -0.2400 0.0000 C 0 0 0 0 0 0 1.8100 -1.2400 0.0000 O 0 0 0 0 0 0 2.6600 0.2700 0.0000 O 0 0 0 0 0 0 -0.7000 0.8400 0.0000 C 0 0 0 0 0 0 -1.0500 -0.0900 0.0000 C 0 0 0 0 0 0 -2.0300 -0.2600 0.0000 C 0 0 0 0 0 0 -2.6700 0.5100 0.0000 C 0 0 0 0 0 0 -3.6600 0.3400 0.0000 C 0 0 0 0 0 0 -4.3000 1.1000 0.0000 C 0 0 0 0 0 0 -3.9900 -0.6000 0.0000 C 0 0 0 0 0 0 -4.4200 -0.3100 0.0000 C 0 0 0 0 0 0 -2.3300 1.4500 0.0000 C 0 0 0 0 0 0 -1.3400 1.6200 0.0000 C 0 0 0 0 0 0 1.9700 3.0500 0.0000 C 0 0 0 0 0 0 1.3400 3.8300 0.0000 C 0 0 0 0 0 0 1.7000 4.7600 0.0000 C 0 0 0 0 0 0 2.6900 4.9200 0.0000 C 0 0 0 0 0 0 3.3100 4.1400 0.0000 C 0 0 0 0 0 0 2.9600 3.2100 0.0000 C 0 0 0 0 0 0 3.0400 5.8500 0.0000 Cl 0 0 0 0 0 0 1.0700 5.5400 0.0000 Cl 0 0 0 0 0 0 2.2500 1.3400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 26 2 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 8 9 1 0 8 17 2 0 9 10 2 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 20 25 1 0 21 22 2 0 21 24 1 0 22 23 1 0 M END > (8137) ST075642 > (8137) C20H21Cl2NO3 > (8137) 394.297088623047 > (8137) > (8137) 102 > (8137) A > (8137) 9 > (8137) MyriaScreenII > (8137) http://myriascreen.com/ > (8137) C(NC(CC(=O)O)c1ccc(C(C)(C)C)cc1)(c1cc(Cl)c(cc1)Cl)=O > (8137) 3-[(3,4-dichlorophenyl)carbonylamino]-3-[4-(tert-butyl)phenyl]propanoic acid > (8137) 4 > (8137) 3 > (8137) 5 > (8137) -5.41513109207153 > (8137) 6.31215190887451 > (8137) 3 > (8137) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.4400 0.0100 0.0000 C 0 0 0 0 0 0 -0.4400 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.0100 0.0000 C 0 0 0 0 0 0 0.4300 0.5100 0.0000 C 0 0 0 0 0 0 2.1600 0.5100 0.0000 C 0 0 0 0 0 0 3.0200 0.0200 0.0000 O 0 0 0 0 0 0 2.1500 1.5000 0.0000 O 0 0 0 0 0 0 -1.3000 0.5000 0.0000 O 0 0 0 0 0 0 -2.1600 0.0100 0.0000 C 0 0 0 0 0 0 -3.0200 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 2 0 10 11 1 0 11 12 1 0 M END > (8138) ST075652 > (8138) C9H10O3 > (8138) 166.176605224609 > (8138) > (8138) 102 > (8138) B > (8138) 9 > (8138) MyriaScreenII > (8138) http://myriascreen.com/ > (8138) c1(cc(C(O)=O)ccc1)OCC > (8138) 3-ethoxybenzoic acid > (8138) 3 > (8138) 4 > (8138) 4 > (8138) -3.26345229148865 > (8138) 2.39487051963806 > (8138) 3 > (8138) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 11 0 0 0 0 0 0 0 0999 V2000 1.3800 -0.4500 0.0000 C 0 0 0 0 0 0 1.3800 0.5100 0.0000 N 0 0 0 0 0 0 0.5600 0.9900 0.0000 N 0 0 0 0 0 0 -0.2700 0.5100 0.0000 C 0 0 0 0 0 0 -0.2700 -0.4500 0.0000 C 0 0 0 0 0 0 -1.0900 -0.9300 0.0000 C 0 0 0 0 0 0 -1.9100 -0.4500 0.0000 C 0 0 0 0 0 0 -1.9100 0.5100 0.0000 C 0 0 0 0 0 0 -1.0900 0.9900 0.0000 C 0 0 0 0 0 0 1.9100 -0.9900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 M END > (8139) ST075700 > (8139) C7H6N2O > (8139) 134.13752746582 > (8139) > (8139) 102 > (8139) C > (8139) 9 > (8139) MyriaScreenII > (8139) http://myriascreen.com/ > (8139) c1([nH][nH]c2c1cccc2)=O > (8139) 1H-2-hydroindazol-3-one > (8139) 3 > (8139) 4 > (8139) 0 > (8139) -2.44317317008972 > (8139) 0.39473682641983 > (8139) 1 > (8139) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -0.2300 0.4600 0.0000 N 0 0 0 0 0 0 -0.2100 -0.5500 0.0000 C 0 0 0 0 0 0 0.6800 -1.0200 0.0000 N 0 0 0 0 0 0 0.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.1200 -2.5500 0.0000 N 0 0 0 0 0 0 -1.0200 -2.0800 0.0000 C 0 0 0 0 0 0 -1.0600 -1.0700 0.0000 N 0 0 0 0 0 0 -1.8700 -2.6200 0.0000 O 0 0 0 0 0 0 -2.7500 -2.1600 0.0000 C 0 0 0 0 0 0 1.6000 -2.4700 0.0000 N 0 0 0 0 0 0 2.5300 -2.0600 0.0000 C 0 0 0 0 0 0 3.1700 -2.8000 0.0000 C 0 0 0 0 0 0 2.6700 -3.6800 0.0000 C 0 0 0 0 0 0 1.7200 -3.4500 0.0000 C 0 0 0 0 0 0 -1.0800 0.9600 0.0000 N 0 0 0 0 0 0 -0.8800 1.9500 0.0000 N 0 0 0 0 0 0 0.1100 2.0500 0.0000 C 0 0 0 0 0 0 0.5400 1.1300 0.0000 C 0 0 0 0 0 0 1.5100 0.9400 0.0000 C 0 0 0 0 0 0 2.1500 1.6800 0.0000 C 0 0 0 0 0 0 3.1300 1.5000 0.0000 C 0 0 0 0 0 0 3.4800 0.5900 0.0000 C 0 0 0 0 0 0 2.8300 -0.1700 0.0000 C 0 0 0 0 0 0 1.8500 0.0000 0.0000 C 0 0 0 0 0 0 0.6300 2.9200 0.0000 C 0 0 0 0 0 0 1.6400 2.9000 0.0000 O 0 0 0 0 0 0 0.1400 3.8200 0.0000 O 0 0 0 0 0 0 -0.8600 3.8100 0.0000 C 0 0 0 0 0 0 -1.3400 4.7000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 18 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 25 1 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 M END > (8140) ST075748 > (8140) C19H21N7O3 > (8140) 395.421112060547 > (8140) > (8140) 102 > (8140) D > (8140) 9 > (8140) MyriaScreenII > (8140) http://myriascreen.com/ > (8140) n1(c2nc(N3CCCC3)nc(n2)OC)nnc(c1c1ccccc1)C(=O)OCC > (8140) ethyl 1-(4-methoxy-6-pyrrolidinyl(1,3,5-triazin-2-yl))-5-phenyl-1,2,3-triazole -4-carboxylate > (8140) 10 > (8140) 4 > (8140) 4 > (8140) -4.31997346878052 > (8140) 1.6436185836792 > (8140) 3 > (8140) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.8800 3.4200 0.0000 C 0 0 0 0 0 0 -2.8900 2.4200 0.0000 C 0 0 0 0 0 0 -2.0200 1.9200 0.0000 C 0 0 0 0 0 0 -1.1500 2.4200 0.0000 C 0 0 0 0 0 0 -0.1900 2.1200 0.0000 N 0 0 0 0 0 0 0.3900 2.9300 0.0000 C 0 0 0 0 0 0 -0.2000 3.7400 0.0000 N 0 0 0 0 0 0 -1.1500 3.4300 0.0000 C 0 0 0 0 0 0 -2.0200 3.9200 0.0000 C 0 0 0 0 0 0 1.3900 2.9400 0.0000 C 0 0 0 0 0 0 1.9000 2.0800 0.0000 O 0 0 0 0 0 0 1.8900 3.8100 0.0000 C 0 0 0 0 0 0 2.8900 3.8100 0.0000 C 0 0 0 0 0 0 0.3000 1.2600 0.0000 C 0 0 0 0 0 0 -0.1900 0.3900 0.0000 C 0 0 0 0 0 0 0.3100 -0.4700 0.0000 O 0 0 0 0 0 0 -0.1900 -1.3400 0.0000 C 0 0 0 0 0 0 -1.1900 -1.3400 0.0000 C 0 0 0 0 0 0 -1.6900 -2.2000 0.0000 C 0 0 0 0 0 0 -1.1900 -3.0700 0.0000 C 0 0 0 0 0 0 -0.1800 -3.0600 0.0000 C 0 0 0 0 0 0 0.3100 -2.2000 0.0000 C 0 0 0 0 0 0 1.3100 -2.1900 0.0000 C 0 0 0 0 0 0 0.3200 -3.9200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 9 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 1 0 5 14 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 1 0 10 12 1 0 12 13 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 M END > (8141) ST075759 > (8141) C20H24N2O2 > (8141) 324.4228515625 > (8141) > (8141) 102 > (8141) E > (8141) 9 > (8141) MyriaScreenII > (8141) http://myriascreen.com/ > (8141) c1ccc2n(CCOc3cccc(c3C)C)c(nc2c1)C(CC)O > (8141) 1-{1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl}propan-1-ol > (8141) 4 > (8141) 4 > (8141) 7 > (8141) -5.33070516586304 > (8141) 5.82423210144043 > (8141) 2 > (8141) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 0.4300 -0.7600 0.0000 N 0 0 0 0 0 0 0.3900 0.2300 0.0000 C 0 0 0 0 0 0 -0.4600 0.7300 0.0000 N 0 0 0 0 0 0 -1.3200 0.2100 0.0000 C 0 0 0 0 0 0 -1.3100 -0.7800 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2700 0.0000 C 0 0 0 0 0 0 -0.4100 -2.2700 0.0000 O 0 0 0 0 0 0 -2.1700 -1.3000 0.0000 C 0 0 0 0 0 0 -3.0500 -0.8100 0.0000 C 0 0 0 0 0 0 -3.0600 0.1900 0.0000 C 0 0 0 0 0 0 -2.1900 0.7000 0.0000 C 0 0 0 0 0 0 1.2500 0.7500 0.0000 C 0 0 0 0 0 0 1.2400 1.7400 0.0000 C 0 0 0 0 0 0 2.0900 2.2600 0.0000 C 0 0 0 0 0 0 2.0800 3.2600 0.0000 O 0 0 0 0 0 0 2.9400 3.7700 0.0000 C 0 0 0 0 0 0 2.9700 1.7700 0.0000 C 0 0 0 0 0 0 2.9900 0.7700 0.0000 C 0 0 0 0 0 0 2.1300 0.2600 0.0000 C 0 0 0 0 0 0 0.3600 2.2300 0.0000 O 0 0 0 0 0 0 0.3500 3.2300 0.0000 C 0 0 0 0 0 0 1.3100 -1.2400 0.0000 C 0 0 0 0 0 0 1.3300 -2.2400 0.0000 C 0 0 0 0 0 0 0.4700 -2.7500 0.0000 O 0 0 0 0 0 0 0.5000 -3.7500 0.0000 C 0 0 0 0 0 0 2.2000 -2.7200 0.0000 C 0 0 0 0 0 0 3.0600 -2.1900 0.0000 C 0 0 0 0 0 0 3.0300 -1.1900 0.0000 C 0 0 0 0 0 0 2.1500 -0.7100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 12 19 2 0 13 14 2 0 13 20 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 2 0 18 19 1 0 20 21 1 0 22 23 2 0 22 29 1 0 23 24 1 0 23 26 1 0 24 25 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (8142) ST075777 > (8142) C23H22N2O4 > (8142) 390.438751220703 > (8142) > (8142) 102 > (8142) F > (8142) 9 > (8142) MyriaScreenII > (8142) http://myriascreen.com/ > (8142) N1(C(Nc2ccccc2C1=O)c1c(c(OC)ccc1)OC)c1c(OC)cccc1 > (8142) 2-(2,3-dimethoxyphenyl)-3-(2-methoxyphenyl)-1,2,3-trihydroquinazolin-4-one > (8142) 6 > (8142) 4 > (8142) 4 > (8142) -4.95155477523804 > (8142) 3.98670482635498 > (8142) 4 > (8142) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -4.1100 0.0500 0.0000 C 0 0 0 0 0 0 -4.1100 -0.9500 0.0000 C 0 0 0 0 0 0 -3.2400 -1.4500 0.0000 C 0 0 0 0 0 0 -2.3800 -0.9500 0.0000 C 0 0 0 0 0 0 -2.3800 0.0500 0.0000 C 0 0 0 0 0 0 -3.2400 0.5500 0.0000 C 0 0 0 0 0 0 -1.4300 0.3600 0.0000 C 0 0 0 0 0 0 -0.8300 -0.4500 0.0000 C 0 0 0 0 0 0 -1.4200 -1.2600 0.0000 N 0 0 0 0 0 0 -1.1100 -2.2100 0.0000 C 0 0 0 0 0 0 -1.7800 -2.9600 0.0000 O 0 0 0 0 0 0 -0.1400 -2.4200 0.0000 C 0 0 0 0 0 0 0.1700 -0.4500 0.0000 O 0 0 0 0 0 0 -1.9300 1.2300 0.0000 S 0 0 0 0 0 0 -1.2600 1.9800 0.0000 C 0 0 0 0 0 0 -0.3400 1.5700 0.0000 C 0 0 0 0 0 0 -0.4400 0.5700 0.0000 N 0 0 0 0 0 0 0.5200 0.8400 0.0000 C 0 0 0 0 0 0 1.2300 0.1400 0.0000 C 0 0 0 0 0 0 2.1800 0.4000 0.0000 C 0 0 0 0 0 0 2.4300 1.3700 0.0000 C 0 0 0 0 0 0 1.7200 2.0600 0.0000 C 0 0 0 0 0 0 0.7600 1.8000 0.0000 C 0 0 0 0 0 0 3.3900 1.6400 0.0000 O 0 0 0 0 0 0 4.1100 0.9400 0.0000 C 0 0 0 0 0 0 -0.0800 2.5500 0.0000 O 0 0 0 0 0 0 -1.4700 2.9600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 14 1 0 7 17 1 0 8 9 1 0 8 13 2 0 9 10 1 0 10 11 2 0 10 12 1 0 14 15 1 0 15 16 1 0 15 27 1 0 16 17 1 0 16 26 2 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 1 0 M END > (8143) ST075845 > (8143) C20H18N2O4S > (8143) 382.440002441406 > (8143) > (8143) 102 > (8143) G > (8143) 9 > (8143) MyriaScreenII > (8143) http://myriascreen.com/ > (8143) c1ccc2N(C(C3(SC(C(N3c3ccc(cc3)OC)=O)C)c2c1)=O)C(=O)C > (8143) 6-acetyl-3-(4-methoxyphenyl)-5-methyl-4,7-dioxospiro[1,3-thiazolidine-2,3'-ind oline] > (8143) 6 > (8143) 4 > (8143) 0 > (8143) -4.29285669326782 > (8143) 1.66998267173767 > (8143) 4 > (8143) 0 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 0 0 0 0 0 0999 V2000 -4.3300 2.7100 0.0000 C 0 0 0 0 0 0 -4.3300 1.7100 0.0000 C 0 0 0 0 0 0 -3.4700 1.2100 0.0000 C 0 0 0 0 0 0 -2.6000 1.7100 0.0000 C 0 0 0 0 0 0 -2.6000 2.7200 0.0000 C 0 0 0 0 0 0 -3.4700 3.2100 0.0000 C 0 0 0 0 0 0 -3.4800 4.2100 0.0000 O 0 0 0 0 0 0 -4.3400 4.7000 0.0000 C 0 0 0 0 0 0 -1.7400 3.2300 0.0000 C 0 0 0 0 0 0 -0.8700 2.7200 0.0000 C 0 0 0 0 0 0 -0.8700 1.7200 0.0000 O 0 0 0 0 0 0 -1.7300 1.2200 0.0000 C 0 0 0 0 0 0 -1.7300 0.2200 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2700 0.0000 C 0 0 0 0 0 0 -0.8600 -1.2700 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7800 0.0000 C 0 0 0 0 0 0 -2.5900 -1.2800 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2900 0.0000 C 0 0 0 0 0 0 0.0100 -1.7600 0.0000 N 0 0 0 0 0 0 0.8700 -1.2600 0.0000 C 0 0 0 0 0 0 0.8600 -0.2600 0.0000 O 0 0 0 0 0 0 1.7400 -1.7500 0.0000 C 0 0 0 0 0 0 1.7400 -2.7500 0.0000 C 0 0 0 0 0 0 2.6100 -3.2400 0.0000 C 0 0 0 0 0 0 2.6100 -4.2400 0.0000 C 0 0 0 0 0 0 3.4800 -4.7300 0.0000 C 0 0 0 0 0 0 4.3400 -4.2300 0.0000 C 0 0 0 0 0 0 4.3400 -3.2300 0.0000 C 0 0 0 0 0 0 3.4700 -2.7300 0.0000 C 0 0 0 0 0 0 0.0000 3.2200 0.0000 C 0 0 0 0 0 0 0.0000 4.2200 0.0000 C 0 0 0 0 0 0 -0.8700 4.7300 0.0000 C 0 0 0 0 0 0 -1.7400 4.2300 0.0000 C 0 0 0 0 0 0 -3.4600 0.2100 0.0000 O 0 0 0 0 0 0 -4.3300 -0.2800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 34 1 0 4 5 1 0 4 12 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 30 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 29 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 30 31 1 0 31 32 1 0 32 33 1 0 34 35 1 0 M END > (8144) ST075889 > (8144) C30H39NO4 > (8144) 477.644012451172 > (8144) > (8144) 102 > (8144) H > (8144) 9 > (8144) MyriaScreenII > (8144) http://myriascreen.com/ > (8144) c1c(c2c(C(OC3C2CCCC3)c2cc(ccc2)NC(=O)CCC2CCCCC2)c(OC)c1)OC > (8144) N-[3-(7,10-dimethoxy(1,2,3,4,10b,4a-hexahydro-6H-benzo[c]chromen-6-yl))phenyl] -3-cyclohexylpropanamide > (8144) 5 > (8144) 3 > (8144) 6 > (8144) -6.8125433921814 > (8144) 8.53663730621338 > (8144) 4 > (8144) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8800 0.0100 0.0000 C 0 0 0 0 0 0 -0.8800 1.0200 0.0000 C 0 0 0 0 0 0 0.0600 1.3300 0.0000 C 0 0 0 0 0 0 0.6700 0.5300 0.0000 C 0 0 0 0 0 0 0.0600 -0.3000 0.0000 S 0 0 0 0 0 0 0.3500 2.2800 0.0000 C 0 0 0 0 0 0 1.3200 2.4000 0.0000 O 0 0 0 0 0 0 1.6900 3.3300 0.0000 C 0 0 0 0 0 0 2.6600 3.4700 0.0000 C 0 0 0 0 0 0 -0.3300 3.0200 0.0000 O 0 0 0 0 0 0 -1.7600 1.5400 0.0000 C 0 0 0 0 0 0 -2.6600 1.0200 0.0000 C 0 0 0 0 0 0 -2.6600 0.0100 0.0000 C 0 0 0 0 0 0 -1.7600 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7600 -1.4900 0.0000 N 0 0 0 0 0 0 -0.9200 -1.9700 0.0000 O 0 0 0 0 0 0 -0.9200 -2.9700 0.0000 C 0 0 0 0 0 0 -1.7800 -3.4400 0.0000 C 0 0 0 0 0 0 -0.0900 -3.4700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 2 0 M END > (8145) ST075898 > (8145) C13H15NO4S > (8145) 281.332427978516 > (8145) > (8145) 102 > (8145) A > (8145) 10 > (8145) MyriaScreenII > (8145) http://myriascreen.com/ > (8145) c/12c(c(C(OCC)=O)cs2)CCCC1=N/OC(C)=O > (8145) [3-(ethoxycarbonyl)-4,5,6-trihydrobenzo[b]thiophen-7-ylidene]azamethyl acetate > (8145) 5 > (8145) 4 > (8145) 5 > (8145) -4.15349531173706 > (8145) 3.3085618019104 > (8145) 4 > (8145) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -3.0700 0.3300 0.0000 C 0 0 0 0 0 0 -2.1700 -0.1900 0.0000 N 0 0 0 0 0 0 -1.3700 0.3000 0.0000 C 0 0 0 0 0 0 -1.3300 1.2900 0.0000 C 0 0 0 0 0 0 -2.1400 1.8200 0.0000 C 0 0 0 0 0 0 -3.0600 1.3200 0.0000 C 0 0 0 0 0 0 -3.9000 1.8300 0.0000 C 0 0 0 0 0 0 -4.7800 1.3400 0.0000 C 0 0 0 0 0 0 -4.7900 0.3500 0.0000 C 0 0 0 0 0 0 -3.9200 -0.1800 0.0000 C 0 0 0 0 0 0 -2.1200 2.7900 0.0000 O 0 0 0 0 0 0 -0.4100 1.8100 0.0000 C 0 0 0 0 0 0 0.4600 1.2600 0.0000 N 0 0 0 0 0 0 1.3300 1.7500 0.0000 C 0 0 0 0 0 0 2.1900 1.2300 0.0000 C 0 0 0 0 0 0 3.0700 1.7200 0.0000 N 0 0 0 0 0 0 3.9200 1.2100 0.0000 C 0 0 0 0 0 0 4.7900 1.6900 0.0000 C 0 0 0 0 0 0 3.0800 2.7200 0.0000 C 0 0 0 0 0 0 3.9600 3.2000 0.0000 C 0 0 0 0 0 0 -0.3900 2.8400 0.0000 O 0 0 0 0 0 0 -0.5100 -0.1900 0.0000 O 0 0 0 0 0 0 -2.1600 -1.1800 0.0000 C 0 0 0 0 0 0 -1.2800 -1.6800 0.0000 C 0 0 0 0 0 0 -0.4300 -1.1600 0.0000 C 0 0 0 0 0 0 0.4400 -1.6500 0.0000 C 0 0 0 0 0 0 0.4500 -2.6500 0.0000 C 0 0 0 0 0 0 -0.4100 -3.1600 0.0000 C 0 0 0 0 0 0 -1.2800 -2.6600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 22 2 0 4 5 2 0 4 12 1 0 5 6 1 0 5 11 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 12 21 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 19 1 0 17 18 1 0 19 20 1 0 23 24 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (8146) ST075906 > (8146) C23H27N3O3 > (8146) 393.485809326172 > (8146) HCl > (8146) 102 > (8146) B > (8146) 10 > (8146) MyriaScreenII > (8146) http://myriascreen.com/ > (8146) c12n(c(c(C(NCCN(CC)CC)=O)c(c1cccc2)O)=O)Cc1ccccc1 > (8146) N-[2-(diethylamino)ethyl][4-hydroxy-2-oxo-1-benzyl(3-hydroquinolyl)]carboxamid e > (8146) 6 > (8146) 4 > (8146) 7 > (8146) -5.17702579498291 > (8146) 4.50682926177979 > (8146) 3 > (8146) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4400 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 1.2900 -1.7500 0.0000 N 0 0 0 0 0 0 2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2600 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 N 0 0 0 0 0 0 0.4300 -0.2500 0.0000 O 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.7500 0.0000 O 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 18 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 9 17 2 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 18 19 1 0 19 20 1 0 19 21 2 0 M END > (8147) ST075920 > (8147) C16H16N2O3 > (8147) 284.314727783203 > (8147) > (8147) 102 > (8147) C > (8147) 10 > (8147) MyriaScreenII > (8147) http://myriascreen.com/ > (8147) c1(C(CC(Nc2ccccn2)=O)CC(O)=O)ccccc1 > (8147) 3-phenyl-4-(N-(2-pyridyl)carbamoyl)butanoic acid > (8147) 5 > (8147) 4 > (8147) 5 > (8147) -3.74992561340332 > (8147) 2.08977389335632 > (8147) 3 > (8147) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 2.1600 0.2600 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7400 0.0000 C 0 0 0 0 0 0 0.4200 2.2500 0.0000 N 0 0 0 0 0 0 1.2900 1.7500 0.0000 C 0 0 0 0 0 0 2.1600 2.2500 0.0000 O 0 0 0 0 0 0 -1.3100 2.2500 0.0000 C 0 0 0 0 0 0 -2.1600 1.7400 0.0000 C 0 0 0 0 0 0 -2.1600 0.7500 0.0000 C 0 0 0 0 0 0 -1.3100 0.2400 0.0000 C 0 0 0 0 0 0 -3.0300 0.2400 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2600 0.0000 N 0 0 0 0 0 0 -3.0300 2.2500 0.0000 C 0 0 0 0 0 0 -3.9000 2.7400 0.0000 N 0 0 0 0 0 0 2.1600 -0.7400 0.0000 C 0 0 0 0 0 0 3.0300 -1.2300 0.0000 C 0 0 0 0 0 0 3.9000 -0.7300 0.0000 C 0 0 0 0 0 0 3.8900 0.2700 0.0000 C 0 0 0 0 0 0 3.0200 0.7700 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 N 0 0 0 0 0 0 1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 0.4300 -2.7400 0.0000 C 0 0 0 0 0 0 2.1700 -2.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 21 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 5 9 2 0 6 7 2 0 7 8 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 13 1 0 13 14 3 0 15 16 3 0 17 18 1 0 17 22 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 1 0 23 24 1 0 23 25 2 0 M END > (8148) ST076019 > (8148) C18H11N5O2 > (8148) 329.317840576172 > (8148) > (8148) 102 > (8148) D > (8148) 10 > (8148) MyriaScreenII > (8148) http://myriascreen.com/ > (8148) c1(c2nc3c(cc(C#N)c(c3)C#N)nc2O)c(cccc1)NC(C)=O > (8148) N-[2-(6,7-dicyano-3-hydroxyquinoxalin-2-yl)phenyl]acetamide > (8148) 7 > (8148) 4 > (8148) 2 > (8148) -3.4785795211792 > (8148) 0.537177979946136 > (8148) 2 > (8148) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 0.5300 1.5700 0.0000 N 0 0 0 0 0 0 1.4500 1.1800 0.0000 C 0 0 0 0 0 0 1.5600 0.1700 0.0000 C 0 0 0 0 0 0 2.4600 -0.2200 0.0000 C 0 0 0 0 0 0 3.2900 0.3600 0.0000 C 0 0 0 0 0 0 3.1800 1.3400 0.0000 C 0 0 0 0 0 0 2.2500 1.7500 0.0000 C 0 0 0 0 0 0 4.2100 -0.0200 0.0000 N 0 0 0 0 0 0 4.9900 0.6100 0.0000 O 0 0 0 0 0 0 4.3100 -1.0100 0.0000 O 0 0 0 0 0 0 -0.3400 1.0600 0.0000 C 0 0 0 0 0 0 -1.0700 1.7200 0.0000 C 0 0 0 0 0 0 -0.6800 2.6600 0.0000 C 0 0 0 0 0 0 0.3300 2.5700 0.0000 C 0 0 0 0 0 0 -0.4700 0.0700 0.0000 C 0 0 0 0 0 0 -1.4000 -0.3100 0.0000 N 0 0 0 0 0 0 -1.5500 -1.2900 0.0000 N 0 0 0 0 0 0 -2.5000 -1.6800 0.0000 C 0 0 0 0 0 0 -3.2900 -1.0800 0.0000 N 0 0 0 0 0 0 -4.2000 -1.4600 0.0000 N 0 0 0 0 0 0 -4.3000 -2.4500 0.0000 O 0 0 0 0 0 0 -4.9900 -0.8500 0.0000 O 0 0 0 0 0 0 -2.6600 -2.6600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 8 10 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 20 22 1 0 M CHG 4 8 1 10 -1 20 1 22 -1 M END > (8149) ST076261 > (8149) C12H11N7O4 > (8149) 317.264129638672 > (8149) > (8149) 102 > (8149) E > (8149) 10 > (8149) MyriaScreenII > (8149) http://myriascreen.com/ > (8149) n1(c2ccc([N+](=O)[O-])cc2)c(ccc1)/C=N \C(=N\[N+](=O)[O-])N > (8149) ((1E)-1-amino-2-nitro-2-azavinyl){(1E)-2-[1-(4-nitrophenyl)pyrrol-2-yl]-1-azav inyl}amine > (8149) 11 > (8149) 4 > (8149) 2 > (8149) -4.26890230178833 > (8149) 4.14071464538574 > (8149) 4 > (8149) 3 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 2.2300 0.0600 0.0000 C 0 0 0 0 0 0 1.4300 -0.5900 0.0000 C 0 0 0 0 0 0 0.4900 -0.2100 0.0000 N 0 0 0 0 0 0 -0.2800 -0.8200 0.0000 N 0 0 0 0 0 0 -1.2400 -0.4900 0.0000 C 0 0 0 0 0 0 -2.0300 -1.1000 0.0000 N 0 0 0 0 0 0 -2.9800 -0.7700 0.0000 N 0 0 0 0 0 0 -3.1200 0.2200 0.0000 O 0 0 0 0 0 0 -3.7600 -1.3900 0.0000 O 0 0 0 0 0 0 -1.3900 0.5000 0.0000 N 0 0 0 0 0 0 2.2300 1.0400 0.0000 C 0 0 0 0 0 0 3.1600 1.3900 0.0000 C 0 0 0 0 0 0 3.7600 0.6200 0.0000 C 0 0 0 0 0 0 3.2400 -0.1900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 14 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 7 9 1 0 11 12 1 0 12 13 2 0 13 14 1 0 M CHG 2 7 1 9 -1 M END > (8150) ST076264 > (8150) C6H7N5O3 > (8150) 197.153472900391 > (8150) > (8150) 102 > (8150) F > (8150) 10 > (8150) MyriaScreenII > (8150) http://myriascreen.com/ > (8150) c1(/C=N \C(=N\[N+](=O)[O-])N)ccco1 > (8150) ((1E)-2-(2-furyl)-1-azavinyl)((1E)-1-amino-2-nitro-2-azavinyl)amine > (8150) 8 > (8150) 4 > (8150) 2 > (8150) -3.17713332176209 > (8150) 2.3692831993103 > (8150) 3 > (8150) 3 $$$$ 12131116032D http://www.chemnavigator.com 13 12 0 0 0 0 0 0 0 0999 V2000 -0.9000 -0.2800 0.0000 C 0 0 0 0 0 0 0.0300 -0.5900 0.0000 N 0 0 0 0 0 0 0.7500 0.0700 0.0000 N 0 0 0 0 0 0 1.7100 -0.2600 0.0000 C 0 0 0 0 0 0 2.4500 0.3900 0.0000 C 0 0 0 0 0 0 3.3600 0.0200 0.0000 O 0 0 0 0 0 0 2.2400 1.4000 0.0000 O 0 0 0 0 0 0 1.9200 -1.2200 0.0000 O 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 N 0 0 0 0 0 0 -2.6400 -0.6900 0.0000 N 0 0 0 0 0 0 -2.8800 0.2900 0.0000 O 0 0 0 0 0 0 -3.3600 -1.4000 0.0000 O 0 0 0 0 0 0 -1.1400 0.6900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 13 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 5 7 2 0 9 10 1 0 10 11 2 0 10 12 1 0 M CHG 2 10 1 12 -1 M END > (8151) ST076265 > (8151) C3H5N5O5 > (8151) 191.103393554688 > (8151) > (8151) 102 > (8151) G > (8151) 10 > (8151) MyriaScreenII > (8151) http://myriascreen.com/ > (8151) C(/NNC(C(O)=O)=O)(=N\[N+](=O)[O-])N > (8151) N-[((1E)-1-amino-2-nitro-2-azavinyl)amino]methanecarboxylic acid > (8151) 10 > (8151) 4 > (8151) 3 > (8151) -1.77128195762634 > (8151) -0.919487178325653 > (8151) 5 > (8151) 5 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.0800 0.0400 0.0000 C 0 0 0 0 0 0 -1.6600 0.8600 0.0000 C 0 0 0 0 0 0 -2.6000 0.5700 0.0000 N 0 0 0 0 0 0 -2.6100 -0.4300 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7600 0.0000 S 0 0 0 0 0 0 -3.4300 -1.0000 0.0000 N 0 0 0 0 0 0 -3.3400 -1.9900 0.0000 C 0 0 0 0 0 0 -1.3600 1.8300 0.0000 C 0 0 0 0 0 0 -2.0300 2.5600 0.0000 O 0 0 0 0 0 0 -0.3700 2.0400 0.0000 N 0 0 0 0 0 0 -0.0700 0.0300 0.0000 N 0 0 0 0 0 0 0.4300 -0.8300 0.0000 C 0 0 0 0 0 0 1.4300 -0.8300 0.0000 C 0 0 0 0 0 0 1.9300 -1.7000 0.0000 C 0 0 0 0 0 0 2.9300 -1.7000 0.0000 C 0 0 0 0 0 0 3.4300 -0.8200 0.0000 C 0 0 0 0 0 0 2.9300 0.0300 0.0000 C 0 0 0 0 0 0 1.9300 0.0300 0.0000 C 0 0 0 0 0 0 3.4300 -2.5600 0.0000 C 0 0 0 0 0 0 -0.0700 -1.7000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 1 0 12 20 2 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 M END > (8152) ST076465 > (8152) C13H14N4O2S > (8152) 290.345916748047 > (8152) > (8152) 102 > (8152) H > (8152) 10 > (8152) MyriaScreenII > (8152) http://myriascreen.com/ > (8152) c1(c(nc(s1)NC)C(=O)N)NC(c1cc(C)ccc1)=O > (8152) 2-(methylamino)-5-[(3-methylphenyl)carbonylamino]-1,3-thiazole-4-carboxamide > (8152) 6 > (8152) 4 > (8152) 2 > (8152) -3.15561318397522 > (8152) 0.697214126586914 > (8152) 2 > (8152) 4 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 1.5000 0.0000 N 0 0 0 0 0 0 -3.9000 1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 N 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 -4.7600 1.5000 0.0000 O 0 0 0 0 0 0 -1.3100 1.5000 0.0000 N 0 0 0 0 0 0 -0.4400 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.5000 0.0000 C 0 0 0 0 0 0 1.2900 1.0000 0.0000 C 0 0 0 0 0 0 1.2900 0.0000 0.0000 C 0 0 0 0 0 0 2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 O 0 0 0 0 0 0 3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 4.7600 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 -1.5000 0.0000 C 0 0 0 0 0 0 2.1600 -1.5000 0.0000 O 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4400 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 7 1 0 9 10 1 0 10 11 1 0 10 21 2 0 11 12 2 0 12 13 1 0 13 14 1 0 13 20 2 0 14 15 1 0 14 19 2 0 15 16 1 0 16 17 1 0 16 18 1 0 20 21 1 0 M END > (8153) ST076524 > (8153) C15H17N3O3 > (8153) 287.318389892578 > (8153) > (8153) 102 > (8153) A > (8153) 11 > (8153) MyriaScreenII > (8153) http://myriascreen.com/ > (8153) c1([nH]c(=O)cc(n1)C)Nc1ccc(C(OC(C)C)=O)cc1 > (8153) methylethyl 4-[(6-methyl-4-oxo-3-hydropyrimidin-2-yl)amino]benzoate > (8153) 6 > (8153) 4 > (8153) 2 > (8153) -4.03385305404663 > (8153) 2.94847440719604 > (8153) 3 > (8153) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.8700 1.0100 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5100 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 1.7300 -0.5100 0.0000 N 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 O 0 0 0 0 0 0 2.6000 -1.0100 0.0000 C 0 0 0 0 0 0 3.4700 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8600 -1.0100 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5100 0.0000 C 0 0 0 0 0 0 -2.5900 -1.0100 0.0000 C 0 0 0 0 0 0 -2.5900 -2.0100 0.0000 C 0 0 0 0 0 0 -1.7200 -2.5100 0.0000 C 0 0 0 0 0 0 -0.8600 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8600 1.0000 0.0000 C 0 0 0 0 0 0 -0.8600 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.4900 0.0000 C 0 0 0 0 0 0 -2.6000 1.9900 0.0000 C 0 0 0 0 0 0 -2.5900 0.9900 0.0000 C 0 0 0 0 0 0 -1.7300 0.4900 0.0000 C 0 0 0 0 0 0 0.8700 2.0100 0.0000 C 0 0 0 0 0 0 1.7300 2.5100 0.0000 O 0 0 0 0 0 0 0.0000 2.5100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 16 1 0 3 4 2 0 3 10 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 2 0 22 24 1 0 M END > (8154) ST076553 > (8154) C19H16N2O3 > (8154) 320.347717285156 > (8154) > (8154) 102 > (8154) B > (8154) 11 > (8154) MyriaScreenII > (8154) http://myriascreen.com/ > (8154) c1(c(c(c2ccccc2)nn(c1=O)CC)c1ccccc1)C(=O)O > (8154) 2-ethyl-3-oxo-5,6-diphenyl-2-hydropyridazine-4-carboxylic acid > (8154) 5 > (8154) 4 > (8154) 3 > (8154) -4.46253728866577 > (8154) 3.72445511817932 > (8154) 3 > (8154) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.4400 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7400 0.0000 N 0 0 0 0 0 0 -1.3000 2.7400 0.0000 C 0 0 0 0 0 0 -0.4400 3.2400 0.0000 C 0 0 0 0 0 0 0.4300 2.7400 0.0000 C 0 0 0 0 0 0 0.4400 1.7500 0.0000 N 0 0 0 0 0 0 1.2900 3.2500 0.0000 C 0 0 0 0 0 0 2.1600 2.7500 0.0000 C 0 0 0 0 0 0 3.0200 3.2500 0.0000 C 0 0 0 0 0 0 -2.1800 3.2400 0.0000 O 0 0 0 0 0 0 -0.4300 0.2500 0.0000 N 0 0 0 0 0 0 -1.2900 -0.2500 0.0000 C 0 0 0 0 0 0 -1.2900 -1.2600 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7600 0.0000 O 0 0 0 0 0 0 -0.4200 -2.7600 0.0000 C 0 0 0 0 0 0 0.4400 -3.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.7600 0.0000 C 0 0 0 0 0 0 -3.0200 -1.2600 0.0000 C 0 0 0 0 0 0 -3.0200 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 11 1 0 2 3 1 0 3 4 1 0 3 10 2 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 11 12 1 0 12 13 1 0 12 20 2 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (8155) ST076580 > (8155) C15H19N3O2 > (8155) 273.334869384766 > (8155) > (8155) 102 > (8155) C > (8155) 11 > (8155) MyriaScreenII > (8155) http://myriascreen.com/ > (8155) c1([nH]c(=O)cc(n1)CCC)Nc1c(OCC)cccc1 > (8155) 2-[(2-ethoxyphenyl)amino]-6-propyl-3-hydropyrimidin-4-one > (8155) 5 > (8155) 4 > (8155) 4 > (8155) -4.12382936477661 > (8155) 3.34074234962463 > (8155) 2 > (8155) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 1.3000 1.7400 0.0000 N 0 0 0 0 0 0 1.3000 0.7300 0.0000 C 0 0 0 0 0 0 0.4400 0.2300 0.0000 C 0 0 0 0 0 0 -0.4200 0.7300 0.0000 N 0 0 0 0 0 0 -1.2900 0.2300 0.0000 C 0 0 0 0 0 0 -1.2900 -0.7700 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2700 0.0000 C 0 0 0 0 0 0 -2.1700 -2.2600 0.0000 C 0 0 0 0 0 0 -3.0200 -2.7600 0.0000 N 0 0 0 0 0 0 -3.8900 -2.2600 0.0000 C 0 0 0 0 0 0 -3.8900 -1.2700 0.0000 C 0 0 0 0 0 0 -3.0200 -0.7700 0.0000 C 0 0 0 0 0 0 -1.2900 -2.7600 0.0000 C 0 0 0 0 0 0 -0.4200 -2.2600 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2700 0.0000 C 0 0 0 0 0 0 -1.2900 -3.7600 0.0000 O 0 0 0 0 0 0 -0.4200 1.7400 0.0000 C 0 0 0 0 0 0 0.4400 2.2300 0.0000 C 0 0 0 0 0 0 2.1500 2.2500 0.0000 C 0 0 0 0 0 0 2.1500 3.2500 0.0000 C 0 0 0 0 0 0 3.0100 3.7600 0.0000 C 0 0 0 0 0 0 3.8900 3.2800 0.0000 C 0 0 0 0 0 0 3.8900 2.2700 0.0000 C 0 0 0 0 0 0 3.0300 1.7700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 17 1 0 5 6 1 0 6 7 1 0 6 15 2 0 7 8 2 0 7 12 1 0 8 9 1 0 8 13 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 13 16 1 0 14 15 1 0 17 18 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (8156) ST076585 > (8156) C20H21N3O > (8156) 319.406372070313 > (8156) > (8156) 102 > (8156) D > (8156) 11 > (8156) MyriaScreenII > (8156) http://myriascreen.com/ > (8156) N1(CCN(CC1)Cc1c2c(nccc2)c(cc1)O)c1ccccc1 > (8156) 5-[(4-phenylpiperazinyl)methyl]quinolin-8-ol > (8156) 4 > (8156) 4 > (8156) 2 > (8156) -4.64876937866211 > (8156) 3.78456211090088 > (8156) 1 > (8156) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.3800 0.0000 0.0000 C 0 0 0 0 0 0 -2.3800 -1.0000 0.0000 C 0 0 0 0 0 0 -3.3300 -1.3100 0.0000 S 0 0 0 0 0 0 -3.9200 -0.5000 0.0000 C 0 0 0 0 0 0 -3.3300 0.3100 0.0000 C 0 0 0 0 0 0 -3.6400 1.2600 0.0000 C 0 0 0 0 0 0 -4.9200 -0.5000 0.0000 C 0 0 0 0 0 0 -5.4200 -1.3700 0.0000 O 0 0 0 0 0 0 -5.4200 0.3700 0.0000 N 0 0 0 0 0 0 -1.5100 -1.5000 0.0000 N 0 0 0 0 0 0 -0.6400 -1.0000 0.0000 C 0 0 0 0 0 0 -0.6400 0.0000 0.0000 N 0 0 0 0 0 0 -1.5100 0.5000 0.0000 C 0 0 0 0 0 0 -1.5100 1.5000 0.0000 O 0 0 0 0 0 0 0.2200 0.5000 0.0000 C 0 0 0 0 0 0 1.0800 0.0000 0.0000 C 0 0 0 0 0 0 1.9500 0.5000 0.0000 O 0 0 0 0 0 0 2.8200 0.0000 0.0000 C 0 0 0 0 0 0 3.6800 0.5000 0.0000 C 0 0 0 0 0 0 4.5500 0.0000 0.0000 C 0 0 0 0 0 0 4.5500 -1.0000 0.0000 C 0 0 0 0 0 0 3.6800 -1.5000 0.0000 C 0 0 0 0 0 0 2.8200 -1.0000 0.0000 C 0 0 0 0 0 0 5.4200 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (8157) ST076644 > (8157) C17H17N3O3S > (8157) 343.406402587891 > (8157) > (8157) 102 > (8157) E > (8157) 11 > (8157) MyriaScreenII > (8157) http://myriascreen.com/ > (8157) c12c(sc(c1C)C(=O)N)ncn(c2=O)CCOc1ccc(cc1)C > (8157) 5-methyl-3-[2-(4-methylphenoxy)ethyl]-4-oxo-3-hydrothiopheno[2,3-d]pyrimidine- 6-carboxamide > (8157) 6 > (8157) 4 > (8157) 4 > (8157) -3.8493857383728 > (8157) 1.50662648677826 > (8157) 3 > (8157) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.4500 0.7500 0.0000 C 0 0 0 0 0 0 -1.3100 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.7400 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 N 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7400 0.0000 C 0 0 0 0 0 0 -3.0400 -0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.7400 0.0000 C 0 0 0 0 0 0 -3.0400 1.2400 0.0000 C 0 0 0 0 0 0 -4.7700 1.2400 0.0000 C 0 0 0 0 0 0 -4.7700 2.2400 0.0000 O 0 0 0 0 0 0 -5.6300 0.7400 0.0000 C 0 0 0 0 0 0 -1.3100 2.2500 0.0000 O 0 0 0 0 0 0 0.4100 1.2500 0.0000 C 0 0 0 0 0 0 1.2900 0.7600 0.0000 N 0 0 0 0 0 0 1.3100 -0.2400 0.0000 C 0 0 0 0 0 0 2.1600 -0.7200 0.0000 C 0 0 0 0 0 0 3.0200 -0.2200 0.0000 N 0 0 0 0 0 0 3.0200 0.7700 0.0000 C 0 0 0 0 0 0 2.1600 1.2600 0.0000 C 0 0 0 0 0 0 3.9000 -0.7200 0.0000 C 0 0 0 0 0 0 4.7600 -0.2300 0.0000 C 0 0 0 0 0 0 5.6300 -0.7300 0.0000 C 0 0 0 0 0 0 5.6300 -1.7500 0.0000 C 0 0 0 0 0 0 4.7500 -2.2500 0.0000 C 0 0 0 0 0 0 3.8900 -1.7400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 8 2 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 12 14 1 0 16 17 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 23 1 0 21 22 1 0 23 24 1 0 23 28 2 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 M END > (8158) ST076655 > (8158) C23H25N3O2 > (8158) 375.470520019531 > (8158) > (8158) 102 > (8158) F > (8158) 11 > (8158) MyriaScreenII > (8158) http://myriascreen.com/ > (8158) c1(c(c2cc(C(=O)C)ccc2nc1C)O)CN1CCN(CC1)c1ccccc1 > (8158) 6-acetyl-4-hydroxy-2-methyl-3-[(4-phenylpiperazinyl)methyl]quinoline > (8158) 5 > (8158) 4 > (8158) 3 > (8158) -4.95991849899292 > (8158) 3.88676333427429 > (8158) 2 > (8158) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.1700 0.1000 0.0000 C 0 0 0 0 0 0 0.2900 0.5800 0.0000 C 0 0 0 0 0 0 -0.5700 0.0800 0.0000 C 0 0 0 0 0 0 -0.5700 -0.9300 0.0000 C 0 0 0 0 0 0 0.3000 -1.4300 0.0000 N 0 0 0 0 0 0 1.1700 -0.9300 0.0000 C 0 0 0 0 0 0 2.0500 -1.3900 0.0000 C 0 0 0 0 0 0 -1.4400 -1.4300 0.0000 C 0 0 0 0 0 0 -2.3100 -0.9300 0.0000 C 0 0 0 0 0 0 -2.3100 0.0800 0.0000 C 0 0 0 0 0 0 -1.4400 0.5800 0.0000 C 0 0 0 0 0 0 -3.1700 0.5800 0.0000 C 0 0 0 0 0 0 -3.1700 1.5800 0.0000 O 0 0 0 0 0 0 -4.0400 0.1000 0.0000 O 0 0 0 0 0 0 -4.9200 0.5900 0.0000 C 0 0 0 0 0 0 0.2900 1.5800 0.0000 O 0 0 0 0 0 0 2.0400 0.6100 0.0000 C 0 0 0 0 0 0 2.0200 1.5900 0.0000 N 0 0 0 0 0 0 1.0600 1.9900 0.0000 C 0 0 0 0 0 0 0.7400 2.7900 0.0000 C 0 0 0 0 0 0 1.2700 3.6500 0.0000 C 0 0 0 0 0 0 2.3300 3.7300 0.0000 C 0 0 0 0 0 0 3.0500 2.9500 0.0000 C 0 0 0 0 0 0 2.8400 1.9500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 8 2 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 17 18 1 0 18 19 1 0 18 24 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (8159) ST076664 > (8159) C19H24N2O3 > (8159) 328.411254882813 > (8159) > (8159) 102 > (8159) G > (8159) 11 > (8159) MyriaScreenII > (8159) http://myriascreen.com/ > (8159) c1(c(c2cc(C(=O)OC)ccc2nc1C)O)CN1CCCCCC1 > (8159) methyl 3-(azaperhydroepinylmethyl)-4-hydroxy-2-methylquinoline-6-carboxylate > (8159) 5 > (8159) 4 > (8159) 4 > (8159) -4.70002460479736 > (8159) 4.0747389793396 > (8159) 3 > (8159) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.8900 0.0200 0.0000 C 0 0 0 0 0 0 0.0100 0.5100 0.0000 C 0 0 0 0 0 0 -0.8500 0.0000 0.0000 C 0 0 0 0 0 0 -0.8500 -1.0000 0.0000 C 0 0 0 0 0 0 0.0200 -1.4900 0.0000 N 0 0 0 0 0 0 0.8900 -0.9800 0.0000 C 0 0 0 0 0 0 1.7600 -1.4900 0.0000 C 0 0 0 0 0 0 -1.7100 -1.5100 0.0000 C 0 0 0 0 0 0 -2.5700 -1.0000 0.0000 C 0 0 0 0 0 0 -2.5700 0.0000 0.0000 C 0 0 0 0 0 0 -1.7100 0.5100 0.0000 C 0 0 0 0 0 0 -3.4400 0.5100 0.0000 C 0 0 0 0 0 0 -3.4400 1.5100 0.0000 O 0 0 0 0 0 0 -4.3100 0.0000 0.0000 O 0 0 0 0 0 0 -5.1900 0.5100 0.0000 C 0 0 0 0 0 0 0.0100 1.5100 0.0000 O 0 0 0 0 0 0 1.7400 0.5100 0.0000 C 0 0 0 0 0 0 2.6100 0.0200 0.0000 N 0 0 0 0 0 0 3.4600 0.5700 0.0000 C 0 0 0 0 0 0 4.3500 0.1200 0.0000 C 0 0 0 0 0 0 4.3800 -0.8800 0.0000 C 0 0 0 0 0 0 3.5500 -1.4300 0.0000 C 0 0 0 0 0 0 2.6700 -0.9700 0.0000 C 0 0 0 0 0 0 5.1900 0.6600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 8 2 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 17 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 20 24 1 0 21 22 1 0 22 23 1 0 M END > (8160) ST076668 > (8160) C19H24N2O3 > (8160) 328.411254882813 > (8160) > (8160) 102 > (8160) H > (8160) 11 > (8160) MyriaScreenII > (8160) http://myriascreen.com/ > (8160) c1(c(c2cc(C(=O)OC)ccc2nc1C)O)CN1CC(C)CCC1 > (8160) methyl 4-hydroxy-2-methyl-3-[(3-methylpiperidyl)methyl]quinoline-6-carboxylate > (8160) 5 > (8160) 4 > (8160) 5 > (8160) -4.69907903671265 > (8160) 4.07379341125488 > (8160) 3 > (8160) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 0.0000 1.4600 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.0000 0.0000 C 0 0 0 0 0 0 1.6800 0.4900 0.0000 N 0 0 0 0 0 0 1.6800 1.4600 0.0000 C 0 0 0 0 0 0 0.8400 1.9500 0.0000 C 0 0 0 0 0 0 2.5300 1.9500 0.0000 C 0 0 0 0 0 0 3.3700 1.4600 0.0000 O 0 0 0 0 0 0 2.5300 2.9200 0.0000 O 0 0 0 0 0 0 0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -1.4600 0.0000 C 0 0 0 0 0 0 0.0000 -2.4300 0.0000 C 0 0 0 0 0 0 0.8400 -2.9200 0.0000 C 0 0 0 0 0 0 1.6800 -2.4300 0.0000 C 0 0 0 0 0 0 1.6800 -1.4600 0.0000 C 0 0 0 0 0 0 2.5300 -0.9700 0.0000 Cl 0 0 0 0 0 0 -0.8400 0.0000 0.0000 N 0 0 0 0 0 0 -1.6800 0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 1.4600 0.0000 C 0 0 0 0 0 0 -2.5300 1.9500 0.0000 C 0 0 0 0 0 0 -3.3700 1.4600 0.0000 C 0 0 0 0 0 0 -3.3700 0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 0.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 10 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (8161) R648752 > (8161) C18H15ClN2O2 > (8161) 326.782073974609 > (8161) > (8161) 103 > (8161) A > (8161) 2 > (8161) MyriaScreenII > (8161) http://myriascreen.com/ > (8161) c12c(C(NC(C1)C(O)=O)c1ccccc1Cl)[nH]c1c2cccc1 > (8161) 1-(2-chlorophenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid > (8161) 4 > (8161) 4 > (8161) 3 > (8161) -4.44823741912842 > (8161) 4.08367300033569 > (8161) 2 > (8161) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.2600 0.4900 0.0000 N 0 0 0 0 0 0 -2.1000 0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 1.9400 0.0000 C 0 0 0 0 0 0 -0.4200 1.9400 0.0000 C 0 0 0 0 0 0 -0.4300 0.9700 0.0000 C 0 0 0 0 0 0 0.4100 0.4800 0.0000 O 0 0 0 0 0 0 0.4200 2.4300 0.0000 N 0 0 0 0 0 0 1.2600 1.9400 0.0000 C 0 0 0 0 0 0 2.1000 2.4300 0.0000 C 0 0 0 0 0 0 2.1000 3.4000 0.0000 C 0 0 0 0 0 0 1.2600 3.8800 0.0000 C 0 0 0 0 0 0 0.4200 3.4000 0.0000 C 0 0 0 0 0 0 2.9400 3.8800 0.0000 C 0 0 0 0 0 0 -2.9400 0.4900 0.0000 O 0 0 0 0 0 0 -1.2600 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 -1.9400 0.0000 C 0 0 0 0 0 0 -1.2600 -2.4300 0.0000 C 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 -3.4000 0.0000 O 0 0 0 0 0 0 -0.4200 -3.8800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 M END > (8162) R649260 > (8162) C17H22N2O3 > (8162) 302.373352050781 > (8162) > (8162) 103 > (8162) B > (8162) 2 > (8162) MyriaScreenII > (8162) http://myriascreen.com/ > (8162) N1(C(CC(C1=O)N1CCC(CC1)C)=O)c1ccc(cc1)OC > (8162) 1-(4-methoxyphenyl)-3-(4-methylpiperidyl)azolidine-2,5-dione > (8162) 5 > (8162) 4 > (8162) 0 > (8162) -3.66334104537964 > (8162) 0.674550473690033 > (8162) 3 > (8162) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.4200 -0.7300 0.0000 O 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -0.7300 0.0000 C 0 0 0 0 0 0 2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 2.9500 -0.7300 0.0000 C 0 0 0 0 0 0 3.7900 -0.2400 0.0000 C 0 0 0 0 0 0 4.6400 -0.7300 0.0000 C 0 0 0 0 0 0 4.6400 -1.7000 0.0000 C 0 0 0 0 0 0 3.7900 -2.1900 0.0000 C 0 0 0 0 0 0 2.9500 -1.7000 0.0000 C 0 0 0 0 0 0 -2.1100 1.2200 0.0000 S 0 0 0 0 0 0 -2.9500 0.7300 0.0000 C 0 0 0 0 0 0 -3.7900 1.2200 0.0000 C 0 0 0 0 0 0 -4.6400 0.7300 0.0000 C 0 0 0 0 0 0 -4.6400 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7900 -0.7300 0.0000 C 0 0 0 0 0 0 -2.9500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1100 2.1900 0.0000 O 0 0 0 0 0 0 -2.1100 0.2400 0.0000 O 0 0 0 0 0 0 -2.1100 -0.7300 0.0000 N 0 0 0 0 0 0 -2.1100 -1.7000 0.0000 C 0 0 0 0 0 0 -1.2600 -1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 23 1 0 3 4 1 0 3 14 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 14 21 2 0 14 22 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 23 24 1 0 23 25 1 0 M END > (8163) R655996 > (8163) C19H18N2O3S > (8163) 354.429595947266 > (8163) > (8163) 103 > (8163) C > (8163) 2 > (8163) MyriaScreenII > (8163) http://myriascreen.com/ > (8163) o1c(c(nc1/C=C\c1ccccc1)S(c1ccccc1)(=O)=O)N(C)C > (8163) 2-((1E)-2-phenylvinyl)-5-(dimethylamino)-4-(phenylsulfonyl)-1,3-oxazole > (8163) 5 > (8163) 4 > (8163) 2 > (8163) -5.0484561920166 > (8163) 4.61010646820068 > (8163) 3 > (8163) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.8100 1.6500 0.0000 C 0 0 0 0 0 0 -0.8100 0.7100 0.0000 C 0 0 0 0 0 0 0.0000 0.2300 0.0000 O 0 0 0 0 0 0 0.8100 0.7100 0.0000 C 0 0 0 0 0 0 0.8100 1.6500 0.0000 N 0 0 0 0 0 0 1.6300 0.2400 0.0000 C 0 0 0 0 0 0 1.6300 -0.7000 0.0000 C 0 0 0 0 0 0 2.4400 -1.1800 0.0000 C 0 0 0 0 0 0 3.2600 -0.7000 0.0000 C 0 0 0 0 0 0 3.2600 0.2400 0.0000 C 0 0 0 0 0 0 2.4400 0.7100 0.0000 C 0 0 0 0 0 0 4.0700 -1.1800 0.0000 F 0 0 0 0 0 0 -1.6300 0.2400 0.0000 N 0 0 0 0 0 0 -1.6300 -0.7000 0.0000 C 0 0 0 0 0 0 -2.4400 -1.1800 0.0000 C 0 0 0 0 0 0 -3.2600 -0.7000 0.0000 O 0 0 0 0 0 0 -4.0700 -1.1800 0.0000 C 0 0 0 0 0 0 -4.0700 -2.1200 0.0000 C 0 0 0 0 0 0 -2.4400 -2.1200 0.0000 C 0 0 0 0 0 0 -1.6300 2.1200 0.0000 C 0 0 0 0 0 0 -2.4400 1.6500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 3 0 M END > (8164) R656283 > (8164) C15H10FN3O2 > (8164) 283.261810302734 > (8164) > (8164) 103 > (8164) D > (8164) 2 > (8164) MyriaScreenII > (8164) http://myriascreen.com/ > (8164) c1(c(oc(n1)c1ccc(cc1)F)NCc1occc1)C#N > (8164) 2-(4-fluorophenyl)-5-[(2-furylmethyl)amino]-1,3-oxazole-4-carbonitrile > (8164) 5 > (8164) 4 > (8164) 2 > (8164) -3.82649993896484 > (8164) 2.3730731010437 > (8164) 2 > (8164) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 O 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.2100 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 3.3600 -1.7000 0.0000 O 0 0 0 0 0 0 4.2000 -1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 -0.2400 0.0000 N 0 0 0 0 0 0 -3.3600 0.2400 0.0000 C 0 0 0 0 0 0 -4.2000 -0.2400 0.0000 C 0 0 0 0 0 0 -4.2000 -1.2100 0.0000 O 0 0 0 0 0 0 -3.3600 -1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 1.7000 0.0000 C 0 0 0 0 0 0 -3.3600 1.2100 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 3 0 M END > (8165) R656437 > (8165) C15H15N3O3 > (8165) 285.302520751953 > (8165) > (8165) 103 > (8165) E > (8165) 2 > (8165) MyriaScreenII > (8165) http://myriascreen.com/ > (8165) c1(c(oc(n1)c1ccc(cc1)OC)N1CCOCC1)C#N > (8165) 2-(4-methoxyphenyl)-5-morpholin-4-yl-1,3-oxazole-4-carbonitrile > (8165) 6 > (8165) 4 > (8165) 0 > (8165) -3.63621473312378 > (8165) 1.19716036319733 > (8165) 3 > (8165) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.4200 1.9400 0.0000 C 0 0 0 0 0 0 -0.4200 0.9700 0.0000 C 0 0 0 0 0 0 0.4200 0.4900 0.0000 O 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 1.2600 1.9400 0.0000 N 0 0 0 0 0 0 2.1000 0.4900 0.0000 C 0 0 0 0 0 0 2.1000 -0.4900 0.0000 C 0 0 0 0 0 0 2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 3.7900 -0.4900 0.0000 C 0 0 0 0 0 0 3.7900 0.4900 0.0000 C 0 0 0 0 0 0 2.9400 0.9700 0.0000 C 0 0 0 0 0 0 4.6300 -0.9700 0.0000 Cl 0 0 0 0 0 0 -1.2600 0.4900 0.0000 N 0 0 0 0 0 0 -1.2600 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9700 0.0000 C 0 0 0 0 0 0 -2.9400 -0.4900 0.0000 C 0 0 0 0 0 0 -3.7900 -0.9700 0.0000 C 0 0 0 0 0 0 -3.7900 -1.9400 0.0000 C 0 0 0 0 0 0 -2.9400 -2.4300 0.0000 C 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 C 0 0 0 0 0 0 -4.6300 -2.4300 0.0000 C 0 0 0 0 0 0 -1.2600 2.4300 0.0000 C 0 0 0 0 0 0 -2.1000 1.9400 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 22 23 3 0 M END > (8166) R656453 > (8166) C18H14ClN3O > (8166) 323.781494140625 > (8166) > (8166) 103 > (8166) F > (8166) 2 > (8166) MyriaScreenII > (8166) http://myriascreen.com/ > (8166) c1(c(oc(n1)c1ccc(cc1)Cl)NCc1ccc(cc1)C)C#N > (8166) 2-(4-chlorophenyl)-5-{[(4-methylphenyl)methyl]amino}-1,3-oxazole-4-carbonitril e > (8166) 4 > (8166) 4 > (8166) 1 > (8166) -4.69386148452759 > (8166) 4.37845611572266 > (8166) 1 > (8166) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 1.6600 -0.9600 0.0000 S 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 2.4900 0.4800 0.0000 N 0 0 0 0 0 0 2.4800 -0.4800 0.0000 C 0 0 0 0 0 0 3.3100 -0.9600 0.0000 O 0 0 0 0 0 0 0.0000 0.9600 0.0000 O 0 0 0 0 0 0 0.0000 -0.9600 0.0000 N 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -1.6500 0.9600 0.0000 C 0 0 0 0 0 0 -2.4800 0.4800 0.0000 C 0 0 0 0 0 0 -2.4800 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6500 -0.9600 0.0000 C 0 0 0 0 0 0 -3.3100 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 8 1 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > (8167) R660256 > (8167) C10H10N2O2S > (8167) 222.267684936523 > (8167) > (8167) 103 > (8167) G > (8167) 2 > (8167) MyriaScreenII > (8167) http://myriascreen.com/ > (8167) S1C(C(NC1=O)=O)Nc1cccc(c1)C > (8167) 5-[(3-methylphenyl)amino]-1,3-thiazolidine-2,4-dione > (8167) 4 > (8167) 4 > (8167) 1 > (8167) -2.75880098342896 > (8167) -0.064337283372879 > (8167) 2 > (8167) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 35 0 0 0 0 0 0 0 0999 V2000 -1.2700 -0.4700 0.0000 N 0 0 0 0 0 0 -1.2700 -1.4500 0.0000 C 0 0 0 0 0 0 -0.4200 -1.9400 0.0000 N 0 0 0 0 0 0 0.4200 -1.4500 0.0000 C 0 0 0 0 0 0 0.4200 -0.4700 0.0000 C 0 0 0 0 0 0 -0.4200 0.0200 0.0000 C 0 0 0 0 0 0 -0.9100 0.8700 0.0000 C 0 0 0 0 0 0 -1.8900 0.8700 0.0000 C 0 0 0 0 0 0 -2.3800 1.7100 0.0000 C 0 0 0 0 0 0 -1.8900 2.5600 0.0000 C 0 0 0 0 0 0 -0.9100 2.5600 0.0000 C 0 0 0 0 0 0 -0.4200 1.7100 0.0000 C 0 0 0 0 0 0 -2.3800 3.4100 0.0000 Cl 0 0 0 0 0 0 1.2700 0.0200 0.0000 C 0 0 0 0 0 0 2.1200 -0.4700 0.0000 O 0 0 0 0 0 0 2.1200 -1.4500 0.0000 C 0 0 0 0 0 0 1.2700 -1.9400 0.0000 C 0 0 0 0 0 0 1.2700 -2.9200 0.0000 C 0 0 0 0 0 0 2.1200 -3.4100 0.0000 C 0 0 0 0 0 0 2.9700 -2.9200 0.0000 C 0 0 0 0 0 0 2.9700 -1.9400 0.0000 C 0 0 0 0 0 0 1.2700 1.0000 0.0000 C 0 0 0 0 0 0 2.1200 1.4900 0.0000 C 0 0 0 0 0 0 2.1200 2.4700 0.0000 C 0 0 0 0 0 0 1.2700 2.9600 0.0000 C 0 0 0 0 0 0 0.4200 2.4700 0.0000 C 0 0 0 0 0 0 0.4200 1.4900 0.0000 C 0 0 0 0 0 0 -2.1200 -1.9400 0.0000 N 0 0 0 0 0 0 -2.9700 -1.4500 0.0000 C 0 0 0 0 0 0 -2.9700 -0.4700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 30 1 0 2 3 1 0 2 28 2 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 1 0 14 22 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 28 29 1 0 29 30 2 0 M END > (8168) R661198 > (8168) C24H17ClN4O > (8168) 412.878051757813 > (8168) > (8168) 103 > (8168) H > (8168) 2 > (8168) MyriaScreenII > (8168) http://myriascreen.com/ > (8168) n12c(NC3=C(C1c1ccc(cc1)Cl)C(Oc1c3cccc1)c1ccccc1)ncn2 > (8168) 7-(4-chlorophenyl)-6-phenyl-7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazolo[1 ,5-a]pyrimidine > (8168) 5 > (8168) 3 > (8168) 0 > (8168) -5.73738765716553 > (8168) 6.28418159484863 > (8168) 1 > (8168) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 35 0 0 0 0 0 0 0 0999 V2000 -1.2700 -0.7300 0.0000 N 0 0 0 0 0 0 -1.2700 -1.7100 0.0000 C 0 0 0 0 0 0 -0.4200 -2.2000 0.0000 N 0 0 0 0 0 0 0.4200 -1.7100 0.0000 C 0 0 0 0 0 0 0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.9100 0.6000 0.0000 C 0 0 0 0 0 0 -1.8900 0.6000 0.0000 C 0 0 0 0 0 0 -2.3800 1.4500 0.0000 C 0 0 0 0 0 0 -1.8900 2.3000 0.0000 C 0 0 0 0 0 0 -0.9100 2.3000 0.0000 C 0 0 0 0 0 0 -0.4200 1.4500 0.0000 C 0 0 0 0 0 0 1.2700 -0.2400 0.0000 C 0 0 0 0 0 0 2.1200 -0.7300 0.0000 O 0 0 0 0 0 0 2.1200 -1.7100 0.0000 C 0 0 0 0 0 0 1.2700 -2.2000 0.0000 C 0 0 0 0 0 0 1.2700 -3.1800 0.0000 C 0 0 0 0 0 0 2.1200 -3.6700 0.0000 C 0 0 0 0 0 0 2.9700 -3.1800 0.0000 C 0 0 0 0 0 0 2.9700 -2.2000 0.0000 C 0 0 0 0 0 0 1.2700 0.7300 0.0000 C 0 0 0 0 0 0 2.1200 1.2200 0.0000 C 0 0 0 0 0 0 2.1200 2.2000 0.0000 C 0 0 0 0 0 0 1.2700 2.6900 0.0000 C 0 0 0 0 0 0 0.4200 2.2000 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 1.2700 3.6700 0.0000 Cl 0 0 0 0 0 0 -2.1200 -2.2000 0.0000 N 0 0 0 0 0 0 -2.9700 -1.7100 0.0000 C 0 0 0 0 0 0 -2.9700 -0.7300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 30 1 0 2 3 1 0 2 28 2 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 13 21 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 28 29 1 0 29 30 2 0 M END > (8169) R661279 > (8169) C24H17ClN4O > (8169) 412.878051757813 > (8169) > (8169) 103 > (8169) A > (8169) 3 > (8169) MyriaScreenII > (8169) http://myriascreen.com/ > (8169) n12c(NC3=C(C1c1ccccc1)C(Oc1c3cccc1)c1ccc(cc1)Cl)ncn2 > (8169) 6-(4-chlorophenyl)-7-phenyl-7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazolo[1 ,5-a]pyrimidine > (8169) 5 > (8169) 3 > (8169) 0 > (8169) -5.72114753723145 > (8169) 6.22764825820923 > (8169) 1 > (8169) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 35 0 0 0 0 0 0 0 0999 V2000 -1.2700 -0.7300 0.0000 N 0 0 0 0 0 0 -1.2700 -1.7100 0.0000 C 0 0 0 0 0 0 -0.4200 -2.2000 0.0000 N 0 0 0 0 0 0 0.4200 -1.7100 0.0000 C 0 0 0 0 0 0 0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.9100 0.6000 0.0000 C 0 0 0 0 0 0 -1.8900 0.6000 0.0000 C 0 0 0 0 0 0 -2.3800 1.4500 0.0000 C 0 0 0 0 0 0 -1.8900 2.3000 0.0000 C 0 0 0 0 0 0 -0.9100 2.3000 0.0000 C 0 0 0 0 0 0 -0.4200 1.4500 0.0000 C 0 0 0 0 0 0 1.2700 -0.2400 0.0000 C 0 0 0 0 0 0 2.1200 -0.7300 0.0000 O 0 0 0 0 0 0 2.1200 -1.7100 0.0000 C 0 0 0 0 0 0 1.2700 -2.2000 0.0000 C 0 0 0 0 0 0 1.2700 -3.1800 0.0000 C 0 0 0 0 0 0 2.1200 -3.6700 0.0000 C 0 0 0 0 0 0 2.9700 -3.1800 0.0000 C 0 0 0 0 0 0 2.9700 -2.2000 0.0000 C 0 0 0 0 0 0 1.2700 0.7300 0.0000 C 0 0 0 0 0 0 2.1200 1.2200 0.0000 C 0 0 0 0 0 0 2.1200 2.2000 0.0000 C 0 0 0 0 0 0 1.2700 2.6900 0.0000 C 0 0 0 0 0 0 0.4200 2.2000 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 1.2700 3.6700 0.0000 Br 0 0 0 0 0 0 -2.1200 -2.2000 0.0000 N 0 0 0 0 0 0 -2.9700 -1.7100 0.0000 C 0 0 0 0 0 0 -2.9700 -0.7300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 30 1 0 2 3 1 0 2 28 2 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 13 21 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 28 29 1 0 29 30 2 0 M END > (8170) R661309 > (8170) C24H17BrN4O > (8170) 457.329345703125 > (8170) > (8170) 103 > (8170) B > (8170) 3 > (8170) MyriaScreenII > (8170) http://myriascreen.com/ > (8170) n12c(NC3=C(C1c1ccccc1)C(Oc1c3cccc1)c1ccc(cc1)Br)ncn2 > (8170) 6-(4-bromophenyl)-7-phenyl-7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazolo[1, 5-a]pyrimidine > (8170) 5 > (8170) 3 > (8170) 0 > (8170) -5.80239629745483 > (8170) 6.4080810546875 > (8170) 1 > (8170) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 36 0 0 0 0 0 0 0 0999 V2000 -1.7000 -0.2400 0.0000 N 0 0 0 0 0 0 -1.7000 -1.2300 0.0000 C 0 0 0 0 0 0 -0.8500 -1.7200 0.0000 N 0 0 0 0 0 0 0.0000 -1.2300 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8500 0.2500 0.0000 C 0 0 0 0 0 0 -1.3400 1.0900 0.0000 C 0 0 0 0 0 0 -2.3200 1.0900 0.0000 C 0 0 0 0 0 0 -2.8100 1.9400 0.0000 C 0 0 0 0 0 0 -2.3200 2.7900 0.0000 C 0 0 0 0 0 0 -1.3400 2.7900 0.0000 C 0 0 0 0 0 0 -0.8500 1.9400 0.0000 C 0 0 0 0 0 0 0.8500 0.2500 0.0000 C 0 0 0 0 0 0 1.7000 -0.2400 0.0000 O 0 0 0 0 0 0 1.7000 -1.2300 0.0000 C 0 0 0 0 0 0 0.8500 -1.7200 0.0000 C 0 0 0 0 0 0 0.8500 -2.7000 0.0000 C 0 0 0 0 0 0 1.7000 -3.1900 0.0000 C 0 0 0 0 0 0 2.5500 -2.7000 0.0000 C 0 0 0 0 0 0 2.5500 -1.7200 0.0000 C 0 0 0 0 0 0 0.8500 1.2300 0.0000 C 0 0 0 0 0 0 1.7000 1.7200 0.0000 C 0 0 0 0 0 0 1.7000 2.7000 0.0000 C 0 0 0 0 0 0 0.8500 3.1900 0.0000 C 0 0 0 0 0 0 0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0.0000 1.7200 0.0000 C 0 0 0 0 0 0 2.5500 1.2300 0.0000 O 0 0 0 0 0 0 3.4000 1.7200 0.0000 C 0 0 0 0 0 0 -2.5500 -1.7200 0.0000 N 0 0 0 0 0 0 -3.4000 -1.2300 0.0000 C 0 0 0 0 0 0 -3.4000 -0.2400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 31 1 0 2 3 1 0 2 29 2 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 13 21 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 21 26 1 0 22 23 1 0 22 27 1 0 23 24 2 0 24 25 1 0 25 26 2 0 27 28 1 0 29 30 1 0 30 31 2 0 M END > (8171) R661325 > (8171) C25H20N4O2 > (8171) 408.459564208984 > (8171) > (8171) 103 > (8171) C > (8171) 3 > (8171) MyriaScreenII > (8171) http://myriascreen.com/ > (8171) n12c(NC3=C(C1c1ccccc1)C(Oc1c3cccc1)c1c(cccc1)OC)ncn2 > (8171) 2-methoxy-1-(7-phenyl(7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazolo[1,5-a]p yrimidin-6-yl))benzene > (8171) 6 > (8171) 4 > (8171) 2 > (8171) -5.59085845947266 > (8171) 5.68263816833496 > (8171) 2 > (8171) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 37 0 0 0 0 0 0 0 0999 V2000 -1.2700 -0.9800 0.0000 N 0 0 0 0 0 0 -1.2700 -1.9600 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4500 0.0000 N 0 0 0 0 0 0 0.4200 -1.9600 0.0000 C 0 0 0 0 0 0 0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -0.9100 0.3600 0.0000 C 0 0 0 0 0 0 -1.9000 0.3600 0.0000 C 0 0 0 0 0 0 -2.3900 1.2100 0.0000 C 0 0 0 0 0 0 -1.9000 2.0600 0.0000 C 0 0 0 0 0 0 -0.9100 2.0600 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 1.2700 -0.4900 0.0000 C 0 0 0 0 0 0 2.1200 -0.9800 0.0000 O 0 0 0 0 0 0 2.1200 -1.9600 0.0000 C 0 0 0 0 0 0 1.2700 -2.4500 0.0000 C 0 0 0 0 0 0 1.2700 -3.4300 0.0000 C 0 0 0 0 0 0 2.1200 -3.9200 0.0000 C 0 0 0 0 0 0 2.9700 -3.4300 0.0000 C 0 0 0 0 0 0 2.9700 -2.4500 0.0000 C 0 0 0 0 0 0 1.2700 0.4900 0.0000 C 0 0 0 0 0 0 2.1200 0.9800 0.0000 C 0 0 0 0 0 0 2.1200 1.9600 0.0000 C 0 0 0 0 0 0 1.2700 2.4500 0.0000 C 0 0 0 0 0 0 0.4200 1.9600 0.0000 C 0 0 0 0 0 0 0.4200 0.9800 0.0000 C 0 0 0 0 0 0 1.2700 3.4300 0.0000 N 0 0 0 0 0 0 2.1200 3.9200 0.0000 C 0 0 0 0 0 0 0.4200 3.9200 0.0000 C 0 0 0 0 0 0 -2.1200 -2.4500 0.0000 N 0 0 0 0 0 0 -2.9700 -1.9600 0.0000 C 0 0 0 0 0 0 -2.9700 -0.9800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 32 1 0 2 3 1 0 2 30 2 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 13 21 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 27 28 1 0 27 29 1 0 30 31 1 0 31 32 2 0 M END > (8172) R661333 > (8172) C26H23N5O > (8172) 421.501708984375 > (8172) > (8172) 103 > (8172) D > (8172) 3 > (8172) MyriaScreenII > (8172) http://myriascreen.com/ > (8172) n12c(NC3=C(C1c1ccccc1)C(Oc1c3cccc1)c1ccc(cc1)N(C)C)ncn2 > (8172) dimethyl[4-(7-phenyl(7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazolo[1,5-a]py rimidin-6-yl))phenyl]amine > (8172) 6 > (8172) 3 > (8172) 0 > (8172) -5.85690879821777 > (8172) 6.13076162338257 > (8172) 1 > (8172) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 36 0 0 0 0 0 0 0 0999 V2000 -1.2700 -0.4700 0.0000 N 0 0 0 0 0 0 -1.2700 -1.4500 0.0000 C 0 0 0 0 0 0 -0.4200 -1.9400 0.0000 N 0 0 0 0 0 0 0.4200 -1.4500 0.0000 C 0 0 0 0 0 0 0.4200 -0.4700 0.0000 C 0 0 0 0 0 0 -0.4200 0.0200 0.0000 C 0 0 0 0 0 0 -0.9100 0.8700 0.0000 C 0 0 0 0 0 0 -1.8900 0.8700 0.0000 C 0 0 0 0 0 0 -2.3800 1.7200 0.0000 C 0 0 0 0 0 0 -1.8900 2.5600 0.0000 C 0 0 0 0 0 0 -0.9100 2.5600 0.0000 C 0 0 0 0 0 0 -0.4200 1.7200 0.0000 C 0 0 0 0 0 0 -2.3800 3.4100 0.0000 Cl 0 0 0 0 0 0 1.2700 0.0200 0.0000 C 0 0 0 0 0 0 2.1200 -0.4700 0.0000 O 0 0 0 0 0 0 2.1200 -1.4500 0.0000 C 0 0 0 0 0 0 1.2700 -1.9400 0.0000 C 0 0 0 0 0 0 1.2700 -2.9200 0.0000 C 0 0 0 0 0 0 2.1200 -3.4100 0.0000 C 0 0 0 0 0 0 2.9700 -2.9200 0.0000 C 0 0 0 0 0 0 2.9700 -1.9400 0.0000 C 0 0 0 0 0 0 1.2700 1.0000 0.0000 C 0 0 0 0 0 0 2.1200 1.4900 0.0000 C 0 0 0 0 0 0 2.1200 2.4700 0.0000 C 0 0 0 0 0 0 1.2700 2.9600 0.0000 C 0 0 0 0 0 0 0.4200 2.4700 0.0000 C 0 0 0 0 0 0 0.4200 1.4900 0.0000 C 0 0 0 0 0 0 2.9700 1.0000 0.0000 Cl 0 0 0 0 0 0 -2.1200 -1.9400 0.0000 N 0 0 0 0 0 0 -2.9700 -1.4500 0.0000 C 0 0 0 0 0 0 -2.9700 -0.4700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 31 1 0 2 3 1 0 2 29 2 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 1 0 14 22 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 2 0 22 27 1 0 23 24 1 0 23 28 1 0 24 25 2 0 25 26 1 0 26 27 2 0 29 30 1 0 30 31 2 0 M END > (8173) R661457 > (8173) C24H16Cl2N4O > (8173) 447.322814941406 > (8173) > (8173) 103 > (8173) E > (8173) 3 > (8173) MyriaScreenII > (8173) http://myriascreen.com/ > (8173) n12c(NC3=C(C1c1ccc(cc1)Cl)C(Oc1c3cccc1)c1c(cccc1)Cl)ncn2 > (8173) 6-(2-chlorophenyl)-7-(4-chlorophenyl)-7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4- triazolo[1,5-a]pyrimidine > (8173) 5 > (8173) 3 > (8173) 1 > (8173) -5.99132442474365 > (8173) 6.86339664459229 > (8173) 1 > (8173) 1 $$$$ 12131116032D http://www.chemnavigator.com 37 42 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.9800 0.0000 N 0 0 0 0 0 0 -1.2600 -1.9700 0.0000 C 0 0 0 0 0 0 -0.4100 -2.4600 0.0000 N 0 0 0 0 0 0 0.4400 -1.9700 0.0000 C 0 0 0 0 0 0 0.4400 -0.9800 0.0000 C 0 0 0 0 0 0 -0.4100 -0.4900 0.0000 C 0 0 0 0 0 0 -0.9000 0.3600 0.0000 C 0 0 0 0 0 0 -1.8800 0.3600 0.0000 C 0 0 0 0 0 0 -2.3700 1.2100 0.0000 C 0 0 0 0 0 0 -1.8800 2.0600 0.0000 C 0 0 0 0 0 0 -0.9000 2.0600 0.0000 C 0 0 0 0 0 0 -0.4100 1.2100 0.0000 C 0 0 0 0 0 0 -2.3700 2.9100 0.0000 O 0 0 0 0 0 0 -1.8800 3.7600 0.0000 C 0 0 0 0 0 0 -3.3600 1.2100 0.0000 O 0 0 0 0 0 0 -3.8500 0.3600 0.0000 C 0 0 0 0 0 0 1.2900 -0.4900 0.0000 C 0 0 0 0 0 0 2.1500 -0.9800 0.0000 O 0 0 0 0 0 0 2.1500 -1.9700 0.0000 C 0 0 0 0 0 0 1.2900 -2.4600 0.0000 C 0 0 0 0 0 0 1.2900 -3.4400 0.0000 C 0 0 0 0 0 0 2.1500 -3.9300 0.0000 C 0 0 0 0 0 0 3.0000 -3.4400 0.0000 C 0 0 0 0 0 0 3.0000 -2.4600 0.0000 C 0 0 0 0 0 0 1.2900 0.4900 0.0000 C 0 0 0 0 0 0 2.1500 0.9800 0.0000 C 0 0 0 0 0 0 2.1500 1.9700 0.0000 C 0 0 0 0 0 0 1.2900 2.4600 0.0000 C 0 0 0 0 0 0 0.4400 1.9700 0.0000 C 0 0 0 0 0 0 0.4400 0.9800 0.0000 C 0 0 0 0 0 0 1.2900 3.4400 0.0000 O 0 0 0 0 0 0 2.1500 3.9300 0.0000 C 0 0 0 0 0 0 3.0000 2.4600 0.0000 O 0 0 0 0 0 0 3.8500 1.9700 0.0000 C 0 0 0 0 0 0 -2.1100 -2.4600 0.0000 N 0 0 0 0 0 0 -2.9600 -1.9700 0.0000 C 0 0 0 0 0 0 -2.9600 -0.9800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 37 1 0 2 3 1 0 2 35 2 0 3 4 1 0 4 5 2 0 4 20 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 1 0 17 18 1 0 17 25 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 27 33 1 0 28 29 1 0 28 31 1 0 29 30 2 0 31 32 1 0 33 34 1 0 35 36 1 0 36 37 2 0 M END > (8174) R661597 > (8174) C28H26N4O5 > (8174) 498.538391113281 > (8174) > (8174) 103 > (8174) F > (8174) 3 > (8174) MyriaScreenII > (8174) http://myriascreen.com/ > (8174) n12c(NC3=C(C1c1cc(c(cc1)OC)OC)C(Oc1c3cccc1)c1cc(c(cc1)OC)OC)ncn2 > (8174) 4-[7-(3,4-dimethoxyphenyl)(7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazolo[1, 5-a]pyrimidin-6-yl)]-1,2-dimethoxybenzene > (8174) 9 > (8174) 4 > (8174) 6 > (8174) -5.69762945175171 > (8174) 4.95265245437622 > (8174) 5 > (8174) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 36 0 0 0 0 0 0 0 0999 V2000 -1.2700 -0.7300 0.0000 N 0 0 0 0 0 0 -1.2700 -1.7200 0.0000 C 0 0 0 0 0 0 -0.4200 -2.2100 0.0000 N 0 0 0 0 0 0 0.4200 -1.7200 0.0000 C 0 0 0 0 0 0 0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.9100 0.6000 0.0000 C 0 0 0 0 0 0 -1.8900 0.6000 0.0000 C 0 0 0 0 0 0 -2.3800 1.4500 0.0000 C 0 0 0 0 0 0 -1.8900 2.3000 0.0000 C 0 0 0 0 0 0 -0.9100 2.3000 0.0000 C 0 0 0 0 0 0 -0.4200 1.4500 0.0000 C 0 0 0 0 0 0 -2.3800 3.1500 0.0000 C 0 0 0 0 0 0 1.2700 -0.2400 0.0000 C 0 0 0 0 0 0 2.1200 -0.7300 0.0000 O 0 0 0 0 0 0 2.1200 -1.7200 0.0000 C 0 0 0 0 0 0 1.2700 -2.2100 0.0000 C 0 0 0 0 0 0 1.2700 -3.1900 0.0000 C 0 0 0 0 0 0 2.1200 -3.6800 0.0000 C 0 0 0 0 0 0 2.9700 -3.1900 0.0000 C 0 0 0 0 0 0 2.9700 -2.2100 0.0000 C 0 0 0 0 0 0 1.2700 0.7300 0.0000 C 0 0 0 0 0 0 2.1200 1.2200 0.0000 C 0 0 0 0 0 0 2.1200 2.2100 0.0000 C 0 0 0 0 0 0 1.2700 2.6900 0.0000 C 0 0 0 0 0 0 0.4200 2.2100 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 1.2700 3.6800 0.0000 Cl 0 0 0 0 0 0 -2.1200 -2.2100 0.0000 N 0 0 0 0 0 0 -2.9700 -1.7200 0.0000 C 0 0 0 0 0 0 -2.9700 -0.7300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 31 1 0 2 3 1 0 2 29 2 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 1 0 14 22 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 28 1 0 26 27 2 0 29 30 1 0 30 31 2 0 M END > (8175) R661627 > (8175) C25H19ClN4O > (8175) 426.904907226563 > (8175) > (8175) 103 > (8175) G > (8175) 3 > (8175) MyriaScreenII > (8175) http://myriascreen.com/ > (8175) n12c(NC3=C(C1c1ccc(cc1)C)C(Oc1c3cccc1)c1ccc(cc1)Cl)ncn2 > (8175) 6-(4-chlorophenyl)-7-(4-methylphenyl)-7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4- triazolo[1,5-a]pyrimidine > (8175) 5 > (8175) 3 > (8175) 0 > (8175) -5.99790239334106 > (8175) 6.88499164581299 > (8175) 1 > (8175) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 N 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 1.5000 0.0000 C 0 0 0 0 0 0 4.3300 1.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 -1.5000 0.0000 F 0 0 0 0 0 0 0.8600 1.0000 0.0000 O 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.9900 0.0000 C 0 0 0 0 0 0 -1.7300 1.4900 0.0000 N 0 0 0 0 0 0 -2.6000 0.9900 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5100 0.0000 S 0 0 0 0 0 0 -3.4600 -0.5100 0.0000 C 0 0 0 0 0 0 -4.3300 0.0000 0.0000 C 0 0 0 0 0 0 -4.3300 0.9900 0.0000 C 0 0 0 0 0 0 -3.4600 1.4900 0.0000 C 0 0 0 0 0 0 0.0000 1.4900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 22 2 0 14 15 1 0 15 16 2 0 15 21 1 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (8176) R661856 > (8176) C16H13FN2O2S > (8176) 316.355895996094 > (8176) > (8176) 103 > (8176) H > (8176) 3 > (8176) MyriaScreenII > (8176) http://myriascreen.com/ > (8176) C(C(Nc1ccccc1F)=O)C1C(Nc2c(S1)cccc2)=O > (8176) N-(2-fluorophenyl)-2-(3-oxo(2H,4H-benzo[e]1,4-thiazin-2-yl))acetamide > (8176) 4 > (8176) 4 > (8176) 2 > (8176) -4.030930519104 > (8176) 2.88591718673706 > (8176) 2 > (8176) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -3.3000 -1.1900 0.0000 O 0 0 0 0 0 0 -4.1200 -0.7100 0.0000 C 0 0 0 0 0 0 -4.1200 0.2400 0.0000 C 0 0 0 0 0 0 -2.4700 0.2400 0.0000 C 0 0 0 0 0 0 -2.4800 -0.7100 0.0000 C 0 0 0 0 0 0 -1.6500 -1.1900 0.0000 C 0 0 0 0 0 0 -0.8300 -0.7100 0.0000 N 0 0 0 0 0 0 0.0000 -1.1900 0.0000 C 0 0 0 0 0 0 0.0000 -2.1400 0.0000 O 0 0 0 0 0 0 0.8200 -0.7200 0.0000 C 0 0 0 0 0 0 1.6500 -1.1900 0.0000 S 0 0 0 0 0 0 2.4700 -0.7200 0.0000 C 0 0 0 0 0 0 2.4700 0.2400 0.0000 C 0 0 0 0 0 0 0.8200 0.2400 0.0000 C 0 0 0 0 0 0 1.3000 1.0600 0.0000 Cl 0 0 0 0 0 0 3.3000 0.7100 0.0000 C 0 0 0 0 0 0 4.1200 0.2400 0.0000 C 0 0 0 0 0 0 4.1200 -0.7200 0.0000 C 0 0 0 0 0 0 3.3000 -1.1900 0.0000 C 0 0 0 0 0 0 -0.8300 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.7100 0.0000 C 0 0 0 0 0 0 0.0000 1.6700 0.0000 C 0 0 0 0 0 0 -0.8300 2.1400 0.0000 C 0 0 0 0 0 0 -1.6500 1.6700 0.0000 C 0 0 0 0 0 0 -1.6500 0.7100 0.0000 N 0 0 0 0 0 0 -1.6500 -2.1400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 26 1 0 7 8 1 0 7 20 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 19 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (8177) R662097 > (8177) C20H15ClN2O2S > (8177) 382.870086669922 > (8177) > (8177) 103 > (8177) A > (8177) 4 > (8177) MyriaScreenII > (8177) http://myriascreen.com/ > (8177) o1cccc1C(N(C(=O)c1sc2c(cccc2)c1Cl)c1ccccn1)C > (8177) (3-chlorobenzo[b]thiophen-2-yl)-N-(2-furylethyl)-N-(2-pyridyl)carboxamide > (8177) 4 > (8177) 4 > (8177) 3 > (8177) -5.23989534378052 > (8177) 4.80186414718628 > (8177) 2 > (8177) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 S 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 2.1700 0.0000 0.0000 O 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -2.0000 0.0000 C 0 0 0 0 0 0 3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 4.7600 -2.5000 0.0000 F 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (8178) R662151 > (8178) C15H14FNO2S > (8178) 291.346099853516 > (8178) > (8178) 103 > (8178) B > (8178) 4 > (8178) MyriaScreenII > (8178) http://myriascreen.com/ > (8178) c12c(N(CCC1)S(=O)(=O)c1ccc(cc1)F)cccc2 > (8178) 4-fluoro-1-(1,2,3,4-tetrahydroquinolylsulfonyl)benzene > (8178) 3 > (8178) 4 > (8178) 0 > (8178) -4.42148160934448 > (8178) 3.74432373046875 > (8178) 2 > (8178) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.4100 -0.4700 0.0000 N 0 0 0 0 0 0 -1.2200 0.0000 0.0000 C 0 0 0 0 0 0 -1.2200 0.9400 0.0000 N 0 0 0 0 0 0 0.4100 0.9400 0.0000 C 0 0 0 0 0 0 0.4100 0.0000 0.0000 C 0 0 0 0 0 0 1.2200 0.4700 0.0000 C 0 0 0 0 0 0 2.0400 0.0000 0.0000 O 0 0 0 0 0 0 1.2200 -0.4700 0.0000 C 0 0 0 0 0 0 1.2200 -1.4100 0.0000 O 0 0 0 0 0 0 0.9000 1.2300 0.0000 O 0 0 0 0 0 0 -2.0400 -0.4700 0.0000 N 0 0 0 0 0 0 -0.4000 -1.4100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 1 0 4 10 2 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 M END > (8179) R662348 > (8179) C6H11N3O3 > (8179) 173.171752929688 > (8179) > (8179) 103 > (8179) C > (8179) 4 > (8179) MyriaScreenII > (8179) http://myriascreen.com/ > (8179) N1(C(=NC(C1(CO)CO)=O)N)C > (8179) 2-amino-5,5-bis(hydroxymethyl)-1-methyl-2-imidazolin-4-one > (8179) 6 > (8179) 4 > (8179) 4 > (8179) -2.16068458557129 > (8179) -0.952056229114532 > (8179) 3 > (8179) 4 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.3000 -1.7500 0.0000 N 0 0 0 0 0 0 -1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -3.2500 0.0000 N 0 0 0 0 0 0 0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 2.7500 0.0000 O 0 0 0 0 0 0 -1.3000 3.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 O 0 0 0 0 0 0 1.3000 -3.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -3.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 19 2 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 1 0 15 17 2 0 M END > (8180) R662380 > (8180) C14H16N2O3 > (8180) 260.292724609375 > (8180) > (8180) 103 > (8180) D > (8180) 4 > (8180) MyriaScreenII > (8180) http://myriascreen.com/ > (8180) N1C(NC(=C(C1c1ccc(cc1)OC)C(C)=O)C)=O > (8180) 5-acetyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine > (8180) 5 > (8180) 4 > (8180) 1 > (8180) -3.59587955474854 > (8180) 1.92850816249847 > (8180) 3 > (8180) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 N 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 N 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 N 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 N 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 2.1600 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 9 10 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (8181) R662798 > (8181) C13H15N5 > (8181) 241.295806884766 > (8181) > (8181) 103 > (8181) E > (8181) 4 > (8181) MyriaScreenII > (8181) http://myriascreen.com/ > (8181) c1(nc(cc(n1)C)C)NC(Nc1ccccc1)=N > (8181) (4,6-dimethylpyrimidin-2-yl)[imino(phenylamino)methyl]amine > (8181) 5 > (8181) 4 > (8181) 0 > (8181) -3.38718795776367 > (8181) 1.53698790073395 > (8181) 0 > (8181) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -3.7800 -0.2400 0.0000 N 0 0 0 0 0 0 -3.7800 -1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 -1.7000 0.0000 N 0 0 0 0 0 0 -2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 1.2100 0.0000 O 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -1.7000 0.0000 N 0 0 0 0 0 0 0.4200 -1.7000 0.0000 S 0 0 0 0 0 0 1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 3.7800 -1.7000 0.0000 C 0 0 0 0 0 0 4.6200 -1.2100 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 1.7000 0.0000 C 0 0 0 0 0 0 2.1000 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 2.6700 0.0000 C 0 0 0 0 0 0 -2.9400 -2.6700 0.0000 C 0 0 0 0 0 0 -4.6200 -1.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 M END > (8182) R663026 > (8182) C16H26N4O2S > (8182) 338.474212646484 > (8182) > (8182) 103 > (8182) F > (8182) 4 > (8182) MyriaScreenII > (8182) http://myriascreen.com/ > (8182) [nH]1c(n(c2c(c1=O)n(c(n2)SCCCCC)CCC(C)C)C)=O > (8182) 3-methyl-7-(3-methylbutyl)-8-pentylthio-1,3,7-trihydropurine-2,6-dione > (8182) 6 > (8182) 4 > (8182) 8 > (8182) -4.77198553085327 > (8182) 4.10344409942627 > (8182) 2 > (8182) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -2.4500 0.2400 0.0000 C 0 0 0 0 0 0 -2.4500 -0.7100 0.0000 C 0 0 0 0 0 0 -3.2600 -1.1800 0.0000 C 0 0 0 0 0 0 -4.0800 -0.7100 0.0000 C 0 0 0 0 0 0 -4.0800 0.2400 0.0000 C 0 0 0 0 0 0 -3.2600 0.7100 0.0000 C 0 0 0 0 0 0 -0.8200 -0.7100 0.0000 C 0 0 0 0 0 0 -0.8200 0.2400 0.0000 C 0 0 0 0 0 0 -1.6300 0.7100 0.0000 C 0 0 0 0 0 0 -1.6300 1.6500 0.0000 O 0 0 0 0 0 0 0.8200 0.2400 0.0000 C 0 0 0 0 0 0 0.8200 -0.7100 0.0000 C 0 0 0 0 0 0 0.0000 -1.1800 0.0000 N 0 0 0 0 0 0 1.6300 -1.1800 0.0000 C 0 0 0 0 0 0 2.4500 -0.7100 0.0000 C 0 0 0 0 0 0 2.4500 0.2400 0.0000 C 0 0 0 0 0 0 1.6300 0.7100 0.0000 C 0 0 0 0 0 0 3.2600 -1.1800 0.0000 O 0 0 0 0 0 0 4.0800 -0.7100 0.0000 C 0 0 0 0 0 0 -0.8200 1.1800 0.0000 O 0 0 0 0 0 0 -0.8200 -1.6500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 1 0 7 13 1 0 7 21 1 0 8 9 1 0 8 11 1 0 8 20 1 0 9 10 2 0 11 12 2 0 11 17 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 M END > (8183) R663999 > (8183) C16H13NO4 > (8183) 283.283569335938 > (8183) > (8183) 103 > (8183) G > (8183) 4 > (8183) MyriaScreenII > (8183) http://myriascreen.com/ > (8183) c12c(cccc1)C1(C(C2=O)(c2c(N1)cc(cc2)OC)O)O > (8183) 10a,5a-dihydroxy-3-methoxyindano[1,2-b]indolin-10-one > (8183) 5 > (8183) 4 > (8183) 3 > (8183) -3.23044562339783 > (8183) 0.819362044334412 > (8183) 4 > (8183) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 -2.0400 0.2400 0.0000 C 0 0 0 0 0 0 -2.0400 -0.7100 0.0000 C 0 0 0 0 0 0 -2.8500 -1.1800 0.0000 C 0 0 0 0 0 0 -3.6600 -0.7100 0.0000 C 0 0 0 0 0 0 -3.6600 0.2300 0.0000 C 0 0 0 0 0 0 -2.8500 0.7100 0.0000 C 0 0 0 0 0 0 -0.4100 -0.7100 0.0000 C 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 -1.2200 0.7100 0.0000 C 0 0 0 0 0 0 -1.2200 1.6500 0.0000 O 0 0 0 0 0 0 1.2200 0.2400 0.0000 C 0 0 0 0 0 0 1.2200 -0.7100 0.0000 C 0 0 0 0 0 0 0.4100 -1.1800 0.0000 O 0 0 0 0 0 0 2.0400 -1.1800 0.0000 C 0 0 0 0 0 0 2.8500 -0.7100 0.0000 C 0 0 0 0 0 0 2.8500 0.2400 0.0000 C 0 0 0 0 0 0 2.0400 0.7100 0.0000 C 0 0 0 0 0 0 3.6600 -1.1800 0.0000 O 0 0 0 0 0 0 -0.4100 1.1800 0.0000 O 0 0 0 0 0 0 -0.4100 -1.6500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 1 0 7 13 1 0 7 20 1 0 8 9 1 0 8 11 1 0 8 19 1 0 9 10 2 0 11 12 2 0 11 17 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (8184) R664006 > (8184) C15H10O5 > (8184) 270.241394042969 > (8184) > (8184) 103 > (8184) H > (8184) 4 > (8184) MyriaScreenII > (8184) http://myriascreen.com/ > (8184) c12c(cccc1)C1(C(C2=O)(c2c(O1)cc(cc2)O)O)O > (8184) 3,10a,5a-trihydroxy-10a,5a-dihydrobenzo[d]indano[1,2-b]furan-10-one > (8184) 5 > (8184) 4 > (8184) 3 > (8184) -2.86979413032532 > (8184) 0.178509220480919 > (8184) 5 > (8184) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -2.4500 0.2400 0.0000 C 0 0 0 0 0 0 -2.4500 -0.7100 0.0000 C 0 0 0 0 0 0 -3.2700 -1.1800 0.0000 C 0 0 0 0 0 0 -4.0800 -0.7100 0.0000 C 0 0 0 0 0 0 -4.0800 0.2400 0.0000 C 0 0 0 0 0 0 -3.2700 0.7100 0.0000 C 0 0 0 0 0 0 -0.8200 -0.7100 0.0000 C 0 0 0 0 0 0 -0.8200 0.2400 0.0000 C 0 0 0 0 0 0 -1.6300 0.7100 0.0000 C 0 0 0 0 0 0 -1.6300 1.6500 0.0000 O 0 0 0 0 0 0 0.8200 0.2400 0.0000 C 0 0 0 0 0 0 0.8200 -0.7100 0.0000 C 0 0 0 0 0 0 0.0000 -1.1800 0.0000 O 0 0 0 0 0 0 1.6300 -1.1800 0.0000 C 0 0 0 0 0 0 2.4500 -0.7100 0.0000 C 0 0 0 0 0 0 2.4500 0.2400 0.0000 C 0 0 0 0 0 0 1.6300 0.7100 0.0000 C 0 0 0 0 0 0 3.2600 0.7100 0.0000 O 0 0 0 0 0 0 4.0800 0.2400 0.0000 C 0 0 0 0 0 0 -0.8200 1.1800 0.0000 O 0 0 0 0 0 0 -0.8200 -1.6500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 1 0 7 13 1 0 7 21 1 0 8 9 1 0 8 11 1 0 8 20 1 0 9 10 2 0 11 12 2 0 11 17 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 M END > (8185) R664049 > (8185) C16H12O5 > (8185) 284.268280029297 > (8185) > (8185) 103 > (8185) A > (8185) 5 > (8185) MyriaScreenII > (8185) http://myriascreen.com/ > (8185) c12c(cccc1)C1(C(C2=O)(c2c(O1)ccc(c2)OC)O)O > (8185) 10a,5a-dihydroxy-2-methoxy-10a,5a-dihydrobenzo[d]indano[1,2-b]furan-10-one > (8185) 5 > (8185) 4 > (8185) 3 > (8185) -3.24881291389465 > (8185) 0.705526828765869 > (8185) 5 > (8185) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.4400 0.2400 0.0000 C 0 0 0 0 0 0 -2.4400 -0.7100 0.0000 C 0 0 0 0 0 0 -3.2600 -1.1800 0.0000 C 0 0 0 0 0 0 -4.0700 -0.7100 0.0000 C 0 0 0 0 0 0 -4.0700 0.2300 0.0000 C 0 0 0 0 0 0 -3.2600 0.7100 0.0000 C 0 0 0 0 0 0 -0.8100 -0.7100 0.0000 C 0 0 0 0 0 0 -0.8100 0.2400 0.0000 C 0 0 0 0 0 0 -1.6300 0.7100 0.0000 C 0 0 0 0 0 0 -1.6300 1.6500 0.0000 O 0 0 0 0 0 0 0.8100 0.2400 0.0000 C 0 0 0 0 0 0 0.8100 -0.7100 0.0000 C 0 0 0 0 0 0 0.0000 -1.1800 0.0000 O 0 0 0 0 0 0 1.6300 -1.1800 0.0000 C 0 0 0 0 0 0 1.6300 0.7100 0.0000 C 0 0 0 0 0 0 2.4400 0.2400 0.0000 O 0 0 0 0 0 0 3.2600 0.7100 0.0000 C 0 0 0 0 0 0 4.0700 0.2300 0.0000 C 0 0 0 0 0 0 1.6300 1.6500 0.0000 O 0 0 0 0 0 0 -0.8100 1.1800 0.0000 O 0 0 0 0 0 0 -0.8100 -1.6500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 1 0 7 13 1 0 7 21 1 0 8 9 1 0 8 11 1 0 8 20 1 0 9 10 2 0 11 12 2 0 11 15 1 0 12 13 1 0 12 14 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 1 0 M END > (8186) R664065 > (8186) C15H14O6 > (8186) 290.272552490234 > (8186) > (8186) 103 > (8186) B > (8186) 5 > (8186) MyriaScreenII > (8186) http://myriascreen.com/ > (8186) c12c(cccc1)C1(C(C2=O)(C(=C(O1)C)C(OCC)=O)O)O > (8186) ethyl 3a,8b-dihydroxy-2-methyl-4-oxo-3a,8b-dihydroindano[1,2-b]furan-3-carboxy late > (8186) 6 > (8186) 4 > (8186) 5 > (8186) -3.07908272743225 > (8186) 0.143491193652153 > (8186) 6 > (8186) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -1.0700 -0.3800 0.0000 C 0 0 0 0 0 0 -1.0700 -1.3800 0.0000 C 0 0 0 0 0 0 -1.9400 -1.8800 0.0000 C 0 0 0 0 0 0 -2.8000 -1.3800 0.0000 C 0 0 0 0 0 0 -2.8000 -0.3800 0.0000 C 0 0 0 0 0 0 -1.9400 0.1200 0.0000 C 0 0 0 0 0 0 -0.2800 -2.0000 0.0000 N 0 0 0 0 0 0 0.6900 -1.7700 0.0000 C 0 0 0 0 0 0 1.1200 -0.8700 0.0000 C 0 0 0 0 0 0 0.6800 0.0300 0.0000 C 0 0 0 0 0 0 -0.2900 0.2500 0.0000 N 0 0 0 0 0 0 1.3000 0.8200 0.0000 C 0 0 0 0 0 0 2.3000 0.8200 0.0000 C 0 0 0 0 0 0 2.8000 1.6800 0.0000 C 0 0 0 0 0 0 2.3000 2.5500 0.0000 C 0 0 0 0 0 0 1.3000 2.5500 0.0000 C 0 0 0 0 0 0 0.8000 1.6800 0.0000 C 0 0 0 0 0 0 1.3200 -2.5500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (8187) R664138 > (8187) C15H12N2O > (8187) 236.273162841797 > (8187) > (8187) 103 > (8187) C > (8187) 5 > (8187) MyriaScreenII > (8187) http://myriascreen.com/ > (8187) c12c(cccc1)NC(CC(=N2)c1ccccc1)=O > (8187) 4-phenyl-1H,3H-benzo[b]1,4-diazepin-2-one > (8187) 3 > (8187) 4 > (8187) 0 > (8187) -3.96740102767944 > (8187) 3.14540839195251 > (8187) 1 > (8187) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 27 0 0 0 0 0 0 0 0999 V2000 3.2000 0.9200 0.0000 C 0 0 0 0 0 0 3.2000 0.0000 0.0000 C 0 0 0 0 0 0 2.4000 -0.4600 0.0000 S 0 0 0 0 0 0 1.6000 0.0000 0.0000 C 0 0 0 0 0 0 1.6000 0.9200 0.0000 N 0 0 0 0 0 0 0.8000 -0.4600 0.0000 C 0 0 0 0 0 0 0.8000 -1.3900 0.0000 C 0 0 0 0 0 0 -0.8000 -1.3900 0.0000 C 0 0 0 0 0 0 -0.8000 -0.4600 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 -2.4000 -0.4600 0.0000 S 0 0 0 0 0 0 -3.2000 0.0000 0.0000 C 0 0 0 0 0 0 -3.2000 0.9200 0.0000 C 0 0 0 0 0 0 -1.6000 0.9200 0.0000 N 0 0 0 0 0 0 -4.0000 1.3900 0.0000 C 0 0 0 0 0 0 -4.8100 0.9200 0.0000 C 0 0 0 0 0 0 -4.8100 0.0000 0.0000 C 0 0 0 0 0 0 -4.0000 -0.4600 0.0000 C 0 0 0 0 0 0 4.0000 -0.4600 0.0000 C 0 0 0 0 0 0 4.8100 0.0000 0.0000 C 0 0 0 0 0 0 4.8100 0.9200 0.0000 C 0 0 0 0 0 0 4.0000 1.3900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 2 0 13 19 1 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (8188) R665886 > (8188) C18H10N2OS2 > (8188) 334.422271728516 > (8188) > (8188) 103 > (8188) D > (8188) 5 > (8188) MyriaScreenII > (8188) http://myriascreen.com/ > (8188) c12c(sc(n2)c2ccc(o2)c2sc3c(cccc3)n2)cccc1 > (8188) 2-(5-benzothiazol-2-yl-2-furyl)benzothiazole > (8188) 3 > (8188) 4 > (8188) 2 > (8188) -5.36585140228271 > (8188) 5.89930534362793 > (8188) 1 > (8188) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -4.2100 1.2100 0.0000 C 0 0 0 0 0 0 -4.2100 0.2400 0.0000 C 0 0 0 0 0 0 -3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 1.2100 0.0000 C 0 0 0 0 0 0 -3.3700 1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 N 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -1.2100 0.0000 O 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 2.5200 -1.7000 0.0000 C 0 0 0 0 0 0 3.3700 -1.2100 0.0000 C 0 0 0 0 0 0 3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 2.5200 0.2400 0.0000 C 0 0 0 0 0 0 2.5200 1.2100 0.0000 O 0 0 0 0 0 0 4.2100 -1.7000 0.0000 C 0 0 0 0 0 0 4.2100 -0.7300 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 O 0 0 0 0 0 0 0.0000 1.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 23 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 1 0 16 20 1 0 16 21 1 0 17 18 1 0 18 19 2 0 M END > (8189) R675385 > (8189) C18H19NO4 > (8189) 313.353210449219 > (8189) > (8189) 103 > (8189) E > (8189) 5 > (8189) MyriaScreenII > (8189) http://myriascreen.com/ > (8189) c1ccc2c(c1)C(N(C2=O)CCC1C(CC(CC1=O)(C)C)=O)=O > (8189) 2-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)ethyl]benzo[c]azoline-1,3-dione > (8189) 5 > (8189) 4 > (8189) 2 > (8189) -3.5270516872406 > (8189) 0.160667151212692 > (8189) 4 > (8189) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.4300 0.0000 0.0000 N 0 0 0 0 0 0 1.3000 0.5000 0.0000 S 0 0 0 0 0 0 1.3000 1.5000 0.0000 O 0 0 0 0 0 0 1.3000 -0.5000 0.0000 O 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 4.7600 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 O 0 0 0 0 0 0 -4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 M END > (8190) R676543 > (8190) C15H17NO3S > (8190) 291.370910644531 > (8190) > (8190) 103 > (8190) F > (8190) 5 > (8190) MyriaScreenII > (8190) http://myriascreen.com/ > (8190) N(S(=O)(=O)c1ccc(cc1)C)Cc1ccc(cc1)OC > (8190) [(4-methoxyphenyl)methyl][(4-methylphenyl)sulfonyl]amine > (8190) 4 > (8190) 4 > (8190) 1 > (8190) -4.44984245300293 > (8190) 3.95681643486023 > (8190) 3 > (8190) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 O 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 N 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 1.2500 0.0000 N 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (8191) R676756 > (8191) C13H25N3O > (8191) 239.361114501953 > (8191) > (8191) 103 > (8191) G > (8191) 5 > (8191) MyriaScreenII > (8191) http://myriascreen.com/ > (8191) N(C(=O)C1CCCCC1)CCN1CCNCC1 > (8191) cyclohexyl-N-(2-piperazinylethyl)carboxamide > (8191) 4 > (8191) 4 > (8191) 3 > (8191) -3.60594296455383 > (8191) 1.90967333316803 > (8191) 1 > (8191) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 N 0 0 0 0 0 0 1.3000 0.5000 0.0000 S 0 0 0 0 0 0 1.3000 1.5000 0.0000 O 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 4.7600 -1.5000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 O 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 0.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 21 1 0 2 3 1 0 3 4 2 0 3 5 1 0 3 12 2 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (8192) R676780 > (8192) C17H21NO2S > (8192) 303.42529296875 > (8192) > (8192) 103 > (8192) H > (8192) 5 > (8192) MyriaScreenII > (8192) http://myriascreen.com/ > (8192) N(C(CCc1ccccc1)C)S(=O)(c1ccc(cc1)C)=O > (8192) (1-methyl-3-phenylpropyl)[(4-methylphenyl)sulfonyl]amine > (8192) 3 > (8192) 4 > (8192) 3 > (8192) -4.99894952774048 > (8192) 5.35485172271729 > (8192) 2 > (8192) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 N 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 N 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 2.7500 0.0000 C 0 0 0 0 0 0 1.3000 3.2500 0.0000 C 0 0 0 0 0 0 0.4300 2.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 O 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 N 0 0 0 0 0 0 -0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 0.4300 -3.2500 0.0000 N 0 0 0 0 0 0 1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 2.1700 -3.2500 0.0000 C 0 0 0 0 0 0 3.0300 -2.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -3.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 17 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 1 0 18 19 1 0 18 26 2 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (8193) R677248 > (8193) C20H24N4O2 > (8193) 352.436309814453 > (8193) > (8193) 103 > (8193) A > (8193) 6 > (8193) MyriaScreenII > (8193) http://myriascreen.com/ > (8193) C1CCC(C(C1)NC(Nc1ccccc1)=O)NC(Nc1ccccc1)=O > (8193) (phenylamino)-N-{2-[(phenylamino)carbonylamino]cyclohexyl}carboxamide > (8193) 6 > (8193) 4 > (8193) 2 > (8193) -5.04296636581421 > (8193) 5.56772708892822 > (8193) 2 > (8193) 4 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.5000 0.0000 N 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 1.5000 0.0000 O 0 0 0 0 0 0 0.8700 0.0000 0.0000 O 0 0 0 0 0 0 3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 19 1 0 2 3 1 0 3 4 1 0 3 14 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 11 13 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (8194) R677329 > (8194) C15H20N2O2 > (8194) 260.336090087891 > (8194) > (8194) 103 > (8194) B > (8194) 6 > (8194) MyriaScreenII > (8194) http://myriascreen.com/ > (8194) C1(NC(Nc2ccc(cc2)C(C)=O)=O)CCCCC1 > (8194) [(4-acetylphenyl)amino]-N-cyclohexylcarboxamide > (8194) 4 > (8194) 4 > (8194) 1 > (8194) -4.25922346115112 > (8194) 3.96709704399109 > (8194) 2 > (8194) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.0300 0.9400 0.0000 C 0 0 0 0 0 0 -2.0300 0.0000 0.0000 C 0 0 0 0 0 0 -1.2200 -0.4700 0.0000 S 0 0 0 0 0 0 -0.4100 0.0000 0.0000 C 0 0 0 0 0 0 -0.4100 0.9400 0.0000 C 0 0 0 0 0 0 0.4100 1.4100 0.0000 Cl 0 0 0 0 0 0 0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 1.2200 0.0000 0.0000 N 0 0 0 0 0 0 2.0300 -0.4700 0.0000 C 0 0 0 0 0 0 2.8400 0.0000 0.0000 C 0 0 0 0 0 0 3.6500 -0.4700 0.0000 O 0 0 0 0 0 0 4.4700 0.0000 0.0000 C 0 0 0 0 0 0 4.4700 0.9400 0.0000 C 0 0 0 0 0 0 2.8400 0.9400 0.0000 C 0 0 0 0 0 0 0.4100 -1.4100 0.0000 O 0 0 0 0 0 0 -2.8400 -0.4700 0.0000 C 0 0 0 0 0 0 -3.6500 0.0000 0.0000 C 0 0 0 0 0 0 -3.6500 0.9400 0.0000 C 0 0 0 0 0 0 -2.8400 1.4100 0.0000 C 0 0 0 0 0 0 -4.4700 -0.4700 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 15 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 1 0 13 14 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (8195) R678384 > (8195) C14H13Cl2NO2S > (8195) 330.234161376953 > (8195) > (8195) 103 > (8195) C > (8195) 6 > (8195) MyriaScreenII > (8195) http://myriascreen.com/ > (8195) c12c(sc(c2Cl)C(NCC2OCCC2)=O)cc(cc1)Cl > (8195) (3,6-dichlorobenzo[b]thiophen-2-yl)-N-(oxolan-2-ylmethyl)carboxamide > (8195) 3 > (8195) 4 > (8195) 3 > (8195) -4.55176019668579 > (8195) 4.08917951583862 > (8195) 2 > (8195) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 N 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 N 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 O 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.5000 0.0000 F 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (8196) R689718 > (8196) C15H10ClFN2O > (8196) 288.708374023438 > (8196) > (8196) 103 > (8196) D > (8196) 6 > (8196) MyriaScreenII > (8196) http://myriascreen.com/ > (8196) c12c(ncn(c1=O)Cc1ccccc1F)cc(cc2)Cl > (8196) 7-chloro-3-[(2-fluorophenyl)methyl]-3-hydroquinazolin-4-one > (8196) 3 > (8196) 4 > (8196) 2 > (8196) -4.22838306427002 > (8196) 3.24998879432678 > (8196) 1 > (8196) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 N 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 O 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.0000 0.0000 F 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 1.0000 0.0000 Cl 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > (8197) R689742 > (8197) C15H9Cl2FN2O > (8197) 323.153137207031 > (8197) > (8197) 103 > (8197) E > (8197) 6 > (8197) MyriaScreenII > (8197) http://myriascreen.com/ > (8197) c12c(ncn(c1=O)Cc1ccccc1F)c(cc(c2)Cl)Cl > (8197) 6,8-dichloro-3-[(2-fluorophenyl)methyl]-3-hydroquinazolin-4-one > (8197) 3 > (8197) 4 > (8197) 2 > (8197) -4.51901578903198 > (8197) 3.95709228515625 > (8197) 1 > (8197) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -1.2300 2.6000 0.0000 C 0 0 0 0 0 0 -1.2300 1.6600 0.0000 C 0 0 0 0 0 0 -0.4100 1.1800 0.0000 N 0 0 0 0 0 0 0.4100 1.6600 0.0000 C 0 0 0 0 0 0 0.4100 2.6000 0.0000 C 0 0 0 0 0 0 -0.4100 3.0800 0.0000 C 0 0 0 0 0 0 1.2300 1.1800 0.0000 C 0 0 0 0 0 0 1.2300 0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 -1.2300 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0500 0.2400 0.0000 O 0 0 0 0 0 0 -1.2300 -1.1800 0.0000 C 0 0 0 0 0 0 -2.0500 -1.6600 0.0000 S 0 0 0 0 0 0 -2.0500 -2.6000 0.0000 C 0 0 0 0 0 0 -1.2300 -3.0800 0.0000 C 0 0 0 0 0 0 -0.4100 -1.6600 0.0000 C 0 0 0 0 0 0 2.0500 1.6600 0.0000 C 0 0 0 0 0 0 2.8700 1.1800 0.0000 C 0 0 0 0 0 0 2.0500 2.6000 0.0000 O 0 0 0 0 0 0 -2.0500 1.1800 0.0000 C 0 0 0 0 0 0 -2.8700 1.6600 0.0000 C 0 0 0 0 0 0 -2.8700 2.6000 0.0000 C 0 0 0 0 0 0 -2.0500 3.0800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 9 1 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 7 17 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 1 0 17 19 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (8198) R690260 > (8198) C19H13NO2S > (8198) 319.383758544922 > (8198) > (8198) 103 > (8198) F > (8198) 6 > (8198) MyriaScreenII > (8198) http://myriascreen.com/ > (8198) c12c(n3c(cc1)c(cc3C(=O)c1sccc1)C(C)=O)cccc2 > (8198) 3-acetyl-1-(2-thienylcarbonyl)-10-hydropyrrolo[1,2-a]quinoline > (8198) 3 > (8198) 4 > (8198) 3 > (8198) -4.9581823348999 > (8198) 4.61855697631836 > (8198) 2 > (8198) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 2.0000 0.0000 N 0 0 0 0 0 0 -1.7300 2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 3.5000 0.0000 N 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 N 0 0 0 0 0 0 1.7300 -2.5000 0.0000 O 0 0 0 0 0 0 0.0000 -2.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 3 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 17 19 2 0 M CHG 2 17 1 18 -1 M END > (8199) R690724 > (8199) C14H9N3O2 > (8199) 251.244476318359 > (8199) > (8199) 103 > (8199) G > (8199) 6 > (8199) MyriaScreenII > (8199) http://myriascreen.com/ > (8199) c1cncc(c1)/C=C(\C#N)c1ccc(cc1)[N+]([O-])=O > (8199) (2E)-2-(4-nitrophenyl)-3-(3-pyridyl)prop-2-enenitrile > (8199) 5 > (8199) 4 > (8199) 1 > (8199) -3.83265328407288 > (8199) 2.42294192314148 > (8199) 2 > (8199) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 N 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 Cl 0 0 0 0 0 0 3.4600 0.2500 0.0000 Cl 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 N 0 0 0 0 0 0 -3.4600 0.2500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 15 3 0 2 3 2 0 2 13 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 13 14 3 0 M END > (8200) R690953 > (8200) C10H5Cl2N3 > (8200) 238.075317382813 > (8200) > (8200) 103 > (8200) H > (8200) 6 > (8200) MyriaScreenII > (8200) http://myriascreen.com/ > (8200) C(\C(=C c1cccc(c1Cl)Cl)C#N)#N > (8200) {[(2,3-dichlorophenyl)amino]methylene}methane-1,1-dicarbonitrile > (8200) 3 > (8200) 4 > (8200) 0 > (8200) -3.34144163131714 > (8200) 1.65440738201141 > (8200) 0 > (8200) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 2.1500 0.6700 0.0000 C 0 0 0 0 0 0 2.9500 0.1800 0.0000 S 0 0 0 0 0 0 3.7900 0.6300 0.0000 C 0 0 0 0 0 0 3.7900 1.6000 0.0000 C 0 0 0 0 0 0 2.1500 1.6000 0.0000 C 0 0 0 0 0 0 1.2900 2.0800 0.0000 Cl 0 0 0 0 0 0 4.6500 2.0900 0.0000 C 0 0 0 0 0 0 5.4900 1.6100 0.0000 C 0 0 0 0 0 0 5.4900 0.6300 0.0000 C 0 0 0 0 0 0 4.6500 0.1200 0.0000 C 0 0 0 0 0 0 1.2900 0.2000 0.0000 C 0 0 0 0 0 0 0.4300 0.7000 0.0000 N 0 0 0 0 0 0 -0.4100 0.2200 0.0000 C 0 0 0 0 0 0 -0.4100 -0.7600 0.0000 C 0 0 0 0 0 0 -1.2600 -1.2400 0.0000 C 0 0 0 0 0 0 -2.1400 -0.7500 0.0000 O 0 0 0 0 0 0 -1.2600 -2.1800 0.0000 O 0 0 0 0 0 0 -1.2600 0.7100 0.0000 C 0 0 0 0 0 0 -1.2600 1.6900 0.0000 C 0 0 0 0 0 0 -2.1100 2.1800 0.0000 C 0 0 0 0 0 0 -2.9700 1.6900 0.0000 C 0 0 0 0 0 0 -2.9700 0.7100 0.0000 C 0 0 0 0 0 0 -2.1100 0.2200 0.0000 C 0 0 0 0 0 0 -3.8000 2.1800 0.0000 O 0 0 0 0 0 0 -4.6300 1.6900 0.0000 C 0 0 0 0 0 0 -5.4900 2.1700 0.0000 C 0 0 0 0 0 0 1.2900 -0.8200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 11 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 27 2 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 2 0 15 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 1 0 25 26 1 0 M END > (8201) ST076688 > (8201) C20H18ClNO4S > (8201) 403.885955810547 > (8201) > (8201) 103 > (8201) A > (8201) 7 > (8201) MyriaScreenII > (8201) http://myriascreen.com/ > (8201) c1(sc2ccccc2c1Cl)C(NC(CC(=O)O)c1ccc(cc1)OCC)=O > (8201) 3-[(3-chlorobenzo[b]thiophen-2-yl)carbonylamino]-3-(4-ethoxyphenyl)propanoic a cid > (8201) 5 > (8201) 4 > (8201) 6 > (8201) -5.12108469009399 > (8201) 5.07604074478149 > (8201) 4 > (8201) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -0.0100 -2.9900 0.0000 N 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5100 0.0000 N 0 0 0 0 0 0 -0.0100 -1.0200 0.0000 C 0 0 0 0 0 0 0.8500 -1.5100 0.0000 N 0 0 0 0 0 0 0.8500 -2.5000 0.0000 C 0 0 0 0 0 0 1.7200 -3.0300 0.0000 N 0 0 0 0 0 0 1.7200 -4.0200 0.0000 C 0 0 0 0 0 0 2.5900 -4.5100 0.0000 C 0 0 0 0 0 0 3.4600 -4.0200 0.0000 O 0 0 0 0 0 0 3.4600 -3.0300 0.0000 C 0 0 0 0 0 0 2.5900 -2.5300 0.0000 C 0 0 0 0 0 0 -0.0100 -0.0200 0.0000 N 0 0 0 0 0 0 0.8400 0.4700 0.0000 C 0 0 0 0 0 0 1.8400 -0.0600 0.0000 C 0 0 0 0 0 0 2.6700 0.4700 0.0000 C 0 0 0 0 0 0 2.6600 1.4600 0.0000 O 0 0 0 0 0 0 3.4700 -0.0600 0.0000 O 0 0 0 0 0 0 0.8300 1.4800 0.0000 C 0 0 0 0 0 0 -0.0200 1.9900 0.0000 C 0 0 0 0 0 0 -0.0200 3.0100 0.0000 C 0 0 0 0 0 0 0.8300 3.5200 0.0000 C 0 0 0 0 0 0 1.7000 3.0100 0.0000 C 0 0 0 0 0 0 1.7000 1.9900 0.0000 C 0 0 0 0 0 0 0.8300 4.5100 0.0000 C 0 0 0 0 0 0 -1.7300 -3.0300 0.0000 N 0 0 0 0 0 0 -1.7300 -4.0200 0.0000 C 0 0 0 0 0 0 -2.6000 -4.5100 0.0000 C 0 0 0 0 0 0 -3.4700 -3.9800 0.0000 O 0 0 0 0 0 0 -3.4700 -3.0300 0.0000 C 0 0 0 0 0 0 -2.6000 -2.5300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 26 1 0 3 4 1 0 4 5 2 0 4 13 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 2 0 16 18 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 26 27 1 0 26 31 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 M END > (8202) ST076690 > (8202) C21H28N6O4 > (8202) 428.491363525391 > (8202) > (8202) 103 > (8202) B > (8202) 7 > (8202) MyriaScreenII > (8202) http://myriascreen.com/ > (8202) n1c(nc(nc1N1CCOCC1)NC(CC(=O)O)c1ccc(cc1)C)N1CCOCC1 > (8202) 3-[(4,6-dimorpholin-4-yl(1,3,5-triazin-2-yl))amino]-3-(4-methylphenyl)propanoi c acid > (8202) 10 > (8202) 4 > (8202) 4 > (8202) -3.88400173187256 > (8202) 9.70665588974953E-02 > (8202) 4 > (8202) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -0.0100 -2.9900 0.0000 N 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5100 0.0000 N 0 0 0 0 0 0 -0.0100 -1.0200 0.0000 C 0 0 0 0 0 0 0.8500 -1.5100 0.0000 N 0 0 0 0 0 0 0.8500 -2.5000 0.0000 C 0 0 0 0 0 0 1.7200 -3.0300 0.0000 N 0 0 0 0 0 0 1.7200 -4.0200 0.0000 C 0 0 0 0 0 0 2.5900 -4.5100 0.0000 C 0 0 0 0 0 0 3.4600 -4.0200 0.0000 C 0 0 0 0 0 0 3.4600 -3.0300 0.0000 C 0 0 0 0 0 0 2.5900 -2.5300 0.0000 C 0 0 0 0 0 0 -0.0100 -0.0200 0.0000 N 0 0 0 0 0 0 0.8400 0.4700 0.0000 C 0 0 0 0 0 0 1.8400 -0.0600 0.0000 C 0 0 0 0 0 0 2.6700 0.4700 0.0000 C 0 0 0 0 0 0 2.6600 1.4600 0.0000 O 0 0 0 0 0 0 3.4700 -0.0600 0.0000 O 0 0 0 0 0 0 0.8300 1.4800 0.0000 C 0 0 0 0 0 0 -0.0200 1.9900 0.0000 C 0 0 0 0 0 0 -0.0200 3.0100 0.0000 C 0 0 0 0 0 0 0.8300 3.5200 0.0000 C 0 0 0 0 0 0 1.7000 3.0100 0.0000 C 0 0 0 0 0 0 1.7000 1.9900 0.0000 C 0 0 0 0 0 0 0.8300 4.5100 0.0000 C 0 0 0 0 0 0 -1.7300 -3.0300 0.0000 N 0 0 0 0 0 0 -1.7300 -4.0200 0.0000 C 0 0 0 0 0 0 -2.6000 -4.5100 0.0000 C 0 0 0 0 0 0 -3.4700 -3.9800 0.0000 C 0 0 0 0 0 0 -3.4700 -3.0300 0.0000 C 0 0 0 0 0 0 -2.6000 -2.5300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 26 1 0 3 4 1 0 4 5 2 0 4 13 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 2 0 16 18 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 26 27 1 0 26 31 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 M END > (8203) ST076691 > (8203) C23H32N6O2 > (8203) 424.546325683594 > (8203) > (8203) 103 > (8203) C > (8203) 7 > (8203) MyriaScreenII > (8203) http://myriascreen.com/ > (8203) n1c(nc(nc1N1CCCCC1)NC(CC(=O)O)c1ccc(cc1)C)N1CCCCC1 > (8203) 3-[(4,6-dipiperidyl(1,3,5-triazin-2-yl))amino]-3-(4-methylphenyl)propanoic aci d > (8203) 8 > (8203) 4 > (8203) 4 > (8203) -4.96206855773926 > (8203) 3.51055383682251 > (8203) 2 > (8203) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -2.3600 0.3400 0.0000 C 0 0 0 0 0 0 -2.1800 -0.6500 0.0000 C 0 0 0 0 0 0 -1.2400 -0.9000 0.0000 N 0 0 0 0 0 0 -0.9700 -1.8900 0.0000 C 0 0 0 0 0 0 -0.1000 -2.1100 0.0000 C 0 0 0 0 0 0 0.7800 -2.5900 0.0000 C 0 0 0 0 0 0 0.8100 -3.5600 0.0000 O 0 0 0 0 0 0 1.5900 -2.1100 0.0000 O 0 0 0 0 0 0 -1.6600 -2.5800 0.0000 C 0 0 0 0 0 0 -1.4000 -3.5800 0.0000 C 0 0 0 0 0 0 -2.1300 -4.2900 0.0000 C 0 0 0 0 0 0 -3.1100 -4.0300 0.0000 C 0 0 0 0 0 0 -3.3700 -3.0400 0.0000 C 0 0 0 0 0 0 -2.6600 -2.3200 0.0000 C 0 0 0 0 0 0 -3.8000 -4.7400 0.0000 O 0 0 0 0 0 0 -4.7400 -4.4700 0.0000 C 0 0 0 0 0 0 -5.5300 -3.9000 0.0000 C 0 0 0 0 0 0 -6.4800 -3.6200 0.0000 C 0 0 0 0 0 0 -2.9400 -1.4100 0.0000 O 0 0 0 0 0 0 -3.2700 0.9000 0.0000 C 0 0 0 0 0 0 -2.8400 1.8000 0.0000 C 0 0 0 0 0 0 -3.2200 2.6000 0.0000 C 0 0 0 0 0 0 -2.2900 2.1200 0.0000 C 0 0 0 0 0 0 -2.7000 1.2100 0.0000 C 0 0 0 0 0 0 -1.2500 2.1600 0.0000 C 0 0 0 0 0 0 -0.8700 1.3100 0.0000 C 0 0 0 0 0 0 -1.3900 0.3400 0.0000 C 0 0 0 0 0 0 -1.7900 1.8100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 24 1 0 1 27 1 0 2 3 1 0 2 19 2 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 8 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 16 17 1 0 17 18 1 0 20 21 1 0 21 22 1 0 21 28 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 M END > (8204) ST076692 > (8204) C23H31NO4 > (8204) 385.503479003906 > (8204) > (8204) 103 > (8204) D > (8204) 7 > (8204) MyriaScreenII > (8204) http://myriascreen.com/ > (8204) C12(C(NC(CC(=O)O)c3ccc(cc3)OCCC)=O)CC3CC(C2)CC(C1)C3 > (8204) 3-(adamantanylcarbonylamino)-3-(4-propoxyphenyl)propanoic acid > (8204) 5 > (8204) 3 > (8204) 6 > (8204) -5.78511333465576 > (8204) 7.2919225692749 > (8204) 4 > (8204) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.7400 0.9800 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 N 0 0 0 0 0 0 0.0100 0.9800 0.0000 C 0 0 0 0 0 0 0.8700 1.4800 0.0000 C 0 0 0 0 0 0 1.7500 0.9800 0.0000 N 0 0 0 0 0 0 2.6100 1.4800 0.0000 C 0 0 0 0 0 0 3.4800 0.9500 0.0000 C 0 0 0 0 0 0 3.4800 -0.0100 0.0000 O 0 0 0 0 0 0 2.6100 -0.5100 0.0000 C 0 0 0 0 0 0 1.7500 -0.0100 0.0000 C 0 0 0 0 0 0 0.0100 -0.0100 0.0000 O 0 0 0 0 0 0 -1.7400 -0.0100 0.0000 C 0 0 0 0 0 0 -2.6100 -0.5100 0.0000 C 0 0 0 0 0 0 -3.4800 -0.0100 0.0000 C 0 0 0 0 0 0 -3.4800 0.9800 0.0000 C 0 0 0 0 0 0 -2.6100 1.4800 0.0000 C 0 0 0 0 0 0 -2.5800 -1.5000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 16 1 0 2 3 1 0 3 4 1 0 3 11 2 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 M END > (8205) ST076753 > (8205) C12H17N3O2 > (8205) 235.285995483398 > (8205) > (8205) 103 > (8205) E > (8205) 7 > (8205) MyriaScreenII > (8205) http://myriascreen.com/ > (8205) c1(NC(CN2CCOCC2)=O)cc(ccc1)N > (8205) N-(3-aminophenyl)-2-morpholin-4-ylacetamide > (8205) 5 > (8205) 4 > (8205) 1 > (8205) -2.76270437240601 > (8205) -0.287086546421051 > (8205) 2 > (8205) 3 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -3.4800 -3.4800 0.0000 S 0 0 0 0 0 0 -3.4900 -2.4800 0.0000 N 0 0 0 0 0 0 -2.6300 -1.9800 0.0000 C 0 0 0 0 0 0 -2.6300 -0.9800 0.0000 C 0 0 0 0 0 0 -1.7700 -0.4900 0.0000 C 0 0 0 0 0 0 -0.9000 -0.9800 0.0000 C 0 0 0 0 0 0 -0.0300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.0400 0.5200 0.0000 N 0 0 0 0 0 0 0.8300 1.0300 0.0000 C 0 0 0 0 0 0 0.8200 2.0200 0.0000 C 0 0 0 0 0 0 1.6900 2.5300 0.0000 C 0 0 0 0 0 0 1.8900 3.5100 0.0000 O 0 0 0 0 0 0 2.8800 3.6200 0.0000 C 0 0 0 0 0 0 3.3000 2.7100 0.0000 O 0 0 0 0 0 0 2.5500 2.0300 0.0000 C 0 0 0 0 0 0 2.5600 1.0300 0.0000 C 0 0 0 0 0 0 1.7000 0.5200 0.0000 C 0 0 0 0 0 0 3.8700 3.7600 0.0000 C 0 0 0 0 0 0 4.4900 2.9800 0.0000 C 0 0 0 0 0 0 2.3800 4.4800 0.0000 C 0 0 0 0 0 0 0.8300 -0.9700 0.0000 O 0 0 0 0 0 0 -0.9000 -1.9800 0.0000 C 0 0 0 0 0 0 -1.7600 -2.4800 0.0000 C 0 0 0 0 0 0 -3.4900 -0.4800 0.0000 C 0 0 0 0 0 0 -4.3500 -0.9800 0.0000 C 0 0 0 0 0 0 -4.3500 -1.9800 0.0000 C 0 0 0 0 0 0 -2.4800 -3.4800 0.0000 O 0 0 0 0 0 0 -4.4900 -3.4800 0.0000 O 0 0 0 0 0 0 -3.4800 -4.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 27 2 0 1 28 2 0 1 29 1 0 2 3 1 0 2 26 1 0 3 4 2 0 3 23 1 0 4 5 1 0 4 24 1 0 5 6 2 0 6 7 1 0 6 22 1 0 7 8 1 0 7 21 2 0 8 9 1 0 9 10 1 0 9 17 2 0 10 11 2 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 1 0 13 18 1 0 13 20 1 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 22 23 2 0 24 25 1 0 25 26 1 0 M END > (8206) ST076822 > (8206) C21H24N2O5S > (8206) 416.498046875 > (8206) > (8206) 103 > (8206) F > (8206) 7 > (8206) MyriaScreenII > (8206) http://myriascreen.com/ > (8206) S(N1c2c(cc(C(Nc3cc4OC(CC)(C)Oc4cc3)=O)cc2)CCC1)(=O)(=O)C > (8206) N-(2-ethyl-2-methylbenzo[d]1,3-dioxolan-5-yl)[1-(methylsulfonyl)(6-1,2,3,4-tet rahydroquinolyl)]carboxamide > (8206) 7 > (8206) 4 > (8206) 2 > (8206) -4.70153188705444 > (8206) 2.99824070930481 > (8206) 5 > (8206) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 2.4900 -2.6000 0.0000 N 0 0 0 0 0 0 2.9900 -1.7400 0.0000 C 0 0 0 0 0 0 2.4900 -0.8700 0.0000 C 0 0 0 0 0 0 1.4900 -0.8700 0.0000 C 0 0 0 0 0 0 0.9900 0.0000 0.0000 C 0 0 0 0 0 0 1.5000 0.8600 0.0000 C 0 0 0 0 0 0 1.0000 1.7300 0.0000 N 0 0 0 0 0 0 0.0000 1.7300 0.0000 C 0 0 0 0 0 0 -0.5000 0.8700 0.0000 O 0 0 0 0 0 0 -0.4900 2.6000 0.0000 C 0 0 0 0 0 0 -1.4900 2.6000 0.0000 C 0 0 0 0 0 0 -1.9900 3.4700 0.0000 C 0 0 0 0 0 0 -2.9900 3.4700 0.0000 O 0 0 0 0 0 0 -1.4900 4.3300 0.0000 O 0 0 0 0 0 0 2.4900 0.8600 0.0000 C 0 0 0 0 0 0 2.9900 0.0000 0.0000 C 0 0 0 0 0 0 1.4900 -2.6000 0.0000 C 0 0 0 0 0 0 0.9900 -3.4600 0.0000 C 0 0 0 0 0 0 1.4800 -4.3300 0.0000 O 0 0 0 0 0 0 2.4800 -4.3300 0.0000 C 0 0 0 0 0 0 2.9900 -3.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 21 1 0 2 3 1 0 3 4 2 0 3 16 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 15 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 15 16 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (8207) ST076846 > (8207) C15H20N2O4 > (8207) 292.334869384766 > (8207) > (8207) 103 > (8207) G > (8207) 7 > (8207) MyriaScreenII > (8207) http://myriascreen.com/ > (8207) N1(Cc2ccc(NC(=O)CCC(=O)O)cc2)CCOCC1 > (8207) 3-{N-[4-(morpholin-4-ylmethyl)phenyl]carbamoyl}propanoic acid > (8207) 6 > (8207) 4 > (8207) 4 > (8207) -3.35482168197632 > (8207) 0.821781277656555 > (8207) 4 > (8207) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 0.5200 -1.5100 0.0000 C 0 0 0 0 0 0 1.1100 -2.3300 0.0000 C 0 0 0 0 0 0 0.5200 -3.1400 0.0000 N 0 0 0 0 0 0 -0.4400 -2.8300 0.0000 C 0 0 0 0 0 0 -0.4400 -1.8200 0.0000 C 0 0 0 0 0 0 -1.3100 -1.3300 0.0000 C 0 0 0 0 0 0 -2.1700 -1.8300 0.0000 C 0 0 0 0 0 0 -2.1700 -2.8300 0.0000 C 0 0 0 0 0 0 -1.3100 -3.3300 0.0000 C 0 0 0 0 0 0 0.8300 -4.0900 0.0000 C 0 0 0 0 0 0 2.1000 -2.3200 0.0000 C 0 0 0 0 0 0 2.6000 -3.1900 0.0000 C 0 0 0 0 0 0 3.6000 -3.1900 0.0000 C 0 0 0 0 0 0 4.1000 -2.3200 0.0000 C 0 0 0 0 0 0 3.6000 -1.4600 0.0000 C 0 0 0 0 0 0 2.6000 -1.4600 0.0000 C 0 0 0 0 0 0 0.8300 -0.5600 0.0000 C 0 0 0 0 0 0 0.1600 0.1800 0.0000 C 0 0 0 0 0 0 0.4700 1.1300 0.0000 N 0 0 0 0 0 0 -0.2000 1.8700 0.0000 C 0 0 0 0 0 0 -1.1700 1.6600 0.0000 C 0 0 0 0 0 0 -1.8400 2.4000 0.0000 C 0 0 0 0 0 0 -1.5400 3.3500 0.0000 C 0 0 0 0 0 0 -0.5600 3.5600 0.0000 C 0 0 0 0 0 0 0.1100 2.8200 0.0000 C 0 0 0 0 0 0 1.0800 3.0300 0.0000 C 0 0 0 0 0 0 -2.2100 4.0900 0.0000 C 0 0 0 0 0 0 -2.8200 2.1800 0.0000 N 0 0 0 0 0 0 -3.1300 1.2300 0.0000 C 0 0 0 0 0 0 -2.4500 0.4900 0.0000 O 0 0 0 0 0 0 -4.1000 1.0200 0.0000 C 0 0 0 0 0 0 -1.4800 0.7100 0.0000 C 0 0 0 0 0 0 -0.8200 -0.0300 0.0000 O 0 0 0 0 0 0 1.8000 -0.3500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 17 34 2 0 18 19 1 0 18 33 2 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 2 0 21 32 1 0 22 23 1 0 22 28 1 0 23 24 2 0 23 27 1 0 24 25 1 0 25 26 1 0 28 29 1 0 29 30 2 0 29 31 1 0 M END > (8208) ST076899 > (8208) C28H27N3O3 > (8208) 453.540802001953 > (8208) > (8208) 103 > (8208) H > (8208) 7 > (8208) MyriaScreenII > (8208) http://myriascreen.com/ > (8208) c1(c(n(C)c2c1cccc2)c1ccccc1)C(C(Nc1c(c(c(C)cc1C)NC(=O)C)C)=O)=O > (8208) N-[3-(acetylamino)-2,4,6-trimethylphenyl]-2-(1-methyl-2-phenylindol-3-yl)-2-ox oacetamide > (8208) 6 > (8208) 3 > (8208) 2 > (8208) -6.04887437820435 > (8208) 6.57321500778198 > (8208) 3 > (8208) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -0.5600 -1.7700 0.0000 C 0 0 0 0 0 0 0.0300 -2.5800 0.0000 C 0 0 0 0 0 0 -0.5600 -3.4000 0.0000 N 0 0 0 0 0 0 -1.5100 -3.0900 0.0000 C 0 0 0 0 0 0 -1.5100 -2.0800 0.0000 C 0 0 0 0 0 0 -2.3800 -1.5800 0.0000 C 0 0 0 0 0 0 -3.2400 -2.0800 0.0000 C 0 0 0 0 0 0 -3.2400 -3.0900 0.0000 C 0 0 0 0 0 0 -2.3800 -3.5900 0.0000 C 0 0 0 0 0 0 -0.2500 -4.3500 0.0000 C 0 0 0 0 0 0 1.0300 -2.5800 0.0000 C 0 0 0 0 0 0 1.5300 -3.4500 0.0000 C 0 0 0 0 0 0 2.5300 -3.4500 0.0000 C 0 0 0 0 0 0 3.0300 -2.5800 0.0000 C 0 0 0 0 0 0 2.5200 -1.7100 0.0000 C 0 0 0 0 0 0 1.5300 -1.7200 0.0000 C 0 0 0 0 0 0 -0.2500 -0.8200 0.0000 C 0 0 0 0 0 0 -0.9200 -0.0700 0.0000 C 0 0 0 0 0 0 -0.6100 0.8800 0.0000 N 0 0 0 0 0 0 -1.2800 1.6200 0.0000 C 0 0 0 0 0 0 -0.9700 2.5700 0.0000 C 0 0 0 0 0 0 0.0100 2.7800 0.0000 C 0 0 0 0 0 0 0.6700 2.0300 0.0000 C 0 0 0 0 0 0 1.6500 2.2400 0.0000 C 0 0 0 0 0 0 1.9600 3.1900 0.0000 C 0 0 0 0 0 0 1.2800 3.9300 0.0000 C 0 0 0 0 0 0 0.3100 3.7200 0.0000 C 0 0 0 0 0 0 2.9400 3.4000 0.0000 O 0 0 0 0 0 0 3.2400 4.3500 0.0000 C 0 0 0 0 0 0 -2.2600 1.4100 0.0000 C 0 0 0 0 0 0 -1.9000 -0.2800 0.0000 O 0 0 0 0 0 0 0.7300 -0.6100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 17 32 2 0 18 19 1 0 18 31 2 0 19 20 1 0 20 21 1 0 20 30 1 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 28 1 0 26 27 2 0 28 29 1 0 M END > (8209) ST076901 > (8209) C27H26N2O3 > (8209) 426.515106201172 > (8209) > (8209) 103 > (8209) A > (8209) 8 > (8209) MyriaScreenII > (8209) http://myriascreen.com/ > (8209) c1(c(n(C)c2c1cccc2)c1ccccc1)C(C(NC(Cc1ccc(cc1)OC)C)=O)=O > (8209) N-[2-(4-methoxyphenyl)-isopropyl]-2-(1-methyl-2-phenylindol-3-yl)-2-oxoacetami de > (8209) 5 > (8209) 3 > (8209) 4 > (8209) -6.26069498062134 > (8209) 7.35474491119385 > (8209) 3 > (8209) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 3.6400 3.4100 0.0000 C 0 0 0 0 0 0 4.5500 3.8500 0.0000 C 0 0 0 0 0 0 5.2400 3.1200 0.0000 N 0 0 0 0 0 0 4.7700 2.2400 0.0000 C 0 0 0 0 0 0 3.7800 2.4200 0.0000 C 0 0 0 0 0 0 3.1400 1.6500 0.0000 C 0 0 0 0 0 0 3.4800 0.7100 0.0000 C 0 0 0 0 0 0 4.4600 0.5300 0.0000 C 0 0 0 0 0 0 5.1100 1.3000 0.0000 C 0 0 0 0 0 0 6.2300 3.2600 0.0000 C 0 0 0 0 0 0 4.7200 4.8300 0.0000 C 0 0 0 0 0 0 3.9500 5.4700 0.0000 C 0 0 0 0 0 0 4.1200 6.4500 0.0000 C 0 0 0 0 0 0 5.0600 6.8000 0.0000 C 0 0 0 0 0 0 5.8300 6.1500 0.0000 C 0 0 0 0 0 0 5.6600 5.1700 0.0000 C 0 0 0 0 0 0 2.7600 3.8800 0.0000 C 0 0 0 0 0 0 2.7300 4.8800 0.0000 C 0 0 0 0 0 0 1.8500 5.3500 0.0000 N 0 0 0 0 0 0 1.0000 4.8300 0.0000 C 0 0 0 0 0 0 0.1200 5.3000 0.0000 C 0 0 0 0 0 0 -0.7200 4.7600 0.0000 C 0 0 0 0 0 0 -0.6900 3.7600 0.0000 O 0 0 0 0 0 0 -1.5300 3.2400 0.0000 C 0 0 0 0 0 0 -2.5100 3.0300 0.0000 C 0 0 0 0 0 0 -1.6000 5.2300 0.0000 C 0 0 0 0 0 0 -1.6400 6.2300 0.0000 C 0 0 0 0 0 0 -0.7900 6.7600 0.0000 C 0 0 0 0 0 0 0.0900 6.2900 0.0000 C 0 0 0 0 0 0 3.0400 5.0700 0.0000 O 0 0 0 0 0 0 1.9100 3.3600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 17 31 2 0 18 19 1 0 18 30 2 0 19 20 1 0 20 21 1 0 21 22 1 0 21 29 2 0 22 23 1 0 22 26 2 0 23 24 1 0 24 25 1 0 26 27 1 0 27 28 2 0 28 29 1 0 M END > (8210) ST076902 > (8210) C26H24N2O3 > (8210) 412.488250732422 > (8210) > (8210) 103 > (8210) B > (8210) 8 > (8210) MyriaScreenII > (8210) http://myriascreen.com/ > (8210) c1(c(n(C)c2c1cccc2)c1ccccc1)C(C(NCc1c(OCC)cccc1)=O)=O > (8210) N-[(2-ethoxyphenyl)methyl]-2-(1-methyl-2-phenylindol-3-yl)-2-oxoacetamide > (8210) 5 > (8210) 3 > (8210) 6 > (8210) -6.1029691696167 > (8210) 7.05564451217651 > (8210) 3 > (8210) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -4.3200 -0.7700 0.0000 C 0 0 0 0 0 0 -4.3200 -1.7700 0.0000 C 0 0 0 0 0 0 -3.4500 -2.2700 0.0000 N 0 0 0 0 0 0 -2.5900 -1.7700 0.0000 C 0 0 0 0 0 0 -2.5900 -0.7600 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2700 0.0000 N 0 0 0 0 0 0 -1.7300 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8600 -0.7600 0.0000 C 0 0 0 0 0 0 -0.8600 -1.7600 0.0000 C 0 0 0 0 0 0 -1.7200 -2.2600 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2400 0.0000 C 0 0 0 0 0 0 2.6000 -0.7400 0.0000 C 0 0 0 0 0 0 3.4600 -0.2400 0.0000 C 0 0 0 0 0 0 3.4600 0.7700 0.0000 C 0 0 0 0 0 0 2.5800 1.2600 0.0000 C 0 0 0 0 0 0 1.7200 0.7500 0.0000 C 0 0 0 0 0 0 4.3200 1.2700 0.0000 N 0 0 0 0 0 0 5.1900 0.7800 0.0000 C 0 0 0 0 0 0 4.3100 2.2700 0.0000 C 0 0 0 0 0 0 0.8800 -1.7500 0.0000 O 0 0 0 0 0 0 -5.1900 -2.2700 0.0000 C 0 0 0 0 0 0 -5.1900 -0.2700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 23 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 22 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 19 21 1 0 M END > (8211) ST076941 > (8211) C19H20N4O > (8211) 320.394165039063 > (8211) > (8211) 103 > (8211) C > (8211) 8 > (8211) MyriaScreenII > (8211) http://myriascreen.com/ > (8211) c1(c(nc2c(n1)cc(NC(c1ccc(cc1)N(C)C)=O)cc2)C)C > (8211) [4-(dimethylamino)phenyl]-N-(2,3-dimethylquinoxalin-6-yl)carboxamide > (8211) 5 > (8211) 4 > (8211) 0 > (8211) -4.53247308731079 > (8211) 3.33590722084045 > (8211) 1 > (8211) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 1.7100 -1.0000 0.0000 C 0 0 0 0 0 0 1.7100 -2.0000 0.0000 C 0 0 0 0 0 0 2.5900 -2.5000 0.0000 N 0 0 0 0 0 0 0.8600 -2.5000 0.0000 O 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8800 -2.5000 0.0000 C 0 0 0 0 0 0 -1.7600 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6200 -2.5000 0.0000 C 0 0 0 0 0 0 2.5900 -0.5000 0.0000 C 0 0 0 0 0 0 3.4800 0.0000 0.0000 N 0 0 0 0 0 0 0.8600 0.5000 0.0000 C 0 0 0 0 0 0 1.7100 1.0000 0.0000 C 0 0 0 0 0 0 1.7100 2.0000 0.0000 C 0 0 0 0 0 0 0.8600 2.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 -0.8800 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7600 -1.0000 0.0000 O 0 0 0 0 0 0 -2.6200 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4800 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8800 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 19 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 3 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 1 0 M END > (8212) ST077244 > (8212) C18H20N2O3 > (8212) 312.368469238281 > (8212) > (8212) 103 > (8212) D > (8212) 8 > (8212) MyriaScreenII > (8212) http://myriascreen.com/ > (8212) C=1(C(C(C#N)=C(OC1CCC)N)c1ccccc1)C(=O)OCC > (8212) ethyl 6-amino-5-cyano-4-phenyl-2-propyl-4H-pyran-3-carboxylate > (8212) 5 > (8212) 4 > (8212) 5 > (8212) -4.40586471557617 > (8212) 3.53185248374939 > (8212) 3 > (8212) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.4200 -0.5700 0.0000 C 0 0 0 0 0 0 -0.4200 -1.0500 0.0000 C 0 0 0 0 0 0 -0.4200 -2.0200 0.0000 C 0 0 0 0 0 0 0.4200 -2.5100 0.0000 O 0 0 0 0 0 0 1.2700 -2.0200 0.0000 C 0 0 0 0 0 0 1.2700 -1.0500 0.0000 C 0 0 0 0 0 0 2.1100 -0.5700 0.0000 C 0 0 0 0 0 0 2.9600 -0.0900 0.0000 N 0 0 0 0 0 0 2.1100 -2.5100 0.0000 N 0 0 0 0 0 0 -1.2700 -2.5100 0.0000 C 0 0 0 0 0 0 -1.2700 -0.5700 0.0000 C 0 0 0 0 0 0 -1.2700 0.4000 0.0000 O 0 0 0 0 0 0 -2.1000 -1.0500 0.0000 O 0 0 0 0 0 0 -2.1000 -2.0200 0.0000 C 0 0 0 0 0 0 -2.9500 -2.5100 0.0000 C 0 0 0 0 0 0 1.1100 0.1300 0.0000 C 0 0 0 0 0 0 0.8600 1.0600 0.0000 N 0 0 0 0 0 0 -0.0800 1.3100 0.0000 C 0 0 0 0 0 0 -0.7700 0.6200 0.0000 C 0 0 0 0 0 0 -1.7100 0.8700 0.0000 C 0 0 0 0 0 0 -1.9700 1.8200 0.0000 C 0 0 0 0 0 0 -1.2800 2.5100 0.0000 C 0 0 0 0 0 0 -0.3300 2.2500 0.0000 C 0 0 0 0 0 0 -2.2000 0.0400 0.0000 C 0 0 0 0 0 0 2.0800 0.1300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 16 1 0 1 19 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 3 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 25 2 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 20 24 1 0 21 22 1 0 22 23 2 0 M END > (8213) ST077346 > (8213) C18H17N3O4 > (8213) 339.350799560547 > (8213) > (8213) 103 > (8213) E > (8213) 8 > (8213) MyriaScreenII > (8213) http://myriascreen.com/ > (8213) C=1(C2(C(=C(OC1C)N)C#N)C(Nc1c2c(ccc1)C)=O)C(=O)OCC > (8213) ethyl 6-amino-5-cyano-2,10-dimethyl-8-oxospiro[4H-pyran-4,3'-indoline]-3-carbo xylate > (8213) 7 > (8213) 4 > (8213) 3 > (8213) -4.08683156967163 > (8213) 2.66777205467224 > (8213) 4 > (8213) 3 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -0.2500 -0.4300 0.0000 N 0 0 0 0 0 0 -0.7500 0.4500 0.0000 C 0 0 0 0 0 0 -1.7600 0.4400 0.0000 C 0 0 0 0 0 0 -2.2700 -0.4300 0.0000 C 0 0 0 0 0 0 -1.7600 -1.3000 0.0000 C 0 0 0 0 0 0 -0.7500 -1.3000 0.0000 C 0 0 0 0 0 0 -0.2500 -2.1600 0.0000 C 0 0 0 0 0 0 -0.7500 -3.0300 0.0000 C 0 0 0 0 0 0 -1.7500 -3.0300 0.0000 C 0 0 0 0 0 0 -2.2500 -2.1700 0.0000 C 0 0 0 0 0 0 -3.2700 -0.4300 0.0000 C 0 0 0 0 0 0 -3.7700 0.4300 0.0000 N 0 0 0 0 0 0 -3.2700 1.3000 0.0000 C 0 0 0 0 0 0 -3.7700 2.1600 0.0000 C 0 0 0 0 0 0 -4.7600 2.1500 0.0000 C 0 0 0 0 0 0 -5.2600 3.0000 0.0000 C 0 0 0 0 0 0 -4.7800 3.8700 0.0000 C 0 0 0 0 0 0 -3.7800 3.8800 0.0000 C 0 0 0 0 0 0 -3.2800 3.0200 0.0000 C 0 0 0 0 0 0 -3.7600 -1.3000 0.0000 O 0 0 0 0 0 0 -0.2500 1.3100 0.0000 O 0 0 0 0 0 0 0.7500 -0.4300 0.0000 C 0 0 0 0 0 0 1.2500 -1.2900 0.0000 C 0 0 0 0 0 0 2.2600 -1.2800 0.0000 N 0 0 0 0 0 0 2.7700 -2.1500 0.0000 C 0 0 0 0 0 0 3.7700 -2.1600 0.0000 C 0 0 0 0 0 0 4.2700 -3.0100 0.0000 C 0 0 0 0 0 0 5.2600 -3.0200 0.0000 F 0 0 0 0 0 0 3.7700 -3.8800 0.0000 C 0 0 0 0 0 0 2.7700 -3.8800 0.0000 C 0 0 0 0 0 0 2.2700 -3.0100 0.0000 C 0 0 0 0 0 0 0.7500 -2.1600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 1 0 2 3 1 0 2 21 2 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 22 23 1 0 23 24 1 0 23 32 2 0 24 25 1 0 25 26 1 0 25 31 2 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 30 31 1 0 M END > (8214) ST077384 > (8214) C25H20FN3O3 > (8214) 429.450622558594 > (8214) > (8214) 103 > (8214) F > (8214) 8 > (8214) MyriaScreenII > (8214) http://myriascreen.com/ > (8214) n1(c(cc(c2c1cccc2)C(NCc1ccccc1)=O)=O)CC(Nc1cc(F)ccc1)=O > (8214) N-(3-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide > (8214) 6 > (8214) 4 > (8214) 4 > (8214) -5.1383638381958 > (8214) 4.27099561691284 > (8214) 3 > (8214) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 1.0200 0.4500 0.0000 N 0 0 0 0 0 0 0.5200 1.3300 0.0000 C 0 0 0 0 0 0 -0.5000 1.3300 0.0000 C 0 0 0 0 0 0 -1.0000 0.4500 0.0000 C 0 0 0 0 0 0 -0.4900 -0.4100 0.0000 C 0 0 0 0 0 0 0.5200 -0.4100 0.0000 C 0 0 0 0 0 0 1.0200 -1.2800 0.0000 C 0 0 0 0 0 0 0.5200 -2.1500 0.0000 C 0 0 0 0 0 0 -0.4800 -2.1500 0.0000 C 0 0 0 0 0 0 -0.9800 -1.2800 0.0000 C 0 0 0 0 0 0 -2.0000 0.4500 0.0000 C 0 0 0 0 0 0 -2.5000 1.3100 0.0000 N 0 0 0 0 0 0 -2.0000 2.1800 0.0000 C 0 0 0 0 0 0 -2.5100 3.0400 0.0000 C 0 0 0 0 0 0 -3.5000 3.0300 0.0000 C 0 0 0 0 0 0 -4.0000 3.8800 0.0000 C 0 0 0 0 0 0 -3.5100 4.7600 0.0000 C 0 0 0 0 0 0 -2.5100 4.7600 0.0000 C 0 0 0 0 0 0 -2.0100 3.9000 0.0000 C 0 0 0 0 0 0 -2.5000 -0.4200 0.0000 O 0 0 0 0 0 0 1.0200 2.1900 0.0000 O 0 0 0 0 0 0 2.0100 0.4500 0.0000 C 0 0 0 0 0 0 2.5200 1.3100 0.0000 C 0 0 0 0 0 0 2.0000 2.1800 0.0000 N 0 0 0 0 0 0 2.5000 3.0500 0.0000 C 0 0 0 0 0 0 3.5000 3.0600 0.0000 C 0 0 0 0 0 0 3.9900 3.9300 0.0000 C 0 0 0 0 0 0 3.4800 4.7900 0.0000 C 0 0 0 0 0 0 2.4800 4.7800 0.0000 C 0 0 0 0 0 0 1.9900 3.9100 0.0000 C 0 0 0 0 0 0 0.9900 3.9000 0.0000 C 0 0 0 0 0 0 3.9700 5.6700 0.0000 C 0 0 0 0 0 0 4.0000 2.1900 0.0000 C 0 0 0 0 0 0 3.5100 1.3200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 1 0 2 3 1 0 2 21 2 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 22 23 1 0 23 24 1 0 23 34 2 0 24 25 1 0 25 26 1 0 25 30 2 0 26 27 2 0 26 33 1 0 27 28 1 0 28 29 2 0 28 32 1 0 29 30 1 0 30 31 1 0 M END > (8215) ST077388 > (8215) C28H27N3O3 > (8215) 453.540802001953 > (8215) > (8215) 103 > (8215) G > (8215) 8 > (8215) MyriaScreenII > (8215) http://myriascreen.com/ > (8215) n1(c(cc(c2c1cccc2)C(NCc1ccccc1)=O)=O)CC(Nc1c(cc(cc1C)C)C)=O > (8215) 2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}-N-(2,4,6-trimethylphenyl)acetamid e > (8215) 6 > (8215) 4 > (8215) 4 > (8215) -5.71906805038452 > (8215) 5.42670822143555 > (8215) 3 > (8215) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 1.0100 0.0100 0.0000 N 0 0 0 0 0 0 0.5100 0.8900 0.0000 C 0 0 0 0 0 0 -0.5000 0.8900 0.0000 C 0 0 0 0 0 0 -1.0100 0.0100 0.0000 C 0 0 0 0 0 0 -0.5000 -0.8500 0.0000 C 0 0 0 0 0 0 0.5100 -0.8500 0.0000 C 0 0 0 0 0 0 1.0100 -1.7200 0.0000 C 0 0 0 0 0 0 0.5100 -2.5900 0.0000 C 0 0 0 0 0 0 -0.4900 -2.5900 0.0000 C 0 0 0 0 0 0 -0.9900 -1.7200 0.0000 C 0 0 0 0 0 0 -2.0000 0.0100 0.0000 C 0 0 0 0 0 0 -2.5100 0.8700 0.0000 N 0 0 0 0 0 0 -2.0100 1.7400 0.0000 C 0 0 0 0 0 0 -2.5100 2.6000 0.0000 C 0 0 0 0 0 0 -3.5000 2.5900 0.0000 C 0 0 0 0 0 0 -4.0000 3.4400 0.0000 C 0 0 0 0 0 0 -3.5100 4.3100 0.0000 C 0 0 0 0 0 0 -2.5200 4.3200 0.0000 C 0 0 0 0 0 0 -2.0100 3.4600 0.0000 C 0 0 0 0 0 0 -2.5000 -0.8600 0.0000 O 0 0 0 0 0 0 1.0100 1.7500 0.0000 O 0 0 0 0 0 0 2.0100 0.0100 0.0000 C 0 0 0 0 0 0 2.5100 0.8700 0.0000 C 0 0 0 0 0 0 2.0000 1.7400 0.0000 N 0 0 0 0 0 0 2.5100 2.6100 0.0000 C 0 0 0 0 0 0 3.5000 2.6100 0.0000 C 0 0 0 0 0 0 4.0000 3.4800 0.0000 C 0 0 0 0 0 0 3.4900 4.3500 0.0000 C 0 0 0 0 0 0 2.5000 4.3400 0.0000 C 0 0 0 0 0 0 2.0000 3.4700 0.0000 C 0 0 0 0 0 0 3.5100 0.8800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 1 0 2 3 1 0 2 21 2 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 22 23 1 0 23 24 1 0 23 31 2 0 24 25 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (8216) ST077395 > (8216) C25H21N3O3 > (8216) 411.460174560547 > (8216) > (8216) 103 > (8216) H > (8216) 8 > (8216) MyriaScreenII > (8216) http://myriascreen.com/ > (8216) n1(c(cc(c2c1cccc2)C(NCc1ccccc1)=O)=O)CC(Nc1ccccc1)=O > (8216) 2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}-N-phenylacetamide > (8216) 6 > (8216) 4 > (8216) 4 > (8216) -5.10519218444824 > (8216) 4.20108413696289 > (8216) 3 > (8216) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -1.0000 -0.4300 0.0000 N 0 0 0 0 0 0 -1.5100 0.4500 0.0000 C 0 0 0 0 0 0 -2.5100 0.4500 0.0000 C 0 0 0 0 0 0 -3.0100 -0.4300 0.0000 C 0 0 0 0 0 0 -2.5100 -1.2900 0.0000 C 0 0 0 0 0 0 -1.5000 -1.2900 0.0000 C 0 0 0 0 0 0 -1.0000 -2.1500 0.0000 C 0 0 0 0 0 0 -1.5000 -3.0200 0.0000 C 0 0 0 0 0 0 -2.5000 -3.0200 0.0000 C 0 0 0 0 0 0 -3.0000 -2.1600 0.0000 C 0 0 0 0 0 0 -4.0200 -0.4300 0.0000 C 0 0 0 0 0 0 -4.5100 -1.2900 0.0000 O 0 0 0 0 0 0 -4.5100 0.4300 0.0000 N 0 0 0 0 0 0 -4.0200 1.3000 0.0000 C 0 0 0 0 0 0 -4.5100 2.1500 0.0000 C 0 0 0 0 0 0 -4.0200 3.0200 0.0000 C 0 0 0 0 0 0 -1.0000 1.3100 0.0000 O 0 0 0 0 0 0 0.0000 -0.4300 0.0000 C 0 0 0 0 0 0 0.4900 0.4400 0.0000 C 0 0 0 0 0 0 1.5000 0.4400 0.0000 N 0 0 0 0 0 0 2.0000 -0.4400 0.0000 C 0 0 0 0 0 0 3.0100 -0.4300 0.0000 C 0 0 0 0 0 0 3.5100 -1.2900 0.0000 C 0 0 0 0 0 0 4.5100 -1.3000 0.0000 Cl 0 0 0 0 0 0 3.0000 -2.1700 0.0000 C 0 0 0 0 0 0 2.0100 -2.1500 0.0000 C 0 0 0 0 0 0 1.5200 -1.2900 0.0000 C 0 0 0 0 0 0 3.5100 0.4500 0.0000 C 0 0 0 0 0 0 0.0000 1.3100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 1 0 19 20 1 0 19 29 2 0 20 21 1 0 21 22 2 0 21 27 1 0 22 23 1 0 22 28 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 M END > (8217) ST077400 > (8217) C22H22ClN3O3 > (8217) 411.887786865234 > (8217) > (8217) 103 > (8217) A > (8217) 9 > (8217) MyriaScreenII > (8217) http://myriascreen.com/ > (8217) n1(c(cc(c2c1cccc2)C(=O)NCCC)=O)CC(Nc1c(c(Cl)ccc1)C)=O > (8217) N-(3-chloro-2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide > (8217) 6 > (8217) 4 > (8217) 5 > (8217) -5.02129220962524 > (8217) 4.24369812011719 > (8217) 3 > (8217) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -0.4900 0.0100 0.0000 N 0 0 0 0 0 0 -0.9900 0.8800 0.0000 C 0 0 0 0 0 0 -2.0000 0.8800 0.0000 C 0 0 0 0 0 0 -2.5000 0.0100 0.0000 C 0 0 0 0 0 0 -1.9900 -0.8600 0.0000 C 0 0 0 0 0 0 -0.9800 -0.8600 0.0000 C 0 0 0 0 0 0 -0.4900 -1.7200 0.0000 C 0 0 0 0 0 0 -0.9800 -2.5900 0.0000 C 0 0 0 0 0 0 -1.9800 -2.5900 0.0000 C 0 0 0 0 0 0 -2.4900 -1.7200 0.0000 C 0 0 0 0 0 0 -3.5000 0.0000 0.0000 C 0 0 0 0 0 0 -3.9900 -0.8600 0.0000 O 0 0 0 0 0 0 -4.0000 0.8600 0.0000 N 0 0 0 0 0 0 -3.5000 1.7300 0.0000 C 0 0 0 0 0 0 -4.0000 2.5800 0.0000 C 0 0 0 0 0 0 -3.5100 3.4500 0.0000 C 0 0 0 0 0 0 -0.4900 1.7400 0.0000 O 0 0 0 0 0 0 0.5200 0.0100 0.0000 C 0 0 0 0 0 0 1.0100 -0.8600 0.0000 C 0 0 0 0 0 0 2.0100 -0.8600 0.0000 N 0 0 0 0 0 0 2.5100 -1.7200 0.0000 C 0 0 0 0 0 0 3.5000 -1.7200 0.0000 C 0 0 0 0 0 0 4.0000 -0.8500 0.0000 Cl 0 0 0 0 0 0 4.0000 -2.6000 0.0000 C 0 0 0 0 0 0 3.5100 -3.4500 0.0000 C 0 0 0 0 0 0 2.5100 -3.4500 0.0000 C 0 0 0 0 0 0 2.0000 -2.5900 0.0000 C 0 0 0 0 0 0 0.5200 -1.7200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 1 0 19 20 1 0 19 28 2 0 20 21 1 0 21 22 2 0 21 27 1 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (8218) ST077407 > (8218) C21H20ClN3O3 > (8218) 397.860931396484 > (8218) > (8218) 103 > (8218) B > (8218) 9 > (8218) MyriaScreenII > (8218) http://myriascreen.com/ > (8218) n1(c(cc(c2c1cccc2)C(=O)NCCC)=O)CC(Nc1c(Cl)cccc1)=O > (8218) N-(2-chlorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide > (8218) 6 > (8218) 4 > (8218) 5 > (8218) -4.78082656860352 > (8218) 3.72532391548157 > (8218) 3 > (8218) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 0.2600 0.4400 0.0000 N 0 0 0 0 0 0 -0.2500 1.3100 0.0000 C 0 0 0 0 0 0 -1.2500 1.3100 0.0000 C 0 0 0 0 0 0 -1.7500 0.4400 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4300 0.0000 C 0 0 0 0 0 0 -0.2400 -0.4300 0.0000 C 0 0 0 0 0 0 0.2600 -1.2900 0.0000 C 0 0 0 0 0 0 -0.2400 -2.1600 0.0000 C 0 0 0 0 0 0 -1.2400 -2.1600 0.0000 C 0 0 0 0 0 0 -1.7400 -1.2900 0.0000 C 0 0 0 0 0 0 -2.7600 0.4400 0.0000 C 0 0 0 0 0 0 -3.2500 -0.4300 0.0000 O 0 0 0 0 0 0 -3.2500 1.2900 0.0000 N 0 0 0 0 0 0 -2.7600 2.1600 0.0000 C 0 0 0 0 0 0 -3.2600 3.0100 0.0000 C 0 0 0 0 0 0 -2.7700 3.8900 0.0000 C 0 0 0 0 0 0 0.2500 2.1800 0.0000 O 0 0 0 0 0 0 1.2600 0.4400 0.0000 C 0 0 0 0 0 0 1.7500 1.3000 0.0000 C 0 0 0 0 0 0 1.2600 2.1700 0.0000 N 0 0 0 0 0 0 1.7600 3.0300 0.0000 C 0 0 0 0 0 0 1.2700 3.9000 0.0000 C 0 0 0 0 0 0 0.2700 3.9000 0.0000 F 0 0 0 0 0 0 1.7600 4.7600 0.0000 C 0 0 0 0 0 0 2.7700 4.7600 0.0000 C 0 0 0 0 0 0 3.2600 3.9000 0.0000 C 0 0 0 0 0 0 2.7700 3.0300 0.0000 C 0 0 0 0 0 0 2.7500 1.3000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 1 0 19 20 1 0 19 28 2 0 20 21 1 0 21 22 2 0 21 27 1 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (8219) ST077408 > (8219) C21H20FN3O3 > (8219) 381.406616210938 > (8219) > (8219) 103 > (8219) C > (8219) 9 > (8219) MyriaScreenII > (8219) http://myriascreen.com/ > (8219) n1(c(cc(c2c1cccc2)C(=O)NCCC)=O)CC(Nc1c(F)cccc1)=O > (8219) N-(2-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide > (8219) 6 > (8219) 4 > (8219) 5 > (8219) -4.55574607849121 > (8219) 3.21458745002747 > (8219) 3 > (8219) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -0.4900 0.4500 0.0000 N 0 0 0 0 0 0 -0.9900 1.3200 0.0000 C 0 0 0 0 0 0 -1.9900 1.3200 0.0000 C 0 0 0 0 0 0 -2.5000 0.4500 0.0000 C 0 0 0 0 0 0 -1.9900 -0.4200 0.0000 C 0 0 0 0 0 0 -0.9800 -0.4200 0.0000 C 0 0 0 0 0 0 -0.4900 -1.2800 0.0000 C 0 0 0 0 0 0 -0.9800 -2.1500 0.0000 C 0 0 0 0 0 0 -1.9800 -2.1500 0.0000 C 0 0 0 0 0 0 -2.4900 -1.2800 0.0000 C 0 0 0 0 0 0 -3.5000 0.4500 0.0000 C 0 0 0 0 0 0 -3.9900 -0.4200 0.0000 O 0 0 0 0 0 0 -4.0000 1.3000 0.0000 N 0 0 0 0 0 0 -3.5000 2.1700 0.0000 C 0 0 0 0 0 0 -4.0000 3.0200 0.0000 C 0 0 0 0 0 0 -3.5100 3.8900 0.0000 C 0 0 0 0 0 0 -0.4900 2.1800 0.0000 O 0 0 0 0 0 0 0.5100 0.4500 0.0000 C 0 0 0 0 0 0 1.0200 -0.4200 0.0000 C 0 0 0 0 0 0 2.0100 -0.4300 0.0000 N 0 0 0 0 0 0 2.5000 -1.2900 0.0000 C 0 0 0 0 0 0 3.5100 -1.3000 0.0000 C 0 0 0 0 0 0 4.0000 -2.1700 0.0000 C 0 0 0 0 0 0 3.5000 -3.0300 0.0000 C 0 0 0 0 0 0 4.0000 -3.8900 0.0000 Cl 0 0 0 0 0 0 2.5000 -3.0300 0.0000 C 0 0 0 0 0 0 2.0000 -2.1600 0.0000 C 0 0 0 0 0 0 0.5100 -1.2800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 1 0 19 20 1 0 19 28 2 0 20 21 1 0 21 22 2 0 21 27 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 M END > (8220) ST077418 > (8220) C21H20ClN3O3 > (8220) 397.860931396484 > (8220) > (8220) 103 > (8220) D > (8220) 9 > (8220) MyriaScreenII > (8220) http://myriascreen.com/ > (8220) n1(c(cc(c2c1cccc2)C(=O)NCCC)=O)CC(Nc1ccc(cc1)Cl)=O > (8220) N-(4-chlorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide > (8220) 6 > (8220) 4 > (8220) 5 > (8220) -4.8042140007019 > (8220) 3.79462385177612 > (8220) 3 > (8220) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.5700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1600 0.5800 0.0000 C 0 0 0 0 0 0 -3.1000 0.2900 0.0000 N 0 0 0 0 0 0 -3.1100 -0.7100 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0400 0.0000 S 0 0 0 0 0 0 -3.9300 -1.2900 0.0000 N 0 0 0 0 0 0 -3.8400 -2.2800 0.0000 C 0 0 0 0 0 0 -1.8600 1.5400 0.0000 C 0 0 0 0 0 0 -2.5300 2.2800 0.0000 O 0 0 0 0 0 0 -0.8600 1.7600 0.0000 N 0 0 0 0 0 0 -0.5600 -0.2600 0.0000 N 0 0 0 0 0 0 -0.0700 -1.1200 0.0000 C 0 0 0 0 0 0 0.9300 -1.1200 0.0000 C 0 0 0 0 0 0 1.4300 -0.2500 0.0000 C 0 0 0 0 0 0 2.4400 -0.2500 0.0000 C 0 0 0 0 0 0 2.9300 -1.1200 0.0000 C 0 0 0 0 0 0 2.4300 -1.9900 0.0000 C 0 0 0 0 0 0 1.4300 -1.9800 0.0000 C 0 0 0 0 0 0 3.9300 -1.1200 0.0000 C 0 0 0 0 0 0 2.9400 0.6200 0.0000 F 0 0 0 0 0 0 -0.5700 -1.9900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 1 0 12 21 2 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 15 20 1 0 16 17 2 0 16 19 1 0 17 18 1 0 M END > (8221) ST077624 > (8221) C13H13FN4O2S > (8221) 308.336395263672 > (8221) > (8221) 103 > (8221) E > (8221) 9 > (8221) MyriaScreenII > (8221) http://myriascreen.com/ > (8221) c1(c(nc(s1)NC)C(=O)N)NC(c1cc(F)c(cc1)C)=O > (8221) 5-[(3-fluoro-4-methylphenyl)carbonylamino]-2-(methylamino)-1,3-thiazole-4-carb oxamide > (8221) 6 > (8221) 4 > (8221) 2 > (8221) -3.14490270614624 > (8221) 0.601542174816132 > (8221) 2 > (8221) 4 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 1.2000 -1.1500 0.0000 C 0 0 0 0 0 0 0.7100 -0.2600 0.0000 C 0 0 0 0 0 0 1.3900 0.4600 0.0000 N 0 0 0 0 0 0 2.2900 0.0600 0.0000 C 0 0 0 0 0 0 2.2000 -0.9300 0.0000 N 0 0 0 0 0 0 3.1400 0.5400 0.0000 C 0 0 0 0 0 0 4.0300 0.1000 0.0000 C 0 0 0 0 0 0 4.8600 0.5700 0.0000 C 0 0 0 0 0 0 4.8600 1.5900 0.0000 C 0 0 0 0 0 0 3.9800 2.0500 0.0000 C 0 0 0 0 0 0 3.1400 1.5300 0.0000 C 0 0 0 0 0 0 -0.3200 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8100 -1.1500 0.0000 C 0 0 0 0 0 0 -0.3200 -2.0300 0.0000 C 0 0 0 0 0 0 0.7100 -2.0300 0.0000 C 0 0 0 0 0 0 -1.8100 -1.1500 0.0000 N 0 0 0 0 0 0 -2.3000 -0.2900 0.0000 C 0 0 0 0 0 0 -3.2900 -0.2900 0.0000 C 0 0 0 0 0 0 -3.8900 0.5200 0.0000 C 0 0 0 0 0 0 -4.8600 0.2000 0.0000 C 0 0 0 0 0 0 -4.8200 -0.8300 0.0000 N 0 0 0 0 0 0 -3.8900 -1.1100 0.0000 N 0 0 0 0 0 0 -3.5900 -2.0500 0.0000 C 0 0 0 0 0 0 -3.5900 1.4700 0.0000 Cl 0 0 0 0 0 0 -1.8200 0.5700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 17 25 2 0 18 19 2 0 18 22 1 0 19 20 1 0 19 24 1 0 20 21 2 0 21 22 1 0 22 23 1 0 M END > (8222) ST077742 > (8222) C18H14ClN5O > (8222) 351.794952392578 > (8222) > (8222) 103 > (8222) F > (8222) 9 > (8222) MyriaScreenII > (8222) http://myriascreen.com/ > (8222) c12c(nc([nH]1)c1ccccc1)cc(NC(c1c(cnn1C)Cl)=O)cc2 > (8222) (4-chloro-1-methylpyrazol-5-yl)-N-(2-phenylbenzimidazol-5-yl)carboxamide > (8222) 6 > (8222) 4 > (8222) 1 > (8222) -4.74475622177124 > (8222) 4.36484384536743 > (8222) 1 > (8222) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 0.3400 -0.4100 0.0000 N 0 0 0 0 0 0 -0.1200 -1.2200 0.0000 C 0 0 0 0 0 0 -1.0700 -1.2200 0.0000 O 0 0 0 0 0 0 -1.5500 -0.4100 0.0000 C 0 0 0 0 0 0 -1.0700 0.4300 0.0000 N 0 0 0 0 0 0 -2.4900 -0.4100 0.0000 C 0 0 0 0 0 0 -2.9800 0.4100 0.0000 C 0 0 0 0 0 0 -3.9300 0.4100 0.0000 C 0 0 0 0 0 0 -4.4200 -0.4100 0.0000 C 0 0 0 0 0 0 -3.9400 -1.2400 0.0000 C 0 0 0 0 0 0 -2.9800 -1.2400 0.0000 C 0 0 0 0 0 0 -4.4200 -2.1100 0.0000 O 0 0 0 0 0 0 -5.4200 -2.1100 0.0000 C 0 0 0 0 0 0 -5.3500 -0.4200 0.0000 O 0 0 0 0 0 0 -5.8700 0.4600 0.0000 C 0 0 0 0 0 0 -4.4200 1.2700 0.0000 O 0 0 0 0 0 0 -3.9000 2.1400 0.0000 C 0 0 0 0 0 0 0.3800 -2.0700 0.0000 S 0 0 0 0 0 0 1.4000 -0.4200 0.0000 C 0 0 0 0 0 0 1.8700 -1.2800 0.0000 N 0 0 0 0 0 0 2.8700 -1.2800 0.0000 C 0 0 0 0 0 0 3.3800 -0.4500 0.0000 C 0 0 0 0 0 0 4.3600 -0.4500 0.0000 C 0 0 0 0 0 0 4.8800 -1.2900 0.0000 C 0 0 0 0 0 0 5.8700 -1.2900 0.0000 F 0 0 0 0 0 0 4.3600 -2.1400 0.0000 C 0 0 0 0 0 0 3.3800 -2.1400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 1 0 2 3 1 0 2 18 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 12 1 0 12 13 1 0 14 15 1 0 16 17 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 27 2 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 M END > (8223) ST077813 > (8223) C18H18FN3O4S > (8223) 391.423156738281 > (8223) > (8223) 103 > (8223) G > (8223) 9 > (8223) MyriaScreenII > (8223) http://myriascreen.com/ > (8223) n1(c(oc(n1)c1cc(OC)c(c(c1)OC)OC)=S)CNc1ccc(cc1)F > (8223) 3-{[(4-fluorophenyl)amino]methyl}-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazolin e-2-thione > (8223) 7 > (8223) 4 > (8223) 4 > (8223) -4.43941688537598 > (8223) 2.85472893714905 > (8223) 4 > (8223) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.4700 0.4400 0.0000 C 0 0 0 0 0 0 -0.4800 0.3700 0.0000 C 0 0 0 0 0 0 -0.0200 -0.5100 0.0000 C 0 0 0 0 0 0 0.9900 -0.5700 0.0000 C 0 0 0 0 0 0 1.5300 0.3000 0.0000 C 0 0 0 0 0 0 1.0600 1.1800 0.0000 C 0 0 0 0 0 0 0.0700 1.2300 0.0000 C 0 0 0 0 0 0 2.5300 0.3000 0.0000 N 0 0 0 0 0 0 3.0300 -0.5700 0.0000 C 0 0 0 0 0 0 4.0200 -0.5700 0.0000 C 0 0 0 0 0 0 4.5300 -1.4300 0.0000 C 0 0 0 0 0 0 5.5000 -1.2300 0.0000 C 0 0 0 0 0 0 5.5900 -0.2400 0.0000 C 0 0 0 0 0 0 4.6900 0.1700 0.0000 O 0 0 0 0 0 0 2.5300 -1.4300 0.0000 O 0 0 0 0 0 0 -2.0600 -0.3900 0.0000 N 0 0 0 0 0 0 -3.0100 -0.0800 0.0000 C 0 0 0 0 0 0 -3.0100 0.9300 0.0000 C 0 0 0 0 0 0 -2.0600 1.2300 0.0000 N 0 0 0 0 0 0 -3.8600 1.4300 0.0000 C 0 0 0 0 0 0 -4.7300 0.9300 0.0000 C 0 0 0 0 0 0 -4.7300 -0.0800 0.0000 C 0 0 0 0 0 0 -3.8600 -0.5700 0.0000 C 0 0 0 0 0 0 -5.5900 -0.6000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 19 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 15 2 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 13 14 1 0 16 17 1 0 17 18 2 0 17 23 1 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 24 1 0 M END > (8224) ST077886 > (8224) C19H15N3O2 > (8224) 317.347106933594 > (8224) > (8224) 103 > (8224) H > (8224) 9 > (8224) MyriaScreenII > (8224) http://myriascreen.com/ > (8224) c1(c2ccc(NC(c3ccco3)=O)cc2)nc2cc(C)ccc2[nH]1 > (8224) 2-furyl-N-[4-(5-methylbenzimidazol-2-yl)phenyl]carboxamide > (8224) 5 > (8224) 4 > (8224) 1 > (8224) -4.63901090621948 > (8224) 4.34942817687988 > (8224) 2 > (8224) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 3.8400 -1.7900 0.0000 N 0 0 0 0 0 0 3.4300 -2.7100 0.0000 C 0 0 0 0 0 0 2.4400 -2.6100 0.0000 N 0 0 0 0 0 0 2.2300 -1.6400 0.0000 C 0 0 0 0 0 0 3.0900 -1.1300 0.0000 C 0 0 0 0 0 0 3.0800 -0.1200 0.0000 C 0 0 0 0 0 0 2.2200 0.3700 0.0000 C 0 0 0 0 0 0 1.3600 -0.1300 0.0000 C 0 0 0 0 0 0 0.4900 0.3700 0.0000 N 0 0 0 0 0 0 -0.3700 -0.1300 0.0000 C 0 0 0 0 0 0 -1.2400 0.3600 0.0000 C 0 0 0 0 0 0 -1.2400 1.3700 0.0000 C 0 0 0 0 0 0 -2.1100 1.8700 0.0000 C 0 0 0 0 0 0 -2.9700 1.3700 0.0000 C 0 0 0 0 0 0 -2.9700 0.3600 0.0000 C 0 0 0 0 0 0 -2.1100 -0.1400 0.0000 C 0 0 0 0 0 0 -3.8400 -0.1300 0.0000 O 0 0 0 0 0 0 -3.8400 -1.1300 0.0000 C 0 0 0 0 0 0 -2.1100 2.8600 0.0000 O 0 0 0 0 0 0 -2.9800 3.3600 0.0000 C 0 0 0 0 0 0 -0.3700 -1.1300 0.0000 O 0 0 0 0 0 0 1.3600 -1.1300 0.0000 C 0 0 0 0 0 0 1.7800 -3.3600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 3 23 1 0 4 5 2 0 4 22 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 22 2 0 9 10 1 0 10 11 1 0 10 21 2 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 13 19 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 1 0 19 20 1 0 M END > (8225) ST077923 > (8225) C17H17N3O3 > (8225) 311.340393066406 > (8225) > (8225) 103 > (8225) A > (8225) 10 > (8225) MyriaScreenII > (8225) http://myriascreen.com/ > (8225) n1cn(C)c2c1ccc(NC(c1cc(cc(c1)OC)OC)=O)c2 > (8225) (3,5-dimethoxyphenyl)-N-(1-methylbenzimidazol-6-yl)carboxamide > (8225) 6 > (8225) 4 > (8225) 2 > (8225) -4.3074426651001 > (8225) 3.07487940788269 > (8225) 3 > (8225) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 0.1600 2.4900 0.0000 C 0 0 0 0 0 0 -0.4200 1.6800 0.0000 N 0 0 0 0 0 0 -1.3800 1.9900 0.0000 C 0 0 0 0 0 0 -1.3800 2.9900 0.0000 C 0 0 0 0 0 0 -0.4300 3.3000 0.0000 N 0 0 0 0 0 0 -2.2400 3.4900 0.0000 C 0 0 0 0 0 0 -3.1100 2.9900 0.0000 C 0 0 0 0 0 0 -3.1100 1.9900 0.0000 C 0 0 0 0 0 0 -2.2400 1.4800 0.0000 C 0 0 0 0 0 0 -0.1200 0.7300 0.0000 C 0 0 0 0 0 0 -0.7900 -0.0100 0.0000 C 0 0 0 0 0 0 -1.7700 0.2000 0.0000 O 0 0 0 0 0 0 -0.4800 -0.9700 0.0000 N 0 0 0 0 0 0 -1.1500 -1.7100 0.0000 C 0 0 0 0 0 0 -0.8500 -2.6600 0.0000 C 0 0 0 0 0 0 -1.5200 -3.4000 0.0000 C 0 0 0 0 0 0 -2.4900 -3.1800 0.0000 C 0 0 0 0 0 0 -3.1600 -3.9200 0.0000 C 0 0 0 0 0 0 -2.8600 -4.8800 0.0000 C 0 0 0 0 0 0 -1.8700 -5.0900 0.0000 C 0 0 0 0 0 0 -1.2100 -4.3400 0.0000 C 0 0 0 0 0 0 1.1600 2.4900 0.0000 C 0 0 0 0 0 0 1.6600 1.6300 0.0000 O 0 0 0 0 0 0 1.6600 3.3600 0.0000 C 0 0 0 0 0 0 1.1600 4.2200 0.0000 C 0 0 0 0 0 0 1.6600 5.0800 0.0000 C 0 0 0 0 0 0 2.6600 5.0900 0.0000 C 0 0 0 0 0 0 3.1600 4.2200 0.0000 C 0 0 0 0 0 0 2.6600 3.3500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 22 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 9 2 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 2 0 22 24 1 0 24 25 1 0 24 29 2 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 M END > (8226) ST077955 > (8226) C24H21N3O2 > (8226) 383.449768066406 > (8226) > (8226) 103 > (8226) B > (8226) 10 > (8226) MyriaScreenII > (8226) http://myriascreen.com/ > (8226) c1(n(c2ccccc2n1)CC(=O)NCCc1ccccc1)C(=O)c1ccccc1 > (8226) 2-[2-(phenylcarbonyl)benzimidazolyl]-N-(2-phenylethyl)acetamide > (8226) 5 > (8226) 4 > (8226) 5 > (8226) -5.37159299850464 > (8226) 5.0158576965332 > (8226) 2 > (8226) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -3.2000 1.6600 0.0000 N 0 0 0 0 0 0 -2.2600 1.9600 0.0000 C 0 0 0 0 0 0 -1.5300 1.3000 0.0000 C 0 0 0 0 0 0 -1.7400 0.3300 0.0000 C 0 0 0 0 0 0 -1.0100 -0.3300 0.0000 N 0 0 0 0 0 0 -1.2100 -1.3000 0.0000 C 0 0 0 0 0 0 -0.4800 -1.9500 0.0000 C 0 0 0 0 0 0 0.5000 -1.6300 0.0000 C 0 0 0 0 0 0 1.2600 -2.3100 0.0000 O 0 0 0 0 0 0 0.7100 -0.6300 0.0000 N 0 0 0 0 0 0 1.6800 -0.3100 0.0000 C 0 0 0 0 0 0 1.8800 0.6900 0.0000 C 0 0 0 0 0 0 2.8500 1.0200 0.0000 C 0 0 0 0 0 0 3.6200 0.3300 0.0000 C 0 0 0 0 0 0 4.5800 0.6500 0.0000 C 0 0 0 0 0 0 4.8000 1.6600 0.0000 C 0 0 0 0 0 0 4.0200 2.3400 0.0000 C 0 0 0 0 0 0 3.0600 2.0100 0.0000 C 0 0 0 0 0 0 -0.6800 -2.9200 0.0000 C 0 0 0 0 0 0 -1.6300 -3.2300 0.0000 C 0 0 0 0 0 0 -2.3600 -2.5600 0.0000 C 0 0 0 0 0 0 -2.1600 -1.6000 0.0000 C 0 0 0 0 0 0 -2.6800 0.0300 0.0000 O 0 0 0 0 0 0 -0.5900 1.6000 0.0000 C 0 0 0 0 0 0 -0.3800 2.5700 0.0000 C 0 0 0 0 0 0 -1.1200 3.2300 0.0000 C 0 0 0 0 0 0 -2.0600 2.9200 0.0000 C 0 0 0 0 0 0 -3.9900 2.2400 0.0000 C 0 0 0 0 0 0 -4.0000 3.2300 0.0000 O 0 0 0 0 0 0 -4.8000 1.6600 0.0000 C 0 0 0 0 0 0 -4.4900 0.7200 0.0000 C 0 0 0 0 0 0 -3.5000 0.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 28 1 0 1 32 1 0 2 3 2 0 2 27 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 23 2 0 5 6 1 0 6 7 1 0 6 22 2 0 7 8 1 0 7 19 2 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 20 21 2 0 21 22 1 0 24 25 2 0 25 26 1 0 26 27 2 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 M END > (8227) ST077969 > (8227) C26H25N3O3 > (8227) 427.5029296875 > (8227) > (8227) 103 > (8227) C > (8227) 10 > (8227) MyriaScreenII > (8227) http://myriascreen.com/ > (8227) N1(c2c(C(Nc3c(C(=O)NCCc4ccccc4)cccc3)=O)cccc2)C(=O)CCC1 > (8227) [2-(2-oxopyrrolidinyl)phenyl]-N-{2-[N-(2-phenylethyl)carbamoyl]phenyl}carboxam ide > (8227) 6 > (8227) 4 > (8227) 4 > (8227) -5.31865930557251 > (8227) 4.60239458084106 > (8227) 3 > (8227) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 3.4700 -1.4900 0.0000 N 0 0 0 0 0 0 4.3300 -1.9900 0.0000 C 0 0 0 0 0 0 5.2000 -1.4900 0.0000 C 0 0 0 0 0 0 5.2000 -0.4900 0.0000 O 0 0 0 0 0 0 4.3400 0.0000 0.0000 C 0 0 0 0 0 0 3.4700 -0.5000 0.0000 C 0 0 0 0 0 0 2.6100 0.0000 0.0000 C 0 0 0 0 0 0 2.6100 0.9900 0.0000 C 0 0 0 0 0 0 1.7400 1.5000 0.0000 N 0 0 0 0 0 0 0.8700 0.9900 0.0000 C 0 0 0 0 0 0 0.0000 1.4900 0.0000 C 0 0 0 0 0 0 -0.8700 0.9900 0.0000 C 0 0 0 0 0 0 -1.7300 1.4900 0.0000 C 0 0 0 0 0 0 -2.6000 0.9900 0.0000 C 0 0 0 0 0 0 -3.4700 1.4900 0.0000 C 0 0 0 0 0 0 -3.4700 2.4900 0.0000 C 0 0 0 0 0 0 -2.6000 2.9900 0.0000 C 0 0 0 0 0 0 -1.7400 2.5000 0.0000 C 0 0 0 0 0 0 -4.3300 2.9900 0.0000 O 0 0 0 0 0 0 -5.2000 2.4900 0.0000 C 0 0 0 0 0 0 -5.2000 1.4900 0.0000 C 0 0 0 0 0 0 -6.0700 0.9900 0.0000 C 0 0 0 0 0 0 -0.8600 -0.0100 0.0000 O 0 0 0 0 0 0 3.4600 1.5000 0.0000 C 0 0 0 0 0 0 4.3300 1.0100 0.0000 C 0 0 0 0 0 0 6.0700 -1.9900 0.0000 C 0 0 0 0 0 0 4.3300 -2.9900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 27 2 0 3 4 1 0 3 26 1 0 4 5 1 0 5 6 2 0 5 25 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 24 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 23 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 20 21 1 0 21 22 1 0 24 25 2 0 M END > (8228) ST077984 > (8228) C21H24N2O4 > (8228) 368.432647705078 > (8228) > (8228) 103 > (8228) D > (8228) 10 > (8228) MyriaScreenII > (8228) http://myriascreen.com/ > (8228) N1C(C(Oc2c1cc(NCCC(c1ccc(cc1)OCCC)=O)cc2)C)=O > (8228) 2-methyl-6-{[3-oxo-3-(4-propoxyphenyl)propyl]amino}-2H,4H-benzo[e]1,4-oxazin-3 -one > (8228) 6 > (8228) 4 > (8228) 5 > (8228) -4.74972105026245 > (8228) 3.953284740448 > (8228) 4 > (8228) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 5.5700 -1.0600 0.0000 N 0 0 0 0 0 0 5.1600 -1.9700 0.0000 C 0 0 0 0 0 0 4.1600 -1.8600 0.0000 N 0 0 0 0 0 0 3.9600 -0.8900 0.0000 C 0 0 0 0 0 0 4.8300 -0.3900 0.0000 C 0 0 0 0 0 0 4.8200 0.6200 0.0000 C 0 0 0 0 0 0 3.9500 1.1100 0.0000 C 0 0 0 0 0 0 3.1000 0.6000 0.0000 C 0 0 0 0 0 0 3.1000 -0.3900 0.0000 C 0 0 0 0 0 0 2.2300 1.1100 0.0000 N 0 0 0 0 0 0 1.3600 0.6000 0.0000 C 0 0 0 0 0 0 0.4900 1.1000 0.0000 C 0 0 0 0 0 0 -0.3700 0.6000 0.0000 C 0 0 0 0 0 0 -1.2400 1.1000 0.0000 C 0 0 0 0 0 0 -2.1100 0.5900 0.0000 C 0 0 0 0 0 0 -2.9700 1.1000 0.0000 C 0 0 0 0 0 0 -2.9700 2.1000 0.0000 C 0 0 0 0 0 0 -2.1100 2.6000 0.0000 C 0 0 0 0 0 0 -1.2400 2.1100 0.0000 C 0 0 0 0 0 0 -3.8400 2.6000 0.0000 O 0 0 0 0 0 0 -4.7000 2.1000 0.0000 C 0 0 0 0 0 0 -4.7000 1.1000 0.0000 C 0 0 0 0 0 0 -5.5700 0.6000 0.0000 C 0 0 0 0 0 0 -0.3700 -0.4000 0.0000 O 0 0 0 0 0 0 3.4900 -2.6000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 3 25 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 24 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (8229) ST077985 > (8229) C20H23N3O2 > (8229) 337.421630859375 > (8229) > (8229) 103 > (8229) E > (8229) 10 > (8229) MyriaScreenII > (8229) http://myriascreen.com/ > (8229) n1cn(C)c2c1ccc(c2)NCCC(c1ccc(OCCC)cc1)=O > (8229) 3-[(1-methylbenzimidazol-6-yl)amino]-1-(4-propoxyphenyl)propan-1-one > (8229) 5 > (8229) 4 > (8229) 5 > (8229) -5.06909036636353 > (8229) 4.74620723724365 > (8229) 2 > (8229) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.2600 -1.2700 0.0000 C 0 0 0 0 0 0 -0.2600 -2.1500 0.0000 O 0 0 0 0 0 0 -0.2600 -0.4200 0.0000 N 0 0 0 0 0 0 -1.2600 -0.4200 0.0000 C 0 0 0 0 0 0 -1.7500 0.4200 0.0000 C 0 0 0 0 0 0 -2.7500 0.4200 0.0000 O 0 0 0 0 0 0 -3.2400 1.3000 0.0000 C 0 0 0 0 0 0 -2.7500 2.1500 0.0000 C 0 0 0 0 0 0 -1.7500 2.1500 0.0000 C 0 0 0 0 0 0 -3.2400 3.0300 0.0000 C 0 0 0 0 0 0 -4.2500 3.0300 0.0000 C 0 0 0 0 0 0 -4.7600 2.1800 0.0000 C 0 0 0 0 0 0 -4.2500 1.3000 0.0000 C 0 0 0 0 0 0 1.2600 -1.2700 0.0000 C 0 0 0 0 0 0 1.7500 -2.1500 0.0000 C 0 0 0 0 0 0 2.7500 -2.1500 0.0000 C 0 0 0 0 0 0 3.2700 -3.0300 0.0000 C 0 0 0 0 0 0 4.2500 -3.0300 0.0000 C 0 0 0 0 0 0 4.7600 -2.1500 0.0000 C 0 0 0 0 0 0 4.2700 -1.3000 0.0000 C 0 0 0 0 0 0 3.2700 -1.3000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 14 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (8230) ST078106 > (8230) C18H21NO2 > (8230) 283.370269775391 > (8230) > (8230) 103 > (8230) F > (8230) 10 > (8230) MyriaScreenII > (8230) http://myriascreen.com/ > (8230) C(=O)(NCCOc1c(C)cccc1)CCc1ccccc1 > (8230) N-[2-(2-methylphenoxy)ethyl]-3-phenylpropanamide > (8230) 3 > (8230) 4 > (8230) 6 > (8230) -4.52073621749878 > (8230) 3.97439646720886 > (8230) 2 > (8230) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -0.4800 0.3300 0.0000 C 0 0 0 0 0 0 0.3800 -0.1800 0.0000 C 0 0 0 0 0 0 1.2700 0.3600 0.0000 O 0 0 0 0 0 0 2.1700 -0.1800 0.0000 C 0 0 0 0 0 0 3.0300 0.3600 0.0000 C 0 0 0 0 0 0 3.0300 1.3400 0.0000 O 0 0 0 0 0 0 3.8800 -0.1400 0.0000 O 0 0 0 0 0 0 0.3800 -1.1900 0.0000 C 0 0 0 0 0 0 -0.4800 -1.6800 0.0000 C 0 0 0 0 0 0 -1.3400 -1.1900 0.0000 C 0 0 0 0 0 0 -1.3400 -0.1800 0.0000 C 0 0 0 0 0 0 -2.1800 -1.7200 0.0000 C 0 0 0 0 0 0 -3.0400 -1.2800 0.0000 C 0 0 0 0 0 0 -3.8800 -1.8100 0.0000 C 0 0 0 0 0 0 -0.4800 1.3200 0.0000 O 0 0 0 0 0 0 0.3600 1.8100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 15 1 0 2 3 1 0 2 8 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 M END > (8231) ST078122 > (8231) C12H14O4 > (8231) 222.240753173828 > (8231) > (8231) 103 > (8231) G > (8231) 10 > (8231) MyriaScreenII > (8231) http://myriascreen.com/ > (8231) c1(c(OCC(=O)O)ccc(/C=C\C)c1)OC > (8231) 2-[4-((1E)prop-1-enyl)-2-methoxyphenoxy]acetic acid > (8231) 4 > (8231) 4 > (8231) 6 > (8231) -3.55783343315125 > (8231) 2.59917688369751 > (8231) 4 > (8231) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 13 0 0 0 0 0 0 0 0999 V2000 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -2.2500 0.0000 O 0 0 0 0 0 0 1.7300 -2.2500 0.0000 O 0 0 0 0 0 0 2.6000 1.2500 0.0000 O 0 0 0 0 0 0 0.0000 0.7500 0.0000 N 0 0 0 0 0 0 -0.8600 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8600 2.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 1 0 2 8 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 2 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 11 13 1 0 M END > (8232) ST078149 > (8232) C8H14N2O4 > (8232) 202.210235595703 > (8232) > (8232) 103 > (8232) H > (8232) 10 > (8232) MyriaScreenII > (8232) http://myriascreen.com/ > (8232) C(C(NCC(O)=O)=O)NC(C(C)C)=O > (8232) 2-[2-(2-methylpropanoylamino)acetylamino]acetic acid > (8232) 6 > (8232) 4 > (8232) 6 > (8232) -2.38659644126892 > (8232) -0.407171338796616 > (8232) 4 > (8232) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.6600 0.8200 0.0000 C 0 0 0 0 0 0 -2.6700 -0.0900 0.0000 C 0 0 0 0 0 0 -1.8900 -0.5400 0.0000 O 0 0 0 0 0 0 -1.1100 -0.1000 0.0000 C 0 0 0 0 0 0 -1.1000 0.8100 0.0000 C 0 0 0 0 0 0 -0.3200 -0.5500 0.0000 C 0 0 0 0 0 0 0.5900 -0.0100 0.0000 N 0 0 0 0 0 0 1.5100 -0.5300 0.0000 C 0 0 0 0 0 0 2.4100 0.0000 0.0000 C 0 0 0 0 0 0 3.3100 0.5200 0.0000 C 0 0 0 0 0 0 4.2300 0.0000 0.0000 C 0 0 0 0 0 0 4.2300 -1.0500 0.0000 C 0 0 0 0 0 0 3.3200 -1.5700 0.0000 C 0 0 0 0 0 0 2.4100 -1.0500 0.0000 C 0 0 0 0 0 0 3.3100 1.5700 0.0000 Cl 0 0 0 0 0 0 -0.3200 -1.4500 0.0000 O 0 0 0 0 0 0 -3.4500 -0.5400 0.0000 C 0 0 0 0 0 0 -4.2300 -0.0900 0.0000 C 0 0 0 0 0 0 -4.2300 0.8200 0.0000 C 0 0 0 0 0 0 -3.4500 1.2700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 16 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 2 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (8233) ST078176 > (8233) C16H12ClNO2 > (8233) 285.729522705078 > (8233) > (8233) 103 > (8233) A > (8233) 11 > (8233) MyriaScreenII > (8233) http://myriascreen.com/ > (8233) c12c(oc(c1)C(NCc1c(cccc1)Cl)=O)cccc2 > (8233) benzo[d]furan-2-yl-N-[(2-chlorophenyl)methyl]carboxamide > (8233) 3 > (8233) 4 > (8233) 3 > (8233) -4.57151508331299 > (8233) 4.50074434280396 > (8233) 2 > (8233) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.2900 -0.0500 0.0000 N 0 0 0 0 0 0 -0.9200 -0.9100 0.0000 C 0 0 0 0 0 0 -1.6600 -1.6900 0.0000 S 0 0 0 0 0 0 -2.5000 -1.2100 0.0000 C 0 0 0 0 0 0 -2.5000 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3300 0.2400 0.0000 C 0 0 0 0 0 0 -4.1700 -0.2400 0.0000 C 0 0 0 0 0 0 -4.1700 -1.2100 0.0000 C 0 0 0 0 0 0 -3.3300 -1.6900 0.0000 C 0 0 0 0 0 0 0.1700 -1.2600 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 O 0 0 0 0 0 0 1.6700 0.2400 0.0000 C 0 0 0 0 0 0 2.5000 -0.2400 0.0000 C 0 0 0 0 0 0 3.3300 0.2400 0.0000 C 0 0 0 0 0 0 3.3300 1.2000 0.0000 C 0 0 0 0 0 0 2.5000 1.6900 0.0000 C 0 0 0 0 0 0 1.6700 1.2000 0.0000 C 0 0 0 0 0 0 4.1700 1.6900 0.0000 N 0 0 0 0 0 0 4.1700 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (8234) ST078277 > (8234) C15H14N2OS > (8234) 270.355041503906 > (8234) > (8234) 103 > (8234) B > (8234) 11 > (8234) MyriaScreenII > (8234) http://myriascreen.com/ > (8234) n1c(sc2c1cccc2)COc1cc(c(N)cc1)C > (8234) 4-(benzothiazol-2-ylmethoxy)-2-methylphenylamine > (8234) 3 > (8234) 4 > (8234) 3 > (8234) -4.47234916687012 > (8234) 3.97648310661316 > (8234) 1 > (8234) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 N 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 O 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 F 0 0 0 0 0 0 -2.6000 1.0000 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 12 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 8 9 2 0 9 10 1 0 10 11 1 0 M END > (8235) ST078292 > (8235) C8H7F2NO > (8235) 171.146530151367 > (8235) > (8235) 103 > (8235) C > (8235) 11 > (8235) MyriaScreenII > (8235) http://myriascreen.com/ > (8235) c1(cc(NC(=O)C)ccc1F)F > (8235) N-(3,4-difluorophenyl)acetamide > (8235) 2 > (8235) 4 > (8235) 0 > (8235) -2.92166757583618 > (8235) 1.31769382953644 > (8235) 1 > (8235) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.6800 -0.8500 0.0000 C 0 0 0 0 0 0 0.9900 -1.8000 0.0000 C 0 0 0 0 0 0 0.1800 -2.3900 0.0000 S 0 0 0 0 0 0 -0.6300 -1.8000 0.0000 C 0 0 0 0 0 0 -0.3200 -0.8500 0.0000 C 0 0 0 0 0 0 -0.9100 -0.0400 0.0000 C 0 0 0 0 0 0 -1.9000 -0.1500 0.0000 C 0 0 0 0 0 0 -2.4900 0.6600 0.0000 C 0 0 0 0 0 0 -2.0800 1.5800 0.0000 C 0 0 0 0 0 0 -1.0900 1.6800 0.0000 C 0 0 0 0 0 0 -0.5000 0.8700 0.0000 C 0 0 0 0 0 0 -2.6700 2.3900 0.0000 C 0 0 0 0 0 0 -1.5800 -2.1100 0.0000 C 0 0 0 0 0 0 1.9400 -2.1100 0.0000 N 0 0 0 0 0 0 1.2700 -0.0400 0.0000 C 0 0 0 0 0 0 0.8600 0.8800 0.0000 O 0 0 0 0 0 0 2.2600 -0.1400 0.0000 O 0 0 0 0 0 0 2.6700 -1.0500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 2 0 4 13 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 15 16 2 0 15 17 1 0 17 18 1 0 M END > (8236) ST078405 > (8236) C14H15NO2S > (8236) 261.344635009766 > (8236) > (8236) 103 > (8236) D > (8236) 11 > (8236) MyriaScreenII > (8236) http://myriascreen.com/ > (8236) c1(c(sc(c1c1ccc(cc1)C)C)N)C(=O)OC > (8236) methyl 2-amino-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate > (8236) 3 > (8236) 4 > (8236) 2 > (8236) -4.41235780715942 > (8236) 4.4445915222168 > (8236) 2 > (8236) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2600 0.0000 N 0 0 0 0 0 0 -0.8600 0.2400 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 O 0 0 0 0 0 0 0.8600 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7600 0.0000 C 0 0 0 0 0 0 2.6000 1.2600 0.0000 C 0 0 0 0 0 0 -1.7300 1.7400 0.0000 C 0 0 0 0 0 0 -2.5900 1.2400 0.0000 C 0 0 0 0 0 0 -2.6000 0.2400 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2600 0.0000 C 0 0 0 0 0 0 0.0100 -1.2600 0.0000 C 0 0 0 0 0 0 -0.8600 -1.7600 0.0000 O 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 8 2 0 4 5 1 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 12 14 1 0 M END > (8237) ST078480 > (8237) C11H13NO2 > (8237) 191.229766845703 > (8237) > (8237) 103 > (8237) E > (8237) 11 > (8237) MyriaScreenII > (8237) http://myriascreen.com/ > (8237) N(c1c(OCC=C)cccc1)C(=O)C > (8237) N-(2-prop-2-enyloxyphenyl)acetamide > (8237) 3 > (8237) 4 > (8237) 3 > (8237) -3.38551449775696 > (8237) 2.05891942977905 > (8237) 2 > (8237) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 0.4200 0.2500 0.0000 C 0 0 0 0 0 0 0.4200 1.2500 0.0000 C 0 0 0 0 0 0 -0.4500 1.7500 0.0000 O 0 0 0 0 0 0 1.2800 1.7600 0.0000 O 0 0 0 0 0 0 -0.4400 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4400 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 N 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 1.2900 -0.2400 0.0000 C 0 0 0 0 0 0 2.1700 -1.7400 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7600 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2600 0.0000 C 0 0 0 0 0 0 -2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 2 0 2 3 2 0 2 4 1 0 5 6 1 0 5 14 2 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 8 10 1 0 11 12 1 0 12 13 2 0 13 14 1 0 M END > (8238) ST078482 > (8238) C11H9NO2 > (8238) 187.197998046875 > (8238) > (8238) 103 > (8238) F > (8238) 11 > (8238) MyriaScreenII > (8238) http://myriascreen.com/ > (8238) c1(C(=O)O)c2c(nc(c1)C)cccc2 > (8238) 2-methylquinoline-4-carboxylic acid > (8238) 3 > (8238) 4 > (8238) 2 > (8238) -3.44180202484131 > (8238) 2.3955819606781 > (8238) 2 > (8238) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.7600 0.0000 N 0 0 0 0 0 0 -0.8600 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 O 0 0 0 0 0 0 0.8600 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2600 0.0000 C 0 0 0 0 0 0 1.7300 2.2600 0.0000 O 0 0 0 0 0 0 2.6000 0.7600 0.0000 O 0 0 0 0 0 0 -1.7300 1.2400 0.0000 C 0 0 0 0 0 0 -2.5900 0.7400 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2600 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7600 0.0000 C 0 0 0 0 0 0 0.0100 -1.7600 0.0000 C 0 0 0 0 0 0 -0.8600 -2.2600 0.0000 O 0 0 0 0 0 0 0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 1 0 2 12 2 0 3 4 1 0 3 9 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 2 0 13 15 1 0 M END > (8239) ST078492 > (8239) C10H11NO4 > (8239) 209.201675415039 > (8239) > (8239) 103 > (8239) G > (8239) 11 > (8239) MyriaScreenII > (8239) http://myriascreen.com/ > (8239) N(c1c(OCC(=O)O)cccc1)C(=O)C > (8239) 2-[2-(acetylamino)phenoxy]acetic acid > (8239) 5 > (8239) 4 > (8239) 4 > (8239) -2.68615245819092 > (8239) 0.32206916809082 > (8239) 4 > (8239) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.6200 0.3900 0.0000 C 0 0 0 0 0 0 -1.5000 0.8800 0.0000 C 0 0 0 0 0 0 -2.2300 0.2000 0.0000 N 0 0 0 0 0 0 -1.8100 -0.7100 0.0000 C 0 0 0 0 0 0 -0.8200 -0.5900 0.0000 S 0 0 0 0 0 0 -2.3000 -1.5800 0.0000 N 0 0 0 0 0 0 -3.3000 -1.5900 0.0000 C 0 0 0 0 0 0 -3.8100 -0.7300 0.0000 C 0 0 0 0 0 0 -4.8000 -0.7400 0.0000 C 0 0 0 0 0 0 -5.3000 -1.6100 0.0000 C 0 0 0 0 0 0 -4.7800 -2.4700 0.0000 C 0 0 0 0 0 0 -3.7800 -2.4600 0.0000 C 0 0 0 0 0 0 -1.6200 1.8700 0.0000 C 0 0 0 0 0 0 -2.5400 2.2600 0.0000 O 0 0 0 0 0 0 -0.8200 2.4700 0.0000 N 0 0 0 0 0 0 0.2800 0.8100 0.0000 N 0 0 0 0 0 0 1.1000 0.2400 0.0000 C 0 0 0 0 0 0 1.0200 -0.7600 0.0000 O 0 0 0 0 0 0 2.0000 0.6600 0.0000 C 0 0 0 0 0 0 2.8400 0.0900 0.0000 C 0 0 0 0 0 0 2.7500 -0.9000 0.0000 C 0 0 0 0 0 0 3.5700 -1.4700 0.0000 C 0 0 0 0 0 0 4.4600 -1.0500 0.0000 C 0 0 0 0 0 0 5.3000 -1.6100 0.0000 F 0 0 0 0 0 0 4.5500 -0.0500 0.0000 C 0 0 0 0 0 0 3.7200 0.5400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 13 15 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 20 26 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 M END > (8240) ST078520 > (8240) C18H15FN4O2S > (8240) 370.407257080078 > (8240) > (8240) 103 > (8240) H > (8240) 11 > (8240) MyriaScreenII > (8240) http://myriascreen.com/ > (8240) c1(c(nc(s1)Nc1ccccc1)C(=O)N)NC(=O)Cc1ccc(cc1)F > (8240) 5-[2-(4-fluorophenyl)acetylamino]-2-(phenylamino)-1,3-thiazole-4-carboxamide > (8240) 6 > (8240) 4 > (8240) 2 > (8240) -3.92499780654907 > (8240) 2.07655692100525 > (8240) 2 > (8240) 4 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 0.8400 -2.1900 0.0000 N 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 2.1900 0.0000 C 0 0 0 0 0 0 0.8400 2.6700 0.0000 C 0 0 0 0 0 0 1.6800 2.1900 0.0000 C 0 0 0 0 0 0 1.6800 1.2200 0.0000 C 0 0 0 0 0 0 0.8400 3.6500 0.0000 Br 0 0 0 0 0 0 -0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 -0.8400 -3.1600 0.0000 C 0 0 0 0 0 0 -1.6800 -3.6500 0.0000 C 0 0 0 0 0 0 -2.5300 -3.1600 0.0000 C 0 0 0 0 0 0 -2.5300 -2.1900 0.0000 C 0 0 0 0 0 0 -1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 -3.3700 -3.6500 0.0000 Cl 0 0 0 0 0 0 2.5300 -2.1900 0.0000 N 0 0 0 0 0 0 3.3700 -1.7000 0.0000 C 0 0 0 0 0 0 3.3700 -0.7300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 1 0 2 21 2 0 3 4 1 0 4 5 2 0 4 14 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 21 22 1 0 22 23 2 0 M END > (8241) R691283 > (8241) C17H12BrClN4 > (8241) 387.665954589844 > (8241) > (8241) 104 > (8241) A > (8241) 2 > (8241) MyriaScreenII > (8241) http://myriascreen.com/ > (8241) n12c(NC(=CC1c1ccc(cc1)Br)c1ccc(cc1)Cl)ncn2 > (8241) 7-(4-bromophenyl)-5-(4-chlorophenyl)-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrim idine > (8241) 4 > (8241) 4 > (8241) 0 > (8241) -5.00212287902832 > (8241) 5.14806795120239 > (8241) 0 > (8241) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.0000 -3.2500 0.0000 S 0 0 0 0 0 0 0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 2.7500 0.0000 O 0 0 0 0 0 0 -0.8700 3.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 N 0 0 0 0 0 0 1.7300 -3.2500 0.0000 N 0 0 0 0 0 0 -1.7300 -3.2500 0.0000 N 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 3 0 19 20 3 0 M END > (8242) R691429 > (8242) C14H12N4OS > (8242) 284.341644287109 > (8242) > (8242) 104 > (8242) B > (8242) 2 > (8242) MyriaScreenII > (8242) http://myriascreen.com/ > (8242) C1(=C(SC(=C(C1c1ccc(cc1)OC)C#N)N)N)C#N > (8242) 2,6-diamino-4-(4-methoxyphenyl)-4H-thiin-3,5-dicarbonitrile > (8242) 5 > (8242) 4 > (8242) 0 > (8242) -3.49283623695374 > (8242) 1.50971615314484 > (8242) 1 > (8242) 4 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 O 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 O 0 0 0 0 0 0 1.7300 -2.5000 0.0000 N 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 2.5000 0.0000 Cl 0 0 0 0 0 0 1.7300 0.5000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 13 1 0 10 11 1 0 10 12 1 0 13 14 3 0 15 16 2 0 15 20 1 0 16 17 1 0 16 22 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 M END > (8243) R691488 > (8243) C16H12Cl2N2O2 > (8243) 335.18896484375 > (8243) > (8243) 104 > (8243) C > (8243) 2 > (8243) MyriaScreenII > (8243) http://myriascreen.com/ > (8243) C1CCC2=C(C1=O)C(C(=C(O2)N)C#N)c1c(c(ccc1)Cl)Cl > (8243) 2-amino-4-(2,3-dichlorophenyl)-5-oxo-4H-6,7,8-trihydrochromene-3-carbonitrile > (8243) 4 > (8243) 4 > (8243) 1 > (8243) -4.26431369781494 > (8243) 3.29012775421143 > (8243) 2 > (8243) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -2.5300 -0.9700 0.0000 C 0 0 0 0 0 0 -2.5300 -1.9500 0.0000 C 0 0 0 0 0 0 -0.8400 -1.9500 0.0000 N 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6900 -0.4900 0.0000 N 0 0 0 0 0 0 0.0000 -0.4900 0.0000 N 0 0 0 0 0 0 0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 0.8400 -1.9500 0.0000 C 0 0 0 0 0 0 0.0000 -2.4400 0.0000 C 0 0 0 0 0 0 1.6900 -2.4400 0.0000 C 0 0 0 0 0 0 2.5300 -1.9500 0.0000 N 0 0 0 0 0 0 1.6900 -0.4900 0.0000 N 0 0 0 0 0 0 1.6900 0.4900 0.0000 S 0 0 0 0 0 0 2.5300 0.9700 0.0000 C 0 0 0 0 0 0 3.3800 0.4900 0.0000 C 0 0 0 0 0 0 4.2200 0.9700 0.0000 C 0 0 0 0 0 0 4.2200 1.9500 0.0000 C 0 0 0 0 0 0 3.3800 2.4400 0.0000 C 0 0 0 0 0 0 2.5300 1.9500 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 O 0 0 0 0 0 0 0.8400 0.0000 0.0000 O 0 0 0 0 0 0 -3.3800 -2.4400 0.0000 C 0 0 0 0 0 0 -4.2200 -1.9500 0.0000 C 0 0 0 0 0 0 -4.2200 -0.9700 0.0000 C 0 0 0 0 0 0 -3.3800 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 9 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 7 12 1 0 8 9 2 0 8 10 1 0 10 11 3 0 12 13 1 0 13 14 1 0 13 20 2 0 13 21 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (8244) R692751 > (8244) C17H11N5O2S > (8244) 349.372833251953 > (8244) > (8244) 104 > (8244) D > (8244) 2 > (8244) MyriaScreenII > (8244) http://myriascreen.com/ > (8244) c12c(cccc2)n2c(n1)nc(c(c2)C#N)NS(c1ccccc1)(=O)=O > (8244) 2-[(phenylsulfonyl)amino]-5-hydropyrimidino[1,2-a]benzimidazole-3-carbonitrile > (8244) 7 > (8244) 4 > (8244) 0 > (8244) -4.30328321456909 > (8244) 2.38439774513245 > (8244) 2 > (8244) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -2.4900 1.2000 0.0000 C 0 0 0 0 0 0 -2.4900 0.2400 0.0000 C 0 0 0 0 0 0 -1.6600 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 1.2000 0.0000 C 0 0 0 0 0 0 -1.6600 1.6800 0.0000 C 0 0 0 0 0 0 -1.6600 2.6400 0.0000 N 0 0 0 0 0 0 -0.8300 3.1200 0.0000 O 0 0 0 0 0 0 -2.4900 3.1200 0.0000 O 0 0 0 0 0 0 0.8300 1.2000 0.0000 C 0 0 0 0 0 0 0.8300 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2000 0.0000 C 0 0 0 0 0 0 -0.8300 -1.6800 0.0000 N 0 0 0 0 0 0 -0.8300 -2.6400 0.0000 C 0 0 0 0 0 0 0.0000 -3.1200 0.0000 C 0 0 0 0 0 0 0.8300 -1.6800 0.0000 C 0 0 0 0 0 0 -1.6600 -1.2000 0.0000 C 0 0 0 0 0 0 1.6600 -0.2400 0.0000 C 0 0 0 0 0 0 2.4900 0.2400 0.0000 C 0 0 0 0 0 0 2.4900 1.2000 0.0000 C 0 0 0 0 0 0 1.6600 1.6800 0.0000 C 0 0 0 0 0 0 1.6600 2.6400 0.0000 N 0 0 0 0 0 0 0.8300 3.1200 0.0000 O 0 0 0 0 0 0 2.4900 3.1200 0.0000 O 0 0 0 0 0 0 3.3200 -0.2400 0.0000 N 0 0 0 0 0 0 4.1500 0.2400 0.0000 O 0 0 0 0 0 0 3.3200 -1.2000 0.0000 O 0 0 0 0 0 0 -3.3200 -0.2400 0.0000 N 0 0 0 0 0 0 -3.3200 -1.2000 0.0000 O 0 0 0 0 0 0 -4.1500 0.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 29 1 0 3 4 1 0 4 5 2 0 4 12 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 2 0 10 22 1 0 11 12 1 0 11 19 1 0 12 13 2 3 13 14 1 0 13 17 1 0 14 15 1 0 14 18 1 0 15 16 1 0 16 17 1 0 19 20 2 0 20 21 1 0 20 26 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 26 27 1 0 26 28 2 0 29 30 2 0 29 31 1 0 M CHG 4 7 1 8 -1 23 1 25 -1 M CHG 4 26 1 27 -1 29 1 31 -1 M END > (8245) R693340 > (8245) C18H13N5O8 > (8245) 427.330108642578 > (8245) > (8245) 104 > (8245) E > (8245) 2 > (8245) MyriaScreenII > (8245) http://myriascreen.com/ > (8245) c1c(cc/2c(c1[N+]([O-])=O)c1c(C2=C2/N(CCC2)C)cc(cc1[N+](=O)[O-])[N+]([O-])=O)[N+](=O)[O-] > (8245) 1-methyl-2-(2,4,5,7-tetranitrofluoren-9-ylidene)pyrrolidine > (8245) 13 > (8245) 4 > (8245) 0 > (8245) -5.06388521194458 > (8245) 4.7650203704834 > (8245) 8 > (8245) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -1.6800 -0.2400 0.0000 N 0 0 0 0 0 0 -1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 -1.7000 0.0000 N 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 0.0000 2.6700 0.0000 C 0 0 0 0 0 0 -0.8400 3.1600 0.0000 C 0 0 0 0 0 0 -1.6800 2.6700 0.0000 C 0 0 0 0 0 0 -1.6800 1.7000 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 1.6800 -3.1600 0.0000 C 0 0 0 0 0 0 2.5200 -2.6700 0.0000 C 0 0 0 0 0 0 2.5200 -1.7000 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 3.3700 -3.1600 0.0000 C 0 0 0 0 0 0 -2.5200 -1.7000 0.0000 N 0 0 0 0 0 0 -3.3700 -1.2100 0.0000 C 0 0 0 0 0 0 -3.3700 -0.2400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 1 0 2 3 1 0 2 20 2 0 3 4 1 0 4 5 2 0 4 13 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 20 21 1 0 21 22 2 0 M END > (8246) R693367 > (8246) C18H16N4 > (8246) 288.351989746094 > (8246) > (8246) 104 > (8246) F > (8246) 2 > (8246) MyriaScreenII > (8246) http://myriascreen.com/ > (8246) n12c(NC(=CC1c1ccccc1)c1ccc(cc1)C)ncn2 > (8246) 5-(4-methylphenyl)-7-phenyl-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidine > (8246) 4 > (8246) 4 > (8246) 0 > (8246) -4.67646598815918 > (8246) 4.42065572738647 > (8246) 0 > (8246) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.3700 -0.7300 0.0000 N 0 0 0 0 0 0 -3.3700 -1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 -2.1900 0.0000 N 0 0 0 0 0 0 -1.6900 -1.7000 0.0000 C 0 0 0 0 0 0 -1.6900 -0.7300 0.0000 N 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 -2.1900 0.0000 N 0 0 0 0 0 0 0.8400 -2.1900 0.0000 C 0 0 0 0 0 0 0.8400 -3.1600 0.0000 C 0 0 0 0 0 0 1.6900 -3.6500 0.0000 C 0 0 0 0 0 0 2.5300 -3.1600 0.0000 C 0 0 0 0 0 0 2.5300 -2.1900 0.0000 C 0 0 0 0 0 0 1.6900 -1.7000 0.0000 C 0 0 0 0 0 0 3.3700 -3.6500 0.0000 Br 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 2.1900 0.0000 C 0 0 0 0 0 0 -0.8400 2.6800 0.0000 C 0 0 0 0 0 0 -1.6900 2.1900 0.0000 C 0 0 0 0 0 0 -1.6900 1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 3.6500 0.0000 Cl 0 0 0 0 0 0 0.8400 0.7300 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 17 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 2 0 17 22 1 0 18 19 1 0 18 24 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (8247) R694266 > (8247) C17H11BrCl2N4 > (8247) 422.110687255859 > (8247) > (8247) 104 > (8247) G > (8247) 2 > (8247) MyriaScreenII > (8247) http://myriascreen.com/ > (8247) n1cnc2n1C(C=C(N2)c1ccc(cc1)Br)c1c(cc(cc1)Cl)Cl > (8247) 7-(2,4-dichlorophenyl)-5-(4-bromophenyl)-4,7,8-trihydro-1,2,4-triazolo[1,5-a]p yrimidine > (8247) 4 > (8247) 4 > (8247) 1 > (8247) -5.22898435592651 > (8247) 5.63321161270142 > (8247) 0 > (8247) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.4200 0.7200 0.0000 N 0 0 0 0 0 0 -1.2500 1.2100 0.0000 N 0 0 0 0 0 0 -1.2500 2.1700 0.0000 N 0 0 0 0 0 0 0.4200 2.1700 0.0000 N 0 0 0 0 0 0 0.4100 1.2100 0.0000 C 0 0 0 0 0 0 1.2500 0.7200 0.0000 C 0 0 0 0 0 0 1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 2.0800 -0.7200 0.0000 C 0 0 0 0 0 0 2.9200 -0.2400 0.0000 C 0 0 0 0 0 0 2.9200 0.7200 0.0000 C 0 0 0 0 0 0 2.0800 1.2100 0.0000 C 0 0 0 0 0 0 -0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2500 -0.7200 0.0000 C 0 0 0 0 0 0 -2.0800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9200 -0.7200 0.0000 C 0 0 0 0 0 0 -2.9200 -1.6900 0.0000 C 0 0 0 0 0 0 -2.0800 -2.1700 0.0000 C 0 0 0 0 0 0 -1.2500 -1.6900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (8248) R697389 > (8248) C14H12N4 > (8248) 236.276245117188 > (8248) > (8248) 104 > (8248) H > (8248) 2 > (8248) MyriaScreenII > (8248) http://myriascreen.com/ > (8248) n1(nnnc1c1ccccc1)Cc1ccccc1 > (8248) 5-phenyl-1-benzyl-1,2,3,4-tetraazole > (8248) 4 > (8248) 4 > (8248) 1 > (8248) -4.31047010421753 > (8248) 3.96341848373413 > (8248) 0 > (8248) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -3.9000 1.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 S 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 4.7600 -1.7500 0.0000 Cl 0 0 0 0 0 0 -0.4300 1.2500 0.0000 O 0 0 0 0 0 0 -4.7600 -0.2500 0.0000 Cl 0 0 0 0 0 0 -4.7600 1.7500 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (8249) R713228 > (8249) C14H10Cl2FNOS > (8249) 330.209350585938 > (8249) > (8249) 104 > (8249) A > (8249) 3 > (8249) MyriaScreenII > (8249) http://myriascreen.com/ > (8249) c1(c(cc(cc1)NC(CSc1ccc(cc1)Cl)=O)Cl)F > (8249) N-(3-chloro-4-fluorophenyl)-2-(4-chlorophenylthio)acetamide > (8249) 2 > (8249) 4 > (8249) 2 > (8249) -4.95312929153442 > (8249) 5.8291916847229 > (8249) 1 > (8249) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.5000 0.0000 N 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 O 0 0 0 0 0 0 -3.4600 0.5000 0.0000 N 0 0 0 0 0 0 -4.3300 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 17 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 18 1 0 17 19 1 0 M END > (8250) R714712 > (8250) C15H23N3O > (8250) 261.367248535156 > (8250) > (8250) 104 > (8250) B > (8250) 3 > (8250) MyriaScreenII > (8250) http://myriascreen.com/ > (8250) c1c(ccc(c1)NC(NC1CCCCC1)=O)N(C)C > (8250) N-[4-(dimethylamino)phenyl](cyclohexylamino)carboxamide > (8250) 4 > (8250) 4 > (8250) 1 > (8250) -4.55297470092773 > (8250) 4.7603497505188 > (8250) 1 > (8250) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 1.3000 -0.5000 0.0000 N 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 N 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 O 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 O 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 1.5000 0.0000 O 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 11 12 1 0 11 14 1 0 11 16 1 0 12 13 1 0 14 15 1 0 M END > (8251) R715115 > (8251) C11H22N2O3 > (8251) 230.307357788086 > (8251) > (8251) 104 > (8251) C > (8251) 3 > (8251) MyriaScreenII > (8251) http://myriascreen.com/ > (8251) N(C(NC1CCCCC1)=O)C(CO)(CO)C > (8251) (cyclohexylamino)-N-[2-hydroxy-1-(hydroxymethyl)-isopropyl]carboxamide > (8251) 5 > (8251) 4 > (8251) 6 > (8251) -3.14579701423645 > (8251) 1.37816965579987 > (8251) 3 > (8251) 4 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 1.6300 -3.0900 0.0000 N 0 0 0 0 0 0 1.9700 -2.1500 0.0000 C 0 0 0 0 0 0 1.3300 -1.3900 0.0000 N 0 0 0 0 0 0 1.6700 -0.4500 0.0000 C 0 0 0 0 0 0 2.6500 -0.2700 0.0000 C 0 0 0 0 0 0 2.9900 0.6700 0.0000 C 0 0 0 0 0 0 2.3500 1.4300 0.0000 C 0 0 0 0 0 0 1.3700 1.2600 0.0000 C 0 0 0 0 0 0 1.0200 0.3200 0.0000 C 0 0 0 0 0 0 2.9500 -1.9800 0.0000 O 0 0 0 0 0 0 0.6400 -3.2700 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.3000 -4.2100 0.0000 C 0 0 0 0 0 0 0.9400 -4.9700 0.0000 O 0 0 0 0 0 0 1.9300 -4.8000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 15 16 1 0 M END > (8252) R715190 > (8252) C12H24N2O2 > (8252) 228.334838867188 > (8252) > (8252) 104 > (8252) D > (8252) 3 > (8252) MyriaScreenII > (8252) http://myriascreen.com/ > (8252) N(C(NC1CCCCC1)=O)C(CC)COC > (8252) (cyclohexylamino)-N-[(methoxymethyl)propyl]carboxamide > (8252) 4 > (8252) 4 > (8252) 5 > (8252) -3.91125345230103 > (8252) 3.30726981163025 > (8252) 2 > (8252) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -3.4600 1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 2.7500 0.0000 C 0 0 0 0 0 0 -2.6000 3.2500 0.0000 C 0 0 0 0 0 0 -1.7300 2.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 O 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 N 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 N 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 N 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 3.4600 2.7500 0.0000 C 0 0 0 0 0 0 2.6000 3.2500 0.0000 C 0 0 0 0 0 0 1.7300 2.7500 0.0000 C 0 0 0 0 0 0 0.0000 2.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 1 0 18 26 2 0 19 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (8253) R715212 > (8253) C20H36N4O2 > (8253) 364.531585693359 > (8253) > (8253) 104 > (8253) E > (8253) 3 > (8253) MyriaScreenII > (8253) http://myriascreen.com/ > (8253) C1CCCC(C1NC(=O)NC1CCCCC1)NC(NC1CCCCC1)=O > (8253) (cyclohexylamino)-N-{2-[(cyclohexylamino)carbonylamino]cyclohexyl}carboxamide > (8253) 6 > (8253) 3 > (8253) 4 > (8253) -5.46194362640381 > (8253) 6.75014638900757 > (8253) 2 > (8253) 4 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.9400 1.0400 0.0000 C 0 0 0 0 0 0 -2.9400 0.0700 0.0000 C 0 0 0 0 0 0 -2.1000 -0.4200 0.0000 S 0 0 0 0 0 0 -1.2600 0.0700 0.0000 C 0 0 0 0 0 0 -1.2600 1.0400 0.0000 C 0 0 0 0 0 0 -1.7500 1.8800 0.0000 C 0 0 0 0 0 0 -2.7200 1.8800 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4200 0.0000 N 0 0 0 0 0 0 0.4200 0.0700 0.0000 C 0 0 0 0 0 0 1.2600 -0.4200 0.0000 C 0 0 0 0 0 0 2.1000 0.0700 0.0000 O 0 0 0 0 0 0 2.9400 -0.4200 0.0000 C 0 0 0 0 0 0 3.7900 0.0700 0.0000 C 0 0 0 0 0 0 4.6300 -0.4200 0.0000 C 0 0 0 0 0 0 4.6300 -1.3900 0.0000 C 0 0 0 0 0 0 3.7900 -1.8800 0.0000 C 0 0 0 0 0 0 2.9400 -1.3900 0.0000 C 0 0 0 0 0 0 3.7900 1.0400 0.0000 C 0 0 0 0 0 0 0.4200 1.0400 0.0000 O 0 0 0 0 0 0 -3.7900 -0.4200 0.0000 C 0 0 0 0 0 0 -4.6300 0.0700 0.0000 C 0 0 0 0 0 0 -4.6300 1.0400 0.0000 C 0 0 0 0 0 0 -3.7900 1.5200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 18 1 0 14 15 2 0 15 16 1 0 16 17 2 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (8254) R715735 > (8254) C18H18N2O2S > (8254) 326.419189453125 > (8254) > (8254) 104 > (8254) F > (8254) 3 > (8254) MyriaScreenII > (8254) http://myriascreen.com/ > (8254) c12c(sc(c2C#N)NC(COc2c(cccc2)C)=O)CCCC1 > (8254) N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))-2-(2-methylphenoxy)acetam ide > (8254) 4 > (8254) 4 > (8254) 3 > (8254) -4.66992425918579 > (8254) 4.16541624069214 > (8254) 2 > (8254) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -2.8900 -0.2400 0.0000 S 0 0 0 0 0 0 -3.7100 0.2400 0.0000 C 0 0 0 0 0 0 -3.7100 1.1900 0.0000 C 0 0 0 0 0 0 -2.0600 1.1900 0.0000 C 0 0 0 0 0 0 -2.0700 0.2400 0.0000 C 0 0 0 0 0 0 -1.2400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -0.2400 0.0000 N 0 0 0 0 0 0 1.2400 0.2300 0.0000 C 0 0 0 0 0 0 2.0600 -0.2400 0.0000 O 0 0 0 0 0 0 2.8900 0.2300 0.0000 C 0 0 0 0 0 0 3.7100 -0.2400 0.0000 C 0 0 0 0 0 0 1.2400 1.1900 0.0000 O 0 0 0 0 0 0 -0.4100 1.1900 0.0000 O 0 0 0 0 0 0 -1.2400 -1.1900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 15 2 0 7 8 1 0 7 14 1 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 1 0 M END > (8255) R721166 > (8255) C9H11NO4S > (8255) 229.256683349609 > (8255) > (8255) 104 > (8255) G > (8255) 3 > (8255) MyriaScreenII > (8255) http://myriascreen.com/ > (8255) s1cccc1C(C(NC(OCC)=O)O)=O > (8255) ethoxy-N-(1-hydroxy-2-oxo-2-(2-thienyl)ethyl)carboxamide > (8255) 5 > (8255) 4 > (8255) 6 > (8255) -2.78666639328003 > (8255) 8.30096900463104E-02 > (8255) 4 > (8255) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 36 0 0 0 0 0 0 0 0999 V2000 -3.1000 -0.4700 0.0000 N 0 0 0 0 0 0 -3.1000 -1.4500 0.0000 C 0 0 0 0 0 0 -2.2500 -1.9400 0.0000 N 0 0 0 0 0 0 -1.4000 -1.4500 0.0000 C 0 0 0 0 0 0 -1.4000 -0.4700 0.0000 N 0 0 0 0 0 0 -0.5600 0.0200 0.0000 C 0 0 0 0 0 0 0.2900 -0.4700 0.0000 C 0 0 0 0 0 0 0.2900 -1.4500 0.0000 C 0 0 0 0 0 0 -0.5600 -1.9400 0.0000 N 0 0 0 0 0 0 1.1400 -1.9400 0.0000 C 0 0 0 0 0 0 1.9900 -1.4500 0.0000 C 0 0 0 0 0 0 1.9900 -0.4700 0.0000 O 0 0 0 0 0 0 1.1400 0.0200 0.0000 C 0 0 0 0 0 0 1.6300 0.8700 0.0000 C 0 0 0 0 0 0 2.6100 0.8700 0.0000 C 0 0 0 0 0 0 3.1000 1.7200 0.0000 C 0 0 0 0 0 0 2.6100 2.5600 0.0000 C 0 0 0 0 0 0 1.6300 2.5600 0.0000 C 0 0 0 0 0 0 1.1400 1.7200 0.0000 C 0 0 0 0 0 0 3.1000 0.0200 0.0000 Cl 0 0 0 0 0 0 2.8400 -1.9400 0.0000 C 0 0 0 0 0 0 2.8400 -2.9200 0.0000 C 0 0 0 0 0 0 1.9900 -3.4100 0.0000 C 0 0 0 0 0 0 1.1400 -2.9200 0.0000 C 0 0 0 0 0 0 -1.0500 0.8700 0.0000 C 0 0 0 0 0 0 -0.5600 1.7200 0.0000 C 0 0 0 0 0 0 -1.0500 2.5600 0.0000 C 0 0 0 0 0 0 -2.0300 2.5600 0.0000 C 0 0 0 0 0 0 -2.5200 1.7200 0.0000 C 0 0 0 0 0 0 -2.0300 0.8700 0.0000 C 0 0 0 0 0 0 -2.5200 3.4100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 25 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 24 1 0 11 12 1 0 11 21 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 20 1 0 16 17 2 0 17 18 1 0 18 19 2 0 21 22 2 0 22 23 1 0 23 24 2 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 28 31 1 0 29 30 2 0 M END > (8256) R721190 > (8256) C25H19ClN4O > (8256) 426.904907226563 > (8256) > (8256) 104 > (8256) H > (8256) 3 > (8256) MyriaScreenII > (8256) http://myriascreen.com/ > (8256) n1cnc2n1C(C1=C(N2)c2c(OC1c1c(cccc1)Cl)cccc2)c1ccc(cc1)C > (8256) 6-(2-chlorophenyl)-7-(4-methylphenyl)-7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4- triazolo[1,5-a]pyrimidine > (8256) 5 > (8256) 3 > (8256) 1 > (8256) -6.00757598876953 > (8256) 6.9186577796936 > (8256) 1 > (8256) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 2.0800 -0.2400 0.0000 S 0 0 0 0 0 0 1.2500 0.2400 0.0000 C 0 0 0 0 0 0 1.2500 1.2000 0.0000 C 0 0 0 0 0 0 2.9100 1.2000 0.0000 N 0 0 0 0 0 0 2.9000 0.2400 0.0000 C 0 0 0 0 0 0 3.7300 -0.2400 0.0000 O 0 0 0 0 0 0 0.4200 1.6800 0.0000 O 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 0.2400 0.0000 N 0 0 0 0 0 0 -1.2400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0700 0.2400 0.0000 C 0 0 0 0 0 0 -2.9000 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9000 -1.2000 0.0000 C 0 0 0 0 0 0 -2.0700 -1.6800 0.0000 C 0 0 0 0 0 0 -1.2400 -1.2000 0.0000 C 0 0 0 0 0 0 -3.7300 -1.6800 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 8 2 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (8257) R721573 > (8257) C10H7BrN2O2S > (8257) 299.147857666016 > (8257) > (8257) 104 > (8257) A > (8257) 4 > (8257) MyriaScreenII > (8257) http://myriascreen.com/ > (8257) S1\C(C(NC1=O)=O)=C c1ccc(cc1)Br > (8257) 5-{[(4-bromophenyl)amino]methylene}-1,3-thiazolidine-2,4-dione > (8257) 4 > (8257) 4 > (8257) 0 > (8257) -3.0100371837616 > (8257) 0.437656491994858 > (8257) 2 > (8257) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -2.5900 1.1600 0.0000 C 0 0 0 0 0 0 -2.5900 0.2000 0.0000 C 0 0 0 0 0 0 -1.7500 -0.2800 0.0000 C 0 0 0 0 0 0 -0.9200 0.2000 0.0000 N 0 0 0 0 0 0 -0.9200 1.1600 0.0000 C 0 0 0 0 0 0 -0.0900 1.6400 0.0000 O 0 0 0 0 0 0 -0.0900 -0.2800 0.0000 O 0 0 0 0 0 0 0.7500 0.2000 0.0000 C 0 0 0 0 0 0 1.5800 -0.2800 0.0000 C 0 0 0 0 0 0 2.4200 0.2000 0.0000 S 0 0 0 0 0 0 3.2500 -0.2800 0.0000 C 0 0 0 0 0 0 4.0800 0.2000 0.0000 N 0 0 0 0 0 0 3.2500 -1.2500 0.0000 N 0 0 0 0 0 0 -1.7500 -1.2500 0.0000 O 0 0 0 0 0 0 -3.4200 -0.2800 0.0000 C 0 0 0 0 0 0 -4.2600 0.2000 0.0000 C 0 0 0 0 0 0 -4.2600 1.1600 0.0000 C 0 0 0 0 0 0 -3.4200 1.6400 0.0000 C 0 0 0 0 0 0 4.2600 -1.6400 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 3 14 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (8258) R723894 > (8258) C11H12BrN3O3S > (8258) 346.204711914063 > (8258) > (8258) 104 > (8258) B > (8258) 4 > (8258) MyriaScreenII > (8258) http://myriascreen.com/ > (8258) c12c(C(N(C2=O)OCCSC(N)=N)=O)cccc1.Br > (8258) [2-(1,3-dioxobenzo[c]azolin-2-yloxy)ethyl]thiocarboxamidine, bromide > (8258) 6 > (8258) 4 > (8258) 4 > (8258) -3.31939506530762 > (8258) 0.850807368755341 > (8258) 3 > (8258) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.9200 0.0000 0.0000 S 0 0 0 0 0 0 -3.7600 0.4800 0.0000 C 0 0 0 0 0 0 -3.7600 1.4500 0.0000 C 0 0 0 0 0 0 -2.0900 1.4500 0.0000 C 0 0 0 0 0 0 -2.0900 0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4100 0.0000 0.0000 N 0 0 0 0 0 0 1.2500 0.4800 0.0000 S 0 0 0 0 0 0 1.2500 1.4500 0.0000 O 0 0 0 0 0 0 1.2500 -0.4800 0.0000 O 0 0 0 0 0 0 2.0900 0.0000 0.0000 C 0 0 0 0 0 0 2.0900 -0.9700 0.0000 C 0 0 0 0 0 0 2.9200 -1.4500 0.0000 C 0 0 0 0 0 0 3.7600 -0.9700 0.0000 C 0 0 0 0 0 0 3.7600 0.0000 0.0000 C 0 0 0 0 0 0 2.9200 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 1.4500 0.0000 O 0 0 0 0 0 0 -1.2600 -0.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 19 2 0 7 8 1 0 7 18 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (8259) R723916 > (8259) C12H11NO4S2 > (8259) 297.355682373047 > (8259) > (8259) 104 > (8259) C > (8259) 4 > (8259) MyriaScreenII > (8259) http://myriascreen.com/ > (8259) s1cccc1C(C(NS(=O)(=O)c1ccccc1)O)=O > (8259) 2-hydroxy-2-[(phenylsulfonyl)amino]-1-(2-thienyl)ethan-1-one > (8259) 5 > (8259) 4 > (8259) 4 > (8259) -3.44560551643372 > (8259) 1.13536489009857 > (8259) 4 > (8259) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 -2.4900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.4900 -1.2000 0.0000 C 0 0 0 0 0 0 -1.6600 -1.6800 0.0000 C 0 0 0 0 0 0 -0.8300 -1.2000 0.0000 C 0 0 0 0 0 0 -0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6600 0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -0.2400 0.0000 C 0 0 0 0 0 0 0.8300 -1.2000 0.0000 C 0 0 0 0 0 0 0.0000 -1.6800 0.0000 S 0 0 0 0 0 0 1.6600 -1.6800 0.0000 N 0 0 0 0 0 0 2.4900 -1.2000 0.0000 C 0 0 0 0 0 0 2.4900 -0.2400 0.0000 N 0 0 0 0 0 0 1.6600 0.2400 0.0000 C 0 0 0 0 0 0 1.6600 1.2000 0.0000 N 0 0 0 0 0 0 0.8300 1.6800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 M END > (8260) R731919 > (8260) C10H12N4S > (8260) 220.298233032227 > (8260) > (8260) 104 > (8260) D > (8260) 4 > (8260) MyriaScreenII > (8260) http://myriascreen.com/ > (8260) C1CCc2c(C1)c1c(s2)ncnc1NN > (8260) 5,6,7,8-tetrahydrobenzo[b]thiopheno[2,3-d]pyrimidine-4-ylhydrazine > (8260) 4 > (8260) 4 > (8260) 0 > (8260) -3.47390866279602 > (8260) 2.29532837867737 > (8260) 0 > (8260) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 0.5800 -0.6900 0.0000 C 0 0 0 0 0 0 0.5700 0.3100 0.0000 C 0 0 0 0 0 0 1.4400 0.8100 0.0000 C 0 0 0 0 0 0 2.3100 0.3100 0.0000 C 0 0 0 0 0 0 2.3100 -0.6900 0.0000 C 0 0 0 0 0 0 1.4400 -1.1900 0.0000 C 0 0 0 0 0 0 3.1700 0.8100 0.0000 Cl 0 0 0 0 0 0 -0.2100 0.9300 0.0000 C 0 0 0 0 0 0 -1.1900 0.7000 0.0000 C 0 0 0 0 0 0 -1.6200 -0.2000 0.0000 C 0 0 0 0 0 0 -1.1800 -1.1000 0.0000 C 0 0 0 0 0 0 -0.2000 -1.3200 0.0000 S 0 0 0 0 0 0 -1.7400 -1.9300 0.0000 C 0 0 0 0 0 0 -2.7300 -1.8600 0.0000 C 0 0 0 0 0 0 -3.1700 -0.9600 0.0000 C 0 0 0 0 0 0 -2.6100 -0.1300 0.0000 C 0 0 0 0 0 0 -0.2100 1.9300 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 2 8 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 1 0 8 17 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (8261) R732699 > (8261) C14H12ClNS > (8261) 261.774719238281 > (8261) > (8261) 104 > (8261) E > (8261) 4 > (8261) MyriaScreenII > (8261) http://myriascreen.com/ > (8261) c12c(cc(cc1)Cl)C(Cc1c(S2)cccc1)N > (8261) 8-chloro-10H,11H-dibenzo[b,f]thiepin-10-ylamine > (8261) 1 > (8261) 4 > (8261) 0 > (8261) -4.48513078689575 > (8261) 4.76260375976563 > (8261) 0 > (8261) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -4.2000 -1.7000 0.0000 O 0 0 0 0 0 0 -5.0400 -1.2100 0.0000 C 0 0 0 0 0 0 -5.0400 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3600 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3700 -1.2100 0.0000 N 0 0 0 0 0 0 -2.5200 0.2400 0.0000 N 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 2.5200 0.2400 0.0000 C 0 0 0 0 0 0 3.3600 -0.2400 0.0000 C 0 0 0 0 0 0 4.2000 0.2400 0.0000 C 0 0 0 0 0 0 4.2000 1.2100 0.0000 C 0 0 0 0 0 0 3.3600 1.7000 0.0000 C 0 0 0 0 0 0 2.5200 1.2100 0.0000 C 0 0 0 0 0 0 5.0400 1.7000 0.0000 O 0 0 0 0 0 0 5.8800 1.2100 0.0000 C 0 0 0 0 0 0 5.0400 -0.2400 0.0000 O 0 0 0 0 0 0 5.8800 0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -1.2100 0.0000 O 0 0 0 0 0 0 -5.8800 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 23 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 22 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 20 21 1 0 M END > (8262) R732982 > (8262) C16H21N3O4 > (8262) 319.360565185547 > (8262) > (8262) 104 > (8262) F > (8262) 4 > (8262) MyriaScreenII > (8262) http://myriascreen.com/ > (8262) o1cc(c(n1)NC(CNCCc1cc(c(cc1)OC)OC)=O)C > (8262) 2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-(4-methylisoxazol-3-yl)acetamide > (8262) 7 > (8262) 4 > (8262) 7 > (8262) -3.62657380104065 > (8262) 1.17149198055267 > (8262) 4 > (8262) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 N 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 N 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 O 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 N 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 O 0 0 0 0 0 0 3.0300 1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 10 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 M END > (8263) R733342 > (8263) C10H15N3O4 > (8263) 241.246917724609 > (8263) > (8263) 104 > (8263) G > (8263) 4 > (8263) MyriaScreenII > (8263) http://myriascreen.com/ > (8263) c1(c(nc(n(c1=O)C)N)O)CCCCC(O)=O > (8263) 5-(2-amino-6-hydroxy-3-methyl-4-oxo-3-hydropyrimidin-5-yl)pentanoic acid > (8263) 7 > (8263) 4 > (8263) 7 > (8263) -2.76029920578003 > (8263) 0.268838405609131 > (8263) 4 > (8263) 4 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 N 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 N 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 2.2500 0.0000 N 0 0 0 0 0 0 2.1700 -0.7500 0.0000 N 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.7500 0.0000 N 0 0 0 0 0 0 3.0300 -2.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 O 0 0 0 0 0 0 -3.9000 0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 O 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 2 0 15 16 1 0 15 20 1 0 16 17 2 0 16 18 1 0 18 19 1 0 20 21 1 0 M END > (8264) R733466 > (8264) C14H19N5O2 > (8264) 289.337371826172 > (8264) > (8264) 104 > (8264) H > (8264) 4 > (8264) MyriaScreenII > (8264) http://myriascreen.com/ > (8264) c12c(nc(nc1N)N1CCNCC1)cc(c(c2)OC)OC > (8264) 6,7-dimethoxy-2-piperazinylquinazoline-4-ylamine > (8264) 7 > (8264) 4 > (8264) 2 > (8264) -3.23846697807312 > (8264) 7.37037286162376E-02 > (8264) 2 > (8264) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 N 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 N 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 O 0 0 0 0 0 0 -3.9000 0.5000 0.0000 N 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 O 0 0 0 0 0 0 3.0300 1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 10 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 M END > (8265) R733628 > (8265) C9H13N3O5 > (8265) 243.219436645508 > (8265) > (8265) 104 > (8265) A > (8265) 5 > (8265) MyriaScreenII > (8265) http://myriascreen.com/ > (8265) c1(c(nc(n(c1=O)N)O)O)CCCCC(O)=O > (8265) 5-(3-amino-2,6-dihydroxy-4-oxo-3-hydropyrimidin-5-yl)pentanoic acid > (8265) 8 > (8265) 4 > (8265) 8 > (8265) -2.00351190567017 > (8265) -1.64823412895203 > (8265) 5 > (8265) 5 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.4600 2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.5000 0.0000 N 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 -0.8700 1.5000 0.0000 O 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 18 1 0 7 19 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (8266) R733865 > (8266) C20H18N2O2 > (8266) 318.375213623047 > (8266) > (8266) 104 > (8266) B > (8266) 5 > (8266) MyriaScreenII > (8266) http://myriascreen.com/ > (8266) c1ccc(cc1)C(C(Nc1ccccc1N)=O)(O)c1ccccc1 > (8266) N-(2-aminophenyl)-2-hydroxy-2,2-diphenylacetamide > (8266) 4 > (8266) 4 > (8266) 2 > (8266) -4.66475677490234 > (8266) 4.82895040512085 > (8266) 2 > (8266) 4 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -4.6100 -0.7300 0.0000 N 0 0 0 0 0 0 -4.6100 -1.6900 0.0000 C 0 0 0 0 0 0 -3.7700 -2.1800 0.0000 N 0 0 0 0 0 0 -2.9300 -1.6900 0.0000 C 0 0 0 0 0 0 -2.9300 -0.7300 0.0000 C 0 0 0 0 0 0 -3.7700 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7700 0.7300 0.0000 S 0 0 0 0 0 0 -2.9300 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 0.7300 0.0000 C 0 0 0 0 0 0 0.4200 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 0.7300 0.0000 N 0 0 0 0 0 0 2.1000 1.2100 0.0000 C 0 0 0 0 0 0 2.9300 0.7300 0.0000 C 0 0 0 0 0 0 3.7700 1.2100 0.0000 C 0 0 0 0 0 0 4.6100 0.7300 0.0000 C 0 0 0 0 0 0 0.4200 2.1800 0.0000 O 0 0 0 0 0 0 -1.2600 -0.7300 0.0000 N 0 0 0 0 0 0 -1.2600 -1.6900 0.0000 C 0 0 0 0 0 0 -2.1000 -2.1800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 21 1 0 5 6 1 0 5 19 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 18 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 2 0 20 21 1 0 M END > (8267) R734101 > (8267) C14H21N5OS > (8267) 307.419830322266 > (8267) > (8267) 104 > (8267) C > (8267) 5 > (8267) MyriaScreenII > (8267) http://myriascreen.com/ > (8267) n1cnc2c(c1SCCCCC(NCCCC)=O)nc[nH]2 > (8267) N-butyl-5-purin-6-ylthiopentanamide > (8267) 6 > (8267) 4 > (8267) 9 > (8267) -3.68498849868774 > (8267) 1.08876097202301 > (8267) 1 > (8267) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 16 0 0 0 0 0 0 0 0999 V2000 -2.1700 -0.0700 0.0000 N 0 0 0 0 0 0 -2.1700 -1.0700 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5700 0.0000 N 0 0 0 0 0 0 -0.4300 -1.0700 0.0000 C 0 0 0 0 0 0 -0.4300 -0.0700 0.0000 C 0 0 0 0 0 0 -1.3000 0.4300 0.0000 C 0 0 0 0 0 0 -1.3000 1.4300 0.0000 N 0 0 0 0 0 0 0.4300 0.4300 0.0000 C 0 0 0 0 0 0 1.3000 -0.0700 0.0000 C 0 0 0 0 0 0 2.1700 0.4300 0.0000 C 0 0 0 0 0 0 2.1700 1.4300 0.0000 C 0 0 0 0 0 0 1.3000 1.9300 0.0000 C 0 0 0 0 0 0 0.4300 1.4300 0.0000 C 0 0 0 0 0 0 3.0300 1.9300 0.0000 N 0 0 0 0 0 0 -3.0300 -1.5700 0.0000 O 0 0 0 0 0 0 1.0400 -1.0300 0.0000 Cl 0 0 0 0 0 0 1.0200 -1.9300 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 M END > (8268) R734225 > (8268) C10H12Cl2N4O > (8268) 275.137054443359 > (8268) > (8268) 104 > (8268) D > (8268) 5 > (8268) MyriaScreenII > (8268) http://myriascreen.com/ > (8268) n1c(ncc(c1N)c1ccc(cc1)N)O.Cl.Cl > (8268) 4-amino-5-(4-aminophenyl)pyrimidin-2-ol, chloride, chloride > (8268) 5 > (8268) 4 > (8268) 1 > (8268) -3.3084020614624 > (8268) 1.58186507225037 > (8268) 1 > (8268) 5 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.9200 -0.7200 0.0000 N 0 0 0 0 0 0 -2.9200 -1.6800 0.0000 C 0 0 0 0 0 0 -2.0900 -2.1700 0.0000 N 0 0 0 0 0 0 -1.2500 -1.6800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.7200 0.0000 C 0 0 0 0 0 0 -2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 0.7200 0.0000 S 0 0 0 0 0 0 -1.2500 1.2000 0.0000 C 0 0 0 0 0 0 -0.4200 0.7200 0.0000 C 0 0 0 0 0 0 0.4200 1.2000 0.0000 C 0 0 0 0 0 0 1.2500 0.7200 0.0000 C 0 0 0 0 0 0 2.0900 1.2000 0.0000 C 0 0 0 0 0 0 2.9200 0.7200 0.0000 O 0 0 0 0 0 0 2.0900 2.1700 0.0000 O 0 0 0 0 0 0 0.4200 -0.7200 0.0000 N 0 0 0 0 0 0 0.4200 -1.6800 0.0000 C 0 0 0 0 0 0 -0.4200 -2.1700 0.0000 N 0 0 0 0 0 0 1.2500 -2.1700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 15 16 2 0 16 17 1 0 16 18 1 0 M END > (8269) R734322 > (8269) C10H12N4O3S > (8269) 268.296447753906 > (8269) > (8269) 104 > (8269) E > (8269) 5 > (8269) MyriaScreenII > (8269) http://myriascreen.com/ > (8269) n1cnc2c(c1SCCCCC(O)=O)nc([nH]2)O > (8269) 5-(8-hydroxypurin-6-ylthio)pentanoic acid > (8269) 7 > (8269) 4 > (8269) 8 > (8269) -2.65638566017151 > (8269) -0.609827995300293 > (8269) 3 > (8269) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.2500 -0.7200 0.0000 C 0 0 0 0 0 0 -1.2500 -1.6900 0.0000 C 0 0 0 0 0 0 -0.4200 -2.1700 0.0000 N 0 0 0 0 0 0 0.4200 -1.6900 0.0000 C 0 0 0 0 0 0 0.4200 -0.7200 0.0000 N 0 0 0 0 0 0 -2.0800 -2.1700 0.0000 N 0 0 0 0 0 0 -2.9200 -1.6900 0.0000 C 0 0 0 0 0 0 -2.9200 -0.7200 0.0000 N 0 0 0 0 0 0 -2.0800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0800 0.7200 0.0000 S 0 0 0 0 0 0 -1.2500 1.2000 0.0000 C 0 0 0 0 0 0 -0.4200 0.7200 0.0000 C 0 0 0 0 0 0 0.4200 1.2000 0.0000 C 0 0 0 0 0 0 1.2500 0.7200 0.0000 C 0 0 0 0 0 0 2.0800 1.2000 0.0000 S 0 0 0 0 0 0 2.9200 0.7200 0.0000 O 0 0 0 0 0 0 2.0800 2.1700 0.0000 O 0 0 0 0 0 0 2.0800 0.2400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 15 18 2 0 M END > (8270) R734454 > (8270) C9H12N4O3S2 > (8270) 288.351440429688 > (8270) > (8270) 104 > (8270) F > (8270) 5 > (8270) MyriaScreenII > (8270) http://myriascreen.com/ > (8270) c12c([nH]cn2)ncnc1SCCCCS(O)(=O)=O > (8270) 4-purin-6-ylthiobutanesulfonic acid > (8270) 7 > (8270) 4 > (8270) 7 > (8270) -3.00712752342224 > (8270) -0.104000307619572 > (8270) 3 > (8270) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.6700 -0.7200 0.0000 C 0 0 0 0 0 0 -1.6700 -1.6900 0.0000 C 0 0 0 0 0 0 -0.8300 -2.1700 0.0000 N 0 0 0 0 0 0 0.0000 -1.6900 0.0000 C 0 0 0 0 0 0 0.0000 -0.7200 0.0000 N 0 0 0 0 0 0 -2.5000 -2.1700 0.0000 N 0 0 0 0 0 0 -3.3400 -1.6900 0.0000 C 0 0 0 0 0 0 -3.3400 -0.7200 0.0000 N 0 0 0 0 0 0 -2.5000 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5000 0.7200 0.0000 S 0 0 0 0 0 0 -1.6700 1.2000 0.0000 C 0 0 0 0 0 0 -0.8300 0.7200 0.0000 C 0 0 0 0 0 0 0.0000 1.2000 0.0000 C 0 0 0 0 0 0 0.8300 0.7200 0.0000 C 0 0 0 0 0 0 1.6700 1.2000 0.0000 C 0 0 0 0 0 0 1.6700 2.1700 0.0000 O 0 0 0 0 0 0 2.5000 0.7200 0.0000 N 0 0 0 0 0 0 3.3400 1.2000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 M END > (8271) R734713 > (8271) C10H14N6OS > (8271) 266.326995849609 > (8271) > (8271) 104 > (8271) G > (8271) 5 > (8271) MyriaScreenII > (8271) http://myriascreen.com/ > (8271) c12c([nH]cn2)ncnc1SCCCCC(=O)NN > (8271) 5-purin-6-ylthiopentanohydrazide > (8271) 7 > (8271) 4 > (8271) 6 > (8271) -2.5565824508667 > (8271) -1.14007449150085 > (8271) 1 > (8271) 4 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.1000 -0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 C 0 0 0 0 0 0 -1.2600 -2.4200 0.0000 N 0 0 0 0 0 0 -0.4200 -1.9400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 -2.9400 -2.4200 0.0000 N 0 0 0 0 0 0 -3.7800 -1.9400 0.0000 C 0 0 0 0 0 0 -3.7800 -0.9700 0.0000 N 0 0 0 0 0 0 -2.9400 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9400 0.4800 0.0000 S 0 0 0 0 0 0 -2.1000 0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.9700 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 1.2600 1.9400 0.0000 O 0 0 0 0 0 0 2.1000 0.4800 0.0000 N 0 0 0 0 0 0 2.9400 0.9700 0.0000 C 0 0 0 0 0 0 3.7800 0.4800 0.0000 C 0 0 0 0 0 0 2.9400 1.9400 0.0000 C 0 0 0 0 0 0 3.7800 2.4200 0.0000 O 0 0 0 0 0 0 2.1000 2.4200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 2 0 M END > (8272) R734799 > (8272) C13H17N5O3S > (8272) 323.375885009766 > (8272) > (8272) 104 > (8272) H > (8272) 5 > (8272) MyriaScreenII > (8272) http://myriascreen.com/ > (8272) c12c([nH]cn2)ncnc1SCCCCC(=O)NC(C)C(O)=O > (8272) 2-(5-purin-6-ylthiopentanoylamino)propanoic acid > (8272) 8 > (8272) 4 > (8272) 9 > (8272) -3.17165064811707 > (8272) 0.180888414382935 > (8272) 3 > (8272) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.1000 -0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 -1.2600 -2.1800 0.0000 N 0 0 0 0 0 0 -0.4200 -1.7000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 -2.9400 -2.1800 0.0000 N 0 0 0 0 0 0 -3.7800 -1.7000 0.0000 C 0 0 0 0 0 0 -3.7800 -0.7300 0.0000 N 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 0.7300 0.0000 S 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 0.7300 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 2.1800 0.0000 O 0 0 0 0 0 0 2.1000 0.7300 0.0000 N 0 0 0 0 0 0 2.9400 1.2100 0.0000 C 0 0 0 0 0 0 3.7800 0.7300 0.0000 C 0 0 0 0 0 0 4.6200 1.2100 0.0000 O 0 0 0 0 0 0 3.7800 -0.2400 0.0000 O 0 0 0 0 0 0 -4.6200 -2.1800 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 2 0 7 8 1 0 7 22 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 M END > (8273) R734829 > (8273) C12H16N6O3S > (8273) 324.363677978516 > (8273) > (8273) 104 > (8273) A > (8273) 6 > (8273) MyriaScreenII > (8273) http://myriascreen.com/ > (8273) c12c([nH]cn2)nc(nc1SCCCCC(=O)NCC(=O)O)N > (8273) 2-[5-(2-aminopurin-6-ylthio)pentanoylamino]acetic acid > (8273) 9 > (8273) 4 > (8273) 9 > (8273) -2.54413938522339 > (8273) -1.6435364484787 > (8273) 3 > (8273) 5 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 -1.2200 0.0000 C 0 0 0 0 0 0 -1.6800 -1.7000 0.0000 N 0 0 0 0 0 0 -0.8400 -1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 -3.3700 -1.7000 0.0000 N 0 0 0 0 0 0 -4.2100 -1.2200 0.0000 C 0 0 0 0 0 0 -4.2100 -0.2400 0.0000 N 0 0 0 0 0 0 -3.3700 0.2400 0.0000 C 0 0 0 0 0 0 -3.3700 1.2200 0.0000 S 0 0 0 0 0 0 -2.5300 1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 1.7000 0.0000 C 0 0 0 0 0 0 0.0000 1.2200 0.0000 C 0 0 0 0 0 0 0.8400 1.7000 0.0000 N 0 0 0 0 0 0 1.6800 1.2200 0.0000 C 0 0 0 0 0 0 2.5300 1.7000 0.0000 O 0 0 0 0 0 0 1.6800 0.2400 0.0000 N 0 0 0 0 0 0 2.5300 -0.2400 0.0000 C 0 0 0 0 0 0 2.5300 -1.2200 0.0000 C 0 0 0 0 0 0 3.3700 -1.7000 0.0000 C 0 0 0 0 0 0 4.2100 -1.2200 0.0000 C 0 0 0 0 0 0 4.2100 -0.2400 0.0000 C 0 0 0 0 0 0 3.3700 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (8274) R734888 > (8274) C16H24N6OS > (8274) 348.472412109375 > (8274) > (8274) 104 > (8274) B > (8274) 6 > (8274) MyriaScreenII > (8274) http://myriascreen.com/ > (8274) c12c([nH]cn2)ncnc1SCCCCNC(=O)NC1CCCCC1 > (8274) (cyclohexylamino)-N-(4-purin-6-ylthiobutyl)carboxamide > (8274) 7 > (8274) 4 > (8274) 7 > (8274) -4.40305042266846 > (8274) 3.27291107177734 > (8274) 1 > (8274) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.4200 -0.7200 0.0000 C 0 0 0 0 0 0 -0.4200 -1.6800 0.0000 C 0 0 0 0 0 0 0.4200 -2.1600 0.0000 N 0 0 0 0 0 0 1.2500 -1.6800 0.0000 C 0 0 0 0 0 0 1.2500 -0.7200 0.0000 N 0 0 0 0 0 0 2.0800 -2.1600 0.0000 O 0 0 0 0 0 0 -1.2500 -2.1600 0.0000 N 0 0 0 0 0 0 -2.0800 -1.6800 0.0000 C 0 0 0 0 0 0 -2.0800 -0.7200 0.0000 N 0 0 0 0 0 0 -1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2500 0.7200 0.0000 S 0 0 0 0 0 0 -0.4200 1.2000 0.0000 C 0 0 0 0 0 0 0.4200 0.7200 0.0000 C 0 0 0 0 0 0 1.2500 1.2000 0.0000 C 0 0 0 0 0 0 1.2500 2.1600 0.0000 O 0 0 0 0 0 0 2.0800 0.7200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 M END > (8275) R734926 > (8275) C8H8N4O3S > (8275) 240.24267578125 > (8275) > (8275) 104 > (8275) C > (8275) 6 > (8275) MyriaScreenII > (8275) http://myriascreen.com/ > (8275) c12c([nH]c(n2)O)ncnc1SCCC(=O)O > (8275) 3-(8-hydroxypurin-6-ylthio)propanoic acid > (8275) 7 > (8275) 4 > (8275) 6 > (8275) -2.19836187362671 > (8275) -1.59107577800751 > (8275) 3 > (8275) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.9600 0.0000 C 0 0 0 0 0 0 0.0000 -1.9200 0.0000 C 0 0 0 0 0 0 0.8300 -2.4000 0.0000 N 0 0 0 0 0 0 1.6600 -1.9200 0.0000 C 0 0 0 0 0 0 1.6600 -0.9600 0.0000 N 0 0 0 0 0 0 -0.8300 -2.4000 0.0000 N 0 0 0 0 0 0 -1.6600 -1.9200 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 N 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 S 0 0 0 0 0 0 0.0000 0.9600 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 1.6600 0.9600 0.0000 C 0 0 0 0 0 0 0.0000 1.9200 0.0000 C 0 0 0 0 0 0 0.8300 2.4000 0.0000 O 0 0 0 0 0 0 -0.8300 2.4000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 14 16 2 0 M END > (8276) R735108 > (8276) C9H10N4O2S > (8276) 238.270156860352 > (8276) > (8276) 104 > (8276) D > (8276) 6 > (8276) MyriaScreenII > (8276) http://myriascreen.com/ > (8276) c12c([nH]cn2)ncnc1SC(CC)C(O)=O > (8276) 2-purin-6-ylthiobutanoic acid > (8276) 6 > (8276) 4 > (8276) 5 > (8276) -2.85674262046814 > (8276) 0.239478200674057 > (8276) 2 > (8276) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.9300 -0.9700 0.0000 C 0 0 0 0 0 0 -2.9300 -1.9400 0.0000 C 0 0 0 0 0 0 -3.7700 -2.4200 0.0000 N 0 0 0 0 0 0 -4.6100 -1.9400 0.0000 C 0 0 0 0 0 0 -4.6100 -0.9700 0.0000 N 0 0 0 0 0 0 -2.1000 -2.4200 0.0000 N 0 0 0 0 0 0 -1.2600 -1.9400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 N 0 0 0 0 0 0 -2.1000 -0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 0.4800 0.0000 S 0 0 0 0 0 0 -1.2600 0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 1.9400 0.0000 C 0 0 0 0 0 0 -0.4200 2.4200 0.0000 C 0 0 0 0 0 0 0.4200 1.9400 0.0000 C 0 0 0 0 0 0 1.2600 2.4200 0.0000 N 0 0 0 0 0 0 2.1000 1.9400 0.0000 C 0 0 0 0 0 0 2.9300 2.4200 0.0000 O 0 0 0 0 0 0 2.1000 0.9700 0.0000 C 0 0 0 0 0 0 0.4200 0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 O 0 0 0 0 0 0 1.2600 0.4800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 2 0 16 18 1 0 19 20 2 0 19 21 1 0 M END > (8277) R735124 > (8277) C12H15N5O3S > (8277) 309.348999023438 > (8277) > (8277) 104 > (8277) E > (8277) 6 > (8277) MyriaScreenII > (8277) http://myriascreen.com/ > (8277) c12c([nH]cn2)ncnc1SCCCC(NC(=O)C)C(=O)O > (8277) 2-(acetylamino)-5-purin-6-ylthiopentanoic acid > (8277) 8 > (8277) 4 > (8277) 8 > (8277) -2.77084612846375 > (8277) -0.902588307857513 > (8277) 3 > (8277) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 -2.5200 -1.9400 0.0000 C 0 0 0 0 0 0 -1.6800 -2.4300 0.0000 N 0 0 0 0 0 0 -0.8400 -1.9400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 N 0 0 0 0 0 0 -3.3700 -2.4300 0.0000 N 0 0 0 0 0 0 -4.2100 -1.9400 0.0000 C 0 0 0 0 0 0 -4.2100 -0.9700 0.0000 N 0 0 0 0 0 0 -3.3700 -0.4900 0.0000 C 0 0 0 0 0 0 -3.3700 0.4900 0.0000 S 0 0 0 0 0 0 -2.5200 0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 1.9400 0.0000 O 0 0 0 0 0 0 1.6800 0.4900 0.0000 N 0 0 0 0 0 0 2.5200 0.9700 0.0000 C 0 0 0 0 0 0 3.3700 0.4900 0.0000 C 0 0 0 0 0 0 4.2100 0.9700 0.0000 C 0 0 0 0 0 0 4.2100 1.9400 0.0000 C 0 0 0 0 0 0 3.3700 2.4300 0.0000 C 0 0 0 0 0 0 2.5200 1.9400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (8278) R735132 > (8278) C16H23N5OS > (8278) 333.457733154297 > (8278) > (8278) 104 > (8278) F > (8278) 6 > (8278) MyriaScreenII > (8278) http://myriascreen.com/ > (8278) c12c([nH]cn2)ncnc1SCCCCC(=O)NC1CCCCC1 > (8278) N-cyclohexyl-5-purin-6-ylthiopentanamide > (8278) 6 > (8278) 4 > (8278) 7 > (8278) -4.29296922683716 > (8278) 2.85208058357239 > (8278) 1 > (8278) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 -1.9300 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4200 0.0000 N 0 0 0 0 0 0 0.4200 -1.9300 0.0000 C 0 0 0 0 0 0 0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 -2.0900 -2.4200 0.0000 N 0 0 0 0 0 0 -2.9300 -1.9300 0.0000 C 0 0 0 0 0 0 -2.9300 -0.9700 0.0000 N 0 0 0 0 0 0 -2.0900 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 0.4800 0.0000 S 0 0 0 0 0 0 -1.2600 0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.9700 0.0000 C 0 0 0 0 0 0 1.2600 0.4800 0.0000 N 0 0 0 0 0 0 2.0900 0.9700 0.0000 C 0 0 0 0 0 0 2.9300 0.4800 0.0000 C 0 0 0 0 0 0 2.0900 1.9300 0.0000 C 0 0 0 0 0 0 2.9300 2.4200 0.0000 O 0 0 0 0 0 0 1.2600 2.4200 0.0000 O 0 0 0 0 0 0 0.4200 1.9300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 20 2 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 2 0 M END > (8279) R735248 > (8279) C11H13N5O3S > (8279) 295.322113037109 > (8279) > (8279) 104 > (8279) G > (8279) 6 > (8279) MyriaScreenII > (8279) http://myriascreen.com/ > (8279) c12c([nH]cn2)ncnc1SCCC(NC(C)C(O)=O)=O > (8279) 2-(3-purin-6-ylthiopropanoylamino)propanoic acid > (8279) 8 > (8279) 4 > (8279) 7 > (8279) -2.70995569229126 > (8279) -0.812957048416138 > (8279) 3 > (8279) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 O 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 C 0 0 0 0 0 0 5.2000 0.0000 0.0000 O 0 0 0 0 0 0 4.3300 1.5000 0.0000 O 0 0 0 0 0 0 0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 N 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.5000 0.0000 C 0 0 0 0 0 0 -5.2000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 16 17 1 0 17 18 1 0 17 20 2 0 18 19 1 0 M END > (8280) R735531 > (8280) C12H17N3O5 > (8280) 283.284210205078 > (8280) > (8280) 104 > (8280) H > (8280) 6 > (8280) MyriaScreenII > (8280) http://myriascreen.com/ > (8280) n1c(nc(c(c1O)CCCCC(O)=O)O)NC(CC)=O > (8280) 5-[4,6-dihydroxy-2-(propanoylamino)pyrimidin-5-yl]pentanoic acid > (8280) 8 > (8280) 4 > (8280) 8 > (8280) -2.8483555316925 > (8280) 0.261584281921387 > (8280) 5 > (8280) 4 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.7500 -0.3800 0.0000 C 0 0 0 0 0 0 0.1700 0.4300 0.0000 C 0 0 0 0 0 0 -0.7900 0.1200 0.0000 N 0 0 0 0 0 0 -0.8000 -0.8800 0.0000 C 0 0 0 0 0 0 0.1500 -1.1900 0.0000 S 0 0 0 0 0 0 -1.6100 -1.4600 0.0000 N 0 0 0 0 0 0 -2.5200 -1.0400 0.0000 C 0 0 0 0 0 0 -3.3300 -1.6100 0.0000 C 0 0 0 0 0 0 -4.2300 -1.2000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2000 0.0000 C 0 0 0 0 0 0 -3.5200 0.3800 0.0000 C 0 0 0 0 0 0 -2.6100 -0.0400 0.0000 C 0 0 0 0 0 0 -5.2400 0.2200 0.0000 C 0 0 0 0 0 0 0.4800 1.3700 0.0000 C 0 0 0 0 0 0 -0.1800 2.1300 0.0000 O 0 0 0 0 0 0 1.4600 1.5900 0.0000 N 0 0 0 0 0 0 1.7400 -0.3900 0.0000 N 0 0 0 0 0 0 2.2500 -1.2600 0.0000 C 0 0 0 0 0 0 1.7400 -2.1200 0.0000 O 0 0 0 0 0 0 3.2400 -1.2600 0.0000 C 0 0 0 0 0 0 3.7400 -2.1300 0.0000 C 0 0 0 0 0 0 4.7500 -2.1300 0.0000 C 0 0 0 0 0 0 5.2400 -1.2600 0.0000 C 0 0 0 0 0 0 4.7500 -0.3900 0.0000 C 0 0 0 0 0 0 3.7400 -0.3900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 14 15 2 0 14 16 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 20 25 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (8281) ST078532 > (8281) C18H22N4O2S > (8281) 358.464447021484 > (8281) > (8281) 104 > (8281) A > (8281) 7 > (8281) MyriaScreenII > (8281) http://myriascreen.com/ > (8281) c1(c(nc(s1)Nc1ccc(cc1)C)C(=O)N)NC(=O)C1CCCCC1 > (8281) 5-(cyclohexylcarbonylamino)-2-[(4-methylphenyl)amino]-1,3-thiazole-4-carboxami de > (8281) 6 > (8281) 4 > (8281) 2 > (8281) -4.33248090744019 > (8281) 3.37918066978455 > (8281) 2 > (8281) 4 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 0.9900 -0.3900 0.0000 C 0 0 0 0 0 0 0.4000 0.4200 0.0000 C 0 0 0 0 0 0 -0.5500 0.1200 0.0000 N 0 0 0 0 0 0 -0.5600 -0.8900 0.0000 C 0 0 0 0 0 0 0.3900 -1.1900 0.0000 S 0 0 0 0 0 0 -1.3800 -1.4600 0.0000 N 0 0 0 0 0 0 -2.2800 -1.0400 0.0000 C 0 0 0 0 0 0 -3.0900 -1.6200 0.0000 C 0 0 0 0 0 0 -4.0000 -1.2000 0.0000 C 0 0 0 0 0 0 -4.0900 -0.2000 0.0000 C 0 0 0 0 0 0 -3.2800 0.3700 0.0000 C 0 0 0 0 0 0 -2.3700 -0.0400 0.0000 C 0 0 0 0 0 0 -5.0000 0.2200 0.0000 C 0 0 0 0 0 0 0.7200 1.3700 0.0000 C 0 0 0 0 0 0 0.0600 2.1300 0.0000 O 0 0 0 0 0 0 1.7000 1.5800 0.0000 N 0 0 0 0 0 0 1.9800 -0.4000 0.0000 N 0 0 0 0 0 0 2.4800 -1.2600 0.0000 C 0 0 0 0 0 0 1.9800 -2.1300 0.0000 O 0 0 0 0 0 0 3.4800 -1.2600 0.0000 C 0 0 0 0 0 0 4.0000 -0.4000 0.0000 C 0 0 0 0 0 0 5.0000 -0.4100 0.0000 C 0 0 0 0 0 0 3.9800 -2.1100 0.0000 C 0 0 0 0 0 0 4.9900 -2.1100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 14 15 2 0 14 16 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 20 23 1 0 21 22 1 0 23 24 1 0 M END > (8282) ST078533 > (8282) C17H22N4O2S > (8282) 346.453430175781 > (8282) > (8282) 104 > (8282) B > (8282) 7 > (8282) MyriaScreenII > (8282) http://myriascreen.com/ > (8282) c1(c(nc(s1)Nc1ccc(cc1)C)C(=O)N)NC(=O)C(CC)CC > (8282) 5-(2-ethylbutanoylamino)-2-[(4-methylphenyl)amino]-1,3-thiazole-4-carboxamide > (8282) 6 > (8282) 4 > (8282) 4 > (8282) -4.198655128479 > (8282) 3.09150958061218 > (8282) 2 > (8282) 4 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 0.8400 -0.0600 0.0000 C 0 0 0 0 0 0 0.0800 0.6100 0.0000 C 0 0 0 0 0 0 -0.7800 0.1000 0.0000 N 0 0 0 0 0 0 -0.5600 -0.8900 0.0000 C 0 0 0 0 0 0 0.4400 -0.9700 0.0000 S 0 0 0 0 0 0 -1.2200 -1.6300 0.0000 N 0 0 0 0 0 0 -2.2000 -1.4300 0.0000 C 0 0 0 0 0 0 -2.8500 -2.1800 0.0000 C 0 0 0 0 0 0 -3.8300 -1.9800 0.0000 C 0 0 0 0 0 0 -4.1500 -1.0300 0.0000 C 0 0 0 0 0 0 -3.4900 -0.2800 0.0000 C 0 0 0 0 0 0 -2.5100 -0.4800 0.0000 C 0 0 0 0 0 0 -5.1300 -0.8300 0.0000 C 0 0 0 0 0 0 0.1700 1.6000 0.0000 C 0 0 0 0 0 0 -0.6400 2.1800 0.0000 O 0 0 0 0 0 0 1.0800 2.0200 0.0000 N 0 0 0 0 0 0 1.8000 0.1600 0.0000 N 0 0 0 0 0 0 2.4900 -0.5700 0.0000 C 0 0 0 0 0 0 2.2000 -1.5200 0.0000 O 0 0 0 0 0 0 3.4700 -0.3400 0.0000 C 0 0 0 0 0 0 4.1500 -1.0700 0.0000 C 0 0 0 0 0 0 3.8700 -2.0200 0.0000 C 0 0 0 0 0 0 5.1300 -0.8300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 14 15 2 0 14 16 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 M END > (8283) ST078535 > (8283) C16H20N4O2S > (8283) 332.426574707031 > (8283) > (8283) 104 > (8283) C > (8283) 7 > (8283) MyriaScreenII > (8283) http://myriascreen.com/ > (8283) c1(c(nc(s1)Nc1ccc(cc1)C)C(=O)N)NC(=O)CC(C)C > (8283) 5-(3-methylbutanoylamino)-2-[(4-methylphenyl)amino]-1,3-thiazole-4-carboxamide > (8283) 6 > (8283) 4 > (8283) 3 > (8283) -3.79278063774109 > (8283) 1.99097073078156 > (8283) 2 > (8283) 4 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 0.7200 -0.0600 0.0000 C 0 0 0 0 0 0 0.0300 0.6700 0.0000 C 0 0 0 0 0 0 -0.8800 0.2300 0.0000 N 0 0 0 0 0 0 -0.7400 -0.7700 0.0000 C 0 0 0 0 0 0 0.2400 -0.9400 0.0000 S 0 0 0 0 0 0 -1.4700 -1.4500 0.0000 N 0 0 0 0 0 0 -2.4200 -1.1600 0.0000 C 0 0 0 0 0 0 -3.1400 -1.8500 0.0000 C 0 0 0 0 0 0 -4.1000 -1.5700 0.0000 C 0 0 0 0 0 0 -4.3400 -0.5900 0.0000 C 0 0 0 0 0 0 -3.6100 0.1000 0.0000 C 0 0 0 0 0 0 -2.6500 -0.1900 0.0000 C 0 0 0 0 0 0 -5.3000 -0.3000 0.0000 C 0 0 0 0 0 0 0.2100 1.6500 0.0000 C 0 0 0 0 0 0 -0.5500 2.2900 0.0000 O 0 0 0 0 0 0 1.1500 1.9800 0.0000 N 0 0 0 0 0 0 1.7000 0.0700 0.0000 N 0 0 0 0 0 0 2.3200 -0.7200 0.0000 C 0 0 0 0 0 0 3.3100 -0.5800 0.0000 C 0 0 0 0 0 0 3.9300 -1.3700 0.0000 C 0 0 0 0 0 0 3.5500 -2.2900 0.0000 F 0 0 0 0 0 0 4.9200 -1.2300 0.0000 C 0 0 0 0 0 0 5.3000 -0.3000 0.0000 C 0 0 0 0 0 0 4.6800 0.4900 0.0000 C 0 0 0 0 0 0 3.6900 0.3500 0.0000 C 0 0 0 0 0 0 3.0700 1.1300 0.0000 F 0 0 0 0 0 0 1.9500 -1.6500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 14 15 2 0 14 16 1 0 17 18 1 0 18 19 1 0 18 27 2 0 19 20 1 0 19 25 2 0 20 21 1 0 20 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 M END > (8284) ST078539 > (8284) C18H14F2N4O2S > (8284) 388.397735595703 > (8284) > (8284) 104 > (8284) D > (8284) 7 > (8284) MyriaScreenII > (8284) http://myriascreen.com/ > (8284) c1(c(nc(s1)Nc1ccc(cc1)C)C(=O)N)NC(c1c(F)cccc1F)=O > (8284) 5-[(2,6-difluorophenyl)carbonylamino]-2-[(4-methylphenyl)amino]-1,3-thiazole-4 -carboxamide > (8284) 6 > (8284) 4 > (8284) 1 > (8284) -4.01312685012817 > (8284) 2.32000303268433 > (8284) 2 > (8284) 4 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 0 0 0 0 0 0999 V2000 -1.5100 0.0000 0.0000 C 0 0 0 0 0 0 -2.5100 0.0000 0.0000 C 0 0 0 0 0 0 -3.0100 0.8600 0.0000 N 0 0 0 0 0 0 -4.0000 0.8600 0.0000 C 0 0 0 0 0 0 -4.5100 1.7300 0.0000 C 0 0 0 0 0 0 -4.0000 2.6000 0.0000 C 0 0 0 0 0 0 -3.0100 2.5900 0.0000 C 0 0 0 0 0 0 -2.5100 1.7300 0.0000 C 0 0 0 0 0 0 -4.5100 3.4600 0.0000 C 0 0 0 0 0 0 -5.5000 3.4600 0.0000 C 0 0 0 0 0 0 -6.0000 2.5900 0.0000 C 0 0 0 0 0 0 -5.5000 1.7300 0.0000 C 0 0 0 0 0 0 -3.0000 -0.8700 0.0000 O 0 0 0 0 0 0 -1.0100 0.8800 0.0000 C 0 0 0 0 0 0 0.0000 0.8800 0.0000 C 0 0 0 0 0 0 0.5100 0.0100 0.0000 N 0 0 0 0 0 0 0.0000 -0.8600 0.0000 C 0 0 0 0 0 0 -1.0100 -0.8600 0.0000 C 0 0 0 0 0 0 -1.4900 -1.7300 0.0000 C 0 0 0 0 0 0 -0.9900 -2.5900 0.0000 C 0 0 0 0 0 0 0.0100 -2.5900 0.0000 C 0 0 0 0 0 0 0.5000 -1.7200 0.0000 C 0 0 0 0 0 0 1.5100 0.0100 0.0000 C 0 0 0 0 0 0 2.0000 -0.8600 0.0000 C 0 0 0 0 0 0 3.0000 -0.8600 0.0000 N 0 0 0 0 0 0 3.5000 -1.7200 0.0000 C 0 0 0 0 0 0 4.4900 -1.7300 0.0000 C 0 0 0 0 0 0 4.9900 -0.8500 0.0000 C 0 0 0 0 0 0 6.0000 -0.8500 0.0000 C 0 0 0 0 0 0 4.9900 -2.6000 0.0000 C 0 0 0 0 0 0 4.5000 -3.4600 0.0000 C 0 0 0 0 0 0 3.4900 -3.4600 0.0000 C 0 0 0 0 0 0 3.0000 -2.5900 0.0000 C 0 0 0 0 0 0 1.5100 -1.7200 0.0000 O 0 0 0 0 0 0 0.5000 1.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 18 1 0 2 3 1 0 2 13 2 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 2 0 5 12 1 0 6 7 1 0 6 9 1 0 7 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 15 16 1 0 15 35 2 0 16 17 1 0 16 23 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 1 0 24 25 1 0 24 34 2 0 25 26 1 0 26 27 2 0 26 33 1 0 27 28 1 0 27 30 1 0 28 29 1 0 30 31 2 0 31 32 1 0 32 33 2 0 M END > (8285) ST078703 > (8285) C29H27N3O3 > (8285) 465.551788330078 > (8285) > (8285) 104 > (8285) E > (8285) 7 > (8285) MyriaScreenII > (8285) http://myriascreen.com/ > (8285) c1(C(N2Cc3ccccc3CC2)=O)cc(=O)n(c2c1cccc2)CC(Nc1c(CC)cccc1)=O > (8285) N-(2-ethylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqui nolyl]acetamide > (8285) 6 > (8285) 3 > (8285) 4 > (8285) -6.03754711151123 > (8285) 6.03201770782471 > (8285) 3 > (8285) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -0.9900 1.2900 0.0000 N 0 0 0 0 0 0 -1.4900 2.1700 0.0000 C 0 0 0 0 0 0 -2.5000 2.1600 0.0000 C 0 0 0 0 0 0 -3.0100 1.2900 0.0000 C 0 0 0 0 0 0 -2.5000 0.4200 0.0000 C 0 0 0 0 0 0 -1.4900 0.4200 0.0000 C 0 0 0 0 0 0 -0.9900 -0.4300 0.0000 C 0 0 0 0 0 0 -1.4900 -1.3000 0.0000 C 0 0 0 0 0 0 -2.4900 -1.3000 0.0000 C 0 0 0 0 0 0 -2.9900 -0.4400 0.0000 C 0 0 0 0 0 0 -4.0100 1.2900 0.0000 C 0 0 0 0 0 0 -4.5000 0.4200 0.0000 O 0 0 0 0 0 0 -4.5000 2.1500 0.0000 N 0 0 0 0 0 0 -4.0100 3.0200 0.0000 C 0 0 0 0 0 0 -1.0000 3.0300 0.0000 O 0 0 0 0 0 0 0.0100 1.2900 0.0000 C 0 0 0 0 0 0 0.5100 0.4300 0.0000 C 0 0 0 0 0 0 1.5000 0.4300 0.0000 N 0 0 0 0 0 0 2.0000 -0.4300 0.0000 C 0 0 0 0 0 0 2.9900 -0.4400 0.0000 C 0 0 0 0 0 0 3.5000 -1.3100 0.0000 C 0 0 0 0 0 0 3.0000 -2.1700 0.0000 C 0 0 0 0 0 0 2.0000 -2.1700 0.0000 C 0 0 0 0 0 0 1.5000 -1.3000 0.0000 C 0 0 0 0 0 0 3.5000 -3.0300 0.0000 C 0 0 0 0 0 0 4.5000 -1.3200 0.0000 F 0 0 0 0 0 0 0.0100 -0.4300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 16 1 0 2 3 1 0 2 15 2 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 2 0 11 13 1 0 13 14 1 0 16 17 1 0 17 18 1 0 17 27 2 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 22 25 1 0 23 24 2 0 M END > (8286) ST078714 > (8286) C20H18FN3O3 > (8286) 367.379730224609 > (8286) > (8286) 104 > (8286) F > (8286) 7 > (8286) MyriaScreenII > (8286) http://myriascreen.com/ > (8286) n1(c(cc(c2c1cccc2)C(=O)NC)=O)CC(Nc1cc(F)c(cc1)C)=O > (8286) N-(3-fluoro-4-methylphenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetam ide > (8286) 6 > (8286) 4 > (8286) 3 > (8286) -4.37053203582764 > (8286) 2.8171534538269 > (8286) 3 > (8286) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 1.0900 -4.7100 0.0000 C 0 0 0 0 0 0 1.7400 -3.9400 0.0000 C 0 0 0 0 0 0 1.4000 -3.0000 0.0000 C 0 0 0 0 0 0 0.4200 -2.8300 0.0000 C 0 0 0 0 0 0 -0.2300 -3.6000 0.0000 C 0 0 0 0 0 0 0.1100 -4.5300 0.0000 C 0 0 0 0 0 0 -1.1600 -3.2200 0.0000 C 0 0 0 0 0 0 -1.0800 -2.2200 0.0000 C 0 0 0 0 0 0 -0.1100 -1.9800 0.0000 N 0 0 0 0 0 0 0.2600 -1.0600 0.0000 C 0 0 0 0 0 0 1.1400 -0.5900 0.0000 C 0 0 0 0 0 0 1.9900 -1.1200 0.0000 C 0 0 0 0 0 0 2.8700 -0.6600 0.0000 C 0 0 0 0 0 0 2.9100 0.3400 0.0000 C 0 0 0 0 0 0 2.0600 0.8700 0.0000 C 0 0 0 0 0 0 1.1800 0.4000 0.0000 C 0 0 0 0 0 0 3.7900 0.8100 0.0000 N 0 0 0 0 0 0 3.8300 1.8100 0.0000 O 0 0 0 0 0 0 4.6400 0.2800 0.0000 O 0 0 0 0 0 0 -1.3600 -1.9900 0.0000 O 0 0 0 0 0 0 -1.3300 -4.2200 0.0000 C 0 0 0 0 0 0 -2.2800 -4.5600 0.0000 C 0 0 0 0 0 0 -2.4500 -5.5500 0.0000 C 0 0 0 0 0 0 -1.6800 -6.2000 0.0000 C 0 0 0 0 0 0 -0.7300 -5.8500 0.0000 C 0 0 0 0 0 0 -0.5600 -4.8600 0.0000 C 0 0 0 0 0 0 -1.8500 -7.1800 0.0000 O 0 0 0 0 0 0 -2.1400 -3.0600 0.0000 C 0 0 0 0 0 0 -2.4800 -2.1200 0.0000 C 0 0 0 0 0 0 -3.4700 -1.9600 0.0000 C 0 0 0 0 0 0 -4.1000 -2.7300 0.0000 C 0 0 0 0 0 0 -3.7500 -3.6600 0.0000 C 0 0 0 0 0 0 -2.7700 -3.8200 0.0000 C 0 0 0 0 0 0 -5.0900 -2.5600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 21 1 0 7 28 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 2 0 17 19 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 28 29 2 0 28 33 1 0 29 30 1 0 30 31 2 0 31 32 1 0 31 34 1 0 32 33 2 0 M CHG 2 17 1 19 -1 M END > (8287) ST078717 > (8287) C27H20N2O5 > (8287) 452.466278076172 > (8287) > (8287) 104 > (8287) G > (8287) 7 > (8287) MyriaScreenII > (8287) http://myriascreen.com/ > (8287) c1cc2C(C(N(c2cc1)Cc1ccc(cc1)[N+](=O)[O-])=O)(c1ccc(O)cc1)c1ccc(cc1)O > (8287) 3,3-bis(4-hydroxyphenyl)-1-[(4-nitrophenyl)methyl]indolin-2-one > (8287) 7 > (8287) 3 > (8287) 3 > (8287) -5.82386350631714 > (8287) 6.64521455764771 > (8287) 5 > (8287) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.7600 0.0000 C 0 0 0 0 0 0 0.4300 2.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.7500 0.0000 O 0 0 0 0 0 0 3.0300 0.7500 0.0000 N 0 0 0 0 0 0 3.8900 0.2500 0.0000 C 0 0 0 0 0 0 4.7600 0.7500 0.0000 C 0 0 0 0 0 0 4.7600 1.7500 0.0000 C 0 0 0 0 0 0 3.8900 2.2500 0.0000 C 0 0 0 0 0 0 3.0200 1.7500 0.0000 C 0 0 0 0 0 0 3.8900 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 2.2500 0.0000 N 0 0 0 0 0 0 -2.1600 1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 2.2500 0.0000 C 0 0 0 0 0 0 -3.8900 1.7500 0.0000 C 0 0 0 0 0 0 -4.7600 2.2500 0.0000 O 0 0 0 0 0 0 -3.8900 0.7500 0.0000 C 0 0 0 0 0 0 -4.7600 0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -0.7500 0.0000 C 0 0 0 0 0 0 -3.8900 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0200 -0.7400 0.0000 C 0 0 0 0 0 0 -3.0200 0.2600 0.0000 C 0 0 0 0 0 0 -3.8900 -2.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 M END > (8288) ST078729 > (8288) C23H28N2O2 > (8288) 364.487609863281 > (8288) > (8288) 104 > (8288) H > (8288) 7 > (8288) MyriaScreenII > (8288) http://myriascreen.com/ > (8288) c1(ccc(C(=O)N2C(CCCC2)C)cc1)NCCC(=O)c1ccc(cc1)C > (8288) 1-(4-methylphenyl)-3-({4-[(2-methylpiperidyl)carbonyl]phenyl}amino)propan-1-on e > (8288) 4 > (8288) 4 > (8288) 3 > (8288) -5.43688106536865 > (8288) 5.48936796188354 > (8288) 2 > (8288) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8600 2.0100 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 O 0 0 0 0 0 0 2.6000 1.0000 0.0000 N 0 0 0 0 0 0 3.4600 0.5100 0.0000 C 0 0 0 0 0 0 4.3300 1.0100 0.0000 C 0 0 0 0 0 0 5.1900 0.5000 0.0000 C 0 0 0 0 0 0 6.0600 1.0000 0.0000 C 0 0 0 0 0 0 6.0600 2.0000 0.0000 C 0 0 0 0 0 0 5.1800 2.5000 0.0000 C 0 0 0 0 0 0 4.3200 2.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.4900 0.0000 C 0 0 0 0 0 0 -1.7300 2.5000 0.0000 N 0 0 0 0 0 0 -2.6000 2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 2.5000 0.0000 C 0 0 0 0 0 0 -4.3300 2.0000 0.0000 C 0 0 0 0 0 0 -5.1900 2.5000 0.0000 O 0 0 0 0 0 0 -4.3300 1.0000 0.0000 C 0 0 0 0 0 0 -5.1900 0.5000 0.0000 C 0 0 0 0 0 0 -5.1900 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3200 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4500 -0.4900 0.0000 C 0 0 0 0 0 0 -3.4600 0.5100 0.0000 C 0 0 0 0 0 0 -4.3200 -2.0000 0.0000 C 0 0 0 0 0 0 -5.1800 -2.5000 0.0000 C 0 0 0 0 0 0 -6.0600 -2.0000 0.0000 C 0 0 0 0 0 0 -6.0600 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 17 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 1 0 25 32 2 0 26 27 1 0 26 29 2 0 27 28 2 0 29 30 1 0 30 31 2 0 31 32 1 0 M END > (8289) ST078730 > (8289) C28H26N2O2 > (8289) 422.526733398438 > (8289) > (8289) 104 > (8289) A > (8289) 8 > (8289) MyriaScreenII > (8289) http://myriascreen.com/ > (8289) c1(NCCC(=O)c2cc3c(cc2)cccc3)ccc(C(=O)NC(c2ccccc2)C)cc1 > (8289) {4-[(3-(2-naphthyl)-3-oxopropyl)amino]phenyl}-N-(phenylethyl)carboxamide > (8289) 4 > (8289) 3 > (8289) 5 > (8289) -6.07539796829224 > (8289) 6.76623106002808 > (8289) 2 > (8289) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8600 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 0.8600 2.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 O 0 0 0 0 0 0 3.4600 1.0000 0.0000 N 0 0 0 0 0 0 4.3300 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.5000 0.0000 N 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 2.5000 0.0000 C 0 0 0 0 0 0 -3.4600 2.0000 0.0000 C 0 0 0 0 0 0 -4.3300 2.4900 0.0000 O 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.5900 -0.5000 0.0000 C 0 0 0 0 0 0 -2.5900 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -2.0000 0.0000 O 0 0 0 0 0 0 -2.5900 -2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 9 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 M END > (8290) ST078731 > (8290) C19H22N2O3 > (8290) 326.395355224609 > (8290) > (8290) 104 > (8290) B > (8290) 8 > (8290) MyriaScreenII > (8290) http://myriascreen.com/ > (8290) c1(ccc(cc1)C(=O)N(C)C)NCCC(=O)c1ccc(cc1)OC > (8290) (4-{[3-(4-methoxyphenyl)-3-oxopropyl]amino}phenyl)-N,N-dimethylcarboxamide > (8290) 5 > (8290) 4 > (8290) 3 > (8290) -4.34433364868164 > (8290) 2.69750833511353 > (8290) 3 > (8290) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -2.1600 3.2400 0.0000 C 0 0 0 0 0 0 -3.0200 2.7400 0.0000 C 0 0 0 0 0 0 -3.8900 3.2300 0.0000 C 0 0 0 0 0 0 -3.8900 4.2400 0.0000 C 0 0 0 0 0 0 -3.0300 4.7400 0.0000 C 0 0 0 0 0 0 -2.1600 4.2400 0.0000 C 0 0 0 0 0 0 -4.7600 4.7400 0.0000 C 0 0 0 0 0 0 -5.6300 4.2300 0.0000 C 0 0 0 0 0 0 -5.6200 3.2200 0.0000 C 0 0 0 0 0 0 -4.7500 2.7300 0.0000 C 0 0 0 0 0 0 -1.3000 2.7400 0.0000 C 0 0 0 0 0 0 -0.4300 3.2400 0.0000 O 0 0 0 0 0 0 -1.3000 1.7400 0.0000 C 0 0 0 0 0 0 -0.4300 1.2400 0.0000 C 0 0 0 0 0 0 -0.4300 0.2400 0.0000 N 0 0 0 0 0 0 0.4300 -0.2600 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 2.1600 -1.2600 0.0000 C 0 0 0 0 0 0 3.0300 -1.7600 0.0000 O 0 0 0 0 0 0 3.0300 -2.7500 0.0000 C 0 0 0 0 0 0 3.9000 -3.2500 0.0000 C 0 0 0 0 0 0 4.7600 -2.7500 0.0000 C 0 0 0 0 0 0 5.6200 -3.2400 0.0000 C 0 0 0 0 0 0 5.6300 -4.2400 0.0000 C 0 0 0 0 0 0 4.7600 -4.7400 0.0000 C 0 0 0 0 0 0 3.9000 -4.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7600 0.0000 C 0 0 0 0 0 0 0.4300 -1.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 11 1 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 29 2 0 17 18 2 0 18 19 1 0 19 20 1 0 19 28 2 0 20 21 1 0 21 22 1 0 22 23 1 0 22 27 2 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 28 29 1 0 M END > (8291) ST078735 > (8291) C26H23NO2 > (8291) 381.474151611328 > (8291) > (8291) 104 > (8291) C > (8291) 8 > (8291) MyriaScreenII > (8291) http://myriascreen.com/ > (8291) c1(cc2c(cccc2)cc1)C(=O)CCNc1ccc(OCc2ccccc2)cc1 > (8291) 1-(2-naphthyl)-3-{[4-(phenylmethoxy)phenyl]amino}propan-1-one > (8291) 3 > (8291) 3 > (8291) 5 > (8291) -5.97289657592773 > (8291) 6.84591102600098 > (8291) 2 > (8291) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -2.3600 2.9600 0.0000 C 0 0 0 0 0 0 -3.2700 2.5600 0.0000 O 0 0 0 0 0 0 -3.9400 3.3000 0.0000 C 0 0 0 0 0 0 -3.4400 4.1600 0.0000 C 0 0 0 0 0 0 -2.4600 3.9600 0.0000 C 0 0 0 0 0 0 -3.9400 5.0300 0.0000 C 0 0 0 0 0 0 -4.9500 5.0300 0.0000 C 0 0 0 0 0 0 -5.4400 4.1500 0.0000 C 0 0 0 0 0 0 -4.9300 3.2900 0.0000 C 0 0 0 0 0 0 -1.4900 2.4600 0.0000 C 0 0 0 0 0 0 -0.6300 2.9700 0.0000 O 0 0 0 0 0 0 -1.4900 1.4600 0.0000 C 0 0 0 0 0 0 -0.6200 0.9600 0.0000 C 0 0 0 0 0 0 -0.6200 -0.0400 0.0000 N 0 0 0 0 0 0 0.2400 -0.5300 0.0000 C 0 0 0 0 0 0 0.2400 -1.5400 0.0000 C 0 0 0 0 0 0 1.1100 -2.0400 0.0000 C 0 0 0 0 0 0 1.9700 -1.5400 0.0000 C 0 0 0 0 0 0 2.8400 -2.0400 0.0000 O 0 0 0 0 0 0 2.8400 -3.0400 0.0000 C 0 0 0 0 0 0 3.7100 -3.5300 0.0000 C 0 0 0 0 0 0 3.7100 -4.5300 0.0000 C 0 0 0 0 0 0 4.5800 -5.0300 0.0000 C 0 0 0 0 0 0 5.4400 -4.5300 0.0000 C 0 0 0 0 0 0 5.4300 -3.5200 0.0000 C 0 0 0 0 0 0 4.5700 -3.0300 0.0000 C 0 0 0 0 0 0 1.9700 -0.5300 0.0000 C 0 0 0 0 0 0 1.1100 -0.0300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 10 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 28 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 27 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 27 28 2 0 M END > (8292) ST078736 > (8292) C24H21NO3 > (8292) 371.435668945313 > (8292) > (8292) 104 > (8292) D > (8292) 8 > (8292) MyriaScreenII > (8292) http://myriascreen.com/ > (8292) c1(oc2ccccc2c1)C(=O)CCNc1ccc(OCc2ccccc2)cc1 > (8292) 1-benzo[d]furan-2-yl-3-{[4-(phenylmethoxy)phenyl]amino}propan-1-one > (8292) 4 > (8292) 3 > (8292) 5 > (8292) -5.73404884338379 > (8292) 6.50520849227905 > (8292) 3 > (8292) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -0.3800 -1.7600 0.0000 N 0 0 0 0 0 0 0.2100 -0.9500 0.0000 C 0 0 0 0 0 0 -0.3800 -0.1400 0.0000 C 0 0 0 0 0 0 -1.3300 -0.4500 0.0000 C 0 0 0 0 0 0 -1.3300 -1.4500 0.0000 C 0 0 0 0 0 0 -2.2000 -1.9500 0.0000 C 0 0 0 0 0 0 -3.0600 -1.4500 0.0000 C 0 0 0 0 0 0 -3.0600 -0.4500 0.0000 C 0 0 0 0 0 0 -2.2000 0.0500 0.0000 C 0 0 0 0 0 0 0.1200 0.7300 0.0000 C 0 0 0 0 0 0 1.0800 1.0000 0.0000 C 0 0 0 0 0 0 1.3300 1.9700 0.0000 C 0 0 0 0 0 0 2.3000 2.2300 0.0000 C 0 0 0 0 0 0 2.5500 3.2000 0.0000 C 0 0 0 0 0 0 1.8400 3.9000 0.0000 C 0 0 0 0 0 0 0.8700 3.6300 0.0000 C 0 0 0 0 0 0 0.6200 2.6700 0.0000 C 0 0 0 0 0 0 2.0900 4.8700 0.0000 C 0 0 0 0 0 0 3.0600 5.1400 0.0000 C 0 0 0 0 0 0 1.7900 0.2900 0.0000 O 0 0 0 0 0 0 -0.8800 0.7300 0.0000 O 0 0 0 0 0 0 1.2200 -0.9500 0.0000 O 0 0 0 0 0 0 -0.0700 -2.7200 0.0000 C 0 0 0 0 0 0 -0.7400 -3.4500 0.0000 C 0 0 0 0 0 0 -0.4300 -4.3900 0.0000 C 0 0 0 0 0 0 0.5400 -4.6100 0.0000 Cl 0 0 0 0 0 0 -1.1000 -5.1400 0.0000 C 0 0 0 0 0 0 -2.0800 -4.9200 0.0000 C 0 0 0 0 0 0 -2.3800 -3.9700 0.0000 C 0 0 0 0 0 0 -1.7200 -3.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 23 1 0 2 3 1 0 2 22 2 0 3 4 1 0 3 10 1 0 3 21 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 11 20 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 23 24 1 0 24 25 1 0 24 30 2 0 25 26 1 0 25 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 M END > (8293) ST078741 > (8293) C25H22ClNO3 > (8293) 419.907318115234 > (8293) > (8293) 104 > (8293) E > (8293) 8 > (8293) MyriaScreenII > (8293) http://myriascreen.com/ > (8293) N1(C(C(CC(c2ccc(cc2)CC)=O)(O)c2c1cccc2)=O)Cc1c(Cl)cccc1 > (8293) 1-[(2-chlorophenyl)methyl]-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindolin-2 -one > (8293) 4 > (8293) 4 > (8293) 5 > (8293) -5.63419675827026 > (8293) 5.72471570968628 > (8293) 3 > (8293) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 34 0 0 0 0 0 0 0 0999 V2000 -6.0500 -2.5300 0.0000 C 0 0 0 0 0 0 -5.1800 -2.0300 0.0000 C 0 0 0 0 0 0 -5.1800 -1.0300 0.0000 C 0 0 0 0 0 0 -4.3200 -0.5200 0.0000 N 0 0 0 0 0 0 -3.4500 -1.0200 0.0000 C 0 0 0 0 0 0 -2.5800 -0.5200 0.0000 C 0 0 0 0 0 0 -1.7100 -1.0100 0.0000 C 0 0 0 0 0 0 -0.8500 -0.5100 0.0000 C 0 0 0 0 0 0 0.0100 -1.0100 0.0000 C 0 0 0 0 0 0 0.8800 -0.5100 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 O 0 0 0 0 0 0 2.6000 0.5100 0.0000 C 0 0 0 0 0 0 3.4700 1.0100 0.0000 C 0 0 0 0 0 0 4.3400 0.5200 0.0000 N 0 0 0 0 0 0 5.1900 1.0300 0.0000 C 0 0 0 0 0 0 5.1800 2.0200 0.0000 C 0 0 0 0 0 0 6.0400 2.5300 0.0000 C 0 0 0 0 0 0 6.9200 2.0400 0.0000 C 0 0 0 0 0 0 6.9300 1.0400 0.0000 C 0 0 0 0 0 0 6.0600 0.5300 0.0000 C 0 0 0 0 0 0 7.7800 2.5500 0.0000 C 0 0 0 0 0 0 6.0300 3.5300 0.0000 Cl 0 0 0 0 0 0 0.0000 0.9900 0.0000 C 0 0 0 0 0 0 -0.8600 0.4900 0.0000 C 0 0 0 0 0 0 -1.7100 -2.0100 0.0000 O 0 0 0 0 0 0 -6.0500 -0.5300 0.0000 C 0 0 0 0 0 0 -6.9100 -1.0300 0.0000 C 0 0 0 0 0 0 -6.9100 -2.0300 0.0000 C 0 0 0 0 0 0 -7.7800 -2.5300 0.0000 C 0 0 0 0 0 0 -6.0500 -3.5300 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 30 1 0 1 32 1 0 2 3 1 0 3 4 1 0 3 28 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 27 2 0 8 9 2 0 8 26 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 25 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 19 24 1 0 20 21 2 0 20 23 1 0 21 22 1 0 25 26 2 0 28 29 1 0 29 30 2 0 30 31 1 0 M END > (8294) ST078745 > (8294) C26H26Cl2N2O2 > (8294) 469.410125732422 > (8294) > (8294) 104 > (8294) F > (8294) 8 > (8294) MyriaScreenII > (8294) http://myriascreen.com/ > (8294) c1(cc(NCCC(c2ccc(C(=O)CCNc3cc(c(C)cc3)Cl)cc2)=O)ccc1C)Cl > (8294) 3-[(3-chloro-4-methylphenyl)amino]-1-(4-{3-[(3-chloro-4-methylphenyl)amino]pro panoyl}phenyl)propan-1-one > (8294) 4 > (8294) 3 > (8294) 6 > (8294) -6.22219848632813 > (8294) 7.09673929214478 > (8294) 2 > (8294) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 34 0 0 0 0 0 0 0 0999 V2000 -0.8700 5.0000 0.0000 C 0 0 0 0 0 0 -1.7400 4.5000 0.0000 C 0 0 0 0 0 0 -1.7400 3.4900 0.0000 C 0 0 0 0 0 0 -0.8700 2.9900 0.0000 C 0 0 0 0 0 0 0.0000 3.4900 0.0000 C 0 0 0 0 0 0 0.0000 4.5000 0.0000 C 0 0 0 0 0 0 0.8600 2.9900 0.0000 N 0 0 0 0 0 0 0.8600 1.9900 0.0000 C 0 0 0 0 0 0 1.7300 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -0.0100 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8600 0.0000 0.0000 C 0 0 0 0 0 0 -0.8600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7200 -1.5100 0.0000 C 0 0 0 0 0 0 -2.5900 -1.0100 0.0000 O 0 0 0 0 0 0 -1.7200 -2.5100 0.0000 C 0 0 0 0 0 0 -2.5900 -3.0100 0.0000 C 0 0 0 0 0 0 -2.5800 -4.0100 0.0000 N 0 0 0 0 0 0 -1.7200 -4.5100 0.0000 C 0 0 0 0 0 0 -0.8600 -4.0100 0.0000 C 0 0 0 0 0 0 0.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0.0000 -5.5000 0.0000 C 0 0 0 0 0 0 -0.8600 -6.0000 0.0000 C 0 0 0 0 0 0 -1.7200 -5.5100 0.0000 C 0 0 0 0 0 0 0.8700 -6.0000 0.0000 C 0 0 0 0 0 0 0.8600 -4.0000 0.0000 C 0 0 0 0 0 0 0.0200 -1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 -2.6000 5.0000 0.0000 C 0 0 0 0 0 0 -0.8800 6.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 32 1 0 2 3 2 0 2 31 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 30 2 0 11 12 2 0 11 29 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 28 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 22 27 1 0 23 24 2 0 23 26 1 0 24 25 1 0 28 29 2 0 M END > (8295) ST078746 > (8295) C28H32N2O2 > (8295) 428.574371337891 > (8295) > (8295) 104 > (8295) G > (8295) 8 > (8295) MyriaScreenII > (8295) http://myriascreen.com/ > (8295) c1(c(ccc(c1)NCCC(c1ccc(C(=O)CCNc2cc(c(C)cc2)C)cc1)=O)C)C > (8295) 3-[(3,4-dimethylphenyl)amino]-1-(4-{3-[(3,4-dimethylphenyl)amino]propanoyl}phe nyl)propan-1-one > (8295) 4 > (8295) 3 > (8295) 6 > (8295) -6.24851655960083 > (8295) 7.18838739395142 > (8295) 2 > (8295) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -1.0900 0.7100 0.0000 C 0 0 0 0 0 0 -1.1000 -0.2400 0.0000 C 0 0 0 0 0 0 -1.9000 -0.7200 0.0000 N 0 0 0 0 0 0 -2.7200 -0.2500 0.0000 C 0 0 0 0 0 0 -2.7200 0.7100 0.0000 C 0 0 0 0 0 0 -3.5600 1.1600 0.0000 C 0 0 0 0 0 0 -4.3700 0.7100 0.0000 C 0 0 0 0 0 0 -4.3700 -0.2500 0.0000 C 0 0 0 0 0 0 -3.5500 -0.7300 0.0000 C 0 0 0 0 0 0 -1.8800 -1.6700 0.0000 C 0 0 0 0 0 0 -1.0300 -2.1400 0.0000 O 0 0 0 0 0 0 -2.7000 -2.1700 0.0000 C 0 0 0 0 0 0 -0.2700 -0.7000 0.0000 O 0 0 0 0 0 0 0.5500 0.7400 0.0000 N 0 0 0 0 0 0 1.5100 0.7400 0.0000 C 0 0 0 0 0 0 1.9700 -0.0900 0.0000 C 0 0 0 0 0 0 2.9300 -0.0900 0.0000 C 0 0 0 0 0 0 3.4100 0.7300 0.0000 C 0 0 0 0 0 0 2.9200 1.5600 0.0000 C 0 0 0 0 0 0 1.9700 1.5500 0.0000 C 0 0 0 0 0 0 4.3700 0.7300 0.0000 C 0 0 0 0 0 0 3.4100 -0.9300 0.0000 C 0 0 0 0 0 0 0.5600 1.6900 0.0000 C 0 0 0 0 0 0 -0.2700 2.1500 0.0000 C 0 0 0 0 0 0 -1.0900 1.6700 0.0000 S 0 0 0 0 0 0 0.8500 1.8600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 1 25 1 0 2 3 1 0 2 13 2 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 2 0 10 12 1 0 14 15 1 0 14 23 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 21 1 0 19 20 2 0 23 24 1 0 23 26 2 0 24 25 1 0 M END > (8296) ST078767 > (8296) C20H18N2O3S > (8296) 366.440612792969 > (8296) > (8296) 104 > (8296) H > (8296) 8 > (8296) MyriaScreenII > (8296) http://myriascreen.com/ > (8296) N1(C(C2(N(c3cc(C)c(cc3)C)C(=O)CS2)c2c1cccc2)=O)C(=O)C > (8296) 6-acetyl-3-(3,4-dimethylphenyl)-4,7-dioxospiro[1,3-thiazolidine-2,3'-indoline] > (8296) 5 > (8296) 4 > (8296) 0 > (8296) -4.47770977020264 > (8296) 2.40357899665833 > (8296) 3 > (8296) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -2.1000 0.7100 0.0000 C 0 0 0 0 0 0 -2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9000 -0.7200 0.0000 N 0 0 0 0 0 0 -3.7200 -0.2500 0.0000 C 0 0 0 0 0 0 -3.7300 0.7000 0.0000 C 0 0 0 0 0 0 -4.5600 1.1600 0.0000 C 0 0 0 0 0 0 -5.3700 0.7000 0.0000 C 0 0 0 0 0 0 -5.3700 -0.2600 0.0000 C 0 0 0 0 0 0 -4.5500 -0.7300 0.0000 C 0 0 0 0 0 0 -2.8800 -1.6700 0.0000 C 0 0 0 0 0 0 -2.0400 -2.1300 0.0000 O 0 0 0 0 0 0 -3.7100 -2.1700 0.0000 C 0 0 0 0 0 0 -1.2800 -0.7000 0.0000 O 0 0 0 0 0 0 -0.4600 0.7300 0.0000 N 0 0 0 0 0 0 0.4900 0.7300 0.0000 C 0 0 0 0 0 0 0.9600 -0.1000 0.0000 C 0 0 0 0 0 0 1.9200 -0.1000 0.0000 C 0 0 0 0 0 0 2.3900 0.7300 0.0000 C 0 0 0 0 0 0 1.9100 1.5500 0.0000 C 0 0 0 0 0 0 0.9600 1.5500 0.0000 C 0 0 0 0 0 0 3.3800 0.7300 0.0000 C 0 0 0 0 0 0 3.8800 -0.1300 0.0000 C 0 0 0 0 0 0 4.8700 -0.1300 0.0000 C 0 0 0 0 0 0 5.3700 -0.9900 0.0000 C 0 0 0 0 0 0 -0.4500 1.6800 0.0000 C 0 0 0 0 0 0 -1.2800 2.1500 0.0000 C 0 0 0 0 0 0 -2.1000 1.6600 0.0000 S 0 0 0 0 0 0 -0.1600 1.8500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 1 27 1 0 2 3 1 0 2 13 2 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 2 0 10 12 1 0 14 15 1 0 14 25 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 22 23 1 0 23 24 1 0 25 26 1 0 25 28 2 0 26 27 1 0 M END > (8297) ST078771 > (8297) C22H22N2O3S > (8297) 394.494354248047 > (8297) > (8297) 104 > (8297) A > (8297) 9 > (8297) MyriaScreenII > (8297) http://myriascreen.com/ > (8297) N1(C(=O)C)c2c(C3(SCC(N3c3ccc(cc3)CCCC)=O)C1=O)cccc2 > (8297) 6-acetyl-3-(4-butylphenyl)-4,7-dioxospiro[1,3-thiazolidine-2,3'-indoline] > (8297) 5 > (8297) 4 > (8297) 2 > (8297) -4.91742992401123 > (8297) 3.31948733329773 > (8297) 3 > (8297) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 0.5000 2.7500 0.0000 C 0 0 0 0 0 0 0.5000 1.7500 0.0000 C 0 0 0 0 0 0 1.3600 1.2500 0.0000 C 0 0 0 0 0 0 2.2300 1.7500 0.0000 C 0 0 0 0 0 0 2.2300 2.7500 0.0000 C 0 0 0 0 0 0 1.3600 3.2500 0.0000 C 0 0 0 0 0 0 3.1000 1.2500 0.0000 C 0 0 0 0 0 0 3.1000 0.2500 0.0000 O 0 0 0 0 0 0 2.2300 -0.2500 0.0000 C 0 0 0 0 0 0 2.2300 -1.2500 0.0000 C 0 0 0 0 0 0 1.3700 -1.7500 0.0000 N 0 0 0 0 0 0 1.3700 -2.7500 0.0000 C 0 0 0 0 0 0 2.2400 -3.2500 0.0000 C 0 0 0 0 0 0 0.5000 -1.2500 0.0000 C 0 0 0 0 0 0 0.5000 -0.2500 0.0000 C 0 0 0 0 0 0 3.9600 1.7500 0.0000 O 0 0 0 0 0 0 -0.3700 3.2500 0.0000 N 0 0 0 0 0 0 -1.2300 2.7500 0.0000 C 0 0 0 0 0 0 -2.1000 3.2500 0.0000 C 0 0 0 0 0 0 -2.9600 2.7500 0.0000 C 0 0 0 0 0 0 -3.8300 3.2400 0.0000 O 0 0 0 0 0 0 -2.9600 1.7500 0.0000 C 0 0 0 0 0 0 -3.7700 1.1500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2000 0.0000 C 0 0 0 0 0 0 -2.4600 0.2000 0.0000 C 0 0 0 0 0 0 -2.1500 1.1500 0.0000 O 0 0 0 0 0 0 -1.9600 -0.6600 0.0000 C 0 0 0 0 0 0 -2.4500 -1.5300 0.0000 C 0 0 0 0 0 0 -3.4600 -1.5300 0.0000 C 0 0 0 0 0 0 -3.9600 -0.6700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 22 26 1 0 23 24 1 0 24 25 2 0 24 30 1 0 25 26 1 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (8298) ST078788 > (8298) C24H28N2O4 > (8298) 408.497406005859 > (8298) > (8298) 104 > (8298) B > (8298) 9 > (8298) MyriaScreenII > (8298) http://myriascreen.com/ > (8298) c1(NCCC(=O)c2cc3c(o2)cccc3)ccc(C(OCCN(CC)CC)=O)cc1 > (8298) 2-(diethylamino)ethyl 4-[(3-benzo[d]furan-2-yl-3-oxopropyl)amino]benzoate > (8298) 6 > (8298) 4 > (8298) 9 > (8298) -5.63136577606201 > (8298) 5.5991587638855 > (8298) 4 > (8298) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 4.1100 -1.7900 0.0000 C 0 0 0 0 0 0 3.1500 -1.5200 0.0000 C 0 0 0 0 0 0 2.4400 -2.2300 0.0000 C 0 0 0 0 0 0 1.4700 -1.9700 0.0000 N 0 0 0 0 0 0 1.2200 -1.0000 0.0000 C 0 0 0 0 0 0 0.2500 -0.7400 0.0000 C 0 0 0 0 0 0 0.0000 0.2300 0.0000 C 0 0 0 0 0 0 -0.9700 0.4900 0.0000 C 0 0 0 0 0 0 -1.2200 1.4600 0.0000 C 0 0 0 0 0 0 -2.1800 1.7200 0.0000 C 0 0 0 0 0 0 -2.9000 1.0200 0.0000 C 0 0 0 0 0 0 -2.6300 0.0500 0.0000 C 0 0 0 0 0 0 -1.6700 -0.2100 0.0000 C 0 0 0 0 0 0 -3.8600 1.2700 0.0000 O 0 0 0 0 0 0 -4.1100 2.2400 0.0000 C 0 0 0 0 0 0 -5.0800 2.5000 0.0000 C 0 0 0 0 0 0 -5.3300 3.4600 0.0000 C 0 0 0 0 0 0 0.7100 0.9400 0.0000 O 0 0 0 0 0 0 2.6900 -3.2000 0.0000 C 0 0 0 0 0 0 3.6600 -3.4600 0.0000 C 0 0 0 0 0 0 4.3700 -2.7600 0.0000 C 0 0 0 0 0 0 5.3300 -3.0200 0.0000 F 0 0 0 0 0 0 4.8200 -1.0800 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 21 1 0 1 23 1 0 2 3 1 0 3 4 1 0 3 19 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 18 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (8299) ST078791 > (8299) C18H19ClFNO2 > (8299) 335.805511474609 > (8299) > (8299) 104 > (8299) C > (8299) 9 > (8299) MyriaScreenII > (8299) http://myriascreen.com/ > (8299) c1(cc(NCCC(c2ccc(cc2)OCCC)=O)ccc1F)Cl > (8299) 3-[(3-chloro-4-fluorophenyl)amino]-1-(4-propoxyphenyl)propan-1-one > (8299) 3 > (8299) 4 > (8299) 5 > (8299) -5.00146293640137 > (8299) 5.23955488204956 > (8299) 2 > (8299) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 1.0700 -1.6800 0.0000 N 0 0 0 0 0 0 2.0100 -1.7700 0.0000 C 0 0 0 0 0 0 2.3800 -0.9100 0.0000 C 0 0 0 0 0 0 1.6800 -0.2900 0.0000 C 0 0 0 0 0 0 0.8700 -0.7600 0.0000 C 0 0 0 0 0 0 0.0500 -0.2900 0.0000 C 0 0 0 0 0 0 0.0500 0.6500 0.0000 C 0 0 0 0 0 0 0.8700 1.1100 0.0000 C 0 0 0 0 0 0 1.6700 0.6500 0.0000 C 0 0 0 0 0 0 0.8700 2.0500 0.0000 C 0 0 0 0 0 0 0.0600 2.5200 0.0000 N 0 0 0 0 0 0 -2.2400 1.2000 0.0000 C 0 0 0 0 0 0 -2.2400 0.2600 0.0000 C 0 0 0 0 0 0 -3.0500 -0.2100 0.0000 C 0 0 0 0 0 0 -3.8700 0.2700 0.0000 F 0 0 0 0 0 0 -3.0600 -1.1400 0.0000 C 0 0 0 0 0 0 -2.2500 -1.6200 0.0000 C 0 0 0 0 0 0 -1.4300 -1.1600 0.0000 C 0 0 0 0 0 0 -1.4200 -0.2200 0.0000 C 0 0 0 0 0 0 -0.6100 0.2400 0.0000 F 0 0 0 0 0 0 -3.0500 1.6700 0.0000 O 0 0 0 0 0 0 3.3100 -0.8000 0.0000 C 0 0 0 0 0 0 3.8700 -1.5600 0.0000 C 0 0 0 0 0 0 3.4900 -2.4200 0.0000 C 0 0 0 0 0 0 2.5600 -2.5200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 25 1 0 3 4 1 0 3 22 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 21 2 0 13 14 2 0 13 19 1 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (8300) ST078798 > (8300) C20H18F2N2O > (8300) 340.372619628906 > (8300) > (8300) 104 > (8300) D > (8300) 9 > (8300) MyriaScreenII > (8300) http://myriascreen.com/ > (8300) [nH]1c2c(CCCC2)c2c1ccc(CNC(c1c(F)cccc1F)=O)c2 > (8300) (2,6-difluorophenyl)-N-(5,6,7,8,9-pentahydro-4aH-carbazol-3-ylmethyl)carboxami de > (8300) 3 > (8300) 4 > (8300) 2 > (8300) -5.24909067153931 > (8300) 5.92984390258789 > (8300) 1 > (8300) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 -0.6900 0.3500 0.0000 N 0 0 0 0 0 0 -0.4800 1.3400 0.0000 C 0 0 0 0 0 0 -1.3500 1.8200 0.0000 O 0 0 0 0 0 0 -2.1000 1.1700 0.0000 C 0 0 0 0 0 0 -1.6800 0.3500 0.0000 C 0 0 0 0 0 0 -2.2600 -0.5500 0.0000 C 0 0 0 0 0 0 -3.2500 -0.5500 0.0000 C 0 0 0 0 0 0 -3.8400 -1.2500 0.0000 N 0 0 0 0 0 0 -3.4500 -2.1700 0.0000 C 0 0 0 0 0 0 -2.4600 -2.1700 0.0000 C 0 0 0 0 0 0 -2.0400 -3.1900 0.0000 C 0 0 0 0 0 0 -1.0700 -3.1900 0.0000 C 0 0 0 0 0 0 -0.4700 -2.5800 0.0000 C 0 0 0 0 0 0 -0.8800 -1.4700 0.0000 C 0 0 0 0 0 0 -1.8700 -1.4700 0.0000 C 0 0 0 0 0 0 0.5100 -2.5800 0.0000 F 0 0 0 0 0 0 -4.0300 -2.9600 0.0000 O 0 0 0 0 0 0 -3.6700 0.4700 0.0000 C 0 0 0 0 0 0 -3.0900 1.1700 0.0000 C 0 0 0 0 0 0 0.4400 1.7600 0.0000 C 0 0 0 0 0 0 0.5200 2.7700 0.0000 C 0 0 0 0 0 0 1.4400 3.2000 0.0000 C 0 0 0 0 0 0 2.2700 2.6200 0.0000 C 0 0 0 0 0 0 2.1800 1.6100 0.0000 C 0 0 0 0 0 0 1.2600 1.1800 0.0000 C 0 0 0 0 0 0 3.1900 3.0500 0.0000 C 0 0 0 0 0 0 3.2800 4.0500 0.0000 C 0 0 0 0 0 0 2.4500 4.6300 0.0000 C 0 0 0 0 0 0 1.5300 4.2000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 18 1 0 8 9 1 0 9 10 1 0 9 17 2 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 18 19 2 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 22 29 1 0 23 24 1 0 23 26 1 0 24 25 2 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (8301) ST078801 > (8301) C24H15FN2O2 > (8301) 382.393768310547 > (8301) > (8301) 104 > (8301) E > (8301) 9 > (8301) MyriaScreenII > (8301) http://myriascreen.com/ > (8301) n1c(oc2c1cc(NC(c1ccc(cc1)F)=O)cc2)c1cc2ccccc2cc1 > (8301) (4-fluorophenyl)-N-(2-(2-naphthyl)benzoxazol-5-yl)carboxamide > (8301) 4 > (8301) 3 > (8301) 1 > (8301) -5.62361574172974 > (8301) 6.17793321609497 > (8301) 2 > (8301) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 1.1100 0.5800 0.0000 N 0 0 0 0 0 0 1.6300 1.4200 0.0000 C 0 0 0 0 0 0 1.0900 2.1600 0.0000 O 0 0 0 0 0 0 0.1600 1.9200 0.0000 C 0 0 0 0 0 0 0.1600 0.8600 0.0000 C 0 0 0 0 0 0 -0.6300 0.3700 0.0000 C 0 0 0 0 0 0 -1.5000 0.8600 0.0000 C 0 0 0 0 0 0 -2.3900 0.3400 0.0000 N 0 0 0 0 0 0 -3.3200 0.8400 0.0000 C 0 0 0 0 0 0 -4.1600 0.3100 0.0000 C 0 0 0 0 0 0 -5.0900 0.7900 0.0000 C 0 0 0 0 0 0 -5.9900 0.3100 0.0000 C 0 0 0 0 0 0 -5.9900 -0.7900 0.0000 C 0 0 0 0 0 0 -5.0400 -1.2700 0.0000 C 0 0 0 0 0 0 -4.1600 -0.7200 0.0000 C 0 0 0 0 0 0 -5.0400 -2.3700 0.0000 Cl 0 0 0 0 0 0 -5.0900 1.8900 0.0000 Cl 0 0 0 0 0 0 -3.3200 1.9200 0.0000 O 0 0 0 0 0 0 -1.5000 1.9200 0.0000 C 0 0 0 0 0 0 -0.6600 2.3700 0.0000 C 0 0 0 0 0 0 2.5800 1.4200 0.0000 C 0 0 0 0 0 0 3.1100 0.6500 0.0000 C 0 0 0 0 0 0 4.0500 0.6500 0.0000 C 0 0 0 0 0 0 4.5100 1.5800 0.0000 C 0 0 0 0 0 0 4.0000 2.3400 0.0000 C 0 0 0 0 0 0 3.0500 2.3400 0.0000 C 0 0 0 0 0 0 5.4700 1.5800 0.0000 C 0 0 0 0 0 0 5.9900 0.7600 0.0000 C 0 0 0 0 0 0 5.5500 -0.1100 0.0000 C 0 0 0 0 0 0 4.5700 -0.1100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 2 0 4 20 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 19 1 0 8 9 1 0 9 10 1 0 9 18 2 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 19 20 2 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 23 30 1 0 24 25 1 0 24 27 1 0 25 26 2 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (8302) ST078802 > (8302) C24H14Cl2N2O2 > (8302) 433.292846679688 > (8302) > (8302) 104 > (8302) F > (8302) 9 > (8302) MyriaScreenII > (8302) http://myriascreen.com/ > (8302) n1c(oc2c1cc(NC(c1c(ccc(c1)Cl)Cl)=O)cc2)c1cc2ccccc2cc1 > (8302) (2,5-dichlorophenyl)-N-(2-(2-naphthyl)benzoxazol-5-yl)carboxamide > (8302) 4 > (8302) 3 > (8302) 2 > (8302) -6.05655956268311 > (8302) 7.10846519470215 > (8302) 2 > (8302) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 0.0300 0.5100 0.0000 C 0 0 0 0 0 0 -0.8600 -0.0100 0.0000 C 0 0 0 0 0 0 -1.7300 0.5100 0.0000 C 0 0 0 0 0 0 -2.5900 -0.0100 0.0000 C 0 0 0 0 0 0 -2.5900 -0.9900 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5100 0.0000 C 0 0 0 0 0 0 -0.8600 -0.9900 0.0000 C 0 0 0 0 0 0 -3.4600 -1.5100 0.0000 O 0 0 0 0 0 0 -4.3200 -0.9900 0.0000 C 0 0 0 0 0 0 -3.4600 0.5100 0.0000 O 0 0 0 0 0 0 -4.3200 -0.0100 0.0000 C 0 0 0 0 0 0 0.0200 1.5100 0.0000 N 0 0 0 0 0 0 0.8500 1.9900 0.0000 C 0 0 0 0 0 0 0.8400 2.9800 0.0000 C 0 0 0 0 0 0 -0.0300 3.5100 0.0000 O 0 0 0 0 0 0 1.6800 3.5100 0.0000 N 0 0 0 0 0 0 1.6700 4.5100 0.0000 N 0 0 0 0 0 0 0.8900 0.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 18 2 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 M END > (8303) ST078813 > (8303) C11H15N3O4 > (8303) 253.257919311523 > (8303) > (8303) 104 > (8303) G > (8303) 9 > (8303) MyriaScreenII > (8303) http://myriascreen.com/ > (8303) C(c1cc(OC)c(cc1)OC)(NCC(=O)NN)=O > (8303) (3,4-dimethoxyphenyl)-N-(???methyl)carboxamide > (8303) 7 > (8303) 4 > (8303) 5 > (8303) -2.47757768630981 > (8303) -0.920147716999054 > (8303) 4 > (8303) 4 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 -0.2300 -0.1200 0.0000 C 0 0 0 0 0 0 0.5400 0.3300 0.0000 C 0 0 0 0 0 0 0.5400 1.6600 0.0000 N 0 0 0 0 0 0 1.1400 -0.0200 0.0000 C 0 0 0 0 0 0 1.9900 0.4700 0.0000 O 0 0 0 0 0 0 -0.2300 -1.1500 0.0000 C 0 0 0 0 0 0 -1.1100 -1.6600 0.0000 C 0 0 0 0 0 0 -1.9900 -1.1500 0.0000 C 0 0 0 0 0 0 -1.9900 -0.1200 0.0000 C 0 0 0 0 0 0 -1.1100 0.3800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 1 0 2 4 1 0 4 5 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 M END > (8304) ST078861 > (8304) C8H11NO > (8304) 137.18147277832 > (8304) > (8304) 104 > (8304) H > (8304) 9 > (8304) MyriaScreenII > (8304) http://myriascreen.com/ > (8304) c1(C(N)CO)ccccc1 > (8304) (2S)-2-amino-2-phenylethan-1-ol > (8304) 2 > (8304) 4 > (8304) 2 > (8304) -2.52180957794189 > (8304) 0.268025696277618 > (8304) 1 > (8304) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -0.1400 0.1000 0.0000 C 0 0 0 0 0 0 -0.4500 1.0500 0.0000 C 0 0 0 0 0 0 -1.4500 1.0500 0.0000 C 0 0 0 0 0 0 -1.7700 0.1000 0.0000 C 0 0 0 0 0 0 -0.9300 -0.4700 0.0000 S 0 0 0 0 0 0 -2.7400 -0.1000 0.0000 N 0 0 0 0 0 0 -3.4100 0.6300 0.0000 C 0 0 0 0 0 0 -3.1000 1.5800 0.0000 C 0 0 0 0 0 0 -2.1200 1.7900 0.0000 C 0 0 0 0 0 0 -1.8100 2.7400 0.0000 C 0 0 0 0 0 0 -3.7700 2.3100 0.0000 Cl 0 0 0 0 0 0 -4.4000 0.4200 0.0000 C 0 0 0 0 0 0 0.1500 1.8700 0.0000 N 0 0 0 0 0 0 0.8300 -0.2100 0.0000 C 0 0 0 0 0 0 1.0300 -1.1700 0.0000 N 0 0 0 0 0 0 1.9700 -1.4600 0.0000 C 0 0 0 0 0 0 2.7100 -0.7900 0.0000 C 0 0 0 0 0 0 2.5000 0.1900 0.0000 N 0 0 0 0 0 0 3.2500 0.8700 0.0000 C 0 0 0 0 0 0 4.2000 0.5600 0.0000 C 0 0 0 0 0 0 4.4000 -0.4200 0.0000 C 0 0 0 0 0 0 3.6600 -1.1000 0.0000 C 0 0 0 0 0 0 3.8600 -2.0800 0.0000 C 0 0 0 0 0 0 3.1200 -2.7400 0.0000 C 0 0 0 0 0 0 2.1700 -2.4400 0.0000 C 0 0 0 0 0 0 1.5700 0.4900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 7 12 1 0 8 9 2 0 8 11 1 0 9 10 1 0 14 15 1 0 14 26 2 0 15 16 1 0 16 17 1 0 16 25 2 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (8305) ST078885 > (8305) C19H15ClN4OS > (8305) 382.873168945313 > (8305) > (8305) 104 > (8305) A > (8305) 10 > (8305) MyriaScreenII > (8305) http://myriascreen.com/ > (8305) c1(c(c2c(c(Cl)c(nc2s1)C)C)N)C(Nc1c2ncccc2ccc1)=O > (8305) (3-amino-5-chloro-4,6-dimethylthiopheno[2,3-b]pyridin-2-yl)-N-(8-quinolyl)carb oxamide > (8305) 5 > (8305) 4 > (8305) 1 > (8305) -4.79825687408447 > (8305) 3.95614194869995 > (8305) 1 > (8305) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -0.1000 -1.7400 0.0000 C 0 0 0 0 0 0 -0.1000 -0.7500 0.0000 C 0 0 0 0 0 0 0.7600 -0.2500 0.0000 C 0 0 0 0 0 0 1.6200 -0.7500 0.0000 C 0 0 0 0 0 0 1.6200 -1.7400 0.0000 C 0 0 0 0 0 0 2.4900 -2.2400 0.0000 N 0 0 0 0 0 0 0.7600 -2.2400 0.0000 O 0 0 0 0 0 0 2.4900 -0.2500 0.0000 C 0 0 0 0 0 0 3.4200 0.2700 0.0000 N 0 0 0 0 0 0 0.7600 0.7500 0.0000 C 0 0 0 0 0 0 1.6200 1.2400 0.0000 C 0 0 0 0 0 0 1.6200 2.2400 0.0000 C 0 0 0 0 0 0 0.7600 2.7400 0.0000 C 0 0 0 0 0 0 -0.1000 2.2400 0.0000 C 0 0 0 0 0 0 -0.1000 1.2400 0.0000 C 0 0 0 0 0 0 0.7600 3.7300 0.0000 Cl 0 0 0 0 0 0 2.4900 2.7400 0.0000 Cl 0 0 0 0 0 0 -0.9600 -0.2500 0.0000 C 0 0 0 0 0 0 -0.9600 0.7400 0.0000 O 0 0 0 0 0 0 -1.8200 -0.7500 0.0000 O 0 0 0 0 0 0 -2.6800 -0.0900 0.0000 C 0 0 0 0 0 0 -3.4200 -0.7400 0.0000 C 0 0 0 0 0 0 -0.9600 -2.2400 0.0000 C 0 0 0 0 0 0 -0.9600 -3.2300 0.0000 C 0 0 0 0 0 0 -1.8200 -3.7300 0.0000 C 0 0 0 0 0 0 -2.6800 -3.2300 0.0000 C 0 0 0 0 0 0 -2.6800 -2.2400 0.0000 C 0 0 0 0 0 0 -1.8200 -1.7400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 23 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 16 1 0 14 15 2 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (8306) ST078929 > (8306) C21H16Cl2N2O3 > (8306) 415.275115966797 > (8306) > (8306) 104 > (8306) B > (8306) 10 > (8306) MyriaScreenII > (8306) http://myriascreen.com/ > (8306) C=1(OC(=C(C(C1C(OCC)=O)c1ccc(c(c1)Cl)Cl)C#N)N)c1ccccc1 > (8306) ethyl 6-amino-4-(3,4-dichlorophenyl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate > (8306) 5 > (8306) 4 > (8306) 4 > (8306) -5.30639886856079 > (8306) 5.43239450454712 > (8306) 3 > (8306) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 0.9000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0300 -1.0100 0.0000 C 0 0 0 0 0 0 0.0300 -2.0100 0.0000 C 0 0 0 0 0 0 -0.8400 -2.5100 0.0000 C 0 0 0 0 0 0 0.9000 -2.5100 0.0000 O 0 0 0 0 0 0 1.7700 -2.0100 0.0000 C 0 0 0 0 0 0 1.7700 -1.0100 0.0000 C 0 0 0 0 0 0 2.6400 -0.5000 0.0000 C 0 0 0 0 0 0 3.4500 -0.0900 0.0000 N 0 0 0 0 0 0 2.6400 -2.5100 0.0000 N 0 0 0 0 0 0 -0.8400 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8400 0.5000 0.0000 O 0 0 0 0 0 0 -1.7100 -1.0100 0.0000 O 0 0 0 0 0 0 -2.5800 -0.5000 0.0000 C 0 0 0 0 0 0 -2.5800 0.5000 0.0000 C 0 0 0 0 0 0 -3.4500 -1.0100 0.0000 C 0 0 0 0 0 0 0.9000 0.5000 0.0000 C 0 0 0 0 0 0 1.7700 1.0000 0.0000 C 0 0 0 0 0 0 1.7700 2.0100 0.0000 C 0 0 0 0 0 0 0.9000 2.5100 0.0000 C 0 0 0 0 0 0 0.0300 2.0100 0.0000 C 0 0 0 0 0 0 0.0300 1.0000 0.0000 C 0 0 0 0 0 0 2.6400 2.5100 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 17 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 3 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 2 0 M END > (8307) ST078942 > (8307) C17H17FN2O3 > (8307) 316.332061767578 > (8307) > (8307) 104 > (8307) C > (8307) 10 > (8307) MyriaScreenII > (8307) http://myriascreen.com/ > (8307) C=1(C(c2cc(ccc2)F)C(=C(N)OC1C)C#N)C(OC(C)C)=O > (8307) methylethyl 6-amino-5-cyano-4-(3-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate > (8307) 5 > (8307) 4 > (8307) 4 > (8307) -4.21966552734375 > (8307) 3.14905786514282 > (8307) 3 > (8307) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -0.3900 -1.7200 0.0000 C 0 0 0 0 0 0 0.4600 -1.2200 0.0000 C 0 0 0 0 0 0 1.3300 -1.7200 0.0000 C 0 0 0 0 0 0 1.3300 -2.7600 0.0000 C 0 0 0 0 0 0 2.2200 -3.3000 0.0000 N 0 0 0 0 0 0 0.4600 -3.2300 0.0000 O 0 0 0 0 0 0 -0.3900 -2.7300 0.0000 C 0 0 0 0 0 0 -1.2800 -3.2600 0.0000 C 0 0 0 0 0 0 2.2200 -1.1900 0.0000 C 0 0 0 0 0 0 3.0900 -0.6500 0.0000 N 0 0 0 0 0 0 0.4600 -0.2200 0.0000 C 0 0 0 0 0 0 -0.3900 0.2800 0.0000 C 0 0 0 0 0 0 -0.3900 1.2900 0.0000 C 0 0 0 0 0 0 0.4600 1.7900 0.0000 C 0 0 0 0 0 0 0.4600 2.7900 0.0000 C 0 0 0 0 0 0 0.9700 3.2500 0.0000 C 0 0 0 0 0 0 -0.4100 3.3000 0.0000 C 0 0 0 0 0 0 1.3500 1.2500 0.0000 C 0 0 0 0 0 0 1.3300 0.2500 0.0000 C 0 0 0 0 0 0 -1.2800 -1.2200 0.0000 C 0 0 0 0 0 0 -2.1500 -1.7200 0.0000 O 0 0 0 0 0 0 -3.0900 -1.1200 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 20 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 3 0 11 12 1 0 11 19 2 0 12 13 2 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 15 17 1 0 18 19 1 0 20 21 1 0 20 23 2 0 21 22 1 0 M END > (8308) ST079013 > (8308) C18H20N2O3 > (8308) 312.368469238281 > (8308) > (8308) 104 > (8308) D > (8308) 10 > (8308) MyriaScreenII > (8308) http://myriascreen.com/ > (8308) C=1(C(C(C#N)=C(OC1C)N)c1ccc(cc1)C(C)C)C(=O)OC > (8308) methyl 6-amino-5-cyano-2-methyl-4-[4-(methylethyl)phenyl]-4H-pyran-3-carboxyla te > (8308) 5 > (8308) 4 > (8308) 2 > (8308) -4.40158796310425 > (8308) 3.52047491073608 > (8308) 3 > (8308) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.0600 1.1000 0.0000 C 0 0 0 0 0 0 -0.0600 0.1000 0.0000 C 0 0 0 0 0 0 0.8900 -0.2100 0.0000 N 0 0 0 0 0 0 1.4700 0.5900 0.0000 N 0 0 0 0 0 0 0.8900 1.4100 0.0000 N 0 0 0 0 0 0 2.4800 0.5900 0.0000 C 0 0 0 0 0 0 2.9800 1.4600 0.0000 C 0 0 0 0 0 0 3.9800 1.4600 0.0000 C 0 0 0 0 0 0 4.4800 0.5900 0.0000 C 0 0 0 0 0 0 3.9800 -0.2700 0.0000 C 0 0 0 0 0 0 2.9800 -0.2700 0.0000 C 0 0 0 0 0 0 5.4800 0.5900 0.0000 O 0 0 0 0 0 0 5.9800 -0.2700 0.0000 C 0 0 0 0 0 0 -0.9300 -0.4000 0.0000 C 0 0 0 0 0 0 -1.7900 0.1000 0.0000 C 0 0 0 0 0 0 -1.7900 1.1000 0.0000 C 0 0 0 0 0 0 -0.9300 1.6000 0.0000 C 0 0 0 0 0 0 -2.6600 -0.4000 0.0000 N 0 0 0 0 0 0 -3.5300 0.1000 0.0000 C 0 0 0 0 0 0 -4.4000 -0.4000 0.0000 C 0 0 0 0 0 0 -5.3100 0.0100 0.0000 C 0 0 0 0 0 0 -5.9800 -0.7400 0.0000 C 0 0 0 0 0 0 -5.4800 -1.6000 0.0000 C 0 0 0 0 0 0 -4.5000 -1.3900 0.0000 O 0 0 0 0 0 0 -3.5300 1.1000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 17 1 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 19 20 1 0 19 25 2 0 20 21 2 0 20 24 1 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (8309) ST079021 > (8309) C18H14N4O3 > (8309) 334.334320068359 > (8309) > (8309) 104 > (8309) E > (8309) 10 > (8309) MyriaScreenII > (8309) http://myriascreen.com/ > (8309) c12c(nn(n1)c1ccc(OC)cc1)cc(NC(c1ccco1)=O)cc2 > (8309) 2-furyl-N-[2-(4-methoxyphenyl)(2-hydrobenzotriazol-5-yl)]carboxamide > (8309) 7 > (8309) 4 > (8309) 1 > (8309) -4.30212545394897 > (8309) 2.90093398094177 > (8309) 3 > (8309) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1500 1.3700 0.0000 C 0 0 0 0 0 0 -2.1500 0.3600 0.0000 C 0 0 0 0 0 0 -1.1900 0.0500 0.0000 S 0 0 0 0 0 0 -0.6100 0.8600 0.0000 C 0 0 0 0 0 0 -1.1900 1.6700 0.0000 C 0 0 0 0 0 0 -0.8900 2.6100 0.0000 Cl 0 0 0 0 0 0 0.3800 0.8600 0.0000 C 0 0 0 0 0 0 0.8900 -0.0100 0.0000 N 0 0 0 0 0 0 1.9000 -0.0100 0.0000 C 0 0 0 0 0 0 2.3900 -0.8700 0.0000 C 0 0 0 0 0 0 3.3800 -0.8700 0.0000 C 0 0 0 0 0 0 3.8800 -0.0100 0.0000 C 0 0 0 0 0 0 3.4000 0.8600 0.0000 C 0 0 0 0 0 0 2.3900 0.8600 0.0000 C 0 0 0 0 0 0 1.9000 -1.7400 0.0000 C 0 0 0 0 0 0 0.8900 -1.7400 0.0000 O 0 0 0 0 0 0 0.3800 -2.6100 0.0000 C 0 0 0 0 0 0 2.3900 -2.6100 0.0000 O 0 0 0 0 0 0 0.8900 1.7300 0.0000 O 0 0 0 0 0 0 -3.0000 -0.1400 0.0000 C 0 0 0 0 0 0 -3.8800 0.3600 0.0000 C 0 0 0 0 0 0 -3.8800 1.3500 0.0000 C 0 0 0 0 0 0 -3.0000 1.8700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 19 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 15 18 2 0 16 17 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (8310) ST079038 > (8310) C17H12ClNO3S > (8310) 345.805908203125 > (8310) > (8310) 104 > (8310) F > (8310) 10 > (8310) MyriaScreenII > (8310) http://myriascreen.com/ > (8310) c12c(sc(c1Cl)C(Nc1c(cccc1)C(OC)=O)=O)cccc2 > (8310) methyl 2-[(3-chlorobenzo[b]thiophen-2-yl)carbonylamino]benzoate > (8310) 4 > (8310) 4 > (8310) 3 > (8310) -4.94792032241821 > (8310) 5.07893896102905 > (8310) 3 > (8310) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 -1.2500 -1.9100 0.0000 C 0 0 0 0 0 0 -2.1100 -2.4100 0.0000 C 0 0 0 0 0 0 -2.1100 -3.4200 0.0000 C 0 0 0 0 0 0 -1.2500 -3.9200 0.0000 N 0 0 0 0 0 0 -0.3800 -3.4200 0.0000 C 0 0 0 0 0 0 -0.3800 -2.4100 0.0000 C 0 0 0 0 0 0 0.5000 -1.9100 0.0000 C 0 0 0 0 0 0 1.3700 -2.4100 0.0000 O 0 0 0 0 0 0 2.2300 -1.9100 0.0000 C 0 0 0 0 0 0 3.1000 -2.4000 0.0000 C 0 0 0 0 0 0 3.1300 -3.3900 0.0000 C 0 0 0 0 0 0 3.9900 -3.8700 0.0000 C 0 0 0 0 0 0 4.8500 -3.3800 0.0000 C 0 0 0 0 0 0 4.8200 -2.3900 0.0000 C 0 0 0 0 0 0 3.9600 -1.9100 0.0000 C 0 0 0 0 0 0 0.5000 -0.9100 0.0000 O 0 0 0 0 0 0 0.5000 -3.9300 0.0000 C 0 0 0 0 0 0 -2.9800 -3.9200 0.0000 C 0 0 0 0 0 0 -3.8500 -3.4200 0.0000 C 0 0 0 0 0 0 -3.8500 -2.4100 0.0000 C 0 0 0 0 0 0 -2.9800 -1.9100 0.0000 C 0 0 0 0 0 0 -2.9800 -0.9100 0.0000 O 0 0 0 0 0 0 -4.6000 -4.0900 0.0000 C 0 0 0 0 0 0 -4.8500 -3.4200 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9100 0.0000 C 0 0 0 0 0 0 -0.3800 -0.4100 0.0000 C 0 0 0 0 0 0 -0.3800 0.5900 0.0000 C 0 0 0 0 0 0 -1.2500 1.0900 0.0000 C 0 0 0 0 0 0 -2.1100 0.5900 0.0000 C 0 0 0 0 0 0 -2.1100 -0.4100 0.0000 C 0 0 0 0 0 0 -1.2500 2.0900 0.0000 O 0 0 0 0 0 0 -0.3800 2.6000 0.0000 C 0 0 0 0 0 0 -0.3800 3.5900 0.0000 C 0 0 0 0 0 0 0.4800 4.0900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 25 1 0 2 3 2 0 2 21 1 0 3 4 1 0 3 18 1 0 4 5 1 0 5 6 2 0 5 17 1 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 18 19 1 0 19 20 1 0 19 23 1 0 19 24 1 0 20 21 1 0 21 22 2 0 25 26 1 0 25 30 2 0 26 27 2 0 27 28 1 0 28 29 2 0 28 31 1 0 29 30 1 0 31 32 1 0 32 33 1 0 33 34 1 0 M END > (8311) ST079078 > (8311) C29H33NO4 > (8311) 459.585357666016 > (8311) > (8311) 104 > (8311) G > (8311) 10 > (8311) MyriaScreenII > (8311) http://myriascreen.com/ > (8311) C=12C(C(=C(C)NC1CC(C)(C)CC2=O)C(OCc1ccccc1)=O)c1ccc(OCCC)cc1 > (8311) phenylmethyl 2,7,7-trimethyl-5-oxo-4-(4-propoxyphenyl)-1,4,6,7,8-pentahydroqui noline-3-carboxylate > (8311) 5 > (8311) 3 > (8311) 5 > (8311) -6.50709772109985 > (8311) 7.7606463432312 > (8311) 4 > (8311) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.2100 0.7000 0.0000 C 0 0 0 0 0 0 0.8000 0.7000 0.0000 C 0 0 0 0 0 0 1.3000 1.5600 0.0000 C 0 0 0 0 0 0 2.3000 1.5500 0.0000 C 0 0 0 0 0 0 2.8000 0.6900 0.0000 C 0 0 0 0 0 0 2.2900 -0.1700 0.0000 C 0 0 0 0 0 0 1.2900 -0.1700 0.0000 C 0 0 0 0 0 0 0.7900 -1.0500 0.0000 O 0 0 0 0 0 0 2.8100 2.4100 0.0000 C 0 0 0 0 0 0 2.3100 3.2800 0.0000 C 0 0 0 0 0 0 1.3200 3.2900 0.0000 C 0 0 0 0 0 0 0.8100 2.4200 0.0000 C 0 0 0 0 0 0 -1.0700 1.2200 0.0000 C 0 0 0 0 0 0 -1.0700 2.2200 0.0000 C 0 0 0 0 0 0 -1.9400 2.7200 0.0000 C 0 0 0 0 0 0 -2.8100 2.2200 0.0000 C 0 0 0 0 0 0 -2.8000 1.2200 0.0000 C 0 0 0 0 0 0 -1.9400 0.7200 0.0000 C 0 0 0 0 0 0 -0.2100 2.7300 0.0000 Cl 0 0 0 0 0 0 -0.2100 -0.3000 0.0000 N 0 0 0 0 0 0 -1.0800 -0.7900 0.0000 C 0 0 0 0 0 0 -1.0800 -1.7800 0.0000 C 0 0 0 0 0 0 -1.9500 -2.2900 0.0000 C 0 0 0 0 0 0 -1.9500 -3.2900 0.0000 C 0 0 0 0 0 0 -2.8100 -1.7800 0.0000 C 0 0 0 0 0 0 -1.9500 -0.2900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 20 1 0 2 3 1 0 2 7 2 0 3 4 1 0 3 12 2 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 1 0 13 18 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 20 21 1 0 21 22 1 0 21 26 2 0 22 23 1 0 23 24 1 0 23 25 1 0 M END > (8312) ST079082 > (8312) C22H22ClNO2 > (8312) 367.874908447266 > (8312) > (8312) 104 > (8312) H > (8312) 10 > (8312) MyriaScreenII > (8312) http://myriascreen.com/ > (8312) c1(C(c2c(cccc2)Cl)NC(CC(C)C)=O)c2c(ccc1O)cccc2 > (8312) N-[(2-chlorophenyl)(2-hydroxynaphthyl)methyl]-3-methylbutanamide > (8312) 3 > (8312) 3 > (8312) 6 > (8312) -5.66265964508057 > (8312) 6.89620018005371 > (8312) 2 > (8312) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 -2.1100 -0.8800 0.0000 C 0 0 0 0 0 0 -2.9500 -1.3600 0.0000 C 0 0 0 0 0 0 -2.9500 -2.3300 0.0000 C 0 0 0 0 0 0 -2.1100 -2.8300 0.0000 N 0 0 0 0 0 0 -1.2600 -2.3300 0.0000 C 0 0 0 0 0 0 -1.2600 -1.3600 0.0000 C 0 0 0 0 0 0 -0.4000 -0.8800 0.0000 C 0 0 0 0 0 0 0.4100 -1.3600 0.0000 O 0 0 0 0 0 0 1.2700 -0.8800 0.0000 C 0 0 0 0 0 0 2.1200 -1.3600 0.0000 C 0 0 0 0 0 0 2.9700 -0.8800 0.0000 C 0 0 0 0 0 0 3.8000 -1.3600 0.0000 C 0 0 0 0 0 0 4.6500 -0.8800 0.0000 C 0 0 0 0 0 0 -0.4000 0.1100 0.0000 O 0 0 0 0 0 0 -0.4000 -2.8500 0.0000 C 0 0 0 0 0 0 -3.7800 -2.8300 0.0000 C 0 0 0 0 0 0 -4.6500 -2.3300 0.0000 C 0 0 0 0 0 0 -4.6500 -1.3600 0.0000 C 0 0 0 0 0 0 -3.7800 -0.8800 0.0000 C 0 0 0 0 0 0 -3.7800 0.1100 0.0000 O 0 0 0 0 0 0 -2.1100 0.9100 0.0000 C 0 0 0 0 0 0 -1.2600 1.4000 0.0000 C 0 0 0 0 0 0 -1.2600 2.3500 0.0000 C 0 0 0 0 0 0 -2.1100 2.8500 0.0000 C 0 0 0 0 0 0 -2.9500 2.3500 0.0000 C 0 0 0 0 0 0 -2.9500 1.4000 0.0000 C 0 0 0 0 0 0 -0.4200 0.9300 0.0000 O 0 0 0 0 0 0 0.4000 1.4600 0.0000 C 0 0 0 0 0 0 1.2700 0.9900 0.0000 C 0 0 0 0 0 0 2.1000 1.5100 0.0000 C 0 0 0 0 0 0 2.9700 1.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 1 0 2 3 2 0 2 19 1 0 3 4 1 0 3 16 1 0 4 5 1 0 5 6 2 0 5 15 1 0 6 7 1 0 7 8 1 0 7 14 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 21 22 1 0 21 26 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 M END > (8313) ST079084 > (8313) C26H35NO4 > (8313) 425.568237304688 > (8313) > (8313) 104 > (8313) A > (8313) 11 > (8313) MyriaScreenII > (8313) http://myriascreen.com/ > (8313) C=12C(c3c(cccc3)OCCCC)C(=C(C)NC1CCCC2=O)C(OCCCCC)=O > (8313) pentyl 4-(2-butoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carbo xylate > (8313) 5 > (8313) 3 > (8313) 11 > (8313) -6.19035005569458 > (8313) 7.2974534034729 > (8313) 4 > (8313) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 34 0 0 0 0 0 0 0 0999 V2000 -2.4800 -1.1700 0.0000 C 0 0 0 0 0 0 -1.6400 -0.7000 0.0000 C 0 0 0 0 0 0 -1.6600 1.0200 0.0000 C 0 0 0 0 0 0 -2.5100 1.5300 0.0000 C 0 0 0 0 0 0 -2.5300 2.4700 0.0000 C 0 0 0 0 0 0 -1.7000 3.0100 0.0000 C 0 0 0 0 0 0 -0.8100 2.5000 0.0000 C 0 0 0 0 0 0 -0.7900 1.5600 0.0000 C 0 0 0 0 0 0 -3.3800 1.0500 0.0000 O 0 0 0 0 0 0 -4.2100 1.5800 0.0000 C 0 0 0 0 0 0 -5.0600 1.1100 0.0000 C 0 0 0 0 0 0 -5.8900 1.6200 0.0000 C 0 0 0 0 0 0 -0.8000 -1.1700 0.0000 C 0 0 0 0 0 0 -0.8000 -2.1700 0.0000 C 0 0 0 0 0 0 -1.6400 -2.6300 0.0000 N 0 0 0 0 0 0 -2.4800 -2.1700 0.0000 C 0 0 0 0 0 0 -3.3300 -2.6300 0.0000 C 0 0 0 0 0 0 -4.1700 -2.1700 0.0000 C 0 0 0 0 0 0 -4.1700 -1.1700 0.0000 C 0 0 0 0 0 0 -3.3300 -0.7000 0.0000 C 0 0 0 0 0 0 -3.3300 0.3000 0.0000 O 0 0 0 0 0 0 -4.6700 -3.0100 0.0000 C 0 0 0 0 0 0 -5.1100 -2.4100 0.0000 C 0 0 0 0 0 0 0.0400 -2.6700 0.0000 C 0 0 0 0 0 0 0.0400 -0.6600 0.0000 C 0 0 0 0 0 0 0.8800 -1.1700 0.0000 O 0 0 0 0 0 0 1.7300 -0.6600 0.0000 C 0 0 0 0 0 0 2.5700 -1.1700 0.0000 C 0 0 0 0 0 0 3.4200 -0.6600 0.0000 C 0 0 0 0 0 0 4.2500 -1.1700 0.0000 C 0 0 0 0 0 0 5.1100 -0.7000 0.0000 C 0 0 0 0 0 0 0.0400 0.3000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 20 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 2 0 13 25 1 0 14 15 1 0 14 24 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 22 1 0 18 23 1 0 19 20 1 0 20 21 2 0 25 26 1 0 25 32 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 M END > (8314) ST079090 > (8314) C27H37NO4 > (8314) 439.595123291016 > (8314) > (8314) 104 > (8314) B > (8314) 11 > (8314) MyriaScreenII > (8314) http://myriascreen.com/ > (8314) C=12C(c3c(cccc3)OCCC)C(=C(C)NC1CC(C)(C)CC2=O)C(OCCCCC)=O > (8314) pentyl 2,7,7-trimethyl-5-oxo-4-(2-propoxyphenyl)-1,4,6,7,8-pentahydroquinoline -3-carboxylate > (8314) 5 > (8314) 3 > (8314) 10 > (8314) -6.4209623336792 > (8314) 7.79414033889771 > (8314) 4 > (8314) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -2.5900 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -2.2400 0.0000 C 0 0 0 0 0 0 -1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 -2.5900 -3.7400 0.0000 N 0 0 0 0 0 0 -3.4500 -3.2500 0.0000 C 0 0 0 0 0 0 -3.4500 -2.2400 0.0000 N 0 0 0 0 0 0 -4.3400 -3.7600 0.0000 O 0 0 0 0 0 0 -0.8500 -3.7600 0.0000 C 0 0 0 0 0 0 -0.8500 -1.7300 0.0000 C 0 0 0 0 0 0 0.0300 -2.2200 0.0000 O 0 0 0 0 0 0 0.8900 -1.7300 0.0000 C 0 0 0 0 0 0 1.7500 -2.2200 0.0000 C 0 0 0 0 0 0 2.6100 -1.7300 0.0000 C 0 0 0 0 0 0 3.4800 -2.2200 0.0000 C 0 0 0 0 0 0 4.3400 -1.7300 0.0000 C 0 0 0 0 0 0 4.3400 -0.7200 0.0000 C 0 0 0 0 0 0 3.4800 -0.2300 0.0000 C 0 0 0 0 0 0 2.6100 -0.7200 0.0000 C 0 0 0 0 0 0 -0.8500 -0.7200 0.0000 O 0 0 0 0 0 0 -2.5900 -0.7300 0.0000 C 0 0 0 0 0 0 -3.4500 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4500 0.7600 0.0000 C 0 0 0 0 0 0 -2.5900 1.2700 0.0000 C 0 0 0 0 0 0 -1.7300 0.7600 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.5900 2.2600 0.0000 N 0 0 0 0 0 0 -3.4500 2.7700 0.0000 C 0 0 0 0 0 0 -3.4400 3.7600 0.0000 C 0 0 0 0 0 0 -1.7300 2.7400 0.0000 C 0 0 0 0 0 0 -0.8800 2.2300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 20 1 0 2 3 2 0 2 9 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 5 7 2 0 9 10 1 0 9 19 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 23 26 1 0 24 25 1 0 26 27 1 0 26 29 1 0 27 28 1 0 29 30 1 0 M END > (8315) ST079114 > (8315) C24H29N3O3 > (8315) 407.512664794922 > (8315) > (8315) 104 > (8315) C > (8315) 11 > (8315) MyriaScreenII > (8315) http://myriascreen.com/ > (8315) C=1(C(c2ccc(N(CC)CC)cc2)NC(=O)NC1C)C(OCCc1ccccc1)=O > (8315) 2-phenylethyl 6-[4-(diethylamino)phenyl]-4-methyl-2-oxo-1,3,6-trihydropyrimidi ne-5-carboxylate > (8315) 6 > (8315) 3 > (8315) 6 > (8315) -5.72866249084473 > (8315) 6.28821420669556 > (8315) 3 > (8315) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.6400 0.3000 0.0000 C 0 0 0 0 0 0 -3.6400 1.3200 0.0000 C 0 0 0 0 0 0 -2.6900 1.6200 0.0000 N 0 0 0 0 0 0 -2.1200 0.8100 0.0000 C 0 0 0 0 0 0 -2.6900 0.0100 0.0000 N 0 0 0 0 0 0 -1.1300 0.7900 0.0000 C 0 0 0 0 0 0 -0.6100 -0.0700 0.0000 C 0 0 0 0 0 0 0.4000 -0.0700 0.0000 N 0 0 0 0 0 0 0.8900 -0.9400 0.0000 C 0 0 0 0 0 0 1.9000 -0.9400 0.0000 C 0 0 0 0 0 0 2.3900 -1.8100 0.0000 C 0 0 0 0 0 0 3.4100 -1.8100 0.0000 C 0 0 0 0 0 0 3.9000 -0.9400 0.0000 C 0 0 0 0 0 0 3.4100 -0.0700 0.0000 C 0 0 0 0 0 0 2.3900 -0.0700 0.0000 C 0 0 0 0 0 0 4.8900 -0.9400 0.0000 O 0 0 0 0 0 0 5.3800 -1.7900 0.0000 C 0 0 0 0 0 0 0.4000 -1.8100 0.0000 O 0 0 0 0 0 0 -4.5100 1.8100 0.0000 C 0 0 0 0 0 0 -5.3800 1.3200 0.0000 C 0 0 0 0 0 0 -5.3800 0.3000 0.0000 C 0 0 0 0 0 0 -4.5100 -0.1800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 18 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (8316) ST079121 > (8316) C17H17N3O2 > (8316) 295.341003417969 > (8316) > (8316) 104 > (8316) D > (8316) 11 > (8316) MyriaScreenII > (8316) http://myriascreen.com/ > (8316) c12c(nc([nH]1)CCNC(c1ccc(OC)cc1)=O)cccc2 > (8316) N-(2-benzimidazol-2-ylethyl)(4-methoxyphenyl)carboxamide > (8316) 5 > (8316) 4 > (8316) 2 > (8316) -4.37441539764404 > (8316) 3.67367839813232 > (8316) 2 > (8316) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 1.7700 -0.4900 0.0000 C 0 0 0 0 0 0 0.9000 -0.9900 0.0000 C 0 0 0 0 0 0 0.0400 -0.4900 0.0000 N 0 0 0 0 0 0 -0.8200 -0.9900 0.0000 C 0 0 0 0 0 0 -1.6800 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 0.5100 0.0000 C 0 0 0 0 0 0 -2.5500 1.0100 0.0000 C 0 0 0 0 0 0 -3.4100 0.5100 0.0000 C 0 0 0 0 0 0 -3.4100 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5500 -0.9900 0.0000 C 0 0 0 0 0 0 -4.2600 -0.9900 0.0000 O 0 0 0 0 0 0 -4.2600 -1.9800 0.0000 C 0 0 0 0 0 0 -2.5300 2.0000 0.0000 O 0 0 0 0 0 0 -3.4000 2.5000 0.0000 C 0 0 0 0 0 0 -0.8200 -1.9900 0.0000 O 0 0 0 0 0 0 0.9000 -2.0000 0.0000 C 0 0 0 0 0 0 1.7600 -2.5000 0.0000 C 0 0 0 0 0 0 2.6300 -2.0000 0.0000 C 0 0 0 0 0 0 2.6300 -1.0000 0.0000 C 0 0 0 0 0 0 1.7700 0.5100 0.0000 C 0 0 0 0 0 0 2.6400 1.0200 0.0000 N 0 0 0 0 0 0 3.5000 0.5100 0.0000 C 0 0 0 0 0 0 4.2600 1.1700 0.0000 C 0 0 0 0 0 0 3.8600 2.1000 0.0000 C 0 0 0 0 0 0 2.8500 1.9900 0.0000 C 0 0 0 0 0 0 0.9000 1.0100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 19 2 0 1 20 1 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 1 0 20 26 2 0 21 22 1 0 21 25 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (8317) ST079123 > (8317) C20H22N2O4 > (8317) 354.40576171875 > (8317) > (8317) 104 > (8317) E > (8317) 11 > (8317) MyriaScreenII > (8317) http://myriascreen.com/ > (8317) c1(c(NC(c2cc(cc(c2)OC)OC)=O)cccc1)C(N1CCCC1)=O > (8317) (3,5-dimethoxyphenyl)-N-[2-(pyrrolidinylcarbonyl)phenyl]carboxamide > (8317) 6 > (8317) 4 > (8317) 3 > (8317) -4.59555149078369 > (8317) 3.43666815757751 > (8317) 4 > (8317) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 -1.7100 -0.8600 0.0000 C 0 0 0 0 0 0 -2.5500 -1.3400 0.0000 C 0 0 0 0 0 0 -2.5500 -2.3100 0.0000 C 0 0 0 0 0 0 -1.7100 -2.8100 0.0000 N 0 0 0 0 0 0 -0.8600 -2.3100 0.0000 C 0 0 0 0 0 0 -0.8600 -1.3400 0.0000 C 0 0 0 0 0 0 0.0000 -0.8600 0.0000 C 0 0 0 0 0 0 0.8200 -1.3400 0.0000 O 0 0 0 0 0 0 1.6800 -0.8600 0.0000 C 0 0 0 0 0 0 2.5200 -1.3700 0.0000 C 0 0 0 0 0 0 2.5200 -2.3600 0.0000 C 0 0 0 0 0 0 3.3500 -2.8700 0.0000 C 0 0 0 0 0 0 4.2000 -2.3900 0.0000 C 0 0 0 0 0 0 4.2400 -1.4100 0.0000 C 0 0 0 0 0 0 3.4000 -0.9100 0.0000 C 0 0 0 0 0 0 0.0000 0.1400 0.0000 O 0 0 0 0 0 0 0.0000 -2.8200 0.0000 C 0 0 0 0 0 0 -3.3800 -2.8100 0.0000 C 0 0 0 0 0 0 -4.2400 -2.3100 0.0000 C 0 0 0 0 0 0 -4.2400 -1.3400 0.0000 C 0 0 0 0 0 0 -3.3800 -0.8600 0.0000 C 0 0 0 0 0 0 -3.3800 0.1400 0.0000 O 0 0 0 0 0 0 -1.7100 0.9300 0.0000 C 0 0 0 0 0 0 -0.8600 1.4200 0.0000 C 0 0 0 0 0 0 -0.8600 2.3700 0.0000 C 0 0 0 0 0 0 -1.7100 2.8700 0.0000 C 0 0 0 0 0 0 -2.5500 2.3700 0.0000 C 0 0 0 0 0 0 -2.5500 1.4200 0.0000 C 0 0 0 0 0 0 -0.0100 0.9500 0.0000 O 0 0 0 0 0 0 0.8000 1.4800 0.0000 C 0 0 0 0 0 0 1.6800 1.0100 0.0000 C 0 0 0 0 0 0 2.5100 1.5200 0.0000 C 0 0 0 0 0 0 3.3700 1.0700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 2 0 2 21 1 0 3 4 1 0 3 18 1 0 4 5 1 0 5 6 2 0 5 17 1 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 23 24 1 0 23 28 2 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 M END > (8318) ST079130 > (8318) C28H31NO4 > (8318) 445.558471679688 > (8318) > (8318) 104 > (8318) F > (8318) 11 > (8318) MyriaScreenII > (8318) http://myriascreen.com/ > (8318) C=12C(c3c(cccc3)OCCCC)C(=C(C)NC1CCCC2=O)C(OCc1ccccc1)=O > (8318) phenylmethyl 4-(2-butoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3 -carboxylate > (8318) 5 > (8318) 3 > (8318) 8 > (8318) -6.28500843048096 > (8318) 7.29446458816528 > (8318) 4 > (8318) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -2.1400 -1.6300 0.0000 C 0 0 0 0 0 0 -1.2600 -2.1300 0.0000 C 0 0 0 0 0 0 -0.4000 -1.6400 0.0000 C 0 0 0 0 0 0 0.3900 -2.2000 0.0000 O 0 0 0 0 0 0 1.3100 -1.8000 0.0000 C 0 0 0 0 0 0 2.1300 -2.3500 0.0000 C 0 0 0 0 0 0 2.0900 -3.3600 0.0000 C 0 0 0 0 0 0 2.9000 -3.9000 0.0000 C 0 0 0 0 0 0 3.8200 -3.4700 0.0000 C 0 0 0 0 0 0 3.8600 -2.4500 0.0000 C 0 0 0 0 0 0 3.0200 -1.9200 0.0000 C 0 0 0 0 0 0 -0.3900 -0.6100 0.0000 O 0 0 0 0 0 0 -1.2600 -3.1500 0.0000 C 0 0 0 0 0 0 -2.1400 -3.6500 0.0000 N 0 0 0 0 0 0 -3.0000 -3.1500 0.0000 C 0 0 0 0 0 0 -3.0000 -2.1300 0.0000 N 0 0 0 0 0 0 -3.8600 -3.6400 0.0000 O 0 0 0 0 0 0 -0.4000 -3.6400 0.0000 C 0 0 0 0 0 0 -2.1400 -0.6300 0.0000 C 0 0 0 0 0 0 -3.0000 -0.1200 0.0000 C 0 0 0 0 0 0 -3.0000 0.8700 0.0000 C 0 0 0 0 0 0 -2.1400 1.3900 0.0000 C 0 0 0 0 0 0 -1.2800 0.8800 0.0000 C 0 0 0 0 0 0 -1.2800 -0.1100 0.0000 C 0 0 0 0 0 0 -2.1400 2.3900 0.0000 N 0 0 0 0 0 0 -1.2800 2.8700 0.0000 C 0 0 0 0 0 0 -0.4200 2.3800 0.0000 C 0 0 0 0 0 0 -3.0000 2.8900 0.0000 C 0 0 0 0 0 0 -3.0000 3.9000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 19 1 0 2 3 1 0 2 13 2 0 3 4 1 0 3 12 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 15 17 2 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 22 25 1 0 23 24 1 0 25 26 1 0 25 28 1 0 26 27 1 0 28 29 1 0 M END > (8319) ST079133 > (8319) C23H27N3O3 > (8319) 393.485809326172 > (8319) > (8319) 104 > (8319) G > (8319) 11 > (8319) MyriaScreenII > (8319) http://myriascreen.com/ > (8319) C=1(C(c2ccc(N(CC)CC)cc2)NC(=O)NC1C)C(OCc1ccccc1)=O > (8319) phenylmethyl 6-[4-(diethylamino)phenyl]-4-methyl-2-oxo-1,3,6-trihydropyrimidin e-5-carboxylate > (8319) 6 > (8319) 4 > (8319) 5 > (8319) -5.5277738571167 > (8319) 5.89603614807129 > (8319) 3 > (8319) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.7600 0.0000 C 0 0 0 0 0 0 -1.7300 -2.2600 0.0000 C 0 0 0 0 0 0 -1.7400 -3.2600 0.0000 C 0 0 0 0 0 0 -0.8700 -3.7600 0.0000 N 0 0 0 0 0 0 0.0000 -3.2600 0.0000 C 0 0 0 0 0 0 0.0000 -2.2600 0.0000 C 0 0 0 0 0 0 0.8700 -1.7600 0.0000 C 0 0 0 0 0 0 1.7300 -2.2700 0.0000 N 0 0 0 0 0 0 2.6000 -1.7600 0.0000 C 0 0 0 0 0 0 2.5800 -0.7700 0.0000 C 0 0 0 0 0 0 3.4400 -0.2500 0.0000 C 0 0 0 0 0 0 4.3100 -0.7600 0.0000 C 0 0 0 0 0 0 4.3200 -1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -2.2600 0.0000 N 0 0 0 0 0 0 0.8700 -0.7600 0.0000 O 0 0 0 0 0 0 0.8500 -3.7700 0.0000 C 0 0 0 0 0 0 -2.5900 -3.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -3.2600 0.0000 C 0 0 0 0 0 0 -3.4600 -2.2600 0.0000 C 0 0 0 0 0 0 -2.5900 -1.7500 0.0000 C 0 0 0 0 0 0 -2.5900 -0.7500 0.0000 O 0 0 0 0 0 0 -4.3200 -3.7600 0.0000 C 0 0 0 0 0 0 -0.8600 -0.7600 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0100 0.7500 0.0000 C 0 0 0 0 0 0 -0.8600 1.2500 0.0000 C 0 0 0 0 0 0 -1.7200 0.7500 0.0000 C 0 0 0 0 0 0 -1.7200 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8600 2.2500 0.0000 N 0 0 0 0 0 0 0.0000 2.7600 0.0000 C 0 0 0 0 0 0 -0.0100 3.7700 0.0000 C 0 0 0 0 0 0 -1.7400 2.7500 0.0000 C 0 0 0 0 0 0 -1.7500 3.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 2 0 2 20 1 0 3 4 1 0 3 17 1 0 4 5 1 0 5 6 2 0 5 16 1 0 6 7 1 0 7 8 1 0 7 15 2 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 17 18 1 0 18 19 1 0 18 22 1 0 19 20 1 0 20 21 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 29 1 0 27 28 2 0 29 30 1 0 29 32 1 0 30 31 1 0 32 33 1 0 M END > (8320) ST079136 > (8320) C27H32N4O2 > (8320) 444.576843261719 > (8320) > (8320) 104 > (8320) H > (8320) 11 > (8320) MyriaScreenII > (8320) http://myriascreen.com/ > (8320) C=12C(C(=C(C)NC1CC(C)CC2=O)C(Nc1ccccn1)=O)c1ccc(N(CC)CC)cc1 > (8320) {4-[4-(diethylamino)phenyl]-2,7-dimethyl-5-oxo(3-1,4,6,7,8-pentahydroquinolyl) }-N-(2-pyridyl)carboxamide > (8320) 6 > (8320) 4 > (8320) 3 > (8320) -5.76505088806152 > (8320) 5.57372236251831 > (8320) 2 > (8320) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 1.0200 0.5500 0.0000 C 0 0 0 0 0 0 1.0100 -0.4500 0.0000 C 0 0 0 0 0 0 1.8800 -0.9500 0.0000 C 0 0 0 0 0 0 2.7400 -0.4500 0.0000 C 0 0 0 0 0 0 2.7400 0.5500 0.0000 C 0 0 0 0 0 0 1.8800 1.0500 0.0000 C 0 0 0 0 0 0 0.2200 -1.0700 0.0000 C 0 0 0 0 0 0 -0.7500 -0.8400 0.0000 C 0 0 0 0 0 0 -1.1700 0.0700 0.0000 C 0 0 0 0 0 0 -0.7400 0.9600 0.0000 C 0 0 0 0 0 0 0.2400 1.1800 0.0000 S 0 0 0 0 0 0 -0.2600 2.0500 0.0000 O 0 0 0 0 0 0 0.7400 2.0500 0.0000 O 0 0 0 0 0 0 -2.1700 0.1500 0.0000 C 0 0 0 0 0 0 -2.7400 -0.6700 0.0000 C 0 0 0 0 0 0 -2.3200 -1.5700 0.0000 C 0 0 0 0 0 0 -1.3200 -1.6600 0.0000 C 0 0 0 0 0 0 0.4400 -2.0500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 1 0 7 18 1 0 8 9 2 0 8 17 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 2 0 11 13 2 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (8321) R735604 > (8321) C14H12O3S > (8321) 260.3134765625 > (8321) > (8321) 105 > (8321) A > (8321) 2 > (8321) MyriaScreenII > (8321) http://myriascreen.com/ > (8321) c12c(cccc1)C(c1c(CS2(=O)=O)cccc1)O > (8321) 11-hydroxy-6H,11H-dibenzo[c,f]thiepin-5,5-dione > (8321) 3 > (8321) 4 > (8321) 1 > (8321) -3.89301586151123 > (8321) 2.67875027656555 > (8321) 3 > (8321) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 N 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 N 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 2.2500 0.0000 N 0 0 0 0 0 0 1.7300 -0.7500 0.0000 N 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 2.6000 -3.2500 0.0000 O 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 O 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 O 0 0 0 0 0 0 -4.3300 0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 O 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 15 16 2 0 16 17 1 0 16 21 1 0 17 18 2 0 17 19 1 0 19 20 1 0 21 22 1 0 M END > (8322) R735914 > (8322) C14H20N4O4 > (8322) 308.337371826172 > (8322) > (8322) 105 > (8322) B > (8322) 2 > (8322) MyriaScreenII > (8322) http://myriascreen.com/ > (8322) c12c(nc(nc1N)N(CCO)CCO)cc(c(c2)OC)OC > (8322) 2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(2-hydroxyethyl)amino]ethan-1-ol > (8322) 8 > (8322) 4 > (8322) 8 > (8322) -2.92792892456055 > (8322) -0.912019550800323 > (8322) 4 > (8322) 4 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 N 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 S 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.0000 0.0000 N 0 0 0 0 0 0 1.3000 2.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (8323) R736309 > (8323) C15H18N2S > (8323) 258.387390136719 > (8323) > (8323) 105 > (8323) C > (8323) 2 > (8323) MyriaScreenII > (8323) http://myriascreen.com/ > (8323) c12c(nccc1SC1CCN(CC1)C)cccc2 > (8323) 4-(1-methyl-4-piperidylthio)quinoline > (8323) 2 > (8323) 4 > (8323) 2 > (8323) -4.36612319946289 > (8323) 3.4846203327179 > (8323) 0 > (8323) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 1 0 0 0 0 0999 V2000 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4500 0.0000 C 0 0 0 0 0 0 0.4200 -1.9400 0.0000 N 0 0 0 0 0 0 1.2600 -1.4500 0.0000 C 0 0 0 0 0 0 1.2600 -0.4800 0.0000 C 0 0 2 0 0 0 2.1000 -0.9700 0.0000 H 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 1 0 0 0 -0.4200 0.4800 0.0000 H 0 0 0 0 0 0 0.4200 0.9700 0.0000 C 0 0 0 0 0 0 1.2600 1.4500 0.0000 C 0 0 0 0 0 0 2.1000 0.9700 0.0000 C 0 0 0 0 0 0 2.1000 0.0000 0.0000 N 0 0 0 0 0 0 1.2600 2.4200 0.0000 C 0 0 0 0 0 0 0.4200 2.9100 0.0000 O 0 0 0 0 0 0 0.4200 -2.9100 0.0000 C 0 0 0 0 0 0 -1.2600 -2.9100 0.0000 N 0 0 0 0 0 0 -1.2600 -1.9400 0.0000 C 0 0 0 0 0 0 -2.1000 -1.4500 0.0000 C 0 0 0 0 0 0 -2.1000 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 0.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 7 1 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 15 2 0 5 4 1 0 5 6 1 1 5 7 1 0 5 12 1 0 7 8 1 6 7 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (8324) R736651 > (8324) C14H16N3O > (8324) 242.300659179688 > (8324) > (8324) 105 > (8324) D > (8324) 2 > (8324) MyriaScreenII > (8324) http://myriascreen.com/ > (8324) c12c3[n](C[C@@H]4([C@@H]1(C=C(CN4)CO)))c[nH]c3ccc2 > (8324) > (8324) 4 > (8324) 4 > (8324) 2 > (8324) -3.61201572418213 > (8324) 2.20563983917236 > (8324) 1 > (8324) 3 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -2.4500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.4500 -1.1800 0.0000 C 0 0 0 0 0 0 -0.8200 -1.1800 0.0000 C 0 0 0 0 0 0 -0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6300 0.2400 0.0000 C 0 0 0 0 0 0 -1.6300 1.1800 0.0000 O 0 0 0 0 0 0 0.0000 0.2400 0.0000 S 0 0 0 0 0 0 0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 1.6300 0.2400 0.0000 N 0 0 0 0 0 0 2.4500 -0.2400 0.0000 C 0 0 0 0 0 0 1.6300 1.1800 0.0000 C 0 0 0 0 0 0 0.8200 -1.1800 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 9 11 1 0 M END > (8325) R737801 > (8325) C8H13NOS2 > (8325) 203.329360961914 > (8325) > (8325) 105 > (8325) E > (8325) 2 > (8325) MyriaScreenII > (8325) http://myriascreen.com/ > (8325) C1CCC(C1=O)SC(N(C)C)=S > (8325) 2-[(dimethylamino)thioxomethylthio]cyclopentan-1-one > (8325) 2 > (8325) 4 > (8325) 2 > (8325) -3.41903495788574 > (8325) 1.75677537918091 > (8325) 1 > (8325) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 15 0 0 0 0 0 0 0 0999 V2000 -1.3000 1.5000 0.0000 N 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 S 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 S 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -2.1600 2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 16 1 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (8326) R738042 > (8326) C13H27NS2 > (8326) 261.496124267578 > (8326) > (8326) 105 > (8326) F > (8326) 2 > (8326) MyriaScreenII > (8326) http://myriascreen.com/ > (8326) N(C(SCCCCCCCCCC)=S)(C)C > (8326) (dimethylamino)decylthiomethane-1-thione > (8326) 1 > (8326) 3 > (8326) 10 > (8326) -5.11511278152466 > (8326) 6.025803565979 > (8326) 0 > (8326) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -2.6800 -1.7000 0.0000 C 0 0 0 0 0 0 -1.6700 -1.7000 0.0000 C 0 0 0 0 0 0 -1.4600 -0.7200 0.0000 C 0 0 0 0 0 0 -0.5100 -0.5100 0.0000 C 0 0 0 0 0 0 -0.5100 0.5100 0.0000 C 0 0 0 0 0 0 -1.4900 0.7300 0.0000 C 0 0 0 0 0 0 -1.7000 1.7000 0.0000 C 0 0 0 0 0 0 -2.7200 1.7000 0.0000 C 0 0 0 0 0 0 -2.9400 0.7300 0.0000 C 0 0 0 0 0 0 -3.8700 0.4700 0.0000 C 0 0 0 0 0 0 -3.8700 -0.5100 0.0000 C 0 0 0 0 0 0 -2.9100 -0.7200 0.0000 C 0 0 0 0 0 0 0.3600 -1.0100 0.0000 N 0 0 0 0 0 0 0.3600 -2.0300 0.0000 C 0 0 0 0 0 0 1.2400 -2.5300 0.0000 C 0 0 0 0 0 0 1.2400 -3.5500 0.0000 C 0 0 0 0 0 0 2.1200 -4.0500 0.0000 C 0 0 0 0 0 0 0.3800 -4.0400 0.0000 O 0 0 0 0 0 0 -0.5000 -2.5300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 13 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 1 0 14 19 2 0 15 16 1 0 16 17 1 0 16 18 2 0 M END > (8327) R738670 > (8327) C16H29NO2 > (8327) 267.411804199219 > (8327) > (8327) 105 > (8327) G > (8327) 2 > (8327) MyriaScreenII > (8327) http://myriascreen.com/ > (8327) C1CCC(CCCCCCCC1)NC(CC(C)=O)=O > (8327) N-cyclododecyl-3-oxobutanamide > (8327) 3 > (8327) 4 > (8327) 3 > (8327) -4.5318660736084 > (8327) 4.29793357849121 > (8327) 2 > (8327) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.4300 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5700 0.0000 C 0 0 0 0 0 0 0.4300 -1.0700 0.0000 N 0 0 0 0 0 0 1.3000 -0.5700 0.0000 C 0 0 0 0 0 0 1.3000 0.4300 0.0000 C 0 0 0 0 0 0 0.4300 0.9300 0.0000 C 0 0 0 0 0 0 0.4300 1.9300 0.0000 C 0 0 0 0 0 0 2.1700 -1.0700 0.0000 C 0 0 0 0 0 0 2.1700 -0.0700 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0700 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5700 0.0000 C 0 0 0 0 0 0 -2.1700 0.4300 0.0000 C 0 0 0 0 0 0 -1.3000 0.9300 0.0000 C 0 0 0 0 0 0 0.4200 -1.9300 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 8 1 0 4 9 1 0 5 6 2 0 6 7 1 0 10 11 2 0 11 12 1 0 12 13 2 0 M END > (8328) R739235 > (8328) C12H16ClN > (8328) 209.718475341797 > (8328) > (8328) 105 > (8328) H > (8328) 2 > (8328) MyriaScreenII > (8328) http://myriascreen.com/ > (8328) c12c(NC(C=C1C)(C)C)cccc2.Cl > (8328) 2,2,4-trimethyl-1,2-dihydroquinoline, chloride > (8328) 1 > (8328) 4 > (8328) 0 > (8328) -4.27354192733765 > (8328) 4.57263374328613 > (8328) 0 > (8328) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 N 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 N 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 2.0000 0.0000 O 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 N 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 4.7600 1.0000 0.0000 Cl 0 0 0 0 0 0 3.0300 -2.0000 0.0000 Cl 0 0 0 0 0 0 0.4300 -0.5000 0.0000 O 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 17 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (8329) R743704 > (8329) C16H11Cl2N3O2 > (8329) 348.187774658203 > (8329) > (8329) 105 > (8329) A > (8329) 3 > (8329) MyriaScreenII > (8329) http://myriascreen.com/ > (8329) c12c(ncn(c1=O)CC(Nc1cc(cc(c1)Cl)Cl)=O)cccc2 > (8329) N-(3,5-dichlorophenyl)-2-(4-oxo(3-hydroquinazolin-3-yl))acetamide > (8329) 5 > (8329) 4 > (8329) 2 > (8329) -4.15062379837036 > (8329) 2.51647639274597 > (8329) 2 > (8329) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 N 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 N 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 Cl 0 0 0 0 0 0 3.4600 -2.0000 0.0000 Cl 0 0 0 0 0 0 0.8700 -0.5000 0.0000 O 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (8330) R743712 > (8330) C16H11Cl2N3O2 > (8330) 348.187774658203 > (8330) > (8330) 105 > (8330) B > (8330) 3 > (8330) MyriaScreenII > (8330) http://myriascreen.com/ > (8330) c12c(ncn(c1=O)CC(Nc1cc(ccc1Cl)Cl)=O)cccc2 > (8330) N-(2,5-dichlorophenyl)-2-(4-oxo(3-hydroquinazolin-3-yl))acetamide > (8330) 5 > (8330) 4 > (8330) 2 > (8330) -4.09906482696533 > (8330) 2.35368227958679 > (8330) 2 > (8330) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 N 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 N 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 2.2500 0.0000 O 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 N 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 O 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 21 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 20 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (8331) R743739 > (8331) C20H15N3O2 > (8331) 329.358123779297 > (8331) > (8331) 105 > (8331) C > (8331) 3 > (8331) MyriaScreenII > (8331) http://myriascreen.com/ > (8331) c12c(ncn(c1=O)CC(Nc1c3c(ccc1)cccc3)=O)cccc2 > (8331) N-naphthyl-2-(4-oxo(3-hydroquinazolin-3-yl))acetamide > (8331) 5 > (8331) 4 > (8331) 2 > (8331) -4.37163591384888 > (8331) 2.74082088470459 > (8331) 2 > (8331) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7500 0.0000 N 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 N 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 2.2500 0.0000 O 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.7500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 4.7600 -0.7500 0.0000 C 0 0 0 0 0 0 4.7600 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -2.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 O 0 0 0 0 0 0 -3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 -4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 0.7500 0.0000 C 0 0 0 0 0 0 -3.9000 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 21 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 20 1 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (8332) R743747 > (8332) C20H15N3O2 > (8332) 329.358123779297 > (8332) > (8332) 105 > (8332) D > (8332) 3 > (8332) MyriaScreenII > (8332) http://myriascreen.com/ > (8332) c12c(ncn(c1=O)CC(Nc1cc3c(cc1)cccc3)=O)cccc2 > (8332) N-(2-naphthyl)-2-(4-oxo(3-hydroquinazolin-3-yl))acetamide > (8332) 5 > (8332) 4 > (8332) 2 > (8332) -4.35556030273438 > (8332) 2.68510246276855 > (8332) 2 > (8332) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 N 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 4.7600 -1.5000 0.0000 Br 0 0 0 0 0 0 0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 C 0 0 0 0 0 0 -4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.7600 0.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 18 2 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (8333) R744514 > (8333) C16H12BrN3O2 > (8333) 358.194305419922 > (8333) > (8333) 105 > (8333) E > (8333) 3 > (8333) MyriaScreenII > (8333) http://myriascreen.com/ > (8333) c12c(ncn(c1=O)CC(Nc1ccc(cc1)Br)=O)cccc2 > (8333) N-(4-bromophenyl)-2-(4-oxo(3-hydroquinazolin-3-yl))acetamide > (8333) 5 > (8333) 4 > (8333) 2 > (8333) -3.97701549530029 > (8333) 2.12167906761169 > (8333) 2 > (8333) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -2.1100 1.2200 0.0000 C 0 0 0 0 0 0 -2.1100 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 1.2200 0.0000 C 0 0 0 0 0 0 -1.2600 1.7000 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 -1.2600 -1.2200 0.0000 C 0 0 0 0 0 0 -2.1100 -1.7000 0.0000 C 0 0 0 0 0 0 -2.9500 -1.2200 0.0000 N 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 1.2200 0.0000 O 0 0 0 0 0 0 2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 2.9500 -1.7000 0.0000 C 0 0 0 0 0 0 3.7900 -1.2200 0.0000 C 0 0 0 0 0 0 3.7900 -0.2400 0.0000 C 0 0 0 0 0 0 2.9500 0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7900 0.2400 0.0000 C 0 0 0 0 0 0 -3.7900 1.2200 0.0000 C 0 0 0 0 0 0 -2.9500 1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 9 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 3 0 12 13 2 0 12 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (8334) R744662 > (8334) C20H12N2O > (8334) 296.328155517578 > (8334) > (8334) 105 > (8334) F > (8334) 3 > (8334) MyriaScreenII > (8334) http://myriascreen.com/ > (8334) c12c(c3n(cc1)c(cc3C#N)C(=O)c1ccccc1)cccc2 > (8334) 8-(phenylcarbonyl)-7-hydropyrrolo[2,1-a]isoquinoline-10-carbonitrile > (8334) 3 > (8334) 4 > (8334) 1 > (8334) -4.95486927032471 > (8334) 4.82210397720337 > (8334) 1 > (8334) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8700 1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 N 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 N 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 N 0 0 0 0 0 0 1.7300 -0.5000 0.0000 N 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 1.5000 0.0000 C 0 0 0 0 0 0 3.4600 2.5000 0.0000 C 0 0 0 0 0 0 2.6000 3.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -3.0000 0.0000 Cl 0 0 0 0 0 0 -2.6000 1.0000 0.0000 O 0 0 0 0 0 0 -1.7300 1.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 21 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 21 22 1 0 M END > (8335) R745782 > (8335) C15H20ClN5O > (8335) 321.809600830078 > (8335) > (8335) 105 > (8335) G > (8335) 3 > (8335) MyriaScreenII > (8335) http://myriascreen.com/ > (8335) n1c(nc(nc1N)NCCCCC)c1c(ccc(c1)Cl)OC > (8335) [4-amino-6-(5-chloro-2-methoxyphenyl)(1,3,5-triazin-2-yl)]pentylamine > (8335) 6 > (8335) 4 > (8335) 6 > (8335) -4.57368230819702 > (8335) 4.25477123260498 > (8335) 1 > (8335) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.7500 0.0000 N 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 N 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.7500 0.0000 N 0 0 0 0 0 0 1.3000 -0.2500 0.0000 S 0 0 0 0 0 0 1.3000 0.7500 0.0000 O 0 0 0 0 0 0 1.3000 -1.2500 0.0000 O 0 0 0 0 0 0 2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -2.2500 0.0000 C 0 0 0 0 0 0 3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -0.7500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 4.7600 -2.2500 0.0000 N 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 N 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -0.7500 0.0000 C 0 0 0 0 0 0 -4.7600 -1.7500 0.0000 O 0 0 0 0 0 0 -3.9000 -2.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (8336) R745898 > (8336) C15H19N5O3S > (8336) 349.413757324219 > (8336) > (8336) 105 > (8336) H > (8336) 3 > (8336) MyriaScreenII > (8336) http://myriascreen.com/ > (8336) n1c(nc(cc1C)NS(=O)(=O)c1ccc(cc1)N)N1CCOCC1 > (8336) [(4-aminophenyl)sulfonyl](6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amine > (8336) 8 > (8336) 4 > (8336) 0 > (8336) -3.38323163986206 > (8336) -2.23301257938147E-02 > (8336) 3 > (8336) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -2.9200 0.0000 0.0000 N 0 0 0 0 0 0 -2.9200 -0.9600 0.0000 C 0 0 0 0 0 0 -2.0900 -1.4500 0.0000 N 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 -1.2500 0.0000 0.0000 C 0 0 0 0 0 0 -2.0900 0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 1.4500 0.0000 N 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 0.4200 -0.9600 0.0000 C 0 0 0 0 0 0 1.2500 -1.4500 0.0000 C 0 0 0 0 0 0 2.0900 -0.9600 0.0000 C 0 0 0 0 0 0 2.0900 0.0000 0.0000 C 0 0 0 0 0 0 1.2500 0.4800 0.0000 C 0 0 0 0 0 0 3.7600 0.0000 0.0000 O 0 0 0 0 0 0 3.7600 -0.9600 0.0000 C 0 0 0 0 0 0 2.9200 -1.4500 0.0000 O 0 0 0 0 0 0 -3.7600 -1.4500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 M END > (8337) R746088 > (8337) C12H12N4O2 > (8337) 244.253036499023 > (8337) > (8337) 105 > (8337) A > (8337) 4 > (8337) MyriaScreenII > (8337) http://myriascreen.com/ > (8337) n1c(ncc(c1N)Cc1ccc2c(c1)OCO2)N > (8337) 5-(2H-benzo[d]1,3-dioxolen-5-ylmethyl)pyrimidine-2,4-diamine > (8337) 6 > (8337) 4 > (8337) 2 > (8337) -3.21285319328308 > (8337) 1.14705657958984 > (8337) 2 > (8337) 4 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 N 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 N 0 0 0 0 0 0 2.1700 1.5000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 S 0 0 0 0 0 0 4.7600 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 N 0 0 0 0 0 0 -0.4300 0.0000 0.0000 N 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 N 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (8338) R746134 > (8338) C10H15N5S2 > (8338) 269.394805908203 > (8338) > (8338) 105 > (8338) B > (8338) 4 > (8338) MyriaScreenII > (8338) http://myriascreen.com/ > (8338) c1c(nc(nc1)SC)NNC(NC(C=C)C)=S > (8338) [(1-methylprop-2-enyl)amino][2-(2-methylthiopyrimidin-4-yl)hydrazino]methane-1 -thione > (8338) 5 > (8338) 4 > (8338) 4 > (8338) -3.15867161750793 > (8338) 0.776111781597137 > (8338) 0 > (8338) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 N 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 N 0 0 0 0 0 0 2.1700 1.5000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 S 0 0 0 0 0 0 4.7600 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 N 0 0 0 0 0 0 -0.4300 0.0000 0.0000 N 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 N 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -4.7600 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 1 0 13 14 1 0 14 15 2 0 M END > (8339) R746150 > (8339) C9H13N5S2 > (8339) 255.367919921875 > (8339) > (8339) 105 > (8339) C > (8339) 4 > (8339) MyriaScreenII > (8339) http://myriascreen.com/ > (8339) c1c(nc(nc1)SC)NNC(NCC=C)=S > (8339) [2-(2-methylthiopyrimidin-4-yl)hydrazino](prop-2-enylamino)methane-1-thione > (8339) 5 > (8339) 4 > (8339) 4 > (8339) -2.92836666107178 > (8339) 0.28028392791748 > (8339) 0 > (8339) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7500 0.0000 N 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2500 0.0000 N 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 O 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 4.7600 1.7500 0.0000 O 0 0 0 0 0 0 5.6300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 O 0 0 0 0 0 0 -4.7600 -1.7500 0.0000 C 0 0 0 0 0 0 -5.6300 -1.2500 0.0000 C 0 0 0 0 0 0 -5.6300 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 20 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (8340) R747165 > (8340) C18H17N3O3 > (8340) 323.351409912109 > (8340) > (8340) 105 > (8340) D > (8340) 4 > (8340) MyriaScreenII > (8340) http://myriascreen.com/ > (8340) c12c(ncn(c1=O)CC(CNc1ccc(cc1)OC)=O)cccc2 > (8340) 3-{3-[(4-methoxyphenyl)amino]-2-oxopropyl}-3-hydroquinazolin-4-one > (8340) 6 > (8340) 4 > (8340) 4 > (8340) -3.9087221622467 > (8340) 1.41340029239655 > (8340) 3 > (8340) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -3.2800 0.0000 0.0000 C 0 0 0 0 0 0 -2.4600 -1.4200 0.0000 C 0 0 0 0 0 0 -1.6400 -0.9500 0.0000 C 0 0 0 0 0 0 -1.6400 0.0000 0.0000 N 0 0 0 0 0 0 -2.4600 0.4700 0.0000 C 0 0 0 0 0 0 -0.8200 0.4700 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.8200 0.4700 0.0000 N 0 0 0 0 0 0 1.6400 0.0000 0.0000 C 0 0 0 0 0 0 2.4600 0.4700 0.0000 N 0 0 0 0 0 0 3.2800 0.0000 0.0000 C 0 0 0 0 0 0 1.6400 -0.9500 0.0000 O 0 0 0 0 0 0 -0.8200 1.4200 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 13 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 11 1 0 M END > (8341) R747319 > (8341) C7H14N4OS > (8341) 202.280517578125 > (8341) > (8341) 105 > (8341) E > (8341) 4 > (8341) MyriaScreenII > (8341) http://myriascreen.com/ > (8341) C1CN(CC1)C(NNC(NC)=O)=S > (8341) (methylamino)-N-[(pyrrolidinylthioxomethyl)amino]carboxamide > (8341) 5 > (8341) 4 > (8341) 1 > (8341) -2.46535134315491 > (8341) -0.373665183782578 > (8341) 1 > (8341) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 1 0 0 0 0 0999 V2000 -1.9000 -1.7500 0.0000 C 0 0 0 0 0 0 -1.9000 -0.7500 0.0000 O 0 0 0 0 0 0 -2.8200 -1.7500 0.0000 O 0 0 0 0 0 0 -1.0400 -1.2000 0.0000 C 0 0 0 0 0 0 -0.1800 -1.8000 0.0000 C 0 0 0 0 0 0 0.5600 -1.1600 0.0000 C 0 0 1 0 0 0 1.1400 -0.1600 0.0000 H 0 0 0 0 0 0 1.8800 -1.9200 0.0000 C 0 0 0 0 0 0 1.8800 -1.0400 0.0000 O 0 0 0 0 0 0 2.8200 -1.9600 0.0000 O 0 0 0 0 0 0 -0.0900 -0.0300 0.0000 N 0 0 0 0 0 0 -0.0900 1.1400 0.0000 C 0 0 0 0 0 0 -0.0900 1.9600 0.0000 O 0 0 0 0 0 0 -0.7700 1.1400 0.0000 C 0 0 0 0 0 0 -1.2300 0.3400 0.0000 C 0 0 0 0 0 0 -2.1600 0.3400 0.0000 C 0 0 0 0 0 0 -2.6200 1.1500 0.0000 C 0 0 0 0 0 0 -2.1600 1.9500 0.0000 C 0 0 0 0 0 0 -1.2300 1.9500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 4 5 1 0 6 5 1 0 6 7 1 1 6 8 1 0 6 11 1 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (8342) R750093 > (8342) C12H13NO5 > (8342) 251.238952636719 > (8342) > (8342) 105 > (8342) F > (8342) 4 > (8342) MyriaScreenII > (8342) http://myriascreen.com/ > (8342) C(=O)(O)CC[C@@H](C(=O)O)NC(=O)c1ccccc1 > (8342) (2S)-2-(phenylcarbonylamino)pentanedioic acid > (8342) 6 > (8342) 4 > (8342) 6 > (8342) -2.95873880386353 > (8342) 0.976849496364594 > (8342) 5 > (8342) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -1.4000 0.0400 0.0000 C 0 0 0 0 0 0 -1.4000 -0.9500 0.0000 C 0 0 0 0 0 0 -0.5400 -1.4500 0.0000 C 0 0 0 0 0 0 0.3100 -0.9500 0.0000 C 0 0 0 0 0 0 0.3100 0.0400 0.0000 C 0 0 0 0 0 0 -0.5400 0.5400 0.0000 C 0 0 0 0 0 0 -0.0500 1.5000 0.0000 O 0 0 0 0 0 0 -0.6200 2.3000 0.0000 C 0 0 0 0 0 0 -1.0400 1.5000 0.0000 O 0 0 0 0 0 0 -2.0300 1.5000 0.0000 C 0 0 0 0 0 0 1.1700 0.5400 0.0000 C 0 0 0 0 0 0 2.0300 0.0400 0.0000 C 0 0 0 0 0 0 2.0300 1.0300 0.0000 C 0 0 0 0 0 0 1.1700 1.5200 0.0000 C 0 0 0 0 0 0 -0.0500 -2.3000 0.0000 O 0 0 0 0 0 0 0.9400 -2.3000 0.0000 C 0 0 0 0 0 0 -1.0400 -2.3000 0.0000 O 0 0 0 0 0 0 -2.0300 -2.3000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 1 0 3 15 1 0 3 17 1 0 4 5 2 0 5 6 1 0 5 11 1 0 6 7 1 0 6 9 1 0 7 8 1 0 9 10 1 0 11 12 1 0 11 13 1 0 11 14 1 0 15 16 1 0 17 18 1 0 M END > (8343) R750573 > (8343) C14H24O4 > (8343) 256.342163085938 > (8343) > (8343) 105 > (8343) G > (8343) 4 > (8343) MyriaScreenII > (8343) http://myriascreen.com/ > (8343) C1=CC(C=C(C1(OC)OC)C(C)(C)C)(OC)OC > (8343) 1-(tert-butyl)-3,3,6,6-tetramethoxycyclohexa-1,4-diene > (8343) 4 > (8343) 4 > (8343) 4 > (8343) -3.82604932785034 > (8343) 1.97834122180939 > (8343) 4 > (8343) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 0.4100 0.0000 0.0000 N 0 0 0 0 0 0 -0.4100 0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 1.4200 0.0000 C 0 0 0 0 0 0 1.2300 1.4200 0.0000 N 0 0 0 0 0 0 1.2200 0.4700 0.0000 C 0 0 0 0 0 0 2.0400 0.0000 0.0000 C 0 0 0 0 0 0 -1.2300 1.8900 0.0000 N 0 0 0 0 0 0 -2.0500 1.4200 0.0000 O 0 0 0 0 0 0 -1.2300 2.8400 0.0000 O 0 0 0 0 0 0 0.4100 -0.9500 0.0000 C 0 0 0 0 0 0 1.2300 -1.4200 0.0000 C 0 0 0 0 0 0 1.2300 -2.3700 0.0000 C 0 0 0 0 0 0 2.0500 -2.8400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 1 0 7 9 2 0 10 11 1 0 11 12 1 0 12 13 3 0 M CHG 2 7 1 8 -1 M END > (8344) R750719 > (8344) C7H8N4O2 > (8344) 180.166275024414 > (8344) > (8344) 105 > (8344) H > (8344) 4 > (8344) MyriaScreenII > (8344) http://myriascreen.com/ > (8344) n1(cc(nc1C)[N+]([O-])=O)CCC#N > (8344) 3-(2-methyl-4-nitroimidazolyl)propanenitrile > (8344) 6 > (8344) 4 > (8344) 2 > (8344) -2.77004194259644 > (8344) 0.236391171813011 > (8344) 2 > (8344) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 1 0 0 0 0 0999 V2000 1.2200 -1.4100 0.0000 S 0 0 0 0 0 0 0.4100 -0.9400 0.0000 C 0 0 0 0 0 0 0.4100 0.0000 0.0000 C 0 0 2 0 0 0 0.4100 0.6500 0.0000 H 0 0 0 0 0 0 2.0300 0.0000 0.0000 N 0 0 0 0 0 0 2.0300 -0.9400 0.0000 C 0 0 0 0 0 0 2.8400 -1.4100 0.0000 O 0 0 0 0 0 0 -0.4000 0.4700 0.0000 C 0 0 0 0 0 0 -1.2200 0.0000 0.0000 O 0 0 0 0 0 0 -2.0300 0.4700 0.0000 C 0 0 0 0 0 0 -2.8400 0.0000 0.0000 C 0 0 0 0 0 0 -0.4000 1.4100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 3 2 1 0 3 4 1 6 3 5 1 0 3 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 1 0 M END > (8345) R751480 > (8345) C6H9NO3S > (8345) 175.208404541016 > (8345) > (8345) 105 > (8345) A > (8345) 5 > (8345) MyriaScreenII > (8345) http://myriascreen.com/ > (8345) S1C[C@H](NC1=O)C(OCC)=O > (8345) ethyl (4R)-2-oxo-1,3-thiazolidine-4-carboxylate > (8345) 4 > (8345) 4 > (8345) 2 > (8345) -2.67384076118469 > (8345) 0.343090265989304 > (8345) 3 > (8345) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 22 0 0 1 0 0 0 0 0999 V2000 -3.0300 1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 0.7500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 2 0 0 0 -0.7400 1.0700 0.0000 H 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 1 0 0 0 -1.3000 2.4000 0.0000 H 0 0 0 0 0 0 -2.1700 2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 2.2500 0.0000 N 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 2.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 2.2500 0.0000 C 0 0 0 0 0 0 2.1700 0.7500 0.0000 C 0 0 0 0 0 0 2.1700 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 1 0 2 3 1 0 4 3 1 0 4 5 1 1 4 6 1 0 4 16 1 0 6 7 1 6 6 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 M END > (8346) R751545 > (8346) C18H38N2 > (8346) 282.513214111328 > (8346) > (8346) 105 > (8346) B > (8346) 5 > (8346) MyriaScreenII > (8346) http://myriascreen.com/ > (8346) C1CC[C@H]([C@@H](C1)NCCC(C)(C)C)NCCC(C)(C)C > (8346) {(1R,2R)-2-[(3,3-dimethylbutyl)amino]cyclohexyl}(3,3-dimethylbutyl)amine > (8346) 2 > (8346) 4 > (8346) 4 > (8346) -5.06410694122314 > (8346) 5.73111248016357 > (8346) 0 > (8346) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 1 0 0 0 0 0999 V2000 -0.4200 2.4500 0.0000 C 0 0 0 0 0 0 -0.4200 1.4700 0.0000 C 0 0 0 0 0 0 0.4200 0.9800 0.0000 C 0 0 1 0 0 0 -0.4200 0.4900 0.0000 H 0 0 0 0 0 0 1.2700 1.4700 0.0000 N 0 0 0 0 0 0 1.2700 2.4500 0.0000 C 0 0 0 0 0 0 0.4200 2.9300 0.0000 C 0 0 0 0 0 0 2.1200 0.9800 0.0000 C 0 0 0 0 0 0 2.1200 0.0000 0.0000 C 0 0 1 0 0 0 2.9700 0.4900 0.0000 H 0 0 0 0 0 0 1.2700 -0.4900 0.0000 C 0 0 2 0 0 0 0.4200 -0.9800 0.0000 H 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 1.2700 -1.4700 0.0000 C 0 0 0 0 0 0 2.1200 -1.9600 0.0000 C 0 0 0 0 0 0 2.9700 -1.4700 0.0000 O 0 0 0 0 0 0 2.9700 -0.4900 0.0000 C 0 0 2 0 0 0 3.5300 -0.8100 0.0000 H 0 0 0 0 0 0 3.8100 0.0000 0.0000 C 0 0 0 0 0 0 0.4200 -1.9600 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4700 0.0000 O 0 0 0 0 0 0 -1.2700 -1.9600 0.0000 C 0 0 0 0 0 0 0.4200 -2.9300 0.0000 O 0 0 0 0 0 0 -1.2700 0.9800 0.0000 N 0 0 0 0 0 0 -2.1200 1.4700 0.0000 C 0 0 0 0 0 0 -2.1200 2.4500 0.0000 C 0 0 0 0 0 0 -2.9700 2.9300 0.0000 C 0 0 0 0 0 0 -3.8100 2.4500 0.0000 C 0 0 0 0 0 0 -3.8100 1.4700 0.0000 C 0 0 0 0 0 0 -2.9700 0.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 26 1 0 3 2 1 0 2 24 1 0 3 4 1 6 3 5 1 0 3 13 1 0 5 6 1 0 5 8 1 0 6 7 1 0 9 8 1 0 9 10 1 1 9 11 1 0 9 17 1 0 11 12 1 6 11 13 1 0 11 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 17 16 1 0 17 18 1 1 17 19 1 0 20 21 1 0 20 23 2 0 21 22 1 0 24 25 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (8347) R751618 > (8347) C21H24N2O3 > (8347) 352.433227539063 > (8347) > (8347) 105 > (8347) C > (8347) 5 > (8347) MyriaScreenII > (8347) http://myriascreen.com/ > (8347) c12c([C@H]3(N(CC1)C[C@H]1([C@H](C3)(C(=CO[C@H]1C)C(OC)=O))))[nH]c1c2cccc1 > (8347) methyl (5S,8aS,9aS,4aR)-5-methyl-1,4,9,4a,8a,9a-hexahydro-5H-indolo[2,3-a]pyra no[3,4-g]quinolizine-8-carboxylate > (8347) 5 > (8347) 4 > (8347) 2 > (8347) -5.02299070358276 > (8347) 4.48862504959106 > (8347) 3 > (8347) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.5600 0.3700 0.0000 C 0 0 0 0 0 0 -2.5600 -0.6300 0.0000 C 0 0 0 0 0 0 -1.6900 -1.1200 0.0000 C 0 0 0 0 0 0 -0.8300 -0.6300 0.0000 C 0 0 0 0 0 0 -0.8300 0.3700 0.0000 C 0 0 0 0 0 0 -1.6900 0.8700 0.0000 C 0 0 0 0 0 0 0.1100 0.6800 0.0000 C 0 0 0 0 0 0 0.7000 -0.1300 0.0000 C 0 0 0 0 0 0 0.1100 -0.9300 0.0000 C 0 0 0 0 0 0 1.4500 0.6300 0.0000 C 0 0 0 0 0 0 1.4500 1.6200 0.0000 O 0 0 0 0 0 0 2.4500 0.6300 0.0000 O 0 0 0 0 0 0 1.5600 -0.6300 0.0000 C 0 0 0 0 0 0 1.5600 -1.6200 0.0000 O 0 0 0 0 0 0 2.5600 -0.6300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 13 1 0 10 11 2 0 10 12 1 0 13 14 2 0 13 15 1 0 M END > (8348) R752215 > (8348) C11H10O4 > (8348) 206.197998046875 > (8348) > (8348) 105 > (8348) D > (8348) 5 > (8348) MyriaScreenII > (8348) http://myriascreen.com/ > (8348) c1ccc2c(c1)CC(C2)(C(=O)O)C(=O)O > (8348) indane-2,2-dicarboxylic acid > (8348) 4 > (8348) 4 > (8348) 4 > (8348) -3.07948207855225 > (8348) 1.57383048534393 > (8348) 4 > (8348) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 4.3300 1.2500 0.0000 C 0 0 0 0 0 0 5.2000 1.7500 0.0000 C 0 0 0 0 0 0 4.3300 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 2.2500 0.0000 C 0 0 0 0 0 0 3.4600 2.7500 0.0000 O 0 0 0 0 0 0 -0.8700 1.2500 0.0000 O 0 0 0 0 0 0 -4.3300 -1.7500 0.0000 N 0 0 0 0 0 0 -5.2000 -1.2500 0.0000 O 0 0 0 0 0 0 -4.3300 -2.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 21 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 15 20 2 0 16 17 1 0 16 18 1 0 16 19 1 0 22 23 2 0 22 24 1 0 M CHG 2 22 1 24 -1 M END > (8349) R761672 > (8349) C18H18N2O4 > (8349) 326.351989746094 > (8349) > (8349) 105 > (8349) E > (8349) 5 > (8349) MyriaScreenII > (8349) http://myriascreen.com/ > (8349) c1c(ccc(c1)C(Nc1ccc(cc1)C(C(C)(C)C)=O)=O)[N+](=O)[O-] > (8349) N-[4-(2,2-dimethylpropanoyl)phenyl](4-nitrophenyl)carboxamide > (8349) 6 > (8349) 4 > (8349) 0 > (8349) -4.61151123046875 > (8349) 4.12693500518799 > (8349) 4 > (8349) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 N 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 O 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 N 0 0 0 0 0 0 3.9000 1.7500 0.0000 O 0 0 0 0 0 0 2.1700 1.7500 0.0000 O 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 0.2500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 M CHG 2 15 1 16 -1 M END > (8350) R762474 > (8350) C15H10ClN3O3 > (8350) 315.715515136719 > (8350) > (8350) 105 > (8350) F > (8350) 5 > (8350) MyriaScreenII > (8350) http://myriascreen.com/ > (8350) c12c(ncn(c1=O)Cc1ccccc1[N+]([O-])=O)ccc(c2)Cl > (8350) 6-chloro-3-[(2-nitrophenyl)methyl]-3-hydroquinazolin-4-one > (8350) 6 > (8350) 4 > (8350) 2 > (8350) -4.24309921264648 > (8350) 3.02539229393005 > (8350) 3 > (8350) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.2500 0.0000 S 0 0 0 0 0 0 -1.6800 0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 1.7100 0.0000 N 0 0 0 0 0 0 0.0000 1.7100 0.0000 N 0 0 0 0 0 0 0.0000 0.7300 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 S 0 0 0 0 0 0 1.6800 0.7300 0.0000 C 0 0 0 0 0 0 2.5300 0.2400 0.0000 C 0 0 0 0 0 0 2.5200 -0.7300 0.0000 O 0 0 0 0 0 0 3.3700 0.7300 0.0000 C 0 0 0 0 0 0 4.2100 0.2400 0.0000 C 0 0 0 0 0 0 5.0600 0.7300 0.0000 C 0 0 0 0 0 0 5.0600 1.7000 0.0000 C 0 0 0 0 0 0 4.2100 2.1900 0.0000 C 0 0 0 0 0 0 3.3700 1.7000 0.0000 C 0 0 0 0 0 0 5.9000 2.1900 0.0000 F 0 0 0 0 0 0 -2.5300 0.2500 0.0000 C 0 0 0 0 0 0 -3.3700 0.7300 0.0000 C 0 0 0 0 0 0 -4.2100 0.2500 0.0000 C 0 0 0 0 0 0 -4.2100 -0.7300 0.0000 C 0 0 0 0 0 0 -3.3700 -1.2100 0.0000 C 0 0 0 0 0 0 -2.5300 -0.7300 0.0000 C 0 0 0 0 0 0 -5.0600 -1.2100 0.0000 N 0 0 0 0 0 0 -5.9000 -0.7300 0.0000 O 0 0 0 0 0 0 -5.0600 -2.1900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 17 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 2 0 23 25 1 0 M CHG 2 23 1 25 -1 M END > (8351) R770019 > (8351) C16H12FN3O3S2 > (8351) 377.420104980469 > (8351) > (8351) 105 > (8351) G > (8351) 5 > (8351) MyriaScreenII > (8351) http://myriascreen.com/ > (8351) s1c(nnc1SCC(O)c1ccc(cc1)F)c1ccc(cc1)[N+](=O)[O-] > (8351) 1-(4-fluorophenyl)-2-[5-(4-nitrophenyl)(1,3,4-thiadiazol-2-ylthio)]ethan-1-ol > (8351) 6 > (8351) 4 > (8351) 4 > (8351) -4.61984443664551 > (8351) 3.7923321723938 > (8351) 3 > (8351) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.9400 0.4800 0.0000 N 0 0 0 0 0 0 -2.9400 -0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9700 0.0000 N 0 0 0 0 0 0 -1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 1.9400 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 1.2600 -0.9700 0.0000 Cl 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 2.1000 0.4800 0.0000 C 0 0 0 0 0 0 2.1000 -0.4800 0.0000 C 0 0 0 0 0 0 2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 3.7800 -0.4800 0.0000 C 0 0 0 0 0 0 3.7800 0.4800 0.0000 C 0 0 0 0 0 0 2.9400 0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 C 0 0 0 0 0 0 -3.7800 -0.9700 0.0000 O 0 0 0 0 0 0 -3.7800 0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (8352) R770876 > (8352) C14H13ClN4O2 > (8352) 304.735687255859 > (8352) > (8352) 105 > (8352) H > (8352) 5 > (8352) MyriaScreenII > (8352) http://myriascreen.com/ > (8352) n1(c(n(c2c(c1=O)n(c(n2)Cl)Cc1ccccc1)C)=O)C > (8352) 8-chloro-1,3-dimethyl-7-benzyl-1,3,7-trihydropurine-2,6-dione > (8352) 6 > (8352) 4 > (8352) 1 > (8352) -4.08498096466064 > (8352) 2.4265410900116 > (8352) 2 > (8352) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.0700 0.0000 C 0 0 0 0 0 0 -3.4600 -0.9300 0.0000 C 0 0 0 0 0 0 -2.6000 -1.4300 0.0000 S 0 0 0 0 0 0 -1.7300 -0.9300 0.0000 C 0 0 0 0 0 0 -1.7300 0.0700 0.0000 C 0 0 0 0 0 0 -2.6000 0.5700 0.0000 N 0 0 0 0 0 0 -0.8700 0.5700 0.0000 N 0 0 0 0 0 0 0.0000 0.0700 0.0000 C 0 0 0 0 0 0 0.0000 -0.9300 0.0000 C 0 0 0 0 0 0 0.8700 -1.4300 0.0000 C 0 0 0 0 0 0 1.7300 -0.9300 0.0000 C 0 0 0 0 0 0 1.7300 0.0700 0.0000 C 0 0 0 0 0 0 0.8700 0.5700 0.0000 C 0 0 0 0 0 0 2.6000 -1.4300 0.0000 O 0 0 0 0 0 0 3.4600 -0.9300 0.0000 C 0 0 0 0 0 0 -2.6100 1.4300 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 M END > (8353) R771546 > (8353) C11H15BrN2OS > (8353) 303.222991943359 > (8353) > (8353) 105 > (8353) A > (8353) 6 > (8353) MyriaScreenII > (8353) http://myriascreen.com/ > (8353) C1CSCC(=N1)Nc1ccc(cc1)OC.Br > (8353) 2,3-dihydro-6H-1,4-thiazin-5-yl(4-methoxyphenyl)amine, bromide > (8353) 3 > (8353) 4 > (8353) 0 > (8353) -4.27478790283203 > (8353) 4.00594902038574 > (8353) 1 > (8353) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 1.2500 -1.2100 0.0000 C 0 0 0 0 0 0 2.0900 -1.6900 0.0000 N 0 0 0 0 0 0 2.9200 -1.2100 0.0000 C 0 0 0 0 0 0 2.9200 -0.2400 0.0000 N 0 0 0 0 0 0 2.0900 0.2400 0.0000 C 0 0 0 0 0 0 2.0900 1.2100 0.0000 O 0 0 0 0 0 0 3.7600 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 -1.6900 0.0000 S 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2500 0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9200 0.2400 0.0000 C 0 0 0 0 0 0 -2.9200 1.2100 0.0000 C 0 0 0 0 0 0 -2.0900 1.6900 0.0000 C 0 0 0 0 0 0 -1.2500 1.2100 0.0000 C 0 0 0 0 0 0 -3.7600 1.6900 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (8354) R780464 > (8354) C12H8ClN3OS > (8354) 277.733825683594 > (8354) > (8354) 105 > (8354) B > (8354) 6 > (8354) MyriaScreenII > (8354) http://myriascreen.com/ > (8354) c12c(ncn(c1=O)N)scc2c1ccc(cc1)Cl > (8354) 3-amino-5-(4-chlorophenyl)-3-hydrothiopheno[2,3-d]pyrimidin-4-one > (8354) 4 > (8354) 4 > (8354) 0 > (8354) -3.65997815132141 > (8354) 2.02451729774475 > (8354) 1 > (8354) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 O 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 N 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 S 0 0 0 0 0 0 -0.8700 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 3.4600 -0.5000 0.0000 O 0 0 0 0 0 0 2.6000 -2.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 2 0 15 17 1 0 M CHG 2 15 1 17 -1 M END > (8355) R781193 > (8355) C10H12N2O4S > (8355) 256.282348632813 > (8355) > (8355) 105 > (8355) C > (8355) 6 > (8355) MyriaScreenII > (8355) http://myriascreen.com/ > (8355) C1OCCN(C1)S(=O)c1ccc(cc1)[N+](=O)[O-] > (8355) 1-(morpholin-4-ylsulfinyl)-4-nitrobenzene > (8355) 6 > (8355) 4 > (8355) 0 > (8355) -3.83625078201294 > (8355) 2.66302347183228 > (8355) 4 > (8355) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.9400 1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 S 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 N 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.2100 0.0000 O 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 2.1000 0.2400 0.0000 C 0 0 0 0 0 0 3.7900 0.2400 0.0000 N 0 0 0 0 0 0 4.6300 -0.2400 0.0000 O 0 0 0 0 0 0 3.7900 1.2100 0.0000 O 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -1.7000 0.0000 N 0 0 0 0 0 0 -3.7900 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6300 0.2400 0.0000 C 0 0 0 0 0 0 -4.6300 1.2100 0.0000 C 0 0 0 0 0 0 -3.7900 1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 18 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 2 0 18 19 3 0 20 21 2 0 21 22 1 0 22 23 2 0 M CHG 2 15 1 16 -1 M END > (8356) R781800 > (8356) C16H9N3O3S > (8356) 323.331878662109 > (8356) > (8356) 105 > (8356) D > (8356) 6 > (8356) MyriaScreenII > (8356) http://myriascreen.com/ > (8356) c12c(sc(n2)/C(=C(/O)c2cccc(c2)[N+]([O-])=O)C#N)cccc1 > (8356) (2Z)-2-benzothiazol-2-yl-3-hydroxy-3-(3-nitrophenyl)prop-2-enenitrile > (8356) 6 > (8356) 4 > (8356) 3 > (8356) -4.44627857208252 > (8356) 3.59430313110352 > (8356) 3 > (8356) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -4.1100 0.3700 0.0000 C 0 0 0 0 0 0 -4.1100 -0.6000 0.0000 C 0 0 0 0 0 0 -3.2700 -1.0900 0.0000 C 0 0 0 0 0 0 -2.4300 -0.6000 0.0000 C 0 0 0 0 0 0 -2.4300 0.3700 0.0000 C 0 0 0 0 0 0 -3.2700 0.8500 0.0000 C 0 0 0 0 0 0 -1.5000 0.6700 0.0000 C 0 0 0 0 0 0 -0.9300 -0.1200 0.0000 N 0 0 0 0 0 0 -1.5000 -0.9000 0.0000 C 0 0 0 0 0 0 -1.2000 -1.8200 0.0000 O 0 0 0 0 0 0 -0.0900 0.3700 0.0000 C 0 0 0 0 0 0 0.7500 -0.1200 0.0000 C 0 0 0 0 0 0 1.5900 0.3700 0.0000 C 0 0 0 0 0 0 1.5900 1.3400 0.0000 C 0 0 0 0 0 0 0.7500 1.8200 0.0000 C 0 0 0 0 0 0 -0.0900 1.3400 0.0000 C 0 0 0 0 0 0 3.2700 1.3400 0.0000 N 0 0 0 0 0 0 3.2700 0.3700 0.0000 C 0 0 0 0 0 0 2.4300 -0.1200 0.0000 S 0 0 0 0 0 0 4.1100 -0.1200 0.0000 S 0 0 0 0 0 0 -1.2000 1.5900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 21 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 19 1 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 18 19 1 0 18 20 2 0 M END > (8357) R785865 > (8357) C15H8N2O2S2 > (8357) 312.372802734375 > (8357) > (8357) 105 > (8357) E > (8357) 6 > (8357) MyriaScreenII > (8357) http://myriascreen.com/ > (8357) c1ccc2c(c1)C(N(C2=O)c1cc2c(cc1)[nH]c(s2)=S)=O > (8357) 2-(2-thioxo-3-hydrobenzothiazol-6-yl)benzo[c]azoline-1,3-dione > (8357) 4 > (8357) 4 > (8357) 0 > (8357) -3.61404895782471 > (8357) 0.996610164642334 > (8357) 2 > (8357) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -3.3200 -0.4800 0.0000 C 0 0 0 0 0 0 -2.4900 -0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -2.4900 0.9600 0.0000 C 0 0 0 0 0 0 -3.3200 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 S 0 0 0 0 0 0 0.8300 -0.9600 0.0000 S 0 0 0 0 0 0 1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 2.4900 -0.9600 0.0000 C 0 0 0 0 0 0 3.3200 -0.4800 0.0000 C 0 0 0 0 0 0 4.1500 -0.9600 0.0000 C 0 0 0 0 0 0 3.3200 0.4800 0.0000 C 0 0 0 0 0 0 -4.1500 -0.9600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 M END > (8358) R785989 > (8358) C12H14N2S2 > (8358) 250.388641357422 > (8358) > (8358) 105 > (8358) F > (8358) 6 > (8358) MyriaScreenII > (8358) http://myriascreen.com/ > (8358) c1(cc2c(cc1)nc(s2)SC\C=C(\C)C)N > (8358) 2-(3-methylbut-2-enylthio)benzothiazole-6-ylamine > (8358) 2 > (8358) 4 > (8358) 3 > (8358) -4.30373477935791 > (8358) 4.03144550323486 > (8358) 0 > (8358) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.2400 0.9600 0.0000 C 0 0 0 0 0 0 -1.2400 0.0000 0.0000 C 0 0 0 0 0 0 -0.4100 -0.4800 0.0000 S 0 0 0 0 0 0 0.4100 0.0000 0.0000 C 0 0 0 0 0 0 0.4100 0.9600 0.0000 N 0 0 0 0 0 0 1.2400 -0.4800 0.0000 S 0 0 0 0 0 0 2.0700 0.0000 0.0000 C 0 0 0 0 0 0 2.9000 -0.4800 0.0000 C 0 0 0 0 0 0 3.7300 0.0000 0.0000 O 0 0 0 0 0 0 2.9000 -1.4300 0.0000 O 0 0 0 0 0 0 -2.0700 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9000 0.0000 0.0000 C 0 0 0 0 0 0 -2.9000 0.9600 0.0000 C 0 0 0 0 0 0 -2.0700 1.4300 0.0000 C 0 0 0 0 0 0 -3.7300 -0.4800 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 M END > (8359) R785997 > (8359) C9H8N2O2S2 > (8359) 240.306793212891 > (8359) > (8359) 105 > (8359) G > (8359) 6 > (8359) MyriaScreenII > (8359) http://myriascreen.com/ > (8359) c12c(sc(n2)SCC(O)=O)cc(cc1)N > (8359) 2-(6-aminobenzothiazol-2-ylthio)acetic acid > (8359) 4 > (8359) 4 > (8359) 4 > (8359) -3.20041060447693 > (8359) 1.50677502155304 > (8359) 2 > (8359) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 S 0 0 0 0 0 0 2.9400 0.2400 0.0000 C 0 0 0 0 0 0 2.9400 1.2100 0.0000 N 0 0 0 0 0 0 3.7800 1.7000 0.0000 C 0 0 0 0 0 0 4.6200 1.2100 0.0000 O 0 0 0 0 0 0 3.7800 -0.2400 0.0000 S 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 1.2100 0.0000 C 0 0 0 0 0 0 0.4200 1.7000 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 N 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 O 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7800 0.2400 0.0000 C 0 0 0 0 0 0 -4.6200 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6200 -1.2100 0.0000 C 0 0 0 0 0 0 -3.7800 -1.7000 0.0000 C 0 0 0 0 0 0 -2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 12 1 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (8360) R786020 > (8360) C15H12N2O2S2 > (8360) 316.404571533203 > (8360) > (8360) 105 > (8360) H > (8360) 6 > (8360) MyriaScreenII > (8360) http://myriascreen.com/ > (8360) c12c(sc(n2CO)=S)cc(cc1)NC(=O)c1ccccc1 > (8360) N-[3-(hydroxymethyl)-2-thioxo(3-hydrobenzothiazol-6-yl)]benzamide > (8360) 4 > (8360) 4 > (8360) 2 > (8360) -3.99563837051392 > (8360) 2.53233337402344 > (8360) 2 > (8360) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -0.0200 0.2400 0.0000 C 0 0 0 0 0 0 -0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7200 -1.7500 0.0000 C 0 0 0 0 0 0 -2.5800 -1.2500 0.0000 C 0 0 0 0 0 0 -2.5800 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7200 0.2400 0.0000 C 0 0 0 0 0 0 -1.7200 1.2600 0.0000 O 0 0 0 0 0 0 -3.4400 -1.7500 0.0000 C 0 0 0 0 0 0 -4.3100 -1.2400 0.0000 C 0 0 0 0 0 0 -5.1800 -1.7500 0.0000 C 0 0 0 0 0 0 -5.1800 -2.7600 0.0000 C 0 0 0 0 0 0 -4.3000 -3.2500 0.0000 C 0 0 0 0 0 0 -3.4400 -2.7500 0.0000 C 0 0 0 0 0 0 -0.0200 -1.7500 0.0000 N 0 0 0 0 0 0 0.8500 -1.2500 0.0000 C 0 0 0 0 0 0 0.8500 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.2700 0.0000 C 0 0 0 0 0 0 2.5800 -0.2300 0.0000 O 0 0 0 0 0 0 3.4500 0.2500 0.0000 C 0 0 0 0 0 0 4.3100 -0.2600 0.0000 C 0 0 0 0 0 0 5.1800 0.2400 0.0000 C 0 0 0 0 0 0 1.7300 1.2600 0.0000 O 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.0200 1.2400 0.0000 C 0 0 0 0 0 0 -0.8900 1.7400 0.0000 C 0 0 0 0 0 0 -0.8900 2.7400 0.0000 C 0 0 0 0 0 0 -0.0300 3.2500 0.0000 C 0 0 0 0 0 0 0.8600 2.7600 0.0000 N 0 0 0 0 0 0 0.8600 1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 25 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 2 0 16 24 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 1 0 20 21 1 0 21 22 1 0 25 26 1 0 25 30 2 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 M END > (8361) ST079138 > (8361) C25H26N2O3 > (8361) 402.493133544922 > (8361) > (8361) 105 > (8361) A > (8361) 7 > (8361) MyriaScreenII > (8361) http://myriascreen.com/ > (8361) C=12C(C(=C(C)NC1CC(c1ccccc1)CC2=O)C(OCCC)=O)c1cccnc1 > (8361) propyl 2-methyl-5-oxo-7-phenyl-4-(3-pyridyl)-1,4,6,7,8-pentahydroquinoline-3-c arboxylate > (8361) 5 > (8361) 4 > (8361) 5 > (8361) -5.37215375900269 > (8361) 4.92535591125488 > (8361) 3 > (8361) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.0600 0.7300 0.0000 C 0 0 0 0 0 0 -0.0700 1.7300 0.0000 C 0 0 0 0 0 0 -0.9300 2.2300 0.0000 C 0 0 0 0 0 0 -1.8000 1.7200 0.0000 C 0 0 0 0 0 0 -1.7900 0.7200 0.0000 C 0 0 0 0 0 0 -0.9200 0.2300 0.0000 C 0 0 0 0 0 0 0.8100 0.2200 0.0000 C 0 0 0 0 0 0 1.8100 0.2200 0.0000 N 0 0 0 0 0 0 2.1100 -0.7300 0.0000 C 0 0 0 0 0 0 1.3000 -1.3200 0.0000 S 0 0 0 0 0 0 0.5000 -0.7300 0.0000 C 0 0 0 0 0 0 -0.3700 -1.2200 0.0000 C 0 0 0 0 0 0 -1.2400 -0.7200 0.0000 O 0 0 0 0 0 0 -2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 -2.9700 -0.7100 0.0000 C 0 0 0 0 0 0 -0.3800 -2.2300 0.0000 O 0 0 0 0 0 0 2.9700 -1.2200 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 7 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 1 0 7 11 2 0 8 9 2 0 9 10 1 0 9 17 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 1 0 M END > (8362) ST079155 > (8362) C12H12N2O2S > (8362) 248.305557250977 > (8362) > (8362) 105 > (8362) B > (8362) 7 > (8362) MyriaScreenII > (8362) http://myriascreen.com/ > (8362) c1(ccccc1)c1nc(sc1C(OCC)=O)N > (8362) ethyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylate > (8362) 4 > (8362) 4 > (8362) 3 > (8362) -3.92437386512756 > (8362) 3.29594039916992 > (8362) 2 > (8362) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.9500 -0.1200 0.0000 C 0 0 0 0 0 0 -0.1700 0.3300 0.0000 C 0 0 0 0 0 0 0.4200 -0.0200 0.0000 C 0 0 0 0 0 0 1.0200 0.3300 0.0000 C 0 0 0 0 0 0 1.0200 1.6600 0.0000 O 0 0 0 0 0 0 1.8000 -0.1200 0.0000 C 0 0 0 0 0 0 2.6700 0.3800 0.0000 C 0 0 0 0 0 0 3.5500 -0.1200 0.0000 C 0 0 0 0 0 0 3.5500 -1.1500 0.0000 C 0 0 0 0 0 0 2.6700 -1.6600 0.0000 C 0 0 0 0 0 0 1.8000 -1.1500 0.0000 C 0 0 0 0 0 0 -0.1700 1.6600 0.0000 O 0 0 0 0 0 0 -0.9500 -1.1500 0.0000 C 0 0 0 0 0 0 -1.8200 -1.6600 0.0000 C 0 0 0 0 0 0 -2.7000 -1.1500 0.0000 C 0 0 0 0 0 0 -2.7000 -0.1200 0.0000 C 0 0 0 0 0 0 -1.8200 0.3800 0.0000 C 0 0 0 0 0 0 -3.5500 0.3700 0.0000 C 0 0 0 0 0 0 -0.1000 -1.6400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 17 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 13 14 1 0 13 19 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 M END > (8363) ST079162 > (8363) C16H14O3 > (8363) 254.285354614258 > (8363) > (8363) 105 > (8363) C > (8363) 7 > (8363) MyriaScreenII > (8363) http://myriascreen.com/ > (8363) c1(C(CC(=O)c2ccccc2)=O)c(ccc(c1)C)O > (8363) 1-(2-hydroxy-5-methylphenyl)-3-phenylpropane-1,3-dione > (8363) 3 > (8363) 4 > (8363) 4 > (8363) -3.99562335014343 > (8363) 3.02638578414917 > (8363) 3 > (8363) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.0200 0.7300 0.0000 C 0 0 0 0 0 0 -0.8800 0.2600 0.0000 N 0 0 0 0 0 0 -0.8800 -0.7600 0.0000 C 0 0 0 0 0 0 -0.0200 -1.2600 0.0000 N 0 0 0 0 0 0 0.8700 -0.7600 0.0000 C 0 0 0 0 0 0 0.8600 0.2300 0.0000 N 0 0 0 0 0 0 1.7300 -1.2400 0.0000 N 0 0 0 0 0 0 1.7300 -2.2500 0.0000 C 0 0 0 0 0 0 2.6000 -2.7600 0.0000 C 0 0 0 0 0 0 3.4700 -2.2500 0.0000 O 0 0 0 0 0 0 3.4700 -1.2400 0.0000 C 0 0 0 0 0 0 2.6000 -0.7300 0.0000 C 0 0 0 0 0 0 -1.7500 -1.2600 0.0000 N 0 0 0 0 0 0 -2.6200 -0.7600 0.0000 C 0 0 0 0 0 0 -3.4700 -1.2600 0.0000 C 0 0 0 0 0 0 -3.4700 -2.2500 0.0000 O 0 0 0 0 0 0 -2.6200 -2.7600 0.0000 C 0 0 0 0 0 0 -1.7500 -2.2500 0.0000 C 0 0 0 0 0 0 -0.0200 1.7400 0.0000 N 0 0 0 0 0 0 -0.8800 2.2500 0.0000 C 0 0 0 0 0 0 -1.7500 2.7600 0.0000 N 0 0 0 0 0 0 0.8400 2.2400 0.0000 C 0 0 0 0 0 0 1.7000 1.7400 0.0000 C 0 0 0 0 0 0 2.5500 2.2300 0.0000 C 0 0 0 0 0 0 1.7000 0.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 3 4 2 0 3 13 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 22 1 0 20 21 3 0 22 23 1 0 23 24 1 0 23 25 1 0 M END > (8364) ST079190 > (8364) C16H25N7O2 > (8364) 347.420471191406 > (8364) > (8364) 105 > (8364) D > (8364) 7 > (8364) MyriaScreenII > (8364) http://myriascreen.com/ > (8364) c1(nc(N2CCOCC2)nc(n1)N1CCOCC1)N(C#N)CC(C)C > (8364) amino(4,6-dimorpholin-4-yl(1,3,5-triazin-2-yl))(2-methylpropyl)carbonitrile > (8364) 9 > (8364) 4 > (8364) 2 > (8364) -3.49654030799866 > (8364) -0.653443217277527 > (8364) 2 > (8364) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.9300 0.8400 0.0000 C 0 0 0 0 0 0 -1.2400 1.7900 0.0000 C 0 0 0 0 0 0 -2.2300 1.7900 0.0000 N 0 0 0 0 0 0 -2.5400 0.8400 0.0000 C 0 0 0 0 0 0 -1.7400 0.2500 0.0000 S 0 0 0 0 0 0 -3.4100 0.3400 0.0000 N 0 0 0 0 0 0 -3.4100 -0.6600 0.0000 C 0 0 0 0 0 0 -2.5400 -1.1600 0.0000 C 0 0 0 0 0 0 -2.5400 -2.1600 0.0000 C 0 0 0 0 0 0 -1.6800 -2.6600 0.0000 F 0 0 0 0 0 0 -3.4100 -2.6600 0.0000 C 0 0 0 0 0 0 -4.2800 -2.1600 0.0000 C 0 0 0 0 0 0 -4.2800 -1.1600 0.0000 C 0 0 0 0 0 0 -0.7400 2.6600 0.0000 N 0 0 0 0 0 0 -0.0600 0.3400 0.0000 C 0 0 0 0 0 0 0.8100 0.8400 0.0000 C 0 0 0 0 0 0 0.8100 1.8400 0.0000 C 0 0 0 0 0 0 1.6700 2.3400 0.0000 C 0 0 0 0 0 0 2.5400 1.8400 0.0000 C 0 0 0 0 0 0 2.5400 0.8400 0.0000 C 0 0 0 0 0 0 1.6700 0.3400 0.0000 C 0 0 0 0 0 0 3.4100 2.3400 0.0000 O 0 0 0 0 0 0 4.2800 1.8400 0.0000 C 0 0 0 0 0 0 -0.0600 -0.6600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 15 16 1 0 15 24 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 M END > (8365) ST079240 > (8365) C17H14FN3O2S > (8365) 343.381591796875 > (8365) > (8365) 105 > (8365) E > (8365) 7 > (8365) MyriaScreenII > (8365) http://myriascreen.com/ > (8365) c1(c(nc(s1)Nc1cc(F)ccc1)N)C(c1ccc(OC)cc1)=O > (8365) 4-amino-2-[(3-fluorophenyl)amino](1,3-thiazol-5-yl) 4-methoxyphenyl ketone > (8365) 5 > (8365) 4 > (8365) 1 > (8365) -4.20050239562988 > (8365) 2.89026188850403 > (8365) 2 > (8365) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.4300 -0.2300 0.0000 C 0 0 0 0 0 0 -3.2900 -0.7300 0.0000 C 0 0 0 0 0 0 -4.1600 -0.2300 0.0000 C 0 0 0 0 0 0 -4.1600 0.7700 0.0000 C 0 0 0 0 0 0 -3.2900 1.2700 0.0000 C 0 0 0 0 0 0 -2.4300 0.7700 0.0000 C 0 0 0 0 0 0 -1.4800 1.0800 0.0000 C 0 0 0 0 0 0 -0.8900 0.2700 0.0000 C 0 0 0 0 0 0 -1.4800 -0.5400 0.0000 N 0 0 0 0 0 0 -0.9800 -1.4000 0.0000 C 0 0 0 0 0 0 0.0200 -1.4000 0.0000 N 0 0 0 0 0 0 0.5200 -0.5400 0.0000 C 0 0 0 0 0 0 1.5200 -0.5400 0.0000 C 0 0 0 0 0 0 2.0200 -1.4000 0.0000 N 0 0 0 0 0 0 1.5200 -2.2700 0.0000 C 0 0 0 0 0 0 0.5200 -2.2700 0.0000 C 0 0 0 0 0 0 3.0200 -1.4000 0.0000 C 0 0 0 0 0 0 3.5200 -2.2700 0.0000 C 0 0 0 0 0 0 4.5300 -2.2700 0.0000 C 0 0 0 0 0 0 5.0300 -1.4000 0.0000 C 0 0 0 0 0 0 4.5300 -0.5400 0.0000 C 0 0 0 0 0 0 3.5200 -0.5400 0.0000 C 0 0 0 0 0 0 0.1100 0.2700 0.0000 O 0 0 0 0 0 0 -0.9800 1.9500 0.0000 O 0 0 0 0 0 0 -3.2900 2.2700 0.0000 Br 0 0 0 0 0 0 -5.0300 1.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 26 1 0 5 6 1 0 5 25 1 0 6 7 1 0 7 8 1 0 7 24 2 0 8 9 1 0 8 23 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (8366) ST079244 > (8366) C20H20BrN3O2 > (8366) 414.301818847656 > (8366) > (8366) 105 > (8366) F > (8366) 7 > (8366) MyriaScreenII > (8366) http://myriascreen.com/ > (8366) c12ccc(c(c1C(C(N2CN1CCN(CC1)c1ccccc1)=O)=O)Br)C > (8366) 4-bromo-5-methyl-1-[(4-phenylpiperazinyl)methyl]benzo[d]azoline-2,3-dione > (8366) 5 > (8366) 4 > (8366) 1 > (8366) -4.90413093566895 > (8366) 3.82600951194763 > (8366) 2 > (8366) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.2700 1.5200 0.0000 C 0 0 0 0 0 0 0.4000 1.0200 0.0000 C 0 0 0 0 0 0 0.4000 0.0100 0.0000 C 0 0 0 0 0 0 1.2700 -0.4900 0.0000 N 0 0 0 0 0 0 1.2700 -1.5000 0.0000 C 0 0 0 0 0 0 0.4000 -2.0000 0.0000 C 0 0 0 0 0 0 0.4000 -3.0100 0.0000 C 0 0 0 0 0 0 1.2700 -3.5100 0.0000 C 0 0 0 0 0 0 1.2700 -4.5100 0.0000 F 0 0 0 0 0 0 2.1500 -3.0100 0.0000 C 0 0 0 0 0 0 2.1500 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4400 -0.4900 0.0000 N 0 0 0 0 0 0 -1.3100 0.0100 0.0000 C 0 0 0 0 0 0 -1.3100 1.0200 0.0000 C 0 0 0 0 0 0 -0.4400 1.5200 0.0000 C 0 0 0 0 0 0 1.2700 2.5300 0.0000 N 0 0 0 0 0 0 2.1400 3.0400 0.0000 C 0 0 0 0 0 0 2.1400 4.0400 0.0000 C 0 0 0 0 0 0 2.9800 4.5100 0.0000 C 0 0 0 0 0 0 3.8600 4.0400 0.0000 C 0 0 0 0 0 0 4.6900 4.5100 0.0000 Cl 0 0 0 0 0 0 3.8600 3.0400 0.0000 C 0 0 0 0 0 0 2.9800 2.5300 0.0000 C 0 0 0 0 0 0 2.1500 1.0200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 24 2 0 2 3 1 0 2 15 2 0 3 4 1 0 3 12 2 0 4 5 1 0 5 6 2 0 5 11 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 17 18 2 0 17 23 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 M END > (8367) ST079333 > (8367) C18H13ClFN3O > (8367) 341.771942138672 > (8367) > (8367) 105 > (8367) G > (8367) 7 > (8367) MyriaScreenII > (8367) http://myriascreen.com/ > (8367) C(c1c(Nc2ccc(cc2)F)nccc1)(Nc1ccc(cc1)Cl)=O > (8367) N-(4-chlorophenyl){2-[(4-fluorophenyl)amino](3-pyridyl)}carboxamide > (8367) 4 > (8367) 4 > (8367) 1 > (8367) -4.41210842132568 > (8367) 3.57132148742676 > (8367) 1 > (8367) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -0.2300 0.4600 0.0000 N 0 0 0 0 0 0 -0.2100 -0.5600 0.0000 C 0 0 0 0 0 0 -1.0800 -1.0600 0.0000 N 0 0 0 0 0 0 -1.0800 -2.0500 0.0000 C 0 0 0 0 0 0 -0.2100 -2.5600 0.0000 N 0 0 0 0 0 0 0.6700 -2.0500 0.0000 C 0 0 0 0 0 0 0.6700 -1.0300 0.0000 N 0 0 0 0 0 0 1.5400 -2.5400 0.0000 N 0 0 0 0 0 0 1.6500 -3.5400 0.0000 C 0 0 0 0 0 0 2.6300 -3.7300 0.0000 C 0 0 0 0 0 0 3.0900 -2.8700 0.0000 C 0 0 0 0 0 0 2.4300 -2.1400 0.0000 C 0 0 0 0 0 0 -1.9300 -2.5600 0.0000 N 0 0 0 0 0 0 -2.0100 -3.5400 0.0000 C 0 0 0 0 0 0 -2.9500 -3.8100 0.0000 C 0 0 0 0 0 0 -3.4900 -2.9600 0.0000 C 0 0 0 0 0 0 -2.8800 -2.1800 0.0000 C 0 0 0 0 0 0 -1.0800 0.9700 0.0000 N 0 0 0 0 0 0 -0.8800 1.9500 0.0000 N 0 0 0 0 0 0 0.1100 2.0500 0.0000 C 0 0 0 0 0 0 0.5400 1.1300 0.0000 C 0 0 0 0 0 0 1.5100 0.9400 0.0000 C 0 0 0 0 0 0 1.8600 0.0000 0.0000 C 0 0 0 0 0 0 2.8400 -0.1700 0.0000 C 0 0 0 0 0 0 3.4900 0.5900 0.0000 C 0 0 0 0 0 0 3.1400 1.5100 0.0000 C 0 0 0 0 0 0 2.1500 1.6900 0.0000 C 0 0 0 0 0 0 0.6300 2.9200 0.0000 C 0 0 0 0 0 0 0.1300 3.8100 0.0000 O 0 0 0 0 0 0 1.6600 2.9200 0.0000 O 0 0 0 0 0 0 2.1500 3.7800 0.0000 C 0 0 0 0 0 0 3.1400 3.7800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 21 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 13 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 28 1 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 M END > (8368) ST079358 > (8368) C22H26N8O2 > (8368) 434.501159667969 > (8368) > (8368) 105 > (8368) H > (8368) 7 > (8368) MyriaScreenII > (8368) http://myriascreen.com/ > (8368) n1(c2nc(N3CCCC3)nc(n2)N2CCCC2)nnc(c1c1ccccc1)C(=O)OCC > (8368) ethyl 1-(4,6-dipyrrolidinyl(1,3,5-triazin-2-yl))-5-phenyl-1,2,3-triazole-4-car boxylate > (8368) 10 > (8368) 4 > (8368) 3 > (8368) -5.03480195999146 > (8368) 3.17235970497131 > (8368) 2 > (8368) 0 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 0.7700 -5.2000 0.0000 C 0 0 0 0 0 0 1.4100 -4.4400 0.0000 C 0 0 0 0 0 0 1.0700 -3.5000 0.0000 C 0 0 0 0 0 0 0.0900 -3.3300 0.0000 C 0 0 0 0 0 0 -0.5600 -4.0900 0.0000 C 0 0 0 0 0 0 -0.2100 -5.0300 0.0000 C 0 0 0 0 0 0 -1.4800 -3.7200 0.0000 C 0 0 0 0 0 0 -1.4100 -2.7200 0.0000 C 0 0 0 0 0 0 -0.4400 -2.4800 0.0000 N 0 0 0 0 0 0 -0.0700 -1.5600 0.0000 C 0 0 0 0 0 0 0.8100 -1.0900 0.0000 C 0 0 0 0 0 0 1.6600 -1.6200 0.0000 C 0 0 0 0 0 0 2.5400 -1.1500 0.0000 C 0 0 0 0 0 0 2.5800 -0.1500 0.0000 C 0 0 0 0 0 0 1.7300 0.3800 0.0000 C 0 0 0 0 0 0 0.8500 -0.0900 0.0000 C 0 0 0 0 0 0 3.4900 0.2600 0.0000 Cl 0 0 0 0 0 0 -1.6900 -2.4900 0.0000 O 0 0 0 0 0 0 -1.6600 -4.7100 0.0000 C 0 0 0 0 0 0 -2.6100 -5.0500 0.0000 C 0 0 0 0 0 0 -2.7800 -6.0500 0.0000 C 0 0 0 0 0 0 -2.0000 -6.6900 0.0000 C 0 0 0 0 0 0 -1.0500 -6.3400 0.0000 C 0 0 0 0 0 0 -0.8900 -5.3500 0.0000 C 0 0 0 0 0 0 -2.1700 -7.6800 0.0000 O 0 0 0 0 0 0 -2.4700 -3.5500 0.0000 C 0 0 0 0 0 0 -2.8100 -2.6200 0.0000 C 0 0 0 0 0 0 -3.8000 -2.4500 0.0000 C 0 0 0 0 0 0 -4.4300 -3.2200 0.0000 C 0 0 0 0 0 0 -4.0800 -4.1600 0.0000 C 0 0 0 0 0 0 -3.1000 -4.3200 0.0000 C 0 0 0 0 0 0 -5.4200 -3.0600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 19 1 0 7 26 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 26 27 2 0 26 31 1 0 27 28 1 0 28 29 2 0 29 30 1 0 29 32 1 0 30 31 2 0 M END > (8369) ST079385 > (8369) C27H20ClNO3 > (8369) 441.913452148438 > (8369) > (8369) 105 > (8369) A > (8369) 8 > (8369) MyriaScreenII > (8369) http://myriascreen.com/ > (8369) c1cc2C(C(N(c2cc1)Cc1ccc(cc1)Cl)=O)(c1ccc(O)cc1)c1ccc(cc1)O > (8369) 3,3-bis(4-hydroxyphenyl)-1-[(4-chlorophenyl)methyl]indolin-2-one > (8369) 4 > (8369) 3 > (8369) 3 > (8369) -6.04354953765869 > (8369) 7.41001558303833 > (8369) 3 > (8369) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 3.0300 0.2600 0.0000 C 0 0 0 0 0 0 3.0300 1.2600 0.0000 O 0 0 0 0 0 0 2.1700 -0.2500 0.0000 N 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 O 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 N 0 0 0 0 0 0 -3.0300 1.7500 0.0000 C 0 0 0 0 0 0 -3.8900 1.2500 0.0000 C 0 0 0 0 0 0 -3.8900 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.2900 -1.2500 0.0000 C 0 0 0 0 0 0 3.8900 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 17 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 16 1 0 8 9 1 0 8 13 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (8370) ST079403 > (8370) C13H14N2O2 > (8370) 230.26643371582 > (8370) > (8370) 105 > (8370) B > (8370) 8 > (8370) MyriaScreenII > (8370) http://myriascreen.com/ > (8370) C(=O)(NCCOc1c2ncccc2ccc1)C > (8370) N-(2-(8-quinolyloxy)ethyl)acetamide > (8370) 4 > (8370) 4 > (8370) 4 > (8370) -3.59703874588013 > (8370) 1.88588428497314 > (8370) 2 > (8370) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.6900 -2.5000 0.0000 C 0 0 0 0 0 0 0.0300 -1.7600 0.0000 C 0 0 0 0 0 0 0.3300 -0.8100 0.0000 N 0 0 0 0 0 0 -0.3400 -0.0600 0.0000 C 0 0 0 0 0 0 -0.0300 0.8900 0.0000 C 0 0 0 0 0 0 -0.6900 1.6300 0.0000 C 0 0 0 0 0 0 -1.6700 1.4200 0.0000 C 0 0 0 0 0 0 -2.3400 2.1600 0.0000 C 0 0 0 0 0 0 -2.0300 3.1100 0.0000 N 0 0 0 0 0 0 -2.6200 3.9200 0.0000 C 0 0 0 0 0 0 -2.0300 4.7300 0.0000 C 0 0 0 0 0 0 -1.0800 4.4200 0.0000 C 0 0 0 0 0 0 -1.0800 3.4300 0.0000 C 0 0 0 0 0 0 -3.3200 1.9600 0.0000 O 0 0 0 0 0 0 -1.9900 0.4700 0.0000 C 0 0 0 0 0 0 -1.3100 -0.2700 0.0000 C 0 0 0 0 0 0 -0.9500 -1.9600 0.0000 O 0 0 0 0 0 0 0.3800 -3.4500 0.0000 C 0 0 0 0 0 0 1.0500 -4.2000 0.0000 C 0 0 0 0 0 0 2.0300 -3.9900 0.0000 C 0 0 0 0 0 0 2.3400 -3.0400 0.0000 C 0 0 0 0 0 0 1.6700 -2.2900 0.0000 C 0 0 0 0 0 0 3.3200 -2.8300 0.0000 F 0 0 0 0 0 0 2.7000 -4.7300 0.0000 F 0 0 0 0 0 0 -0.5900 -3.6600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 22 2 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 2 0 6 7 1 0 7 8 1 0 7 15 2 0 8 9 1 0 8 14 2 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 1 0 15 16 1 0 18 19 2 0 18 25 1 0 19 20 1 0 20 21 2 0 20 24 1 0 21 22 1 0 21 23 1 0 M END > (8371) ST079447 > (8371) C18H15ClF2N2O2 > (8371) 364.778900146484 > (8371) > (8371) 105 > (8371) C > (8371) 8 > (8371) MyriaScreenII > (8371) http://myriascreen.com/ > (8371) c1(C(Nc2ccc(C(N3CCCC3)=O)cc2)=O)c(cc(F)c(c1)F)Cl > (8371) (2-chloro-4,5-difluorophenyl)-N-[4-(pyrrolidinylcarbonyl)phenyl]carboxamide > (8371) 4 > (8371) 4 > (8371) 1 > (8371) -4.54605150222778 > (8371) 3.76085567474365 > (8371) 2 > (8371) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.0000 0.0700 0.0000 C 0 0 0 0 0 0 -0.5000 -0.7900 0.0000 C 0 0 0 0 0 0 -1.0000 -1.6600 0.0000 C 0 0 0 0 0 0 -0.5000 -2.5200 0.0000 C 0 0 0 0 0 0 0.5000 -2.5200 0.0000 C 0 0 0 0 0 0 1.0000 -3.3900 0.0000 C 0 0 0 0 0 0 2.0000 -3.3900 0.0000 C 0 0 0 0 0 0 0.5000 -4.2600 0.0000 O 0 0 0 0 0 0 1.0000 -1.6600 0.0000 C 0 0 0 0 0 0 0.5000 -0.7900 0.0000 C 0 0 0 0 0 0 -2.0000 0.0700 0.0000 O 0 0 0 0 0 0 -0.5000 0.9400 0.0000 N 0 0 0 0 0 0 -1.0000 1.8100 0.0000 C 0 0 0 0 0 0 -0.5000 2.6700 0.0000 C 0 0 0 0 0 0 0.4900 2.7800 0.0000 C 0 0 0 0 0 0 0.7000 3.7600 0.0000 C 0 0 0 0 0 0 -0.1600 4.2600 0.0000 C 0 0 0 0 0 0 -0.9100 3.5900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 1 0 6 8 2 0 9 10 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (8372) ST079455 > (8372) C14H13NO3 > (8372) 243.262161254883 > (8372) > (8372) 105 > (8372) D > (8372) 8 > (8372) MyriaScreenII > (8372) http://myriascreen.com/ > (8372) C(NCc1occc1)(c1ccc(cc1)C(=O)C)=O > (8372) (4-acetylphenyl)-N-(2-furylmethyl)carboxamide > (8372) 4 > (8372) 4 > (8372) 2 > (8372) -3.68035888671875 > (8372) 2.16528463363647 > (8372) 3 > (8372) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.2500 0.8700 0.0000 C 0 0 0 0 0 0 -0.7500 1.7300 0.0000 C 0 0 0 0 0 0 -1.7500 1.7300 0.0000 C 0 0 0 0 0 0 -2.2500 2.6000 0.0000 C 0 0 0 0 0 0 -1.7500 3.4600 0.0000 C 0 0 0 0 0 0 -0.7500 3.4600 0.0000 C 0 0 0 0 0 0 -0.2500 2.6000 0.0000 C 0 0 0 0 0 0 -2.2500 0.8700 0.0000 O 0 0 0 0 0 0 0.7500 0.8700 0.0000 O 0 0 0 0 0 0 -0.7500 0.0000 0.0000 N 0 0 0 0 0 0 -0.2500 -0.8700 0.0000 C 0 0 0 0 0 0 0.7500 -0.8700 0.0000 C 0 0 0 0 0 0 1.2500 -1.7300 0.0000 C 0 0 0 0 0 0 2.2500 -1.7300 0.0000 C 0 0 0 0 0 0 0.7500 -2.6000 0.0000 N 0 0 0 0 0 0 -0.2500 -2.6000 0.0000 C 0 0 0 0 0 0 -0.7500 -3.4600 0.0000 C 0 0 0 0 0 0 -0.7500 -1.7300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 10 11 1 0 11 12 1 0 11 18 2 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 M END > (8373) ST079459 > (8373) C13H13N3O2 > (8373) 243.265243530273 > (8373) > (8373) 105 > (8373) E > (8373) 8 > (8373) MyriaScreenII > (8373) http://myriascreen.com/ > (8373) C(c1c(O)cccc1)(Nc1nc(C)nc(c1)C)=O > (8373) N-(2,6-dimethylpyrimidin-4-yl)(2-hydroxyphenyl)carboxamide > (8373) 5 > (8373) 4 > (8373) 2 > (8373) -3.29471611976624 > (8373) 1.16686737537384 > (8373) 2 > (8373) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 N 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 O 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 2 8 2 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (8374) ST079541 > (8374) C12H10N2O > (8374) 198.224273681641 > (8374) HCl > (8374) 105 > (8374) F > (8374) 8 > (8374) MyriaScreenII > (8374) http://myriascreen.com/ > (8374) C(c1cc(N)ccc1)(=O)c1ccncc1 > (8374) 3-aminophenyl 4-pyridyl ketone > (8374) 3 > (8374) 4 > (8374) 1 > (8374) -3.09834718704224 > (8374) 0.78315544128418 > (8374) 1 > (8374) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 1.6900 1.9500 0.0000 C 0 0 0 0 0 0 2.5400 1.4600 0.0000 C 0 0 0 0 0 0 3.4100 1.9800 0.0000 C 0 0 0 0 0 0 4.2900 1.4900 0.0000 C 0 0 0 0 0 0 5.1700 2.0000 0.0000 C 0 0 0 0 0 0 6.0500 1.5000 0.0000 C 0 0 0 0 0 0 6.0700 0.5100 0.0000 C 0 0 0 0 0 0 5.2000 0.0300 0.0000 C 0 0 0 0 0 0 4.3100 0.5100 0.0000 C 0 0 0 0 0 0 0.8200 1.4500 0.0000 N 0 0 0 0 0 0 -0.0500 1.9800 0.0000 C 0 0 0 0 0 0 -0.9200 1.4700 0.0000 C 0 0 0 0 0 0 -1.7900 2.0100 0.0000 C 0 0 0 0 0 0 -2.6600 1.5000 0.0000 N 0 0 0 0 0 0 -2.6600 0.5200 0.0000 C 0 0 0 0 0 0 -3.5000 0.0400 0.0000 C 0 0 0 0 0 0 -3.4700 -0.9700 0.0000 C 0 0 0 0 0 0 -4.3400 -1.4600 0.0000 C 0 0 0 0 0 0 -4.3400 -2.4500 0.0000 C 0 0 0 0 0 0 -5.1900 -2.9600 0.0000 C 0 0 0 0 0 0 -6.0700 -2.4600 0.0000 C 0 0 0 0 0 0 -6.0500 -1.4700 0.0000 C 0 0 0 0 0 0 -5.1900 -0.9800 0.0000 C 0 0 0 0 0 0 -1.7900 0.0400 0.0000 O 0 0 0 0 0 0 1.6900 2.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 25 2 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 24 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (8375) ST079549 > (8375) C21H26N2O2 > (8375) 338.44970703125 > (8375) > (8375) 105 > (8375) G > (8375) 8 > (8375) MyriaScreenII > (8375) http://myriascreen.com/ > (8375) C(=O)(NCCCNC(=O)CCc1ccccc1)CCc1ccccc1 > (8375) 3-phenyl-N-[3-(3-phenylpropanoylamino)propyl]propanamide > (8375) 4 > (8375) 4 > (8375) 8 > (8375) -4.44376516342163 > (8375) 2.84757328033447 > (8375) 2 > (8375) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.0100 0.4900 0.0000 C 0 0 0 0 0 0 0.8700 0.9800 0.0000 C 0 0 0 0 0 0 0.8700 1.9800 0.0000 C 0 0 0 0 0 0 0.0100 2.5100 0.0000 O 0 0 0 0 0 0 -0.8500 1.9800 0.0000 C 0 0 0 0 0 0 -0.8500 0.9800 0.0000 C 0 0 0 0 0 0 -1.7000 0.4900 0.0000 C 0 0 0 0 0 0 -2.5700 0.9800 0.0000 C 0 0 0 0 0 0 -2.5700 1.9800 0.0000 C 0 0 0 0 0 0 -1.7000 2.5100 0.0000 C 0 0 0 0 0 0 -3.4500 2.5100 0.0000 O 0 0 0 0 0 0 1.7600 2.5100 0.0000 O 0 0 0 0 0 0 1.7600 0.4900 0.0000 C 0 0 0 0 0 0 1.7800 -0.4900 0.0000 C 0 0 0 0 0 0 2.6600 -0.9800 0.0000 C 0 0 0 0 0 0 3.5000 -0.4700 0.0000 C 0 0 0 0 0 0 3.4400 0.5400 0.0000 C 0 0 0 0 0 0 2.5900 1.0000 0.0000 C 0 0 0 0 0 0 0.0100 -0.5200 0.0000 C 0 0 0 0 0 0 -0.8500 -1.0200 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5200 0.0000 C 0 0 0 0 0 0 -2.6100 -1.0200 0.0000 C 0 0 0 0 0 0 -2.6100 -2.0000 0.0000 C 0 0 0 0 0 0 -3.4800 -2.4700 0.0000 Cl 0 0 0 0 0 0 -1.7300 -2.5100 0.0000 C 0 0 0 0 0 0 -0.8500 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 20 21 1 0 20 26 2 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 M END > (8376) ST079567 > (8376) C22H15ClO3 > (8376) 362.81201171875 > (8376) > (8376) 105 > (8376) H > (8376) 8 > (8376) MyriaScreenII > (8376) http://myriascreen.com/ > (8376) c1(c(c(=O)oc2c1ccc(O)c2)c1ccccc1)Cc1ccc(cc1)Cl > (8376) 4-[(4-chlorophenyl)methyl]-7-hydroxy-3-phenylchromen-2-one > (8376) 3 > (8376) 3 > (8376) 2 > (8376) -5.50121402740479 > (8376) 6.61871862411499 > (8376) 3 > (8376) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.0100 -1.3500 0.0000 C 0 0 0 0 0 0 0.8400 -0.7600 0.0000 C 0 0 0 0 0 0 0.8400 0.3900 0.0000 C 0 0 0 0 0 0 0.1200 1.1100 0.0000 O 0 0 0 0 0 0 0.1200 1.8800 0.0000 C 0 0 0 0 0 0 0.8100 2.3300 0.0000 C 0 0 0 0 0 0 1.5500 1.1100 0.0000 O 0 0 0 0 0 0 1.6600 -1.3500 0.0000 C 0 0 0 0 0 0 1.3500 -2.3300 0.0000 N 0 0 0 0 0 0 0.3300 -2.3300 0.0000 N 0 0 0 0 0 0 2.6300 -1.0300 0.0000 C 0 0 0 0 0 0 -0.9500 -1.0300 0.0000 N 0 0 0 0 0 0 -1.8700 -1.4300 0.0000 C 0 0 0 0 0 0 -1.6700 -2.4200 0.0000 C 0 0 0 0 0 0 -2.4200 -3.0900 0.0000 C 0 0 0 0 0 0 -3.3900 -2.7700 0.0000 C 0 0 0 0 0 0 -3.6000 -1.7800 0.0000 C 0 0 0 0 0 0 -2.8400 -1.1100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 10 1 0 1 12 1 0 2 3 1 0 2 8 1 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 1 0 8 9 2 0 8 11 1 0 9 10 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (8377) ST079670 > (8377) C13H15N3O2 > (8377) 245.281112670898 > (8377) > (8377) 105 > (8377) A > (8377) 9 > (8377) MyriaScreenII > (8377) http://myriascreen.com/ > (8377) c1(c(C(OCC)=O)c(C)n[nH]1)Nc1ccccc1 > (8377) ethyl 3-methyl-5-(phenylamino)pyrazole-4-carboxylate > (8377) 5 > (8377) 4 > (8377) 3 > (8377) -3.64682173728943 > (8377) 2.50117039680481 > (8377) 2 > (8377) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -2.5600 2.7500 0.0000 C 0 0 0 0 0 0 -2.5600 1.7500 0.0000 C 0 0 0 0 0 0 -1.7000 1.2500 0.0000 C 0 0 0 0 0 0 -0.8300 1.7500 0.0000 C 0 0 0 0 0 0 0.0400 1.2500 0.0000 C 0 0 0 0 0 0 0.0400 0.2500 0.0000 C 0 0 0 0 0 0 0.9000 -0.2500 0.0000 C 0 0 0 0 0 0 0.9000 -1.2500 0.0000 C 0 0 0 0 0 0 1.7700 -1.7500 0.0000 C 0 0 0 0 0 0 2.6400 -1.2500 0.0000 C 0 0 0 0 0 0 2.6400 -0.2500 0.0000 C 0 0 0 0 0 0 1.7700 0.2500 0.0000 C 0 0 0 0 0 0 3.5000 0.2500 0.0000 O 0 0 0 0 0 0 4.3700 -0.2500 0.0000 C 0 0 0 0 0 0 3.5000 -1.7500 0.0000 O 0 0 0 0 0 0 3.5000 -2.7500 0.0000 C 0 0 0 0 0 0 0.0400 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8300 -0.2500 0.0000 N 0 0 0 0 0 0 -1.7000 0.2500 0.0000 C 0 0 0 0 0 0 -1.7000 -0.7400 0.0000 C 0 0 0 0 0 0 -0.8300 2.7500 0.0000 O 0 0 0 0 0 0 -4.3700 0.3100 0.0000 I 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 22 2 0 5 6 1 0 6 7 1 0 6 19 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 17 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 16 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 M CHG 2 19 1 23 -1 M END > (8378) ST079739 > (8378) C18H26INO3 > (8378) 431.313842773438 > (8378) > (8378) 105 > (8378) B > (8378) 9 > (8378) MyriaScreenII > (8378) http://myriascreen.com/ > (8378) CCC1C(=O)CC2[N+](C1)(CCc1cc(OC)c(cc21)OC)C.[I-] > (8378) 9-ethyl-2,3-dimethoxy-7-methyl-5,6,7,11a-tetrahydropiperidino[2,1-a]isoquinoli n-10-one, iodide > (8378) 4 > (8378) 4 > (8378) 3 > (8378) -4.76633739471436 > (8378) 5.25777912139893 > (8378) 3 > (8378) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 21 0 0 0 0 0 0 0 0999 V2000 -2.5200 2.3600 0.0000 C 0 0 0 0 0 0 -2.5200 1.3600 0.0000 C 0 0 0 0 0 0 -1.6600 0.8600 0.0000 C 0 0 0 0 0 0 -0.8000 1.3600 0.0000 C 0 0 0 0 0 0 -0.8000 2.3600 0.0000 C 0 0 0 0 0 0 -1.6600 2.8600 0.0000 C 0 0 0 0 0 0 0.1500 2.6700 0.0000 S 0 0 0 0 0 0 0.7500 1.8700 0.0000 C 0 0 0 0 0 0 1.7500 1.8700 0.0000 S 0 0 0 0 0 0 2.2500 1.0100 0.0000 C 0 0 0 0 0 0 3.2500 1.0100 0.0000 C 0 0 0 0 0 0 3.7500 0.1400 0.0000 O 0 0 0 0 0 0 3.7500 1.8700 0.0000 O 0 0 0 0 0 0 0.1500 1.0600 0.0000 N 0 0 0 0 0 0 0.4700 0.1100 0.0000 C 0 0 0 0 0 0 -3.7500 -1.0000 0.0000 C 0 0 0 0 0 0 -3.2500 -1.8600 0.0000 O 0 0 0 0 0 0 -2.2500 -1.8600 0.0000 S 0 0 0 0 0 0 -2.2500 -0.8600 0.0000 O 0 0 0 0 0 0 -2.2500 -2.8600 0.0000 O 0 0 0 0 0 0 -1.2500 -1.8600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 14 15 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 2 0 18 21 1 0 M CHG 2 14 1 21 -1 M END > (8379) ST079893 > (8379) C11H13NO6S3 > (8379) 351.425354003906 > (8379) > (8379) 105 > (8379) C > (8379) 9 > (8379) MyriaScreenII > (8379) http://myriascreen.com/ > (8379) c1ccc2[n+](c(sc2c1)SCC(=O)O)C.COS([O-])(=O)=O > (8379) 2-(3-methylbenzothiazol-2-ylthio)acetic acid, methyl hydroxysulfonate > (8379) 7 > (8379) 4 > (8379) 4 > (8379) -3.29072093963623 > (8379) 1.86085999011993 > (8379) 6 > (8379) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 22 0 0 0 0 0 0 0 0999 V2000 2.4000 0.1100 0.0000 C 0 0 0 0 0 0 1.5400 -0.3800 0.0000 C 0 0 0 0 0 0 0.6600 0.1100 0.0000 N 0 0 0 0 0 0 0.6600 1.1000 0.0000 C 0 0 0 0 0 0 -0.1900 1.6100 0.0000 C 0 0 0 0 0 0 -1.0500 1.1000 0.0000 N 0 0 0 0 0 0 -1.9100 1.6100 0.0000 C 0 0 0 0 0 0 -1.0500 0.1100 0.0000 C 0 0 0 0 0 0 -0.1900 -0.3800 0.0000 C 0 0 0 0 0 0 3.2600 -0.3800 0.0000 C 0 0 0 0 0 0 4.1200 0.1100 0.0000 C 0 0 0 0 0 0 4.1200 1.1000 0.0000 C 0 0 0 0 0 0 3.2600 1.6100 0.0000 C 0 0 0 0 0 0 2.4000 1.1000 0.0000 C 0 0 0 0 0 0 1.5400 1.6100 0.0000 Cl 0 0 0 0 0 0 3.2600 -1.3800 0.0000 F 0 0 0 0 0 0 -3.1000 0.1800 0.0000 C 0 0 0 0 0 0 -2.5800 -0.6800 0.0000 C 0 0 0 0 0 0 -3.0600 -1.6100 0.0000 O 0 0 0 0 0 0 -1.5800 -0.6800 0.0000 O 0 0 0 0 0 0 -2.6500 1.1000 0.0000 O 0 0 0 0 0 0 -4.1200 0.1800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 14 2 0 2 3 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 10 11 2 0 10 16 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 17 18 1 0 17 21 1 0 17 22 2 0 18 19 1 0 18 20 2 0 M END > (8380) ST080010 > (8380) C14H18ClFN2O4 > (8380) 332.759094238281 > (8380) > (8380) 105 > (8380) D > (8380) 9 > (8380) MyriaScreenII > (8380) http://myriascreen.com/ > (8380) c1(CN2CCN(CC2)C)c(F)cccc1Cl.C(C(=O)O)(=O)O > (8380) 4-[(6-chloro-2-fluorophenyl)methyl]-1-methylpiperazine, ethanedioic acid > (8380) 6 > (8380) 4 > (8380) 4 > (8380) -3.61780381202698 > (8380) 2.04647326469421 > (8380) 4 > (8380) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 1.4600 -2.6300 0.0000 C 0 0 0 0 0 0 2.4600 -2.6300 0.0000 C 0 0 0 0 0 0 2.9600 -1.7700 0.0000 C 0 0 0 0 0 0 2.4700 -0.9000 0.0000 C 0 0 0 0 0 0 2.7400 0.0600 0.0000 C 0 0 0 0 0 0 2.0300 0.7700 0.0000 N 0 0 0 0 0 0 1.0300 0.7700 0.0000 C 0 0 0 0 0 0 0.5400 1.6300 0.0000 C 0 0 0 0 0 0 -0.4700 1.6300 0.0000 C 0 0 0 0 0 0 -1.0600 0.8200 0.0000 N 0 0 0 0 0 0 -2.0100 1.1400 0.0000 C 0 0 0 0 0 0 -2.0100 2.1400 0.0000 C 0 0 0 0 0 0 -2.8800 2.6300 0.0000 C 0 0 0 0 0 0 -3.7400 2.1400 0.0000 C 0 0 0 0 0 0 -3.7400 1.1500 0.0000 C 0 0 0 0 0 0 -2.8800 0.6500 0.0000 C 0 0 0 0 0 0 -1.0600 2.4500 0.0000 N 0 0 0 0 0 0 3.7400 0.0600 0.0000 O 0 0 0 0 0 0 1.4700 -0.9000 0.0000 C 0 0 0 0 0 0 0.9700 -1.7600 0.0000 C 0 0 0 0 0 0 0.9600 -0.0300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 20 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 19 2 0 5 6 1 0 5 18 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 17 2 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 19 20 1 0 19 21 1 0 M END > (8381) ST080042 > (8381) C16H14ClN3O > (8381) 299.759490966797 > (8381) > (8381) 105 > (8381) E > (8381) 9 > (8381) MyriaScreenII > (8381) http://myriascreen.com/ > (8381) c1ccc(C(NCCc2nc3c(cccc3)[nH]2)=O)c(Cl)c1 > (8381) N-(2-benzimidazol-2-ylethyl)(2-chlorophenyl)carboxamide > (8381) 4 > (8381) 4 > (8381) 3 > (8381) -4.58549022674561 > (8381) 4.49462127685547 > (8381) 1 > (8381) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 4.2100 -1.2100 0.0000 C 0 0 0 0 0 0 3.3600 -1.7000 0.0000 C 0 0 0 0 0 0 2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 -0.0100 0.2400 0.0000 C 0 0 0 0 0 0 -0.8500 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 -0.2400 0.0000 N 0 0 0 0 0 0 -3.3700 0.2400 0.0000 C 0 0 0 0 0 0 -3.3700 1.2100 0.0000 C 0 0 0 0 0 0 -4.2100 1.7000 0.0000 C 0 0 0 0 0 0 -5.0500 1.2100 0.0000 C 0 0 0 0 0 0 -5.0500 0.2400 0.0000 C 0 0 0 0 0 0 -4.2100 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 N 0 0 0 0 0 0 1.6800 1.2100 0.0000 O 0 0 0 0 0 0 3.3600 0.2400 0.0000 C 0 0 0 0 0 0 4.2100 -0.2400 0.0000 C 0 0 0 0 0 0 3.3600 1.2100 0.0000 O 0 0 0 0 0 0 4.2100 1.7000 0.0000 C 0 0 0 0 0 0 5.0500 1.2100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 20 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 19 1 0 5 6 1 0 5 18 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 17 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 17 1 0 13 14 2 0 14 15 1 0 15 16 2 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 M END > (8382) ST080059 > (8382) C18H19N3O2 > (8382) 309.367889404297 > (8382) > (8382) 105 > (8382) F > (8382) 9 > (8382) MyriaScreenII > (8382) http://myriascreen.com/ > (8382) c1ccc(C(NCCc2nc3c(cccc3)[nH]2)=O)c(OCC)c1 > (8382) N-(2-benzimidazol-2-ylethyl)(2-ethoxyphenyl)carboxamide > (8382) 5 > (8382) 4 > (8382) 5 > (8382) -4.74228143692017 > (8382) 4.63270425796509 > (8382) 2 > (8382) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -2.6200 0.2800 0.0000 C 0 0 0 0 0 0 -1.9600 -0.4700 0.0000 C 0 0 0 0 0 0 -0.9800 -0.2800 0.0000 C 0 0 0 0 0 0 -0.6600 0.6600 0.0000 C 0 0 0 0 0 0 -1.3200 1.4200 0.0000 C 0 0 0 0 0 0 -2.3000 1.2300 0.0000 C 0 0 0 0 0 0 0.3300 0.8500 0.0000 O 0 0 0 0 0 0 0.9800 0.1000 0.0000 C 0 0 0 0 0 0 1.9600 0.2900 0.0000 C 0 0 0 0 0 0 2.2900 1.2400 0.0000 O 0 0 0 0 0 0 2.6200 -0.4600 0.0000 O 0 0 0 0 0 0 0.6600 -0.8400 0.0000 C 0 0 0 0 0 0 -0.3200 -1.0400 0.0000 C 0 0 0 0 0 0 -2.2900 -1.4200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 12 13 1 0 M END > (8383) ST080630 > (8383) C11H14O3 > (8383) 194.230361938477 > (8383) > (8383) 105 > (8383) G > (8383) 9 > (8383) MyriaScreenII > (8383) http://myriascreen.com/ > (8383) c1ccc(cc1C)OC(C(=O)O)CC > (8383) 2-(3-methylphenoxy)butanoic acid > (8383) 3 > (8383) 4 > (8383) 5 > (8383) -3.55290508270264 > (8383) 2.88282585144043 > (8383) 3 > (8383) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.5100 1.1100 0.0000 C 0 0 0 0 0 0 0.4900 1.1100 0.0000 C 0 0 0 0 0 0 0.8000 0.1600 0.0000 C 0 0 0 0 0 0 1.7500 -0.1500 0.0000 N 0 0 0 0 0 0 -0.0100 -0.4200 0.0000 N 0 0 0 0 0 0 -0.0100 -1.4200 0.0000 C 0 0 0 0 0 0 0.8500 -1.9200 0.0000 C 0 0 0 0 0 0 0.8500 -2.9200 0.0000 C 0 0 0 0 0 0 -0.8800 -1.9200 0.0000 C 0 0 0 0 0 0 -1.7500 -1.4200 0.0000 C 0 0 0 0 0 0 -0.8200 0.1600 0.0000 N 0 0 0 0 0 0 -1.1000 1.9200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 12 2 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 11 1 0 6 7 1 0 6 9 1 0 7 8 1 0 9 10 1 0 M END > (8384) ST080745 > (8384) C8H15N3O > (8384) 169.226715087891 > (8384) > (8384) 105 > (8384) H > (8384) 9 > (8384) MyriaScreenII > (8384) http://myriascreen.com/ > (8384) c1(=O)[nH]n(C(CC)CC)c(N)c1 > (8384) 3-amino-2-(ethylpropyl)-3-pyrazolin-5-one > (8384) 4 > (8384) 4 > (8384) 3 > (8384) -2.96047878265381 > (8384) 1.38105940818787 > (8384) 1 > (8384) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1600 0.2500 0.0000 N 0 0 0 0 0 0 -1.2900 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.2500 0.0000 C 0 0 0 0 0 0 0.4400 -0.2500 0.0000 C 0 0 0 0 0 0 1.3100 0.2500 0.0000 N 0 0 0 0 0 0 2.1800 -0.2500 0.0000 C 0 0 0 0 0 0 3.0400 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2400 0.0000 C 0 0 0 0 0 0 3.8900 -1.2400 0.0000 Cl 0 0 0 0 0 0 4.7600 0.2600 0.0000 C 0 0 0 0 0 0 4.7500 1.2500 0.0000 C 0 0 0 0 0 0 3.8800 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.2400 0.0000 C 0 0 0 0 0 0 0.4400 -1.2500 0.0000 O 0 0 0 0 0 0 -0.4200 1.2500 0.0000 C 0 0 0 0 0 0 -1.2900 1.7600 0.0000 C 0 0 0 0 0 0 -2.1600 1.2500 0.0000 C 0 0 0 0 0 0 -3.0200 -0.2500 0.0000 C 0 0 0 0 0 0 -3.8900 0.2500 0.0000 N 0 0 0 0 0 0 -4.7600 -0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 -1.2500 0.0000 C 0 0 0 0 0 0 -3.8900 -1.7600 0.0000 N 0 0 0 0 0 0 -3.0200 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 1 0 2 3 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 14 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 1 0 16 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (8385) ST080852 > (8385) C17H19ClN4O > (8385) 330.816925048828 > (8385) > (8385) 105 > (8385) A > (8385) 10 > (8385) MyriaScreenII > (8385) http://myriascreen.com/ > (8385) N1(CC(C(NCc2c(Cl)cccc2)=O)CCC1)c1nccnc1 > (8385) N-[(2-chlorophenyl)methyl](1-pyrazin-2-yl(3-piperidyl))carboxamide > (8385) 5 > (8385) 4 > (8385) 3 > (8385) -4.76343774795532 > (8385) 4.3965744972229 > (8385) 1 > (8385) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.0500 0.9000 0.0000 C 0 0 0 0 0 0 1.0300 0.6100 0.0000 N 0 0 0 0 0 0 1.7600 1.3200 0.0000 C 0 0 0 0 0 0 2.7000 1.0200 0.0000 C 0 0 0 0 0 0 3.4100 1.7300 0.0000 C 0 0 0 0 0 0 4.3700 1.4400 0.0000 O 0 0 0 0 0 0 3.1700 2.6900 0.0000 O 0 0 0 0 0 0 1.2500 -0.3400 0.0000 C 0 0 0 0 0 0 0.5200 -1.0200 0.0000 C 0 0 0 0 0 0 0.7300 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.6900 0.0000 O 0 0 0 0 0 0 1.6900 -2.3000 0.0000 O 0 0 0 0 0 0 -0.7600 0.3100 0.0000 S 0 0 0 0 0 0 -1.5600 0.9000 0.0000 C 0 0 0 0 0 0 -1.2600 1.8600 0.0000 N 0 0 0 0 0 0 -0.2500 1.8600 0.0000 N 0 0 0 0 0 0 -2.5000 0.5500 0.0000 C 0 0 0 0 0 0 -3.2700 1.1800 0.0000 C 0 0 0 0 0 0 -4.2100 0.8400 0.0000 C 0 0 0 0 0 0 -4.3700 -0.1500 0.0000 C 0 0 0 0 0 0 -3.6000 -0.7900 0.0000 C 0 0 0 0 0 0 -2.6700 -0.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 16 2 0 2 3 1 0 2 8 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (8386) ST080926 > (8386) C14H15N3O4S > (8386) 321.35693359375 > (8386) > (8386) 105 > (8386) B > (8386) 10 > (8386) MyriaScreenII > (8386) http://myriascreen.com/ > (8386) c1(N(CCC(O)=O)CCC(O)=O)sc(c2ccccc2)nn1 > (8386) 3-[(2-carboxyethyl)(5-phenyl(1,3,4-thiadiazol-2-yl))amino]propanoic acid > (8386) 7 > (8386) 4 > (8386) 8 > (8386) -3.52628970146179 > (8386) 1.30766677856445 > (8386) 4 > (8386) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5100 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.5900 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 0.8600 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 0.9900 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 M END > (8387) ST081017 > (8387) C12H18N2O > (8387) 206.287796020508 > (8387) > (8387) 105 > (8387) C > (8387) 10 > (8387) MyriaScreenII > (8387) http://myriascreen.com/ > (8387) c1(ccc(cc1)OC1CCN(CC1)C)N > (8387) 4-(1-methyl-4-piperidyloxy)phenylamine > (8387) 3 > (8387) 4 > (8387) 1 > (8387) -3.52409172058105 > (8387) 1.92695415019989 > (8387) 1 > (8387) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 0.4600 0.3200 0.0000 C 0 0 0 0 0 0 -0.3200 -0.2500 0.0000 S 0 0 0 0 0 0 -1.1300 0.3600 0.0000 C 0 0 0 0 0 0 -2.1000 0.1200 0.0000 C 0 0 0 0 0 0 -3.1000 -0.1200 0.0000 C 0 0 0 0 0 0 -4.0900 -0.3700 0.0000 C 0 0 0 0 0 0 -5.0700 -0.6000 0.0000 O 0 0 0 0 0 0 -3.8400 -1.3600 0.0000 C 0 0 0 0 0 0 -4.3500 0.5800 0.0000 C 0 0 0 0 0 0 -0.8000 1.2600 0.0000 C 0 0 0 0 0 0 0.1800 1.2600 0.0000 C 0 0 0 0 0 0 1.4500 0.0900 0.0000 C 0 0 0 0 0 0 1.7400 -0.8600 0.0000 N 0 0 0 0 0 0 2.7200 -1.0700 0.0000 C 0 0 0 0 0 0 3.4200 -0.3200 0.0000 C 0 0 0 0 0 0 4.3900 -0.5400 0.0000 C 0 0 0 0 0 0 5.0700 0.1600 0.0000 C 0 0 0 0 0 0 4.7900 1.1500 0.0000 C 0 0 0 0 0 0 3.8100 1.3600 0.0000 C 0 0 0 0 0 0 3.1300 0.6100 0.0000 C 0 0 0 0 0 0 2.1500 0.8300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 3 4 1 0 3 10 2 0 4 5 3 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 10 11 1 0 12 13 1 0 12 21 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (8388) ST081072 > (8388) C17H17NO2S > (8388) 299.393524169922 > (8388) > (8388) 105 > (8388) D > (8388) 10 > (8388) MyriaScreenII > (8388) http://myriascreen.com/ > (8388) c1(sc(C#CC(O)(C)C)cc1)C(NCc1ccccc1)=O > (8388) [5-(3-hydroxy-3-methylbut-1-ynyl)(2-thienyl)]-N-benzylcarboxamide > (8388) 3 > (8388) 4 > (8388) 3 > (8388) -4.31022453308105 > (8388) 3.56848907470703 > (8388) 2 > (8388) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.6800 0.8400 0.0000 C 0 0 0 0 0 0 -1.3700 1.7900 0.0000 N 0 0 0 0 0 0 -0.3700 1.7900 0.0000 C 0 0 0 0 0 0 -0.0600 0.8400 0.0000 C 0 0 0 0 0 0 0.8100 0.3400 0.0000 C 0 0 0 0 0 0 1.6700 0.8400 0.0000 C 0 0 0 0 0 0 1.6700 1.8400 0.0000 C 0 0 0 0 0 0 2.5400 2.3400 0.0000 C 0 0 0 0 0 0 3.4100 1.8400 0.0000 C 0 0 0 0 0 0 3.4100 0.8400 0.0000 C 0 0 0 0 0 0 2.5400 0.3400 0.0000 C 0 0 0 0 0 0 4.2700 2.3400 0.0000 O 0 0 0 0 0 0 5.1400 1.8400 0.0000 C 0 0 0 0 0 0 0.8100 -0.6600 0.0000 O 0 0 0 0 0 0 -0.8700 0.2500 0.0000 S 0 0 0 0 0 0 0.1300 2.6600 0.0000 N 0 0 0 0 0 0 -2.5400 0.3400 0.0000 N 0 0 0 0 0 0 -2.5400 -0.6600 0.0000 C 0 0 0 0 0 0 -3.4100 -1.1600 0.0000 C 0 0 0 0 0 0 -4.2700 -0.6600 0.0000 C 0 0 0 0 0 0 -5.1400 -1.1600 0.0000 C 0 0 0 0 0 0 -5.1400 -2.1600 0.0000 C 0 0 0 0 0 0 -4.2700 -2.6600 0.0000 C 0 0 0 0 0 0 -3.4100 -2.1600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 17 1 0 2 3 1 0 3 4 2 0 3 16 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 14 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (8389) ST081076 > (8389) C18H17N3O2S > (8389) 339.417999267578 > (8389) > (8389) 105 > (8389) E > (8389) 10 > (8389) MyriaScreenII > (8389) http://myriascreen.com/ > (8389) c1(nc(c(s1)C(=O)c1ccc(cc1)OC)N)NCc1ccccc1 > (8389) 4-amino-2-[benzylamino](1,3-thiazol-5-yl) 4-methoxyphenyl ketone > (8389) 5 > (8389) 4 > (8389) 2 > (8389) -4.3006329536438 > (8389) 2.99033832550049 > (8389) 2 > (8389) 3 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2600 0.0000 C 0 0 0 0 0 0 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 -0.8800 2.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 O 0 0 0 0 0 0 0.8600 -0.7500 0.0000 N 0 0 0 0 0 0 0.8600 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -2.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 2 8 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 9 10 1 0 10 11 1 0 M END > (8390) ST081173 > (8390) C9H13NO > (8390) 151.208358764648 > (8390) > (8390) 105 > (8390) F > (8390) 10 > (8390) MyriaScreenII > (8390) http://myriascreen.com/ > (8390) c1(c(ccc(c1)C)O)NCC > (8390) 2-(ethylamino)-4-methylphenol > (8390) 2 > (8390) 4 > (8390) 2 > (8390) -3.21903276443481 > (8390) 2.43459177017212 > (8390) 1 > (8390) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -1.7200 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7200 -1.5100 0.0000 C 0 0 0 0 0 0 -0.8600 -2.0100 0.0000 C 0 0 0 0 0 0 0.0100 -1.5100 0.0000 C 0 0 0 0 0 0 0.0100 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8600 0.0000 0.0000 C 0 0 0 0 0 0 -0.8600 1.0000 0.0000 F 0 0 0 0 0 0 0.8700 0.0000 0.0000 O 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.5000 0.0000 C 0 0 0 0 0 0 2.5900 3.0100 0.0000 N 0 0 0 0 0 0 0.8800 -2.0100 0.0000 F 0 0 0 0 0 0 -0.8600 -3.0100 0.0000 F 0 0 0 0 0 0 -2.5900 -2.0100 0.0000 F 0 0 0 0 0 0 -2.5800 -0.0100 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 14 1 0 4 5 1 0 4 13 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (8391) ST081174 > (8391) C9H8F5NO > (8391) 241.160675048828 > (8391) HCl > (8391) 105 > (8391) G > (8391) 10 > (8391) MyriaScreenII > (8391) http://myriascreen.com/ > (8391) c1(c(c(F)c(c(c1F)OCCCN)F)F)F > (8391) 3-(2,3,4,5,6-pentafluorophenoxy)propylamine > (8391) 2 > (8391) 4 > (8391) 3 > (8391) -3.08346104621887 > (8391) 1.74808311462402 > (8391) 1 > (8391) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -3.2200 -1.6800 0.0000 C 0 0 0 0 0 0 -3.6800 -2.4700 0.0000 F 0 0 0 0 0 0 -4.2700 -1.8400 0.0000 F 0 0 0 0 0 0 -2.8500 -2.6600 0.0000 F 0 0 0 0 0 0 -2.7200 -0.8100 0.0000 C 0 0 0 0 0 0 -1.7100 -0.8000 0.0000 O 0 0 0 0 0 0 -1.2100 0.0600 0.0000 C 0 0 0 0 0 0 -0.2100 0.0700 0.0000 C 0 0 0 0 0 0 0.2800 -0.8000 0.0000 N 0 0 0 0 0 0 1.2800 -0.7900 0.0000 C 0 0 0 0 0 0 1.7700 0.0700 0.0000 C 0 0 0 0 0 0 2.7700 0.0700 0.0000 C 0 0 0 0 0 0 3.2600 0.9300 0.0000 C 0 0 0 0 0 0 2.7600 1.8000 0.0000 C 0 0 0 0 0 0 1.7600 1.7900 0.0000 C 0 0 0 0 0 0 1.2700 0.9300 0.0000 C 0 0 0 0 0 0 3.2600 2.6600 0.0000 C 0 0 0 0 0 0 4.2700 0.9400 0.0000 Cl 0 0 0 0 0 0 1.7800 -1.6600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 1 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 19 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (8392) ST081176 > (8392) C12H13ClF3NO2 > (8392) 295.688659667969 > (8392) > (8392) 105 > (8392) H > (8392) 10 > (8392) MyriaScreenII > (8392) http://myriascreen.com/ > (8392) C(F)(F)(F)COCCNC(c1cc(Cl)c(cc1)C)=O > (8392) (3-chloro-4-methylphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]carboxamide > (8392) 3 > (8392) 4 > (8392) 5 > (8392) -3.79057765007019 > (8392) 2.56640696525574 > (8392) 2 > (8392) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.0100 -2.3300 0.0000 C 0 0 0 0 0 0 -0.0100 -3.3300 0.0000 C 0 0 0 0 0 0 0.6800 -4.0300 0.0000 C 0 0 0 0 0 0 -0.7100 -4.0200 0.0000 C 0 0 0 0 0 0 0.8500 -1.8600 0.0000 N 0 0 0 0 0 0 0.8500 -0.8800 0.0000 C 0 0 0 0 0 0 0.0000 -0.3900 0.0000 C 0 0 0 0 0 0 0.0000 0.5900 0.0000 C 0 0 0 0 0 0 0.8500 1.0800 0.0000 C 0 0 0 0 0 0 0.8500 2.0600 0.0000 C 0 0 0 0 0 0 -0.0100 2.5500 0.0000 C 0 0 0 0 0 0 -0.8500 2.0600 0.0000 N 0 0 0 0 0 0 -1.7000 2.5500 0.0000 C 0 0 0 0 0 0 -1.7000 3.5300 0.0000 C 0 0 0 0 0 0 -0.8500 4.0200 0.0000 C 0 0 0 0 0 0 -0.0100 3.5300 0.0000 C 0 0 0 0 0 0 1.7000 0.6000 0.0000 C 0 0 0 0 0 0 1.7000 -0.3800 0.0000 C 0 0 0 0 0 0 -0.8500 -1.8600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 2 0 2 3 1 0 2 4 1 0 3 4 1 0 5 6 1 0 6 7 2 0 6 18 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 17 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 2 0 M END > (8393) ST081190 > (8393) C16H16N2O > (8393) 252.31591796875 > (8393) > (8393) 105 > (8393) A > (8393) 11 > (8393) MyriaScreenII > (8393) http://myriascreen.com/ > (8393) C(C1CC1)(Nc1ccc(Cc2ncccc2)cc1)=O > (8393) cyclopropyl-N-[4-(2-pyridylmethyl)phenyl]carboxamide > (8393) 3 > (8393) 4 > (8393) 2 > (8393) -4.24278354644775 > (8393) 3.73800325393677 > (8393) 1 > (8393) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.0400 -0.6200 0.0000 C 0 0 0 0 0 0 -0.0400 -0.5100 0.0000 N 0 0 0 0 0 0 0.5400 -1.3200 0.0000 C 0 0 0 0 0 0 1.5300 -1.2100 0.0000 C 0 0 0 0 0 0 1.9400 -0.2900 0.0000 C 0 0 0 0 0 0 1.3500 0.5100 0.0000 C 0 0 0 0 0 0 1.7400 1.4300 0.0000 C 0 0 0 0 0 0 2.7000 1.7500 0.0000 S 0 0 0 0 0 0 2.7000 2.7400 0.0000 C 0 0 0 0 0 0 1.7400 3.0400 0.0000 C 0 0 0 0 0 0 1.1600 2.2300 0.0000 C 0 0 0 0 0 0 2.9300 -0.1900 0.0000 O 0 0 0 0 0 0 2.1200 -2.0200 0.0000 C 0 0 0 0 0 0 1.7100 -2.9400 0.0000 C 0 0 0 0 0 0 0.7200 -3.0400 0.0000 C 0 0 0 0 0 0 0.1300 -2.2300 0.0000 C 0 0 0 0 0 0 -1.6300 0.1900 0.0000 C 0 0 0 0 0 0 -2.6300 0.1900 0.0000 O 0 0 0 0 0 0 -2.9300 1.1500 0.0000 C 0 0 0 0 0 0 -2.1300 1.7400 0.0000 C 0 0 0 0 0 0 -1.3100 1.1500 0.0000 C 0 0 0 0 0 0 -1.4500 -1.5300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 22 2 0 2 3 1 0 3 4 1 0 3 16 2 0 4 5 1 0 4 13 2 0 5 6 1 0 5 12 2 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (8394) ST081191 > (8394) C17H13NO3S > (8394) 311.361145019531 > (8394) > (8394) 105 > (8394) B > (8394) 11 > (8394) MyriaScreenII > (8394) http://myriascreen.com/ > (8394) C(Nc1c(C(Cc2sccc2)=O)cccc1)(c1occc1)=O > (8394) 2-furyl-N-[2-(2-(2-thienyl)acetyl)phenyl]carboxamide > (8394) 4 > (8394) 4 > (8394) 4 > (8394) -4.19539928436279 > (8394) 3.00793027877808 > (8394) 3 > (8394) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 2.6000 0.2600 0.0000 C 0 0 0 0 0 0 3.4600 -0.2300 0.0000 C 0 0 0 0 0 0 3.4600 -1.2300 0.0000 C 0 0 0 0 0 0 2.6000 -1.7300 0.0000 F 0 0 0 0 0 0 4.3300 -1.7300 0.0000 C 0 0 0 0 0 0 5.2000 -1.2300 0.0000 C 0 0 0 0 0 0 5.1900 -0.2200 0.0000 C 0 0 0 0 0 0 4.3200 0.2700 0.0000 C 0 0 0 0 0 0 4.3200 1.2700 0.0000 F 0 0 0 0 0 0 1.7300 -0.2400 0.0000 N 0 0 0 0 0 0 0.8600 0.2600 0.0000 C 0 0 0 0 0 0 -0.0100 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8700 0.2600 0.0000 C 0 0 0 0 0 0 -1.7400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -3.4700 -0.2600 0.0000 C 0 0 0 0 0 0 -3.4700 -1.2600 0.0000 N 0 0 0 0 0 0 -4.3300 -1.7600 0.0000 C 0 0 0 0 0 0 -5.2000 -1.2600 0.0000 C 0 0 0 0 0 0 -5.2000 -0.2600 0.0000 C 0 0 0 0 0 0 -4.3300 0.2400 0.0000 C 0 0 0 0 0 0 -0.8800 1.2500 0.0000 C 0 0 0 0 0 0 -0.0100 1.7600 0.0000 C 0 0 0 0 0 0 0.8600 1.2600 0.0000 C 0 0 0 0 0 0 2.5900 1.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 25 2 0 2 3 2 0 2 8 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 11 24 2 0 12 13 2 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 22 23 2 0 23 24 1 0 M END > (8395) ST081211 > (8395) C20H16F2N2O > (8395) 338.356719970703 > (8395) > (8395) 105 > (8395) C > (8395) 11 > (8395) MyriaScreenII > (8395) http://myriascreen.com/ > (8395) C(c1c(F)cccc1F)(Nc1cc(CCc2ncccc2)ccc1)=O > (8395) (2,6-difluorophenyl)-N-[3-(2-(2-pyridyl)ethyl)phenyl]carboxamide > (8395) 3 > (8395) 4 > (8395) 3 > (8395) -4.8517017364502 > (8395) 4.67564678192139 > (8395) 1 > (8395) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 1.8300 1.2300 0.0000 C 0 0 0 0 0 0 2.8300 1.2300 0.0000 C 0 0 0 0 0 0 3.4200 0.4300 0.0000 O 0 0 0 0 0 0 4.3700 0.7500 0.0000 C 0 0 0 0 0 0 4.3600 1.7500 0.0000 C 0 0 0 0 0 0 3.4100 2.0500 0.0000 C 0 0 0 0 0 0 1.3300 0.3600 0.0000 N 0 0 0 0 0 0 0.3300 0.3600 0.0000 C 0 0 0 0 0 0 -0.1700 1.2300 0.0000 C 0 0 0 0 0 0 -1.1700 1.2300 0.0000 C 0 0 0 0 0 0 -1.6700 0.3600 0.0000 C 0 0 0 0 0 0 -2.6700 0.3500 0.0000 C 0 0 0 0 0 0 -3.1700 -0.5200 0.0000 C 0 0 0 0 0 0 -4.1700 -0.6200 0.0000 S 0 0 0 0 0 0 -4.3700 -1.6000 0.0000 C 0 0 0 0 0 0 -3.5000 -2.0900 0.0000 C 0 0 0 0 0 0 -2.7600 -1.4200 0.0000 C 0 0 0 0 0 0 -3.1700 1.2200 0.0000 O 0 0 0 0 0 0 -1.1600 -0.5100 0.0000 C 0 0 0 0 0 0 -0.1600 -0.5100 0.0000 C 0 0 0 0 0 0 1.3300 2.0900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 21 2 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 2 0 8 20 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 19 1 0 12 13 1 0 12 18 2 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 2 0 M END > (8396) ST081223 > (8396) C16H11NO3S > (8396) 297.334289550781 > (8396) > (8396) 105 > (8396) D > (8396) 11 > (8396) MyriaScreenII > (8396) http://myriascreen.com/ > (8396) C(c1occc1)(Nc1ccc(C(c2sccc2)=O)cc1)=O > (8396) 2-furyl-N-[4-(2-thienylcarbonyl)phenyl]carboxamide > (8396) 4 > (8396) 4 > (8396) 2 > (8396) -4.00491333007813 > (8396) 2.65148615837097 > (8396) 3 > (8396) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 2.1700 1.2300 0.0000 C 0 0 0 0 0 0 3.1700 1.2300 0.0000 C 0 0 0 0 0 0 4.0300 0.7400 0.0000 C 0 0 0 0 0 0 4.0200 1.7400 0.0000 C 0 0 0 0 0 0 1.6700 0.3600 0.0000 N 0 0 0 0 0 0 0.6700 0.3600 0.0000 C 0 0 0 0 0 0 0.1700 1.2300 0.0000 C 0 0 0 0 0 0 -0.8300 1.2300 0.0000 C 0 0 0 0 0 0 -1.3300 0.3600 0.0000 C 0 0 0 0 0 0 -2.3300 0.3500 0.0000 C 0 0 0 0 0 0 -2.8300 -0.5100 0.0000 C 0 0 0 0 0 0 -3.8300 -0.6200 0.0000 S 0 0 0 0 0 0 -4.0300 -1.6000 0.0000 C 0 0 0 0 0 0 -3.1600 -2.1000 0.0000 C 0 0 0 0 0 0 -2.4200 -1.4200 0.0000 C 0 0 0 0 0 0 -2.8400 1.2200 0.0000 O 0 0 0 0 0 0 -0.8200 -0.5100 0.0000 C 0 0 0 0 0 0 0.1800 -0.5100 0.0000 C 0 0 0 0 0 0 1.6700 2.1000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 2 0 2 3 1 0 2 4 1 0 3 4 1 0 5 6 1 0 6 7 2 0 6 18 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 17 1 0 10 11 1 0 10 16 2 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 2 0 14 15 1 0 17 18 2 0 M END > (8397) ST081224 > (8397) C15H13NO2S > (8397) 271.339752197266 > (8397) > (8397) 105 > (8397) E > (8397) 11 > (8397) MyriaScreenII > (8397) http://myriascreen.com/ > (8397) C(C1CC1)(Nc1ccc(C(c2sccc2)=O)cc1)=O > (8397) cyclopropyl-N-[4-(2-thienylcarbonyl)phenyl]carboxamide > (8397) 3 > (8397) 4 > (8397) 2 > (8397) -4.25142049789429 > (8397) 3.77250814437866 > (8397) 2 > (8397) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.8600 0.7500 0.0000 S 0 0 0 0 0 0 -1.7300 1.2500 0.0000 N 0 0 0 0 0 0 -2.5900 0.7500 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7400 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 2.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7400 0.0000 C 0 0 0 0 0 0 0.0000 0.2600 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 0.2600 0.0000 C 0 0 0 0 0 0 1.7300 -0.7400 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 N 0 0 0 0 0 0 3.4700 -0.7400 0.0000 C 0 0 0 0 0 0 3.4700 0.2600 0.0000 N 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 4.3300 0.7500 0.0000 C 0 0 0 0 0 0 4.3300 -1.2500 0.0000 O 0 0 0 0 0 0 2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7400 0.0000 C 0 0 0 0 0 0 -0.3600 1.6200 0.0000 O 0 0 0 0 0 0 -1.3600 -0.1100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 24 2 0 1 25 2 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 10 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 11 12 2 0 11 23 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 22 1 0 15 16 1 0 15 21 1 0 16 17 1 0 16 20 2 0 17 18 1 0 17 19 1 0 22 23 2 0 M END > (8398) ST081255 > (8398) C18H21N3O3S > (8398) 359.449157714844 > (8398) > (8398) 105 > (8398) F > (8398) 11 > (8398) MyriaScreenII > (8398) http://myriascreen.com/ > (8398) S(Nc1c(cccc1C)C)(c1cc2CN(C)C(N(c2cc1)C)=O)(=O)=O > (8398) 6-{[(2,6-dimethylphenyl)amino]sulfonyl}-1,3-dimethyl-1,3,4-trihydroquinazolin- 2-one > (8398) 6 > (8398) 4 > (8398) 1 > (8398) -4.93063735961914 > (8398) 4.35932207107544 > (8398) 3 > (8398) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -2.0800 1.3100 0.0000 C 0 0 0 0 0 0 -2.0800 0.3200 0.0000 C 0 0 0 0 0 0 -1.2300 -0.1700 0.0000 C 0 0 0 0 0 0 -0.3700 0.3200 0.0000 C 0 0 0 0 0 0 -0.3700 1.3200 0.0000 C 0 0 0 0 0 0 -1.2300 1.8100 0.0000 C 0 0 0 0 0 0 0.4800 1.8200 0.0000 C 0 0 0 0 0 0 0.4800 2.8000 0.0000 O 0 0 0 0 0 0 1.3400 1.3200 0.0000 O 0 0 0 0 0 0 0.4900 -0.1700 0.0000 N 0 0 0 0 0 0 0.5900 -1.1600 0.0000 C 0 0 0 0 0 0 1.5600 -1.3600 0.0000 N 0 0 0 0 0 0 2.0500 -0.5000 0.0000 N 0 0 0 0 0 0 1.3900 0.2300 0.0000 C 0 0 0 0 0 0 2.0800 0.9400 0.0000 C 0 0 0 0 0 0 -0.1500 -1.8200 0.0000 C 0 0 0 0 0 0 -0.1500 -2.8000 0.0000 C 0 0 0 0 0 0 -1.1100 -2.0700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 2 0 10 11 1 0 10 14 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 16 18 1 0 17 18 1 0 M END > (8399) ST081281 > (8399) C13H13N3O2 > (8399) 243.265243530273 > (8399) > (8399) 105 > (8399) G > (8399) 11 > (8399) MyriaScreenII > (8399) http://myriascreen.com/ > (8399) c1cc(C(O)=O)c(n2c(nnc2C)C2CC2)cc1 > (8399) 2-(5-cyclopropyl-3-methyl-1,2,4-triazol-4-yl)benzoic acid > (8399) 5 > (8399) 4 > (8399) 3 > (8399) -3.90622425079346 > (8399) 3.25700664520264 > (8399) 2 > (8399) 1 $$$$ 12131116032D http://www.chemnavigator.com 8 8 0 0 0 0 0 0 0 0999 V2000 0.0100 -0.4000 0.0000 C 0 0 0 0 0 0 0.7600 0.0300 0.0000 C 0 0 0 0 0 0 0.7600 1.3100 0.0000 O 0 0 0 0 0 0 1.5800 -0.4400 0.0000 O 0 0 0 0 0 0 -0.7700 0.2000 0.0000 S 0 0 0 0 0 0 -1.5800 -0.4000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.3100 0.0000 C 0 0 0 0 0 0 -0.3100 -1.3100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 2 0 2 3 2 0 2 4 1 0 5 6 1 0 6 7 2 0 7 8 1 0 M END > (8400) ST081377 > (8400) C5H4O2S > (8400) 128.151565551758 > (8400) > (8400) 105 > (8400) H > (8400) 11 > (8400) MyriaScreenII > (8400) http://myriascreen.com/ > (8400) c1(C(=O)O)sccc1 > (8400) thiophene-2-carboxylic acid > (8400) 2 > (8400) 4 > (8400) 2 > (8400) -2.77746891975403 > (8400) 1.63718819618225 > (8400) 2 > (8400) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -0.4100 0.4800 0.0000 C 0 0 0 0 0 0 -0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 0.4100 -0.9500 0.0000 S 0 0 0 0 0 0 1.2300 -0.4700 0.0000 C 0 0 0 0 0 0 1.2300 0.4800 0.0000 N 0 0 0 0 0 0 2.0600 0.9500 0.0000 C 0 0 0 0 0 0 2.8800 0.4800 0.0000 O 0 0 0 0 0 0 2.0600 -0.9500 0.0000 O 0 0 0 0 0 0 -1.2300 -0.9500 0.0000 C 0 0 0 0 0 0 -2.0600 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0600 0.4800 0.0000 C 0 0 0 0 0 0 -1.2300 0.9500 0.0000 C 0 0 0 0 0 0 -2.8800 -0.9500 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 12 1 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 M END > (8401) R786039 > (8401) C8H6BrNO2S > (8401) 260.111175537109 > (8401) > (8401) 106 > (8401) A > (8401) 2 > (8401) MyriaScreenII > (8401) http://myriascreen.com/ > (8401) c12c(sc(n2CO)=O)cc(cc1)Br > (8401) 6-bromo-3-(hydroxymethyl)-3-hydrobenzothiazol-2-one > (8401) 3 > (8401) 4 > (8401) 2 > (8401) -3.19567894935608 > (8401) 1.4095846414566 > (8401) 2 > (8401) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 -3.6600 1.1900 0.0000 C 0 0 0 0 0 0 -3.9900 2.0900 0.0000 C 0 0 0 0 0 0 -3.3700 2.8300 0.0000 S 0 0 0 0 0 0 -2.4200 2.6600 0.0000 C 0 0 0 0 0 0 -2.0900 1.7600 0.0000 N 0 0 0 0 0 0 -1.1500 1.5900 0.0000 C 0 0 0 0 0 0 -0.2000 1.7600 0.0000 C 0 0 0 0 0 0 0.4200 1.0300 0.0000 C 0 0 0 0 0 0 1.2500 0.5400 0.0000 C 0 0 0 0 0 0 2.0800 1.0300 0.0000 C 0 0 0 0 0 0 2.0800 1.9900 0.0000 O 0 0 0 0 0 0 2.9100 0.5400 0.0000 C 0 0 0 0 0 0 1.2500 -0.4200 0.0000 C 0 0 0 0 0 0 0.4200 -0.9000 0.0000 O 0 0 0 0 0 0 2.0800 -0.9000 0.0000 N 0 0 0 0 0 0 2.0800 -1.8600 0.0000 C 0 0 0 0 0 0 2.9100 -2.3400 0.0000 S 0 0 0 0 0 0 3.7400 -1.8600 0.0000 C 0 0 0 0 0 0 3.7400 -0.9000 0.0000 C 0 0 0 0 0 0 4.5800 -0.4200 0.0000 C 0 0 0 0 0 0 5.4100 -0.9000 0.0000 C 0 0 0 0 0 0 5.4100 -1.8600 0.0000 C 0 0 0 0 0 0 4.5800 -2.3400 0.0000 C 0 0 0 0 0 0 1.2500 -2.3400 0.0000 O 0 0 0 0 0 0 1.2500 1.5100 0.0000 C 0 0 0 0 0 0 0.7500 1.7900 0.0000 O 0 0 0 0 0 0 1.7300 2.3400 0.0000 C 0 0 0 0 0 0 0.1300 2.6600 0.0000 O 0 0 0 0 0 0 -1.8100 3.4000 0.0000 O 0 0 0 0 0 0 -4.9300 2.2600 0.0000 C 0 0 0 0 0 0 -5.5500 1.5200 0.0000 C 0 0 0 0 0 0 -5.2200 0.6200 0.0000 C 0 0 0 0 0 0 -4.2700 0.4500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 33 1 0 2 3 1 0 2 30 1 0 3 4 1 0 4 5 1 0 4 29 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 28 2 0 8 9 1 0 9 10 1 0 9 13 1 0 9 25 1 0 10 11 2 0 10 12 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 24 2 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 25 26 2 0 25 27 1 0 30 31 2 0 31 32 1 0 32 33 2 0 M END > (8402) R786136 > (8402) C23H18N2O6S2 > (8402) 482.537811279297 > (8402) > (8402) 106 > (8402) B > (8402) 2 > (8402) MyriaScreenII > (8402) http://myriascreen.com/ > (8402) c12c(sc(n2CC(CC(C(=O)C)(C(=O)n2c(sc3c2cccc3)=O)C(=O)C)=O)=O)cccc1 > (8402) 4-acetyl-1-(2-oxo(3-hydrobenzothiazol-3-yl))-4-[(2-oxo(3-hydrobenzothiazol-3-y l))carbonyl]hexane-2,5-dione > (8402) 8 > (8402) 4 > (8402) 7 > (8402) -4.18847370147705 > (8402) -8.41866154223681E-03 > (8402) 6 > (8402) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.6700 0.0000 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 -1.4500 0.0000 S 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.8400 0.4800 0.0000 S 0 0 0 0 0 0 1.6700 0.0000 0.0000 C 0 0 0 0 0 0 1.6700 -0.9700 0.0000 C 0 0 0 0 0 0 2.5100 -1.4500 0.0000 C 0 0 0 0 0 0 3.3500 -0.9700 0.0000 C 0 0 0 0 0 0 3.3500 0.0000 0.0000 C 0 0 0 0 0 0 2.5100 0.4800 0.0000 C 0 0 0 0 0 0 0.8400 1.4500 0.0000 O 0 0 0 0 0 0 0.8400 -0.4800 0.0000 O 0 0 0 0 0 0 0.8400 -1.4500 0.0000 O 0 0 0 0 0 0 -2.5100 -1.4500 0.0000 C 0 0 0 0 0 0 -3.3500 -0.9700 0.0000 C 0 0 0 0 0 0 -3.3500 0.0000 0.0000 C 0 0 0 0 0 0 -2.5100 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 1 0 6 7 1 0 6 13 2 0 6 14 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (8403) R786330 > (8403) C13H9NO3S2 > (8403) 291.351409912109 > (8403) > (8403) 106 > (8403) C > (8403) 2 > (8403) MyriaScreenII > (8403) http://myriascreen.com/ > (8403) c12c(sc(n2S(c2ccccc2)(=O)=O)=O)cccc1 > (8403) 3-(phenylsulfonyl)-3-hydrobenzothiazol-2-one > (8403) 4 > (8403) 4 > (8403) 0 > (8403) -3.76650381088257 > (8403) 1.64888167381287 > (8403) 3 > (8403) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 2.1100 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 -1.7000 0.0000 O 0 0 0 0 0 0 -1.2600 -1.2200 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 1.2200 0.0000 C 0 0 0 0 0 0 0.4200 1.7000 0.0000 O 0 0 0 0 0 0 0.4200 2.6700 0.0000 C 0 0 0 0 0 0 -0.4200 3.1600 0.0000 C 0 0 0 0 0 0 -1.2600 1.7000 0.0000 C 0 0 0 0 0 0 1.2600 3.1600 0.0000 C 0 0 0 0 0 0 -2.1100 0.2400 0.0000 C 0 0 0 0 0 0 -2.9500 -0.2400 0.0000 N 0 0 0 0 0 0 -2.1100 -1.7000 0.0000 N 0 0 0 0 0 0 2.9500 -1.7000 0.0000 C 0 0 0 0 0 0 2.9500 -2.6700 0.0000 C 0 0 0 0 0 0 2.1100 -3.1600 0.0000 C 0 0 0 0 0 0 1.2600 -2.6700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 19 1 0 9 10 1 0 9 17 1 0 10 11 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 17 18 3 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (8404) R786705 > (8404) C19H14N2O2 > (8404) 302.332427978516 > (8404) > (8404) 106 > (8404) D > (8404) 2 > (8404) MyriaScreenII > (8404) http://myriascreen.com/ > (8404) c12c(ccc3c1OC(=C(C3c1oc(cc1)C)C#N)N)cccc2 > (8404) 2-amino-4-(5-methyl(2-furyl))-4H-benzo[h]chromene-3-carbonitrile > (8404) 4 > (8404) 4 > (8404) 1 > (8404) -4.64297294616699 > (8404) 4.3276948928833 > (8404) 2 > (8404) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.0000 0.0000 C 0 0 0 0 0 0 0.8300 0.9600 0.0000 C 0 0 0 0 0 0 1.6600 1.4400 0.0000 N 0 0 0 0 0 0 1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 1.6600 -1.4400 0.0000 C 0 0 0 0 0 0 3.3200 -1.4400 0.0000 C 0 0 0 0 0 0 3.3200 -0.4800 0.0000 C 0 0 0 0 0 0 2.4900 0.0000 0.0000 S 0 0 0 0 0 0 -1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 -2.4900 0.0000 0.0000 C 0 0 0 0 0 0 -2.4900 0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 1.4400 0.0000 C 0 0 0 0 0 0 -3.3200 1.4400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 3 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 M END > (8405) R786977 > (8405) C14H11NS > (8405) 225.314086914063 > (8405) > (8405) 106 > (8405) E > (8405) 2 > (8405) MyriaScreenII > (8405) http://myriascreen.com/ > (8405) c1c(/C=C(/C#N)c2cccs2)ccc(c1)C > (8405) (2E)-3-(4-methylphenyl)-2-(2-thienyl)prop-2-enenitrile > (8405) 1 > (8405) 4 > (8405) 1 > (8405) -4.42833042144775 > (8405) 4.53534936904907 > (8405) 0 > (8405) 0 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8100 -1.4100 0.0000 S 0 0 0 0 0 0 -1.6200 -0.9400 0.0000 C 0 0 0 0 0 0 -1.6200 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.0100 -0.9400 0.0000 C 0 0 0 0 0 0 0.8100 -1.4100 0.0000 N 0 0 0 0 0 0 0.8100 0.4700 0.0000 C 0 0 0 0 0 0 1.6200 0.0000 0.0000 O 0 0 0 0 0 0 2.4400 0.4700 0.0000 C 0 0 0 0 0 0 0.8100 1.4100 0.0000 O 0 0 0 0 0 0 -2.4400 0.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 11 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 10 2 0 8 9 1 0 M END > (8406) R786993 > (8406) C7H9NO2S > (8406) 171.220001220703 > (8406) > (8406) 106 > (8406) F > (8406) 2 > (8406) MyriaScreenII > (8406) http://myriascreen.com/ > (8406) s1cc(c(c1N)C(OC)=O)C > (8406) methyl 2-amino-4-methylthiophene-3-carboxylate > (8406) 3 > (8406) 4 > (8406) 2 > (8406) -3.10887145996094 > (8406) 1.78162860870361 > (8406) 2 > (8406) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -1.2100 0.9300 0.0000 C 0 0 0 0 0 0 -1.2100 0.0000 0.0000 C 0 0 0 0 0 0 -0.4000 -0.4600 0.0000 N 0 0 0 0 0 0 0.4000 0.0000 0.0000 C 0 0 0 0 0 0 0.4000 0.9300 0.0000 N 0 0 0 0 0 0 1.2100 -0.4600 0.0000 C 0 0 0 0 0 0 1.2100 -1.3900 0.0000 C 0 0 0 0 0 0 2.8100 -1.3900 0.0000 C 0 0 0 0 0 0 2.8100 -0.4600 0.0000 C 0 0 0 0 0 0 2.0100 0.0000 0.0000 S 0 0 0 0 0 0 3.6200 0.0000 0.0000 Br 0 0 0 0 0 0 -0.4000 -1.3900 0.0000 C 0 0 0 0 0 0 -2.0100 -0.4600 0.0000 C 0 0 0 0 0 0 -2.8100 0.0000 0.0000 C 0 0 0 0 0 0 -2.8100 0.9300 0.0000 C 0 0 0 0 0 0 -2.0100 1.3900 0.0000 C 0 0 0 0 0 0 -3.6200 1.3900 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > (8407) R787175 > (8407) C12H10BrN3S > (8407) 308.201629638672 > (8407) > (8407) 106 > (8407) G > (8407) 2 > (8407) MyriaScreenII > (8407) http://myriascreen.com/ > (8407) c12c(n(c(n2)c2ccc(s2)Br)C)ccc(c1)N > (8407) 2-(5-bromo(2-thienyl))-1-methylbenzimidazole-5-ylamine > (8407) 3 > (8407) 4 > (8407) 1 > (8407) -4.32651948928833 > (8407) 4.04225730895996 > (8407) 0 > (8407) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 34 0 0 0 0 0 0 0 0999 V2000 -1.2800 3.1500 0.0000 C 0 0 0 0 0 0 -1.6100 2.2500 0.0000 C 0 0 0 0 0 0 -0.9900 1.5100 0.0000 C 0 0 0 0 0 0 -0.0400 1.6800 0.0000 C 0 0 0 0 0 0 0.2900 2.5800 0.0000 C 0 0 0 0 0 0 0.1200 3.5300 0.0000 C 0 0 0 0 0 0 -0.6600 3.5500 0.0000 C 0 0 0 0 0 0 -1.4500 4.1000 0.0000 C 0 0 0 0 0 0 -0.9900 2.6400 0.0000 C 0 0 0 0 0 0 -0.3200 3.0700 0.0000 C 0 0 0 0 0 0 0.9100 1.8400 0.0000 C 0 0 0 0 0 0 1.7500 1.3600 0.0000 C 0 0 0 0 0 0 2.3700 0.6200 0.0000 N 0 0 0 0 0 0 3.3200 0.7900 0.0000 C 0 0 0 0 0 0 3.9400 0.0500 0.0000 N 0 0 0 0 0 0 2.6600 -1.0200 0.0000 C 0 0 0 0 0 0 2.0400 -0.2800 0.0000 C 0 0 0 0 0 0 1.0900 -0.4500 0.0000 O 0 0 0 0 0 0 2.3300 -1.9300 0.0000 C 0 0 0 0 0 0 2.3300 -2.8900 0.0000 C 0 0 0 0 0 0 3.1600 -3.3700 0.0000 C 0 0 0 0 0 0 3.1600 -4.3400 0.0000 C 0 0 0 0 0 0 2.3300 -4.8200 0.0000 C 0 0 0 0 0 0 1.4900 -4.3400 0.0000 C 0 0 0 0 0 0 1.4900 -3.3700 0.0000 C 0 0 0 0 0 0 3.1600 -6.2700 0.0000 O 0 0 0 0 0 0 4.0000 -5.7800 0.0000 C 0 0 0 0 0 0 4.0000 -4.8200 0.0000 O 0 0 0 0 0 0 3.6500 1.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 5 10 1 0 5 11 1 0 6 7 1 0 7 8 1 0 7 9 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 14 29 2 0 15 16 1 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 22 28 1 0 23 24 1 0 23 26 1 0 24 25 2 0 26 27 1 0 27 28 1 0 M END > (8408) R787752 > (8408) C23H28N2O4 > (8408) 396.486389160156 > (8408) > (8408) 106 > (8408) H > (8408) 2 > (8408) MyriaScreenII > (8408) http://myriascreen.com/ > (8408) C12CC3CC(CC(C1)C3)(C2)CCN1C(NC(C1=O)Cc1cc2c(cc1)OCO2)=O > (8408) 3-(2-adamantanylethyl)-5-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)-1,3-diazolid ine-2,4-dione > (8408) 6 > (8408) 4 > (8408) 4 > (8408) -5.3147406578064 > (8408) 5.21487474441528 > (8408) 4 > (8408) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 O 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 N 0 0 0 0 0 0 5.2000 1.0000 0.0000 N 0 0 0 0 0 0 3.4600 2.0000 0.0000 O 0 0 0 0 0 0 -3.4600 -2.0000 0.0000 Cl 0 0 0 0 0 0 -5.2000 1.0000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 3 4 2 0 3 20 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 19 2 0 17 18 1 0 M END > (8409) R787892 > (8409) C14H12Cl2N2O3 > (8409) 327.166351318359 > (8409) > (8409) 106 > (8409) A > (8409) 3 > (8409) MyriaScreenII > (8409) http://myriascreen.com/ > (8409) c1(cc(c(cc1)Oc1ccc(cc1)OCC(NN)=O)Cl)Cl > (8409) 2-[4-(2,4-dichlorophenoxy)phenoxy]acetohydrazide > (8409) 5 > (8409) 4 > (8409) 3 > (8409) -3.97524881362915 > (8409) 2.96294116973877 > (8409) 3 > (8409) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -2.5900 -5.4500 0.0000 C 0 0 0 0 0 0 -3.4900 -5.0100 0.0000 C 0 0 0 0 0 0 -3.7200 -4.0400 0.0000 C 0 0 0 0 0 0 -3.0900 -3.2600 0.0000 C 0 0 0 0 0 0 -2.0900 -3.2600 0.0000 C 0 0 0 0 0 0 -1.4700 -4.0400 0.0000 C 0 0 0 0 0 0 -1.6900 -5.0100 0.0000 C 0 0 0 0 0 0 -1.7800 -2.3000 0.0000 C 0 0 0 0 0 0 -2.5900 -1.7200 0.0000 C 0 0 0 0 0 0 -3.4000 -2.3000 0.0000 C 0 0 0 0 0 0 -0.7800 -2.3000 0.0000 C 0 0 0 0 0 0 -0.2800 -1.4400 0.0000 N 0 0 0 0 0 0 0.7200 -1.4400 0.0000 C 0 0 0 0 0 0 1.2200 -0.5700 0.0000 C 0 0 0 0 0 0 0.7200 0.2900 0.0000 N 0 0 0 0 0 0 -0.2800 0.2900 0.0000 C 0 0 0 0 0 0 -0.7800 -0.5700 0.0000 C 0 0 0 0 0 0 1.2200 1.1600 0.0000 C 0 0 0 0 0 0 2.2200 1.1600 0.0000 C 0 0 0 0 0 0 2.7200 2.0300 0.0000 C 0 0 0 0 0 0 2.2200 2.8900 0.0000 C 0 0 0 0 0 0 1.2200 2.8900 0.0000 C 0 0 0 0 0 0 0.7200 2.0300 0.0000 C 0 0 0 0 0 0 2.7200 0.2900 0.0000 O 0 0 0 0 0 0 3.7200 0.2900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 10 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 2 0 8 11 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 18 1 0 16 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 24 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 25 1 0 M END > (8410) R787949 > (8410) C22H24N2O > (8410) 332.445434570313 > (8410) > (8410) 106 > (8410) B > (8410) 3 > (8410) MyriaScreenII > (8410) http://myriascreen.com/ > (8410) c1ccc2c(cc1)c(cc2)CN1CCN(CC1)c1c(cccc1)OC > (8410) 1-[4-(azulenylmethyl)piperazinyl]-2-methoxybenzene > (8410) 3 > (8410) 4 > (8410) 2 > (8410) -5.3043909072876 > (8410) 5.35839128494263 > (8410) 1 > (8410) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -2.0900 -5.4500 0.0000 C 0 0 0 0 0 0 -2.9900 -5.0100 0.0000 C 0 0 0 0 0 0 -3.2200 -4.0400 0.0000 C 0 0 0 0 0 0 -2.5900 -3.2600 0.0000 C 0 0 0 0 0 0 -1.5900 -3.2600 0.0000 C 0 0 0 0 0 0 -0.9700 -4.0400 0.0000 C 0 0 0 0 0 0 -1.1900 -5.0100 0.0000 C 0 0 0 0 0 0 -1.2800 -2.3000 0.0000 C 0 0 0 0 0 0 -2.0900 -1.7200 0.0000 C 0 0 0 0 0 0 -2.9000 -2.3000 0.0000 C 0 0 0 0 0 0 -0.2800 -2.3000 0.0000 C 0 0 0 0 0 0 0.2200 -1.4400 0.0000 N 0 0 0 0 0 0 1.2200 -1.4400 0.0000 C 0 0 0 0 0 0 1.7200 -0.5700 0.0000 C 0 0 0 0 0 0 1.2200 0.2900 0.0000 N 0 0 0 0 0 0 0.2200 0.2900 0.0000 C 0 0 0 0 0 0 -0.2800 -0.5700 0.0000 C 0 0 0 0 0 0 1.7200 1.1600 0.0000 C 0 0 0 0 0 0 2.7200 1.1600 0.0000 N 0 0 0 0 0 0 3.2200 2.0300 0.0000 C 0 0 0 0 0 0 2.7200 2.8900 0.0000 C 0 0 0 0 0 0 1.7200 2.8900 0.0000 C 0 0 0 0 0 0 1.2200 2.0300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 7 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 10 2 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 2 0 8 11 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 18 1 0 16 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (8411) R788031 > (8411) C19H20N4 > (8411) 304.394744873047 > (8411) > (8411) 106 > (8411) C > (8411) 3 > (8411) MyriaScreenII > (8411) http://myriascreen.com/ > (8411) c1ccc2c(cc1)c(cc2)CN1CCN(CC1)c1ncccn1 > (8411) 2-[4-(azulenylmethyl)piperazinyl]pyrimidine > (8411) 4 > (8411) 4 > (8411) 1 > (8411) -4.33020782470703 > (8411) 2.52424693107605 > (8411) 0 > (8411) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 30 0 0 0 0 0 0 0 0999 V2000 -2.5800 1.2200 0.0000 N 0 0 0 0 0 0 -3.4300 1.7100 0.0000 C 0 0 0 0 0 0 -3.4300 2.6900 0.0000 N 0 0 0 0 0 0 -1.7400 2.6900 0.0000 C 0 0 0 0 0 0 -1.7400 1.7100 0.0000 C 0 0 0 0 0 0 -2.5800 0.2400 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2400 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2200 0.0000 C 0 0 0 0 0 0 -0.8900 -1.7100 0.0000 C 0 0 0 0 0 0 -0.0400 -1.2200 0.0000 C 0 0 0 0 0 0 -0.0400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8900 0.2400 0.0000 C 0 0 0 0 0 0 0.8000 -1.7100 0.0000 O 0 0 0 0 0 0 1.6500 -1.2200 0.0000 C 0 0 0 0 0 0 -0.8900 -2.6900 0.0000 C 0 0 0 0 0 0 -1.7300 -3.1700 0.0000 C 0 0 0 0 0 0 -0.0400 -3.1700 0.0000 C 0 0 0 0 0 0 -1.7300 -2.2000 0.0000 C 0 0 0 0 0 0 0.8900 2.6100 0.0000 C 0 0 0 0 0 0 0.8900 1.6300 0.0000 C 0 0 0 0 0 0 1.7400 1.1400 0.0000 C 0 0 0 0 0 0 2.5800 1.6300 0.0000 C 0 0 0 0 0 0 2.5800 2.6100 0.0000 C 0 0 0 0 0 0 1.7400 3.1000 0.0000 C 0 0 0 0 0 0 3.4300 1.1400 0.0000 S 0 0 0 0 0 0 4.2700 1.6300 0.0000 O 0 0 0 0 0 0 3.4300 0.1700 0.0000 O 0 0 0 0 0 0 3.4300 2.1200 0.0000 O 0 0 0 0 0 0 0.0400 3.1000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 6 1 0 2 3 2 0 3 4 1 0 4 5 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 1 0 15 17 1 0 15 18 1 0 19 20 2 0 19 24 1 0 19 29 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 1 0 25 27 2 0 25 28 2 0 M CHG 2 3 1 26 -1 M END > (8412) R788309 > (8412) C22H28N2O4S > (8412) 416.541412353516 > (8412) > (8412) 106 > (8412) D > (8412) 3 > (8412) MyriaScreenII > (8412) http://myriascreen.com/ > (8412) n1(c[nH+]cc1)Cc1cc(c(cc1)OC)C(C)(C)C.c1(ccc(cc1)S([O-])(=O)=O)C > (8412) 2-(tert-butyl)-4-(imidazolylmethyl)-1-methoxybenzene, 4-methylbenzenesulfonic acid > (8412) 6 > (8412) 3 > (8412) 3 > (8412) -5.07550048828125 > (8412) 6.03094482421875 > (8412) 4 > (8412) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.0000 0.0000 N 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 0.0000 1.4600 0.0000 O 0 0 0 0 0 0 1.6800 1.4600 0.0000 C 0 0 0 0 0 0 2.5300 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 -0.4900 0.0000 C 0 0 0 0 0 0 1.6800 -1.4600 0.0000 O 0 0 0 0 0 0 3.3700 1.4600 0.0000 C 0 0 0 0 0 0 3.3700 2.4300 0.0000 C 0 0 0 0 0 0 2.5300 2.9200 0.0000 C 0 0 0 0 0 0 1.6800 2.4300 0.0000 C 0 0 0 0 0 0 -0.8400 0.0000 0.0000 C 0 0 0 0 0 0 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 1.4600 0.0000 C 0 0 0 0 0 0 -2.5300 0.9700 0.0000 C 0 0 0 0 0 0 -2.5300 0.0000 0.0000 C 0 0 0 0 0 0 -1.6800 -0.4900 0.0000 C 0 0 0 0 0 0 -3.3700 -0.4900 0.0000 C 0 0 0 0 0 0 -4.2100 0.0000 0.0000 C 0 0 0 0 0 0 -3.3700 -1.4600 0.0000 C 0 0 0 0 0 0 -3.3700 0.4900 0.0000 C 0 0 0 0 0 0 -3.3700 1.4600 0.0000 O 0 0 0 0 0 0 -4.2100 0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 1 0 2 7 1 0 3 4 2 0 3 5 1 0 5 6 2 0 5 12 1 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 23 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 23 24 1 0 M END > (8413) R788317 > (8413) C20H21NO3 > (8413) 323.391693115234 > (8413) > (8413) 106 > (8413) E > (8413) 3 > (8413) MyriaScreenII > (8413) http://myriascreen.com/ > (8413) C(N1C(=O)c2c(C1=O)cccc2)c1ccc(c(c1)C(C)(C)C)OC > (8413) 2-{[3-(tert-butyl)-4-methoxyphenyl]methyl}benzo[c]azoline-1,3-dione > (8413) 4 > (8413) 4 > (8413) 2 > (8413) -4.65401840209961 > (8413) 3.59242725372314 > (8413) 3 > (8413) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 1.9300 0.0000 C 0 0 0 0 0 0 0.8400 1.9300 0.0000 N 0 0 0 0 0 0 0.8300 0.9700 0.0000 C 0 0 0 0 0 0 1.6700 0.4800 0.0000 C 0 0 0 0 0 0 1.6700 2.4200 0.0000 O 0 0 0 0 0 0 -1.6800 2.4200 0.0000 C 0 0 0 0 0 0 -2.5100 1.9300 0.0000 C 0 0 0 0 0 0 -2.5100 0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 0.8400 -1.9300 0.0000 C 0 0 0 0 0 0 0.0000 -2.4200 0.0000 C 0 0 0 0 0 0 -0.8300 -1.9300 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6700 -0.4900 0.0000 N 0 0 0 0 0 0 -2.5100 -0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 8 1 0 4 5 2 0 4 7 1 0 5 6 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 M CHG 2 4 1 7 -1 M END > (8414) R788511 > (8414) C14H21N3O2 > (8414) 263.339752197266 > (8414) > (8414) 106 > (8414) F > (8414) 3 > (8414) MyriaScreenII > (8414) http://myriascreen.com/ > (8414) n1(c2c([n+](c1C)[O-])CCCC2)C\1CCCCC1=N\O > (8414) 3-(2-(hydroxyimino)cyclohexyl)-2-methyl-3,4,5,6,7-pentahydrobenzimidazol-1-ol > (8414) 5 > (8414) 4 > (8414) 2 > (8414) -4.49732971191406 > (8414) 4.6427526473999 > (8414) 2 > (8414) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -3.2600 0.1900 0.0000 N 0 0 0 0 0 0 -2.9300 1.0900 0.0000 C 0 0 0 0 0 0 -1.9900 1.2600 0.0000 C 0 0 0 0 0 0 -1.7000 -0.3800 0.0000 N 0 0 0 0 0 0 -2.6500 -0.5400 0.0000 C 0 0 0 0 0 0 -2.9700 -1.4400 0.0000 C 0 0 0 0 0 0 -1.0800 -1.1100 0.0000 O 0 0 0 0 0 0 -1.6600 2.1600 0.0000 C 0 0 0 0 0 0 -1.6600 3.1200 0.0000 C 0 0 0 0 0 0 -3.5500 1.8200 0.0000 C 0 0 0 0 0 0 -4.2100 0.0200 0.0000 C 0 0 0 0 0 0 -4.5300 -0.8800 0.0000 C 0 0 0 0 0 0 -5.4800 -1.0500 0.0000 C 0 0 0 0 0 0 -4.8200 0.7500 0.0000 C 0 0 0 0 0 0 -4.5000 1.6600 0.0000 N 0 0 0 0 0 0 -5.1200 2.3900 0.0000 O 0 0 0 0 0 0 -5.7700 0.5800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 1 0 2 3 2 0 2 10 1 0 3 4 1 0 3 8 1 0 4 5 2 0 4 7 1 0 5 6 1 0 8 9 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 2 0 14 17 1 0 15 16 1 0 M CHG 2 4 1 7 -1 M END > (8415) R788627 > (8415) C12H21N3O2 > (8415) 239.317764282227 > (8415) > (8415) 106 > (8415) G > (8415) 3 > (8415) MyriaScreenII > (8415) http://myriascreen.com/ > (8415) n1(c(c([n+](c1C)[O-])CC)C)C(CC)\C(=N\O)C > (8415) 4-ethyl-1-(1-ethyl-2-(hydroxyimino)propyl)-2,5-dimethylimidazol-3-ol > (8415) 5 > (8415) 4 > (8415) 5 > (8415) -4.23056221008301 > (8415) 4.0682954788208 > (8415) 2 > (8415) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -0.8100 -0.2400 0.0000 N 0 0 0 0 0 0 -1.6300 0.2400 0.0000 C 0 0 0 0 0 0 -1.6300 1.1800 0.0000 C 0 0 0 0 0 0 0.0000 1.1800 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8100 -0.2400 0.0000 C 0 0 0 0 0 0 0.8100 -1.1800 0.0000 C 0 0 0 0 0 0 1.6300 -1.6500 0.0000 N 0 0 0 0 0 0 2.4500 -1.1800 0.0000 C 0 0 0 0 0 0 2.4500 -0.2400 0.0000 C 0 0 0 0 0 0 3.2700 0.2400 0.0000 C 0 0 0 0 0 0 4.0900 -0.2400 0.0000 C 0 0 0 0 0 0 4.0900 -1.1800 0.0000 C 0 0 0 0 0 0 3.2700 -1.6500 0.0000 C 0 0 0 0 0 0 0.8200 1.6500 0.0000 O 0 0 0 0 0 0 -2.4500 1.6500 0.0000 C 0 0 0 0 0 0 -2.4500 -0.2400 0.0000 C 0 0 0 0 0 0 -3.2700 0.2400 0.0000 C 0 0 0 0 0 0 -4.0900 -0.2400 0.0000 C 0 0 0 0 0 0 -4.0900 -1.1800 0.0000 C 0 0 0 0 0 0 -3.2700 -1.6500 0.0000 C 0 0 0 0 0 0 -2.4500 -1.1800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 17 1 0 3 4 1 0 3 16 1 0 4 5 2 0 4 15 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M CHG 2 4 1 15 -1 M END > (8416) R789046 > (8416) C18H15N3O > (8416) 289.336730957031 > (8416) > (8416) 106 > (8416) H > (8416) 3 > (8416) MyriaScreenII > (8416) http://myriascreen.com/ > (8416) [nH]1c(c([n+](c1c1c[nH]c2c1cccc2)[O-])C)c1ccccc1 > (8416) 2-indol-3-yl-4-methyl-5-phenylimidazol-3-ol > (8416) 4 > (8416) 4 > (8416) 1 > (8416) -4.97186851501465 > (8416) 5.67992877960205 > (8416) 1 > (8416) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -1.6100 0.8700 0.0000 C 0 0 0 0 0 0 -1.6100 -0.0600 0.0000 C 0 0 0 0 0 0 -0.8100 -0.5300 0.0000 N 0 0 0 0 0 0 0.0000 -0.0600 0.0000 C 0 0 0 0 0 0 0.0000 0.8700 0.0000 C 0 0 0 0 0 0 0.8100 1.3400 0.0000 N 0 0 0 0 0 0 1.6100 0.8700 0.0000 C 0 0 0 0 0 0 1.6100 -0.0600 0.0000 C 0 0 0 0 0 0 2.4200 -0.5300 0.0000 S 0 0 0 0 0 0 3.2300 -0.0600 0.0000 C 0 0 0 0 0 0 3.2300 0.8700 0.0000 C 0 0 0 0 0 0 1.9600 -1.3400 0.0000 O 0 0 0 0 0 0 2.8900 -1.3400 0.0000 O 0 0 0 0 0 0 0.8100 -0.5300 0.0000 O 0 0 0 0 0 0 -2.4200 -0.5300 0.0000 C 0 0 0 0 0 0 -3.2300 -0.0600 0.0000 C 0 0 0 0 0 0 -3.2300 0.8700 0.0000 C 0 0 0 0 0 0 -2.4200 1.3400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 2 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 9 13 2 0 10 11 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (8417) R795747 > (8417) C12H12N2O3S > (8417) 264.304962158203 > (8417) > (8417) 106 > (8417) A > (8417) 4 > (8417) MyriaScreenII > (8417) http://myriascreen.com/ > (8417) c1/2c(NC(C2=N\C2CS(CC2)(=O)=O)=O)cccc1 > (8417) 3-[(2-oxo-1H-benzo[d]azolin-3-ylidene)azamethyl]thiolane-1,1-dione > (8417) 5 > (8417) 4 > (8417) 1 > (8417) -2.82828330993652 > (8417) -0.718977034091949 > (8417) 3 > (8417) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.0300 0.9400 0.0000 C 0 0 0 0 0 0 -2.0300 0.0000 0.0000 C 0 0 0 0 0 0 -1.2200 -0.4700 0.0000 S 0 0 0 0 0 0 -0.4100 0.0000 0.0000 C 0 0 0 0 0 0 -0.4100 0.9400 0.0000 C 0 0 0 0 0 0 0.4100 1.4100 0.0000 Cl 0 0 0 0 0 0 0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 1.2200 0.0000 0.0000 N 0 0 0 0 0 0 2.0300 -0.4700 0.0000 C 0 0 0 0 0 0 2.8400 0.0000 0.0000 C 0 0 0 0 0 0 3.6500 -0.4700 0.0000 O 0 0 0 0 0 0 4.4700 0.0000 0.0000 C 0 0 0 0 0 0 4.4700 0.9400 0.0000 C 0 0 0 0 0 0 2.8400 0.9400 0.0000 C 0 0 0 0 0 0 0.4100 -1.4100 0.0000 O 0 0 0 0 0 0 -2.8400 -0.4700 0.0000 C 0 0 0 0 0 0 -3.6500 0.0000 0.0000 C 0 0 0 0 0 0 -3.6500 0.9400 0.0000 C 0 0 0 0 0 0 -2.8400 1.4100 0.0000 C 0 0 0 0 0 0 -4.4700 -0.4700 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 15 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 13 14 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (8418) R799858 > (8418) C14H9Cl2NO2S > (8418) 326.202392578125 > (8418) > (8418) 106 > (8418) B > (8418) 4 > (8418) MyriaScreenII > (8418) http://myriascreen.com/ > (8418) c12c(sc(c2Cl)C(NCc2occc2)=O)cc(cc1)Cl > (8418) (3,6-dichlorobenzo[b]thiophen-2-yl)-N-(2-furylmethyl)carboxamide > (8418) 3 > (8418) 4 > (8418) 3 > (8418) -4.71452236175537 > (8418) 4.77286338806152 > (8418) 2 > (8418) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 1.4500 0.0000 N 0 0 0 0 0 0 0.8400 1.4500 0.0000 N 0 0 0 0 0 0 0.8300 0.4800 0.0000 C 0 0 0 0 0 0 1.6700 0.0000 0.0000 C 0 0 0 0 0 0 1.6700 -0.9700 0.0000 C 0 0 0 0 0 0 2.5100 -1.4500 0.0000 C 0 0 0 0 0 0 3.3500 -0.9700 0.0000 C 0 0 0 0 0 0 3.3500 0.0000 0.0000 C 0 0 0 0 0 0 2.5100 0.4800 0.0000 C 0 0 0 0 0 0 4.1800 -1.4500 0.0000 O 0 0 0 0 0 0 -1.6700 0.0000 0.0000 C 0 0 0 0 0 0 -2.5100 0.4800 0.0000 C 0 0 0 0 0 0 -3.3400 0.0000 0.0000 C 0 0 0 0 0 0 -3.3400 -0.9700 0.0000 C 0 0 0 0 0 0 -2.5100 -1.4500 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9700 0.0000 C 0 0 0 0 0 0 -4.1800 -1.4500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 13 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (8419) R813656 > (8419) C14H10N2O2S > (8419) 270.311676025391 > (8419) > (8419) 106 > (8419) C > (8419) 4 > (8419) MyriaScreenII > (8419) http://myriascreen.com/ > (8419) s1c(nnc1c1ccc(cc1)O)c1ccc(cc1)O > (8419) 4-[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]phenol > (8419) 4 > (8419) 4 > (8419) 2 > (8419) -3.76164746284485 > (8419) 3.0562732219696 > (8419) 2 > (8419) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -2.0000 0.0000 C 0 0 0 0 0 0 3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 O 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 2.0000 0.0000 O 0 0 0 0 0 0 -2.1700 2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.0000 0.0000 O 0 0 0 0 0 0 -3.9000 -2.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 13 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 2 0 15 20 1 0 16 17 1 0 16 23 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 23 24 1 0 M END > (8420) R814369 > (8420) C19H18N2O3 > (8420) 322.363586425781 > (8420) > (8420) 106 > (8420) D > (8420) 4 > (8420) MyriaScreenII > (8420) http://myriascreen.com/ > (8420) N(C(Nc1c2c(ccc1)cccc2)=O)c1c(ccc(c1)OC)OC > (8420) N-(2,5-dimethoxyphenyl)(naphthylamino)carboxamide > (8420) 5 > (8420) 4 > (8420) 2 > (8420) -4.7946515083313 > (8420) 4.67459917068481 > (8420) 3 > (8420) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.7500 0.0000 N 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 N 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 5.2000 -0.7500 0.0000 C 0 0 0 0 0 0 5.2000 -1.7500 0.0000 C 0 0 0 0 0 0 4.3300 -2.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 O 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.7500 0.0000 C 0 0 0 0 0 0 -5.2000 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 2.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 13 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 21 22 1 0 21 24 1 0 22 23 1 0 M END > (8421) R814458 > (8421) C21H22N2O > (8421) 318.418548583984 > (8421) > (8421) 106 > (8421) E > (8421) 4 > (8421) MyriaScreenII > (8421) http://myriascreen.com/ > (8421) N(C(Nc1c2c(ccc1)cccc2)=O)c1ccc(cc1)C(CC)C > (8421) N-[4-(methylpropyl)phenyl](naphthylamino)carboxamide > (8421) 3 > (8421) 3 > (8421) 1 > (8421) -5.60882091522217 > (8421) 7.0599193572998 > (8421) 1 > (8421) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 C 0 0 0 0 0 0 0.4200 -1.4400 0.0000 N 0 0 0 0 0 0 1.2500 -0.9600 0.0000 N 0 0 0 0 0 0 1.2500 0.0000 0.0000 C 0 0 0 0 0 0 2.0800 0.4800 0.0000 C 0 0 0 0 0 0 2.9100 0.0000 0.0000 N 0 0 0 0 0 0 3.7400 0.4800 0.0000 N 0 0 0 0 0 0 2.0800 1.4400 0.0000 O 0 0 0 0 0 0 -1.2500 -1.4400 0.0000 C 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 0.0000 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -2.9100 -0.4800 0.0000 C 0 0 0 0 0 0 -3.7400 0.0000 0.0000 C 0 0 0 0 0 0 -2.9100 -1.4400 0.0000 C 0 0 0 0 0 0 -2.9100 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 9 2 0 7 8 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 M END > (8422) R817007 > (8422) C12H20N4O > (8422) 236.317153930664 > (8422) > (8422) 106 > (8422) F > (8422) 4 > (8422) MyriaScreenII > (8422) http://myriascreen.com/ > (8422) c12c([nH]nc2C(NN)=O)CCC(C1)C(C)(C)C > (8422) 5-(tert-butyl)-1H-4,5,6,7-tetrahydroindazole-3-carbohydrazide > (8422) 5 > (8422) 4 > (8422) 1 > (8422) -3.40416789054871 > (8422) 2.30366110801697 > (8422) 1 > (8422) 4 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 N 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 N 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.5000 0.0000 O 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 N 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 -1.5000 0.0000 N 0 0 0 0 0 0 4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 5.6300 -1.5000 0.0000 C 0 0 0 0 0 0 4.7600 0.0000 0.0000 O 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 -4.7600 -1.5000 0.0000 C 0 0 0 0 0 0 -5.6300 -1.0000 0.0000 C 0 0 0 0 0 0 -5.6300 0.0000 0.0000 C 0 0 0 0 0 0 -4.7600 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 21 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 18 19 1 0 18 20 2 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (8423) R818240 > (8423) C18H16N4O3 > (8423) 336.350189208984 > (8423) > (8423) 106 > (8423) G > (8423) 4 > (8423) MyriaScreenII > (8423) http://myriascreen.com/ > (8423) c12c(ncn(c1=O)CC(Nc1ccc(cc1)NC(C)=O)=O)cccc2 > (8423) N-[4-(acetylamino)phenyl]-2-(4-oxo(3-hydroquinazolin-3-yl))acetamide > (8423) 7 > (8423) 4 > (8423) 2 > (8423) -3.54703164100647 > (8423) 0.372235089540482 > (8423) 3 > (8423) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 38 0 0 0 0 0 0 0 0999 V2000 -1.9300 -0.7400 0.0000 C 0 0 0 0 0 0 -1.9300 -1.7200 0.0000 C 0 0 0 0 0 0 -1.0800 -2.2100 0.0000 N 0 0 0 0 0 0 -0.2300 -1.7200 0.0000 C 0 0 0 0 0 0 -0.2300 -0.7400 0.0000 N 0 0 0 0 0 0 -1.0800 -0.2500 0.0000 C 0 0 0 0 0 0 -1.0800 0.7400 0.0000 C 0 0 0 0 0 0 0.6200 0.7400 0.0000 C 0 0 0 0 0 0 0.6200 -0.2500 0.0000 C 0 0 0 0 0 0 1.4700 -0.7400 0.0000 C 0 0 0 0 0 0 2.3200 -0.2500 0.0000 O 0 0 0 0 0 0 1.4700 -1.7200 0.0000 C 0 0 0 0 0 0 2.3200 -2.2100 0.0000 C 0 0 0 0 0 0 2.3200 -3.1900 0.0000 C 0 0 0 0 0 0 1.4700 -3.6800 0.0000 C 0 0 0 0 0 0 0.6200 -3.1900 0.0000 C 0 0 0 0 0 0 0.6200 -2.2100 0.0000 C 0 0 0 0 0 0 3.1700 -3.6800 0.0000 C 0 0 0 0 0 0 4.0200 -3.1900 0.0000 C 0 0 0 0 0 0 4.0200 -2.2100 0.0000 C 0 0 0 0 0 0 3.1700 -1.7200 0.0000 C 0 0 0 0 0 0 -1.9300 1.2300 0.0000 C 0 0 0 0 0 0 -2.7800 0.7400 0.0000 O 0 0 0 0 0 0 -2.4200 2.0800 0.0000 C 0 0 0 0 0 0 -1.9300 2.9300 0.0000 C 0 0 0 0 0 0 -2.4200 3.7800 0.0000 C 0 0 0 0 0 0 -3.4000 3.7800 0.0000 C 0 0 0 0 0 0 -3.8900 2.9300 0.0000 C 0 0 0 0 0 0 -3.4000 2.0800 0.0000 C 0 0 0 0 0 0 -2.7800 -2.2100 0.0000 C 0 0 0 0 0 0 -3.6300 -1.7200 0.0000 C 0 0 0 0 0 0 -3.6300 -0.7400 0.0000 C 0 0 0 0 0 0 -2.7800 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 33 1 0 2 3 1 0 2 30 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 7 22 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 21 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 2 0 22 24 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 30 31 2 0 31 32 1 0 32 33 2 0 M END > (8424) R818984 > (8424) C29H18N2O2 > (8424) 426.474212646484 > (8424) > (8424) 106 > (8424) H > (8424) 4 > (8424) MyriaScreenII > (8424) http://myriascreen.com/ > (8424) c12c(ncn3c1c(cc3C(=O)c1c3c(ccc1)cccc3)C(=O)c1ccccc1)cccc2 > (8424) 8-(naphthylcarbonyl)(7-hydropyrrolo[1,2-c]quinazolin-10-yl) phenyl ketone > (8424) 4 > (8424) 3 > (8424) 3 > (8424) -6.23222541809082 > (8424) 6.59233283996582 > (8424) 2 > (8424) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 N 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 O 0 0 0 0 0 0 2.1700 1.5000 0.0000 O 0 0 0 0 0 0 -3.0300 -1.5000 0.0000 Br 0 0 0 0 0 0 -1.3000 1.5000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 3 4 2 0 3 12 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 M END > (8425) R822086 > (8425) C8H7BrClNO2 > (8425) 264.505828857422 > (8425) > (8425) 106 > (8425) A > (8425) 5 > (8425) MyriaScreenII > (8425) http://myriascreen.com/ > (8425) c1(cc(ccc1NCC(O)=O)Br)Cl > (8425) 2-[(4-bromo-2-chlorophenyl)amino]acetic acid > (8425) 3 > (8425) 4 > (8425) 3 > (8425) -3.32560062408447 > (8425) 2.39468026161194 > (8425) 2 > (8425) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.4200 0.9600 0.0000 N 0 0 0 0 0 0 -1.2500 1.4400 0.0000 N 0 0 0 0 0 0 -1.2500 2.4000 0.0000 O 0 0 0 0 0 0 0.4100 2.4000 0.0000 C 0 0 0 0 0 0 0.4100 1.4400 0.0000 C 0 0 0 0 0 0 1.2400 2.8800 0.0000 O 0 0 0 0 0 0 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -1.4400 0.0000 C 0 0 0 0 0 0 -0.4200 -1.9200 0.0000 C 0 0 0 0 0 0 0.4200 -1.4400 0.0000 C 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 1.2500 0.0000 0.0000 C 0 0 0 0 0 0 2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -2.8800 0.0000 Br 0 0 0 0 0 0 -2.0800 0.0000 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 7 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 8 16 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 1 0 M CHG 2 1 1 2 -1 M END > (8426) R822175 > (8426) C10H8Br2N2O2 > (8426) 347.993804931641 > (8426) > (8426) 106 > (8426) B > (8426) 5 > (8426) MyriaScreenII > (8426) http://myriascreen.com/ > (8426) [n+]1([n-]oc(c1)=O)c1c(cc(cc1CC)Br)Br > (8426) 3-(2,4-dibromo-6-ethylphenyl)-1,2,3-oxadiazolin-5-one > (8426) 4 > (8426) 4 > (8426) 1 > (8426) -4.49597072601318 > (8426) 4.90192699432373 > (8426) 2 > (8426) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 N 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 2 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (8427) R822280 > (8427) C14H17N3O > (8427) 243.30859375 > (8427) > (8427) 106 > (8427) C > (8427) 5 > (8427) MyriaScreenII > (8427) http://myriascreen.com/ > (8427) c1(n(cnc2c1cccc2)CN1CCCCC1)=O > (8427) 3-(piperidylmethyl)-3-hydroquinazolin-4-one > (8427) 4 > (8427) 4 > (8427) 1 > (8427) -3.75312447547913 > (8427) 1.85687267780304 > (8427) 1 > (8427) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -2.0600 0.0000 0.0000 O 0 0 0 0 0 0 -2.8900 0.4800 0.0000 C 0 0 0 0 0 0 -2.8900 1.4300 0.0000 C 0 0 0 0 0 0 -1.2400 1.4300 0.0000 C 0 0 0 0 0 0 -1.2400 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 0.4100 0.4800 0.0000 N 0 0 0 0 0 0 1.2400 0.0000 0.0000 C 0 0 0 0 0 0 1.2400 -0.9600 0.0000 C 0 0 0 0 0 0 2.0600 -1.4300 0.0000 C 0 0 0 0 0 0 2.8900 -0.9600 0.0000 C 0 0 0 0 0 0 2.8900 0.0000 0.0000 C 0 0 0 0 0 0 2.0600 0.4700 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 14 2 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (8428) R822434 > (8428) C11H15NO2 > (8428) 193.245635986328 > (8428) > (8428) 106 > (8428) D > (8428) 5 > (8428) MyriaScreenII > (8428) http://myriascreen.com/ > (8428) o1cccc1C(NC1CCCCC1)=O > (8428) N-cyclohexyl-2-furylcarboxamide > (8428) 3 > (8428) 4 > (8428) 2 > (8428) -3.49301767349243 > (8428) 2.43043994903564 > (8428) 2 > (8428) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -2.9400 -1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 -0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 N 0 0 0 0 0 0 -1.2600 -2.1900 0.0000 C 0 0 0 0 0 0 -2.1000 -2.6700 0.0000 C 0 0 0 0 0 0 -2.9400 -2.1900 0.0000 C 0 0 0 0 0 0 -0.4100 -0.7300 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 0.2400 0.0000 S 0 0 0 0 0 0 -1.2600 1.7000 0.0000 N 0 0 0 0 0 0 0.4300 -1.2100 0.0000 C 0 0 0 0 0 0 0.4300 -2.1900 0.0000 O 0 0 0 0 0 0 1.2700 -0.7300 0.0000 C 0 0 0 0 0 0 2.1100 -1.2100 0.0000 C 0 0 0 0 0 0 2.9500 -0.7300 0.0000 C 0 0 0 0 0 0 2.9500 0.2400 0.0000 C 0 0 0 0 0 0 2.1100 0.7300 0.0000 C 0 0 0 0 0 0 1.2700 0.2400 0.0000 C 0 0 0 0 0 0 3.7900 -1.2100 0.0000 N 0 0 0 0 0 0 4.6300 -0.7300 0.0000 O 0 0 0 0 0 0 3.7900 -2.1900 0.0000 O 0 0 0 0 0 0 -0.6300 -2.5600 0.0000 S 0 0 0 0 0 0 -0.6300 -3.5300 0.0000 C 0 0 0 0 0 0 -1.4700 -4.0200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 1 0 2 9 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 11 1 0 8 9 1 0 8 10 1 0 11 12 2 0 11 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 19 20 1 0 19 21 2 0 22 23 1 0 23 24 3 0 M CHG 4 9 1 19 1 20 -1 22 -1 M END > (8429) R822671 > (8429) C15H10N4O3S2 > (8429) 358.401550292969 > (8429) > (8429) 106 > (8429) E > (8429) 5 > (8429) MyriaScreenII > (8429) http://myriascreen.com/ > (8429) c1c2n(ccc1)c(c([s+]2)N)C(=O)c1cc(ccc1)[N+]([O-])=O.[S-]C#N > (8429) 2-amino(4-hydro-1,3-thiazolo[3,2-a]pyridin-3-yl) 3-nitrophenyl ketone, sulfany lmethanenitrile > (8429) 7 > (8429) 4 > (8429) 2 > (8429) -3.52920198440552 > (8429) 2.1303334236145 > (8429) 3 > (8429) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 4.3300 -1.0000 0.0000 Cl 0 0 0 0 0 0 4.3300 1.0000 0.0000 Cl 0 0 0 0 0 0 0.0000 0.5000 0.0000 O 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 11 1 0 8 9 2 0 8 10 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 M END > (8430) R823066 > (8430) C13H9Cl2FN2O > (8430) 299.131134033203 > (8430) > (8430) 106 > (8430) F > (8430) 5 > (8430) MyriaScreenII > (8430) http://myriascreen.com/ > (8430) N(C(Nc1ccc(c(c1)Cl)Cl)=O)c1cc(ccc1)F > (8430) [(3,4-dichlorophenyl)amino]-N-(3-fluorophenyl)carboxamide > (8430) 3 > (8430) 4 > (8430) 0 > (8430) -4.50281286239624 > (8430) 4.94802188873291 > (8430) 1 > (8430) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 4.7600 -1.0000 0.0000 Cl 0 0 0 0 0 0 4.7600 1.0000 0.0000 Cl 0 0 0 0 0 0 0.4300 0.5000 0.0000 O 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 1.0000 0.0000 C 0 0 0 0 0 0 -4.7600 0.5000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 11 1 0 8 9 2 0 8 10 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 3 0 M END > (8431) R823120 > (8431) C14H9Cl2N3O > (8431) 306.150482177734 > (8431) > (8431) 106 > (8431) G > (8431) 5 > (8431) MyriaScreenII > (8431) http://myriascreen.com/ > (8431) N(C(Nc1ccc(c(c1)Cl)Cl)=O)c1ccc(cc1)C#N > (8431) [(3,4-dichlorophenyl)amino]-N-(4-cyanophenyl)carboxamide > (8431) 4 > (8431) 4 > (8431) 0 > (8431) -4.36763048171997 > (8431) 4.22989511489868 > (8431) 1 > (8431) 2 $$$$ 12131116032D http://www.chemnavigator.com 34 36 0 0 0 0 0 0 0 0999 V2000 -2.0000 2.1200 0.0000 O 0 0 0 0 0 0 -2.8200 2.5900 0.0000 C 0 0 0 0 0 0 -3.6400 2.1200 0.0000 C 0 0 0 0 0 0 -2.8200 0.7100 0.0000 C 0 0 0 0 0 0 -2.0100 1.1800 0.0000 C 0 0 0 0 0 0 -1.1900 0.7100 0.0000 C 0 0 0 0 0 0 -1.1900 -0.2300 0.0000 O 0 0 0 0 0 0 -0.3800 1.1800 0.0000 C 0 0 0 0 0 0 0.4400 0.7100 0.0000 C 0 0 0 0 0 0 1.2600 1.1800 0.0000 N 0 0 0 0 0 0 1.2600 2.1200 0.0000 C 0 0 0 0 0 0 0.4400 2.5900 0.0000 C 0 0 0 0 0 0 0.4400 3.5300 0.0000 O 0 0 0 0 0 0 2.0700 2.5900 0.0000 O 0 0 0 0 0 0 2.0700 0.7100 0.0000 C 0 0 0 0 0 0 2.0700 -0.2400 0.0000 S 0 0 0 0 0 0 2.8900 -0.7100 0.0000 C 0 0 0 0 0 0 3.7100 -0.2400 0.0000 N 0 0 0 0 0 0 2.8900 1.1800 0.0000 N 0 0 0 0 0 0 2.8900 -1.6500 0.0000 C 0 0 0 0 0 0 0.4400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.3800 -0.7100 0.0000 C 0 0 0 0 0 0 -0.3800 -1.6500 0.0000 C 0 0 0 0 0 0 0.4400 -2.1200 0.0000 C 0 0 0 0 0 0 1.2600 -1.6500 0.0000 C 0 0 0 0 0 0 1.2600 -0.7100 0.0000 C 0 0 0 0 0 0 0.4400 -3.0600 0.0000 C 0 0 0 0 0 0 1.2600 -3.5300 0.0000 C 0 0 0 0 0 0 -0.3800 -3.5300 0.0000 C 0 0 0 0 0 0 1.2600 -2.5900 0.0000 C 0 0 0 0 0 0 -3.7100 -2.2600 0.0000 C 0 0 0 0 0 0 -2.8900 -1.7900 0.0000 C 0 0 0 0 0 0 -2.0700 -2.2600 0.0000 O 0 0 0 0 0 0 -2.8900 -0.8400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 9 21 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 14 2 0 12 13 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 27 28 1 0 27 29 1 0 27 30 1 0 31 32 1 0 32 33 1 0 32 34 2 0 M END > (8432) R825212 > (8432) C24H25N3O6S > (8432) 483.545104980469 > (8432) > (8432) 106 > (8432) H > (8432) 5 > (8432) MyriaScreenII > (8432) http://myriascreen.com/ > (8432) o1cccc1C(=O)C=1C(N(C(C1O)=O)c1sc(nn1)C)c1ccc(cc1)C(C)(C)C.CC(O)=O > (8432) 5-[4-(tert-butyl)phenyl]-4-(2-furylcarbonyl)-3-hydroxy-1-(5-methyl(1,3,4-thiad iazol-2-yl))-3-pyrrolin-2-one, acetic acid > (8432) 9 > (8432) 4 > (8432) 4 > (8432) -5.0785927772522 > (8432) 3.60890102386475 > (8432) 6 > (8432) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.0000 0.4900 0.0000 S 0 0 0 0 0 0 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 1.9400 0.0000 N 0 0 0 0 0 0 0.8400 1.9400 0.0000 N 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 0.4900 0.0000 S 0 0 0 0 0 0 2.5200 0.9700 0.0000 C 0 0 0 0 0 0 3.3600 0.4800 0.0000 C 0 0 0 0 0 0 3.3600 -0.4900 0.0000 C 0 0 0 0 0 0 4.2000 -0.9700 0.0000 C 0 0 0 0 0 0 5.0400 -0.4900 0.0000 C 0 0 0 0 0 0 5.0400 0.4800 0.0000 C 0 0 0 0 0 0 4.2000 0.9700 0.0000 C 0 0 0 0 0 0 4.2000 -1.9400 0.0000 F 0 0 0 0 0 0 -1.6800 0.4900 0.0000 S 0 0 0 0 0 0 -2.5200 0.9700 0.0000 C 0 0 0 0 0 0 -3.3600 0.4900 0.0000 C 0 0 0 0 0 0 -4.2000 0.9700 0.0000 C 0 0 0 0 0 0 -5.0400 0.4900 0.0000 C 0 0 0 0 0 0 -5.0400 -0.4800 0.0000 C 0 0 0 0 0 0 -4.2000 -0.9700 0.0000 C 0 0 0 0 0 0 -3.3600 -0.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (8433) R825808 > (8433) C16H13FN2S3 > (8433) 348.489105224609 > (8433) > (8433) 106 > (8433) A > (8433) 6 > (8433) MyriaScreenII > (8433) http://myriascreen.com/ > (8433) s1c(nnc1SCc1cc(ccc1)F)SCc1ccccc1 > (8433) 2-[(3-fluorophenyl)methylthio]-5-(phenylmethylthio)-1,3,4-thiadiazole > (8433) 2 > (8433) 4 > (8433) 5 > (8433) -5.13781976699829 > (8433) 5.36375188827515 > (8433) 0 > (8433) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 N 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 O 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 S 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 4.3300 -0.5000 0.0000 F 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 2 0 4 5 1 0 4 16 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 24 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (8434) R826936 > (8434) C22H17FN2O2S > (8434) 392.453674316406 > (8434) > (8434) 106 > (8434) B > (8434) 6 > (8434) MyriaScreenII > (8434) http://myriascreen.com/ > (8434) c12c(nc(n(c1=O)c1ccc(cc1)OC)SCc1cccc(c1)F)cccc2 > (8434) 2-[(3-fluorophenyl)methylthio]-3-(4-methoxyphenyl)-3-hydroquinazolin-4-one > (8434) 4 > (8434) 4 > (8434) 3 > (8434) -5.41860485076904 > (8434) 5.31507539749146 > (8434) 2 > (8434) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 0.4200 -1.7100 0.0000 N 0 0 0 0 0 0 0.4200 -2.6900 0.0000 C 0 0 0 0 0 0 1.2700 -3.1800 0.0000 C 0 0 0 0 0 0 2.1200 -2.6900 0.0000 C 0 0 0 0 0 0 2.1200 -1.7100 0.0000 C 0 0 0 0 0 0 1.2700 -1.2200 0.0000 C 0 0 0 0 0 0 1.2700 -0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 1.2700 1.7100 0.0000 N 0 0 0 0 0 0 2.1200 1.2200 0.0000 C 0 0 0 0 0 0 2.1200 0.2400 0.0000 C 0 0 0 0 0 0 1.2700 2.6900 0.0000 C 0 0 0 0 0 0 0.4200 3.1800 0.0000 N 0 0 0 0 0 0 0.4200 4.1600 0.0000 C 0 0 0 0 0 0 1.2700 4.6500 0.0000 C 0 0 0 0 0 0 2.1200 4.1600 0.0000 C 0 0 0 0 0 0 2.1200 3.1800 0.0000 C 0 0 0 0 0 0 -0.4200 4.6500 0.0000 C 0 0 0 0 0 0 2.9700 -3.1800 0.0000 C 0 0 0 0 0 0 1.2700 -4.1600 0.0000 C 0 0 0 0 0 0 0.4200 -4.6500 0.0000 N 0 0 0 0 0 0 -0.4200 -3.1800 0.0000 N 0 0 0 0 0 0 -1.2700 -2.6900 0.0000 C 0 0 0 0 0 0 -1.2700 -1.7100 0.0000 C 0 0 0 0 0 0 -2.1200 -1.2200 0.0000 C 0 0 0 0 0 0 -2.9700 -1.7100 0.0000 C 0 0 0 0 0 0 -2.9700 -2.6900 0.0000 C 0 0 0 0 0 0 -2.1200 -3.1800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 25 1 0 2 3 1 0 2 23 2 0 3 4 2 0 3 21 1 0 4 5 1 0 4 20 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 21 22 3 0 23 24 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (8435) R827835 > (8435) C23H22N6 > (8435) 382.468109130859 > (8435) > (8435) 106 > (8435) C > (8435) 6 > (8435) MyriaScreenII > (8435) http://myriascreen.com/ > (8435) n12c(c(c(cc1N1CCN(CC1)c1nc(ccc1)C)C)C#N)nc1c2cccc1 > (8435) 2-methyl-4-[4-(6-methyl(2-pyridyl))piperazinyl]-5-hydropyridino[1,2-a]benzimid azolecarbonitrile > (8435) 6 > (8435) 3 > (8435) 0 > (8435) -5.87774038314819 > (8435) 6.30735015869141 > (8435) 0 > (8435) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 27 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 -0.9200 0.0000 C 0 0 0 0 0 0 0.8000 -1.3900 0.0000 C 0 0 0 0 0 0 1.6000 -0.9200 0.0000 C 0 0 0 0 0 0 1.6000 0.0000 0.0000 C 0 0 0 0 0 0 0.8000 0.4600 0.0000 C 0 0 0 0 0 0 0.8000 1.3900 0.0000 N 0 0 0 0 0 0 0.0000 1.8500 0.0000 C 0 0 0 0 0 0 0.0000 2.7700 0.0000 N 0 0 0 0 0 0 1.6000 2.7700 0.0000 C 0 0 0 0 0 0 1.6000 1.8500 0.0000 C 0 0 0 0 0 0 3.2000 0.0000 0.0000 C 0 0 0 0 0 0 3.2000 -0.9200 0.0000 C 0 0 0 0 0 0 2.4000 -1.3900 0.0000 C 0 0 0 0 0 0 0.8000 -2.3100 0.0000 C 0 0 0 0 0 0 0.0000 -2.7700 0.0000 N 0 0 0 0 0 0 -0.8000 -1.3900 0.0000 N 0 0 0 0 0 0 -1.6000 -0.9200 0.0000 C 0 0 0 0 0 0 -1.6000 0.0000 0.0000 C 0 0 0 0 0 0 -2.4000 0.4600 0.0000 C 0 0 0 0 0 0 -3.2000 0.0000 0.0000 C 0 0 0 0 0 0 -3.2000 -0.9200 0.0000 C 0 0 0 0 0 0 -2.4000 -1.3900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 1 0 2 3 1 0 2 17 2 0 3 4 2 0 3 15 1 0 4 5 1 0 4 14 1 0 5 6 2 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 13 14 1 0 15 16 3 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (8436) R827916 > (8436) C18H13N5 > (8436) 299.334930419922 > (8436) > (8436) 106 > (8436) D > (8436) 6 > (8436) MyriaScreenII > (8436) http://myriascreen.com/ > (8436) n12c(c(c3c(c1n1cncc1)CCC3)C#N)nc1c2cccc1 > (8436) 11-imidazolyl-1,2,3,10-tetrahydrobenzimidazolo[1,2-a]cyclopenta[1,2-d]pyridine -4-carbonitrile > (8436) 5 > (8436) 4 > (8436) 0 > (8436) -4.62323808670044 > (8436) 3.69888854026794 > (8436) 0 > (8436) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 29 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 -1.1900 0.0000 C 0 0 0 0 0 0 0.8200 -1.6700 0.0000 C 0 0 0 0 0 0 1.6500 -1.1900 0.0000 C 0 0 0 0 0 0 1.6500 -0.2400 0.0000 C 0 0 0 0 0 0 0.8200 0.2400 0.0000 C 0 0 0 0 0 0 0.8200 1.1900 0.0000 N 0 0 0 0 0 0 0.0000 1.6700 0.0000 C 0 0 0 0 0 0 0.0000 2.6200 0.0000 C 0 0 0 0 0 0 -0.8200 3.0900 0.0000 C 0 0 0 0 0 0 -1.6500 2.6200 0.0000 N 0 0 0 0 0 0 -1.6500 1.6700 0.0000 C 0 0 0 0 0 0 -0.8200 1.1900 0.0000 C 0 0 0 0 0 0 3.3000 -0.2400 0.0000 C 0 0 0 0 0 0 3.3000 -1.1900 0.0000 C 0 0 0 0 0 0 2.4700 -1.6700 0.0000 C 0 0 0 0 0 0 0.8200 -2.6200 0.0000 C 0 0 0 0 0 0 0.0000 -3.0900 0.0000 N 0 0 0 0 0 0 -0.8200 -1.6700 0.0000 N 0 0 0 0 0 0 -1.6500 -1.1900 0.0000 C 0 0 0 0 0 0 -1.6500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.4700 0.2400 0.0000 C 0 0 0 0 0 0 -3.3000 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3000 -1.1900 0.0000 C 0 0 0 0 0 0 -2.4700 -1.6700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 1 0 2 3 1 0 2 19 2 0 3 4 2 0 3 17 1 0 4 5 1 0 4 16 1 0 5 6 2 0 5 14 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 17 18 3 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (8437) R827924 > (8437) C20H15N5 > (8437) 325.372802734375 > (8437) > (8437) 106 > (8437) E > (8437) 6 > (8437) MyriaScreenII > (8437) http://myriascreen.com/ > (8437) n12c(c(c3c(c1Nc1ccncc1)CCC3)C#N)nc1c2cccc1 > (8437) 11-(4-pyridylamino)-1,2,3,10-tetrahydrobenzimidazolo[1,2-a]cyclopenta[1,2-d]py ridine-4-carbonitrile > (8437) 5 > (8437) 4 > (8437) 0 > (8437) -4.61525106430054 > (8437) 3.44555139541626 > (8437) 0 > (8437) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 -0.9500 0.0000 C 0 0 0 0 0 0 0.8200 -1.4200 0.0000 C 0 0 0 0 0 0 1.6400 -0.9500 0.0000 C 0 0 0 0 0 0 1.6400 0.0000 0.0000 C 0 0 0 0 0 0 0.8200 0.4700 0.0000 C 0 0 0 0 0 0 0.8200 1.4200 0.0000 N 0 0 0 0 0 0 1.6400 1.9000 0.0000 C 0 0 0 0 0 0 1.6400 2.8500 0.0000 N 0 0 0 0 0 0 0.0000 2.8500 0.0000 C 0 0 0 0 0 0 0.0000 1.9000 0.0000 C 0 0 0 0 0 0 2.4600 1.4200 0.0000 C 0 0 0 0 0 0 2.4600 0.4700 0.0000 C 0 0 0 0 0 0 3.2900 0.0000 0.0000 C 0 0 0 0 0 0 2.4600 -1.4200 0.0000 C 0 0 0 0 0 0 0.8200 -2.3700 0.0000 C 0 0 0 0 0 0 1.6400 -2.8500 0.0000 N 0 0 0 0 0 0 -0.8200 -1.4200 0.0000 N 0 0 0 0 0 0 -1.6400 -0.9500 0.0000 C 0 0 0 0 0 0 -1.6400 0.0000 0.0000 C 0 0 0 0 0 0 -2.4600 0.4700 0.0000 C 0 0 0 0 0 0 -3.2900 0.0000 0.0000 C 0 0 0 0 0 0 -3.2900 -0.9500 0.0000 C 0 0 0 0 0 0 -2.4600 -1.4200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 20 1 0 2 3 1 0 2 18 2 0 3 4 2 0 3 16 1 0 4 5 1 0 4 15 1 0 5 6 2 0 5 13 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 13 14 1 0 16 17 3 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (8438) R828009 > (8438) C19H17N5 > (8438) 315.377685546875 > (8438) > (8438) 106 > (8438) F > (8438) 6 > (8438) MyriaScreenII > (8438) http://myriascreen.com/ > (8438) n12c(c(c(c(c1n1c(ncc1)C)CC)C)C#N)nc1c2cccc1 > (8438) 3-ethyl-2-methyl-4-(2-methylimidazolyl)-5-hydropyridino[1,2-a]benzimidazolecar bonitrile > (8438) 5 > (8438) 4 > (8438) 1 > (8438) -4.96175670623779 > (8438) 4.44172763824463 > (8438) 0 > (8438) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 1.6800 0.4800 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 1.9400 0.0000 N 0 0 0 0 0 0 1.6800 2.4200 0.0000 N 0 0 0 0 0 0 2.5100 0.9700 0.0000 C 0 0 0 0 0 0 3.3500 0.4800 0.0000 C 0 0 0 0 0 0 2.5100 -0.9700 0.0000 C 0 0 0 0 0 0 0.8400 -1.9400 0.0000 C 0 0 0 0 0 0 0.0000 -2.4200 0.0000 N 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 N 0 0 0 0 0 0 -1.6800 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 0.4800 0.0000 C 0 0 0 0 0 0 -2.5100 0.9700 0.0000 C 0 0 0 0 0 0 -3.3500 0.4800 0.0000 C 0 0 0 0 0 0 -3.3500 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5100 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 16 1 0 2 3 1 0 2 14 2 0 3 4 2 0 3 12 1 0 4 5 1 0 4 11 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 1 0 9 10 1 0 12 13 3 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (8439) R828181 > (8439) C15H15N5 > (8439) 265.317810058594 > (8439) > (8439) 106 > (8439) G > (8439) 6 > (8439) MyriaScreenII > (8439) http://myriascreen.com/ > (8439) n12c(c(c(c(c1NN)CC)C)C#N)nc1c2cccc1 > (8439) 3-ethyl-4-hydrazino-2-methyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile > (8439) 5 > (8439) 4 > (8439) 1 > (8439) -4.13270902633667 > (8439) 3.46026515960693 > (8439) 0 > (8439) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 -0.4200 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 -1.2200 0.0000 C 0 0 0 0 0 0 0.4200 -1.7100 0.0000 C 0 0 0 0 0 0 1.2700 -1.2200 0.0000 C 0 0 0 0 0 0 1.2700 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 N 0 0 0 0 0 0 -0.4200 1.7100 0.0000 C 0 0 0 0 0 0 -0.4200 2.6900 0.0000 C 0 0 0 0 0 0 -1.2700 3.1800 0.0000 C 0 0 0 0 0 0 -2.1200 2.6900 0.0000 C 0 0 0 0 0 0 -2.1200 1.7100 0.0000 C 0 0 0 0 0 0 -1.2700 1.2200 0.0000 C 0 0 0 0 0 0 2.1200 -1.7100 0.0000 C 0 0 0 0 0 0 2.9600 -1.2200 0.0000 C 0 0 0 0 0 0 3.8100 -1.7100 0.0000 C 0 0 0 0 0 0 3.8100 -2.6900 0.0000 C 0 0 0 0 0 0 2.9600 -3.1800 0.0000 C 0 0 0 0 0 0 2.1200 -2.6900 0.0000 C 0 0 0 0 0 0 0.4200 -2.6900 0.0000 C 0 0 0 0 0 0 -0.4200 -3.1800 0.0000 N 0 0 0 0 0 0 -1.2700 -1.7100 0.0000 N 0 0 0 0 0 0 -2.1200 -1.2200 0.0000 C 0 0 0 0 0 0 -2.1200 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9600 0.2400 0.0000 C 0 0 0 0 0 0 -3.8100 -0.2400 0.0000 C 0 0 0 0 0 0 -3.8100 -1.2200 0.0000 C 0 0 0 0 0 0 -2.9600 -1.7100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 1 0 2 3 1 0 2 22 2 0 3 4 2 0 3 20 1 0 4 5 1 0 4 14 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 3 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (8440) R828351 > (8440) C24H22N4 > (8440) 366.465637207031 > (8440) > (8440) 106 > (8440) H > (8440) 6 > (8440) MyriaScreenII > (8440) http://myriascreen.com/ > (8440) n12c(c(c(cc1NC1CCCCC1)c1ccccc1)C#N)nc1c2cccc1 > (8440) 4-(cyclohexylamino)-2-phenyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile > (8440) 4 > (8440) 3 > (8440) 1 > (8440) -5.66919136047363 > (8440) 6.09928369522095 > (8440) 0 > (8440) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.8500 0.7600 0.0000 C 0 0 0 0 0 0 -0.8500 1.7600 0.0000 C 0 0 0 0 0 0 -1.7200 2.2600 0.0000 O 0 0 0 0 0 0 -2.5900 1.7600 0.0000 C 0 0 0 0 0 0 -2.5900 0.7600 0.0000 C 0 0 0 0 0 0 -1.7200 0.2600 0.0000 C 0 0 0 0 0 0 -1.7200 -0.7400 0.0000 C 0 0 0 0 0 0 -3.4500 0.2600 0.0000 C 0 0 0 0 0 0 -4.3200 0.7600 0.0000 C 0 0 0 0 0 0 -4.3200 1.7600 0.0000 C 0 0 0 0 0 0 -3.4500 2.2600 0.0000 C 0 0 0 0 0 0 -5.1900 2.2600 0.0000 O 0 0 0 0 0 0 0.0200 2.2600 0.0000 O 0 0 0 0 0 0 0.0200 0.2500 0.0000 C 0 0 0 0 0 0 0.0100 -0.7600 0.0000 C 0 0 0 0 0 0 0.8800 -1.2600 0.0000 C 0 0 0 0 0 0 1.7400 -0.7600 0.0000 N 0 0 0 0 0 0 2.6100 -1.2600 0.0000 C 0 0 0 0 0 0 3.4700 -0.7700 0.0000 C 0 0 0 0 0 0 4.3200 -1.2700 0.0000 C 0 0 0 0 0 0 5.1800 -0.7700 0.0000 C 0 0 0 0 0 0 5.1900 0.2200 0.0000 C 0 0 0 0 0 0 4.3200 0.7200 0.0000 C 0 0 0 0 0 0 3.4700 0.2300 0.0000 C 0 0 0 0 0 0 0.8800 -2.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 14 1 0 2 3 1 0 2 13 2 0 3 4 1 0 4 5 1 0 4 11 2 0 5 6 1 0 5 8 2 0 6 7 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 25 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (8441) ST081455 > (8441) C20H19NO4 > (8441) 337.375213623047 > (8441) > (8441) 106 > (8441) A > (8441) 7 > (8441) MyriaScreenII > (8441) http://myriascreen.com/ > (8441) c1(c(oc2c(c1C)ccc(O)c2)=O)CCC(NCc1ccccc1)=O > (8441) 3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-benzylpropanamide > (8441) 5 > (8441) 4 > (8441) 5 > (8441) -4.29286336898804 > (8441) 3.09421133995056 > (8441) 4 > (8441) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -0.9600 3.0100 0.0000 C 0 0 0 0 0 0 -0.9600 2.0100 0.0000 C 0 0 0 0 0 0 -0.1000 1.5100 0.0000 C 0 0 0 0 0 0 0.7600 2.0100 0.0000 C 0 0 0 0 0 0 0.7600 3.0100 0.0000 C 0 0 0 0 0 0 -0.1000 3.5100 0.0000 O 0 0 0 0 0 0 1.6400 3.5100 0.0000 O 0 0 0 0 0 0 1.6400 1.5000 0.0000 C 0 0 0 0 0 0 1.6400 0.5000 0.0000 C 0 0 0 0 0 0 0.7700 0.0000 0.0000 O 0 0 0 0 0 0 2.5000 0.0000 0.0000 N 0 0 0 0 0 0 2.5000 -1.0100 0.0000 C 0 0 0 0 0 0 3.3700 -1.5100 0.0000 C 0 0 0 0 0 0 3.3700 -2.5100 0.0000 C 0 0 0 0 0 0 2.5000 -3.0100 0.0000 C 0 0 0 0 0 0 1.6300 -2.5000 0.0000 O 0 0 0 0 0 0 0.7500 -2.9900 0.0000 C 0 0 0 0 0 0 2.5000 -4.0100 0.0000 C 0 0 0 0 0 0 3.3700 -4.5100 0.0000 C 0 0 0 0 0 0 4.2300 -4.0100 0.0000 C 0 0 0 0 0 0 4.2300 -3.0100 0.0000 C 0 0 0 0 0 0 -0.1000 0.5100 0.0000 C 0 0 0 0 0 0 -1.8200 1.5100 0.0000 C 0 0 0 0 0 0 -2.6900 2.0100 0.0000 C 0 0 0 0 0 0 -2.6900 3.0100 0.0000 C 0 0 0 0 0 0 -1.8200 3.5100 0.0000 C 0 0 0 0 0 0 -1.8200 4.5100 0.0000 C 0 0 0 0 0 0 -3.6400 3.3100 0.0000 O 0 0 0 0 0 0 -4.2300 2.5000 0.0000 C 0 0 0 0 0 0 -3.6400 1.7000 0.0000 C 0 0 0 0 0 0 -3.9500 0.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 26 2 0 2 3 1 0 2 23 2 0 3 4 2 0 3 22 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 21 1 0 15 16 1 0 15 18 1 0 16 17 1 0 18 19 2 0 19 20 1 0 20 21 2 0 23 24 1 0 24 25 2 0 24 30 1 0 25 26 1 0 25 28 1 0 26 27 1 0 28 29 1 0 29 30 2 0 30 31 1 0 M END > (8442) ST081459 > (8442) C25H25NO5 > (8442) 419.477233886719 > (8442) > (8442) 106 > (8442) B > (8442) 7 > (8442) MyriaScreenII > (8442) http://myriascreen.com/ > (8442) c12c(c(C)c(c(o1)=O)CC(=O)NCCc1c(OC)cccc1)cc1c(c2C)occ1C > (8442) N-[2-(2-methoxyphenyl)ethyl]-2-(4,6,9-trimethyl-2-oxofurano[3,2-g]chromen-3-yl )acetamide > (8442) 6 > (8442) 3 > (8442) 6 > (8442) -5.89634037017822 > (8442) 6.52178716659546 > (8442) 5 > (8442) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 3.0300 0.4500 0.0000 C 0 0 0 0 0 0 3.9400 0.0400 0.0000 C 0 0 0 0 0 0 4.6100 0.8000 0.0000 C 0 0 0 0 0 0 4.1100 1.6600 0.0000 C 0 0 0 0 0 0 3.1300 1.4500 0.0000 S 0 0 0 0 0 0 4.5100 2.5700 0.0000 C 0 0 0 0 0 0 5.6100 0.6900 0.0000 C 0 0 0 0 0 0 4.1500 -0.9300 0.0000 C 0 0 0 0 0 0 3.4100 -1.6100 0.0000 O 0 0 0 0 0 0 5.1100 -1.2400 0.0000 O 0 0 0 0 0 0 5.8400 -0.5600 0.0000 C 0 0 0 0 0 0 2.1700 -0.0500 0.0000 N 0 0 0 0 0 0 1.3000 0.4500 0.0000 C 0 0 0 0 0 0 0.4400 -0.0600 0.0000 C 0 0 0 0 0 0 -0.4300 0.4400 0.0000 C 0 0 0 0 0 0 -1.2900 -0.0600 0.0000 C 0 0 0 0 0 0 -1.2900 -1.0700 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5700 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0500 0.0000 O 0 0 0 0 0 0 -3.0200 -0.0500 0.0000 C 0 0 0 0 0 0 -2.1500 0.4400 0.0000 C 0 0 0 0 0 0 -3.8800 0.4500 0.0000 C 0 0 0 0 0 0 -4.7500 -0.0500 0.0000 C 0 0 0 0 0 0 -5.6100 0.4600 0.0000 C 0 0 0 0 0 0 -5.6100 1.4600 0.0000 C 0 0 0 0 0 0 -4.7300 1.9500 0.0000 C 0 0 0 0 0 0 -3.8800 1.4500 0.0000 C 0 0 0 0 0 0 -2.1700 -2.5700 0.0000 O 0 0 0 0 0 0 -0.4300 -1.5700 0.0000 C 0 0 0 0 0 0 0.4400 -1.0700 0.0000 C 0 0 0 0 0 0 1.3000 1.4500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 12 1 0 2 3 1 0 2 8 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 6 1 0 8 9 2 0 8 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 13 31 2 0 14 15 2 0 14 30 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 29 1 0 18 19 1 0 18 28 2 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 27 2 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 29 30 2 0 M END > (8443) ST081468 > (8443) C24H21NO5S > (8443) 435.50048828125 > (8443) > (8443) 106 > (8443) C > (8443) 7 > (8443) MyriaScreenII > (8443) http://myriascreen.com/ > (8443) c1(c(c(C)c(s1)C)C(=O)OC)NC(c1cc2CC(c3ccccc3)OC(c2cc1)=O)=O > (8443) methyl 4,5-dimethyl-2-[(1-oxo-3-phenylisochroman-6-yl)carbonylamino]thiophene- 3-carboxylate > (8443) 6 > (8443) 3 > (8443) 3 > (8443) -5.77696561813354 > (8443) 6.2450065612793 > (8443) 5 > (8443) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 2.1600 0.0000 0.0000 C 0 0 0 0 0 0 2.1400 1.0100 0.0000 N 0 0 0 0 0 0 3.0000 1.5200 0.0000 C 0 0 0 0 0 0 3.8700 1.0300 0.0000 C 0 0 0 0 0 0 3.8900 0.0400 0.0000 C 0 0 0 0 0 0 4.7600 -0.4500 0.0000 C 0 0 0 0 0 0 5.6200 0.0700 0.0000 C 0 0 0 0 0 0 5.6000 1.0600 0.0000 C 0 0 0 0 0 0 4.7300 1.5500 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5100 0.0000 C 0 0 0 0 0 0 0.4300 -2.0100 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5100 0.0000 C 0 0 0 0 0 0 -1.3000 -2.0100 0.0000 O 0 0 0 0 0 0 -2.1600 -1.5100 0.0000 C 0 0 0 0 0 0 -3.0300 -2.0100 0.0000 C 0 0 0 0 0 0 -3.8900 -1.5100 0.0000 O 0 0 0 0 0 0 -3.8900 -0.5100 0.0000 C 0 0 0 0 0 0 -3.0200 -0.0100 0.0000 C 0 0 0 0 0 0 -3.0200 0.9900 0.0000 C 0 0 0 0 0 0 -3.8800 1.4900 0.0000 C 0 0 0 0 0 0 -4.7500 0.9900 0.0000 C 0 0 0 0 0 0 -4.7600 -0.0100 0.0000 C 0 0 0 0 0 0 -3.0300 -3.0100 0.0000 O 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.4800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 27 2 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 10 26 2 0 11 12 2 0 12 13 1 0 13 14 1 0 13 25 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 24 2 0 17 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 25 26 1 0 M END > (8444) ST081485 > (8444) C22H25NO4 > (8444) 367.444854736328 > (8444) > (8444) 106 > (8444) D > (8444) 7 > (8444) MyriaScreenII > (8444) http://myriascreen.com/ > (8444) C(NCc1ccccc1)(c1ccc(OCC(OC2CCCCC2)=O)cc1)=O > (8444) cyclohexyl 2-{4-[N-benzylcarbamoyl]phenoxy}acetate > (8444) 5 > (8444) 4 > (8444) 5 > (8444) -5.32799339294434 > (8444) 5.5352840423584 > (8444) 4 > (8444) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.8600 0.7300 0.0000 N 0 0 0 0 0 0 0.8600 -0.2700 0.0000 C 0 0 0 0 0 0 1.7300 -0.7700 0.0000 N 0 0 0 0 0 0 2.5900 -0.2700 0.0000 C 0 0 0 0 0 0 2.5900 0.7300 0.0000 C 0 0 0 0 0 0 1.7300 1.2300 0.0000 C 0 0 0 0 0 0 1.7300 2.2400 0.0000 O 0 0 0 0 0 0 3.4600 -0.7800 0.0000 C 0 0 0 0 0 0 -0.0100 -0.7700 0.0000 N 0 0 0 0 0 0 -0.8700 -0.2600 0.0000 C 0 0 0 0 0 0 -1.7400 -0.7600 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2500 0.0000 C 0 0 0 0 0 0 -2.5900 0.7600 0.0000 O 0 0 0 0 0 0 -3.4500 1.2600 0.0000 C 0 0 0 0 0 0 -3.4500 -0.7400 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7400 0.0000 C 0 0 0 0 0 0 -2.5900 -2.2400 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 18 1 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (8445) ST081559 > (8445) C13H15N3O2 > (8445) 245.281112670898 > (8445) > (8445) 106 > (8445) E > (8445) 7 > (8445) MyriaScreenII > (8445) http://myriascreen.com/ > (8445) [nH]1c(nc(cc1=O)C)NCc1c(OC)cccc1 > (8445) 2-{[(2-methoxyphenyl)methyl]amino}-6-methyl-3-hydropyrimidin-4-one > (8445) 5 > (8445) 4 > (8445) 3 > (8445) -3.63521361351013 > (8445) 2.23807907104492 > (8445) 2 > (8445) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.3100 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5000 0.0000 N 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0100 0.0000 C 0 0 0 0 0 0 0.4300 0.5200 0.0000 C 0 0 0 0 0 0 1.3100 0.0100 0.0000 C 0 0 0 0 0 0 0.4300 1.5100 0.0000 O 0 0 0 0 0 0 -1.3000 0.5100 0.0000 C 0 0 0 0 0 0 -2.1600 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.8900 0.0000 0.0000 O 0 0 0 0 0 0 -3.0300 1.5000 0.0000 O 0 0 0 0 0 0 -2.1700 2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 3.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.4900 0.0000 C 0 0 0 0 0 0 2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 2.1600 -2.5000 0.0000 C 0 0 0 0 0 0 3.0200 -3.0000 0.0000 C 0 0 0 0 0 0 3.8900 -2.5100 0.0000 C 0 0 0 0 0 0 3.8900 -1.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 17 1 0 2 3 1 0 3 4 1 0 3 16 2 0 4 5 1 0 4 8 2 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 1 0 9 15 2 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (8446) ST081567 > (8446) C18H15NO3 > (8446) 293.322052001953 > (8446) > (8446) 106 > (8446) F > (8446) 7 > (8446) MyriaScreenII > (8446) http://myriascreen.com/ > (8446) c1([nH]c2ccc(cc2c(c1)=O)C(=O)OCC)c1ccccc1 > (8446) ethyl 4-oxo-2-phenylhydroquinoline-6-carboxylate > (8446) 4 > (8446) 4 > (8446) 3 > (8446) -4.3037896156311 > (8446) 3.36605620384216 > (8446) 3 > (8446) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.5400 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1200 -2.5600 0.0000 N 0 0 0 0 0 0 -3.0600 -2.2500 0.0000 C 0 0 0 0 0 0 -3.0600 -1.2600 0.0000 C 0 0 0 0 0 0 -2.1200 -0.9500 0.0000 O 0 0 0 0 0 0 -3.9300 -0.7600 0.0000 C 0 0 0 0 0 0 -4.7900 -1.2700 0.0000 C 0 0 0 0 0 0 -4.7900 -2.2600 0.0000 C 0 0 0 0 0 0 -3.9200 -2.7500 0.0000 C 0 0 0 0 0 0 -0.5400 -1.7500 0.0000 S 0 0 0 0 0 0 -0.0700 -0.9200 0.0000 C 0 0 0 0 0 0 0.8900 -0.9100 0.0000 C 0 0 0 0 0 0 1.3600 -0.0900 0.0000 N 0 0 0 0 0 0 1.3300 1.2500 0.0000 N 0 0 0 0 0 0 2.1800 1.7700 0.0000 C 0 0 0 0 0 0 3.0500 1.3000 0.0000 C 0 0 0 0 0 0 3.9000 1.8100 0.0000 C 0 0 0 0 0 0 4.7600 1.3300 0.0000 C 0 0 0 0 0 0 4.7900 0.3400 0.0000 C 0 0 0 0 0 0 3.9400 -0.1700 0.0000 C 0 0 0 0 0 0 3.0700 0.3100 0.0000 C 0 0 0 0 0 0 2.1600 2.7500 0.0000 C 0 0 0 0 0 0 1.3700 -1.7300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 23 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 22 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (8447) ST081681 > (8447) C17H15N3O2S > (8447) 325.39111328125 > (8447) > (8447) 106 > (8447) G > (8447) 7 > (8447) MyriaScreenII > (8447) http://myriascreen.com/ > (8447) c1(nc2ccccc2o1)SCC(N =C(/c1ccccc1)C)=O > (8447) N-((1Z)-2-phenyl-1-azaprop-1-enyl)-2-benzoxazol-2-ylthioacetamide > (8447) 5 > (8447) 4 > (8447) 4 > (8447) -4.47452402114868 > (8447) 3.52284169197083 > (8447) 2 > (8447) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 -2.1600 1.2500 0.0000 C 0 0 0 0 0 0 -2.1600 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.7500 0.0000 C 0 0 0 0 0 0 -2.1600 3.2500 0.0000 O 0 0 0 0 0 0 -3.0300 2.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 2.7500 0.0000 O 0 0 0 0 0 0 1.3000 1.2500 0.0000 N 0 0 0 0 0 0 0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 2.1600 -3.2500 0.0000 O 0 0 0 0 0 0 3.0300 -2.7500 0.0000 C 0 0 0 0 0 0 0.4300 -3.2500 0.0000 C 0 0 0 0 0 0 -0.4400 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4400 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 14 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 5 7 1 0 8 9 1 0 9 10 1 0 11 12 2 0 11 13 1 0 14 15 1 0 15 16 1 0 15 22 2 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 1 0 20 21 2 0 21 22 1 0 M END > (8448) ST081947 > (8448) C16H19N3O3 > (8448) 301.345275878906 > (8448) > (8448) 106 > (8448) H > (8448) 7 > (8448) MyriaScreenII > (8448) http://myriascreen.com/ > (8448) c1(c(c(cc(n1)C)COC)C(=O)N)Nc1cc(OC)ccc1 > (8448) 4-(methoxymethyl)-2-[(3-methoxyphenyl)amino]-6-methylpyridine-3-carboxamide > (8448) 6 > (8448) 4 > (8448) 4 > (8448) -3.49511623382568 > (8448) 1.12978577613831 > (8448) 3 > (8448) 3 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 1 0 0 0 0 0999 V2000 1.6300 -0.4700 0.0000 C 0 0 0 0 0 0 1.6300 0.4700 0.0000 C 0 0 0 0 0 0 0.8200 0.9400 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 C 0 0 2 0 0 0 0.0000 1.4100 0.0000 H 0 0 0 0 0 0 0.0000 -0.4700 0.0000 C 0 0 2 0 0 0 0.0000 -1.4100 0.0000 H 0 0 0 0 0 0 0.8200 -0.9400 0.0000 C 0 0 0 0 0 0 -0.8200 -0.9400 0.0000 C 0 0 0 0 0 0 -1.6300 -0.4700 0.0000 N 0 0 0 0 0 0 -1.6300 0.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 8 1 0 2 3 1 0 4 3 1 0 4 5 1 1 4 6 1 0 4 11 1 0 6 7 1 1 6 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 M END > (8449) ST082173 > (8449) C8H13N > (8449) 123.197959899902 > (8449) > (8449) 106 > (8449) A > (8449) 8 > (8449) MyriaScreenII > (8449) http://myriascreen.com/ > (8449) C1=CC[C@@H]2([C@H](C1)(CNC2)) > (8449) (3aS,7aR)-1,3,4,7,3a,7a-hexahydroisoindole > (8449) 1 > (8449) 4 > (8449) 0 > (8449) -3.09861731529236 > (8449) 1.93362498283386 > (8449) 0 > (8449) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -3.4700 2.2400 0.0000 C 0 0 0 0 0 0 -3.4700 1.2400 0.0000 C 0 0 0 0 0 0 -2.6000 0.7400 0.0000 C 0 0 0 0 0 0 -1.7300 1.2400 0.0000 C 0 0 0 0 0 0 -1.7400 2.2500 0.0000 C 0 0 0 0 0 0 -2.6000 2.7400 0.0000 C 0 0 0 0 0 0 -0.8600 0.7400 0.0000 C 0 0 0 0 0 0 -0.8600 -0.2600 0.0000 O 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 N 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4700 -0.7500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2400 0.0000 C 0 0 0 0 0 0 4.3300 0.7600 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 1.7400 -1.7400 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 0.8800 -3.2500 0.0000 O 0 0 0 0 0 0 1.7400 -3.7400 0.0000 C 0 0 0 0 0 0 -4.3300 2.7400 0.0000 C 0 0 0 0 0 0 -5.2000 2.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 18 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 1 0 26 27 1 0 M END > (8450) ST082178 > (8450) C24H25NO2 > (8450) 359.468048095703 > (8450) > (8450) 106 > (8450) B > (8450) 8 > (8450) MyriaScreenII > (8450) http://myriascreen.com/ > (8450) c1(ccc(cc1)C(=O)CC(c1ccc(cc1)OC)Nc1ccccc1)CC > (8450) 1-(4-ethylphenyl)-3-(4-methoxyphenyl)-3-(phenylamino)propan-1-one > (8450) 3 > (8450) 3 > (8450) 3 > (8450) -5.60998773574829 > (8450) 6.23936319351196 > (8450) 2 > (8450) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 4.8600 -0.4200 0.0000 C 0 0 0 0 0 0 3.8900 -0.4200 0.0000 C 0 0 0 0 0 0 3.4000 0.4300 0.0000 C 0 0 0 0 0 0 4.8600 1.2600 0.0000 C 0 0 0 0 0 0 5.3500 0.4300 0.0000 O 0 0 0 0 0 0 2.4200 0.4300 0.0000 C 0 0 0 0 0 0 1.9400 -0.4200 0.0000 C 0 0 0 0 0 0 0.9700 -0.4200 0.0000 N 0 0 0 0 0 0 0.4800 0.4200 0.0000 C 0 0 0 0 0 0 0.9700 1.2600 0.0000 O 0 0 0 0 0 0 -0.4900 0.4200 0.0000 C 0 0 0 0 0 0 -0.9700 -0.4200 0.0000 O 0 0 0 0 0 0 -1.9400 -0.4200 0.0000 C 0 0 0 0 0 0 -2.4300 0.4200 0.0000 C 0 0 0 0 0 0 -3.4000 0.4200 0.0000 C 0 0 0 0 0 0 -3.8900 -0.4200 0.0000 C 0 0 0 0 0 0 -3.4000 -1.2600 0.0000 C 0 0 0 0 0 0 -2.4300 -1.2600 0.0000 C 0 0 0 0 0 0 -4.8600 -0.4200 0.0000 C 0 0 0 0 0 0 -5.3500 0.4200 0.0000 C 0 0 0 0 0 0 2.4200 -1.2600 0.0000 C 0 0 0 0 0 0 3.4000 -1.2600 0.0000 C 0 0 0 0 0 0 5.3500 -1.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 23 2 0 2 3 2 0 2 22 1 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 2 0 7 8 1 0 7 21 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 21 22 2 0 M END > (8451) ST082189 > (8451) C18H17NO4 > (8451) 311.337310791016 > (8451) > (8451) 106 > (8451) C > (8451) 8 > (8451) MyriaScreenII > (8451) http://myriascreen.com/ > (8451) C1(c2c(cc(NC(=O)COc3ccc(cc3)CC)cc2)CO1)=O > (8451) 2-(4-ethylphenoxy)-N-(1-oxo(3-hydroisobenzofuran-5-yl))acetamide > (8451) 5 > (8451) 4 > (8451) 2 > (8451) -4.43991184234619 > (8451) 3.77382612228394 > (8451) 4 > (8451) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -3.1000 1.6800 0.0000 C 0 0 0 0 0 0 -3.2000 2.6800 0.0000 N 0 0 0 0 0 0 -4.1800 2.8900 0.0000 C 0 0 0 0 0 0 -4.6800 2.0300 0.0000 N 0 0 0 0 0 0 -4.0200 1.2800 0.0000 N 0 0 0 0 0 0 -2.4500 3.3400 0.0000 C 0 0 0 0 0 0 -2.2500 1.1700 0.0000 C 0 0 0 0 0 0 -1.3800 1.6700 0.0000 C 0 0 0 0 0 0 -0.5100 1.1500 0.0000 C 0 0 0 0 0 0 0.3600 1.6500 0.0000 N 0 0 0 0 0 0 1.2300 1.1500 0.0000 C 0 0 0 0 0 0 1.2300 0.1500 0.0000 C 0 0 0 0 0 0 2.0900 -0.3500 0.0000 C 0 0 0 0 0 0 2.9500 0.1600 0.0000 C 0 0 0 0 0 0 3.8200 -0.3400 0.0000 C 0 0 0 0 0 0 4.6800 0.1600 0.0000 C 0 0 0 0 0 0 4.6800 1.1600 0.0000 C 0 0 0 0 0 0 3.8100 1.6600 0.0000 C 0 0 0 0 0 0 2.9500 1.1500 0.0000 C 0 0 0 0 0 0 2.0900 -1.3500 0.0000 C 0 0 0 0 0 0 2.9600 -1.8400 0.0000 C 0 0 0 0 0 0 2.9600 -2.8300 0.0000 C 0 0 0 0 0 0 2.0900 -3.3400 0.0000 C 0 0 0 0 0 0 1.2300 -2.8400 0.0000 C 0 0 0 0 0 0 1.2200 -1.8400 0.0000 C 0 0 0 0 0 0 2.0900 1.6500 0.0000 O 0 0 0 0 0 0 -0.5200 0.1600 0.0000 C 0 0 0 0 0 0 -1.3900 -0.3400 0.0000 C 0 0 0 0 0 0 -2.2600 0.1700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 7 1 0 2 3 1 0 2 6 1 0 3 4 2 0 4 5 1 0 7 8 1 0 7 29 2 0 8 9 2 0 9 10 1 0 9 27 1 0 10 11 1 0 11 12 1 0 11 26 2 0 12 13 1 0 13 14 1 0 13 20 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 27 28 2 0 28 29 1 0 M END > (8452) ST082190 > (8452) C24H22N4O > (8452) 382.465026855469 > (8452) > (8452) 106 > (8452) D > (8452) 8 > (8452) MyriaScreenII > (8452) http://myriascreen.com/ > (8452) c1(n(cnn1)C)c1cc(NC(CC(c2ccccc2)c2ccccc2)=O)ccc1 > (8452) N-[3-(4-methyl(1,2,4-triazol-3-yl))phenyl]-3,3-diphenylpropanamide > (8452) 5 > (8452) 4 > (8452) 3 > (8452) -5.54378509521484 > (8452) 5.7485933303833 > (8452) 1 > (8452) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.4300 0.2600 0.0000 C 0 0 0 0 0 0 1.2900 -0.2500 0.0000 C 0 0 0 0 0 0 1.3100 -1.2400 0.0000 N 0 0 0 0 0 0 2.1600 0.2600 0.0000 C 0 0 0 0 0 0 2.1600 1.2600 0.0000 C 0 0 0 0 0 0 1.2800 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.2900 0.2600 0.0000 C 0 0 0 0 0 0 -2.1600 -0.2600 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 -1.2900 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 8 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 M END > (8453) ST082237 > (8453) C12H11N > (8453) 169.22607421875 > (8453) > (8453) 106 > (8453) E > (8453) 8 > (8453) MyriaScreenII > (8453) http://myriascreen.com/ > (8453) c1(c(N)cccc1)c1ccccc1 > (8453) 2-phenylphenylamine > (8453) 1 > (8453) 4 > (8453) 0 > (8453) -3.76594638824463 > (8453) 3.16110491752625 > (8453) 0 > (8453) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.2500 0.0000 C 0 0 0 0 0 0 0.4400 -1.7500 0.0000 C 0 0 0 0 0 0 0.4400 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 N 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 2.2500 0.0000 O 0 0 0 0 0 0 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -2.2500 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > (8454) ST082243 > (8454) C8H8FNO > (8454) 153.156066894531 > (8454) > (8454) 106 > (8454) F > (8454) 8 > (8454) MyriaScreenII > (8454) http://myriascreen.com/ > (8454) c1ccc(cc1NC(=O)C)F > (8454) N-(3-fluorophenyl)acetamide > (8454) 2 > (8454) 4 > (8454) 0 > (8454) -2.95391464233398 > (8454) 1.38897740840912 > (8454) 1 > (8454) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -3.9500 -0.6300 0.0000 C 0 0 0 0 0 0 -4.8200 -1.1300 0.0000 C 0 0 0 0 0 0 -3.9500 0.3700 0.0000 C 0 0 0 0 0 0 -3.0900 0.8700 0.0000 C 0 0 0 0 0 0 -2.2200 0.3700 0.0000 C 0 0 0 0 0 0 -2.2200 -0.6300 0.0000 C 0 0 0 0 0 0 -1.2700 -0.9400 0.0000 S 0 0 0 0 0 0 -0.6800 -0.1300 0.0000 C 0 0 0 0 0 0 -1.2700 0.6800 0.0000 C 0 0 0 0 0 0 -0.7700 1.5400 0.0000 N 0 0 0 0 0 0 0.3200 -0.1300 0.0000 C 0 0 0 0 0 0 0.8200 -1.0000 0.0000 N 0 0 0 0 0 0 1.8200 -1.0000 0.0000 C 0 0 0 0 0 0 2.3200 -1.8700 0.0000 C 0 0 0 0 0 0 3.3200 -1.8700 0.0000 C 0 0 0 0 0 0 3.8200 -1.0000 0.0000 C 0 0 0 0 0 0 3.3200 -0.1300 0.0000 C 0 0 0 0 0 0 2.3200 -0.1300 0.0000 C 0 0 0 0 0 0 3.8200 0.7300 0.0000 Cl 0 0 0 0 0 0 4.8200 -1.0000 0.0000 Cl 0 0 0 0 0 0 0.8200 0.7300 0.0000 O 0 0 0 0 0 0 -3.0900 -1.1300 0.0000 N 0 0 0 0 0 0 -3.0900 1.8700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 22 2 0 3 4 2 0 4 5 1 0 4 23 1 0 5 6 2 0 5 9 1 0 6 7 1 0 6 22 1 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 11 12 1 0 11 21 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 20 1 0 17 18 2 0 17 19 1 0 M END > (8455) ST082460 > (8455) C16H13Cl2N3OS > (8455) 366.270233154297 > (8455) > (8455) 106 > (8455) G > (8455) 8 > (8455) MyriaScreenII > (8455) http://myriascreen.com/ > (8455) c1(C)cc(c2c(n1)sc(c2N)C(=O)Nc1cc(c(cc1)Cl)Cl)C > (8455) (3-amino-4,6-dimethylthiopheno[2,3-b]pyridin-2-yl)-N-(3,4-dichlorophenyl)carbo xamide > (8455) 4 > (8455) 4 > (8455) 1 > (8455) -4.81267881393433 > (8455) 4.73743200302124 > (8455) 1 > (8455) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 N 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 N 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 4.3300 1.7500 0.0000 C 0 0 0 0 0 0 5.2000 1.2500 0.0000 C 0 0 0 0 0 0 5.2000 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.7500 0.0000 O 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 O 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 N 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 N 0 0 0 0 0 0 -5.2000 0.2500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 13 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 22 25 1 0 23 24 1 0 M END > (8456) ST082647 > (8456) C18H21ClN4O2 > (8456) 360.843200683594 > (8456) > (8456) 106 > (8456) H > (8456) 8 > (8456) MyriaScreenII > (8456) http://myriascreen.com/ > (8456) C1N(CCN(C1)CC(Nc1ncc(cc1)Cl)=O)c1ccccc1OC > (8456) N-(5-chloro(2-pyridyl))-2-[4-(2-methoxyphenyl)piperazinyl]acetamide > (8456) 6 > (8456) 4 > (8456) 2 > (8456) -4.14729452133179 > (8456) 1.84520184993744 > (8456) 2 > (8456) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 N 0 0 0 0 0 0 1.7300 -2.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.7500 0.0000 N 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.7500 0.0000 C 0 0 0 0 0 0 4.3300 1.2500 0.0000 C 0 0 0 0 0 0 5.2000 0.7500 0.0000 C 0 0 0 0 0 0 5.2000 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.7500 0.0000 C 0 0 0 0 0 0 4.3300 2.2500 0.0000 Cl 0 0 0 0 0 0 0.0000 -2.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 O 0 0 0 0 0 0 -1.7300 -2.2500 0.0000 N 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -2.2500 0.0000 N 0 0 0 0 0 0 -5.2000 -0.2500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 24 1 0 22 23 1 0 M END > (8457) ST082650 > (8457) C17H18Cl2N4O > (8457) 365.261688232422 > (8457) > (8457) 106 > (8457) A > (8457) 9 > (8457) MyriaScreenII > (8457) http://myriascreen.com/ > (8457) C1N(CCN(C1)CC(Nc1ncc(cc1)Cl)=O)c1cccc(c1)Cl > (8457) N-(5-chloro(2-pyridyl))-2-[4-(3-chlorophenyl)piperazinyl]acetamide > (8457) 5 > (8457) 4 > (8457) 1 > (8457) -4.31057643890381 > (8457) 2.47426581382751 > (8457) 1 > (8457) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 Cl 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 Cl 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 N 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 1.5000 0.0000 C 0 0 0 0 0 0 3.4600 1.0000 0.0000 O 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 2 8 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 9 10 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (8458) ST082664 > (8458) C12H14Cl2N2O2 > (8458) 289.160827636719 > (8458) > (8458) 106 > (8458) B > (8458) 9 > (8458) MyriaScreenII > (8458) http://myriascreen.com/ > (8458) c1(c(cccc1Cl)Cl)NC(CN1CCOCC1)=O > (8458) N-(2,6-dichlorophenyl)-2-morpholin-4-ylacetamide > (8458) 4 > (8458) 4 > (8458) 1 > (8458) -3.47488355636597 > (8458) 1.26638865470886 > (8458) 2 > (8458) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.5000 0.0000 N 0 0 0 0 0 0 -4.7600 -0.5000 0.0000 Cl 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 N 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -2.0000 0.0000 N 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 2.1600 -2.5000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 3.9000 2.5000 0.0000 C 0 0 0 0 0 0 4.7600 2.0000 0.0000 C 0 0 0 0 0 0 4.7600 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 8 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 8 9 1 0 9 10 1 0 9 24 2 0 10 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (8459) ST082677 > (8459) C19H22ClN3O > (8459) 343.855987548828 > (8459) > (8459) 106 > (8459) C > (8459) 9 > (8459) MyriaScreenII > (8459) http://myriascreen.com/ > (8459) c1(ncc(cc1)Cl)NC(CN1CCC(CC1)Cc1ccccc1)=O > (8459) N-(5-chloro(2-pyridyl))-2-[4-benzylpiperidyl]acetamide > (8459) 4 > (8459) 4 > (8459) 2 > (8459) -4.64814138412476 > (8459) 3.59769773483276 > (8459) 1 > (8459) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -0.9900 -1.0000 0.0000 C 0 0 0 0 0 0 -0.1200 -0.5000 0.0000 C 0 0 0 0 0 0 0.7400 -1.0000 0.0000 C 0 0 0 0 0 0 0.7400 -2.0000 0.0000 C 0 0 0 0 0 0 -0.1200 -2.5000 0.0000 C 0 0 0 0 0 0 -0.9900 -2.0000 0.0000 C 0 0 0 0 0 0 1.6100 -2.5000 0.0000 N 0 0 0 0 0 0 2.4700 -2.0000 0.0000 C 0 0 0 0 0 0 3.3400 -2.5000 0.0000 C 0 0 0 0 0 0 4.2100 -2.0000 0.0000 N 0 0 0 0 0 0 4.2100 -1.0000 0.0000 C 0 0 0 0 0 0 5.0700 -0.5000 0.0000 C 0 0 0 0 0 0 5.0700 0.5000 0.0000 C 0 0 0 0 0 0 4.2100 1.0000 0.0000 O 0 0 0 0 0 0 4.2100 2.0000 0.0000 C 0 0 0 0 0 0 3.3400 2.5000 0.0000 C 0 0 0 0 0 0 5.9400 1.0000 0.0000 O 0 0 0 0 0 0 5.9400 -1.0000 0.0000 C 0 0 0 0 0 0 5.9400 -2.0000 0.0000 C 0 0 0 0 0 0 5.0700 -2.5000 0.0000 C 0 0 0 0 0 0 2.4700 -1.0000 0.0000 O 0 0 0 0 0 0 -1.8600 -0.5000 0.0000 C 0 0 0 0 0 0 -2.7700 -0.9100 0.0000 S 0 0 0 0 0 0 -3.4400 -0.1600 0.0000 C 0 0 0 0 0 0 -2.9400 0.7000 0.0000 C 0 0 0 0 0 0 -3.4400 1.5700 0.0000 C 0 0 0 0 0 0 -4.4400 1.5700 0.0000 C 0 0 0 0 0 0 -4.9400 0.7000 0.0000 C 0 0 0 0 0 0 -5.9400 0.7000 0.0000 C 0 0 0 0 0 0 -4.4400 -0.1600 0.0000 C 0 0 0 0 0 0 -1.9600 0.4900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 22 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 21 2 0 9 10 1 0 10 11 1 0 10 20 1 0 11 12 1 0 12 13 1 0 12 18 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 1 0 18 19 1 0 19 20 1 0 22 23 1 0 22 31 2 0 23 24 1 0 24 25 2 0 24 30 1 0 25 26 1 0 25 31 1 0 26 27 2 0 27 28 1 0 28 29 1 0 28 30 2 0 M END > (8460) ST082679 > (8460) C24H27N3O3S > (8460) 437.562805175781 > (8460) > (8460) 106 > (8460) D > (8460) 9 > (8460) MyriaScreenII > (8460) http://myriascreen.com/ > (8460) c1(ccc(cc1)NC(CN1CC(CCC1)C(=O)OCC)=O)c1nc2c(s1)cc(cc2)C > (8460) ethyl 1-({N-[4-(6-methylbenzothiazol-2-yl)phenyl]carbamoyl}methyl)piperidine-3 -carboxylate > (8460) 6 > (8460) 4 > (8460) 5 > (8460) -5.60033893585205 > (8460) 5.23288631439209 > (8460) 3 > (8460) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.5400 0.2600 0.0000 C 0 0 0 0 0 0 0.6800 -0.2400 0.0000 C 0 0 0 0 0 0 0.6800 -1.2400 0.0000 N 0 0 0 0 0 0 1.5400 -1.7400 0.0000 C 0 0 0 0 0 0 2.4100 -1.2400 0.0000 C 0 0 0 0 0 0 2.4100 -0.2400 0.0000 N 0 0 0 0 0 0 3.2700 0.2600 0.0000 C 0 0 0 0 0 0 4.1400 -0.2400 0.0000 C 0 0 0 0 0 0 5.0100 0.2600 0.0000 C 0 0 0 0 0 0 5.0100 1.2600 0.0000 C 0 0 0 0 0 0 4.1400 1.7600 0.0000 C 0 0 0 0 0 0 3.2700 1.2600 0.0000 C 0 0 0 0 0 0 5.8700 1.7600 0.0000 F 0 0 0 0 0 0 -0.1900 -1.7400 0.0000 C 0 0 0 0 0 0 -1.0600 -1.2400 0.0000 C 0 0 0 0 0 0 -1.0600 -0.2400 0.0000 O 0 0 0 0 0 0 -1.9200 -1.7400 0.0000 N 0 0 0 0 0 0 -2.7900 -1.2400 0.0000 C 0 0 0 0 0 0 -3.7000 -1.6400 0.0000 S 0 0 0 0 0 0 -4.3700 -0.9000 0.0000 C 0 0 0 0 0 0 -5.3700 -0.9000 0.0000 C 0 0 0 0 0 0 -5.8700 -1.7600 0.0000 C 0 0 0 0 0 0 -3.8700 -0.0300 0.0000 N 0 0 0 0 0 0 -2.8900 -0.2400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 18 24 2 0 19 20 1 0 20 21 1 0 20 23 2 0 21 22 1 0 23 24 1 0 M END > (8461) ST082687 > (8461) C16H20FN5OS > (8461) 349.432312011719 > (8461) > (8461) 106 > (8461) E > (8461) 9 > (8461) MyriaScreenII > (8461) http://myriascreen.com/ > (8461) C1N(CCN(C1)CC(Nc1nnc(s1)CC)=O)c1ccc(cc1)F > (8461) N-(5-ethyl(1,3,4-thiadiazol-2-yl))-2-[4-(4-fluorophenyl)piperazinyl]acetamide > (8461) 6 > (8461) 4 > (8461) 2 > (8461) -3.98897814750671 > (8461) 1.58743643760681 > (8461) 1 > (8461) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 1.5400 -0.2500 0.0000 C 0 0 0 0 0 0 0.6800 -0.7500 0.0000 C 0 0 0 0 0 0 0.6800 -1.7500 0.0000 N 0 0 0 0 0 0 1.5400 -2.2500 0.0000 C 0 0 0 0 0 0 2.4100 -1.7500 0.0000 C 0 0 0 0 0 0 2.4100 -0.7500 0.0000 N 0 0 0 0 0 0 3.2700 -0.2500 0.0000 C 0 0 0 0 0 0 4.1400 -0.7500 0.0000 C 0 0 0 0 0 0 5.0100 -0.2500 0.0000 C 0 0 0 0 0 0 5.0100 0.7500 0.0000 C 0 0 0 0 0 0 4.1400 1.2500 0.0000 C 0 0 0 0 0 0 3.2700 0.7500 0.0000 C 0 0 0 0 0 0 5.8700 1.2500 0.0000 F 0 0 0 0 0 0 -0.1900 -2.2500 0.0000 C 0 0 0 0 0 0 -1.0600 -1.7500 0.0000 C 0 0 0 0 0 0 -1.9200 -2.2500 0.0000 N 0 0 0 0 0 0 -2.7900 -1.7500 0.0000 C 0 0 0 0 0 0 -2.8900 -0.7500 0.0000 C 0 0 0 0 0 0 -3.8700 -0.5400 0.0000 C 0 0 0 0 0 0 -4.3700 -1.4100 0.0000 C 0 0 0 0 0 0 -5.3700 -1.4100 0.0000 C 0 0 0 0 0 0 -5.8700 -0.5400 0.0000 C 0 0 0 0 0 0 -5.3700 0.3200 0.0000 C 0 0 0 0 0 0 -4.3700 0.3200 0.0000 C 0 0 0 0 0 0 -3.7000 -2.1500 0.0000 S 0 0 0 0 0 0 -2.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.0300 0.7500 0.0000 O 0 0 0 0 0 0 -1.1600 1.2500 0.0000 C 0 0 0 0 0 0 -1.1600 2.2500 0.0000 C 0 0 0 0 0 0 -1.0300 -0.2500 0.0000 O 0 0 0 0 0 0 -1.0600 -0.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 1 0 15 16 1 0 15 31 2 0 16 17 1 0 17 18 2 0 17 25 1 0 18 19 1 0 18 26 1 0 19 20 2 0 19 24 1 0 20 21 1 0 20 25 1 0 21 22 1 0 22 23 1 0 23 24 1 0 26 27 1 0 26 30 2 0 27 28 1 0 28 29 1 0 M END > (8462) ST082695 > (8462) C23H28FN3O3S > (8462) 445.558135986328 > (8462) > (8462) 106 > (8462) F > (8462) 9 > (8462) MyriaScreenII > (8462) http://myriascreen.com/ > (8462) C1N(CCN(C1)CC(Nc1c(c2c(s1)CCCC2)C(OCC)=O)=O)c1ccc(cc1)F > (8462) ethyl 2-{2-[4-(4-fluorophenyl)piperazinyl]acetylamino}-4,5,6,7-tetrahydrobenzo [b]thiophene-3-carboxylate > (8462) 6 > (8462) 4 > (8462) 4 > (8462) -5.42265129089355 > (8462) 4.78828525543213 > (8462) 3 > (8462) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 2.4100 -0.1400 0.0000 C 0 0 0 0 0 0 1.5400 -0.6400 0.0000 C 0 0 0 0 0 0 1.5400 -1.6400 0.0000 N 0 0 0 0 0 0 2.4100 -2.1400 0.0000 C 0 0 0 0 0 0 3.2700 -1.6400 0.0000 C 0 0 0 0 0 0 3.2700 -0.6400 0.0000 C 0 0 0 0 0 0 4.1400 -0.1400 0.0000 C 0 0 0 0 0 0 5.0100 -0.6400 0.0000 O 0 0 0 0 0 0 4.1400 0.8600 0.0000 N 0 0 0 0 0 0 0.6800 -2.1400 0.0000 C 0 0 0 0 0 0 -0.1900 -1.6400 0.0000 C 0 0 0 0 0 0 -0.1900 -0.6400 0.0000 O 0 0 0 0 0 0 -1.0600 -2.1400 0.0000 N 0 0 0 0 0 0 -1.9200 -1.6400 0.0000 C 0 0 0 0 0 0 -2.8400 -2.0400 0.0000 S 0 0 0 0 0 0 -3.5100 -1.3000 0.0000 C 0 0 0 0 0 0 -4.5100 -1.3000 0.0000 C 0 0 0 0 0 0 -5.0100 -2.1600 0.0000 C 0 0 0 0 0 0 -3.0100 -0.4300 0.0000 C 0 0 0 0 0 0 -3.5100 0.4300 0.0000 C 0 0 0 0 0 0 -3.0100 1.3000 0.0000 C 0 0 0 0 0 0 -3.5100 2.1600 0.0000 C 0 0 0 0 0 0 -4.5100 2.1600 0.0000 C 0 0 0 0 0 0 -5.0100 1.3000 0.0000 C 0 0 0 0 0 0 -4.5100 0.4300 0.0000 C 0 0 0 0 0 0 -2.0300 -0.6400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 10 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 26 2 0 15 16 1 0 16 17 1 0 16 19 2 0 17 18 1 0 19 20 1 0 19 26 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (8463) ST082699 > (8463) C19H24N4O2S > (8463) 372.491333007813 > (8463) > (8463) 106 > (8463) G > (8463) 9 > (8463) MyriaScreenII > (8463) http://myriascreen.com/ > (8463) C1C(CCN(C1)CC(Nc1nc(c(s1)CC)c1ccccc1)=O)C(=O)N > (8463) 1-{[N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]methyl}piperidine-4-carboxa mide > (8463) 6 > (8463) 4 > (8463) 3 > (8463) -4.08851003646851 > (8463) 1.89880216121674 > (8463) 2 > (8463) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -1.7500 -0.9900 0.0000 C 0 0 0 0 0 0 -1.7500 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8900 -2.5000 0.0000 N 0 0 0 0 0 0 -0.0200 -2.0000 0.0000 C 0 0 0 0 0 0 -0.0100 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8800 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8800 0.5100 0.0000 C 0 0 0 0 0 0 -1.7400 1.0100 0.0000 C 0 0 0 0 0 0 -1.7400 2.0100 0.0000 C 0 0 0 0 0 0 -0.8800 2.5100 0.0000 C 0 0 0 0 0 0 -0.0100 2.0100 0.0000 C 0 0 0 0 0 0 -0.0100 1.0100 0.0000 C 0 0 0 0 0 0 0.8500 0.5100 0.0000 O 0 0 0 0 0 0 1.7100 1.0100 0.0000 C 0 0 0 0 0 0 2.5700 0.5200 0.0000 C 0 0 0 0 0 0 2.5700 -0.4800 0.0000 C 0 0 0 0 0 0 3.4300 -0.9800 0.0000 C 0 0 0 0 0 0 4.2900 -0.4900 0.0000 C 0 0 0 0 0 0 4.2900 0.5200 0.0000 C 0 0 0 0 0 0 3.4300 1.0100 0.0000 C 0 0 0 0 0 0 3.4300 2.0100 0.0000 F 0 0 0 0 0 0 0.8500 -2.5100 0.0000 O 0 0 0 0 0 0 -2.7000 -2.3100 0.0000 N 0 0 0 0 0 0 -3.2900 -1.5000 0.0000 C 0 0 0 0 0 0 -2.7000 -0.6900 0.0000 S 0 0 0 0 0 0 -4.2900 -1.4900 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 1 0 4 22 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 23 24 2 0 24 25 1 0 24 26 1 0 M END > (8464) ST082939 > (8464) C19H16FN3O2S > (8464) 369.419464111328 > (8464) > (8464) 106 > (8464) H > (8464) 9 > (8464) MyriaScreenII > (8464) http://myriascreen.com/ > (8464) c12sc(nc1NC(CC2c1c(cccc1)OCc1ccccc1F)=O)N > (8464) 2-amino-7-{2-[(2-fluorophenyl)methoxy]phenyl}-4,6,7-trihydro-1,3-thiazolo[4,5- b]pyridin-5-one > (8464) 5 > (8464) 4 > (8464) 4 > (8464) -4.59702014923096 > (8464) 3.96252727508545 > (8464) 2 > (8464) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.1800 -0.9900 0.0000 C 0 0 0 0 0 0 -2.1800 -2.0000 0.0000 C 0 0 0 0 0 0 -1.3200 -2.5000 0.0000 N 0 0 0 0 0 0 -0.4500 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4400 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3100 -0.4900 0.0000 C 0 0 0 0 0 0 -1.3100 0.5100 0.0000 C 0 0 0 0 0 0 -2.1800 1.0100 0.0000 C 0 0 0 0 0 0 -2.1700 2.0100 0.0000 C 0 0 0 0 0 0 -1.3100 2.5100 0.0000 C 0 0 0 0 0 0 -0.4500 2.0100 0.0000 C 0 0 0 0 0 0 -0.4400 1.0100 0.0000 C 0 0 0 0 0 0 0.4200 0.5100 0.0000 O 0 0 0 0 0 0 1.2800 1.0100 0.0000 C 0 0 0 0 0 0 2.1400 0.5200 0.0000 C 0 0 0 0 0 0 2.1400 -0.4800 0.0000 C 0 0 0 0 0 0 3.0000 -0.9800 0.0000 C 0 0 0 0 0 0 3.8700 -0.4900 0.0000 C 0 0 0 0 0 0 3.8600 0.5200 0.0000 C 0 0 0 0 0 0 3.0000 1.0100 0.0000 C 0 0 0 0 0 0 4.7300 -0.9800 0.0000 F 0 0 0 0 0 0 0.4100 -2.5100 0.0000 O 0 0 0 0 0 0 -3.1300 -2.3100 0.0000 N 0 0 0 0 0 0 -3.7200 -1.5000 0.0000 C 0 0 0 0 0 0 -3.1300 -0.6900 0.0000 S 0 0 0 0 0 0 -4.7300 -1.4900 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 1 0 4 22 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 23 24 2 0 24 25 1 0 24 26 1 0 M END > (8465) ST082940 > (8465) C19H16FN3O2S > (8465) 369.419464111328 > (8465) > (8465) 106 > (8465) A > (8465) 10 > (8465) MyriaScreenII > (8465) http://myriascreen.com/ > (8465) c12sc(nc1NC(CC2c1c(cccc1)OCc1ccc(cc1)F)=O)N > (8465) 2-amino-7-{2-[(4-fluorophenyl)methoxy]phenyl}-4,6,7-trihydro-1,3-thiazolo[4,5- b]pyridin-5-one > (8465) 5 > (8465) 4 > (8465) 3 > (8465) -4.58934354782104 > (8465) 3.93260431289673 > (8465) 2 > (8465) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 0.2300 0.0000 0.0000 C 0 0 0 0 0 0 -0.6800 -0.5200 0.0000 C 0 0 0 0 0 0 -0.7000 -1.5100 0.0000 C 0 0 0 0 0 0 -1.5600 -1.9900 0.0000 C 0 0 0 0 0 0 -2.4200 -1.4800 0.0000 C 0 0 0 0 0 0 -2.4000 -0.4900 0.0000 C 0 0 0 0 0 0 -1.5300 -0.0100 0.0000 C 0 0 0 0 0 0 0.7300 -0.8600 0.0000 C 0 0 0 0 0 0 -0.1200 -1.3500 0.0000 O 0 0 0 0 0 0 0.3800 -2.2100 0.0000 C 0 0 0 0 0 0 -0.4700 -2.7000 0.0000 C 0 0 0 0 0 0 1.6900 -1.1100 0.0000 O 0 0 0 0 0 0 1.0900 0.5000 0.0000 C 0 0 0 0 0 0 0.5900 1.3500 0.0000 N 0 0 0 0 0 0 1.4400 1.8500 0.0000 C 0 0 0 0 0 0 2.4000 1.6000 0.0000 C 0 0 0 0 0 0 0.9400 2.7000 0.0000 O 0 0 0 0 0 0 -0.3400 0.9800 0.0000 C 0 0 0 0 0 0 -1.3300 0.9800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 13 1 0 1 18 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 18 19 1 0 M END > (8466) ST082954 > (8466) C14H19NO4 > (8466) 265.309204101563 > (8466) > (8466) 106 > (8466) B > (8466) 10 > (8466) MyriaScreenII > (8466) http://myriascreen.com/ > (8466) c1(C(C(OCC)=O)(CNC(C)=O)CO)ccccc1 > (8466) ethyl 2-[(acetylamino)methyl]-3-hydroxy-2-phenylpropanoate > (8466) 5 > (8466) 4 > (8466) 7 > (8466) -3.43415832519531 > (8466) 1.22658967971802 > (8466) 4 > (8466) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 0.4400 0.0000 0.0000 C 0 0 0 0 0 0 0.4400 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 Cl 0 0 0 0 0 0 -2.1600 -1.5000 0.0000 Cl 0 0 0 0 0 0 1.3000 1.5000 0.0000 O 0 0 0 0 0 0 2.1700 0.0000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 2 0 6 8 1 0 M END > (8467) ST082978 > (8467) C7H5Cl2NO > (8467) 190.028244018555 > (8467) > (8467) 106 > (8467) C > (8467) 10 > (8467) MyriaScreenII > (8467) http://myriascreen.com/ > (8467) C(c1ccc(c(c1)Cl)Cl)(=O)N > (8467) 3,4-dichlorobenzamide > (8467) 2 > (8467) 4 > (8467) 1 > (8467) -3.11099028587341 > (8467) 2.03542995452881 > (8467) 1 > (8467) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.9800 -0.0400 0.0000 N 0 0 0 0 0 0 1.5700 -0.8500 0.0000 C 0 0 0 0 0 0 0.9800 -1.6500 0.0000 S 0 0 0 0 0 0 0.0300 -1.3500 0.0000 C 0 0 0 0 0 0 0.0300 -0.3500 0.0000 C 0 0 0 0 0 0 -0.8400 0.1500 0.0000 C 0 0 0 0 0 0 -0.8400 1.1500 0.0000 C 0 0 0 0 0 0 0.0300 1.6500 0.0000 O 0 0 0 0 0 0 -1.7000 1.6500 0.0000 C 0 0 0 0 0 0 -2.5700 1.1500 0.0000 C 0 0 0 0 0 0 -2.5700 0.1500 0.0000 C 0 0 0 0 0 0 -1.7000 -0.3500 0.0000 C 0 0 0 0 0 0 2.5700 -0.8500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 12 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 M END > (8468) ST082987 > (8468) C10H9NOS > (8468) 191.253601074219 > (8468) > (8468) 106 > (8468) D > (8468) 10 > (8468) MyriaScreenII > (8468) http://myriascreen.com/ > (8468) n1c(scc1c1c(O)cccc1)C > (8468) 2-(2-methyl-1,3-thiazol-4-yl)phenol > (8468) 2 > (8468) 4 > (8468) 2 > (8468) -3.53906989097595 > (8468) 2.66548013687134 > (8468) 1 > (8468) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.8600 0.2600 0.0000 C 0 0 0 0 0 0 -0.8600 1.2600 0.0000 C 0 0 0 0 0 0 -1.7400 1.7700 0.0000 O 0 0 0 0 0 0 -2.6000 1.2600 0.0000 C 0 0 0 0 0 0 -2.6100 0.2600 0.0000 C 0 0 0 0 0 0 -1.7400 -0.2400 0.0000 C 0 0 0 0 0 0 -1.7400 -1.2400 0.0000 C 0 0 0 0 0 0 -3.4700 -0.2400 0.0000 C 0 0 0 0 0 0 -4.3300 0.2600 0.0000 C 0 0 0 0 0 0 -4.3300 1.2600 0.0000 C 0 0 0 0 0 0 -3.4700 1.7600 0.0000 C 0 0 0 0 0 0 -5.1900 1.7600 0.0000 O 0 0 0 0 0 0 0.0000 1.7600 0.0000 O 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7400 0.0000 O 0 0 0 0 0 0 0.8600 -1.7500 0.0000 N 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.5900 -1.7600 0.0000 C 0 0 0 0 0 0 3.4500 -1.2600 0.0000 C 0 0 0 0 0 0 4.3100 -1.7700 0.0000 C 0 0 0 0 0 0 5.1800 -1.2700 0.0000 C 0 0 0 0 0 0 5.1900 -0.2700 0.0000 C 0 0 0 0 0 0 4.3200 0.2300 0.0000 C 0 0 0 0 0 0 3.4500 -0.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 14 1 0 2 3 1 0 2 13 2 0 3 4 1 0 4 5 1 0 4 11 2 0 5 6 1 0 5 8 2 0 6 7 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (8469) ST083084 > (8469) C20H19NO4 > (8469) 337.375213623047 > (8469) > (8469) 106 > (8469) E > (8469) 10 > (8469) MyriaScreenII > (8469) http://myriascreen.com/ > (8469) c1(c(oc2c(c1C)ccc(O)c2)=O)CC(=O)NCCc1ccccc1 > (8469) 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide > (8469) 5 > (8469) 4 > (8469) 5 > (8469) -4.5975341796875 > (8469) 4.10969257354736 > (8469) 4 > (8469) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.8600 -0.8900 0.0000 C 0 0 0 0 0 0 -0.2800 -0.0800 0.0000 N 0 0 0 0 0 0 0.6700 -0.3900 0.0000 C 0 0 0 0 0 0 0.6700 -1.3900 0.0000 C 0 0 0 0 0 0 -0.2800 -1.6900 0.0000 S 0 0 0 0 0 0 1.4900 -1.9800 0.0000 C 0 0 0 0 0 0 1.6600 -0.3900 0.0000 C 0 0 0 0 0 0 2.5400 0.1100 0.0000 C 0 0 0 0 0 0 3.4000 -0.3900 0.0000 C 0 0 0 0 0 0 3.4000 -1.3800 0.0000 C 0 0 0 0 0 0 2.5400 -1.8900 0.0000 C 0 0 0 0 0 0 1.6600 -1.3900 0.0000 C 0 0 0 0 0 0 4.2900 -1.8600 0.0000 O 0 0 0 0 0 0 4.3100 -2.8600 0.0000 C 0 0 0 0 0 0 5.1900 -3.3500 0.0000 C 0 0 0 0 0 0 -1.8600 -0.9000 0.0000 N 0 0 0 0 0 0 -2.3500 -1.7800 0.0000 C 0 0 0 0 0 0 -3.3500 -1.7900 0.0000 C 0 0 0 0 0 0 -3.8300 -2.6700 0.0000 C 0 0 0 0 0 0 -3.4900 -3.6200 0.0000 N 0 0 0 0 0 0 -4.3000 -4.2100 0.0000 C 0 0 0 0 0 0 -5.1200 -3.6600 0.0000 S 0 0 0 0 0 0 -4.8300 -2.7000 0.0000 C 0 0 0 0 0 0 -4.2700 -5.2100 0.0000 C 0 0 0 0 0 0 -1.8300 -2.6300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 17 25 2 0 18 19 1 0 19 20 1 0 19 23 2 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 1 0 M END > (8470) ST083108 > (8470) C18H19N3O2S2 > (8470) 373.499877929688 > (8470) > (8470) 106 > (8470) F > (8470) 10 > (8470) MyriaScreenII > (8470) http://myriascreen.com/ > (8470) c1(nc(c2ccc(cc2)OCC)c(s1)C)NC(Cc1nc(C)sc1)=O > (8470) N-[4-(4-ethoxyphenyl)-5-methyl(1,3-thiazol-2-yl)]-2-(2-methyl(1,3-thiazol-4-yl ))acetamide > (8470) 5 > (8470) 4 > (8470) 3 > (8470) -4.8212513923645 > (8470) 3.94777321815491 > (8470) 2 > (8470) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 1.7500 0.4900 0.0000 C 0 0 0 0 0 0 0.8700 -0.0100 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 -0.0100 1.4900 0.0000 C 0 0 0 0 0 0 0.8500 2.0100 0.0000 O 0 0 0 0 0 0 1.7300 1.5100 0.0000 C 0 0 0 0 0 0 -0.8700 1.9900 0.0000 C 0 0 0 0 0 0 -1.7400 1.4900 0.0000 C 0 0 0 0 0 0 -2.6000 1.9900 0.0000 O 0 0 0 0 0 0 -3.4800 1.4900 0.0000 C 0 0 0 0 0 0 -4.3300 1.9900 0.0000 C 0 0 0 0 0 0 -4.3300 2.9900 0.0000 O 0 0 0 0 0 0 -5.2000 1.4900 0.0000 O 0 0 0 0 0 0 -6.0700 1.9900 0.0000 C 0 0 0 0 0 0 -1.7400 0.4900 0.0000 C 0 0 0 0 0 0 -0.8700 -0.0100 0.0000 C 0 0 0 0 0 0 0.8700 -0.9900 0.0000 O 0 0 0 0 0 0 2.6100 0.0100 0.0000 O 0 0 0 0 0 0 3.4700 -0.4900 0.0000 C 0 0 0 0 0 0 4.3400 0.0100 0.0000 C 0 0 0 0 0 0 5.1900 -0.4900 0.0000 C 0 0 0 0 0 0 5.2000 -1.4900 0.0000 C 0 0 0 0 0 0 4.3300 -1.9900 0.0000 C 0 0 0 0 0 0 3.4700 -1.4900 0.0000 C 0 0 0 0 0 0 6.0700 -1.9900 0.0000 C 0 0 0 0 0 0 6.0700 -2.9900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 3 16 2 0 4 5 1 0 4 7 2 0 5 6 1 0 7 8 1 0 8 9 1 0 8 15 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 16 1 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 22 25 1 0 23 24 1 0 25 26 1 0 M END > (8471) ST083133 > (8471) C20H18O6 > (8471) 354.359313964844 > (8471) > (8471) 106 > (8471) G > (8471) 10 > (8471) MyriaScreenII > (8471) http://myriascreen.com/ > (8471) c1(c(c2ccc(cc2oc1)OCC(=O)OC)=O)Oc1ccc(cc1)CC > (8471) methyl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yloxy]acetate > (8471) 6 > (8471) 4 > (8471) 5 > (8471) -4.70083475112915 > (8471) 3.80417490005493 > (8471) 6 > (8471) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -0.9500 0.5400 0.0000 N 0 0 0 0 0 0 -0.8400 -0.4600 0.0000 N 0 0 0 0 0 0 0.1300 -0.6800 0.0000 C 0 0 0 0 0 0 0.6600 0.1500 0.0000 C 0 0 0 0 0 0 -0.0100 0.9300 0.0000 C 0 0 0 0 0 0 0.2100 1.9200 0.0000 C 0 0 0 0 0 0 1.6400 0.3400 0.0000 N 0 0 0 0 0 0 2.3100 -0.4100 0.0000 C 0 0 0 0 0 0 3.2900 -0.2300 0.0000 C 0 0 0 0 0 0 3.9500 -0.9900 0.0000 C 0 0 0 0 0 0 3.6000 -1.9200 0.0000 F 0 0 0 0 0 0 4.9500 -0.8300 0.0000 C 0 0 0 0 0 0 5.2700 0.1400 0.0000 C 0 0 0 0 0 0 4.6100 0.8800 0.0000 C 0 0 0 0 0 0 3.6300 0.7000 0.0000 C 0 0 0 0 0 0 2.9700 1.4400 0.0000 F 0 0 0 0 0 0 1.9700 -1.3600 0.0000 O 0 0 0 0 0 0 0.5200 -1.6100 0.0000 C 0 0 0 0 0 0 -1.8100 1.0200 0.0000 C 0 0 0 0 0 0 -2.6800 0.5200 0.0000 C 0 0 0 0 0 0 -2.6800 -0.4700 0.0000 O 0 0 0 0 0 0 -3.5400 1.0000 0.0000 O 0 0 0 0 0 0 -4.4000 0.5100 0.0000 C 0 0 0 0 0 0 -5.2700 0.9900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 1 0 2 3 2 0 3 4 1 0 3 18 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 M END > (8472) ST083406 > (8472) C16H17F2N3O3 > (8472) 337.326202392578 > (8472) > (8472) 106 > (8472) H > (8472) 10 > (8472) MyriaScreenII > (8472) http://myriascreen.com/ > (8472) n1(nc(C)c(c1C)NC(c1c(F)cccc1F)=O)CC(=O)OCC > (8472) ethyl 2-{4-[(2,6-difluorophenyl)carbonylamino]-3,5-dimethylpyrazolyl}acetate > (8472) 6 > (8472) 4 > (8472) 4 > (8472) -4.283851146698 > (8472) 3.16627955436707 > (8472) 3 > (8472) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -2.1600 0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 -1.2900 -1.0100 0.0000 C 0 0 0 0 0 0 -0.4200 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4200 0.5100 0.0000 C 0 0 0 0 0 0 -1.2900 1.0100 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 0.4400 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1600 -1.0000 0.0000 O 0 0 0 0 0 0 1.3000 0.4900 0.0000 O 0 0 0 0 0 0 -1.2900 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 12 1 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 9 11 2 0 M END > (8473) ST083680 > (8473) C10H12O2 > (8473) 164.204086303711 > (8473) > (8473) 106 > (8473) A > (8473) 11 > (8473) MyriaScreenII > (8473) http://myriascreen.com/ > (8473) c1c(cc(CC(O)=O)c(c1)C)C > (8473) 2-(2,5-dimethylphenyl)acetic acid > (8473) 2 > (8473) 4 > (8473) 3 > (8473) -3.46852874755859 > (8473) 2.85343384742737 > (8473) 2 > (8473) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 1.2200 -1.2500 0.0000 C 0 0 0 0 0 0 0.3500 -0.7500 0.0000 N 0 0 0 0 0 0 0.3500 0.2500 0.0000 C 0 0 0 0 0 0 1.2200 0.7500 0.0000 C 0 0 0 0 0 0 1.2200 1.7500 0.0000 C 0 0 0 0 0 0 0.3500 2.2500 0.0000 O 0 0 0 0 0 0 2.0900 2.2500 0.0000 O 0 0 0 0 0 0 -0.5100 0.7500 0.0000 C 0 0 0 0 0 0 -0.5100 1.7500 0.0000 C 0 0 0 0 0 0 -1.3800 2.2500 0.0000 C 0 0 0 0 0 0 -2.2400 1.7500 0.0000 C 0 0 0 0 0 0 -3.1100 2.2500 0.0000 O 0 0 0 0 0 0 -3.9700 1.7500 0.0000 C 0 0 0 0 0 0 -4.0800 0.7600 0.0000 C 0 0 0 0 0 0 -5.0500 0.5500 0.0000 C 0 0 0 0 0 0 -5.5600 1.4100 0.0000 C 0 0 0 0 0 0 -4.8900 2.1600 0.0000 C 0 0 0 0 0 0 -2.2400 0.7500 0.0000 C 0 0 0 0 0 0 -1.3800 0.2500 0.0000 C 0 0 0 0 0 0 1.2200 -2.2500 0.0000 C 0 0 0 0 0 0 2.0900 -2.7500 0.0000 O 0 0 0 0 0 0 2.0800 -3.7500 0.0000 C 0 0 0 0 0 0 2.9500 -4.2500 0.0000 C 0 0 0 0 0 0 2.9500 -5.2600 0.0000 C 0 0 0 0 0 0 2.0800 -5.7500 0.0000 C 0 0 0 0 0 0 1.2200 -5.2500 0.0000 C 0 0 0 0 0 0 1.2200 -4.2500 0.0000 C 0 0 0 0 0 0 0.3500 -2.7500 0.0000 C 0 0 0 0 0 0 2.0900 -0.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 29 2 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 8 9 1 0 8 19 2 0 9 10 2 0 10 11 1 0 11 12 1 0 11 18 2 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 20 21 1 0 20 28 1 0 21 22 1 0 22 23 1 0 22 27 2 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 M END > (8474) ST083722 > (8474) C23H27NO5 > (8474) 397.471130371094 > (8474) > (8474) 106 > (8474) B > (8474) 11 > (8474) MyriaScreenII > (8474) http://myriascreen.com/ > (8474) C(NC(CC(=O)O)c1ccc(OC2CCCC2)cc1)(C(Oc1ccccc1)C)=O > (8474) 3-(4-cyclopentyloxyphenyl)-3-(2-phenoxypropanoylamino)propanoic acid > (8474) 6 > (8474) 4 > (8474) 7 > (8474) -5.34416341781616 > (8474) 5.67972612380981 > (8474) 5 > (8474) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 1.6500 -1.2500 0.0000 C 0 0 0 0 0 0 0.7800 -0.7500 0.0000 N 0 0 0 0 0 0 0.7800 0.2500 0.0000 C 0 0 0 0 0 0 1.6500 0.7500 0.0000 C 0 0 0 0 0 0 1.6500 1.7500 0.0000 C 0 0 0 0 0 0 0.7800 2.2500 0.0000 O 0 0 0 0 0 0 2.5200 2.2500 0.0000 O 0 0 0 0 0 0 -0.0800 0.7500 0.0000 C 0 0 0 0 0 0 -0.0800 1.7500 0.0000 C 0 0 0 0 0 0 -0.9500 2.2500 0.0000 C 0 0 0 0 0 0 -1.8100 1.7500 0.0000 C 0 0 0 0 0 0 -2.6800 2.2500 0.0000 O 0 0 0 0 0 0 -3.5400 1.7500 0.0000 C 0 0 0 0 0 0 -4.4500 2.1500 0.0000 C 0 0 0 0 0 0 -5.1200 1.4100 0.0000 C 0 0 0 0 0 0 -4.6200 0.5500 0.0000 C 0 0 0 0 0 0 -3.6400 0.7600 0.0000 C 0 0 0 0 0 0 -1.8100 0.7500 0.0000 C 0 0 0 0 0 0 -0.9500 0.2500 0.0000 C 0 0 0 0 0 0 2.5200 -0.7500 0.0000 C 0 0 0 0 0 0 3.3900 -1.2500 0.0000 C 0 0 0 0 0 0 4.2500 -0.7500 0.0000 C 0 0 0 0 0 0 4.2500 0.2500 0.0000 C 0 0 0 0 0 0 3.3900 0.7500 0.0000 C 0 0 0 0 0 0 2.5200 0.2500 0.0000 C 0 0 0 0 0 0 5.1200 0.7500 0.0000 Cl 0 0 0 0 0 0 5.1200 -1.2500 0.0000 Cl 0 0 0 0 0 0 1.6500 -2.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 28 2 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 8 9 1 0 8 19 2 0 9 10 2 0 10 11 1 0 11 12 1 0 11 18 2 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 22 27 1 0 23 24 2 0 23 26 1 0 24 25 1 0 M END > (8475) ST083724 > (8475) C21H21Cl2NO4 > (8475) 422.307495117188 > (8475) > (8475) 106 > (8475) C > (8475) 11 > (8475) MyriaScreenII > (8475) http://myriascreen.com/ > (8475) C(NC(CC(=O)O)c1ccc(OC2CCCC2)cc1)(c1cc(Cl)c(cc1)Cl)=O > (8475) 3-[(3,4-dichlorophenyl)carbonylamino]-3-(4-cyclopentyloxyphenyl)propanoic acid > (8475) 5 > (8475) 3 > (8475) 6 > (8475) -5.43831777572632 > (8475) 6.12113285064697 > (8475) 4 > (8475) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.4500 0.7000 0.0000 C 0 0 0 0 0 0 -2.2500 1.2900 0.0000 C 0 0 0 0 0 0 -3.0600 0.7100 0.0000 C 0 0 0 0 0 0 -2.7700 -0.2400 0.0000 N 0 0 0 0 0 0 -1.7700 -0.2400 0.0000 N 0 0 0 0 0 0 -1.2000 -1.0600 0.0000 C 0 0 0 0 0 0 -0.2100 -0.9700 0.0000 C 0 0 0 0 0 0 0.3800 -1.7700 0.0000 C 0 0 0 0 0 0 -0.0100 -2.6900 0.0000 C 0 0 0 0 0 0 -1.0200 -2.7900 0.0000 C 0 0 0 0 0 0 -1.6000 -1.9900 0.0000 C 0 0 0 0 0 0 -2.2400 2.2800 0.0000 C 0 0 0 0 0 0 -3.1000 2.7600 0.0000 O 0 0 0 0 0 0 -1.3600 2.7900 0.0000 N 0 0 0 0 0 0 -0.4900 1.0200 0.0000 N 0 0 0 0 0 0 0.2600 0.3500 0.0000 C 0 0 0 0 0 0 1.2000 0.6700 0.0000 C 0 0 0 0 0 0 1.3900 1.6600 0.0000 C 0 0 0 0 0 0 2.3300 1.9900 0.0000 C 0 0 0 0 0 0 3.1000 1.3500 0.0000 N 0 0 0 0 0 0 2.9000 0.3500 0.0000 C 0 0 0 0 0 0 1.9700 0.0200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 12 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (8476) ST083736 > (8476) C16H15N5O > (8476) 293.328186035156 > (8476) > (8476) 106 > (8476) D > (8476) 11 > (8476) MyriaScreenII > (8476) http://myriascreen.com/ > (8476) c1(c(cnn1c1ccccc1)C(=O)N)NCc1ccncc1 > (8476) 1-phenyl-5-[(4-pyridylmethyl)amino]pyrazole-4-carboxamide > (8476) 6 > (8476) 4 > (8476) 2 > (8476) -3.58617639541626 > (8476) 1.49489462375641 > (8476) 1 > (8476) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.9600 -0.4800 0.0000 C 0 0 0 0 0 0 -1.9800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.2900 -1.4500 0.0000 N 0 0 0 0 0 0 -1.4700 -2.0300 0.0000 O 0 0 0 0 0 0 -0.6500 -1.4300 0.0000 C 0 0 0 0 0 0 0.3100 -1.7200 0.0000 O 0 0 0 0 0 0 -2.5800 0.3100 0.0000 C 0 0 0 0 0 0 -3.5700 0.2200 0.0000 C 0 0 0 0 0 0 -4.1600 1.0300 0.0000 C 0 0 0 0 0 0 -3.7300 1.9600 0.0000 C 0 0 0 0 0 0 -2.7200 2.0300 0.0000 C 0 0 0 0 0 0 -2.1700 1.2000 0.0000 C 0 0 0 0 0 0 -0.3600 0.3000 0.0000 C 0 0 0 0 0 0 0.6400 0.1800 0.0000 C 0 0 0 0 0 0 1.2200 0.9600 0.0000 C 0 0 0 0 0 0 2.2300 0.8000 0.0000 C 0 0 0 0 0 0 2.6300 -0.0700 0.0000 C 0 0 0 0 0 0 3.6100 -0.1300 0.0000 C 0 0 0 0 0 0 4.1600 0.7100 0.0000 O 0 0 0 0 0 0 3.9900 -1.0300 0.0000 O 0 0 0 0 0 0 2.0100 -0.8800 0.0000 C 0 0 0 0 0 0 1.0100 -0.7600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 2 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 1 0 14 15 1 0 14 22 2 0 15 16 2 0 16 17 1 0 17 18 1 0 17 21 2 0 18 19 2 0 18 20 1 0 21 22 1 0 M END > (8477) ST083760 > (8477) C17H11NO4 > (8477) 293.278686523438 > (8477) > (8477) 106 > (8477) E > (8477) 11 > (8477) MyriaScreenII > (8477) http://myriascreen.com/ > (8477) C1(/C(=NOC1=O)c1ccccc1)=C\c1ccc(C(=O)O)cc1 > (8477) 4-[(5-oxo-3-phenylisoxazol-4-ylidene)methyl]benzoic acid > (8477) 5 > (8477) 4 > (8477) 1 > (8477) -4.33644199371338 > (8477) 3.99641489982605 > (8477) 4 > (8477) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.4400 -0.2700 0.0000 C 0 0 0 0 0 0 -0.5800 0.2100 0.0000 C 0 0 0 0 0 0 0.3200 -0.3400 0.0000 N 0 0 0 0 0 0 1.2000 0.1600 0.0000 C 0 0 0 0 0 0 2.0700 -0.3600 0.0000 C 0 0 0 0 0 0 2.9500 0.1600 0.0000 C 0 0 0 0 0 0 2.9500 1.1400 0.0000 C 0 0 0 0 0 0 2.0700 1.6700 0.0000 C 0 0 0 0 0 0 1.2000 1.1400 0.0000 C 0 0 0 0 0 0 3.8300 1.6100 0.0000 O 0 0 0 0 0 0 4.6600 1.0700 0.0000 C 0 0 0 0 0 0 -0.5800 1.2100 0.0000 O 0 0 0 0 0 0 -1.4400 -1.1900 0.0000 C 0 0 0 0 0 0 -2.2400 -1.6400 0.0000 O 0 0 0 0 0 0 -3.0600 -1.1900 0.0000 C 0 0 0 0 0 0 -3.0600 -0.2700 0.0000 C 0 0 0 0 0 0 -3.8600 0.1900 0.0000 C 0 0 0 0 0 0 -4.6600 -0.2700 0.0000 C 0 0 0 0 0 0 -4.6600 -1.1900 0.0000 C 0 0 0 0 0 0 -3.8600 -1.6400 0.0000 C 0 0 0 0 0 0 -0.5700 -1.6700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 16 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 13 14 1 0 13 21 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (8478) ST083801 > (8478) C17H19NO3 > (8478) 285.342803955078 > (8478) > (8478) 106 > (8478) F > (8478) 11 > (8478) MyriaScreenII > (8478) http://myriascreen.com/ > (8478) c1(C(Nc2ccc(cc2)OC)=O)c(oc2c1CCCC2)C > (8478) N-(4-methoxyphenyl)(2-methyl(4,5,6,7-tetrahydrobenzo[1,2-b]furan-3-yl))carboxa mide > (8478) 4 > (8478) 4 > (8478) 1 > (8478) -4.48642492294312 > (8478) 4.22656154632568 > (8478) 3 > (8478) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -3.8100 -0.7400 0.0000 C 0 0 0 0 0 0 -2.8400 -0.7600 0.0000 C 0 0 0 0 0 0 -1.8000 -0.7600 0.0000 C 0 0 0 0 0 0 -1.3200 0.0800 0.0000 C 0 0 0 0 0 0 -0.3700 0.0800 0.0000 C 0 0 0 0 0 0 0.1400 -0.7600 0.0000 C 0 0 0 0 0 0 1.1800 -0.7600 0.0000 C 0 0 0 0 0 0 1.6900 -1.6000 0.0000 N 0 0 0 0 0 0 2.7700 -1.6000 0.0000 C 0 0 0 0 0 0 3.2400 -0.7600 0.0000 C 0 0 0 0 0 0 4.1900 -0.7600 0.0000 C 0 0 0 0 0 0 4.7400 0.1100 0.0000 C 0 0 0 0 0 0 4.2100 0.9800 0.0000 C 0 0 0 0 0 0 3.2000 0.9800 0.0000 C 0 0 0 0 0 0 2.7200 0.1300 0.0000 C 0 0 0 0 0 0 4.7200 1.8200 0.0000 O 0 0 0 0 0 0 5.7800 1.8200 0.0000 C 0 0 0 0 0 0 1.6700 0.1500 0.0000 O 0 0 0 0 0 0 -0.3300 -1.6000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.6000 0.0000 C 0 0 0 0 0 0 -4.7900 -0.7400 0.0000 C 0 0 0 0 0 0 -5.7800 -0.7400 0.0000 O 0 0 0 0 0 0 -4.7900 0.2400 0.0000 C 0 0 0 0 0 0 -4.7900 -1.8200 0.0000 C 0 0 0 0 0 0 1 2 3 0 1 21 1 0 2 3 1 0 3 4 1 0 3 20 2 0 4 5 2 0 5 6 1 0 6 7 1 0 6 19 2 0 7 8 1 0 7 18 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 19 20 1 0 21 22 1 0 21 23 1 0 21 24 1 0 M END > (8479) ST083807 > (8479) C20H21NO3 > (8479) 323.391693115234 > (8479) > (8479) 106 > (8479) G > (8479) 11 > (8479) MyriaScreenII > (8479) http://myriascreen.com/ > (8479) C(#Cc1ccc(C(NCc2ccc(cc2)OC)=O)cc1)C(O)(C)C > (8479) [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-N-[(4-methoxyphenyl)methyl]carboxamid e > (8479) 4 > (8479) 4 > (8479) 2 > (8479) -4.57525491714478 > (8479) 3.96402668952942 > (8479) 3 > (8479) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 0.0700 1.2200 0.0000 C 0 0 0 0 0 0 -0.7600 0.7400 0.0000 C 0 0 0 0 0 0 -0.7600 -0.2200 0.0000 C 0 0 0 0 0 0 -1.5900 -0.7000 0.0000 N 0 0 0 0 0 0 -2.4300 -0.2200 0.0000 C 0 0 0 0 0 0 -2.4300 0.7400 0.0000 N 0 0 0 0 0 0 -1.5900 1.2200 0.0000 C 0 0 0 0 0 0 -1.5900 2.1800 0.0000 O 0 0 0 0 0 0 -3.2600 -0.7000 0.0000 O 0 0 0 0 0 0 -1.5900 -1.6600 0.0000 C 0 0 0 0 0 0 -2.4300 -2.1400 0.0000 C 0 0 0 0 0 0 -2.4300 -3.1100 0.0000 C 0 0 0 0 0 0 -1.5900 -3.5800 0.0000 C 0 0 0 0 0 0 -0.7600 -3.1100 0.0000 C 0 0 0 0 0 0 -0.7600 -2.1400 0.0000 C 0 0 0 0 0 0 0.0700 -0.7000 0.0000 N 0 0 0 0 0 0 0.9000 -0.2200 0.0000 C 0 0 0 0 0 0 0.9000 0.7400 0.0000 N 0 0 0 0 0 0 1.7300 -0.7000 0.0000 C 0 0 0 0 0 0 1.8300 -1.6500 0.0000 S 0 0 0 0 0 0 2.7800 -1.8500 0.0000 C 0 0 0 0 0 0 3.2600 -1.0200 0.0000 C 0 0 0 0 0 0 2.6100 -0.3100 0.0000 C 0 0 0 0 0 0 -0.7400 2.6200 0.0000 C 0 0 0 0 0 0 -0.2600 3.4500 0.0000 F 0 0 0 0 0 0 -1.7000 2.6200 0.0000 F 0 0 0 0 0 0 -0.7400 3.5800 0.0000 F 0 0 0 0 0 0 0.8400 2.6500 0.0000 C 0 0 0 0 0 0 1.8000 2.6700 0.0000 F 0 0 0 0 0 0 1.6600 3.1400 0.0000 F 0 0 0 0 0 0 0.3300 3.4600 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 24 1 0 1 28 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 10 1 0 5 6 1 0 5 9 2 0 6 7 1 0 7 8 2 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 22 23 1 0 24 25 1 0 24 26 1 0 24 27 1 0 28 29 1 0 28 30 1 0 28 31 1 0 M END > (8480) ST083877 > (8480) C18H10F6N4O2S > (8480) 460.359588623047 > (8480) > (8480) 106 > (8480) H > (8480) 11 > (8480) MyriaScreenII > (8480) http://myriascreen.com/ > (8480) C1(c2c(n(c3ccccc3)c([nH]c2=O)=O)NC(=N1)c1sccc1)(C(F)(F)F)C(F)(F)F > (8480) 5,5-bis(trifluoromethyl)-1-phenyl-7-(2-thienyl)-1,3,5,8-tetrahydropyrimidino[4 ,5-d]pyrimidine-2,4-dione > (8480) 6 > (8480) 4 > (8480) 1 > (8480) -4.63181829452515 > (8480) 3.67728686332703 > (8480) 2 > (8480) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 N 0 0 0 0 0 0 1.6900 1.7000 0.0000 C 0 0 0 0 0 0 1.6900 2.6800 0.0000 C 0 0 0 0 0 0 0.8400 3.1600 0.0000 O 0 0 0 0 0 0 0.0000 2.6800 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 2.5300 0.2400 0.0000 C 0 0 0 0 0 0 3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 0.8400 -2.6800 0.0000 C 0 0 0 0 0 0 0.0000 -3.1600 0.0000 N 0 0 0 0 0 0 -0.8400 -1.7000 0.0000 N 0 0 0 0 0 0 -1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 0.2400 0.0000 C 0 0 0 0 0 0 -3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3700 -1.2200 0.0000 C 0 0 0 0 0 0 -2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 20 1 0 2 3 1 0 2 18 2 0 3 4 2 0 3 16 1 0 4 5 1 0 4 15 1 0 5 6 2 0 5 13 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 2 0 16 17 3 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (8481) R828777 > (8481) C19H18N4O > (8481) 318.378265380859 > (8481) > (8481) 107 > (8481) A > (8481) 2 > (8481) MyriaScreenII > (8481) http://myriascreen.com/ > (8481) n12c(c(c(c(c1N1CCOCC1)C=C)C)C#N)nc1c2cccc1 > (8481) 2-methyl-4-morpholin-4-yl-3-vinyl-5-hydropyridino[1,2-a]benzimidazolecarbonitr ile > (8481) 5 > (8481) 4 > (8481) 1 > (8481) -4.87675857543945 > (8481) 4.16621017456055 > (8481) 1 > (8481) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 0.0000 1.8600 0.0000 C 0 0 0 0 0 0 0.0000 0.9300 0.0000 C 0 0 0 0 0 0 0.8100 0.4700 0.0000 S 0 0 0 0 0 0 1.6100 0.9300 0.0000 C 0 0 0 0 0 0 1.6100 1.8600 0.0000 N 0 0 0 0 0 0 2.4200 2.3300 0.0000 C 0 0 0 0 0 0 3.2300 1.8600 0.0000 C 0 0 0 0 0 0 4.0300 2.3300 0.0000 C 0 0 0 0 0 0 4.8400 0.9300 0.0000 C 0 0 0 0 0 0 4.0300 0.4700 0.0000 C 0 0 0 0 0 0 3.2300 0.9300 0.0000 O 0 0 0 0 0 0 2.4200 0.4700 0.0000 S 0 0 0 0 0 0 -0.8100 0.4700 0.0000 C 0 0 0 0 0 0 -2.4200 0.4700 0.0000 C 0 0 0 0 0 0 -2.4200 -0.4700 0.0000 C 0 0 0 0 0 0 -1.6100 -0.9300 0.0000 N 0 0 0 0 0 0 -0.8100 -0.4700 0.0000 C 0 0 0 0 0 0 0.0000 -0.9300 0.0000 O 0 0 0 0 0 0 -1.6100 -1.8600 0.0000 C 0 0 0 0 0 0 -0.8100 -2.3300 0.0000 C 0 0 0 0 0 0 0.0000 -1.8600 0.0000 C 0 0 0 0 0 0 -3.2300 -0.9300 0.0000 C 0 0 0 0 0 0 -4.0300 -0.4700 0.0000 C 0 0 0 0 0 0 -4.0300 0.4700 0.0000 C 0 0 0 0 0 0 -3.2300 0.9300 0.0000 C 0 0 0 0 0 0 -4.8400 0.9300 0.0000 Br 0 0 0 0 0 0 -0.8100 2.3300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 27 2 0 2 3 1 0 2 13 2 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 10 11 1 0 13 14 1 0 13 17 1 0 14 15 2 0 14 25 1 0 15 16 1 0 15 22 1 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 20 21 2 0 22 23 2 0 23 24 1 0 24 25 2 0 24 26 1 0 M END > (8482) R830283 > (8482) C19H13BrN2O3S2 > (8482) 461.359893798828 > (8482) > (8482) 107 > (8482) B > (8482) 2 > (8482) MyriaScreenII > (8482) http://myriascreen.com/ > (8482) C1(/C(SC(N1Cc1ccco1)=S)=C1\C(N(c2c1cc(cc2)Br)CC=C)=O)=O > (8482) 5-(5-bromo-2-oxo-1-prop-2-enylbenzo[d]azolin-3-ylidene)-3-(2-furylmethyl)-2-th ioxo-1,3-thiazolidin-4-one > (8482) 5 > (8482) 4 > (8482) 4 > (8482) -5.16857862472534 > (8482) 4.3583927154541 > (8482) 3 > (8482) 0 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 -1.2500 1.9300 0.0000 C 0 0 0 0 0 0 -1.2500 0.9600 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 0.9600 0.0000 C 0 0 0 0 0 0 0.4200 1.9300 0.0000 C 0 0 0 0 0 0 1.2500 2.4100 0.0000 C 0 0 0 0 0 0 2.0800 1.9300 0.0000 S 0 0 0 0 0 0 2.9200 2.4100 0.0000 C 0 0 0 0 0 0 2.9200 3.3700 0.0000 N 0 0 0 0 0 0 1.2500 3.3700 0.0000 C 0 0 0 0 0 0 0.4200 3.8500 0.0000 O 0 0 0 0 0 0 3.7500 1.9300 0.0000 N 0 0 0 0 0 0 3.7500 0.9600 0.0000 C 0 0 0 0 0 0 4.5900 0.4800 0.0000 C 0 0 0 0 0 0 5.4200 0.9600 0.0000 O 0 0 0 0 0 0 5.4200 1.9300 0.0000 C 0 0 0 0 0 0 4.5900 2.4100 0.0000 C 0 0 0 0 0 0 1.2500 0.4800 0.0000 O 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 -0.4800 0.0000 O 0 0 0 0 0 0 -1.2500 -1.9300 0.0000 N 0 0 0 0 0 0 -2.0800 -2.4100 0.0000 C 0 0 0 0 0 0 -2.9200 -1.9300 0.0000 C 0 0 0 0 0 0 -3.7500 -2.4100 0.0000 C 0 0 0 0 0 0 -3.7500 -3.3700 0.0000 C 0 0 0 0 0 0 -2.9200 -3.8500 0.0000 C 0 0 0 0 0 0 -2.0800 -3.3700 0.0000 C 0 0 0 0 0 0 -4.5900 -3.8500 0.0000 O 0 0 0 0 0 0 -5.4200 -3.3700 0.0000 C 0 0 0 0 0 0 -2.0800 0.4800 0.0000 C 0 0 0 0 0 0 -2.9200 0.9600 0.0000 C 0 0 0 0 0 0 -2.9200 1.9300 0.0000 C 0 0 0 0 0 0 -2.0800 2.4100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 34 1 0 2 3 1 0 2 31 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 29 1 0 27 28 2 0 29 30 1 0 31 32 2 0 32 33 1 0 33 34 2 0 M END > (8483) R833622 > (8483) C24H22N4O5S > (8483) 478.528625488281 > (8483) > (8483) 107 > (8483) C > (8483) 2 > (8483) MyriaScreenII > (8483) http://myriascreen.com/ > (8483) c1/2c(N(C(C2=C2\SC(=NC2=O)N2CCOCC2)=O)CC(=O)Nc2ccc(cc2)OC)cccc1 > (8483) N-(4-methoxyphenyl)-2-[3-(2-morpholin-4-yl-4-oxo(1,3-thiazolin-5-ylidene))-2-o xobenzo[d]azolinyl]acetamide > (8483) 9 > (8483) 4 > (8483) 2 > (8483) -5.25020933151245 > (8483) 3.85709595680237 > (8483) 5 > (8483) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.0600 0.4800 0.0000 C 0 0 0 0 0 0 -2.0600 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2400 -0.9500 0.0000 N 0 0 0 0 0 0 -0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4100 0.4800 0.0000 C 0 0 0 0 0 0 0.4100 0.9500 0.0000 C 0 0 0 0 0 0 1.2400 0.4800 0.0000 S 0 0 0 0 0 0 2.0600 0.9500 0.0000 C 0 0 0 0 0 0 2.0600 1.9000 0.0000 N 0 0 0 0 0 0 0.4100 1.9000 0.0000 C 0 0 0 0 0 0 -0.4100 2.3800 0.0000 O 0 0 0 0 0 0 2.8900 0.4800 0.0000 N 0 0 0 0 0 0 2.8900 -0.4800 0.0000 C 0 0 0 0 0 0 3.7100 -0.9500 0.0000 C 0 0 0 0 0 0 4.5300 -0.4800 0.0000 O 0 0 0 0 0 0 4.5300 0.4800 0.0000 C 0 0 0 0 0 0 3.7100 0.9500 0.0000 C 0 0 0 0 0 0 0.4100 -0.9500 0.0000 O 0 0 0 0 0 0 -1.2400 -1.9000 0.0000 C 0 0 0 0 0 0 -0.4100 -2.3800 0.0000 C 0 0 0 0 0 0 0.4100 -1.9000 0.0000 C 0 0 0 0 0 0 -2.8900 -0.9500 0.0000 C 0 0 0 0 0 0 -3.7100 -0.4800 0.0000 C 0 0 0 0 0 0 -3.7100 0.4800 0.0000 C 0 0 0 0 0 0 -2.8900 0.9500 0.0000 C 0 0 0 0 0 0 -4.5300 0.9500 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 1 0 20 21 2 0 22 23 2 0 23 24 1 0 24 25 2 0 24 26 1 0 M END > (8484) R833819 > (8484) C18H16BrN3O3S > (8484) 434.313446044922 > (8484) > (8484) 107 > (8484) D > (8484) 2 > (8484) MyriaScreenII > (8484) http://myriascreen.com/ > (8484) c1/2c(N(C(C2=C2\SC(=NC2=O)N2CCOCC2)=O)CC=C)ccc(c1)Br > (8484) 5-(5-bromo-2-oxo-1-prop-2-enylbenzo[d]azolin-3-ylidene)-2-morpholin-4-yl-1,3-t hiazolin-4-one > (8484) 6 > (8484) 4 > (8484) 2 > (8484) -5.15005493164063 > (8484) 4.68103408813477 > (8484) 3 > (8484) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 31 0 0 0 0 0 0 0 0999 V2000 -2.8300 2.5700 0.0000 C 0 0 0 0 0 0 -2.8300 1.6300 0.0000 C 0 0 0 0 0 0 -2.0200 1.1700 0.0000 N 0 0 0 0 0 0 -1.2100 1.6300 0.0000 C 0 0 0 0 0 0 -1.2100 2.5700 0.0000 N 0 0 0 0 0 0 -0.4000 1.1700 0.0000 S 0 0 0 0 0 0 -0.4000 0.2300 0.0000 C 0 0 0 0 0 0 -1.2100 -0.2300 0.0000 C 0 0 0 0 0 0 -1.2100 -1.1700 0.0000 O 0 0 0 0 0 0 0.4000 -0.2300 0.0000 C 0 0 0 0 0 0 0.4000 -1.1700 0.0000 C 0 0 0 0 0 0 1.2100 -1.6300 0.0000 N 0 0 0 0 0 0 2.0200 -1.1700 0.0000 C 0 0 0 0 0 0 2.0200 -0.2300 0.0000 C 0 0 0 0 0 0 2.8300 0.2300 0.0000 C 0 0 0 0 0 0 3.6400 -0.2300 0.0000 C 0 0 0 0 0 0 3.6400 -1.1700 0.0000 C 0 0 0 0 0 0 2.8300 -1.6300 0.0000 C 0 0 0 0 0 0 4.4500 0.2300 0.0000 Br 0 0 0 0 0 0 1.2100 -2.5700 0.0000 C 0 0 0 0 0 0 0.4000 -3.0400 0.0000 C 0 0 0 0 0 0 -0.4000 -2.5700 0.0000 C 0 0 0 0 0 0 -0.4000 -1.6300 0.0000 O 0 0 0 0 0 0 -3.6400 1.1700 0.0000 C 0 0 0 0 0 0 -4.4500 1.6300 0.0000 C 0 0 0 0 0 0 -4.4500 2.5700 0.0000 C 0 0 0 0 0 0 -3.6400 3.0400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 10 2 0 8 9 2 0 10 11 1 0 10 14 1 0 11 12 1 0 11 23 2 0 12 13 1 0 12 20 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 20 21 1 0 21 22 2 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (8485) R833827 > (8485) C20H12BrN3O2S > (8485) 438.304290771484 > (8485) > (8485) 107 > (8485) E > (8485) 2 > (8485) MyriaScreenII > (8485) http://myriascreen.com/ > (8485) c12c(n3c(n2)sc(/c3=O)=C2/C(N(c3c2cc(cc3)Br)CC=C)=O)cccc1 > (8485) 2-(5-bromo-2-oxo-1-prop-2-enylbenzo[d]azolin-3-ylidene)-1,3-thiazolidino[3,2-a ]benzimidazol-3-one > (8485) 5 > (8485) 4 > (8485) 2 > (8485) -5.29730653762817 > (8485) 4.84464025497437 > (8485) 2 > (8485) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.2700 0.3700 0.0000 C 0 0 0 0 0 0 -1.2700 -0.5900 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0700 0.0000 N 0 0 0 0 0 0 0.4000 -0.5900 0.0000 C 0 0 0 0 0 0 0.4000 0.3700 0.0000 N 0 0 0 0 0 0 0.8800 1.2000 0.0000 C 0 0 0 0 0 0 1.8400 1.2000 0.0000 C 0 0 0 0 0 0 2.3300 2.0400 0.0000 O 0 0 0 0 0 0 3.2900 2.0400 0.0000 C 0 0 0 0 0 0 3.7700 1.2000 0.0000 C 0 0 0 0 0 0 1.2300 -1.0700 0.0000 Br 0 0 0 0 0 0 -2.1000 -1.0700 0.0000 N 0 0 0 0 0 0 -2.9400 -0.5900 0.0000 C 0 0 0 0 0 0 -2.9400 0.3700 0.0000 N 0 0 0 0 0 0 -2.1000 0.8500 0.0000 C 0 0 0 0 0 0 -2.1000 1.8100 0.0000 O 0 0 0 0 0 0 -3.7700 -1.0700 0.0000 O 0 0 0 0 0 0 -2.1000 -2.0400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 12 13 1 0 12 18 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 M END > (8486) R836869 > (8486) C10H13BrN4O3 > (8486) 317.142395019531 > (8486) > (8486) 107 > (8486) F > (8486) 2 > (8486) MyriaScreenII > (8486) http://myriascreen.com/ > (8486) c12c(nc(n2CCOCC)Br)n(c([nH]c1=O)=O)C > (8486) 8-bromo-7-(2-ethoxyethyl)-3-methyl-1,3,7-trihydropurine-2,6-dione > (8486) 7 > (8486) 4 > (8486) 4 > (8486) -3.1085376739502 > (8486) 3.48633527755737E-02 > (8486) 3 > (8486) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.2400 0.6000 0.0000 C 0 0 0 0 0 0 -1.2400 -0.3400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.8200 0.0000 N 0 0 0 0 0 0 0.3900 -0.3400 0.0000 C 0 0 0 0 0 0 0.3900 0.6000 0.0000 N 0 0 0 0 0 0 0.8600 1.4100 0.0000 C 0 0 0 0 0 0 1.8000 1.4100 0.0000 C 0 0 0 0 0 0 2.2800 2.2300 0.0000 O 0 0 0 0 0 0 3.2200 2.2300 0.0000 C 0 0 0 0 0 0 3.6900 1.4100 0.0000 C 0 0 0 0 0 0 1.2100 -0.8200 0.0000 N 0 0 0 0 0 0 1.2100 -1.7600 0.0000 C 0 0 0 0 0 0 2.0200 -2.2300 0.0000 C 0 0 0 0 0 0 2.8400 -0.8200 0.0000 C 0 0 0 0 0 0 2.0200 -0.3400 0.0000 C 0 0 0 0 0 0 -2.0600 -0.8200 0.0000 N 0 0 0 0 0 0 -2.8700 -0.3400 0.0000 C 0 0 0 0 0 0 -2.8700 0.6000 0.0000 N 0 0 0 0 0 0 -2.0600 1.0700 0.0000 C 0 0 0 0 0 0 -2.0600 2.0100 0.0000 O 0 0 0 0 0 0 -3.6900 -0.8200 0.0000 O 0 0 0 0 0 0 -2.0600 -1.7600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 22 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 M END > (8487) R836877 > (8487) C14H21N5O3 > (8487) 307.352630615234 > (8487) > (8487) 107 > (8487) G > (8487) 2 > (8487) MyriaScreenII > (8487) http://myriascreen.com/ > (8487) c12c(nc(n2CCOCC)N2CCCC2)n(c([nH]c1=O)=O)C > (8487) 7-(2-ethoxyethyl)-3-methyl-8-pyrrolidinyl-1,3,7-trihydropurine-2,6-dione > (8487) 8 > (8487) 4 > (8487) 4 > (8487) -3.46285700798035 > (8487) 0.312569618225098 > (8487) 3 > (8487) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.6800 1.1000 0.0000 C 0 0 0 0 0 0 -1.6800 0.1300 0.0000 C 0 0 0 0 0 0 -0.8400 -0.3600 0.0000 N 0 0 0 0 0 0 0.0000 0.1300 0.0000 C 0 0 0 0 0 0 0.0000 1.1000 0.0000 N 0 0 0 0 0 0 0.4900 1.9500 0.0000 C 0 0 0 0 0 0 1.4600 1.9500 0.0000 C 0 0 0 0 0 0 1.9500 2.7900 0.0000 C 0 0 0 0 0 0 0.8400 -0.3600 0.0000 N 0 0 0 0 0 0 1.6800 0.1300 0.0000 C 0 0 0 0 0 0 2.5300 -0.3600 0.0000 C 0 0 0 0 0 0 2.5300 -1.3300 0.0000 C 0 0 0 0 0 0 1.6800 -1.8100 0.0000 C 0 0 0 0 0 0 0.8400 -1.3300 0.0000 C 0 0 0 0 0 0 3.3700 -1.8100 0.0000 C 0 0 0 0 0 0 4.2100 -1.3300 0.0000 O 0 0 0 0 0 0 3.3700 -2.7900 0.0000 N 0 0 0 0 0 0 -2.5300 -0.3600 0.0000 N 0 0 0 0 0 0 -3.3700 0.1300 0.0000 C 0 0 0 0 0 0 -3.3700 1.1000 0.0000 N 0 0 0 0 0 0 -2.5300 1.5900 0.0000 C 0 0 0 0 0 0 -2.5300 2.5600 0.0000 O 0 0 0 0 0 0 -4.2100 -0.3600 0.0000 O 0 0 0 0 0 0 -2.5300 -1.3300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 2 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 2 0 15 17 1 0 18 19 1 0 18 24 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 M END > (8488) R837342 > (8488) C15H20N6O3 > (8488) 332.362426757813 > (8488) > (8488) 107 > (8488) H > (8488) 2 > (8488) MyriaScreenII > (8488) http://myriascreen.com/ > (8488) c12c(nc(n2CC=C)N2CCC(CC2)C(=O)N)n(c([nH]c1=O)=O)C > (8488) 1-(3-methyl-2,6-dioxo-7-prop-2-enyl-1,3,7-trihydropurin-8-yl)piperidine-4-carb oxamide > (8488) 9 > (8488) 4 > (8488) 3 > (8488) -3.12661361694336 > (8488) -0.562004923820496 > (8488) 3 > (8488) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 1.2500 -0.9600 0.0000 N 0 0 0 0 0 0 2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 2.9100 -0.9600 0.0000 C 0 0 0 0 0 0 3.7400 -0.4800 0.0000 O 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 N 0 0 0 0 0 0 -2.9100 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9100 0.4800 0.0000 N 0 0 0 0 0 0 -2.0800 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 1.9200 0.0000 O 0 0 0 0 0 0 -3.7400 -0.9600 0.0000 O 0 0 0 0 0 0 -2.0800 -1.9200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 2 0 M END > (8489) R837385 > (8489) C8H11N5O3 > (8489) 225.207244873047 > (8489) > (8489) 107 > (8489) A > (8489) 3 > (8489) MyriaScreenII > (8489) http://myriascreen.com/ > (8489) c12c(nc([nH]2)NCCO)n(c([nH]c1=O)=O)C > (8489) 8-[(2-hydroxyethyl)amino]-3-methyl-1,3,7-trihydropurine-2,6-dione > (8489) 8 > (8489) 4 > (8489) 3 > (8489) -1.886834025383 > (8489) -2.49757432937622 > (8489) 3 > (8489) 4 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.6900 1.1000 0.0000 C 0 0 0 0 0 0 -1.6900 0.1300 0.0000 C 0 0 0 0 0 0 -0.8400 -0.3600 0.0000 N 0 0 0 0 0 0 0.0000 0.1300 0.0000 C 0 0 0 0 0 0 0.0000 1.1000 0.0000 N 0 0 0 0 0 0 0.4900 1.9500 0.0000 C 0 0 0 0 0 0 1.4600 1.9500 0.0000 C 0 0 0 0 0 0 1.9500 2.7900 0.0000 C 0 0 0 0 0 0 0.8400 -0.3600 0.0000 N 0 0 0 0 0 0 1.6900 0.1300 0.0000 C 0 0 0 0 0 0 2.5300 -0.3600 0.0000 C 0 0 0 0 0 0 2.5300 -1.3300 0.0000 C 0 0 0 0 0 0 1.6900 -1.8200 0.0000 C 0 0 0 0 0 0 0.8400 -1.3300 0.0000 C 0 0 0 0 0 0 3.3700 -1.8200 0.0000 C 0 0 0 0 0 0 4.2200 -1.3300 0.0000 N 0 0 0 0 0 0 3.3700 -2.7900 0.0000 O 0 0 0 0 0 0 -2.5300 -0.3600 0.0000 N 0 0 0 0 0 0 -3.3700 0.1300 0.0000 C 0 0 0 0 0 0 -3.3700 1.1000 0.0000 N 0 0 0 0 0 0 -2.5300 1.5900 0.0000 C 0 0 0 0 0 0 -2.5300 2.5600 0.0000 O 0 0 0 0 0 0 -4.2200 1.5900 0.0000 C 0 0 0 0 0 0 -4.2200 -0.3600 0.0000 O 0 0 0 0 0 0 -2.5300 -1.3300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 2 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 1 0 15 17 2 0 18 19 1 0 18 25 1 0 19 20 1 0 19 24 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (8490) R837415 > (8490) C16H22N6O3 > (8490) 346.389312744141 > (8490) > (8490) 107 > (8490) B > (8490) 3 > (8490) MyriaScreenII > (8490) http://myriascreen.com/ > (8490) c12c(nc(n2CC=C)N2CCC(CC2)C(N)=O)n(c(n(c1=O)C)=O)C > (8490) 1-(1,3-dimethyl-2,6-dioxo-7-prop-2-enyl-1,3,7-trihydropurin-8-yl)piperidine-4- carboxamide > (8490) 9 > (8490) 4 > (8490) 3 > (8490) -3.46923661231995 > (8490) 3.37624177336693E-02 > (8490) 3 > (8490) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.1000 0.3700 0.0000 C 0 0 0 0 0 0 -2.1000 -0.6000 0.0000 C 0 0 0 0 0 0 -1.2600 -1.0800 0.0000 N 0 0 0 0 0 0 -0.4200 -0.6000 0.0000 C 0 0 0 0 0 0 -0.4200 0.3700 0.0000 N 0 0 0 0 0 0 0.0600 1.2100 0.0000 C 0 0 0 0 0 0 1.0300 1.2100 0.0000 C 0 0 0 0 0 0 1.5200 0.3700 0.0000 C 0 0 0 0 0 0 1.5200 2.0500 0.0000 C 0 0 0 0 0 0 0.4200 -1.0800 0.0000 S 0 0 0 0 0 0 0.4200 -2.0500 0.0000 C 0 0 0 0 0 0 1.2600 -2.5400 0.0000 C 0 0 0 0 0 0 1.2600 -3.5000 0.0000 O 0 0 0 0 0 0 2.1000 -3.9900 0.0000 C 0 0 0 0 0 0 2.1000 -4.9600 0.0000 C 0 0 0 0 0 0 -2.9400 -1.0800 0.0000 N 0 0 0 0 0 0 -3.7800 -0.6000 0.0000 C 0 0 0 0 0 0 -3.7800 0.3700 0.0000 N 0 0 0 0 0 0 -2.9400 0.8600 0.0000 C 0 0 0 0 0 0 -2.9400 1.8300 0.0000 O 0 0 0 0 0 0 -4.6200 -1.0800 0.0000 O 0 0 0 0 0 0 -2.9400 -2.0500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 22 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 M END > (8491) R837520 > (8491) C14H20N4O3S > (8491) 324.403961181641 > (8491) > (8491) 107 > (8491) C > (8491) 3 > (8491) MyriaScreenII > (8491) http://myriascreen.com/ > (8491) c12c(nc(n2CC(C)=C)SCCOCC)n(c([nH]c1=O)=O)C > (8491) 8-(2-ethoxyethylthio)-3-methyl-7-(2-methylprop-2-enyl)-1,3,7-trihydropurine-2, 6-dione > (8491) 7 > (8491) 4 > (8491) 7 > (8491) -3.9053201675415 > (8491) 1.62438476085663 > (8491) 3 > (8491) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.6900 0.2000 0.0000 C 0 0 0 0 0 0 -1.6900 -0.7800 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2600 0.0000 N 0 0 0 0 0 0 0.0000 -0.7800 0.0000 C 0 0 0 0 0 0 0.0000 0.2000 0.0000 N 0 0 0 0 0 0 0.4900 1.0400 0.0000 C 0 0 0 0 0 0 1.4600 1.0400 0.0000 C 0 0 0 0 0 0 1.9500 1.8800 0.0000 C 0 0 0 0 0 0 2.9200 1.8800 0.0000 C 0 0 0 0 0 0 1.4600 2.7300 0.0000 C 0 0 0 0 0 0 0.8400 -1.2600 0.0000 N 0 0 0 0 0 0 0.8400 -2.2400 0.0000 C 0 0 0 0 0 0 1.6900 -2.7300 0.0000 C 0 0 0 0 0 0 2.5300 -2.2400 0.0000 N 0 0 0 0 0 0 2.5300 -1.2600 0.0000 C 0 0 0 0 0 0 1.6900 -0.7800 0.0000 C 0 0 0 0 0 0 3.3700 -2.7300 0.0000 C 0 0 0 0 0 0 4.2200 -2.2400 0.0000 C 0 0 0 0 0 0 -2.5300 -1.2600 0.0000 N 0 0 0 0 0 0 -3.3700 -0.7800 0.0000 C 0 0 0 0 0 0 -3.3700 0.2000 0.0000 N 0 0 0 0 0 0 -2.5300 0.6800 0.0000 C 0 0 0 0 0 0 -2.5300 1.6600 0.0000 O 0 0 0 0 0 0 -4.2200 -1.2600 0.0000 O 0 0 0 0 0 0 -2.5300 -2.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 19 20 1 0 19 25 1 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 2 0 M END > (8492) R837628 > (8492) C17H28N6O2 > (8492) 348.448547363281 > (8492) > (8492) 107 > (8492) D > (8492) 3 > (8492) MyriaScreenII > (8492) http://myriascreen.com/ > (8492) c12c(nc(n2CCC(C)C)N2CCN(CC2)CC)n(c([nH]c1=O)=O)C > (8492) 8-(4-ethylpiperazinyl)-3-methyl-7-(3-methylbutyl)-1,3,7-trihydropurine-2,6-dio ne > (8492) 8 > (8492) 4 > (8492) 3 > (8492) -4.12847518920898 > (8492) 1.61415886878967 > (8492) 2 > (8492) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -1.6700 0.3700 0.0000 C 0 0 0 0 0 0 -1.6700 -0.6000 0.0000 C 0 0 0 0 0 0 -0.8400 -1.0800 0.0000 N 0 0 0 0 0 0 0.0000 -0.6000 0.0000 C 0 0 0 0 0 0 0.0000 0.3700 0.0000 N 0 0 0 0 0 0 0.4800 1.2100 0.0000 C 0 0 0 0 0 0 1.4500 1.2100 0.0000 C 0 0 0 0 0 0 1.9300 2.0400 0.0000 C 0 0 0 0 0 0 0.8400 -1.0800 0.0000 S 0 0 0 0 0 0 1.6700 -0.6000 0.0000 C 0 0 0 0 0 0 2.5100 -1.0800 0.0000 C 0 0 0 0 0 0 3.3500 -0.6000 0.0000 C 0 0 0 0 0 0 4.1800 -1.0800 0.0000 O 0 0 0 0 0 0 -2.5100 -1.0800 0.0000 N 0 0 0 0 0 0 -3.3500 -0.6000 0.0000 C 0 0 0 0 0 0 -3.3500 0.3700 0.0000 N 0 0 0 0 0 0 -2.5100 0.8500 0.0000 C 0 0 0 0 0 0 -2.5100 1.8200 0.0000 O 0 0 0 0 0 0 -4.1800 -1.0800 0.0000 O 0 0 0 0 0 0 -2.5100 -2.0400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 M END > (8493) R837709 > (8493) C12H16N4O3S > (8493) 296.350189208984 > (8493) > (8493) 107 > (8493) E > (8493) 3 > (8493) MyriaScreenII > (8493) http://myriascreen.com/ > (8493) c12c(nc(n2CC=C)SCCCO)n(c([nH]c1=O)=O)C > (8493) 8-(3-hydroxypropylthio)-3-methyl-7-prop-2-enyl-1,3,7-trihydropurine-2,6-dione > (8493) 7 > (8493) 4 > (8493) 7 > (8493) -3.32852506637573 > (8493) 0.490572363138199 > (8493) 3 > (8493) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.2800 -0.0500 0.0000 C 0 0 0 0 0 0 -1.2800 -1.0200 0.0000 C 0 0 0 0 0 0 -0.4400 -1.5000 0.0000 N 0 0 0 0 0 0 0.4000 -1.0200 0.0000 C 0 0 0 0 0 0 0.4000 -0.0500 0.0000 N 0 0 0 0 0 0 0.8900 0.7900 0.0000 C 0 0 0 0 0 0 1.8600 0.7900 0.0000 C 0 0 0 0 0 0 2.3400 1.6300 0.0000 O 0 0 0 0 0 0 3.3100 1.6300 0.0000 C 0 0 0 0 0 0 3.7900 2.4700 0.0000 C 0 0 0 0 0 0 1.2400 -1.5000 0.0000 S 0 0 0 0 0 0 2.0800 -1.0200 0.0000 C 0 0 0 0 0 0 2.9200 -1.5000 0.0000 C 0 0 0 0 0 0 3.7600 -1.0200 0.0000 O 0 0 0 0 0 0 2.9200 -2.4700 0.0000 N 0 0 0 0 0 0 -2.1200 -1.5000 0.0000 N 0 0 0 0 0 0 -2.9600 -1.0200 0.0000 C 0 0 0 0 0 0 -2.9600 -0.0500 0.0000 N 0 0 0 0 0 0 -2.1200 0.4400 0.0000 C 0 0 0 0 0 0 -2.1200 1.4100 0.0000 O 0 0 0 0 0 0 -3.7900 -1.5000 0.0000 O 0 0 0 0 0 0 -2.1200 -2.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 16 17 1 0 16 22 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 M END > (8494) R837962 > (8494) C12H17N5O4S > (8494) 327.364288330078 > (8494) > (8494) 107 > (8494) F > (8494) 3 > (8494) MyriaScreenII > (8494) http://myriascreen.com/ > (8494) c12c(nc(n2CCOCC)SCC(=O)N)n(c([nH]c1=O)=O)C > (8494) 2-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-1,3,7-trihydropurin-8-ylthio]acetamide > (8494) 9 > (8494) 4 > (8494) 7 > (8494) -2.83928275108337 > (8494) -1.11272180080414 > (8494) 4 > (8494) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -1.2800 1.1000 0.0000 C 0 0 0 0 0 0 -1.2800 0.1300 0.0000 C 0 0 0 0 0 0 -0.4400 -0.3500 0.0000 N 0 0 0 0 0 0 0.4000 0.1300 0.0000 C 0 0 0 0 0 0 0.4000 1.1000 0.0000 N 0 0 0 0 0 0 0.8900 1.9400 0.0000 C 0 0 0 0 0 0 1.8600 1.9400 0.0000 C 0 0 0 0 0 0 2.3400 2.7800 0.0000 O 0 0 0 0 0 0 3.3100 2.7800 0.0000 C 0 0 0 0 0 0 3.8000 1.9400 0.0000 C 0 0 0 0 0 0 1.2400 -0.3500 0.0000 S 0 0 0 0 0 0 1.2400 -1.3300 0.0000 C 0 0 0 0 0 0 0.4000 -1.8100 0.0000 C 0 0 0 0 0 0 2.0800 -1.8100 0.0000 C 0 0 0 0 0 0 2.9200 -1.3300 0.0000 O 0 0 0 0 0 0 2.0800 -2.7800 0.0000 C 0 0 0 0 0 0 -2.1200 -0.3500 0.0000 N 0 0 0 0 0 0 -2.9600 0.1300 0.0000 C 0 0 0 0 0 0 -2.9600 1.1000 0.0000 N 0 0 0 0 0 0 -2.1200 1.5900 0.0000 C 0 0 0 0 0 0 -2.1200 2.5600 0.0000 O 0 0 0 0 0 0 -3.8000 -0.3500 0.0000 O 0 0 0 0 0 0 -2.1200 -1.3300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 17 18 1 0 17 23 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 M END > (8495) R838071 > (8495) C14H20N4O4S > (8495) 340.403350830078 > (8495) > (8495) 107 > (8495) G > (8495) 3 > (8495) MyriaScreenII > (8495) http://myriascreen.com/ > (8495) c12c(nc(n2CCOCC)SC(C)C(=O)C)n(c([nH]c1=O)=O)C > (8495) 7-(2-ethoxyethyl)-3-methyl-8-(1-methyl-2-oxopropylthio)-1,3,7-trihydropurine-2 ,6-dione > (8495) 8 > (8495) 4 > (8495) 7 > (8495) -3.48859405517578 > (8495) 8.85948985815048E-02 > (8495) 4 > (8495) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.2800 1.1000 0.0000 C 0 0 0 0 0 0 -1.2800 0.1300 0.0000 C 0 0 0 0 0 0 -0.4400 -0.3500 0.0000 N 0 0 0 0 0 0 0.4000 0.1300 0.0000 C 0 0 0 0 0 0 0.4000 1.1000 0.0000 N 0 0 0 0 0 0 0.8900 1.9400 0.0000 C 0 0 0 0 0 0 1.8600 1.9400 0.0000 C 0 0 0 0 0 0 2.3400 2.7800 0.0000 O 0 0 0 0 0 0 3.3100 2.7800 0.0000 C 0 0 0 0 0 0 3.7900 1.9400 0.0000 C 0 0 0 0 0 0 1.2400 -0.3500 0.0000 S 0 0 0 0 0 0 1.2400 -1.3200 0.0000 C 0 0 0 0 0 0 2.0800 -1.8100 0.0000 C 0 0 0 0 0 0 2.0800 -2.7800 0.0000 O 0 0 0 0 0 0 2.9200 -1.3200 0.0000 O 0 0 0 0 0 0 -2.1200 -0.3500 0.0000 N 0 0 0 0 0 0 -2.9600 0.1300 0.0000 C 0 0 0 0 0 0 -2.9600 1.1000 0.0000 N 0 0 0 0 0 0 -2.1200 1.5800 0.0000 C 0 0 0 0 0 0 -2.1200 2.5500 0.0000 O 0 0 0 0 0 0 -3.7900 -0.3500 0.0000 O 0 0 0 0 0 0 -2.1200 -1.3200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 16 17 1 0 16 22 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 M END > (8496) R838128 > (8496) C12H16N4O5S > (8496) 328.348999023438 > (8496) > (8496) 107 > (8496) H > (8496) 3 > (8496) MyriaScreenII > (8496) http://myriascreen.com/ > (8496) c12c(nc(n2CCOCC)SCC(=O)O)n(c([nH]c1=O)=O)C > (8496) 2-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-1,3,7-trihydropurin-8-ylthio]acetic ac id > (8496) 9 > (8496) 4 > (8496) 8 > (8496) -2.99531984329224 > (8496) -0.53853565454483 > (8496) 5 > (8496) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.6100 0.0000 C 0 0 0 0 0 0 -0.8400 -0.3500 0.0000 C 0 0 0 0 0 0 0.0000 -0.8400 0.0000 N 0 0 0 0 0 0 0.8400 -0.3500 0.0000 C 0 0 0 0 0 0 0.8400 0.6100 0.0000 N 0 0 0 0 0 0 1.3200 1.4500 0.0000 C 0 0 0 0 0 0 2.2900 1.4500 0.0000 C 0 0 0 0 0 0 2.7700 0.6100 0.0000 C 0 0 0 0 0 0 2.7700 2.2900 0.0000 C 0 0 0 0 0 0 1.6700 -0.8400 0.0000 N 0 0 0 0 0 0 1.6700 -1.8000 0.0000 C 0 0 0 0 0 0 2.5100 -2.2900 0.0000 C 0 0 0 0 0 0 3.3500 -1.8000 0.0000 C 0 0 0 0 0 0 -1.6700 -0.8400 0.0000 N 0 0 0 0 0 0 -2.5100 -0.3500 0.0000 C 0 0 0 0 0 0 -2.5100 0.6100 0.0000 N 0 0 0 0 0 0 -1.6700 1.1000 0.0000 C 0 0 0 0 0 0 -1.6700 2.0600 0.0000 O 0 0 0 0 0 0 -3.3500 -0.8400 0.0000 O 0 0 0 0 0 0 -1.6700 -1.8000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 M END > (8497) R838209 > (8497) C13H19N5O2 > (8497) 277.326354980469 > (8497) > (8497) 107 > (8497) A > (8497) 4 > (8497) MyriaScreenII > (8497) http://myriascreen.com/ > (8497) c12c(nc(n2CC(C)=C)NCCC)n(c([nH]c1=O)=O)C > (8497) 3-methyl-7-(2-methylprop-2-enyl)-8-(propylamino)-1,3,7-trihydropurine-2,6-dion e > (8497) 7 > (8497) 4 > (8497) 4 > (8497) -3.5011613368988 > (8497) 1.14680111408234 > (8497) 2 > (8497) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.1100 0.3700 0.0000 C 0 0 0 0 0 0 -2.1100 -0.6000 0.0000 C 0 0 0 0 0 0 -1.2600 -1.0900 0.0000 N 0 0 0 0 0 0 -0.4200 -0.6000 0.0000 C 0 0 0 0 0 0 -0.4200 0.3700 0.0000 N 0 0 0 0 0 0 0.0700 1.2200 0.0000 C 0 0 0 0 0 0 1.0400 1.2200 0.0000 C 0 0 0 0 0 0 1.5300 2.0600 0.0000 O 0 0 0 0 0 0 2.5000 2.0600 0.0000 C 0 0 0 0 0 0 0.4200 -1.0900 0.0000 S 0 0 0 0 0 0 1.2600 -0.6000 0.0000 C 0 0 0 0 0 0 2.1100 -1.0900 0.0000 C 0 0 0 0 0 0 2.9500 -0.6000 0.0000 N 0 0 0 0 0 0 3.7900 -1.0900 0.0000 C 0 0 0 0 0 0 4.6400 -0.6000 0.0000 C 0 0 0 0 0 0 4.6400 0.3700 0.0000 O 0 0 0 0 0 0 3.7900 0.8600 0.0000 C 0 0 0 0 0 0 2.9500 0.3700 0.0000 C 0 0 0 0 0 0 -2.9500 -1.0900 0.0000 N 0 0 0 0 0 0 -3.7900 -0.6000 0.0000 C 0 0 0 0 0 0 -3.7900 0.3700 0.0000 N 0 0 0 0 0 0 -2.9500 0.8600 0.0000 C 0 0 0 0 0 0 -2.9500 1.8300 0.0000 O 0 0 0 0 0 0 -4.6400 -1.0900 0.0000 O 0 0 0 0 0 0 -2.9500 -2.0600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 25 1 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 2 0 M END > (8498) R838217 > (8498) C15H23N5O4S > (8498) 369.444915771484 > (8498) > (8498) 107 > (8498) B > (8498) 4 > (8498) MyriaScreenII > (8498) http://myriascreen.com/ > (8498) c12c(nc(n2CCOC)SCCN2CCOCC2)n(c([nH]c1=O)=O)C > (8498) 7-(2-methoxyethyl)-3-methyl-8-(2-morpholin-4-ylethylthio)-1,3,7-trihydropurine -2,6-dione > (8498) 9 > (8498) 4 > (8498) 6 > (8498) -3.38610529899597 > (8498) -0.769303262233734 > (8498) 4 > (8498) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 1.2500 -0.9600 0.0000 N 0 0 0 0 0 0 2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 2.9100 -0.9600 0.0000 C 0 0 0 0 0 0 3.7500 -0.4800 0.0000 O 0 0 0 0 0 0 1.2500 -1.9200 0.0000 C 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 N 0 0 0 0 0 0 -2.9100 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9100 0.4800 0.0000 N 0 0 0 0 0 0 -2.0800 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 1.9200 0.0000 O 0 0 0 0 0 0 -3.7500 -0.9600 0.0000 O 0 0 0 0 0 0 -2.0800 -1.9200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 M END > (8499) R838411 > (8499) C9H13N5O3 > (8499) 239.234115600586 > (8499) > (8499) 107 > (8499) C > (8499) 4 > (8499) MyriaScreenII > (8499) http://myriascreen.com/ > (8499) c12c(nc([nH]2)N(CCO)C)n(c([nH]c1=O)=O)C > (8499) 8-[(2-hydroxyethyl)methylamino]-3-methyl-1,3,7-trihydropurine-2,6-dione > (8499) 8 > (8499) 4 > (8499) 3 > (8499) -2.24360108375549 > (8499) -1.9147013425827 > (8499) 3 > (8499) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.4000 -0.9200 0.0000 C 0 0 0 0 0 0 -2.4000 -1.8500 0.0000 C 0 0 0 0 0 0 -1.6000 -2.3100 0.0000 S 0 0 0 0 0 0 -0.8000 -1.8500 0.0000 C 0 0 0 0 0 0 -0.8000 -0.9200 0.0000 C 0 0 0 0 0 0 0.0000 -0.4600 0.0000 C 0 0 0 0 0 0 0.8000 -0.9200 0.0000 N 0 0 0 0 0 0 0.8000 -1.8500 0.0000 C 0 0 0 0 0 0 0.0000 -2.3100 0.0000 N 0 0 0 0 0 0 0.0000 0.4600 0.0000 N 0 0 0 0 0 0 -0.8000 0.9200 0.0000 N 0 0 0 0 0 0 -0.8000 1.8500 0.0000 C 0 0 0 0 0 0 0.8000 1.8500 0.0000 C 0 0 0 0 0 0 0.8000 0.9200 0.0000 C 0 0 0 0 0 0 1.6000 0.4600 0.0000 N 0 0 0 0 0 0 2.4000 0.9200 0.0000 C 0 0 0 0 0 0 3.2000 0.4600 0.0000 N 0 0 0 0 0 0 4.0000 0.9200 0.0000 C 0 0 0 0 0 0 3.2000 -0.4600 0.0000 C 0 0 0 0 0 0 1.6000 2.3100 0.0000 C 0 0 0 0 0 0 2.4000 1.8500 0.0000 N 0 0 0 0 0 0 -3.2000 -2.3100 0.0000 C 0 0 0 0 0 0 -4.0000 -1.8500 0.0000 C 0 0 0 0 0 0 -4.0000 -0.9200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 20 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 1 0 20 21 3 0 22 23 1 0 23 24 1 0 M END > (8500) R850101 > (8500) C16H15N7S > (8500) 337.408294677734 > (8500) > (8500) 107 > (8500) D > (8500) 4 > (8500) MyriaScreenII > (8500) http://myriascreen.com/ > (8500) c12c(sc3c2c(ncn3)n2ncc(c2/N=C (C)C)C#N)CCC1 > (8500) 5-[(1E)-2-(dimethylamino)-1-azavinyl]-1-(5,6,7-trihydrocyclopenta[2,1-b]pyrimi dino[5,6-d]thiophen-4-yl)pyrazole-4-carbonitrile > (8500) 7 > (8500) 4 > (8500) 0 > (8500) -4.45590400695801 > (8500) 2.80167198181152 > (8500) 0 > (8500) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -2.0700 -0.9600 0.0000 N 0 0 0 0 0 0 -2.9000 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9000 0.4800 0.0000 C 0 0 0 0 0 0 -1.2400 0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 C 0 0 0 0 0 0 -0.4100 0.9600 0.0000 C 0 0 0 0 0 0 0.4100 0.4800 0.0000 C 0 0 0 0 0 0 1.2400 0.9600 0.0000 S 0 0 0 0 0 0 2.0700 0.4800 0.0000 C 0 0 0 0 0 0 2.0700 -0.4800 0.0000 N 0 0 0 0 0 0 3.7300 -0.4800 0.0000 N 0 0 0 0 0 0 3.7300 0.4800 0.0000 N 0 0 0 0 0 0 2.9000 0.9600 0.0000 N 0 0 0 0 0 0 2.9000 1.9100 0.0000 C 0 0 0 0 0 0 3.7300 2.3900 0.0000 C 0 0 0 0 0 0 3.7300 3.3500 0.0000 C 0 0 0 0 0 0 2.9000 3.8300 0.0000 C 0 0 0 0 0 0 2.0700 3.3500 0.0000 C 0 0 0 0 0 0 2.0700 2.3900 0.0000 C 0 0 0 0 0 0 -0.4100 1.9100 0.0000 O 0 0 0 0 0 0 -3.7300 -0.9600 0.0000 C 0 0 0 0 0 0 -2.0700 -1.9100 0.0000 C 0 0 0 0 0 0 -2.9000 -2.3900 0.0000 C 0 0 0 0 0 0 -2.9000 -3.3500 0.0000 C 0 0 0 0 0 0 -2.0700 -3.8300 0.0000 C 0 0 0 0 0 0 -1.2400 -3.3500 0.0000 C 0 0 0 0 0 0 -1.2400 -2.3900 0.0000 C 0 0 0 0 0 0 -3.7300 -3.8300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 23 1 0 2 3 2 0 2 22 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 21 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 25 29 1 0 26 27 1 0 27 28 2 0 M END > (8501) R850381 > (8501) C21H18FN5OS > (8501) 407.471435546875 > (8501) > (8501) 107 > (8501) E > (8501) 4 > (8501) MyriaScreenII > (8501) http://myriascreen.com/ > (8501) n1(c(cc(c1C)C(CSc1nnnn1c1ccccc1)=O)C)c1cc(ccc1)F > (8501) 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyl(1,2,3,4-tetraazol-5 -ylthio))ethan-1-one > (8501) 6 > (8501) 4 > (8501) 4 > (8501) -5.49879217147827 > (8501) 5.39789915084839 > (8501) 1 > (8501) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 31 0 0 0 0 0 0 0 0999 V2000 -0.8500 -2.4400 0.0000 S 0 0 0 0 0 0 -1.6900 -1.9500 0.0000 C 0 0 0 0 0 0 -1.6900 -0.9800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9800 0.0000 C 0 0 0 0 0 0 0.0000 -1.9500 0.0000 C 0 0 0 0 0 0 0.8500 -2.4400 0.0000 N 0 0 0 0 0 0 1.6900 -1.9500 0.0000 C 0 0 0 0 0 0 1.6900 -0.9800 0.0000 N 0 0 0 0 0 0 0.8500 -0.4900 0.0000 C 0 0 0 0 0 0 0.8500 0.4900 0.0000 O 0 0 0 0 0 0 1.6900 0.9800 0.0000 C 0 0 0 0 0 0 2.5400 0.4900 0.0000 C 0 0 0 0 0 0 3.3800 0.9800 0.0000 C 0 0 0 0 0 0 3.3800 1.9500 0.0000 C 0 0 0 0 0 0 2.5400 2.4400 0.0000 C 0 0 0 0 0 0 1.6900 1.9500 0.0000 C 0 0 0 0 0 0 4.2300 0.4900 0.0000 C 0 0 0 0 0 0 4.2300 -0.4900 0.0000 C 0 0 0 0 0 0 3.3800 -0.9800 0.0000 C 0 0 0 0 0 0 2.5400 -0.4900 0.0000 N 0 0 0 0 0 0 3.3800 -1.9500 0.0000 C 0 0 0 0 0 0 -2.5400 -0.4900 0.0000 C 0 0 0 0 0 0 -3.3800 -0.9800 0.0000 C 0 0 0 0 0 0 -4.2300 -0.4900 0.0000 C 0 0 0 0 0 0 -4.2300 0.4900 0.0000 C 0 0 0 0 0 0 -3.3800 0.9800 0.0000 C 0 0 0 0 0 0 -2.5400 0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 20 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (8502) R850446 > (8502) C22H15N3OS > (8502) 369.446716308594 > (8502) > (8502) 107 > (8502) F > (8502) 4 > (8502) MyriaScreenII > (8502) http://myriascreen.com/ > (8502) s1cc(c2c1ncnc2Oc1c2c(ccc1)ccc(n2)C)c1ccccc1 > (8502) 4-(2-methyl(8-quinolyloxy))-5-phenylthiopheno[2,3-d]pyrimidine > (8502) 4 > (8502) 4 > (8502) 2 > (8502) -5.49172306060791 > (8502) 5.39769315719604 > (8502) 1 > (8502) 0 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -2.0000 2.6500 0.0000 S 0 0 0 0 0 0 -2.8000 3.1100 0.0000 C 0 0 0 0 0 0 -3.6000 2.6500 0.0000 C 0 0 0 0 0 0 -2.8000 1.2600 0.0000 C 0 0 0 0 0 0 -2.0000 1.7300 0.0000 C 0 0 0 0 0 0 -1.2000 1.2600 0.0000 N 0 0 0 0 0 0 -1.2000 0.3400 0.0000 C 0 0 0 0 0 0 -2.0000 -0.1200 0.0000 N 0 0 0 0 0 0 -2.8000 0.3400 0.0000 C 0 0 0 0 0 0 -3.6000 -0.1200 0.0000 O 0 0 0 0 0 0 -2.0000 -1.0500 0.0000 C 0 0 0 0 0 0 -1.2000 -1.5100 0.0000 C 0 0 0 0 0 0 -1.2000 -2.4400 0.0000 C 0 0 0 0 0 0 -0.4000 -0.1200 0.0000 S 0 0 0 0 0 0 0.4000 0.3400 0.0000 C 0 0 0 0 0 0 1.2000 -0.1200 0.0000 C 0 0 0 0 0 0 1.2000 -1.0500 0.0000 O 0 0 0 0 0 0 2.0000 0.3400 0.0000 N 0 0 0 0 0 0 2.8000 -0.1200 0.0000 C 0 0 0 0 0 0 2.8000 -1.0500 0.0000 C 0 0 0 0 0 0 4.4000 -1.0500 0.0000 C 0 0 0 0 0 0 4.4000 -0.1200 0.0000 C 0 0 0 0 0 0 3.6000 0.3400 0.0000 S 0 0 0 0 0 0 5.2100 0.3400 0.0000 C 0 0 0 0 0 0 6.0100 -0.1200 0.0000 C 0 0 0 0 0 0 6.0100 -1.0500 0.0000 C 0 0 0 0 0 0 2.3400 -1.8500 0.0000 C 0 0 0 0 0 0 1.4200 -1.8500 0.0000 N 0 0 0 0 0 0 2.8000 -2.6500 0.0000 O 0 0 0 0 0 0 -4.4100 4.0400 0.0000 C 0 0 0 0 0 0 -3.6000 4.5000 0.0000 C 0 0 0 0 0 0 -2.8000 4.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 32 1 0 3 4 1 0 3 30 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 19 23 1 0 20 21 1 0 20 27 1 0 21 22 2 0 21 26 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 27 28 1 0 27 29 2 0 30 31 1 0 31 32 1 0 M END > (8503) R850748 > (8503) C22H22N4O3S3 > (8503) 486.639831542969 > (8503) > (8503) 107 > (8503) G > (8503) 4 > (8503) MyriaScreenII > (8503) http://myriascreen.com/ > (8503) s1c2c(c3c1nc(n(c3=O)CC=C)SCC(=O)Nc1c(c3c(s1)CCC3)C(N)=O)CCC2 > (8503) 2-[2-(4-oxo-3-prop-2-enyl-3,5,6,7-tetrahydrocyclopenta[1,2-b]pyrimidino[5,4-d] thiophen-2-ylthio)acetylamino]-4,5,6-trihydrocyclopenta[2,1-b]thiophene-3-carb oxamide > (8503) 7 > (8503) 4 > (8503) 6 > (8503) -5.1749153137207 > (8503) 4.13695240020752 > (8503) 3 > (8503) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 -1.1900 -4.3500 0.0000 S 0 0 0 0 0 0 -1.9800 -3.8900 0.0000 C 0 0 0 0 0 0 -1.9800 -2.9800 0.0000 C 0 0 0 0 0 0 -0.4000 -2.9800 0.0000 C 0 0 0 0 0 0 -0.4000 -3.8900 0.0000 C 0 0 0 0 0 0 0.4000 -4.3500 0.0000 N 0 0 0 0 0 0 1.1900 -3.8900 0.0000 C 0 0 0 0 0 0 1.1900 -2.9800 0.0000 N 0 0 0 0 0 0 0.4000 -2.5200 0.0000 C 0 0 0 0 0 0 0.4000 -1.6000 0.0000 S 0 0 0 0 0 0 1.1900 -1.1500 0.0000 C 0 0 0 0 0 0 1.1900 -0.2300 0.0000 C 0 0 0 0 0 0 1.9800 0.2300 0.0000 N 0 0 0 0 0 0 1.9800 1.1500 0.0000 C 0 0 0 0 0 0 2.7800 1.6000 0.0000 S 0 0 0 0 0 0 2.7800 2.5200 0.0000 C 0 0 0 0 0 0 1.9800 2.9800 0.0000 C 0 0 0 0 0 0 1.1900 1.6000 0.0000 C 0 0 0 0 0 0 0.4000 1.1500 0.0000 C 0 0 0 0 0 0 -0.4000 1.6000 0.0000 N 0 0 0 0 0 0 2.7800 4.3500 0.0000 C 0 0 0 0 0 0 3.5700 3.8900 0.0000 C 0 0 0 0 0 0 3.5700 2.9800 0.0000 C 0 0 0 0 0 0 0.4000 0.2300 0.0000 O 0 0 0 0 0 0 1.9800 -4.3500 0.0000 C 0 0 0 0 0 0 -3.5700 -2.9800 0.0000 C 0 0 0 0 0 0 -3.5700 -3.8900 0.0000 C 0 0 0 0 0 0 -2.7800 -4.3500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 28 1 0 3 4 1 0 3 26 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 25 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 24 2 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 16 23 1 0 17 18 1 0 17 21 1 0 18 19 1 0 19 20 3 0 21 22 1 0 22 23 1 0 26 27 1 0 27 28 1 0 M END > (8504) R850942 > (8504) C20H18N4OS3 > (8504) 426.587280273438 > (8504) > (8504) 107 > (8504) H > (8504) 4 > (8504) MyriaScreenII > (8504) http://myriascreen.com/ > (8504) s1c2c(c3c1nc(nc3SCC(Nc1sc3c(CCC3)c1C#N)=O)C)CCC2 > (8504) N-(3-cyano(4,5,6-trihydrocyclopenta[2,1-d]thiophen-2-yl))-2-(2-methyl(5,6,7-tr ihydrocyclopenta[1,2-b]pyrimidino[5,6-d]thiophen-4-ylthio))acetamide > (8504) 5 > (8504) 4 > (8504) 3 > (8504) -5.49499464035034 > (8504) 5.4037880897522 > (8504) 1 > (8504) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 -1.1900 -4.3600 0.0000 S 0 0 0 0 0 0 -1.9900 -3.9000 0.0000 C 0 0 0 0 0 0 -1.9900 -2.9800 0.0000 C 0 0 0 0 0 0 -0.4000 -2.9900 0.0000 C 0 0 0 0 0 0 -0.4000 -3.9000 0.0000 C 0 0 0 0 0 0 0.4000 -4.3600 0.0000 N 0 0 0 0 0 0 1.1900 -3.9000 0.0000 C 0 0 0 0 0 0 1.1900 -2.9900 0.0000 N 0 0 0 0 0 0 0.4000 -2.5300 0.0000 C 0 0 0 0 0 0 0.4000 -1.6100 0.0000 S 0 0 0 0 0 0 1.1900 -1.1500 0.0000 C 0 0 0 0 0 0 1.1900 -0.2300 0.0000 C 0 0 0 0 0 0 1.9900 0.2300 0.0000 N 0 0 0 0 0 0 1.9900 1.1500 0.0000 C 0 0 0 0 0 0 1.1900 1.6100 0.0000 C 0 0 0 0 0 0 1.9900 2.9800 0.0000 C 0 0 0 0 0 0 2.7800 2.5300 0.0000 C 0 0 0 0 0 0 2.7800 1.6100 0.0000 S 0 0 0 0 0 0 3.5800 2.9800 0.0000 C 0 0 0 0 0 0 3.5800 3.9000 0.0000 C 0 0 0 0 0 0 2.7800 4.3600 0.0000 C 0 0 0 0 0 0 0.4000 2.0700 0.0000 C 0 0 0 0 0 0 -0.4000 1.6100 0.0000 O 0 0 0 0 0 0 0.4000 2.9800 0.0000 N 0 0 0 0 0 0 0.4000 0.2300 0.0000 O 0 0 0 0 0 0 1.9900 -4.3600 0.0000 C 0 0 0 0 0 0 -3.5800 -2.9800 0.0000 C 0 0 0 0 0 0 -3.5800 -3.9000 0.0000 C 0 0 0 0 0 0 -2.7800 -4.3600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 29 1 0 3 4 1 0 3 27 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 26 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 25 2 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 15 22 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 22 23 2 0 22 24 1 0 27 28 1 0 28 29 1 0 M END > (8505) R851051 > (8505) C20H20N4O2S3 > (8505) 444.602569580078 > (8505) > (8505) 107 > (8505) A > (8505) 5 > (8505) MyriaScreenII > (8505) http://myriascreen.com/ > (8505) s1c2c(c3c1nc(nc3SCC(Nc1c(c3c(s1)CCC3)C(=O)N)=O)C)CCC2 > (8505) 2-[2-(2-methyl-5,6,7-trihydrocyclopenta[1,2-b]pyrimidino[5,6-d]thiophen-4-ylth io)acetylamino]-4,5,6-trihydrocyclopenta[1,2-b]thiophene-3-carboxamide > (8505) 6 > (8505) 4 > (8505) 4 > (8505) -5.15662717819214 > (8505) 4.62447118759155 > (8505) 2 > (8505) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -2.4300 0.1700 0.0000 S 0 0 0 0 0 0 -3.2300 0.6400 0.0000 C 0 0 0 0 0 0 -3.2300 1.5700 0.0000 C 0 0 0 0 0 0 -1.6200 1.5700 0.0000 C 0 0 0 0 0 0 -1.6200 0.6400 0.0000 C 0 0 0 0 0 0 -0.8100 0.1700 0.0000 N 0 0 0 0 0 0 0.0000 0.6400 0.0000 C 0 0 0 0 0 0 0.0000 1.5700 0.0000 N 0 0 0 0 0 0 -0.8100 2.0400 0.0000 C 0 0 0 0 0 0 -0.8100 2.9700 0.0000 O 0 0 0 0 0 0 0.8100 2.0400 0.0000 C 0 0 0 0 0 0 1.6200 1.5700 0.0000 C 0 0 0 0 0 0 2.4300 2.0400 0.0000 C 0 0 0 0 0 0 0.8100 0.1700 0.0000 S 0 0 0 0 0 0 0.8100 -0.7600 0.0000 C 0 0 0 0 0 0 1.6200 -1.2300 0.0000 C 0 0 0 0 0 0 1.6200 -2.1600 0.0000 O 0 0 0 0 0 0 2.4300 -0.7600 0.0000 N 0 0 0 0 0 0 3.2300 -1.2300 0.0000 C 0 0 0 0 0 0 3.2300 -2.1600 0.0000 C 0 0 0 0 0 0 4.8500 -2.1600 0.0000 C 0 0 0 0 0 0 4.8500 -1.2300 0.0000 C 0 0 0 0 0 0 4.0400 -0.7600 0.0000 S 0 0 0 0 0 0 2.7700 -2.9700 0.0000 C 0 0 0 0 0 0 1.8300 -2.9700 0.0000 N 0 0 0 0 0 0 -4.8500 1.5700 0.0000 C 0 0 0 0 0 0 -4.8500 0.6400 0.0000 C 0 0 0 0 0 0 -4.0400 0.1700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 28 1 0 3 4 1 0 3 26 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 19 23 1 0 20 21 1 0 20 24 1 0 21 22 2 0 22 23 1 0 24 25 3 0 26 27 1 0 27 28 1 0 M END > (8506) R851388 > (8506) C19H16N4O2S3 > (8506) 428.559814453125 > (8506) > (8506) 107 > (8506) B > (8506) 5 > (8506) MyriaScreenII > (8506) http://myriascreen.com/ > (8506) s1c2c(c3c1nc(n(c3=O)CC=C)SCC(=O)Nc1c(ccs1)C#N)CCC2 > (8506) N-(3-cyano(2-thienyl))-2-(4-oxo-3-prop-2-enyl(3,5,6,7-tetrahydrocyclopenta[1,2 -b]pyrimidino[5,4-d]thiophen-2-ylthio))acetamide > (8506) 6 > (8506) 4 > (8506) 5 > (8506) -4.93104124069214 > (8506) 3.67458009719849 > (8506) 2 > (8506) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 30 0 0 0 0 0 0 0 0999 V2000 -0.8400 -2.6700 0.0000 S 0 0 0 0 0 0 -1.6700 -2.1900 0.0000 C 0 0 0 0 0 0 -1.6700 -1.2400 0.0000 C 0 0 0 0 0 0 -0.0200 -1.2400 0.0000 C 0 0 0 0 0 0 -0.0200 -2.1900 0.0000 C 0 0 0 0 0 0 0.8100 -2.6700 0.0000 N 0 0 0 0 0 0 1.6300 -2.1900 0.0000 C 0 0 0 0 0 0 1.6300 -1.2400 0.0000 N 0 0 0 0 0 0 0.8100 -0.7600 0.0000 C 0 0 0 0 0 0 0.8100 0.1900 0.0000 S 0 0 0 0 0 0 1.2900 1.0200 0.0000 C 0 0 0 0 0 0 2.2400 1.0200 0.0000 N 0 0 0 0 0 0 2.7200 1.8400 0.0000 N 0 0 0 0 0 0 2.2400 2.6700 0.0000 N 0 0 0 0 0 0 0.8100 1.8400 0.0000 N 0 0 0 0 0 0 2.7200 0.1900 0.0000 C 0 0 0 0 0 0 2.2400 -0.6300 0.0000 C 0 0 0 0 0 0 2.7200 -1.4600 0.0000 C 0 0 0 0 0 0 3.6700 -1.4600 0.0000 C 0 0 0 0 0 0 4.1500 -0.6300 0.0000 C 0 0 0 0 0 0 3.6700 0.1900 0.0000 C 0 0 0 0 0 0 -2.4900 -0.7600 0.0000 C 0 0 0 0 0 0 -3.3200 -1.2400 0.0000 C 0 0 0 0 0 0 -3.3200 -2.1900 0.0000 C 0 0 0 0 0 0 -2.4900 -2.6700 0.0000 C 0 0 0 0 0 0 -4.1500 -2.6700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 25 1 0 3 4 1 0 3 22 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 15 2 0 12 13 1 0 12 16 1 0 13 14 2 0 14 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 M END > (8507) R851507 > (8507) C18H16N6S2 > (8507) 380.497467041016 > (8507) > (8507) 107 > (8507) C > (8507) 5 > (8507) MyriaScreenII > (8507) http://myriascreen.com/ > (8507) s1c2c(c3c1ncnc3Sc1n(nnn1)c1ccccc1)CCC(C2)C > (8507) 7-methyl-4-(1-phenyl(1,2,3,4-tetraazol-5-ylthio))-5,6,7,8-tetrahydrobenzo[b]th iopheno[2,3-d]pyrimidine > (8507) 6 > (8507) 4 > (8507) 2 > (8507) -5.24312925338745 > (8507) 4.85557317733765 > (8507) 0 > (8507) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.3600 0.0000 S 0 0 0 0 0 0 -0.8200 -1.8900 0.0000 C 0 0 0 0 0 0 -0.8200 -0.9400 0.0000 C 0 0 0 0 0 0 0.8200 -0.9400 0.0000 C 0 0 0 0 0 0 0.8200 -1.8900 0.0000 C 0 0 0 0 0 0 1.6300 -2.3600 0.0000 N 0 0 0 0 0 0 2.4500 -1.8900 0.0000 C 0 0 0 0 0 0 2.4500 -0.9400 0.0000 N 0 0 0 0 0 0 1.6300 -0.4700 0.0000 C 0 0 0 0 0 0 1.6300 0.4700 0.0000 N 0 0 0 0 0 0 0.8200 0.9400 0.0000 C 0 0 0 0 0 0 0.8200 1.8800 0.0000 C 0 0 0 0 0 0 2.4500 1.8800 0.0000 C 0 0 0 0 0 0 2.4500 0.9400 0.0000 N 0 0 0 0 0 0 3.2700 2.3600 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 C 0 0 0 0 0 0 -1.6300 -0.4700 0.0000 C 0 0 0 0 0 0 -2.4500 -0.9400 0.0000 C 0 0 0 0 0 0 -2.4500 -1.8900 0.0000 C 0 0 0 0 0 0 -1.6300 -2.3600 0.0000 C 0 0 0 0 0 0 -3.2700 -2.3600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 20 1 0 3 4 1 0 3 17 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 15 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 M END > (8508) R851787 > (8508) C16H18N4S > (8508) 298.411865234375 > (8508) > (8508) 107 > (8508) D > (8508) 5 > (8508) MyriaScreenII > (8508) http://myriascreen.com/ > (8508) s1c2c(c3c1ncnc3n1c(cc(n1)C)C)CCC(C2)C > (8508) 4-(3,5-dimethylpyrazolyl)-7-methyl-5,6,7,8-tetrahydrobenzo[b]thiopheno[2,3-d]p yrimidine > (8508) 4 > (8508) 4 > (8508) 0 > (8508) -4.92596769332886 > (8508) 4.8803825378418 > (8508) 0 > (8508) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.2100 -2.3400 0.0000 S 0 0 0 0 0 0 -2.0200 -1.8700 0.0000 C 0 0 0 0 0 0 -2.0200 -0.9300 0.0000 C 0 0 0 0 0 0 -0.4000 -0.9400 0.0000 C 0 0 0 0 0 0 -0.4000 -1.8700 0.0000 C 0 0 0 0 0 0 0.4000 -2.3400 0.0000 N 0 0 0 0 0 0 1.2100 -1.8700 0.0000 C 0 0 0 0 0 0 1.2100 -0.9400 0.0000 N 0 0 0 0 0 0 0.4000 -0.4700 0.0000 C 0 0 0 0 0 0 0.4000 0.4700 0.0000 N 0 0 0 0 0 0 -0.4000 0.9300 0.0000 N 0 0 0 0 0 0 -0.4000 1.8700 0.0000 C 0 0 0 0 0 0 1.2100 1.8700 0.0000 C 0 0 0 0 0 0 1.2100 0.9300 0.0000 C 0 0 0 0 0 0 2.0200 0.4700 0.0000 N 0 0 0 0 0 0 2.0200 2.3400 0.0000 C 0 0 0 0 0 0 2.8300 1.8700 0.0000 N 0 0 0 0 0 0 -2.8300 -0.4700 0.0000 C 0 0 0 0 0 0 -2.8300 -2.3400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 19 1 0 3 4 1 0 3 18 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 3 0 M END > (8509) R851795 > (8509) C12H10N6S > (8509) 270.317840576172 > (8509) > (8509) 107 > (8509) E > (8509) 5 > (8509) MyriaScreenII > (8509) http://myriascreen.com/ > (8509) s1c(c(c2c1ncnc2n1ncc(c1N)C#N)C)C > (8509) 5-amino-1-(5,6-dimethylthiopheno[3,2-e]pyrimidin-4-yl)pyrazole-4-carbonitrile > (8509) 6 > (8509) 4 > (8509) 0 > (8509) -3.56362295150757 > (8509) 1.4059636592865 > (8509) 0 > (8509) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 1.8400 -1.0000 0.0000 N 0 0 0 0 0 0 1.8400 -1.9300 0.0000 C 0 0 0 0 0 0 2.6500 -2.4000 0.0000 S 0 0 0 0 0 0 3.4600 -1.9300 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 4.2700 -0.5300 0.0000 C 0 0 0 0 0 0 5.0900 -1.0000 0.0000 C 0 0 0 0 0 0 5.0900 -1.9300 0.0000 C 0 0 0 0 0 0 4.2700 -2.4000 0.0000 C 0 0 0 0 0 0 1.0300 -2.4000 0.0000 N 0 0 0 0 0 0 0.2100 -1.0000 0.0000 N 0 0 0 0 0 0 1.0300 -0.5300 0.0000 C 0 0 0 0 0 0 1.0300 0.4100 0.0000 S 0 0 0 0 0 0 0.2100 0.8800 0.0000 C 0 0 0 0 0 0 0.2100 1.8200 0.0000 C 0 0 0 0 0 0 1.0300 2.2800 0.0000 O 0 0 0 0 0 0 -0.6000 2.2800 0.0000 N 0 0 0 0 0 0 -1.4100 1.8200 0.0000 C 0 0 0 0 0 0 -2.2200 2.2800 0.0000 S 0 0 0 0 0 0 -3.0300 1.8200 0.0000 C 0 0 0 0 0 0 -3.0300 0.8800 0.0000 C 0 0 0 0 0 0 -1.4100 0.8800 0.0000 C 0 0 0 0 0 0 -1.8800 0.0700 0.0000 C 0 0 0 0 0 0 -2.8200 0.0700 0.0000 N 0 0 0 0 0 0 -3.7700 0.3000 0.0000 C 0 0 0 0 0 0 -4.6800 0.5100 0.0000 C 0 0 0 0 0 0 -5.0900 1.3600 0.0000 C 0 0 0 0 0 0 -4.6800 2.2000 0.0000 C 0 0 0 0 0 0 -3.7600 2.4000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 20 29 1 0 21 22 1 0 21 25 1 0 22 23 1 0 23 24 3 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > (8510) R851876 > (8510) C20H17N5OS3 > (8510) 439.586090087891 > (8510) > (8510) 107 > (8510) F > (8510) 5 > (8510) MyriaScreenII > (8510) http://myriascreen.com/ > (8510) n12c(sc3c2cccc3)nnc1SCC(=O)Nc1sc2c(CCCCC2)c1C#N > (8510) N-(3-cyano(4,5,6,7,8-pentahydrocyclohepta[2,1-d]thiophen-2-yl))-2-(4-hydro-1,2 ,4-triazolo[3,4-b]benzothiazol-3-ylthio)acetamide > (8510) 6 > (8510) 3 > (8510) 3 > (8510) -5.92895984649658 > (8510) 6.63119602203369 > (8510) 1 > (8510) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.3600 0.0000 S 0 0 0 0 0 0 -0.8200 -1.8900 0.0000 C 0 0 0 0 0 0 -0.8200 -0.9400 0.0000 C 0 0 0 0 0 0 0.8200 -0.9400 0.0000 C 0 0 0 0 0 0 0.8200 -1.8900 0.0000 C 0 0 0 0 0 0 1.6400 -2.3600 0.0000 N 0 0 0 0 0 0 2.4500 -1.8900 0.0000 C 0 0 0 0 0 0 2.4500 -0.9400 0.0000 N 0 0 0 0 0 0 1.6400 -0.4700 0.0000 C 0 0 0 0 0 0 1.6400 0.4700 0.0000 N 0 0 0 0 0 0 2.4500 0.9400 0.0000 N 0 0 0 0 0 0 2.4500 1.8900 0.0000 C 0 0 0 0 0 0 0.8200 1.8900 0.0000 C 0 0 0 0 0 0 0.8200 0.9400 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 C 0 0 0 0 0 0 3.2700 2.3600 0.0000 C 0 0 0 0 0 0 3.2700 -2.3600 0.0000 C 0 0 0 0 0 0 -1.6400 -0.4700 0.0000 C 0 0 0 0 0 0 -2.4500 -0.9400 0.0000 C 0 0 0 0 0 0 -2.4500 -1.8900 0.0000 C 0 0 0 0 0 0 -1.6400 -2.3600 0.0000 C 0 0 0 0 0 0 -3.2700 -2.3600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 21 1 0 3 4 1 0 3 18 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 17 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 12 16 1 0 13 14 2 0 14 15 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 M END > (8511) R851949 > (8511) C17H20N4S > (8511) 312.438751220703 > (8511) > (8511) 107 > (8511) G > (8511) 5 > (8511) MyriaScreenII > (8511) http://myriascreen.com/ > (8511) s1c2c(c3c1nc(nc3n1nc(cc1C)C)C)CCC(C2)C > (8511) 4-(3,5-dimethylpyrazolyl)-2,7-dimethyl-5,6,7,8-tetrahydrobenzo[b]thiopheno[2,3 -d]pyrimidine > (8511) 4 > (8511) 4 > (8511) 0 > (8511) -5.07567167282104 > (8511) 5.0993766784668 > (8511) 0 > (8511) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 30 0 0 0 0 0 0 0 0999 V2000 -1.0500 -2.3800 0.0000 S 0 0 0 0 0 0 -1.8900 -1.8900 0.0000 C 0 0 0 0 0 0 -1.8900 -0.9200 0.0000 C 0 0 0 0 0 0 -0.2000 -0.9200 0.0000 C 0 0 0 0 0 0 -0.2000 -1.8900 0.0000 C 0 0 0 0 0 0 0.6500 -2.3800 0.0000 N 0 0 0 0 0 0 1.4900 -1.8900 0.0000 C 0 0 0 0 0 0 1.4900 -0.9200 0.0000 N 0 0 0 0 0 0 0.6500 -0.4300 0.0000 C 0 0 0 0 0 0 0.6500 0.5500 0.0000 O 0 0 0 0 0 0 1.4900 1.0300 0.0000 C 0 0 0 0 0 0 2.3400 0.5500 0.0000 C 0 0 0 0 0 0 3.1800 1.0300 0.0000 C 0 0 0 0 0 0 3.1800 2.0100 0.0000 C 0 0 0 0 0 0 2.3400 2.5000 0.0000 C 0 0 0 0 0 0 1.4900 2.0100 0.0000 C 0 0 0 0 0 0 4.0300 0.5500 0.0000 C 0 0 0 0 0 0 4.0300 -0.4300 0.0000 C 0 0 0 0 0 0 3.1800 -0.9200 0.0000 C 0 0 0 0 0 0 2.3400 -0.4300 0.0000 N 0 0 0 0 0 0 3.1800 -1.8900 0.0000 C 0 0 0 0 0 0 -2.6500 -0.3100 0.0000 C 0 0 0 0 0 0 -3.6000 -0.5200 0.0000 C 0 0 0 0 0 0 -4.0300 -1.4000 0.0000 C 0 0 0 0 0 0 -3.6100 -2.2800 0.0000 C 0 0 0 0 0 0 -2.6600 -2.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 26 1 0 3 4 1 0 3 22 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 20 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > (8512) R852007 > (8512) C21H19N3OS > (8512) 361.467468261719 > (8512) > (8512) 107 > (8512) H > (8512) 5 > (8512) MyriaScreenII > (8512) http://myriascreen.com/ > (8512) s1c2c(c3c1ncnc3Oc1c3c(ccc1)ccc(n3)C)CCCCC2 > (8512) 4-(2-methyl-8-quinolyloxy)-5,6,7,8,9-pentahydrocyclohepta[1,2-b]pyrimidino[5,4 -d]thiophene > (8512) 4 > (8512) 4 > (8512) 2 > (8512) -5.48771142959595 > (8512) 5.54861831665039 > (8512) 1 > (8512) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 -0.8500 -1.7100 0.0000 S 0 0 0 0 0 0 -1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.8500 -1.7100 0.0000 N 0 0 0 0 0 0 1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 1.6900 -0.2400 0.0000 N 0 0 0 0 0 0 0.8500 0.2400 0.0000 C 0 0 0 0 0 0 0.8500 1.2200 0.0000 O 0 0 0 0 0 0 1.6900 1.7100 0.0000 C 0 0 0 0 0 0 1.6900 2.6900 0.0000 C 0 0 0 0 0 0 2.5400 3.1800 0.0000 C 0 0 0 0 0 0 3.3900 2.6900 0.0000 C 0 0 0 0 0 0 3.3900 1.7100 0.0000 C 0 0 0 0 0 0 2.5400 1.2200 0.0000 C 0 0 0 0 0 0 2.5400 4.1500 0.0000 C 0 0 0 0 0 0 1.6900 4.6400 0.0000 C 0 0 0 0 0 0 0.8500 4.1500 0.0000 C 0 0 0 0 0 0 0.8500 3.1800 0.0000 N 0 0 0 0 0 0 0.0000 4.6400 0.0000 C 0 0 0 0 0 0 2.5400 -1.7100 0.0000 C 0 0 0 0 0 0 -2.5400 -1.7100 0.0000 C 0 0 0 0 0 0 -2.5400 -2.6900 0.0000 C 0 0 0 0 0 0 -3.3900 -3.1800 0.0000 C 0 0 0 0 0 0 -4.2300 -2.6900 0.0000 C 0 0 0 0 0 0 -4.2300 -1.7100 0.0000 C 0 0 0 0 0 0 -3.3900 -1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 23 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 22 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 20 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (8513) R852023 > (8513) C23H17N3OS > (8513) 383.473602294922 > (8513) > (8513) 107 > (8513) A > (8513) 6 > (8513) MyriaScreenII > (8513) http://myriascreen.com/ > (8513) s1c(cc2c1nc(nc2Oc1c2c(ccc1)ccc(n2)C)C)c1ccccc1 > (8513) 2-methyl-4-(2-methyl(8-quinolyloxy))-6-phenylthiopheno[2,3-d]pyrimidine > (8513) 4 > (8513) 4 > (8513) 2 > (8513) -5.68525362014771 > (8513) 5.77245759963989 > (8513) 1 > (8513) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.6200 -1.4100 0.0000 S 0 0 0 0 0 0 -2.4400 -0.9400 0.0000 C 0 0 0 0 0 0 -2.4400 0.0000 0.0000 C 0 0 0 0 0 0 -0.8100 0.0000 0.0000 C 0 0 0 0 0 0 -0.8100 -0.9400 0.0000 C 0 0 0 0 0 0 0.0000 -1.4100 0.0000 N 0 0 0 0 0 0 0.8100 -0.9400 0.0000 C 0 0 0 0 0 0 0.8100 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.4700 0.0000 C 0 0 0 0 0 0 0.0000 1.4100 0.0000 O 0 0 0 0 0 0 1.6200 0.4700 0.0000 C 0 0 0 0 0 0 2.4400 0.0000 0.0000 C 0 0 0 0 0 0 3.2500 0.4700 0.0000 C 0 0 0 0 0 0 1.6200 -1.4100 0.0000 S 0 0 0 0 0 0 1.6200 -2.3400 0.0000 C 0 0 0 0 0 0 2.4400 -2.8100 0.0000 C 0 0 0 0 0 0 2.4400 -3.7500 0.0000 N 0 0 0 0 0 0 -4.0600 0.0000 0.0000 C 0 0 0 0 0 0 -4.0600 -0.9400 0.0000 C 0 0 0 0 0 0 -3.2500 -1.4100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 20 1 0 3 4 1 0 3 18 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 3 0 18 19 1 0 19 20 1 0 M END > (8514) R852155 > (8514) C14H13N3OS2 > (8514) 303.408843994141 > (8514) > (8514) 107 > (8514) B > (8514) 6 > (8514) MyriaScreenII > (8514) http://myriascreen.com/ > (8514) s1c2c(c3c1nc(n(c3=O)CC=C)SCC#N)CCC2 > (8514) 2-(4-oxo-3-prop-2-enyl-3,5,6,7-tetrahydrocyclopenta[1,2-b]pyrimidino[5,4-d]thi ophen-2-ylthio)ethanenitrile > (8514) 4 > (8514) 4 > (8514) 4 > (8514) -4.05853605270386 > (8514) 2.33584690093994 > (8514) 1 > (8514) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -3.2500 -1.1700 0.0000 S 0 0 0 0 0 0 -4.0700 -0.7000 0.0000 C 0 0 0 0 0 0 -4.0700 0.2300 0.0000 C 0 0 0 0 0 0 -2.4400 0.2300 0.0000 C 0 0 0 0 0 0 -2.4400 -0.7000 0.0000 C 0 0 0 0 0 0 -1.6300 -1.1700 0.0000 N 0 0 0 0 0 0 -0.8100 -0.7000 0.0000 C 0 0 0 0 0 0 -0.8100 0.2300 0.0000 N 0 0 0 0 0 0 -1.6300 0.7000 0.0000 C 0 0 0 0 0 0 -1.6300 1.6400 0.0000 O 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0.0000 1.6400 0.0000 C 0 0 0 0 0 0 0.8100 2.1100 0.0000 C 0 0 0 0 0 0 0.0000 -1.1700 0.0000 S 0 0 0 0 0 0 0.0000 -2.1100 0.0000 C 0 0 0 0 0 0 0.8100 -2.5800 0.0000 C 0 0 0 0 0 0 0.8100 -3.5200 0.0000 N 0 0 0 0 0 0 1.6300 -3.9900 0.0000 C 0 0 0 0 0 0 1.6300 -4.9300 0.0000 C 0 0 0 0 0 0 0.8100 -5.4000 0.0000 C 0 0 0 0 0 0 0.0000 -3.9900 0.0000 C 0 0 0 0 0 0 -0.8100 -3.5200 0.0000 O 0 0 0 0 0 0 0.8100 -6.3400 0.0000 C 0 0 0 0 0 0 1.6300 -6.8100 0.0000 C 0 0 0 0 0 0 2.4400 -6.3400 0.0000 C 0 0 0 0 0 0 2.4400 -5.4000 0.0000 C 0 0 0 0 0 0 2.4400 -3.5200 0.0000 O 0 0 0 0 0 0 -5.6900 0.2300 0.0000 C 0 0 0 0 0 0 -5.6900 -0.7000 0.0000 C 0 0 0 0 0 0 -4.8800 -1.1700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 30 1 0 3 4 1 0 3 28 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 21 1 0 18 19 1 0 18 27 2 0 19 20 2 0 19 26 1 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 2 0 24 25 1 0 25 26 2 0 28 29 1 0 29 30 1 0 M END > (8515) R852171 > (8515) C22H19N3O3S2 > (8515) 437.543273925781 > (8515) > (8515) 107 > (8515) C > (8515) 6 > (8515) MyriaScreenII > (8515) http://myriascreen.com/ > (8515) s1c2c(c3c1nc(n(c3=O)CC=C)SCCN1C(c3c(cccc3)C1=O)=O)CCC2 > (8515) 2-[2-(4-oxo-3-prop-2-enyl-3,5,6,7-tetrahydrocyclopenta[1,2-b]pyrimidino[5,4-d] thiophen-2-ylthio)ethyl]benzo[c]azoline-1,3-dione > (8515) 6 > (8515) 4 > (8515) 5 > (8515) -4.75915670394897 > (8515) 2.38265419006348 > (8515) 3 > (8515) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 0.8300 -1.6900 0.0000 S 0 0 0 0 0 0 0.0000 -1.2000 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 1.6700 -1.2000 0.0000 C 0 0 0 0 0 0 2.5000 -1.6900 0.0000 N 0 0 0 0 0 0 3.3400 -1.2000 0.0000 C 0 0 0 0 0 0 3.3400 -0.2400 0.0000 N 0 0 0 0 0 0 2.5000 0.2400 0.0000 C 0 0 0 0 0 0 2.5000 1.2000 0.0000 O 0 0 0 0 0 0 -0.8300 0.2400 0.0000 C 0 0 0 0 0 0 -0.8300 1.2000 0.0000 C 0 0 0 0 0 0 -1.6700 1.6900 0.0000 C 0 0 0 0 0 0 -2.5000 1.2000 0.0000 C 0 0 0 0 0 0 -2.5000 0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3400 1.6900 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 11 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (8516) R852295 > (8516) C12H7FN2OS > (8516) 246.264862060547 > (8516) > (8516) 107 > (8516) D > (8516) 6 > (8516) MyriaScreenII > (8516) http://myriascreen.com/ > (8516) s1cc(c2c1nc[nH]c2=O)c1ccc(cc1)F > (8516) 5-(4-fluorophenyl)-3-hydrothiopheno[2,3-d]pyrimidin-4-one > (8516) 3 > (8516) 4 > (8516) 0 > (8516) -3.51610326766968 > (8516) 1.85758912563324 > (8516) 1 > (8516) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -1.2300 0.7100 0.0000 N 0 0 0 0 0 0 -2.0500 1.1800 0.0000 C 0 0 0 0 0 0 -2.0500 2.1300 0.0000 N 0 0 0 0 0 0 -0.4100 2.1300 0.0000 N 0 0 0 0 0 0 -0.4100 1.1800 0.0000 C 0 0 0 0 0 0 0.4100 0.7100 0.0000 S 0 0 0 0 0 0 1.2300 1.1800 0.0000 C 0 0 0 0 0 0 2.0500 0.7100 0.0000 C 0 0 0 0 0 0 2.8700 -0.7100 0.0000 C 0 0 0 0 0 0 3.6900 -0.2400 0.0000 N 0 0 0 0 0 0 3.6900 0.7100 0.0000 O 0 0 0 0 0 0 2.8700 1.1800 0.0000 C 0 0 0 0 0 0 2.8700 2.1300 0.0000 C 0 0 0 0 0 0 2.8700 -1.6600 0.0000 C 0 0 0 0 0 0 -2.8700 0.7100 0.0000 C 0 0 0 0 0 0 -2.8700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0500 -0.7100 0.0000 C 0 0 0 0 0 0 -1.2300 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -0.7100 0.0000 C 0 0 0 0 0 0 -0.4100 -1.6600 0.0000 C 0 0 0 0 0 0 -1.2300 -2.1300 0.0000 C 0 0 0 0 0 0 -2.0500 -1.6600 0.0000 C 0 0 0 0 0 0 -3.6900 -0.7100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 15 16 2 0 16 17 1 0 16 23 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (8517) R852341 > (8517) C17H16N4OS > (8517) 324.406402587891 > (8517) > (8517) 107 > (8517) E > (8517) 6 > (8517) MyriaScreenII > (8517) http://myriascreen.com/ > (8517) n12c(nnc1SCc1c(onc1C)C)cc(c1c2cccc1)C > (8517) 1-[(3,5-dimethylisoxazol-4-yl)methylthio]-5-methyl-10-hydro-1,2,4-triazolo[4,3 -a]quinoline > (8517) 5 > (8517) 4 > (8517) 3 > (8517) -5.05488157272339 > (8517) 4.99728298187256 > (8517) 1 > (8517) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 32 0 0 0 0 0 0 0 0999 V2000 -1.5900 -2.7500 0.0000 S 0 0 0 0 0 0 -2.3800 -2.2900 0.0000 C 0 0 0 0 0 0 -2.3800 -1.3700 0.0000 C 0 0 0 0 0 0 -0.7900 -1.3700 0.0000 C 0 0 0 0 0 0 -0.7900 -2.2900 0.0000 C 0 0 0 0 0 0 0.0000 -2.7500 0.0000 N 0 0 0 0 0 0 0.7900 -2.2900 0.0000 C 0 0 0 0 0 0 0.7900 -1.3700 0.0000 N 0 0 0 0 0 0 0.0000 -0.9200 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0.7900 0.4600 0.0000 C 0 0 0 0 0 0 1.5900 0.0000 0.0000 C 0 0 0 0 0 0 2.3800 0.4600 0.0000 C 0 0 0 0 0 0 2.3800 1.3700 0.0000 N 0 0 0 0 0 0 1.5900 1.8300 0.0000 C 0 0 0 0 0 0 0.7900 1.3700 0.0000 N 0 0 0 0 0 0 1.5900 2.7500 0.0000 C 0 0 0 0 0 0 3.1700 0.0000 0.0000 S 0 0 0 0 0 0 3.1700 -0.9200 0.0000 C 0 0 0 0 0 0 2.3800 -1.3700 0.0000 C 0 0 0 0 0 0 3.1700 -2.7500 0.0000 C 0 0 0 0 0 0 3.9700 -2.2900 0.0000 C 0 0 0 0 0 0 3.9700 -1.3700 0.0000 C 0 0 0 0 0 0 1.5900 -2.7500 0.0000 C 0 0 0 0 0 0 -3.9700 -1.3700 0.0000 C 0 0 0 0 0 0 -3.9700 -2.2900 0.0000 C 0 0 0 0 0 0 -3.1700 -2.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 27 1 0 3 4 1 0 3 25 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 24 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 20 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 17 1 0 18 19 1 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 1 0 22 23 1 0 25 26 1 0 26 27 1 0 M END > (8518) R852406 > (8518) C20H18N4S3 > (8518) 410.587890625 > (8518) > (8518) 107 > (8518) F > (8518) 6 > (8518) MyriaScreenII > (8518) http://myriascreen.com/ > (8518) s1c2c(c3c1nc(nc3Sc1c3c(nc(n1)C)sc1c3CCC1)C)CCC2 > (8518) 2-methyl-4-(2-methyl(5,6,7-trihydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen- 4-ylthio))-5,6,7-trihydrocyclopenta[1,2-b]pyrimidino[5,4-d]thiophene > (8518) 4 > (8518) 4 > (8518) 2 > (8518) -5.6938042640686 > (8518) 5.6974892616272 > (8518) 0 > (8518) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 31 0 0 0 0 0 0 0 0999 V2000 -0.4000 -3.6500 0.0000 S 0 0 0 0 0 0 -1.1900 -3.2000 0.0000 C 0 0 0 0 0 0 -1.1900 -2.2800 0.0000 C 0 0 0 0 0 0 0.4000 -2.2800 0.0000 C 0 0 0 0 0 0 0.4000 -3.2000 0.0000 C 0 0 0 0 0 0 1.1900 -3.6500 0.0000 N 0 0 0 0 0 0 1.9800 -3.2000 0.0000 C 0 0 0 0 0 0 1.9800 -2.2800 0.0000 N 0 0 0 0 0 0 1.1900 -1.8300 0.0000 C 0 0 0 0 0 0 1.1900 -0.9100 0.0000 S 0 0 0 0 0 0 0.4000 -0.4600 0.0000 C 0 0 0 0 0 0 0.4000 0.4600 0.0000 N 0 0 0 0 0 0 -0.4000 0.9100 0.0000 C 0 0 0 0 0 0 -1.1900 0.4600 0.0000 N 0 0 0 0 0 0 -0.4000 -0.9100 0.0000 N 0 0 0 0 0 0 -0.4000 1.8300 0.0000 S 0 0 0 0 0 0 0.4000 2.2800 0.0000 C 0 0 0 0 0 0 1.1900 1.8300 0.0000 C 0 0 0 0 0 0 1.9800 2.2800 0.0000 C 0 0 0 0 0 0 1.9800 3.2000 0.0000 C 0 0 0 0 0 0 1.1900 3.6500 0.0000 C 0 0 0 0 0 0 0.4000 3.2000 0.0000 C 0 0 0 0 0 0 2.7700 -3.6500 0.0000 C 0 0 0 0 0 0 -2.7700 -2.2800 0.0000 C 0 0 0 0 0 0 -2.7700 -3.2000 0.0000 C 0 0 0 0 0 0 -1.9800 -3.6500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 26 1 0 3 4 1 0 3 24 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 23 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 15 2 0 12 13 1 0 12 18 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 24 25 1 0 25 26 1 0 M END > (8519) R852430 > (8519) C18H13N5S3 > (8519) 395.532928466797 > (8519) > (8519) 107 > (8519) G > (8519) 6 > (8519) MyriaScreenII > (8519) http://myriascreen.com/ > (8519) s1c2c(c3c1nc(nc3Sc1n3c(nn1)sc1c3cccc1)C)CCC2 > (8519) 3-(2-methyl-5,6,7-trihydrocyclopenta[1,2-b]pyrimidino[5,6-d]thiophen-4-ylthio) -4-hydro-1,2,4-triazolo[3,4-b]benzothiazole > (8519) 5 > (8519) 4 > (8519) 2 > (8519) -5.64338541030884 > (8519) 5.85463762283325 > (8519) 0 > (8519) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 2.9300 -1.2100 0.0000 C 0 0 0 0 0 0 2.9300 -0.2400 0.0000 N 0 0 0 0 0 0 2.0900 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 2.0900 -1.6900 0.0000 N 0 0 0 0 0 0 0.4200 -1.6900 0.0000 S 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9300 0.2400 0.0000 C 0 0 0 0 0 0 -2.9300 1.2100 0.0000 C 0 0 0 0 0 0 -2.0900 1.6900 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -3.7700 1.6900 0.0000 C 0 0 0 0 0 0 -3.7700 -0.2400 0.0000 C 0 0 0 0 0 0 2.0900 1.2100 0.0000 O 0 0 0 0 0 0 3.7700 0.2400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 1 0 2 19 1 0 3 4 1 0 3 18 2 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (8520) R852783 > (8520) C14H13N3OS > (8520) 271.342834472656 > (8520) > (8520) 107 > (8520) H > (8520) 6 > (8520) MyriaScreenII > (8520) http://myriascreen.com/ > (8520) c1n(c(c2c(n1)scc2c1cc(c(cc1)C)C)=O)N > (8520) 3-amino-5-(3,4-dimethylphenyl)-3-hydrothiopheno[2,3-d]pyrimidin-4-one > (8520) 4 > (8520) 4 > (8520) 1 > (8520) -3.87261176109314 > (8520) 2.46123218536377 > (8520) 1 > (8520) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.7000 -0.4900 0.0000 C 0 0 0 0 0 0 -1.5800 0.0000 0.0000 C 0 0 0 0 0 0 -2.4500 -0.5000 0.0000 C 0 0 0 0 0 0 -3.3200 0.0000 0.0000 C 0 0 0 0 0 0 -4.2000 -0.5000 0.0000 C 0 0 0 0 0 0 -4.2000 -1.5200 0.0000 C 0 0 0 0 0 0 -3.3200 -2.0200 0.0000 C 0 0 0 0 0 0 -2.4500 -1.5200 0.0000 C 0 0 0 0 0 0 -2.4500 0.5000 0.0000 C 0 0 0 0 0 0 -2.4500 1.5100 0.0000 C 0 0 0 0 0 0 -1.5800 2.0200 0.0000 O 0 0 0 0 0 0 -0.7100 1.5100 0.0000 C 0 0 0 0 0 0 -0.7100 0.5000 0.0000 C 0 0 0 0 0 0 -0.6800 -1.4900 0.0000 N 0 0 0 0 0 0 -0.1500 -2.3500 0.0000 C 0 0 0 0 0 0 0.8500 -2.3200 0.0000 C 0 0 0 0 0 0 1.3800 -3.1800 0.0000 C 0 0 0 0 0 0 0.9000 -4.0600 0.0000 C 0 0 0 0 0 0 -0.1100 -4.0900 0.0000 C 0 0 0 0 0 0 -0.6300 -3.2200 0.0000 C 0 0 0 0 0 0 1.4300 -4.9300 0.0000 C 0 0 0 0 0 0 2.2000 -3.1400 0.0000 Cl 0 0 0 0 0 0 0.1700 0.0300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 23 2 0 2 3 1 0 2 9 1 0 2 13 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (8521) ST083989 > (8521) C19H20ClNO2 > (8521) 329.826049804688 > (8521) > (8521) 107 > (8521) A > (8521) 7 > (8521) MyriaScreenII > (8521) http://myriascreen.com/ > (8521) C(C1(c2ccccc2)CCOCC1)(Nc1cc(Cl)c(cc1)C)=O > (8521) N-(3-chloro-4-methylphenyl)(4-phenyl(2H-3,4,5,6-tetrahydropyran-4-yl))carboxam ide > (8521) 3 > (8521) 4 > (8521) 1 > (8521) -5.12527847290039 > (8521) 5.65458488464355 > (8521) 2 > (8521) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.2100 -0.4500 0.0000 N 0 0 0 0 0 0 -0.2100 -0.4500 0.0000 C 0 0 0 0 0 0 0.2900 0.4300 0.0000 C 0 0 0 0 0 0 1.3000 0.4300 0.0000 C 0 0 0 0 0 0 1.8000 -0.4500 0.0000 C 0 0 0 0 0 0 1.3000 -1.3000 0.0000 C 0 0 0 0 0 0 0.3000 -1.3000 0.0000 C 0 0 0 0 0 0 2.7900 -0.4500 0.0000 C 0 0 0 0 0 0 -0.2100 1.3000 0.0000 O 0 0 0 0 0 0 -1.8900 0.3000 0.0000 C 0 0 0 0 0 0 -2.7900 -0.1100 0.0000 C 0 0 0 0 0 0 -2.7000 -1.0900 0.0000 C 0 0 0 0 0 0 -1.7100 -1.3000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 13 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 10 11 2 0 11 12 1 0 12 13 2 0 M END > (8522) ST083990 > (8522) C11H11NO > (8522) 173.214477539063 > (8522) > (8522) 107 > (8522) B > (8522) 7 > (8522) MyriaScreenII > (8522) http://myriascreen.com/ > (8522) n1(c2c(cc(cc2)C)O)cccc1 > (8522) 5-methyl-2-pyrrolylphenol > (8522) 2 > (8522) 4 > (8522) 1 > (8522) -3.75785636901855 > (8522) 3.64734578132629 > (8522) 1 > (8522) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.2400 1.0100 0.0000 C 0 0 0 0 0 0 -0.5300 0.3100 0.0000 C 0 0 0 0 0 0 -0.5300 -0.6800 0.0000 N 0 0 0 0 0 0 0.3300 -1.1800 0.0000 C 0 0 0 0 0 0 0.3300 -2.1700 0.0000 C 0 0 0 0 0 0 1.1900 -2.6800 0.0000 C 0 0 0 0 0 0 2.0600 -2.1800 0.0000 C 0 0 0 0 0 0 2.0600 -1.1800 0.0000 C 0 0 0 0 0 0 1.1900 -0.6800 0.0000 C 0 0 0 0 0 0 2.9200 -2.6900 0.0000 O 0 0 0 0 0 0 -2.2100 0.7500 0.0000 C 0 0 0 0 0 0 -2.4700 -0.2100 0.0000 F 0 0 0 0 0 0 -2.9200 1.4600 0.0000 C 0 0 0 0 0 0 -2.6600 2.4300 0.0000 C 0 0 0 0 0 0 -1.7000 2.6900 0.0000 C 0 0 0 0 0 0 -0.9900 1.9800 0.0000 C 0 0 0 0 0 0 -0.0200 2.2400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 16 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (8523) ST084037 > (8523) C13H11ClFNO > (8523) 251.687576293945 > (8523) > (8523) 107 > (8523) C > (8523) 7 > (8523) MyriaScreenII > (8523) http://myriascreen.com/ > (8523) c1(CNc2ccc(cc2)O)c(F)cccc1Cl > (8523) 4-{[(6-chloro-2-fluorophenyl)methyl]amino}phenol > (8523) 2 > (8523) 4 > (8523) 3 > (8523) -4.06340742111206 > (8523) 3.87984991073608 > (8523) 1 > (8523) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.0200 0.8000 0.0000 C 0 0 0 0 0 0 -0.8800 0.3000 0.0000 N 0 0 0 0 0 0 -0.8800 -0.7000 0.0000 C 0 0 0 0 0 0 -0.0200 -1.2000 0.0000 N 0 0 0 0 0 0 0.8600 -0.6800 0.0000 C 0 0 0 0 0 0 0.8600 0.3300 0.0000 N 0 0 0 0 0 0 1.7400 -1.1800 0.0000 N 0 0 0 0 0 0 1.7400 -2.1800 0.0000 C 0 0 0 0 0 0 2.6000 -2.6800 0.0000 C 0 0 0 0 0 0 3.4800 -2.1500 0.0000 C 0 0 0 0 0 0 3.4800 -1.1500 0.0000 C 0 0 0 0 0 0 2.6000 -0.6800 0.0000 C 0 0 0 0 0 0 -1.7400 -1.1800 0.0000 N 0 0 0 0 0 0 -1.7600 -2.1800 0.0000 C 0 0 0 0 0 0 -2.6200 -2.6800 0.0000 C 0 0 0 0 0 0 -3.4800 -2.2100 0.0000 C 0 0 0 0 0 0 -3.4800 -1.1800 0.0000 C 0 0 0 0 0 0 -2.6000 -0.6800 0.0000 C 0 0 0 0 0 0 -0.0200 1.7700 0.0000 N 0 0 0 0 0 0 0.8600 2.2200 0.0000 C 0 0 0 0 0 0 1.7400 2.6800 0.0000 N 0 0 0 0 0 0 -0.9000 2.2700 0.0000 C 0 0 0 0 0 0 -1.7700 1.7700 0.0000 C 0 0 0 0 0 0 -2.5700 2.3100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 3 4 2 0 3 13 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 22 1 0 20 21 3 0 22 23 1 0 23 24 2 0 M END > (8524) ST084041 > (8524) C17H25N7 > (8524) 327.432678222656 > (8524) > (8524) 107 > (8524) D > (8524) 7 > (8524) MyriaScreenII > (8524) http://myriascreen.com/ > (8524) c1(nc(N2CCCCC2)nc(n1)N1CCCCC1)N(C#N)CC=C > (8524) amino(4,6-dipiperidyl(1,3,5-triazin-2-yl))prop-2-enylcarbonitrile > (8524) 7 > (8524) 4 > (8524) 2 > (8524) -4.27432632446289 > (8524) 2.06928753852844 > (8524) 0 > (8524) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -2.8900 0.0000 0.0000 C 0 0 0 0 0 0 -2.2100 0.7200 0.0000 C 0 0 0 0 0 0 -2.9300 1.3800 0.0000 F 0 0 0 0 0 0 -1.5200 0.0300 0.0000 F 0 0 0 0 0 0 -1.5500 1.4200 0.0000 F 0 0 0 0 0 0 -3.5600 -0.7100 0.0000 C 0 0 0 0 0 0 -2.8600 -1.3800 0.0000 F 0 0 0 0 0 0 -4.2800 -0.0500 0.0000 F 0 0 0 0 0 0 -4.2500 -1.4200 0.0000 F 0 0 0 0 0 0 -1.9800 -0.7400 0.0000 C 0 0 0 0 0 0 -0.6300 -0.2900 0.0000 C 0 0 0 0 0 0 0.0700 -0.9600 0.0000 N 0 0 0 0 0 0 1.0300 -0.6900 0.0000 C 0 0 0 0 0 0 1.8300 -1.2500 0.0000 N 0 0 0 0 0 0 2.6200 -0.6900 0.0000 C 0 0 0 0 0 0 2.3300 0.2400 0.0000 C 0 0 0 0 0 0 1.3400 0.2400 0.0000 S 0 0 0 0 0 0 3.0000 0.9800 0.0000 C 0 0 0 0 0 0 3.9700 0.7700 0.0000 C 0 0 0 0 0 0 4.2800 -0.1800 0.0000 C 0 0 0 0 0 0 3.6000 -0.9300 0.0000 C 0 0 0 0 0 0 -0.4800 0.4600 0.0000 O 0 0 0 0 0 0 -3.6000 0.6600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 1 0 1 23 1 0 2 3 1 0 2 4 1 0 2 5 1 0 6 7 1 0 6 8 1 0 6 9 1 0 10 11 1 0 11 12 1 0 11 22 2 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 15 21 1 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (8525) ST084057 > (8525) C12H8F6N2O2S > (8525) 358.264221191406 > (8525) > (8525) 107 > (8525) E > (8525) 7 > (8525) MyriaScreenII > (8525) http://myriascreen.com/ > (8525) C(C(F)(F)F)(C(F)(F)F)(CC(Nc1nc2ccccc2s1)=O)O > (8525) N-benzothiazol-2-yl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide > (8525) 4 > (8525) 4 > (8525) 3 > (8525) -3.54787635803223 > (8525) 1.65603733062744 > (8525) 2 > (8525) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 1.8400 -1.4700 0.0000 C 0 0 0 0 0 0 2.4300 -0.6600 0.0000 C 0 0 0 0 0 0 2.2200 0.3100 0.0000 O 0 0 0 0 0 0 3.0900 0.8200 0.0000 C 0 0 0 0 0 0 3.8400 0.1500 0.0000 N 0 0 0 0 0 0 3.4300 -0.7700 0.0000 C 0 0 0 0 0 0 3.8400 -1.6800 0.0000 C 0 0 0 0 0 0 3.2500 -2.4900 0.0000 C 0 0 0 0 0 0 2.2500 -2.3900 0.0000 C 0 0 0 0 0 0 3.1900 1.8100 0.0000 C 0 0 0 0 0 0 0.8500 -1.3700 0.0000 C 0 0 0 0 0 0 0.5400 -0.4200 0.0000 N 0 0 0 0 0 0 -0.3800 -0.0100 0.0000 C 0 0 0 0 0 0 -0.3800 0.9900 0.0000 C 0 0 0 0 0 0 -1.2400 1.4900 0.0000 C 0 0 0 0 0 0 -1.2400 2.4900 0.0000 O 0 0 0 0 0 0 -2.1100 0.9900 0.0000 O 0 0 0 0 0 0 -2.9700 1.4900 0.0000 C 0 0 0 0 0 0 -3.8400 0.9900 0.0000 C 0 0 0 0 0 0 -1.2400 -0.5100 0.0000 C 0 0 0 0 0 0 -1.2400 -1.5100 0.0000 C 0 0 0 0 0 0 -0.3800 -2.0100 0.0000 Cl 0 0 0 0 0 0 -2.1100 -2.0100 0.0000 C 0 0 0 0 0 0 -2.9700 -1.5100 0.0000 C 0 0 0 0 0 0 -2.9700 -0.5100 0.0000 C 0 0 0 0 0 0 -2.1100 -0.0100 0.0000 C 0 0 0 0 0 0 0.2600 -2.1800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 9 1 0 1 11 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 11 12 1 0 11 27 2 0 12 13 1 0 13 14 1 0 13 20 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 20 21 1 0 20 26 2 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 M END > (8526) ST084059 > (8526) C20H19ClN2O4 > (8526) 386.834625244141 > (8526) > (8526) 107 > (8526) F > (8526) 7 > (8526) MyriaScreenII > (8526) http://myriascreen.com/ > (8526) c1(c2oc(C)nc2ccc1)C(NC(CC(=O)OCC)c1c(Cl)cccc1)=O > (8526) ethyl 3-(2-chlorophenyl)-3-[(2-methylbenzoxazol-7-yl)carbonylamino]propanoate > (8526) 6 > (8526) 4 > (8526) 7 > (8526) -5.1052417755127 > (8526) 4.7977294921875 > (8526) 4 > (8526) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 1.0700 0.1400 0.0000 C 0 0 0 0 0 0 0.7600 -0.8200 0.0000 C 0 0 0 0 0 0 1.5800 -1.3800 0.0000 O 0 0 0 0 0 0 2.3800 -0.8000 0.0000 N 0 0 0 0 0 0 2.0600 0.1400 0.0000 C 0 0 0 0 0 0 2.5500 0.9900 0.0000 C 0 0 0 0 0 0 -0.2000 -1.1300 0.0000 O 0 0 0 0 0 0 0.4000 0.8900 0.0000 C 0 0 0 0 0 0 -0.5600 0.6900 0.0000 C 0 0 0 0 0 0 -0.8900 -0.2600 0.0000 C 0 0 0 0 0 0 -1.8700 -0.4800 0.0000 C 0 0 0 0 0 0 -2.1700 -1.4300 0.0000 Cl 0 0 0 0 0 0 -2.5500 0.2600 0.0000 C 0 0 0 0 0 0 -2.2300 1.2300 0.0000 C 0 0 0 0 0 0 -1.2400 1.4300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 2 0 2 3 1 0 2 7 2 0 3 4 1 0 4 5 2 0 5 6 1 0 8 9 1 0 9 10 1 0 9 15 2 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 M END > (8527) ST084149 > (8527) C11H8ClNO2 > (8527) 221.642761230469 > (8527) > (8527) 107 > (8527) G > (8527) 7 > (8527) MyriaScreenII > (8527) http://myriascreen.com/ > (8527) C1(/C(ON=C1C)=O)=C/c1cc(Cl)ccc1 > (8527) 4-[(3-chlorophenyl)methylene]-3-methylisoxazol-5-one > (8527) 3 > (8527) 4 > (8527) 1 > (8527) -3.79019165039063 > (8527) 3.00009322166443 > (8527) 2 > (8527) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.8300 3.4300 0.0000 N 0 0 0 0 0 0 -2.3200 2.5700 0.0000 C 0 0 0 0 0 0 -1.8000 1.7100 0.0000 C 0 0 0 0 0 0 -0.8100 1.7200 0.0000 C 0 0 0 0 0 0 -0.3200 2.5900 0.0000 C 0 0 0 0 0 0 -0.8400 3.4500 0.0000 C 0 0 0 0 0 0 -0.3500 4.3200 0.0000 C 0 0 0 0 0 0 -0.3000 0.8500 0.0000 C 0 0 0 0 0 0 -0.7900 -0.0100 0.0000 N 0 0 0 0 0 0 -0.2600 -0.8700 0.0000 C 0 0 0 0 0 0 -0.7800 -1.7400 0.0000 O 0 0 0 0 0 0 0.7400 -0.8700 0.0000 C 0 0 0 0 0 0 1.3100 -1.7400 0.0000 C 0 0 0 0 0 0 2.3000 -1.7400 0.0000 C 0 0 0 0 0 0 2.8000 -2.5900 0.0000 C 0 0 0 0 0 0 2.3000 -3.4600 0.0000 C 0 0 0 0 0 0 1.3000 -3.4600 0.0000 C 0 0 0 0 0 0 0.8100 -2.5900 0.0000 C 0 0 0 0 0 0 2.8100 -4.3200 0.0000 O 0 0 0 0 0 0 3.8100 -4.3000 0.0000 C 0 0 0 0 0 0 -2.2900 0.8300 0.0000 C 0 0 0 0 0 0 -3.2900 0.8200 0.0000 C 0 0 0 0 0 0 -3.8100 1.6900 0.0000 C 0 0 0 0 0 0 -3.3100 2.5600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 24 1 0 3 4 2 0 3 21 1 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (8528) ST084154 > (8528) C20H20N2O2 > (8528) 320.391082763672 > (8528) > (8528) 107 > (8528) H > (8528) 7 > (8528) MyriaScreenII > (8528) http://myriascreen.com/ > (8528) n1c2c(cccc2)c(cc1C)CNC(=O)Cc1ccc(cc1)OC > (8528) 2-(4-methoxyphenyl)-N-[(2-methyl(4-quinolyl))methyl]acetamide > (8528) 4 > (8528) 4 > (8528) 3 > (8528) -4.81540775299072 > (8528) 4.24946355819702 > (8528) 2 > (8528) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.7100 0.4900 0.0000 N 0 0 0 0 0 0 -0.8400 -0.0100 0.0000 N 0 0 0 0 0 0 -0.1000 0.6600 0.0000 C 0 0 0 0 0 0 -0.5100 1.5700 0.0000 C 0 0 0 0 0 0 -1.5000 1.4700 0.0000 N 0 0 0 0 0 0 -0.0100 2.4400 0.0000 N 0 0 0 0 0 0 0.8800 0.4500 0.0000 C 0 0 0 0 0 0 1.1900 -0.5000 0.0000 O 0 0 0 0 0 0 1.4600 -1.4700 0.0000 C 0 0 0 0 0 0 2.4600 -1.5100 0.0000 C 0 0 0 0 0 0 2.9900 -0.6600 0.0000 C 0 0 0 0 0 0 2.5300 0.2200 0.0000 F 0 0 0 0 0 0 3.9900 -0.7100 0.0000 C 0 0 0 0 0 0 4.4500 -1.6000 0.0000 C 0 0 0 0 0 0 3.9100 -2.4400 0.0000 C 0 0 0 0 0 0 2.9200 -2.4000 0.0000 C 0 0 0 0 0 0 1.5500 1.2000 0.0000 O 0 0 0 0 0 0 -2.6300 0.0800 0.0000 C 0 0 0 0 0 0 -3.4300 0.6700 0.0000 C 0 0 0 0 0 0 -4.3400 0.2700 0.0000 C 0 0 0 0 0 0 -4.4500 -0.7200 0.0000 C 0 0 0 0 0 0 -3.6400 -1.3200 0.0000 C 0 0 0 0 0 0 -2.7300 -0.9100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 1 0 7 17 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 16 2 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (8529) ST084188 > (8529) C16H13FN4O2 > (8529) 312.303375244141 > (8529) > (8529) 107 > (8529) A > (8529) 8 > (8529) MyriaScreenII > (8529) http://myriascreen.com/ > (8529) n1(nc(C(OCc2c(F)cccc2)=O)c(n1)N)c1ccccc1 > (8529) (2-fluorophenyl)methyl 5-amino-2-phenyl-1,2,3-triazole-4-carboxylate > (8529) 6 > (8529) 4 > (8529) 4 > (8529) -4.43668842315674 > (8529) 3.9927396774292 > (8529) 2 > (8529) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.0300 -0.0500 0.0000 N 0 0 0 0 0 0 -0.0300 -1.0500 0.0000 C 0 0 0 0 0 0 -0.9800 -1.3600 0.0000 O 0 0 0 0 0 0 -1.5700 -0.5500 0.0000 C 0 0 0 0 0 0 -0.9900 0.2600 0.0000 N 0 0 0 0 0 0 -2.5700 -0.5600 0.0000 C 0 0 0 0 0 0 -3.0800 0.3100 0.0000 C 0 0 0 0 0 0 -4.0800 0.3100 0.0000 C 0 0 0 0 0 0 -4.5800 -0.5600 0.0000 N 0 0 0 0 0 0 -4.0700 -1.4300 0.0000 C 0 0 0 0 0 0 -3.0700 -1.4200 0.0000 C 0 0 0 0 0 0 0.7800 -1.6300 0.0000 S 0 0 0 0 0 0 0.7800 0.5500 0.0000 C 0 0 0 0 0 0 1.6800 0.1400 0.0000 N 0 0 0 0 0 0 2.6500 0.4100 0.0000 C 0 0 0 0 0 0 3.3600 -0.3000 0.0000 N 0 0 0 0 0 0 4.3200 -0.0400 0.0000 C 0 0 0 0 0 0 4.5800 0.9300 0.0000 C 0 0 0 0 0 0 3.8600 1.6300 0.0000 C 0 0 0 0 0 0 2.9000 1.3600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (8530) ST084222 > (8530) C13H11N5OS > (8530) 285.329437255859 > (8530) > (8530) 107 > (8530) B > (8530) 8 > (8530) MyriaScreenII > (8530) http://myriascreen.com/ > (8530) n1(c(oc(n1)c1ccncc1)=S)CNc1ncccc1 > (8530) 5-(4-pyridyl)-3-[(2-pyridylamino)methyl]-1,3,4-oxadiazoline-2-thione > (8530) 6 > (8530) 4 > (8530) 2 > (8530) -3.00435829162598 > (8530) -0.775249898433685 > (8530) 1 > (8530) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 3.0300 0.6000 0.0000 C 0 0 0 0 0 0 2.1600 1.1000 0.0000 C 0 0 0 0 0 0 1.3000 0.6000 0.0000 N 0 0 0 0 0 0 0.4300 1.1000 0.0000 C 0 0 0 0 0 0 -0.4400 0.6000 0.0000 C 0 0 0 0 0 0 -1.3000 1.1000 0.0000 C 0 0 0 0 0 0 -2.1700 0.6000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.4000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.9000 0.0000 N 0 0 0 0 0 0 -3.1400 -1.8900 0.0000 C 0 0 0 0 0 0 -4.1200 -2.1000 0.0000 C 0 0 0 0 0 0 -4.6200 -1.2300 0.0000 C 0 0 0 0 0 0 -3.9500 -0.4900 0.0000 C 0 0 0 0 0 0 -1.3000 -0.9000 0.0000 C 0 0 0 0 0 0 -0.4400 -0.4000 0.0000 C 0 0 0 0 0 0 2.1600 2.1000 0.0000 O 0 0 0 0 0 0 3.1300 -0.3900 0.0000 C 0 0 0 0 0 0 4.1200 -0.6000 0.0000 O 0 0 0 0 0 0 4.6200 0.2700 0.0000 C 0 0 0 0 0 0 3.9400 1.0100 0.0000 C 0 0 0 0 0 0 2.2700 -0.8900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 2 0 1 20 1 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 15 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 14 1 0 9 10 1 0 9 13 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 17 18 1 0 17 21 1 0 18 19 1 0 19 20 2 0 M END > (8531) ST084240 > (8531) C17H16N2O2 > (8531) 280.326324462891 > (8531) > (8531) 107 > (8531) C > (8531) 8 > (8531) MyriaScreenII > (8531) http://myriascreen.com/ > (8531) c1(C(NCc2ccc(n3cccc3)cc2)=O)c(occ1)C > (8531) (2-methyl(3-furyl))-N-[(4-pyrrolylphenyl)methyl]carboxamide > (8531) 4 > (8531) 4 > (8531) 2 > (8531) -4.52874422073364 > (8531) 4.18537092208862 > (8531) 2 > (8531) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.0300 0.3500 0.0000 C 0 0 0 0 0 0 -1.5300 -0.5100 0.0000 N 0 0 0 0 0 0 -2.5100 -0.3000 0.0000 N 0 0 0 0 0 0 -2.6100 0.7000 0.0000 C 0 0 0 0 0 0 -1.7100 1.0900 0.0000 C 0 0 0 0 0 0 -3.4800 1.2000 0.0000 C 0 0 0 0 0 0 -1.2700 -1.4800 0.0000 C 0 0 0 0 0 0 -1.9800 -2.1900 0.0000 C 0 0 0 0 0 0 -1.7100 -3.1400 0.0000 C 0 0 0 0 0 0 -2.4500 -3.8200 0.0000 F 0 0 0 0 0 0 -0.7400 -3.4100 0.0000 C 0 0 0 0 0 0 -0.0400 -2.7000 0.0000 C 0 0 0 0 0 0 -0.3000 -1.7400 0.0000 C 0 0 0 0 0 0 -0.0300 0.3500 0.0000 N 0 0 0 0 0 0 0.4700 1.2200 0.0000 C 0 0 0 0 0 0 1.4600 1.2200 0.0000 C 0 0 0 0 0 0 1.9700 2.0800 0.0000 C 0 0 0 0 0 0 1.4600 2.9500 0.0000 O 0 0 0 0 0 0 1.9600 3.8200 0.0000 C 0 0 0 0 0 0 2.9800 2.0800 0.0000 C 0 0 0 0 0 0 3.4800 1.2200 0.0000 C 0 0 0 0 0 0 2.9700 0.3500 0.0000 C 0 0 0 0 0 0 1.9700 0.3500 0.0000 C 0 0 0 0 0 0 -0.0300 2.0800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 14 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 4 6 1 0 7 8 2 0 7 13 1 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 15 24 2 0 16 17 1 0 16 23 2 0 17 18 1 0 17 20 2 0 18 19 1 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (8532) ST084249 > (8532) C18H16FN3O2 > (8532) 325.342468261719 > (8532) > (8532) 107 > (8532) D > (8532) 8 > (8532) MyriaScreenII > (8532) http://myriascreen.com/ > (8532) c1(n(nc(c1)C)c1cc(F)ccc1)NC(c1c(OC)cccc1)=O > (8532) N-[1-(3-fluorophenyl)-3-methylpyrazol-5-yl](2-methoxyphenyl)carboxamide > (8532) 5 > (8532) 4 > (8532) 2 > (8532) -4.70424890518188 > (8532) 4.36284208297729 > (8532) 2 > (8532) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.6900 -1.0100 0.0000 C 0 0 0 0 0 0 -1.0000 -0.0400 0.0000 C 0 0 0 0 0 0 -1.9800 -0.0400 0.0000 C 0 0 0 0 0 0 -2.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.4900 -1.5700 0.0000 S 0 0 0 0 0 0 -3.2700 -1.3100 0.0000 N 0 0 0 0 0 0 -2.5500 0.7700 0.0000 C 0 0 0 0 0 0 -3.5400 0.7900 0.0000 S 0 0 0 0 0 0 -3.8400 1.7600 0.0000 C 0 0 0 0 0 0 -3.0000 2.3300 0.0000 C 0 0 0 0 0 0 -2.2100 1.7200 0.0000 C 0 0 0 0 0 0 -0.4100 0.7700 0.0000 C 0 0 0 0 0 0 0.1600 1.5900 0.0000 N 0 0 0 0 0 0 0.2600 -1.3400 0.0000 N 0 0 0 0 0 0 1.0200 -0.6700 0.0000 C 0 0 0 0 0 0 0.8200 0.2900 0.0000 O 0 0 0 0 0 0 1.9700 -1.0100 0.0000 C 0 0 0 0 0 0 2.1600 -2.0000 0.0000 C 0 0 0 0 0 0 3.0900 -2.3300 0.0000 C 0 0 0 0 0 0 3.8400 -1.6500 0.0000 C 0 0 0 0 0 0 3.6500 -0.6900 0.0000 C 0 0 0 0 0 0 2.7000 -0.3600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 6 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 3 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (8533) ST084269 > (8533) C16H11N3OS2 > (8533) 325.414947509766 > (8533) > (8533) 107 > (8533) E > (8533) 8 > (8533) MyriaScreenII > (8533) http://myriascreen.com/ > (8533) c1(c(c(c2sccc2)c(s1)N)C#N)NC(=O)c1ccccc1 > (8533) N-(5-amino-3-cyano-4-(2-thienyl)(2-thienyl))benzamide > (8533) 4 > (8533) 4 > (8533) 1 > (8533) -4.29599380493164 > (8533) 3.4270350933075 > (8533) 1 > (8533) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.8800 0.4900 0.0000 C 0 0 0 0 0 0 -1.8400 0.7500 0.0000 C 0 0 0 0 0 0 -2.3800 -0.1000 0.0000 C 0 0 0 0 0 0 -1.7400 -0.8700 0.0000 O 0 0 0 0 0 0 -0.8200 -0.5000 0.0000 C 0 0 0 0 0 0 0.0200 -1.0400 0.0000 C 0 0 0 0 0 0 0.9100 -0.5800 0.0000 N 0 0 0 0 0 0 1.7500 -1.1200 0.0000 C 0 0 0 0 0 0 2.6400 -0.6600 0.0000 C 0 0 0 0 0 0 3.4800 -1.2000 0.0000 C 0 0 0 0 0 0 4.3700 -0.7300 0.0000 C 0 0 0 0 0 0 4.4100 0.2700 0.0000 C 0 0 0 0 0 0 3.5600 0.8100 0.0000 C 0 0 0 0 0 0 2.6800 0.3400 0.0000 C 0 0 0 0 0 0 5.3000 0.7300 0.0000 O 0 0 0 0 0 0 5.3400 1.7300 0.0000 C 0 0 0 0 0 0 1.7100 -2.1200 0.0000 O 0 0 0 0 0 0 -3.3600 -0.2500 0.0000 C 0 0 0 0 0 0 -4.0000 0.5300 0.0000 C 0 0 0 0 0 0 -4.9900 0.3700 0.0000 C 0 0 0 0 0 0 -5.3400 -0.5700 0.0000 C 0 0 0 0 0 0 -4.7100 -1.3500 0.0000 C 0 0 0 0 0 0 -3.7200 -1.1900 0.0000 C 0 0 0 0 0 0 -0.1100 1.1300 0.0000 C 0 0 0 0 0 0 -0.2700 2.1200 0.0000 O 0 0 0 0 0 0 0.8300 0.7800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 24 1 0 2 3 2 0 3 4 1 0 3 18 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 24 25 2 0 24 26 1 0 M END > (8534) ST084279 > (8534) C20H17NO5 > (8534) 351.358734130859 > (8534) > (8534) 107 > (8534) F > (8534) 8 > (8534) MyriaScreenII > (8534) http://myriascreen.com/ > (8534) c1(cc(c2ccccc2)oc1CNC(c1ccc(cc1)OC)=O)C(=O)O > (8534) 2-{[(4-methoxyphenyl)carbonylamino]methyl}-5-phenylfuran-3-carboxylic acid > (8534) 6 > (8534) 4 > (8534) 4 > (8534) -4.65175199508667 > (8534) 4.36516714096069 > (8534) 5 > (8534) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.4000 0.9800 0.0000 C 0 0 0 0 0 0 0.4000 1.9800 0.0000 C 0 0 0 0 0 0 1.2100 2.5700 0.0000 C 0 0 0 0 0 0 0.9000 3.5200 0.0000 C 0 0 0 0 0 0 -0.1000 3.5200 0.0000 N 0 0 0 0 0 0 -0.4000 2.5700 0.0000 N 0 0 0 0 0 0 -1.2700 2.0700 0.0000 C 0 0 0 0 0 0 -2.1400 2.5700 0.0000 C 0 0 0 0 0 0 -0.4600 0.4800 0.0000 O 0 0 0 0 0 0 1.2700 0.4800 0.0000 N 0 0 0 0 0 0 1.2700 -0.5200 0.0000 C 0 0 0 0 0 0 2.1400 -1.0200 0.0000 C 0 0 0 0 0 0 2.1400 -2.0200 0.0000 C 0 0 0 0 0 0 1.2700 -2.5200 0.0000 C 0 0 0 0 0 0 0.4000 -2.0200 0.0000 C 0 0 0 0 0 0 -0.4600 -2.5200 0.0000 C 0 0 0 0 0 0 -0.4600 -3.5200 0.0000 C 0 0 0 0 0 0 -1.3300 -2.0200 0.0000 O 0 0 0 0 0 0 0.4000 -1.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 1 0 11 12 1 0 11 19 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 19 1 0 16 17 1 0 16 18 2 0 M END > (8535) ST084288 > (8535) C14H15N3O2 > (8535) 257.292114257813 > (8535) > (8535) 107 > (8535) G > (8535) 8 > (8535) MyriaScreenII > (8535) http://myriascreen.com/ > (8535) C(=O)(c1n(ncc1)CC)Nc1cccc(c1)C(C)=O > (8535) N-(3-acetylphenyl)(1-ethylpyrazol-5-yl)carboxamide > (8535) 5 > (8535) 4 > (8535) 3 > (8535) -3.79420590400696 > (8535) 2.3617856502533 > (8535) 2 > (8535) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.4300 -0.6500 0.0000 C 0 0 0 0 0 0 -0.4400 -1.1500 0.0000 C 0 0 0 0 0 0 -1.3100 -0.6500 0.0000 C 0 0 0 0 0 0 -1.3100 0.3500 0.0000 C 0 0 0 0 0 0 -0.4400 0.8500 0.0000 C 0 0 0 0 0 0 0.4300 0.3500 0.0000 C 0 0 0 0 0 0 1.2900 0.8500 0.0000 N 0 0 0 0 0 0 2.1600 0.3500 0.0000 C 0 0 0 0 0 0 3.0200 0.8500 0.0000 C 0 0 0 0 0 0 3.0200 1.8500 0.0000 C 0 0 0 0 0 0 3.8900 2.3500 0.0000 C 0 0 0 0 0 0 4.7600 1.8500 0.0000 C 0 0 0 0 0 0 4.7600 0.8500 0.0000 C 0 0 0 0 0 0 3.8900 0.3500 0.0000 C 0 0 0 0 0 0 3.8900 -0.6500 0.0000 F 0 0 0 0 0 0 2.1600 -0.6500 0.0000 O 0 0 0 0 0 0 -2.1700 -1.1500 0.0000 C 0 0 0 0 0 0 -3.0900 -0.7400 0.0000 N 0 0 0 0 0 0 -3.7600 -1.4900 0.0000 C 0 0 0 0 0 0 -4.7600 -1.4900 0.0000 C 0 0 0 0 0 0 -3.2600 -2.3500 0.0000 O 0 0 0 0 0 0 -2.2800 -2.1400 0.0000 N 0 0 0 0 0 0 1.2900 -1.1500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 3 4 2 0 3 17 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 1 0 M END > (8536) ST084290 > (8536) C17H14FN3O2 > (8536) 311.315582275391 > (8536) > (8536) 107 > (8536) H > (8536) 8 > (8536) MyriaScreenII > (8536) http://myriascreen.com/ > (8536) c1(cc(ccc1NC(c1c(cccc1)F)=O)c1noc(n1)C)C > (8536) (2-fluorophenyl)-N-[2-methyl-4-(5-methyl(1,2,4-oxadiazol-3-yl))phenyl]carboxam ide > (8536) 5 > (8536) 4 > (8536) 2 > (8536) -4.26172590255737 > (8536) 3.29060125350952 > (8536) 2 > (8536) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -4.3300 -0.4300 0.0000 C 0 0 0 0 0 0 -4.3300 -1.4300 0.0000 C 0 0 0 0 0 0 -3.4600 -1.9300 0.0000 C 0 0 0 0 0 0 -2.6000 -1.4300 0.0000 C 0 0 0 0 0 0 -2.6000 -0.4300 0.0000 C 0 0 0 0 0 0 -3.4600 0.0800 0.0000 C 0 0 0 0 0 0 -1.7300 0.0700 0.0000 C 0 0 0 0 0 0 -0.8200 -0.3400 0.0000 N 0 0 0 0 0 0 -0.1500 0.4000 0.0000 N 0 0 0 0 0 0 -0.6500 1.2700 0.0000 N 0 0 0 0 0 0 -1.6300 1.0600 0.0000 N 0 0 0 0 0 0 0.8500 0.2900 0.0000 C 0 0 0 0 0 0 1.4300 1.0600 0.0000 C 0 0 0 0 0 0 0.9200 1.9300 0.0000 O 0 0 0 0 0 0 2.4300 1.0000 0.0000 N 0 0 0 0 0 0 2.8800 0.1000 0.0000 C 0 0 0 0 0 0 3.8800 0.0400 0.0000 C 0 0 0 0 0 0 4.3300 -0.8500 0.0000 C 0 0 0 0 0 0 2.3300 -0.7300 0.0000 C 0 0 0 0 0 0 1.3300 -0.6700 0.0000 C 0 0 0 0 0 0 3.2000 1.0500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.9300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 22 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 16 19 1 0 16 21 1 0 17 18 3 0 19 20 1 0 M END > (8537) ST084295 > (8537) C16H19N5O > (8537) 297.359954833984 > (8537) > (8537) 107 > (8537) A > (8537) 9 > (8537) MyriaScreenII > (8537) http://myriascreen.com/ > (8537) c1ccc(c(c2nnn(CC(=O)NC(C#C)(CC)C)n2)c1)C > (8537) N-(1-ethyl-1-methylprop-2-ynyl)-2-[5-(2-methylphenyl)(1,2,3,4-tetraazol-2-yl)] acetamide > (8537) 6 > (8537) 4 > (8537) 5 > (8537) -4.26257610321045 > (8537) 3.16275119781494 > (8537) 1 > (8537) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.9500 -0.5600 0.0000 C 0 0 0 0 0 0 -1.8200 -0.0600 0.0000 C 0 0 0 0 0 0 -1.8200 0.9300 0.0000 C 0 0 0 0 0 0 -2.6800 1.4300 0.0000 C 0 0 0 0 0 0 -3.5500 0.9300 0.0000 C 0 0 0 0 0 0 -3.5500 -0.0700 0.0000 C 0 0 0 0 0 0 -2.6800 -0.5600 0.0000 C 0 0 0 0 0 0 -4.4100 1.4300 0.0000 F 0 0 0 0 0 0 -0.0400 -0.0700 0.0000 N 0 0 0 0 0 0 0.9100 -0.3800 0.0000 C 0 0 0 0 0 0 1.5000 0.4300 0.0000 C 0 0 0 0 0 0 0.9100 1.2400 0.0000 C 0 0 0 0 0 0 1.4100 2.1100 0.0000 C 0 0 0 0 0 0 -0.0400 0.9300 0.0000 N 0 0 0 0 0 0 1.4100 -1.2400 0.0000 N 0 0 0 0 0 0 2.4100 -1.2400 0.0000 C 0 0 0 0 0 0 2.9100 -0.3800 0.0000 C 0 0 0 0 0 0 2.4100 0.4900 0.0000 C 0 0 0 0 0 0 2.9100 1.3500 0.0000 N 0 0 0 0 0 0 3.9100 1.3500 0.0000 C 0 0 0 0 0 0 4.4100 0.4900 0.0000 C 0 0 0 0 0 0 3.9100 -0.3800 0.0000 N 0 0 0 0 0 0 2.9100 -2.1100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 9 10 1 0 9 14 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 1 0 12 14 2 0 15 16 1 0 16 17 1 0 16 23 2 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (8538) ST084304 > (8538) C16H14FN5O > (8538) 311.318664550781 > (8538) > (8538) 107 > (8538) B > (8538) 9 > (8538) MyriaScreenII > (8538) http://myriascreen.com/ > (8538) C(c1ccc(cc1)F)n1nc(cc1NC(=O)c1cnccn1)C > (8538) N-{1-[(4-fluorophenyl)methyl]-3-methylpyrazol-5-yl}pyrazin-2-ylcarboxamide > (8538) 6 > (8538) 4 > (8538) 2 > (8538) -4.00402927398682 > (8538) 2.28201389312744 > (8538) 1 > (8538) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.2800 0.6000 0.0000 C 0 0 0 0 0 0 1.2100 0.9800 0.0000 N 0 0 0 0 0 0 1.8600 0.2100 0.0000 C 0 0 0 0 0 0 1.3300 -0.6400 0.0000 N 0 0 0 0 0 0 0.3500 -0.3900 0.0000 O 0 0 0 0 0 0 2.8500 0.2800 0.0000 C 0 0 0 0 0 0 3.4100 -0.5500 0.0000 C 0 0 0 0 0 0 4.4100 -0.4800 0.0000 C 0 0 0 0 0 0 4.9700 -1.3100 0.0000 O 0 0 0 0 0 0 4.5300 -2.2100 0.0000 C 0 0 0 0 0 0 4.8500 0.4200 0.0000 C 0 0 0 0 0 0 4.2900 1.2500 0.0000 C 0 0 0 0 0 0 3.2900 1.1800 0.0000 C 0 0 0 0 0 0 -0.5600 1.1300 0.0000 C 0 0 0 0 0 0 -1.4500 0.6600 0.0000 N 0 0 0 0 0 0 -2.2900 1.2100 0.0000 C 0 0 0 0 0 0 -3.1800 0.7600 0.0000 C 0 0 0 0 0 0 -4.0100 1.3100 0.0000 C 0 0 0 0 0 0 -4.9000 0.8800 0.0000 C 0 0 0 0 0 0 -4.9700 -0.1200 0.0000 C 0 0 0 0 0 0 -4.1400 -0.6800 0.0000 C 0 0 0 0 0 0 -3.2500 -0.2300 0.0000 C 0 0 0 0 0 0 -2.2300 2.2100 0.0000 C 0 0 0 0 0 0 -0.5300 2.1300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 2 0 6 13 1 0 7 8 1 0 8 9 1 0 8 11 2 0 9 10 1 0 11 12 1 0 12 13 2 0 14 15 1 0 14 24 2 0 15 16 1 0 16 17 1 0 16 23 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (8539) ST084309 > (8539) C18H17N3O3 > (8539) 323.351409912109 > (8539) > (8539) 107 > (8539) C > (8539) 9 > (8539) MyriaScreenII > (8539) http://myriascreen.com/ > (8539) c1(nc(c2cc(OC)ccc2)no1)C(NC(c1ccccc1)C)=O > (8539) [3-(3-methoxyphenyl)(1,2,4-oxadiazol-5-yl)]-N-(phenylethyl)carboxamide > (8539) 6 > (8539) 4 > (8539) 4 > (8539) -4.18615913391113 > (8539) 2.70542168617249 > (8539) 3 > (8539) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.7200 1.6600 0.0000 C 0 0 0 0 0 0 -2.5800 1.1600 0.0000 N 0 0 0 0 0 0 -2.3800 0.1800 0.0000 C 0 0 0 0 0 0 -1.3800 0.0700 0.0000 C 0 0 0 0 0 0 -0.9700 0.9900 0.0000 N 0 0 0 0 0 0 -0.8800 -0.7900 0.0000 C 0 0 0 0 0 0 0.1200 -0.7900 0.0000 N 0 0 0 0 0 0 0.8200 -1.5000 0.0000 C 0 0 0 0 0 0 1.7800 -1.2400 0.0000 C 0 0 0 0 0 0 2.4900 -1.9400 0.0000 C 0 0 0 0 0 0 3.4500 -1.6700 0.0000 Cl 0 0 0 0 0 0 2.2300 -2.9100 0.0000 C 0 0 0 0 0 0 1.2600 -3.1700 0.0000 C 0 0 0 0 0 0 0.5600 -2.4600 0.0000 C 0 0 0 0 0 0 -3.4500 1.6600 0.0000 C 0 0 0 0 0 0 -3.4500 2.6600 0.0000 C 0 0 0 0 0 0 -2.5800 3.1700 0.0000 C 0 0 0 0 0 0 -1.7200 2.6600 0.0000 C 0 0 0 0 0 0 -0.8500 3.1700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (8540) ST084314 > (8540) C15H14ClN3 > (8540) 271.749084472656 > (8540) > (8540) 107 > (8540) D > (8540) 9 > (8540) MyriaScreenII > (8540) http://myriascreen.com/ > (8540) c12n(cc(n1)CNc1cc(Cl)ccc1)cccc2C > (8540) (3-chlorophenyl)[(8-methyl(4-hydroimidazo[1,2-a]pyridin-2-yl))methyl]amine > (8540) 3 > (8540) 4 > (8540) 2 > (8540) -4.71646928787231 > (8540) 4.95340824127197 > (8540) 0 > (8540) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 1.5900 0.0700 0.0000 N 0 0 0 0 0 0 2.5900 0.0700 0.0000 N 0 0 0 0 0 0 2.9000 1.0200 0.0000 C 0 0 0 0 0 0 2.0900 1.6100 0.0000 C 0 0 0 0 0 0 1.2800 1.0200 0.0000 C 0 0 0 0 0 0 3.8500 1.3200 0.0000 C 0 0 0 0 0 0 4.5900 0.6600 0.0000 O 0 0 0 0 0 0 4.3800 -0.3200 0.0000 C 0 0 0 0 0 0 4.0600 2.3000 0.0000 O 0 0 0 0 0 0 1.0000 -0.7400 0.0000 C 0 0 0 0 0 0 0.0100 -0.6300 0.0000 C 0 0 0 0 0 0 -0.5800 -1.4400 0.0000 N 0 0 0 0 0 0 -1.5800 -1.4300 0.0000 C 0 0 0 0 0 0 -2.0800 -0.5600 0.0000 C 0 0 0 0 0 0 -3.0800 -0.5500 0.0000 C 0 0 0 0 0 0 -3.5900 -1.4200 0.0000 C 0 0 0 0 0 0 -3.0900 -2.2900 0.0000 C 0 0 0 0 0 0 -2.0900 -2.3000 0.0000 C 0 0 0 0 0 0 -4.5900 -1.4100 0.0000 C 0 0 0 0 0 0 -1.5700 0.3000 0.0000 C 0 0 0 0 0 0 -0.4000 0.2800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 6 9 2 0 7 8 1 0 10 11 1 0 11 12 1 0 11 21 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 20 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (8541) ST084355 > (8541) C15H17N3O3 > (8541) 287.318389892578 > (8541) > (8541) 107 > (8541) E > (8541) 9 > (8541) MyriaScreenII > (8541) http://myriascreen.com/ > (8541) n1(ccc(C(OC)=O)n1)CC(Nc1c(cc(cc1)C)C)=O > (8541) methyl 1-{[N-(2,4-dimethylphenyl)carbamoyl]methyl}pyrazole-3-carboxylate > (8541) 6 > (8541) 4 > (8541) 4 > (8541) -3.87499356269836 > (8541) 2.22572493553162 > (8541) 3 > (8541) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.7700 -0.3100 0.0000 C 0 0 0 0 0 0 -0.7700 0.6900 0.0000 C 0 0 0 0 0 0 -1.6400 1.1900 0.0000 C 0 0 0 0 0 0 -2.5000 0.6900 0.0000 C 0 0 0 0 0 0 -2.5000 -0.3100 0.0000 C 0 0 0 0 0 0 -1.6400 -0.8100 0.0000 C 0 0 0 0 0 0 -3.3700 -0.8100 0.0000 C 0 0 0 0 0 0 -3.3700 -1.8100 0.0000 C 0 0 0 0 0 0 -4.2400 -0.3100 0.0000 O 0 0 0 0 0 0 0.1000 -0.8100 0.0000 N 0 0 0 0 0 0 0.9600 -0.3100 0.0000 C 0 0 0 0 0 0 1.8300 -0.8100 0.0000 C 0 0 0 0 0 0 2.7000 -0.3100 0.0000 N 0 0 0 0 0 0 2.7000 0.6900 0.0000 C 0 0 0 0 0 0 3.6500 1.0000 0.0000 C 0 0 0 0 0 0 4.2400 0.1900 0.0000 C 0 0 0 0 0 0 3.6500 -0.6200 0.0000 N 0 0 0 0 0 0 4.2100 1.8100 0.0000 I 0 0 0 0 0 0 0.9600 0.6900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 10 11 1 0 11 12 1 0 11 19 2 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (8542) ST084386 > (8542) C13H12IN3O2 > (8542) 369.161773681641 > (8542) > (8542) 107 > (8542) F > (8542) 9 > (8542) MyriaScreenII > (8542) http://myriascreen.com/ > (8542) c1(cc(ccc1)C(C)=O)NC(=O)Cn1ncc(c1)I > (8542) N-(3-acetylphenyl)-2-(4-iodopyrazolyl)acetamide > (8542) 5 > (8542) 4 > (8542) 3 > (8542) -3.86917233467102 > (8542) 2.12403845787048 > (8542) 2 > (8542) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.0000 -0.8700 0.0000 C 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 -2.5000 0.0000 0.0000 C 0 0 0 0 0 0 -3.0000 -0.8700 0.0000 C 0 0 0 0 0 0 -2.5000 -1.7300 0.0000 C 0 0 0 0 0 0 -1.5000 -1.7300 0.0000 C 0 0 0 0 0 0 -1.0000 0.8700 0.0000 C 0 0 0 0 0 0 0.0000 0.8700 0.0000 C 0 0 0 0 0 0 0.5000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.8700 0.0000 N 0 0 0 0 0 0 0.5000 -1.7300 0.0000 C 0 0 0 0 0 0 1.5000 -1.7300 0.0000 C 0 0 0 0 0 0 2.0000 -0.8600 0.0000 O 0 0 0 0 0 0 3.0000 -0.8600 0.0000 C 0 0 0 0 0 0 -1.5000 1.7300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 7 15 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (8543) ST084407 > (8543) C12H22ClNO > (8543) 231.765518188477 > (8543) HCl > (8543) 107 > (8543) G > (8543) 9 > (8543) MyriaScreenII > (8543) http://myriascreen.com/ > (8543) COCCN1C2C(CCCC2)C(CC1)Cl > (8543) 2-(5-chloro-2-azabicyclo[4.4.0]dec-2-yl)-1-methoxyethane > (8543) 2 > (8543) 4 > (8543) 3 > (8543) -3.95122814178467 > (8543) 2.94216799736023 > (8543) 1 > (8543) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.2100 -1.6700 0.0000 C 0 0 0 0 0 0 -0.6200 -0.8700 0.0000 C 0 0 0 0 0 0 -1.2100 -0.0600 0.0000 C 0 0 0 0 0 0 -2.1600 -0.3700 0.0000 N 0 0 0 0 0 0 -3.0200 0.1300 0.0000 C 0 0 0 0 0 0 -3.8800 -0.3800 0.0000 C 0 0 0 0 0 0 -3.0200 1.1300 0.0000 C 0 0 0 0 0 0 -2.1600 -1.3700 0.0000 N 0 0 0 0 0 0 0.3800 -0.8700 0.0000 N 0 0 0 0 0 0 0.8800 0.0000 0.0000 C 0 0 0 0 0 0 1.8800 0.0000 0.0000 C 0 0 0 0 0 0 2.3800 -0.8700 0.0000 C 0 0 0 0 0 0 3.3800 -0.8700 0.0000 C 0 0 0 0 0 0 3.8800 0.0000 0.0000 C 0 0 0 0 0 0 3.3800 0.8700 0.0000 C 0 0 0 0 0 0 2.3800 0.8700 0.0000 C 0 0 0 0 0 0 1.8800 1.7300 0.0000 F 0 0 0 0 0 0 1.8800 -1.7300 0.0000 F 0 0 0 0 0 0 0.3800 0.8700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 2 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 1 0 9 10 1 0 10 11 1 0 10 19 2 0 11 12 2 0 11 16 1 0 12 13 1 0 12 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (8544) ST084424 > (8544) C13H13F2N3O > (8544) 265.262634277344 > (8544) > (8544) 107 > (8544) H > (8544) 9 > (8544) MyriaScreenII > (8544) http://myriascreen.com/ > (8544) c1nn(cc1NC(=O)c1c(cccc1F)F)C(C)C > (8544) (2,6-difluorophenyl)-N-[1-(methylethyl)pyrazol-4-yl]carboxamide > (8544) 4 > (8544) 4 > (8544) 1 > (8544) -3.90176916122437 > (8544) 2.89472436904907 > (8544) 1 > (8544) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -3.0800 -0.0700 0.0000 C 0 0 0 0 0 0 -2.2000 -0.5600 0.0000 N 0 0 0 0 0 0 -1.3500 -0.0700 0.0000 C 0 0 0 0 0 0 -0.4700 -0.5600 0.0000 C 0 0 0 0 0 0 -0.4700 -1.5500 0.0000 N 0 0 0 0 0 0 -1.3500 -2.0600 0.0000 C 0 0 0 0 0 0 -2.2000 -1.5500 0.0000 C 0 0 0 0 0 0 0.4100 -2.0600 0.0000 C 0 0 0 0 0 0 1.2900 -1.5700 0.0000 C 0 0 0 0 0 0 2.1600 -1.0600 0.0000 C 0 0 0 0 0 0 3.0400 -0.5800 0.0000 C 0 0 0 0 0 0 3.9200 -0.0700 0.0000 C 0 0 0 0 0 0 3.9200 0.9300 0.0000 C 0 0 0 0 0 0 4.7800 1.4300 0.0000 C 0 0 0 0 0 0 5.6600 0.9300 0.0000 C 0 0 0 0 0 0 5.6400 -0.0700 0.0000 C 0 0 0 0 0 0 4.7800 -0.5800 0.0000 C 0 0 0 0 0 0 2.5400 0.3200 0.0000 C 0 0 0 0 0 0 3.0400 1.1800 0.0000 C 0 0 0 0 0 0 2.5400 2.0400 0.0000 C 0 0 0 0 0 0 1.5400 2.0600 0.0000 C 0 0 0 0 0 0 1.0500 1.1800 0.0000 C 0 0 0 0 0 0 1.5400 0.3200 0.0000 C 0 0 0 0 0 0 3.5500 -1.4500 0.0000 O 0 0 0 0 0 0 -3.9400 -0.6000 0.0000 O 0 0 0 0 0 0 -3.1000 0.9300 0.0000 C 0 0 0 0 0 0 -2.2500 1.4400 0.0000 C 0 0 0 0 0 0 -2.2900 2.4200 0.0000 C 0 0 0 0 0 0 -3.1400 2.9000 0.0000 C 0 0 0 0 0 0 -3.9900 2.4000 0.0000 C 0 0 0 0 0 0 -3.9700 1.4000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 25 2 0 1 26 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 3 0 10 11 1 0 11 12 1 0 11 18 1 0 11 24 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 26 27 1 0 26 31 2 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 M END > (8545) ST084429 > (8545) C27H26N2O2 > (8545) 410.515716552734 > (8545) > (8545) 107 > (8545) A > (8545) 10 > (8545) MyriaScreenII > (8545) http://myriascreen.com/ > (8545) C(N1CCN(CC1)CC#CC(c1ccccc1)(c1ccccc1)O)(=O)c1ccccc1 > (8545) 4-(4-hydroxy-4,4-diphenylbut-2-ynyl)piperazinyl phenyl ketone > (8545) 4 > (8545) 4 > (8545) 1 > (8545) -5.50887203216553 > (8545) 5.02034425735474 > (8545) 2 > (8545) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.0900 1.7600 0.0000 C 0 0 0 0 0 0 0.7800 1.2600 0.0000 C 0 0 0 0 0 0 0.7800 0.2400 0.0000 C 0 0 0 0 0 0 -0.0900 -0.2600 0.0000 C 0 0 0 0 0 0 -0.1100 -1.2600 0.0000 C 0 0 0 0 0 0 0.7600 -1.7600 0.0000 C 0 0 0 0 0 0 0.7600 -2.7600 0.0000 C 0 0 0 0 0 0 -0.1100 -3.2600 0.0000 C 0 0 0 0 0 0 -0.9800 -2.7600 0.0000 C 0 0 0 0 0 0 -0.9800 -1.7600 0.0000 C 0 0 0 0 0 0 1.6500 -0.2600 0.0000 Cl 0 0 0 0 0 0 1.6700 1.7600 0.0000 N 0 0 0 0 0 0 2.5400 1.2600 0.0000 C 0 0 0 0 0 0 3.3900 1.7600 0.0000 C 0 0 0 0 0 0 3.3900 2.7600 0.0000 O 0 0 0 0 0 0 2.5400 3.2600 0.0000 C 0 0 0 0 0 0 1.6700 2.7600 0.0000 C 0 0 0 0 0 0 -0.9600 1.2600 0.0000 N 0 0 0 0 0 0 -1.8200 1.7500 0.0000 C 0 0 0 0 0 0 -1.9600 2.7600 0.0000 C 0 0 0 0 0 0 -2.9500 2.9200 0.0000 C 0 0 0 0 0 0 -3.3900 2.0600 0.0000 C 0 0 0 0 0 0 -2.7100 1.3400 0.0000 C 0 0 0 0 0 0 -0.1000 2.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 24 2 0 2 3 1 0 2 12 1 0 3 4 2 0 3 11 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 19 20 1 0 19 23 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (8546) ST084432 > (8546) C19H25ClN2O2 > (8546) 348.872467041016 > (8546) > (8546) 107 > (8546) B > (8546) 10 > (8546) MyriaScreenII > (8546) http://myriascreen.com/ > (8546) C(C(\C(=C\c1ccccc1)Cl)N1CCOCC1)(NC1CCCC1)=O > (8546) (3Z)-3-chloro-N-cyclopentyl-2-morpholin-4-yl-4-phenylbut-3-enamide > (8546) 4 > (8546) 4 > (8546) 3 > (8546) -4.83267974853516 > (8546) 4.24770164489746 > (8546) 2 > (8546) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 2.5000 0.0000 C 0 0 0 0 0 0 -4.3300 2.0000 0.0000 C 0 0 0 0 0 0 -4.3300 1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 N 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 N 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 O 0 0 0 0 0 0 0.0000 -0.5000 0.0000 N 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 3.4600 -2.5000 0.0000 C 0 0 0 0 0 0 4.3300 -2.0000 0.0000 C 0 0 0 0 0 0 4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 S 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 23 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (8547) ST084448 > (8547) C19H21N3OS > (8547) 339.461364746094 > (8547) > (8547) 107 > (8547) C > (8547) 10 > (8547) MyriaScreenII > (8547) http://myriascreen.com/ > (8547) c12c(cccc2)CN(C(N1CC(NCCc1ccccc1)=O)=S)C > (8547) 2-(3-methyl-2-thioxo(1,3,4-trihydroquinazolinyl))-N-(2-phenylethyl)acetamide > (8547) 4 > (8547) 4 > (8547) 4 > (8547) -4.76194429397583 > (8547) 3.81743621826172 > (8547) 1 > (8547) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 2.7500 0.0000 O 0 0 0 0 0 0 0.8700 1.2500 0.0000 N 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 O 0 0 0 0 0 0 2.6000 -2.7500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 17 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 16 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 14 15 1 0 16 17 2 0 M END > (8548) ST084450 > (8548) C12H11N3O2 > (8548) 229.238357543945 > (8548) > (8548) 107 > (8548) D > (8548) 10 > (8548) MyriaScreenII > (8548) http://myriascreen.com/ > (8548) c1nnc(cc1)C(=O)Nc1cc(ccc1)OC > (8548) N-(3-methoxyphenyl)pyridazin-3-ylcarboxamide > (8548) 5 > (8548) 4 > (8548) 2 > (8548) -3.09192681312561 > (8548) 0.573834419250488 > (8548) 2 > (8548) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 1.0000 -0.4300 0.0000 C 0 0 0 0 0 0 1.5000 -1.3000 0.0000 C 0 0 0 0 0 0 2.5000 -1.3000 0.0000 C 0 0 0 0 0 0 3.0000 -0.4300 0.0000 C 0 0 0 0 0 0 2.5000 0.4300 0.0000 C 0 0 0 0 0 0 1.5000 0.4300 0.0000 C 0 0 0 0 0 0 1.0000 1.3000 0.0000 F 0 0 0 0 0 0 0.0000 -0.4300 0.0000 C 0 0 0 0 0 0 -0.5000 0.4300 0.0000 C 0 0 0 0 0 0 -1.5000 0.4300 0.0000 C 0 0 0 0 0 0 -2.0000 -0.4300 0.0000 O 0 0 0 0 0 0 -3.0000 -0.4300 0.0000 C 0 0 0 0 0 0 -2.0000 1.3000 0.0000 O 0 0 0 0 0 0 -0.5000 -1.3000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 8 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 8 14 1 0 9 10 1 0 10 11 1 0 10 13 2 0 11 12 1 0 M END > (8549) ST084458 > (8549) C10H12FNO2 > (8549) 197.209228515625 > (8549) HCl > (8549) 107 > (8549) E > (8549) 10 > (8549) MyriaScreenII > (8549) http://myriascreen.com/ > (8549) c1(ccccc1F)C(CC(OC)=O)N > (8549) methyl 3-amino-3-(2-fluorophenyl)propanoate > (8549) 3 > (8549) 4 > (8549) 4 > (8549) -3.10485863685608 > (8549) 1.32562947273254 > (8549) 2 > (8549) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.8100 -0.0200 0.0000 C 0 0 0 0 0 0 -0.5100 0.9400 0.0000 C 0 0 0 0 0 0 -1.1700 1.6800 0.0000 C 0 0 0 0 0 0 -2.1500 1.4700 0.0000 C 0 0 0 0 0 0 -2.4600 0.5200 0.0000 C 0 0 0 0 0 0 -1.7900 -0.2200 0.0000 C 0 0 0 0 0 0 -2.8200 2.2100 0.0000 I 0 0 0 0 0 0 -0.1500 -0.7600 0.0000 N 0 0 0 0 0 0 0.8300 -0.5500 0.0000 C 0 0 0 0 0 0 1.2400 0.3600 0.0000 C 0 0 0 0 0 0 2.2300 0.2600 0.0000 C 0 0 0 0 0 0 2.8200 1.0700 0.0000 O 0 0 0 0 0 0 2.4200 1.9800 0.0000 C 0 0 0 0 0 0 1.4200 2.0900 0.0000 C 0 0 0 0 0 0 0.8300 1.2800 0.0000 C 0 0 0 0 0 0 2.4400 -0.7200 0.0000 O 0 0 0 0 0 0 1.5800 -1.2200 0.0000 C 0 0 0 0 0 0 1.4700 -2.2100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 8 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 1 0 9 10 1 0 9 17 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 2 0 M END > (8550) ST084468 > (8550) C13H14INO3 > (8550) 359.16357421875 > (8550) > (8550) 107 > (8550) F > (8550) 10 > (8550) MyriaScreenII > (8550) http://myriascreen.com/ > (8550) c1(ccc(cc1)I)NC1C2C(OCCC2)OC1=O > (8550) 7-[(4-iodophenyl)amino]-2,9-dioxabicyclo[4.3.0]nonan-8-one > (8550) 4 > (8550) 4 > (8550) 1 > (8550) -4.04619407653809 > (8550) 2.92198610305786 > (8550) 3 > (8550) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.4800 -0.2300 0.0000 C 0 0 0 0 0 0 -2.3500 0.2700 0.0000 C 0 0 0 0 0 0 -3.2200 -0.2300 0.0000 C 0 0 0 0 0 0 -3.2300 -1.2300 0.0000 C 0 0 0 0 0 0 -2.3600 -1.7300 0.0000 C 0 0 0 0 0 0 -1.4900 -1.2400 0.0000 C 0 0 0 0 0 0 -4.1000 -1.7300 0.0000 I 0 0 0 0 0 0 -2.3500 1.2700 0.0000 C 0 0 0 0 0 0 -3.2100 1.7800 0.0000 O 0 0 0 0 0 0 -1.5200 1.7100 0.0000 O 0 0 0 0 0 0 -0.6100 0.2600 0.0000 N 0 0 0 0 0 0 0.2500 -0.2400 0.0000 C 0 0 0 0 0 0 1.1700 0.1600 0.0000 C 0 0 0 0 0 0 1.8400 -0.5800 0.0000 C 0 0 0 0 0 0 2.4700 0.1900 0.0000 C 0 0 0 0 0 0 3.4600 0.0300 0.0000 C 0 0 0 0 0 0 4.1000 0.8100 0.0000 C 0 0 0 0 0 0 3.7400 1.7500 0.0000 C 0 0 0 0 0 0 2.7500 1.9100 0.0000 C 0 0 0 0 0 0 2.1200 1.1300 0.0000 C 0 0 0 0 0 0 2.4700 -1.3600 0.0000 C 0 0 0 0 0 0 1.3300 -1.4500 0.0000 O 0 0 0 0 0 0 0.4300 -1.2300 0.0000 C 0 0 0 0 0 0 -0.4000 -1.9100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 1 0 8 10 2 0 11 12 1 0 12 13 1 0 12 23 1 0 13 14 1 0 14 15 1 0 14 21 1 0 14 22 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 1 0 23 24 2 0 M END > (8551) ST084469 > (8551) C18H16INO4 > (8551) 437.233856201172 > (8551) > (8551) 107 > (8551) G > (8551) 10 > (8551) MyriaScreenII > (8551) http://myriascreen.com/ > (8551) c1(c(cc(cc1)I)C(O)=O)NC1CC(c2ccccc2)(OC1=O)C > (8551) 5-iodo-2-[(5-methyl-2-oxo-5-phenyl(3-3,4,5-trihydrofuryl))amino]benzoic acid > (8551) 5 > (8551) 4 > (8551) 3 > (8551) -4.98921251296997 > (8551) 5.35353231430054 > (8551) 4 > (8551) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.3400 0.0800 0.0000 C 0 0 0 0 0 0 -3.8400 -0.7900 0.0000 C 0 0 0 0 0 0 -3.3400 -1.6600 0.0000 C 0 0 0 0 0 0 -2.3400 -1.6600 0.0000 C 0 0 0 0 0 0 -1.8400 -0.7900 0.0000 C 0 0 0 0 0 0 -2.3400 0.0700 0.0000 C 0 0 0 0 0 0 -1.8400 0.9400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7900 0.0000 O 0 0 0 0 0 0 -0.3300 0.0800 0.0000 C 0 0 0 0 0 0 0.6700 0.0800 0.0000 C 0 0 0 0 0 0 1.1600 -0.7900 0.0000 N 0 0 0 0 0 0 2.1600 -0.7800 0.0000 C 0 0 0 0 0 0 2.6600 -1.6500 0.0000 O 0 0 0 0 0 0 2.6500 0.0800 0.0000 C 0 0 0 0 0 0 3.6400 0.1900 0.0000 C 0 0 0 0 0 0 3.8400 1.1700 0.0000 C 0 0 0 0 0 0 2.9800 1.6600 0.0000 C 0 0 0 0 0 0 2.2400 0.9900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 18 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (8552) ST084498 > (8552) C15H21NO2 > (8552) 247.337280273438 > (8552) > (8552) 107 > (8552) H > (8552) 10 > (8552) MyriaScreenII > (8552) http://myriascreen.com/ > (8552) c1c(c(ccc1)OCCNC(=O)C1CCCC1)C > (8552) cyclopentyl-N-[2-(2-methylphenoxy)ethyl]carboxamide > (8552) 3 > (8552) 4 > (8552) 5 > (8552) -4.58956050872803 > (8552) 4.96918392181396 > (8552) 2 > (8552) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.2500 -0.8700 0.0000 C 0 0 0 0 0 0 1.7500 -1.7300 0.0000 C 0 0 0 0 0 0 2.7500 -1.7300 0.0000 C 0 0 0 0 0 0 3.2500 -0.8700 0.0000 C 0 0 0 0 0 0 2.7500 0.0000 0.0000 C 0 0 0 0 0 0 1.7500 0.0000 0.0000 C 0 0 0 0 0 0 1.4400 0.9500 0.0000 N 0 0 0 0 0 0 2.2500 1.5400 0.0000 O 0 0 0 0 0 0 3.0600 0.9500 0.0000 N 0 0 0 0 0 0 0.2500 -0.8700 0.0000 N 0 0 0 0 0 0 -0.2500 0.0000 0.0000 C 0 0 0 0 0 0 -1.2500 0.0000 0.0000 C 0 0 0 0 0 0 -1.7500 0.8700 0.0000 C 0 0 0 0 0 0 -2.7500 0.8700 0.0000 C 0 0 0 0 0 0 -3.2500 0.0000 0.0000 C 0 0 0 0 0 0 -2.7500 -0.8700 0.0000 C 0 0 0 0 0 0 -1.7500 -0.8700 0.0000 C 0 0 0 0 0 0 -1.2500 -1.7300 0.0000 F 0 0 0 0 0 0 -1.2500 1.7300 0.0000 F 0 0 0 0 0 0 0.2500 0.8700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 9 2 0 6 7 2 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 20 2 0 12 13 1 0 12 17 2 0 13 14 2 0 13 19 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 M END > (8553) ST084503 > (8553) C13H7F2N3O2 > (8553) 275.214416503906 > (8553) > (8553) 107 > (8553) A > (8553) 11 > (8553) MyriaScreenII > (8553) http://myriascreen.com/ > (8553) c1(cccc2c1non2)NC(=O)c1c(cccc1F)F > (8553) N-benzo[2,3-c]1,2,5-oxadiazol-4-yl(2,6-difluorophenyl)carboxamide > (8553) 5 > (8553) 4 > (8553) 0 > (8553) -3.83036637306213 > (8553) 2.78401279449463 > (8553) 2 > (8553) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.0500 -0.8700 0.0000 C 0 0 0 0 0 0 -0.4500 0.0000 0.0000 C 0 0 0 0 0 0 0.0500 0.8700 0.0000 C 0 0 0 0 0 0 1.0500 0.8700 0.0000 C 0 0 0 0 0 0 1.5500 0.0000 0.0000 C 0 0 0 0 0 0 1.0500 -0.8700 0.0000 C 0 0 0 0 0 0 2.5500 0.0000 0.0000 C 0 0 0 0 0 0 3.1400 -0.8100 0.0000 N 0 0 0 0 0 0 4.0900 -0.5000 0.0000 C 0 0 0 0 0 0 4.9500 -1.0000 0.0000 C 0 0 0 0 0 0 4.0900 0.5000 0.0000 O 0 0 0 0 0 0 3.1400 0.8100 0.0000 N 0 0 0 0 0 0 -1.4500 0.0000 0.0000 N 0 0 0 0 0 0 -1.9500 -0.8700 0.0000 C 0 0 0 0 0 0 -2.9500 -0.8700 0.0000 C 0 0 0 0 0 0 -3.4500 0.0000 0.0000 C 0 0 0 0 0 0 -2.9500 0.8700 0.0000 C 0 0 0 0 0 0 -3.4500 1.7300 0.0000 C 0 0 0 0 0 0 -4.4500 1.7300 0.0000 C 0 0 0 0 0 0 -4.9500 0.8700 0.0000 C 0 0 0 0 0 0 -4.4500 0.0000 0.0000 C 0 0 0 0 0 0 -1.4500 -1.7300 0.0000 O 0 0 0 0 0 0 -0.4500 -1.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 23 1 0 2 3 2 0 2 13 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 13 14 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (8554) ST084510 > (8554) C18H17N3O2 > (8554) 307.351989746094 > (8554) > (8554) 107 > (8554) B > (8554) 11 > (8554) MyriaScreenII > (8554) http://myriascreen.com/ > (8554) c1(c(ccc(c1)c1noc(n1)C)NC(Cc1ccccc1)=O)C > (8554) N-[2-methyl-4-(5-methyl(1,2,4-oxadiazol-3-yl))phenyl]-2-phenylacetamide > (8554) 5 > (8554) 4 > (8554) 2 > (8554) -4.38985395431519 > (8554) 3.48752450942993 > (8554) 2 > (8554) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 2.0900 0.9400 0.0000 C 0 0 0 0 0 0 2.9600 1.4400 0.0000 C 0 0 0 0 0 0 3.9300 1.2400 0.0000 C 0 0 0 0 0 0 4.4300 0.3700 0.0000 C 0 0 0 0 0 0 4.4300 2.1000 0.0000 N 0 0 0 0 0 0 5.4300 2.1000 0.0000 C 0 0 0 0 0 0 3.7700 2.8400 0.0000 N 0 0 0 0 0 0 2.8500 2.4400 0.0000 C 0 0 0 0 0 0 2.0900 -0.0600 0.0000 N 0 0 0 0 0 0 1.2300 -0.5600 0.0000 C 0 0 0 0 0 0 1.2300 -1.5600 0.0000 C 0 0 0 0 0 0 0.3600 -2.0600 0.0000 C 0 0 0 0 0 0 -0.5100 -1.5600 0.0000 C 0 0 0 0 0 0 -1.3700 -2.0600 0.0000 C 0 0 0 0 0 0 -2.2900 -1.6500 0.0000 C 0 0 0 0 0 0 -2.9600 -2.3900 0.0000 C 0 0 0 0 0 0 -2.4600 -3.2600 0.0000 N 0 0 0 0 0 0 -1.4800 -3.0500 0.0000 O 0 0 0 0 0 0 -0.5100 -0.5600 0.0000 C 0 0 0 0 0 0 0.3600 -0.0600 0.0000 C 0 0 0 0 0 0 1.2300 1.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 21 2 0 2 3 2 0 2 8 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 10 20 2 0 11 12 2 0 12 13 1 0 13 14 1 0 13 19 2 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 1 0 M END > (8555) ST084557 > (8555) C15H14N4O2 > (8555) 282.301910400391 > (8555) > (8555) 107 > (8555) C > (8555) 11 > (8555) MyriaScreenII > (8555) http://myriascreen.com/ > (8555) C(=O)(Nc1ccc(cc1)c1ccno1)c1c(n(nc1)C)C > (8555) (1,5-dimethylpyrazol-4-yl)-N-(4-isoxazol-5-ylphenyl)carboxamide > (8555) 6 > (8555) 4 > (8555) 1 > (8555) -3.78351354598999 > (8555) 2.02465462684631 > (8555) 2 > (8555) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.3700 -0.9300 0.0000 C 0 0 0 0 0 0 -2.2300 -1.4300 0.0000 C 0 0 0 0 0 0 -3.1000 -0.9300 0.0000 C 0 0 0 0 0 0 -3.1000 0.0700 0.0000 C 0 0 0 0 0 0 -2.2300 0.5700 0.0000 C 0 0 0 0 0 0 -1.3700 0.0700 0.0000 C 0 0 0 0 0 0 -0.5000 0.5700 0.0000 C 0 0 0 0 0 0 0.3700 0.0700 0.0000 N 0 0 0 0 0 0 1.2300 0.5700 0.0000 C 0 0 0 0 0 0 2.1000 0.0700 0.0000 C 0 0 0 0 0 0 2.9600 0.5700 0.0000 N 0 0 0 0 0 0 3.8800 0.1600 0.0000 C 0 0 0 0 0 0 3.8800 -0.8400 0.0000 C 0 0 0 0 0 0 4.5500 0.9000 0.0000 C 0 0 0 0 0 0 4.0500 1.7700 0.0000 C 0 0 0 0 0 0 4.5500 2.6400 0.0000 C 0 0 0 0 0 0 3.0700 1.5600 0.0000 N 0 0 0 0 0 0 5.5500 0.9000 0.0000 Cl 0 0 0 0 0 0 1.2300 1.5700 0.0000 O 0 0 0 0 0 0 -3.9600 -1.4300 0.0000 N 0 0 0 0 0 0 -4.0700 -2.4300 0.0000 C 0 0 0 0 0 0 -5.0500 -2.6400 0.0000 C 0 0 0 0 0 0 -5.5500 -1.7700 0.0000 C 0 0 0 0 0 0 -4.8800 -1.0300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 20 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 14 2 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 2 0 20 21 1 0 20 24 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (8556) ST084561 > (8556) C18H19ClN4O > (8556) 342.827911376953 > (8556) > (8556) 107 > (8556) D > (8556) 11 > (8556) MyriaScreenII > (8556) http://myriascreen.com/ > (8556) c1cc(ccc1CNC(=O)Cn1nc(c(c1C)Cl)C)n1cccc1 > (8556) 2-(4-chloro-3,5-dimethylpyrazolyl)-N-[(4-pyrrolylphenyl)methyl]acetamide > (8556) 5 > (8556) 4 > (8556) 3 > (8556) -4.97003984451294 > (8556) 4.80602312088013 > (8556) 1 > (8556) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.9000 -0.8400 0.0000 C 0 0 0 0 0 0 1.9000 -0.8400 0.0000 N 0 0 0 0 0 0 2.2100 0.1100 0.0000 N 0 0 0 0 0 0 1.4000 0.7000 0.0000 C 0 0 0 0 0 0 0.5900 0.1100 0.0000 C 0 0 0 0 0 0 1.3900 1.7000 0.0000 C 0 0 0 0 0 0 0.8800 2.5700 0.0000 C 0 0 0 0 0 0 1.8900 2.5700 0.0000 C 0 0 0 0 0 0 2.4900 -1.6500 0.0000 C 0 0 0 0 0 0 0.3100 -1.6500 0.0000 C 0 0 0 0 0 0 -0.6900 -1.5500 0.0000 N 0 0 0 0 0 0 -1.0900 -0.6400 0.0000 C 0 0 0 0 0 0 -2.0800 -0.5300 0.0000 C 0 0 0 0 0 0 -2.4900 0.3800 0.0000 C 0 0 0 0 0 0 -1.9000 1.1900 0.0000 C 0 0 0 0 0 0 -2.3100 2.1000 0.0000 I 0 0 0 0 0 0 -0.9100 1.0800 0.0000 C 0 0 0 0 0 0 -0.5100 0.1700 0.0000 C 0 0 0 0 0 0 0.7100 -2.5700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 7 8 1 0 10 11 1 0 10 19 2 0 11 12 1 0 12 13 1 0 12 18 2 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 M END > (8557) ST084580 > (8557) C14H14IN3O > (8557) 367.189239501953 > (8557) > (8557) 107 > (8557) E > (8557) 11 > (8557) MyriaScreenII > (8557) http://myriascreen.com/ > (8557) c1(n(nc(c1)C1CC1)C)C(Nc1ccc(cc1)I)=O > (8557) (3-cyclopropyl-1-methylpyrazol-5-yl)-N-(4-iodophenyl)carboxamide > (8557) 4 > (8557) 4 > (8557) 2 > (8557) -4.71033191680908 > (8557) 4.93067264556885 > (8557) 1 > (8557) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 1.0300 1.0700 0.0000 C 0 0 0 0 0 0 0.1600 1.5400 0.0000 C 0 0 0 0 0 0 -0.7200 1.0700 0.0000 N 0 0 0 0 0 0 -0.7200 0.0300 0.0000 C 0 0 0 0 0 0 -1.4600 -0.6600 0.0000 S 0 0 0 0 0 0 -1.0300 -1.5700 0.0000 C 0 0 0 0 0 0 -0.0200 -1.4400 0.0000 C 0 0 0 0 0 0 0.1600 -0.4500 0.0000 N 0 0 0 0 0 0 1.0300 0.0300 0.0000 C 0 0 0 0 0 0 1.7900 -0.3300 0.0000 N 0 0 0 0 0 0 -1.0300 -2.5800 0.0000 C 0 0 0 0 0 0 -1.9000 -2.0800 0.0000 C 0 0 0 0 0 0 0.1600 2.5800 0.0000 O 0 0 0 0 0 0 1.9000 1.5700 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 14 1 0 2 3 1 0 2 13 2 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 6 11 1 0 6 12 1 0 7 8 1 0 8 9 1 0 9 10 1 0 M END > (8558) ST084623 > (8558) C8H10BrN3OS > (8558) 276.157012939453 > (8558) > (8558) 107 > (8558) F > (8558) 11 > (8558) MyriaScreenII > (8558) http://myriascreen.com/ > (8558) c1(c(nc2n(c1N)CC(S2)(C)C)=O)Br > (8558) 5-amino-6-bromo-2,2-dimethyl-4-hydro-3H-1,3-thiazolidino[3,2-a]pyrimidin-7-one > (8558) 4 > (8558) 4 > (8558) 0 > (8558) -3.63020467758179 > (8558) 2.61162209510803 > (8558) 1 > (8558) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.4900 -1.4600 0.0000 C 0 0 0 0 0 0 -1.1800 -0.5200 0.0000 C 0 0 0 0 0 0 -0.2000 -0.4900 0.0000 C 0 0 0 0 0 0 0.1100 -1.4400 0.0000 N 0 0 0 0 0 0 -0.7000 -2.0300 0.0000 N 0 0 0 0 0 0 -0.7000 -3.0400 0.0000 C 0 0 0 0 0 0 0.4600 0.2500 0.0000 C 0 0 0 0 0 0 1.4500 0.0500 0.0000 N 0 0 0 0 0 0 2.1000 0.8200 0.0000 C 0 0 0 0 0 0 3.0900 0.6200 0.0000 C 0 0 0 0 0 0 3.7700 1.3700 0.0000 C 0 0 0 0 0 0 3.4600 2.3100 0.0000 C 0 0 0 0 0 0 2.4800 2.5300 0.0000 C 0 0 0 0 0 0 1.8000 1.8100 0.0000 C 0 0 0 0 0 0 4.1400 3.0400 0.0000 Cl 0 0 0 0 0 0 3.4000 -0.3200 0.0000 Cl 0 0 0 0 0 0 0.1300 1.1900 0.0000 O 0 0 0 0 0 0 -2.4500 -1.8100 0.0000 C 0 0 0 0 0 0 -2.6500 -2.7900 0.0000 O 0 0 0 0 0 0 -3.2200 -1.1500 0.0000 O 0 0 0 0 0 0 -4.1400 -1.4600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 1 0 7 17 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 16 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 18 19 2 0 18 20 1 0 20 21 1 0 M END > (8559) ST084656 > (8559) C13H11Cl2N3O3 > (8559) 328.154174804688 > (8559) > (8559) 107 > (8559) G > (8559) 11 > (8559) MyriaScreenII > (8559) http://myriascreen.com/ > (8559) c1(cc(C(Nc2c(cc(cc2)Cl)Cl)=O)nn1C)C(=O)OC > (8559) methyl 3-[N-(2,4-dichlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate > (8559) 6 > (8559) 4 > (8559) 3 > (8559) -4.13909816741943 > (8559) 3.18536520004272 > (8559) 3 > (8559) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.1500 -0.4900 0.0000 C 0 0 0 0 0 0 0.4600 -1.4200 0.0000 C 0 0 0 0 0 0 1.4500 -1.6500 0.0000 N 0 0 0 0 0 0 2.1100 -0.9100 0.0000 C 0 0 0 0 0 0 1.7800 0.0500 0.0000 N 0 0 0 0 0 0 0.8300 0.2600 0.0000 C 0 0 0 0 0 0 0.5400 1.2300 0.0000 O 0 0 0 0 0 0 3.1000 -1.1300 0.0000 C 0 0 0 0 0 0 3.7800 -0.4000 0.0000 C 0 0 0 0 0 0 -0.3700 -2.0100 0.0000 O 0 0 0 0 0 0 -1.1600 -1.4200 0.0000 N 0 0 0 0 0 0 -0.8500 -0.4900 0.0000 C 0 0 0 0 0 0 -1.4700 0.2900 0.0000 C 0 0 0 0 0 0 -2.4600 0.1300 0.0000 C 0 0 0 0 0 0 -2.8100 -0.8000 0.0000 O 0 0 0 0 0 0 -3.7800 -0.9600 0.0000 C 0 0 0 0 0 0 -3.0900 0.9100 0.0000 C 0 0 0 0 0 0 -2.7300 1.8600 0.0000 C 0 0 0 0 0 0 -1.7400 2.0100 0.0000 C 0 0 0 0 0 0 -1.1100 1.2300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 2 10 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 20 2 0 14 15 1 0 14 17 2 0 15 16 1 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (8560) ST084701 > (8560) C14H13N3O3 > (8560) 271.275634765625 > (8560) > (8560) 107 > (8560) H > (8560) 11 > (8560) MyriaScreenII > (8560) http://myriascreen.com/ > (8560) c12c(nc([nH]c2=O)CC)onc1c1c(OC)cccc1 > (8560) 6-ethyl-3-(2-methoxyphenyl)-5-hydroisoxazolo[5,4-d]pyrimidin-4-one > (8560) 6 > (8560) 4 > (8560) 3 > (8560) -3.39075541496277 > (8560) 0.92577999830246 > (8560) 3 > (8560) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 3.7900 -1.9500 0.0000 C 0 0 0 0 0 0 3.7900 -0.9700 0.0000 N 0 0 0 0 0 0 2.9500 -0.4900 0.0000 C 0 0 0 0 0 0 2.1100 -0.9700 0.0000 C 0 0 0 0 0 0 2.1100 -1.9500 0.0000 C 0 0 0 0 0 0 2.9500 -2.4300 0.0000 N 0 0 0 0 0 0 1.2600 -2.4300 0.0000 S 0 0 0 0 0 0 0.4200 -1.9500 0.0000 C 0 0 0 0 0 0 0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 -2.1100 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1100 0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 C 0 0 0 0 0 0 -2.9500 0.9700 0.0000 C 0 0 0 0 0 0 -2.9500 1.9500 0.0000 C 0 0 0 0 0 0 -3.7900 2.4300 0.0000 C 0 0 0 0 0 0 -4.6300 1.9500 0.0000 C 0 0 0 0 0 0 -4.6300 0.9700 0.0000 C 0 0 0 0 0 0 -3.7900 0.4900 0.0000 C 0 0 0 0 0 0 2.9500 0.4900 0.0000 O 0 0 0 0 0 0 4.6300 -0.4900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 1 0 2 23 1 0 3 4 1 0 3 22 2 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (8561) R852813 > (8561) C18H13N3OS > (8561) 319.386840820313 > (8561) > (8561) 108 > (8561) A > (8561) 2 > (8561) MyriaScreenII > (8561) http://myriascreen.com/ > (8561) c1n(c(c2c(n1)scc2c1ccc(cc1)c1ccccc1)=O)N > (8561) 3-amino-5-(4-phenylphenyl)-3-hydrothiopheno[2,3-d]pyrimidin-4-one > (8561) 4 > (8561) 4 > (8561) 0 > (8561) -4.44676923751831 > (8561) 3.51155996322632 > (8561) 1 > (8561) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -2.5400 -1.2200 0.0000 S 0 0 0 0 0 0 -3.3900 -0.7300 0.0000 C 0 0 0 0 0 0 -3.3900 0.2400 0.0000 C 0 0 0 0 0 0 -1.7000 0.2400 0.0000 C 0 0 0 0 0 0 -1.7000 -0.7300 0.0000 C 0 0 0 0 0 0 -0.8500 -1.2200 0.0000 N 0 0 0 0 0 0 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 -0.8500 0.7300 0.0000 C 0 0 0 0 0 0 -0.8500 1.7100 0.0000 O 0 0 0 0 0 0 0.8500 0.7300 0.0000 C 0 0 0 0 0 0 1.7000 0.2400 0.0000 C 0 0 0 0 0 0 2.5400 0.7300 0.0000 C 0 0 0 0 0 0 2.5400 1.7100 0.0000 C 0 0 0 0 0 0 1.7000 2.2000 0.0000 C 0 0 0 0 0 0 0.8500 1.7100 0.0000 C 0 0 0 0 0 0 0.8500 -1.2200 0.0000 S 0 0 0 0 0 0 1.7000 -0.7300 0.0000 C 0 0 0 0 0 0 2.5400 -1.2200 0.0000 C 0 0 0 0 0 0 2.5400 -2.2000 0.0000 O 0 0 0 0 0 0 3.3900 -0.7300 0.0000 N 0 0 0 0 0 0 4.2400 -1.2200 0.0000 C 0 0 0 0 0 0 5.0900 -0.7300 0.0000 C 0 0 0 0 0 0 5.0900 0.2400 0.0000 O 0 0 0 0 0 0 4.2400 0.7300 0.0000 C 0 0 0 0 0 0 3.3900 0.2400 0.0000 C 0 0 0 0 0 0 -4.2400 0.7300 0.0000 C 0 0 0 0 0 0 -5.0900 0.2400 0.0000 C 0 0 0 0 0 0 -5.0900 -0.7300 0.0000 C 0 0 0 0 0 0 -4.2400 -1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 30 1 0 3 4 1 0 3 27 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 17 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 21 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (8562) R853135 > (8562) C22H23N3O3S2 > (8562) 441.575042724609 > (8562) > (8562) 108 > (8562) B > (8562) 2 > (8562) MyriaScreenII > (8562) http://myriascreen.com/ > (8562) s1c2c(c3c1nc(n(c3=O)c1ccccc1)SCC(=O)N1CCOCC1)CCCC2 > (8562) 2-(2-morpholin-4-yl-2-oxoethylthio)-3-phenyl-3,5,6,7,8-pentahydrobenzo[b]thiop heno[2,3-d]pyrimidin-4-one > (8562) 6 > (8562) 4 > (8562) 3 > (8562) -5.12970495223999 > (8562) 3.51404094696045 > (8562) 3 > (8562) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -1.6800 0.7300 0.0000 N 0 0 0 0 0 0 -2.5200 1.2200 0.0000 C 0 0 0 0 0 0 -2.5200 2.1900 0.0000 N 0 0 0 0 0 0 -0.8400 2.1900 0.0000 N 0 0 0 0 0 0 -0.8500 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 0.7300 0.0000 S 0 0 0 0 0 0 0.8400 1.2200 0.0000 C 0 0 0 0 0 0 1.6800 0.7300 0.0000 C 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 2.5200 -0.7300 0.0000 C 0 0 0 0 0 0 3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 3.3700 0.7300 0.0000 C 0 0 0 0 0 0 2.5200 1.2200 0.0000 C 0 0 0 0 0 0 4.2100 -0.7300 0.0000 F 0 0 0 0 0 0 -3.3700 0.7300 0.0000 C 0 0 0 0 0 0 -3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 -0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 -1.6800 -2.1900 0.0000 C 0 0 0 0 0 0 -2.5200 -1.7000 0.0000 C 0 0 0 0 0 0 -4.2100 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 16 17 1 0 16 23 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (8563) R853151 > (8563) C18H14FN3S > (8563) 323.393768310547 > (8563) > (8563) 108 > (8563) C > (8563) 2 > (8563) MyriaScreenII > (8563) http://myriascreen.com/ > (8563) n12c(nnc1SCc1ccc(cc1)F)cc(c1c2cccc1)C > (8563) 1-[(4-fluorophenyl)methylthio]-5-methyl-10-hydro-1,2,4-triazolo[4,3-a]quinolin e > (8563) 3 > (8563) 4 > (8563) 2 > (8563) -5.34479475021362 > (8563) 5.95587015151978 > (8563) 0 > (8563) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.6800 -0.7300 0.0000 S 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 0.8400 -2.1800 0.0000 C 0 0 0 0 0 0 1.6800 -1.7000 0.0000 C 0 0 0 0 0 0 2.5200 -2.1800 0.0000 N 0 0 0 0 0 0 2.5200 -3.1500 0.0000 C 0 0 0 0 0 0 1.6800 -3.6400 0.0000 N 0 0 0 0 0 0 0.8400 -3.1500 0.0000 C 0 0 0 0 0 0 0.0000 -3.6400 0.0000 O 0 0 0 0 0 0 1.6800 -4.6100 0.0000 N 0 0 0 0 0 0 3.3600 -3.6400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 -2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 -3.3600 1.2100 0.0000 C 0 0 0 0 0 0 -4.2000 0.7300 0.0000 C 0 0 0 0 0 0 -3.3600 2.1800 0.0000 C 0 0 0 0 0 0 -3.3600 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 13 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 12 1 0 8 9 1 0 8 11 1 0 9 10 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 19 21 1 0 19 22 1 0 M END > (8564) R853216 > (8564) C17H19N3OS > (8564) 313.423492431641 > (8564) > (8564) 108 > (8564) D > (8564) 2 > (8564) MyriaScreenII > (8564) http://myriascreen.com/ > (8564) s1cc(c2c1nc(n(c2=O)N)C)c1ccc(cc1)C(C)(C)C > (8564) 3-amino-5-[4-(tert-butyl)phenyl]-2-methyl-3-hydrothiopheno[2,3-d]pyrimidin-4-o ne > (8564) 4 > (8564) 4 > (8564) 0 > (8564) -4.56263875961304 > (8564) 3.94386005401611 > (8564) 1 > (8564) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.4200 -0.9700 0.0000 S 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 1.2600 0.4800 0.0000 C 0 0 0 0 0 0 1.2600 -0.4800 0.0000 C 0 0 0 0 0 0 2.1000 -0.9700 0.0000 N 0 0 0 0 0 0 2.9300 -0.4800 0.0000 C 0 0 0 0 0 0 2.9300 0.4800 0.0000 N 0 0 0 0 0 0 2.1000 0.9700 0.0000 C 0 0 0 0 0 0 2.1000 1.9400 0.0000 O 0 0 0 0 0 0 3.7700 0.9700 0.0000 N 0 0 0 0 0 0 3.7700 -0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 -1.4500 0.0000 C 0 0 0 0 0 0 -2.9300 -1.9400 0.0000 C 0 0 0 0 0 0 -1.2600 -1.9400 0.0000 C 0 0 0 0 0 0 -2.9300 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 16 1 0 3 4 1 0 3 13 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 12 1 0 8 9 1 0 8 11 1 0 9 10 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 M END > (8565) R853259 > (8565) C15H21N3OS > (8565) 291.417358398438 > (8565) > (8565) 108 > (8565) E > (8565) 2 > (8565) MyriaScreenII > (8565) http://myriascreen.com/ > (8565) s1c2c(c3c1nc(n(c3=O)N)C)CCC(C2)C(C)(C)C > (8565) 3-amino-7-(tert-butyl)-2-methyl-3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]py rimidin-4-one > (8565) 4 > (8565) 4 > (8565) 0 > (8565) -4.33016633987427 > (8565) 3.60358428955078 > (8565) 1 > (8565) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -2.1000 0.4900 0.0000 N 0 0 0 0 0 0 -2.9500 0.9700 0.0000 N 0 0 0 0 0 0 -2.9500 1.9500 0.0000 N 0 0 0 0 0 0 -1.2600 1.9500 0.0000 N 0 0 0 0 0 0 -1.2700 0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 S 0 0 0 0 0 0 0.4200 0.9700 0.0000 C 0 0 0 0 0 0 1.2600 0.4900 0.0000 C 0 0 0 0 0 0 2.1000 0.9700 0.0000 C 0 0 0 0 0 0 2.1000 1.9400 0.0000 C 0 0 0 0 0 0 1.2600 2.4300 0.0000 C 0 0 0 0 0 0 0.4200 1.9400 0.0000 C 0 0 0 0 0 0 -0.4200 2.4300 0.0000 O 0 0 0 0 0 0 2.9500 0.4900 0.0000 C 0 0 0 0 0 0 2.9500 -0.4900 0.0000 C 0 0 0 0 0 0 2.1000 -0.9700 0.0000 C 0 0 0 0 0 0 1.2600 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1000 -0.4900 0.0000 C 0 0 0 0 0 0 -2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 -2.9400 -1.9400 0.0000 C 0 0 0 0 0 0 -2.1000 -2.4300 0.0000 C 0 0 0 0 0 0 -1.2600 -1.9400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 17 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (8566) R853267 > (8566) C17H12N4OS > (8566) 320.374633789063 > (8566) > (8566) 108 > (8566) F > (8566) 2 > (8566) MyriaScreenII > (8566) http://myriascreen.com/ > (8566) n1(nnnc1Sc1c2c(ccc1O)cccc2)c1ccccc1 > (8566) 1-(1-phenyl-1,2,3,4-tetraazol-5-ylthio)naphthalen-2-ol > (8566) 5 > (8566) 4 > (8566) 3 > (8566) -4.74698305130005 > (8566) 4.57410144805908 > (8566) 1 > (8566) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.4400 0.0000 S 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 0.0000 0.0000 C 0 0 0 0 0 0 0.8300 0.0000 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 1.6600 -1.4400 0.0000 N 0 0 0 0 0 0 2.5000 -0.9600 0.0000 C 0 0 0 0 0 0 2.5000 0.0000 0.0000 N 0 0 0 0 0 0 1.6600 0.4800 0.0000 C 0 0 0 0 0 0 1.6600 1.4400 0.0000 O 0 0 0 0 0 0 3.3300 -1.4400 0.0000 C 0 0 0 0 0 0 -1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 0.0000 0.0000 C 0 0 0 0 0 0 -2.5000 -0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 -1.4400 0.0000 C 0 0 0 0 0 0 -3.3300 -1.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 15 1 0 3 4 1 0 3 12 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 M END > (8567) R853275 > (8567) C12H14N2OS > (8567) 234.322036743164 > (8567) > (8567) 108 > (8567) G > (8567) 2 > (8567) MyriaScreenII > (8567) http://myriascreen.com/ > (8567) s1c2c(c3c1nc([nH]c3=O)C)CCC(C2)C > (8567) 2,7-dimethyl-3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]pyrimidin-4-one > (8567) 3 > (8567) 4 > (8567) 0 > (8567) -3.7179696559906 > (8567) 2.46528577804565 > (8567) 1 > (8567) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 29 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.3800 0.0000 S 0 0 0 0 0 0 -0.8200 -1.9000 0.0000 C 0 0 0 0 0 0 -0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 0.8200 -1.9000 0.0000 C 0 0 0 0 0 0 1.6500 -2.3800 0.0000 N 0 0 0 0 0 0 2.4700 -1.9000 0.0000 C 0 0 0 0 0 0 2.4700 -0.9500 0.0000 N 0 0 0 0 0 0 1.6500 -0.4800 0.0000 C 0 0 0 0 0 0 1.6500 0.4800 0.0000 N 0 0 0 0 0 0 2.4700 0.9500 0.0000 C 0 0 0 0 0 0 2.4700 1.9000 0.0000 C 0 0 0 0 0 0 0.8200 1.9000 0.0000 N 0 0 0 0 0 0 0.8200 0.9500 0.0000 N 0 0 0 0 0 0 3.3000 2.3800 0.0000 C 0 0 0 0 0 0 4.1200 1.9000 0.0000 C 0 0 0 0 0 0 4.1200 0.9500 0.0000 C 0 0 0 0 0 0 3.3000 0.4800 0.0000 C 0 0 0 0 0 0 -1.6500 -0.4800 0.0000 C 0 0 0 0 0 0 -2.4700 -0.9500 0.0000 C 0 0 0 0 0 0 -3.3000 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3000 0.4800 0.0000 C 0 0 0 0 0 0 -2.4700 0.9500 0.0000 C 0 0 0 0 0 0 -1.6500 0.4800 0.0000 C 0 0 0 0 0 0 -4.1200 0.9500 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 2 0 11 18 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 M END > (8568) R853283 > (8568) C18H10BrN5S > (8568) 408.281097412109 > (8568) > (8568) 108 > (8568) H > (8568) 2 > (8568) MyriaScreenII > (8568) http://myriascreen.com/ > (8568) s1cc(c2c1ncnc2n1c2c(nn1)cccc2)c1ccc(cc1)Br > (8568) 4-benzotriazolyl-5-(4-bromophenyl)thiopheno[2,3-d]pyrimidine > (8568) 5 > (8568) 4 > (8568) 0 > (8568) -5.27270746231079 > (8568) 5.07860374450684 > (8568) 0 > (8568) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.4200 -2.4400 0.0000 S 0 0 0 0 0 0 -1.2700 -1.9500 0.0000 C 0 0 0 0 0 0 -1.2700 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -1.9500 0.0000 C 0 0 0 0 0 0 1.2700 -2.4400 0.0000 N 0 0 0 0 0 0 2.1100 -1.9500 0.0000 C 0 0 0 0 0 0 2.1100 -0.9700 0.0000 N 0 0 0 0 0 0 1.2700 -0.4900 0.0000 C 0 0 0 0 0 0 1.2700 0.4900 0.0000 O 0 0 0 0 0 0 2.1100 0.9700 0.0000 C 0 0 0 0 0 0 2.1100 1.9500 0.0000 C 0 0 0 0 0 0 2.9500 2.4400 0.0000 C 0 0 0 0 0 0 3.8000 1.9500 0.0000 C 0 0 0 0 0 0 3.8000 0.9700 0.0000 C 0 0 0 0 0 0 2.9500 0.4900 0.0000 C 0 0 0 0 0 0 4.6400 2.4400 0.0000 Cl 0 0 0 0 0 0 1.2700 2.4400 0.0000 Cl 0 0 0 0 0 0 -2.1100 -0.4900 0.0000 C 0 0 0 0 0 0 -2.9500 -0.9700 0.0000 C 0 0 0 0 0 0 -3.8000 -0.4900 0.0000 C 0 0 0 0 0 0 -3.8000 0.4900 0.0000 C 0 0 0 0 0 0 -2.9500 0.9700 0.0000 C 0 0 0 0 0 0 -2.1100 0.4900 0.0000 C 0 0 0 0 0 0 -4.6400 0.9700 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 18 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 M END > (8569) R853313 > (8569) C18H9BrCl2N2OS > (8569) 452.157745361328 > (8569) > (8569) 108 > (8569) A > (8569) 3 > (8569) MyriaScreenII > (8569) http://myriascreen.com/ > (8569) s1cc(c2c1ncnc2Oc1c(cc(cc1)Cl)Cl)c1ccc(cc1)Br > (8569) 1-[5-(4-bromophenyl)thiopheno[3,2-e]pyrimidin-4-yloxy]-2,4-dichlorobenzene > (8569) 3 > (8569) 3 > (8569) 2 > (8569) -5.66855669021606 > (8569) 6.34802389144897 > (8569) 1 > (8569) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 31 0 0 0 0 0 0 0 0999 V2000 -0.4100 -3.8200 0.0000 S 0 0 0 0 0 0 -1.2400 -3.3400 0.0000 C 0 0 0 0 0 0 -1.2400 -2.3900 0.0000 C 0 0 0 0 0 0 0.4100 -2.3900 0.0000 C 0 0 0 0 0 0 0.4100 -3.3400 0.0000 C 0 0 0 0 0 0 1.2400 -3.8200 0.0000 N 0 0 0 0 0 0 2.0700 -3.3400 0.0000 C 0 0 0 0 0 0 2.0700 -2.3900 0.0000 N 0 0 0 0 0 0 1.2400 -1.9100 0.0000 C 0 0 0 0 0 0 1.2400 -0.9500 0.0000 N 0 0 0 0 0 0 2.0700 -0.4800 0.0000 C 0 0 0 0 0 0 2.0700 0.4800 0.0000 C 0 0 0 0 0 0 1.2400 0.9500 0.0000 N 0 0 0 0 0 0 0.4100 0.4800 0.0000 C 0 0 0 0 0 0 0.4100 -0.4800 0.0000 C 0 0 0 0 0 0 1.2400 1.9100 0.0000 C 0 0 0 0 0 0 2.0700 2.3900 0.0000 C 0 0 0 0 0 0 2.0700 3.3400 0.0000 C 0 0 0 0 0 0 1.2400 3.8200 0.0000 C 0 0 0 0 0 0 0.4100 3.3400 0.0000 C 0 0 0 0 0 0 0.4100 2.3900 0.0000 C 0 0 0 0 0 0 -0.4100 1.9100 0.0000 O 0 0 0 0 0 0 -1.2400 2.3900 0.0000 C 0 0 0 0 0 0 2.8900 -3.8200 0.0000 C 0 0 0 0 0 0 -2.8900 -2.3900 0.0000 C 0 0 0 0 0 0 -2.8900 -3.3400 0.0000 C 0 0 0 0 0 0 -2.0700 -3.8200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 27 1 0 3 4 1 0 3 25 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 24 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 25 26 1 0 26 27 1 0 M END > (8570) R853321 > (8570) C21H24N4OS > (8570) 380.513916015625 > (8570) > (8570) 108 > (8570) B > (8570) 3 > (8570) MyriaScreenII > (8570) http://myriascreen.com/ > (8570) s1c2c(c3c1nc(nc3N1CCN(CC1)c1ccccc1OC)C)CCC2 > (8570) 2-methoxy-1-[4-(2-methyl(5,6,7-trihydrocyclopenta[1,2-b]pyrimidino[5,6-d]thiop hen-4-yl))piperazinyl]benzene > (8570) 5 > (8570) 4 > (8570) 1 > (8570) -5.54876899719238 > (8570) 5.53989028930664 > (8570) 1 > (8570) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.9600 0.0000 S 0 0 0 0 0 0 -0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 0.4800 0.0000 C 0 0 0 0 0 0 0.8400 0.4800 0.0000 C 0 0 0 0 0 0 0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 1.6700 -0.9600 0.0000 N 0 0 0 0 0 0 2.5100 -0.4800 0.0000 C 0 0 0 0 0 0 2.5100 0.4800 0.0000 N 0 0 0 0 0 0 1.6700 0.9600 0.0000 C 0 0 0 0 0 0 1.6700 1.9300 0.0000 N 0 0 0 0 0 0 2.5100 2.4100 0.0000 N 0 0 0 0 0 0 3.3400 -0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 C 0 0 0 0 0 0 -2.5100 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3400 -0.9600 0.0000 C 0 0 0 0 0 0 -3.3400 -1.9300 0.0000 C 0 0 0 0 0 0 -2.5100 -2.4100 0.0000 C 0 0 0 0 0 0 -1.6700 -1.9300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 13 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 12 1 0 8 9 2 0 9 10 1 0 10 11 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (8571) R853593 > (8571) C13H12N4S > (8571) 256.331237792969 > (8571) > (8571) 108 > (8571) C > (8571) 3 > (8571) MyriaScreenII > (8571) http://myriascreen.com/ > (8571) s1c(cc2c1nc(nc2NN)C)c1ccccc1 > (8571) 2-methyl-6-phenylthiopheno[2,3-d]pyrimidine-4-ylhydrazine > (8571) 4 > (8571) 4 > (8571) 0 > (8571) -3.87433767318726 > (8571) 2.92063903808594 > (8571) 0 > (8571) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 30 0 0 0 0 0 0 0 0999 V2000 -0.8500 -1.7100 0.0000 S 0 0 0 0 0 0 -1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.8500 -1.7100 0.0000 N 0 0 0 0 0 0 1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 1.6900 -0.2400 0.0000 N 0 0 0 0 0 0 0.8500 0.2400 0.0000 C 0 0 0 0 0 0 0.8500 1.2200 0.0000 O 0 0 0 0 0 0 1.6900 1.7100 0.0000 C 0 0 0 0 0 0 2.5400 1.2200 0.0000 C 0 0 0 0 0 0 3.3800 1.7100 0.0000 C 0 0 0 0 0 0 3.3800 2.6800 0.0000 C 0 0 0 0 0 0 2.5400 3.1700 0.0000 C 0 0 0 0 0 0 1.6900 2.6800 0.0000 C 0 0 0 0 0 0 4.2300 1.2200 0.0000 C 0 0 0 0 0 0 4.2300 0.2400 0.0000 C 0 0 0 0 0 0 3.3800 -0.2400 0.0000 C 0 0 0 0 0 0 2.5400 0.2400 0.0000 C 0 0 0 0 0 0 -2.5400 -1.7100 0.0000 C 0 0 0 0 0 0 -3.3800 -1.2200 0.0000 C 0 0 0 0 0 0 -4.2300 -1.7100 0.0000 C 0 0 0 0 0 0 -4.2300 -2.6800 0.0000 C 0 0 0 0 0 0 -3.3800 -3.1700 0.0000 C 0 0 0 0 0 0 -2.5400 -2.6800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 21 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 20 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (8572) R853607 > (8572) C22H14N2OS > (8572) 354.432037353516 > (8572) > (8572) 108 > (8572) D > (8572) 3 > (8572) MyriaScreenII > (8572) http://myriascreen.com/ > (8572) s1c(cc2c1ncnc2Oc1c2c(ccc1)cccc2)c1ccccc1 > (8572) 4-naphthyloxy-6-phenylthiopheno[2,3-d]pyrimidine > (8572) 3 > (8572) 3 > (8572) 2 > (8572) -5.64704608917236 > (8572) 6.1230673789978 > (8572) 1 > (8572) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 30 0 0 0 0 0 0 0 0999 V2000 0.4200 -2.4400 0.0000 S 0 0 0 0 0 0 -0.4200 -1.9500 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 1.2700 -0.9800 0.0000 C 0 0 0 0 0 0 1.2700 -1.9500 0.0000 C 0 0 0 0 0 0 2.1100 -2.4400 0.0000 N 0 0 0 0 0 0 2.9600 -1.9500 0.0000 C 0 0 0 0 0 0 2.9600 -0.9800 0.0000 N 0 0 0 0 0 0 2.1100 -0.4900 0.0000 C 0 0 0 0 0 0 2.1100 0.4900 0.0000 O 0 0 0 0 0 0 1.2700 0.9800 0.0000 C 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 0.9800 0.0000 C 0 0 0 0 0 0 -0.4200 1.9500 0.0000 C 0 0 0 0 0 0 0.4200 2.4400 0.0000 C 0 0 0 0 0 0 1.2700 1.9500 0.0000 C 0 0 0 0 0 0 2.1100 2.4400 0.0000 N 0 0 0 0 0 0 2.1100 3.4200 0.0000 C 0 0 0 0 0 0 1.2700 3.9000 0.0000 C 0 0 0 0 0 0 0.4200 3.4200 0.0000 C 0 0 0 0 0 0 -1.2700 -2.4400 0.0000 C 0 0 0 0 0 0 -2.1100 -1.9500 0.0000 C 0 0 0 0 0 0 -2.9600 -2.4400 0.0000 C 0 0 0 0 0 0 -2.9600 -3.4200 0.0000 C 0 0 0 0 0 0 -2.1100 -3.9000 0.0000 C 0 0 0 0 0 0 -1.2700 -3.4200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 21 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (8573) R853615 > (8573) C21H13N3OS > (8573) 355.419830322266 > (8573) > (8573) 108 > (8573) E > (8573) 3 > (8573) MyriaScreenII > (8573) http://myriascreen.com/ > (8573) s1c(cc2c1ncnc2Oc1cccc2c1nccc2)c1ccccc1 > (8573) 6-phenyl-4-(8-quinolyloxy)thiopheno[2,3-d]pyrimidine > (8573) 4 > (8573) 4 > (8573) 2 > (8573) -5.25731229782104 > (8573) 4.89172458648682 > (8573) 1 > (8573) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.3800 0.0000 S 0 0 0 0 0 0 -0.8200 -1.9000 0.0000 C 0 0 0 0 0 0 -0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 0.8200 -1.9000 0.0000 C 0 0 0 0 0 0 1.6500 -2.3800 0.0000 N 0 0 0 0 0 0 2.4700 -1.9000 0.0000 C 0 0 0 0 0 0 2.4700 -0.9500 0.0000 N 0 0 0 0 0 0 1.6500 -0.4800 0.0000 C 0 0 0 0 0 0 1.6500 0.4700 0.0000 O 0 0 0 0 0 0 0.8200 0.9500 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 C 0 0 0 0 0 0 -0.8200 0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 1.9000 0.0000 C 0 0 0 0 0 0 0.0000 2.3800 0.0000 C 0 0 0 0 0 0 0.8200 1.9000 0.0000 C 0 0 0 0 0 0 1.6500 2.3800 0.0000 O 0 0 0 0 0 0 2.4700 1.9000 0.0000 C 0 0 0 0 0 0 -1.6500 2.3800 0.0000 C 0 0 0 0 0 0 -2.4700 1.9000 0.0000 C 0 0 0 0 0 0 -3.2900 2.3800 0.0000 C 0 0 0 0 0 0 3.2900 -2.3800 0.0000 C 0 0 0 0 0 0 -2.4700 -0.9500 0.0000 C 0 0 0 0 0 0 -2.4700 -1.9000 0.0000 C 0 0 0 0 0 0 -1.6500 -2.3800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 25 1 0 3 4 1 0 3 23 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 22 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 19 1 0 15 16 2 0 16 17 1 0 17 18 1 0 19 20 1 0 20 21 2 0 23 24 1 0 24 25 1 0 M END > (8574) R853666 > (8574) C20H20N2O2S > (8574) 352.457092285156 > (8574) > (8574) 108 > (8574) F > (8574) 3 > (8574) MyriaScreenII > (8574) http://myriascreen.com/ > (8574) s1c2c(c3c1nc(nc3Oc1ccc(cc1OC)CC=C)C)CCC2 > (8574) 4-(2-methoxy-4-prop-2-enylphenoxy)-2-methyl-5,6,7-trihydrocyclopenta[1,2-b]pyr imidino[5,4-d]thiophene > (8574) 4 > (8574) 4 > (8574) 5 > (8574) -5.22506713867188 > (8574) 5.0728497505188 > (8574) 2 > (8574) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -0.4000 -0.9300 0.0000 N 0 0 0 0 0 0 -0.4000 -1.8600 0.0000 C 0 0 0 0 0 0 0.4000 -2.3200 0.0000 S 0 0 0 0 0 0 1.2100 -1.8600 0.0000 C 0 0 0 0 0 0 1.2100 -0.9300 0.0000 C 0 0 0 0 0 0 2.0100 -0.4600 0.0000 C 0 0 0 0 0 0 2.8100 -0.9300 0.0000 C 0 0 0 0 0 0 2.8100 -1.8600 0.0000 C 0 0 0 0 0 0 2.0100 -2.3200 0.0000 C 0 0 0 0 0 0 -1.2100 -2.3200 0.0000 N 0 0 0 0 0 0 -2.0100 -0.9300 0.0000 N 0 0 0 0 0 0 -1.2100 -0.4600 0.0000 C 0 0 0 0 0 0 -1.2100 0.4600 0.0000 S 0 0 0 0 0 0 -2.0100 0.9300 0.0000 C 0 0 0 0 0 0 -2.0100 1.8600 0.0000 C 0 0 0 0 0 0 -1.2100 2.3200 0.0000 O 0 0 0 0 0 0 -2.8100 2.3200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > (8575) R853674 > (8575) C11H9N3OS2 > (8575) 263.344085693359 > (8575) > (8575) 108 > (8575) G > (8575) 3 > (8575) MyriaScreenII > (8575) http://myriascreen.com/ > (8575) n12c(sc3c2cccc3)nnc1SCC(=O)C > (8575) 1-(4-hydro-1,2,4-triazolo[3,4-b]benzothiazol-3-ylthio)acetone > (8575) 4 > (8575) 4 > (8575) 3 > (8575) -4.14535665512085 > (8575) 3.17386960983276 > (8575) 1 > (8575) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.0600 -0.7100 0.0000 S 0 0 0 0 0 0 -2.8900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.8900 0.7100 0.0000 C 0 0 0 0 0 0 -1.2400 0.7100 0.0000 C 0 0 0 0 0 0 -1.2400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -0.7100 0.0000 N 0 0 0 0 0 0 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 0.4100 0.7100 0.0000 N 0 0 0 0 0 0 -0.4100 1.1900 0.0000 C 0 0 0 0 0 0 -0.4100 2.1500 0.0000 O 0 0 0 0 0 0 1.2400 1.1900 0.0000 C 0 0 0 0 0 0 2.0600 0.7100 0.0000 C 0 0 0 0 0 0 2.8900 1.1900 0.0000 C 0 0 0 0 0 0 1.2400 -0.7100 0.0000 S 0 0 0 0 0 0 1.2400 -1.6700 0.0000 C 0 0 0 0 0 0 2.0600 -2.1400 0.0000 C 0 0 0 0 0 0 2.8900 -1.6700 0.0000 C 0 0 0 0 0 0 3.7200 -2.1400 0.0000 O 0 0 0 0 0 0 3.7200 -3.1000 0.0000 N 0 0 0 0 0 0 2.8900 -3.5800 0.0000 C 0 0 0 0 0 0 2.8900 -4.5300 0.0000 C 0 0 0 0 0 0 2.8900 -0.7100 0.0000 C 0 0 0 0 0 0 -3.7200 1.1900 0.0000 C 0 0 0 0 0 0 -4.5400 0.7100 0.0000 C 0 0 0 0 0 0 -4.5400 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7200 -0.7100 0.0000 C 0 0 0 0 0 0 -5.3700 -0.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 26 1 0 3 4 1 0 3 23 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 20 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 M END > (8576) R853755 > (8576) C20H23N3O2S2 > (8576) 401.553649902344 > (8576) > (8576) 108 > (8576) H > (8576) 3 > (8576) MyriaScreenII > (8576) http://myriascreen.com/ > (8576) s1c2c(c3c1nc(n(c3=O)CC=C)SCc1c(onc1C)C)CCC(C2)C > (8576) 2-[(3,5-dimethylisoxazol-4-yl)methylthio]-7-methyl-3-prop-2-enyl-3,5,6,7,8-pen tahydrobenzo[b]thiopheno[2,3-d]pyrimidin-4-one > (8576) 5 > (8576) 4 > (8576) 5 > (8576) -5.40018272399902 > (8576) 5.14201068878174 > (8576) 2 > (8576) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 -0.4000 -2.9700 0.0000 S 0 0 0 0 0 0 -1.1900 -2.5100 0.0000 C 0 0 0 0 0 0 -1.1900 -1.6000 0.0000 C 0 0 0 0 0 0 0.4000 -1.6000 0.0000 C 0 0 0 0 0 0 0.4000 -2.5100 0.0000 C 0 0 0 0 0 0 1.1900 -2.9700 0.0000 N 0 0 0 0 0 0 1.9800 -2.5100 0.0000 C 0 0 0 0 0 0 1.9800 -1.6000 0.0000 N 0 0 0 0 0 0 1.1900 -1.1400 0.0000 C 0 0 0 0 0 0 1.1900 -0.2300 0.0000 N 0 0 0 0 0 0 1.9800 0.2300 0.0000 C 0 0 0 0 0 0 1.9800 1.1400 0.0000 C 0 0 0 0 0 0 2.7700 1.6000 0.0000 O 0 0 0 0 0 0 2.7700 2.5100 0.0000 C 0 0 0 0 0 0 1.9800 2.9700 0.0000 C 0 0 0 0 0 0 1.1900 1.6000 0.0000 C 0 0 0 0 0 0 2.7700 -2.9700 0.0000 C 0 0 0 0 0 0 -2.7700 -1.6000 0.0000 C 0 0 0 0 0 0 -2.7700 -2.5100 0.0000 C 0 0 0 0 0 0 -1.9800 -2.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 20 1 0 3 4 1 0 3 18 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 17 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 15 16 1 0 18 19 1 0 19 20 1 0 M END > (8577) R853852 > (8577) C15H15N3OS > (8577) 285.369720458984 > (8577) > (8577) 108 > (8577) A > (8577) 4 > (8577) MyriaScreenII > (8577) http://myriascreen.com/ > (8577) s1c2c(c3c1nc(nc3NCc1occc1)C)CCC2 > (8577) (2-furylmethyl)(2-methyl(5,6,7-trihydrocyclopenta[1,2-b]pyrimidino[5,6-d]thiop hen-4-yl))amine > (8577) 4 > (8577) 4 > (8577) 2 > (8577) -4.57092761993408 > (8577) 4.34477758407593 > (8577) 1 > (8577) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.6300 -0.9400 0.0000 S 0 0 0 0 0 0 -2.4400 -0.4700 0.0000 C 0 0 0 0 0 0 -2.4400 0.4700 0.0000 C 0 0 0 0 0 0 -0.8100 0.4700 0.0000 C 0 0 0 0 0 0 -0.8100 -0.4700 0.0000 C 0 0 0 0 0 0 0.0000 -0.9400 0.0000 N 0 0 0 0 0 0 0.8100 -0.4700 0.0000 C 0 0 0 0 0 0 0.8100 0.4700 0.0000 N 0 0 0 0 0 0 0.0000 0.9400 0.0000 C 0 0 0 0 0 0 0.0000 1.8800 0.0000 O 0 0 0 0 0 0 1.6300 0.9400 0.0000 C 0 0 0 0 0 0 2.4400 0.4700 0.0000 C 0 0 0 0 0 0 3.2600 0.9400 0.0000 C 0 0 0 0 0 0 1.6300 -0.9400 0.0000 S 0 0 0 0 0 0 1.6300 -1.8800 0.0000 C 0 0 0 0 0 0 2.4400 -2.3500 0.0000 C 0 0 0 0 0 0 3.2600 -1.8800 0.0000 O 0 0 0 0 0 0 2.4400 -3.2900 0.0000 C 0 0 0 0 0 0 -4.0700 0.4700 0.0000 C 0 0 0 0 0 0 -4.0700 -0.4700 0.0000 C 0 0 0 0 0 0 -3.2600 -0.9400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 21 1 0 3 4 1 0 3 19 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 19 20 1 0 20 21 1 0 M END > (8578) R854131 > (8578) C15H16N2O2S2 > (8578) 320.436309814453 > (8578) > (8578) 108 > (8578) B > (8578) 4 > (8578) MyriaScreenII > (8578) http://myriascreen.com/ > (8578) s1c2c(c3c1nc(n(c3=O)CC=C)SCC(=O)C)CCC2 > (8578) 2-(2-oxopropylthio)-3-prop-2-enyl-3,5,6,7-tetrahydrocyclopenta[1,2-b]pyrimidin o[5,4-d]thiophen-4-one > (8578) 4 > (8578) 4 > (8578) 5 > (8578) -4.19222164154053 > (8578) 2.45363664627075 > (8578) 2 > (8578) 0 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -3.7400 -0.9600 0.0000 S 0 0 0 0 0 0 -4.5800 -0.4800 0.0000 C 0 0 0 0 0 0 -4.5800 0.4800 0.0000 C 0 0 0 0 0 0 -2.9100 0.4800 0.0000 C 0 0 0 0 0 0 -2.9100 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 N 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 N 0 0 0 0 0 0 -2.0800 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 1.9200 0.0000 O 0 0 0 0 0 0 -0.4200 0.9600 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 1.2500 1.9200 0.0000 C 0 0 0 0 0 0 0.4200 2.4000 0.0000 C 0 0 0 0 0 0 -0.4200 1.9200 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 S 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 1.2500 -1.9200 0.0000 O 0 0 0 0 0 0 2.0800 -0.4800 0.0000 N 0 0 0 0 0 0 2.9100 -0.9600 0.0000 C 0 0 0 0 0 0 3.7400 -0.4800 0.0000 C 0 0 0 0 0 0 4.5800 -0.9600 0.0000 C 0 0 0 0 0 0 4.5800 -1.9200 0.0000 C 0 0 0 0 0 0 5.4100 -2.4000 0.0000 C 0 0 0 0 0 0 6.2400 -1.9200 0.0000 C 0 0 0 0 0 0 6.2400 -0.9600 0.0000 C 0 0 0 0 0 0 5.4100 -0.4800 0.0000 C 0 0 0 0 0 0 -6.2400 0.4800 0.0000 C 0 0 0 0 0 0 -6.2400 -0.4800 0.0000 C 0 0 0 0 0 0 -5.4100 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 32 1 0 3 4 1 0 3 30 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 17 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 30 31 1 0 31 32 1 0 M END > (8579) R854492 > (8579) C25H23N3O2S2 > (8579) 461.608642578125 > (8579) > (8579) 108 > (8579) C > (8579) 4 > (8579) MyriaScreenII > (8579) http://myriascreen.com/ > (8579) s1c2c(c3c1nc(n(c3=O)c1ccccc1)SCC(=O)NCCc1ccccc1)CCC2 > (8579) 2-(4-oxo-3-phenyl(3,5,6,7-tetrahydrocyclopenta[1,2-b]pyrimidino[5,4-d]thiophen -2-ylthio))-N-(2-phenylethyl)acetamide > (8579) 5 > (8579) 3 > (8579) 5 > (8579) -5.99799013137817 > (8579) 6.21759462356567 > (8579) 2 > (8579) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 28 0 0 0 0 0 0 0 0999 V2000 -0.4100 -2.3800 0.0000 S 0 0 0 0 0 0 -1.2300 -1.9000 0.0000 C 0 0 0 0 0 0 -1.2300 -0.9500 0.0000 C 0 0 0 0 0 0 0.4100 -0.9500 0.0000 C 0 0 0 0 0 0 0.4100 -1.9000 0.0000 C 0 0 0 0 0 0 1.2300 -2.3800 0.0000 N 0 0 0 0 0 0 2.0600 -1.9000 0.0000 C 0 0 0 0 0 0 2.0600 -0.9500 0.0000 N 0 0 0 0 0 0 1.2300 -0.4800 0.0000 C 0 0 0 0 0 0 1.2300 0.4700 0.0000 O 0 0 0 0 0 0 0.4100 0.9500 0.0000 C 0 0 0 0 0 0 0.4100 1.9000 0.0000 C 0 0 0 0 0 0 -0.4100 2.3800 0.0000 C 0 0 0 0 0 0 -1.2300 1.9000 0.0000 C 0 0 0 0 0 0 -1.2300 0.9500 0.0000 C 0 0 0 0 0 0 -0.4100 0.4700 0.0000 C 0 0 0 0 0 0 -2.0600 0.4700 0.0000 C 0 0 0 0 0 0 -2.8800 0.9500 0.0000 C 0 0 0 0 0 0 -2.8800 1.9000 0.0000 C 0 0 0 0 0 0 -2.0600 2.3800 0.0000 C 0 0 0 0 0 0 2.8800 -2.3800 0.0000 C 0 0 0 0 0 0 -2.8800 -0.9500 0.0000 C 0 0 0 0 0 0 -2.8800 -1.9000 0.0000 C 0 0 0 0 0 0 -2.0600 -2.3800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 24 1 0 3 4 1 0 3 22 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 21 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 20 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 1 0 23 24 1 0 M END > (8580) R855049 > (8580) C20H16N2OS > (8580) 332.425933837891 > (8580) > (8580) 108 > (8580) D > (8580) 4 > (8580) MyriaScreenII > (8580) http://myriascreen.com/ > (8580) s1c2c(c3c1nc(nc3Oc1ccc3c(c1)cccc3)C)CCC2 > (8580) 2-methyl-4-(2-naphthyloxy)-5,6,7-trihydrocyclopenta[1,2-b]pyrimidino[5,4-d]thi ophene > (8580) 3 > (8580) 4 > (8580) 2 > (8580) -5.31417894363403 > (8580) 5.43697690963745 > (8580) 1 > (8580) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 0.4100 -1.4100 0.0000 S 0 0 0 0 0 0 -0.4100 -0.9400 0.0000 C 0 0 0 0 0 0 -0.4100 0.0000 0.0000 C 0 0 0 0 0 0 1.2200 0.0000 0.0000 C 0 0 0 0 0 0 1.2200 -0.9300 0.0000 C 0 0 0 0 0 0 2.0400 -1.4000 0.0000 N 0 0 0 0 0 0 2.8500 -0.9300 0.0000 C 0 0 0 0 0 0 2.8500 0.0000 0.0000 N 0 0 0 0 0 0 2.0400 0.4700 0.0000 C 0 0 0 0 0 0 2.0300 1.4100 0.0000 N 0 0 0 0 0 0 2.8500 1.8800 0.0000 C 0 0 0 0 0 0 2.8500 2.8200 0.0000 C 0 0 0 0 0 0 1.2200 2.8200 0.0000 C 0 0 0 0 0 0 1.2200 1.8800 0.0000 C 0 0 0 0 0 0 -1.2200 -1.4100 0.0000 C 0 0 0 0 0 0 -2.0400 -0.9400 0.0000 C 0 0 0 0 0 0 -2.8500 -1.4100 0.0000 C 0 0 0 0 0 0 -2.8500 -2.3500 0.0000 C 0 0 0 0 0 0 -2.0400 -2.8200 0.0000 C 0 0 0 0 0 0 -1.2200 -2.3500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (8581) R855073 > (8581) C16H15N3S > (8581) 281.381317138672 > (8581) > (8581) 108 > (8581) E > (8581) 4 > (8581) MyriaScreenII > (8581) http://myriascreen.com/ > (8581) s1c(cc2c1ncnc2N1CCCC1)c1ccccc1 > (8581) 6-phenyl-4-pyrrolidinylthiopheno[2,3-d]pyrimidine > (8581) 3 > (8581) 4 > (8581) 0 > (8581) -4.9000997543335 > (8581) 4.99567842483521 > (8581) 0 > (8581) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 1.2000 -0.9200 0.0000 N 0 0 0 0 0 0 1.2000 -1.8400 0.0000 C 0 0 0 0 0 0 2.0000 -2.3100 0.0000 S 0 0 0 0 0 0 2.8000 -1.8400 0.0000 C 0 0 0 0 0 0 2.7900 -0.9200 0.0000 C 0 0 0 0 0 0 3.5900 -0.4600 0.0000 C 0 0 0 0 0 0 4.3900 -0.9200 0.0000 C 0 0 0 0 0 0 4.3900 -1.8400 0.0000 C 0 0 0 0 0 0 3.5900 -2.3100 0.0000 C 0 0 0 0 0 0 0.4000 -2.3100 0.0000 N 0 0 0 0 0 0 -0.4000 -0.9200 0.0000 N 0 0 0 0 0 0 0.4000 -0.4600 0.0000 C 0 0 0 0 0 0 0.4000 0.4600 0.0000 S 0 0 0 0 0 0 -0.4000 0.9200 0.0000 C 0 0 0 0 0 0 -0.4000 1.8400 0.0000 C 0 0 0 0 0 0 0.4000 2.3100 0.0000 O 0 0 0 0 0 0 -1.2000 2.3100 0.0000 N 0 0 0 0 0 0 -2.0000 1.8400 0.0000 C 0 0 0 0 0 0 -3.5900 1.8400 0.0000 C 0 0 0 0 0 0 -3.5900 0.9200 0.0000 C 0 0 0 0 0 0 -2.7900 0.4600 0.0000 O 0 0 0 0 0 0 -2.0000 0.9200 0.0000 N 0 0 0 0 0 0 -4.3900 0.4600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 18 22 2 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 1 0 M END > (8582) R855219 > (8582) C14H11N5O2S2 > (8582) 345.405853271484 > (8582) > (8582) 108 > (8582) F > (8582) 4 > (8582) MyriaScreenII > (8582) http://myriascreen.com/ > (8582) n12c(sc3c2cccc3)nnc1SCC(=O)Nc1noc(c1)C > (8582) 2-(4-hydro-1,2,4-triazolo[3,4-b]benzothiazol-3-ylthio)-N-(5-methylisoxazol-3-y l)acetamide > (8582) 7 > (8582) 4 > (8582) 3 > (8582) -4.70385217666626 > (8582) 4.23154163360596 > (8582) 2 > (8582) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 0.4100 -1.6500 0.0000 N 0 0 0 0 0 0 0.4100 -2.6000 0.0000 C 0 0 0 0 0 0 1.2300 -3.0700 0.0000 S 0 0 0 0 0 0 2.0500 -2.6000 0.0000 C 0 0 0 0 0 0 2.0500 -1.6500 0.0000 C 0 0 0 0 0 0 2.8600 -1.1800 0.0000 C 0 0 0 0 0 0 3.6800 -1.6500 0.0000 C 0 0 0 0 0 0 3.6800 -2.6000 0.0000 C 0 0 0 0 0 0 2.8600 -3.0700 0.0000 C 0 0 0 0 0 0 -0.4100 -3.0700 0.0000 N 0 0 0 0 0 0 -1.2300 -1.6500 0.0000 N 0 0 0 0 0 0 -0.4100 -1.1800 0.0000 C 0 0 0 0 0 0 -0.4100 -0.2400 0.0000 S 0 0 0 0 0 0 -1.2300 0.2400 0.0000 C 0 0 0 0 0 0 -1.2300 1.1800 0.0000 C 0 0 0 0 0 0 -0.4100 1.6500 0.0000 O 0 0 0 0 0 0 -2.0500 1.6500 0.0000 N 0 0 0 0 0 0 -2.0500 2.6000 0.0000 C 0 0 0 0 0 0 -2.8600 3.0700 0.0000 C 0 0 0 0 0 0 -3.6800 2.6000 0.0000 O 0 0 0 0 0 0 -3.6800 1.6500 0.0000 C 0 0 0 0 0 0 -2.8600 1.1800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (8583) R855251 > (8583) C14H14N4O2S2 > (8583) 334.422912597656 > (8583) > (8583) 108 > (8583) G > (8583) 4 > (8583) MyriaScreenII > (8583) http://myriascreen.com/ > (8583) n12c(sc3c2cccc3)nnc1SCC(=O)N1CCOCC1 > (8583) 2-(4-hydro-1,2,4-triazolo[3,4-b]benzothiazol-3-ylthio)-1-morpholin-4-ylethan-1 -one > (8583) 6 > (8583) 4 > (8583) 3 > (8583) -4.42627811431885 > (8583) 2.95757436752319 > (8583) 2 > (8583) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 0.8200 -0.9500 0.0000 N 0 0 0 0 0 0 0.8200 -1.9000 0.0000 C 0 0 0 0 0 0 1.6400 -2.3700 0.0000 S 0 0 0 0 0 0 2.4600 -1.9000 0.0000 C 0 0 0 0 0 0 2.4600 -0.9500 0.0000 C 0 0 0 0 0 0 3.2900 -0.4700 0.0000 C 0 0 0 0 0 0 4.1100 -0.9500 0.0000 C 0 0 0 0 0 0 4.1100 -1.9000 0.0000 C 0 0 0 0 0 0 3.2900 -2.3700 0.0000 C 0 0 0 0 0 0 0.0000 -2.3700 0.0000 N 0 0 0 0 0 0 -0.8200 -0.9500 0.0000 N 0 0 0 0 0 0 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 S 0 0 0 0 0 0 -0.8200 0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 1.9000 0.0000 C 0 0 0 0 0 0 -1.6400 2.3700 0.0000 O 0 0 0 0 0 0 -2.4600 1.9000 0.0000 C 0 0 0 0 0 0 -3.2900 2.3700 0.0000 C 0 0 0 0 0 0 -4.1100 1.9000 0.0000 C 0 0 0 0 0 0 -4.1100 0.9500 0.0000 C 0 0 0 0 0 0 -3.2900 0.4700 0.0000 C 0 0 0 0 0 0 -2.4600 0.9500 0.0000 C 0 0 0 0 0 0 -3.2900 -0.4700 0.0000 O 0 0 0 0 0 0 -4.1100 -0.9500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 M END > (8584) R855316 > (8584) C17H15N3O2S2 > (8584) 357.457122802734 > (8584) > (8584) 108 > (8584) H > (8584) 4 > (8584) MyriaScreenII > (8584) http://myriascreen.com/ > (8584) n12c(sc3c2cccc3)nnc1SCCOc1cccc(c1)OC > (8584) 1-(2-(4-hydro-1,2,4-triazolo[3,4-b]benzothiazol-3-ylthio)ethoxy)-3-methoxybenz ene > (8584) 5 > (8584) 4 > (8584) 6 > (8584) -5.42242860794067 > (8584) 5.90342903137207 > (8584) 2 > (8584) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 0.8200 -0.2400 0.0000 N 0 0 0 0 0 0 0.8200 -1.1800 0.0000 C 0 0 0 0 0 0 1.6300 -1.6500 0.0000 S 0 0 0 0 0 0 2.4500 -1.1800 0.0000 C 0 0 0 0 0 0 2.4500 -0.2400 0.0000 C 0 0 0 0 0 0 3.2700 0.2400 0.0000 C 0 0 0 0 0 0 4.0800 -0.2400 0.0000 C 0 0 0 0 0 0 4.0800 -1.1800 0.0000 C 0 0 0 0 0 0 3.2700 -1.6500 0.0000 C 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 -0.8200 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.1800 0.0000 S 0 0 0 0 0 0 -0.8200 1.6500 0.0000 C 0 0 0 0 0 0 -1.6300 1.1800 0.0000 C 0 0 0 0 0 0 -2.4500 1.6500 0.0000 C 0 0 0 0 0 0 -3.2700 1.1800 0.0000 C 0 0 0 0 0 0 -3.2700 0.2400 0.0000 C 0 0 0 0 0 0 -2.4500 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6300 0.2400 0.0000 C 0 0 0 0 0 0 -4.0800 -0.2400 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (8585) R855529 > (8585) C15H10FN3S2 > (8585) 315.39501953125 > (8585) > (8585) 108 > (8585) A > (8585) 5 > (8585) MyriaScreenII > (8585) http://myriascreen.com/ > (8585) n12c(sc3c2cccc3)nnc1SCc1ccc(cc1)F > (8585) 3-[(4-fluorophenyl)methylthio]-4-hydro-1,2,4-triazolo[3,4-b]benzothiazole > (8585) 3 > (8585) 4 > (8585) 2 > (8585) -5.18135023117065 > (8585) 5.8267970085144 > (8585) 0 > (8585) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 0.4000 -1.3700 0.0000 N 0 0 0 0 0 0 0.4000 -2.2900 0.0000 C 0 0 0 0 0 0 1.1900 -2.7500 0.0000 S 0 0 0 0 0 0 1.9800 -2.2900 0.0000 C 0 0 0 0 0 0 1.9800 -1.3700 0.0000 C 0 0 0 0 0 0 2.7800 -0.9200 0.0000 C 0 0 0 0 0 0 3.5700 -1.3700 0.0000 C 0 0 0 0 0 0 3.5700 -2.2900 0.0000 C 0 0 0 0 0 0 2.7800 -2.7500 0.0000 C 0 0 0 0 0 0 -0.4000 -2.7500 0.0000 N 0 0 0 0 0 0 -1.1900 -1.3700 0.0000 N 0 0 0 0 0 0 -0.4000 -0.9200 0.0000 C 0 0 0 0 0 0 -0.4000 0.0000 0.0000 S 0 0 0 0 0 0 -1.1900 0.4600 0.0000 C 0 0 0 0 0 0 -1.1900 1.3700 0.0000 C 0 0 0 0 0 0 -0.4000 1.8300 0.0000 O 0 0 0 0 0 0 -1.9800 1.8300 0.0000 C 0 0 0 0 0 0 -1.9800 2.7500 0.0000 C 0 0 0 0 0 0 -3.5700 2.7500 0.0000 C 0 0 0 0 0 0 -3.5700 1.8300 0.0000 C 0 0 0 0 0 0 -2.7800 1.3700 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (8586) R855847 > (8586) C14H9N3OS3 > (8586) 331.443084716797 > (8586) > (8586) 108 > (8586) B > (8586) 5 > (8586) MyriaScreenII > (8586) http://myriascreen.com/ > (8586) n12c(sc3c2cccc3)nnc1SCC(=O)c1cccs1 > (8586) 2-(4-hydro-1,2,4-triazolo[3,4-b]benzothiazol-3-ylthio)-1-(2-thienyl)ethan-1-on e > (8586) 4 > (8586) 4 > (8586) 4 > (8586) -4.83421564102173 > (8586) 4.45854520797729 > (8586) 1 > (8586) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 -4.6900 0.0000 0.0000 S 0 0 0 0 0 0 -4.6900 0.9400 0.0000 C 0 0 0 0 0 0 -3.8800 1.4100 0.0000 C 0 0 0 0 0 0 -3.0600 0.0000 0.0000 C 0 0 0 0 0 0 -3.8800 -0.4700 0.0000 C 0 0 0 0 0 0 -3.8800 -1.4100 0.0000 N 0 0 0 0 0 0 -3.0600 -1.8800 0.0000 C 0 0 0 0 0 0 -2.2500 -1.4100 0.0000 N 0 0 0 0 0 0 -2.2500 -0.4700 0.0000 C 0 0 0 0 0 0 -1.4300 0.0000 0.0000 S 0 0 0 0 0 0 -0.6200 -0.4700 0.0000 C 0 0 0 0 0 0 0.1900 0.0000 0.0000 C 0 0 0 0 0 0 1.0100 -0.4700 0.0000 N 0 0 0 0 0 0 1.8200 0.0000 0.0000 C 0 0 0 0 0 0 2.6300 -0.4700 0.0000 S 0 0 0 0 0 0 3.4400 0.0000 0.0000 C 0 0 0 0 0 0 3.4500 0.9400 0.0000 C 0 0 0 0 0 0 1.8200 0.9400 0.0000 C 0 0 0 0 0 0 1.8200 1.8800 0.0000 C 0 0 0 0 0 0 1.0100 2.3500 0.0000 N 0 0 0 0 0 0 4.1800 1.5200 0.0000 C 0 0 0 0 0 0 5.1000 1.3100 0.0000 C 0 0 0 0 0 0 5.5000 0.4600 0.0000 C 0 0 0 0 0 0 5.0900 -0.3900 0.0000 C 0 0 0 0 0 0 4.1700 -0.5900 0.0000 C 0 0 0 0 0 0 0.1900 0.9400 0.0000 O 0 0 0 0 0 0 -3.0600 -2.8200 0.0000 C 0 0 0 0 0 0 -4.6900 2.8200 0.0000 C 0 0 0 0 0 0 -5.5000 2.3500 0.0000 C 0 0 0 0 0 0 -5.5000 1.4100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 30 1 0 3 4 1 0 3 28 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 27 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 26 2 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 16 25 1 0 17 18 1 0 17 21 1 0 18 19 1 0 19 20 3 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 28 29 1 0 29 30 1 0 M END > (8587) R856126 > (8587) C22H22N4OS3 > (8587) 454.641052246094 > (8587) > (8587) 108 > (8587) C > (8587) 5 > (8587) MyriaScreenII > (8587) http://myriascreen.com/ > (8587) s1c2c(c3c1nc(nc3SCC(Nc1sc3c(c1C#N)CCCCC3)=O)C)CCC2 > (8587) N-(3-cyano(4,5,6,7,8-pentahydrocyclohepta[2,1-d]thiophen-2-yl))-2-(2-methyl(5, 6,7-trihydrocyclopenta[1,2-b]pyrimidino[5,6-d]thiophen-4-ylthio))acetamide > (8587) 5 > (8587) 3 > (8587) 3 > (8587) -5.95759439468384 > (8587) 6.3985390663147 > (8587) 1 > (8587) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -1.6400 -1.6500 0.0000 S 0 0 0 0 0 0 -2.4500 -1.1800 0.0000 C 0 0 0 0 0 0 -2.4500 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8200 -1.1800 0.0000 C 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0.8200 -1.1800 0.0000 C 0 0 0 0 0 0 0.8200 -0.2400 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 1.1800 0.0000 S 0 0 0 0 0 0 0.8200 1.6500 0.0000 C 0 0 0 0 0 0 1.6400 1.1800 0.0000 C 0 0 0 0 0 0 1.6400 0.2400 0.0000 C 0 0 0 0 0 0 2.4500 -0.2400 0.0000 C 0 0 0 0 0 0 3.2700 0.2400 0.0000 C 0 0 0 0 0 0 3.2700 1.1800 0.0000 C 0 0 0 0 0 0 2.4500 1.6500 0.0000 C 0 0 0 0 0 0 4.0900 -0.2400 0.0000 F 0 0 0 0 0 0 1.6400 -1.6500 0.0000 C 0 0 0 0 0 0 -4.0900 -0.2400 0.0000 C 0 0 0 0 0 0 -4.0900 -1.1800 0.0000 C 0 0 0 0 0 0 -3.2700 -1.6500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 22 1 0 3 4 1 0 3 20 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 19 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 20 21 1 0 21 22 1 0 M END > (8588) R856231 > (8588) C17H15FN2S2 > (8588) 330.449981689453 > (8588) > (8588) 108 > (8588) D > (8588) 5 > (8588) MyriaScreenII > (8588) http://myriascreen.com/ > (8588) s1c2c(c3c1nc(nc3SCc1ccc(cc1)F)C)CCC2 > (8588) 4-[(4-fluorophenyl)methylthio]-2-methyl-5,6,7-trihydrocyclopenta[1,2-b]pyrimid ino[5,4-d]thiophene > (8588) 2 > (8588) 4 > (8588) 2 > (8588) -5.20986175537109 > (8588) 5.59401750564575 > (8588) 0 > (8588) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 20 0 0 0 0 0 0 0 0999 V2000 -0.7800 -1.3500 0.0000 S 0 0 0 0 0 0 -1.5600 -0.9000 0.0000 C 0 0 0 0 0 0 -1.5600 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.9000 0.0000 C 0 0 0 0 0 0 0.7800 -1.3500 0.0000 N 0 0 0 0 0 0 1.5600 -0.9000 0.0000 C 0 0 0 0 0 0 1.5600 0.0000 0.0000 N 0 0 0 0 0 0 0.7800 0.4500 0.0000 C 0 0 0 0 0 0 0.7800 1.3500 0.0000 N 0 0 0 0 0 0 2.3400 1.3500 0.0000 N 0 0 0 0 0 0 2.3400 0.4500 0.0000 C 0 0 0 0 0 0 3.1200 0.0000 0.0000 C 0 0 0 0 0 0 2.3400 -1.3500 0.0000 C 0 0 0 0 0 0 -3.1200 0.0000 0.0000 C 0 0 0 0 0 0 -3.1200 -0.9000 0.0000 C 0 0 0 0 0 0 -2.3400 -1.3500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 17 1 0 3 4 1 0 3 15 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 12 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 1 0 16 17 1 0 M END > (8589) R856568 > (8589) C12H12N4S > (8589) 244.320236206055 > (8589) > (8589) 108 > (8589) E > (8589) 5 > (8589) MyriaScreenII > (8589) http://myriascreen.com/ > (8589) s1c2c(c3c1nc(n1c3nnc1C)C)CCC2 > (8589) 3,5-dimethyl-4,8,9,10-tetrahydrocyclopenta[1,2-b]1,2,4-triazolo[4',3'-1,6]pyri midino[5,4-d]thiophene > (8589) 4 > (8589) 4 > (8589) 0 > (8589) -4.13587808609009 > (8589) 3.2057831287384 > (8589) 0 > (8589) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 0.8400 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.0000 0.0000 S 0 0 0 0 0 0 -1.6800 0.4800 0.0000 C 0 0 0 0 0 0 -2.5300 0.0000 0.0000 N 0 0 0 0 0 0 -3.3700 0.4800 0.0000 N 0 0 0 0 0 0 -3.3700 1.4600 0.0000 N 0 0 0 0 0 0 -1.6800 1.4600 0.0000 N 0 0 0 0 0 0 -2.5300 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 -1.4600 0.0000 C 0 0 0 0 0 0 -1.6800 -2.4300 0.0000 C 0 0 0 0 0 0 -2.5300 -2.9200 0.0000 C 0 0 0 0 0 0 -3.3700 -2.4300 0.0000 C 0 0 0 0 0 0 -3.3700 -1.4600 0.0000 C 0 0 0 0 0 0 0.0000 1.4600 0.0000 C 0 0 0 0 0 0 0.8400 1.9500 0.0000 C 0 0 0 0 0 0 1.6800 1.4600 0.0000 C 0 0 0 0 0 0 1.6800 0.4900 0.0000 C 0 0 0 0 0 0 2.5300 0.0000 0.0000 C 0 0 0 0 0 0 3.3700 0.4900 0.0000 C 0 0 0 0 0 0 3.3700 1.4600 0.0000 C 0 0 0 0 0 0 2.5300 1.9500 0.0000 C 0 0 0 0 0 0 0.8400 2.9200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 2 0 16 17 1 0 16 23 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (8590) R856673 > (8590) C17H13N5S > (8590) 319.389923095703 > (8590) > (8590) 108 > (8590) F > (8590) 5 > (8590) MyriaScreenII > (8590) http://myriascreen.com/ > (8590) n1c(Sc2n(nnn2)c2ccccc2)cc(c2c1cccc2)C > (8590) 5-(4-methyl(2-quinolylthio))-1-phenyl-1,2,3,4-tetraazole > (8590) 5 > (8590) 4 > (8590) 2 > (8590) -4.90937042236328 > (8590) 4.55429887771606 > (8590) 0 > (8590) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 -0.4000 -2.2800 0.0000 S 0 0 0 0 0 0 -1.1900 -1.8300 0.0000 C 0 0 0 0 0 0 -1.1900 -0.9100 0.0000 C 0 0 0 0 0 0 0.4000 -0.9100 0.0000 C 0 0 0 0 0 0 0.4000 -1.8300 0.0000 C 0 0 0 0 0 0 1.1900 -2.2800 0.0000 N 0 0 0 0 0 0 1.9800 -1.8300 0.0000 C 0 0 0 0 0 0 1.9800 -0.9100 0.0000 N 0 0 0 0 0 0 1.1900 -0.4600 0.0000 C 0 0 0 0 0 0 1.1900 0.4600 0.0000 N 0 0 0 0 0 0 1.9800 0.9100 0.0000 N 0 0 0 0 0 0 1.9800 1.8300 0.0000 C 0 0 0 0 0 0 0.4000 1.8300 0.0000 C 0 0 0 0 0 0 0.4000 0.9100 0.0000 C 0 0 0 0 0 0 -0.4000 0.4600 0.0000 C 0 0 0 0 0 0 2.7700 2.2800 0.0000 C 0 0 0 0 0 0 2.7700 -2.2800 0.0000 C 0 0 0 0 0 0 -2.7700 -0.9100 0.0000 C 0 0 0 0 0 0 -2.7700 -1.8300 0.0000 C 0 0 0 0 0 0 -1.9800 -2.2800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 20 1 0 3 4 1 0 3 18 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 17 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 12 16 1 0 13 14 2 0 14 15 1 0 18 19 1 0 19 20 1 0 M END > (8591) R856959 > (8591) C15H16N4S > (8591) 284.385009765625 > (8591) > (8591) 108 > (8591) G > (8591) 5 > (8591) MyriaScreenII > (8591) http://myriascreen.com/ > (8591) s1c2c(c3c1nc(nc3n1nc(cc1C)C)C)CCC2 > (8591) 4-(3,5-dimethylpyrazolyl)-2-methyl-5,6,7-trihydrocyclopenta[1,2-b]pyrimidino[5 ,4-d]thiophene > (8591) 4 > (8591) 4 > (8591) 0 > (8591) -4.61380577087402 > (8591) 4.1053581237793 > (8591) 0 > (8591) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 0.4100 -1.6500 0.0000 N 0 0 0 0 0 0 0.4100 -2.6000 0.0000 C 0 0 0 0 0 0 1.2300 -3.0700 0.0000 S 0 0 0 0 0 0 2.0500 -2.6000 0.0000 C 0 0 0 0 0 0 2.0500 -1.6500 0.0000 C 0 0 0 0 0 0 2.8600 -1.1800 0.0000 C 0 0 0 0 0 0 3.6800 -1.6500 0.0000 C 0 0 0 0 0 0 3.6800 -2.6000 0.0000 C 0 0 0 0 0 0 2.8600 -3.0700 0.0000 C 0 0 0 0 0 0 -0.4100 -3.0700 0.0000 N 0 0 0 0 0 0 -1.2300 -1.6500 0.0000 N 0 0 0 0 0 0 -0.4100 -1.1800 0.0000 C 0 0 0 0 0 0 -0.4100 -0.2400 0.0000 S 0 0 0 0 0 0 -1.2300 0.2400 0.0000 C 0 0 0 0 0 0 -1.2300 1.1800 0.0000 C 0 0 0 0 0 0 -0.4100 1.6500 0.0000 O 0 0 0 0 0 0 -2.0500 1.6500 0.0000 C 0 0 0 0 0 0 -2.0500 2.6000 0.0000 C 0 0 0 0 0 0 -2.8600 3.0700 0.0000 C 0 0 0 0 0 0 -3.6800 2.6000 0.0000 C 0 0 0 0 0 0 -3.6800 1.6500 0.0000 C 0 0 0 0 0 0 -2.8600 1.1800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (8592) R857025 > (8592) C16H11N3OS2 > (8592) 325.414947509766 > (8592) > (8592) 108 > (8592) H > (8592) 5 > (8592) MyriaScreenII > (8592) http://myriascreen.com/ > (8592) n12c(sc3c2cccc3)nnc1SCC(=O)c1ccccc1 > (8592) 2-(4-hydro-1,2,4-triazolo[3,4-b]benzothiazol-3-ylthio)-1-phenylethan-1-one > (8592) 4 > (8592) 4 > (8592) 3 > (8592) -5.00400495529175 > (8592) 4.90879392623901 > (8592) 1 > (8592) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 0.4100 -3.0400 0.0000 N 0 0 0 0 0 0 0.4100 -3.9800 0.0000 C 0 0 0 0 0 0 1.2200 -4.4400 0.0000 S 0 0 0 0 0 0 2.0300 -3.9800 0.0000 C 0 0 0 0 0 0 2.0300 -3.0400 0.0000 C 0 0 0 0 0 0 2.8400 -2.5700 0.0000 C 0 0 0 0 0 0 3.6500 -3.0400 0.0000 C 0 0 0 0 0 0 3.6500 -3.9800 0.0000 C 0 0 0 0 0 0 2.8400 -4.4400 0.0000 C 0 0 0 0 0 0 -0.4100 -4.4400 0.0000 N 0 0 0 0 0 0 -1.2200 -3.0400 0.0000 N 0 0 0 0 0 0 -0.4100 -2.5700 0.0000 C 0 0 0 0 0 0 -0.4100 -1.6400 0.0000 S 0 0 0 0 0 0 -1.2200 -1.1700 0.0000 C 0 0 0 0 0 0 -1.2200 -0.2300 0.0000 C 0 0 0 0 0 0 -0.4100 0.2300 0.0000 O 0 0 0 0 0 0 -2.0300 0.2300 0.0000 N 0 0 0 0 0 0 -2.0300 1.1700 0.0000 C 0 0 0 0 0 0 -1.2200 1.6400 0.0000 C 0 0 0 0 0 0 -2.0300 3.0400 0.0000 C 0 0 0 0 0 0 -2.8400 2.5700 0.0000 C 0 0 0 0 0 0 -2.8400 1.6400 0.0000 S 0 0 0 0 0 0 -3.6500 3.0400 0.0000 C 0 0 0 0 0 0 -3.6500 3.9800 0.0000 C 0 0 0 0 0 0 -2.8400 4.4400 0.0000 C 0 0 0 0 0 0 -2.0300 3.9800 0.0000 C 0 0 0 0 0 0 -0.4100 2.1100 0.0000 C 0 0 0 0 0 0 0.4100 1.6400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 18 22 1 0 19 20 1 0 19 27 1 0 20 21 2 0 20 26 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 27 28 3 0 M END > (8593) R857033 > (8593) C19H15N5OS3 > (8593) 425.559204101563 > (8593) > (8593) 108 > (8593) A > (8593) 6 > (8593) MyriaScreenII > (8593) http://myriascreen.com/ > (8593) n12c(sc3c2cccc3)nnc1SCC(=O)Nc1c(c2c(s1)CCCC2)C#N > (8593) N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))-2-(4-hydro-1,2,4-triazolo [3,4-b]benzothiazol-3-ylthio)acetamide > (8593) 6 > (8593) 3 > (8593) 3 > (8593) -5.69756269454956 > (8593) 6.13372278213501 > (8593) 1 > (8593) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 -2.5400 0.4900 0.0000 N 0 0 0 0 0 0 -3.3800 0.9800 0.0000 C 0 0 0 0 0 0 -3.3800 1.9600 0.0000 N 0 0 0 0 0 0 -1.6900 1.9600 0.0000 N 0 0 0 0 0 0 -1.7000 0.9800 0.0000 C 0 0 0 0 0 0 -0.8500 0.4900 0.0000 S 0 0 0 0 0 0 0.0000 0.9800 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 -0.4900 0.0000 O 0 0 0 0 0 0 1.6900 0.9800 0.0000 C 0 0 0 0 0 0 1.6900 1.9600 0.0000 C 0 0 0 0 0 0 2.5400 2.4400 0.0000 C 0 0 0 0 0 0 3.3800 1.9600 0.0000 C 0 0 0 0 0 0 3.3800 0.9800 0.0000 C 0 0 0 0 0 0 2.5400 0.4900 0.0000 C 0 0 0 0 0 0 4.2300 0.4900 0.0000 O 0 0 0 0 0 0 5.0800 0.9800 0.0000 C 0 0 0 0 0 0 5.0800 1.9600 0.0000 C 0 0 0 0 0 0 4.2300 2.4400 0.0000 O 0 0 0 0 0 0 -4.2300 0.4900 0.0000 C 0 0 0 0 0 0 -4.2300 -0.4900 0.0000 C 0 0 0 0 0 0 -3.3800 -0.9800 0.0000 C 0 0 0 0 0 0 -2.5400 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 -0.9800 0.0000 C 0 0 0 0 0 0 -1.6900 -1.9600 0.0000 C 0 0 0 0 0 0 -2.5400 -2.4400 0.0000 C 0 0 0 0 0 0 -3.3800 -1.9600 0.0000 C 0 0 0 0 0 0 -5.0800 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 23 1 0 2 3 2 0 2 20 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 19 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 2 0 21 22 1 0 21 28 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (8594) R857092 > (8594) C21H17N3O3S > (8594) 391.450408935547 > (8594) > (8594) 108 > (8594) B > (8594) 6 > (8594) MyriaScreenII > (8594) http://myriascreen.com/ > (8594) n12c(nnc1SCC(=O)c1ccc3c(c1)OCCO3)cc(c1c2cccc1)C > (8594) 1-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-(5-methyl(10-hydro-1,2,4-triazolo[4,3- a]quinolinylthio))ethan-1-one > (8594) 6 > (8594) 4 > (8594) 4 > (8594) -5.26491451263428 > (8594) 4.74263143539429 > (8594) 3 > (8594) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -0.4000 0.7000 0.0000 C 0 0 0 0 0 0 -1.2100 1.1600 0.0000 C 0 0 0 0 0 0 -2.0100 0.7000 0.0000 S 0 0 0 0 0 0 -2.8200 1.1600 0.0000 C 0 0 0 0 0 0 -3.6200 0.7000 0.0000 N 0 0 0 0 0 0 -4.4300 1.1600 0.0000 N 0 0 0 0 0 0 -4.4300 2.0900 0.0000 N 0 0 0 0 0 0 -2.8200 2.0900 0.0000 N 0 0 0 0 0 0 -3.6200 -0.2300 0.0000 C 0 0 0 0 0 0 -2.8200 -0.7000 0.0000 C 0 0 0 0 0 0 -2.8200 -1.6300 0.0000 C 0 0 0 0 0 0 -3.6200 -2.0900 0.0000 C 0 0 0 0 0 0 -4.4300 -1.6300 0.0000 C 0 0 0 0 0 0 -4.4300 -0.7000 0.0000 C 0 0 0 0 0 0 -0.4000 -0.2300 0.0000 O 0 0 0 0 0 0 0.4000 1.1700 0.0000 N 0 0 0 0 0 0 1.2100 0.7000 0.0000 C 0 0 0 0 0 0 1.2100 -0.2300 0.0000 C 0 0 0 0 0 0 2.8200 -0.2300 0.0000 C 0 0 0 0 0 0 2.8200 0.7000 0.0000 C 0 0 0 0 0 0 2.0100 1.1700 0.0000 S 0 0 0 0 0 0 3.6200 1.1700 0.0000 C 0 0 0 0 0 0 4.4300 0.7000 0.0000 C 0 0 0 0 0 0 4.4300 -0.2300 0.0000 C 0 0 0 0 0 0 0.7400 -1.0300 0.0000 C 0 0 0 0 0 0 -0.1900 -1.0300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 16 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 1 0 17 18 2 0 17 21 1 0 18 19 1 0 18 25 1 0 19 20 2 0 19 24 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 25 26 3 0 M END > (8595) R857165 > (8595) C17H14N6OS2 > (8595) 382.470001220703 > (8595) > (8595) 108 > (8595) C > (8595) 6 > (8595) MyriaScreenII > (8595) http://myriascreen.com/ > (8595) C(CSc1n(nnn1)c1ccccc1)(=O)Nc1c(c2c(s1)CCC2)C#N > (8595) N-(3-cyano(4,5,6-trihydrocyclopenta[1,2-d]thiophen-2-yl))-2-(1-phenyl(1,2,3,4- tetraazol-5-ylthio))acetamide > (8595) 7 > (8595) 4 > (8595) 3 > (8595) -4.80975389480591 > (8595) 4.05622577667236 > (8595) 1 > (8595) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 1.2200 0.0000 C 0 0 0 0 0 0 -1.6800 0.7300 0.0000 S 0 0 0 0 0 0 -2.5200 1.2100 0.0000 C 0 0 0 0 0 0 -3.3700 0.7300 0.0000 N 0 0 0 0 0 0 -4.2100 1.2100 0.0000 N 0 0 0 0 0 0 -4.2100 2.1900 0.0000 N 0 0 0 0 0 0 -2.5200 2.1900 0.0000 N 0 0 0 0 0 0 -3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 -0.7300 0.0000 C 0 0 0 0 0 0 -2.5200 -1.7000 0.0000 C 0 0 0 0 0 0 -3.3700 -2.1900 0.0000 C 0 0 0 0 0 0 -4.2100 -1.7000 0.0000 C 0 0 0 0 0 0 -4.2100 -0.7300 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 O 0 0 0 0 0 0 0.8400 1.2200 0.0000 N 0 0 0 0 0 0 1.6800 0.7300 0.0000 C 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 2.5200 -0.7200 0.0000 C 0 0 0 0 0 0 3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 3.3700 0.7300 0.0000 C 0 0 0 0 0 0 2.5200 1.2200 0.0000 C 0 0 0 0 0 0 4.2100 -0.7200 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 16 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (8596) R857173 > (8596) C15H12FN5OS > (8596) 329.357788085938 > (8596) > (8596) 108 > (8596) D > (8596) 6 > (8596) MyriaScreenII > (8596) http://myriascreen.com/ > (8596) C(CSc1n(nnn1)c1ccccc1)(=O)Nc1ccc(cc1)F > (8596) N-(4-fluorophenyl)-2-(1-phenyl(1,2,3,4-tetraazol-5-ylthio))acetamide > (8596) 6 > (8596) 4 > (8596) 3 > (8596) -4.48608160018921 > (8596) 3.91970658302307 > (8596) 1 > (8596) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.4700 -1.1900 0.0000 S 0 0 0 0 0 0 -3.3000 -0.7100 0.0000 C 0 0 0 0 0 0 -3.3000 0.2400 0.0000 C 0 0 0 0 0 0 -1.6500 0.2400 0.0000 C 0 0 0 0 0 0 -1.6500 -0.7100 0.0000 C 0 0 0 0 0 0 -0.8200 -1.1900 0.0000 N 0 0 0 0 0 0 0.0000 -0.7100 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 -0.8200 0.7100 0.0000 C 0 0 0 0 0 0 -0.8200 1.6700 0.0000 O 0 0 0 0 0 0 0.8200 0.7100 0.0000 C 0 0 0 0 0 0 0.8200 1.6700 0.0000 C 0 0 0 0 0 0 1.6500 2.1400 0.0000 C 0 0 0 0 0 0 0.8200 -1.1900 0.0000 S 0 0 0 0 0 0 0.8200 -2.1400 0.0000 C 0 0 0 0 0 0 1.6500 -2.6200 0.0000 C 0 0 0 0 0 0 2.4700 -2.1400 0.0000 O 0 0 0 0 0 0 1.6500 -3.5700 0.0000 C 0 0 0 0 0 0 2.4700 -4.0500 0.0000 S 0 0 0 0 0 0 2.4700 -5.0000 0.0000 C 0 0 0 0 0 0 1.6500 -5.4700 0.0000 C 0 0 0 0 0 0 0.8200 -4.0500 0.0000 C 0 0 0 0 0 0 -4.1200 0.7100 0.0000 C 0 0 0 0 0 0 -4.9500 0.2400 0.0000 C 0 0 0 0 0 0 -4.9500 -0.7100 0.0000 C 0 0 0 0 0 0 -4.1200 -1.1900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 26 1 0 3 4 1 0 3 23 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > (8597) R857254 > (8597) C19H18N2O2S3 > (8597) 402.562194824219 > (8597) > (8597) 108 > (8597) E > (8597) 6 > (8597) MyriaScreenII > (8597) http://myriascreen.com/ > (8597) s1c2c(c3c1nc(n(c3=O)CC=C)SCC(=O)c1sccc1)CCCC2 > (8597) 2-(2-oxo-2-(2-thienyl)ethylthio)-3-prop-2-enyl-3,5,6,7,8-pentahydrobenzo[b]thi opheno[2,3-d]pyrimidin-4-one > (8597) 4 > (8597) 4 > (8597) 6 > (8597) -5.11218976974487 > (8597) 4.23549795150757 > (8597) 2 > (8597) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.0600 -0.2400 0.0000 S 0 0 0 0 0 0 -2.8900 0.2400 0.0000 C 0 0 0 0 0 0 -2.8900 1.1900 0.0000 C 0 0 0 0 0 0 -1.2400 1.1900 0.0000 C 0 0 0 0 0 0 -1.2400 0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -0.2400 0.0000 N 0 0 0 0 0 0 0.4100 0.2400 0.0000 C 0 0 0 0 0 0 0.4100 1.1900 0.0000 N 0 0 0 0 0 0 -0.4100 1.6700 0.0000 C 0 0 0 0 0 0 -0.4100 2.6200 0.0000 O 0 0 0 0 0 0 1.2400 1.6700 0.0000 C 0 0 0 0 0 0 2.0600 1.1900 0.0000 C 0 0 0 0 0 0 2.8800 1.6700 0.0000 C 0 0 0 0 0 0 1.2400 -0.2400 0.0000 S 0 0 0 0 0 0 1.2400 -1.1900 0.0000 C 0 0 0 0 0 0 2.0600 -1.6700 0.0000 C 0 0 0 0 0 0 3.7100 -1.6700 0.0000 C 0 0 0 0 0 0 3.7100 -2.6200 0.0000 N 0 0 0 0 0 0 2.8900 -3.0900 0.0000 O 0 0 0 0 0 0 2.0600 -2.6200 0.0000 C 0 0 0 0 0 0 1.2400 -3.0900 0.0000 C 0 0 0 0 0 0 4.5300 -1.1900 0.0000 C 0 0 0 0 0 0 -3.7100 1.6700 0.0000 C 0 0 0 0 0 0 -4.5300 1.1900 0.0000 C 0 0 0 0 0 0 -4.5300 0.2400 0.0000 C 0 0 0 0 0 0 -3.7100 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 26 1 0 3 4 1 0 3 23 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 20 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > (8598) R857394 > (8598) C19H21N3O2S2 > (8598) 387.526763916016 > (8598) > (8598) 108 > (8598) F > (8598) 6 > (8598) MyriaScreenII > (8598) http://myriascreen.com/ > (8598) s1c2c(c3c1nc(n(c3=O)CC=C)SCc1c(onc1C)C)CCCC2 > (8598) 2-[(3,5-dimethylisoxazol-4-yl)methylthio]-3-prop-2-enyl-3,5,6,7,8-pentahydrobe nzo[b]thiopheno[2,3-d]pyrimidin-4-one > (8598) 5 > (8598) 4 > (8598) 5 > (8598) -5.16939115524292 > (8598) 4.64514350891113 > (8598) 2 > (8598) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.4200 -1.7000 0.0000 S 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 1.2600 -1.7000 0.0000 N 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 N 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 O 0 0 0 0 0 0 2.9400 0.2400 0.0000 C 0 0 0 0 0 0 3.7800 -0.2400 0.0000 C 0 0 0 0 0 0 4.6200 0.2400 0.0000 C 0 0 0 0 0 0 2.9400 -1.7000 0.0000 S 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7800 0.2400 0.0000 C 0 0 0 0 0 0 -3.7800 1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 1.7000 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -4.6200 1.7000 0.0000 C 0 0 0 0 0 0 -4.6200 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 15 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 14 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (8599) R857637 > (8599) C17H16N2OS2 > (8599) 328.458923339844 > (8599) > (8599) 108 > (8599) G > (8599) 6 > (8599) MyriaScreenII > (8599) http://myriascreen.com/ > (8599) s1cc(c2c1[nH]c(n(c2=O)CC=C)=S)c1cc(c(cc1)C)C > (8599) 5-(3,4-dimethylphenyl)-3-prop-2-enyl-2-thioxo-1,3-dihydrothiopheno[2,3-d]pyrim idin-4-one > (8599) 3 > (8599) 4 > (8599) 3 > (8599) -4.49545669555664 > (8599) 3.35938119888306 > (8599) 1 > (8599) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -3.7400 -0.7200 0.0000 S 0 0 0 0 0 0 -4.5700 -0.2400 0.0000 C 0 0 0 0 0 0 -4.5700 0.7200 0.0000 C 0 0 0 0 0 0 -2.9100 0.7200 0.0000 C 0 0 0 0 0 0 -2.9100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0800 -0.7200 0.0000 N 0 0 0 0 0 0 -1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2500 0.7200 0.0000 N 0 0 0 0 0 0 -2.0800 1.2000 0.0000 C 0 0 0 0 0 0 -2.0800 2.1600 0.0000 O 0 0 0 0 0 0 -0.4200 1.2000 0.0000 C 0 0 0 0 0 0 0.4100 0.7200 0.0000 C 0 0 0 0 0 0 1.2500 1.2000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7200 0.0000 S 0 0 0 0 0 0 -0.4200 -1.6800 0.0000 C 0 0 0 0 0 0 0.4100 -2.1600 0.0000 C 0 0 0 0 0 0 1.2500 -1.6800 0.0000 O 0 0 0 0 0 0 0.4100 -3.1200 0.0000 N 0 0 0 0 0 0 1.2500 -3.6000 0.0000 C 0 0 0 0 0 0 2.0800 -3.1200 0.0000 C 0 0 0 0 0 0 2.9100 -3.6000 0.0000 C 0 0 0 0 0 0 2.9100 -4.5600 0.0000 C 0 0 0 0 0 0 2.0800 -5.0400 0.0000 C 0 0 0 0 0 0 1.2500 -4.5600 0.0000 C 0 0 0 0 0 0 2.0800 -6.0000 0.0000 O 0 0 0 0 0 0 2.9100 -6.4800 0.0000 C 0 0 0 0 0 0 3.7400 -6.0000 0.0000 C 0 0 0 0 0 0 3.7400 -5.0400 0.0000 O 0 0 0 0 0 0 -6.2300 0.7200 0.0000 C 0 0 0 0 0 0 -6.2300 -0.2400 0.0000 C 0 0 0 0 0 0 -5.4000 -0.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 31 1 0 3 4 1 0 3 29 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 22 28 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 29 30 1 0 30 31 1 0 M END > (8600) R857653 > (8600) C22H21N3O4S2 > (8600) 455.558563232422 > (8600) > (8600) 108 > (8600) H > (8600) 6 > (8600) MyriaScreenII > (8600) http://myriascreen.com/ > (8600) s1c2c(c3c1nc(n(c3=O)CC=C)SCC(=O)Nc1ccc3c(c1)OCCO3)CCC2 > (8600) N-(2H,3H-benzo[e]1,4-dioxin-6-yl)-2-(4-oxo-3-prop-2-enyl(3,5,6,7-tetrahydrocyc lopenta[1,2-b]pyrimidino[5,4-d]thiophen-2-ylthio))acetamide > (8600) 7 > (8600) 4 > (8600) 5 > (8600) -5.2494158744812 > (8600) 4.39995241165161 > (8600) 4 > (8600) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.4300 1.8800 0.0000 C 0 0 0 0 0 0 -1.3200 1.3700 0.0000 C 0 0 0 0 0 0 -1.3200 0.3600 0.0000 C 0 0 0 0 0 0 -0.4300 -0.1600 0.0000 N 0 0 0 0 0 0 -0.4400 -1.1900 0.0000 C 0 0 0 0 0 0 0.4300 -1.6800 0.0000 C 0 0 0 0 0 0 1.3100 -1.1900 0.0000 C 0 0 0 0 0 0 2.1900 -1.6800 0.0000 C 0 0 0 0 0 0 2.1900 -2.7100 0.0000 C 0 0 0 0 0 0 1.3100 -3.2100 0.0000 C 0 0 0 0 0 0 0.4300 -2.7100 0.0000 C 0 0 0 0 0 0 3.0700 -3.2200 0.0000 F 0 0 0 0 0 0 -1.3200 -1.6800 0.0000 O 0 0 0 0 0 0 -2.1900 -0.1400 0.0000 C 0 0 0 0 0 0 -3.0800 0.3600 0.0000 C 0 0 0 0 0 0 -3.0800 1.3700 0.0000 C 0 0 0 0 0 0 -2.1900 1.8800 0.0000 C 0 0 0 0 0 0 0.4500 1.3800 0.0000 N 0 0 0 0 0 0 1.3200 1.8900 0.0000 C 0 0 0 0 0 0 1.3000 2.6900 0.0000 N 0 0 0 0 0 0 2.1600 3.2200 0.0000 C 0 0 0 0 0 0 3.0500 2.7000 0.0000 C 0 0 0 0 0 0 3.0800 1.9000 0.0000 C 0 0 0 0 0 0 2.1900 1.3800 0.0000 C 0 0 0 0 0 0 -0.4300 2.9000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 25 2 0 2 3 1 0 2 17 2 0 3 4 1 0 3 14 2 0 4 5 1 0 5 6 1 0 5 13 2 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (8601) ST084785 > (8601) C19H14FN3O2 > (8601) 335.337585449219 > (8601) > (8601) 108 > (8601) A > (8601) 7 > (8601) MyriaScreenII > (8601) http://myriascreen.com/ > (8601) C(c1c(NC(c2ccc(cc2)F)=O)cccc1)(Nc1ncccc1)=O > (8601) {2-[(4-fluorophenyl)carbonylamino]phenyl}-N-(2-pyridyl)carboxamide > (8601) 5 > (8601) 4 > (8601) 1 > (8601) -4.22954750061035 > (8601) 2.88834023475647 > (8601) 2 > (8601) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.8600 1.1000 0.0000 N 0 0 0 0 0 0 -0.0800 0.7900 0.0000 C 0 0 0 0 0 0 -0.0800 -0.2100 0.0000 C 0 0 0 0 0 0 0.8600 -0.5300 0.0000 O 0 0 0 0 0 0 1.4300 0.2900 0.0000 C 0 0 0 0 0 0 2.4300 0.2900 0.0000 C 0 0 0 0 0 0 2.9300 -0.5800 0.0000 C 0 0 0 0 0 0 2.4300 -1.4300 0.0000 C 0 0 0 0 0 0 2.9300 -2.3000 0.0000 C 0 0 0 0 0 0 3.9300 -2.3000 0.0000 C 0 0 0 0 0 0 4.4300 -1.4300 0.0000 C 0 0 0 0 0 0 3.9300 -0.5800 0.0000 C 0 0 0 0 0 0 -0.9500 -0.7100 0.0000 C 0 0 0 0 0 0 -1.8200 -0.2100 0.0000 C 0 0 0 0 0 0 -1.8200 0.7900 0.0000 C 0 0 0 0 0 0 -2.6900 1.3000 0.0000 C 0 0 0 0 0 0 -2.6900 2.3000 0.0000 O 0 0 0 0 0 0 -3.5600 0.7900 0.0000 O 0 0 0 0 0 0 -4.4300 1.2900 0.0000 C 0 0 0 0 0 0 -0.9500 1.2900 0.0000 C 0 0 0 0 0 0 -0.9500 -1.7100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 2 20 1 0 3 4 1 0 3 13 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 13 21 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 16 18 1 0 18 19 1 0 M END > (8602) ST084808 > (8602) C16H14N2O3 > (8602) 282.298828125 > (8602) > (8602) 108 > (8602) B > (8602) 7 > (8602) MyriaScreenII > (8602) http://myriascreen.com/ > (8602) n1c2c(c(N)cc(c2)C(=O)OC)oc1Cc1ccccc1 > (8602) methyl 7-amino-2-benzylbenzoxazole-5-carboxylate > (8602) 5 > (8602) 4 > (8602) 3 > (8602) -4.27896022796631 > (8602) 3.60035252571106 > (8602) 3 > (8602) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 3.9100 2.7900 0.0000 C 0 0 0 0 0 0 2.9100 2.7900 0.0000 O 0 0 0 0 0 0 2.4000 1.9200 0.0000 C 0 0 0 0 0 0 2.9100 1.0500 0.0000 C 0 0 0 0 0 0 2.4000 0.1800 0.0000 C 0 0 0 0 0 0 1.4000 0.1800 0.0000 C 0 0 0 0 0 0 0.9000 -0.6900 0.0000 C 0 0 0 0 0 0 -0.1100 -0.6900 0.0000 C 0 0 0 0 0 0 -0.2900 -1.5200 0.0000 C 0 0 0 0 0 0 -1.2900 -2.1500 0.0000 C 0 0 0 0 0 0 -0.7800 -2.7900 0.0000 C 0 0 0 0 0 0 -1.8000 -1.2800 0.0000 C 0 0 0 0 0 0 -2.1400 -2.7200 0.0000 N 0 0 0 0 0 0 -3.0200 -2.2100 0.0000 C 0 0 0 0 0 0 -3.9100 -2.7200 0.0000 C 0 0 0 0 0 0 -3.0200 -1.1900 0.0000 O 0 0 0 0 0 0 0.4000 -2.2400 0.0000 O 0 0 0 0 0 0 1.2100 -1.6500 0.0000 N 0 0 0 0 0 0 0.9000 1.0500 0.0000 C 0 0 0 0 0 0 1.4000 1.9200 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 20 2 0 4 5 2 0 5 6 1 0 6 7 1 0 6 19 2 0 7 8 1 0 7 18 2 0 8 9 2 0 9 10 1 0 9 17 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 17 18 1 0 19 20 1 0 M END > (8603) ST084849 > (8603) C15H18N2O3 > (8603) 274.319610595703 > (8603) > (8603) 108 > (8603) C > (8603) 7 > (8603) MyriaScreenII > (8603) http://myriascreen.com/ > (8603) COc1ccc(cc1)c1noc(c1)C(C)(C)NC(C)=O > (8603) N-{1-[3-(4-methoxyphenyl)isoxazol-5-yl]-isopropyl}acetamide > (8603) 5 > (8603) 4 > (8603) 2 > (8603) -3.99133825302124 > (8603) 2.76282739639282 > (8603) 3 > (8603) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.0800 -3.0800 0.0000 C 0 0 0 0 0 0 -3.9200 -2.5900 0.0000 C 0 0 0 0 0 0 -3.9200 -1.6200 0.0000 C 0 0 0 0 0 0 -3.0800 -1.1300 0.0000 C 0 0 0 0 0 0 -2.2400 -1.6200 0.0000 C 0 0 0 0 0 0 -2.2400 -2.5900 0.0000 C 0 0 0 0 0 0 -1.3900 -3.0800 0.0000 C 0 0 0 0 0 0 -1.3900 -4.0500 0.0000 O 0 0 0 0 0 0 -0.5500 -2.5900 0.0000 N 0 0 0 0 0 0 -0.5500 -1.6200 0.0000 C 0 0 0 0 0 0 0.2900 -1.1300 0.0000 C 0 0 0 0 0 0 0.2900 -0.1600 0.0000 C 0 0 0 0 0 0 1.9700 -0.1600 0.0000 C 0 0 0 0 0 0 2.4600 0.6800 0.0000 C 0 0 0 0 0 0 1.9700 1.5200 0.0000 C 0 0 0 0 0 0 2.4600 2.3700 0.0000 C 0 0 0 0 0 0 3.4300 2.3700 0.0000 C 0 0 0 0 0 0 3.9200 1.5200 0.0000 C 0 0 0 0 0 0 3.4300 0.6800 0.0000 C 0 0 0 0 0 0 3.9200 3.2100 0.0000 O 0 0 0 0 0 0 3.4300 4.0500 0.0000 C 0 0 0 0 0 0 1.9700 -1.1300 0.0000 N 0 0 0 0 0 0 1.1200 -1.6200 0.0000 O 0 0 0 0 0 0 -3.0800 -4.0500 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 24 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 23 1 0 12 13 1 0 13 14 1 0 13 22 2 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 1 0 22 23 1 0 M END > (8604) ST084876 > (8604) C18H15FN2O3 > (8604) 326.327178955078 > (8604) > (8604) 108 > (8604) D > (8604) 7 > (8604) MyriaScreenII > (8604) http://myriascreen.com/ > (8604) c1(ccccc1C(NCc1cc(no1)c1ccc(cc1)OC)=O)F > (8604) (2-fluorophenyl)-N-{[3-(4-methoxyphenyl)isoxazol-5-yl]methyl}carboxamide > (8604) 5 > (8604) 4 > (8604) 3 > (8604) -4.50130224227905 > (8604) 3.81840491294861 > (8604) 3 > (8604) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.0800 -3.0800 0.0000 C 0 0 0 0 0 0 -3.9200 -2.5900 0.0000 C 0 0 0 0 0 0 -3.9200 -1.6200 0.0000 C 0 0 0 0 0 0 -3.0800 -1.1300 0.0000 C 0 0 0 0 0 0 -2.2400 -1.6200 0.0000 C 0 0 0 0 0 0 -2.2400 -2.5900 0.0000 C 0 0 0 0 0 0 -1.3900 -3.0800 0.0000 C 0 0 0 0 0 0 -1.3900 -4.0500 0.0000 O 0 0 0 0 0 0 -0.5500 -2.5900 0.0000 N 0 0 0 0 0 0 -0.5500 -1.6200 0.0000 C 0 0 0 0 0 0 0.2900 -1.1300 0.0000 C 0 0 0 0 0 0 0.2900 -0.1600 0.0000 C 0 0 0 0 0 0 1.9700 -0.1600 0.0000 C 0 0 0 0 0 0 2.4600 0.6800 0.0000 C 0 0 0 0 0 0 1.9700 1.5200 0.0000 C 0 0 0 0 0 0 2.4600 2.3700 0.0000 C 0 0 0 0 0 0 3.4300 2.3700 0.0000 C 0 0 0 0 0 0 3.9200 1.5200 0.0000 C 0 0 0 0 0 0 3.4300 0.6800 0.0000 C 0 0 0 0 0 0 3.9200 3.2100 0.0000 O 0 0 0 0 0 0 3.4300 4.0500 0.0000 C 0 0 0 0 0 0 1.9700 -1.1300 0.0000 N 0 0 0 0 0 0 1.1200 -1.6200 0.0000 O 0 0 0 0 0 0 -3.0800 -4.0500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 24 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 23 1 0 12 13 1 0 13 14 1 0 13 22 2 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 1 0 22 23 1 0 M END > (8605) ST084877 > (8605) C18H15ClN2O3 > (8605) 342.781494140625 > (8605) > (8605) 108 > (8605) E > (8605) 7 > (8605) MyriaScreenII > (8605) http://myriascreen.com/ > (8605) c1(ccccc1C(NCc1cc(no1)c1ccc(cc1)OC)=O)Cl > (8605) (2-chlorophenyl)-N-{[3-(4-methoxyphenyl)isoxazol-5-yl]methyl}carboxamide > (8605) 5 > (8605) 4 > (8605) 3 > (8605) -4.70825862884521 > (8605) 4.28616809844971 > (8605) 3 > (8605) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 1.6600 -0.8900 0.0000 C 0 0 0 0 0 0 0.8300 -0.4100 0.0000 C 0 0 0 0 0 0 0.8300 0.5400 0.0000 C 0 0 0 0 0 0 1.6600 1.0200 0.0000 C 0 0 0 0 0 0 2.4800 0.5400 0.0000 C 0 0 0 0 0 0 2.4800 -0.4100 0.0000 C 0 0 0 0 0 0 2.4700 -1.4100 0.0000 C 0 0 0 0 0 0 0.8300 -1.4100 0.0000 O 0 0 0 0 0 0 3.3600 -1.9800 0.0000 O 0 0 0 0 0 0 2.4800 1.5000 0.0000 C 0 0 0 0 0 0 1.6600 1.9800 0.0000 O 0 0 0 0 0 0 3.3100 1.9800 0.0000 O 0 0 0 0 0 0 2.1800 0.0400 0.0000 C 0 0 0 0 0 0 0.0000 1.0200 0.0000 S 0 0 0 0 0 0 0.0000 1.9800 0.0000 C 0 0 0 0 0 0 0.8300 2.4600 0.0000 C 0 0 0 0 0 0 0.8300 3.4100 0.0000 C 0 0 0 0 0 0 0.0000 3.8900 0.0000 C 0 0 0 0 0 0 -0.8300 3.4100 0.0000 C 0 0 0 0 0 0 -0.8300 2.4600 0.0000 C 0 0 0 0 0 0 0.0000 4.8500 0.0000 N 0 0 0 0 0 0 0.8300 5.3200 0.0000 O 0 0 0 0 0 0 -0.8200 5.3200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 13 1 0 2 3 1 0 2 8 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 1 0 10 12 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 21 23 2 0 M CHG 2 21 1 22 -1 M END > (8606) ST084956 > (8606) C15H13NO6S > (8606) 335.337371826172 > (8606) > (8606) 108 > (8606) F > (8606) 7 > (8606) MyriaScreenII > (8606) http://myriascreen.com/ > (8606) C1C2C(C3C1C(C2Sc1ccc(cc1)[N+]([O-])=O)OC3=O)C(O)=O > (8606) 9-(4-nitrophenylthio)-4-oxo-5-oxatricyclo[4.2.1.0<3,7>]nonane-2-carboxylic aci d > (8606) 7 > (8606) 4 > (8606) 3 > (8606) -4.25341892242432 > (8606) 3.63827538490295 > (8606) 6 > (8606) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -0.9700 -2.8900 0.0000 C 0 0 0 0 0 0 -1.4900 -2.0000 0.0000 C 0 0 0 0 0 0 -2.5300 -2.0000 0.0000 O 0 0 0 0 0 0 -0.9700 -1.1000 0.0000 O 0 0 0 0 0 0 -0.0600 -0.5900 0.0000 C 0 0 0 0 0 0 -0.9300 -0.1000 0.0000 C 0 0 0 0 0 0 -0.9300 0.9000 0.0000 C 0 0 0 0 0 0 -0.0600 1.4000 0.0000 C 0 0 0 0 0 0 -0.0600 2.4000 0.0000 C 0 0 0 0 0 0 -0.9300 2.8900 0.0000 C 0 0 0 0 0 0 -1.7900 2.4000 0.0000 C 0 0 0 0 0 0 -1.7900 1.4000 0.0000 C 0 0 0 0 0 0 -1.7900 -0.5900 0.0000 O 0 0 0 0 0 0 0.8000 -0.1000 0.0000 C 0 0 0 0 0 0 1.6600 -0.5900 0.0000 N 0 0 0 0 0 0 2.5300 -0.1000 0.0000 C 0 0 0 0 0 0 2.5300 0.9000 0.0000 C 0 0 0 0 0 0 1.6600 1.4000 0.0000 C 0 0 0 0 0 0 0.8000 0.9000 0.0000 N 0 0 0 0 0 0 0.7600 -1.1100 0.0000 O 0 0 0 0 0 0 1.2500 -1.9600 0.0000 C 0 0 0 0 0 0 2.2200 -1.9600 0.0000 C 0 0 0 0 0 0 0.7600 -2.8000 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 14 1 0 5 20 1 0 6 7 1 0 6 13 2 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 1 0 21 22 1 0 21 23 2 0 M END > (8607) ST084959 > (8607) C16H14N2O5 > (8607) 314.297637939453 > (8607) > (8607) 108 > (8607) G > (8607) 7 > (8607) MyriaScreenII > (8607) http://myriascreen.com/ > (8607) CC(=O)OC(C(=O)c1ccccc1)(c1ncccn1)OC(C)=O > (8607) 1-acetyloxy-2-oxo-2-phenyl-1-pyrimidin-2-ylethyl acetate > (8607) 7 > (8607) 4 > (8607) 5 > (8607) -3.56093668937683 > (8607) 0.565935432910919 > (8607) 5 > (8607) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.4400 0.2600 0.0000 O 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 0.4400 -1.7600 0.0000 N 0 0 0 0 0 0 2.1600 -1.7400 0.0000 C 0 0 0 0 0 0 3.0300 -1.2400 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 2.1600 0.2500 0.0000 C 0 0 0 0 0 0 -0.4400 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3100 0.2600 0.0000 C 0 0 0 0 0 0 -1.3000 1.2600 0.0000 C 0 0 0 0 0 0 -2.1600 1.7600 0.0000 N 0 0 0 0 0 0 -3.0300 1.2700 0.0000 C 0 0 0 0 0 0 -3.0300 0.2700 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 2 0 2 8 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (8608) ST084965 > (8608) C12H12N2O > (8608) 200.240158081055 > (8608) 2 HCl > (8608) 108 > (8608) H > (8608) 7 > (8608) MyriaScreenII > (8608) http://myriascreen.com/ > (8608) O(c1c(N)cccc1)Cc1cnccc1 > (8608) 2-(3-pyridylmethoxy)phenylamine > (8608) 3 > (8608) 4 > (8608) 3 > (8608) -3.40027117729187 > (8608) 1.61900496482849 > (8608) 1 > (8608) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.2000 0.3700 0.0000 C 0 0 0 0 0 0 -0.8900 1.1300 0.0000 C 0 0 0 0 0 0 -1.8000 0.7300 0.0000 C 0 0 0 0 0 0 -1.6700 -0.2800 0.0000 N 0 0 0 0 0 0 -0.7100 -0.4900 0.0000 N 0 0 0 0 0 0 -0.2800 -1.4200 0.0000 C 0 0 0 0 0 0 -2.6800 1.2100 0.0000 C 0 0 0 0 0 0 -2.6800 2.2000 0.0000 O 0 0 0 0 0 0 -3.5500 0.7000 0.0000 O 0 0 0 0 0 0 -4.4100 1.1800 0.0000 C 0 0 0 0 0 0 -5.2700 0.6500 0.0000 C 0 0 0 0 0 0 0.7900 0.3700 0.0000 C 0 0 0 0 0 0 1.2900 -0.4900 0.0000 N 0 0 0 0 0 0 2.3000 -0.4900 0.0000 C 0 0 0 0 0 0 2.7900 -1.3500 0.0000 C 0 0 0 0 0 0 3.8000 -1.3500 0.0000 C 0 0 0 0 0 0 4.2800 -0.4900 0.0000 C 0 0 0 0 0 0 3.8000 0.3700 0.0000 C 0 0 0 0 0 0 2.7900 0.3700 0.0000 C 0 0 0 0 0 0 5.2700 -0.4900 0.0000 F 0 0 0 0 0 0 4.3200 -2.2000 0.0000 F 0 0 0 0 0 0 1.2900 1.2300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 12 1 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 12 22 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (8609) ST084977 > (8609) C14H13F2N3O3 > (8609) 309.2724609375 > (8609) > (8609) 108 > (8609) A > (8609) 8 > (8609) MyriaScreenII > (8609) http://myriascreen.com/ > (8609) c1(cc(C(=O)OCC)nn1C)C(Nc1cc(F)c(cc1)F)=O > (8609) ethyl 5-[N-(3,4-difluorophenyl)carbamoyl]-1-methylpyrazole-3-carboxylate > (8609) 6 > (8609) 4 > (8609) 4 > (8609) -3.94670176506042 > (8609) 2.79679203033447 > (8609) 3 > (8609) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.4100 -2.7700 0.0000 C 0 0 0 0 0 0 -0.4500 -3.2700 0.0000 C 0 0 0 0 0 0 -1.3200 -2.7700 0.0000 C 0 0 0 0 0 0 -1.3200 -1.7700 0.0000 C 0 0 0 0 0 0 -0.4500 -1.2700 0.0000 C 0 0 0 0 0 0 0.4100 -1.7700 0.0000 N 0 0 0 0 0 0 1.1600 -1.1000 0.0000 C 0 0 0 0 0 0 0.7500 -0.1900 0.0000 C 0 0 0 0 0 0 1.2500 0.6800 0.0000 C 0 0 0 0 0 0 2.2500 0.6800 0.0000 O 0 0 0 0 0 0 0.7500 1.5400 0.0000 N 0 0 0 0 0 0 -0.2500 1.5400 0.0000 C 0 0 0 0 0 0 -0.7500 2.4100 0.0000 C 0 0 0 0 0 0 -0.2500 3.2700 0.0000 C 0 0 0 0 0 0 -1.7500 2.4100 0.0000 C 0 0 0 0 0 0 -2.2500 1.5400 0.0000 C 0 0 0 0 0 0 -1.7500 0.6800 0.0000 C 0 0 0 0 0 0 -0.7500 0.6800 0.0000 C 0 0 0 0 0 0 -0.2400 -0.3000 0.0000 N 0 0 0 0 0 0 2.1600 -1.1000 0.0000 F 0 0 0 0 0 0 -2.1800 -1.2700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 21 1 0 5 6 1 0 5 19 2 0 6 7 1 0 7 8 2 0 7 20 1 0 8 9 1 0 8 19 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 18 2 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (8610) ST085066 > (8610) C16H14FN3O > (8610) 283.30517578125 > (8610) > (8610) 108 > (8610) B > (8610) 8 > (8610) MyriaScreenII > (8610) http://myriascreen.com/ > (8610) c1ccc(c2n1c(c(n2)C(Nc1ccccc1C)=O)F)C > (8610) (3-fluoro-8-methyl(4-hydroimidazo[1,2-a]pyridin-2-yl))-N-(2-methylphenyl)carbo xamide > (8610) 4 > (8610) 4 > (8610) 1 > (8610) -4.43565607070923 > (8610) 4.06467247009277 > (8610) 1 > (8610) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 3.9900 0.7400 0.0000 C 0 0 0 0 0 0 3.5200 -0.0800 0.0000 C 0 0 0 0 0 0 3.9900 -0.9000 0.0000 O 0 0 0 0 0 0 3.5200 -1.7200 0.0000 C 0 0 0 0 0 0 2.5700 -1.7200 0.0000 C 0 0 0 0 0 0 1.7500 -0.3000 0.0000 C 0 0 0 0 0 0 0.9300 -0.7700 0.0000 C 0 0 0 0 0 0 0.1100 -0.3000 0.0000 C 0 0 0 0 0 0 -0.7100 -0.7700 0.0000 N 0 0 0 0 0 0 -1.5300 -0.3000 0.0000 C 0 0 0 0 0 0 -2.3500 -0.7700 0.0000 C 0 0 0 0 0 0 -2.3500 -1.7200 0.0000 C 0 0 0 0 0 0 -3.1700 -2.1900 0.0000 C 0 0 0 0 0 0 -3.9900 -1.7200 0.0000 C 0 0 0 0 0 0 -3.9900 -0.7700 0.0000 C 0 0 0 0 0 0 -3.1700 -0.3000 0.0000 C 0 0 0 0 0 0 -3.1700 0.6500 0.0000 N 0 0 0 0 0 0 -2.3600 1.1100 0.0000 C 0 0 0 0 0 0 -2.3500 2.0700 0.0000 N 0 0 0 0 0 0 -3.1700 2.5400 0.0000 C 0 0 0 0 0 0 -3.9900 1.1200 0.0000 C 0 0 0 0 0 0 0.9200 -1.7100 0.0000 O 0 0 0 0 0 0 1.7500 -2.1900 0.0000 N 0 0 0 0 0 0 3.9900 -2.5400 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 24 2 0 5 6 1 0 5 23 2 0 6 7 2 0 7 8 1 0 7 22 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 21 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 1 0 M END > (8611) ST085069 > (8611) C17H18N4O3 > (8611) 326.355072021484 > (8611) 2HCl > (8611) 108 > (8611) C > (8611) 8 > (8611) MyriaScreenII > (8611) http://myriascreen.com/ > (8611) CCOC(=O)c1noc(c1)CNCc1ccccc1n1ccnc1 > (8611) ethyl 5-({[(2-imidazolylphenyl)methyl]amino}methyl)isoxazole-3-carboxylate > (8611) 7 > (8611) 4 > (8611) 7 > (8611) -4.07782983779907 > (8611) 2.14739346504211 > (8611) 3 > (8611) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.5400 0.6100 0.0000 C 0 0 0 0 0 0 0.0500 -0.2000 0.0000 O 0 0 0 0 0 0 1.0000 0.1100 0.0000 C 0 0 0 0 0 0 1.0000 1.1100 0.0000 C 0 0 0 0 0 0 0.0500 1.4200 0.0000 C 0 0 0 0 0 0 1.8100 -0.4800 0.0000 C 0 0 0 0 0 0 1.7100 -1.4800 0.0000 O 0 0 0 0 0 0 2.7200 -0.0700 0.0000 O 0 0 0 0 0 0 3.5300 -0.6600 0.0000 C 0 0 0 0 0 0 -1.5400 0.6100 0.0000 C 0 0 0 0 0 0 -2.0400 -0.2500 0.0000 C 0 0 0 0 0 0 -1.5400 -1.1200 0.0000 N 0 0 0 0 0 0 -3.0400 -0.2500 0.0000 C 0 0 0 0 0 0 -3.5300 0.6100 0.0000 C 0 0 0 0 0 0 -3.0400 1.4700 0.0000 C 0 0 0 0 0 0 -2.0400 1.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 10 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 2 0 6 8 1 0 8 9 1 0 10 11 1 0 10 16 2 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (8612) ST085094 > (8612) C12H11NO3 > (8612) 217.224273681641 > (8612) > (8612) 108 > (8612) D > (8612) 8 > (8612) MyriaScreenII > (8612) http://myriascreen.com/ > (8612) c1(oc(C(=O)OC)cc1)c1c(N)cccc1 > (8612) methyl 5-(2-aminophenyl)furan-2-carboxylate > (8612) 4 > (8612) 4 > (8612) 3 > (8612) -3.6825578212738 > (8612) 2.62768220901489 > (8612) 3 > (8612) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 2.0700 0.0900 0.0000 C 0 0 0 0 0 0 3.0000 0.4100 0.0000 C 0 0 0 0 0 0 3.5900 -0.4000 0.0000 C 0 0 0 0 0 0 3.0100 -1.2300 0.0000 C 0 0 0 0 0 0 2.0700 -0.9200 0.0000 C 0 0 0 0 0 0 1.2000 -1.4200 0.0000 C 0 0 0 0 0 0 0.3300 -0.9200 0.0000 C 0 0 0 0 0 0 0.3300 0.0900 0.0000 C 0 0 0 0 0 0 1.2000 0.5900 0.0000 C 0 0 0 0 0 0 -0.5400 0.5900 0.0000 O 0 0 0 0 0 0 -0.5500 -1.4200 0.0000 C 0 0 0 0 0 0 -0.5500 -2.4200 0.0000 C 0 0 0 0 0 0 0.3300 -2.9200 0.0000 C 0 0 0 0 0 0 1.2000 -2.4200 0.0000 C 0 0 0 0 0 0 -1.4100 -2.9200 0.0000 C 0 0 0 0 0 0 -2.2800 -2.4200 0.0000 C 0 0 0 0 0 0 -2.2800 -1.4200 0.0000 C 0 0 0 0 0 0 -1.4100 -0.9200 0.0000 C 0 0 0 0 0 0 -3.1500 -2.9200 0.0000 O 0 0 0 0 0 0 -3.1400 -3.9300 0.0000 C 0 0 0 0 0 0 -4.0100 -4.4300 0.0000 C 0 0 0 0 0 0 -2.2700 -4.4200 0.0000 O 0 0 0 0 0 0 2.4400 1.2400 0.0000 O 0 0 0 0 0 0 3.0300 2.0100 0.0000 C 0 0 0 0 0 0 4.0100 1.9000 0.0000 C 0 0 0 0 0 0 2.6300 2.9200 0.0000 O 0 0 0 0 0 0 3.9400 0.7300 0.0000 C 0 0 0 0 0 0 4.8800 1.0500 0.0000 C 0 0 0 0 0 0 2.0700 1.0900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 1 29 1 0 2 3 1 0 2 23 1 0 2 27 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 14 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 1 0 11 12 2 0 11 18 1 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 20 21 1 0 20 22 2 0 23 24 1 0 24 25 1 0 24 26 2 0 27 28 3 0 M END > (8613) ST085342 > (8613) C24H28O5 > (8613) 396.483306884766 > (8613) > (8613) 108 > (8613) E > (8613) 8 > (8613) MyriaScreenII > (8613) http://myriascreen.com/ > (8613) C1C2(C(CCC2C2C(c3c(cc(OC(C)=O)cc3)CC2)C1O)(OC(C)=O)C#C)C > (8613) 5-acetyloxy-14-ethynyl-17-hydroxy-15-methyltetracyclo[8.7.0.0<2,7>.0<11,15>]he ptadeca-2(7),3,5-trien-14-yl acetate > (8613) 5 > (8613) 4 > (8613) 5 > (8613) -5.52840995788574 > (8613) 5.85148954391479 > (8613) 5 > (8613) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 0.5100 -0.1000 0.0000 C 0 0 0 0 0 0 1.1000 0.7200 0.0000 C 0 0 0 0 0 0 0.6800 1.6300 0.0000 O 0 0 0 0 0 0 2.1000 0.6100 0.0000 O 0 0 0 0 0 0 0.8400 -1.0400 0.0000 N 0 0 0 0 0 0 0.0100 -1.6300 0.0000 N 0 0 0 0 0 0 -0.8000 -1.0500 0.0000 C 0 0 0 0 0 0 -1.7900 -1.0600 0.0000 C 0 0 0 0 0 0 -2.1000 -0.1000 0.0000 C 0 0 0 0 0 0 -1.3000 0.4800 0.0000 C 0 0 0 0 0 0 -0.4800 -0.1000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 11 1 0 2 3 2 0 2 4 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > (8614) ST085588 > (8614) C6H7N3O2 > (8614) 153.140594482422 > (8614) > (8614) 108 > (8614) F > (8614) 8 > (8614) MyriaScreenII > (8614) http://myriascreen.com/ > (8614) c1(n2c(CCC2)nn1)C(=O)O > (8614) pyrrolidino[2,1-c]1,2,4-triazole-3-carboxylic acid > (8614) 5 > (8614) 4 > (8614) 2 > (8614) -2.40910649299622 > (8614) 7.89464358240366E-03 > (8614) 2 > (8614) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.4800 0.0000 N 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 N 0 0 0 0 0 0 -2.5000 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5000 0.4800 0.0000 N 0 0 0 0 0 0 -1.6700 0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 1.9300 0.0000 O 0 0 0 0 0 0 -3.3300 0.9600 0.0000 C 0 0 0 0 0 0 -3.3300 -0.9700 0.0000 O 0 0 0 0 0 0 -1.6700 -1.9300 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 O 0 0 0 0 0 0 0.0000 0.9600 0.0000 C 0 0 0 0 0 0 0.0000 1.9200 0.0000 C 0 0 0 0 0 0 0.8300 2.4000 0.0000 N 0 0 0 0 0 0 0.8400 3.3600 0.0000 C 0 0 0 0 0 0 1.6700 3.8400 0.0000 C 0 0 0 0 0 0 0.0100 3.8500 0.0000 C 0 0 0 0 0 0 -0.8400 2.4000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 1 0 15 16 1 0 15 17 1 0 16 17 1 0 M END > (8615) ST085637 > (8615) C10H14N4O4 > (8615) 254.245727539063 > (8615) > (8615) 108 > (8615) G > (8615) 8 > (8615) MyriaScreenII > (8615) http://myriascreen.com/ > (8615) n1(c(n(C)c(n(c1=O)C)=O)=O)CC(NC1CC1)=O > (8615) 2-(3,5-dimethyl-2,4,6-trioxo(1,3,5-triazaperhydroinyl))-N-cyclopropylacetamide > (8615) 8 > (8615) 4 > (8615) 2 > (8615) -2.2771372795105 > (8615) -2.49099779129028 > (8615) 4 > (8615) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.4400 0.4900 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 N 0 0 0 0 0 0 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 -2.1500 2.5000 0.0000 C 0 0 0 0 0 0 -3.0300 2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -2.1600 0.4900 0.0000 C 0 0 0 0 0 0 -0.4400 -0.5100 0.0000 C 0 0 0 0 0 0 0.4300 -1.0100 0.0000 C 0 0 0 0 0 0 1.3000 -0.5100 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 2.1600 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 O 0 0 0 0 0 0 2.1500 2.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 O 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -2.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 12 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 8 16 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 15 2 0 16 17 1 0 17 18 1 0 M END > (8616) ST085679 > (8616) C14H19NO3 > (8616) 249.309799194336 > (8616) > (8616) 108 > (8616) H > (8616) 8 > (8616) MyriaScreenII > (8616) http://myriascreen.com/ > (8616) c1(N2CCCCC2)c(ccc(c1)C(O)=O)OCC > (8616) 4-ethoxy-3-piperidylbenzoic acid > (8616) 4 > (8616) 4 > (8616) 4 > (8616) -4.20894241333008 > (8616) 4.06609678268433 > (8616) 3 > (8616) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.1900 -0.8400 0.0000 C 0 0 0 0 0 0 -0.7600 -1.6800 0.0000 C 0 0 0 0 0 0 -1.7200 -1.3600 0.0000 C 0 0 0 0 0 0 -1.7200 -0.3500 0.0000 C 0 0 0 0 0 0 -0.7600 -0.0500 0.0000 S 0 0 0 0 0 0 -2.5900 0.1500 0.0000 N 0 0 0 0 0 0 -3.4900 -0.3500 0.0000 C 0 0 0 0 0 0 -3.4900 -1.3600 0.0000 C 0 0 0 0 0 0 -2.5900 -1.8800 0.0000 C 0 0 0 0 0 0 -2.5900 -2.8900 0.0000 C 0 0 0 0 0 0 -4.3800 0.1700 0.0000 C 0 0 0 0 0 0 -0.4700 -2.3500 0.0000 N 0 0 0 0 0 0 0.8400 -0.8400 0.0000 C 0 0 0 0 0 0 1.3400 0.0300 0.0000 N 0 0 0 0 0 0 2.3500 0.0300 0.0000 C 0 0 0 0 0 0 2.8700 -0.8400 0.0000 C 0 0 0 0 0 0 2.3500 -1.7400 0.0000 C 0 0 0 0 0 0 2.8700 -2.6100 0.0000 C 0 0 0 0 0 0 3.8800 -2.5900 0.0000 C 0 0 0 0 0 0 4.3800 -1.7200 0.0000 C 0 0 0 0 0 0 3.8800 -0.8400 0.0000 C 0 0 0 0 0 0 0.8400 0.8800 0.0000 C 0 0 0 0 0 0 1.3200 1.7600 0.0000 C 0 0 0 0 0 0 0.8100 2.6100 0.0000 C 0 0 0 0 0 0 -0.1900 2.6000 0.0000 C 0 0 0 0 0 0 -0.6600 1.7200 0.0000 C 0 0 0 0 0 0 -0.1500 0.8800 0.0000 C 0 0 0 0 0 0 1.3400 -1.7400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 7 11 1 0 8 9 2 0 9 10 1 0 13 14 1 0 13 28 2 0 14 15 1 0 14 22 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (8617) ST085748 > (8617) C23H21N3OS > (8617) 387.50537109375 > (8617) > (8617) 108 > (8617) A > (8617) 9 > (8617) MyriaScreenII > (8617) http://myriascreen.com/ > (8617) c1(c(c2c(cc(nc2s1)C)C)N)C(N(Cc1ccccc1)c1ccccc1)=O > (8617) (3-amino-4,6-dimethylthiopheno[2,3-b]pyridin-2-yl)-N-phenyl-N-benzylcarboxamid e > (8617) 4 > (8617) 4 > (8617) 2 > (8617) -5.57426977157593 > (8617) 5.69317579269409 > (8617) 1 > (8617) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 O 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.2500 0.0000 O 0 0 0 0 0 0 3.4600 1.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 15 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 1 0 16 18 2 0 M END > (8618) ST085772 > (8618) C15H14O3 > (8618) 242.274353027344 > (8618) > (8618) 108 > (8618) B > (8618) 9 > (8618) MyriaScreenII > (8618) http://myriascreen.com/ > (8618) c1c(cc(cc1)OCc1ccccc1)CC(O)=O > (8618) 2-[3-(phenylmethoxy)phenyl]acetic acid > (8618) 3 > (8618) 4 > (8618) 5 > (8618) -4.19807958602905 > (8618) 4.04517650604248 > (8618) 3 > (8618) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.2300 3.2700 0.0000 C 0 0 0 0 0 0 -0.9200 2.3200 0.0000 C 0 0 0 0 0 0 -0.0600 1.8200 0.0000 C 0 0 0 0 0 0 0.8100 2.3200 0.0000 N 0 0 0 0 0 0 1.6700 1.8200 0.0000 C 0 0 0 0 0 0 1.6700 0.8200 0.0000 C 0 0 0 0 0 0 2.5400 0.3200 0.0000 C 0 0 0 0 0 0 3.4100 0.8200 0.0000 C 0 0 0 0 0 0 3.4100 1.8200 0.0000 C 0 0 0 0 0 0 2.5400 2.3200 0.0000 C 0 0 0 0 0 0 -0.0600 0.8200 0.0000 O 0 0 0 0 0 0 -1.7300 1.7300 0.0000 N 0 0 0 0 0 0 -2.5400 2.3200 0.0000 C 0 0 0 0 0 0 -2.2300 3.2700 0.0000 C 0 0 0 0 0 0 -3.4100 1.8200 0.0000 O 0 0 0 0 0 0 -1.7300 0.7300 0.0000 S 0 0 0 0 0 0 -1.7300 -0.2700 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7700 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7700 0.0000 C 0 0 0 0 0 0 -1.7300 -2.2700 0.0000 C 0 0 0 0 0 0 -1.7300 -3.2700 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7700 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7700 0.0000 C 0 0 0 0 0 0 -2.7300 0.7300 0.0000 O 0 0 0 0 0 0 -0.7300 0.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 12 13 1 0 12 16 1 0 13 14 1 0 13 15 2 0 16 17 1 0 16 24 2 0 16 25 2 0 17 18 1 0 17 23 2 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 M END > (8619) ST085799 > (8619) C18H24N2O4S > (8619) 364.465637207031 > (8619) > (8619) 108 > (8619) C > (8619) 9 > (8619) MyriaScreenII > (8619) http://myriascreen.com/ > (8619) C1C(N(C(C1)=O)S(c1ccc(cc1)C)(=O)=O)C(=O)NC1CCCCC1 > (8619) N-cyclohexyl{1-[(4-methylphenyl)sulfonyl]-5-oxopyrrolidin-2-yl}carboxamide > (8619) 6 > (8619) 4 > (8619) 2 > (8619) -4.33776569366455 > (8619) 2.45653796195984 > (8619) 4 > (8619) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 O 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 O 0 0 0 0 0 0 -2.6000 1.7500 0.0000 O 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 14 1 0 3 4 1 0 3 13 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (8620) ST085802 > (8620) C10H13NO3 > (8620) 195.218154907227 > (8620) > (8620) 108 > (8620) D > (8620) 9 > (8620) MyriaScreenII > (8620) http://myriascreen.com/ > (8620) c1c(c(ccc1C1OCCCO1)O)N > (8620) 2-amino-4-(1,3-dioxan-2-yl)phenol > (8620) 4 > (8620) 4 > (8620) 2 > (8620) -2.74668908119202 > (8620) 0.258206784725189 > (8620) 3 > (8620) 3 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 N 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 M END > (8621) ST085806 > (8621) C8H17N > (8621) 127.229721069336 > (8621) HBr > (8621) 108 > (8621) E > (8621) 9 > (8621) MyriaScreenII > (8621) http://myriascreen.com/ > (8621) C1CC(CC(C1C)N)C > (8621) 2,5-dimethylcyclohexylamine > (8621) 1 > (8621) 4 > (8621) 0 > (8621) -3.24844932556152 > (8621) 2.45598649978638 > (8621) 0 > (8621) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 O 0 0 0 0 0 0 2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 2.1600 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 O 0 0 0 0 0 0 3.0300 1.0000 0.0000 O 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 13 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 2 0 13 14 1 0 M END > (8622) ST085835 > (8622) C11H14O3 > (8622) 194.230361938477 > (8622) > (8622) 108 > (8622) F > (8622) 9 > (8622) MyriaScreenII > (8622) http://myriascreen.com/ > (8622) c1cc(ccc1OC(C)C(O)=O)CC > (8622) 2-(4-ethylphenoxy)propanoic acid > (8622) 3 > (8622) 4 > (8622) 3 > (8622) -3.56277418136597 > (8622) 2.91737651824951 > (8622) 3 > (8622) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 O 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 O 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2500 0.0000 N 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 N 0 0 0 0 0 0 1.7300 2.7500 0.0000 C 0 0 0 0 0 0 0.8600 3.2500 0.0000 C 0 0 0 0 0 0 2.6000 3.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 16 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 17 19 1 0 M END > (8623) ST085926 > (8623) C15H22N2O2 > (8623) 262.351959228516 > (8623) > (8623) 108 > (8623) G > (8623) 9 > (8623) MyriaScreenII > (8623) http://myriascreen.com/ > (8623) C(=O)(c1c(cccc1)OC1CCNCC1)NC(C)C > (8623) N-(methylethyl)(2-(4-piperidyloxy)phenyl)carboxamide > (8623) 4 > (8623) 4 > (8623) 4 > (8623) -3.9361355304718 > (8623) 2.77869558334351 > (8623) 2 > (8623) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -2.5300 0.0700 0.0000 N 0 0 0 0 0 0 -1.9400 0.8900 0.0000 C 0 0 0 0 0 0 -2.5300 1.7000 0.0000 N 0 0 0 0 0 0 -3.4900 1.3800 0.0000 C 0 0 0 0 0 0 -3.4900 0.3800 0.0000 C 0 0 0 0 0 0 -4.3400 -0.1100 0.0000 C 0 0 0 0 0 0 -5.2100 0.3800 0.0000 C 0 0 0 0 0 0 -5.2100 1.3800 0.0000 C 0 0 0 0 0 0 -4.3400 1.8900 0.0000 C 0 0 0 0 0 0 -6.0700 1.8800 0.0000 C 0 0 0 0 0 0 -6.0600 -0.1100 0.0000 C 0 0 0 0 0 0 -1.0000 0.5800 0.0000 S 0 0 0 0 0 0 -1.0000 -0.4200 0.0000 C 0 0 0 0 0 0 -1.9400 -0.7400 0.0000 C 0 0 0 0 0 0 -2.2500 -1.6900 0.0000 O 0 0 0 0 0 0 -0.1800 -1.0100 0.0000 C 0 0 0 0 0 0 0.7900 -0.7500 0.0000 C 0 0 0 0 0 0 1.4900 -1.4500 0.0000 C 0 0 0 0 0 0 2.4700 -1.1900 0.0000 C 0 0 0 0 0 0 2.7200 -0.2200 0.0000 C 0 0 0 0 0 0 2.0200 0.4900 0.0000 C 0 0 0 0 0 0 1.0400 0.2200 0.0000 C 0 0 0 0 0 0 2.2700 1.4600 0.0000 O 0 0 0 0 0 0 3.2300 1.7100 0.0000 C 0 0 0 0 0 0 3.6800 0.0400 0.0000 O 0 0 0 0 0 0 4.4000 -0.6700 0.0000 C 0 0 0 0 0 0 5.3700 -0.4000 0.0000 C 0 0 0 0 0 0 6.0700 -1.1200 0.0000 C 0 0 0 0 0 0 3.1700 -1.8900 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 2 0 2 12 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 11 1 0 8 9 2 0 8 10 1 0 12 13 1 0 13 14 1 0 13 16 2 0 14 15 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 19 29 1 0 20 21 1 0 20 25 1 0 21 22 2 0 21 23 1 0 23 24 1 0 25 26 1 0 26 27 1 0 27 28 3 0 M END > (8624) ST085953 > (8624) C22H17ClN2O3S > (8624) 424.907348632813 > (8624) > (8624) 108 > (8624) H > (8624) 9 > (8624) MyriaScreenII > (8624) http://myriascreen.com/ > (8624) n12c(nc3c1cc(c(C)c3)C)sc(/c2=O)=C\c1cc(Cl)c(c(c1)OC)OCC#C > (8624) 2-[(3-chloro-5-methoxy-4-prop-2-ynyloxyphenyl)methylene]-6,7-dimethyl-1,3-thia zolidino[3,2-a]benzimidazol-3-one > (8624) 5 > (8624) 4 > (8624) 4 > (8624) -5.58399438858032 > (8624) 5.54579973220825 > (8624) 3 > (8624) 0 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 0 0 0 0 0 0999 V2000 1.6600 -0.8900 0.0000 C 0 0 0 0 0 0 1.1100 -0.0600 0.0000 C 0 0 0 0 0 0 1.7400 0.7200 0.0000 N 0 0 0 0 0 0 2.6800 0.3700 0.0000 C 0 0 0 0 0 0 2.6200 -0.6300 0.0000 C 0 0 0 0 0 0 3.4600 -1.1700 0.0000 C 0 0 0 0 0 0 4.3500 -0.7200 0.0000 C 0 0 0 0 0 0 4.4000 0.2900 0.0000 C 0 0 0 0 0 0 3.5600 0.8200 0.0000 C 0 0 0 0 0 0 1.4800 1.6900 0.0000 C 0 0 0 0 0 0 2.1800 2.4000 0.0000 C 0 0 0 0 0 0 1.9200 3.3700 0.0000 C 0 0 0 0 0 0 0.2400 0.4400 0.0000 O 0 0 0 0 0 0 0.8000 -1.4000 0.0000 C 0 0 0 0 0 0 -0.0700 -0.8900 0.0000 C 0 0 0 0 0 0 -0.9300 -1.4000 0.0000 N 0 0 0 0 0 0 -0.9300 -2.4000 0.0000 C 0 0 0 0 0 0 -0.0700 -2.8900 0.0000 N 0 0 0 0 0 0 0.7900 -2.4000 0.0000 C 0 0 0 0 0 0 1.6500 -2.9000 0.0000 N 0 0 0 0 0 0 2.5200 -2.4000 0.0000 C 0 0 0 0 0 0 2.5200 -1.4000 0.0000 C 0 0 0 0 0 0 3.3800 -1.9000 0.0000 C 0 0 0 0 0 0 4.2400 -2.4000 0.0000 N 0 0 0 0 0 0 3.3800 -2.9100 0.0000 N 0 0 0 0 0 0 -1.8000 -2.9000 0.0000 S 0 0 0 0 0 0 -2.6700 -2.4000 0.0000 C 0 0 0 0 0 0 -2.6700 -1.4000 0.0000 C 0 0 0 0 0 0 -1.8000 -0.9000 0.0000 C 0 0 0 0 0 0 -1.8000 0.1000 0.0000 C 0 0 0 0 0 0 -2.6700 0.6000 0.0000 C 0 0 0 0 0 0 -3.5400 0.0900 0.0000 C 0 0 0 0 0 0 -3.5300 -0.9100 0.0000 C 0 0 0 0 0 0 -4.4000 -1.4100 0.0000 Cl 0 0 0 0 0 0 -0.7900 -0.1800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 1 22 1 0 2 3 1 0 2 13 2 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 3 0 14 15 1 0 14 19 2 0 15 16 1 0 15 35 2 0 16 17 1 0 17 18 2 0 17 26 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 25 1 0 22 23 1 0 23 24 3 0 26 27 1 0 27 28 1 0 28 29 2 0 28 33 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 M END > (8625) ST085956 > (8625) C25H17ClN6O2S > (8625) 500.967926025391 > (8625) > (8625) 108 > (8625) A > (8625) 10 > (8625) MyriaScreenII > (8625) http://myriascreen.com/ > (8625) N1(c2ccccc2C2(C1=O)c1c([nH]c(SCc3ccccc3Cl)nc1NC(N)=C2C#N)=O)CC#C > (8625) 7-amino-2-[(2-chlorophenyl)methylthio]-4,12-dioxo-11-prop-2-ynylspiro[3,5,8-tr ihydropyridino[2,3-d]pyrimidine-5,3'-indoline]-6-carbonitrile > (8625) 8 > (8625) 4 > (8625) 4 > (8625) -5.01423835754395 > (8625) 3.3948028087616 > (8625) 2 > (8625) 4 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 0.7000 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.3100 0.0000 C 0 0 0 0 0 0 0.7100 -2.1300 0.0000 N 0 0 0 0 0 0 -0.2400 -1.8200 0.0000 C 0 0 0 0 0 0 -0.2500 -0.8200 0.0000 C 0 0 0 0 0 0 -1.1200 -0.3200 0.0000 C 0 0 0 0 0 0 -1.9800 -0.8200 0.0000 C 0 0 0 0 0 0 -1.9800 -1.8200 0.0000 C 0 0 0 0 0 0 -1.1200 -2.3200 0.0000 C 0 0 0 0 0 0 1.0300 -3.0800 0.0000 C 0 0 0 0 0 0 0.3600 -3.8200 0.0000 C 0 0 0 0 0 0 0.6800 -4.7700 0.0000 C 0 0 0 0 0 0 1.6600 -4.9700 0.0000 F 0 0 0 0 0 0 0.0200 -5.5200 0.0000 C 0 0 0 0 0 0 -0.9600 -5.3100 0.0000 C 0 0 0 0 0 0 -1.2800 -4.3700 0.0000 C 0 0 0 0 0 0 -0.6100 -3.6200 0.0000 C 0 0 0 0 0 0 1.0100 0.4600 0.0000 C 0 0 0 0 0 0 0.3300 1.1900 0.0000 C 0 0 0 0 0 0 0.6300 2.1500 0.0000 N 0 0 0 0 0 0 -0.0400 2.8800 0.0000 C 0 0 0 0 0 0 0.2700 3.8300 0.0000 C 0 0 0 0 0 0 -0.4000 4.5600 0.0000 C 0 0 0 0 0 0 -0.1000 5.5200 0.0000 F 0 0 0 0 0 0 -1.3800 4.3500 0.0000 C 0 0 0 0 0 0 -1.6800 3.4000 0.0000 C 0 0 0 0 0 0 -1.0100 2.6700 0.0000 C 0 0 0 0 0 0 1.2400 4.0400 0.0000 C 0 0 0 0 0 0 -0.6500 0.9800 0.0000 O 0 0 0 0 0 0 1.9800 0.6700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 18 30 2 0 19 20 1 0 19 29 2 0 20 21 1 0 21 22 2 0 21 27 1 0 22 23 1 0 22 28 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 M END > (8626) ST085968 > (8626) C24H18F2N2O2 > (8626) 404.416015625 > (8626) > (8626) 108 > (8626) B > (8626) 10 > (8626) MyriaScreenII > (8626) http://myriascreen.com/ > (8626) c1(cn(Cc2c(F)cccc2)c2c1cccc2)C(C(Nc1c(c(F)ccc1)C)=O)=O > (8626) N-(3-fluoro-2-methylphenyl)-2-{1-[(2-fluorophenyl)methyl]indol-3-yl}-2-oxoacet amide > (8626) 4 > (8626) 3 > (8626) 4 > (8626) -5.7107629776001 > (8626) 6.41294527053833 > (8626) 2 > (8626) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.5200 0.8100 0.0000 C 0 0 0 0 0 0 -0.5200 -0.1900 0.0000 C 0 0 0 0 0 0 0.4300 -0.4900 0.0000 N 0 0 0 0 0 0 1.0100 0.3100 0.0000 C 0 0 0 0 0 0 0.4300 1.1200 0.0000 N 0 0 0 0 0 0 2.0000 0.3100 0.0000 C 0 0 0 0 0 0 2.5000 -0.5700 0.0000 C 0 0 0 0 0 0 3.5000 -0.5700 0.0000 C 0 0 0 0 0 0 3.9900 -1.4200 0.0000 C 0 0 0 0 0 0 3.5000 -2.3000 0.0000 C 0 0 0 0 0 0 2.5000 -2.3000 0.0000 C 0 0 0 0 0 0 2.0000 -1.4300 0.0000 C 0 0 0 0 0 0 -1.3900 -0.6900 0.0000 C 0 0 0 0 0 0 -2.2600 -0.1800 0.0000 C 0 0 0 0 0 0 -2.2600 0.8000 0.0000 C 0 0 0 0 0 0 -1.3900 1.3100 0.0000 C 0 0 0 0 0 0 -3.1400 1.3000 0.0000 C 0 0 0 0 0 0 -3.1600 2.3000 0.0000 O 0 0 0 0 0 0 -3.9900 0.7700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 17 19 2 0 M END > (8627) ST085994 > (8627) C15H12N2O2 > (8627) 252.272552490234 > (8627) HCl > (8627) 108 > (8627) C > (8627) 10 > (8627) MyriaScreenII > (8627) http://myriascreen.com/ > (8627) c12c([nH]c(n1)Cc1ccccc1)ccc(c2)C(O)=O > (8627) 2-benzylbenzimidazole-5-carboxylic acid > (8627) 4 > (8627) 4 > (8627) 3 > (8627) -4.29576015472412 > (8627) 4.43290901184082 > (8627) 2 > (8627) 2 $$$$ 12131116032D http://www.chemnavigator.com 35 38 0 0 0 0 0 0 0 0999 V2000 0.4700 -0.6400 0.0000 N 0 0 0 0 0 0 0.2400 0.3100 0.0000 C 0 0 0 0 0 0 -0.7300 0.5600 0.0000 C 0 0 0 0 0 0 -1.0200 1.4900 0.0000 C 0 0 0 0 0 0 -1.9900 1.7400 0.0000 C 0 0 0 0 0 0 -2.6700 1.0300 0.0000 C 0 0 0 0 0 0 -2.3900 0.0500 0.0000 C 0 0 0 0 0 0 -1.4200 -0.1500 0.0000 C 0 0 0 0 0 0 -3.6400 1.2800 0.0000 C 0 0 0 0 0 0 -4.3600 0.5500 0.0000 C 0 0 0 0 0 0 -3.9100 2.2600 0.0000 C 0 0 0 0 0 0 0.9300 1.0200 0.0000 C 0 0 0 0 0 0 0.6800 1.9800 0.0000 N 0 0 0 0 0 0 1.4400 2.6500 0.0000 C 0 0 0 0 0 0 1.1400 3.6000 0.0000 C 0 0 0 0 0 0 1.9000 4.3100 0.0000 C 0 0 0 0 0 0 2.8600 4.0600 0.0000 C 0 0 0 0 0 0 3.1100 3.1100 0.0000 C 0 0 0 0 0 0 2.3900 2.4000 0.0000 C 0 0 0 0 0 0 1.9300 0.7300 0.0000 O 0 0 0 0 0 0 1.4400 -0.8500 0.0000 C 0 0 0 0 0 0 1.7800 -1.7700 0.0000 C 0 0 0 0 0 0 2.7400 -1.9600 0.0000 C 0 0 0 0 0 0 3.3700 -1.2400 0.0000 C 0 0 0 0 0 0 3.0400 -0.2900 0.0000 C 0 0 0 0 0 0 2.0700 -0.1100 0.0000 C 0 0 0 0 0 0 4.3300 -1.4700 0.0000 F 0 0 0 0 0 0 -0.2200 -1.4000 0.0000 C 0 0 0 0 0 0 0.0600 -2.4000 0.0000 C 0 0 0 0 0 0 -0.6800 -3.1400 0.0000 C 0 0 0 0 0 0 -0.4200 -4.1000 0.0000 N 0 0 0 0 0 0 0.5800 -4.3200 0.0000 C 0 0 0 0 0 0 1.2800 -3.6000 0.0000 C 0 0 0 0 0 0 0.9800 -2.6600 0.0000 N 0 0 0 0 0 0 -1.1900 -1.1000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 28 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 9 11 1 0 12 13 1 0 12 20 2 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 28 29 1 0 28 35 2 0 29 30 2 0 29 34 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 M END > (8628) ST086013 > (8628) C28H31FN4O2 > (8628) 474.578308105469 > (8628) > (8628) 108 > (8628) D > (8628) 10 > (8628) MyriaScreenII > (8628) http://myriascreen.com/ > (8628) N(C(c1ccc(C(C)C)cc1)C(NC1CCCCC1)=O)(c1ccc(F)cc1)C(c1cnccn1)=O > (8628) N-cyclohexyl-2-[N-(4-fluorophenyl)pyrazin-2-ylcarbonylamino]-2-[4-(methylethyl )phenyl]acetamide > (8628) 6 > (8628) 3 > (8628) 4 > (8628) -6.16211318969727 > (8628) 6.44782447814941 > (8628) 2 > (8628) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 1.2900 -0.0400 0.0000 C 0 0 0 0 0 0 1.2900 0.9700 0.0000 C 0 0 0 0 0 0 2.1600 1.4600 0.0000 C 0 0 0 0 0 0 3.0200 0.9700 0.0000 O 0 0 0 0 0 0 3.0200 -0.0400 0.0000 C 0 0 0 0 0 0 2.1600 -0.5500 0.0000 C 0 0 0 0 0 0 2.1600 -1.5400 0.0000 C 0 0 0 0 0 0 2.1600 -2.5400 0.0000 N 0 0 0 0 0 0 3.8900 -0.5700 0.0000 N 0 0 0 0 0 0 1.9400 2.4400 0.0000 N 0 0 0 0 0 0 0.9500 2.5400 0.0000 N 0 0 0 0 0 0 0.5500 1.6300 0.0000 C 0 0 0 0 0 0 -0.4300 1.4500 0.0000 C 0 0 0 0 0 0 0.4300 -0.5500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.0400 0.0000 C 0 0 0 0 0 0 -1.2900 -0.5500 0.0000 C 0 0 0 0 0 0 -1.2900 -1.5400 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0400 0.0000 N 0 0 0 0 0 0 0.4300 -1.5400 0.0000 C 0 0 0 0 0 0 1.3100 -2.0500 0.0000 Cl 0 0 0 0 0 0 -2.1600 -2.0400 0.0000 C 0 0 0 0 0 0 -3.0200 -1.5400 0.0000 C 0 0 0 0 0 0 -3.0200 -0.5500 0.0000 C 0 0 0 0 0 0 -2.1600 -0.0400 0.0000 C 0 0 0 0 0 0 -3.8900 -0.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 14 1 0 2 3 2 0 2 12 1 0 3 4 1 0 3 10 1 0 4 5 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 3 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 24 1 0 17 18 1 0 17 21 1 0 18 19 2 0 19 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 M END > (8629) ST086040 > (8629) C18H14ClN5O > (8629) 351.794952392578 > (8629) > (8629) 108 > (8629) E > (8629) 10 > (8629) MyriaScreenII > (8629) http://myriascreen.com/ > (8629) c12C(c3cc4c(ccc(c4)C)nc3Cl)C(=C(N)Oc1[nH]nc2C)C#N > (8629) 6-amino-4-(2-chloro-6-methyl(3-quinolyl))-3-methyl-4H-pyrano[3,2-d]pyrazole-5- carbonitrile > (8629) 6 > (8629) 4 > (8629) 1 > (8629) -4.28953742980957 > (8629) 3.09307169914246 > (8629) 1 > (8629) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.6400 0.5200 0.0000 C 0 0 0 0 0 0 -3.5100 1.0300 0.0000 C 0 0 0 0 0 0 -4.3700 0.5200 0.0000 N 0 0 0 0 0 0 -4.3700 -0.4900 0.0000 C 0 0 0 0 0 0 -3.5100 -0.9900 0.0000 C 0 0 0 0 0 0 -2.6400 -0.4900 0.0000 C 0 0 0 0 0 0 -1.7500 -0.9900 0.0000 C 0 0 0 0 0 0 -1.7500 -2.0000 0.0000 O 0 0 0 0 0 0 -0.8900 -0.4900 0.0000 N 0 0 0 0 0 0 -0.8900 0.5200 0.0000 N 0 0 0 0 0 0 -0.0300 1.0300 0.0000 C 0 0 0 0 0 0 0.8600 0.5200 0.0000 C 0 0 0 0 0 0 0.8600 -0.4900 0.0000 C 0 0 0 0 0 0 1.7300 -0.9900 0.0000 C 0 0 0 0 0 0 2.5900 -0.4900 0.0000 C 0 0 0 0 0 0 2.5900 0.5200 0.0000 C 0 0 0 0 0 0 1.7300 1.0300 0.0000 C 0 0 0 0 0 0 3.4500 1.0300 0.0000 N 0 0 0 0 0 0 3.4500 2.0000 0.0000 O 0 0 0 0 0 0 4.3700 0.6100 0.0000 O 0 0 0 0 0 0 1.7400 -1.9900 0.0000 Br 0 0 0 0 0 0 0.0700 -0.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 13 22 1 0 14 15 1 0 14 21 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 18 20 1 0 M CHG 2 18 1 20 -1 M END > (8630) ST086043 > (8630) C13H9BrN4O4 > (8630) 365.143005371094 > (8630) > (8630) 108 > (8630) F > (8630) 10 > (8630) MyriaScreenII > (8630) http://myriascreen.com/ > (8630) c1cnccc1C(N =C/c1cc([N+]([O-])=O)cc(Br)c1O)=O > (8630) N-[(1Z)-2-(3-bromo-2-hydroxy-5-nitrophenyl)-1-azavinyl]-4-pyridylcarboxamide > (8630) 8 > (8630) 4 > (8630) 2 > (8630) -3.41268563270569 > (8630) 1.20402872562408 > (8630) 4 > (8630) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.2500 -2.3300 0.0000 O 0 0 0 0 0 0 -1.2500 -2.3300 0.0000 C 0 0 0 0 0 0 -0.9400 -1.3700 0.0000 C 0 0 0 0 0 0 -1.7500 -0.7900 0.0000 C 0 0 0 0 0 0 -2.5600 -1.3700 0.0000 C 0 0 0 0 0 0 0.0200 -1.0700 0.0000 C 0 0 0 0 0 0 0.7600 -1.7400 0.0000 O 0 0 0 0 0 0 0.2200 -0.0900 0.0000 N 0 0 0 0 0 0 1.1800 0.2100 0.0000 C 0 0 0 0 0 0 1.3900 1.1900 0.0000 C 0 0 0 0 0 0 2.3400 1.5000 0.0000 C 0 0 0 0 0 0 2.5600 2.4700 0.0000 C 0 0 0 0 0 0 1.8100 3.1400 0.0000 C 0 0 0 0 0 0 0.8600 2.8300 0.0000 C 0 0 0 0 0 0 0.6500 1.8600 0.0000 C 0 0 0 0 0 0 -0.6600 -3.1400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 16 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (8631) ST086095 > (8631) C13H13NO2 > (8631) 215.251754760742 > (8631) > (8631) 108 > (8631) G > (8631) 10 > (8631) MyriaScreenII > (8631) http://myriascreen.com/ > (8631) o1ccc(C(=O)NCc2ccccc2)c1C > (8631) (2-methyl(3-furyl))-N-benzylcarboxamide > (8631) 3 > (8631) 4 > (8631) 2 > (8631) -3.76116323471069 > (8631) 2.78651165962219 > (8631) 2 > (8631) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -3.5000 1.1500 0.0000 O 0 0 0 0 0 0 -2.5000 1.1500 0.0000 C 0 0 0 0 0 0 -2.1900 2.1000 0.0000 C 0 0 0 0 0 0 -3.0000 2.6900 0.0000 C 0 0 0 0 0 0 -3.8100 2.1000 0.0000 C 0 0 0 0 0 0 -1.9100 0.3400 0.0000 C 0 0 0 0 0 0 -2.3200 -0.5800 0.0000 O 0 0 0 0 0 0 -0.9100 0.4400 0.0000 N 0 0 0 0 0 0 -0.3300 -0.3800 0.0000 C 0 0 0 0 0 0 -0.7500 -1.2800 0.0000 C 0 0 0 0 0 0 -0.1700 -2.0900 0.0000 C 0 0 0 0 0 0 0.8300 -2.0000 0.0000 C 0 0 0 0 0 0 1.2400 -1.0800 0.0000 C 0 0 0 0 0 0 0.6600 -0.2700 0.0000 C 0 0 0 0 0 0 2.2300 -0.9700 0.0000 C 0 0 0 0 0 0 2.9000 -1.7200 0.0000 N 0 0 0 0 0 0 3.8100 -1.3100 0.0000 C 0 0 0 0 0 0 3.7100 -0.3200 0.0000 N 0 0 0 0 0 0 2.7300 -0.1100 0.0000 N 0 0 0 0 0 0 2.6900 -2.6900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 19 2 0 16 17 1 0 16 20 1 0 17 18 2 0 18 19 1 0 M END > (8632) ST086097 > (8632) C14H12N4O2 > (8632) 268.275054931641 > (8632) > (8632) 108 > (8632) H > (8632) 10 > (8632) MyriaScreenII > (8632) http://myriascreen.com/ > (8632) o1c(C(=O)Nc2cccc(c2)c2n(cnn2)C)ccc1 > (8632) 2-furyl-N-[3-(4-methyl(1,2,4-triazol-3-yl))phenyl]carboxamide > (8632) 6 > (8632) 4 > (8632) 2 > (8632) -3.59734845161438 > (8632) 1.65297091007233 > (8632) 2 > (8632) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 2.7500 1.2800 0.0000 N 0 0 0 0 0 0 2.2500 0.4200 0.0000 C 0 0 0 0 0 0 1.7600 -0.4300 0.0000 C 0 0 0 0 0 0 0.7600 -0.4300 0.0000 C 0 0 0 0 0 0 0.2500 0.4300 0.0000 N 0 0 0 0 0 0 -0.7400 0.4300 0.0000 C 0 0 0 0 0 0 -1.2600 -0.4300 0.0000 C 0 0 0 0 0 0 -2.2500 -0.4300 0.0000 N 0 0 0 0 0 0 -2.7500 0.4300 0.0000 C 0 0 0 0 0 0 -2.2500 1.3000 0.0000 C 0 0 0 0 0 0 -1.2400 1.3000 0.0000 C 0 0 0 0 0 0 0.2500 -1.3000 0.0000 O 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 M END > (8633) ST086220 > (8633) C8H7N3O > (8633) 161.163192749023 > (8633) > (8633) 108 > (8633) A > (8633) 11 > (8633) MyriaScreenII > (8633) http://myriascreen.com/ > (8633) N#CCC(Nc1cnccc1)=O > (8633) 2-cyano-N-(3-pyridyl)acetamide > (8633) 4 > (8633) 4 > (8633) 1 > (8633) -2.41483521461487 > (8633) -0.558543860912323 > (8633) 1 > (8633) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8400 -0.2300 0.0000 C 0 0 0 0 0 0 0.0300 0.2600 0.0000 C 0 0 0 0 0 0 0.8900 -0.2600 0.0000 N 0 0 0 0 0 0 1.7500 0.2600 0.0000 C 0 0 0 0 0 0 2.6200 -0.2600 0.0000 C 0 0 0 0 0 0 3.4800 0.2600 0.0000 C 0 0 0 0 0 0 3.4800 1.2500 0.0000 C 0 0 0 0 0 0 4.3400 1.7400 0.0000 C 0 0 0 0 0 0 5.2100 1.2500 0.0000 C 0 0 0 0 0 0 5.2100 0.2600 0.0000 C 0 0 0 0 0 0 4.3400 -0.2600 0.0000 C 0 0 0 0 0 0 2.6200 -1.2300 0.0000 O 0 0 0 0 0 0 0.0300 1.2500 0.0000 O 0 0 0 0 0 0 -1.7300 0.2800 0.0000 N 0 0 0 0 0 0 -2.5900 -0.2300 0.0000 C 0 0 0 0 0 0 -3.4500 0.2800 0.0000 C 0 0 0 0 0 0 -4.3200 -0.2300 0.0000 C 0 0 0 0 0 0 -4.3200 -1.2300 0.0000 C 0 0 0 0 0 0 -5.2100 -1.7400 0.0000 F 0 0 0 0 0 0 -3.4500 -1.7100 0.0000 C 0 0 0 0 0 0 -2.5900 -1.2300 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 22 2 0 2 3 1 0 2 13 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 12 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 14 15 1 0 15 16 2 0 15 21 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 M END > (8634) ST086222 > (8634) C16H15FN2O3 > (8634) 302.30517578125 > (8634) > (8634) 108 > (8634) B > (8634) 11 > (8634) MyriaScreenII > (8634) http://myriascreen.com/ > (8634) C(C(NCC(c1ccccc1)O)=O)(Nc1ccc(cc1)F)=O > (8634) N-(4-fluorophenyl)-N'-(2-hydroxy-2-phenylethyl)ethane-1,2-diamide > (8634) 5 > (8634) 4 > (8634) 4 > (8634) -3.69026207923889 > (8634) 2.06408286094666 > (8634) 3 > (8634) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.8300 -0.2600 0.0000 C 0 0 0 0 0 0 -0.0200 0.2200 0.0000 C 0 0 0 0 0 0 -0.9000 -0.2600 0.0000 C 0 0 0 0 0 0 -0.9000 -1.2400 0.0000 C 0 0 0 0 0 0 -0.0200 -1.7300 0.0000 N 0 0 0 0 0 0 0.8300 -1.2400 0.0000 C 0 0 0 0 0 0 1.6800 -1.7400 0.0000 C 0 0 0 0 0 0 -1.7600 -1.7300 0.0000 C 0 0 0 0 0 0 -2.6300 -1.2400 0.0000 C 0 0 0 0 0 0 -2.6300 -0.2600 0.0000 C 0 0 0 0 0 0 -1.7600 0.2200 0.0000 C 0 0 0 0 0 0 -0.0300 1.2100 0.0000 C 0 0 0 0 0 0 -0.9400 1.7100 0.0000 O 0 0 0 0 0 0 0.8700 1.7400 0.0000 O 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 1.6900 1.2400 0.0000 O 0 0 0 0 0 0 2.6300 -0.3200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 15 1 0 2 3 2 0 2 12 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 2 0 12 14 1 0 15 16 2 0 15 17 1 0 M END > (8635) ST086226 > (8635) C12H9NO4 > (8635) 231.207794189453 > (8635) > (8635) 108 > (8635) C > (8635) 11 > (8635) MyriaScreenII > (8635) http://myriascreen.com/ > (8635) c1(c(c2ccccc2nc1C)C(=O)O)C(=O)O > (8635) 2-methylquinoline-3,4-dicarboxylic acid > (8635) 5 > (8635) 4 > (8635) 4 > (8635) -3.45675039291382 > (8635) 2.52160882949829 > (8635) 4 > (8635) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 N 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 O 0 0 0 0 0 0 1.7300 1.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 2 8 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > (8636) ST086247 > (8636) C12H11NO2 > (8636) 201.224884033203 > (8636) > (8636) 108 > (8636) D > (8636) 11 > (8636) MyriaScreenII > (8636) http://myriascreen.com/ > (8636) c12c(nc(cc2C(O)=O)C)ccc(c1)C > (8636) 2,6-dimethylquinoline-4-carboxylic acid > (8636) 3 > (8636) 4 > (8636) 2 > (8636) -3.65917682647705 > (8636) 2.84823083877563 > (8636) 2 > (8636) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2400 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -1.2500 0.0000 O 0 0 0 0 0 0 0.0100 0.2500 0.0000 N 0 0 0 0 0 0 0.8800 -0.2500 0.0000 C 0 0 0 0 0 0 0.8800 -1.2500 0.0000 C 0 0 0 0 0 0 0.0100 -1.7500 0.0000 C 0 0 0 0 0 0 1.7400 0.2500 0.0000 C 0 0 0 0 0 0 1.7400 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.2600 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (8637) ST086252 > (8637) C15H16N2O > (8637) 240.304916381836 > (8637) > (8637) 108 > (8637) E > (8637) 11 > (8637) MyriaScreenII > (8637) http://myriascreen.com/ > (8637) c1ccc(C(=O)NC(c2ccccc2)CC)nc1 > (8637) N-(phenylpropyl)-2-pyridylcarboxamide > (8637) 3 > (8637) 4 > (8637) 3 > (8637) -3.95879197120667 > (8637) 2.89621496200562 > (8637) 1 > (8637) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -6.8800 -1.5900 0.0000 C 0 0 0 0 0 0 -6.8800 -2.5900 0.0000 C 0 0 0 0 0 0 -6.0200 -3.0900 0.0000 C 0 0 0 0 0 0 -5.1600 -2.5900 0.0000 C 0 0 0 0 0 0 -5.1600 -1.5900 0.0000 C 0 0 0 0 0 0 -6.0200 -1.0900 0.0000 C 0 0 0 0 0 0 -4.2000 -1.2800 0.0000 C 0 0 0 0 0 0 -3.6100 -2.0900 0.0000 C 0 0 0 0 0 0 -4.2000 -2.9000 0.0000 O 0 0 0 0 0 0 -2.6100 -2.0900 0.0000 C 0 0 0 0 0 0 -2.1100 -2.9500 0.0000 O 0 0 0 0 0 0 -2.1100 -1.2200 0.0000 C 0 0 0 0 0 0 -1.1100 -1.2200 0.0000 C 0 0 0 0 0 0 -0.6100 -0.3600 0.0000 N 0 0 0 0 0 0 0.3900 -0.3600 0.0000 C 0 0 0 0 0 0 0.8900 -1.2300 0.0000 C 0 0 0 0 0 0 1.8900 -1.2300 0.0000 C 0 0 0 0 0 0 2.3900 -0.3700 0.0000 C 0 0 0 0 0 0 1.8800 0.5000 0.0000 C 0 0 0 0 0 0 0.8900 0.5000 0.0000 C 0 0 0 0 0 0 3.3900 -0.3700 0.0000 C 0 0 0 0 0 0 3.8900 -1.2300 0.0000 O 0 0 0 0 0 0 3.8900 0.5000 0.0000 N 0 0 0 0 0 0 4.8900 0.5000 0.0000 C 0 0 0 0 0 0 5.3900 1.3600 0.0000 C 0 0 0 0 0 0 6.3900 1.3600 0.0000 C 0 0 0 0 0 0 6.8800 2.2300 0.0000 C 0 0 0 0 0 0 6.3900 3.0900 0.0000 C 0 0 0 0 0 0 5.3800 3.0900 0.0000 C 0 0 0 0 0 0 4.8900 2.2300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (8638) ST086266 > (8638) C25H22N2O3 > (8638) 398.461364746094 > (8638) > (8638) 108 > (8638) F > (8638) 11 > (8638) MyriaScreenII > (8638) http://myriascreen.com/ > (8638) c1ccc2oc(cc2c1)C(=O)CCNc1ccc(cc1)C(=O)NCc1ccccc1 > (8638) {4-[(3-benzo[d]furan-2-yl-3-oxopropyl)amino]phenyl}-N-benzylcarboxamide > (8638) 5 > (8638) 4 > (8638) 5 > (8638) -5.51543188095093 > (8638) 5.56389999389648 > (8638) 3 > (8638) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -3.0700 -2.3700 0.0000 C 0 0 0 0 0 0 -3.0700 -3.3500 0.0000 C 0 0 0 0 0 0 -2.2200 -3.8400 0.0000 C 0 0 0 0 0 0 -1.3700 -3.3500 0.0000 C 0 0 0 0 0 0 -0.4400 -3.6500 0.0000 N 0 0 0 0 0 0 0.1400 -2.8600 0.0000 C 0 0 0 0 0 0 -0.4400 -2.0600 0.0000 C 0 0 0 0 0 0 -1.3700 -2.3600 0.0000 C 0 0 0 0 0 0 -2.2300 -1.8700 0.0000 C 0 0 0 0 0 0 -0.1400 -1.1300 0.0000 C 0 0 0 0 0 0 0.8200 -0.9200 0.0000 O 0 0 0 0 0 0 -0.8000 -0.3900 0.0000 C 0 0 0 0 0 0 -1.7600 -0.6000 0.0000 O 0 0 0 0 0 0 -0.4900 0.5300 0.0000 N 0 0 0 0 0 0 -1.1500 1.2600 0.0000 C 0 0 0 0 0 0 -2.1100 1.0600 0.0000 C 0 0 0 0 0 0 -2.7600 1.7800 0.0000 C 0 0 0 0 0 0 -2.4500 2.7200 0.0000 C 0 0 0 0 0 0 -1.4900 2.9200 0.0000 C 0 0 0 0 0 0 -0.8400 2.1800 0.0000 C 0 0 0 0 0 0 0.1200 2.3800 0.0000 C 0 0 0 0 0 0 0.4300 3.3100 0.0000 O 0 0 0 0 0 0 0.7700 1.6500 0.0000 N 0 0 0 0 0 0 1.7300 1.8400 0.0000 C 0 0 0 0 0 0 2.3800 1.1100 0.0000 C 0 0 0 0 0 0 2.0400 2.7800 0.0000 C 0 0 0 0 0 0 1.1200 -2.8500 0.0000 C 0 0 0 0 0 0 1.6000 -2.0000 0.0000 C 0 0 0 0 0 0 2.5800 -2.0000 0.0000 C 0 0 0 0 0 0 3.0700 -2.8400 0.0000 C 0 0 0 0 0 0 2.5800 -3.7000 0.0000 C 0 0 0 0 0 0 1.6100 -3.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 9 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 2 0 6 27 1 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 2 0 10 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 25 26 1 0 27 28 2 0 27 32 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 M END > (8639) ST086282 > (8639) C26H21N3O3 > (8639) 423.471160888672 > (8639) > (8639) 108 > (8639) G > (8639) 11 > (8639) MyriaScreenII > (8639) http://myriascreen.com/ > (8639) c1ccc2[nH]c(c3ccccc3)c(C(=O)C(=O)Nc3ccccc3C(=O)NC3CC3)c2c1 > (8639) N-[2-(N-cyclopropylcarbamoyl)phenyl]-2-oxo-2-(2-phenylindol-3-yl)acetamide > (8639) 6 > (8639) 4 > (8639) 4 > (8639) -5.47874927520752 > (8639) 5.45066690444946 > (8639) 3 > (8639) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.2100 -2.7900 0.0000 C 0 0 0 0 0 0 -2.2100 -3.7900 0.0000 C 0 0 0 0 0 0 -1.3400 -4.2900 0.0000 C 0 0 0 0 0 0 -0.4700 -3.7900 0.0000 C 0 0 0 0 0 0 -0.4800 -2.7800 0.0000 C 0 0 0 0 0 0 -1.3400 -2.2900 0.0000 C 0 0 0 0 0 0 0.3900 -2.2800 0.0000 C 0 0 0 0 0 0 1.3000 -2.6900 0.0000 O 0 0 0 0 0 0 1.9600 -1.9400 0.0000 C 0 0 0 0 0 0 1.4600 -1.0800 0.0000 C 0 0 0 0 0 0 0.4900 -1.2900 0.0000 C 0 0 0 0 0 0 1.8700 -0.1700 0.0000 C 0 0 0 0 0 0 2.8600 -0.0600 0.0000 O 0 0 0 0 0 0 1.2700 0.6400 0.0000 N 0 0 0 0 0 0 1.6800 1.5600 0.0000 C 0 0 0 0 0 0 2.6800 1.6600 0.0000 N 0 0 0 0 0 0 3.0800 2.5700 0.0000 C 0 0 0 0 0 0 2.4900 3.3800 0.0000 C 0 0 0 0 0 0 1.4900 3.2700 0.0000 C 0 0 0 0 0 0 1.0900 2.3600 0.0000 C 0 0 0 0 0 0 2.8900 4.2900 0.0000 C 0 0 0 0 0 0 2.9600 -2.0400 0.0000 C 0 0 0 0 0 0 -3.0800 -4.2900 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 23 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 9 22 1 0 10 11 1 0 10 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (8640) ST086313 > (8640) C18H15ClN2O2 > (8640) 326.782073974609 > (8640) > (8640) 108 > (8640) H > (8640) 11 > (8640) MyriaScreenII > (8640) http://myriascreen.com/ > (8640) c1cc(c2cc(C(=O)Nc3ncc(cc3)C)c(C)o2)ccc1Cl > (8640) [5-(4-chlorophenyl)-2-methyl(3-furyl)]-N-(5-methyl(2-pyridyl))carboxamide > (8640) 4 > (8640) 4 > (8640) 1 > (8640) -4.69638824462891 > (8640) 4.28260135650635 > (8640) 2 > (8640) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 36 0 0 0 0 0 0 0 0999 V2000 0.4200 -3.8400 0.0000 S 0 0 0 0 0 0 -0.4200 -3.3600 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4000 0.0000 C 0 0 0 0 0 0 1.2500 -2.4000 0.0000 C 0 0 0 0 0 0 1.2500 -3.3600 0.0000 C 0 0 0 0 0 0 2.0800 -3.8400 0.0000 N 0 0 0 0 0 0 2.9100 -3.3600 0.0000 C 0 0 0 0 0 0 2.9100 -2.4000 0.0000 N 0 0 0 0 0 0 2.0800 -1.9200 0.0000 C 0 0 0 0 0 0 2.0800 -0.9600 0.0000 N 0 0 0 0 0 0 2.9100 -0.4800 0.0000 C 0 0 0 0 0 0 2.9100 0.4800 0.0000 C 0 0 0 0 0 0 2.0800 0.9600 0.0000 N 0 0 0 0 0 0 1.2500 0.4800 0.0000 C 0 0 0 0 0 0 1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 2.0800 1.9200 0.0000 C 0 0 0 0 0 0 1.2500 2.4000 0.0000 C 0 0 0 0 0 0 0.4200 1.9200 0.0000 C 0 0 0 0 0 0 -0.4200 2.4000 0.0000 C 0 0 0 0 0 0 -1.2500 1.9200 0.0000 O 0 0 0 0 0 0 -2.0800 2.4000 0.0000 C 0 0 0 0 0 0 -2.0800 3.3600 0.0000 O 0 0 0 0 0 0 -0.4200 3.3600 0.0000 C 0 0 0 0 0 0 0.4200 3.8400 0.0000 C 0 0 0 0 0 0 1.2500 3.3600 0.0000 C 0 0 0 0 0 0 -1.2500 -1.9200 0.0000 C 0 0 0 0 0 0 -2.0800 -2.4000 0.0000 C 0 0 0 0 0 0 -2.9100 -1.9200 0.0000 C 0 0 0 0 0 0 -2.9100 -0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 26 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 2 0 17 25 1 0 18 19 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 26 27 2 0 26 31 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 M END > (8641) R857882 > (8641) C24H22N4O2S > (8641) 430.530426025391 > (8641) > (8641) 109 > (8641) A > (8641) 2 > (8641) MyriaScreenII > (8641) http://myriascreen.com/ > (8641) s1cc(c2c1ncnc2N1CCN(CC1)Cc1cc2OCOc2cc1)c1ccccc1 > (8641) 4-[4-(2H-benzo[d]1,3-dioxolen-5-ylmethyl)piperazinyl]-5-phenylthiopheno[2,3-d] pyrimidine > (8641) 6 > (8641) 4 > (8641) 1 > (8641) -5.62155914306641 > (8641) 5.09524774551392 > (8641) 2 > (8641) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 29 0 0 0 0 0 0 0 0999 V2000 -0.6200 -0.9200 0.0000 C 0 0 0 0 0 0 -0.6200 -1.8900 0.0000 C 0 0 0 0 0 0 0.2200 -2.3800 0.0000 S 0 0 0 0 0 0 1.0700 -1.8900 0.0000 C 0 0 0 0 0 0 1.0700 -0.9200 0.0000 C 0 0 0 0 0 0 1.9100 -0.4300 0.0000 C 0 0 0 0 0 0 2.7600 -0.9200 0.0000 N 0 0 0 0 0 0 2.7600 -1.8900 0.0000 C 0 0 0 0 0 0 1.9100 -2.3800 0.0000 N 0 0 0 0 0 0 1.9100 0.5500 0.0000 O 0 0 0 0 0 0 2.7600 1.0300 0.0000 C 0 0 0 0 0 0 2.7600 2.0100 0.0000 C 0 0 0 0 0 0 3.6000 2.5000 0.0000 C 0 0 0 0 0 0 4.4500 2.0100 0.0000 C 0 0 0 0 0 0 4.4500 1.0300 0.0000 C 0 0 0 0 0 0 3.6000 0.5500 0.0000 C 0 0 0 0 0 0 5.2900 0.5500 0.0000 C 0 0 0 0 0 0 6.1400 1.0300 0.0000 C 0 0 0 0 0 0 6.1400 2.0100 0.0000 C 0 0 0 0 0 0 5.2900 2.5000 0.0000 C 0 0 0 0 0 0 -1.3900 -2.5000 0.0000 C 0 0 0 0 0 0 -2.3400 -2.2800 0.0000 C 0 0 0 0 0 0 -2.7600 -1.3900 0.0000 C 0 0 0 0 0 0 -2.3300 -0.5200 0.0000 C 0 0 0 0 0 0 -1.3800 -0.3100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 20 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (8642) R857912 > (8642) C21H18N2OS > (8642) 346.452789306641 > (8642) > (8642) 109 > (8642) B > (8642) 2 > (8642) MyriaScreenII > (8642) http://myriascreen.com/ > (8642) c12c(sc3c1c(ncn3)Oc1ccc3c(c1)cccc3)CCCCC2 > (8642) 4-(2-naphthyloxy)-5,6,7,8,9-pentahydrocyclohepta[2,1-b]pyrimidino[5,4-d]thioph ene > (8642) 3 > (8642) 3 > (8642) 2 > (8642) -5.59932374954224 > (8642) 6.11749076843262 > (8642) 1 > (8642) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 -1.2400 -0.9500 0.0000 C 0 0 0 0 0 0 -1.2400 -1.9100 0.0000 C 0 0 0 0 0 0 -0.4200 -2.3900 0.0000 S 0 0 0 0 0 0 0.4100 -1.9100 0.0000 C 0 0 0 0 0 0 0.4100 -0.9500 0.0000 C 0 0 0 0 0 0 1.2400 -0.4800 0.0000 C 0 0 0 0 0 0 2.0700 -0.9500 0.0000 N 0 0 0 0 0 0 2.0700 -1.9100 0.0000 C 0 0 0 0 0 0 1.2400 -2.3900 0.0000 N 0 0 0 0 0 0 1.2400 0.4800 0.0000 N 0 0 0 0 0 0 2.0700 0.9600 0.0000 C 0 0 0 0 0 0 2.0700 1.9100 0.0000 C 0 0 0 0 0 0 0.4200 1.9100 0.0000 N 0 0 0 0 0 0 0.4200 0.9600 0.0000 C 0 0 0 0 0 0 2.9000 2.3900 0.0000 C 0 0 0 0 0 0 3.7300 1.9100 0.0000 C 0 0 0 0 0 0 3.7300 0.9600 0.0000 C 0 0 0 0 0 0 2.9000 0.4800 0.0000 C 0 0 0 0 0 0 4.5600 0.4800 0.0000 C 0 0 0 0 0 0 4.5600 2.3900 0.0000 C 0 0 0 0 0 0 -2.0700 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9000 -0.9500 0.0000 C 0 0 0 0 0 0 -3.7300 -0.4700 0.0000 C 0 0 0 0 0 0 -3.7300 0.4800 0.0000 C 0 0 0 0 0 0 -2.9000 0.9600 0.0000 C 0 0 0 0 0 0 -2.0700 0.4800 0.0000 C 0 0 0 0 0 0 -4.5600 0.9600 0.0000 C 0 0 0 0 0 0 -4.5600 -0.9500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 10 11 1 0 10 14 1 0 11 12 2 0 11 18 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 2 0 16 17 1 0 16 20 1 0 17 18 2 0 17 19 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 24 27 1 0 25 26 2 0 M END > (8643) R858196 > (8643) C23H20N4S > (8643) 384.504760742188 > (8643) > (8643) 109 > (8643) C > (8643) 2 > (8643) MyriaScreenII > (8643) http://myriascreen.com/ > (8643) c1(csc2c1c(ncn2)n1c2c(cc(c(c2)C)C)nc1)c1cc(c(cc1)C)C > (8643) 4-(5,6-dimethylbenzimidazolyl)-5-(3,4-dimethylphenyl)thiopheno[2,3-d]pyrimidin e > (8643) 4 > (8643) 3 > (8643) 1 > (8643) -6.01521444320679 > (8643) 6.68940925598145 > (8643) 0 > (8643) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -2.9000 -0.5400 0.0000 S 0 0 0 0 0 0 -3.7300 -0.0600 0.0000 C 0 0 0 0 0 0 -3.7300 0.8900 0.0000 C 0 0 0 0 0 0 -2.0700 0.8900 0.0000 C 0 0 0 0 0 0 -2.0700 -0.0600 0.0000 C 0 0 0 0 0 0 -1.2400 -0.5400 0.0000 N 0 0 0 0 0 0 -0.4100 -0.0600 0.0000 C 0 0 0 0 0 0 -0.4100 0.8900 0.0000 N 0 0 0 0 0 0 -1.2400 1.3700 0.0000 C 0 0 0 0 0 0 -1.2400 2.3300 0.0000 O 0 0 0 0 0 0 0.4100 1.3700 0.0000 C 0 0 0 0 0 0 1.2400 0.8900 0.0000 C 0 0 0 0 0 0 2.0700 1.3700 0.0000 C 0 0 0 0 0 0 0.4100 -0.5400 0.0000 S 0 0 0 0 0 0 0.4200 -1.5000 0.0000 C 0 0 0 0 0 0 1.2400 -1.9700 0.0000 C 0 0 0 0 0 0 2.0700 -1.5000 0.0000 O 0 0 0 0 0 0 1.2400 -2.9300 0.0000 N 0 0 0 0 0 0 2.0700 -3.4100 0.0000 C 0 0 0 0 0 0 2.9000 -2.9300 0.0000 C 0 0 0 0 0 0 3.7300 -4.3600 0.0000 C 0 0 0 0 0 0 2.9000 -4.8400 0.0000 C 0 0 0 0 0 0 2.0700 -4.3600 0.0000 S 0 0 0 0 0 0 3.3800 -2.1000 0.0000 C 0 0 0 0 0 0 2.9000 -1.2700 0.0000 N 0 0 0 0 0 0 -4.5500 1.3700 0.0000 C 0 0 0 0 0 0 -5.3800 0.8900 0.0000 C 0 0 0 0 0 0 -5.3800 -0.0600 0.0000 C 0 0 0 0 0 0 -4.5500 -0.5400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 29 1 0 3 4 1 0 3 26 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 19 23 1 0 20 21 1 0 20 24 1 0 21 22 2 0 22 23 1 0 24 25 3 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > (8644) R858218 > (8644) C20H18N4O2S3 > (8644) 442.586669921875 > (8644) > (8644) 109 > (8644) D > (8644) 2 > (8644) MyriaScreenII > (8644) http://myriascreen.com/ > (8644) s1c2c(c3c1nc(n(c3=O)CC=C)SCC(=O)Nc1c(ccs1)C#N)CCCC2 > (8644) N-(3-cyano(2-thienyl))-2-(4-oxo-3-prop-2-enyl(3,5,6,7,8-pentahydrobenzo[b]thio pheno[2,3-d]pyrimidin-2-ylthio))acetamide > (8644) 6 > (8644) 4 > (8644) 5 > (8644) -5.16213750839233 > (8644) 4.17175197601318 > (8644) 2 > (8644) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.2600 -2.4300 0.0000 S 0 0 0 0 0 0 0.4200 -1.9400 0.0000 C 0 0 0 0 0 0 0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 2.1000 -0.9700 0.0000 C 0 0 0 0 0 0 2.1000 -1.9400 0.0000 C 0 0 0 0 0 0 2.9400 -2.4300 0.0000 N 0 0 0 0 0 0 3.7800 -1.9400 0.0000 C 0 0 0 0 0 0 3.7800 -0.9700 0.0000 N 0 0 0 0 0 0 2.9400 -0.4800 0.0000 C 0 0 0 0 0 0 2.9400 0.4900 0.0000 N 0 0 0 0 0 0 2.1000 0.9700 0.0000 C 0 0 0 0 0 0 2.1000 1.9400 0.0000 C 0 0 0 0 0 0 1.2600 2.4300 0.0000 C 0 0 0 0 0 0 0.4200 1.9400 0.0000 O 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 0.4900 0.0000 C 0 0 0 0 0 0 -2.1000 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 -2.9400 0.9700 0.0000 O 0 0 0 0 0 0 -3.7800 0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 15 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 M END > (8645) R858242 > (8645) C16H17N3O2S > (8645) 315.39599609375 > (8645) > (8645) 109 > (8645) E > (8645) 2 > (8645) MyriaScreenII > (8645) http://myriascreen.com/ > (8645) s1cc(c2c1ncnc2NCCCO)c1ccc(cc1)OC > (8645) 3-{[5-(4-methoxyphenyl)thiopheno[3,2-e]pyrimidin-4-yl]amino}propan-1-ol > (8645) 5 > (8645) 4 > (8645) 4 > (8645) -4.31804656982422 > (8645) 3.22588205337524 > (8645) 2 > (8645) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.4600 -0.9700 0.0000 S 0 0 0 0 0 0 -2.3000 -0.4900 0.0000 C 0 0 0 0 0 0 -2.3000 0.4900 0.0000 C 0 0 0 0 0 0 -0.6200 0.4900 0.0000 C 0 0 0 0 0 0 -0.6200 -0.4900 0.0000 C 0 0 0 0 0 0 0.2200 -0.9700 0.0000 N 0 0 0 0 0 0 1.0600 -0.4900 0.0000 C 0 0 0 0 0 0 1.0600 0.4900 0.0000 N 0 0 0 0 0 0 0.2200 0.9700 0.0000 C 0 0 0 0 0 0 0.2200 1.9400 0.0000 O 0 0 0 0 0 0 1.9100 0.9700 0.0000 C 0 0 0 0 0 0 2.7500 0.4900 0.0000 C 0 0 0 0 0 0 3.5900 0.9700 0.0000 C 0 0 0 0 0 0 1.9100 -0.9700 0.0000 S 0 0 0 0 0 0 2.7500 -0.4900 0.0000 C 0 0 0 0 0 0 3.5900 -0.9700 0.0000 C 0 0 0 0 0 0 3.5900 -1.9400 0.0000 O 0 0 0 0 0 0 4.4300 -0.4900 0.0000 C 0 0 0 0 0 0 -3.0600 1.1000 0.0000 C 0 0 0 0 0 0 -4.0000 0.8800 0.0000 C 0 0 0 0 0 0 -4.4300 0.0100 0.0000 C 0 0 0 0 0 0 -4.0100 -0.8700 0.0000 C 0 0 0 0 0 0 -3.0700 -1.0900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 23 1 0 3 4 1 0 3 19 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (8646) R858293 > (8646) C17H20N2O2S2 > (8646) 348.490081787109 > (8646) > (8646) 109 > (8646) F > (8646) 2 > (8646) MyriaScreenII > (8646) http://myriascreen.com/ > (8646) s1c2c(c3c1nc(n(c3=O)CC=C)SCC(=O)C)CCCCC2 > (8646) 2-(2-oxopropylthio)-3-prop-2-enyl-3,5,6,7,8,9-hexahydrocyclohepta[1,2-b]pyrimi dino[5,4-d]thiophen-4-one > (8646) 4 > (8646) 4 > (8646) 5 > (8646) -4.65462636947632 > (8646) 3.44819331169128 > (8646) 2 > (8646) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -0.4100 -2.3600 0.0000 S 0 0 0 0 0 0 -1.2300 -1.8900 0.0000 C 0 0 0 0 0 0 -1.2300 -0.9400 0.0000 C 0 0 0 0 0 0 0.4100 -0.9400 0.0000 C 0 0 0 0 0 0 0.4100 -1.8900 0.0000 C 0 0 0 0 0 0 1.2300 -2.3600 0.0000 N 0 0 0 0 0 0 2.0500 -1.8900 0.0000 C 0 0 0 0 0 0 2.0500 -0.9400 0.0000 N 0 0 0 0 0 0 1.2300 -0.4700 0.0000 C 0 0 0 0 0 0 1.2300 0.4700 0.0000 N 0 0 0 0 0 0 0.4100 0.9400 0.0000 C 0 0 0 0 0 0 0.4100 1.8900 0.0000 C 0 0 0 0 0 0 -0.4100 2.3600 0.0000 C 0 0 0 0 0 0 -1.2300 1.8900 0.0000 C 0 0 0 0 0 0 -1.2300 0.9400 0.0000 C 0 0 0 0 0 0 -0.4100 0.4700 0.0000 C 0 0 0 0 0 0 -2.0500 0.4700 0.0000 Cl 0 0 0 0 0 0 -2.0500 2.3600 0.0000 F 0 0 0 0 0 0 2.8600 -2.3600 0.0000 C 0 0 0 0 0 0 -2.8600 -0.9400 0.0000 C 0 0 0 0 0 0 -2.8600 -1.8900 0.0000 C 0 0 0 0 0 0 -2.0500 -2.3600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 22 1 0 3 4 1 0 3 20 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 19 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 18 1 0 15 16 2 0 15 17 1 0 20 21 1 0 21 22 1 0 M END > (8647) R858323 > (8647) C16H13ClFN3S > (8647) 333.816528320313 > (8647) > (8647) 109 > (8647) G > (8647) 2 > (8647) MyriaScreenII > (8647) http://myriascreen.com/ > (8647) s1c2c(c3c1nc(nc3Nc1ccc(c(c1)Cl)F)C)CCC2 > (8647) (3-chloro-4-fluorophenyl)(2-methyl(5,6,7-trihydrocyclopenta[1,2-b]pyrimidino[5 ,6-d]thiophen-4-yl))amine > (8647) 3 > (8647) 4 > (8647) 0 > (8647) -4.65034484863281 > (8647) 4.13926935195923 > (8647) 0 > (8647) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -0.8400 -1.7000 0.0000 S 0 0 0 0 0 0 -1.6800 -1.2200 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 N 0 0 0 0 0 0 1.6800 -1.2200 0.0000 C 0 0 0 0 0 0 1.6800 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 O 0 0 0 0 0 0 2.5300 0.2400 0.0000 C 0 0 0 0 0 0 3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 4.2100 0.2400 0.0000 C 0 0 0 0 0 0 4.2100 1.2200 0.0000 C 0 0 0 0 0 0 3.3700 1.7000 0.0000 C 0 0 0 0 0 0 2.5300 1.2200 0.0000 C 0 0 0 0 0 0 2.5300 -1.7000 0.0000 S 0 0 0 0 0 0 -2.5300 0.2400 0.0000 C 0 0 0 0 0 0 -3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 -4.2100 0.2400 0.0000 C 0 0 0 0 0 0 -4.2100 1.2200 0.0000 C 0 0 0 0 0 0 -3.3700 1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 18 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 17 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (8648) R858382 > (8648) C18H12N2OS2 > (8648) 336.438171386719 > (8648) > (8648) 109 > (8648) H > (8648) 2 > (8648) MyriaScreenII > (8648) http://myriascreen.com/ > (8648) s1cc(c2c1[nH]c(n(c2=O)c1ccccc1)=S)c1ccccc1 > (8648) 3,5-diphenyl-2-thioxo-1,3-dihydrothiopheno[2,3-d]pyrimidin-4-one > (8648) 3 > (8648) 4 > (8648) 0 > (8648) -4.48911714553833 > (8648) 3.24366545677185 > (8648) 1 > (8648) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -0.8200 -2.3700 0.0000 S 0 0 0 0 0 0 -1.6400 -1.8900 0.0000 C 0 0 0 0 0 0 -1.6400 -0.9500 0.0000 C 0 0 0 0 0 0 0.0000 -0.9500 0.0000 C 0 0 0 0 0 0 0.0000 -1.8900 0.0000 C 0 0 0 0 0 0 0.8200 -2.3700 0.0000 N 0 0 0 0 0 0 1.6400 -1.8900 0.0000 C 0 0 0 0 0 0 1.6400 -0.9500 0.0000 N 0 0 0 0 0 0 0.8200 -0.4700 0.0000 C 0 0 0 0 0 0 0.8200 0.4700 0.0000 N 0 0 0 0 0 0 0.0000 0.9500 0.0000 C 0 0 0 0 0 0 0.0000 1.8900 0.0000 C 0 0 0 0 0 0 1.6400 1.8900 0.0000 C 0 0 0 0 0 0 1.6400 0.9500 0.0000 N 0 0 0 0 0 0 -0.8200 2.3700 0.0000 C 0 0 0 0 0 0 -1.6400 1.8900 0.0000 N 0 0 0 0 0 0 -0.8200 0.4700 0.0000 N 0 0 0 0 0 0 2.4600 -2.3700 0.0000 C 0 0 0 0 0 0 3.2800 -1.8900 0.0000 C 0 0 0 0 0 0 -2.4600 -0.4700 0.0000 C 0 0 0 0 0 0 -3.2800 -0.9500 0.0000 C 0 0 0 0 0 0 -3.2800 -1.8900 0.0000 C 0 0 0 0 0 0 -2.4600 -2.3700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 23 1 0 3 4 1 0 3 20 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 18 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 2 0 11 17 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 3 0 18 19 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (8649) R858390 > (8649) C16H16N6S > (8649) 324.409484863281 > (8649) > (8649) 109 > (8649) A > (8649) 3 > (8649) MyriaScreenII > (8649) http://myriascreen.com/ > (8649) s1c2c(c3c1nc(nc3n1c(c(cn1)C#N)N)CC)CCCC2 > (8649) 5-amino-1-(2-ethyl(5,6,7,8-tetrahydrobenzo[b]thiopheno[3,2-e]pyrimidin-4-yl))p yrazole-4-carbonitrile > (8649) 6 > (8649) 4 > (8649) 1 > (8649) -4.30830478668213 > (8649) 2.90593314170837 > (8649) 0 > (8649) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.4200 -1.6900 0.0000 S 0 0 0 0 0 0 -0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2500 -0.2400 0.0000 C 0 0 0 0 0 0 1.2500 -1.2100 0.0000 C 0 0 0 0 0 0 2.0900 -1.6900 0.0000 N 0 0 0 0 0 0 2.9200 -1.2100 0.0000 C 0 0 0 0 0 0 2.9200 -0.2400 0.0000 N 0 0 0 0 0 0 2.0900 0.2400 0.0000 C 0 0 0 0 0 0 2.0900 1.2100 0.0000 O 0 0 0 0 0 0 3.7600 0.2400 0.0000 N 0 0 0 0 0 0 -1.2500 0.2400 0.0000 C 0 0 0 0 0 0 -2.0900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9200 0.2400 0.0000 C 0 0 0 0 0 0 -2.9200 1.2100 0.0000 C 0 0 0 0 0 0 -2.0900 1.6900 0.0000 C 0 0 0 0 0 0 -1.2500 1.2100 0.0000 C 0 0 0 0 0 0 -3.7600 1.6900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 12 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 11 1 0 9 10 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (8650) R858463 > (8650) C13H11N3OS > (8650) 257.315948486328 > (8650) > (8650) 109 > (8650) B > (8650) 3 > (8650) MyriaScreenII > (8650) http://myriascreen.com/ > (8650) s1cc(c2c1ncn(c2=O)N)c1ccc(cc1)C > (8650) 3-amino-5-(4-methylphenyl)-3-hydrothiopheno[2,3-d]pyrimidin-4-one > (8650) 4 > (8650) 4 > (8650) 0 > (8650) -3.6757333278656 > (8650) 2.07928156852722 > (8650) 1 > (8650) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.4200 -1.7000 0.0000 S 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 1.2600 -1.7000 0.0000 N 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 N 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 O 0 0 0 0 0 0 2.9400 0.2400 0.0000 C 0 0 0 0 0 0 3.7800 -0.2400 0.0000 C 0 0 0 0 0 0 4.6200 0.2400 0.0000 C 0 0 0 0 0 0 2.9400 -1.7000 0.0000 S 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7800 0.2400 0.0000 C 0 0 0 0 0 0 -3.7800 1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 1.7000 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -4.6200 1.7000 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 15 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 14 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (8651) R858617 > (8651) C15H11FN2OS2 > (8651) 318.395629882813 > (8651) > (8651) 109 > (8651) C > (8651) 3 > (8651) MyriaScreenII > (8651) http://myriascreen.com/ > (8651) s1cc(c2c1[nH]c(n(c2=O)CC=C)=S)c1ccc(cc1)F > (8651) 5-(4-fluorophenyl)-3-prop-2-enyl-2-thioxo-1,3-dihydrothiopheno[2,3-d]pyrimidin -4-one > (8651) 3 > (8651) 4 > (8651) 2 > (8651) -4.05840826034546 > (8651) 2.40307307243347 > (8651) 1 > (8651) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 30 0 0 0 0 0 0 0 0999 V2000 1.2100 -1.6300 0.0000 N 0 0 0 0 0 0 1.2100 -2.5600 0.0000 C 0 0 0 0 0 0 2.0200 -3.0300 0.0000 S 0 0 0 0 0 0 2.8200 -2.5600 0.0000 C 0 0 0 0 0 0 2.8200 -1.6300 0.0000 C 0 0 0 0 0 0 3.6300 -1.1600 0.0000 C 0 0 0 0 0 0 4.4400 -1.6300 0.0000 C 0 0 0 0 0 0 4.4400 -2.5600 0.0000 C 0 0 0 0 0 0 3.6300 -3.0300 0.0000 C 0 0 0 0 0 0 0.4000 -3.0300 0.0000 N 0 0 0 0 0 0 -0.4000 -1.6300 0.0000 N 0 0 0 0 0 0 0.4000 -1.1600 0.0000 C 0 0 0 0 0 0 0.4000 -0.2300 0.0000 S 0 0 0 0 0 0 -0.4000 0.2300 0.0000 C 0 0 0 0 0 0 -0.4000 1.1600 0.0000 C 0 0 0 0 0 0 -1.2100 1.6300 0.0000 N 0 0 0 0 0 0 -1.2100 2.5600 0.0000 C 0 0 0 0 0 0 -2.8200 2.5600 0.0000 C 0 0 0 0 0 0 -2.8200 1.6300 0.0000 C 0 0 0 0 0 0 -2.0200 1.1600 0.0000 C 0 0 0 0 0 0 -2.0200 0.2300 0.0000 O 0 0 0 0 0 0 -3.6300 1.1600 0.0000 C 0 0 0 0 0 0 -4.4400 1.6300 0.0000 C 0 0 0 0 0 0 -4.4400 2.5600 0.0000 C 0 0 0 0 0 0 -3.6300 3.0300 0.0000 C 0 0 0 0 0 0 -0.4000 3.0300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 26 2 0 18 19 2 0 18 25 1 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (8652) R858897 > (8652) C18H12N4O2S2 > (8652) 380.451049804688 > (8652) > (8652) 109 > (8652) D > (8652) 3 > (8652) MyriaScreenII > (8652) http://myriascreen.com/ > (8652) n12c(sc3c2cccc3)nnc1SCCN1C(c2c(C1=O)cccc2)=O > (8652) 2-(2-(4-hydro-1,2,4-triazolo[3,4-b]benzothiazol-3-ylthio)ethyl)benzo[c]azoline -1,3-dione > (8652) 6 > (8652) 4 > (8652) 3 > (8652) -4.71231031417847 > (8652) 3.1029064655304 > (8652) 2 > (8652) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 21 0 0 0 0 0 0 0 0999 V2000 1.8100 1.7300 0.0000 S 0 0 0 0 0 0 2.1200 2.5800 0.0000 C 0 0 0 0 0 0 3.0100 2.7400 0.0000 C 0 0 0 0 0 0 3.2800 1.1900 0.0000 C 0 0 0 0 0 0 2.3900 1.0400 0.0000 C 0 0 0 0 0 0 2.0800 0.1900 0.0000 N 0 0 0 0 0 0 2.6600 -0.5100 0.0000 C 0 0 0 0 0 0 3.5500 -0.3500 0.0000 N 0 0 0 0 0 0 3.8600 0.5000 0.0000 C 0 0 0 0 0 0 4.7500 0.6600 0.0000 N 0 0 0 0 0 0 5.0300 -0.8900 0.0000 N 0 0 0 0 0 0 4.1400 -1.0400 0.0000 C 0 0 0 0 0 0 3.8300 -1.8900 0.0000 C 0 0 0 0 0 0 2.3500 -1.3600 0.0000 C 0 0 0 0 0 0 2.3500 -2.2600 0.0000 C 0 0 0 0 0 0 2.7300 4.2800 0.0000 C 0 0 0 0 0 0 1.8400 4.1300 0.0000 C 0 0 0 0 0 0 1.5300 3.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 18 1 0 3 4 1 0 3 16 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 12 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 16 17 1 0 17 18 1 0 M END > (8653) R858935 > (8653) C13H14N4S > (8653) 258.347106933594 > (8653) > (8653) 109 > (8653) E > (8653) 3 > (8653) MyriaScreenII > (8653) http://myriascreen.com/ > (8653) s1c2c(c3c1nc(n1c3nnc1C)CC)CCC2 > (8653) 5-ethyl-3-methyl-4,8,9,10-tetrahydrocyclopenta[1,2-b]1,2,4-triazolo[4',3'-1,6] pyrimidino[5,4-d]thiophene > (8653) 4 > (8653) 4 > (8653) 1 > (8653) -4.36654090881348 > (8653) 3.70252084732056 > (8653) 0 > (8653) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.4900 0.0000 0.0000 C 0 0 0 0 0 0 -2.4900 -0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 -1.4400 0.0000 S 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.0000 0.0000 N 0 0 0 0 0 0 0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 0.0000 -1.4400 0.0000 N 0 0 0 0 0 0 1.6600 -1.4400 0.0000 S 0 0 0 0 0 0 1.6600 0.4800 0.0000 C 0 0 0 0 0 0 2.4900 0.0000 0.0000 C 0 0 0 0 0 0 3.3200 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 1.4400 0.0000 O 0 0 0 0 0 0 -3.3200 -1.4400 0.0000 C 0 0 0 0 0 0 -3.3200 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 6 14 2 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 2 0 11 12 1 0 12 13 2 0 M END > (8654) R858986 > (8654) C11H12N2OS2 > (8654) 252.36116027832 > (8654) > (8654) 109 > (8654) F > (8654) 3 > (8654) MyriaScreenII > (8654) http://myriascreen.com/ > (8654) c1(c(sc2c1c(n(c([nH]2)=S)CC=C)=O)C)C > (8654) 5,6-dimethyl-3-prop-2-enyl-2-thioxo-1,3-dihydrothiopheno[2,3-d]pyrimidin-4-one > (8654) 3 > (8654) 4 > (8654) 2 > (8654) -3.43484020233154 > (8654) 1.23326563835144 > (8654) 1 > (8654) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.6800 -0.2400 0.0000 S 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 2.5200 -1.7000 0.0000 N 0 0 0 0 0 0 2.5200 -2.6700 0.0000 C 0 0 0 0 0 0 1.6800 -3.1500 0.0000 N 0 0 0 0 0 0 0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 0.0000 -3.1500 0.0000 O 0 0 0 0 0 0 1.6800 -4.1200 0.0000 N 0 0 0 0 0 0 3.3600 -3.1500 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 -3.3600 1.7000 0.0000 O 0 0 0 0 0 0 -4.2000 1.2100 0.0000 C 0 0 0 0 0 0 -3.3600 -0.2400 0.0000 O 0 0 0 0 0 0 -4.2000 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 13 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 12 1 0 8 9 1 0 8 11 1 0 9 10 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 21 1 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 21 22 1 0 M END > (8655) R859001 > (8655) C15H15N3O3S > (8655) 317.368530273438 > (8655) > (8655) 109 > (8655) G > (8655) 3 > (8655) MyriaScreenII > (8655) http://myriascreen.com/ > (8655) s1cc(c2c1nc(n(c2=O)N)C)c1cc(c(cc1)OC)OC > (8655) 3-amino-5-(3,4-dimethoxyphenyl)-2-methyl-3-hydrothiopheno[2,3-d]pyrimidin-4-on e > (8655) 6 > (8655) 4 > (8655) 3 > (8655) -3.74554419517517 > (8655) 1.57962882518768 > (8655) 3 > (8655) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 1.6800 -0.2400 0.0000 S 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 2.5200 -1.7000 0.0000 N 0 0 0 0 0 0 2.5200 -2.6600 0.0000 C 0 0 0 0 0 0 1.6800 -3.1500 0.0000 N 0 0 0 0 0 0 0.8400 -2.6600 0.0000 C 0 0 0 0 0 0 0.0000 -3.1500 0.0000 O 0 0 0 0 0 0 1.6800 -4.1200 0.0000 N 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 -3.3600 1.7000 0.0000 O 0 0 0 0 0 0 -4.2000 1.2100 0.0000 C 0 0 0 0 0 0 -3.3600 -0.2400 0.0000 O 0 0 0 0 0 0 -4.2000 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 12 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 11 1 0 9 10 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 20 21 1 0 M END > (8656) R859087 > (8656) C14H13N3O3S > (8656) 303.341644287109 > (8656) > (8656) 109 > (8656) H > (8656) 3 > (8656) MyriaScreenII > (8656) http://myriascreen.com/ > (8656) s1cc(c2c1ncn(c2=O)N)c1cc(c(cc1)OC)OC > (8656) 3-amino-5-(3,4-dimethoxyphenyl)-3-hydrothiopheno[2,3-d]pyrimidin-4-one > (8656) 6 > (8656) 4 > (8656) 3 > (8656) -3.51531744003296 > (8656) 1.083327293396 > (8656) 3 > (8656) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 N 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 N 0 0 0 0 0 0 1.6600 0.9600 0.0000 C 0 0 0 0 0 0 2.5000 0.4800 0.0000 C 0 0 0 0 0 0 3.3300 0.9600 0.0000 C 0 0 0 0 0 0 2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 N 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 0.4800 0.0000 N 0 0 0 0 0 0 -1.6600 0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 1.9200 0.0000 O 0 0 0 0 0 0 -3.3300 0.9600 0.0000 C 0 0 0 0 0 0 -3.3300 -0.9600 0.0000 O 0 0 0 0 0 0 -1.6600 -1.9200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 10 17 1 0 11 12 1 0 11 16 2 0 12 13 1 0 12 15 1 0 13 14 2 0 M END > (8657) R865826 > (8657) C11H14N4O2 > (8657) 234.257919311523 > (8657) > (8657) 109 > (8657) A > (8657) 4 > (8657) MyriaScreenII > (8657) http://myriascreen.com/ > (8657) c12c(ncn2CC(=C)C)n(c(n(c1=O)C)=O)C > (8657) 1,3-dimethyl-7-(2-methylprop-2-enyl)-1,3,7-trihydropurine-2,6-dione > (8657) 6 > (8657) 4 > (8657) 2 > (8657) -3.47119569778442 > (8657) 1.28511738777161 > (8657) 2 > (8657) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.5400 0.3700 0.0000 C 0 0 0 0 0 0 -0.5400 -0.5900 0.0000 C 0 0 0 0 0 0 0.2900 -1.0700 0.0000 N 0 0 0 0 0 0 1.1200 -0.5900 0.0000 C 0 0 0 0 0 0 1.1200 0.3700 0.0000 N 0 0 0 0 0 0 1.6000 1.2000 0.0000 C 0 0 0 0 0 0 2.5600 1.2000 0.0000 C 0 0 0 0 0 0 3.0400 2.0300 0.0000 C 0 0 0 0 0 0 1.9500 -1.0700 0.0000 N 0 0 0 0 0 0 -1.3800 -1.0700 0.0000 N 0 0 0 0 0 0 -2.2100 -0.5900 0.0000 C 0 0 0 0 0 0 -2.2100 0.3700 0.0000 N 0 0 0 0 0 0 -1.3800 0.8500 0.0000 C 0 0 0 0 0 0 -1.3800 1.8100 0.0000 O 0 0 0 0 0 0 -3.0400 0.8500 0.0000 C 0 0 0 0 0 0 -3.0400 -1.0700 0.0000 O 0 0 0 0 0 0 -1.3800 -2.0300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 2 0 10 11 1 0 10 17 1 0 11 12 1 0 11 16 2 0 12 13 1 0 12 15 1 0 13 14 2 0 M END > (8658) R865974 > (8658) C10H13N5O2 > (8658) 235.245727539063 > (8658) > (8658) 109 > (8658) B > (8658) 4 > (8658) MyriaScreenII > (8658) http://myriascreen.com/ > (8658) c12c(nc(n2CC=C)N)n(c(n(c1=O)C)=O)C > (8658) 8-amino-1,3-dimethyl-7-prop-2-enyl-1,3,7-trihydropurine-2,6-dione > (8658) 7 > (8658) 4 > (8658) 2 > (8658) -3.12827920913696 > (8658) 0.564555704593658 > (8658) 2 > (8658) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.2800 -0.0500 0.0000 C 0 0 0 0 0 0 -1.2800 -1.0200 0.0000 C 0 0 0 0 0 0 -0.4400 -1.5100 0.0000 N 0 0 0 0 0 0 0.4000 -1.0200 0.0000 C 0 0 0 0 0 0 0.4000 -0.0500 0.0000 N 0 0 0 0 0 0 0.8900 0.7900 0.0000 C 0 0 0 0 0 0 1.8600 0.7900 0.0000 C 0 0 0 0 0 0 2.3500 -0.0500 0.0000 C 0 0 0 0 0 0 3.3200 -0.0500 0.0000 C 0 0 0 0 0 0 3.8100 0.7900 0.0000 C 0 0 0 0 0 0 3.3200 1.6400 0.0000 C 0 0 0 0 0 0 2.3500 1.6400 0.0000 C 0 0 0 0 0 0 3.8100 2.4800 0.0000 C 0 0 0 0 0 0 1.2500 -1.5100 0.0000 N 0 0 0 0 0 0 2.0900 -1.0200 0.0000 C 0 0 0 0 0 0 2.9300 -1.5100 0.0000 C 0 0 0 0 0 0 -2.1200 -1.5100 0.0000 N 0 0 0 0 0 0 -2.9700 -1.0200 0.0000 C 0 0 0 0 0 0 -2.9700 -0.0500 0.0000 N 0 0 0 0 0 0 -2.1200 0.4400 0.0000 C 0 0 0 0 0 0 -2.1200 1.4100 0.0000 O 0 0 0 0 0 0 -3.8100 0.4400 0.0000 C 0 0 0 0 0 0 -3.8100 -1.5100 0.0000 O 0 0 0 0 0 0 -2.1200 -2.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 14 15 1 0 15 16 1 0 17 18 1 0 17 24 1 0 18 19 1 0 18 23 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (8659) R866105 > (8659) C17H21N5O2 > (8659) 327.38623046875 > (8659) > (8659) 109 > (8659) C > (8659) 4 > (8659) MyriaScreenII > (8659) http://myriascreen.com/ > (8659) c12c(nc(n2Cc2cccc(c2)C)NCC)n(c(n(c1=O)C)=O)C > (8659) 8-(ethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-1,3,7-trihydropurine-2, 6-dione > (8659) 7 > (8659) 4 > (8659) 3 > (8659) -4.28159761428833 > (8659) 2.57838106155396 > (8659) 2 > (8659) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.8100 0.7000 0.0000 C 0 0 0 0 0 0 -0.8100 -0.2300 0.0000 C 0 0 0 0 0 0 0.0000 -0.7100 0.0000 N 0 0 0 0 0 0 0.8100 -0.2300 0.0000 C 0 0 0 0 0 0 0.8100 0.7000 0.0000 N 0 0 0 0 0 0 1.2800 1.5200 0.0000 C 0 0 0 0 0 0 2.2200 1.5200 0.0000 C 0 0 0 0 0 0 2.6900 0.7000 0.0000 C 0 0 0 0 0 0 1.6300 -0.7000 0.0000 N 0 0 0 0 0 0 2.4400 -0.2300 0.0000 C 0 0 0 0 0 0 3.2600 -0.7000 0.0000 C 0 0 0 0 0 0 2.4400 -2.1100 0.0000 C 0 0 0 0 0 0 1.6300 -1.6500 0.0000 C 0 0 0 0 0 0 -1.6300 -0.7100 0.0000 N 0 0 0 0 0 0 -2.4400 -0.2300 0.0000 C 0 0 0 0 0 0 -2.4400 0.7000 0.0000 N 0 0 0 0 0 0 -1.6300 1.1800 0.0000 C 0 0 0 0 0 0 -1.6300 2.1200 0.0000 O 0 0 0 0 0 0 -3.2600 1.1800 0.0000 C 0 0 0 0 0 0 -3.2600 -0.7100 0.0000 O 0 0 0 0 0 0 -1.6300 -1.6500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 2 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (8660) R866342 > (8660) C14H19N5O2 > (8660) 289.337371826172 > (8660) > (8660) 109 > (8660) D > (8660) 4 > (8660) MyriaScreenII > (8660) http://myriascreen.com/ > (8660) c12c(nc(n2CC=C)N2CCCC2)n(c(n(c1=O)C)=O)C > (8660) 1,3-dimethyl-7-prop-2-enyl-8-pyrrolidinyl-1,3,7-trihydropurine-2,6-dione > (8660) 7 > (8660) 4 > (8660) 2 > (8660) -3.85591793060303 > (8660) 1.57095623016357 > (8660) 2 > (8660) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.2800 0.3700 0.0000 C 0 0 0 0 0 0 -1.2800 -0.6000 0.0000 C 0 0 0 0 0 0 -0.4400 -1.0900 0.0000 N 0 0 0 0 0 0 0.4000 -0.6000 0.0000 C 0 0 0 0 0 0 0.4000 0.3700 0.0000 N 0 0 0 0 0 0 0.8900 1.2200 0.0000 C 0 0 0 0 0 0 1.8600 1.2200 0.0000 C 0 0 0 0 0 0 2.3500 0.3700 0.0000 C 0 0 0 0 0 0 3.3200 0.3700 0.0000 C 0 0 0 0 0 0 3.8100 1.2200 0.0000 C 0 0 0 0 0 0 3.3200 2.0600 0.0000 C 0 0 0 0 0 0 2.3500 2.0600 0.0000 C 0 0 0 0 0 0 1.2500 -1.0900 0.0000 N 0 0 0 0 0 0 2.0900 -0.6000 0.0000 C 0 0 0 0 0 0 2.9300 -1.0900 0.0000 C 0 0 0 0 0 0 3.7700 -0.6000 0.0000 C 0 0 0 0 0 0 -2.1200 -1.0900 0.0000 N 0 0 0 0 0 0 -2.9700 -0.6000 0.0000 C 0 0 0 0 0 0 -2.9700 0.3700 0.0000 N 0 0 0 0 0 0 -2.1200 0.8600 0.0000 C 0 0 0 0 0 0 -2.1200 1.8300 0.0000 O 0 0 0 0 0 0 -3.8100 0.8600 0.0000 C 0 0 0 0 0 0 -3.8100 -1.0900 0.0000 O 0 0 0 0 0 0 -2.1200 -2.0600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 13 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 17 24 1 0 18 19 1 0 18 23 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (8661) R866423 > (8661) C17H21N5O2 > (8661) 327.38623046875 > (8661) > (8661) 109 > (8661) E > (8661) 4 > (8661) MyriaScreenII > (8661) http://myriascreen.com/ > (8661) c12c(nc(n2Cc2ccccc2)NCCC)n(c(n(c1=O)C)=O)C > (8661) 1,3-dimethyl-7-benzyl-8-(propylamino)-1,3,7-trihydropurine-2,6-dione > (8661) 7 > (8661) 4 > (8661) 3 > (8661) -4.23804998397827 > (8661) 2.42584633827209 > (8661) 2 > (8661) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.5500 1.3400 0.0000 C 0 0 0 0 0 0 -0.5500 0.3700 0.0000 C 0 0 0 0 0 0 0.2900 -0.1100 0.0000 N 0 0 0 0 0 0 1.1300 0.3700 0.0000 C 0 0 0 0 0 0 1.1300 1.3400 0.0000 N 0 0 0 0 0 0 1.6200 2.1900 0.0000 C 0 0 0 0 0 0 2.5900 2.1900 0.0000 C 0 0 0 0 0 0 3.0800 3.0300 0.0000 C 0 0 0 0 0 0 1.9700 -0.1100 0.0000 N 0 0 0 0 0 0 1.9700 -1.0800 0.0000 C 0 0 0 0 0 0 1.1300 -1.5700 0.0000 C 0 0 0 0 0 0 1.1300 -2.5400 0.0000 C 0 0 0 0 0 0 1.9700 -3.0300 0.0000 C 0 0 0 0 0 0 2.8100 -2.5400 0.0000 C 0 0 0 0 0 0 2.8100 -1.5700 0.0000 C 0 0 0 0 0 0 -1.3900 -0.1100 0.0000 N 0 0 0 0 0 0 -2.2300 0.3700 0.0000 C 0 0 0 0 0 0 -2.2300 1.3400 0.0000 N 0 0 0 0 0 0 -1.3900 1.8300 0.0000 C 0 0 0 0 0 0 -1.3900 2.8000 0.0000 O 0 0 0 0 0 0 -3.0800 1.8300 0.0000 C 0 0 0 0 0 0 -3.0800 -0.1100 0.0000 O 0 0 0 0 0 0 -1.3900 -1.0800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 23 1 0 17 18 1 0 17 22 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (8662) R866504 > (8662) C16H23N5O2 > (8662) 317.39111328125 > (8662) > (8662) 109 > (8662) F > (8662) 4 > (8662) MyriaScreenII > (8662) http://myriascreen.com/ > (8662) c12c(nc(n2CC=C)NC2CCCCC2)n(c(n(c1=O)C)=O)C > (8662) 8-(cyclohexylamino)-1,3-dimethyl-7-prop-2-enyl-1,3,7-trihydropurine-2,6-dione > (8662) 7 > (8662) 4 > (8662) 3 > (8662) -4.19911050796509 > (8662) 2.49337482452393 > (8662) 2 > (8662) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.2800 -0.0500 0.0000 C 0 0 0 0 0 0 -1.2800 -1.0200 0.0000 C 0 0 0 0 0 0 -0.4400 -1.5100 0.0000 N 0 0 0 0 0 0 0.4000 -1.0200 0.0000 C 0 0 0 0 0 0 0.4000 -0.0500 0.0000 N 0 0 0 0 0 0 0.8900 0.7900 0.0000 C 0 0 0 0 0 0 1.8600 0.7900 0.0000 C 0 0 0 0 0 0 2.3500 1.6400 0.0000 C 0 0 0 0 0 0 3.3200 1.6400 0.0000 C 0 0 0 0 0 0 3.8100 0.7900 0.0000 C 0 0 0 0 0 0 3.3200 -0.0500 0.0000 C 0 0 0 0 0 0 2.3500 -0.0500 0.0000 C 0 0 0 0 0 0 3.8100 2.4800 0.0000 C 0 0 0 0 0 0 1.2500 -1.5100 0.0000 N 0 0 0 0 0 0 2.0900 -1.0200 0.0000 C 0 0 0 0 0 0 2.9300 -1.5100 0.0000 C 0 0 0 0 0 0 3.7700 -1.0200 0.0000 C 0 0 0 0 0 0 -2.1200 -1.5100 0.0000 N 0 0 0 0 0 0 -2.9700 -1.0200 0.0000 C 0 0 0 0 0 0 -2.9700 -0.0500 0.0000 N 0 0 0 0 0 0 -2.1200 0.4400 0.0000 C 0 0 0 0 0 0 -2.1200 1.4100 0.0000 O 0 0 0 0 0 0 -3.8100 -1.5100 0.0000 O 0 0 0 0 0 0 -2.1200 -2.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 18 24 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 M END > (8663) R866520 > (8663) C17H21N5O2 > (8663) 327.38623046875 > (8663) > (8663) 109 > (8663) G > (8663) 4 > (8663) MyriaScreenII > (8663) http://myriascreen.com/ > (8663) c12c(nc(n2Cc2cc(ccc2)C)NCCC)n(c([nH]c1=O)=O)C > (8663) 3-methyl-7-[(3-methylphenyl)methyl]-8-(propylamino)-1,3,7-trihydropurine-2,6-d ione > (8663) 7 > (8663) 4 > (8663) 4 > (8663) -4.1699481010437 > (8663) 2.47966313362122 > (8663) 2 > (8663) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.2800 0.2000 0.0000 C 0 0 0 0 0 0 -1.2800 -0.7800 0.0000 C 0 0 0 0 0 0 -0.4400 -1.2600 0.0000 N 0 0 0 0 0 0 0.4000 -0.7800 0.0000 C 0 0 0 0 0 0 0.4000 0.2000 0.0000 N 0 0 0 0 0 0 0.8900 1.0400 0.0000 C 0 0 0 0 0 0 1.8600 1.0400 0.0000 C 0 0 0 0 0 0 2.3500 0.2000 0.0000 C 0 0 0 0 0 0 3.3200 0.2000 0.0000 C 0 0 0 0 0 0 3.8100 1.0400 0.0000 C 0 0 0 0 0 0 3.3200 1.8800 0.0000 C 0 0 0 0 0 0 2.3500 1.8800 0.0000 C 0 0 0 0 0 0 3.8100 2.7200 0.0000 C 0 0 0 0 0 0 1.2500 -1.2600 0.0000 N 0 0 0 0 0 0 1.2500 -2.2400 0.0000 C 0 0 0 0 0 0 2.0900 -2.7200 0.0000 C 0 0 0 0 0 0 2.9300 -2.2400 0.0000 C 0 0 0 0 0 0 -2.1200 -1.2600 0.0000 N 0 0 0 0 0 0 -2.9700 -0.7800 0.0000 C 0 0 0 0 0 0 -2.9700 0.2000 0.0000 N 0 0 0 0 0 0 -2.1200 0.6800 0.0000 C 0 0 0 0 0 0 -2.1200 1.6500 0.0000 O 0 0 0 0 0 0 -3.8100 -1.2600 0.0000 O 0 0 0 0 0 0 -2.1200 -2.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 14 15 1 0 15 16 1 0 16 17 2 0 18 19 1 0 18 24 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 M END > (8664) R866601 > (8664) C17H19N5O2 > (8664) 325.370361328125 > (8664) > (8664) 109 > (8664) H > (8664) 4 > (8664) MyriaScreenII > (8664) http://myriascreen.com/ > (8664) c12c(nc(n2Cc2cccc(c2)C)NCC=C)n(c([nH]c1=O)=O)C > (8664) 3-methyl-7-[(3-methylphenyl)methyl]-8-(prop-2-enylamino)-1,3,7-trihydropurine- 2,6-dione > (8664) 7 > (8664) 4 > (8664) 4 > (8664) -4.09339904785156 > (8664) 2.26167345046997 > (8664) 2 > (8664) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.2800 0.2000 0.0000 C 0 0 0 0 0 0 -1.2800 -0.7800 0.0000 C 0 0 0 0 0 0 -0.4400 -1.2600 0.0000 N 0 0 0 0 0 0 0.4000 -0.7800 0.0000 C 0 0 0 0 0 0 0.4000 0.2000 0.0000 N 0 0 0 0 0 0 0.8900 1.0400 0.0000 C 0 0 0 0 0 0 1.8600 1.0400 0.0000 C 0 0 0 0 0 0 2.3500 0.2000 0.0000 C 0 0 0 0 0 0 3.3200 0.2000 0.0000 C 0 0 0 0 0 0 3.8100 1.0400 0.0000 C 0 0 0 0 0 0 3.3200 1.8800 0.0000 C 0 0 0 0 0 0 2.3500 1.8800 0.0000 C 0 0 0 0 0 0 3.8100 2.7200 0.0000 C 0 0 0 0 0 0 1.2500 -1.2600 0.0000 N 0 0 0 0 0 0 1.2500 -2.2400 0.0000 C 0 0 0 0 0 0 2.0900 -2.7200 0.0000 C 0 0 0 0 0 0 2.9300 -2.2400 0.0000 O 0 0 0 0 0 0 -2.1200 -1.2600 0.0000 N 0 0 0 0 0 0 -2.9700 -0.7800 0.0000 C 0 0 0 0 0 0 -2.9700 0.2000 0.0000 N 0 0 0 0 0 0 -2.1200 0.6800 0.0000 C 0 0 0 0 0 0 -2.1200 1.6500 0.0000 O 0 0 0 0 0 0 -3.8100 -1.2600 0.0000 O 0 0 0 0 0 0 -2.1200 -2.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 18 24 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 M END > (8665) R866628 > (8665) C16H19N5O3 > (8665) 329.358764648438 > (8665) > (8665) 109 > (8665) A > (8665) 5 > (8665) MyriaScreenII > (8665) http://myriascreen.com/ > (8665) c12c(nc(n2Cc2cccc(c2)C)NCCO)n(c([nH]c1=O)=O)C > (8665) 8-[(2-hydroxyethyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]-1,3,7-trihydropu rine-2,6-dione > (8665) 8 > (8665) 4 > (8665) 5 > (8665) -3.4976863861084 > (8665) 0.583710372447968 > (8665) 3 > (8665) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.8100 0.5900 0.0000 C 0 0 0 0 0 0 -0.8100 -0.3400 0.0000 C 0 0 0 0 0 0 0.0000 -0.8100 0.0000 N 0 0 0 0 0 0 0.8100 -0.3400 0.0000 C 0 0 0 0 0 0 0.8100 0.5900 0.0000 N 0 0 0 0 0 0 1.2800 1.4100 0.0000 C 0 0 0 0 0 0 2.2200 1.4100 0.0000 C 0 0 0 0 0 0 2.6900 2.2200 0.0000 C 0 0 0 0 0 0 1.6200 -0.8100 0.0000 N 0 0 0 0 0 0 1.6200 -1.7500 0.0000 C 0 0 0 0 0 0 2.4400 -2.2200 0.0000 C 0 0 0 0 0 0 3.2500 -0.8100 0.0000 C 0 0 0 0 0 0 2.4400 -0.3400 0.0000 C 0 0 0 0 0 0 -1.6200 -0.8100 0.0000 N 0 0 0 0 0 0 -2.4400 -0.3400 0.0000 C 0 0 0 0 0 0 -2.4400 0.5900 0.0000 N 0 0 0 0 0 0 -1.6200 1.0600 0.0000 C 0 0 0 0 0 0 -1.6200 2.0000 0.0000 O 0 0 0 0 0 0 -3.2500 -0.8100 0.0000 O 0 0 0 0 0 0 -1.6200 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 2 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 M END > (8666) R866881 > (8666) C13H17N5O2 > (8666) 275.310485839844 > (8666) > (8666) 109 > (8666) B > (8666) 5 > (8666) MyriaScreenII > (8666) http://myriascreen.com/ > (8666) c12c(nc(n2CC=C)N2CCCC2)n(c([nH]c1=O)=O)C > (8666) 3-methyl-7-prop-2-enyl-8-pyrrolidinyl-1,3,7-trihydropurine-2,6-dione > (8666) 7 > (8666) 4 > (8666) 2 > (8666) -3.51329731941223 > (8666) 0.975192844867706 > (8666) 2 > (8666) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.1100 0.6200 0.0000 C 0 0 0 0 0 0 -2.1100 -0.3600 0.0000 C 0 0 0 0 0 0 -1.2600 -0.8400 0.0000 N 0 0 0 0 0 0 -0.4200 -0.3600 0.0000 C 0 0 0 0 0 0 -0.4200 0.6200 0.0000 N 0 0 0 0 0 0 0.0600 1.4600 0.0000 C 0 0 0 0 0 0 1.0400 1.4600 0.0000 C 0 0 0 0 0 0 1.5300 2.3000 0.0000 O 0 0 0 0 0 0 2.5000 2.3000 0.0000 C 0 0 0 0 0 0 0.4200 -0.8400 0.0000 N 0 0 0 0 0 0 0.4200 -1.8200 0.0000 C 0 0 0 0 0 0 1.2600 -2.3000 0.0000 C 0 0 0 0 0 0 2.1100 -1.8200 0.0000 N 0 0 0 0 0 0 2.1100 -0.8400 0.0000 C 0 0 0 0 0 0 1.2600 -0.3600 0.0000 C 0 0 0 0 0 0 2.9500 -2.3000 0.0000 C 0 0 0 0 0 0 3.7900 -1.8200 0.0000 C 0 0 0 0 0 0 4.6400 -2.3000 0.0000 O 0 0 0 0 0 0 -2.9500 -0.8400 0.0000 N 0 0 0 0 0 0 -3.7900 -0.3600 0.0000 C 0 0 0 0 0 0 -3.7900 0.6200 0.0000 N 0 0 0 0 0 0 -2.9500 1.1000 0.0000 C 0 0 0 0 0 0 -2.9500 2.0800 0.0000 O 0 0 0 0 0 0 -4.6400 -0.8400 0.0000 O 0 0 0 0 0 0 -2.9500 -1.8200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 25 1 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 2 0 M END > (8667) R866970 > (8667) C15H24N6O4 > (8667) 352.393585205078 > (8667) > (8667) 109 > (8667) C > (8667) 5 > (8667) MyriaScreenII > (8667) http://myriascreen.com/ > (8667) c12c(nc(n2CCOC)N2CCN(CC2)CCO)n(c([nH]c1=O)=O)C > (8667) 8-[4-(2-hydroxyethyl)piperazinyl]-7-(2-methoxyethyl)-3-methyl-1,3,7-trihydropu rine-2,6-dione > (8667) 10 > (8667) 4 > (8667) 5 > (8667) -2.84148383140564 > (8667) -2.24916696548462 > (8667) 4 > (8667) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.0100 0.1900 0.0000 C 0 0 0 0 0 0 -1.0100 -0.7500 0.0000 C 0 0 0 0 0 0 -0.1900 -1.2300 0.0000 N 0 0 0 0 0 0 0.6300 -0.7500 0.0000 C 0 0 0 0 0 0 0.6300 0.1900 0.0000 N 0 0 0 0 0 0 1.1000 1.0100 0.0000 C 0 0 0 0 0 0 2.0500 1.0100 0.0000 C 0 0 0 0 0 0 2.5200 1.8300 0.0000 C 0 0 0 0 0 0 3.4600 1.8300 0.0000 C 0 0 0 0 0 0 2.0500 2.6400 0.0000 C 0 0 0 0 0 0 1.4500 -1.2300 0.0000 N 0 0 0 0 0 0 2.2600 -0.7500 0.0000 C 0 0 0 0 0 0 3.0800 -1.2300 0.0000 C 0 0 0 0 0 0 2.2600 -2.6400 0.0000 C 0 0 0 0 0 0 1.4500 -2.1700 0.0000 C 0 0 0 0 0 0 -1.8300 -1.2300 0.0000 N 0 0 0 0 0 0 -2.6400 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6400 0.1900 0.0000 N 0 0 0 0 0 0 -1.8300 0.6600 0.0000 C 0 0 0 0 0 0 -1.8300 1.6100 0.0000 O 0 0 0 0 0 0 -3.4600 0.6600 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2300 0.0000 O 0 0 0 0 0 0 -1.8300 -2.1700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 23 1 0 17 18 1 0 17 22 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (8668) R867721 > (8668) C16H25N5O2 > (8668) 319.407012939453 > (8668) > (8668) 109 > (8668) D > (8668) 5 > (8668) MyriaScreenII > (8668) http://myriascreen.com/ > (8668) c12c(nc(n2CCC(C)C)N2CCCC2)n(c(n(c1=O)C)=O)C > (8668) 1,3-dimethyl-7-(3-methylbutyl)-8-pyrrolidinyl-1,3,7-trihydropurine-2,6-dione > (8668) 7 > (8668) 4 > (8668) 3 > (8668) -4.39267683029175 > (8668) 2.7768440246582 > (8668) 2 > (8668) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 N 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 N 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 1.0000 0.0000 N 0 0 0 0 0 0 0.4300 0.5000 0.0000 N 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 N 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 C 0 0 0 0 0 0 4.7600 1.0000 0.0000 C 0 0 0 0 0 0 4.7600 2.0000 0.0000 C 0 0 0 0 0 0 3.9000 2.5000 0.0000 C 0 0 0 0 0 0 3.0300 2.0000 0.0000 C 0 0 0 0 0 0 5.6300 2.5000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 S 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 N 0 0 0 0 0 0 -3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -2.0000 0.0000 C 0 0 0 0 0 0 -3.9000 1.0000 0.0000 N 0 0 0 0 0 0 -4.7600 0.5000 0.0000 C 0 0 0 0 0 0 -5.6300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 22 1 0 2 3 1 0 3 4 1 0 3 19 2 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 18 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 19 20 1 0 20 21 1 0 22 23 1 0 23 24 1 0 M END > (8669) R868221 > (8669) C15H22N8S > (8669) 346.459594726563 > (8669) > (8669) 109 > (8669) E > (8669) 5 > (8669) MyriaScreenII > (8669) http://myriascreen.com/ > (8669) c1([nH]\c(nc(n1)NNC(Nc1ccc(cc1)C)=S)=N/CC)NCC > (8669) {2-[2-(azapropylidene)-6-(ethylamino)(1H-1,3,5-triazin-4-yl)]hydrazino}[(4-met hylphenyl)amino]methane-1-thione > (8669) 8 > (8669) 4 > (8669) 3 > (8669) -3.82092952728271 > (8669) 2.11939263343811 > (8669) 0 > (8669) 5 $$$$ 12131116032D http://www.chemnavigator.com 24 28 0 0 0 0 0 0 0 0999 V2000 -2.9500 -0.7300 0.0000 C 0 0 0 0 0 0 -2.1100 -2.1900 0.0000 N 0 0 0 0 0 0 -1.2700 -1.7100 0.0000 C 0 0 0 0 0 0 -1.2700 -0.7300 0.0000 N 0 0 0 0 0 0 -2.1100 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -0.7300 0.0000 C 0 0 0 0 0 0 0.4200 -1.7100 0.0000 C 0 0 0 0 0 0 -0.4200 -2.1900 0.0000 N 0 0 0 0 0 0 1.2700 -2.1900 0.0000 C 0 0 0 0 0 0 2.1100 -1.7100 0.0000 C 0 0 0 0 0 0 2.1100 -0.7300 0.0000 O 0 0 0 0 0 0 1.2700 -0.2400 0.0000 C 0 0 0 0 0 0 2.9500 -2.1900 0.0000 C 0 0 0 0 0 0 2.9500 -3.1700 0.0000 C 0 0 0 0 0 0 2.1100 -3.6500 0.0000 C 0 0 0 0 0 0 1.2700 -3.1700 0.0000 C 0 0 0 0 0 0 -0.4200 0.7300 0.0000 C 0 0 0 0 0 0 0.4200 1.2200 0.0000 C 0 0 0 0 0 0 0.4200 2.1900 0.0000 C 0 0 0 0 0 0 -0.4200 2.6800 0.0000 C 0 0 0 0 0 0 -1.2700 2.1900 0.0000 C 0 0 0 0 0 0 -1.2700 1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 3.6500 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 3 4 1 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 18 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 17 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (8670) R868744 > (8670) C18H13FN4O > (8670) 320.325988769531 > (8670) > (8670) 109 > (8670) F > (8670) 5 > (8670) MyriaScreenII > (8670) http://myriascreen.com/ > (8670) c1nn2c(n1)NC1=C(C2c2ccc(cc2)F)COc2c1cccc2 > (8670) 7-(4-fluorophenyl)-7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazolo[1,5-a]pyri midine > (8670) 5 > (8670) 4 > (8670) 0 > (8670) -4.4935131072998 > (8670) 3.77449679374695 > (8670) 1 > (8670) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.7200 0.6200 0.0000 N 0 0 0 0 0 0 -2.7200 -0.3600 0.0000 C 0 0 0 0 0 0 -1.8800 -0.8400 0.0000 N 0 0 0 0 0 0 -1.0400 -0.3600 0.0000 C 0 0 0 0 0 0 -1.0400 0.6200 0.0000 C 0 0 0 0 0 0 -1.8800 1.1000 0.0000 C 0 0 0 0 0 0 -1.8800 2.0700 0.0000 O 0 0 0 0 0 0 0.6500 0.6200 0.0000 N 0 0 0 0 0 0 0.6500 -0.3600 0.0000 C 0 0 0 0 0 0 -0.2000 -0.8400 0.0000 N 0 0 0 0 0 0 1.4900 -0.8400 0.0000 N 0 0 0 0 0 0 2.3300 -0.3600 0.0000 C 0 0 0 0 0 0 3.1700 -0.8400 0.0000 C 0 0 0 0 0 0 3.1700 -1.8100 0.0000 C 0 0 0 0 0 0 2.3300 -2.3000 0.0000 C 0 0 0 0 0 0 1.4900 -1.8100 0.0000 C 0 0 0 0 0 0 1.1300 1.4600 0.0000 C 0 0 0 0 0 0 2.1000 1.4600 0.0000 C 0 0 0 0 0 0 2.5900 2.3000 0.0000 C 0 0 0 0 0 0 3.5600 2.3000 0.0000 N 0 0 0 0 0 0 -1.8800 -1.8100 0.0000 C 0 0 0 0 0 0 -3.5600 -0.8400 0.0000 O 0 0 0 0 0 0 -3.5600 1.1000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 1 0 2 22 2 0 3 4 1 0 3 21 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 1 0 19 20 3 0 M END > (8671) R868817 > (8671) C15H20N6O2 > (8671) 316.363037109375 > (8671) > (8671) 109 > (8671) G > (8671) 5 > (8671) MyriaScreenII > (8671) http://myriascreen.com/ > (8671) n1(c(n(c2c(c1=O)n(c(n2)N1CCCCC1)CCC#N)C)=O)C > (8671) 3-(1,3-dimethyl-2,6-dioxo-8-piperidyl-1,3,7-trihydropurin-7-yl)propanenitrile > (8671) 8 > (8671) 4 > (8671) 2 > (8671) -3.67138338088989 > (8671) 0.586100041866302 > (8671) 2 > (8671) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.9700 -0.4700 0.0000 N 0 0 0 0 0 0 -2.9700 -1.4400 0.0000 C 0 0 0 0 0 0 -2.1200 -1.9300 0.0000 N 0 0 0 0 0 0 -1.2800 -1.4400 0.0000 C 0 0 0 0 0 0 -1.2800 -0.4700 0.0000 C 0 0 0 0 0 0 -2.1200 0.0200 0.0000 C 0 0 0 0 0 0 -2.1200 0.9900 0.0000 O 0 0 0 0 0 0 0.4000 -0.4700 0.0000 N 0 0 0 0 0 0 0.4000 -1.4400 0.0000 C 0 0 0 0 0 0 -0.4400 -1.9300 0.0000 N 0 0 0 0 0 0 1.2500 -1.9300 0.0000 N 0 0 0 0 0 0 2.0900 -1.4400 0.0000 C 0 0 0 0 0 0 2.9300 -1.9300 0.0000 C 0 0 0 0 0 0 3.7700 -1.4400 0.0000 C 0 0 0 0 0 0 0.8900 0.3700 0.0000 C 0 0 0 0 0 0 1.8600 0.3700 0.0000 C 0 0 0 0 0 0 2.3500 1.2200 0.0000 C 0 0 0 0 0 0 3.3200 1.2200 0.0000 C 0 0 0 0 0 0 3.8100 2.0600 0.0000 C 0 0 0 0 0 0 3.3200 2.9000 0.0000 C 0 0 0 0 0 0 2.3500 2.9000 0.0000 C 0 0 0 0 0 0 1.8600 2.0600 0.0000 C 0 0 0 0 0 0 -2.1200 -2.9000 0.0000 C 0 0 0 0 0 0 -3.8100 -1.9300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 23 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (8672) R868825 > (8672) C17H21N5O2 > (8672) 327.38623046875 > (8672) > (8672) 109 > (8672) H > (8672) 5 > (8672) MyriaScreenII > (8672) http://myriascreen.com/ > (8672) [nH]1c(n(c2c(c1=O)n(c(n2)NCCC)CCc1ccccc1)C)=O > (8672) 3-methyl-7-(2-phenylethyl)-8-(propylamino)-1,3,7-trihydropurine-2,6-dione > (8672) 7 > (8672) 4 > (8672) 4 > (8672) -4.10067558288574 > (8672) 2.23750472068787 > (8672) 2 > (8672) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.4400 0.6000 0.0000 N 0 0 0 0 0 0 -2.4400 -0.3400 0.0000 C 0 0 0 0 0 0 -1.6300 -0.8100 0.0000 N 0 0 0 0 0 0 -0.8100 -0.3400 0.0000 C 0 0 0 0 0 0 -0.8100 0.6000 0.0000 C 0 0 0 0 0 0 -1.6300 1.0700 0.0000 C 0 0 0 0 0 0 -1.6300 2.0100 0.0000 O 0 0 0 0 0 0 0.8100 0.6000 0.0000 N 0 0 0 0 0 0 0.8100 -0.3400 0.0000 C 0 0 0 0 0 0 0.0000 -0.8100 0.0000 N 0 0 0 0 0 0 1.6300 -0.8100 0.0000 N 0 0 0 0 0 0 2.4400 -0.3400 0.0000 C 0 0 0 0 0 0 3.2600 -0.8100 0.0000 C 0 0 0 0 0 0 2.4400 -2.2200 0.0000 C 0 0 0 0 0 0 1.6300 -1.7500 0.0000 C 0 0 0 0 0 0 1.2800 1.4100 0.0000 C 0 0 0 0 0 0 2.2200 1.4100 0.0000 C 0 0 0 0 0 0 2.6900 2.2200 0.0000 C 0 0 0 0 0 0 2.6900 0.6000 0.0000 C 0 0 0 0 0 0 -1.6300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.2600 -0.8100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 17 19 1 0 M END > (8673) R868892 > (8673) C14H21N5O2 > (8673) 291.353240966797 > (8673) > (8673) 109 > (8673) A > (8673) 6 > (8673) MyriaScreenII > (8673) http://myriascreen.com/ > (8673) [nH]1c(n(c2c(c1=O)n(c(n2)N1CCCC1)CC(C)C)C)=O > (8673) 3-methyl-7-(2-methylpropyl)-8-pyrrolidinyl-1,3,7-trihydropurine-2,6-dione > (8673) 7 > (8673) 4 > (8673) 2 > (8673) -3.8189697265625 > (8673) 1.68391716480255 > (8673) 2 > (8673) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.2300 1.3400 0.0000 N 0 0 0 0 0 0 -2.2300 0.3700 0.0000 C 0 0 0 0 0 0 -1.3900 -0.1100 0.0000 N 0 0 0 0 0 0 -0.5500 0.3700 0.0000 C 0 0 0 0 0 0 -0.5500 1.3400 0.0000 C 0 0 0 0 0 0 -1.3900 1.8300 0.0000 C 0 0 0 0 0 0 -1.3900 2.8000 0.0000 O 0 0 0 0 0 0 1.1300 1.3400 0.0000 N 0 0 0 0 0 0 1.1300 0.3700 0.0000 C 0 0 0 0 0 0 0.2900 -0.1100 0.0000 N 0 0 0 0 0 0 1.9700 -0.1100 0.0000 N 0 0 0 0 0 0 1.9700 -1.0800 0.0000 C 0 0 0 0 0 0 2.8100 -1.5700 0.0000 C 0 0 0 0 0 0 2.8100 -2.5400 0.0000 C 0 0 0 0 0 0 1.9700 -3.0300 0.0000 C 0 0 0 0 0 0 1.1300 -2.5400 0.0000 C 0 0 0 0 0 0 1.1300 -1.5700 0.0000 C 0 0 0 0 0 0 1.6200 2.1900 0.0000 C 0 0 0 0 0 0 2.5900 2.1900 0.0000 C 0 0 0 0 0 0 3.0800 3.0300 0.0000 C 0 0 0 0 0 0 3.0800 1.3400 0.0000 C 0 0 0 0 0 0 -1.3900 -1.0800 0.0000 C 0 0 0 0 0 0 -3.0800 -0.1100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 18 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 19 20 1 0 19 21 1 0 M END > (8674) R868906 > (8674) C16H25N5O2 > (8674) 319.407012939453 > (8674) > (8674) 109 > (8674) B > (8674) 6 > (8674) MyriaScreenII > (8674) http://myriascreen.com/ > (8674) [nH]1c(n(c2c(c1=O)n(c(n2)NC1CCCCC1)CC(C)C)C)=O > (8674) 8-(cyclohexylamino)-3-methyl-7-(2-methylpropyl)-1,3,7-trihydropurine-2,6-dione > (8674) 7 > (8674) 4 > (8674) 3 > (8674) -4.16216421127319 > (8674) 2.60633754730225 > (8674) 2 > (8674) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.0800 0.4800 0.0000 N 0 0 0 0 0 0 -2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.9600 0.0000 C 0 0 0 0 0 0 -1.2500 1.9200 0.0000 O 0 0 0 0 0 0 1.2500 0.4800 0.0000 N 0 0 0 0 0 0 1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 2.0800 -0.9600 0.0000 N 0 0 0 0 0 0 2.9100 -0.4800 0.0000 C 0 0 0 0 0 0 1.7300 1.3100 0.0000 C 0 0 0 0 0 0 2.6900 1.3100 0.0000 C 0 0 0 0 0 0 -1.2500 -1.9200 0.0000 C 0 0 0 0 0 0 -2.9100 -0.9600 0.0000 O 0 0 0 0 0 0 -2.9100 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 3 15 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 13 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 M END > (8675) R868922 > (8675) C10H15N5O2 > (8675) 237.261596679688 > (8675) > (8675) 109 > (8675) C > (8675) 6 > (8675) MyriaScreenII > (8675) http://myriascreen.com/ > (8675) n1(c(n(c2c(c1=O)n(c(n2)NC)CC)C)=O)C > (8675) 7-ethyl-1,3-dimethyl-8-(methylamino)-1,3,7-trihydropurine-2,6-dione > (8675) 7 > (8675) 4 > (8675) 1 > (8675) -2.98550534248352 > (8675) -6.74747675657272E-02 > (8675) 2 > (8675) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.5000 0.4800 0.0000 N 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 N 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 1.9300 0.0000 O 0 0 0 0 0 0 0.8300 0.4800 0.0000 N 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 N 0 0 0 0 0 0 1.6700 -0.9600 0.0000 N 0 0 0 0 0 0 2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 3.3400 -0.9600 0.0000 C 0 0 0 0 0 0 1.3200 1.3200 0.0000 C 0 0 0 0 0 0 2.2800 1.3200 0.0000 C 0 0 0 0 0 0 -1.6700 -1.9300 0.0000 C 0 0 0 0 0 0 -3.3400 -0.9600 0.0000 O 0 0 0 0 0 0 -3.3400 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 3 16 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 M END > (8676) R868949 > (8676) C11H17N5O2 > (8676) 251.288482666016 > (8676) > (8676) 109 > (8676) D > (8676) 6 > (8676) MyriaScreenII > (8676) http://myriascreen.com/ > (8676) n1(c(n(c2c(c1=O)n(c(n2)NCC)CC)C)=O)C > (8676) 7-ethyl-8-(ethylamino)-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione > (8676) 7 > (8676) 4 > (8676) 2 > (8676) -3.21626877784729 > (8676) 0.429363340139389 > (8676) 2 > (8676) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.4400 0.7000 0.0000 N 0 0 0 0 0 0 -2.4400 -0.2300 0.0000 C 0 0 0 0 0 0 -1.6200 -0.7000 0.0000 N 0 0 0 0 0 0 -0.8100 -0.2300 0.0000 C 0 0 0 0 0 0 -0.8100 0.7000 0.0000 C 0 0 0 0 0 0 -1.6200 1.1700 0.0000 C 0 0 0 0 0 0 -1.6200 2.1100 0.0000 O 0 0 0 0 0 0 0.8100 0.7000 0.0000 N 0 0 0 0 0 0 0.8100 -0.2300 0.0000 C 0 0 0 0 0 0 0.0000 -0.7000 0.0000 N 0 0 0 0 0 0 1.6200 -0.7000 0.0000 N 0 0 0 0 0 0 2.4400 -0.2300 0.0000 C 0 0 0 0 0 0 3.2500 -0.7000 0.0000 C 0 0 0 0 0 0 2.4400 -2.1100 0.0000 C 0 0 0 0 0 0 1.6200 -1.6400 0.0000 C 0 0 0 0 0 0 1.2800 1.5200 0.0000 C 0 0 0 0 0 0 2.2200 1.5200 0.0000 C 0 0 0 0 0 0 -1.6200 -1.6400 0.0000 C 0 0 0 0 0 0 -3.2500 -0.7000 0.0000 O 0 0 0 0 0 0 -3.2500 1.1700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 20 1 0 2 3 1 0 2 19 2 0 3 4 1 0 3 18 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 16 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 15 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 M END > (8677) R869015 > (8677) C13H19N5O2 > (8677) 277.326354980469 > (8677) > (8677) 109 > (8677) E > (8677) 6 > (8677) MyriaScreenII > (8677) http://myriascreen.com/ > (8677) n1(c(n(c2c(c1=O)n(c(n2)N1CCCC1)CC)C)=O)C > (8677) 7-ethyl-1,3-dimethyl-8-pyrrolidinyl-1,3,7-trihydropurine-2,6-dione > (8677) 7 > (8677) 4 > (8677) 1 > (8677) -3.69966411590576 > (8677) 1.285604596138 > (8677) 2 > (8677) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.7900 0.4900 0.0000 N 0 0 0 0 0 0 -3.7900 -0.4900 0.0000 C 0 0 0 0 0 0 -2.9500 -0.9700 0.0000 N 0 0 0 0 0 0 -2.1100 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1100 0.4900 0.0000 C 0 0 0 0 0 0 -2.9500 0.9700 0.0000 C 0 0 0 0 0 0 -2.9500 1.9500 0.0000 O 0 0 0 0 0 0 -0.4200 0.4900 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 N 0 0 0 0 0 0 0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 1.2600 -0.4900 0.0000 C 0 0 0 0 0 0 2.1100 -0.9700 0.0000 C 0 0 0 0 0 0 2.9500 -0.4900 0.0000 C 0 0 0 0 0 0 3.7900 -0.9700 0.0000 C 0 0 0 0 0 0 4.6300 -0.4900 0.0000 C 0 0 0 0 0 0 4.6300 0.4900 0.0000 C 0 0 0 0 0 0 3.7900 0.9700 0.0000 C 0 0 0 0 0 0 2.9500 0.4900 0.0000 C 0 0 0 0 0 0 0.0700 1.3300 0.0000 C 0 0 0 0 0 0 1.0400 1.3300 0.0000 C 0 0 0 0 0 0 -2.9500 -1.9500 0.0000 C 0 0 0 0 0 0 -4.6300 -0.9700 0.0000 O 0 0 0 0 0 0 -4.6300 0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 20 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 1 0 M END > (8678) R869104 > (8678) C17H21N5O2 > (8678) 327.38623046875 > (8678) > (8678) 109 > (8678) F > (8678) 6 > (8678) MyriaScreenII > (8678) http://myriascreen.com/ > (8678) n1(c(n(c2c(c1=O)n(c(n2)NCCc1ccccc1)CC)C)=O)C > (8678) 7-ethyl-1,3-dimethyl-8-[(2-phenylethyl)amino]-1,3,7-trihydropurine-2,6-dione > (8678) 7 > (8678) 4 > (8678) 3 > (8678) -4.21249532699585 > (8678) 2.33639216423035 > (8678) 2 > (8678) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.2800 0.6000 0.0000 N 0 0 0 0 0 0 -3.2800 -0.3500 0.0000 C 0 0 0 0 0 0 -2.4600 -0.8200 0.0000 N 0 0 0 0 0 0 -1.6400 -0.3500 0.0000 C 0 0 0 0 0 0 -1.6400 0.6000 0.0000 C 0 0 0 0 0 0 -2.4600 1.0700 0.0000 C 0 0 0 0 0 0 -2.4600 2.0200 0.0000 O 0 0 0 0 0 0 0.0000 0.6000 0.0000 N 0 0 0 0 0 0 0.0000 -0.3500 0.0000 C 0 0 0 0 0 0 -0.8200 -0.8200 0.0000 N 0 0 0 0 0 0 0.8200 -0.8200 0.0000 N 0 0 0 0 0 0 1.6400 -0.3500 0.0000 C 0 0 0 0 0 0 2.4600 -0.8200 0.0000 C 0 0 0 0 0 0 2.4600 -1.7700 0.0000 O 0 0 0 0 0 0 3.2800 -2.2400 0.0000 C 0 0 0 0 0 0 4.1000 -1.7700 0.0000 C 0 0 0 0 0 0 3.2800 -0.3500 0.0000 C 0 0 0 0 0 0 0.4700 1.4200 0.0000 C 0 0 0 0 0 0 1.4200 1.4200 0.0000 C 0 0 0 0 0 0 1.8900 2.2400 0.0000 C 0 0 0 0 0 0 2.8400 2.2400 0.0000 O 0 0 0 0 0 0 1.8900 0.6000 0.0000 O 0 0 0 0 0 0 -2.4600 -1.7700 0.0000 C 0 0 0 0 0 0 -4.1000 -0.8200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 23 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 18 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 19 20 1 0 19 22 1 0 20 21 1 0 M END > (8679) R869171 > (8679) C14H17N5O5 > (8679) 335.319671630859 > (8679) > (8679) 109 > (8679) G > (8679) 6 > (8679) MyriaScreenII > (8679) http://myriascreen.com/ > (8679) [nH]1c(n(c2c(c1=O)n(c(n2)NCc1occc1)CC(CO)O)C)=O > (8679) 7-(2,3-dihydroxypropyl)-8-[(2-furylmethyl)amino]-3-methyl-1,3,7-trihydropurine -2,6-dione > (8679) 10 > (8679) 4 > (8679) 7 > (8679) -2.65167617797852 > (8679) -1.78133225440979 > (8679) 5 > (8679) 4 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -2.9400 0.7300 0.0000 N 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.7300 0.0000 N 0 0 0 0 0 0 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 0.7300 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 2.1800 0.0000 O 0 0 0 0 0 0 0.4200 0.7300 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.7300 0.0000 N 0 0 0 0 0 0 1.2600 -0.7300 0.0000 N 0 0 0 0 0 0 1.2600 -1.7000 0.0000 C 0 0 0 0 0 0 2.1000 -2.1800 0.0000 C 0 0 0 0 0 0 2.9400 -1.7000 0.0000 N 0 0 0 0 0 0 3.7800 -2.1800 0.0000 C 0 0 0 0 0 0 2.9400 -0.7300 0.0000 C 0 0 0 0 0 0 1.2600 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 0.7300 0.0000 C 0 0 0 0 0 0 2.9400 1.2100 0.0000 C 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -1.7000 0.0000 C 0 0 0 0 0 0 -3.7800 -0.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 22 2 0 3 4 1 0 3 21 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 17 18 1 0 18 19 1 0 18 20 1 0 M END > (8680) R869309 > (8680) C14H24N6O2 > (8680) 308.3837890625 > (8680) > (8680) 109 > (8680) H > (8680) 6 > (8680) MyriaScreenII > (8680) http://myriascreen.com/ > (8680) [nH]1c(n(c2c(c1=O)n(c(n2)NCCN(C)C)CC(C)C)C)=O > (8680) 8-{[2-(dimethylamino)ethyl]amino}-3-methyl-7-(2-methylpropyl)-1,3,7-trihydropu rine-2,6-dione > (8680) 8 > (8680) 4 > (8680) 4 > (8680) -3.40928602218628 > (8680) 0.24493296444416 > (8680) 2 > (8680) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 2.2000 -2.6100 0.0000 C 0 0 0 0 0 0 2.2000 -3.6400 0.0000 C 0 0 0 0 0 0 1.3100 -4.1500 0.0000 C 0 0 0 0 0 0 1.3100 -5.1800 0.0000 C 0 0 0 0 0 0 2.2000 -5.7000 0.0000 C 0 0 0 0 0 0 3.1000 -5.1800 0.0000 C 0 0 0 0 0 0 3.1000 -4.1500 0.0000 C 0 0 0 0 0 0 1.3100 -2.0900 0.0000 N 0 0 0 0 0 0 1.3100 -1.0600 0.0000 C 0 0 0 0 0 0 0.4200 -0.5400 0.0000 C 0 0 0 0 0 0 -0.4800 -1.0600 0.0000 N 0 0 0 0 0 0 -1.3700 -0.5400 0.0000 C 0 0 0 0 0 0 -1.3700 0.4900 0.0000 C 0 0 0 0 0 0 -2.2600 1.0000 0.0000 N 0 0 0 0 0 0 -2.2600 2.0300 0.0000 C 0 0 0 0 0 0 -1.4300 2.6400 0.0000 C 0 0 0 0 0 0 -0.5300 2.1200 0.0000 C 0 0 0 0 0 0 0.5000 2.1200 0.0000 N 0 0 0 0 0 0 -1.7500 3.6200 0.0000 C 0 0 0 0 0 0 -1.4300 4.3400 0.0000 C 0 0 0 0 0 0 -1.4700 5.2500 0.0000 C 0 0 0 0 0 0 -2.2600 5.7000 0.0000 C 0 0 0 0 0 0 -3.0300 5.2500 0.0000 C 0 0 0 0 0 0 -3.0700 4.3400 0.0000 C 0 0 0 0 0 0 -2.7800 3.6200 0.0000 C 0 0 0 0 0 0 -3.1000 2.6400 0.0000 S 0 0 0 0 0 0 -0.4800 1.0000 0.0000 O 0 0 0 0 0 0 -0.4800 -2.0900 0.0000 C 0 0 0 0 0 0 0.4200 -2.6100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 8 29 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 28 1 0 12 13 1 0 13 14 1 0 13 27 2 0 14 15 1 0 15 16 2 0 15 26 1 0 16 17 1 0 16 19 1 0 17 18 3 0 19 20 1 0 19 25 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 28 29 1 0 M END > (8681) ST086372 > (8681) C23H28N4OS > (8681) 408.567687988281 > (8681) > (8681) 109 > (8681) A > (8681) 7 > (8681) MyriaScreenII > (8681) http://myriascreen.com/ > (8681) C(N1CCN(CC1)CC(Nc1c(c2c(s1)CCCCC2)C#N)=O)c1ccccc1 > (8681) N-(3-cyano(4,5,6,7,8-pentahydrocyclohepta[2,1-d]thiophen-2-yl))-2-[4-benzylpip erazinyl]acetamide > (8681) 5 > (8681) 4 > (8681) 1 > (8681) -5.01346349716187 > (8681) 3.60268497467041 > (8681) 1 > (8681) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 N 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 Cl 0 0 0 0 0 0 -3.9000 1.0000 0.0000 Cl 0 0 0 0 0 0 0.4300 0.5000 0.0000 O 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 1 0 2 3 1 0 3 4 1 0 3 16 1 0 4 5 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 11 13 1 0 16 17 1 0 17 18 1 0 M END > (8682) ST086387 > (8682) C12H14Cl2N2O2 > (8682) 289.160827636719 > (8682) > (8682) 109 > (8682) B > (8682) 7 > (8682) MyriaScreenII > (8682) http://myriascreen.com/ > (8682) C1OCCN(C1)CC(Nc1cc(c(cc1)Cl)Cl)=O > (8682) N-(3,4-dichlorophenyl)-2-morpholin-4-ylacetamide > (8682) 4 > (8682) 4 > (8682) 1 > (8682) -3.52999591827393 > (8682) 1.44155073165894 > (8682) 2 > (8682) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -2.1000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.2300 -2.5000 0.0000 N 0 0 0 0 0 0 -0.3700 -2.0000 0.0000 C 0 0 0 0 0 0 0.5000 -2.5000 0.0000 C 0 0 0 0 0 0 0.5000 -3.5000 0.0000 N 0 0 0 0 0 0 -0.3700 -4.0000 0.0000 C 0 0 0 0 0 0 -1.2300 -3.5000 0.0000 C 0 0 0 0 0 0 1.3700 -4.0000 0.0000 C 0 0 0 0 0 0 2.2300 -3.5000 0.0000 C 0 0 0 0 0 0 3.1000 -4.0000 0.0000 C 0 0 0 0 0 0 3.1000 -5.0000 0.0000 C 0 0 0 0 0 0 2.2300 -5.5000 0.0000 C 0 0 0 0 0 0 1.3700 -5.0000 0.0000 C 0 0 0 0 0 0 3.9600 -5.5000 0.0000 F 0 0 0 0 0 0 -1.2300 -0.5000 0.0000 O 0 0 0 0 0 0 -2.9600 -0.5000 0.0000 N 0 0 0 0 0 0 -2.9600 0.5000 0.0000 C 0 0 0 0 0 0 -3.7700 1.0900 0.0000 S 0 0 0 0 0 0 -3.4600 2.0400 0.0000 C 0 0 0 0 0 0 -3.9600 2.9000 0.0000 C 0 0 0 0 0 0 -3.4600 3.7700 0.0000 C 0 0 0 0 0 0 -2.4600 3.7700 0.0000 C 0 0 0 0 0 0 -1.9600 2.9000 0.0000 C 0 0 0 0 0 0 -2.4600 2.0400 0.0000 C 0 0 0 0 0 0 -2.1600 1.0900 0.0000 N 0 0 0 0 0 0 -3.9600 4.6400 0.0000 O 0 0 0 0 0 0 -3.4600 5.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 17 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 9 1 0 7 8 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 17 18 1 0 18 19 1 0 18 26 2 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 22 27 1 0 23 24 2 0 24 25 1 0 25 26 1 0 27 28 1 0 M END > (8683) ST086417 > (8683) C20H21FN4O2S > (8683) 400.476898193359 > (8683) > (8683) 109 > (8683) C > (8683) 7 > (8683) MyriaScreenII > (8683) http://myriascreen.com/ > (8683) C(Nc1nc2c(s1)cc(cc2)OC)(CN1CCN(CC1)c1ccc(cc1)F)=O > (8683) 2-[4-(4-fluorophenyl)piperazinyl]-N-(6-methoxybenzothiazol-2-yl)acetamide > (8683) 6 > (8683) 4 > (8683) 2 > (8683) -4.68131256103516 > (8683) 2.89500951766968 > (8683) 2 > (8683) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -2.1000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.2300 -2.5000 0.0000 N 0 0 0 0 0 0 -0.3700 -2.0000 0.0000 C 0 0 0 0 0 0 0.5000 -2.5000 0.0000 C 0 0 0 0 0 0 0.5000 -3.5000 0.0000 N 0 0 0 0 0 0 -0.3700 -4.0000 0.0000 C 0 0 0 0 0 0 -1.2300 -3.5000 0.0000 C 0 0 0 0 0 0 1.3700 -4.0000 0.0000 C 0 0 0 0 0 0 2.2300 -3.5000 0.0000 C 0 0 0 0 0 0 3.1000 -4.0000 0.0000 C 0 0 0 0 0 0 3.1000 -5.0000 0.0000 C 0 0 0 0 0 0 2.2300 -5.5000 0.0000 C 0 0 0 0 0 0 1.3700 -5.0000 0.0000 C 0 0 0 0 0 0 3.9600 -3.5000 0.0000 Cl 0 0 0 0 0 0 -1.2300 -0.5000 0.0000 O 0 0 0 0 0 0 -2.9600 -0.5000 0.0000 N 0 0 0 0 0 0 -2.9600 0.5000 0.0000 C 0 0 0 0 0 0 -3.7700 1.0900 0.0000 S 0 0 0 0 0 0 -3.4600 2.0400 0.0000 C 0 0 0 0 0 0 -3.9600 2.9000 0.0000 C 0 0 0 0 0 0 -3.4600 3.7700 0.0000 C 0 0 0 0 0 0 -2.4600 3.7700 0.0000 C 0 0 0 0 0 0 -1.9600 2.9000 0.0000 C 0 0 0 0 0 0 -2.4600 2.0400 0.0000 C 0 0 0 0 0 0 -2.1600 1.0900 0.0000 N 0 0 0 0 0 0 -3.9600 4.6400 0.0000 O 0 0 0 0 0 0 -3.4600 5.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 17 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 9 1 0 7 8 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 17 18 1 0 18 19 1 0 18 26 2 0 19 20 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 22 27 1 0 23 24 2 0 24 25 1 0 25 26 1 0 27 28 1 0 M END > (8684) ST086421 > (8684) C20H21ClN4O2S > (8684) 416.931213378906 > (8684) > (8684) 109 > (8684) D > (8684) 7 > (8684) MyriaScreenII > (8684) http://myriascreen.com/ > (8684) C(Nc1nc2c(s1)cc(cc2)OC)(CN1CCN(CC1)c1cccc(c1)Cl)=O > (8684) 2-[4-(3-chlorophenyl)piperazinyl]-N-(6-methoxybenzothiazol-2-yl)acetamide > (8684) 6 > (8684) 4 > (8684) 2 > (8684) -4.89956617355347 > (8684) 3.39413380622864 > (8684) 2 > (8684) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -4.5000 -2.1700 0.0000 C 0 0 0 0 0 0 -3.5000 -2.1700 0.0000 O 0 0 0 0 0 0 -3.0000 -1.3000 0.0000 C 0 0 0 0 0 0 -2.0000 -1.3000 0.0000 C 0 0 0 0 0 0 -1.5000 -0.4300 0.0000 C 0 0 0 0 0 0 -0.5000 -0.4300 0.0000 C 0 0 0 0 0 0 0.0000 -1.3000 0.0000 C 0 0 0 0 0 0 -0.5000 -2.1700 0.0000 C 0 0 0 0 0 0 -1.5000 -2.1700 0.0000 C 0 0 0 0 0 0 1.0000 -1.3000 0.0000 N 0 0 0 0 0 0 1.5000 -0.4300 0.0000 C 0 0 0 0 0 0 2.5000 -0.4300 0.0000 C 0 0 0 0 0 0 3.0000 0.4300 0.0000 N 0 0 0 0 0 0 4.0000 0.4300 0.0000 C 0 0 0 0 0 0 4.5000 1.3000 0.0000 C 0 0 0 0 0 0 4.0000 2.1700 0.0000 O 0 0 0 0 0 0 3.0000 2.1700 0.0000 C 0 0 0 0 0 0 2.5000 1.3000 0.0000 C 0 0 0 0 0 0 1.0000 0.4300 0.0000 O 0 0 0 0 0 0 -3.5000 -0.4300 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 20 2 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 19 2 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (8685) ST086440 > (8685) C14H18N2O4 > (8685) 278.308013916016 > (8685) > (8685) 109 > (8685) E > (8685) 7 > (8685) MyriaScreenII > (8685) http://myriascreen.com/ > (8685) COC(=O)c1ccc(cc1)NC(CN1CCOCC1)=O > (8685) methyl 4-(2-morpholin-4-ylacetylamino)benzoate > (8685) 6 > (8685) 4 > (8685) 2 > (8685) -3.32036781311035 > (8685) 0.561026811599731 > (8685) 4 > (8685) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.0600 -0.5000 0.0000 C 0 0 0 0 0 0 -0.1900 -1.0000 0.0000 C 0 0 0 0 0 0 0.6800 -0.5000 0.0000 N 0 0 0 0 0 0 1.5400 -1.0000 0.0000 C 0 0 0 0 0 0 2.4100 -0.5000 0.0000 C 0 0 0 0 0 0 2.4100 0.5000 0.0000 N 0 0 0 0 0 0 1.5400 1.0000 0.0000 C 0 0 0 0 0 0 0.6800 0.5000 0.0000 C 0 0 0 0 0 0 3.2700 1.0000 0.0000 C 0 0 0 0 0 0 4.1400 0.5000 0.0000 C 0 0 0 0 0 0 4.1400 -0.5000 0.0000 C 0 0 0 0 0 0 5.0100 -1.0000 0.0000 C 0 0 0 0 0 0 5.8700 -0.5000 0.0000 C 0 0 0 0 0 0 5.8700 0.5000 0.0000 C 0 0 0 0 0 0 5.0100 1.0000 0.0000 C 0 0 0 0 0 0 -1.9200 -1.0000 0.0000 N 0 0 0 0 0 0 -2.7900 -0.5000 0.0000 C 0 0 0 0 0 0 -3.7000 -0.9100 0.0000 S 0 0 0 0 0 0 -4.3700 -0.1600 0.0000 C 0 0 0 0 0 0 -5.3700 -0.1600 0.0000 C 0 0 0 0 0 0 -5.8700 0.7000 0.0000 C 0 0 0 0 0 0 -3.8700 0.7000 0.0000 N 0 0 0 0 0 0 -2.8900 0.4900 0.0000 N 0 0 0 0 0 0 -1.0600 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 24 2 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 9 1 0 7 8 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 17 18 1 0 17 23 2 0 18 19 1 0 19 20 1 0 19 22 2 0 20 21 1 0 22 23 1 0 M END > (8686) ST086464 > (8686) C17H23N5OS > (8686) 345.468719482422 > (8686) > (8686) 109 > (8686) F > (8686) 7 > (8686) MyriaScreenII > (8686) http://myriascreen.com/ > (8686) C(Nc1nnc(s1)CC)(CN1CCN(CC1)Cc1ccccc1)=O > (8686) N-(5-ethyl(1,3,4-thiadiazol-2-yl))-2-[4-benzylpiperazinyl]acetamide > (8686) 6 > (8686) 4 > (8686) 2 > (8686) -3.89673066139221 > (8686) 1.040447473526 > (8686) 1 > (8686) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.2300 -1.3200 0.0000 C 0 0 0 0 0 0 -1.2300 -2.3200 0.0000 C 0 0 0 0 0 0 -0.3700 -2.8200 0.0000 N 0 0 0 0 0 0 0.5000 -2.3200 0.0000 C 0 0 0 0 0 0 1.3700 -2.8200 0.0000 C 0 0 0 0 0 0 2.2300 -2.3200 0.0000 C 0 0 0 0 0 0 3.1000 -2.8200 0.0000 C 0 0 0 0 0 0 3.1000 -3.8200 0.0000 C 0 0 0 0 0 0 2.2300 -4.3200 0.0000 C 0 0 0 0 0 0 1.3700 -3.8200 0.0000 C 0 0 0 0 0 0 0.5000 -4.3200 0.0000 C 0 0 0 0 0 0 -0.3700 -3.8200 0.0000 C 0 0 0 0 0 0 -0.3700 -0.8200 0.0000 O 0 0 0 0 0 0 -2.1000 -0.8200 0.0000 N 0 0 0 0 0 0 -2.1000 0.1800 0.0000 C 0 0 0 0 0 0 -2.9100 0.7700 0.0000 S 0 0 0 0 0 0 -2.6000 1.7200 0.0000 C 0 0 0 0 0 0 -3.1000 2.5900 0.0000 C 0 0 0 0 0 0 -2.6000 3.4500 0.0000 C 0 0 0 0 0 0 -1.6000 3.4500 0.0000 C 0 0 0 0 0 0 -1.1000 2.5900 0.0000 C 0 0 0 0 0 0 -1.6000 1.7200 0.0000 C 0 0 0 0 0 0 -1.2900 0.7700 0.0000 N 0 0 0 0 0 0 -3.1000 4.3200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 1 0 3 4 1 0 3 12 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 14 15 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 19 24 1 0 20 21 2 0 21 22 1 0 22 23 1 0 M END > (8687) ST086480 > (8687) C19H19N3OS > (8687) 337.445465087891 > (8687) > (8687) 109 > (8687) G > (8687) 7 > (8687) MyriaScreenII > (8687) http://myriascreen.com/ > (8687) C(Nc1nc2c(s1)cc(cc2)C)(CN1Cc2c(CC1)cccc2)=O > (8687) N-(6-methylbenzothiazol-2-yl)-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetamide > (8687) 4 > (8687) 4 > (8687) 2 > (8687) -4.7034969329834 > (8687) 3.681964635849 > (8687) 1 > (8687) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.0900 1.1700 0.0000 N 0 0 0 0 0 0 0.9500 0.6800 0.0000 C 0 0 0 0 0 0 0.9500 -0.3200 0.0000 C 0 0 0 0 0 0 0.0900 -0.8200 0.0000 C 0 0 0 0 0 0 -0.7600 -0.3200 0.0000 C 0 0 0 0 0 0 -0.7600 0.6800 0.0000 C 0 0 0 0 0 0 -1.6100 1.1700 0.0000 C 0 0 0 0 0 0 -2.4600 0.6800 0.0000 C 0 0 0 0 0 0 -2.4600 -0.3200 0.0000 C 0 0 0 0 0 0 -1.6100 -0.8200 0.0000 C 0 0 0 0 0 0 0.0900 -1.7400 0.0000 O 0 0 0 0 0 0 1.1300 -2.3400 0.0000 C 0 0 0 0 0 0 1.6700 1.1000 0.0000 C 0 0 0 0 0 0 1.6700 2.3400 0.0000 O 0 0 0 0 0 0 2.4600 0.6400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 13 14 2 0 13 15 1 0 M END > (8688) ST086488 > (8688) C11H9NO3 > (8688) 203.197402954102 > (8688) > (8688) 109 > (8688) H > (8688) 7 > (8688) MyriaScreenII > (8688) http://myriascreen.com/ > (8688) n1c(cc(OC)c2c1cccc2)C(=O)O > (8688) 4-methoxyquinoline-2-carboxylic acid > (8688) 4 > (8688) 4 > (8688) 3 > (8688) -3.25762438774109 > (8688) 1.72049236297607 > (8688) 3 > (8688) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.0100 0.0000 C 0 0 0 0 0 0 0.8700 -0.5200 0.0000 C 0 0 0 0 0 0 1.7300 -0.0300 0.0000 C 0 0 0 0 0 0 1.7300 0.9800 0.0000 O 0 0 0 0 0 0 2.6000 -0.5200 0.0000 O 0 0 0 0 0 0 0.8700 -1.5300 0.0000 O 0 0 0 0 0 0 -0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0100 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -0.8600 1.4900 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8900 1.5300 0.0000 C 0 0 0 0 0 0 -2.6000 1.4900 0.0000 C 0 0 0 0 0 0 -0.8600 -1.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 11 2 0 2 3 1 0 2 6 2 0 3 4 2 0 3 5 1 0 7 8 2 0 7 14 1 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 1 0 M END > (8689) ST086503 > (8689) C11H12O3 > (8689) 192.214477539063 > (8689) > (8689) 109 > (8689) A > (8689) 8 > (8689) MyriaScreenII > (8689) http://myriascreen.com/ > (8689) c1(C(C(=O)O)=O)c(cc(cc1C)C)C > (8689) 2-oxo-2-(2,4,6-trimethylphenyl)acetic acid > (8689) 3 > (8689) 4 > (8689) 2 > (8689) -3.35271000862122 > (8689) 2.30664920806885 > (8689) 3 > (8689) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.0300 0.4300 0.0000 C 0 0 0 0 0 0 0.5400 1.3100 0.0000 O 0 0 0 0 0 0 0.0300 -0.2300 0.0000 C 0 0 0 0 0 0 0.0300 -1.1000 0.0000 C 0 0 0 0 0 0 0.9700 -1.6200 0.0000 O 0 0 0 0 0 0 1.9500 -1.1000 0.0000 N 0 0 0 0 0 0 1.9500 -0.2300 0.0000 C 0 0 0 0 0 0 2.2600 0.0900 0.0000 C 0 0 0 0 0 0 3.1300 -0.4000 0.0000 C 0 0 0 0 0 0 4.0000 0.0900 0.0000 C 0 0 0 0 0 0 4.0000 1.1000 0.0000 C 0 0 0 0 0 0 3.1300 1.6200 0.0000 C 0 0 0 0 0 0 2.2600 1.1000 0.0000 C 0 0 0 0 0 0 -0.9400 -0.4900 0.0000 C 0 0 0 0 0 0 -1.0300 0.9700 0.0000 N 0 0 0 0 0 0 -2.0200 0.4300 0.0000 C 0 0 0 0 0 0 -2.5400 1.3000 0.0000 C 0 0 0 0 0 0 -3.5100 1.3000 0.0000 C 0 0 0 0 0 0 -4.0000 0.4300 0.0000 C 0 0 0 0 0 0 -3.5100 -0.4300 0.0000 C 0 0 0 0 0 0 -2.5400 -0.4300 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 15 1 0 3 4 1 0 3 7 1 0 3 14 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (8690) ST086521 > (8690) C18H18N2O2 > (8690) 294.353210449219 > (8690) > (8690) 109 > (8690) B > (8690) 8 > (8690) MyriaScreenII > (8690) http://myriascreen.com/ > (8690) C(=O)(C1(CON=C1c1ccccc1)C)Nc1ccccc1C > (8690) N-(2-methylphenyl)(4-methyl-3-phenyl(4,5-dihydroisoxazol-4-yl))carboxamide > (8690) 4 > (8690) 4 > (8690) 1 > (8690) -4.86745023727417 > (8690) 5.30134677886963 > (8690) 2 > (8690) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.9400 -1.6300 0.0000 N 0 0 0 0 0 0 -1.9800 -1.3600 0.0000 C 0 0 0 0 0 0 -1.9600 -0.3600 0.0000 C 0 0 0 0 0 0 -2.8800 -0.0100 0.0000 C 0 0 0 0 0 0 -3.4900 -0.8100 0.0000 C 0 0 0 0 0 0 -4.4700 -0.6500 0.0000 C 0 0 0 0 0 0 -4.8700 0.2800 0.0000 C 0 0 0 0 0 0 -4.2300 1.0200 0.0000 C 0 0 0 0 0 0 -3.2500 0.8900 0.0000 C 0 0 0 0 0 0 -1.0800 0.2000 0.0000 C 0 0 0 0 0 0 -0.2100 -0.2800 0.0000 C 0 0 0 0 0 0 0.6400 0.2500 0.0000 N 0 0 0 0 0 0 1.5100 -0.2200 0.0000 C 0 0 0 0 0 0 2.3600 0.3300 0.0000 C 0 0 0 0 0 0 2.3000 1.3400 0.0000 C 0 0 0 0 0 0 3.1500 1.8900 0.0000 C 0 0 0 0 0 0 4.0500 1.4400 0.0000 C 0 0 0 0 0 0 4.1000 0.4100 0.0000 C 0 0 0 0 0 0 3.2500 -0.1200 0.0000 C 0 0 0 0 0 0 4.8700 2.0000 0.0000 C 0 0 0 0 0 0 1.5900 -1.2000 0.0000 O 0 0 0 0 0 0 -1.1900 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 22 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 21 2 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 M END > (8691) ST086527 > (8691) C19H20N2O > (8691) 292.380676269531 > (8691) > (8691) 109 > (8691) C > (8691) 8 > (8691) MyriaScreenII > (8691) http://myriascreen.com/ > (8691) [nH]1c(c(CCNC(c2ccc(cc2)C)=O)c2c1cccc2)C > (8691) N-[2-(2-methylindol-3-yl)ethyl](4-methylphenyl)carboxamide > (8691) 3 > (8691) 4 > (8691) 3 > (8691) -5.03686380386353 > (8691) 5.47047662734985 > (8691) 1 > (8691) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.5300 -2.1800 0.0000 N 0 0 0 0 0 0 -0.7400 -1.6000 0.0000 C 0 0 0 0 0 0 -1.0500 -0.6800 0.0000 C 0 0 0 0 0 0 -2.0500 -0.6800 0.0000 C 0 0 0 0 0 0 -2.3500 -1.6000 0.0000 C 0 0 0 0 0 0 -3.3200 -1.8300 0.0000 C 0 0 0 0 0 0 -3.9900 -1.0800 0.0000 C 0 0 0 0 0 0 -3.6900 -0.1600 0.0000 C 0 0 0 0 0 0 -2.7000 0.0700 0.0000 C 0 0 0 0 0 0 -4.3600 0.5900 0.0000 C 0 0 0 0 0 0 -0.4500 0.1300 0.0000 C 0 0 0 0 0 0 0.5500 0.0100 0.0000 C 0 0 0 0 0 0 0.9300 -0.9100 0.0000 N 0 0 0 0 0 0 1.9300 -1.0200 0.0000 C 0 0 0 0 0 0 2.5300 -0.2200 0.0000 C 0 0 0 0 0 0 3.5300 -0.3300 0.0000 C 0 0 0 0 0 0 4.1300 0.4800 0.0000 C 0 0 0 0 0 0 3.7300 1.3700 0.0000 C 0 0 0 0 0 0 2.7200 1.5200 0.0000 C 0 0 0 0 0 0 2.1300 0.7100 0.0000 C 0 0 0 0 0 0 4.3600 2.1800 0.0000 C 0 0 0 0 0 0 2.3200 -1.9500 0.0000 O 0 0 0 0 0 0 0.2200 -1.9200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 23 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 22 2 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 M END > (8692) ST086531 > (8692) C20H22N2O > (8692) 306.407562255859 > (8692) > (8692) 109 > (8692) D > (8692) 8 > (8692) MyriaScreenII > (8692) http://myriascreen.com/ > (8692) [nH]1c(c(CCNC(c2ccc(cc2)C)=O)c2c1ccc(C)c2)C > (8692) N-[2-(2,5-dimethylindol-3-yl)ethyl](4-methylphenyl)carboxamide > (8692) 3 > (8692) 4 > (8692) 3 > (8692) -5.25775146484375 > (8692) 5.93519306182861 > (8692) 1 > (8692) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 2.5300 -0.3400 0.0000 C 0 0 0 0 0 0 3.5300 -0.4600 0.0000 C 0 0 0 0 0 0 4.1300 0.3500 0.0000 C 0 0 0 0 0 0 3.7300 1.2500 0.0000 C 0 0 0 0 0 0 2.7200 1.3900 0.0000 C 0 0 0 0 0 0 2.1300 0.5800 0.0000 C 0 0 0 0 0 0 2.3400 2.3100 0.0000 F 0 0 0 0 0 0 4.3600 2.0600 0.0000 F 0 0 0 0 0 0 3.9300 -1.3700 0.0000 Cl 0 0 0 0 0 0 1.9300 -1.1500 0.0000 C 0 0 0 0 0 0 2.3200 -2.0700 0.0000 O 0 0 0 0 0 0 0.9300 -1.0300 0.0000 N 0 0 0 0 0 0 0.5500 -0.1100 0.0000 C 0 0 0 0 0 0 -0.4500 0.0000 0.0000 C 0 0 0 0 0 0 -1.0500 -0.8000 0.0000 C 0 0 0 0 0 0 -0.7400 -1.7300 0.0000 C 0 0 0 0 0 0 -1.5300 -2.3100 0.0000 N 0 0 0 0 0 0 -2.3600 -1.7300 0.0000 C 0 0 0 0 0 0 -2.0500 -0.8000 0.0000 C 0 0 0 0 0 0 -2.7000 -0.0500 0.0000 C 0 0 0 0 0 0 -3.6900 -0.2800 0.0000 C 0 0 0 0 0 0 -4.0000 -1.2100 0.0000 C 0 0 0 0 0 0 -3.3200 -1.9600 0.0000 C 0 0 0 0 0 0 -4.3600 0.4700 0.0000 C 0 0 0 0 0 0 0.2200 -2.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 16 25 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 M END > (8693) ST086532 > (8693) C19H17ClF2N2O > (8693) 362.806365966797 > (8693) > (8693) 109 > (8693) E > (8693) 8 > (8693) MyriaScreenII > (8693) http://myriascreen.com/ > (8693) c1(c(cc(c(c1)F)F)Cl)C(=O)NCCc1c([nH]c2c1cc(cc2)C)C > (8693) N-[2-(2,5-dimethylindol-3-yl)ethyl](2-chloro-4,5-difluorophenyl)carboxamide > (8693) 3 > (8693) 3 > (8693) 4 > (8693) -5.29005670547485 > (8693) 6.020103931427 > (8693) 1 > (8693) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.5500 -1.3000 0.0000 C 0 0 0 0 0 0 0.0500 -0.4300 0.0000 C 0 0 0 0 0 0 0.5500 0.4300 0.0000 C 0 0 0 0 0 0 1.5500 0.4300 0.0000 C 0 0 0 0 0 0 2.0500 -0.4300 0.0000 C 0 0 0 0 0 0 1.5500 -1.3000 0.0000 C 0 0 0 0 0 0 3.0500 -0.4300 0.0000 C 0 0 0 0 0 0 3.6400 -1.2400 0.0000 N 0 0 0 0 0 0 4.5900 -0.9300 0.0000 C 0 0 0 0 0 0 5.4500 -1.4300 0.0000 C 0 0 0 0 0 0 4.5900 0.0700 0.0000 O 0 0 0 0 0 0 3.6400 0.3800 0.0000 N 0 0 0 0 0 0 -0.9500 -0.4300 0.0000 N 0 0 0 0 0 0 -1.4500 -1.3000 0.0000 C 0 0 0 0 0 0 -2.4500 -1.3000 0.0000 C 0 0 0 0 0 0 -2.9500 -0.4300 0.0000 C 0 0 0 0 0 0 -2.4500 0.4300 0.0000 C 0 0 0 0 0 0 -2.9500 1.3000 0.0000 C 0 0 0 0 0 0 -3.9500 1.3000 0.0000 C 0 0 0 0 0 0 -4.4500 0.4300 0.0000 C 0 0 0 0 0 0 -3.9500 -0.4300 0.0000 C 0 0 0 0 0 0 -4.4500 2.1600 0.0000 O 0 0 0 0 0 0 -5.4500 2.1600 0.0000 C 0 0 0 0 0 0 -0.9500 -2.1600 0.0000 O 0 0 0 0 0 0 0.0500 -2.1600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 25 1 0 2 3 2 0 2 13 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 13 14 1 0 14 15 1 0 14 24 2 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 22 23 1 0 M END > (8694) ST086582 > (8694) C19H19N3O3 > (8694) 337.378265380859 > (8694) > (8694) 109 > (8694) F > (8694) 8 > (8694) MyriaScreenII > (8694) http://myriascreen.com/ > (8694) c1(c(ccc(c1)c1noc(n1)C)NC(Cc1ccc(cc1)OC)=O)C > (8694) 2-(4-methoxyphenyl)-N-[2-methyl-4-(5-methyl(1,2,4-oxadiazol-3-yl))phenyl]aceta mide > (8694) 6 > (8694) 4 > (8694) 2 > (8694) -4.48879480361938 > (8694) 3.43834114074707 > (8694) 3 > (8694) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.4200 1.5500 0.0000 C 0 0 0 0 0 0 0.4500 1.0400 0.0000 C 0 0 0 0 0 0 0.4500 0.0400 0.0000 N 0 0 0 0 0 0 1.2900 -0.4500 0.0000 C 0 0 0 0 0 0 1.2900 -1.4800 0.0000 C 0 0 0 0 0 0 2.1600 -1.9700 0.0000 C 0 0 0 0 0 0 1.9600 -2.9500 0.0000 C 0 0 0 0 0 0 0.9600 -3.0400 0.0000 C 0 0 0 0 0 0 0.5600 -2.1500 0.0000 O 0 0 0 0 0 0 1.3200 1.5300 0.0000 O 0 0 0 0 0 0 -1.2900 1.0400 0.0000 C 0 0 0 0 0 0 -2.1600 1.5300 0.0000 C 0 0 0 0 0 0 -2.1600 2.5300 0.0000 C 0 0 0 0 0 0 -1.2900 3.0400 0.0000 C 0 0 0 0 0 0 -0.4200 2.5500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 15 2 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 2 0 8 9 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (8695) ST086586 > (8695) C12H11NO2 > (8695) 201.224884033203 > (8695) > (8695) 109 > (8695) G > (8695) 8 > (8695) MyriaScreenII > (8695) http://myriascreen.com/ > (8695) c1(C(NCc2ccco2)=O)ccccc1 > (8695) N-(2-furylmethyl)benzamide > (8695) 3 > (8695) 4 > (8695) 2 > (8695) -3.6620090007782 > (8695) 2.75093865394592 > (8695) 2 > (8695) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.2400 0.0000 C 0 0 0 0 0 0 -0.0200 0.2500 0.0000 C 0 0 0 0 0 0 0.8500 -0.2400 0.0000 C 0 0 0 0 0 0 0.8500 -1.2300 0.0000 C 0 0 0 0 0 0 -0.0200 -1.7500 0.0000 N 0 0 0 0 0 0 -0.8700 -1.2300 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2300 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2400 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2300 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -0.0200 1.2600 0.0000 C 0 0 0 0 0 0 0.8500 1.7500 0.0000 O 0 0 0 0 0 0 -0.8700 1.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 13 1 0 4 5 2 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 14 15 1 0 14 16 2 0 M END > (8696) ST086592 > (8696) C13H13NO2 > (8696) 215.251754760742 > (8696) > (8696) 109 > (8696) H > (8696) 8 > (8696) MyriaScreenII > (8696) http://myriascreen.com/ > (8696) c12c(c(c(CC)nc1cccc2)C)C(O)=O > (8696) 2-ethyl-3-methylquinoline-4-carboxylic acid > (8696) 3 > (8696) 4 > (8696) 3 > (8696) -4.00333642959595 > (8696) 3.73632073402405 > (8696) 2 > (8696) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.6600 -0.9100 0.0000 C 0 0 0 0 0 0 -1.6600 0.0900 0.0000 C 0 0 0 0 0 0 -0.7900 0.5900 0.0000 C 0 0 0 0 0 0 0.0700 0.0900 0.0000 C 0 0 0 0 0 0 0.0700 -0.9100 0.0000 C 0 0 0 0 0 0 -0.7900 -1.4100 0.0000 N 0 0 0 0 0 0 0.9400 -1.4100 0.0000 C 0 0 0 0 0 0 1.8600 -0.9100 0.0000 N 0 0 0 0 0 0 2.8100 -1.2200 0.0000 C 0 0 0 0 0 0 3.4000 -0.4100 0.0000 C 0 0 0 0 0 0 2.8100 0.4000 0.0000 C 0 0 0 0 0 0 1.8600 0.0900 0.0000 N 0 0 0 0 0 0 3.1800 -2.0900 0.0000 C 0 0 0 0 0 0 -0.7900 1.5900 0.0000 C 0 0 0 0 0 0 -1.6600 2.0900 0.0000 O 0 0 0 0 0 0 0.0700 2.0900 0.0000 O 0 0 0 0 0 0 -2.5300 0.5900 0.0000 C 0 0 0 0 0 0 -3.4000 0.0900 0.0000 C 0 0 0 0 0 0 -3.4000 -0.9100 0.0000 C 0 0 0 0 0 0 -2.5300 -1.4100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 3 14 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 14 15 1 0 14 16 2 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (8697) ST086604 > (8697) C15H13N3O2 > (8697) 267.287231445313 > (8697) > (8697) 109 > (8697) A > (8697) 9 > (8697) MyriaScreenII > (8697) http://myriascreen.com/ > (8697) c12c(c(cc(n1)Cn1c(ccn1)C)C(O)=O)cccc2 > (8697) 2-[(5-methylpyrazolyl)methyl]quinoline-4-carboxylic acid > (8697) 5 > (8697) 4 > (8697) 4 > (8697) -4.15079164505005 > (8697) 3.43723177909851 > (8697) 2 > (8697) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.4200 0.7400 0.0000 C 0 0 0 0 0 0 0.4200 1.7400 0.0000 C 0 0 0 0 0 0 -0.4500 2.2400 0.0000 O 0 0 0 0 0 0 1.2700 2.2500 0.0000 O 0 0 0 0 0 0 -0.4300 0.2400 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 0.4200 -1.2500 0.0000 N 0 0 0 0 0 0 1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 O 0 0 0 0 0 0 2.1700 -2.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2600 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7600 0.0000 C 0 0 0 0 0 0 -2.1700 0.2300 0.0000 C 0 0 0 0 0 0 -1.3000 0.7400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 2 0 2 3 2 0 2 4 1 0 5 6 1 0 5 15 2 0 6 7 1 0 6 12 2 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (8698) ST086606 > (8698) C11H9NO3 > (8698) 203.197402954102 > (8698) > (8698) 109 > (8698) B > (8698) 9 > (8698) MyriaScreenII > (8698) http://myriascreen.com/ > (8698) c1(C(=O)O)c2c(cccc2)nc(c1)OC > (8698) 2-methoxyquinoline-4-carboxylic acid > (8698) 4 > (8698) 4 > (8698) 3 > (8698) -3.55792713165283 > (8698) 2.69059729576111 > (8698) 3 > (8698) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8400 -0.8000 0.0000 C 0 0 0 0 0 0 -0.0400 -0.2300 0.0000 C 0 0 0 0 0 0 0.7700 -0.8300 0.0000 N 0 0 0 0 0 0 0.4400 -1.7600 0.0000 C 0 0 0 0 0 0 -0.5400 -1.7600 0.0000 C 0 0 0 0 0 0 1.0100 -2.5900 0.0000 O 0 0 0 0 0 0 1.7100 -0.5300 0.0000 C 0 0 0 0 0 0 1.9100 0.4400 0.0000 C 0 0 0 0 0 0 2.8600 0.7900 0.0000 O 0 0 0 0 0 0 1.1900 1.1100 0.0000 O 0 0 0 0 0 0 -0.0100 0.7900 0.0000 O 0 0 0 0 0 0 -1.7600 -0.3900 0.0000 C 0 0 0 0 0 0 -1.8600 0.5800 0.0000 C 0 0 0 0 0 0 -2.7600 1.0000 0.0000 C 0 0 0 0 0 0 -2.8600 2.0200 0.0000 C 0 0 0 0 0 0 -2.0400 2.5900 0.0000 C 0 0 0 0 0 0 -1.1300 2.1800 0.0000 C 0 0 0 0 0 0 -1.0300 1.1600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 1 0 8 9 1 0 8 10 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (8699) ST086609 > (8699) C13H13NO4 > (8699) 247.250564575195 > (8699) > (8699) 109 > (8699) C > (8699) 9 > (8699) MyriaScreenII > (8699) http://myriascreen.com/ > (8699) C1(C(Cc2ccccc2)CC(=O)N1CC(O)=O)=O > (8699) 2-[2,5-dioxo-3-benzylazolidinyl]acetic acid > (8699) 5 > (8699) 4 > (8699) 4 > (8699) -3.11861085891724 > (8699) 0.634223580360413 > (8699) 4 > (8699) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 13 0 0 0 0 0 0 0 0999 V2000 -3.6700 0.1600 0.0000 C 0 0 0 0 0 0 -3.6700 0.7500 0.0000 O 0 0 0 0 0 0 -4.4000 0.1600 0.0000 O 0 0 0 0 0 0 -2.5000 0.5200 0.0000 C 0 0 0 0 0 0 -1.3500 0.0500 0.0000 C 0 0 0 0 0 0 -0.3300 0.6400 0.0000 C 0 0 0 0 0 0 0.7000 0.0500 0.0000 S 0 0 0 0 0 0 1.7200 0.6400 0.0000 C 0 0 0 0 0 0 2.7200 -0.0200 0.0000 C 0 0 0 0 0 0 3.6700 0.5000 0.0000 C 0 0 0 0 0 0 3.6700 1.0800 0.0000 O 0 0 0 0 0 0 4.4000 0.5000 0.0000 O 0 0 0 0 0 0 2.7200 -1.0800 0.0000 N 0 0 0 0 0 0 -2.5000 -0.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 4 5 1 0 4 14 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 2 0 10 12 1 0 M END > (8700) ST086627 > (8700) C7H14N2O4S > (8700) 222.265243530273 > (8700) > (8700) 109 > (8700) D > (8700) 9 > (8700) MyriaScreenII > (8700) http://myriascreen.com/ > (8700) C(=O)(O)C(CCSCC(C(=O)O)N)N > (8700) cystathionine > (8700) 6 > (8700) 3 > (8700) 9 > (8700) -1.62064135074615 > (8700) -2.39385724067688 > (8700) 4 > (8700) 6 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.6400 0.9700 0.0000 C 0 0 0 0 0 0 -0.0300 0.9700 0.0000 C 0 0 0 0 0 0 -0.0300 1.9400 0.0000 C 0 0 0 0 0 0 0.8100 2.4200 0.0000 N 0 0 0 0 0 0 1.6400 1.9400 0.0000 C 0 0 0 0 0 0 2.4700 2.4200 0.0000 O 0 0 0 0 0 0 0.8100 3.3700 0.0000 C 0 0 0 0 0 0 -0.8800 2.4200 0.0000 O 0 0 0 0 0 0 -0.0300 0.0100 0.0000 C 0 0 0 0 0 0 0.8000 -0.4700 0.0000 N 0 0 0 0 0 0 1.6400 0.0100 0.0000 C 0 0 0 0 0 0 2.5600 0.4900 0.0000 C 0 0 0 0 0 0 2.5900 1.5200 0.0000 O 0 0 0 0 0 0 3.4300 -0.0500 0.0000 O 0 0 0 0 0 0 1.6500 -0.9900 0.0000 C 0 0 0 0 0 0 -0.8600 -0.4700 0.0000 C 0 0 0 0 0 0 -1.7000 0.0200 0.0000 C 0 0 0 0 0 0 -2.5300 -0.4600 0.0000 C 0 0 0 0 0 0 -3.3600 0.0300 0.0000 O 0 0 0 0 0 0 -4.2100 -0.4400 0.0000 C 0 0 0 0 0 0 -2.5400 -1.4300 0.0000 C 0 0 0 0 0 0 -1.7100 -1.9200 0.0000 C 0 0 0 0 0 0 -0.8700 -1.4300 0.0000 C 0 0 0 0 0 0 -1.6900 0.9800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 8 2 0 4 5 1 0 4 7 1 0 5 6 2 0 9 10 1 0 9 16 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 2 0 12 14 1 0 16 17 1 0 16 23 2 0 17 18 2 0 17 24 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 22 2 0 22 23 1 0 M END > (8701) ST086712 > (8701) C16H18N2O6 > (8701) 334.328796386719 > (8701) > (8701) 109 > (8701) E > (8701) 9 > (8701) MyriaScreenII > (8701) http://myriascreen.com/ > (8701) C1(C2C(C(=O)N1C)C(c1c(c(OC)ccc1)O)NC2(C(=O)O)C)=O > (8701) 3-(2-hydroxy-3-methoxyphenyl)-1,5-dimethyl-4,6-dioxo-1,2,3,5,3a,6a-hexahydro-2 ,5-diazapentalenecarboxylic acid > (8701) 8 > (8701) 4 > (8701) 5 > (8701) -3.37100195884705 > (8701) 1.16339468955994 > (8701) 6 > (8701) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.6000 0.5200 0.0000 C 0 0 0 0 0 0 0.6000 -0.5200 0.0000 O 0 0 0 0 0 0 1.4900 -1.0300 0.0000 C 0 0 0 0 0 0 2.3900 -0.5300 0.0000 N 0 0 0 0 0 0 2.3900 0.5100 0.0000 N 0 0 0 0 0 0 1.4900 1.0300 0.0000 C 0 0 0 0 0 0 1.4900 2.0700 0.0000 C 0 0 0 0 0 0 1.4900 -2.0700 0.0000 O 0 0 0 0 0 0 -0.3900 0.3600 0.0000 C 0 0 0 0 0 0 -1.0300 1.1300 0.0000 C 0 0 0 0 0 0 -2.0200 0.9600 0.0000 C 0 0 0 0 0 0 -2.3900 0.0300 0.0000 C 0 0 0 0 0 0 -1.7400 -0.7400 0.0000 C 0 0 0 0 0 0 -0.7600 -0.5800 0.0000 C 0 0 0 0 0 0 0.2000 1.1300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 1 0 1 15 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 1 0 5 6 2 0 6 7 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 M END > (8702) ST086731 > (8702) C11H12N2O2 > (8702) 204.228561401367 > (8702) > (8702) 109 > (8702) F > (8702) 9 > (8702) MyriaScreenII > (8702) http://myriascreen.com/ > (8702) N1=C(C(OC(=O)N1)(c1ccccc1)C)C > (8702) 5,6-dimethyl-6-phenyl-3H-1,3,4-oxadiazin-2-one > (8702) 4 > (8702) 4 > (8702) 0 > (8702) -3.46349668502808 > (8702) 2.28392505645752 > (8702) 2 > (8702) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.8200 -1.4900 0.0000 C 0 0 0 0 0 0 -1.8200 -2.5000 0.0000 C 0 0 0 0 0 0 -0.9600 -3.0000 0.0000 N 0 0 0 0 0 0 -0.0900 -2.5000 0.0000 C 0 0 0 0 0 0 -0.0900 -1.5000 0.0000 C 0 0 0 0 0 0 -0.9500 -0.9900 0.0000 C 0 0 0 0 0 0 -0.9500 0.0100 0.0000 C 0 0 0 0 0 0 -1.8200 0.5000 0.0000 C 0 0 0 0 0 0 -1.8200 1.5000 0.0000 C 0 0 0 0 0 0 -0.9600 2.0000 0.0000 C 0 0 0 0 0 0 -0.0900 1.5100 0.0000 C 0 0 0 0 0 0 -0.0900 0.5000 0.0000 C 0 0 0 0 0 0 0.7700 2.0100 0.0000 O 0 0 0 0 0 0 1.6400 1.5100 0.0000 C 0 0 0 0 0 0 2.5000 2.0200 0.0000 C 0 0 0 0 0 0 3.3600 1.5200 0.0000 O 0 0 0 0 0 0 2.4900 3.0100 0.0000 N 0 0 0 0 0 0 0.7700 -3.0100 0.0000 O 0 0 0 0 0 0 -2.7700 -2.8100 0.0000 C 0 0 0 0 0 0 -3.3600 -2.0000 0.0000 C 0 0 0 0 0 0 -2.7700 -1.1900 0.0000 S 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 1 0 4 18 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 19 20 2 0 20 21 1 0 M END > (8703) ST086737 > (8703) C15H14N2O3S > (8703) 302.353851318359 > (8703) > (8703) 109 > (8703) G > (8703) 9 > (8703) MyriaScreenII > (8703) http://myriascreen.com/ > (8703) c12sccc1NC(CC2c1cccc(c1)OCC(=O)N)=O > (8703) 2-[3-(5-oxo-4,6,7-trihydrothiopheno[3,2-b]pyridin-7-yl)phenoxy]acetamide > (8703) 5 > (8703) 4 > (8703) 4 > (8703) -3.62949180603027 > (8703) 1.87036764621735 > (8703) 3 > (8703) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.4800 -0.7000 0.0000 C 0 0 0 0 0 0 -0.4600 -1.0300 0.0000 C 0 0 0 0 0 0 -0.4200 -2.0400 0.0000 N 0 0 0 0 0 0 0.5200 -2.3100 0.0000 O 0 0 0 0 0 0 1.0700 -1.5000 0.0000 C 0 0 0 0 0 0 2.0700 -1.4800 0.0000 O 0 0 0 0 0 0 -1.3200 -0.5100 0.0000 C 0 0 0 0 0 0 -2.2100 -0.9800 0.0000 C 0 0 0 0 0 0 -3.0600 -0.4500 0.0000 C 0 0 0 0 0 0 -3.9300 -0.9100 0.0000 N 0 0 0 0 0 0 -4.7600 -0.3800 0.0000 O 0 0 0 0 0 0 -3.9700 -1.9300 0.0000 O 0 0 0 0 0 0 -3.0200 0.5700 0.0000 C 0 0 0 0 0 0 -2.1200 1.0200 0.0000 C 0 0 0 0 0 0 -1.2700 0.4900 0.0000 C 0 0 0 0 0 0 0.8600 0.2300 0.0000 C 0 0 0 0 0 0 1.8400 0.3700 0.0000 C 0 0 0 0 0 0 2.2000 1.3000 0.0000 C 0 0 0 0 0 0 3.1900 1.4700 0.0000 C 0 0 0 0 0 0 3.8200 0.7200 0.0000 C 0 0 0 0 0 0 4.7600 1.0700 0.0000 O 0 0 0 0 0 0 4.6700 2.0800 0.0000 C 0 0 0 0 0 0 3.7000 2.3100 0.0000 O 0 0 0 0 0 0 3.4800 -0.2300 0.0000 C 0 0 0 0 0 0 2.4900 -0.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 2 0 7 8 1 0 7 15 2 0 8 9 2 0 9 10 1 0 9 13 1 0 10 11 1 0 10 12 2 0 13 14 2 0 14 15 1 0 16 17 1 0 17 18 1 0 17 25 2 0 18 19 2 0 19 20 1 0 19 23 1 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 1 0 24 25 1 0 M CHG 2 10 1 11 -1 M END > (8704) ST086741 > (8704) C17H10N2O6 > (8704) 338.276275634766 > (8704) > (8704) 109 > (8704) H > (8704) 9 > (8704) MyriaScreenII > (8704) http://myriascreen.com/ > (8704) C1(/C(=NOC1=O)c1cc([N+]([O-])=O)ccc1)=C\c1cc2OCOc2cc1 > (8704) 4-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethylene)-3-(3-nitrophenyl)isoxazol-5-one > (8704) 8 > (8704) 4 > (8704) 2 > (8704) -4.27322292327881 > (8704) 3.08675932884216 > (8704) 6 > (8704) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5100 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0100 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5100 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 2.0000 0.0000 O 0 0 0 0 0 0 -1.7300 2.5000 0.0000 C 0 0 0 0 0 0 -0.8600 -1.0100 0.0000 C 0 0 0 0 0 0 -0.8600 -2.0100 0.0000 O 0 0 0 0 0 0 0.0000 -0.5100 0.0000 C 0 0 0 0 0 0 0.8700 -1.0100 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 N 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 4.3200 -0.9900 0.0000 C 0 0 0 0 0 0 4.3300 -2.0000 0.0000 C 0 0 0 0 0 0 5.1900 -2.4900 0.0000 I 0 0 0 0 0 0 3.4700 -2.5000 0.0000 C 0 0 0 0 0 0 2.6000 -2.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0100 0.0000 O 0 0 0 0 0 0 -5.1900 -0.5100 0.0000 C 0 0 0 0 0 0 -4.3200 0.9900 0.0000 O 0 0 0 0 0 0 -4.3200 1.9900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 20 2 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 21 22 1 0 23 24 1 0 M END > (8705) ST086949 > (8705) C18H20INO4 > (8705) 441.265625 > (8705) > (8705) 109 > (8705) A > (8705) 10 > (8705) MyriaScreenII > (8705) http://myriascreen.com/ > (8705) c1(c(cc(C(=O)CCNc2ccc(I)cc2)cc1OC)OC)OC > (8705) 3-[(4-iodophenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one > (8705) 5 > (8705) 4 > (8705) 5 > (8705) -4.95006895065308 > (8705) 4.49771547317505 > (8705) 4 > (8705) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -0.2200 1.1900 0.0000 C 0 0 0 0 0 0 -0.9300 1.9000 0.0000 N 0 0 0 0 0 0 -0.4700 2.8000 0.0000 N 0 0 0 0 0 0 0.5200 2.6400 0.0000 C 0 0 0 0 0 0 0.6800 1.6500 0.0000 S 0 0 0 0 0 0 1.2200 3.3600 0.0000 N 0 0 0 0 0 0 2.1900 3.1000 0.0000 C 0 0 0 0 0 0 2.4500 2.1400 0.0000 O 0 0 0 0 0 0 2.8900 3.8100 0.0000 C 0 0 0 0 0 0 -1.6400 2.6100 0.0000 C 0 0 0 0 0 0 -1.3800 3.5800 0.0000 O 0 0 0 0 0 0 -2.6100 2.3500 0.0000 C 0 0 0 0 0 0 0.3800 0.3800 0.0000 C 0 0 0 0 0 0 -0.2100 -0.4300 0.0000 N 0 0 0 0 0 0 -1.1600 -0.1300 0.0000 C 0 0 0 0 0 0 -1.1600 0.8700 0.0000 C 0 0 0 0 0 0 -2.0300 1.3700 0.0000 C 0 0 0 0 0 0 -2.8900 0.8700 0.0000 C 0 0 0 0 0 0 -2.8900 -0.1300 0.0000 C 0 0 0 0 0 0 -2.0300 -0.6300 0.0000 C 0 0 0 0 0 0 0.1100 -1.3800 0.0000 C 0 0 0 0 0 0 -0.5500 -2.1200 0.0000 C 0 0 0 0 0 0 -0.2400 -3.0600 0.0000 C 0 0 0 0 0 0 0.7400 -3.2600 0.0000 Cl 0 0 0 0 0 0 -0.9000 -3.8100 0.0000 C 0 0 0 0 0 0 -1.8800 -3.6100 0.0000 C 0 0 0 0 0 0 -2.2000 -2.6600 0.0000 C 0 0 0 0 0 0 -1.5300 -1.9200 0.0000 C 0 0 0 0 0 0 1.3700 0.3900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 1 16 1 0 2 3 1 0 2 10 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 2 0 10 12 1 0 13 14 1 0 13 29 2 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 1 0 22 23 1 0 22 28 2 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 M END > (8706) ST086957 > (8706) C20H17ClN4O3S > (8706) 428.898834228516 > (8706) > (8706) 109 > (8706) B > (8706) 10 > (8706) MyriaScreenII > (8706) http://myriascreen.com/ > (8706) N1(C2(C(N(Cc3c(Cl)cccc3)c3c2cccc3)=O)SC(NC(=O)C)=N1)C(=O)C > (8706) N-{3-acetyl-6-[(2-chlorophenyl)methyl]-7-oxospiro[1,3,4-thiadiazoline-2,3'-ind oline]-5-yl}acetamide > (8706) 7 > (8706) 4 > (8706) 2 > (8706) -4.71897315979004 > (8706) 2.95225882530212 > (8706) 3 > (8706) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 -2.6000 -2.4800 0.0000 C 0 0 0 0 0 0 -2.6000 -3.4900 0.0000 C 0 0 0 0 0 0 -3.4700 -3.9900 0.0000 O 0 0 0 0 0 0 -4.3400 -3.4800 0.0000 C 0 0 0 0 0 0 -4.3300 -2.4800 0.0000 C 0 0 0 0 0 0 -3.4700 -1.9800 0.0000 C 0 0 0 0 0 0 -5.2000 -1.9800 0.0000 C 0 0 0 0 0 0 -6.0700 -2.4800 0.0000 C 0 0 0 0 0 0 -6.0700 -3.4900 0.0000 C 0 0 0 0 0 0 -5.2000 -3.9900 0.0000 C 0 0 0 0 0 0 -1.7400 -3.9900 0.0000 O 0 0 0 0 0 0 -1.7300 -1.9900 0.0000 C 0 0 0 0 0 0 -1.7300 -0.9900 0.0000 O 0 0 0 0 0 0 -0.8700 -2.4900 0.0000 C 0 0 0 0 0 0 0.0000 -1.9900 0.0000 C 0 0 0 0 0 0 0.8600 -2.4900 0.0000 N 0 0 0 0 0 0 1.7300 -1.9900 0.0000 C 0 0 0 0 0 0 2.5900 -2.5000 0.0000 C 0 0 0 0 0 0 3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 4.3200 -0.5000 0.0000 C 0 0 0 0 0 0 4.3200 0.5000 0.0000 N 0 0 0 0 0 0 5.1900 0.9900 0.0000 C 0 0 0 0 0 0 5.1900 1.9900 0.0000 C 0 0 0 0 0 0 6.0600 2.4900 0.0000 C 0 0 0 0 0 0 6.0700 3.4900 0.0000 C 0 0 0 0 0 0 5.2000 3.9900 0.0000 C 0 0 0 0 0 0 4.3300 3.4900 0.0000 C 0 0 0 0 0 0 4.3300 2.4900 0.0000 C 0 0 0 0 0 0 5.1900 -1.0000 0.0000 O 0 0 0 0 0 0 2.5900 -0.5000 0.0000 C 0 0 0 0 0 0 1.7200 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 1 0 4 5 1 0 4 10 2 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 32 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 31 1 0 21 22 1 0 21 30 2 0 22 23 1 0 23 24 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 31 32 2 0 M END > (8707) ST086966 > (8707) C26H22N2O4 > (8707) 426.471771240234 > (8707) > (8707) 109 > (8707) C > (8707) 10 > (8707) MyriaScreenII > (8707) http://myriascreen.com/ > (8707) c1(c(oc2c(c1)cccc2)=O)C(=O)CCNc1ccc(C(NCc2ccccc2)=O)cc1 > (8707) (4-{[3-oxo-3-(2-oxochromen-3-yl)propyl]amino}phenyl)-N-benzylcarboxamide > (8707) 6 > (8707) 4 > (8707) 5 > (8707) -5.31174325942993 > (8707) 4.63191843032837 > (8707) 4 > (8707) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.5400 -3.0900 0.0000 C 0 0 0 0 0 0 -1.4000 -2.5900 0.0000 C 0 0 0 0 0 0 -2.2700 -3.0900 0.0000 C 0 0 0 0 0 0 -3.1400 -2.5900 0.0000 C 0 0 0 0 0 0 -3.1400 -1.5900 0.0000 C 0 0 0 0 0 0 -2.2700 -1.0900 0.0000 C 0 0 0 0 0 0 -1.4000 -1.5900 0.0000 C 0 0 0 0 0 0 -0.5400 -1.0900 0.0000 O 0 0 0 0 0 0 -0.5400 -0.0900 0.0000 C 0 0 0 0 0 0 0.3300 0.4100 0.0000 C 0 0 0 0 0 0 0.6400 1.3600 0.0000 C 0 0 0 0 0 0 1.6400 1.3600 0.0000 C 0 0 0 0 0 0 1.9500 0.4100 0.0000 C 0 0 0 0 0 0 1.1400 -0.1800 0.0000 O 0 0 0 0 0 0 2.1400 2.2300 0.0000 C 0 0 0 0 0 0 3.1400 2.2300 0.0000 O 0 0 0 0 0 0 1.6400 3.0900 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 2 0 15 17 1 0 M END > (8708) ST086986 > (8708) C13H12O4 > (8708) 232.235885620117 > (8708) > (8708) 109 > (8708) D > (8708) 10 > (8708) MyriaScreenII > (8708) http://myriascreen.com/ > (8708) Cc1c(cccc1)OCc1cc(co1)C(O)=O > (8708) 5-[(2-methylphenoxy)methyl]furan-3-carboxylic acid > (8708) 4 > (8708) 4 > (8708) 5 > (8708) -3.93042731285095 > (8708) 3.69060850143433 > (8708) 4 > (8708) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.1000 -2.0900 0.0000 C 0 0 0 0 0 0 -1.6000 -1.2200 0.0000 C 0 0 0 0 0 0 -1.1000 -0.3600 0.0000 C 0 0 0 0 0 0 -0.1000 -0.3600 0.0000 C 0 0 0 0 0 0 0.4000 -1.2200 0.0000 C 0 0 0 0 0 0 -0.1000 -2.0900 0.0000 C 0 0 0 0 0 0 1.4000 -1.2200 0.0000 Cl 0 0 0 0 0 0 0.4000 0.5100 0.0000 N 0 0 0 0 0 0 -0.0100 1.4200 0.0000 C 0 0 0 0 0 0 -0.9900 1.6300 0.0000 O 0 0 0 0 0 0 0.7400 2.0900 0.0000 N 0 0 0 0 0 0 1.6000 1.5900 0.0000 N 0 0 0 0 0 0 1.3900 0.6100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 1 0 8 13 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 M END > (8709) ST086990 > (8709) C7H5ClN4O > (8709) 196.595764160156 > (8709) > (8709) 109 > (8709) E > (8709) 10 > (8709) MyriaScreenII > (8709) http://myriascreen.com/ > (8709) c1ccc(n2c([nH]nn2)=O)c(Cl)c1 > (8709) 1-(2-chlorophenyl)-1,2,3,4-tetraazolin-5-one > (8709) 5 > (8709) 4 > (8709) 0 > (8709) -2.88828992843628 > (8709) 0.883811593055725 > (8709) 1 > (8709) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 1.0400 -1.5500 0.0000 C 0 0 0 0 0 0 2.0400 -1.5500 0.0000 N 0 0 0 0 0 0 2.5400 -2.4200 0.0000 N 0 0 0 0 0 0 2.0400 -3.2900 0.0000 C 0 0 0 0 0 0 1.0400 -3.2900 0.0000 C 0 0 0 0 0 0 0.5400 -2.4200 0.0000 C 0 0 0 0 0 0 -0.4500 -2.4300 0.0000 C 0 0 0 0 0 0 -0.9400 -3.2900 0.0000 C 0 0 0 0 0 0 -0.4500 -4.1400 0.0000 C 0 0 0 0 0 0 0.5500 -4.1400 0.0000 C 0 0 0 0 0 0 2.5400 -4.1600 0.0000 O 0 0 0 0 0 0 3.5500 -2.4200 0.0000 C 0 0 0 0 0 0 0.5400 -0.6900 0.0000 C 0 0 0 0 0 0 -0.4600 -0.6900 0.0000 N 0 0 0 0 0 0 -0.9600 0.1800 0.0000 C 0 0 0 0 0 0 -1.9700 0.1800 0.0000 C 0 0 0 0 0 0 -2.4700 1.0500 0.0000 C 0 0 0 0 0 0 -1.9700 1.9200 0.0000 C 0 0 0 0 0 0 -2.6400 2.6600 0.0000 N 0 0 0 0 0 0 -2.6400 3.6600 0.0000 C 0 0 0 0 0 0 -1.7700 4.1600 0.0000 O 0 0 0 0 0 0 -3.5000 4.1600 0.0000 C 0 0 0 0 0 0 -3.5500 2.2500 0.0000 C 0 0 0 0 0 0 -3.4500 1.2600 0.0000 C 0 0 0 0 0 0 -0.9600 1.9200 0.0000 C 0 0 0 0 0 0 -0.4600 1.0500 0.0000 C 0 0 0 0 0 0 1.0400 0.1800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 3 4 1 0 3 12 1 0 4 5 1 0 4 11 2 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 13 14 1 0 13 27 2 0 14 15 1 0 15 16 1 0 15 26 2 0 16 17 2 0 17 18 1 0 17 24 1 0 18 19 1 0 18 25 2 0 19 20 1 0 19 23 1 0 20 21 2 0 20 22 1 0 23 24 1 0 25 26 1 0 M END > (8710) ST087022 > (8710) C20H18N4O3 > (8710) 362.388092041016 > (8710) > (8710) 109 > (8710) F > (8710) 10 > (8710) MyriaScreenII > (8710) http://myriascreen.com/ > (8710) c1(nn(C)c(c2c1cccc2)=O)C(Nc1cc2CCN(c2cc1)C(=O)C)=O > (8710) N-(1-acetylindolin-5-yl)(3-methyl-4-oxo(3-hydrophthalazinyl))carboxamide > (8710) 7 > (8710) 4 > (8710) 1 > (8710) -4.08963012695313 > (8710) 1.61246562004089 > (8710) 3 > (8710) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.9700 0.0000 0.0000 O 0 0 0 0 0 0 -0.9700 0.0000 0.0000 C 0 0 0 0 0 0 -0.6600 0.9500 0.0000 C 0 0 0 0 0 0 -1.4700 1.5400 0.0000 C 0 0 0 0 0 0 -2.2700 0.9500 0.0000 C 0 0 0 0 0 0 -3.2200 1.2500 0.0000 C 0 0 0 0 0 0 -3.4900 0.2900 0.0000 C 0 0 0 0 0 0 -2.9700 2.2300 0.0000 C 0 0 0 0 0 0 -4.1800 1.5600 0.0000 C 0 0 0 0 0 0 -0.3800 -0.8100 0.0000 C 0 0 0 0 0 0 -0.7900 -1.7300 0.0000 O 0 0 0 0 0 0 0.6200 -0.7100 0.0000 N 0 0 0 0 0 0 1.2000 -1.5200 0.0000 C 0 0 0 0 0 0 2.2000 -1.4200 0.0000 C 0 0 0 0 0 0 2.7800 -2.2300 0.0000 C 0 0 0 0 0 0 3.7700 -2.1200 0.0000 C 0 0 0 0 0 0 4.1800 -1.2100 0.0000 C 0 0 0 0 0 0 3.5900 -0.4000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (8711) ST087042 > (8711) C16H19NO2 > (8711) 257.332397460938 > (8711) > (8711) 109 > (8711) G > (8711) 10 > (8711) MyriaScreenII > (8711) http://myriascreen.com/ > (8711) o1c(ccc1C(=O)NCc1ccccc1)C(C)(C)C > (8711) [5-(tert-butyl)(2-furyl)]-N-benzylcarboxamide > (8711) 3 > (8711) 4 > (8711) 2 > (8711) -4.3171854019165 > (8711) 3.87013173103333 > (8711) 2 > (8711) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.5800 0.8400 0.0000 C 0 0 0 0 0 0 0.9900 0.0300 0.0000 N 0 0 0 0 0 0 0.0000 0.1400 0.0000 C 0 0 0 0 0 0 -0.5900 -0.6600 0.0000 C 0 0 0 0 0 0 -1.5800 -0.5600 0.0000 C 0 0 0 0 0 0 -2.1700 -1.3700 0.0000 C 0 0 0 0 0 0 -3.1600 -1.2600 0.0000 F 0 0 0 0 0 0 -1.7700 -2.2800 0.0000 C 0 0 0 0 0 0 -0.7700 -2.3900 0.0000 C 0 0 0 0 0 0 -0.1800 -1.5800 0.0000 C 0 0 0 0 0 0 -0.4100 1.0500 0.0000 O 0 0 0 0 0 0 1.2700 1.8000 0.0000 C 0 0 0 0 0 0 2.0800 2.3900 0.0000 N 0 0 0 0 0 0 2.8900 1.8000 0.0000 N 0 0 0 0 0 0 2.5800 0.8400 0.0000 C 0 0 0 0 0 0 3.1600 0.0300 0.0000 C 0 0 0 0 0 0 0.3200 2.1100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 15 1 0 2 3 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 2 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (8712) ST087057 > (8712) C12H12FN3O > (8712) 233.245300292969 > (8712) HCl > (8712) 109 > (8712) H > (8712) 10 > (8712) MyriaScreenII > (8712) http://myriascreen.com/ > (8712) c1(NC(c2cc(F)ccc2)=O)c([nH]nc1C)C > (8712) N-(3,5-dimethylpyrazol-4-yl)(3-fluorophenyl)carboxamide > (8712) 4 > (8712) 4 > (8712) 1 > (8712) -3.52847361564636 > (8712) 2.46289277076721 > (8712) 1 > (8712) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 2.2500 0.3600 0.0000 C 0 0 0 0 0 0 1.9800 1.3400 0.0000 C 0 0 0 0 0 0 0.9900 1.5800 0.0000 C 0 0 0 0 0 0 0.2800 0.8400 0.0000 O 0 0 0 0 0 0 -0.5800 1.3400 0.0000 C 0 0 0 0 0 0 -1.4500 0.8400 0.0000 C 0 0 0 0 0 0 -1.4500 -0.1600 0.0000 O 0 0 0 0 0 0 -2.3200 1.3400 0.0000 N 0 0 0 0 0 0 -3.1800 0.8400 0.0000 C 0 0 0 0 0 0 0.7200 2.5400 0.0000 C 0 0 0 0 0 0 1.4500 3.2500 0.0000 C 0 0 0 0 0 0 2.3800 3.0000 0.0000 C 0 0 0 0 0 0 2.6500 2.0400 0.0000 C 0 0 0 0 0 0 1.5200 -0.3600 0.0000 N 0 0 0 0 0 0 1.7900 -1.3400 0.0000 C 0 0 0 0 0 0 1.0800 -2.0500 0.0000 C 0 0 0 0 0 0 0.1100 -1.8100 0.0000 C 0 0 0 0 0 0 -0.8400 -1.5700 0.0000 N 0 0 0 0 0 0 1.3300 -3.0000 0.0000 C 0 0 0 0 0 0 2.3100 -3.2500 0.0000 C 0 0 0 0 0 0 3.0400 -2.5300 0.0000 C 0 0 0 0 0 0 2.7800 -1.5900 0.0000 C 0 0 0 0 0 0 3.1800 0.1000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 23 2 0 2 3 1 0 2 13 2 0 3 4 1 0 3 10 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 15 16 1 0 15 22 2 0 16 17 1 0 16 19 2 0 17 18 3 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (8713) ST087058 > (8713) C17H15N3O3 > (8713) 309.324523925781 > (8713) > (8713) 109 > (8713) A > (8713) 11 > (8713) MyriaScreenII > (8713) http://myriascreen.com/ > (8713) C(c1c(OCC(=O)NC)cccc1)(Nc1c(C#N)cccc1)=O > (8713) 2-{2-[N-(2-cyanophenyl)carbamoyl]phenoxy}-N-methylacetamide > (8713) 6 > (8713) 4 > (8713) 4 > (8713) -3.74257373809814 > (8713) 1.64528203010559 > (8713) 3 > (8713) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 2.6000 -1.8500 0.0000 C 0 0 0 0 0 0 2.1200 -0.9500 0.0000 C 0 0 0 0 0 0 2.6000 -0.1100 0.0000 O 0 0 0 0 0 0 1.0900 -0.9500 0.0000 N 0 0 0 0 0 0 0.6100 -0.1300 0.0000 C 0 0 0 0 0 0 -0.4100 -0.1300 0.0000 C 0 0 0 0 0 0 -0.9200 0.7300 0.0000 O 0 0 0 0 0 0 -1.9200 0.7300 0.0000 C 0 0 0 0 0 0 -2.4100 1.6000 0.0000 C 0 0 0 0 0 0 -3.4300 1.6000 0.0000 C 0 0 0 0 0 0 -3.9200 0.7300 0.0000 C 0 0 0 0 0 0 -3.4100 -0.1500 0.0000 C 0 0 0 0 0 0 -2.4100 -0.1500 0.0000 C 0 0 0 0 0 0 -3.9200 -1.0100 0.0000 C 0 0 0 0 0 0 -1.9000 2.4800 0.0000 C 0 0 0 0 0 0 -2.4100 3.3600 0.0000 C 0 0 0 0 0 0 -0.9000 2.4800 0.0000 C 0 0 0 0 0 0 3.6000 -1.8500 0.0000 S 0 0 0 0 0 0 3.9200 -2.7900 0.0000 C 0 0 0 0 0 0 3.1100 -3.3600 0.0000 C 0 0 0 0 0 0 2.3100 -2.7900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 21 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 15 16 1 0 15 17 1 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (8714) ST087063 > (8714) C17H21NO2S > (8714) 303.42529296875 > (8714) > (8714) 109 > (8714) B > (8714) 11 > (8714) MyriaScreenII > (8714) http://myriascreen.com/ > (8714) c1(C(=O)NCCOc2c(ccc(c2)C)C(C)C)sccc1 > (8714) N-{2-[5-methyl-2-(methylethyl)phenoxy]ethyl}-2-thienylcarboxamide > (8714) 3 > (8714) 4 > (8714) 6 > (8714) -4.96770715713501 > (8714) 5.35509967803955 > (8714) 2 > (8714) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 2.1600 0.0100 0.0000 C 0 0 0 0 0 0 1.3000 0.5100 0.0000 C 0 0 0 0 0 0 0.4300 0.0100 0.0000 C 0 0 0 0 0 0 -0.4400 0.5000 0.0000 O 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0100 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5100 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0100 0.0000 C 0 0 0 0 0 0 1.2900 1.5100 0.0000 O 0 0 0 0 0 0 2.1600 -0.9900 0.0000 O 0 0 0 0 0 0 3.0300 0.5200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 11 1 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 M END > (8715) ST087150 > (8715) C10H12O4 > (8715) 196.202880859375 > (8715) > (8715) 109 > (8715) C > (8715) 11 > (8715) MyriaScreenII > (8715) http://myriascreen.com/ > (8715) C(C(COc1c(C)cccc1)O)(=O)O > (8715) 2-hydroxy-3-(2-methylphenoxy)propanoic acid > (8715) 4 > (8715) 4 > (8715) 6 > (8715) -2.92150950431824 > (8715) 1.11313056945801 > (8715) 4 > (8715) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -3.0200 -1.3800 0.0000 C 0 0 0 0 0 0 -3.8900 -0.8800 0.0000 C 0 0 0 0 0 0 -3.8900 0.1200 0.0000 C 0 0 0 0 0 0 -3.0200 0.6200 0.0000 C 0 0 0 0 0 0 -2.1500 0.1200 0.0000 C 0 0 0 0 0 0 -2.1500 -0.8800 0.0000 C 0 0 0 0 0 0 -1.2000 -1.1900 0.0000 N 0 0 0 0 0 0 -0.6100 -0.3800 0.0000 C 0 0 0 0 0 0 -1.2000 0.4300 0.0000 C 0 0 0 0 0 0 -0.7000 1.2900 0.0000 O 0 0 0 0 0 0 0.3900 -0.3800 0.0000 C 0 0 0 0 0 0 0.8900 -1.2500 0.0000 C 0 0 0 0 0 0 1.8900 -1.2500 0.0000 C 0 0 0 0 0 0 2.3900 -2.1200 0.0000 C 0 0 0 0 0 0 3.3900 -2.1200 0.0000 C 0 0 0 0 0 0 3.8900 -1.2500 0.0000 C 0 0 0 0 0 0 3.3900 -0.3800 0.0000 C 0 0 0 0 0 0 2.3900 -0.3800 0.0000 C 0 0 0 0 0 0 -3.0200 1.6200 0.0000 C 0 0 0 0 0 0 -3.8900 2.1200 0.0000 O 0 0 0 0 0 0 -2.1500 2.1200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 19 21 2 0 M END > (8716) ST087247 > (8716) C17H15NO3 > (8716) 281.31103515625 > (8716) > (8716) 109 > (8716) D > (8716) 11 > (8716) MyriaScreenII > (8716) http://myriascreen.com/ > (8716) c1ccc(c2c1NC(C2=O)CCc1ccccc1)C(O)=O > (8716) 3-oxo-2-(2-phenylethyl)indoline-4-carboxylic acid > (8716) 4 > (8716) 4 > (8716) 4 > (8716) -3.99713134765625 > (8716) 3.07943868637085 > (8716) 3 > (8716) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -0.4400 1.0000 0.0000 N 0 0 0 0 0 0 0.4200 0.5000 0.0000 C 0 0 0 0 0 0 1.2900 1.0000 0.0000 C 0 0 0 0 0 0 1.2900 2.0000 0.0000 C 0 0 0 0 0 0 0.4200 2.5000 0.0000 N 0 0 0 0 0 0 -0.4400 2.0000 0.0000 C 0 0 0 0 0 0 -1.3100 2.5100 0.0000 C 0 0 0 0 0 0 -2.1600 2.0000 0.0000 C 0 0 0 0 0 0 -2.1600 1.0000 0.0000 C 0 0 0 0 0 0 -1.3100 0.5000 0.0000 C 0 0 0 0 0 0 2.1600 2.4900 0.0000 O 0 0 0 0 0 0 0.4100 -0.5100 0.0000 C 0 0 0 0 0 0 -0.4600 -0.9900 0.0000 C 0 0 0 0 0 0 -0.4600 -1.9900 0.0000 C 0 0 0 0 0 0 0.4000 -2.5100 0.0000 C 0 0 0 0 0 0 1.2700 -2.0000 0.0000 C 0 0 0 0 0 0 1.2700 -1.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 1 0 2 3 2 0 2 12 1 0 3 4 1 0 4 5 1 0 4 11 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (8717) ST087540 > (8717) C14H10N2O > (8717) 222.246276855469 > (8717) > (8717) 109 > (8717) E > (8717) 11 > (8717) MyriaScreenII > (8717) http://myriascreen.com/ > (8717) n12c(cc(nc1cccc2)=O)c1ccccc1 > (8717) 4-phenyl-5-hydropyridino[1,2-a]pyrimidin-2-one > (8717) 3 > (8717) 4 > (8717) 0 > (8717) -4.17687511444092 > (8717) 3.70280647277832 > (8717) 1 > (8717) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.5300 -1.2900 0.0000 C 0 0 0 0 0 0 -0.3100 -0.8100 0.0000 C 0 0 0 0 0 0 -0.3100 0.1600 0.0000 N 0 0 0 0 0 0 0.5300 0.6400 0.0000 C 0 0 0 0 0 0 1.3600 0.1600 0.0000 C 0 0 0 0 0 0 1.3600 -0.8100 0.0000 C 0 0 0 0 0 0 2.1900 -1.2900 0.0000 C 0 0 0 0 0 0 3.0300 -0.8100 0.0000 C 0 0 0 0 0 0 3.8600 -1.2900 0.0000 C 0 0 0 0 0 0 3.8600 -2.2500 0.0000 N 0 0 0 0 0 0 3.0300 -2.7300 0.0000 C 0 0 0 0 0 0 2.1900 -2.2500 0.0000 C 0 0 0 0 0 0 -1.1400 0.6400 0.0000 S 0 0 0 0 0 0 -2.0500 1.1600 0.0000 N 0 0 0 0 0 0 -2.0500 2.2100 0.0000 C 0 0 0 0 0 0 -2.9500 2.7300 0.0000 C 0 0 0 0 0 0 -3.8600 2.2100 0.0000 O 0 0 0 0 0 0 -3.8600 1.1600 0.0000 C 0 0 0 0 0 0 -2.9500 0.6400 0.0000 C 0 0 0 0 0 0 -1.1600 -0.4100 0.0000 O 0 0 0 0 0 0 -1.1400 1.7900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 13 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 13 20 2 0 13 21 2 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (8718) ST087647 > (8718) C14H27N3O3S > (8718) 317.452789306641 > (8718) > (8718) 109 > (8718) F > (8718) 11 > (8718) MyriaScreenII > (8718) http://myriascreen.com/ > (8718) C1CN(CCC1C1CCNCC1)S(=O)(=O)N1CCOCC1 > (8718) 4-[(4-(4-piperidyl)piperidyl)sulfonyl]morpholine > (8718) 6 > (8718) 4 > (8718) 1 > (8718) -3.97786736488342 > (8718) 1.83823311328888 > (8718) 3 > (8718) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 1.2500 -1.7100 0.0000 C 0 0 0 0 0 0 1.2600 -0.7200 0.0000 C 0 0 0 0 0 0 -0.4100 -0.7200 0.0000 C 0 0 0 0 0 0 -0.4100 -1.7100 0.0000 C 0 0 0 0 0 0 0.4200 -2.2000 0.0000 S 0 0 0 0 0 0 -1.2600 -2.2000 0.0000 N 0 0 0 0 0 0 -2.1100 -1.7100 0.0000 C 0 0 0 0 0 0 -2.1100 -0.7200 0.0000 C 0 0 0 0 0 0 -1.2600 -0.2500 0.0000 C 0 0 0 0 0 0 -1.2700 0.6600 0.0000 C 0 0 0 0 0 0 -2.1100 1.1800 0.0000 C 0 0 0 0 0 0 -2.1100 2.1800 0.0000 C 0 0 0 0 0 0 -1.2700 2.6800 0.0000 C 0 0 0 0 0 0 -0.4200 2.1800 0.0000 C 0 0 0 0 0 0 -0.4200 1.1800 0.0000 C 0 0 0 0 0 0 -1.2700 3.6300 0.0000 F 0 0 0 0 0 0 -2.9600 -2.1800 0.0000 C 0 0 0 0 0 0 -2.9600 -3.1400 0.0000 C 0 0 0 0 0 0 -3.8000 -3.6300 0.0000 C 0 0 0 0 0 0 -4.6500 -3.1400 0.0000 C 0 0 0 0 0 0 -4.6500 -2.1800 0.0000 C 0 0 0 0 0 0 -3.8000 -1.6700 0.0000 C 0 0 0 0 0 0 2.1100 -0.2200 0.0000 N 0 0 0 0 0 0 2.0900 -2.2000 0.0000 C 0 0 0 0 0 0 2.9500 -1.7100 0.0000 N 0 0 0 0 0 0 3.8000 -2.2300 0.0000 C 0 0 0 0 0 0 4.6500 -2.7200 0.0000 C 0 0 0 0 0 0 3.3100 -3.0800 0.0000 C 0 0 0 0 0 0 4.3100 -1.3600 0.0000 C 0 0 0 0 0 0 2.1000 -3.1600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 23 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 7 17 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 24 25 1 0 24 30 2 0 25 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 M END > (8719) ST087901 > (8719) C24H22FN3OS > (8719) 419.522705078125 > (8719) > (8719) 109 > (8719) G > (8719) 11 > (8719) MyriaScreenII > (8719) http://myriascreen.com/ > (8719) c1(c(c2c(cc(nc2s1)c1ccccc1)c1ccc(cc1)F)N)C(NC(C)(C)C)=O > (8719) [3-amino-4-(4-fluorophenyl)-6-phenylthiopheno[2,3-b]pyridin-2-yl]-N-(tert-buty l)carboxamide > (8719) 4 > (8719) 3 > (8719) 1 > (8719) -5.87352180480957 > (8719) 6.7326979637146 > (8719) 1 > (8719) 3 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 2.6000 -0.9700 0.0000 N 0 0 0 0 0 0 1.7900 -0.3800 0.0000 C 0 0 0 0 0 0 2.1000 0.5700 0.0000 C 0 0 0 0 0 0 3.1000 0.5700 0.0000 C 0 0 0 0 0 0 3.4000 -0.3800 0.0000 C 0 0 0 0 0 0 4.3800 -0.5900 0.0000 C 0 0 0 0 0 0 5.0500 0.1500 0.0000 C 0 0 0 0 0 0 4.7500 1.1000 0.0000 C 0 0 0 0 0 0 3.7600 1.3100 0.0000 C 0 0 0 0 0 0 5.2500 1.9700 0.0000 O 0 0 0 0 0 0 6.2500 1.9700 0.0000 C 0 0 0 0 0 0 1.6000 1.4900 0.0000 C 0 0 0 0 0 0 0.6000 1.4900 0.0000 C 0 0 0 0 0 0 0.1000 0.6200 0.0000 N 0 0 0 0 0 0 -0.9000 0.6200 0.0000 C 0 0 0 0 0 0 -1.3900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.3900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.8900 0.6200 0.0000 C 0 0 0 0 0 0 -3.8900 0.6200 0.0000 O 0 0 0 0 0 0 -4.3800 -0.2400 0.0000 C 0 0 0 0 0 0 -5.3800 -0.2400 0.0000 C 0 0 0 0 0 0 -5.8800 0.6200 0.0000 F 0 0 0 0 0 0 -6.2500 0.2600 0.0000 F 0 0 0 0 0 0 -5.8800 -1.1100 0.0000 F 0 0 0 0 0 0 -2.3900 1.4900 0.0000 O 0 0 0 0 0 0 -2.8900 -1.1100 0.0000 C 0 0 0 0 0 0 -2.3900 -1.9700 0.0000 C 0 0 0 0 0 0 -1.3900 -1.9700 0.0000 C 0 0 0 0 0 0 -0.9000 -1.1100 0.0000 C 0 0 0 0 0 0 -1.3900 1.4900 0.0000 O 0 0 0 0 0 0 0.9200 -0.8800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 31 1 0 3 4 1 0 3 12 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 30 2 0 16 17 1 0 16 29 1 0 17 18 1 0 17 26 1 0 18 19 1 0 18 25 2 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > (8720) ST087915 > (8720) C22H27F3N2O4 > (8720) 440.462677001953 > (8720) > (8720) 109 > (8720) H > (8720) 11 > (8720) MyriaScreenII > (8720) http://myriascreen.com/ > (8720) [nH]1c(c(CCNC(C2C(C(OCC(F)(F)F)=O)CCCC2)=O)c2c1ccc(OC)c2)C > (8720) 2,2,2-trifluoroethyl 2-{N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carbamoyl}cyc lohexanecarboxylate > (8720) 6 > (8720) 3 > (8720) 8 > (8720) -5.62444162368774 > (8720) 6.13576602935791 > (8720) 4 > (8720) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.4400 0.3700 0.0000 N 0 0 0 0 0 0 -3.4400 -0.6000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0800 0.0000 N 0 0 0 0 0 0 -1.7600 -0.6000 0.0000 C 0 0 0 0 0 0 -1.7600 0.3700 0.0000 C 0 0 0 0 0 0 -2.6000 0.8600 0.0000 C 0 0 0 0 0 0 -2.6000 1.8300 0.0000 O 0 0 0 0 0 0 -0.0800 0.3700 0.0000 N 0 0 0 0 0 0 -0.0800 -0.6000 0.0000 C 0 0 0 0 0 0 -0.9200 -1.0800 0.0000 N 0 0 0 0 0 0 0.7600 -1.0800 0.0000 S 0 0 0 0 0 0 0.4000 1.2100 0.0000 C 0 0 0 0 0 0 1.3700 1.2100 0.0000 C 0 0 0 0 0 0 1.8600 2.0500 0.0000 C 0 0 0 0 0 0 2.8300 2.0500 0.0000 C 0 0 0 0 0 0 3.3100 1.2100 0.0000 C 0 0 0 0 0 0 2.8300 0.3700 0.0000 C 0 0 0 0 0 0 1.8600 0.3700 0.0000 C 0 0 0 0 0 0 4.2800 1.2100 0.0000 F 0 0 0 0 0 0 -2.6000 -2.0500 0.0000 C 0 0 0 0 0 0 -4.2800 -1.0800 0.0000 O 0 0 0 0 0 0 -4.2800 0.8600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (8721) R869627 > (8721) C14H13FN4O2S > (8721) 320.347381591797 > (8721) > (8721) 110 > (8721) A > (8721) 2 > (8721) MyriaScreenII > (8721) http://myriascreen.com/ > (8721) n1(c(n(c2c(c1=O)n(c(n2)S)Cc1ccc(cc1)F)C)=O)C > (8721) 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-sulfanyl-1,3,7-trihydropurine-2,6-di one > (8721) 6 > (8721) 4 > (8721) 2 > (8721) -4.0069408416748 > (8721) 2.10595726966858 > (8721) 2 > (8721) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.9700 -0.4700 0.0000 N 0 0 0 0 0 0 -2.9700 -1.4400 0.0000 C 0 0 0 0 0 0 -2.1200 -1.9300 0.0000 N 0 0 0 0 0 0 -1.2800 -1.4400 0.0000 C 0 0 0 0 0 0 -1.2800 -0.4700 0.0000 C 0 0 0 0 0 0 -2.1200 0.0200 0.0000 C 0 0 0 0 0 0 -2.1200 0.9900 0.0000 O 0 0 0 0 0 0 0.4000 -0.4700 0.0000 N 0 0 0 0 0 0 0.4000 -1.4400 0.0000 C 0 0 0 0 0 0 -0.4400 -1.9300 0.0000 N 0 0 0 0 0 0 1.2500 -1.9300 0.0000 N 0 0 0 0 0 0 2.0900 -1.4400 0.0000 O 0 0 0 0 0 0 1.2500 -2.9000 0.0000 O 0 0 0 0 0 0 0.8900 0.3700 0.0000 C 0 0 0 0 0 0 1.8600 0.3700 0.0000 C 0 0 0 0 0 0 2.3500 1.2200 0.0000 C 0 0 0 0 0 0 3.3200 1.2200 0.0000 C 0 0 0 0 0 0 3.8100 2.0600 0.0000 C 0 0 0 0 0 0 3.3200 2.9000 0.0000 C 0 0 0 0 0 0 2.3500 2.9000 0.0000 C 0 0 0 0 0 0 1.8600 2.0600 0.0000 C 0 0 0 0 0 0 -2.1200 -2.9000 0.0000 C 0 0 0 0 0 0 -3.8100 -1.9300 0.0000 O 0 0 0 0 0 0 -3.8100 0.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 13 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M CHG 2 11 1 13 -1 M END > (8722) R870056 > (8722) C15H15N5O4 > (8722) 329.315399169922 > (8722) > (8722) 110 > (8722) B > (8722) 2 > (8722) MyriaScreenII > (8722) http://myriascreen.com/ > (8722) n1(c(n(c2c(c1=O)n(c(n2)[N+](=O)[O-])CCc1ccccc1)C)=O)C > (8722) 1,3-dimethyl-8-nitro-7-(2-phenylethyl)-1,3,7-trihydropurine-2,6-dione > (8722) 9 > (8722) 4 > (8722) 2 > (8722) -4.1069860458374 > (8722) 2.23715734481812 > (8722) 4 > (8722) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.9200 0.4800 0.0000 N 0 0 0 0 0 0 -2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 N 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 1.9300 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 1.2500 -0.9600 0.0000 Br 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 2.0800 0.4800 0.0000 C 0 0 0 0 0 0 2.9200 0.9600 0.0000 N 0 0 0 0 0 0 3.7500 0.4800 0.0000 O 0 0 0 0 0 0 -2.0800 -1.9300 0.0000 C 0 0 0 0 0 0 -3.7500 -0.9600 0.0000 O 0 0 0 0 0 0 -3.7500 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 3 16 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (8723) R870498 > (8723) C9H10BrN5O3 > (8723) 316.114288330078 > (8723) > (8723) 110 > (8723) C > (8723) 2 > (8723) MyriaScreenII > (8723) http://myriascreen.com/ > (8723) n1(c(n(c2c(c1=O)n(c(n2)Br)C\C=N\O)C)=O)C > (8723) 8-bromo-7-(2-(hydroxyimino)ethyl)-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione > (8723) 8 > (8723) 4 > (8723) 3 > (8723) -3.04764199256897 > (8723) 7.00583755970001E-02 > (8723) 3 > (8723) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -4.7300 0.7300 0.0000 N 0 0 0 0 0 0 -4.7300 -0.2400 0.0000 C 0 0 0 0 0 0 -3.8800 -0.7300 0.0000 N 0 0 0 0 0 0 -3.0300 -0.2400 0.0000 C 0 0 0 0 0 0 -3.0300 0.7300 0.0000 C 0 0 0 0 0 0 -3.8800 1.2200 0.0000 C 0 0 0 0 0 0 -3.8800 2.2000 0.0000 O 0 0 0 0 0 0 -1.3400 0.7300 0.0000 N 0 0 0 0 0 0 -1.3400 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1900 -0.7300 0.0000 N 0 0 0 0 0 0 -0.4900 -0.7300 0.0000 N 0 0 0 0 0 0 -0.4900 -1.7100 0.0000 C 0 0 0 0 0 0 0.3500 -2.2000 0.0000 C 0 0 0 0 0 0 1.2000 -1.7100 0.0000 C 0 0 0 0 0 0 1.2000 -0.7300 0.0000 C 0 0 0 0 0 0 0.3500 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4900 1.2200 0.0000 C 0 0 0 0 0 0 0.3500 0.7300 0.0000 C 0 0 0 0 0 0 1.2000 1.2200 0.0000 C 0 0 0 0 0 0 2.0500 0.7300 0.0000 O 0 0 0 0 0 0 1.2000 2.2000 0.0000 O 0 0 0 0 0 0 -3.8800 -1.7100 0.0000 C 0 0 0 0 0 0 -5.5700 -0.7300 0.0000 O 0 0 0 0 0 0 -12.2400 2.0200 0.0000 N 0 0 0 0 0 0 -11.3600 1.5900 0.0000 C 0 0 0 0 0 0 -11.1400 0.6400 0.0000 C 0 0 0 0 0 0 -11.7500 -0.1200 0.0000 C 0 0 0 0 0 0 -12.7300 -0.1200 0.0000 C 0 0 0 0 0 0 -13.3400 0.6400 0.0000 C 0 0 0 0 0 0 -13.1200 1.5900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 24 25 1 0 24 30 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > (8724) R870544 > (8724) C20H34N6O4 > (8724) 422.528015136719 > (8724) > (8724) 110 > (8724) D > (8724) 2 > (8724) MyriaScreenII > (8724) http://myriascreen.com/ > (8724) [nH]1c(n(c2c(c1=O)n(c(n2)N1CCCCC1)CCC(O)O)C)=O.N1CCCCCC1 > (8724) 7-(3,3-dihydroxypropyl)-3-methyl-8-piperidyl-1,3,7-trihydropurine-2,6-dione, a zaperhydroepine > (8724) 10 > (8724) 4 > (8724) 5 > (8724) -3.92044758796692 > (8724) 0.602836132049561 > (8724) 4 > (8724) 4 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 3.9000 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 1.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 4.7600 1.7500 0.0000 Cl 0 0 0 0 0 0 0.4300 1.2500 0.0000 O 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -2.1600 1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2500 0.0000 O 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -3.9000 1.7500 0.0000 O 0 0 0 0 0 0 -4.7600 1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 20 1 0 16 17 2 0 17 18 1 0 18 19 1 0 20 21 1 0 M END > (8725) R870803 > (8725) C15H15ClN2O3 > (8725) 306.748474121094 > (8725) > (8725) 110 > (8725) E > (8725) 2 > (8725) MyriaScreenII > (8725) http://myriascreen.com/ > (8725) N(C(Nc1ccc(cc1)Cl)=O)c1ccc(cc1OC)OC > (8725) N-(2,4-dimethoxyphenyl)[(4-chlorophenyl)amino]carboxamide > (8725) 5 > (8725) 4 > (8725) 2 > (8725) -4.36240434646606 > (8725) 4.03560066223145 > (8725) 3 > (8725) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 1.2500 -0.9600 0.0000 N 0 0 0 0 0 0 2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 2.0800 0.4800 0.0000 C 0 0 0 0 0 0 2.9100 0.9600 0.0000 C 0 0 0 0 0 0 3.7400 0.4800 0.0000 C 0 0 0 0 0 0 3.7400 -0.4800 0.0000 C 0 0 0 0 0 0 2.9100 -0.9600 0.0000 C 0 0 0 0 0 0 0.4200 0.4800 0.0000 O 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 S 0 0 0 0 0 0 -2.9100 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9100 0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 N 0 0 0 0 0 0 -3.7400 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 M END > (8726) R870919 > (8726) C11H11N3OS > (8726) 233.293960571289 > (8726) > (8726) 110 > (8726) F > (8726) 2 > (8726) MyriaScreenII > (8726) http://myriascreen.com/ > (8726) N(C(Nc1ccccc1)=O)c1scc(n1)C > (8726) N-(4-methyl(1,3-thiazol-2-yl))(phenylamino)carboxamide > (8726) 4 > (8726) 4 > (8726) 0 > (8726) -3.68020081520081 > (8726) 2.6618344783783 > (8726) 1 > (8726) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.9600 0.0000 N 0 0 0 0 0 0 -1.6700 0.4800 0.0000 C 0 0 0 0 0 0 -3.3400 0.4800 0.0000 C 0 0 0 0 0 0 -3.3400 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 -0.9600 0.0000 O 0 0 0 0 0 0 -1.6700 -0.4800 0.0000 N 0 0 0 0 0 0 -4.1700 -0.9600 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.9600 0.0000 N 0 0 0 0 0 0 1.6700 0.4800 0.0000 C 0 0 0 0 0 0 1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 2.5000 -0.9600 0.0000 C 0 0 0 0 0 0 3.3400 -0.4800 0.0000 C 0 0 0 0 0 0 3.3400 0.4800 0.0000 C 0 0 0 0 0 0 2.5000 0.9600 0.0000 C 0 0 0 0 0 0 4.1700 0.9600 0.0000 Cl 0 0 0 0 0 0 4.1700 -0.9600 0.0000 Cl 0 0 0 0 0 0 0.0000 -0.4800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 6 2 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 14 16 1 0 M END > (8727) R870978 > (8727) C11H9Cl2N3O2 > (8727) 286.116882324219 > (8727) > (8727) 110 > (8727) G > (8727) 2 > (8727) MyriaScreenII > (8727) http://myriascreen.com/ > (8727) N(c1noc(c1)C)C(Nc1ccc(c(c1)Cl)Cl)=O > (8727) [(3,4-dichlorophenyl)amino]-N-(5-methylisoxazol-3-yl)carboxamide > (8727) 5 > (8727) 4 > (8727) 0 > (8727) -4.03038501739502 > (8727) 3.66163182258606 > (8727) 2 > (8727) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -4.6100 1.2100 0.0000 O 0 0 0 0 0 0 -4.6100 0.2400 0.0000 C 0 0 0 0 0 0 -3.7700 -0.2400 0.0000 O 0 0 0 0 0 0 -2.9300 0.2400 0.0000 C 0 0 0 0 0 0 -2.9300 1.2100 0.0000 C 0 0 0 0 0 0 -2.1000 1.6900 0.0000 C 0 0 0 0 0 0 -1.2600 1.2100 0.0000 C 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 0.2400 0.0000 N 0 0 0 0 0 0 1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 2.1000 0.2400 0.0000 N 0 0 0 0 0 0 2.9300 -0.2400 0.0000 C 0 0 0 0 0 0 3.7700 0.2400 0.0000 C 0 0 0 0 0 0 4.6100 -0.2400 0.0000 C 0 0 0 0 0 0 4.6100 -1.2100 0.0000 C 0 0 0 0 0 0 3.7700 -1.6900 0.0000 C 0 0 0 0 0 0 2.9300 -1.2100 0.0000 C 0 0 0 0 0 0 1.2600 -1.2100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 20 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (8728) R871079 > (8728) C15H14N2O3 > (8728) 270.287841796875 > (8728) > (8728) 110 > (8728) H > (8728) 2 > (8728) MyriaScreenII > (8728) http://myriascreen.com/ > (8728) O1COc2c1ccc(c2)CNC(Nc1ccccc1)=O > (8728) N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)(phenylamino)carboxamide > (8728) 5 > (8728) 4 > (8728) 2 > (8728) -3.99709296226501 > (8728) 3.22352433204651 > (8728) 3 > (8728) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -5.2000 -1.7500 0.0000 C 0 0 0 0 0 0 -5.2000 -0.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -2.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 S 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 N 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 4.3300 0.7500 0.0000 C 0 0 0 0 0 0 5.2000 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 2.2500 0.0000 O 0 0 0 0 0 0 -2.6000 0.7500 0.0000 O 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 21 2 0 7 22 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 15 20 2 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (8729) R871591 > (8729) C17H19NO3S > (8729) 317.408813476563 > (8729) > (8729) 110 > (8729) A > (8729) 3 > (8729) MyriaScreenII > (8729) http://myriascreen.com/ > (8729) c1ccc(cc1)S(Nc1ccc(cc1)C(CCCC)=O)(=O)=O > (8729) 1-{4-[(phenylsulfonyl)amino]phenyl}pentan-1-one > (8729) 4 > (8729) 4 > (8729) 3 > (8729) -4.737961769104 > (8729) 4.41320991516113 > (8729) 3 > (8729) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -3.7600 0.0000 0.0000 C 0 0 0 0 0 0 -3.7600 -0.9600 0.0000 C 0 0 0 0 0 0 -2.9200 -1.4500 0.0000 N 0 0 0 0 0 0 -2.0900 -0.9600 0.0000 C 0 0 0 0 0 0 -2.0900 0.0000 0.0000 N 0 0 0 0 0 0 -2.9200 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 C 0 0 0 0 0 0 -1.2500 -1.4500 0.0000 N 0 0 0 0 0 0 0.4200 0.4800 0.0000 C 0 0 0 0 0 0 0.4200 1.4500 0.0000 O 0 0 0 0 0 0 1.2500 0.0000 0.0000 C 0 0 0 0 0 0 1.2500 -0.9600 0.0000 C 0 0 0 0 0 0 2.0900 -1.4500 0.0000 C 0 0 0 0 0 0 2.9200 -0.9600 0.0000 C 0 0 0 0 0 0 2.9200 0.0000 0.0000 C 0 0 0 0 0 0 2.0900 0.4800 0.0000 C 0 0 0 0 0 0 3.7600 -1.4500 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (8730) R872210 > (8730) C13H8FN3O > (8730) 241.224548339844 > (8730) > (8730) 110 > (8730) B > (8730) 3 > (8730) MyriaScreenII > (8730) http://myriascreen.com/ > (8730) c1cnc2n(c1)c(cn2)C(=O)c1ccc(cc1)F > (8730) 4-fluorophenyl 4-hydroimidazo[1,2-a]pyrimidin-3-yl ketone > (8730) 4 > (8730) 4 > (8730) 1 > (8730) -3.53037023544312 > (8730) 1.46978735923767 > (8730) 1 > (8730) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -3.6200 0.0000 0.0000 C 0 0 0 0 0 0 -3.6200 -0.9300 0.0000 C 0 0 0 0 0 0 -2.8100 -1.3900 0.0000 S 0 0 0 0 0 0 -2.0100 -0.9300 0.0000 C 0 0 0 0 0 0 -2.0100 0.0000 0.0000 N 0 0 0 0 0 0 -0.4000 0.0000 0.0000 C 0 0 0 0 0 0 -0.4000 -0.9300 0.0000 C 0 0 0 0 0 0 -1.2100 -1.3900 0.0000 N 0 0 0 0 0 0 0.4000 0.4600 0.0000 C 0 0 0 0 0 0 0.4000 1.3900 0.0000 O 0 0 0 0 0 0 1.2100 0.0000 0.0000 C 0 0 0 0 0 0 1.2100 -0.9300 0.0000 C 0 0 0 0 0 0 2.0100 -1.3900 0.0000 C 0 0 0 0 0 0 2.8100 -0.9300 0.0000 C 0 0 0 0 0 0 2.8100 0.0000 0.0000 C 0 0 0 0 0 0 2.0100 0.4600 0.0000 C 0 0 0 0 0 0 3.6200 -1.3900 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (8731) R872237 > (8731) C12H7FN2OS > (8731) 246.264862060547 > (8731) > (8731) 110 > (8731) C > (8731) 3 > (8731) MyriaScreenII > (8731) http://myriascreen.com/ > (8731) c1csc2n1c(cn2)C(=O)c1ccc(cc1)F > (8731) 4-fluorophenyl imidazo[2,1-b]1,3-thiazolin-5-yl ketone > (8731) 3 > (8731) 4 > (8731) 1 > (8731) -3.99448156356812 > (8731) 3.12601613998413 > (8731) 1 > (8731) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 1.2300 -0.9500 0.0000 C 0 0 0 0 0 0 1.2300 -1.8900 0.0000 C 0 0 0 0 0 0 2.0500 -2.3700 0.0000 N 0 0 0 0 0 0 2.8700 -1.8900 0.0000 C 0 0 0 0 0 0 2.8700 -0.9500 0.0000 N 0 0 0 0 0 0 2.0500 -0.4700 0.0000 C 0 0 0 0 0 0 2.0500 0.4700 0.0000 N 0 0 0 0 0 0 2.8700 0.9500 0.0000 C 0 0 0 0 0 0 2.8700 1.8900 0.0000 C 0 0 0 0 0 0 1.2300 1.8900 0.0000 C 0 0 0 0 0 0 1.2300 0.9500 0.0000 N 0 0 0 0 0 0 0.4100 2.3700 0.0000 C 0 0 0 0 0 0 3.6900 0.4700 0.0000 N 0 0 0 0 0 0 0.4100 -2.3700 0.0000 S 0 0 0 0 0 0 -0.4100 -1.8900 0.0000 C 0 0 0 0 0 0 -0.4100 -0.9500 0.0000 C 0 0 0 0 0 0 -1.2300 -0.4700 0.0000 C 0 0 0 0 0 0 -1.2300 0.4700 0.0000 C 0 0 0 0 0 0 -2.0500 0.9500 0.0000 C 0 0 0 0 0 0 -2.8700 0.4700 0.0000 C 0 0 0 0 0 0 -2.8700 -0.4700 0.0000 C 0 0 0 0 0 0 -2.0500 -0.9500 0.0000 C 0 0 0 0 0 0 -3.6900 0.9500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 12 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (8732) R873322 > (8732) C17H15N5S > (8732) 321.405792236328 > (8732) > (8732) 110 > (8732) D > (8732) 3 > (8732) MyriaScreenII > (8732) http://myriascreen.com/ > (8732) c12c(ncnc1n1c(cc(n1)C)N)scc2c1ccc(cc1)C > (8732) 3-methyl-1-[5-(4-methylphenyl)thiopheno[3,2-e]pyrimidin-4-yl]pyrazole-5-ylamin e > (8732) 5 > (8732) 4 > (8732) 0 > (8732) -4.83715915679932 > (8732) 4.57505369186401 > (8732) 0 > (8732) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.9600 0.0000 C 0 0 0 0 0 0 0.0000 -1.9100 0.0000 C 0 0 0 0 0 0 0.8300 -2.3900 0.0000 N 0 0 0 0 0 0 1.6600 -1.9100 0.0000 C 0 0 0 0 0 0 1.6600 -0.9600 0.0000 N 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 N 0 0 0 0 0 0 1.6600 0.9600 0.0000 C 0 0 0 0 0 0 1.6600 1.9100 0.0000 C 0 0 0 0 0 0 0.0000 1.9100 0.0000 C 0 0 0 0 0 0 0.0000 0.9600 0.0000 N 0 0 0 0 0 0 2.4800 2.3900 0.0000 C 0 0 0 0 0 0 3.3100 1.9100 0.0000 N 0 0 0 0 0 0 2.4800 0.4800 0.0000 N 0 0 0 0 0 0 3.3100 0.9600 0.0000 C 0 0 0 0 0 0 4.1400 0.4800 0.0000 N 0 0 0 0 0 0 4.9700 0.9600 0.0000 C 0 0 0 0 0 0 4.1400 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -2.3900 0.0000 S 0 0 0 0 0 0 -1.6600 -1.9100 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9600 0.0000 C 0 0 0 0 0 0 -2.4800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.4800 0.4800 0.0000 C 0 0 0 0 0 0 -3.3100 0.9600 0.0000 C 0 0 0 0 0 0 -4.1400 0.4800 0.0000 C 0 0 0 0 0 0 -4.1400 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3100 -0.9600 0.0000 C 0 0 0 0 0 0 -4.9700 -0.9600 0.0000 C 0 0 0 0 0 0 -4.9700 0.9600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 14 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 3 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 29 1 0 26 27 2 0 26 28 1 0 M END > (8733) R873330 > (8733) C21H19N7S > (8733) 401.495025634766 > (8733) > (8733) 110 > (8733) E > (8733) 3 > (8733) MyriaScreenII > (8733) http://myriascreen.com/ > (8733) c12c(ncnc1n1c(c(cn1)C#N)/N=C (C)C)scc2c1ccc(c(c1)C)C > (8733) 5-[(1E)-2-(dimethylamino)-1-azavinyl]-1-[5-(3,4-dimethylphenyl)thiopheno[3,2-e ]pyrimidin-4-yl]pyrazole-4-carbonitrile > (8733) 7 > (8733) 4 > (8733) 1 > (8733) -5.3535041809082 > (8733) 4.53992557525635 > (8733) 0 > (8733) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 0.8200 -0.9400 0.0000 C 0 0 0 0 0 0 0.8200 -1.8900 0.0000 C 0 0 0 0 0 0 1.6400 -2.3600 0.0000 N 0 0 0 0 0 0 2.4500 -1.8900 0.0000 C 0 0 0 0 0 0 2.4500 -0.9400 0.0000 N 0 0 0 0 0 0 1.6400 -0.4700 0.0000 C 0 0 0 0 0 0 1.6400 0.4700 0.0000 N 0 0 0 0 0 0 2.4500 0.9400 0.0000 N 0 0 0 0 0 0 2.4500 1.8900 0.0000 C 0 0 0 0 0 0 0.8200 1.8900 0.0000 C 0 0 0 0 0 0 0.8200 0.9400 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 N 0 0 0 0 0 0 3.2700 2.3600 0.0000 C 0 0 0 0 0 0 3.2700 -2.3600 0.0000 C 0 0 0 0 0 0 0.0000 -2.3600 0.0000 S 0 0 0 0 0 0 -0.8200 -1.8900 0.0000 C 0 0 0 0 0 0 -0.8200 -0.9400 0.0000 C 0 0 0 0 0 0 -1.6400 -0.4700 0.0000 C 0 0 0 0 0 0 -2.4500 -0.9400 0.0000 C 0 0 0 0 0 0 -2.4500 -1.8900 0.0000 C 0 0 0 0 0 0 -1.6400 -2.3600 0.0000 C 0 0 0 0 0 0 -3.2700 -2.3600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 9 10 1 0 9 13 1 0 10 11 2 0 11 12 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 M END > (8734) R873349 > (8734) C16H19N5S > (8734) 313.426574707031 > (8734) > (8734) 110 > (8734) F > (8734) 3 > (8734) MyriaScreenII > (8734) http://myriascreen.com/ > (8734) c12c(nc(nc1n1nc(cc1N)C)C)sc1c2CCC(C1)C > (8734) 1-(2,7-dimethyl(5,6,7,8-tetrahydrobenzo[b]thiopheno[3,2-e]pyrimidin-4-yl))-3-m ethylpyrazole-5-ylamine > (8734) 5 > (8734) 4 > (8734) 0 > (8734) -4.74782466888428 > (8734) 4.43157815933228 > (8734) 0 > (8734) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 29 0 0 0 0 0 0 0 0999 V2000 -0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -1.1900 0.0000 C 0 0 0 0 0 0 0.4100 -1.6700 0.0000 N 0 0 0 0 0 0 1.2400 -1.1900 0.0000 C 0 0 0 0 0 0 1.2400 -0.2400 0.0000 N 0 0 0 0 0 0 0.4100 0.2400 0.0000 C 0 0 0 0 0 0 0.4100 1.1900 0.0000 O 0 0 0 0 0 0 1.2400 1.6700 0.0000 C 0 0 0 0 0 0 2.0600 1.1900 0.0000 C 0 0 0 0 0 0 2.8900 1.6700 0.0000 C 0 0 0 0 0 0 2.8900 2.6200 0.0000 C 0 0 0 0 0 0 2.0600 3.0900 0.0000 C 0 0 0 0 0 0 1.2400 2.6200 0.0000 C 0 0 0 0 0 0 4.5300 2.6200 0.0000 O 0 0 0 0 0 0 4.5300 1.6700 0.0000 C 0 0 0 0 0 0 3.7100 1.1900 0.0000 O 0 0 0 0 0 0 -1.2400 -1.6700 0.0000 S 0 0 0 0 0 0 -2.0600 -1.1900 0.0000 C 0 0 0 0 0 0 -2.0600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.8900 -1.6700 0.0000 C 0 0 0 0 0 0 -3.7100 -1.1900 0.0000 C 0 0 0 0 0 0 -4.5300 -1.6700 0.0000 C 0 0 0 0 0 0 -4.5300 -2.6200 0.0000 C 0 0 0 0 0 0 -3.7100 -3.0900 0.0000 C 0 0 0 0 0 0 -2.8900 -2.6200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (8735) R873373 > (8735) C19H12N2O3S > (8735) 348.381958007813 > (8735) > (8735) 110 > (8735) G > (8735) 3 > (8735) MyriaScreenII > (8735) http://myriascreen.com/ > (8735) c12c(ncnc1Oc1cc3c(cc1)OCO3)sc(c2)c1ccccc1 > (8735) 4-(2H-benzo[3,4-d]1,3-dioxolen-5-yloxy)-6-phenylthiopheno[2,3-d]pyrimidine > (8735) 5 > (8735) 4 > (8735) 2 > (8735) -4.7389931678772 > (8735) 3.79695296287537 > (8735) 3 > (8735) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 29 0 0 0 0 0 0 0 0999 V2000 -1.6100 -0.9300 0.0000 C 0 0 0 0 0 0 -1.6100 -1.8600 0.0000 C 0 0 0 0 0 0 -0.8100 -2.3200 0.0000 N 0 0 0 0 0 0 0.0000 -1.8600 0.0000 C 0 0 0 0 0 0 0.0000 -0.9300 0.0000 N 0 0 0 0 0 0 -0.8100 -0.4600 0.0000 C 0 0 0 0 0 0 -0.8100 0.4600 0.0000 N 0 0 0 0 0 0 0.0000 0.9300 0.0000 C 0 0 0 0 0 0 0.8100 0.4600 0.0000 C 0 0 0 0 0 0 1.6100 0.9300 0.0000 C 0 0 0 0 0 0 2.4200 0.4600 0.0000 C 0 0 0 0 0 0 3.2200 0.9300 0.0000 C 0 0 0 0 0 0 3.2200 1.8600 0.0000 C 0 0 0 0 0 0 2.4200 2.3200 0.0000 C 0 0 0 0 0 0 1.6100 1.8600 0.0000 C 0 0 0 0 0 0 4.8300 1.8600 0.0000 O 0 0 0 0 0 0 4.8300 0.9300 0.0000 C 0 0 0 0 0 0 4.0300 0.4600 0.0000 O 0 0 0 0 0 0 0.8100 -2.3200 0.0000 C 0 0 0 0 0 0 -2.4200 -2.3200 0.0000 S 0 0 0 0 0 0 -3.2200 -1.8600 0.0000 C 0 0 0 0 0 0 -3.2200 -0.9300 0.0000 C 0 0 0 0 0 0 -4.8300 -0.9300 0.0000 C 0 0 0 0 0 0 -4.8300 -1.8600 0.0000 C 0 0 0 0 0 0 -4.0300 -2.3200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 4 19 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 20 21 1 0 21 22 2 0 21 25 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (8736) R873403 > (8736) C19H19N3O2S > (8736) 353.444885253906 > (8736) > (8736) 110 > (8736) H > (8736) 3 > (8736) MyriaScreenII > (8736) http://myriascreen.com/ > (8736) c12c(nc(nc1NCCc1cc3c(cc1)OCO3)C)sc1c2CCC1 > (8736) (2-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)ethyl)(2-methyl(5,6,7-trihydrocyclopenta[ 2,1-d]pyrimidino[4,5-b]thiophen-4-yl))amine > (8736) 5 > (8736) 4 > (8736) 3 > (8736) -5.02788257598877 > (8736) 4.8618860244751 > (8736) 2 > (8736) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 -1.9100 0.0000 C 0 0 0 0 0 0 0.0000 -2.3900 0.0000 N 0 0 0 0 0 0 0.8300 -1.9100 0.0000 C 0 0 0 0 0 0 0.8300 -0.9600 0.0000 N 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 N 0 0 0 0 0 0 0.8300 0.9600 0.0000 C 0 0 0 0 0 0 1.6600 0.4800 0.0000 C 0 0 0 0 0 0 2.4800 0.9600 0.0000 C 0 0 0 0 0 0 3.3100 0.4800 0.0000 C 0 0 0 0 0 0 4.1400 0.9600 0.0000 C 0 0 0 0 0 0 4.1400 1.9100 0.0000 C 0 0 0 0 0 0 3.3100 2.3900 0.0000 C 0 0 0 0 0 0 2.4800 1.9100 0.0000 C 0 0 0 0 0 0 5.8000 1.9100 0.0000 O 0 0 0 0 0 0 5.8000 0.9600 0.0000 C 0 0 0 0 0 0 4.9700 0.4800 0.0000 O 0 0 0 0 0 0 -1.6600 -2.3900 0.0000 S 0 0 0 0 0 0 -2.4800 -1.9100 0.0000 C 0 0 0 0 0 0 -2.4800 -0.9600 0.0000 C 0 0 0 0 0 0 -3.3100 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3100 0.4800 0.0000 C 0 0 0 0 0 0 -4.1400 0.9600 0.0000 C 0 0 0 0 0 0 -4.9700 0.4800 0.0000 C 0 0 0 0 0 0 -4.9700 -0.4800 0.0000 C 0 0 0 0 0 0 -4.1400 -0.9600 0.0000 C 0 0 0 0 0 0 -5.8000 0.9600 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 28 1 0 26 27 2 0 M END > (8737) R873462 > (8737) C21H16FN3O2S > (8737) 393.441467285156 > (8737) > (8737) 110 > (8737) A > (8737) 4 > (8737) MyriaScreenII > (8737) http://myriascreen.com/ > (8737) c12c(ncnc1NCCc1cc3c(cc1)OCO3)scc2c1ccc(cc1)F > (8737) (2-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)ethyl)[5-(4-fluorophenyl)thiopheno[3,2-e] pyrimidin-4-yl]amine > (8737) 5 > (8737) 4 > (8737) 3 > (8737) -5.35524988174438 > (8737) 5.48080253601074 > (8737) 2 > (8737) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 0.8200 -1.1900 0.0000 C 0 0 0 0 0 0 1.6500 -1.6600 0.0000 N 0 0 0 0 0 0 2.4700 -1.1900 0.0000 C 0 0 0 0 0 0 2.4700 -0.2400 0.0000 N 0 0 0 0 0 0 1.6500 0.2400 0.0000 C 0 0 0 0 0 0 1.6500 1.1900 0.0000 O 0 0 0 0 0 0 3.2900 0.2400 0.0000 N 0 0 0 0 0 0 3.2900 1.1900 0.0000 C 0 0 0 0 0 0 4.1100 1.6600 0.0000 C 0 0 0 0 0 0 4.9400 0.2400 0.0000 C 0 0 0 0 0 0 4.1100 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.6600 0.0000 S 0 0 0 0 0 0 -0.8200 -1.1900 0.0000 C 0 0 0 0 0 0 -0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6500 0.2400 0.0000 C 0 0 0 0 0 0 -2.4700 -0.2400 0.0000 C 0 0 0 0 0 0 -3.2900 0.2400 0.0000 C 0 0 0 0 0 0 -3.2900 1.1900 0.0000 C 0 0 0 0 0 0 -2.4700 1.6600 0.0000 C 0 0 0 0 0 0 -1.6500 1.1900 0.0000 C 0 0 0 0 0 0 -2.4700 2.6100 0.0000 O 0 0 0 0 0 0 -1.6500 3.0900 0.0000 C 0 0 0 0 0 0 -4.1100 1.6600 0.0000 O 0 0 0 0 0 0 -4.9400 1.1900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 12 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 24 1 0 20 21 2 0 20 22 1 0 22 23 1 0 24 25 1 0 M END > (8738) R873632 > (8738) C18H15N3O3S > (8738) 353.401519775391 > (8738) > (8738) 110 > (8738) B > (8738) 4 > (8738) MyriaScreenII > (8738) http://myriascreen.com/ > (8738) c12c(ncn(c1=O)n1cccc1)scc2c1ccc(c(c1)OC)OC > (8738) 5-(3,4-dimethoxyphenyl)-3-pyrrolyl-3-hydrothiopheno[2,3-d]pyrimidin-4-one > (8738) 6 > (8738) 4 > (8738) 3 > (8738) -4.68632745742798 > (8738) 3.65391635894775 > (8738) 3 > (8738) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -1.6100 -0.2300 0.0000 C 0 0 0 0 0 0 -1.6100 -1.1600 0.0000 C 0 0 0 0 0 0 -0.8100 -1.6300 0.0000 S 0 0 0 0 0 0 0.0000 -1.1600 0.0000 C 0 0 0 0 0 0 0.0000 -0.2300 0.0000 C 0 0 0 0 0 0 0.8000 0.2400 0.0000 C 0 0 0 0 0 0 1.6100 -0.2300 0.0000 N 0 0 0 0 0 0 1.6100 -1.1600 0.0000 C 0 0 0 0 0 0 0.8000 -1.6300 0.0000 N 0 0 0 0 0 0 2.4200 -1.6300 0.0000 C 0 0 0 0 0 0 0.8000 1.1600 0.0000 S 0 0 0 0 0 0 1.6100 1.6300 0.0000 C 0 0 0 0 0 0 2.4200 1.1600 0.0000 C 0 0 0 0 0 0 3.2300 1.6300 0.0000 O 0 0 0 0 0 0 2.4200 0.2300 0.0000 C 0 0 0 0 0 0 -2.4200 -1.6300 0.0000 C 0 0 0 0 0 0 -3.2300 -1.1600 0.0000 C 0 0 0 0 0 0 -3.2300 -0.2300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 16 17 1 0 17 18 1 0 M END > (8739) R873772 > (8739) C13H14N2OS2 > (8739) 278.399047851563 > (8739) > (8739) 110 > (8739) C > (8739) 4 > (8739) MyriaScreenII > (8739) http://myriascreen.com/ > (8739) c12c(sc3c2c(nc(n3)C)SCC(=O)C)CCC1 > (8739) 1-(2-methyl-5,6,7-trihydrocyclopenta[2,1-b]pyrimidino[5,6-d]thiophen-4-ylthio) acetone > (8739) 3 > (8739) 4 > (8739) 3 > (8739) -4.17393112182617 > (8739) 2.94115114212036 > (8739) 1 > (8739) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 0.8200 -0.7100 0.0000 C 0 0 0 0 0 0 0.8200 -1.6600 0.0000 C 0 0 0 0 0 0 1.6400 -2.1300 0.0000 N 0 0 0 0 0 0 2.4600 -1.6600 0.0000 C 0 0 0 0 0 0 2.4600 -0.7100 0.0000 N 0 0 0 0 0 0 1.6400 -0.2400 0.0000 C 0 0 0 0 0 0 1.6400 0.7100 0.0000 O 0 0 0 0 0 0 3.2900 -0.2400 0.0000 N 0 0 0 0 0 0 4.1100 -0.7100 0.0000 C 0 0 0 0 0 0 4.9300 -0.2400 0.0000 C 0 0 0 0 0 0 4.1100 1.1900 0.0000 C 0 0 0 0 0 0 3.2900 0.7100 0.0000 C 0 0 0 0 0 0 0.0000 -2.1300 0.0000 S 0 0 0 0 0 0 -0.8200 -1.6600 0.0000 C 0 0 0 0 0 0 -0.8200 -0.7100 0.0000 C 0 0 0 0 0 0 -1.6400 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6400 0.7100 0.0000 C 0 0 0 0 0 0 -2.4600 1.1900 0.0000 C 0 0 0 0 0 0 -3.2900 0.7100 0.0000 C 0 0 0 0 0 0 -3.2900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.4600 -0.7100 0.0000 C 0 0 0 0 0 0 -4.1100 1.1900 0.0000 C 0 0 0 0 0 0 -4.9300 0.7100 0.0000 C 0 0 0 0 0 0 -4.1100 2.1300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 12 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 22 24 1 0 M END > (8740) R873861 > (8740) C19H17N3OS > (8740) 335.429595947266 > (8740) > (8740) 110 > (8740) D > (8740) 4 > (8740) MyriaScreenII > (8740) http://myriascreen.com/ > (8740) c12c(ncn(c1=O)n1cccc1)scc2c1ccc(cc1)C(C)C > (8740) 5-[4-(methylethyl)phenyl]-3-pyrrolyl-3-hydrothiopheno[2,3-d]pyrimidin-4-one > (8740) 4 > (8740) 4 > (8740) 0 > (8740) -5.27525568008423 > (8740) 5.52958536148071 > (8740) 1 > (8740) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -0.8200 -1.1800 0.0000 C 0 0 0 0 0 0 -0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 0.8200 -1.1800 0.0000 C 0 0 0 0 0 0 0.0000 -1.6600 0.0000 S 0 0 0 0 0 0 1.6400 -1.6600 0.0000 N 0 0 0 0 0 0 2.4600 -1.1800 0.0000 C 0 0 0 0 0 0 2.4600 -0.2400 0.0000 N 0 0 0 0 0 0 1.6400 0.2400 0.0000 C 0 0 0 0 0 0 1.6400 1.1800 0.0000 N 0 0 0 0 0 0 2.4600 1.6600 0.0000 C 0 0 0 0 0 0 2.4600 2.6000 0.0000 C 0 0 0 0 0 0 0.8200 2.6000 0.0000 C 0 0 0 0 0 0 0.8200 1.6600 0.0000 N 0 0 0 0 0 0 0.0000 3.0800 0.0000 C 0 0 0 0 0 0 3.2800 1.1800 0.0000 C 0 0 0 0 0 0 3.2800 -1.6600 0.0000 C 0 0 0 0 0 0 -1.6400 -1.6600 0.0000 C 0 0 0 0 0 0 -2.4600 -1.1800 0.0000 C 0 0 0 0 0 0 -3.2800 -1.6600 0.0000 C 0 0 0 0 0 0 -3.2800 -2.6000 0.0000 C 0 0 0 0 0 0 -2.4600 -3.0800 0.0000 C 0 0 0 0 0 0 -1.6400 -2.6000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 7 17 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 15 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (8741) R874140 > (8741) C18H16N4S > (8741) 320.417999267578 > (8741) > (8741) 110 > (8741) E > (8741) 4 > (8741) MyriaScreenII > (8741) http://myriascreen.com/ > (8741) c1(cc2c(s1)nc(nc2n1c(cc(n1)C)C)C)c1ccccc1 > (8741) 4-(3,5-dimethylpyrazolyl)-2-methyl-6-phenylthiopheno[2,3-d]pyrimidine > (8741) 4 > (8741) 4 > (8741) 0 > (8741) -5.09562301635742 > (8741) 5.00884532928467 > (8741) 0 > (8741) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -1.6400 -0.4700 0.0000 C 0 0 0 0 0 0 -1.6400 0.4700 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 C 0 0 0 0 0 0 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8200 -0.9400 0.0000 S 0 0 0 0 0 0 0.8200 -0.9400 0.0000 N 0 0 0 0 0 0 1.6400 -0.4700 0.0000 C 0 0 0 0 0 0 1.6400 0.4700 0.0000 N 0 0 0 0 0 0 0.8200 0.9400 0.0000 C 0 0 0 0 0 0 0.8200 1.8900 0.0000 N 0 0 0 0 0 0 1.6400 2.3600 0.0000 C 0 0 0 0 0 0 2.4500 1.8900 0.0000 C 0 0 0 0 0 0 2.4500 0.9400 0.0000 O 0 0 0 0 0 0 3.2700 0.4700 0.0000 C 0 0 0 0 0 0 4.0900 0.9400 0.0000 C 0 0 0 0 0 0 3.2700 2.3600 0.0000 C 0 0 0 0 0 0 -2.4500 -0.9400 0.0000 C 0 0 0 0 0 0 -3.2700 -0.4700 0.0000 C 0 0 0 0 0 0 -4.0900 -0.9400 0.0000 C 0 0 0 0 0 0 -4.0900 -1.8900 0.0000 C 0 0 0 0 0 0 -3.2700 -2.3600 0.0000 C 0 0 0 0 0 0 -2.4500 -1.8900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (8742) R874159 > (8742) C17H13N3OS > (8742) 307.375854492188 > (8742) > (8742) 110 > (8742) F > (8742) 4 > (8742) MyriaScreenII > (8742) http://myriascreen.com/ > (8742) c1(cc2c(s1)ncnc2NCc1occc1)c1ccccc1 > (8742) (2-furylmethyl)(6-phenylthiopheno[3,2-e]pyrimidin-4-yl)amine > (8742) 4 > (8742) 4 > (8742) 2 > (8742) -4.91972208023071 > (8742) 5.08539581298828 > (8742) 1 > (8742) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 28 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.6600 0.0000 C 0 0 0 0 0 0 0.0000 -2.6100 0.0000 C 0 0 0 0 0 0 0.8200 -3.0900 0.0000 N 0 0 0 0 0 0 1.6500 -2.6100 0.0000 C 0 0 0 0 0 0 1.6500 -1.6600 0.0000 N 0 0 0 0 0 0 0.8200 -1.1900 0.0000 C 0 0 0 0 0 0 0.8200 -0.2400 0.0000 O 0 0 0 0 0 0 1.6500 0.2400 0.0000 C 0 0 0 0 0 0 2.4700 -0.2400 0.0000 C 0 0 0 0 0 0 3.2900 0.2400 0.0000 C 0 0 0 0 0 0 3.2900 1.1900 0.0000 C 0 0 0 0 0 0 2.4700 1.6600 0.0000 C 0 0 0 0 0 0 1.6500 1.1900 0.0000 C 0 0 0 0 0 0 0.8200 1.6600 0.0000 C 0 0 0 0 0 0 0.8200 2.6100 0.0000 C 0 0 0 0 0 0 1.6500 3.0900 0.0000 C 0 0 0 0 0 0 2.4700 2.6100 0.0000 C 0 0 0 0 0 0 2.4700 -3.0900 0.0000 C 0 0 0 0 0 0 -0.8200 -3.0900 0.0000 S 0 0 0 0 0 0 -1.6500 -2.6100 0.0000 C 0 0 0 0 0 0 -1.6500 -1.6600 0.0000 C 0 0 0 0 0 0 -3.2900 -1.6600 0.0000 C 0 0 0 0 0 0 -3.2900 -2.6100 0.0000 C 0 0 0 0 0 0 -2.4700 -3.0900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 18 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 19 20 1 0 20 21 2 0 20 24 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (8743) R874183 > (8743) C20H16N2OS > (8743) 332.425933837891 > (8743) > (8743) 110 > (8743) G > (8743) 4 > (8743) MyriaScreenII > (8743) http://myriascreen.com/ > (8743) c12c(nc(nc1Oc1cccc3c1cccc3)C)sc1c2CCC1 > (8743) 2-methyl-4-naphthyloxy-5,6,7-trihydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophe ne > (8743) 3 > (8743) 4 > (8743) 2 > (8743) -5.3417329788208 > (8743) 5.53286790847778 > (8743) 1 > (8743) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -0.4100 -0.9400 0.0000 C 0 0 0 0 0 0 -0.4100 -1.8800 0.0000 C 0 0 0 0 0 0 0.4100 -2.3600 0.0000 N 0 0 0 0 0 0 1.2200 -1.8800 0.0000 C 0 0 0 0 0 0 1.2200 -0.9400 0.0000 N 0 0 0 0 0 0 0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 0.4100 0.4700 0.0000 N 0 0 0 0 0 0 1.2200 0.9400 0.0000 C 0 0 0 0 0 0 2.0400 0.4700 0.0000 C 0 0 0 0 0 0 2.8600 0.9400 0.0000 C 0 0 0 0 0 0 2.8600 1.8800 0.0000 C 0 0 0 0 0 0 2.0400 2.3600 0.0000 C 0 0 0 0 0 0 1.2200 1.8800 0.0000 C 0 0 0 0 0 0 3.6700 2.3600 0.0000 F 0 0 0 0 0 0 2.0400 -2.3600 0.0000 C 0 0 0 0 0 0 -1.2200 -2.3600 0.0000 S 0 0 0 0 0 0 -2.0400 -1.8800 0.0000 C 0 0 0 0 0 0 -2.0400 -0.9400 0.0000 C 0 0 0 0 0 0 -3.6700 -0.9400 0.0000 C 0 0 0 0 0 0 -3.6700 -1.8800 0.0000 C 0 0 0 0 0 0 -2.8600 -2.3600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 1 0 17 18 2 0 17 21 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (8744) R874272 > (8744) C16H14FN3S > (8744) 299.371795654297 > (8744) > (8744) 110 > (8744) H > (8744) 4 > (8744) MyriaScreenII > (8744) http://myriascreen.com/ > (8744) c12c(nc(nc1Nc1ccc(cc1)F)C)sc1c2CCC1 > (8744) (4-fluorophenyl)(2-methyl(5,6,7-trihydrocyclopenta[2,1-d]pyrimidino[4,5-b]thio phen-4-yl))amine > (8744) 3 > (8744) 4 > (8744) 0 > (8744) -4.4488353729248 > (8744) 3.7313289642334 > (8744) 0 > (8744) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 36 0 0 0 0 0 0 0 0999 V2000 0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 0.8300 -1.9200 0.0000 C 0 0 0 0 0 0 1.6600 -2.4000 0.0000 N 0 0 0 0 0 0 2.5000 -1.9200 0.0000 C 0 0 0 0 0 0 2.5000 -0.9600 0.0000 N 0 0 0 0 0 0 1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 1.6600 0.4800 0.0000 N 0 0 0 0 0 0 2.5000 0.9600 0.0000 C 0 0 0 0 0 0 3.3300 0.4800 0.0000 C 0 0 0 0 0 0 4.1600 0.9600 0.0000 C 0 0 0 0 0 0 4.1600 1.9200 0.0000 C 0 0 0 0 0 0 3.3300 2.4000 0.0000 C 0 0 0 0 0 0 2.5000 1.9200 0.0000 C 0 0 0 0 0 0 5.8300 1.9200 0.0000 O 0 0 0 0 0 0 5.8300 0.9600 0.0000 C 0 0 0 0 0 0 4.9900 0.4800 0.0000 O 0 0 0 0 0 0 0.0000 -2.4000 0.0000 S 0 0 0 0 0 0 -0.8300 -1.9200 0.0000 C 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 -0.9600 0.0000 C 0 0 0 0 0 0 -3.3300 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3300 0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 0.9600 0.0000 C 0 0 0 0 0 0 -1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -4.1600 0.9600 0.0000 C 0 0 0 0 0 0 -4.1600 1.9200 0.0000 C 0 0 0 0 0 0 -4.9900 2.4000 0.0000 C 0 0 0 0 0 0 -5.8300 1.9200 0.0000 C 0 0 0 0 0 0 -5.8300 0.9600 0.0000 C 0 0 0 0 0 0 -4.9900 0.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 26 27 2 0 26 31 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 M END > (8745) R875007 > (8745) C25H17N3O2S > (8745) 423.494995117188 > (8745) > (8745) 110 > (8745) A > (8745) 5 > (8745) MyriaScreenII > (8745) http://myriascreen.com/ > (8745) c12c(ncnc1Nc1cc3c(cc1)OCO3)scc2c1ccc(cc1)c1ccccc1 > (8745) 2H-benzo[3,4-d]1,3-dioxolen-5-yl[5-(4-phenylphenyl)thiopheno[3,2-e]pyrimidin-4 -yl]amine > (8745) 5 > (8745) 4 > (8745) 0 > (8745) -5.56143712997437 > (8745) 5.29271984100342 > (8745) 2 > (8745) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.0600 0.7100 0.0000 C 0 0 0 0 0 0 -2.0600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2400 -0.7100 0.0000 N 0 0 0 0 0 0 -0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 0.7100 0.0000 N 0 0 0 0 0 0 -1.2400 1.1900 0.0000 C 0 0 0 0 0 0 -1.2400 2.1500 0.0000 O 0 0 0 0 0 0 0.4100 1.1900 0.0000 C 0 0 0 0 0 0 1.2400 0.7100 0.0000 C 0 0 0 0 0 0 2.0600 1.1900 0.0000 C 0 0 0 0 0 0 0.4100 -0.7100 0.0000 S 0 0 0 0 0 0 0.4100 -1.6700 0.0000 C 0 0 0 0 0 0 1.2400 -2.1400 0.0000 C 0 0 0 0 0 0 1.2400 -3.1000 0.0000 N 0 0 0 0 0 0 2.0600 -3.5700 0.0000 C 0 0 0 0 0 0 2.8900 -3.1000 0.0000 C 0 0 0 0 0 0 3.7200 -3.5700 0.0000 C 0 0 0 0 0 0 3.7200 -4.5300 0.0000 C 0 0 0 0 0 0 2.8900 -5.0100 0.0000 C 0 0 0 0 0 0 2.0600 -4.5300 0.0000 C 0 0 0 0 0 0 2.0600 -1.6700 0.0000 O 0 0 0 0 0 0 -2.8900 -0.7100 0.0000 S 0 0 0 0 0 0 -3.7200 -0.2400 0.0000 C 0 0 0 0 0 0 -3.7200 0.7200 0.0000 C 0 0 0 0 0 0 -5.3700 0.7200 0.0000 C 0 0 0 0 0 0 -5.3700 -0.2400 0.0000 C 0 0 0 0 0 0 -4.5400 -0.7100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 21 2 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 22 23 1 0 23 24 2 0 23 27 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (8746) R875201 > (8746) C20H25N3O2S2 > (8746) 403.569519042969 > (8746) > (8746) 110 > (8746) B > (8746) 5 > (8746) MyriaScreenII > (8746) http://myriascreen.com/ > (8746) c12c(nc(n(c1=O)CC=C)SCC(NC1CCCCC1)=O)sc1c2CCC1 > (8746) N-cyclohexyl-2-(4-oxo-3-prop-2-enyl(3,5,6,7-tetrahydrocyclopenta[2,1-d]pyrimid ino[4,5-b]thiophen-2-ylthio))acetamide > (8746) 5 > (8746) 4 > (8746) 6 > (8746) -5.38756227493286 > (8746) 5.30970859527588 > (8746) 2 > (8746) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -0.8200 -1.6600 0.0000 C 0 0 0 0 0 0 -0.8200 -2.6000 0.0000 C 0 0 0 0 0 0 0.0000 -3.0800 0.0000 N 0 0 0 0 0 0 0.8200 -2.6000 0.0000 C 0 0 0 0 0 0 0.8200 -1.6600 0.0000 N 0 0 0 0 0 0 0.0000 -1.1800 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 S 0 0 0 0 0 0 0.8200 0.2400 0.0000 C 0 0 0 0 0 0 0.8200 1.1800 0.0000 C 0 0 0 0 0 0 0.0000 1.6600 0.0000 O 0 0 0 0 0 0 1.6400 1.6600 0.0000 C 0 0 0 0 0 0 2.4600 1.1800 0.0000 C 0 0 0 0 0 0 3.2800 1.6600 0.0000 C 0 0 0 0 0 0 3.2800 2.6000 0.0000 C 0 0 0 0 0 0 2.4600 3.0800 0.0000 C 0 0 0 0 0 0 1.6400 2.6000 0.0000 C 0 0 0 0 0 0 4.1000 3.0800 0.0000 F 0 0 0 0 0 0 -1.6400 -3.0800 0.0000 S 0 0 0 0 0 0 -2.4600 -2.6000 0.0000 C 0 0 0 0 0 0 -2.4600 -1.6600 0.0000 C 0 0 0 0 0 0 -4.1000 -1.6600 0.0000 C 0 0 0 0 0 0 -4.1000 -2.6000 0.0000 C 0 0 0 0 0 0 -3.2800 -3.0800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 18 19 1 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (8747) R875228 > (8747) C17H13FN2OS2 > (8747) 344.433502197266 > (8747) > (8747) 110 > (8747) C > (8747) 5 > (8747) MyriaScreenII > (8747) http://myriascreen.com/ > (8747) c12c(ncnc1SCC(=O)c1ccc(cc1)F)sc1c2CCC1 > (8747) 1-(4-fluorophenyl)-2-(5,6,7-trihydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen -4-ylthio)ethan-1-one > (8747) 3 > (8747) 4 > (8747) 3 > (8747) -4.81239175796509 > (8747) 4.17304611206055 > (8747) 1 > (8747) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 -1.6200 0.2300 0.0000 C 0 0 0 0 0 0 -1.6200 -0.7000 0.0000 C 0 0 0 0 0 0 -0.8100 -1.1700 0.0000 N 0 0 0 0 0 0 0.0000 -0.7000 0.0000 C 0 0 0 0 0 0 0.0000 0.2300 0.0000 N 0 0 0 0 0 0 -0.8100 0.7000 0.0000 C 0 0 0 0 0 0 -0.8100 1.6400 0.0000 O 0 0 0 0 0 0 0.8100 0.7000 0.0000 C 0 0 0 0 0 0 1.6200 0.2300 0.0000 C 0 0 0 0 0 0 2.4300 0.7000 0.0000 C 0 0 0 0 0 0 2.4300 1.6400 0.0000 C 0 0 0 0 0 0 1.6200 2.1100 0.0000 C 0 0 0 0 0 0 0.8100 1.6400 0.0000 C 0 0 0 0 0 0 0.8100 -1.1700 0.0000 S 0 0 0 0 0 0 0.8100 -2.1000 0.0000 C 0 0 0 0 0 0 1.6200 -2.5700 0.0000 C 0 0 0 0 0 0 2.4300 -2.1000 0.0000 O 0 0 0 0 0 0 1.6200 -3.5100 0.0000 C 0 0 0 0 0 0 0.8100 -3.9800 0.0000 C 0 0 0 0 0 0 1.6200 -5.3800 0.0000 C 0 0 0 0 0 0 2.4300 -4.9100 0.0000 C 0 0 0 0 0 0 2.4300 -3.9800 0.0000 O 0 0 0 0 0 0 -2.4300 -1.1700 0.0000 S 0 0 0 0 0 0 -3.2400 -0.7000 0.0000 C 0 0 0 0 0 0 -3.2400 0.2300 0.0000 C 0 0 0 0 0 0 -4.8600 0.2300 0.0000 C 0 0 0 0 0 0 -4.8600 -0.7000 0.0000 C 0 0 0 0 0 0 -4.0500 -1.1700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 23 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 18 22 1 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 1 0 24 25 2 0 24 28 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > (8748) R875236 > (8748) C21H16N2O3S2 > (8748) 408.501708984375 > (8748) > (8748) 110 > (8748) D > (8748) 5 > (8748) MyriaScreenII > (8748) http://myriascreen.com/ > (8748) c12c(nc(n(c1=O)c1ccccc1)SCC(=O)c1ccco1)sc1c2CCC1 > (8748) 2-(2-(2-furyl)-2-oxoethylthio)-3-phenyl-3,5,6,7-tetrahydrocyclopenta[2,1-d]pyr imidino[4,5-b]thiophen-4-one > (8748) 5 > (8748) 4 > (8748) 4 > (8748) -5.04210424423218 > (8748) 3.95842719078064 > (8748) 3 > (8748) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 30 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.9500 0.0000 C 0 0 0 0 0 0 0.0000 -1.9100 0.0000 C 0 0 0 0 0 0 0.8300 -2.3800 0.0000 N 0 0 0 0 0 0 1.6500 -1.9100 0.0000 C 0 0 0 0 0 0 1.6500 -0.9500 0.0000 N 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 O 0 0 0 0 0 0 1.6500 0.9500 0.0000 C 0 0 0 0 0 0 2.4800 0.4800 0.0000 C 0 0 0 0 0 0 3.3000 0.9500 0.0000 C 0 0 0 0 0 0 3.3000 1.9100 0.0000 C 0 0 0 0 0 0 2.4800 2.3800 0.0000 C 0 0 0 0 0 0 1.6500 1.9100 0.0000 C 0 0 0 0 0 0 4.9500 1.9100 0.0000 O 0 0 0 0 0 0 4.9500 0.9500 0.0000 C 0 0 0 0 0 0 4.1300 0.4800 0.0000 O 0 0 0 0 0 0 -0.8300 -2.3800 0.0000 S 0 0 0 0 0 0 -1.6500 -1.9100 0.0000 C 0 0 0 0 0 0 -1.6500 -0.9500 0.0000 C 0 0 0 0 0 0 -2.4800 -0.4800 0.0000 C 0 0 0 0 0 0 -3.3000 -0.9500 0.0000 C 0 0 0 0 0 0 -4.1300 -0.4800 0.0000 C 0 0 0 0 0 0 -4.1300 0.4800 0.0000 C 0 0 0 0 0 0 -3.3000 0.9500 0.0000 C 0 0 0 0 0 0 -2.4800 0.4800 0.0000 C 0 0 0 0 0 0 -4.9500 0.9500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 16 1 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 M END > (8749) R875260 > (8749) C19H11ClN2O3S > (8749) 382.826721191406 > (8749) > (8749) 110 > (8749) E > (8749) 5 > (8749) MyriaScreenII > (8749) http://myriascreen.com/ > (8749) c12c(ncnc1Oc1cc3c(cc1)OCO3)scc2c1ccc(cc1)Cl > (8749) 4-(2H-benzo[3,4-d]1,3-dioxolen-5-yloxy)-5-(4-chlorophenyl)thiopheno[2,3-d]pyri midine > (8749) 5 > (8749) 4 > (8749) 2 > (8749) -4.94228076934814 > (8749) 4.195143699646 > (8749) 3 > (8749) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 0.8400 -0.3400 0.0000 C 0 0 0 0 0 0 0.8400 -1.3100 0.0000 C 0 0 0 0 0 0 1.6800 -1.7900 0.0000 N 0 0 0 0 0 0 2.5300 -1.3100 0.0000 C 0 0 0 0 0 0 2.5300 -0.3400 0.0000 N 0 0 0 0 0 0 1.6800 0.1500 0.0000 C 0 0 0 0 0 0 1.6800 1.1200 0.0000 N 0 0 0 0 0 0 2.5600 1.5400 0.0000 C 0 0 0 0 0 0 2.7800 2.4900 0.0000 C 0 0 0 0 0 0 2.1700 3.2500 0.0000 C 0 0 0 0 0 0 1.2000 3.2500 0.0000 C 0 0 0 0 0 0 0.5900 2.4900 0.0000 C 0 0 0 0 0 0 0.8100 1.5400 0.0000 C 0 0 0 0 0 0 3.3700 -1.7900 0.0000 C 0 0 0 0 0 0 0.0000 -1.7900 0.0000 S 0 0 0 0 0 0 -0.8400 -1.3100 0.0000 C 0 0 0 0 0 0 -0.8400 -0.3400 0.0000 C 0 0 0 0 0 0 -1.6800 -1.7900 0.0000 C 0 0 0 0 0 0 -2.5300 -1.3100 0.0000 C 0 0 0 0 0 0 -3.3700 -1.7900 0.0000 C 0 0 0 0 0 0 -3.3700 -2.7700 0.0000 C 0 0 0 0 0 0 -2.5300 -3.2500 0.0000 C 0 0 0 0 0 0 -1.6800 -2.7700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (8750) R875279 > (8750) C19H21N3S > (8750) 323.461975097656 > (8750) > (8750) 110 > (8750) F > (8750) 5 > (8750) MyriaScreenII > (8750) http://myriascreen.com/ > (8750) c12c(nc(nc1N1CCCCCC1)C)sc(c2)c1ccccc1 > (8750) 4-azaperhydroepinyl-2-methyl-6-phenylthiopheno[2,3-d]pyrimidine > (8750) 3 > (8750) 3 > (8750) 0 > (8750) -5.51328563690186 > (8750) 6.21030807495117 > (8750) 0 > (8750) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 0.8400 -1.9500 0.0000 C 0 0 0 0 0 0 1.6900 -2.4300 0.0000 N 0 0 0 0 0 0 2.5300 -1.9500 0.0000 C 0 0 0 0 0 0 2.5300 -0.9700 0.0000 N 0 0 0 0 0 0 1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 1.6900 0.4900 0.0000 N 0 0 0 0 0 0 2.5300 0.9700 0.0000 C 0 0 0 0 0 0 2.5300 1.9500 0.0000 C 0 0 0 0 0 0 1.6900 2.4300 0.0000 N 0 0 0 0 0 0 0.8400 1.9500 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 C 0 0 0 0 0 0 1.6900 3.4100 0.0000 C 0 0 0 0 0 0 0.8400 3.8900 0.0000 C 0 0 0 0 0 0 3.3700 -2.4300 0.0000 C 0 0 0 0 0 0 0.0000 -2.4300 0.0000 S 0 0 0 0 0 0 -0.8400 -1.9500 0.0000 C 0 0 0 0 0 0 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6900 -2.4300 0.0000 C 0 0 0 0 0 0 -2.5300 -1.9500 0.0000 C 0 0 0 0 0 0 -3.3700 -2.4300 0.0000 C 0 0 0 0 0 0 -3.3700 -3.4100 0.0000 C 0 0 0 0 0 0 -2.5300 -3.8900 0.0000 C 0 0 0 0 0 0 -1.6900 -3.4100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (8751) R875295 > (8751) C19H22N4S > (8751) 338.476654052734 > (8751) > (8751) 110 > (8751) G > (8751) 5 > (8751) MyriaScreenII > (8751) http://myriascreen.com/ > (8751) c12c(nc(nc1N1CCN(CC1)CC)C)sc(c2)c1ccccc1 > (8751) 4-(4-ethylpiperazinyl)-2-methyl-6-phenylthiopheno[2,3-d]pyrimidine > (8751) 4 > (8751) 4 > (8751) 0 > (8751) -5.12793636322021 > (8751) 4.64746713638306 > (8751) 0 > (8751) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 31 0 0 0 0 0 0 0 0999 V2000 0.4100 -0.9500 0.0000 C 0 0 0 0 0 0 0.4100 -1.9100 0.0000 C 0 0 0 0 0 0 1.2400 -2.3900 0.0000 N 0 0 0 0 0 0 2.0700 -1.9100 0.0000 C 0 0 0 0 0 0 2.0700 -0.9500 0.0000 N 0 0 0 0 0 0 1.2400 -0.4800 0.0000 C 0 0 0 0 0 0 1.2400 0.4800 0.0000 N 0 0 0 0 0 0 2.0700 0.9500 0.0000 C 0 0 0 0 0 0 2.0700 1.9100 0.0000 C 0 0 0 0 0 0 0.4100 1.9100 0.0000 N 0 0 0 0 0 0 0.4100 0.9500 0.0000 N 0 0 0 0 0 0 2.8900 2.3900 0.0000 C 0 0 0 0 0 0 3.7200 1.9100 0.0000 C 0 0 0 0 0 0 3.7200 0.9500 0.0000 C 0 0 0 0 0 0 2.8900 0.4800 0.0000 C 0 0 0 0 0 0 4.5500 0.4800 0.0000 C 0 0 0 0 0 0 4.5500 2.3900 0.0000 C 0 0 0 0 0 0 -0.4100 -2.3900 0.0000 S 0 0 0 0 0 0 -1.2400 -1.9100 0.0000 C 0 0 0 0 0 0 -1.2400 -0.9500 0.0000 C 0 0 0 0 0 0 -2.0700 -0.4800 0.0000 C 0 0 0 0 0 0 -2.8900 -0.9500 0.0000 C 0 0 0 0 0 0 -3.7200 -0.4800 0.0000 C 0 0 0 0 0 0 -3.7200 0.4800 0.0000 C 0 0 0 0 0 0 -2.8900 0.9500 0.0000 C 0 0 0 0 0 0 -2.0700 0.4800 0.0000 C 0 0 0 0 0 0 -4.5500 0.9500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 15 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 2 0 13 14 1 0 13 17 1 0 14 15 2 0 14 16 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 M END > (8752) R875678 > (8752) C20H14ClN5S > (8752) 391.883544921875 > (8752) > (8752) 110 > (8752) H > (8752) 5 > (8752) MyriaScreenII > (8752) http://myriascreen.com/ > (8752) c12c(ncnc1n1c3c(nn1)cc(c(c3)C)C)scc2c1ccc(cc1)Cl > (8752) 4-(5,6-dimethylbenzotriazolyl)-5-(4-chlorophenyl)thiopheno[2,3-d]pyrimidine > (8752) 5 > (8752) 4 > (8752) 0 > (8752) -5.66861534118652 > (8752) 5.94737434387207 > (8752) 0 > (8752) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -3.7200 1.1900 0.0000 S 0 0 0 0 0 0 -2.8900 1.6700 0.0000 C 0 0 0 0 0 0 -2.0600 1.1900 0.0000 C 0 0 0 0 0 0 -2.0600 0.2400 0.0000 O 0 0 0 0 0 0 -1.2400 1.6700 0.0000 N 0 0 0 0 0 0 -0.4100 1.1900 0.0000 C 0 0 0 0 0 0 0.4100 1.6700 0.0000 C 0 0 0 0 0 0 1.2400 1.1900 0.0000 C 0 0 0 0 0 0 1.2400 0.2400 0.0000 C 0 0 0 0 0 0 2.0600 -0.2400 0.0000 C 0 0 0 0 0 0 2.8900 0.2400 0.0000 C 0 0 0 0 0 0 2.8900 1.1900 0.0000 C 0 0 0 0 0 0 2.0600 1.6700 0.0000 C 0 0 0 0 0 0 3.7200 -0.2400 0.0000 O 0 0 0 0 0 0 4.5400 0.2400 0.0000 C 0 0 0 0 0 0 -4.5400 1.6700 0.0000 C 0 0 0 0 0 0 -4.5400 2.6200 0.0000 N 0 0 0 0 0 0 -3.7200 4.0500 0.0000 C 0 0 0 0 0 0 -4.5400 4.5300 0.0000 C 0 0 0 0 0 0 -4.5400 5.4800 0.0000 C 0 0 0 0 0 0 -3.7200 5.9600 0.0000 C 0 0 0 0 0 0 -2.8900 5.4800 0.0000 C 0 0 0 0 0 0 -2.8900 4.5300 0.0000 C 0 0 0 0 0 0 -5.3700 4.0500 0.0000 S 0 0 0 0 0 0 -5.3700 3.1000 0.0000 C 0 0 0 0 0 0 -6.1900 2.6200 0.0000 N 0 0 0 0 0 0 -5.3700 1.1900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 16 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 16 17 1 0 16 27 2 0 17 18 1 0 17 25 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 24 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 25 1 0 25 26 2 0 26 27 1 0 M END > (8753) R875708 > (8753) C19H18N4O2S2 > (8753) 398.509674072266 > (8753) > (8753) 110 > (8753) A > (8753) 6 > (8753) MyriaScreenII > (8753) http://myriascreen.com/ > (8753) S(CC(=O)NCCc1ccc(cc1)OC)c1n2c3c(cccc3)sc2nn1 > (8753) 2-(4-hydro-1,2,4-triazolo[3,4-b]benzothiazol-3-ylthio)-N-[2-(4-methoxyphenyl)e thyl]acetamide > (8753) 6 > (8753) 3 > (8753) 5 > (8753) -5.64561319351196 > (8753) 6.18337726593018 > (8753) 2 > (8753) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -2.1200 0.7300 0.0000 S 0 0 0 0 0 0 -1.2700 1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 0.7300 0.0000 C 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 O 0 0 0 0 0 0 0.4200 1.2200 0.0000 N 0 0 0 0 0 0 1.2700 0.7300 0.0000 C 0 0 0 0 0 0 2.1200 1.2200 0.0000 C 0 0 0 0 0 0 2.9600 0.7300 0.0000 C 0 0 0 0 0 0 2.9600 -0.2400 0.0000 C 0 0 0 0 0 0 3.8100 -0.7300 0.0000 C 0 0 0 0 0 0 4.6600 -0.2400 0.0000 C 0 0 0 0 0 0 4.6600 0.7300 0.0000 C 0 0 0 0 0 0 3.8100 1.2200 0.0000 C 0 0 0 0 0 0 5.5000 -0.7300 0.0000 O 0 0 0 0 0 0 6.3500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9600 1.2200 0.0000 C 0 0 0 0 0 0 -2.9600 2.2000 0.0000 N 0 0 0 0 0 0 -4.6600 2.2000 0.0000 N 0 0 0 0 0 0 -4.6600 1.2200 0.0000 C 0 0 0 0 0 0 -3.8100 0.7300 0.0000 N 0 0 0 0 0 0 -3.8100 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6600 -0.7300 0.0000 C 0 0 0 0 0 0 -5.5000 -0.2400 0.0000 C 0 0 0 0 0 0 -5.5000 0.7300 0.0000 C 0 0 0 0 0 0 -6.3500 -0.7300 0.0000 C 0 0 0 0 0 0 -4.6600 -1.7100 0.0000 C 0 0 0 0 0 0 -3.8100 -2.2000 0.0000 C 0 0 0 0 0 0 -2.9600 -1.7100 0.0000 C 0 0 0 0 0 0 -2.9600 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 2 0 21 29 1 0 22 23 1 0 22 26 1 0 23 24 2 0 23 25 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (8754) R875732 > (8754) C22H22N4O2S > (8754) 406.508453369141 > (8754) > (8754) 110 > (8754) B > (8754) 6 > (8754) MyriaScreenII > (8754) http://myriascreen.com/ > (8754) S(CC(=O)NCCc1ccc(cc1)OC)c1nnc2n1c1c(c(c2)C)cccc1 > (8754) N-[2-(4-methoxyphenyl)ethyl]-2-(5-methyl(10-hydro-1,2,4-triazolo[4,3-a]quinoli nylthio))acetamide > (8754) 6 > (8754) 3 > (8754) 5 > (8754) -5.80906105041504 > (8754) 6.31245422363281 > (8754) 2 > (8754) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -0.8200 -1.4200 0.0000 C 0 0 0 0 0 0 -0.8200 -2.3700 0.0000 C 0 0 0 0 0 0 0.0000 -2.8400 0.0000 N 0 0 0 0 0 0 0.8200 -2.3700 0.0000 C 0 0 0 0 0 0 0.8200 -1.4200 0.0000 N 0 0 0 0 0 0 0.0000 -0.9500 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0.8200 0.4700 0.0000 C 0 0 0 0 0 0 0.8200 1.4200 0.0000 C 0 0 0 0 0 0 1.6400 1.8900 0.0000 C 0 0 0 0 0 0 2.4600 1.4200 0.0000 C 0 0 0 0 0 0 2.4600 0.4700 0.0000 C 0 0 0 0 0 0 1.6400 0.0000 0.0000 C 0 0 0 0 0 0 3.2800 1.8900 0.0000 C 0 0 0 0 0 0 4.1000 1.4200 0.0000 C 0 0 0 0 0 0 3.2800 2.8400 0.0000 C 0 0 0 0 0 0 1.6400 -2.8400 0.0000 C 0 0 0 0 0 0 -1.6400 -2.8400 0.0000 S 0 0 0 0 0 0 -2.4600 -2.3700 0.0000 C 0 0 0 0 0 0 -2.4600 -1.4200 0.0000 C 0 0 0 0 0 0 -4.1000 -1.4200 0.0000 C 0 0 0 0 0 0 -4.1000 -2.3700 0.0000 C 0 0 0 0 0 0 -3.2800 -2.8400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 14 16 1 0 18 19 1 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (8755) R875740 > (8755) C19H20N2OS > (8755) 324.446685791016 > (8755) > (8755) 110 > (8755) C > (8755) 6 > (8755) MyriaScreenII > (8755) http://myriascreen.com/ > (8755) c12c(nc(nc1Oc1ccc(cc1)C(C)C)C)sc1c2CCC1 > (8755) 2-methyl-4-[4-(methylethyl)phenoxy]-5,6,7-trihydrocyclopenta[2,1-d]pyrimidino[ 4,5-b]thiophene > (8755) 3 > (8755) 4 > (8755) 1 > (8755) -5.31535243988037 > (8755) 5.68500709533691 > (8755) 1 > (8755) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 1.2300 -0.9500 0.0000 C 0 0 0 0 0 0 1.2300 -1.9000 0.0000 C 0 0 0 0 0 0 2.0500 -2.3700 0.0000 N 0 0 0 0 0 0 2.8700 -1.9000 0.0000 C 0 0 0 0 0 0 2.8700 -0.9500 0.0000 N 0 0 0 0 0 0 2.0500 -0.4700 0.0000 C 0 0 0 0 0 0 2.0500 0.4700 0.0000 N 0 0 0 0 0 0 2.8800 0.9500 0.0000 C 0 0 0 0 0 0 2.8800 1.9000 0.0000 C 0 0 0 0 0 0 1.2300 1.9000 0.0000 C 0 0 0 0 0 0 1.2300 0.9500 0.0000 N 0 0 0 0 0 0 0.4100 2.3700 0.0000 C 0 0 0 0 0 0 3.7000 0.4700 0.0000 C 0 0 0 0 0 0 0.4100 -2.3700 0.0000 S 0 0 0 0 0 0 -0.4100 -1.9000 0.0000 C 0 0 0 0 0 0 -0.4100 -0.9500 0.0000 C 0 0 0 0 0 0 -1.2300 -0.4700 0.0000 C 0 0 0 0 0 0 -2.0500 -0.9500 0.0000 C 0 0 0 0 0 0 -2.8800 -0.4700 0.0000 C 0 0 0 0 0 0 -2.8800 0.4700 0.0000 C 0 0 0 0 0 0 -2.0500 0.9500 0.0000 C 0 0 0 0 0 0 -1.2300 0.4700 0.0000 C 0 0 0 0 0 0 -3.7000 0.9500 0.0000 Cl 0 0 0 0 0 0 -1.2300 -2.3700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 12 1 0 14 15 1 0 15 16 2 0 15 24 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (8756) R875937 > (8756) C18H15ClN4S > (8756) 354.862762451172 > (8756) > (8756) 110 > (8756) D > (8756) 6 > (8756) MyriaScreenII > (8756) http://myriascreen.com/ > (8756) c12c(ncnc1n1c(cc(n1)C)C)sc(c2c1ccc(cc1)Cl)C > (8756) 4-(3,5-dimethylpyrazolyl)-5-(4-chlorophenyl)-6-methylthiopheno[2,3-d]pyrimidin e > (8756) 4 > (8756) 4 > (8756) 0 > (8756) -5.39741611480713 > (8756) 5.7467794418335 > (8756) 0 > (8756) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 35 0 0 0 0 0 0 0 0999 V2000 -0.1900 -0.4600 0.0000 C 0 0 0 0 0 0 -0.1900 -1.4200 0.0000 C 0 0 0 0 0 0 0.6400 -1.9000 0.0000 C 0 0 0 0 0 0 1.4700 -1.4200 0.0000 C 0 0 0 0 0 0 1.4700 -0.4600 0.0000 O 0 0 0 0 0 0 0.6400 0.0200 0.0000 C 0 0 0 0 0 0 1.4700 0.5000 0.0000 C 0 0 0 0 0 0 1.4700 1.4600 0.0000 C 0 0 0 0 0 0 2.3000 1.9400 0.0000 C 0 0 0 0 0 0 3.1300 1.4600 0.0000 C 0 0 0 0 0 0 3.1300 0.5000 0.0000 C 0 0 0 0 0 0 2.3000 0.0200 0.0000 C 0 0 0 0 0 0 3.9600 1.9400 0.0000 S 0 0 0 0 0 0 3.9600 2.9000 0.0000 C 0 0 0 0 0 0 2.3000 -1.9000 0.0000 C 0 0 0 0 0 0 2.3000 -2.8600 0.0000 C 0 0 0 0 0 0 1.4700 -3.3400 0.0000 C 0 0 0 0 0 0 0.6400 -2.8600 0.0000 C 0 0 0 0 0 0 -1.0200 -1.9000 0.0000 N 0 0 0 0 0 0 -1.8600 -1.4200 0.0000 C 0 0 0 0 0 0 -1.8600 -0.4600 0.0000 N 0 0 0 0 0 0 -1.0200 0.0200 0.0000 C 0 0 0 0 0 0 -1.0200 0.9800 0.0000 C 0 0 0 0 0 0 -0.1900 1.4600 0.0000 S 0 0 0 0 0 0 -0.1900 2.4200 0.0000 C 0 0 0 0 0 0 -1.0200 2.9000 0.0000 C 0 0 0 0 0 0 -1.8600 1.4600 0.0000 C 0 0 0 0 0 0 -2.6900 0.0200 0.0000 N 0 0 0 0 0 0 -3.5200 -0.4600 0.0000 C 0 0 0 0 0 0 -2.6900 -1.9000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 3 18 1 0 4 5 1 0 4 15 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 20 21 1 0 20 30 2 0 21 22 1 0 21 28 1 0 22 23 1 0 23 24 1 0 23 27 2 0 24 25 1 0 25 26 2 0 26 27 1 0 28 29 2 0 29 30 1 0 M END > (8757) R876747 > (8757) C23H18N4OS2 > (8757) 430.554290771484 > (8757) > (8757) 110 > (8757) E > (8757) 6 > (8757) MyriaScreenII > (8757) http://myriascreen.com/ > (8757) C12=C(c3c(OC1c1ccc(cc1)SC)cccc3)Nc1n(C2c2sccc2)ncn1 > (8757) 4-methylthio-1-(7-(2-thienyl)(7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazolo [1,5-a]pyrimidin-6-yl))benzene > (8757) 5 > (8757) 3 > (8757) 1 > (8757) -5.83171606063843 > (8757) 6.33356761932373 > (8757) 1 > (8757) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 34 0 0 0 0 0 0 0 0999 V2000 0.2900 -0.4600 0.0000 C 0 0 0 0 0 0 0.2900 -1.4200 0.0000 C 0 0 0 0 0 0 1.1200 -1.9000 0.0000 C 0 0 0 0 0 0 1.9500 -1.4200 0.0000 C 0 0 0 0 0 0 1.9500 -0.4600 0.0000 O 0 0 0 0 0 0 1.1200 0.0200 0.0000 C 0 0 0 0 0 0 1.9500 0.5000 0.0000 C 0 0 0 0 0 0 1.9500 1.4600 0.0000 C 0 0 0 0 0 0 2.7800 1.9300 0.0000 C 0 0 0 0 0 0 3.6100 1.4600 0.0000 C 0 0 0 0 0 0 3.6100 0.5000 0.0000 C 0 0 0 0 0 0 2.7800 0.0200 0.0000 C 0 0 0 0 0 0 4.4400 1.9400 0.0000 F 0 0 0 0 0 0 2.7800 -1.9000 0.0000 C 0 0 0 0 0 0 2.7800 -2.8600 0.0000 C 0 0 0 0 0 0 1.9500 -3.3400 0.0000 C 0 0 0 0 0 0 1.1200 -2.8600 0.0000 C 0 0 0 0 0 0 -0.5400 -1.9000 0.0000 N 0 0 0 0 0 0 -1.3700 -1.4200 0.0000 C 0 0 0 0 0 0 -1.3700 -0.4600 0.0000 N 0 0 0 0 0 0 -0.5400 0.0200 0.0000 C 0 0 0 0 0 0 -0.5400 0.9800 0.0000 C 0 0 0 0 0 0 0.2900 1.4600 0.0000 S 0 0 0 0 0 0 0.2900 2.4100 0.0000 C 0 0 0 0 0 0 -0.5400 2.8900 0.0000 C 0 0 0 0 0 0 -1.3700 1.4600 0.0000 C 0 0 0 0 0 0 -2.2000 0.0200 0.0000 N 0 0 0 0 0 0 -3.0300 -0.4600 0.0000 C 0 0 0 0 0 0 -2.2000 -1.9000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 3 17 1 0 4 5 1 0 4 14 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 1 0 19 20 1 0 19 29 2 0 20 21 1 0 20 27 1 0 21 22 1 0 22 23 1 0 22 26 2 0 23 24 1 0 24 25 2 0 25 26 1 0 27 28 2 0 28 29 1 0 M END > (8758) R876755 > (8758) C22H15FN4OS > (8758) 402.451873779297 > (8758) > (8758) 110 > (8758) F > (8758) 6 > (8758) MyriaScreenII > (8758) http://myriascreen.com/ > (8758) C12=C(c3c(OC1c1ccc(cc1)F)cccc3)Nc1n(C2c2sccc2)ncn1 > (8758) 2-[6-(4-fluorophenyl)-7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triazolo[1,5-a]p yrimidin-7-yl]thiophene > (8758) 5 > (8758) 4 > (8758) 1 > (8758) -5.38750505447388 > (8758) 5.46827030181885 > (8758) 1 > (8758) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -1.1900 0.0000 C 0 0 0 0 0 0 1.2300 -1.6600 0.0000 N 0 0 0 0 0 0 2.0600 -1.1900 0.0000 C 0 0 0 0 0 0 2.0600 -0.2400 0.0000 N 0 0 0 0 0 0 1.2300 0.2400 0.0000 C 0 0 0 0 0 0 1.2300 1.1900 0.0000 O 0 0 0 0 0 0 2.8800 0.2400 0.0000 N 0 0 0 0 0 0 3.7000 -0.2400 0.0000 C 0 0 0 0 0 0 4.5300 0.2400 0.0000 C 0 0 0 0 0 0 3.7000 1.6600 0.0000 C 0 0 0 0 0 0 2.8800 1.1900 0.0000 C 0 0 0 0 0 0 2.0600 1.6600 0.0000 C 0 0 0 0 0 0 3.7000 -1.1900 0.0000 C 0 0 0 0 0 0 2.8800 -1.6600 0.0000 C 0 0 0 0 0 0 -0.4100 -1.6600 0.0000 S 0 0 0 0 0 0 -1.2300 -1.1900 0.0000 C 0 0 0 0 0 0 -1.2300 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0600 0.2400 0.0000 C 0 0 0 0 0 0 -2.0600 1.1900 0.0000 C 0 0 0 0 0 0 -2.8800 1.6600 0.0000 C 0 0 0 0 0 0 -3.7000 1.1900 0.0000 C 0 0 0 0 0 0 -3.7000 0.2400 0.0000 C 0 0 0 0 0 0 -2.8800 -0.2400 0.0000 C 0 0 0 0 0 0 -4.5300 1.6600 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 12 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 M END > (8759) R876828 > (8759) C19H16FN3OS > (8759) 353.420074462891 > (8759) > (8759) 110 > (8759) G > (8759) 6 > (8759) MyriaScreenII > (8759) http://myriascreen.com/ > (8759) c12c(nc(n(c1=O)n1c(ccc1C)C)C)scc2c1ccc(cc1)F > (8759) 3-(2,5-dimethylpyrrolyl)-5-(4-fluorophenyl)-2-methyl-3-hydrothiopheno[2,3-d]py rimidin-4-one > (8759) 4 > (8759) 4 > (8759) 0 > (8759) -5.29715538024902 > (8759) 5.56432390213013 > (8759) 1 > (8759) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -1.1800 0.0000 C 0 0 0 0 0 0 1.2300 -1.6600 0.0000 N 0 0 0 0 0 0 2.0500 -1.1800 0.0000 C 0 0 0 0 0 0 2.0500 -0.2400 0.0000 N 0 0 0 0 0 0 1.2300 0.2400 0.0000 C 0 0 0 0 0 0 1.2300 1.1800 0.0000 O 0 0 0 0 0 0 2.8700 0.2400 0.0000 N 0 0 0 0 0 0 3.6900 -0.2400 0.0000 C 0 0 0 0 0 0 4.5100 0.2400 0.0000 C 0 0 0 0 0 0 3.6900 1.6600 0.0000 C 0 0 0 0 0 0 2.8700 1.1800 0.0000 C 0 0 0 0 0 0 2.8700 -1.6600 0.0000 C 0 0 0 0 0 0 -0.4100 -1.6600 0.0000 S 0 0 0 0 0 0 -1.2300 -1.1800 0.0000 C 0 0 0 0 0 0 -1.2300 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0500 0.2400 0.0000 C 0 0 0 0 0 0 -2.8700 -0.2400 0.0000 C 0 0 0 0 0 0 -3.6900 0.2400 0.0000 C 0 0 0 0 0 0 -3.6900 1.1800 0.0000 C 0 0 0 0 0 0 -2.8700 1.6600 0.0000 C 0 0 0 0 0 0 -2.0500 1.1800 0.0000 C 0 0 0 0 0 0 -4.5100 1.6600 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 13 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 12 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M END > (8760) R876879 > (8760) C17H12FN3OS > (8760) 325.366302490234 > (8760) > (8760) 110 > (8760) H > (8760) 6 > (8760) MyriaScreenII > (8760) http://myriascreen.com/ > (8760) c12c(nc(n(c1=O)n1cccc1)C)scc2c1ccc(cc1)F > (8760) 5-(4-fluorophenyl)-2-methyl-3-pyrrolyl-3-hydrothiopheno[2,3-d]pyrimidin-4-one > (8760) 4 > (8760) 4 > (8760) 0 > (8760) -4.83630752563477 > (8760) 4.57132339477539 > (8760) 1 > (8760) 0 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -2.9800 -0.0100 0.0000 N 0 0 0 0 0 0 -3.8200 0.4900 0.0000 C 0 0 0 0 0 0 -3.8200 1.4600 0.0000 N 0 0 0 0 0 0 -2.1300 1.4600 0.0000 N 0 0 0 0 0 0 -2.1300 0.4900 0.0000 C 0 0 0 0 0 0 -1.2800 -0.0100 0.0000 C 0 0 0 0 0 0 -0.4300 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 -0.0100 0.0000 C 0 0 0 0 0 0 1.2800 0.4900 0.0000 S 0 0 0 0 0 0 2.1200 0.9800 0.0000 N 0 0 0 0 0 0 2.9800 0.4900 0.0000 C 0 0 0 0 0 0 3.8200 0.9800 0.0000 C 0 0 0 0 0 0 3.8200 1.9600 0.0000 N 0 0 0 0 0 0 2.9800 2.4500 0.0000 C 0 0 0 0 0 0 2.1200 1.9600 0.0000 C 0 0 0 0 0 0 4.6800 2.4500 0.0000 C 0 0 0 0 0 0 5.5200 1.9600 0.0000 C 0 0 0 0 0 0 6.3700 2.4500 0.0000 O 0 0 0 0 0 0 1.7600 -0.3600 0.0000 O 0 0 0 0 0 0 0.7800 1.3400 0.0000 O 0 0 0 0 0 0 0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 -0.4300 -1.4800 0.0000 C 0 0 0 0 0 0 -1.2800 -0.9800 0.0000 C 0 0 0 0 0 0 1.2800 -1.4800 0.0000 C 0 0 0 0 0 0 -4.6800 -0.0100 0.0000 C 0 0 0 0 0 0 -4.6800 -0.9800 0.0000 C 0 0 0 0 0 0 -3.8200 -1.4800 0.0000 C 0 0 0 0 0 0 -2.9800 -0.9800 0.0000 N 0 0 0 0 0 0 -3.8200 -2.4500 0.0000 C 0 0 0 0 0 0 -5.5200 -1.4800 0.0000 C 0 0 0 0 0 0 -6.3700 -0.9800 0.0000 C 0 0 0 0 0 0 -6.3700 -0.0100 0.0000 C 0 0 0 0 0 0 -5.5200 0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 28 1 0 2 3 2 0 2 25 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 23 2 0 7 8 2 0 8 9 1 0 8 21 1 0 9 10 1 0 9 19 2 0 9 20 2 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 1 0 21 22 2 0 21 24 1 0 22 23 1 0 25 26 2 0 25 33 1 0 26 27 1 0 26 30 1 0 27 28 2 0 27 29 1 0 30 31 2 0 31 32 1 0 32 33 2 0 M END > (8761) ST087920 > (8761) C23H26N6O3S > (8761) 466.564086914063 > (8761) > (8761) 110 > (8761) A > (8761) 7 > (8761) MyriaScreenII > (8761) http://myriascreen.com/ > (8761) n12c(nnc1c1cc(S(N3CCN(CC3)CCO)(=O)=O)c(cc1)C)c1ccccc1c(n2)C > (8761) 4-(2-hydroxyethyl)-1-{[2-methyl-5-(5-methyl(7-hydro-1,2,4-triazolo[3,4-a]phtha lazin-8-yl))phenyl]sulfonyl}piperazine > (8761) 9 > (8761) 4 > (8761) 4 > (8761) -5.04487562179565 > (8761) 2.78159523010254 > (8761) 3 > (8761) 1 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 -0.3900 -0.4300 0.0000 N 0 0 0 0 0 0 0.4300 0.1700 0.0000 C 0 0 0 0 0 0 0.1300 1.1000 0.0000 N 0 0 0 0 0 0 -0.8900 1.1000 0.0000 N 0 0 0 0 0 0 -1.2000 0.1400 0.0000 C 0 0 0 0 0 0 -2.1200 -0.1900 0.0000 O 0 0 0 0 0 0 1.3800 -0.1300 0.0000 C 0 0 0 0 0 0 2.1200 0.5700 0.0000 O 0 0 0 0 0 0 1.5400 -1.1000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 2 0 7 8 2 0 7 9 1 0 M END > (8762) ST087933 > (8762) C3H3N3O3 > (8762) 129.075241088867 > (8762) > (8762) 110 > (8762) B > (8762) 7 > (8762) MyriaScreenII > (8762) http://myriascreen.com/ > (8762) n1c([nH][nH]c1=O)C(=O)O > (8762) 3-oxo-1,2,4-triazoline-5-carboxylic acid > (8762) 6 > (8762) 4 > (8762) 2 > (8762) -1.65912425518036 > (8762) -1.07758545875549 > (8762) 3 > (8762) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -3.1400 -0.2500 0.0000 C 0 0 0 0 0 0 -3.1400 -1.2500 0.0000 C 0 0 0 0 0 0 -2.2700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.4100 -1.2500 0.0000 C 0 0 0 0 0 0 -1.4100 -0.2500 0.0000 C 0 0 0 0 0 0 -2.2800 0.2500 0.0000 C 0 0 0 0 0 0 -0.4600 0.0600 0.0000 C 0 0 0 0 0 0 0.1400 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4600 -1.5600 0.0000 N 0 0 0 0 0 0 -0.1500 1.0100 0.0000 C 0 0 0 0 0 0 0.8300 1.2200 0.0000 N 0 0 0 0 0 0 1.5000 0.4800 0.0000 C 0 0 0 0 0 0 2.4700 0.6900 0.0000 C 0 0 0 0 0 0 3.1400 -0.0600 0.0000 C 0 0 0 0 0 0 -0.8200 1.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 10 15 2 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (8763) ST087976 > (8763) C12H14N2O > (8763) 202.256042480469 > (8763) > (8763) 110 > (8763) C > (8763) 7 > (8763) MyriaScreenII > (8763) http://myriascreen.com/ > (8763) c1cc2c(c[nH]c2cc1)C(NCCC)=O > (8763) indol-3-yl-N-propylcarboxamide > (8763) 3 > (8763) 4 > (8763) 3 > (8763) -3.60629892349243 > (8763) 2.4867000579834 > (8763) 1 > (8763) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -3.2500 -2.9400 0.0000 C 0 0 0 0 0 0 -2.9000 -2.0000 0.0000 N 0 0 0 0 0 0 -1.9100 -1.8400 0.0000 C 0 0 0 0 0 0 -2.0800 -0.8500 0.0000 C 0 0 0 0 0 0 -2.5700 0.0200 0.0000 C 0 0 0 0 0 0 -1.7000 0.5300 0.0000 C 0 0 0 0 0 0 -3.4400 -0.4700 0.0000 C 0 0 0 0 0 0 -3.0800 0.8900 0.0000 C 0 0 0 0 0 0 -1.7600 -2.8300 0.0000 C 0 0 0 0 0 0 -0.9300 -1.6800 0.0000 C 0 0 0 0 0 0 -4.2500 -3.0900 0.0000 C 0 0 0 0 0 0 -4.5900 -4.0300 0.0000 C 0 0 0 0 0 0 -5.5800 -4.2000 0.0000 C 0 0 0 0 0 0 -6.2200 -3.4300 0.0000 C 0 0 0 0 0 0 -5.8600 -2.5000 0.0000 C 0 0 0 0 0 0 -4.8800 -2.3400 0.0000 C 0 0 0 0 0 0 -5.9200 -5.1500 0.0000 C 0 0 0 0 0 0 -2.6200 -3.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 18 2 0 2 3 1 0 3 4 1 0 3 9 1 0 3 10 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 M END > (8764) ST088063 > (8764) C16H25NO > (8764) 247.380645751953 > (8764) > (8764) 110 > (8764) D > (8764) 7 > (8764) MyriaScreenII > (8764) http://myriascreen.com/ > (8764) C(NC(CC(C)(C)C)(C)C)(c1cc(C)ccc1)=O > (8764) (3-methylphenyl)-N-(1,1,3,3-tetramethylbutyl)carboxamide > (8764) 2 > (8764) 4 > (8764) 3 > (8764) -4.90732383728027 > (8764) 5.7598991394043 > (8764) 1 > (8764) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -3.6300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.6300 -1.2600 0.0000 C 0 0 0 0 0 0 -2.7600 -1.7600 0.0000 C 0 0 0 0 0 0 -1.9000 -1.2600 0.0000 C 0 0 0 0 0 0 -1.9000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.7600 0.2500 0.0000 C 0 0 0 0 0 0 -0.9400 0.0600 0.0000 C 0 0 0 0 0 0 -0.3500 -0.7500 0.0000 C 0 0 0 0 0 0 -0.9400 -1.5700 0.0000 N 0 0 0 0 0 0 -0.6300 1.0100 0.0000 C 0 0 0 0 0 0 0.3500 1.2200 0.0000 N 0 0 0 0 0 0 0.6600 2.1700 0.0000 C 0 0 0 0 0 0 -0.0100 2.9100 0.0000 C 0 0 0 0 0 0 0.3000 3.8500 0.0000 C 0 0 0 0 0 0 1.2700 4.0600 0.0000 C 0 0 0 0 0 0 1.9400 3.3100 0.0000 C 0 0 0 0 0 0 1.6300 2.3700 0.0000 C 0 0 0 0 0 0 2.2900 1.6200 0.0000 C 0 0 0 0 0 0 2.9200 3.5100 0.0000 F 0 0 0 0 0 0 -1.3000 1.7600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 10 20 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 M END > (8765) ST088081 > (8765) C16H13FN2O > (8765) 268.290496826172 > (8765) > (8765) 110 > (8765) E > (8765) 7 > (8765) MyriaScreenII > (8765) http://myriascreen.com/ > (8765) c1cc2c(cc1)[nH]cc2C(Nc1cccc(c1C)F)=O > (8765) N-(3-fluoro-2-methylphenyl)indol-3-ylcarboxamide > (8765) 3 > (8765) 4 > (8765) 1 > (8765) -4.20220232009888 > (8765) 3.66930627822876 > (8765) 1 > (8765) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4400 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4200 1.7500 0.0000 O 0 0 0 0 0 0 -1.3000 1.7500 0.0000 O 0 0 0 0 0 0 1.2900 0.2600 0.0000 Cl 0 0 0 0 0 0 1.3000 -1.7500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 1 0 7 9 2 0 M END > (8766) ST088105 > (8766) C7H4Cl2O2 > (8766) 191.012954711914 > (8766) > (8766) 110 > (8766) F > (8766) 7 > (8766) MyriaScreenII > (8766) http://myriascreen.com/ > (8766) c1c(c(c(cc1)Cl)Cl)C(O)=O > (8766) 2,3-dichlorobenzoic acid > (8766) 2 > (8766) 4 > (8766) 2 > (8766) -3.47072267532349 > (8766) 3.26484894752502 > (8766) 2 > (8766) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.6900 0.5000 0.0000 C 0 0 0 0 0 0 0.6900 -0.5000 0.0000 C 0 0 0 0 0 0 -0.1500 -0.9900 0.0000 C 0 0 0 0 0 0 -1.0000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.1500 0.9900 0.0000 C 0 0 0 0 0 0 -0.1500 1.9500 0.0000 O 0 0 0 0 0 0 -1.8500 0.9900 0.0000 C 0 0 0 0 0 0 -2.7000 0.5000 0.0000 C 0 0 0 0 0 0 -2.7000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.8500 -0.9900 0.0000 C 0 0 0 0 0 0 -0.1500 -1.9500 0.0000 O 0 0 0 0 0 0 1.5200 -0.9700 0.0000 C 0 0 0 0 0 0 2.7000 -0.9700 0.0000 N 0 0 0 0 0 0 1.5200 0.9700 0.0000 C 0 0 0 0 0 0 2.7000 0.9700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 15 1 0 2 3 2 0 2 13 1 0 3 4 1 0 3 12 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 13 14 3 0 15 16 3 0 M END > (8767) ST088114 > (8767) C12H6N2O2 > (8767) 210.191925048828 > (8767) > (8767) 110 > (8767) G > (8767) 7 > (8767) MyriaScreenII > (8767) http://myriascreen.com/ > (8767) c1(c(c(c2ccccc2c1O)O)C#N)C#N > (8767) 1,4-dihydroxynaphthalene-2,3-dicarbonitrile > (8767) 4 > (8767) 4 > (8767) 2 > (8767) -2.97787976264954 > (8767) 1.05860364437103 > (8767) 2 > (8767) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 25 0 0 0 0 0 0 0 0999 V2000 0.5600 1.5600 0.0000 C 0 0 0 0 0 0 0.5600 0.6500 0.0000 C 0 0 0 0 0 0 -0.2300 0.1900 0.0000 C 0 0 0 0 0 0 -1.0100 0.6500 0.0000 C 0 0 0 0 0 0 -1.0100 1.5600 0.0000 C 0 0 0 0 0 0 -0.2300 2.0200 0.0000 S 0 0 0 0 0 0 -2.2200 1.6600 0.0000 C 0 0 0 0 0 0 -2.8700 2.5400 0.0000 C 0 0 0 0 0 0 -2.1000 0.6800 0.0000 C 0 0 0 0 0 0 -2.8000 -0.2300 0.0000 C 0 0 0 0 0 0 -2.7400 0.7600 0.0000 C 0 0 0 0 0 0 -0.2300 -0.7200 0.0000 C 0 0 0 0 0 0 -1.0300 -1.1800 0.0000 C 0 0 0 0 0 0 -1.0200 -2.0900 0.0000 N 0 0 0 0 0 0 -0.2300 -2.5400 0.0000 C 0 0 0 0 0 0 0.5600 -2.0800 0.0000 C 0 0 0 0 0 0 0.5600 -1.1800 0.0000 C 0 0 0 0 0 0 1.4300 0.3600 0.0000 S 0 0 0 0 0 0 1.9600 1.1100 0.0000 C 0 0 0 0 0 0 1.4300 1.8400 0.0000 N 0 0 0 0 0 0 2.8700 1.1100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 12 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 19 20 1 0 19 21 2 0 M END > (8768) ST088156 > (8768) C16H16N2OS2 > (8768) 316.447906494141 > (8768) > (8768) 110 > (8768) H > (8768) 7 > (8768) MyriaScreenII > (8768) http://myriascreen.com/ > (8768) c12c(C(c3cnccc3)C3C(S2)C2CC3CC2)sc([nH]1)=O > (8768) 3-(3-pyridyl)-5,9-dithia-7-azatetracyclo[9.2.1.0<2,10>.0<4,8>]tetradec-4(8)-en -6-one > (8768) 3 > (8768) 4 > (8768) 1 > (8768) -4.57433414459229 > (8768) 4.1277961730957 > (8768) 1 > (8768) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 2.8600 -3.7000 0.0000 C 0 0 0 0 0 0 2.6300 -2.7400 0.0000 O 0 0 0 0 0 0 1.6700 -2.4700 0.0000 C 0 0 0 0 0 0 1.4400 -1.5000 0.0000 C 0 0 0 0 0 0 0.4800 -1.2000 0.0000 C 0 0 0 0 0 0 -0.2700 -1.9000 0.0000 C 0 0 0 0 0 0 -1.2200 -1.6200 0.0000 C 0 0 0 0 0 0 -2.0400 -2.2200 0.0000 S 0 0 0 0 0 0 -2.8600 -1.6400 0.0000 C 0 0 0 0 0 0 -2.5500 -0.6700 0.0000 C 0 0 0 0 0 0 -1.5200 -0.6700 0.0000 N 0 0 0 0 0 0 -0.9300 0.1200 0.0000 S 0 0 0 0 0 0 -0.3200 0.8800 0.0000 C 0 0 0 0 0 0 -0.6900 1.8000 0.0000 C 0 0 0 0 0 0 -0.0700 2.5900 0.0000 C 0 0 0 0 0 0 0.9300 2.4400 0.0000 C 0 0 0 0 0 0 1.2700 1.5100 0.0000 C 0 0 0 0 0 0 0.6400 0.7300 0.0000 C 0 0 0 0 0 0 1.5800 3.1900 0.0000 N 0 0 0 0 0 0 1.3100 4.1400 0.0000 O 0 0 0 0 0 0 2.5800 3.1100 0.0000 O 0 0 0 0 0 0 -1.7100 0.7500 0.0000 O 0 0 0 0 0 0 -0.1700 -0.4800 0.0000 O 0 0 0 0 0 0 -0.0500 -2.8900 0.0000 C 0 0 0 0 0 0 0.9200 -3.1700 0.0000 C 0 0 0 0 0 0 1.1500 -4.1400 0.0000 Br 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 25 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 24 1 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 22 2 0 12 23 2 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 19 20 2 0 19 21 1 0 24 25 2 0 25 26 1 0 M CHG 2 19 1 21 -1 M END > (8769) ST088162 > (8769) C16H15BrN2O5S2 > (8769) 459.341583251953 > (8769) > (8769) 110 > (8769) A > (8769) 8 > (8769) MyriaScreenII > (8769) http://myriascreen.com/ > (8769) COc1ccc(C2N(S(c3ccc([N+]([O-])=O)cc3)(=O)=O)CCS2)cc1Br > (8769) 1-{[2-(3-bromo-4-methoxyphenyl)(1,3-thiazolidin-3-yl)]sulfonyl}-4-nitrobenzene > (8769) 7 > (8769) 4 > (8769) 2 > (8769) -5.04752826690674 > (8769) 4.37828540802002 > (8769) 5 > (8769) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.8700 0.6100 0.0000 C 0 0 0 0 0 0 -3.0200 1.1100 0.0000 O 0 0 0 0 0 0 -2.1500 0.6200 0.0000 C 0 0 0 0 0 0 -2.1500 -0.3800 0.0000 C 0 0 0 0 0 0 -1.2800 -0.8900 0.0000 C 0 0 0 0 0 0 -0.4100 -0.3900 0.0000 C 0 0 0 0 0 0 0.4400 -0.9100 0.0000 C 0 0 0 0 0 0 1.2900 -0.4100 0.0000 C 0 0 0 0 0 0 1.3500 0.5500 0.0000 C 0 0 0 0 0 0 0.5200 1.1900 0.0000 O 0 0 0 0 0 0 2.3400 0.8000 0.0000 N 0 0 0 0 0 0 2.8800 -0.0200 0.0000 C 0 0 0 0 0 0 3.8700 -0.1500 0.0000 S 0 0 0 0 0 0 2.2300 -0.8000 0.0000 S 0 0 0 0 0 0 2.7100 1.7500 0.0000 C 0 0 0 0 0 0 3.6900 1.9000 0.0000 O 0 0 0 0 0 0 0.4400 -1.9000 0.0000 C 0 0 0 0 0 0 -0.4200 0.5800 0.0000 C 0 0 0 0 0 0 -1.2600 1.0900 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 19 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 18 1 0 7 8 2 0 7 17 1 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 15 1 0 12 13 2 0 12 14 1 0 15 16 1 0 18 19 2 0 M END > (8770) ST088164 > (8770) C13H13NO3S2 > (8770) 295.383148193359 > (8770) > (8770) 110 > (8770) B > (8770) 8 > (8770) MyriaScreenII > (8770) http://myriascreen.com/ > (8770) COc1ccc(/C(=C2/C(N(C(S2)=S)CO)=O)C)cc1 > (8770) 3-(hydroxymethyl)-5-[(4-methoxyphenyl)ethylidene]-2-thioxo-1,3-thiazolidin-4-o ne > (8770) 4 > (8770) 4 > (8770) 2 > (8770) -3.58456230163574 > (8770) 1.22564351558685 > (8770) 3 > (8770) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 0.8200 0.2800 0.0000 C 0 0 0 0 0 0 0.0100 -0.2100 0.0000 N 0 0 0 0 0 0 -0.7900 0.2600 0.0000 C 0 0 0 0 0 0 -0.7900 1.2200 0.0000 C 0 0 0 0 0 0 0.8200 1.2200 0.0000 N 0 0 0 0 0 0 1.6500 1.6900 0.0000 N 0 0 0 0 0 0 2.4800 1.2200 0.0000 C 0 0 0 0 0 0 2.4800 0.2800 0.0000 C 0 0 0 0 0 0 3.3500 -0.2100 0.0000 O 0 0 0 0 0 0 1.6500 -0.2000 0.0000 N 0 0 0 0 0 0 3.2900 1.7000 0.0000 O 0 0 0 0 0 0 -1.6300 -0.2100 0.0000 C 0 0 0 0 0 0 -2.4700 0.2800 0.0000 C 0 0 0 0 0 0 -3.3500 -0.2100 0.0000 C 0 0 0 0 0 0 -3.3500 -1.2000 0.0000 C 0 0 0 0 0 0 -2.4900 -1.7000 0.0000 C 0 0 0 0 0 0 -1.6300 -1.2200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 3 4 2 0 3 12 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 2 0 8 10 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (8771) ST088172 > (8771) C11H8N4O2 > (8771) 228.21028137207 > (8771) > (8771) 110 > (8771) C > (8771) 8 > (8771) MyriaScreenII > (8771) http://myriascreen.com/ > (8771) c12n([nH]c(c([nH]1)=O)=O)cc(n2)c1ccccc1 > (8771) 6-phenyl-1H,4H-imidazo[1,2-b]1,2,4-triazaperhydroine-2,3-dione > (8771) 6 > (8771) 4 > (8771) 0 > (8771) -2.95464611053467 > (8771) 0.627332210540771 > (8771) 2 > (8771) 2 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 -1.7200 -1.0100 0.0000 N 0 0 0 0 0 0 -0.8500 -0.5000 0.0000 C 0 0 0 0 0 0 0.0200 -0.9900 0.0000 C 0 0 0 0 0 0 0.8700 -0.4700 0.0000 C 0 0 0 0 0 0 1.7400 -0.9500 0.0000 C 0 0 0 0 0 0 2.5800 -0.4300 0.0000 N 0 0 0 0 0 0 -0.8500 0.5000 0.0000 C 0 0 0 0 0 0 -1.7200 1.0100 0.0000 C 0 0 0 0 0 0 -2.5800 0.5000 0.0000 C 0 0 0 0 0 0 -2.5800 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 2 3 1 0 2 7 2 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 2 0 9 10 1 0 M END > (8772) ST088184 > (8772) C8H12N2 > (8772) 136.196762084961 > (8772) > (8772) 110 > (8772) D > (8772) 8 > (8772) MyriaScreenII > (8772) http://myriascreen.com/ > (8772) n1c(CCCN)cccc1 > (8772) 3-(2-pyridyl)propylamine > (8772) 2 > (8772) 4 > (8772) 3 > (8772) -2.61179780960083 > (8772) 0.192209750413895 > (8772) 0 > (8772) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.7200 0.1400 0.0000 C 0 0 0 0 0 0 -0.7200 -0.8700 0.0000 C 0 0 0 0 0 0 0.2400 -1.1900 0.0000 N 0 0 0 0 0 0 0.8200 -0.3600 0.0000 C 0 0 0 0 0 0 0.2400 0.4300 0.0000 N 0 0 0 0 0 0 1.8200 -0.3600 0.0000 C 0 0 0 0 0 0 2.3200 0.5100 0.0000 C 0 0 0 0 0 0 3.3000 0.4500 0.0000 O 0 0 0 0 0 0 1.8100 1.3700 0.0000 O 0 0 0 0 0 0 -1.5700 -1.3700 0.0000 C 0 0 0 0 0 0 -2.4400 -0.8700 0.0000 C 0 0 0 0 0 0 -2.4400 0.1400 0.0000 C 0 0 0 0 0 0 -1.5700 0.6400 0.0000 C 0 0 0 0 0 0 -3.3000 0.6400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > (8773) ST088217 > (8773) C10H10N2O2 > (8773) 190.201675415039 > (8773) > (8773) 110 > (8773) E > (8773) 8 > (8773) MyriaScreenII > (8773) http://myriascreen.com/ > (8773) c12c(nc([nH]1)CC(O)=O)ccc(c2)C > (8773) 2-(6-methylbenzimidazol-2-yl)acetic acid > (8773) 4 > (8773) 4 > (8773) 3 > (8773) -3.34503722190857 > (8773) 2.31869411468506 > (8773) 2 > (8773) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.0100 -0.0200 0.0000 C 0 0 0 0 0 0 -0.5000 0.8600 0.0000 C 0 0 0 0 0 0 -0.9900 1.7400 0.0000 N 0 0 0 0 0 0 -0.4700 2.5800 0.0000 C 0 0 0 0 0 0 -0.9300 3.4700 0.0000 C 0 0 0 0 0 0 -0.4100 4.3200 0.0000 C 0 0 0 0 0 0 0.5900 4.3000 0.0000 C 0 0 0 0 0 0 1.0600 3.4100 0.0000 C 0 0 0 0 0 0 0.5300 2.5700 0.0000 C 0 0 0 0 0 0 0.5000 0.8600 0.0000 O 0 0 0 0 0 0 -0.5200 -0.8800 0.0000 C 0 0 0 0 0 0 0.4800 -0.8800 0.0000 N 0 0 0 0 0 0 0.9900 -1.7400 0.0000 C 0 0 0 0 0 0 2.0000 -1.7400 0.0000 C 0 0 0 0 0 0 2.4900 -0.8800 0.0000 C 0 0 0 0 0 0 2.0000 -0.0200 0.0000 C 0 0 0 0 0 0 2.4900 0.8600 0.0000 C 0 0 0 0 0 0 3.5000 0.8600 0.0000 C 0 0 0 0 0 0 3.9900 -0.0200 0.0000 C 0 0 0 0 0 0 3.5000 -0.8800 0.0000 C 0 0 0 0 0 0 0.4800 -2.6000 0.0000 O 0 0 0 0 0 0 0.9900 -0.0200 0.0000 C 0 0 0 0 0 0 -1.0100 -1.7400 0.0000 C 0 0 0 0 0 0 -2.0200 -1.7400 0.0000 C 0 0 0 0 0 0 -2.5100 -0.8800 0.0000 C 0 0 0 0 0 0 -2.0200 -0.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 26 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 22 1 0 13 14 1 0 13 21 2 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (8774) ST088228 > (8774) C22H26N2O2 > (8774) 350.460723876953 > (8774) > (8774) 110 > (8774) F > (8774) 8 > (8774) MyriaScreenII > (8774) http://myriascreen.com/ > (8774) c1(C(NC2CCCCC2)=O)c(N(C(Cc2ccccc2)=O)C)cccc1 > (8774) N-[2-(N-cyclohexylcarbamoyl)phenyl]-N-methyl-2-phenylacetamide > (8774) 4 > (8774) 4 > (8774) 3 > (8774) -5.20512247085571 > (8774) 5.08811378479004 > (8774) 2 > (8774) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 3.5000 0.4300 0.0000 C 0 0 0 0 0 0 2.5000 0.4400 0.0000 C 0 0 0 0 0 0 2.0000 -0.4100 0.0000 O 0 0 0 0 0 0 1.0100 -0.4000 0.0000 C 0 0 0 0 0 0 0.5100 -1.2700 0.0000 C 0 0 0 0 0 0 -0.4900 -1.2700 0.0000 C 0 0 0 0 0 0 -0.9900 -0.4000 0.0000 C 0 0 0 0 0 0 -1.9900 -0.4000 0.0000 C 0 0 0 0 0 0 -2.5000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.5000 -1.2500 0.0000 C 0 0 0 0 0 0 -4.0000 -0.4000 0.0000 C 0 0 0 0 0 0 -3.5000 0.4900 0.0000 C 0 0 0 0 0 0 -2.5000 0.4700 0.0000 C 0 0 0 0 0 0 -0.4900 0.4700 0.0000 C 0 0 0 0 0 0 0.5100 0.4700 0.0000 C 0 0 0 0 0 0 3.9900 -0.4400 0.0000 N 0 0 0 0 0 0 4.0000 1.2700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 17 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 2 0 M END > (8775) ST088232 > (8775) C14H13NO2 > (8775) 227.262756347656 > (8775) > (8775) 110 > (8775) G > (8775) 8 > (8775) MyriaScreenII > (8775) http://myriascreen.com/ > (8775) C(=O)(COc1ccc(c2ccccc2)cc1)N > (8775) 2-(4-phenylphenoxy)acetamide > (8775) 3 > (8775) 4 > (8775) 2 > (8775) -3.64861011505127 > (8775) 2.54915404319763 > (8775) 2 > (8775) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -2.0000 2.2400 0.0000 C 0 0 0 0 0 0 -1.5100 1.3800 0.0000 C 0 0 0 0 0 0 -2.0200 0.5100 0.0000 C 0 0 0 0 0 0 -1.5100 -0.3600 0.0000 C 0 0 0 0 0 0 -0.5100 -0.3600 0.0000 C 0 0 0 0 0 0 -0.0200 0.5100 0.0000 C 0 0 0 0 0 0 -0.5200 1.3800 0.0000 C 0 0 0 0 0 0 0.0200 -1.2300 0.0000 N 0 0 0 0 0 0 1.0100 -1.2300 0.0000 C 0 0 0 0 0 0 1.5000 -2.1000 0.0000 C 0 0 0 0 0 0 2.4900 -2.1100 0.0000 C 0 0 0 0 0 0 2.5000 -3.1000 0.0000 C 0 0 0 0 0 0 2.5000 -1.0900 0.0000 C 0 0 0 0 0 0 3.4900 -2.1100 0.0000 C 0 0 0 0 0 0 1.5200 -0.3600 0.0000 O 0 0 0 0 0 0 -1.4800 3.0900 0.0000 O 0 0 0 0 0 0 -1.9800 3.9700 0.0000 C 0 0 0 0 0 0 -2.9600 4.0000 0.0000 C 0 0 0 0 0 0 -3.0000 2.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 19 2 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 15 2 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 16 17 1 0 17 18 1 0 M END > (8776) ST088237 > (8776) C15H21NO3 > (8776) 263.336669921875 > (8776) > (8776) 110 > (8776) H > (8776) 8 > (8776) MyriaScreenII > (8776) http://myriascreen.com/ > (8776) C(c1ccc(NC(=O)CC(C)(C)C)cc1)(=O)OCC > (8776) ethyl 4-(3,3-dimethylbutanoylamino)benzoate > (8776) 4 > (8776) 4 > (8776) 3 > (8776) -4.41188526153564 > (8776) 4.28427791595459 > (8776) 3 > (8776) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.6700 0.2200 0.0000 C 0 0 0 0 0 0 -1.8900 1.1600 0.0000 N 0 0 0 0 0 0 -2.8900 1.2300 0.0000 N 0 0 0 0 0 0 -3.2600 0.3000 0.0000 C 0 0 0 0 0 0 -2.4700 -0.3500 0.0000 C 0 0 0 0 0 0 -3.4200 2.0600 0.0000 C 0 0 0 0 0 0 -0.7400 -0.1300 0.0000 C 0 0 0 0 0 0 -0.0100 0.5200 0.0000 N 0 0 0 0 0 0 0.9500 0.2200 0.0000 C 0 0 0 0 0 0 1.1600 -0.7400 0.0000 C 0 0 0 0 0 0 2.1400 -1.0400 0.0000 C 0 0 0 0 0 0 2.8800 -0.3700 0.0000 C 0 0 0 0 0 0 2.6600 0.6000 0.0000 C 0 0 0 0 0 0 1.7000 0.9100 0.0000 C 0 0 0 0 0 0 3.4200 1.2500 0.0000 C 0 0 0 0 0 0 2.3700 -2.0100 0.0000 C 0 0 0 0 0 0 0.4100 -1.4000 0.0000 C 0 0 0 0 0 0 -0.3400 -2.0600 0.0000 N 0 0 0 0 0 0 -0.5100 -1.1500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 7 1 0 2 3 1 0 3 4 1 0 3 6 1 0 4 5 2 0 7 8 1 0 7 19 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 17 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 15 1 0 17 18 3 0 M END > (8777) ST088240 > (8777) C14H14N4O > (8777) 254.291519165039 > (8777) > (8777) 110 > (8777) A > (8777) 9 > (8777) MyriaScreenII > (8777) http://myriascreen.com/ > (8777) c1(nn(C)cc1)C(Nc1c(c(C)cc(c1)C)C#N)=O > (8777) N-(2-cyano-3,5-dimethylphenyl)(1-methylpyrazol-3-yl)carboxamide > (8777) 5 > (8777) 4 > (8777) 1 > (8777) -3.73757934570313 > (8777) 2.20202136039734 > (8777) 1 > (8777) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 2.2000 -0.4400 0.0000 S 0 0 0 0 0 0 3.1800 -0.4400 0.0000 N 0 0 0 0 0 0 3.7000 -1.3200 0.0000 C 0 0 0 0 0 0 4.7000 -1.3200 0.0000 C 0 0 0 0 0 0 5.1900 -0.4400 0.0000 C 0 0 0 0 0 0 4.7000 0.4300 0.0000 C 0 0 0 0 0 0 3.6800 0.4300 0.0000 C 0 0 0 0 0 0 6.1900 -0.4400 0.0000 C 0 0 0 0 0 0 1.1800 -0.4400 0.0000 C 0 0 0 0 0 0 0.6900 0.4300 0.0000 C 0 0 0 0 0 0 -0.3200 0.4300 0.0000 C 0 0 0 0 0 0 -0.7800 -0.4400 0.0000 C 0 0 0 0 0 0 -1.7800 -0.4400 0.0000 N 0 0 0 0 0 0 -2.2900 0.4100 0.0000 N 0 0 0 0 0 0 -3.3000 0.4300 0.0000 C 0 0 0 0 0 0 -3.8000 1.2900 0.0000 C 0 0 0 0 0 0 -4.7900 1.2900 0.0000 C 0 0 0 0 0 0 -5.3000 0.4100 0.0000 C 0 0 0 0 0 0 -4.8000 -0.4400 0.0000 C 0 0 0 0 0 0 -3.8000 -0.4400 0.0000 C 0 0 0 0 0 0 -5.3300 -1.2900 0.0000 C 0 0 0 0 0 0 -4.4600 -1.8100 0.0000 C 0 0 0 0 0 0 -5.8500 -2.1400 0.0000 C 0 0 0 0 0 0 -6.1900 -0.7500 0.0000 C 0 0 0 0 0 0 -5.3000 2.1400 0.0000 Br 0 0 0 0 0 0 -3.3000 2.1400 0.0000 O 0 0 0 0 0 0 -0.2900 -1.3000 0.0000 C 0 0 0 0 0 0 0.6900 -1.3000 0.0000 C 0 0 0 0 0 0 2.2000 -1.4400 0.0000 O 0 0 0 0 0 0 2.2000 0.5700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 29 2 0 1 30 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 9 10 2 0 9 28 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 27 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 16 26 1 0 17 18 2 0 17 25 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 27 28 2 0 M END > (8778) ST088244 > (8778) C22H28BrN3O3S > (8778) 494.452728271484 > (8778) > (8778) 110 > (8778) B > (8778) 9 > (8778) MyriaScreenII > (8778) http://myriascreen.com/ > (8778) S(N1CCC(CC1)C)(c1ccc(/N=N\c2c(c(Br)cc(c2)C(C)(C)C)O)cc1)(=O)=O > (8778) 1-[(4-{[5-(tert-butyl)-3-bromo-2-hydroxyphenyl]diazenyl}phenyl)sulfonyl]-4-met hylpiperidine > (8778) 6 > (8778) 3 > (8778) 1 > (8778) -5.77414989471436 > (8778) 6.03609657287598 > (8778) 3 > (8778) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.5000 0.0100 0.0000 C 0 0 0 0 0 0 -0.0100 -0.8600 0.0000 C 0 0 0 0 0 0 -1.0100 -0.8600 0.0000 N 0 0 0 0 0 0 -1.5100 0.0100 0.0000 C 0 0 0 0 0 0 -1.0000 0.8800 0.0000 C 0 0 0 0 0 0 0.0000 0.8800 0.0000 C 0 0 0 0 0 0 0.4800 1.7300 0.0000 C 0 0 0 0 0 0 -2.5000 0.0100 0.0000 C 0 0 0 0 0 0 0.4700 -1.7300 0.0000 O 0 0 0 0 0 0 1.5000 0.0100 0.0000 C 0 0 0 0 0 0 2.5000 0.0100 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 10 11 3 0 M END > (8779) ST088245 > (8779) C8H8N2O > (8779) 148.164398193359 > (8779) > (8779) 110 > (8779) C > (8779) 9 > (8779) MyriaScreenII > (8779) http://myriascreen.com/ > (8779) c1(c(nc(C)cc1C)O)C#N > (8779) 2-hydroxy-4,6-dimethylpyridine-3-carbonitrile > (8779) 3 > (8779) 4 > (8779) 1 > (8779) -2.83931422233582 > (8779) 1.06578719615936 > (8779) 1 > (8779) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 0.9300 -0.9500 0.0000 O 0 0 0 0 0 0 1.8200 -0.4800 0.0000 C 0 0 0 0 0 0 1.6400 0.5100 0.0000 N 0 0 0 0 0 0 0.6500 0.6500 0.0000 N 0 0 0 0 0 0 0.2100 -0.2400 0.0000 C 0 0 0 0 0 0 -0.7800 -0.3900 0.0000 C 0 0 0 0 0 0 -1.4000 0.3900 0.0000 C 0 0 0 0 0 0 -2.3900 0.2400 0.0000 C 0 0 0 0 0 0 -2.7500 -0.6900 0.0000 C 0 0 0 0 0 0 -2.1200 -1.4700 0.0000 C 0 0 0 0 0 0 -1.1400 -1.3200 0.0000 C 0 0 0 0 0 0 -1.0300 1.3200 0.0000 O 0 0 0 0 0 0 -0.0400 1.4700 0.0000 C 0 0 0 0 0 0 2.7500 -0.8300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 12 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 M END > (8780) ST088262 > (8780) C9H8N2O3 > (8780) 192.174194335938 > (8780) > (8780) 110 > (8780) D > (8780) 9 > (8780) MyriaScreenII > (8780) http://myriascreen.com/ > (8780) o1c(c2c(cccc2)OC)nnc1O > (8780) 5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-ol > (8780) 5 > (8780) 4 > (8780) 3 > (8780) -2.79611992835999 > (8780) 0.465915590524673 > (8780) 3 > (8780) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.8900 -0.1400 0.0000 C 0 0 0 0 0 0 0.8800 -0.0900 0.0000 N 0 0 0 0 0 0 0.4200 0.7800 0.0000 C 0 0 0 0 0 0 -0.5800 0.8300 0.0000 C 0 0 0 0 0 0 -1.0400 1.7100 0.0000 C 0 0 0 0 0 0 -2.0600 1.7600 0.0000 C 0 0 0 0 0 0 -2.6200 2.5900 0.0000 S 0 0 0 0 0 0 -3.5700 2.3100 0.0000 C 0 0 0 0 0 0 -3.6200 1.3200 0.0000 C 0 0 0 0 0 0 -2.6800 0.9700 0.0000 C 0 0 0 0 0 0 0.9500 1.6500 0.0000 O 0 0 0 0 0 0 2.3500 -1.0300 0.0000 N 0 0 0 0 0 0 2.0000 -1.9700 0.0000 C 0 0 0 0 0 0 2.7800 -2.5900 0.0000 C 0 0 0 0 0 0 3.6200 -2.0500 0.0000 C 0 0 0 0 0 0 3.3500 -1.1000 0.0000 C 0 0 0 0 0 0 2.4300 0.6900 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 17 2 0 2 3 1 0 3 4 1 0 3 11 2 0 4 5 2 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (8781) ST088273 > (8781) C12H14N2OS2 > (8781) 266.388031005859 > (8781) > (8781) 110 > (8781) E > (8781) 9 > (8781) MyriaScreenII > (8781) http://myriascreen.com/ > (8781) C(NC(/C=C\c1sccc1)=O)(N1CCCC1)=S > (8781) (2E)-N-(pyrrolidinylthioxomethyl)-3-(2-thienyl)prop-2-enamide > (8781) 3 > (8781) 4 > (8781) 2 > (8781) -3.76924443244934 > (8781) 2.09471893310547 > (8781) 1 > (8781) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 0.4100 -0.5000 0.0000 C 0 0 0 0 0 0 0.1000 -1.4600 0.0000 N 0 0 0 0 0 0 -0.8700 -1.6700 0.0000 C 0 0 0 0 0 0 -1.1700 -2.6400 0.0000 C 0 0 0 0 0 0 -0.5000 -3.3600 0.0000 N 0 0 0 0 0 0 0.4900 -3.1200 0.0000 C 0 0 0 0 0 0 0.7900 -2.1800 0.0000 C 0 0 0 0 0 0 -2.1600 -2.8600 0.0000 O 0 0 0 0 0 0 -1.5800 -0.9300 0.0000 C 0 0 0 0 0 0 -2.5400 -1.1700 0.0000 C 0 0 0 0 0 0 -2.7600 -1.9600 0.0000 O 0 0 0 0 0 0 -3.2200 -0.4300 0.0000 O 0 0 0 0 0 0 -4.2000 -0.6500 0.0000 C 0 0 0 0 0 0 -4.8800 0.0900 0.0000 C 0 0 0 0 0 0 -4.7800 1.0900 0.0000 O 0 0 0 0 0 0 -5.7200 1.4700 0.0000 C 0 0 0 0 0 0 -6.3500 0.7300 0.0000 C 0 0 0 0 0 0 -5.8700 -0.1500 0.0000 C 0 0 0 0 0 0 1.3900 -0.2500 0.0000 N 0 0 0 0 0 0 1.6900 0.6900 0.0000 C 0 0 0 0 0 0 2.6800 0.9300 0.0000 C 0 0 0 0 0 0 2.9800 1.8900 0.0000 C 0 0 0 0 0 0 3.9600 2.1400 0.0000 C 0 0 0 0 0 0 4.6700 1.4100 0.0000 C 0 0 0 0 0 0 5.6500 1.6700 0.0000 C 0 0 0 0 0 0 5.9100 2.6600 0.0000 C 0 0 0 0 0 0 5.2000 3.3600 0.0000 C 0 0 0 0 0 0 4.2200 3.1000 0.0000 C 0 0 0 0 0 0 6.3500 0.9700 0.0000 C 0 0 0 0 0 0 6.0900 0.0100 0.0000 C 0 0 0 0 0 0 5.1000 -0.2700 0.0000 C 0 0 0 0 0 0 4.4000 0.4500 0.0000 C 0 0 0 0 0 0 1.0100 1.4400 0.0000 O 0 0 0 0 0 0 -0.2700 0.2500 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 34 2 0 2 3 1 0 2 7 1 0 3 4 1 0 3 9 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 18 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 20 21 1 0 20 33 2 0 21 22 2 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 24 32 1 0 25 26 2 0 25 29 1 0 26 27 1 0 27 28 2 0 29 30 2 0 30 31 1 0 31 32 2 0 M END > (8782) ST088288 > (8782) C25H27N3O5S > (8782) 481.572601318359 > (8782) > (8782) 110 > (8782) F > (8782) 9 > (8782) MyriaScreenII > (8782) http://myriascreen.com/ > (8782) C(N1C(C(=O)NCC1)CC(=O)OCC1OCCC1)(NC(/C=C\c1c2c(cccc2)ccc1)=O)=S > (8782) oxolan-2-ylmethyl 2-{1-[((2E)-3-naphthylprop-2-enoylamino)thioxomethyl]-3-oxop iperazin-2-yl}acetate > (8782) 8 > (8782) 4 > (8782) 7 > (8782) -5.01593112945557 > (8782) 2.85108399391174 > (8782) 5 > (8782) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 2.2300 0.4600 0.0000 C 0 0 0 0 0 0 1.2300 0.4600 0.0000 C 0 0 0 0 0 0 0.7300 -0.4000 0.0000 O 0 0 0 0 0 0 -0.2800 -0.4200 0.0000 C 0 0 0 0 0 0 -0.7700 -1.2800 0.0000 C 0 0 0 0 0 0 -1.7600 -1.2900 0.0000 C 0 0 0 0 0 0 -2.2800 -0.4300 0.0000 C 0 0 0 0 0 0 -3.2600 -0.4500 0.0000 C 0 0 0 0 0 0 -3.7700 0.4200 0.0000 C 0 0 0 0 0 0 -4.7700 0.4100 0.0000 C 0 0 0 0 0 0 -5.2700 -0.4600 0.0000 C 0 0 0 0 0 0 -4.7400 -1.3400 0.0000 C 0 0 0 0 0 0 -3.7400 -1.3100 0.0000 C 0 0 0 0 0 0 -1.8000 0.4200 0.0000 C 0 0 0 0 0 0 -0.7700 0.4400 0.0000 C 0 0 0 0 0 0 0.7300 1.3300 0.0000 C 0 0 0 0 0 0 -0.2400 1.3400 0.0000 C 0 0 0 0 0 0 2.7200 1.3300 0.0000 O 0 0 0 0 0 0 2.7400 -0.4200 0.0000 N 0 0 0 0 0 0 3.7400 -0.4100 0.0000 C 0 0 0 0 0 0 4.2400 0.4300 0.0000 C 0 0 0 0 0 0 5.2700 0.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 2 0 16 17 1 0 19 20 1 0 20 21 1 0 21 22 2 0 M END > (8783) ST088299 > (8783) C19H21NO2 > (8783) 295.381286621094 > (8783) > (8783) 110 > (8783) G > (8783) 9 > (8783) MyriaScreenII > (8783) http://myriascreen.com/ > (8783) C(C(Oc1ccc(cc1)c1ccccc1)CC)(=O)NCC=C > (8783) 2-(4-phenylphenoxy)-N-prop-2-enylbutanamide > (8783) 3 > (8783) 4 > (8783) 5 > (8783) -5.00878953933716 > (8783) 5.40093946456909 > (8783) 2 > (8783) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.0400 -0.0500 0.0000 N 0 0 0 0 0 0 0.8600 0.5400 0.0000 C 0 0 0 0 0 0 1.6500 -0.0500 0.0000 C 0 0 0 0 0 0 1.3400 -1.0100 0.0000 C 0 0 0 0 0 0 0.3200 -0.9800 0.0000 C 0 0 0 0 0 0 -0.2700 -1.8000 0.0000 O 0 0 0 0 0 0 2.6100 0.2000 0.0000 N 0 0 0 0 0 0 2.8600 1.1600 0.0000 C 0 0 0 0 0 0 3.8200 1.4500 0.0000 C 0 0 0 0 0 0 4.5500 0.6800 0.0000 C 0 0 0 0 0 0 5.5400 0.8400 0.0000 C 0 0 0 0 0 0 5.8900 1.8000 0.0000 O 0 0 0 0 0 0 6.0900 0.0400 0.0000 O 0 0 0 0 0 0 4.2700 -0.2500 0.0000 C 0 0 0 0 0 0 3.3100 -0.5000 0.0000 C 0 0 0 0 0 0 0.8600 1.5600 0.0000 O 0 0 0 0 0 0 -0.8600 0.3500 0.0000 C 0 0 0 0 0 0 -1.6500 -0.2800 0.0000 C 0 0 0 0 0 0 -2.5800 0.0900 0.0000 C 0 0 0 0 0 0 -2.7500 1.0800 0.0000 C 0 0 0 0 0 0 -1.9300 1.7300 0.0000 C 0 0 0 0 0 0 -1.0000 1.3300 0.0000 C 0 0 0 0 0 0 -3.6800 1.3900 0.0000 O 0 0 0 0 0 0 -4.4100 0.7400 0.0000 C 0 0 0 0 0 0 -5.3600 1.0500 0.0000 C 0 0 0 0 0 0 -6.0900 0.3900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 1 0 7 15 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 2 0 11 13 1 0 14 15 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > (8784) ST088316 > (8784) C19H24N2O5 > (8784) 360.410034179688 > (8784) > (8784) 110 > (8784) H > (8784) 9 > (8784) MyriaScreenII > (8784) http://myriascreen.com/ > (8784) N1(C(C(N2CCC(C(=O)O)CC2)CC1=O)=O)c1ccc(cc1)OCCC > (8784) 1-[2,5-dioxo-1-(4-propoxyphenyl)azolidin-3-yl]piperidine-4-carboxylic acid > (8784) 7 > (8784) 4 > (8784) 4 > (8784) -3.65590047836304 > (8784) 0.392089396715164 > (8784) 5 > (8784) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 0.5800 -1.9600 0.0000 O 0 0 0 0 0 0 1.3900 -1.3800 0.0000 C 0 0 0 0 0 0 1.0800 -0.4200 0.0000 C 0 0 0 0 0 0 0.0800 -0.4200 0.0000 C 0 0 0 0 0 0 -0.2300 -1.3800 0.0000 C 0 0 0 0 0 0 -1.1800 -1.6900 0.0000 C 0 0 0 0 0 0 -1.9200 -1.0200 0.0000 C 0 0 0 0 0 0 -2.8700 -1.3300 0.0000 C 0 0 0 0 0 0 -3.0800 -2.3000 0.0000 C 0 0 0 0 0 0 -2.3300 -2.9700 0.0000 C 0 0 0 0 0 0 -1.3800 -2.6600 0.0000 C 0 0 0 0 0 0 -4.0300 -2.6200 0.0000 Cl 0 0 0 0 0 0 -3.6100 -0.6600 0.0000 C 0 0 0 0 0 0 -3.4100 0.3200 0.0000 O 0 0 0 0 0 0 -4.5600 -0.9700 0.0000 O 0 0 0 0 0 0 2.3400 -1.6900 0.0000 C 0 0 0 0 0 0 3.0900 -1.0200 0.0000 C 0 0 0 0 0 0 2.9000 -0.1700 0.0000 C 0 0 0 0 0 0 3.5400 0.4100 0.0000 N 0 0 0 0 0 0 4.5600 -0.7100 0.0000 N 0 0 0 0 0 0 3.9100 -1.3000 0.0000 C 0 0 0 0 0 0 4.1300 -2.2700 0.0000 C 0 0 0 0 0 0 3.6000 1.4100 0.0000 C 0 0 0 0 0 0 4.4400 1.9500 0.0000 N 0 0 0 0 0 0 4.1800 2.9200 0.0000 N 0 0 0 0 0 0 3.1800 2.9700 0.0000 N 0 0 0 0 0 0 2.8200 2.0400 0.0000 N 0 0 0 0 0 0 1.9600 0.1300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 1 0 13 15 2 0 16 17 2 0 17 18 1 0 17 21 1 0 18 19 1 0 18 28 2 0 19 20 1 0 19 23 1 0 20 21 2 0 21 22 1 0 23 24 2 0 23 27 1 0 24 25 1 0 25 26 2 0 26 27 1 0 M END > (8785) ST088323 > (8785) C17H11ClN6O4 > (8785) 398.765075683594 > (8785) > (8785) 110 > (8785) A > (8785) 10 > (8785) MyriaScreenII > (8785) http://myriascreen.com/ > (8785) o1c(ccc1c1cc(c(cc1)Cl)C(O)=O)/C=C1/C(N(c2nnn[nH]2)N=C1C)=O > (8785) 2-chloro-5-{5-[(1-(1H-1,2,3,4-tetraazol-5-yl)-3-methyl-5-oxo(1,2-diazolin-4-yl idene))methyl](2-furyl)}benzoic acid > (8785) 10 > (8785) 4 > (8785) 4 > (8785) -4.12655353546143 > (8785) 2.60528182983398 > (8785) 4 > (8785) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.7400 0.0100 0.0000 N 0 0 0 0 0 0 0.7400 0.9300 0.0000 C 0 0 0 0 0 0 -0.9000 0.9300 0.0000 C 0 0 0 0 0 0 -0.9000 0.0100 0.0000 C 0 0 0 0 0 0 -0.0800 -0.4400 0.0000 C 0 0 0 0 0 0 -0.0700 -1.4200 0.0000 O 0 0 0 0 0 0 -1.7000 -0.4400 0.0000 C 0 0 0 0 0 0 -2.5200 0.0100 0.0000 C 0 0 0 0 0 0 -2.5200 0.9300 0.0000 C 0 0 0 0 0 0 -1.7000 1.3900 0.0000 C 0 0 0 0 0 0 -3.3700 1.4200 0.0000 C 0 0 0 0 0 0 1.5900 1.4200 0.0000 O 0 0 0 0 0 0 1.5900 -0.4600 0.0000 C 0 0 0 0 0 0 2.4400 0.0500 0.0000 C 0 0 0 0 0 0 2.4500 1.0700 0.0000 O 0 0 0 0 0 0 3.3700 -0.4900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 2 3 1 0 2 12 2 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 13 14 1 0 14 15 2 0 14 16 1 0 M END > (8786) ST088330 > (8786) C11H9NO4 > (8786) 219.196792602539 > (8786) > (8786) 110 > (8786) B > (8786) 10 > (8786) MyriaScreenII > (8786) http://myriascreen.com/ > (8786) N1(C(c2cc(C)ccc2C1=O)=O)CC(=O)O > (8786) 2-(5-methyl-1,3-dioxobenzo[c]azolin-2-yl)acetic acid > (8786) 5 > (8786) 4 > (8786) 3 > (8786) -2.50009965896606 > (8786) -0.899486899375916 > (8786) 4 > (8786) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.5900 1.7700 0.0000 C 0 0 0 0 0 0 0.3300 0.8000 0.0000 C 0 0 0 0 0 0 -0.5300 0.3000 0.0000 N 0 0 0 0 0 0 -0.5300 -0.6900 0.0000 C 0 0 0 0 0 0 -1.4000 -1.1900 0.0000 C 0 0 0 0 0 0 -1.4000 -2.2000 0.0000 C 0 0 0 0 0 0 -0.5300 -2.7000 0.0000 C 0 0 0 0 0 0 0.3300 -2.2000 0.0000 C 0 0 0 0 0 0 0.3400 -1.1900 0.0000 C 0 0 0 0 0 0 -0.5300 -3.7000 0.0000 C 0 0 0 0 0 0 -2.2600 -2.7000 0.0000 C 0 0 0 0 0 0 1.5500 2.0200 0.0000 C 0 0 0 0 0 0 2.2600 1.3200 0.0000 Cl 0 0 0 0 0 0 1.8000 2.9900 0.0000 C 0 0 0 0 0 0 1.0900 3.7000 0.0000 C 0 0 0 0 0 0 0.1300 3.4400 0.0000 C 0 0 0 0 0 0 -0.1200 2.4600 0.0000 C 0 0 0 0 0 0 -1.0900 2.2000 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 17 2 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 6 11 1 0 7 8 2 0 7 10 1 0 8 9 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 M END > (8787) ST088344 > (8787) C15H15ClFN > (8787) 263.741943359375 > (8787) > (8787) 110 > (8787) C > (8787) 10 > (8787) MyriaScreenII > (8787) http://myriascreen.com/ > (8787) c1(CNc2cc(C)c(cc2)C)c(Cl)cccc1F > (8787) (3,4-dimethylphenyl)[(2-chloro-6-fluorophenyl)methyl]amine > (8787) 1 > (8787) 4 > (8787) 2 > (8787) -4.84584188461304 > (8787) 5.73543214797974 > (8787) 0 > (8787) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 2.2900 -0.6800 0.0000 C 0 0 0 0 0 0 2.7900 0.1800 0.0000 C 0 0 0 0 0 0 3.8000 0.1800 0.0000 C 0 0 0 0 0 0 4.2900 -0.6800 0.0000 C 0 0 0 0 0 0 3.7900 -1.5500 0.0000 C 0 0 0 0 0 0 2.7900 -1.5500 0.0000 C 0 0 0 0 0 0 4.2900 -2.4200 0.0000 Cl 0 0 0 0 0 0 4.3000 1.0400 0.0000 Cl 0 0 0 0 0 0 1.3000 -0.6800 0.0000 N 0 0 0 0 0 0 0.8000 0.1800 0.0000 C 0 0 0 0 0 0 -0.1700 0.4300 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2800 0.0000 C 0 0 0 0 0 0 -1.8500 -0.0200 0.0000 C 0 0 0 0 0 0 -2.1100 0.9400 0.0000 C 0 0 0 0 0 0 -1.4000 1.6500 0.0000 C 0 0 0 0 0 0 -0.4300 1.3900 0.0000 C 0 0 0 0 0 0 -3.0700 1.2000 0.0000 O 0 0 0 0 0 0 -3.3300 2.1700 0.0000 C 0 0 0 0 0 0 -4.3000 2.4200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 18 19 1 0 M END > (8788) ST088358 > (8788) C15H15Cl2NO > (8788) 296.195648193359 > (8788) > (8788) 110 > (8788) D > (8788) 10 > (8788) MyriaScreenII > (8788) http://myriascreen.com/ > (8788) c1(cc(Cl)cc(c1)Cl)NCc1ccc(cc1)OCC > (8788) (3,5-dichlorophenyl)[(4-ethoxyphenyl)methyl]amine > (8788) 2 > (8788) 4 > (8788) 2 > (8788) -4.93141269683838 > (8788) 5.67303609848022 > (8788) 1 > (8788) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.1600 1.7700 0.0000 C 0 0 0 0 0 0 -0.0900 0.8000 0.0000 C 0 0 0 0 0 0 -0.9700 0.3000 0.0000 N 0 0 0 0 0 0 -0.9700 -0.6900 0.0000 C 0 0 0 0 0 0 -0.0900 -1.1900 0.0000 C 0 0 0 0 0 0 -0.0900 -2.2000 0.0000 C 0 0 0 0 0 0 -0.9700 -2.7000 0.0000 C 0 0 0 0 0 0 -1.8200 -2.2000 0.0000 C 0 0 0 0 0 0 -1.8300 -1.1900 0.0000 C 0 0 0 0 0 0 -0.9700 -3.7000 0.0000 C 0 0 0 0 0 0 -0.5600 2.4600 0.0000 C 0 0 0 0 0 0 -1.5100 2.2000 0.0000 F 0 0 0 0 0 0 -0.3000 3.4400 0.0000 C 0 0 0 0 0 0 0.6700 3.7000 0.0000 C 0 0 0 0 0 0 1.3800 2.9900 0.0000 C 0 0 0 0 0 0 1.1200 2.0200 0.0000 C 0 0 0 0 0 0 1.8300 1.3200 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 16 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (8789) ST088360 > (8789) C14H13ClFN > (8789) 249.715057373047 > (8789) > (8789) 110 > (8789) E > (8789) 10 > (8789) MyriaScreenII > (8789) http://myriascreen.com/ > (8789) c1(CNc2ccc(cc2)C)c(F)cccc1Cl > (8789) [(6-chloro-2-fluorophenyl)methyl](4-methylphenyl)amine > (8789) 1 > (8789) 4 > (8789) 2 > (8789) -4.58743953704834 > (8789) 5.1414737701416 > (8789) 0 > (8789) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -1.0400 -4.5800 0.0000 C 0 0 0 0 0 0 -0.1400 -3.8900 0.0000 C 0 0 0 0 0 0 -0.3800 -3.0000 0.0000 C 0 0 0 0 0 0 -0.0700 -2.1200 0.0000 C 0 0 0 0 0 0 -0.9500 -2.6900 0.0000 C 0 0 0 0 0 0 -0.6700 -3.6400 0.0000 C 0 0 0 0 0 0 0.3500 -3.7400 0.0000 C 0 0 0 0 0 0 1.2100 -3.1400 0.0000 C 0 0 0 0 0 0 0.8200 -3.9800 0.0000 C 0 0 0 0 0 0 0.9200 -2.2000 0.0000 C 0 0 0 0 0 0 0.0700 -1.1200 0.0000 C 0 0 0 0 0 0 1.0000 -0.7400 0.0000 O 0 0 0 0 0 0 -0.7200 -0.5100 0.0000 C 0 0 0 0 0 0 -1.2600 0.3400 0.0000 C 0 0 0 0 0 0 -0.7900 1.2200 0.0000 N 0 0 0 0 0 0 0.2100 1.2600 0.0000 C 0 0 0 0 0 0 0.6700 2.1500 0.0000 C 0 0 0 0 0 0 1.6700 2.1900 0.0000 C 0 0 0 0 0 0 2.2000 1.3400 0.0000 C 0 0 0 0 0 0 1.7300 0.4500 0.0000 C 0 0 0 0 0 0 0.7400 0.4200 0.0000 C 0 0 0 0 0 0 2.2600 -0.3900 0.0000 C 0 0 0 0 0 0 3.2000 1.3800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 1 0 4 10 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 23 1 0 20 21 2 0 20 22 1 0 M END > (8790) ST088362 > (8790) C21H29NO > (8790) 311.467407226563 > (8790) > (8790) 110 > (8790) F > (8790) 10 > (8790) MyriaScreenII > (8790) http://myriascreen.com/ > (8790) C1C2CC3(C(=O)CCNc4ccc(c(c4)C)C)CC1CC(C3)C2 > (8790) 1-adamantanyl-3-[(3,4-dimethylphenyl)amino]propan-1-one > (8790) 2 > (8790) 3 > (8790) 3 > (8790) -5.51696443557739 > (8790) 6.65610599517822 > (8790) 1 > (8790) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 0.0100 -1.0000 0.0000 C 0 0 0 0 0 0 0.0100 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 O 0 0 0 0 0 0 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7400 1.0000 0.0000 C 0 0 0 0 0 0 1.7400 2.0000 0.0000 C 0 0 0 0 0 0 0.8700 2.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0.0100 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 3.4600 -0.0100 0.0000 N 0 0 0 0 0 0 2.6000 -2.5000 0.0000 N 0 0 0 0 0 0 -0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 O 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 -2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 -2.3400 0.4600 0.0000 C 0 0 0 0 0 0 -2.8600 -1.4700 0.0000 C 0 0 0 0 0 0 -3.4600 -0.0100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 3 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 M END > (8791) ST088374 > (8791) C18H20N2O3 > (8791) 312.368469238281 > (8791) > (8791) 110 > (8791) G > (8791) 10 > (8791) MyriaScreenII > (8791) http://myriascreen.com/ > (8791) C1(=C(C)OC(=C(C1c1ccccc1)C#N)N)C(=O)OC(C)(C)C > (8791) tert-butyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate > (8791) 5 > (8791) 4 > (8791) 2 > (8791) -4.40634393692017 > (8791) 3.53233194351196 > (8791) 3 > (8791) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 0.0100 -1.5000 0.0000 C 0 0 0 0 0 0 0.0100 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 -3.0000 0.0000 O 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 1.7400 0.5000 0.0000 C 0 0 0 0 0 0 1.7400 1.5000 0.0000 C 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0.0100 0.5000 0.0000 C 0 0 0 0 0 0 0.8600 3.0000 0.0000 Cl 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -0.5100 0.0000 N 0 0 0 0 0 0 2.6000 -3.0000 0.0000 N 0 0 0 0 0 0 -0.8600 -3.0000 0.0000 C 0 0 0 0 0 0 -0.8600 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 O 0 0 0 0 0 0 -1.7300 -1.5100 0.0000 O 0 0 0 0 0 0 -2.6000 -1.0100 0.0000 C 0 0 0 0 0 0 -2.3400 -0.0400 0.0000 C 0 0 0 0 0 0 -2.8600 -1.9700 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 3 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 M END > (8792) ST088378 > (8792) C18H19ClN2O3 > (8792) 346.813232421875 > (8792) > (8792) 110 > (8792) H > (8792) 10 > (8792) MyriaScreenII > (8792) http://myriascreen.com/ > (8792) C1(=C(C)OC(N)=C(C1c1ccc(cc1)Cl)C#N)C(=O)OC(C)(C)C > (8792) tert-butyl 6-amino-4-(4-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate > (8792) 5 > (8792) 4 > (8792) 2 > (8792) -4.68229341506958 > (8792) 4.1889123916626 > (8792) 3 > (8792) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -4.3200 -3.0100 0.0000 C 0 0 0 0 0 0 -4.3200 -4.0100 0.0000 C 0 0 0 0 0 0 -3.4500 -4.5100 0.0000 C 0 0 0 0 0 0 -2.5800 -4.0100 0.0000 C 0 0 0 0 0 0 -2.5900 -3.0000 0.0000 C 0 0 0 0 0 0 -3.4500 -2.5100 0.0000 C 0 0 0 0 0 0 -1.7200 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8500 -3.0000 0.0000 C 0 0 0 0 0 0 -0.8500 -4.0000 0.0000 C 0 0 0 0 0 0 -1.7200 -4.5000 0.0000 O 0 0 0 0 0 0 0.0200 -4.5000 0.0000 O 0 0 0 0 0 0 0.0100 -2.4900 0.0000 C 0 0 0 0 0 0 0.8800 -2.9900 0.0000 O 0 0 0 0 0 0 0.0100 -1.4900 0.0000 C 0 0 0 0 0 0 0.8700 -0.9900 0.0000 C 0 0 0 0 0 0 0.8700 0.0100 0.0000 N 0 0 0 0 0 0 1.7300 0.5100 0.0000 C 0 0 0 0 0 0 2.6000 0.0100 0.0000 C 0 0 0 0 0 0 3.4600 0.5200 0.0000 C 0 0 0 0 0 0 3.4600 1.5200 0.0000 C 0 0 0 0 0 0 2.5900 2.0100 0.0000 C 0 0 0 0 0 0 1.7300 1.5100 0.0000 C 0 0 0 0 0 0 4.3200 2.0200 0.0000 O 0 0 0 0 0 0 4.3100 3.0200 0.0000 C 0 0 0 0 0 0 3.4400 3.5100 0.0000 C 0 0 0 0 0 0 3.4400 4.5100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 2 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > (8793) ST088382 > (8793) C21H21NO4 > (8793) 351.402069091797 > (8793) > (8793) 110 > (8793) A > (8793) 11 > (8793) MyriaScreenII > (8793) http://myriascreen.com/ > (8793) c1ccc2oc(c(C(=O)CCNc3ccc(cc3)OCCC)cc2c1)=O > (8793) 3-{3-[(4-propoxyphenyl)amino]propanoyl}chromen-2-one > (8793) 5 > (8793) 4 > (8793) 6 > (8793) -4.97342777252197 > (8793) 4.58179187774658 > (8793) 4 > (8793) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.1200 1.5700 0.0000 C 0 0 0 0 0 0 0.1200 0.5700 0.0000 C 0 0 0 0 0 0 0.9900 0.0700 0.0000 C 0 0 0 0 0 0 1.8500 0.5700 0.0000 C 0 0 0 0 0 0 1.8500 1.5800 0.0000 C 0 0 0 0 0 0 0.9800 2.0700 0.0000 C 0 0 0 0 0 0 0.9900 -0.9300 0.0000 C 0 0 0 0 0 0 1.8500 -1.4200 0.0000 O 0 0 0 0 0 0 0.1300 -1.4300 0.0000 N 0 0 0 0 0 0 0.1400 -2.4300 0.0000 C 0 0 0 0 0 0 -0.7200 -2.9300 0.0000 C 0 0 0 0 0 0 -1.5900 -2.4400 0.0000 O 0 0 0 0 0 0 -1.6000 -1.4500 0.0000 C 0 0 0 0 0 0 -0.7400 -0.9400 0.0000 C 0 0 0 0 0 0 -0.7400 0.0800 0.0000 O 0 0 0 0 0 0 -1.4500 0.7900 0.0000 C 0 0 0 0 0 0 -1.1900 1.7600 0.0000 C 0 0 0 0 0 0 -1.9000 2.4800 0.0000 C 0 0 0 0 0 0 -2.8700 2.2200 0.0000 C 0 0 0 0 0 0 -3.1300 1.2400 0.0000 C 0 0 0 0 0 0 -2.4200 0.5300 0.0000 C 0 0 0 0 0 0 -3.5800 2.9200 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (8794) ST088402 > (8794) C17H18N2O3 > (8794) 298.341613769531 > (8794) > (8794) 110 > (8794) B > (8794) 11 > (8794) MyriaScreenII > (8794) http://myriascreen.com/ > (8794) c1cccc(C(=O)N2CCOCC2)c1Oc1ccc(cc1)N > (8794) 2-(4-aminophenoxy)phenyl morpholin-4-yl ketone > (8794) 5 > (8794) 4 > (8794) 2 > (8794) -3.97764205932617 > (8794) 2.09484219551086 > (8794) 3 > (8794) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -1.0000 2.5900 0.0000 C 0 0 0 0 0 0 -2.0000 2.6000 0.0000 C 0 0 0 0 0 0 -2.5000 1.7400 0.0000 C 0 0 0 0 0 0 -2.0000 0.8700 0.0000 C 0 0 0 0 0 0 -1.0000 0.8700 0.0000 C 0 0 0 0 0 0 -0.5000 1.7300 0.0000 C 0 0 0 0 0 0 -0.5100 0.0100 0.0000 C 0 0 0 0 0 0 -1.0100 -0.8600 0.0000 O 0 0 0 0 0 0 0.5000 0.0100 0.0000 N 0 0 0 0 0 0 1.0000 -0.8600 0.0000 C 0 0 0 0 0 0 0.2800 -1.5700 0.0000 C 0 0 0 0 0 0 1.7000 -0.1500 0.0000 C 0 0 0 0 0 0 1.5000 -1.7300 0.0000 C 0 0 0 0 0 0 1.0000 -2.6000 0.0000 O 0 0 0 0 0 0 0.0000 -2.6000 0.0000 C 0 0 0 0 0 0 -0.5000 -3.4700 0.0000 C 0 0 0 0 0 0 2.5000 -1.7300 0.0000 O 0 0 0 0 0 0 -2.4900 3.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 1 0 M END > (8795) ST088450 > (8795) C14H19NO3 > (8795) 249.309799194336 > (8795) > (8795) 110 > (8795) C > (8795) 11 > (8795) MyriaScreenII > (8795) http://myriascreen.com/ > (8795) c1cc(C(=O)NC(C)(C)C(OCC)=O)ccc1C > (8795) ethyl 2-methyl-2-[(4-methylphenyl)carbonylamino]propanoate > (8795) 4 > (8795) 4 > (8795) 4 > (8795) -4.14623260498047 > (8795) 3.58242774009705 > (8795) 3 > (8795) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -2.1700 0.5600 0.0000 C 0 0 0 0 0 0 -2.1700 -0.4400 0.0000 C 0 0 0 0 0 0 -1.3000 -0.9400 0.0000 C 0 0 0 0 0 0 -0.4300 -0.4400 0.0000 C 0 0 0 0 0 0 -0.4400 0.5700 0.0000 C 0 0 0 0 0 0 -1.3000 1.0700 0.0000 C 0 0 0 0 0 0 0.4300 -0.9300 0.0000 C 0 0 0 0 0 0 0.4400 -1.9300 0.0000 O 0 0 0 0 0 0 1.3000 -0.4300 0.0000 C 0 0 0 0 0 0 2.1700 -0.9300 0.0000 C 0 0 0 0 0 0 3.0300 -0.4300 0.0000 C 0 0 0 0 0 0 3.9000 -0.9200 0.0000 O 0 0 0 0 0 0 3.0300 0.5700 0.0000 O 0 0 0 0 0 0 -3.0300 1.0600 0.0000 C 0 0 0 0 0 0 -3.5400 0.2000 0.0000 C 0 0 0 0 0 0 -2.5400 1.9300 0.0000 C 0 0 0 0 0 0 -3.9000 1.5600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 14 15 1 0 14 16 1 0 14 17 1 0 M END > (8796) ST088458 > (8796) C14H18O3 > (8796) 234.295120239258 > (8796) > (8796) 110 > (8796) D > (8796) 11 > (8796) MyriaScreenII > (8796) http://myriascreen.com/ > (8796) c1(ccc(C(=O)CCC(O)=O)cc1)C(C)(C)C > (8796) 4-[4-(tert-butyl)phenyl]-4-oxobutanoic acid > (8796) 3 > (8796) 4 > (8796) 4 > (8796) -4.01214647293091 > (8796) 3.48614001274109 > (8796) 3 > (8796) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.7400 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2600 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7600 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8700 0.7400 0.0000 C 0 0 0 0 0 0 -1.7400 1.2400 0.0000 C 0 0 0 0 0 0 -0.0100 1.2500 0.0000 C 0 0 0 0 0 0 0.8600 0.7500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7600 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 O 0 0 0 0 0 0 1.7200 1.2600 0.0000 C 0 0 0 0 0 0 2.5900 0.7600 0.0000 O 0 0 0 0 0 0 2.6000 -0.2400 0.0000 C 0 0 0 0 0 0 1.7200 2.2600 0.0000 O 0 0 0 0 0 0 -1.7300 -1.7600 0.0000 O 0 0 0 0 0 0 -0.8600 -2.2600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 16 1 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 12 13 1 0 12 15 2 0 13 14 1 0 16 17 1 0 M END > (8797) ST088468 > (8797) C13H12O4 > (8797) 232.235885620117 > (8797) > (8797) 110 > (8797) E > (8797) 11 > (8797) MyriaScreenII > (8797) http://myriascreen.com/ > (8797) c1cc2cc(c(O)cc2c(c1)OC)C(OC)=O > (8797) methyl 3-hydroxy-5-methoxynaphthalene-2-carboxylate > (8797) 4 > (8797) 4 > (8797) 4 > (8797) -3.88905477523804 > (8797) 3.1761155128479 > (8797) 4 > (8797) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -0.4400 1.2500 0.0000 N 0 0 0 0 0 0 -0.4300 0.2400 0.0000 C 0 0 0 0 0 0 -1.3100 -0.2600 0.0000 N 0 0 0 0 0 0 -2.1700 0.2400 0.0000 C 0 0 0 0 0 0 -2.1800 1.2500 0.0000 C 0 0 0 0 0 0 -1.3100 1.7600 0.0000 C 0 0 0 0 0 0 -1.3200 2.7500 0.0000 O 0 0 0 0 0 0 -3.0400 1.7400 0.0000 C 0 0 0 0 0 0 -3.9100 1.2400 0.0000 C 0 0 0 0 0 0 -3.9100 0.2400 0.0000 C 0 0 0 0 0 0 -3.0400 -0.2600 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 S 0 0 0 0 0 0 0.4400 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7400 0.0000 C 0 0 0 0 0 0 1.3000 -2.7400 0.0000 C 0 0 0 0 0 0 2.1700 -3.2400 0.0000 C 0 0 0 0 0 0 3.0400 -2.7300 0.0000 C 0 0 0 0 0 0 3.0200 -1.7200 0.0000 C 0 0 0 0 0 0 2.1500 -1.2400 0.0000 C 0 0 0 0 0 0 3.8800 -1.2200 0.0000 F 0 0 0 0 0 0 3.9100 -3.2200 0.0000 F 0 0 0 0 0 0 0.4400 -3.2500 0.0000 Cl 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 1.2900 1.2600 0.0000 C 0 0 0 0 0 0 2.1500 1.7600 0.0000 C 0 0 0 0 0 0 2.1500 2.7500 0.0000 C 0 0 0 0 0 0 3.0100 3.2500 0.0000 C 0 0 0 0 0 0 3.8800 2.7600 0.0000 C 0 0 0 0 0 0 3.8800 1.7600 0.0000 C 0 0 0 0 0 0 3.0200 1.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 2 0 2 12 1 0 3 4 1 0 4 5 1 0 4 11 2 0 5 6 1 0 5 8 2 0 6 7 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 22 1 0 16 17 2 0 17 18 1 0 17 21 1 0 18 19 2 0 18 20 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 30 2 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 M END > (8798) ST088516 > (8798) C23H17ClF2N2OS > (8798) 442.916351318359 > (8798) > (8798) 110 > (8798) F > (8798) 11 > (8798) MyriaScreenII > (8798) http://myriascreen.com/ > (8798) n1(c(nc2c(c1=O)cccc2)SCc1c(cc(c(c1)F)F)Cl)CCc1ccccc1 > (8798) 2-[(2-chloro-4,5-difluorophenyl)methylthio]-3-(2-phenylethyl)-3-hydroquinazoli n-4-one > (8798) 3 > (8798) 3 > (8798) 5 > (8798) -5.96093559265137 > (8798) 6.71882581710815 > (8798) 1 > (8798) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 0.3600 0.6800 0.0000 N 0 0 0 0 0 0 -0.0600 1.5700 0.0000 C 0 0 0 0 0 0 0.5000 2.3800 0.0000 N 0 0 0 0 0 0 -0.1000 3.1600 0.0000 C 0 0 0 0 0 0 -1.0300 2.8300 0.0000 C 0 0 0 0 0 0 -1.8900 3.3000 0.0000 C 0 0 0 0 0 0 -2.7400 2.7900 0.0000 C 0 0 0 0 0 0 -2.7300 1.8000 0.0000 C 0 0 0 0 0 0 -1.8600 1.3200 0.0000 C 0 0 0 0 0 0 -1.0000 1.8400 0.0000 C 0 0 0 0 0 0 0.1800 4.1100 0.0000 O 0 0 0 0 0 0 1.4900 2.3100 0.0000 C 0 0 0 0 0 0 1.9100 1.4100 0.0000 C 0 0 0 0 0 0 1.3500 0.6000 0.0000 C 0 0 0 0 0 0 -0.7500 0.8600 0.0000 C 0 0 0 0 0 0 -1.7000 1.1100 0.0000 C 0 0 0 0 0 0 -2.3900 0.4100 0.0000 C 0 0 0 0 0 0 -2.1300 -0.5400 0.0000 C 0 0 0 0 0 0 -1.1700 -0.7900 0.0000 C 0 0 0 0 0 0 -0.4800 -0.0800 0.0000 C 0 0 0 0 0 0 0.8300 -0.6000 0.0000 S 0 0 0 0 0 0 -0.1000 -0.8200 0.0000 O 0 0 0 0 0 0 1.8200 -0.4000 0.0000 O 0 0 0 0 0 0 1.0700 -1.5700 0.0000 C 0 0 0 0 0 0 0.3800 -2.2800 0.0000 C 0 0 0 0 0 0 0.6400 -3.2400 0.0000 C 0 0 0 0 0 0 1.6000 -3.4800 0.0000 C 0 0 0 0 0 0 2.3000 -2.7800 0.0000 C 0 0 0 0 0 0 2.0300 -1.8200 0.0000 C 0 0 0 0 0 0 1.8600 -4.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 21 1 0 2 3 1 0 2 10 1 0 2 15 1 0 3 4 1 0 3 12 1 0 4 5 1 0 4 11 2 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 21 23 2 0 21 24 1 0 24 25 1 0 24 29 2 0 25 26 2 0 26 27 1 0 27 28 2 0 27 30 1 0 28 29 1 0 M END > (8799) ST088517 > (8799) C24H22N2O3S > (8799) 418.516357421875 > (8799) > (8799) 110 > (8799) G > (8799) 11 > (8799) MyriaScreenII > (8799) http://myriascreen.com/ > (8799) N12C(=O)c3ccccc3C1(c1ccccc1)N(CCC2)S(c1ccc(cc1)C)(=O)=O > (8799) 1-[(4-methylphenyl)sulfonyl]-10b-phenyl-2H,3H,4H-1,3-diazaperhydroino[2,1-a]is oindolin-6-one > (8799) 5 > (8799) 4 > (8799) 0 > (8799) -5.63110828399658 > (8799) 5.35093069076538 > (8799) 3 > (8799) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -4.6300 2.1000 0.0000 C 0 0 0 0 0 0 -4.6400 1.1000 0.0000 C 0 0 0 0 0 0 -3.7700 0.6000 0.0000 C 0 0 0 0 0 0 -2.9000 1.0900 0.0000 C 0 0 0 0 0 0 -2.9100 2.1000 0.0000 C 0 0 0 0 0 0 -3.7700 2.6000 0.0000 C 0 0 0 0 0 0 -1.9500 2.4200 0.0000 N 0 0 0 0 0 0 -1.3500 1.6100 0.0000 C 0 0 0 0 0 0 -1.9400 0.7900 0.0000 N 0 0 0 0 0 0 -1.6300 -0.1600 0.0000 C 0 0 0 0 0 0 -2.2900 -0.9100 0.0000 C 0 0 0 0 0 0 -3.2700 -0.7000 0.0000 C 0 0 0 0 0 0 -3.9400 -1.4500 0.0000 C 0 0 0 0 0 0 -3.6200 -2.4000 0.0000 C 0 0 0 0 0 0 -2.6400 -2.6000 0.0000 C 0 0 0 0 0 0 -1.9800 -1.8500 0.0000 C 0 0 0 0 0 0 -0.3500 1.6100 0.0000 C 0 0 0 0 0 0 0.1500 0.7500 0.0000 C 0 0 0 0 0 0 1.1500 0.7600 0.0000 C 0 0 0 0 0 0 1.6400 1.6200 0.0000 N 0 0 0 0 0 0 2.6400 1.6200 0.0000 C 0 0 0 0 0 0 3.1400 0.7600 0.0000 C 0 0 0 0 0 0 2.6400 -0.1000 0.0000 C 0 0 0 0 0 0 3.1400 -0.9600 0.0000 C 0 0 0 0 0 0 4.1400 -0.9700 0.0000 C 0 0 0 0 0 0 4.6400 -0.1000 0.0000 C 0 0 0 0 0 0 4.1400 0.7700 0.0000 C 0 0 0 0 0 0 3.1400 2.4900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 17 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 28 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (8800) ST088519 > (8800) C24H23N3O > (8800) 369.466247558594 > (8800) > (8800) 110 > (8800) H > (8800) 11 > (8800) MyriaScreenII > (8800) http://myriascreen.com/ > (8800) c1ccc2n(c(CCCNC(c3ccccc3)=O)nc2c1)Cc1ccccc1 > (8800) phenyl-N-{3-[1-benzylbenzimidazol-2-yl]propyl}carboxamide > (8800) 4 > (8800) 3 > (8800) 5 > (8800) -5.88684558868408 > (8800) 6.80940675735474 > (8800) 1 > (8800) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 -3.5800 0.4600 0.0000 N 0 0 0 0 0 0 -4.3700 0.9200 0.0000 C 0 0 0 0 0 0 -4.3700 1.8400 0.0000 N 0 0 0 0 0 0 -2.7800 1.8400 0.0000 N 0 0 0 0 0 0 -2.7900 0.9200 0.0000 C 0 0 0 0 0 0 -1.9900 0.4600 0.0000 S 0 0 0 0 0 0 -1.2000 0.9200 0.0000 C 0 0 0 0 0 0 -0.4000 0.4600 0.0000 C 0 0 0 0 0 0 -0.4000 -0.4600 0.0000 O 0 0 0 0 0 0 0.4000 0.9200 0.0000 C 0 0 0 0 0 0 1.1900 0.4600 0.0000 C 0 0 0 0 0 0 1.9900 0.9200 0.0000 N 0 0 0 0 0 0 1.9900 1.8300 0.0000 C 0 0 0 0 0 0 1.1900 2.2900 0.0000 C 0 0 0 0 0 0 2.7800 2.2900 0.0000 C 0 0 0 0 0 0 2.7800 0.4600 0.0000 C 0 0 0 0 0 0 3.5800 0.9200 0.0000 C 0 0 0 0 0 0 4.3700 0.4600 0.0000 C 0 0 0 0 0 0 5.1700 1.8300 0.0000 C 0 0 0 0 0 0 4.3700 2.2900 0.0000 C 0 0 0 0 0 0 3.5800 1.8300 0.0000 O 0 0 0 0 0 0 1.1900 -0.4600 0.0000 C 0 0 0 0 0 0 -5.1700 0.4600 0.0000 S 0 0 0 0 0 0 -4.3700 -0.9200 0.0000 C 0 0 0 0 0 0 -3.5800 -0.4600 0.0000 C 0 0 0 0 0 0 -2.7800 -0.9200 0.0000 C 0 0 0 0 0 0 -2.7800 -1.8300 0.0000 C 0 0 0 0 0 0 -3.5800 -2.2900 0.0000 C 0 0 0 0 0 0 -4.3700 -1.8300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 25 1 0 2 3 2 0 2 23 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 11 22 1 0 12 13 1 0 12 16 1 0 13 14 2 0 13 15 1 0 16 17 1 0 17 18 1 0 17 21 1 0 18 19 1 0 19 20 1 0 20 21 1 0 23 24 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (8801) R877034 > (8801) C21H22N4O2S2 > (8801) 426.563446044922 > (8801) > (8801) 111 > (8801) A > (8801) 2 > (8801) MyriaScreenII > (8801) http://myriascreen.com/ > (8801) n12c(nnc1SCC(=O)c1c(n(c(c1)C)CC1CCCO1)C)sc1c2cccc1 > (8801) 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(4-hydro-1,2,4-triazolo[3, 4-b]benzothiazol-3-ylthio)ethan-1-one > (8801) 6 > (8801) 4 > (8801) 6 > (8801) -5.82349491119385 > (8801) 5.90480089187622 > (8801) 2 > (8801) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -1.6500 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6500 -1.1900 0.0000 C 0 0 0 0 0 0 -0.8200 -1.6600 0.0000 N 0 0 0 0 0 0 0.0000 -1.1900 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 N 0 0 0 0 0 0 0.8200 0.2400 0.0000 C 0 0 0 0 0 0 1.6500 -0.2400 0.0000 C 0 0 0 0 0 0 1.6500 -1.1900 0.0000 C 0 0 0 0 0 0 0.8200 -1.6600 0.0000 C 0 0 0 0 0 0 0.8200 -2.6100 0.0000 C 0 0 0 0 0 0 1.6500 -3.0900 0.0000 N 0 0 0 0 0 0 2.4700 -1.6600 0.0000 C 0 0 0 0 0 0 2.4700 0.2400 0.0000 C 0 0 0 0 0 0 3.2900 -0.2400 0.0000 C 0 0 0 0 0 0 0.8200 1.1900 0.0000 N 0 0 0 0 0 0 1.6500 1.6600 0.0000 C 0 0 0 0 0 0 1.6500 2.6100 0.0000 C 0 0 0 0 0 0 0.0000 2.6100 0.0000 C 0 0 0 0 0 0 0.0000 1.6600 0.0000 N 0 0 0 0 0 0 -0.8200 3.0900 0.0000 C 0 0 0 0 0 0 2.4700 1.1900 0.0000 C 0 0 0 0 0 0 -2.4700 -1.6600 0.0000 C 0 0 0 0 0 0 -3.2900 -1.1900 0.0000 C 0 0 0 0 0 0 -3.2900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.4700 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 2 0 6 15 1 0 7 8 1 0 7 13 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 3 0 13 14 1 0 15 16 1 0 15 19 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 18 20 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (8802) R877190 > (8802) C20H19N5 > (8802) 329.404571533203 > (8802) > (8802) 111 > (8802) B > (8802) 2 > (8802) MyriaScreenII > (8802) http://myriascreen.com/ > (8802) c12c(nc3n2c(c(c(c3C#N)C)CC)n2c(cc(n2)C)C)cccc1 > (8802) 4-(3,5-dimethylpyrazolyl)-3-ethyl-2-methyl-5-hydropyridino[1,2-a]benzimidazole carbonitrile > (8802) 5 > (8802) 4 > (8802) 1 > (8802) -5.35444927215576 > (8802) 5.54892921447754 > (8802) 0 > (8802) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.0600 0.9500 0.0000 C 0 0 0 0 0 0 -2.0600 0.0000 0.0000 C 0 0 0 0 0 0 -1.2400 -0.4800 0.0000 N 0 0 0 0 0 0 -0.4100 0.0000 0.0000 C 0 0 0 0 0 0 -0.4100 0.9500 0.0000 C 0 0 0 0 0 0 0.4100 1.4300 0.0000 C 0 0 0 0 0 0 1.2400 0.9500 0.0000 S 0 0 0 0 0 0 2.0600 1.4300 0.0000 C 0 0 0 0 0 0 2.0600 2.3800 0.0000 N 0 0 0 0 0 0 0.4100 2.3800 0.0000 C 0 0 0 0 0 0 -0.4100 2.8600 0.0000 O 0 0 0 0 0 0 2.8900 0.9500 0.0000 N 0 0 0 0 0 0 2.8900 0.0000 0.0000 C 0 0 0 0 0 0 3.7200 -0.4800 0.0000 C 0 0 0 0 0 0 4.5400 0.0000 0.0000 O 0 0 0 0 0 0 4.5400 0.9500 0.0000 C 0 0 0 0 0 0 3.7200 1.4300 0.0000 C 0 0 0 0 0 0 0.4100 -0.4800 0.0000 O 0 0 0 0 0 0 -1.2400 -1.4300 0.0000 C 0 0 0 0 0 0 -0.4100 -1.9100 0.0000 C 0 0 0 0 0 0 0.4100 -1.4300 0.0000 O 0 0 0 0 0 0 -0.4100 -2.8600 0.0000 O 0 0 0 0 0 0 -2.8900 -0.4800 0.0000 C 0 0 0 0 0 0 -3.7200 0.0000 0.0000 C 0 0 0 0 0 0 -3.7200 0.9500 0.0000 C 0 0 0 0 0 0 -2.8900 1.4300 0.0000 C 0 0 0 0 0 0 -4.5400 1.4300 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 1 0 20 21 2 0 20 22 1 0 23 24 2 0 24 25 1 0 25 26 2 0 25 27 1 0 M END > (8803) R878510 > (8803) C17H14BrN3O5S > (8803) 452.285369873047 > (8803) > (8803) 111 > (8803) C > (8803) 2 > (8803) MyriaScreenII > (8803) http://myriascreen.com/ > (8803) c1/2c(N(C(C2=C2\SC(=NC2=O)N2CCOCC2)=O)CC(=O)O)ccc(c1)Br > (8803) 2-[5-bromo-3-(2-morpholin-4-yl-4-oxo(1,3-thiazolin-5-ylidene))-2-oxobenzo[d]az olinyl]acetic acid > (8803) 8 > (8803) 4 > (8803) 3 > (8803) -4.46727323532104 > (8803) 3.00162625312805 > (8803) 5 > (8803) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.0400 -0.2300 0.0000 C 0 0 0 0 0 0 -2.0400 -1.1800 0.0000 C 0 0 0 0 0 0 -1.2200 -1.6500 0.0000 N 0 0 0 0 0 0 -0.4100 -1.1800 0.0000 C 0 0 0 0 0 0 -0.4100 -0.2300 0.0000 C 0 0 0 0 0 0 0.4100 0.2300 0.0000 C 0 0 0 0 0 0 1.2200 -0.2300 0.0000 S 0 0 0 0 0 0 2.0400 0.2300 0.0000 C 0 0 0 0 0 0 2.0400 1.1800 0.0000 N 0 0 0 0 0 0 0.4100 1.1800 0.0000 C 0 0 0 0 0 0 -0.4100 1.6500 0.0000 O 0 0 0 0 0 0 2.8500 1.6500 0.0000 C 0 0 0 0 0 0 3.6600 1.1800 0.0000 C 0 0 0 0 0 0 2.8500 2.5900 0.0000 C 0 0 0 0 0 0 2.8500 -0.2300 0.0000 S 0 0 0 0 0 0 0.4100 -1.6500 0.0000 O 0 0 0 0 0 0 -1.2200 -2.5900 0.0000 C 0 0 0 0 0 0 -2.8500 -1.6500 0.0000 C 0 0 0 0 0 0 -3.6600 -1.1800 0.0000 C 0 0 0 0 0 0 -3.6600 -0.2300 0.0000 C 0 0 0 0 0 0 -2.8500 0.2300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 16 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 15 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 14 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (8804) R879665 > (8804) C15H14N2O2S2 > (8804) 318.420440673828 > (8804) > (8804) 111 > (8804) D > (8804) 2 > (8804) MyriaScreenII > (8804) http://myriascreen.com/ > (8804) c1/2c(N(C(C2=C2\SC(N(C2=O)C(C)C)=S)=O)C)cccc1 > (8804) 3-(methylethyl)-5-(1-methyl-2-oxobenzo[d]azolin-3-ylidene)-2-thioxo-1,3-thiazo lidin-4-one > (8804) 4 > (8804) 4 > (8804) 1 > (8804) -4.28184795379639 > (8804) 2.74143981933594 > (8804) 2 > (8804) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -3.2900 0.4700 0.0000 C 0 0 0 0 0 0 -3.2900 -0.4700 0.0000 C 0 0 0 0 0 0 -2.4600 -0.9500 0.0000 N 0 0 0 0 0 0 -1.6400 -0.4700 0.0000 C 0 0 0 0 0 0 -1.6400 0.4700 0.0000 C 0 0 0 0 0 0 -0.8200 0.9500 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 S 0 0 0 0 0 0 0.8200 0.9500 0.0000 C 0 0 0 0 0 0 0.8200 1.9000 0.0000 N 0 0 0 0 0 0 -0.8200 1.9000 0.0000 C 0 0 0 0 0 0 -1.6400 2.3700 0.0000 O 0 0 0 0 0 0 1.6400 2.3700 0.0000 C 0 0 0 0 0 0 2.4600 1.9000 0.0000 C 0 0 0 0 0 0 3.2900 2.3700 0.0000 C 0 0 0 0 0 0 4.1100 1.9000 0.0000 O 0 0 0 0 0 0 4.9300 2.3700 0.0000 C 0 0 0 0 0 0 1.6400 0.4700 0.0000 S 0 0 0 0 0 0 -0.8200 -0.9500 0.0000 O 0 0 0 0 0 0 -2.4600 -1.9000 0.0000 C 0 0 0 0 0 0 -1.6400 -2.3700 0.0000 C 0 0 0 0 0 0 -0.8200 -1.9000 0.0000 C 0 0 0 0 0 0 -4.1100 -0.9500 0.0000 C 0 0 0 0 0 0 -4.9300 -0.4700 0.0000 C 0 0 0 0 0 0 -4.9300 0.4700 0.0000 C 0 0 0 0 0 0 -4.1100 0.9500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 19 20 1 0 20 21 2 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (8805) R879797 > (8805) C18H18N2O3S2 > (8805) 374.484588623047 > (8805) > (8805) 111 > (8805) E > (8805) 2 > (8805) MyriaScreenII > (8805) http://myriascreen.com/ > (8805) c1/2c(N(C(C2=C2\SC(N(C2=O)CCCOC)=S)=O)CC=C)cccc1 > (8805) 3-(3-methoxypropyl)-5-(2-oxo-1-prop-2-enylbenzo[d]azolin-3-ylidene)-2-thioxo-1 ,3-thiazolidin-4-one > (8805) 5 > (8805) 4 > (8805) 6 > (8805) -4.58513021469116 > (8805) 2.79916477203369 > (8805) 3 > (8805) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -3.2600 -1.1800 0.0000 C 0 0 0 0 0 0 -2.4500 -1.6500 0.0000 N 0 0 0 0 0 0 -1.6300 -1.1800 0.0000 C 0 0 0 0 0 0 -1.6300 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8200 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 S 0 0 0 0 0 0 0.8200 0.2400 0.0000 C 0 0 0 0 0 0 0.8200 1.1800 0.0000 N 0 0 0 0 0 0 -0.8200 1.1800 0.0000 C 0 0 0 0 0 0 -1.6300 1.6500 0.0000 O 0 0 0 0 0 0 1.6300 1.6500 0.0000 C 0 0 0 0 0 0 2.4500 1.1800 0.0000 C 0 0 0 0 0 0 3.2600 1.6500 0.0000 C 0 0 0 0 0 0 4.0800 1.1800 0.0000 O 0 0 0 0 0 0 4.9000 1.6500 0.0000 C 0 0 0 0 0 0 1.6300 -0.2400 0.0000 S 0 0 0 0 0 0 -0.8200 -1.6500 0.0000 O 0 0 0 0 0 0 -4.0800 -1.6500 0.0000 C 0 0 0 0 0 0 -4.9000 -1.1800 0.0000 C 0 0 0 0 0 0 -4.9000 -0.2400 0.0000 C 0 0 0 0 0 0 -4.0800 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 1 0 4 18 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (8806) R879800 > (8806) C15H14N2O3S2 > (8806) 334.419830322266 > (8806) > (8806) 111 > (8806) F > (8806) 2 > (8806) MyriaScreenII > (8806) http://myriascreen.com/ > (8806) c1/2c(NC(C2=C2\SC(N(C2=O)CCCOC)=S)=O)cccc1 > (8806) 3-(3-methoxypropyl)-5-(2-oxo(1H-benzo[d]azolin-3-ylidene))-2-thioxo-1,3-thiazo lidin-4-one > (8806) 5 > (8806) 4 > (8806) 4 > (8806) -3.84956192970276 > (8806) 1.54466581344604 > (8806) 3 > (8806) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.0400 -0.2300 0.0000 C 0 0 0 0 0 0 -2.0400 -1.1800 0.0000 C 0 0 0 0 0 0 -1.2200 -1.6500 0.0000 N 0 0 0 0 0 0 -0.4100 -1.1800 0.0000 C 0 0 0 0 0 0 -0.4100 -0.2300 0.0000 C 0 0 0 0 0 0 0.4100 0.2300 0.0000 C 0 0 0 0 0 0 1.2200 -0.2300 0.0000 S 0 0 0 0 0 0 2.0400 0.2300 0.0000 C 0 0 0 0 0 0 2.0400 1.1800 0.0000 N 0 0 0 0 0 0 0.4100 1.1800 0.0000 C 0 0 0 0 0 0 -0.4100 1.6500 0.0000 O 0 0 0 0 0 0 2.8500 1.6500 0.0000 C 0 0 0 0 0 0 3.6600 1.1800 0.0000 C 0 0 0 0 0 0 4.4800 1.6500 0.0000 C 0 0 0 0 0 0 2.8500 -0.2300 0.0000 S 0 0 0 0 0 0 0.4100 -1.6500 0.0000 O 0 0 0 0 0 0 -2.8500 -1.6500 0.0000 C 0 0 0 0 0 0 -3.6600 -1.1800 0.0000 C 0 0 0 0 0 0 -3.6600 -0.2300 0.0000 C 0 0 0 0 0 0 -2.8500 0.2300 0.0000 C 0 0 0 0 0 0 -4.4800 0.2300 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 15 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 M END > (8807) R879819 > (8807) C14H9BrN2O2S2 > (8807) 381.273742675781 > (8807) > (8807) 111 > (8807) G > (8807) 2 > (8807) MyriaScreenII > (8807) http://myriascreen.com/ > (8807) c1/2c(NC(C2=C2\SC(N(C2=O)CC=C)=S)=O)ccc(c1)Br > (8807) 5-(5-bromo-2-oxo(1H-benzo[d]azolin-3-ylidene))-3-prop-2-enyl-2-thioxo-1,3-thia zolidin-4-one > (8807) 4 > (8807) 4 > (8807) 2 > (8807) -4.16300535202026 > (8807) 2.7100784778595 > (8807) 2 > (8807) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.4800 0.2400 0.0000 C 0 0 0 0 0 0 -2.4800 -0.7200 0.0000 C 0 0 0 0 0 0 -1.6500 -1.1900 0.0000 N 0 0 0 0 0 0 -0.8300 -0.7200 0.0000 C 0 0 0 0 0 0 -0.8300 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.7200 0.0000 C 0 0 0 0 0 0 0.8300 0.2400 0.0000 S 0 0 0 0 0 0 1.6500 0.7200 0.0000 C 0 0 0 0 0 0 1.6500 1.6700 0.0000 N 0 0 0 0 0 0 0.0000 1.6700 0.0000 C 0 0 0 0 0 0 -0.8300 2.1500 0.0000 O 0 0 0 0 0 0 2.4800 2.1500 0.0000 C 0 0 0 0 0 0 3.3000 1.6700 0.0000 C 0 0 0 0 0 0 4.1300 2.1500 0.0000 C 0 0 0 0 0 0 4.1300 3.1000 0.0000 C 0 0 0 0 0 0 3.3000 3.5800 0.0000 C 0 0 0 0 0 0 2.4800 3.1000 0.0000 C 0 0 0 0 0 0 2.4800 0.2400 0.0000 S 0 0 0 0 0 0 0.0000 -1.1900 0.0000 O 0 0 0 0 0 0 -1.6500 -2.1500 0.0000 C 0 0 0 0 0 0 -0.8300 -2.6200 0.0000 C 0 0 0 0 0 0 0.0000 -2.1500 0.0000 O 0 0 0 0 0 0 -0.8300 -3.5800 0.0000 N 0 0 0 0 0 0 -3.3000 -1.1900 0.0000 C 0 0 0 0 0 0 -4.1300 -0.7200 0.0000 C 0 0 0 0 0 0 -4.1300 0.2400 0.0000 C 0 0 0 0 0 0 -3.3000 0.7200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 20 21 1 0 21 22 2 0 21 23 1 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (8808) R879827 > (8808) C19H19N3O3S2 > (8808) 401.510284423828 > (8808) > (8808) 111 > (8808) H > (8808) 2 > (8808) MyriaScreenII > (8808) http://myriascreen.com/ > (8808) c1/2c(N(C(C2=C2\SC(N(C2=O)C2CCCCC2)=S)=O)CC(=O)N)cccc1 > (8808) 2-[3-(3-cyclohexyl-4-oxo-2-thioxo(1,3-thiazolidin-5-ylidene))-2-oxobenzo[d]azo linyl]acetamide > (8808) 6 > (8808) 4 > (8808) 3 > (8808) -4.40067052841187 > (8808) 2.46763038635254 > (8808) 3 > (8808) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.8600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.8600 -1.1800 0.0000 C 0 0 0 0 0 0 -2.0500 -1.6500 0.0000 N 0 0 0 0 0 0 -1.2300 -1.1800 0.0000 C 0 0 0 0 0 0 -1.2300 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 0.4100 -0.2400 0.0000 S 0 0 0 0 0 0 1.2300 0.2400 0.0000 C 0 0 0 0 0 0 1.2300 1.1800 0.0000 N 0 0 0 0 0 0 -0.4100 1.1800 0.0000 C 0 0 0 0 0 0 -1.2300 1.6500 0.0000 O 0 0 0 0 0 0 2.0500 1.6500 0.0000 C 0 0 0 0 0 0 2.8600 1.1800 0.0000 C 0 0 0 0 0 0 3.6800 1.6500 0.0000 C 0 0 0 0 0 0 4.5000 1.1800 0.0000 O 0 0 0 0 0 0 5.3200 1.6500 0.0000 C 0 0 0 0 0 0 2.0500 -0.2400 0.0000 S 0 0 0 0 0 0 -0.4100 -1.6500 0.0000 O 0 0 0 0 0 0 -3.6800 -1.6500 0.0000 C 0 0 0 0 0 0 -4.5000 -1.1800 0.0000 C 0 0 0 0 0 0 -4.5000 -0.2400 0.0000 C 0 0 0 0 0 0 -3.6800 0.2400 0.0000 C 0 0 0 0 0 0 -5.3200 0.2400 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 1 0 4 18 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 M END > (8809) R879886 > (8809) C15H13BrN2O3S2 > (8809) 413.315887451172 > (8809) > (8809) 111 > (8809) A > (8809) 3 > (8809) MyriaScreenII > (8809) http://myriascreen.com/ > (8809) c1/2c(NC(C2=C2\SC(N(C2=O)CCCOC)=S)=O)ccc(c1)Br > (8809) 5-(5-bromo-2-oxo(1H-benzo[d]azolin-3-ylidene))-3-(3-methoxypropyl)-2-thioxo-1, 3-thiazolidin-4-one > (8809) 5 > (8809) 4 > (8809) 4 > (8809) -4.14359045028687 > (8809) 2.16175508499146 > (8809) 3 > (8809) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.8200 0.9300 0.0000 C 0 0 0 0 0 0 -2.8200 0.0000 0.0000 C 0 0 0 0 0 0 -2.0200 -0.4700 0.0000 N 0 0 0 0 0 0 -1.2100 0.0000 0.0000 C 0 0 0 0 0 0 -1.2100 0.9300 0.0000 C 0 0 0 0 0 0 -0.4000 1.4000 0.0000 C 0 0 0 0 0 0 0.4000 0.9300 0.0000 S 0 0 0 0 0 0 1.2100 1.4000 0.0000 C 0 0 0 0 0 0 1.2100 2.3300 0.0000 N 0 0 0 0 0 0 -0.4000 2.3300 0.0000 C 0 0 0 0 0 0 -1.2100 2.8000 0.0000 O 0 0 0 0 0 0 2.0200 2.8000 0.0000 C 0 0 0 0 0 0 2.8200 2.3300 0.0000 C 0 0 0 0 0 0 2.8200 1.4000 0.0000 O 0 0 0 0 0 0 3.6300 0.9300 0.0000 C 0 0 0 0 0 0 4.4400 1.4000 0.0000 C 0 0 0 0 0 0 3.6300 2.8000 0.0000 C 0 0 0 0 0 0 2.0200 0.9300 0.0000 S 0 0 0 0 0 0 -0.4000 -0.4700 0.0000 O 0 0 0 0 0 0 -2.0200 -1.4000 0.0000 C 0 0 0 0 0 0 -2.8200 -1.8600 0.0000 C 0 0 0 0 0 0 -3.6300 -1.4000 0.0000 O 0 0 0 0 0 0 -2.8200 -2.8000 0.0000 O 0 0 0 0 0 0 -3.6300 -0.4700 0.0000 C 0 0 0 0 0 0 -4.4400 0.0000 0.0000 C 0 0 0 0 0 0 -4.4400 0.9300 0.0000 C 0 0 0 0 0 0 -3.6300 1.4000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 20 21 1 0 21 22 1 0 21 23 2 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (8810) R880213 > (8810) C18H16N2O5S2 > (8810) 404.467529296875 > (8810) > (8810) 111 > (8810) B > (8810) 3 > (8810) MyriaScreenII > (8810) http://myriascreen.com/ > (8810) c1/2c(N(C(C2=C2\SC(N(C2=O)CC2OCCC2)=S)=O)CC(O)=O)cccc1 > (8810) 2-{2-oxo-3-[4-oxo-3-(oxolan-2-ylmethyl)-2-thioxo(1,3-thiazolidin-5-ylidene)]be nzo[d]azolinyl}acetic acid > (8810) 7 > (8810) 4 > (8810) 5 > (8810) -4.03190469741821 > (8810) 1.38807117938995 > (8810) 5 > (8810) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -2.8200 0.9300 0.0000 C 0 0 0 0 0 0 -2.8200 0.0000 0.0000 C 0 0 0 0 0 0 -2.0200 -0.4700 0.0000 N 0 0 0 0 0 0 -1.2100 0.0000 0.0000 C 0 0 0 0 0 0 -1.2100 0.9300 0.0000 C 0 0 0 0 0 0 -0.4000 1.4000 0.0000 C 0 0 0 0 0 0 0.4000 0.9300 0.0000 S 0 0 0 0 0 0 1.2100 1.4000 0.0000 C 0 0 0 0 0 0 1.2100 2.3300 0.0000 N 0 0 0 0 0 0 -0.4000 2.3300 0.0000 C 0 0 0 0 0 0 -1.2100 2.8000 0.0000 O 0 0 0 0 0 0 2.0200 2.8000 0.0000 C 0 0 0 0 0 0 2.8200 2.3300 0.0000 C 0 0 0 0 0 0 2.8200 1.4000 0.0000 O 0 0 0 0 0 0 3.6300 0.9300 0.0000 C 0 0 0 0 0 0 4.4400 1.4000 0.0000 C 0 0 0 0 0 0 3.6300 2.8000 0.0000 C 0 0 0 0 0 0 2.0200 0.9300 0.0000 S 0 0 0 0 0 0 -0.4000 -0.4700 0.0000 O 0 0 0 0 0 0 -2.0200 -1.4000 0.0000 C 0 0 0 0 0 0 -2.8200 -1.8600 0.0000 C 0 0 0 0 0 0 -3.6300 -1.4000 0.0000 O 0 0 0 0 0 0 -2.8200 -2.8000 0.0000 O 0 0 0 0 0 0 -3.6300 -0.4700 0.0000 C 0 0 0 0 0 0 -4.4400 0.0000 0.0000 C 0 0 0 0 0 0 -4.4400 0.9300 0.0000 C 0 0 0 0 0 0 -3.6300 1.4000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 27 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 20 21 1 0 21 22 1 0 21 23 2 0 24 25 2 0 25 26 1 0 26 27 2 0 M END > (8811) R880221 > (8811) C18H12N2O5S2 > (8811) 400.435760498047 > (8811) > (8811) 111 > (8811) C > (8811) 3 > (8811) MyriaScreenII > (8811) http://myriascreen.com/ > (8811) c1/2c(N(C(C2=C2\SC(N(C2=O)Cc2occc2)=S)=O)CC(O)=O)cccc1 > (8811) 2-{3-[3-(2-furylmethyl)-4-oxo-2-thioxo(1,3-thiazolidin-5-ylidene)]-2-oxobenzo[ d]azolinyl}acetic acid > (8811) 7 > (8811) 4 > (8811) 5 > (8811) -4.19463062286377 > (8811) 2.0717179775238 > (8811) 5 > (8811) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.0500 0.4700 0.0000 C 0 0 0 0 0 0 -2.0500 -0.4700 0.0000 C 0 0 0 0 0 0 -1.2300 -0.9500 0.0000 N 0 0 0 0 0 0 -0.4100 -0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 0.4700 0.0000 C 0 0 0 0 0 0 0.4100 0.9500 0.0000 C 0 0 0 0 0 0 1.2300 0.4700 0.0000 S 0 0 0 0 0 0 2.0500 0.9500 0.0000 C 0 0 0 0 0 0 2.0500 1.9000 0.0000 N 0 0 0 0 0 0 0.4100 1.9000 0.0000 C 0 0 0 0 0 0 -0.4100 2.3700 0.0000 O 0 0 0 0 0 0 2.8800 2.3700 0.0000 C 0 0 0 0 0 0 3.7000 1.9000 0.0000 C 0 0 0 0 0 0 3.7000 0.9500 0.0000 O 0 0 0 0 0 0 4.5200 2.3700 0.0000 O 0 0 0 0 0 0 2.8800 0.4700 0.0000 S 0 0 0 0 0 0 0.4100 -0.9500 0.0000 O 0 0 0 0 0 0 -1.2300 -1.9000 0.0000 C 0 0 0 0 0 0 -0.4100 -2.3700 0.0000 C 0 0 0 0 0 0 0.4100 -1.9000 0.0000 C 0 0 0 0 0 0 -2.8800 -0.9500 0.0000 C 0 0 0 0 0 0 -3.7000 -0.4700 0.0000 C 0 0 0 0 0 0 -3.7000 0.4700 0.0000 C 0 0 0 0 0 0 -2.8800 0.9500 0.0000 C 0 0 0 0 0 0 -4.5200 0.9500 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 17 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 13 15 2 0 18 19 1 0 19 20 2 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 M END > (8812) R881600 > (8812) C16H11BrN2O4S2 > (8812) 439.310424804688 > (8812) > (8812) 111 > (8812) D > (8812) 3 > (8812) MyriaScreenII > (8812) http://myriascreen.com/ > (8812) c1/2c(N(C(C2=C2\SC(N(C2=O)CC(O)=O)=S)=O)CC=C)ccc(c1)Br > (8812) 2-[5-(5-bromo-2-oxo-1-prop-2-enylbenzo[d]azolin-3-ylidene)-4-oxo-2-thioxo-1,3- thiazolidin-3-yl]acetic acid > (8812) 6 > (8812) 4 > (8812) 5 > (8812) -4.21319246292114 > (8812) 2.27561163902283 > (8812) 4 > (8812) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -2.0400 1.1800 0.0000 C 0 0 0 0 0 0 -2.0400 0.2400 0.0000 C 0 0 0 0 0 0 -1.2300 -0.2400 0.0000 N 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 1.1800 0.0000 C 0 0 0 0 0 0 0.4100 1.6500 0.0000 C 0 0 0 0 0 0 1.2300 1.1800 0.0000 S 0 0 0 0 0 0 2.0400 1.6500 0.0000 C 0 0 0 0 0 0 2.0400 2.6000 0.0000 N 0 0 0 0 0 0 0.4100 2.6000 0.0000 C 0 0 0 0 0 0 -0.4100 3.0700 0.0000 O 0 0 0 0 0 0 2.8600 3.0700 0.0000 C 0 0 0 0 0 0 3.6800 2.6000 0.0000 C 0 0 0 0 0 0 4.5000 3.0700 0.0000 C 0 0 0 0 0 0 5.3100 1.6500 0.0000 C 0 0 0 0 0 0 4.5000 1.1800 0.0000 C 0 0 0 0 0 0 3.6800 1.6500 0.0000 O 0 0 0 0 0 0 2.8600 1.1800 0.0000 S 0 0 0 0 0 0 0.4100 -0.2400 0.0000 O 0 0 0 0 0 0 -1.2300 -1.1800 0.0000 C 0 0 0 0 0 0 -0.4100 -1.6500 0.0000 C 0 0 0 0 0 0 0.4100 -1.1800 0.0000 N 0 0 0 0 0 0 1.2300 -1.6500 0.0000 C 0 0 0 0 0 0 2.0400 -1.1800 0.0000 C 0 0 0 0 0 0 2.8600 -1.6500 0.0000 C 0 0 0 0 0 0 2.8600 -2.6000 0.0000 C 0 0 0 0 0 0 2.0400 -3.0700 0.0000 C 0 0 0 0 0 0 1.2300 -2.6000 0.0000 C 0 0 0 0 0 0 -0.4100 -2.6000 0.0000 O 0 0 0 0 0 0 -2.8600 -0.2400 0.0000 C 0 0 0 0 0 0 -3.6800 0.2400 0.0000 C 0 0 0 0 0 0 -3.6800 1.1800 0.0000 C 0 0 0 0 0 0 -2.8600 1.6500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 33 1 0 2 3 1 0 2 30 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 20 21 1 0 21 22 1 0 21 29 2 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 30 31 2 0 31 32 1 0 32 33 2 0 M END > (8813) R882844 > (8813) C24H21N3O4S2 > (8813) 479.58056640625 > (8813) > (8813) 111 > (8813) E > (8813) 3 > (8813) MyriaScreenII > (8813) http://myriascreen.com/ > (8813) c1/2c(N(C(C2=C2\SC(N(C2=O)CC2CCCO2)=S)=O)CC(Nc2ccccc2)=O)cccc1 > (8813) 2-{2-oxo-3-[4-oxo-3-(oxolan-2-ylmethyl)-2-thioxo(1,3-thiazolidin-5-ylidene)]be nzo[d]azolinyl}-N-phenylacetamide > (8813) 7 > (8813) 4 > (8813) 4 > (8813) -5.03407287597656 > (8813) 2.99492001533508 > (8813) 4 > (8813) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.4700 0.9500 0.0000 C 0 0 0 0 0 0 -2.4700 0.0000 0.0000 C 0 0 0 0 0 0 -1.6500 -0.4800 0.0000 N 0 0 0 0 0 0 -0.8200 0.0000 0.0000 C 0 0 0 0 0 0 -0.8200 0.9500 0.0000 C 0 0 0 0 0 0 0.0000 1.4300 0.0000 C 0 0 0 0 0 0 0.8200 0.9500 0.0000 S 0 0 0 0 0 0 1.6500 1.4300 0.0000 C 0 0 0 0 0 0 1.6500 2.3800 0.0000 N 0 0 0 0 0 0 0.0000 2.3800 0.0000 C 0 0 0 0 0 0 -0.8200 2.8600 0.0000 O 0 0 0 0 0 0 2.4700 0.9500 0.0000 N 0 0 0 0 0 0 2.4700 0.0000 0.0000 C 0 0 0 0 0 0 3.3000 -0.4800 0.0000 C 0 0 0 0 0 0 4.1200 0.0000 0.0000 O 0 0 0 0 0 0 4.1200 0.9500 0.0000 C 0 0 0 0 0 0 3.3000 1.4300 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 O 0 0 0 0 0 0 -1.6500 -1.4300 0.0000 C 0 0 0 0 0 0 -2.4700 -1.9000 0.0000 C 0 0 0 0 0 0 -3.3000 -1.4300 0.0000 O 0 0 0 0 0 0 -2.4700 -2.8600 0.0000 O 0 0 0 0 0 0 -3.3000 -0.4800 0.0000 C 0 0 0 0 0 0 -4.1200 0.0000 0.0000 C 0 0 0 0 0 0 -4.1200 0.9500 0.0000 C 0 0 0 0 0 0 -3.3000 1.4300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 1 0 20 21 1 0 20 22 2 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (8814) R883719 > (8814) C17H15N3O5S > (8814) 373.389312744141 > (8814) > (8814) 111 > (8814) F > (8814) 3 > (8814) MyriaScreenII > (8814) http://myriascreen.com/ > (8814) c1/2c(N(C(C2=C2\SC(=NC2=O)N2CCOCC2)=O)CC(O)=O)cccc1 > (8814) 2-[3-(2-morpholin-4-yl-4-oxo(1,3-thiazolin-5-ylidene))-2-oxobenzo[d]azolinyl]a cetic acid > (8814) 8 > (8814) 4 > (8814) 3 > (8814) -4.17610692977905 > (8814) 2.39435839653015 > (8814) 5 > (8814) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -2.4700 0.4700 0.0000 C 0 0 0 0 0 0 -2.4700 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6500 -0.9500 0.0000 N 0 0 0 0 0 0 -0.8200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8200 0.4700 0.0000 C 0 0 0 0 0 0 0.0000 0.9500 0.0000 C 0 0 0 0 0 0 0.8200 0.4700 0.0000 S 0 0 0 0 0 0 1.6500 0.9500 0.0000 C 0 0 0 0 0 0 1.6500 1.9000 0.0000 N 0 0 0 0 0 0 0.0000 1.9000 0.0000 C 0 0 0 0 0 0 -0.8200 2.3800 0.0000 O 0 0 0 0 0 0 2.4700 0.4700 0.0000 N 0 0 0 0 0 0 2.4700 -0.4800 0.0000 C 0 0 0 0 0 0 3.2900 -0.9500 0.0000 C 0 0 0 0 0 0 4.1200 -0.4800 0.0000 O 0 0 0 0 0 0 4.1200 0.4700 0.0000 C 0 0 0 0 0 0 3.2900 0.9500 0.0000 C 0 0 0 0 0 0 0.0000 -0.9500 0.0000 O 0 0 0 0 0 0 -1.6500 -1.9000 0.0000 C 0 0 0 0 0 0 -0.8200 -2.3800 0.0000 C 0 0 0 0 0 0 0.0000 -1.9000 0.0000 C 0 0 0 0 0 0 -3.2900 -0.9500 0.0000 C 0 0 0 0 0 0 -4.1200 -0.4800 0.0000 C 0 0 0 0 0 0 -4.1200 0.4700 0.0000 C 0 0 0 0 0 0 -3.2900 0.9500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 1 0 20 21 2 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (8815) R883735 > (8815) C18H17N3O3S > (8815) 355.417388916016 > (8815) > (8815) 111 > (8815) G > (8815) 3 > (8815) MyriaScreenII > (8815) http://myriascreen.com/ > (8815) c1/2c(N(C(C2=C2\SC(=NC2=O)N2CCOCC2)=O)CC=C)cccc1 > (8815) 2-morpholin-4-yl-5-(2-oxo-1-prop-2-enylbenzo[d]azolin-3-ylidene)-1,3-thiazolin -4-one > (8815) 6 > (8815) 4 > (8815) 2 > (8815) -4.85888528823853 > (8815) 4.07376289367676 > (8815) 3 > (8815) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.8700 0.4700 0.0000 C 0 0 0 0 0 0 -2.8700 -0.4700 0.0000 C 0 0 0 0 0 0 -2.0500 -0.9500 0.0000 N 0 0 0 0 0 0 -1.2300 -0.4700 0.0000 C 0 0 0 0 0 0 -1.2300 0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 0.9500 0.0000 C 0 0 0 0 0 0 0.4100 0.4700 0.0000 S 0 0 0 0 0 0 1.2300 0.9500 0.0000 C 0 0 0 0 0 0 1.2300 1.8900 0.0000 N 0 0 0 0 0 0 -0.4100 1.8900 0.0000 C 0 0 0 0 0 0 -1.2300 2.3700 0.0000 O 0 0 0 0 0 0 2.0500 2.3700 0.0000 C 0 0 0 0 0 0 2.8700 1.8900 0.0000 C 0 0 0 0 0 0 3.6900 2.3700 0.0000 O 0 0 0 0 0 0 4.5100 1.8900 0.0000 C 0 0 0 0 0 0 2.0500 0.4700 0.0000 S 0 0 0 0 0 0 -0.4100 -0.9500 0.0000 O 0 0 0 0 0 0 -2.0500 -1.8900 0.0000 C 0 0 0 0 0 0 -1.2300 -2.3700 0.0000 C 0 0 0 0 0 0 -0.4100 -1.8900 0.0000 C 0 0 0 0 0 0 -3.6900 -0.9500 0.0000 C 0 0 0 0 0 0 -4.5100 -0.4700 0.0000 C 0 0 0 0 0 0 -4.5100 0.4700 0.0000 C 0 0 0 0 0 0 -3.6900 0.9500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 17 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 14 15 1 0 18 19 1 0 19 20 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (8816) R883778 > (8816) C17H16N2O3S2 > (8816) 360.457733154297 > (8816) > (8816) 111 > (8816) H > (8816) 3 > (8816) MyriaScreenII > (8816) http://myriascreen.com/ > (8816) c1/2c(N(C(C2=C2\SC(N(C2=O)CCOC)=S)=O)CC=C)cccc1 > (8816) 3-(2-methoxyethyl)-5-(2-oxo-1-prop-2-enylbenzo[d]azolin-3-ylidene)-2-thioxo-1, 3-thiazolidin-4-one > (8816) 5 > (8816) 4 > (8816) 5 > (8816) -4.32325172424316 > (8816) 2.18955993652344 > (8816) 3 > (8816) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.8600 0.2300 0.0000 C 0 0 0 0 0 0 -2.8600 -0.7100 0.0000 C 0 0 0 0 0 0 -2.0400 -1.1800 0.0000 N 0 0 0 0 0 0 -1.2200 -0.7100 0.0000 C 0 0 0 0 0 0 -1.2200 0.2300 0.0000 C 0 0 0 0 0 0 -0.4100 0.7100 0.0000 C 0 0 0 0 0 0 0.4100 0.2300 0.0000 S 0 0 0 0 0 0 1.2200 0.7100 0.0000 C 0 0 0 0 0 0 1.2200 1.6500 0.0000 N 0 0 0 0 0 0 -0.4100 1.6500 0.0000 C 0 0 0 0 0 0 -1.2200 2.1200 0.0000 O 0 0 0 0 0 0 2.0400 2.1200 0.0000 C 0 0 0 0 0 0 2.8600 1.6500 0.0000 C 0 0 0 0 0 0 3.6700 2.1200 0.0000 O 0 0 0 0 0 0 4.4900 1.6500 0.0000 C 0 0 0 0 0 0 2.0400 0.2300 0.0000 S 0 0 0 0 0 0 -0.4100 -1.1800 0.0000 O 0 0 0 0 0 0 -2.0400 -2.1200 0.0000 C 0 0 0 0 0 0 -3.6700 -1.1800 0.0000 C 0 0 0 0 0 0 -4.4900 -0.7100 0.0000 C 0 0 0 0 0 0 -4.4900 0.2300 0.0000 C 0 0 0 0 0 0 -3.6700 0.7100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 17 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 14 15 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (8817) R883808 > (8817) C15H14N2O3S2 > (8817) 334.419830322266 > (8817) > (8817) 111 > (8817) A > (8817) 4 > (8817) MyriaScreenII > (8817) http://myriascreen.com/ > (8817) c1/2c(N(C(C2=C2\SC(N(C2=O)CCOC)=S)=O)C)cccc1 > (8817) 3-(2-methoxyethyl)-5-(1-methyl-2-oxobenzo[d]azolin-3-ylidene)-2-thioxo-1,3-thi azolidin-4-one > (8817) 5 > (8817) 4 > (8817) 3 > (8817) -3.93134140968323 > (8817) 1.38989806175232 > (8817) 3 > (8817) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -2.8900 0.2300 0.0000 C 0 0 0 0 0 0 -2.8900 -0.7000 0.0000 C 0 0 0 0 0 0 -2.0800 -1.1700 0.0000 N 0 0 0 0 0 0 -1.2800 -0.7000 0.0000 C 0 0 0 0 0 0 -1.2800 0.2300 0.0000 C 0 0 0 0 0 0 -0.4700 0.7000 0.0000 C 0 0 0 0 0 0 0.3400 0.2300 0.0000 S 0 0 0 0 0 0 1.1500 0.7000 0.0000 C 0 0 0 0 0 0 1.1500 1.6300 0.0000 N 0 0 0 0 0 0 -0.4700 1.6300 0.0000 C 0 0 0 0 0 0 -1.2800 2.1000 0.0000 O 0 0 0 0 0 0 1.9600 2.1000 0.0000 C 0 0 0 0 0 0 2.7700 1.6300 0.0000 C 0 0 0 0 0 0 3.5800 2.1000 0.0000 S 0 0 0 0 0 0 3.5800 3.0400 0.0000 C 0 0 0 0 0 0 2.7700 3.5000 0.0000 C 0 0 0 0 0 0 4.5100 2.1000 0.0000 O 0 0 0 0 0 0 3.5800 1.1700 0.0000 O 0 0 0 0 0 0 1.9600 0.2300 0.0000 S 0 0 0 0 0 0 -0.4700 -1.1700 0.0000 O 0 0 0 0 0 0 -2.0800 -2.1000 0.0000 C 0 0 0 0 0 0 -1.2700 -2.5700 0.0000 C 0 0 0 0 0 0 -0.4700 -2.1000 0.0000 O 0 0 0 0 0 0 -1.2700 -3.5000 0.0000 N 0 0 0 0 0 0 -3.7000 -1.1700 0.0000 C 0 0 0 0 0 0 -4.5100 -0.7000 0.0000 C 0 0 0 0 0 0 -4.5100 0.2300 0.0000 C 0 0 0 0 0 0 -3.7000 0.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 28 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 20 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 19 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 14 17 2 0 14 18 2 0 15 16 1 0 21 22 1 0 22 23 2 0 22 24 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (8818) R884278 > (8818) C17H15N3O5S3 > (8818) 437.521331787109 > (8818) > (8818) 111 > (8818) B > (8818) 4 > (8818) MyriaScreenII > (8818) http://myriascreen.com/ > (8818) c1/2c(N(C(C2=C2\SC(N(C2=O)C2CS(CC2)(=O)=O)=S)=O)CC(=O)N)cccc1 > (8818) 2-{3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-thioxo(1,3-thiazolidin-5-ylidene)]-2-o xobenzo[d]azolinyl}acetamide > (8818) 8 > (8818) 4 > (8818) 3 > (8818) -3.36271262168884 > (8818) -1.23833441734314 > (8818) 5 > (8818) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.4600 -0.2400 0.0000 C 0 0 0 0 0 0 -2.4600 -1.1900 0.0000 C 0 0 0 0 0 0 -1.6400 -1.6600 0.0000 N 0 0 0 0 0 0 -0.8200 -1.1900 0.0000 C 0 0 0 0 0 0 -0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8200 -0.2400 0.0000 S 0 0 0 0 0 0 1.6400 0.2400 0.0000 C 0 0 0 0 0 0 1.6400 1.1900 0.0000 N 0 0 0 0 0 0 0.0000 1.1900 0.0000 C 0 0 0 0 0 0 -0.8200 1.6600 0.0000 O 0 0 0 0 0 0 2.4600 1.6600 0.0000 C 0 0 0 0 0 0 3.2900 1.1900 0.0000 C 0 0 0 0 0 0 4.1100 1.6600 0.0000 S 0 0 0 0 0 0 4.1100 2.6100 0.0000 O 0 0 0 0 0 0 4.1100 0.7100 0.0000 O 0 0 0 0 0 0 4.9300 1.1900 0.0000 O 0 0 0 0 0 0 2.4600 -0.2400 0.0000 S 0 0 0 0 0 0 0.0000 -1.6600 0.0000 O 0 0 0 0 0 0 -1.6400 -2.6100 0.0000 C 0 0 0 0 0 0 -3.2900 -1.6600 0.0000 C 0 0 0 0 0 0 -4.1100 -1.1900 0.0000 C 0 0 0 0 0 0 -4.1100 -0.2400 0.0000 C 0 0 0 0 0 0 -3.2900 0.2400 0.0000 C 0 0 0 0 0 0 -4.9300 0.2400 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 19 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 M END > (8819) R884324 > (8819) C14H11BrN2O5S3 > (8819) 463.353820800781 > (8819) > (8819) 111 > (8819) C > (8819) 4 > (8819) MyriaScreenII > (8819) http://myriascreen.com/ > (8819) c1/2c(N(C(C2=C2\SC(N(C2=O)CCS(=O)(=O)O)=S)=O)C)ccc(c1)Br > (8819) 2-[5-(5-bromo-1-methyl-2-oxobenzo[d]azolin-3-ylidene)-4-oxo-2-thioxo-1,3-thiaz olidin-3-yl]ethanesulfonic acid > (8819) 7 > (8819) 4 > (8819) 4 > (8819) -4.03728055953979 > (8819) 1.36178958415985 > (8819) 5 > (8819) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -2.4700 0.4700 0.0000 C 0 0 0 0 0 0 -2.4700 -0.4700 0.0000 C 0 0 0 0 0 0 -1.6500 -0.9500 0.0000 N 0 0 0 0 0 0 -0.8200 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8200 0.4700 0.0000 C 0 0 0 0 0 0 0.0000 0.9500 0.0000 C 0 0 0 0 0 0 0.8200 0.4700 0.0000 S 0 0 0 0 0 0 1.6500 0.9500 0.0000 C 0 0 0 0 0 0 1.6500 1.9000 0.0000 N 0 0 0 0 0 0 0.0000 1.9000 0.0000 C 0 0 0 0 0 0 -0.8200 2.3800 0.0000 O 0 0 0 0 0 0 2.4700 0.4700 0.0000 N 0 0 0 0 0 0 2.4700 -0.4800 0.0000 C 0 0 0 0 0 0 3.2900 -0.9500 0.0000 C 0 0 0 0 0 0 4.1200 -0.4800 0.0000 C 0 0 0 0 0 0 4.1200 0.4700 0.0000 C 0 0 0 0 0 0 3.2900 0.9500 0.0000 C 0 0 0 0 0 0 0.0000 -0.9500 0.0000 O 0 0 0 0 0 0 -1.6500 -1.9000 0.0000 C 0 0 0 0 0 0 -0.8200 -2.3800 0.0000 C 0 0 0 0 0 0 0.0000 -1.9000 0.0000 C 0 0 0 0 0 0 -3.2900 -0.9500 0.0000 C 0 0 0 0 0 0 -4.1200 -0.4700 0.0000 C 0 0 0 0 0 0 -4.1200 0.4700 0.0000 C 0 0 0 0 0 0 -3.2900 0.9500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 18 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 1 0 20 21 2 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (8820) R884340 > (8820) C19H19N3O2S > (8820) 353.444885253906 > (8820) > (8820) 111 > (8820) D > (8820) 4 > (8820) MyriaScreenII > (8820) http://myriascreen.com/ > (8820) c1/2c(N(C(C2=C2\SC(=NC2=O)N2CCCCC2)=O)CC=C)cccc1 > (8820) 5-(2-oxo-1-prop-2-enylbenzo[d]azolin-3-ylidene)-2-piperidyl-1,3-thiazolin-4-on e > (8820) 5 > (8820) 4 > (8820) 2 > (8820) -5.39887523651123 > (8820) 5.78146362304688 > (8820) 2 > (8820) 0 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -2.8500 0.4700 0.0000 C 0 0 0 0 0 0 -2.8500 -0.4700 0.0000 C 0 0 0 0 0 0 -2.0400 -0.9400 0.0000 N 0 0 0 0 0 0 -1.2200 -0.4700 0.0000 C 0 0 0 0 0 0 -1.2200 0.4700 0.0000 C 0 0 0 0 0 0 -0.4100 0.9400 0.0000 C 0 0 0 0 0 0 0.4100 0.4700 0.0000 S 0 0 0 0 0 0 1.2200 0.9400 0.0000 C 0 0 0 0 0 0 1.2200 1.8800 0.0000 N 0 0 0 0 0 0 -0.4100 1.8800 0.0000 C 0 0 0 0 0 0 -1.2200 2.3500 0.0000 O 0 0 0 0 0 0 2.0400 2.3500 0.0000 C 0 0 0 0 0 0 2.8500 1.8800 0.0000 C 0 0 0 0 0 0 3.6700 2.3500 0.0000 S 0 0 0 0 0 0 4.4800 1.8800 0.0000 O 0 0 0 0 0 0 3.6700 3.2900 0.0000 C 0 0 0 0 0 0 2.8500 3.7600 0.0000 C 0 0 0 0 0 0 4.4800 2.8200 0.0000 O 0 0 0 0 0 0 2.0400 0.4700 0.0000 S 0 0 0 0 0 0 -0.4100 -0.9400 0.0000 O 0 0 0 0 0 0 -2.0400 -1.8800 0.0000 C 0 0 0 0 0 0 -1.2200 -2.3500 0.0000 C 0 0 0 0 0 0 -0.4100 -1.8800 0.0000 C 0 0 0 0 0 0 0.4100 -2.3500 0.0000 C 0 0 0 0 0 0 0.4100 -3.2900 0.0000 C 0 0 0 0 0 0 -0.4100 -3.7600 0.0000 C 0 0 0 0 0 0 -1.2200 -3.2900 0.0000 C 0 0 0 0 0 0 -3.6700 -0.9400 0.0000 C 0 0 0 0 0 0 -4.4800 -0.4700 0.0000 C 0 0 0 0 0 0 -4.4800 0.4700 0.0000 C 0 0 0 0 0 0 -3.6700 0.9400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 31 1 0 2 3 1 0 2 28 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 20 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 19 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 2 0 14 16 1 0 14 18 2 0 16 17 1 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 28 29 2 0 29 30 1 0 30 31 2 0 M END > (8821) R884545 > (8821) C22H18N2O4S3 > (8821) 470.593994140625 > (8821) > (8821) 111 > (8821) E > (8821) 4 > (8821) MyriaScreenII > (8821) http://myriascreen.com/ > (8821) c1/2c(N(C(C2=C2\SC(N(C2=O)C2CS(=O)(CC2)=O)=S)=O)Cc2ccccc2)cccc1 > (8821) 3-{4-oxo-5-[2-oxo-1-benzylbenzo[d]azolin-3-ylidene]-2-thioxo-1,3-thiazolidin-3 -yl}thiolane-1,1-dione > (8821) 6 > (8821) 4 > (8821) 2 > (8821) -4.82589769363403 > (8821) 2.19298267364502 > (8821) 4 > (8821) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 0.8300 -1.6600 0.0000 O 0 0 0 0 0 0 0.0100 -1.1900 0.0000 N 0 0 0 0 0 0 0.0100 -0.2400 0.0000 N 0 0 0 0 0 0 1.6500 -0.2400 0.0000 C 0 0 0 0 0 0 1.6500 -1.1900 0.0000 C 0 0 0 0 0 0 2.4700 -1.6600 0.0000 N 0 0 0 0 0 0 -0.8200 0.2400 0.0000 C 0 0 0 0 0 0 -0.8200 1.1900 0.0000 C 0 0 0 0 0 0 -1.6400 1.6600 0.0000 C 0 0 0 0 0 0 -2.4600 1.1900 0.0000 C 0 0 0 0 0 0 -2.4600 0.2400 0.0000 C 0 0 0 0 0 0 -1.6400 -0.2400 0.0000 C 0 0 0 0 0 0 -3.2900 1.6600 0.0000 Cl 0 0 0 0 0 0 3.2900 -0.6600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 M CHG 2 3 1 4 -1 M END > (8822) R890693 > (8822) C8H7Cl2N3O > (8822) 232.068603515625 > (8822) > (8822) 111 > (8822) F > (8822) 4 > (8822) MyriaScreenII > (8822) http://myriascreen.com/ > (8822) O1N=[N+]([CH-]C1=N)c1ccc(cc1)Cl.Cl > (8822) 3-(4-chlorophenyl)-1,2,3-oxadiazolin-5-imine, chloride > (8822) 4 > (8822) 4 > (8822) 0 > (8822) -3.59711217880249 > (8822) 2.72232341766357 > (8822) 1 > (8822) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 0.0000 0.4700 0.0000 S 0 0 0 0 0 0 0.8200 0.9500 0.0000 C 0 0 0 0 0 0 1.6400 0.4700 0.0000 C 0 0 0 0 0 0 1.6400 -0.4700 0.0000 O 0 0 0 0 0 0 2.4600 0.9500 0.0000 N 0 0 0 0 0 0 3.2800 0.4700 0.0000 C 0 0 0 0 0 0 4.1000 0.9500 0.0000 C 0 0 0 0 0 0 3.2800 2.3700 0.0000 C 0 0 0 0 0 0 2.4600 1.8900 0.0000 C 0 0 0 0 0 0 -0.8200 0.9500 0.0000 C 0 0 0 0 0 0 -1.6400 0.4700 0.0000 N 0 0 0 0 0 0 -2.4600 0.9500 0.0000 C 0 0 0 0 0 0 -2.4600 1.8900 0.0000 N 0 0 0 0 0 0 -0.8200 1.8900 0.0000 N 0 0 0 0 0 0 -3.2800 0.4700 0.0000 C 0 0 0 0 0 0 -3.2800 -0.4700 0.0000 C 0 0 0 0 0 0 -2.4600 -0.9500 0.0000 C 0 0 0 0 0 0 -1.6400 -0.4700 0.0000 C 0 0 0 0 0 0 -0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 -1.8900 0.0000 C 0 0 0 0 0 0 -1.6400 -2.3700 0.0000 C 0 0 0 0 0 0 -2.4600 -1.8900 0.0000 C 0 0 0 0 0 0 -4.1000 -0.9500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 14 2 0 11 12 1 0 11 18 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 2 0 16 17 1 0 16 23 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (8823) R893919 > (8823) C17H18N4OS > (8823) 326.422271728516 > (8823) > (8823) 111 > (8823) G > (8823) 4 > (8823) MyriaScreenII > (8823) http://myriascreen.com/ > (8823) S(CC(=O)N1CCCC1)c1n2c(nn1)cc(c1c2cccc1)C > (8823) 2-(5-methyl(10-hydro-1,2,4-triazolo[4,3-a]quinolinylthio))-1-pyrrolidinylethan -1-one > (8823) 5 > (8823) 4 > (8823) 3 > (8823) -4.89775705337524 > (8823) 4.2963171005249 > (8823) 1 > (8823) 0 $$$$ 12131116032D http://www.chemnavigator.com 35 40 0 0 0 0 0 0 0 0999 V2000 -1.7000 -0.9800 0.0000 N 0 0 0 0 0 0 -1.7000 -1.9700 0.0000 C 0 0 0 0 0 0 -0.8500 -2.4600 0.0000 N 0 0 0 0 0 0 0.0000 -1.9700 0.0000 C 0 0 0 0 0 0 0.0000 -0.9800 0.0000 C 0 0 0 0 0 0 -0.8500 -0.4900 0.0000 C 0 0 0 0 0 0 -1.5300 0.1600 0.0000 C 0 0 0 0 0 0 -1.0600 1.0300 0.0000 C 0 0 0 0 0 0 -1.5800 1.8700 0.0000 C 0 0 0 0 0 0 -2.5600 1.8400 0.0000 C 0 0 0 0 0 0 -3.0300 0.9700 0.0000 C 0 0 0 0 0 0 -2.5100 0.1400 0.0000 C 0 0 0 0 0 0 -4.0100 0.9400 0.0000 O 0 0 0 0 0 0 -4.4700 0.0800 0.0000 C 0 0 0 0 0 0 0.8500 -0.4900 0.0000 C 0 0 0 0 0 0 1.7000 -0.9800 0.0000 O 0 0 0 0 0 0 1.7000 -1.9700 0.0000 C 0 0 0 0 0 0 0.8500 -2.4600 0.0000 C 0 0 0 0 0 0 0.8500 -3.4400 0.0000 C 0 0 0 0 0 0 1.7000 -3.9300 0.0000 C 0 0 0 0 0 0 2.5500 -3.4400 0.0000 C 0 0 0 0 0 0 2.5500 -2.4600 0.0000 C 0 0 0 0 0 0 0.8500 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.9800 0.0000 C 0 0 0 0 0 0 0.0000 1.9700 0.0000 C 0 0 0 0 0 0 0.8500 2.4600 0.0000 C 0 0 0 0 0 0 1.7000 1.9700 0.0000 C 0 0 0 0 0 0 1.7000 0.9800 0.0000 C 0 0 0 0 0 0 2.5500 2.4600 0.0000 O 0 0 0 0 0 0 3.4100 1.9700 0.0000 C 0 0 0 0 0 0 0.8500 3.4400 0.0000 O 0 0 0 0 0 0 0.0000 3.9300 0.0000 C 0 0 0 0 0 0 -2.5500 -2.4600 0.0000 N 0 0 0 0 0 0 -3.4100 -1.9700 0.0000 C 0 0 0 0 0 0 -3.4100 -0.9800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 35 1 0 2 3 1 0 2 33 2 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 16 1 0 15 23 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 31 1 0 27 28 2 0 27 29 1 0 29 30 1 0 31 32 1 0 33 34 1 0 34 35 2 0 M END > (8824) R895210 > (8824) C27H24N4O4 > (8824) 468.512115478516 > (8824) > (8824) 111 > (8824) H > (8824) 4 > (8824) MyriaScreenII > (8824) http://myriascreen.com/ > (8824) n12c(NC3=C(C1c1cccc(c1)OC)C(Oc1c3cccc1)c1ccc(c(c1)OC)OC)ncn2 > (8824) 1,2-dimethoxy-4-[7-(3-methoxyphenyl)(7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-t riazolo[1,5-a]pyrimidin-6-yl)]benzene > (8824) 8 > (8824) 4 > (8824) 5 > (8824) -5.68583011627197 > (8824) 5.26318645477295 > (8824) 4 > (8824) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 38 0 0 0 0 0 0 0 0999 V2000 -0.9400 -0.9800 0.0000 N 0 0 0 0 0 0 -0.9400 -1.9600 0.0000 C 0 0 0 0 0 0 -0.0900 -2.4600 0.0000 N 0 0 0 0 0 0 0.7600 -1.9600 0.0000 C 0 0 0 0 0 0 0.7600 -0.9800 0.0000 C 0 0 0 0 0 0 -0.0900 -0.4900 0.0000 C 0 0 0 0 0 0 -0.7600 0.1600 0.0000 C 0 0 0 0 0 0 -1.6100 0.6600 0.0000 C 0 0 0 0 0 0 -1.6100 1.6400 0.0000 C 0 0 0 0 0 0 -0.7600 2.1300 0.0000 C 0 0 0 0 0 0 0.0900 1.6400 0.0000 C 0 0 0 0 0 0 0.0900 0.6600 0.0000 C 0 0 0 0 0 0 -2.4600 2.1300 0.0000 O 0 0 0 0 0 0 -2.4600 3.1100 0.0000 C 0 0 0 0 0 0 1.6100 -0.4900 0.0000 C 0 0 0 0 0 0 2.4600 -0.9800 0.0000 O 0 0 0 0 0 0 2.4600 -1.9600 0.0000 C 0 0 0 0 0 0 1.6100 -2.4600 0.0000 C 0 0 0 0 0 0 1.6100 -3.4400 0.0000 C 0 0 0 0 0 0 2.4600 -3.9300 0.0000 C 0 0 0 0 0 0 3.3100 -3.4400 0.0000 C 0 0 0 0 0 0 3.3100 -2.4600 0.0000 C 0 0 0 0 0 0 2.4600 0.0000 0.0000 C 0 0 0 0 0 0 3.3100 -0.4900 0.0000 C 0 0 0 0 0 0 4.1600 0.0000 0.0000 C 0 0 0 0 0 0 4.1600 0.9800 0.0000 C 0 0 0 0 0 0 3.3100 1.4700 0.0000 C 0 0 0 0 0 0 2.4600 0.9800 0.0000 C 0 0 0 0 0 0 5.0200 1.4700 0.0000 O 0 0 0 0 0 0 5.0200 2.4600 0.0000 C 0 0 0 0 0 0 -1.7900 -2.4600 0.0000 N 0 0 0 0 0 0 -2.6400 -1.9600 0.0000 C 0 0 0 0 0 0 -2.6400 -0.9800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 33 1 0 2 3 1 0 2 31 2 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 9 13 1 0 10 11 2 0 11 12 1 0 13 14 1 0 15 16 1 0 15 23 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 29 1 0 27 28 2 0 29 30 1 0 31 32 1 0 32 33 2 0 M END > (8825) R895318 > (8825) C26H22N4O3 > (8825) 438.48583984375 > (8825) > (8825) 111 > (8825) A > (8825) 5 > (8825) MyriaScreenII > (8825) http://myriascreen.com/ > (8825) n12c(NC3=C(C1c1cc(ccc1)OC)C(Oc1c3cccc1)c1ccc(cc1)OC)ncn2 > (8825) 4-methoxy-1-[7-(3-methoxyphenyl)(7,8,12-trihydro-6H-chromeno[4,3-d]1,2,4-triaz olo[1,5-a]pyrimidin-6-yl)]benzene > (8825) 7 > (8825) 4 > (8825) 2 > (8825) -5.67186880111694 > (8825) 5.5661826133728 > (8825) 3 > (8825) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 0.0000 2.4300 0.0000 C 0 0 0 0 0 0 0.0000 1.4600 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 N 0 0 0 0 0 0 1.6800 1.4600 0.0000 C 0 0 0 0 0 0 1.6800 2.4300 0.0000 C 0 0 0 0 0 0 2.5300 2.9200 0.0000 C 0 0 0 0 0 0 3.3700 2.4300 0.0000 N 0 0 0 0 0 0 2.5300 0.9700 0.0000 N 0 0 0 0 0 0 0.8400 0.0000 0.0000 C 0 0 0 0 0 0 1.6800 -0.4900 0.0000 C 0 0 0 0 0 0 1.6800 -1.4600 0.0000 C 0 0 0 0 0 0 0.8400 -1.9500 0.0000 C 0 0 0 0 0 0 0.0000 -1.4600 0.0000 C 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.8400 -2.9200 0.0000 Cl 0 0 0 0 0 0 -0.8400 0.9700 0.0000 N 0 0 0 0 0 0 -1.6800 1.4600 0.0000 C 0 0 0 0 0 0 -1.6800 2.4300 0.0000 C 0 0 0 0 0 0 -0.8400 2.9200 0.0000 N 0 0 0 0 0 0 -2.5300 2.9200 0.0000 C 0 0 0 0 0 0 -3.3700 2.4300 0.0000 C 0 0 0 0 0 0 -3.3700 1.4600 0.0000 C 0 0 0 0 0 0 -2.5300 0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 2 0 2 3 1 0 2 16 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 16 17 1 0 17 18 2 0 17 23 1 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (8826) R895849 > (8826) C17H10ClN5 > (8826) 319.752807617188 > (8826) > (8826) 111 > (8826) B > (8826) 5 > (8826) MyriaScreenII > (8826) http://myriascreen.com/ > (8826) c12c(n(c(c2C#N)N)c2ccc(cc2)Cl)nc2c(n1)cccc2 > (8826) 2-amino-1-(4-chlorophenyl)pyrrolo[3,2-b]quinoxaline-3-carbonitrile > (8826) 5 > (8826) 4 > (8826) 0 > (8826) -4.57416009902954 > (8826) 3.81094479560852 > (8826) 0 > (8826) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 -1.0200 1.4400 0.0000 C 0 0 0 0 0 0 -1.0200 0.4800 0.0000 C 0 0 0 0 0 0 -0.1900 0.0000 0.0000 N 0 0 0 0 0 0 0.6400 0.4800 0.0000 C 0 0 0 0 0 0 0.6400 1.4400 0.0000 C 0 0 0 0 0 0 1.4700 1.9200 0.0000 S 0 0 0 0 0 0 1.4700 2.8700 0.0000 O 0 0 0 0 0 0 2.4200 1.9200 0.0000 C 0 0 0 0 0 0 2.9000 1.0900 0.0000 C 0 0 0 0 0 0 3.8600 1.0900 0.0000 C 0 0 0 0 0 0 4.3400 1.9200 0.0000 C 0 0 0 0 0 0 3.8600 2.7400 0.0000 C 0 0 0 0 0 0 2.9000 2.7400 0.0000 C 0 0 0 0 0 0 1.4700 0.9600 0.0000 O 0 0 0 0 0 0 1.4700 0.0000 0.0000 N 0 0 0 0 0 0 -0.1900 -0.9600 0.0000 C 0 0 0 0 0 0 -1.0200 -1.4400 0.0000 C 0 0 0 0 0 0 -1.0200 -2.3900 0.0000 O 0 0 0 0 0 0 -1.8500 -2.8700 0.0000 C 0 0 0 0 0 0 -2.6800 -2.3900 0.0000 C 0 0 0 0 0 0 -1.8500 -0.9600 0.0000 C 0 0 0 0 0 0 -1.8500 0.0000 0.0000 N 0 0 0 0 0 0 -2.6800 0.4800 0.0000 C 0 0 0 0 0 0 -2.6800 1.4400 0.0000 C 0 0 0 0 0 0 -1.8500 1.9200 0.0000 N 0 0 0 0 0 0 -3.5100 1.9200 0.0000 C 0 0 0 0 0 0 -4.3400 1.4400 0.0000 C 0 0 0 0 0 0 -4.3400 0.4800 0.0000 C 0 0 0 0 0 0 -3.5100 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 25 2 0 2 3 1 0 2 22 2 0 3 4 1 0 3 16 1 0 4 5 2 0 4 15 1 0 5 6 1 0 6 7 2 0 6 8 1 0 6 14 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 16 17 1 0 17 18 1 0 17 21 1 0 18 19 1 0 19 20 1 0 20 21 1 0 22 23 1 0 23 24 2 0 23 29 1 0 24 25 1 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (8827) R896012 > (8827) C21H20N4O3S > (8827) 408.48095703125 > (8827) > (8827) 111 > (8827) C > (8827) 5 > (8827) MyriaScreenII > (8827) http://myriascreen.com/ > (8827) c12c(n(c(c2S(=O)(c2ccccc2)=O)N)CC2OCCC2)nc2c(n1)cccc2 > (8827) 1-(oxolan-2-ylmethyl)-3-(phenylsulfonyl)pyrrolo[3,2-b]quinoxaline-2-ylamine > (8827) 7 > (8827) 4 > (8827) 3 > (8827) -4.94481754302979 > (8827) 3.50618362426758 > (8827) 3 > (8827) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -1.0500 2.2000 0.0000 C 0 0 0 0 0 0 -1.0400 1.2200 0.0000 C 0 0 0 0 0 0 -0.2000 0.7300 0.0000 N 0 0 0 0 0 0 0.6500 1.2200 0.0000 C 0 0 0 0 0 0 0.6500 2.2000 0.0000 C 0 0 0 0 0 0 1.5000 2.6900 0.0000 S 0 0 0 0 0 0 1.5000 3.6700 0.0000 O 0 0 0 0 0 0 2.4800 2.6900 0.0000 C 0 0 0 0 0 0 2.9700 1.8500 0.0000 C 0 0 0 0 0 0 3.9500 1.8500 0.0000 C 0 0 0 0 0 0 4.4400 2.6900 0.0000 C 0 0 0 0 0 0 3.9500 3.5400 0.0000 C 0 0 0 0 0 0 2.9700 3.5400 0.0000 C 0 0 0 0 0 0 1.5000 1.7100 0.0000 O 0 0 0 0 0 0 1.5000 0.7300 0.0000 N 0 0 0 0 0 0 -0.2000 -0.2400 0.0000 C 0 0 0 0 0 0 0.6500 -0.7300 0.0000 C 0 0 0 0 0 0 0.6500 -1.7100 0.0000 N 0 0 0 0 0 0 1.5000 -2.2000 0.0000 C 0 0 0 0 0 0 1.5000 -3.1800 0.0000 C 0 0 0 0 0 0 0.6500 -3.6700 0.0000 O 0 0 0 0 0 0 -0.2000 -3.1800 0.0000 C 0 0 0 0 0 0 -0.2000 -2.2000 0.0000 C 0 0 0 0 0 0 -1.8900 0.7300 0.0000 N 0 0 0 0 0 0 -2.7400 1.2200 0.0000 C 0 0 0 0 0 0 -2.7400 2.2000 0.0000 C 0 0 0 0 0 0 -1.8900 2.6900 0.0000 N 0 0 0 0 0 0 -3.5900 2.6900 0.0000 C 0 0 0 0 0 0 -4.4400 2.2000 0.0000 C 0 0 0 0 0 0 -4.4400 1.2200 0.0000 C 0 0 0 0 0 0 -3.5900 0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 27 2 0 2 3 1 0 2 24 2 0 3 4 1 0 3 16 1 0 4 5 2 0 4 15 1 0 5 6 1 0 6 7 2 0 6 8 1 0 6 14 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 24 25 1 0 25 26 2 0 25 31 1 0 26 27 1 0 26 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 M END > (8828) R896063 > (8828) C22H23N5O3S > (8828) 437.522521972656 > (8828) > (8828) 111 > (8828) D > (8828) 5 > (8828) MyriaScreenII > (8828) http://myriascreen.com/ > (8828) c12c(n(c(c2S(=O)(c2ccccc2)=O)N)CCN2CCOCC2)nc2c(n1)cccc2 > (8828) 1-(2-morpholin-4-ylethyl)-3-(phenylsulfonyl)pyrrolo[3,2-b]quinoxaline-2-ylamin e > (8828) 8 > (8828) 4 > (8828) 3 > (8828) -4.80515146255493 > (8828) 2.48793792724609 > (8828) 3 > (8828) 2 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -2.5100 -1.3600 0.0000 C 0 0 0 0 0 0 -1.5700 -1.5300 0.0000 C 0 0 0 0 0 0 -0.9500 -0.7900 0.0000 N 0 0 0 0 0 0 -1.2800 0.1100 0.0000 C 0 0 0 0 0 0 -2.2200 0.2800 0.0000 C 0 0 0 0 0 0 -2.5500 1.1800 0.0000 S 0 0 0 0 0 0 -1.9300 1.9200 0.0000 O 0 0 0 0 0 0 -3.1700 0.4500 0.0000 O 0 0 0 0 0 0 -3.5000 1.3500 0.0000 C 0 0 0 0 0 0 -4.1200 0.6100 0.0000 C 0 0 0 0 0 0 -5.0600 0.7800 0.0000 C 0 0 0 0 0 0 -5.3900 1.6800 0.0000 C 0 0 0 0 0 0 -4.7700 2.4200 0.0000 C 0 0 0 0 0 0 -3.8300 2.2500 0.0000 C 0 0 0 0 0 0 -0.6600 0.8500 0.0000 N 0 0 0 0 0 0 0.2900 0.6800 0.0000 C 0 0 0 0 0 0 0.6200 -0.2300 0.0000 O 0 0 0 0 0 0 0.9100 1.4200 0.0000 C 0 0 0 0 0 0 1.8600 1.2500 0.0000 O 0 0 0 0 0 0 2.4800 1.9800 0.0000 C 0 0 0 0 0 0 2.1500 2.8900 0.0000 C 0 0 0 0 0 0 0.5800 2.3200 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 C 0 0 0 0 0 0 0.8300 -1.4400 0.0000 C 0 0 0 0 0 0 0.8300 -2.4000 0.0000 C 0 0 0 0 0 0 -1.2400 -2.4300 0.0000 N 0 0 0 0 0 0 -1.8600 -3.1700 0.0000 C 0 0 0 0 0 0 -2.8000 -3.0000 0.0000 C 0 0 0 0 0 0 -3.1300 -2.1000 0.0000 N 0 0 0 0 0 0 -3.4200 -3.7400 0.0000 C 0 0 0 0 0 0 -3.0900 -4.6400 0.0000 C 0 0 0 0 0 0 -2.1500 -4.8100 0.0000 C 0 0 0 0 0 0 -1.5300 -4.0800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 29 2 0 2 3 1 0 2 26 2 0 3 4 1 0 3 23 1 0 4 5 2 0 4 15 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 1 0 24 25 2 0 26 27 1 0 27 28 2 0 27 33 1 0 28 29 1 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 M END > (8829) R896292 > (8829) C24H18N4O4S > (8829) 458.497467041016 > (8829) > (8829) 111 > (8829) E > (8829) 5 > (8829) MyriaScreenII > (8829) http://myriascreen.com/ > (8829) c12c(n(c(c2S(=O)(=O)c2ccccc2)NC(=O)c2occc2)CC=C)nc2c(n1)cccc2 > (8829) 2-furyl-N-[3-(phenylsulfonyl)-1-prop-2-enylpyrrolo[4,5-b]quinoxalin-2-yl]carbo xamide > (8829) 8 > (8829) 4 > (8829) 4 > (8829) -5.15493822097778 > (8829) 3.39925289154053 > (8829) 4 > (8829) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 2.5100 1.6900 0.0000 C 0 0 0 0 0 0 3.3500 1.2100 0.0000 N 0 0 0 0 0 0 2.5100 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 1.6800 -1.6900 0.0000 C 0 0 0 0 0 0 2.5100 -1.2100 0.0000 C 0 0 0 0 0 0 3.3500 -1.6900 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 1.6900 0.0000 N 0 0 0 0 0 0 -2.5100 1.6900 0.0000 C 0 0 0 0 0 0 -3.3500 1.2100 0.0000 C 0 0 0 0 0 0 -3.3500 0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 2 0 2 3 1 0 2 13 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (8830) R896667 > (8830) C15H15N5 > (8830) 265.317810058594 > (8830) > (8830) 111 > (8830) F > (8830) 5 > (8830) MyriaScreenII > (8830) http://myriascreen.com/ > (8830) c12c(n(c(c2C#N)N)CCCC)nc2c(n1)cccc2 > (8830) 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carbonitrile > (8830) 5 > (8830) 4 > (8830) 3 > (8830) -4.19570446014404 > (8830) 3.14481139183044 > (8830) 0 > (8830) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.0000 2.6800 0.0000 C 0 0 0 0 0 0 0.0000 1.7100 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 N 0 0 0 0 0 0 1.6900 1.7100 0.0000 C 0 0 0 0 0 0 1.6900 2.6800 0.0000 C 0 0 0 0 0 0 2.5300 3.1700 0.0000 C 0 0 0 0 0 0 3.3800 2.6800 0.0000 N 0 0 0 0 0 0 2.5300 1.2200 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 -1.7100 0.0000 C 0 0 0 0 0 0 1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -2.6800 0.0000 O 0 0 0 0 0 0 0.0000 -3.1700 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 O 0 0 0 0 0 0 -1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 1.2200 0.0000 N 0 0 0 0 0 0 -1.6900 1.7100 0.0000 C 0 0 0 0 0 0 -1.6900 2.6800 0.0000 C 0 0 0 0 0 0 -0.8400 3.1700 0.0000 N 0 0 0 0 0 0 -2.5300 3.1700 0.0000 C 0 0 0 0 0 0 -3.3800 2.6800 0.0000 C 0 0 0 0 0 0 -3.3800 1.7100 0.0000 C 0 0 0 0 0 0 -2.5300 1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 22 2 0 2 3 1 0 2 19 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 2 0 9 14 1 0 10 11 1 0 10 17 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 17 18 1 0 19 20 1 0 20 21 2 0 20 26 1 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (8831) R896896 > (8831) C19H15N5O2 > (8831) 345.360595703125 > (8831) > (8831) 111 > (8831) G > (8831) 5 > (8831) MyriaScreenII > (8831) http://myriascreen.com/ > (8831) c12c(n(c(c2C#N)N)c2c(cc(cc2)OC)OC)nc2c(n1)cccc2 > (8831) 2-amino-1-(2,4-dimethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonitrile > (8831) 7 > (8831) 4 > (8831) 2 > (8831) -4.50621128082275 > (8831) 3.11076259613037 > (8831) 2 > (8831) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.8500 1.9500 0.0000 C 0 0 0 0 0 0 -0.8500 0.9800 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 N 0 0 0 0 0 0 0.8500 0.9800 0.0000 C 0 0 0 0 0 0 0.8500 1.9500 0.0000 C 0 0 0 0 0 0 1.6900 2.4400 0.0000 C 0 0 0 0 0 0 1.6900 3.4200 0.0000 N 0 0 0 0 0 0 1.6900 0.4900 0.0000 N 0 0 0 0 0 0 0.0000 -0.4900 0.0000 S 0 0 0 0 0 0 0.8500 -0.9800 0.0000 O 0 0 0 0 0 0 -0.8500 0.0000 0.0000 O 0 0 0 0 0 0 -0.8500 -0.9800 0.0000 C 0 0 0 0 0 0 -1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 -2.5400 -0.9800 0.0000 C 0 0 0 0 0 0 -2.5400 -1.9500 0.0000 C 0 0 0 0 0 0 -1.6900 -2.4400 0.0000 C 0 0 0 0 0 0 -0.8500 -1.9500 0.0000 C 0 0 0 0 0 0 -1.6900 -3.4200 0.0000 N 0 0 0 0 0 0 -2.5400 -3.9100 0.0000 O 0 0 0 0 0 0 -0.8500 -3.9100 0.0000 O 0 0 0 0 0 0 -1.6900 0.4900 0.0000 N 0 0 0 0 0 0 -2.5400 0.9800 0.0000 C 0 0 0 0 0 0 -2.5400 1.9500 0.0000 C 0 0 0 0 0 0 -1.6900 2.4400 0.0000 N 0 0 0 0 0 0 -3.3800 2.4400 0.0000 C 0 0 0 0 0 0 -4.2300 1.9500 0.0000 C 0 0 0 0 0 0 -4.2300 0.9800 0.0000 C 0 0 0 0 0 0 -3.3800 0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 24 2 0 2 3 1 0 2 21 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 18 20 2 0 21 22 1 0 22 23 2 0 22 28 1 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M CHG 2 18 1 19 -1 M END > (8832) R896942 > (8832) C17H10N6O4S > (8832) 394.370452880859 > (8832) > (8832) 111 > (8832) H > (8832) 5 > (8832) MyriaScreenII > (8832) http://myriascreen.com/ > (8832) c12c(n(c(c2C#N)N)S(=O)(=O)c2cccc(c2)[N+]([O-])=O)nc2c(n1)cccc2 > (8832) 2-amino-1-[(3-nitrophenyl)sulfonyl]pyrrolo[3,2-b]quinoxaline-3-carbonitrile > (8832) 10 > (8832) 4 > (8832) 1 > (8832) -4.36374616622925 > (8832) 2.36525392532349 > (8832) 4 > (8832) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 0.0000 1.9500 0.0000 C 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 N 0 0 0 0 0 0 1.6900 0.9700 0.0000 C 0 0 0 0 0 0 1.6900 1.9500 0.0000 C 0 0 0 0 0 0 2.5300 2.4300 0.0000 C 0 0 0 0 0 0 3.3700 1.9500 0.0000 N 0 0 0 0 0 0 2.5300 0.4900 0.0000 N 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -1.9500 0.0000 C 0 0 0 0 0 0 0.8400 -2.4300 0.0000 C 0 0 0 0 0 0 1.6900 -1.9500 0.0000 C 0 0 0 0 0 0 1.6900 -0.9700 0.0000 C 0 0 0 0 0 0 2.5300 -2.4300 0.0000 C 0 0 0 0 0 0 -0.8400 -2.4300 0.0000 C 0 0 0 0 0 0 -0.8400 0.4900 0.0000 N 0 0 0 0 0 0 -1.6900 0.9700 0.0000 C 0 0 0 0 0 0 -1.6900 1.9500 0.0000 C 0 0 0 0 0 0 -0.8400 2.4300 0.0000 N 0 0 0 0 0 0 -2.5300 2.4300 0.0000 C 0 0 0 0 0 0 -3.3700 1.9500 0.0000 C 0 0 0 0 0 0 -3.3700 0.9700 0.0000 C 0 0 0 0 0 0 -2.5300 0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 2 0 2 3 1 0 2 17 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 15 1 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (8833) R897078 > (8833) C19H15N5 > (8833) 313.361785888672 > (8833) > (8833) 111 > (8833) A > (8833) 6 > (8833) MyriaScreenII > (8833) http://myriascreen.com/ > (8833) c12c(n(c(c2C#N)N)c2cc(cc(c2)C)C)nc2c(n1)cccc2 > (8833) 2-amino-1-(3,5-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonitrile > (8833) 5 > (8833) 4 > (8833) 0 > (8833) -4.80249071121216 > (8833) 4.30072546005249 > (8833) 0 > (8833) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 2.1200 -1.4700 0.0000 C 0 0 0 0 0 0 1.2700 -0.9800 0.0000 C 0 0 0 0 0 0 0.4200 -1.4700 0.0000 N 0 0 0 0 0 0 0.4200 -2.4500 0.0000 C 0 0 0 0 0 0 1.2700 -2.9400 0.0000 C 0 0 0 0 0 0 1.2700 -3.9200 0.0000 S 0 0 0 0 0 0 0.4200 -4.4100 0.0000 O 0 0 0 0 0 0 2.1200 -3.4300 0.0000 O 0 0 0 0 0 0 2.1200 -4.4100 0.0000 C 0 0 0 0 0 0 2.1200 -5.3900 0.0000 C 0 0 0 0 0 0 2.9700 -5.8800 0.0000 C 0 0 0 0 0 0 3.8200 -5.3900 0.0000 C 0 0 0 0 0 0 3.8200 -4.4100 0.0000 C 0 0 0 0 0 0 2.9700 -3.9200 0.0000 C 0 0 0 0 0 0 4.6700 -5.8800 0.0000 C 0 0 0 0 0 0 -0.4300 -2.9400 0.0000 N 0 0 0 0 0 0 -0.4200 -0.9800 0.0000 C 0 0 0 0 0 0 -1.2700 -1.4700 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -1.2700 0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 1.4700 0.0000 C 0 0 0 0 0 0 -0.4200 1.9600 0.0000 C 0 0 0 0 0 0 0.4200 1.4700 0.0000 C 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 0 0 0 0 1.2700 0.0000 0.0000 N 0 0 0 0 0 0 2.1200 0.4900 0.0000 C 0 0 0 0 0 0 2.9700 0.0000 0.0000 C 0 0 0 0 0 0 2.9700 -0.9800 0.0000 N 0 0 0 0 0 0 3.8200 0.4900 0.0000 C 0 0 0 0 0 0 3.8200 1.4700 0.0000 C 0 0 0 0 0 0 2.9700 1.9600 0.0000 C 0 0 0 0 0 0 2.1200 1.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 28 2 0 2 3 1 0 2 25 2 0 3 4 1 0 3 17 1 0 4 5 2 0 4 16 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 17 18 1 0 17 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 25 26 1 0 26 27 2 0 26 32 1 0 27 28 1 0 27 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 M END > (8834) R897116 > (8834) C25H22N4O2S > (8834) 442.541442871094 > (8834) > (8834) 111 > (8834) B > (8834) 6 > (8834) MyriaScreenII > (8834) http://myriascreen.com/ > (8834) c12c(n(c(c2S(=O)(=O)c2ccc(cc2)C)N)C(C)c2ccccc2)nc2c(n1)cccc2 > (8834) 3-[(4-methylphenyl)sulfonyl]-1-(phenylethyl)pyrrolo[3,2-b]quinoxaline-2-ylamin e > (8834) 6 > (8834) 4 > (8834) 2 > (8834) -5.91044473648071 > (8834) 5.92650270462036 > (8834) 2 > (8834) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 0.0000 2.4300 0.0000 C 0 0 0 0 0 0 0.0000 1.4600 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 N 0 0 0 0 0 0 1.6800 1.4600 0.0000 C 0 0 0 0 0 0 1.6800 2.4300 0.0000 C 0 0 0 0 0 0 2.5300 2.9200 0.0000 C 0 0 0 0 0 0 3.3700 2.4300 0.0000 N 0 0 0 0 0 0 2.5300 0.9700 0.0000 N 0 0 0 0 0 0 0.8400 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -1.4600 0.0000 C 0 0 0 0 0 0 0.8400 -1.9500 0.0000 C 0 0 0 0 0 0 1.6800 -1.4600 0.0000 C 0 0 0 0 0 0 1.6800 -0.4900 0.0000 C 0 0 0 0 0 0 0.8400 -2.9200 0.0000 Br 0 0 0 0 0 0 -0.8400 0.9700 0.0000 N 0 0 0 0 0 0 -1.6800 1.4600 0.0000 C 0 0 0 0 0 0 -1.6800 2.4300 0.0000 C 0 0 0 0 0 0 -0.8400 2.9200 0.0000 N 0 0 0 0 0 0 -2.5300 2.9200 0.0000 C 0 0 0 0 0 0 -3.3700 2.4300 0.0000 C 0 0 0 0 0 0 -3.3700 1.4600 0.0000 C 0 0 0 0 0 0 -2.5300 0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 2 0 2 3 1 0 2 16 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 16 17 1 0 17 18 2 0 17 23 1 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (8835) R897280 > (8835) C17H10BrN5 > (8835) 364.2041015625 > (8835) > (8835) 111 > (8835) C > (8835) 6 > (8835) MyriaScreenII > (8835) http://myriascreen.com/ > (8835) c12c(n(c(c2C#N)N)c2ccc(cc2)Br)nc2c(n1)cccc2 > (8835) 2-amino-1-(4-bromophenyl)pyrrolo[3,2-b]quinoxaline-3-carbonitrile > (8835) 5 > (8835) 4 > (8835) 0 > (8835) -4.64297199249268 > (8835) 3.94820547103882 > (8835) 0 > (8835) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 2.5100 1.6900 0.0000 C 0 0 0 0 0 0 3.3500 1.2100 0.0000 N 0 0 0 0 0 0 2.5100 -0.2400 0.0000 N 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 1.6800 -1.6900 0.0000 C 0 0 0 0 0 0 0.0000 -1.6900 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 N 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 1.6900 0.0000 N 0 0 0 0 0 0 -2.5100 1.6900 0.0000 C 0 0 0 0 0 0 -3.3500 1.2100 0.0000 C 0 0 0 0 0 0 -3.3500 0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 2 0 2 3 1 0 2 13 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 1 0 9 11 1 0 11 12 1 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (8836) R897299 > (8836) C15H15N5 > (8836) 265.317810058594 > (8836) > (8836) 111 > (8836) D > (8836) 6 > (8836) MyriaScreenII > (8836) http://myriascreen.com/ > (8836) c12c(n(c(c2C#N)N)C(C)CC)nc2c(n1)cccc2 > (8836) 2-amino-1-(methylpropyl)pyrrolo[3,2-b]quinoxaline-3-carbonitrile > (8836) 5 > (8836) 4 > (8836) 2 > (8836) -4.19532060623169 > (8836) 3.14442777633667 > (8836) 0 > (8836) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.0000 2.6800 0.0000 C 0 0 0 0 0 0 0.0000 1.7100 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 N 0 0 0 0 0 0 1.6900 1.7100 0.0000 C 0 0 0 0 0 0 1.6900 2.6800 0.0000 C 0 0 0 0 0 0 2.5300 3.1700 0.0000 C 0 0 0 0 0 0 3.3800 2.6800 0.0000 N 0 0 0 0 0 0 2.5300 1.2200 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 -1.7100 0.0000 C 0 0 0 0 0 0 1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -2.6800 0.0000 C 0 0 0 0 0 0 0.0000 -3.1700 0.0000 O 0 0 0 0 0 0 1.6900 -3.1700 0.0000 O 0 0 0 0 0 0 -0.8400 1.2200 0.0000 N 0 0 0 0 0 0 -1.6900 1.7100 0.0000 C 0 0 0 0 0 0 -1.6900 2.6800 0.0000 C 0 0 0 0 0 0 -0.8400 3.1700 0.0000 N 0 0 0 0 0 0 -2.5300 3.1700 0.0000 C 0 0 0 0 0 0 -3.3800 2.6800 0.0000 C 0 0 0 0 0 0 -3.3800 1.7100 0.0000 C 0 0 0 0 0 0 -2.5300 1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 2 0 2 3 1 0 2 18 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 15 17 2 0 18 19 1 0 19 20 2 0 19 25 1 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (8837) R897337 > (8837) C18H11N5O2 > (8837) 329.317840576172 > (8837) > (8837) 111 > (8837) E > (8837) 6 > (8837) MyriaScreenII > (8837) http://myriascreen.com/ > (8837) c12c(n(c(c2C#N)N)c2ccc(cc2)C(O)=O)nc2c(n1)cccc2 > (8837) 4-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalinyl)benzoic acid > (8837) 7 > (8837) 4 > (8837) 1 > (8837) -4.27186679840088 > (8837) 3.11969566345215 > (8837) 2 > (8837) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.4200 2.4400 0.0000 C 0 0 0 0 0 0 -0.4200 1.4700 0.0000 C 0 0 0 0 0 0 0.4200 0.9800 0.0000 N 0 0 0 0 0 0 1.2700 1.4700 0.0000 C 0 0 0 0 0 0 1.2700 2.4400 0.0000 C 0 0 0 0 0 0 2.1100 2.9300 0.0000 C 0 0 0 0 0 0 2.9600 2.4400 0.0000 N 0 0 0 0 0 0 2.1100 0.9800 0.0000 N 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 -1.4700 0.0000 C 0 0 0 0 0 0 0.4200 -1.9500 0.0000 C 0 0 0 0 0 0 1.2700 -1.4700 0.0000 C 0 0 0 0 0 0 1.2700 -0.4900 0.0000 C 0 0 0 0 0 0 2.1200 -1.9500 0.0000 S 0 0 0 0 0 0 2.1200 -2.9300 0.0000 O 0 0 0 0 0 0 2.1200 -0.9800 0.0000 O 0 0 0 0 0 0 2.9600 -1.4700 0.0000 N 0 0 0 0 0 0 3.8100 -1.9500 0.0000 C 0 0 0 0 0 0 2.9600 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2700 0.9800 0.0000 N 0 0 0 0 0 0 -2.1100 1.4700 0.0000 C 0 0 0 0 0 0 -2.1200 2.4400 0.0000 C 0 0 0 0 0 0 -1.2700 2.9300 0.0000 N 0 0 0 0 0 0 -2.9600 2.9300 0.0000 C 0 0 0 0 0 0 -3.8100 2.4400 0.0000 C 0 0 0 0 0 0 -3.8100 1.4700 0.0000 C 0 0 0 0 0 0 -2.9600 0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 24 2 0 2 3 1 0 2 21 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 1 0 18 20 1 0 21 22 1 0 22 23 2 0 22 28 1 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (8838) R897612 > (8838) C19H16N6O2S > (8838) 392.441284179688 > (8838) > (8838) 111 > (8838) F > (8838) 6 > (8838) MyriaScreenII > (8838) http://myriascreen.com/ > (8838) c12c(n(c(c2C#N)N)c2cccc(c2)S(=O)(=O)N(C)C)nc2c(n1)cccc2 > (8838) 2-amino-1-{3-[(dimethylamino)sulfonyl]phenyl}pyrrolo[3,2-b]quinoxaline-3-carbo nitrile > (8838) 8 > (8838) 4 > (8838) 1 > (8838) -4.47093677520752 > (8838) 2.20162630081177 > (8838) 2 > (8838) 2 $$$$ 12131116032D http://www.chemnavigator.com 35 40 0 0 0 0 0 0 0 0999 V2000 -1.2800 1.2300 0.0000 C 0 0 0 0 0 0 -1.2800 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 0.4200 0.2500 0.0000 C 0 0 0 0 0 0 0.4200 1.2300 0.0000 N 0 0 0 0 0 0 1.2800 1.7200 0.0000 C 0 0 0 0 0 0 2.1300 1.2300 0.0000 C 0 0 0 0 0 0 2.9800 1.7200 0.0000 C 0 0 0 0 0 0 2.9800 2.7000 0.0000 C 0 0 0 0 0 0 2.1300 3.1900 0.0000 C 0 0 0 0 0 0 1.2800 2.7000 0.0000 C 0 0 0 0 0 0 3.8300 3.1900 0.0000 C 0 0 0 0 0 0 4.6800 2.7000 0.0000 C 0 0 0 0 0 0 4.6800 1.7200 0.0000 C 0 0 0 0 0 0 3.8300 1.2300 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2300 0.0000 S 0 0 0 0 0 0 -1.2800 -1.7200 0.0000 O 0 0 0 0 0 0 0.4200 -0.7400 0.0000 O 0 0 0 0 0 0 0.4200 -1.7200 0.0000 C 0 0 0 0 0 0 0.4200 -2.7000 0.0000 C 0 0 0 0 0 0 1.2800 -3.1900 0.0000 C 0 0 0 0 0 0 2.1300 -2.7000 0.0000 C 0 0 0 0 0 0 2.1300 -1.7200 0.0000 C 0 0 0 0 0 0 1.2800 -1.2300 0.0000 C 0 0 0 0 0 0 2.9800 -1.2300 0.0000 N 0 0 0 0 0 0 3.8300 -1.7200 0.0000 O 0 0 0 0 0 0 2.9800 -0.2500 0.0000 O 0 0 0 0 0 0 -2.1300 -0.2500 0.0000 N 0 0 0 0 0 0 -2.9800 0.2500 0.0000 C 0 0 0 0 0 0 -2.9800 1.2300 0.0000 C 0 0 0 0 0 0 -2.1300 1.7200 0.0000 N 0 0 0 0 0 0 -3.8300 1.7200 0.0000 C 0 0 0 0 0 0 -4.6800 1.2300 0.0000 C 0 0 0 0 0 0 -4.6800 0.2500 0.0000 C 0 0 0 0 0 0 -3.8300 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 31 2 0 2 3 1 0 2 28 2 0 3 4 1 0 3 16 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 8 15 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 25 27 2 0 28 29 1 0 29 30 2 0 29 35 1 0 30 31 1 0 30 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 M CHG 2 25 1 26 -1 M END > (8839) R897698 > (8839) C25H17N5O4S > (8839) 483.507293701172 > (8839) > (8839) 111 > (8839) G > (8839) 6 > (8839) MyriaScreenII > (8839) http://myriascreen.com/ > (8839) c12c(N(CN2c2cc3c(cc2)cccc3)S(=O)(=O)c2cccc(c2)[N+]([O-])=O)nc2c(n1)cccc2 > (8839) 1-[(3-(2-naphthyl)(4-imidazolino[4,5-b]quinoxalinyl))sulfonyl]-3-nitrobenzene > (8839) 9 > (8839) 4 > (8839) 1 > (8839) -5.44854116439819 > (8839) 3.74975991249084 > (8839) 4 > (8839) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 0.0000 2.6800 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 N 0 0 0 0 0 0 1.6900 1.7000 0.0000 C 0 0 0 0 0 0 1.6900 2.6800 0.0000 C 0 0 0 0 0 0 2.5300 3.1600 0.0000 C 0 0 0 0 0 0 3.3700 2.6800 0.0000 N 0 0 0 0 0 0 2.5300 1.2200 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -2.6800 0.0000 O 0 0 0 0 0 0 1.6900 -3.1600 0.0000 C 0 0 0 0 0 0 -0.8400 1.2200 0.0000 N 0 0 0 0 0 0 -1.6900 1.7000 0.0000 C 0 0 0 0 0 0 -1.6900 2.6800 0.0000 C 0 0 0 0 0 0 -0.8400 3.1600 0.0000 N 0 0 0 0 0 0 -2.5300 3.1600 0.0000 C 0 0 0 0 0 0 -3.3700 2.6800 0.0000 C 0 0 0 0 0 0 -3.3700 1.7000 0.0000 C 0 0 0 0 0 0 -2.5300 1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 2 0 2 3 1 0 2 17 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (8840) R897973 > (8840) C18H13N5O > (8840) 315.334320068359 > (8840) > (8840) 111 > (8840) H > (8840) 6 > (8840) MyriaScreenII > (8840) http://myriascreen.com/ > (8840) c12c(n(c(c2C#N)N)c2ccc(cc2)OC)nc2c(n1)cccc2 > (8840) 2-amino-1-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonitrile > (8840) 6 > (8840) 4 > (8840) 0 > (8840) -4.40589141845703 > (8840) 3.13571166992188 > (8840) 1 > (8840) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -4.6500 2.0800 0.0000 C 0 0 0 0 0 0 -4.6500 1.0800 0.0000 C 0 0 0 0 0 0 -3.7800 0.5800 0.0000 C 0 0 0 0 0 0 -2.9100 1.0800 0.0000 C 0 0 0 0 0 0 -2.9200 2.0900 0.0000 C 0 0 0 0 0 0 -3.7900 2.5800 0.0000 C 0 0 0 0 0 0 -1.9600 2.4100 0.0000 N 0 0 0 0 0 0 -1.3600 1.5900 0.0000 C 0 0 0 0 0 0 -1.9500 0.7700 0.0000 N 0 0 0 0 0 0 -1.6400 -0.1800 0.0000 C 0 0 0 0 0 0 -2.3000 -0.9300 0.0000 C 0 0 0 0 0 0 -2.0500 -1.8900 0.0000 C 0 0 0 0 0 0 -2.7500 -2.5800 0.0000 C 0 0 0 0 0 0 -3.7000 -2.3300 0.0000 C 0 0 0 0 0 0 -3.9600 -1.3700 0.0000 C 0 0 0 0 0 0 -3.2600 -0.6700 0.0000 C 0 0 0 0 0 0 -0.3600 1.6000 0.0000 C 0 0 0 0 0 0 0.1400 0.7400 0.0000 C 0 0 0 0 0 0 1.1400 0.7400 0.0000 C 0 0 0 0 0 0 1.6400 1.6100 0.0000 N 0 0 0 0 0 0 2.6400 1.6100 0.0000 C 0 0 0 0 0 0 3.1400 2.4800 0.0000 O 0 0 0 0 0 0 3.1400 0.7500 0.0000 C 0 0 0 0 0 0 2.6400 -0.1200 0.0000 C 0 0 0 0 0 0 3.1500 -0.9800 0.0000 C 0 0 0 0 0 0 4.1500 -0.9800 0.0000 C 0 0 0 0 0 0 4.6400 -0.1100 0.0000 C 0 0 0 0 0 0 4.1400 0.7500 0.0000 C 0 0 0 0 0 0 4.6500 -1.8400 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 17 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 29 1 0 27 28 2 0 M END > (8841) ST088520 > (8841) C24H22ClN3O > (8841) 403.911010742188 > (8841) > (8841) 111 > (8841) A > (8841) 7 > (8841) MyriaScreenII > (8841) http://myriascreen.com/ > (8841) c1ccc2n(c(CCCNC(=O)c3ccc(cc3)Cl)nc2c1)Cc1ccccc1 > (8841) (4-chlorophenyl)-N-{3-[1-benzylbenzimidazol-2-yl]propyl}carboxamide > (8841) 4 > (8841) 3 > (8841) 5 > (8841) -6.08523654937744 > (8841) 7.19718742370605 > (8841) 1 > (8841) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -0.3500 -0.4600 0.0000 C 0 0 0 0 0 0 0.2400 -1.2700 0.0000 C 0 0 0 0 0 0 -0.3400 -2.0800 0.0000 N 0 0 0 0 0 0 -1.2900 -1.7700 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7700 0.0000 C 0 0 0 0 0 0 -2.1600 -0.2700 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7800 0.0000 C 0 0 0 0 0 0 -3.0300 -1.7800 0.0000 C 0 0 0 0 0 0 -2.1600 -2.2800 0.0000 C 0 0 0 0 0 0 1.2400 -1.1600 0.0000 C 0 0 0 0 0 0 1.6400 -0.2400 0.0000 N 0 0 0 0 0 0 1.0400 0.5600 0.0000 C 0 0 0 0 0 0 0.0500 0.4600 0.0000 C 0 0 0 0 0 0 1.4500 1.4800 0.0000 C 0 0 0 0 0 0 0.8600 2.2800 0.0000 O 0 0 0 0 0 0 2.4400 1.5900 0.0000 N 0 0 0 0 0 0 3.0300 0.7800 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 M END > (8842) ST088525 > (8842) C12H14N4O > (8842) 230.269515991211 > (8842) > (8842) 111 > (8842) B > (8842) 7 > (8842) MyriaScreenII > (8842) http://myriascreen.com/ > (8842) c12c([nH]c3c1cccc3)CNC(C(=O)NN)C2 > (8842) 1,2,3,4-tetrahydrobeta-carboline-3-carbohydrazide > (8842) 5 > (8842) 4 > (8842) 1 > (8842) -2.87958908081055 > (8842) 0.452847003936768 > (8842) 1 > (8842) 5 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.9900 0.0000 C 0 0 0 0 0 0 -1.3000 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1600 -0.9900 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0200 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0100 0.0000 C 0 0 0 0 0 0 -1.3000 0.5100 0.0000 C 0 0 0 0 0 0 -3.8900 1.0000 0.0000 C 0 0 0 0 0 0 -4.7600 0.5000 0.0000 C 0 0 0 0 0 0 -5.6200 1.0000 0.0000 C 0 0 0 0 0 0 -5.6200 2.0100 0.0000 C 0 0 0 0 0 0 -4.7600 2.5100 0.0000 C 0 0 0 0 0 0 -3.8900 2.0100 0.0000 C 0 0 0 0 0 0 -0.4300 -1.9900 0.0000 O 0 0 0 0 0 0 0.4400 -0.4900 0.0000 C 0 0 0 0 0 0 1.3100 -0.9900 0.0000 C 0 0 0 0 0 0 2.1800 -0.5000 0.0000 N 0 0 0 0 0 0 3.0400 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 4.7600 -0.9900 0.0000 C 0 0 0 0 0 0 4.7600 -2.0000 0.0000 C 0 0 0 0 0 0 5.6200 -2.5100 0.0000 F 0 0 0 0 0 0 3.9000 -2.5000 0.0000 C 0 0 0 0 0 0 3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 15 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 24 2 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 M END > (8843) ST088563 > (8843) C21H18FNO > (8843) 319.378448486328 > (8843) > (8843) 111 > (8843) C > (8843) 7 > (8843) MyriaScreenII > (8843) http://myriascreen.com/ > (8843) C(c1ccc(cc1)c1ccccc1)(=O)CCNc1ccc(F)cc1 > (8843) 3-[(4-fluorophenyl)amino]-1-(4-phenylphenyl)propan-1-one > (8843) 2 > (8843) 4 > (8843) 3 > (8843) -5.2012996673584 > (8843) 5.68154954910278 > (8843) 1 > (8843) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.6000 -0.2400 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2400 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2400 0.0000 C 0 0 0 0 0 0 -1.7300 0.2600 0.0000 C 0 0 0 0 0 0 -1.7400 1.2600 0.0000 C 0 0 0 0 0 0 0.0000 0.2600 0.0000 C 0 0 0 0 0 0 0.8700 -0.2400 0.0000 C 0 0 0 0 0 0 0.8600 -1.2500 0.0000 C 0 0 0 0 0 0 -0.0100 -1.7400 0.0000 N 0 0 0 0 0 0 1.7300 -1.7500 0.0000 O 0 0 0 0 0 0 1.7300 0.2600 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 2.5900 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.2600 0.0000 O 0 0 0 0 0 0 -3.4600 -1.7400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 2 0 8 19 1 0 9 10 1 0 9 13 1 0 10 11 1 0 10 12 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (8844) ST088566 > (8844) C17H15NO2 > (8844) 265.311645507813 > (8844) > (8844) 111 > (8844) D > (8844) 7 > (8844) MyriaScreenII > (8844) http://myriascreen.com/ > (8844) c1c(cc2c(c1C)c(c(c(=O)[nH]2)c1ccccc1)O)C > (8844) 4-hydroxy-5,7-dimethyl-3-phenylhydroquinolin-2-one > (8844) 3 > (8844) 4 > (8844) 1 > (8844) -4.44197654724121 > (8844) 4.4325270652771 > (8844) 2 > (8844) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 O 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.5000 0.0000 O 0 0 0 0 0 0 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 -1.7300 1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 12 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 M END > (8845) ST088605 > (8845) C9H10O3 > (8845) 166.176605224609 > (8845) > (8845) 111 > (8845) E > (8845) 7 > (8845) MyriaScreenII > (8845) http://myriascreen.com/ > (8845) c1ccc(c(c1)OCC(O)=O)C > (8845) 2-(2-methylphenoxy)acetic acid > (8845) 3 > (8845) 4 > (8845) 4 > (8845) -3.13255405426025 > (8845) 2.03161859512329 > (8845) 3 > (8845) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 N 0 0 0 0 0 0 2.6000 -1.0000 0.0000 O 0 0 0 0 0 0 -2.6000 1.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 11 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 M END > (8846) ST088608 > (8846) C8H9NO2 > (8846) 151.164993286133 > (8846) > (8846) 111 > (8846) F > (8846) 7 > (8846) MyriaScreenII > (8846) http://myriascreen.com/ > (8846) c1cc(ccc1CC(N)=O)O > (8846) 2-(4-hydroxyphenyl)acetamide > (8846) 3 > (8846) 4 > (8846) 2 > (8846) -2.34372234344482 > (8846) 4.86374534666538E-02 > (8846) 2 > (8846) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.2500 -0.8700 0.0000 C 0 0 0 0 0 0 1.7500 0.0000 0.0000 C 0 0 0 0 0 0 1.2500 0.8700 0.0000 C 0 0 0 0 0 0 0.2500 0.8700 0.0000 C 0 0 0 0 0 0 -0.2500 0.0000 0.0000 O 0 0 0 0 0 0 -1.2500 0.0000 0.0000 C 0 0 0 0 0 0 -1.7500 -0.8700 0.0000 C 0 0 0 0 0 0 -2.7500 -0.8700 0.0000 C 0 0 0 0 0 0 -3.2500 0.0000 0.0000 C 0 0 0 0 0 0 -2.7500 0.8700 0.0000 C 0 0 0 0 0 0 -1.7500 0.8700 0.0000 C 0 0 0 0 0 0 1.7500 1.7300 0.0000 C 0 0 0 0 0 0 2.7500 1.7300 0.0000 C 0 0 0 0 0 0 3.2500 0.8700 0.0000 C 0 0 0 0 0 0 2.7500 0.0000 0.0000 C 0 0 0 0 0 0 1.7500 -1.7300 0.0000 O 0 0 0 0 0 0 0.2500 -0.8700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 17 2 0 2 3 2 0 2 15 1 0 3 4 1 0 3 12 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (8847) ST088611 > (8847) C14H12O3 > (8847) 228.247482299805 > (8847) > (8847) 111 > (8847) G > (8847) 7 > (8847) MyriaScreenII > (8847) http://myriascreen.com/ > (8847) C(c1c(COc2ccccc2)cccc1)(=O)O > (8847) 2-(phenoxymethyl)benzoic acid > (8847) 3 > (8847) 4 > (8847) 4 > (8847) -4.15342569351196 > (8847) 4.29227828979492 > (8847) 3 > (8847) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 N 0 0 0 0 0 0 -2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 0.4400 -1.7500 0.0000 O 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 O 0 0 0 0 0 0 2.1600 0.2500 0.0000 O 0 0 0 0 0 0 3.0300 -0.2400 0.0000 C 0 0 0 0 0 0 3.8900 0.2600 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2400 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 1.7500 0.0000 O 0 0 0 0 0 0 -3.8900 1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 17 1 0 2 3 1 0 3 4 2 0 3 15 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 14 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 14 15 2 0 M END > (8848) ST088625 > (8848) C12H15NO4 > (8848) 237.255447387695 > (8848) > (8848) 111 > (8848) H > (8848) 7 > (8848) MyriaScreenII > (8848) http://myriascreen.com/ > (8848) C(Nc1ccc(OCC(=O)OCC)cc1)(=O)C > (8848) ethyl 2-[4-(acetylamino)phenoxy]acetate > (8848) 5 > (8848) 4 > (8848) 4 > (8848) -3.4461817741394 > (8848) 1.63752996921539 > (8848) 4 > (8848) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 0.3900 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4800 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4800 -2.0000 0.0000 C 0 0 0 0 0 0 0.3800 -2.5000 0.0000 O 0 0 0 0 0 0 -1.3400 -2.5000 0.0000 C 0 0 0 0 0 0 -2.2200 -2.0000 0.0000 C 0 0 0 0 0 0 -2.2200 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3500 -0.5000 0.0000 C 0 0 0 0 0 0 0.3900 0.5000 0.0000 N 0 0 0 0 0 0 1.2500 1.0100 0.0000 C 0 0 0 0 0 0 1.2400 2.0000 0.0000 C 0 0 0 0 0 0 2.1000 2.5100 0.0000 C 0 0 0 0 0 0 0.3700 2.4900 0.0000 C 0 0 0 0 0 0 2.2100 1.7500 0.0000 C 0 0 0 0 0 0 2.1200 0.5100 0.0000 C 0 0 0 0 0 0 1.2600 -0.9900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 16 2 0 2 3 2 0 2 8 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 13 1 0 11 14 1 0 M END > (8849) ST088635 > (8849) C13H19NO2 > (8849) 221.299392700195 > (8849) > (8849) 111 > (8849) A > (8849) 8 > (8849) MyriaScreenII > (8849) http://myriascreen.com/ > (8849) C(c1c(O)cccc1)(NC(C(C)(C)C)C)=O > (8849) (2-hydroxyphenyl)-N-(1,2,2-trimethylpropyl)carboxamide > (8849) 3 > (8849) 4 > (8849) 3 > (8849) -4.0139946937561 > (8849) 3.86264586448669 > (8849) 2 > (8849) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -0.4200 -0.7600 0.0000 C 0 0 0 0 0 0 -1.2900 -1.2600 0.0000 C 0 0 0 0 0 0 -2.1600 -0.7600 0.0000 C 0 0 0 0 0 0 -2.1600 0.2400 0.0000 O 0 0 0 0 0 0 -3.0200 -1.2600 0.0000 C 0 0 0 0 0 0 -3.0200 -2.2700 0.0000 C 0 0 0 0 0 0 -2.1500 -2.7700 0.0000 C 0 0 0 0 0 0 -1.2800 -2.2700 0.0000 C 0 0 0 0 0 0 -0.4200 0.2400 0.0000 N 0 0 0 0 0 0 0.4400 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 0.2600 0.0000 C 0 0 0 0 0 0 2.1600 0.7700 0.0000 C 0 0 0 0 0 0 2.1500 1.7700 0.0000 N 0 0 0 0 0 0 1.2800 2.2600 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 0.4100 2.7600 0.0000 C 0 0 0 0 0 0 2.1400 2.7700 0.0000 C 0 0 0 0 0 0 2.1500 -0.2300 0.0000 C 0 0 0 0 0 0 3.0200 1.2800 0.0000 C 0 0 0 0 0 0 0.4500 -1.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 20 2 0 2 3 2 0 2 8 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 12 18 1 0 12 19 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 M END > (8850) ST088636 > (8850) C16H24N2O2 > (8850) 276.378845214844 > (8850) > (8850) 111 > (8850) B > (8850) 8 > (8850) MyriaScreenII > (8850) http://myriascreen.com/ > (8850) C(c1c(O)cccc1)(NC1CC(NC(C1)(C)C)(C)C)=O > (8850) (2-hydroxyphenyl)-N-(2,2,6,6-tetramethyl(4-piperidyl))carboxamide > (8850) 4 > (8850) 4 > (8850) 3 > (8850) -4.07842969894409 > (8850) 3.41799378395081 > (8850) 2 > (8850) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7600 0.0000 C 0 0 0 0 0 0 -0.8600 -2.2600 0.0000 C 0 0 0 0 0 0 0.0000 -1.7600 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 N 0 0 0 0 0 0 0.8600 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2600 0.0000 C 0 0 0 0 0 0 2.5900 0.7600 0.0000 C 0 0 0 0 0 0 1.7200 2.2600 0.0000 C 0 0 0 0 0 0 1.9900 0.2900 0.0000 C 0 0 0 0 0 0 -1.7400 1.2500 0.0000 O 0 0 0 0 0 0 -2.5900 -0.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 14 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 M END > (8851) ST088641 > (8851) C12H17NO2 > (8851) 207.272521972656 > (8851) > (8851) 111 > (8851) C > (8851) 8 > (8851) MyriaScreenII > (8851) http://myriascreen.com/ > (8851) c1(O)c(C(NCC(C)(C)C)=O)cccc1 > (8851) N-(2,2-dimethylpropyl)(2-hydroxyphenyl)carboxamide > (8851) 3 > (8851) 4 > (8851) 3 > (8851) -3.81796908378601 > (8851) 3.43292450904846 > (8851) 2 > (8851) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 2.1600 0.0100 0.0000 C 0 0 0 0 0 0 1.2900 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 O 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 O 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 8 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 M END > (8852) ST088650 > (8852) C10H12O2 > (8852) 164.204086303711 > (8852) > (8852) 111 > (8852) D > (8852) 8 > (8852) MyriaScreenII > (8852) http://myriascreen.com/ > (8852) c1(ccc(cc1)O)C(=O)CCC > (8852) 1-(4-hydroxyphenyl)butan-1-one > (8852) 2 > (8852) 4 > (8852) 3 > (8852) -3.29979658126831 > (8852) 2.37819862365723 > (8852) 2 > (8852) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -3.4600 2.0000 0.0000 C 0 0 0 0 0 0 -3.4600 0.9900 0.0000 C 0 0 0 0 0 0 -2.6000 0.4900 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 2.5000 0.0000 C 0 0 0 0 0 0 -0.8600 0.4900 0.0000 C 0 0 0 0 0 0 -0.8600 -0.5100 0.0000 C 0 0 0 0 0 0 0.0100 -1.0000 0.0000 C 0 0 0 0 0 0 0.0200 -2.0100 0.0000 O 0 0 0 0 0 0 0.8800 -0.5100 0.0000 N 0 0 0 0 0 0 1.7500 -1.0000 0.0000 C 0 0 0 0 0 0 1.7500 -2.0000 0.0000 C 0 0 0 0 0 0 2.6100 -2.5000 0.0000 N 0 0 0 0 0 0 3.4700 -2.0000 0.0000 C 0 0 0 0 0 0 3.4700 -1.0000 0.0000 C 0 0 0 0 0 0 2.6100 -0.5000 0.0000 C 0 0 0 0 0 0 4.3300 -0.4900 0.0000 C 0 0 0 0 0 0 5.2000 -1.0000 0.0000 C 0 0 0 0 0 0 5.2000 -2.0000 0.0000 C 0 0 0 0 0 0 4.3300 -2.4900 0.0000 C 0 0 0 0 0 0 -4.3300 2.4900 0.0000 O 0 0 0 0 0 0 -5.2000 2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 21 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 1 0 M END > (8853) ST088652 > (8853) C19H18N2O2 > (8853) 306.364196777344 > (8853) > (8853) 111 > (8853) E > (8853) 8 > (8853) MyriaScreenII > (8853) http://myriascreen.com/ > (8853) c1(ccc(cc1)CCC(=O)Nc1cnc2c(c1)cccc2)OC > (8853) 3-(4-methoxyphenyl)-N-(3-quinolyl)propanamide > (8853) 4 > (8853) 4 > (8853) 2 > (8853) -4.5968861579895 > (8853) 3.91118216514587 > (8853) 2 > (8853) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.5300 1.8000 0.0000 C 0 0 0 0 0 0 -2.5300 0.8000 0.0000 C 0 0 0 0 0 0 -1.6600 0.3000 0.0000 N 0 0 0 0 0 0 -0.7900 0.8000 0.0000 C 0 0 0 0 0 0 -0.8000 1.8000 0.0000 C 0 0 0 0 0 0 -1.6600 2.3000 0.0000 C 0 0 0 0 0 0 0.0700 2.3100 0.0000 C 0 0 0 0 0 0 0.9400 1.8100 0.0000 O 0 0 0 0 0 0 0.0600 3.3100 0.0000 O 0 0 0 0 0 0 0.0700 0.3000 0.0000 S 0 0 0 0 0 0 0.0700 -0.7000 0.0000 C 0 0 0 0 0 0 0.9400 -1.2000 0.0000 C 0 0 0 0 0 0 1.0500 -2.1900 0.0000 O 0 0 0 0 0 0 2.0300 -2.3900 0.0000 C 0 0 0 0 0 0 2.5300 -1.5300 0.0000 O 0 0 0 0 0 0 1.8600 -0.7900 0.0000 C 0 0 0 0 0 0 2.0600 0.1900 0.0000 C 0 0 0 0 0 0 2.4400 -3.3100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 1 0 M END > (8854) ST088658 > (8854) C11H9NO5S > (8854) 267.26220703125 > (8854) > (8854) 111 > (8854) F > (8854) 8 > (8854) MyriaScreenII > (8854) http://myriascreen.com/ > (8854) c1cc(C(O)=O)c(SCc2oc(oc2C)=O)nc1 > (8854) 2-[(5-methyl-2-oxo-1,3-dioxolen-4-yl)methylthio]pyridine-3-carboxylic acid > (8854) 6 > (8854) 4 > (8854) 5 > (8854) -3.41583037376404 > (8854) 1.8122661113739 > (8854) 5 > (8854) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -2.1300 -1.3600 0.0000 C 0 0 0 0 0 0 -2.1300 -2.3600 0.0000 C 0 0 0 0 0 0 -1.2700 -2.8600 0.0000 C 0 0 0 0 0 0 -0.4000 -2.3700 0.0000 C 0 0 0 0 0 0 -0.4100 -1.3600 0.0000 C 0 0 0 0 0 0 -1.2700 -0.8600 0.0000 C 0 0 0 0 0 0 0.5400 -1.0500 0.0000 C 0 0 0 0 0 0 1.1300 -1.8600 0.0000 C 0 0 0 0 0 0 0.5500 -2.6700 0.0000 S 0 0 0 0 0 0 2.1300 -1.8500 0.0000 N 0 0 0 0 0 0 0.8500 -0.1000 0.0000 C 0 0 0 0 0 0 1.8200 0.1200 0.0000 O 0 0 0 0 0 0 0.1700 0.6400 0.0000 C 0 0 0 0 0 0 0.4800 1.5900 0.0000 C 0 0 0 0 0 0 -0.2000 2.3300 0.0000 C 0 0 0 0 0 0 -1.1700 2.1200 0.0000 C 0 0 0 0 0 0 -1.4800 1.1600 0.0000 C 0 0 0 0 0 0 -0.8000 0.4300 0.0000 C 0 0 0 0 0 0 -1.8500 2.8600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 8 10 1 0 11 12 2 0 11 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (8855) ST088660 > (8855) C16H17NOS > (8855) 271.383117675781 > (8855) > (8855) 111 > (8855) G > (8855) 8 > (8855) MyriaScreenII > (8855) http://myriascreen.com/ > (8855) C1CCc2c(c(C(=O)c3ccc(cc3)C)c(s2)N)C1 > (8855) 2-amino(4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl) 4-methylphenyl ketone > (8855) 2 > (8855) 4 > (8855) 1 > (8855) -4.61027050018311 > (8855) 4.77370166778564 > (8855) 1 > (8855) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -4.3300 -0.2200 0.0000 C 0 0 0 0 0 0 -4.3300 -1.2200 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7200 0.0000 C 0 0 0 0 0 0 -2.5900 -1.2200 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2100 0.0000 C 0 0 0 0 0 0 -3.4600 0.2800 0.0000 C 0 0 0 0 0 0 -1.7300 0.2900 0.0000 S 0 0 0 0 0 0 -2.2400 1.1600 0.0000 O 0 0 0 0 0 0 -1.2400 -0.5700 0.0000 O 0 0 0 0 0 0 -0.8600 0.7800 0.0000 N 0 0 0 0 0 0 0.0000 0.2700 0.0000 C 0 0 0 0 0 0 0.8700 0.7600 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.7400 0.0000 C 0 0 0 0 0 0 3.4600 0.2300 0.0000 C 0 0 0 0 0 0 4.3300 0.7200 0.0000 C 0 0 0 0 0 0 5.1900 0.2100 0.0000 O 0 0 0 0 0 0 4.3400 1.7200 0.0000 O 0 0 0 0 0 0 -5.1900 -1.7200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 M END > (8856) ST088681 > (8856) C13H19NO4S > (8856) 285.364196777344 > (8856) > (8856) 111 > (8856) H > (8856) 8 > (8856) MyriaScreenII > (8856) http://myriascreen.com/ > (8856) c1cc(ccc1C)S(NCCCCCC(O)=O)(=O)=O > (8856) 6-{[(4-methylphenyl)sulfonyl]amino}hexanoic acid > (8856) 5 > (8856) 4 > (8856) 7 > (8856) -3.9927830696106 > (8856) 3.08708262443542 > (8856) 4 > (8856) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.5000 0.0000 N 0 0 0 0 0 0 -0.8600 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 O 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 C 0 0 0 0 0 0 -0.8600 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.4900 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 3 0 M END > (8857) ST088723 > (8857) C10H6N2O > (8857) 170.170516967773 > (8857) > (8857) 111 > (8857) A > (8857) 9 > (8857) MyriaScreenII > (8857) http://myriascreen.com/ > (8857) n1c2c(O)cccc2ccc1C#N > (8857) 8-hydroxyquinoline-2-carbonitrile > (8857) 3 > (8857) 4 > (8857) 1 > (8857) -3.03429007530212 > (8857) 1.33135533332825 > (8857) 1 > (8857) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.1700 -0.0600 0.0000 C 0 0 0 0 0 0 -0.6700 0.7900 0.0000 C 0 0 0 0 0 0 -1.1600 1.6800 0.0000 C 0 0 0 0 0 0 -2.1700 1.6900 0.0000 C 0 0 0 0 0 0 -2.6700 0.8100 0.0000 C 0 0 0 0 0 0 -2.1800 -0.0500 0.0000 C 0 0 0 0 0 0 -2.7100 -0.9000 0.0000 O 0 0 0 0 0 0 -3.7000 -0.8700 0.0000 C 0 0 0 0 0 0 -0.6700 2.5400 0.0000 O 0 0 0 0 0 0 -1.1700 3.4000 0.0000 C 0 0 0 0 0 0 -0.6600 -0.9300 0.0000 N 0 0 0 0 0 0 0.3400 -0.9300 0.0000 C 0 0 0 0 0 0 0.8200 -1.8000 0.0000 C 0 0 0 0 0 0 0.4100 -2.6900 0.0000 C 0 0 0 0 0 0 1.0600 -3.4000 0.0000 S 0 0 0 0 0 0 2.0000 -2.9300 0.0000 C 0 0 0 0 0 0 2.9400 -3.2900 0.0000 C 0 0 0 0 0 0 3.7000 -2.6300 0.0000 C 0 0 0 0 0 0 3.5200 -1.6500 0.0000 C 0 0 0 0 0 0 2.5800 -1.3200 0.0000 C 0 0 0 0 0 0 1.8200 -1.9500 0.0000 C 0 0 0 0 0 0 0.8500 -0.0600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 22 2 0 13 14 2 0 13 21 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (8858) ST088801 > (8858) C17H15NO3S > (8858) 313.377044677734 > (8858) FREE > (8858) 111 > (8858) B > (8858) 9 > (8858) MyriaScreenII > (8858) http://myriascreen.com/ > (8858) c1(cc(ccc1OC)OC)NC(c1csc2c1cccc2)=O > (8858) benzo[b]thiophen-3-yl-N-(2,5-dimethoxyphenyl)carboxamide > (8858) 4 > (8858) 4 > (8858) 3 > (8858) -4.45870208740234 > (8858) 3.68064498901367 > (8858) 3 > (8858) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -3.2300 -0.6500 0.0000 C 0 0 0 0 0 0 -2.3600 -1.1500 0.0000 C 0 0 0 0 0 0 -1.4900 -0.6500 0.0000 C 0 0 0 0 0 0 -0.6100 -1.1500 0.0000 C 0 0 0 0 0 0 -0.5000 -2.1600 0.0000 C 0 0 0 0 0 0 0.4900 -2.3400 0.0000 C 0 0 0 0 0 0 0.9700 -1.4800 0.0000 C 0 0 0 0 0 0 1.9600 -1.3700 0.0000 C 0 0 0 0 0 0 2.3600 -0.4600 0.0000 C 0 0 0 0 0 0 3.3500 -0.2400 0.0000 C 0 0 0 0 0 0 4.1000 -0.8900 0.0000 O 0 0 0 0 0 0 3.4200 0.7600 0.0000 N 0 0 0 0 0 0 2.5200 1.1400 0.0000 C 0 0 0 0 0 0 2.2900 2.1200 0.0000 O 0 0 0 0 0 0 1.8700 0.3900 0.0000 S 0 0 0 0 0 0 0.2900 -0.7500 0.0000 O 0 0 0 0 0 0 -1.4900 0.3700 0.0000 C 0 0 0 0 0 0 -2.3600 0.8800 0.0000 C 0 0 0 0 0 0 -3.2300 0.3700 0.0000 C 0 0 0 0 0 0 -4.1000 0.8600 0.0000 O 0 0 0 0 0 0 -2.3600 1.8700 0.0000 C 0 0 0 0 0 0 -3.2200 2.3400 0.0000 O 0 0 0 0 0 0 -1.5000 2.3400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 19 1 0 2 3 1 0 3 4 1 0 3 17 2 0 4 5 2 0 4 16 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 16 1 0 8 9 2 0 9 10 1 0 9 15 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 21 22 2 0 21 23 1 0 M END > (8859) ST088805 > (8859) C15H9NO6S > (8859) 331.305603027344 > (8859) FREE > (8859) 111 > (8859) C > (8859) 9 > (8859) MyriaScreenII > (8859) http://myriascreen.com/ > (8859) c1c(O)c(cc(c2oc(/C=C3\C(NC(S3)=O)=O)cc2)c1)C(=O)O > (8859) 5-{5-[(2,4-dioxo(1,3-thiazolidin-5-ylidene))methyl](2-furyl)}-2-hydroxybenzoic acid > (8859) 7 > (8859) 4 > (8859) 5 > (8859) -3.55839586257935 > (8859) 1.86603260040283 > (8859) 6 > (8859) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.5100 0.8700 0.0000 C 0 0 0 0 0 0 0.5100 0.8700 0.0000 C 0 0 0 0 0 0 1.0000 1.7300 0.0000 C 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 1.9900 0.0000 0.0000 C 0 0 0 0 0 0 2.5000 -0.8600 0.0000 C 0 0 0 0 0 0 3.5300 -0.8600 0.0000 C 0 0 0 0 0 0 4.0100 0.0200 0.0000 C 0 0 0 0 0 0 3.5100 0.8800 0.0000 C 0 0 0 0 0 0 2.5000 0.8700 0.0000 C 0 0 0 0 0 0 -0.9900 1.7300 0.0000 O 0 0 0 0 0 0 -0.9900 0.0000 0.0000 N 0 0 0 0 0 0 -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 -2.4900 -0.8600 0.0000 C 0 0 0 0 0 0 -3.5000 -0.8600 0.0000 C 0 0 0 0 0 0 -3.9900 0.0000 0.0000 C 0 0 0 0 0 0 -3.5000 0.8700 0.0000 C 0 0 0 0 0 0 -2.4900 0.8700 0.0000 C 0 0 0 0 0 0 -1.9700 1.7200 0.0000 O 0 0 0 0 0 0 -2.4500 2.5900 0.0000 C 0 0 0 0 0 0 -4.0100 -1.7300 0.0000 O 0 0 0 0 0 0 -3.5100 -2.5900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 21 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 21 22 1 0 M END > (8860) ST088811 > (8860) C17H19NO4 > (8860) 301.342193603516 > (8860) FREE > (8860) 111 > (8860) D > (8860) 9 > (8860) MyriaScreenII > (8860) http://myriascreen.com/ > (8860) C(Nc1cc(OC)ccc1OC)(C(Oc1ccccc1)C)=O > (8860) N-(2,5-dimethoxyphenyl)-2-phenoxypropanamide > (8860) 5 > (8860) 4 > (8860) 4 > (8860) -4.34522533416748 > (8860) 3.58894729614258 > (8860) 4 > (8860) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -2.0700 0.2700 0.0000 C 0 0 0 0 0 0 -1.9900 -0.7100 0.0000 C 0 0 0 0 0 0 -1.0000 -0.9200 0.0000 N 0 0 0 0 0 0 -0.5200 -0.0900 0.0000 C 0 0 0 0 0 0 -1.1400 0.6700 0.0000 S 0 0 0 0 0 0 0.4700 -0.0200 0.0000 N 0 0 0 0 0 0 1.1300 -0.7800 0.0000 C 0 0 0 0 0 0 2.0700 -0.3800 0.0000 C 0 0 0 0 0 0 2.0000 0.5800 0.0000 C 0 0 0 0 0 0 1.0000 0.8200 0.0000 C 0 0 0 0 0 0 0.6300 1.7700 0.0000 O 0 0 0 0 0 0 0.8900 -1.7700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 M END > (8861) ST088813 > (8861) C7H4N2O2S > (8861) 180.187042236328 > (8861) FREE > (8861) 111 > (8861) E > (8861) 9 > (8861) MyriaScreenII > (8861) http://myriascreen.com/ > (8861) c1sc(N2C(C=CC2=O)=O)nc1 > (8861) 1-(1,3-thiazol-2-yl)azoline-2,5-dione > (8861) 4 > (8861) 4 > (8861) 0 > (8861) -2.10602331161499 > (8861) -2.12675786018372 > (8861) 2 > (8861) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.3800 -0.3300 0.0000 C 0 0 0 0 0 0 0.8700 -1.2000 0.0000 C 0 0 0 0 0 0 1.8700 -1.2000 0.0000 N 0 0 0 0 0 0 2.3700 -0.3300 0.0000 C 0 0 0 0 0 0 1.8800 0.5300 0.0000 N 0 0 0 0 0 0 0.8700 0.5300 0.0000 C 0 0 0 0 0 0 0.3700 1.4000 0.0000 O 0 0 0 0 0 0 2.3900 1.4000 0.0000 C 0 0 0 0 0 0 3.3700 -0.3200 0.0000 O 0 0 0 0 0 0 2.3600 -2.0800 0.0000 C 0 0 0 0 0 0 0.3600 -2.0700 0.0000 O 0 0 0 0 0 0 -0.6200 -0.3200 0.0000 C 0 0 0 0 0 0 -1.1100 0.5500 0.0000 C 0 0 0 0 0 0 -2.1200 0.5600 0.0000 C 0 0 0 0 0 0 -2.4200 1.5000 0.0000 N 0 0 0 0 0 0 -1.6200 2.0800 0.0000 N 0 0 0 0 0 0 -0.8100 1.5000 0.0000 C 0 0 0 0 0 0 -3.3700 1.8200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 12 2 0 2 3 1 0 2 11 2 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (8862) ST088827 > (8862) C11H12N4O3 > (8862) 248.241439819336 > (8862) FREE > (8862) 111 > (8862) F > (8862) 9 > (8862) MyriaScreenII > (8862) http://myriascreen.com/ > (8862) C1(/C(N(C)C(N(C1=O)C)=O)=O)=C\c1cn(C)nc1 > (8862) 1,3-dimethyl-5-[(1-methylpyrazol-4-yl)methylene]-1,3-dihydropyrimidine-2,4,6-t rione > (8862) 7 > (8862) 4 > (8862) 1 > (8862) -2.82897806167603 > (8862) -0.950180888175964 > (8862) 3 > (8862) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.5000 -0.0100 0.0000 C 0 0 0 0 0 0 -2.0000 0.8700 0.0000 C 0 0 0 0 0 0 -2.5100 1.7700 0.0000 N 0 0 0 0 0 0 -0.9900 0.8800 0.0000 N 0 0 0 0 0 0 -0.5100 0.0100 0.0000 C 0 0 0 0 0 0 0.4900 0.0100 0.0000 C 0 0 0 0 0 0 1.0300 0.8700 0.0000 N 0 0 0 0 0 0 0.4900 1.7400 0.0000 C 0 0 0 0 0 0 -0.5100 1.7200 0.0000 C 0 0 0 0 0 0 2.0200 0.8700 0.0000 C 0 0 0 0 0 0 2.5300 1.7200 0.0000 C 0 0 0 0 0 0 3.5200 1.7100 0.0000 C 0 0 0 0 0 0 4.0100 0.8500 0.0000 C 0 0 0 0 0 0 3.5000 0.0100 0.0000 C 0 0 0 0 0 0 2.5100 0.0000 0.0000 C 0 0 0 0 0 0 -3.5000 -0.0300 0.0000 C 0 0 0 0 0 0 -4.0100 0.8400 0.0000 C 0 0 0 0 0 0 -3.9800 -0.9100 0.0000 O 0 0 0 0 0 0 -1.9900 -0.8800 0.0000 C 0 0 0 0 0 0 -2.4800 -1.7700 0.0000 C 0 0 0 0 0 0 -0.9900 -0.8800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 16 1 0 1 19 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 16 18 2 0 19 20 1 0 19 21 2 0 M END > (8863) ST088830 > (8863) C16H21N3O2 > (8863) 287.361755371094 > (8863) FREE > (8863) 111 > (8863) G > (8863) 9 > (8863) MyriaScreenII > (8863) http://myriascreen.com/ > (8863) C(=C( 1CCN(CC1)c1ccccc1)N)(/C(=O)C)C(=O)C > (8863) 3-[amino(4-phenylpiperazinyl)methylene]pentane-2,4-dione > (8863) 5 > (8863) 4 > (8863) 2 > (8863) -3.47106385231018 > (8863) 0.486224502325058 > (8863) 2 > (8863) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 3.1000 0.0800 0.0000 C 0 0 0 0 0 0 2.1900 -0.2800 0.0000 C 0 0 0 0 0 0 1.4500 0.3400 0.0000 N 0 0 0 0 0 0 0.5300 -0.0100 0.0000 C 0 0 0 0 0 0 -0.3300 0.5100 0.0000 N 0 0 0 0 0 0 -1.0700 -0.1000 0.0000 C 0 0 0 0 0 0 -0.7500 -1.0500 0.0000 C 0 0 0 0 0 0 0.3000 -0.9700 0.0000 S 0 0 0 0 0 0 -1.3100 -1.8700 0.0000 C 0 0 0 0 0 0 -2.0100 0.2200 0.0000 C 0 0 0 0 0 0 -2.7400 -0.4700 0.0000 C 0 0 0 0 0 0 -3.7300 -0.1600 0.0000 C 0 0 0 0 0 0 -3.9900 0.8000 0.0000 C 0 0 0 0 0 0 -3.2300 1.5000 0.0000 C 0 0 0 0 0 0 -2.2400 1.2300 0.0000 C 0 0 0 0 0 0 -4.9400 1.0300 0.0000 C 0 0 0 0 0 0 2.0200 -1.2600 0.0000 O 0 0 0 0 0 0 3.9100 -0.4900 0.0000 C 0 0 0 0 0 0 4.7100 0.1100 0.0000 N 0 0 0 0 0 0 4.3900 1.0700 0.0000 N 0 0 0 0 0 0 3.3700 1.0300 0.0000 C 0 0 0 0 0 0 4.9400 1.8700 0.0000 C 0 0 0 0 0 0 3.9100 -1.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 21 2 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 7 9 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 1 0 20 22 1 0 M END > (8864) ST088848 > (8864) C17H18N4OS > (8864) 326.422271728516 > (8864) FREE > (8864) 111 > (8864) H > (8864) 9 > (8864) MyriaScreenII > (8864) http://myriascreen.com/ > (8864) c1(C(Nc2nc(c3ccc(cc3)C)c(s2)C)=O)c(nn(c1)C)C > (8864) (1,3-dimethylpyrazol-4-yl)-N-[5-methyl-4-(4-methylphenyl)(1,3-thiazol-2-yl)]ca rboxamide > (8864) 5 > (8864) 4 > (8864) 1 > (8864) -4.58916759490967 > (8864) 3.73750138282776 > (8864) 1 > (8864) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 4.1900 -0.8500 0.0000 C 0 0 0 0 0 0 5.0800 -1.3500 0.0000 N 0 0 0 0 0 0 5.8100 -0.6900 0.0000 O 0 0 0 0 0 0 5.3900 0.2300 0.0000 C 0 0 0 0 0 0 4.4100 0.1100 0.0000 C 0 0 0 0 0 0 5.8800 1.1400 0.0000 C 0 0 0 0 0 0 3.2600 -1.1800 0.0000 N 0 0 0 0 0 0 2.5100 -0.5300 0.0000 C 0 0 0 0 0 0 1.5600 -0.8800 0.0000 C 0 0 0 0 0 0 0.8000 -0.2300 0.0000 C 0 0 0 0 0 0 -0.1200 -0.5700 0.0000 C 0 0 0 0 0 0 -0.9100 0.0600 0.0000 C 0 0 0 0 0 0 -1.8300 -0.3100 0.0000 O 0 0 0 0 0 0 -2.6200 0.2900 0.0000 C 0 0 0 0 0 0 -2.4400 1.2800 0.0000 C 0 0 0 0 0 0 -3.2200 1.9100 0.0000 C 0 0 0 0 0 0 -4.1500 1.5400 0.0000 C 0 0 0 0 0 0 -4.3300 0.5700 0.0000 C 0 0 0 0 0 0 -3.5400 -0.0800 0.0000 C 0 0 0 0 0 0 -4.9300 2.1900 0.0000 O 0 0 0 0 0 0 -5.8800 1.8400 0.0000 C 0 0 0 0 0 0 -0.3000 -1.5600 0.0000 C 0 0 0 0 0 0 0.4500 -2.1900 0.0000 C 0 0 0 0 0 0 1.4100 -1.8200 0.0000 C 0 0 0 0 0 0 2.7000 0.4400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 7 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 1 0 8 25 2 0 9 10 2 0 9 24 1 0 10 11 1 0 11 12 1 0 11 22 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 22 23 1 0 23 24 2 0 M END > (8865) ST088850 > (8865) C19H18N2O4 > (8865) 338.363006591797 > (8865) FREE > (8865) 111 > (8865) A > (8865) 10 > (8865) MyriaScreenII > (8865) http://myriascreen.com/ > (8865) c1(noc(c1)C)NC(c1cc(COc2ccc(cc2)OC)ccc1)=O > (8865) {3-[(4-methoxyphenoxy)methyl]phenyl}-N-(5-methylisoxazol-3-yl)carboxamide > (8865) 6 > (8865) 4 > (8865) 3 > (8865) -4.68612813949585 > (8865) 4.1294960975647 > (8865) 4 > (8865) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.3400 -0.2700 0.0000 C 0 0 0 0 0 0 -0.3900 0.0200 0.0000 C 0 0 0 0 0 0 0.3400 -0.6500 0.0000 C 0 0 0 0 0 0 1.3000 -0.3700 0.0000 C 0 0 0 0 0 0 2.0900 -0.9700 0.0000 C 0 0 0 0 0 0 2.9200 -0.4000 0.0000 N 0 0 0 0 0 0 2.6300 0.5500 0.0000 N 0 0 0 0 0 0 1.6300 0.5700 0.0000 C 0 0 0 0 0 0 3.8700 -0.7400 0.0000 C 0 0 0 0 0 0 4.6300 -0.1000 0.0000 C 0 0 0 0 0 0 2.0700 -1.9800 0.0000 C 0 0 0 0 0 0 -0.1700 1.0000 0.0000 C 0 0 0 0 0 0 0.0700 1.9800 0.0000 N 0 0 0 0 0 0 -2.1400 0.3300 0.0000 N 0 0 0 0 0 0 -2.9700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.6800 -1.1900 0.0000 C 0 0 0 0 0 0 -1.6800 -1.2100 0.0000 N 0 0 0 0 0 0 -3.3600 -1.9200 0.0000 C 0 0 0 0 0 0 -4.3400 -1.7000 0.0000 C 0 0 0 0 0 0 -4.6300 -0.7400 0.0000 C 0 0 0 0 0 0 -3.9500 -0.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 17 1 0 2 3 2 0 2 12 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 11 1 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 12 13 3 0 14 15 1 0 15 16 1 0 15 21 2 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (8866) ST088852 > (8866) C16H15N5 > (8866) 277.328796386719 > (8866) FREE > (8866) 111 > (8866) B > (8866) 10 > (8866) MyriaScreenII > (8866) http://myriascreen.com/ > (8866) c1(/C(=C\c2c(n(CC)nc2)C)C#N)nc2ccccc2[nH]1 > (8866) (2E)-2-benzimidazol-2-yl-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile > (8866) 5 > (8866) 4 > (8866) 2 > (8866) -4.42410755157471 > (8866) 3.80384421348572 > (8866) 0 > (8866) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.3800 0.6700 0.0000 N 0 0 0 0 0 0 1.4400 -0.3200 0.0000 C 0 0 0 0 0 0 2.2900 -0.8300 0.0000 C 0 0 0 0 0 0 2.0300 -1.7900 0.0000 N 0 0 0 0 0 0 1.0700 -1.8700 0.0000 N 0 0 0 0 0 0 0.6600 -0.9500 0.0000 C 0 0 0 0 0 0 0.4700 -2.6500 0.0000 C 0 0 0 0 0 0 3.2100 -0.4700 0.0000 C 0 0 0 0 0 0 0.5400 1.1800 0.0000 C 0 0 0 0 0 0 0.7800 2.1600 0.0000 N 0 0 0 0 0 0 1.8000 2.2500 0.0000 N 0 0 0 0 0 0 2.1600 1.3000 0.0000 C 0 0 0 0 0 0 3.1300 1.0800 0.0000 S 0 0 0 0 0 0 -0.3600 0.7800 0.0000 C 0 0 0 0 0 0 -1.1800 1.3700 0.0000 C 0 0 0 0 0 0 -2.1200 0.9500 0.0000 C 0 0 0 0 0 0 -2.2100 -0.0400 0.0000 C 0 0 0 0 0 0 -1.4000 -0.6300 0.0000 C 0 0 0 0 0 0 -0.4600 -0.2200 0.0000 C 0 0 0 0 0 0 -3.1300 -0.4400 0.0000 O 0 0 0 0 0 0 -2.9300 1.5400 0.0000 O 0 0 0 0 0 0 -2.8300 2.5300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 12 1 0 2 3 1 0 2 6 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 1 0 5 7 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 20 1 0 18 19 2 0 21 22 1 0 M END > (8867) ST088862 > (8867) C14H15N5O2S > (8867) 317.371612548828 > (8867) FREE > (8867) 111 > (8867) C > (8867) 10 > (8867) MyriaScreenII > (8867) http://myriascreen.com/ > (8867) n1(c2c(nn(c2)C)C)c(nnc1S)c1cc(OC)c(cc1)O > (8867) 4-[4-(1,3-dimethylpyrazol-4-yl)-5-sulfanyl(1,2,4-triazol-3-yl)]-2-methoxypheno l > (8867) 7 > (8867) 4 > (8867) 4 > (8867) -3.94945621490479 > (8867) 2.15613651275635 > (8867) 2 > (8867) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.9100 -0.3500 0.0000 C 0 0 0 0 0 0 -3.7400 0.2100 0.0000 C 0 0 0 0 0 0 -3.7100 1.2100 0.0000 O 0 0 0 0 0 0 -4.6400 -0.2500 0.0000 O 0 0 0 0 0 0 -2.9100 -1.3600 0.0000 C 0 0 0 0 0 0 -1.9700 -1.6600 0.0000 S 0 0 0 0 0 0 -1.3900 -0.8300 0.0000 C 0 0 0 0 0 0 -0.3900 -0.8300 0.0000 C 0 0 0 0 0 0 0.1200 0.0200 0.0000 C 0 0 0 0 0 0 1.1400 0.0200 0.0000 C 0 0 0 0 0 0 1.6200 -0.8400 0.0000 C 0 0 0 0 0 0 1.1100 -1.7000 0.0000 C 0 0 0 0 0 0 0.1200 -1.7000 0.0000 C 0 0 0 0 0 0 1.6400 0.8600 0.0000 O 0 0 0 0 0 0 2.6400 0.8500 0.0000 C 0 0 0 0 0 0 3.1300 -0.0300 0.0000 C 0 0 0 0 0 0 4.1400 -0.0500 0.0000 C 0 0 0 0 0 0 4.6500 0.8000 0.0000 C 0 0 0 0 0 0 4.1700 1.6800 0.0000 C 0 0 0 0 0 0 3.1600 1.7000 0.0000 C 0 0 0 0 0 0 -1.9700 -0.0400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 1 0 2 4 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 21 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (8868) ST088866 > (8868) C16H15NO3S > (8868) 301.366027832031 > (8868) FREE > (8868) 111 > (8868) D > (8868) 10 > (8868) MyriaScreenII > (8868) http://myriascreen.com/ > (8868) c1ccc(Oc2cc(ccc2)C2NC(C(=O)O)CS2)cc1 > (8868) 2-(3-phenoxyphenyl)-1,3-thiazolidine-4-carboxylic acid > (8868) 4 > (8868) 4 > (8868) 4 > (8868) -4.16265678405762 > (8868) 3.52024483680725 > (8868) 3 > (8868) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.5900 -0.3000 0.0000 C 0 0 0 0 0 0 0.1500 0.3600 0.0000 C 0 0 0 0 0 0 1.1000 0.0600 0.0000 C 0 0 0 0 0 0 1.8600 0.7000 0.0000 C 0 0 0 0 0 0 2.7800 0.3600 0.0000 C 0 0 0 0 0 0 2.9900 -0.5700 0.0000 O 0 0 0 0 0 0 3.4700 1.0500 0.0000 O 0 0 0 0 0 0 1.2800 -0.9400 0.0000 C 0 0 0 0 0 0 -0.3800 -1.3300 0.0000 O 0 0 0 0 0 0 -1.5700 0.0200 0.0000 C 0 0 0 0 0 0 -1.7300 0.9700 0.0000 C 0 0 0 0 0 0 -2.7000 1.3300 0.0000 C 0 0 0 0 0 0 -3.4700 0.6700 0.0000 C 0 0 0 0 0 0 -3.2800 -0.2800 0.0000 C 0 0 0 0 0 0 -2.2900 -0.6400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (8869) ST088868 > (8869) C12H14O3 > (8869) 206.241363525391 > (8869) FREE > (8869) 111 > (8869) E > (8869) 10 > (8869) MyriaScreenII > (8869) http://myriascreen.com/ > (8869) C(CC(CC(=O)O)C)(=O)c1ccccc1 > (8869) 3-methyl-5-oxo-5-phenylpentanoic acid > (8869) 3 > (8869) 4 > (8869) 5 > (8869) -3.5350034236908 > (8869) 2.43548989295959 > (8869) 3 > (8869) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.2600 -0.4400 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4400 0.0000 C 0 0 0 0 0 0 -1.7500 0.4400 0.0000 C 0 0 0 0 0 0 -1.2300 1.3000 0.0000 C 0 0 0 0 0 0 -0.2400 1.3000 0.0000 O 0 0 0 0 0 0 -1.7300 2.1600 0.0000 O 0 0 0 0 0 0 -2.7400 0.4400 0.0000 C 0 0 0 0 0 0 -3.2400 -0.4400 0.0000 C 0 0 0 0 0 0 -2.7400 -1.3000 0.0000 C 0 0 0 0 0 0 -1.7500 -1.3000 0.0000 C 0 0 0 0 0 0 0.2400 0.4400 0.0000 O 0 0 0 0 0 0 0.2400 -1.3000 0.0000 N 0 0 0 0 0 0 1.2300 -1.3000 0.0000 C 0 0 0 0 0 0 1.7300 -0.4400 0.0000 C 0 0 0 0 0 0 2.7400 -0.4400 0.0000 C 0 0 0 0 0 0 3.2400 0.4400 0.0000 C 0 0 0 0 0 0 2.7400 1.3000 0.0000 C 0 0 0 0 0 0 3.2400 2.1600 0.0000 C 0 0 0 0 0 0 1.7300 1.3000 0.0000 C 0 0 0 0 0 0 1.2300 0.4400 0.0000 C 0 0 0 0 0 0 1.7300 -2.1600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 12 13 1 0 13 14 1 0 13 21 1 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 M END > (8870) ST088874 > (8870) C17H23NO3 > (8870) 289.374572753906 > (8870) FREE > (8870) 111 > (8870) F > (8870) 10 > (8870) MyriaScreenII > (8870) http://myriascreen.com/ > (8870) C(NC(c1ccc(cc1)C)C)(C1C(C(=O)O)CCCC1)=O > (8870) 2-{N-[(4-methylphenyl)ethyl]carbamoyl}cyclohexanecarboxylic acid > (8870) 4 > (8870) 4 > (8870) 4 > (8870) -4.63246822357178 > (8870) 5.01221036911011 > (8870) 3 > (8870) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 3.5400 -0.8800 0.0000 C 0 0 0 0 0 0 3.0000 -0.0400 0.0000 C 0 0 0 0 0 0 2.0100 -0.0400 0.0000 C 0 0 0 0 0 0 1.4800 0.8300 0.0000 C 0 0 0 0 0 0 0.4700 0.8300 0.0000 C 0 0 0 0 0 0 -0.0200 -0.0300 0.0000 O 0 0 0 0 0 0 -1.0300 -0.0300 0.0000 C 0 0 0 0 0 0 -1.5200 0.8500 0.0000 C 0 0 0 0 0 0 -2.5500 0.8500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.0300 0.0000 C 0 0 0 0 0 0 -2.5000 -0.9000 0.0000 C 0 0 0 0 0 0 -1.5200 -0.9000 0.0000 C 0 0 0 0 0 0 -4.0300 -0.0300 0.0000 O 0 0 0 0 0 0 -4.5300 -0.8900 0.0000 C 0 0 0 0 0 0 1.9800 1.7000 0.0000 C 0 0 0 0 0 0 3.0000 1.7000 0.0000 C 0 0 0 0 0 0 3.4800 0.8300 0.0000 C 0 0 0 0 0 0 4.5300 -0.8900 0.0000 O 0 0 0 0 0 0 3.0300 -1.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 19 1 0 2 3 1 0 2 17 2 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 15 16 2 0 16 17 1 0 M END > (8871) ST088894 > (8871) C15H14O4 > (8871) 258.273773193359 > (8871) FREE > (8871) 111 > (8871) G > (8871) 10 > (8871) MyriaScreenII > (8871) http://myriascreen.com/ > (8871) C(c1cc(COc2ccc(cc2)OC)ccc1)(=O)O > (8871) 3-[(4-methoxyphenoxy)methyl]benzoic acid > (8871) 4 > (8871) 4 > (8871) 4 > (8871) -4.22525405883789 > (8871) 4.09568691253662 > (8871) 4 > (8871) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.4500 0.6400 0.0000 C 0 0 0 0 0 0 -1.4800 0.4000 0.0000 C 0 0 0 0 0 0 -1.2100 -0.5600 0.0000 C 0 0 0 0 0 0 -1.9100 -1.2800 0.0000 S 0 0 0 0 0 0 -2.8800 -1.0300 0.0000 C 0 0 0 0 0 0 -3.1500 -0.0700 0.0000 N 0 0 0 0 0 0 -3.5800 -1.7400 0.0000 O 0 0 0 0 0 0 -0.2300 -0.8300 0.0000 O 0 0 0 0 0 0 -0.7900 1.1100 0.0000 C 0 0 0 0 0 0 0.1700 0.8700 0.0000 C 0 0 0 0 0 0 0.4400 -0.1000 0.0000 C 0 0 0 0 0 0 1.4200 -0.3300 0.0000 C 0 0 0 0 0 0 1.8800 -1.2200 0.0000 C 0 0 0 0 0 0 2.8600 -1.0500 0.0000 N 0 0 0 0 0 0 3.0100 -0.0700 0.0000 N 0 0 0 0 0 0 2.1200 0.3700 0.0000 C 0 0 0 0 0 0 2.1000 1.3700 0.0000 C 0 0 0 0 0 0 3.5800 -1.7400 0.0000 C 0 0 0 0 0 0 1.3900 -2.0900 0.0000 C 0 0 0 0 0 0 -1.0600 2.0900 0.0000 O 0 0 0 0 0 0 -2.7100 1.6100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 8 2 0 4 5 1 0 5 6 1 0 5 7 2 0 9 10 1 0 9 20 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 13 19 1 0 14 15 1 0 14 18 1 0 15 16 2 0 16 17 1 0 M END > (8872) ST088917 > (8872) C13H13N3O4S > (8872) 307.330047607422 > (8872) FREE > (8872) 111 > (8872) H > (8872) 10 > (8872) MyriaScreenII > (8872) http://myriascreen.com/ > (8872) c1(c(c(=O)sc([nH]1)=O)C(/C=C\c1c(n(C)nc1C)C)=O)O > (8872) 5-[(2E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]-4-hydroxy-3H-1,3-thiazine -2,6-dione > (8872) 7 > (8872) 4 > (8872) 4 > (8872) -3.13338446617126 > (8872) 4.96586933732033E-02 > (8872) 4 > (8872) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 3.2600 1.1100 0.0000 C 0 0 0 0 0 0 3.8300 0.2900 0.0000 N 0 0 0 0 0 0 4.7900 0.5800 0.0000 C 0 0 0 0 0 0 4.8100 1.5800 0.0000 N 0 0 0 0 0 0 3.8600 1.9100 0.0000 N 0 0 0 0 0 0 5.5600 -0.0400 0.0000 N 0 0 0 0 0 0 2.2700 1.2800 0.0000 C 0 0 0 0 0 0 1.9300 2.2200 0.0000 O 0 0 0 0 0 0 1.6400 0.5100 0.0000 N 0 0 0 0 0 0 0.6600 0.6800 0.0000 C 0 0 0 0 0 0 0.0200 -0.0800 0.0000 C 0 0 0 0 0 0 -0.9600 0.0900 0.0000 N 0 0 0 0 0 0 -1.6100 -0.6800 0.0000 C 0 0 0 0 0 0 -2.5900 -0.5200 0.0000 C 0 0 0 0 0 0 -2.9400 0.4200 0.0000 C 0 0 0 0 0 0 -3.9300 0.5800 0.0000 N 0 0 0 0 0 0 -4.5700 -0.1900 0.0000 C 0 0 0 0 0 0 -4.2100 -1.1200 0.0000 S 0 0 0 0 0 0 -3.2200 -1.2900 0.0000 C 0 0 0 0 0 0 -2.8700 -2.2200 0.0000 O 0 0 0 0 0 0 -5.5600 -0.0400 0.0000 O 0 0 0 0 0 0 -2.3100 1.2000 0.0000 O 0 0 0 0 0 0 -1.2500 -1.6300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 7 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 23 1 0 14 15 1 0 14 19 1 0 15 16 1 0 15 22 2 0 16 17 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 M END > (8873) ST088918 > (8873) C11H13N7O4S > (8873) 339.334991455078 > (8873) FREE > (8873) 111 > (8873) A > (8873) 11 > (8873) MyriaScreenII > (8873) http://myriascreen.com/ > (8873) c1([nH]c(N)nn1)C(=O)NCCN\C(=C1/C(NC(=O)SC1=O)=O)C > (8873) (5-amino(4H-1,2,4-triazol-3-yl))-N-(2-{[(2,4,6-trioxo(1,3-thiazaperhydroin-5-y lidene))ethyl]amino}ethyl)carboxamide > (8873) 11 > (8873) 3 > (8873) 4 > (8873) -1.78857576847076 > (8873) -3.85139513015747 > (8873) 4 > (8873) 6 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 2.1000 1.0200 0.0000 C 0 0 0 0 0 0 2.9600 1.5300 0.0000 C 0 0 0 0 0 0 3.8300 2.0400 0.0000 N 0 0 0 0 0 0 1.2200 1.5200 0.0000 C 0 0 0 0 0 0 0.3500 2.0000 0.0000 N 0 0 0 0 0 0 2.1100 0.0200 0.0000 C 0 0 0 0 0 0 1.2500 -0.5100 0.0000 C 0 0 0 0 0 0 1.2500 -1.5000 0.0000 C 0 0 0 0 0 0 0.3900 -2.0100 0.0000 C 0 0 0 0 0 0 -0.4700 -1.5300 0.0000 C 0 0 0 0 0 0 -1.3400 -2.0400 0.0000 O 0 0 0 0 0 0 -2.2200 -1.5500 0.0000 C 0 0 0 0 0 0 -2.4500 -0.5600 0.0000 C 0 0 0 0 0 0 -3.4300 -0.4900 0.0000 C 0 0 0 0 0 0 -3.8300 -1.3900 0.0000 C 0 0 0 0 0 0 -3.0800 -2.0400 0.0000 C 0 0 0 0 0 0 -0.4900 -0.5300 0.0000 C 0 0 0 0 0 0 0.3700 -0.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 4 1 0 1 6 2 0 2 3 3 0 4 5 3 0 6 7 1 0 7 8 2 0 7 18 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 17 1 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 2 0 M END > (8874) ST088924 > (8874) C15H14N2O > (8874) 238.289047241211 > (8874) FREE > (8874) 111 > (8874) B > (8874) 11 > (8874) MyriaScreenII > (8874) http://myriascreen.com/ > (8874) C(/C#N)(C#N)=C\c1ccc(OC2CCCC2)cc1 > (8874) [(4-cyclopentyloxyphenyl)methylene]methane-1,1-dicarbonitrile > (8874) 3 > (8874) 4 > (8874) 1 > (8874) -4.14027404785156 > (8874) 3.45616149902344 > (8874) 1 > (8874) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.3200 0.0000 C 0 0 0 0 0 0 -1.7400 -0.6500 0.0000 S 0 0 0 0 0 0 -0.7800 -0.9900 0.0000 C 0 0 0 0 0 0 -0.1900 -0.1800 0.0000 C 0 0 0 0 0 0 0.8100 -0.1500 0.0000 C 0 0 0 0 0 0 1.3200 -1.0000 0.0000 C 0 0 0 0 0 0 2.3300 -0.9800 0.0000 C 0 0 0 0 0 0 2.8000 -0.1000 0.0000 C 0 0 0 0 0 0 2.2700 0.7500 0.0000 C 0 0 0 0 0 0 1.2800 0.7200 0.0000 C 0 0 0 0 0 0 3.8200 -0.0800 0.0000 O 0 0 0 0 0 0 4.3000 0.7900 0.0000 C 0 0 0 0 0 0 -0.7600 0.6300 0.0000 N 0 0 0 0 0 0 -2.5600 0.8800 0.0000 N 0 0 0 0 0 0 -3.4600 0.4400 0.0000 C 0 0 0 0 0 0 -4.3000 1.0000 0.0000 C 0 0 0 0 0 0 -3.5400 -0.5700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 13 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 14 15 1 0 15 16 1 0 15 17 2 0 M END > (8875) ST088938 > (8875) C12H12N2O2S > (8875) 248.305557250977 > (8875) FREE > (8875) 111 > (8875) C > (8875) 11 > (8875) MyriaScreenII > (8875) http://myriascreen.com/ > (8875) c1(nc(c2ccc(cc2)OC)cs1)NC(=O)C > (8875) N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide > (8875) 4 > (8875) 4 > (8875) 0 > (8875) -3.55071616172791 > (8875) 1.76403820514679 > (8875) 2 > (8875) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 15 0 0 0 0 0 0 0 0999 V2000 -1.0100 1.2900 0.0000 C 0 0 0 0 0 0 -1.5000 0.4200 0.0000 C 0 0 0 0 0 0 -0.9900 -0.4400 0.0000 N 0 0 0 0 0 0 0.0100 -0.4300 0.0000 C 0 0 0 0 0 0 0.5000 0.4400 0.0000 O 0 0 0 0 0 0 0.5100 -1.2900 0.0000 C 0 0 0 0 0 0 1.5200 -1.2900 0.0000 C 0 0 0 0 0 0 2.0200 -2.1400 0.0000 C 0 0 0 0 0 0 3.0200 -2.1400 0.0000 O 0 0 0 0 0 0 1.5300 -3.0200 0.0000 O 0 0 0 0 0 0 -2.5100 0.4100 0.0000 C 0 0 0 0 0 0 -3.0100 1.2700 0.0000 C 0 0 0 0 0 0 -2.5200 2.1500 0.0000 C 0 0 0 0 0 0 -3.0200 3.0200 0.0000 C 0 0 0 0 0 0 -1.5200 2.1600 0.0000 O 0 0 0 0 0 0 -0.0200 1.3000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 16 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (8876) ST088940 > (8876) C10H17NO5 > (8876) 231.248718261719 > (8876) FREE > (8876) 111 > (8876) D > (8876) 11 > (8876) MyriaScreenII > (8876) http://myriascreen.com/ > (8876) C(C(NC(=O)CCC(=O)O)CCCC)(=O)O > (8876) 2-(3-carboxypropanoylamino)hexanoic acid > (8876) 6 > (8876) 4 > (8876) 10 > (8876) -2.75453329086304 > (8876) 0.599937200546265 > (8876) 5 > (8876) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.6700 -1.0600 0.0000 C 0 0 0 0 0 0 -1.1500 -1.9100 0.0000 C 0 0 0 0 0 0 -0.2000 -1.6800 0.0000 O 0 0 0 0 0 0 -0.0800 -0.7100 0.0000 C 0 0 0 0 0 0 -1.0000 -0.3000 0.0000 C 0 0 0 0 0 0 -1.3100 0.6200 0.0000 C 0 0 0 0 0 0 -2.2700 0.8300 0.0000 C 0 0 0 0 0 0 -2.9400 0.0700 0.0000 C 0 0 0 0 0 0 -2.6300 -0.8500 0.0000 C 0 0 0 0 0 0 -3.3200 -1.5900 0.0000 O 0 0 0 0 0 0 -3.2200 -2.6400 0.0000 C 0 0 0 0 0 0 -3.9500 0.3000 0.0000 O 0 0 0 0 0 0 -4.2300 1.2900 0.0000 C 0 0 0 0 0 0 0.7900 -0.2100 0.0000 C 0 0 0 0 0 0 1.6400 -0.7300 0.0000 C 0 0 0 0 0 0 2.4900 -0.1800 0.0000 C 0 0 0 0 0 0 2.5000 0.8100 0.0000 C 0 0 0 0 0 0 3.3500 1.3200 0.0000 C 0 0 0 0 0 0 3.3500 2.3200 0.0000 O 0 0 0 0 0 0 4.2100 2.8200 0.0000 C 0 0 0 0 0 0 4.2000 0.8100 0.0000 C 0 0 0 0 0 0 4.2300 -0.1600 0.0000 C 0 0 0 0 0 0 3.3600 -0.7000 0.0000 C 0 0 0 0 0 0 1.6700 -1.7300 0.0000 O 0 0 0 0 0 0 -1.5600 -2.8200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 2 25 2 0 3 4 1 0 4 5 1 0 4 14 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 1 0 12 13 1 0 14 15 1 0 15 16 1 0 15 24 2 0 16 17 1 0 16 23 2 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 1 0 21 22 2 0 22 23 1 0 M END > (8877) ST088948 > (8877) C19H18O6 > (8877) 342.348327636719 > (8877) FREE > (8877) 111 > (8877) E > (8877) 11 > (8877) MyriaScreenII > (8877) http://myriascreen.com/ > (8877) c12C(OC(c1ccc(c2OC)OC)CC(c1cc(OC)ccc1)=O)=O > (8877) 6,7-dimethoxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-3-hydroisobenzofuran-1-one > (8877) 6 > (8877) 4 > (8877) 6 > (8877) -4.4732403755188 > (8877) 3.25935792922974 > (8877) 6 > (8877) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.0900 -1.0700 0.0000 C 0 0 0 0 0 0 -1.5700 -1.9100 0.0000 C 0 0 0 0 0 0 -0.6200 -1.6900 0.0000 O 0 0 0 0 0 0 -0.5100 -0.7100 0.0000 C 0 0 0 0 0 0 -1.4200 -0.3000 0.0000 C 0 0 0 0 0 0 -1.7400 0.6200 0.0000 C 0 0 0 0 0 0 -2.6900 0.8300 0.0000 C 0 0 0 0 0 0 -3.3700 0.0700 0.0000 C 0 0 0 0 0 0 -3.0500 -0.8500 0.0000 C 0 0 0 0 0 0 -3.7500 -1.5900 0.0000 O 0 0 0 0 0 0 -3.6500 -2.6400 0.0000 C 0 0 0 0 0 0 -4.3800 0.3000 0.0000 O 0 0 0 0 0 0 -4.6500 1.2800 0.0000 C 0 0 0 0 0 0 0.3700 -0.2100 0.0000 C 0 0 0 0 0 0 1.2200 -0.7300 0.0000 C 0 0 0 0 0 0 2.0700 -0.1800 0.0000 C 0 0 0 0 0 0 2.9400 -0.7000 0.0000 C 0 0 0 0 0 0 3.8000 -0.1600 0.0000 C 0 0 0 0 0 0 3.7800 0.8100 0.0000 C 0 0 0 0 0 0 2.9300 1.3200 0.0000 C 0 0 0 0 0 0 2.0700 0.8000 0.0000 C 0 0 0 0 0 0 2.9200 2.3200 0.0000 O 0 0 0 0 0 0 3.7900 2.8200 0.0000 C 0 0 0 0 0 0 4.6500 2.3200 0.0000 C 0 0 0 0 0 0 2.9300 -1.7000 0.0000 O 0 0 0 0 0 0 1.2400 -1.7300 0.0000 O 0 0 0 0 0 0 -1.9800 -2.8200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 2 27 2 0 3 4 1 0 4 5 1 0 4 14 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 1 0 12 13 1 0 14 15 1 0 15 16 1 0 15 26 2 0 16 17 2 0 16 21 1 0 17 18 1 0 17 25 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 M END > (8878) ST088973 > (8878) C20H20O7 > (8878) 372.374603271484 > (8878) FREE > (8878) 111 > (8878) F > (8878) 11 > (8878) MyriaScreenII > (8878) http://myriascreen.com/ > (8878) c12C(OC(c1ccc(c2OC)OC)CC(c1c(ccc(c1)OCC)O)=O)=O > (8878) 3-[2-(5-ethoxy-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofuran -1-one > (8878) 7 > (8878) 4 > (8878) 8 > (8878) -4.50609922409058 > (8878) 3.32803606987 > (8878) 7 > (8878) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.0000 -1.8200 0.0000 C 0 0 0 0 0 0 -0.1300 -2.3200 0.0000 N 0 0 0 0 0 0 0.6100 -1.6500 0.0000 N 0 0 0 0 0 0 0.2100 -0.7400 0.0000 C 0 0 0 0 0 0 -0.7900 -0.8400 0.0000 N 0 0 0 0 0 0 0.7000 0.1300 0.0000 C 0 0 0 0 0 0 1.7000 0.1300 0.0000 C 0 0 0 0 0 0 2.2000 0.9900 0.0000 C 0 0 0 0 0 0 3.2000 0.9900 0.0000 C 0 0 0 0 0 0 3.7000 1.8500 0.0000 C 0 0 0 0 0 0 3.2000 2.7200 0.0000 C 0 0 0 0 0 0 2.2000 2.7200 0.0000 C 0 0 0 0 0 0 1.7000 1.8500 0.0000 C 0 0 0 0 0 0 3.6900 3.5900 0.0000 O 0 0 0 0 0 0 -0.1400 -3.3200 0.0000 C 0 0 0 0 0 0 -1.9700 -2.0800 0.0000 C 0 0 0 0 0 0 -1.9600 -3.0900 0.0000 C 0 0 0 0 0 0 -2.8300 -3.5900 0.0000 C 0 0 0 0 0 0 -3.7000 -3.0900 0.0000 C 0 0 0 0 0 0 -3.7000 -2.0900 0.0000 C 0 0 0 0 0 0 -2.8300 -1.5800 0.0000 C 0 0 0 0 0 0 -2.8400 -0.5800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 16 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 M END > (8879) ST088999 > (8879) C17H15N3O2 > (8879) 293.325134277344 > (8879) FREE > (8879) 111 > (8879) G > (8879) 11 > (8879) MyriaScreenII > (8879) http://myriascreen.com/ > (8879) c1(c2ccccc2O)n(nc(/C=C\c2ccc(cc2)O)n1)C > (8879) 2-{3-[(1E)-2-(4-hydroxyphenyl)vinyl]-1-methyl-1,2,4-triazol-5-yl}phenol > (8879) 5 > (8879) 4 > (8879) 4 > (8879) -4.28722810745239 > (8879) 3.79857492446899 > (8879) 2 > (8879) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -2.5800 0.0100 0.0000 N 0 0 0 0 0 0 -2.5800 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7200 -1.5000 0.0000 N 0 0 0 0 0 0 -0.8500 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8600 0.0100 0.0000 N 0 0 0 0 0 0 -1.7200 0.5000 0.0000 C 0 0 0 0 0 0 -1.7200 1.5000 0.0000 N 0 0 0 0 0 0 0.0100 -1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 2.5900 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (8880) ST089019 > (8880) C8H15N5 > (8880) 181.240798950195 > (8880) FREE > (8880) 111 > (8880) H > (8880) 11 > (8880) MyriaScreenII > (8880) http://myriascreen.com/ > (8880) n1c(nc(nc1N)CCCCC)N > (8880) 6-pentyl-1,3,5-triazine-2,4-diamine > (8880) 5 > (8880) 4 > (8880) 3 > (8880) -3.12671852111816 > (8880) 1.51100933551788 > (8880) 0 > (8880) 4 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.0000 2.6800 0.0000 C 0 0 0 0 0 0 0.0000 1.7100 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 N 0 0 0 0 0 0 1.6900 1.7100 0.0000 C 0 0 0 0 0 0 1.6900 2.6800 0.0000 C 0 0 0 0 0 0 2.5300 3.1700 0.0000 C 0 0 0 0 0 0 3.3800 2.6800 0.0000 N 0 0 0 0 0 0 2.5300 1.2200 0.0000 N 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 -0.8400 -1.7100 0.0000 N 0 0 0 0 0 0 -1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 -2.5300 -1.7100 0.0000 C 0 0 0 0 0 0 -2.5300 -2.6800 0.0000 O 0 0 0 0 0 0 -1.6900 -3.1700 0.0000 C 0 0 0 0 0 0 -0.8400 -2.6800 0.0000 C 0 0 0 0 0 0 -0.8400 1.2200 0.0000 N 0 0 0 0 0 0 -1.6900 1.7100 0.0000 C 0 0 0 0 0 0 -1.6900 2.6800 0.0000 C 0 0 0 0 0 0 -0.8400 3.1700 0.0000 N 0 0 0 0 0 0 -2.5300 3.1700 0.0000 C 0 0 0 0 0 0 -3.3800 2.6800 0.0000 C 0 0 0 0 0 0 -3.3800 1.7100 0.0000 C 0 0 0 0 0 0 -2.5300 1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 2 0 2 3 1 0 2 18 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 19 20 2 0 19 25 1 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (8881) R898104 > (8881) C18H20N6O > (8881) 336.396636962891 > (8881) > (8881) 112 > (8881) A > (8881) 2 > (8881) MyriaScreenII > (8881) http://myriascreen.com/ > (8881) c12c(n(c(c2C#N)N)CCCN2CCOCC2)nc2c(n1)cccc2 > (8881) 2-amino-1-(3-morpholin-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carbonitrile > (8881) 7 > (8881) 4 > (8881) 3 > (8881) -4.09605836868286 > (8881) 1.65203762054443 > (8881) 1 > (8881) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 0.0000 1.9500 0.0000 C 0 0 0 0 0 0 0.0000 0.9700 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 N 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 1.9500 0.0000 C 0 0 0 0 0 0 2.5300 2.4300 0.0000 C 0 0 0 0 0 0 3.3700 1.9500 0.0000 N 0 0 0 0 0 0 2.5300 0.4900 0.0000 N 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -1.9400 0.0000 C 0 0 0 0 0 0 0.8400 -2.4300 0.0000 C 0 0 0 0 0 0 1.6800 -1.9400 0.0000 C 0 0 0 0 0 0 1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 Cl 0 0 0 0 0 0 -0.8400 0.4900 0.0000 N 0 0 0 0 0 0 -1.6800 0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 1.9500 0.0000 C 0 0 0 0 0 0 -0.8400 2.4300 0.0000 N 0 0 0 0 0 0 -2.5300 2.4300 0.0000 C 0 0 0 0 0 0 -3.3700 1.9500 0.0000 C 0 0 0 0 0 0 -3.3700 0.9700 0.0000 C 0 0 0 0 0 0 -2.5300 0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 2 0 2 3 1 0 2 16 2 0 3 4 1 0 3 9 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 3 0 9 10 2 0 9 14 1 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 1 0 17 18 2 0 17 23 1 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (8882) R898112 > (8882) C17H10ClN5 > (8882) 319.752807617188 > (8882) > (8882) 112 > (8882) B > (8882) 2 > (8882) MyriaScreenII > (8882) http://myriascreen.com/ > (8882) c12c(n(c(c2C#N)N)c2c(cccc2)Cl)nc2c(n1)cccc2 > (8882) 2-amino-1-(2-chlorophenyl)pyrrolo[3,2-b]quinoxaline-3-carbonitrile > (8882) 5 > (8882) 4 > (8882) 0 > (8882) -4.58638715744019 > (8882) 3.86467862129211 > (8882) 0 > (8882) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.3400 0.2400 0.0000 C 0 0 0 0 0 0 -3.3400 -0.7200 0.0000 C 0 0 0 0 0 0 -2.5100 -1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 -0.7200 0.0000 C 0 0 0 0 0 0 -1.6700 0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 0.7200 0.0000 C 0 0 0 0 0 0 -2.5100 1.6900 0.0000 Cl 0 0 0 0 0 0 -0.8400 0.7200 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 O 0 0 0 0 0 0 0.8400 0.7200 0.0000 C 0 0 0 0 0 0 0.8400 1.6900 0.0000 C 0 0 0 0 0 0 -0.8400 1.6900 0.0000 C 0 0 0 0 0 0 1.6700 0.2400 0.0000 C 0 0 0 0 0 0 2.5100 0.7200 0.0000 C 0 0 0 0 0 0 3.3400 0.2400 0.0000 C 0 0 0 0 0 0 3.3400 -0.7200 0.0000 N 0 0 0 0 0 0 2.5100 1.6900 0.0000 C 0 0 0 0 0 0 1.6700 2.1700 0.0000 N 0 0 0 0 0 0 -2.5100 -2.1700 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 19 1 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 3 0 17 18 3 0 M END > (8883) R902888 > (8883) C14H6Cl2N2O > (8883) 289.119934082031 > (8883) > (8883) 112 > (8883) C > (8883) 2 > (8883) MyriaScreenII > (8883) http://myriascreen.com/ > (8883) c1cc(cc(c1Cl)c1oc(cc1)/C=C(\C#N)C#N)Cl > (8883) {[5-(2,5-dichlorophenyl)-2-furyl]methylene}methane-1,1-dicarbonitrile > (8883) 3 > (8883) 4 > (8883) 2 > (8883) -4.33709716796875 > (8883) 3.90763878822327 > (8883) 1 > (8883) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -5.0400 0.0000 0.0000 C 0 0 0 0 0 0 -5.0400 -0.9700 0.0000 C 0 0 0 0 0 0 -4.2000 -1.4500 0.0000 C 0 0 0 0 0 0 -3.3600 -0.9700 0.0000 C 0 0 0 0 0 0 -3.3600 0.0000 0.0000 C 0 0 0 0 0 0 -4.2000 0.4800 0.0000 C 0 0 0 0 0 0 -2.5200 0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 0.0000 0.0000 O 0 0 0 0 0 0 -0.8400 0.4800 0.0000 C 0 0 0 0 0 0 -0.8400 1.4500 0.0000 C 0 0 0 0 0 0 -2.5200 1.4500 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8400 0.4800 0.0000 N 0 0 0 0 0 0 1.6800 0.0000 0.0000 C 0 0 0 0 0 0 1.6800 -0.9700 0.0000 C 0 0 0 0 0 0 2.5200 -1.4500 0.0000 C 0 0 0 0 0 0 3.3600 -0.9700 0.0000 C 0 0 0 0 0 0 3.3600 0.0000 0.0000 C 0 0 0 0 0 0 2.5200 0.4800 0.0000 C 0 0 0 0 0 0 4.2000 -1.4500 0.0000 O 0 0 0 0 0 0 5.0400 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 M END > (8884) R903892 > (8884) C18H15NO2 > (8884) 277.322631835938 > (8884) > (8884) 112 > (8884) D > (8884) 2 > (8884) MyriaScreenII > (8884) http://myriascreen.com/ > (8884) c1cccc(c1)c1oc(cc1)/C=N\c1ccc(cc1)OC > (8884) 1-[(1E)-2-(5-phenyl(2-furyl))-1-azavinyl]-4-methoxybenzene > (8884) 3 > (8884) 4 > (8884) 1 > (8884) -4.88485193252563 > (8884) 5.19320297241211 > (8884) 2 > (8884) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 O 0 0 0 0 0 0 1.7300 1.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 1.5000 0.0000 C 0 0 0 0 0 0 3.4600 2.5000 0.0000 C 0 0 0 0 0 0 2.6000 3.0000 0.0000 C 0 0 0 0 0 0 1.7300 2.5000 0.0000 C 0 0 0 0 0 0 0.8700 3.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 O 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 N 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -3.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 16 17 2 0 16 21 1 0 17 18 1 0 17 20 1 0 18 19 2 0 21 22 1 0 22 23 1 0 22 24 1 0 M END > (8885) R906395 > (8885) C20H21NO3 > (8885) 323.391693115234 > (8885) > (8885) 112 > (8885) E > (8885) 2 > (8885) MyriaScreenII > (8885) http://myriascreen.com/ > (8885) c12c(oc(c(c1=O)c1ccccc1C)C)c(c(cc2)O)CN(C)C > (8885) 8-[(dimethylamino)methyl]-7-hydroxy-2-methyl-3-(2-methylphenyl)chromen-4-one > (8885) 4 > (8885) 4 > (8885) 3 > (8885) -4.65947532653809 > (8885) 3.97894859313965 > (8885) 3 > (8885) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 O 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 O 0 0 0 0 0 0 0.8700 1.0000 0.0000 O 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0.8700 4.0000 0.0000 C 0 0 0 0 0 0 1.7300 3.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.5000 0.0000 C 0 0 0 0 0 0 0.8700 5.0000 0.0000 N 0 0 0 0 0 0 1.7300 5.5000 0.0000 O 0 0 0 0 0 0 0.0000 5.5000 0.0000 O 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 O 0 0 0 0 0 0 -5.2000 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 15 17 2 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 M CHG 2 15 1 16 -1 M END > (8886) R906921 > (8886) C17H13NO6 > (8886) 327.293365478516 > (8886) > (8886) 112 > (8886) F > (8886) 2 > (8886) MyriaScreenII > (8886) http://myriascreen.com/ > (8886) c12c(oc(c(c1=O)Oc1ccc(cc1)[N+]([O-])=O)C)cc(cc2)OC > (8886) 7-methoxy-2-methyl-3-(4-nitrophenoxy)chromen-4-one > (8886) 7 > (8886) 4 > (8886) 2 > (8886) -4.12628555297852 > (8886) 2.58389616012573 > (8886) 6 > (8886) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.8400 -1.2200 0.0000 N 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 -0.0100 -0.7300 0.0000 C 0 0 0 0 0 0 0.8400 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 O 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 2.5300 -1.2200 0.0000 C 0 0 0 0 0 0 3.3700 -0.7300 0.0000 C 0 0 0 0 0 0 3.3700 0.2400 0.0000 C 0 0 0 0 0 0 2.5300 0.7300 0.0000 C 0 0 0 0 0 0 4.2100 -1.2200 0.0000 N 0 0 0 0 0 0 5.0500 -0.7300 0.0000 O 0 0 0 0 0 0 4.2100 -2.1900 0.0000 O 0 0 0 0 0 0 -2.5300 0.7300 0.0000 C 0 0 0 0 0 0 -3.3700 0.2400 0.0000 C 0 0 0 0 0 0 -4.2100 0.7300 0.0000 C 0 0 0 0 0 0 -4.2100 1.7000 0.0000 C 0 0 0 0 0 0 -3.3700 2.1900 0.0000 C 0 0 0 0 0 0 -2.5300 1.7000 0.0000 C 0 0 0 0 0 0 -5.0600 2.1900 0.0000 O 0 0 0 0 0 0 -3.3700 -0.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 17 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 14 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 18 24 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 M CHG 2 14 1 15 -1 M END > (8887) R910570 > (8887) C16H13N3O5 > (8887) 327.296447753906 > (8887) > (8887) 112 > (8887) G > (8887) 2 > (8887) MyriaScreenII > (8887) http://myriascreen.com/ > (8887) [nH]1nc(c(c1C)Oc1ccc(cc1)[N+]([O-])=O)c1c(cc(cc1)O)O > (8887) 4-[5-methyl-4-(4-nitrophenoxy)pyrazol-3-yl]benzene-1,3-diol > (8887) 8 > (8887) 4 > (8887) 4 > (8887) -3.93491911888123 > (8887) 3.22004270553589 > (8887) 5 > (8887) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.5300 1.2200 0.0000 C 0 0 0 0 0 0 -2.5300 0.2400 0.0000 C 0 0 0 0 0 0 -1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 N 0 0 0 0 0 0 -0.8400 1.2200 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 O 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.2200 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 O 0 0 0 0 0 0 1.6900 -1.2200 0.0000 C 0 0 0 0 0 0 1.6900 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 O 0 0 0 0 0 0 2.5300 0.2400 0.0000 C 0 0 0 0 0 0 3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 3.3700 -1.2200 0.0000 C 0 0 0 0 0 0 2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 4.2200 -1.7000 0.0000 O 0 0 0 0 0 0 -0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 -1.6900 -1.2200 0.0000 O 0 0 0 0 0 0 -3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 -4.2200 0.2400 0.0000 C 0 0 0 0 0 0 -4.2200 1.2200 0.0000 C 0 0 0 0 0 0 -3.3700 1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 20 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 8 19 1 0 9 10 1 0 10 11 2 0 10 17 1 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (8888) R911615 > (8888) C18H11NO5 > (8888) 321.289093017578 > (8888) > (8888) 112 > (8888) H > (8888) 2 > (8888) MyriaScreenII > (8888) http://myriascreen.com/ > (8888) c12c(C(N(C2=O)c2c(oc3c(c2=O)ccc(c3)O)C)=O)cccc1 > (8888) 2-(7-hydroxy-2-methyl-4-oxochromen-3-yl)benzo[c]azoline-1,3-dione > (8888) 6 > (8888) 4 > (8888) 1 > (8888) -3.25247645378113 > (8888) -0.148554995656013 > (8888) 5 > (8888) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.0400 0.4800 0.0000 O 0 0 0 0 0 0 -2.8600 0.9500 0.0000 C 0 0 0 0 0 0 -2.8600 1.8900 0.0000 C 0 0 0 0 0 0 -1.2200 1.8900 0.0000 C 0 0 0 0 0 0 -1.2300 0.9500 0.0000 C 0 0 0 0 0 0 -0.4100 0.4700 0.0000 C 0 0 0 0 0 0 0.4100 0.9500 0.0000 N 0 0 0 0 0 0 1.2200 0.4700 0.0000 S 0 0 0 0 0 0 2.0400 0.9400 0.0000 O 0 0 0 0 0 0 1.2200 -0.4700 0.0000 C 0 0 0 0 0 0 0.4100 -0.9500 0.0000 C 0 0 0 0 0 0 0.4100 -1.8900 0.0000 C 0 0 0 0 0 0 1.2200 -2.3600 0.0000 C 0 0 0 0 0 0 2.0400 -1.8900 0.0000 C 0 0 0 0 0 0 2.0400 -0.9500 0.0000 C 0 0 0 0 0 0 1.2200 -3.3100 0.0000 Br 0 0 0 0 0 0 0.4100 0.0000 0.0000 O 0 0 0 0 0 0 0.4100 1.8900 0.0000 C 0 0 0 0 0 0 1.2200 2.3600 0.0000 C 0 0 0 0 0 0 2.0400 1.8900 0.0000 O 0 0 0 0 0 0 2.8600 2.3600 0.0000 C 0 0 0 0 0 0 2.8600 3.3100 0.0000 C 0 0 0 0 0 0 1.2200 3.3100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 18 1 0 8 9 2 0 8 10 1 0 8 17 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 18 19 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (8889) R911631 > (8889) C16H14BrNO4S > (8889) 396.261505126953 > (8889) > (8889) 112 > (8889) A > (8889) 3 > (8889) MyriaScreenII > (8889) http://myriascreen.com/ > (8889) o1cccc1CN(S(=O)(c1ccc(cc1)Br)=O)Cc1occc1 > (8889) bis(2-furylmethyl)[(4-bromophenyl)sulfonyl]amine > (8889) 5 > (8889) 4 > (8889) 4 > (8889) -4.83568668365479 > (8889) 4.34085178375244 > (8889) 4 > (8889) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.9100 0.4800 0.0000 N 0 0 0 0 0 0 -2.9100 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 N 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 1.9200 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 2.0800 0.4800 0.0000 C 0 0 0 0 0 0 2.9100 0.9600 0.0000 C 0 0 0 0 0 0 3.7400 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 -1.9200 0.0000 C 0 0 0 0 0 0 -3.7400 -0.9600 0.0000 O 0 0 0 0 0 0 -3.7400 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 3 15 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (8890) R912557 > (8890) C11H16N4O2 > (8890) 236.273803710938 > (8890) > (8890) 112 > (8890) B > (8890) 3 > (8890) MyriaScreenII > (8890) http://myriascreen.com/ > (8890) n1(c(n(c2c(c1=O)n(cn2)CCCC)C)=O)C > (8890) 7-butyl-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione > (8890) 6 > (8890) 4 > (8890) 3 > (8890) -3.53676342964172 > (8890) 1.46322131156921 > (8890) 2 > (8890) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.0900 0.9600 0.0000 N 0 0 0 0 0 0 -2.0900 0.0000 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 N 0 0 0 0 0 0 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.9600 0.0000 C 0 0 0 0 0 0 0.4200 1.4500 0.0000 C 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 2.0900 1.4500 0.0000 C 0 0 0 0 0 0 2.0900 2.4100 0.0000 C 0 0 0 0 0 0 1.2500 2.8900 0.0000 C 0 0 0 0 0 0 0.4200 2.4100 0.0000 C 0 0 0 0 0 0 2.9200 2.8900 0.0000 C 0 0 0 0 0 0 1.2500 0.0000 0.0000 C 0 0 0 0 0 0 -1.2500 -1.4500 0.0000 C 0 0 0 0 0 0 -2.0900 -1.9300 0.0000 C 0 0 0 0 0 0 -2.9200 -1.4500 0.0000 C 0 0 0 0 0 0 -2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 -2.8900 0.0000 Cl 0 0 0 0 0 0 -1.2700 2.1400 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 14 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 13 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (8891) R912654 > (8891) C15H14BrClN2 > (8891) 337.646331787109 > (8891) > (8891) 112 > (8891) C > (8891) 3 > (8891) MyriaScreenII > (8891) http://myriascreen.com/ > (8891) n1c2n(cc1c1c(cc(cc1)C)C)cc(cc2)Cl.Br > (8891) 2-(2,4-dimethylphenyl)-6-chloro-4-hydroimidazo[1,2-a]pyridine, bromide > (8891) 2 > (8891) 3 > (8891) 1 > (8891) -5.29481506347656 > (8891) 6.45475912094116 > (8891) 0 > (8891) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.5100 0.7200 0.0000 N 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 -0.7200 0.0000 N 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.7200 0.0000 C 0 0 0 0 0 0 -1.6700 1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 2.1700 0.0000 O 0 0 0 0 0 0 0.8400 0.7200 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7200 0.0000 N 0 0 0 0 0 0 1.6700 -0.7200 0.0000 S 0 0 0 0 0 0 1.6700 -1.6900 0.0000 C 0 0 0 0 0 0 2.5100 -2.1700 0.0000 C 0 0 0 0 0 0 1.6700 1.2100 0.0000 C 0 0 0 0 0 0 2.5100 0.7200 0.0000 C 0 0 0 0 0 0 2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 3.3500 1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 -1.6900 0.0000 C 0 0 0 0 0 0 -3.3500 -0.7200 0.0000 O 0 0 0 0 0 0 -3.3500 1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 20 1 0 2 3 1 0 2 19 2 0 3 4 1 0 3 18 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 15 16 1 0 15 17 2 0 M END > (8892) R912859 > (8892) C13H18N4O2S > (8892) 294.377685546875 > (8892) > (8892) 112 > (8892) D > (8892) 3 > (8892) MyriaScreenII > (8892) http://myriascreen.com/ > (8892) n1(c(n(c2c(c1=O)n(c(n2)SCC)CC(C)=C)C)=O)C > (8892) 8-ethylthio-1,3-dimethyl-7-(2-methylprop-2-enyl)-1,3,7-trihydropurine-2,6-dion e > (8892) 6 > (8892) 4 > (8892) 4 > (8892) -4.12515211105347 > (8892) 2.53291320800781 > (8892) 2 > (8892) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.5100 0.7300 0.0000 N 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 2.1800 0.0000 O 0 0 0 0 0 0 0.8400 0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7300 0.0000 N 0 0 0 0 0 0 1.6800 -0.7300 0.0000 S 0 0 0 0 0 0 1.6800 -1.6900 0.0000 C 0 0 0 0 0 0 2.5100 -2.1800 0.0000 C 0 0 0 0 0 0 3.3500 -1.6900 0.0000 C 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 2.5100 0.7300 0.0000 C 0 0 0 0 0 0 2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 3.3500 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 -1.6900 0.0000 C 0 0 0 0 0 0 -3.3500 -0.7300 0.0000 O 0 0 0 0 0 0 -3.3500 1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 18 2 0 M END > (8893) R912905 > (8893) C14H20N4O2S > (8893) 308.404571533203 > (8893) > (8893) 112 > (8893) E > (8893) 3 > (8893) MyriaScreenII > (8893) http://myriascreen.com/ > (8893) n1(c(n(c2c(c1=O)n(c(n2)SCCC)CC(C)=C)C)=O)C > (8893) 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-propylthio-1,3,7-trihydropurine-2,6-dio ne > (8893) 6 > (8893) 4 > (8893) 5 > (8893) -4.3560357093811 > (8893) 3.02987265586853 > (8893) 2 > (8893) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 O 0 0 0 0 0 0 2.6000 0.5000 0.0000 O 0 0 0 0 0 0 2.6000 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 3.0000 0.0000 C 0 0 0 0 0 0 2.6000 3.5000 0.0000 C 0 0 0 0 0 0 3.4600 3.0000 0.0000 C 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 4.3300 1.5000 0.0000 F 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 O 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.5000 0.0000 C 0 0 0 0 0 0 -5.2000 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (8894) R913464 > (8894) C19H17FO4 > (8894) 328.339996337891 > (8894) > (8894) 112 > (8894) F > (8894) 3 > (8894) MyriaScreenII > (8894) http://myriascreen.com/ > (8894) c12c(oc(c(c1=O)Oc1ccccc1F)C)cc(cc2)OCCC > (8894) 3-(2-fluorophenoxy)-2-methyl-7-propoxychromen-4-one > (8894) 4 > (8894) 4 > (8894) 5 > (8894) -4.59130954742432 > (8894) 3.90069389343262 > (8894) 4 > (8894) 0 $$$$ 12131116032D http://www.chemnavigator.com 37 42 0 0 0 0 0 0 0 0999 V2000 -2.0600 2.1400 0.0000 C 0 0 0 0 0 0 -2.0600 1.1900 0.0000 C 0 0 0 0 0 0 -1.2300 0.7100 0.0000 N 0 0 0 0 0 0 -0.4100 1.1900 0.0000 C 0 0 0 0 0 0 -0.4100 2.1400 0.0000 N 0 0 0 0 0 0 1.2300 2.1400 0.0000 C 0 0 0 0 0 0 1.2300 1.1900 0.0000 C 0 0 0 0 0 0 0.4100 0.7100 0.0000 N 0 0 0 0 0 0 0.4100 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -0.7100 0.0000 C 0 0 0 0 0 0 -0.4100 -1.6600 0.0000 N 0 0 0 0 0 0 0.4100 -2.1400 0.0000 N 0 0 0 0 0 0 1.2300 -1.6600 0.0000 C 0 0 0 0 0 0 2.1800 -1.6600 0.0000 C 0 0 0 0 0 0 0.4100 -3.0900 0.0000 C 0 0 0 0 0 0 -1.2300 -2.1400 0.0000 C 0 0 0 0 0 0 -2.0600 -1.6600 0.0000 C 0 0 0 0 0 0 -2.8800 -2.1400 0.0000 C 0 0 0 0 0 0 -2.8800 -3.0900 0.0000 C 0 0 0 0 0 0 -2.0600 -3.5600 0.0000 C 0 0 0 0 0 0 -1.2300 -3.0900 0.0000 C 0 0 0 0 0 0 -1.2300 -0.2400 0.0000 O 0 0 0 0 0 0 2.0600 0.7100 0.0000 C 0 0 0 0 0 0 2.0600 -0.2400 0.0000 C 0 0 0 0 0 0 2.8800 -0.7100 0.0000 C 0 0 0 0 0 0 3.7000 -0.2400 0.0000 C 0 0 0 0 0 0 3.7000 0.7100 0.0000 C 0 0 0 0 0 0 2.8800 1.1900 0.0000 C 0 0 0 0 0 0 4.5300 -0.7100 0.0000 C 0 0 0 0 0 0 -2.8800 0.7100 0.0000 N 0 0 0 0 0 0 -3.7000 1.1900 0.0000 C 0 0 0 0 0 0 -3.7000 2.1400 0.0000 N 0 0 0 0 0 0 -2.8800 2.6100 0.0000 C 0 0 0 0 0 0 -2.8800 3.5600 0.0000 O 0 0 0 0 0 0 -4.5300 2.6100 0.0000 C 0 0 0 0 0 0 -4.5300 0.7100 0.0000 O 0 0 0 0 0 0 -2.8800 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 33 1 0 2 3 1 0 2 30 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 23 1 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 10 22 2 0 11 12 1 0 11 16 1 0 12 13 1 0 12 15 1 0 13 14 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 29 1 0 27 28 2 0 30 31 1 0 30 37 1 0 31 32 1 0 31 36 2 0 32 33 1 0 32 35 1 0 33 34 2 0 M END > (8895) R914061 > (8895) C27H25N7O3 > (8895) 495.540893554688 > (8895) > (8895) 112 > (8895) G > (8895) 3 > (8895) MyriaScreenII > (8895) http://myriascreen.com/ > (8895) c12c(nc3n2cc(n3c2c(n(n(c2C)C)c2ccccc2)=O)c2ccc(cc2)C)n(c(n(c1=O)C)=O)C > (8895) 8-(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))-1,3-dimethyl-7-(4-methylphen yl)-1,3,5-trihydro-4-imidazolino[1,2-h]purine-2,4-dione > (8895) 10 > (8895) 4 > (8895) 0 > (8895) -6.12094211578369 > (8895) 5.60170555114746 > (8895) 3 > (8895) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -1.2700 0.7700 0.0000 N 0 0 0 0 0 0 -2.0900 1.2400 0.0000 C 0 0 0 0 0 0 -2.0900 2.1800 0.0000 N 0 0 0 0 0 0 -0.4500 2.1800 0.0000 N 0 0 0 0 0 0 -0.4600 1.2400 0.0000 C 0 0 0 0 0 0 0.3600 0.7700 0.0000 C 0 0 0 0 0 0 0.3600 -0.1800 0.0000 C 0 0 0 0 0 0 -0.4600 -0.6500 0.0000 N 0 0 0 0 0 0 0.3600 -2.0600 0.0000 N 0 0 0 0 0 0 1.1700 -1.5900 0.0000 C 0 0 0 0 0 0 1.1700 -0.6500 0.0000 N 0 0 0 0 0 0 1.9100 -0.0600 0.0000 C 0 0 0 0 0 0 2.8300 -0.2800 0.0000 C 0 0 0 0 0 0 3.2400 -1.1300 0.0000 C 0 0 0 0 0 0 2.8200 -1.9800 0.0000 C 0 0 0 0 0 0 1.9000 -2.1800 0.0000 C 0 0 0 0 0 0 -2.9600 0.8900 0.0000 C 0 0 0 0 0 0 -3.2400 -0.0100 0.0000 C 0 0 0 0 0 0 -2.7000 -0.7900 0.0000 C 0 0 0 0 0 0 -1.7600 -0.8500 0.0000 C 0 0 0 0 0 0 -1.1200 -0.1600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 21 1 0 2 3 2 0 2 17 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 16 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (8896) R914231 > (8896) C15H22N6 > (8896) 286.380126953125 > (8896) > (8896) 112 > (8896) H > (8896) 3 > (8896) MyriaScreenII > (8896) http://myriascreen.com/ > (8896) n12c(nnc1Cc1nnc3n1CCCCC3)CCCCC2 > (8896) 3-(5H,6H,7H,8H,9H-1,2,4-triazolo[4,5-a]azaperhydroepin-3-ylmethyl)-5H,6H,7H,8H ,9H-1,2,4-triazolo[4,3-a]azaperhydroepine > (8896) 6 > (8896) 4 > (8896) 2 > (8896) -4.46627521514893 > (8896) 3.63233613967896 > (8896) 0 > (8896) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.0500 -1.6600 0.0000 C 0 0 0 0 0 0 -2.0500 -2.6100 0.0000 C 0 0 0 0 0 0 -1.2300 -3.0800 0.0000 O 0 0 0 0 0 0 -0.4100 -2.6100 0.0000 C 0 0 0 0 0 0 -0.4100 -1.6600 0.0000 C 0 0 0 0 0 0 -1.2300 -1.1900 0.0000 C 0 0 0 0 0 0 -1.2300 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 1.1900 0.0000 N 0 0 0 0 0 0 -1.2300 1.6600 0.0000 C 0 0 0 0 0 0 -2.0500 1.1900 0.0000 C 0 0 0 0 0 0 -2.8800 1.6600 0.0000 C 0 0 0 0 0 0 -2.8800 2.6100 0.0000 C 0 0 0 0 0 0 -2.0500 3.0800 0.0000 C 0 0 0 0 0 0 -1.2300 2.6100 0.0000 C 0 0 0 0 0 0 1.2300 -1.6600 0.0000 C 0 0 0 0 0 0 1.2300 -2.6100 0.0000 N 0 0 0 0 0 0 0.4100 -3.0800 0.0000 N 0 0 0 0 0 0 2.0500 -1.1900 0.0000 C 0 0 0 0 0 0 2.8800 -1.6600 0.0000 C 0 0 0 0 0 0 3.7000 -1.1900 0.0000 C 0 0 0 0 0 0 -2.8800 -3.0800 0.0000 N 0 0 0 0 0 0 -2.8800 -1.1900 0.0000 C 0 0 0 0 0 0 -3.7000 -1.6600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 19 1 0 17 18 1 0 19 20 1 0 20 21 1 0 23 24 3 0 M END > (8897) R915475 > (8897) C18H17N5O > (8897) 319.366088867188 > (8897) > (8897) 112 > (8897) A > (8897) 4 > (8897) MyriaScreenII > (8897) http://myriascreen.com/ > (8897) C1(=C(Oc2c(C1c1c[nH]c3c1cccc3)c(n[nH]2)CCC)N)C#N > (8897) 6-amino-4-indol-3-yl-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile > (8897) 6 > (8897) 4 > (8897) 3 > (8897) -4.16577863693237 > (8897) 3.17124724388123 > (8897) 1 > (8897) 4 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 0.4000 1.1600 0.0000 C 0 0 0 0 0 0 0.4000 0.2300 0.0000 C 0 0 0 0 0 0 1.2000 -0.2300 0.0000 N 0 0 0 0 0 0 2.0000 0.2300 0.0000 C 0 0 0 0 0 0 2.0000 1.1600 0.0000 N 0 0 0 0 0 0 2.8000 1.6200 0.0000 C 0 0 0 0 0 0 3.6000 1.1600 0.0000 C 0 0 0 0 0 0 3.6000 0.2300 0.0000 S 0 0 0 0 0 0 -0.4000 -0.2300 0.0000 C 0 0 0 0 0 0 -1.2000 0.2300 0.0000 C 0 0 0 0 0 0 -2.0000 -0.2300 0.0000 C 0 0 0 0 0 0 -2.0000 -1.1600 0.0000 C 0 0 0 0 0 0 -1.2000 -1.6200 0.0000 C 0 0 0 0 0 0 -0.4000 -1.1600 0.0000 C 0 0 0 0 0 0 -2.8000 -1.6200 0.0000 O 0 0 0 0 0 0 -3.6000 -1.1600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 M END > (8898) R915912 > (8898) C12H10N2OS > (8898) 230.290283203125 > (8898) > (8898) 112 > (8898) B > (8898) 4 > (8898) MyriaScreenII > (8898) http://myriascreen.com/ > (8898) c1c(nc2n1ccs2)c1ccc(cc1)OC > (8898) 1-imidazo[2,1-b]1,3-thiazolin-6-yl-4-methoxybenzene > (8898) 3 > (8898) 4 > (8898) 0 > (8898) -4.26906061172485 > (8898) 4.07022523880005 > (8898) 1 > (8898) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.0800 0.4800 0.0000 N 0 0 0 0 0 0 -2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.9600 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.9600 0.0000 C 0 0 0 0 0 0 -1.2500 1.9200 0.0000 O 0 0 0 0 0 0 1.2500 0.4800 0.0000 N 0 0 0 0 0 0 1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 2.0800 -0.9600 0.0000 N 0 0 0 0 0 0 2.0800 -1.9200 0.0000 N 0 0 0 0 0 0 2.0800 0.9600 0.0000 C 0 0 0 0 0 0 2.9100 0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 -1.9200 0.0000 C 0 0 0 0 0 0 -2.9100 -0.9600 0.0000 O 0 0 0 0 0 0 -2.9100 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 3 15 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 13 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 M END > (8899) R916293 > (8899) C9H14N6O2 > (8899) 238.249404907227 > (8899) > (8899) 112 > (8899) C > (8899) 4 > (8899) MyriaScreenII > (8899) http://myriascreen.com/ > (8899) n1(c(n(c2c(c1=O)n(c(n2)NN)CC)C)=O)C > (8899) 7-ethyl-8-hydrazino-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione > (8899) 8 > (8899) 4 > (8899) 1 > (8899) -2.74563479423523 > (8899) -0.238492533564568 > (8899) 2 > (8899) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.3700 0.7300 0.0000 N 0 0 0 0 0 0 -3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5300 -0.7300 0.0000 N 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 0.7300 0.0000 C 0 0 0 0 0 0 -2.5300 1.2200 0.0000 C 0 0 0 0 0 0 -2.5300 2.1900 0.0000 O 0 0 0 0 0 0 0.0000 0.7300 0.0000 N 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -0.7300 0.0000 N 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 2.5300 -0.7300 0.0000 C 0 0 0 0 0 0 2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 3.3700 -2.1900 0.0000 C 0 0 0 0 0 0 4.2100 -1.7000 0.0000 C 0 0 0 0 0 0 4.2100 -0.7300 0.0000 C 0 0 0 0 0 0 3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 C 0 0 0 0 0 0 1.6800 0.7300 0.0000 C 0 0 0 0 0 0 2.5300 1.2200 0.0000 C 0 0 0 0 0 0 -2.5300 -1.7000 0.0000 C 0 0 0 0 0 0 -4.2100 -0.7300 0.0000 O 0 0 0 0 0 0 -4.2100 1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 19 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 20 21 1 0 M END > (8900) R916986 > (8900) C17H21N5O2 > (8900) 327.38623046875 > (8900) > (8900) 112 > (8900) D > (8900) 4 > (8900) MyriaScreenII > (8900) http://myriascreen.com/ > (8900) n1(c(n(c2c(c1=O)n(c(n2)NCc1ccccc1)CCC)C)=O)C > (8900) 1,3-dimethyl-8-[benzylamino]-7-propyl-1,3,7-trihydropurine-2,6-dione > (8900) 7 > (8900) 4 > (8900) 3 > (8900) -4.19781589508057 > (8900) 2.28763270378113 > (8900) 2 > (8900) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -3.7900 0.3700 0.0000 N 0 0 0 0 0 0 -3.7900 -0.6000 0.0000 C 0 0 0 0 0 0 -2.9400 -1.0800 0.0000 N 0 0 0 0 0 0 -2.1000 -0.6000 0.0000 C 0 0 0 0 0 0 -2.1000 0.3700 0.0000 C 0 0 0 0 0 0 -2.9400 0.8600 0.0000 C 0 0 0 0 0 0 -2.9400 1.8300 0.0000 O 0 0 0 0 0 0 -0.4200 0.3700 0.0000 N 0 0 0 0 0 0 -0.4200 -0.6000 0.0000 C 0 0 0 0 0 0 -1.2600 -1.0800 0.0000 N 0 0 0 0 0 0 0.4200 -1.0800 0.0000 N 0 0 0 0 0 0 1.2600 -0.6000 0.0000 C 0 0 0 0 0 0 2.1000 -1.0800 0.0000 C 0 0 0 0 0 0 2.9500 -0.6000 0.0000 N 0 0 0 0 0 0 3.7900 -1.0800 0.0000 C 0 0 0 0 0 0 4.6300 -0.6000 0.0000 C 0 0 0 0 0 0 2.9500 0.3700 0.0000 C 0 0 0 0 0 0 2.1000 0.8600 0.0000 C 0 0 0 0 0 0 0.0700 1.2100 0.0000 C 0 0 0 0 0 0 1.0400 1.2100 0.0000 C 0 0 0 0 0 0 -0.4200 2.0600 0.0000 C 0 0 0 0 0 0 -2.9400 -2.0600 0.0000 C 0 0 0 0 0 0 -4.6300 -1.0800 0.0000 O 0 0 0 0 0 0 -4.6300 0.8600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 19 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 19 20 1 0 19 21 1 0 M END > (8901) R917109 > (8901) C16H28N6O2 > (8901) 336.437561035156 > (8901) > (8901) 112 > (8901) E > (8901) 4 > (8901) MyriaScreenII > (8901) http://myriascreen.com/ > (8901) n1(c(n(c2c(c1=O)n(c(n2)NCCN(CC)CC)C(C)C)C)=O)C > (8901) 8-{[2-(diethylamino)ethyl]amino}-1,3-dimethyl-7-(methylethyl)-1,3,7-trihydropu rine-2,6-dione > (8901) 8 > (8901) 4 > (8901) 5 > (8901) -3.95430707931519 > (8901) 1.23984110355377 > (8901) 2 > (8901) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.9500 1.4600 0.0000 N 0 0 0 0 0 0 -2.9500 0.4900 0.0000 C 0 0 0 0 0 0 -2.1100 0.0000 0.0000 N 0 0 0 0 0 0 -1.2600 0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 1.4600 0.0000 C 0 0 0 0 0 0 -2.1100 1.9500 0.0000 C 0 0 0 0 0 0 -2.1100 2.9200 0.0000 O 0 0 0 0 0 0 0.4200 1.4600 0.0000 N 0 0 0 0 0 0 0.4200 0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 N 0 0 0 0 0 0 1.2600 0.0000 0.0000 N 0 0 0 0 0 0 1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 0.4200 -1.4600 0.0000 C 0 0 0 0 0 0 0.4200 -2.4300 0.0000 C 0 0 0 0 0 0 1.2600 -2.9200 0.0000 C 0 0 0 0 0 0 2.1100 -2.4300 0.0000 C 0 0 0 0 0 0 2.1100 -1.4600 0.0000 C 0 0 0 0 0 0 1.2600 1.9500 0.0000 C 0 0 0 0 0 0 2.1100 1.4600 0.0000 C 0 0 0 0 0 0 2.9500 1.9500 0.0000 C 0 0 0 0 0 0 3.7900 1.4600 0.0000 O 0 0 0 0 0 0 2.1100 0.4900 0.0000 O 0 0 0 0 0 0 -2.1100 -0.9700 0.0000 C 0 0 0 0 0 0 -3.7900 0.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 23 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 18 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 19 20 1 0 19 22 1 0 20 21 1 0 M END > (8902) R917184 > (8902) C15H23N5O4 > (8902) 337.37890625 > (8902) > (8902) 112 > (8902) F > (8902) 4 > (8902) MyriaScreenII > (8902) http://myriascreen.com/ > (8902) [nH]1c(n(c2c(c1=O)n(c(n2)NC1CCCCC1)CC(CO)O)C)=O > (8902) 7-(2,3-dihydroxypropyl)-8-(cyclohexylamino)-3-methyl-1,3,7-trihydropurine-2,6- dione > (8902) 9 > (8902) 4 > (8902) 6 > (8902) -3.03851437568665 > (8902) -0.729351818561554 > (8902) 4 > (8902) 4 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7300 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.7300 0.0000 N 0 0 0 0 0 0 1.6800 1.2100 0.0000 C 0 0 0 0 0 0 2.5100 0.7300 0.0000 C 0 0 0 0 0 0 3.3500 1.2100 0.0000 C 0 0 0 0 0 0 1.6800 -0.7300 0.0000 S 0 0 0 0 0 0 1.6800 -1.6900 0.0000 C 0 0 0 0 0 0 2.5100 -2.1800 0.0000 C 0 0 0 0 0 0 3.3500 -1.6900 0.0000 C 0 0 0 0 0 0 0.8400 -2.1800 0.0000 C 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 N 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 0.7300 0.0000 N 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -1.6800 2.1800 0.0000 O 0 0 0 0 0 0 -3.3500 1.2100 0.0000 C 0 0 0 0 0 0 -3.3500 -0.7300 0.0000 O 0 0 0 0 0 0 -1.6800 -1.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (8903) R917664 > (8903) C14H20N4O2S > (8903) 308.404571533203 > (8903) > (8903) 112 > (8903) G > (8903) 4 > (8903) MyriaScreenII > (8903) http://myriascreen.com/ > (8903) c12c(nc(n2CC=C)SC(CC)C)n(c(n(c1=O)C)=O)C > (8903) 1,3-dimethyl-8-(methylpropylthio)-7-prop-2-enyl-1,3,7-trihydropurine-2,6-dione > (8903) 6 > (8903) 4 > (8903) 5 > (8903) -4.32110118865967 > (8903) 2.90825414657593 > (8903) 2 > (8903) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9600 0.0000 N 0 0 0 0 0 0 0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.8300 0.4800 0.0000 N 0 0 0 0 0 0 1.6700 0.9600 0.0000 C 0 0 0 0 0 0 1.6700 1.9300 0.0000 C 0 0 0 0 0 0 2.5000 2.4100 0.0000 C 0 0 0 0 0 0 0.8300 2.4100 0.0000 C 0 0 0 0 0 0 1.3300 -0.7700 0.0000 Br 0 0 0 0 0 0 -1.6700 -0.9600 0.0000 N 0 0 0 0 0 0 -2.5000 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 0.4800 0.0000 N 0 0 0 0 0 0 -1.6700 0.9600 0.0000 C 0 0 0 0 0 0 -1.6700 1.9300 0.0000 O 0 0 0 0 0 0 -3.3400 0.9600 0.0000 C 0 0 0 0 0 0 -3.3400 -0.9600 0.0000 O 0 0 0 0 0 0 -1.6700 -1.9300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 11 12 1 0 11 18 1 0 12 13 1 0 12 17 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (8904) R917907 > (8904) C11H13BrN4O2 > (8904) 313.153991699219 > (8904) > (8904) 112 > (8904) H > (8904) 4 > (8904) MyriaScreenII > (8904) http://myriascreen.com/ > (8904) c12c(nc(n2CC(=C)C)Br)n(c(n(c1=O)C)=O)C > (8904) 8-bromo-1,3-dimethyl-7-(2-methylprop-2-enyl)-1,3,7-trihydropurine-2,6-dione > (8904) 6 > (8904) 4 > (8904) 2 > (8904) -3.73858213424683 > (8904) 1.81222903728485 > (8904) 2 > (8904) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -1.6800 0.3700 0.0000 C 0 0 0 0 0 0 -1.6800 -0.6000 0.0000 C 0 0 0 0 0 0 -0.8400 -1.0800 0.0000 N 0 0 0 0 0 0 0.0000 -0.6000 0.0000 C 0 0 0 0 0 0 0.0000 0.3700 0.0000 N 0 0 0 0 0 0 0.4800 1.2100 0.0000 C 0 0 0 0 0 0 1.4500 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 2.0500 0.0000 C 0 0 0 0 0 0 0.8400 -1.0800 0.0000 N 0 0 0 0 0 0 1.6800 -0.6000 0.0000 C 0 0 0 0 0 0 2.5200 -1.0800 0.0000 C 0 0 0 0 0 0 3.3600 -0.6000 0.0000 N 0 0 0 0 0 0 4.2000 -1.0800 0.0000 C 0 0 0 0 0 0 3.3600 0.3700 0.0000 C 0 0 0 0 0 0 -2.5200 -1.0800 0.0000 N 0 0 0 0 0 0 -3.3600 -0.6000 0.0000 C 0 0 0 0 0 0 -3.3600 0.3700 0.0000 N 0 0 0 0 0 0 -2.5200 0.8600 0.0000 C 0 0 0 0 0 0 -2.5200 1.8300 0.0000 O 0 0 0 0 0 0 -4.2000 0.8600 0.0000 C 0 0 0 0 0 0 -4.2000 -1.0800 0.0000 O 0 0 0 0 0 0 -2.5200 -2.0500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 15 16 1 0 15 22 1 0 16 17 1 0 16 21 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (8905) R918628 > (8905) C14H24N6O2 > (8905) 308.3837890625 > (8905) > (8905) 112 > (8905) A > (8905) 5 > (8905) MyriaScreenII > (8905) http://myriascreen.com/ > (8905) c12c(nc(n2C(C)C)NCCN(C)C)n(c(n(c1=O)C)=O)C > (8905) 8-{[2-(dimethylamino)ethyl]amino}-1,3-dimethyl-7-(methylethyl)-1,3,7-trihydrop urine-2,6-dione > (8905) 8 > (8905) 4 > (8905) 3 > (8905) -3.49827742576599 > (8905) 0.265859335660934 > (8905) 2 > (8905) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -2.8200 0.4700 0.0000 N 0 0 0 0 0 0 -2.8200 -0.4700 0.0000 C 0 0 0 0 0 0 -2.0200 -0.9300 0.0000 N 0 0 0 0 0 0 -1.2100 -0.4700 0.0000 C 0 0 0 0 0 0 -1.2100 0.4700 0.0000 C 0 0 0 0 0 0 -2.0200 0.9300 0.0000 C 0 0 0 0 0 0 -2.0200 1.8600 0.0000 O 0 0 0 0 0 0 0.4000 0.4700 0.0000 N 0 0 0 0 0 0 0.4000 -0.4700 0.0000 C 0 0 0 0 0 0 -0.4000 -0.9300 0.0000 N 0 0 0 0 0 0 1.2100 -0.9300 0.0000 O 0 0 0 0 0 0 2.0200 -0.4700 0.0000 C 0 0 0 0 0 0 2.0200 0.4700 0.0000 C 0 0 0 0 0 0 2.8200 -0.9300 0.0000 C 0 0 0 0 0 0 3.6300 -0.4700 0.0000 O 0 0 0 0 0 0 -2.0200 -1.8600 0.0000 C 0 0 0 0 0 0 -3.6300 -0.9300 0.0000 O 0 0 0 0 0 0 -3.6300 0.9300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 3 16 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 13 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 M END > (8906) R918970 > (8906) C10H12N4O4 > (8906) 252.229843139648 > (8906) > (8906) 112 > (8906) B > (8906) 5 > (8906) MyriaScreenII > (8906) http://myriascreen.com/ > (8906) n1(c(n(c2c(c1=O)n1c(n2)OC(C1)CO)C)=O)C > (8906) 7-(hydroxymethyl)-1,3-dimethyl-1,3,5-trihydro-6H,7H-1,3-oxazolidino[3,2-h]puri ne-2,4-dione > (8906) 8 > (8906) 4 > (8906) 2 > (8906) -2.59277582168579 > (8906) -1.34490537643433 > (8906) 4 > (8906) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.6100 0.0000 C 0 0 0 0 0 0 -0.8400 -0.3600 0.0000 C 0 0 0 0 0 0 0.0000 -0.8400 0.0000 N 0 0 0 0 0 0 0.8400 -0.3600 0.0000 C 0 0 0 0 0 0 0.8400 0.6100 0.0000 N 0 0 0 0 0 0 1.3300 1.4600 0.0000 C 0 0 0 0 0 0 2.3000 1.4600 0.0000 C 0 0 0 0 0 0 0.8400 2.3000 0.0000 C 0 0 0 0 0 0 1.6800 -0.8400 0.0000 N 0 0 0 0 0 0 1.6800 -1.8100 0.0000 C 0 0 0 0 0 0 2.5200 -2.3000 0.0000 C 0 0 0 0 0 0 3.3600 -1.8100 0.0000 C 0 0 0 0 0 0 3.3600 -0.8400 0.0000 C 0 0 0 0 0 0 2.5200 -0.3500 0.0000 C 0 0 0 0 0 0 -1.6800 -0.8400 0.0000 N 0 0 0 0 0 0 -2.5200 -0.3600 0.0000 C 0 0 0 0 0 0 -2.5200 0.6100 0.0000 N 0 0 0 0 0 0 -1.6800 1.1000 0.0000 C 0 0 0 0 0 0 -1.6800 2.0700 0.0000 O 0 0 0 0 0 0 -3.3600 1.1000 0.0000 C 0 0 0 0 0 0 -3.3600 -0.8400 0.0000 O 0 0 0 0 0 0 -1.6800 -1.8100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 15 22 1 0 16 17 1 0 16 21 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (8907) R919799 > (8907) C15H23N5O2 > (8907) 305.380126953125 > (8907) > (8907) 112 > (8907) C > (8907) 5 > (8907) MyriaScreenII > (8907) http://myriascreen.com/ > (8907) c12c(nc(n2C(C)C)N2CCCCC2)n(c(n(c1=O)C)=O)C > (8907) 1,3-dimethyl-7-(methylethyl)-8-piperidyl-1,3,7-trihydropurine-2,6-dione > (8907) 7 > (8907) 4 > (8907) 1 > (8907) -4.13963174819946 > (8907) 2.20258951187134 > (8907) 2 > (8907) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.6200 0.0000 C 0 0 0 0 0 0 -0.8400 -0.3500 0.0000 C 0 0 0 0 0 0 0.0000 -0.8400 0.0000 N 0 0 0 0 0 0 0.8400 -0.3500 0.0000 C 0 0 0 0 0 0 0.8400 0.6200 0.0000 N 0 0 0 0 0 0 1.3300 1.4600 0.0000 C 0 0 0 0 0 0 2.3000 1.4600 0.0000 C 0 0 0 0 0 0 0.8400 2.3000 0.0000 C 0 0 0 0 0 0 1.6800 -0.8400 0.0000 N 0 0 0 0 0 0 1.6800 -1.8100 0.0000 C 0 0 0 0 0 0 2.5200 -2.3000 0.0000 C 0 0 0 0 0 0 3.3600 -1.8100 0.0000 O 0 0 0 0 0 0 3.3600 -0.8400 0.0000 C 0 0 0 0 0 0 2.5200 -0.3500 0.0000 C 0 0 0 0 0 0 -1.6800 -0.8400 0.0000 N 0 0 0 0 0 0 -2.5200 -0.3500 0.0000 C 0 0 0 0 0 0 -2.5200 0.6200 0.0000 N 0 0 0 0 0 0 -1.6800 1.1000 0.0000 C 0 0 0 0 0 0 -1.6800 2.0700 0.0000 O 0 0 0 0 0 0 -3.3600 1.1000 0.0000 C 0 0 0 0 0 0 -3.3600 -0.8400 0.0000 O 0 0 0 0 0 0 -1.6800 -1.8100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 15 22 1 0 16 17 1 0 16 21 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (8908) R919977 > (8908) C14H21N5O3 > (8908) 307.352630615234 > (8908) > (8908) 112 > (8908) D > (8908) 5 > (8908) MyriaScreenII > (8908) http://myriascreen.com/ > (8908) c12c(nc(n2C(C)C)N2CCOCC2)n(c(n(c1=O)C)=O)C > (8908) 1,3-dimethyl-7-(methylethyl)-8-morpholin-4-yl-1,3,7-trihydropurine-2,6-dione > (8908) 8 > (8908) 4 > (8908) 1 > (8908) -3.60037136077881 > (8908) 0.495618730783463 > (8908) 3 > (8908) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.6200 0.0000 C 0 0 0 0 0 0 -0.8400 -0.3600 0.0000 C 0 0 0 0 0 0 0.0000 -0.8400 0.0000 N 0 0 0 0 0 0 0.8400 -0.3600 0.0000 C 0 0 0 0 0 0 0.8400 0.6200 0.0000 N 0 0 0 0 0 0 1.3300 1.4600 0.0000 C 0 0 0 0 0 0 2.3000 1.4600 0.0000 C 0 0 0 0 0 0 2.7900 2.3000 0.0000 C 0 0 0 0 0 0 2.7900 0.6200 0.0000 O 0 0 0 0 0 0 0.8400 2.3000 0.0000 C 0 0 0 0 0 0 1.6800 -0.8400 0.0000 N 0 0 0 0 0 0 2.5300 -0.3600 0.0000 C 0 0 0 0 0 0 3.3700 -0.8400 0.0000 C 0 0 0 0 0 0 3.3700 -1.8100 0.0000 C 0 0 0 0 0 0 2.5300 -2.3000 0.0000 C 0 0 0 0 0 0 1.6800 -1.8100 0.0000 C 0 0 0 0 0 0 -1.6800 -0.8400 0.0000 N 0 0 0 0 0 0 -2.5300 -0.3600 0.0000 C 0 0 0 0 0 0 -2.5300 0.6200 0.0000 N 0 0 0 0 0 0 -1.6800 1.1000 0.0000 C 0 0 0 0 0 0 -1.6800 2.0800 0.0000 O 0 0 0 0 0 0 -3.3700 1.1000 0.0000 C 0 0 0 0 0 0 -3.3700 -0.8400 0.0000 O 0 0 0 0 0 0 -1.6800 -1.8100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 7 9 2 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 17 24 1 0 18 19 1 0 18 23 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (8909) R920142 > (8909) C16H23N5O3 > (8909) 333.390533447266 > (8909) > (8909) 112 > (8909) E > (8909) 5 > (8909) MyriaScreenII > (8909) http://myriascreen.com/ > (8909) c12c(nc(n2C(C(C)=O)C)N2CCCCC2)n(c(n(c1=O)C)=O)C > (8909) 1,3-dimethyl-7-(1-methyl-2-oxopropyl)-8-piperidyl-1,3,7-trihydropurine-2,6-dio ne > (8909) 8 > (8909) 4 > (8909) 2 > (8909) -3.83555769920349 > (8909) 0.802421748638153 > (8909) 3 > (8909) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.2800 -0.4700 0.0000 C 0 0 0 0 0 0 -1.2800 -1.4400 0.0000 C 0 0 0 0 0 0 -0.4400 -1.9200 0.0000 N 0 0 0 0 0 0 0.4000 -1.4400 0.0000 C 0 0 0 0 0 0 0.4000 -0.4700 0.0000 N 0 0 0 0 0 0 0.8900 0.3700 0.0000 C 0 0 0 0 0 0 1.8600 0.3700 0.0000 C 0 0 0 0 0 0 2.3400 1.2100 0.0000 N 0 0 0 0 0 0 3.3100 1.2100 0.0000 C 0 0 0 0 0 0 3.7900 2.0500 0.0000 C 0 0 0 0 0 0 3.3100 2.8900 0.0000 C 0 0 0 0 0 0 2.3400 2.8900 0.0000 C 0 0 0 0 0 0 1.8600 2.0500 0.0000 C 0 0 0 0 0 0 -2.1200 -1.9200 0.0000 N 0 0 0 0 0 0 -2.9500 -1.4400 0.0000 C 0 0 0 0 0 0 -2.9600 -0.4700 0.0000 N 0 0 0 0 0 0 -2.1200 0.0200 0.0000 C 0 0 0 0 0 0 -2.1200 0.9900 0.0000 O 0 0 0 0 0 0 -3.7900 0.0200 0.0000 C 0 0 0 0 0 0 -3.7900 -1.9200 0.0000 O 0 0 0 0 0 0 -2.1200 -2.8900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (8910) R920215 > (8910) C14H21N5O2 > (8910) 291.353240966797 > (8910) > (8910) 112 > (8910) F > (8910) 5 > (8910) MyriaScreenII > (8910) http://myriascreen.com/ > (8910) c12c(ncn2CCN2CCCCC2)n(c(n(c1=O)C)=O)C > (8910) 1,3-dimethyl-7-(2-piperidylethyl)-1,3,7-trihydropurine-2,6-dione > (8910) 7 > (8910) 4 > (8910) 2 > (8910) -3.73994398117065 > (8910) 1.15360510349274 > (8910) 2 > (8910) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.3700 0.0000 C 0 0 0 0 0 0 -0.8400 -0.5900 0.0000 C 0 0 0 0 0 0 0.0000 -1.0800 0.0000 N 0 0 0 0 0 0 0.8400 -0.5900 0.0000 C 0 0 0 0 0 0 0.8400 0.3700 0.0000 N 0 0 0 0 0 0 1.3200 1.2100 0.0000 C 0 0 0 0 0 0 2.2800 1.2100 0.0000 C 0 0 0 0 0 0 0.8400 2.0400 0.0000 C 0 0 0 0 0 0 1.6700 -1.0800 0.0000 N 0 0 0 0 0 0 2.5100 -0.5900 0.0000 C 0 0 0 0 0 0 3.3400 -1.0800 0.0000 C 0 0 0 0 0 0 -1.6700 -1.0800 0.0000 N 0 0 0 0 0 0 -2.5100 -0.5900 0.0000 C 0 0 0 0 0 0 -2.5100 0.3700 0.0000 N 0 0 0 0 0 0 -1.6700 0.8500 0.0000 C 0 0 0 0 0 0 -1.6700 1.8200 0.0000 O 0 0 0 0 0 0 -3.3400 0.8500 0.0000 C 0 0 0 0 0 0 -3.3400 -1.0800 0.0000 O 0 0 0 0 0 0 -1.6700 -2.0400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 1 0 9 10 1 0 10 11 1 0 12 13 1 0 12 19 1 0 13 14 1 0 13 18 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (8911) R920274 > (8911) C12H19N5O2 > (8911) 265.315368652344 > (8911) > (8911) 112 > (8911) G > (8911) 5 > (8911) MyriaScreenII > (8911) http://myriascreen.com/ > (8911) c12c(nc(n2C(C)C)NCC)n(c(n(c1=O)C)=O)C > (8911) 8-(ethylamino)-1,3-dimethyl-7-(methylethyl)-1,3,7-trihydropurine-2,6-dione > (8911) 7 > (8911) 4 > (8911) 2 > (8911) -3.42453670501709 > (8911) 0.848572909832001 > (8911) 2 > (8911) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.0300 -0.0500 0.0000 C 0 0 0 0 0 0 -1.0300 -1.0100 0.0000 C 0 0 0 0 0 0 -0.1900 -1.4900 0.0000 N 0 0 0 0 0 0 0.6400 -1.0100 0.0000 C 0 0 0 0 0 0 0.6400 -0.0500 0.0000 N 0 0 0 0 0 0 1.1200 0.7900 0.0000 C 0 0 0 0 0 0 2.0900 0.7900 0.0000 C 0 0 0 0 0 0 2.5700 1.6200 0.0000 C 0 0 0 0 0 0 3.5400 1.6200 0.0000 O 0 0 0 0 0 0 2.0900 2.4600 0.0000 O 0 0 0 0 0 0 1.4800 -1.4900 0.0000 Br 0 0 0 0 0 0 -1.8600 -1.4900 0.0000 N 0 0 0 0 0 0 -2.7000 -1.0100 0.0000 C 0 0 0 0 0 0 -2.7000 -0.0500 0.0000 N 0 0 0 0 0 0 -1.8700 0.4300 0.0000 C 0 0 0 0 0 0 -1.8700 1.4000 0.0000 O 0 0 0 0 0 0 -3.5400 0.4400 0.0000 C 0 0 0 0 0 0 -3.5400 -1.4900 0.0000 O 0 0 0 0 0 0 -1.8600 -2.4600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 12 13 1 0 12 19 1 0 13 14 1 0 13 18 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (8912) R920282 > (8912) C10H11BrN4O4 > (8912) 331.125885009766 > (8912) > (8912) 112 > (8912) H > (8912) 5 > (8912) MyriaScreenII > (8912) http://myriascreen.com/ > (8912) c12c(nc(n2CCC(O)=O)Br)n(c(n(c1=O)C)=O)C > (8912) 3-(8-bromo-1,3-dimethyl-2,6-dioxo-1,3,7-trihydropurin-7-yl)propanoic acid > (8912) 8 > (8912) 4 > (8912) 4 > (8912) -3.08711552619934 > (8912) 0.100884258747101 > (8912) 4 > (8912) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.2800 -0.4700 0.0000 C 0 0 0 0 0 0 -1.2800 -1.4400 0.0000 C 0 0 0 0 0 0 -0.4400 -1.9300 0.0000 N 0 0 0 0 0 0 0.4000 -1.4400 0.0000 C 0 0 0 0 0 0 0.4000 -0.4700 0.0000 N 0 0 0 0 0 0 0.8900 0.3700 0.0000 C 0 0 0 0 0 0 1.8600 0.3700 0.0000 C 0 0 0 0 0 0 2.3500 1.2200 0.0000 C 0 0 0 0 0 0 3.3200 1.2200 0.0000 C 0 0 0 0 0 0 3.8100 2.0600 0.0000 C 0 0 0 0 0 0 3.3200 2.9000 0.0000 C 0 0 0 0 0 0 2.3500 2.9000 0.0000 C 0 0 0 0 0 0 1.8600 2.0600 0.0000 C 0 0 0 0 0 0 1.2500 -1.9300 0.0000 N 0 0 0 0 0 0 2.0900 -1.4400 0.0000 C 0 0 0 0 0 0 2.9300 -1.9300 0.0000 C 0 0 0 0 0 0 -2.1200 -1.9300 0.0000 N 0 0 0 0 0 0 -2.9700 -1.4400 0.0000 C 0 0 0 0 0 0 -2.9700 -0.4700 0.0000 N 0 0 0 0 0 0 -2.1200 0.0200 0.0000 C 0 0 0 0 0 0 -2.1200 0.9900 0.0000 O 0 0 0 0 0 0 -3.8100 0.0200 0.0000 C 0 0 0 0 0 0 -3.8100 -1.9300 0.0000 O 0 0 0 0 0 0 -2.1200 -2.9000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 17 18 1 0 17 24 1 0 18 19 1 0 18 23 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (8913) R920592 > (8913) C17H21N5O2 > (8913) 327.38623046875 > (8913) > (8913) 112 > (8913) A > (8913) 6 > (8913) MyriaScreenII > (8913) http://myriascreen.com/ > (8913) c12c(nc(n2CCc2ccccc2)NCC)n(c(n(c1=O)C)=O)C > (8913) 8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-1,3,7-trihydropurine-2,6-dione > (8913) 7 > (8913) 4 > (8913) 3 > (8913) -4.20885133743286 > (8913) 2.32422804832459 > (8913) 2 > (8913) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1100 0.4900 0.0000 C 0 0 0 0 0 0 -2.1100 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 -0.9700 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 N 0 0 0 0 0 0 0.0700 1.3300 0.0000 C 0 0 0 0 0 0 1.0400 1.3300 0.0000 C 0 0 0 0 0 0 0.4200 -0.9700 0.0000 S 0 0 0 0 0 0 1.2600 -0.4900 0.0000 C 0 0 0 0 0 0 2.1100 -0.9700 0.0000 C 0 0 0 0 0 0 2.9500 -0.4900 0.0000 N 0 0 0 0 0 0 3.7900 -0.9700 0.0000 C 0 0 0 0 0 0 4.6300 -0.4900 0.0000 C 0 0 0 0 0 0 4.6300 0.4900 0.0000 O 0 0 0 0 0 0 3.7900 0.9700 0.0000 C 0 0 0 0 0 0 2.9500 0.4900 0.0000 C 0 0 0 0 0 0 -2.9500 -0.9700 0.0000 N 0 0 0 0 0 0 -3.7900 -0.4900 0.0000 C 0 0 0 0 0 0 -3.7900 0.4900 0.0000 N 0 0 0 0 0 0 -2.9500 0.9700 0.0000 C 0 0 0 0 0 0 -2.9500 1.9400 0.0000 O 0 0 0 0 0 0 -4.6300 0.9700 0.0000 C 0 0 0 0 0 0 -4.6300 -0.9700 0.0000 O 0 0 0 0 0 0 -2.9500 -1.9400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 17 24 1 0 18 19 1 0 18 23 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (8914) R920606 > (8914) C15H23N5O3S > (8914) 353.445526123047 > (8914) > (8914) 112 > (8914) B > (8914) 6 > (8914) MyriaScreenII > (8914) http://myriascreen.com/ > (8914) c12c(nc(n2CC)SCCN2CCOCC2)n(c(n(c1=O)C)=O)C > (8914) 7-ethyl-1,3-dimethyl-8-(2-morpholin-4-ylethylthio)-1,3,7-trihydropurine-2,6-di one > (8914) 8 > (8914) 4 > (8914) 4 > (8914) -3.85670304298401 > (8914) 0.709277153015137 > (8914) 3 > (8914) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.6200 0.0000 C 0 0 0 0 0 0 -0.8400 -0.3500 0.0000 C 0 0 0 0 0 0 0.0000 -0.8400 0.0000 N 0 0 0 0 0 0 0.8400 -0.3500 0.0000 C 0 0 0 0 0 0 0.8400 0.6200 0.0000 N 0 0 0 0 0 0 1.3300 1.4600 0.0000 C 0 0 0 0 0 0 2.3000 1.4600 0.0000 C 0 0 0 0 0 0 2.7800 2.3000 0.0000 C 0 0 0 0 0 0 2.7800 0.6100 0.0000 O 0 0 0 0 0 0 0.8400 2.3000 0.0000 C 0 0 0 0 0 0 1.6800 -0.8400 0.0000 N 0 0 0 0 0 0 1.6800 -1.8100 0.0000 C 0 0 0 0 0 0 2.5200 -2.3000 0.0000 C 0 0 0 0 0 0 2.5200 -0.3500 0.0000 C 0 0 0 0 0 0 3.3600 -0.8400 0.0000 C 0 0 0 0 0 0 -1.6800 -0.8400 0.0000 N 0 0 0 0 0 0 -2.5200 -0.3500 0.0000 C 0 0 0 0 0 0 -2.5200 0.6200 0.0000 N 0 0 0 0 0 0 -1.6800 1.1000 0.0000 C 0 0 0 0 0 0 -1.6800 2.0700 0.0000 O 0 0 0 0 0 0 -3.3600 1.1000 0.0000 C 0 0 0 0 0 0 -3.3600 -0.8400 0.0000 O 0 0 0 0 0 0 -1.6800 -1.8100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 7 9 2 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 16 17 1 0 16 23 1 0 17 18 1 0 17 22 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (8915) R920673 > (8915) C15H23N5O3 > (8915) 321.379516601563 > (8915) > (8915) 112 > (8915) C > (8915) 6 > (8915) MyriaScreenII > (8915) http://myriascreen.com/ > (8915) c12c(nc(n2C(C(C)=O)C)N(CC)CC)n(c(n(c1=O)C)=O)C > (8915) 8-(diethylamino)-1,3-dimethyl-7-(1-methyl-2-oxopropyl)-1,3,7-trihydropurine-2, 6-dione > (8915) 8 > (8915) 4 > (8915) 4 > (8915) -3.70221447944641 > (8915) 0.515232801437378 > (8915) 3 > (8915) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.3000 0.3700 0.0000 C 0 0 0 0 0 0 -0.3000 -0.5900 0.0000 C 0 0 0 0 0 0 0.5300 -1.0700 0.0000 N 0 0 0 0 0 0 1.3600 -0.5900 0.0000 C 0 0 0 0 0 0 1.3600 0.3700 0.0000 N 0 0 0 0 0 0 1.8400 1.2000 0.0000 C 0 0 0 0 0 0 2.8000 1.2000 0.0000 C 0 0 0 0 0 0 1.3600 2.0300 0.0000 C 0 0 0 0 0 0 2.1900 -1.0700 0.0000 N 0 0 0 0 0 0 -1.1400 -1.0700 0.0000 N 0 0 0 0 0 0 -1.9700 -0.5900 0.0000 C 0 0 0 0 0 0 -1.9700 0.3700 0.0000 N 0 0 0 0 0 0 -1.1400 0.8500 0.0000 C 0 0 0 0 0 0 -1.1400 1.8100 0.0000 O 0 0 0 0 0 0 -2.8000 0.8500 0.0000 C 0 0 0 0 0 0 -2.8000 -1.0700 0.0000 O 0 0 0 0 0 0 -1.1400 -2.0300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 1 0 10 11 1 0 10 17 1 0 11 12 1 0 11 16 2 0 12 13 1 0 12 15 1 0 13 14 2 0 M END > (8916) R920797 > (8916) C10H15N5O2 > (8916) 237.261596679688 > (8916) > (8916) 112 > (8916) D > (8916) 6 > (8916) MyriaScreenII > (8916) http://myriascreen.com/ > (8916) c12c(nc(n2C(C)C)N)n(c(n(c1=O)C)=O)C > (8916) 8-amino-1,3-dimethyl-7-(methylethyl)-1,3,7-trihydropurine-2,6-dione > (8916) 7 > (8916) 4 > (8916) 1 > (8916) -3.18024802207947 > (8916) 0.698368847370148 > (8916) 2 > (8916) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.0400 0.6200 0.0000 C 0 0 0 0 0 0 -1.0400 -0.3600 0.0000 C 0 0 0 0 0 0 -0.2000 -0.8400 0.0000 N 0 0 0 0 0 0 0.6500 -0.3600 0.0000 C 0 0 0 0 0 0 0.6500 0.6200 0.0000 N 0 0 0 0 0 0 1.1300 1.4600 0.0000 C 0 0 0 0 0 0 2.1100 1.4600 0.0000 C 0 0 0 0 0 0 2.5900 2.3000 0.0000 C 0 0 0 0 0 0 3.5600 2.3000 0.0000 O 0 0 0 0 0 0 2.5900 0.6200 0.0000 O 0 0 0 0 0 0 1.4900 -0.8400 0.0000 N 0 0 0 0 0 0 1.4900 -1.8100 0.0000 C 0 0 0 0 0 0 2.3300 -2.3000 0.0000 C 0 0 0 0 0 0 3.1700 -1.8100 0.0000 C 0 0 0 0 0 0 3.1700 -0.8400 0.0000 C 0 0 0 0 0 0 2.3300 -0.3600 0.0000 C 0 0 0 0 0 0 -1.8800 -0.8400 0.0000 N 0 0 0 0 0 0 -2.7200 -0.3600 0.0000 C 0 0 0 0 0 0 -2.7200 0.6200 0.0000 N 0 0 0 0 0 0 -1.8800 1.1000 0.0000 C 0 0 0 0 0 0 -1.8800 2.0800 0.0000 O 0 0 0 0 0 0 -3.5600 1.1000 0.0000 C 0 0 0 0 0 0 -3.5600 -0.8400 0.0000 O 0 0 0 0 0 0 -1.8800 -1.8100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 10 1 0 8 9 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 17 24 1 0 18 19 1 0 18 23 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (8917) R920886 > (8917) C15H23N5O4 > (8917) 337.37890625 > (8917) > (8917) 112 > (8917) E > (8917) 6 > (8917) MyriaScreenII > (8917) http://myriascreen.com/ > (8917) c12c(nc(n2CC(CO)O)N2CCCCC2)n(c(n(c1=O)C)=O)C > (8917) 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-piperidyl-1,3,7-trihydropurine-2,6-dion e > (8917) 9 > (8917) 4 > (8917) 5 > (8917) -3.27207684516907 > (8917) -0.549831092357636 > (8917) 4 > (8917) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 N 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 S 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.7500 0.0000 C 0 0 0 0 0 0 -4.3300 1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 N 0 0 0 0 0 0 0.0000 -1.2500 0.0000 O 0 0 0 0 0 0 4.3300 0.2500 0.0000 F 0 0 0 0 0 0 4.3300 -1.7500 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 18 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (8918) R944203 > (8918) C13H10F2N2OS > (8918) 280.298095703125 > (8918) > (8918) 112 > (8918) F > (8918) 6 > (8918) MyriaScreenII > (8918) http://myriascreen.com/ > (8918) c1(c(cc(cc1)NC(CSc1ccccn1)=O)F)F > (8918) N-(3,4-difluorophenyl)-2-(2-pyridylthio)acetamide > (8918) 3 > (8918) 4 > (8918) 3 > (8918) -3.92282247543335 > (8918) 2.97905111312866 > (8918) 1 > (8918) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 N 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 O 0 0 0 0 0 0 3.0300 -1.5000 0.0000 O 0 0 0 0 0 0 0.4300 1.0000 0.0000 O 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 F 0 0 0 0 0 0 -3.9000 1.5000 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 3 4 2 0 3 15 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 M END > (8919) R944521 > (8919) C10H9BrFNO3 > (8919) 290.088806152344 > (8919) > (8919) 112 > (8919) G > (8919) 6 > (8919) MyriaScreenII > (8919) http://myriascreen.com/ > (8919) c1(cc(c(cc1)NC(CCC(O)=O)=O)F)Br > (8919) 3-[N-(4-bromo-2-fluorophenyl)carbamoyl]propanoic acid > (8919) 4 > (8919) 4 > (8919) 4 > (8919) -3.27144289016724 > (8919) 1.85731494426727 > (8919) 3 > (8919) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -3.0000 0.0000 N 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 1.7300 2.0000 0.0000 O 0 0 0 0 0 0 2.6000 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 O 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 3.4600 -3.0000 0.0000 C 0 0 0 0 0 0 3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -3.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -3.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 O 0 0 0 0 0 0 -3.4600 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 27 1 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 2 0 4 20 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 23 24 1 0 24 25 1 0 24 26 1 0 24 29 1 0 26 27 1 0 27 28 2 0 M END > (8920) R946680 > (8920) C24H29NO4 > (8920) 395.498596191406 > (8920) > (8920) 112 > (8920) H > (8920) 6 > (8920) MyriaScreenII > (8920) http://myriascreen.com/ > (8920) C12=C(NC3=C(C1c1cc(c(cc1)O)OC)C(=O)CC(C3)(C)C)CC(C)(CC2=O)C > (8920) 9-(4-hydroxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-2,3,4,5,6,7,9,10-octahydroac ridine-1,8-dione > (8920) 5 > (8920) 4 > (8920) 3 > (8920) -5.25111961364746 > (8920) 5.05768203735352 > (8920) 4 > (8920) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 1.1100 1.1800 0.0000 C 0 0 0 0 0 0 1.1100 2.1800 0.0000 C 0 0 0 0 0 0 1.9700 2.6800 0.0000 C 0 0 0 0 0 0 2.8400 2.1800 0.0000 C 0 0 0 0 0 0 2.8400 1.1800 0.0000 C 0 0 0 0 0 0 1.9700 0.6800 0.0000 N 0 0 0 0 0 0 0.1600 2.4900 0.0000 C 0 0 0 0 0 0 -0.2400 3.4500 0.0000 C 0 0 0 0 0 0 -0.4300 1.6800 0.0000 N 0 0 0 0 0 0 0.1600 0.8700 0.0000 N 0 0 0 0 0 0 -0.3400 0.0100 0.0000 C 0 0 0 0 0 0 -1.3400 0.0100 0.0000 C 0 0 0 0 0 0 -1.8400 -0.8500 0.0000 C 0 0 0 0 0 0 -1.3400 -1.7200 0.0000 C 0 0 0 0 0 0 -0.3400 -1.7200 0.0000 C 0 0 0 0 0 0 0.1600 -0.8500 0.0000 C 0 0 0 0 0 0 -1.8400 -2.5800 0.0000 C 0 0 0 0 0 0 -1.3400 -3.4500 0.0000 O 0 0 0 0 0 0 -2.8400 -2.5800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 2 0 M END > (8921) ST089021 > (8921) C14H11N3O2 > (8921) 253.260360717773 > (8921) FREE > (8921) 112 > (8921) A > (8921) 7 > (8921) MyriaScreenII > (8921) http://myriascreen.com/ > (8921) c12ncccc1c(nn2c1ccc(cc1)C(O)=O)C > (8921) 4-(3-methylpyrazolo[5,4-b]pyridinyl)benzoic acid > (8921) 5 > (8921) 4 > (8921) 1 > (8921) -3.9796347618103 > (8921) 3.11963200569153 > (8921) 2 > (8921) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.1300 -1.4300 0.0000 C 0 0 0 0 0 0 -2.1300 -1.4300 0.0000 C 0 0 0 0 0 0 -2.6300 -0.5700 0.0000 C 0 0 0 0 0 0 -2.1300 0.3000 0.0000 C 0 0 0 0 0 0 -1.1300 0.3000 0.0000 C 0 0 0 0 0 0 -0.6300 -0.5700 0.0000 C 0 0 0 0 0 0 0.3700 -0.5700 0.0000 C 0 0 0 0 0 0 0.9500 0.2400 0.0000 C 0 0 0 0 0 0 1.9000 -0.0700 0.0000 C 0 0 0 0 0 0 2.7700 0.4300 0.0000 C 0 0 0 0 0 0 2.7700 1.4300 0.0000 O 0 0 0 0 0 0 3.6300 -0.0700 0.0000 O 0 0 0 0 0 0 1.9000 -1.0700 0.0000 O 0 0 0 0 0 0 0.9500 -1.3800 0.0000 N 0 0 0 0 0 0 -2.6300 1.1700 0.0000 O 0 0 0 0 0 0 -3.6300 1.1700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 15 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 14 2 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 10 12 2 0 13 14 1 0 15 16 1 0 M END > (8922) ST089025 > (8922) C11H11NO4 > (8922) 221.212677001953 > (8922) FREE > (8922) 112 > (8922) B > (8922) 7 > (8922) MyriaScreenII > (8922) http://myriascreen.com/ > (8922) c1ccc(cc1C=1CC(ON1)C(O)=O)OC > (8922) 3-(3-methoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic acid > (8922) 5 > (8922) 4 > (8922) 4 > (8922) -3.2004861831665 > (8922) 1.59944307804108 > (8922) 4 > (8922) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -3.4400 1.2700 0.0000 C 0 0 0 0 0 0 -2.6200 0.7300 0.0000 C 0 0 0 0 0 0 -2.5300 -0.3200 0.0000 C 0 0 0 0 0 0 -1.6200 -0.5700 0.0000 C 0 0 0 0 0 0 -1.2200 -1.4700 0.0000 N 0 0 0 0 0 0 -1.0200 0.2900 0.0000 N 0 0 0 0 0 0 -0.0300 0.3700 0.0000 C 0 0 0 0 0 0 0.4000 1.2700 0.0000 C 0 0 0 0 0 0 1.3900 1.3500 0.0000 C 0 0 0 0 0 0 1.9800 0.5200 0.0000 C 0 0 0 0 0 0 1.5300 -0.3700 0.0000 C 0 0 0 0 0 0 0.5400 -0.4500 0.0000 C 0 0 0 0 0 0 2.9700 0.5700 0.0000 C 0 0 0 0 0 0 3.4100 1.4700 0.0000 O 0 0 0 0 0 0 3.4400 -0.2800 0.0000 O 0 0 0 0 0 0 -1.6700 1.0600 0.0000 N 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 16 2 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 16 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 2 0 13 15 1 0 M END > (8923) ST089034 > (8923) C11H11N3O2 > (8923) 217.227355957031 > (8923) HCl > (8923) 112 > (8923) C > (8923) 7 > (8923) MyriaScreenII > (8923) http://myriascreen.com/ > (8923) Cc1nn(c(c1)N)c1ccc(C(=O)O)cc1 > (8923) 4-(5-amino-3-methylpyrazolyl)benzoic acid > (8923) 5 > (8923) 4 > (8923) 1 > (8923) -3.59168314933777 > (8923) 3.0069215297699 > (8923) 2 > (8923) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 N 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 N 0 0 0 0 0 0 2.1700 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 N 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -2.1600 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 O 0 0 0 0 0 0 3.0300 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 16 2 0 2 3 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 7 2 0 5 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 M END > (8924) ST089043 > (8924) C10H8N4O2 > (8924) 216.199279785156 > (8924) FREE > (8924) 112 > (8924) D > (8924) 7 > (8924) MyriaScreenII > (8924) http://myriascreen.com/ > (8924) C1(NNc2n(c(c3c(n2)cccc3)=O)C1)=O > (8924) 5-hydro-1H,2H,4H-1,2,4-triazaperhydroino[3,4-b]quinazoline-3,6-dione > (8924) 6 > (8924) 4 > (8924) 0 > (8924) -2.33901882171631 > (8924) -1.25172674655914 > (8924) 2 > (8924) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5100 0.0000 C 0 0 0 0 0 0 1.2900 -0.9900 0.0000 C 0 0 0 0 0 0 1.2900 0.0100 0.0000 C 0 0 0 0 0 0 2.1600 0.5100 0.0000 C 0 0 0 0 0 0 2.1600 1.5000 0.0000 C 0 0 0 0 0 0 1.2900 2.0000 0.0000 C 0 0 0 0 0 0 0.4200 1.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5100 0.0000 C 0 0 0 0 0 0 -0.4400 2.0000 0.0000 O 0 0 0 0 0 0 -0.4400 3.0000 0.0000 C 0 0 0 0 0 0 1.2900 3.0000 0.0000 O 0 0 0 0 0 0 3.0200 2.0000 0.0000 O 0 0 0 0 0 0 3.0200 3.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.5100 0.0000 C 0 0 0 0 0 0 2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 1.2900 -3.0000 0.0000 N 0 0 0 0 0 0 3.0300 -3.0000 0.0000 O 0 0 0 0 0 0 -0.4300 -0.9900 0.0000 C 0 0 0 0 0 0 -1.2900 -1.5100 0.0000 C 0 0 0 0 0 0 -1.3100 -2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -3.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.9900 0.0000 O 0 0 0 0 0 0 -3.0300 -2.4800 0.0000 C 0 0 0 0 0 0 -2.1600 -0.9900 0.0000 O 0 0 0 0 0 0 -3.0200 -1.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 17 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 6 13 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 10 1 0 10 11 1 0 13 14 1 0 15 16 1 0 16 17 1 0 16 18 2 0 19 20 2 0 20 21 1 0 20 25 1 0 21 22 2 0 21 23 1 0 23 24 1 0 25 26 1 0 M END > (8925) ST089053 > (8925) C19H21NO6 > (8925) 359.378875732422 > (8925) FREE > (8925) 112 > (8925) E > (8925) 7 > (8925) MyriaScreenII > (8925) http://myriascreen.com/ > (8925) c12c(C(c3cc(OC)c(c(c3)OC)O)CC(N1)=O)cc(c(c2)OC)OC > (8925) 4-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1,3,4-trihydroquinolin-2-one > (8925) 7 > (8925) 4 > (8925) 5 > (8925) -4.03678417205811 > (8925) 2.45871806144714 > (8925) 6 > (8925) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.4900 0.0000 C 0 0 0 0 0 0 0.0000 -1.4900 0.0000 C 0 0 0 0 0 0 0.8600 -0.9800 0.0000 C 0 0 0 0 0 0 0.8600 0.0200 0.0000 C 0 0 0 0 0 0 -0.0100 0.5100 0.0000 C 0 0 0 0 0 0 -0.0100 1.5100 0.0000 C 0 0 0 0 0 0 0.8600 2.0100 0.0000 C 0 0 0 0 0 0 1.7300 1.5100 0.0000 C 0 0 0 0 0 0 1.7200 0.5100 0.0000 C 0 0 0 0 0 0 0.8600 3.0100 0.0000 O 0 0 0 0 0 0 -0.8700 2.0100 0.0000 O 0 0 0 0 0 0 -1.7400 1.5100 0.0000 C 0 0 0 0 0 0 1.7400 -1.4900 0.0000 C 0 0 0 0 0 0 1.7400 -2.4900 0.0000 C 0 0 0 0 0 0 0.8600 -2.9900 0.0000 N 0 0 0 0 0 0 2.6000 -2.9900 0.0000 O 0 0 0 0 0 0 -0.8600 -0.9900 0.0000 C 0 0 0 0 0 0 -1.7200 -1.4900 0.0000 C 0 0 0 0 0 0 -1.7400 -2.5100 0.0000 C 0 0 0 0 0 0 -0.8600 -2.9900 0.0000 C 0 0 0 0 0 0 -2.6000 -3.0100 0.0000 O 0 0 0 0 0 0 -3.4700 -2.5200 0.0000 C 0 0 0 0 0 0 -2.5900 -0.9900 0.0000 O 0 0 0 0 0 0 -3.4500 -1.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 13 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 10 1 0 8 9 2 0 11 12 1 0 13 14 1 0 14 15 1 0 14 16 2 0 17 18 2 0 18 19 1 0 18 23 1 0 19 20 2 0 19 21 1 0 21 22 1 0 23 24 1 0 M END > (8926) ST089059 > (8926) C18H19NO5 > (8926) 329.352600097656 > (8926) FREE > (8926) 112 > (8926) F > (8926) 7 > (8926) MyriaScreenII > (8926) http://myriascreen.com/ > (8926) c12c(C(c3cc(OC)c(cc3)O)CC(N1)=O)cc(c(c2)OC)OC > (8926) 4-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-1,3,4-trihydroquinolin-2-one > (8926) 6 > (8926) 4 > (8926) 5 > (8926) -4.1649923324585 > (8926) 3.0175302028656 > (8926) 5 > (8926) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.0100 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8500 -0.9800 0.0000 C 0 0 0 0 0 0 -1.7200 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8500 -2.9900 0.0000 C 0 0 0 0 0 0 0.0100 -2.4900 0.0000 C 0 0 0 0 0 0 0.8700 -2.9900 0.0000 N 0 0 0 0 0 0 1.7500 -2.4900 0.0000 C 0 0 0 0 0 0 1.7500 -1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -0.9800 0.0000 C 0 0 0 0 0 0 1.7300 -0.4700 0.0000 C 0 0 0 0 0 0 1.7100 0.5300 0.0000 C 0 0 0 0 0 0 2.5800 1.0300 0.0000 C 0 0 0 0 0 0 3.4400 0.5500 0.0000 C 0 0 0 0 0 0 3.4500 -0.4500 0.0000 C 0 0 0 0 0 0 2.5900 -0.9600 0.0000 C 0 0 0 0 0 0 4.3000 1.0600 0.0000 O 0 0 0 0 0 0 2.5700 2.0300 0.0000 O 0 0 0 0 0 0 1.7000 2.5200 0.0000 C 0 0 0 0 0 0 2.6100 -2.9900 0.0000 O 0 0 0 0 0 0 -2.5900 -3.0100 0.0000 O 0 0 0 0 0 0 -3.4600 -2.5100 0.0000 C 0 0 0 0 0 0 -2.5800 -0.9900 0.0000 O 0 0 0 0 0 0 -3.4400 -1.4900 0.0000 C 0 0 0 0 0 0 -0.8500 0.0100 0.0000 O 0 0 0 0 0 0 -1.7200 0.5100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 2 0 2 25 1 0 3 4 1 0 3 23 1 0 4 5 2 0 4 21 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 20 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 17 1 0 15 16 2 0 18 19 1 0 21 22 1 0 23 24 1 0 25 26 1 0 M END > (8927) ST089062 > (8927) C19H21NO6 > (8927) 359.378875732422 > (8927) FREE > (8927) 112 > (8927) G > (8927) 7 > (8927) MyriaScreenII > (8927) http://myriascreen.com/ > (8927) c12c(c(OC)c(cc1NC(=O)CC2c1cc(OC)c(cc1)O)OC)OC > (8927) 4-(4-hydroxy-3-methoxyphenyl)-5,6,7-trimethoxy-1,3,4-trihydroquinolin-2-one > (8927) 7 > (8927) 4 > (8927) 6 > (8927) -4.2630615234375 > (8927) 2.98044276237488 > (8927) 6 > (8927) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.5100 0.0000 C 0 0 0 0 0 0 0.4300 -0.9900 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3100 0.5000 0.0000 C 0 0 0 0 0 0 1.3100 1.5000 0.0000 C 0 0 0 0 0 0 0.4400 2.0100 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.4900 0.0000 C 0 0 0 0 0 0 0.4300 3.0000 0.0000 O 0 0 0 0 0 0 2.1700 2.0100 0.0000 O 0 0 0 0 0 0 3.0300 1.5100 0.0000 C 0 0 0 0 0 0 3.9000 2.0100 0.0000 C 0 0 0 0 0 0 1.3100 -1.5100 0.0000 C 0 0 0 0 0 0 1.3100 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -3.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 -1.2900 -3.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1500 -1.5100 0.0000 C 0 0 0 0 0 0 -1.2900 -1.0000 0.0000 C 0 0 0 0 0 0 -1.2900 -0.0100 0.0000 O 0 0 0 0 0 0 -2.1500 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -3.0000 0.0000 O 0 0 0 0 0 0 -3.9000 -2.5000 0.0000 C 0 0 0 0 0 0 2.1700 -3.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 20 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 6 9 1 0 7 8 2 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 1 0 14 25 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 23 1 0 19 20 2 0 20 21 1 0 21 22 1 0 23 24 1 0 M END > (8928) ST089065 > (8928) C19H21NO5 > (8928) 343.379486083984 > (8928) FREE > (8928) 112 > (8928) H > (8928) 7 > (8928) MyriaScreenII > (8928) http://myriascreen.com/ > (8928) c12C(c3cc(OCC)c(cc3)O)CC(=O)Nc1cc(cc2OC)OC > (8928) 4-(3-ethoxy-4-hydroxyphenyl)-5,7-dimethoxy-1,3,4-trihydroquinolin-2-one > (8928) 6 > (8928) 4 > (8928) 6 > (8928) -4.36383724212646 > (8928) 3.33344030380249 > (8928) 5 > (8928) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.0600 -0.0100 0.0000 N 0 0 0 0 0 0 1.0600 -0.0100 0.0000 O 0 0 0 0 0 0 1.3700 0.9400 0.0000 C 0 0 0 0 0 0 0.5600 1.5300 0.0000 C 0 0 0 0 0 0 -0.2500 0.9400 0.0000 C 0 0 0 0 0 0 -1.2000 1.2500 0.0000 C 0 0 0 0 0 0 -1.4000 2.2300 0.0000 C 0 0 0 0 0 0 -2.3500 2.5300 0.0000 C 0 0 0 0 0 0 -3.1000 1.8700 0.0000 N 0 0 0 0 0 0 -2.8800 0.8800 0.0000 C 0 0 0 0 0 0 -1.9300 0.5800 0.0000 C 0 0 0 0 0 0 2.2300 0.4400 0.0000 C 0 0 0 0 0 0 2.2300 -0.5600 0.0000 O 0 0 0 0 0 0 3.1000 0.9500 0.0000 C 0 0 0 0 0 0 2.0800 1.6500 0.0000 C 0 0 0 0 0 0 -0.5300 -0.8200 0.0000 C 0 0 0 0 0 0 -0.1200 -1.7300 0.0000 C 0 0 0 0 0 0 -0.6900 -2.5400 0.0000 C 0 0 0 0 0 0 -1.7000 -2.4400 0.0000 C 0 0 0 0 0 0 -2.1000 -1.5200 0.0000 C 0 0 0 0 0 0 -1.5200 -0.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 1 0 3 4 1 0 3 12 1 0 3 15 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 2 0 12 14 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (8929) ST089066 > (8929) C17H18N2O2 > (8929) 282.342193603516 > (8929) FREE > (8929) 112 > (8929) A > (8929) 8 > (8929) MyriaScreenII > (8929) http://myriascreen.com/ > (8929) N1(OC(C(=O)C)(C)CC1c1ccncc1)c1ccccc1 > (8929) 5-acetyl-5-methyl-2-phenyl-3-(4-pyridyl)-1,2-oxazolidine > (8929) 4 > (8929) 4 > (8929) 1 > (8929) -4.25279521942139 > (8929) 2.93384790420532 > (8929) 2 > (8929) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.4300 -2.0100 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0100 0.0000 C 0 0 0 0 0 0 0.4400 -0.4900 0.0000 C 0 0 0 0 0 0 0.4400 0.4900 0.0000 C 0 0 0 0 0 0 1.3100 0.9900 0.0000 C 0 0 0 0 0 0 1.3100 1.9900 0.0000 C 0 0 0 0 0 0 2.1800 2.5000 0.0000 O 0 0 0 0 0 0 3.0400 2.0000 0.0000 C 0 0 0 0 0 0 3.9100 2.5000 0.0000 C 0 0 0 0 0 0 3.0500 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.9900 0.0000 C 0 0 0 0 0 0 -0.4200 0.9900 0.0000 C 0 0 0 0 0 0 1.3100 -1.0100 0.0000 C 0 0 0 0 0 0 1.3100 -2.0100 0.0000 C 0 0 0 0 0 0 0.4400 -2.5000 0.0000 N 0 0 0 0 0 0 2.1700 -2.5000 0.0000 O 0 0 0 0 0 0 -1.2800 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1400 -1.0100 0.0000 C 0 0 0 0 0 0 -2.1800 -2.0000 0.0000 C 0 0 0 0 0 0 -1.2700 -2.5000 0.0000 C 0 0 0 0 0 0 -3.0500 -2.4900 0.0000 O 0 0 0 0 0 0 -3.9100 -1.9800 0.0000 C 0 0 0 0 0 0 -3.0100 -0.5000 0.0000 O 0 0 0 0 0 0 -2.9900 0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 16 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 14 1 0 4 5 2 0 4 13 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 15 17 2 0 18 19 2 0 19 20 1 0 19 24 1 0 20 21 2 0 20 22 1 0 22 23 1 0 24 25 1 0 M END > (8930) ST089068 > (8930) C20H23NO4 > (8930) 341.406951904297 > (8930) FREE > (8930) 112 > (8930) B > (8930) 8 > (8930) MyriaScreenII > (8930) http://myriascreen.com/ > (8930) c12c(C(c3cc(OC(C)C)ccc3)CC(N1)=O)cc(c(c2)OC)OC > (8930) 6,7-dimethoxy-4-[3-(methylethoxy)phenyl]-1,3,4-trihydroquinolin-2-one > (8930) 5 > (8930) 4 > (8930) 5 > (8930) -4.82510137557983 > (8930) 4.52316522598267 > (8930) 4 > (8930) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.0600 -0.0700 0.0000 C 0 0 0 0 0 0 -0.7300 0.4500 0.0000 N 0 0 0 0 0 0 -0.4700 1.3600 0.0000 O 0 0 0 0 0 0 0.4700 1.4000 0.0000 C 0 0 0 0 0 0 0.8000 0.5000 0.0000 C 0 0 0 0 0 0 1.0200 2.1900 0.0000 C 0 0 0 0 0 0 0.5900 3.0300 0.0000 C 0 0 0 0 0 0 1.1100 3.8200 0.0000 C 0 0 0 0 0 0 2.0600 3.7500 0.0000 C 0 0 0 0 0 0 2.4700 2.9000 0.0000 C 0 0 0 0 0 0 1.9500 2.1100 0.0000 C 0 0 0 0 0 0 2.5900 4.5400 0.0000 O 0 0 0 0 0 0 2.1800 5.4000 0.0000 C 0 0 0 0 0 0 0.0000 -1.8700 0.0000 C 0 0 0 0 0 0 0.8400 -2.3200 0.0000 O 0 0 0 0 0 0 -0.8700 -2.3800 0.0000 N 0 0 0 0 0 0 -0.8700 -3.3700 0.0000 C 0 0 0 0 0 0 -1.7300 -3.8800 0.0000 C 0 0 0 0 0 0 -1.7300 -4.8900 0.0000 C 0 0 0 0 0 0 -2.5900 -5.4000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (8931) ST089074 > (8931) C15H18N2O3 > (8931) 274.319610595703 > (8931) FREE > (8931) 112 > (8931) C > (8931) 8 > (8931) MyriaScreenII > (8931) http://myriascreen.com/ > (8931) c1(noc(c1)c1ccc(cc1)OC)C(=O)NCCCC > (8931) N-butyl[5-(4-methoxyphenyl)isoxazol-3-yl]carboxamide > (8931) 5 > (8931) 4 > (8931) 4 > (8931) -4.15700006484985 > (8931) 3.32587480545044 > (8931) 3 > (8931) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.4000 -0.4300 0.0000 C 0 0 0 0 0 0 -0.6000 -0.4300 0.0000 C 0 0 0 0 0 0 -1.1000 0.4300 0.0000 C 0 0 0 0 0 0 -2.1000 0.4300 0.0000 C 0 0 0 0 0 0 -2.5900 1.3000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.4300 0.0000 C 0 0 0 0 0 0 -3.6100 -0.4400 0.0000 C 0 0 0 0 0 0 -2.1000 -1.3000 0.0000 C 0 0 0 0 0 0 -1.1000 -1.3000 0.0000 C 0 0 0 0 0 0 0.9100 0.4200 0.0000 O 0 0 0 0 0 0 0.9100 -1.3000 0.0000 N 0 0 0 0 0 0 1.9100 -1.3000 0.0000 C 0 0 0 0 0 0 2.4000 -0.4300 0.0000 C 0 0 0 0 0 0 3.4100 -0.3200 0.0000 C 0 0 0 0 0 0 3.6100 0.6500 0.0000 C 0 0 0 0 0 0 2.7300 1.1400 0.0000 C 0 0 0 0 0 0 2.0000 0.4700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (8932) ST089111 > (8932) C14H15NO2 > (8932) 229.27864074707 > (8932) FREE > (8932) 112 > (8932) D > (8932) 8 > (8932) MyriaScreenII > (8932) http://myriascreen.com/ > (8932) C(c1cc(C)c(cc1)C)(NCc1occc1)=O > (8932) (3,4-dimethylphenyl)-N-(2-furylmethyl)carboxamide > (8932) 3 > (8932) 4 > (8932) 3 > (8932) -4.06556558609009 > (8932) 3.54727697372437 > (8932) 2 > (8932) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -0.7400 0.4300 0.0000 C 0 0 0 0 0 0 -1.7400 0.4300 0.0000 C 0 0 0 0 0 0 -2.2700 1.3000 0.0000 O 0 0 0 0 0 0 -3.2700 1.3000 0.0000 C 0 0 0 0 0 0 -3.7400 2.1700 0.0000 C 0 0 0 0 0 0 -2.2700 -0.4300 0.0000 O 0 0 0 0 0 0 -0.2700 1.3000 0.0000 O 0 0 0 0 0 0 -0.2600 -0.4300 0.0000 N 0 0 0 0 0 0 0.7400 -0.4300 0.0000 C 0 0 0 0 0 0 1.2600 -1.3000 0.0000 C 0 0 0 0 0 0 2.2600 -1.3000 0.0000 C 0 0 0 0 0 0 2.7300 -0.4300 0.0000 C 0 0 0 0 0 0 2.2600 0.4300 0.0000 C 0 0 0 0 0 0 1.2600 0.4300 0.0000 C 0 0 0 0 0 0 0.7300 1.3000 0.0000 O 0 0 0 0 0 0 1.2600 2.1700 0.0000 C 0 0 0 0 0 0 2.7400 -2.1700 0.0000 O 0 0 0 0 0 0 3.7400 -2.1500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 8 1 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 17 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 17 18 1 0 M END > (8933) ST089115 > (8933) C12H15NO5 > (8933) 253.254837036133 > (8933) FREE > (8933) 112 > (8933) E > (8933) 8 > (8933) MyriaScreenII > (8933) http://myriascreen.com/ > (8933) C(Nc1cc(OC)ccc1OC)(C(=O)OCC)=O > (8933) ethyl [N-(2,5-dimethoxyphenyl)carbamoyl]formate > (8933) 6 > (8933) 4 > (8933) 5 > (8933) -3.21368956565857 > (8933) 0.966192245483398 > (8933) 5 > (8933) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.9200 0.3500 0.0000 C 0 0 0 0 0 0 -1.8200 0.8700 0.0000 C 0 0 0 0 0 0 -2.2200 1.7700 0.0000 O 0 0 0 0 0 0 -3.1700 1.8900 0.0000 C 0 0 0 0 0 0 -3.5700 2.8200 0.0000 C 0 0 0 0 0 0 -4.5800 2.9500 0.0000 C 0 0 0 0 0 0 -5.1800 2.1500 0.0000 C 0 0 0 0 0 0 -4.7600 1.2300 0.0000 C 0 0 0 0 0 0 -3.7600 1.1400 0.0000 C 0 0 0 0 0 0 -2.4200 0.0800 0.0000 C 0 0 0 0 0 0 -1.4800 -0.5200 0.0000 O 0 0 0 0 0 0 0.0600 0.3500 0.0000 N 0 0 0 0 0 0 0.8900 -0.2100 0.0000 C 0 0 0 0 0 0 1.8000 0.2500 0.0000 C 0 0 0 0 0 0 2.6400 -0.3000 0.0000 C 0 0 0 0 0 0 3.5400 0.1500 0.0000 C 0 0 0 0 0 0 4.3600 -0.3900 0.0000 C 0 0 0 0 0 0 4.3000 -1.4300 0.0000 C 0 0 0 0 0 0 3.4300 -1.8300 0.0000 C 0 0 0 0 0 0 2.6000 -1.3000 0.0000 C 0 0 0 0 0 0 5.1800 -1.9600 0.0000 O 0 0 0 0 0 0 5.1300 -2.9500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 21 22 1 0 M END > (8934) ST089127 > (8934) C18H21NO3 > (8934) 299.369689941406 > (8934) FREE > (8934) 112 > (8934) F > (8934) 8 > (8934) MyriaScreenII > (8934) http://myriascreen.com/ > (8934) C(C(Oc1ccccc1)C)(=O)NCCc1ccc(cc1)OC > (8934) N-[2-(4-methoxyphenyl)ethyl]-2-phenoxypropanamide > (8934) 4 > (8934) 4 > (8934) 4 > (8934) -4.75851535797119 > (8934) 4.69786930084229 > (8934) 3 > (8934) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.1600 1.8000 0.0000 C 0 0 0 0 0 0 -0.7800 2.7100 0.0000 N 0 0 0 0 0 0 -1.5500 3.3700 0.0000 N 0 0 0 0 0 0 -2.3800 2.8500 0.0000 C 0 0 0 0 0 0 -2.1600 1.8600 0.0000 S 0 0 0 0 0 0 -0.6500 0.9300 0.0000 N 0 0 0 0 0 0 0.3600 0.9300 0.0000 C 0 0 0 0 0 0 0.8800 0.0700 0.0000 C 0 0 0 0 0 0 1.8800 0.0700 0.0000 C 0 0 0 0 0 0 2.3800 -0.7700 0.0000 C 0 0 0 0 0 0 1.8800 -1.6500 0.0000 C 0 0 0 0 0 0 0.8900 -1.6800 0.0000 C 0 0 0 0 0 0 0.3900 -0.7900 0.0000 C 0 0 0 0 0 0 2.3700 -2.5100 0.0000 O 0 0 0 0 0 0 1.8700 -3.3700 0.0000 C 0 0 0 0 0 0 0.8500 1.8100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 M END > (8935) ST089128 > (8935) C10H9N3O2S > (8935) 235.266479492188 > (8935) FREE > (8935) 112 > (8935) G > (8935) 8 > (8935) MyriaScreenII > (8935) http://myriascreen.com/ > (8935) c1(NC(c2ccc(cc2)OC)=O)scnn1 > (8935) (4-methoxyphenyl)-N-(1,3,4-thiadiazol-2-yl)carboxamide > (8935) 5 > (8935) 4 > (8935) 0 > (8935) -3.17302513122559 > (8935) 0.898280084133148 > (8935) 2 > (8935) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 1.3000 -0.6600 0.0000 C 0 0 0 0 0 0 0.4100 -1.1700 0.0000 N 0 0 0 0 0 0 -0.5800 -1.1700 0.0000 C 0 0 0 0 0 0 -1.2600 -0.3700 0.0000 C 0 0 0 0 0 0 -2.2300 -0.6500 0.0000 C 0 0 0 0 0 0 -2.9100 0.0400 0.0000 C 0 0 0 0 0 0 -2.6800 1.0200 0.0000 C 0 0 0 0 0 0 -1.7300 1.3000 0.0000 C 0 0 0 0 0 0 -1.0000 0.5700 0.0000 C 0 0 0 0 0 0 -3.3700 1.7400 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2900 -1.7900 0.0000 O 0 0 0 0 0 0 2.1800 -1.1700 0.0000 N 0 0 0 0 0 0 3.0400 -0.7000 0.0000 C 0 0 0 0 0 0 3.0500 0.3100 0.0000 C 0 0 0 0 0 0 2.1800 0.8100 0.0000 C 0 0 0 0 0 0 1.3000 0.3100 0.0000 N 0 0 0 0 0 0 2.1800 1.7900 0.0000 C 0 0 0 0 0 0 3.9000 -1.2000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 17 1 0 2 3 1 0 3 4 1 0 3 12 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 10 1 0 8 9 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 18 1 0 M END > (8936) ST089132 > (8936) C15H17N3O > (8936) 255.319595336914 > (8936) FREE > (8936) 112 > (8936) H > (8936) 8 > (8936) MyriaScreenII > (8936) http://myriascreen.com/ > (8936) c1(NC(c2cc(C)c(cc2)C)=O)nc(C)cc(n1)C > (8936) (3,4-dimethylphenyl)-N-(4,6-dimethylpyrimidin-2-yl)carboxamide > (8936) 4 > (8936) 4 > (8936) 1 > (8936) -3.88886070251465 > (8936) 2.37090182304382 > (8936) 1 > (8936) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.9000 0.0400 0.0000 N 0 0 0 0 0 0 -1.5700 0.7500 0.0000 C 0 0 0 0 0 0 -2.4700 0.3600 0.0000 C 0 0 0 0 0 0 -2.3700 -0.6300 0.0000 C 0 0 0 0 0 0 -1.3900 -0.8500 0.0000 C 0 0 0 0 0 0 -0.9500 -1.7600 0.0000 O 0 0 0 0 0 0 -3.1800 -1.2500 0.0000 C 0 0 0 0 0 0 -4.1000 -0.8300 0.0000 C 0 0 0 0 0 0 -4.2100 0.1400 0.0000 C 0 0 0 0 0 0 -3.3900 0.7500 0.0000 C 0 0 0 0 0 0 -1.3400 1.7600 0.0000 O 0 0 0 0 0 0 0.0900 0.1800 0.0000 C 0 0 0 0 0 0 0.7000 -0.6200 0.0000 C 0 0 0 0 0 0 1.6900 -0.6200 0.0000 N 0 0 0 0 0 0 2.6700 -0.2400 0.0000 C 0 0 0 0 0 0 3.4400 -0.7400 0.0000 S 0 0 0 0 0 0 4.2100 -0.2400 0.0000 C 0 0 0 0 0 0 4.2100 0.5400 0.0000 N 0 0 0 0 0 0 2.6700 0.5400 0.0000 N 0 0 0 0 0 0 0.2100 -1.4800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 10 2 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 13 14 1 0 13 20 2 0 14 15 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (8937) ST089137 > (8937) C12H8N4O3S > (8937) 288.286682128906 > (8937) FREE > (8937) 112 > (8937) A > (8937) 9 > (8937) MyriaScreenII > (8937) http://myriascreen.com/ > (8937) N1(C(c2ccccc2C1=O)=O)CC(Nc1scnn1)=O > (8937) 2-(1,3-dioxobenzo[c]azolidin-2-yl)-N-(1,3,4-thiadiazol-2-yl)acetamide > (8937) 7 > (8937) 4 > (8937) 1 > (8937) -2.51692318916321 > (8937) -2.12636828422546 > (8937) 3 > (8937) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 15 0 0 0 0 0 0 0 0999 V2000 -2.2900 0.7000 0.0000 C 0 0 0 0 0 0 -2.9800 0.0000 0.0000 O 0 0 0 0 0 0 -2.6200 1.6600 0.0000 C 0 0 0 0 0 0 -3.5400 1.8700 0.0000 C 0 0 0 0 0 0 -4.5300 2.1200 0.0000 C 0 0 0 0 0 0 -3.3100 2.9100 0.0000 C 0 0 0 0 0 0 -3.7800 0.9200 0.0000 C 0 0 0 0 0 0 -1.3000 0.7000 0.0000 N 0 0 0 0 0 0 -0.8200 -0.2000 0.0000 C 0 0 0 0 0 0 0.1700 -0.2100 0.0000 C 0 0 0 0 0 0 0.6100 -1.0900 0.0000 C 0 0 0 0 0 0 1.6200 -1.1300 0.0000 O 0 0 0 0 0 0 2.0600 -1.9900 0.0000 C 0 0 0 0 0 0 3.1000 -2.0100 0.0000 C 0 0 0 0 0 0 3.5200 -2.8900 0.0000 C 0 0 0 0 0 0 4.5300 -2.9100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 8 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (8938) ST089142 > (8938) C13H27NO2 > (8938) 229.362915039063 > (8938) FREE > (8938) 112 > (8938) B > (8938) 9 > (8938) MyriaScreenII > (8938) http://myriascreen.com/ > (8938) C(=O)(CC(C)(C)C)NCCCOCCCC > (8938) N-(3-butoxypropyl)-3,3-dimethylbutanamide > (8938) 3 > (8938) 4 > (8938) 8 > (8938) -4.12731170654297 > (8938) 3.50494265556335 > (8938) 2 > (8938) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 1.3300 -0.4600 0.0000 C 0 0 0 0 0 0 1.8300 -1.3000 0.0000 C 0 0 0 0 0 0 2.3400 -2.1500 0.0000 C 0 0 0 0 0 0 2.6900 -0.7800 0.0000 C 0 0 0 0 0 0 0.9800 -1.8200 0.0000 C 0 0 0 0 0 0 1.8100 0.4100 0.0000 O 0 0 0 0 0 0 0.3400 -0.4600 0.0000 N 0 0 0 0 0 0 -0.1700 0.4200 0.0000 C 0 0 0 0 0 0 -1.1600 0.4200 0.0000 C 0 0 0 0 0 0 -1.6700 1.2700 0.0000 C 0 0 0 0 0 0 -2.6900 1.2900 0.0000 C 0 0 0 0 0 0 -1.1500 2.1500 0.0000 C 0 0 0 0 0 0 -0.1700 2.1500 0.0000 C 0 0 0 0 0 0 0.3400 1.2700 0.0000 C 0 0 0 0 0 0 -1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 7 1 0 2 3 1 0 2 4 1 0 2 5 1 0 7 8 1 0 8 9 1 0 8 14 2 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 M END > (8939) ST089144 > (8939) C13H19NO > (8939) 205.300003051758 > (8939) FREE > (8939) 112 > (8939) C > (8939) 9 > (8939) MyriaScreenII > (8939) http://myriascreen.com/ > (8939) C(Nc1c(c(C)ccc1)C)(C(C)(C)C)=O > (8939) N-(2,3-dimethylphenyl)-2,2-dimethylpropanamide > (8939) 2 > (8939) 4 > (8939) 0 > (8939) -4.38802862167358 > (8939) 4.94943761825562 > (8939) 1 > (8939) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 1.2900 -1.3800 0.0000 C 0 0 0 0 0 0 1.7900 -2.2200 0.0000 C 0 0 0 0 0 0 2.3000 -3.0700 0.0000 C 0 0 0 0 0 0 0.9300 -2.7400 0.0000 C 0 0 0 0 0 0 2.6500 -1.7000 0.0000 C 0 0 0 0 0 0 1.7700 -0.5000 0.0000 O 0 0 0 0 0 0 0.2900 -1.3800 0.0000 N 0 0 0 0 0 0 -0.2200 -0.5000 0.0000 C 0 0 0 0 0 0 -1.2200 -0.4800 0.0000 C 0 0 0 0 0 0 -1.7300 0.3800 0.0000 C 0 0 0 0 0 0 -1.2200 1.2500 0.0000 C 0 0 0 0 0 0 -1.7100 2.1100 0.0000 C 0 0 0 0 0 0 -2.6500 2.0300 0.0000 N 0 0 0 0 0 0 -1.2600 3.0700 0.0000 O 0 0 0 0 0 0 -0.2200 1.2500 0.0000 C 0 0 0 0 0 0 0.2700 0.3700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 7 1 0 2 3 1 0 2 4 1 0 2 5 1 0 7 8 1 0 8 9 1 0 8 16 2 0 9 10 2 0 10 11 1 0 11 12 1 0 11 15 2 0 12 13 1 0 12 14 2 0 15 16 1 0 M END > (8940) ST089148 > (8940) C12H16N2O2 > (8940) 220.27131652832 > (8940) FREE > (8940) 112 > (8940) D > (8940) 9 > (8940) MyriaScreenII > (8940) http://myriascreen.com/ > (8940) C(Nc1ccc(C(=O)N)cc1)(C(C)(C)C)=O > (8940) 4-(2,2-dimethylpropanoylamino)benzamide > (8940) 4 > (8940) 4 > (8940) 0 > (8940) -3.5222053527832 > (8940) 2.65680432319641 > (8940) 2 > (8940) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.4400 -1.0800 0.0000 C 0 0 0 0 0 0 0.5300 -1.3100 0.0000 S 0 0 0 0 0 0 1.0400 -0.4800 0.0000 C 0 0 0 0 0 0 0.4000 0.2800 0.0000 N 0 0 0 0 0 0 -0.5300 -0.0800 0.0000 N 0 0 0 0 0 0 2.0300 -0.3800 0.0000 C 0 0 0 0 0 0 2.4700 0.5100 0.0000 C 0 0 0 0 0 0 3.4700 0.5800 0.0000 C 0 0 0 0 0 0 3.8800 1.5100 0.0000 C 0 0 0 0 0 0 3.3100 2.3300 0.0000 C 0 0 0 0 0 0 2.3200 2.2300 0.0000 C 0 0 0 0 0 0 1.9000 1.3100 0.0000 C 0 0 0 0 0 0 3.7300 3.2600 0.0000 O 0 0 0 0 0 0 4.7200 3.3600 0.0000 C 0 0 0 0 0 0 -1.2600 -1.6700 0.0000 N 0 0 0 0 0 0 -2.1600 -1.2400 0.0000 C 0 0 0 0 0 0 -2.2300 -0.2200 0.0000 O 0 0 0 0 0 0 -3.0000 -1.8000 0.0000 C 0 0 0 0 0 0 -2.9100 -2.8000 0.0000 C 0 0 0 0 0 0 -3.7300 -3.3600 0.0000 C 0 0 0 0 0 0 -4.6400 -3.0000 0.0000 C 0 0 0 0 0 0 -4.7200 -2.0000 0.0000 C 0 0 0 0 0 0 -3.9300 -1.4100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 15 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (8941) ST089153 > (8941) C17H15N3O2S > (8941) 325.39111328125 > (8941) FREE > (8941) 112 > (8941) E > (8941) 9 > (8941) MyriaScreenII > (8941) http://myriascreen.com/ > (8941) c1(sc(Cc2ccc(cc2)OC)nn1)NC(=O)c1ccccc1 > (8941) N-{5-[(4-methoxyphenyl)methyl](1,3,4-thiadiazol-2-yl)}benzamide > (8941) 5 > (8941) 4 > (8941) 1 > (8941) -4.46686697006226 > (8941) 3.5408341884613 > (8941) 2 > (8941) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.6300 0.4900 0.0000 C 0 0 0 0 0 0 0.7200 1.4600 0.0000 N 0 0 0 0 0 0 1.7000 1.6900 0.0000 C 0 0 0 0 0 0 2.1900 0.8100 0.0000 C 0 0 0 0 0 0 1.5200 0.1000 0.0000 S 0 0 0 0 0 0 3.1900 0.8100 0.0000 C 0 0 0 0 0 0 3.6900 1.6900 0.0000 C 0 0 0 0 0 0 3.1900 2.5700 0.0000 C 0 0 0 0 0 0 2.1900 2.5500 0.0000 C 0 0 0 0 0 0 -0.2400 -0.0700 0.0000 N 0 0 0 0 0 0 -1.1000 0.4200 0.0000 C 0 0 0 0 0 0 -1.9700 -0.1000 0.0000 C 0 0 0 0 0 0 -2.8400 0.3900 0.0000 C 0 0 0 0 0 0 -2.8600 1.3700 0.0000 O 0 0 0 0 0 0 -2.0200 1.8900 0.0000 C 0 0 0 0 0 0 -3.6900 -0.1300 0.0000 C 0 0 0 0 0 0 -3.6700 -1.1400 0.0000 C 0 0 0 0 0 0 -2.7800 -1.6300 0.0000 C 0 0 0 0 0 0 -1.9300 -1.1100 0.0000 C 0 0 0 0 0 0 -1.0400 -1.5600 0.0000 O 0 0 0 0 0 0 -1.0200 -2.5700 0.0000 C 0 0 0 0 0 0 -1.1500 1.4400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 22 2 0 12 13 2 0 12 19 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 M END > (8942) ST089154 > (8942) C16H18N2O3S > (8942) 318.396606445313 > (8942) FREE > (8942) 112 > (8942) F > (8942) 9 > (8942) MyriaScreenII > (8942) http://myriascreen.com/ > (8942) c1(nc2CCCCc2s1)NC(c1c(OC)cccc1OC)=O > (8942) (2,6-dimethoxyphenyl)-N-(4,5,6,7-tetrahydrobenzothiazol-2-yl)carboxamide > (8942) 5 > (8942) 4 > (8942) 2 > (8942) -4.37958288192749 > (8942) 3.44155931472778 > (8942) 3 > (8942) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 4.5200 -1.4300 0.0000 C 0 0 0 0 0 0 4.0300 -2.2700 0.0000 O 0 0 0 0 0 0 3.0400 -2.2700 0.0000 C 0 0 0 0 0 0 2.5300 -3.1400 0.0000 C 0 0 0 0 0 0 1.5500 -3.1400 0.0000 C 0 0 0 0 0 0 1.0400 -2.2700 0.0000 C 0 0 0 0 0 0 1.5500 -1.4000 0.0000 C 0 0 0 0 0 0 1.0400 -0.5100 0.0000 C 0 0 0 0 0 0 1.5500 0.3600 0.0000 O 0 0 0 0 0 0 0.0400 -0.5100 0.0000 N 0 0 0 0 0 0 -0.5000 0.3500 0.0000 C 0 0 0 0 0 0 -0.1000 1.2800 0.0000 N 0 0 0 0 0 0 -0.8600 1.9100 0.0000 N 0 0 0 0 0 0 -1.7300 1.4000 0.0000 C 0 0 0 0 0 0 -2.6600 1.7700 0.0000 C 0 0 0 0 0 0 -2.8200 2.7600 0.0000 C 0 0 0 0 0 0 -3.7400 3.1400 0.0000 C 0 0 0 0 0 0 -4.5200 2.5200 0.0000 C 0 0 0 0 0 0 -4.3900 1.5300 0.0000 C 0 0 0 0 0 0 -3.4400 1.1600 0.0000 C 0 0 0 0 0 0 -1.5100 0.4500 0.0000 S 0 0 0 0 0 0 2.5300 -1.4000 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 22 2 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 22 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 21 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (8943) ST089155 > (8943) C16H19N3O2S > (8943) 317.411865234375 > (8943) FREE > (8943) 112 > (8943) G > (8943) 9 > (8943) MyriaScreenII > (8943) http://myriascreen.com/ > (8943) COc1cc(C(=O)Nc2sc(nn2)C2CCCCC2)ccc1 > (8943) N-(5-cyclohexyl(1,3,4-thiadiazol-2-yl))(3-methoxyphenyl)carboxamide > (8943) 5 > (8943) 4 > (8943) 3 > (8943) -4.47889518737793 > (8943) 3.7233567237854 > (8943) 2 > (8943) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -1.7600 -0.2700 0.0000 C 0 0 0 0 0 0 -0.8900 -0.7600 0.0000 N 0 0 0 0 0 0 -0.0200 -0.2700 0.0000 C 0 0 0 0 0 0 0.8400 -0.7600 0.0000 C 0 0 0 0 0 0 1.7200 -0.2300 0.0000 C 0 0 0 0 0 0 2.6000 -0.7200 0.0000 N 0 0 0 0 0 0 2.6300 -1.7000 0.0000 C 0 0 0 0 0 0 3.5000 -2.2000 0.0000 O 0 0 0 0 0 0 1.8100 -2.2300 0.0000 C 0 0 0 0 0 0 1.7200 0.7200 0.0000 C 0 0 0 0 0 0 0.8400 1.2500 0.0000 C 0 0 0 0 0 0 -0.0200 0.7600 0.0000 C 0 0 0 0 0 0 -2.6200 -0.7600 0.0000 O 0 0 0 0 0 0 -1.7600 0.7600 0.0000 C 0 0 0 0 0 0 -0.8900 1.2500 0.0000 C 0 0 0 0 0 0 -0.8900 2.2300 0.0000 C 0 0 0 0 0 0 -2.6200 1.2500 0.0000 C 0 0 0 0 0 0 -3.5000 0.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 1 0 3 4 1 0 3 12 2 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 2 0 11 12 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 M END > (8944) ST089158 > (8944) C14H20N2O2 > (8944) 248.325073242188 > (8944) FREE > (8944) 112 > (8944) H > (8944) 9 > (8944) MyriaScreenII > (8944) http://myriascreen.com/ > (8944) C(Nc1cc(NC(=O)C)ccc1)(=O)C(CC)CC > (8944) N-[3-(acetylamino)phenyl]-2-ethylbutanamide > (8944) 4 > (8944) 4 > (8944) 3 > (8944) -4.043372631073 > (8944) 3.50069546699524 > (8944) 2 > (8944) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -3.6400 -0.0100 0.0000 C 0 0 0 0 0 0 -3.3300 -0.9600 0.0000 N 0 0 0 0 0 0 -2.3400 -1.2000 0.0000 C 0 0 0 0 0 0 -1.6700 -0.4700 0.0000 C 0 0 0 0 0 0 -0.6800 -0.7000 0.0000 C 0 0 0 0 0 0 0.0100 0.0500 0.0000 C 0 0 0 0 0 0 0.9700 -0.1800 0.0000 N 0 0 0 0 0 0 1.6500 0.5500 0.0000 C 0 0 0 0 0 0 2.6300 0.3100 0.0000 C 0 0 0 0 0 0 3.3000 1.0600 0.0000 N 0 0 0 0 0 0 4.2700 0.8700 0.0000 C 0 0 0 0 0 0 4.5900 -0.1100 0.0000 C 0 0 0 0 0 0 3.9200 -0.8300 0.0000 C 0 0 0 0 0 0 2.9300 -0.6400 0.0000 C 0 0 0 0 0 0 -0.3000 1.0000 0.0000 O 0 0 0 0 0 0 -0.3800 -1.6500 0.0000 C 0 0 0 0 0 0 -1.0600 -2.3700 0.0000 C 0 0 0 0 0 0 -2.0400 -2.1800 0.0000 C 0 0 0 0 0 0 -3.0100 0.7400 0.0000 O 0 0 0 0 0 0 -4.6200 0.1600 0.0000 C 0 0 0 0 0 0 -5.2700 -0.6100 0.0000 C 0 0 0 0 0 0 -6.2400 -0.4300 0.0000 C 0 0 0 0 0 0 -6.5800 0.5000 0.0000 C 0 0 0 0 0 0 -5.9300 1.2600 0.0000 C 0 0 0 0 0 0 -4.9500 1.0900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 19 2 0 1 20 1 0 2 3 1 0 3 4 2 0 3 18 1 0 4 5 1 0 5 6 1 0 5 16 2 0 6 7 1 0 6 15 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 16 17 1 0 17 18 2 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (8945) ST089159 > (8945) C20H17N3O2 > (8945) 331.373992919922 > (8945) FREE > (8945) 112 > (8945) A > (8945) 10 > (8945) MyriaScreenII > (8945) http://myriascreen.com/ > (8945) C(Nc1cc(C(NCc2ncccc2)=O)ccc1)(=O)c1ccccc1 > (8945) phenyl-N-{3-[N-(2-pyridylmethyl)carbamoyl]phenyl}carboxamide > (8945) 5 > (8945) 4 > (8945) 3 > (8945) -4.30722045898438 > (8945) 2.90328359603882 > (8945) 2 > (8945) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.4600 -0.0200 0.0000 C 0 0 0 0 0 0 -3.1600 -0.9700 0.0000 N 0 0 0 0 0 0 -2.1700 -1.2000 0.0000 C 0 0 0 0 0 0 -1.5000 -0.4800 0.0000 C 0 0 0 0 0 0 -0.5100 -0.7000 0.0000 C 0 0 0 0 0 0 0.1900 0.0500 0.0000 C 0 0 0 0 0 0 1.1500 -0.1800 0.0000 N 0 0 0 0 0 0 1.8300 0.5400 0.0000 C 0 0 0 0 0 0 2.8100 0.3100 0.0000 C 0 0 0 0 0 0 3.6200 0.9000 0.0000 O 0 0 0 0 0 0 4.4300 0.3100 0.0000 C 0 0 0 0 0 0 4.1000 -0.6400 0.0000 C 0 0 0 0 0 0 3.1200 -0.6400 0.0000 C 0 0 0 0 0 0 -0.1200 1.0000 0.0000 O 0 0 0 0 0 0 -0.2100 -1.6600 0.0000 C 0 0 0 0 0 0 -0.8900 -2.3800 0.0000 C 0 0 0 0 0 0 -1.8700 -2.1800 0.0000 C 0 0 0 0 0 0 -2.8200 0.7300 0.0000 O 0 0 0 0 0 0 -4.4400 0.1700 0.0000 C 0 0 0 0 0 0 -5.1000 -0.5900 0.0000 C 0 0 0 0 0 0 -6.0700 -0.4000 0.0000 C 0 0 0 0 0 0 -6.4000 0.5400 0.0000 C 0 0 0 0 0 0 -5.7300 1.3000 0.0000 C 0 0 0 0 0 0 -4.7600 1.1100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 2 0 1 19 1 0 2 3 1 0 3 4 2 0 3 17 1 0 4 5 1 0 5 6 1 0 5 15 2 0 6 7 1 0 6 14 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 1 0 16 17 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (8946) ST089160 > (8946) C19H16N2O3 > (8946) 320.347717285156 > (8946) FREE > (8946) 112 > (8946) B > (8946) 10 > (8946) MyriaScreenII > (8946) http://myriascreen.com/ > (8946) C(Nc1cc(C(NCc2occc2)=O)ccc1)(=O)c1ccccc1 > (8946) N-{3-[N-(2-furylmethyl)carbamoyl]phenyl}benzamide > (8946) 5 > (8946) 4 > (8946) 3 > (8946) -4.48130893707275 > (8946) 3.85802125930786 > (8946) 3 > (8946) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 2.3200 -0.5200 0.0000 C 0 0 0 0 0 0 1.6000 0.1900 0.0000 C 0 0 0 0 0 0 0.7200 -0.2500 0.0000 N 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 1.8700 -1.3900 0.0000 S 0 0 0 0 0 0 0.1600 -1.9500 0.0000 N 0 0 0 0 0 0 -0.8100 -1.6900 0.0000 C 0 0 0 0 0 0 -1.0600 -0.7300 0.0000 C 0 0 0 0 0 0 -2.0200 -0.4600 0.0000 C 0 0 0 0 0 0 -2.2700 0.5100 0.0000 C 0 0 0 0 0 0 -3.2500 0.7900 0.0000 O 0 0 0 0 0 0 -3.9700 0.0900 0.0000 C 0 0 0 0 0 0 -1.5700 1.2000 0.0000 C 0 0 0 0 0 0 -0.5900 0.9300 0.0000 C 0 0 0 0 0 0 -0.3400 -0.0200 0.0000 C 0 0 0 0 0 0 -1.5200 -2.4100 0.0000 O 0 0 0 0 0 0 1.8700 1.1500 0.0000 C 0 0 0 0 0 0 2.8400 1.4100 0.0000 C 0 0 0 0 0 0 3.5400 0.7100 0.0000 C 0 0 0 0 0 0 3.2700 -0.2500 0.0000 C 0 0 0 0 0 0 3.9700 -0.9800 0.0000 O 0 0 0 0 0 0 3.5600 2.1200 0.0000 C 0 0 0 0 0 0 2.7600 2.4100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 2 0 8 15 1 0 9 10 1 0 10 11 1 0 10 13 2 0 11 12 1 0 13 14 1 0 14 15 2 0 17 18 1 0 18 19 1 0 18 22 1 0 18 23 1 0 19 20 1 0 20 21 2 0 M END > (8947) ST089163 > (8947) C17H18N2O3S > (8947) 330.407592773438 > (8947) FREE > (8947) 112 > (8947) C > (8947) 10 > (8947) MyriaScreenII > (8947) http://myriascreen.com/ > (8947) c12c(nc(s1)NC(c1cc(OC)ccc1)=O)CC(CC2=O)(C)C > (8947) N-(5,5-dimethyl-7-oxo(4,5,6-trihydrobenzothiazol-2-yl))(3-methoxyphenyl)carbox amide > (8947) 5 > (8947) 4 > (8947) 2 > (8947) -4.3439359664917 > (8947) 3.06552314758301 > (8947) 3 > (8947) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 -0.1800 -0.9600 0.0000 C 0 0 0 0 0 0 0.8100 -0.9600 0.0000 N 0 0 0 0 0 0 1.4700 -1.7200 0.0000 C 0 0 0 0 0 0 1.0700 -2.6900 0.0000 C 0 0 0 0 0 0 1.6900 -3.4800 0.0000 C 0 0 0 0 0 0 2.6200 -3.3600 0.0000 C 0 0 0 0 0 0 3.2400 -4.1000 0.0000 C 0 0 0 0 0 0 4.2600 -3.9700 0.0000 O 0 0 0 0 0 0 2.8900 -5.0200 0.0000 O 0 0 0 0 0 0 3.5200 -5.8100 0.0000 C 0 0 0 0 0 0 3.1000 -6.7600 0.0000 C 0 0 0 0 0 0 3.0200 -2.4100 0.0000 C 0 0 0 0 0 0 2.4000 -1.6100 0.0000 C 0 0 0 0 0 0 -0.7900 -1.7900 0.0000 C 0 0 0 0 0 0 -0.4200 -2.6900 0.0000 C 0 0 0 0 0 0 -1.0300 -3.4800 0.0000 C 0 0 0 0 0 0 -2.0100 -3.3400 0.0000 C 0 0 0 0 0 0 -2.6200 -4.1700 0.0000 N 0 0 0 0 0 0 -3.6400 -4.0400 0.0000 C 0 0 0 0 0 0 -4.2600 -4.8300 0.0000 O 0 0 0 0 0 0 -4.0200 -3.0800 0.0000 C 0 0 0 0 0 0 -3.4000 -2.3200 0.0000 C 0 0 0 0 0 0 -2.3800 -2.4200 0.0000 C 0 0 0 0 0 0 -1.7800 -1.6600 0.0000 C 0 0 0 0 0 0 -0.5500 -0.0400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 25 2 0 2 3 1 0 3 4 2 0 3 13 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 12 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 12 13 2 0 14 15 2 0 14 24 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 23 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 23 24 2 0 M END > (8948) ST089194 > (8948) C19H20N2O4 > (8948) 340.378875732422 > (8948) FREE > (8948) 112 > (8948) D > (8948) 10 > (8948) MyriaScreenII > (8948) http://myriascreen.com/ > (8948) C(Nc1ccc(C(=O)OCC)cc1)(c1ccc(NC(=O)CC)cc1)=O > (8948) ethyl 4-{[4-(propanoylamino)phenyl]carbonylamino}benzoate > (8948) 6 > (8948) 4 > (8948) 3 > (8948) -4.53383302688599 > (8948) 3.8864848613739 > (8948) 4 > (8948) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 1.0200 -2.5100 0.0000 C 0 0 0 0 0 0 1.2100 -1.5000 0.0000 S 0 0 0 0 0 0 2.1900 -1.3800 0.0000 C 0 0 0 0 0 0 2.5800 -2.3500 0.0000 N 0 0 0 0 0 0 1.8100 -3.0000 0.0000 N 0 0 0 0 0 0 2.5900 -0.4800 0.0000 C 0 0 0 0 0 0 1.9900 0.2500 0.0000 C 0 0 0 0 0 0 2.3900 1.1800 0.0000 C 0 0 0 0 0 0 1.7500 2.0100 0.0000 C 0 0 0 0 0 0 2.1600 2.9600 0.0000 C 0 0 0 0 0 0 1.5500 3.7500 0.0000 C 0 0 0 0 0 0 0.5700 3.6200 0.0000 C 0 0 0 0 0 0 0.2300 2.6700 0.0000 C 0 0 0 0 0 0 0.8300 1.8700 0.0000 C 0 0 0 0 0 0 0.0800 -2.9700 0.0000 N 0 0 0 0 0 0 -0.9200 -2.9700 0.0000 C 0 0 0 0 0 0 -1.2400 -2.0100 0.0000 O 0 0 0 0 0 0 -1.6200 -3.7100 0.0000 C 0 0 0 0 0 0 -2.5900 -3.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 15 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 M END > (8949) ST089202 > (8949) C14H17N3OS > (8949) 275.374603271484 > (8949) FREE > (8949) 112 > (8949) E > (8949) 10 > (8949) MyriaScreenII > (8949) http://myriascreen.com/ > (8949) c1(sc(CCCc2ccccc2)nn1)NC(=O)CC > (8949) N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]propanamide > (8949) 4 > (8949) 4 > (8949) 4 > (8949) -4.13061952590942 > (8949) 3.09596705436707 > (8949) 1 > (8949) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8500 -1.3700 0.0000 N 0 0 0 0 0 0 0.0000 -1.9500 0.0000 C 0 0 0 0 0 0 0.8100 -1.3000 0.0000 C 0 0 0 0 0 0 0.4700 -0.3900 0.0000 C 0 0 0 0 0 0 1.0700 0.4500 0.0000 C 0 0 0 0 0 0 2.0700 0.4500 0.0000 N 0 0 0 0 0 0 2.7700 1.2200 0.0000 C 0 0 0 0 0 0 3.6200 1.0700 0.0000 C 0 0 0 0 0 0 4.0000 0.1400 0.0000 O 0 0 0 0 0 0 3.3600 -0.6100 0.0000 C 0 0 0 0 0 0 4.3100 1.8400 0.0000 C 0 0 0 0 0 0 3.9000 2.8100 0.0000 C 0 0 0 0 0 0 2.9000 2.9700 0.0000 C 0 0 0 0 0 0 2.3700 2.1700 0.0000 C 0 0 0 0 0 0 0.6700 1.1900 0.0000 O 0 0 0 0 0 0 -0.5700 -0.4000 0.0000 C 0 0 0 0 0 0 0.0400 -2.9700 0.0000 O 0 0 0 0 0 0 -1.8100 -1.6900 0.0000 C 0 0 0 0 0 0 -2.5700 -1.0200 0.0000 C 0 0 0 0 0 0 -3.5600 -1.3200 0.0000 O 0 0 0 0 0 0 -4.3100 -0.6600 0.0000 C 0 0 0 0 0 0 -1.9500 -2.6500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 2 0 6 7 1 0 7 8 1 0 7 14 2 0 8 9 1 0 8 11 2 0 9 10 1 0 11 12 1 0 12 13 2 0 13 14 1 0 18 19 1 0 18 22 1 0 19 20 1 0 20 21 1 0 M END > (8950) ST089205 > (8950) C16H22N2O4 > (8950) 306.361755371094 > (8950) FREE > (8950) 112 > (8950) F > (8950) 10 > (8950) MyriaScreenII > (8950) http://myriascreen.com/ > (8950) N1(C(CC(C1)C(Nc1c(OC)cccc1)=O)=O)C(COC)C > (8950) [1-(2-methoxy-isopropyl)-5-oxopyrrolidin-3-yl]-N-(2-methoxyphenyl)carboxamide > (8950) 6 > (8950) 4 > (8950) 5 > (8950) -3.78409457206726 > (8950) 1.56624186038971 > (8950) 4 > (8950) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 1.3100 0.5100 0.0000 C 0 0 0 0 0 0 0.4200 1.0200 0.0000 C 0 0 0 0 0 0 -0.4500 0.5000 0.0000 C 0 0 0 0 0 0 -0.4500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.3100 -1.0200 0.0000 C 0 0 0 0 0 0 -2.1600 -0.5500 0.0000 C 0 0 0 0 0 0 -2.1900 0.4300 0.0000 C 0 0 0 0 0 0 -1.3400 0.9900 0.0000 C 0 0 0 0 0 0 -3.0500 -1.0200 0.0000 O 0 0 0 0 0 0 2.2000 1.0200 0.0000 O 0 0 0 0 0 0 3.0500 0.5500 0.0000 C 0 0 0 0 0 0 1.3100 -0.4800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 12 2 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 10 11 1 0 M END > (8951) ST089227 > (8951) C9H10O3 > (8951) 166.176605224609 > (8951) FREE > (8951) 112 > (8951) G > (8951) 10 > (8951) MyriaScreenII > (8951) http://myriascreen.com/ > (8951) C(=O)(Cc1ccc(cc1)O)OC > (8951) methyl 2-(4-hydroxyphenyl)acetate > (8951) 3 > (8951) 4 > (8951) 3 > (8951) -3.03369355201721 > (8951) 1.56558358669281 > (8951) 3 > (8951) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -2.1600 -0.0100 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0100 0.0000 C 0 0 0 0 0 0 -1.3000 -1.5100 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0100 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.4900 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 O 0 0 0 0 0 0 1.3000 0.0100 0.0000 C 0 0 0 0 0 0 2.1600 0.5100 0.0000 C 0 0 0 0 0 0 3.0300 0.0100 0.0000 O 0 0 0 0 0 0 2.1600 1.5100 0.0000 O 0 0 0 0 0 0 -3.0300 -1.5100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 M END > (8952) ST089302 > (8952) C9H10O3 > (8952) 166.176605224609 > (8952) > (8952) 112 > (8952) H > (8952) 10 > (8952) MyriaScreenII > (8952) http://myriascreen.com/ > (8952) c1c(C)ccc(OCC(O)=O)c1 > (8952) 2-(4-methylphenoxy)acetic acid > (8952) 3 > (8952) 4 > (8952) 3 > (8952) -3.14895915985107 > (8952) 2.08820772171021 > (8952) 3 > (8952) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -2.1600 0.4900 0.0000 C 0 0 0 0 0 0 -2.1600 -0.5100 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0100 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5100 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.9900 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 O 0 0 0 0 0 0 1.3000 0.5100 0.0000 C 0 0 0 0 0 0 2.1600 1.0100 0.0000 C 0 0 0 0 0 0 3.0300 0.5100 0.0000 O 0 0 0 0 0 0 2.1600 2.0100 0.0000 O 0 0 0 0 0 0 -1.3000 -2.0100 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 12 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 M END > (8953) ST089305 > (8953) C10H12O3 > (8953) 180.203475952148 > (8953) > (8953) 112 > (8953) A > (8953) 11 > (8953) MyriaScreenII > (8953) http://myriascreen.com/ > (8953) c1c(C)c(cc(OCC(O)=O)c1)C > (8953) 2-(3,4-dimethylphenoxy)acetic acid > (8953) 3 > (8953) 4 > (8953) 4 > (8953) -3.36687445640564 > (8953) 2.54255700111389 > (8953) 3 > (8953) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.1500 1.1300 0.0000 C 0 0 0 0 0 0 1.4700 0.1800 0.0000 C 0 0 0 0 0 0 0.6600 -0.4100 0.0000 S 0 0 0 0 0 0 -0.1400 0.1700 0.0000 C 0 0 0 0 0 0 0.1500 1.1300 0.0000 C 0 0 0 0 0 0 -0.4300 1.9000 0.0000 C 0 0 0 0 0 0 -1.1200 -0.0500 0.0000 C 0 0 0 0 0 0 -1.4400 -0.9900 0.0000 C 0 0 0 0 0 0 -0.7800 -1.7400 0.0000 C 0 0 0 0 0 0 -1.1100 -2.7000 0.0000 C 0 0 0 0 0 0 -2.0800 -2.8700 0.0000 C 0 0 0 0 0 0 -2.7500 -2.1200 0.0000 C 0 0 0 0 0 0 -2.4300 -1.2000 0.0000 C 0 0 0 0 0 0 2.4500 -0.0900 0.0000 N 0 0 0 0 0 0 1.7700 1.9400 0.0000 C 0 0 0 0 0 0 2.7500 1.8500 0.0000 O 0 0 0 0 0 0 1.3300 2.8700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 2 0 15 17 1 0 M END > (8954) ST089308 > (8954) C13H14N2OS > (8954) 246.333038330078 > (8954) > (8954) 112 > (8954) B > (8954) 11 > (8954) MyriaScreenII > (8954) http://myriascreen.com/ > (8954) c1(c(sc(c1C)Cc1ccccc1)N)C(=O)N > (8954) 2-amino-4-methyl-5-benzylthiophene-3-carboxamide > (8954) 3 > (8954) 4 > (8954) 2 > (8954) -3.69201278686523 > (8954) 2.80908894538879 > (8954) 1 > (8954) 4 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 2.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 O 0 0 0 0 0 0 0.4400 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.7500 0.0000 O 0 0 0 0 0 0 1.3000 -2.2500 0.0000 O 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 12 13 1 0 M END > (8955) ST089320 > (8955) C10H12O3 > (8955) 180.203475952148 > (8955) > (8955) 112 > (8955) C > (8955) 11 > (8955) MyriaScreenII > (8955) http://myriascreen.com/ > (8955) c1ccc(OC(C(=O)O)CC)cc1 > (8955) 2-phenoxybutanoic acid > (8955) 3 > (8955) 4 > (8955) 4 > (8955) -3.31935548782349 > (8955) 2.37448310852051 > (8955) 3 > (8955) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 1.9900 -0.9300 0.0000 C 0 0 0 0 0 0 2.5200 -0.0300 0.0000 C 0 0 0 0 0 0 2.0100 0.8200 0.0000 C 0 0 0 0 0 0 1.0100 0.8200 0.0000 N 0 0 0 0 0 0 0.4900 1.6700 0.0000 C 0 0 0 0 0 0 -0.5200 1.6800 0.0000 C 0 0 0 0 0 0 -1.0300 2.5100 0.0000 O 0 0 0 0 0 0 -2.0200 2.5000 0.0000 C 0 0 0 0 0 0 -2.5400 3.3800 0.0000 C 0 0 0 0 0 0 -3.5400 3.3600 0.0000 C 0 0 0 0 0 0 -4.0300 2.5100 0.0000 C 0 0 0 0 0 0 -3.5200 1.6300 0.0000 C 0 0 0 0 0 0 -2.5000 1.6400 0.0000 C 0 0 0 0 0 0 -1.0000 0.8000 0.0000 C 0 0 0 0 0 0 0.9700 2.5400 0.0000 O 0 0 0 0 0 0 2.5100 1.7000 0.0000 C 0 0 0 0 0 0 3.5200 1.7000 0.0000 C 0 0 0 0 0 0 4.0300 0.8200 0.0000 C 0 0 0 0 0 0 3.5200 -0.0300 0.0000 C 0 0 0 0 0 0 2.5100 -1.7700 0.0000 N 0 0 0 0 0 0 2.0200 -2.6400 0.0000 C 0 0 0 0 0 0 2.7300 -3.3800 0.0000 C 0 0 0 0 0 0 3.5900 -2.9700 0.0000 C 0 0 0 0 0 0 3.4900 -1.9700 0.0000 C 0 0 0 0 0 0 1.0000 -0.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 25 2 0 2 3 1 0 2 19 2 0 3 4 1 0 3 16 2 0 4 5 1 0 5 6 1 0 5 15 2 0 6 7 1 0 6 14 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 1 0 20 24 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (8956) ST089332 > (8956) C20H22N2O3 > (8956) 338.406372070313 > (8956) > (8956) 112 > (8956) D > (8956) 11 > (8956) MyriaScreenII > (8956) http://myriascreen.com/ > (8956) C(c1c(NC(C(Oc2ccccc2)C)=O)cccc1)(N1CCCC1)=O > (8956) 2-phenoxy-N-[2-(pyrrolidinylcarbonyl)phenyl]propanamide > (8956) 5 > (8956) 4 > (8956) 3 > (8956) -4.81832838058472 > (8956) 4.30874538421631 > (8956) 3 > (8956) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.2400 3.5000 0.0000 N 0 0 0 0 0 0 2.2400 3.5000 0.0000 C 0 0 0 0 0 0 2.8300 2.6700 0.0000 N 0 0 0 0 0 0 3.7800 2.9800 0.0000 C 0 0 0 0 0 0 3.7900 3.9700 0.0000 C 0 0 0 0 0 0 2.8400 4.2900 0.0000 S 0 0 0 0 0 0 0.7400 2.6200 0.0000 C 0 0 0 0 0 0 -0.2600 2.6200 0.0000 C 0 0 0 0 0 0 -0.7600 1.7700 0.0000 C 0 0 0 0 0 0 -1.7800 1.7700 0.0000 C 0 0 0 0 0 0 -2.2900 0.9100 0.0000 O 0 0 0 0 0 0 -1.8100 0.0200 0.0000 C 0 0 0 0 0 0 -2.3100 -0.8200 0.0000 C 0 0 0 0 0 0 -1.8100 -1.6900 0.0000 O 0 0 0 0 0 0 -2.3200 -2.5600 0.0000 C 0 0 0 0 0 0 -1.8000 -3.4200 0.0000 C 0 0 0 0 0 0 -2.2900 -4.2700 0.0000 C 0 0 0 0 0 0 -3.3100 -4.2900 0.0000 C 0 0 0 0 0 0 -3.7900 -3.4200 0.0000 C 0 0 0 0 0 0 -3.3100 -2.5700 0.0000 C 0 0 0 0 0 0 -2.2800 2.6200 0.0000 C 0 0 0 0 0 0 -1.7500 3.5100 0.0000 C 0 0 0 0 0 0 -0.7600 3.5000 0.0000 C 0 0 0 0 0 0 1.2400 1.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 7 24 2 0 8 9 2 0 8 23 1 0 9 10 1 0 10 11 1 0 10 21 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 1 0 22 23 2 0 M END > (8957) ST089340 > (8957) C18H16N2O3S > (8957) 340.402709960938 > (8957) > (8957) 112 > (8957) E > (8957) 11 > (8957) MyriaScreenII > (8957) http://myriascreen.com/ > (8957) N(c1nccs1)C(c1cc(OCCOc2ccccc2)ccc1)=O > (8957) [3-(2-phenoxyethoxy)phenyl]-N-(1,3-thiazol-2-yl)carboxamide > (8957) 5 > (8957) 4 > (8957) 5 > (8957) -4.56465625762939 > (8957) 3.61472702026367 > (8957) 3 > (8957) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 0.9000 0.0000 0.0000 C 0 0 0 0 0 0 1.3300 0.8500 0.0000 C 0 0 0 0 0 0 0.8100 1.6700 0.0000 C 0 0 0 0 0 0 -1.0400 1.6700 0.0000 N 0 0 0 0 0 0 -1.5300 0.8300 0.0000 C 0 0 0 0 0 0 -2.4900 0.8800 0.0000 C 0 0 0 0 0 0 -2.9900 0.0700 0.0000 O 0 0 0 0 0 0 -2.5700 -0.8000 0.0000 C 0 0 0 0 0 0 -3.1100 -1.6200 0.0000 C 0 0 0 0 0 0 -2.6700 -2.5000 0.0000 C 0 0 0 0 0 0 -1.6900 -2.5600 0.0000 C 0 0 0 0 0 0 -1.1600 -1.7600 0.0000 C 0 0 0 0 0 0 -1.5900 -0.8600 0.0000 C 0 0 0 0 0 0 -2.9400 1.7500 0.0000 C 0 0 0 0 0 0 -2.3900 2.5500 0.0000 C 0 0 0 0 0 0 -1.0700 0.0200 0.0000 O 0 0 0 0 0 0 1.2700 2.5200 0.0000 C 0 0 0 0 0 0 2.2100 2.5600 0.0000 C 0 0 0 0 0 0 2.7300 1.7300 0.0000 C 0 0 0 0 0 0 2.2700 0.8900 0.0000 C 0 0 0 0 0 0 1.5200 -0.7400 0.0000 N 0 0 0 0 0 0 2.4800 -0.5700 0.0000 C 0 0 0 0 0 0 3.1100 -1.3300 0.0000 C 0 0 0 0 0 0 2.7500 -2.2500 0.0000 O 0 0 0 0 0 0 1.8100 -2.4000 0.0000 C 0 0 0 0 0 0 1.1800 -1.6400 0.0000 C 0 0 0 0 0 0 -0.0900 -0.1600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 27 2 0 2 3 1 0 2 20 2 0 3 4 1 0 3 17 2 0 4 5 1 0 5 6 1 0 5 16 2 0 6 7 1 0 6 14 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 1 0 21 26 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > (8958) ST089344 > (8958) C21H24N2O4 > (8958) 368.432647705078 > (8958) > (8958) 112 > (8958) F > (8958) 11 > (8958) MyriaScreenII > (8958) http://myriascreen.com/ > (8958) C(c1c(NC(C(Oc2ccccc2)CC)=O)cccc1)(N1CCOCC1)=O > (8958) N-[2-(morpholin-4-ylcarbonyl)phenyl]-2-phenoxybutanamide > (8958) 6 > (8958) 4 > (8958) 4 > (8958) -4.74147701263428 > (8958) 3.59633588790894 > (8958) 4 > (8958) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -2.2200 0.4700 0.0000 C 0 0 0 0 0 0 -1.7100 1.3300 0.0000 N 0 0 0 0 0 0 -0.7100 1.3300 0.0000 C 0 0 0 0 0 0 -0.1800 0.4600 0.0000 C 0 0 0 0 0 0 0.7900 0.4600 0.0000 C 0 0 0 0 0 0 1.3200 1.3300 0.0000 C 0 0 0 0 0 0 2.2900 1.3300 0.0000 N 0 0 0 0 0 0 2.8200 2.1700 0.0000 C 0 0 0 0 0 0 2.3200 3.0300 0.0000 O 0 0 0 0 0 0 3.8400 2.1700 0.0000 C 0 0 0 0 0 0 2.8100 0.4300 0.0000 C 0 0 0 0 0 0 0.8200 2.1700 0.0000 C 0 0 0 0 0 0 -0.1800 2.1800 0.0000 C 0 0 0 0 0 0 -3.2000 0.5300 0.0000 C 0 0 0 0 0 0 -3.7200 -0.3000 0.0000 O 0 0 0 0 0 0 -3.2800 -1.2100 0.0000 C 0 0 0 0 0 0 -2.2700 -1.2700 0.0000 C 0 0 0 0 0 0 -1.8400 -2.2000 0.0000 C 0 0 0 0 0 0 -2.3800 -3.0300 0.0000 C 0 0 0 0 0 0 -3.3900 -2.9600 0.0000 C 0 0 0 0 0 0 -3.8400 -2.0600 0.0000 C 0 0 0 0 0 0 -3.6700 1.4200 0.0000 C 0 0 0 0 0 0 -3.1000 2.2400 0.0000 C 0 0 0 0 0 0 -1.7400 -0.3700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 24 2 0 2 3 1 0 3 4 2 0 3 13 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 12 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 10 1 0 12 13 2 0 14 15 1 0 14 22 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 22 23 1 0 M END > (8959) ST089345 > (8959) C19H22N2O3 > (8959) 326.395355224609 > (8959) > (8959) 112 > (8959) G > (8959) 11 > (8959) MyriaScreenII > (8959) http://myriascreen.com/ > (8959) C(Nc1ccc(N(C(=O)C)C)cc1)(C(Oc1ccccc1)CC)=O > (8959) N-[4-(N-methylacetylamino)phenyl]-2-phenoxybutanamide > (8959) 5 > (8959) 4 > (8959) 3 > (8959) -4.67279672622681 > (8959) 3.97582578659058 > (8959) 3 > (8959) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 0.7900 0.0000 0.0000 C 0 0 0 0 0 0 0.2900 0.8600 0.0000 N 0 0 0 0 0 0 -0.7000 0.8600 0.0000 C 0 0 0 0 0 0 -1.2300 1.7300 0.0000 C 0 0 0 0 0 0 -2.2600 1.7100 0.0000 C 0 0 0 0 0 0 -2.7200 0.7900 0.0000 C 0 0 0 0 0 0 -3.7200 0.8000 0.0000 O 0 0 0 0 0 0 -4.2100 -0.0500 0.0000 C 0 0 0 0 0 0 -5.2200 -0.0800 0.0000 C 0 0 0 0 0 0 -5.9000 0.6100 0.0000 O 0 0 0 0 0 0 -6.8200 0.1900 0.0000 C 0 0 0 0 0 0 -6.7000 -0.7700 0.0000 C 0 0 0 0 0 0 -5.7100 -0.9500 0.0000 C 0 0 0 0 0 0 -2.1900 -0.0400 0.0000 C 0 0 0 0 0 0 -1.1900 -0.0100 0.0000 C 0 0 0 0 0 0 1.7900 0.0000 0.0000 C 0 0 0 0 0 0 2.2800 -0.8700 0.0000 O 0 0 0 0 0 0 3.2900 -0.8600 0.0000 C 0 0 0 0 0 0 3.7800 -1.7300 0.0000 C 0 0 0 0 0 0 4.7900 -1.7300 0.0000 C 0 0 0 0 0 0 5.3000 -0.8700 0.0000 C 0 0 0 0 0 0 4.8000 0.0000 0.0000 C 0 0 0 0 0 0 3.8000 0.0000 0.0000 C 0 0 0 0 0 0 6.3000 -0.8700 0.0000 O 0 0 0 0 0 0 6.8200 0.0000 0.0000 C 0 0 0 0 0 0 2.3100 0.8600 0.0000 C 0 0 0 0 0 0 0.2800 -0.8600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 27 2 0 2 3 1 0 3 4 2 0 3 15 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 14 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 2 0 16 17 1 0 16 26 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 2 0 24 25 1 0 M END > (8960) ST089358 > (8960) C21H25NO5 > (8960) 371.433227539063 > (8960) > (8960) 112 > (8960) H > (8960) 11 > (8960) MyriaScreenII > (8960) http://myriascreen.com/ > (8960) C(Nc1ccc(OCC2OCCC2)cc1)(C(Oc1ccc(cc1)OC)C)=O > (8960) 2-(4-methoxyphenoxy)-N-[4-(oxolan-2-ylmethoxy)phenyl]propanamide > (8960) 6 > (8960) 4 > (8960) 4 > (8960) -4.9136381149292 > (8960) 4.31496906280518 > (8960) 5 > (8960) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.5600 2.5000 0.0000 C 0 0 0 0 0 0 -0.5600 1.5000 0.0000 C 0 0 0 0 0 0 0.3100 1.0000 0.0000 C 0 0 0 0 0 0 1.1700 1.5000 0.0000 N 0 0 0 0 0 0 1.1700 2.5000 0.0000 C 0 0 0 0 0 0 0.3100 3.0000 0.0000 C 0 0 0 0 0 0 0.3100 0.0000 0.0000 N 0 0 0 0 0 0 -0.5600 -0.5000 0.0000 C 0 0 0 0 0 0 -0.5600 -1.5000 0.0000 C 0 0 0 0 0 0 0.3100 -2.0000 0.0000 N 0 0 0 0 0 0 1.1700 -1.5000 0.0000 C 0 0 0 0 0 0 1.1700 -0.5000 0.0000 C 0 0 0 0 0 0 0.3100 -3.0000 0.0000 C 0 0 0 0 0 0 -1.4300 1.0000 0.0000 C 0 0 0 0 0 0 -2.2900 1.5000 0.0000 C 0 0 0 0 0 0 -2.2900 2.5000 0.0000 C 0 0 0 0 0 0 -1.4300 3.0000 0.0000 C 0 0 0 0 0 0 2.2900 1.0500 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 14 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (8961) R946907 > (8961) C14H18BrN3 > (8961) 308.221130371094 > (8961) > (8961) 113 > (8961) A > (8961) 2 > (8961) MyriaScreenII > (8961) http://myriascreen.com/ > (8961) c12c(c(ncc1)N1CCN(CC1)C)cccc2.Br > (8961) 1-isoquinolyl-4-methylpiperazine, bromide > (8961) 3 > (8961) 4 > (8961) 0 > (8961) -4.5974588394165 > (8961) 4.19892263412476 > (8961) 0 > (8961) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.0000 -3.2500 0.0000 N 0 0 0 0 0 0 0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 O 0 0 0 0 0 0 0.0000 2.7500 0.0000 O 0 0 0 0 0 0 0.8700 3.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 O 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 N 0 0 0 0 0 0 1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -3.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 21 1 0 3 4 1 0 4 5 2 0 4 20 1 0 5 6 1 0 5 18 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 16 1 0 10 11 1 0 10 14 1 0 11 12 2 0 11 13 1 0 14 15 1 0 16 17 1 0 18 19 3 0 22 23 3 0 M END > (8962) R947040 > (8962) C17H17N3O3 > (8962) 311.340393066406 > (8962) > (8962) 113 > (8962) B > (8962) 2 > (8962) MyriaScreenII > (8962) http://myriascreen.com/ > (8962) C1(=C(NC(=C(C1c1cc(c(c(c1)O)OC)OC)C#N)C)C)C#N > (8962) 4-(3-hydroxy-4,5-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbo nitrile > (8962) 6 > (8962) 4 > (8962) 4 > (8962) -3.81405401229858 > (8962) 1.97518873214722 > (8962) 3 > (8962) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.2500 0.9600 0.0000 C 0 0 0 0 0 0 -1.2500 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 N 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 0.4200 0.9600 0.0000 C 0 0 0 0 0 0 1.2500 1.4400 0.0000 C 0 0 0 0 0 0 2.0800 0.9600 0.0000 C 0 0 0 0 0 0 2.9100 1.4400 0.0000 C 0 0 0 0 0 0 3.7400 0.9600 0.0000 N 0 0 0 0 0 0 2.0800 0.0000 0.0000 C 0 0 0 0 0 0 1.2500 -0.4800 0.0000 N 0 0 0 0 0 0 -2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9100 0.0000 0.0000 C 0 0 0 0 0 0 -2.9100 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 1.4400 0.0000 C 0 0 0 0 0 0 -3.7400 1.4400 0.0000 Br 0 0 0 0 0 0 -2.0800 -1.4400 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 3 0 10 11 3 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 16 1 0 M END > (8963) R947539 > (8963) C12H5Br2N3 > (8963) 350.999908447266 > (8963) > (8963) 113 > (8963) C > (8963) 2 > (8963) MyriaScreenII > (8963) http://myriascreen.com/ > (8963) c12c([nH]cc2/C=C(\C#N)C#N)c(cc(c1)Br)Br > (8963) [(5,7-dibromoindol-3-yl)methylene]methane-1,1-dicarbonitrile > (8963) 3 > (8963) 4 > (8963) 1 > (8963) -3.98275327682495 > (8963) 3.04375982284546 > (8963) 0 > (8963) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 -1.9500 0.0000 C 0 0 0 0 0 0 0.0000 -2.4400 0.0000 N 0 0 0 0 0 0 0.8400 -1.9500 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 N 0 0 0 0 0 0 0.8400 1.9500 0.0000 C 0 0 0 0 0 0 0.0000 2.4400 0.0000 N 0 0 0 0 0 0 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 1.6900 0.4900 0.0000 O 0 0 0 0 0 0 2.5300 -0.9700 0.0000 C 0 0 0 0 0 0 2.5300 -1.9500 0.0000 C 0 0 0 0 0 0 1.6900 -2.4400 0.0000 C 0 0 0 0 0 0 3.3800 -2.4400 0.0000 C 0 0 0 0 0 0 3.3800 -1.4600 0.0000 C 0 0 0 0 0 0 -1.6900 -2.4400 0.0000 C 0 0 0 0 0 0 -2.5300 -1.9500 0.0000 C 0 0 0 0 0 0 -3.3800 -2.4400 0.0000 C 0 0 0 0 0 0 -2.5300 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6900 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6900 0.4900 0.0000 O 0 0 0 0 0 0 -3.3800 -1.4600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 23 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 19 20 1 0 20 21 1 0 20 22 1 0 20 25 1 0 22 23 1 0 23 24 2 0 M END > (8964) R947822 > (8964) C20H25N3O2 > (8964) 339.437530517578 > (8964) > (8964) 113 > (8964) D > (8964) 2 > (8964) MyriaScreenII > (8964) http://myriascreen.com/ > (8964) C12=C(NC3=C(C1c1[nH]cnc1)C(=O)CC(C3)(C)C)CC(C)(CC2=O)C > (8964) 9-imidazol-5-yl-3,3,6,6-tetramethyl-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dio ne > (8964) 5 > (8964) 4 > (8964) 1 > (8964) -4.52503538131714 > (8964) 3.4704921245575 > (8964) 2 > (8964) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 -0.8400 -1.9400 0.0000 C 0 0 0 0 0 0 0.0000 -2.4300 0.0000 N 0 0 0 0 0 0 0.8400 -1.9400 0.0000 C 0 0 0 0 0 0 0.8400 -0.9700 0.0000 C 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 0.8400 0.9700 0.0000 N 0 0 0 0 0 0 0.8400 1.9400 0.0000 C 0 0 0 0 0 0 0.0000 2.4300 0.0000 N 0 0 0 0 0 0 -0.8400 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 -0.4900 0.0000 C 0 0 0 0 0 0 1.6800 0.4900 0.0000 O 0 0 0 0 0 0 2.5200 -0.9700 0.0000 O 0 0 0 0 0 0 3.3700 -0.4900 0.0000 C 0 0 0 0 0 0 1.6800 -2.4300 0.0000 C 0 0 0 0 0 0 -1.6800 -2.4300 0.0000 C 0 0 0 0 0 0 -2.5200 -1.9400 0.0000 C 0 0 0 0 0 0 -3.3700 -2.4300 0.0000 C 0 0 0 0 0 0 -2.5200 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 0.4900 0.0000 O 0 0 0 0 0 0 -3.3700 -1.4600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 2 0 4 16 1 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 12 14 1 0 14 15 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 23 1 0 20 21 1 0 21 22 2 0 M END > (8965) R947857 > (8965) C17H21N3O3 > (8965) 315.372161865234 > (8965) > (8965) 113 > (8965) E > (8965) 2 > (8965) MyriaScreenII > (8965) http://myriascreen.com/ > (8965) C12=C(NC(=C(C1c1[nH]cnc1)C(=O)OC)C)CC(C)(CC2=O)C > (8965) methyl 4-imidazol-5-yl-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-c arboxylate > (8965) 6 > (8965) 4 > (8965) 3 > (8965) -4.07603597640991 > (8965) 2.59070110321045 > (8965) 3 > (8965) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -3.0000 0.0000 N 0 0 0 0 0 0 -0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 S 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.5000 0.0000 N 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.0000 0.0000 C 0 0 0 0 0 0 2.6000 1.5000 0.0000 O 0 0 0 0 0 0 3.4600 2.0000 0.0000 C 0 0 0 0 0 0 4.3300 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 3.0000 0.0000 O 0 0 0 0 0 0 -3.4600 -3.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -2.5000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (8966) R948799 > (8966) C17H20N2O2S > (8966) 316.424072265625 > (8966) > (8966) 113 > (8966) F > (8966) 2 > (8966) MyriaScreenII > (8966) http://myriascreen.com/ > (8966) c12c(nccc1SC1CCN(CC1)C(OCC)=O)cccc2 > (8966) ethyl 4-(4-quinolylthio)piperidinecarboxylate > (8966) 4 > (8966) 4 > (8966) 4 > (8966) -4.91897964477539 > (8966) 4.62245321273804 > (8966) 2 > (8966) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.9000 -0.6300 0.0000 C 0 0 0 0 0 0 -2.9000 0.3700 0.0000 C 0 0 0 0 0 0 -2.0300 0.8700 0.0000 C 0 0 0 0 0 0 -1.1700 0.3700 0.0000 C 0 0 0 0 0 0 -1.1700 -0.6300 0.0000 C 0 0 0 0 0 0 -2.0300 -1.1400 0.0000 C 0 0 0 0 0 0 -0.3800 -1.2500 0.0000 C 0 0 0 0 0 0 0.5900 -1.0300 0.0000 S 0 0 0 0 0 0 1.0200 -0.1200 0.0000 C 0 0 0 0 0 0 0.5900 0.7800 0.0000 C 0 0 0 0 0 0 -0.3900 0.9900 0.0000 C 0 0 0 0 0 0 -0.3900 1.9900 0.0000 N 0 0 0 0 0 0 1.1400 1.6000 0.0000 C 0 0 0 0 0 0 2.1400 1.5300 0.0000 C 0 0 0 0 0 0 2.5800 0.6400 0.0000 C 0 0 0 0 0 0 2.0200 -0.1900 0.0000 C 0 0 0 0 0 0 1.4600 -1.5300 0.0000 O 0 0 0 0 0 0 0.3400 -1.9900 0.0000 O 0 0 0 0 0 0 2.9000 -0.7100 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 17 2 0 8 18 2 0 9 10 2 0 9 16 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (8967) R948985 > (8967) C14H14ClNO2S > (8967) 295.789398193359 > (8967) > (8967) 113 > (8967) G > (8967) 2 > (8967) MyriaScreenII > (8967) http://myriascreen.com/ > (8967) c1ccc2c(c1)CS(c1c(C2N)cccc1)(=O)=O.Cl > (8967) 11-amino-6H,11H-dibenzo[c,f]thiepin-5,5-dione, chloride > (8967) 3 > (8967) 4 > (8967) 0 > (8967) -4.14644432067871 > (8967) 3.19433617591858 > (8967) 2 > (8967) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 1 0 0 0 0 0999 V2000 -3.4000 -0.2000 0.0000 C 0 0 1 0 0 0 -3.4000 0.8000 0.0000 C 0 0 0 0 0 0 -4.2800 1.3100 0.0000 C 0 0 1 0 0 0 -4.2800 2.3100 0.0000 H 0 0 0 0 0 0 -5.1500 0.8000 0.0000 C 0 0 0 0 0 0 -5.1500 -0.2000 0.0000 C 0 0 2 0 0 0 -6.0200 -0.7000 0.0000 H 0 0 0 0 0 0 -4.6400 -1.0700 0.0000 C 0 0 0 0 0 0 -3.8700 -0.8100 0.0000 C 0 0 1 0 0 0 -3.8700 -1.8200 0.0000 H 0 0 0 0 0 0 -2.9000 -1.0700 0.0000 C 0 0 0 0 0 0 -3.8700 0.1900 0.0000 C 0 0 0 0 0 0 -4.3800 -0.4600 0.0000 C 0 0 0 0 0 0 -2.5300 0.3000 0.0000 N 0 0 0 0 0 0 -1.5300 0.3000 0.0000 C 0 0 0 0 0 0 -1.0200 -0.5700 0.0000 S 0 0 0 0 0 0 -1.0200 1.1700 0.0000 N 0 0 0 0 0 0 -0.0200 1.1700 0.0000 N 0 0 0 0 0 0 0.4800 2.0400 0.0000 C 0 0 0 0 0 0 -0.0200 2.9100 0.0000 C 0 0 0 0 0 0 0.4800 3.7900 0.0000 O 0 0 0 0 0 0 -1.0200 2.9100 0.0000 N 0 0 0 0 0 0 -1.5300 3.7800 0.0000 C 0 0 0 0 0 0 -2.5300 3.7800 0.0000 C 0 0 0 0 0 0 -3.0400 4.6600 0.0000 C 0 0 0 0 0 0 -2.5300 5.5300 0.0000 C 0 0 0 0 0 0 -1.5300 5.5300 0.0000 C 0 0 0 0 0 0 -1.0200 4.6600 0.0000 C 0 0 0 0 0 0 -0.0200 4.6600 0.0000 Cl 0 0 0 0 0 0 -3.0400 6.4000 0.0000 Cl 0 0 0 0 0 0 -4.0400 4.6500 0.0000 Cl 0 0 0 0 0 0 1.4900 2.0400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 13 1 0 1 14 1 6 3 2 1 0 3 4 1 1 3 5 1 0 3 12 1 0 6 5 1 0 6 7 1 6 6 8 1 0 6 13 1 0 9 8 1 0 9 10 1 1 9 11 1 0 9 12 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 32 2 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 25 31 1 0 26 27 1 0 26 30 1 0 27 28 2 0 28 29 1 0 M END > (8968) R949582 > (8968) C19H21Cl3N4O2S > (8968) 475.825592041016 > (8968) > (8968) 113 > (8968) H > (8968) 2 > (8968) MyriaScreenII > (8968) http://myriascreen.com/ > (8968) C1[C]2(C[C@@H]3(C[C@H](C[C@@H]1(C3))(C2)))NC(=S)NNC(C(=O)Nc1cc(c(cc1Cl)Cl)Cl)=O > (8968) N-{[(adamantanylamino)thioxomethyl]amino}-N'-(2,4,5-trichlorophenyl)ethane-1,2 -diamide > (8968) 6 > (8968) 4 > (8968) 2 > (8968) -4.85258197784424 > (8968) 4.36601734161377 > (8968) 2 > (8968) 4 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -1.2400 -1.4300 0.0000 N 0 0 0 0 0 0 -2.0600 -0.9500 0.0000 C 0 0 0 0 0 0 -2.0600 0.0000 0.0000 C 0 0 0 0 0 0 -0.4100 0.0000 0.0000 N 0 0 0 0 0 0 -0.4200 -0.9500 0.0000 C 0 0 0 0 0 0 0.4100 -1.4300 0.0000 S 0 0 0 0 0 0 0.4100 0.4800 0.0000 C 0 0 0 0 0 0 1.2400 0.0000 0.0000 C 0 0 0 0 0 0 2.0600 0.4800 0.0000 C 0 0 0 0 0 0 2.8900 0.0000 0.0000 N 0 0 0 0 0 0 2.0600 1.4300 0.0000 O 0 0 0 0 0 0 1.2400 -0.9500 0.0000 C 0 0 0 0 0 0 2.0600 -1.4300 0.0000 N 0 0 0 0 0 0 2.0600 -0.4800 0.0000 O 0 0 0 0 0 0 -2.8900 -1.4300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 15 2 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 2 0 12 13 1 0 12 14 2 0 M END > (8969) R953431 > (8969) C7H8N4O3S > (8969) 228.231674194336 > (8969) > (8969) 113 > (8969) A > (8969) 3 > (8969) MyriaScreenII > (8969) http://myriascreen.com/ > (8969) N1C(CN(C1=S)\C=C(\C(N)=O)C(N)=O)=O > (8969) [(4-oxo-2-thioxo-1,3-diazolidinyl)methylene]methane-1,1-dicarboxamide > (8969) 7 > (8969) 4 > (8969) 2 > (8969) -1.67650783061981 > (8969) -2.6762809753418 > (8969) 3 > (8969) 5 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.5000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 3.0000 0.0000 O 0 0 0 0 0 0 2.1700 2.0000 0.0000 C 0 0 0 0 0 0 3.0300 1.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -3.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -3.0000 0.0000 Cl 0 0 0 0 0 0 -3.0300 -3.0000 0.0000 Cl 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 2 0 2 3 2 0 3 4 1 0 3 12 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 20 1 0 17 18 2 0 18 19 1 0 M END > (8970) R954942 > (8970) C16H9Cl2NO2 > (8970) 318.158386230469 > (8970) > (8970) 113 > (8970) B > (8970) 3 > (8970) MyriaScreenII > (8970) http://myriascreen.com/ > (8970) C1(C=C(c2c(C1=O)cccc2)Nc1ccc(cc1Cl)Cl)=O > (8970) 4-[(2,4-dichlorophenyl)amino]naphthalene-1,2-dione > (8970) 3 > (8970) 4 > (8970) 0 > (8970) -4.11588096618652 > (8970) 2.88103413581848 > (8970) 2 > (8970) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.7300 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 3.0000 0.0000 O 0 0 0 0 0 0 0.8700 2.0000 0.0000 C 0 0 0 0 0 0 1.7300 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -3.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -2.5000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 Cl 0 0 0 0 0 0 -0.8700 -3.0000 0.0000 Cl 0 0 0 0 0 0 -2.6000 2.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 2 0 2 3 2 0 3 4 1 0 3 12 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 14 20 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 M END > (8971) R954993 > (8971) C16H9Cl2NO2 > (8971) 318.158386230469 > (8971) > (8971) 113 > (8971) C > (8971) 3 > (8971) MyriaScreenII > (8971) http://myriascreen.com/ > (8971) C1(C=C(c2c(C1=O)cccc2)Nc1c(ccc(c1)Cl)Cl)=O > (8971) 4-[(2,5-dichlorophenyl)amino]naphthalene-1,2-dione > (8971) 3 > (8971) 4 > (8971) 0 > (8971) -4.10575914382935 > (8971) 2.84579372406006 > (8971) 2 > (8971) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 3.5000 0.0000 O 0 0 0 0 0 0 1.3000 2.5000 0.0000 O 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 N 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -2.5000 0.0000 Cl 0 0 0 0 0 0 1.3000 -3.5000 0.0000 Cl 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 1 0 5 8 2 0 6 7 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 16 1 0 14 15 2 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (8972) R956260 > (8972) C16H9Cl2NO2 > (8972) 318.158386230469 > (8972) > (8972) 113 > (8972) D > (8972) 3 > (8972) MyriaScreenII > (8972) http://myriascreen.com/ > (8972) c12c(C(=CC(C1=O)=O)Nc1cc(c(cc1)Cl)Cl)cccc2 > (8972) 4-[(3,4-dichlorophenyl)amino]naphthalene-1,2-dione > (8972) 3 > (8972) 4 > (8972) 0 > (8972) -4.1412558555603 > (8972) 2.96492981910706 > (8972) 2 > (8972) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.3000 2.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 3.7500 0.0000 O 0 0 0 0 0 0 1.3000 2.7500 0.0000 O 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 N 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.2500 0.0000 O 0 0 0 0 0 0 1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 1.3000 -3.2500 0.0000 C 0 0 0 0 0 0 2.1700 -3.7500 0.0000 C 0 0 0 0 0 0 3.0300 -3.2500 0.0000 C 0 0 0 0 0 0 3.0300 -2.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 2.2500 0.0000 C 0 0 0 0 0 0 -2.1700 2.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 1 0 5 8 2 0 6 7 2 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 1 0 13 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (8973) R956740 > (8973) C19H17NO4 > (8973) 323.348327636719 > (8973) > (8973) 113 > (8973) E > (8973) 3 > (8973) MyriaScreenII > (8973) http://myriascreen.com/ > (8973) c12c(C(=CC(C1=O)=O)NC(CO)C(O)c1ccccc1)cccc2 > (8973) 4-{[2-hydroxy-1-(hydroxymethyl)-2-phenylethyl]amino}naphthalene-1,2-dione > (8973) 5 > (8973) 4 > (8973) 5 > (8973) -3.45130109786987 > (8973) 0.565382421016693 > (8973) 4 > (8973) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 N 0 0 0 0 0 0 1.3000 0.2500 0.0000 N 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 O 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 4.7600 0.2500 0.0000 C 0 0 0 0 0 0 4.7600 1.2500 0.0000 N 0 0 0 0 0 0 3.9000 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 2.7500 0.0000 O 0 0 0 0 0 0 -1.3000 1.7500 0.0000 O 0 0 0 0 0 0 -3.9000 -1.7500 0.0000 N 0 0 0 0 0 0 -4.7600 -1.2500 0.0000 O 0 0 0 0 0 0 -3.9000 -2.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 21 2 0 9 10 1 0 9 20 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 22 23 2 0 22 24 1 0 M CHG 2 22 1 24 -1 M END > (8974) R959057 > (8974) C14H11N5O5 > (8974) 329.272033691406 > (8974) > (8974) 113 > (8974) F > (8974) 3 > (8974) MyriaScreenII > (8974) http://myriascreen.com/ > (8974) c1c(ccc(c1)NC(C(NNC(=O)c1ccncc1)=O)=O)[N+](=O)[O-] > (8974) N-(4-nitrophenyl)-N'-(4-pyridylcarbonylamino)ethane-1,2-diamide > (8974) 10 > (8974) 4 > (8974) 2 > (8974) -2.70588135719299 > (8974) -1.05381000041962 > (8974) 5 > (8974) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.5100 0.7200 0.0000 N 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 -0.7200 0.0000 N 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.7200 0.0000 C 0 0 0 0 0 0 -1.6700 1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 2.1700 0.0000 O 0 0 0 0 0 0 0.8400 0.7200 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7200 0.0000 N 0 0 0 0 0 0 1.6700 -0.7200 0.0000 S 0 0 0 0 0 0 1.6700 -1.6900 0.0000 C 0 0 0 0 0 0 2.5100 -2.1700 0.0000 C 0 0 0 0 0 0 1.6700 1.2100 0.0000 C 0 0 0 0 0 0 2.5100 0.7200 0.0000 C 0 0 0 0 0 0 3.3400 1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 -1.6900 0.0000 C 0 0 0 0 0 0 -3.3400 -0.7200 0.0000 O 0 0 0 0 0 0 -3.3400 1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 17 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 15 16 2 0 M END > (8975) R960314 > (8975) C12H16N4O2S > (8975) 280.350799560547 > (8975) > (8975) 113 > (8975) G > (8975) 3 > (8975) MyriaScreenII > (8975) http://myriascreen.com/ > (8975) n1(c(n(c2c(c1=O)n(c(n2)SCC)CC=C)C)=O)C > (8975) 8-ethylthio-1,3-dimethyl-7-prop-2-enyl-1,3,7-trihydropurine-2,6-dione > (8975) 6 > (8975) 4 > (8975) 4 > (8975) -3.88490056991577 > (8975) 2.00214648246765 > (8975) 2 > (8975) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.4900 0.7200 0.0000 N 0 0 0 0 0 0 0.3400 1.1900 0.0000 C 0 0 0 0 0 0 0.3300 2.1500 0.0000 C 0 0 0 0 0 0 -1.3200 2.1400 0.0000 C 0 0 0 0 0 0 -1.3100 1.1900 0.0000 C 0 0 0 0 0 0 -2.1300 0.7100 0.0000 N 0 0 0 0 0 0 -0.4900 -0.2400 0.0000 C 0 0 0 0 0 0 -1.3100 -0.7200 0.0000 C 0 0 0 0 0 0 -1.3100 -1.6700 0.0000 C 0 0 0 0 0 0 -0.4900 -2.1500 0.0000 C 0 0 0 0 0 0 0.3400 -1.6700 0.0000 C 0 0 0 0 0 0 0.3400 -0.7200 0.0000 C 0 0 0 0 0 0 0.8400 -0.4300 0.0000 Cl 0 0 0 0 0 0 -2.1400 -0.2400 0.0000 Cl 0 0 0 0 0 0 0.5800 4.0800 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 7 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 8 14 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 M END > (8976) R961671 > (8976) C10H11Cl3N2 > (8976) 265.568908691406 > (8976) > (8976) 113 > (8976) H > (8976) 3 > (8976) MyriaScreenII > (8976) http://myriascreen.com/ > (8976) N1(CCCC1=N)c1c(cccc1Cl)Cl.Cl > (8976) 1-(2,6-dichlorophenyl)pyrrolidin-2-imine, chloride > (8976) 2 > (8976) 4 > (8976) 0 > (8976) -4.10064840316772 > (8976) 3.80005240440369 > (8976) 0 > (8976) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.5100 0.7200 0.0000 N 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 -0.7200 0.0000 N 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.7200 0.0000 C 0 0 0 0 0 0 -1.6700 1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 2.1700 0.0000 O 0 0 0 0 0 0 0.8400 0.7200 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7200 0.0000 N 0 0 0 0 0 0 1.6700 -0.7200 0.0000 S 0 0 0 0 0 0 1.6700 -1.6900 0.0000 C 0 0 0 0 0 0 2.5100 -2.1700 0.0000 C 0 0 0 0 0 0 0.8400 -2.1700 0.0000 C 0 0 0 0 0 0 1.6700 1.2100 0.0000 C 0 0 0 0 0 0 2.5100 0.7200 0.0000 C 0 0 0 0 0 0 3.3500 1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 -1.6900 0.0000 C 0 0 0 0 0 0 -3.3500 -0.7200 0.0000 O 0 0 0 0 0 0 -3.3500 1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 20 1 0 2 3 1 0 2 19 2 0 3 4 1 0 3 18 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 15 16 1 0 16 17 2 0 M END > (8977) R962236 > (8977) C13H18N4O2S > (8977) 294.377685546875 > (8977) > (8977) 113 > (8977) A > (8977) 4 > (8977) MyriaScreenII > (8977) http://myriascreen.com/ > (8977) n1(c(n(c2c(c1=O)n(c(n2)SC(C)C)CC=C)C)=O)C > (8977) 1,3-dimethyl-8-(methylethylthio)-7-prop-2-enyl-1,3,7-trihydropurine-2,6-dione > (8977) 6 > (8977) 4 > (8977) 4 > (8977) -4.09365653991699 > (8977) 2.42325401306152 > (8977) 2 > (8977) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.2100 0.3700 0.0000 N 0 0 0 0 0 0 -2.2100 -0.5900 0.0000 C 0 0 0 0 0 0 -1.3800 -1.0700 0.0000 N 0 0 0 0 0 0 -0.5500 -0.5900 0.0000 C 0 0 0 0 0 0 -0.5500 0.3700 0.0000 C 0 0 0 0 0 0 -1.3800 0.8500 0.0000 C 0 0 0 0 0 0 -1.3800 1.8100 0.0000 O 0 0 0 0 0 0 1.1200 0.3700 0.0000 N 0 0 0 0 0 0 1.1200 -0.5900 0.0000 C 0 0 0 0 0 0 0.2900 -1.0700 0.0000 N 0 0 0 0 0 0 1.9600 -1.0700 0.0000 Br 0 0 0 0 0 0 1.6000 1.2000 0.0000 C 0 0 0 0 0 0 2.5700 1.2000 0.0000 C 0 0 0 0 0 0 3.0500 2.0400 0.0000 O 0 0 0 0 0 0 3.0500 0.3700 0.0000 N 0 0 0 0 0 0 -1.3800 -2.0400 0.0000 C 0 0 0 0 0 0 -3.0500 -1.0700 0.0000 O 0 0 0 0 0 0 -3.0500 0.8500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 3 16 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > (8978) R962317 > (8978) C9H10BrN5O3 > (8978) 316.114288330078 > (8978) > (8978) 113 > (8978) B > (8978) 4 > (8978) MyriaScreenII > (8978) http://myriascreen.com/ > (8978) n1(c(n(c2c(c1=O)n(c(n2)Br)CC(=O)N)C)=O)C > (8978) 2-(8-bromo-1,3-dimethyl-2,6-dioxo-1,3,7-trihydropurin-7-yl)acetamide > (8978) 8 > (8978) 4 > (8978) 2 > (8978) -2.63829183578491 > (8978) -1.04385948181152 > (8978) 3 > (8978) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.9200 0.4800 0.0000 N 0 0 0 0 0 0 -2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 N 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 1.9300 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 1.2500 -0.9600 0.0000 Br 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 2.0800 0.4800 0.0000 C 0 0 0 0 0 0 2.9200 0.9600 0.0000 O 0 0 0 0 0 0 3.7500 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 -1.9300 0.0000 C 0 0 0 0 0 0 -3.7500 -0.9600 0.0000 O 0 0 0 0 0 0 -3.7500 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 3 16 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (8979) R962325 > (8979) C10H13BrN4O3 > (8979) 317.142395019531 > (8979) > (8979) 113 > (8979) C > (8979) 4 > (8979) MyriaScreenII > (8979) http://myriascreen.com/ > (8979) n1(c(n(c2c(c1=O)n(c(n2)Br)CCOC)C)=O)C > (8979) 8-bromo-7-(2-methoxyethyl)-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione > (8979) 7 > (8979) 4 > (8979) 3 > (8979) -3.21418786048889 > (8979) 0.113381519913673 > (8979) 3 > (8979) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -3.3100 -0.9500 0.0000 S 0 0 0 0 0 0 -4.1300 -0.4700 0.0000 C 0 0 0 0 0 0 -4.1300 0.4800 0.0000 C 0 0 0 0 0 0 -2.4800 0.4800 0.0000 N 0 0 0 0 0 0 -2.4800 -0.4700 0.0000 C 0 0 0 0 0 0 -1.6600 -0.9500 0.0000 N 0 0 0 0 0 0 -0.8300 -0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8300 -2.3900 0.0000 C 0 0 0 0 0 0 -1.6600 -1.9100 0.0000 C 0 0 0 0 0 0 -2.4800 -2.3900 0.0000 O 0 0 0 0 0 0 -0.8300 -3.3400 0.0000 O 0 0 0 0 0 0 0.8200 -0.4800 0.0000 C 0 0 0 0 0 0 0.8200 0.4800 0.0000 O 0 0 0 0 0 0 1.6500 -0.9500 0.0000 C 0 0 0 0 0 0 1.6500 -1.9100 0.0000 C 0 0 0 0 0 0 2.4800 -2.3900 0.0000 C 0 0 0 0 0 0 3.3100 -1.9100 0.0000 C 0 0 0 0 0 0 3.3100 -0.9500 0.0000 C 0 0 0 0 0 0 2.4800 -0.4800 0.0000 C 0 0 0 0 0 0 4.1300 -2.3900 0.0000 F 0 0 0 0 0 0 -0.8300 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.9500 0.0000 C 0 0 0 0 0 0 0.0000 1.9100 0.0000 C 0 0 0 0 0 0 -0.8300 2.3900 0.0000 C 0 0 0 0 0 0 -1.6600 1.9100 0.0000 C 0 0 0 0 0 0 -1.6600 0.9500 0.0000 C 0 0 0 0 0 0 -0.8300 3.3400 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 7 22 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 2 0 13 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 28 1 0 26 27 2 0 M END > (8980) R963062 > (8980) C20H12F2N2O3S > (8980) 398.389770507813 > (8980) > (8980) 113 > (8980) D > (8980) 4 > (8980) MyriaScreenII > (8980) http://myriascreen.com/ > (8980) s1ccnc1N1C(C(=C(C1=O)O)C(=O)c1ccc(cc1)F)c1ccc(cc1)F > (8980) 5-(4-fluorophenyl)-4-[(4-fluorophenyl)carbonyl]-3-hydroxy-1-(1,3-thiazol-2-yl) -3-pyrrolin-2-one > (8980) 5 > (8980) 4 > (8980) 2 > (8980) -4.56965065002441 > (8980) 3.06911730766296 > (8980) 3 > (8980) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -2.9400 0.4800 0.0000 N 0 0 0 0 0 0 -2.9400 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1000 -0.9700 0.0000 N 0 0 0 0 0 0 -1.2600 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 0.4800 0.0000 C 0 0 0 0 0 0 -2.1000 0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 1.9400 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9700 0.0000 N 0 0 0 0 0 0 1.2600 -0.9700 0.0000 S 0 0 0 0 0 0 1.2600 -1.9400 0.0000 C 0 0 0 0 0 0 1.2600 0.9700 0.0000 C 0 0 0 0 0 0 2.1000 0.4800 0.0000 C 0 0 0 0 0 0 2.1000 -0.4900 0.0000 C 0 0 0 0 0 0 2.9400 -0.9700 0.0000 C 0 0 0 0 0 0 3.7800 -0.4900 0.0000 C 0 0 0 0 0 0 3.7800 0.4800 0.0000 C 0 0 0 0 0 0 2.9400 0.9700 0.0000 C 0 0 0 0 0 0 -2.1000 -1.9400 0.0000 C 0 0 0 0 0 0 -3.7800 -0.9700 0.0000 O 0 0 0 0 0 0 -3.7800 0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 20 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 13 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (8981) R963372 > (8981) C15H16N4O2S > (8981) 316.3837890625 > (8981) > (8981) 113 > (8981) E > (8981) 4 > (8981) MyriaScreenII > (8981) http://myriascreen.com/ > (8981) n1(c(n(c2c(c1=O)n(c(n2)SC)Cc1ccccc1)C)=O)C > (8981) 1,3-dimethyl-8-methylthio-7-benzyl-1,3,7-trihydropurine-2,6-dione > (8981) 6 > (8981) 4 > (8981) 2 > (8981) -4.31771183013916 > (8981) 2.81941103935242 > (8981) 2 > (8981) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 -1.9400 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4300 0.0000 N 0 0 0 0 0 0 0.4200 -1.9400 0.0000 C 0 0 0 0 0 0 0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 0.9700 0.0000 C 0 0 0 0 0 0 0.4200 1.9400 0.0000 C 0 0 0 0 0 0 -0.4200 2.4300 0.0000 C 0 0 0 0 0 0 -1.2600 1.9400 0.0000 C 0 0 0 0 0 0 -1.2600 0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 3.4000 0.0000 Cl 0 0 0 0 0 0 1.2600 -2.4300 0.0000 C 0 0 0 0 0 0 1.2600 -3.4000 0.0000 C 0 0 0 0 0 0 2.9400 -3.4000 0.0000 C 0 0 0 0 0 0 2.9400 -2.4300 0.0000 C 0 0 0 0 0 0 2.1000 -1.9400 0.0000 S 0 0 0 0 0 0 -2.1000 -2.4300 0.0000 O 0 0 0 0 0 0 -2.9400 -1.9400 0.0000 C 0 0 0 0 0 0 -2.1000 -0.4900 0.0000 C 0 0 0 0 0 0 -2.9400 -0.9700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 1 0 21 22 3 0 M END > (8982) R963585 > (8982) C17H11ClN2OS > (8982) 326.805908203125 > (8982) > (8982) 113 > (8982) F > (8982) 4 > (8982) MyriaScreenII > (8982) http://myriascreen.com/ > (8982) c1(c(nc(cc1c1ccc(cc1)Cl)c1cccs1)OC)C#N > (8982) 4-(4-chlorophenyl)-2-methoxy-6-(2-thienyl)pyridine-3-carbonitrile > (8982) 3 > (8982) 4 > (8982) 2 > (8982) -4.9490532875061 > (8982) 5.03006410598755 > (8982) 1 > (8982) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.6300 -0.7100 0.0000 C 0 0 0 0 0 0 -1.6300 -1.6500 0.0000 C 0 0 0 0 0 0 -0.8100 -2.1200 0.0000 N 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7100 0.0000 C 0 0 0 0 0 0 0.8100 -0.2400 0.0000 C 0 0 0 0 0 0 1.6300 -0.7100 0.0000 S 0 0 0 0 0 0 2.4400 -0.2400 0.0000 C 0 0 0 0 0 0 2.4400 0.7100 0.0000 N 0 0 0 0 0 0 0.8100 0.7100 0.0000 C 0 0 0 0 0 0 0.0000 1.1800 0.0000 O 0 0 0 0 0 0 3.2600 1.1800 0.0000 C 0 0 0 0 0 0 4.0700 0.7100 0.0000 C 0 0 0 0 0 0 3.2600 2.1200 0.0000 C 0 0 0 0 0 0 3.2600 -0.7100 0.0000 S 0 0 0 0 0 0 0.8100 -2.1200 0.0000 O 0 0 0 0 0 0 -2.4400 -2.1200 0.0000 C 0 0 0 0 0 0 -3.2600 -1.6500 0.0000 C 0 0 0 0 0 0 -3.2600 -0.7100 0.0000 C 0 0 0 0 0 0 -2.4400 -0.2400 0.0000 C 0 0 0 0 0 0 -4.0700 -0.2400 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 20 1 0 2 3 1 0 2 17 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 15 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 14 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 M END > (8983) R963801 > (8983) C14H11BrN2O2S2 > (8983) 383.289611816406 > (8983) > (8983) 113 > (8983) G > (8983) 4 > (8983) MyriaScreenII > (8983) http://myriascreen.com/ > (8983) c1/2c(NC(C2=C2\SC(N(C2=O)C(C)C)=S)=O)ccc(c1)Br > (8983) 5-(5-bromo-2-oxo(1H-benzo[d]azolin-3-ylidene))-3-(methylethyl)-2-thioxo-1,3-th iazolidin-4-one > (8983) 4 > (8983) 4 > (8983) 1 > (8983) -4.23221778869629 > (8983) 2.9036910533905 > (8983) 2 > (8983) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 1.7400 -0.1100 0.0000 N 0 0 0 0 0 0 0.9100 0.3700 0.0000 C 0 0 0 0 0 0 0.9100 1.3200 0.0000 C 0 0 0 0 0 0 2.5600 1.3200 0.0000 C 0 0 0 0 0 0 2.5600 0.3700 0.0000 C 0 0 0 0 0 0 3.3800 -0.1100 0.0000 O 0 0 0 0 0 0 3.3900 1.8000 0.0000 O 0 0 0 0 0 0 0.4300 2.1500 0.0000 C 0 0 0 0 0 0 -0.5200 2.1500 0.0000 C 0 0 0 0 0 0 -1.0000 2.9800 0.0000 C 0 0 0 0 0 0 -1.9600 2.9800 0.0000 C 0 0 0 0 0 0 -2.4300 2.1500 0.0000 C 0 0 0 0 0 0 -1.9600 1.3200 0.0000 C 0 0 0 0 0 0 -1.0000 1.3200 0.0000 C 0 0 0 0 0 0 -3.3900 2.1500 0.0000 F 0 0 0 0 0 0 0.9100 2.9800 0.0000 O 0 0 0 0 0 0 0.0800 -0.1100 0.0000 C 0 0 0 0 0 0 -0.7500 0.3700 0.0000 C 0 0 0 0 0 0 -1.5700 -0.1100 0.0000 C 0 0 0 0 0 0 -1.5700 -1.0700 0.0000 C 0 0 0 0 0 0 -0.7500 -1.5400 0.0000 C 0 0 0 0 0 0 0.0800 -1.0700 0.0000 C 0 0 0 0 0 0 -2.4000 -1.5400 0.0000 F 0 0 0 0 0 0 1.7400 -1.0700 0.0000 C 0 0 0 0 0 0 2.5700 -1.5400 0.0000 S 0 0 0 0 0 0 2.5700 -2.5000 0.0000 C 0 0 0 0 0 0 1.7400 -2.9800 0.0000 N 0 0 0 0 0 0 0.9100 -1.5500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 24 1 0 2 3 1 0 2 17 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 1 0 8 16 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 24 25 1 0 24 28 2 0 25 26 1 0 26 27 2 0 27 28 1 0 M END > (8984) R964662 > (8984) C19H11F2N3O3S > (8984) 399.377563476563 > (8984) > (8984) 113 > (8984) H > (8984) 4 > (8984) MyriaScreenII > (8984) http://myriascreen.com/ > (8984) N1(C(C(=C(C1=O)O)C(c1ccc(cc1)F)=O)c1ccc(cc1)F)c1scnn1 > (8984) 5-(4-fluorophenyl)-4-[(4-fluorophenyl)carbonyl]-3-hydroxy-1-(1,3,4-thiadiazol- 2-yl)-3-pyrrolin-2-one > (8984) 6 > (8984) 4 > (8984) 2 > (8984) -4.29019260406494 > (8984) 2.24310278892517 > (8984) 3 > (8984) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.9700 0.0000 C 0 0 0 0 0 0 -1.2600 -1.9400 0.0000 C 0 0 0 0 0 0 -0.4200 -2.4300 0.0000 N 0 0 0 0 0 0 0.4200 -1.9400 0.0000 C 0 0 0 0 0 0 0.4200 -0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 0.4900 0.0000 C 0 0 0 0 0 0 0.4200 0.9700 0.0000 C 0 0 0 0 0 0 0.4200 1.9400 0.0000 C 0 0 0 0 0 0 -0.4200 2.4300 0.0000 C 0 0 0 0 0 0 -1.2600 1.9400 0.0000 C 0 0 0 0 0 0 -1.2600 0.9700 0.0000 C 0 0 0 0 0 0 -0.4200 3.4000 0.0000 C 0 0 0 0 0 0 1.2600 -2.4300 0.0000 C 0 0 0 0 0 0 1.2600 -3.4000 0.0000 C 0 0 0 0 0 0 2.9400 -3.4000 0.0000 C 0 0 0 0 0 0 2.9400 -2.4300 0.0000 C 0 0 0 0 0 0 2.1000 -1.9400 0.0000 S 0 0 0 0 0 0 -2.1000 -2.4300 0.0000 O 0 0 0 0 0 0 -2.1000 -3.4000 0.0000 C 0 0 0 0 0 0 -2.1000 -0.4900 0.0000 C 0 0 0 0 0 0 -2.9400 -0.9700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 1 0 21 22 3 0 M END > (8985) R965456 > (8985) C18H14N2OS > (8985) 306.388031005859 > (8985) > (8985) 113 > (8985) A > (8985) 5 > (8985) MyriaScreenII > (8985) http://myriascreen.com/ > (8985) c1(c(nc(cc1c1ccc(cc1)C)c1cccs1)OC)C#N > (8985) 2-methoxy-4-(4-methylphenyl)-6-(2-thienyl)pyridine-3-carbonitrile > (8985) 3 > (8985) 4 > (8985) 2 > (8985) -4.96479177474976 > (8985) 5.08481121063232 > (8985) 1 > (8985) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 1.2400 -0.4700 0.0000 N 0 0 0 0 0 0 0.4200 0.0000 0.0000 C 0 0 0 0 0 0 0.4200 0.9500 0.0000 C 0 0 0 0 0 0 2.0600 0.9500 0.0000 N 0 0 0 0 0 0 2.0500 0.0000 0.0000 C 0 0 0 0 0 0 2.8700 -0.4700 0.0000 C 0 0 0 0 0 0 2.8700 -1.4100 0.0000 C 0 0 0 0 0 0 2.0500 -1.8800 0.0000 C 0 0 0 0 0 0 1.2400 -1.4100 0.0000 C 0 0 0 0 0 0 -0.4100 1.4200 0.0000 C 0 0 0 0 0 0 -1.2300 0.9500 0.0000 C 0 0 0 0 0 0 -2.0500 1.4200 0.0000 C 0 0 0 0 0 0 -2.0500 2.3700 0.0000 C 0 0 0 0 0 0 -1.2300 2.8500 0.0000 C 0 0 0 0 0 0 -0.4100 2.3700 0.0000 C 0 0 0 0 0 0 -0.4000 -0.4700 0.0000 N 0 0 0 0 0 0 -0.4000 -1.4200 0.0000 C 0 0 0 0 0 0 0.4200 -1.9000 0.0000 O 0 0 0 0 0 0 -1.2300 -1.9000 0.0000 C 0 0 0 0 0 0 -2.0500 -1.4200 0.0000 S 0 0 0 0 0 0 -2.8700 -1.9000 0.0000 C 0 0 0 0 0 0 -2.8700 -2.8500 0.0000 C 0 0 0 0 0 0 -1.2300 -2.8500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 2 16 1 0 3 4 1 0 3 10 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (8986) R966738 > (8986) C18H13N3OS > (8986) 319.386840820313 > (8986) > (8986) 113 > (8986) B > (8986) 5 > (8986) MyriaScreenII > (8986) http://myriascreen.com/ > (8986) n12c(c(nc1cccc2)c1ccccc1)NC(=O)c1sccc1 > (8986) N-(2-phenyl(4-hydroimidazo[1,2-a]pyridin-3-yl))-2-thienylcarboxamide > (8986) 4 > (8986) 4 > (8986) 1 > (8986) -4.88748073577881 > (8986) 4.77806282043457 > (8986) 1 > (8986) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -2.4500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.4500 -1.1800 0.0000 C 0 0 0 0 0 0 -1.6400 -1.6500 0.0000 N 0 0 0 0 0 0 -0.8200 -1.1800 0.0000 C 0 0 0 0 0 0 -0.8200 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 0.8200 -0.2400 0.0000 S 0 0 0 0 0 0 1.6400 0.2400 0.0000 C 0 0 0 0 0 0 1.6400 1.1800 0.0000 N 0 0 0 0 0 0 0.0000 1.1800 0.0000 C 0 0 0 0 0 0 -0.8200 1.6500 0.0000 O 0 0 0 0 0 0 2.4500 -0.2400 0.0000 N 0 0 0 0 0 0 2.4500 -1.1800 0.0000 C 0 0 0 0 0 0 3.2700 -1.6500 0.0000 C 0 0 0 0 0 0 4.0900 -1.1800 0.0000 C 0 0 0 0 0 0 4.0900 -0.2400 0.0000 C 0 0 0 0 0 0 3.2700 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 -3.2700 -1.6500 0.0000 C 0 0 0 0 0 0 -4.0900 -1.1800 0.0000 C 0 0 0 0 0 0 -4.0900 -0.2400 0.0000 C 0 0 0 0 0 0 -3.2700 0.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 1 0 4 18 2 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (8987) R967386 > (8987) C16H15N3O2S > (8987) 313.380126953125 > (8987) > (8987) 113 > (8987) C > (8987) 5 > (8987) MyriaScreenII > (8987) http://myriascreen.com/ > (8987) c1/2c(NC(C2=C2\SC(=NC2=O)N2CCCCC2)=O)cccc1 > (8987) 5-(2-oxo(1H-benzo[d]azolin-3-ylidene))-2-piperidyl-1,3-thiazolin-4-one > (8987) 5 > (8987) 4 > (8987) 0 > (8987) -4.66330718994141 > (8987) 4.52696418762207 > (8987) 2 > (8987) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.8300 -0.2400 0.0000 N 0 0 0 0 0 0 -1.6500 0.2400 0.0000 N 0 0 0 0 0 0 -1.6500 1.1900 0.0000 C 0 0 0 0 0 0 0.0000 1.1900 0.0000 C 0 0 0 0 0 0 -0.0100 0.2400 0.0000 C 0 0 0 0 0 0 0.8300 1.6700 0.0000 C 0 0 0 0 0 0 1.6500 1.1900 0.0000 N 0 0 0 0 0 0 2.4800 1.6700 0.0000 C 0 0 0 0 0 0 3.3100 1.1900 0.0000 C 0 0 0 0 0 0 4.1400 1.6700 0.0000 S 0 0 0 0 0 0 4.1400 2.6300 0.0000 C 0 0 0 0 0 0 3.3100 3.1000 0.0000 C 0 0 0 0 0 0 4.9600 1.1900 0.0000 O 0 0 0 0 0 0 4.1400 0.7200 0.0000 O 0 0 0 0 0 0 -2.4800 1.6700 0.0000 C 0 0 0 0 0 0 -3.3100 1.1900 0.0000 C 0 0 0 0 0 0 -4.1400 1.6700 0.0000 C 0 0 0 0 0 0 -4.1400 2.6300 0.0000 C 0 0 0 0 0 0 -3.3100 3.1000 0.0000 C 0 0 0 0 0 0 -2.4800 2.6300 0.0000 C 0 0 0 0 0 0 -1.6500 3.1000 0.0000 C 0 0 0 0 0 0 -4.9600 1.1900 0.0000 C 0 0 0 0 0 0 -0.8300 -1.1900 0.0000 C 0 0 0 0 0 0 -1.6500 -1.6700 0.0000 C 0 0 0 0 0 0 -1.6500 -2.6300 0.0000 C 0 0 0 0 0 0 -0.8300 -3.1000 0.0000 C 0 0 0 0 0 0 0.0000 -2.6300 0.0000 C 0 0 0 0 0 0 0.0000 -1.6700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 23 1 0 2 3 2 0 3 4 1 0 3 15 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 10 13 2 0 10 14 2 0 11 12 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (8988) R967831 > (8988) C22H23N3O2S > (8988) 393.509643554688 > (8988) > (8988) 113 > (8988) D > (8988) 5 > (8988) MyriaScreenII > (8988) http://myriascreen.com/ > (8988) n1(nc(c(c1)/C=N\C1CS(CC1)(=O)=O)c1cc(ccc1C)C)c1ccccc1 > (8988) 3-{(1E)-2-[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]-1-azavinyl}thiolane-1, 1-dione > (8988) 5 > (8988) 4 > (8988) 3 > (8988) -5.10040473937988 > (8988) 3.92949771881104 > (8988) 2 > (8988) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 1.4300 0.0000 0.0000 N 0 0 0 0 0 0 0.6000 0.4800 0.0000 C 0 0 0 0 0 0 0.6000 1.4300 0.0000 C 0 0 0 0 0 0 2.2600 1.4300 0.0000 C 0 0 0 0 0 0 2.2500 0.4800 0.0000 C 0 0 0 0 0 0 3.0800 0.0000 0.0000 O 0 0 0 0 0 0 3.0800 1.9100 0.0000 O 0 0 0 0 0 0 -0.2200 1.9100 0.0000 C 0 0 0 0 0 0 -0.2200 2.8600 0.0000 O 0 0 0 0 0 0 -1.1700 1.9100 0.0000 C 0 0 0 0 0 0 -1.6500 2.7300 0.0000 C 0 0 0 0 0 0 -2.6100 2.7300 0.0000 C 0 0 0 0 0 0 -3.0800 1.9100 0.0000 C 0 0 0 0 0 0 -2.6100 1.0800 0.0000 C 0 0 0 0 0 0 -1.6500 1.0800 0.0000 C 0 0 0 0 0 0 -0.2200 0.0000 0.0000 C 0 0 0 0 0 0 -1.0500 0.4800 0.0000 C 0 0 0 0 0 0 -1.8700 0.0000 0.0000 C 0 0 0 0 0 0 -1.8700 -0.9500 0.0000 C 0 0 0 0 0 0 -1.0500 -1.4300 0.0000 C 0 0 0 0 0 0 -0.2200 -0.9500 0.0000 C 0 0 0 0 0 0 -2.7000 -1.4300 0.0000 F 0 0 0 0 0 0 1.4300 -0.9500 0.0000 C 0 0 0 0 0 0 2.2600 -1.4300 0.0000 S 0 0 0 0 0 0 2.2600 -2.3800 0.0000 C 0 0 0 0 0 0 1.4400 -2.8600 0.0000 N 0 0 0 0 0 0 0.6100 -1.4300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 23 1 0 2 3 1 0 2 16 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 2 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 23 24 1 0 23 27 2 0 24 25 1 0 25 26 2 0 26 27 1 0 M END > (8989) R968455 > (8989) C19H12FN3O3S > (8989) 381.387115478516 > (8989) > (8989) 113 > (8989) E > (8989) 5 > (8989) MyriaScreenII > (8989) http://myriascreen.com/ > (8989) N1(C(C(=C(C1=O)O)C(=O)c1ccccc1)c1ccc(cc1)F)c1scnn1 > (8989) 5-(4-fluorophenyl)-3-hydroxy-4-(phenylcarbonyl)-1-(1,3,4-thiadiazol-2-yl)-3-py rrolin-2-one > (8989) 6 > (8989) 4 > (8989) 2 > (8989) -4.30519485473633 > (8989) 2.33360195159912 > (8989) 3 > (8989) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 1.3900 0.0000 0.0000 N 0 0 0 0 0 0 0.5900 0.4600 0.0000 C 0 0 0 0 0 0 0.5900 1.3900 0.0000 C 0 0 0 0 0 0 2.2000 1.3900 0.0000 C 0 0 0 0 0 0 2.1900 0.4600 0.0000 C 0 0 0 0 0 0 3.0000 0.0000 0.0000 O 0 0 0 0 0 0 3.0100 1.8600 0.0000 O 0 0 0 0 0 0 -0.2200 1.8600 0.0000 C 0 0 0 0 0 0 -0.2200 2.7900 0.0000 O 0 0 0 0 0 0 -1.1500 1.8600 0.0000 C 0 0 0 0 0 0 -1.6100 2.6600 0.0000 C 0 0 0 0 0 0 -3.0100 1.8600 0.0000 C 0 0 0 0 0 0 -2.5400 1.0500 0.0000 C 0 0 0 0 0 0 -1.6100 1.0500 0.0000 S 0 0 0 0 0 0 -0.2200 0.0000 0.0000 C 0 0 0 0 0 0 -1.0200 0.4600 0.0000 C 0 0 0 0 0 0 -1.8300 0.0000 0.0000 C 0 0 0 0 0 0 -1.8300 -0.9300 0.0000 C 0 0 0 0 0 0 -1.0200 -1.3900 0.0000 C 0 0 0 0 0 0 -0.2200 -0.9300 0.0000 C 0 0 0 0 0 0 -2.6300 -1.3900 0.0000 Cl 0 0 0 0 0 0 1.4000 -0.9300 0.0000 C 0 0 0 0 0 0 0.5900 -1.3900 0.0000 S 0 0 0 0 0 0 0.5900 -2.3200 0.0000 C 0 0 0 0 0 0 1.4000 -2.7900 0.0000 N 0 0 0 0 0 0 2.2000 -1.3900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 22 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 2 0 8 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 22 23 1 0 22 26 2 0 23 24 1 0 24 25 2 0 25 26 1 0 M END > (8990) R968838 > (8990) C17H10ClN3O3S2 > (8990) 403.869506835938 > (8990) > (8990) 113 > (8990) F > (8990) 5 > (8990) MyriaScreenII > (8990) http://myriascreen.com/ > (8990) N1(C(C(=C(C1=O)O)C(=O)c1cccs1)c1ccc(cc1)Cl)c1scnn1 > (8990) 5-(4-chlorophenyl)-3-hydroxy-1-(1,3,4-thiadiazol-2-yl)-4-(2-thienylcarbonyl)-3 -pyrrolin-2-one > (8990) 6 > (8990) 4 > (8990) 3 > (8990) -4.35971593856812 > (8990) 2.40283942222595 > (8990) 3 > (8990) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 1.9200 0.0000 0.0000 N 0 0 0 0 0 0 1.0900 0.4800 0.0000 C 0 0 0 0 0 0 1.0900 1.4400 0.0000 C 0 0 0 0 0 0 2.7400 1.4400 0.0000 C 0 0 0 0 0 0 2.7400 0.4800 0.0000 C 0 0 0 0 0 0 3.5700 0.0000 0.0000 O 0 0 0 0 0 0 3.5700 1.9200 0.0000 O 0 0 0 0 0 0 0.2600 1.9200 0.0000 C 0 0 0 0 0 0 0.2600 2.8700 0.0000 O 0 0 0 0 0 0 -0.7000 1.9200 0.0000 C 0 0 0 0 0 0 -1.1800 2.7400 0.0000 C 0 0 0 0 0 0 -2.1400 2.7400 0.0000 C 0 0 0 0 0 0 -2.6200 1.9200 0.0000 C 0 0 0 0 0 0 -2.1400 1.0900 0.0000 C 0 0 0 0 0 0 -1.1800 1.0900 0.0000 C 0 0 0 0 0 0 -3.5700 1.9200 0.0000 F 0 0 0 0 0 0 0.2600 0.0000 0.0000 C 0 0 0 0 0 0 -0.5700 0.4800 0.0000 C 0 0 0 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 0 0 0 -1.4000 -0.9600 0.0000 C 0 0 0 0 0 0 -0.5700 -1.4400 0.0000 C 0 0 0 0 0 0 0.2600 -0.9600 0.0000 C 0 0 0 0 0 0 -2.2300 -1.4400 0.0000 C 0 0 0 0 0 0 -3.0600 -0.9600 0.0000 C 0 0 0 0 0 0 -2.2300 -2.3900 0.0000 C 0 0 0 0 0 0 1.9200 -0.9600 0.0000 C 0 0 0 0 0 0 2.7500 -1.4300 0.0000 S 0 0 0 0 0 0 2.7500 -2.3900 0.0000 C 0 0 0 0 0 0 1.9200 -2.8700 0.0000 N 0 0 0 0 0 0 1.0900 -1.4400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 26 1 0 2 3 1 0 2 17 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 2 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 23 25 1 0 26 27 1 0 26 30 2 0 27 28 1 0 28 29 2 0 29 30 1 0 M END > (8991) R968900 > (8991) C22H18FN3O3S > (8991) 423.467742919922 > (8991) > (8991) 113 > (8991) G > (8991) 5 > (8991) MyriaScreenII > (8991) http://myriascreen.com/ > (8991) N1(C(C(=C(C1=O)O)C(=O)c1ccc(cc1)F)c1ccc(cc1)C(C)C)c1scnn1 > (8991) 4-[(4-fluorophenyl)carbonyl]-3-hydroxy-5-[4-(methylethyl)phenyl]-1-(1,3,4-thia diazol-2-yl)-3-pyrrolin-2-one > (8991) 6 > (8991) 4 > (8991) 2 > (8991) -4.95871877670288 > (8991) 3.69701600074768 > (8991) 3 > (8991) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 1.6200 0.0000 0.0000 N 0 0 0 0 0 0 0.8100 0.4700 0.0000 C 0 0 0 0 0 0 0.8100 1.4000 0.0000 C 0 0 0 0 0 0 2.4300 1.4000 0.0000 C 0 0 0 0 0 0 2.4200 0.4700 0.0000 C 0 0 0 0 0 0 3.2300 0.0000 0.0000 O 0 0 0 0 0 0 3.2400 1.8700 0.0000 O 0 0 0 0 0 0 0.0000 1.8700 0.0000 C 0 0 0 0 0 0 0.0000 2.8000 0.0000 O 0 0 0 0 0 0 -0.9300 1.8700 0.0000 C 0 0 0 0 0 0 -1.4000 2.6800 0.0000 C 0 0 0 0 0 0 -2.8000 1.8700 0.0000 C 0 0 0 0 0 0 -2.3300 1.0600 0.0000 C 0 0 0 0 0 0 -1.4000 1.0600 0.0000 S 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.8100 0.4700 0.0000 C 0 0 0 0 0 0 -1.6200 0.0000 0.0000 C 0 0 0 0 0 0 -1.6200 -0.9300 0.0000 C 0 0 0 0 0 0 -0.8100 -1.4000 0.0000 C 0 0 0 0 0 0 0.0000 -0.9300 0.0000 C 0 0 0 0 0 0 -2.4300 -1.4000 0.0000 C 0 0 0 0 0 0 -3.2400 -0.9300 0.0000 C 0 0 0 0 0 0 -2.4300 -2.3400 0.0000 C 0 0 0 0 0 0 1.6200 -0.9300 0.0000 C 0 0 0 0 0 0 0.8100 -1.4000 0.0000 S 0 0 0 0 0 0 0.8100 -2.3400 0.0000 C 0 0 0 0 0 0 1.6200 -2.8000 0.0000 N 0 0 0 0 0 0 2.4300 -1.4000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 24 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 2 0 8 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 21 23 1 0 24 25 1 0 24 28 2 0 25 26 1 0 26 27 2 0 27 28 1 0 M END > (8992) R968943 > (8992) C20H17N3O3S2 > (8992) 411.505401611328 > (8992) > (8992) 113 > (8992) H > (8992) 5 > (8992) MyriaScreenII > (8992) http://myriascreen.com/ > (8992) N1(C(C(=C(C1=O)O)C(=O)c1cccs1)c1ccc(cc1)C(C)C)c1scnn1 > (8992) 3-hydroxy-5-[4-(methylethyl)phenyl]-1-(1,3,4-thiadiazol-2-yl)-4-(2-thienylcarb onyl)-3-pyrrolin-2-one > (8992) 6 > (8992) 4 > (8992) 3 > (8992) -4.80418300628662 > (8992) 3.33751916885376 > (8992) 3 > (8992) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.7500 -0.4800 0.0000 O 0 0 0 0 0 0 -4.5800 0.0000 0.0000 C 0 0 0 0 0 0 -4.5800 0.9600 0.0000 C 0 0 0 0 0 0 -2.9200 0.9600 0.0000 C 0 0 0 0 0 0 -2.9200 0.0000 0.0000 C 0 0 0 0 0 0 -2.0900 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.0000 0.0000 N 0 0 0 0 0 0 -0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 0.4100 0.0000 0.0000 C 0 0 0 0 0 0 1.2500 -0.4800 0.0000 O 0 0 0 0 0 0 2.0800 0.0000 0.0000 C 0 0 0 0 0 0 2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 3.7500 0.0000 0.0000 C 0 0 0 0 0 0 3.7500 0.9600 0.0000 C 0 0 0 0 0 0 2.9200 1.4400 0.0000 C 0 0 0 0 0 0 2.0800 0.9600 0.0000 C 0 0 0 0 0 0 4.5800 1.4400 0.0000 Cl 0 0 0 0 0 0 -0.4200 -1.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 18 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (8993) R969117 > (8993) C13H16ClNO3 > (8993) 269.727691650391 > (8993) > (8993) 113 > (8993) A > (8993) 6 > (8993) MyriaScreenII > (8993) http://myriascreen.com/ > (8993) O1CCCC1CNC(COc1ccc(cc1)Cl)=O > (8993) 2-(4-chlorophenoxy)-N-(oxolan-2-ylmethyl)acetamide > (8993) 4 > (8993) 4 > (8993) 4 > (8993) -3.72439074516296 > (8993) 2.13411378860474 > (8993) 3 > (8993) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.7300 1.2500 0.0000 N 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 2.7500 0.0000 O 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -2.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 N 0 0 0 0 0 0 2.6000 1.7500 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 N 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 2 0 11 12 1 0 12 13 1 0 13 14 2 0 16 17 3 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (8994) R969311 > (8994) C15H11N5O > (8994) 277.285430908203 > (8994) > (8994) 113 > (8994) B > (8994) 6 > (8994) MyriaScreenII > (8994) http://myriascreen.com/ > (8994) n12c(nc3c(c1=O)cc(c(n3CC=C)=N)C#N)cccc2 > (8994) 2-imino-5-oxo-1-prop-2-enyl-1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyrimidin e-3-carbonitrile > (8994) 6 > (8994) 4 > (8994) 2 > (8994) -3.33529472351074 > (8994) 0.355350375175476 > (8994) 1 > (8994) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -3.3600 0.2400 0.0000 N 0 0 0 0 0 0 -3.3600 -0.7300 0.0000 C 0 0 0 0 0 0 -2.5200 -1.2100 0.0000 N 0 0 0 0 0 0 -1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 0.7300 0.0000 C 0 0 0 0 0 0 -2.5200 1.7000 0.0000 O 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 0.0000 -0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 N 0 0 0 0 0 0 0.8400 0.7300 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 2.5200 0.7300 0.0000 N 0 0 0 0 0 0 3.3600 0.2400 0.0000 C 0 0 0 0 0 0 4.2000 0.7300 0.0000 C 0 0 0 0 0 0 4.2000 1.7000 0.0000 O 0 0 0 0 0 0 3.3600 2.1800 0.0000 C 0 0 0 0 0 0 2.5200 1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 -2.1800 0.0000 C 0 0 0 0 0 0 -4.2000 -1.2100 0.0000 O 0 0 0 0 0 0 -4.2000 0.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (8995) R970123 > (8995) C13H19N5O3 > (8995) 293.325775146484 > (8995) > (8995) 113 > (8995) C > (8995) 6 > (8995) MyriaScreenII > (8995) http://myriascreen.com/ > (8995) n1(c(n(c2c(c1=O)n(cn2)CCN1CCOCC1)C)=O)C > (8995) 1,3-dimethyl-7-(2-morpholin-4-ylethyl)-1,3,7-trihydropurine-2,6-dione > (8995) 8 > (8995) 4 > (8995) 2 > (8995) -3.19801592826843 > (8995) -0.556032955646515 > (8995) 3 > (8995) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.5100 0.7200 0.0000 N 0 0 0 0 0 0 -2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6700 -0.7200 0.0000 N 0 0 0 0 0 0 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 0.7200 0.0000 C 0 0 0 0 0 0 -1.6700 1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 2.1700 0.0000 O 0 0 0 0 0 0 0.8400 0.7200 0.0000 N 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.7200 0.0000 N 0 0 0 0 0 0 1.6700 -0.7200 0.0000 S 0 0 0 0 0 0 1.6700 -1.6900 0.0000 C 0 0 0 0 0 0 2.5100 -2.1700 0.0000 C 0 0 0 0 0 0 3.3500 -1.6900 0.0000 C 0 0 0 0 0 0 1.6700 1.2100 0.0000 C 0 0 0 0 0 0 2.5100 0.7200 0.0000 C 0 0 0 0 0 0 2.5100 -0.2400 0.0000 C 0 0 0 0 0 0 3.3500 1.2100 0.0000 C 0 0 0 0 0 0 -1.6700 -1.6900 0.0000 C 0 0 0 0 0 0 -3.3500 -0.7200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 1 0 16 18 2 0 M END > (8996) R970158 > (8996) C13H16N4O2S > (8996) 292.361785888672 > (8996) > (8996) 113 > (8996) D > (8996) 6 > (8996) MyriaScreenII > (8996) http://myriascreen.com/ > (8996) [nH]1c(n(c2c(c1=O)n(c(n2)SCC=C)CC(C)=C)C)=O > (8996) 3-methyl-7-(2-methylprop-2-enyl)-8-prop-2-enylthio-1,3,7-trihydropurine-2,6-di one > (8996) 6 > (8996) 4 > (8996) 5 > (8996) -3.93142008781433 > (8996) 2.19563770294189 > (8996) 2 > (8996) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.5200 0.4800 0.0000 N 0 0 0 0 0 0 -2.5200 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 -0.9700 0.0000 N 0 0 0 0 0 0 -0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 0.4800 0.0000 C 0 0 0 0 0 0 -1.6800 0.9700 0.0000 C 0 0 0 0 0 0 -1.6800 1.9400 0.0000 O 0 0 0 0 0 0 0.8400 0.4800 0.0000 N 0 0 0 0 0 0 0.8400 -0.4900 0.0000 C 0 0 0 0 0 0 0.0000 -0.9700 0.0000 N 0 0 0 0 0 0 1.6800 -0.9700 0.0000 N 0 0 0 0 0 0 1.6800 -1.9400 0.0000 C 0 0 0 0 0 0 2.5200 -2.4300 0.0000 C 0 0 0 0 0 0 3.3600 -1.9400 0.0000 C 0 0 0 0 0 0 3.3600 -0.9700 0.0000 C 0 0 0 0 0 0 2.5200 -0.4800 0.0000 C 0 0 0 0 0 0 1.6800 0.9700 0.0000 C 0 0 0 0 0 0 1.6800 1.9400 0.0000 C 0 0 0 0 0 0 2.5300 2.4300 0.0000 C 0 0 0 0 0 0 0.8400 2.4300 0.0000 C 0 0 0 0 0 0 -1.6800 -1.9500 0.0000 C 0 0 0 0 0 0 -3.3600 -0.9700 0.0000 O 0 0 0 0 0 0 -3.3600 0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 23 1 0 2 3 1 0 2 22 2 0 3 4 1 0 3 21 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 17 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > (8997) R970433 > (8997) C16H23N5O2 > (8997) 317.39111328125 > (8997) > (8997) 113 > (8997) E > (8997) 6 > (8997) MyriaScreenII > (8997) http://myriascreen.com/ > (8997) n1(c(n(c2c(c1=O)n(c(n2)N1CCCCC1)CC(=C)C)C)=O)C > (8997) 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-piperidyl-1,3,7-trihydropurine-2,6-dion e > (8997) 7 > (8997) 4 > (8997) 2 > (8997) -4.32440376281738 > (8997) 2.58751344680786 > (8997) 2 > (8997) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.9200 0.4800 0.0000 N 0 0 0 0 0 0 -2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 -0.9600 0.0000 N 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2500 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 0.9600 0.0000 C 0 0 0 0 0 0 -2.0800 1.9300 0.0000 O 0 0 0 0 0 0 0.4200 0.4800 0.0000 N 0 0 0 0 0 0 0.4200 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.9600 0.0000 N 0 0 0 0 0 0 1.2500 -0.9600 0.0000 Br 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 2.0800 0.4800 0.0000 C 0 0 0 0 0 0 2.9200 0.9600 0.0000 C 0 0 0 0 0 0 3.7500 0.4800 0.0000 C 0 0 0 0 0 0 -2.0800 -1.9300 0.0000 C 0 0 0 0 0 0 -3.7500 -0.9600 0.0000 O 0 0 0 0 0 0 -3.7500 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 2 17 2 0 3 4 1 0 3 16 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (8998) R970972 > (8998) C11H13BrN4O2 > (8998) 313.153991699219 > (8998) > (8998) 113 > (8998) F > (8998) 6 > (8998) MyriaScreenII > (8998) http://myriascreen.com/ > (8998) n1(c(n(c2c(c1=O)n(c(n2)Br)C\C=C\C)C)=O)C > (8998) 7-((2E)but-2-enyl)-8-bromo-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione > (8998) 6 > (8998) 4 > (8998) 2 > (8998) -3.72465562820435 > (8998) 1.76407408714294 > (8998) 2 > (8998) 0 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 1.9200 0.0000 0.0000 N 0 0 0 0 0 0 1.0900 0.4800 0.0000 C 0 0 0 0 0 0 1.0900 1.4400 0.0000 C 0 0 0 0 0 0 2.7500 1.4400 0.0000 C 0 0 0 0 0 0 2.7400 0.4800 0.0000 C 0 0 0 0 0 0 3.5700 0.0000 0.0000 O 0 0 0 0 0 0 3.5800 1.9200 0.0000 O 0 0 0 0 0 0 0.2600 1.9200 0.0000 C 0 0 0 0 0 0 0.2600 2.8800 0.0000 O 0 0 0 0 0 0 -0.7000 1.9200 0.0000 C 0 0 0 0 0 0 -1.1800 2.7500 0.0000 C 0 0 0 0 0 0 -2.1400 2.7500 0.0000 C 0 0 0 0 0 0 -2.6200 1.9200 0.0000 C 0 0 0 0 0 0 -2.1400 1.0900 0.0000 C 0 0 0 0 0 0 -1.1800 1.0900 0.0000 C 0 0 0 0 0 0 -3.5800 1.9200 0.0000 C 0 0 0 0 0 0 0.2600 0.0000 0.0000 C 0 0 0 0 0 0 -0.5700 0.4800 0.0000 C 0 0 0 0 0 0 -1.4000 0.0000 0.0000 C 0 0 0 0 0 0 -1.4000 -0.9600 0.0000 C 0 0 0 0 0 0 -0.5700 -1.4400 0.0000 C 0 0 0 0 0 0 0.2600 -0.9600 0.0000 C 0 0 0 0 0 0 -2.2300 -1.4400 0.0000 C 0 0 0 0 0 0 -3.0600 -0.9600 0.0000 C 0 0 0 0 0 0 -2.2300 -2.4000 0.0000 C 0 0 0 0 0 0 -2.2300 -0.4800 0.0000 C 0 0 0 0 0 0 1.9200 -0.9600 0.0000 C 0 0 0 0 0 0 2.7500 -1.4400 0.0000 S 0 0 0 0 0 0 2.7500 -2.3900 0.0000 C 0 0 0 0 0 0 1.9200 -2.8800 0.0000 C 0 0 0 0 0 0 1.0900 -1.4400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 27 1 0 2 3 1 0 2 17 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 2 0 8 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 23 25 1 0 23 26 1 0 27 28 1 0 27 31 2 0 28 29 1 0 29 30 2 0 30 31 1 0 M END > (8999) R971189 > (8999) C25H24N2O3S > (8999) 432.543243408203 > (8999) > (8999) 113 > (8999) G > (8999) 6 > (8999) MyriaScreenII > (8999) http://myriascreen.com/ > (8999) N1(C(C(=C(C1=O)O)C(=O)c1ccc(cc1)C)c1ccc(cc1)C(C)(C)C)c1sccn1 > (8999) 5-[4-(tert-butyl)phenyl]-3-hydroxy-4-[(4-methylphenyl)carbonyl]-1-(1,3-thiazol -2-yl)-3-pyrrolin-2-one > (8999) 5 > (8999) 4 > (8999) 2 > (8999) -5.70798063278198 > (8999) 5.58575105667114 > (8999) 3 > (8999) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 1.4200 1.3100 0.0000 C 0 0 0 0 0 0 2.2600 1.7900 0.0000 C 0 0 0 0 0 0 3.0900 1.3100 0.0000 C 0 0 0 0 0 0 3.0900 0.3400 0.0000 C 0 0 0 0 0 0 2.2600 -0.1400 0.0000 C 0 0 0 0 0 0 1.4200 0.3400 0.0000 N 0 0 0 0 0 0 0.5800 -0.1400 0.0000 C 0 0 0 0 0 0 -0.2500 0.3500 0.0000 N 0 0 0 0 0 0 -0.2400 1.3100 0.0000 C 0 0 0 0 0 0 0.5900 1.8000 0.0000 S 0 0 0 0 0 0 -1.9200 1.3100 0.0000 N 0 0 0 0 0 0 -1.9200 0.3500 0.0000 C 0 0 0 0 0 0 -2.8100 -0.0100 0.0000 C 0 0 0 0 0 0 -3.0900 -0.9300 0.0000 C 0 0 0 0 0 0 -2.5500 -1.7300 0.0000 C 0 0 0 0 0 0 -1.5800 -1.8000 0.0000 C 0 0 0 0 0 0 -0.9300 -1.0800 0.0000 C 0 0 0 0 0 0 -1.0800 -0.1300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 18 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 12 18 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (9000) R971863 > (9000) C13H22N4S > (9000) 266.41064453125 > (9000) > (9000) 113 > (9000) H > (9000) 6 > (9000) MyriaScreenII > (9000) http://myriascreen.com/ > (9000) C1N(Cn2n3c(nc2=S)CCCCC3)CCCC1 > (9000) 3-(piperidylmethyl)-5H,6H,7H,8H,9H-1,2,4-triazolino[1,5-a]azaperhydroepine-2-t hione > (9000) 4 > (9000) 4 > (9000) 1 > (9000) -4.36020469665527 > (9000) 3.56605434417725 > (9000) 0 > (9000) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 1.5400 0.0000 0.0000 C 0 0 0 0 0 0 1.0200 0.8300 0.0000 N 0 0 0 0 0 0 0.0200 0.8300 0.0000 C 0 0 0 0 0 0 -0.4600 -0.0300 0.0000 C 0 0 0 0 0 0 -1.4700 -0.0700 0.0000 C 0 0 0 0 0 0 -2.0000 0.7700 0.0000 C 0 0 0 0 0 0 -2.9900 0.7800 0.0000 O 0 0 0 0 0 0 -3.4700 -0.0800 0.0000 C 0 0 0 0 0 0 -4.4900 -0.1300 0.0000 C 0 0 0 0 0 0 -5.1700 0.5800 0.0000 O 0 0 0 0 0 0 -6.0900 0.1700 0.0000 C 0 0 0 0 0 0 -5.9700 -0.7900 0.0000 C 0 0 0 0 0 0 -4.9900 -0.9700 0.0000 C 0 0 0 0 0 0 -1.5300 1.6700 0.0000 C 0 0 0 0 0 0 -0.5100 1.7000 0.0000 C 0 0 0 0 0 0 2.5600 -0.0100 0.0000 C 0 0 0 0 0 0 3.0800 -0.8500 0.0000 O 0 0 0 0 0 0 4.0700 -0.8200 0.0000 C 0 0 0 0 0 0 4.5600 0.0200 0.0000 C 0 0 0 0 0 0 5.5700 0.0400 0.0000 C 0 0 0 0 0 0 6.0900 -0.8300 0.0000 C 0 0 0 0 0 0 5.6100 -1.7000 0.0000 C 0 0 0 0 0 0 4.5900 -1.7000 0.0000 C 0 0 0 0 0 0 3.0500 0.8700 0.0000 C 0 0 0 0 0 0 1.0600 -0.8700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 25 2 0 2 3 1 0 3 4 1 0 3 15 2 0 4 5 2 0 5 6 1 0 6 7 1 0 6 14 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 16 17 1 0 16 24 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (9001) ST089359 > (9001) C20H23NO4 > (9001) 341.406951904297 > (9001) > (9001) 113 > (9001) A > (9001) 7 > (9001) MyriaScreenII > (9001) http://myriascreen.com/ > (9001) C(Nc1ccc(OCC2OCCC2)cc1)(C(Oc1ccccc1)C)=O > (9001) N-[4-(oxolan-2-ylmethoxy)phenyl]-2-phenoxypropanamide > (9001) 5 > (9001) 4 > (9001) 4 > (9001) -4.85644626617432 > (9001) 4.51701927185059 > (9001) 4 > (9001) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.4900 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5100 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0100 0.0000 C 0 0 0 0 0 0 0.4400 -0.5100 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.9900 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 O 0 0 0 0 0 0 2.1600 0.5100 0.0000 C 0 0 0 0 0 0 3.0300 1.0100 0.0000 C 0 0 0 0 0 0 3.8900 0.5100 0.0000 C 0 0 0 0 0 0 2.1700 -0.4900 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0100 0.0000 N 0 0 0 0 0 0 -3.0300 -0.5100 0.0000 C 0 0 0 0 0 0 -3.8900 -1.0100 0.0000 C 0 0 0 0 0 0 -3.0300 0.4900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 11 1 0 9 10 1 0 12 13 1 0 13 14 1 0 13 15 2 0 M END > (9002) ST089365 > (9002) C12H17NO2 > (9002) 207.272521972656 > (9002) > (9002) 113 > (9002) B > (9002) 7 > (9002) MyriaScreenII > (9002) http://myriascreen.com/ > (9002) c1cc(ccc1NC(C)=O)OC(CC)C > (9002) N-[4-(methylpropoxy)phenyl]acetamide > (9002) 3 > (9002) 4 > (9002) 2 > (9002) -3.68571901321411 > (9002) 2.61884999275208 > (9002) 2 > (9002) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 0.8600 1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 O 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 3.4700 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.4700 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 12 13 1 0 12 15 2 0 13 14 1 0 M END > (9003) ST089366 > (9003) C12H17NO2 > (9003) 207.272521972656 > (9003) > (9003) 113 > (9003) C > (9003) 7 > (9003) MyriaScreenII > (9003) http://myriascreen.com/ > (9003) c1ccc(cc1NC(CC)=O)OC(C)C > (9003) N-[3-(methylethoxy)phenyl]propanamide > (9003) 3 > (9003) 4 > (9003) 3 > (9003) -3.77682900428772 > (9003) 3.03823113441467 > (9003) 2 > (9003) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 0.8600 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 0.8600 2.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 O 0 0 0 0 0 0 2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 3.4700 -2.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -3.4700 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 11 1 0 9 10 1 0 12 13 1 0 13 14 1 0 13 16 2 0 14 15 1 0 M END > (9004) ST089367 > (9004) C13H19NO2 > (9004) 221.299392700195 > (9004) > (9004) 113 > (9004) D > (9004) 7 > (9004) MyriaScreenII > (9004) http://myriascreen.com/ > (9004) c1ccc(OC(CC)C)cc1NC(CC)=O > (9004) N-[3-(methylpropoxy)phenyl]propanamide > (9004) 3 > (9004) 4 > (9004) 4 > (9004) -4.00779724121094 > (9004) 3.53527426719666 > (9004) 2 > (9004) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.4900 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5100 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0100 0.0000 C 0 0 0 0 0 0 0.4400 -0.5100 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.9900 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 O 0 0 0 0 0 0 2.1600 0.5100 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -0.9900 0.0000 C 0 0 0 0 0 0 3.8900 -0.4900 0.0000 C 0 0 0 0 0 0 3.8900 0.5100 0.0000 C 0 0 0 0 0 0 3.0200 1.0100 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0100 0.0000 N 0 0 0 0 0 0 -3.0300 -0.5100 0.0000 C 0 0 0 0 0 0 -3.8900 -1.0100 0.0000 C 0 0 0 0 0 0 -3.0300 0.4900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 15 16 1 0 15 17 2 0 M END > (9005) ST089369 > (9005) C14H19NO2 > (9005) 233.310394287109 > (9005) > (9005) 113 > (9005) E > (9005) 7 > (9005) MyriaScreenII > (9005) http://myriascreen.com/ > (9005) c1cc(ccc1NC(C)=O)OC1CCCCC1 > (9005) N-(4-cyclohexyloxyphenyl)acetamide > (9005) 3 > (9005) 4 > (9005) 1 > (9005) -4.05059862136841 > (9005) 3.40364933013916 > (9005) 2 > (9005) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -2.6500 -0.0900 0.0000 C 0 0 0 0 0 0 -1.7800 -0.5900 0.0000 N 0 0 0 0 0 0 -0.9100 -0.0900 0.0000 C 0 0 0 0 0 0 -0.0500 -0.5900 0.0000 C 0 0 0 0 0 0 0.8200 -0.0900 0.0000 C 0 0 0 0 0 0 1.6800 -0.5900 0.0000 O 0 0 0 0 0 0 2.5500 -0.0900 0.0000 C 0 0 0 0 0 0 3.4200 -0.5900 0.0000 C 0 0 0 0 0 0 4.2800 -0.0900 0.0000 C 0 0 0 0 0 0 0.8200 0.9100 0.0000 C 0 0 0 0 0 0 -0.0500 1.4100 0.0000 C 0 0 0 0 0 0 -0.9100 0.9100 0.0000 C 0 0 0 0 0 0 -3.5100 -0.5900 0.0000 C 0 0 0 0 0 0 -4.2200 0.1100 0.0000 C 0 0 0 0 0 0 -4.2800 -1.2400 0.0000 C 0 0 0 0 0 0 -2.9500 -1.4100 0.0000 C 0 0 0 0 0 0 -2.6500 0.9100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 17 2 0 2 3 1 0 3 4 2 0 3 12 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 2 0 13 14 1 0 13 15 1 0 13 16 1 0 M END > (9006) ST089372 > (9006) C14H21NO2 > (9006) 235.326278686523 > (9006) > (9006) 113 > (9006) F > (9006) 7 > (9006) MyriaScreenII > (9006) http://myriascreen.com/ > (9006) C(Nc1cc(OCCC)ccc1)(C(C)(C)C)=O > (9006) 2,2-dimethyl-N-(3-propoxyphenyl)propanamide > (9006) 3 > (9006) 4 > (9006) 3 > (9006) -4.52164268493652 > (9006) 5.00931119918823 > (9006) 2 > (9006) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 N 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4400 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 0.4400 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 O 0 0 0 0 0 0 3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -1.7500 0.0000 C 0 0 0 0 0 0 4.7600 -1.2500 0.0000 O 0 0 0 0 0 0 5.6300 -1.7500 0.0000 C 0 0 0 0 0 0 6.5000 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2500 0.0000 O 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -3.9000 -0.2500 0.0000 O 0 0 0 0 0 0 -4.7600 0.2500 0.0000 C 0 0 0 0 0 0 -4.7600 1.2500 0.0000 C 0 0 0 0 0 0 -5.6300 1.7500 0.0000 C 0 0 0 0 0 0 -6.5000 1.2500 0.0000 C 0 0 0 0 0 0 -6.5000 0.2500 0.0000 C 0 0 0 0 0 0 -5.6300 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 16 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (9007) ST089390 > (9007) C18H21NO4 > (9007) 315.369079589844 > (9007) > (9007) 113 > (9007) G > (9007) 7 > (9007) MyriaScreenII > (9007) http://myriascreen.com/ > (9007) C(Nc1ccc(cc1)OCCOCC)(=O)COc1ccccc1 > (9007) N-[4-(2-ethoxyethoxy)phenyl]-2-phenoxyacetamide > (9007) 5 > (9007) 4 > (9007) 6 > (9007) -4.23621416091919 > (9007) 2.84932994842529 > (9007) 4 > (9007) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -1.0000 0.0100 0.0000 N 0 0 0 0 0 0 -2.0000 0.0100 0.0000 C 0 0 0 0 0 0 -2.5000 0.8800 0.0000 O 0 0 0 0 0 0 -2.5000 -0.8600 0.0000 C 0 0 0 0 0 0 -3.5100 -0.8600 0.0000 C 0 0 0 0 0 0 -4.0100 -1.7300 0.0000 C 0 0 0 0 0 0 -5.0100 -1.7300 0.0000 O 0 0 0 0 0 0 -3.5100 -2.5900 0.0000 O 0 0 0 0 0 0 -0.5000 0.8800 0.0000 C 0 0 0 0 0 0 0.5000 0.8800 0.0000 C 0 0 0 0 0 0 1.0000 0.0100 0.0000 O 0 0 0 0 0 0 2.0000 0.0100 0.0000 C 0 0 0 0 0 0 2.5000 -0.8600 0.0000 C 0 0 0 0 0 0 3.5100 -0.8600 0.0000 O 0 0 0 0 0 0 4.0100 -1.7300 0.0000 C 0 0 0 0 0 0 5.0100 -1.7300 0.0000 C 0 0 0 0 0 0 1.0000 1.7300 0.0000 C 0 0 0 0 0 0 0.5000 2.5900 0.0000 C 0 0 0 0 0 0 -0.5000 2.5900 0.0000 C 0 0 0 0 0 0 -1.0000 1.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 9 10 2 0 9 20 1 0 10 11 1 0 10 17 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (9008) ST089394 > (9008) C14H19NO5 > (9008) 281.30859375 > (9008) > (9008) 113 > (9008) H > (9008) 7 > (9008) MyriaScreenII > (9008) http://myriascreen.com/ > (9008) N(C(=O)CCC(=O)O)c1c(OCCOCC)cccc1 > (9008) 3-{N-[2-(2-ethoxyethoxy)phenyl]carbamoyl}propanoic acid > (9008) 6 > (9008) 4 > (9008) 9 > (9008) -3.41476559638977 > (9008) 1.35742628574371 > (9008) 5 > (9008) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.4400 0.5100 0.0000 C 0 0 0 0 0 0 0.4400 -0.4900 0.0000 C 0 0 0 0 0 0 1.3000 -0.9800 0.0000 C 0 0 0 0 0 0 2.1700 -0.4900 0.0000 C 0 0 0 0 0 0 2.1600 0.5100 0.0000 C 0 0 0 0 0 0 1.3000 1.0100 0.0000 C 0 0 0 0 0 0 3.0400 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 -1.3100 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0100 0.0000 C 0 0 0 0 0 0 -3.0400 -0.5100 0.0000 C 0 0 0 0 0 0 -1.3200 0.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 8 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 1 0 9 10 1 0 9 12 2 0 10 11 1 0 M END > (9009) ST089396 > (9009) C9H12N2O > (9009) 164.207153320313 > (9009) > (9009) 113 > (9009) A > (9009) 8 > (9009) MyriaScreenII > (9009) http://myriascreen.com/ > (9009) c1ccc(cc1NC(CC)=O)N > (9009) N-(3-aminophenyl)propanamide > (9009) 3 > (9009) 4 > (9009) 1 > (9009) -2.91637921333313 > (9009) 1.39958834648132 > (9009) 1 > (9009) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.4900 0.3500 0.0000 C 0 0 0 0 0 0 -2.4900 -0.6500 0.0000 C 0 0 0 0 0 0 -1.6300 -1.1500 0.0000 C 0 0 0 0 0 0 -0.7600 -0.6500 0.0000 C 0 0 0 0 0 0 -0.7700 0.3600 0.0000 C 0 0 0 0 0 0 -1.6300 0.8500 0.0000 C 0 0 0 0 0 0 0.1100 -1.1500 0.0000 C 0 0 0 0 0 0 0.1000 -2.1600 0.0000 O 0 0 0 0 0 0 0.9700 -0.6600 0.0000 N 0 0 0 0 0 0 0.9700 0.3500 0.0000 C 0 0 0 0 0 0 1.8300 0.8500 0.0000 C 0 0 0 0 0 0 2.7800 0.5400 0.0000 O 0 0 0 0 0 0 3.3600 1.3500 0.0000 C 0 0 0 0 0 0 2.7800 2.1600 0.0000 C 0 0 0 0 0 0 1.8300 1.8500 0.0000 C 0 0 0 0 0 0 -3.3600 -1.1600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (9010) ST089398 > (9010) C12H12N2O2 > (9010) 216.239562988281 > (9010) > (9010) 113 > (9010) B > (9010) 8 > (9010) MyriaScreenII > (9010) http://myriascreen.com/ > (9010) c1ccc(C(=O)NCc2occc2)cc1N > (9010) (3-aminophenyl)-N-(2-furylmethyl)carboxamide > (9010) 4 > (9010) 4 > (9010) 3 > (9010) -3.29351592063904 > (9010) 1.56534349918365 > (9010) 2 > (9010) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 0.8200 -2.4800 0.0000 C 0 0 0 0 0 0 0.3100 -1.6300 0.0000 N 0 0 0 0 0 0 -0.6800 -1.6300 0.0000 C 0 0 0 0 0 0 -1.2000 -0.7800 0.0000 C 0 0 0 0 0 0 -2.2200 -0.7900 0.0000 C 0 0 0 0 0 0 -2.7100 0.0400 0.0000 O 0 0 0 0 0 0 -2.2500 0.9200 0.0000 C 0 0 0 0 0 0 -2.7800 1.7700 0.0000 C 0 0 0 0 0 0 -2.3000 2.6500 0.0000 O 0 0 0 0 0 0 -2.8300 3.5000 0.0000 C 0 0 0 0 0 0 -2.6800 -1.6800 0.0000 C 0 0 0 0 0 0 -2.1700 -2.5300 0.0000 C 0 0 0 0 0 0 -1.1600 -2.5100 0.0000 C 0 0 0 0 0 0 1.8200 -2.4900 0.0000 C 0 0 0 0 0 0 1.8300 -3.5000 0.0000 C 0 0 0 0 0 0 1.8100 -1.4800 0.0000 C 0 0 0 0 0 0 2.8300 -2.4800 0.0000 C 0 0 0 0 0 0 0.3200 -3.3500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 18 2 0 2 3 1 0 3 4 2 0 3 13 1 0 4 5 1 0 5 6 1 0 5 11 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 2 0 14 15 1 0 14 16 1 0 14 17 1 0 M END > (9011) ST089401 > (9011) C14H21NO3 > (9011) 251.32568359375 > (9011) > (9011) 113 > (9011) C > (9011) 8 > (9011) MyriaScreenII > (9011) http://myriascreen.com/ > (9011) C(Nc1cc(OCCOC)ccc1)(C(C)(C)C)=O > (9011) N-[3-(2-methoxyethoxy)phenyl]-2,2-dimethylpropanamide > (9011) 4 > (9011) 4 > (9011) 4 > (9011) -4.12287378311157 > (9011) 3.48952913284302 > (9011) 3 > (9011) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.5400 0.0000 N 0 0 0 0 0 0 0.0300 -0.7200 0.0000 C 0 0 0 0 0 0 -0.4300 0.0900 0.0000 O 0 0 0 0 0 0 0.9100 -0.7400 0.0000 C 0 0 0 0 0 0 1.3700 0.0700 0.0000 O 0 0 0 0 0 0 2.3100 0.0200 0.0000 C 0 0 0 0 0 0 2.7600 -0.7200 0.0000 C 0 0 0 0 0 0 3.6700 -0.7200 0.0000 C 0 0 0 0 0 0 4.1500 0.0400 0.0000 C 0 0 0 0 0 0 3.6800 0.8200 0.0000 C 0 0 0 0 0 0 2.7900 0.8400 0.0000 C 0 0 0 0 0 0 5.0800 0.0300 0.0000 O 0 0 0 0 0 0 5.5400 -0.7400 0.0000 C 0 0 0 0 0 0 -3.6800 -1.5400 0.0000 C 0 0 0 0 0 0 -4.1600 -0.7500 0.0000 C 0 0 0 0 0 0 -3.7100 0.0500 0.0000 O 0 0 0 0 0 0 -2.7800 0.0500 0.0000 C 0 0 0 0 0 0 -2.3200 0.8600 0.0000 C 0 0 0 0 0 0 -1.4400 1.0600 0.0000 O 0 0 0 0 0 0 -1.3500 1.9600 0.0000 C 0 0 0 0 0 0 -2.1900 2.3300 0.0000 C 0 0 0 0 0 0 -2.8000 1.6500 0.0000 C 0 0 0 0 0 0 -5.0800 -0.7500 0.0000 C 0 0 0 0 0 0 -5.5400 -1.5500 0.0000 C 0 0 0 0 0 0 -5.0600 -2.3300 0.0000 C 0 0 0 0 0 0 -4.1400 -2.3300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 14 15 2 0 14 26 1 0 15 16 1 0 15 23 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 22 1 0 19 20 1 0 20 21 1 0 21 22 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (9012) ST089402 > (9012) C20H23NO5 > (9012) 357.406372070313 > (9012) > (9012) 113 > (9012) D > (9012) 8 > (9012) MyriaScreenII > (9012) http://myriascreen.com/ > (9012) N(C(=O)COc1ccc(cc1)OC)c1c(OCC2OCCC2)cccc1 > (9012) 2-(4-methoxyphenoxy)-N-[2-(oxolan-2-ylmethoxy)phenyl]acetamide > (9012) 6 > (9012) 4 > (9012) 5 > (9012) -4.5126314163208 > (9012) 3.25322413444519 > (9012) 5 > (9012) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.2700 -0.7900 0.0000 C 0 0 0 0 0 0 -0.2400 0.0400 0.0000 N 0 0 0 0 0 0 -1.2300 0.0400 0.0000 C 0 0 0 0 0 0 -1.7600 0.9000 0.0000 C 0 0 0 0 0 0 -2.7600 0.8600 0.0000 C 0 0 0 0 0 0 -3.2800 1.7100 0.0000 O 0 0 0 0 0 0 -4.2900 1.6600 0.0000 C 0 0 0 0 0 0 -4.7700 0.7800 0.0000 C 0 0 0 0 0 0 -4.8100 2.5200 0.0000 C 0 0 0 0 0 0 -3.2300 -0.0300 0.0000 C 0 0 0 0 0 0 -2.6900 -0.8600 0.0000 C 0 0 0 0 0 0 -1.7200 -0.8300 0.0000 C 0 0 0 0 0 0 1.2800 -0.8100 0.0000 C 0 0 0 0 0 0 1.8000 -1.6400 0.0000 O 0 0 0 0 0 0 2.8000 -1.6300 0.0000 C 0 0 0 0 0 0 3.2900 -0.7700 0.0000 C 0 0 0 0 0 0 4.3000 -0.7700 0.0000 C 0 0 0 0 0 0 4.8100 -1.6400 0.0000 C 0 0 0 0 0 0 4.3200 -2.5000 0.0000 C 0 0 0 0 0 0 3.3200 -2.5200 0.0000 C 0 0 0 0 0 0 1.7800 0.0700 0.0000 C 0 0 0 0 0 0 -0.2000 -1.6700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 22 2 0 2 3 1 0 3 4 2 0 3 12 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 1 0 7 8 1 0 7 9 1 0 10 11 1 0 11 12 2 0 13 14 1 0 13 21 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (9013) ST089405 > (9013) C18H21NO3 > (9013) 299.369689941406 > (9013) > (9013) 113 > (9013) E > (9013) 8 > (9013) MyriaScreenII > (9013) http://myriascreen.com/ > (9013) C(Nc1cc(OC(C)C)ccc1)(C(Oc1ccccc1)C)=O > (9013) N-[3-(methylethoxy)phenyl]-2-phenoxypropanamide > (9013) 4 > (9013) 4 > (9013) 4 > (9013) -4.79524755477905 > (9013) 4.91797876358032 > (9013) 3 > (9013) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.9400 -2.9300 0.0000 N 0 0 0 0 0 0 0.8900 -2.9300 0.0000 C 0 0 0 0 0 0 1.4400 -3.7300 0.0000 N 0 0 0 0 0 0 2.3500 -3.4400 0.0000 C 0 0 0 0 0 0 2.3600 -2.4900 0.0000 C 0 0 0 0 0 0 1.4500 -2.1700 0.0000 S 0 0 0 0 0 0 -1.4200 -2.1000 0.0000 C 0 0 0 0 0 0 -0.9300 -1.2600 0.0000 C 0 0 0 0 0 0 -1.4000 -0.4400 0.0000 C 0 0 0 0 0 0 -0.9200 0.3800 0.0000 C 0 0 0 0 0 0 -1.4000 1.2100 0.0000 O 0 0 0 0 0 0 -0.9300 2.0600 0.0000 C 0 0 0 0 0 0 -1.4200 2.8800 0.0000 C 0 0 0 0 0 0 -0.9600 3.7300 0.0000 C 0 0 0 0 0 0 0.0200 2.0700 0.0000 C 0 0 0 0 0 0 0.0400 0.3800 0.0000 C 0 0 0 0 0 0 0.4900 -0.4500 0.0000 C 0 0 0 0 0 0 0.0200 -1.2800 0.0000 C 0 0 0 0 0 0 -2.3600 -2.1000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 7 19 2 0 8 9 2 0 8 18 1 0 9 10 1 0 10 11 1 0 10 16 2 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 16 17 1 0 17 18 2 0 M END > (9014) ST089407 > (9014) C14H16N2O2S > (9014) 276.359313964844 > (9014) > (9014) 113 > (9014) F > (9014) 8 > (9014) MyriaScreenII > (9014) http://myriascreen.com/ > (9014) N(c1nccs1)C(c1cc(OC(CC)C)ccc1)=O > (9014) [3-(methylpropoxy)phenyl]-N-(1,3-thiazol-2-yl)carboxamide > (9014) 4 > (9014) 4 > (9014) 4 > (9014) -4.18165254592896 > (9014) 3.32648158073425 > (9014) 2 > (9014) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.7900 0.8000 0.0000 C 0 0 0 0 0 0 0.2700 1.6400 0.0000 N 0 0 0 0 0 0 -0.7200 1.6400 0.0000 C 0 0 0 0 0 0 -1.2400 0.8100 0.0000 C 0 0 0 0 0 0 -2.2400 0.7900 0.0000 C 0 0 0 0 0 0 -2.7400 -0.0700 0.0000 O 0 0 0 0 0 0 -3.7500 -0.0600 0.0000 C 0 0 0 0 0 0 -4.2400 -0.9300 0.0000 C 0 0 0 0 0 0 -5.2100 -1.1500 0.0000 O 0 0 0 0 0 0 -5.3200 -2.1500 0.0000 C 0 0 0 0 0 0 -4.4000 -2.5400 0.0000 C 0 0 0 0 0 0 -3.7500 -1.8100 0.0000 C 0 0 0 0 0 0 -2.7400 1.6400 0.0000 C 0 0 0 0 0 0 -2.2200 2.5400 0.0000 C 0 0 0 0 0 0 -1.2100 2.5400 0.0000 C 0 0 0 0 0 0 1.8100 0.7900 0.0000 C 0 0 0 0 0 0 2.3100 -0.0400 0.0000 O 0 0 0 0 0 0 3.3100 -0.0300 0.0000 C 0 0 0 0 0 0 3.8000 0.8200 0.0000 C 0 0 0 0 0 0 4.8100 0.8300 0.0000 C 0 0 0 0 0 0 5.3200 -0.0500 0.0000 C 0 0 0 0 0 0 4.8300 -0.9000 0.0000 C 0 0 0 0 0 0 3.8300 -0.9100 0.0000 C 0 0 0 0 0 0 2.3000 1.6700 0.0000 C 0 0 0 0 0 0 0.3100 -0.0600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 25 2 0 2 3 1 0 3 4 1 0 3 15 2 0 4 5 2 0 5 6 1 0 5 13 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 2 0 14 15 1 0 16 17 1 0 16 24 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (9015) ST089408 > (9015) C20H23NO4 > (9015) 341.406951904297 > (9015) > (9015) 113 > (9015) G > (9015) 8 > (9015) MyriaScreenII > (9015) http://myriascreen.com/ > (9015) C(Nc1cc(OCC2OCCC2)ccc1)(C(Oc1ccccc1)C)=O > (9015) N-[3-(oxolan-2-ylmethoxy)phenyl]-2-phenoxypropanamide > (9015) 5 > (9015) 4 > (9015) 5 > (9015) -4.87610101699829 > (9015) 4.5805459022522 > (9015) 4 > (9015) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.2900 -1.7000 0.0000 C 0 0 0 0 0 0 -0.2900 -0.9000 0.0000 N 0 0 0 0 0 0 -1.2900 -0.9000 0.0000 C 0 0 0 0 0 0 -1.7900 -0.0100 0.0000 C 0 0 0 0 0 0 -1.2900 0.8700 0.0000 O 0 0 0 0 0 0 -1.7900 1.7300 0.0000 C 0 0 0 0 0 0 -2.8000 1.7400 0.0000 C 0 0 0 0 0 0 -1.2600 2.5900 0.0000 C 0 0 0 0 0 0 -2.7900 -0.0300 0.0000 C 0 0 0 0 0 0 -3.2900 -0.9100 0.0000 C 0 0 0 0 0 0 -2.8000 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7900 -1.7600 0.0000 C 0 0 0 0 0 0 1.3100 -1.5900 0.0000 C 0 0 0 0 0 0 1.6900 -0.6900 0.0000 C 0 0 0 0 0 0 1.0500 0.1100 0.0000 C 0 0 0 0 0 0 0.0800 -0.0200 0.0000 O 0 0 0 0 0 0 1.4400 1.0200 0.0000 O 0 0 0 0 0 0 2.6700 -0.5700 0.0000 C 0 0 0 0 0 0 3.2900 -1.3600 0.0000 C 0 0 0 0 0 0 2.9100 -2.2800 0.0000 C 0 0 0 0 0 0 1.8900 -2.3900 0.0000 C 0 0 0 0 0 0 -0.1100 -2.5900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 22 2 0 2 3 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 9 2 0 5 6 1 0 6 7 1 0 6 8 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 17 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (9016) ST089411 > (9016) C17H23NO4 > (9016) 305.373962402344 > (9016) > (9016) 113 > (9016) H > (9016) 8 > (9016) MyriaScreenII > (9016) http://myriascreen.com/ > (9016) C(Nc1c(OC(C)C)cccc1)(C1C(C(=O)O)CCCC1)=O > (9016) 2-{N-[2-(methylethoxy)phenyl]carbamoyl}cyclohexanecarboxylic acid > (9016) 5 > (9016) 4 > (9016) 5 > (9016) -4.48229169845581 > (9016) 4.46733427047729 > (9016) 4 > (9016) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -2.5900 0.4900 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0100 0.0000 C 0 0 0 0 0 0 -0.8600 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.9900 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0.8700 0.5100 0.0000 C 0 0 0 0 0 0 1.7300 1.0100 0.0000 C 0 0 0 0 0 0 2.6000 0.5100 0.0000 O 0 0 0 0 0 0 1.7200 2.0100 0.0000 O 0 0 0 0 0 0 -1.7300 -2.0100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 12 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 M END > (9017) ST089413 > (9017) C9H10O3 > (9017) 166.176605224609 > (9017) > (9017) 113 > (9017) A > (9017) 9 > (9017) MyriaScreenII > (9017) http://myriascreen.com/ > (9017) c1cc(OCC(O)=O)cc(C)c1 > (9017) 2-(3-methylphenoxy)acetic acid > (9017) 3 > (9017) 4 > (9017) 4 > (9017) -3.16462516784668 > (9017) 2.1422176361084 > (9017) 3 > (9017) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1100 0.1400 0.0000 C 0 0 0 0 0 0 -2.1100 1.1300 0.0000 C 0 0 0 0 0 0 -1.2400 1.6500 0.0000 C 0 0 0 0 0 0 -0.3800 1.1300 0.0000 C 0 0 0 0 0 0 -0.3800 0.1400 0.0000 C 0 0 0 0 0 0 -1.2400 -0.3500 0.0000 N 0 0 0 0 0 0 -1.2400 -1.3300 0.0000 C 0 0 0 0 0 0 -0.3600 -1.8400 0.0000 C 0 0 0 0 0 0 -0.3600 -2.8400 0.0000 C 0 0 0 0 0 0 0.5000 -1.3700 0.0000 C 0 0 0 0 0 0 0.4700 -0.3800 0.0000 O 0 0 0 0 0 0 0.4700 1.6500 0.0000 C 0 0 0 0 0 0 1.3700 1.1300 0.0000 N 0 0 0 0 0 0 2.2300 1.6200 0.0000 C 0 0 0 0 0 0 2.3100 2.6300 0.0000 N 0 0 0 0 0 0 3.3500 2.8400 0.0000 C 0 0 0 0 0 0 3.8100 1.9900 0.0000 C 0 0 0 0 0 0 3.1600 1.2100 0.0000 S 0 0 0 0 0 0 0.4700 2.6400 0.0000 O 0 0 0 0 0 0 -1.2400 2.6400 0.0000 O 0 0 0 0 0 0 -2.9600 1.6500 0.0000 C 0 0 0 0 0 0 -3.8100 1.1300 0.0000 C 0 0 0 0 0 0 -3.8100 0.1400 0.0000 C 0 0 0 0 0 0 -2.9600 -0.3500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 3 20 1 0 4 5 1 0 4 12 1 0 5 6 1 0 5 11 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 12 13 1 0 12 19 2 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 17 18 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (9018) ST090255 > (9018) C17H17N3O3S > (9018) 343.406402587891 > (9018) > (9018) 113 > (9018) B > (9018) 9 > (9018) MyriaScreenII > (9018) http://myriascreen.com/ > (9018) c12c(c(c(C(Nc3nccs3)=O)c(n1CC(C)C)=O)O)cccc2 > (9018) [4-hydroxy-1-(2-methylpropyl)-2-oxo(3-hydroquinolyl)]-N-(1,3-thiazol-2-yl)carb oxamide > (9018) 6 > (9018) 4 > (9018) 4 > (9018) -4.4746356010437 > (9018) 3.44545841217041 > (9018) 3 > (9018) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.4200 0.9200 0.0000 C 0 0 0 0 0 0 -1.5500 0.4200 0.0000 N 0 0 0 0 0 0 -0.6900 0.9300 0.0000 C 0 0 0 0 0 0 -0.7100 1.9300 0.0000 C 0 0 0 0 0 0 -1.5600 2.4200 0.0000 C 0 0 0 0 0 0 -2.4200 1.9100 0.0000 C 0 0 0 0 0 0 -3.2800 2.4100 0.0000 C 0 0 0 0 0 0 -4.1300 1.9100 0.0000 C 0 0 0 0 0 0 -4.1300 0.9200 0.0000 C 0 0 0 0 0 0 -3.2800 0.4200 0.0000 C 0 0 0 0 0 0 -1.5700 3.4100 0.0000 O 0 0 0 0 0 0 0.1500 2.4300 0.0000 C 0 0 0 0 0 0 1.0200 1.9400 0.0000 N 0 0 0 0 0 0 1.8800 2.4400 0.0000 C 0 0 0 0 0 0 2.6500 1.9800 0.0000 S 0 0 0 0 0 0 3.4300 2.4400 0.0000 C 0 0 0 0 0 0 3.4300 3.3400 0.0000 C 0 0 0 0 0 0 1.8800 3.3400 0.0000 N 0 0 0 0 0 0 4.1300 4.0500 0.0000 C 0 0 0 0 0 0 0.1500 3.4200 0.0000 O 0 0 0 0 0 0 0.1600 0.4400 0.0000 O 0 0 0 0 0 0 -1.5500 -0.5700 0.0000 C 0 0 0 0 0 0 -2.4100 -1.0600 0.0000 C 0 0 0 0 0 0 -2.4100 -2.0600 0.0000 C 0 0 0 0 0 0 -3.2700 -2.5500 0.0000 C 0 0 0 0 0 0 -3.2700 -3.5500 0.0000 C 0 0 0 0 0 0 -4.1300 -4.0500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 2 0 2 3 1 0 2 22 1 0 3 4 1 0 3 21 2 0 4 5 2 0 4 12 1 0 5 6 1 0 5 11 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 12 20 2 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (9019) ST090258 > (9019) C20H23N3O3S > (9019) 385.487030029297 > (9019) > (9019) 113 > (9019) C > (9019) 9 > (9019) MyriaScreenII > (9019) http://myriascreen.com/ > (9019) c12n(c(c(C(Nc3scc(n3)C)=O)c(c1cccc2)O)=O)CCCCCC > (9019) (1-hexyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-(4-methyl(1,3-thiazol-2-yl))carbo xamide > (9019) 6 > (9019) 4 > (9019) 7 > (9019) -5.15433883666992 > (9019) 4.89247894287109 > (9019) 3 > (9019) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -2.1500 -0.4400 0.0000 C 0 0 0 0 0 0 -1.3000 -0.9400 0.0000 N 0 0 0 0 0 0 -0.4500 -0.4400 0.0000 C 0 0 0 0 0 0 -0.4500 0.5400 0.0000 C 0 0 0 0 0 0 -1.3000 1.0300 0.0000 C 0 0 0 0 0 0 -2.1500 0.5400 0.0000 C 0 0 0 0 0 0 -3.0000 1.0300 0.0000 C 0 0 0 0 0 0 -3.8600 0.5400 0.0000 C 0 0 0 0 0 0 -3.8600 -0.4400 0.0000 C 0 0 0 0 0 0 -3.0000 -0.9400 0.0000 C 0 0 0 0 0 0 -1.3000 2.0100 0.0000 O 0 0 0 0 0 0 0.4300 1.0400 0.0000 C 0 0 0 0 0 0 1.2700 0.5600 0.0000 N 0 0 0 0 0 0 2.1200 1.0300 0.0000 C 0 0 0 0 0 0 2.1400 2.0300 0.0000 C 0 0 0 0 0 0 3.0000 2.5100 0.0000 C 0 0 0 0 0 0 3.8600 2.0000 0.0000 C 0 0 0 0 0 0 3.8300 1.0300 0.0000 C 0 0 0 0 0 0 2.9600 0.5200 0.0000 N 0 0 0 0 0 0 0.4300 2.0200 0.0000 O 0 0 0 0 0 0 0.5300 -1.0300 0.0000 O 0 0 0 0 0 0 -1.3000 -1.9100 0.0000 C 0 0 0 0 0 0 -0.4500 -2.4100 0.0000 C 0 0 0 0 0 0 0.3900 -1.9300 0.0000 C 0 0 0 0 0 0 1.4900 -2.5100 0.0000 C 0 0 0 0 0 0 2.3300 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 21 2 0 4 5 2 0 4 12 1 0 5 6 1 0 5 11 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 12 20 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > (9020) ST090262 > (9020) C20H21N3O3 > (9020) 351.405151367188 > (9020) > (9020) 113 > (9020) D > (9020) 9 > (9020) MyriaScreenII > (9020) http://myriascreen.com/ > (9020) c12n(c(c(C(Nc3ccccn3)=O)c(c1cccc2)O)=O)CCCCC > (9020) (4-hydroxy-2-oxo-1-pentyl(3-hydroquinolyl))-N-(2-pyridyl)carboxamide > (9020) 6 > (9020) 4 > (9020) 6 > (9020) -4.73066711425781 > (9020) 3.88935112953186 > (9020) 3 > (9020) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -3.0200 1.1100 0.0000 C 0 0 0 0 0 0 -3.9500 1.4600 0.0000 C 0 0 0 0 0 0 -4.7200 0.8100 0.0000 C 0 0 0 0 0 0 -4.5400 -0.1700 0.0000 C 0 0 0 0 0 0 -5.2900 -0.8200 0.0000 C 0 0 0 0 0 0 -6.2400 -0.4800 0.0000 C 0 0 0 0 0 0 -6.4100 0.5100 0.0000 C 0 0 0 0 0 0 -5.6500 1.1500 0.0000 C 0 0 0 0 0 0 -7.0000 -1.1200 0.0000 O 0 0 0 0 0 0 -6.8300 -2.1000 0.0000 C 0 0 0 0 0 0 -4.1300 2.4400 0.0000 N 0 0 0 0 0 0 -3.3600 3.0800 0.0000 N 0 0 0 0 0 0 -2.4300 2.7400 0.0000 C 0 0 0 0 0 0 -2.2500 1.7500 0.0000 N 0 0 0 0 0 0 -1.6400 3.3800 0.0000 S 0 0 0 0 0 0 -0.7000 3.0200 0.0000 C 0 0 0 0 0 0 0.3000 3.0200 0.0000 C 0 0 0 0 0 0 0.8100 3.8800 0.0000 C 0 0 0 0 0 0 0.4000 4.8000 0.0000 C 0 0 0 0 0 0 1.1400 5.4600 0.0000 C 0 0 0 0 0 0 2.0200 4.9800 0.0000 C 0 0 0 0 0 0 1.8100 3.9900 0.0000 S 0 0 0 0 0 0 0.8000 2.1400 0.0000 O 0 0 0 0 0 0 -2.8500 0.1300 0.0000 C 0 0 0 0 0 0 -3.6100 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4400 -1.4900 0.0000 C 0 0 0 0 0 0 -2.5000 -1.8300 0.0000 C 0 0 0 0 0 0 -1.7400 -1.1900 0.0000 C 0 0 0 0 0 0 -1.9100 -0.2100 0.0000 C 0 0 0 0 0 0 -2.3300 -2.8100 0.0000 O 0 0 0 0 0 0 -1.4000 -3.1700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 14 1 0 1 24 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 23 2 0 18 19 2 0 18 22 1 0 19 20 1 0 20 21 2 0 21 22 1 0 24 25 1 0 24 29 2 0 25 26 2 0 26 27 1 0 27 28 2 0 27 30 1 0 28 29 1 0 30 31 1 0 M END > (9021) ST090265 > (9021) C23H19N3O3S2 > (9021) 449.554290771484 > (9021) > (9021) 113 > (9021) E > (9021) 9 > (9021) MyriaScreenII > (9021) http://myriascreen.com/ > (9021) c1(c(c2ccc(OC)cc2)nnc(n1)SCC(c1cccs1)=O)c1ccc(OC)cc1 > (9021) 2-[5,6-bis(4-methoxyphenyl)(1,2,4-triazin-3-ylthio)]-1-(2-thienyl)ethan-1-one > (9021) 6 > (9021) 4 > (9021) 4 > (9021) -5.22401905059814 > (9021) 3.85354900360107 > (9021) 3 > (9021) 0 $$$$ 12131116032D http://www.chemnavigator.com 8 8 0 0 0 0 0 0 0 0999 V2000 -0.2600 -0.1400 0.0000 C 0 0 0 0 0 0 0.2700 -0.9800 0.0000 C 0 0 0 0 0 0 -0.3400 -1.7400 0.0000 N 0 0 0 0 0 0 -1.2800 -1.3900 0.0000 N 0 0 0 0 0 0 -1.2200 -0.4000 0.0000 N 0 0 0 0 0 0 1.2800 -1.0500 0.0000 Cl 0 0 0 0 0 0 0.1100 0.8000 0.0000 C 0 0 0 0 0 0 0.4900 1.7400 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 7 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 2 0 7 8 3 0 M END > (9022) ST090271 > (9022) C3HClN4 > (9022) 128.520599365234 > (9022) > (9022) 113 > (9022) F > (9022) 9 > (9022) MyriaScreenII > (9022) http://myriascreen.com/ > (9022) c1(c([nH]nn1)Cl)C#N > (9022) 5-chloro-1H-1,2,3-triazole-4-carbonitrile > (9022) 4 > (9022) 4 > (9022) 0 > (9022) -2.12608790397644 > (9022) -0.407069474458694 > (9022) 0 > (9022) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.1800 0.9800 0.0000 C 0 0 0 0 0 0 -2.1800 0.9800 0.0000 C 0 0 0 0 0 0 -2.6800 0.1300 0.0000 C 0 0 0 0 0 0 -3.6700 0.1300 0.0000 C 0 0 0 0 0 0 -4.1600 1.0000 0.0000 C 0 0 0 0 0 0 -3.6700 1.8500 0.0000 C 0 0 0 0 0 0 -2.6800 1.8500 0.0000 C 0 0 0 0 0 0 -5.1700 1.0000 0.0000 Cl 0 0 0 0 0 0 -4.1800 -0.7400 0.0000 N 0 0 0 0 0 0 -3.6900 -1.6100 0.0000 O 0 0 0 0 0 0 -5.1800 -0.7400 0.0000 O 0 0 0 0 0 0 -0.5800 0.1700 0.0000 O 0 0 0 0 0 0 0.3700 0.4800 0.0000 C 0 0 0 0 0 0 0.3800 1.4800 0.0000 C 0 0 0 0 0 0 -0.5800 1.7900 0.0000 C 0 0 0 0 0 0 1.1800 -0.1100 0.0000 C 0 0 0 0 0 0 2.1800 -0.1100 0.0000 C 0 0 0 0 0 0 2.6800 -0.9800 0.0000 C 0 0 0 0 0 0 3.6800 -0.9800 0.0000 N 0 0 0 0 0 0 4.1800 -0.1200 0.0000 C 0 0 0 0 0 0 3.6800 0.7500 0.0000 N 0 0 0 0 0 0 2.6700 0.7500 0.0000 C 0 0 0 0 0 0 2.1700 1.6200 0.0000 O 0 0 0 0 0 0 5.1800 -0.1200 0.0000 S 0 0 0 0 0 0 2.1800 -1.8500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 15 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 8 1 0 6 7 2 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 2 0 17 18 1 0 17 22 1 0 18 19 1 0 18 25 2 0 19 20 1 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 2 0 M CHG 2 9 1 11 -1 M END > (9023) ST090293 > (9023) C15H8ClN3O5S > (9023) 377.764434814453 > (9023) > (9023) 113 > (9023) G > (9023) 9 > (9023) MyriaScreenII > (9023) http://myriascreen.com/ > (9023) c1(c2cc(c(Cl)cc2)[N+](=O)[O-])oc(/C=C2\C(NC(=S)NC2=O)=O)cc1 > (9023) 5-{[5-(4-chloro-3-nitrophenyl)(2-furyl)]methylene}-2-thioxo-1,3-dihydropyrimid ine-4,6-dione > (9023) 8 > (9023) 4 > (9023) 2 > (9023) -4.29383325576782 > (9023) 3.24660015106201 > (9023) 5 > (9023) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.1200 0.0800 0.0000 C 0 0 0 0 0 0 -0.1200 -0.9300 0.0000 C 0 0 0 0 0 0 -1.0000 -1.4200 0.0000 N 0 0 0 0 0 0 -1.8600 -0.9300 0.0000 C 0 0 0 0 0 0 -1.8600 0.0800 0.0000 N 0 0 0 0 0 0 -1.0000 0.5900 0.0000 C 0 0 0 0 0 0 -1.0000 1.6200 0.0000 O 0 0 0 0 0 0 -2.7100 0.5800 0.0000 C 0 0 0 0 0 0 -2.7700 -1.4200 0.0000 O 0 0 0 0 0 0 -1.0000 -2.4400 0.0000 C 0 0 0 0 0 0 0.8200 -1.2300 0.0000 N 0 0 0 0 0 0 1.3800 -0.4200 0.0000 C 0 0 0 0 0 0 0.8200 0.4100 0.0000 N 0 0 0 0 0 0 1.1600 1.3600 0.0000 C 0 0 0 0 0 0 2.1000 1.5300 0.0000 C 0 0 0 0 0 0 2.7700 0.8000 0.0000 O 0 0 0 0 0 0 2.3400 2.4400 0.0000 O 0 0 0 0 0 0 2.4200 -0.4200 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 12 13 1 0 12 18 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 M END > (9024) ST090299 > (9024) C9H9BrN4O4 > (9024) 317.099029541016 > (9024) > (9024) 113 > (9024) H > (9024) 9 > (9024) MyriaScreenII > (9024) http://myriascreen.com/ > (9024) c12c(n(c(=O)n(c2=O)C)C)nc(n1CC(O)=O)Br > (9024) 2-(8-bromo-1,3-dimethyl-2,6-dioxo-1,3,7-trihydropurin-7-yl)acetic acid > (9024) 8 > (9024) 4 > (9024) 3 > (9024) -2.84288597106934 > (9024) -0.303765773773193 > (9024) 4 > (9024) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.7500 -1.0000 0.0000 C 0 0 0 0 0 0 0.7400 -0.0100 0.0000 N 0 0 0 0 0 0 -0.1900 0.2900 0.0000 N 0 0 0 0 0 0 -0.7700 -0.5100 0.0000 C 0 0 0 0 0 0 -0.1800 -1.3000 0.0000 N 0 0 0 0 0 0 -1.8000 -0.5200 0.0000 C 0 0 0 0 0 0 -2.3100 0.3800 0.0000 C 0 0 0 0 0 0 -1.8000 1.2700 0.0000 O 0 0 0 0 0 0 -3.3500 0.3700 0.0000 O 0 0 0 0 0 0 1.6000 0.4900 0.0000 C 0 0 0 0 0 0 2.4500 -0.0100 0.0000 C 0 0 0 0 0 0 2.4500 -1.0000 0.0000 C 0 0 0 0 0 0 1.6000 -1.4900 0.0000 N 0 0 0 0 0 0 3.3500 -1.5100 0.0000 C 0 0 0 0 0 0 3.3000 0.4800 0.0000 Cl 0 0 0 0 0 0 1.6000 1.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 1 0 10 16 2 0 11 12 2 0 11 15 1 0 12 13 1 0 12 14 1 0 M END > (9025) ST090314 > (9025) C8H7ClN4O3 > (9025) 242.621444702148 > (9025) > (9025) 113 > (9025) A > (9025) 10 > (9025) MyriaScreenII > (9025) http://myriascreen.com/ > (9025) c12n(nc(n1)CC(O)=O)c(c(Cl)c([nH]2)C)=O > (9025) 2-(6-chloro-5-methyl-7-oxo-4,8-dihydro-1,2,4-triazolo[1,5-a]pyrimidin-2-yl)ace tic acid > (9025) 7 > (9025) 4 > (9025) 3 > (9025) -2.17353701591492 > (9025) -1.81125330924988 > (9025) 3 > (9025) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 1.9700 0.8500 0.0000 N 0 0 0 0 0 0 1.8200 1.8300 0.0000 C 0 0 0 0 0 0 2.4200 2.6100 0.0000 C 0 0 0 0 0 0 1.8500 3.4600 0.0000 S 0 0 0 0 0 0 0.9200 3.1800 0.0000 C 0 0 0 0 0 0 0.8500 2.2000 0.0000 C 0 0 0 0 0 0 1.6700 4.4100 0.0000 O 0 0 0 0 0 0 2.7300 3.9300 0.0000 O 0 0 0 0 0 0 1.3100 0.1000 0.0000 C 0 0 0 0 0 0 1.8200 -0.7800 0.0000 C 0 0 0 0 0 0 2.7800 -0.5500 0.0000 S 0 0 0 0 0 0 2.8800 0.4500 0.0000 C 0 0 0 0 0 0 3.7100 1.0000 0.0000 S 0 0 0 0 0 0 1.3100 -1.6500 0.0000 C 0 0 0 0 0 0 0.3200 -1.6500 0.0000 C 0 0 0 0 0 0 -0.2800 -2.4600 0.0000 O 0 0 0 0 0 0 -1.2100 -2.1600 0.0000 C 0 0 0 0 0 0 -1.2500 -1.1800 0.0000 C 0 0 0 0 0 0 -0.2800 -0.8800 0.0000 C 0 0 0 0 0 0 -2.0000 -2.8000 0.0000 C 0 0 0 0 0 0 -1.8100 -3.7800 0.0000 C 0 0 0 0 0 0 -2.6300 -4.4100 0.0000 C 0 0 0 0 0 0 -3.5600 -4.0500 0.0000 C 0 0 0 0 0 0 -3.7100 -3.0600 0.0000 C 0 0 0 0 0 0 -2.9300 -2.4300 0.0000 C 0 0 0 0 0 0 -0.8500 -4.1500 0.0000 Cl 0 0 0 0 0 0 0.2900 0.1700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 12 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 1 0 4 7 1 0 4 8 2 0 5 6 1 0 9 10 1 0 9 27 2 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 17 20 1 0 18 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 21 26 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M CHG 2 4 1 7 -1 M END > (9026) ST090323 > (9026) C18H14ClNO4S3 > (9026) 439.964202880859 > (9026) > (9026) 113 > (9026) B > (9026) 10 > (9026) MyriaScreenII > (9026) http://myriascreen.com/ > (9026) N1(C2C[S+]([O-])(=O)CC2)C(/C(=C/c2oc(c3c(cccc3)Cl)cc2)SC1=S)=O > (9026) 3-(5-{[5-(2-chlorophenyl)(2-furyl)]methylene}-4-oxo-2-thioxo(1,3-thiazolidin-3 -yl))-1-hydroxythiolan-1-one > (9026) 5 > (9026) 4 > (9026) 3 > (9026) -4.60280799865723 > (9026) 2.36120843887329 > (9026) 4 > (9026) 0 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 3.3700 -0.9500 0.0000 N 0 0 0 0 0 0 2.3600 -0.9500 0.0000 C 0 0 0 0 0 0 2.0600 -1.9100 0.0000 C 0 0 0 0 0 0 2.8600 -2.4700 0.0000 S 0 0 0 0 0 0 3.6800 -1.8800 0.0000 C 0 0 0 0 0 0 4.6700 -2.1500 0.0000 S 0 0 0 0 0 0 1.0700 -2.1300 0.0000 C 0 0 0 0 0 0 0.3900 -1.3700 0.0000 C 0 0 0 0 0 0 -0.5900 -1.4700 0.0000 O 0 0 0 0 0 0 -1.0100 -0.5600 0.0000 C 0 0 0 0 0 0 -0.2300 0.0900 0.0000 C 0 0 0 0 0 0 0.6000 -0.4200 0.0000 C 0 0 0 0 0 0 -1.9500 -0.2200 0.0000 C 0 0 0 0 0 0 -2.7200 -0.8800 0.0000 C 0 0 0 0 0 0 -3.6600 -0.5700 0.0000 C 0 0 0 0 0 0 -3.8700 0.4300 0.0000 C 0 0 0 0 0 0 -3.1100 1.0700 0.0000 C 0 0 0 0 0 0 -2.1600 0.7600 0.0000 C 0 0 0 0 0 0 -4.7900 0.7600 0.0000 N 0 0 0 0 0 0 -5.6000 0.1900 0.0000 O 0 0 0 0 0 0 -5.0500 1.7400 0.0000 O 0 0 0 0 0 0 1.7600 -0.1300 0.0000 O 0 0 0 0 0 0 3.9900 -0.1500 0.0000 C 0 0 0 0 0 0 3.6300 0.7600 0.0000 C 0 0 0 0 0 0 4.2500 1.5400 0.0000 C 0 0 0 0 0 0 5.2500 1.4100 0.0000 O 0 0 0 0 0 0 3.9200 2.4700 0.0000 O 0 0 0 0 0 0 4.9700 -0.2800 0.0000 C 0 0 0 0 0 0 5.3800 -1.2000 0.0000 O 0 0 0 0 0 0 5.6000 0.4900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 23 1 0 2 3 1 0 2 22 2 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 2 0 19 21 1 0 23 24 1 0 23 28 1 0 24 25 1 0 25 26 1 0 25 27 2 0 28 29 1 0 28 30 2 0 M CHG 2 19 1 21 -1 M END > (9027) ST090342 > (9027) C18H12N2O8S2 > (9027) 448.433959960938 > (9027) > (9027) 113 > (9027) C > (9027) 10 > (9027) MyriaScreenII > (9027) http://myriascreen.com/ > (9027) N1(C(/C(=C/c2oc(c3ccc([N+](=O)[O-])cc3)cc2)SC1=S)=O)C(CC(O)=O)C(O)=O > (9027) 2-(5-{[5-(4-nitrophenyl)(2-furyl)]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3- yl)butanedioic acid > (9027) 10 > (9027) 4 > (9027) 7 > (9027) -4.03507661819458 > (9027) 1.68456864356995 > (9027) 8 > (9027) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.8300 -0.1900 0.0000 C 0 0 0 0 0 0 -0.1700 -0.1900 0.0000 C 0 0 0 0 0 0 -0.4700 -1.1400 0.0000 C 0 0 0 0 0 0 0.3300 -1.7300 0.0000 O 0 0 0 0 0 0 1.1400 -1.1400 0.0000 C 0 0 0 0 0 0 2.0900 -1.4500 0.0000 O 0 0 0 0 0 0 -1.2800 -0.5500 0.0000 C 0 0 0 0 0 0 -2.0900 -1.1400 0.0000 C 0 0 0 0 0 0 -1.7800 -2.0900 0.0000 C 0 0 0 0 0 0 -0.7800 -2.0900 0.0000 C 0 0 0 0 0 0 -0.8700 0.5200 0.0000 C 0 0 0 0 0 0 -0.3700 1.3800 0.0000 N 0 0 0 0 0 0 -0.8700 2.2500 0.0000 C 0 0 0 0 0 0 -0.6100 3.2200 0.0000 C 0 0 0 0 0 0 -1.8600 0.3900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 7 1 0 3 10 1 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 1 0 M END > (9028) ST090559 > (9028) C11H17NO3 > (9028) 211.260925292969 > (9028) > (9028) 113 > (9028) D > (9028) 10 > (9028) MyriaScreenII > (9028) http://myriascreen.com/ > (9028) C1C(C2(OC1=O)CCCC2)C(NCC)=O > (9028) N-ethyl(3-oxo-4-oxaspiro[4.4]nonyl)carboxamide > (9028) 4 > (9028) 4 > (9028) 2 > (9028) -3.61295008659363 > (9028) 2.57431149482727 > (9028) 3 > (9028) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.3900 0.0000 0.0000 C 0 0 0 0 0 0 -1.2600 0.5000 0.0000 C 0 0 0 0 0 0 -2.1400 0.0000 0.0000 C 0 0 0 0 0 0 -2.1400 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0200 -1.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 0.0000 0.0000 C 0 0 0 0 0 0 -3.0200 0.5000 0.0000 C 0 0 0 0 0 0 -1.2600 -1.5000 0.0000 S 0 0 0 0 0 0 -0.3900 -1.0000 0.0000 C 0 0 0 0 0 0 0.4900 -1.5000 0.0000 C 0 0 0 0 0 0 1.3700 -1.0000 0.0000 C 0 0 0 0 0 0 1.3700 0.0000 0.0000 C 0 0 0 0 0 0 0.4900 0.5000 0.0000 C 0 0 0 0 0 0 0.4900 1.5000 0.0000 C 0 0 0 0 0 0 2.2400 0.4900 0.0000 O 0 0 0 0 0 0 3.1000 -0.0300 0.0000 C 0 0 0 0 0 0 3.9000 0.4600 0.0000 C 0 0 0 0 0 0 3.1000 -0.9900 0.0000 O 0 0 0 0 0 0 2.2400 -1.4900 0.0000 C 0 0 0 0 0 0 -1.2600 1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 14 2 0 2 3 1 0 2 21 2 0 3 4 1 0 3 8 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 20 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 17 18 1 0 17 19 2 0 M END > (9029) ST090729 > (9029) C17H14O3S > (9029) 298.362365722656 > (9029) > (9029) 113 > (9029) E > (9029) 10 > (9029) MyriaScreenII > (9029) http://myriascreen.com/ > (9029) c12c(c3ccccc3sc2cc(C)c(c1C)OC(=O)C)=O > (9029) 1,3-dimethyl-10-oxobenzo[b]benzo[3,4-e]thian-2-yl acetate > (9029) 3 > (9029) 4 > (9029) 2 > (9029) -4.65428972244263 > (9029) 4.343581199646 > (9029) 3 > (9029) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.0900 0.2300 0.0000 C 0 0 0 0 0 0 0.7700 0.7400 0.0000 C 0 0 0 0 0 0 1.7000 0.3100 0.0000 N 0 0 0 0 0 0 2.3700 1.0600 0.0000 O 0 0 0 0 0 0 1.9100 1.9000 0.0000 C 0 0 0 0 0 0 0.9100 1.7300 0.0000 C 0 0 0 0 0 0 2.3800 2.7800 0.0000 C 0 0 0 0 0 0 3.3600 2.7800 0.0000 O 0 0 0 0 0 0 -0.9800 0.7400 0.0000 C 0 0 0 0 0 0 -1.8400 0.2300 0.0000 C 0 0 0 0 0 0 -1.8400 -0.7700 0.0000 C 0 0 0 0 0 0 -0.9800 -1.2800 0.0000 C 0 0 0 0 0 0 -0.0900 -0.7700 0.0000 C 0 0 0 0 0 0 0.7800 -1.2500 0.0000 O 0 0 0 0 0 0 0.7900 -2.2500 0.0000 C 0 0 0 0 0 0 -0.9800 -2.2900 0.0000 O 0 0 0 0 0 0 -1.8400 -2.7800 0.0000 C 0 0 0 0 0 0 -2.7900 -1.0900 0.0000 O 0 0 0 0 0 0 -3.3600 -0.2800 0.0000 C 0 0 0 0 0 0 -2.7900 0.5500 0.0000 O 0 0 0 0 0 0 -0.9700 1.7300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 13 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 9 10 1 0 9 21 1 0 10 11 2 0 10 20 1 0 11 12 1 0 11 18 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 1 0 16 17 1 0 18 19 1 0 19 20 1 0 M END > (9030) ST092008 > (9030) C13H12ClNO6 > (9030) 313.694122314453 > (9030) > (9030) 113 > (9030) F > (9030) 10 > (9030) MyriaScreenII > (9030) http://myriascreen.com/ > (9030) c1(c2noc(c2)CO)c(c2OCOc2c(c1OC)OC)Cl > (9030) [3-(4-chloro-6,7-dimethoxy-2H-benzo[3,4-d]1,3-dioxolen-5-yl)isoxazol-5-yl]meth an-1-ol > (9030) 7 > (9030) 4 > (9030) 5 > (9030) -3.33169984817505 > (9030) 0.837063074111938 > (9030) 6 > (9030) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -2.2900 -1.2700 0.0000 N 0 0 0 0 0 0 -2.6000 -0.3200 0.0000 C 0 0 0 0 0 0 -1.7900 0.2700 0.0000 C 0 0 0 0 0 0 -1.7900 1.2700 0.0000 C 0 0 0 0 0 0 -0.9200 1.7700 0.0000 C 0 0 0 0 0 0 -0.9200 2.7600 0.0000 C 0 0 0 0 0 0 -1.7800 3.2600 0.0000 C 0 0 0 0 0 0 -2.6500 2.7600 0.0000 C 0 0 0 0 0 0 -2.6500 1.7600 0.0000 C 0 0 0 0 0 0 -1.7800 4.2600 0.0000 Cl 0 0 0 0 0 0 -0.9800 -0.3200 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2800 0.0000 N 0 0 0 0 0 0 -0.6300 -2.0200 0.0000 C 0 0 0 0 0 0 0.3500 -1.8200 0.0000 C 0 0 0 0 0 0 0.6700 -0.8700 0.0000 C 0 0 0 0 0 0 0.0000 -0.1200 0.0000 N 0 0 0 0 0 0 1.0100 -2.5700 0.0000 C 0 0 0 0 0 0 0.6900 -3.5200 0.0000 C 0 0 0 0 0 0 1.3500 -4.2600 0.0000 C 0 0 0 0 0 0 2.3300 -4.0700 0.0000 C 0 0 0 0 0 0 2.6500 -3.1200 0.0000 C 0 0 0 0 0 0 1.9900 -2.3700 0.0000 C 0 0 0 0 0 0 -0.9500 -2.9700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 12 1 0 2 3 1 0 3 4 1 0 3 11 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 13 23 2 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (9031) ST092190 > (9031) C18H12ClN3O > (9031) 321.765594482422 > (9031) > (9031) 113 > (9031) G > (9031) 10 > (9031) MyriaScreenII > (9031) http://myriascreen.com/ > (9031) n1cc(c2[nH]cc(c(n12)=O)c1ccccc1)c1ccc(cc1)Cl > (9031) 3-(4-chlorophenyl)-6-phenyl-4,8-dihydropyrazolo[1,5-a]pyrimidin-7-one > (9031) 4 > (9031) 4 > (9031) 0 > (9031) -4.38900375366211 > (9031) 3.29255080223084 > (9031) 1 > (9031) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -3.0200 0.9900 0.0000 C 0 0 0 0 0 0 -3.0200 -0.0200 0.0000 C 0 0 0 0 0 0 -2.1600 -0.5200 0.0000 C 0 0 0 0 0 0 -1.2900 -0.0100 0.0000 C 0 0 0 0 0 0 -1.2900 0.9900 0.0000 C 0 0 0 0 0 0 -2.1600 1.4900 0.0000 C 0 0 0 0 0 0 -0.4300 1.4900 0.0000 N 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4400 -0.0100 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5100 0.0000 N 0 0 0 0 0 0 -0.4200 -1.5100 0.0000 C 0 0 0 0 0 0 0.4400 -2.0100 0.0000 C 0 0 0 0 0 0 0.4400 -3.0100 0.0000 O 0 0 0 0 0 0 1.3100 -1.5100 0.0000 O 0 0 0 0 0 0 1.3100 -0.5000 0.0000 O 0 0 0 0 0 0 1.2900 1.5000 0.0000 C 0 0 0 0 0 0 2.1600 1.0100 0.0000 C 0 0 0 0 0 0 3.0200 1.5200 0.0000 C 0 0 0 0 0 0 3.0100 2.5200 0.0000 C 0 0 0 0 0 0 2.1400 3.0100 0.0000 C 0 0 0 0 0 0 1.2800 2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 16 1 0 9 10 1 0 9 15 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (9032) ST092245 > (9032) C16H12N2O3 > (9032) 280.282958984375 > (9032) > (9032) 113 > (9032) H > (9032) 10 > (9032) MyriaScreenII > (9032) http://myriascreen.com/ > (9032) c1ccc2c(nc(c3ccccc3)c(=O)n2CC(O)=O)c1 > (9032) 2-(2-oxo-3-phenylhydroquinoxalinyl)acetic acid > (9032) 5 > (9032) 4 > (9032) 3 > (9032) -3.76402807235718 > (9032) 2.1676299571991 > (9032) 3 > (9032) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 0.4200 3.2800 0.0000 C 0 0 0 0 0 0 -0.4400 2.7800 0.0000 C 0 0 0 0 0 0 -1.2500 3.3700 0.0000 N 0 0 0 0 0 0 -2.0600 2.7800 0.0000 N 0 0 0 0 0 0 -1.7500 1.8300 0.0000 C 0 0 0 0 0 0 -2.2500 0.9600 0.0000 C 0 0 0 0 0 0 -1.7500 0.1000 0.0000 C 0 0 0 0 0 0 -0.7500 0.1000 0.0000 C 0 0 0 0 0 0 -0.2500 -0.7700 0.0000 C 0 0 0 0 0 0 0.7500 -0.7700 0.0000 C 0 0 0 0 0 0 1.2500 -1.6400 0.0000 C 0 0 0 0 0 0 0.7500 -2.5000 0.0000 C 0 0 0 0 0 0 1.2500 -3.3700 0.0000 C 0 0 0 0 0 0 -0.2500 -2.5000 0.0000 C 0 0 0 0 0 0 -0.7500 -1.6300 0.0000 C 0 0 0 0 0 0 2.2500 -1.6400 0.0000 S 0 0 0 0 0 0 2.2500 -0.6400 0.0000 O 0 0 0 0 0 0 2.2500 -2.6400 0.0000 O 0 0 0 0 0 0 3.2500 -1.6400 0.0000 N 0 0 0 0 0 0 3.7500 -0.7700 0.0000 C 0 0 0 0 0 0 3.2500 0.1000 0.0000 C 0 0 0 0 0 0 3.7500 0.9600 0.0000 C 0 0 0 0 0 0 -0.2500 0.9600 0.0000 N 0 0 0 0 0 0 -0.7500 1.8300 0.0000 N 0 0 0 0 0 0 -2.2500 -0.7700 0.0000 C 0 0 0 0 0 0 -3.2500 -0.7700 0.0000 C 0 0 0 0 0 0 -3.7500 0.1000 0.0000 C 0 0 0 0 0 0 -3.2500 0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 24 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 24 1 0 6 7 2 0 6 28 1 0 7 8 1 0 7 25 1 0 8 9 1 0 8 23 2 0 9 10 1 0 9 15 2 0 10 11 2 0 11 12 1 0 11 16 1 0 12 13 1 0 12 14 2 0 14 15 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 23 24 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (9033) ST092247 > (9033) C20H21N5O2S > (9033) 395.485229492188 > (9033) > (9033) 113 > (9033) A > (9033) 11 > (9033) MyriaScreenII > (9033) http://myriascreen.com/ > (9033) Cc1nnc2c3c(c(nn12)c1cc(c(cc1)C)S(=O)(=O)NCCC)cccc3 > (9033) {[2-methyl-5-(8-methyl(7-hydro-1,2,4-triazolo[4,3-c]phthalazin-5-yl))phenyl]su lfonyl}propylamine > (9033) 7 > (9033) 4 > (9033) 4 > (9033) -5.4013409614563 > (9033) 5.18308782577515 > (9033) 2 > (9033) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.5900 -0.4000 0.0000 C 0 0 0 0 0 0 -0.7200 0.0900 0.0000 C 0 0 0 0 0 0 0.1400 -0.4100 0.0000 C 0 0 0 0 0 0 1.0100 0.0800 0.0000 N 0 0 0 0 0 0 1.8700 -0.4200 0.0000 C 0 0 0 0 0 0 2.7300 0.1000 0.0000 C 0 0 0 0 0 0 3.6100 -0.4000 0.0000 C 0 0 0 0 0 0 4.4600 0.1100 0.0000 C 0 0 0 0 0 0 4.4500 1.1100 0.0000 N 0 0 0 0 0 0 3.5700 1.6100 0.0000 C 0 0 0 0 0 0 2.7200 1.0900 0.0000 C 0 0 0 0 0 0 0.1400 -1.4100 0.0000 O 0 0 0 0 0 0 -0.7200 1.0800 0.0000 O 0 0 0 0 0 0 -1.6900 -1.4000 0.0000 C 0 0 0 0 0 0 -2.6700 -1.6100 0.0000 N 0 0 0 0 0 0 -3.1700 -0.7400 0.0000 C 0 0 0 0 0 0 -2.5100 0.0000 0.0000 C 0 0 0 0 0 0 -2.8100 0.9500 0.0000 C 0 0 0 0 0 0 -3.7800 1.1600 0.0000 C 0 0 0 0 0 0 -4.4600 0.4300 0.0000 C 0 0 0 0 0 0 -4.1600 -0.5200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 17 1 0 2 3 1 0 2 13 2 0 3 4 1 0 3 12 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (9034) ST092251 > (9034) C16H13N3O2 > (9034) 279.298248291016 > (9034) > (9034) 113 > (9034) B > (9034) 11 > (9034) MyriaScreenII > (9034) http://myriascreen.com/ > (9034) c1(C(C(NCc2ccncc2)=O)=O)c[nH]c2c1cccc2 > (9034) 2-indol-3-yl-2-oxo-N-(4-pyridylmethyl)acetamide > (9034) 5 > (9034) 4 > (9034) 3 > (9034) -3.56931781768799 > (9034) 1.23239088058472 > (9034) 2 > (9034) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 0.4300 0.3800 0.0000 C 0 0 0 0 0 0 -0.4400 0.8900 0.0000 N 0 0 0 0 0 0 -0.2300 1.8700 0.0000 C 0 0 0 0 0 0 0.7700 1.9800 0.0000 N 0 0 0 0 0 0 1.1800 1.0500 0.0000 N 0 0 0 0 0 0 -0.9000 2.6100 0.0000 C 0 0 0 0 0 0 -1.3000 0.3700 0.0000 C 0 0 0 0 0 0 -1.3000 -0.6300 0.0000 C 0 0 0 0 0 0 -0.4300 -1.1200 0.0000 N 0 0 0 0 0 0 0.4400 -0.6200 0.0000 C 0 0 0 0 0 0 1.3000 -1.1100 0.0000 N 0 0 0 0 0 0 2.1600 -0.6200 0.0000 C 0 0 0 0 0 0 3.0300 -1.1100 0.0000 C 0 0 0 0 0 0 3.0300 -2.1200 0.0000 N 0 0 0 0 0 0 2.1600 -2.6100 0.0000 C 0 0 0 0 0 0 1.3100 -2.1200 0.0000 C 0 0 0 0 0 0 -2.1700 -1.1200 0.0000 C 0 0 0 0 0 0 -3.0300 -0.6300 0.0000 C 0 0 0 0 0 0 -3.0300 0.3700 0.0000 C 0 0 0 0 0 0 -2.1700 0.8700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 10 1 0 2 3 1 0 2 7 1 0 3 4 2 0 3 6 1 0 4 5 1 0 7 8 1 0 7 20 2 0 8 9 1 0 8 17 2 0 9 10 2 0 10 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (9035) ST092252 > (9035) C14H16N6 > (9035) 268.321472167969 > (9035) > (9035) 113 > (9035) C > (9035) 11 > (9035) MyriaScreenII > (9035) http://myriascreen.com/ > (9035) c12n(c(C)nn2)c2ccccc2nc1N1CCNCC1 > (9035) 1-methyl-4-piperazinyl-10-hydro-1,2,4-triazolo[4,3-a]quinoxaline > (9035) 6 > (9035) 4 > (9035) 0 > (9035) -3.83041834831238 > (9035) 1.83358144760132 > (9035) 0 > (9035) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 -3.2600 -0.7800 0.0000 N 0 0 0 0 0 0 -3.2600 -1.7700 0.0000 C 0 0 0 0 0 0 -2.3900 -2.2700 0.0000 N 0 0 0 0 0 0 -1.5200 -1.7800 0.0000 C 0 0 0 0 0 0 -1.5300 -0.7800 0.0000 C 0 0 0 0 0 0 -2.3900 -0.2800 0.0000 C 0 0 0 0 0 0 -2.3900 0.7200 0.0000 O 0 0 0 0 0 0 -0.5800 -0.4700 0.0000 C 0 0 0 0 0 0 0.0100 -1.2900 0.0000 N 0 0 0 0 0 0 -0.5800 -2.0800 0.0000 C 0 0 0 0 0 0 1.0100 -1.3300 0.0000 C 0 0 0 0 0 0 1.4800 -2.2200 0.0000 C 0 0 0 0 0 0 2.4800 -2.2600 0.0000 C 0 0 0 0 0 0 3.0200 -1.4100 0.0000 C 0 0 0 0 0 0 2.5500 -0.5300 0.0000 C 0 0 0 0 0 0 1.5500 -0.4900 0.0000 C 0 0 0 0 0 0 3.2400 0.1900 0.0000 O 0 0 0 0 0 0 4.1300 -0.2400 0.0000 C 0 0 0 0 0 0 4.0100 -1.2300 0.0000 O 0 0 0 0 0 0 -0.2300 0.4600 0.0000 C 0 0 0 0 0 0 0.7600 0.6300 0.0000 C 0 0 0 0 0 0 1.1100 1.5600 0.0000 C 0 0 0 0 0 0 0.4700 2.3400 0.0000 C 0 0 0 0 0 0 -0.5200 2.1700 0.0000 C 0 0 0 0 0 0 -0.8600 1.2400 0.0000 C 0 0 0 0 0 0 0.8200 3.2700 0.0000 Cl 0 0 0 0 0 0 -2.3900 -3.2700 0.0000 C 0 0 0 0 0 0 -4.1300 -2.2900 0.0000 O 0 0 0 0 0 0 -4.1300 -0.2800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 29 1 0 2 3 1 0 2 28 2 0 3 4 1 0 3 27 1 0 4 5 1 0 4 10 2 0 5 6 1 0 5 8 2 0 6 7 2 0 8 9 1 0 8 20 1 0 9 10 1 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 19 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 M END > (9036) ST092257 > (9036) C21H16ClN3O4 > (9036) 409.828552246094 > (9036) > (9036) 113 > (9036) D > (9036) 11 > (9036) MyriaScreenII > (9036) http://myriascreen.com/ > (9036) n1(C)c(n(c2cn(c(c3ccc(cc3)Cl)c2c1=O)c1ccc2c(c1)OCO2)C)=O > (9036) 6-(2H-benzo[d]1,3-dioxolan-5-yl)-5-(4-chlorophenyl)-1,3-dimethyl-1,3-dihydropy rrolo[3,4-d]pyrimidine-2,4-dione > (9036) 7 > (9036) 4 > (9036) 0 > (9036) -4.69854927062988 > (9036) 2.88503170013428 > (9036) 4 > (9036) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.7000 -0.8100 0.0000 N 0 0 0 0 0 0 -2.7000 -1.8100 0.0000 C 0 0 0 0 0 0 -1.8400 -2.3000 0.0000 N 0 0 0 0 0 0 -0.9700 -1.8100 0.0000 C 0 0 0 0 0 0 -0.9700 -0.8100 0.0000 C 0 0 0 0 0 0 -1.8400 -0.3000 0.0000 C 0 0 0 0 0 0 -1.8500 0.7000 0.0000 O 0 0 0 0 0 0 -0.0200 -0.5000 0.0000 C 0 0 0 0 0 0 0.5700 -1.3100 0.0000 N 0 0 0 0 0 0 -0.0200 -2.1200 0.0000 C 0 0 0 0 0 0 1.5700 -1.3100 0.0000 C 0 0 0 0 0 0 2.0700 -2.1700 0.0000 C 0 0 0 0 0 0 3.0700 -2.1700 0.0000 C 0 0 0 0 0 0 3.5700 -3.0400 0.0000 O 0 0 0 0 0 0 0.2900 0.4500 0.0000 C 0 0 0 0 0 0 1.2700 0.6600 0.0000 C 0 0 0 0 0 0 1.5800 1.6100 0.0000 C 0 0 0 0 0 0 0.9100 2.3500 0.0000 C 0 0 0 0 0 0 -0.0800 2.1400 0.0000 C 0 0 0 0 0 0 -0.3800 1.1900 0.0000 C 0 0 0 0 0 0 1.2100 3.3000 0.0000 F 0 0 0 0 0 0 -1.8400 -3.3000 0.0000 C 0 0 0 0 0 0 -3.5700 -2.3000 0.0000 O 0 0 0 0 0 0 -3.5700 -0.3100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 1 0 2 3 1 0 2 23 2 0 3 4 1 0 3 22 1 0 4 5 1 0 4 10 2 0 5 6 1 0 5 8 2 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (9037) ST092258 > (9037) C17H18FN3O3 > (9037) 331.346740722656 > (9037) > (9037) 113 > (9037) E > (9037) 11 > (9037) MyriaScreenII > (9037) http://myriascreen.com/ > (9037) n1(C)c(n(C)c2cn(c(c3ccc(cc3)F)c2c1=O)CCCO)=O > (9037) 5-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-dimethyl-1,3-dihydropyrrolo[3,4-d]p yrimidine-2,4-dione > (9037) 6 > (9037) 4 > (9037) 4 > (9037) -3.85696792602539 > (9037) 1.32362413406372 > (9037) 3 > (9037) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.7100 0.2800 0.0000 C 0 0 0 0 0 0 -0.7800 -0.1800 0.0000 N 0 0 0 0 0 0 0.0300 0.3100 0.0000 C 0 0 0 0 0 0 0.8900 -0.1500 0.0000 C 0 0 0 0 0 0 1.0100 -1.1100 0.0000 C 0 0 0 0 0 0 1.9000 -1.5300 0.0000 C 0 0 0 0 0 0 2.0100 -2.5000 0.0000 F 0 0 0 0 0 0 2.6900 -1.0000 0.0000 C 0 0 0 0 0 0 2.6200 0.0000 0.0000 C 0 0 0 0 0 0 1.7200 0.4300 0.0000 C 0 0 0 0 0 0 0.0300 1.3200 0.0000 O 0 0 0 0 0 0 -0.7400 -1.2000 0.0000 C 0 0 0 0 0 0 -1.5800 -1.7200 0.0000 C 0 0 0 0 0 0 -2.4600 -1.2800 0.0000 C 0 0 0 0 0 0 -2.5200 -0.2800 0.0000 C 0 0 0 0 0 0 -1.7700 -1.1700 0.0000 C 0 0 0 0 0 0 -2.5800 0.6900 0.0000 C 0 0 0 0 0 0 -2.1900 1.5900 0.0000 F 0 0 0 0 0 0 -3.0100 -0.2400 0.0000 F 0 0 0 0 0 0 -3.4900 1.0800 0.0000 F 0 0 0 0 0 0 -1.0300 1.0000 0.0000 C 0 0 0 0 0 0 -1.7200 1.6900 0.0000 F 0 0 0 0 0 0 -0.7600 0.7500 0.0000 F 0 0 0 0 0 0 -0.3200 1.7200 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 17 1 0 1 21 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 10 2 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 12 16 1 0 13 14 2 0 14 15 1 0 15 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 21 22 1 0 21 23 1 0 21 24 1 0 M END > (9038) ST092261 > (9038) C15H10F7NO > (9038) 353.239349365234 > (9038) > (9038) 113 > (9038) F > (9038) 11 > (9038) MyriaScreenII > (9038) http://myriascreen.com/ > (9038) C1(N(C(c2cc(F)ccc2)=O)C2CC1C=C2)(C(F)(F)F)C(F)(F)F > (9038) 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl 3-fluorophenyl keto ne > (9038) 2 > (9038) 4 > (9038) 1 > (9038) -4.38850498199463 > (9038) 4.02254629135132 > (9038) 1 > (9038) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -3.9700 1.6800 0.0000 C 0 0 0 0 0 0 -3.0000 1.6800 0.0000 N 0 0 0 0 0 0 -2.5200 2.5200 0.0000 C 0 0 0 0 0 0 -1.5500 2.5200 0.0000 C 0 0 0 0 0 0 -1.0600 1.6800 0.0000 C 0 0 0 0 0 0 -0.0900 1.6800 0.0000 N 0 0 0 0 0 0 0.3900 0.8400 0.0000 C 0 0 0 0 0 0 1.3600 0.8400 0.0000 N 0 0 0 0 0 0 1.8500 0.0000 0.0000 C 0 0 0 0 0 0 2.8200 0.0000 0.0000 C 0 0 0 0 0 0 3.3000 -0.8400 0.0000 C 0 0 0 0 0 0 2.8200 -1.6800 0.0000 C 0 0 0 0 0 0 1.8500 -1.6800 0.0000 C 0 0 0 0 0 0 1.3600 -0.8400 0.0000 C 0 0 0 0 0 0 -0.0900 0.0000 0.0000 S 0 0 0 0 0 0 3.3000 -2.5200 0.0000 O 0 0 0 0 0 0 4.2700 -2.5200 0.0000 C 0 0 0 0 0 0 -1.5500 0.8400 0.0000 O 0 0 0 0 0 0 -2.7000 0.7600 0.0000 N 0 0 0 0 0 0 -3.4800 0.1900 0.0000 N 0 0 0 0 0 0 -4.2700 0.7600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 21 2 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 18 2 0 6 7 1 0 7 8 2 0 7 15 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 16 1 0 13 14 1 0 14 15 1 0 16 17 1 0 19 20 2 0 20 21 1 0 M END > (9039) ST092270 > (9039) C12H12N6O2S > (9039) 304.33251953125 > (9039) > (9039) 113 > (9039) G > (9039) 11 > (9039) MyriaScreenII > (9039) http://myriascreen.com/ > (9039) c1nnnn1CCC(=O)Nc1sc2cc(ccc2n1)OC > (9039) N-(6-methoxybenzothiazol-2-yl)-3-(1,2,3,4-tetraazolyl)propanamide > (9039) 8 > (9039) 4 > (9039) 4 > (9039) -3.61299300193787 > (9039) 1.17146587371826 > (9039) 2 > (9039) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 0 0 0 0 0 0999 V2000 -3.4500 0.9600 0.0000 C 0 0 0 0 0 0 -4.0100 0.0000 0.0000 C 0 0 0 0 0 0 -4.0100 -1.0100 0.0000 C 0 0 0 0 0 0 -4.5100 -0.1400 0.0000 C 0 0 0 0 0 0 -3.9700 0.8000 0.0000 C 0 0 0 0 0 0 -4.1400 1.6700 0.0000 C 0 0 0 0 0 0 -2.8000 0.5100 0.0000 C 0 0 0 0 0 0 -2.4900 -0.1400 0.0000 C 0 0 0 0 0 0 -2.6100 0.7800 0.0000 C 0 0 0 0 0 0 -3.0000 -1.0100 0.0000 C 0 0 0 0 0 0 -1.6200 -0.6400 0.0000 C 0 0 0 0 0 0 -1.6200 -1.6500 0.0000 C 0 0 0 0 0 0 -2.4900 -2.1500 0.0000 C 0 0 0 0 0 0 -0.7500 -0.1400 0.0000 N 0 0 0 0 0 0 -0.7500 0.8700 0.0000 C 0 0 0 0 0 0 0.1300 1.3800 0.0000 C 0 0 0 0 0 0 0.1300 2.3900 0.0000 C 0 0 0 0 0 0 1.0000 2.8900 0.0000 C 0 0 0 0 0 0 1.8700 2.3900 0.0000 C 0 0 0 0 0 0 1.8700 1.3800 0.0000 C 0 0 0 0 0 0 1.0000 0.8700 0.0000 C 0 0 0 0 0 0 2.7500 0.8700 0.0000 S 0 0 0 0 0 0 2.2400 0.0000 0.0000 O 0 0 0 0 0 0 3.2500 1.7500 0.0000 N 0 0 0 0 0 0 4.2600 1.7500 0.0000 C 0 0 0 0 0 0 5.1300 2.2500 0.0000 C 0 0 0 0 0 0 4.2600 2.7500 0.0000 C 0 0 0 0 0 0 3.6200 0.3700 0.0000 O 0 0 0 0 0 0 2.7500 2.8900 0.0000 Cl 0 0 0 0 0 0 -0.7500 2.8900 0.0000 Cl 0 0 0 0 0 0 -1.6200 1.3800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 1 0 2 3 1 0 3 4 1 0 3 10 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 15 16 1 0 15 31 2 0 16 17 1 0 16 21 2 0 17 18 2 0 17 30 1 0 18 19 1 0 19 20 2 0 19 29 1 0 20 21 1 0 20 22 1 0 22 23 2 0 22 24 1 0 22 28 2 0 24 25 1 0 25 26 1 0 25 27 1 0 26 27 1 0 M END > (9040) ST092271 > (9040) C23H30Cl2N2O3S > (9040) 485.474273681641 > (9040) > (9040) 113 > (9040) H > (9040) 11 > (9040) MyriaScreenII > (9040) http://myriascreen.com/ > (9040) C12CC3CC(C1)CC(C3)(C2)C(NC(=O)c1c(cc(c(c1)S(=O)(NC1CC1)=O)Cl)Cl)CC > (9040) N-(adamantanylpropyl){2,4-dichloro-5-[(cyclopropylamino)sulfonyl]phenyl}carbox amide > (9040) 5 > (9040) 3 > (9040) 5 > (9040) -6.2599983215332 > (9040) 7.60149383544922 > (9040) 3 > (9040) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 0.0000 -3.1500 0.0000 S 0 0 0 0 0 0 0.8400 -2.6700 0.0000 C 0 0 0 0 0 0 0.8400 -1.7000 0.0000 C 0 0 0 0 0 0 0.0000 -1.2100 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 1.7000 0.0000 C 0 0 0 0 0 0 -0.8400 1.2100 0.0000 C 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 3.1500 0.0000 O 0 0 0 0 0 0 1.6800 2.6700 0.0000 C 0 0 0 0 0 0 1.6800 1.7000 0.0000 O 0 0 0 0 0 0 1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 2.5200 -1.7000 0.0000 N 0 0 0 0 0 0 1.6800 -3.1500 0.0000 N 0 0 0 0 0 0 -1.6800 -3.1500 0.0000 N 0 0 0 0 0 0 -1.6800 -1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 -1.7000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 2 0 4 18 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 14 15 1 0 16 17 3 0 20 21 3 0 M END > (9041) R974382 > (9041) C14H10N4O2S > (9041) 298.325164794922 > (9041) > (9041) 114 > (9041) A > (9041) 2 > (9041) MyriaScreenII > (9041) http://myriascreen.com/ > (9041) C1(=C(SC(=C(C1c1cc2c(cc1)OCO2)C#N)N)N)C#N > (9041) 4-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2,6-diamino-4H-thiin-3,5-dicarbonitrile > (9041) 6 > (9041) 4 > (9041) 1 > (9041) -3.2563099861145 > (9041) 0.762525081634521 > (9041) 2 > (9041) 4 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 N 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 Br 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 -4.3300 -1.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 1 0 2 19 2 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 18 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (9042) R976903 > (9042) C12H12BrN5O > (9042) 322.164367675781 > (9042) > (9042) 114 > (9042) B > (9042) 2 > (9042) MyriaScreenII > (9042) http://myriascreen.com/ > (9042) c1c([nH]c(nc1C)NC(Nc1ccc(cc1)Br)=N)=O > (9042) 2-({[(4-bromophenyl)amino]iminomethyl}amino)-6-methyl-3-hydropyrimidin-4-one > (9042) 6 > (9042) 4 > (9042) 0 > (9042) -3.2629828453064 > (9042) 1.18948531150818 > (9042) 1 > (9042) 4 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 N 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 N 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 N 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 3.4600 -1.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 4.3300 0.5000 0.0000 Br 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 -4.3300 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 19 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 18 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 M END > (9043) R976911 > (9043) C13H14BrN5 > (9043) 320.191864013672 > (9043) > (9043) 114 > (9043) C > (9043) 2 > (9043) MyriaScreenII > (9043) http://myriascreen.com/ > (9043) c1c(nc(nc1C)NC(Nc1ccc(cc1)Br)=N)C > (9043) (4,6-dimethylpyrimidin-2-yl){[(4-bromophenyl)amino]iminomethyl}amine > (9043) 5 > (9043) 4 > (9043) 0 > (9043) -3.69100093841553 > (9043) 2.18830180168152 > (9043) 0 > (9043) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.7800 0.3700 0.0000 C 0 0 0 0 0 0 -4.7300 0.2000 0.0000 C 0 0 0 0 0 0 -5.0600 -0.7000 0.0000 C 0 0 0 0 0 0 -4.4400 -1.4400 0.0000 C 0 0 0 0 0 0 -3.4900 -1.2700 0.0000 C 0 0 0 0 0 0 -3.1600 -0.3700 0.0000 C 0 0 0 0 0 0 -3.2000 -2.9100 0.0000 C 0 0 0 0 0 0 -4.1500 -3.0800 0.0000 N 0 0 0 0 0 0 -4.7600 -2.3400 0.0000 N 0 0 0 0 0 0 -2.5800 -3.6500 0.0000 C 0 0 0 0 0 0 -1.6300 -3.4800 0.0000 N 0 0 0 0 0 0 -1.3000 -2.5800 0.0000 N 0 0 0 0 0 0 -2.9100 -4.5600 0.0000 O 0 0 0 0 0 0 -3.4500 1.2800 0.0000 C 0 0 0 0 0 0 -2.5000 1.4400 0.0000 C 0 0 0 0 0 0 -1.6700 1.9300 0.0000 C 0 0 0 0 0 0 -4.0700 2.0100 0.0000 C 0 0 0 0 0 0 -2.8300 0.5400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 14 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 10 13 2 0 11 12 1 0 14 15 1 0 14 17 1 0 14 18 1 0 15 16 1 0 M END > (9044) R978477 > (9044) C13H22N4O > (9044) 250.344039916992 > (9044) > (9044) 114 > (9044) D > (9044) 2 > (9044) MyriaScreenII > (9044) http://myriascreen.com/ > (9044) C1C(Cc2c(C1)[nH]nc2C(NN)=O)C(CC)(C)C > (9044) 5-(1,1-dimethylpropyl)-1H-4,5,6,7-tetrahydroindazole-3-carbohydrazide > (9044) 5 > (9044) 4 > (9044) 3 > (9044) -3.63527464866638 > (9044) 2.80084300041199 > (9044) 1 > (9044) 4 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2100 0.0000 N 0 0 0 0 0 0 0.0000 -1.7000 0.0000 N 0 0 0 0 0 0 0.8400 -1.2100 0.0000 C 0 0 0 0 0 0 0.8400 -0.2400 0.0000 C 0 0 0 0 0 0 1.6800 0.2400 0.0000 O 0 0 0 0 0 0 2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 3.3600 -1.7000 0.0000 C 0 0 0 0 0 0 4.2000 -1.2100 0.0000 C 0 0 0 0 0 0 4.2000 -0.2400 0.0000 C 0 0 0 0 0 0 3.3600 0.2400 0.0000 C 0 0 0 0 0 0 3.3600 1.2100 0.0000 F 0 0 0 0 0 0 -1.6800 0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 1.2100 0.0000 C 0 0 0 0 0 0 -2.5200 1.7000 0.0000 C 0 0 0 0 0 0 -3.3600 1.2100 0.0000 C 0 0 0 0 0 0 -3.3600 0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 -0.2400 0.0000 C 0 0 0 0 0 0 -4.2000 1.7000 0.0000 O 0 0 0 0 0 0 -0.8400 1.7000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 21 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (9045) R979880 > (9045) C15H11FN2O3 > (9045) 286.262420654297 > (9045) > (9045) 114 > (9045) E > (9045) 2 > (9045) MyriaScreenII > (9045) http://myriascreen.com/ > (9045) c1(n[nH]cc1Oc1ccccc1F)c1c(cc(cc1)O)O > (9045) 4-[4-(2-fluorophenoxy)pyrazol-3-yl]benzene-1,3-diol > (9045) 5 > (9045) 4 > (9045) 5 > (9045) -3.67266893386841 > (9045) 2.91550350189209 > (9045) 3 > (9045) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 O 0 0 0 0 0 0 1.3000 0.5000 0.0000 O 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.5000 0.0000 F 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (9046) R979945 > (9046) C15H9FO4 > (9046) 272.232452392578 > (9046) > (9046) 114 > (9046) F > (9046) 2 > (9046) MyriaScreenII > (9046) http://myriascreen.com/ > (9046) c12c(occ(c1=O)Oc1ccccc1F)cc(cc2)O > (9046) 3-(2-fluorophenoxy)-7-hydroxychromen-4-one > (9046) 4 > (9046) 4 > (9046) 3 > (9046) -3.57635974884033 > (9046) 2.07684707641602 > (9046) 4 > (9046) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 O 0 0 0 0 0 0 1.3000 0.5000 0.0000 O 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 4.7600 -1.5000 0.0000 Cl 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 O 0 0 0 0 0 0 -4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 M END > (9047) R979961 > (9047) C16H11ClO4 > (9047) 302.713653564453 > (9047) > (9047) 114 > (9047) G > (9047) 2 > (9047) MyriaScreenII > (9047) http://myriascreen.com/ > (9047) c12c(occ(c1=O)Oc1ccc(cc1)Cl)cc(cc2)OC > (9047) 3-(4-chlorophenoxy)-7-methoxychromen-4-one > (9047) 4 > (9047) 4 > (9047) 2 > (9047) -4.24082374572754 > (9047) 3.26602506637573 > (9047) 4 > (9047) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 O 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 O 0 0 0 0 0 0 1.3000 0.5000 0.0000 O 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5000 0.0000 C 0 0 0 0 0 0 4.7600 -1.5000 0.0000 F 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -3.9000 -1.5000 0.0000 O 0 0 0 0 0 0 -4.7600 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 20 21 1 0 M END > (9048) R980064 > (9048) C16H11FO4 > (9048) 286.259338378906 > (9048) > (9048) 114 > (9048) H > (9048) 2 > (9048) MyriaScreenII > (9048) http://myriascreen.com/ > (9048) c12c(occ(c1=O)Oc1ccc(cc1)F)cc(cc2)OC > (9048) 3-(4-fluorophenoxy)-7-methoxychromen-4-one > (9048) 4 > (9048) 4 > (9048) 2 > (9048) -4.02685022354126 > (9048) 2.7821741104126 > (9048) 4 > (9048) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.2600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -1.2100 0.0000 N 0 0 0 0 0 0 -0.4200 -1.7000 0.0000 N 0 0 0 0 0 0 0.4200 -1.2100 0.0000 C 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 1.2600 0.2400 0.0000 O 0 0 0 0 0 0 2.1000 -0.2400 0.0000 C 0 0 0 0 0 0 2.1000 -1.2100 0.0000 C 0 0 0 0 0 0 2.9400 -1.7000 0.0000 C 0 0 0 0 0 0 3.7800 -1.2100 0.0000 C 0 0 0 0 0 0 3.7800 -0.2400 0.0000 C 0 0 0 0 0 0 2.9400 0.2400 0.0000 C 0 0 0 0 0 0 4.6200 -1.7000 0.0000 Cl 0 0 0 0 0 0 -2.1000 0.2400 0.0000 C 0 0 0 0 0 0 -2.1000 1.2100 0.0000 C 0 0 0 0 0 0 -2.9400 1.7000 0.0000 C 0 0 0 0 0 0 -3.7800 1.2100 0.0000 C 0 0 0 0 0 0 -3.7800 0.2400 0.0000 C 0 0 0 0 0 0 -2.9400 -0.2400 0.0000 C 0 0 0 0 0 0 -4.6200 1.7000 0.0000 O 0 0 0 0 0 0 -1.2600 1.7000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 14 15 2 0 14 19 1 0 15 16 1 0 15 21 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (9049) R980080 > (9049) C15H11ClN2O3 > (9049) 302.716705322266 > (9049) > (9049) 114 > (9049) A > (9049) 3 > (9049) MyriaScreenII > (9049) http://myriascreen.com/ > (9049) c1(n[nH]cc1Oc1ccc(cc1)Cl)c1c(cc(cc1)O)O > (9049) 4-[4-(4-chlorophenoxy)pyrazol-3-yl]benzene-1,3-diol > (9049) 5 > (9049) 4 > (9049) 4 > (9049) -3.93497848510742 > (9049) 3.50836563110352 > (9049) 3 > (9049) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -0.3700 2.0000 0.0000 C 0 0 0 0 0 0 -0.3700 1.0000 0.0000 C 0 0 0 0 0 0 0.4900 0.5000 0.0000 N 0 0 0 0 0 0 1.3600 1.0000 0.0000 C 0 0 0 0 0 0 1.3600 2.0000 0.0000 C 0 0 0 0 0 0 0.4900 2.5000 0.0000 C 0 0 0 0 0 0 0.4900 -0.5000 0.0000 C 0 0 0 0 0 0 -0.3700 -1.0000 0.0000 N 0 0 0 0 0 0 -0.3700 -2.0000 0.0000 C 0 0 0 0 0 0 0.4900 -2.5000 0.0000 N 0 0 0 0 0 0 -1.2400 -2.5000 0.0000 N 0 0 0 0 0 0 1.3600 -1.0000 0.0000 N 0 0 0 0 0 0 -1.2400 0.5000 0.0000 C 0 0 0 0 0 0 -2.1100 1.0000 0.0000 C 0 0 0 0 0 0 -2.1100 2.0000 0.0000 C 0 0 0 0 0 0 -1.2400 2.5000 0.0000 C 0 0 0 0 0 0 2.1100 0.2100 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 1 0 7 12 2 0 8 9 1 0 9 10 2 0 9 11 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (9050) R980285 > (9050) C11H16ClN5 > (9050) 253.734436035156 > (9050) > (9050) 114 > (9050) B > (9050) 3 > (9050) MyriaScreenII > (9050) http://myriascreen.com/ > (9050) c12c(N(CCC1)C(NC(=N)N)=N)cccc2.Cl > (9050) amino(imino-1,2,3,4-tetrahydroquinolylmethyl)carboxamidine, chloride > (9050) 5 > (9050) 4 > (9050) 0 > (9050) -3.16126012802124 > (9050) 1.25130093097687 > (9050) 0 > (9050) 5 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 N 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 N 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 2.2500 0.0000 O 0 0 0 0 0 0 0.0000 -0.7500 0.0000 N 0 0 0 0 0 0 0.8700 -0.2500 0.0000 S 0 0 0 0 0 0 0.8700 0.7500 0.0000 O 0 0 0 0 0 0 0.8700 -1.2500 0.0000 O 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -2.2500 0.0000 C 0 0 0 0 0 0 3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -2.2500 0.0000 N 0 0 0 0 0 0 -3.4600 1.2500 0.0000 O 0 0 0 0 0 0 -4.3300 0.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 1 0 M END > (9051) R992933 > (9051) C11H12N4O4S > (9051) 296.306854248047 > (9051) > (9051) 114 > (9051) C > (9051) 3 > (9051) MyriaScreenII > (9051) http://myriascreen.com/ > (9051) c1(cnc(nc1O)NS(=O)(=O)c1ccc(cc1)N)OC > (9051) [(4-aminophenyl)sulfonyl](4-hydroxy-5-methoxypyrimidin-2-yl)amine > (9051) 8 > (9051) 4 > (9051) 2 > (9051) -2.71072745323181 > (9051) -0.59015303850174 > (9051) 4 > (9051) 4 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 N 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 N 0 0 0 0 0 0 1.3000 -0.5000 0.0000 S 0 0 0 0 0 0 1.3000 -1.5000 0.0000 O 0 0 0 0 0 0 1.3000 0.5000 0.0000 O 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 3.9000 0.0000 0.0000 C 0 0 0 0 0 0 3.9000 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 1.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 4.7600 1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 O 0 0 0 0 0 0 -3.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -4.7600 0.0000 0.0000 C 0 0 0 0 0 0 -4.7600 1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 1.5000 0.0000 C 0 0 0 0 0 0 -3.0300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 22 1 0 2 3 1 0 3 4 1 0 3 17 2 0 4 5 1 0 4 16 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (9052) R993913 > (9052) C16H24N2O3S > (9052) 324.444244384766 > (9052) > (9052) 114 > (9052) D > (9052) 3 > (9052) MyriaScreenII > (9052) http://myriascreen.com/ > (9052) C1(NC(C(NS(=O)(=O)c2ccc(cc2)C)C)=O)CCCCC1 > (9052) N-cyclohexyl-2-{[(4-methylphenyl)sulfonyl]amino}propanamide > (9052) 5 > (9052) 4 > (9052) 3 > (9052) -4.62497758865356 > (9052) 4.27465486526489 > (9052) 3 > (9052) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.3700 0.0000 0.0000 C 0 0 0 0 0 0 -3.3700 -0.9700 0.0000 C 0 0 0 0 0 0 -2.5300 -1.4600 0.0000 N 0 0 0 0 0 0 -1.6900 -0.9700 0.0000 C 0 0 0 0 0 0 -1.6900 0.0000 0.0000 N 0 0 0 0 0 0 -2.5300 0.4900 0.0000 C 0 0 0 0 0 0 -2.5300 1.4600 0.0000 O 0 0 0 0 0 0 -0.8400 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8400 0.4900 0.0000 N 0 0 0 0 0 0 1.6900 0.0000 0.0000 C 0 0 0 0 0 0 2.5300 0.4900 0.0000 C 0 0 0 0 0 0 3.3700 0.0000 0.0000 C 0 0 0 0 0 0 3.3700 -0.9700 0.0000 C 0 0 0 0 0 0 2.5300 -1.4600 0.0000 C 0 0 0 0 0 0 1.6900 -0.9700 0.0000 C 0 0 0 0 0 0 4.2200 -1.4600 0.0000 O 0 0 0 0 0 0 5.0600 -0.9700 0.0000 C 0 0 0 0 0 0 5.0600 0.0000 0.0000 O 0 0 0 0 0 0 0.0000 -0.9700 0.0000 O 0 0 0 0 0 0 -4.2200 -1.4600 0.0000 C 0 0 0 0 0 0 -5.0600 -0.9700 0.0000 C 0 0 0 0 0 0 -5.0600 0.0000 0.0000 C 0 0 0 0 0 0 -4.2200 0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 20 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 19 1 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 18 19 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (9053) R995576 > (9053) C17H13N3O4 > (9053) 323.308044433594 > (9053) > (9053) 114 > (9053) E > (9053) 3 > (9053) MyriaScreenII > (9053) http://myriascreen.com/ > (9053) c12c(ncn(c1=O)CC(Nc1cc3c(cc1)OCO3)=O)cccc2 > (9053) N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-(4-oxo(3-hydroquinazolin-3-yl))acetamid e > (9053) 7 > (9053) 4 > (9053) 2 > (9053) -3.45619368553162 > (9053) 0.397338390350342 > (9053) 4 > (9053) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -3.9000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -2.5000 0.0000 N 0 0 0 0 0 0 0.4300 -2.5000 0.0000 N 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 2.1700 -2.5000 0.0000 C 0 0 0 0 0 0 3.0300 -2.0000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 3.9000 -0.5000 0.0000 Cl 0 0 0 0 0 0 -1.3000 0.5000 0.0000 N 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 2.5000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 19 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 M END > (9054) R999660 > (9054) C20H18Cl2N4 > (9054) 385.295288085938 > (9054) > (9054) 114 > (9054) F > (9054) 3 > (9054) MyriaScreenII > (9054) http://myriascreen.com/ > (9054) C1CCc2c(C1)c(nc(n2)Nc1ccc(cc1)Cl)Nc1ccc(cc1)Cl > (9054) (4-chlorophenyl){2-[(4-chlorophenyl)amino](5,6,7,8-tetrahydroquinazolin-4-yl)} amine > (9054) 4 > (9054) 4 > (9054) 0 > (9054) -5.02328014373779 > (9054) 4.69288396835327 > (9054) 0 > (9054) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -4.2100 -1.7000 0.0000 O 0 0 0 0 0 0 -5.0500 -1.2200 0.0000 C 0 0 0 0 0 0 -5.0500 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3700 -0.2400 0.0000 C 0 0 0 0 0 0 -3.3800 -1.2200 0.0000 N 0 0 0 0 0 0 -2.5300 0.2400 0.0000 N 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 -1.2200 0.0000 O 0 0 0 0 0 0 -0.8400 0.2400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 O 0 0 0 0 0 0 0.8400 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 2.5300 0.2400 0.0000 C 0 0 0 0 0 0 2.5300 1.2200 0.0000 C 0 0 0 0 0 0 1.6800 1.7000 0.0000 C 0 0 0 0 0 0 0.8400 1.2200 0.0000 C 0 0 0 0 0 0 3.3700 1.7000 0.0000 C 0 0 0 0 0 0 4.2100 1.2200 0.0000 C 0 0 0 0 0 0 4.2100 0.2400 0.0000 C 0 0 0 0 0 0 5.0500 -0.2400 0.0000 C 0 0 0 0 0 0 5.9000 0.2400 0.0000 C 0 0 0 0 0 0 5.9000 1.2200 0.0000 C 0 0 0 0 0 0 5.0500 1.7000 0.0000 C 0 0 0 0 0 0 -5.9000 -1.7000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 24 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (9055) R999741 > (9055) C19H18N2O3 > (9055) 322.363586425781 > (9055) > (9055) 114 > (9055) G > (9055) 3 > (9055) MyriaScreenII > (9055) http://myriascreen.com/ > (9055) o1c(cc(n1)NC(=O)COc1ccc(cc1)Cc1ccccc1)C > (9055) N-(5-methylisoxazol-3-yl)-2-[4-benzylphenoxy]acetamide > (9055) 5 > (9055) 4 > (9055) 2 > (9055) -4.62943935394287 > (9055) 4.02251577377319 > (9055) 3 > (9055) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.5200 1.7000 0.0000 C 0 0 0 0 0 0 -2.5200 0.7300 0.0000 C 0 0 0 0 0 0 -1.6800 0.2400 0.0000 N 0 0 0 0 0 0 -0.8400 0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 1.7000 0.0000 N 0 0 0 0 0 0 0.0000 0.2400 0.0000 N 0 0 0 0 0 0 0.8400 0.7300 0.0000 C 0 0 0 0 0 0 0.8400 1.7000 0.0000 O 0 0 0 0 0 0 1.6800 0.2400 0.0000 C 0 0 0 0 0 0 1.6800 -0.7300 0.0000 C 0 0 0 0 0 0 2.5200 -1.2100 0.0000 C 0 0 0 0 0 0 3.3600 -0.7300 0.0000 C 0 0 0 0 0 0 3.3600 0.2400 0.0000 C 0 0 0 0 0 0 2.5200 0.7300 0.0000 C 0 0 0 0 0 0 2.5200 1.7000 0.0000 O 0 0 0 0 0 0 4.2000 0.7300 0.0000 Cl 0 0 0 0 0 0 2.5200 -2.1800 0.0000 Cl 0 0 0 0 0 0 -3.3600 0.2400 0.0000 C 0 0 0 0 0 0 -4.2000 0.7300 0.0000 C 0 0 0 0 0 0 -4.2000 1.7000 0.0000 C 0 0 0 0 0 0 -3.3600 2.1800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 17 1 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (9056) R999849 > (9056) C14H9Cl2N3O2 > (9056) 322.149871826172 > (9056) > (9056) 114 > (9056) H > (9056) 3 > (9056) MyriaScreenII > (9056) http://myriascreen.com/ > (9056) c12c([nH]c(n2)NC(=O)c2cc(cc(c2O)Cl)Cl)cccc1 > (9056) N-benzimidazol-2-yl(3,5-dichloro-2-hydroxyphenyl)carboxamide > (9056) 5 > (9056) 4 > (9056) 2 > (9056) -3.89829516410828 > (9056) 2.80383276939392 > (9056) 2 > (9056) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 19 0 0 0 0 0 0 0 0999 V2000 -0.9000 -0.7700 0.0000 N 0 0 0 0 0 0 0.0100 -0.4600 0.0000 N 0 0 0 0 0 0 0.0100 0.4600 0.0000 N 0 0 0 0 0 0 0.9000 0.9200 0.0000 N 0 0 0 0 0 0 1.6900 0.4600 0.0000 C 0 0 0 0 0 0 1.6900 -0.4600 0.0000 C 0 0 0 0 0 0 2.4800 -0.9200 0.0000 C 0 0 0 0 0 0 3.2700 -0.4600 0.0000 C 0 0 0 0 0 0 3.2700 0.4500 0.0000 C 0 0 0 0 0 0 2.4800 0.9100 0.0000 C 0 0 0 0 0 0 -1.6900 0.4600 0.0000 C 0 0 0 0 0 0 -1.6900 -0.4600 0.0000 C 0 0 0 0 0 0 -2.4800 -0.9200 0.0000 C 0 0 0 0 0 0 -3.2700 -0.4600 0.0000 C 0 0 0 0 0 0 -3.2700 0.4500 0.0000 C 0 0 0 0 0 0 -2.4800 0.9100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 3 1 0 2 6 1 0 3 4 2 0 3 11 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M CHG 2 1 -1 3 1 M END > (9057) S10376 > (9057) C12H8N4 > (9057) 208.222473144531 > (9057) > (9057) 114 > (9057) A > (9057) 4 > (9057) MyriaScreenII > (9057) http://myriascreen.com/ > (9057) [n-]1n2[n+](nc3c2cccc3)c2c1cccc2 > (9057) 5,6-dihydrobenzotriazolo[2,1-a]benzotriazole > (9057) 4 > (9057) 4 > (9057) 0 > (9057) -3.97908115386963 > (9057) 5.01631116867065 > (9057) 0 > (9057) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -2.1400 -1.1300 0.0000 N 0 0 0 0 0 0 -3.0400 -0.6200 0.0000 C 0 0 0 0 0 0 -3.0400 0.4000 0.0000 C 0 0 0 0 0 0 -2.1400 0.9100 0.0000 C 0 0 0 0 0 0 -1.2500 0.4000 0.0000 N 0 0 0 0 0 0 -1.2500 -0.6200 0.0000 C 0 0 0 0 0 0 -0.5600 -1.0100 0.0000 S 0 0 0 0 0 0 0.5600 -0.9800 0.0000 S 0 0 0 0 0 0 1.3900 -0.4000 0.0000 C 0 0 0 0 0 0 1.3900 0.6200 0.0000 N 0 0 0 0 0 0 2.2800 1.1300 0.0000 C 0 0 0 0 0 0 3.1600 0.6100 0.0000 C 0 0 0 0 0 0 3.1600 -0.4000 0.0000 C 0 0 0 0 0 0 2.2800 -0.9200 0.0000 N 0 0 0 0 0 0 3.7900 0.9900 0.0000 O 0 0 0 0 0 0 4.6800 0.4800 0.0000 C 0 0 0 0 0 0 5.5600 1.0000 0.0000 C 0 0 0 0 0 0 6.4500 0.4900 0.0000 O 0 0 0 0 0 0 7.3400 1.0100 0.0000 C 0 0 0 0 0 0 -3.7900 0.8400 0.0000 O 0 0 0 0 0 0 -4.6800 0.3300 0.0000 C 0 0 0 0 0 0 -5.5700 0.8500 0.0000 C 0 0 0 0 0 0 -6.4500 0.3400 0.0000 O 0 0 0 0 0 0 -7.3400 0.8500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 20 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (9058) S10538 > (9058) C14H18N4O4S2 > (9058) 370.453491210938 > (9058) > (9058) 114 > (9058) B > (9058) 4 > (9058) MyriaScreenII > (9058) http://myriascreen.com/ > (9058) n1cc(cnc1SSc1ncc(cn1)OCCOC)OCCOC > (9058) di5-(2-methoxyethoxy)pyrimidin-2-yl disulfide > (9058) 8 > (9058) 4 > (9058) 7 > (9058) -3.33940815925598 > (9058) -0.897691190242767 > (9058) 4 > (9058) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -2.2900 1.0400 0.0000 C 0 0 0 0 0 0 -2.2900 1.9700 0.0000 O 0 0 0 0 0 0 -3.0300 0.3100 0.0000 C 0 0 0 0 0 0 -1.1900 1.0400 0.0000 N 0 0 0 0 0 0 -1.1900 0.1100 0.0000 C 0 0 0 0 0 0 -2.0900 -0.4200 0.0000 C 0 0 0 0 0 0 -2.0900 -1.4500 0.0000 C 0 0 0 0 0 0 -2.9900 -1.9700 0.0000 C 0 0 0 0 0 0 -0.2600 1.5800 0.0000 C 0 0 0 0 0 0 0.5800 0.7400 0.0000 C 0 0 0 0 0 0 0.5800 -0.2900 0.0000 C 0 0 0 0 0 0 1.4700 -0.8000 0.0000 N 0 0 0 0 0 0 2.3600 -0.2900 0.0000 C 0 0 0 0 0 0 2.3600 0.7400 0.0000 N 0 0 0 0 0 0 1.4700 1.2500 0.0000 C 0 0 0 0 0 0 1.4700 1.9300 0.0000 N 0 0 0 0 0 0 3.0300 -0.6800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 1 0 M END > (9059) S10708 > (9059) C12H20N4O > (9059) 236.317153930664 > (9059) > (9059) 114 > (9059) C > (9059) 4 > (9059) MyriaScreenII > (9059) http://myriascreen.com/ > (9059) C(=O)(C)N(CCCC)Cc1c(nc(nc1)C)N > (9059) N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-butylacetamide > (9059) 5 > (9059) 4 > (9059) 5 > (9059) -3.25372123718262 > (9059) 0.635492444038391 > (9059) 1 > (9059) 2 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 -1.0000 0.2100 0.0000 N 0 0 0 0 0 0 -1.0000 -0.9000 0.0000 C 0 0 0 0 0 0 -0.0400 -1.4600 0.0000 N 0 0 0 0 0 0 0.9300 -0.9000 0.0000 C 0 0 0 0 0 0 0.9300 0.2100 0.0000 C 0 0 0 0 0 0 -0.0400 0.7700 0.0000 C 0 0 0 0 0 0 -0.0400 1.4600 0.0000 C 0 0 0 0 0 0 1.7100 0.6600 0.0000 O 0 0 0 0 0 0 1.7100 -1.3500 0.0000 C 0 0 0 0 0 0 -1.7100 -1.3200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 8 1 0 6 7 1 0 M END > (9060) S108448 > (9060) C6H8N2O2 > (9060) 140.141799926758 > (9060) > (9060) 114 > (9060) D > (9060) 4 > (9060) MyriaScreenII > (9060) http://myriascreen.com/ > (9060) n1c(c(c(nc1O)C)O)C > (9060) 4,6-dimethylpyrimidine-2,5-diol > (9060) 4 > (9060) 4 > (9060) 2 > (9060) -2.03540015220642 > (9060) -0.889173805713654 > (9060) 2 > (9060) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 1 0 0 0 0 0999 V2000 -1.7400 0.0500 0.0000 N 0 0 0 0 0 0 -1.7400 -1.0100 0.0000 C 0 0 2 0 0 0 -0.8700 -0.5100 0.0000 C 0 0 0 0 0 0 -0.0100 -1.0200 0.0000 C 0 0 0 0 0 0 0.8700 -0.5200 0.0000 C 0 0 0 0 0 0 0.8700 0.4800 0.0000 C 0 0 0 0 0 0 -0.0100 0.9800 0.0000 C 0 0 0 0 0 0 -0.8700 0.4900 0.0000 C 0 0 0 0 0 0 -1.7400 0.9800 0.0000 C 0 0 1 0 0 0 -2.6000 0.4900 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 -3.4300 -1.4700 0.0000 C 0 0 0 0 0 0 -3.4400 1.4600 0.0000 C 0 0 0 0 0 0 -1.7400 1.6300 0.0000 C 0 0 0 0 0 0 -0.0100 1.6300 0.0000 C 0 0 0 0 0 0 1.7400 0.9800 0.0000 C 0 0 1 0 0 0 1.7400 0.0200 0.0000 N 0 0 0 0 0 0 1.7400 -1.0200 0.0000 C 0 0 2 0 0 0 2.6000 -0.5200 0.0000 C 0 0 0 0 0 0 2.6000 0.4700 0.0000 C 0 0 0 0 0 0 3.2900 0.8700 0.0000 C 0 0 0 0 0 0 3.2800 -0.9200 0.0000 C 0 0 0 0 0 0 1.7400 -1.6300 0.0000 C 0 0 0 0 0 0 3.7800 0.0200 0.0000 C 0 0 0 0 0 0 1.7400 1.6300 0.0000 C 0 0 0 0 0 0 -0.0100 -1.6300 0.0000 C 0 0 0 0 0 0 -1.7400 -1.6200 0.0000 C 0 0 0 0 0 0 -3.7800 0.0500 0.0000 C 0 0 0 0 0 0 2 1 1 0 9 1 1 0 1 28 1 0 2 3 1 0 2 11 1 0 2 27 1 1 3 4 2 0 3 8 1 0 4 5 1 0 4 26 1 0 5 6 2 0 18 5 1 0 6 7 1 0 16 6 1 0 7 8 2 0 7 15 1 0 9 8 1 0 9 10 1 0 9 14 1 1 10 11 2 0 10 13 1 0 11 12 1 0 16 17 1 0 16 20 1 0 16 25 1 1 18 17 1 0 17 24 1 0 18 19 1 0 18 23 1 1 19 20 2 0 19 22 1 0 20 21 1 0 M END > (9061) S112003 > (9061) C26H36N2 > (9061) 376.585327148438 > (9061) > (9061) 114 > (9061) E > (9061) 4 > (9061) MyriaScreenII > (9061) http://myriascreen.com/ > (9061) N1([C@@]2(c3c(c4c(c(c3[C@]1(C(=C2C)C)C)C)[C@]1(N([C@@]4(C(=C1C)C)C)C)C)C)C)C > (9061) (1S,8S,5R,12R)-1,3,5,6,7,8,10,12,13,14,15,16-dodecamethyl-15,16-diazapentacycl o[10.2.1.1<5,8>.0<2,11>.0<4,9>]hexadeca-2(11),3,6,9,13-pentaene > (9061) 2 > (9061) 3 > (9061) 0 > (9061) -6.60967588424683 > (9061) 8.77179527282715 > (9061) 0 > (9061) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 2.0100 -0.1100 0.0000 N 0 0 0 0 0 0 2.0100 0.8600 0.0000 C 0 0 0 0 0 0 1.1700 1.3500 0.0000 C 0 0 0 0 0 0 0.3100 0.8600 0.0000 C 0 0 0 0 0 0 -0.5400 1.3500 0.0000 C 0 0 0 0 0 0 -1.3800 0.8600 0.0000 C 0 0 0 0 0 0 -1.3800 -0.1100 0.0000 C 0 0 0 0 0 0 -0.5400 -0.6100 0.0000 C 0 0 0 0 0 0 0.3100 -0.1100 0.0000 C 0 0 0 0 0 0 1.1700 -0.6100 0.0000 C 0 0 0 0 0 0 1.1700 -1.3500 0.0000 C 0 0 0 0 0 0 3.0300 -1.3500 0.0000 C 0 0 0 0 0 0 3.0300 -0.7000 0.0000 C 0 0 0 0 0 0 -2.1400 -0.5900 0.0000 O 0 0 0 0 0 0 -2.9900 -0.1000 0.0000 C 0 0 0 0 0 0 -2.1800 1.3200 0.0000 O 0 0 0 0 0 0 -2.1800 2.3000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 13 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 6 16 1 0 7 8 2 0 7 14 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 14 15 1 0 16 17 1 0 M END > (9062) S114111 > (9062) C14H17NO2 > (9062) 231.294525146484 > (9062) > (9062) 114 > (9062) F > (9062) 4 > (9062) MyriaScreenII > (9062) http://myriascreen.com/ > (9062) N12C(c3c(cc(c(c3)OC)OC)CC1)=CCC2 > (9062) 2,3-dimethoxy-5,6,7-trihydro-2-pyrrolino[2,1-a]isoquinoline > (9062) 3 > (9062) 4 > (9062) 2 > (9062) -4.01288557052612 > (9062) 3.13905620574951 > (9062) 2 > (9062) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.5600 -1.4000 0.0000 O 0 0 0 0 0 0 -0.0300 -0.5300 0.0000 S 0 0 0 0 0 0 0.5600 -1.3600 0.0000 O 0 0 0 0 0 0 -0.8900 -0.0300 0.0000 C 0 0 0 0 0 0 -0.8900 0.9200 0.0000 C 0 0 0 0 0 0 0.8500 0.9200 0.0000 C 0 0 0 0 0 0 0.8500 -0.0300 0.0000 C 0 0 0 0 0 0 1.5100 -0.5100 0.0000 C 0 0 0 0 0 0 2.3200 -0.2600 0.0000 O 0 0 0 0 0 0 1.8200 -1.5100 0.0000 O 0 0 0 0 0 0 1.5600 0.4000 0.0000 C 0 0 0 0 0 0 -1.7200 1.4000 0.0000 C 0 0 0 0 0 0 -2.5500 0.9200 0.0000 C 0 0 0 0 0 0 -2.5500 -0.0300 0.0000 C 0 0 0 0 0 0 -1.7200 -0.5100 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 2 0 2 4 1 0 2 7 1 0 4 5 2 0 4 15 1 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 10 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (9063) S117447 > (9063) C10H10O4S > (9063) 226.253005981445 > (9063) > (9063) 114 > (9063) G > (9063) 4 > (9063) MyriaScreenII > (9063) http://myriascreen.com/ > (9063) O=S1(=O)c2c(CC1(C(=O)O)C)cccc2 > (9063) 2-methyl-1,1-dioxo-2,3-dihydrobenzo[b]thiophene-2-carboxylic acid > (9063) 4 > (9063) 4 > (9063) 2 > (9063) -3.14543652534485 > (9063) 1.3197785615921 > (9063) 4 > (9063) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 -1.1700 -1.3100 0.0000 O 0 0 0 0 0 0 -0.1500 -0.7200 0.0000 C 0 0 0 0 0 0 0.6400 -1.1800 0.0000 N 0 0 0 0 0 0 1.4400 -0.7200 0.0000 C 0 0 0 0 0 0 1.4400 0.1900 0.0000 N 0 0 0 0 0 0 0.6400 0.6500 0.0000 C 0 0 0 0 0 0 -0.1500 0.1900 0.0000 C 0 0 0 0 0 0 -2.0700 0.1900 0.0000 C 0 0 0 0 0 0 -2.0700 -0.7900 0.0000 C 0 0 0 0 0 0 0.6400 1.3100 0.0000 O 0 0 0 0 0 0 2.0700 -1.0800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 1 0 M END > (9064) S125326 > (9064) C6H7N3O2 > (9064) 153.140594482422 > (9064) > (9064) 114 > (9064) H > (9064) 4 > (9064) MyriaScreenII > (9064) http://myriascreen.com/ > (9064) O1CCc2c(nc(nc12)N)O > (9064) 2-amino-5,6-dihydrofurano[2,3-d]pyrimidin-4-ol > (9064) 5 > (9064) 4 > (9064) 1 > (9064) -2.43366026878357 > (9064) 0.164533734321594 > (9064) 2 > (9064) 3 $$$$ 12131116032D http://www.chemnavigator.com 14 17 0 0 0 0 0 0 0 0999 V2000 0.8500 -0.7400 0.0000 O 0 0 0 0 0 0 0.0500 -0.2800 0.0000 C 0 0 0 0 0 0 -0.7600 -0.5300 0.0000 C 0 0 0 0 0 0 -2.0300 -0.1100 0.0000 C 0 0 0 0 0 0 -2.4500 -0.8400 0.0000 C 0 0 0 0 0 0 -1.6900 -0.6200 0.0000 C 0 0 0 0 0 0 -0.3800 -1.0200 0.0000 C 0 0 0 0 0 0 -1.6900 0.5900 0.0000 C 0 0 0 0 0 0 -0.9400 1.0200 0.0000 C 0 0 0 0 0 0 -2.0300 0.6200 0.0000 C 0 0 0 0 0 0 0.0500 0.4500 0.0000 C 0 0 0 0 0 0 1.6600 0.4500 0.0000 N 0 0 0 0 0 0 1.6600 -0.2800 0.0000 C 0 0 0 0 0 0 2.4500 -0.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 1 0 2 7 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 M END > (9065) S126012 > (9065) C11H15NO2 > (9065) 193.245635986328 > (9065) > (9065) 114 > (9065) A > (9065) 5 > (9065) MyriaScreenII > (9065) http://myriascreen.com/ > (9065) O1C23CC4CC(C2)CC(C4)C3NC1=O > (9065) 4-oxa-6-azatetracyclo[6.3.1.1<3,10>.0<3,7>]tridecan-5-one > (9065) 3 > (9065) 4 > (9065) 0 > (9065) -3.66830778121948 > (9065) 3.12022757530212 > (9065) 2 > (9065) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -0.9200 -1.8400 0.0000 C 0 0 0 0 0 0 -0.9200 -0.8200 0.0000 C 0 0 0 0 0 0 -0.0300 -0.3100 0.0000 C 0 0 0 0 0 0 0.8500 -0.8200 0.0000 C 0 0 0 0 0 0 0.8500 -1.8400 0.0000 C 0 0 0 0 0 0 -0.0300 -2.3500 0.0000 C 0 0 0 0 0 0 1.7300 -0.3100 0.0000 C 0 0 0 0 0 0 1.7300 0.7100 0.0000 C 0 0 0 0 0 0 0.8500 1.2100 0.0000 C 0 0 0 0 0 0 -0.0300 0.7100 0.0000 C 0 0 0 0 0 0 2.6200 1.2100 0.0000 C 0 0 0 0 0 0 3.5000 0.7100 0.0000 C 0 0 0 0 0 0 3.5000 -0.3100 0.0000 C 0 0 0 0 0 0 2.6200 -0.8200 0.0000 C 0 0 0 0 0 0 2.6200 1.8400 0.0000 O 0 0 0 0 0 0 1.7400 2.3500 0.0000 C 0 0 0 0 0 0 -1.8000 -0.3100 0.0000 C 0 0 0 0 0 0 -2.6800 -0.8200 0.0000 C 0 0 0 0 0 0 -2.6800 -1.8300 0.0000 C 0 0 0 0 0 0 -1.8000 -2.3500 0.0000 C 0 0 0 0 0 0 -3.4900 -1.3500 0.0000 O 0 0 0 0 0 0 -0.9200 0.2000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 20 1 0 2 3 1 0 2 17 1 0 2 22 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 15 16 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 M END > (9066) S13219 > (9066) C20H26O2 > (9066) 298.425231933594 > (9066) > (9066) 114 > (9066) B > (9066) 5 > (9066) MyriaScreenII > (9066) http://myriascreen.com/ > (9066) C=12C3(C(CCC1c1c(CC2)c(ccc1)OC)CC(CC3)O)C > (9066) (4aS)-7-methoxy-4a-methyl-1,2,3,4,5,6,11,12,12a,4a-decahydrochrysen-2-ol > (9066) 2 > (9066) 3 > (9066) 2 > (9066) -5.35801410675049 > (9066) 6.54587888717651 > (9066) 2 > (9066) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.8900 3.3100 0.0000 O 0 0 0 0 0 0 0.8900 2.2800 0.0000 C 0 0 0 0 0 0 0.0000 1.7700 0.0000 C 0 0 0 0 0 0 -0.8900 2.2800 0.0000 C 0 0 0 0 0 0 -1.7800 1.7700 0.0000 C 0 0 0 0 0 0 -1.7800 0.7400 0.0000 C 0 0 0 0 0 0 -0.8900 0.2300 0.0000 C 0 0 0 0 0 0 0.0000 0.7400 0.0000 C 0 0 0 0 0 0 0.8900 0.2300 0.0000 C 0 0 0 0 0 0 1.7800 0.7400 0.0000 C 0 0 0 0 0 0 1.7800 1.7700 0.0000 C 0 0 0 0 0 0 -1.7800 -0.2900 0.0000 O 0 0 0 0 0 0 -0.8900 -0.6700 0.0000 C 0 0 0 0 0 0 0.0900 -0.6700 0.0000 C 0 0 0 0 0 0 0.0900 -1.2500 0.0000 C 0 0 0 0 0 0 0.9800 -1.7700 0.0000 C 0 0 0 0 0 0 0.9800 -2.8000 0.0000 C 0 0 0 0 0 0 0.0900 -3.3100 0.0000 C 0 0 0 0 0 0 -0.8000 -2.8000 0.0000 C 0 0 0 0 0 0 -0.8000 -1.7700 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 11 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 7 13 1 0 8 9 1 0 9 10 1 0 10 11 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (9067) S13243 > (9067) C18H24O2 > (9067) 272.387359619141 > (9067) > (9067) 114 > (9067) C > (9067) 5 > (9067) MyriaScreenII > (9067) http://myriascreen.com/ > (9067) O=C1C2CCCC(C2CCC1)(O)CCc1ccccc1 > (9067) 7-hydroxy-7-(2-phenylethyl)bicyclo[4.4.0]decan-2-one > (9067) 2 > (9067) 4 > (9067) 3 > (9067) -4.60075664520264 > (9067) 4.45861005783081 > (9067) 2 > (9067) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -6.5300 0.6600 0.0000 F 0 0 0 0 0 0 -5.8100 0.2300 0.0000 C 0 0 0 0 0 0 -5.8100 -0.7200 0.0000 C 0 0 0 0 0 0 -4.9700 -1.2100 0.0000 C 0 0 0 0 0 0 -4.1400 -0.7200 0.0000 C 0 0 0 0 0 0 -3.2400 -1.2400 0.0000 N 0 0 0 0 0 0 -2.1900 -0.8200 0.0000 C 0 0 0 0 0 0 -2.1900 0.2300 0.0000 C 0 0 0 0 0 0 -4.1400 0.2300 0.0000 C 0 0 0 0 0 0 -4.9700 0.7200 0.0000 C 0 0 0 0 0 0 -1.3600 0.6300 0.0000 C 0 0 0 0 0 0 -0.5300 0.1400 0.0000 N 0 0 0 0 0 0 -0.5300 -0.8200 0.0000 C 0 0 0 0 0 0 -1.3600 -1.3000 0.0000 C 0 0 0 0 0 0 0.2200 0.5700 0.0000 C 0 0 0 0 0 0 1.0600 0.0900 0.0000 C 0 0 0 0 0 0 1.8900 0.5800 0.0000 C 0 0 0 0 0 0 2.8100 0.1100 0.0000 C 0 0 0 0 0 0 2.8100 -0.8600 0.0000 O 0 0 0 0 0 0 3.7600 0.5700 0.0000 C 0 0 0 0 0 0 4.2400 -0.2500 0.0000 C 0 0 0 0 0 0 5.2000 -0.2600 0.0000 C 0 0 0 0 0 0 5.6800 0.5700 0.0000 C 0 0 0 0 0 0 6.5300 0.5700 0.0000 F 0 0 0 0 0 0 5.2000 1.4100 0.0000 C 0 0 0 0 0 0 4.2400 1.4100 0.0000 C 0 0 0 0 0 0 1.5200 -1.4100 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 9 2 0 6 7 1 0 7 8 2 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 20 26 2 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 M END > (9068) S13553 > (9068) C21H21ClF2N2O > (9068) 390.860137939453 > (9068) > (9068) 114 > (9068) D > (9068) 5 > (9068) MyriaScreenII > (9068) http://myriascreen.com/ > (9068) Fc1ccc2[nH]c3c(c2c1)CN(CC3)CCCC(=O)c1ccc(F)cc1.Cl > (9068) 4-(8-fluoro(1,2,3,4-tetrahydropyridino[4,3-b]indol-2-yl))-1-(4-fluorophenyl)bu tan-1-one, chloride > (9068) 3 > (9068) 4 > (9068) 4 > (9068) -5.47356605529785 > (9068) 5.70051908493042 > (9068) 1 > (9068) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 22 0 0 0 0 0 0 0 0999 V2000 0.3400 -1.4000 0.0000 C 0 0 0 0 0 0 1.0100 -1.4000 0.0000 O 0 0 0 0 0 0 -0.0400 -1.0200 0.0000 C 0 0 0 0 0 0 -0.0400 0.3000 0.0000 C 0 0 0 0 0 0 -1.6600 0.3000 0.0000 C 0 0 0 0 0 0 -2.0700 0.9000 0.0000 C 0 0 0 0 0 0 -1.6600 1.4800 0.0000 C 0 0 0 0 0 0 -1.2200 0.8800 0.0000 C 0 0 0 0 0 0 -1.2200 -0.4500 0.0000 C 0 0 0 0 0 0 0.3700 -0.4500 0.0000 C 0 0 0 0 0 0 0.3700 0.8800 0.0000 C 0 0 0 0 0 0 0.7500 1.2700 0.0000 C 0 0 0 0 0 0 1.4300 1.2700 0.0000 O 0 0 0 0 0 0 0.7500 2.0600 0.0000 O 0 0 0 0 0 0 -0.0600 2.5800 0.0000 C 0 0 0 0 0 0 -1.6600 -1.0200 0.0000 C 0 0 0 0 0 0 0.3300 -2.2200 0.0000 O 0 0 0 0 0 0 1.1000 -2.7900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 17 1 0 3 4 1 0 3 10 1 0 3 16 1 0 4 5 1 0 4 11 1 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 11 1 0 9 10 1 0 9 16 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 17 18 1 0 M END > (9069) S139092 > (9069) C14H16O4 > (9069) 248.27864074707 > (9069) > (9069) 114 > (9069) E > (9069) 5 > (9069) MyriaScreenII > (9069) http://myriascreen.com/ > (9069) C(=O)(C12C3C4CCC5C(C2C35C(=O)OC)C14)OC > (9069) methyl 2-(methoxycarbonyl)pentacyclo[4.4.0.0<2,5>.0<3,8>.0<4,7>]decane-4-carbo xylate > (9069) 4 > (9069) 4 > (9069) 4 > (9069) -3.94188141822815 > (9069) 3.09912896156311 > (9069) 4 > (9069) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -1.2100 1.4100 0.0000 C 0 0 0 0 0 0 -1.1100 0.1800 0.0000 C 0 0 0 0 0 0 -2.4000 -0.2200 0.0000 C 0 0 0 0 0 0 -2.9800 -0.9000 0.0000 C 0 0 0 0 0 0 -3.0800 -0.0300 0.0000 C 0 0 0 0 0 0 -1.8600 0.3200 0.0000 C 0 0 0 0 0 0 -1.1100 -0.6900 0.0000 C 0 0 0 0 0 0 -1.2900 -1.4400 0.0000 C 0 0 0 0 0 0 -0.6500 -0.4500 0.0000 C 0 0 0 0 0 0 -2.4800 -1.5700 0.0000 C 0 0 0 0 0 0 -0.9500 -1.8900 0.0000 C 0 0 0 0 0 0 0.0000 -1.7800 0.0000 C 0 0 0 0 0 0 0.8600 -1.3500 0.0000 O 0 0 0 0 0 0 -3.5300 -1.3100 0.0000 C 0 0 0 0 0 0 -4.2600 -1.9300 0.0000 C 0 0 0 0 0 0 -5.1700 -1.6000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 1 0 4 10 1 0 4 14 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 15 16 1 0 M END > (9070) S139114 > (9070) C14H24O2 > (9070) 224.343353271484 > (9070) > (9070) 114 > (9070) F > (9070) 5 > (9070) MyriaScreenII > (9070) http://myriascreen.com/ > (9070) C1C2CC3(CC1CC(C2)(C3)CCO)CCO > (9070) 2-[3-(2-hydroxyethyl)adamantanyl]ethan-1-ol > (9070) 2 > (9070) 4 > (9070) 6 > (9070) -4.05841064453125 > (9070) 3.71287894248962 > (9070) 2 > (9070) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.5000 -0.2000 0.0000 C 0 0 0 0 0 0 1.3700 0.1000 0.0000 C 0 0 0 0 0 0 0.5000 -0.7700 0.0000 C 0 0 0 0 0 0 -0.4300 -0.4900 0.0000 C 0 0 0 0 0 0 -1.2600 -0.7700 0.0000 C 0 0 0 0 0 0 -0.4800 0.0100 0.0000 C 0 0 0 0 0 0 -0.4800 0.7600 0.0000 C 0 0 0 0 0 0 0.3500 1.2400 0.0000 C 0 0 0 0 0 0 0.3500 0.3000 0.0000 C 0 0 0 0 0 0 -1.2600 1.5300 0.0000 N 0 0 0 0 0 0 -2.1000 1.0400 0.0000 O 0 0 0 0 0 0 1.2600 -1.5300 0.0000 N 0 0 0 0 0 0 2.1000 -1.0400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 12 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 10 2 0 8 9 1 0 10 11 1 0 12 13 1 0 M END > (9071) S139548 > (9071) C9H14N2O2 > (9071) 182.222442626953 > (9071) > (9071) 114 > (9071) G > (9071) 5 > (9071) MyriaScreenII > (9071) http://myriascreen.com/ > (9071) C1C\C(C2CC1\C(CC2)=N/O)=N/O > (9071) 2,6-di(hydroxyimino)bicyclo[3.3.1]nonane > (9071) 4 > (9071) 4 > (9071) 2 > (9071) -3.19487738609314 > (9071) 2.09050154685974 > (9071) 2 > (9071) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 18 0 0 0 0 0 0 0 0999 V2000 -1.9100 -1.5800 0.0000 Br 0 0 0 0 0 0 -1.4500 -1.1200 0.0000 C 0 0 0 0 0 0 -1.4500 0.3000 0.0000 C 0 0 0 0 0 0 -0.7500 0.3000 0.0000 C 0 0 0 0 0 0 0.0800 -0.1400 0.0000 C 0 0 0 0 0 0 0.0800 -1.1200 0.0000 C 0 0 0 0 0 0 -0.9500 -0.5300 0.0000 C 0 0 0 0 0 0 -0.9500 0.8000 0.0000 C 0 0 0 0 0 0 -0.1900 0.8000 0.0000 C 0 0 0 0 0 0 -0.6000 1.5800 0.0000 C 0 0 0 0 0 0 0.6100 0.2800 0.0000 C 0 0 0 0 0 0 0.6100 -0.5300 0.0000 C 0 0 0 0 0 0 0.9600 -1.0900 0.0000 N 0 0 0 0 0 0 1.9100 -1.0900 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 10 1 0 5 6 1 0 5 11 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 M END > (9072) S139580 > (9072) C11H12BrNO > (9072) 254.126419067383 > (9072) > (9072) 114 > (9072) H > (9072) 5 > (9072) MyriaScreenII > (9072) http://myriascreen.com/ > (9072) BrC1C2C3C4C1C\1C2C(C3)C4C1=N\O > (9072) 4-bromo-11-(hydroxyimino)pentacyclo[6.3.0.0<2,6>.0<3,10>.0<5,9>]undecane > (9072) 2 > (9072) 4 > (9072) 1 > (9072) -3.9294285774231 > (9072) 3.92755007743835 > (9072) 1 > (9072) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 2.1700 1.3600 0.0000 N 0 0 0 0 0 0 2.6800 2.2300 0.0000 C 0 0 0 0 0 0 3.6900 2.2300 0.0000 C 0 0 0 0 0 0 4.1900 1.3600 0.0000 O 0 0 0 0 0 0 3.6900 0.4900 0.0000 C 0 0 0 0 0 0 2.6800 0.4900 0.0000 C 0 0 0 0 0 0 1.6200 0.3900 0.0000 C 0 0 0 0 0 0 0.6100 0.3900 0.0000 C 0 0 0 0 0 0 0.1000 -0.4800 0.0000 C 0 0 0 0 0 0 -0.9100 -0.4800 0.0000 O 0 0 0 0 0 0 -1.4200 -1.3600 0.0000 C 0 0 0 0 0 0 -2.1800 -1.3600 0.0000 C 0 0 0 0 0 0 -2.6800 -0.4900 0.0000 C 0 0 0 0 0 0 -3.6900 -0.4900 0.0000 C 0 0 0 0 0 0 -4.1900 -1.3600 0.0000 C 0 0 0 0 0 0 -3.6900 -2.2300 0.0000 C 0 0 0 0 0 0 -2.6800 -2.2300 0.0000 C 0 0 0 0 0 0 0.1100 1.2600 0.0000 O 0 0 0 0 0 0 4.0200 -1.3100 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 7 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 18 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (9073) S139998 > (9073) C14H22ClNO3 > (9073) 287.786315917969 > (9073) > (9073) 114 > (9073) A > (9073) 6 > (9073) MyriaScreenII > (9073) http://myriascreen.com/ > (9073) N1(CCOCC1)CC(COCc1ccccc1)O.Cl > (9073) 3-morpholin-4-yl-1-(phenylmethoxy)propan-2-ol, chloride > (9073) 4 > (9073) 4 > (9073) 5 > (9073) -3.57133793830872 > (9073) 1.011314868927 > (9073) 3 > (9073) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 1.8500 0.5000 0.0000 N 0 0 0 0 0 0 1.8500 -0.5600 0.0000 N 0 0 0 0 0 0 0.9200 -1.1000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5600 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.9200 1.0400 0.0000 C 0 0 0 0 0 0 -1.8500 0.5100 0.0000 C 0 0 0 0 0 0 -1.8500 -0.5600 0.0000 C 0 0 0 0 0 0 -0.9200 -1.0900 0.0000 C 0 0 0 0 0 0 0.9200 1.0400 0.0000 C 0 0 0 0 0 0 0.9200 1.7000 0.0000 N 0 0 0 0 0 0 0.9200 -1.7000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 10 2 0 2 3 2 0 3 4 1 0 3 12 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 10 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 M END > (9074) S140333 > (9074) C8H8N4 > (9074) 160.178482055664 > (9074) > (9074) 114 > (9074) B > (9074) 6 > (9074) MyriaScreenII > (9074) http://myriascreen.com/ > (9074) n1c(c2c(cccc2)c(n1)N)N > (9074) phthalazine-1,4-diamine > (9074) 4 > (9074) 4 > (9074) 0 > (9074) -2.75464391708374 > (9074) 0.696729362010956 > (9074) 0 > (9074) 4 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.7800 0.4600 0.0000 N 0 0 0 0 0 0 -0.9600 0.9400 0.0000 C 0 0 0 0 0 0 -0.9600 1.8900 0.0000 C 0 0 0 0 0 0 -1.7800 2.3700 0.0000 C 0 0 0 0 0 0 -2.6100 1.8900 0.0000 C 0 0 0 0 0 0 -2.6100 0.9400 0.0000 C 0 0 0 0 0 0 0.0300 0.3600 0.0000 C 0 0 0 0 0 0 1.7800 0.3200 0.0000 O 0 0 0 0 0 0 1.7800 -0.4700 0.0000 C 0 0 0 0 0 0 0.9000 -0.9800 0.0000 N 0 0 0 0 0 0 0.0300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.8000 -0.9600 0.0000 O 0 0 0 0 0 0 0.9000 -1.8700 0.0000 C 0 0 0 0 0 0 1.7600 -2.3700 0.0000 C 0 0 0 0 0 0 2.6100 -0.9500 0.0000 S 0 0 0 0 0 0 -1.7800 -0.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 16 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 9 15 2 0 10 11 1 0 10 13 1 0 11 12 2 0 13 14 1 0 M END > (9075) S146218 > (9075) C11H12N2O2S > (9075) 236.294555664063 > (9075) > (9075) 114 > (9075) C > (9075) 6 > (9075) MyriaScreenII > (9075) http://myriascreen.com/ > (9075) n\1(ccccc1=C1\OC(N(C1=O)CC)=S)C > (9075) 3-ethyl-5-(1-methyl(2-hydropyridylidene))-2-thioxo-1,3-oxazolidin-4-one > (9075) 4 > (9075) 4 > (9075) 1 > (9075) -3.23053002357483 > (9075) 0.563634157180786 > (9075) 2 > (9075) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -3.1100 1.2800 0.0000 N 0 0 0 0 0 0 -3.1100 0.3500 0.0000 N 0 0 0 0 0 0 -2.2400 -0.1400 0.0000 N 0 0 0 0 0 0 -1.3300 0.3800 0.0000 C 0 0 0 0 0 0 -1.3300 1.2800 0.0000 N 0 0 0 0 0 0 -0.7400 0.0500 0.0000 C 0 0 0 0 0 0 -0.7400 -0.8300 0.0000 C 0 0 0 0 0 0 0.0200 -1.2800 0.0000 C 0 0 0 0 0 0 0.7900 -0.8300 0.0000 C 0 0 0 0 0 0 0.7900 0.0500 0.0000 C 0 0 0 0 0 0 1.3100 0.3400 0.0000 C 0 0 0 0 0 0 1.3100 1.2600 0.0000 N 0 0 0 0 0 0 3.1100 1.2600 0.0000 N 0 0 0 0 0 0 3.1100 0.3000 0.0000 N 0 0 0 0 0 0 2.2400 -0.2000 0.0000 N 0 0 0 0 0 0 0.0200 0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 16 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 16 1 0 11 12 2 0 11 15 1 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (9076) S16064 > (9076) C8H6N8 > (9076) 214.189559936523 > (9076) > (9076) 114 > (9076) D > (9076) 6 > (9076) MyriaScreenII > (9076) http://myriascreen.com/ > (9076) n1n[nH]c(n1)c1cccc(c2nnn[nH]2)c1 > (9076) 5-(3-(1H-1,2,3,4-tetraazol-5-yl)phenyl)-1H-1,2,3,4-tetraazole > (9076) 8 > (9076) 4 > (9076) 0 > (9076) -2.86948800086975 > (9076) 0.959219694137573 > (9076) 0 > (9076) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -4.3300 1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 N 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 3.4600 1.7500 0.0000 C 0 0 0 0 0 0 3.4600 2.7500 0.0000 C 0 0 0 0 0 0 2.6000 3.2500 0.0000 C 0 0 0 0 0 0 1.7300 2.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 2.6000 -2.7500 0.0000 C 0 0 0 0 0 0 3.4600 -3.2500 0.0000 C 0 0 0 0 0 0 4.3300 -2.7500 0.0000 C 0 0 0 0 0 0 4.3300 -1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 19 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (9077) S168475 > (9077) C23H26N2 > (9077) 330.472930908203 > (9077) > (9077) 114 > (9077) E > (9077) 6 > (9077) MyriaScreenII > (9077) http://myriascreen.com/ > (9077) c1ccc(cc1)CNCCN(Cc1ccccc1)Cc1ccccc1 > (9077) bisbenzyl{2-[benzylamino]ethyl}amine > (9077) 2 > (9077) 4 > (9077) 5 > (9077) -5.15843915939331 > (9077) 4.81546640396118 > (9077) 0 > (9077) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 -1.4800 -0.7800 0.0000 O 0 0 0 0 0 0 -2.3100 -0.2900 0.0000 C 0 0 0 0 0 0 -2.3100 0.6900 0.0000 C 0 0 0 0 0 0 -0.9400 0.6900 0.0000 O 0 0 0 0 0 0 -0.5000 1.5800 0.0000 C 0 0 0 0 0 0 0.5800 1.5800 0.0000 C 0 0 0 0 0 0 0.9700 0.8100 0.0000 O 0 0 0 0 0 0 2.4000 0.8100 0.0000 C 0 0 0 0 0 0 2.4000 -0.1700 0.0000 C 0 0 0 0 0 0 1.5400 -0.7800 0.0000 O 0 0 0 0 0 0 1.8300 -1.6400 0.0000 C 0 0 0 0 0 0 0.9700 -2.1800 0.0000 C 0 0 0 0 0 0 0.0400 -1.7000 0.0000 O 0 0 0 0 0 0 -0.8800 -2.1800 0.0000 C 0 0 0 0 0 0 -1.7400 -1.6400 0.0000 C 0 0 0 0 0 0 3.2500 -0.6700 0.0000 C 0 0 0 0 0 0 4.0900 -0.1800 0.0000 C 0 0 0 0 0 0 4.0900 0.8100 0.0000 C 0 0 0 0 0 0 3.2500 1.3000 0.0000 C 0 0 0 0 0 0 4.7600 1.1900 0.0000 N 0 0 0 0 0 0 5.6100 0.6900 0.0000 O 0 0 0 0 0 0 4.7700 2.1800 0.0000 O 0 0 0 0 0 0 -3.1600 1.1800 0.0000 C 0 0 0 0 0 0 -4.0100 0.6800 0.0000 C 0 0 0 0 0 0 -4.0100 -0.2900 0.0000 C 0 0 0 0 0 0 -3.1600 -0.7800 0.0000 C 0 0 0 0 0 0 -4.7600 -0.7300 0.0000 N 0 0 0 0 0 0 -5.6100 -0.2400 0.0000 O 0 0 0 0 0 0 -4.7600 -1.7200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 1 0 2 3 2 0 2 26 1 0 3 4 1 0 3 23 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 19 2 0 9 10 1 0 9 16 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 2 0 23 24 2 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 27 29 2 0 M CHG 4 20 1 21 -1 27 1 28 -1 M END > (9078) S170364 > (9078) C18H18N2O9 > (9078) 406.348999023438 > (9078) > (9078) 114 > (9078) F > (9078) 6 > (9078) MyriaScreenII > (9078) http://myriascreen.com/ > (9078) O1c2c(OCCOc3c(OCCOCC1)ccc(c3)[N+]([O-])=O)ccc(c2)[N+]([O-])=O > (9078) 2,13-dinitro-5,6,7,8,9,10,11,16,17,18,19-undecahydrodibenzo[a,g][15]annulene > (9078) 11 > (9078) 4 > (9078) 0 > (9078) -4.56347465515137 > (9078) 3.26330065727234 > (9078) 9 > (9078) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.0100 -2.2100 0.0000 O 0 0 0 0 0 0 -0.8700 -1.7200 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7100 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2200 0.0000 C 0 0 0 0 0 0 -2.6100 -0.7100 0.0000 C 0 0 0 0 0 0 -2.6100 -1.7200 0.0000 C 0 0 0 0 0 0 -1.7300 -2.2100 0.0000 C 0 0 0 0 0 0 -0.0100 -0.2200 0.0000 C 0 0 0 0 0 0 0.8700 -0.7100 0.0000 C 0 0 0 0 0 0 0.8700 -1.7200 0.0000 C 0 0 0 0 0 0 1.7300 -2.2100 0.0000 C 0 0 0 0 0 0 2.6100 -1.7200 0.0000 C 0 0 0 0 0 0 2.6100 -0.7100 0.0000 C 0 0 0 0 0 0 1.7300 -0.2200 0.0000 C 0 0 0 0 0 0 -0.0100 0.7000 0.0000 C 0 0 0 0 0 0 0.8700 1.2100 0.0000 C 0 0 0 0 0 0 1.7400 0.7000 0.0000 O 0 0 0 0 0 0 0.8700 2.2100 0.0000 O 0 0 0 0 0 0 -0.8800 1.2100 0.0000 C 0 0 0 0 0 0 -1.7500 0.7000 0.0000 O 0 0 0 0 0 0 -0.8800 2.2100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 8 15 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 18 2 0 19 20 1 0 19 21 2 0 M END > (9079) S171034 > (9079) C16H12O5 > (9079) 284.268280029297 > (9079) > (9079) 114 > (9079) G > (9079) 6 > (9079) MyriaScreenII > (9079) http://myriascreen.com/ > (9079) O1c2c(C(c3c1cccc3)C(C(O)=O)C(O)=O)cccc2 > (9079) 2-xanthen-9-ylpropanedioic acid > (9079) 5 > (9079) 4 > (9079) 5 > (9079) -3.82844257354736 > (9079) 2.9769332408905 > (9079) 5 > (9079) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 12 0 0 0 0 0 0 0 0999 V2000 -0.8600 -1.0100 0.0000 S 0 0 0 0 0 0 -1.6800 -0.5300 0.0000 C 0 0 0 0 0 0 -1.6800 0.4100 0.0000 C 0 0 0 0 0 0 -0.0500 0.4100 0.0000 C 0 0 0 0 0 0 -0.0500 -0.5300 0.0000 C 0 0 0 0 0 0 0.7700 0.8800 0.0000 S 0 0 0 0 0 0 1.5900 0.4100 0.0000 O 0 0 0 0 0 0 0.7700 1.8200 0.0000 O 0 0 0 0 0 0 0.7700 -0.0600 0.0000 O 0 0 0 0 0 0 -2.4900 0.8800 0.0000 O 0 0 0 0 0 0 -1.3300 -1.8200 0.0000 O 0 0 0 0 0 0 -0.3900 -1.8200 0.0000 O 0 0 0 0 0 0 2.4900 0.9200 0.0000 Na 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 2 0 1 12 2 0 2 3 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 2 0 6 9 2 0 M CHG 2 7 -1 13 1 M END > (9080) S172103 > (9080) C4H7NaO6S2 > (9080) 238.217742919922 > (9080) > (9080) 114 > (9080) H > (9080) 6 > (9080) MyriaScreenII > (9080) http://myriascreen.com/ > (9080) S1(CC(C(C1)S([O-])(=O)=O)O)(=O)=O.[Na+] > (9080) 4-hydroxy-1,1-dioxothiolane-3-sulfonic acid, sodium salt > (9080) 6 > (9080) > (9080) 1 > (9080) 1 > (9080) > (9080) 6 > (9080) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 F 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 N 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3300 -0.7500 0.0000 C 0 0 0 0 0 0 -4.3300 -1.7500 0.0000 O 0 0 0 0 0 0 -3.4600 -2.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7500 0.0000 N 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.7500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 3.6000 1.2500 0.0000 N 0 0 0 0 0 0 0.8700 1.2500 0.0000 N 0 0 0 0 0 0 0.8700 2.2500 0.0000 O 0 0 0 0 0 0 2.6000 -0.7500 0.0000 C 0 0 0 0 0 0 3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 4.3300 -0.7500 0.0000 C 0 0 0 0 0 0 4.3300 -1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -2.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 19 1 0 3 4 1 0 3 14 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 2 0 14 27 1 0 15 16 1 0 15 21 1 0 16 17 1 0 16 19 2 0 17 18 3 0 19 20 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M CHG 4 14 1 19 1 20 -1 27 -1 M END > (9081) ST092273 > (9081) C19H15FN4O3 > (9081) 366.351654052734 > (9081) > (9081) 114 > (9081) A > (9081) 7 > (9081) MyriaScreenII > (9081) http://myriascreen.com/ > (9081) c1c2c(cc(c1F)N1CCOCC1)[n+](c(c([n+]2[O-])C#N)c1ccccc1)[O-] > (9081) 7-fluoro-1,4-dihydroxy-6-morpholin-4-yl-3-phenylquinoxaline-2-carbonitrile > (9081) 7 > (9081) 4 > (9081) 0 > (9081) -3.71107029914856 > (9081) 0.150360286235809 > (9081) 3 > (9081) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.9900 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0300 0.0000 C 0 0 0 0 0 0 -2.1700 0.9900 0.0000 C 0 0 0 0 0 0 -0.4300 -1.9800 0.0000 C 0 0 0 0 0 0 1.2900 -1.0100 0.0000 O 0 0 0 0 0 0 1.3000 0.9900 0.0000 C 0 0 0 0 0 0 1.3000 1.9800 0.0000 O 0 0 0 0 0 0 2.1700 0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 10 11 2 0 10 12 1 0 M END > (9082) ST092284 > (9082) C10H12O2 > (9082) 164.204086303711 > (9082) > (9082) 114 > (9082) B > (9082) 7 > (9082) MyriaScreenII > (9082) http://myriascreen.com/ > (9082) c1(c(c(cc(c1)C)C)O)C(=O)C > (9082) 1-acetyl-2-hydroxy-3,5-dimethylbenzene > (9082) 2 > (9082) 4 > (9082) 2 > (9082) -3.47186160087585 > (9082) 2.65089535713196 > (9082) 2 > (9082) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.8600 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.0100 0.0000 O 0 0 0 0 0 0 0.8600 1.5100 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8800 1.5000 0.0000 O 0 0 0 0 0 0 -1.7400 -0.0100 0.0000 C 0 0 0 0 0 0 -1.7200 -1.0100 0.0000 C 0 0 0 0 0 0 -0.8500 -1.5000 0.0000 C 0 0 0 0 0 0 0.0100 -1.0000 0.0000 C 0 0 0 0 0 0 0.8800 -1.4900 0.0000 O 0 0 0 0 0 0 1.7400 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 2 0 2 3 2 0 2 4 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (9083) ST092315 > (9083) C9H10O3 > (9083) 166.176605224609 > (9083) > (9083) 114 > (9083) C > (9083) 7 > (9083) MyriaScreenII > (9083) http://myriascreen.com/ > (9083) c1(C(=O)C)c(O)cccc1OC > (9083) 1-acetyl-2-hydroxy-6-methoxybenzene > (9083) 3 > (9083) 4 > (9083) 3 > (9083) -2.97641944885254 > (9083) 1.27936995029449 > (9083) 3 > (9083) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -2.1600 0.0000 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.2900 -1.5100 0.0000 C 0 0 0 0 0 0 -0.4200 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4200 0.0100 0.0000 C 0 0 0 0 0 0 -1.2900 0.5000 0.0000 C 0 0 0 0 0 0 0.4400 0.5100 0.0000 C 0 0 0 0 0 0 1.3000 0.0100 0.0000 C 0 0 0 0 0 0 2.1600 0.5100 0.0000 C 0 0 0 0 0 0 3.0200 0.0200 0.0000 O 0 0 0 0 0 0 2.1500 1.5100 0.0000 O 0 0 0 0 0 0 -3.0200 0.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 M END > (9084) ST092342 > (9084) C9H10O3 > (9084) 166.176605224609 > (9084) > (9084) 114 > (9084) D > (9084) 7 > (9084) MyriaScreenII > (9084) http://myriascreen.com/ > (9084) c1(cc(CCC(O)=O)ccc1)O > (9084) 3-(3-hydroxyphenyl)propanoic acid > (9084) 3 > (9084) 4 > (9084) 5 > (9084) -2.90301656723022 > (9084) 1.5185718536377 > (9084) 3 > (9084) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 2.1600 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.0000 0.0000 O 0 0 0 0 0 0 2.1600 1.5000 0.0000 O 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.2900 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 4 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 M END > (9085) ST092345 > (9085) C9H11NO2 > (9085) 165.191879272461 > (9085) > (9085) 114 > (9085) E > (9085) 7 > (9085) MyriaScreenII > (9085) http://myriascreen.com/ > (9085) C(C(=O)O)Cc1cc(ccc1)N > (9085) 3-(3-aminophenyl)propanoic acid > (9085) 3 > (9085) 4 > (9085) 4 > (9085) -2.95755958557129 > (9085) 1.48385167121887 > (9085) 2 > (9085) 3 $$$$ 12131116032D http://www.chemnavigator.com 14 13 0 0 0 0 0 0 0 0999 V2000 0.8200 1.3300 0.0000 C 0 0 0 0 0 0 1.4000 1.6600 0.0000 C 0 0 0 0 0 0 1.4000 2.9600 0.0000 O 0 0 0 0 0 0 2.2200 1.1800 0.0000 O 0 0 0 0 0 0 0.2400 1.6600 0.0000 C 0 0 0 0 0 0 -0.5200 1.2200 0.0000 C 0 0 0 0 0 0 -1.3700 1.7200 0.0000 C 0 0 0 0 0 0 -2.2200 1.2200 0.0000 C 0 0 0 0 0 0 -2.2200 0.2300 0.0000 C 0 0 0 0 0 0 -1.3700 -0.2700 0.0000 C 0 0 0 0 0 0 -0.5200 0.2300 0.0000 C 0 0 0 0 0 0 0.2400 2.9600 0.0000 C 0 0 0 0 0 0 0.8200 0.0300 0.0000 N 0 0 0 0 0 0 0.6500 -2.9600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 2 3 2 0 2 4 1 0 5 6 1 0 5 12 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 M END > (9086) ST092359 > (9086) C10H14ClNO2 > (9086) 215.679397583008 > (9086) > (9086) 114 > (9086) F > (9086) 7 > (9086) MyriaScreenII > (9086) http://myriascreen.com/ > (9086) C(C(C(c1ccccc1)C)N)(=O)O.Cl > (9086) 2-amino-3-phenylbutanoic acid, chloride > (9086) 3 > (9086) 4 > (9086) 3 > (9086) -3.23170924186707 > (9086) 1.94363915920258 > (9086) 2 > (9086) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -4.3300 1.2500 0.0000 C 0 0 0 0 0 0 -4.3300 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 O 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 3.4600 -1.2500 0.0000 C 0 0 0 0 0 0 4.3300 -1.7500 0.0000 O 0 0 0 0 0 0 3.4600 -0.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 16 17 1 0 16 18 2 0 M END > (9087) ST092361 > (9087) C15H14O3 > (9087) 242.274353027344 > (9087) > (9087) 114 > (9087) G > (9087) 7 > (9087) MyriaScreenII > (9087) http://myriascreen.com/ > (9087) c1ccc(cc1)COc1ccc(cc1)CC(O)=O > (9087) 2-[4-(phenylmethoxy)phenyl]acetic acid > (9087) 3 > (9087) 4 > (9087) 3 > (9087) -4.18961811065674 > (9087) 4.014967918396 > (9087) 3 > (9087) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 36 0 0 0 0 0 0 0 0999 V2000 1.9800 7.0100 0.0000 C 0 0 0 0 0 0 2.3700 5.9800 0.0000 C 0 0 0 0 0 0 3.2600 5.9400 0.0000 C 0 0 0 0 0 0 3.9900 5.4000 0.0000 C 0 0 0 0 0 0 3.7100 6.3900 0.0000 C 0 0 0 0 0 0 2.7500 6.4000 0.0000 C 0 0 0 0 0 0 2.3700 5.4800 0.0000 C 0 0 0 0 0 0 2.6800 4.5100 0.0000 C 0 0 0 0 0 0 2.0100 5.1100 0.0000 C 0 0 0 0 0 0 3.6300 4.5100 0.0000 C 0 0 0 0 0 0 1.7900 4.0200 0.0000 C 0 0 0 0 0 0 1.7500 3.0100 0.0000 N 0 0 0 0 0 0 0.8500 2.5300 0.0000 C 0 0 0 0 0 0 -0.0100 3.0600 0.0000 C 0 0 0 0 0 0 0.0200 4.0800 0.0000 C 0 0 0 0 0 0 0.9100 4.5700 0.0000 N 0 0 0 0 0 0 -0.8500 4.6200 0.0000 C 0 0 0 0 0 0 -1.7400 4.1400 0.0000 C 0 0 0 0 0 0 -1.7700 3.1200 0.0000 C 0 0 0 0 0 0 -0.9000 2.5900 0.0000 C 0 0 0 0 0 0 0.8200 1.5200 0.0000 S 0 0 0 0 0 0 -0.0700 1.0300 0.0000 C 0 0 0 0 0 0 -1.0800 0.8900 0.0000 C 0 0 0 0 0 0 -1.4500 -0.0600 0.0000 N 0 0 0 0 0 0 -0.8100 -0.8500 0.0000 C 0 0 0 0 0 0 0.2100 -0.7900 0.0000 N 0 0 0 0 0 0 0.5700 -1.7400 0.0000 O 0 0 0 0 0 0 -0.2100 -2.3800 0.0000 C 0 0 0 0 0 0 -1.0600 -1.8300 0.0000 C 0 0 0 0 0 0 -0.1500 -3.3800 0.0000 C 0 0 0 0 0 0 -1.7000 1.6900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 13 21 1 0 14 15 1 0 14 20 2 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 31 2 0 24 25 1 0 25 26 2 0 25 29 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 M END > (9088) ST092388 > (9088) C24H26N4O2S > (9088) 434.562194824219 > (9088) > (9088) 114 > (9088) H > (9088) 7 > (9088) MyriaScreenII > (9088) http://myriascreen.com/ > (9088) C1C2CC3(CC(C2)CC1C3)c1nc(SCC(Nc2noc(c2)C)=O)c2c(n1)cccc2 > (9088) 2-(2-adamantanylquinazolin-4-ylthio)-N-(5-methylisoxazol-3-yl)acetamide > (9088) 6 > (9088) 3 > (9088) 3 > (9088) -6.05818700790405 > (9088) 6.88389730453491 > (9088) 2 > (9088) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 33 0 0 0 0 0 0 0 0999 V2000 -1.6100 2.8500 0.0000 C 0 0 0 0 0 0 -2.7100 2.7400 0.0000 C 0 0 0 0 0 0 -3.1500 3.5200 0.0000 C 0 0 0 0 0 0 -3.9600 3.9300 0.0000 C 0 0 0 0 0 0 -2.9500 4.1200 0.0000 C 0 0 0 0 0 0 -2.5000 3.2700 0.0000 C 0 0 0 0 0 0 -3.1600 2.5100 0.0000 C 0 0 0 0 0 0 -4.1700 2.3500 0.0000 C 0 0 0 0 0 0 -3.3200 2.0200 0.0000 C 0 0 0 0 0 0 -4.6000 3.2000 0.0000 C 0 0 0 0 0 0 -4.0400 1.3300 0.0000 C 0 0 0 0 0 0 -3.0900 0.9500 0.0000 N 0 0 0 0 0 0 -2.9600 -0.0600 0.0000 C 0 0 0 0 0 0 -3.7700 -0.6700 0.0000 C 0 0 0 0 0 0 -4.7100 -0.2800 0.0000 C 0 0 0 0 0 0 -4.8400 0.7200 0.0000 N 0 0 0 0 0 0 -5.5100 -0.9000 0.0000 C 0 0 0 0 0 0 -5.3800 -1.9100 0.0000 C 0 0 0 0 0 0 -4.4400 -2.3000 0.0000 C 0 0 0 0 0 0 -3.6400 -1.6800 0.0000 C 0 0 0 0 0 0 -2.0300 -0.4500 0.0000 S 0 0 0 0 0 0 -1.9000 -1.4500 0.0000 C 0 0 0 0 0 0 -2.4400 -2.3100 0.0000 C 0 0 0 0 0 0 -1.9700 -3.2100 0.0000 N 0 0 0 0 0 0 -0.9500 -3.2600 0.0000 C 0 0 0 0 0 0 -0.0900 -3.7900 0.0000 C 0 0 0 0 0 0 -0.0500 -2.7800 0.0000 C 0 0 0 0 0 0 -3.4500 -2.2700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 13 21 1 0 14 15 1 0 14 20 2 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 28 2 0 24 25 1 0 25 26 1 0 25 27 1 0 26 27 1 0 M END > (9089) ST092389 > (9089) C23H27N3OS > (9089) 393.553009033203 > (9089) > (9089) 114 > (9089) A > (9089) 8 > (9089) MyriaScreenII > (9089) http://myriascreen.com/ > (9089) C1C2CC3(CC1CC(C2)C3)c1nc(SCC(NC2CC2)=O)c2c(n1)cccc2 > (9089) 2-(2-adamantanylquinazolin-4-ylthio)-N-cyclopropylacetamide > (9089) 4 > (9089) 3 > (9089) 4 > (9089) -5.99945402145386 > (9089) 7.18849182128906 > (9089) 1 > (9089) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 0.4400 2.6600 0.0000 C 0 0 0 0 0 0 0.4400 1.6500 0.0000 C 0 0 0 0 0 0 -0.4100 1.1500 0.0000 N 0 0 0 0 0 0 -1.3200 1.6500 0.0000 C 0 0 0 0 0 0 -1.2900 2.6600 0.0000 N 0 0 0 0 0 0 -0.4100 3.1500 0.0000 C 0 0 0 0 0 0 -0.4100 4.1700 0.0000 C 0 0 0 0 0 0 0.4400 4.6400 0.0000 C 0 0 0 0 0 0 1.3300 4.1400 0.0000 C 0 0 0 0 0 0 1.3200 3.1500 0.0000 C 0 0 0 0 0 0 -2.1600 1.1600 0.0000 C 0 0 0 0 0 0 -2.1600 0.1700 0.0000 C 0 0 0 0 0 0 -3.0300 -0.3400 0.0000 C 0 0 0 0 0 0 -3.9000 0.1600 0.0000 C 0 0 0 0 0 0 -3.9200 1.1500 0.0000 C 0 0 0 0 0 0 -3.0500 1.6500 0.0000 C 0 0 0 0 0 0 1.3200 1.1500 0.0000 S 0 0 0 0 0 0 1.3200 0.1300 0.0000 C 0 0 0 0 0 0 2.1900 -0.3500 0.0000 C 0 0 0 0 0 0 2.1900 -1.3500 0.0000 N 0 0 0 0 0 0 3.0500 -1.8600 0.0000 N 0 0 0 0 0 0 3.0500 -2.8500 0.0000 C 0 0 0 0 0 0 2.1600 -3.3600 0.0000 C 0 0 0 0 0 0 2.1600 -4.3400 0.0000 C 0 0 0 0 0 0 1.2000 -4.6400 0.0000 C 0 0 0 0 0 0 0.6400 -3.8600 0.0000 C 0 0 0 0 0 0 1.2300 -3.0600 0.0000 O 0 0 0 0 0 0 3.9200 -3.3600 0.0000 O 0 0 0 0 0 0 3.0700 0.1300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 29 2 0 20 21 1 0 21 22 1 0 22 23 1 0 22 28 2 0 23 24 2 0 23 27 1 0 24 25 1 0 25 26 2 0 26 27 1 0 M END > (9090) ST092397 > (9090) C21H22N4O3S > (9090) 410.496826171875 > (9090) > (9090) 114 > (9090) B > (9090) 8 > (9090) MyriaScreenII > (9090) http://myriascreen.com/ > (9090) c12c(nc(C3CCCCC3)nc1cccc2)SCC(NNC(c1ccco1)=O)=O > (9090) 2-(2-cyclohexylquinazolin-4-ylthio)-N-(2-furylcarbonylamino)acetamide > (9090) 7 > (9090) 4 > (9090) 6 > (9090) -4.71302938461304 > (9090) 3.35191679000854 > (9090) 3 > (9090) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 35 0 0 0 0 0 0 0 0999 V2000 5.2300 -0.0900 0.0000 C 0 0 0 0 0 0 4.2300 -0.5600 0.0000 C 0 0 0 0 0 0 4.2600 -1.4500 0.0000 C 0 0 0 0 0 0 3.7800 -2.2200 0.0000 C 0 0 0 0 0 0 4.7400 -1.8600 0.0000 C 0 0 0 0 0 0 4.6900 -0.9100 0.0000 C 0 0 0 0 0 0 3.7300 -0.5900 0.0000 C 0 0 0 0 0 0 2.7900 -0.9700 0.0000 C 0 0 0 0 0 0 3.3400 -0.2600 0.0000 C 0 0 0 0 0 0 2.8600 -1.9200 0.0000 C 0 0 0 0 0 0 2.2000 -0.1500 0.0000 C 0 0 0 0 0 0 1.1900 -0.2600 0.0000 N 0 0 0 0 0 0 0.5900 0.5700 0.0000 C 0 0 0 0 0 0 1.0000 1.5000 0.0000 C 0 0 0 0 0 0 2.0100 1.6100 0.0000 C 0 0 0 0 0 0 2.6100 0.7900 0.0000 N 0 0 0 0 0 0 2.4200 2.5300 0.0000 C 0 0 0 0 0 0 1.8200 3.3500 0.0000 C 0 0 0 0 0 0 0.8200 3.2500 0.0000 C 0 0 0 0 0 0 0.4100 2.3100 0.0000 C 0 0 0 0 0 0 -0.4200 0.4600 0.0000 S 0 0 0 0 0 0 -1.0300 1.2800 0.0000 C 0 0 0 0 0 0 -1.3100 2.2600 0.0000 C 0 0 0 0 0 0 -2.3000 2.4900 0.0000 N 0 0 0 0 0 0 -2.5900 3.4600 0.0000 C 0 0 0 0 0 0 -3.5800 3.6900 0.0000 C 0 0 0 0 0 0 -4.2800 2.9500 0.0000 O 0 0 0 0 0 0 -3.9800 1.9900 0.0000 C 0 0 0 0 0 0 -3.0000 1.7500 0.0000 C 0 0 0 0 0 0 -0.6200 2.9900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 13 21 1 0 14 15 1 0 14 20 2 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 30 2 0 24 25 1 0 24 29 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > (9091) ST092400 > (9091) C24H29N3O2S > (9091) 423.579284667969 > (9091) > (9091) 114 > (9091) C > (9091) 8 > (9091) MyriaScreenII > (9091) http://myriascreen.com/ > (9091) C1C2CC3(CC1CC(C3)C2)c1nc(SCC(N2CCOCC2)=O)c2c(n1)cccc2 > (9091) 2-(2-adamantanylquinazolin-4-ylthio)-1-morpholin-4-ylethan-1-one > (9091) 5 > (9091) 4 > (9091) 3 > (9091) -5.78056192398071 > (9091) 5.60987997055054 > (9091) 2 > (9091) 0 $$$$ 12131116032D http://www.chemnavigator.com 31 36 0 0 0 0 0 0 0 0999 V2000 2.2200 4.4700 0.0000 C 0 0 0 0 0 0 1.3400 4.1400 0.0000 C 0 0 0 0 0 0 1.1800 3.2000 0.0000 N 0 0 0 0 0 0 0.2800 2.8700 0.0000 C 0 0 0 0 0 0 -0.4500 3.4800 0.0000 C 0 0 0 0 0 0 -0.2900 4.4200 0.0000 C 0 0 0 0 0 0 0.6100 4.7500 0.0000 N 0 0 0 0 0 0 -1.0200 5.0200 0.0000 C 0 0 0 0 0 0 -1.9100 4.6900 0.0000 C 0 0 0 0 0 0 -2.0700 3.7500 0.0000 C 0 0 0 0 0 0 -1.3400 3.1500 0.0000 C 0 0 0 0 0 0 0.1300 1.9400 0.0000 S 0 0 0 0 0 0 -0.7600 1.6000 0.0000 C 0 0 0 0 0 0 -1.7100 1.5900 0.0000 C 0 0 0 0 0 0 -2.1800 0.7600 0.0000 N 0 0 0 0 0 0 -1.7000 -0.0600 0.0000 C 0 0 0 0 0 0 -2.1600 -0.8800 0.0000 C 0 0 0 0 0 0 -3.1100 -0.8800 0.0000 C 0 0 0 0 0 0 -3.5900 -0.0600 0.0000 C 0 0 0 0 0 0 -3.1200 0.7600 0.0000 C 0 0 0 0 0 0 -2.6300 -1.7000 0.0000 C 0 0 0 0 0 0 -2.1900 2.4200 0.0000 O 0 0 0 0 0 0 2.9600 3.8700 0.0000 C 0 0 0 0 0 0 3.8400 4.2100 0.0000 C 0 0 0 0 0 0 4.0000 5.1400 0.0000 C 0 0 0 0 0 0 3.2600 5.7400 0.0000 C 0 0 0 0 0 0 2.3700 5.4100 0.0000 C 0 0 0 0 0 0 4.1500 6.0800 0.0000 C 0 0 0 0 0 0 4.8900 5.4800 0.0000 C 0 0 0 0 0 0 3.1300 6.0900 0.0000 C 0 0 0 0 0 0 4.7300 4.5400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 27 1 0 1 30 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 4 12 1 0 5 6 1 0 5 11 2 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 22 2 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 17 21 1 0 18 19 1 0 19 20 1 0 23 24 1 0 24 25 1 0 24 31 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 M END > (9092) ST092411 > (9092) C26H33N3OS > (9092) 435.633636474609 > (9092) > (9092) 114 > (9092) D > (9092) 8 > (9092) MyriaScreenII > (9092) http://myriascreen.com/ > (9092) C12(c3nc(c4ccccc4n3)SCC(N3CC(CCC3)C)=O)CC3CC(C1)CC(C2)C3 > (9092) 2-(2-adamantanylquinazolin-4-ylthio)-1-(3-methylpiperidyl)ethan-1-one > (9092) 4 > (9092) 3 > (9092) 3 > (9092) -6.55127286911011 > (9092) 7.81437587738037 > (9092) 1 > (9092) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 3.1400 0.1800 0.0000 C 0 0 0 0 0 0 2.9300 -0.8100 0.0000 C 0 0 0 0 0 0 1.9700 -1.1400 0.0000 C 0 0 0 0 0 0 1.2200 -0.4600 0.0000 N 0 0 0 0 0 0 1.4200 0.5300 0.0000 C 0 0 0 0 0 0 2.3800 0.8500 0.0000 N 0 0 0 0 0 0 0.6700 1.2000 0.0000 C 0 0 0 0 0 0 -0.2300 0.7200 0.0000 N 0 0 0 0 0 0 -0.2500 -0.2900 0.0000 C 0 0 0 0 0 0 -1.2100 -0.6000 0.0000 C 0 0 0 0 0 0 -1.9700 0.0700 0.0000 C 0 0 0 0 0 0 -2.9300 -0.2400 0.0000 C 0 0 0 0 0 0 -3.1300 -1.2300 0.0000 C 0 0 0 0 0 0 -2.3800 -1.9100 0.0000 C 0 0 0 0 0 0 -1.4200 -1.5900 0.0000 C 0 0 0 0 0 0 -4.1000 -1.5500 0.0000 F 0 0 0 0 0 0 -1.0800 1.2600 0.0000 C 0 0 0 0 0 0 -1.0500 2.2700 0.0000 C 0 0 0 0 0 0 -1.9100 2.8000 0.0000 C 0 0 0 0 0 0 -0.4300 2.6000 0.0000 C 0 0 0 0 0 0 -1.4000 1.0800 0.0000 O 0 0 0 0 0 0 1.7700 -2.1300 0.0000 O 0 0 0 0 0 0 3.6800 -1.4900 0.0000 C 0 0 0 0 0 0 4.6500 -1.1700 0.0000 C 0 0 0 0 0 0 4.8500 -0.1800 0.0000 C 0 0 0 0 0 0 4.1000 0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 22 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 17 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 17 18 1 0 17 21 2 0 18 19 1 0 18 20 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (9093) ST092415 > (9093) C20H20FN3O2 > (9093) 353.396209716797 > (9093) > (9093) 114 > (9093) E > (9093) 8 > (9093) MyriaScreenII > (9093) http://myriascreen.com/ > (9093) c12c(c([nH]c(n1)CN(Cc1ccc(F)cc1)C(C(C)C)=O)=O)cccc2 > (9093) N-[(4-fluorophenyl)methyl]-2-methyl-N-[(4-oxo(3-hydroquinazolin-2-yl))methyl]p ropanamide > (9093) 5 > (9093) 4 > (9093) 4 > (9093) -5.0875678062439 > (9093) 5.03606414794922 > (9093) 2 > (9093) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 3.1400 0.1800 0.0000 C 0 0 0 0 0 0 2.9300 -0.8100 0.0000 C 0 0 0 0 0 0 1.9700 -1.1400 0.0000 C 0 0 0 0 0 0 1.2200 -0.4600 0.0000 N 0 0 0 0 0 0 1.4200 0.5300 0.0000 C 0 0 0 0 0 0 2.3800 0.8500 0.0000 N 0 0 0 0 0 0 0.6700 1.2000 0.0000 C 0 0 0 0 0 0 -0.2300 0.7200 0.0000 N 0 0 0 0 0 0 -0.2500 -0.2900 0.0000 C 0 0 0 0 0 0 -1.2100 -0.6000 0.0000 C 0 0 0 0 0 0 -1.4200 -1.5900 0.0000 C 0 0 0 0 0 0 -2.3800 -1.9100 0.0000 C 0 0 0 0 0 0 -3.1300 -1.2300 0.0000 C 0 0 0 0 0 0 -2.9300 -0.2400 0.0000 C 0 0 0 0 0 0 -1.9700 0.0700 0.0000 C 0 0 0 0 0 0 -4.1000 -1.5500 0.0000 Cl 0 0 0 0 0 0 -1.0800 1.2600 0.0000 C 0 0 0 0 0 0 -1.0500 2.2700 0.0000 C 0 0 0 0 0 0 -1.9100 2.8000 0.0000 C 0 0 0 0 0 0 -0.4300 2.6000 0.0000 C 0 0 0 0 0 0 -1.4000 1.0800 0.0000 O 0 0 0 0 0 0 1.7700 -2.1300 0.0000 O 0 0 0 0 0 0 3.6800 -1.4900 0.0000 C 0 0 0 0 0 0 4.6500 -1.1700 0.0000 C 0 0 0 0 0 0 4.8500 -0.1800 0.0000 C 0 0 0 0 0 0 4.1000 0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 26 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 22 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 17 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 17 18 1 0 17 21 2 0 18 19 1 0 18 20 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (9094) ST092416 > (9094) C20H20ClN3O2 > (9094) 369.850524902344 > (9094) > (9094) 114 > (9094) F > (9094) 8 > (9094) MyriaScreenII > (9094) http://myriascreen.com/ > (9094) c12c(c([nH]c(n1)CN(Cc1ccc(Cl)cc1)C(C(C)C)=O)=O)cccc2 > (9094) N-[(4-chlorophenyl)methyl]-2-methyl-N-[(4-oxo(3-hydroquinazolin-2-yl))methyl]p ropanamide > (9094) 5 > (9094) 4 > (9094) 4 > (9094) -5.31166076660156 > (9094) 5.55291366577148 > (9094) 2 > (9094) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.6400 -0.8600 0.0000 C 0 0 0 0 0 0 -2.3800 0.1000 0.0000 C 0 0 0 0 0 0 -1.4100 0.3500 0.0000 N 0 0 0 0 0 0 -0.7000 -0.3600 0.0000 C 0 0 0 0 0 0 -0.9700 -1.3100 0.0000 N 0 0 0 0 0 0 -1.9400 -1.5700 0.0000 C 0 0 0 0 0 0 -2.2000 -2.5400 0.0000 O 0 0 0 0 0 0 0.2600 -0.1000 0.0000 C 0 0 0 0 0 0 0.5300 0.8600 0.0000 N 0 0 0 0 0 0 1.5000 1.1200 0.0000 C 0 0 0 0 0 0 2.2000 0.4000 0.0000 C 0 0 0 0 0 0 1.9400 -0.5600 0.0000 C 0 0 0 0 0 0 2.6400 -1.2700 0.0000 C 0 0 0 0 0 0 3.6100 -1.0100 0.0000 C 0 0 0 0 0 0 3.8700 -0.0500 0.0000 C 0 0 0 0 0 0 3.1600 0.6600 0.0000 C 0 0 0 0 0 0 4.3100 -1.7200 0.0000 F 0 0 0 0 0 0 -0.1800 1.5800 0.0000 C 0 0 0 0 0 0 -1.1500 1.3200 0.0000 C 0 0 0 0 0 0 0.0900 2.5400 0.0000 O 0 0 0 0 0 0 -3.0800 0.8100 0.0000 C 0 0 0 0 0 0 -4.0500 0.5600 0.0000 C 0 0 0 0 0 0 -4.3100 -0.4000 0.0000 C 0 0 0 0 0 0 -3.6100 -1.1200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 18 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 18 19 1 0 18 20 2 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (9095) ST092418 > (9095) C18H16FN3O2 > (9095) 325.342468261719 > (9095) > (9095) 114 > (9095) G > (9095) 8 > (9095) MyriaScreenII > (9095) http://myriascreen.com/ > (9095) c12c(nc(CN(Cc3ccc(F)cc3)C(C)=O)[nH]c1=O)cccc2 > (9095) N-[(4-fluorophenyl)methyl]-N-[(4-oxo(3-hydroquinazolin-2-yl))methyl]acetamide > (9095) 5 > (9095) 4 > (9095) 3 > (9095) -4.1388578414917 > (9095) 2.36240196228027 > (9095) 2 > (9095) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 1.7500 0.9900 0.0000 C 0 0 0 0 0 0 1.7500 1.9900 0.0000 C 0 0 0 0 0 0 0.8700 2.4900 0.0000 N 0 0 0 0 0 0 0.0000 1.9800 0.0000 C 0 0 0 0 0 0 -0.8700 2.4800 0.0000 C 0 0 0 0 0 0 -1.7400 1.9800 0.0000 C 0 0 0 0 0 0 -1.7400 0.9800 0.0000 C 0 0 0 0 0 0 -0.8700 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.9800 0.0000 N 0 0 0 0 0 0 -2.6100 0.4800 0.0000 N 0 0 0 0 0 0 2.6100 2.4900 0.0000 O 0 0 0 0 0 0 2.6000 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -0.4900 0.0000 C 0 0 0 0 0 0 1.7300 -0.9900 0.0000 C 0 0 0 0 0 0 0.8700 -0.4900 0.0000 C 0 0 0 0 0 0 0.8800 0.5100 0.0000 C 0 0 0 0 0 0 1.7300 -1.9900 0.0000 O 0 0 0 0 0 0 2.5900 -2.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 16 2 0 2 3 1 0 2 11 2 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 M END > (9096) ST092420 > (9096) C13H13N3O2 > (9096) 243.265243530273 > (9096) > (9096) 114 > (9096) H > (9096) 8 > (9096) MyriaScreenII > (9096) http://myriascreen.com/ > (9096) c1(C(Nc2ccc(N)cn2)=O)ccc(OC)cc1 > (9096) N-(5-amino(2-pyridyl))(4-methoxyphenyl)carboxamide > (9096) 5 > (9096) 4 > (9096) 0 > (9096) -3.3354275226593 > (9096) 1.41082572937012 > (9096) 2 > (9096) 3 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.5100 -0.0800 0.0000 C 0 0 0 0 0 0 -0.9400 -0.8800 0.0000 C 0 0 0 0 0 0 -1.8900 -0.8800 0.0000 N 0 0 0 0 0 0 -2.4000 -0.1100 0.0000 O 0 0 0 0 0 0 -1.9600 0.7100 0.0000 N 0 0 0 0 0 0 -0.4700 -1.6800 0.0000 C 0 0 0 0 0 0 0.4900 -1.6800 0.0000 C 0 0 0 0 0 0 0.9400 -0.8400 0.0000 C 0 0 0 0 0 0 0.4500 -0.0800 0.0000 C 0 0 0 0 0 0 1.9400 -0.8400 0.0000 N 0 0 0 0 0 0 2.4000 -0.0400 0.0000 C 0 0 0 0 0 0 1.9000 0.8100 0.0000 N 0 0 0 0 0 0 2.3900 1.6900 0.0000 C 0 0 0 0 0 0 0.9000 0.8000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 1 0 M END > (9097) ST092475 > (9097) C9H10N4O > (9097) 190.20475769043 > (9097) > (9097) 114 > (9097) A > (9097) 9 > (9097) MyriaScreenII > (9097) http://myriascreen.com/ > (9097) c12c(non2)ccc(c1)/N=C/N(C)C > (9097) ((1Z)-2-benzo[c]1,2,5-oxadiazol-5-yl-2-azavinyl)dimethylamine > (9097) 5 > (9097) 4 > (9097) 0 > (9097) -3.65410590171814 > (9097) 2.65349340438843 > (9097) 1 > (9097) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 2.2500 0.0000 O 0 0 0 0 0 0 0.8700 0.7500 0.0000 N 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -2.2500 0.0000 F 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 16 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 15 16 2 0 M END > (9098) ST092485 > (9098) C11H8FN3O > (9098) 217.202545166016 > (9098) > (9098) 114 > (9098) B > (9098) 9 > (9098) MyriaScreenII > (9098) http://myriascreen.com/ > (9098) c1nnc(cc1)C(=O)Nc1cc(ccc1)F > (9098) N-(3-fluorophenyl)pyridazin-3-ylcarboxamide > (9098) 4 > (9098) 4 > (9098) 1 > (9098) -3.05676126480103 > (9098) 0.805419147014618 > (9098) 1 > (9098) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.3800 -1.9100 0.0000 C 0 0 0 0 0 0 1.2400 -1.4100 0.0000 C 0 0 0 0 0 0 2.1100 -1.9100 0.0000 C 0 0 0 0 0 0 1.2400 -0.4100 0.0000 C 0 0 0 0 0 0 0.3800 0.0900 0.0000 C 0 0 0 0 0 0 0.0700 1.0400 0.0000 C 0 0 0 0 0 0 0.5700 1.9100 0.0000 C 0 0 0 0 0 0 -0.9300 1.0400 0.0000 N 0 0 0 0 0 0 -1.2400 0.0900 0.0000 C 0 0 0 0 0 0 -2.1100 -0.4100 0.0000 S 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 N 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 11 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > (9099) ST092489 > (9099) C8H14N2S > (9099) 170.27864074707 > (9099) > (9099) 114 > (9099) C > (9099) 9 > (9099) MyriaScreenII > (9099) http://myriascreen.com/ > (9099) CC(Cc1c([nH]c([nH]1)=S)C)C > (9099) 5-methyl-4-(2-methylpropyl)-4-imidazoline-2-thione > (9099) 2 > (9099) 4 > (9099) 2 > (9099) -3.35261559486389 > (9099) 2.4573016166687 > (9099) 0 > (9099) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -0.7700 0.1800 0.0000 N 0 0 0 0 0 0 -0.1500 -0.5700 0.0000 C 0 0 0 0 0 0 -0.4800 -1.5200 0.0000 C 0 0 0 0 0 0 -0.4900 -2.5400 0.0000 C 0 0 0 0 0 0 0.3900 -3.0400 0.0000 C 0 0 0 0 0 0 0.3500 -4.0500 0.0000 C 0 0 0 0 0 0 -0.5500 -4.5300 0.0000 C 0 0 0 0 0 0 -1.3500 -4.0100 0.0000 C 0 0 0 0 0 0 -1.3600 -3.0000 0.0000 C 0 0 0 0 0 0 -0.6500 -5.5200 0.0000 O 0 0 0 0 0 0 1.2100 -4.5700 0.0000 O 0 0 0 0 0 0 0.8100 -0.3900 0.0000 C 0 0 0 0 0 0 1.1300 0.5300 0.0000 C 0 0 0 0 0 0 0.5000 1.2600 0.0000 C 0 0 0 0 0 0 -0.4600 1.0800 0.0000 C 0 0 0 0 0 0 0.0900 0.8900 0.0000 C 0 0 0 0 0 0 0.2700 -0.0800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 17 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 10 1 0 8 9 2 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 M END > (9100) ST092512 > (9100) C14H19NO2 > (9100) 233.310394287109 > (9100) HCl > (9100) 114 > (9100) D > (9100) 9 > (9100) MyriaScreenII > (9100) http://myriascreen.com/ > (9100) N12C(Cc3cc(O)c(cc3)O)CC(CC2)CC1 > (9100) 4-(quinuclidin-2-ylmethyl)benzene-1,2-diol > (9100) 3 > (9100) 4 > (9100) 4 > (9100) -3.87308311462402 > (9100) 3.1268310546875 > (9100) 2 > (9100) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.8500 0.8800 0.0000 C 0 0 0 0 0 0 -2.7600 0.4500 0.0000 C 0 0 0 0 0 0 -3.4300 1.2100 0.0000 O 0 0 0 0 0 0 -2.9400 2.1000 0.0000 N 0 0 0 0 0 0 -1.9600 1.8700 0.0000 C 0 0 0 0 0 0 -1.2000 2.5300 0.0000 C 0 0 0 0 0 0 -2.8300 -0.5000 0.0000 N 0 0 0 0 0 0 -2.0300 -1.0900 0.0000 C 0 0 0 0 0 0 -1.1200 -0.7000 0.0000 C 0 0 0 0 0 0 -1.0200 0.2900 0.0000 C 0 0 0 0 0 0 -0.1000 0.7400 0.0000 C 0 0 0 0 0 0 0.7000 0.1600 0.0000 N 0 0 0 0 0 0 1.6100 0.5600 0.0000 C 0 0 0 0 0 0 1.7000 1.5400 0.0000 C 0 0 0 0 0 0 2.6000 1.9600 0.0000 C 0 0 0 0 0 0 3.4300 1.4100 0.0000 C 0 0 0 0 0 0 3.3400 0.4200 0.0000 C 0 0 0 0 0 0 2.4400 -0.0100 0.0000 C 0 0 0 0 0 0 -0.0100 1.7300 0.0000 O 0 0 0 0 0 0 -2.1300 -2.1200 0.0000 C 0 0 0 0 0 0 -3.0400 -2.5300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 2 0 8 9 1 0 8 20 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 19 2 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 20 21 1 0 M END > (9101) ST092531 > (9101) C16H15N3O2 > (9101) 281.314117431641 > (9101) > (9101) 114 > (9101) E > (9101) 9 > (9101) MyriaScreenII > (9101) http://myriascreen.com/ > (9101) c12c(onc2C)nc(cc1C(Nc1ccccc1)=O)CC > (9101) (6-ethyl-3-methylisoxazolo[5,4-b]pyridin-4-yl)-N-benzamide > (9101) 5 > (9101) 4 > (9101) 2 > (9101) -4.15151834487915 > (9101) 3.03650331497192 > (9101) 2 > (9101) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.2200 0.8800 0.0000 C 0 0 0 0 0 0 -3.1300 0.4500 0.0000 C 0 0 0 0 0 0 -3.7900 1.2100 0.0000 O 0 0 0 0 0 0 -3.3000 2.1000 0.0000 N 0 0 0 0 0 0 -2.3200 1.8700 0.0000 C 0 0 0 0 0 0 -1.5600 2.5300 0.0000 C 0 0 0 0 0 0 -3.1900 -0.5000 0.0000 N 0 0 0 0 0 0 -2.3900 -1.0900 0.0000 C 0 0 0 0 0 0 -1.4800 -0.7000 0.0000 C 0 0 0 0 0 0 -1.3900 0.2900 0.0000 C 0 0 0 0 0 0 -0.4700 0.7400 0.0000 C 0 0 0 0 0 0 0.3400 0.1600 0.0000 N 0 0 0 0 0 0 1.2500 0.5600 0.0000 C 0 0 0 0 0 0 2.0700 -0.0200 0.0000 C 0 0 0 0 0 0 2.0100 -1.0200 0.0000 C 0 0 0 0 0 0 2.8300 -1.5800 0.0000 C 0 0 0 0 0 0 3.7400 -1.1300 0.0000 C 0 0 0 0 0 0 3.7900 -0.1400 0.0000 C 0 0 0 0 0 0 2.9500 0.4000 0.0000 C 0 0 0 0 0 0 1.3400 1.5400 0.0000 C 0 0 0 0 0 0 -0.3700 1.7300 0.0000 O 0 0 0 0 0 0 -2.4900 -2.1200 0.0000 C 0 0 0 0 0 0 -3.4000 -2.5300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 2 0 8 9 1 0 8 22 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 21 2 0 12 13 1 0 13 14 1 0 13 20 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 22 23 1 0 M END > (9102) ST092532 > (9102) C18H19N3O2 > (9102) 309.367889404297 > (9102) > (9102) 114 > (9102) F > (9102) 9 > (9102) MyriaScreenII > (9102) http://myriascreen.com/ > (9102) c12c(onc2C)nc(cc1C(NC(c1ccccc1)C)=O)CC > (9102) (6-ethyl-3-methylisoxazolo[5,4-b]pyridin-4-yl)-N-(phenylethyl)carboxamide > (9102) 5 > (9102) 4 > (9102) 3 > (9102) -4.56083059310913 > (9102) 3.79790592193604 > (9102) 2 > (9102) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.7700 -0.1600 0.0000 N 0 0 0 0 0 0 -0.8900 0.3400 0.0000 C 0 0 0 0 0 0 -0.0100 -0.1700 0.0000 C 0 0 0 0 0 0 0.7500 0.2500 0.0000 C 0 0 0 0 0 0 1.0900 1.1900 0.0000 C 0 0 0 0 0 0 2.0900 1.1700 0.0000 N 0 0 0 0 0 0 2.3800 0.2100 0.0000 C 0 0 0 0 0 0 1.5500 -0.3600 0.0000 C 0 0 0 0 0 0 1.6300 -1.3600 0.0000 C 0 0 0 0 0 0 2.5400 -1.7900 0.0000 C 0 0 0 0 0 0 3.3700 -1.2200 0.0000 C 0 0 0 0 0 0 3.2800 -0.2200 0.0000 C 0 0 0 0 0 0 -0.8900 1.3400 0.0000 C 0 0 0 0 0 0 -1.7500 1.8500 0.0000 O 0 0 0 0 0 0 -0.0100 1.8500 0.0000 O 0 0 0 0 0 0 -1.8800 -1.1700 0.0000 C 0 0 0 0 0 0 -2.8700 -1.3600 0.0000 C 0 0 0 0 0 0 -3.3700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6900 0.2500 0.0000 C 0 0 0 0 0 0 -2.8900 1.2400 0.0000 O 0 0 0 0 0 0 -1.1400 -1.8500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 19 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 13 15 1 0 16 17 1 0 16 21 2 0 17 18 1 0 18 19 1 0 19 20 2 0 M END > (9103) ST092535 > (9103) C15H14N2O4 > (9103) 286.287231445313 > (9103) > (9103) 114 > (9103) G > (9103) 9 > (9103) MyriaScreenII > (9103) http://myriascreen.com/ > (9103) N1(C(Cc2c[nH]c3c2cccc3)C(=O)O)C(CCC1=O)=O > (9103) 2-(2,5-dioxoazolidinyl)-3-indol-3-ylpropanoic acid > (9103) 6 > (9103) 4 > (9103) 4 > (9103) -2.90383672714233 > (9103) -0.651729345321655 > (9103) 4 > (9103) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.7100 -0.7800 0.0000 C 0 0 0 0 0 0 0.1600 -1.2800 0.0000 N 0 0 0 0 0 0 1.0200 -0.7800 0.0000 C 0 0 0 0 0 0 1.0200 0.2200 0.0000 C 0 0 0 0 0 0 0.1600 0.7200 0.0000 C 0 0 0 0 0 0 0.1600 1.7200 0.0000 C 0 0 0 0 0 0 -0.7200 2.2000 0.0000 F 0 0 0 0 0 0 1.0200 2.2300 0.0000 F 0 0 0 0 0 0 -0.7100 0.2200 0.0000 N 0 0 0 0 0 0 -1.6600 0.5200 0.0000 N 0 0 0 0 0 0 -2.2500 -0.2800 0.0000 C 0 0 0 0 0 0 -3.2500 -0.2800 0.0000 C 0 0 0 0 0 0 -3.7500 0.5800 0.0000 C 0 0 0 0 0 0 -4.7500 0.5800 0.0000 C 0 0 0 0 0 0 -5.2500 -0.2800 0.0000 O 0 0 0 0 0 0 -5.2500 1.4500 0.0000 O 0 0 0 0 0 0 -1.6600 -1.0900 0.0000 N 0 0 0 0 0 0 1.9000 -1.2800 0.0000 C 0 0 0 0 0 0 2.7100 -0.6900 0.0000 C 0 0 0 0 0 0 2.7100 0.3100 0.0000 C 0 0 0 0 0 0 3.5200 -1.2800 0.0000 N 0 0 0 0 0 0 4.3800 -0.7800 0.0000 C 0 0 0 0 0 0 5.2500 -1.2800 0.0000 C 0 0 0 0 0 0 3.2100 -2.2300 0.0000 N 0 0 0 0 0 0 2.2100 -2.2300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 17 2 0 2 3 2 0 3 4 1 0 3 18 1 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 1 0 6 8 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 17 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 18 19 2 0 18 25 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 24 1 0 22 23 1 0 24 25 2 0 M END > (9104) ST092540 > (9104) C15H16F2N6O2 > (9104) 350.328094482422 > (9104) > (9104) 114 > (9104) H > (9104) 9 > (9104) MyriaScreenII > (9104) http://myriascreen.com/ > (9104) c12nc(cc(n1nc(n2)CCC(O)=O)C(F)F)c1cnn(c1C)CC > (9104) 3-[7-(difluoromethyl)-5-(1-ethyl-5-methylpyrazol-4-yl)-8-hydro-1,2,4-triazolo[ 1,5-a]pyrimidin-2-yl]propanoic acid > (9104) 8 > (9104) 4 > (9104) 7 > (9104) -3.90835857391357 > (9104) 1.85556483268738 > (9104) 2 > (9104) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.0000 1.7300 0.0000 C 0 0 0 0 0 0 -2.5000 0.8600 0.0000 N 0 0 0 0 0 0 -2.0000 0.0000 0.0000 N 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.5000 0.8600 0.0000 N 0 0 0 0 0 0 -1.0000 1.7300 0.0000 C 0 0 0 0 0 0 0.5000 0.8600 0.0000 C 0 0 0 0 0 0 1.0000 1.7300 0.0000 C 0 0 0 0 0 0 2.0000 1.7300 0.0000 C 0 0 0 0 0 0 2.5000 2.6000 0.0000 C 0 0 0 0 0 0 3.5000 2.6000 0.0000 C 0 0 0 0 0 0 4.0000 1.7300 0.0000 C 0 0 0 0 0 0 3.5000 0.8600 0.0000 C 0 0 0 0 0 0 2.5000 0.8600 0.0000 C 0 0 0 0 0 0 -2.5000 -0.8700 0.0000 C 0 0 0 0 0 0 -2.0000 -1.7300 0.0000 C 0 0 0 0 0 0 -2.5000 -2.6000 0.0000 C 0 0 0 0 0 0 -3.5000 -2.6000 0.0000 C 0 0 0 0 0 0 -4.0000 -1.7300 0.0000 C 0 0 0 0 0 0 -3.5000 -0.8700 0.0000 C 0 0 0 0 0 0 -4.0000 -3.4600 0.0000 Cl 0 0 0 0 0 0 -2.5000 2.6000 0.0000 N 0 0 0 0 0 0 -2.0000 3.4600 0.0000 O 0 0 0 0 0 0 -3.5000 2.6000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 22 23 1 0 22 24 2 0 M CHG 2 22 1 23 -1 M END > (9105) ST092542 > (9105) C17H17ClN4O2 > (9105) 344.800445556641 > (9105) > (9105) 114 > (9105) A > (9105) 10 > (9105) MyriaScreenII > (9105) http://myriascreen.com/ > (9105) C1(=NN(c2ccc(cc2)Cl)CN(C1)CCc1ccccc1)[N+]([O-])=O > (9105) 2-(4-chlorophenyl)-6-nitro-4-(2-phenylethyl)-3H,5H-1,2,4-triazine > (9105) 6 > (9105) 4 > (9105) 2 > (9105) -4.8852162361145 > (9105) 4.52255725860596 > (9105) 2 > (9105) 0 $$$$ 12131116032D http://www.chemnavigator.com 33 38 0 0 1 0 0 0 0 0999 V2000 -0.4200 1.4400 0.0000 C 0 0 0 0 0 0 -0.4200 2.4100 0.0000 C 0 0 2 0 0 0 -1.2500 2.8900 0.0000 C 0 0 0 0 0 0 -2.0900 2.4100 0.0000 C 0 0 0 0 0 0 -2.0900 1.4400 0.0000 C 0 0 0 0 0 0 -1.2500 0.9600 0.0000 C 0 0 0 0 0 0 -1.2500 0.0000 0.0000 C 0 0 0 0 0 0 -2.0900 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9200 0.0000 0.0000 C 0 0 2 0 0 0 -2.9200 -0.9600 0.0000 H 0 0 0 0 0 0 -2.9200 0.9600 0.0000 C 0 0 2 0 0 0 -3.7500 1.4400 0.0000 C 0 0 0 0 0 0 -4.5900 0.9600 0.0000 C 0 0 0 0 0 0 -4.5900 0.0000 0.0000 C 0 0 0 0 0 0 -3.7500 -0.4800 0.0000 C 0 0 0 0 0 0 -2.9200 1.9300 0.0000 C 0 0 0 0 0 0 1.2500 2.4100 0.0000 C 0 0 0 0 0 0 1.2500 1.4400 0.0000 C 0 0 0 0 0 0 0.4200 0.9600 0.0000 C 0 0 0 0 0 0 2.0800 0.9600 0.0000 C 0 0 0 0 0 0 2.0800 0.0000 0.0000 C 0 0 0 0 0 0 1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 1.2500 -1.4400 0.0000 C 0 0 0 0 0 0 2.0800 -1.9300 0.0000 C 0 0 0 0 0 0 2.9200 -1.4400 0.0000 C 0 0 0 0 0 0 2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 3.7500 -1.9300 0.0000 O 0 0 0 0 0 0 4.5900 -1.4400 0.0000 C 0 0 0 0 0 0 2.0800 -2.8900 0.0000 O 0 0 0 0 0 0 1.2500 -3.3700 0.0000 C 0 0 0 0 0 0 0.4200 -2.8900 0.0000 O 0 0 0 0 0 0 1.7300 3.2400 0.0000 O 0 0 0 0 0 0 -0.4200 3.3700 0.0000 C 0 0 0 0 0 0 2 1 1 0 1 6 1 0 1 19 1 0 2 3 1 0 2 17 1 0 2 33 1 1 3 4 1 0 4 5 1 0 5 6 1 0 11 5 1 0 6 7 1 0 7 8 1 0 9 8 1 0 9 10 1 6 9 11 1 0 9 15 1 0 11 12 1 0 11 16 1 1 12 13 1 0 13 14 1 0 14 15 1 0 17 18 1 0 17 32 2 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 23 31 1 0 24 25 1 0 24 29 1 0 25 26 2 0 25 27 1 0 27 28 1 0 29 30 1 0 30 31 1 0 M END > (9106) ST092575 > (9106) C28H36O4 > (9106) 436.591430664063 > (9106) > (9106) 114 > (9106) B > (9106) 10 > (9106) MyriaScreenII > (9106) http://myriascreen.com/ > (9106) C1C(/C([C]2(C1C1CC[C@@H]3([C](C1CC2)(CCCC3)C))C)=O)=C\c1cc2c(c(c1)OC)OCO2 > (9106) (2S,15S,7R)-13-[(7-methoxy(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2,15-dimet hyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadecan-14-one > (9106) 4 > (9106) 3 > (9106) 2 > (9106) -6.65083932876587 > (9106) 8.56387519836426 > (9106) 4 > (9106) 0 $$$$ 12131116032D http://www.chemnavigator.com 34 39 0 0 1 0 0 0 0 0999 V2000 0.0000 1.4500 0.0000 C 0 0 0 0 0 0 0.0000 2.4100 0.0000 C 0 0 2 0 0 0 -0.8300 2.8900 0.0000 C 0 0 0 0 0 0 -1.6700 2.4100 0.0000 C 0 0 0 0 0 0 -1.6700 1.4500 0.0000 C 0 0 0 0 0 0 -0.8300 0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 0.0000 0.0000 C 0 0 0 0 0 0 -1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 0.0000 0.0000 C 0 0 2 0 0 0 -2.5000 -0.9600 0.0000 H 0 0 0 0 0 0 -2.5000 0.9600 0.0000 C 0 0 2 0 0 0 -3.3400 1.4500 0.0000 C 0 0 0 0 0 0 -4.1700 0.9600 0.0000 C 0 0 0 0 0 0 -4.1700 0.0000 0.0000 C 0 0 0 0 0 0 -3.3400 -0.4800 0.0000 C 0 0 0 0 0 0 -5.0100 0.4800 0.0000 O 0 0 0 0 0 0 -2.5000 1.9300 0.0000 C 0 0 0 0 0 0 1.6700 2.4100 0.0000 C 0 0 0 0 0 0 1.6700 1.4500 0.0000 C 0 0 0 0 0 0 0.8300 0.9600 0.0000 C 0 0 0 0 0 0 2.5000 0.9600 0.0000 C 0 0 0 0 0 0 2.5000 0.0000 0.0000 C 0 0 0 0 0 0 1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 1.6700 -1.4500 0.0000 C 0 0 0 0 0 0 2.5000 -1.9300 0.0000 C 0 0 0 0 0 0 3.3400 -1.4500 0.0000 C 0 0 0 0 0 0 3.3400 -0.4800 0.0000 C 0 0 0 0 0 0 4.1700 -1.9300 0.0000 O 0 0 0 0 0 0 5.0100 -1.4500 0.0000 C 0 0 0 0 0 0 2.5000 -2.8900 0.0000 O 0 0 0 0 0 0 1.6700 -3.3700 0.0000 C 0 0 0 0 0 0 0.8300 -2.8900 0.0000 O 0 0 0 0 0 0 2.1500 3.2500 0.0000 O 0 0 0 0 0 0 0.0000 3.3700 0.0000 C 0 0 0 0 0 0 2 1 1 0 1 6 1 0 1 20 1 0 2 3 1 0 2 18 1 0 2 34 1 1 3 4 1 0 4 5 1 0 5 6 1 0 11 5 1 0 6 7 1 0 7 8 1 0 9 8 1 0 9 10 1 6 9 11 1 0 9 15 1 0 11 12 1 0 11 17 1 1 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 18 19 1 0 18 33 2 0 19 20 1 0 19 21 2 0 21 22 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 24 32 1 0 25 26 1 0 25 30 1 0 26 27 2 0 26 28 1 0 28 29 1 0 30 31 1 0 31 32 1 0 M END > (9107) ST092576 > (9107) C28H36O5 > (9107) 452.590850830078 > (9107) > (9107) 114 > (9107) C > (9107) 10 > (9107) MyriaScreenII > (9107) http://myriascreen.com/ > (9107) C1C(/C([C]2(C1C1CC[C@@H]3([C](C1CC2)(CCC(C3)O)C))C)=O)=C\c1cc2c(c(c1)OC)OCO2 > (9107) (2S,7S,15S)-5-hydroxy-13-[(7-methoxy(2H-benzo[d]1,3-dioxolen-5-yl))methylene]- 2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadecan-14-one > (9107) 5 > (9107) 3 > (9107) 3 > (9107) -6.20804262161255 > (9107) 7.15658569335938 > (9107) 5 > (9107) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 38 0 0 1 0 0 0 0 0999 V2000 0.0000 1.4400 0.0000 C 0 0 0 0 0 0 0.0000 2.4100 0.0000 C 0 0 2 0 0 0 -0.8300 2.8900 0.0000 C 0 0 0 0 0 0 -1.6700 2.4100 0.0000 C 0 0 0 0 0 0 -1.6700 1.4400 0.0000 C 0 0 0 0 0 0 -0.8300 0.9600 0.0000 C 0 0 0 0 0 0 -0.8300 0.0000 0.0000 C 0 0 0 0 0 0 -1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 -2.5000 0.0000 0.0000 C 0 0 0 0 0 0 -2.5000 0.9600 0.0000 C 0 0 2 0 0 0 -3.3400 1.4400 0.0000 C 0 0 0 0 0 0 -4.1700 0.9600 0.0000 C 0 0 0 0 0 0 -4.1700 0.0000 0.0000 C 0 0 0 0 0 0 -3.3400 -0.4800 0.0000 C 0 0 0 0 0 0 -5.0000 0.4800 0.0000 O 0 0 0 0 0 0 -2.5000 1.9300 0.0000 C 0 0 0 0 0 0 1.6700 2.4100 0.0000 C 0 0 0 0 0 0 1.6700 1.4400 0.0000 C 0 0 0 0 0 0 0.8300 0.9600 0.0000 C 0 0 0 0 0 0 2.5000 0.9600 0.0000 C 0 0 0 0 0 0 2.5000 0.0000 0.0000 C 0 0 0 0 0 0 1.6700 -0.4800 0.0000 C 0 0 0 0 0 0 1.6700 -1.4400 0.0000 C 0 0 0 0 0 0 2.5000 -1.9300 0.0000 C 0 0 0 0 0 0 3.3400 -1.4400 0.0000 C 0 0 0 0 0 0 3.3400 -0.4800 0.0000 C 0 0 0 0 0 0 4.1700 -1.9300 0.0000 O 0 0 0 0 0 0 5.0000 -1.4400 0.0000 C 0 0 0 0 0 0 2.5000 -2.8900 0.0000 O 0 0 0 0 0 0 1.6700 -3.3700 0.0000 C 0 0 0 0 0 0 0.8300 -2.8900 0.0000 O 0 0 0 0 0 0 2.1500 3.2400 0.0000 O 0 0 0 0 0 0 0.0000 3.3700 0.0000 C 0 0 0 0 0 0 2 1 1 0 1 6 1 0 1 19 1 0 2 3 1 0 2 17 1 0 2 33 1 1 3 4 1 0 4 5 1 0 5 6 1 0 10 5 1 0 6 7 1 0 7 8 1 0 8 9 2 0 10 9 1 0 9 14 1 0 10 11 1 0 10 16 1 1 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 17 18 1 0 17 32 2 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 23 31 1 0 24 25 1 0 24 29 1 0 25 26 2 0 25 27 1 0 27 28 1 0 29 30 1 0 30 31 1 0 M END > (9108) ST092577 > (9108) C28H34O5 > (9108) 450.574951171875 > (9108) > (9108) 114 > (9108) D > (9108) 10 > (9108) MyriaScreenII > (9108) http://myriascreen.com/ > (9108) C1C(/C([C]2(C1C1CC=C3[C](C1CC2)(CCC(C3)O)C)C)=O)=C\c1cc2c(c(c1)OC)OCO2 > (9108) (15S,2R)-5-hydroxy-13-[(7-methoxy(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2,1 5-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-7-en-14-one > (9108) 5 > (9108) 3 > (9108) 3 > (9108) -6.11572885513306 > (9108) 6.86646032333374 > (9108) 5 > (9108) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 38 0 0 0 0 0 0 0 0999 V2000 0.4200 1.4500 0.0000 C 0 0 0 0 0 0 0.4200 2.4100 0.0000 C 0 0 0 0 0 0 -0.4200 2.8900 0.0000 C 0 0 0 0 0 0 -1.2500 2.4100 0.0000 C 0 0 0 0 0 0 -1.2500 1.4500 0.0000 C 0 0 0 0 0 0 -0.4200 0.9600 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -1.2500 -0.4800 0.0000 C 0 0 0 0 0 0 -2.0900 0.0000 0.0000 C 0 0 0 0 0 0 -2.0900 0.9600 0.0000 C 0 0 0 0 0 0 -2.9200 1.4500 0.0000 C 0 0 0 0 0 0 -3.7500 0.9600 0.0000 C 0 0 0 0 0 0 -3.7500 0.0000 0.0000 C 0 0 0 0 0 0 -2.9200 -0.4800 0.0000 C 0 0 0 0 0 0 -4.5900 0.4800 0.0000 O 0 0 0 0 0 0 -2.0900 1.9300 0.0000 C 0 0 0 0 0 0 2.0800 2.4100 0.0000 C 0 0 0 0 0 0 2.0800 1.4500 0.0000 C 0 0 0 0 0 0 1.2500 0.9600 0.0000 C 0 0 0 0 0 0 2.9200 0.9600 0.0000 C 0 0 0 0 0 0 2.9200 0.0000 0.0000 C 0 0 0 0 0 0 2.0800 -0.4800 0.0000 C 0 0 0 0 0 0 2.0800 -1.4400 0.0000 C 0 0 0 0 0 0 2.9200 -1.9300 0.0000 C 0 0 0 0 0 0 3.7500 -1.4400 0.0000 C 0 0 0 0 0 0 3.7500 -0.4800 0.0000 C 0 0 0 0 0 0 4.5900 -2.8900 0.0000 O 0 0 0 0 0 0 3.7500 -3.3700 0.0000 C 0 0 0 0 0 0 2.9200 -2.8900 0.0000 O 0 0 0 0 0 0 1.2500 -1.9300 0.0000 O 0 0 0 0 0 0 0.4100 -1.4400 0.0000 C 0 0 0 0 0 0 2.9200 1.9300 0.0000 O 0 0 0 0 0 0 0.4200 3.3700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 1 0 2 3 1 0 2 17 1 0 2 33 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 10 16 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 17 18 1 0 17 32 1 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 23 30 1 0 24 25 1 0 24 29 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 30 31 1 0 M END > (9109) ST092578 > (9109) C28H38O5 > (9109) 454.606719970703 > (9109) > (9109) 114 > (9109) E > (9109) 10 > (9109) MyriaScreenII > (9109) http://myriascreen.com/ > (9109) C1C(/C(C2(C1C1CCC3C(C1CC2)(CCC(C3)O)C)C)O)=C\c1cc(c2c(c1)OCO2)OC > (9109) 13-[(7-methoxy(2H-benzo[d]1,3-dioxolan-5-yl))methylene]-2,15-dimethyltetracycl o[8.7.0.0<2,7>.0<11,15>]heptadecane-5,14-diol > (9109) 5 > (9109) 3 > (9109) 4 > (9109) -6.23835229873657 > (9109) 7.42110300064087 > (9109) 5 > (9109) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 1.3000 -0.2600 0.0000 N 0 0 0 0 0 0 2.1700 0.2400 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7600 0.0000 N 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.2400 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.2900 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 2.7500 0.0000 C 0 0 0 0 0 0 2.1700 3.2500 0.0000 C 0 0 0 0 0 0 2.1700 4.2400 0.0000 C 0 0 0 0 0 0 3.0300 4.7400 0.0000 C 0 0 0 0 0 0 3.0400 1.7500 0.0000 O 0 0 0 0 0 0 3.0300 -0.2700 0.0000 O 0 0 0 0 0 0 1.3000 -1.2600 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 0.4200 -2.7600 0.0000 N 0 0 0 0 0 0 -0.4400 -3.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -2.7400 0.0000 C 0 0 0 0 0 0 -2.1700 -3.2400 0.0000 C 0 0 0 0 0 0 -2.1700 -4.2400 0.0000 C 0 0 0 0 0 0 -1.3000 -4.7400 0.0000 C 0 0 0 0 0 0 -0.4400 -4.2400 0.0000 C 0 0 0 0 0 0 -3.0400 -4.7400 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 3 15 2 0 4 5 1 0 4 11 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 17 18 1 0 18 19 1 0 18 27 2 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 M END > (9110) ST092614 > (9110) C21H23N3O3 > (9110) 365.432037353516 > (9110) > (9110) 114 > (9110) F > (9110) 10 > (9110) MyriaScreenII > (9110) http://myriascreen.com/ > (9110) n1(c(c(=O)n(c2c1cccc2)CCCC)=O)CC(Nc1ccc(cc1)C)=O > (9110) 2-(4-butyl-2,3-dioxo(1,4-dihydroquinoxalinyl))-N-(4-methylphenyl)acetamide > (9110) 6 > (9110) 4 > (9110) 5 > (9110) -4.80375480651855 > (9110) 3.8262665271759 > (9110) 3 > (9110) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.3300 -0.0200 0.0000 C 0 0 0 0 0 0 -0.5800 -0.4300 0.0000 C 0 0 0 0 0 0 -0.4800 -1.4200 0.0000 C 0 0 0 0 0 0 0.5000 -1.6300 0.0000 N 0 0 0 0 0 0 1.0000 -0.7600 0.0000 C 0 0 0 0 0 0 2.0000 -0.6600 0.0000 C 0 0 0 0 0 0 -1.4400 0.0700 0.0000 C 0 0 0 0 0 0 -1.4500 1.0700 0.0000 C 0 0 0 0 0 0 -2.3200 1.5700 0.0000 C 0 0 0 0 0 0 -3.1800 1.0700 0.0000 C 0 0 0 0 0 0 -3.1800 0.0700 0.0000 C 0 0 0 0 0 0 -2.3100 -0.4300 0.0000 C 0 0 0 0 0 0 0.5300 0.9600 0.0000 C 0 0 0 0 0 0 -0.2100 1.6300 0.0000 O 0 0 0 0 0 0 1.4800 1.2700 0.0000 O 0 0 0 0 0 0 2.2300 0.6000 0.0000 C 0 0 0 0 0 0 3.1800 0.9200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 13 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 M END > (9111) ST092633 > (9111) C14H15NO2 > (9111) 229.27864074707 > (9111) > (9111) 114 > (9111) G > (9111) 10 > (9111) MyriaScreenII > (9111) http://myriascreen.com/ > (9111) c1(c(c[nH]c1C)c1ccccc1)C(=O)OCC > (9111) ethyl 2-methyl-4-phenylpyrrole-3-carboxylate > (9111) 3 > (9111) 4 > (9111) 3 > (9111) -4.20995473861694 > (9111) 4.06771326065063 > (9111) 2 > (9111) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.1100 -0.3700 0.0000 C 0 0 0 0 0 0 -1.6900 -1.1900 0.0000 O 0 0 0 0 0 0 -2.6500 -0.8800 0.0000 C 0 0 0 0 0 0 -2.6600 0.1200 0.0000 C 0 0 0 0 0 0 -1.7000 0.4400 0.0000 C 0 0 0 0 0 0 -3.5200 0.6200 0.0000 C 0 0 0 0 0 0 -4.3800 0.1200 0.0000 C 0 0 0 0 0 0 -4.3800 -0.8800 0.0000 C 0 0 0 0 0 0 -3.5200 -1.3800 0.0000 C 0 0 0 0 0 0 -0.1100 -0.3600 0.0000 C 0 0 0 0 0 0 0.3900 0.5100 0.0000 N 0 0 0 0 0 0 1.3900 0.5100 0.0000 C 0 0 0 0 0 0 1.8900 -0.3600 0.0000 C 0 0 0 0 0 0 2.8800 -0.3400 0.0000 C 0 0 0 0 0 0 3.3800 0.5200 0.0000 C 0 0 0 0 0 0 2.8700 1.3800 0.0000 C 0 0 0 0 0 0 1.8800 1.3700 0.0000 C 0 0 0 0 0 0 4.3800 0.5300 0.0000 C 0 0 0 0 0 0 0.4000 -1.2300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 10 1 0 2 3 1 0 3 4 1 0 3 9 2 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 10 19 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (9112) ST092659 > (9112) C16H13NO2 > (9112) 251.284759521484 > (9112) > (9112) 114 > (9112) H > (9112) 10 > (9112) MyriaScreenII > (9112) http://myriascreen.com/ > (9112) c1(oc2ccccc2c1)C(Nc1ccc(cc1)C)=O > (9112) benzo[d]furan-2-yl-N-(4-methylphenyl)carboxamide > (9112) 3 > (9112) 4 > (9112) 1 > (9112) -4.34077882766724 > (9112) 4.10000610351563 > (9112) 2 > (9112) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.8600 -0.3700 0.0000 C 0 0 0 0 0 0 -3.4400 -1.1900 0.0000 O 0 0 0 0 0 0 -4.4000 -0.8800 0.0000 C 0 0 0 0 0 0 -4.4100 0.1200 0.0000 C 0 0 0 0 0 0 -3.4500 0.4400 0.0000 C 0 0 0 0 0 0 -5.2700 0.6200 0.0000 C 0 0 0 0 0 0 -6.1300 0.1200 0.0000 C 0 0 0 0 0 0 -6.1300 -0.8800 0.0000 C 0 0 0 0 0 0 -5.2700 -1.3800 0.0000 C 0 0 0 0 0 0 -1.8500 -0.3700 0.0000 C 0 0 0 0 0 0 -1.3600 0.5000 0.0000 N 0 0 0 0 0 0 -0.3600 0.5000 0.0000 C 0 0 0 0 0 0 0.1400 -0.3600 0.0000 C 0 0 0 0 0 0 1.1400 -0.3500 0.0000 C 0 0 0 0 0 0 1.6300 0.5200 0.0000 C 0 0 0 0 0 0 2.6300 0.5300 0.0000 C 0 0 0 0 0 0 3.1400 -0.3300 0.0000 C 0 0 0 0 0 0 4.1400 -0.3300 0.0000 C 0 0 0 0 0 0 4.6400 -1.1900 0.0000 N 0 0 0 0 0 0 5.6400 -1.1800 0.0000 C 0 0 0 0 0 0 6.1300 -0.3200 0.0000 C 0 0 0 0 0 0 5.6200 0.5500 0.0000 C 0 0 0 0 0 0 4.6200 0.5400 0.0000 C 0 0 0 0 0 0 1.1300 1.3800 0.0000 C 0 0 0 0 0 0 0.1300 1.3700 0.0000 C 0 0 0 0 0 0 -1.3500 -1.2300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 10 1 0 2 3 1 0 3 4 1 0 3 9 2 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 10 26 2 0 11 12 1 0 12 13 2 0 12 25 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 24 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 25 2 0 M END > (9113) ST092664 > (9113) C22H18N2O2 > (9113) 342.397186279297 > (9113) > (9113) 114 > (9113) A > (9113) 11 > (9113) MyriaScreenII > (9113) http://myriascreen.com/ > (9113) c1(oc2ccccc2c1)C(Nc1ccc(cc1)CCc1ncccc1)=O > (9113) benzo[d]furan-2-yl-N-[4-(2-(2-pyridyl)ethyl)phenyl]carboxamide > (9113) 4 > (9113) 4 > (9113) 3 > (9113) -5.03483104705811 > (9113) 4.75547885894775 > (9113) 2 > (9113) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.8300 1.4500 0.0000 C 0 0 0 0 0 0 1.4100 0.6700 0.0000 C 0 0 0 0 0 0 0.8300 -0.1300 0.0000 N 0 0 0 0 0 0 -0.0900 0.1700 0.0000 C 0 0 0 0 0 0 -0.0900 1.1500 0.0000 C 0 0 0 0 0 0 -0.9400 1.6400 0.0000 C 0 0 0 0 0 0 -1.7900 1.1500 0.0000 C 0 0 0 0 0 0 -1.7900 0.1700 0.0000 C 0 0 0 0 0 0 -0.9400 -0.3100 0.0000 C 0 0 0 0 0 0 1.1300 -1.0500 0.0000 C 0 0 0 0 0 0 0.4800 -1.7800 0.0000 C 0 0 0 0 0 0 0.7800 -2.7100 0.0000 C 0 0 0 0 0 0 0.1300 -3.4300 0.0000 C 0 0 0 0 0 0 0.4400 -4.3500 0.0000 O 0 0 0 0 0 0 1.4000 -4.5500 0.0000 C 0 0 0 0 0 0 -0.8200 -3.2300 0.0000 C 0 0 0 0 0 0 -1.1200 -2.3000 0.0000 C 0 0 0 0 0 0 -0.4700 -1.5800 0.0000 C 0 0 0 0 0 0 1.1300 2.3900 0.0000 C 0 0 0 0 0 0 2.0800 2.6100 0.0000 C 0 0 0 0 0 0 2.7500 1.8800 0.0000 N 0 0 0 0 0 0 3.7000 2.1100 0.0000 C 0 0 0 0 0 0 4.3600 1.3900 0.0000 C 0 0 0 0 0 0 3.9800 3.0300 0.0000 C 0 0 0 0 0 0 2.3700 3.5300 0.0000 O 0 0 0 0 0 0 0.4600 3.1000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 11 18 2 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 2 0 17 18 1 0 19 20 1 0 19 26 2 0 20 21 1 0 20 25 2 0 21 22 1 0 22 23 1 0 22 24 1 0 23 24 1 0 M END > (9114) ST092675 > (9114) C21H20N2O3 > (9114) 348.401489257813 > (9114) > (9114) 114 > (9114) B > (9114) 11 > (9114) MyriaScreenII > (9114) http://myriascreen.com/ > (9114) c1(cn(Cc2cc(OC)ccc2)c2c1cccc2)C(C(NC1CC1)=O)=O > (9114) N-cyclopropyl-2-{1-[(3-methoxyphenyl)methyl]indol-3-yl}-2-oxoacetamide > (9114) 5 > (9114) 4 > (9114) 6 > (9114) -5.05713081359863 > (9114) 4.86109161376953 > (9114) 3 > (9114) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 0.0100 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.5100 0.0000 N 0 0 0 0 0 0 0.8600 2.5100 0.0000 C 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 1.7300 3.0100 0.0000 C 0 0 0 0 0 0 0.0100 -0.0100 0.0000 C 0 0 0 0 0 0 -0.8600 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8500 -1.5100 0.0000 N 0 0 0 0 0 0 0.0100 -2.0100 0.0000 C 0 0 0 0 0 0 0.8700 -1.5100 0.0000 O 0 0 0 0 0 0 0.0100 -3.0100 0.0000 C 0 0 0 0 0 0 -1.7300 -0.0100 0.0000 C 0 0 0 0 0 0 -1.7200 0.9900 0.0000 C 0 0 0 0 0 0 -0.8600 1.4900 0.0000 C 0 0 0 0 0 0 -0.8700 2.4900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 14 2 0 2 3 1 0 3 4 2 0 3 5 1 0 6 7 2 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 2 0 9 11 1 0 12 13 2 0 13 14 1 0 14 15 1 0 M END > (9115) ST092676 > (9115) C10H12N2O3 > (9115) 208.21696472168 > (9115) > (9115) 114 > (9115) C > (9115) 11 > (9115) MyriaScreenII > (9115) http://myriascreen.com/ > (9115) c1(NC(=O)C)cc(NC(=O)C)ccc1O > (9115) N-[5-(acetylamino)-2-hydroxyphenyl]acetamide > (9115) 5 > (9115) 4 > (9115) 1 > (9115) -2.4961519241333 > (9115) -0.195637285709381 > (9115) 3 > (9115) 3 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5100 0.0000 C 0 0 0 0 0 0 0.8700 0.0100 0.0000 C 0 0 0 0 0 0 1.7300 0.5100 0.0000 C 0 0 0 0 0 0 2.6000 0.0100 0.0000 O 0 0 0 0 0 0 3.4600 0.5000 0.0000 C 0 0 0 0 0 0 1.7400 1.5100 0.0000 O 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -2.5900 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8600 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 12 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 13 1 0 11 12 2 0 M END > (9116) ST092690 > (9116) C10H12O3 > (9116) 180.203475952148 > (9116) > (9116) 114 > (9116) D > (9116) 11 > (9116) MyriaScreenII > (9116) http://myriascreen.com/ > (9116) c1(ccc(cc1)O)CCC(OC)=O > (9116) methyl 3-(4-hydroxyphenyl)propanoate > (9116) 3 > (9116) 4 > (9116) 4 > (9116) -3.23585319519043 > (9116) 1.9643087387085 > (9116) 3 > (9116) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 11 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0400 0.0000 C 0 0 0 0 0 0 0.0000 -0.9100 0.0000 C 0 0 0 0 0 0 1.6300 -0.9100 0.0000 N 0 0 0 0 0 0 1.6300 0.0400 0.0000 C 0 0 0 0 0 0 0.8100 0.5100 0.0000 N 0 0 0 0 0 0 -0.8100 -1.3900 0.0000 N 0 0 0 0 0 0 -1.6300 -0.9100 0.0000 C 0 0 0 0 0 0 -1.6300 0.0400 0.0000 N 0 0 0 0 0 0 -0.8100 0.5100 0.0000 C 0 0 0 0 0 0 -0.8100 1.3900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 6 1 0 3 4 2 0 4 5 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 M END > (9117) ST092696 > (9117) C6H6N4 > (9117) 134.140594482422 > (9117) > (9117) 114 > (9117) E > (9117) 11 > (9117) MyriaScreenII > (9117) http://myriascreen.com/ > (9117) c12c(nc[nH]1)ncnc2C > (9117) 6-methylpurine > (9117) 4 > (9117) 4 > (9117) 0 > (9117) -2.4823305606842 > (9117) -0.173803687095642 > (9117) 0 > (9117) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 2.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 0.8700 -2.2500 0.0000 O 0 0 0 0 0 0 1.7300 -0.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 13 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 9 11 1 0 M END > (9118) ST092715 > (9118) C11H14O2 > (9118) 178.23095703125 > (9118) > (9118) 114 > (9118) F > (9118) 11 > (9118) MyriaScreenII > (9118) http://myriascreen.com/ > (9118) C(C(c1ccccc1)C(C)C)(=O)O > (9118) 3-methyl-2-phenylbutanoic acid > (9118) 2 > (9118) 4 > (9118) 3 > (9118) -3.64570593833923 > (9118) 3.21714735031128 > (9118) 2 > (9118) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 39 0 0 0 0 0 0 0 0999 V2000 1.0700 -1.5400 0.0000 C 0 0 0 0 0 0 1.8400 -2.0400 0.0000 N 0 0 0 0 0 0 2.6700 -1.6000 0.0000 C 0 0 0 0 0 0 2.7200 -0.6700 0.0000 C 0 0 0 0 0 0 1.9400 -0.1700 0.0000 C 0 0 0 0 0 0 1.1200 -0.6100 0.0000 N 0 0 0 0 0 0 2.0000 0.8200 0.0000 C 0 0 0 0 0 0 1.1800 1.3600 0.0000 C 0 0 0 0 0 0 1.1800 2.4100 0.0000 C 0 0 0 0 0 0 2.0600 2.8400 0.0000 C 0 0 0 0 0 0 2.9000 2.2700 0.0000 C 0 0 0 0 0 0 2.8100 1.2300 0.0000 C 0 0 0 0 0 0 2.1000 3.8400 0.0000 F 0 0 0 0 0 0 3.5000 -2.1400 0.0000 C 0 0 0 0 0 0 4.3200 -2.6700 0.0000 F 0 0 0 0 0 0 4.0400 -1.3000 0.0000 F 0 0 0 0 0 0 2.9700 -2.9700 0.0000 F 0 0 0 0 0 0 0.9700 -3.4000 0.0000 N 0 0 0 0 0 0 0.1900 -2.9000 0.0000 C 0 0 0 0 0 0 0.2400 -1.9700 0.0000 C 0 0 0 0 0 0 -0.6200 -1.4200 0.0000 C 0 0 0 0 0 0 -1.5100 -1.9100 0.0000 N 0 0 0 0 0 0 -2.4100 -1.3900 0.0000 C 0 0 0 0 0 0 -3.3800 -1.1800 0.0000 C 0 0 0 0 0 0 -4.3100 -1.1400 0.0000 C 0 0 0 0 0 0 -5.0100 -0.4300 0.0000 C 0 0 0 0 0 0 -5.8000 -1.0900 0.0000 C 0 0 0 0 0 0 -4.9100 -1.0500 0.0000 C 0 0 0 0 0 0 -4.2500 -1.7900 0.0000 C 0 0 0 0 0 0 -4.5100 -0.1000 0.0000 C 0 0 0 0 0 0 -3.6900 0.5500 0.0000 C 0 0 0 0 0 0 -3.0100 -0.3000 0.0000 C 0 0 0 0 0 0 -4.6300 0.5400 0.0000 C 0 0 0 0 0 0 -0.6100 -0.3900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 20 2 0 2 3 1 0 2 18 1 0 3 4 2 0 3 14 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 14 15 1 0 14 16 1 0 14 17 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 21 34 2 0 22 23 1 0 23 24 1 0 24 25 1 0 24 29 1 0 24 32 1 0 25 26 1 0 26 27 1 0 26 33 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 M END > (9119) ST092749 > (9119) C25H24F4N4O > (9119) 472.485534667969 > (9119) > (9119) 114 > (9119) G > (9119) 11 > (9119) MyriaScreenII > (9119) http://myriascreen.com/ > (9119) c12n(c(C(F)(F)F)cc(n2)c2ccc(cc2)F)ncc1C(NCC12CC3CC(C2)CC(C1)C3)=O > (9119) N-(adamantanylmethyl)[5-(4-fluorophenyl)-7-(trifluoromethyl)(8-hydropyrazolo[1 ,5-a]pyrimidin-3-yl)]carboxamide > (9119) 5 > (9119) 3 > (9119) 2 > (9119) -6.01659965515137 > (9119) 6.85839891433716 > (9119) 1 > (9119) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.5400 0.3900 0.0000 C 0 0 0 0 0 0 -1.2300 -0.3300 0.0000 C 0 0 0 0 0 0 -0.9800 -1.3000 0.0000 C 0 0 0 0 0 0 -0.0300 -1.5600 0.0000 N 0 0 0 0 0 0 0.6900 -0.8500 0.0000 C 0 0 0 0 0 0 1.6600 -1.1100 0.0000 C 0 0 0 0 0 0 2.4500 -0.5400 0.0000 O 0 0 0 0 0 0 3.2300 -1.1000 0.0000 C 0 0 0 0 0 0 2.9300 -2.0700 0.0000 C 0 0 0 0 0 0 1.9500 -2.0400 0.0000 C 0 0 0 0 0 0 4.1800 -0.8000 0.0000 C 0 0 0 0 0 0 0.4400 0.1000 0.0000 C 0 0 0 0 0 0 -1.6900 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6700 -1.7400 0.0000 C 0 0 0 0 0 0 -2.9300 -0.7700 0.0000 C 0 0 0 0 0 0 -2.2000 -0.0500 0.0000 C 0 0 0 0 0 0 -3.9200 -0.4900 0.0000 C 0 0 0 0 0 0 -4.1800 0.4600 0.0000 C 0 0 0 0 0 0 -0.7900 1.3600 0.0000 C 0 0 0 0 0 0 -0.0500 2.0700 0.0000 O 0 0 0 0 0 0 -1.7600 1.6300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 19 1 0 2 3 1 0 2 16 1 0 3 4 2 0 3 13 1 0 4 5 1 0 5 6 1 0 5 12 2 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 19 20 2 0 19 21 1 0 M END > (9120) ST092769 > (9120) C17H15NO3 > (9120) 281.31103515625 > (9120) - > (9120) 114 > (9120) H > (9120) 11 > (9120) MyriaScreenII > (9120) http://myriascreen.com/ > (9120) c1(c2c(ccc(c2)CC)nc(c2oc(C)cc2)c1)C(=O)O > (9120) 6-ethyl-2-(5-methyl(2-furyl))quinoline-4-carboxylic acid > (9120) 4 > (9120) 4 > (9120) 4 > (9120) -4.64827871322632 > (9120) 4.91018772125244 > (9120) 3 > (9120) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -3.0200 1.5700 0.0000 O 0 0 0 0 0 0 -3.0200 0.5600 0.0000 C 0 0 0 0 0 0 -3.9100 0.0400 0.0000 C 0 0 0 0 0 0 -3.9100 -0.9700 0.0000 C 0 0 0 0 0 0 -3.0200 -1.4900 0.0000 C 0 0 0 0 0 0 -2.1400 -0.9800 0.0000 C 0 0 0 0 0 0 -2.1400 0.0400 0.0000 C 0 0 0 0 0 0 -1.4500 -1.3700 0.0000 N 0 0 0 0 0 0 -0.5500 -0.8500 0.0000 C 0 0 0 0 0 0 0.3300 -1.3600 0.0000 C 0 0 0 0 0 0 1.2200 -0.8500 0.0000 N 0 0 0 0 0 0 2.4300 -0.8500 0.0000 C 0 0 0 0 0 0 2.4300 0.1700 0.0000 C 0 0 0 0 0 0 3.3100 0.6800 0.0000 C 0 0 0 0 0 0 3.3100 1.7000 0.0000 O 0 0 0 0 0 0 4.2000 0.1700 0.0000 C 0 0 0 0 0 0 4.2000 -0.8500 0.0000 C 0 0 0 0 0 0 3.3100 -1.3700 0.0000 C 0 0 0 0 0 0 4.5600 -1.4700 0.0000 C 0 0 0 0 0 0 4.8000 -0.2500 0.0000 C 0 0 0 0 0 0 -4.8000 -0.4700 0.0000 C 0 0 0 0 0 0 -4.6300 -1.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 M END > (9121) S172286 > (9121) C18H28N2O2 > (9121) 304.432586669922 > (9121) > (9121) 115 > (9121) A > (9121) 2 > (9121) MyriaScreenII > (9121) http://myriascreen.com/ > (9121) O=C1CC(CC(=C1)NCCNC1=CC(=O)CC(C1)(C)C)(C)C > (9121) 3-({2-[(5,5-dimethyl-3-oxocyclohex-1-enyl)amino]ethyl}amino)-5,5-dimethylcyclo hex-2-en-1-one > (9121) 4 > (9121) 4 > (9121) 3 > (9121) -4.01041603088379 > (9121) 2.17626547813416 > (9121) 2 > (9121) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -1.1300 0.5600 0.0000 C 0 0 0 0 0 0 -1.1300 1.5300 0.0000 O 0 0 0 0 0 0 -0.3100 0.0900 0.0000 C 0 0 0 0 0 0 -0.3100 -0.9900 0.0000 C 0 0 0 0 0 0 0.6200 -1.5300 0.0000 N 0 0 0 0 0 0 1.5500 -0.9900 0.0000 C 0 0 0 0 0 0 1.5500 0.0900 0.0000 N 0 0 0 0 0 0 0.6200 0.6200 0.0000 C 0 0 0 0 0 0 0.6200 1.3200 0.0000 O 0 0 0 0 0 0 2.2400 -1.4000 0.0000 C 0 0 0 0 0 0 -1.1900 -1.4900 0.0000 O 0 0 0 0 0 0 -2.2400 0.5600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 12 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 11 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 1 0 M END > (9122) S173029 > (9122) C6H7N3O3 > (9122) 169.139999389648 > (9122) > (9122) 115 > (9122) B > (9122) 2 > (9122) MyriaScreenII > (9122) http://myriascreen.com/ > (9122) C(=O)(c1c(nc(nc1O)C)O)N > (9122) 4,6-dihydroxy-2-methylpyrimidine-5-carboxamide > (9122) 6 > (9122) 4 > (9122) 2 > (9122) -1.55810165405273 > (9122) -2.3039665222168 > (9122) 3 > (9122) 4 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 0.5000 -1.4100 0.0000 N 0 0 0 0 0 0 -0.4200 -0.8800 0.0000 C 0 0 0 0 0 0 -0.4200 0.2000 0.0000 C 0 0 0 0 0 0 0.5000 0.7400 0.0000 C 0 0 0 0 0 0 1.4300 0.2000 0.0000 N 0 0 0 0 0 0 1.4300 -0.8800 0.0000 C 0 0 0 0 0 0 2.1800 -1.3100 0.0000 O 0 0 0 0 0 0 0.5000 1.4100 0.0000 O 0 0 0 0 0 0 -1.2600 0.6800 0.0000 O 0 0 0 0 0 0 -2.1800 0.1500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 9 10 1 0 M END > (9123) S173436 > (9123) C5H6N2O3 > (9123) 142.114318847656 > (9123) > (9123) 115 > (9123) C > (9123) 2 > (9123) MyriaScreenII > (9123) http://myriascreen.com/ > (9123) n1cc(c(nc1O)O)OC > (9123) 5-methoxypyrimidine-2,4-diol > (9123) 5 > (9123) 4 > (9123) 3 > (9123) -1.80208897590637 > (9123) -1.56532979011536 > (9123) 3 > (9123) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 15 0 0 0 0 0 0 0 0999 V2000 -0.5600 -0.4600 0.0000 N 0 0 0 0 0 0 -0.5600 0.2600 0.0000 C 0 0 0 0 0 0 0.4500 0.6500 0.0000 C 0 0 0 0 0 0 -0.1100 0.1400 0.0000 C 0 0 0 0 0 0 -0.1100 -1.0300 0.0000 N 0 0 0 0 0 0 1.0900 -1.6400 0.0000 C 0 0 0 0 0 0 1.3900 -0.6600 0.0000 N 0 0 0 0 0 0 1.3900 0.1000 0.0000 C 0 0 0 0 0 0 0.6100 -0.8800 0.0000 C 0 0 0 0 0 0 -1.3900 -1.4400 0.0000 C 0 0 0 0 0 0 0.4500 1.1800 0.0000 N 0 0 0 0 0 0 -0.3500 1.6400 0.0000 O 0 0 0 0 0 0 1.2400 1.6400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 8 1 0 3 11 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 7 9 1 0 11 12 1 0 11 13 2 0 M CHG 2 11 1 12 -1 M END > (9124) S19101 > (9124) C7H12N4O2 > (9124) 184.198043823242 > (9124) > (9124) 115 > (9124) D > (9124) 2 > (9124) MyriaScreenII > (9124) http://myriascreen.com/ > (9124) N12CC3(CN(CN(C3)C1)C2)[N+]([O-])=O > (9124) 7-nitro-1,3,5-triazatricyclo[3.3.1.1<3,7>]decane > (9124) 6 > (9124) 4 > (9124) 0 > (9124) -2.42742395401001 > (9124) -1.04659831523895 > (9124) 2 > (9124) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.7500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7500 0.0000 O 0 0 0 0 0 0 2.6000 -0.7500 0.0000 O 0 0 0 0 0 0 0.8700 2.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -2.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -2.2500 0.0000 O 0 0 0 0 0 0 -2.6000 -0.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 16 1 0 3 4 2 0 3 13 1 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 1 0 9 11 2 0 13 14 1 0 13 15 2 0 M END > (9125) S200433 > (9125) C12H10O4 > (9125) 218.208999633789 > (9125) > (9125) 115 > (9125) E > (9125) 2 > (9125) MyriaScreenII > (9125) http://myriascreen.com/ > (9125) c1c(c(c2c(c1)c(cc(o2)=O)C)C(C)=O)O > (9125) 8-acetyl-7-hydroxy-4-methyl-2-oxochromene > (9125) 4 > (9125) 4 > (9125) 2 > (9125) -3.28572916984558 > (9125) 1.55921518802643 > (9125) 4 > (9125) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -2.2400 0.2100 0.0000 N 0 0 0 0 0 0 -1.3100 0.7500 0.0000 C 0 0 0 0 0 0 -0.3600 0.2000 0.0000 C 0 0 0 0 0 0 -0.3600 -0.8700 0.0000 C 0 0 0 0 0 0 -1.3100 -1.4200 0.0000 N 0 0 0 0 0 0 -2.2400 -0.8700 0.0000 C 0 0 0 0 0 0 0.3600 -1.2900 0.0000 O 0 0 0 0 0 0 0.3600 0.6200 0.0000 C 0 0 0 0 0 0 1.3000 0.0800 0.0000 C 0 0 0 0 0 0 2.2400 0.6300 0.0000 O 0 0 0 0 0 0 -1.3100 1.4200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 1 0 9 10 1 0 M END > (9126) S215600 > (9126) C7H10N2O2 > (9126) 154.168685913086 > (9126) > (9126) 115 > (9126) F > (9126) 2 > (9126) MyriaScreenII > (9126) http://myriascreen.com/ > (9126) n1c(c(c(nc1)O)CCO)C > (9126) 5-(2-hydroxyethyl)-6-methylpyrimidin-4-ol > (9126) 4 > (9126) 4 > (9126) 4 > (9126) -2.2607409954071 > (9126) -0.728315711021423 > (9126) 2 > (9126) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -0.6300 -0.2700 0.0000 N 0 0 0 0 0 0 0.1800 0.2000 0.0000 C 0 0 0 0 0 0 1.0100 -0.2700 0.0000 C 0 0 0 0 0 0 2.0700 0.3400 0.0000 S 0 0 0 0 0 0 2.0700 1.1000 0.0000 C 0 0 0 0 0 0 1.0400 1.6900 0.0000 C 0 0 0 0 0 0 1.0100 -1.2300 0.0000 C 0 0 0 0 0 0 0.1800 -1.6900 0.0000 N 0 0 0 0 0 0 -0.6300 -1.2300 0.0000 C 0 0 0 0 0 0 -1.2500 -1.5800 0.0000 S 0 0 0 0 0 0 -2.0700 -1.1000 0.0000 C 0 0 0 0 0 0 1.6600 -1.6000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 9 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 1 0 7 8 1 0 7 12 1 0 8 9 2 0 9 10 1 0 10 11 1 0 M END > (9127) S215708 > (9127) C7H8N2OS2 > (9127) 200.285400390625 > (9127) > (9127) 115 > (9127) G > (9127) 2 > (9127) MyriaScreenII > (9127) http://myriascreen.com/ > (9127) n1c2c(SCC2)c(nc1SC)O > (9127) 2-methylthio-6,7-dihydrothiopheno[3,2-d]pyrimidin-4-ol > (9127) 3 > (9127) 4 > (9127) 2 > (9127) -3.03615021705627 > (9127) 1.1236424446106 > (9127) 1 > (9127) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -1.9900 0.2100 0.0000 N 0 0 0 0 0 0 -1.0400 0.7700 0.0000 C 0 0 0 0 0 0 -0.0800 0.2000 0.0000 C 0 0 0 0 0 0 -0.0800 -0.9000 0.0000 C 0 0 0 0 0 0 -1.0400 -1.4500 0.0000 N 0 0 0 0 0 0 -1.9900 -0.9000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2600 0.0000 O 0 0 0 0 0 0 0.6800 -1.3400 0.0000 O 0 0 0 0 0 0 0.6800 0.6500 0.0000 C 0 0 0 0 0 0 1.6400 0.1000 0.0000 C 0 0 0 0 0 0 2.6000 0.6600 0.0000 O 0 0 0 0 0 0 -1.0400 1.4500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 9 10 1 0 10 11 1 0 M END > (9128) S215805 > (9128) C7H10N2O3 > (9128) 170.168075561523 > (9128) > (9128) 115 > (9128) H > (9128) 2 > (9128) MyriaScreenII > (9128) http://myriascreen.com/ > (9128) n1c(c(c(nc1O)O)CCO)C > (9128) 5-(2-hydroxyethyl)-6-methylpyrimidine-2,4-diol > (9128) 5 > (9128) 4 > (9128) 5 > (9128) -1.99787878990173 > (9128) -1.34480023384094 > (9128) 3 > (9128) 3 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -2.3400 0.5300 0.0000 N 0 0 0 0 0 0 -1.4200 1.0600 0.0000 C 0 0 0 0 0 0 -0.5000 0.5300 0.0000 C 0 0 0 0 0 0 -0.5000 -0.5400 0.0000 C 0 0 0 0 0 0 -1.4200 -1.0600 0.0000 N 0 0 0 0 0 0 -2.3400 -0.5400 0.0000 C 0 0 0 0 0 0 -3.0300 -0.9400 0.0000 N 0 0 0 0 0 0 0.1200 -0.9300 0.0000 O 0 0 0 0 0 0 0.2700 0.9800 0.0000 O 0 0 0 0 0 0 1.1900 0.4500 0.0000 C 0 0 0 0 0 0 2.1100 0.9900 0.0000 C 0 0 0 0 0 0 3.0300 0.4600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (9129) S215929 > (9129) C7H11N3O2 > (9129) 169.183364868164 > (9129) > (9129) 115 > (9129) A > (9129) 3 > (9129) MyriaScreenII > (9129) http://myriascreen.com/ > (9129) n1cc(c(nc1N)O)OCCC > (9129) 2-amino-5-propoxypyrimidin-4-ol > (9129) 5 > (9129) 4 > (9129) 4 > (9129) -2.58255934715271 > (9129) 0.327303230762482 > (9129) 2 > (9129) 3 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -1.5800 0.1100 0.0000 N 0 0 0 0 0 0 -0.6500 0.6400 0.0000 C 0 0 0 0 0 0 0.2700 0.1100 0.0000 C 0 0 0 0 0 0 1.1000 0.5900 0.0000 C 0 0 0 0 0 0 1.1000 1.5000 0.0000 O 0 0 0 0 0 0 2.2400 0.5900 0.0000 C 0 0 0 0 0 0 0.2700 -0.9600 0.0000 C 0 0 0 0 0 0 -0.6500 -1.5000 0.0000 N 0 0 0 0 0 0 -1.5800 -0.9600 0.0000 C 0 0 0 0 0 0 -2.2400 -1.3400 0.0000 N 0 0 0 0 0 0 0.9700 -1.3700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 9 1 0 2 3 1 0 3 4 1 0 3 7 2 0 4 5 2 0 4 6 1 0 7 8 1 0 7 11 1 0 8 9 2 0 9 10 1 0 M END > (9130) S215937 > (9130) C7H9N3O > (9130) 151.168075561523 > (9130) > (9130) 115 > (9130) B > (9130) 3 > (9130) MyriaScreenII > (9130) http://myriascreen.com/ > (9130) n1cc(C(=O)C)c(nc1N)C > (9130) 5-acetyl-2-amino-4-methylpyrimidine > (9130) 4 > (9130) 4 > (9130) 1 > (9130) -2.43380689620972 > (9130) -0.499896854162216 > (9130) 1 > (9130) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -3.0000 0.2300 0.0000 Cl 0 0 0 0 0 0 -3.0000 -0.6900 0.0000 C 0 0 0 0 0 0 -3.8700 -1.2000 0.0000 C 0 0 0 0 0 0 -1.8900 -0.6900 0.0000 C 0 0 0 0 0 0 -1.0500 -1.2200 0.0000 C 0 0 0 0 0 0 -0.0400 -1.2200 0.0000 S 0 0 0 0 0 0 0.5600 -0.3100 0.0000 C 0 0 0 0 0 0 0.5600 0.7100 0.0000 N 0 0 0 0 0 0 1.4500 1.2200 0.0000 C 0 0 0 0 0 0 2.3200 0.7000 0.0000 C 0 0 0 0 0 0 2.3200 -0.3100 0.0000 C 0 0 0 0 0 0 1.4500 -0.8100 0.0000 N 0 0 0 0 0 0 2.9900 1.1000 0.0000 O 0 0 0 0 0 0 3.8700 0.5900 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 M END > (9131) S215961 > (9131) C9H11ClN2OS > (9131) 230.717926025391 > (9131) > (9131) 115 > (9131) C > (9131) 3 > (9131) MyriaScreenII > (9131) http://myriascreen.com/ > (9131) Cl\C(C)=C\CSc1ncc(cn1)OC > (9131) 2-((2E)-3-chlorobut-2-enylthio)-5-methoxypyrimidine > (9131) 3 > (9131) 4 > (9131) 2 > (9131) -3.55817985534668 > (9131) 2.03465366363525 > (9131) 1 > (9131) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -3.1500 0.0800 0.0000 N 0 0 0 0 0 0 -2.2500 0.5900 0.0000 C 0 0 0 0 0 0 -1.3500 0.0800 0.0000 C 0 0 0 0 0 0 -1.3500 -0.9500 0.0000 C 0 0 0 0 0 0 -2.2500 -1.4700 0.0000 N 0 0 0 0 0 0 -3.1500 -0.9500 0.0000 C 0 0 0 0 0 0 -0.4500 -1.4700 0.0000 O 0 0 0 0 0 0 -0.5600 0.5400 0.0000 C 0 0 0 0 0 0 0.4700 0.5400 0.0000 C 0 0 0 0 0 0 0.4700 1.4700 0.0000 O 0 0 0 0 0 0 1.5900 0.5400 0.0000 O 0 0 0 0 0 0 2.1100 1.4400 0.0000 C 0 0 0 0 0 0 3.1500 1.4400 0.0000 C 0 0 0 0 0 0 -2.2500 1.3000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 14 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 M END > (9132) S216100 > (9132) C9H12N2O3 > (9132) 196.205963134766 > (9132) > (9132) 115 > (9132) D > (9132) 3 > (9132) MyriaScreenII > (9132) http://myriascreen.com/ > (9132) n1c(c(c(nc1)O)CC(=O)OCC)C > (9132) ethyl 2-(4-hydroxy-6-methylpyrimidin-5-yl)acetate > (9132) 5 > (9132) 4 > (9132) 5 > (9132) -2.78217220306396 > (9132) 0.206565663218498 > (9132) 3 > (9132) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 -1.4900 0.1900 0.0000 N 0 0 0 0 0 0 -0.6700 0.6600 0.0000 C 0 0 0 0 0 0 0.1400 0.1800 0.0000 C 0 0 0 0 0 0 0.1400 -0.7600 0.0000 C 0 0 0 0 0 0 -0.6700 -1.2400 0.0000 N 0 0 0 0 0 0 -1.4900 -0.7600 0.0000 C 0 0 0 0 0 0 -2.1100 -1.1100 0.0000 N 0 0 0 0 0 0 0.9800 -1.2500 0.0000 O 0 0 0 0 0 0 2.1100 -0.6000 0.0000 C 0 0 0 0 0 0 2.1100 0.1800 0.0000 C 0 0 0 0 0 0 -0.6700 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 M END > (9133) S216259 > (9133) C7H9N3O > (9133) 151.168075561523 > (9133) > (9133) 115 > (9133) E > (9133) 3 > (9133) MyriaScreenII > (9133) http://myriascreen.com/ > (9133) n1c(c2c(nc1N)OCC2)C > (9133) 4-methyl-5,6-dihydrofurano[2,3-d]pyrimidine-2-ylamine > (9133) 4 > (9133) 4 > (9133) 0 > (9133) -2.74911522865295 > (9133) 0.667285323143005 > (9133) 1 > (9133) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -1.4200 0.6100 0.0000 N 0 0 0 0 0 0 -0.5100 1.1400 0.0000 C 0 0 0 0 0 0 0.4100 0.6000 0.0000 C 0 0 0 0 0 0 0.4100 -0.4500 0.0000 C 0 0 0 0 0 0 -0.5100 -0.9800 0.0000 N 0 0 0 0 0 0 -1.4200 -0.4500 0.0000 C 0 0 0 0 0 0 -2.1900 -0.9200 0.0000 N 0 0 0 0 0 0 -3.1300 -0.4200 0.0000 C 0 0 0 0 0 0 -2.1900 -1.8900 0.0000 C 0 0 0 0 0 0 1.0900 -0.9300 0.0000 O 0 0 0 0 0 0 1.2800 1.1100 0.0000 C 0 0 0 0 0 0 2.2100 0.5700 0.0000 C 0 0 0 0 0 0 3.1300 1.1100 0.0000 O 0 0 0 0 0 0 -0.5100 1.8900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 14 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 10 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 1 0 11 12 1 0 12 13 1 0 M END > (9134) S216283 > (9134) C8H13N3O3 > (9134) 199.20964050293 > (9134) > (9134) 115 > (9134) F > (9134) 3 > (9134) MyriaScreenII > (9134) http://myriascreen.com/ > (9134) n1c(c(c(nc1N(C)C)O)CCO)O > (9134) 2-(dimethylamino)-5-(2-hydroxyethyl)pyrimidine-4,6-diol > (9134) 6 > (9134) 4 > (9134) 4 > (9134) -2.46096920967102 > (9134) -0.319336503744125 > (9134) 3 > (9134) 3 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -0.6100 -0.2400 0.0000 N 0 0 0 0 0 0 0.2200 0.2400 0.0000 C 0 0 0 0 0 0 1.0700 -0.2400 0.0000 C 0 0 0 0 0 0 1.0700 -1.2000 0.0000 C 0 0 0 0 0 0 0.2200 -1.6900 0.0000 N 0 0 0 0 0 0 -0.6100 -1.2000 0.0000 C 0 0 0 0 0 0 -1.2300 -1.5600 0.0000 S 0 0 0 0 0 0 -2.0700 -1.0800 0.0000 C 0 0 0 0 0 0 1.7300 -1.5800 0.0000 O 0 0 0 0 0 0 2.0700 0.3400 0.0000 C 0 0 0 0 0 0 2.0700 1.1000 0.0000 S 0 0 0 0 0 0 1.0600 1.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 1 0 10 11 1 0 11 12 1 0 M END > (9135) S216291 > (9135) C7H8N2OS2 > (9135) 200.285400390625 > (9135) > (9135) 115 > (9135) G > (9135) 3 > (9135) MyriaScreenII > (9135) http://myriascreen.com/ > (9135) n1c2c(c(nc1SC)O)CSC2 > (9135) 2-methylthio-5,7-dihydrothiopheno[3,4-d]pyrimidin-4-ol > (9135) 3 > (9135) 4 > (9135) 2 > (9135) -2.88999223709106 > (9135) 0.580983936786652 > (9135) 1 > (9135) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 0.9600 -0.2500 0.0000 N 0 0 0 0 0 0 1.8300 0.2500 0.0000 C 0 0 0 0 0 0 2.7100 -0.2600 0.0000 C 0 0 0 0 0 0 2.7100 -1.2600 0.0000 C 0 0 0 0 0 0 1.8300 -1.7700 0.0000 N 0 0 0 0 0 0 0.9600 -1.2600 0.0000 C 0 0 0 0 0 0 0.0900 -1.7700 0.0000 C 0 0 0 0 0 0 3.4300 0.1600 0.0000 C 0 0 0 0 0 0 1.8300 1.2600 0.0000 N 0 0 0 0 0 0 0.9600 1.7700 0.0000 N 0 0 0 0 0 0 0.0800 1.2600 0.0000 C 0 0 0 0 0 0 -0.8000 1.7700 0.0000 N 0 0 0 0 0 0 -1.6700 1.2600 0.0000 C 0 0 0 0 0 0 -2.5500 1.7700 0.0000 C 0 0 0 0 0 0 -3.4300 1.2600 0.0000 C 0 0 0 0 0 0 -1.6700 0.2500 0.0000 C 0 0 0 0 0 0 0.0800 0.2500 0.0000 S 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (9136) S216399 > (9136) C11H17N5S > (9136) 251.355682373047 > (9136) > (9136) 115 > (9136) H > (9136) 3 > (9136) MyriaScreenII > (9136) http://myriascreen.com/ > (9136) n1c(c(cnc1C)C)NNC(NC(C=C)C)=S > (9136) [2-(2,5-dimethylpyrimidin-4-yl)hydrazino][(1-methylprop-2-enyl)amino]methane-1 -thione > (9136) 5 > (9136) 4 > (9136) 3 > (9136) -3.08611679077148 > (9136) 0.640150010585785 > (9136) 0 > (9136) 3 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 -1.5900 0.2600 0.0000 S 0 0 0 0 0 0 -0.6300 -0.2800 0.0000 C 0 0 0 0 0 0 -0.6300 -1.2300 0.0000 C 0 0 0 0 0 0 0.1800 -1.6900 0.0000 N 0 0 0 0 0 0 0.9900 -1.2300 0.0000 C 0 0 0 0 0 0 0.9900 -0.2800 0.0000 N 0 0 0 0 0 0 0.1800 0.1800 0.0000 C 0 0 0 0 0 0 0.1800 1.1500 0.0000 C 0 0 0 0 0 0 -0.7700 1.6900 0.0000 C 0 0 0 0 0 0 1.5900 -1.5700 0.0000 S 0 0 0 0 0 0 -1.3900 -1.6600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 11 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 M END > (9137) S216747 > (9137) C6H6N2OS2 > (9137) 186.258514404297 > (9137) > (9137) 115 > (9137) A > (9137) 4 > (9137) MyriaScreenII > (9137) http://myriascreen.com/ > (9137) S1c2c(nc(nc2CC1)S)O > (9137) 2-sulfanyl-6,7-dihydrothiopheno[3,2-d]pyrimidin-4-ol > (9137) 3 > (9137) 4 > (9137) 2 > (9137) -2.73881769180298 > (9137) 0.494485348463058 > (9137) 1 > (9137) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 0.4800 -1.0500 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5200 0.0000 C 0 0 0 0 0 0 -0.4300 0.5300 0.0000 C 0 0 0 0 0 0 0.4800 1.0500 0.0000 C 0 0 0 0 0 0 1.3800 0.5300 0.0000 N 0 0 0 0 0 0 1.3800 -0.5200 0.0000 C 0 0 0 0 0 0 2.1000 -0.9400 0.0000 C 0 0 0 0 0 0 -1.1900 0.9700 0.0000 O 0 0 0 0 0 0 -2.1000 0.4500 0.0000 C 0 0 0 0 0 0 -1.2600 -1.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 M END > (9138) S217115 > (9138) C6H8N2O2 > (9138) 140.141799926758 > (9138) > (9138) 115 > (9138) B > (9138) 4 > (9138) MyriaScreenII > (9138) http://myriascreen.com/ > (9138) n1c(c(cnc1C)OC)O > (9138) 5-methoxy-2-methylpyrimidin-4-ol > (9138) 4 > (9138) 4 > (9138) 2 > (9138) -2.27891135215759 > (9138) -0.512904047966003 > (9138) 2 > (9138) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.1800 0.6600 0.0000 O 0 0 0 0 0 0 -1.2600 1.1900 0.0000 C 0 0 0 0 0 0 -0.3500 0.6600 0.0000 N 0 0 0 0 0 0 0.5700 1.1900 0.0000 C 0 0 0 0 0 0 1.4900 0.6600 0.0000 O 0 0 0 0 0 0 0.5700 2.2400 0.0000 C 0 0 0 0 0 0 -0.3500 2.7700 0.0000 C 0 0 0 0 0 0 -1.2600 2.2400 0.0000 N 0 0 0 0 0 0 1.2700 2.6500 0.0000 C 0 0 0 0 0 0 2.1800 2.1100 0.0000 C 0 0 0 0 0 0 -0.3500 -0.0200 0.0000 C 0 0 0 0 0 0 0.5700 -0.5500 0.0000 C 0 0 0 0 0 0 0.5700 -1.6100 0.0000 C 0 0 0 0 0 0 1.4500 -2.1100 0.0000 Cl 0 0 0 0 0 0 -0.3500 -2.1400 0.0000 C 0 0 0 0 0 0 -0.3500 -2.7700 0.0000 Cl 0 0 0 0 0 0 -1.2600 -1.6100 0.0000 C 0 0 0 0 0 0 -1.2600 -0.5500 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 8 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 1 0 11 12 1 0 11 18 2 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 M END > (9139) S217476 > (9139) C12H10Cl2N2O2 > (9139) 285.129089355469 > (9139) > (9139) 115 > (9139) C > (9139) 4 > (9139) MyriaScreenII > (9139) http://myriascreen.com/ > (9139) O=c1n(c(=O)c(c[nH]1)CC)c1ccc(Cl)c(Cl)c1 > (9139) 3-(3,4-dichlorophenyl)-5-ethyl-1,3-dihydropyrimidine-2,4-dione > (9139) 4 > (9139) 4 > (9139) 1 > (9139) -4.05693292617798 > (9139) 3.25709533691406 > (9139) 2 > (9139) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -2.4800 0.5100 0.0000 O 0 0 0 0 0 0 -2.4800 -0.4400 0.0000 S 0 0 0 0 0 0 -1.8500 -0.0800 0.0000 C 0 0 0 0 0 0 -1.8500 0.9600 0.0000 N 0 0 0 0 0 0 -0.9500 1.4900 0.0000 C 0 0 0 0 0 0 -0.0500 0.9600 0.0000 C 0 0 0 0 0 0 -0.0500 -0.0800 0.0000 C 0 0 0 0 0 0 -0.9500 -0.6000 0.0000 N 0 0 0 0 0 0 0.6700 1.3700 0.0000 O 0 0 0 0 0 0 1.5700 0.8400 0.0000 C 0 0 0 0 0 0 2.4800 1.3600 0.0000 C 0 0 0 0 0 0 3.5300 1.3600 0.0000 C 0 0 0 0 0 0 -3.5300 -0.4400 0.0000 C 0 0 0 0 0 0 -2.4800 -1.4900 0.0000 O 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 13 1 0 2 14 2 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 3 0 M END > (9140) S217492 > (9140) C8H8N2O3S > (9140) 212.229202270508 > (9140) > (9140) 115 > (9140) D > (9140) 4 > (9140) MyriaScreenII > (9140) http://myriascreen.com/ > (9140) O=S(c1ncc(cn1)OCC#C)(C)=O > (9140) 2-(methylsulfonyl)-5-prop-2-ynyloxypyrimidine > (9140) 5 > (9140) 4 > (9140) 1 > (9140) -2.47612309455872 > (9140) -1.14451992511749 > (9140) 3 > (9140) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.9400 0.5200 0.0000 N 0 0 0 0 0 0 -0.0300 1.0500 0.0000 C 0 0 0 0 0 0 0.8800 0.5200 0.0000 C 0 0 0 0 0 0 0.8800 -0.5300 0.0000 C 0 0 0 0 0 0 -0.0300 -1.0500 0.0000 N 0 0 0 0 0 0 -0.9400 -0.5300 0.0000 C 0 0 0 0 0 0 -1.6100 -0.9100 0.0000 S 0 0 0 0 0 0 -2.5200 -0.3900 0.0000 C 0 0 0 0 0 0 1.6900 -0.9900 0.0000 O 0 0 0 0 0 0 1.6000 0.9400 0.0000 O 0 0 0 0 0 0 2.5200 0.4100 0.0000 C 0 0 0 0 0 0 -1.8500 1.0500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 12 1 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 1 0 10 11 1 0 M END > (9141) S217530 > (9141) C7H10N2O2S > (9141) 186.234680175781 > (9141) > (9141) 115 > (9141) E > (9141) 4 > (9141) MyriaScreenII > (9141) http://myriascreen.com/ > (9141) n1(cc(c(nc1SC)=O)OC)C > (9141) 5-methoxy-1-methyl-2-methylthiohydropyrimidin-4-one > (9141) 4 > (9141) 4 > (9141) 2 > (9141) -3.21586990356445 > (9141) 1.56353569030762 > (9141) 2 > (9141) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.6500 -0.2600 0.0000 N 0 0 0 0 0 0 -1.7600 0.2500 0.0000 C 0 0 0 0 0 0 -0.8800 -0.2600 0.0000 C 0 0 0 0 0 0 -0.8800 -1.2800 0.0000 C 0 0 0 0 0 0 -1.7600 -1.7800 0.0000 N 0 0 0 0 0 0 -2.6500 -1.2800 0.0000 C 0 0 0 0 0 0 -0.2200 -1.6600 0.0000 S 0 0 0 0 0 0 0.6800 -1.1300 0.0000 C 0 0 0 0 0 0 1.5300 -1.6300 0.0000 C 0 0 0 0 0 0 1.5300 -0.7100 0.0000 O 0 0 0 0 0 0 2.6500 -1.6300 0.0000 O 0 0 0 0 0 0 -0.0100 0.2500 0.0000 C 0 0 0 0 0 0 -0.0100 1.2700 0.0000 C 0 0 0 0 0 0 -0.8800 1.7800 0.0000 C 0 0 0 0 0 0 -1.7600 1.2700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 12 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (9142) S217549 > (9142) C10H12N2O2S > (9142) 224.283554077148 > (9142) > (9142) 115 > (9142) F > (9142) 4 > (9142) MyriaScreenII > (9142) http://myriascreen.com/ > (9142) n1c2c(c(nc1)SCC(=O)O)CCCC2 > (9142) 2-(5,6,7,8-tetrahydroquinazolin-4-ylthio)acetic acid > (9142) 4 > (9142) 4 > (9142) 4 > (9142) -3.25915360450745 > (9142) 1.55846500396729 > (9142) 2 > (9142) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.2600 -0.0300 0.0000 O 0 0 0 0 0 0 -1.3600 0.5000 0.0000 C 0 0 0 0 0 0 -0.4500 -0.0300 0.0000 N 0 0 0 0 0 0 0.4500 0.5000 0.0000 C 0 0 0 0 0 0 1.3600 -0.0300 0.0000 O 0 0 0 0 0 0 0.4500 1.5400 0.0000 C 0 0 0 0 0 0 1.1500 1.9500 0.0000 C 0 0 0 0 0 0 1.1500 2.8000 0.0000 O 0 0 0 0 0 0 2.2600 1.9500 0.0000 C 0 0 0 0 0 0 -0.4500 2.0500 0.0000 C 0 0 0 0 0 0 -1.3600 1.5400 0.0000 N 0 0 0 0 0 0 -0.4500 -0.7100 0.0000 C 0 0 0 0 0 0 0.4500 -1.2400 0.0000 C 0 0 0 0 0 0 0.4500 -2.2700 0.0000 C 0 0 0 0 0 0 1.2700 -2.7400 0.0000 Cl 0 0 0 0 0 0 -0.4500 -2.8000 0.0000 C 0 0 0 0 0 0 -1.3600 -2.2700 0.0000 C 0 0 0 0 0 0 -1.3600 -1.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 11 1 0 3 4 1 0 3 12 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 10 2 0 7 8 2 0 7 9 1 0 10 11 1 0 12 13 1 0 12 18 2 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 M END > (9143) S217603 > (9143) C12H9ClN2O3 > (9143) 264.667846679688 > (9143) > (9143) 115 > (9143) G > (9143) 4 > (9143) MyriaScreenII > (9143) http://myriascreen.com/ > (9143) O=c1n(c(=O)c(C(=O)C)c[nH]1)c1cccc(Cl)c1 > (9143) 5-acetyl-1-(3-chlorophenyl)-2,6-dioxo-1,3-dihydropyrimidine > (9143) 5 > (9143) 4 > (9143) 1 > (9143) -3.27657628059387 > (9143) 0.792296230792999 > (9143) 3 > (9143) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -2.3300 0.5100 0.0000 N 0 0 0 0 0 0 -1.4500 1.0200 0.0000 C 0 0 0 0 0 0 -0.5600 0.5100 0.0000 C 0 0 0 0 0 0 -0.5600 -0.5200 0.0000 C 0 0 0 0 0 0 -1.4500 -1.0200 0.0000 N 0 0 0 0 0 0 -2.3300 -0.5200 0.0000 C 0 0 0 0 0 0 -2.9700 -0.9000 0.0000 S 0 0 0 0 0 0 -3.8600 -0.3800 0.0000 C 0 0 0 0 0 0 0.1400 0.9100 0.0000 O 0 0 0 0 0 0 1.0400 0.4000 0.0000 C 0 0 0 0 0 0 2.0800 1.0000 0.0000 C 0 0 0 0 0 0 2.9700 0.4800 0.0000 C 0 0 0 0 0 0 3.8600 1.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 M END > (9144) S217719 > (9144) C8H10N2O2S > (9144) 198.245681762695 > (9144) > (9144) 115 > (9144) H > (9144) 4 > (9144) MyriaScreenII > (9144) http://myriascreen.com/ > (9144) n1cc(cnc1SC)O\C=C\CO > (9144) (2E)-3-(2-methylthiopyrimidin-5-yloxy)prop-2-en-1-ol > (9144) 4 > (9144) 4 > (9144) 3 > (9144) -2.79138255119324 > (9144) 0.112647019326687 > (9144) 2 > (9144) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -1.6300 -0.5400 0.0000 S 0 0 0 0 0 0 -1.6300 0.4200 0.0000 O 0 0 0 0 0 0 -1.6300 -1.5000 0.0000 O 0 0 0 0 0 0 -0.7900 -0.1100 0.0000 C 0 0 0 0 0 0 -0.7900 0.9600 0.0000 N 0 0 0 0 0 0 0.1400 1.5000 0.0000 C 0 0 0 0 0 0 1.0600 0.9600 0.0000 C 0 0 0 0 0 0 1.0600 -0.1100 0.0000 C 0 0 0 0 0 0 0.1400 -0.6400 0.0000 N 0 0 0 0 0 0 1.7300 -0.4900 0.0000 N 0 0 0 0 0 0 1.7700 1.3700 0.0000 O 0 0 0 0 0 0 2.6900 0.8400 0.0000 C 0 0 0 0 0 0 -2.6900 -0.5400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 2 0 1 4 1 0 1 13 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 8 10 1 0 11 12 1 0 M END > (9145) S217727 > (9145) C6H9N3O3S > (9145) 203.221878051758 > (9145) > (9145) 115 > (9145) A > (9145) 5 > (9145) MyriaScreenII > (9145) http://myriascreen.com/ > (9145) S(=O)(=O)(c1ncc(c(n1)N)OC)C > (9145) 5-methoxy-2-(methylsulfonyl)pyrimidine-4-ylamine > (9145) 6 > (9145) 4 > (9145) 2 > (9145) -2.08816242218018 > (9145) -1.92154216766357 > (9145) 3 > (9145) 2 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 -0.8100 -1.0500 0.0000 S 0 0 0 0 0 0 0.1000 -0.5300 0.0000 C 0 0 0 0 0 0 0.1000 0.5300 0.0000 C 0 0 0 0 0 0 -0.8100 1.0500 0.0000 S 0 0 0 0 0 0 -1.7200 0.5300 0.0000 C 0 0 0 0 0 0 -1.7200 -0.5300 0.0000 C 0 0 0 0 0 0 0.8000 0.9300 0.0000 C 0 0 0 0 0 0 1.7200 0.4000 0.0000 N 0 0 0 0 0 0 0.7700 -0.9100 0.0000 C 0 0 0 0 0 0 1.6800 -0.3800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 2 0 2 9 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 3 0 9 10 3 0 M END > (9146) S220884 > (9146) C6H4N2S2 > (9146) 168.243240356445 > (9146) > (9146) 115 > (9146) B > (9146) 5 > (9146) MyriaScreenII > (9146) http://myriascreen.com/ > (9146) S1C(=C(SCC1)C#N)C#N > (9146) 2,3-dihydro-1,4-dithiin-5,6-dicarbonitrile > (9146) 2 > (9146) 4 > (9146) 0 > (9146) -2.80457472801209 > (9146) 0.543510258197784 > (9146) 0 > (9146) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 20 0 0 0 0 0 0 0 0999 V2000 0.4700 -1.2900 0.0000 C 0 0 0 0 0 0 1.2600 -1.2900 0.0000 O 0 0 0 0 0 0 0.0500 -0.8700 0.0000 C 0 0 0 0 0 0 0.0500 0.2400 0.0000 C 0 0 0 0 0 0 0.6600 0.8500 0.0000 C 0 0 0 0 0 0 1.1000 1.2900 0.0000 C 0 0 0 0 0 0 1.8900 1.2900 0.0000 O 0 0 0 0 0 0 1.1000 2.2300 0.0000 O 0 0 0 0 0 0 -0.6500 0.8500 0.0000 C 0 0 0 0 0 0 -1.4200 1.6200 0.0000 C 0 0 0 0 0 0 -2.0300 1.0100 0.0000 C 0 0 0 0 0 0 -1.2600 0.2400 0.0000 C 0 0 0 0 0 0 -1.2600 -0.8700 0.0000 C 0 0 0 0 0 0 -0.6500 -0.2600 0.0000 C 0 0 0 0 0 0 0.6600 -0.2600 0.0000 C 0 0 0 0 0 0 0.4700 -2.2300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 16 1 0 3 4 1 0 3 13 1 0 3 15 1 0 4 5 1 0 4 12 1 0 5 6 1 0 5 9 1 0 5 15 1 0 6 7 2 0 6 8 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (9147) S23494 > (9147) C12H12O4 > (9147) 220.224884033203 > (9147) > (9147) 115 > (9147) C > (9147) 5 > (9147) MyriaScreenII > (9147) http://myriascreen.com/ > (9147) C(=O)(C12C3C4(C(=O)O)C5CCC3C1C5C24)O > (9147) pentacyclo[4.4.0.0<2,5>.0<3,8>.0<4,7>]decane-2,4-dicarboxylic acid > (9147) 4 > (9147) 4 > (9147) 4 > (9147) -3.32361817359924 > (9147) 2.38196659088135 > (9147) 4 > (9147) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -1.9600 -1.3300 0.0000 O 0 0 0 0 0 0 -0.9500 -0.7500 0.0000 S 0 0 0 0 0 0 -0.0700 -1.2700 0.0000 C 0 0 0 0 0 0 0.8300 -0.7500 0.0000 S 0 0 0 0 0 0 1.9600 -1.4000 0.0000 O 0 0 0 0 0 0 0.8300 0.2800 0.0000 C 0 0 0 0 0 0 -0.0700 0.7900 0.0000 S 0 0 0 0 0 0 -0.0700 1.8600 0.0000 O 0 0 0 0 0 0 -0.9500 0.2800 0.0000 C 0 0 0 0 0 0 -1.7300 0.7300 0.0000 C 0 0 0 0 0 0 1.5200 0.6700 0.0000 C 0 0 0 0 0 0 -0.0700 -1.8600 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 9 1 0 3 4 1 0 3 12 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 11 1 0 7 8 2 0 7 9 1 0 9 10 1 0 M END > (9148) S23516 > (9148) C6H12O3S3 > (9148) 228.357482910156 > (9148) > (9148) 115 > (9148) D > (9148) 5 > (9148) MyriaScreenII > (9148) http://myriascreen.com/ > (9148) O=S1C(S(=O)C(S(=O)C1C)C)C > (9148) 2,4,6-trimethyl-1,3,5-trithiane-1,3,5-trione > (9148) 3 > (9148) 4 > (9148) 0 > (9148) -2.5427348613739 > (9148) -1.38200747966766 > (9148) 3 > (9148) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -2.5200 -2.6300 0.0000 O 0 0 0 0 0 0 -2.5200 -1.6000 0.0000 C 0 0 0 0 0 0 -1.6200 -1.0800 0.0000 C 0 0 0 0 0 0 -0.7300 -1.6000 0.0000 N 0 0 0 0 0 0 0.0200 -1.1600 0.0000 C 0 0 0 0 0 0 0.0200 -0.1300 0.0000 N 0 0 0 0 0 0 0.9200 0.3900 0.0000 C 0 0 0 0 0 0 0.9200 1.0900 0.0000 N 0 0 0 0 0 0 0.0200 1.6100 0.0000 C 0 0 0 0 0 0 0.0200 2.6400 0.0000 C 0 0 0 0 0 0 0.9200 3.1600 0.0000 O 0 0 0 0 0 0 1.8100 2.6400 0.0000 C 0 0 0 0 0 0 1.8100 1.6100 0.0000 C 0 0 0 0 0 0 1.8100 -0.1300 0.0000 N 0 0 0 0 0 0 1.8100 -1.1600 0.0000 C 0 0 0 0 0 0 0.9200 -1.6800 0.0000 N 0 0 0 0 0 0 2.5200 -1.5700 0.0000 N 0 0 0 0 0 0 -0.7300 -2.6400 0.0000 C 0 0 0 0 0 0 -1.6200 -3.1600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 19 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 16 2 0 6 7 2 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 2 0 15 16 1 0 15 17 1 0 18 19 1 0 M END > (9149) S238430 > (9149) C11H18N6O2 > (9149) 266.303161621094 > (9149) > (9149) 115 > (9149) E > (9149) 5 > (9149) MyriaScreenII > (9149) http://myriascreen.com/ > (9149) O1CCN(c2nc(N3CCOCC3)nc(n2)N)CC1 > (9149) 4,6-dimorpholin-4-yl-1,3,5-triazine-2-ylamine > (9149) 8 > (9149) 4 > (9149) 0 > (9149) -2.80144834518433 > (9149) -1.17825865745544 > (9149) 2 > (9149) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 14 0 0 0 0 0 0 0 0999 V2000 0.5700 -1.1200 0.0000 N 0 0 0 0 0 0 1.1600 -0.3100 0.0000 C 0 0 0 0 0 0 0.5700 0.5000 0.0000 C 0 0 0 0 0 0 -0.3800 0.1900 0.0000 C 0 0 0 0 0 0 -0.3800 -0.8100 0.0000 C 0 0 0 0 0 0 -1.2500 -1.3100 0.0000 C 0 0 0 0 0 0 -2.1100 -0.8100 0.0000 C 0 0 0 0 0 0 -2.1100 0.1900 0.0000 C 0 0 0 0 0 0 -1.2500 0.6900 0.0000 C 0 0 0 0 0 0 1.1600 1.3100 0.0000 C 0 0 0 0 0 0 2.1100 1.0000 0.0000 C 0 0 0 0 0 0 2.1100 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 12 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 M END > (9150) S241040 > (9150) C11H11N > (9150) 157.215072631836 > (9150) > (9150) 115 > (9150) F > (9150) 5 > (9150) MyriaScreenII > (9150) http://myriascreen.com/ > (9150) [nH]1c2c(CCC2)c2c1cccc2 > (9150) 1,2,3-trihydrocyclopenta[1,2-b]indole > (9150) 1 > (9150) 4 > (9150) 0 > (9150) -3.94957733154297 > (9150) 3.96023058891296 > (9150) 0 > (9150) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -1.2100 -0.3700 0.0000 N 0 0 0 0 0 0 -2.0200 0.0900 0.0000 C 0 0 0 0 0 0 -2.0200 1.1100 0.0000 C 0 0 0 0 0 0 -0.1100 1.1100 0.0000 N 0 0 0 0 0 0 -0.1100 0.2700 0.0000 C 0 0 0 0 0 0 0.5100 -0.0900 0.0000 C 0 0 0 0 0 0 0.5100 -1.1000 0.0000 N 0 0 0 0 0 0 1.3900 -1.6000 0.0000 C 0 0 0 0 0 0 2.2600 -1.1100 0.0000 C 0 0 0 0 0 0 2.2600 -0.0900 0.0000 C 0 0 0 0 0 0 1.3900 0.4100 0.0000 C 0 0 0 0 0 0 2.8900 -1.4700 0.0000 C 0 0 0 0 0 0 3.7800 -0.9700 0.0000 C 0 0 0 0 0 0 -2.9000 1.6000 0.0000 C 0 0 0 0 0 0 -3.7800 1.1100 0.0000 C 0 0 0 0 0 0 -3.7800 0.1000 0.0000 C 0 0 0 0 0 0 -2.9000 -0.4100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 17 1 0 3 4 1 0 3 14 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (9151) S243167 > (9151) C14H13N3 > (9151) 223.277435302734 > (9151) > (9151) 115 > (9151) G > (9151) 5 > (9151) MyriaScreenII > (9151) http://myriascreen.com/ > (9151) [nH]1c2c(nc1c1ncc(cc1)CC)cccc2 > (9151) 2-(5-ethyl-2-pyridyl)benzimidazole > (9151) 3 > (9151) 4 > (9151) 1 > (9151) -4.18509149551392 > (9151) 3.81414747238159 > (9151) 0 > (9151) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8900 0.7900 0.0000 C 0 0 0 0 0 0 -0.8900 1.7700 0.0000 O 0 0 0 0 0 0 -0.0400 0.3100 0.0000 C 0 0 0 0 0 0 0.9000 0.8500 0.0000 C 0 0 0 0 0 0 1.8200 0.3100 0.0000 C 0 0 0 0 0 0 1.8200 -0.7600 0.0000 C 0 0 0 0 0 0 0.9000 -1.3100 0.0000 N 0 0 0 0 0 0 -0.0400 -0.7600 0.0000 C 0 0 0 0 0 0 -0.9800 -1.3000 0.0000 C 0 0 0 0 0 0 2.7500 -1.3100 0.0000 C 0 0 0 0 0 0 3.6900 -0.7600 0.0000 C 0 0 0 0 0 0 3.6900 0.3100 0.0000 C 0 0 0 0 0 0 2.7500 0.8500 0.0000 C 0 0 0 0 0 0 2.7500 1.4700 0.0000 O 0 0 0 0 0 0 0.9000 1.5500 0.0000 C 0 0 0 0 0 0 -2.0700 0.7900 0.0000 O 0 0 0 0 0 0 -2.6100 1.7300 0.0000 C 0 0 0 0 0 0 -3.6900 1.7300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 16 1 0 3 4 1 0 3 8 2 0 4 5 1 0 4 15 1 0 5 6 2 0 5 13 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 16 17 1 0 17 18 1 0 M END > (9152) S243183 > (9152) C14H19NO3 > (9152) 249.309799194336 > (9152) > (9152) 115 > (9152) H > (9152) 5 > (9152) MyriaScreenII > (9152) http://myriascreen.com/ > (9152) C(=O)(C=1C(C2=C(NC1C)CCCC2=O)C)OCC > (9152) ethyl 2,4-dimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate > (9152) 4 > (9152) 4 > (9152) 3 > (9152) -3.85382103919983 > (9152) 2.65231537818909 > (9152) 3 > (9152) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 16 0 0 0 0 0 0 0 0999 V2000 -0.0100 -0.8400 0.0000 N 0 0 0 0 0 0 -0.9200 -0.3200 0.0000 C 0 0 0 0 0 0 -0.9200 0.6800 0.0000 C 0 0 0 0 0 0 0.9100 0.6800 0.0000 C 0 0 0 0 0 0 0.9100 -0.3200 0.0000 C 0 0 0 0 0 0 1.7800 -0.8200 0.0000 C 0 0 0 0 0 0 2.6500 -0.3200 0.0000 C 0 0 0 0 0 0 2.6500 0.6800 0.0000 C 0 0 0 0 0 0 1.7800 1.1800 0.0000 C 0 0 0 0 0 0 0.9100 1.2900 0.0000 C 0 0 0 0 0 0 -1.7800 1.1800 0.0000 C 0 0 0 0 0 0 -2.6500 0.6900 0.0000 C 0 0 0 0 0 0 -2.6500 -0.3200 0.0000 C 0 0 0 0 0 0 -1.7800 -0.8200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 9 1 0 4 10 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 11 12 2 0 12 13 1 0 13 14 2 0 M END > (9153) S244244 > (9153) C13H15N > (9153) 185.268844604492 > (9153) > (9153) 115 > (9153) A > (9153) 6 > (9153) MyriaScreenII > (9153) http://myriascreen.com/ > (9153) N1c2c(C3(C1=CCCC3)C)cccc2 > (9153) 4b-methyl-5,6,7,9,4b-pentahydro-4aH-carbazole > (9153) 1 > (9153) 4 > (9153) 0 > (9153) -4.07885265350342 > (9153) 4.14590978622437 > (9153) 0 > (9153) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 -2.2300 0.0000 0.0000 C 0 0 0 0 0 0 -2.2300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3700 -1.5000 0.0000 C 0 0 0 0 0 0 -0.5000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.5000 0.0000 0.0000 C 0 0 0 0 0 0 -1.3700 0.5000 0.0000 C 0 0 0 0 0 0 0.5000 0.0000 0.0000 C 0 0 0 0 0 0 0.5000 -1.0000 0.0000 C 0 0 0 0 0 0 1.3700 0.5000 0.0000 C 0 0 0 0 0 0 2.2300 0.0000 0.0000 O 0 0 0 0 0 0 1.3700 1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 M END > (9154) S244716 > (9154) C9H8O2 > (9154) 148.161315917969 > (9154) > (9154) 115 > (9154) B > (9154) 6 > (9154) MyriaScreenII > (9154) http://myriascreen.com/ > (9154) c1ccc2c(c1)C(C2)C(O)=O > (9154) 1,2-dihydrocyclobuta[1,2-a]benzoic acid > (9154) 2 > (9154) 4 > (9154) 2 > (9154) -3.1666841506958 > (9154) 2.29636931419373 > (9154) 2 > (9154) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.6000 0.4500 0.0000 O 0 0 0 0 0 0 -2.4800 -0.0500 0.0000 C 0 0 0 0 0 0 -2.4800 -1.0800 0.0000 C 0 0 0 0 0 0 -1.6000 -1.6000 0.0000 C 0 0 0 0 0 0 -0.7100 -1.0800 0.0000 C 0 0 0 0 0 0 -0.7100 -0.0500 0.0000 C 0 0 0 0 0 0 0.1700 0.5400 0.0000 N 0 0 0 0 0 0 0.9600 0.9200 0.0000 C 0 0 0 0 0 0 0.9600 1.9500 0.0000 C 0 0 0 0 0 0 1.8500 2.4600 0.0000 C 0 0 0 0 0 0 2.7300 1.9500 0.0000 C 0 0 0 0 0 0 2.7300 0.9200 0.0000 C 0 0 0 0 0 0 1.8500 0.4000 0.0000 C 0 0 0 0 0 0 3.3900 2.3200 0.0000 C 0 0 0 0 0 0 0.2300 -1.6300 0.0000 O 0 0 0 0 0 0 -1.6000 -2.4600 0.0000 O 0 0 0 0 0 0 -3.3900 -1.6100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 15 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 M END > (9155) S245100 > (9155) C12H17NO4 > (9155) 239.27131652832 > (9155) > (9155) 115 > (9155) C > (9155) 6 > (9155) MyriaScreenII > (9155) http://myriascreen.com/ > (9155) O1C(C(C(C(C1)O)O)O)Nc1ccc(cc1)C > (9155) (3S,2R,4R,5R)-2-[(4-methylphenyl)amino]-2H-3,4,5,6-tetrahydropyran-3,4,5-triol > (9155) 5 > (9155) 4 > (9155) 0 > (9155) -2.53325843811035 > (9155) -0.871276676654816 > (9155) 4 > (9155) 4 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 1 0 0 0 0 0999 V2000 1.4800 0.3700 0.0000 C 0 0 0 0 0 0 1.4800 1.5900 0.0000 O 0 0 0 0 0 0 2.2600 -0.0900 0.0000 O 0 0 0 0 0 0 0.7600 -0.0500 0.0000 C 0 0 1 0 0 0 0.2000 -0.3900 0.0000 H 0 0 0 0 0 0 0.0200 0.5200 0.0000 C 0 0 0 0 0 0 0.0200 2.1200 0.0000 C 0 0 0 0 0 0 -0.7700 2.5700 0.0000 O 0 0 0 0 0 0 0.8000 2.5700 0.0000 O 0 0 0 0 0 0 -0.7600 -0.0500 0.0000 C 0 0 0 0 0 0 -0.4900 -0.9300 0.0000 C 0 0 0 0 0 0 0.4600 -0.9300 0.0000 C 0 0 0 0 0 0 1.1700 -1.3400 0.0000 C 0 0 0 0 0 0 1.1700 -2.5700 0.0000 O 0 0 0 0 0 0 1.9600 -0.8900 0.0000 O 0 0 0 0 0 0 -1.4800 0.3700 0.0000 C 0 0 0 0 0 0 -1.4800 1.5900 0.0000 O 0 0 0 0 0 0 -2.2600 -0.0900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 4 1 1 0 4 5 1 1 4 6 1 0 4 12 1 0 6 7 1 0 6 10 1 0 7 8 2 0 7 9 1 0 10 11 1 0 10 16 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 16 17 2 0 16 18 1 0 M END > (9156) S247952 > (9156) C9H10O8 > (9156) 246.173599243164 > (9156) > (9156) 115 > (9156) D > (9156) 6 > (9156) MyriaScreenII > (9156) http://myriascreen.com/ > (9156) C(=O)(O)[C@H]1C([C@](=O)O)C(CC1[C@@](=O)O)[C@@](=O)O > (9156) (1S,2S,3R,4R)cyclopentane-1,2,3,4-tetracarboxylic acid > (9156) 8 > (9156) 4 > (9156) 4 > (9156) -1.95713663101196 > (9156) -1.14703762531281 > (9156) 8 > (9156) 4 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -1.9900 -0.0200 0.0000 C 0 0 0 0 0 0 -1.4600 0.9000 0.0000 C 0 0 0 0 0 0 -0.4000 0.9000 0.0000 C 0 0 0 0 0 0 0.1400 -0.0200 0.0000 C 0 0 0 0 0 0 -0.4000 -0.9400 0.0000 C 0 0 0 0 0 0 -1.4600 -0.9400 0.0000 C 0 0 0 0 0 0 -0.0500 -1.5500 0.0000 C 0 0 0 0 0 0 1.0100 -1.5600 0.0000 O 0 0 0 0 0 0 0.9200 -0.0200 0.0000 O 0 0 0 0 0 0 1.4500 0.9000 0.0000 C 0 0 0 0 0 0 2.5200 0.9000 0.0000 C 0 0 0 0 0 0 3.0500 -0.0200 0.0000 C 0 0 0 0 0 0 -0.0200 1.5600 0.0000 C 0 0 0 0 0 0 1.0500 1.5500 0.0000 O 0 0 0 0 0 0 -3.0500 -0.0200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 3 4 2 0 3 13 1 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 2 0 13 14 1 0 M END > (9157) S261246 > (9157) C12H16O3 > (9157) 208.257232666016 > (9157) > (9157) 115 > (9157) E > (9157) 6 > (9157) MyriaScreenII > (9157) http://myriascreen.com/ > (9157) c1(cc(c(c(c1)CO)OCC=C)CO)C > (9157) [3-(hydroxymethyl)-5-methyl-2-prop-2-enyloxyphenyl]methan-1-ol > (9157) 3 > (9157) 4 > (9157) 6 > (9157) -3.4319212436676 > (9157) 2.07938671112061 > (9157) 3 > (9157) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -3.9900 7.5800 0.0000 O 0 0 0 0 0 0 -3.3800 6.9900 0.0000 C 0 0 0 0 0 0 -3.6100 6.0600 0.0000 C 0 0 0 0 0 0 -2.9200 5.4100 0.0000 C 0 0 0 0 0 0 -2.0100 5.6800 0.0000 C 0 0 0 0 0 0 -1.3200 5.0300 0.0000 C 0 0 0 0 0 0 -1.5400 4.1000 0.0000 C 0 0 0 0 0 0 -2.4600 3.8300 0.0000 C 0 0 0 0 0 0 -3.1500 4.4900 0.0000 C 0 0 0 0 0 0 -0.8600 3.4500 0.0000 C 0 0 0 0 0 0 0.0500 3.7200 0.0000 C 0 0 0 0 0 0 0.2800 4.6400 0.0000 C 0 0 0 0 0 0 -0.4200 5.2900 0.0000 C 0 0 0 0 0 0 -0.3500 5.5400 0.0000 O 0 0 0 0 0 0 0.9000 2.9200 0.0000 C 0 0 0 0 0 0 1.1100 2.2100 0.0000 C 0 0 0 0 0 0 1.1900 1.9100 0.0000 O 0 0 0 0 0 0 2.3200 2.0200 0.0000 C 0 0 0 0 0 0 3.5300 2.3500 0.0000 C 0 0 0 0 0 0 3.3800 1.5000 0.0000 O 0 0 0 0 0 0 4.5300 2.1700 0.0000 O 0 0 0 0 0 0 5.1400 2.9100 0.0000 C 0 0 0 0 0 0 0.6000 1.7000 0.0000 C 0 0 0 0 0 0 -0.2600 1.4400 0.0000 C 0 0 0 0 0 0 1.8700 3.2100 0.0000 O 0 0 0 0 0 0 0.9600 3.9900 0.0000 C 0 0 0 0 0 0 -1.7900 6.6000 0.0000 C 0 0 0 0 0 0 -2.4700 7.2600 0.0000 C 0 0 0 0 0 0 -1.0900 5.9500 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 28 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 27 1 0 5 29 1 0 6 7 1 0 6 13 1 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 10 24 1 0 11 12 1 0 11 15 1 0 11 26 1 0 12 13 1 0 13 14 2 0 15 16 1 0 15 23 1 0 15 25 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 23 24 1 0 27 28 2 0 M END > (9158) S262161 > (9158) C23H28O6 > (9158) 400.471710205078 > (9158) > (9158) 115 > (9158) F > (9158) 6 > (9158) MyriaScreenII > (9158) http://myriascreen.com/ > (9158) O=C1C=C2C(C3C(CC2)C2C(CC3=O)(C(C(=O)CC(=O)OC)(CC2)O)C)(C=C1)C > (9158) methyl 3-((15S,2R,14R)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0<2 ,7>.0<11,15>]heptadeca-3,6-dien-14-yl)-3-oxopropanoate > (9158) 6 > (9158) 4 > (9158) 4 > (9158) -4.60183620452881 > (9158) 2.80774450302124 > (9158) 6 > (9158) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 30 0 0 0 0 0 0 0 0999 V2000 -1.6700 0.9200 0.0000 O 0 0 0 0 0 0 -1.6700 0.2800 0.0000 C 0 0 0 0 0 0 -0.8500 -0.1900 0.0000 C 0 0 0 0 0 0 -0.8500 -1.1400 0.0000 C 0 0 0 0 0 0 -0.0300 -1.6100 0.0000 C 0 0 0 0 0 0 0.7900 -1.1400 0.0000 C 0 0 0 0 0 0 0.7900 -0.1900 0.0000 C 0 0 0 0 0 0 -0.0300 0.2800 0.0000 C 0 0 0 0 0 0 -0.0300 1.2200 0.0000 C 0 0 0 0 0 0 0.7900 1.6900 0.0000 C 0 0 0 0 0 0 1.6000 1.2200 0.0000 C 0 0 0 0 0 0 1.6000 0.2800 0.0000 C 0 0 0 0 0 0 3.7100 0.2800 0.0000 C 0 0 0 0 0 0 3.7100 1.1700 0.0000 C 0 0 0 0 0 0 2.6100 1.8000 0.0000 C 0 0 0 0 0 0 2.6100 2.4300 0.0000 O 0 0 0 0 0 0 1.6000 2.1600 0.0000 C 0 0 0 0 0 0 -1.6700 -1.6100 0.0000 C 0 0 0 0 0 0 -2.4900 -1.1300 0.0000 C 0 0 0 0 0 0 -2.4900 -0.1900 0.0000 C 0 0 0 0 0 0 -3.2400 -1.5700 0.0000 O 0 0 0 0 0 0 -3.7100 -0.7600 0.0000 C 0 0 0 0 0 0 -2.3300 -2.2800 0.0000 C 0 0 0 0 0 0 -1.2000 -2.4300 0.0000 C 0 0 0 0 0 0 -0.8500 0.9200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 25 1 0 2 3 1 0 2 19 1 0 2 20 1 0 3 4 1 0 3 8 1 0 3 25 1 0 4 5 2 0 4 18 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 15 1 0 11 17 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 1 0 18 23 1 0 18 24 1 0 19 20 1 0 19 21 1 0 21 22 1 0 M END > (9159) S262234 > (9159) C22H32O3 > (9159) 344.494293212891 > (9159) > (9159) 115 > (9159) G > (9159) 6 > (9159) MyriaScreenII > (9159) http://myriascreen.com/ > (9159) O1C23C4(C(=CCC5C4CCC4(C5CCC4O)C)C(C2(C3)OC)(C)C)C1 > (9159) (17S)-7-methoxy-8,8,17-trimethyl-4-oxahexacyclo[10.7.0.0<2,5>.0<2,9>.0<5,7>.0< 13,17>]nonadec-9-en-16-ol > (9159) 3 > (9159) 3 > (9159) 2 > (9159) -5.45722675323486 > (9159) 6.20929193496704 > (9159) 3 > (9159) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 1 0 0 0 0 0999 V2000 5.2700 -5.1000 0.0000 O 0 0 0 0 0 0 4.9800 -4.2700 0.0000 C 0 0 0 0 0 0 5.6100 -3.5300 0.0000 C 0 0 0 0 0 0 5.2800 -2.6200 0.0000 C 0 0 2 0 0 0 6.1400 -2.7800 0.0000 H 0 0 0 0 0 0 4.3200 -2.4500 0.0000 C 0 0 0 0 0 0 4.0000 -1.5500 0.0000 C 0 0 2 0 0 0 5.0000 -1.7200 0.0000 H 0 0 0 0 0 0 4.6200 -0.8100 0.0000 C 0 0 1 0 0 0 3.8300 -0.6700 0.0000 H 0 0 0 0 0 0 5.5700 -0.9800 0.0000 C 0 0 0 0 0 0 5.9000 -1.8900 0.0000 C 0 0 0 0 0 0 4.2900 0.1000 0.0000 C 0 0 1 0 0 0 5.3100 -0.0800 0.0000 H 0 0 0 0 0 0 3.3500 0.2700 0.0000 C 0 0 0 0 0 0 2.7200 -0.4700 0.0000 C 0 0 0 0 0 0 3.0500 -1.3800 0.0000 C 0 0 0 0 0 0 1.7600 -0.3000 0.0000 O 0 0 0 0 0 0 2.9600 1.3500 0.0000 C 0 0 0 0 0 0 3.8000 2.3500 0.0000 C 0 0 0 0 0 0 4.6700 2.2000 0.0000 C 0 0 0 0 0 0 2.0900 1.5000 0.0000 C 0 0 2 0 0 0 1.4400 1.5600 0.0000 H 0 0 0 0 0 0 1.7600 2.4100 0.0000 C 0 0 0 0 0 0 1.1400 3.1600 0.0000 C 0 0 0 0 0 0 0.3300 3.5300 0.0000 C 0 0 0 0 0 0 -0.0300 2.7300 0.0000 O 0 0 0 0 0 0 -0.6100 3.9500 0.0000 O 0 0 0 0 0 0 -1.4000 3.3900 0.0000 C 0 0 0 0 0 0 1.4700 0.7600 0.0000 C 0 0 0 0 0 0 2.3900 0.4400 0.0000 C 0 0 0 0 0 0 3.7000 -3.1900 0.0000 C 0 0 0 0 0 0 4.0300 -4.1000 0.0000 C 0 0 0 0 0 0 3.3700 -2.2800 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 33 1 0 4 3 1 0 4 5 1 1 4 6 1 0 4 12 1 0 7 6 1 0 6 32 1 0 6 34 1 0 7 8 1 6 7 9 1 0 7 17 1 0 9 10 1 1 9 11 1 0 9 13 1 0 11 12 1 0 13 14 1 6 13 15 1 0 13 21 1 0 15 16 1 0 15 19 1 0 15 31 1 0 16 17 1 0 16 18 1 0 19 20 1 0 22 19 1 0 20 21 1 0 22 23 1 6 22 24 1 0 22 30 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 32 33 1 0 M END > (9160) S262404 > (9160) C25H40O4 > (9160) 404.590209960938 > (9160) > (9160) 115 > (9160) H > (9160) 6 > (9160) MyriaScreenII > (9160) http://myriascreen.com/ > (9160) O=C1C[C@@H]2C([C@@H]3[C@@H](CC2)[C@H]2C(C(C3)O)(C(CC2)[C@H](CCC(=O)OC)C)C)(CC1)C > (9160) methyl (4S)-4-((1S,2S,11S,7R,10R,14R,15R)-16-hydroxy-2,15-dimethyl-5-oxotetrac yclo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoate > (9160) 4 > (9160) 3 > (9160) 5 > (9160) -6.0041069984436 > (9160) 6.96589136123657 > (9160) 4 > (9160) 1 $$$$ 12131116032D http://www.chemnavigator.com 8 8 0 0 0 0 0 0 0 0999 V2000 0.1500 0.3400 0.0000 C 0 0 0 0 0 0 -0.8300 0.3600 0.0000 C 0 0 0 0 0 0 -1.1800 -0.6000 0.0000 N 0 0 0 0 0 0 -0.3600 -1.2000 0.0000 N 0 0 0 0 0 0 0.4500 -0.6200 0.0000 C 0 0 0 0 0 0 1.3800 -0.9400 0.0000 C 0 0 0 0 0 0 -1.3800 1.2000 0.0000 N 0 0 0 0 0 0 0.7400 1.1500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 8 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 M END > (9161) ST092773 > (9161) C4H6ClN3 > (9161) 131.564559936523 > (9161) FREE > (9161) 115 > (9161) A > (9161) 7 > (9161) MyriaScreenII > (9161) http://myriascreen.com/ > (9161) c1(c(n[nH]c1C)N)Cl > (9161) 4-chloro-5-methylpyrazole-3-ylamine > (9161) 3 > (9161) 4 > (9161) 0 > (9161) -2.59423542022705 > (9161) 1.27146923542023 > (9161) 0 > (9161) 3 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -1.4000 1.3000 0.0000 N 0 0 0 0 0 0 -1.4000 0.3000 0.0000 C 0 0 0 0 0 0 -0.5900 -0.2900 0.0000 C 0 0 0 0 0 0 -1.1800 -1.1000 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0500 0.0000 N 0 0 0 0 0 0 0.0700 -2.3600 0.0000 C 0 0 0 0 0 0 0.8200 -1.6900 0.0000 C 0 0 0 0 0 0 1.7800 -2.0000 0.0000 C 0 0 0 0 0 0 1.9800 -2.9800 0.0000 C 0 0 0 0 0 0 1.2500 -3.6500 0.0000 C 0 0 0 0 0 0 0.2900 -3.3400 0.0000 C 0 0 0 0 0 0 2.9400 -3.2900 0.0000 C 0 0 0 0 0 0 -1.6800 -2.6400 0.0000 N 0 0 0 0 0 0 -2.4900 -2.0500 0.0000 N 0 0 0 0 0 0 -2.1800 -1.1000 0.0000 N 0 0 0 0 0 0 -0.0100 0.5100 0.0000 Cl 0 0 0 0 0 0 0.2200 -0.8800 0.0000 Cl 0 0 0 0 0 0 -2.3600 -0.0100 0.0000 N 0 0 0 0 0 0 -2.9400 0.8000 0.0000 N 0 0 0 0 0 0 -2.3600 1.6100 0.0000 N 0 0 0 0 0 0 -0.5900 1.8900 0.0000 C 0 0 0 0 0 0 -0.6900 2.8800 0.0000 C 0 0 0 0 0 0 0.1200 3.4700 0.0000 C 0 0 0 0 0 0 1.0300 3.0600 0.0000 C 0 0 0 0 0 0 1.1300 2.0700 0.0000 C 0 0 0 0 0 0 0.3200 1.4700 0.0000 C 0 0 0 0 0 0 1.8400 3.6500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 15 2 0 5 6 1 0 5 13 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 13 14 2 0 14 15 1 0 18 19 1 0 19 20 2 0 21 22 1 0 21 26 2 0 22 23 2 0 23 24 1 0 24 25 2 0 24 27 1 0 25 26 1 0 M END > (9162) ST092783 > (9162) C17H14Cl2N8 > (9162) 401.257476806641 > (9162) > (9162) 115 > (9162) B > (9162) 7 > (9162) MyriaScreenII > (9162) http://myriascreen.com/ > (9162) n1(c(C(c2n(c3ccc(C)cc3)nnn2)(Cl)Cl)nnn1)c1ccc(C)cc1 > (9162) 5-{dichloro[1-(4-methylphenyl)(1,2,3,4-tetraazol-5-yl)]methyl}-1-(4-methylphen yl)-1,2,3,4-tetraazole > (9162) 8 > (9162) 4 > (9162) 2 > (9162) -5.36637496948242 > (9162) 5.52662897109985 > (9162) 0 > (9162) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 33 0 0 0 0 0 0 0 0999 V2000 -1.4700 -1.7600 0.0000 C 0 0 0 0 0 0 -1.4700 -0.7500 0.0000 C 0 0 0 0 0 0 -0.5900 -0.2600 0.0000 C 0 0 0 0 0 0 0.2800 -0.7700 0.0000 C 0 0 0 0 0 0 0.2800 -1.7400 0.0000 C 0 0 0 0 0 0 -0.5900 -2.2600 0.0000 C 0 0 0 0 0 0 -1.4700 -2.7500 0.0000 O 0 0 0 0 0 0 1.1500 -0.2600 0.0000 C 0 0 0 0 0 0 1.1500 0.7500 0.0000 C 0 0 0 0 0 0 0.2800 1.2500 0.0000 C 0 0 0 0 0 0 -0.5900 0.7500 0.0000 C 0 0 0 0 0 0 2.1000 1.0500 0.0000 C 0 0 0 0 0 0 2.6800 0.2600 0.0000 C 0 0 0 0 0 0 2.1000 -0.5700 0.0000 C 0 0 0 0 0 0 3.6700 0.3600 0.0000 C 0 0 0 0 0 0 4.0800 1.2700 0.0000 C 0 0 0 0 0 0 3.5100 2.0600 0.0000 C 0 0 0 0 0 0 2.5200 1.9600 0.0000 C 0 0 0 0 0 0 1.7400 1.9800 0.0000 C 0 0 0 0 0 0 2.3700 2.7700 0.0000 C 0 0 0 0 0 0 1.3900 2.0400 0.0000 O 0 0 0 0 0 0 0.8900 1.7100 0.0000 C 0 0 0 0 0 0 -2.3200 -0.2600 0.0000 C 0 0 0 0 0 0 -3.1900 -0.7700 0.0000 C 0 0 0 0 0 0 -3.1900 -1.7400 0.0000 C 0 0 0 0 0 0 -2.3200 -2.2600 0.0000 C 0 0 0 0 0 0 -4.0500 -1.2000 0.0000 O 0 0 0 0 0 0 -1.7300 0.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 7 1 0 1 26 1 0 2 3 1 0 2 23 1 0 2 28 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 12 1 0 9 22 1 0 10 11 1 0 12 13 1 0 12 18 1 0 12 19 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 21 2 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 M END > (9163) ST092786 > (9163) C25H38O3 > (9163) 386.574920654297 > (9163) > (9163) 115 > (9163) C > (9163) 7 > (9163) MyriaScreenII > (9163) http://myriascreen.com/ > (9163) O1C23C(C4C(C5C(C6(CCCCC6C5)C(C)=O)(C)CC4)CC12)(CCC(C3)O)C > (9163) 9-acetyl-17-hydroxy-10,14-dimethyl-20-oxahexacyclo[11.9.0.0<2,10>.0<4,9>.0<14, 19>.0<19,21>]docosane > (9163) 3 > (9163) 3 > (9163) 2 > (9163) -6.04771900177002 > (9163) 7.37341165542603 > (9163) 3 > (9163) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -0.8300 -0.9300 0.0000 C 0 0 0 0 0 0 0.0300 -1.4300 0.0000 C 0 0 0 0 0 0 0.9000 -0.9300 0.0000 C 0 0 0 0 0 0 0.9000 0.0700 0.0000 C 0 0 0 0 0 0 0.0300 0.5900 0.0000 C 0 0 0 0 0 0 -0.8300 0.0700 0.0000 C 0 0 0 0 0 0 1.7600 0.5900 0.0000 C 0 0 0 0 0 0 2.6200 0.0700 0.0000 C 0 0 0 0 0 0 2.6200 -0.9300 0.0000 C 0 0 0 0 0 0 1.7600 -1.4300 0.0000 C 0 0 0 0 0 0 3.4800 0.5900 0.0000 C 0 0 0 0 0 0 3.4800 1.5900 0.0000 C 0 0 0 0 0 0 2.6200 2.0900 0.0000 C 0 0 0 0 0 0 1.7600 1.5900 0.0000 C 0 0 0 0 0 0 3.3700 2.7700 0.0000 C 0 0 0 0 0 0 3.1400 3.7300 0.0000 O 0 0 0 0 0 0 4.3200 2.4500 0.0000 O 0 0 0 0 0 0 1.9400 2.8100 0.0000 C 0 0 0 0 0 0 3.4800 -0.4300 0.0000 C 0 0 0 0 0 0 0.9000 -1.9300 0.0000 C 0 0 0 0 0 0 0.0300 -2.4300 0.0000 C 0 0 0 0 0 0 -0.8300 -2.9300 0.0000 C 0 0 0 0 0 0 -1.6900 -2.4300 0.0000 C 0 0 0 0 0 0 -1.6900 -1.4300 0.0000 C 0 0 0 0 0 0 -2.5600 -0.9300 0.0000 C 0 0 0 0 0 0 -3.4200 -1.4300 0.0000 C 0 0 0 0 0 0 -3.4200 -2.4300 0.0000 C 0 0 0 0 0 0 -2.5600 -2.9300 0.0000 C 0 0 0 0 0 0 -1.9600 -3.7500 0.0000 C 0 0 0 0 0 0 -3.1500 -3.7200 0.0000 C 0 0 0 0 0 0 -4.3000 -1.9300 0.0000 O 0 0 0 0 0 0 -1.7100 -0.3900 0.0000 C 0 0 0 0 0 0 0.0200 -0.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 1 0 2 3 1 0 2 21 1 0 2 33 1 0 3 4 1 0 3 10 1 0 3 20 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 11 1 0 8 19 1 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 13 18 1 0 15 16 1 0 15 17 2 0 21 22 1 0 22 23 1 0 23 24 1 0 23 28 1 0 24 25 1 0 24 32 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 31 1 0 28 29 1 0 28 30 1 0 M END > (9164) ST092793 > (9164) C30H48O3 > (9164) 456.709320068359 > (9164) > (9164) 115 > (9164) D > (9164) 7 > (9164) MyriaScreenII > (9164) http://myriascreen.com/ > (9164) C1C2C(C3(C(C4C(CCC(C4)(C(O)=O)C)(C)CC3)=C1)C)(CCC1C2(CCC(C1(C)C)O)C)C > (9164) 18-hydroxy-1,2,5,8,15,19,19-heptamethylpentacyclo[12.8.0.0<2,11>.0<5,10>.0<15, 20>]docos-11-ene-8-carboxylic acid > (9164) 3 > (9164) 3 > (9164) 3 > (9164) -7.44311857223511 > (9164) 11.0590801239014 > (9164) 3 > (9164) 2 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 0 0 0 0 0 0999 V2000 -0.3400 -1.4300 0.0000 C 0 0 0 0 0 0 0.5300 -0.9300 0.0000 C 0 0 0 0 0 0 0.5300 0.0700 0.0000 C 0 0 0 0 0 0 1.3900 0.5900 0.0000 C 0 0 0 0 0 0 2.2500 0.0700 0.0000 C 0 0 0 0 0 0 2.2500 -0.9300 0.0000 C 0 0 0 0 0 0 1.3900 -1.4300 0.0000 C 0 0 0 0 0 0 3.1100 0.5900 0.0000 C 0 0 0 0 0 0 3.1100 1.5900 0.0000 C 0 0 0 0 0 0 2.2500 2.0900 0.0000 C 0 0 0 0 0 0 1.3900 1.5900 0.0000 C 0 0 0 0 0 0 3.0000 2.7700 0.0000 C 0 0 0 0 0 0 3.9300 2.4500 0.0000 O 0 0 0 0 0 0 4.6700 3.1000 0.0000 C 0 0 0 0 0 0 2.7700 3.7400 0.0000 O 0 0 0 0 0 0 1.5700 2.8100 0.0000 C 0 0 0 0 0 0 3.1100 -0.4300 0.0000 C 0 0 0 0 0 0 -0.3400 0.5900 0.0000 C 0 0 0 0 0 0 -1.2000 0.0700 0.0000 C 0 0 0 0 0 0 -1.2000 -0.9300 0.0000 C 0 0 0 0 0 0 -2.0600 -1.4300 0.0000 C 0 0 0 0 0 0 -2.0600 -2.4300 0.0000 C 0 0 0 0 0 0 -1.2000 -2.9300 0.0000 C 0 0 0 0 0 0 -0.3400 -2.4300 0.0000 C 0 0 0 0 0 0 -2.9200 -2.9300 0.0000 C 0 0 0 0 0 0 -3.7900 -2.4300 0.0000 C 0 0 0 0 0 0 -3.7900 -1.4300 0.0000 C 0 0 0 0 0 0 -2.9200 -0.9300 0.0000 C 0 0 0 0 0 0 -4.6700 -2.9300 0.0000 O 0 0 0 0 0 0 -2.3300 -3.7400 0.0000 C 0 0 0 0 0 0 -3.5200 -3.7200 0.0000 C 0 0 0 0 0 0 -2.0700 -0.3900 0.0000 C 0 0 0 0 0 0 -2.0800 0.5900 0.0000 O 0 0 0 0 0 0 0.5300 -1.9300 0.0000 C 0 0 0 0 0 0 -0.3500 -0.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 24 1 0 1 35 1 0 2 3 1 0 2 7 1 0 2 34 1 0 3 4 1 0 3 18 2 0 4 5 1 0 4 11 1 0 5 6 1 0 5 8 1 0 5 17 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 16 1 0 12 13 1 0 12 15 2 0 13 14 1 0 18 19 1 0 19 20 1 0 19 33 2 0 20 21 1 0 21 22 1 0 21 28 1 0 21 32 1 0 22 23 1 0 22 25 1 0 23 24 1 0 25 26 1 0 25 30 1 0 25 31 1 0 26 27 1 0 26 29 1 0 27 28 1 0 M END > (9165) ST092794 > (9165) C31H48O4 > (9165) 484.7197265625 > (9165) > (9165) 115 > (9165) E > (9165) 7 > (9165) MyriaScreenII > (9165) http://myriascreen.com/ > (9165) C1C2(C3(C(C4C(CCC(C4)(C(OC)=O)C)(C)CC3)=CC(C2C2(C(C(C(O)CC2)(C)C)C1)C)=O)C)C > (9165) methyl 18-hydroxy-1,2,5,8,15,19,19-heptamethyl-13-oxopentacyclo[12.8.0.0<2,11> .0<5,10>.0<15,20>]docos-11-ene-8-carboxylate > (9165) 4 > (9165) 3 > (9165) 3 > (9165) -7.32069206237793 > (9165) 9.88983726501465 > (9165) 4 > (9165) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.9400 1.5700 0.0000 C 0 0 0 0 0 0 -2.9400 0.6100 0.0000 C 0 0 0 0 0 0 -2.0000 0.2700 0.0000 O 0 0 0 0 0 0 -1.4000 1.0900 0.0000 C 0 0 0 0 0 0 -2.0000 1.8900 0.0000 C 0 0 0 0 0 0 -0.3800 1.0900 0.0000 C 0 0 0 0 0 0 0.1200 0.2300 0.0000 S 0 0 0 0 0 0 1.1400 0.2300 0.0000 C 0 0 0 0 0 0 1.6700 -0.6100 0.0000 C 0 0 0 0 0 0 1.3700 -1.5500 0.0000 O 0 0 0 0 0 0 2.2200 -2.1100 0.0000 C 0 0 0 0 0 0 2.9600 -1.5200 0.0000 C 0 0 0 0 0 0 2.6600 -0.5900 0.0000 C 0 0 0 0 0 0 3.9400 -1.8400 0.0000 C 0 0 0 0 0 0 4.6800 -1.1600 0.0000 O 0 0 0 0 0 0 4.1500 -2.8000 0.0000 O 0 0 0 0 0 0 2.3300 -3.1400 0.0000 C 0 0 0 0 0 0 -3.7900 0.0200 0.0000 C 0 0 0 0 0 0 -3.7800 2.1300 0.0000 C 0 0 0 0 0 0 -4.6800 1.7400 0.0000 O 0 0 0 0 0 0 -3.6700 3.1400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 18 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 11 17 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 19 20 2 0 19 21 1 0 M END > (9166) ST092803 > (9166) C14H14O6S > (9166) 310.327545166016 > (9166) > (9166) 115 > (9166) F > (9166) 7 > (9166) MyriaScreenII > (9166) http://myriascreen.com/ > (9166) c1(c(oc(c1)CSCc1oc(C)c(c1)C(=O)O)C)C(=O)O > (9166) 5-{[(4-carboxy-5-methyl(2-furyl))methylthio]methyl}-2-methylfuran-3-carboxylic acid > (9166) 6 > (9166) 4 > (9166) 8 > (9166) -3.95665001869202 > (9166) 3.39164257049561 > (9166) 6 > (9166) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.2000 -1.5400 0.0000 C 0 0 0 0 0 0 -1.3100 -2.0300 0.0000 N 0 0 0 0 0 0 -0.4400 -1.5400 0.0000 C 0 0 0 0 0 0 -0.4400 -0.5300 0.0000 N 0 0 0 0 0 0 -1.3100 -0.0100 0.0000 C 0 0 0 0 0 0 -2.2000 -0.5300 0.0000 N 0 0 0 0 0 0 -1.3100 0.9900 0.0000 N 0 0 0 0 0 0 -0.4100 1.4800 0.0000 N 0 0 0 0 0 0 0.4600 0.9900 0.0000 C 0 0 0 0 0 0 1.3200 1.5000 0.0000 C 0 0 0 0 0 0 1.3200 2.4900 0.0000 C 0 0 0 0 0 0 2.1600 2.9900 0.0000 C 0 0 0 0 0 0 3.0300 2.4800 0.0000 C 0 0 0 0 0 0 3.8900 2.9800 0.0000 Cl 0 0 0 0 0 0 3.0300 1.5100 0.0000 C 0 0 0 0 0 0 2.1600 0.9900 0.0000 C 0 0 0 0 0 0 0.4200 -2.0400 0.0000 N 0 0 0 0 0 0 1.2800 -1.5500 0.0000 C 0 0 0 0 0 0 2.1200 -2.0700 0.0000 C 0 0 0 0 0 0 3.0200 -1.5500 0.0000 C 0 0 0 0 0 0 3.0200 -0.5700 0.0000 C 0 0 0 0 0 0 3.9000 -0.1100 0.0000 F 0 0 0 0 0 0 2.1400 -0.0500 0.0000 C 0 0 0 0 0 0 1.2800 -0.5400 0.0000 C 0 0 0 0 0 0 -3.0700 -2.0100 0.0000 N 0 0 0 0 0 0 -3.9000 -1.4800 0.0000 C 0 0 0 0 0 0 -3.0900 -2.9900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 25 1 0 2 3 2 0 3 4 1 0 3 17 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 16 2 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 25 26 1 0 25 27 1 0 M END > (9167) ST092806 > (9167) C18H17ClFN7 > (9167) 385.831268310547 > (9167) AcOH > (9167) 115 > (9167) G > (9167) 7 > (9167) MyriaScreenII > (9167) http://myriascreen.com/ > (9167) c1(nc(Nc2ccc(cc2)F)nc(n1)N =C\c1ccc(cc1)Cl)N(C)C > (9167) (4-{[(1E)-2-(4-chlorophenyl)-1-azavinyl]amino}-6-[(4-fluorophenyl)amino](1,3,5 -triazin-2-yl))dimethylamine > (9167) 7 > (9167) 4 > (9167) 1 > (9167) -4.78860569000244 > (9167) 4.11698150634766 > (9167) 0 > (9167) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.1800 -0.8800 0.0000 N 0 0 0 0 0 0 -0.3700 -1.4800 0.0000 C 0 0 0 0 0 0 0.4200 -0.8800 0.0000 N 0 0 0 0 0 0 0.1200 0.0500 0.0000 N 0 0 0 0 0 0 -0.8700 0.0500 0.0000 C 0 0 0 0 0 0 -1.5300 0.7700 0.0000 C 0 0 0 0 0 0 -2.5100 0.5500 0.0000 C 0 0 0 0 0 0 -3.1900 1.2900 0.0000 C 0 0 0 0 0 0 -2.9100 2.2400 0.0000 C 0 0 0 0 0 0 -1.9300 2.4700 0.0000 C 0 0 0 0 0 0 -1.2300 1.7500 0.0000 C 0 0 0 0 0 0 1.3300 -1.3000 0.0000 C 0 0 0 0 0 0 2.1800 -0.6800 0.0000 N 0 0 0 0 0 0 2.1000 0.3100 0.0000 C 0 0 0 0 0 0 2.9200 0.8800 0.0000 C 0 0 0 0 0 0 3.8100 0.4500 0.0000 Cl 0 0 0 0 0 0 2.8500 1.8800 0.0000 C 0 0 0 0 0 0 1.9400 2.3300 0.0000 C 0 0 0 0 0 0 1.1100 1.7500 0.0000 C 0 0 0 0 0 0 1.2100 0.7300 0.0000 C 0 0 0 0 0 0 -0.3900 -2.4700 0.0000 S 0 0 0 0 0 0 -2.1300 -1.1800 0.0000 C 0 0 0 0 0 0 -2.3500 -2.1500 0.0000 C 0 0 0 0 0 0 -3.2900 -2.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 22 1 0 2 3 1 0 2 21 2 0 3 4 1 0 3 12 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 20 1 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 1 0 23 24 2 0 M END > (9168) ST092811 > (9168) C18H17ClN4S > (9168) 356.878631591797 > (9168) > (9168) 115 > (9168) H > (9168) 7 > (9168) MyriaScreenII > (9168) http://myriascreen.com/ > (9168) n1(c(n(CNc2c(Cl)cccc2)nc1c1ccccc1)=S)CC=C > (9168) 1-{[(2-chlorophenyl)amino]methyl}-3-phenyl-4-prop-2-enyl-1,2,4-triazoline-5-th ione > (9168) 4 > (9168) 4 > (9168) 4 > (9168) -5.0272011756897 > (9168) 4.74753522872925 > (9168) 0 > (9168) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 2.9800 -2.3100 0.0000 N 0 0 0 0 0 0 2.0800 -1.9100 0.0000 C 0 0 0 0 0 0 2.1900 -0.9300 0.0000 C 0 0 0 0 0 0 3.1500 -0.7300 0.0000 C 0 0 0 0 0 0 3.6400 -1.5700 0.0000 C 0 0 0 0 0 0 4.6300 -1.6000 0.0000 C 0 0 0 0 0 0 5.1400 -0.7400 0.0000 C 0 0 0 0 0 0 4.6400 0.1200 0.0000 C 0 0 0 0 0 0 3.6500 0.1300 0.0000 C 0 0 0 0 0 0 1.5600 -0.3700 0.0000 C 0 0 0 0 0 0 0.7600 -0.6300 0.0000 C 0 0 0 0 0 0 0.1300 -0.0600 0.0000 N 0 0 0 0 0 0 -0.6700 -0.3100 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.1200 1.0800 0.0000 C 0 0 0 0 0 0 -1.7300 1.6600 0.0000 C 0 0 0 0 0 0 -1.7500 2.8400 0.0000 O 0 0 0 0 0 0 -2.8800 3.2000 0.0000 C 0 0 0 0 0 0 -3.5600 2.2300 0.0000 C 0 0 0 0 0 0 -2.8600 1.2800 0.0000 C 0 0 0 0 0 0 -2.1100 -0.0100 0.0000 N 0 0 0 0 0 0 -2.2900 -0.8300 0.0000 C 0 0 0 0 0 0 -3.0900 -1.0800 0.0000 C 0 0 0 0 0 0 -3.3400 -2.3300 0.0000 O 0 0 0 0 0 0 -4.6200 -2.4700 0.0000 C 0 0 0 0 0 0 -5.1400 -1.3100 0.0000 C 0 0 0 0 0 0 -4.2000 -0.4400 0.0000 C 0 0 0 0 0 0 -5.0300 -3.2000 0.0000 Br 0 0 0 0 0 0 -1.6600 -1.4000 0.0000 O 0 0 0 0 0 0 -0.8500 -1.1400 0.0000 O 0 0 0 0 0 0 1.3400 -2.3200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 31 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 30 2 0 14 15 2 0 14 21 1 0 15 16 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 1 0 22 23 1 0 22 29 2 0 23 24 1 0 23 27 2 0 24 25 1 0 25 26 2 0 25 28 1 0 26 27 1 0 M END > (9169) ST092818 > (9169) C23H20BrN3O4 > (9169) 482.333618164063 > (9169) > (9169) 115 > (9169) A > (9169) 8 > (9169) MyriaScreenII > (9169) http://myriascreen.com/ > (9169) [nH]1c(c(CCNC(/C(=C\c2occc2)NC(c2oc(Br)cc2)=O)=O)c2c1cccc2)C > (9169) (2Z)-2-[(5-bromo(2-furyl))carbonylamino]-3-(2-furyl)-N-[2-(2-methylindol-3-yl) ethyl]prop-2-enamide > (9169) 7 > (9169) 4 > (9169) 6 > (9169) -5.4907660484314 > (9169) 5.52421379089355 > (9169) 4 > (9169) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.0100 0.8800 0.0000 C 0 0 0 0 0 0 -0.5000 1.7400 0.0000 N 0 0 0 0 0 0 -1.0000 2.6100 0.0000 N 0 0 0 0 0 0 -2.0000 2.6100 0.0000 C 0 0 0 0 0 0 -2.5000 1.7600 0.0000 C 0 0 0 0 0 0 -2.0100 0.8900 0.0000 C 0 0 0 0 0 0 -2.5100 0.0300 0.0000 C 0 0 0 0 0 0 -3.5100 0.0300 0.0000 C 0 0 0 0 0 0 -4.0100 0.9000 0.0000 C 0 0 0 0 0 0 -3.5000 1.7600 0.0000 C 0 0 0 0 0 0 -0.5200 0.0100 0.0000 N 0 0 0 0 0 0 0.4800 0.0000 0.0000 N 0 0 0 0 0 0 0.9800 -0.8700 0.0000 C 0 0 0 0 0 0 0.4800 -1.7400 0.0000 S 0 0 0 0 0 0 1.9800 -0.8800 0.0000 N 0 0 0 0 0 0 2.5000 -1.7500 0.0000 C 0 0 0 0 0 0 3.5000 -1.7500 0.0000 C 0 0 0 0 0 0 4.0100 -2.6100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 M END > (9170) ST092820 > (9170) C12H13N5S > (9170) 259.334930419922 > (9170) > (9170) 115 > (9170) B > (9170) 8 > (9170) MyriaScreenII > (9170) http://myriascreen.com/ > (9170) c1(nncc2c1cccc2)NNC(=S)NCC=C > (9170) (2-phthalazinylhydrazino)(prop-2-enylamino)methane-1-thione > (9170) 5 > (9170) 4 > (9170) 3 > (9170) -3.1872775554657 > (9170) 0.806125342845917 > (9170) 0 > (9170) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.8100 -1.6800 0.0000 S 0 0 0 0 0 0 0.0000 -1.1000 0.0000 C 0 0 0 0 0 0 -0.3100 -0.1400 0.0000 C 0 0 0 0 0 0 -1.3100 -0.1400 0.0000 C 0 0 0 0 0 0 -1.6200 -1.1000 0.0000 C 0 0 0 0 0 0 -2.5700 -1.4100 0.0000 C 0 0 0 0 0 0 -1.9000 0.6700 0.0000 C 0 0 0 0 0 0 -1.4900 1.5800 0.0000 N 0 0 0 0 0 0 -0.5100 1.7900 0.0000 C 0 0 0 0 0 0 -0.4100 2.7900 0.0000 N 0 0 0 0 0 0 -1.3200 3.1900 0.0000 C 0 0 0 0 0 0 -1.9900 2.4500 0.0000 C 0 0 0 0 0 0 -2.9600 2.6600 0.0000 C 0 0 0 0 0 0 -3.2700 3.6100 0.0000 C 0 0 0 0 0 0 -2.6000 4.3500 0.0000 C 0 0 0 0 0 0 -1.6300 4.1400 0.0000 C 0 0 0 0 0 0 0.9500 -1.4100 0.0000 C 0 0 0 0 0 0 1.1600 -2.3900 0.0000 N 0 0 0 0 0 0 2.1100 -2.7000 0.0000 N 0 0 0 0 0 0 2.3200 -3.6800 0.0000 C 0 0 0 0 0 0 3.2700 -3.9900 0.0000 O 0 0 0 0 0 0 1.5700 -4.3500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 17 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 M END > (9171) ST092829 > (9171) C15H15N5OS > (9171) 313.383209228516 > (9171) > (9171) 115 > (9171) C > (9171) 8 > (9171) MyriaScreenII > (9171) http://myriascreen.com/ > (9171) s1c(/C=N C(=O)N)cc(c1C)Cn1c2c(nc1)cccc2 > (9171) N-{(1E)-2-[4-(benzimidazolylmethyl)-5-methyl(2-thienyl)]-1-azavinyl}aminoamide > (9171) 6 > (9171) 4 > (9171) 4 > (9171) -4.2606372833252 > (9171) 3.3385169506073 > (9171) 1 > (9171) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.0500 3.6700 0.0000 C 0 0 0 0 0 0 -0.0800 3.6700 0.0000 O 0 0 0 0 0 0 0.4000 2.8300 0.0000 C 0 0 0 0 0 0 1.3800 2.8300 0.0000 C 0 0 0 0 0 0 1.8600 1.9900 0.0000 C 0 0 0 0 0 0 1.3800 1.1500 0.0000 C 0 0 0 0 0 0 0.4000 1.1500 0.0000 C 0 0 0 0 0 0 -0.0800 1.9900 0.0000 C 0 0 0 0 0 0 1.8600 0.3100 0.0000 N 0 0 0 0 0 0 1.3800 -0.5300 0.0000 C 0 0 0 0 0 0 1.8600 -1.3700 0.0000 C 0 0 0 0 0 0 1.3800 -2.2200 0.0000 C 0 0 0 0 0 0 1.3800 -3.1900 0.0000 C 0 0 0 0 0 0 0.5300 -3.6700 0.0000 N 0 0 0 0 0 0 -0.3100 -3.1900 0.0000 C 0 0 0 0 0 0 -1.1500 -3.6700 0.0000 C 0 0 0 0 0 0 -1.9900 -3.1900 0.0000 C 0 0 0 0 0 0 -1.9900 -2.2200 0.0000 C 0 0 0 0 0 0 -1.1500 -1.7300 0.0000 C 0 0 0 0 0 0 -0.3100 -2.2200 0.0000 C 0 0 0 0 0 0 -2.8300 -3.6700 0.0000 F 0 0 0 0 0 0 2.8300 -1.3700 0.0000 O 0 0 0 0 0 0 0.4000 -0.5300 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 10 11 1 0 10 23 2 0 11 12 1 0 11 22 2 0 12 13 2 0 12 20 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 17 21 1 0 18 19 2 0 19 20 1 0 M END > (9172) ST092833 > (9172) C17H13FN2O3 > (9172) 312.30029296875 > (9172) > (9172) 115 > (9172) D > (9172) 8 > (9172) MyriaScreenII > (9172) http://myriascreen.com/ > (9172) COc1ccc(cc1)NC(C(c1c[nH]c2cc(ccc12)F)=O)=O > (9172) 2-(6-fluoroindol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide > (9172) 5 > (9172) 4 > (9172) 2 > (9172) -4.00648736953735 > (9172) 2.60266828536987 > (9172) 3 > (9172) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.7900 -1.2400 0.0000 C 0 0 0 0 0 0 0.2100 -0.4200 0.0000 C 0 0 0 0 0 0 -0.7500 -0.7300 0.0000 C 0 0 0 0 0 0 -0.7500 -1.7400 0.0000 C 0 0 0 0 0 0 0.2100 -2.0400 0.0000 S 0 0 0 0 0 0 -1.6000 -2.2300 0.0000 N 0 0 0 0 0 0 -2.4800 -1.7200 0.0000 C 0 0 0 0 0 0 -2.4800 -0.7400 0.0000 C 0 0 0 0 0 0 -1.6000 -0.2300 0.0000 C 0 0 0 0 0 0 -1.6000 0.7800 0.0000 C 0 0 0 0 0 0 -3.3600 -2.2200 0.0000 C 0 0 0 0 0 0 0.5300 0.5500 0.0000 N 0 0 0 0 0 0 -0.1400 1.3000 0.0000 C 0 0 0 0 0 0 -0.4900 1.2200 0.0000 O 0 0 0 0 0 0 0.1600 2.2400 0.0000 C 0 0 0 0 0 0 1.5000 0.7500 0.0000 C 0 0 0 0 0 0 2.1600 0.0100 0.0000 O 0 0 0 0 0 0 1.8100 1.7100 0.0000 C 0 0 0 0 0 0 1.8000 -1.1800 0.0000 C 0 0 0 0 0 0 2.3600 -0.3600 0.0000 N 0 0 0 0 0 0 3.3100 -0.6500 0.0000 O 0 0 0 0 0 0 3.3400 -1.6400 0.0000 C 0 0 0 0 0 0 2.4000 -1.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 7 11 1 0 8 9 2 0 9 10 1 0 12 13 1 0 12 16 1 0 13 14 2 0 13 15 1 0 16 17 2 0 16 18 1 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 1 0 22 23 2 0 M END > (9173) ST092839 > (9173) C16H15N3O3S > (9173) 329.379516601563 > (9173) > (9173) 115 > (9173) E > (9173) 8 > (9173) MyriaScreenII > (9173) http://myriascreen.com/ > (9173) c1(c(c2c(cc(nc2s1)C)C)N(C(=O)C)C(=O)C)c1nocc1 > (9173) N-acetyl-N-(2-isoxazol-3-yl-4,6-dimethylthiopheno[2,3-b]pyridin-3-yl)acetamide > (9173) 6 > (9173) 4 > (9173) 1 > (9173) -3.77767419815063 > (9173) 0.788104116916656 > (9173) 3 > (9173) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 3.4500 -0.4800 0.0000 C 0 0 0 0 0 0 2.5900 -0.9900 0.0000 C 0 0 0 0 0 0 1.7200 -0.4900 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.0100 -0.5000 0.0000 N 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4700 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 1.0000 0.0000 C 0 0 0 0 0 0 -5.1900 0.5000 0.0000 C 0 0 0 0 0 0 -5.1900 -0.5100 0.0000 C 0 0 0 0 0 0 -4.3300 -1.0000 0.0000 C 0 0 0 0 0 0 -6.0600 1.0000 0.0000 C 0 0 0 0 0 0 -6.0500 2.0000 0.0000 C 0 0 0 0 0 0 -5.1800 2.5000 0.0000 C 0 0 0 0 0 0 -4.3200 1.9900 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0000 0.0000 O 0 0 0 0 0 0 0.8600 -2.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.9900 0.0000 C 0 0 0 0 0 0 4.3300 -0.9800 0.0000 N 0 0 0 0 0 0 5.1900 -0.4800 0.0000 C 0 0 0 0 0 0 6.0600 -0.9700 0.0000 C 0 0 0 0 0 0 4.3300 -1.9800 0.0000 C 0 0 0 0 0 0 5.2000 -2.4800 0.0000 C 0 0 0 0 0 0 3.4500 0.5200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 28 2 0 2 3 2 0 2 22 1 0 3 4 1 0 4 5 1 0 4 20 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 19 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 1 0 11 18 2 0 12 13 1 0 12 15 2 0 13 14 2 0 15 16 1 0 16 17 2 0 17 18 1 0 20 21 1 0 21 22 2 0 23 24 1 0 23 26 1 0 24 25 1 0 26 27 1 0 M END > (9174) ST092862 > (9174) C24H26N2O2 > (9174) 374.482727050781 > (9174) > (9174) 115 > (9174) F > (9174) 8 > (9174) MyriaScreenII > (9174) http://myriascreen.com/ > (9174) C(c1cc(NCCC(c2cc3ccccc3cc2)=O)ccc1)(N(CC)CC)=O > (9174) N,N-diethyl{3-[(3-(2-naphthyl)-3-oxopropyl)amino]phenyl}carboxamide > (9174) 4 > (9174) 4 > (9174) 7 > (9174) -5.45660495758057 > (9174) 5.17517232894897 > (9174) 2 > (9174) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 4.7100 -1.7400 0.0000 C 0 0 0 0 0 0 3.8500 -1.2400 0.0000 C 0 0 0 0 0 0 3.8400 -0.2500 0.0000 C 0 0 0 0 0 0 2.9900 0.2400 0.0000 C 0 0 0 0 0 0 2.1400 -0.2600 0.0000 C 0 0 0 0 0 0 1.2800 0.2300 0.0000 N 0 0 0 0 0 0 0.4300 -0.2600 0.0000 C 0 0 0 0 0 0 -0.4200 0.2300 0.0000 C 0 0 0 0 0 0 -1.2800 -0.2700 0.0000 C 0 0 0 0 0 0 -2.1400 0.2300 0.0000 C 0 0 0 0 0 0 -2.9900 -0.2700 0.0000 C 0 0 0 0 0 0 -3.8400 0.2200 0.0000 C 0 0 0 0 0 0 -3.8500 1.2100 0.0000 C 0 0 0 0 0 0 -4.7000 1.7100 0.0000 C 0 0 0 0 0 0 -5.4800 2.7300 0.0000 C 0 0 0 0 0 0 -5.5600 1.2000 0.0000 C 0 0 0 0 0 0 -4.0100 2.4000 0.0000 C 0 0 0 0 0 0 -2.9900 1.7100 0.0000 C 0 0 0 0 0 0 -2.1300 1.2100 0.0000 C 0 0 0 0 0 0 -1.2800 -1.2500 0.0000 O 0 0 0 0 0 0 2.1400 -1.2500 0.0000 C 0 0 0 0 0 0 3.0000 -1.7400 0.0000 C 0 0 0 0 0 0 4.7100 -2.7300 0.0000 O 0 0 0 0 0 0 5.5600 -1.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 23 2 0 1 24 1 0 2 3 1 0 2 22 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 21 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 20 2 0 10 11 1 0 10 19 2 0 11 12 2 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 1 0 14 16 1 0 14 17 1 0 18 19 1 0 21 22 1 0 M END > (9175) ST092867 > (9175) C20H23NO3 > (9175) 325.407562255859 > (9175) > (9175) 115 > (9175) G > (9175) 8 > (9175) MyriaScreenII > (9175) http://myriascreen.com/ > (9175) C(c1ccc(NCCC(c2ccc(C(C)(C)C)cc2)=O)cc1)(=O)O > (9175) 4-({3-[4-(tert-butyl)phenyl]-3-oxopropyl}amino)benzoic acid > (9175) 4 > (9175) 4 > (9175) 4 > (9175) -5.00523662567139 > (9175) 5.43592214584351 > (9175) 3 > (9175) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 26 0 0 0 0 0 0 0 0999 V2000 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.5000 0.0000 O 0 0 0 0 0 0 3.0300 -2.5000 0.0000 O 0 0 0 0 0 0 3.9000 -2.0000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 0.5100 0.0000 C 0 0 0 0 0 0 3.8800 1.0200 0.0000 C 0 0 0 0 0 0 4.7600 0.5200 0.0000 O 0 0 0 0 0 0 3.8800 2.0100 0.0000 O 0 0 0 0 0 0 4.7500 2.5000 0.0000 C 0 0 0 0 0 0 2.1600 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 0.4400 1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.2900 1.0000 0.0000 C 0 0 0 0 0 0 -2.1600 0.4900 0.0000 C 0 0 0 0 0 0 -2.1600 -0.5100 0.0000 O 0 0 0 0 0 0 -3.0300 0.9900 0.0000 C 0 0 0 0 0 0 -3.0300 2.0000 0.0000 C 0 0 0 0 0 0 -3.9000 2.5000 0.0000 C 0 0 0 0 0 0 -4.7600 1.9900 0.0000 C 0 0 0 0 0 0 -4.7600 0.9900 0.0000 C 0 0 0 0 0 0 -3.9000 0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 14 1 0 2 3 2 0 2 4 1 0 4 5 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 8 10 1 0 10 11 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (9176) ST092874 > (9176) C19H19NO5 > (9176) 341.363586425781 > (9176) > (9176) 115 > (9176) H > (9176) 8 > (9176) MyriaScreenII > (9176) http://myriascreen.com/ > (9176) c1(C(=O)OC)cc(C(=O)OC)cc(c1)NCCC(=O)c1ccccc1 > (9176) methyl 3-(methoxycarbonyl)-5-[(3-oxo-3-phenylpropyl)amino]benzoate > (9176) 6 > (9176) 4 > (9176) 7 > (9176) -4.6480655670166 > (9176) 3.83595037460327 > (9176) 5 > (9176) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 28 0 0 0 0 0 0 0 0999 V2000 2.6000 -1.4900 0.0000 C 0 0 0 0 0 0 2.6000 -2.4900 0.0000 C 0 0 0 0 0 0 1.7300 -3.0000 0.0000 O 0 0 0 0 0 0 3.4600 -2.9900 0.0000 O 0 0 0 0 0 0 4.3300 -2.4900 0.0000 C 0 0 0 0 0 0 3.4600 -0.9900 0.0000 C 0 0 0 0 0 0 3.4600 0.0100 0.0000 C 0 0 0 0 0 0 4.3100 0.5200 0.0000 C 0 0 0 0 0 0 5.1900 0.0200 0.0000 O 0 0 0 0 0 0 4.3200 1.5200 0.0000 O 0 0 0 0 0 0 5.1900 2.0100 0.0000 C 0 0 0 0 0 0 2.6000 0.5100 0.0000 C 0 0 0 0 0 0 1.7400 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 0.0100 0.0000 0.0000 C 0 0 0 0 0 0 -0.8600 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 0.0000 0.0000 C 0 0 0 0 0 0 -4.3300 0.5000 0.0000 C 0 0 0 0 0 0 -4.3300 1.5000 0.0000 C 0 0 0 0 0 0 -3.4600 2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 1.5000 0.0000 C 0 0 0 0 0 0 -5.1900 2.0000 0.0000 C 0 0 0 0 0 0 -5.1900 3.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 14 1 0 2 3 2 0 2 4 1 0 4 5 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 8 10 1 0 10 11 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 27 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 25 26 1 0 M END > (9177) ST092876 > (9177) C21H23NO5 > (9177) 369.417358398438 > (9177) > (9177) 115 > (9177) A > (9177) 9 > (9177) MyriaScreenII > (9177) http://myriascreen.com/ > (9177) c1(C(=O)OC)cc(C(=O)OC)cc(c1)NCCC(c1ccc(cc1)CC)=O > (9177) methyl 5-{[3-(4-ethylphenyl)-3-oxopropyl]amino}-3-(methoxycarbonyl)benzoate > (9177) 6 > (9177) 4 > (9177) 7 > (9177) -5.07754039764404 > (9177) 4.72117567062378 > (9177) 5 > (9177) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -3.0100 -0.8500 0.0000 C 0 0 0 0 0 0 -3.0100 -1.8600 0.0000 C 0 0 0 0 0 0 -2.1500 -2.3600 0.0000 C 0 0 0 0 0 0 -1.2800 -1.8600 0.0000 C 0 0 0 0 0 0 -1.2800 -0.8500 0.0000 C 0 0 0 0 0 0 -2.1500 -0.3500 0.0000 C 0 0 0 0 0 0 -2.1500 0.6500 0.0000 C 0 0 0 0 0 0 -0.4200 -0.3500 0.0000 O 0 0 0 0 0 0 -0.4200 0.6500 0.0000 C 0 0 0 0 0 0 0.4400 1.1500 0.0000 C 0 0 0 0 0 0 1.3500 0.7500 0.0000 O 0 0 0 0 0 0 2.0200 1.4900 0.0000 C 0 0 0 0 0 0 1.5200 2.3600 0.0000 N 0 0 0 0 0 0 0.5400 2.1500 0.0000 N 0 0 0 0 0 0 3.0100 1.3900 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 12 15 1 0 13 14 1 0 M END > (9178) ST092891 > (9178) C10H11N3O2 > (9178) 205.216354370117 > (9178) > (9178) 115 > (9178) B > (9178) 9 > (9178) MyriaScreenII > (9178) http://myriascreen.com/ > (9178) c1c(c(OCc2oc(nn2)N)ccc1)C > (9178) 5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazole-2-ylamine > (9178) 5 > (9178) 4 > (9178) 3 > (9178) -3.34214878082275 > (9178) 1.92772567272186 > (9178) 2 > (9178) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -1.7500 0.0000 C 0 0 0 0 0 0 0.0100 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8600 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.2600 0.0000 O 0 0 0 0 0 0 1.7300 1.7600 0.0000 C 0 0 0 0 0 0 0.0000 2.7500 0.0000 O 0 0 0 0 0 0 0.8700 0.2600 0.0000 N 0 0 0 0 0 0 -0.8600 -2.7500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 13 1 0 4 5 1 0 5 6 2 0 5 12 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 11 2 0 9 10 1 0 M END > (9179) ST092892 > (9179) C9H12N2O2 > (9179) 180.206558227539 > (9179) > (9179) 115 > (9179) C > (9179) 9 > (9179) MyriaScreenII > (9179) http://myriascreen.com/ > (9179) c1cc(N)cc(N)c1CC(OC)=O > (9179) methyl 2-(2,4-diaminophenyl)acetate > (9179) 4 > (9179) 4 > (9179) 3 > (9179) -2.72458934783936 > (9179) 0.391090363264084 > (9179) 2 > (9179) 4 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.7500 1.0700 0.0000 C 0 0 0 0 0 0 -2.7500 0.0700 0.0000 C 0 0 0 0 0 0 -1.8800 -0.4300 0.0000 C 0 0 0 0 0 0 -1.0200 0.0700 0.0000 C 0 0 0 0 0 0 -1.0200 1.0700 0.0000 C 0 0 0 0 0 0 -1.8900 1.5700 0.0000 C 0 0 0 0 0 0 -0.1500 -0.4300 0.0000 C 0 0 0 0 0 0 -0.0400 -1.4200 0.0000 C 0 0 0 0 0 0 0.9400 -1.6300 0.0000 N 0 0 0 0 0 0 1.4300 -0.7600 0.0000 C 0 0 0 0 0 0 0.7600 -0.0200 0.0000 C 0 0 0 0 0 0 0.9700 0.9600 0.0000 C 0 0 0 0 0 0 1.9200 1.2700 0.0000 O 0 0 0 0 0 0 2.6600 0.6000 0.0000 C 0 0 0 0 0 0 3.6100 0.9100 0.0000 C 0 0 0 0 0 0 0.2300 1.6300 0.0000 O 0 0 0 0 0 0 2.4300 -0.6500 0.0000 C 0 0 0 0 0 0 -3.6100 1.5700 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 17 1 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 1 0 M END > (9180) ST092911 > (9180) C14H14ClNO2 > (9180) 263.723388671875 > (9180) > (9180) 115 > (9180) D > (9180) 9 > (9180) MyriaScreenII > (9180) http://myriascreen.com/ > (9180) c1(Cl)ccc(c2c(c([nH]c2)C)C(OCC)=O)cc1 > (9180) ethyl 4-(4-chlorophenyl)-2-methylpyrrole-3-carboxylate > (9180) 3 > (9180) 4 > (9180) 3 > (9180) -4.42830657958984 > (9180) 4.52542114257813 > (9180) 2 > (9180) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8600 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0.8600 -1.2500 0.0000 C 0 0 0 0 0 0 0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.2500 0.0000 N 0 0 0 0 0 0 2.5900 0.7500 0.0000 C 0 0 0 0 0 0 2.5900 1.7500 0.0000 O 0 0 0 0 0 0 3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > (9181) ST092925 > (9181) C10H14N2O2 > (9181) 194.233444213867 > (9181) > (9181) 115 > (9181) E > (9181) 9 > (9181) MyriaScreenII > (9181) http://myriascreen.com/ > (9181) c1(N)ccc(cc1)OCCNC(=O)C > (9181) N-[2-(4-aminophenoxy)ethyl]acetamide > (9181) 4 > (9181) 4 > (9181) 3 > (9181) -2.90509033203125 > (9181) 0.556624889373779 > (9181) 2 > (9181) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.4800 -0.7500 0.0000 C 0 0 0 0 0 0 0.5000 -1.7600 0.0000 C 0 0 0 0 0 0 -0.3600 -2.2700 0.0000 C 0 0 0 0 0 0 -1.2400 -1.7800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.7700 0.0000 C 0 0 0 0 0 0 -0.3900 -0.2700 0.0000 C 0 0 0 0 0 0 -0.3900 0.7300 0.0000 N 0 0 0 0 0 0 0.4100 1.3200 0.0000 C 0 0 0 0 0 0 0.1000 2.2700 0.0000 C 0 0 0 0 0 0 -0.9000 2.2700 0.0000 C 0 0 0 0 0 0 -1.2000 1.3100 0.0000 C 0 0 0 0 0 0 -2.1500 1.0000 0.0000 C 0 0 0 0 0 0 1.3700 1.0100 0.0000 C 0 0 0 0 0 0 -2.2100 -0.5200 0.0000 C 0 0 0 0 0 0 -2.9100 -1.2400 0.0000 O 0 0 0 0 0 0 -2.3100 -0.1800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 14 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 14 15 1 0 14 16 2 0 M END > (9182) ST092940 > (9182) C13H13NO2 > (9182) 215.251754760742 > (9182) > (9182) 115 > (9182) F > (9182) 9 > (9182) MyriaScreenII > (9182) http://myriascreen.com/ > (9182) c1c(n2c(ccc2C)C)c(ccc1)C(O)=O > (9182) 2-(2,5-dimethylpyrrolyl)benzoic acid > (9182) 3 > (9182) 4 > (9182) 2 > (9182) -4.19439172744751 > (9182) 4.50256156921387 > (9182) 2 > (9182) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.2400 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7600 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2600 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7600 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -1.7400 0.7400 0.0000 C 0 0 0 0 0 0 -0.0100 0.7500 0.0000 C 0 0 0 0 0 0 0.8600 0.2500 0.0000 C 0 0 0 0 0 0 0.8600 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 1.7400 -1.2500 0.0000 C 0 0 0 0 0 0 1.7400 -2.2500 0.0000 O 0 0 0 0 0 0 2.6000 -0.7500 0.0000 O 0 0 0 0 0 0 1.7200 0.7600 0.0000 O 0 0 0 0 0 0 1.7100 1.7600 0.0000 C 0 0 0 0 0 0 0.8400 2.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 2 0 14 15 1 0 15 16 1 0 M END > (9183) ST092967 > (9183) C13H12O3 > (9183) 216.236480712891 > (9183) > (9183) 115 > (9183) G > (9183) 9 > (9183) MyriaScreenII > (9183) http://myriascreen.com/ > (9183) c1cc2cc(c(cc2cc1)C(O)=O)OCC > (9183) 3-ethoxynaphthalene-2-carboxylic acid > (9183) 3 > (9183) 4 > (9183) 4 > (9183) -4.05571794509888 > (9183) 4.03366947174072 > (9183) 3 > (9183) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7500 0.0000 O 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1600 0.2500 0.0000 N 0 0 0 0 0 0 3.0300 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 O 0 0 0 0 0 0 3.8900 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -3.8900 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 14 15 1 0 14 16 1 0 M END > (9184) ST092969 > (9184) C13H19NO2 > (9184) 221.299392700195 > (9184) > (9184) 115 > (9184) H > (9184) 9 > (9184) MyriaScreenII > (9184) http://myriascreen.com/ > (9184) c1(ccc(OCCNC(=O)C)cc1)C(C)C > (9184) N-{2-[4-(methylethyl)phenoxy]ethyl}acetamide > (9184) 3 > (9184) 4 > (9184) 3 > (9184) -3.95924520492554 > (9184) 3.26804161071777 > (9184) 2 > (9184) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 N 0 0 0 0 0 0 1.3000 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 M END > (9185) ST092970 > (9185) C7H8N2O > (9185) 136.153396606445 > (9185) > (9185) 115 > (9185) A > (9185) 10 > (9185) MyriaScreenII > (9185) http://myriascreen.com/ > (9185) CC(Nc1ncccc1)=O > (9185) N-(2-pyridyl)acetamide > (9185) 3 > (9185) 4 > (9185) 0 > (9185) -2.54677391052246 > (9185) 7.91436433792114E-02 > (9185) 1 > (9185) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.3800 -0.7700 0.0000 C 0 0 0 0 0 0 -0.4800 -0.2700 0.0000 C 0 0 0 0 0 0 -0.4800 0.7700 0.0000 C 0 0 0 0 0 0 0.3800 1.2700 0.0000 C 0 0 0 0 0 0 1.2400 0.7700 0.0000 C 0 0 0 0 0 0 1.7400 1.6100 0.0000 C 0 0 0 0 0 0 2.2000 1.0200 0.0000 C 0 0 0 0 0 0 1.2400 -0.2700 0.0000 N 0 0 0 0 0 0 -1.3400 1.2700 0.0000 C 0 0 0 0 0 0 -1.3400 2.2600 0.0000 C 0 0 0 0 0 0 -2.2000 0.7700 0.0000 C 0 0 0 0 0 0 -2.2000 -0.2700 0.0000 C 0 0 0 0 0 0 -1.3400 -0.7700 0.0000 C 0 0 0 0 0 0 0.3800 -1.7600 0.0000 S 0 0 0 0 0 0 -0.4600 -2.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 14 1 0 2 3 2 0 2 13 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 M END > (9186) ST093029 > (9186) C13H17NS > (9186) 219.350723266602 > (9186) EtOH(3:1) > (9186) 115 > (9186) B > (9186) 10 > (9186) MyriaScreenII > (9186) http://myriascreen.com/ > (9186) C1(=NC(C)(C)Cc2c1cccc2C)SC > (9186) 3,3,5-trimethyl-1-methylthio-3,4-dihydroisoquinoline > (9186) 1 > (9186) 4 > (9186) 1 > (9186) -4.59671449661255 > (9186) 5.13109970092773 > (9186) 0 > (9186) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -4.6400 -0.0700 0.0000 C 0 0 0 0 0 0 -4.6400 -1.1400 0.0000 C 0 0 0 0 0 0 -3.7200 -1.6700 0.0000 C 0 0 0 0 0 0 -2.7900 -1.1400 0.0000 C 0 0 0 0 0 0 -2.7900 -0.0600 0.0000 C 0 0 0 0 0 0 -3.7200 0.4700 0.0000 C 0 0 0 0 0 0 -1.7700 0.2700 0.0000 C 0 0 0 0 0 0 -1.1400 -0.6000 0.0000 C 0 0 0 0 0 0 -1.7700 -1.4700 0.0000 C 0 0 0 0 0 0 -0.0800 -0.4900 0.0000 C 0 0 0 0 0 0 0.3600 0.4900 0.0000 C 0 0 0 0 0 0 -0.2700 1.3600 0.0000 C 0 0 0 0 0 0 -1.3400 1.2500 0.0000 C 0 0 0 0 0 0 1.4200 0.6000 0.0000 S 0 0 0 0 0 0 1.5400 1.8600 0.0000 O 0 0 0 0 0 0 1.2900 -0.4700 0.0000 O 0 0 0 0 0 0 2.2700 0.4900 0.0000 N 0 0 0 0 0 0 2.6100 -0.2900 0.0000 C 0 0 0 0 0 0 3.4600 -0.3900 0.0000 C 0 0 0 0 0 0 3.7900 -1.1700 0.0000 C 0 0 0 0 0 0 3.2800 -1.8600 0.0000 C 0 0 0 0 0 0 2.4300 -1.7600 0.0000 C 0 0 0 0 0 0 2.1000 -0.9700 0.0000 C 0 0 0 0 0 0 4.6400 -1.2700 0.0000 C 0 0 0 0 0 0 3.9700 0.2900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 25 1 0 20 21 2 0 20 24 1 0 21 22 1 0 22 23 2 0 M END > (9187) ST093040 > (9187) C21H19NO2S > (9187) 349.453399658203 > (9187) > (9187) 115 > (9187) C > (9187) 10 > (9187) MyriaScreenII > (9187) http://myriascreen.com/ > (9187) c1ccc2Cc3c(ccc(S(=O)(=O)Nc4c(c(ccc4)C)C)c3)c2c1 > (9187) (2,3-dimethylphenyl)(fluoren-2-ylsulfonyl)amine > (9187) 3 > (9187) 3 > (9187) 1 > (9187) -5.55381488800049 > (9187) 6.47504758834839 > (9187) 2 > (9187) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.5800 -0.6200 0.0000 N 0 0 0 0 0 0 0.3700 0.3500 0.0000 C 0 0 0 0 0 0 1.2300 0.8500 0.0000 C 0 0 0 0 0 0 1.9700 0.1900 0.0000 O 0 0 0 0 0 0 1.5700 -0.7200 0.0000 C 0 0 0 0 0 0 2.0600 -1.5800 0.0000 O 0 0 0 0 0 0 1.2300 1.8400 0.0000 C 0 0 0 0 0 0 0.3700 2.3300 0.0000 C 0 0 0 0 0 0 -0.4800 1.8400 0.0000 C 0 0 0 0 0 0 -0.4800 0.8500 0.0000 C 0 0 0 0 0 0 -1.3400 0.3500 0.0000 C 0 0 0 0 0 0 -2.1900 0.8500 0.0000 C 0 0 0 0 0 0 -2.1900 1.8400 0.0000 C 0 0 0 0 0 0 -1.3400 2.3300 0.0000 C 0 0 0 0 0 0 2.1900 1.4400 0.0000 C 0 0 0 0 0 0 -0.5800 -0.1900 0.0000 C 0 0 0 0 0 0 0.0900 -1.4700 0.0000 C 0 0 0 0 0 0 -0.9000 -1.4700 0.0000 C 0 0 0 0 0 0 -1.4000 -0.6200 0.0000 O 0 0 0 0 0 0 -1.4000 -2.3300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 1 0 2 10 1 0 2 16 1 0 3 4 1 0 3 7 1 0 3 15 1 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > (9188) ST093177 > (9188) C15H17NO4 > (9188) 275.304321289063 > (9188) > (9188) 115 > (9188) D > (9188) 10 > (9188) MyriaScreenII > (9188) http://myriascreen.com/ > (9188) N1(C2(C(CCc3c2cccc3)(C)OC1=O)C)CC(=O)O > (9188) 2-(3a,9b-dimethyl-2-oxo-1,4,5,3a,9b-pentahydrobenzo[e]benzoxazolyl)acetic acid > (9188) 5 > (9188) 4 > (9188) 3 > (9188) -4.07580518722534 > (9188) 3.42595529556274 > (9188) 4 > (9188) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 1.2500 -1.2000 0.0000 C 0 0 0 0 0 0 0.7500 -0.3400 0.0000 C 0 0 0 0 0 0 1.2500 0.5300 0.0000 C 0 0 0 0 0 0 2.2500 0.5300 0.0000 C 0 0 0 0 0 0 2.7500 -0.3400 0.0000 C 0 0 0 0 0 0 2.2500 -1.2000 0.0000 C 0 0 0 0 0 0 -0.2500 -0.3400 0.0000 C 0 0 0 0 0 0 -0.7500 -1.2000 0.0000 C 0 0 0 0 0 0 -1.7500 -1.2000 0.0000 C 0 0 0 0 0 0 -2.2500 -0.3400 0.0000 C 0 0 0 0 0 0 -1.7500 0.5300 0.0000 C 0 0 0 0 0 0 -0.7500 0.5300 0.0000 C 0 0 0 0 0 0 -0.4400 1.4800 0.0000 C 0 0 0 0 0 0 0.4200 1.9800 0.0000 O 0 0 0 0 0 0 -1.2500 2.0700 0.0000 N 0 0 0 0 0 0 -2.0600 1.4800 0.0000 N 0 0 0 0 0 0 -2.7500 -1.2000 0.0000 C 0 0 0 0 0 0 -1.2500 -2.0700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 9 17 1 0 9 18 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 M END > (9189) ST093330 > (9189) C14H16N2O2 > (9189) 244.293319702148 > (9189) > (9189) 115 > (9189) E > (9189) 10 > (9189) MyriaScreenII > (9189) http://myriascreen.com/ > (9189) c1c(cccc1)C1CC(Cc2c1c([nH]n2)O)(C)O > (9189) 6-methyl-4-phenyl-2H-4,5,6,7-tetrahydroindazole-3,6-diol > (9189) 4 > (9189) 4 > (9189) 2 > (9189) -3.58055782318115 > (9189) 2.55051350593567 > (9189) 2 > (9189) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.1000 -1.1000 0.0000 C 0 0 0 0 0 0 -1.0600 -1.4500 0.0000 C 0 0 0 0 0 0 -1.0200 -2.4400 0.0000 N 0 0 0 0 0 0 -0.0500 -2.7100 0.0000 C 0 0 0 0 0 0 0.5100 -1.8700 0.0000 C 0 0 0 0 0 0 1.5000 -1.9400 0.0000 C 0 0 0 0 0 0 1.9500 -2.8300 0.0000 C 0 0 0 0 0 0 1.3900 -3.6600 0.0000 C 0 0 0 0 0 0 0.3900 -3.6100 0.0000 C 0 0 0 0 0 0 -1.8800 -0.8800 0.0000 C 0 0 0 0 0 0 0.1900 -0.1300 0.0000 C 0 0 0 0 0 0 1.1900 0.0700 0.0000 N 0 0 0 0 0 0 1.4800 1.0300 0.0000 C 0 0 0 0 0 0 2.4700 1.2400 0.0000 N 0 0 0 0 0 0 2.7700 2.1900 0.0000 C 0 0 0 0 0 0 2.1000 2.9200 0.0000 C 0 0 0 0 0 0 1.1200 2.7200 0.0000 C 0 0 0 0 0 0 0.8200 1.7600 0.0000 C 0 0 0 0 0 0 -0.4700 0.6000 0.0000 C 0 0 0 0 0 0 -0.1700 1.5400 0.0000 C 0 0 0 0 0 0 -0.8300 2.2700 0.0000 C 0 0 0 0 0 0 -1.8200 2.0700 0.0000 C 0 0 0 0 0 0 -2.1200 1.1000 0.0000 C 0 0 0 0 0 0 -1.4400 0.3900 0.0000 C 0 0 0 0 0 0 -2.5300 2.7800 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 11 12 1 0 11 19 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 M END > (9190) ST093338 > (9190) C21H18FN3 > (9190) 331.392547607422 > (9190) > (9190) 115 > (9190) F > (9190) 10 > (9190) MyriaScreenII > (9190) http://myriascreen.com/ > (9190) c1(c([nH]c2c1cccc2)C)C(Nc1ncccc1)c1ccc(cc1)F > (9190) [(4-fluorophenyl)(2-methylindol-3-yl)methyl]-2-pyridylamine > (9190) 3 > (9190) 4 > (9190) 2 > (9190) -5.06217336654663 > (9190) 5.03571557998657 > (9190) 0 > (9190) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -0.9800 -1.3100 0.0000 C 0 0 0 0 0 0 -0.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.0300 0.0000 0.0000 C 0 0 0 0 0 0 0.8400 0.5000 0.0000 C 0 0 0 0 0 0 1.7000 0.0000 0.0000 O 0 0 0 0 0 0 2.5700 0.5000 0.0000 C 0 0 0 0 0 0 0.8400 1.5000 0.0000 O 0 0 0 0 0 0 -0.9800 0.3100 0.0000 N 0 0 0 0 0 0 -1.5700 -0.5000 0.0000 N 0 0 0 0 0 0 -2.5700 -0.5000 0.0000 C 0 0 0 0 0 0 0.8400 -1.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 9 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 8 2 0 4 5 1 0 4 7 2 0 5 6 1 0 8 9 1 0 9 10 1 0 M END > (9191) ST093342 > (9191) C6H9N3O2 > (9191) 155.156478881836 > (9191) FREE > (9191) 115 > (9191) G > (9191) 10 > (9191) MyriaScreenII > (9191) http://myriascreen.com/ > (9191) c1n(nc(c1N)C(OC)=O)C > (9191) methyl 4-amino-1-methylpyrazole-3-carboxylate > (9191) 5 > (9191) 4 > (9191) 2 > (9191) -2.56108093261719 > (9191) 0.208647608757019 > (9191) 2 > (9191) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -1.9000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.7700 -1.0000 0.0000 C 0 0 0 0 0 0 -3.6300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.6300 0.5000 0.0000 C 0 0 0 0 0 0 -2.7700 1.0000 0.0000 N 0 0 0 0 0 0 -1.9000 0.5000 0.0000 C 0 0 0 0 0 0 -0.9500 0.8100 0.0000 N 0 0 0 0 0 0 -0.3600 0.0000 0.0000 C 0 0 0 0 0 0 0.6400 0.0000 0.0000 N 0 0 0 0 0 0 1.1300 0.8700 0.0000 C 0 0 0 0 0 0 2.1300 0.8700 0.0000 C 0 0 0 0 0 0 2.6300 0.0000 0.0000 C 0 0 0 0 0 0 2.1300 -0.8700 0.0000 C 0 0 0 0 0 0 1.1300 -0.8700 0.0000 C 0 0 0 0 0 0 3.6300 0.0000 0.0000 N 0 0 0 0 0 0 -0.9500 -0.8100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 16 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 16 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 M END > (9192) ST093344 > (9192) C11H14N4O > (9192) 218.258514404297 > (9192) HCl > (9192) 115 > (9192) H > (9192) 10 > (9192) MyriaScreenII > (9192) http://myriascreen.com/ > (9192) c12cccnc1nc(o2)N1CCC(CC1)N > (9192) 1-(1,3-oxazolo[4,5-b]pyridin-2-yl)-4-piperidylamine > (9192) 5 > (9192) 4 > (9192) 0 > (9192) -2.84788990020752 > (9192) -0.307499319314957 > (9192) 1 > (9192) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -0.4000 -0.7500 0.0000 C 0 0 0 0 0 0 0.1000 -1.6400 0.0000 N 0 0 0 0 0 0 -0.5900 -2.3900 0.0000 O 0 0 0 0 0 0 -1.5200 -1.9700 0.0000 C 0 0 0 0 0 0 -1.4000 -0.9600 0.0000 C 0 0 0 0 0 0 -2.4000 -2.4700 0.0000 C 0 0 0 0 0 0 -3.2800 -1.9600 0.0000 C 0 0 0 0 0 0 -4.1600 -2.4600 0.0000 C 0 0 0 0 0 0 -4.1600 -3.4800 0.0000 C 0 0 0 0 0 0 -3.2900 -3.9900 0.0000 C 0 0 0 0 0 0 -2.4100 -3.4900 0.0000 C 0 0 0 0 0 0 0.1100 0.1200 0.0000 C 0 0 0 0 0 0 -0.4000 1.0100 0.0000 O 0 0 0 0 0 0 1.0900 0.1200 0.0000 N 0 0 0 0 0 0 1.5400 0.9900 0.0000 C 0 0 0 0 0 0 2.4700 1.1100 0.0000 C 0 0 0 0 0 0 2.6700 2.0700 0.0000 C 0 0 0 0 0 0 1.8300 2.5300 0.0000 C 0 0 0 0 0 0 1.1200 1.8900 0.0000 S 0 0 0 0 0 0 1.8300 3.4900 0.0000 C 0 0 0 0 0 0 2.6600 3.9900 0.0000 C 0 0 0 0 0 0 3.5000 3.5200 0.0000 C 0 0 0 0 0 0 3.5100 2.5600 0.0000 C 0 0 0 0 0 0 3.1300 0.3900 0.0000 C 0 0 0 0 0 0 4.1600 0.6600 0.0000 O 0 0 0 0 0 0 2.9000 -0.7100 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 12 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 15 19 1 0 16 17 1 0 16 24 1 0 17 18 2 0 17 23 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 24 25 2 0 24 26 1 0 M END > (9193) ST093346 > (9193) C19H17N3O3S > (9193) 367.428405761719 > (9193) > (9193) 115 > (9193) A > (9193) 11 > (9193) MyriaScreenII > (9193) http://myriascreen.com/ > (9193) c1(noc(c1)c1ccccc1)C(=O)Nc1c(c2c(CCCC2)s1)C(=O)N > (9193) 2-[(5-phenylisoxazol-3-yl)carbonylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3 -carboxamide > (9193) 6 > (9193) 4 > (9193) 2 > (9193) -4.49481296539307 > (9193) 3.72040247917175 > (9193) 3 > (9193) 3 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -0.8200 0.1600 0.0000 C 0 0 0 0 0 0 0.0000 -0.4400 0.0000 N 0 0 0 0 0 0 0.8200 0.1400 0.0000 C 0 0 0 0 0 0 0.5100 1.1100 0.0000 C 0 0 0 0 0 0 -0.5000 1.1100 0.0000 C 0 0 0 0 0 0 -1.0800 1.9300 0.0000 C 0 0 0 0 0 0 -0.6700 2.8500 0.0000 O 0 0 0 0 0 0 -2.0900 1.8300 0.0000 C 0 0 0 0 0 0 1.1100 1.9200 0.0000 O 0 0 0 0 0 0 1.5600 -0.0800 0.0000 O 0 0 0 0 0 0 -0.0100 -1.4500 0.0000 C 0 0 0 0 0 0 0.8600 -1.9600 0.0000 C 0 0 0 0 0 0 1.8200 -1.6800 0.0000 C 0 0 0 0 0 0 1.9600 -2.6700 0.0000 C 0 0 0 0 0 0 2.9500 -2.8500 0.0000 N 0 0 0 0 0 0 3.4200 -1.9600 0.0000 C 0 0 0 0 0 0 2.7300 -1.2400 0.0000 C 0 0 0 0 0 0 3.0000 -0.2700 0.0000 C 0 0 0 0 0 0 3.9800 -0.0300 0.0000 C 0 0 0 0 0 0 4.6800 -0.7600 0.0000 C 0 0 0 0 0 0 4.4000 -1.7200 0.0000 C 0 0 0 0 0 0 -1.7800 -0.1500 0.0000 C 0 0 0 0 0 0 -1.9900 -1.1300 0.0000 C 0 0 0 0 0 0 -2.9500 -1.4400 0.0000 C 0 0 0 0 0 0 -3.6900 -0.7600 0.0000 C 0 0 0 0 0 0 -3.4700 0.2300 0.0000 C 0 0 0 0 0 0 -2.5100 0.5300 0.0000 C 0 0 0 0 0 0 -4.6500 -1.1100 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 22 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 8 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 28 1 0 26 27 2 0 M END > (9194) ST093350 > (9194) C22H19BrN2O3 > (9194) 439.308532714844 > (9194) > (9194) 115 > (9194) B > (9194) 11 > (9194) MyriaScreenII > (9194) http://myriascreen.com/ > (9194) N1(C(=O)C(=C(C(=O)C)C1c1ccc(cc1)Br)O)CCc1c[nH]c2c1cccc2 > (9194) 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(2-indol-3-ylethyl)-5-oxo-3-pyrroline > (9194) 5 > (9194) 4 > (9194) 5 > (9194) -5.08517694473267 > (9194) 4.40601921081543 > (9194) 3 > (9194) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.5800 -0.7200 0.0000 S 0 0 0 0 0 0 1.1900 -0.0200 0.0000 N 0 0 0 0 0 0 2.1200 -0.2100 0.0000 C 0 0 0 0 0 0 2.7500 0.5000 0.0000 C 0 0 0 0 0 0 2.4500 1.3900 0.0000 N 0 0 0 0 0 0 3.2700 1.8600 0.0000 C 0 0 0 0 0 0 3.2700 2.8100 0.0000 C 0 0 0 0 0 0 3.9500 3.4300 0.0000 O 0 0 0 0 0 0 3.5800 4.2000 0.0000 C 0 0 0 0 0 0 2.7200 4.1400 0.0000 C 0 0 0 0 0 0 2.5100 3.2500 0.0000 C 0 0 0 0 0 0 1.5300 1.5800 0.0000 C 0 0 0 0 0 0 0.9000 0.8800 0.0000 C 0 0 0 0 0 0 -0.3000 -1.3100 0.0000 C 0 0 0 0 0 0 -0.2200 -2.3900 0.0000 C 0 0 0 0 0 0 -1.1000 -3.0100 0.0000 C 0 0 0 0 0 0 -2.0800 -2.5400 0.0000 C 0 0 0 0 0 0 -2.9500 -3.1300 0.0000 N 0 0 0 0 0 0 -3.9500 -2.7600 0.0000 O 0 0 0 0 0 0 -2.9400 -4.2000 0.0000 O 0 0 0 0 0 0 -2.1500 -1.4700 0.0000 C 0 0 0 0 0 0 -1.2600 -0.8500 0.0000 C 0 0 0 0 0 0 0.0200 0.1800 0.0000 O 0 0 0 0 0 0 1.2900 -1.8100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 23 2 0 1 24 2 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 14 15 2 0 14 22 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 21 1 0 18 19 1 0 18 20 2 0 21 22 2 0 M CHG 2 18 1 19 -1 M END > (9195) ST093353 > (9195) C15H17N3O5S > (9195) 351.383209228516 > (9195) (COOH)2 > (9195) 115 > (9195) C > (9195) 11 > (9195) MyriaScreenII > (9195) http://myriascreen.com/ > (9195) S(N1CCN(CC1)Cc1occc1)(c1ccc([N+]([O-])=O)cc1)(=O)=O > (9195) 1-{[4-(2-furylmethyl)piperazinyl]sulfonyl}-4-nitrobenzene > (9195) 8 > (9195) 4 > (9195) 1 > (9195) -4.12079238891602 > (9195) 2.03481364250183 > (9195) 5 > (9195) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.1500 -1.0600 0.0000 S 0 0 0 0 0 0 1.0200 -1.5600 0.0000 N 0 0 0 0 0 0 1.9300 -1.1600 0.0000 C 0 0 0 0 0 0 2.1400 -0.1800 0.0000 C 0 0 0 0 0 0 3.0900 0.1300 0.0000 C 0 0 0 0 0 0 3.3100 1.1100 0.0000 C 0 0 0 0 0 0 2.5500 1.7800 0.0000 C 0 0 0 0 0 0 1.6000 1.4700 0.0000 C 0 0 0 0 0 0 1.4000 0.4900 0.0000 C 0 0 0 0 0 0 2.7600 2.7600 0.0000 F 0 0 0 0 0 0 2.6000 -1.9000 0.0000 C 0 0 0 0 0 0 2.1000 -2.7600 0.0000 C 0 0 0 0 0 0 1.1200 -2.5600 0.0000 C 0 0 0 0 0 0 -0.7000 -0.5600 0.0000 C 0 0 0 0 0 0 -1.5700 -1.0600 0.0000 C 0 0 0 0 0 0 -2.4400 -0.5600 0.0000 C 0 0 0 0 0 0 -2.4400 0.4400 0.0000 C 0 0 0 0 0 0 -1.5700 0.9400 0.0000 C 0 0 0 0 0 0 -0.7000 0.4400 0.0000 C 0 0 0 0 0 0 -3.3100 0.9400 0.0000 C 0 0 0 0 0 0 -0.3400 -1.9300 0.0000 O 0 0 0 0 0 0 0.6500 -0.2000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 21 2 0 1 22 2 0 2 3 1 0 2 13 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 11 12 1 0 12 13 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (9196) ST093355 > (9196) C17H18FNO2S > (9196) 319.399871826172 > (9196) > (9196) 115 > (9196) D > (9196) 11 > (9196) MyriaScreenII > (9196) http://myriascreen.com/ > (9196) S(N1C(c2ccc(cc2)F)CCC1)(c1ccc(cc1)C)(=O)=O > (9196) 2-(4-fluorophenyl)-1-[(4-methylphenyl)sulfonyl]pyrrolidine > (9196) 3 > (9196) 4 > (9196) 0 > (9196) -4.88796281814575 > (9196) 4.76784801483154 > (9196) 2 > (9196) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.0000 -0.0600 0.0000 C 0 0 0 0 0 0 -1.3100 0.8900 0.0000 C 0 0 0 0 0 0 -2.3100 0.8900 0.0000 C 0 0 0 0 0 0 -2.6000 -0.0700 0.0000 C 0 0 0 0 0 0 -3.5400 -0.3900 0.0000 C 0 0 0 0 0 0 -1.8000 -0.6700 0.0000 S 0 0 0 0 0 0 -0.0500 -0.3600 0.0000 N 0 0 0 0 0 0 0.6700 0.3200 0.0000 C 0 0 0 0 0 0 1.6300 0.0100 0.0000 C 0 0 0 0 0 0 1.8300 -0.9900 0.0000 C 0 0 0 0 0 0 2.7800 -1.3100 0.0000 C 0 0 0 0 0 0 3.5400 -0.6200 0.0000 C 0 0 0 0 0 0 3.3200 0.3100 0.0000 C 0 0 0 0 0 0 2.3800 0.6500 0.0000 C 0 0 0 0 0 0 0.4600 1.3100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 7 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 7 8 1 0 8 9 1 0 8 15 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 M END > (9197) ST093356 > (9197) C12H11NOS > (9197) 217.291473388672 > (9197) > (9197) 115 > (9197) E > (9197) 11 > (9197) MyriaScreenII > (9197) http://myriascreen.com/ > (9197) c1(NC(=O)c2ccccc2)sc(C)cc1 > (9197) N-(5-methyl(2-thienyl))benzamide > (9197) 2 > (9197) 4 > (9197) 0 > (9197) -3.99319887161255 > (9197) 3.60628128051758 > (9197) 1 > (9197) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.3600 -0.2000 0.0000 C 0 0 0 0 0 0 -0.1900 0.6200 0.0000 C 0 0 0 0 0 0 -1.1500 0.3000 0.0000 C 0 0 0 0 0 0 -1.1500 -0.7200 0.0000 C 0 0 0 0 0 0 -2.0100 -1.2000 0.0000 C 0 0 0 0 0 0 -2.8800 -0.7100 0.0000 C 0 0 0 0 0 0 -2.8800 0.3000 0.0000 C 0 0 0 0 0 0 -2.0100 0.8100 0.0000 C 0 0 0 0 0 0 -0.1900 -1.0100 0.0000 S 0 0 0 0 0 0 0.1300 1.5800 0.0000 C 0 0 0 0 0 0 1.1500 1.7900 0.0000 O 0 0 0 0 0 0 1.4600 2.7400 0.0000 C 0 0 0 0 0 0 -0.5400 2.3400 0.0000 O 0 0 0 0 0 0 1.3900 -0.2000 0.0000 N 0 0 0 0 0 0 1.8800 -1.0400 0.0000 C 0 0 0 0 0 0 1.3900 -1.8900 0.0000 C 0 0 0 0 0 0 2.2300 -2.3900 0.0000 F 0 0 0 0 0 0 0.5400 -1.3900 0.0000 F 0 0 0 0 0 0 0.8900 -2.7400 0.0000 F 0 0 0 0 0 0 2.8800 -1.0400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 9 1 0 1 14 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 1 0 10 13 2 0 11 12 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 1 0 16 18 1 0 16 19 1 0 M END > (9198) ST093357 > (9198) C12H12F3NO3S > (9198) 307.293426513672 > (9198) > (9198) 115 > (9198) F > (9198) 11 > (9198) MyriaScreenII > (9198) http://myriascreen.com/ > (9198) c1(c(c2CCCCc2s1)C(=O)OC)NC(C(F)(F)F)=O > (9198) methyl 2-(2,2,2-trifluoroacetylamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-ca rboxylate > (9198) 4 > (9198) 4 > (9198) 2 > (9198) -4.18305826187134 > (9198) 3.90114045143127 > (9198) 3 > (9198) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -0.3500 0.5300 0.0000 N 0 0 0 0 0 0 -1.2000 1.0300 0.0000 C 0 0 0 0 0 0 -2.0800 0.5300 0.0000 C 0 0 0 0 0 0 -2.9400 1.0300 0.0000 C 0 0 0 0 0 0 -2.9300 2.0200 0.0000 C 0 0 0 0 0 0 -2.0500 2.5200 0.0000 C 0 0 0 0 0 0 -1.2000 2.0200 0.0000 C 0 0 0 0 0 0 -0.3500 -0.4600 0.0000 C 0 0 0 0 0 0 -1.2100 -0.9800 0.0000 C 0 0 0 0 0 0 -2.0700 -0.4600 0.0000 C 0 0 0 0 0 0 -2.9400 -0.9800 0.0000 C 0 0 0 0 0 0 -2.9600 -1.9600 0.0000 C 0 0 0 0 0 0 -2.0700 -2.4700 0.0000 N 0 0 0 0 0 0 -1.2100 -1.9600 0.0000 C 0 0 0 0 0 0 -0.3500 -2.4700 0.0000 O 0 0 0 0 0 0 -3.8200 -2.4700 0.0000 C 0 0 0 0 0 0 -4.6800 -1.9600 0.0000 C 0 0 0 0 0 0 -4.6800 -0.9800 0.0000 C 0 0 0 0 0 0 -3.8200 -0.4600 0.0000 C 0 0 0 0 0 0 -3.8200 0.5300 0.0000 C 0 0 0 0 0 0 -3.8200 -3.4700 0.0000 C 0 0 0 0 0 0 0.5400 1.0300 0.0000 C 0 0 0 0 0 0 1.4000 0.5300 0.0000 C 0 0 0 0 0 0 2.3100 0.9500 0.0000 N 0 0 0 0 0 0 2.9800 0.1800 0.0000 N 0 0 0 0 0 0 2.4800 -0.6800 0.0000 N 0 0 0 0 0 0 1.5100 -0.4600 0.0000 N 0 0 0 0 0 0 2.5400 1.9200 0.0000 C 0 0 0 0 0 0 3.4900 2.2100 0.0000 C 0 0 0 0 0 0 3.7300 3.1900 0.0000 O 0 0 0 0 0 0 4.6800 3.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 22 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 1 0 11 19 2 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 16 17 1 0 16 21 1 0 17 18 2 0 18 19 1 0 19 20 1 0 22 23 1 0 23 24 1 0 23 27 2 0 24 25 1 0 24 28 1 0 25 26 2 0 26 27 1 0 28 29 1 0 29 30 1 0 30 31 1 0 M END > (9199) ST093386 > (9199) C23H32N6O2 > (9199) 424.546325683594 > (9199) > (9199) 115 > (9199) G > (9199) 11 > (9199) MyriaScreenII > (9199) http://myriascreen.com/ > (9199) C1(N(Cc2cc3c(c(ccc3C)C)[nH]c2=O)Cc2n(nnn2)CCOC)CCCCC1 > (9199) 3-[(cyclohexyl{[1-(2-methoxyethyl)(1,2,3,4-tetraazol-5-yl)]methyl}amino)methyl ]-5,8-dimethylhydroquinolin-2-one > (9199) 8 > (9199) 4 > (9199) 8 > (9199) -5.38713502883911 > (9199) 4.74181270599365 > (9199) 2 > (9199) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 34 0 0 0 0 0 0 0 0999 V2000 3.3500 -0.2600 0.0000 C 0 0 0 0 0 0 3.3100 0.7300 0.0000 C 0 0 0 0 0 0 2.4200 1.1900 0.0000 C 0 0 0 0 0 0 1.5800 0.6600 0.0000 C 0 0 0 0 0 0 1.6200 -0.3400 0.0000 C 0 0 0 0 0 0 2.5100 -0.8000 0.0000 C 0 0 0 0 0 0 0.6900 1.1200 0.0000 C 0 0 0 0 0 0 -0.2100 0.6800 0.0000 N 0 0 0 0 0 0 -0.9100 1.3900 0.0000 C 0 0 0 0 0 0 -0.4400 2.2700 0.0000 S 0 0 0 0 0 0 0.5400 2.1100 0.0000 C 0 0 0 0 0 0 -1.8900 1.2400 0.0000 N 0 0 0 0 0 0 -2.2600 0.3100 0.0000 C 0 0 0 0 0 0 -3.2500 0.1600 0.0000 C 0 0 0 0 0 0 -3.6200 -0.7600 0.0000 O 0 0 0 0 0 0 -4.6100 -0.9100 0.0000 C 0 0 0 0 0 0 -5.2300 -0.1300 0.0000 C 0 0 0 0 0 0 -6.2200 -0.2700 0.0000 C 0 0 0 0 0 0 -6.5900 -1.2000 0.0000 C 0 0 0 0 0 0 -5.9700 -1.9900 0.0000 C 0 0 0 0 0 0 -4.9800 -1.8400 0.0000 C 0 0 0 0 0 0 -1.6400 -0.4700 0.0000 O 0 0 0 0 0 0 4.2400 1.0800 0.0000 C 0 0 0 0 0 0 4.8700 0.3000 0.0000 C 0 0 0 0 0 0 4.3200 -0.5300 0.0000 N 0 0 0 0 0 0 4.6700 -1.4700 0.0000 C 0 0 0 0 0 0 5.6500 -1.6300 0.0000 C 0 0 0 0 0 0 6.5900 -1.2900 0.0000 C 0 0 0 0 0 0 6.4200 -2.2700 0.0000 C 0 0 0 0 0 0 4.0300 -2.2400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 25 1 0 2 3 1 0 2 23 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 11 2 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 1 0 13 14 1 0 13 22 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 30 2 0 27 28 1 0 27 29 1 0 28 29 1 0 M END > (9200) ST093387 > (9200) C23H21N3O3S > (9200) 419.504150390625 > (9200) > (9200) 115 > (9200) H > (9200) 11 > (9200) MyriaScreenII > (9200) http://myriascreen.com/ > (9200) c12c(cc(c3nc(NC(COc4ccccc4)=O)sc3)cc2)CCN1C(C1CC1)=O > (9200) N-{4-[1-(cyclopropylcarbonyl)indolin-5-yl](1,3-thiazol-2-yl)}-2-phenoxyacetami de > (9200) 6 > (9200) 4 > (9200) 4 > (9200) -5.4806547164917 > (9200) 5.32522630691528 > (9200) 3 > (9200) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -1.5900 -0.9200 0.0000 C 0 0 0 0 0 0 -1.5900 -0.0300 0.0000 O 0 0 0 0 0 0 -0.9300 -0.5400 0.0000 C 0 0 0 0 0 0 -0.0100 -1.0600 0.0000 O 0 0 0 0 0 0 0.9000 -0.5400 0.0000 C 0 0 0 0 0 0 1.5800 -0.9300 0.0000 C 0 0 0 0 0 0 1.5800 -0.0400 0.0000 O 0 0 0 0 0 0 2.6400 -0.9300 0.0000 O 0 0 0 0 0 0 0.9000 0.3900 0.0000 C 0 0 0 0 0 0 -0.9300 0.3900 0.0000 C 0 0 0 0 0 0 -1.4700 1.0600 0.0000 O 0 0 0 0 0 0 1.4100 1.0600 0.0000 O 0 0 0 0 0 0 2.4600 1.0600 0.0000 C 0 0 0 0 0 0 -2.6400 -0.9200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 14 1 0 3 4 1 0 3 10 2 0 4 5 1 0 5 6 1 0 5 9 2 0 6 7 2 0 6 8 1 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 1 0 M END > (9201) S263214 > (9201) C8H8O6 > (9201) 200.147918701172 > (9201) > (9201) 116 > (9201) A > (9201) 2 > (9201) MyriaScreenII > (9201) http://myriascreen.com/ > (9201) C(=O)(c1oc(C(=O)O)c(c1O)OC)C > (9201) 5-acetyl-4-hydroxy-3-methoxyfuran-2-carboxylic acid > (9201) 6 > (9201) 4 > (9201) 5 > (9201) -1.97299659252167 > (9201) -1.41189432144165 > (9201) 6 > (9201) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -0.4600 -1.3800 0.0000 N 0 0 0 0 0 0 -1.2700 -0.9100 0.0000 C 0 0 0 0 0 0 -1.2700 0.0400 0.0000 C 0 0 0 0 0 0 -0.4600 0.5000 0.0000 C 0 0 0 0 0 0 0.3500 0.0400 0.0000 N 0 0 0 0 0 0 2.1600 0.0400 0.0000 N 0 0 0 0 0 0 2.1600 -0.9800 0.0000 C 0 0 0 0 0 0 1.3200 -1.4700 0.0000 N 0 0 0 0 0 0 0.3500 -0.9100 0.0000 C 0 0 0 0 0 0 2.7700 -1.3400 0.0000 N 0 0 0 0 0 0 -1.9600 0.5200 0.0000 N 0 0 0 0 0 0 -2.7700 0.0500 0.0000 O 0 0 0 0 0 0 -1.9600 1.4700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 9 1 0 2 3 1 0 3 4 2 0 3 11 1 0 4 5 1 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 11 12 1 0 11 13 2 0 M CHG 2 11 1 12 -1 M END > (9202) S267929 > (9202) C5H4N6O2 > (9202) 180.126007080078 > (9202) > (9202) 116 > (9202) B > (9202) 2 > (9202) MyriaScreenII > (9202) http://myriascreen.com/ > (9202) n1cc(cn2nc(nc12)N)[N+]([O-])=O > (9202) 6-nitro-8-hydro-1,2,4-triazolo[1,5-a]pyrimidine-2-ylamine > (9202) 8 > (9202) 4 > (9202) 0 > (9202) -2.29077816009521 > (9202) -0.90262895822525 > (9202) 2 > (9202) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -0.7500 -1.2400 0.0000 O 0 0 0 0 0 0 -0.7500 -0.6600 0.0000 C 0 0 0 0 0 0 -1.5500 -0.1900 0.0000 C 0 0 0 0 0 0 -1.5500 0.7600 0.0000 C 0 0 0 0 0 0 -2.3800 1.2400 0.0000 C 0 0 0 0 0 0 -3.2100 0.7600 0.0000 C 0 0 0 0 0 0 -3.2100 -0.1900 0.0000 C 0 0 0 0 0 0 -2.3800 -0.6800 0.0000 C 0 0 0 0 0 0 0.1900 0.7600 0.0000 C 0 0 0 0 0 0 0.1900 -0.1100 0.0000 C 0 0 0 0 0 0 0.8400 -0.4800 0.0000 C 0 0 0 0 0 0 1.4300 -0.1300 0.0000 C 0 0 0 0 0 0 2.3000 -0.6400 0.0000 O 0 0 0 0 0 0 3.2100 -0.1000 0.0000 C 0 0 0 0 0 0 3.2100 0.7600 0.0000 C 0 0 0 0 0 0 1.4300 0.7600 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 10 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (9203) S280011 > (9203) C14H16O2 > (9203) 216.279846191406 > (9203) > (9203) 116 > (9203) C > (9203) 2 > (9203) MyriaScreenII > (9203) http://myriascreen.com/ > (9203) O=C1C2C(CCCC2)C\C1=C/c1occc1 > (9203) 8-(2-furylmethylene)bicyclo[4.3.0]nonan-7-one > (9203) 2 > (9203) 4 > (9203) 1 > (9203) -4.27874135971069 > (9203) 4.25775051116943 > (9203) 2 > (9203) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 10.0800 3.2300 0.0000 O 0 0 0 0 0 0 9.2300 3.2600 0.0000 C 0 0 0 0 0 0 8.7200 2.4500 0.0000 C 0 0 0 0 0 0 7.7500 2.4900 0.0000 C 0 0 0 0 0 0 7.3000 3.3400 0.0000 C 0 0 0 0 0 0 7.8100 4.1500 0.0000 C 0 0 0 0 0 0 8.7700 4.1300 0.0000 C 0 0 0 0 0 0 7.3700 5.0100 0.0000 C 0 0 0 0 0 0 6.3900 5.0400 0.0000 C 0 0 0 0 0 0 5.8900 4.2200 0.0000 C 0 0 0 0 0 0 6.3400 3.3700 0.0000 C 0 0 0 0 0 0 5.8300 2.5500 0.0000 C 0 0 0 0 0 0 4.8700 2.5900 0.0000 C 0 0 0 0 0 0 4.4100 3.4400 0.0000 C 0 0 0 0 0 0 4.9200 4.2600 0.0000 C 0 0 0 0 0 0 3.1900 5.3500 0.0000 C 0 0 0 0 0 0 2.6700 4.5300 0.0000 C 0 0 0 0 0 0 3.2300 3.4800 0.0000 C 0 0 0 0 0 0 2.9200 2.9800 0.0000 C 0 0 0 0 0 0 1.9500 3.0100 0.0000 C 0 0 0 0 0 0 2.4500 2.2400 0.0000 C 0 0 0 0 0 0 1.7500 1.5800 0.0000 O 0 0 0 0 0 0 3.9000 2.6200 0.0000 C 0 0 0 0 0 0 6.7900 2.5200 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 11 1 0 5 24 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 18 1 0 14 23 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 M END > (9204) S280488 > (9204) C22H32O2 > (9204) 328.494873046875 > (9204) > (9204) 116 > (9204) D > (9204) 2 > (9204) MyriaScreenII > (9204) http://myriascreen.com/ > (9204) O=C1C=CC2(C(=C1)CCC1C2CCC2(C1CCC2C(C)CO)C)C > (9204) (15S,2R)-14-(2-hydroxy-isopropyl)-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15 >]heptadeca-3,6-dien-5-one > (9204) 2 > (9204) 3 > (9204) 3 > (9204) -5.73231601715088 > (9204) 7.16559553146362 > (9204) 2 > (9204) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.0400 -2.3800 0.0000 S 0 0 0 0 0 0 -0.9000 -1.8400 0.0000 C 0 0 0 0 0 0 -0.9000 -0.7700 0.0000 C 0 0 0 0 0 0 0.0400 -0.2300 0.0000 C 0 0 0 0 0 0 0.9800 -0.7700 0.0000 C 0 0 0 0 0 0 0.9800 -1.8400 0.0000 C 0 0 0 0 0 0 1.6700 -2.2500 0.0000 N 0 0 0 0 0 0 1.6700 -0.3600 0.0000 C 0 0 0 0 0 0 2.6100 -0.9000 0.0000 N 0 0 0 0 0 0 0.0400 0.2300 0.0000 C 0 0 0 0 0 0 0.9800 0.7600 0.0000 C 0 0 0 0 0 0 0.9800 1.8400 0.0000 C 0 0 0 0 0 0 0.0400 2.3800 0.0000 C 0 0 0 0 0 0 -0.9000 1.8400 0.0000 C 0 0 0 0 0 0 -0.9000 0.7600 0.0000 C 0 0 0 0 0 0 -1.6700 -0.3200 0.0000 C 0 0 0 0 0 0 -2.6100 -0.8600 0.0000 N 0 0 0 0 0 0 -1.6900 -2.3100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 2 0 2 18 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 10 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 3 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 3 0 M END > (9205) S282774 > (9205) C13H10N4S > (9205) 254.315353393555 > (9205) > (9205) 116 > (9205) E > (9205) 2 > (9205) MyriaScreenII > (9205) http://myriascreen.com/ > (9205) S1C(=C(C(C(=C1N)C#N)c1ccccc1)C#N)N > (9205) 2,6-diamino-4-phenyl-4H-thiin-3,5-dicarbonitrile > (9205) 4 > (9205) 4 > (9205) 0 > (9205) -3.37383913993835 > (9205) 1.48966038227081 > (9205) 0 > (9205) 4 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 -1.8500 1.2800 0.0000 C 0 0 0 0 0 0 -1.8500 2.1900 0.0000 O 0 0 0 0 0 0 -1.8500 0.7900 0.0000 C 0 0 0 0 0 0 -0.9800 0.2900 0.0000 C 0 0 0 0 0 0 -0.9800 0.8100 0.0000 C 0 0 0 0 0 0 -0.9800 1.7300 0.0000 O 0 0 0 0 0 0 0.1000 0.8100 0.0000 O 0 0 0 0 0 0 0.6100 1.6900 0.0000 C 0 0 0 0 0 0 -0.9800 -0.7200 0.0000 C 0 0 0 0 0 0 -0.0200 -1.2800 0.0000 N 0 0 0 0 0 0 0.9500 -0.7200 0.0000 C 0 0 0 0 0 0 1.6400 -1.1100 0.0000 C 0 0 0 0 0 0 1.6400 -1.9900 0.0000 O 0 0 0 0 0 0 2.7500 -1.1100 0.0000 O 0 0 0 0 0 0 3.4600 -1.8300 0.0000 C 0 0 0 0 0 0 0.9500 0.2900 0.0000 C 0 0 0 0 0 0 1.8600 0.8100 0.0000 C 0 0 0 0 0 0 1.8600 1.7200 0.0000 O 0 0 0 0 0 0 2.9400 0.8100 0.0000 O 0 0 0 0 0 0 3.4500 1.6800 0.0000 C 0 0 0 0 0 0 -0.0200 -2.1900 0.0000 C 0 0 0 0 0 0 -1.8500 -1.2300 0.0000 C 0 0 0 0 0 0 -2.7200 -0.7200 0.0000 C 0 0 0 0 0 0 -2.7200 0.2900 0.0000 C 0 0 0 0 0 0 -2.9600 1.2800 0.0000 O 0 0 0 0 0 0 -3.4600 2.1500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 25 1 0 3 4 1 0 3 24 2 0 4 5 1 0 4 9 1 0 4 16 1 0 5 6 2 0 5 7 1 0 7 8 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 21 1 0 11 12 1 0 11 16 2 0 12 13 2 0 12 14 1 0 14 15 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 22 23 2 0 23 24 1 0 25 26 1 0 M END > (9206) S284025 > (9206) C17H19NO8 > (9206) 365.339813232422 > (9206) > (9206) 116 > (9206) F > (9206) 2 > (9206) MyriaScreenII > (9206) http://myriascreen.com/ > (9206) C(=O)(C=1C2(C(=O)OC)C(N(C(C(=O)OC)=C2C(=O)OC)C)C=CC1)OC > (9206) methyl 1-methyl-2,3,3a-tris(methoxycarbonyl)-3a,7a-dihydroindole-4-carboxylate > (9206) 9 > (9206) 4 > (9206) 8 > (9206) -3.92959928512573 > (9206) 1.35734486579895 > (9206) 8 > (9206) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 0.4800 -0.2900 0.0000 N 0 0 0 0 0 0 -0.4000 0.2200 0.0000 C 0 0 0 0 0 0 -0.4000 1.2400 0.0000 C 0 0 0 0 0 0 -1.2700 1.7400 0.0000 C 0 0 0 0 0 0 -2.1600 1.2300 0.0000 C 0 0 0 0 0 0 -2.1600 0.2200 0.0000 C 0 0 0 0 0 0 -1.2700 -0.2900 0.0000 C 0 0 0 0 0 0 -1.2700 -1.0700 0.0000 C 0 0 0 0 0 0 0.4800 -1.0700 0.0000 C 0 0 0 0 0 0 0.9300 -1.7400 0.0000 O 0 0 0 0 0 0 -2.9300 -0.2200 0.0000 O 0 0 0 0 0 0 0.4800 1.7400 0.0000 C 0 0 0 0 0 0 1.3700 1.2300 0.0000 C 0 0 0 0 0 0 1.3700 0.2200 0.0000 C 0 0 0 0 0 0 2.0500 1.6200 0.0000 C 0 0 0 0 0 0 2.9300 1.1100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 12 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 M END > (9207) S284165 > (9207) C13H15NO2 > (9207) 217.267639160156 > (9207) > (9207) 116 > (9207) G > (9207) 2 > (9207) MyriaScreenII > (9207) http://myriascreen.com/ > (9207) N12CC(Cc3ccc(c(c13)CC2=O)O)CC > (9207) > (9207) 3 > (9207) 4 > (9207) 2 > (9207) -3.63430261611938 > (9207) 2.43713665008545 > (9207) 2 > (9207) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 -2.6500 -0.1100 0.0000 O 0 0 0 0 0 0 -1.9700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.9700 -1.4900 0.0000 O 0 0 0 0 0 0 -1.1300 -1.9900 0.0000 C 0 0 0 0 0 0 -0.2700 -1.4900 0.0000 C 0 0 0 0 0 0 0.5900 -1.9800 0.0000 C 0 0 0 0 0 0 1.4500 -1.4900 0.0000 C 0 0 0 0 0 0 1.4500 -0.5000 0.0000 N 0 0 0 0 0 0 0.5900 -0.0100 0.0000 C 0 0 0 0 0 0 1.4500 0.4800 0.0000 C 0 0 0 0 0 0 1.4500 1.4700 0.0000 C 0 0 0 0 0 0 0.5900 1.9600 0.0000 C 0 0 0 0 0 0 -0.2700 1.4700 0.0000 C 0 0 0 0 0 0 -0.2700 0.4800 0.0000 C 0 0 0 0 0 0 -1.1700 1.9900 0.0000 O 0 0 0 0 0 0 -2.0200 1.4900 0.0000 C 0 0 0 0 0 0 2.6500 0.4800 0.0000 C 0 0 0 0 0 0 2.6500 -0.5000 0.0000 C 0 0 0 0 0 0 -0.2700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.1300 -0.0100 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 19 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 18 1 0 9 10 1 0 9 14 1 0 9 19 1 0 10 11 1 0 10 17 2 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 17 18 1 0 19 20 2 0 M END > (9208) S284459 > (9208) C16H19NO3 > (9208) 273.331787109375 > (9208) > (9208) 116 > (9208) H > (9208) 2 > (9208) MyriaScreenII > (9208) http://myriascreen.com/ > (9208) O=C1OCC2CCN3[C@]4(C(C=CC(C4)OC)=CC3)[C@@]2=C1 > (9208) (1S,7S,16R)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0<1,13>.0<2,7>]heptadeca-2 ,12,14-trien-4-one > (9208) 4 > (9208) 4 > (9208) 0 > (9208) -3.92778396606445 > (9208) 2.22015380859375 > (9208) 3 > (9208) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 14 0 0 0 0 0 0 0 0999 V2000 -2.2100 -0.3400 0.0000 C 0 0 0 0 0 0 -1.3200 -0.8700 0.0000 C 0 0 0 0 0 0 -0.4700 -0.3700 0.0000 C 0 0 0 0 0 0 -0.4700 0.3700 0.0000 C 0 0 0 0 0 0 -2.2100 0.3700 0.0000 C 0 0 0 0 0 0 0.5000 0.3700 0.0000 C 0 0 0 0 0 0 0.5000 -0.3700 0.0000 C 0 0 0 0 0 0 2.2100 -0.3700 0.0000 C 0 0 0 0 0 0 2.2100 0.3700 0.0000 C 0 0 0 0 0 0 1.3600 0.8700 0.0000 C 0 0 0 0 0 0 1.3600 1.6900 0.0000 O 0 0 0 0 0 0 -1.3200 -1.6900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > (9209) S287164 > (9209) C10H16O2 > (9209) 168.23583984375 > (9209) > (9209) 116 > (9209) A > (9209) 3 > (9209) MyriaScreenII > (9209) http://myriascreen.com/ > (9209) C1C(C2C(C1)C1C2CCC1O)O > (9209) (3S,8S)tricyclo[5.3.0.0<2,6>]decane-3,8-diol > (9209) 2 > (9209) 4 > (9209) 0 > (9209) -3.13349604606628 > (9209) 1.70736122131348 > (9209) 2 > (9209) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.4800 -0.7700 0.0000 N 0 0 0 0 0 0 0.5300 -0.1800 0.0000 N 0 0 0 0 0 0 0.5300 0.7100 0.0000 C 0 0 0 0 0 0 -1.4300 0.7100 0.0000 C 0 0 0 0 0 0 -1.4300 -0.2200 0.0000 C 0 0 0 0 0 0 -2.0000 -0.5600 0.0000 C 0 0 0 0 0 0 -2.0000 -1.5900 0.0000 C 0 0 0 0 0 0 -2.8900 -2.1100 0.0000 C 0 0 0 0 0 0 -3.8000 -1.5900 0.0000 C 0 0 0 0 0 0 -3.8000 -0.5600 0.0000 C 0 0 0 0 0 0 -2.8900 -0.0400 0.0000 C 0 0 0 0 0 0 1.0400 1.2100 0.0000 C 0 0 0 0 0 0 1.7400 1.2100 0.0000 C 0 0 0 0 0 0 2.2500 2.1100 0.0000 C 0 0 0 0 0 0 3.2800 2.1100 0.0000 C 0 0 0 0 0 0 3.8000 1.2100 0.0000 C 0 0 0 0 0 0 3.2800 0.3200 0.0000 C 0 0 0 0 0 0 2.2500 0.3200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 12 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (9210) S295752 > (9210) C16H14N2 > (9210) 234.300643920898 > (9210) > (9210) 116 > (9210) B > (9210) 3 > (9210) MyriaScreenII > (9210) http://myriascreen.com/ > (9210) [nH]1nc(cc1c1ccccc1)Cc1ccccc1 > (9210) 5-phenyl-3-benzylpyrazole > (9210) 2 > (9210) 4 > (9210) 1 > (9210) -4.58964061737061 > (9210) 5.22017860412598 > (9210) 0 > (9210) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 0.0600 -1.3900 0.0000 N 0 0 0 0 0 0 0.9800 -0.8600 0.0000 C 0 0 0 0 0 0 0.9800 0.2000 0.0000 C 0 0 0 0 0 0 0.0600 0.7300 0.0000 C 0 0 0 0 0 0 -0.8600 0.2000 0.0000 C 0 0 0 0 0 0 -0.8600 -0.8600 0.0000 C 0 0 0 0 0 0 -1.7800 -1.3900 0.0000 C 0 0 0 0 0 0 -1.7200 0.8400 0.0000 C 0 0 0 0 0 0 -2.6400 0.3100 0.0000 O 0 0 0 0 0 0 0.0600 1.3900 0.0000 C 0 0 0 0 0 0 1.7200 0.6300 0.0000 C 0 0 0 0 0 0 2.6400 0.1000 0.0000 O 0 0 0 0 0 0 1.7200 -1.2900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 13 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 11 12 1 0 M END > (9211) S295930 > (9211) C10H15NO2 > (9211) 181.234634399414 > (9211) > (9211) 116 > (9211) C > (9211) 3 > (9211) MyriaScreenII > (9211) http://myriascreen.com/ > (9211) n1c(c(c(c(c1C)CO)C)CO)C > (9211) [5-(hydroxymethyl)-2,4,6-trimethyl-3-pyridyl]methan-1-ol > (9211) 3 > (9211) 4 > (9211) 4 > (9211) -2.95775723457336 > (9211) 0.882287681102753 > (9211) 2 > (9211) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 1 0 0 0 0 0999 V2000 -3.6600 0.5600 0.0000 Br 0 0 0 0 0 0 -2.5500 -0.0700 0.0000 C 0 0 1 0 0 0 -2.0900 -0.5300 0.0000 H 0 0 0 0 0 0 -2.5500 -1.0200 0.0000 C 0 0 0 0 0 0 -3.2900 -1.4500 0.0000 O 0 0 0 0 0 0 -1.7200 -1.5000 0.0000 C 0 0 1 0 0 0 -1.8000 -0.8500 0.0000 H 0 0 0 0 0 0 -1.7200 -2.3200 0.0000 Br 0 0 0 0 0 0 -0.9000 -1.0200 0.0000 C 0 0 0 0 0 0 -0.9000 -0.0700 0.0000 C 0 0 0 0 0 0 -0.0800 0.4100 0.0000 C 0 0 0 0 0 0 0.7400 -0.0600 0.0000 C 0 0 0 0 0 0 0.7500 -1.0300 0.0000 C 0 0 0 0 0 0 -0.0800 -1.5000 0.0000 C 0 0 0 0 0 0 -0.0800 -2.0400 0.0000 O 0 0 0 0 0 0 1.5700 0.4100 0.0000 C 0 0 0 0 0 0 1.5700 1.3600 0.0000 C 0 0 0 0 0 0 0.7400 1.8400 0.0000 C 0 0 0 0 0 0 -0.0800 1.3600 0.0000 C 0 0 0 0 0 0 2.5400 1.9200 0.0000 C 0 0 0 0 0 0 3.6600 1.2700 0.0000 C 0 0 0 0 0 0 3.6600 0.4100 0.0000 C 0 0 0 0 0 0 1.5700 2.3200 0.0000 C 0 0 0 0 0 0 -1.7200 0.4100 0.0000 C 0 0 0 0 0 0 -0.9000 0.8800 0.0000 C 0 0 0 0 0 0 2 1 1 0 2 3 1 1 2 4 1 0 2 24 1 0 4 5 2 0 6 4 1 0 6 7 1 1 6 8 1 0 6 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 10 24 1 0 10 25 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 2 0 16 17 1 0 16 22 1 0 17 18 1 0 17 20 1 0 17 23 1 0 18 19 1 0 20 21 1 0 21 22 1 0 M END > (9212) S296945 > (9212) C19H26Br2O2 > (9212) 446.222229003906 > (9212) > (9212) 116 > (9212) D > (9212) 3 > (9212) MyriaScreenII > (9212) http://myriascreen.com/ > (9212) Br[C@H]1C(=O)[C@@H](Br)C2C(C3C(CC2=O)C2C(CC3)(CCC2)C)(C1)C > (9212) (6S,15S,2R,4R)-4,6-dibromo-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]hepta decane-5,8-dione > (9212) 2 > (9212) 3 > (9212) 0 > (9212) -5.49032211303711 > (9212) 6.19349908828735 > (9212) 2 > (9212) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -2.3600 0.9000 0.0000 C 0 0 0 0 0 0 -2.3600 1.8200 0.0000 O 0 0 0 0 0 0 -1.8500 0.3900 0.0000 C 0 0 0 0 0 0 -1.8500 -0.4900 0.0000 C 0 0 0 0 0 0 -0.9000 -1.0300 0.0000 N 0 0 0 0 0 0 0.0400 -0.4900 0.0000 C 0 0 0 0 0 0 0.7600 -0.9000 0.0000 C 0 0 0 0 0 0 0.7600 -1.8200 0.0000 O 0 0 0 0 0 0 1.8400 -0.9000 0.0000 O 0 0 0 0 0 0 2.3800 0.0400 0.0000 C 0 0 0 0 0 0 3.4700 0.0400 0.0000 C 0 0 0 0 0 0 0.0400 0.3900 0.0000 C 0 0 0 0 0 0 0.5700 0.9100 0.0000 C 0 0 0 0 0 0 1.6500 0.9100 0.0000 C 0 0 0 0 0 0 -2.7900 -1.0300 0.0000 C 0 0 0 0 0 0 -3.4700 0.9000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 16 1 0 3 4 2 0 3 12 1 0 4 5 1 0 4 15 1 0 5 6 1 0 6 7 1 0 6 12 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 M END > (9213) S302007 > (9213) C11H15NO4 > (9213) 225.244445800781 > (9213) > (9213) 116 > (9213) E > (9213) 3 > (9213) MyriaScreenII > (9213) http://myriascreen.com/ > (9213) C(=O)(c1c([nH]c(C(=O)OCC)c1CC)C)O > (9213) 5-(ethoxycarbonyl)-4-ethyl-2-methylpyrrole-3-carboxylic acid > (9213) 5 > (9213) 4 > (9213) 6 > (9213) -3.30473947525024 > (9213) 2.04453182220459 > (9213) 4 > (9213) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 1 0 0 0 0 0999 V2000 2.5500 3.3400 0.0000 C 0 0 0 0 0 0 2.2100 4.2200 0.0000 C 0 0 0 0 0 0 2.8200 4.9700 0.0000 C 0 0 0 0 0 0 3.7500 4.8100 0.0000 C 0 0 0 0 0 0 4.0900 3.9300 0.0000 C 0 0 1 0 0 0 4.4100 3.0900 0.0000 H 0 0 0 0 0 0 3.4900 3.1900 0.0000 C 0 0 0 0 0 0 5.0200 3.7700 0.0000 C 0 0 0 0 0 0 5.6300 4.5100 0.0000 C 0 0 0 0 0 0 5.2800 5.4000 0.0000 C 0 0 0 0 0 0 4.3500 5.5500 0.0000 C 0 0 0 0 0 0 4.0100 6.4400 0.0000 C 0 0 0 0 0 0 4.6100 7.1700 0.0000 C 0 0 0 0 0 0 5.5500 7.0200 0.0000 C 0 0 0 0 0 0 5.8900 6.1300 0.0000 C 0 0 0 0 0 0 7.7400 6.8400 0.0000 C 0 0 0 0 0 0 7.4100 7.7100 0.0000 C 0 0 0 0 0 0 6.2600 7.8900 0.0000 C 0 0 0 0 0 0 5.9400 8.7300 0.0000 C 0 0 0 0 0 0 4.9700 8.8800 0.0000 C 0 0 0 0 0 0 3.9600 8.7100 0.0000 C 0 0 0 0 0 0 3.3500 9.3100 0.0000 C 0 0 0 0 0 0 3.2300 10.3200 0.0000 O 0 0 0 0 0 0 6.5400 9.4600 0.0000 C 0 0 0 0 0 0 5.2100 7.9100 0.0000 C 0 0 0 0 0 0 3.4200 5.7000 0.0000 C 0 0 0 0 0 0 2.9100 2.3300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 27 1 0 2 3 1 0 3 4 1 0 5 4 1 0 4 11 1 0 4 26 1 0 5 6 1 1 5 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 18 1 0 14 25 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (9214) S302694 > (9214) C24H42O2 > (9214) 362.596282958984 > (9214) > (9214) 116 > (9214) F > (9214) 3 > (9214) MyriaScreenII > (9214) http://myriascreen.com/ > (9214) C1C(C[C@@H]2C(C1)(C1C(CC2)C2C(CC1)(C(CC2)C(CCCO)C)C)C)O > (9214) (2S,5R,7R,15R)-14-(4-hydroxy-1-methylbutyl)-2,15-dimethyltetracyclo[8.7.0.0<2, 7>.0<11,15>]heptadecan-5-ol > (9214) 2 > (9214) 3 > (9214) 5 > (9214) -6.26876258850098 > (9214) 8.47856426239014 > (9214) 2 > (9214) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 12 0 0 0 0 0 0 0 0999 V2000 -1.3800 -0.8300 0.0000 N 0 0 0 0 0 0 -2.2800 -0.3100 0.0000 C 0 0 0 0 0 0 -2.2800 0.7200 0.0000 C 0 0 0 0 0 0 -1.3800 1.2300 0.0000 C 0 0 0 0 0 0 -0.4800 0.7200 0.0000 C 0 0 0 0 0 0 -0.4800 -0.3100 0.0000 C 0 0 0 0 0 0 0.0300 -1.2100 0.0000 C 0 0 0 0 0 0 0.5500 -0.3100 0.0000 C 0 0 0 0 0 0 -1.3800 1.8000 0.0000 O 0 0 0 0 0 0 -3.3100 -0.3500 0.0000 C 0 0 0 0 0 0 -2.8800 -1.3100 0.0000 C 0 0 0 0 0 0 -1.3800 -1.8000 0.0000 C 0 0 0 0 0 0 3.3100 0.2200 0.0000 I 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 12 1 0 2 3 1 0 2 10 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 1 0 M END > (9215) S304433 > (9215) C10H22INO > (9215) 299.195281982422 > (9215) > (9215) 116 > (9215) G > (9215) 3 > (9215) MyriaScreenII > (9215) http://myriascreen.com/ > (9215) N1(C(CC(CC1(C)C)O)(C)C)C.I > (9215) 1,2,2,6,6-pentamethylpiperidin-4-ol, iodide > (9215) 2 > (9215) 4 > (9215) 1 > (9215) -4.22136735916138 > (9215) 3.98265242576599 > (9215) 1 > (9215) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 1 0 0 0 0 0999 V2000 2.0300 5.1700 0.0000 C 0 0 0 0 0 0 2.8800 5.0200 0.0000 O 0 0 0 0 0 0 1.8500 4.1400 0.0000 C 0 0 0 0 0 0 1.5400 3.3300 0.0000 C 0 0 0 0 0 0 2.1800 2.5600 0.0000 C 0 0 0 0 0 0 2.5100 1.6200 0.0000 C 0 0 0 0 0 0 3.3900 1.4600 0.0000 C 0 0 0 0 0 0 3.7600 0.4400 0.0000 C 0 0 0 0 0 0 4.7100 0.2600 0.0000 C 0 0 0 0 0 0 5.0400 -0.6400 0.0000 C 0 0 0 0 0 0 4.4100 -1.3800 0.0000 C 0 0 0 0 0 0 4.7300 -2.2900 0.0000 C 0 0 0 0 0 0 4.1100 -3.0200 0.0000 C 0 0 0 0 0 0 4.4400 -3.9300 0.0000 C 0 0 0 0 0 0 5.3800 -4.1000 0.0000 C 0 0 0 0 0 0 6.0100 -3.3700 0.0000 C 0 0 0 0 0 0 5.6800 -2.4600 0.0000 C 0 0 2 0 0 0 6.4400 -2.6000 0.0000 H 0 0 0 0 0 0 6.3100 -1.7200 0.0000 C 0 0 0 0 0 0 5.9800 -0.8200 0.0000 C 0 0 0 0 0 0 6.4900 -4.3100 0.0000 O 0 0 0 0 0 0 3.7800 -2.1100 0.0000 C 0 0 0 0 0 0 3.4700 -1.2100 0.0000 C 0 0 0 0 0 0 3.1400 -0.3000 0.0000 C 0 0 0 0 0 0 5.0600 2.1800 0.0000 C 0 0 0 0 0 0 4.1500 2.3500 0.0000 C 0 0 0 0 0 0 2.8100 0.6100 0.0000 C 0 0 0 0 0 0 1.8800 0.8800 0.0000 C 0 0 0 0 0 0 1.4800 5.9700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 29 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 28 1 0 7 8 1 0 7 26 1 0 8 9 1 0 8 24 1 0 8 27 1 0 9 10 1 0 9 25 1 0 10 11 1 0 10 20 1 0 11 12 1 0 11 23 1 0 12 13 1 0 17 12 1 0 12 22 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 21 1 0 17 16 1 0 17 18 1 1 17 19 1 0 19 20 1 0 23 24 1 0 25 26 1 0 M END > (9216) S304557 > (9216) C25H43NO2 > (9216) 389.621948242188 > (9216) > (9216) 116 > (9216) H > (9216) 3 > (9216) MyriaScreenII > (9216) http://myriascreen.com/ > (9216) C(=O)(CCCC(C1C2(C(C3C(C4(CCC(C[C@H]4CC3)O)C)CC2)CC1)C)C)N > (9216) 5-((2S,5R,7R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]hept adec-14-yl)hexanamide > (9216) 3 > (9216) 3 > (9216) 5 > (9216) -6.12089776992798 > (9216) 7.96248579025269 > (9216) 2 > (9216) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 1.1800 0.5100 0.0000 C 0 0 0 0 0 0 1.1800 1.4700 0.0000 O 0 0 0 0 0 0 0.3300 0.0100 0.0000 C 0 0 0 0 0 0 -0.5900 0.5500 0.0000 C 0 0 0 0 0 0 -1.5000 0.0200 0.0000 C 0 0 0 0 0 0 -1.5000 -1.0400 0.0000 C 0 0 0 0 0 0 -0.5900 -1.5700 0.0000 C 0 0 0 0 0 0 0.3300 -1.0400 0.0000 C 0 0 0 0 0 0 1.0500 -1.4500 0.0000 C 0 0 0 0 0 0 2.1200 -1.1100 0.0000 C 0 0 0 0 0 0 2.1200 -0.2300 0.0000 O 0 0 0 0 0 0 3.1200 -1.6900 0.0000 O 0 0 0 0 0 0 -2.1900 -1.4400 0.0000 O 0 0 0 0 0 0 -3.1200 -0.9100 0.0000 C 0 0 0 0 0 0 -0.5900 1.1600 0.0000 O 0 0 0 0 0 0 0.3400 1.6900 0.0000 C 0 0 0 0 0 0 2.3500 0.5100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 17 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 15 1 0 5 6 1 0 6 7 2 0 6 13 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 13 14 1 0 15 16 1 0 M END > (9217) S305766 > (9217) C11H12O6 > (9217) 240.212677001953 > (9217) > (9217) 116 > (9217) A > (9217) 4 > (9217) MyriaScreenII > (9217) http://myriascreen.com/ > (9217) C(=O)(c1c(cc(cc1CC(=O)O)OC)OC)O > (9217) 6-(carboxymethyl)-2,4-dimethoxybenzoic acid > (9217) 6 > (9217) 4 > (9217) 7 > (9217) -3.10033226013184 > (9217) 1.47332727909088 > (9217) 6 > (9217) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 35 0 0 1 0 0 0 0 0999 V2000 2.2800 4.5100 0.0000 O 0 0 0 0 0 0 1.2800 4.3600 0.0000 O 0 0 0 0 0 0 1.6300 3.5700 0.0000 C 0 0 1 0 0 0 2.5100 3.9500 0.0000 C 0 0 0 0 0 0 2.6200 4.9100 0.0000 C 0 0 0 0 0 0 3.5100 5.2900 0.0000 C 0 0 0 0 0 0 3.6200 6.2600 0.0000 C 0 0 0 0 0 0 2.8500 6.8300 0.0000 C 0 0 0 0 0 0 1.9500 6.4500 0.0000 C 0 0 0 0 0 0 1.8500 5.4900 0.0000 C 0 0 1 0 0 0 0.9600 5.1100 0.0000 C 0 0 0 0 0 0 0.8500 4.1400 0.0000 C 0 0 0 0 0 0 2.9600 7.8000 0.0000 O 0 0 0 0 0 0 3.4000 4.3400 0.0000 C 0 0 0 0 0 0 3.2900 3.3800 0.0000 C 0 0 0 0 0 0 3.1800 2.4200 0.0000 C 0 0 0 0 0 0 2.2900 2.0300 0.0000 C 0 0 0 0 0 0 1.5100 2.6100 0.0000 C 0 0 0 0 0 0 0.4200 2.1300 0.0000 C 0 0 0 0 0 0 0.2900 0.9900 0.0000 C 0 0 0 0 0 0 1.0800 0.4000 0.0000 C 0 0 0 0 0 0 1.1800 -0.3000 0.0000 C 0 0 0 0 0 0 2.0700 -0.5500 0.0000 C 0 0 0 0 0 0 2.3400 -1.5000 0.0000 C 0 0 0 0 0 0 3.3000 -1.4400 0.0000 C 0 0 0 0 0 0 3.9400 -2.2300 0.0000 C 0 0 0 0 0 0 3.5900 -3.1400 0.0000 C 0 0 0 0 0 0 4.9100 -2.1700 0.0000 C 0 0 0 0 0 0 3.9200 -0.6900 0.0000 C 0 0 0 0 0 0 0.6600 -1.0000 0.0000 C 0 0 0 0 0 0 3.0200 1.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 10 1 1 6 3 2 1 6 3 4 1 0 3 12 1 0 3 18 1 0 4 5 1 0 4 15 1 0 5 6 1 0 10 5 1 0 5 14 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 1 0 10 9 1 0 10 11 1 0 11 12 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 21 1 0 17 31 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 30 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 29 1 0 26 27 1 0 26 28 1 0 M END > (9218) S305782 > (9218) C28H46O3 > (9218) 430.671447753906 > (9218) > (9218) 116 > (9218) B > (9218) 4 > (9218) MyriaScreenII > (9218) http://myriascreen.com/ > (9218) O1O[C@@]23C(C4(CCC(C[C@@]14CC2)O)C)CCC1(C3CCC1C(\C=C\C(C(C)C)C)C)C > (9218) 11-((2E)-1,4,5-trimethylhex-2-enyl)(3S,15S,1R,6R,10R)-6,10-dimethyl-16,17-diox apentacyclo[13.2.2.0<1,6>.0<7,15>.0<10,14>]nonadecan-3-ol > (9218) 3 > (9218) 3 > (9218) 4 > (9218) -7.14262628555298 > (9218) 10.0949106216431 > (9218) 3 > (9218) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 1.9800 -3.8900 0.0000 C 0 0 0 0 0 0 1.5700 -3.0300 0.0000 C 0 0 0 0 0 0 2.1200 -2.2300 0.0000 C 0 0 0 0 0 0 3.0700 -2.3100 0.0000 C 0 0 0 0 0 0 3.4900 -3.1900 0.0000 C 0 0 0 0 0 0 2.9300 -3.9800 0.0000 C 0 0 0 0 0 0 3.8900 -4.0600 0.0000 O 0 0 0 0 0 0 3.6200 -1.5300 0.0000 C 0 0 0 0 0 0 3.2100 -0.6600 0.0000 C 0 0 0 0 0 0 2.2500 -0.5800 0.0000 C 0 0 0 0 0 0 1.7100 -1.3600 0.0000 C 0 0 0 0 0 0 1.8900 0.2000 0.0000 O 0 0 0 0 0 0 3.8600 0.2600 0.0000 C 0 0 0 0 0 0 5.1500 0.1500 0.0000 C 0 0 0 0 0 0 5.5200 -0.6400 0.0000 C 0 0 0 0 0 0 3.5200 0.9900 0.0000 C 0 0 0 0 0 0 4.0700 1.7800 0.0000 C 0 0 0 0 0 0 3.6600 2.6500 0.0000 C 0 0 0 0 0 0 2.9800 3.3300 0.0000 C 0 0 0 0 0 0 3.8100 3.8100 0.0000 C 0 0 0 0 0 0 2.9800 4.2900 0.0000 O 0 0 0 0 0 0 2.1500 2.8500 0.0000 C 0 0 0 0 0 0 2.6100 1.3200 0.0000 C 0 0 0 0 0 0 2.8100 0.2100 0.0000 C 0 0 0 0 0 0 0.6200 -2.9400 0.0000 C 0 0 0 0 0 0 0.0700 -3.7300 0.0000 C 0 0 0 0 0 0 0.4700 -4.5900 0.0000 C 0 0 0 0 0 0 1.4300 -4.6800 0.0000 C 0 0 0 0 0 0 -0.4900 -4.4900 0.0000 O 0 0 0 0 0 0 1.1700 -2.1600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 28 1 0 2 3 1 0 2 25 1 0 2 30 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 1 0 8 15 1 0 9 10 1 0 9 13 1 0 9 24 1 0 10 11 1 0 10 12 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 16 23 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 M END > (9219) S306134 > (9219) C26H46O4 > (9219) 422.648834228516 > (9219) > (9219) 116 > (9219) C > (9219) 4 > (9219) MyriaScreenII > (9219) http://myriascreen.com/ > (9219) C1C2C(C3C(C1O)C1C(C(C3)O)(C(CC1)C(CCC(C)(O)C)C)C)(CCC(C2)O)C > (9219) (16S,5R,9R)-14-(4-hydroxy-1,4-dimethylpentyl)-2,15-dimethyltetracyclo[8.7.0.0< 2,7>.0<11,15>]heptadecane-5,9,16-triol > (9219) 4 > (9219) 3 > (9219) 5 > (9219) -5.82042789459229 > (9219) 6.61207389831543 > (9219) 4 > (9219) 4 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.9200 -1.4100 0.0000 C 0 0 0 0 0 0 -0.9200 -2.3000 0.0000 O 0 0 0 0 0 0 -1.9100 -1.4100 0.0000 C 0 0 0 0 0 0 -0.3400 -0.7100 0.0000 N 0 0 0 0 0 0 -0.3400 -0.1100 0.0000 C 0 0 0 0 0 0 -1.2800 0.3300 0.0000 C 0 0 0 0 0 0 -1.2800 1.3200 0.0000 C 0 0 0 0 0 0 -2.1300 1.8200 0.0000 C 0 0 0 0 0 0 -2.9900 1.3200 0.0000 C 0 0 0 0 0 0 -2.9900 0.3300 0.0000 C 0 0 0 0 0 0 -2.1300 -0.1600 0.0000 C 0 0 0 0 0 0 0.5300 1.3200 0.0000 C 0 0 0 0 0 0 0.5300 0.4000 0.0000 C 0 0 0 0 0 0 1.3900 0.8900 0.0000 C 0 0 0 0 0 0 2.2500 0.4000 0.0000 C 0 0 0 0 0 0 2.2500 -0.5900 0.0000 C 0 0 0 0 0 0 2.9900 -1.0100 0.0000 O 0 0 0 0 0 0 1.3900 -1.0800 0.0000 C 0 0 0 0 0 0 0.5300 -0.5900 0.0000 C 0 0 0 0 0 0 0.0000 2.3000 0.0000 C 0 0 0 0 0 0 1.2400 2.0300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 4 5 1 0 5 6 1 0 5 13 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 12 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 12 20 1 0 12 21 1 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 M END > (9220) S311758 > (9220) C18H23NO2 > (9220) 285.386169433594 > (9220) > (9220) 116 > (9220) D > (9220) 4 > (9220) MyriaScreenII > (9220) http://myriascreen.com/ > (9220) C(=O)(C)NC1c2c(cccc2)C(C21CCC(=O)CC2)(C)C > (9220) N-(9,9-dimethyl-1-oxospiro[cyclohexane-4,2'-indane]-7-yl)acetamide > (9220) 3 > (9220) 4 > (9220) 1 > (9220) -4.34412908554077 > (9220) 3.46166229248047 > (9220) 2 > (9220) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.5100 -0.5600 0.0000 N 0 0 0 0 0 0 1.2400 -1.2900 0.0000 C 0 0 0 0 0 0 2.2300 -1.0300 0.0000 C 0 0 0 0 0 0 2.5000 -0.0400 0.0000 C 0 0 0 0 0 0 1.7800 0.6900 0.0000 C 0 0 0 0 0 0 0.7900 0.4300 0.0000 C 0 0 0 0 0 0 0.0700 1.1600 0.0000 C 0 0 0 0 0 0 0.8000 1.4500 0.0000 C 0 0 0 0 0 0 3.1300 0.1200 0.0000 O 0 0 0 0 0 0 1.9600 -2.0200 0.0000 C 0 0 0 0 0 0 0.9600 -2.2800 0.0000 C 0 0 0 0 0 0 -0.3900 -0.8000 0.0000 C 0 0 0 0 0 0 -1.2800 -1.3100 0.0000 C 0 0 0 0 0 0 -2.1600 -0.8000 0.0000 C 0 0 0 0 0 0 -3.0500 -1.3100 0.0000 C 0 0 0 0 0 0 -3.0500 -2.3300 0.0000 C 0 0 0 0 0 0 -2.1600 -2.8400 0.0000 C 0 0 0 0 0 0 -1.2800 -2.3300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 12 1 0 2 3 1 0 2 10 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (9221) S319716 > (9221) C16H25NO > (9221) 247.380645751953 > (9221) > (9221) 116 > (9221) E > (9221) 4 > (9221) MyriaScreenII > (9221) http://myriascreen.com/ > (9221) N1(C(CC(CC1(C)C)O)(C)C)Cc1ccccc1 > (9221) 2,2,6,6-tetramethyl-1-benzylpiperidin-4-ol > (9221) 2 > (9221) 4 > (9221) 1 > (9221) -4.50043964385986 > (9221) 4.30993461608887 > (9221) 1 > (9221) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.9200 -0.1800 0.0000 S 0 0 0 0 0 0 -1.9200 -1.1300 0.0000 C 0 0 0 0 0 0 -1.1100 -1.1300 0.0000 C 0 0 0 0 0 0 -0.5900 -0.2100 0.0000 C 0 0 0 0 0 0 -0.9800 0.4500 0.0000 F 0 0 0 0 0 0 0.4700 -0.2100 0.0000 C 0 0 0 0 0 0 1.0100 -1.1400 0.0000 C 0 0 0 0 0 0 0.4700 -2.0500 0.0000 C 0 0 0 0 0 0 0.9200 -2.8200 0.0000 Br 0 0 0 0 0 0 -0.5900 -2.0500 0.0000 C 0 0 0 0 0 0 1.9200 -1.1400 0.0000 C 0 0 0 0 0 0 1.9200 -0.1700 0.0000 S 0 0 0 0 0 0 1.9200 0.6800 0.0000 C 0 0 0 0 0 0 0.9800 1.2300 0.0000 C 0 0 0 0 0 0 0.9800 2.2900 0.0000 C 0 0 0 0 0 0 0.0600 2.8200 0.0000 C 0 0 0 0 0 0 -0.8600 2.2900 0.0000 C 0 0 0 0 0 0 -0.8600 1.2400 0.0000 C 0 0 0 0 0 0 0.0600 0.7000 0.0000 C 0 0 0 0 0 0 -1.9200 0.6200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 20 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > (9222) S325023 > (9222) C16H14BrFS2 > (9222) 369.321563720703 > (9222) > (9222) 116 > (9222) F > (9222) 4 > (9222) MyriaScreenII > (9222) http://myriascreen.com/ > (9222) S1Cc2c(F)cc(c(Br)c2)CSCc2cccc(c2)C1 > (9222) 16-bromo-14-fluoro-3,11-dithiatricyclo[11.2.2.1<5,9>]octadeca-1(15),5,7,9(18), 13,16-hexaene > (9222) 0 > (9222) 3 > (9222) 0 > (9222) -5.3597526550293 > (9222) 6.32935523986816 > (9222) 0 > (9222) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 29 0 0 0 0 0 0 0 0999 V2000 -1.6600 1.0100 0.0000 O 0 0 0 0 0 0 -0.9900 -0.4400 0.0000 C 0 0 0 0 0 0 -1.8000 -0.9100 0.0000 C 0 0 0 0 0 0 -1.8000 -0.1600 0.0000 C 0 0 0 0 0 0 -0.9900 0.3100 0.0000 C 0 0 0 0 0 0 0.0200 0.0900 0.0000 C 0 0 0 0 0 0 0.0200 1.9000 0.0000 C 0 0 0 0 0 0 0.0200 2.6800 0.0000 O 0 0 0 0 0 0 0.9400 1.9000 0.0000 O 0 0 0 0 0 0 1.4100 2.7100 0.0000 C 0 0 0 0 0 0 1.0200 0.3100 0.0000 C 0 0 0 0 0 0 1.6400 0.9100 0.0000 O 0 0 0 0 0 0 0.9600 -0.4400 0.0000 C 0 0 0 0 0 0 1.8000 -0.9300 0.0000 C 0 0 0 0 0 0 1.8000 -0.1400 0.0000 C 0 0 0 0 0 0 0.5500 -1.1500 0.0000 C 0 0 0 0 0 0 -0.5800 -1.1500 0.0000 C 0 0 0 0 0 0 0.0200 -0.6200 0.0000 C 0 0 0 0 0 0 0.0200 -1.9200 0.0000 C 0 0 0 0 0 0 0.0200 -2.7100 0.0000 O 0 0 0 0 0 0 -0.9000 -1.9200 0.0000 O 0 0 0 0 0 0 -1.5600 -2.5800 0.0000 C 0 0 0 0 0 0 0.5900 1.0500 0.0000 C 0 0 0 0 0 0 -0.5600 1.0500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 17 1 0 2 18 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 24 1 0 6 7 1 0 6 11 1 0 6 18 1 0 7 8 2 0 7 9 1 0 9 10 1 0 11 12 1 0 11 15 1 0 11 23 1 0 12 13 1 0 13 14 1 0 13 16 1 0 13 18 1 0 14 15 2 0 16 17 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 23 24 1 0 M END > (9223) S325104 > (9223) C18H18O6 > (9223) 330.337310791016 > (9223) > (9223) 116 > (9223) G > (9223) 4 > (9223) MyriaScreenII > (9223) http://myriascreen.com/ > (9223) O1C23C=CC41CCC15OC(C=C1)(C2(C(=O)OC)C45C(=O)OC)CC3 > (9223) methyl 14-(methoxycarbonyl)-15,16-dioxahexacyclo[5.5.2.1<1,4>.1<7,10>.0<4,14>. 0<10,13>]hexadeca-2,8-diene-13-carboxylate > (9223) 6 > (9223) 4 > (9223) 4 > (9223) -3.8823401927948 > (9223) 1.59345257282257 > (9223) 6 > (9223) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.8400 0.6000 0.0000 N 0 0 0 0 0 0 -1.6900 0.1100 0.0000 C 0 0 0 0 0 0 -2.5500 0.6000 0.0000 C 0 0 0 0 0 0 -3.4000 0.1000 0.0000 C 0 0 0 0 0 0 -3.4000 -0.8900 0.0000 C 0 0 0 0 0 0 -2.5500 -1.3700 0.0000 C 0 0 0 0 0 0 -1.6900 -0.8900 0.0000 C 0 0 0 0 0 0 -0.8400 -1.3700 0.0000 N 0 0 0 0 0 0 0.0200 -0.8900 0.0000 C 0 0 0 0 0 0 0.0200 0.1000 0.0000 C 0 0 0 0 0 0 0.6800 0.4800 0.0000 C 0 0 0 0 0 0 2.3600 0.4800 0.0000 C 0 0 0 0 0 0 2.3600 -0.4100 0.0000 O 0 0 0 0 0 0 3.4000 0.4800 0.0000 C 0 0 0 0 0 0 0.6800 -1.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 2 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 15 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > (9224) S32906 > (9224) C11H10N2O2 > (9224) 202.212677001953 > (9224) > (9224) 116 > (9224) H > (9224) 4 > (9224) MyriaScreenII > (9224) http://myriascreen.com/ > (9224) n1c(c(nc2c1cccc2)O)CC(=O)C > (9224) 1-(3-hydroxyquinoxalin-2-yl)acetone > (9224) 4 > (9224) 4 > (9224) 3 > (9224) -2.96864032745361 > (9224) 0.464201807975769 > (9224) 2 > (9224) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 2.4100 1.3400 0.0000 O 0 0 0 0 0 0 3.4100 1.9000 0.0000 C 0 0 0 0 0 0 3.4100 2.7600 0.0000 O 0 0 0 0 0 0 4.3100 1.4000 0.0000 C 0 0 0 0 0 0 2.4100 0.6900 0.0000 C 0 0 0 0 0 0 1.4100 0.1100 0.0000 C 0 0 0 0 0 0 0.5800 0.5900 0.0000 C 0 0 0 0 0 0 -0.2500 0.1100 0.0000 C 0 0 0 0 0 0 -0.2500 -0.8500 0.0000 C 0 0 0 0 0 0 -1.0700 -1.3300 0.0000 C 0 0 0 0 0 0 -1.0700 -2.2900 0.0000 C 0 0 0 0 0 0 -0.2500 -2.7600 0.0000 C 0 0 0 0 0 0 0.5800 -2.2900 0.0000 C 0 0 0 0 0 0 0.5800 -1.3300 0.0000 C 0 0 0 0 0 0 1.4100 -0.8500 0.0000 C 0 0 0 0 0 0 3.4200 -0.8500 0.0000 C 0 0 0 0 0 0 3.4200 0.1000 0.0000 C 0 0 0 0 0 0 -1.9000 -2.7600 0.0000 C 0 0 0 0 0 0 -2.7300 -2.2900 0.0000 C 0 0 0 0 0 0 -2.7300 -1.3300 0.0000 C 0 0 0 0 0 0 -1.9000 -0.8500 0.0000 C 0 0 0 0 0 0 -3.4800 -2.7200 0.0000 N 0 0 0 0 0 0 -4.3100 -2.2500 0.0000 O 0 0 0 0 0 0 -1.0700 -0.3800 0.0000 C 0 0 0 0 0 0 1.4100 1.0600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 4 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 15 1 0 6 25 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 10 21 1 0 10 24 1 0 11 12 1 0 11 18 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 19 20 1 0 19 22 2 0 20 21 1 0 22 23 1 0 M END > (9225) S337692 > (9225) C21H31NO3 > (9225) 345.482086181641 > (9225) > (9225) 116 > (9225) A > (9225) 5 > (9225) MyriaScreenII > (9225) http://myriascreen.com/ > (9225) O(C(=O)C)C1C2(CCC3C4(C(=C/C(CC4)=N\O)CCC3C2CC1)C)C > (9225) (15S,2R)-5-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptad ec-6-en-14-yl acetate > (9225) 4 > (9225) 3 > (9225) 3 > (9225) -5.65418529510498 > (9225) 7.04194641113281 > (9225) 3 > (9225) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.7300 -0.1200 0.0000 N 0 0 0 0 0 0 -0.2600 0.7100 0.0000 C 0 0 0 0 0 0 0.7000 0.7100 0.0000 C 0 0 0 0 0 0 1.1700 -0.1300 0.0000 C 0 0 0 0 0 0 2.0400 0.7400 0.0000 C 0 0 0 0 0 0 2.0400 1.7300 0.0000 O 0 0 0 0 0 0 2.9800 0.7400 0.0000 N 0 0 0 0 0 0 0.7000 -0.9500 0.0000 C 0 0 0 0 0 0 -0.2600 -0.9500 0.0000 C 0 0 0 0 0 0 1.9500 -0.9100 0.0000 N 0 0 0 0 0 0 3.0200 -0.9100 0.0000 C 0 0 0 0 0 0 3.4900 -0.0800 0.0000 C 0 0 0 0 0 0 4.4500 -0.0800 0.0000 C 0 0 0 0 0 0 4.9200 -0.9100 0.0000 C 0 0 0 0 0 0 4.4500 -1.7300 0.0000 C 0 0 0 0 0 0 3.4900 -1.7300 0.0000 C 0 0 0 0 0 0 -2.0200 -0.6200 0.0000 C 0 0 0 0 0 0 -2.4200 -1.6600 0.0000 C 0 0 0 0 0 0 -3.3300 -1.3700 0.0000 C 0 0 0 0 0 0 -4.0400 -2.0200 0.0000 C 0 0 0 0 0 0 -3.8200 -2.9500 0.0000 C 0 0 0 0 0 0 -2.9200 -3.2400 0.0000 C 0 0 0 0 0 0 -2.2100 -2.6000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 17 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 1 0 4 10 1 0 5 6 2 0 5 7 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (9226) S341622 > (9226) C19H29N3O > (9226) 315.458892822266 > (9226) > (9226) 116 > (9226) B > (9226) 5 > (9226) MyriaScreenII > (9226) http://myriascreen.com/ > (9226) N1(CCC(C(=O)N)(CC1)NC1CCCCC1)Cc1ccccc1 > (9226) 4-(cyclohexylamino)-1-benzylpiperidine-4-carboxamide > (9226) 4 > (9226) 4 > (9226) 3 > (9226) -4.24853897094727 > (9226) 3.06508827209473 > (9226) 1 > (9226) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -5.5800 0.0000 0.0000 O 0 0 0 0 0 0 -5.1500 0.7700 0.0000 C 0 0 0 0 0 0 -4.2600 0.7700 0.0000 C 0 0 0 0 0 0 -3.8100 0.0000 0.0000 N 0 0 0 0 0 0 -4.2600 -0.7600 0.0000 C 0 0 0 0 0 0 -5.1500 -0.7600 0.0000 C 0 0 0 0 0 0 -2.8600 0.6800 0.0000 C 0 0 0 0 0 0 -1.8200 0.0100 0.0000 C 0 0 0 0 0 0 -0.7400 0.0000 0.0000 C 0 0 0 0 0 0 0.1700 0.0000 0.0000 C 0 0 0 0 0 0 1.1800 0.6400 0.0000 C 0 0 0 0 0 0 2.5000 0.6700 0.0000 C 0 0 0 0 0 0 3.8100 0.0000 0.0000 N 0 0 0 0 0 0 4.2500 0.7600 0.0000 C 0 0 0 0 0 0 5.1400 0.7600 0.0000 C 0 0 0 0 0 0 5.5800 -0.0100 0.0000 O 0 0 0 0 0 0 5.1400 -0.7700 0.0000 C 0 0 0 0 0 0 4.2500 -0.7700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 3 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (9227) S342351 > (9227) C14H24N2O2 > (9227) 252.356842041016 > (9227) > (9227) 116 > (9227) C > (9227) 5 > (9227) MyriaScreenII > (9227) http://myriascreen.com/ > (9227) O1CCN(CC1)CC#CCCCN1CCOCC1 > (9227) 4-(6-morpholin-4-ylhex-2-ynyl)morpholine > (9227) 4 > (9227) 4 > (9227) 2 > (9227) -3.42035818099976 > (9227) 0.634892880916595 > (9227) 2 > (9227) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.3000 0.1200 0.0000 N 0 0 0 0 0 0 -2.8100 0.9700 0.0000 C 0 0 0 0 0 0 -1.8300 0.9700 0.0000 C 0 0 0 0 0 0 -1.3500 0.1200 0.0000 C 0 0 0 0 0 0 -1.8300 -0.7200 0.0000 C 0 0 0 0 0 0 -2.8100 -0.7200 0.0000 C 0 0 0 0 0 0 -0.6600 0.1200 0.0000 C 0 0 0 0 0 0 0.3500 0.1300 0.0000 C 0 0 0 0 0 0 1.3500 0.1200 0.0000 C 0 0 0 0 0 0 1.8300 0.9600 0.0000 C 0 0 0 0 0 0 2.8100 0.9600 0.0000 C 0 0 0 0 0 0 3.3000 0.1100 0.0000 N 0 0 0 0 0 0 2.8100 -0.7300 0.0000 C 0 0 0 0 0 0 1.8300 -0.7300 0.0000 C 0 0 0 0 0 0 0.3600 -1.3100 0.0000 N 0 0 0 0 0 0 1.2000 -1.8000 0.0000 C 0 0 0 0 0 0 -0.6600 1.3100 0.0000 N 0 0 0 0 0 0 0.1900 1.8000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 17 1 0 8 9 1 0 8 15 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 17 18 1 0 M END > (9228) S342408 > (9228) C14H18N4 > (9228) 242.323883056641 > (9228) > (9228) 116 > (9228) D > (9228) 5 > (9228) MyriaScreenII > (9228) http://myriascreen.com/ > (9228) n1ccc(cc1)C(C(c1ccncc1)NC)NC > (9228) methyl[2-(methylamino)-1,2-di(4-pyridyl)ethyl]amine > (9228) 4 > (9228) 4 > (9228) 3 > (9228) -2.98844170570374 > (9228) -0.407393991947174 > (9228) 0 > (9228) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -0.3500 0.7200 0.0000 C 0 0 0 0 0 0 -0.3500 1.8500 0.0000 O 0 0 0 0 0 0 0.4100 0.3000 0.0000 C 0 0 0 0 0 0 0.4100 -0.8100 0.0000 C 0 0 0 0 0 0 1.3600 -1.3500 0.0000 N 0 0 0 0 0 0 2.3300 -0.8100 0.0000 C 0 0 0 0 0 0 2.3300 0.3000 0.0000 N 0 0 0 0 0 0 1.3600 0.8400 0.0000 C 0 0 0 0 0 0 1.3600 1.4000 0.0000 N 0 0 0 0 0 0 3.1600 -1.2800 0.0000 O 0 0 0 0 0 0 -1.4900 0.7200 0.0000 O 0 0 0 0 0 0 -2.0400 1.6800 0.0000 C 0 0 0 0 0 0 -3.1600 1.6800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 11 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 2 0 8 9 1 0 11 12 1 0 12 13 1 0 M END > (9229) S343374 > (9229) C7H9N3O3 > (9229) 183.166885375977 > (9229) > (9229) 116 > (9229) E > (9229) 5 > (9229) MyriaScreenII > (9229) http://myriascreen.com/ > (9229) C(=O)(c1c[nH]c(nc1N)=O)OCC > (9229) ethyl 6-amino-2-oxo-3-hydropyrimidine-5-carboxylate > (9229) 6 > (9229) 4 > (9229) 3 > (9229) -2.56851935386658 > (9229) 0.116214364767075 > (9229) 3 > (9229) 3 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.6700 -1.2500 0.0000 O 0 0 0 0 0 0 -0.8900 -0.8000 0.0000 C 0 0 0 0 0 0 0.0100 -1.3300 0.0000 N 0 0 0 0 0 0 0.9200 -0.8000 0.0000 C 0 0 0 0 0 0 1.7500 -1.2800 0.0000 O 0 0 0 0 0 0 0.9200 0.2400 0.0000 C 0 0 0 0 0 0 -0.8900 0.2400 0.0000 C 0 0 0 0 0 0 0.0100 0.7600 0.0000 C 0 0 0 0 0 0 -0.2500 1.8000 0.0000 C 0 0 0 0 0 0 0.5500 1.2900 0.0000 C 0 0 0 0 0 0 -1.6300 0.6700 0.0000 C 0 0 0 0 0 0 -2.5300 0.1500 0.0000 N 0 0 0 0 0 0 1.6300 0.6500 0.0000 C 0 0 0 0 0 0 2.5300 0.1200 0.0000 N 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 6 13 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 1 0 11 12 3 0 13 14 3 0 M END > (9230) S34356 > (9230) C9H7N3O2 > (9230) 189.173599243164 > (9230) > (9230) 116 > (9230) F > (9230) 5 > (9230) MyriaScreenII > (9230) http://myriascreen.com/ > (9230) O=C1NC(=O)C2(C1(C2(C)C)C#N)C#N > (9230) 6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile > (9230) 5 > (9230) 4 > (9230) 0 > (9230) -2.25946855545044 > (9230) -1.28054463863373 > (9230) 2 > (9230) 1 $$$$ 12131116032D http://www.chemnavigator.com 35 41 0 0 1 0 0 0 0 0999 V2000 7.1300 -0.7300 0.0000 O 0 0 0 0 0 0 6.2100 -1.2700 0.0000 C 0 0 1 0 0 0 6.2000 -0.3200 0.0000 O 0 0 0 0 0 0 5.3800 0.1600 0.0000 C 0 0 0 0 0 0 4.5600 -0.3200 0.0000 C 0 0 0 0 0 0 4.5600 -1.2700 0.0000 C 0 0 1 0 0 0 4.0000 -0.9500 0.0000 H 0 0 0 0 0 0 5.3900 -1.7400 0.0000 C 0 0 0 0 0 0 6.4200 -3.5200 0.0000 C 0 0 0 0 0 0 6.3600 -4.5000 0.0000 C 0 0 0 0 0 0 7.1900 -4.9700 0.0000 C 0 0 0 0 0 0 8.0100 -4.5000 0.0000 C 0 0 0 0 0 0 8.8200 -4.9800 0.0000 C 0 0 0 0 0 0 9.6500 -4.5000 0.0000 C 0 0 0 0 0 0 9.6400 -3.5500 0.0000 C 0 0 0 0 0 0 8.8300 -3.0800 0.0000 C 0 0 0 0 0 0 8.0100 -3.5500 0.0000 C 0 0 0 0 0 0 7.1800 -3.0800 0.0000 C 0 0 0 0 0 0 7.1800 -1.8400 0.0000 C 0 0 0 0 0 0 7.9200 -1.4100 0.0000 O 0 0 0 0 0 0 8.0100 -2.6000 0.0000 C 0 0 0 0 0 0 10.4700 -4.9800 0.0000 C 0 0 0 0 0 0 10.4700 -5.9200 0.0000 C 0 0 0 0 0 0 9.6500 -6.4000 0.0000 C 0 0 0 0 0 0 8.8300 -5.9300 0.0000 C 0 0 0 0 0 0 10.4600 -7.0200 0.0000 O 0 0 0 0 0 0 11.4300 -4.9800 0.0000 C 0 0 0 0 0 0 10.9500 -4.1500 0.0000 C 0 0 0 0 0 0 8.0000 -5.4500 0.0000 C 0 0 0 0 0 0 5.5900 -4.0000 0.0000 C 0 0 0 0 0 0 3.7700 -1.7300 0.0000 C 0 0 0 0 0 0 4.5000 0.6700 0.0000 C 0 0 0 0 0 0 4.5000 1.2500 0.0000 C 0 0 0 0 0 0 3.8400 0.2900 0.0000 C 0 0 0 0 0 0 6.3100 0.6900 0.0000 C 0 0 0 0 0 0 2 1 1 6 1 35 1 0 2 3 1 0 2 8 1 0 2 19 1 0 3 4 1 0 4 5 1 0 4 32 1 0 4 35 1 0 6 5 1 0 6 7 1 6 6 8 1 0 6 31 1 0 8 9 1 0 9 10 1 0 9 18 1 0 9 30 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 1 0 12 29 1 0 13 14 1 0 13 25 1 0 13 29 1 0 14 15 1 0 14 22 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 22 23 1 0 22 27 1 0 22 28 1 0 23 24 1 0 23 26 1 0 24 25 1 0 32 33 1 0 32 34 1 0 M END > (9231) S344699 > (9231) C30H48O4 > (9231) 472.708709716797 > (9231) > (9231) 116 > (9231) G > (9231) 5 > (9231) MyriaScreenII > (9231) http://myriascreen.com/ > (9231) O1[C@]23OC(C[C@@H](C3C3(CCC45C6(C(CCC4C3(C2O)C)C(C(CC6)O)(C)C)C5)C)C)([C@@H](C)C)C1 > (9231) (3S,9S,21S,1R,2R,17R,18R,19R)-3,8,8,17,19-pentamethyl-21-(methylethyl)-23,24-d ioxaheptacyclo[19.2.1.0<1,18>.0<3,17>.0<4,14>.0<7,12>.0<12,14>]tetracosane-2,9 -diol > (9231) 4 > (9231) 3 > (9231) 0 > (9231) -6.94100093841553 > (9231) 9.09777355194092 > (9231) 4 > (9231) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -1.5900 -1.1800 0.0000 N 0 0 0 0 0 0 -2.4400 -0.6800 0.0000 C 0 0 0 0 0 0 -2.4400 0.2800 0.0000 C 0 0 0 0 0 0 -0.6600 0.2800 0.0000 C 0 0 0 0 0 0 -0.6600 -0.6600 0.0000 C 0 0 0 0 0 0 -0.1000 0.8500 0.0000 C 0 0 0 0 0 0 1.0500 0.8800 0.0000 N 0 0 0 0 0 0 2.1500 0.8500 0.0000 C 0 0 0 0 0 0 2.6500 0.0100 0.0000 C 0 0 0 0 0 0 3.6300 0.0100 0.0000 C 0 0 0 0 0 0 4.1200 0.8500 0.0000 C 0 0 0 0 0 0 3.6300 1.6800 0.0000 C 0 0 0 0 0 0 2.6500 1.6800 0.0000 C 0 0 0 0 0 0 -3.2800 0.7800 0.0000 C 0 0 0 0 0 0 -4.1200 0.2800 0.0000 C 0 0 0 0 0 0 -4.1200 -0.6800 0.0000 C 0 0 0 0 0 0 -3.2800 -1.1800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 17 1 0 3 4 1 0 3 14 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (9232) S344931 > (9232) C15H20N2 > (9232) 228.337280273438 > (9232) > (9232) 116 > (9232) H > (9232) 5 > (9232) MyriaScreenII > (9232) http://myriascreen.com/ > (9232) [nH]1cc(c2c1cccc2)CNC1CCCCC1 > (9232) cyclohexyl(indol-3-ylmethyl)amine > (9232) 2 > (9232) 4 > (9232) 3 > (9232) -4.28938484191895 > (9232) 4.17929172515869 > (9232) 0 > (9232) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -4.8300 -0.1400 0.0000 O 0 0 0 0 0 0 -4.3400 0.7000 0.0000 C 0 0 0 0 0 0 -3.3700 0.7000 0.0000 C 0 0 0 0 0 0 -2.9000 -0.1500 0.0000 N 0 0 0 0 0 0 -3.3700 -0.9800 0.0000 C 0 0 0 0 0 0 -4.3400 -0.9800 0.0000 C 0 0 0 0 0 0 -1.8700 -0.1500 0.0000 C 0 0 0 0 0 0 -1.0800 0.4900 0.0000 C 0 0 0 0 0 0 -0.1900 -0.2800 0.0000 C 0 0 0 0 0 0 0.5700 0.3100 0.0000 C 0 0 0 0 0 0 1.4700 -0.0500 0.0000 C 0 0 0 0 0 0 2.2400 0.5500 0.0000 C 0 0 0 0 0 0 3.1400 0.1800 0.0000 N 0 0 0 0 0 0 3.8300 0.9800 0.0000 C 0 0 0 0 0 0 4.8000 0.9800 0.0000 C 0 0 0 0 0 0 3.8600 -0.6300 0.0000 C 0 0 0 0 0 0 4.8300 -0.6300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 3 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 M END > (9233) S345970 > (9233) C14H26N2O > (9233) 238.373321533203 > (9233) > (9233) 116 > (9233) A > (9233) 6 > (9233) MyriaScreenII > (9233) http://myriascreen.com/ > (9233) O1CCN(CC1)CC#CCCCN(CC)CC > (9233) diethyl(6-morpholin-4-ylhex-4-ynyl)amine > (9233) 3 > (9233) 4 > (9233) 4 > (9233) -3.8294825553894 > (9233) 2.05788207054138 > (9233) 1 > (9233) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -2.9800 -0.2000 0.0000 N 0 0 0 0 0 0 -3.4600 0.6400 0.0000 C 0 0 0 0 0 0 -4.4300 0.6400 0.0000 C 0 0 0 0 0 0 -4.9200 -0.1900 0.0000 C 0 0 0 0 0 0 -4.4300 -1.0400 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0400 0.0000 C 0 0 0 0 0 0 -2.0400 -0.2000 0.0000 C 0 0 0 0 0 0 -1.2800 0.5100 0.0000 C 0 0 0 0 0 0 -0.1000 -0.2000 0.0000 C 0 0 0 0 0 0 0.6700 0.3900 0.0000 C 0 0 0 0 0 0 1.5700 0.0200 0.0000 C 0 0 0 0 0 0 2.3400 0.6200 0.0000 C 0 0 0 0 0 0 3.2400 0.2500 0.0000 N 0 0 0 0 0 0 3.8100 1.0400 0.0000 C 0 0 0 0 0 0 4.7800 1.0400 0.0000 C 0 0 0 0 0 0 3.9500 -0.4400 0.0000 C 0 0 0 0 0 0 4.9200 -0.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 7 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 3 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 16 17 1 0 M END > (9234) S345989 > (9234) C15H28N2 > (9234) 236.400802612305 > (9234) > (9234) 116 > (9234) B > (9234) 6 > (9234) MyriaScreenII > (9234) http://myriascreen.com/ > (9234) N1(CCCCC1)CC#CCCCN(CC)CC > (9234) diethyl(6-piperidylhex-4-ynyl)amine > (9234) 2 > (9234) 4 > (9234) 4 > (9234) -4.37182521820068 > (9234) 3.76793432235718 > (9234) 0 > (9234) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 1.0800 -1.1000 0.0000 N 0 0 0 0 0 0 2.1800 -0.9200 0.0000 C 0 0 0 0 0 0 2.6600 -0.0700 0.0000 C 0 0 0 0 0 0 2.1800 0.7500 0.0000 C 0 0 0 0 0 0 1.0500 1.0200 0.0000 N 0 0 0 0 0 0 0.1600 0.5100 0.0000 C 0 0 0 0 0 0 0.1600 -0.5500 0.0000 C 0 0 0 0 0 0 -0.7600 -1.1000 0.0000 C 0 0 0 0 0 0 -1.6700 -0.5500 0.0000 C 0 0 0 0 0 0 -1.6700 0.5100 0.0000 C 0 0 0 0 0 0 -0.7600 1.0500 0.0000 C 0 0 0 0 0 0 -2.6600 1.2000 0.0000 C 0 0 0 0 0 0 -2.5400 -1.1000 0.0000 C 0 0 0 0 0 0 2.5200 1.3600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 13 1 0 10 11 2 0 10 12 1 0 M END > (9235) S346276 > (9235) C11H14N2O > (9235) 190.245040893555 > (9235) > (9235) 116 > (9235) C > (9235) 6 > (9235) MyriaScreenII > (9235) http://myriascreen.com/ > (9235) N1CCC(Nc2c1cc(c(c2)C)C)=O > (9235) 7,8-dimethyl-3H,4H-benzo[b]1,4-diazepin-2-one > (9235) 3 > (9235) 4 > (9235) 0 > (9235) -3.39308404922485 > (9235) 2.24575972557068 > (9235) 1 > (9235) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 2.4500 2.2000 0.0000 C 0 0 0 0 0 0 2.4500 3.0400 0.0000 O 0 0 0 0 0 0 2.4500 1.4100 0.0000 C 0 0 0 0 0 0 1.5200 0.8800 0.0000 C 0 0 0 0 0 0 0.6800 1.3600 0.0000 C 0 0 0 0 0 0 -0.1500 0.8800 0.0000 C 0 0 0 0 0 0 -0.1500 -0.0900 0.0000 C 0 0 0 0 0 0 -0.9800 -0.5700 0.0000 C 0 0 0 0 0 0 -0.9800 -1.5300 0.0000 C 0 0 0 0 0 0 -0.1500 -2.0100 0.0000 C 0 0 0 0 0 0 0.6900 -1.5300 0.0000 C 0 0 0 0 0 0 0.6800 -0.5700 0.0000 C 0 0 0 0 0 0 1.5200 -0.0900 0.0000 C 0 0 0 0 0 0 3.5500 -0.0900 0.0000 C 0 0 0 0 0 0 3.5500 0.7800 0.0000 C 0 0 0 0 0 0 0.7300 -2.5400 0.0000 O 0 0 0 0 0 0 -1.8100 -2.0100 0.0000 C 0 0 0 0 0 0 -2.6600 -1.5200 0.0000 C 0 0 0 0 0 0 -2.6600 -0.5700 0.0000 C 0 0 0 0 0 0 -1.8100 -0.0900 0.0000 C 0 0 0 0 0 0 -3.5400 -0.9900 0.0000 O 0 0 0 0 0 0 -0.9800 0.2800 0.0000 C 0 0 0 0 0 0 1.5200 1.7200 0.0000 C 0 0 0 0 0 0 3.5400 2.2000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 24 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 13 1 0 4 23 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 20 1 0 8 22 1 0 9 10 1 0 9 17 1 0 10 11 1 0 10 16 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 M END > (9236) S346381 > (9236) C21H34O3 > (9236) 334.499145507813 > (9236) > (9236) 116 > (9236) D > (9236) 6 > (9236) MyriaScreenII > (9236) http://myriascreen.com/ > (9236) C(=O)(C1C2(CCC3C4(C(C(CC3C2CC1)O)CC(CC4)O)C)C)C > (9236) (8S,5R)-14-acetyl-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>] heptadecane > (9236) 3 > (9236) 4 > (9236) 1 > (9236) -5.03443050384521 > (9236) 5.06797361373901 > (9236) 3 > (9236) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -1.3300 -1.1400 0.0000 O 0 0 0 0 0 0 -2.2900 -0.8300 0.0000 C 0 0 0 0 0 0 -2.8700 -1.6400 0.0000 C 0 0 0 0 0 0 -2.2900 -2.4500 0.0000 C 0 0 0 0 0 0 -1.3300 -2.1500 0.0000 C 0 0 0 0 0 0 -0.0600 -2.5000 0.0000 C 0 0 0 0 0 0 1.2000 -2.2100 0.0000 C 0 0 0 0 0 0 1.2000 -1.2000 0.0000 O 0 0 0 0 0 0 2.1600 -0.9000 0.0000 C 0 0 0 0 0 0 2.7400 -1.7100 0.0000 C 0 0 0 0 0 0 2.1600 -2.5100 0.0000 C 0 0 0 0 0 0 2.5400 -0.2300 0.0000 C 0 0 0 0 0 0 2.1200 0.4900 0.0000 C 0 0 0 0 0 0 1.1600 0.8000 0.0000 O 0 0 0 0 0 0 1.1600 1.8100 0.0000 C 0 0 0 0 0 0 0.0500 2.4400 0.0000 C 0 0 0 0 0 0 -1.1300 1.8100 0.0000 C 0 0 0 0 0 0 -1.2500 0.7200 0.0000 O 0 0 0 0 0 0 -2.3500 0.7200 0.0000 C 0 0 0 0 0 0 -2.8600 1.5900 0.0000 C 0 0 0 0 0 0 -2.0900 2.3600 0.0000 C 0 0 0 0 0 0 -2.7700 0.0000 0.0000 C 0 0 0 0 0 0 -3.0500 1.0200 0.0000 C 0 0 0 0 0 0 -3.0000 -0.9700 0.0000 C 0 0 0 0 0 0 0.8000 3.2000 0.0000 C 0 0 0 0 0 0 -0.1400 3.1400 0.0000 C 0 0 0 0 0 0 2.1200 2.1100 0.0000 C 0 0 0 0 0 0 2.7100 1.3000 0.0000 C 0 0 0 0 0 0 3.0200 -0.7000 0.0000 C 0 0 0 0 0 0 3.0500 0.2800 0.0000 C 0 0 0 0 0 0 0.6400 -3.2000 0.0000 C 0 0 0 0 0 0 -0.2300 -3.2000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 22 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 31 1 0 6 32 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 12 29 1 0 12 30 1 0 13 14 1 0 13 28 2 0 14 15 1 0 15 16 1 0 15 27 2 0 16 17 1 0 16 25 1 0 16 26 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 22 23 1 0 22 24 1 0 27 28 1 0 M END > (9237) S34690 > (9237) C28H32O4 > (9237) 432.559692382813 > (9237) > (9237) 116 > (9237) E > (9237) 6 > (9237) MyriaScreenII > (9237) http://myriascreen.com/ > (9237) o1c2ccc1C(c1oc(cc1)C(c1oc(C(c3oc(cc3)C2(C)C)(C)C)cc1)(C)C)(C)C > (9237) 2,2,7,7,12,12,17,17-octamethyl-21,22,23,24-tetraoxapentacyclo[16.2.1.1<3,6>.1< 8,11>.1<13,16>]tetracosa-1(20),3,5,8,10,13,15,18-octaene > (9237) 4 > (9237) 3 > (9237) 0 > (9237) -7.29377269744873 > (9237) 10.6839580535889 > (9237) 4 > (9237) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.8100 -0.2000 0.0000 N 0 0 0 0 0 0 -0.8900 -0.7200 0.0000 C 0 0 0 0 0 0 0.0500 -0.2000 0.0000 C 0 0 0 0 0 0 0.9900 -0.7200 0.0000 N 0 0 0 0 0 0 1.9200 -0.2000 0.0000 C 0 0 0 0 0 0 1.9200 0.8600 0.0000 C 0 0 0 0 0 0 0.9900 1.3800 0.0000 N 0 0 0 0 0 0 0.0500 0.8600 0.0000 C 0 0 0 0 0 0 -0.8900 1.3800 0.0000 N 0 0 0 0 0 0 -1.8100 0.8600 0.0000 C 0 0 0 0 0 0 -2.6400 1.3200 0.0000 S 0 0 0 0 0 0 2.6400 1.2800 0.0000 C 0 0 0 0 0 0 2.6400 -0.6200 0.0000 C 0 0 0 0 0 0 -0.8900 -1.3800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 10 1 0 2 3 1 0 2 14 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 13 1 0 6 7 2 0 6 12 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 M END > (9238) S347035 > (9238) C8H8N4OS > (9238) 208.243881225586 > (9238) > (9238) 116 > (9238) F > (9238) 6 > (9238) MyriaScreenII > (9238) http://myriascreen.com/ > (9238) n1c(c2nc(c(nc2nc1S)C)C)O > (9238) 6,7-dimethyl-2-sulfanylpteridin-4-ol > (9238) 5 > (9238) 4 > (9238) 2 > (9238) -2.5116651058197 > (9238) -0.915266931056976 > (9238) 1 > (9238) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -2.5100 0.0100 0.0000 N 0 0 0 0 0 0 -2.9100 -0.6900 0.0000 C 0 0 0 0 0 0 -3.8400 -0.6900 0.0000 C 0 0 0 0 0 0 -3.8400 0.6900 0.0000 C 0 0 0 0 0 0 -2.9000 0.6900 0.0000 C 0 0 0 0 0 0 -2.6100 1.2000 0.0000 C 0 0 0 0 0 0 -2.6100 -1.2200 0.0000 C 0 0 0 0 0 0 -1.5700 0.0100 0.0000 C 0 0 0 0 0 0 -1.1000 0.8200 0.0000 C 0 0 0 0 0 0 -0.1600 0.8200 0.0000 C 0 0 0 0 0 0 0.3100 1.6400 0.0000 C 0 0 0 0 0 0 1.2600 1.6400 0.0000 C 0 0 0 0 0 0 2.4800 -0.0400 0.0000 N 0 0 0 0 0 0 2.8800 0.6600 0.0000 C 0 0 0 0 0 0 3.8400 0.6600 0.0000 C 0 0 0 0 0 0 3.8400 -0.7100 0.0000 C 0 0 0 0 0 0 2.8700 -0.7100 0.0000 C 0 0 0 0 0 0 2.3100 -1.6700 0.0000 C 0 0 0 0 0 0 2.2800 1.6700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (9239) S34712 > (9239) C17H26N2 > (9239) 258.406921386719 > (9239) > (9239) 116 > (9239) G > (9239) 6 > (9239) MyriaScreenII > (9239) http://myriascreen.com/ > (9239) n1(c(ccc1C)C)CCCCCn1c(ccc1C)C > (9239) 1-[5-(2,5-dimethylpyrrolyl)pentyl]-2,5-dimethylpyrrole > (9239) 2 > (9239) 3 > (9239) 4 > (9239) -5.50010871887207 > (9239) 7.11309576034546 > (9239) 0 > (9239) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -0.4700 1.3300 0.0000 O 0 0 0 0 0 0 0.0100 0.5900 0.0000 C 0 0 0 0 0 0 1.7300 0.5900 0.0000 N 0 0 0 0 0 0 1.7300 -0.2700 0.0000 C 0 0 0 0 0 0 0.8700 -0.7700 0.0000 S 0 0 0 0 0 0 0.0100 -0.2700 0.0000 C 0 0 0 0 0 0 -0.7300 -0.8000 0.0000 C 0 0 0 0 0 0 -1.7000 -0.7800 0.0000 O 0 0 0 0 0 0 -2.5100 -1.3600 0.0000 C 0 0 0 0 0 0 -3.5000 -1.3600 0.0000 C 0 0 0 0 0 0 2.3600 -0.6300 0.0000 S 0 0 0 0 0 0 2.5100 1.3600 0.0000 C 0 0 0 0 0 0 3.5000 1.3600 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 6 1 0 3 4 1 0 3 12 1 0 4 5 1 0 4 11 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 12 13 1 0 M END > (9240) S347973 > (9240) C8H11NO2S2 > (9240) 217.312881469727 > (9240) > (9240) 116 > (9240) H > (9240) 6 > (9240) MyriaScreenII > (9240) http://myriascreen.com/ > (9240) O=C1N(C(S\C1=C\OCC)=S)CC > (9240) 5-(ethoxymethylene)-3-ethyl-2-thioxo-1,3-thiazolidin-4-one > (9240) 3 > (9240) 4 > (9240) 3 > (9240) -3.12588977813721 > (9240) 0.667919218540192 > (9240) 2 > (9240) 0 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 0.5400 0.0100 0.0000 C 0 0 0 0 0 0 -0.3300 -0.5200 0.0000 C 0 0 0 0 0 0 -1.1800 0.0100 0.0000 C 0 0 0 0 0 0 -1.1800 1.0100 0.0000 C 0 0 0 0 0 0 -0.3300 1.5100 0.0000 C 0 0 0 0 0 0 0.5400 1.0100 0.0000 C 0 0 0 0 0 0 1.4700 1.3100 0.0000 N 0 0 0 0 0 0 2.0600 0.5200 0.0000 S 0 0 0 0 0 0 1.4700 -0.3100 0.0000 N 0 0 0 0 0 0 -2.0600 -0.5200 0.0000 O 0 0 0 0 0 0 -0.3300 -1.5100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 2 0 2 3 2 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 M END > (9241) ST093388 > (9241) C6H5N3OS > (9241) 167.191314697266 > (9241) > (9241) 116 > (9241) A > (9241) 7 > (9241) MyriaScreenII > (9241) http://myriascreen.com/ > (9241) c12c(c(O)ccc1nsn2)N > (9241) 4-aminobenzo[c]1,2,5-thiadiazol-5-ol > (9241) 4 > (9241) 4 > (9241) 1 > (9241) -2.65232181549072 > (9241) 0.76622998714447 > (9241) 1 > (9241) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.3400 0.0500 0.0000 N 0 0 0 0 0 0 -1.2200 0.5600 0.0000 C 0 0 0 0 0 0 -2.0900 0.0500 0.0000 C 0 0 0 0 0 0 -2.9500 0.5600 0.0000 C 0 0 0 0 0 0 -2.9500 1.5500 0.0000 C 0 0 0 0 0 0 -2.0900 2.0600 0.0000 C 0 0 0 0 0 0 -1.2200 1.5600 0.0000 C 0 0 0 0 0 0 -3.8100 0.0500 0.0000 Cl 0 0 0 0 0 0 0.5600 0.4600 0.0000 C 0 0 0 0 0 0 1.2300 -0.2800 0.0000 C 0 0 0 0 0 0 0.7400 -1.1500 0.0000 C 0 0 0 0 0 0 -0.2400 -0.9400 0.0000 N 0 0 0 0 0 0 1.1500 -2.0600 0.0000 C 0 0 0 0 0 0 2.2300 -0.1700 0.0000 C 0 0 0 0 0 0 2.8200 -0.9800 0.0000 C 0 0 0 0 0 0 2.4200 -1.8900 0.0000 O 0 0 0 0 0 0 3.8100 -0.8700 0.0000 O 0 0 0 0 0 0 0.7700 1.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 12 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 9 10 2 0 9 18 1 0 10 11 1 0 10 14 1 0 11 12 2 0 11 13 1 0 14 15 1 0 15 16 1 0 15 17 2 0 M END > (9242) ST093389 > (9242) C12H11ClN2O3 > (9242) 266.683715820313 > (9242) > (9242) 116 > (9242) B > (9242) 7 > (9242) MyriaScreenII > (9242) http://myriascreen.com/ > (9242) n1(c2cc(ccc2)Cl)c(c(CC(O)=O)c(n1)C)O > (9242) 2-[1-(3-chlorophenyl)-5-hydroxy-3-methylpyrazol-4-yl]acetic acid > (9242) 5 > (9242) 4 > (9242) 4 > (9242) -3.68243741989136 > (9242) 2.78019165992737 > (9242) 3 > (9242) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -0.3300 1.2500 0.0000 C 0 0 0 0 0 0 0.5500 1.7500 0.0000 C 0 0 0 0 0 0 1.3900 1.2500 0.0000 C 0 0 0 0 0 0 1.3900 0.2500 0.0000 C 0 0 0 0 0 0 0.5500 -0.2500 0.0000 C 0 0 0 0 0 0 -0.3300 0.2500 0.0000 C 0 0 0 0 0 0 -1.2000 -0.2700 0.0000 C 0 0 0 0 0 0 -1.2000 -1.2600 0.0000 C 0 0 0 0 0 0 -0.3300 -1.7500 0.0000 C 0 0 0 0 0 0 0.5500 -1.2600 0.0000 C 0 0 0 0 0 0 -0.3300 -2.7400 0.0000 O 0 0 0 0 0 0 0.5500 -3.2300 0.0000 C 0 0 0 0 0 0 -2.0600 -1.7800 0.0000 O 0 0 0 0 0 0 -2.9600 -1.2800 0.0000 C 0 0 0 0 0 0 2.2600 1.7500 0.0000 N 0 0 0 0 0 0 2.2600 2.7600 0.0000 C 0 0 0 0 0 0 1.3900 3.2300 0.0000 C 0 0 0 0 0 0 0.5500 2.7500 0.0000 C 0 0 0 0 0 0 -0.3300 3.2300 0.0000 C 0 0 0 0 0 0 -1.2000 2.7500 0.0000 C 0 0 0 0 0 0 -1.2000 1.7500 0.0000 C 0 0 0 0 0 0 -2.0900 1.2800 0.0000 O 0 0 0 0 0 0 -2.1600 0.2700 0.0000 C 0 0 0 0 0 0 -2.0900 3.2100 0.0000 O 0 0 0 0 0 0 -2.9600 2.6900 0.0000 C 0 0 0 0 0 0 2.9600 2.4500 0.0000 C 0 0 0 0 0 0 2.4700 0.7800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 2 0 2 3 1 0 2 18 2 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 13 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 15 16 1 0 15 26 1 0 15 27 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 24 1 0 21 22 1 0 22 23 1 0 24 25 1 0 M CHG 1 15 1 M END > (9243) ST093395 > (9243) C22H28NO4 > (9243) 370.468658447266 > (9243) I- > (9243) 116 > (9243) C > (9243) 7 > (9243) MyriaScreenII > (9243) http://myriascreen.com/ > (9243) c12c3C(Cc4c1cc(OC)c(c4)OC)[N+](CCc3cc(c2OC)OC)(C)C > (9243) > (9243) 5 > (9243) 4 > (9243) 4 > (9243) -3.27661371231079 > (9243) 1.75733137130737 > (9243) 4 > (9243) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -1.3000 2.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.7500 0.0000 N 0 0 0 0 0 0 0.4500 1.2500 0.0000 C 0 0 0 0 0 0 0.4500 2.2500 0.0000 C 0 0 0 0 0 0 -0.4300 2.7600 0.0000 O 0 0 0 0 0 0 1.3000 2.7500 0.0000 O 0 0 0 0 0 0 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.7500 0.0000 C 0 0 0 0 0 0 2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -2.2500 0.0000 C 0 0 0 0 0 0 3.0300 -3.2400 0.0000 C 0 0 0 0 0 0 3.8900 -3.7500 0.0000 C 0 0 0 0 0 0 4.7600 -3.2500 0.0000 C 0 0 0 0 0 0 4.7600 -2.2500 0.0000 C 0 0 0 0 0 0 3.8900 -1.7500 0.0000 C 0 0 0 0 0 0 0.4400 -0.7500 0.0000 O 0 0 0 0 0 0 -2.1700 0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 2.2500 0.0000 C 0 0 0 0 0 0 -2.1700 2.7600 0.0000 C 0 0 0 0 0 0 -3.9000 2.7500 0.0000 N 0 0 0 0 0 0 -4.7600 2.2500 0.0000 O 0 0 0 0 0 0 -3.9000 3.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 1 0 9 18 2 0 10 11 2 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 23 25 1 0 M CHG 2 23 1 25 -1 M END > (9244) ST093402 > (9244) C18H12N2O5 > (9244) 336.303771972656 > (9244) > (9244) 116 > (9244) D > (9244) 7 > (9244) MyriaScreenII > (9244) http://myriascreen.com/ > (9244) c12c([nH]\c(=C/C(/C=C\c3ccccc3)=O)c(o2)=O)ccc(c1)[N+](=O)[O-] > (9244) 3-((3E)-2-oxo-4-phenylbut-3-enylidene)-7-nitro-4H-benzo[e]1,4-oxazin-2-one > (9244) 7 > (9244) 4 > (9244) 2 > (9244) -4.2659215927124 > (9244) 3.02300763130188 > (9244) 5 > (9244) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 0.0700 -0.5600 0.0000 C 0 0 0 0 0 0 0.9400 -0.0600 0.0000 C 0 0 0 0 0 0 1.0500 0.9400 0.0000 C 0 0 0 0 0 0 2.0200 1.1500 0.0000 C 0 0 0 0 0 0 2.5200 0.2800 0.0000 N 0 0 0 0 0 0 1.8600 -0.4600 0.0000 N 0 0 0 0 0 0 2.4300 2.0600 0.0000 C 0 0 0 0 0 0 0.0700 -1.5600 0.0000 C 0 0 0 0 0 0 -0.7900 -2.0600 0.0000 C 0 0 0 0 0 0 -1.6600 -1.5600 0.0000 C 0 0 0 0 0 0 -1.6600 -0.5600 0.0000 C 0 0 0 0 0 0 -0.7900 -0.0600 0.0000 C 0 0 0 0 0 0 -2.5200 -0.0600 0.0000 C 0 0 0 0 0 0 0.9400 -2.0600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 12 2 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 8 9 2 0 8 14 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 M END > (9245) ST093403 > (9245) C11H13N3 > (9245) 187.244445800781 > (9245) > (9245) 116 > (9245) E > (9245) 7 > (9245) MyriaScreenII > (9245) http://myriascreen.com/ > (9245) c1(c2cc(C)n[nH]2)c(ccc(c1)C)N > (9245) 4-methyl-2-(3-methylpyrazol-5-yl)phenylamine > (9245) 3 > (9245) 4 > (9245) 1 > (9245) -3.47463154792786 > (9245) 2.50192356109619 > (9245) 0 > (9245) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 1.7400 2.0100 0.0000 N 0 0 0 0 0 0 1.7400 1.0100 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 1.7400 -1.0100 0.0000 N 0 0 0 0 0 0 2.6100 -0.5000 0.0000 C 0 0 0 0 0 0 2.6100 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0100 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0100 0.0000 C 0 0 0 0 0 0 -1.7400 -1.0100 0.0000 C 0 0 0 0 0 0 -2.6100 -0.5000 0.0000 F 0 0 0 0 0 0 -1.7400 -2.0100 0.0000 F 0 0 0 0 0 0 -2.5300 -1.4800 0.0000 F 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 2 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 14 1 0 12 15 1 0 M END > (9246) ST093418 > (9246) C10H7F3N2 > (9246) 212.174270629883 > (9246) > (9246) 116 > (9246) F > (9246) 7 > (9246) MyriaScreenII > (9246) http://myriascreen.com/ > (9246) Nc1c2c(ncc1)cc(cc2)C(F)(F)F > (9246) 7-(trifluoromethyl)-4-quinolylamine > (9246) 2 > (9246) 4 > (9246) 0 > (9246) -3.37350249290466 > (9246) 2.16941118240356 > (9246) 0 > (9246) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 0.8600 -1.2500 0.0000 O 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 2.5900 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -2.2500 0.0000 O 0 0 0 0 0 0 3.4600 -0.7500 0.0000 O 0 0 0 0 0 0 -2.6000 0.7500 0.0000 N 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 2.2500 0.0000 O 0 0 0 0 0 0 -3.4600 2.2500 0.0000 C 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 12 13 1 0 12 16 1 0 13 14 2 0 13 15 1 0 M END > (9247) ST093420 > (9247) C11H13NO4 > (9247) 223.228561401367 > (9247) > (9247) 116 > (9247) G > (9247) 7 > (9247) MyriaScreenII > (9247) http://myriascreen.com/ > (9247) c1(ccc(OCC(O)=O)cc1)N(C(=O)C)C > (9247) 2-[4-(N-methylacetylamino)phenoxy]acetic acid > (9247) 5 > (9247) 4 > (9247) 3 > (9247) -3.07661104202271 > (9247) 0.915759980678558 > (9247) 4 > (9247) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.7000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8400 -1.7500 0.0000 C 0 0 0 0 0 0 0.0300 -1.2500 0.0000 C 0 0 0 0 0 0 0.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8400 0.2500 0.0000 C 0 0 0 0 0 0 0.8900 0.2600 0.0000 N 0 0 0 0 0 0 0.8900 1.2600 0.0000 C 0 0 0 0 0 0 0.0200 1.7500 0.0000 O 0 0 0 0 0 0 1.8400 1.5700 0.0000 C 0 0 0 0 0 0 2.4300 0.7600 0.0000 N 0 0 0 0 0 0 1.8400 -0.0500 0.0000 C 0 0 0 0 0 0 2.1500 -1.0000 0.0000 O 0 0 0 0 0 0 3.4300 0.7600 0.0000 C 0 0 0 0 0 0 -2.5700 0.2500 0.0000 N 0 0 0 0 0 0 -3.4300 -0.2500 0.0000 O 0 0 0 0 0 0 -2.5700 1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 12 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 15 17 1 0 M CHG 2 15 1 17 -1 M END > (9248) ST093423 > (9248) C10H9N3O4 > (9248) 235.199279785156 > (9248) > (9248) 116 > (9248) H > (9248) 7 > (9248) MyriaScreenII > (9248) http://myriascreen.com/ > (9248) c1([N+]([O-])=O)cc(ccc1)N1C(=O)CN(C1=O)C > (9248) 1-methyl-3-(3-nitrophenyl)-1,3-diazolidine-2,4-dione > (9248) 7 > (9248) 4 > (9248) 0 > (9248) -2.94279289245605 > (9248) -8.40014293789864E-02 > (9248) 4 > (9248) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -3.8800 1.3500 0.0000 C 0 0 0 0 0 0 -3.8800 0.3500 0.0000 C 0 0 0 0 0 0 -3.0200 -0.1500 0.0000 C 0 0 0 0 0 0 -2.1500 0.3500 0.0000 C 0 0 0 0 0 0 -2.1500 1.3500 0.0000 C 0 0 0 0 0 0 -3.0200 1.8500 0.0000 C 0 0 0 0 0 0 -1.2000 1.6600 0.0000 C 0 0 0 0 0 0 -0.6100 0.8500 0.0000 N 0 0 0 0 0 0 -1.2000 0.0400 0.0000 C 0 0 0 0 0 0 -0.8900 -0.9200 0.0000 O 0 0 0 0 0 0 0.3900 0.8500 0.0000 C 0 0 0 0 0 0 0.8900 -0.0200 0.0000 C 0 0 0 0 0 0 0.3800 -0.8800 0.0000 C 0 0 0 0 0 0 0.8800 -1.7500 0.0000 C 0 0 0 0 0 0 1.8800 -1.7500 0.0000 N 0 0 0 0 0 0 2.3800 -0.8800 0.0000 C 0 0 0 0 0 0 1.8900 -0.0100 0.0000 C 0 0 0 0 0 0 2.3900 0.8500 0.0000 C 0 0 0 0 0 0 3.3800 0.8500 0.0000 C 0 0 0 0 0 0 3.8800 -0.0200 0.0000 C 0 0 0 0 0 0 3.3800 -0.8800 0.0000 C 0 0 0 0 0 0 0.3800 -2.6100 0.0000 O 0 0 0 0 0 0 -0.8900 2.6100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 23 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (9249) ST093424 > (9249) C18H16N2O3 > (9249) 308.336730957031 > (9249) > (9249) 116 > (9249) A > (9249) 8 > (9249) MyriaScreenII > (9249) http://myriascreen.com/ > (9249) C1=CCC2C(=O)N(Cc3cc([nH]c4c3cccc4)=O)C(C2C1)=O > (9249) 2-[(2-oxo-4-hydroquinolyl)methyl]-4,7,3a,7a-tetrahydroisoindole-1,3-dione > (9249) 5 > (9249) 4 > (9249) 1 > (9249) -4.36492490768433 > (9249) 3.47577810287476 > (9249) 3 > (9249) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -0.8600 0.5000 0.0000 C 0 0 0 0 0 0 -0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 0.0100 -1.0000 0.0000 C 0 0 0 0 0 0 0.8800 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5100 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.0000 0.0000 N 0 0 0 0 0 0 -0.8700 2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 2.0000 0.0000 O 0 0 0 0 0 0 -0.8700 3.5000 0.0000 N 0 0 0 0 0 0 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0.0000 4.9900 0.0000 C 0 0 0 0 0 0 -0.8700 5.5000 0.0000 O 0 0 0 0 0 0 -1.7300 5.0000 0.0000 C 0 0 0 0 0 0 -1.7300 3.9900 0.0000 C 0 0 0 0 0 0 -2.6000 5.5000 0.0000 C 0 0 0 0 0 0 0.8700 5.4900 0.0000 C 0 0 0 0 0 0 0.0100 -2.0000 0.0000 N 0 0 0 0 0 0 0.8800 -2.5000 0.0000 C 0 0 0 0 0 0 1.7400 -2.0000 0.0000 O 0 0 0 0 0 0 0.8800 -3.5000 0.0000 N 0 0 0 0 0 0 0.0100 -3.9900 0.0000 C 0 0 0 0 0 0 0.0000 -4.9900 0.0000 C 0 0 0 0 0 0 0.8700 -5.4900 0.0000 O 0 0 0 0 0 0 1.7300 -4.9900 0.0000 C 0 0 0 0 0 0 1.7400 -3.9900 0.0000 C 0 0 0 0 0 0 2.6000 -5.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -5.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 18 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 14 16 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 21 26 1 0 22 23 1 0 23 24 1 0 23 28 1 0 24 25 1 0 25 26 1 0 25 27 1 0 M END > (9250) ST093425 > (9250) C20H30N4O4 > (9250) 390.482757568359 > (9250) > (9250) 116 > (9250) B > (9250) 8 > (9250) MyriaScreenII > (9250) http://myriascreen.com/ > (9250) c1c(NC(=O)N2CC(OC(C2)C)C)ccc(c1)NC(N1CC(OC(C1)C)C)=O > (9250) (2,6-dimethylmorpholin-4-yl)-N-{4-[(2,6-dimethylmorpholin-4-yl)carbonylamino]p henyl}carboxamide > (9250) 8 > (9250) 4 > (9250) 0 > (9250) -4.83156204223633 > (9250) 3.73157358169556 > (9250) 4 > (9250) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.2700 1.0000 0.0000 C 0 0 0 0 0 0 -1.2700 0.0000 0.0000 C 0 0 0 0 0 0 -0.4000 -0.5000 0.0000 C 0 0 0 0 0 0 0.4700 0.0000 0.0000 C 0 0 0 0 0 0 0.4600 1.0100 0.0000 C 0 0 0 0 0 0 -0.4100 1.5000 0.0000 C 0 0 0 0 0 0 1.4100 1.3200 0.0000 O 0 0 0 0 0 0 2.0000 0.5100 0.0000 C 0 0 0 0 0 0 1.4200 -0.3000 0.0000 N 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 3.0000 0.5200 0.0000 O 0 0 0 0 0 0 -2.1400 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0000 0.0000 0.0000 O 0 0 0 0 0 0 -3.0000 1.0000 0.0000 C 0 0 0 0 0 0 -2.1400 -1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 11 2 0 9 10 1 0 12 13 1 0 12 15 2 0 13 14 1 0 M END > (9251) ST093436 > (9251) C10H9NO4 > (9251) 207.185806274414 > (9251) > (9251) 116 > (9251) C > (9251) 8 > (9251) MyriaScreenII > (9251) http://myriascreen.com/ > (9251) c1cc2oc(n(c2cc1C(OC)=O)C)=O > (9251) methyl 3-methyl-2-oxo-3-hydrobenzoxazole-5-carboxylate > (9251) 5 > (9251) 4 > (9251) 2 > (9251) -3.39708280563354 > (9251) 1.90147066116333 > (9251) 4 > (9251) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -4.3900 -0.3500 0.0000 C 0 0 0 0 0 0 -4.4000 -1.3300 0.0000 C 0 0 0 0 0 0 -3.5500 -1.8200 0.0000 C 0 0 0 0 0 0 -2.7000 -1.3300 0.0000 C 0 0 0 0 0 0 -2.7100 -0.3500 0.0000 C 0 0 0 0 0 0 -3.5500 0.1300 0.0000 C 0 0 0 0 0 0 -3.5600 1.1100 0.0000 C 0 0 0 0 0 0 -2.7100 1.6000 0.0000 C 0 0 0 0 0 0 -4.4000 1.5900 0.0000 C 0 0 0 0 0 0 -1.8700 0.1400 0.0000 O 0 0 0 0 0 0 -1.8700 1.1200 0.0000 C 0 0 0 0 0 0 -1.0300 1.6100 0.0000 C 0 0 0 0 0 0 -0.1300 1.2200 0.0000 N 0 0 0 0 0 0 0.5200 1.9500 0.0000 C 0 0 0 0 0 0 0.0200 2.8000 0.0000 N 0 0 0 0 0 0 -0.9300 2.5900 0.0000 N 0 0 0 0 0 0 1.4900 1.8600 0.0000 S 0 0 0 0 0 0 1.9000 0.9700 0.0000 C 0 0 0 0 0 0 2.8700 0.8800 0.0000 C 0 0 0 0 0 0 3.3600 0.0400 0.0000 N 0 0 0 0 0 0 4.3100 0.2500 0.0000 O 0 0 0 0 0 0 4.4000 1.2300 0.0000 C 0 0 0 0 0 0 3.5100 1.6100 0.0000 C 0 0 0 0 0 0 0.0800 0.2700 0.0000 C 0 0 0 0 0 0 -0.6400 -0.3900 0.0000 C 0 0 0 0 0 0 1.0100 -0.0200 0.0000 C 0 0 0 0 0 0 -3.5500 -2.8000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 27 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 1 0 7 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 13 24 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 23 1 0 20 21 1 0 21 22 1 0 22 23 2 0 24 25 1 0 24 26 1 0 25 26 1 0 M END > (9252) ST093439 > (9252) C20H24N4O2S > (9252) 384.502319335938 > (9252) > (9252) 116 > (9252) D > (9252) 8 > (9252) MyriaScreenII > (9252) http://myriascreen.com/ > (9252) c1cc(C)cc(c1C(C)C)OCc1n(c(nn1)SCc1nocc1)C1CC1 > (9252) 2-{[4-cyclopropyl-5-(isoxazol-3-ylmethylthio)(1,2,4-triazol-3-yl)]methoxy}-4-m ethyl-1-(methylethyl)benzene > (9252) 6 > (9252) 4 > (9252) 8 > (9252) -5.47579050064087 > (9252) 5.65295314788818 > (9252) 2 > (9252) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.0300 -1.5000 0.0000 C 0 0 0 0 0 0 0.8400 -1.0000 0.0000 C 0 0 0 0 0 0 0.8300 0.0000 0.0000 C 0 0 0 0 0 0 -0.0300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8900 0.0000 0.0000 C 0 0 0 0 0 0 -0.8900 -1.0000 0.0000 C 0 0 0 0 0 0 -1.8500 -1.3100 0.0000 O 0 0 0 0 0 0 -2.4400 -0.5000 0.0000 C 0 0 0 0 0 0 -1.8500 0.3100 0.0000 N 0 0 0 0 0 0 -2.1500 1.2600 0.0000 C 0 0 0 0 0 0 -3.4400 -0.5000 0.0000 O 0 0 0 0 0 0 1.7000 0.5000 0.0000 C 0 0 0 0 0 0 2.5600 0.0100 0.0000 O 0 0 0 0 0 0 2.5700 -0.9900 0.0000 C 0 0 0 0 0 0 3.4400 -1.4900 0.0000 C 0 0 0 0 0 0 1.6900 1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 12 1 0 4 5 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 11 2 0 9 10 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 1 0 M END > (9253) ST093440 > (9253) C11H11NO4 > (9253) 221.212677001953 > (9253) > (9253) 116 > (9253) E > (9253) 8 > (9253) MyriaScreenII > (9253) http://myriascreen.com/ > (9253) c1cc(C(OCC)=O)cc2n(c(oc12)=O)C > (9253) ethyl 3-methyl-2-oxo-3-hydrobenzoxazole-5-carboxylate > (9253) 5 > (9253) 4 > (9253) 3 > (9253) -3.62814211845398 > (9253) 2.39860439300537 > (9253) 4 > (9253) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -3.0300 -0.2600 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2600 0.0000 C 0 0 0 0 0 0 -2.1600 -1.7600 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2600 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2600 0.0000 C 0 0 0 0 0 0 -2.1600 0.2500 0.0000 C 0 0 0 0 0 0 -0.4400 0.2400 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2600 0.0000 C 0 0 0 0 0 0 -0.4400 -1.7600 0.0000 C 0 0 0 0 0 0 -0.4400 1.2400 0.0000 O 0 0 0 0 0 0 0.4200 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 O 0 0 0 0 0 0 2.1600 1.7600 0.0000 N 0 0 0 0 0 0 3.0300 1.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 M END > (9254) ST093442 > (9254) C13H17NO2 > (9254) 219.28352355957 > (9254) > (9254) 116 > (9254) F > (9254) 8 > (9254) MyriaScreenII > (9254) http://myriascreen.com/ > (9254) C1CCc2c(C1)c(ccc2)OCC(=O)NC > (9254) N-methyl-2-(5,6,7,8-tetrahydronaphthyloxy)acetamide > (9254) 3 > (9254) 4 > (9254) 3 > (9254) -3.83458924293518 > (9254) 2.9259021282196 > (9254) 2 > (9254) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -3.3900 2.2900 0.0000 C 0 0 0 0 0 0 -3.3900 1.2900 0.0000 C 0 0 0 0 0 0 -2.5300 0.7900 0.0000 C 0 0 0 0 0 0 -1.6600 1.2900 0.0000 C 0 0 0 0 0 0 -1.6600 2.2900 0.0000 C 0 0 0 0 0 0 -2.5300 2.7900 0.0000 C 0 0 0 0 0 0 -0.8000 2.8000 0.0000 N 0 0 0 0 0 0 0.0700 2.3000 0.0000 C 0 0 0 0 0 0 0.0700 1.3000 0.0000 C 0 0 0 0 0 0 -0.7900 0.7900 0.0000 N 0 0 0 0 0 0 0.9400 0.8000 0.0000 S 0 0 0 0 0 0 0.9400 -0.2000 0.0000 C 0 0 0 0 0 0 1.8100 -0.7000 0.0000 C 0 0 0 0 0 0 1.9200 -1.6900 0.0000 O 0 0 0 0 0 0 2.9000 -1.8900 0.0000 C 0 0 0 0 0 0 3.3900 -1.0200 0.0000 O 0 0 0 0 0 0 2.7200 -0.2800 0.0000 C 0 0 0 0 0 0 2.9300 0.6900 0.0000 C 0 0 0 0 0 0 3.3100 -2.8000 0.0000 O 0 0 0 0 0 0 0.9300 2.8000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 20 2 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 1 0 M END > (9255) ST093443 > (9255) C13H10N2O4S > (9255) 290.299468994141 > (9255) > (9255) 116 > (9255) G > (9255) 8 > (9255) MyriaScreenII > (9255) http://myriascreen.com/ > (9255) c1ccc2c(c1)[nH]c(c(SCc1oc(oc1C)=O)n2)=O > (9255) 4-methyl-5-[(3-oxo(4-hydroquinoxalin-2-ylthio))methyl]-1,3-dioxolen-2-one > (9255) 6 > (9255) 4 > (9255) 3 > (9255) -3.57448315620422 > (9255) 1.69486844539642 > (9255) 4 > (9255) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.3600 -0.4300 0.0000 C 0 0 0 0 0 0 -0.3500 -0.4300 0.0000 S 0 0 0 0 0 0 0.1500 -1.2900 0.0000 C 0 0 0 0 0 0 1.1500 -1.2900 0.0000 C 0 0 0 0 0 0 1.6400 -0.4200 0.0000 O 0 0 0 0 0 0 1.6500 -2.1500 0.0000 N 0 0 0 0 0 0 1.1600 -3.0200 0.0000 C 0 0 0 0 0 0 2.1300 -2.7600 0.0000 C 0 0 0 0 0 0 2.3900 -3.7400 0.0000 C 0 0 0 0 0 0 1.4100 -3.9900 0.0000 C 0 0 0 0 0 0 0.1600 -3.1000 0.0000 C 0 0 0 0 0 0 -1.8500 0.4300 0.0000 N 0 0 0 0 0 0 -2.8500 0.4300 0.0000 C 0 0 0 0 0 0 -3.3500 -0.4500 0.0000 N 0 0 0 0 0 0 -2.8500 -1.3100 0.0000 C 0 0 0 0 0 0 -1.8500 -1.3000 0.0000 C 0 0 0 0 0 0 -1.3500 -2.1600 0.0000 C 0 0 0 0 0 0 -1.8400 -3.0200 0.0000 C 0 0 0 0 0 0 -2.8400 -3.0300 0.0000 C 0 0 0 0 0 0 -3.3400 -2.1700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 16 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 10 1 0 7 11 1 0 8 9 1 0 9 10 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (9256) ST093446 > (9256) C15H17N3OS > (9256) 287.385589599609 > (9256) > (9256) 116 > (9256) H > (9256) 8 > (9256) MyriaScreenII > (9256) http://myriascreen.com/ > (9256) c1(c2c(ncn1)cccc2)SCC(=O)NC1(CCC1)C > (9256) N-(methylcyclobutyl)-2-quinazolin-4-ylthioacetamide > (9256) 4 > (9256) 4 > (9256) 4 > (9256) -4.44528913497925 > (9256) 3.80541896820068 > (9256) 1 > (9256) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.6800 1.9800 0.0000 C 0 0 0 0 0 0 0.3000 2.1800 0.0000 N 0 0 0 0 0 0 0.9700 1.4300 0.0000 C 0 0 0 0 0 0 0.6500 0.4700 0.0000 C 0 0 0 0 0 0 -0.3400 0.2800 0.0000 C 0 0 0 0 0 0 -1.0000 1.0200 0.0000 N 0 0 0 0 0 0 -1.9900 1.0200 0.0000 N 0 0 0 0 0 0 -2.2900 1.9800 0.0000 C 0 0 0 0 0 0 -1.4900 2.5700 0.0000 N 0 0 0 0 0 0 -0.6500 -0.6700 0.0000 C 0 0 0 0 0 0 0.0100 -1.4200 0.0000 C 0 0 0 0 0 0 -0.3000 -2.3600 0.0000 C 0 0 0 0 0 0 -1.2800 -2.5700 0.0000 C 0 0 0 0 0 0 -1.9500 -1.8100 0.0000 C 0 0 0 0 0 0 -1.6300 -0.8700 0.0000 C 0 0 0 0 0 0 1.3100 -0.2700 0.0000 C 0 0 0 0 0 0 2.2900 -0.0800 0.0000 N 0 0 0 0 0 0 1.9500 1.6200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 2 0 2 3 1 0 3 4 2 0 3 18 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 3 0 M END > (9257) ST093448 > (9257) C12H10N6 > (9257) 238.251846313477 > (9257) > (9257) 116 > (9257) A > (9257) 9 > (9257) MyriaScreenII > (9257) http://myriascreen.com/ > (9257) c12NC(=C(C#N)C(n1ncn2)c1ccccc1)N > (9257) 5-amino-7-phenyl-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidine-6-carbonitrile > (9257) 6 > (9257) 4 > (9257) 0 > (9257) -3.03515696525574 > (9257) 0.44477978348732 > (9257) 0 > (9257) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 0.4400 1.6200 0.0000 C 0 0 0 0 0 0 -0.1600 0.8100 0.0000 N 0 0 0 0 0 0 0.2400 -0.1100 0.0000 C 0 0 0 0 0 0 1.2400 -0.2200 0.0000 C 0 0 0 0 0 0 1.8400 0.5900 0.0000 C 0 0 0 0 0 0 1.4300 1.5200 0.0000 N 0 0 0 0 0 0 2.8300 0.4800 0.0000 N 0 0 0 0 0 0 1.6500 -1.1400 0.0000 C 0 0 0 0 0 0 2.6300 -1.2500 0.0000 N 0 0 0 0 0 0 -0.3500 -0.9100 0.0000 C 0 0 0 0 0 0 -1.3400 -0.8000 0.0000 C 0 0 0 0 0 0 -1.9300 -1.6000 0.0000 C 0 0 0 0 0 0 -1.5300 -2.5100 0.0000 C 0 0 0 0 0 0 -0.5300 -2.6200 0.0000 C 0 0 0 0 0 0 0.0500 -1.8200 0.0000 C 0 0 0 0 0 0 -1.1100 1.1200 0.0000 C 0 0 0 0 0 0 -1.1100 2.1200 0.0000 C 0 0 0 0 0 0 -0.1600 2.4300 0.0000 N 0 0 0 0 0 0 -1.9700 2.6200 0.0000 C 0 0 0 0 0 0 -2.8300 2.1200 0.0000 C 0 0 0 0 0 0 -2.8300 1.1200 0.0000 C 0 0 0 0 0 0 -1.9700 0.6200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 2 0 2 3 1 0 2 16 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 16 22 2 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (9258) ST093450 > (9258) C17H13N5 > (9258) 287.323913574219 > (9258) > (9258) 116 > (9258) B > (9258) 9 > (9258) MyriaScreenII > (9258) http://myriascreen.com/ > (9258) c12n(C(C(C#N)=C(N1)N)c1ccccc1)c1ccccc1n2 > (9258) 2-amino-4-phenyl-1,4,5-trihydropyrimidino[1,2-a]benzimidazole-3-carbonitrile > (9258) 5 > (9258) 4 > (9258) 0 > (9258) -3.92497730255127 > (9258) 2.25459861755371 > (9258) 0 > (9258) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 0.4400 1.9700 0.0000 C 0 0 0 0 0 0 -0.1600 1.1600 0.0000 N 0 0 0 0 0 0 0.2400 0.2400 0.0000 C 0 0 0 0 0 0 1.2400 0.1200 0.0000 C 0 0 0 0 0 0 1.8400 0.9400 0.0000 C 0 0 0 0 0 0 1.4400 1.8700 0.0000 N 0 0 0 0 0 0 2.8300 0.8300 0.0000 N 0 0 0 0 0 0 1.6500 -0.7900 0.0000 C 0 0 0 0 0 0 2.6300 -0.9000 0.0000 N 0 0 0 0 0 0 -0.3500 -0.5700 0.0000 C 0 0 0 0 0 0 -1.3400 -0.4500 0.0000 C 0 0 0 0 0 0 -1.9300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.5300 -2.1700 0.0000 C 0 0 0 0 0 0 -0.5300 -2.2700 0.0000 C 0 0 0 0 0 0 0.0500 -1.4700 0.0000 C 0 0 0 0 0 0 -2.1200 -2.9700 0.0000 C 0 0 0 0 0 0 -1.1100 1.4700 0.0000 C 0 0 0 0 0 0 -1.1100 2.4700 0.0000 C 0 0 0 0 0 0 -0.1600 2.7800 0.0000 N 0 0 0 0 0 0 -1.9700 2.9700 0.0000 C 0 0 0 0 0 0 -2.8300 2.4700 0.0000 C 0 0 0 0 0 0 -2.8300 1.4700 0.0000 C 0 0 0 0 0 0 -1.9700 0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 2 0 2 3 1 0 2 17 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 17 18 1 0 17 23 2 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (9259) ST093451 > (9259) C18H15N5 > (9259) 301.350799560547 > (9259) > (9259) 116 > (9259) C > (9259) 9 > (9259) MyriaScreenII > (9259) http://myriascreen.com/ > (9259) c12n(C(C(C#N)=C(N1)N)c1ccc(cc1)C)c1ccccc1n2 > (9259) 2-amino-4-(4-methylphenyl)-1,4,5-trihydropyrimidino[1,2-a]benzimidazole-3-carb onitrile > (9259) 5 > (9259) 4 > (9259) 0 > (9259) -4.2017297744751 > (9259) 2.91194033622742 > (9259) 0 > (9259) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 0.5800 1.9700 0.0000 C 0 0 0 0 0 0 -0.0200 1.1600 0.0000 N 0 0 0 0 0 0 0.3800 0.2400 0.0000 C 0 0 0 0 0 0 1.3800 0.1200 0.0000 C 0 0 0 0 0 0 1.9800 0.9400 0.0000 C 0 0 0 0 0 0 1.5700 1.8700 0.0000 N 0 0 0 0 0 0 2.9700 0.8300 0.0000 N 0 0 0 0 0 0 1.7800 -0.7900 0.0000 C 0 0 0 0 0 0 2.7700 -0.9000 0.0000 N 0 0 0 0 0 0 -0.2100 -0.5700 0.0000 C 0 0 0 0 0 0 -1.2000 -0.4500 0.0000 C 0 0 0 0 0 0 -1.7900 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3900 -2.1700 0.0000 C 0 0 0 0 0 0 -0.4000 -2.2700 0.0000 C 0 0 0 0 0 0 0.1900 -1.4700 0.0000 C 0 0 0 0 0 0 -1.9800 -2.9700 0.0000 O 0 0 0 0 0 0 -2.9700 -2.8600 0.0000 C 0 0 0 0 0 0 -0.9700 1.4700 0.0000 C 0 0 0 0 0 0 -0.9700 2.4700 0.0000 C 0 0 0 0 0 0 -0.0200 2.7800 0.0000 N 0 0 0 0 0 0 -1.8400 2.9700 0.0000 C 0 0 0 0 0 0 -2.7000 2.4700 0.0000 C 0 0 0 0 0 0 -2.7000 1.4700 0.0000 C 0 0 0 0 0 0 -1.8400 0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 20 2 0 2 3 1 0 2 18 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 18 19 1 0 18 24 2 0 19 20 1 0 19 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (9260) ST093453 > (9260) C18H15N5O > (9260) 317.350189208984 > (9260) > (9260) 116 > (9260) D > (9260) 9 > (9260) MyriaScreenII > (9260) http://myriascreen.com/ > (9260) c12n(C(C(C#N)=C(N1)N)c1ccc(cc1)OC)c1ccccc1n2 > (9260) 2-amino-4-(4-methoxyphenyl)-1,4,5-trihydropyrimidino[1,2-a]benzimidazole-3-car bonitrile > (9260) 6 > (9260) 4 > (9260) 0 > (9260) -4.02921104431152 > (9260) 2.22084259986877 > (9260) 1 > (9260) 3 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.8700 2.3200 0.0000 C 0 0 0 0 0 0 0.2700 1.5000 0.0000 N 0 0 0 0 0 0 0.6700 0.5900 0.0000 C 0 0 0 0 0 0 1.6800 0.4700 0.0000 C 0 0 0 0 0 0 2.2800 1.2900 0.0000 C 0 0 0 0 0 0 1.8700 2.2100 0.0000 N 0 0 0 0 0 0 3.2700 1.1800 0.0000 N 0 0 0 0 0 0 2.0800 -0.4400 0.0000 C 0 0 0 0 0 0 3.0700 -0.5500 0.0000 N 0 0 0 0 0 0 0.0900 -0.2200 0.0000 C 0 0 0 0 0 0 -0.9100 -0.1000 0.0000 C 0 0 0 0 0 0 -1.5000 -0.9000 0.0000 C 0 0 0 0 0 0 -1.1000 -1.8200 0.0000 C 0 0 0 0 0 0 -0.1000 -1.9300 0.0000 C 0 0 0 0 0 0 0.4800 -1.1300 0.0000 C 0 0 0 0 0 0 -1.6900 -2.6200 0.0000 O 0 0 0 0 0 0 -2.6800 -2.5200 0.0000 C 0 0 0 0 0 0 -3.2700 -3.3200 0.0000 C 0 0 0 0 0 0 -0.6700 1.8200 0.0000 C 0 0 0 0 0 0 -0.6700 2.8200 0.0000 C 0 0 0 0 0 0 0.2800 3.1300 0.0000 N 0 0 0 0 0 0 -1.5400 3.3200 0.0000 C 0 0 0 0 0 0 -2.4000 2.8200 0.0000 C 0 0 0 0 0 0 -2.4000 1.8200 0.0000 C 0 0 0 0 0 0 -1.5400 1.3200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 2 0 2 3 1 0 2 19 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 19 20 1 0 19 25 2 0 20 21 1 0 20 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (9261) ST093454 > (9261) C19H17N5O > (9261) 331.377075195313 > (9261) > (9261) 116 > (9261) E > (9261) 9 > (9261) MyriaScreenII > (9261) http://myriascreen.com/ > (9261) c12n(C(c3ccc(cc3)OCC)C(=C(N1)N)C#N)c1ccccc1n2 > (9261) 2-amino-4-(4-ethoxyphenyl)-1,4,5-trihydropyrimidino[1,2-a]benzimidazole-3-carb onitrile > (9261) 6 > (9261) 4 > (9261) 1 > (9261) -4.26588678359985 > (9261) 2.73735022544861 > (9261) 1 > (9261) 3 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.5800 2.4800 0.0000 C 0 0 0 0 0 0 -0.0200 1.6700 0.0000 N 0 0 0 0 0 0 0.3800 0.7500 0.0000 C 0 0 0 0 0 0 1.3800 0.6300 0.0000 C 0 0 0 0 0 0 1.9800 1.4500 0.0000 C 0 0 0 0 0 0 1.5700 2.3800 0.0000 N 0 0 0 0 0 0 2.9700 1.3400 0.0000 N 0 0 0 0 0 0 1.7900 -0.2800 0.0000 C 0 0 0 0 0 0 2.7700 -0.3900 0.0000 N 0 0 0 0 0 0 -0.2100 -0.0600 0.0000 C 0 0 0 0 0 0 0.1900 -0.9600 0.0000 C 0 0 0 0 0 0 -0.4000 -1.7600 0.0000 C 0 0 0 0 0 0 -1.3900 -1.6600 0.0000 C 0 0 0 0 0 0 -1.7900 -0.7400 0.0000 C 0 0 0 0 0 0 -1.2000 0.0600 0.0000 C 0 0 0 0 0 0 -1.9800 -2.4600 0.0000 O 0 0 0 0 0 0 -2.9700 -2.3500 0.0000 C 0 0 0 0 0 0 0.0100 -2.6700 0.0000 O 0 0 0 0 0 0 -0.5800 -3.4800 0.0000 C 0 0 0 0 0 0 -0.9700 1.9800 0.0000 C 0 0 0 0 0 0 -0.9700 2.9800 0.0000 C 0 0 0 0 0 0 -0.0200 3.2900 0.0000 N 0 0 0 0 0 0 -1.8400 3.4800 0.0000 C 0 0 0 0 0 0 -2.7000 2.9800 0.0000 C 0 0 0 0 0 0 -2.7000 1.9800 0.0000 C 0 0 0 0 0 0 -1.8400 1.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 2 0 2 3 1 0 2 20 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 3 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 12 18 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 1 0 18 19 1 0 20 21 1 0 20 26 2 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 M END > (9262) ST093456 > (9262) C19H17N5O2 > (9262) 347.37646484375 > (9262) > (9262) 116 > (9262) F > (9262) 9 > (9262) MyriaScreenII > (9262) http://myriascreen.com/ > (9262) c12n(C(c3cc(c(OC)cc3)OC)C(=C(N1)N)C#N)c1ccccc1n2 > (9262) 2-amino-4-(3,4-dimethoxyphenyl)-1,4,5-trihydropyrimidino[1,2-a]benzimidazole-3 -carbonitrile > (9262) 7 > (9262) 4 > (9262) 3 > (9262) -4.04278182983398 > (9262) 1.9174553155899 > (9262) 2 > (9262) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -1.0700 -0.4100 0.0000 N 0 0 0 0 0 0 -1.8700 0.1700 0.0000 C 0 0 0 0 0 0 -2.6800 -0.4100 0.0000 S 0 0 0 0 0 0 -2.3800 -1.3700 0.0000 C 0 0 0 0 0 0 -1.3700 -1.3700 0.0000 C 0 0 0 0 0 0 -0.7800 -2.1800 0.0000 O 0 0 0 0 0 0 -1.0200 0.6700 0.0000 C 0 0 0 0 0 0 -1.0200 1.6700 0.0000 C 0 0 0 0 0 0 -1.8800 2.1800 0.0000 C 0 0 0 0 0 0 -2.7400 1.6700 0.0000 C 0 0 0 0 0 0 -2.7400 0.6700 0.0000 C 0 0 0 0 0 0 -0.1100 -0.1100 0.0000 C 0 0 0 0 0 0 0.6300 -0.7800 0.0000 C 0 0 0 0 0 0 1.5800 -0.4700 0.0000 C 0 0 0 0 0 0 1.7800 0.5100 0.0000 C 0 0 0 0 0 0 1.0400 1.1800 0.0000 C 0 0 0 0 0 0 0.0900 0.8700 0.0000 C 0 0 0 0 0 0 2.7400 0.8200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 7 1 0 2 11 1 0 3 4 1 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 M END > (9263) ST093473 > (9263) C15H19NOS > (9263) 261.388000488281 > (9263) > (9263) 116 > (9263) G > (9263) 9 > (9263) MyriaScreenII > (9263) http://myriascreen.com/ > (9263) N1(C2(SCC1=O)CCCCC2)c1ccc(cc1)C > (9263) 1-(4-methylphenyl)-4-thia-1-azaspiro[4.5]decan-2-one > (9263) 2 > (9263) 4 > (9263) 0 > (9263) -4.71505069732666 > (9263) 4.83848571777344 > (9263) 1 > (9263) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.4400 -0.4100 0.0000 N 0 0 0 0 0 0 -2.2500 0.1700 0.0000 C 0 0 0 0 0 0 -3.0500 -0.4100 0.0000 S 0 0 0 0 0 0 -2.7500 -1.3700 0.0000 C 0 0 0 0 0 0 -1.7500 -1.3700 0.0000 C 0 0 0 0 0 0 -1.1500 -2.1800 0.0000 O 0 0 0 0 0 0 -1.3900 0.6700 0.0000 C 0 0 0 0 0 0 -1.3900 1.6700 0.0000 C 0 0 0 0 0 0 -2.2500 2.1800 0.0000 C 0 0 0 0 0 0 -3.1100 1.6700 0.0000 C 0 0 0 0 0 0 -3.1100 0.6700 0.0000 C 0 0 0 0 0 0 -0.4800 -0.1100 0.0000 C 0 0 0 0 0 0 0.2600 -0.7800 0.0000 C 0 0 0 0 0 0 1.2100 -0.4700 0.0000 C 0 0 0 0 0 0 1.4100 0.5100 0.0000 C 0 0 0 0 0 0 0.6600 1.1800 0.0000 C 0 0 0 0 0 0 -0.2800 0.8700 0.0000 C 0 0 0 0 0 0 2.3700 0.8200 0.0000 O 0 0 0 0 0 0 3.1100 0.1500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 7 1 0 2 11 1 0 3 4 1 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 M END > (9264) ST093474 > (9264) C15H19NO2S > (9264) 277.387390136719 > (9264) > (9264) 116 > (9264) H > (9264) 9 > (9264) MyriaScreenII > (9264) http://myriascreen.com/ > (9264) N1(C2(SCC1=O)CCCCC2)c1ccc(cc1)OC > (9264) 1-(4-methoxyphenyl)-4-thia-1-azaspiro[4.5]decan-2-one > (9264) 3 > (9264) 4 > (9264) 0 > (9264) -4.54299211502075 > (9264) 4.14996385574341 > (9264) 2 > (9264) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.0700 -0.9100 0.0000 N 0 0 0 0 0 0 -1.8700 -0.3300 0.0000 C 0 0 0 0 0 0 -2.6800 -0.9100 0.0000 S 0 0 0 0 0 0 -2.3700 -1.8700 0.0000 C 0 0 0 0 0 0 -1.3700 -1.8700 0.0000 C 0 0 0 0 0 0 -0.7800 -2.6800 0.0000 O 0 0 0 0 0 0 -1.0200 0.1700 0.0000 C 0 0 0 0 0 0 -1.0200 1.1700 0.0000 C 0 0 0 0 0 0 -1.8800 1.6800 0.0000 C 0 0 0 0 0 0 -2.7400 1.1700 0.0000 C 0 0 0 0 0 0 -2.7400 0.1700 0.0000 C 0 0 0 0 0 0 -1.8800 2.6800 0.0000 C 0 0 0 0 0 0 -0.1100 -0.6100 0.0000 C 0 0 0 0 0 0 0.6300 -1.2800 0.0000 C 0 0 0 0 0 0 1.5800 -0.9700 0.0000 C 0 0 0 0 0 0 1.7800 0.0100 0.0000 C 0 0 0 0 0 0 1.0400 0.6800 0.0000 C 0 0 0 0 0 0 0.0900 0.3700 0.0000 C 0 0 0 0 0 0 2.7400 0.3200 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 2 3 1 0 2 7 1 0 2 11 1 0 3 4 1 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 12 1 0 10 11 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (9265) ST093475 > (9265) C15H18FNOS > (9265) 279.378448486328 > (9265) > (9265) 116 > (9265) A > (9265) 10 > (9265) MyriaScreenII > (9265) http://myriascreen.com/ > (9265) N1(C2(SCC1=O)CCC(CC2)C)c1ccc(cc1)F > (9265) 1-(4-fluorophenyl)-8-methyl-4-thia-1-azaspiro[4.5]decan-2-one > (9265) 2 > (9265) 4 > (9265) 0 > (9265) -4.71730852127075 > (9265) 4.80535364151001 > (9265) 1 > (9265) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.0700 -0.9100 0.0000 N 0 0 0 0 0 0 -1.8700 -0.3300 0.0000 C 0 0 0 0 0 0 -2.6800 -0.9100 0.0000 S 0 0 0 0 0 0 -2.3700 -1.8700 0.0000 C 0 0 0 0 0 0 -1.3700 -1.8700 0.0000 C 0 0 0 0 0 0 -0.7800 -2.6800 0.0000 O 0 0 0 0 0 0 -1.0200 0.1700 0.0000 C 0 0 0 0 0 0 -1.0200 1.1700 0.0000 C 0 0 0 0 0 0 -1.8800 1.6800 0.0000 C 0 0 0 0 0 0 -2.7400 1.1700 0.0000 C 0 0 0 0 0 0 -2.7400 0.1700 0.0000 C 0 0 0 0 0 0 -1.8800 2.6800 0.0000 C 0 0 0 0 0 0 -0.1100 -0.6100 0.0000 C 0 0 0 0 0 0 0.6300 -1.2800 0.0000 C 0 0 0 0 0 0 1.5800 -0.9700 0.0000 C 0 0 0 0 0 0 1.7800 0.0100 0.0000 C 0 0 0 0 0 0 1.0400 0.6800 0.0000 C 0 0 0 0 0 0 0.0900 0.3700 0.0000 C 0 0 0 0 0 0 2.7400 0.3200 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 2 3 1 0 2 7 1 0 2 11 1 0 3 4 1 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 12 1 0 10 11 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (9266) ST093476 > (9266) C15H18BrNOS > (9266) 340.284057617188 > (9266) > (9266) 116 > (9266) B > (9266) 10 > (9266) MyriaScreenII > (9266) http://myriascreen.com/ > (9266) N1(C2(SCC1=O)CCC(CC2)C)c1ccc(cc1)Br > (9266) 1-(4-bromophenyl)-8-methyl-4-thia-1-azaspiro[4.5]decan-2-one > (9266) 2 > (9266) 4 > (9266) 0 > (9266) -5.01065254211426 > (9266) 5.45911312103271 > (9266) 1 > (9266) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.9900 -1.3500 0.0000 N 0 0 0 0 0 0 -1.8000 -0.7700 0.0000 C 0 0 0 0 0 0 -2.6000 -1.3500 0.0000 S 0 0 0 0 0 0 -2.3000 -2.3100 0.0000 C 0 0 0 0 0 0 -1.3000 -2.3100 0.0000 C 0 0 0 0 0 0 -0.7100 -3.1100 0.0000 O 0 0 0 0 0 0 -0.9400 -0.2700 0.0000 C 0 0 0 0 0 0 -0.9400 0.7300 0.0000 C 0 0 0 0 0 0 -1.8000 1.2400 0.0000 C 0 0 0 0 0 0 -1.8000 2.2400 0.0000 C 0 0 0 0 0 0 -1.3000 3.1100 0.0000 C 0 0 0 0 0 0 -2.8100 1.9400 0.0000 C 0 0 0 0 0 0 -2.4300 2.9600 0.0000 C 0 0 0 0 0 0 -2.6600 0.7300 0.0000 C 0 0 0 0 0 0 -2.6600 -0.2700 0.0000 C 0 0 0 0 0 0 -0.0400 -1.0400 0.0000 C 0 0 0 0 0 0 0.7000 -1.7200 0.0000 C 0 0 0 0 0 0 1.6500 -1.4200 0.0000 C 0 0 0 0 0 0 1.8600 -0.4400 0.0000 C 0 0 0 0 0 0 1.1200 0.2300 0.0000 C 0 0 0 0 0 0 0.1700 -0.0700 0.0000 C 0 0 0 0 0 0 2.8100 -0.1300 0.0000 C 0 0 0 0 0 0 2.3800 -2.0900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 16 1 0 2 3 1 0 2 7 1 0 2 15 1 0 3 4 1 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 10 12 1 0 10 13 1 0 14 15 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 18 23 1 0 19 20 2 0 19 22 1 0 20 21 1 0 M END > (9267) ST093478 > (9267) C20H29NOS > (9267) 331.522399902344 > (9267) > (9267) 116 > (9267) C > (9267) 10 > (9267) MyriaScreenII > (9267) http://myriascreen.com/ > (9267) N1(C2(SCC1=O)CCC(C(C)(C)C)CC2)c1cc(c(C)cc1)C > (9267) 8-(tert-butyl)-1-(3,4-dimethylphenyl)-4-thia-1-azaspiro[4.5]decan-2-one > (9267) 2 > (9267) 3 > (9267) 0 > (9267) -5.87075233459473 > (9267) 7.32841348648071 > (9267) 1 > (9267) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 2.6800 -0.6400 0.0000 C 0 0 0 0 0 0 1.8100 -1.1400 0.0000 C 0 0 0 0 0 0 0.9500 -0.6400 0.0000 C 0 0 0 0 0 0 0.9500 0.3500 0.0000 N 0 0 0 0 0 0 0.0800 0.8500 0.0000 C 0 0 0 0 0 0 -0.7900 0.3500 0.0000 N 0 0 0 0 0 0 -1.6600 0.8400 0.0000 C 0 0 0 0 0 0 -1.6600 1.8400 0.0000 O 0 0 0 0 0 0 -2.5200 0.3400 0.0000 C 0 0 0 0 0 0 -3.3900 0.8400 0.0000 C 0 0 0 0 0 0 -4.2600 0.3300 0.0000 C 0 0 0 0 0 0 -4.2600 -0.6700 0.0000 C 0 0 0 0 0 0 -3.3900 -1.1700 0.0000 C 0 0 0 0 0 0 -2.5200 -0.6700 0.0000 C 0 0 0 0 0 0 1.8000 0.8600 0.0000 C 0 0 0 0 0 0 2.6700 0.3600 0.0000 C 0 0 0 0 0 0 2.7800 -1.6400 0.0000 O 0 0 0 0 0 0 3.7600 -1.8400 0.0000 C 0 0 0 0 0 0 4.2600 -0.9800 0.0000 C 0 0 0 0 0 0 3.5900 -0.2300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 17 1 0 1 20 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (9268) ST093482 > (9268) C15H20N2O3 > (9268) 276.335479736328 > (9268) > (9268) 116 > (9268) D > (9268) 10 > (9268) MyriaScreenII > (9268) http://myriascreen.com/ > (9268) C12(CCN(CC1)CNC(=O)c1ccccc1)OCCO2 > (9268) N-[(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)methyl]benzamide > (9268) 5 > (9268) 4 > (9268) 1 > (9268) -3.68160891532898 > (9268) 1.55235528945923 > (9268) 3 > (9268) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 1.4800 -0.3800 0.0000 C 0 0 0 0 0 0 0.6800 0.2000 0.0000 N 0 0 0 0 0 0 -0.1200 -0.3800 0.0000 C 0 0 0 0 0 0 0.1800 -1.3200 0.0000 N 0 0 0 0 0 0 1.1700 -1.3200 0.0000 C 0 0 0 0 0 0 1.8200 -2.0600 0.0000 C 0 0 0 0 0 0 2.8000 -1.8700 0.0000 C 0 0 0 0 0 0 3.1100 -0.9200 0.0000 C 0 0 0 0 0 0 2.4500 -0.1800 0.0000 C 0 0 0 0 0 0 2.7700 0.7600 0.0000 O 0 0 0 0 0 0 4.0800 -2.0700 0.0000 C 0 0 0 0 0 0 2.8800 -2.8200 0.0000 C 0 0 0 0 0 0 -1.0500 -0.0700 0.0000 C 0 0 0 0 0 0 -1.2600 0.8900 0.0000 C 0 0 0 0 0 0 -2.2000 1.1900 0.0000 C 0 0 0 0 0 0 -2.9300 0.5300 0.0000 C 0 0 0 0 0 0 -2.7200 -0.4400 0.0000 C 0 0 0 0 0 0 -1.7800 -0.7400 0.0000 C 0 0 0 0 0 0 -3.8700 0.8400 0.0000 O 0 0 0 0 0 0 -4.0800 1.8000 0.0000 C 0 0 0 0 0 0 -2.4000 2.1600 0.0000 O 0 0 0 0 0 0 -1.6700 2.8200 0.0000 C 0 0 0 0 0 0 0.6800 1.1900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 2 23 1 0 3 4 2 0 3 13 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 7 12 1 0 8 9 1 0 9 10 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 21 1 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 21 22 1 0 M END > (9269) ST093483 > (9269) C17H20N2O4 > (9269) 316.356872558594 > (9269) > (9269) 116 > (9269) E > (9269) 10 > (9269) MyriaScreenII > (9269) http://myriascreen.com/ > (9269) c12n(c(c3cc(OC)c(cc3)OC)nc1CC(CC2=O)(C)C)O > (9269) 2-(3,4-dimethoxyphenyl)-3-hydroxy-6,6-dimethyl-3,5,6,7-tetrahydrobenzimidazol- 4-one > (9269) 6 > (9269) 4 > (9269) 4 > (9269) -4.31906747817993 > (9269) 3.29720401763916 > (9269) 4 > (9269) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 1.4800 0.1300 0.0000 C 0 0 0 0 0 0 0.6800 0.7100 0.0000 N 0 0 0 0 0 0 -0.1100 0.1300 0.0000 C 0 0 0 0 0 0 0.1800 -0.8100 0.0000 N 0 0 0 0 0 0 1.1700 -0.8100 0.0000 C 0 0 0 0 0 0 1.8200 -1.5500 0.0000 C 0 0 0 0 0 0 2.7900 -1.3600 0.0000 C 0 0 0 0 0 0 3.1100 -0.4100 0.0000 C 0 0 0 0 0 0 2.4500 0.3300 0.0000 C 0 0 0 0 0 0 2.7600 1.2700 0.0000 O 0 0 0 0 0 0 2.8800 -2.3100 0.0000 C 0 0 0 0 0 0 4.0700 -1.5600 0.0000 C 0 0 0 0 0 0 -1.0500 0.4300 0.0000 C 0 0 0 0 0 0 -1.2600 1.4000 0.0000 C 0 0 0 0 0 0 -2.1900 1.7000 0.0000 C 0 0 0 0 0 0 -2.9300 1.0400 0.0000 C 0 0 0 0 0 0 -2.7200 0.0700 0.0000 C 0 0 0 0 0 0 -1.7800 -0.2300 0.0000 C 0 0 0 0 0 0 -3.8700 1.3500 0.0000 O 0 0 0 0 0 0 -4.0700 2.3100 0.0000 C 0 0 0 0 0 0 0.6800 1.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 2 21 1 0 3 4 2 0 3 13 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 7 12 1 0 8 9 1 0 9 10 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 M END > (9270) ST093484 > (9270) C16H18N2O3 > (9270) 286.330596923828 > (9270) > (9270) 116 > (9270) F > (9270) 10 > (9270) MyriaScreenII > (9270) http://myriascreen.com/ > (9270) c12n(c(c3ccc(cc3)OC)nc1CC(CC2=O)(C)C)O > (9270) 3-hydroxy-2-(4-methoxyphenyl)-6,6-dimethyl-3,5,6,7-tetrahydrobenzimidazol-4-on e > (9270) 5 > (9270) 4 > (9270) 1 > (9270) -4.30409240722656 > (9270) 3.59918761253357 > (9270) 3 > (9270) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.9500 -0.0200 0.0000 C 0 0 0 0 0 0 1.1500 0.5600 0.0000 N 0 0 0 0 0 0 0.3600 -0.0200 0.0000 C 0 0 0 0 0 0 0.6600 -0.9700 0.0000 N 0 0 0 0 0 0 1.6400 -0.9700 0.0000 C 0 0 0 0 0 0 2.2900 -1.7000 0.0000 C 0 0 0 0 0 0 3.2700 -1.5100 0.0000 C 0 0 0 0 0 0 3.5800 -0.5700 0.0000 C 0 0 0 0 0 0 2.9200 0.1800 0.0000 C 0 0 0 0 0 0 3.2400 1.1200 0.0000 O 0 0 0 0 0 0 3.3500 -2.4600 0.0000 C 0 0 0 0 0 0 4.5500 -1.7100 0.0000 C 0 0 0 0 0 0 -0.5800 0.2800 0.0000 C 0 0 0 0 0 0 -0.7900 1.2400 0.0000 C 0 0 0 0 0 0 -1.7200 1.5500 0.0000 C 0 0 0 0 0 0 -2.4600 0.8900 0.0000 C 0 0 0 0 0 0 -2.2500 -0.0800 0.0000 C 0 0 0 0 0 0 -1.3100 -0.3800 0.0000 C 0 0 0 0 0 0 -3.4000 1.1900 0.0000 O 0 0 0 0 0 0 -3.6000 2.1600 0.0000 C 0 0 0 0 0 0 -4.5500 2.4600 0.0000 C 0 0 0 0 0 0 1.1500 1.5400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 2 22 1 0 3 4 2 0 3 13 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 7 12 1 0 8 9 1 0 9 10 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 20 21 1 0 M END > (9271) ST093485 > (9271) C17H20N2O3 > (9271) 300.357482910156 > (9271) > (9271) 116 > (9271) G > (9271) 10 > (9271) MyriaScreenII > (9271) http://myriascreen.com/ > (9271) c12n(c(c3ccc(cc3)OCC)nc1CC(CC2=O)(C)C)O > (9271) 2-(4-ethoxyphenyl)-3-hydroxy-6,6-dimethyl-3,5,6,7-tetrahydrobenzimidazol-4-one > (9271) 5 > (9271) 4 > (9271) 2 > (9271) -4.54075145721436 > (9271) 4.11567831039429 > (9271) 3 > (9271) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.9100 0.4300 0.0000 C 0 0 0 0 0 0 0.1000 1.0100 0.0000 N 0 0 0 0 0 0 -0.6900 0.4300 0.0000 C 0 0 0 0 0 0 -0.3900 -0.5100 0.0000 N 0 0 0 0 0 0 0.5900 -0.5100 0.0000 C 0 0 0 0 0 0 1.2500 -1.2500 0.0000 C 0 0 0 0 0 0 2.2200 -1.0500 0.0000 C 0 0 0 0 0 0 2.5400 -0.1100 0.0000 C 0 0 0 0 0 0 1.8700 0.6300 0.0000 C 0 0 0 0 0 0 2.1900 1.5700 0.0000 O 0 0 0 0 0 0 2.3000 -2.0000 0.0000 C 0 0 0 0 0 0 3.5000 -1.2600 0.0000 C 0 0 0 0 0 0 -1.6200 0.7400 0.0000 C 0 0 0 0 0 0 -1.8300 1.7000 0.0000 C 0 0 0 0 0 0 -2.7600 2.0000 0.0000 C 0 0 0 0 0 0 -3.5000 1.3400 0.0000 C 0 0 0 0 0 0 -3.2900 0.3700 0.0000 C 0 0 0 0 0 0 -2.3500 0.0700 0.0000 C 0 0 0 0 0 0 0.1000 2.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 2 19 1 0 3 4 2 0 3 13 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 7 12 1 0 8 9 1 0 9 10 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (9272) ST093487 > (9272) C15H16N2O2 > (9272) 256.304321289063 > (9272) > (9272) 116 > (9272) H > (9272) 10 > (9272) MyriaScreenII > (9272) http://myriascreen.com/ > (9272) c12n(c(c3ccccc3)nc1CC(CC2=O)(C)C)O > (9272) 3-hydroxy-6,6-dimethyl-2-phenyl-3,5,6,7-tetrahydrobenzimidazol-4-one > (9272) 4 > (9272) 4 > (9272) 1 > (9272) -4.19833993911743 > (9272) 3.63142561912537 > (9272) 2 > (9272) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 2.2200 0.1300 0.0000 C 0 0 0 0 0 0 1.4100 0.7100 0.0000 N 0 0 0 0 0 0 0.6200 0.1300 0.0000 C 0 0 0 0 0 0 0.9200 -0.8100 0.0000 N 0 0 0 0 0 0 1.9000 -0.8100 0.0000 C 0 0 0 0 0 0 2.5600 -1.5500 0.0000 C 0 0 0 0 0 0 3.5300 -1.3600 0.0000 C 0 0 0 0 0 0 3.8500 -0.4100 0.0000 C 0 0 0 0 0 0 3.1800 0.3300 0.0000 C 0 0 0 0 0 0 3.5000 1.2700 0.0000 O 0 0 0 0 0 0 4.8100 -1.5600 0.0000 C 0 0 0 0 0 0 3.6100 -2.3100 0.0000 C 0 0 0 0 0 0 -0.3200 0.4300 0.0000 C 0 0 0 0 0 0 -0.5200 1.4000 0.0000 C 0 0 0 0 0 0 -1.4600 1.7000 0.0000 C 0 0 0 0 0 0 -2.2000 1.0400 0.0000 C 0 0 0 0 0 0 -3.1400 1.3500 0.0000 C 0 0 0 0 0 0 -3.3400 2.3100 0.0000 O 0 0 0 0 0 0 -3.8700 0.6800 0.0000 O 0 0 0 0 0 0 -4.8100 0.9900 0.0000 C 0 0 0 0 0 0 -1.9900 0.0700 0.0000 C 0 0 0 0 0 0 -1.0500 -0.2300 0.0000 C 0 0 0 0 0 0 1.4100 1.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 2 23 1 0 3 4 2 0 3 13 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 7 12 1 0 8 9 1 0 9 10 2 0 13 14 2 0 13 22 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 21 1 0 17 18 2 0 17 19 1 0 19 20 1 0 21 22 2 0 M END > (9273) ST093490 > (9273) C17H18N2O4 > (9273) 314.341003417969 > (9273) > (9273) 116 > (9273) A > (9273) 11 > (9273) MyriaScreenII > (9273) http://myriascreen.com/ > (9273) c12n(c(c3ccc(C(=O)OC)cc3)nc1CC(CC2=O)(C)C)O > (9273) methyl 4-(3-hydroxy-6,6-dimethyl-4-oxo-3,5,6,7-tetrahydrobenzimidazol-2-yl)ben zoate > (9273) 6 > (9273) 4 > (9273) 2 > (9273) -4.48059272766113 > (9273) 3.84031844139099 > (9273) 4 > (9273) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 1.7400 0.4300 0.0000 C 0 0 0 0 0 0 0.9400 1.0100 0.0000 N 0 0 0 0 0 0 0.1500 0.4300 0.0000 C 0 0 0 0 0 0 0.4500 -0.5100 0.0000 N 0 0 0 0 0 0 1.4300 -0.5100 0.0000 C 0 0 0 0 0 0 2.0800 -1.2500 0.0000 C 0 0 0 0 0 0 3.0600 -1.0500 0.0000 C 0 0 0 0 0 0 3.3800 -0.1100 0.0000 C 0 0 0 0 0 0 2.7100 0.6300 0.0000 C 0 0 0 0 0 0 3.0300 1.5700 0.0000 O 0 0 0 0 0 0 3.1400 -2.0000 0.0000 C 0 0 0 0 0 0 4.3400 -1.2600 0.0000 C 0 0 0 0 0 0 -0.7900 0.7400 0.0000 C 0 0 0 0 0 0 -0.9900 1.7000 0.0000 C 0 0 0 0 0 0 -1.9300 2.0000 0.0000 C 0 0 0 0 0 0 -2.6600 1.3500 0.0000 C 0 0 0 0 0 0 -3.6000 1.6500 0.0000 C 0 0 0 0 0 0 -4.3400 0.9900 0.0000 N 0 0 0 0 0 0 -2.4500 0.3700 0.0000 C 0 0 0 0 0 0 -1.5200 0.0700 0.0000 C 0 0 0 0 0 0 0.9400 2.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 2 21 1 0 3 4 2 0 3 13 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 7 12 1 0 8 9 1 0 9 10 2 0 13 14 2 0 13 20 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 3 0 19 20 2 0 M END > (9274) ST093491 > (9274) C16H15N3O2 > (9274) 281.314117431641 > (9274) > (9274) 116 > (9274) B > (9274) 11 > (9274) MyriaScreenII > (9274) http://myriascreen.com/ > (9274) c12n(c(c3ccc(C#N)cc3)nc1CC(CC2=O)(C)C)O > (9274) 4-(3-hydroxy-6,6-dimethyl-4-oxo-3,5,6,7-tetrahydrobenzimidazol-2-yl)benzenecar bonitrile > (9274) 5 > (9274) 4 > (9274) 1 > (9274) -4.12547779083252 > (9274) 3.07585859298706 > (9274) 2 > (9274) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 0.7000 -1.4600 0.0000 C 0 0 0 0 0 0 0.2000 -2.3300 0.0000 C 0 0 0 0 0 0 -0.8000 -2.3300 0.0000 C 0 0 0 0 0 0 -1.3000 -1.4600 0.0000 C 0 0 0 0 0 0 -0.7900 -0.5900 0.0000 C 0 0 0 0 0 0 0.2000 -0.5900 0.0000 C 0 0 0 0 0 0 -1.2900 0.2800 0.0000 C 0 0 0 0 0 0 -1.8000 1.1500 0.0000 C 0 0 0 0 0 0 -1.3000 2.0200 0.0000 O 0 0 0 0 0 0 -2.8100 1.1400 0.0000 O 0 0 0 0 0 0 -2.1500 -0.2200 0.0000 C 0 0 0 0 0 0 -2.1400 -1.2200 0.0000 C 0 0 0 0 0 0 -0.4200 0.7700 0.0000 N 0 0 0 0 0 0 0.4500 1.2500 0.0000 C 0 0 0 0 0 0 1.3100 0.7500 0.0000 O 0 0 0 0 0 0 0.4700 2.2500 0.0000 O 0 0 0 0 0 0 -0.3900 2.7600 0.0000 C 0 0 0 0 0 0 -0.3800 3.7600 0.0000 C 0 0 0 0 0 0 -1.2400 4.2700 0.0000 C 0 0 0 0 0 0 -1.2300 5.2600 0.0000 C 0 0 0 0 0 0 -0.3500 5.7500 0.0000 C 0 0 0 0 0 0 0.5100 5.2400 0.0000 C 0 0 0 0 0 0 0.4900 4.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 11 1 0 7 13 1 0 8 9 1 0 8 10 2 0 11 12 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (9275) ST093495 > (9275) C18H19NO4 > (9275) 313.353210449219 > (9275) > (9275) 116 > (9275) C > (9275) 11 > (9275) MyriaScreenII > (9275) http://myriascreen.com/ > (9275) c1cc(C(C(O)=O)(CC)NC(=O)OCc2ccccc2)ccc1 > (9275) 2-phenyl-2-[(phenylmethoxy)carbonylamino]butanoic acid > (9275) 5 > (9275) 4 > (9275) 6 > (9275) -4.4748706817627 > (9275) 4.26088762283325 > (9275) 4 > (9275) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.9400 -0.2500 0.0000 C 0 0 0 0 0 0 -0.9400 -1.2500 0.0000 C 0 0 0 0 0 0 -0.0700 -1.7500 0.0000 C 0 0 0 0 0 0 0.8000 -1.2500 0.0000 C 0 0 0 0 0 0 0.7900 -0.2500 0.0000 C 0 0 0 0 0 0 -0.0700 0.2500 0.0000 C 0 0 0 0 0 0 1.6500 0.2600 0.0000 C 0 0 0 0 0 0 2.5200 -0.2400 0.0000 O 0 0 0 0 0 0 3.3800 0.2600 0.0000 C 0 0 0 0 0 0 3.3800 1.2600 0.0000 C 0 0 0 0 0 0 2.5200 1.7500 0.0000 C 0 0 0 0 0 0 1.6500 1.2500 0.0000 O 0 0 0 0 0 0 -1.8000 0.2500 0.0000 N 0 0 0 0 0 0 -1.9100 1.2400 0.0000 C 0 0 0 0 0 0 -2.8800 1.4500 0.0000 C 0 0 0 0 0 0 -3.3800 0.5800 0.0000 C 0 0 0 0 0 0 -2.7200 -0.1600 0.0000 C 0 0 0 0 0 0 -2.9200 -1.1400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 M END > (9276) ST093508 > (9276) C14H17NO3 > (9276) 247.293914794922 > (9276) > (9276) 116 > (9276) D > (9276) 11 > (9276) MyriaScreenII > (9276) http://myriascreen.com/ > (9276) c1(N2C(CCC2)=O)cc(C2OCCCO2)ccc1 > (9276) 1-(3-(1,3-dioxan-2-yl)phenyl)pyrrolidin-2-one > (9276) 4 > (9276) 4 > (9276) 1 > (9276) -3.53547883033752 > (9276) 1.24518203735352 > (9276) 3 > (9276) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.5000 1.3500 0.0000 C 0 0 0 0 0 0 -1.5000 0.3500 0.0000 C 0 0 0 0 0 0 -0.6300 -0.1500 0.0000 C 0 0 0 0 0 0 0.2400 0.3500 0.0000 C 0 0 0 0 0 0 0.2300 1.3500 0.0000 C 0 0 0 0 0 0 -0.6400 1.8500 0.0000 C 0 0 0 0 0 0 1.1800 1.6700 0.0000 N 0 0 0 0 0 0 1.7700 0.8600 0.0000 C 0 0 0 0 0 0 1.1900 0.0500 0.0000 N 0 0 0 0 0 0 1.5000 -0.9000 0.0000 C 0 0 0 0 0 0 0.6300 -1.3900 0.0000 C 0 0 0 0 0 0 2.3600 -0.3900 0.0000 C 0 0 0 0 0 0 1.8200 -1.8500 0.0000 C 0 0 0 0 0 0 -2.3600 1.8500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 M END > (9277) ST093510 > (9277) C11H15N3 > (9277) 189.260314941406 > (9277) > (9277) 116 > (9277) E > (9277) 11 > (9277) MyriaScreenII > (9277) http://myriascreen.com/ > (9277) c1(ccc2n(cnc2c1)C(C)(C)C)N > (9277) 1-(tert-butyl)benzimidazole-5-ylamine > (9277) 3 > (9277) 4 > (9277) 0 > (9277) -3.720782995224 > (9277) 2.84645819664001 > (9277) 0 > (9277) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.4900 0.0000 C 0 0 0 0 0 0 -2.6000 0.4800 0.0000 C 0 0 0 0 0 0 -1.7300 -0.0200 0.0000 C 0 0 0 0 0 0 -0.8700 0.4900 0.0000 C 0 0 0 0 0 0 -0.8700 1.4900 0.0000 C 0 0 0 0 0 0 -1.7400 1.9900 0.0000 C 0 0 0 0 0 0 -0.0100 2.0000 0.0000 C 0 0 0 0 0 0 0.8600 1.5000 0.0000 N 0 0 0 0 0 0 0.8700 0.4900 0.0000 N 0 0 0 0 0 0 0.0000 -0.0100 0.0000 C 0 0 0 0 0 0 0.0000 -1.0100 0.0000 O 0 0 0 0 0 0 0.8700 -1.5000 0.0000 C 0 0 0 0 0 0 1.7400 -1.0100 0.0000 C 0 0 0 0 0 0 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 2.6000 -2.4900 0.0000 C 0 0 0 0 0 0 1.7400 -3.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.5000 0.0000 C 0 0 0 0 0 0 -0.0100 3.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 18 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (9278) ST093520 > (9278) C15H12N2O > (9278) 236.273162841797 > (9278) > (9278) 116 > (9278) F > (9278) 11 > (9278) MyriaScreenII > (9278) http://myriascreen.com/ > (9278) c1cc2c(nnc(Oc3ccccc3)c2cc1)C > (9278) 1-methyl-4-phenoxyphthalazine > (9278) 3 > (9278) 4 > (9278) 1 > (9278) -4.19230985641479 > (9278) 3.39768552780151 > (9278) 1 > (9278) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0100 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 Cl 0 0 0 0 0 0 0.8600 0.5100 0.0000 O 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 0.8600 -1.5000 0.0000 N 0 0 0 0 0 0 2.5900 -1.5000 0.0000 O 0 0 0 0 0 0 -2.5900 -1.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 M END > (9279) ST093522 > (9279) C8H7ClN2O2 > (9279) 198.60856628418 > (9279) HCl > (9279) 116 > (9279) G > (9279) 11 > (9279) MyriaScreenII > (9279) http://myriascreen.com/ > (9279) c1c(N)cc2NC(COc2c1Cl)=O > (9279) 6-amino-8-chloro-2H,4H-benzo[e]1,4-oxazaperhydroin-3-one > (9279) 4 > (9279) 4 > (9279) 0 > (9279) -2.58022975921631 > (9279) 0.132023125886917 > (9279) 2 > (9279) 3 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -0.4400 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 1.2900 1.0100 0.0000 C 0 0 0 0 0 0 0.4300 1.5000 0.0000 C 0 0 0 0 0 0 2.1600 -0.5000 0.0000 N 0 0 0 0 0 0 0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 O 0 0 0 0 0 0 -2.1600 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 2 0 10 11 1 0 M END > (9280) ST093523 > (9280) C9H13NO > (9280) 151.208358764648 > (9280) HCl > (9280) 116 > (9280) H > (9280) 11 > (9280) MyriaScreenII > (9280) http://myriascreen.com/ > (9280) c1(ccc(c(C)c1C)N)OC > (9280) 4-methoxy-2,3-dimethylphenylamine > (9280) 2 > (9280) 4 > (9280) 1 > (9280) -3.28787326812744 > (9280) 2.04509735107422 > (9280) 1 > (9280) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.6300 -1.8900 0.0000 O 0 0 0 0 0 0 0.1200 -1.4500 0.0000 C 0 0 0 0 0 0 1.0000 -1.9500 0.0000 N 0 0 0 0 0 0 1.8800 -1.4500 0.0000 C 0 0 0 0 0 0 1.8800 -0.4400 0.0000 N 0 0 0 0 0 0 1.0000 0.0600 0.0000 C 0 0 0 0 0 0 1.0000 0.8100 0.0000 O 0 0 0 0 0 0 0.1200 -0.4400 0.0000 C 0 0 0 0 0 0 -0.9000 -0.9100 0.0000 C 0 0 0 0 0 0 -2.0800 -0.8800 0.0000 C 0 0 0 0 0 0 -0.3600 0.6600 0.0000 C 0 0 0 0 0 0 -1.5100 1.1100 0.0000 C 0 0 0 0 0 0 -2.5100 1.1100 0.0000 C 0 0 0 0 0 0 -1.5100 1.9500 0.0000 C 0 0 0 0 0 0 2.5100 -1.8200 0.0000 S 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 8 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > (9281) S349305 > (9281) C10H14N2O2S > (9281) 226.299438476563 > (9281) > (9281) 117 > (9281) A > (9281) 2 > (9281) MyriaScreenII > (9281) http://myriascreen.com/ > (9281) O=C1N=C(NC(=O)C1(CC)CC(=C)C)S > (9281) 5-ethyl-5-(2-methylprop-2-enyl)-2-sulfanyl-3,5-dihydropyrimidine-4,6-dione > (9281) 4 > (9281) 4 > (9281) 4 > (9281) -3.63548040390015 > (9281) 2.51899433135986 > (9281) 2 > (9281) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.1500 -2.1000 0.0000 N 0 0 0 0 0 0 -2.0100 -1.6000 0.0000 C 0 0 0 0 0 0 -2.0100 -0.6100 0.0000 C 0 0 0 0 0 0 -0.1900 -0.6100 0.0000 C 0 0 0 0 0 0 -0.1900 -1.5500 0.0000 C 0 0 0 0 0 0 0.3400 -0.0700 0.0000 C 0 0 0 0 0 0 1.4100 -0.0400 0.0000 C 0 0 0 0 0 0 2.6800 -0.0400 0.0000 C 0 0 0 0 0 0 2.6800 0.7900 0.0000 O 0 0 0 0 0 0 3.7300 -0.0400 0.0000 O 0 0 0 0 0 0 1.4100 0.8200 0.0000 N 0 0 0 0 0 0 1.4100 1.6800 0.0000 C 0 0 0 0 0 0 1.4100 2.5200 0.0000 O 0 0 0 0 0 0 0.2400 1.6800 0.0000 C 0 0 0 0 0 0 -0.2600 2.5500 0.0000 N 0 0 0 0 0 0 -2.8700 -0.1100 0.0000 C 0 0 0 0 0 0 -3.7300 -0.6100 0.0000 C 0 0 0 0 0 0 -3.7300 -1.6000 0.0000 C 0 0 0 0 0 0 -2.8700 -2.1000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 19 1 0 3 4 1 0 3 16 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 2 0 8 10 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (9282) S350281 > (9282) C13H15N3O3 > (9282) 261.280517578125 > (9282) > (9282) 117 > (9282) B > (9282) 2 > (9282) MyriaScreenII > (9282) http://myriascreen.com/ > (9282) [nH]1cc(c2c1cccc2)CC(C(=O)O)NC(=O)CN > (9282) 2-(2-aminoacetylamino)-3-indol-3-ylpropanoic acid > (9282) 6 > (9282) 4 > (9282) 6 > (9282) -2.79285669326782 > (9282) 6.39247745275497E-02 > (9282) 3 > (9282) 5 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0500 -0.4600 0.0000 N 0 0 0 0 0 0 -0.5300 0.3600 0.0000 C 0 0 0 0 0 0 -1.5500 0.5800 0.0000 C 0 0 0 0 0 0 -2.4300 0.0700 0.0000 C 0 0 0 0 0 0 -2.4300 -0.9300 0.0000 C 0 0 0 0 0 0 -1.5500 -1.4400 0.0000 C 0 0 0 0 0 0 -0.4900 -1.2300 0.0000 C 0 0 0 0 0 0 0.9000 -0.4600 0.0000 C 0 0 0 0 0 0 1.4100 0.4200 0.0000 C 0 0 0 0 0 0 2.4300 0.4200 0.0000 C 0 0 0 0 0 0 1.4100 1.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 11 1 0 M END > (9283) S350524 > (9283) C9H19NO > (9283) 157.255996704102 > (9283) > (9283) 117 > (9283) C > (9283) 2 > (9283) MyriaScreenII > (9283) http://myriascreen.com/ > (9283) N1(CCCCCC1)CC(C)O > (9283) 1-azaperhydroepinylpropan-2-ol > (9283) 2 > (9283) 4 > (9283) 2 > (9283) -3.16367173194885 > (9283) 1.54564297199249 > (9283) 1 > (9283) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -0.7800 -0.8000 0.0000 N 0 0 0 0 0 0 0.0900 -0.3000 0.0000 C 0 0 0 0 0 0 1.0000 -0.8200 0.0000 N 0 0 0 0 0 0 1.9700 -0.2600 0.0000 N 0 0 0 0 0 0 1.9700 0.7100 0.0000 C 0 0 0 0 0 0 0.0900 0.7100 0.0000 C 0 0 0 0 0 0 -0.7800 1.2100 0.0000 N 0 0 0 0 0 0 -1.6500 0.7100 0.0000 C 0 0 0 0 0 0 -1.6500 -0.3000 0.0000 C 0 0 0 0 0 0 -2.3100 -0.6800 0.0000 C 0 0 0 0 0 0 -2.5300 1.1000 0.0000 C 0 0 0 0 0 0 2.5300 1.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 2 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 12 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 1 0 M END > (9284) S350745 > (9284) C7H8N4O > (9284) 164.166885375977 > (9284) > (9284) 117 > (9284) D > (9284) 2 > (9284) MyriaScreenII > (9284) http://myriascreen.com/ > (9284) n1c(c(nc2c1[nH]nc2O)C)C > (9284) 5,6-dimethylpyrazolo[5,4-b]pyrazin-3-ol > (9284) 5 > (9284) 4 > (9284) 1 > (9284) -2.42813587188721 > (9284) -0.105943098664284 > (9284) 1 > (9284) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 -1.5700 0.4500 0.0000 N 0 0 0 0 0 0 -0.7200 0.9400 0.0000 C 0 0 0 0 0 0 0.1200 0.4400 0.0000 C 0 0 0 0 0 0 0.1200 -0.5300 0.0000 C 0 0 0 0 0 0 -0.7200 -1.0200 0.0000 N 0 0 0 0 0 0 -1.5700 -0.5300 0.0000 C 0 0 0 0 0 0 -2.1900 -0.8900 0.0000 S 0 0 0 0 0 0 1.1100 -1.1000 0.0000 N 0 0 0 0 0 0 2.1900 -0.4800 0.0000 N 0 0 0 0 0 0 2.1900 0.4400 0.0000 C 0 0 0 0 0 0 -0.7200 1.5500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 2 0 M END > (9285) S350915 > (9285) C5H4N4OS > (9285) 168.179122924805 > (9285) > (9285) 117 > (9285) E > (9285) 2 > (9285) MyriaScreenII > (9285) http://myriascreen.com/ > (9285) n1c(c2c(nc1S)[nH]nc2)O > (9285) 6-sulfanylpyrazolo[5,4-d]pyrimidin-4-ol > (9285) 5 > (9285) 4 > (9285) 2 > (9285) -2.09185934066772 > (9285) -1.05807840824127 > (9285) 1 > (9285) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -3.0900 -0.6500 0.0000 N 0 0 0 0 0 0 -3.9500 -0.1400 0.0000 C 0 0 0 0 0 0 -3.9500 0.8600 0.0000 C 0 0 0 0 0 0 -3.0900 1.3600 0.0000 C 0 0 0 0 0 0 -2.2200 0.8600 0.0000 N 0 0 0 0 0 0 -2.2200 -0.1400 0.0000 C 0 0 0 0 0 0 -1.5700 -0.5200 0.0000 N 0 0 0 0 0 0 -0.7000 -0.0200 0.0000 C 0 0 0 0 0 0 0.6600 -0.4900 0.0000 C 0 0 0 0 0 0 1.1600 0.3800 0.0000 C 0 0 0 0 0 0 2.1600 0.3800 0.0000 C 0 0 0 0 0 0 2.6700 -0.4900 0.0000 C 0 0 0 0 0 0 2.1600 -1.3600 0.0000 C 0 0 0 0 0 0 1.1600 -1.3600 0.0000 C 0 0 0 0 0 0 3.4500 -0.4900 0.0000 O 0 0 0 0 0 0 3.9500 0.3700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 M END > (9286) S352071 > (9286) C12H13N3O > (9286) 215.254837036133 > (9286) > (9286) 117 > (9286) F > (9286) 2 > (9286) MyriaScreenII > (9286) http://myriascreen.com/ > (9286) n1cccnc1NCc1ccc(cc1)OC > (9286) [(4-methoxyphenyl)methyl]pyrimidin-2-ylamine > (9286) 4 > (9286) 4 > (9286) 1 > (9286) -3.66063261032104 > (9286) 2.44319915771484 > (9286) 1 > (9286) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 0.3600 -2.3200 0.0000 O 0 0 0 0 0 0 1.3400 -2.3200 0.0000 C 0 0 0 0 0 0 1.3400 -3.1500 0.0000 O 0 0 0 0 0 0 2.2900 -2.3200 0.0000 C 0 0 0 0 0 0 -0.3600 -1.9200 0.0000 C 0 0 0 0 0 0 -1.2000 -2.3900 0.0000 C 0 0 0 0 0 0 -2.0200 -1.9100 0.0000 C 0 0 0 0 0 0 -2.0200 -0.9600 0.0000 C 0 0 0 0 0 0 -1.1900 -0.4700 0.0000 C 0 0 0 0 0 0 -0.3600 -0.9600 0.0000 C 0 0 0 0 0 0 0.4700 -0.4700 0.0000 C 0 0 0 0 0 0 0.4700 0.4800 0.0000 C 0 0 0 0 0 0 -0.3600 0.9700 0.0000 C 0 0 0 0 0 0 -1.1900 0.4800 0.0000 C 0 0 0 0 0 0 1.4300 1.0400 0.0000 C 0 0 0 0 0 0 2.5400 0.3900 0.0000 C 0 0 0 0 0 0 2.5400 -0.4700 0.0000 C 0 0 0 0 0 0 1.4300 1.9300 0.0000 C 0 0 0 0 0 0 2.2900 2.4200 0.0000 C 0 0 0 0 0 0 3.1500 1.9300 0.0000 C 0 0 0 0 0 0 3.1500 0.7900 0.0000 C 0 0 0 0 0 0 3.1500 0.5000 0.0000 O 0 0 0 0 0 0 4.1300 0.7900 0.0000 O 0 0 0 0 0 0 4.6100 1.6200 0.0000 C 0 0 0 0 0 0 0.2800 2.5900 0.0000 C 0 0 0 0 0 0 0.4700 1.2900 0.0000 C 0 0 0 0 0 0 -2.8500 -0.4700 0.0000 C 0 0 0 0 0 0 -3.6900 -0.9600 0.0000 C 0 0 0 0 0 0 -3.6900 -1.9100 0.0000 C 0 0 0 0 0 0 -2.8500 -2.3900 0.0000 C 0 0 0 0 0 0 -4.6100 -2.5900 0.0000 O 0 0 0 0 0 0 -2.0200 -0.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 4 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 7 30 1 0 8 9 1 0 8 27 1 0 8 32 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 15 1 0 12 26 1 0 13 14 1 0 15 16 1 0 15 18 1 0 16 17 1 0 18 19 1 0 18 25 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 M END > (9287) S352594 > (9287) C27H44O5 > (9287) 448.643371582031 > (9287) > (9287) 117 > (9287) G > (9287) 2 > (9287) MyriaScreenII > (9287) http://myriascreen.com/ > (9287) O(C(=O)C)C1CC2C(C3C1C1C(CC3)(C(CC1)C(CCC(=O)OC)C)C)(CCC(C2)O)C > (9287) methyl 4-((5R)-9-acetyloxy-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11 ,15>]heptadec-14-yl)pentanoate > (9287) 5 > (9287) 3 > (9287) 7 > (9287) -6.63514852523804 > (9287) 8.45504665374756 > (9287) 5 > (9287) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -2.1400 -0.8000 0.0000 O 0 0 0 0 0 0 -1.3800 -0.3600 0.0000 C 0 0 0 0 0 0 -1.3800 0.6500 0.0000 C 0 0 0 0 0 0 -0.5000 1.1600 0.0000 C 0 0 0 0 0 0 0.3800 0.6500 0.0000 C 0 0 0 0 0 0 0.3800 -0.3600 0.0000 C 0 0 0 0 0 0 -0.5000 -0.8700 0.0000 C 0 0 0 0 0 0 -0.7400 -1.8600 0.0000 C 0 0 0 0 0 0 0.0100 -1.3800 0.0000 C 0 0 0 0 0 0 1.2600 -0.8700 0.0000 C 0 0 0 0 0 0 2.1400 -0.3600 0.0000 C 0 0 0 0 0 0 2.1400 0.6500 0.0000 C 0 0 0 0 0 0 1.2600 1.1600 0.0000 C 0 0 0 0 0 0 0.3800 1.8600 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 13 1 0 5 14 1 0 6 7 1 0 6 10 2 0 7 8 1 0 7 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (9288) S35336 > (9288) C13H20O > (9288) 192.301193237305 > (9288) > (9288) 117 > (9288) H > (9288) 2 > (9288) MyriaScreenII > (9288) http://myriascreen.com/ > (9288) O=C1CCC2(C(=CCCC2)C1(C)C)C > (9288) 1,1,4a-trimethyl-1,3,4,5,6,7,4a-heptahydronaphthalen-2-one > (9288) 1 > (9288) 4 > (9288) 0 > (9288) -4.19653558731079 > (9288) 4.1643762588501 > (9288) 1 > (9288) 0 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -0.5600 -0.3000 0.0000 N 0 0 0 0 0 0 -1.4500 0.2100 0.0000 C 0 0 0 0 0 0 -1.4500 1.2400 0.0000 C 0 0 0 0 0 0 -0.5600 1.7500 0.0000 C 0 0 0 0 0 0 0.3300 1.2400 0.0000 C 0 0 0 0 0 0 0.3300 0.2100 0.0000 C 0 0 0 0 0 0 -2.1200 -0.2300 0.0000 C 0 0 0 0 0 0 -0.5600 -1.2400 0.0000 C 0 0 0 0 0 0 0.3300 -1.7500 0.0000 C 0 0 0 0 0 0 1.2300 -1.2400 0.0000 C 0 0 0 0 0 0 2.1200 -1.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 8 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > (9289) S353426 > (9289) C9H19NO > (9289) 157.255996704102 > (9289) > (9289) 117 > (9289) A > (9289) 3 > (9289) MyriaScreenII > (9289) http://myriascreen.com/ > (9289) C1C(N(CCC1)CCCO)C > (9289) 3-(2-methylpiperidyl)propan-1-ol > (9289) 2 > (9289) 4 > (9289) 4 > (9289) -3.13527846336365 > (9289) 1.44736969470978 > (9289) 1 > (9289) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.8200 0.2100 0.0000 N 0 0 0 0 0 0 -2.9900 0.7000 0.0000 C 0 0 0 0 0 0 -2.1400 0.2100 0.0000 C 0 0 0 0 0 0 -0.1200 0.2100 0.0000 N 0 0 0 0 0 0 -0.1200 -0.6600 0.0000 C 0 0 0 0 0 0 -1.2100 -1.2900 0.0000 N 0 0 0 0 0 0 -2.1400 -0.7500 0.0000 C 0 0 0 0 0 0 -2.9900 -1.2400 0.0000 N 0 0 0 0 0 0 -3.8200 -0.7500 0.0000 C 0 0 0 0 0 0 -2.9900 1.3000 0.0000 S 0 0 0 0 0 0 -2.1400 1.7900 0.0000 C 0 0 0 0 0 0 -1.2800 1.3000 0.0000 C 0 0 0 0 0 0 -0.4300 1.7900 0.0000 C 0 0 0 0 0 0 0.4200 1.3000 0.0000 C 0 0 0 0 0 0 1.2700 1.7900 0.0000 C 0 0 0 0 0 0 2.1200 1.3000 0.0000 C 0 0 0 0 0 0 2.9700 1.7900 0.0000 C 0 0 0 0 0 0 3.8200 1.3000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 9 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 7 2 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (9290) S354139 > (9290) C13H20N4S > (9290) 264.394744873047 > (9290) > (9290) 117 > (9290) B > (9290) 3 > (9290) MyriaScreenII > (9290) http://myriascreen.com/ > (9290) n1c(c2nc[nH]c2nc1)SCCCCCCCC > (9290) 6-octylthiopurine > (9290) 4 > (9290) 4 > (9290) 8 > (9290) -4.23893070220947 > (9290) 3.37721276283264 > (9290) 0 > (9290) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 1.6100 -1.7700 0.0000 O 0 0 0 0 0 0 0.9600 -1.4000 0.0000 C 0 0 0 0 0 0 0.0200 -1.9400 0.0000 N 0 0 0 0 0 0 -0.9200 -1.4000 0.0000 C 0 0 0 0 0 0 -1.5400 -1.7600 0.0000 O 0 0 0 0 0 0 -0.9200 -0.3000 0.0000 C 0 0 0 0 0 0 0.0200 0.2400 0.0000 C 0 0 0 0 0 0 0.9600 -0.3000 0.0000 C 0 0 0 0 0 0 0.9600 0.7800 0.0000 C 0 0 0 0 0 0 0.9600 1.8700 0.0000 C 0 0 0 0 0 0 0.0200 2.4100 0.0000 C 0 0 0 0 0 0 -0.9200 1.8700 0.0000 C 0 0 0 0 0 0 -0.9200 0.7800 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 8 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (9291) S354279 > (9291) C10H15NO2 > (9291) 181.234634399414 > (9291) > (9291) 117 > (9291) C > (9291) 3 > (9291) MyriaScreenII > (9291) http://myriascreen.com/ > (9291) O=C1NC(=O)CC2(C1)CCCCC2 > (9291) 3-azaspiro[5.5]undecane-2,4-dione > (9291) 3 > (9291) 4 > (9291) 0 > (9291) -3.01862144470215 > (9291) 1.03778743743896 > (9291) 2 > (9291) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.8300 0.2200 0.0000 N 0 0 0 0 0 0 -0.9900 0.7100 0.0000 C 0 0 0 0 0 0 -0.1600 0.2200 0.0000 C 0 0 0 0 0 0 1.8300 0.2200 0.0000 N 0 0 0 0 0 0 1.8300 -0.6700 0.0000 C 0 0 0 0 0 0 0.7700 -1.2900 0.0000 N 0 0 0 0 0 0 -0.1600 -0.7500 0.0000 C 0 0 0 0 0 0 -0.9900 -1.2200 0.0000 N 0 0 0 0 0 0 -1.8300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.9900 1.3000 0.0000 S 0 0 0 0 0 0 -0.1500 1.7900 0.0000 C 0 0 0 0 0 0 0.7000 1.3000 0.0000 C 0 0 0 0 0 0 1.5400 1.7900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 9 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 7 2 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (9292) S355038 > (9292) C8H10N4S > (9292) 194.260360717773 > (9292) > (9292) 117 > (9292) D > (9292) 3 > (9292) MyriaScreenII > (9292) http://myriascreen.com/ > (9292) n1c(c2nc[nH]c2nc1)SCCC > (9292) 6-propylthiopurine > (9292) 4 > (9292) 4 > (9292) 3 > (9292) -3.08390974998474 > (9292) 0.891817569732666 > (9292) 0 > (9292) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.8200 -1.1000 0.0000 N 0 0 0 0 0 0 1.9600 -0.9400 0.0000 C 0 0 0 0 0 0 2.4600 -0.0700 0.0000 C 0 0 0 0 0 0 1.9400 0.8100 0.0000 C 0 0 0 0 0 0 0.7600 1.1000 0.0000 N 0 0 0 0 0 0 -0.1600 0.5800 0.0000 C 0 0 0 0 0 0 -0.1600 -0.5400 0.0000 C 0 0 0 0 0 0 -1.1300 -1.1000 0.0000 C 0 0 0 0 0 0 -2.1000 -0.5400 0.0000 C 0 0 0 0 0 0 -2.1000 0.5800 0.0000 C 0 0 0 0 0 0 -1.1300 1.1400 0.0000 C 0 0 0 0 0 0 -3.1400 1.2500 0.0000 C 0 0 0 0 0 0 -3.0000 -1.0800 0.0000 C 0 0 0 0 0 0 2.3000 1.4500 0.0000 O 0 0 0 0 0 0 3.1400 -0.0700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 14 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 13 1 0 10 11 2 0 10 12 1 0 M END > (9293) S355763 > (9293) C12H16N2O > (9293) 204.271926879883 > (9293) > (9293) 117 > (9293) E > (9293) 3 > (9293) MyriaScreenII > (9293) http://myriascreen.com/ > (9293) N1CC(C(Nc2c1cc(c(c2)C)C)=O)C > (9293) 3,7,8-trimethyl-3H,4H-benzo[b]1,4-diazepin-2-one > (9293) 3 > (9293) 4 > (9293) 0 > (9293) -3.79881644248962 > (9293) 3.34615468978882 > (9293) 1 > (9293) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 -1.1100 1.2300 0.0000 O 0 0 0 0 0 0 -0.4100 0.8200 0.0000 C 0 0 0 0 0 0 -0.4100 -0.0900 0.0000 C 0 0 0 0 0 0 0.5200 -0.6200 0.0000 N 0 0 0 0 0 0 1.4800 -0.0600 0.0000 C 0 0 0 0 0 0 2.1600 -0.4500 0.0000 O 0 0 0 0 0 0 1.4800 0.8200 0.0000 N 0 0 0 0 0 0 -1.4300 0.1900 0.0000 C 0 0 0 0 0 0 -2.1600 -0.5500 0.0000 C 0 0 0 0 0 0 -1.4800 -1.2300 0.0000 C 0 0 0 0 0 0 -0.4100 -0.9700 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 7 1 0 3 4 1 0 3 8 1 0 3 11 1 0 4 5 1 0 5 6 2 0 5 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > (9294) S355909 > (9294) C7H10N2O2 > (9294) 154.168685913086 > (9294) > (9294) 117 > (9294) F > (9294) 3 > (9294) MyriaScreenII > (9294) http://myriascreen.com/ > (9294) O=C1C2(NC(=O)N1)CCCC2 > (9294) 2,4-diazaspiro[4.4]nonane-1,3-dione > (9294) 4 > (9294) 4 > (9294) 0 > (9294) -2.42755150794983 > (9294) -0.162853002548218 > (9294) 2 > (9294) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 14 0 0 0 0 0 0 0 0999 V2000 -0.8400 1.1400 0.0000 C 0 0 0 0 0 0 0.1600 0.5600 0.0000 C 0 0 0 0 0 0 0.1600 -0.6000 0.0000 C 0 0 0 0 0 0 -0.8400 -1.1800 0.0000 C 0 0 0 0 0 0 -1.8400 -0.6000 0.0000 C 0 0 0 0 0 0 -1.8400 0.5600 0.0000 C 0 0 0 0 0 0 -2.5900 1.1300 0.0000 C 0 0 0 0 0 0 -2.6300 -1.0800 0.0000 C 0 0 0 0 0 0 -0.8400 -2.1300 0.0000 C 0 0 0 0 0 0 0.1500 -2.7000 0.0000 N 0 0 0 0 0 0 0.9700 -1.0700 0.0000 C 0 0 0 0 0 0 0.9700 1.0300 0.0000 C 0 0 0 0 0 0 -0.8400 2.1300 0.0000 C 0 0 0 0 0 0 0.1500 2.7000 0.0000 N 0 0 0 0 0 0 2.5500 -0.4200 0.0000 Cl 0 0 0 0 0 0 2.6300 0.4500 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 13 1 0 2 3 2 0 2 12 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 8 1 0 6 7 1 0 9 10 1 0 13 14 1 0 M END > (9295) S355933 > (9295) C12H22Cl2N2 > (9295) 265.225555419922 > (9295) > (9295) 117 > (9295) G > (9295) 3 > (9295) MyriaScreenII > (9295) http://myriascreen.com/ > (9295) c1(c(c(c(c(c1C)C)CN)C)C)CN.Cl.Cl > (9295) > (9295) 2 > (9295) 4 > (9295) 0 > (9295) -4.13460063934326 > (9295) 3.81775331497192 > (9295) 0 > (9295) 4 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 0.5000 -0.7300 0.0000 N 0 0 0 0 0 0 -0.3900 -0.2200 0.0000 C 0 0 0 0 0 0 -0.3900 0.8200 0.0000 C 0 0 0 0 0 0 -1.2900 1.3400 0.0000 C 0 0 0 0 0 0 -2.2000 0.8200 0.0000 C 0 0 0 0 0 0 -2.2000 -0.2200 0.0000 C 0 0 0 0 0 0 -1.2900 -0.7400 0.0000 C 0 0 0 0 0 0 -1.2900 -1.3800 0.0000 C 0 0 0 0 0 0 1.5200 0.8200 0.0000 C 0 0 0 0 0 0 1.5200 -0.1400 0.0000 C 0 0 0 0 0 0 2.2000 -0.5300 0.0000 C 0 0 0 0 0 0 2.0700 1.3800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 9 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 10 1 0 9 12 1 0 10 11 1 0 M END > (9296) S356670 > (9296) C11H15N > (9296) 161.246841430664 > (9296) > (9296) 117 > (9296) H > (9296) 3 > (9296) MyriaScreenII > (9296) http://myriascreen.com/ > (9296) N1C(C(c2c1c(ccc2)C)C)C > (9296) 2,3,7-trimethylindoline > (9296) 1 > (9296) 4 > (9296) 0 > (9296) -3.78683948516846 > (9296) 3.57111144065857 > (9296) 0 > (9296) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -3.5800 -2.0000 0.0000 O 0 0 0 0 0 0 -2.8000 -1.5500 0.0000 C 0 0 0 0 0 0 -1.9500 -2.0400 0.0000 C 0 0 0 0 0 0 -1.1000 -1.5500 0.0000 C 0 0 0 0 0 0 -1.1000 -0.5700 0.0000 C 0 0 0 0 0 0 -0.2500 -0.0800 0.0000 C 0 0 0 0 0 0 0.5900 -0.5700 0.0000 C 0 0 0 0 0 0 0.5900 -1.5600 0.0000 C 0 0 0 0 0 0 -0.2500 -2.0400 0.0000 C 0 0 0 0 0 0 1.4400 -0.0800 0.0000 C 0 0 0 0 0 0 1.4400 0.8900 0.0000 C 0 0 0 0 0 0 0.5900 1.3900 0.0000 C 0 0 0 0 0 0 -0.2500 0.8900 0.0000 C 0 0 0 0 0 0 -0.4700 1.0100 0.0000 O 0 0 0 0 0 0 2.4600 1.4700 0.0000 C 0 0 0 0 0 0 2.4600 2.0400 0.0000 O 0 0 0 0 0 0 3.5800 0.8300 0.0000 C 0 0 0 0 0 0 3.5800 -0.0800 0.0000 C 0 0 0 0 0 0 1.4400 1.8900 0.0000 C 0 0 0 0 0 0 -1.9500 -0.0800 0.0000 C 0 0 0 0 0 0 -2.8000 -0.5700 0.0000 C 0 0 0 0 0 0 -1.1000 0.1300 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 20 1 0 5 22 1 0 6 7 1 0 6 13 1 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 10 18 1 0 11 12 1 0 11 15 1 0 11 19 1 0 12 13 1 0 13 14 2 0 15 16 2 0 15 17 1 0 17 18 1 0 20 21 2 0 M END > (9297) S357979 > (9297) C19H22O3 > (9297) 298.381866455078 > (9297) > (9297) 117 > (9297) A > (9297) 4 > (9297) MyriaScreenII > (9297) http://myriascreen.com/ > (9297) O=C1C=C2C(C3C(CC2)C2C(CC3=O)(C(=O)CC2)C)(C=C1)C > (9297) 2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadeca-3,6-diene-5,14,17-trio ne > (9297) 3 > (9297) 4 > (9297) 0 > (9297) -4.41824674606323 > (9297) 3.34905529022217 > (9297) 3 > (9297) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.0200 0.0000 N 0 0 0 0 0 0 -0.8900 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8900 0.5300 0.0000 C 0 0 0 0 0 0 0.0000 1.0400 0.0000 C 0 0 0 0 0 0 0.8900 0.5300 0.0000 C 0 0 0 0 0 0 0.8900 -0.5100 0.0000 C 0 0 0 0 0 0 0.0000 1.8900 0.0000 N 0 0 0 0 0 0 0.0000 2.5500 0.0000 C 0 0 0 0 0 0 -0.8900 3.0700 0.0000 C 0 0 0 0 0 0 -0.8900 4.1000 0.0000 C 0 0 0 0 0 0 0.0000 4.6100 0.0000 C 0 0 0 0 0 0 0.8900 4.1000 0.0000 C 0 0 0 0 0 0 0.8900 3.0700 0.0000 C 0 0 0 0 0 0 0.6000 -1.8900 0.0000 C 0 0 0 0 0 0 1.4400 -1.5600 0.0000 C 0 0 0 0 0 0 1.6000 -2.5700 0.0000 C 0 0 0 0 0 0 2.5700 -2.9400 0.0000 C 0 0 0 0 0 0 3.3600 -2.2900 0.0000 C 0 0 0 0 0 0 3.2000 -1.2700 0.0000 C 0 0 0 0 0 0 2.2300 -0.9100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 14 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (9298) S357995 > (9298) C18H22N2 > (9298) 266.386169433594 > (9298) > (9298) 117 > (9298) B > (9298) 4 > (9298) MyriaScreenII > (9298) http://myriascreen.com/ > (9298) N1(CCC(CC1)Nc1ccccc1)Cc1ccccc1 > (9298) phenyl[1-benzyl(4-piperidyl)]amine > (9298) 2 > (9298) 4 > (9298) 1 > (9298) -4.61656093597412 > (9298) 4.36113786697388 > (9298) 0 > (9298) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -3.9300 1.7400 0.0000 Cl 0 0 0 0 0 0 -2.7900 1.7400 0.0000 C 0 0 0 0 0 0 -2.2900 0.8600 0.0000 C 0 0 0 0 0 0 -1.2700 0.8600 0.0000 C 0 0 0 0 0 0 -0.7600 1.7400 0.0000 C 0 0 0 0 0 0 -1.2700 2.6200 0.0000 C 0 0 0 0 0 0 -2.2900 2.6200 0.0000 C 0 0 0 0 0 0 -0.1400 1.7400 0.0000 N 0 0 0 0 0 0 0.4400 1.1600 0.0000 C 0 0 0 0 0 0 1.3200 0.6400 0.0000 C 0 0 0 0 0 0 1.3200 -0.3700 0.0000 C 0 0 0 0 0 0 0.4400 -0.8800 0.0000 N 0 0 0 0 0 0 -0.4300 -0.3700 0.0000 C 0 0 0 0 0 0 -0.4300 0.6400 0.0000 C 0 0 0 0 0 0 0.4400 -1.7400 0.0000 C 0 0 0 0 0 0 -1.0000 -1.7400 0.0000 C 0 0 0 0 0 0 -1.5100 -0.8500 0.0000 C 0 0 0 0 0 0 -2.5300 -0.8500 0.0000 C 0 0 0 0 0 0 -3.0400 -1.7400 0.0000 C 0 0 0 0 0 0 -2.5300 -2.6200 0.0000 C 0 0 0 0 0 0 -1.5100 -2.6200 0.0000 C 0 0 0 0 0 0 1.0000 1.7200 0.0000 C 0 0 0 0 0 0 2.0300 1.7200 0.0000 N 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 14 1 0 9 22 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 3 0 M END > (9299) S358274 > (9299) C19H20ClN3 > (9299) 325.840728759766 > (9299) > (9299) 117 > (9299) C > (9299) 4 > (9299) MyriaScreenII > (9299) http://myriascreen.com/ > (9299) Clc1ccc(cc1)NC1(CCN(CC1)Cc1ccccc1)C#N > (9299) 4-[(4-chlorophenyl)amino]-1-benzylpiperidine-4-carbonitrile > (9299) 3 > (9299) 4 > (9299) 1 > (9299) -4.69856834411621 > (9299) 4.0432505607605 > (9299) 0 > (9299) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.7800 -0.5000 0.0000 N 0 0 0 0 0 0 0.0700 0.0000 0.0000 C 0 0 0 0 0 0 0.0700 0.9900 0.0000 C 0 0 0 0 0 0 -0.7800 1.4900 0.0000 C 0 0 0 0 0 0 -1.6400 0.9900 0.0000 C 0 0 0 0 0 0 -1.6400 0.0000 0.0000 C 0 0 0 0 0 0 -1.4900 2.2000 0.0000 N 0 0 0 0 0 0 -2.4900 2.2000 0.0000 C 0 0 0 0 0 0 -0.0900 2.1500 0.0000 C 0 0 0 0 0 0 0.9100 2.1500 0.0000 N 0 0 0 0 0 0 -0.7800 -1.3400 0.0000 C 0 0 0 0 0 0 -2.0700 -1.3400 0.0000 C 0 0 0 0 0 0 -2.5600 -0.4700 0.0000 C 0 0 0 0 0 0 -3.5600 -0.4700 0.0000 C 0 0 0 0 0 0 -4.0500 -1.3400 0.0000 C 0 0 0 0 0 0 -3.5600 -2.2000 0.0000 C 0 0 0 0 0 0 -2.5600 -2.2000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 11 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 4 9 1 0 5 6 1 0 7 8 1 0 9 10 3 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (9300) S358339 > (9300) C14H19N3 > (9300) 229.325073242188 > (9300) > (9300) 117 > (9300) D > (9300) 4 > (9300) MyriaScreenII > (9300) http://myriascreen.com/ > (9300) N1(CCC(CC1)(NC)C#N)Cc1ccccc1 > (9300) 4-(methylamino)-1-benzylpiperidine-4-carbonitrile > (9300) 3 > (9300) 4 > (9300) 1 > (9300) -3.46645259857178 > (9300) 1.34827363491058 > (9300) 0 > (9300) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -1.1500 -0.9400 0.0000 C 0 0 0 0 0 0 -0.3100 -0.4600 0.0000 C 0 0 0 0 0 0 0.6400 -1.0000 0.0000 C 0 0 0 0 0 0 1.5800 -0.4600 0.0000 C 0 0 0 0 0 0 1.5800 0.6400 0.0000 C 0 0 0 0 0 0 0.6400 1.1800 0.0000 C 0 0 0 0 0 0 -0.3100 0.6400 0.0000 C 0 0 0 0 0 0 -1.1700 1.1300 0.0000 N 0 0 0 0 0 0 -2.1200 0.5800 0.0000 O 0 0 0 0 0 0 -1.1700 2.2200 0.0000 O 0 0 0 0 0 0 0.6400 1.9600 0.0000 C 0 0 0 0 0 0 2.3100 1.0600 0.0000 C 0 0 0 0 0 0 2.3000 -0.8700 0.0000 C 0 0 0 0 0 0 0.6400 -1.6700 0.0000 N 0 0 0 0 0 0 1.5900 -2.2200 0.0000 O 0 0 0 0 0 0 -0.3000 -2.2200 0.0000 O 0 0 0 0 0 0 -2.3100 -0.8700 0.0000 C 0 0 0 0 0 0 -1.1500 0.0100 0.0000 C 0 0 0 0 0 0 -1.1500 -1.8200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 14 1 0 4 5 2 0 4 13 1 0 5 6 1 0 5 12 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 1 0 8 10 2 0 14 15 1 0 14 16 2 0 M CHG 4 8 1 9 -1 14 1 15 -1 M END > (9301) S359165 > (9301) C13H18N2O4 > (9301) 266.296997070313 > (9301) > (9301) 117 > (9301) E > (9301) 4 > (9301) MyriaScreenII > (9301) http://myriascreen.com/ > (9301) C(c1c(c(c(c(c1[N+]([O-])=O)C)C)C)[N+]([O-])=O)(C)(C)C > (9301) 4-(tert-butyl)-1,2,6-trimethyl-3,5-dinitrobenzene > (9301) 6 > (9301) 4 > (9301) 0 > (9301) -4.57378196716309 > (9301) 4.87549924850464 > (9301) 4 > (9301) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -3.3700 0.9400 0.0000 C 0 0 0 0 0 0 -3.3700 1.7700 0.0000 O 0 0 0 0 0 0 -4.3200 0.9400 0.0000 O 0 0 0 0 0 0 -2.3600 1.5900 0.0000 C 0 0 0 0 0 0 -1.4800 0.9100 0.0000 C 0 0 0 0 0 0 -0.5300 0.9100 0.0000 S 0 0 0 0 0 0 0.2800 0.0900 0.0000 C 0 0 0 0 0 0 -0.5400 -0.3800 0.0000 C 0 0 0 0 0 0 -0.5400 -1.3300 0.0000 C 0 0 0 0 0 0 0.2800 -1.8000 0.0000 C 0 0 0 0 0 0 1.1000 -1.3300 0.0000 C 0 0 0 0 0 0 1.1000 -0.3800 0.0000 C 0 0 0 0 0 0 0.7900 0.9700 0.0000 S 0 0 0 0 0 0 1.7400 0.9700 0.0000 C 0 0 0 0 0 0 2.2200 1.7900 0.0000 C 0 0 0 0 0 0 3.3700 0.9700 0.0000 C 0 0 0 0 0 0 3.3700 1.8000 0.0000 O 0 0 0 0 0 0 4.3200 0.9700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 7 13 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 M END > (9302) S359831 > (9302) C12H20O4S2 > (9302) 292.42041015625 > (9302) > (9302) 117 > (9302) F > (9302) 4 > (9302) MyriaScreenII > (9302) http://myriascreen.com/ > (9302) C(=O)(O)CCSC1(CCCCC1)SCCC(=O)O > (9302) 3-[(2-carboxyethylthio)cyclohexylthio]propanoic acid > (9302) 4 > (9302) 4 > (9302) 10 > (9302) -4.10407018661499 > (9302) 3.66808104515076 > (9302) 4 > (9302) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 12 0 0 0 0 0 0 0 0999 V2000 0.3600 0.3900 0.0000 C 0 0 0 0 0 0 1.2100 0.3900 0.0000 C 0 0 0 0 0 0 1.2100 1.0900 0.0000 O 0 0 0 0 0 0 2.0300 0.3900 0.0000 O 0 0 0 0 0 0 2.4400 1.1000 0.0000 C 0 0 0 0 0 0 3.2600 1.1000 0.0000 C 0 0 0 0 0 0 -1.1800 0.3900 0.0000 C 0 0 0 0 0 0 -2.6400 -0.3200 0.0000 C 0 0 0 0 0 0 -2.4000 -1.1000 0.0000 C 0 0 0 0 0 0 -3.2600 0.7600 0.0000 C 0 0 0 0 0 0 -1.1800 -0.8500 0.0000 C 0 0 0 0 0 0 0.3600 -0.3000 0.0000 C 0 0 0 0 0 0 1.0700 -0.7200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 7 2 0 1 12 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 1 0 12 13 3 0 M END > (9303) S36057 > (9303) C10H15NO2 > (9303) 181.234634399414 > (9303) > (9303) 117 > (9303) G > (9303) 4 > (9303) MyriaScreenII > (9303) http://myriascreen.com/ > (9303) C(/C(=O)OCC)(=C(/C(C)C)C)C#N > (9303) ethyl (2Z)-2-cyano-3,4-dimethylpent-2-enoate > (9303) 3 > (9303) 4 > (9303) 4 > (9303) -3.54500961303711 > (9303) 2.4599928855896 > (9303) 2 > (9303) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.8000 -0.2000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.7400 0.0000 C 0 0 0 0 0 0 0.0500 -0.2100 0.0000 C 0 0 0 0 0 0 0.9700 -0.7400 0.0000 N 0 0 0 0 0 0 1.9000 -0.2100 0.0000 C 0 0 0 0 0 0 1.9000 0.8500 0.0000 C 0 0 0 0 0 0 0.9700 1.3900 0.0000 N 0 0 0 0 0 0 0.0500 0.8500 0.0000 C 0 0 0 0 0 0 -0.8700 1.3900 0.0000 N 0 0 0 0 0 0 -1.8000 0.8500 0.0000 C 0 0 0 0 0 0 -2.6200 1.3300 0.0000 S 0 0 0 0 0 0 2.6200 1.2700 0.0000 O 0 0 0 0 0 0 2.6200 -0.6300 0.0000 C 0 0 0 0 0 0 -0.8700 -1.3900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 10 1 0 2 3 1 0 2 14 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 5 13 1 0 6 7 2 0 6 12 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 M END > (9304) S360651 > (9304) C7H6N4O2S > (9304) 210.216400146484 > (9304) > (9304) 117 > (9304) H > (9304) 4 > (9304) MyriaScreenII > (9304) http://myriascreen.com/ > (9304) n1c(c2nc(c(nc2nc1S)O)C)O > (9304) 6-methyl-2-sulfanylpteridine-4,7-diol > (9304) 6 > (9304) 4 > (9304) 3 > (9304) -2.01656436920166 > (9304) -2.02366423606873 > (9304) 2 > (9304) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -1.1300 1.6900 0.0000 O 0 0 0 0 0 0 -0.7600 1.0200 0.0000 C 0 0 0 0 0 0 -0.7600 0.1100 0.0000 C 0 0 0 0 0 0 0.1100 -0.3900 0.0000 N 0 0 0 0 0 0 1.0600 0.1500 0.0000 C 0 0 0 0 0 0 1.7100 -0.2600 0.0000 O 0 0 0 0 0 0 1.0600 1.0200 0.0000 N 0 0 0 0 0 0 0.1100 -1.1900 0.0000 C 0 0 0 0 0 0 0.9800 -1.6900 0.0000 O 0 0 0 0 0 0 -1.7100 0.5100 0.0000 C 0 0 0 0 0 0 -1.4100 -0.5600 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 7 1 0 3 4 1 0 3 10 1 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 M END > (9305) S361054 > (9305) C6H10N2O3 > (9305) 158.157073974609 > (9305) > (9305) 117 > (9305) A > (9305) 5 > (9305) MyriaScreenII > (9305) http://myriascreen.com/ > (9305) O=C1C(N(C(=O)N1)CO)(C)C > (9305) 1-(hydroxymethyl)-5,5-dimethyl-1,3-diazolidine-2,4-dione > (9305) 5 > (9305) 4 > (9305) 2 > (9305) -2.01653838157654 > (9305) -1.55781006813049 > (9305) 3 > (9305) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 3.0700 -0.0100 0.0000 F 0 0 0 0 0 0 2.2700 -0.0100 0.0000 C 0 0 0 0 0 0 1.7700 -0.8500 0.0000 C 0 0 0 0 0 0 0.8000 -0.8500 0.0000 C 0 0 0 0 0 0 0.3100 0.0000 0.0000 C 0 0 0 0 0 0 -1.1100 0.0000 0.0000 C 0 0 0 0 0 0 -1.6100 -0.8500 0.0000 C 0 0 0 0 0 0 -2.5900 -0.8500 0.0000 C 0 0 0 0 0 0 -3.0700 0.0000 0.0000 C 0 0 0 0 0 0 -2.5900 0.8500 0.0000 C 0 0 0 0 0 0 -1.6100 0.8500 0.0000 C 0 0 0 0 0 0 -0.3100 0.6000 0.0000 O 0 0 0 0 0 0 0.8000 0.8500 0.0000 C 0 0 0 0 0 0 1.7700 0.8500 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 14 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 13 2 0 6 7 1 0 6 11 1 0 6 12 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 13 14 1 0 M END > (9306) S362115 > (9306) C12H15FO > (9306) 194.248901367188 > (9306) > (9306) 117 > (9306) B > (9306) 5 > (9306) MyriaScreenII > (9306) http://myriascreen.com/ > (9306) Fc1ccc(C2(CCCCC2)O)cc1 > (9306) 1-(4-fluorophenyl)cyclohexan-1-ol > (9306) 1 > (9306) 4 > (9306) 1 > (9306) -3.90784239768982 > (9306) 3.74610877037048 > (9306) 1 > (9306) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 -0.4800 1.2600 0.0000 N 0 0 0 0 0 0 0.3500 0.7800 0.0000 C 0 0 0 0 0 0 0.3500 -0.1800 0.0000 N 0 0 0 0 0 0 1.2200 -0.5900 0.0000 N 0 0 0 0 0 0 2.1500 -0.0500 0.0000 N 0 0 0 0 0 0 2.1500 0.7800 0.0000 N 0 0 0 0 0 0 -0.4800 -0.6700 0.0000 C 0 0 0 0 0 0 -1.3200 -0.1800 0.0000 C 0 0 0 0 0 0 -1.3200 0.7800 0.0000 C 0 0 0 0 0 0 -2.1500 1.2600 0.0000 C 0 0 0 0 0 0 -0.4800 -1.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 2 0 2 3 1 0 2 6 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 M END > (9307) S362581 > (9307) C5H5N5O > (9307) 151.127807617188 > (9307) > (9307) 117 > (9307) C > (9307) 5 > (9307) MyriaScreenII > (9307) http://myriascreen.com/ > (9307) n1c(cc(n2nnnc12)O)C > (9307) 7-methyl-4-hydro-1,2,3,4-tetraazolo[1,5-a]pyrimidin-5-ol > (9307) 6 > (9307) 4 > (9307) 1 > (9307) -2.34890818595886 > (9307) -0.448527634143829 > (9307) 1 > (9307) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.6200 -0.6500 0.0000 N 0 0 0 0 0 0 -0.7700 -0.1600 0.0000 C 0 0 0 0 0 0 -0.7700 0.8200 0.0000 C 0 0 0 0 0 0 -1.6200 1.3100 0.0000 C 0 0 0 0 0 0 -2.4700 0.8200 0.0000 C 0 0 0 0 0 0 -2.4700 -0.1600 0.0000 C 0 0 0 0 0 0 -0.1500 1.1800 0.0000 O 0 0 0 0 0 0 -0.1500 -0.5200 0.0000 C 0 0 0 0 0 0 0.8800 -0.5200 0.0000 N 0 0 0 0 0 0 1.3300 0.2600 0.0000 C 0 0 0 0 0 0 2.4700 0.2600 0.0000 C 0 0 0 0 0 0 2.4700 -1.3100 0.0000 C 0 0 0 0 0 0 1.3400 -1.3100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 8 1 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (9308) S362743 > (9308) C10H14N2O > (9308) 178.234039306641 > (9308) > (9308) 117 > (9308) D > (9308) 5 > (9308) MyriaScreenII > (9308) http://myriascreen.com/ > (9308) n1cccc(c1CN1CCCC1)O > (9308) 2-(pyrrolidinylmethyl)pyridin-3-ol > (9308) 3 > (9308) 4 > (9308) 2 > (9308) -3.02047324180603 > (9308) 1.09884631633759 > (9308) 1 > (9308) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.5300 -2.4900 0.0000 O 0 0 0 0 0 0 -2.8200 -2.0800 0.0000 C 0 0 0 0 0 0 -1.9800 -2.5600 0.0000 C 0 0 0 0 0 0 -1.1400 -2.0800 0.0000 C 0 0 0 0 0 0 -1.1400 -1.1100 0.0000 C 0 0 0 0 0 0 -0.2900 -0.6200 0.0000 C 0 0 0 0 0 0 0.5500 -1.1000 0.0000 C 0 0 0 0 0 0 0.5500 -2.0800 0.0000 C 0 0 0 0 0 0 -0.2900 -2.5600 0.0000 C 0 0 0 0 0 0 1.3900 -0.6200 0.0000 C 0 0 0 0 0 0 1.3900 0.3500 0.0000 C 0 0 0 0 0 0 0.5500 0.8400 0.0000 C 0 0 0 0 0 0 -0.2900 0.3500 0.0000 C 0 0 0 0 0 0 -0.7000 0.5900 0.0000 O 0 0 0 0 0 0 2.3900 0.9300 0.0000 C 0 0 0 0 0 0 2.3900 1.7100 0.0000 C 0 0 0 0 0 0 2.3900 2.5600 0.0000 O 0 0 0 0 0 0 3.4900 1.7100 0.0000 C 0 0 0 0 0 0 3.5300 0.2600 0.0000 C 0 0 0 0 0 0 3.5300 -0.6200 0.0000 C 0 0 0 0 0 0 1.3900 1.2000 0.0000 C 0 0 0 0 0 0 -1.9800 -0.6200 0.0000 C 0 0 0 0 0 0 -2.8200 -1.1100 0.0000 C 0 0 0 0 0 0 -1.1400 -0.3800 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 23 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 22 1 0 5 24 1 0 6 7 1 0 6 13 1 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 10 20 1 0 11 12 1 0 11 15 1 0 11 21 1 0 12 13 1 0 13 14 2 0 15 16 1 0 15 19 1 0 16 17 2 0 16 18 1 0 19 20 1 0 22 23 1 0 M END > (9309) S362999 > (9309) C21H28O3 > (9309) 328.451507568359 > (9309) > (9309) 117 > (9309) E > (9309) 5 > (9309) MyriaScreenII > (9309) http://myriascreen.com/ > (9309) O=C1C=C2C(C3C(CC2)C2C(CC3=O)(C(C(=O)C)CC2)C)(CC1)C > (9309) 14-acetyl-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-6- ene > (9309) 3 > (9309) 4 > (9309) 1 > (9309) -4.74667692184448 > (9309) 3.83174562454224 > (9309) 3 > (9309) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -0.3600 0.1300 0.0000 N 0 0 0 0 0 0 -1.2900 0.6700 0.0000 C 0 0 0 0 0 0 -1.2900 1.7300 0.0000 C 0 0 0 0 0 0 -0.3600 2.2600 0.0000 N 0 0 0 0 0 0 0.5700 1.7300 0.0000 C 0 0 0 0 0 0 0.5700 0.6700 0.0000 C 0 0 0 0 0 0 1.2900 0.2500 0.0000 C 0 0 0 0 0 0 -0.3600 -0.6700 0.0000 C 0 0 0 0 0 0 0.5700 -1.2100 0.0000 C 0 0 0 0 0 0 0.5700 -2.2800 0.0000 C 0 0 0 0 0 0 -0.3600 -2.8100 0.0000 C 0 0 0 0 0 0 -1.2900 -2.2800 0.0000 C 0 0 0 0 0 0 -1.2900 -1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 8 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 M END > (9310) S363758 > (9310) C11H16N2 > (9310) 176.261520385742 > (9310) > (9310) 117 > (9310) F > (9310) 5 > (9310) MyriaScreenII > (9310) http://myriascreen.com/ > (9310) N1(CCNCC1C)c1ccccc1 > (9310) 2-methyl-1-phenylpiperazine > (9310) 2 > (9310) 4 > (9310) 0 > (9310) -3.39785051345825 > (9310) 1.90084278583527 > (9310) 0 > (9310) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 1.1500 1.1200 0.0000 N 0 0 0 0 0 0 1.6300 1.9600 0.0000 C 0 0 0 0 0 0 2.5900 1.9600 0.0000 C 0 0 0 0 0 0 3.0700 1.1200 0.0000 O 0 0 0 0 0 0 2.5900 0.2900 0.0000 C 0 0 0 0 0 0 1.6300 0.2900 0.0000 C 0 0 0 0 0 0 -0.5700 1.1200 0.0000 C 0 0 0 0 0 0 -0.5700 -0.0300 0.0000 C 0 0 0 0 0 0 -1.4100 -0.5200 0.0000 C 0 0 0 0 0 0 -1.4100 -1.4800 0.0000 C 0 0 0 0 0 0 -2.2400 -1.9600 0.0000 C 0 0 0 0 0 0 -3.0700 -1.4800 0.0000 C 0 0 0 0 0 0 -3.0700 -0.5200 0.0000 C 0 0 0 0 0 0 -2.2400 -0.0300 0.0000 C 0 0 0 0 0 0 -0.5700 -1.9600 0.0000 C 0 0 0 0 0 0 0.2600 -1.4800 0.0000 C 0 0 0 0 0 0 0.2600 -0.5200 0.0000 C 0 0 0 0 0 0 0.9200 -0.1500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 7 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 17 2 0 9 10 2 0 9 14 1 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 2 0 16 17 1 0 17 18 1 0 M END > (9311) S363952 > (9311) C15H17NO2 > (9311) 243.305526733398 > (9311) > (9311) 117 > (9311) G > (9311) 5 > (9311) MyriaScreenII > (9311) http://myriascreen.com/ > (9311) N1(CCOCC1)Cc1c2c(cccc2)ccc1O > (9311) 1-(morpholin-4-ylmethyl)naphthalen-2-ol > (9311) 3 > (9311) 4 > (9311) 2 > (9311) -3.88303542137146 > (9311) 2.5705463886261 > (9311) 2 > (9311) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 2.2100 0.9000 0.0000 O 0 0 0 0 0 0 1.5100 0.4900 0.0000 C 0 0 0 0 0 0 0.5800 1.0400 0.0000 C 0 0 0 0 0 0 -0.3600 0.5000 0.0000 C 0 0 0 0 0 0 -1.2900 1.0400 0.0000 C 0 0 0 0 0 0 -2.2200 0.4900 0.0000 C 0 0 0 0 0 0 -2.2200 -0.5800 0.0000 C 0 0 0 0 0 0 -1.2900 -1.1200 0.0000 C 0 0 0 0 0 0 -0.3600 -0.5800 0.0000 C 0 0 0 0 0 0 0.5800 -1.1200 0.0000 C 0 0 0 0 0 0 1.5100 -0.5800 0.0000 C 0 0 0 0 0 0 2.2200 -0.9900 0.0000 C 0 0 0 0 0 0 -1.9000 -1.6800 0.0000 C 0 0 0 0 0 0 -0.6900 -1.7200 0.0000 C 0 0 0 0 0 0 -2.0000 1.7200 0.0000 C 0 0 0 0 0 0 -0.6800 1.6500 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 1 0 8 14 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (9312) S364363 > (9312) C15H26O > (9312) 222.370834350586 > (9312) > (9312) 117 > (9312) H > (9312) 5 > (9312) MyriaScreenII > (9312) http://myriascreen.com/ > (9312) O=C1CC2C(CCC(C2CC1C)(C)C)(C)C > (9312) 4,7,7,10,10-pentamethylbicyclo[4.4.0]decan-3-one > (9312) 1 > (9312) 4 > (9312) 0 > (9312) -4.74783277511597 > (9312) 5.4142541885376 > (9312) 1 > (9312) 0 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -1.3900 -1.4900 0.0000 N 0 0 0 0 0 0 -2.3200 -0.9500 0.0000 C 0 0 0 0 0 0 -2.3200 0.1200 0.0000 C 0 0 0 0 0 0 -1.3900 0.6600 0.0000 C 0 0 0 0 0 0 -0.4600 0.1200 0.0000 C 0 0 0 0 0 0 -0.4600 -0.9500 0.0000 C 0 0 0 0 0 0 -1.3900 1.4400 0.0000 C 0 0 0 0 0 0 -0.4600 1.9800 0.0000 N 0 0 0 0 0 0 0.4700 1.4400 0.0000 C 0 0 0 0 0 0 1.3900 1.9800 0.0000 C 0 0 0 0 0 0 2.3200 1.4400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > (9313) S364630 > (9313) C8H19N3 > (9313) 157.259078979492 > (9313) > (9313) 117 > (9313) A > (9313) 6 > (9313) MyriaScreenII > (9313) http://myriascreen.com/ > (9313) N1CCC(CC1)CNCCN > (9313) (2-aminoethyl)(4-piperidylmethyl)amine > (9313) 3 > (9313) 4 > (9313) 4 > (9313) -2.28381705284119 > (9313) -0.836250901222229 > (9313) 0 > (9313) 4 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -2.2600 -0.7500 0.0000 N 0 0 0 0 0 0 -1.4000 -0.2600 0.0000 C 0 0 0 0 0 0 -1.4000 0.7300 0.0000 C 0 0 0 0 0 0 -2.2600 1.2300 0.0000 C 0 0 0 0 0 0 -3.1200 0.7300 0.0000 C 0 0 0 0 0 0 -3.1200 -0.2600 0.0000 C 0 0 0 0 0 0 -0.6100 1.2200 0.0000 C 0 0 0 0 0 0 0.5200 1.2400 0.0000 N 0 0 0 0 0 0 1.3100 0.5500 0.0000 C 0 0 0 0 0 0 1.3100 -0.1900 0.0000 N 0 0 0 0 0 0 2.2400 -0.7300 0.0000 N 0 0 0 0 0 0 3.1200 -0.2200 0.0000 C 0 0 0 0 0 0 3.1200 0.5500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 2 0 M END > (9314) S364754 > (9314) C8H9N5 > (9314) 175.193161010742 > (9314) > (9314) 117 > (9314) B > (9314) 6 > (9314) MyriaScreenII > (9314) http://myriascreen.com/ > (9314) n1cccc(c1)CNc1n[nH]cn1 > (9314) (3-pyridylmethyl)-1,2,4-triazol-3-ylamine > (9314) 5 > (9314) 4 > (9314) 2 > (9314) -2.37139654159546 > (9314) -0.664565026760101 > (9314) 0 > (9314) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -1.2200 -0.7600 0.0000 N 0 0 0 0 0 0 -2.1700 -0.2000 0.0000 C 0 0 0 0 0 0 -2.1700 0.7800 0.0000 C 0 0 0 0 0 0 -0.2600 0.7800 0.0000 N 0 0 0 0 0 0 -0.2600 -0.2000 0.0000 C 0 0 0 0 0 0 0.5000 -0.2000 0.0000 C 0 0 0 0 0 0 0.5000 0.7800 0.0000 N 0 0 0 0 0 0 2.3200 0.7800 0.0000 C 0 0 0 0 0 0 2.3200 -0.2000 0.0000 C 0 0 0 0 0 0 1.4100 -0.7300 0.0000 N 0 0 0 0 0 0 3.1700 -0.7000 0.0000 C 0 0 0 0 0 0 4.0200 -0.2100 0.0000 C 0 0 0 0 0 0 4.0200 0.7800 0.0000 C 0 0 0 0 0 0 3.1700 1.2700 0.0000 C 0 0 0 0 0 0 4.6900 1.1600 0.0000 C 0 0 0 0 0 0 4.6900 -0.5900 0.0000 C 0 0 0 0 0 0 -3.0300 1.2700 0.0000 C 0 0 0 0 0 0 -3.8800 0.7800 0.0000 C 0 0 0 0 0 0 -3.8800 -0.2000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7000 0.0000 C 0 0 0 0 0 0 -4.6900 -0.6700 0.0000 C 0 0 0 0 0 0 -4.6900 1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 20 1 0 3 4 1 0 3 17 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 12 16 1 0 13 14 2 0 13 15 1 0 17 18 2 0 18 19 1 0 18 22 1 0 19 20 2 0 19 21 1 0 M END > (9315) S364975 > (9315) C18H18N4 > (9315) 290.367889404297 > (9315) > (9315) 117 > (9315) C > (9315) 6 > (9315) MyriaScreenII > (9315) http://myriascreen.com/ > (9315) [nH]1c2c(nc1c1nc3c([nH]1)cc(c(c3)C)C)cc(c(c2)C)C > (9315) 2-(5,6-dimethylbenzimidazol-2-yl)-5,6-dimethylbenzimidazole > (9315) 4 > (9315) 3 > (9315) 0 > (9315) -5.18156814575195 > (9315) 6.18511295318604 > (9315) 0 > (9315) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.7700 0.0000 C 0 0 0 0 0 0 -0.7400 0.7700 0.0000 C 0 0 0 0 0 0 -1.2500 1.6500 0.0000 C 0 0 0 0 0 0 -2.2600 1.6500 0.0000 C 0 0 0 0 0 0 -2.7700 0.7700 0.0000 C 0 0 0 0 0 0 -2.2600 -0.1100 0.0000 C 0 0 0 0 0 0 -1.2500 -0.1100 0.0000 C 0 0 0 0 0 0 0.7400 0.7700 0.0000 C 0 0 0 0 0 0 1.2500 -0.1100 0.0000 C 0 0 0 0 0 0 2.2600 -0.1100 0.0000 C 0 0 0 0 0 0 2.7700 0.7700 0.0000 C 0 0 0 0 0 0 2.2600 1.6500 0.0000 C 0 0 0 0 0 0 1.2500 1.6500 0.0000 C 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0.0000 -0.6300 0.0000 C 0 0 0 0 0 0 -0.3700 -0.6300 0.0000 F 0 0 0 0 0 0 0.3700 -0.6300 0.0000 F 0 0 0 0 0 0 0.0000 -1.6500 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 14 1 0 1 15 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 15 16 1 0 15 17 1 0 15 18 1 0 M END > (9316) S365246 > (9316) C14H11F3O > (9316) 252.235946655273 > (9316) > (9316) 117 > (9316) D > (9316) 6 > (9316) MyriaScreenII > (9316) http://myriascreen.com/ > (9316) C(c1ccccc1)(c1ccccc1)(O)C(F)(F)F > (9316) 2,2,2-trifluoro-1,1-diphenylethan-1-ol > (9316) 1 > (9316) 4 > (9316) 1 > (9316) -4.23128747940063 > (9316) 4.37500143051147 > (9316) 1 > (9316) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.3200 -1.0800 0.0000 N 0 0 0 0 0 0 -1.4200 -0.5600 0.0000 C 0 0 0 0 0 0 -1.4200 0.4700 0.0000 C 0 0 0 0 0 0 -2.3200 0.9800 0.0000 C 0 0 0 0 0 0 -3.2200 0.4700 0.0000 C 0 0 0 0 0 0 -3.2200 -0.5600 0.0000 C 0 0 0 0 0 0 -4.0000 -1.0300 0.0000 C 0 0 0 0 0 0 -0.7400 -0.9600 0.0000 C 0 0 0 0 0 0 0.7100 -0.9600 0.0000 C 0 0 0 0 0 0 0.7100 -0.1000 0.0000 O 0 0 0 0 0 0 1.5500 -0.4600 0.0000 C 0 0 0 0 0 0 1.5400 0.5800 0.0000 N 0 0 0 0 0 0 2.4300 1.1000 0.0000 C 0 0 0 0 0 0 3.3300 0.6000 0.0000 C 0 0 0 0 0 0 3.3400 -0.4400 0.0000 C 0 0 0 0 0 0 2.4500 -0.9700 0.0000 C 0 0 0 0 0 0 2.4300 1.8500 0.0000 C 0 0 0 0 0 0 -0.7400 -0.1000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 1 0 8 18 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 M END > (9317) S365882 > (9317) C14H14N2O2 > (9317) 242.277435302734 > (9317) > (9317) 117 > (9317) E > (9317) 6 > (9317) MyriaScreenII > (9317) http://myriascreen.com/ > (9317) n1c(cccc1C(C(=O)c1nc(ccc1)C)O)C > (9317) 1,2-bis(6-methyl(2-pyridyl))-2-hydroxyethan-1-one > (9317) 4 > (9317) 4 > (9317) 4 > (9317) -3.40297675132751 > (9317) 1.07201993465424 > (9317) 2 > (9317) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 16 0 0 0 0 0 0 0 0999 V2000 4.4600 -0.3300 0.0000 C 0 0 0 0 0 0 3.4600 -0.3300 0.0000 C 0 0 0 0 0 0 3.4600 -1.3400 0.0000 C 0 0 0 0 0 0 2.5200 -0.3300 0.0000 C 0 0 0 0 0 0 1.5000 0.3300 0.0000 C 0 0 0 0 0 0 0.6800 -0.2200 0.0000 C 0 0 0 0 0 0 -0.1000 0.2900 0.0000 C 0 0 0 0 0 0 -0.9800 0.3100 0.0000 N 0 0 0 0 0 0 -1.8500 0.8100 0.0000 C 0 0 0 0 0 0 -2.7200 0.3100 0.0000 C 0 0 0 0 0 0 -3.5900 0.8100 0.0000 C 0 0 0 0 0 0 -4.4600 0.3100 0.0000 N 0 0 0 0 0 0 -0.1000 1.2900 0.0000 C 0 0 0 0 0 0 -0.1000 -0.7200 0.0000 C 0 0 0 0 0 0 1.5100 -0.6700 0.0000 C 0 0 0 0 0 0 1.5100 1.3400 0.0000 C 0 0 0 0 0 0 3.4600 0.6700 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 17 1 0 4 5 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 13 1 0 7 14 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (9318) S366048 > (9318) C15H34N2 > (9318) 242.448440551758 > (9318) > (9318) 117 > (9318) F > (9318) 6 > (9318) MyriaScreenII > (9318) http://myriascreen.com/ > (9318) CC(C)(CC(CC(NCCCN)(C)C)(C)C)C > (9318) (3-aminopropyl)(1,1,3,3,5,5-hexamethylhexyl)amine > (9318) 2 > (9318) 4 > (9318) 7 > (9318) -4.40253686904907 > (9318) 4.31519412994385 > (9318) 0 > (9318) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 0.0800 -1.0000 0.0000 N 0 0 0 0 0 0 0.9800 -0.4900 0.0000 C 0 0 0 0 0 0 0.9800 0.5500 0.0000 C 0 0 0 0 0 0 0.0800 1.0800 0.0000 C 0 0 0 0 0 0 -0.8200 0.5500 0.0000 C 0 0 0 0 0 0 -0.8200 -0.4900 0.0000 C 0 0 0 0 0 0 -1.6800 -1.0800 0.0000 C 0 0 0 0 0 0 -2.5800 -0.5600 0.0000 N 0 0 0 0 0 0 -3.4800 -1.0800 0.0000 C 0 0 0 0 0 0 -2.5800 0.3400 0.0000 C 0 0 0 0 0 0 1.6800 0.9500 0.0000 O 0 0 0 0 0 0 1.6800 -0.8900 0.0000 C 0 0 0 0 0 0 2.5800 -0.3600 0.0000 N 0 0 0 0 0 0 3.4800 -0.8800 0.0000 C 0 0 0 0 0 0 3.1000 0.5400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 12 1 0 3 4 1 0 3 11 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 12 13 1 0 13 14 1 0 13 15 1 0 M END > (9319) S366870 > (9319) C11H19N3O > (9319) 209.291473388672 > (9319) > (9319) 117 > (9319) G > (9319) 6 > (9319) MyriaScreenII > (9319) http://myriascreen.com/ > (9319) n1c(ccc(c1CN(C)C)O)CN(C)C > (9319) 2,6-bis[(dimethylamino)methyl]pyridin-3-ol > (9319) 4 > (9319) 4 > (9319) 3 > (9319) -3.04743719100952 > (9319) 0.527416944503784 > (9319) 1 > (9319) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.4000 0.0000 N 0 0 0 0 0 0 -0.9000 -0.8900 0.0000 C 0 0 0 0 0 0 -0.9000 0.1500 0.0000 C 0 0 0 0 0 0 0.0000 0.6600 0.0000 C 0 0 0 0 0 0 0.9000 0.1500 0.0000 N 0 0 0 0 0 0 0.9000 -0.8900 0.0000 C 0 0 0 0 0 0 1.6000 -1.2900 0.0000 S 0 0 0 0 0 0 -0.3000 1.7400 0.0000 C 0 0 0 0 0 0 0.5300 1.1900 0.0000 C 0 0 0 0 0 0 -1.6000 -1.7400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 8 1 0 4 9 1 0 5 6 2 0 6 7 1 0 M END > (9320) S369489 > (9320) C7H12N2S > (9320) 156.251754760742 > (9320) > (9320) 117 > (9320) H > (9320) 6 > (9320) MyriaScreenII > (9320) http://myriascreen.com/ > (9320) N1=C(CC(N=C1S)(C)C)C > (9320) 4,6,6-trimethyl-5,6-dihydropyrimidine-2-thiol > (9320) 2 > (9320) 4 > (9320) 1 > (9320) -3.56789064407349 > (9320) 3.03372168540955 > (9320) 0 > (9320) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 23 0 0 0 0 0 0 0 0999 V2000 0.0000 3.3500 0.0000 C 0 0 0 0 0 0 0.0000 2.3500 0.0000 C 0 0 0 0 0 0 0.8600 1.8500 0.0000 C 0 0 0 0 0 0 1.7300 2.3500 0.0000 C 0 0 0 0 0 0 1.7300 3.3600 0.0000 C 0 0 0 0 0 0 0.8600 3.8600 0.0000 C 0 0 0 0 0 0 2.6000 1.8500 0.0000 S 0 0 0 0 0 0 2.1000 0.9800 0.0000 N 0 0 0 0 0 0 2.6000 0.1200 0.0000 C 0 0 0 0 0 0 2.1000 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.6100 0.0000 C 0 0 0 0 0 0 2.1000 -2.4800 0.0000 O 0 0 0 0 0 0 2.6000 -3.3500 0.0000 C 0 0 0 0 0 0 2.1000 -4.2100 0.0000 C 0 0 0 0 0 0 3.4600 1.3600 0.0000 O 0 0 0 0 0 0 3.1000 2.7200 0.0000 O 0 0 0 0 0 0 -0.8600 3.8500 0.0000 N 0 0 0 0 0 0 -1.7300 3.3500 0.0000 S 0 0 0 0 0 0 -2.2400 4.2100 0.0000 O 0 0 0 0 0 0 -2.6000 2.8500 0.0000 N 0 0 0 0 0 0 -2.6000 1.8500 0.0000 C 0 0 0 0 0 0 -3.4600 3.3600 0.0000 C 0 0 0 0 0 0 -1.2400 2.4900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 15 2 0 7 16 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 17 18 1 0 18 19 2 0 18 20 1 0 18 23 2 0 20 21 1 0 20 22 1 0 M END > (9321) ST093528 > (9321) C13H21N3O5S2 > (9321) 363.458953857422 > (9321) > (9321) 117 > (9321) A > (9321) 7 > (9321) MyriaScreenII > (9321) http://myriascreen.com/ > (9321) c1(ccc(cc1)S(NCCCOC=C)(=O)=O)NS(=O)(N(C)C)=O > (9321) [(4-{[(dimethylamino)sulfonyl]amino}phenyl)sulfonyl](3-vinyloxypropyl)amine > (9321) 8 > (9321) 4 > (9321) 5 > (9321) -3.97816205024719 > (9321) 1.7105108499527 > (9321) 5 > (9321) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -3.8900 2.7500 0.0000 C 0 0 0 0 0 0 -3.8900 1.7500 0.0000 C 0 0 0 0 0 0 -3.0200 1.2500 0.0000 C 0 0 0 0 0 0 -2.1600 1.7500 0.0000 C 0 0 0 0 0 0 -2.1600 2.7500 0.0000 C 0 0 0 0 0 0 -3.0200 3.2500 0.0000 C 0 0 0 0 0 0 -1.2900 3.2600 0.0000 N 0 0 0 0 0 0 -0.4200 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.2500 0.0000 N 0 0 0 0 0 0 0.4400 1.2500 0.0000 S 0 0 0 0 0 0 0.4400 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2600 0.0000 C 0 0 0 0 0 0 1.2900 -1.2500 0.0000 N 0 0 0 0 0 0 2.1600 -1.7600 0.0000 C 0 0 0 0 0 0 3.0200 -1.2600 0.0000 N 0 0 0 0 0 0 3.0200 -0.2500 0.0000 C 0 0 0 0 0 0 2.1600 0.2400 0.0000 N 0 0 0 0 0 0 3.8900 0.2500 0.0000 N 0 0 0 0 0 0 2.1500 -2.7600 0.0000 N 0 0 0 0 0 0 1.2800 -3.2500 0.0000 C 0 0 0 0 0 0 3.0200 -3.2600 0.0000 C 0 0 0 0 0 0 0.4400 3.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 23 2 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 19 1 0 20 21 1 0 20 22 1 0 M END > (9322) ST093531 > (9322) C14H15N7OS > (9322) 329.385681152344 > (9322) > (9322) 117 > (9322) B > (9322) 7 > (9322) MyriaScreenII > (9322) http://myriascreen.com/ > (9322) c1ccc2nc(SCc3nc(nc(n3)N)N(C)C)c(=O)[nH]c2c1 > (9322) 3-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylthio}hydroquinoxalin-2- one > (9322) 8 > (9322) 4 > (9322) 3 > (9322) -3.69614934921265 > (9322) 1.29287815093994 > (9322) 1 > (9322) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -3.9500 1.7300 0.0000 C 0 0 0 0 0 0 -3.9500 0.7300 0.0000 C 0 0 0 0 0 0 -3.0800 0.2300 0.0000 C 0 0 0 0 0 0 -2.2200 0.7300 0.0000 C 0 0 0 0 0 0 -2.2200 1.7300 0.0000 C 0 0 0 0 0 0 -3.0900 2.2300 0.0000 C 0 0 0 0 0 0 -1.2700 2.0400 0.0000 N 0 0 0 0 0 0 -0.6800 1.2300 0.0000 C 0 0 0 0 0 0 -1.2700 0.4200 0.0000 S 0 0 0 0 0 0 0.3200 1.2300 0.0000 S 0 0 0 0 0 0 0.8200 0.3700 0.0000 C 0 0 0 0 0 0 1.8200 0.3700 0.0000 C 0 0 0 0 0 0 2.3200 -0.5000 0.0000 N 0 0 0 0 0 0 3.3200 -0.5000 0.0000 C 0 0 0 0 0 0 3.8200 0.3700 0.0000 N 0 0 0 0 0 0 3.3100 1.2400 0.0000 C 0 0 0 0 0 0 2.3100 1.2300 0.0000 N 0 0 0 0 0 0 3.8100 2.1000 0.0000 N 0 0 0 0 0 0 3.8200 -1.3600 0.0000 N 0 0 0 0 0 0 3.3200 -2.2300 0.0000 C 0 0 0 0 0 0 4.8200 -1.3600 0.0000 C 0 0 0 0 0 0 -4.8200 0.2300 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 22 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 16 18 1 0 19 20 1 0 19 21 1 0 M END > (9323) ST093532 > (9323) C13H15N7S2 > (9323) 333.441284179688 > (9323) > (9323) 117 > (9323) C > (9323) 7 > (9323) MyriaScreenII > (9323) http://myriascreen.com/ > (9323) c1c(cc2c(c1)nc(SCc1nc(nc(n1)N)N(C)C)s2)N > (9323) {4-amino-6-[(6-aminobenzothiazol-2-ylthio)methyl](1,3,5-triazin-2-yl)}dimethyl amine > (9323) 7 > (9323) 4 > (9323) 3 > (9323) -4.04209470748901 > (9323) 2.21766114234924 > (9323) 0 > (9323) 4 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -1.7400 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 -0.0100 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 2.7500 0.0000 N 0 0 0 0 0 0 0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 1.7400 -2.7500 0.0000 O 0 0 0 0 0 0 2.6000 -1.2500 0.0000 O 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 M END > (9324) ST093533 > (9324) C10H13NO2 > (9324) 179.218765258789 > (9324) > (9324) 117 > (9324) D > (9324) 7 > (9324) MyriaScreenII > (9324) http://myriascreen.com/ > (9324) c1(ccc(CCC(O)=O)cc1N)C > (9324) 3-(3-amino-4-methylphenyl)propanoic acid > (9324) 3 > (9324) 4 > (9324) 4 > (9324) -3.15375852584839 > (9324) 1.66794514656067 > (9324) 2 > (9324) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.0300 -1.5000 0.0000 C 0 0 0 0 0 0 0.8400 -1.0000 0.0000 C 0 0 0 0 0 0 0.8300 0.0000 0.0000 C 0 0 0 0 0 0 -0.0300 0.5000 0.0000 C 0 0 0 0 0 0 -0.8900 0.0000 0.0000 C 0 0 0 0 0 0 -0.8900 -1.0000 0.0000 C 0 0 0 0 0 0 -1.8500 -1.3100 0.0000 O 0 0 0 0 0 0 -2.4400 -0.5000 0.0000 C 0 0 0 0 0 0 -1.8500 0.3100 0.0000 N 0 0 0 0 0 0 -3.4300 -0.5000 0.0000 O 0 0 0 0 0 0 1.7000 0.5000 0.0000 C 0 0 0 0 0 0 2.5600 0.0100 0.0000 O 0 0 0 0 0 0 2.5700 -0.9900 0.0000 C 0 0 0 0 0 0 3.4300 -1.4900 0.0000 C 0 0 0 0 0 0 1.6900 1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 11 1 0 4 5 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 1 0 M END > (9325) ST093538 > (9325) C10H9NO4 > (9325) 207.185806274414 > (9325) > (9325) 117 > (9325) E > (9325) 7 > (9325) MyriaScreenII > (9325) http://myriascreen.com/ > (9325) c1cc(cc2[nH]c(oc12)=O)C(OCC)=O > (9325) ethyl 2-oxo-3-hydrobenzoxazole-5-carboxylate > (9325) 5 > (9325) 4 > (9325) 3 > (9325) -3.17394781112671 > (9325) 1.36956357955933 > (9325) 4 > (9325) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8600 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.5100 0.0000 O 0 0 0 0 0 0 1.7300 -0.4900 0.0000 C 0 0 0 0 0 0 2.6000 -0.9900 0.0000 C 0 0 0 0 0 0 0.8600 2.0000 0.0000 O 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 N 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 12 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 1 0 M END > (9326) ST093539 > (9326) C9H11NO3 > (9326) 181.191284179688 > (9326) > (9326) 117 > (9326) F > (9326) 7 > (9326) MyriaScreenII > (9326) http://myriascreen.com/ > (9326) c1c(c(cc(C(OCC)=O)c1)N)O > (9326) ethyl 3-amino-4-hydroxybenzoate > (9326) 4 > (9326) 4 > (9326) 4 > (9326) -2.98607873916626 > (9326) 1.40008628368378 > (9326) 3 > (9326) 3 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -2.2600 0.8000 0.0000 C 0 0 0 0 0 0 -2.2700 -0.2000 0.0000 C 0 0 0 0 0 0 -1.4000 -0.7000 0.0000 C 0 0 0 0 0 0 -0.5400 -0.2000 0.0000 C 0 0 0 0 0 0 -0.5400 0.8000 0.0000 C 0 0 0 0 0 0 -1.4000 1.3000 0.0000 C 0 0 0 0 0 0 0.4200 1.1100 0.0000 N 0 0 0 0 0 0 1.0100 0.3000 0.0000 C 0 0 0 0 0 0 0.4200 -0.5100 0.0000 N 0 0 0 0 0 0 2.0000 0.3000 0.0000 C 0 0 0 0 0 0 2.5000 -0.5600 0.0000 N 0 0 0 0 0 0 2.0000 -1.4300 0.0000 C 0 0 0 0 0 0 2.4900 -2.2900 0.0000 C 0 0 0 0 0 0 3.4900 -2.3000 0.0000 O 0 0 0 0 0 0 4.0000 -1.4300 0.0000 C 0 0 0 0 0 0 3.5000 -0.5600 0.0000 C 0 0 0 0 0 0 -3.1300 1.3000 0.0000 N 0 0 0 0 0 0 -4.0000 0.8000 0.0000 O 0 0 0 0 0 0 -3.1300 2.3000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 2 0 17 19 1 0 M CHG 2 17 1 19 -1 M END > (9327) ST093541 > (9327) C12H14N4O3 > (9327) 262.268310546875 > (9327) > (9327) 117 > (9327) G > (9327) 7 > (9327) MyriaScreenII > (9327) http://myriascreen.com/ > (9327) c1(cc2nc(CN3CCOCC3)[nH]c2cc1)[N+](=O)[O-] > (9327) 4-[(5-nitrobenzimidazol-2-yl)methyl]morpholine > (9327) 7 > (9327) 4 > (9327) 1 > (9327) -3.48159003257751 > (9327) 1.34917533397675 > (9327) 3 > (9327) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 0.4400 -2.5100 0.0000 C 0 0 0 0 0 0 1.3100 -2.0100 0.0000 C 0 0 0 0 0 0 1.3100 -1.0000 0.0000 C 0 0 0 0 0 0 0.4400 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4200 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4200 -2.0100 0.0000 C 0 0 0 0 0 0 -1.2900 -2.5100 0.0000 C 0 0 0 0 0 0 -2.1500 -2.0000 0.0000 C 0 0 0 0 0 0 -2.1500 -0.9900 0.0000 C 0 0 0 0 0 0 -1.2800 -0.5000 0.0000 C 0 0 0 0 0 0 0.4400 0.4900 0.0000 O 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.2900 2.0000 0.0000 C 0 0 0 0 0 0 2.1500 2.5100 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (9328) ST093542 > (9328) C12H17NO > (9328) 191.27311706543 > (9328) HCl > (9328) 117 > (9328) H > (9328) 7 > (9328) MyriaScreenII > (9328) http://myriascreen.com/ > (9328) c1ccc(c2CCCCc12)OCCN > (9328) 2-(5,6,7,8-tetrahydronaphthyloxy)ethylamine > (9328) 2 > (9328) 4 > (9328) 3 > (9328) -3.69447159767151 > (9328) 2.97516131401062 > (9328) 1 > (9328) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -3.0200 -0.2600 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2600 0.0000 C 0 0 0 0 0 0 -2.1600 -1.7600 0.0000 C 0 0 0 0 0 0 -1.2900 -1.2600 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 0.2400 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 S 0 0 0 0 0 0 0.4400 -0.2500 0.0000 S 0 0 0 0 0 0 1.3000 0.2600 0.0000 C 0 0 0 0 0 0 2.1600 -0.2400 0.0000 C 0 0 0 0 0 0 3.0300 0.2600 0.0000 C 0 0 0 0 0 0 3.0200 1.2600 0.0000 C 0 0 0 0 0 0 2.1500 1.7500 0.0000 C 0 0 0 0 0 0 1.2900 1.2500 0.0000 C 0 0 0 0 0 0 0.4200 1.7400 0.0000 F 0 0 0 0 0 0 3.8900 1.7600 0.0000 N 0 0 0 0 0 0 3.8900 2.7600 0.0000 O 0 0 0 0 0 0 4.7600 1.2700 0.0000 O 0 0 0 0 0 0 -0.4300 -1.7600 0.0000 F 0 0 0 0 0 0 -3.8900 -1.7600 0.0000 N 0 0 0 0 0 0 -3.9000 -2.7600 0.0000 O 0 0 0 0 0 0 -4.7600 -1.2600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 4 19 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 16 1 0 13 14 2 0 14 15 1 0 16 17 2 0 16 18 1 0 20 21 2 0 20 22 1 0 M CHG 4 16 1 18 -1 20 1 22 -1 M END > (9329) ST093543 > (9329) C12H6F2N2O4S2 > (9329) 344.319519042969 > (9329) > (9329) 117 > (9329) A > (9329) 8 > (9329) MyriaScreenII > (9329) http://myriascreen.com/ > (9329) c1cc(c(cc1[N+](=O)[O-])F)SSc1ccc(cc1F)[N+](=O)[O-] > (9329) di2-fluoro-4-nitrophenyl disulfide > (9329) 6 > (9329) 4 > (9329) 3 > (9329) -4.41572666168213 > (9329) 3.95694375038147 > (9329) 4 > (9329) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.0100 1.8400 0.0000 C 0 0 0 0 0 0 -1.0100 0.8400 0.0000 C 0 0 0 0 0 0 -0.1400 0.3300 0.0000 N 0 0 0 0 0 0 0.7300 0.8400 0.0000 C 0 0 0 0 0 0 0.7200 1.8400 0.0000 C 0 0 0 0 0 0 -0.1400 2.3400 0.0000 C 0 0 0 0 0 0 1.4700 0.1700 0.0000 N 0 0 0 0 0 0 1.0700 -0.7400 0.0000 C 0 0 0 0 0 0 0.0700 -0.6400 0.0000 C 0 0 0 0 0 0 -0.5900 -1.3900 0.0000 C 0 0 0 0 0 0 -1.5700 -1.1800 0.0000 O 0 0 0 0 0 0 -0.2800 -2.3400 0.0000 C 0 0 0 0 0 0 1.5700 -1.6100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 1 0 3 9 1 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > (9330) ST093546 > (9330) C10H10N2O > (9330) 174.202285766602 > (9330) > (9330) 117 > (9330) B > (9330) 8 > (9330) MyriaScreenII > (9330) http://myriascreen.com/ > (9330) c1cn2c(c(nc2cc1)C)C(=O)C > (9330) 3-acetyl-2-methyl-4-hydroimidazo[1,2-a]pyridine > (9330) 3 > (9330) 4 > (9330) 1 > (9330) -3.42925024032593 > (9330) 2.01600337028503 > (9330) 1 > (9330) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.9400 -0.4000 0.0000 N 0 0 0 0 0 0 1.8500 0.0100 0.0000 C 0 0 0 0 0 0 2.0600 0.9900 0.0000 O 0 0 0 0 0 0 2.5200 -0.7300 0.0000 C 0 0 0 0 0 0 2.0200 -1.6000 0.0000 C 0 0 0 0 0 0 1.0400 -1.3900 0.0000 C 0 0 0 0 0 0 0.0800 0.1000 0.0000 C 0 0 0 0 0 0 0.0700 1.1000 0.0000 C 0 0 0 0 0 0 -0.7900 1.6000 0.0000 C 0 0 0 0 0 0 -1.6500 1.1000 0.0000 C 0 0 0 0 0 0 -1.6600 0.1000 0.0000 C 0 0 0 0 0 0 -0.7900 -0.4000 0.0000 C 0 0 0 0 0 0 -2.5200 1.6000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 7 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 M END > (9331) ST093547 > (9331) C10H11NO2 > (9331) 177.202880859375 > (9331) > (9331) 117 > (9331) C > (9331) 8 > (9331) MyriaScreenII > (9331) http://myriascreen.com/ > (9331) N1(C(=O)CCC1)c1ccc(cc1)O > (9331) 1-(4-hydroxyphenyl)pyrrolidin-2-one > (9331) 3 > (9331) 4 > (9331) 1 > (9331) -2.95870923995972 > (9331) 0.981767177581787 > (9331) 2 > (9331) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.1100 0.4600 0.0000 C 0 0 0 0 0 0 -2.6000 -0.4000 0.0000 C 0 0 0 0 0 0 -2.0700 -1.2800 0.0000 C 0 0 0 0 0 0 -1.0600 -1.2500 0.0000 C 0 0 0 0 0 0 -0.5700 -0.4000 0.0000 C 0 0 0 0 0 0 0.4400 -0.4000 0.0000 C 0 0 0 0 0 0 1.0800 -1.1800 0.0000 S 0 0 0 0 0 0 2.0100 -0.8200 0.0000 C 0 0 0 0 0 0 1.9800 0.1300 0.0000 C 0 0 0 0 0 0 2.7600 0.7200 0.0000 C 0 0 0 0 0 0 2.6200 1.7300 0.0000 O 0 0 0 0 0 0 3.6300 0.2200 0.0000 O 0 0 0 0 0 0 0.9700 0.4200 0.0000 N 0 0 0 0 0 0 -1.1000 0.4600 0.0000 C 0 0 0 0 0 0 -2.5400 -2.1600 0.0000 O 0 0 0 0 0 0 -3.5100 -2.1900 0.0000 C 0 0 0 0 0 0 -3.5900 -0.4000 0.0000 O 0 0 0 0 0 0 -2.6200 1.3300 0.0000 N 0 0 0 0 0 0 -2.1200 2.1900 0.0000 O 0 0 0 0 0 0 -3.6300 1.3300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 14 1 0 1 18 1 0 2 3 1 0 2 17 1 0 3 4 2 0 3 15 1 0 4 5 1 0 5 6 1 0 5 14 2 0 6 7 1 0 6 13 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 2 0 10 12 1 0 15 16 1 0 18 19 1 0 18 20 2 0 M CHG 2 18 1 19 -1 M END > (9332) ST093551 > (9332) C11H12N2O6S > (9332) 300.292144775391 > (9332) > (9332) 117 > (9332) D > (9332) 8 > (9332) MyriaScreenII > (9332) http://myriascreen.com/ > (9332) c1([N+]([O-])=O)c(c(OC)cc(C2NC(C(=O)O)CS2)c1)O > (9332) 2-(4-hydroxy-5-methoxy-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid > (9332) 8 > (9332) 4 > (9332) 5 > (9332) -2.97701072692871 > (9332) 0.763419628143311 > (9332) 6 > (9332) 3 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 0.4000 -0.2700 0.0000 C 0 0 0 0 0 0 -0.4800 0.2200 0.0000 C 0 0 0 0 0 0 -1.3200 -0.2700 0.0000 C 0 0 0 0 0 0 -1.3200 -1.2700 0.0000 C 0 0 0 0 0 0 -0.4800 -1.7600 0.0000 N 0 0 0 0 0 0 0.4000 -1.2700 0.0000 C 0 0 0 0 0 0 1.2900 -1.7600 0.0000 C 0 0 0 0 0 0 -2.1500 -1.7600 0.0000 C 0 0 0 0 0 0 -3.0200 -1.2700 0.0000 C 0 0 0 0 0 0 -3.0200 -0.2700 0.0000 C 0 0 0 0 0 0 -2.1500 0.2200 0.0000 C 0 0 0 0 0 0 -2.1500 1.2400 0.0000 O 0 0 0 0 0 0 -3.8700 -1.7700 0.0000 C 0 0 0 0 0 0 -4.7400 -1.2700 0.0000 C 0 0 0 0 0 0 -4.7400 -0.2700 0.0000 O 0 0 0 0 0 0 -5.6000 0.2300 0.0000 C 0 0 0 0 0 0 -5.6100 -1.7700 0.0000 C 0 0 0 0 0 0 -5.6000 -2.7800 0.0000 C 0 0 0 0 0 0 -4.7300 -3.2600 0.0000 C 0 0 0 0 0 0 -3.8700 -2.7600 0.0000 C 0 0 0 0 0 0 -0.4800 1.2300 0.0000 C 0 0 0 0 0 0 0.4000 1.7400 0.0000 C 0 0 0 0 0 0 0.3900 2.7500 0.0000 C 0 0 0 0 0 0 1.2500 3.2600 0.0000 O 0 0 0 0 0 0 -0.5000 3.2500 0.0000 C 0 0 0 0 0 0 -1.3700 2.7300 0.0000 C 0 0 0 0 0 0 -1.3600 1.7100 0.0000 C 0 0 0 0 0 0 1.2900 0.2500 0.0000 C 0 0 0 0 0 0 1.2900 1.2400 0.0000 O 0 0 0 0 0 0 2.1600 -0.2500 0.0000 O 0 0 0 0 0 0 3.0100 0.2400 0.0000 C 0 0 0 0 0 0 3.8800 -0.2500 0.0000 C 0 0 0 0 0 0 4.7400 0.2400 0.0000 O 0 0 0 0 0 0 5.6100 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 28 1 0 2 3 1 0 2 21 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 2 0 13 14 2 0 13 20 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 22 2 0 21 27 1 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 M END > (9333) ST093553 > (9333) C27H29NO6 > (9333) 463.530395507813 > (9333) > (9333) 117 > (9333) E > (9333) 8 > (9333) MyriaScreenII > (9333) http://myriascreen.com/ > (9333) C=1(C(C=2C(CC(CC2NC1C)c1c(OC)cccc1)=O)c1cc(O)ccc1)C(=O)OCCOC > (9333) 2-methoxyethyl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7, 8-pentahydroquinoline-3-carboxylate > (9333) 7 > (9333) 4 > (9333) 9 > (9333) -5.4566535949707 > (9333) 4.92152786254883 > (9333) 6 > (9333) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -1.1500 0.5400 0.0000 C 0 0 0 0 0 0 -2.1500 0.5400 0.0000 N 0 0 0 0 0 0 -2.4500 -0.4100 0.0000 C 0 0 0 0 0 0 -1.6500 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8400 -0.4100 0.0000 C 0 0 0 0 0 0 -0.8400 -1.4100 0.0000 O 0 0 0 0 0 0 -3.3200 -0.9100 0.0000 C 0 0 0 0 0 0 -3.3200 -1.9200 0.0000 C 0 0 0 0 0 0 -4.1900 -2.4100 0.0000 C 0 0 0 0 0 0 -5.0500 -1.9200 0.0000 C 0 0 0 0 0 0 -5.0500 -0.9100 0.0000 C 0 0 0 0 0 0 -4.1900 -0.4100 0.0000 C 0 0 0 0 0 0 -0.1500 0.5400 0.0000 N 0 0 0 0 0 0 0.7200 0.0400 0.0000 S 0 0 0 0 0 0 1.5900 -0.4700 0.0000 C 0 0 0 0 0 0 2.4500 0.0400 0.0000 C 0 0 0 0 0 0 3.3200 -0.4700 0.0000 C 0 0 0 0 0 0 3.3200 -1.4600 0.0000 C 0 0 0 0 0 0 2.4500 -1.9600 0.0000 C 0 0 0 0 0 0 1.5900 -1.4600 0.0000 C 0 0 0 0 0 0 4.1900 -1.9600 0.0000 O 0 0 0 0 0 0 5.0500 -1.4600 0.0000 C 0 0 0 0 0 0 1.2100 0.9000 0.0000 O 0 0 0 0 0 0 0.2200 -0.8300 0.0000 O 0 0 0 0 0 0 -1.1500 1.5400 0.0000 C 0 0 0 0 0 0 -2.0200 2.0300 0.0000 F 0 0 0 0 0 0 -0.2800 2.0300 0.0000 F 0 0 0 0 0 0 -0.6500 2.4100 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 1 25 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 1 0 14 15 1 0 14 23 2 0 14 24 2 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 21 22 1 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > (9334) ST093554 > (9334) C17H14F3N3O4S > (9334) 413.377197265625 > (9334) > (9334) 117 > (9334) F > (9334) 8 > (9334) MyriaScreenII > (9334) http://myriascreen.com/ > (9334) N=1C(NS(c2ccc(cc2)OC)(=O)=O)(C(NC1c1ccccc1)=O)C(F)(F)F > (9334) 4-{[(4-methoxyphenyl)sulfonyl]amino}-2-phenyl-4-(trifluoromethyl)-2-imidazolin -5-one > (9334) 7 > (9334) 4 > (9334) 1 > (9334) -4.03722286224365 > (9334) 1.8586368560791 > (9334) 4 > (9334) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 -0.9100 -0.1600 0.0000 C 0 0 0 0 0 0 -0.9100 0.8500 0.0000 C 0 0 0 0 0 0 -1.7800 1.3400 0.0000 C 0 0 0 0 0 0 -2.6400 0.8400 0.0000 C 0 0 0 0 0 0 -3.5100 1.3300 0.0000 C 0 0 0 0 0 0 -4.3700 0.8200 0.0000 C 0 0 0 0 0 0 -4.3600 -0.1800 0.0000 C 0 0 0 0 0 0 -3.4900 -0.6800 0.0000 C 0 0 0 0 0 0 -2.6300 -0.1600 0.0000 C 0 0 0 0 0 0 -3.4700 -1.6700 0.0000 Cl 0 0 0 0 0 0 -3.5100 2.3300 0.0000 O 0 0 0 0 0 0 0.0000 -0.5300 0.0000 C 0 0 0 0 0 0 0.0000 -1.5200 0.0000 N 0 0 0 0 0 0 -0.6600 -2.3600 0.0000 C 0 0 0 0 0 0 -1.5800 -1.9900 0.0000 N 0 0 0 0 0 0 -2.5500 -2.2600 0.0000 C 0 0 0 0 0 0 -1.7700 -1.4300 0.0000 N 0 0 0 0 0 0 -0.9100 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7800 -0.4700 0.0000 C 0 0 0 0 0 0 -1.5800 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 19 1 0 1 20 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 5 11 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 17 19 1 0 M END > (9335) ST093555 > (9335) C15H18ClN3O > (9335) 291.780242919922 > (9335) > (9335) 117 > (9335) G > (9335) 8 > (9335) MyriaScreenII > (9335) http://myriascreen.com/ > (9335) C12(\C=C/c3c(ccc(c3)Cl)O)CN3CN(C1)CN(C2)C3 > (9335) 2-[(1Z)-2-(3,5,7-triazatricyclo[3.3.1.1<3,7>]decyl)vinyl]-4-chlorophenol > (9335) 4 > (9335) 4 > (9335) 2 > (9335) -4.00375604629517 > (9335) 2.58727312088013 > (9335) 1 > (9335) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -3.1100 -0.0900 0.0000 C 0 0 0 0 0 0 -3.9700 -0.5800 0.0000 C 0 0 0 0 0 0 -4.8300 -0.0900 0.0000 C 0 0 0 0 0 0 -4.8300 0.9100 0.0000 C 0 0 0 0 0 0 -3.9700 1.4000 0.0000 N 0 0 0 0 0 0 -3.1100 0.9100 0.0000 C 0 0 0 0 0 0 -2.1700 1.2100 0.0000 N 0 0 0 0 0 0 -1.5900 0.4100 0.0000 C 0 0 0 0 0 0 -2.1700 -0.3900 0.0000 N 0 0 0 0 0 0 -0.5900 0.4100 0.0000 S 0 0 0 0 0 0 -0.1000 1.2800 0.0000 C 0 0 0 0 0 0 0.9100 1.2800 0.0000 C 0 0 0 0 0 0 1.4000 0.4000 0.0000 N 0 0 0 0 0 0 2.4100 0.4000 0.0000 C 0 0 0 0 0 0 3.0000 1.2100 0.0000 N 0 0 0 0 0 0 3.9600 0.9000 0.0000 N 0 0 0 0 0 0 3.9600 -0.1100 0.0000 C 0 0 0 0 0 0 3.0000 -0.4200 0.0000 S 0 0 0 0 0 0 4.8300 -0.6100 0.0000 S 0 0 0 0 0 0 4.8300 -1.6200 0.0000 C 0 0 0 0 0 0 3.9600 -2.1200 0.0000 C 0 0 0 0 0 0 3.0800 -1.6100 0.0000 C 0 0 0 0 0 0 2.2100 -2.1200 0.0000 C 0 0 0 0 0 0 1.4000 2.1200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 24 2 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (9336) ST093558 > (9336) C14H16N6OS3 > (9336) 380.518890380859 > (9336) > (9336) 117 > (9336) H > (9336) 8 > (9336) MyriaScreenII > (9336) http://myriascreen.com/ > (9336) c12cccnc1nc([nH]2)SCC(Nc1nnc(s1)SCCCC)=O > (9336) N-(5-butylthio(1,3,4-thiadiazol-2-yl))-2-imidazo[4,5-b]pyridin-2-ylthioacetami de > (9336) 7 > (9336) 4 > (9336) 7 > (9336) -4.36042881011963 > (9336) 2.74360823631287 > (9336) 1 > (9336) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.4000 -0.4100 0.0000 N 0 0 0 0 0 0 0.0900 0.4300 0.0000 C 0 0 0 0 0 0 1.0700 0.2200 0.0000 C 0 0 0 0 0 0 1.1600 -0.7400 0.0000 C 0 0 0 0 0 0 0.2500 -1.1500 0.0000 N 0 0 0 0 0 0 2.0300 -1.2700 0.0000 N 0 0 0 0 0 0 1.7900 0.8900 0.0000 C 0 0 0 0 0 0 2.8700 0.5300 0.0000 N 0 0 0 0 0 0 -0.4200 1.2900 0.0000 N 0 0 0 0 0 0 -1.4000 1.2900 0.0000 N 0 0 0 0 0 0 -1.8900 0.4300 0.0000 C 0 0 0 0 0 0 -1.4000 -0.4100 0.0000 C 0 0 0 0 0 0 -1.9100 -1.2900 0.0000 O 0 0 0 0 0 0 -2.8700 0.4300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 2 0 2 9 1 0 3 4 1 0 3 7 1 0 4 5 2 0 4 6 1 0 7 8 3 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 M END > (9337) ST093560 > (9337) C7H6N6O > (9337) 190.164474487305 > (9337) > (9337) 117 > (9337) A > (9337) 9 > (9337) MyriaScreenII > (9337) http://myriascreen.com/ > (9337) n12c(c(C#N)c(n1)N)[nH]nc(c2=O)C > (9337) 7-amino-3-methyl-4-oxo-1H-pyrazolo[5,1-c]1,2,4-triazine-8-carbonitrile > (9337) 7 > (9337) 4 > (9337) 0 > (9337) -2.02971696853638 > (9337) -1.67353475093842 > (9337) 1 > (9337) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.0400 1.1000 0.0000 C 0 0 0 0 0 0 -0.0400 1.1000 0.0000 C 0 0 0 0 0 0 0.4600 1.9700 0.0000 N 0 0 0 0 0 0 1.4600 1.9700 0.0000 C 0 0 0 0 0 0 2.1300 1.2300 0.0000 N 0 0 0 0 0 0 3.0400 1.6300 0.0000 N 0 0 0 0 0 0 2.9400 2.6300 0.0000 N 0 0 0 0 0 0 1.9600 2.8400 0.0000 N 0 0 0 0 0 0 1.4600 3.7000 0.0000 C 0 0 0 0 0 0 0.4600 0.2400 0.0000 O 0 0 0 0 0 0 -1.5400 0.2400 0.0000 N 0 0 0 0 0 0 -1.2300 -0.7100 0.0000 C 0 0 0 0 0 0 -0.3200 -1.1200 0.0000 C 0 0 0 0 0 0 -0.2100 -2.1100 0.0000 C 0 0 0 0 0 0 -1.0200 -2.7000 0.0000 C 0 0 0 0 0 0 -1.9400 -2.3000 0.0000 C 0 0 0 0 0 0 -2.0400 -1.3000 0.0000 C 0 0 0 0 0 0 -2.8500 -0.7100 0.0000 O 0 0 0 0 0 0 -2.5400 0.2400 0.0000 C 0 0 0 0 0 0 -3.0400 1.1000 0.0000 O 0 0 0 0 0 0 -1.0200 -3.7000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 11 12 1 0 11 19 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 21 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 M END > (9338) ST093563 > (9338) C11H9ClN6O3 > (9338) 308.683807373047 > (9338) > (9338) 117 > (9338) B > (9338) 9 > (9338) MyriaScreenII > (9338) http://myriascreen.com/ > (9338) C(n1c(oc2c1ccc(c2)Cl)=O)C(Nc1n(nnn1)C)=O > (9338) 2-(6-chloro-2-oxo(3-hydrobenzoxazol-3-yl))-N-(1-methyl(1,2,3,4-tetraazol-5-yl) )acetamide > (9338) 9 > (9338) 4 > (9338) 2 > (9338) -3.25934386253357 > (9338) 0.386271297931671 > (9338) 3 > (9338) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -2.3100 -2.3900 0.0000 C 0 0 0 0 0 0 -1.4400 -1.8900 0.0000 C 0 0 0 0 0 0 -1.4400 -0.8800 0.0000 C 0 0 0 0 0 0 -2.3100 -0.3800 0.0000 C 0 0 0 0 0 0 -3.1700 -0.8800 0.0000 C 0 0 0 0 0 0 -3.1700 -1.8900 0.0000 C 0 0 0 0 0 0 -4.1300 -2.2000 0.0000 N 0 0 0 0 0 0 -4.7200 -1.3900 0.0000 O 0 0 0 0 0 0 -4.1300 -0.5700 0.0000 N 0 0 0 0 0 0 -2.3100 0.6300 0.0000 N 0 0 0 0 0 0 -1.4400 1.1300 0.0000 O 0 0 0 0 0 0 -0.4700 0.8800 0.0000 C 0 0 0 0 0 0 0.4000 1.3800 0.0000 C 0 0 0 0 0 0 0.3900 2.3900 0.0000 O 0 0 0 0 0 0 1.2700 0.8900 0.0000 N 0 0 0 0 0 0 2.1300 1.3900 0.0000 C 0 0 0 0 0 0 3.0000 0.9000 0.0000 C 0 0 0 0 0 0 3.0000 -0.1000 0.0000 C 0 0 0 0 0 0 2.1400 -0.6000 0.0000 C 0 0 0 0 0 0 1.2700 -0.1100 0.0000 C 0 0 0 0 0 0 3.8600 -0.5900 0.0000 C 0 0 0 0 0 0 4.7200 -0.1000 0.0000 C 0 0 0 0 0 0 4.7200 0.9000 0.0000 C 0 0 0 0 0 0 3.8500 1.4000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 10 2 0 5 6 1 0 5 9 2 0 6 7 2 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 2 0 17 24 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (9339) ST093564 > (9339) C17H18N4O3 > (9339) 326.355072021484 > (9339) > (9339) 117 > (9339) C > (9339) 9 > (9339) MyriaScreenII > (9339) http://myriascreen.com/ > (9339) C1c2nonc2/C(CC1)=N\OCC(N1Cc2c(CC1)cccc2)=O > (9339) 1-(2-1,2,3,4-tetrahydroisoquinolyl)-2-(5,6,7-trihydrobenzo[1,2-c]1,2,5-oxadiaz ol-4-ylideneazamethoxy)ethan-1-one > (9339) 7 > (9339) 4 > (9339) 3 > (9339) -4.44833850860596 > (9339) 3.39503717422485 > (9339) 3 > (9339) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.4800 2.7200 0.0000 N 0 0 0 0 0 0 -0.8900 1.9100 0.0000 C 0 0 0 0 0 0 -1.4700 1.0900 0.0000 N 0 0 0 0 0 0 -2.4200 1.4100 0.0000 C 0 0 0 0 0 0 -2.4200 2.4000 0.0000 C 0 0 0 0 0 0 -3.3000 2.9000 0.0000 C 0 0 0 0 0 0 -4.1600 2.4000 0.0000 C 0 0 0 0 0 0 -4.1600 1.4100 0.0000 C 0 0 0 0 0 0 -3.2800 0.9100 0.0000 C 0 0 0 0 0 0 0.1200 1.9100 0.0000 C 0 0 0 0 0 0 0.6100 1.0400 0.0000 N 0 0 0 0 0 0 1.6100 1.0400 0.0000 C 0 0 0 0 0 0 2.1100 0.1800 0.0000 C 0 0 0 0 0 0 3.1300 0.0800 0.0000 N 0 0 0 0 0 0 3.3300 -0.8900 0.0000 C 0 0 0 0 0 0 2.4700 -1.3900 0.0000 C 0 0 0 0 0 0 1.7100 -0.7300 0.0000 N 0 0 0 0 0 0 2.4700 -2.3800 0.0000 C 0 0 0 0 0 0 3.3400 -2.8800 0.0000 C 0 0 0 0 0 0 4.2000 -2.3800 0.0000 C 0 0 0 0 0 0 4.2000 -1.3800 0.0000 C 0 0 0 0 0 0 0.1200 0.1800 0.0000 C 0 0 0 0 0 0 -0.8800 0.1800 0.0000 C 0 0 0 0 0 0 -1.3800 -0.6900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 11 22 1 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 15 21 1 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 1 0 23 24 1 0 M END > (9340) ST093565 > (9340) C18H19N5O > (9340) 321.381958007813 > (9340) > (9340) 117 > (9340) D > (9340) 9 > (9340) MyriaScreenII > (9340) http://myriascreen.com/ > (9340) n1c([nH]c2c1cccc2)CN(Cc1nc2ccccc2[nH]1)CCO > (9340) 2-[bis(benzimidazol-2-ylmethyl)amino]ethan-1-ol > (9340) 6 > (9340) 4 > (9340) 4 > (9340) -4.28923273086548 > (9340) 2.93659138679504 > (9340) 1 > (9340) 3 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5100 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.0100 -1.5000 0.0000 N 0 0 0 0 0 0 1.7300 -1.5100 0.0000 O 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.9900 0.0000 N 0 0 0 0 0 0 0.0000 1.5100 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 14 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 2 0 12 13 3 0 M END > (9341) ST093567 > (9341) C10H7N3O > (9341) 185.185195922852 > (9341) > (9341) 117 > (9341) E > (9341) 9 > (9341) MyriaScreenII > (9341) http://myriascreen.com/ > (9341) c1ccc2[nH]c(c(c(c2c1)N)C#N)=O > (9341) 4-amino-2-oxohydroquinoline-3-carbonitrile > (9341) 4 > (9341) 4 > (9341) 0 > (9341) -2.86703276634216 > (9341) 0.933754205703735 > (9341) 1 > (9341) 3 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 0.2000 -1.0200 0.0000 C 0 0 0 0 0 0 0.2000 0.0100 0.0000 C 0 0 0 0 0 0 1.1700 0.3100 0.0000 N 0 0 0 0 0 0 1.7600 -0.5100 0.0000 C 0 0 0 0 0 0 1.1700 -1.3400 0.0000 N 0 0 0 0 0 0 2.4800 -0.5100 0.0000 Br 0 0 0 0 0 0 -0.7000 0.5100 0.0000 C 0 0 0 0 0 0 -1.5800 -0.0100 0.0000 N 0 0 0 0 0 0 -1.5800 -1.0200 0.0000 C 0 0 0 0 0 0 -0.7000 -1.5400 0.0000 N 0 0 0 0 0 0 -2.4800 -1.5100 0.0000 N 0 0 0 0 0 0 -0.7000 1.5400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 4 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > (9342) ST093571 > (9342) C5H4BrN5O > (9342) 230.023864746094 > (9342) > (9342) 117 > (9342) F > (9342) 9 > (9342) MyriaScreenII > (9342) http://myriascreen.com/ > (9342) c12c(nc([nH]1)Br)c(nc(n2)N)O > (9342) 2-amino-8-bromopurin-6-ol > (9342) 6 > (9342) 4 > (9342) 1 > (9342) -2.23838138580322 > (9342) -0.736125290393829 > (9342) 1 > (9342) 4 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 1 0 0 0 0 0999 V2000 1.3000 0.7600 0.0000 C 0 0 0 0 0 0 2.1700 0.2600 0.0000 C 0 0 0 0 0 0 3.0300 0.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.7500 0.0000 C 0 0 0 0 0 0 2.1700 2.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7600 0.0000 C 0 0 0 0 0 0 0.4300 0.2600 0.0000 N 0 0 0 0 0 0 -0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -1.2900 0.2500 0.0000 C 0 0 1 0 0 0 -1.2900 0.9000 0.0000 H 0 0 0 0 0 0 -1.3000 -0.7600 0.0000 C 0 0 1 0 0 0 -0.7300 -0.4400 0.0000 H 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2600 0.0000 C 0 0 0 0 0 0 -2.1600 0.7600 0.0000 C 0 0 0 0 0 0 -0.4400 -1.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 7 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 9 8 1 0 9 10 1 6 9 11 1 0 9 16 1 0 11 12 1 1 11 13 1 0 11 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (9343) ST093574 > (9343) C13H25NO > (9343) 211.347640991211 > (9343) > (9343) 117 > (9343) G > (9343) 9 > (9343) MyriaScreenII > (9343) http://myriascreen.com/ > (9343) C1(NC[C@H]2[C@@H](CCCC2)O)CCCCC1 > (9343) (2S,1R)-2-[(cyclohexylamino)methyl]cyclohexan-1-ol > (9343) 2 > (9343) 4 > (9343) 2 > (9343) -3.86997675895691 > (9343) 3.22433519363403 > (9343) 1 > (9343) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.2300 0.0000 C 0 0 0 0 0 0 -0.9200 -0.2300 0.0000 C 0 0 0 0 0 0 -1.8400 0.2300 0.0000 C 0 0 0 0 0 0 -2.7500 -0.2300 0.0000 C 0 0 0 0 0 0 -2.7500 -1.1500 0.0000 C 0 0 0 0 0 0 -1.8400 -1.6100 0.0000 C 0 0 0 0 0 0 -0.9200 -1.1500 0.0000 C 0 0 0 0 0 0 -3.6700 -1.6100 0.0000 O 0 0 0 0 0 0 -4.5900 -1.1500 0.0000 C 0 0 0 0 0 0 0.9100 -0.2300 0.0000 C 0 0 0 0 0 0 0.9100 -1.1500 0.0000 C 0 0 0 0 0 0 1.8300 -1.6100 0.0000 C 0 0 0 0 0 0 2.7500 -1.1500 0.0000 C 0 0 0 0 0 0 2.7500 -0.2300 0.0000 C 0 0 0 0 0 0 1.8300 0.2300 0.0000 C 0 0 0 0 0 0 3.6700 -1.6100 0.0000 O 0 0 0 0 0 0 4.5900 -1.1500 0.0000 C 0 0 0 0 0 0 0.0000 1.1500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 18 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 1 0 M END > (9344) ST093575 > (9344) C15H16O3 > (9344) 244.290237426758 > (9344) > (9344) 117 > (9344) H > (9344) 9 > (9344) MyriaScreenII > (9344) http://myriascreen.com/ > (9344) C(c1ccc(OC)cc1)(c1ccc(cc1)OC)O > (9344) bis(4-methoxyphenyl)methan-1-ol > (9344) 3 > (9344) 4 > (9344) 1 > (9344) -4.0698561668396 > (9344) 3.35712766647339 > (9344) 3 > (9344) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -1.4100 -0.1400 0.0000 N 0 0 0 0 0 0 -2.2700 0.3700 0.0000 C 0 0 0 0 0 0 -3.1400 -0.1400 0.0000 C 0 0 0 0 0 0 -3.1400 -1.1400 0.0000 C 0 0 0 0 0 0 -2.2700 -1.6400 0.0000 C 0 0 0 0 0 0 -1.4100 -1.1400 0.0000 C 0 0 0 0 0 0 -0.4500 -1.4500 0.0000 N 0 0 0 0 0 0 0.1400 -0.6400 0.0000 C 0 0 0 0 0 0 -0.4500 0.1700 0.0000 C 0 0 0 0 0 0 -0.4500 1.1400 0.0000 C 0 0 0 0 0 0 0.4200 1.6400 0.0000 O 0 0 0 0 0 0 -1.3200 1.6400 0.0000 O 0 0 0 0 0 0 1.1400 -0.6400 0.0000 C 0 0 0 0 0 0 1.6400 -1.5000 0.0000 C 0 0 0 0 0 0 2.6400 -1.5000 0.0000 C 0 0 0 0 0 0 3.1400 -0.6400 0.0000 C 0 0 0 0 0 0 2.6400 0.2300 0.0000 C 0 0 0 0 0 0 1.6400 0.2300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 1 0 10 12 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (9345) ST093580 > (9345) C14H10N2O2 > (9345) 238.245681762695 > (9345) > (9345) 117 > (9345) A > (9345) 10 > (9345) MyriaScreenII > (9345) http://myriascreen.com/ > (9345) n12ccccc1nc(c2C(O)=O)c1ccccc1 > (9345) 2-phenyl-4-hydroimidazo[1,2-a]pyridine-3-carboxylic acid > (9345) 4 > (9345) 4 > (9345) 2 > (9345) -4.09148025512695 > (9345) 3.84154391288757 > (9345) 2 > (9345) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -0.9400 0.3500 0.0000 C 0 0 0 0 0 0 -0.0700 0.8500 0.0000 C 0 0 0 0 0 0 0.7900 0.3500 0.0000 C 0 0 0 0 0 0 0.7900 -0.6500 0.0000 N 0 0 0 0 0 0 -0.0700 -1.1500 0.0000 N 0 0 0 0 0 0 -0.9400 -0.6500 0.0000 C 0 0 0 0 0 0 -1.8100 -1.1500 0.0000 N 0 0 0 0 0 0 -1.9100 -2.1400 0.0000 C 0 0 0 0 0 0 -2.8900 -2.3500 0.0000 C 0 0 0 0 0 0 -3.3900 -1.4900 0.0000 C 0 0 0 0 0 0 -2.7200 -0.7400 0.0000 C 0 0 0 0 0 0 1.6600 0.8500 0.0000 N 0 0 0 0 0 0 1.6600 1.8500 0.0000 C 0 0 0 0 0 0 2.5200 2.3500 0.0000 C 0 0 0 0 0 0 3.3900 1.8500 0.0000 N 0 0 0 0 0 0 3.3900 0.8500 0.0000 C 0 0 0 0 0 0 2.5200 0.3500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 12 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (9346) ST093590 > (9346) C12H19N5 > (9346) 233.316558837891 > (9346) > (9346) 117 > (9346) B > (9346) 10 > (9346) MyriaScreenII > (9346) http://myriascreen.com/ > (9346) c1cc(nnc1N1CCCC1)N1CCNCC1 > (9346) 6-piperazinyl-3-pyrrolidinylpyridazine > (9346) 5 > (9346) 4 > (9346) 0 > (9346) -3.42968916893005 > (9346) 1.19503962993622 > (9346) 0 > (9346) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.5000 1.4800 0.0000 O 0 0 0 0 0 0 0.4900 1.4800 0.0000 N 0 0 0 0 0 0 0.8000 0.5400 0.0000 C 0 0 0 0 0 0 -0.0100 -0.0600 0.0000 N 0 0 0 0 0 0 -0.8000 0.5300 0.0000 C 0 0 0 0 0 0 -1.6700 0.0200 0.0000 C 0 0 0 0 0 0 -2.5400 0.5300 0.0000 C 0 0 0 0 0 0 -3.4100 0.0200 0.0000 C 0 0 0 0 0 0 -3.4100 -0.9800 0.0000 N 0 0 0 0 0 0 -2.5400 -1.4800 0.0000 C 0 0 0 0 0 0 -1.6700 -0.9800 0.0000 C 0 0 0 0 0 0 1.6700 0.0300 0.0000 C 0 0 0 0 0 0 2.5400 0.5400 0.0000 C 0 0 0 0 0 0 3.4100 0.0300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 12 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 M END > (9347) ST093592 > (9347) C10H17N3O > (9347) 195.264602661133 > (9347) > (9347) 117 > (9347) C > (9347) 10 > (9347) MyriaScreenII > (9347) http://myriascreen.com/ > (9347) o1nc(nc1C1CCNCC1)CCC > (9347) 5-(4-piperidyl)-3-propyl-1,2,4-oxadiazole > (9347) 4 > (9347) 4 > (9347) 3 > (9347) -3.18968629837036 > (9347) 1.25120389461517 > (9347) 1 > (9347) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 1 0 0 0 0 0999 V2000 1.7200 1.4800 0.0000 N 0 0 0 0 0 0 1.7400 0.5300 0.0000 C 0 0 2 0 0 0 1.7800 -0.1200 0.0000 H 0 0 0 0 0 0 0.8800 0.0300 0.0000 C 0 0 0 0 0 0 0.0500 0.5100 0.0000 C 0 0 0 0 0 0 -0.7800 0.0900 0.0000 C 0 0 0 0 0 0 -0.8000 -0.9600 0.0000 C 0 0 0 0 0 0 -1.7100 -1.4800 0.0000 C 0 0 0 0 0 0 -2.6100 -0.9400 0.0000 C 0 0 0 0 0 0 -2.6000 0.1100 0.0000 C 0 0 0 0 0 0 -1.6900 0.6200 0.0000 C 0 0 0 0 0 0 0.0500 -1.4100 0.0000 C 0 0 0 0 0 0 0.8800 -0.9300 0.0000 C 0 0 0 0 0 0 2.6100 0.0300 0.0000 C 0 0 0 0 0 0 2 1 1 0 2 3 1 6 2 4 1 0 2 14 1 0 4 5 2 0 4 13 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 12 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 2 0 M END > (9348) ST093595 > (9348) C12H13N > (9348) 171.241958618164 > (9348) > (9348) 117 > (9348) D > (9348) 10 > (9348) MyriaScreenII > (9348) http://myriascreen.com/ > (9348) N[C@H](c1ccc2ccccc2c1)C > (9348) (1S)-1-(2-naphthyl)ethylamine > (9348) 1 > (9348) 4 > (9348) 1 > (9348) -3.69457960128784 > (9348) 3.00033521652222 > (9348) 0 > (9348) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 1 0 0 0 0 0999 V2000 1.4100 0.2800 0.0000 N 0 0 0 0 0 0 2.3700 0.0200 0.0000 C 0 0 0 0 0 0 2.9100 0.8600 0.0000 C 0 0 0 0 0 0 2.2900 1.6300 0.0000 C 0 0 0 0 0 0 1.3600 1.2700 0.0000 C 0 0 0 0 0 0 0.5500 -0.2300 0.0000 C 0 0 0 0 0 0 -0.3100 0.2700 0.0000 C 0 0 1 0 0 0 0.2500 0.5900 0.0000 H 0 0 0 0 0 0 -1.1700 -0.2300 0.0000 C 0 0 0 0 0 0 -1.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -2.0400 -1.7500 0.0000 C 0 0 0 0 0 0 -2.9100 -1.2500 0.0000 C 0 0 0 0 0 0 -2.9100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.0400 0.2700 0.0000 C 0 0 0 0 0 0 -0.3200 1.2600 0.0000 N 0 0 0 0 0 0 -1.1900 1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 7 6 1 0 7 8 1 6 7 9 1 0 7 15 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 M END > (9349) ST093596 > (9349) C13H20N2 > (9349) 204.315277099609 > (9349) > (9349) 117 > (9349) E > (9349) 10 > (9349) MyriaScreenII > (9349) http://myriascreen.com/ > (9349) N1(CCCC1)C[C@@H](c1ccccc1)NC > (9349) ((1R)-1-phenyl-2-pyrrolidinylethyl)methylamine > (9349) 2 > (9349) 4 > (9349) 1 > (9349) -3.69412112236023 > (9349) 2.34990310668945 > (9349) 0 > (9349) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -2.6300 -0.1700 0.0000 C 0 0 0 0 0 0 -2.6400 -1.1700 0.0000 C 0 0 0 0 0 0 -1.7700 -1.6700 0.0000 C 0 0 0 0 0 0 -0.9100 -1.1700 0.0000 C 0 0 0 0 0 0 -0.9100 -0.1600 0.0000 C 0 0 0 0 0 0 -1.7700 0.3300 0.0000 C 0 0 0 0 0 0 0.0500 0.1500 0.0000 C 0 0 0 0 0 0 0.6400 -0.6700 0.0000 C 0 0 0 0 0 0 0.0500 -1.4800 0.0000 N 0 0 0 0 0 0 0.9100 0.6500 0.0000 C 0 0 0 0 0 0 0.9000 1.6500 0.0000 C 0 0 0 0 0 0 1.7600 2.1600 0.0000 N 0 0 0 0 0 0 -3.5000 0.3300 0.0000 Br 0 0 0 0 0 0 1.2200 3.0900 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 11 12 1 0 M CHG 2 12 1 14 -1 M END > (9350) ST093597 > (9350) C10H12BrClN2 > (9350) 275.575469970703 > (9350) > (9350) 117 > (9350) F > (9350) 10 > (9350) MyriaScreenII > (9350) http://myriascreen.com/ > (9350) c1(Br)cc2c(c[nH]c2cc1)CC[NH3+].[Cl-] > (9350) 2-(5-bromoindol-3-yl)ethylamine, chloride > (9350) 2 > (9350) 4 > (9350) 2 > (9350) -3.24585819244385 > (9350) 3.8787636756897 > (9350) 0 > (9350) 4 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 0 0 0 0 0 0999 V2000 -2.8600 -1.4900 0.0000 C 0 0 0 0 0 0 -1.9900 -0.9800 0.0000 C 0 0 0 0 0 0 -1.9900 0.0300 0.0000 C 0 0 0 0 0 0 -2.8600 0.5200 0.0000 C 0 0 0 0 0 0 -3.7300 0.0200 0.0000 C 0 0 0 0 0 0 -3.7300 -0.9800 0.0000 C 0 0 0 0 0 0 -4.6800 -1.2900 0.0000 O 0 0 0 0 0 0 -5.2700 -0.4800 0.0000 C 0 0 0 0 0 0 -4.6800 0.3300 0.0000 O 0 0 0 0 0 0 -1.1300 0.5300 0.0000 C 0 0 0 0 0 0 -0.2600 0.0300 0.0000 N 0 0 0 0 0 0 -0.1500 -0.9600 0.0000 N 0 0 0 0 0 0 0.8300 -1.1700 0.0000 N 0 0 0 0 0 0 1.3300 -0.3000 0.0000 N 0 0 0 0 0 0 0.6600 0.4500 0.0000 C 0 0 0 0 0 0 0.8600 1.4300 0.0000 S 0 0 0 0 0 0 1.8200 1.7400 0.0000 C 0 0 0 0 0 0 2.6800 1.2400 0.0000 C 0 0 0 0 0 0 2.6800 0.2500 0.0000 N 0 0 0 0 0 0 3.5300 -0.2500 0.0000 C 0 0 0 0 0 0 4.4000 0.2400 0.0000 C 0 0 0 0 0 0 4.4000 1.2400 0.0000 C 0 0 0 0 0 0 3.5400 1.7400 0.0000 N 0 0 0 0 0 0 5.2700 1.7400 0.0000 O 0 0 0 0 0 0 5.2500 -0.2600 0.0000 C 0 0 0 0 0 0 5.2500 -1.2500 0.0000 C 0 0 0 0 0 0 4.3900 -1.7400 0.0000 C 0 0 0 0 0 0 3.5300 -1.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 1 0 20 21 2 0 20 28 1 0 21 22 1 0 21 25 1 0 22 23 1 0 22 24 2 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (9351) ST093603 > (9351) C18H14N6O3S > (9351) 394.413787841797 > (9351) > (9351) 117 > (9351) G > (9351) 10 > (9351) MyriaScreenII > (9351) http://myriascreen.com/ > (9351) c1cc(cc2OCOc12)Cn1c(nnn1)SCc1[nH]c2c(c(n1)=O)cccc2 > (9351) 2-{[1-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)-1,2,3,4-tetraazol-5-ylthio]meth yl}hydroquinazolin-4-one > (9351) 9 > (9351) 4 > (9351) 5 > (9351) -4.58692312240601 > (9351) 3.24436593055725 > (9351) 3 > (9351) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 30 0 0 0 0 0 0 0 0999 V2000 -0.3800 0.9500 0.0000 C 0 0 0 0 0 0 -1.2200 0.4700 0.0000 N 0 0 0 0 0 0 -2.0500 0.9500 0.0000 C 0 0 0 0 0 0 -2.0500 1.9100 0.0000 C 0 0 0 0 0 0 -0.3800 1.9100 0.0000 C 0 0 0 0 0 0 0.4500 2.3800 0.0000 C 0 0 0 0 0 0 1.2800 1.9100 0.0000 C 0 0 0 0 0 0 1.2800 0.9500 0.0000 C 0 0 0 0 0 0 0.4700 0.4700 0.0000 C 0 0 0 0 0 0 0.4700 -0.4900 0.0000 N 0 0 0 0 0 0 1.3000 -0.9800 0.0000 C 0 0 0 0 0 0 2.1500 -0.4900 0.0000 C 0 0 0 0 0 0 2.9900 -0.9800 0.0000 N 0 0 0 0 0 0 2.9900 -1.9500 0.0000 C 0 0 0 0 0 0 3.8300 -2.4400 0.0000 C 0 0 0 0 0 0 4.6800 -1.9500 0.0000 C 0 0 0 0 0 0 4.6800 -0.9800 0.0000 C 0 0 0 0 0 0 3.8300 -0.4900 0.0000 C 0 0 0 0 0 0 1.3000 -1.9500 0.0000 O 0 0 0 0 0 0 -0.3700 -0.9800 0.0000 C 0 0 0 0 0 0 -1.2200 -0.4900 0.0000 C 0 0 0 0 0 0 -2.9200 2.4400 0.0000 C 0 0 0 0 0 0 -3.8000 1.9400 0.0000 C 0 0 0 0 0 0 -3.8000 0.9300 0.0000 C 0 0 0 0 0 0 -2.9200 0.4100 0.0000 C 0 0 0 0 0 0 -4.6800 2.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 25 2 0 4 5 1 0 4 22 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 20 1 0 11 12 1 0 11 19 2 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 20 21 1 0 22 23 1 0 23 24 2 0 23 26 1 0 24 25 1 0 M END > (9352) ST093606 > (9352) C22H29N3O > (9352) 351.491882324219 > (9352) > (9352) 117 > (9352) H > (9352) 10 > (9352) MyriaScreenII > (9352) http://myriascreen.com/ > (9352) c12n3c4ccc(cc4c1CCCC2N(C(CN1CCCCC1)=O)CC3)C > (9352) > (9352) 4 > (9352) 4 > (9352) 1 > (9352) -5.55159664154053 > (9352) 5.72190380096436 > (9352) 1 > (9352) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 31 0 0 0 0 0 0 0 0999 V2000 -0.8100 0.9400 0.0000 C 0 0 0 0 0 0 -1.6500 0.4600 0.0000 N 0 0 0 0 0 0 -2.4700 0.9400 0.0000 C 0 0 0 0 0 0 -2.4700 1.9100 0.0000 C 0 0 0 0 0 0 -0.8100 1.9100 0.0000 C 0 0 0 0 0 0 0.0400 2.3900 0.0000 C 0 0 0 0 0 0 0.8600 1.9100 0.0000 C 0 0 0 0 0 0 0.8600 0.9400 0.0000 C 0 0 0 0 0 0 0.0500 0.4600 0.0000 C 0 0 0 0 0 0 0.0500 -0.5100 0.0000 N 0 0 0 0 0 0 0.8900 -0.9800 0.0000 C 0 0 0 0 0 0 1.7300 -0.5100 0.0000 C 0 0 0 0 0 0 2.5800 -0.9800 0.0000 N 0 0 0 0 0 0 3.4200 -0.5100 0.0000 C 0 0 0 0 0 0 4.2600 -0.9800 0.0000 C 0 0 0 0 0 0 4.2600 -1.9500 0.0000 C 0 0 0 0 0 0 3.4200 -2.4400 0.0000 C 0 0 0 0 0 0 2.5800 -1.9500 0.0000 C 0 0 0 0 0 0 5.1100 -2.4400 0.0000 C 0 0 0 0 0 0 0.8900 -1.9500 0.0000 O 0 0 0 0 0 0 -0.7900 -0.9800 0.0000 C 0 0 0 0 0 0 -1.6500 -0.5100 0.0000 C 0 0 0 0 0 0 -3.3500 2.4400 0.0000 C 0 0 0 0 0 0 -4.2200 1.9400 0.0000 C 0 0 0 0 0 0 -4.2200 0.9300 0.0000 C 0 0 0 0 0 0 -3.3500 0.4200 0.0000 C 0 0 0 0 0 0 -5.1100 2.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 26 2 0 4 5 1 0 4 23 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 21 1 0 11 12 1 0 11 20 2 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 19 1 0 17 18 1 0 21 22 1 0 23 24 1 0 24 25 2 0 24 27 1 0 25 26 1 0 M END > (9353) ST093607 > (9353) C23H31N3O > (9353) 365.518768310547 > (9353) > (9353) 117 > (9353) A > (9353) 11 > (9353) MyriaScreenII > (9353) http://myriascreen.com/ > (9353) c12n3c4ccc(cc4c1CCCC2N(C(CN1CCC(CC1)C)=O)CC3)C > (9353) > (9353) 4 > (9353) 3 > (9353) 1 > (9353) -5.78257131576538 > (9353) 6.21895456314087 > (9353) 1 > (9353) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.5800 0.1200 0.0000 N 0 0 0 0 0 0 0.2700 -0.8300 0.0000 C 0 0 0 0 0 0 -0.7300 -0.8300 0.0000 C 0 0 0 0 0 0 -1.0400 0.1200 0.0000 O 0 0 0 0 0 0 -0.2300 0.7100 0.0000 C 0 0 0 0 0 0 -0.2300 1.7100 0.0000 O 0 0 0 0 0 0 -1.3200 -1.6400 0.0000 C 0 0 0 0 0 0 -2.3200 -1.5300 0.0000 C 0 0 0 0 0 0 -2.9100 -2.3300 0.0000 C 0 0 0 0 0 0 -2.5000 -3.2500 0.0000 C 0 0 0 0 0 0 -1.5000 -3.3500 0.0000 C 0 0 0 0 0 0 -0.9200 -2.5400 0.0000 C 0 0 0 0 0 0 0.8600 -1.6400 0.0000 C 0 0 0 0 0 0 1.8500 -1.5300 0.0000 C 0 0 0 0 0 0 2.4400 -2.3400 0.0000 C 0 0 0 0 0 0 2.0300 -3.2500 0.0000 C 0 0 0 0 0 0 1.0300 -3.3500 0.0000 C 0 0 0 0 0 0 0.4500 -2.5500 0.0000 C 0 0 0 0 0 0 1.2600 -0.6700 0.0000 O 0 0 0 0 0 0 1.5300 0.4300 0.0000 C 0 0 0 0 0 0 1.7400 1.4100 0.0000 C 0 0 0 0 0 0 2.7000 1.7100 0.0000 C 0 0 0 0 0 0 2.9100 2.6800 0.0000 N 0 0 0 0 0 0 2.1700 3.3600 0.0000 C 0 0 0 0 0 0 1.2100 3.0400 0.0000 C 0 0 0 0 0 0 1.0000 2.0700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 1 0 2 3 1 0 2 13 1 0 2 19 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 M END > (9354) ST093608 > (9354) C21H18N2O3 > (9354) 346.385589599609 > (9354) > (9354) 117 > (9354) B > (9354) 11 > (9354) MyriaScreenII > (9354) http://myriascreen.com/ > (9354) N1(C(C(c2ccccc2)OC1=O)(c1ccccc1)O)Cc1cnccc1 > (9354) 4-hydroxy-4,5-diphenyl-3-(3-pyridylmethyl)-1,3-oxazolidin-2-one > (9354) 5 > (9354) 4 > (9354) 3 > (9354) -4.80903100967407 > (9354) 4.17201709747314 > (9354) 3 > (9354) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 1.3100 1.2400 0.0000 C 0 0 0 0 0 0 1.3100 2.2500 0.0000 C 0 0 0 0 0 0 0.4400 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 2.2500 0.0000 C 0 0 0 0 0 0 -0.4400 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 0.7400 0.0000 C 0 0 0 0 0 0 0.4300 -0.2600 0.0000 C 0 0 0 0 0 0 1.2800 -0.7500 0.0000 C 0 0 0 0 0 0 1.2800 -1.7500 0.0000 C 0 0 0 0 0 0 0.4100 -2.2500 0.0000 C 0 0 0 0 0 0 -0.4500 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4400 -0.7500 0.0000 C 0 0 0 0 0 0 0.4100 -3.2500 0.0000 O 0 0 0 0 0 0 -0.4600 -3.7400 0.0000 C 0 0 0 0 0 0 -0.4600 -4.7500 0.0000 C 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 -2.1600 1.2500 0.0000 N 0 0 0 0 0 0 -2.1600 2.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.7500 0.0000 C 0 0 0 0 0 0 -3.0300 0.7400 0.0000 C 0 0 0 0 0 0 0.4500 3.7500 0.0000 C 0 0 0 0 0 0 0.4500 4.7500 0.0000 N 0 0 0 0 0 0 2.1800 2.7400 0.0000 N 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 2.2500 0.0000 N 0 0 0 0 0 0 1.8000 0.3700 0.0000 C 0 0 0 0 0 0 2.2900 -0.4800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 1 0 1 26 1 0 2 3 2 0 2 23 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 19 2 0 5 6 1 0 5 16 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 17 20 1 0 18 19 1 0 21 22 3 0 24 25 3 0 26 27 3 0 M END > (9355) ST093610 > (9355) C21H21N5O > (9355) 359.430847167969 > (9355) > (9355) 117 > (9355) C > (9355) 11 > (9355) MyriaScreenII > (9355) http://myriascreen.com/ > (9355) C1(C(=C(C#N)C=2C(C1c1ccc(cc1)OCC)CN(C)CC2)N)(C#N)C#N > (9355) 6-amino-8-(4-ethoxyphenyl)-2-methyl-1,2,3,7,8,8a-hexahydroisoquinoline-5,7,7-t ricarbonitrile > (9355) 6 > (9355) 4 > (9355) 1 > (9355) -4.04945850372314 > (9355) 1.46706223487854 > (9355) 1 > (9355) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 22 0 0 0 0 0 0 0 0999 V2000 -2.6000 1.4400 0.0000 C 0 0 0 0 0 0 -2.6000 0.4400 0.0000 C 0 0 0 0 0 0 -1.7400 -0.0600 0.0000 C 0 0 0 0 0 0 -0.8800 0.4400 0.0000 C 0 0 0 0 0 0 -0.8800 1.4400 0.0000 C 0 0 0 0 0 0 -1.7400 1.9300 0.0000 C 0 0 0 0 0 0 0.0700 1.7500 0.0000 N 0 0 0 0 0 0 0.6600 0.9400 0.0000 C 0 0 0 0 0 0 0.0700 0.1300 0.0000 C 0 0 0 0 0 0 0.4700 -0.7800 0.0000 N 0 0 0 0 0 0 1.4600 -0.9000 0.0000 C 0 0 0 0 0 0 2.0600 -0.0900 0.0000 N 0 0 0 0 0 0 1.6600 0.8400 0.0000 C 0 0 0 0 0 0 2.2400 1.6400 0.0000 O 0 0 0 0 0 0 3.0600 -0.1900 0.0000 C 0 0 0 0 0 0 3.4600 -1.1200 0.0000 C 0 0 0 0 0 0 2.8600 -1.9300 0.0000 C 0 0 0 0 0 0 1.8600 -1.8200 0.0000 S 0 0 0 0 0 0 -3.4600 -0.0500 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 18 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (9356) ST093613 > (9356) C13H10FN3OS > (9356) 275.306427001953 > (9356) > (9356) 117 > (9356) D > (9356) 11 > (9356) MyriaScreenII > (9356) http://myriascreen.com/ > (9356) c1c(cc2c(c1)[nH]c1c(n3c(nc21)SCCC3)=O)F > (9356) 10-fluoro-5-hydro-2H,3H,4H-indolo[3',2'-5,4]pyrimidino[2,1-b]1,3-thiazaperhydr oin-6-one > (9356) 4 > (9356) 4 > (9356) 0 > (9356) -4.07724094390869 > (9356) 3.00854659080505 > (9356) 1 > (9356) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 3.7800 0.7700 0.0000 C 0 0 0 0 0 0 4.6500 0.2700 0.0000 N 0 0 0 0 0 0 5.5100 0.7700 0.0000 C 0 0 0 0 0 0 6.5500 0.5800 0.0000 C 0 0 0 0 0 0 7.4400 1.1000 0.0000 C 0 0 0 0 0 0 8.1600 0.3800 0.0000 C 0 0 0 0 0 0 7.0600 0.6500 0.0000 C 0 0 0 0 0 0 6.9100 1.5600 0.0000 C 0 0 0 0 0 0 6.2600 2.2300 0.0000 C 0 0 0 0 0 0 7.3100 2.0700 0.0000 C 0 0 0 0 0 0 5.3900 1.7500 0.0000 C 0 0 0 0 0 0 6.2200 0.1700 0.0000 C 0 0 0 0 0 0 3.7800 1.7700 0.0000 O 0 0 0 0 0 0 2.9100 0.2700 0.0000 N 0 0 0 0 0 0 2.9200 -0.7300 0.0000 C 0 0 0 0 0 0 2.5700 -1.6700 0.0000 C 0 0 0 0 0 0 2.5600 -2.6700 0.0000 C 0 0 0 0 0 0 3.4200 -3.1700 0.0000 C 0 0 0 0 0 0 3.4200 -4.1700 0.0000 C 0 0 0 0 0 0 2.5500 -4.6700 0.0000 C 0 0 0 0 0 0 1.6800 -4.1500 0.0000 C 0 0 0 0 0 0 1.6900 -3.1600 0.0000 C 0 0 0 0 0 0 2.5400 -5.6600 0.0000 O 0 0 0 0 0 0 3.4000 -6.1700 0.0000 C 0 0 0 0 0 0 4.2800 -4.6800 0.0000 O 0 0 0 0 0 0 5.1500 -4.1800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 14 1 0 2 3 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 9 11 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 19 25 1 0 20 21 1 0 20 23 1 0 21 22 2 0 23 24 1 0 25 26 1 0 M END > (9357) ST093615 > (9357) C21H30N2O3 > (9357) 358.480865478516 > (9357) > (9357) 117 > (9357) E > (9357) 11 > (9357) MyriaScreenII > (9357) http://myriascreen.com/ > (9357) C(=O)(NCCc1cc(c(cc1)OC)OC)NC12CC3CC(CC(C3)C2)C1 > (9357) N-adamantanyl{[2-(3,4-dimethoxyphenyl)ethyl]amino}carboxamide > (9357) 5 > (9357) 3 > (9357) 5 > (9357) -5.41341686248779 > (9357) 6.3198127746582 > (9357) 3 > (9357) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.2800 -0.4700 0.0000 C 0 0 0 0 0 0 -0.7000 -0.5800 0.0000 C 0 0 0 0 0 0 -0.9300 -1.5500 0.0000 N 0 0 0 0 0 0 -0.0600 -2.0600 0.0000 C 0 0 0 0 0 0 0.6900 -1.4000 0.0000 C 0 0 0 0 0 0 1.6300 -1.7000 0.0000 C 0 0 0 0 0 0 1.8300 -2.6800 0.0000 C 0 0 0 0 0 0 1.0800 -3.3500 0.0000 C 0 0 0 0 0 0 0.1400 -3.0300 0.0000 C 0 0 0 0 0 0 2.7700 -3.0000 0.0000 Br 0 0 0 0 0 0 -1.3700 0.1700 0.0000 O 0 0 0 0 0 0 0.6900 0.4500 0.0000 C 0 0 0 0 0 0 0.1000 1.2600 0.0000 C 0 0 0 0 0 0 -0.8900 1.1700 0.0000 C 0 0 0 0 0 0 -0.8000 0.1700 0.0000 F 0 0 0 0 0 0 -0.9800 2.1700 0.0000 F 0 0 0 0 0 0 -1.8800 1.0900 0.0000 F 0 0 0 0 0 0 0.5200 2.1700 0.0000 C 0 0 0 0 0 0 1.5200 2.2700 0.0000 C 0 0 0 0 0 0 2.1000 1.4600 0.0000 C 0 0 0 0 0 0 1.6900 0.5500 0.0000 C 0 0 0 0 0 0 2.2800 -0.2500 0.0000 O 0 0 0 0 0 0 3.2700 -0.1300 0.0000 C 0 0 0 0 0 0 1.2800 -0.3400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 1 24 1 0 2 3 1 0 2 11 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 12 13 1 0 12 21 2 0 13 14 1 0 13 18 2 0 14 15 1 0 14 16 1 0 14 17 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (9358) ST093620 > (9358) C16H11BrF3NO3 > (9358) 402.16748046875 > (9358) > (9358) 117 > (9358) F > (9358) 11 > (9358) MyriaScreenII > (9358) http://myriascreen.com/ > (9358) C1(C(c2c(ccc(c2)Br)N1)(c1c(C(F)(F)F)cccc1OC)O)=O > (9358) 5-bromo-3-hydroxy-3-[6-methoxy-2-(trifluoromethyl)phenyl]indolin-2-one > (9358) 4 > (9358) 4 > (9358) 3 > (9358) -4.35313987731934 > (9358) 3.94688868522644 > (9358) 3 > (9358) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 3.1600 -0.7900 0.0000 C 0 0 0 0 0 0 2.1800 -1.0200 0.0000 C 0 0 0 0 0 0 2.4100 -1.9900 0.0000 C 0 0 0 0 0 0 1.2100 -1.2400 0.0000 C 0 0 0 0 0 0 0.9200 -2.2000 0.0000 C 0 0 0 0 0 0 1.9600 -0.0400 0.0000 N 0 0 0 0 0 0 1.0000 0.2500 0.0000 S 0 0 0 0 0 0 0.0400 0.5400 0.0000 C 0 0 0 0 0 0 -0.6900 -0.1400 0.0000 C 0 0 0 0 0 0 -1.6400 0.1500 0.0000 C 0 0 0 0 0 0 -1.8700 1.1200 0.0000 C 0 0 0 0 0 0 -1.1400 1.8100 0.0000 C 0 0 0 0 0 0 -0.1800 1.5200 0.0000 C 0 0 0 0 0 0 0.5500 2.2000 0.0000 C 0 0 0 0 0 0 -2.3700 -0.5300 0.0000 N 0 0 0 0 0 0 -2.2500 -1.5200 0.0000 C 0 0 0 0 0 0 -3.1600 -1.9500 0.0000 C 0 0 0 0 0 0 -3.8400 -1.2200 0.0000 C 0 0 0 0 0 0 -3.3600 -0.3400 0.0000 C 0 0 0 0 0 0 -3.7800 0.5600 0.0000 O 0 0 0 0 0 0 1.2900 1.2100 0.0000 O 0 0 0 0 0 0 0.7100 -0.7100 0.0000 O 0 0 0 0 0 0 3.4500 0.1700 0.0000 O 0 0 0 0 0 0 3.8400 -1.5200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 23 2 0 1 24 1 0 2 3 1 0 2 4 1 0 2 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 7 21 2 0 7 22 2 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 12 13 1 0 13 14 1 0 15 16 1 0 15 19 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 M END > (9359) ST093627 > (9359) C16H22N2O5S > (9359) 354.427154541016 > (9359) > (9359) 117 > (9359) G > (9359) 11 > (9359) MyriaScreenII > (9359) http://myriascreen.com/ > (9359) C(C(NS(c1cc(ccc1C)N1C(CCC1)=O)(=O)=O)(C)CC)(O)=O > (9359) 2-methyl-2-({[2-methyl-5-(2-oxopyrrolidinyl)phenyl]sulfonyl}amino)butanoic aci d > (9359) 7 > (9359) 4 > (9359) 5 > (9359) -3.98547148704529 > (9359) 2.11858177185059 > (9359) 5 > (9359) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 3.0300 1.2400 0.0000 C 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 1.3100 1.2400 0.0000 C 0 0 0 0 0 0 1.3100 0.2400 0.0000 N 0 0 0 0 0 0 0.4500 -0.2600 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -1.2900 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1500 0.2500 0.0000 C 0 0 0 0 0 0 -2.1500 1.2500 0.0000 C 0 0 0 0 0 0 -1.2900 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.7600 0.0000 Cl 0 0 0 0 0 0 0.4600 -1.2700 0.0000 C 0 0 0 0 0 0 1.3100 -1.7600 0.0000 N 0 0 0 0 0 0 2.1700 -0.2600 0.0000 C 0 0 0 0 0 0 3.0300 0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 13 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 1 0 15 16 1 0 M END > (9360) ST093628 > (9360) C13H19ClN2 > (9360) 238.760040283203 > (9360) > (9360) 117 > (9360) H > (9360) 11 > (9360) MyriaScreenII > (9360) http://myriascreen.com/ > (9360) C1CCN(C(c2ccc(cc2)Cl)CN)CC1 > (9360) 2-(4-chlorophenyl)-2-piperidylethylamine > (9360) 2 > (9360) 4 > (9360) 1 > (9360) -3.89210677146912 > (9360) 2.9167811870575 > (9360) 0 > (9360) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.4400 0.5200 0.0000 C 0 0 0 0 0 0 -2.4400 1.4200 0.0000 O 0 0 0 0 0 0 -3.5300 0.5500 0.0000 C 0 0 0 0 0 0 -1.4700 0.5200 0.0000 N 0 0 0 0 0 0 -0.8300 0.1400 0.0000 C 0 0 0 0 0 0 0.0700 0.6600 0.0000 C 0 0 0 0 0 0 0.9700 0.1400 0.0000 C 0 0 0 0 0 0 0.9700 -0.8900 0.0000 C 0 0 0 0 0 0 1.8700 -1.4200 0.0000 O 0 0 0 0 0 0 2.7700 -0.8900 0.0000 C 0 0 0 0 0 0 3.5300 -1.3300 0.0000 O 0 0 0 0 0 0 2.7700 0.1400 0.0000 C 0 0 0 0 0 0 1.8700 0.6600 0.0000 C 0 0 0 0 0 0 0.0700 -1.4200 0.0000 C 0 0 0 0 0 0 -0.8300 -0.8900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 4 5 1 0 5 6 2 0 5 15 1 0 6 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 14 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 14 15 2 0 M END > (9361) S372951 > (9361) C11H9NO3 > (9361) 203.197402954102 > (9361) > (9361) 118 > (9361) A > (9361) 2 > (9361) MyriaScreenII > (9361) http://myriascreen.com/ > (9361) C(=O)(C)Nc1cc2c(oc(=O)cc2)cc1 > (9361) N-(2-oxochromen-6-yl)acetamide > (9361) 4 > (9361) 4 > (9361) 0 > (9361) -3.01715183258057 > (9361) 0.892914116382599 > (9361) 3 > (9361) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 2.1400 0.8500 0.0000 O 0 0 0 0 0 0 2.1400 -0.0400 0.0000 C 0 0 0 0 0 0 3.1200 -0.0400 0.0000 N 0 0 0 0 0 0 0.8500 -0.0600 0.0000 N 0 0 0 0 0 0 -0.1400 -0.0600 0.0000 C 0 0 0 0 0 0 -0.6400 -0.9200 0.0000 C 0 0 0 0 0 0 -1.6300 -0.9200 0.0000 C 0 0 0 0 0 0 -2.1300 -0.0600 0.0000 C 0 0 0 0 0 0 -1.6300 0.8000 0.0000 C 0 0 0 0 0 0 -0.6400 0.8000 0.0000 O 0 0 0 0 0 0 -2.0000 1.8200 0.0000 C 0 0 0 0 0 0 -2.8400 1.8800 0.0000 O 0 0 0 0 0 0 -3.1200 -0.0600 0.0000 O 0 0 0 0 0 0 -1.8900 -1.8800 0.0000 O 0 0 0 0 0 0 -0.1000 -1.7200 0.0000 O 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 6 15 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 11 1 0 11 12 1 0 M END > (9362) S373486 > (9362) C7H14N2O6 > (9362) 222.198043823242 > (9362) > (9362) 118 > (9362) B > (9362) 2 > (9362) MyriaScreenII > (9362) http://myriascreen.com/ > (9362) O=C(N)NC1C(C(C(C(O1)CO)O)O)O > (9362) N-[(4S,5S,3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydropyran -2-yl)]aminoamide > (9362) 8 > (9362) 3 > (9362) 2 > (9362) -1.17905473709106 > (9362) -4.08966302871704 > (9362) 6 > (9362) 7 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 1.2900 -0.7600 0.0000 N 0 0 0 0 0 0 0.3800 -0.2400 0.0000 C 0 0 0 0 0 0 0.3800 0.8200 0.0000 C 0 0 0 0 0 0 -0.5400 1.3400 0.0000 C 0 0 0 0 0 0 -1.4400 0.8100 0.0000 C 0 0 0 0 0 0 -1.4400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.5400 -0.7600 0.0000 C 0 0 0 0 0 0 -2.1900 1.2400 0.0000 C 0 0 0 0 0 0 1.2900 1.3400 0.0000 C 0 0 0 0 0 0 2.1900 0.8100 0.0000 C 0 0 0 0 0 0 2.1900 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 9 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 9 10 1 0 10 11 1 0 M END > (9363) S373648 > (9363) C10H13N > (9363) 147.219955444336 > (9363) > (9363) 118 > (9363) C > (9363) 2 > (9363) MyriaScreenII > (9363) http://myriascreen.com/ > (9363) N1CCCc2c1ccc(c2)C > (9363) 6-methyl-1,2,3,4-tetrahydroquinoline > (9363) 1 > (9363) 4 > (9363) 0 > (9363) -3.64257168769836 > (9363) 3.27526807785034 > (9363) 0 > (9363) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 0.1000 -0.8000 0.0000 N 0 0 0 0 0 0 -0.8200 -0.2700 0.0000 C 0 0 0 0 0 0 -0.8200 0.7100 0.0000 C 0 0 0 0 0 0 1.0200 0.7100 0.0000 N 0 0 0 0 0 0 1.0200 -0.2700 0.0000 C 0 0 0 0 0 0 1.6900 -0.6500 0.0000 C 0 0 0 0 0 0 2.5500 -0.1500 0.0000 C 0 0 0 0 0 0 3.4000 -0.6400 0.0000 O 0 0 0 0 0 0 -1.6700 1.2000 0.0000 C 0 0 0 0 0 0 -2.5200 0.7100 0.0000 C 0 0 0 0 0 0 -2.5200 -0.2600 0.0000 C 0 0 0 0 0 0 -1.6700 -0.7600 0.0000 C 0 0 0 0 0 0 -3.3400 -0.7100 0.0000 C 0 0 0 0 0 0 -3.4000 1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 12 1 0 3 4 1 0 3 9 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 2 0 10 11 1 0 10 14 1 0 11 12 2 0 11 13 1 0 M END > (9364) S373680 > (9364) C11H14N2O > (9364) 190.245040893555 > (9364) > (9364) 118 > (9364) D > (9364) 2 > (9364) MyriaScreenII > (9364) http://myriascreen.com/ > (9364) [nH]1c2c(nc1CCO)cc(c(c2)C)C > (9364) 2-(5,6-dimethylbenzimidazol-2-yl)ethan-1-ol > (9364) 3 > (9364) 4 > (9364) 2 > (9364) -3.61352872848511 > (9364) 2.78600907325745 > (9364) 1 > (9364) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 29 0 0 0 0 0 0 0 0999 V2000 3.5000 0.6200 0.0000 C 0 0 0 0 0 0 2.7000 1.0900 0.0000 C 0 0 0 0 0 0 1.9000 0.6300 0.0000 C 0 0 0 0 0 0 1.9000 -0.3000 0.0000 C 0 0 0 0 0 0 2.7000 -0.7600 0.0000 C 0 0 0 0 0 0 3.5000 -0.3000 0.0000 C 0 0 0 0 0 0 4.3700 -0.6100 0.0000 C 0 0 0 0 0 0 5.2400 -0.1900 0.0000 C 0 0 0 0 0 0 5.2400 0.6200 0.0000 C 0 0 0 0 0 0 3.1400 0.2000 0.0000 C 0 0 0 0 0 0 1.5300 1.4000 0.0000 O 0 0 0 0 0 0 0.6100 1.3700 0.0000 C 0 0 0 0 0 0 -0.2300 0.5400 0.0000 C 0 0 0 0 0 0 -0.7400 -0.3100 0.0000 O 0 0 0 0 0 0 -0.4800 -1.1800 0.0000 C 0 0 0 0 0 0 -1.2600 -1.6700 0.0000 C 0 0 0 0 0 0 -1.2100 -2.6000 0.0000 C 0 0 0 0 0 0 -0.3900 -3.0200 0.0000 C 0 0 0 0 0 0 0.3800 -2.5200 0.0000 C 0 0 0 0 0 0 0.3400 -1.5900 0.0000 C 0 0 0 0 0 0 -0.7200 -2.4800 0.0000 C 0 0 0 0 0 0 -0.5300 -3.9600 0.0000 C 0 0 0 0 0 0 -1.3000 -4.5400 0.0000 C 0 0 0 0 0 0 -2.0200 -4.1700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 11 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 24 1 0 18 19 1 0 18 22 1 0 19 20 1 0 19 21 1 0 22 23 1 0 23 24 2 0 M END > (9365) S375233 > (9365) C22H30O2 > (9365) 326.47900390625 > (9365) > (9365) 118 > (9365) E > (9365) 2 > (9365) MyriaScreenII > (9365) http://myriascreen.com/ > (9365) C1C(C2C3C(C1C2)CC=C3)OCCOC1C2C3C(C(C1)C2)CC=C3 > (9365) 9-(2-tricyclo[5.2.1.0<2,6>]dec-4-en-8-yloxyethoxy)tricyclo[5.2.1.0<2,6>]dec-3- ene > (9365) 2 > (9365) 3 > (9365) 5 > (9365) -5.6722993850708 > (9365) 6.87717247009277 > (9365) 2 > (9365) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.5900 -0.6100 0.0000 C 0 0 0 0 0 0 -2.5900 -0.6000 0.0000 C 0 0 0 0 0 0 -3.1000 0.2600 0.0000 C 0 0 0 0 0 0 -2.5900 1.1300 0.0000 C 0 0 0 0 0 0 -1.5900 1.1300 0.0000 C 0 0 0 0 0 0 -1.0800 0.2600 0.0000 C 0 0 0 0 0 0 -0.2400 0.2600 0.0000 C 0 0 0 0 0 0 1.0900 0.2600 0.0000 C 0 0 0 0 0 0 1.6000 1.1300 0.0000 C 0 0 0 0 0 0 2.6000 1.1300 0.0000 C 0 0 0 0 0 0 3.1000 0.2600 0.0000 C 0 0 0 0 0 0 2.6000 -0.6100 0.0000 C 0 0 0 0 0 0 1.6000 -0.6100 0.0000 C 0 0 0 0 0 0 1.1300 -1.3900 0.0000 C 0 0 0 0 0 0 0.4900 1.3900 0.0000 C 0 0 0 0 0 0 -0.5200 1.3800 0.0000 O 0 0 0 0 0 0 -0.2400 -0.6100 0.0000 O 0 0 0 0 0 0 -1.2400 -1.2100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 17 1 0 8 9 1 0 8 13 1 0 8 15 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 M END > (9366) S375802 > (9366) C16H26O2 > (9366) 250.381240844727 > (9366) > (9366) 118 > (9366) F > (9366) 2 > (9366) MyriaScreenII > (9366) http://myriascreen.com/ > (9366) C1C(C(CC=C1)C(C1(CC=CCC1C)CO)O)C > (9366) [1-(hydroxymethyl)-6-methylcyclohex-3-enyl](6-methylcyclohex-3-enyl)methan-1-o l > (9366) 2 > (9366) 4 > (9366) 5 > (9366) -4.47916793823242 > (9366) 4.57101726531982 > (9366) 2 > (9366) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -4.6100 0.8700 0.0000 O 0 0 0 0 0 0 -4.1000 1.7600 0.0000 C 0 0 0 0 0 0 -3.0700 1.7600 0.0000 C 0 0 0 0 0 0 -2.5600 0.8800 0.0000 N 0 0 0 0 0 0 -3.0700 -0.0100 0.0000 C 0 0 0 0 0 0 -4.1000 -0.0100 0.0000 C 0 0 0 0 0 0 -1.5500 0.8800 0.0000 C 0 0 0 0 0 0 -0.8400 0.4600 0.0000 C 0 0 0 0 0 0 0.0500 0.9800 0.0000 O 0 0 0 0 0 0 0.9500 0.4600 0.0000 C 0 0 0 0 0 0 0.9500 -0.5600 0.0000 C 0 0 0 0 0 0 0.0500 -1.0700 0.0000 O 0 0 0 0 0 0 -0.8400 -0.5600 0.0000 C 0 0 0 0 0 0 1.5100 -0.8800 0.0000 C 0 0 0 0 0 0 2.5600 -0.8800 0.0000 N 0 0 0 0 0 0 3.0700 -1.7700 0.0000 C 0 0 0 0 0 0 4.1000 -1.7700 0.0000 C 0 0 0 0 0 0 4.6100 -0.8900 0.0000 O 0 0 0 0 0 0 4.1000 0.0000 0.0000 C 0 0 0 0 0 0 3.0700 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (9367) S375853 > (9367) C14H26N2O4 > (9367) 286.371520996094 > (9367) > (9367) 118 > (9367) G > (9367) 2 > (9367) MyriaScreenII > (9367) http://myriascreen.com/ > (9367) O1CCN(CC1)CC1OCC(OC1)CN1CCOCC1 > (9367) 2,5-bis(morpholin-4-ylmethyl)-1,4-dioxane > (9367) 6 > (9367) 4 > (9367) 2 > (9367) -2.90739464759827 > (9367) -1.51921737194061 > (9367) 4 > (9367) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -4.3600 1.8400 0.0000 C 0 0 0 0 0 0 -3.3500 1.8300 0.0000 C 0 0 0 0 0 0 -2.8400 0.9600 0.0000 C 0 0 0 0 0 0 -3.3500 0.0900 0.0000 C 0 0 0 0 0 0 -4.3600 0.0900 0.0000 C 0 0 0 0 0 0 -4.8700 0.9600 0.0000 C 0 0 0 0 0 0 -2.1200 0.9600 0.0000 C 0 0 0 0 0 0 -1.2100 1.4900 0.0000 O 0 0 0 0 0 0 -0.3700 0.6500 0.0000 C 0 0 0 0 0 0 -0.3700 -0.3200 0.0000 C 0 0 0 0 0 0 -1.2400 -0.8200 0.0000 C 0 0 0 0 0 0 -1.2400 -1.8300 0.0000 C 0 0 0 0 0 0 -0.3700 -2.3400 0.0000 C 0 0 0 0 0 0 0.5100 -1.8300 0.0000 C 0 0 0 0 0 0 0.5100 -0.8200 0.0000 C 0 0 0 0 0 0 -1.7800 -0.2900 0.0000 C 0 0 0 0 0 0 0.8600 1.3600 0.0000 O 0 0 0 0 0 0 2.0100 0.6900 0.0000 C 0 0 0 0 0 0 2.8400 0.6900 0.0000 C 0 0 0 0 0 0 3.3500 -0.1800 0.0000 C 0 0 0 0 0 0 4.3600 -0.1800 0.0000 C 0 0 0 0 0 0 4.8700 0.6900 0.0000 C 0 0 0 0 0 0 4.3600 1.5700 0.0000 C 0 0 0 0 0 0 3.3500 1.5700 0.0000 C 0 0 0 0 0 0 2.7900 -0.7400 0.0000 C 0 0 0 0 0 0 -2.8400 2.3400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 26 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 17 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 24 1 0 20 21 1 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (9368) S375888 > (9368) C24H38O2 > (9368) 358.564514160156 > (9368) > (9368) 118 > (9368) H > (9368) 2 > (9368) MyriaScreenII > (9368) http://myriascreen.com/ > (9368) C1C(C(CC=C1)COC(C1C(CC=CC1)C)OCC1C(CC=CC1)C)C > (9368) bis[(6-methylcyclohex-3-enyl)methoxy](6-methylcyclohex-3-enyl)methane > (9368) 2 > (9368) 3 > (9368) 7 > (9368) -6.39510822296143 > (9368) 8.42389106750488 > (9368) 2 > (9368) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -1.5600 -1.0600 0.0000 N 0 0 0 0 0 0 -2.4900 -0.5200 0.0000 C 0 0 0 0 0 0 -2.4900 0.3100 0.0000 C 0 0 0 0 0 0 -0.6800 0.3100 0.0000 C 0 0 0 0 0 0 -0.0100 0.9800 0.0000 C 0 0 0 0 0 0 -0.0100 1.8100 0.0000 O 0 0 0 0 0 0 0.9700 0.9800 0.0000 O 0 0 0 0 0 0 1.4800 1.8600 0.0000 C 0 0 0 0 0 0 2.4900 1.8600 0.0000 C 0 0 0 0 0 0 -0.6800 -0.5500 0.0000 C 0 0 0 0 0 0 0.0200 -0.9500 0.0000 O 0 0 0 0 0 0 0.2000 -0.1900 0.0000 C 0 0 0 0 0 0 -1.5600 -1.8600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 13 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 10 1 0 4 12 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 10 11 2 0 M END > (9369) S377066 > (9369) C9H15NO3 > (9369) 185.223037719727 > (9369) > (9369) 118 > (9369) A > (9369) 3 > (9369) MyriaScreenII > (9369) http://myriascreen.com/ > (9369) N1(CCC(C(=O)OCC)(C1=O)C)C > (9369) ethyl 1,3-dimethyl-2-oxopyrrolidine-3-carboxylate > (9369) 4 > (9369) 4 > (9369) 3 > (9369) -3.13509654998779 > (9369) 1.1084052324295 > (9369) 3 > (9369) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -1.6000 -1.1100 0.0000 C 0 0 0 0 0 0 -2.6200 -1.1100 0.0000 C 0 0 0 0 0 0 -3.1400 -0.2300 0.0000 C 0 0 0 0 0 0 -2.6200 0.6700 0.0000 C 0 0 0 0 0 0 -1.6000 0.6700 0.0000 C 0 0 0 0 0 0 -1.0800 -0.2300 0.0000 C 0 0 0 0 0 0 -0.3200 -0.2300 0.0000 O 0 0 0 0 0 0 0.8600 -0.2200 0.0000 C 0 0 0 0 0 0 1.7000 0.6400 0.0000 C 0 0 0 0 0 0 3.2100 0.6100 0.0000 C 0 0 0 0 0 0 3.9400 -0.1300 0.0000 O 0 0 0 0 0 0 1.7100 1.6800 0.0000 O 0 0 0 0 0 0 -1.2600 1.2300 0.0000 C 0 0 0 0 0 0 -3.9400 -0.2000 0.0000 C 0 0 0 0 0 0 -1.2600 -1.6800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 3 4 2 0 3 14 1 0 4 5 1 0 5 6 2 0 5 13 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 12 1 0 10 11 1 0 M END > (9370) S377333 > (9370) C12H18O3 > (9370) 210.27311706543 > (9370) > (9370) 118 > (9370) B > (9370) 3 > (9370) MyriaScreenII > (9370) http://myriascreen.com/ > (9370) c1(cc(cc(c1OCC(CO)O)C)C)C > (9370) 3-(2,4,6-trimethylphenoxy)propane-1,2-diol > (9370) 3 > (9370) 4 > (9370) 5 > (9370) -3.54284262657166 > (9370) 2.37045931816101 > (9370) 3 > (9370) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -1.1700 0.9600 0.0000 C 0 0 0 0 0 0 -1.9300 0.5100 0.0000 O 0 0 0 0 0 0 -0.3700 0.5100 0.0000 C 0 0 0 0 0 0 -0.3700 -0.5400 0.0000 C 0 0 0 0 0 0 0.5400 -1.0700 0.0000 N 0 0 0 0 0 0 1.4500 -0.5400 0.0000 C 0 0 0 0 0 0 1.4500 0.5100 0.0000 N 0 0 0 0 0 0 0.5400 1.0300 0.0000 C 0 0 0 0 0 0 0.5400 1.6800 0.0000 O 0 0 0 0 0 0 2.1800 -0.9600 0.0000 N 0 0 0 0 0 0 2.8500 -1.8700 0.0000 C 0 0 0 0 0 0 3.9000 -1.8700 0.0000 C 0 0 0 0 0 0 2.1800 -0.0400 0.0000 C 0 0 0 0 0 0 3.0900 0.4800 0.0000 C 0 0 0 0 0 0 -1.7600 1.9600 0.0000 O 0 0 0 0 0 0 -2.8000 1.9500 0.0000 C 0 0 0 0 0 0 -3.3300 2.8600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 15 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 1 0 15 16 1 0 16 17 1 0 M END > (9371) S377848 > (9371) C11H17N3O3 > (9371) 239.274398803711 > (9371) > (9371) 118 > (9371) C > (9371) 3 > (9371) MyriaScreenII > (9371) http://myriascreen.com/ > (9371) C(=O)(c1cnc(nc1O)N(CC)CC)OCC > (9371) ethyl 2-(diethylamino)-4-hydroxypyrimidine-5-carboxylate > (9371) 6 > (9371) 4 > (9371) 6 > (9371) -3.26864862442017 > (9371) 1.00257897377014 > (9371) 3 > (9371) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -1.1500 -0.3700 0.0000 O 0 0 0 0 0 0 -1.1500 0.5800 0.0000 S 0 0 0 0 0 0 -1.1500 1.5300 0.0000 O 0 0 0 0 0 0 -0.3400 0.1100 0.0000 C 0 0 0 0 0 0 -0.3400 -0.9900 0.0000 C 0 0 0 0 0 0 0.6100 -1.5300 0.0000 N 0 0 0 0 0 0 1.5700 -0.9900 0.0000 C 0 0 0 0 0 0 1.5700 0.1100 0.0000 N 0 0 0 0 0 0 0.6100 0.6600 0.0000 C 0 0 0 0 0 0 0.6100 1.3300 0.0000 O 0 0 0 0 0 0 2.2500 -1.3900 0.0000 C 0 0 0 0 0 0 -2.2500 0.6100 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 2 0 2 4 1 0 2 12 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 M END > (9372) S378585 > (9372) C6H8N2O3S > (9372) 188.20719909668 > (9372) > (9372) 118 > (9372) D > (9372) 3 > (9372) MyriaScreenII > (9372) http://myriascreen.com/ > (9372) O=S(=O)(c1cnc(nc1O)C)C > (9372) 2-methyl-5-(methylsulfonyl)pyrimidin-4-ol > (9372) 5 > (9372) 4 > (9372) 2 > (9372) -2.10542798042297 > (9372) -1.77899694442749 > (9372) 3 > (9372) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.2400 1.2900 0.0000 C 0 0 0 0 0 0 -1.2400 2.2000 0.0000 O 0 0 0 0 0 0 -0.4500 0.8400 0.0000 C 0 0 0 0 0 0 -0.4500 -0.2100 0.0000 C 0 0 0 0 0 0 0.4500 -0.7300 0.0000 N 0 0 0 0 0 0 1.3500 -0.2100 0.0000 C 0 0 0 0 0 0 1.3500 0.8400 0.0000 N 0 0 0 0 0 0 0.4500 1.3600 0.0000 C 0 0 0 0 0 0 0.4500 2.0000 0.0000 O 0 0 0 0 0 0 2.0800 -0.6300 0.0000 N 0 0 0 0 0 0 2.0800 -1.6700 0.0000 C 0 0 0 0 0 0 2.9800 -2.2000 0.0000 C 0 0 0 0 0 0 3.8900 -1.6700 0.0000 C 0 0 0 0 0 0 3.8900 -0.6400 0.0000 C 0 0 0 0 0 0 2.9800 -0.1100 0.0000 C 0 0 0 0 0 0 -2.3200 1.2900 0.0000 O 0 0 0 0 0 0 -2.8400 2.2000 0.0000 C 0 0 0 0 0 0 -3.8900 2.2000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 16 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 M END > (9373) S381535 > (9373) C12H17N3O3 > (9373) 251.285400390625 > (9373) > (9373) 118 > (9373) E > (9373) 3 > (9373) MyriaScreenII > (9373) http://myriascreen.com/ > (9373) C(=O)(c1cnc(nc1O)N1CCCCC1)OCC > (9373) ethyl 4-hydroxy-2-piperidylpyrimidine-5-carboxylate > (9373) 6 > (9373) 4 > (9373) 4 > (9373) -3.40201258659363 > (9373) 1.28978741168976 > (9373) 3 > (9373) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.8100 -0.6600 0.0000 N 0 0 0 0 0 0 -0.8900 -0.1400 0.0000 C 0 0 0 0 0 0 -0.8900 0.9200 0.0000 C 0 0 0 0 0 0 -1.8100 1.4500 0.0000 C 0 0 0 0 0 0 -2.7200 0.9200 0.0000 C 0 0 0 0 0 0 -2.7200 -0.1400 0.0000 C 0 0 0 0 0 0 -0.2100 -0.5300 0.0000 C 0 0 0 0 0 0 0.6000 -0.5300 0.0000 N 0 0 0 0 0 0 1.1300 0.3900 0.0000 C 0 0 0 0 0 0 2.1900 0.3900 0.0000 C 0 0 0 0 0 0 2.7200 -0.5400 0.0000 C 0 0 0 0 0 0 2.1900 -1.4500 0.0000 C 0 0 0 0 0 0 1.1300 -1.4500 0.0000 C 0 0 0 0 0 0 2.5300 0.9800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 1 0 M END > (9374) S392448 > (9374) C11H16N2O > (9374) 192.260925292969 > (9374) > (9374) 118 > (9374) F > (9374) 3 > (9374) MyriaScreenII > (9374) http://myriascreen.com/ > (9374) n1ccccc1CN1CC(CCC1)O > (9374) 1-(2-pyridylmethyl)piperidin-3-ol > (9374) 3 > (9374) 4 > (9374) 3 > (9374) -2.94238018989563 > (9374) 0.229209646582603 > (9374) 1 > (9374) 1 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.5000 0.0000 N 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 S 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 S 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 5 7 1 0 M END > (9375) S396389 > (9375) C5H10N2S2 > (9375) 162.279876708984 > (9375) > (9375) 118 > (9375) G > (9375) 3 > (9375) MyriaScreenII > (9375) http://myriascreen.com/ > (9375) C1N(CN(C(S1)=S)C)C > (9375) 3,5-dimethyl-1,3,5-thiadiazaperhydroine-2-thione > (9375) 2 > (9375) 4 > (9375) 0 > (9375) -2.91421723365784 > (9375) 0.714493274688721 > (9375) 0 > (9375) 0 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.5600 -0.8500 0.0000 C 0 0 0 0 0 0 0.5600 0.0700 0.0000 C 0 0 0 0 0 0 1.3600 0.5300 0.0000 C 0 0 0 0 0 0 2.1600 0.0700 0.0000 C 0 0 0 0 0 0 2.1600 -0.8600 0.0000 C 0 0 0 0 0 0 1.3600 -1.3200 0.0000 C 0 0 0 0 0 0 0.1100 1.2500 0.0000 C 0 0 0 0 0 0 -0.6900 0.7800 0.0000 C 0 0 0 0 0 0 -1.5000 1.2500 0.0000 C 0 0 0 0 0 0 -2.3000 0.7800 0.0000 C 0 0 0 0 0 0 2.3000 1.3200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 7 1 0 3 11 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 M END > (9376) S406953 > (9376) C10H20O > (9376) 156.268203735352 > (9376) > (9376) 118 > (9376) H > (9376) 3 > (9376) MyriaScreenII > (9376) http://myriascreen.com/ > (9376) C1CC(CCC1)(CCCC)O > (9376) 1-butylcyclohexan-1-ol > (9376) 1 > (9376) 4 > (9376) 4 > (9376) -3.74582242965698 > (9376) 3.55628609657288 > (9376) 1 > (9376) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.6300 0.4900 0.0000 O 0 0 0 0 0 0 -0.2500 0.2700 0.0000 C 0 0 0 0 0 0 -0.2500 -0.7000 0.0000 C 0 0 0 0 0 0 -1.1000 -1.1800 0.0000 C 0 0 0 0 0 0 -1.1000 -2.1500 0.0000 C 0 0 0 0 0 0 -0.2500 -2.6400 0.0000 C 0 0 0 0 0 0 0.5800 -2.1500 0.0000 C 0 0 0 0 0 0 0.5900 -1.1800 0.0000 C 0 0 0 0 0 0 1.4200 -0.7000 0.0000 C 0 0 0 0 0 0 1.4200 0.2700 0.0000 C 0 0 0 0 0 0 0.5900 0.7600 0.0000 C 0 0 0 0 0 0 2.3600 0.8100 0.0000 C 0 0 0 0 0 0 2.3600 1.8700 0.0000 C 0 0 0 0 0 0 2.3600 2.7100 0.0000 O 0 0 0 0 0 0 3.4500 1.8700 0.0000 C 0 0 0 0 0 0 3.4600 0.1800 0.0000 C 0 0 0 0 0 0 3.4600 -0.7000 0.0000 C 0 0 0 0 0 0 3.6500 0.8800 0.0000 O 0 0 0 0 0 0 1.4200 1.0800 0.0000 C 0 0 0 0 0 0 -1.9400 -2.6400 0.0000 C 0 0 0 0 0 0 -2.7700 -2.1500 0.0000 C 0 0 0 0 0 0 -2.7700 -1.1800 0.0000 C 0 0 0 0 0 0 -1.9400 -0.7000 0.0000 C 0 0 0 0 0 0 -3.6500 -1.6400 0.0000 O 0 0 0 0 0 0 -1.1000 -0.3500 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 11 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 23 1 0 4 25 1 0 5 6 1 0 5 20 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 17 1 0 10 11 1 0 10 12 1 0 10 19 1 0 12 13 1 0 12 16 1 0 12 18 1 0 13 14 2 0 13 15 1 0 16 17 1 0 20 21 1 0 21 22 1 0 21 24 1 0 22 23 1 0 M END > (9377) S407828 > (9377) C21H32O4 > (9377) 348.482666015625 > (9377) > (9377) 118 > (9377) A > (9377) 4 > (9377) MyriaScreenII > (9377) http://myriascreen.com/ > (9377) O=C1C2C3(C(CCC2C2C(C1)(C(C(=O)C)(CC2)O)C)CC(CC3)O)C > (9377) (5R,14R)-14-acetyl-5,14-dihydroxy-2,15-dimethyl-17-oxotetracyclo[8.7.0.0<2,7>. 0<11,15>]heptadecane > (9377) 4 > (9377) 4 > (9377) 1 > (9377) -4.61563873291016 > (9377) 3.66533398628235 > (9377) 4 > (9377) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -1.2300 -0.1900 0.0000 N 0 0 0 0 0 0 -0.3500 0.3200 0.0000 C 0 0 0 0 0 0 -0.3500 1.3400 0.0000 C 0 0 0 0 0 0 -1.2300 1.8500 0.0000 C 0 0 0 0 0 0 -2.1100 1.3400 0.0000 C 0 0 0 0 0 0 -2.1100 0.3200 0.0000 C 0 0 0 0 0 0 0.3600 1.7400 0.0000 O 0 0 0 0 0 0 0.3600 -0.1400 0.0000 C 0 0 0 0 0 0 1.3800 -0.0700 0.0000 N 0 0 0 0 0 0 2.0800 0.6300 0.0000 C 0 0 0 0 0 0 2.1100 -0.8000 0.0000 C 0 0 0 0 0 0 -1.2300 -1.3400 0.0000 C 0 0 0 0 0 0 -0.3400 -1.8500 0.0000 C 0 0 0 0 0 0 0.5500 -1.3400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 12 1 0 2 3 1 0 2 8 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 8 9 1 0 9 10 1 0 9 11 1 0 12 13 1 0 13 14 1 0 M END > (9378) S407933 > (9378) C10H22N2O2 > (9378) 202.296966552734 > (9378) > (9378) 118 > (9378) B > (9378) 4 > (9378) MyriaScreenII > (9378) http://myriascreen.com/ > (9378) C1C(C(N(CC1)CCO)CN(C)C)O > (9378) 2-[(dimethylamino)methyl]-1-(2-hydroxyethyl)piperidin-3-ol > (9378) 4 > (9378) 4 > (9378) 5 > (9378) -2.59503197669983 > (9378) -0.80755478143692 > (9378) 2 > (9378) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 37 0 0 1 0 0 0 0 0999 V2000 1.6900 0.7400 0.0000 O 0 0 0 0 0 0 0.9000 0.2800 0.0000 C 0 0 0 0 0 0 0.0000 0.8000 0.0000 C 0 0 0 0 0 0 -1.0200 0.2100 0.0000 C 0 0 0 0 0 0 -1.0200 -0.6900 0.0000 C 0 0 0 0 0 0 -1.8000 -1.1400 0.0000 C 0 0 0 0 0 0 -2.5800 -0.6900 0.0000 C 0 0 0 0 0 0 -3.3700 -1.1400 0.0000 C 0 0 0 0 0 0 -4.1500 -0.6900 0.0000 C 0 0 0 0 0 0 -4.9400 -1.1400 0.0000 C 0 0 0 0 0 0 -4.9400 -2.0500 0.0000 C 0 0 0 0 0 0 -4.1500 -2.5000 0.0000 C 0 0 0 0 0 0 -3.3700 -2.0500 0.0000 C 0 0 0 0 0 0 -2.5800 -2.5000 0.0000 C 0 0 0 0 0 0 -1.8000 -2.0500 0.0000 C 0 0 0 0 0 0 -2.5800 -3.0600 0.0000 C 0 0 0 0 0 0 -3.3700 -2.9700 0.0000 O 0 0 0 0 0 0 -5.6400 -2.4600 0.0000 O 0 0 0 0 0 0 -3.3700 -0.3200 0.0000 C 0 0 0 0 0 0 -2.5800 0.2100 0.0000 C 0 0 0 0 0 0 -1.8000 0.6700 0.0000 C 0 0 0 0 0 0 0.9000 -0.6900 0.0000 C 0 0 0 0 0 0 -1.0200 1.0300 0.0000 C 0 0 0 0 0 0 0.0000 1.3600 0.0000 C 0 0 0 0 0 0 1.6900 1.3600 0.0000 C 0 0 2 0 0 0 3.0900 1.5700 0.0000 O 0 0 0 0 0 0 3.5600 2.9100 0.0000 C 0 0 0 0 0 0 4.6100 3.3700 0.0000 C 0 0 0 0 0 0 3.0600 3.1400 0.0000 C 0 0 0 0 0 0 2.6000 2.0000 0.0000 C 0 0 0 0 0 0 4.4900 4.2100 0.0000 C 0 0 0 0 0 0 -0.2800 2.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 25 1 1 1 2 3 1 0 2 22 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 21 1 0 4 23 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 15 1 0 7 8 1 0 7 20 1 0 8 9 1 0 8 13 1 0 8 19 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 18 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 14 16 1 0 20 21 1 0 25 24 1 0 24 32 1 0 25 26 1 0 25 30 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 31 1 0 29 30 1 0 M END > (9379) S408891 > (9379) C28H46O4 > (9379) 446.670837402344 > (9379) > (9379) 118 > (9379) C > (9379) 4 > (9379) MyriaScreenII > (9379) http://myriascreen.com/ > (9379) O1C2C(C3(C(C4C(C5(CCC(CC5(C(C4)C)O)O)C)CC3)C2)C)C([C]21OCC(CC2)C)C > (9379) (13S,24S,3R,12R)-3,13,15,19,25-pentamethyl-11-oxaspiro[2H-3,4,5,6-tetrahydropy ran-6,6'-pentacyclo[10.8.0.0<2,9>.0<4,8>.0<13,18>]icosane]-22,24-diol > (9379) 4 > (9379) 3 > (9379) 1 > (9379) -6.39975595474243 > (9379) 7.76161909103394 > (9379) 4 > (9379) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -2.2500 2.5200 0.0000 C 0 0 0 0 0 0 -2.1000 1.6900 0.0000 C 0 0 0 0 0 0 -1.1500 0.9400 0.0000 C 0 0 0 0 0 0 -0.1600 1.1200 0.0000 C 0 0 0 0 0 0 -0.1800 1.9600 0.0000 C 0 0 0 0 0 0 -1.2100 1.9400 0.0000 C 0 0 0 0 0 0 -1.7500 0.4300 0.0000 C 0 0 0 0 0 0 0.3000 0.5700 0.0000 N 0 0 0 0 0 0 -0.0200 -0.3300 0.0000 C 0 0 0 0 0 0 -0.0200 -1.2800 0.0000 C 0 0 0 0 0 0 -1.0700 -1.8800 0.0000 C 0 0 0 0 0 0 -1.0900 -2.8200 0.0000 C 0 0 0 0 0 0 -1.9300 -3.2700 0.0000 C 0 0 0 0 0 0 -2.7300 -2.7800 0.0000 C 0 0 0 0 0 0 -2.7100 -1.8400 0.0000 C 0 0 0 0 0 0 -1.8700 -1.3800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (9380) S409723 > (9380) C15H21N > (9380) 215.338485717773 > (9380) > (9380) 118 > (9380) D > (9380) 4 > (9380) MyriaScreenII > (9380) http://myriascreen.com/ > (9380) C1CC2C(CC1C2)NCCc1ccccc1 > (9380) bicyclo[2.2.1]hept-2-yl(2-phenylethyl)amine > (9380) 1 > (9380) 4 > (9380) 3 > (9380) -4.37871313095093 > (9380) 4.56078433990479 > (9380) 0 > (9380) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 0.2600 -2.4300 0.0000 O 0 0 0 0 0 0 1.2500 -2.4300 0.0000 C 0 0 0 0 0 0 1.2500 -3.2800 0.0000 O 0 0 0 0 0 0 2.2600 -2.4300 0.0000 C 0 0 0 0 0 0 -0.5000 -1.9900 0.0000 C 0 0 0 0 0 0 -0.5000 -1.0100 0.0000 C 0 0 0 0 0 0 0.3500 -0.5200 0.0000 C 0 0 0 0 0 0 2.5000 -0.5200 0.0000 C 0 0 0 0 0 0 2.5000 0.4200 0.0000 C 0 0 0 0 0 0 1.4000 1.0600 0.0000 C 0 0 0 0 0 0 0.3500 0.4600 0.0000 C 0 0 0 0 0 0 -0.5000 0.9500 0.0000 C 0 0 0 0 0 0 -1.3500 0.4600 0.0000 C 0 0 0 0 0 0 -1.3500 -0.5200 0.0000 C 0 0 0 0 0 0 -2.2000 -1.0100 0.0000 C 0 0 0 0 0 0 -2.2000 -1.9900 0.0000 C 0 0 0 0 0 0 -1.3500 -2.4800 0.0000 C 0 0 0 0 0 0 -3.0400 -2.4800 0.0000 C 0 0 0 0 0 0 -3.8900 -1.9900 0.0000 C 0 0 0 0 0 0 -3.8900 -1.0200 0.0000 C 0 0 0 0 0 0 -3.0400 -0.5200 0.0000 C 0 0 0 0 0 0 -4.6500 -2.4300 0.0000 O 0 0 0 0 0 0 -2.2000 -0.1900 0.0000 C 0 0 0 0 0 0 -0.5000 1.6200 0.0000 O 0 0 0 0 0 0 0.3500 1.2900 0.0000 C 0 0 0 0 0 0 1.4000 1.9800 0.0000 C 0 0 0 0 0 0 2.2500 2.4800 0.0000 C 0 0 0 0 0 0 3.1400 1.9700 0.0000 C 0 0 0 0 0 0 3.1400 0.7900 0.0000 C 0 0 0 0 0 0 3.1400 0.5000 0.0000 O 0 0 0 0 0 0 4.1600 0.7900 0.0000 O 0 0 0 0 0 0 4.6500 1.6500 0.0000 C 0 0 0 0 0 0 0.6300 2.3900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 4 1 0 5 6 1 0 5 17 1 0 6 7 1 0 6 14 1 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 26 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 24 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 21 1 0 15 23 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 19 22 1 0 20 21 1 0 26 27 1 0 26 33 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 M END > (9381) S411442 > (9381) C27H44O6 > (9381) 464.642761230469 > (9381) > (9381) 118 > (9381) E > (9381) 4 > (9381) MyriaScreenII > (9381) http://myriascreen.com/ > (9381) O(C(=O)C)C1C2C3CCC(C3(C(CC2C2(C(C1)CC(CC2)O)C)O)C)C(CCC(=O)OC)C > (9381) methyl 4-(9-acetyloxy-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11 ,15>]heptadec-14-yl)pentanoate > (9381) 6 > (9381) 3 > (9381) 9 > (9381) -6.19448709487915 > (9381) 7.04205560684204 > (9381) 6 > (9381) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 -2.1800 1.0900 0.0000 O 0 0 0 0 0 0 -1.4500 0.6800 0.0000 C 0 0 0 0 0 0 -0.6000 1.1700 0.0000 N 0 0 0 0 0 0 0.2500 0.6800 0.0000 C 0 0 0 0 0 0 0.2500 -0.3000 0.0000 N 0 0 0 0 0 0 1.0900 -0.7900 0.0000 N 0 0 0 0 0 0 2.1800 -0.1700 0.0000 C 0 0 0 0 0 0 2.1800 0.6800 0.0000 N 0 0 0 0 0 0 -0.6000 -0.8000 0.0000 C 0 0 0 0 0 0 -1.4500 -0.3000 0.0000 C 0 0 0 0 0 0 -0.6000 -1.6100 0.0000 N 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 9 10 2 0 9 11 1 0 M END > (9382) S412589 > (9382) C5H5N5O > (9382) 151.127807617188 > (9382) > (9382) 118 > (9382) F > (9382) 4 > (9382) MyriaScreenII > (9382) http://myriascreen.com/ > (9382) O=c1[nH]c2n(ncn2)c(c1)N > (9382) 7-amino-4,8-dihydro-1,2,4-triazolo[1,5-a]pyrimidin-5-one > (9382) 6 > (9382) 4 > (9382) 0 > (9382) -1.95867824554443 > (9382) -1.49040424823761 > (9382) 1 > (9382) 3 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 -9.7800 7.8600 0.0000 Cl 0 0 0 0 0 0 -9.0200 6.9400 0.0000 C 0 0 0 0 0 0 -8.3800 7.4700 0.0000 O 0 0 0 0 0 0 -8.4200 6.2100 0.0000 O 0 0 0 0 0 0 -7.6100 5.9000 0.0000 C 0 0 0 0 0 0 -7.4600 4.9700 0.0000 C 0 0 0 0 0 0 -6.5700 4.6400 0.0000 C 0 0 0 0 0 0 -5.8400 5.2400 0.0000 C 0 0 0 0 0 0 -4.9600 4.9100 0.0000 C 0 0 0 0 0 0 -4.8000 3.9800 0.0000 C 0 0 0 0 0 0 -5.5300 3.3700 0.0000 C 0 0 0 0 0 0 -6.4200 3.7100 0.0000 C 0 0 0 0 0 0 -3.9200 3.6500 0.0000 C 0 0 0 0 0 0 -3.1900 4.2500 0.0000 C 0 0 0 0 0 0 -3.3400 5.1800 0.0000 C 0 0 0 0 0 0 -4.2300 5.5100 0.0000 C 0 0 0 0 0 0 -2.1000 3.8500 0.0000 C 0 0 0 0 0 0 -1.9000 2.6100 0.0000 C 0 0 0 0 0 0 -2.5900 2.0400 0.0000 C 0 0 0 0 0 0 -1.4200 4.4100 0.0000 C 0 0 0 0 0 0 -0.5200 4.0800 0.0000 C 0 0 0 0 0 0 0.2600 4.7300 0.0000 C 0 0 0 0 0 0 0.1100 5.6100 0.0000 C 0 0 0 0 0 0 1.1000 5.7800 0.0000 C 0 0 0 0 0 0 0.8600 6.9200 0.0000 C 0 0 0 0 0 0 2.1300 5.0600 0.0000 C 0 0 0 0 0 0 -0.0700 6.6400 0.0000 C 0 0 0 0 0 0 -0.6100 7.4200 0.0000 C 0 0 0 0 0 0 -1.5000 5.3400 0.0000 C 0 0 0 0 0 0 -2.5700 4.7600 0.0000 C 0 0 0 0 0 0 -6.0000 6.1700 0.0000 C 0 0 0 0 0 0 -6.8800 6.5000 0.0000 C 0 0 0 0 0 0 -5.2700 5.7100 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 32 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 1 0 8 31 1 0 8 33 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 1 0 13 19 1 0 14 15 1 0 14 17 1 0 14 30 1 0 15 16 1 0 17 18 1 0 17 20 1 0 18 19 1 0 20 21 1 0 20 29 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 27 1 0 24 25 1 0 24 26 1 0 27 28 1 0 31 32 1 0 M END > (9383) S416770 > (9383) C30H47ClO2 > (9383) 475.154693603516 > (9383) > (9383) 118 > (9383) G > (9383) 4 > (9383) MyriaScreenII > (9383) http://myriascreen.com/ > (9383) ClC(OC1CC2=CCC3C(C2(CC1)C)CCC1(C3CCC1C(\C=C/C(C(C)C)CC)C)C)=O > (9383) 14-((2Z)-4-ethyl-1,5-dimethylhex-2-enyl)-2,15-dimethyltetracyclo[8.7.0.0<2,7>. 0<11,15>]heptadec-7-en-5-yl chloroformate > (9383) 2 > (9383) 3 > (9383) 7 > (9383) -8.42758369445801 > (9383) 13.5646629333496 > (9383) 2 > (9383) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 0.0000 1.2100 0.0000 C 0 0 0 0 0 0 0.0000 0.5800 0.0000 C 0 0 0 0 0 0 -0.9500 0.0400 0.0000 C 0 0 0 0 0 0 -0.9500 -1.0600 0.0000 C 0 0 0 0 0 0 0.0000 -1.6000 0.0000 C 0 0 0 0 0 0 0.0000 -2.1300 0.0000 F 0 0 0 0 0 0 0.9500 -1.0600 0.0000 C 0 0 0 0 0 0 0.9500 0.0300 0.0000 C 0 0 0 0 0 0 0.7400 1.2100 0.0000 C 0 0 0 0 0 0 1.7400 0.6300 0.0000 C 0 0 0 0 0 0 1.7400 1.7800 0.0000 C 0 0 0 0 0 0 -0.7400 1.2100 0.0000 C 0 0 0 0 0 0 -1.7400 1.7900 0.0000 C 0 0 0 0 0 0 -1.7400 0.6400 0.0000 C 0 0 0 0 0 0 0.0000 2.1300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 12 1 0 1 15 1 0 2 3 1 0 2 8 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 9 10 1 0 9 11 1 0 10 11 1 0 12 13 1 0 12 14 1 0 13 14 1 0 M END > (9384) S417157 > (9384) C13H15FO > (9384) 206.259902954102 > (9384) > (9384) 118 > (9384) H > (9384) 4 > (9384) MyriaScreenII > (9384) http://myriascreen.com/ > (9384) C(c1ccc(F)cc1)(C1CC1)(C1CC1)O > (9384) dicyclopropyl(4-fluorophenyl)methan-1-ol > (9384) 1 > (9384) 4 > (9384) 3 > (9384) -4.04555988311768 > (9384) 4.05857610702515 > (9384) 1 > (9384) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.8900 -1.1100 0.0000 N 0 0 0 0 0 0 -1.7900 -0.5900 0.0000 C 0 0 0 0 0 0 -1.7900 0.4300 0.0000 C 0 0 0 0 0 0 -0.8900 0.9500 0.0000 C 0 0 0 0 0 0 -0.8900 1.6300 0.0000 C 0 0 0 0 0 0 -0.8900 2.5000 0.0000 O 0 0 0 0 0 0 0.1800 1.6300 0.0000 N 0 0 0 0 0 0 0.0000 0.4300 0.0000 C 0 0 0 0 0 0 0.0000 -0.5900 0.0000 C 0 0 0 0 0 0 -0.8900 -1.9800 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0.8900 -1.9800 0.0000 C 0 0 0 0 0 0 1.7900 -2.5000 0.0000 C 0 0 0 0 0 0 1.7700 -1.1000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 10 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 M END > (9385) S420492 > (9385) C11H22N2O > (9385) 198.308563232422 > (9385) > (9385) 118 > (9385) A > (9385) 5 > (9385) MyriaScreenII > (9385) http://myriascreen.com/ > (9385) N1(CCC(C(=O)N)CC1)CCC(C)C > (9385) 1-(3-methylbutyl)piperidine-4-carboxamide > (9385) 3 > (9385) 4 > (9385) 3 > (9385) -3.18750476837158 > (9385) 1.30933177471161 > (9385) 1 > (9385) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -1.3500 -0.7400 0.0000 N 0 0 0 0 0 0 -2.2400 -0.2200 0.0000 C 0 0 0 0 0 0 -2.2400 0.8000 0.0000 C 0 0 0 0 0 0 -1.3500 1.3300 0.0000 C 0 0 0 0 0 0 -0.4600 0.8000 0.0000 C 0 0 0 0 0 0 0.2700 1.2300 0.0000 C 0 0 0 0 0 0 0.2700 2.1300 0.0000 O 0 0 0 0 0 0 1.3400 1.2300 0.0000 N 0 0 0 0 0 0 -0.4600 -0.2200 0.0000 C 0 0 0 0 0 0 -1.3500 -1.6100 0.0000 C 0 0 0 0 0 0 -0.4500 -2.1300 0.0000 C 0 0 0 0 0 0 0.4500 -1.6100 0.0000 C 0 0 0 0 0 0 1.3400 -2.1300 0.0000 C 0 0 0 0 0 0 2.2400 -1.6100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 10 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 9 1 0 6 7 2 0 6 8 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (9386) S420514 > (9386) C11H22N2O > (9386) 198.308563232422 > (9386) > (9386) 118 > (9386) B > (9386) 5 > (9386) MyriaScreenII > (9386) http://myriascreen.com/ > (9386) O=C(C1CCCN(C1)CCCCC)N > (9386) 1-pentylpiperidine-3-carboxamide > (9386) 3 > (9386) 4 > (9386) 5 > (9386) -3.18672728538513 > (9386) 1.30677926540375 > (9386) 1 > (9386) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -2.3500 0.0300 0.0000 N 0 0 0 0 0 0 -1.4600 0.5500 0.0000 C 0 0 0 0 0 0 -0.5500 0.0300 0.0000 C 0 0 0 0 0 0 0.3300 0.5400 0.0000 C 0 0 0 0 0 0 0.3300 1.5200 0.0000 O 0 0 0 0 0 0 1.4500 0.5400 0.0000 O 0 0 0 0 0 0 1.9700 1.4400 0.0000 C 0 0 0 0 0 0 3.0100 1.4400 0.0000 C 0 0 0 0 0 0 -0.5500 -1.0000 0.0000 C 0 0 0 0 0 0 -1.4600 -1.5200 0.0000 N 0 0 0 0 0 0 -2.3500 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0100 -1.3900 0.0000 N 0 0 0 0 0 0 0.1600 -1.4100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 11 1 0 2 3 1 0 3 4 1 0 3 9 2 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 13 1 0 10 11 2 0 11 12 1 0 M END > (9387) S423475 > (9387) C7H9N3O3 > (9387) 183.166885375977 > (9387) > (9387) 118 > (9387) C > (9387) 5 > (9387) MyriaScreenII > (9387) http://myriascreen.com/ > (9387) n1cc(C(=O)OCC)c(nc1N)O > (9387) ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate > (9387) 6 > (9387) 4 > (9387) 4 > (9387) -2.50312089920044 > (9387) -8.06192606687546E-02 > (9387) 3 > (9387) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.2600 0.0000 N 0 0 0 0 0 0 -1.7900 0.2600 0.0000 C 0 0 0 0 0 0 -1.7900 1.2500 0.0000 C 0 0 0 0 0 0 0.0400 1.2500 0.0000 C 0 0 0 0 0 0 0.0400 0.2600 0.0000 C 0 0 0 0 0 0 0.9000 -0.2400 0.0000 C 0 0 0 0 0 0 0.9000 -0.9400 0.0000 C 0 0 0 0 0 0 1.7800 -1.4500 0.0000 C 0 0 0 0 0 0 2.6500 -0.9400 0.0000 C 0 0 0 0 0 0 0.9000 -2.0400 0.0000 C 0 0 0 0 0 0 1.7800 -2.5400 0.0000 C 0 0 0 0 0 0 1.7700 0.2600 0.0000 N 0 0 0 0 0 0 1.7700 1.2500 0.0000 C 0 0 0 0 0 0 2.5000 1.6700 0.0000 C 0 0 0 0 0 0 2.5000 2.5400 0.0000 O 0 0 0 0 0 0 3.5300 1.6700 0.0000 O 0 0 0 0 0 0 0.9000 1.7600 0.0000 C 0 0 0 0 0 0 -2.6600 1.7600 0.0000 C 0 0 0 0 0 0 -3.5300 1.2700 0.0000 C 0 0 0 0 0 0 -3.5300 0.2600 0.0000 C 0 0 0 0 0 0 -2.6600 -0.2400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 21 1 0 3 4 1 0 3 18 1 0 4 5 2 0 4 17 1 0 5 6 1 0 6 7 1 0 6 12 1 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 2 0 14 16 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (9388) S424668 > (9388) C17H22N2O2 > (9388) 286.373962402344 > (9388) > (9388) 118 > (9388) D > (9388) 5 > (9388) MyriaScreenII > (9388) http://myriascreen.com/ > (9388) [nH]1c2c(c3c1cccc3)CC(C(=O)O)NC2C(CC)CC > (9388) 1-(ethylpropyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid > (9388) 4 > (9388) 4 > (9388) 5 > (9388) -4.3053503036499 > (9388) 3.91739797592163 > (9388) 2 > (9388) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -1.2200 -1.4000 0.0000 N 0 0 0 0 0 0 -2.0600 -0.9100 0.0000 C 0 0 0 0 0 0 -2.0600 0.0700 0.0000 C 0 0 0 0 0 0 -0.2700 0.0700 0.0000 C 0 0 0 0 0 0 -0.2700 -0.8400 0.0000 C 0 0 0 0 0 0 0.2300 0.5600 0.0000 C 0 0 0 0 0 0 1.8000 0.5600 0.0000 N 0 0 0 0 0 0 2.2900 1.4100 0.0000 C 0 0 0 0 0 0 3.2700 1.4100 0.0000 C 0 0 0 0 0 0 3.7600 0.5600 0.0000 C 0 0 0 0 0 0 3.2700 -0.2900 0.0000 C 0 0 0 0 0 0 2.2900 -0.2900 0.0000 C 0 0 0 0 0 0 3.7600 1.9000 0.0000 C 0 0 0 0 0 0 -2.9100 0.5600 0.0000 C 0 0 0 0 0 0 -3.7600 0.0700 0.0000 C 0 0 0 0 0 0 -3.7600 -0.9100 0.0000 C 0 0 0 0 0 0 -2.9100 -1.4000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 17 1 0 3 4 1 0 3 14 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (9389) S425729 > (9389) C15H20N2 > (9389) 228.337280273438 > (9389) > (9389) 118 > (9389) E > (9389) 5 > (9389) MyriaScreenII > (9389) http://myriascreen.com/ > (9389) [nH]1cc(c2c1cccc2)CN1CC(CCC1)C > (9389) 3-[(3-methylpiperidyl)methyl]indole > (9389) 2 > (9389) 4 > (9389) 2 > (9389) -4.40119218826294 > (9389) 4.22477865219116 > (9389) 0 > (9389) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.1700 1.7800 0.0000 O 0 0 0 0 0 0 -1.1700 1.1100 0.0000 C 0 0 0 0 0 0 -2.0800 0.5900 0.0000 C 0 0 0 0 0 0 -2.0800 -0.4600 0.0000 C 0 0 0 0 0 0 -1.1700 -0.9900 0.0000 O 0 0 0 0 0 0 -0.2600 -0.4600 0.0000 C 0 0 0 0 0 0 -0.2600 0.5900 0.0000 C 0 0 0 0 0 0 0.4400 1.0000 0.0000 O 0 0 0 0 0 0 0.4500 -0.8700 0.0000 C 0 0 0 0 0 0 1.6300 -0.8700 0.0000 N 0 0 0 0 0 0 2.1600 0.0400 0.0000 C 0 0 0 0 0 0 3.2000 0.0400 0.0000 C 0 0 0 0 0 0 3.7300 -0.8700 0.0000 O 0 0 0 0 0 0 3.2000 -1.7800 0.0000 C 0 0 0 0 0 0 2.1600 -1.7800 0.0000 C 0 0 0 0 0 0 -2.8200 -0.9300 0.0000 C 0 0 0 0 0 0 -3.7300 -0.4000 0.0000 O 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 4 16 1 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 M END > (9390) S425834 > (9390) C11H15NO5 > (9390) 241.243835449219 > (9390) > (9390) 118 > (9390) F > (9390) 5 > (9390) MyriaScreenII > (9390) http://myriascreen.com/ > (9390) O=c1cc(oc(c1O)CN1CCOCC1)CO > (9390) 3-hydroxy-6-(hydroxymethyl)-2-(morpholin-4-ylmethyl)pyran-4-one > (9390) 6 > (9390) 4 > (9390) 4 > (9390) -2.31566691398621 > (9390) -1.89661955833435 > (9390) 5 > (9390) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -1.2000 1.6600 0.0000 O 0 0 0 0 0 0 -1.2000 1.0000 0.0000 C 0 0 0 0 0 0 -2.0500 0.5100 0.0000 C 0 0 0 0 0 0 -2.0500 -0.4600 0.0000 C 0 0 0 0 0 0 -1.2000 -0.9600 0.0000 O 0 0 0 0 0 0 -0.3500 -0.4600 0.0000 C 0 0 0 0 0 0 -0.3500 0.5100 0.0000 C 0 0 0 0 0 0 0.3200 0.9000 0.0000 O 0 0 0 0 0 0 0.3200 -0.8500 0.0000 C 0 0 0 0 0 0 1.5300 -0.8500 0.0000 N 0 0 0 0 0 0 1.9800 -0.0500 0.0000 C 0 0 0 0 0 0 3.1500 -0.0500 0.0000 C 0 0 0 0 0 0 3.1500 -1.6600 0.0000 C 0 0 0 0 0 0 1.9900 -1.6600 0.0000 C 0 0 0 0 0 0 -2.8600 -0.9700 0.0000 C 0 0 0 0 0 0 -3.7100 -0.4800 0.0000 O 0 0 0 0 0 0 3.7100 1.0800 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 4 15 1 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 M END > (9391) S426377 > (9391) C11H16ClNO4 > (9391) 261.705078125 > (9391) > (9391) 118 > (9391) G > (9391) 5 > (9391) MyriaScreenII > (9391) http://myriascreen.com/ > (9391) O=c1cc(oc(c1O)CN1CCCC1)CO.Cl > (9391) 3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidinylmethyl)pyran-4-one, chloride > (9391) 5 > (9391) 4 > (9391) 4 > (9391) -2.95848202705383 > (9391) 3.96209321916103E-02 > (9391) 4 > (9391) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -3.6600 -0.8200 0.0000 O 0 0 0 0 0 0 -3.0500 -0.4700 0.0000 C 0 0 0 0 0 0 -3.0500 0.4600 0.0000 N 0 0 0 0 0 0 -2.2500 0.9200 0.0000 C 0 0 0 0 0 0 -2.2500 1.5000 0.0000 O 0 0 0 0 0 0 -1.4500 0.4500 0.0000 C 0 0 0 0 0 0 0.4000 0.4500 0.0000 N 0 0 0 0 0 0 0.4000 -0.3800 0.0000 C 0 0 0 0 0 0 -0.6000 -0.9600 0.0000 N 0 0 0 0 0 0 -1.4500 -0.4700 0.0000 C 0 0 0 0 0 0 -2.2500 -0.9400 0.0000 N 0 0 0 0 0 0 -2.2500 -1.9500 0.0000 C 0 0 0 0 0 0 1.1500 1.2000 0.0000 C 0 0 0 0 0 0 2.2500 1.2000 0.0000 N 0 0 0 0 0 0 2.6700 0.4800 0.0000 C 0 0 0 0 0 0 3.7400 0.4800 0.0000 C 0 0 0 0 0 0 3.7400 1.9500 0.0000 C 0 0 0 0 0 0 2.6900 1.9500 0.0000 C 0 0 0 0 0 0 -3.7400 0.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 11 1 0 3 4 1 0 3 19 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 7 13 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 1 0 14 18 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (9392) S426385 > (9392) C12H17N5O2 > (9392) 263.299468994141 > (9392) > (9392) 118 > (9392) H > (9392) 5 > (9392) MyriaScreenII > (9392) http://myriascreen.com/ > (9392) O=c1n(c(=O)c2n(cnc2n1C)CN1CCCC1)C > (9392) 1,3-dimethyl-7-(pyrrolidinylmethyl)-1,3,7-trihydropurine-2,6-dione > (9392) 7 > (9392) 4 > (9392) 1 > (9392) -3.38972330093384 > (9392) 0.539625883102417 > (9392) 2 > (9392) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.9100 -0.0300 0.0000 N 0 0 0 0 0 0 -0.3900 0.8500 0.0000 C 0 0 0 0 0 0 0.6200 0.8500 0.0000 C 0 0 0 0 0 0 1.1200 -0.0400 0.0000 N 0 0 0 0 0 0 0.6200 -0.9100 0.0000 C 0 0 0 0 0 0 -0.3900 -0.9100 0.0000 C 0 0 0 0 0 0 1.0100 -1.6300 0.0000 C 0 0 0 0 0 0 2.0800 -0.0400 0.0000 C 0 0 0 0 0 0 2.5900 0.8400 0.0000 C 0 0 0 0 0 0 3.6000 0.8400 0.0000 O 0 0 0 0 0 0 -0.8400 1.6300 0.0000 C 0 0 0 0 0 0 -2.0800 -0.0300 0.0000 C 0 0 0 0 0 0 -2.5900 0.8400 0.0000 C 0 0 0 0 0 0 -3.6000 0.8400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 12 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 1 0 9 10 1 0 12 13 1 0 13 14 1 0 M END > (9393) S430706 > (9393) C10H22N2O2 > (9393) 202.296966552734 > (9393) > (9393) 118 > (9393) A > (9393) 6 > (9393) MyriaScreenII > (9393) http://myriascreen.com/ > (9393) C1N(C(CN(C1C)CCO)C)CCO > (9393) 2-[4-(2-hydroxyethyl)-2,5-dimethylpiperazinyl]ethan-1-ol > (9393) 4 > (9393) 4 > (9393) 6 > (9393) -2.53665328025818 > (9393) -1.02951443195343 > (9393) 2 > (9393) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -3.2800 -0.8700 0.0000 O 0 0 0 0 0 0 -2.7800 -1.7200 0.0000 C 0 0 0 0 0 0 -1.7900 -1.7200 0.0000 C 0 0 0 0 0 0 -1.2900 -0.8700 0.0000 N 0 0 0 0 0 0 -1.7900 -0.0100 0.0000 C 0 0 0 0 0 0 -2.7800 -0.0100 0.0000 C 0 0 0 0 0 0 -0.2100 -0.8700 0.0000 C 0 0 0 0 0 0 0.2900 -0.0100 0.0000 C 0 0 0 0 0 0 1.2800 -0.0100 0.0000 C 0 0 0 0 0 0 1.7800 0.8600 0.0000 C 0 0 0 0 0 0 2.7800 0.8600 0.0000 C 0 0 0 0 0 0 3.2800 1.7200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 3 0 M END > (9394) S431281 > (9394) C9H16N2O > (9394) 168.238922119141 > (9394) > (9394) 118 > (9394) B > (9394) 6 > (9394) MyriaScreenII > (9394) http://myriascreen.com/ > (9394) O1CCN(CC1)CCCCC#N > (9394) 5-morpholin-4-ylpentanenitrile > (9394) 3 > (9394) 4 > (9394) 3 > (9394) -2.79100584983826 > (9394) 4.9527301453054E-03 > (9394) 1 > (9394) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -2.5300 -0.4300 0.0000 S 0 0 0 0 0 0 -3.3600 0.0500 0.0000 C 0 0 0 0 0 0 -3.3600 0.8300 0.0000 C 0 0 0 0 0 0 -1.7000 0.8300 0.0000 N 0 0 0 0 0 0 -1.7000 0.0500 0.0000 C 0 0 0 0 0 0 -1.1400 -0.2700 0.0000 N 0 0 0 0 0 0 0.0700 -0.2700 0.0000 C 0 0 0 0 0 0 0.0700 0.4600 0.0000 O 0 0 0 0 0 0 1.2500 -0.8300 0.0000 C 0 0 0 0 0 0 2.4600 -0.2700 0.0000 C 0 0 0 0 0 0 2.4600 0.4600 0.0000 O 0 0 0 0 0 0 3.3600 -0.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > (9395) S431389 > (9395) C7H8N2O2S > (9395) 184.218795776367 > (9395) > (9395) 118 > (9395) C > (9395) 6 > (9395) MyriaScreenII > (9395) http://myriascreen.com/ > (9395) s1ccnc1NC(=O)CC(=O)C > (9395) 3-oxo-N-(1,3-thiazol-2-yl)butanamide > (9395) 4 > (9395) 4 > (9395) 2 > (9395) -2.45296692848206 > (9395) -0.751022577285767 > (9395) 2 > (9395) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -3.0900 0.5600 0.0000 N 0 0 0 0 0 0 -2.2600 1.0300 0.0000 C 0 0 0 0 0 0 -2.2600 2.0000 0.0000 C 0 0 0 0 0 0 -3.0900 2.4900 0.0000 C 0 0 0 0 0 0 -3.9200 2.0000 0.0000 C 0 0 0 0 0 0 -3.9200 1.0300 0.0000 C 0 0 0 0 0 0 -1.6000 0.4200 0.0000 N 0 0 0 0 0 0 -0.5100 0.3700 0.0000 C 0 0 0 0 0 0 -0.5100 -0.5700 0.0000 C 0 0 0 0 0 0 -1.3400 -1.0400 0.0000 C 0 0 0 0 0 0 -1.3400 -2.0100 0.0000 C 0 0 0 0 0 0 -0.5100 -2.4900 0.0000 C 0 0 0 0 0 0 0.3300 -2.0100 0.0000 C 0 0 0 0 0 0 0.3300 -1.0400 0.0000 C 0 0 0 0 0 0 0.7100 0.9200 0.0000 C 0 0 0 0 0 0 1.9800 0.4200 0.0000 C 0 0 0 0 0 0 2.4600 1.2600 0.0000 C 0 0 0 0 0 0 3.4300 1.2600 0.0000 C 0 0 0 0 0 0 3.9200 0.4200 0.0000 C 0 0 0 0 0 0 3.4300 -0.4200 0.0000 C 0 0 0 0 0 0 2.4600 -0.4200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 8 15 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (9396) S432458 > (9396) C19H18N2 > (9396) 274.365386962891 > (9396) > (9396) 118 > (9396) D > (9396) 6 > (9396) MyriaScreenII > (9396) http://myriascreen.com/ > (9396) n1ccccc1NC(c1ccccc1)Cc1ccccc1 > (9396) (1,2-diphenylethyl)-2-pyridylamine > (9396) 2 > (9396) 4 > (9396) 2 > (9396) -4.68756151199341 > (9396) 4.46968173980713 > (9396) 0 > (9396) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 -0.0200 -0.5800 0.0000 N 0 0 0 0 0 0 -0.9400 -0.1500 0.0000 C 0 0 0 0 0 0 -0.9400 0.8700 0.0000 C 0 0 0 0 0 0 0.9400 0.8700 0.0000 C 0 0 0 0 0 0 0.9400 -0.2200 0.0000 C 0 0 0 0 0 0 1.8200 -0.7300 0.0000 C 0 0 0 0 0 0 1.8200 -1.3700 0.0000 O 0 0 0 0 0 0 2.7100 -0.2200 0.0000 N 0 0 0 0 0 0 2.7100 0.7900 0.0000 C 0 0 0 0 0 0 1.8200 1.3100 0.0000 C 0 0 0 0 0 0 -1.8200 1.3700 0.0000 C 0 0 0 0 0 0 -2.7100 0.8700 0.0000 C 0 0 0 0 0 0 -2.7100 -0.1500 0.0000 C 0 0 0 0 0 0 -1.8200 -0.6600 0.0000 C 0 0 0 0 0 0 -1.8200 -1.2900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 10 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (9397) S432865 > (9397) C12H12N2O > (9397) 200.240158081055 > (9397) > (9397) 118 > (9397) E > (9397) 6 > (9397) MyriaScreenII > (9397) http://myriascreen.com/ > (9397) [nH]1c2c(c3c1c(ccc3)C)CCNC2=O > (9397) 8-methyl-2,3,4-trihydrobeta-carbolin-1-one > (9397) 3 > (9397) 4 > (9397) 0 > (9397) -3.69591617584229 > (9397) 2.82004547119141 > (9397) 1 > (9397) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.8600 -0.1500 0.0000 C 0 0 0 0 0 0 -0.8600 0.8500 0.0000 C 0 0 0 0 0 0 0.0100 1.3500 0.0000 C 0 0 0 0 0 0 0.8700 0.8500 0.0000 C 0 0 0 0 0 0 0.8700 -0.1600 0.0000 C 0 0 0 0 0 0 0.0100 -0.6500 0.0000 C 0 0 0 0 0 0 0.0100 -1.7600 0.0000 O 0 0 0 0 0 0 0.8700 -2.2600 0.0000 C 0 0 0 0 0 0 1.7300 -1.7600 0.0000 C 0 0 0 0 0 0 2.5900 -2.2600 0.0000 O 0 0 0 0 0 0 0.0100 2.2600 0.0000 O 0 0 0 0 0 0 -1.7300 1.3500 0.0000 C 0 0 0 0 0 0 -2.5900 0.8500 0.0000 C 0 0 0 0 0 0 -2.5900 -0.1500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.6500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (9398) S434094 > (9398) C12H22O3 > (9398) 214.304885864258 > (9398) > (9398) 118 > (9398) F > (9398) 6 > (9398) MyriaScreenII > (9398) http://myriascreen.com/ > (9398) C1C(C2C(C(C1)OCCO)CCCC2)O > (9398) (2S,5S)-5-(2-hydroxyethoxy)bicyclo[4.4.0]decan-2-ol > (9398) 3 > (9398) 4 > (9398) 3 > (9398) -3.36152720451355 > (9398) 1.66443073749542 > (9398) 3 > (9398) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -0.8500 -0.8600 0.0000 N 0 0 0 0 0 0 0.0000 -0.3700 0.0000 N 0 0 0 0 0 0 0.0000 0.4100 0.0000 C 0 0 0 0 0 0 -1.6200 0.4100 0.0000 C 0 0 0 0 0 0 -1.6200 -0.4200 0.0000 C 0 0 0 0 0 0 -2.4300 -0.8800 0.0000 C 0 0 0 0 0 0 -3.3000 -0.3800 0.0000 C 0 0 0 0 0 0 -3.3000 0.4100 0.0000 C 0 0 0 0 0 0 0.4800 0.8900 0.0000 N 0 0 0 0 0 0 0.8800 -0.8800 0.0000 C 0 0 0 0 0 0 1.6900 -0.4200 0.0000 C 0 0 0 0 0 0 2.5000 -0.8900 0.0000 C 0 0 0 0 0 0 3.3000 -0.4200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 1 0 11 12 1 0 12 13 3 0 M END > (9399) S434213 > (9399) C9H12N4 > (9399) 176.221237182617 > (9399) > (9399) 118 > (9399) G > (9399) 6 > (9399) MyriaScreenII > (9399) http://myriascreen.com/ > (9399) n1n(c(c2c1CCC2)N)CCC#N > (9399) 3-(3-amino-4,5,6-trihydrocyclopenta[2,1-c]pyrazol-2-yl)propanenitrile > (9399) 4 > (9399) 4 > (9399) 2 > (9399) -3.14946556091309 > (9399) 1.58899962902069 > (9399) 0 > (9399) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.1900 3.2100 0.0000 O 0 0 0 0 0 0 -0.5200 2.6300 0.0000 C 0 0 0 0 0 0 -0.9800 1.8300 0.0000 C 0 0 0 0 0 0 -0.7500 0.6400 0.0000 C 0 0 0 0 0 0 0.2300 0.0800 0.0000 N 0 0 0 0 0 0 0.2300 -0.9800 0.0000 C 0 0 0 0 0 0 0.9300 -1.3700 0.0000 C 0 0 0 0 0 0 1.8200 0.1900 0.0000 C 0 0 0 0 0 0 1.1100 0.6000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.3000 0.0000 C 0 0 0 0 0 0 -1.5400 0.1800 0.0000 C 0 0 0 0 0 0 -1.3700 0.8300 0.0000 C 0 0 0 0 0 0 -1.5700 1.7300 0.0000 C 0 0 0 0 0 0 -2.3800 2.6000 0.0000 C 0 0 0 0 0 0 -1.7100 2.6000 0.0000 C 0 0 0 0 0 0 0.9100 3.1800 0.0000 I 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 13 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 11 1 0 5 6 1 0 5 9 1 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M CHG 2 5 1 16 -1 M END > (9400) S434310 > (9400) C13H22INO > (9400) 335.228302001953 > (9400) > (9400) 118 > (9400) H > (9400) 6 > (9400) MyriaScreenII > (9400) http://myriascreen.com/ > (9400) O=C1C2C([N+]3(CCCC3)C)CCC1CC2.[I-] > (9400) 2-(methylpyrrolidinyl)bicyclo[3.2.1]octan-8-one, iodide > (9400) 2 > (9400) 4 > (9400) 1 > (9400) -4.20855569839478 > (9400) 4.85358238220215 > (9400) 1 > (9400) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 28 0 0 0 0 0 0 0 0999 V2000 -3.3000 -1.1000 0.0000 C 0 0 0 0 0 0 -3.3000 -2.0800 0.0000 C 0 0 0 0 0 0 -2.4600 -2.5600 0.0000 C 0 0 0 0 0 0 -1.6100 -2.0800 0.0000 C 0 0 0 0 0 0 -0.6900 -2.3800 0.0000 S 0 0 0 0 0 0 -0.1100 -1.5900 0.0000 C 0 0 0 0 0 0 -0.6900 -0.8000 0.0000 C 0 0 0 0 0 0 -1.6200 -1.1000 0.0000 C 0 0 0 0 0 0 -2.4600 -0.6100 0.0000 C 0 0 0 0 0 0 -0.3000 0.0900 0.0000 C 0 0 0 0 0 0 0.6700 0.2000 0.0000 N 0 0 0 0 0 0 1.2400 -0.5900 0.0000 C 0 0 0 0 0 0 0.8500 -1.4800 0.0000 N 0 0 0 0 0 0 2.2100 -0.4900 0.0000 N 0 0 0 0 0 0 2.7800 -1.2800 0.0000 C 0 0 0 0 0 0 3.7400 -1.1800 0.0000 C 0 0 0 0 0 0 4.1400 -0.2900 0.0000 O 0 0 0 0 0 0 3.5700 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.4000 0.0000 C 0 0 0 0 0 0 0.4900 1.8800 0.0000 N 0 0 0 0 0 0 -0.4800 1.7700 0.0000 C 0 0 0 0 0 0 -0.8900 0.8800 0.0000 N 0 0 0 0 0 0 -1.0600 2.5600 0.0000 C 0 0 0 0 0 0 -4.1400 -0.6200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 2 0 6 13 1 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 10 22 2 0 11 12 1 0 11 20 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 2 0 21 22 1 0 21 23 1 0 M END > (9401) ST093629 > (9401) C17H21N5OS > (9401) 343.452850341797 > (9401) > (9401) 118 > (9401) A > (9401) 7 > (9401) MyriaScreenII > (9401) http://myriascreen.com/ > (9401) C1C(Cc2c3c(sc2C1)nc(n1c3nc(n1)C)N1CCOCC1)C > (9401) 2,10-dimethyl-5-morpholin-4-yl-4,8,9,10,11-pentahydrobenzo[b]thiopheno[2,3-d]1 ,2,4-triazolo[1,5-e]pyrimidine > (9401) 6 > (9401) 4 > (9401) 0 > (9401) -4.64858818054199 > (9401) 3.20839095115662 > (9401) 1 > (9401) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -1.2000 -0.7200 0.0000 C 0 0 0 0 0 0 -1.4400 0.2500 0.0000 C 0 0 0 0 0 0 -2.4000 0.5300 0.0000 C 0 0 0 0 0 0 -2.6300 1.5000 0.0000 O 0 0 0 0 0 0 -3.1200 -0.1600 0.0000 N 0 0 0 0 0 0 -2.8800 -1.1300 0.0000 C 0 0 0 0 0 0 -3.6100 -1.8200 0.0000 O 0 0 0 0 0 0 -1.9200 -1.4100 0.0000 N 0 0 0 0 0 0 -1.6900 -2.3900 0.0000 C 0 0 0 0 0 0 -4.0800 0.1200 0.0000 C 0 0 0 0 0 0 -0.5900 0.7700 0.0000 N 0 0 0 0 0 0 0.1800 0.1300 0.0000 C 0 0 0 0 0 0 1.0300 0.6500 0.0000 N 0 0 0 0 0 0 0.7900 1.6200 0.0000 C 0 0 0 0 0 0 1.4400 2.3900 0.0000 C 0 0 0 0 0 0 1.1000 3.3300 0.0000 C 0 0 0 0 0 0 0.1200 3.5100 0.0000 C 0 0 0 0 0 0 -0.5300 2.7400 0.0000 C 0 0 0 0 0 0 -1.5100 2.9200 0.0000 C 0 0 0 0 0 0 -1.8500 3.8600 0.0000 C 0 0 0 0 0 0 -1.2000 4.6300 0.0000 C 0 0 0 0 0 0 -0.2200 4.4500 0.0000 C 0 0 0 0 0 0 -0.2100 1.7000 0.0000 C 0 0 0 0 0 0 1.9500 0.2700 0.0000 C 0 0 0 0 0 0 2.0900 -0.7200 0.0000 C 0 0 0 0 0 0 1.3000 -1.3300 0.0000 O 0 0 0 0 0 0 1.4300 -2.3200 0.0000 C 0 0 0 0 0 0 -0.2000 -0.8000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 8 1 0 1 28 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 10 1 0 6 7 2 0 6 8 1 0 8 9 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 28 2 0 13 14 1 0 13 24 1 0 14 15 1 0 14 23 2 0 15 16 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > (9402) ST093630 > (9402) C20H21N5O3 > (9402) 379.418640136719 > (9402) > (9402) 118 > (9402) B > (9402) 7 > (9402) MyriaScreenII > (9402) http://myriascreen.com/ > (9402) c12c(n3cc(/C=C/c4ccccc4)n(c3n1)CCOC)c(=O)n(c(n2C)=O)C > (9402) 7-((1Z)-2-phenylvinyl)-8-(2-methoxyethyl)-1,3-dimethyl-1,3,5-trihydro-4-imidaz olino[1,2-h]purine-2,4-dione > (9402) 8 > (9402) 4 > (9402) 4 > (9402) -5.0140233039856 > (9402) 3.86974596977234 > (9402) 3 > (9402) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 2.8700 1.2700 0.0000 N 0 0 0 0 0 0 2.2900 2.0800 0.0000 C 0 0 0 0 0 0 2.8800 2.8900 0.0000 O 0 0 0 0 0 0 3.8400 2.5700 0.0000 C 0 0 0 0 0 0 3.8200 1.5700 0.0000 C 0 0 0 0 0 0 4.8100 1.7200 0.0000 O 0 0 0 0 0 0 3.7700 0.5700 0.0000 C 0 0 0 0 0 0 4.7700 2.2100 0.0000 C 0 0 0 0 0 0 5.5500 2.8400 0.0000 C 0 0 0 0 0 0 6.4800 2.4900 0.0000 C 0 0 0 0 0 0 7.2600 3.1200 0.0000 C 0 0 0 0 0 0 7.1100 4.1000 0.0000 C 0 0 0 0 0 0 6.1700 4.4600 0.0000 C 0 0 0 0 0 0 5.3900 3.8300 0.0000 C 0 0 0 0 0 0 4.0000 3.5600 0.0000 C 0 0 0 0 0 0 1.2900 2.0900 0.0000 O 0 0 0 0 0 0 2.5500 0.3200 0.0000 C 0 0 0 0 0 0 2.9200 -0.6000 0.0000 C 0 0 0 0 0 0 3.9100 -0.7500 0.0000 O 0 0 0 0 0 0 2.3000 -1.3900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 17 1 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 1 0 4 8 1 0 4 15 1 0 5 6 1 0 5 7 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 17 18 1 0 18 19 1 0 18 20 2 0 M CHG 1 19 -1 M END > (9403) ST093632 > (9403) C14H16NO5 > (9403) 278.284790039063 > (9403) Na+ > (9403) 118 > (9403) C > (9403) 7 > (9403) MyriaScreenII > (9403) http://myriascreen.com/ > (9403) N1(C(OC(C1(O)C)(Cc1ccccc1)C)=O)CC([O-])=O > (9403) 2-[4-hydroxy-4,5-dimethyl-2-oxo-5-benzyl-1,3-oxazolidin-3-yl]acetic acid > (9403) 6 > (9403) 4 > (9403) 3 > (9403) -3.10737895965576 > (9403) -0.211057901382446 > (9403) 5 > (9403) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.2900 -1.7600 0.0000 C 0 0 0 0 0 0 -0.4300 -1.2600 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.2600 0.0000 C 0 0 0 0 0 0 -3.0200 -1.7600 0.0000 C 0 0 0 0 0 0 -3.8900 -1.2600 0.0000 C 0 0 0 0 0 0 -3.8900 -0.2600 0.0000 C 0 0 0 0 0 0 -3.0300 0.2400 0.0000 C 0 0 0 0 0 0 0.4400 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2400 0.0000 N 0 0 0 0 0 0 2.1600 0.2600 0.0000 C 0 0 0 0 0 0 3.0400 -0.2400 0.0000 N 0 0 0 0 0 0 3.8900 0.2700 0.0000 C 0 0 0 0 0 0 3.8800 1.2700 0.0000 C 0 0 0 0 0 0 3.0100 1.7600 0.0000 C 0 0 0 0 0 0 2.1500 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.2500 0.0000 O 0 0 0 0 0 0 0.4400 -1.7600 0.0000 O 0 0 0 0 0 0 1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 2.1600 -1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 20 1 0 3 4 2 0 3 11 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 19 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 1 0 21 22 1 0 M END > (9404) ST093638 > (9404) C18H16N2O2 > (9404) 292.337310791016 > (9404) > (9404) 118 > (9404) D > (9404) 7 > (9404) MyriaScreenII > (9404) http://myriascreen.com/ > (9404) c1c(c(C(Nc2ncccc2)=O)cc2c1cccc2)OCC > (9404) (3-ethoxy(2-naphthyl))-N-(2-pyridyl)carboxamide > (9404) 4 > (9404) 4 > (9404) 3 > (9404) -4.43925094604492 > (9404) 3.5316960811615 > (9404) 2 > (9404) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -2.5400 1.3400 0.0000 C 0 0 0 0 0 0 -1.7300 0.7500 0.0000 S 0 0 0 0 0 0 -0.9200 1.3400 0.0000 C 0 0 0 0 0 0 -0.0600 0.8400 0.0000 C 0 0 0 0 0 0 0.8100 1.3400 0.0000 C 0 0 0 0 0 0 0.8100 2.3400 0.0000 C 0 0 0 0 0 0 1.6700 2.8400 0.0000 C 0 0 0 0 0 0 2.5400 2.3400 0.0000 C 0 0 0 0 0 0 2.5400 1.3400 0.0000 C 0 0 0 0 0 0 1.6700 0.8400 0.0000 C 0 0 0 0 0 0 3.4100 2.8400 0.0000 O 0 0 0 0 0 0 4.2700 2.3400 0.0000 C 0 0 0 0 0 0 -0.0600 -0.1600 0.0000 O 0 0 0 0 0 0 -1.2300 2.2900 0.0000 C 0 0 0 0 0 0 -2.2300 2.2900 0.0000 N 0 0 0 0 0 0 -0.7300 3.1600 0.0000 N 0 0 0 0 0 0 -3.4100 0.8400 0.0000 N 0 0 0 0 0 0 -3.4100 -0.1600 0.0000 C 0 0 0 0 0 0 -4.2700 -0.6600 0.0000 C 0 0 0 0 0 0 -4.2700 -1.6600 0.0000 C 0 0 0 0 0 0 -3.4100 -2.1600 0.0000 C 0 0 0 0 0 0 -2.5400 -1.6600 0.0000 C 0 0 0 0 0 0 -2.5400 -0.6600 0.0000 C 0 0 0 0 0 0 -1.6800 -2.1600 0.0000 Cl 0 0 0 0 0 0 -3.4100 -3.1600 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 15 2 0 1 17 1 0 2 3 1 0 3 4 1 0 3 14 2 0 4 5 1 0 4 13 2 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 14 15 1 0 14 16 1 0 17 18 1 0 18 19 1 0 18 23 2 0 19 20 2 0 20 21 1 0 21 22 2 0 21 25 1 0 22 23 1 0 22 24 1 0 M END > (9405) ST093648 > (9405) C17H13ClFN3O2S > (9405) 377.826354980469 > (9405) > (9405) 118 > (9405) E > (9405) 7 > (9405) MyriaScreenII > (9405) http://myriascreen.com/ > (9405) c1(nc(c(s1)C(=O)c1ccc(cc1)OC)N)Nc1ccc(c(c1)Cl)F > (9405) 4-amino-2-[(3-chloro-4-fluorophenyl)amino](1,3-thiazol-5-yl) 4-methoxyphenyl k etone > (9405) 5 > (9405) 4 > (9405) 1 > (9405) -4.39854526519775 > (9405) 3.29103803634644 > (9405) 2 > (9405) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1100 1.5900 0.0000 C 0 0 0 0 0 0 -1.8000 2.5400 0.0000 N 0 0 0 0 0 0 -0.8000 2.5400 0.0000 C 0 0 0 0 0 0 -0.4900 1.5900 0.0000 C 0 0 0 0 0 0 0.3800 1.0900 0.0000 C 0 0 0 0 0 0 1.2400 1.5900 0.0000 C 0 0 0 0 0 0 1.2400 2.5900 0.0000 C 0 0 0 0 0 0 2.1100 3.0900 0.0000 C 0 0 0 0 0 0 2.9700 2.5900 0.0000 C 0 0 0 0 0 0 2.9700 1.5900 0.0000 C 0 0 0 0 0 0 2.1100 1.0900 0.0000 C 0 0 0 0 0 0 3.8400 3.0900 0.0000 Cl 0 0 0 0 0 0 0.3800 0.0900 0.0000 O 0 0 0 0 0 0 -1.3000 1.0000 0.0000 S 0 0 0 0 0 0 -0.3000 3.4100 0.0000 N 0 0 0 0 0 0 -2.9700 1.0900 0.0000 N 0 0 0 0 0 0 -2.9700 0.0900 0.0000 C 0 0 0 0 0 0 -3.8400 -0.4100 0.0000 C 0 0 0 0 0 0 -3.8400 -1.4100 0.0000 C 0 0 0 0 0 0 -2.9700 -1.9100 0.0000 C 0 0 0 0 0 0 -2.1100 -1.4100 0.0000 C 0 0 0 0 0 0 -2.1100 -0.4100 0.0000 C 0 0 0 0 0 0 -2.9700 -2.9100 0.0000 O 0 0 0 0 0 0 -3.8400 -3.4100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 14 1 0 1 16 1 0 2 3 1 0 3 4 2 0 3 15 1 0 4 5 1 0 4 14 1 0 5 6 1 0 5 13 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 16 17 1 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 20 23 1 0 21 22 1 0 23 24 1 0 M END > (9406) ST093649 > (9406) C17H14ClN3O2S > (9406) 359.835876464844 > (9406) > (9406) 118 > (9406) F > (9406) 7 > (9406) MyriaScreenII > (9406) http://myriascreen.com/ > (9406) c1(nc(c(s1)C(=O)c1ccc(cc1)Cl)N)Nc1ccc(cc1)OC > (9406) 4-amino-2-[(4-methoxyphenyl)amino](1,3-thiazol-5-yl) 4-chlorophenyl ketone > (9406) 5 > (9406) 4 > (9406) 1 > (9406) -4.35311841964722 > (9406) 3.16260123252869 > (9406) 2 > (9406) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.5700 -0.8100 0.0000 C 0 0 0 0 0 0 -0.4200 -0.8100 0.0000 C 0 0 0 0 0 0 -1.4200 -0.8100 0.0000 C 0 0 0 0 0 0 -2.3900 -0.5500 0.0000 O 0 0 0 0 0 0 -2.6400 0.4100 0.0000 C 0 0 0 0 0 0 -1.9400 1.1200 0.0000 C 0 0 0 0 0 0 -0.9600 0.8600 0.0000 C 0 0 0 0 0 0 -0.7100 -0.1000 0.0000 C 0 0 0 0 0 0 -3.5700 0.0600 0.0000 C 0 0 0 0 0 0 -3.0100 1.3600 0.0000 C 0 0 0 0 0 0 -1.4200 -1.8000 0.0000 C 0 0 0 0 0 0 1.5800 -0.8100 0.0000 C 0 0 0 0 0 0 2.0800 -1.6800 0.0000 N 0 0 0 0 0 0 1.5900 -2.5400 0.0000 C 0 0 0 0 0 0 2.0800 -3.4100 0.0000 C 0 0 0 0 0 0 3.0700 -3.4300 0.0000 O 0 0 0 0 0 0 3.5700 -2.5500 0.0000 C 0 0 0 0 0 0 3.0800 -1.6800 0.0000 C 0 0 0 0 0 0 1 2 3 0 1 12 1 0 2 3 1 0 3 4 1 0 3 8 1 0 3 11 1 0 4 5 1 0 5 6 1 0 5 9 1 0 5 10 1 0 6 7 1 0 7 8 1 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (9407) ST093652 > (9407) C15H25NO2 > (9407) 251.369033813477 > (9407) > (9407) 118 > (9407) G > (9407) 7 > (9407) MyriaScreenII > (9407) http://myriascreen.com/ > (9407) C(#CC1(OC(C)(C)CCC1)C)CN1CCOCC1 > (9407) 2,6,6-trimethyl-2-(3-morpholin-4-ylprop-1-ynyl)-2H-3,4,5,6-tetrahydropyran > (9407) 3 > (9407) 4 > (9407) 0 > (9407) -3.97015500068665 > (9407) 2.4720561504364 > (9407) 2 > (9407) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.6300 0.6300 0.0000 N 0 0 0 0 0 0 1.3100 -0.3300 0.0000 N 0 0 0 0 0 0 2.1600 -0.9300 0.0000 C 0 0 0 0 0 0 2.9400 -0.3200 0.0000 C 0 0 0 0 0 0 2.6600 0.6300 0.0000 C 0 0 0 0 0 0 3.1400 1.4900 0.0000 N 0 0 0 0 0 0 2.6400 2.3600 0.0000 C 0 0 0 0 0 0 1.6400 2.3600 0.0000 C 0 0 0 0 0 0 1.1400 1.4900 0.0000 C 0 0 0 0 0 0 0.1400 1.4900 0.0000 C 0 0 0 0 0 0 -0.4100 0.6800 0.0000 C 0 0 0 0 0 0 -1.4200 0.9600 0.0000 N 0 0 0 0 0 0 -1.4200 1.9300 0.0000 N 0 0 0 0 0 0 -0.4900 2.2900 0.0000 C 0 0 0 0 0 0 -2.2400 0.4100 0.0000 C 0 0 0 0 0 0 -3.1400 0.8500 0.0000 C 0 0 0 0 0 0 -0.0300 -0.2400 0.0000 C 0 0 0 0 0 0 2.1700 -1.8800 0.0000 C 0 0 0 0 0 0 3.0600 -2.3400 0.0000 O 0 0 0 0 0 0 1.3000 -2.3600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 3 4 1 0 3 18 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 18 19 2 0 18 20 1 0 M END > (9408) ST093660 > (9408) C13H13N5O2 > (9408) 271.278717041016 > (9408) > (9408) 118 > (9408) H > (9408) 7 > (9408) MyriaScreenII > (9408) http://myriascreen.com/ > (9408) n12nc(C(=O)O)cc1nccc2c1c(n(CC)nc1)C > (9408) 7-(1-ethyl-5-methylpyrazol-4-yl)-8-hydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid > (9408) 7 > (9408) 4 > (9408) 4 > (9408) -3.6208074092865 > (9408) 1.86719155311584 > (9408) 2 > (9408) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.2500 -2.2000 0.0000 C 0 0 0 0 0 0 -0.7000 -2.5100 0.0000 C 0 0 0 0 0 0 -1.2900 -1.7000 0.0000 C 0 0 0 0 0 0 -2.2900 -1.7000 0.0000 C 0 0 0 0 0 0 -2.7900 -0.8400 0.0000 O 0 0 0 0 0 0 -2.7900 -2.5700 0.0000 O 0 0 0 0 0 0 -0.7000 -0.8900 0.0000 N 0 0 0 0 0 0 0.2500 -1.2000 0.0000 N 0 0 0 0 0 0 1.1100 -0.7000 0.0000 C 0 0 0 0 0 0 1.9800 -1.2000 0.0000 C 0 0 0 0 0 0 1.9800 -2.2000 0.0000 C 0 0 0 0 0 0 1.1100 -2.7000 0.0000 N 0 0 0 0 0 0 1.1100 0.3000 0.0000 C 0 0 0 0 0 0 1.9200 0.8900 0.0000 C 0 0 0 0 0 0 1.6100 1.8400 0.0000 C 0 0 0 0 0 0 0.6100 1.8400 0.0000 N 0 0 0 0 0 0 0.1100 2.7000 0.0000 C 0 0 0 0 0 0 -0.8900 2.7000 0.0000 C 0 0 0 0 0 0 0.3000 0.8900 0.0000 N 0 0 0 0 0 0 2.7900 0.3900 0.0000 Br 0 0 0 0 0 0 1 2 2 0 1 8 1 0 1 12 1 0 2 3 1 0 3 4 1 0 3 7 2 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 13 14 1 0 13 19 2 0 14 15 2 0 14 20 1 0 15 16 1 0 16 17 1 0 16 19 1 0 17 18 1 0 M END > (9409) ST093662 > (9409) C12H10BrN5O2 > (9409) 336.147888183594 > (9409) > (9409) 118 > (9409) A > (9409) 8 > (9409) MyriaScreenII > (9409) http://myriascreen.com/ > (9409) c12nccc(n1nc(c2)C(O)=O)c1nn(cc1Br)CC > (9409) 7-(4-bromo-1-ethylpyrazol-3-yl)-8-hydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid > (9409) 7 > (9409) 4 > (9409) 4 > (9409) -3.63303446769714 > (9409) 1.82155990600586 > (9409) 2 > (9409) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.8900 0.8700 0.0000 C 0 0 0 0 0 0 -1.3800 0.0000 0.0000 C 0 0 0 0 0 0 -1.8900 -0.8700 0.0000 C 0 0 0 0 0 0 -2.8800 -0.8700 0.0000 C 0 0 0 0 0 0 -3.3900 0.0000 0.0000 C 0 0 0 0 0 0 -2.8900 0.8700 0.0000 C 0 0 0 0 0 0 -3.3900 1.7300 0.0000 C 0 0 0 0 0 0 -4.3900 0.0000 0.0000 Cl 0 0 0 0 0 0 -3.3800 -1.7300 0.0000 C 0 0 0 0 0 0 -0.3800 0.0000 0.0000 O 0 0 0 0 0 0 0.1200 0.8700 0.0000 C 0 0 0 0 0 0 1.1200 0.8700 0.0000 N 0 0 0 0 0 0 1.7000 1.6800 0.0000 C 0 0 0 0 0 0 2.6500 1.3700 0.0000 C 0 0 0 0 0 0 2.6500 0.3700 0.0000 C 0 0 0 0 0 0 3.5200 -0.1300 0.0000 C 0 0 0 0 0 0 4.3900 0.3700 0.0000 O 0 0 0 0 0 0 3.5200 -1.1300 0.0000 O 0 0 0 0 0 0 1.7000 0.0600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 8 1 0 6 7 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 19 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 19 2 0 16 17 1 0 16 18 2 0 M END > (9410) ST093663 > (9410) C13H13ClN2O3 > (9410) 280.710601806641 > (9410) > (9410) 118 > (9410) B > (9410) 8 > (9410) MyriaScreenII > (9410) http://myriascreen.com/ > (9410) c1c(cc(c(c1C)Cl)C)OCn1ccc(n1)C(O)=O > (9410) 1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid > (9410) 5 > (9410) 4 > (9410) 4 > (9410) -4.09205961227417 > (9410) 3.64059400558472 > (9410) 3 > (9410) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 1.9600 -1.4000 0.0000 C 0 0 0 0 0 0 2.9100 -1.0900 0.0000 C 0 0 0 0 0 0 2.9100 -0.1000 0.0000 C 0 0 0 0 0 0 3.7800 0.4000 0.0000 C 0 0 0 0 0 0 3.7800 1.4000 0.0000 O 0 0 0 0 0 0 4.6400 -0.1000 0.0000 O 0 0 0 0 0 0 1.9600 0.2100 0.0000 N 0 0 0 0 0 0 1.3700 -0.6000 0.0000 N 0 0 0 0 0 0 0.3700 -0.6000 0.0000 C 0 0 0 0 0 0 -0.1300 0.2700 0.0000 O 0 0 0 0 0 0 -1.1300 0.2700 0.0000 C 0 0 0 0 0 0 -1.6300 1.1400 0.0000 C 0 0 0 0 0 0 -2.6300 1.1400 0.0000 C 0 0 0 0 0 0 -3.1300 0.2700 0.0000 C 0 0 0 0 0 0 -2.6300 -0.6000 0.0000 C 0 0 0 0 0 0 -1.6300 -0.6000 0.0000 C 0 0 0 0 0 0 -4.1300 0.2700 0.0000 C 0 0 0 0 0 0 -4.6400 1.1300 0.0000 C 0 0 0 0 0 0 -4.6200 -0.6000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 8 1 0 2 3 1 0 3 4 1 0 3 7 2 0 4 5 1 0 4 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 1 0 M END > (9411) ST093664 > (9411) C14H16N2O3 > (9411) 260.292724609375 > (9411) > (9411) 118 > (9411) C > (9411) 8 > (9411) MyriaScreenII > (9411) http://myriascreen.com/ > (9411) c1cc(nn1COc1ccc(cc1)C(C)C)C(O)=O > (9411) 1-{[4-(methylethyl)phenoxy]methyl}pyrazole-3-carboxylic acid > (9411) 5 > (9411) 4 > (9411) 4 > (9411) -4.08227586746216 > (9411) 3.60733151435852 > (9411) 3 > (9411) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.2000 -1.7000 0.0000 C 0 0 0 0 0 0 2.1500 -1.3900 0.0000 C 0 0 0 0 0 0 2.1500 -0.4000 0.0000 C 0 0 0 0 0 0 3.0200 0.1000 0.0000 C 0 0 0 0 0 0 3.0200 1.1000 0.0000 O 0 0 0 0 0 0 3.8900 -0.4000 0.0000 O 0 0 0 0 0 0 1.2000 -0.0900 0.0000 N 0 0 0 0 0 0 0.6200 -0.8900 0.0000 N 0 0 0 0 0 0 -0.3900 -0.8900 0.0000 C 0 0 0 0 0 0 -0.8900 -0.0300 0.0000 O 0 0 0 0 0 0 -1.8900 -0.0300 0.0000 C 0 0 0 0 0 0 -2.3900 0.8400 0.0000 C 0 0 0 0 0 0 -3.3900 0.8400 0.0000 C 0 0 0 0 0 0 -3.8900 -0.0300 0.0000 C 0 0 0 0 0 0 -3.3800 -0.8900 0.0000 C 0 0 0 0 0 0 -2.3900 -0.8900 0.0000 C 0 0 0 0 0 0 -3.8900 1.7000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 8 1 0 2 3 1 0 3 4 1 0 3 7 2 0 4 5 1 0 4 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 M END > (9412) ST093665 > (9412) C11H9ClN2O3 > (9412) 252.656845092773 > (9412) > (9412) 118 > (9412) D > (9412) 8 > (9412) MyriaScreenII > (9412) http://myriascreen.com/ > (9412) c1cc(nn1COc1cc(ccc1)Cl)C(O)=O > (9412) 1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxylic acid > (9412) 5 > (9412) 4 > (9412) 5 > (9412) -3.6122043132782 > (9412) 2.58120584487915 > (9412) 3 > (9412) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 1.2100 3.3700 0.0000 C 0 0 0 0 0 0 2.1200 2.9600 0.0000 C 0 0 0 0 0 0 2.2300 1.9700 0.0000 C 0 0 0 0 0 0 1.4200 1.3800 0.0000 C 0 0 0 0 0 0 0.5100 1.7900 0.0000 C 0 0 0 0 0 0 0.4000 2.7800 0.0000 C 0 0 0 0 0 0 1.5200 0.3900 0.0000 C 0 0 0 0 0 0 0.7100 -0.2000 0.0000 N 0 0 0 0 0 0 0.8200 -1.1900 0.0000 C 0 0 0 0 0 0 0.0100 -1.7800 0.0000 C 0 0 0 0 0 0 -0.9400 -1.4700 0.0000 C 0 0 0 0 0 0 -1.5300 -2.2800 0.0000 C 0 0 0 0 0 0 -0.9400 -3.0900 0.0000 N 0 0 0 0 0 0 0.0100 -2.7800 0.0000 N 0 0 0 0 0 0 0.8200 -3.3700 0.0000 C 0 0 0 0 0 0 -1.2500 -0.5200 0.0000 C 0 0 0 0 0 0 -2.2300 -0.3200 0.0000 O 0 0 0 0 0 0 -0.5800 0.2200 0.0000 O 0 0 0 0 0 0 1.7300 -1.6000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 19 2 0 10 11 2 0 10 14 1 0 11 12 1 0 11 16 1 0 12 13 2 0 13 14 1 0 14 15 1 0 16 17 1 0 16 18 2 0 M END > (9413) ST093667 > (9413) C13H13N3O3 > (9413) 259.2646484375 > (9413) > (9413) 118 > (9413) E > (9413) 8 > (9413) MyriaScreenII > (9413) http://myriascreen.com/ > (9413) c1ccc(cc1)CNC(c1c(cnn1C)C(=O)O)=O > (9413) 1-methyl-5-[N-benzylcarbamoyl]pyrazole-4-carboxylic acid > (9413) 6 > (9413) 4 > (9413) 4 > (9413) -3.44581937789917 > (9413) 1.81922280788422 > (9413) 3 > (9413) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.7000 -1.1100 0.0000 C 0 0 0 0 0 0 -1.2100 -1.9800 0.0000 C 0 0 0 0 0 0 -2.2100 -1.9800 0.0000 C 0 0 0 0 0 0 -2.7100 -1.1100 0.0000 N 0 0 0 0 0 0 -2.2100 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5200 0.7100 0.0000 C 0 0 0 0 0 0 -1.7100 1.3000 0.0000 C 0 0 0 0 0 0 -1.7100 2.3000 0.0000 C 0 0 0 0 0 0 -2.5800 2.8000 0.0000 O 0 0 0 0 0 0 -0.8400 2.8000 0.0000 O 0 0 0 0 0 0 -0.9000 0.7100 0.0000 N 0 0 0 0 0 0 -1.2100 -0.2400 0.0000 N 0 0 0 0 0 0 0.3000 -1.1100 0.0000 C 0 0 0 0 0 0 0.8900 -1.9200 0.0000 C 0 0 0 0 0 0 0.5500 -2.8000 0.0000 C 0 0 0 0 0 0 1.8400 -1.6100 0.0000 N 0 0 0 0 0 0 1.8400 -0.6100 0.0000 N 0 0 0 0 0 0 2.7100 -0.1100 0.0000 C 0 0 0 0 0 0 0.8900 -0.3000 0.0000 C 0 0 0 0 0 0 0.5300 0.6400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 12 1 0 1 13 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 12 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 8 10 2 0 11 12 1 0 13 14 1 0 13 19 2 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 M END > (9414) ST093669 > (9414) C13H13N5O2 > (9414) 271.278717041016 > (9414) > (9414) 118 > (9414) F > (9414) 8 > (9414) MyriaScreenII > (9414) http://myriascreen.com/ > (9414) c1(ccnc2n1nc(c2)C(O)=O)c1c(n(nc1C)C)C > (9414) 7-(1,3,5-trimethylpyrazol-4-yl)-8-hydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid > (9414) 7 > (9414) 4 > (9414) 3 > (9414) -3.70287322998047 > (9414) 2.15150880813599 > (9414) 2 > (9414) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.2500 0.5500 0.0000 C 0 0 0 0 0 0 -0.7500 0.5500 0.0000 C 0 0 0 0 0 0 -1.2500 -0.3200 0.0000 C 0 0 0 0 0 0 -0.7500 -1.1900 0.0000 C 0 0 0 0 0 0 0.2400 -1.1900 0.0000 C 0 0 0 0 0 0 0.7500 -0.3200 0.0000 N 0 0 0 0 0 0 1.7500 -0.3200 0.0000 C 0 0 0 0 0 0 2.2500 -1.1800 0.0000 C 0 0 0 0 0 0 3.2500 -1.1900 0.0000 O 0 0 0 0 0 0 1.7400 -2.0400 0.0000 O 0 0 0 0 0 0 0.7400 -2.0700 0.0000 O 0 0 0 0 0 0 -2.2500 -0.3200 0.0000 C 0 0 0 0 0 0 -2.2600 0.6800 0.0000 F 0 0 0 0 0 0 -3.2500 -0.3100 0.0000 F 0 0 0 0 0 0 -2.2600 -1.3100 0.0000 F 0 0 0 0 0 0 -1.0600 1.4900 0.0000 C 0 0 0 0 0 0 -0.2400 2.0700 0.0000 N 0 0 0 0 0 0 0.5500 1.4900 0.0000 N 0 0 0 0 0 0 1.5100 1.8100 0.0000 C 0 0 0 0 0 0 -2.0200 1.8100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 16 1 0 3 4 2 0 3 12 1 0 4 5 1 0 5 6 1 0 5 11 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 1 0 M END > (9415) ST093677 > (9415) C11H10F3N3O3 > (9415) 289.214019775391 > (9415) > (9415) 118 > (9415) G > (9415) 8 > (9415) MyriaScreenII > (9415) http://myriascreen.com/ > (9415) c12c(c(cc(n1CC(=O)O)=O)C(F)(F)F)c(C)nn2C > (9415) 2-[1,3-dimethyl-6-oxo-4-(trifluoromethyl)-7-hydropyrazolo[5,4-b]pyridin-7-yl]a cetic acid > (9415) 6 > (9415) 4 > (9415) 3 > (9415) -3.04928255081177 > (9415) 0.552949666976929 > (9415) 3 > (9415) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.3000 -2.3100 0.0000 C 0 0 0 0 0 0 -0.6500 -2.0000 0.0000 C 0 0 0 0 0 0 -0.6500 -1.0000 0.0000 N 0 0 0 0 0 0 -1.5200 -0.5000 0.0000 C 0 0 0 0 0 0 -2.3900 -1.0000 0.0000 C 0 0 0 0 0 0 -2.3900 -2.0000 0.0000 C 0 0 0 0 0 0 -1.5200 -2.5000 0.0000 N 0 0 0 0 0 0 -1.5200 0.5000 0.0000 C 0 0 0 0 0 0 -2.3900 1.0000 0.0000 C 0 0 0 0 0 0 -2.3900 2.0000 0.0000 C 0 0 0 0 0 0 -1.5200 2.5000 0.0000 C 0 0 0 0 0 0 -0.6500 2.0000 0.0000 C 0 0 0 0 0 0 -0.6500 1.0000 0.0000 C 0 0 0 0 0 0 0.2100 2.5000 0.0000 N 0 0 0 0 0 0 0.3000 -0.6900 0.0000 N 0 0 0 0 0 0 0.8900 -1.5000 0.0000 C 0 0 0 0 0 0 1.8900 -1.5000 0.0000 C 0 0 0 0 0 0 2.3900 -0.6300 0.0000 O 0 0 0 0 0 0 2.3900 -2.3700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 16 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 15 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 M END > (9416) ST093678 > (9416) C13H10N4O2 > (9416) 254.248153686523 > (9416) > (9416) 118 > (9416) H > (9416) 8 > (9416) MyriaScreenII > (9416) http://myriascreen.com/ > (9416) c1c2nccc(n2nc1C(O)=O)c1cccc(c1)N > (9416) 7-(3-aminophenyl)-8-hydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid > (9416) 6 > (9416) 4 > (9416) 3 > (9416) -3.32142686843872 > (9416) 1.41101408004761 > (9416) 2 > (9416) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.9700 -1.5100 0.0000 N 0 0 0 0 0 0 1.3100 -2.4500 0.0000 C 0 0 0 0 0 0 0.5300 -3.0600 0.0000 N 0 0 0 0 0 0 -0.2900 -2.4700 0.0000 C 0 0 0 0 0 0 0.0000 -1.5400 0.0000 N 0 0 0 0 0 0 -1.2500 -2.8000 0.0000 C 0 0 0 0 0 0 -2.0200 -2.1600 0.0000 C 0 0 0 0 0 0 -1.8200 -1.1800 0.0000 O 0 0 0 0 0 0 -2.9300 -2.4800 0.0000 O 0 0 0 0 0 0 2.2800 -2.6300 0.0000 N 0 0 0 0 0 0 2.9300 -1.8900 0.0000 C 0 0 0 0 0 0 2.6000 -0.9500 0.0000 C 0 0 0 0 0 0 1.6100 -0.7400 0.0000 C 0 0 0 0 0 0 1.2900 0.2000 0.0000 C 0 0 0 0 0 0 1.9400 0.9800 0.0000 C 0 0 0 0 0 0 1.6100 1.9500 0.0000 C 0 0 0 0 0 0 0.6200 2.1200 0.0000 C 0 0 0 0 0 0 -0.0500 1.3400 0.0000 C 0 0 0 0 0 0 0.2900 0.3900 0.0000 C 0 0 0 0 0 0 0.3000 3.0600 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 20 1 0 18 19 2 0 M END > (9417) ST093684 > (9417) C13H9FN4O2 > (9417) 272.238616943359 > (9417) > (9417) 118 > (9417) A > (9417) 9 > (9417) MyriaScreenII > (9417) http://myriascreen.com/ > (9417) n12c(nc(n1)CC(=O)O)nccc2c1ccc(cc1)F > (9417) 2-[7-(4-fluorophenyl)-8-hydro-1,2,4-triazolo[1,5-a]pyrimidin-2-yl]acetic acid > (9417) 6 > (9417) 4 > (9417) 3 > (9417) -3.4877941608429 > (9417) 1.47853338718414 > (9417) 2 > (9417) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 0.0000 0.2300 0.0000 C 0 0 0 0 0 0 -0.9200 -0.2300 0.0000 C 0 0 0 0 0 0 -0.9200 -1.1500 0.0000 C 0 0 0 0 0 0 0.0000 -1.6100 0.0000 N 0 0 0 0 0 0 0.9200 -1.1500 0.0000 C 0 0 0 0 0 0 0.9200 -0.2300 0.0000 C 0 0 0 0 0 0 1.8400 0.2300 0.0000 C 0 0 0 0 0 0 2.7600 -0.2300 0.0000 C 0 0 0 0 0 0 2.7600 -1.1500 0.0000 C 0 0 0 0 0 0 1.8400 -1.6100 0.0000 C 0 0 0 0 0 0 -1.8400 -1.6100 0.0000 C 0 0 0 0 0 0 -2.7600 -1.1500 0.0000 C 0 0 0 0 0 0 -2.7600 -0.2300 0.0000 C 0 0 0 0 0 0 -1.8400 0.2300 0.0000 C 0 0 0 0 0 0 0.0000 1.1500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 15 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 11 1 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 2 0 12 13 1 0 13 14 2 0 M END > (9418) ST093685 > (9418) C13H10N2 > (9418) 194.235885620117 > (9418) 0.5 H2O > (9418) 118 > (9418) B > (9418) 9 > (9418) MyriaScreenII > (9418) http://myriascreen.com/ > (9418) c1(c2c(cccc2)nc2c1cccc2)N > (9418) acridine-9-ylamine > (9418) 2 > (9418) 4 > (9418) 0 > (9418) -3.88246870040894 > (9418) 3.161288022995 > (9418) 0 > (9418) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -1.4700 1.7500 0.0000 C 0 0 0 0 0 0 -1.4700 2.7500 0.0000 O 0 0 0 0 0 0 -0.6000 1.2500 0.0000 O 0 0 0 0 0 0 -2.3400 1.2500 0.0000 C 0 0 0 0 0 0 -2.3400 0.2500 0.0000 N 0 0 0 0 0 0 -1.4700 -0.2500 0.0000 C 0 0 0 0 0 0 -1.4700 -1.2500 0.0000 N 0 0 0 0 0 0 -2.3400 -1.7500 0.0000 C 0 0 0 0 0 0 -3.2000 -1.2500 0.0000 C 0 0 0 0 0 0 -3.2000 -0.2500 0.0000 C 0 0 0 0 0 0 -4.0700 0.2500 0.0000 C 0 0 0 0 0 0 -2.3400 -2.7500 0.0000 O 0 0 0 0 0 0 -0.5200 -1.5600 0.0000 C 0 0 0 0 0 0 0.0700 -0.7500 0.0000 C 0 0 0 0 0 0 -0.5200 0.0600 0.0000 N 0 0 0 0 0 0 1.0700 -0.7500 0.0000 C 0 0 0 0 0 0 1.5700 -1.6200 0.0000 C 0 0 0 0 0 0 2.5700 -1.6200 0.0000 C 0 0 0 0 0 0 3.0700 -0.7500 0.0000 C 0 0 0 0 0 0 2.5700 0.1200 0.0000 C 0 0 0 0 0 0 1.5700 0.1200 0.0000 C 0 0 0 0 0 0 4.0700 -0.7500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 6 15 2 0 7 8 1 0 7 13 1 0 8 9 1 0 8 12 2 0 9 10 2 0 10 11 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (9419) ST093697 > (9419) C15H12ClN3O3 > (9419) 317.731414794922 > (9419) > (9419) 118 > (9419) C > (9419) 9 > (9419) MyriaScreenII > (9419) http://myriascreen.com/ > (9419) C(=O)(O)Cn1c2n(c(cc1C)=O)cc(n2)c1ccc(cc1)Cl > (9419) 2-[2-(4-chlorophenyl)-7-methyl-5-oxo-4,8-dihydroimidazo[2,1-b]pyrimidin-8-yl]a cetic acid > (9419) 6 > (9419) 4 > (9419) 3 > (9419) -3.68467950820923 > (9419) 1.52680492401123 > (9419) 3 > (9419) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 N 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 O 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 15 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 M END > (9420) ST093701 > (9420) C12H12N2O > (9420) 200.240158081055 > (9420) > (9420) 118 > (9420) D > (9420) 9 > (9420) MyriaScreenII > (9420) http://myriascreen.com/ > (9420) c1(ncccc1OCc1ccccc1)N > (9420) 3-(phenylmethoxy)-2-pyridylamine > (9420) 3 > (9420) 4 > (9420) 2 > (9420) -3.60914707183838 > (9420) 2.61489033699036 > (9420) 1 > (9420) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.9300 1.5200 0.0000 C 0 0 0 0 0 0 -1.9500 1.1600 0.0000 C 0 0 0 0 0 0 -1.8200 0.1700 0.0000 C 0 0 0 0 0 0 -0.8900 -0.2000 0.0000 C 0 0 0 0 0 0 -0.7500 -1.1900 0.0000 C 0 0 0 0 0 0 -0.6200 -2.1700 0.0000 Cl 0 0 0 0 0 0 0.2400 -1.0500 0.0000 F 0 0 0 0 0 0 -1.7500 -1.3300 0.0000 F 0 0 0 0 0 0 -0.1000 0.4100 0.0000 N 0 0 0 0 0 0 -0.2400 1.4000 0.0000 C 0 0 0 0 0 0 0.6500 1.8400 0.0000 C 0 0 0 0 0 0 1.3300 1.1100 0.0000 C 0 0 0 0 0 0 2.3200 1.2500 0.0000 C 0 0 0 0 0 0 2.6900 2.1700 0.0000 O 0 0 0 0 0 0 2.9300 0.4600 0.0000 O 0 0 0 0 0 0 0.8700 0.2300 0.0000 N 0 0 0 0 0 0 -1.1700 1.7700 0.0000 N 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 17 2 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 7 1 0 5 8 1 0 9 10 1 0 9 16 1 0 10 11 2 0 10 17 1 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 2 0 13 15 1 0 M END > (9421) ST094199 > (9421) C9H6ClF2N3O2 > (9421) 261.615173339844 > (9421) FREE > (9421) 118 > (9421) E > (9421) 9 > (9421) MyriaScreenII > (9421) http://myriascreen.com/ > (9421) Cc1cc(n2c(cc(n2)C(=O)O)n1)C(Cl)(F)F > (9421) 7-(chlorodifluoromethyl)-5-methyl-8-hydropyrazolo[1,5-a]pyrimidine-2-carboxyli c acid > (9421) 5 > (9421) 4 > (9421) 3 > (9421) -3.33564519882202 > (9421) 1.94258463382721 > (9421) 2 > (9421) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -3.8900 0.4700 0.0000 C 0 0 0 0 0 0 -3.8900 -0.5300 0.0000 C 0 0 0 0 0 0 -3.0300 -1.0300 0.0000 C 0 0 0 0 0 0 -2.1600 -0.5300 0.0000 C 0 0 0 0 0 0 -2.1600 0.4800 0.0000 C 0 0 0 0 0 0 -3.0300 0.9700 0.0000 C 0 0 0 0 0 0 -1.3000 0.9800 0.0000 C 0 0 0 0 0 0 -0.4400 0.4800 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5200 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0200 0.0000 N 0 0 0 0 0 0 0.4400 -1.0200 0.0000 N 0 0 0 0 0 0 1.3000 -0.5100 0.0000 C 0 0 0 0 0 0 1.3100 0.5000 0.0000 N 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4200 2.0000 0.0000 O 0 0 0 0 0 0 2.1600 1.0000 0.0000 C 0 0 0 0 0 0 3.0300 0.5100 0.0000 C 0 0 0 0 0 0 3.8900 1.0100 0.0000 C 0 0 0 0 0 0 3.8900 2.0100 0.0000 C 0 0 0 0 0 0 3.0100 2.5000 0.0000 C 0 0 0 0 0 0 2.1500 2.0000 0.0000 C 0 0 0 0 0 0 2.1600 -1.0100 0.0000 C 0 0 0 0 0 0 2.1600 -2.0100 0.0000 O 0 0 0 0 0 0 3.0300 -2.5000 0.0000 C 0 0 0 0 0 0 3.0300 -0.5100 0.0000 O 0 0 0 0 0 0 3.8900 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 22 1 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 1 0 22 25 1 0 23 24 1 0 25 26 1 0 M END > (9422) ST094634 > (9422) C20H19N3O3 > (9422) 349.389282226563 > (9422) > (9422) 118 > (9422) F > (9422) 9 > (9422) MyriaScreenII > (9422) http://myriascreen.com/ > (9422) c1ccc2nc3NC(N(C(c3cc2c1)=O)c1ccccc1)C(OC)OC > (9422) 2-(dimethoxymethyl)-3-phenyl-1,2,3-trihydropyrimidino[4,5-b]quinolin-4-one > (9422) 6 > (9422) 4 > (9422) 3 > (9422) -4.12586402893066 > (9422) 1.5128276348114 > (9422) 3 > (9422) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 0.7900 1.3100 0.0000 C 0 0 0 0 0 0 -0.0700 1.8100 0.0000 C 0 0 0 0 0 0 -0.0700 2.8100 0.0000 C 0 0 0 0 0 0 0.7900 3.3100 0.0000 C 0 0 0 0 0 0 1.6600 2.8100 0.0000 C 0 0 0 0 0 0 1.6600 1.8100 0.0000 C 0 0 0 0 0 0 2.5200 1.3100 0.0000 N 0 0 0 0 0 0 2.5200 0.3100 0.0000 C 0 0 0 0 0 0 1.6600 -0.1900 0.0000 C 0 0 0 0 0 0 1.6600 -1.1900 0.0000 O 0 0 0 0 0 0 0.7900 -1.6900 0.0000 C 0 0 0 0 0 0 0.7900 -2.6900 0.0000 C 0 0 0 0 0 0 1.6600 -3.1900 0.0000 C 0 0 0 0 0 0 2.5200 -2.6900 0.0000 C 0 0 0 0 0 0 1.6600 -4.1900 0.0000 C 0 0 0 0 0 0 -0.0700 -3.1900 0.0000 C 0 0 0 0 0 0 -0.9400 -2.6900 0.0000 C 0 0 0 0 0 0 -0.9400 -1.6900 0.0000 C 0 0 0 0 0 0 -1.8100 -1.1900 0.0000 C 0 0 0 0 0 0 -0.0700 -1.1900 0.0000 C 0 0 0 0 0 0 -1.8100 -3.1900 0.0000 N 0 0 0 0 0 0 -1.9100 -4.1800 0.0000 C 0 0 0 0 0 0 -2.8900 -4.3900 0.0000 N 0 0 0 0 0 0 -3.3900 -3.5300 0.0000 N 0 0 0 0 0 0 -2.7200 -2.7800 0.0000 N 0 0 0 0 0 0 3.3900 -0.1900 0.0000 O 0 0 0 0 0 0 0.5800 4.2900 0.0000 C 0 0 0 0 0 0 -0.4100 4.3900 0.0000 O 0 0 0 0 0 0 -0.8200 3.4800 0.0000 C 0 0 0 0 0 0 -1.8200 3.4800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 29 1 0 4 5 2 0 4 27 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 26 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 20 2 0 12 13 1 0 12 16 2 0 13 14 1 0 13 15 1 0 16 17 1 0 17 18 2 0 17 21 1 0 18 19 1 0 18 20 1 0 21 22 1 0 21 25 1 0 22 23 2 0 23 24 1 0 24 25 2 0 27 28 1 0 28 29 1 0 29 30 2 0 M END > (9423) ST094636 > (9423) C21H21N5O4 > (9423) 407.429046630859 > (9423) > (9423) 118 > (9423) G > (9423) 9 > (9423) MyriaScreenII > (9423) http://myriascreen.com/ > (9423) c1cc2c(cc1NC(=O)COc1c(cc(c(c1)C)n1cnnn1)C(C)C)COC2=O > (9423) 2-[5-methyl-2-(methylethyl)-4-(1,2,3,4-tetraazolyl)phenoxy]-N-(1-oxo(3-hydrois obenzofuran-5-yl))acetamide > (9423) 9 > (9423) 4 > (9423) 4 > (9423) -4.96844339370728 > (9423) 4.1192479133606 > (9423) 4 > (9423) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.7500 0.0000 S 0 0 0 0 0 0 1.7300 -0.2500 0.0000 O 0 0 0 0 0 0 0.0000 -1.2500 0.0000 O 0 0 0 0 0 0 1.7300 -1.2500 0.0000 N 0 0 0 0 0 0 2.6000 -0.7500 0.0000 N 0 0 0 0 0 0 -2.6000 1.2500 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 M END > (9424) ST094638 > (9424) C6H7FN2O2S > (9424) 190.198257446289 > (9424) > (9424) 118 > (9424) H > (9424) 9 > (9424) MyriaScreenII > (9424) http://myriascreen.com/ > (9424) c1(ccc(cc1)S(NN)(=O)=O)F > (9424) (4-fluorophenyl)hydrazinosulfone > (9424) 4 > (9424) 4 > (9424) 0 > (9424) -2.42645835876465 > (9424) -4.93931993842125E-02 > (9424) 2 > (9424) 3 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 S 0 0 0 0 0 0 0.8700 -2.0000 0.0000 N 0 0 0 0 0 0 1.7300 -1.5000 0.0000 N 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 O 0 0 0 0 0 0 0.8700 -1.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 11 2 0 8 12 2 0 9 10 1 0 M END > (9425) ST094639 > (9425) C7H10N2O2S > (9425) 186.234680175781 > (9425) > (9425) 118 > (9425) A > (9425) 10 > (9425) MyriaScreenII > (9425) http://myriascreen.com/ > (9425) c1ccc(cc1)CS(NN)(=O)=O > (9425) hydrazinobenzylsulfone > (9425) 4 > (9425) 4 > (9425) 1 > (9425) -2.82825326919556 > (9425) 1.04329013824463 > (9425) 2 > (9425) 3 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 0.4400 0.2400 0.0000 N 0 0 0 0 0 0 -0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 -1.3100 0.2400 0.0000 N 0 0 0 0 0 0 -1.3100 1.2400 0.0000 C 0 0 0 0 0 0 -0.4200 1.7700 0.0000 C 0 0 0 0 0 0 0.4400 1.2400 0.0000 C 0 0 0 0 0 0 1.3100 1.7700 0.0000 O 0 0 0 0 0 0 -0.4200 2.7800 0.0000 C 0 0 0 0 0 0 -1.3100 3.2500 0.0000 C 0 0 0 0 0 0 -2.1700 2.7800 0.0000 C 0 0 0 0 0 0 -2.1700 1.7700 0.0000 N 0 0 0 0 0 0 -3.0300 3.2500 0.0000 C 0 0 0 0 0 0 -3.0300 4.2600 0.0000 C 0 0 0 0 0 0 -2.1700 4.7400 0.0000 C 0 0 0 0 0 0 -1.3100 4.2600 0.0000 C 0 0 0 0 0 0 -1.2800 -0.7700 0.0000 C 0 0 0 0 0 0 -2.1500 -0.2600 0.0000 C 0 0 0 0 0 0 -3.0000 -0.7900 0.0000 C 0 0 0 0 0 0 -2.9900 -1.8200 0.0000 C 0 0 0 0 0 0 -2.0900 -2.2800 0.0000 C 0 0 0 0 0 0 -1.2300 -1.7500 0.0000 C 0 0 0 0 0 0 -3.8400 -2.3500 0.0000 O 0 0 0 0 0 0 -3.8000 -3.3300 0.0000 C 0 0 0 0 0 0 -3.9000 -0.3300 0.0000 O 0 0 0 0 0 0 -4.7300 -0.8700 0.0000 C 0 0 0 0 0 0 -2.1900 0.7200 0.0000 O 0 0 0 0 0 0 -3.0500 1.2100 0.0000 C 0 0 0 0 0 0 1.3100 -0.2400 0.0000 C 0 0 0 0 0 0 1.3600 -1.2200 0.0000 C 0 0 0 0 0 0 2.2200 -1.7000 0.0000 C 0 0 0 0 0 0 3.0700 -1.1700 0.0000 C 0 0 0 0 0 0 3.0200 -0.1900 0.0000 C 0 0 0 0 0 0 2.1600 0.2900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 28 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 15 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 16 21 2 0 17 18 2 0 17 26 1 0 18 19 1 0 18 24 1 0 19 20 2 0 19 22 1 0 20 21 1 0 22 23 1 0 24 25 1 0 26 27 1 0 28 29 2 0 28 33 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 M END > (9426) ST094641 > (9426) C26H23N3O4 > (9426) 441.486450195313 > (9426) > (9426) 118 > (9426) B > (9426) 10 > (9426) MyriaScreenII > (9426) http://myriascreen.com/ > (9426) N1(C(Nc2c(C1=O)cc1ccccc1n2)c1c(c(OC)c(cc1)OC)OC)c1ccccc1 > (9426) 3-phenyl-2-(2,3,4-trimethoxyphenyl)-1,2,3-trihydropyrimidino[4,5-b]quinolin-4- one > (9426) 7 > (9426) 4 > (9426) 4 > (9426) -5.26168918609619 > (9426) 3.99093008041382 > (9426) 4 > (9426) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 1.7500 0.8600 0.0000 C 0 0 0 0 0 0 1.2500 0.0000 0.0000 C 0 0 0 0 0 0 0.2500 0.0000 0.0000 N 0 0 0 0 0 0 -0.2500 -0.8600 0.0000 C 0 0 0 0 0 0 -1.2600 -0.8600 0.0000 C 0 0 0 0 0 0 -1.7600 -1.7300 0.0000 C 0 0 0 0 0 0 -2.7500 -1.7300 0.0000 N 0 0 0 0 0 0 -3.2500 -2.6000 0.0000 C 0 0 0 0 0 0 -4.2500 -2.6000 0.0000 O 0 0 0 0 0 0 -2.7500 -3.4600 0.0000 C 0 0 0 0 0 0 -1.2600 -2.6000 0.0000 C 0 0 0 0 0 0 -0.2500 -2.6000 0.0000 C 0 0 0 0 0 0 0.2500 -1.7300 0.0000 C 0 0 0 0 0 0 -1.7600 -3.4600 0.0000 C 0 0 0 0 0 0 -1.7600 0.0000 0.0000 C 0 0 0 0 0 0 1.7500 -0.8600 0.0000 O 0 0 0 0 0 0 2.7500 0.8700 0.0000 C 0 0 0 0 0 0 3.2500 1.7300 0.0000 C 0 0 0 0 0 0 2.7500 2.6000 0.0000 C 0 0 0 0 0 0 1.7500 2.5900 0.0000 C 0 0 0 0 0 0 1.2500 1.7300 0.0000 C 0 0 0 0 0 0 1.2400 3.4700 0.0000 F 0 0 0 0 0 0 3.2500 3.4600 0.0000 F 0 0 0 0 0 0 3.2500 0.0000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 21 2 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 2 0 5 15 1 0 6 7 1 0 6 11 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 2 0 11 14 1 0 12 13 1 0 17 18 2 0 17 24 1 0 18 19 1 0 19 20 2 0 19 23 1 0 20 21 1 0 20 22 1 0 M END > (9427) ST094644 > (9427) C17H15ClF2N2O2 > (9427) 352.767883300781 > (9427) > (9427) 118 > (9427) C > (9427) 10 > (9427) MyriaScreenII > (9427) http://myriascreen.com/ > (9427) c1(C(Nc2c(c(NC(=O)C)c(C)cc2)C)=O)c(cc(F)c(c1)F)Cl > (9427) N-{3-[(2-chloro-4,5-difluorophenyl)carbonylamino]-2,6-dimethylphenyl}acetamide > (9427) 4 > (9427) 4 > (9427) 1 > (9427) -4.38084173202515 > (9427) 3.78266572952271 > (9427) 2 > (9427) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 C 0 0 0 0 0 0 -1.7300 2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 3.0000 0.0000 C 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 N 0 0 0 0 0 0 1.7300 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 2.5000 0.0000 C 0 0 0 0 0 0 0.8700 3.0000 0.0000 C 0 0 0 0 0 0 -2.6000 3.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 S 0 0 0 0 0 0 0.1300 0.0000 0.0000 O 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 2.6000 -3.0000 0.0000 C 0 0 0 0 0 0 0.8700 -3.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -3.0000 0.0000 C 0 0 0 0 0 0 -1.8700 0.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 12 1 0 2 3 2 0 3 4 1 0 3 11 1 0 4 5 2 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 12 14 1 0 12 24 2 0 14 15 1 0 15 16 1 0 15 22 2 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 22 23 1 0 M END > (9428) ST094649 > (9428) C19H20N2O2S > (9428) 340.446075439453 > (9428) > (9428) 118 > (9428) D > (9428) 10 > (9428) MyriaScreenII > (9428) http://myriascreen.com/ > (9428) c1(cc(cc2c1nccc2)C)S(=O)(Nc1c(cc(cc1C)C)C)=O > (9428) [(6-methyl(8-quinolyl))sulfonyl](2,4,6-trimethylphenyl)amine > (9428) 4 > (9428) 4 > (9428) 1 > (9428) -5.04004383087158 > (9428) 4.74173498153687 > (9428) 2 > (9428) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -4.3200 1.0300 0.0000 C 0 0 0 0 0 0 -5.1900 1.5300 0.0000 C 0 0 0 0 0 0 -5.1900 2.5300 0.0000 C 0 0 0 0 0 0 -4.3200 3.0300 0.0000 C 0 0 0 0 0 0 -3.4600 2.5300 0.0000 C 0 0 0 0 0 0 -3.4600 1.5300 0.0000 C 0 0 0 0 0 0 -2.5900 1.0300 0.0000 C 0 0 0 0 0 0 -1.7200 1.5300 0.0000 N 0 0 0 0 0 0 -0.8600 1.0300 0.0000 S 0 0 0 0 0 0 0.0100 0.5300 0.0000 C 0 0 0 0 0 0 0.8700 1.0300 0.0000 C 0 0 0 0 0 0 1.7400 0.5300 0.0000 C 0 0 0 0 0 0 1.7400 -0.4700 0.0000 C 0 0 0 0 0 0 0.8700 -0.9700 0.0000 C 0 0 0 0 0 0 0.0100 -0.4700 0.0000 C 0 0 0 0 0 0 2.6100 -0.9700 0.0000 N 0 0 0 0 0 0 2.7100 -1.9600 0.0000 C 0 0 0 0 0 0 3.6900 -2.1700 0.0000 N 0 0 0 0 0 0 4.1900 -3.0300 0.0000 C 0 0 0 0 0 0 4.1900 -1.3000 0.0000 N 0 0 0 0 0 0 5.1900 -1.3000 0.0000 C 0 0 0 0 0 0 3.5200 -0.5600 0.0000 C 0 0 0 0 0 0 3.5200 0.4400 0.0000 O 0 0 0 0 0 0 1.8500 -2.4600 0.0000 O 0 0 0 0 0 0 -1.3600 0.1700 0.0000 O 0 0 0 0 0 0 -0.3600 1.9000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 25 2 0 9 26 2 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 1 0 16 22 1 0 17 18 1 0 17 24 2 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 2 0 M END > (9429) ST094650 > (9429) C17H18N4O4S > (9429) 374.420471191406 > (9429) > (9429) 118 > (9429) E > (9429) 10 > (9429) MyriaScreenII > (9429) http://myriascreen.com/ > (9429) c1ccccc1CNS(=O)(=O)c1ccc(cc1)n1c(n(n(c1=O)C)C)=O > (9429) 1,2-dimethyl-4-(4-{[benzylamino]sulfonyl}phenyl)-1,2,4-triazolidine-3,5-dione > (9429) 8 > (9429) 4 > (9429) 1 > (9429) -4.12039709091187 > (9429) 1.53704130649567 > (9429) 4 > (9429) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.5000 3.4600 0.0000 C 0 0 0 0 0 0 -0.5000 3.4600 0.0000 C 0 0 0 0 0 0 -1.0000 2.6000 0.0000 C 0 0 0 0 0 0 -0.5000 1.7300 0.0000 C 0 0 0 0 0 0 -1.0000 0.8700 0.0000 C 0 0 0 0 0 0 -2.0000 0.8700 0.0000 O 0 0 0 0 0 0 -0.5000 0.0000 0.0000 N 0 0 0 0 0 0 0.5000 0.0000 0.0000 C 0 0 0 0 0 0 1.0000 -0.8700 0.0000 C 0 0 0 0 0 0 2.0000 -0.8700 0.0000 C 0 0 0 0 0 0 2.5000 -1.7300 0.0000 C 0 0 0 0 0 0 2.0000 -2.6000 0.0000 C 0 0 0 0 0 0 1.0000 -2.6000 0.0000 C 0 0 0 0 0 0 0.5000 -3.4600 0.0000 C 0 0 0 0 0 0 0.5000 -1.7300 0.0000 N 0 0 0 0 0 0 1.0000 0.8700 0.0000 N 0 0 0 0 0 0 0.5000 1.7300 0.0000 C 0 0 0 0 0 0 1.0000 2.6000 0.0000 C 0 0 0 0 0 0 -1.0000 -0.8700 0.0000 C 0 0 0 0 0 0 -0.5000 -1.7300 0.0000 C 0 0 0 0 0 0 -1.0000 -2.6000 0.0000 C 0 0 0 0 0 0 -2.0000 -2.6000 0.0000 C 0 0 0 0 0 0 -2.5000 -1.7300 0.0000 C 0 0 0 0 0 0 -2.0000 -0.8700 0.0000 C 0 0 0 0 0 0 -2.5000 -3.4600 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 18 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 17 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 19 1 0 8 9 1 0 8 16 1 0 9 10 2 0 9 15 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 16 17 1 0 17 18 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 25 1 0 23 24 2 0 M END > (9430) ST094655 > (9430) C20H16ClN3O > (9430) 349.819366455078 > (9430) > (9430) 118 > (9430) F > (9430) 10 > (9430) MyriaScreenII > (9430) http://myriascreen.com/ > (9430) c1cc2NC(N(C(c2cc1)=O)c1ccc(cc1)Cl)c1nc(C)ccc1 > (9430) 3-(4-chlorophenyl)-2-(6-methyl(2-pyridyl))-1,2,3-trihydroquinazolin-4-one > (9430) 4 > (9430) 4 > (9430) 1 > (9430) -4.82732725143433 > (9430) 4.14919185638428 > (9430) 1 > (9430) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.0800 0.6400 0.0000 S 0 0 0 0 0 0 -1.1100 2.0400 0.0000 O 0 0 0 0 0 0 -1.0800 -0.5600 0.0000 O 0 0 0 0 0 0 -0.1300 0.6400 0.0000 N 0 0 0 0 0 0 0.5400 -0.0300 0.0000 C 0 0 0 0 0 0 0.2900 -0.9500 0.0000 C 0 0 0 0 0 0 0.9600 -1.6200 0.0000 N 0 0 0 0 0 0 1.8800 -1.3700 0.0000 C 0 0 0 0 0 0 2.1200 -0.4500 0.0000 C 0 0 0 0 0 0 1.4500 0.2200 0.0000 C 0 0 0 0 0 0 3.0300 -0.2100 0.0000 C 0 0 0 0 0 0 3.7000 -0.8800 0.0000 C 0 0 0 0 0 0 3.4600 -1.7900 0.0000 C 0 0 0 0 0 0 2.5400 -2.0400 0.0000 C 0 0 0 0 0 0 -2.0700 0.4100 0.0000 C 0 0 0 0 0 0 -2.8400 1.0800 0.0000 C 0 0 0 0 0 0 -3.7000 0.5600 0.0000 C 0 0 0 0 0 0 -3.4800 -0.4300 0.0000 C 0 0 0 0 0 0 -2.4700 -0.5200 0.0000 S 0 0 0 0 0 0 1 2 2 0 1 3 2 0 1 4 1 0 1 15 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (9431) ST094661 > (9431) C13H10N2O2S2 > (9431) 290.366668701172 > (9431) > (9431) 118 > (9431) G > (9431) 10 > (9431) MyriaScreenII > (9431) http://myriascreen.com/ > (9431) S(=O)(=O)(c1sccc1)Nc1cnc2c(c1)cccc2 > (9431) 3-quinolyl(2-thienylsulfonyl)amine > (9431) 4 > (9431) 4 > (9431) 1 > (9431) -4.11503028869629 > (9431) 2.8961329460144 > (9431) 2 > (9431) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -3.0100 -0.7100 0.0000 S 0 0 0 0 0 0 -3.5100 0.1600 0.0000 C 0 0 0 0 0 0 -3.0100 1.0400 0.0000 C 0 0 0 0 0 0 -3.5100 1.9100 0.0000 C 0 0 0 0 0 0 -4.5200 1.9100 0.0000 C 0 0 0 0 0 0 -5.0200 2.7800 0.0000 O 0 0 0 0 0 0 -4.5100 3.6700 0.0000 C 0 0 0 0 0 0 -3.5100 3.6500 0.0000 C 0 0 0 0 0 0 -3.0000 2.7800 0.0000 O 0 0 0 0 0 0 -5.0200 1.0500 0.0000 C 0 0 0 0 0 0 -4.5200 0.1600 0.0000 C 0 0 0 0 0 0 -2.7500 -1.6700 0.0000 N 0 0 0 0 0 0 -1.8900 -2.1700 0.0000 C 0 0 0 0 0 0 -1.0300 -1.6600 0.0000 C 0 0 0 0 0 0 -0.1700 -2.1600 0.0000 C 0 0 0 0 0 0 0.6900 -1.6600 0.0000 C 0 0 0 0 0 0 1.5700 -2.1600 0.0000 N 0 0 0 0 0 0 1.5700 -3.1700 0.0000 C 0 0 0 0 0 0 0.6900 -3.6700 0.0000 N 0 0 0 0 0 0 -0.1700 -3.1700 0.0000 C 0 0 0 0 0 0 -1.0300 -3.6600 0.0000 C 0 0 0 0 0 0 -1.8900 -3.1600 0.0000 C 0 0 0 0 0 0 2.4200 -1.6600 0.0000 C 0 0 0 0 0 0 3.2800 -2.1500 0.0000 C 0 0 0 0 0 0 4.1400 -1.6400 0.0000 C 0 0 0 0 0 0 5.0000 -2.1300 0.0000 C 0 0 0 0 0 0 5.0200 -3.1300 0.0000 C 0 0 0 0 0 0 4.1600 -3.6300 0.0000 C 0 0 0 0 0 0 3.2900 -3.1400 0.0000 C 0 0 0 0 0 0 0.6900 -0.6700 0.0000 O 0 0 0 0 0 0 -3.8800 -1.2000 0.0000 O 0 0 0 0 0 0 -2.1400 -0.2000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 31 2 0 1 32 2 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 2 0 12 13 1 0 13 14 1 0 13 22 2 0 14 15 2 0 15 16 1 0 15 20 1 0 16 17 1 0 16 30 2 0 17 18 1 0 17 23 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 1 0 24 25 1 0 24 29 2 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 M END > (9432) ST094673 > (9432) C23H19N3O5S > (9432) 449.487091064453 > (9432) > (9432) 118 > (9432) H > (9432) 10 > (9432) MyriaScreenII > (9432) http://myriascreen.com/ > (9432) S(c1cc2OCCOc2cc1)(Nc1cc2c(n(Cc3ccccc3)cnc2cc1)=O)(=O)=O > (9432) 6-[(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylsulfonyl)amino]-3-benzyl-3-hydroquinazoli n-4-one > (9432) 8 > (9432) 4 > (9432) 2 > (9432) -4.89579582214355 > (9432) 3.07677316665649 > (9432) 5 > (9432) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 33 0 0 0 0 0 0 0 0999 V2000 -5.3800 1.8700 0.0000 C 0 0 0 0 0 0 -4.5300 1.1100 0.0000 C 0 0 0 0 0 0 -3.7000 1.5000 0.0000 C 0 0 0 0 0 0 -2.7800 1.3500 0.0000 C 0 0 0 0 0 0 -3.5000 2.1300 0.0000 C 0 0 0 0 0 0 -4.3800 1.6800 0.0000 C 0 0 0 0 0 0 -4.3000 0.6500 0.0000 C 0 0 0 0 0 0 -3.5600 -0.0900 0.0000 C 0 0 0 0 0 0 -4.4500 0.1500 0.0000 C 0 0 0 0 0 0 -2.6900 0.3600 0.0000 C 0 0 0 0 0 0 -1.7800 1.4000 0.0000 C 0 0 0 0 0 0 -1.1500 0.6100 0.0000 O 0 0 0 0 0 0 -0.2100 0.9600 0.0000 C 0 0 0 0 0 0 -0.2500 1.9600 0.0000 C 0 0 0 0 0 0 -1.2200 2.2300 0.0000 C 0 0 0 0 0 0 0.6200 0.4000 0.0000 C 0 0 0 0 0 0 1.5200 0.8400 0.0000 O 0 0 0 0 0 0 0.5500 -0.6000 0.0000 N 0 0 0 0 0 0 1.3700 -1.1600 0.0000 C 0 0 0 0 0 0 2.3400 -0.9000 0.0000 C 0 0 0 0 0 0 3.0500 -1.6000 0.0000 C 0 0 0 0 0 0 2.7900 -2.5600 0.0000 C 0 0 0 0 0 0 1.8300 -2.8300 0.0000 C 0 0 0 0 0 0 1.1200 -2.1200 0.0000 C 0 0 0 0 0 0 1.7800 -3.8300 0.0000 C 0 0 0 0 0 0 2.7200 -4.1800 0.0000 O 0 0 0 0 0 0 3.3500 -3.4000 0.0000 C 0 0 0 0 0 0 4.3400 -3.4400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 1 0 4 10 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 27 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 M END > (9433) ST094677 > (9433) C23H23NO4 > (9433) 377.439971923828 > (9433) > (9433) 118 > (9433) A > (9433) 11 > (9433) MyriaScreenII > (9433) http://myriascreen.com/ > (9433) C1C2CC3CC1CC(c1ccc(o1)C(=O)Nc1ccc4c(c1)COC4=O)(C2)C3 > (9433) (5-adamantanyl(2-furyl))-N-(1-oxo(3-hydroisobenzofuran-5-yl))carboxamide > (9433) 5 > (9433) 4 > (9433) 1 > (9433) -5.40425539016724 > (9433) 5.98431730270386 > (9433) 4 > (9433) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 -2.6200 1.9000 0.0000 C 0 0 0 0 0 0 -1.7500 2.4100 0.0000 C 0 0 0 0 0 0 -0.8800 1.9100 0.0000 C 0 0 0 0 0 0 -0.8700 0.9100 0.0000 C 0 0 0 0 0 0 -1.7400 0.4000 0.0000 C 0 0 0 0 0 0 -2.6100 0.9000 0.0000 C 0 0 0 0 0 0 -1.7400 -0.6000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.1000 0.0000 C 0 0 0 0 0 0 -0.8600 -2.1000 0.0000 O 0 0 0 0 0 0 -1.7200 -2.6100 0.0000 C 0 0 0 0 0 0 0.0000 -0.5900 0.0000 O 0 0 0 0 0 0 -2.6000 -1.1000 0.0000 N 0 0 0 0 0 0 -3.4700 -0.6000 0.0000 S 0 0 0 0 0 0 -3.9700 -1.4800 0.0000 O 0 0 0 0 0 0 -3.2100 0.3600 0.0000 O 0 0 0 0 0 0 -4.1800 0.0900 0.0000 C 0 0 0 0 0 0 -3.9300 1.0600 0.0000 C 0 0 0 0 0 0 -4.6500 1.7600 0.0000 C 0 0 0 0 0 0 -5.6100 1.4900 0.0000 C 0 0 0 0 0 0 -5.8500 0.5200 0.0000 C 0 0 0 0 0 0 -5.1400 -0.1700 0.0000 C 0 0 0 0 0 0 -6.1600 2.3200 0.0000 N 0 0 0 0 0 0 -5.5400 3.1000 0.0000 C 0 0 0 0 0 0 -4.6000 2.7600 0.0000 N 0 0 0 0 0 0 -3.7700 3.3100 0.0000 C 0 0 0 0 0 0 -5.8100 4.0700 0.0000 O 0 0 0 0 0 0 -7.1600 2.3700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 11 2 0 9 10 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 18 24 1 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 22 27 1 0 23 24 1 0 23 26 2 0 24 25 1 0 M END > (9434) ST094678 > (9434) C18H19N3O5S > (9434) 389.432067871094 > (9434) > (9434) 118 > (9434) B > (9434) 11 > (9434) MyriaScreenII > (9434) http://myriascreen.com/ > (9434) c1cccc(C(C(OC)=O)NS(=O)(=O)c2cc3c(cc2)n(c(n3C)=O)C)c1 > (9434) methyl 2-{[(1,3-dimethyl-2-oxo(3-hydrobenzimidazol-5-yl))sulfonyl]amino}-2-phe nylacetate > (9434) 8 > (9434) 4 > (9434) 4 > (9434) -4.2656626701355 > (9434) 1.9309059381485 > (9434) 5 > (9434) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.1700 2.0000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 N 0 0 0 0 0 0 -0.4400 1.0000 0.0000 C 0 0 0 0 0 0 -0.4400 2.0000 0.0000 C 0 0 0 0 0 0 -1.3100 2.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.9900 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -2.4900 0.0000 Cl 0 0 0 0 0 0 1.3000 1.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 15 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > (9435) ST094680 > (9435) C12H10ClNO > (9435) 219.67024230957 > (9435) > (9435) 118 > (9435) C > (9435) 11 > (9435) MyriaScreenII > (9435) http://myriascreen.com/ > (9435) c1ccc(nc1)C(c1cccc(c1)Cl)O > (9435) (3-chlorophenyl)-2-pyridylmethan-1-ol > (9435) 2 > (9435) 4 > (9435) 3 > (9435) -3.75079393386841 > (9435) 2.81229496002197 > (9435) 1 > (9435) 1 $$$$ 12131116032D http://www.chemnavigator.com 30 32 0 0 0 0 0 0 0 0999 V2000 -5.0600 1.1500 0.0000 S 0 0 0 0 0 0 -5.0600 0.1500 0.0000 N 0 0 0 0 0 0 -4.1900 -0.3500 0.0000 C 0 0 0 0 0 0 -3.3200 0.1500 0.0000 C 0 0 0 0 0 0 -2.4600 -0.3500 0.0000 C 0 0 0 0 0 0 -2.4600 -1.3500 0.0000 C 0 0 0 0 0 0 -1.5900 -1.8500 0.0000 O 0 0 0 0 0 0 -0.7200 -1.3500 0.0000 C 0 0 0 0 0 0 0.1400 -1.8500 0.0000 C 0 0 0 0 0 0 1.0100 -1.3500 0.0000 N 0 0 0 0 0 0 1.0100 -0.3500 0.0000 C 0 0 0 0 0 0 1.8800 0.1500 0.0000 C 0 0 0 0 0 0 2.7400 -0.3500 0.0000 C 0 0 0 0 0 0 3.6100 0.1500 0.0000 C 0 0 0 0 0 0 3.6100 1.1500 0.0000 C 0 0 0 0 0 0 4.4800 1.6500 0.0000 N 0 0 0 0 0 0 5.3900 1.2400 0.0000 C 0 0 0 0 0 0 5.3900 0.2400 0.0000 O 0 0 0 0 0 0 6.0600 1.9800 0.0000 C 0 0 0 0 0 0 5.5600 2.8500 0.0000 C 0 0 0 0 0 0 4.5800 2.6400 0.0000 C 0 0 0 0 0 0 2.7400 1.6500 0.0000 C 0 0 0 0 0 0 1.8800 1.1500 0.0000 C 0 0 0 0 0 0 0.1400 -2.8500 0.0000 O 0 0 0 0 0 0 -3.3200 -1.8500 0.0000 C 0 0 0 0 0 0 -4.1900 -1.3500 0.0000 C 0 0 0 0 0 0 -5.9200 -0.3500 0.0000 C 0 0 0 0 0 0 -4.0500 1.1500 0.0000 O 0 0 0 0 0 0 -6.0600 1.1500 0.0000 O 0 0 0 0 0 0 -5.0600 2.1400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 28 2 0 1 29 2 0 1 30 1 0 2 3 1 0 2 27 1 0 3 4 1 0 3 26 2 0 4 5 2 0 5 6 1 0 6 7 1 0 6 25 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 24 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 23 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 22 1 0 16 17 1 0 16 21 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 22 23 2 0 25 26 1 0 M END > (9436) ST094681 > (9436) C21H25N3O5S > (9436) 431.512725830078 > (9436) > (9436) 118 > (9436) D > (9436) 11 > (9436) MyriaScreenII > (9436) http://myriascreen.com/ > (9436) S(N(c1ccc(OCC(NCc2ccc(N3C(=O)CCC3)cc2)=O)cc1)C)(=O)(=O)C > (9436) 2-{4-[methyl(methylsulfonyl)amino]phenoxy}-N-{[4-(2-oxopyrrolidinyl)phenyl]met hyl}acetamide > (9436) 8 > (9436) 4 > (9436) 3 > (9436) -4.37291240692139 > (9436) 1.37070155143738 > (9436) 5 > (9436) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -3.2300 0.5000 0.0000 N 0 0 0 0 0 0 -3.2300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.3700 -1.0000 0.0000 N 0 0 0 0 0 0 -1.5000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.5000 0.5000 0.0000 C 0 0 0 0 0 0 -2.3700 1.0000 0.0000 C 0 0 0 0 0 0 -2.3700 2.0000 0.0000 O 0 0 0 0 0 0 -0.6400 0.9900 0.0000 C 0 0 0 0 0 0 0.2200 0.5000 0.0000 C 0 0 0 0 0 0 0.2300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.6400 -1.0000 0.0000 C 0 0 0 0 0 0 1.0900 1.0000 0.0000 S 0 0 0 0 0 0 1.5900 0.1300 0.0000 N 0 0 0 0 0 0 2.5900 0.1400 0.0000 C 0 0 0 0 0 0 3.1000 -0.7300 0.0000 C 0 0 0 0 0 0 4.1000 -0.7200 0.0000 C 0 0 0 0 0 0 1.9500 1.5100 0.0000 O 0 0 0 0 0 0 0.5900 1.8700 0.0000 O 0 0 0 0 0 0 -2.3700 -2.0000 0.0000 C 0 0 0 0 0 0 -4.0900 -1.0100 0.0000 O 0 0 0 0 0 0 -4.1000 0.9900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 21 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 12 17 2 0 12 18 2 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (9437) ST094682 > (9437) C13H17N3O4S > (9437) 311.361785888672 > (9437) > (9437) 118 > (9437) E > (9437) 11 > (9437) MyriaScreenII > (9437) http://myriascreen.com/ > (9437) n1(c(=O)n(C)c2c(cc(S(NCCC)(=O)=O)cc2)c1=O)C > (9437) 1,3-dimethyl-6-[(propylamino)sulfonyl]-1,3-dihydroquinazoline-2,4-dione > (9437) 7 > (9437) 4 > (9437) 3 > (9437) -3.48146486282349 > (9437) 0.501301467418671 > (9437) 4 > (9437) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -1.8700 1.3100 0.0000 C 0 0 0 0 0 0 -1.8700 0.3100 0.0000 C 0 0 0 0 0 0 -1.0100 -0.1900 0.0000 C 0 0 0 0 0 0 -0.1400 0.3100 0.0000 C 0 0 0 0 0 0 -0.1400 1.3200 0.0000 C 0 0 0 0 0 0 -1.0100 1.8100 0.0000 C 0 0 0 0 0 0 0.7200 1.8200 0.0000 S 0 0 0 0 0 0 1.2300 0.9500 0.0000 N 0 0 0 0 0 0 2.2300 0.9500 0.0000 C 0 0 0 0 0 0 2.7400 0.0800 0.0000 C 0 0 0 0 0 0 3.7300 0.0900 0.0000 C 0 0 0 0 0 0 1.5900 2.3300 0.0000 O 0 0 0 0 0 0 0.2200 2.6800 0.0000 O 0 0 0 0 0 0 -2.7400 -0.1800 0.0000 N 0 0 0 0 0 0 -2.7400 -1.1800 0.0000 S 0 0 0 0 0 0 -3.7300 -1.1900 0.0000 O 0 0 0 0 0 0 -1.7400 -1.1900 0.0000 O 0 0 0 0 0 0 -2.7400 -2.1800 0.0000 N 0 0 0 0 0 0 -3.6100 -2.6800 0.0000 C 0 0 0 0 0 0 -1.8800 -2.6800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 12 2 0 7 13 2 0 8 9 1 0 9 10 1 0 10 11 1 0 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 1 0 18 20 1 0 M END > (9438) ST094683 > (9438) C11H19N3O4S2 > (9438) 321.421691894531 > (9438) > (9438) 118 > (9438) F > (9438) 11 > (9438) MyriaScreenII > (9438) http://myriascreen.com/ > (9438) c1cc(S(NCCC)(=O)=O)ccc1NS(=O)(=O)N(C)C > (9438) [(4-{[(dimethylamino)sulfonyl]amino}phenyl)sulfonyl]propylamine > (9438) 7 > (9438) 4 > (9438) 2 > (9438) -3.78263854980469 > (9438) 1.6852058172226 > (9438) 4 > (9438) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.1500 -0.7800 0.0000 C 0 0 0 0 0 0 0.1400 0.2200 0.0000 C 0 0 0 0 0 0 -0.7200 0.7200 0.0000 C 0 0 0 0 0 0 -1.5800 0.2200 0.0000 C 0 0 0 0 0 0 -1.5800 -0.7900 0.0000 C 0 0 0 0 0 0 -0.7100 -1.2800 0.0000 C 0 0 0 0 0 0 -2.4400 -1.3000 0.0000 N 0 0 0 0 0 0 -3.3200 -0.8000 0.0000 C 0 0 0 0 0 0 -3.3200 0.2100 0.0000 N 0 0 0 0 0 0 -2.4500 0.7100 0.0000 C 0 0 0 0 0 0 -2.4500 1.7200 0.0000 O 0 0 0 0 0 0 -4.1900 0.7100 0.0000 C 0 0 0 0 0 0 -4.1800 -1.3000 0.0000 O 0 0 0 0 0 0 -2.4400 -2.3000 0.0000 C 0 0 0 0 0 0 1.0100 0.7200 0.0000 S 0 0 0 0 0 0 0.5100 1.5900 0.0000 N 0 0 0 0 0 0 1.0100 2.4600 0.0000 C 0 0 0 0 0 0 2.0000 2.4600 0.0000 C 0 0 0 0 0 0 2.5900 3.2600 0.0000 O 0 0 0 0 0 0 3.5300 2.9500 0.0000 C 0 0 0 0 0 0 3.5300 1.9500 0.0000 C 0 0 0 0 0 0 2.5800 1.6500 0.0000 C 0 0 0 0 0 0 1.3200 0.9000 0.0000 O 0 0 0 0 0 0 1.5100 -0.1400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 2 0 9 10 1 0 9 12 1 0 10 11 2 0 15 16 1 0 15 23 2 0 15 24 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 22 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (9439) ST094684 > (9439) C15H19N3O5S > (9439) 353.399078369141 > (9439) > (9439) 118 > (9439) G > (9439) 11 > (9439) MyriaScreenII > (9439) http://myriascreen.com/ > (9439) c1c(cc2c(n(C)c(=O)n(C)c2c1)=O)S(NCC1OCCC1)(=O)=O > (9439) 1,3-dimethyl-6-{[(oxolan-2-ylmethyl)amino]sulfonyl}-1,3-dihydroquinazoline-2,4 -dione > (9439) 8 > (9439) 4 > (9439) 3 > (9439) -3.52211356163025 > (9439) 2.73996889591217E-02 > (9439) 5 > (9439) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8600 -1.0100 0.0000 C 0 0 0 0 0 0 0.0000 -0.5100 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.0100 2.5000 0.0000 O 0 0 0 0 0 0 0.8600 2.0000 0.0000 C 0 0 0 0 0 0 -1.7400 2.5000 0.0000 O 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 1.7400 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8600 -2.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 14 1 0 4 5 1 0 4 11 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 10 2 0 8 9 1 0 11 12 1 0 12 13 1 0 M END > (9440) ST094686 > (9440) C11H14O3 > (9440) 194.230361938477 > (9440) > (9440) 118 > (9440) H > (9440) 11 > (9440) MyriaScreenII > (9440) http://myriascreen.com/ > (9440) c1c(C(OC)=O)cc(c(c1)O)CCC > (9440) methyl 4-hydroxy-3-propylbenzoate > (9440) 3 > (9440) 4 > (9440) 5 > (9440) -3.66141128540039 > (9440) 3.00321364402771 > (9440) 3 > (9440) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 37 0 0 1 0 0 0 0 0999 V2000 -2.2500 -2.0600 0.0000 O 0 0 0 0 0 0 -1.6000 -1.6800 0.0000 C 0 0 0 0 0 0 -1.6000 -0.7500 0.0000 N 0 0 0 0 0 0 -2.5100 -0.3800 0.0000 C 0 0 0 0 0 0 -2.5100 0.5500 0.0000 C 0 0 0 0 0 0 -3.3200 1.0100 0.0000 C 0 0 0 0 0 0 -4.1300 0.5500 0.0000 C 0 0 0 0 0 0 -4.1300 -0.3800 0.0000 C 0 0 0 0 0 0 -3.3200 -0.8400 0.0000 C 0 0 0 0 0 0 -0.8000 0.5500 0.0000 C 0 0 0 0 0 0 -0.8000 -0.2900 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 C 0 0 2 0 0 0 0.0000 0.2000 0.0000 H 0 0 0 0 0 0 0.0000 -1.6800 0.0000 C 0 0 0 0 0 0 1.7200 -1.6800 0.0000 O 0 0 0 0 0 0 2.7400 -1.0900 0.0000 C 0 0 0 0 0 0 2.7400 -0.4400 0.0000 C 0 0 0 0 0 0 1.8100 0.1000 0.0000 C 0 0 0 0 0 0 0.8100 -0.2900 0.0000 C 0 0 1 0 0 0 1.6600 -0.7800 0.0000 H 0 0 0 0 0 0 0.8100 0.6400 0.0000 C 0 0 0 0 0 0 0.0000 1.1000 0.0000 C 0 0 1 0 0 0 -0.2300 1.3300 0.0000 H 0 0 0 0 0 0 0.9400 1.4100 0.0000 N 0 0 0 0 0 0 1.8100 0.9100 0.0000 C 0 0 0 0 0 0 -0.0100 2.3600 0.0000 C 0 0 0 0 0 0 -1.2200 1.6600 0.0000 C 0 0 0 0 0 0 3.3100 -1.4200 0.0000 N 0 0 0 0 0 0 3.3100 -2.3600 0.0000 O 0 0 0 0 0 0 4.1300 -0.9500 0.0000 O 0 0 0 0 0 0 -0.8000 -2.1500 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 31 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 10 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 22 10 1 0 10 27 1 0 12 11 1 0 12 13 1 6 12 14 1 0 12 19 1 0 14 15 1 0 14 31 1 0 15 16 1 0 16 17 1 0 16 28 1 0 17 18 2 0 19 18 1 0 18 25 1 0 19 20 1 6 19 21 1 0 22 21 1 0 22 23 1 6 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 28 29 1 0 28 30 2 0 M CHG 2 28 1 29 -1 M END > (9441) S434566 > (9441) C21H21N3O4 > (9441) 379.415557861328 > (9441) > (9441) 119 > (9441) A > (9441) 2 > (9441) MyriaScreenII > (9441) http://myriascreen.com/ > (9441) O=C1N2C3C4(c5c2cccc5)CCN2CC=5[C@@H]([C@H]3C(OC(C5)[N+]([O-])=O)C1)C[C@@H]42 > (9441) (18S,1R,20R,21R)-13-nitro-12-oxa-8,17-diazaheptacyclo[15.5.2.0<1,18>.0<2,7>.0< 8,22>.0<11,21>.0<15,20>]tetracosa-2(7),3,5,14-tetraen-9-one > (9441) 7 > (9441) 4 > (9441) 0 > (9441) -4.65776920318604 > (9441) 3.18612170219421 > (9441) 4 > (9441) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 31 0 0 0 0 0 0 0 0999 V2000 -1.9200 -1.7000 0.0000 C 0 0 0 0 0 0 -1.9200 -2.5000 0.0000 O 0 0 0 0 0 0 -2.7800 -1.7000 0.0000 O 0 0 0 0 0 0 -1.0600 -1.7000 0.0000 C 0 0 0 0 0 0 -0.5000 -1.1400 0.0000 C 0 0 0 0 0 0 1.0200 -1.1400 0.0000 O 0 0 0 0 0 0 2.2200 -0.6500 0.0000 C 0 0 0 0 0 0 2.2200 0.2700 0.0000 C 0 0 0 0 0 0 1.3300 0.7000 0.0000 C 0 0 0 0 0 0 0.3200 0.1400 0.0000 C 0 0 0 0 0 0 -0.5000 -0.3400 0.0000 C 0 0 0 0 0 0 -1.3300 0.1400 0.0000 C 0 0 0 0 0 0 -2.2200 -0.1600 0.0000 N 0 0 0 0 0 0 -3.1000 0.1400 0.0000 C 0 0 0 0 0 0 -3.1000 1.0900 0.0000 C 0 0 0 0 0 0 -3.9300 1.5700 0.0000 C 0 0 0 0 0 0 -4.7500 1.0900 0.0000 C 0 0 0 0 0 0 -4.7500 0.1400 0.0000 C 0 0 0 0 0 0 -3.9300 -0.3400 0.0000 C 0 0 0 0 0 0 -1.3300 1.0900 0.0000 C 0 0 0 0 0 0 -0.5000 1.5700 0.0000 C 0 0 0 0 0 0 0.4400 2.0100 0.0000 N 0 0 0 0 0 0 1.3300 1.5500 0.0000 C 0 0 0 0 0 0 -0.7800 2.5000 0.0000 C 0 0 0 0 0 0 -1.8500 1.8900 0.0000 C 0 0 0 0 0 0 0.3200 1.0900 0.0000 C 0 0 0 0 0 0 4.7500 -0.2200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 4 5 1 0 5 6 1 0 5 11 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 23 1 0 10 11 1 0 10 26 1 0 11 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 20 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 1 0 20 25 1 0 21 22 1 0 21 26 1 0 22 23 1 0 22 24 1 0 24 25 1 0 M END > (9442) S434590 > (9442) C21H26N2O4 > (9442) 370.448516845703 > (9442) > (9442) 119 > (9442) B > (9442) 2 > (9442) MyriaScreenII > (9442) http://myriascreen.com/ > (9442) C(=O)(O)CC1OCC=C2C3C1C1Nc4c(cccc4)C41CCN(C4C3)C2.O > (9442) 2-((4S)-15-oxa-1,11-diazahexacyclo[16.3.1.0<4,12>.0<4,21>.0<5,10>.0<13,19>]doc osa-5(10),6,8,17-tetraen-14-yl)acetic acid, hydrate > (9442) 6 > (9442) 4 > (9442) 3 > (9442) -3.96733140945435 > (9442) 1.89647686481476 > (9442) 4 > (9442) 4 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -2.1500 1.1900 0.0000 N 0 0 0 0 0 0 -2.1500 0.2000 0.0000 C 0 0 0 0 0 0 -1.4800 0.2000 0.0000 C 0 0 0 0 0 0 -0.7900 0.8900 0.0000 C 0 0 0 0 0 0 -0.1000 0.2000 0.0000 C 0 0 0 0 0 0 -0.7900 -0.4900 0.0000 C 0 0 0 0 0 0 -1.4900 -1.1900 0.0000 C 0 0 0 0 0 0 -0.1900 -1.1400 0.0000 C 0 0 0 0 0 0 1.0800 0.6800 0.0000 C 0 0 0 0 0 0 2.2900 0.2000 0.0000 C 0 0 0 0 0 0 2.2900 1.0600 0.0000 O 0 0 0 0 0 0 3.2700 0.2000 0.0000 O 0 0 0 0 0 0 -3.2700 0.2000 0.0000 C 0 0 0 0 0 0 -3.1700 1.1900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 14 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 6 1 0 4 5 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 8 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > (9443) S434671 > (9443) C10H17NO3 > (9443) 199.249923706055 > (9443) > (9443) 119 > (9443) C > (9443) 2 > (9443) MyriaScreenII > (9443) http://myriascreen.com/ > (9443) N(=C(\C1CC(C1(C)C)CC(=O)O)C)/O > (9443) 2-[3-((hydroxyimino)ethyl)-2,2-dimethylcyclobutyl]acetic acid > (9443) 4 > (9443) 4 > (9443) 5 > (9443) -3.37995767593384 > (9443) 2.49876618385315 > (9443) 3 > (9443) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -0.7800 1.1200 0.0000 O 0 0 0 0 0 0 -0.5000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4000 0.0900 0.0000 C 0 0 0 0 0 0 0.5600 -0.3300 0.0000 N 0 0 0 0 0 0 1.4500 0.3300 0.0000 C 0 0 0 0 0 0 2.1700 0.0200 0.0000 O 0 0 0 0 0 0 1.3500 1.2100 0.0000 N 0 0 0 0 0 0 -0.4000 -0.9200 0.0000 C 0 0 0 0 0 0 -1.2700 -1.4300 0.0000 C 0 0 0 0 0 0 -2.1500 -0.9200 0.0000 C 0 0 0 0 0 0 -2.1500 0.0800 0.0000 C 0 0 0 0 0 0 -1.2700 0.6000 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 7 1 0 3 4 1 0 3 8 1 0 3 12 1 0 4 5 1 0 5 6 2 0 5 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (9444) S437328 > (9444) C8H12N2O2 > (9444) 168.195556640625 > (9444) > (9444) 119 > (9444) D > (9444) 2 > (9444) MyriaScreenII > (9444) http://myriascreen.com/ > (9444) O=C1C2(NC(=O)N1)CCCCC2 > (9444) 2,4-diazaspiro[4.5]decane-1,3-dione > (9444) 4 > (9444) 4 > (9444) 0 > (9444) -2.65905666351318 > (9444) 0.334726572036743 > (9444) 2 > (9444) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 0.2400 0.6100 0.0000 N 0 0 0 0 0 0 -0.7800 1.2000 0.0000 N 0 0 0 0 0 0 -0.7800 1.9800 0.0000 C 0 0 0 0 0 0 1.0600 1.9800 0.0000 C 0 0 0 0 0 0 1.0600 1.0800 0.0000 C 0 0 0 0 0 0 1.7500 0.6800 0.0000 N 0 0 0 0 0 0 0.2400 0.0100 0.0000 C 0 0 0 0 0 0 -0.6200 -0.4900 0.0000 C 0 0 0 0 0 0 -0.6200 -1.4900 0.0000 C 0 0 0 0 0 0 0.2400 -1.9800 0.0000 C 0 0 0 0 0 0 1.1000 -1.4900 0.0000 C 0 0 0 0 0 0 1.1000 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 7 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 M END > (9445) S438073 > (9445) C9H9N3 > (9445) 159.190673828125 > (9445) > (9445) 119 > (9445) E > (9445) 2 > (9445) MyriaScreenII > (9445) http://myriascreen.com/ > (9445) n1(c(ccn1)N)c1ccccc1 > (9445) 1-phenylpyrazole-5-ylamine > (9445) 3 > (9445) 4 > (9445) 0 > (9445) -3.32180595397949 > (9445) 2.32394433021545 > (9445) 0 > (9445) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 1 0 0 0 0 0999 V2000 4.1400 -1.0600 0.0000 O 0 0 0 0 0 0 3.7300 -0.3700 0.0000 C 0 0 0 0 0 0 2.8300 -0.3700 0.0000 N 0 0 0 0 0 0 2.3700 0.4100 0.0000 C 0 0 0 0 0 0 1.1200 0.4600 0.0000 N 0 0 0 0 0 0 0.7900 1.2700 0.0000 C 0 0 0 0 0 0 1.2600 2.0900 0.0000 N 0 0 0 0 0 0 2.8200 1.1900 0.0000 C 0 0 0 0 0 0 3.7300 1.2000 0.0000 C 0 0 0 0 0 0 4.0200 1.7200 0.0000 O 0 0 0 0 0 0 4.1800 0.4200 0.0000 N 0 0 0 0 0 0 -0.0900 1.2700 0.0000 Br 0 0 0 0 0 0 0.6800 -1.1900 0.0000 C 0 0 1 0 0 0 0.8800 -1.5300 0.0000 H 0 0 0 0 0 0 0.6800 -2.1000 0.0000 C 0 0 0 0 0 0 -0.8900 -2.1000 0.0000 C 0 0 0 0 0 0 -0.8900 -1.1900 0.0000 C 0 0 0 0 0 0 -0.1100 -0.7300 0.0000 O 0 0 0 0 0 0 -1.7500 -0.3100 0.0000 C 0 0 0 0 0 0 -2.5700 -0.3100 0.0000 O 0 0 0 0 0 0 -1.6100 -2.8100 0.0000 O 0 0 0 0 0 0 1.2000 -2.9900 0.0000 O 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 13 5 1 0 6 7 2 0 6 12 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 13 14 1 6 13 15 1 0 13 18 1 0 15 16 1 0 15 22 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 19 1 0 19 20 1 0 M END > (9446) S438251 > (9446) C10H11BrN4O6 > (9446) 363.124694824219 > (9446) > (9446) 119 > (9446) F > (9446) 2 > (9446) MyriaScreenII > (9446) http://myriascreen.com/ > (9446) O=c1[nH]c2n(c(nc2c(=O)[nH]1)Br)[C@H]1C(C(C(O1)CO)O)O > (9446) 9-[(4S,2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-bromo-1,3-dihyd ropurine-2,6-dione > (9446) 10 > (9446) 4 > (9446) 1 > (9446) -1.86072146892548 > (9446) -3.47283339500427 > (9446) 6 > (9446) 5 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 -2.5500 1.2500 0.0000 Cl 0 0 0 0 0 0 -1.6100 0.7100 0.0000 C 0 0 0 0 0 0 -1.6100 -0.2500 0.0000 C 0 0 0 0 0 0 -0.7700 -0.7500 0.0000 C 0 0 0 0 0 0 0.0700 -0.2600 0.0000 C 0 0 0 0 0 0 0.9800 -0.7800 0.0000 N 0 0 0 0 0 0 1.8900 -0.2600 0.0000 C 0 0 0 0 0 0 1.8900 0.7100 0.0000 N 0 0 0 0 0 0 0.0700 0.7100 0.0000 C 0 0 0 0 0 0 -0.7700 1.1900 0.0000 C 0 0 0 0 0 0 2.5500 -0.6400 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 2 0 3 4 2 0 4 5 1 0 5 6 1 0 5 9 2 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 M END > (9447) S438812 > (9447) C8H7ClN2 > (9447) 166.609756469727 > (9447) > (9447) 119 > (9447) G > (9447) 2 > (9447) MyriaScreenII > (9447) http://myriascreen.com/ > (9447) Clc1ccc2[nH]c(nc2c1)C > (9447) 5-chloro-2-methylbenzimidazole > (9447) 2 > (9447) 4 > (9447) 0 > (9447) -3.4891676902771 > (9447) 2.82876825332642 > (9447) 0 > (9447) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.6400 -1.3100 0.0000 S 0 0 0 0 0 0 0.1300 -0.5300 0.0000 O 0 0 0 0 0 0 1.3800 -1.6200 0.0000 O 0 0 0 0 0 0 -0.4100 -0.8600 0.0000 C 0 0 0 0 0 0 -1.5200 -1.2400 0.0000 C 0 0 0 0 0 0 -2.3200 -2.0700 0.0000 C 0 0 0 0 0 0 -2.5000 -1.1600 0.0000 C 0 0 0 0 0 0 -1.6900 -0.2500 0.0000 C 0 0 0 0 0 0 -0.6100 -0.1900 0.0000 C 0 0 0 0 0 0 -0.1400 0.5500 0.0000 O 0 0 0 0 0 0 -2.4100 0.1000 0.0000 C 0 0 0 0 0 0 -3.2000 0.2500 0.0000 C 0 0 0 0 0 0 -2.0500 0.8300 0.0000 C 0 0 0 0 0 0 -1.3400 0.4400 0.0000 C 0 0 0 0 0 0 0.2400 -2.2500 0.0000 O 0 0 0 0 0 0 0.9400 -3.1700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 2 0 1 4 1 0 1 15 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 11 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 11 1 0 8 14 1 0 9 10 2 0 11 12 1 0 11 13 1 0 15 16 1 0 M END > (9448) S439525 > (9448) C11H18O4S > (9448) 246.327514648438 > (9448) > (9448) 119 > (9448) H > (9448) 2 > (9448) MyriaScreenII > (9448) http://myriascreen.com/ > (9448) S(=O)(=O)(C1C2CCC(C1=O)(C2(C)C)C)OC > (9448) methyl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate > (9448) 4 > (9448) 4 > (9448) 2 > (9448) -3.64338684082031 > (9448) 1.97997272014618 > (9448) 4 > (9448) 0 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -1.9000 -2.9600 0.0000 C 0 0 0 0 0 0 -2.5300 -2.2300 0.0000 C 0 0 0 0 0 0 -2.2100 -1.3300 0.0000 C 0 0 0 0 0 0 -1.2600 -1.1500 0.0000 C 0 0 0 0 0 0 -0.6500 -1.8800 0.0000 C 0 0 0 0 0 0 -0.9600 -2.7800 0.0000 C 0 0 0 0 0 0 -0.9600 -0.2500 0.0000 C 0 0 0 0 0 0 -1.5800 0.4800 0.0000 C 0 0 0 0 0 0 -2.5200 0.3100 0.0000 C 0 0 0 0 0 0 -2.8300 -0.6000 0.0000 C 0 0 0 0 0 0 -1.2200 1.4900 0.0000 C 0 0 0 0 0 0 0.0200 1.7300 0.0000 C 0 0 0 0 0 0 0.5800 1.0700 0.0000 C 0 0 0 0 0 0 -1.8000 2.1700 0.0000 C 0 0 0 0 0 0 -1.4700 3.1100 0.0000 C 0 0 0 0 0 0 -0.8400 3.9100 0.0000 C 0 0 0 0 0 0 0.0200 4.4100 0.0000 C 0 0 0 0 0 0 1.0000 4.5900 0.0000 C 0 0 0 0 0 0 1.3400 5.3200 0.0000 C 0 0 0 0 0 0 1.6500 3.7900 0.0000 C 0 0 0 0 0 0 -3.1800 1.9100 0.0000 C 0 0 0 0 0 0 -2.1000 1.0800 0.0000 C 0 0 0 0 0 0 -3.4700 -2.4100 0.0000 C 0 0 0 0 0 0 -3.7900 -3.3100 0.0000 C 0 0 0 0 0 0 -3.1600 -4.0300 0.0000 C 0 0 0 0 0 0 -2.2200 -3.8600 0.0000 C 0 0 0 0 0 0 -4.1300 -4.2100 0.0000 O 0 0 0 0 0 0 -4.4600 -5.1100 0.0000 C 0 0 0 0 0 0 -5.4000 -5.2800 0.0000 C 0 0 0 0 0 0 -3.9200 -5.7500 0.0000 C 0 0 0 0 0 0 -3.0600 -1.6100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 26 1 0 2 3 1 0 2 23 1 0 2 31 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 7 13 1 0 8 9 1 0 8 11 1 0 8 22 1 0 9 10 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 14 21 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 M END > (9449) S442712 > (9449) C30H52O > (9449) 428.742279052734 > (9449) > (9449) 119 > (9449) A > (9449) 3 > (9449) MyriaScreenII > (9449) http://myriascreen.com/ > (9449) C12=CCC3C(C1(CCC(C2)OC(C)C)C)CCC1(C3CCC1C(CCCC(C)C)C)C > (9449) 14-((1R)-1,5-dimethylhexyl)-2,15-dimethyl-5-(methylethoxy)tetracyclo[8.7.0.0<2 ,7>.0<11,15>]heptadec-7-ene > (9449) 1 > (9449) 3 > (9449) 7 > (9449) -8.067795753479 > (9449) 12.5785894393921 > (9449) 1 > (9449) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -3.8300 1.3100 0.0000 F 0 0 0 0 0 0 -3.1300 1.3100 0.0000 C 0 0 0 0 0 0 -2.5900 2.2600 0.0000 C 0 0 0 0 0 0 -1.4900 2.2600 0.0000 C 0 0 0 0 0 0 -0.9400 1.3100 0.0000 C 0 0 0 0 0 0 -1.5000 0.3700 0.0000 C 0 0 0 0 0 0 -2.5900 0.3700 0.0000 C 0 0 0 0 0 0 -0.3000 1.3100 0.0000 C 0 0 0 0 0 0 0.4300 1.3100 0.0000 C 0 0 0 0 0 0 1.4000 1.8800 0.0000 C 0 0 0 0 0 0 1.4000 0.7500 0.0000 C 0 0 0 0 0 0 -0.3000 0.2100 0.0000 C 0 0 0 0 0 0 -0.3000 2.2100 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 1 0 8 12 1 0 8 13 1 0 9 10 1 0 9 11 1 0 10 11 1 0 M END > (9450) S447293 > (9450) C11H13FO > (9450) 180.222030639648 > (9450) > (9450) 119 > (9450) B > (9450) 3 > (9450) MyriaScreenII > (9450) http://myriascreen.com/ > (9450) Fc1ccc(cc1)C(C1CC1)(C)O > (9450) 1-cyclopropyl-1-(4-fluorophenyl)ethan-1-ol > (9450) 1 > (9450) 4 > (9450) 2 > (9450) -3.67463898658752 > (9450) 3.246830701828 > (9450) 1 > (9450) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 -0.4800 1.5700 0.0000 O 0 0 0 0 0 0 -0.4800 0.9700 0.0000 C 0 0 0 0 0 0 -1.3400 0.4800 0.0000 C 0 0 0 0 0 0 -1.3400 -0.5100 0.0000 C 0 0 0 0 0 0 -2.2000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.2000 -1.9900 0.0000 C 0 0 0 0 0 0 -1.3400 -2.4900 0.0000 C 0 0 0 0 0 0 -0.4800 -2.0000 0.0000 C 0 0 0 0 0 0 0.3000 -2.4500 0.0000 O 0 0 0 0 0 0 1.2900 -2.4500 0.0000 C 0 0 0 0 0 0 1.2900 -3.3100 0.0000 O 0 0 0 0 0 0 2.2700 -2.4500 0.0000 C 0 0 0 0 0 0 -0.4800 -1.0000 0.0000 C 0 0 0 0 0 0 0.3800 -0.5100 0.0000 C 0 0 0 0 0 0 0.3800 0.4800 0.0000 C 0 0 0 0 0 0 1.3800 1.0600 0.0000 C 0 0 0 0 0 0 2.4400 0.4400 0.0000 C 0 0 0 0 0 0 2.4400 -0.5100 0.0000 C 0 0 0 0 0 0 1.3800 1.9800 0.0000 C 0 0 0 0 0 0 2.2700 2.4900 0.0000 C 0 0 0 0 0 0 3.1600 1.9800 0.0000 C 0 0 0 0 0 0 3.1600 0.8000 0.0000 C 0 0 0 0 0 0 3.1600 0.5000 0.0000 O 0 0 0 0 0 0 4.1700 0.8000 0.0000 O 0 0 0 0 0 0 4.6700 1.6600 0.0000 C 0 0 0 0 0 0 0.5000 2.4500 0.0000 C 0 0 0 0 0 0 0.3800 1.2900 0.0000 C 0 0 0 0 0 0 -3.0500 -2.4900 0.0000 C 0 0 0 0 0 0 -3.9100 -1.9900 0.0000 C 0 0 0 0 0 0 -3.9100 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0500 -0.5100 0.0000 C 0 0 0 0 0 0 -4.6700 -2.4200 0.0000 O 0 0 0 0 0 0 -2.2000 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 31 1 0 5 33 1 0 6 7 1 0 6 28 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 2 0 10 12 1 0 13 14 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 27 1 0 16 17 1 0 16 19 1 0 17 18 1 0 19 20 1 0 19 26 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 28 29 1 0 29 30 1 0 29 32 1 0 30 31 1 0 M END > (9451) S448907 > (9451) C27H42O6 > (9451) 462.626892089844 > (9451) > (9451) 119 > (9451) C > (9451) 3 > (9451) MyriaScreenII > (9451) http://myriascreen.com/ > (9451) O=C1CC2C3(C(CC(OC(=O)C)C2C2C1(C(CC2)C(CCC(=O)OC)C)C)CC(CC3)O)C > (9451) methyl 4-(9-acetyloxy-5-hydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0<2,7>.0< 11,15>]heptadec-14-yl)pentanoate > (9451) 6 > (9451) 3 > (9451) 8 > (9451) -6.11006832122803 > (9451) 6.60329627990723 > (9451) 6 > (9451) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -2.0700 -0.3500 0.0000 C 0 0 0 0 0 0 -1.0800 -0.6700 0.0000 C 0 0 0 0 0 0 -0.8600 -1.7000 0.0000 C 0 0 0 0 0 0 -1.6400 -2.4000 0.0000 C 0 0 0 0 0 0 -2.6300 -2.0800 0.0000 C 0 0 0 0 0 0 -2.8500 -1.0400 0.0000 C 0 0 0 0 0 0 -3.7600 -0.7400 0.0000 C 0 0 0 0 0 0 -4.5400 -1.4500 0.0000 O 0 0 0 0 0 0 -5.5400 -1.1200 0.0000 C 0 0 0 0 0 0 -3.4100 -2.6500 0.0000 C 0 0 0 0 0 0 -1.4400 -3.4100 0.0000 C 0 0 0 0 0 0 -0.0100 -1.9700 0.0000 C 0 0 0 0 0 0 0.9000 -2.5000 0.0000 O 0 0 0 0 0 0 0.9000 -3.5500 0.0000 C 0 0 0 0 0 0 -0.4600 -0.1300 0.0000 C 0 0 0 0 0 0 -2.2400 0.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 15 1 0 3 4 2 0 3 12 1 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 12 13 1 0 13 14 1 0 M END > (9452) S449857 > (9452) C14H22O2 > (9452) 222.327484130859 > (9452) > (9452) 119 > (9452) D > (9452) 3 > (9452) MyriaScreenII > (9452) http://myriascreen.com/ > (9452) c1(c(c(c(c(c1COC)C)C)COC)C)C > (9452) methoxy[4-(methoxymethyl)-2,3,5,6-tetramethylphenyl]methane > (9452) 2 > (9452) 4 > (9452) 2 > (9452) -4.24923133850098 > (9452) 3.79910969734192 > (9452) 2 > (9452) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -0.0500 0.9400 0.0000 O 0 0 0 0 0 0 -0.6300 0.6100 0.0000 C 0 0 0 0 0 0 -1.6400 1.0300 0.0000 C 0 0 0 0 0 0 -2.8100 0.7400 0.0000 C 0 0 0 0 0 0 -3.2600 -0.0500 0.0000 C 0 0 0 0 0 0 -2.0100 0.1500 0.0000 C 0 0 0 0 0 0 -0.9600 -0.2400 0.0000 C 0 0 0 0 0 0 -0.6300 -0.8000 0.0000 C 0 0 0 0 0 0 -0.6700 -1.6400 0.0000 N 0 0 0 0 0 0 -1.5700 -2.1000 0.0000 C 0 0 0 0 0 0 -1.6100 -3.1000 0.0000 C 0 0 0 0 0 0 -0.7600 -3.6500 0.0000 N 0 0 0 0 0 0 0.1300 -3.1800 0.0000 C 0 0 0 0 0 0 0.1800 -2.1800 0.0000 C 0 0 0 0 0 0 -0.8100 -4.6900 0.0000 C 0 0 0 0 0 0 -2.0100 1.6700 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 7 1 0 3 4 1 0 3 16 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 16 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 M END > (9453) S450758 > (9453) C13H22N2O > (9453) 222.33056640625 > (9453) > (9453) 119 > (9453) E > (9453) 3 > (9453) MyriaScreenII > (9453) http://myriascreen.com/ > (9453) O=C1C2CCC(C1CN1CCN(CC1)C)C2 > (9453) 3-[(4-methylpiperazinyl)methyl]bicyclo[2.2.1]heptan-2-one > (9453) 3 > (9453) 4 > (9453) 1 > (9453) -3.39323544502258 > (9453) 0.999480187892914 > (9453) 1 > (9453) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 -0.1500 -1.6400 0.0000 N 0 0 0 0 0 0 0.6800 -2.1900 0.0000 C 0 0 0 0 0 0 0.6300 -3.1800 0.0000 C 0 0 0 0 0 0 -0.2600 -3.6300 0.0000 O 0 0 0 0 0 0 -1.0900 -3.0900 0.0000 C 0 0 0 0 0 0 -1.0400 -2.0900 0.0000 C 0 0 0 0 0 0 -0.1000 -0.8000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.4800 0.1400 0.0000 C 0 0 0 0 0 0 -2.7400 -0.0600 0.0000 C 0 0 0 0 0 0 -2.2800 0.7300 0.0000 C 0 0 0 0 0 0 -1.1100 1.0200 0.0000 C 0 0 0 0 0 0 -0.1000 0.6000 0.0000 C 0 0 0 0 0 0 0.5700 0.9900 0.0000 O 0 0 0 0 0 0 -1.4800 1.6600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 7 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 15 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 M END > (9454) S450766 > (9454) C12H21NO2 > (9454) 211.304275512695 > (9454) > (9454) 119 > (9454) F > (9454) 3 > (9454) MyriaScreenII > (9454) http://myriascreen.com/ > (9454) N1(CCOCC1)CC1C2CCC(C1O)C2 > (9454) 3-(morpholin-4-ylmethyl)bicyclo[2.2.1]heptan-2-ol > (9454) 3 > (9454) 4 > (9454) 2 > (9454) -3.33836078643799 > (9454) 1.35534155368805 > (9454) 2 > (9454) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.5700 -2.2700 0.0000 N 0 0 0 0 0 0 -0.6400 -1.7400 0.0000 C 0 0 0 0 0 0 -0.6400 -0.9000 0.0000 C 0 0 0 0 0 0 -2.3600 -0.9000 0.0000 C 0 0 0 0 0 0 -2.3600 -1.8200 0.0000 C 0 0 0 0 0 0 -3.1600 -2.2800 0.0000 C 0 0 0 0 0 0 -3.9600 -1.8200 0.0000 C 0 0 0 0 0 0 -3.9600 -0.9000 0.0000 C 0 0 0 0 0 0 -3.1600 -0.4400 0.0000 C 0 0 0 0 0 0 -0.0300 -0.0100 0.0000 C 0 0 0 0 0 0 1.1700 -0.0500 0.0000 C 0 0 0 0 0 0 2.5200 -0.0500 0.0000 C 0 0 0 0 0 0 2.5200 0.9000 0.0000 O 0 0 0 0 0 0 3.5000 -0.0500 0.0000 O 0 0 0 0 0 0 3.9600 0.7600 0.0000 C 0 0 0 0 0 0 0.5400 1.0300 0.0000 N 0 0 0 0 0 0 0.5400 1.8600 0.0000 C 0 0 0 0 0 0 0.5400 2.6900 0.0000 O 0 0 0 0 0 0 -0.4000 1.8600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 11 16 1 0 12 13 2 0 12 14 1 0 14 15 1 0 16 17 1 0 17 18 2 0 17 19 1 0 M END > (9455) S451304 > (9455) C14H16N2O3 > (9455) 260.292724609375 > (9455) > (9455) 119 > (9455) G > (9455) 3 > (9455) MyriaScreenII > (9455) http://myriascreen.com/ > (9455) [nH]1c2c(c(c1)C[C@H](C(=O)OC)NC(=O)C)cccc2 > (9455) methyl (2S)-2-(acetylamino)-3-indol-3-ylpropanoate > (9455) 5 > (9455) 4 > (9455) 4 > (9455) -3.54952263832092 > (9455) 1.6055508852005 > (9455) 3 > (9455) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 1 0 0 0 0 0999 V2000 4.0600 0.2600 0.0000 N 0 0 0 0 0 0 3.8500 1.1400 0.0000 C 0 0 0 0 0 0 2.9800 1.3900 0.0000 C 0 0 0 0 0 0 1.6700 2.7700 0.0000 N 0 0 0 0 0 0 1.0700 2.2000 0.0000 C 0 0 0 0 0 0 1.3500 1.0600 0.0000 N 0 0 0 0 0 0 2.3200 0.7700 0.0000 C 0 0 0 0 0 0 2.5300 -0.1100 0.0000 N 0 0 0 0 0 0 3.4000 -0.3600 0.0000 C 0 0 0 0 0 0 0.7400 -0.3700 0.0000 C 0 0 1 0 0 0 0.8100 -0.7500 0.0000 H 0 0 0 0 0 0 0.7400 -1.2800 0.0000 C 0 0 0 0 0 0 -0.8400 -1.2800 0.0000 C 0 0 0 0 0 0 -0.8400 -0.3700 0.0000 C 0 0 0 0 0 0 -0.0500 0.0900 0.0000 O 0 0 0 0 0 0 -1.5600 0.3500 0.0000 C 0 0 0 0 0 0 -2.3700 0.3600 0.0000 O 0 0 0 0 0 0 -0.8400 -2.1900 0.0000 O 0 0 0 0 0 0 0.0400 -2.6900 0.0000 C 0 0 0 0 0 0 0.7400 -2.1900 0.0000 O 0 0 0 0 0 0 0.6800 -3.3300 0.0000 C 0 0 0 0 0 0 -0.4200 -3.4700 0.0000 C 0 0 0 0 0 0 4.2500 1.5200 0.0000 S 0 0 0 0 0 0 1 2 2 0 1 9 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 7 2 0 4 5 2 0 5 6 1 0 6 7 1 0 10 6 1 0 7 8 1 0 8 9 2 0 10 11 1 6 10 12 1 0 10 15 1 0 12 13 1 0 12 20 1 0 13 14 1 0 13 18 1 0 14 15 1 0 14 16 1 0 16 17 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 M END > (9456) S451711 > (9456) C13H16N4O4S > (9456) 324.360595703125 > (9456) > (9456) 119 > (9456) H > (9456) 3 > (9456) MyriaScreenII > (9456) http://myriascreen.com/ > (9456) n1c(c2ncn(c2nc1)[C@H]1C2C(C(O1)CO)OC(O2)(C)C)S > (9456) [(1R,2R,4R,5R)-7,7-dimethyl-4-(6-sulfanylpurin-9-yl)-3,6,8-trioxabicyclo[3.3.0 ]oct-2-yl]methan-1-ol > (9456) 8 > (9456) 4 > (9456) 2 > (9456) -2.93491983413696 > (9456) -1.4525740146637 > (9456) 4 > (9456) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 -1.0800 -6.0200 0.0000 O 0 0 0 0 0 0 -0.8900 -6.8300 0.0000 C 0 0 0 0 0 0 0.2200 -6.5700 0.0000 O 0 0 0 0 0 0 1.0400 -6.8200 0.0000 C 0 0 0 0 0 0 1.2600 -7.7500 0.0000 C 0 0 0 0 0 0 2.1800 -8.0100 0.0000 C 0 0 0 0 0 0 2.8600 -7.3500 0.0000 C 0 0 0 0 0 0 3.7700 -7.6200 0.0000 C 0 0 0 0 0 0 4.0000 -8.5400 0.0000 C 0 0 0 0 0 0 3.3100 -9.2000 0.0000 C 0 0 0 0 0 0 2.4000 -8.9300 0.0000 C 0 0 0 0 0 0 4.9100 -8.8000 0.0000 C 0 0 0 0 0 0 5.5900 -8.1500 0.0000 C 0 0 0 0 0 0 5.3700 -7.2200 0.0000 C 0 0 0 0 0 0 4.4500 -6.9600 0.0000 C 0 0 0 0 0 0 6.6800 -8.4700 0.0000 C 0 0 0 0 0 0 6.9900 -9.7300 0.0000 C 0 0 0 0 0 0 6.3700 -10.3300 0.0000 C 0 0 0 0 0 0 7.3300 -7.8500 0.0000 C 0 0 0 0 0 0 8.3100 -8.1400 0.0000 C 0 0 0 0 0 0 9.1000 -8.7400 0.0000 C 0 0 0 0 0 0 9.6300 -9.5800 0.0000 C 0 0 0 0 0 0 9.8300 -10.5900 0.0000 C 0 0 0 0 0 0 10.6300 -10.9000 0.0000 C 0 0 0 0 0 0 9.0300 -11.2100 0.0000 C 0 0 0 0 0 0 7.0000 -6.4900 0.0000 C 0 0 0 0 0 0 6.1800 -7.5900 0.0000 C 0 0 0 0 0 0 2.6300 -6.4300 0.0000 C 0 0 0 0 0 0 1.7200 -6.1600 0.0000 C 0 0 0 0 0 0 3.4000 -6.8400 0.0000 C 0 0 0 0 0 0 -1.8500 -7.0600 0.0000 C 0 0 0 0 0 0 -1.6300 -7.9900 0.0000 C 0 0 0 0 0 0 -2.0500 -6.2200 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 31 1 0 3 4 1 0 4 5 1 0 4 29 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 1 0 7 28 1 0 7 30 1 0 8 9 1 0 8 15 1 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 1 0 12 18 1 0 13 14 1 0 13 16 1 0 13 27 1 0 14 15 1 0 16 17 1 0 16 19 1 0 17 18 1 0 19 20 1 0 19 26 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 28 29 1 0 31 32 1 0 31 33 1 0 M END > (9457) S454559 > (9457) C31H52O2 > (9457) 456.752685546875 > (9457) > (9457) 119 > (9457) A > (9457) 4 > (9457) MyriaScreenII > (9457) http://myriascreen.com/ > (9457) O=C(OC1CC2=CCC3C(C2(CC1)C)CCC1(C3CCC1C(CCCC(C)C)C)C)C(C)C > (9457) 14-((1R)-1,5-dimethylhexyl)-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]hept adec-7-en-5-yl 2-methylpropanoate > (9457) 2 > (9457) 3 > (9457) 8 > (9457) -8.37689685821533 > (9457) 13.3386898040771 > (9457) 2 > (9457) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.9200 -1.6400 0.0000 N 0 0 0 0 0 0 -1.0900 -2.1900 0.0000 C 0 0 0 0 0 0 -1.1400 -3.1900 0.0000 C 0 0 0 0 0 0 -2.0300 -3.6400 0.0000 N 0 0 0 0 0 0 -2.8600 -3.0900 0.0000 C 0 0 0 0 0 0 -2.8100 -2.0900 0.0000 C 0 0 0 0 0 0 -2.0800 -4.6100 0.0000 C 0 0 0 0 0 0 -1.8700 -0.8000 0.0000 C 0 0 0 0 0 0 -2.2000 -0.2500 0.0000 C 0 0 0 0 0 0 -3.2500 0.1400 0.0000 C 0 0 0 0 0 0 -4.5100 -0.0600 0.0000 C 0 0 0 0 0 0 -4.0500 0.7300 0.0000 C 0 0 0 0 0 0 -2.8800 1.0200 0.0000 C 0 0 0 0 0 0 -1.8700 0.6000 0.0000 C 0 0 0 0 0 0 -1.2000 0.9900 0.0000 O 0 0 0 0 0 0 -3.2500 1.6600 0.0000 C 0 0 0 0 0 0 4.5100 -0.8200 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 8 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 10 16 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 1 0 M END > (9458) S455172 > (9458) C13H25ClN2O > (9458) 260.807067871094 > (9458) > (9458) 119 > (9458) B > (9458) 4 > (9458) MyriaScreenII > (9458) http://myriascreen.com/ > (9458) N1(CCN(CC1)C)CC1C2CCC(C1O)C2.Cl > (9458) 3-[(4-methylpiperazinyl)methyl]bicyclo[2.2.1]heptan-2-ol, chloride > (9458) 3 > (9458) 4 > (9458) 2 > (9458) -3.81093525886536 > (9458) 2.16331052780151 > (9458) 1 > (9458) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 -0.0600 -1.0100 0.0000 N 0 0 0 0 0 0 -0.9600 -0.4900 0.0000 C 0 0 0 0 0 0 -0.9600 0.3900 0.0000 C 0 0 0 0 0 0 1.0800 0.3900 0.0000 N 0 0 0 0 0 0 1.0800 -0.5100 0.0000 C 0 0 0 0 0 0 1.6500 -0.9100 0.0000 C 0 0 0 0 0 0 2.5200 -0.4100 0.0000 C 0 0 0 0 0 0 3.4000 -0.9200 0.0000 C 0 0 0 0 0 0 3.4000 -1.9200 0.0000 C 0 0 0 0 0 0 2.5200 -2.4300 0.0000 C 0 0 0 0 0 0 1.6500 -1.9200 0.0000 C 0 0 0 0 0 0 -1.4800 0.9100 0.0000 C 0 0 0 0 0 0 -0.9800 1.7800 0.0000 C 0 0 0 0 0 0 -1.4900 2.6600 0.0000 C 0 0 0 0 0 0 -2.4900 2.6600 0.0000 C 0 0 0 0 0 0 -3.0000 1.7800 0.0000 C 0 0 0 0 0 0 -2.4900 0.9100 0.0000 C 0 0 0 0 0 0 -1.6500 -0.8800 0.0000 C 0 0 0 0 0 0 -2.5100 -0.3700 0.0000 C 0 0 0 0 0 0 -3.4000 -0.8600 0.0000 C 0 0 0 0 0 0 -3.4000 -1.8800 0.0000 C 0 0 0 0 0 0 -2.5400 -2.3900 0.0000 C 0 0 0 0 0 0 -1.6500 -1.8900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 12 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (9459) S455288 > (9459) C21H18N2 > (9459) 298.387390136719 > (9459) > (9459) 119 > (9459) C > (9459) 4 > (9459) MyriaScreenII > (9459) http://myriascreen.com/ > (9459) N1C(C(N=C1c1ccccc1)c1ccccc1)c1ccccc1 > (9459) 2,4,5-triphenyl-2-imidazoline > (9459) 2 > (9459) 3 > (9459) 0 > (9459) -5.48003196716309 > (9459) 6.80006504058838 > (9459) 0 > (9459) 1 $$$$ 12131116032D http://www.chemnavigator.com 9 9 0 0 0 0 0 0 0 0999 V2000 0.0400 -1.4200 0.0000 N 0 0 0 0 0 0 -0.8900 -0.8800 0.0000 C 0 0 0 0 0 0 -0.8900 0.2000 0.0000 C 0 0 0 0 0 0 0.0400 0.7500 0.0000 C 0 0 0 0 0 0 0.9700 0.2000 0.0000 N 0 0 0 0 0 0 0.9700 -0.8800 0.0000 C 0 0 0 0 0 0 1.7300 -1.3200 0.0000 S 0 0 0 0 0 0 0.0400 1.4200 0.0000 N 0 0 0 0 0 0 -1.7300 0.6900 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 M END > (9460) S456330 > (9460) C4H6N4S > (9460) 142.184600830078 > (9460) > (9460) 119 > (9460) D > (9460) 4 > (9460) MyriaScreenII > (9460) http://myriascreen.com/ > (9460) n1cc(c(nc1S)N)N > (9460) 4,5-diaminopyrimidine-2-thiol > (9460) 4 > (9460) 4 > (9460) 1 > (9460) -2.02051639556885 > (9460) -1.01542437076569 > (9460) 0 > (9460) 4 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -3.8100 -0.9000 0.0000 C 0 0 0 0 0 0 -3.8100 0.2100 0.0000 C 0 0 0 0 0 0 -2.8500 0.7800 0.0000 C 0 0 0 0 0 0 -1.8700 0.2100 0.0000 C 0 0 0 0 0 0 -1.8700 -0.9100 0.0000 C 0 0 0 0 0 0 -2.8500 -1.4600 0.0000 C 0 0 0 0 0 0 -2.8500 -0.3400 0.0000 C 0 0 0 0 0 0 -2.1500 -0.3900 0.0000 C 0 0 0 0 0 0 -2.8500 0.3400 0.0000 C 0 0 0 0 0 0 -1.1100 0.6400 0.0000 C 0 0 0 0 0 0 -1.1100 1.7600 0.0000 N 0 0 0 0 0 0 -2.2600 1.1300 0.0000 C 0 0 0 0 0 0 0.6100 5.3400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 12 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 10 11 1 0 M END > (9461) S457108 > (9461) C11H22ClN > (9461) 203.755126953125 > (9461) > (9461) 119 > (9461) E > (9461) 4 > (9461) MyriaScreenII > (9461) http://myriascreen.com/ > (9461) C1C2C(C(CC1C2(C)C)CN)C.Cl > (9461) (2,6,6-trimethylbicyclo[3.1.1]hept-3-yl)methylamine, chloride > (9461) 1 > (9461) 4 > (9461) 1 > (9461) -4.145339012146 > (9461) 4.35610866546631 > (9461) 0 > (9461) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -4.1900 0.2700 0.0000 N 0 0 0 0 0 0 -3.6700 1.1800 0.0000 C 0 0 0 0 0 0 -2.6200 1.1800 0.0000 C 0 0 0 0 0 0 -2.1000 0.2700 0.0000 C 0 0 0 0 0 0 -2.6200 -0.6400 0.0000 C 0 0 0 0 0 0 -3.6700 -0.6400 0.0000 C 0 0 0 0 0 0 -1.3500 0.2700 0.0000 C 0 0 0 0 0 0 -0.5600 -0.4100 0.0000 C 0 0 0 0 0 0 0.1700 0.2700 0.0000 C 0 0 0 0 0 0 0.6900 1.1800 0.0000 C 0 0 0 0 0 0 1.7400 1.1800 0.0000 C 0 0 0 0 0 0 2.2600 0.2700 0.0000 N 0 0 0 0 0 0 1.7400 -0.6400 0.0000 C 0 0 0 0 0 0 0.6900 -0.6400 0.0000 C 0 0 0 0 0 0 -0.5800 -1.1800 0.0000 O 0 0 0 0 0 0 -1.3500 1.1500 0.0000 O 0 0 0 0 0 0 4.1900 0.4700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 16 1 0 8 9 1 0 8 15 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 M END > (9462) S458503 > (9462) C12H14N2O3 > (9462) 234.254837036133 > (9462) > (9462) 119 > (9462) F > (9462) 4 > (9462) MyriaScreenII > (9462) http://myriascreen.com/ > (9462) n1ccc(cc1)C(C(c1ccncc1)O)O.O > (9462) 1,2-di(4-pyridyl)ethane-1,2-diol, hydrate > (9462) 5 > (9462) 4 > (9462) 3 > (9462) -2.16617178916931 > (9462) -2.220219373703 > (9462) 3 > (9462) 4 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.3500 -0.5300 0.0000 O 0 0 0 0 0 0 -0.6300 0.0300 0.0000 C 0 0 0 0 0 0 -0.6300 0.9200 0.0000 C 0 0 0 0 0 0 1.2600 0.9200 0.0000 N 0 0 0 0 0 0 1.2600 -0.0100 0.0000 C 0 0 0 0 0 0 1.8800 -0.3700 0.0000 C 0 0 0 0 0 0 2.7500 0.1200 0.0000 C 0 0 0 0 0 0 -1.2000 1.6900 0.0000 C 0 0 0 0 0 0 -2.1700 1.4300 0.0000 O 0 0 0 0 0 0 -1.0200 -0.1900 0.0000 C 0 0 0 0 0 0 -1.0400 -1.1900 0.0000 C 0 0 0 0 0 0 -1.9100 -1.6800 0.0000 C 0 0 0 0 0 0 -2.7600 -1.1700 0.0000 C 0 0 0 0 0 0 -2.7500 -0.1700 0.0000 C 0 0 0 0 0 0 -1.8700 0.3200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (9463) S460699 > (9463) C12H15NO2 > (9463) 205.256637573242 > (9463) > (9463) 119 > (9463) G > (9463) 4 > (9463) MyriaScreenII > (9463) http://myriascreen.com/ > (9463) O1C(C(N=C1CC)CO)c1ccccc1 > (9463) (2-ethyl-5-phenyl-1,3-oxazolin-4-yl)methan-1-ol > (9463) 3 > (9463) 4 > (9463) 3 > (9463) -3.59758162498474 > (9463) 2.45610046386719 > (9463) 2 > (9463) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -0.4400 0.5000 0.0000 C 0 0 0 0 0 0 -0.4400 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 N 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 2.1600 1.0000 0.0000 C 0 0 0 0 0 0 2.1600 -1.0000 0.0000 O 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 N 0 0 0 0 0 0 -1.3000 2.0000 0.0000 O 0 0 0 0 0 0 -2.1600 0.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 1 0 5 8 1 0 6 7 2 0 11 12 2 0 11 13 1 0 M CHG 2 11 1 13 -1 M END > (9464) S460788 > (9464) C6H7N3O4 > (9464) 185.139404296875 > (9464) > (9464) 119 > (9464) H > (9464) 4 > (9464) MyriaScreenII > (9464) http://myriascreen.com/ > (9464) c1(cn(c(n(c1=O)C)=O)C)[N+](=O)[O-] > (9464) 1,3-dimethyl-5-nitro-1,3-dihydropyrimidine-2,4-dione > (9464) 7 > (9464) 4 > (9464) 0 > (9464) -2.42512893676758 > (9464) -0.893948137760162 > (9464) 4 > (9464) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 -0.1500 1.8500 0.0000 C 0 0 0 0 0 0 -0.1500 2.7400 0.0000 O 0 0 0 0 0 0 -0.1500 1.2500 0.0000 C 0 0 0 0 0 0 -1.0700 0.7200 0.0000 C 0 0 0 0 0 0 -1.0700 -0.3500 0.0000 C 0 0 0 0 0 0 -0.1500 -0.8700 0.0000 C 0 0 0 0 0 0 -0.1500 -1.8200 0.0000 C 0 0 0 0 0 0 -0.1500 -2.7400 0.0000 O 0 0 0 0 0 0 1.0800 -1.8200 0.0000 O 0 0 0 0 0 0 1.6200 -2.7400 0.0000 C 0 0 0 0 0 0 2.6800 -2.7400 0.0000 C 0 0 0 0 0 0 0.7700 -0.3500 0.0000 C 0 0 0 0 0 0 0.7700 0.7100 0.0000 C 0 0 0 0 0 0 1.4300 -0.7400 0.0000 O 0 0 0 0 0 0 2.3500 -0.2100 0.0000 C 0 0 0 0 0 0 -1.7600 -0.7500 0.0000 O 0 0 0 0 0 0 -2.6800 -0.2200 0.0000 C 0 0 0 0 0 0 1.0800 1.8500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 18 1 0 3 4 2 0 3 13 1 0 4 5 1 0 5 6 2 0 5 16 1 0 6 7 1 0 6 12 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 12 13 2 0 12 14 1 0 14 15 1 0 16 17 1 0 M END > (9465) S461180 > (9465) C12H14O6 > (9465) 254.239562988281 > (9465) > (9465) 119 > (9465) A > (9465) 5 > (9465) MyriaScreenII > (9465) http://myriascreen.com/ > (9465) C(=O)(c1cc(c(C(=O)OCC)c(c1)OC)OC)O > (9465) 4-(ethoxycarbonyl)-3,5-dimethoxybenzoic acid > (9465) 6 > (9465) 4 > (9465) 5 > (9465) -3.60502815246582 > (9465) 2.42894721031189 > (9465) 6 > (9465) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -0.9800 1.0500 0.0000 N 0 0 0 0 0 0 -0.9800 0.0200 0.0000 C 0 0 0 0 0 0 -0.0900 -0.5100 0.0000 N 0 0 0 0 0 0 0.8100 0.0200 0.0000 C 0 0 0 0 0 0 0.8100 1.0400 0.0000 N 0 0 0 0 0 0 -0.0900 1.5600 0.0000 C 0 0 0 0 0 0 1.6400 1.5200 0.0000 C 0 0 0 0 0 0 1.6400 2.5500 0.0000 C 0 0 0 0 0 0 2.5300 3.0700 0.0000 C 0 0 0 0 0 0 3.4300 2.5500 0.0000 C 0 0 0 0 0 0 3.4300 1.5100 0.0000 C 0 0 0 0 0 0 2.5300 1.0000 0.0000 C 0 0 0 0 0 0 -0.0900 -1.0100 0.0000 C 0 0 0 0 0 0 0.8000 -1.5200 0.0000 C 0 0 0 0 0 0 0.8000 -2.5600 0.0000 C 0 0 0 0 0 0 -0.0900 -3.0700 0.0000 C 0 0 0 0 0 0 -0.9800 -2.5600 0.0000 C 0 0 0 0 0 0 -0.9800 -1.5200 0.0000 C 0 0 0 0 0 0 -1.6400 1.4200 0.0000 C 0 0 0 0 0 0 -1.6400 2.4500 0.0000 C 0 0 0 0 0 0 -2.5400 2.9700 0.0000 C 0 0 0 0 0 0 -3.4300 2.4600 0.0000 C 0 0 0 0 0 0 -3.4300 1.4200 0.0000 C 0 0 0 0 0 0 -2.5300 0.9100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 1 0 2 3 1 0 3 4 1 0 3 13 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (9466) S463108 > (9466) C21H39N3 > (9466) 333.560882568359 > (9466) > (9466) 119 > (9466) B > (9466) 5 > (9466) MyriaScreenII > (9466) http://myriascreen.com/ > (9466) N1(CN(CN(C1)C1CCCCC1)C1CCCCC1)C1CCCCC1 > (9466) 1,3,5-tricyclohexyl-1,3,5-triazaperhydroine > (9466) 3 > (9466) 3 > (9466) 0 > (9466) -5.68853330612183 > (9466) 6.43065786361694 > (9466) 0 > (9466) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.1800 1.1500 0.0000 O 0 0 0 0 0 0 0.1800 0.6600 0.0000 C 0 0 0 0 0 0 -0.6700 0.1700 0.0000 C 0 0 0 0 0 0 -0.6700 -0.8000 0.0000 C 0 0 0 0 0 0 0.1800 -1.2800 0.0000 C 0 0 0 0 0 0 1.0200 -0.8100 0.0000 C 0 0 0 0 0 0 1.8100 -1.2700 0.0000 O 0 0 0 0 0 0 1.0200 0.1700 0.0000 N 0 0 0 0 0 0 0.1100 -0.2800 0.0000 C 0 0 0 0 0 0 0.1800 -1.8400 0.0000 C 0 0 0 0 0 0 1.0200 -2.3300 0.0000 N 0 0 0 0 0 0 -1.7200 0.0200 0.0000 C 0 0 0 0 0 0 -1.3500 -1.9800 0.0000 C 0 0 0 0 0 0 -1.3400 0.5600 0.0000 C 0 0 0 0 0 0 -1.8100 2.3300 0.0000 N 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 8 1 0 3 4 1 0 3 9 1 0 3 14 1 0 4 5 1 0 4 12 1 0 4 13 1 0 5 6 1 0 5 9 1 0 5 10 1 0 6 7 2 0 6 8 1 0 10 11 3 0 14 15 3 0 M END > (9467) S46338 > (9467) C10H9N3O2 > (9467) 203.200485229492 > (9467) > (9467) 119 > (9467) C > (9467) 5 > (9467) MyriaScreenII > (9467) http://myriascreen.com/ > (9467) O=C1C2(C(C(C(=O)N1)(C2)C#N)(C)C)C#N > (9467) 6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.1]heptane-1,5-dicarbonitrile > (9467) 5 > (9467) 4 > (9467) 0 > (9467) -2.48894548416138 > (9467) -0.784993171691895 > (9467) 2 > (9467) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 32 0 0 1 0 0 0 0 0999 V2000 -4.5300 -2.0100 0.0000 O 0 0 0 0 0 0 -3.8400 -1.6200 0.0000 C 0 0 0 0 0 0 -3.0200 -2.0900 0.0000 C 0 0 0 0 0 0 -2.2000 -1.6200 0.0000 C 0 0 0 0 0 0 -2.2000 -0.6700 0.0000 C 0 0 0 0 0 0 -1.3800 -0.1900 0.0000 C 0 0 2 0 0 0 -1.3800 -1.0700 0.0000 H 0 0 0 0 0 0 -0.5500 -0.6700 0.0000 C 0 0 1 0 0 0 -0.5500 0.2200 0.0000 H 0 0 0 0 0 0 -0.5600 -1.6200 0.0000 C 0 0 0 0 0 0 -1.3800 -2.0900 0.0000 C 0 0 0 0 0 0 0.2600 -0.1900 0.0000 C 0 0 1 0 0 0 0.2600 -1.0800 0.0000 H 0 0 0 0 0 0 0.2600 0.7500 0.0000 C 0 0 0 0 0 0 -0.5500 1.2300 0.0000 C 0 0 0 0 0 0 -1.3800 0.7500 0.0000 C 0 0 0 0 0 0 2.1900 0.7500 0.0000 C 0 0 0 0 0 0 2.9500 0.1700 0.0000 O 0 0 0 0 0 0 4.0200 1.5800 0.0000 C 0 0 0 0 0 0 4.6700 1.7900 0.0000 O 0 0 0 0 0 0 3.2500 2.1700 0.0000 C 0 0 0 0 0 0 2.3200 1.7800 0.0000 C 0 0 0 0 0 0 2.1900 -0.2100 0.0000 C 0 0 0 0 0 0 1.2400 -0.7600 0.0000 C 0 0 0 0 0 0 0.2600 1.7100 0.0000 C 0 0 0 0 0 0 -3.0200 -0.1900 0.0000 C 0 0 0 0 0 0 -3.8400 -0.6700 0.0000 C 0 0 0 0 0 0 -2.2000 0.2200 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 27 1 0 3 4 2 0 4 5 1 0 4 11 1 0 6 5 1 0 5 26 1 0 5 28 1 0 6 7 1 6 6 8 1 0 6 16 1 0 8 9 1 1 8 10 1 0 8 12 1 0 10 11 1 0 12 13 1 6 12 14 1 0 12 24 1 0 14 15 1 0 14 17 1 0 14 25 1 0 15 16 1 0 17 18 1 0 17 22 1 0 17 23 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 23 24 1 0 26 27 1 0 M END > (9468) S463655 > (9468) C22H30O3 > (9468) 342.478393554688 > (9468) > (9468) 119 > (9468) D > (9468) 5 > (9468) MyriaScreenII > (9468) http://myriascreen.com/ > (9468) O=C1C=C2C([C@@H]3[C@@H](CC2)[C@H]2C(CC3)([C@]3(OC(=O)CC3)CC2)C)(CC1)C > (9468) (6S,16S,20S,7R,15R,19R)-7,20-dimethylspiro[3,4,5-trihydrofuran-5,14'-tetracycl o[8.7.0.0<2,7>.0<11,15>]heptadecane]-11-ene-2,10-dione > (9468) 3 > (9468) 3 > (9468) 0 > (9468) -5.55320072174072 > (9468) 6.38457155227661 > (9468) 3 > (9468) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.0900 -1.6900 0.0000 O 0 0 0 0 0 0 0.4400 -1.3900 0.0000 C 0 0 0 0 0 0 1.3300 -1.9100 0.0000 N 0 0 0 0 0 0 2.2200 -1.3900 0.0000 C 0 0 0 0 0 0 2.2200 -0.3700 0.0000 N 0 0 0 0 0 0 1.3300 0.1500 0.0000 C 0 0 0 0 0 0 1.3300 0.5100 0.0000 O 0 0 0 0 0 0 0.4400 -0.3700 0.0000 C 0 0 0 0 0 0 0.1600 0.1200 0.0000 C 0 0 0 0 0 0 0.6500 1.0200 0.0000 C 0 0 0 0 0 0 0.1100 1.9000 0.0000 C 0 0 0 0 0 0 -0.9100 1.8800 0.0000 C 0 0 0 0 0 0 -1.4000 0.9900 0.0000 C 0 0 0 0 0 0 -0.8800 0.1000 0.0000 C 0 0 0 0 0 0 -0.4400 -0.8800 0.0000 C 0 0 0 0 0 0 -0.4500 -1.9000 0.0000 C 0 0 0 0 0 0 0.4300 -2.4200 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 8 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 15 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 1 0 M END > (9469) S463841 > (9469) C13H16N2O2 > (9469) 232.282318115234 > (9469) > (9469) 119 > (9469) E > (9469) 5 > (9469) MyriaScreenII > (9469) http://myriascreen.com/ > (9469) O=C1NCNC(=O)C1(c1ccccc1)CCC > (9469) 5-phenyl-5-propyl-1,2,3,5-tetrahydropyrimidine-4,6-dione > (9469) 4 > (9469) 4 > (9469) 2 > (9469) -3.94529223442078 > (9469) 3.47994065284729 > (9469) 2 > (9469) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -1.2700 -0.7500 0.0000 O 0 0 0 0 0 0 -1.2700 -0.1800 0.0000 C 0 0 0 0 0 0 -2.1900 0.1500 0.0000 C 0 0 0 0 0 0 -2.1900 1.1600 0.0000 C 0 0 0 0 0 0 -3.0600 1.6600 0.0000 C 0 0 0 0 0 0 -3.9300 1.1600 0.0000 C 0 0 0 0 0 0 -3.9300 0.1500 0.0000 C 0 0 0 0 0 0 -3.0600 -0.3500 0.0000 C 0 0 0 0 0 0 -0.3900 1.1600 0.0000 C 0 0 0 0 0 0 0.3100 1.5600 0.0000 O 0 0 0 0 0 0 -0.3900 0.3300 0.0000 C 0 0 0 0 0 0 0.4500 -0.1500 0.0000 C 0 0 0 0 0 0 1.3200 0.3500 0.0000 N 0 0 0 0 0 0 2.1900 -0.1500 0.0000 C 0 0 0 0 0 0 2.1900 -1.1600 0.0000 C 0 0 0 0 0 0 1.3200 -1.6600 0.0000 C 0 0 0 0 0 0 0.4500 -1.1600 0.0000 C 0 0 0 0 0 0 -0.3600 -1.6300 0.0000 O 0 0 0 0 0 0 3.0600 -1.6600 0.0000 C 0 0 0 0 0 0 3.9300 -1.1600 0.0000 C 0 0 0 0 0 0 3.9300 -0.1500 0.0000 C 0 0 0 0 0 0 3.0600 0.3500 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 11 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 22 1 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (9470) S480037 > (9470) C18H11NO3 > (9470) 289.290283203125 > (9470) > (9470) 119 > (9470) F > (9470) 5 > (9470) MyriaScreenII > (9470) http://myriascreen.com/ > (9470) O=C1c2c(cccc2)C(=O)C1c1nc2c(cc1O)cccc2 > (9470) 2-(3-hydroxy-2-quinolyl)-2-hydrocyclopenta[1,2-a]benzene-1,3-dione > (9470) 4 > (9470) 4 > (9470) 2 > (9470) -3.91903305053711 > (9470) 2.26582884788513 > (9470) 3 > (9470) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 1 0 0 0 0 0999 V2000 -1.0300 0.9200 0.0000 O 0 0 0 0 0 0 -1.0300 -0.6800 0.0000 C 0 0 0 0 0 0 -2.0300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7700 -0.2300 0.0000 C 0 0 0 0 0 0 -0.8600 0.0900 0.0000 C 0 0 0 0 0 0 0.1400 -0.1700 0.0000 C 0 0 2 0 0 0 0.1400 1.0300 0.0000 C 0 0 0 0 0 0 0.1400 1.8300 0.0000 O 0 0 0 0 0 0 1.0600 1.5600 0.0000 O 0 0 0 0 0 0 1.9100 1.0700 0.0000 C 0 0 0 0 0 0 -0.0900 -0.9400 0.0000 C 0 0 2 0 0 0 -0.0900 -1.7400 0.0000 C 0 0 0 0 0 0 -0.0900 -2.5400 0.0000 O 0 0 0 0 0 0 -1.0300 -1.7400 0.0000 O 0 0 0 0 0 0 -1.7200 -2.4400 0.0000 C 0 0 0 0 0 0 0.8900 -0.6300 0.0000 C 0 0 0 0 0 0 0.8900 1.0100 0.0000 O 0 0 0 0 0 0 1.1200 0.1700 0.0000 C 0 0 0 0 0 0 2.0300 -0.1100 0.0000 C 0 0 0 0 0 0 1.8600 -0.8800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 11 2 1 0 3 4 2 0 4 5 1 0 6 5 1 0 6 7 1 6 6 11 1 0 6 18 1 0 7 8 2 0 7 9 1 0 9 10 1 0 11 12 1 6 11 16 1 0 12 13 2 0 12 14 1 0 14 15 1 0 16 17 1 0 16 20 1 0 17 18 1 0 18 19 1 0 19 20 2 0 M END > (9471) S485926 > (9471) C14H14O6 > (9471) 278.261566162109 > (9471) > (9471) 119 > (9471) G > (9471) 5 > (9471) MyriaScreenII > (9471) http://myriascreen.com/ > (9471) O1C2C=CC1[C]1(C(=O)OC)[C@@]2(C(=O)OC)C2OC1C=C2 > (9471) methyl 7-(methoxycarbonyl)-11,12-dioxatetracyclo[6.2.1.1<3,6>.0<2,7>]dodeca-4, 9-diene-2-carboxylate > (9471) 6 > (9471) 4 > (9471) 2 > (9471) -3.16853904724121 > (9471) 6.82114809751511E-02 > (9471) 6 > (9471) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 7.5600 1.6300 0.0000 O 0 0 0 0 0 0 6.7100 1.4700 0.0000 C 0 0 0 0 0 0 6.0900 2.1900 0.0000 C 0 0 0 0 0 0 5.1600 2.0100 0.0000 C 0 0 0 0 0 0 4.8500 1.1200 0.0000 C 0 0 0 0 0 0 3.9200 0.9400 0.0000 C 0 0 0 0 0 0 3.3000 1.6600 0.0000 C 0 0 0 0 0 0 3.6100 2.5600 0.0000 C 0 0 0 0 0 0 4.5400 2.7300 0.0000 C 0 0 0 0 0 0 2.3700 1.4800 0.0000 C 0 0 0 0 0 0 2.0500 0.5900 0.0000 C 0 0 0 0 0 0 2.6700 -0.1300 0.0000 C 0 0 0 0 0 0 3.6000 0.0500 0.0000 C 0 0 0 0 0 0 0.9100 0.3700 0.0000 C 0 0 0 0 0 0 0.2100 0.6200 0.0000 C 0 0 0 0 0 0 -0.0900 0.7200 0.0000 O 0 0 0 0 0 0 -0.1400 -0.3700 0.0000 C 0 0 0 0 0 0 -1.0200 -0.7000 0.0000 O 0 0 0 0 0 0 -1.8800 -0.0100 0.0000 C 0 0 0 0 0 0 -2.4300 -0.6700 0.0000 O 0 0 0 0 0 0 -2.2100 0.8800 0.0000 C 0 0 0 0 0 0 0.1500 1.2500 0.0000 C 0 0 0 0 0 0 0.4700 2.1500 0.0000 C 0 0 0 0 0 0 0.4900 -0.8200 0.0000 O 0 0 0 0 0 0 1.7400 -0.3000 0.0000 C 0 0 0 0 0 0 5.4700 0.4000 0.0000 C 0 0 0 0 0 0 6.4000 0.5800 0.0000 C 0 0 0 0 0 0 4.5400 0.2300 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 27 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 26 1 0 5 28 1 0 6 7 1 0 6 13 1 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 10 23 1 0 11 12 1 0 11 14 1 0 11 25 1 0 12 13 1 0 14 15 1 0 14 22 1 0 14 24 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 22 23 1 0 26 27 1 0 M END > (9472) S486248 > (9472) C23H32O5 > (9472) 388.504089355469 > (9472) > (9472) 119 > (9472) H > (9472) 5 > (9472) MyriaScreenII > (9472) http://myriascreen.com/ > (9472) O=C1C=C2C(C3C(CC2)C2C(CC3)(C(C(=O)COC(=O)C)(CC2)O)C)(CC1)C > (9472) 2-((15S,2R,14R)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0<2,7>.0<11,15> ]heptadec-6-en-14-yl)-2-oxoethyl acetate > (9472) 5 > (9472) 4 > (9472) 4 > (9472) -4.95183515548706 > (9472) 4.00198316574097 > (9472) 5 > (9472) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 28 0 0 0 0 0 0 0 0999 V2000 2.3800 1.5500 0.0000 O 0 0 0 0 0 0 2.4100 0.6700 0.0000 C 0 0 0 0 0 0 3.2700 0.2200 0.0000 O 0 0 0 0 0 0 4.1700 0.7800 0.0000 C 0 0 0 0 0 0 3.3200 2.1400 0.0000 C 0 0 0 0 0 0 0.5800 0.6700 0.0000 C 0 0 0 0 0 0 0.5800 -0.2500 0.0000 C 0 0 0 0 0 0 -0.2200 -0.7200 0.0000 C 0 0 0 0 0 0 -1.0200 -0.2500 0.0000 C 0 0 0 0 0 0 -1.8200 -0.7200 0.0000 C 0 0 0 0 0 0 -1.8200 -1.6400 0.0000 C 0 0 0 0 0 0 -1.0200 -2.1100 0.0000 C 0 0 0 0 0 0 -0.2200 -1.6400 0.0000 C 0 0 0 0 0 0 -2.6300 -2.1100 0.0000 C 0 0 0 0 0 0 -3.4300 -1.6400 0.0000 C 0 0 0 0 0 0 -3.4300 -0.7200 0.0000 C 0 0 0 0 0 0 -2.6300 -0.2500 0.0000 C 0 0 0 0 0 0 -4.1800 -1.2100 0.0000 O 0 0 0 0 0 0 -1.8200 0.2100 0.0000 C 0 0 0 0 0 0 -1.0200 0.6700 0.0000 C 0 0 0 0 0 0 -0.2200 1.1400 0.0000 C 0 0 0 0 0 0 1.5100 -0.7900 0.0000 C 0 0 0 0 0 0 2.4100 -0.2700 0.0000 C 0 0 0 0 0 0 0.5800 1.5500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 6 1 0 2 23 1 0 3 4 1 0 4 5 1 0 6 7 1 0 6 21 1 0 6 24 1 0 7 8 1 0 7 22 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 20 1 0 10 11 1 0 10 17 1 0 10 19 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 15 16 1 0 15 18 1 0 16 17 1 0 20 21 1 0 22 23 1 0 M END > (9473) S486310 > (9473) C21H32O3 > (9473) 332.483276367188 > (9473) > (9473) 119 > (9473) A > (9473) 6 > (9473) MyriaScreenII > (9473) http://myriascreen.com/ > (9473) O1C2(OCC1)C1(C(C3C(C4(C(=CC3)CC(CC4)O)C)CC1)CC2)C > (9473) (20S,7R)-7,20-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.0<2,7>.0<11,1 5>]heptadecane]-12-en-10-ol > (9473) 3 > (9473) 4 > (9473) 1 > (9473) -5.28649616241455 > (9473) 5.75837659835815 > (9473) 3 > (9473) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 1 0 0 0 0 0999 V2000 1.5800 15.6300 0.0000 Br 0 0 0 0 0 0 0.6600 15.3900 0.0000 C 0 0 1 0 0 0 0.0600 15.1400 0.0000 H 0 0 0 0 0 0 -0.1800 15.8800 0.0000 C 0 0 0 0 0 0 -0.1800 16.5200 0.0000 O 0 0 0 0 0 0 -1.0200 15.3900 0.0000 C 0 0 0 0 0 0 -1.0300 14.4300 0.0000 C 0 0 1 0 0 0 -1.8900 14.9300 0.0000 H 0 0 0 0 0 0 -0.1900 13.9400 0.0000 C 0 0 0 0 0 0 -0.1900 12.9700 0.0000 C 0 0 0 0 0 0 -1.0300 12.4900 0.0000 C 0 0 0 0 0 0 -1.8700 12.9800 0.0000 C 0 0 0 0 0 0 -1.8700 13.9400 0.0000 C 0 0 0 0 0 0 -1.0400 11.5200 0.0000 C 0 0 0 0 0 0 -0.2000 11.0300 0.0000 C 0 0 0 0 0 0 0.6400 11.5100 0.0000 C 0 0 0 0 0 0 0.6500 12.4800 0.0000 C 0 0 0 0 0 0 -0.2000 9.9000 0.0000 C 0 0 0 0 0 0 -1.2500 9.3000 0.0000 C 0 0 0 0 0 0 -2.0600 9.7700 0.0000 C 0 0 0 0 0 0 0.5800 9.4400 0.0000 C 0 0 0 0 0 0 0.5800 8.4700 0.0000 C 0 0 0 0 0 0 -0.0500 7.7300 0.0000 C 0 0 0 0 0 0 -0.0500 6.7600 0.0000 C 0 0 0 0 0 0 -0.6700 6.0200 0.0000 C 0 0 0 0 0 0 0.2800 5.8500 0.0000 C 0 0 0 0 0 0 -1.0000 6.9200 0.0000 C 0 0 0 0 0 0 1.5100 9.6900 0.0000 C 0 0 0 0 0 0 0.6300 10.5500 0.0000 C 0 0 0 0 0 0 0.6500 14.4200 0.0000 C 0 0 0 0 0 0 0.6400 13.4600 0.0000 C 0 0 0 0 0 0 2 1 1 0 2 3 1 1 2 4 1 0 2 30 1 0 4 5 2 0 4 6 1 0 7 6 1 0 7 8 1 6 7 9 1 0 7 13 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 11 1 0 10 17 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 18 1 0 15 29 1 0 16 17 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 22 1 0 21 28 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 M END > (9474) S486361 > (9474) C27H45BrO > (9474) 465.557708740234 > (9474) > (9474) 119 > (9474) B > (9474) 6 > (9474) MyriaScreenII > (9474) http://myriascreen.com/ > (9474) Br[C@H]1C(=O)C[C@H]2C(C3C(CC2)C2C(CC3)(C(CC2)C(CCCC(C)C)C)C)(C1)C > (9474) 14-((1R)-1,5-dimethylhexyl)(2S,7S,4R,15R)-4-bromo-2,15-dimethyltetracyclo[8.7. 0.0<2,7>.0<11,15>]heptadecan-5-one > (9474) 1 > (9474) 3 > (9474) 5 > (9474) -7.62946510314941 > (9474) 11.610089302063 > (9474) 1 > (9474) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 1 0 0 0 0 0999 V2000 -2.8900 -3.4100 0.0000 C 0 0 0 0 0 0 -3.6100 -3.8200 0.0000 O 0 0 0 0 0 0 -2.8900 -2.4600 0.0000 O 0 0 0 0 0 0 -2.1700 -2.0500 0.0000 C 0 0 0 0 0 0 -1.3800 -2.5000 0.0000 C 0 0 0 0 0 0 -0.5900 -2.0500 0.0000 C 0 0 1 0 0 0 0.0200 -3.1100 0.0000 O 0 0 0 0 0 0 1.6000 -2.2000 0.0000 O 0 0 0 0 0 0 0.9900 -1.1300 0.0000 C 0 0 2 0 0 0 0.2000 -0.6800 0.0000 C 0 0 0 0 0 0 -0.5900 -1.1300 0.0000 C 0 0 0 0 0 0 -1.3800 -0.6800 0.0000 C 0 0 0 0 0 0 -2.1700 -1.1300 0.0000 C 0 0 0 0 0 0 -0.5900 -0.2300 0.0000 C 0 0 0 0 0 0 0.2000 0.2300 0.0000 C 0 0 0 0 0 0 0.9900 0.6900 0.0000 C 0 0 0 0 0 0 1.7800 0.2300 0.0000 C 0 0 0 0 0 0 1.7800 -0.6800 0.0000 C 0 0 0 0 0 0 3.6900 -0.6800 0.0000 C 0 0 0 0 0 0 3.6900 0.2000 0.0000 C 0 0 0 0 0 0 2.7000 0.7700 0.0000 C 0 0 0 0 0 0 2.7000 1.7200 0.0000 C 0 0 0 0 0 0 2.0100 2.4100 0.0000 C 0 0 0 0 0 0 2.2500 3.2800 0.0000 O 0 0 0 0 0 0 3.4900 2.1700 0.0000 C 0 0 0 0 0 0 1.7800 1.1400 0.0000 C 0 0 0 0 0 0 0.9900 -2.0500 0.0000 C 0 0 0 0 0 0 0.2000 -2.5000 0.0000 C 0 0 0 0 0 0 -2.1100 -3.8600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 29 1 0 3 4 1 0 4 5 1 0 4 13 1 0 6 5 1 0 6 7 1 6 6 11 1 0 6 28 1 0 7 8 1 0 9 8 1 6 9 10 1 0 9 18 1 0 9 27 1 0 10 11 1 0 10 15 2 0 11 12 1 0 11 14 1 0 12 13 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 21 1 0 17 26 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 25 1 0 23 24 2 0 27 28 1 0 M END > (9475) S486418 > (9475) C24H34O5 > (9475) 402.530944824219 > (9475) > (9475) 119 > (9475) C > (9475) 6 > (9475) MyriaScreenII > (9475) http://myriascreen.com/ > (9475) C(OC1C[C]23OO[C@@]4(C(C2(CC1)C)=CCC1(C4CCC1C(C=O)C)C)CC3)(=O)C > (9475) 11-((1S)-1-methyl-2-oxoethyl)(15S,1R,6R,10R)-6,10-dimethyl-16,17-dioxapentacyc lo[13.2.2.0<1,6>.0<7,15>.0<10,14>]nonadec-7-en-3-yl acetate > (9475) 5 > (9475) 3 > (9475) 4 > (9475) -5.91658210754395 > (9475) 6.78589534759521 > (9475) 5 > (9475) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.5100 -2.3600 0.0000 O 0 0 0 0 0 0 -2.9300 -1.9800 0.0000 C 0 0 0 0 0 0 -2.0800 -2.4700 0.0000 C 0 0 0 0 0 0 -1.2300 -1.9800 0.0000 C 0 0 0 0 0 0 -1.2300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.3800 -0.5000 0.0000 C 0 0 0 0 0 0 0.4700 -1.0000 0.0000 C 0 0 0 0 0 0 0.4700 -1.9800 0.0000 C 0 0 0 0 0 0 -0.3800 -2.4700 0.0000 C 0 0 0 0 0 0 1.3200 -0.5000 0.0000 C 0 0 0 0 0 0 1.3200 0.4800 0.0000 C 0 0 0 0 0 0 0.4700 0.9700 0.0000 C 0 0 0 0 0 0 -0.3800 0.4800 0.0000 C 0 0 0 0 0 0 -0.7700 0.7200 0.0000 O 0 0 0 0 0 0 2.3700 1.0800 0.0000 C 0 0 0 0 0 0 2.3700 1.6900 0.0000 C 0 0 0 0 0 0 2.3700 2.5800 0.0000 O 0 0 0 0 0 0 3.4700 1.6900 0.0000 C 0 0 0 0 0 0 3.5100 0.4200 0.0000 C 0 0 0 0 0 0 3.5100 -0.5000 0.0000 C 0 0 0 0 0 0 1.3200 1.4600 0.0000 C 0 0 0 0 0 0 -2.0800 -0.5000 0.0000 C 0 0 0 0 0 0 -2.9300 -1.0000 0.0000 C 0 0 0 0 0 0 -1.2300 -0.0200 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 22 1 0 5 24 1 0 6 7 1 0 6 13 1 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 10 20 1 0 11 12 1 0 11 15 1 0 11 21 1 0 12 13 1 0 13 14 2 0 15 16 1 0 15 19 1 0 16 17 2 0 16 18 1 0 19 20 1 0 22 23 1 0 M END > (9476) S486434 > (9476) C21H30O3 > (9476) 330.467407226563 > (9476) > (9476) 119 > (9476) D > (9476) 6 > (9476) MyriaScreenII > (9476) http://myriascreen.com/ > (9476) O=C1CC2C(C3C(CC2)C2C(CC3=O)(C(C(=O)C)CC2)C)(CC1)C > (9476) (2S,15S)-14-acetyl-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0<2,7>.0<11,15>]he ptadecane > (9476) 3 > (9476) 4 > (9476) 1 > (9476) -4.85359334945679 > (9476) 4.14873552322388 > (9476) 3 > (9476) 0 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 1 0 0 0 0 0999 V2000 14.9800 1.0700 0.0000 C 0 0 0 0 0 0 15.6900 0.6600 0.0000 O 0 0 0 0 0 0 14.0400 0.5300 0.0000 O 0 0 0 0 0 0 13.3200 0.9500 0.0000 C 0 0 0 0 0 0 13.3200 1.8700 0.0000 C 0 0 0 0 0 0 12.5300 2.3200 0.0000 C 0 0 1 0 0 0 13.1400 3.3900 0.0000 O 0 0 0 0 0 0 11.5600 4.3000 0.0000 O 0 0 0 0 0 0 10.9400 3.2400 0.0000 C 0 0 2 0 0 0 10.9400 2.3200 0.0000 C 0 0 0 0 0 0 11.7300 1.8700 0.0000 C 0 0 0 0 0 0 11.7300 0.9500 0.0000 C 0 0 0 0 0 0 12.5300 0.4900 0.0000 C 0 0 0 0 0 0 10.9500 1.4100 0.0000 C 0 0 0 0 0 0 10.1500 1.8700 0.0000 C 0 0 0 0 0 0 9.3600 2.3200 0.0000 C 0 0 0 0 0 0 9.3600 3.2400 0.0000 C 0 0 0 0 0 0 10.1500 3.6900 0.0000 C 0 0 0 0 0 0 9.1900 5.3600 0.0000 C 0 0 0 0 0 0 8.4300 4.9200 0.0000 C 0 0 0 0 0 0 8.4300 3.7700 0.0000 C 0 0 0 0 0 0 7.7600 3.3900 0.0000 C 0 0 0 0 0 0 6.9800 3.8400 0.0000 C 0 0 0 0 0 0 5.9900 3.2700 0.0000 C 0 0 0 0 0 0 5.1000 3.7900 0.0000 C 0 0 0 0 0 0 4.1800 3.2600 0.0000 C 0 0 0 0 0 0 3.9400 2.3800 0.0000 C 0 0 0 0 0 0 3.3900 3.7100 0.0000 C 0 0 0 0 0 0 5.1000 4.7000 0.0000 C 0 0 0 0 0 0 7.5300 2.5100 0.0000 C 0 0 0 0 0 0 8.5700 2.7800 0.0000 C 0 0 0 0 0 0 11.7300 3.6900 0.0000 C 0 0 0 0 0 0 12.5300 3.2400 0.0000 C 0 0 0 0 0 0 14.9700 2.0400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 34 1 0 3 4 1 0 4 5 1 0 4 13 1 0 6 5 1 0 6 7 1 6 6 11 1 0 6 33 1 0 7 8 1 0 9 8 1 6 9 10 1 0 9 18 1 0 9 32 1 0 10 11 1 0 10 15 2 0 11 12 1 0 11 14 1 0 12 13 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 21 1 0 17 31 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 30 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 29 1 0 26 27 1 0 26 28 1 0 32 33 1 0 M END > (9477) S486477 > (9477) C30H46O4 > (9477) 470.692840576172 > (9477) > (9477) 119 > (9477) E > (9477) 6 > (9477) MyriaScreenII > (9477) http://myriascreen.com/ > (9477) C(OC1C[C]23OO[C@@]4(C(C2(CC1)C)=CCC1(C4CCC1C(\C=C\C(C(C)C)C)C)C)CC3)(=O)C > (9477) 11-((2E)(1R,4R)-1,4,5-trimethylhex-2-enyl)(15S,1R,6R,10R)-6,10-dimethyl-16,17- dioxapentacyclo[13.2.2.0<1,6>.0<7,15>.0<10,14>]nonadec-7-en-3-yl acetate > (9477) 4 > (9477) 3 > (9477) 6 > (9477) -7.58508634567261 > (9477) 10.8349437713623 > (9477) 4 > (9477) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 29 0 0 1 0 0 0 0 0999 V2000 -0.5600 -1.5400 0.0000 O 0 0 0 0 0 0 0.4300 -2.1100 0.0000 C 0 0 0 0 0 0 1.1700 -1.6900 0.0000 O 0 0 0 0 0 0 0.4300 -3.2900 0.0000 C 0 0 0 0 0 0 -0.5600 -1.0100 0.0000 C 0 0 0 0 0 0 -1.3800 -0.5400 0.0000 C 0 0 0 0 0 0 -1.3800 0.4100 0.0000 C 0 0 0 0 0 0 -0.5600 0.8800 0.0000 C 0 0 0 0 0 0 0.2600 0.4100 0.0000 C 0 0 0 0 0 0 0.2600 -0.5400 0.0000 C 0 0 0 0 0 0 1.0700 0.8800 0.0000 C 0 0 0 0 0 0 1.0700 1.8200 0.0000 C 0 0 0 0 0 0 0.2600 2.2900 0.0000 C 0 0 0 0 0 0 -0.5600 1.8200 0.0000 C 0 0 0 0 0 0 2.0000 2.3600 0.0000 C 0 0 0 0 0 0 2.0000 2.9700 0.0000 O 0 0 0 0 0 0 3.0100 1.7700 0.0000 C 0 0 0 0 0 0 3.0100 0.8800 0.0000 C 0 0 0 0 0 0 1.0700 2.7700 0.0000 C 0 0 0 0 0 0 -2.1900 0.8800 0.0000 C 0 0 0 0 0 0 -3.0100 0.4100 0.0000 C 0 0 0 0 0 0 -3.0100 -0.5400 0.0000 C 0 0 1 0 0 0 -3.6700 -1.2900 0.0000 H 0 0 0 0 0 0 -2.1900 -1.0100 0.0000 C 0 0 0 0 0 0 -1.3800 1.3500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 4 1 0 5 6 1 0 5 10 1 0 6 7 1 0 22 6 1 0 6 24 1 0 7 8 1 0 7 20 1 0 7 25 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 18 1 0 12 13 1 0 12 15 1 0 12 19 1 0 13 14 1 0 15 16 2 0 15 17 1 0 17 18 1 0 20 21 1 0 22 21 1 0 22 23 1 6 22 24 1 0 M END > (9478) S486647 > (9478) C21H30O3 > (9478) 330.467407226563 > (9478) > (9478) 119 > (9478) F > (9478) 6 > (9478) MyriaScreenII > (9478) http://myriascreen.com/ > (9478) O(C(=O)C)C1C23C(C4C(C1)C1C(CC4)(C(=O)CC1)C)(CC[C@H]3C2)C > (9478) (15S,2R,5R,7R)-2,15-dimethyl-14-oxopentacyclo[8.7.0.0<2,7>.0<5,7>.0<11,15>]hep tadec-8-yl acetate > (9478) 3 > (9478) 3 > (9478) 2 > (9478) -5.45990467071533 > (9478) 6.31837797164917 > (9478) 3 > (9478) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 1 0 0 0 0 0999 V2000 -0.7000 0.8700 0.0000 O 0 0 0 0 0 0 -0.2500 0.6100 0.0000 C 0 0 0 0 0 0 -0.2500 -0.3500 0.0000 C 0 0 0 0 0 0 -1.0900 -0.8400 0.0000 C 0 0 0 0 0 0 -1.0900 -1.8000 0.0000 C 0 0 1 0 0 0 -1.0900 -2.6900 0.0000 H 0 0 0 0 0 0 -0.2500 -2.2900 0.0000 C 0 0 0 0 0 0 0.5900 -1.8000 0.0000 C 0 0 0 0 0 0 0.5900 -0.8400 0.0000 C 0 0 0 0 0 0 1.4300 -0.3500 0.0000 C 0 0 0 0 0 0 1.4300 0.6100 0.0000 C 0 0 0 0 0 0 0.5900 1.1000 0.0000 C 0 0 0 0 0 0 2.4600 1.2100 0.0000 C 0 0 0 0 0 0 2.4600 1.8100 0.0000 C 0 0 0 0 0 0 2.4600 2.6900 0.0000 O 0 0 0 0 0 0 3.5400 1.8100 0.0000 C 0 0 0 0 0 0 3.4800 0.6200 0.0000 C 0 0 0 0 0 0 3.4800 -0.3500 0.0000 C 0 0 0 0 0 0 1.4300 1.5800 0.0000 C 0 0 0 0 0 0 -1.9200 -2.2900 0.0000 C 0 0 0 0 0 0 -2.7600 -1.8000 0.0000 C 0 0 0 0 0 0 -2.7600 -0.8400 0.0000 C 0 0 0 0 0 0 -1.9200 -0.3500 0.0000 C 0 0 0 0 0 0 -3.5400 -2.2500 0.0000 O 0 0 0 0 0 0 -1.0900 0.1300 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 12 1 0 3 4 1 0 3 9 1 0 5 4 1 0 4 23 1 0 4 25 1 0 5 6 1 6 5 7 1 0 5 20 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 18 1 0 11 12 1 0 11 13 1 0 11 19 1 0 13 14 1 0 13 17 1 0 14 15 2 0 14 16 1 0 17 18 1 0 20 21 1 0 21 22 1 0 21 24 1 0 22 23 1 0 M END > (9479) S486744 > (9479) C21H32O3 > (9479) 332.483276367188 > (9479) > (9479) 119 > (9479) G > (9479) 6 > (9479) MyriaScreenII > (9479) http://myriascreen.com/ > (9479) O=C1C2C3([C@H](CC(CC3)O)CCC2C2C(C1)(C(C(=O)C)CC2)C)C > (9479) (2S,7S,15S)-14-acetyl-5-hydroxy-2,15-dimethyl-17-oxotetracyclo[8.7.0.0<2,7>.0< 11,15>]heptadecane > (9479) 3 > (9479) 4 > (9479) 2 > (9479) -4.95345544815063 > (9479) 4.65574073791504 > (9479) 3 > (9479) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -3.7700 -2.3600 0.0000 O 0 0 0 0 0 0 -3.0900 -1.9700 0.0000 C 0 0 0 0 0 0 -2.2400 -2.4600 0.0000 C 0 0 0 0 0 0 -1.3900 -1.9700 0.0000 C 0 0 0 0 0 0 -1.3900 -0.9900 0.0000 C 0 0 0 0 0 0 -0.5500 -0.5000 0.0000 C 0 0 0 0 0 0 0.3000 -0.9900 0.0000 C 0 0 0 0 0 0 0.3000 -1.9700 0.0000 C 0 0 0 0 0 0 -0.5500 -2.4600 0.0000 C 0 0 0 0 0 0 1.1500 -0.5000 0.0000 C 0 0 0 0 0 0 1.1500 0.4800 0.0000 C 0 0 0 0 0 0 0.3000 0.9700 0.0000 C 0 0 0 0 0 0 -0.5500 0.4800 0.0000 C 0 0 0 0 0 0 2.1900 1.0800 0.0000 C 0 0 0 0 0 0 2.1900 1.6800 0.0000 C 0 0 0 0 0 0 2.1900 2.5700 0.0000 O 0 0 0 0 0 0 3.2800 1.6800 0.0000 C 0 0 0 0 0 0 3.7700 2.5300 0.0000 O 0 0 0 0 0 0 3.2200 0.4800 0.0000 C 0 0 0 0 0 0 3.2200 -0.5000 0.0000 C 0 0 0 0 0 0 1.1500 1.4500 0.0000 C 0 0 0 0 0 0 -2.2400 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0900 -0.9900 0.0000 C 0 0 0 0 0 0 -1.3900 -0.0100 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 23 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 22 1 0 5 24 1 0 6 7 1 0 6 13 1 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 10 20 1 0 11 12 1 0 11 14 1 0 11 21 1 0 12 13 1 0 14 15 1 0 14 19 1 0 15 16 2 0 15 17 1 0 17 18 1 0 19 20 1 0 22 23 1 0 M END > (9480) S486752 > (9480) C21H32O3 > (9480) 332.483276367188 > (9480) > (9480) 119 > (9480) H > (9480) 6 > (9480) MyriaScreenII > (9480) http://myriascreen.com/ > (9480) O=C1CC2C(C3C(CC2)C2C(CC3)(C(C(=O)CO)CC2)C)(CC1)C > (9480) (2S,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]he ptadecan-5-one > (9480) 3 > (9480) 4 > (9480) 3 > (9480) -5.0739893913269 > (9480) 5.1352334022522 > (9480) 3 > (9480) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.1600 1.2400 0.0000 C 0 0 0 0 0 0 -2.1600 0.2400 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2600 0.0000 C 0 0 0 0 0 0 -0.4400 0.2500 0.0000 C 0 0 0 0 0 0 -0.4400 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7400 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 N 0 0 0 0 0 0 1.3000 0.2400 0.0000 C 0 0 0 0 0 0 0.4300 -0.2600 0.0000 N 0 0 0 0 0 0 0.4200 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4400 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4500 -2.7500 0.0000 N 0 0 0 0 0 0 2.1600 -0.2600 0.0000 O 0 0 0 0 0 0 2.1600 1.7400 0.0000 C 0 0 0 0 0 0 0.4300 2.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 8 15 1 0 9 10 1 0 9 14 2 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (9481) ST094687 > (9481) C11H13N3O2 > (9481) 219.243240356445 > (9481) HCl > (9481) 119 > (9481) A > (9481) 7 > (9481) MyriaScreenII > (9481) http://myriascreen.com/ > (9481) c1cc2c(n(c(n(c2cc1)CCN)=O)C)=O > (9481) 1-(2-aminoethyl)-3-methyl-1,3-dihydroquinazoline-2,4-dione > (9481) 5 > (9481) 4 > (9481) 2 > (9481) -2.7263126373291 > (9481) -0.623924314975739 > (9481) 2 > (9481) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.8600 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.8600 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5100 0.0000 N 0 0 0 0 0 0 1.7300 1.5000 0.0000 O 0 0 0 0 0 0 2.6000 0.0100 0.0000 O 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 S 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 2 10 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 M CHG 2 7 1 9 -1 M END > (9482) ST094688 > (9482) C7H6FNO2S > (9482) 187.194580078125 > (9482) > (9482) 119 > (9482) B > (9482) 7 > (9482) MyriaScreenII > (9482) http://myriascreen.com/ > (9482) c1(cc([N+](=O)[O-])ccc1SC)F > (9482) 2-fluoro-1-methylthio-4-nitrobenzene > (9482) 3 > (9482) 4 > (9482) 1 > (9482) -3.4714515209198 > (9482) 2.69127631187439 > (9482) 2 > (9482) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.8600 0.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 1.7300 1.2600 0.0000 C 0 0 0 0 0 0 2.6000 0.7600 0.0000 O 0 0 0 0 0 0 1.7200 2.2600 0.0000 C 0 0 0 0 0 0 0.0000 -1.7600 0.0000 C 0 0 0 0 0 0 -0.8700 -2.2600 0.0000 O 0 0 0 0 0 0 0.8600 -2.2600 0.0000 O 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 O 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 10 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 9 1 0 10 11 1 0 10 12 2 0 13 14 1 0 M END > (9483) ST094689 > (9483) C11H12O4 > (9483) 208.213882446289 > (9483) > (9483) 119 > (9483) C > (9483) 7 > (9483) MyriaScreenII > (9483) http://myriascreen.com/ > (9483) c1(cc(cc(C(O)=O)c1OC)C(=O)C)C > (9483) 5-acetyl-2-methoxy-3-methylbenzoic acid > (9483) 4 > (9483) 4 > (9483) 4 > (9483) -3.40226697921753 > (9483) 2.28667736053467 > (9483) 4 > (9483) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -4.3300 -0.7700 0.0000 C 0 0 0 0 0 0 -4.3300 -1.7700 0.0000 C 0 0 0 0 0 0 -3.4700 -2.2600 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7600 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7700 0.0000 C 0 0 0 0 0 0 -3.4700 -0.2600 0.0000 C 0 0 0 0 0 0 -1.7400 -0.2700 0.0000 C 0 0 0 0 0 0 -0.8800 -0.7600 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7700 0.0000 C 0 0 0 0 0 0 -1.7400 -2.2600 0.0000 C 0 0 0 0 0 0 -1.7400 0.7300 0.0000 O 0 0 0 0 0 0 -0.8800 1.2400 0.0000 C 0 0 0 0 0 0 -0.0100 0.7400 0.0000 C 0 0 0 0 0 0 0.0000 -0.2600 0.0000 O 0 0 0 0 0 0 0.8500 1.2500 0.0000 N 0 0 0 0 0 0 1.7200 0.7500 0.0000 C 0 0 0 0 0 0 1.7200 -0.2500 0.0000 C 0 0 0 0 0 0 2.5900 -0.7400 0.0000 C 0 0 0 0 0 0 3.4600 -0.2300 0.0000 C 0 0 0 0 0 0 3.4500 0.7700 0.0000 C 0 0 0 0 0 0 2.5800 1.2600 0.0000 C 0 0 0 0 0 0 2.5700 2.2600 0.0000 Cl 0 0 0 0 0 0 4.3300 -0.7300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 23 1 0 20 21 2 0 21 22 1 0 M END > (9484) ST094690 > (9484) C18H17Cl2NO2 > (9484) 350.243927001953 > (9484) > (9484) 119 > (9484) D > (9484) 7 > (9484) MyriaScreenII > (9484) http://myriascreen.com/ > (9484) C1CCc2c(C1)c(OCC(=O)Nc1ccc(cc1Cl)Cl)ccc2 > (9484) N-(2,4-dichlorophenyl)-2-(5,6,7,8-tetrahydronaphthyloxy)acetamide > (9484) 3 > (9484) 4 > (9484) 3 > (9484) -5.07948875427246 > (9484) 5.54494953155518 > (9484) 2 > (9484) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.8600 0.4400 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5700 0.0000 C 0 0 0 0 0 0 0.0000 -1.0700 0.0000 C 0 0 0 0 0 0 0.8700 -0.5700 0.0000 C 0 0 0 0 0 0 0.8600 0.4400 0.0000 C 0 0 0 0 0 0 0.0000 0.9300 0.0000 C 0 0 0 0 0 0 1.7300 0.9400 0.0000 F 0 0 0 0 0 0 1.7300 -1.0600 0.0000 S 0 0 0 0 0 0 1.2300 -1.9300 0.0000 C 0 0 0 0 0 0 2.6000 -1.5600 0.0000 O 0 0 0 0 0 0 2.2300 -0.2000 0.0000 O 0 0 0 0 0 0 -1.7300 0.9300 0.0000 N 0 0 0 0 0 0 -1.7300 1.9300 0.0000 O 0 0 0 0 0 0 -2.6000 0.4300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 8 10 2 0 8 11 2 0 12 13 1 0 12 14 2 0 M CHG 2 12 1 13 -1 M END > (9485) ST094692 > (9485) C7H6FNO4S > (9485) 219.193389892578 > (9485) > (9485) 119 > (9485) E > (9485) 7 > (9485) MyriaScreenII > (9485) http://myriascreen.com/ > (9485) c1([N+](=O)[O-])cc(c(cc1)S(C)(=O)=O)F > (9485) 2-fluoro-1-(methylsulfonyl)-4-nitrobenzene > (9485) 5 > (9485) 4 > (9485) 1 > (9485) -2.91997766494751 > (9485) 0.51277232170105 > (9485) 4 > (9485) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -10.2800 1.0700 0.0000 C 0 0 0 0 0 0 -9.2900 0.9000 0.0000 C 0 0 0 0 0 0 -8.6600 1.6700 0.0000 C 0 0 0 0 0 0 -9.0100 2.6100 0.0000 C 0 0 0 0 0 0 -10.0000 2.7700 0.0000 C 0 0 0 0 0 0 -10.6300 2.0000 0.0000 C 0 0 0 0 0 0 -10.3500 3.7100 0.0000 N 0 0 0 0 0 0 -9.7100 4.4800 0.0000 C 0 0 0 0 0 0 -8.7200 4.3100 0.0000 C 0 0 0 0 0 0 -8.3700 3.3700 0.0000 N 0 0 0 0 0 0 -7.3900 3.2100 0.0000 C 0 0 0 0 0 0 -6.5200 2.7100 0.0000 C 0 0 0 0 0 0 -6.5100 1.7200 0.0000 O 0 0 0 0 0 0 -5.6600 3.2200 0.0000 N 0 0 0 0 0 0 -5.6700 4.2200 0.0000 C 0 0 0 0 0 0 -6.5400 4.7200 0.0000 C 0 0 0 0 0 0 -4.8100 4.7300 0.0000 C 0 0 0 0 0 0 -4.2900 3.8700 0.0000 C 0 0 0 0 0 0 -5.1600 3.3600 0.0000 C 0 0 0 0 0 0 -8.0800 5.0800 0.0000 O 0 0 0 0 0 0 -10.0600 5.4200 0.0000 O 0 0 0 0 0 0 -11.3400 3.8700 0.0000 C 0 0 0 0 0 0 -12.2100 4.3600 0.0000 C 0 0 0 0 0 0 -12.8600 5.1200 0.0000 C 0 0 0 0 0 0 -13.2100 6.0600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 22 1 0 8 9 1 0 8 21 2 0 9 10 1 0 9 20 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 19 1 0 17 18 1 0 18 19 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > (9486) ST094694 > (9486) C19H25N3O3 > (9486) 343.425933837891 > (9486) > (9486) 119 > (9486) F > (9486) 7 > (9486) MyriaScreenII > (9486) http://myriascreen.com/ > (9486) c1ccc2n(CC(=O)NC3(C)CCC3)c(=O)c(n(CCCC)c2c1)=O > (9486) 2-(4-butyl-2,3-dioxo(1,4-dihydroquinoxalinyl))-N-(methylcyclobutyl)acetamide > (9486) 6 > (9486) 4 > (9486) 6 > (9486) -4.57382535934448 > (9486) 3.4111316204071 > (9486) 3 > (9486) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.0200 -1.0200 0.0000 N 0 0 0 0 0 0 -1.0200 -0.0200 0.0000 S 0 0 0 0 0 0 -1.0300 0.9700 0.0000 O 0 0 0 0 0 0 -2.0200 -0.0300 0.0000 O 0 0 0 0 0 0 -0.0300 -0.0200 0.0000 C 0 0 0 0 0 0 0.4800 -0.8800 0.0000 C 0 0 0 0 0 0 1.4800 -0.8700 0.0000 C 0 0 0 0 0 0 1.9700 0.0000 0.0000 C 0 0 0 0 0 0 1.4600 0.8600 0.0000 C 0 0 0 0 0 0 0.4600 0.8500 0.0000 C 0 0 0 0 0 0 1.9500 1.7400 0.0000 C 0 0 0 0 0 0 2.9600 1.7500 0.0000 N 0 0 0 0 0 0 3.4700 0.8800 0.0000 C 0 0 0 0 0 0 2.9700 0.0000 0.0000 N 0 0 0 0 0 0 3.4800 -0.8600 0.0000 C 0 0 0 0 0 0 4.4700 0.8900 0.0000 O 0 0 0 0 0 0 3.4500 2.6200 0.0000 C 0 0 0 0 0 0 1.4400 2.6000 0.0000 O 0 0 0 0 0 0 -1.8800 -1.5300 0.0000 C 0 0 0 0 0 0 -2.7500 -1.0300 0.0000 C 0 0 0 0 0 0 -3.4900 -1.7100 0.0000 C 0 0 0 0 0 0 -3.0800 -2.6200 0.0000 O 0 0 0 0 0 0 -2.0800 -2.5100 0.0000 N 0 0 0 0 0 0 -4.4700 -1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 19 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 18 2 0 12 13 1 0 12 17 1 0 13 14 1 0 13 16 2 0 14 15 1 0 19 20 1 0 19 23 2 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 1 0 M END > (9487) ST094695 > (9487) C14H14N4O5S > (9487) 350.355133056641 > (9487) > (9487) 119 > (9487) G > (9487) 7 > (9487) MyriaScreenII > (9487) http://myriascreen.com/ > (9487) N(S(=O)(c1cc2c(n(c(n(c2cc1)C)=O)C)=O)=O)c1cc(on1)C > (9487) 1,3-dimethyl-6-{[(5-methylisoxazol-3-yl)amino]sulfonyl}-1,3-dihydroquinazoline -2,4-dione > (9487) 9 > (9487) 4 > (9487) 1 > (9487) -3.42632603645325 > (9487) -1.60436034202576E-02 > (9487) 5 > (9487) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 -1.4300 0.4000 0.0000 O 0 0 0 0 0 0 -0.4300 0.4000 0.0000 C 0 0 0 0 0 0 -0.1200 1.3500 0.0000 C 0 0 0 0 0 0 -0.9300 1.9400 0.0000 C 0 0 0 0 0 0 -1.7400 1.3500 0.0000 C 0 0 0 0 0 0 0.1500 -0.4100 0.0000 C 0 0 0 0 0 0 -0.1600 -1.3600 0.0000 N 0 0 0 0 0 0 0.6500 -1.9400 0.0000 N 0 0 0 0 0 0 1.4600 -1.3600 0.0000 C 0 0 0 0 0 0 1.1500 -0.4100 0.0000 N 0 0 0 0 0 0 1.7400 0.4000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 M END > (9488) ST094697 > (9488) C7H7N3O > (9488) 149.152206420898 > (9488) > (9488) 119 > (9488) H > (9488) 7 > (9488) MyriaScreenII > (9488) http://myriascreen.com/ > (9488) o1c(c2nncn2C)ccc1 > (9488) 2-(4-methyl-1,2,4-triazol-3-yl)furan > (9488) 4 > (9488) 4 > (9488) 1 > (9488) -2.95916795730591 > (9488) 1.15722739696503 > (9488) 1 > (9488) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.7600 -1.5000 0.0000 N 0 0 0 0 0 0 -0.1100 -1.0100 0.0000 C 0 0 0 0 0 0 -0.1100 -0.0100 0.0000 C 0 0 0 0 0 0 0.7600 0.5000 0.0000 C 0 0 0 0 0 0 1.6200 -0.0100 0.0000 N 0 0 0 0 0 0 1.6200 -1.0000 0.0000 C 0 0 0 0 0 0 2.5700 -1.3100 0.0000 C 0 0 0 0 0 0 3.1500 -0.5000 0.0000 C 0 0 0 0 0 0 2.5700 0.3000 0.0000 C 0 0 0 0 0 0 0.7600 1.5000 0.0000 O 0 0 0 0 0 0 -1.0600 0.3000 0.0000 C 0 0 0 0 0 0 -1.6500 -0.5100 0.0000 C 0 0 0 0 0 0 -1.0600 -1.3200 0.0000 S 0 0 0 0 0 0 -2.6500 -0.5000 0.0000 C 0 0 0 0 0 0 -3.1500 0.3600 0.0000 O 0 0 0 0 0 0 -2.6500 1.2300 0.0000 C 0 0 0 0 0 0 -3.1500 -1.3700 0.0000 O 0 0 0 0 0 0 -1.3700 1.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 13 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 10 2 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 1 0 8 9 1 0 11 12 2 0 11 18 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 17 2 0 15 16 1 0 M END > (9489) ST094699 > (9489) C12H12N2O3S > (9489) 264.304962158203 > (9489) > (9489) 119 > (9489) A > (9489) 8 > (9489) MyriaScreenII > (9489) http://myriascreen.com/ > (9489) n1c2c(c(n3CCCc13)=O)c(C)c(s2)C(OC)=O > (9489) methyl 3-methyl-4-oxo-5-hydropyrrolidino[1,2-a]thiopheno[2,3-d]pyrimidine-2-ca rboxylate > (9489) 5 > (9489) 4 > (9489) 2 > (9489) -3.45672249794006 > (9489) 1.06869757175446 > (9489) 3 > (9489) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -0.4400 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -0.4400 1.5000 0.0000 C 0 0 0 0 0 0 -0.4400 2.5000 0.0000 N 0 0 0 0 0 0 0.4200 3.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 O 0 0 0 0 0 0 0.4400 -2.0000 0.0000 C 0 0 0 0 0 0 0.4400 -3.0000 0.0000 C 0 0 0 0 0 0 2.1600 0.0000 0.0000 O 0 0 0 0 0 0 -2.1600 1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 1 0 M END > (9490) ST094701 > (9490) C10H13NO3 > (9490) 195.218154907227 > (9490) > (9490) 119 > (9490) B > (9490) 8 > (9490) MyriaScreenII > (9490) http://myriascreen.com/ > (9490) c1(c(cc(cc1)C(OCC)=O)NC)O > (9490) ethyl 4-hydroxy-3-(methylamino)benzoate > (9490) 4 > (9490) 4 > (9490) 4 > (9490) -3.23444437980652 > (9490) 2.0434238910675 > (9490) 3 > (9490) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.4200 -1.0200 0.0000 C 0 0 0 0 0 0 -0.4200 -2.0200 0.0000 C 0 0 0 0 0 0 0.4500 -2.5200 0.0000 C 0 0 0 0 0 0 1.3100 -2.0200 0.0000 C 0 0 0 0 0 0 1.3100 -1.0100 0.0000 C 0 0 0 0 0 0 0.4500 -0.5200 0.0000 C 0 0 0 0 0 0 2.1800 -0.5100 0.0000 C 0 0 0 0 0 0 3.0400 -1.0200 0.0000 N 0 0 0 0 0 0 3.0400 -2.0200 0.0000 C 0 0 0 0 0 0 2.1700 -2.5200 0.0000 N 0 0 0 0 0 0 3.9100 -2.5200 0.0000 O 0 0 0 0 0 0 3.9100 -0.5200 0.0000 C 0 0 0 0 0 0 2.1800 0.4900 0.0000 O 0 0 0 0 0 0 -1.2800 -0.5200 0.0000 S 0 0 0 0 0 0 -1.7800 -1.3800 0.0000 O 0 0 0 0 0 0 -0.7900 0.3500 0.0000 O 0 0 0 0 0 0 -2.1500 -0.0200 0.0000 N 0 0 0 0 0 0 -2.1500 0.9800 0.0000 C 0 0 0 0 0 0 -1.3400 1.5700 0.0000 C 0 0 0 0 0 0 -1.6500 2.5200 0.0000 C 0 0 0 0 0 0 -2.6600 2.5200 0.0000 O 0 0 0 0 0 0 -2.9600 1.5700 0.0000 C 0 0 0 0 0 0 -3.9100 1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 13 2 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 2 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 18 19 1 0 18 22 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 M END > (9491) ST094702 > (9491) C13H13N3O6S > (9491) 339.328826904297 > (9491) > (9491) 119 > (9491) C > (9491) 8 > (9491) MyriaScreenII > (9491) http://myriascreen.com/ > (9491) c1(S(=O)(=O)NC2CCOC2=O)ccc2[nH]c(=O)n(C)c(=O)c2c1 > (9491) 3-methyl-6-{[(2-oxo(3-3,4,5-trihydrofuryl))amino]sulfonyl}-1,3-dihydroquinazol ine-2,4-dione > (9491) 9 > (9491) 4 > (9491) 2 > (9491) -2.97157406806946 > (9491) -0.930225431919098 > (9491) 6 > (9491) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -2.5400 1.4800 0.0000 C 0 0 0 0 0 0 -2.5400 0.4800 0.0000 C 0 0 0 0 0 0 -1.6700 -0.0200 0.0000 C 0 0 0 0 0 0 -0.8000 0.4800 0.0000 C 0 0 0 0 0 0 -0.8100 1.4900 0.0000 C 0 0 0 0 0 0 -1.6700 1.9800 0.0000 C 0 0 0 0 0 0 0.0600 -0.0200 0.0000 N 0 0 0 0 0 0 0.0600 -1.0200 0.0000 C 0 0 0 0 0 0 0.9200 -1.5200 0.0000 C 0 0 0 0 0 0 1.7900 -1.0200 0.0000 N 0 0 0 0 0 0 1.7900 -0.0200 0.0000 C 0 0 0 0 0 0 0.9200 0.4900 0.0000 C 0 0 0 0 0 0 2.6500 -1.5200 0.0000 C 0 0 0 0 0 0 2.6500 -2.5200 0.0000 C 0 0 0 0 0 0 3.5100 -3.0200 0.0000 C 0 0 0 0 0 0 4.3800 -2.5200 0.0000 C 0 0 0 0 0 0 4.3800 -1.5200 0.0000 C 0 0 0 0 0 0 3.5100 -1.0200 0.0000 C 0 0 0 0 0 0 -1.6700 -1.0200 0.0000 N 0 0 0 0 0 0 -3.4000 1.9900 0.0000 C 0 0 0 0 0 0 -4.1900 2.4400 0.0000 F 0 0 0 0 0 0 -3.5700 3.0200 0.0000 F 0 0 0 0 0 0 -4.3800 1.6200 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 20 1 0 2 3 1 0 3 4 2 0 3 19 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 1 0 20 22 1 0 20 23 1 0 M END > (9492) ST094703 > (9492) C17H18F3N3 > (9492) 321.345336914063 > (9492) > (9492) 119 > (9492) D > (9492) 8 > (9492) MyriaScreenII > (9492) http://myriascreen.com/ > (9492) c1(ccc(c(c1)N)N1CCN(CC1)c1ccccc1)C(F)(F)F > (9492) 2-(4-phenylpiperazinyl)-5-(trifluoromethyl)phenylamine > (9492) 3 > (9492) 4 > (9492) 0 > (9492) -4.59256792068481 > (9492) 4.4703221321106 > (9492) 0 > (9492) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.8600 -0.2400 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 0.2600 0.0000 C 0 0 0 0 0 0 2.6000 -0.2400 0.0000 O 0 0 0 0 0 0 1.7300 1.2600 0.0000 O 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 O 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 10 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 2 0 11 12 1 0 12 13 1 0 M END > (9493) ST094704 > (9493) C10H12O3 > (9493) 180.203475952148 > (9493) > (9493) 119 > (9493) E > (9493) 8 > (9493) MyriaScreenII > (9493) http://myriascreen.com/ > (9493) c1(c(O)ccc(C(O)=O)c1)CCC > (9493) 4-hydroxy-3-propylbenzoic acid > (9493) 3 > (9493) 4 > (9493) 5 > (9493) -3.35035157203674 > (9493) 2.72580361366272 > (9493) 3 > (9493) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -2.3400 0.3600 0.0000 C 0 0 0 0 0 0 -2.3400 -0.6500 0.0000 C 0 0 0 0 0 0 -1.4800 -1.1500 0.0000 C 0 0 0 0 0 0 -0.6100 -0.6400 0.0000 C 0 0 0 0 0 0 -0.6100 0.3600 0.0000 C 0 0 0 0 0 0 -1.4800 0.8600 0.0000 C 0 0 0 0 0 0 0.2500 0.8600 0.0000 N 0 0 0 0 0 0 1.1200 0.3600 0.0000 C 0 0 0 0 0 0 1.1200 -0.6400 0.0000 C 0 0 0 0 0 0 0.2500 -1.1400 0.0000 N 0 0 0 0 0 0 2.0800 -0.9000 0.0000 N 0 0 0 0 0 0 2.3400 -1.8600 0.0000 N 0 0 0 0 0 0 1.9900 0.8600 0.0000 O 0 0 0 0 0 0 0.2500 1.8600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 2 0 9 10 2 0 9 11 1 0 11 12 1 0 M END > (9494) ST094705 > (9494) C9H10N4O > (9494) 190.20475769043 > (9494) > (9494) 119 > (9494) F > (9494) 8 > (9494) MyriaScreenII > (9494) http://myriascreen.com/ > (9494) c1ccc2nc(c(n(c2c1)C)=O)NN > (9494) 3-hydrazino-1-methylhydroquinoxalin-2-one > (9494) 5 > (9494) 4 > (9494) 0 > (9494) -2.85783410072327 > (9494) 0.89008355140686 > (9494) 1 > (9494) 3 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 -2.7100 0.3900 0.0000 C 0 0 0 0 0 0 -2.7100 -0.6100 0.0000 C 0 0 0 0 0 0 -1.8500 -1.1100 0.0000 C 0 0 0 0 0 0 -0.9800 -0.6100 0.0000 C 0 0 0 0 0 0 -0.9800 0.4000 0.0000 C 0 0 0 0 0 0 -1.8500 0.8900 0.0000 C 0 0 0 0 0 0 -0.1200 0.9000 0.0000 C 0 0 0 0 0 0 0.7900 0.5000 0.0000 O 0 0 0 0 0 0 1.4600 1.2400 0.0000 C 0 0 0 0 0 0 0.9600 2.1000 0.0000 N 0 0 0 0 0 0 -0.0200 1.8900 0.0000 N 0 0 0 0 0 0 2.4500 1.1400 0.0000 C 0 0 0 0 0 0 2.8600 0.2300 0.0000 S 0 0 0 0 0 0 3.8600 0.1300 0.0000 C 0 0 0 0 0 0 4.2700 -0.7800 0.0000 N 0 0 0 0 0 0 4.4400 0.9400 0.0000 N 0 0 0 0 0 0 -3.5800 -1.1000 0.0000 O 0 0 0 0 0 0 -3.5800 -2.1000 0.0000 C 0 0 0 0 0 0 -3.5800 0.8900 0.0000 O 0 0 0 0 0 0 -4.4400 0.3900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 19 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 17 18 1 0 19 20 1 0 M END > (9495) ST094706 > (9495) C12H14N4O3S > (9495) 294.334320068359 > (9495) HCl > (9495) 119 > (9495) G > (9495) 8 > (9495) MyriaScreenII > (9495) http://myriascreen.com/ > (9495) c1(cc(c2oc(nn2)CSC(=N)N)ccc1OC)OC > (9495) {[5-(3,4-dimethoxyphenyl)(1,3,4-oxadiazol-2-yl)]methyl}thiocarboxamidine > (9495) 7 > (9495) 4 > (9495) 6 > (9495) -3.19897103309631 > (9495) 0.574640572071075 > (9495) 3 > (9495) 3 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 0.4000 0.0000 C 0 0 0 0 0 0 0.4100 -0.5100 0.0000 S 0 0 0 0 0 0 1.4000 -0.6100 0.0000 C 0 0 0 0 0 0 1.8100 -1.5200 0.0000 N 0 0 0 0 0 0 1.9900 0.2000 0.0000 N 0 0 0 0 0 0 2.9800 0.1000 0.0000 C 0 0 0 0 0 0 -1.0000 0.5100 0.0000 C 0 0 0 0 0 0 -1.4000 1.4200 0.0000 C 0 0 0 0 0 0 -2.4000 1.5200 0.0000 C 0 0 0 0 0 0 -2.9800 0.7100 0.0000 C 0 0 0 0 0 0 -2.5700 -0.2100 0.0000 C 0 0 0 0 0 0 -1.5800 -0.3000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 M END > (9496) ST094707 > (9496) C8H11N3S > (9496) 181.261566162109 > (9496) HCl > (9496) 119 > (9496) H > (9496) 8 > (9496) MyriaScreenII > (9496) http://myriascreen.com/ > (9496) C(SC(=N)NC)c1ccccn1 > (9496) [imino(2-pyridylmethylthio)methyl]methylamine > (9496) 3 > (9496) 4 > (9496) 3 > (9496) -2.91472172737122 > (9496) 0.900562524795532 > (9496) 0 > (9496) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.1400 -1.8400 0.0000 C 0 0 0 0 0 0 -1.1400 -2.8400 0.0000 C 0 0 0 0 0 0 -0.2800 -3.3400 0.0000 C 0 0 0 0 0 0 0.5800 -2.8400 0.0000 C 0 0 0 0 0 0 0.5900 -1.8300 0.0000 C 0 0 0 0 0 0 -0.2800 -1.3400 0.0000 C 0 0 0 0 0 0 1.4500 -1.3300 0.0000 N 0 0 0 0 0 0 2.3200 -1.8300 0.0000 C 0 0 0 0 0 0 2.3200 -2.8400 0.0000 C 0 0 0 0 0 0 1.4500 -3.3400 0.0000 O 0 0 0 0 0 0 3.1900 -1.3400 0.0000 O 0 0 0 0 0 0 -2.0100 -1.3400 0.0000 S 0 0 0 0 0 0 -1.5000 -0.4700 0.0000 N 0 0 0 0 0 0 -2.0000 0.4000 0.0000 C 0 0 0 0 0 0 -1.5000 1.2600 0.0000 C 0 0 0 0 0 0 -0.5100 1.3600 0.0000 C 0 0 0 0 0 0 -0.2900 2.3400 0.0000 C 0 0 0 0 0 0 -1.1600 2.8400 0.0000 C 0 0 0 0 0 0 -1.9000 2.1800 0.0000 N 0 0 0 0 0 0 -2.8800 2.3900 0.0000 C 0 0 0 0 0 0 -3.1900 3.3400 0.0000 C 0 0 0 0 0 0 -2.8700 -0.8400 0.0000 O 0 0 0 0 0 0 -2.5100 -2.2000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 11 2 0 9 10 1 0 12 13 1 0 12 22 2 0 12 23 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 19 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (9497) ST094711 > (9497) C15H21N3O4S > (9497) 339.415557861328 > (9497) > (9497) 119 > (9497) A > (9497) 9 > (9497) MyriaScreenII > (9497) http://myriascreen.com/ > (9497) c1(S(NCC2CCCN2CC)(=O)=O)ccc2OCC(=O)Nc2c1 > (9497) 6-({[(1-ethylpyrrolidin-2-yl)methyl]amino}sulfonyl)-2H,4H-benzo[e]1,4-oxazaper hydroin-3-one > (9497) 7 > (9497) 4 > (9497) 4 > (9497) -3.55281853675842 > (9497) 0.736402153968811 > (9497) 4 > (9497) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8600 -1.0100 0.0000 N 0 0 0 0 0 0 0.0000 -0.5100 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.0100 2.5000 0.0000 O 0 0 0 0 0 0 -1.7400 2.5000 0.0000 O 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 1.7400 -2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 1 0 11 12 1 0 M END > (9498) ST094717 > (9498) C9H11NO2 > (9498) 165.191879272461 > (9498) > (9498) 119 > (9498) B > (9498) 9 > (9498) MyriaScreenII > (9498) http://myriascreen.com/ > (9498) c1c(C(O)=O)cc(nc1)CCC > (9498) 2-propylpyridine-4-carboxylic acid > (9498) 3 > (9498) 4 > (9498) 4 > (9498) -3.09053754806519 > (9498) 1.68495726585388 > (9498) 2 > (9498) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 3.0400 0.5900 0.0000 C 0 0 0 0 0 0 2.0400 0.5900 0.0000 C 0 0 0 0 0 0 1.3300 1.2900 0.0000 C 0 0 0 0 0 0 2.0400 2.0000 0.0000 C 0 0 0 0 0 0 2.7500 1.2900 0.0000 C 0 0 0 0 0 0 2.0400 -0.4100 0.0000 N 0 0 0 0 0 0 1.1700 -0.9100 0.0000 C 0 0 0 0 0 0 0.3100 -0.4100 0.0000 C 0 0 0 0 0 0 -0.5600 -0.9100 0.0000 S 0 0 0 0 0 0 -1.4200 -0.4100 0.0000 C 0 0 0 0 0 0 -1.7300 0.5400 0.0000 N 0 0 0 0 0 0 -2.7300 0.5400 0.0000 C 0 0 0 0 0 0 -3.0400 -0.4100 0.0000 C 0 0 0 0 0 0 -2.2300 -1.0000 0.0000 N 0 0 0 0 0 0 -2.2300 -2.0000 0.0000 C 0 0 0 0 0 0 1.1700 -1.9100 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 5 1 0 2 6 1 0 3 4 1 0 4 5 1 0 6 7 1 0 7 8 1 0 7 16 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 M END > (9499) ST094720 > (9499) C11H17N3OS > (9499) 239.341598510742 > (9499) > (9499) 119 > (9499) C > (9499) 9 > (9499) MyriaScreenII > (9499) http://myriascreen.com/ > (9499) CC1(CCC1)NC(=O)CSc1nccn1C > (9499) N-(methylcyclobutyl)-2-(1-methylimidazol-2-ylthio)acetamide > (9499) 4 > (9499) 4 > (9499) 4 > (9499) -3.95761466026306 > (9499) 3.18422222137451 > (9499) 1 > (9499) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -3.0100 0.0000 C 0 0 0 0 0 0 -0.8600 -3.5100 0.0000 C 0 0 0 0 0 0 0.0100 -3.0000 0.0000 C 0 0 0 0 0 0 0.0100 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.4900 0.0000 C 0 0 0 0 0 0 1.7400 -1.9900 0.0000 C 0 0 0 0 0 0 1.7400 -3.0000 0.0000 C 0 0 0 0 0 0 0.8800 -3.5000 0.0000 N 0 0 0 0 0 0 0.8600 -0.4900 0.0000 S 0 0 0 0 0 0 1.7300 0.0100 0.0000 C 0 0 0 0 0 0 1.7200 1.0100 0.0000 C 0 0 0 0 0 0 2.5900 1.5100 0.0000 O 0 0 0 0 0 0 0.8500 1.5100 0.0000 N 0 0 0 0 0 0 0.8500 2.5000 0.0000 C 0 0 0 0 0 0 -0.1600 2.5200 0.0000 C 0 0 0 0 0 0 0.8500 3.5000 0.0000 C 0 0 0 0 0 0 1.8400 3.5100 0.0000 C 0 0 0 0 0 0 1.8500 2.5100 0.0000 C 0 0 0 0 0 0 -2.5900 -3.5000 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 21 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 20 1 0 18 19 1 0 19 20 1 0 M END > (9500) ST094723 > (9500) C16H17ClN2OS > (9500) 320.842559814453 > (9500) > (9500) 119 > (9500) D > (9500) 9 > (9500) MyriaScreenII > (9500) http://myriascreen.com/ > (9500) c1c(Cl)cc2c(c(SCC(=O)NC3(C)CCC3)ccn2)c1 > (9500) 2-(7-chloro(4-quinolylthio))-N-(methylcyclobutyl)acetamide > (9500) 3 > (9500) 4 > (9500) 4 > (9500) -4.96192455291748 > (9500) 5.21235704421997 > (9500) 1 > (9500) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.4700 1.1000 0.0000 C 0 0 0 0 0 0 -1.4700 0.1000 0.0000 C 0 0 0 0 0 0 -0.6000 -0.4000 0.0000 C 0 0 0 0 0 0 0.2700 0.1000 0.0000 C 0 0 0 0 0 0 0.2600 1.1000 0.0000 C 0 0 0 0 0 0 -0.6000 1.6000 0.0000 C 0 0 0 0 0 0 1.1300 -0.4000 0.0000 C 0 0 0 0 0 0 1.2400 -1.3900 0.0000 N 0 0 0 0 0 0 2.2200 -1.6000 0.0000 N 0 0 0 0 0 0 2.7100 -0.7300 0.0000 C 0 0 0 0 0 0 2.0400 0.0100 0.0000 N 0 0 0 0 0 0 2.2500 0.9900 0.0000 C 0 0 0 0 0 0 3.2000 1.3000 0.0000 C 0 0 0 0 0 0 -2.3400 -0.4100 0.0000 N 0 0 0 0 0 0 -2.3400 -1.4100 0.0000 O 0 0 0 0 0 0 -3.2000 0.0900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 2 0 14 16 1 0 M CHG 2 14 1 16 -1 M END > (9501) ST094724 > (9501) C10H10N4O2 > (9501) 218.21516418457 > (9501) > (9501) 119 > (9501) E > (9501) 9 > (9501) MyriaScreenII > (9501) http://myriascreen.com/ > (9501) c1ccc(c2nncn2CC)cc1[N+](=O)[O-] > (9501) 4-ethyl-3-(3-nitrophenyl)-1,2,4-triazole > (9501) 6 > (9501) 4 > (9501) 2 > (9501) -3.58710670471191 > (9501) 2.23525810241699 > (9501) 2 > (9501) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.4400 0.0000 0.0000 C 0 0 0 0 0 0 -0.4400 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 1.2900 0.0100 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4200 1.5000 0.0000 F 0 0 0 0 0 0 2.1600 -1.5000 0.0000 N 0 0 0 0 0 0 -1.3000 0.5000 0.0000 S 0 0 0 0 0 0 -0.8000 1.3700 0.0000 C 0 0 0 0 0 0 -2.1600 1.0000 0.0000 O 0 0 0 0 0 0 -1.8000 -0.3600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 9 10 1 0 9 11 2 0 9 12 2 0 M END > (9502) ST094726 > (9502) C7H8FNO2S > (9502) 189.210464477539 > (9502) > (9502) 119 > (9502) F > (9502) 9 > (9502) MyriaScreenII > (9502) http://myriascreen.com/ > (9502) c1(c(F)cc(cc1)N)S(C)(=O)=O > (9502) 3-fluoro-4-(methylsulfonyl)phenylamine > (9502) 3 > (9502) 4 > (9502) 1 > (9502) -2.67397689819336 > (9502) 0.157274842262268 > (9502) 2 > (9502) 2 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -1.2100 0.2700 0.0000 N 0 0 0 0 0 0 -0.2200 0.0900 0.0000 C 0 0 0 0 0 0 0.4100 0.8600 0.0000 N 0 0 0 0 0 0 0.0800 1.7900 0.0000 C 0 0 0 0 0 0 -0.9100 1.9700 0.0000 C 0 0 0 0 0 0 -1.5600 1.2000 0.0000 C 0 0 0 0 0 0 -2.5400 1.3800 0.0000 O 0 0 0 0 0 0 -1.6800 2.6000 0.0000 C 0 0 0 0 0 0 -1.5100 3.5900 0.0000 C 0 0 0 0 0 0 -2.2800 4.2200 0.0000 C 0 0 0 0 0 0 -3.2200 3.8700 0.0000 C 0 0 0 0 0 0 -3.3800 2.8800 0.0000 C 0 0 0 0 0 0 -2.6100 2.2500 0.0000 C 0 0 0 0 0 0 -0.7400 2.9500 0.0000 C 0 0 0 0 0 0 -0.0900 3.7100 0.0000 C 0 0 0 0 0 0 0.7200 2.5600 0.0000 O 0 0 0 0 0 0 1.4000 0.6800 0.0000 C 0 0 0 0 0 0 0.1200 -0.8500 0.0000 O 0 0 0 0 0 0 -1.8500 -0.5000 0.0000 C 0 0 0 0 0 0 -2.7200 -1.0100 0.0000 C 0 0 0 0 0 0 -3.5800 -0.5100 0.0000 C 0 0 0 0 0 0 -4.4500 -1.0100 0.0000 C 0 0 0 0 0 0 -4.4500 -2.0100 0.0000 C 0 0 0 0 0 0 -3.5700 -2.5100 0.0000 C 0 0 0 0 0 0 -2.7100 -2.0100 0.0000 C 0 0 0 0 0 0 -5.3100 -2.5200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 17 1 0 4 5 1 0 4 16 2 0 5 6 1 0 5 8 1 0 5 14 1 0 6 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 M END > (9503) ST094730 > (9503) C21H22N2O3 > (9503) 350.417358398438 > (9503) > (9503) 119 > (9503) G > (9503) 9 > (9503) MyriaScreenII > (9503) http://myriascreen.com/ > (9503) N1(C(=O)N(C)C(=O)C(CC)(c2ccccc2)C1=O)Cc1ccc(cc1)C > (9503) 5-ethyl-3-methyl-1-[(4-methylphenyl)methyl]-5-phenyl-1,3,5-trihydropyrimidine- 2,4,6-trione > (9503) 5 > (9503) 4 > (9503) 2 > (9503) -4.62799549102783 > (9503) 2.95777177810669 > (9503) 3 > (9503) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.2200 -0.5000 0.0000 C 0 0 0 0 0 0 -1.2200 -1.5000 0.0000 C 0 0 0 0 0 0 -0.3500 -2.0000 0.0000 C 0 0 0 0 0 0 0.5200 -1.5000 0.0000 C 0 0 0 0 0 0 0.5100 -0.5000 0.0000 C 0 0 0 0 0 0 -0.3600 0.0000 0.0000 C 0 0 0 0 0 0 1.3800 0.0000 0.0000 C 0 0 0 0 0 0 2.2500 -0.5000 0.0000 O 0 0 0 0 0 0 3.1100 0.0000 0.0000 C 0 0 0 0 0 0 3.1100 1.0000 0.0000 C 0 0 0 0 0 0 2.2400 1.5000 0.0000 C 0 0 0 0 0 0 1.3700 1.0000 0.0000 O 0 0 0 0 0 0 3.1000 2.0000 0.0000 C 0 0 0 0 0 0 3.8100 0.3000 0.0000 C 0 0 0 0 0 0 -2.0800 0.0000 0.0000 N 0 0 0 0 0 0 -2.0800 1.0000 0.0000 S 0 0 0 0 0 0 -3.0800 1.0100 0.0000 O 0 0 0 0 0 0 -2.0800 2.0000 0.0000 O 0 0 0 0 0 0 -1.0800 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 10 14 1 0 11 12 1 0 15 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 M END > (9504) ST094731 > (9504) C13H19NO4S > (9504) 285.364196777344 > (9504) > (9504) 119 > (9504) H > (9504) 9 > (9504) MyriaScreenII > (9504) http://myriascreen.com/ > (9504) c1(cc(C2OCC(CO2)(C)C)ccc1)NS(=O)(=O)C > (9504) [3-(5,5-dimethyl(1,3-dioxan-2-yl))phenyl](methylsulfonyl)amine > (9504) 5 > (9504) 4 > (9504) 1 > (9504) -3.67119455337524 > (9504) 1.50819432735443 > (9504) 4 > (9504) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -1.2200 -0.1400 0.0000 N 0 0 0 0 0 0 -0.4200 0.4500 0.0000 C 0 0 0 0 0 0 -0.7300 1.4000 0.0000 C 0 0 0 0 0 0 -1.7300 1.3900 0.0000 C 0 0 0 0 0 0 -2.0300 0.4400 0.0000 C 0 0 0 0 0 0 -2.2400 2.2500 0.0000 C 0 0 0 0 0 0 -1.7400 3.1300 0.0000 C 0 0 0 0 0 0 -0.7300 3.1300 0.0000 C 0 0 0 0 0 0 -0.2300 2.2700 0.0000 C 0 0 0 0 0 0 -1.2200 -1.1300 0.0000 C 0 0 0 0 0 0 -0.3500 -1.6300 0.0000 C 0 0 0 0 0 0 -0.3500 -2.6300 0.0000 C 0 0 0 0 0 0 0.5100 -3.1300 0.0000 N 0 0 0 0 0 0 1.3700 -2.6200 0.0000 C 0 0 0 0 0 0 1.3700 -1.6300 0.0000 C 0 0 0 0 0 0 0.5000 -1.1300 0.0000 C 0 0 0 0 0 0 0.4900 -0.1300 0.0000 C 0 0 0 0 0 0 1.3600 0.3700 0.0000 C 0 0 0 0 0 0 2.2300 -0.1200 0.0000 C 0 0 0 0 0 0 2.2300 -1.1200 0.0000 C 0 0 0 0 0 0 1.3600 1.3700 0.0000 Cl 0 0 0 0 0 0 2.2400 -3.1200 0.0000 O 0 0 0 0 0 0 -1.2200 -3.1300 0.0000 C 0 0 0 0 0 0 -2.0800 -2.6300 0.0000 C 0 0 0 0 0 0 -2.0800 -1.6300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 2 0 10 25 1 0 11 12 1 0 12 13 1 0 12 23 2 0 13 14 1 0 14 15 1 0 14 22 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 23 24 1 0 24 25 2 0 M END > (9505) ST094742 > (9505) C21H17ClN2O > (9505) 348.831573486328 > (9505) > (9505) 119 > (9505) A > (9505) 10 > (9505) MyriaScreenII > (9505) http://myriascreen.com/ > (9505) N1(Cc2ccccc2C1)c1cc(NC(c2ccc(cc2)Cl)=O)ccc1 > (9505) (4-chlorophenyl)-N-(3-isoindolin-2-ylphenyl)carboxamide > (9505) 3 > (9505) 3 > (9505) 0 > (9505) -5.4061975479126 > (9505) 6.17307376861572 > (9505) 1 > (9505) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 1.2500 -0.4300 0.0000 C 0 0 0 0 0 0 1.7500 0.4500 0.0000 C 0 0 0 0 0 0 1.2700 1.3100 0.0000 C 0 0 0 0 0 0 0.2200 1.2800 0.0000 O 0 0 0 0 0 0 -0.2700 2.1500 0.0000 C 0 0 0 0 0 0 -1.2800 2.1500 0.0000 C 0 0 0 0 0 0 -1.7700 3.0100 0.0000 C 0 0 0 0 0 0 -1.2700 3.8800 0.0000 F 0 0 0 0 0 0 -2.7700 3.0100 0.0000 C 0 0 0 0 0 0 -3.2700 2.1500 0.0000 C 0 0 0 0 0 0 -2.7800 1.2800 0.0000 C 0 0 0 0 0 0 -1.7800 1.2800 0.0000 C 0 0 0 0 0 0 1.7600 2.1800 0.0000 C 0 0 0 0 0 0 2.7400 2.2000 0.0000 C 0 0 0 0 0 0 3.2700 1.3300 0.0000 C 0 0 0 0 0 0 2.7700 0.4600 0.0000 C 0 0 0 0 0 0 0.2800 -0.4500 0.0000 N 0 0 0 0 0 0 -0.2100 -1.3000 0.0000 C 0 0 0 0 0 0 0.2800 -2.1700 0.0000 N 0 0 0 0 0 0 -0.2100 -3.0300 0.0000 C 0 0 0 0 0 0 -1.1900 -3.0500 0.0000 C 0 0 0 0 0 0 -1.7000 -2.1900 0.0000 C 0 0 0 0 0 0 -1.2100 -1.3300 0.0000 C 0 0 0 0 0 0 0.3000 -3.8800 0.0000 C 0 0 0 0 0 0 1.7800 -1.3000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 25 2 0 2 3 1 0 2 16 2 0 3 4 1 0 3 13 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 12 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 20 24 1 0 21 22 1 0 22 23 2 0 M END > (9506) ST094745 > (9506) C20H17FN2O2 > (9506) 336.365661621094 > (9506) > (9506) 119 > (9506) B > (9506) 10 > (9506) MyriaScreenII > (9506) http://myriascreen.com/ > (9506) C(c1c(OCc2c(F)cccc2)cccc1)(Nc1nc(C)ccc1)=O > (9506) {2-[(2-fluorophenyl)methoxy]phenyl}-N-(6-methyl(2-pyridyl))carboxamide > (9506) 4 > (9506) 4 > (9506) 4 > (9506) -4.86221122741699 > (9506) 4.57028341293335 > (9506) 2 > (9506) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 3.4500 0.6900 0.0000 S 0 0 0 0 0 0 2.7800 -0.0500 0.0000 N 0 0 0 0 0 0 2.8400 -1.0500 0.0000 C 0 0 0 0 0 0 1.9900 -1.6000 0.0000 C 0 0 0 0 0 0 2.0400 -2.6000 0.0000 C 0 0 0 0 0 0 2.9400 -3.0600 0.0000 C 0 0 0 0 0 0 3.7800 -2.5000 0.0000 C 0 0 0 0 0 0 3.7300 -1.5000 0.0000 C 0 0 0 0 0 0 2.7200 1.3600 0.0000 C 0 0 0 0 0 0 1.7700 1.0600 0.0000 C 0 0 0 0 0 0 1.0300 1.7200 0.0000 C 0 0 0 0 0 0 0.0800 1.4200 0.0000 N 0 0 0 0 0 0 -0.6600 2.0900 0.0000 C 0 0 0 0 0 0 -1.6100 1.7800 0.0000 C 0 0 0 0 0 0 -1.9200 0.8300 0.0000 C 0 0 0 0 0 0 -2.9200 0.8300 0.0000 N 0 0 0 0 0 0 -3.2300 1.7800 0.0000 C 0 0 0 0 0 0 -2.4200 2.3600 0.0000 C 0 0 0 0 0 0 -4.2000 2.0400 0.0000 O 0 0 0 0 0 0 -3.5100 0.0200 0.0000 C 0 0 0 0 0 0 -0.4500 3.0600 0.0000 O 0 0 0 0 0 0 1.2400 2.7100 0.0000 C 0 0 0 0 0 0 2.1900 3.0100 0.0000 C 0 0 0 0 0 0 2.9300 2.3300 0.0000 C 0 0 0 0 0 0 4.2000 0.0200 0.0000 O 0 0 0 0 0 0 4.1300 1.4300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 25 2 0 1 26 2 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 9 24 2 0 10 11 2 0 11 12 1 0 11 22 1 0 12 13 1 0 13 14 1 0 13 21 2 0 14 15 1 0 14 18 1 0 15 16 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 19 2 0 22 23 2 0 23 24 1 0 M END > (9507) ST094751 > (9507) C18H19N3O4S > (9507) 373.432678222656 > (9507) > (9507) 119 > (9507) C > (9507) 10 > (9507) MyriaScreenII > (9507) http://myriascreen.com/ > (9507) S(Nc1ccccc1)(c1cc(NC(C2CN(C)C(C2)=O)=O)ccc1)(=O)=O > (9507) (1-methyl-5-oxopyrrolidin-3-yl)-N-{3-[(phenylamino)sulfonyl]phenyl}carboxamide > (9507) 7 > (9507) 4 > (9507) 2 > (9507) -4.18643522262573 > (9507) 2.17810821533203 > (9507) 4 > (9507) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 33 0 0 0 0 0 0 0 0999 V2000 -2.2300 -1.9500 0.0000 C 0 0 0 0 0 0 -3.0900 -1.4500 0.0000 C 0 0 0 0 0 0 -3.0900 -0.4500 0.0000 C 0 0 0 0 0 0 -2.2300 0.0500 0.0000 C 0 0 0 0 0 0 -1.3600 -0.4500 0.0000 C 0 0 0 0 0 0 -1.3600 -1.4500 0.0000 C 0 0 0 0 0 0 -0.4100 -1.7600 0.0000 N 0 0 0 0 0 0 0.1800 -0.9500 0.0000 C 0 0 0 0 0 0 -0.4100 -0.1400 0.0000 C 0 0 0 0 0 0 0.4600 0.3600 0.0000 C 0 0 0 0 0 0 0.4600 1.3600 0.0000 C 0 0 0 0 0 0 -0.4100 1.8600 0.0000 C 0 0 0 0 0 0 -0.4100 2.8600 0.0000 C 0 0 0 0 0 0 -1.2800 3.3600 0.0000 C 0 0 0 0 0 0 -2.1400 2.8600 0.0000 C 0 0 0 0 0 0 -2.1400 1.8600 0.0000 C 0 0 0 0 0 0 -1.2800 1.3600 0.0000 C 0 0 0 0 0 0 -3.0100 3.3600 0.0000 Cl 0 0 0 0 0 0 -1.2800 4.3600 0.0000 Cl 0 0 0 0 0 0 1.3200 1.8600 0.0000 O 0 0 0 0 0 0 -1.2700 0.3600 0.0000 O 0 0 0 0 0 0 1.1800 -0.9500 0.0000 O 0 0 0 0 0 0 0.0900 -2.6300 0.0000 C 0 0 0 0 0 0 1.0900 -2.6300 0.0000 C 0 0 0 0 0 0 1.5900 -3.4900 0.0000 C 0 0 0 0 0 0 2.5900 -3.4900 0.0000 C 0 0 0 0 0 0 3.0900 -2.6300 0.0000 C 0 0 0 0 0 0 2.5900 -1.7600 0.0000 C 0 0 0 0 0 0 1.5900 -1.7600 0.0000 C 0 0 0 0 0 0 1.0900 -4.3600 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 1 0 7 23 1 0 8 9 1 0 8 22 2 0 9 10 1 0 9 21 1 0 10 11 1 0 11 12 1 0 11 20 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 18 1 0 16 17 2 0 23 24 1 0 24 25 2 0 24 29 1 0 25 26 1 0 25 30 1 0 26 27 2 0 27 28 1 0 28 29 2 0 M END > (9508) ST094753 > (9508) C23H16Cl2FNO3 > (9508) 444.288787841797 > (9508) > (9508) 119 > (9508) D > (9508) 10 > (9508) MyriaScreenII > (9508) http://myriascreen.com/ > (9508) c1cccc2c1N(C(C2(O)CC(=O)c1ccc(c(c1)Cl)Cl)=O)Cc1ccccc1F > (9508) 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-3-hydroxyindo lin-2-one > (9508) 4 > (9508) 4 > (9508) 6 > (9508) -5.42840051651001 > (9508) 5.28281021118164 > (9508) 3 > (9508) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 1.3000 0.3200 0.0000 S 0 0 0 0 0 0 0.4200 0.8300 0.0000 N 0 0 0 0 0 0 -0.4700 0.3100 0.0000 C 0 0 0 0 0 0 -0.4700 -0.6700 0.0000 C 0 0 0 0 0 0 -1.3200 -1.1900 0.0000 N 0 0 0 0 0 0 -2.1800 -0.6700 0.0000 C 0 0 0 0 0 0 -2.1800 0.3100 0.0000 C 0 0 0 0 0 0 -1.3200 0.8000 0.0000 C 0 0 0 0 0 0 1.8100 1.1900 0.0000 O 0 0 0 0 0 0 0.8100 -0.5400 0.0000 O 0 0 0 0 0 0 2.1800 -0.1700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 10 2 0 1 11 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 M END > (9509) ST094761 > (9509) C6H8N2O2S > (9509) 172.207794189453 > (9509) > (9509) 119 > (9509) E > (9509) 10 > (9509) MyriaScreenII > (9509) http://myriascreen.com/ > (9509) S(Nc1cnccc1)(=O)(=O)C > (9509) (methylsulfonyl)-3-pyridylamine > (9509) 4 > (9509) 4 > (9509) 0 > (9509) -2.38468027114868 > (9509) -0.870769679546356 > (9509) 2 > (9509) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 1 0 0 0 0 0999 V2000 -2.1700 0.2500 0.0000 C 0 0 1 0 0 0 -2.7300 0.5800 0.0000 H 0 0 0 0 0 0 -1.3000 -0.2600 0.0000 C 0 0 2 0 0 0 -0.7400 -0.5900 0.0000 H 0 0 0 0 0 0 -0.4400 0.2400 0.0000 N 0 0 0 0 0 0 0.4200 -0.2700 0.0000 C 0 0 0 0 0 0 0.4200 -1.2700 0.0000 O 0 0 0 0 0 0 1.3000 0.2300 0.0000 C 0 0 0 0 0 0 2.1500 -0.2700 0.0000 C 0 0 0 0 0 0 3.0300 0.2200 0.0000 C 0 0 0 0 0 0 3.0300 1.2200 0.0000 C 0 0 0 0 0 0 2.1500 1.7400 0.0000 C 0 0 0 0 0 0 1.2900 1.2400 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2600 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2600 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2600 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.7500 0.0000 O 0 0 0 0 0 0 -1.3000 1.7500 0.0000 O 0 0 0 0 0 0 1 2 1 1 1 3 1 0 1 17 1 0 1 18 1 0 3 4 1 1 3 5 1 0 3 14 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 2 0 18 20 1 0 M END > (9510) ST094763 > (9510) C14H17NO3 > (9510) 247.293914794922 > (9510) > (9510) 119 > (9510) F > (9510) 10 > (9510) MyriaScreenII > (9510) http://myriascreen.com/ > (9510) C(N[C@H]1[C@@H](C(=O)O)CCCC1)(=O)c1ccccc1 > (9510) (1S,2R)-2-(phenylcarbonylamino)cyclohexanecarboxylic acid > (9510) 4 > (9510) 4 > (9510) 1 > (9510) -3.82616806030273 > (9510) 3.12689065933228 > (9510) 3 > (9510) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.6000 0.0700 0.0000 N 0 0 0 0 0 0 0.2800 0.5800 0.0000 C 0 0 0 0 0 0 1.1600 0.0700 0.0000 C 0 0 0 0 0 0 1.1600 -0.9200 0.0000 C 0 0 0 0 0 0 0.2800 -1.4400 0.0000 N 0 0 0 0 0 0 -0.6000 -0.9200 0.0000 C 0 0 0 0 0 0 -1.5400 -1.2400 0.0000 C 0 0 0 0 0 0 -2.1100 -0.4100 0.0000 C 0 0 0 0 0 0 -1.5400 0.3800 0.0000 N 0 0 0 0 0 0 -3.0900 -0.4000 0.0000 C 0 0 0 0 0 0 -3.6500 -1.2500 0.0000 O 0 0 0 0 0 0 -3.5200 0.4800 0.0000 N 0 0 0 0 0 0 2.0400 -1.4100 0.0000 C 0 0 0 0 0 0 2.1800 -2.4000 0.0000 S 0 0 0 0 0 0 3.1900 -2.5600 0.0000 C 0 0 0 0 0 0 3.6500 -1.6400 0.0000 C 0 0 0 0 0 0 2.8900 -0.9700 0.0000 C 0 0 0 0 0 0 0.2800 1.5800 0.0000 C 0 0 0 0 0 0 1.2700 1.5800 0.0000 F 0 0 0 0 0 0 0.2800 2.5600 0.0000 F 0 0 0 0 0 0 -0.7200 1.5800 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 2 0 4 13 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 12 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 18 20 1 0 18 21 1 0 M END > (9511) ST094771 > (9511) C12H7F3N4OS > (9511) 312.275146484375 > (9511) > (9511) 119 > (9511) G > (9511) 10 > (9511) MyriaScreenII > (9511) http://myriascreen.com/ > (9511) n12c(cc(nc1cc(n2)C(=O)N)c1sccc1)C(F)(F)F > (9511) 5-(2-thienyl)-7-(trifluoromethyl)-8-hydropyrazolo[1,5-a]pyrimidine-2-carboxami de > (9511) 5 > (9511) 4 > (9511) 2 > (9511) -3.59441232681274 > (9511) 1.99076199531555 > (9511) 1 > (9511) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -1.6500 0.6900 0.0000 N 0 0 0 0 0 0 -2.6400 0.7000 0.0000 C 0 0 0 0 0 0 -3.1400 -0.1700 0.0000 C 0 0 0 0 0 0 -2.6300 -1.0500 0.0000 C 0 0 0 0 0 0 -1.6200 -1.0500 0.0000 N 0 0 0 0 0 0 -1.1500 -0.2000 0.0000 C 0 0 0 0 0 0 -0.1600 0.0200 0.0000 C 0 0 0 0 0 0 -0.0800 1.0100 0.0000 C 0 0 0 0 0 0 -0.9800 1.4100 0.0000 N 0 0 0 0 0 0 0.8000 1.5100 0.0000 C 0 0 0 0 0 0 1.6600 1.0100 0.0000 N 0 0 0 0 0 0 2.6600 1.0100 0.0000 C 0 0 0 0 0 0 3.1500 1.8700 0.0000 C 0 0 0 0 0 0 4.1500 1.9600 0.0000 S 0 0 0 0 0 0 4.3700 2.9800 0.0000 C 0 0 0 0 0 0 3.5000 3.4700 0.0000 C 0 0 0 0 0 0 2.7500 2.8300 0.0000 C 0 0 0 0 0 0 0.8000 2.5100 0.0000 O 0 0 0 0 0 0 -3.1400 -1.9100 0.0000 C 0 0 0 0 0 0 -2.7600 -2.8200 0.0000 S 0 0 0 0 0 0 -3.5400 -3.4700 0.0000 C 0 0 0 0 0 0 -4.3700 -2.9500 0.0000 C 0 0 0 0 0 0 -4.1200 -1.9800 0.0000 C 0 0 0 0 0 0 -3.1300 1.5500 0.0000 C 0 0 0 0 0 0 -3.6300 2.4200 0.0000 Cl 0 0 0 0 0 0 -2.2600 2.0500 0.0000 F 0 0 0 0 0 0 -4.0000 1.0500 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 1 0 2 3 2 0 2 24 1 0 3 4 1 0 4 5 2 0 4 19 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 19 20 1 0 19 23 2 0 20 21 1 0 21 22 2 0 22 23 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > (9512) ST094773 > (9512) C17H11ClF2N4OS2 > (9512) 424.882202148438 > (9512) > (9512) 119 > (9512) H > (9512) 10 > (9512) MyriaScreenII > (9512) http://myriascreen.com/ > (9512) n12c(cc(nc1cc(n2)C(NCc1sccc1)=O)c1sccc1)C(Cl)(F)F > (9512) [7-(chlorodifluoromethyl)-5-(2-thienyl)(8-hydropyrazolo[1,5-a]pyrimidin-2-yl)] -N-(2-thienylmethyl)carboxamide > (9512) 5 > (9512) 4 > (9512) 5 > (9512) -5.11906814575195 > (9512) 4.8930401802063 > (9512) 1 > (9512) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.3000 1.1800 0.0000 N 0 0 0 0 0 0 -1.2800 1.1800 0.0000 C 0 0 0 0 0 0 -1.7900 0.3100 0.0000 C 0 0 0 0 0 0 -1.2700 -0.5700 0.0000 C 0 0 0 0 0 0 -0.2700 -0.5700 0.0000 N 0 0 0 0 0 0 0.2100 0.2800 0.0000 C 0 0 0 0 0 0 1.2000 0.5000 0.0000 C 0 0 0 0 0 0 1.2700 1.4900 0.0000 C 0 0 0 0 0 0 0.3800 1.8900 0.0000 N 0 0 0 0 0 0 2.1600 1.9900 0.0000 C 0 0 0 0 0 0 2.1600 3.0000 0.0000 O 0 0 0 0 0 0 3.0200 1.4900 0.0000 N 0 0 0 0 0 0 -1.7900 -1.4300 0.0000 C 0 0 0 0 0 0 -1.4000 -2.3400 0.0000 O 0 0 0 0 0 0 -2.1900 -3.0000 0.0000 C 0 0 0 0 0 0 -3.0200 -2.4700 0.0000 C 0 0 0 0 0 0 -2.7700 -1.5000 0.0000 C 0 0 0 0 0 0 -1.7700 2.0400 0.0000 C 0 0 0 0 0 0 -2.2800 2.9100 0.0000 Cl 0 0 0 0 0 0 -0.9100 2.5400 0.0000 F 0 0 0 0 0 0 -2.6500 1.5300 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 2 0 4 13 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 12 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 18 20 1 0 18 21 1 0 M END > (9513) ST094774 > (9513) C12H7ClF2N4O2 > (9513) 312.662841796875 > (9513) > (9513) 119 > (9513) A > (9513) 11 > (9513) MyriaScreenII > (9513) http://myriascreen.com/ > (9513) n12c(cc(nc1cc(n2)C(=O)N)c1occc1)C(Cl)(F)F > (9513) 7-(chlorodifluoromethyl)-5-(2-furyl)-8-hydropyrazolo[1,5-a]pyrimidine-2-carbox amide > (9513) 6 > (9513) 4 > (9513) 3 > (9513) -3.56800389289856 > (9513) 1.94239258766174 > (9513) 2 > (9513) 2 $$$$ 12131116032D http://www.chemnavigator.com 35 40 0 0 0 0 0 0 0 0999 V2000 -0.6400 -0.8900 0.0000 C 0 0 0 0 0 0 -1.0400 0.0000 0.0000 C 0 0 0 0 0 0 -0.3100 0.6600 0.0000 C 0 0 0 0 0 0 -0.7100 1.6100 0.0000 C 0 0 0 0 0 0 -1.7300 1.5000 0.0000 N 0 0 0 0 0 0 -1.9400 0.5000 0.0000 C 0 0 0 0 0 0 -2.8300 -0.0100 0.0000 O 0 0 0 0 0 0 -2.2400 2.3900 0.0000 C 0 0 0 0 0 0 -3.2700 2.3900 0.0000 C 0 0 0 0 0 0 -3.7800 3.2800 0.0000 C 0 0 0 0 0 0 -3.2700 4.1700 0.0000 C 0 0 0 0 0 0 -2.2400 4.1700 0.0000 C 0 0 0 0 0 0 -1.7300 3.2800 0.0000 C 0 0 0 0 0 0 -0.2000 2.5100 0.0000 O 0 0 0 0 0 0 0.5400 0.1700 0.0000 C 0 0 0 0 0 0 0.3300 -0.7900 0.0000 N 0 0 0 0 0 0 1.3800 0.6600 0.0000 C 0 0 0 0 0 0 2.2300 0.1700 0.0000 C 0 0 0 0 0 0 -0.0700 -1.6800 0.0000 C 0 0 0 0 0 0 -0.6400 -2.4700 0.0000 N 0 0 0 0 0 0 -1.5700 -2.1700 0.0000 C 0 0 0 0 0 0 -1.5700 -1.1900 0.0000 C 0 0 0 0 0 0 -2.4200 -0.7000 0.0000 C 0 0 0 0 0 0 -3.2700 -1.1900 0.0000 C 0 0 0 0 0 0 -3.2700 -2.1700 0.0000 C 0 0 0 0 0 0 -2.4200 -2.6600 0.0000 C 0 0 0 0 0 0 -0.1500 -3.3200 0.0000 C 0 0 0 0 0 0 0.8300 -3.3200 0.0000 C 0 0 0 0 0 0 1.3200 -2.4700 0.0000 C 0 0 0 0 0 0 2.3000 -2.4700 0.0000 C 0 0 0 0 0 0 2.7900 -3.3200 0.0000 C 0 0 0 0 0 0 3.7800 -3.3200 0.0000 F 0 0 0 0 0 0 2.3000 -4.1700 0.0000 C 0 0 0 0 0 0 1.3200 -4.1700 0.0000 C 0 0 0 0 0 0 1.1300 -1.6800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 19 1 0 1 22 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 14 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 15 16 1 0 15 17 1 0 17 18 1 0 19 20 1 0 19 35 2 0 20 21 1 0 20 27 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 27 28 1 0 28 29 2 0 28 34 1 0 29 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 M END > (9514) ST094779 > (9514) C28H24FN3O3 > (9514) 469.515380859375 > (9514) > (9514) 119 > (9514) B > (9514) 11 > (9514) MyriaScreenII > (9514) http://myriascreen.com/ > (9514) N1(C(C2C3(C(N(Cc4ccc(F)cc4)c4c3cccc4)=O)NC(CC)C2C1=O)=O)c1ccccc1 > (9514) 4-ethyl-9-[(4-fluorophenyl)methyl]-2-phenylspiro[2,4,5,6,3a,6a-hexahydro-2,5-d iazapentalene-6,3'-indoline]-1,3,10-trione > (9514) 6 > (9514) 3 > (9514) 2 > (9514) -6.06890821456909 > (9514) 6.41093587875366 > (9514) 3 > (9514) 1 $$$$ 12131116032D http://www.chemnavigator.com 35 40 0 0 0 0 0 0 0 0999 V2000 -0.6300 -1.3300 0.0000 C 0 0 0 0 0 0 -1.0300 -0.4400 0.0000 C 0 0 0 0 0 0 -0.3100 0.2200 0.0000 C 0 0 0 0 0 0 -0.7000 1.1700 0.0000 C 0 0 0 0 0 0 -1.7200 1.0600 0.0000 N 0 0 0 0 0 0 -1.9300 0.0600 0.0000 C 0 0 0 0 0 0 -2.8200 -0.4600 0.0000 O 0 0 0 0 0 0 -2.2300 1.9500 0.0000 C 0 0 0 0 0 0 -1.7200 2.8300 0.0000 C 0 0 0 0 0 0 -2.2300 3.7200 0.0000 C 0 0 0 0 0 0 -3.2600 3.7200 0.0000 C 0 0 0 0 0 0 -3.7700 2.8300 0.0000 C 0 0 0 0 0 0 -3.2600 1.9500 0.0000 C 0 0 0 0 0 0 -3.7700 4.6100 0.0000 Cl 0 0 0 0 0 0 -0.1900 2.0600 0.0000 O 0 0 0 0 0 0 0.5400 -0.2800 0.0000 C 0 0 0 0 0 0 0.3300 -1.2300 0.0000 N 0 0 0 0 0 0 1.3800 0.2200 0.0000 C 0 0 0 0 0 0 -0.0600 -2.1200 0.0000 C 0 0 0 0 0 0 -0.6300 -2.9100 0.0000 N 0 0 0 0 0 0 -1.5600 -2.6100 0.0000 C 0 0 0 0 0 0 -1.5600 -1.6400 0.0000 C 0 0 0 0 0 0 -2.4100 -1.1500 0.0000 C 0 0 0 0 0 0 -3.2600 -1.6400 0.0000 C 0 0 0 0 0 0 -3.2600 -2.6100 0.0000 C 0 0 0 0 0 0 -2.4100 -3.1000 0.0000 C 0 0 0 0 0 0 -0.1500 -3.7600 0.0000 C 0 0 0 0 0 0 0.8300 -3.7600 0.0000 C 0 0 0 0 0 0 1.3200 -4.6100 0.0000 C 0 0 0 0 0 0 2.3000 -4.6100 0.0000 C 0 0 0 0 0 0 2.7900 -3.7600 0.0000 C 0 0 0 0 0 0 3.7700 -3.7600 0.0000 F 0 0 0 0 0 0 2.3000 -2.9100 0.0000 C 0 0 0 0 0 0 1.3200 -2.9100 0.0000 C 0 0 0 0 0 0 1.1300 -2.1200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 19 1 0 1 22 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 15 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 16 17 1 0 16 18 1 0 19 20 1 0 19 35 2 0 20 21 1 0 20 27 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 27 28 1 0 28 29 1 0 28 34 2 0 29 30 2 0 30 31 1 0 31 32 1 0 31 33 2 0 33 34 1 0 M END > (9515) ST094780 > (9515) C27H21ClFN3O3 > (9515) 489.933258056641 > (9515) > (9515) 119 > (9515) C > (9515) 11 > (9515) MyriaScreenII > (9515) http://myriascreen.com/ > (9515) N1(C(C2C3(C(N(Cc4ccc(cc4)F)c4c3cccc4)=O)NC(C)C2C1=O)=O)c1ccc(Cl)cc1 > (9515) 2-(4-chlorophenyl)-9-[(4-fluorophenyl)methyl]-4-methylspiro[2,4,5,6,3a,6a-hexa hydro-2,5-diazapentalene-6,3'-indoline]-1,3,10-trione > (9515) 6 > (9515) 3 > (9515) 1 > (9515) -6.10294818878174 > (9515) 6.53423166275024 > (9515) 3 > (9515) 1 $$$$ 12131116032D http://www.chemnavigator.com 35 40 0 0 0 0 0 0 0 0999 V2000 0.1300 -0.4500 0.0000 C 0 0 0 0 0 0 -0.2600 0.4500 0.0000 C 0 0 0 0 0 0 0.4600 1.1000 0.0000 C 0 0 0 0 0 0 0.0600 2.0500 0.0000 C 0 0 0 0 0 0 -0.9500 1.9500 0.0000 N 0 0 0 0 0 0 -1.1700 0.9400 0.0000 C 0 0 0 0 0 0 -2.0600 0.4300 0.0000 O 0 0 0 0 0 0 -1.4700 2.8300 0.0000 C 0 0 0 0 0 0 -2.4900 2.8300 0.0000 C 0 0 0 0 0 0 -3.0000 1.9500 0.0000 C 0 0 0 0 0 0 -4.0300 1.9500 0.0000 C 0 0 0 0 0 0 -4.5400 2.8300 0.0000 C 0 0 0 0 0 0 -4.0300 3.7200 0.0000 C 0 0 0 0 0 0 -3.0000 3.7200 0.0000 C 0 0 0 0 0 0 0.5800 2.9500 0.0000 O 0 0 0 0 0 0 1.3100 0.6100 0.0000 C 0 0 0 0 0 0 1.1000 -0.3400 0.0000 N 0 0 0 0 0 0 2.1500 1.1000 0.0000 C 0 0 0 0 0 0 0.7100 -1.2400 0.0000 C 0 0 0 0 0 0 0.1300 -2.0300 0.0000 N 0 0 0 0 0 0 -0.8000 -1.7200 0.0000 C 0 0 0 0 0 0 -0.8000 -0.7500 0.0000 C 0 0 0 0 0 0 -1.6400 -0.2600 0.0000 C 0 0 0 0 0 0 -2.4900 -0.7500 0.0000 C 0 0 0 0 0 0 -2.4900 -1.7200 0.0000 C 0 0 0 0 0 0 -1.6400 -2.2100 0.0000 C 0 0 0 0 0 0 0.6200 -2.8700 0.0000 C 0 0 0 0 0 0 1.6000 -2.8700 0.0000 C 0 0 0 0 0 0 2.0900 -3.7200 0.0000 C 0 0 0 0 0 0 3.0700 -3.7200 0.0000 C 0 0 0 0 0 0 3.5600 -2.8700 0.0000 C 0 0 0 0 0 0 4.5400 -2.8700 0.0000 F 0 0 0 0 0 0 3.0700 -2.0300 0.0000 C 0 0 0 0 0 0 2.0900 -2.0300 0.0000 C 0 0 0 0 0 0 1.9000 -1.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 19 1 0 1 22 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 15 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 16 17 1 0 16 18 1 0 19 20 1 0 19 35 2 0 20 21 1 0 20 27 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 27 28 1 0 28 29 1 0 28 34 2 0 29 30 2 0 30 31 1 0 31 32 1 0 31 33 2 0 33 34 1 0 M END > (9516) ST094781 > (9516) C28H24FN3O3 > (9516) 469.515380859375 > (9516) > (9516) 119 > (9516) D > (9516) 11 > (9516) MyriaScreenII > (9516) http://myriascreen.com/ > (9516) N1(C(C2C3(C(N(Cc4ccc(cc4)F)c4c3cccc4)=O)NC(C)C2C1=O)=O)Cc1ccccc1 > (9516) 9-[(4-fluorophenyl)methyl]-4-methyl-2-benzylspiro[2,4,5,6,3a,6a-hexahydro-2,5- diazapentalene-6,3'-indoline]-1,3,10-trione > (9516) 6 > (9516) 3 > (9516) 2 > (9516) -6.00698661804199 > (9516) 6.2106294631958 > (9516) 3 > (9516) 1 $$$$ 12131116032D http://www.chemnavigator.com 38 43 0 0 0 0 0 0 0 0999 V2000 0.1300 -0.4500 0.0000 C 0 0 0 0 0 0 -0.2600 0.4500 0.0000 C 0 0 0 0 0 0 0.4600 1.1100 0.0000 C 0 0 0 0 0 0 0.0600 2.0600 0.0000 C 0 0 0 0 0 0 -0.9600 1.9500 0.0000 N 0 0 0 0 0 0 -1.1700 0.9500 0.0000 C 0 0 0 0 0 0 -2.0600 0.4300 0.0000 O 0 0 0 0 0 0 -1.4700 2.8400 0.0000 C 0 0 0 0 0 0 -2.5000 2.8400 0.0000 C 0 0 0 0 0 0 -3.0100 3.7200 0.0000 C 0 0 0 0 0 0 -4.0300 3.7300 0.0000 C 0 0 0 0 0 0 -4.5500 2.8400 0.0000 C 0 0 0 0 0 0 -4.0300 1.9500 0.0000 C 0 0 0 0 0 0 -3.0100 1.9500 0.0000 C 0 0 0 0 0 0 0.5800 2.9500 0.0000 O 0 0 0 0 0 0 1.3100 0.6100 0.0000 C 0 0 0 0 0 0 1.1100 -0.3400 0.0000 N 0 0 0 0 0 0 2.1600 1.1100 0.0000 C 0 0 0 0 0 0 3.0100 0.6100 0.0000 C 0 0 0 0 0 0 3.8500 1.1100 0.0000 C 0 0 0 0 0 0 3.0100 -0.3700 0.0000 C 0 0 0 0 0 0 0.7100 -1.2400 0.0000 C 0 0 0 0 0 0 0.1300 -2.0300 0.0000 N 0 0 0 0 0 0 -0.8000 -1.7300 0.0000 C 0 0 0 0 0 0 -0.8000 -0.7500 0.0000 C 0 0 0 0 0 0 -1.6500 -0.2600 0.0000 C 0 0 0 0 0 0 -2.5000 -0.7500 0.0000 C 0 0 0 0 0 0 -2.5000 -1.7300 0.0000 C 0 0 0 0 0 0 -1.6500 -2.2200 0.0000 C 0 0 0 0 0 0 0.6200 -2.8800 0.0000 C 0 0 0 0 0 0 1.6000 -2.8800 0.0000 C 0 0 0 0 0 0 2.0900 -3.7300 0.0000 C 0 0 0 0 0 0 3.0700 -3.7300 0.0000 C 0 0 0 0 0 0 3.5600 -2.8800 0.0000 C 0 0 0 0 0 0 4.5500 -2.8800 0.0000 F 0 0 0 0 0 0 3.0700 -2.0300 0.0000 C 0 0 0 0 0 0 2.0900 -2.0300 0.0000 C 0 0 0 0 0 0 1.9000 -1.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 22 1 0 1 25 1 0 2 3 1 0 2 6 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 15 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 22 23 1 0 22 38 2 0 23 24 1 0 23 30 1 0 24 25 2 0 24 29 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 30 31 1 0 31 32 1 0 31 37 2 0 32 33 2 0 33 34 1 0 34 35 1 0 34 36 2 0 36 37 1 0 M END > (9517) ST094782 > (9517) C31H30FN3O3 > (9517) 511.596008300781 > (9517) > (9517) 119 > (9517) E > (9517) 11 > (9517) MyriaScreenII > (9517) http://myriascreen.com/ > (9517) N1(C(C2C3(C(N(Cc4ccc(cc4)F)c4c3cccc4)=O)NC(CC(C)C)C2C1=O)=O)Cc1ccccc1 > (9517) 9-[(4-fluorophenyl)methyl]-4-(2-methylpropyl)-2-benzylspiro[2,4,5,6,3a,6a-hexa hydro-2,5-diazapentalene-6,3'-indoline]-1,3,10-trione > (9517) 6 > (9517) 2 > (9517) 4 > (9517) -6.69992637634277 > (9517) 7.70179557800293 > (9517) 3 > (9517) 1 $$$$ 12131116032D http://www.chemnavigator.com 31 34 0 0 0 0 0 0 0 0999 V2000 -0.3100 -0.0100 0.0000 C 0 0 0 0 0 0 0.6400 0.3000 0.0000 C 0 0 0 0 0 0 1.1400 1.1700 0.0000 C 0 0 0 0 0 0 0.6400 2.0300 0.0000 S 0 0 0 0 0 0 0.1400 2.9000 0.0000 C 0 0 0 0 0 0 -0.8600 2.9000 0.0000 C 0 0 0 0 0 0 -1.3600 3.7700 0.0000 C 0 0 0 0 0 0 -2.3600 3.7700 0.0000 C 0 0 0 0 0 0 -2.8600 2.9000 0.0000 C 0 0 0 0 0 0 -2.3600 2.0300 0.0000 C 0 0 0 0 0 0 -1.3600 2.0300 0.0000 C 0 0 0 0 0 0 -0.2200 1.5300 0.0000 O 0 0 0 0 0 0 1.5100 2.5300 0.0000 O 0 0 0 0 0 0 1.2300 -0.5100 0.0000 N 0 0 0 0 0 0 2.2300 -0.5100 0.0000 C 0 0 0 0 0 0 2.8200 -1.3200 0.0000 C 0 0 0 0 0 0 3.7700 -1.0100 0.0000 N 0 0 0 0 0 0 3.7700 -0.0100 0.0000 O 0 0 0 0 0 0 2.8200 0.3000 0.0000 N 0 0 0 0 0 0 2.3200 -2.1800 0.0000 N 0 0 0 0 0 0 2.7300 -3.1000 0.0000 C 0 0 0 0 0 0 1.9800 -3.7700 0.0000 C 0 0 0 0 0 0 1.1200 -3.2700 0.0000 C 0 0 0 0 0 0 1.3200 -2.2900 0.0000 C 0 0 0 0 0 0 0.6400 -1.3200 0.0000 N 0 0 0 0 0 0 -0.3100 -1.0100 0.0000 N 0 0 0 0 0 0 -1.1700 0.4900 0.0000 C 0 0 0 0 0 0 -2.0400 -0.0100 0.0000 O 0 0 0 0 0 0 -2.9000 0.4900 0.0000 C 0 0 0 0 0 0 -3.7700 -0.0100 0.0000 C 0 0 0 0 0 0 -1.1700 0.8500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 26 1 0 1 27 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 1 0 4 12 2 0 4 13 2 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 14 15 1 0 14 25 1 0 15 16 1 0 15 19 2 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 1 0 20 21 1 0 20 24 1 0 21 22 2 0 22 23 1 0 23 24 2 0 25 26 2 0 27 28 1 0 27 31 2 0 28 29 1 0 29 30 1 0 M END > (9518) ST094783 > (9518) C19H18N6O5S > (9518) 442.455352783203 > (9518) > (9518) 119 > (9518) F > (9518) 11 > (9518) MyriaScreenII > (9518) http://myriascreen.com/ > (9518) c1(nnn(c1CS(=O)(Cc1ccccc1)=O)c1nonc1n1cccc1)C(OCC)=O > (9518) ethyl 5-{[benzylsulfonyl]methyl}-1-(4-pyrrolyl(1,2,5-oxadiazol-3-yl))-1,2,3-tr iazole-4-carboxylate > (9518) 11 > (9518) 4 > (9518) 6 > (9518) -4.33725452423096 > (9518) 1.376011967659 > (9518) 5 > (9518) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 4.9600 -1.8800 0.0000 C 0 0 0 0 0 0 4.4900 -2.7800 0.0000 C 0 0 0 0 0 0 3.5000 -2.5900 0.0000 S 0 0 0 0 0 0 3.3700 -1.5900 0.0000 C 0 0 0 0 0 0 4.2500 -1.1700 0.0000 C 0 0 0 0 0 0 2.5100 -1.1000 0.0000 C 0 0 0 0 0 0 2.5100 -0.1100 0.0000 C 0 0 0 0 0 0 1.6400 0.4000 0.0000 C 0 0 0 0 0 0 1.6400 1.3800 0.0000 C 0 0 0 0 0 0 2.6400 1.3800 0.0000 F 0 0 0 0 0 0 1.6400 2.3800 0.0000 F 0 0 0 0 0 0 0.6800 1.3800 0.0000 F 0 0 0 0 0 0 0.8100 -0.1100 0.0000 N 0 0 0 0 0 0 0.8100 -1.1000 0.0000 C 0 0 0 0 0 0 -0.1300 -1.4100 0.0000 C 0 0 0 0 0 0 -0.7000 -0.5900 0.0000 C 0 0 0 0 0 0 -1.7000 -0.5900 0.0000 C 0 0 0 0 0 0 -2.2100 0.2800 0.0000 N 0 0 0 0 0 0 -3.2300 0.2800 0.0000 C 0 0 0 0 0 0 -3.7400 1.1700 0.0000 C 0 0 0 0 0 0 -3.3200 2.1000 0.0000 C 0 0 0 0 0 0 -4.0800 2.7800 0.0000 C 0 0 0 0 0 0 -4.9600 2.2700 0.0000 C 0 0 0 0 0 0 -4.7500 1.2700 0.0000 S 0 0 0 0 0 0 -2.2100 -1.4500 0.0000 O 0 0 0 0 0 0 -0.1300 0.2000 0.0000 N 0 0 0 0 0 0 1.6400 -1.6100 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 27 2 0 7 8 2 0 8 9 1 0 8 13 1 0 9 10 1 0 9 11 1 0 9 12 1 0 13 14 1 0 13 26 1 0 14 15 2 0 14 27 1 0 15 16 1 0 16 17 1 0 16 26 2 0 17 18 1 0 17 25 2 0 18 19 1 0 19 20 1 0 20 21 2 0 20 24 1 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (9519) ST094785 > (9519) C17H11F3N4OS2 > (9519) 408.427917480469 > (9519) > (9519) 119 > (9519) G > (9519) 11 > (9519) MyriaScreenII > (9519) http://myriascreen.com/ > (9519) c1cc(c2nc3n(c(c2)C(F)(F)F)nc(C(=O)NCc2cccs2)c3)sc1 > (9519) N-(2-thienylmethyl)[5-(2-thienyl)-7-(trifluoromethyl)(8-hydropyrazolo[1,5-a]py rimidin-2-yl)]carboxamide > (9519) 5 > (9519) 4 > (9519) 4 > (9519) -4.89885759353638 > (9519) 4.41498899459839 > (9519) 1 > (9519) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -2.2800 -0.6500 0.0000 C 0 0 0 0 0 0 -3.0600 -1.2100 0.0000 N 0 0 0 0 0 0 -3.8600 -0.6500 0.0000 C 0 0 0 0 0 0 -3.5600 0.3000 0.0000 N 0 0 0 0 0 0 -2.5800 0.3000 0.0000 N 0 0 0 0 0 0 -1.3400 -0.9200 0.0000 C 0 0 0 0 0 0 -0.4100 -0.1000 0.0000 N 0 0 0 0 0 0 0.4400 0.4100 0.0000 C 0 0 0 0 0 0 1.2900 -0.0800 0.0000 C 0 0 0 0 0 0 2.1400 0.4100 0.0000 C 0 0 0 0 0 0 2.1700 1.3900 0.0000 C 0 0 0 0 0 0 1.2900 1.9000 0.0000 C 0 0 0 0 0 0 0.4400 1.3900 0.0000 C 0 0 0 0 0 0 3.0100 1.8800 0.0000 C 0 0 0 0 0 0 3.8600 1.3900 0.0000 C 0 0 0 0 0 0 3.8600 0.4000 0.0000 C 0 0 0 0 0 0 3.0100 -0.1000 0.0000 C 0 0 0 0 0 0 -1.1300 -1.9000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 6 1 0 2 3 2 0 3 4 1 0 4 5 1 0 6 7 1 0 6 18 2 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 10 17 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (9520) ST094787 > (9520) C13H10N4O > (9520) 238.248764038086 > (9520) > (9520) 119 > (9520) H > (9520) 11 > (9520) MyriaScreenII > (9520) http://myriascreen.com/ > (9520) c1(nc[nH]n1)C(Nc1cc2ccccc2cc1)=O > (9520) 1H-1,2,4-triazol-3-yl-N-(2-naphthyl)carboxamide > (9520) 5 > (9520) 4 > (9520) 1 > (9520) -3.3466784954071 > (9520) 1.54274034500122 > (9520) 1 > (9520) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 -4.7300 9.6400 0.0000 O 0 0 0 0 0 0 -4.1400 9.3100 0.0000 C 0 0 0 0 0 0 -4.1800 8.3500 0.0000 C 0 0 0 0 0 0 -3.3700 7.8400 0.0000 C 0 0 0 0 0 0 -2.5200 8.2900 0.0000 C 0 0 0 0 0 0 -1.7200 7.7800 0.0000 C 0 0 0 0 0 0 -1.7500 6.8200 0.0000 C 0 0 0 0 0 0 -2.6000 6.3800 0.0000 C 0 0 0 0 0 0 -3.4100 6.8900 0.0000 C 0 0 0 0 0 0 -0.9500 6.3100 0.0000 C 0 0 0 0 0 0 -0.1000 6.7500 0.0000 C 0 0 0 0 0 0 -0.0600 7.7100 0.0000 C 0 0 0 0 0 0 -0.8700 8.2200 0.0000 C 0 0 0 0 0 0 0.8900 6.1300 0.0000 C 0 0 0 0 0 0 0.8400 4.9600 0.0000 C 0 0 0 0 0 0 -0.0100 4.5200 0.0000 C 0 0 0 0 0 0 1.6600 6.5300 0.0000 C 0 0 0 0 0 0 2.4600 6.0200 0.0000 C 0 0 0 0 0 0 3.4600 6.5200 0.0000 C 0 0 0 0 0 0 4.3600 5.9700 0.0000 C 0 0 0 0 0 0 4.3200 4.9500 0.0000 C 0 0 0 0 0 0 3.5400 5.5000 0.0000 C 0 0 0 0 0 0 4.2400 4.0100 0.0000 C 0 0 0 0 0 0 5.1900 6.4300 0.0000 C 0 0 0 0 0 0 1.9400 7.4400 0.0000 C 0 0 0 0 0 0 0.7400 7.2000 0.0000 C 0 0 0 0 0 0 -2.4800 9.2400 0.0000 C 0 0 0 0 0 0 -3.2900 9.7500 0.0000 C 0 0 0 0 0 0 -1.6800 8.7300 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 28 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 27 1 0 5 29 1 0 6 7 1 0 6 13 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 14 1 0 11 26 1 0 12 13 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 17 25 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 24 1 0 21 22 1 0 21 23 1 0 27 28 1 0 M END > (9521) S486760 > (9521) C28H42O > (9521) 394.640869140625 > (9521) > (9521) 120 > (9521) A > (9521) 2 > (9521) MyriaScreenII > (9521) http://myriascreen.com/ > (9521) O=C1C=C2C(C3C(=CC2)C2C(CC3)(C(CC2)C(\C=C\C(C(C)C)C)C)C)(CC1)C > (9521) 14-((2E)(1R,4R)-1,4,5-trimethylhex-2-enyl)(2R,15R)-2,15-dimethyltetracyclo[8.7 .0.0<2,7>.0<11,15>]heptadeca-6,9-dien-5-one > (9521) 1 > (9521) 3 > (9521) 4 > (9521) -7.24950170516968 > (9521) 10.5488004684448 > (9521) 1 > (9521) 0 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 1 0 0 0 0 0999 V2000 -3.9500 -2.6300 0.0000 O 0 0 0 0 0 0 -3.1900 -2.1800 0.0000 C 0 0 0 0 0 0 -2.3300 -2.6800 0.0000 C 0 0 0 0 0 0 -1.4700 -2.1800 0.0000 C 0 0 1 0 0 0 -1.4700 -3.0500 0.0000 H 0 0 0 0 0 0 -1.4700 -1.1900 0.0000 C 0 0 0 0 0 0 -0.6200 -0.7000 0.0000 C 0 0 0 0 0 0 0.2400 -1.1900 0.0000 C 0 0 0 0 0 0 0.2400 -2.1800 0.0000 C 0 0 0 0 0 0 -0.6200 -2.6800 0.0000 C 0 0 0 0 0 0 1.1000 -0.7000 0.0000 C 0 0 0 0 0 0 1.1000 0.2900 0.0000 C 0 0 2 0 0 0 1.1000 1.0300 0.0000 H 0 0 0 0 0 0 0.2400 0.7900 0.0000 C 0 0 0 0 0 0 -0.6200 0.2900 0.0000 C 0 0 0 0 0 0 1.9600 0.7900 0.0000 C 0 0 2 0 0 0 1.9600 -0.4000 0.0000 H 0 0 0 0 0 0 2.8100 0.2900 0.0000 C 0 0 0 0 0 0 2.8100 -0.7000 0.0000 C 0 0 0 0 0 0 1.9600 -1.1900 0.0000 C 0 0 0 0 0 0 3.9500 0.9500 0.0000 C 0 0 0 0 0 0 3.9500 1.8300 0.0000 C 0 0 0 0 0 0 1.9600 1.8300 0.0000 C 0 0 0 0 0 0 1.9200 2.7500 0.0000 C 0 0 0 0 0 0 2.5800 3.4800 0.0000 C 0 0 0 0 0 0 1.1900 3.4200 0.0000 C 0 0 0 0 0 0 3.5000 -0.1000 0.0000 C 0 0 0 0 0 0 1.1000 -1.5700 0.0000 C 0 0 0 0 0 0 0.2400 -0.2100 0.0000 C 0 0 0 0 0 0 -2.3300 -0.7000 0.0000 C 0 0 0 0 0 0 -3.1900 -1.1900 0.0000 C 0 0 0 0 0 0 -1.4700 -0.2100 0.0000 C 0 0 0 0 0 0 -1.9000 -3.4300 0.0000 C 0 0 0 0 0 0 -2.7900 -3.4700 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 31 1 0 4 3 1 0 3 33 1 0 3 34 1 0 4 5 1 6 4 6 1 0 4 10 1 0 6 7 1 0 6 30 1 0 6 32 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 11 1 0 8 29 1 0 9 10 1 0 12 11 1 0 11 20 1 0 11 28 1 0 12 13 1 1 12 14 1 0 12 16 1 0 14 15 1 0 16 17 1 6 16 18 1 0 16 23 1 0 18 19 1 0 18 21 1 0 18 27 1 0 19 20 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 30 31 1 0 M END > (9522) S486892 > (9522) C30H50O > (9522) 426.726409912109 > (9522) > (9522) 120 > (9522) B > (9522) 2 > (9522) MyriaScreenII > (9522) http://myriascreen.com/ > (9522) O=C1C([C@H]2C(C3C(CC2)(C2([C@H](CC3)[C@@H]3C(CC2)(CCC3[C@H](C)C)C)C)C)(CC1)C)(C)C > (9522) (8S,1R,2R,9R,10R,14R,19R)-1,2,5,14,18,18-hexamethyl-8-(methylethyl)pentacyclo[ 11.8.0.0<2,10>.0<5,9>.0<14,19>]henicosan-17-one > (9522) 1 > (9522) 3 > (9522) 0 > (9522) -7.91620349884033 > (9522) 12.2228708267212 > (9522) 1 > (9522) 0 $$$$ 12131116032D http://www.chemnavigator.com 33 36 0 0 0 0 0 0 0 0999 V2000 -5.8600 -2.5700 0.0000 O 0 0 0 0 0 0 -5.1200 -2.1400 0.0000 C 0 0 0 0 0 0 -4.2800 -2.6200 0.0000 O 0 0 0 0 0 0 -3.5200 -2.1800 0.0000 C 0 0 0 0 0 0 -2.7000 -2.6600 0.0000 C 0 0 0 0 0 0 -1.8700 -2.1800 0.0000 C 0 0 0 0 0 0 -1.8700 -1.2300 0.0000 C 0 0 0 0 0 0 -1.0500 -0.7600 0.0000 C 0 0 0 0 0 0 -0.2200 -1.2300 0.0000 C 0 0 0 0 0 0 -0.2200 -2.1800 0.0000 C 0 0 0 0 0 0 -1.0500 -2.6600 0.0000 C 0 0 0 0 0 0 0.6000 -0.7600 0.0000 C 0 0 0 0 0 0 0.6000 0.2000 0.0000 C 0 0 0 0 0 0 -0.2200 0.6700 0.0000 C 0 0 0 0 0 0 -1.0500 0.2000 0.0000 C 0 0 0 0 0 0 1.5700 0.7600 0.0000 C 0 0 0 0 0 0 2.6000 0.1600 0.0000 C 0 0 0 0 0 0 2.6000 -0.7600 0.0000 C 0 0 0 0 0 0 1.5700 1.6500 0.0000 C 0 0 0 0 0 0 2.3900 2.1200 0.0000 C 0 0 0 0 0 0 3.3500 1.5600 0.0000 C 0 0 0 0 0 0 4.2900 2.1000 0.0000 C 0 0 0 0 0 0 5.2800 1.5300 0.0000 C 0 0 0 0 0 0 6.1000 2.0000 0.0000 C 0 0 0 0 0 0 5.2800 0.5900 0.0000 C 0 0 0 0 0 0 4.2900 3.0500 0.0000 C 0 0 0 0 0 0 0.9000 2.3200 0.0000 C 0 0 0 0 0 0 0.6000 1.1400 0.0000 C 0 0 0 0 0 0 -2.7000 -0.7600 0.0000 C 0 0 0 0 0 0 -3.5200 -1.2300 0.0000 C 0 0 0 0 0 0 -1.8700 -0.2900 0.0000 C 0 0 0 0 0 0 -1.8700 -3.0500 0.0000 O 0 0 0 0 0 0 -5.1200 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 33 1 0 3 4 1 0 4 5 1 0 4 30 1 0 5 6 1 0 6 7 1 0 6 11 1 0 6 32 1 0 7 8 1 0 7 29 1 0 7 31 1 0 8 9 1 0 8 15 2 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 12 18 1 0 13 14 1 0 13 16 1 0 13 28 1 0 14 15 1 0 16 17 1 0 16 19 1 0 17 18 1 0 19 20 1 0 19 27 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 26 1 0 23 24 1 0 23 25 1 0 29 30 1 0 M END > (9523) S486914 > (9523) C30H46O3 > (9523) 454.693450927734 > (9523) > (9523) 120 > (9523) C > (9523) 2 > (9523) MyriaScreenII > (9523) http://myriascreen.com/ > (9523) O=C(OC1CC2(C(C3=CCC4(C(C3=CC2)CCC4C(\C=C\C(C(C)C)C)C)C)(CC1)C)O)C > (9523) 14-((2E)(1R,4R)-1,4,5-trimethylhex-2-enyl)(2R,7R,15R)-7-hydroxy-2,15-dimethylt etracyclo[8.7.0.0<2,7>.0<11,15>]heptadeca-1(17),9-dien-5-yl acetate > (9523) 3 > (9523) 3 > (9523) 6 > (9523) -7.52157306671143 > (9523) 10.835168838501 > (9523) 3 > (9523) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 23 0 0 0 0 0 0 0 0999 V2000 2.3700 2.0300 0.0000 O 0 0 0 0 0 0 2.3700 1.3800 0.0000 C 0 0 0 0 0 0 1.3800 0.8100 0.0000 C 0 0 0 0 0 0 0.5600 1.2800 0.0000 C 0 0 0 0 0 0 -0.2600 0.8100 0.0000 C 0 0 0 0 0 0 -0.2600 -0.1300 0.0000 C 0 0 0 0 0 0 -1.0800 -0.6100 0.0000 C 0 0 0 0 0 0 -1.0800 -1.5500 0.0000 C 0 0 0 0 0 0 -0.2600 -2.0300 0.0000 C 0 0 0 0 0 0 0.5600 -1.5500 0.0000 C 0 0 0 0 0 0 0.5600 -0.6100 0.0000 C 0 0 0 0 0 0 1.3800 -0.1300 0.0000 C 0 0 0 0 0 0 3.4800 -0.1300 0.0000 C 0 0 0 0 0 0 3.4800 0.7400 0.0000 C 0 0 0 0 0 0 -1.9000 -2.0300 0.0000 C 0 0 0 0 0 0 -2.7200 -1.5500 0.0000 C 0 0 0 0 0 0 -2.7200 -0.6100 0.0000 C 0 0 0 0 0 0 -1.9000 -0.1300 0.0000 C 0 0 0 0 0 0 -3.4800 -1.9900 0.0000 O 0 0 0 0 0 0 1.3800 1.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 14 1 0 3 4 1 0 3 12 1 0 3 20 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 7 18 1 0 8 9 2 0 8 15 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (9524) S486930 > (9524) C18H18O2 > (9524) 266.339721679688 > (9524) > (9524) 120 > (9524) D > (9524) 2 > (9524) MyriaScreenII > (9524) http://myriascreen.com/ > (9524) O=C1C2(CCc3c4c(ccc3C2CC1)cc(cc4)O)C > (9524) (3aS)-8-hydroxy-3a-methyl-1,2,4,5,11b,3a-hexahydrocyclopenta[1,2-a]phenanthren -3-one > (9524) 2 > (9524) 4 > (9524) 1 > (9524) -4.64744234085083 > (9524) 4.86608457565308 > (9524) 2 > (9524) 1 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 1 0 0 0 0 0999 V2000 -4.2100 -2.6100 0.0000 O 0 0 0 0 0 0 -3.4600 -2.1800 0.0000 C 0 0 0 0 0 0 -2.6300 -2.6600 0.0000 C 0 0 0 0 0 0 -1.8100 -2.1800 0.0000 C 0 0 0 0 0 0 -1.8100 -1.2300 0.0000 C 0 0 0 0 0 0 -0.9800 -0.7500 0.0000 C 0 0 0 0 0 0 -0.1600 -1.2300 0.0000 C 0 0 0 0 0 0 -0.1600 -2.1800 0.0000 C 0 0 0 0 0 0 -0.9800 -2.6600 0.0000 C 0 0 0 0 0 0 -0.9800 -3.2400 0.0000 C 0 0 0 0 0 0 0.6700 -0.7500 0.0000 C 0 0 0 0 0 0 0.6700 0.2000 0.0000 C 0 0 0 0 0 0 -0.1600 0.6800 0.0000 C 0 0 0 0 0 0 -0.9800 0.2000 0.0000 C 0 0 0 0 0 0 1.6800 0.7800 0.0000 C 0 0 2 0 0 0 2.2600 1.8000 0.0000 C 0 0 0 0 0 0 3.0100 2.2400 0.0000 O 0 0 0 0 0 0 1.7400 2.7100 0.0000 C 0 0 0 0 0 0 1.0900 1.8000 0.0000 O 0 0 0 0 0 0 0.0900 2.3800 0.0000 C 0 0 0 0 0 0 0.0900 3.2400 0.0000 O 0 0 0 0 0 0 -0.8600 2.3800 0.0000 C 0 0 0 0 0 0 2.7700 0.1500 0.0000 C 0 0 0 0 0 0 2.7700 -0.7500 0.0000 C 0 0 0 0 0 0 3.4100 0.5200 0.0000 C 0 0 0 0 0 0 0.6700 1.1500 0.0000 C 0 0 0 0 0 0 -2.6300 -0.7500 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2300 0.0000 C 0 0 0 0 0 0 -1.8100 -0.2800 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 28 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 27 1 0 5 29 1 0 6 7 1 0 6 14 1 0 7 8 1 0 7 11 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 24 1 0 12 13 1 0 15 12 1 0 12 26 1 0 13 14 1 0 15 16 1 0 15 19 1 6 15 23 1 0 16 17 2 0 16 18 1 0 19 20 1 0 20 21 2 0 20 22 1 0 23 24 1 0 23 25 2 0 27 28 1 0 M END > (9525) S486965 > (9525) C25H32O4 > (9525) 396.526672363281 > (9525) > (9525) 120 > (9525) E > (9525) 2 > (9525) MyriaScreenII > (9525) http://myriascreen.com/ > (9525) O=C1C=C2C(C3C(C=C2C)C2C(CC3)([C@](C(=O)C)(OC(=O)C)C(C2)=C)C)(CC1)C > (9525) (15S,2R,14R)-14-acetyl-2,8,15-trimethyl-13-methylene-5-oxotetracyclo[8.7.0.0<2 ,7>.0<11,15>]heptadeca-6,8-dien-14-yl acetate > (9525) 4 > (9525) 3 > (9525) 2 > (9525) -5.80586051940918 > (9525) 6.27798938751221 > (9525) 4 > (9525) 0 $$$$ 12131116032D http://www.chemnavigator.com 34 37 0 0 0 0 0 0 0 0999 V2000 -5.0700 -1.1000 0.0000 O 0 0 0 0 0 0 -5.0700 -1.9700 0.0000 C 0 0 0 0 0 0 -4.4600 -2.5800 0.0000 O 0 0 0 0 0 0 -3.7000 -2.1400 0.0000 C 0 0 0 0 0 0 -2.8700 -2.6200 0.0000 C 0 0 0 0 0 0 -2.0300 -2.1400 0.0000 C 0 0 0 0 0 0 -2.0300 -1.1800 0.0000 C 0 0 0 0 0 0 -1.2000 -0.6900 0.0000 C 0 0 0 0 0 0 -0.3700 -1.1800 0.0000 C 0 0 0 0 0 0 -0.3700 -2.1400 0.0000 C 0 0 0 0 0 0 -1.2000 -2.6200 0.0000 C 0 0 0 0 0 0 0.4700 -0.6900 0.0000 C 0 0 0 0 0 0 0.4700 0.2700 0.0000 C 0 0 0 0 0 0 -0.3700 0.7500 0.0000 C 0 0 0 0 0 0 -1.2000 0.2700 0.0000 C 0 0 0 0 0 0 1.4400 0.8300 0.0000 C 0 0 0 0 0 0 2.4800 0.2300 0.0000 C 0 0 0 0 0 0 2.4800 -0.6900 0.0000 C 0 0 0 0 0 0 1.4400 1.7000 0.0000 C 0 0 0 0 0 0 2.2700 2.1800 0.0000 C 0 0 0 0 0 0 3.2300 1.6300 0.0000 C 0 0 0 0 0 0 4.1800 2.1800 0.0000 C 0 0 0 0 0 0 5.0700 1.6600 0.0000 C 0 0 0 0 0 0 5.9000 2.1400 0.0000 C 0 0 0 0 0 0 5.0700 0.7100 0.0000 C 0 0 0 0 0 0 4.1800 3.1300 0.0000 C 0 0 0 0 0 0 0.7700 2.3800 0.0000 C 0 0 0 0 0 0 0.4700 1.2200 0.0000 C 0 0 0 0 0 0 0.4800 -1.6600 0.0000 O 0 0 0 0 0 0 -2.8700 -0.6900 0.0000 C 0 0 0 0 0 0 -3.7000 -1.1800 0.0000 C 0 0 0 0 0 0 -2.0300 -0.2200 0.0000 C 0 0 0 0 0 0 -2.0300 -3.1300 0.0000 O 0 0 0 0 0 0 -5.9000 -2.4500 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 34 1 0 3 4 1 0 4 5 1 0 4 31 1 0 5 6 1 0 6 7 1 0 6 11 1 0 6 33 1 0 7 8 1 0 7 30 1 0 7 32 1 0 8 9 1 0 8 15 2 0 9 10 1 0 9 12 1 0 9 29 1 0 10 11 1 0 12 13 1 0 12 18 1 0 13 14 1 0 13 16 1 0 13 28 1 0 14 15 1 0 16 17 1 0 16 19 1 0 17 18 1 0 19 20 1 0 19 27 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 26 1 0 23 24 1 0 23 25 1 0 30 31 1 0 M END > (9526) S487139 > (9526) C30H48O4 > (9526) 472.708709716797 > (9526) > (9526) 120 > (9526) F > (9526) 2 > (9526) MyriaScreenII > (9526) http://myriascreen.com/ > (9526) O=C(OC1CC2(C(C3=CCC4(C(C3(CC2)O)CCC4C(\C=C\C(C(C)C)C)C)C)(CC1)C)O)C > (9526) 14-((2E)(1R,4R)-1,4,5-trimethylhex-2-enyl)(10S,2R,7R,15R)-7,10-dihydroxy-2,15- dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-1(17)-en-5-yl acetate > (9526) 4 > (9526) 3 > (9526) 6 > (9526) -7.16514301300049 > (9526) 9.73709106445313 > (9526) 4 > (9526) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -3.4600 -1.9600 0.0000 O 0 0 0 0 0 0 -2.7000 -1.5200 0.0000 C 0 0 0 0 0 0 -1.8800 -2.0000 0.0000 C 0 0 0 0 0 0 -1.0500 -1.5200 0.0000 C 0 0 0 0 0 0 -1.0500 -0.5700 0.0000 C 0 0 0 0 0 0 -0.2200 -0.0900 0.0000 C 0 0 0 0 0 0 0.6000 -0.5700 0.0000 C 0 0 0 0 0 0 0.6000 -1.5200 0.0000 C 0 0 0 0 0 0 -0.2200 -2.0000 0.0000 C 0 0 0 0 0 0 1.4300 -0.0900 0.0000 C 0 0 0 0 0 0 1.4300 0.8700 0.0000 C 0 0 0 0 0 0 0.6000 1.3400 0.0000 C 0 0 0 0 0 0 -0.2200 0.8700 0.0000 C 0 0 0 0 0 0 2.4200 1.4400 0.0000 C 0 0 0 0 0 0 2.4200 2.0000 0.0000 O 0 0 0 0 0 0 3.4600 0.8400 0.0000 C 0 0 0 0 0 0 3.4600 -0.0900 0.0000 C 0 0 0 0 0 0 1.4300 1.8200 0.0000 C 0 0 0 0 0 0 -1.8800 -0.0900 0.0000 C 0 0 0 0 0 0 -2.7000 -0.5700 0.0000 C 0 0 0 0 0 0 -1.0500 0.5200 0.0000 C 0 0 0 0 0 0 -1.8800 1.0000 0.0000 O 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 20 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 1 0 5 19 1 0 5 21 1 0 6 7 1 0 6 13 1 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 10 17 1 0 11 12 1 0 11 14 1 0 11 18 1 0 12 13 1 0 14 15 2 0 14 16 1 0 16 17 1 0 19 20 1 0 21 22 1 0 M END > (9527) S487228 > (9527) C19H26O3 > (9527) 302.413635253906 > (9527) > (9527) 120 > (9527) G > (9527) 2 > (9527) MyriaScreenII > (9527) http://myriascreen.com/ > (9527) O=C1C=C2C(C3C(CC2)C2C(CC3)(C(=O)CC2)C)(CC1)CO > (9527) (2S,15S)-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec- 6-ene-5,14-dione > (9527) 3 > (9527) 4 > (9527) 1 > (9527) -4.39909172058105 > (9527) 3.40374207496643 > (9527) 3 > (9527) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.3000 0.4600 0.0000 C 0 0 0 0 0 0 -1.4000 0.9800 0.0000 C 0 0 0 0 0 0 -0.5100 0.4600 0.0000 C 0 0 0 0 0 0 -0.5100 -0.5700 0.0000 C 0 0 0 0 0 0 -1.4000 -1.0800 0.0000 C 0 0 0 0 0 0 -2.3000 -0.5700 0.0000 C 0 0 0 0 0 0 -1.4000 -1.8100 0.0000 C 0 0 0 0 0 0 -0.3000 -2.4500 0.0000 C 0 0 0 0 0 0 0.6700 -1.8900 0.0000 C 0 0 0 0 0 0 0.6700 -1.0400 0.0000 C 0 0 0 0 0 0 1.5900 -0.5100 0.0000 C 0 0 0 0 0 0 1.5900 0.4600 0.0000 C 0 0 0 0 0 0 0.6100 1.0300 0.0000 C 0 0 0 0 0 0 0.6100 1.8600 0.0000 C 0 0 0 0 0 0 -0.4100 2.4500 0.0000 C 0 0 0 0 0 0 -1.4000 1.8700 0.0000 C 0 0 0 0 0 0 2.3000 0.8700 0.0000 O 0 0 0 0 0 0 2.3000 -0.9200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 16 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 18 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (9528) S495581 > (9528) C16H24O2 > (9528) 248.365356445313 > (9528) > (9528) 120 > (9528) H > (9528) 2 > (9528) MyriaScreenII > (9528) http://myriascreen.com/ > (9528) c1c2ccc(c1)CCCCC(C(CCCC2)O)O > (9528) bicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,7-diol > (9528) 2 > (9528) 4 > (9528) 2 > (9528) -4.37441873550415 > (9528) 4.22403049468994 > (9528) 2 > (9528) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.1400 0.2000 0.0000 C 0 0 0 0 0 0 -1.3300 0.6700 0.0000 C 0 0 0 0 0 0 -0.5300 0.2000 0.0000 C 0 0 0 0 0 0 -0.5300 -0.7300 0.0000 C 0 0 0 0 0 0 -1.3300 -1.2000 0.0000 C 0 0 0 0 0 0 -2.1400 -0.7300 0.0000 C 0 0 0 0 0 0 -1.3300 -1.9000 0.0000 C 0 0 0 0 0 0 -0.3800 -2.4600 0.0000 C 0 0 0 0 0 0 0.5700 -1.9100 0.0000 C 0 0 0 0 0 0 0.5700 -1.2600 0.0000 C 0 0 0 0 0 0 2.1400 -0.3600 0.0000 C 0 0 0 0 0 0 0.4500 0.6200 0.0000 C 0 0 0 0 0 0 0.4500 1.4100 0.0000 C 0 0 0 0 0 0 -0.3700 1.8900 0.0000 C 0 0 0 0 0 0 -1.3300 1.3300 0.0000 C 0 0 0 0 0 0 -0.3700 2.4600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 M END > (9529) S495794 > (9529) C15H22O > (9529) 218.339080810547 > (9529) > (9529) 120 > (9529) A > (9529) 3 > (9529) MyriaScreenII > (9529) http://myriascreen.com/ > (9529) c1c2ccc(c1)CCCCCCCC(C2)O > (9529) bicyclo[9.2.2]pentadeca-1(13),11,14-trien-3-ol > (9529) 1 > (9529) 4 > (9529) 1 > (9529) -4.54013013839722 > (9529) 4.97958326339722 > (9529) 1 > (9529) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -3.8900 0.0100 0.0000 N 0 0 0 0 0 0 -2.8800 1.1300 0.0000 C 0 0 0 0 0 0 -2.0300 1.1300 0.0000 C 0 0 0 0 0 0 -2.0100 1.9800 0.0000 C 0 0 0 0 0 0 -2.2900 2.7900 0.0000 O 0 0 0 0 0 0 -1.7300 3.4400 0.0000 C 0 0 0 0 0 0 -0.9800 3.8500 0.0000 C 0 0 0 0 0 0 -0.9700 4.4600 0.0000 C 0 0 0 0 0 0 -0.7400 5.2200 0.0000 C 0 0 0 0 0 0 -1.1200 6.3700 0.0000 C 0 0 0 0 0 0 -0.5300 6.9400 0.0000 C 0 0 0 0 0 0 -0.6400 6.1000 0.0000 C 0 0 0 0 0 0 -0.2700 4.8500 0.0000 C 0 0 0 0 0 0 -1.7300 6.1200 0.0000 C 0 0 0 0 0 0 -2.1600 5.4100 0.0000 C 0 0 0 0 0 0 -1.8100 6.3800 0.0000 C 0 0 0 0 0 0 -1.6500 4.4800 0.0000 C 0 0 0 0 0 0 -1.4100 0.0600 0.0000 O 0 0 0 0 0 0 -4.9000 -0.3000 0.0000 C 0 0 0 0 0 0 -5.8700 -1.4800 0.0000 C 0 0 0 0 0 0 -3.9900 -1.0800 0.0000 C 0 0 0 0 0 0 -4.0100 -2.6000 0.0000 C 0 0 0 0 0 0 -6.3100 8.6900 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 21 1 0 2 3 1 0 3 4 1 0 3 18 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 13 1 0 8 17 1 0 9 10 1 0 10 11 1 0 10 16 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 19 20 1 0 21 22 1 0 M END > (9530) S49582 > (9530) C19H36ClNO2 > (9530) 345.953094482422 > (9530) > (9530) 120 > (9530) B > (9530) 3 > (9530) MyriaScreenII > (9530) http://myriascreen.com/ > (9530) N(CC(COCCC12CC3CC(C1)CC(C3)C2)O)(CC)CC.Cl > (9530) 1-(2-adamantanylethoxy)-3-(diethylamino)propan-2-ol, chloride > (9530) 3 > (9530) 4 > (9530) 8 > (9530) -5.27148532867432 > (9530) 5.50264501571655 > (9530) 2 > (9530) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -2.4400 0.5400 0.0000 N 0 0 0 0 0 0 -1.4200 0.5400 0.0000 S 0 0 0 0 0 0 -1.4200 1.4000 0.0000 O 0 0 0 0 0 0 -1.4200 -0.2800 0.0000 O 0 0 0 0 0 0 -0.6600 0.1100 0.0000 C 0 0 0 0 0 0 -0.6600 -0.8600 0.0000 C 0 0 0 0 0 0 0.1800 -1.3600 0.0000 C 0 0 0 0 0 0 1.0300 -0.8700 0.0000 C 0 0 0 0 0 0 1.9500 -1.4000 0.0000 S 0 0 0 0 0 0 2.8600 -0.8700 0.0000 C 0 0 0 0 0 0 2.8600 0.1100 0.0000 N 0 0 0 0 0 0 1.0300 0.1100 0.0000 C 0 0 0 0 0 0 0.1800 0.5900 0.0000 C 0 0 0 0 0 0 3.5400 -1.2600 0.0000 S 0 0 0 0 0 0 4.3900 -0.7700 0.0000 C 0 0 0 0 0 0 -2.9200 -0.3100 0.0000 C 0 0 0 0 0 0 -3.9100 -0.3100 0.0000 C 0 0 0 0 0 0 -4.3900 0.5500 0.0000 C 0 0 0 0 0 0 -3.9100 1.3900 0.0000 C 0 0 0 0 0 0 -2.9200 1.3900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 20 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 5 13 2 0 6 7 2 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 1 0 14 15 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (9531) S501093 > (9531) C13H16N2O2S3 > (9531) 328.480316162109 > (9531) > (9531) 120 > (9531) C > (9531) 3 > (9531) MyriaScreenII > (9531) http://myriascreen.com/ > (9531) N1(S(=O)(=O)c2ccc3sc(nc3c2)SC)CCCCC1 > (9531) 2-methylthio-5-(piperidylsulfonyl)benzothiazole > (9531) 4 > (9531) 4 > (9531) 2 > (9531) -4.45689535140991 > (9531) 3.21005368232727 > (9531) 2 > (9531) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -2.7600 -0.4300 0.0000 O 0 0 0 0 0 0 -3.6100 0.0600 0.0000 C 0 0 0 0 0 0 -3.6100 0.8600 0.0000 C 0 0 0 0 0 0 -1.9100 0.8600 0.0000 N 0 0 0 0 0 0 -1.9100 0.0600 0.0000 C 0 0 0 0 0 0 -1.0900 -0.4100 0.0000 O 0 0 0 0 0 0 -0.2700 0.0600 0.0000 C 0 0 0 0 0 0 -0.2700 0.8600 0.0000 C 0 0 0 0 0 0 0.3300 -0.2900 0.0000 C 0 0 0 0 0 0 1.1500 0.1800 0.0000 O 0 0 0 0 0 0 1.9700 -0.2900 0.0000 C 0 0 0 0 0 0 2.7900 0.1800 0.0000 C 0 0 0 0 0 0 3.6100 -0.2900 0.0000 C 0 0 0 0 0 0 -1.9100 -0.8600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 M END > (9532) S502960 > (9532) C10H17NO3 > (9532) 199.249923706055 > (9532) > (9532) 120 > (9532) D > (9532) 3 > (9532) MyriaScreenII > (9532) http://myriascreen.com/ > (9532) O1CCN2C1(OC(C2)COCC=C)C > (9532) 1-[(7a-methyl-2H,3H,5H,6H-1,3-oxazolidino[2,3-b]1,3-oxazolidin-2-yl)methoxy]pr op-2-ene > (9532) 4 > (9532) 4 > (9532) 4 > (9532) -2.97146201133728 > (9532) 0.200811758637428 > (9532) 3 > (9532) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -1.8900 0.4900 0.0000 N 0 0 0 0 0 0 -1.8900 -0.4900 0.0000 C 0 0 0 0 0 0 -1.0400 -0.9900 0.0000 C 0 0 0 0 0 0 -0.1800 -0.4900 0.0000 C 0 0 0 0 0 0 0.8200 -1.0800 0.0000 N 0 0 0 0 0 0 1.9500 -0.4200 0.0000 N 0 0 0 0 0 0 1.9500 0.4800 0.0000 C 0 0 0 0 0 0 -0.1800 0.4800 0.0000 C 0 0 0 0 0 0 -1.0400 0.9800 0.0000 C 0 0 0 0 0 0 -1.0400 1.5900 0.0000 O 0 0 0 0 0 0 2.4900 1.0200 0.0000 N 0 0 0 0 0 0 -2.4900 -0.8500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 2 0 2 3 2 0 2 12 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 M END > (9533) S511129 > (9533) C6H6N4O2 > (9533) 166.139404296875 > (9533) > (9533) 120 > (9533) E > (9533) 3 > (9533) MyriaScreenII > (9533) http://myriascreen.com/ > (9533) n1c(c2c([nH]nc2N)cc1O)O > (9533) 3-aminopyrazolo[4,5-c]pyridine-4,6-diol > (9533) 6 > (9533) 4 > (9533) 2 > (9533) -2.09519195556641 > (9533) -0.358656644821167 > (9533) 2 > (9533) 5 $$$$ 12131116032D http://www.chemnavigator.com 34 39 0 0 0 0 0 0 0 0999 V2000 -2.0300 -2.9500 0.0000 O 0 0 0 0 0 0 -1.1600 -2.4600 0.0000 C 0 0 0 0 0 0 -0.4200 -2.8900 0.0000 O 0 0 0 0 0 0 -1.1600 -1.4700 0.0000 C 0 0 0 0 0 0 -2.0300 -0.9600 0.0000 C 0 0 0 0 0 0 -2.8800 -1.4700 0.0000 C 0 0 0 0 0 0 -2.8800 -2.4500 0.0000 C 0 0 0 0 0 0 -3.7400 -2.9500 0.0000 C 0 0 0 0 0 0 -4.6000 -2.4500 0.0000 C 0 0 0 0 0 0 -4.6000 -1.4700 0.0000 C 0 0 0 0 0 0 -3.7400 -0.9600 0.0000 C 0 0 0 0 0 0 -2.0300 -0.3200 0.0000 O 0 0 0 0 0 0 -0.0300 -0.8000 0.0000 C 0 0 0 0 0 0 1.1600 -1.4700 0.0000 C 0 0 0 0 0 0 1.1600 -2.4500 0.0000 C 0 0 0 0 0 0 0.3800 -2.9000 0.0000 O 0 0 0 0 0 0 2.0300 -2.9500 0.0000 O 0 0 0 0 0 0 2.8800 -2.4500 0.0000 C 0 0 0 0 0 0 2.8800 -1.4700 0.0000 C 0 0 0 0 0 0 2.0300 -0.9600 0.0000 C 0 0 0 0 0 0 2.0300 -0.3200 0.0000 O 0 0 0 0 0 0 3.7400 -0.9600 0.0000 C 0 0 0 0 0 0 4.6000 -1.4700 0.0000 C 0 0 0 0 0 0 4.6000 -2.4600 0.0000 C 0 0 0 0 0 0 3.7400 -2.9500 0.0000 C 0 0 0 0 0 0 -0.0300 0.0000 0.0000 C 0 0 0 0 0 0 -0.8900 0.4900 0.0000 C 0 0 0 0 0 0 -0.8900 1.4900 0.0000 C 0 0 0 0 0 0 -0.0300 1.9800 0.0000 C 0 0 0 0 0 0 0.8200 1.4900 0.0000 C 0 0 0 0 0 0 0.8200 0.4900 0.0000 C 0 0 0 0 0 0 1.7300 2.0100 0.0000 C 0 0 0 0 0 0 1.7300 2.9500 0.0000 C 0 0 0 0 0 0 -0.0300 2.9500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 13 1 0 5 6 1 0 5 12 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 13 14 1 0 13 26 1 0 14 15 1 0 14 20 2 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 18 25 2 0 19 20 1 0 19 22 2 0 20 21 1 0 22 23 1 0 23 24 2 0 24 25 1 0 26 27 2 0 26 31 1 0 27 28 1 0 28 29 2 0 29 30 1 0 29 34 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 M END > (9534) S512117 > (9534) C28H20O6 > (9534) 452.463195800781 > (9534) > (9534) 120 > (9534) F > (9534) 3 > (9534) MyriaScreenII > (9534) http://myriascreen.com/ > (9534) o1c(=O)c(c(c2c1cccc2)O)C(c1c(c2c(oc1=O)cccc2)O)c1ccc2c(c1)CCC2 > (9534) 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)indan-5-ylmethyl]chromen-2-one > (9534) 6 > (9534) 3 > (9534) 5 > (9534) -5.88926410675049 > (9534) 6.35966539382935 > (9534) 6 > (9534) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 0.8400 -1.6900 0.0000 C 0 0 0 0 0 0 1.6800 -2.1800 0.0000 N 0 0 0 0 0 0 2.5100 -1.6900 0.0000 C 0 0 0 0 0 0 2.5100 -0.7300 0.0000 C 0 0 0 0 0 0 1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 2.5100 1.2100 0.0000 C 0 0 0 0 0 0 3.3500 0.7300 0.0000 O 0 0 0 0 0 0 3.3500 -0.2400 0.0000 C 0 0 0 0 0 0 2.5100 2.1800 0.0000 O 0 0 0 0 0 0 0.0000 -2.1800 0.0000 C 0 0 0 0 0 0 0.0000 -0.2400 0.0000 O 0 0 0 0 0 0 -0.8400 -0.7300 0.0000 C 0 0 0 0 0 0 -0.8400 -1.6900 0.0000 O 0 0 0 0 0 0 -1.6800 -0.2400 0.0000 C 0 0 0 0 0 0 -1.6800 0.7300 0.0000 C 0 0 0 0 0 0 -2.5100 1.2100 0.0000 C 0 0 0 0 0 0 -3.3500 0.7300 0.0000 C 0 0 0 0 0 0 -3.3500 -0.2400 0.0000 C 0 0 0 0 0 0 -2.5100 -0.7300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 1 0 7 10 1 0 8 9 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (9535) S51234 > (9535) C15H13NO4 > (9535) 271.272552490234 > (9535) > (9535) 120 > (9535) G > (9535) 3 > (9535) MyriaScreenII > (9535) http://myriascreen.com/ > (9535) c1(c(ncc2c1C(OC2)O)C)OC(=O)c1ccccc1 > (9535) 1-hydroxy-6-methyl-1,3-dihydrofurano[3,4-d]pyridin-7-yl benzoate > (9535) 5 > (9535) 4 > (9535) 3 > (9535) -3.64099860191345 > (9535) 1.74781429767609 > (9535) 4 > (9535) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.6300 0.5400 0.0000 O 0 0 0 0 0 0 -0.9400 0.9400 0.0000 C 0 0 0 0 0 0 -0.9400 1.9500 0.0000 N 0 0 0 0 0 0 -0.0600 2.4600 0.0000 C 0 0 0 0 0 0 0.8200 1.9500 0.0000 C 0 0 0 0 0 0 0.8200 0.9400 0.0000 C 0 0 0 0 0 0 -0.0600 0.4400 0.0000 N 0 0 0 0 0 0 1.6300 0.4800 0.0000 O 0 0 0 0 0 0 2.4900 -0.0200 0.0000 C 0 0 0 0 0 0 2.4900 -0.4100 0.0000 C 0 0 0 0 0 0 1.5800 -0.9300 0.0000 O 0 0 0 0 0 0 0.0100 -1.8400 0.0000 C 0 0 0 0 0 0 -1.5700 -0.9300 0.0000 O 0 0 0 0 0 0 -2.4900 -0.4000 0.0000 C 0 0 0 0 0 0 -2.4900 0.0500 0.0000 C 0 0 0 0 0 0 0.5400 -2.1500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 M END > (9536) S51323 > (9536) C9H12N2O5 > (9536) 228.20475769043 > (9536) > (9536) 120 > (9536) H > (9536) 3 > (9536) MyriaScreenII > (9536) http://myriascreen.com/ > (9536) O1c2nccc(n2)OCCOC(OCC1)O > (9536) 2,5,7,10-tetraoxa-12,15-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-o l > (9536) 7 > (9536) 4 > (9536) 1 > (9536) -2.43186974525452 > (9536) -1.28963947296143 > (9536) 5 > (9536) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 4.8300 0.0000 0.0000 F 0 0 0 0 0 0 4.0100 0.0000 0.0000 C 0 0 0 0 0 0 3.4900 0.8900 0.0000 C 0 0 0 0 0 0 2.4700 0.8900 0.0000 C 0 0 0 0 0 0 1.9700 0.0000 0.0000 C 0 0 0 0 0 0 2.4700 -0.8900 0.0000 C 0 0 0 0 0 0 3.4900 -0.8900 0.0000 C 0 0 0 0 0 0 0.9400 0.6200 0.0000 N 0 0 0 0 0 0 -0.0300 0.0300 0.0000 C 0 0 0 0 0 0 -1.0800 0.0000 0.0000 C 0 0 0 0 0 0 -1.6000 0.8900 0.0000 C 0 0 0 0 0 0 -2.6200 0.8900 0.0000 C 0 0 0 0 0 0 -3.1200 0.0100 0.0000 C 0 0 0 0 0 0 -2.6200 -0.8800 0.0000 C 0 0 0 0 0 0 -1.6000 -0.8800 0.0000 C 0 0 0 0 0 0 -3.8100 0.0100 0.0000 N 0 0 0 0 0 0 -4.8300 0.0100 0.0000 C 0 0 0 0 0 0 -3.8100 0.8600 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 16 18 1 0 M END > (9537) S514152 > (9537) C15H17FN2 > (9537) 244.311859130859 > (9537) > (9537) 120 > (9537) A > (9537) 4 > (9537) MyriaScreenII > (9537) http://myriascreen.com/ > (9537) Fc1ccc(cc1)NCc1ccc(cc1)N(C)C > (9537) (4-{[(4-fluorophenyl)amino]methyl}phenyl)dimethylamine > (9537) 2 > (9537) 4 > (9537) 1 > (9537) -4.53375053405762 > (9537) 4.68649244308472 > (9537) 0 > (9537) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -0.8900 -0.5100 0.0000 O 0 0 0 0 0 0 -1.7600 -0.0100 0.0000 C 0 0 0 0 0 0 -1.7600 0.8700 0.0000 C 0 0 0 0 0 0 0.0400 0.8700 0.0000 C 0 0 0 0 0 0 0.5100 1.7400 0.0000 O 0 0 0 0 0 0 0.0400 0.0300 0.0000 C 0 0 0 0 0 0 0.7100 -0.2900 0.0000 C 0 0 0 0 0 0 0.7100 -1.2600 0.0000 C 0 0 0 0 0 0 1.5500 -1.7400 0.0000 C 0 0 0 0 0 0 2.3800 -1.2600 0.0000 C 0 0 0 0 0 0 2.3800 -0.2900 0.0000 C 0 0 0 0 0 0 1.5500 0.1900 0.0000 C 0 0 0 0 0 0 -2.3800 -0.6400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 2 0 2 13 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (9538) S515078 > (9538) C11H16O2 > (9538) 180.246841430664 > (9538) > (9538) 120 > (9538) B > (9538) 4 > (9538) MyriaScreenII > (9538) http://myriascreen.com/ > (9538) O1C(=CC(=O)C1C1CCCCC1)C > (9538) 2-cyclohexyl-5-methyl-2-hydrofuran-3-one > (9538) 2 > (9538) 4 > (9538) 1 > (9538) -3.62285923957825 > (9538) 2.67644858360291 > (9538) 2 > (9538) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -0.2800 -1.2900 0.0000 S 0 0 0 0 0 0 0.2900 -0.9500 0.0000 C 0 0 0 0 0 0 0.2900 0.0900 0.0000 N 0 0 0 0 0 0 2.1100 0.0900 0.0000 N 0 0 0 0 0 0 2.1100 -0.9300 0.0000 N 0 0 0 0 0 0 1.1800 -1.4600 0.0000 N 0 0 0 0 0 0 -0.3400 0.4600 0.0000 C 0 0 0 0 0 0 -0.3400 1.4800 0.0000 C 0 0 0 0 0 0 -1.2200 1.9900 0.0000 C 0 0 0 0 0 0 -2.1100 1.4700 0.0000 C 0 0 0 0 0 0 -2.1100 0.4600 0.0000 C 0 0 0 0 0 0 -1.2200 -0.0400 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 6 1 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (9539) S515140 > (9539) C7H12N4S > (9539) 184.265243530273 > (9539) > (9539) 120 > (9539) C > (9539) 4 > (9539) MyriaScreenII > (9539) http://myriascreen.com/ > (9539) S=c1n(nn[nH]1)C1CCCCC1 > (9539) 1-cyclohexyl-1,2,3,4-tetraazoline-5-thione > (9539) 4 > (9539) 4 > (9539) 1 > (9539) -2.98246288299561 > (9539) 1.0357027053833 > (9539) 0 > (9539) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.5100 -1.5000 0.0000 N 0 0 0 0 0 0 -2.4200 -0.9800 0.0000 C 0 0 0 0 0 0 -2.4200 -0.0100 0.0000 C 0 0 0 0 0 0 -0.6600 -0.0100 0.0000 C 0 0 0 0 0 0 -0.6600 -1.0100 0.0000 C 0 0 0 0 0 0 -0.0100 -1.3800 0.0000 O 0 0 0 0 0 0 0.3300 0.5500 0.0000 C 0 0 0 0 0 0 1.7700 0.5500 0.0000 C 0 0 0 0 0 0 2.6000 0.0700 0.0000 N 0 0 0 0 0 0 3.4400 0.5500 0.0000 C 0 0 0 0 0 0 3.4400 1.5200 0.0000 C 0 0 0 0 0 0 2.6000 1.9900 0.0000 C 0 0 0 0 0 0 1.7700 1.5200 0.0000 C 0 0 0 0 0 0 4.0900 0.1800 0.0000 C 0 0 0 0 0 0 0.2600 -0.6200 0.0000 O 0 0 0 0 0 0 -3.2500 0.4700 0.0000 C 0 0 0 0 0 0 -4.0900 -0.0100 0.0000 C 0 0 0 0 0 0 -4.0900 -0.9700 0.0000 C 0 0 0 0 0 0 -3.2500 -1.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 19 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 7 1 0 4 15 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (9540) S517267 > (9540) C15H14N2O2 > (9540) 254.288436889648 > (9540) > (9540) 120 > (9540) D > (9540) 4 > (9540) MyriaScreenII > (9540) http://myriascreen.com/ > (9540) N1C(=O)C(c2c1cccc2)(Cc1nc(ccc1)C)O > (9540) 3-hydroxy-3-[(6-methyl(2-pyridyl))methyl]indolin-2-one > (9540) 4 > (9540) 4 > (9540) 3 > (9540) -3.7978892326355 > (9540) 2.67346572875977 > (9540) 2 > (9540) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -3.0900 -0.3800 0.0000 C 0 0 0 0 0 0 -2.5800 0.5200 0.0000 C 0 0 0 0 0 0 -1.5500 0.5200 0.0000 C 0 0 0 0 0 0 -1.0300 -0.3800 0.0000 C 0 0 0 0 0 0 -1.5500 -1.2700 0.0000 C 0 0 0 0 0 0 -2.5800 -1.2700 0.0000 C 0 0 0 0 0 0 -0.3700 -0.3800 0.0000 C 0 0 0 0 0 0 0.8100 0.2800 0.0000 N 0 0 0 0 0 0 2.0600 -0.3800 0.0000 C 0 0 0 0 0 0 2.5700 0.5200 0.0000 C 0 0 0 0 0 0 3.6000 0.5200 0.0000 C 0 0 0 0 0 0 4.1200 -0.3800 0.0000 C 0 0 0 0 0 0 3.6000 -1.2800 0.0000 C 0 0 0 0 0 0 2.5700 -1.2800 0.0000 C 0 0 0 0 0 0 4.8200 -0.3800 0.0000 C 0 0 0 0 0 0 4.0700 1.2800 0.0000 C 0 0 0 0 0 0 -3.7900 -0.3800 0.0000 N 0 0 0 0 0 0 -4.8200 -0.3800 0.0000 C 0 0 0 0 0 0 -3.7900 -1.2400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 15 1 0 13 14 2 0 17 18 1 0 17 19 1 0 M END > (9541) S517356 > (9541) C17H22N2 > (9541) 254.375152587891 > (9541) > (9541) 120 > (9541) E > (9541) 4 > (9541) MyriaScreenII > (9541) http://myriascreen.com/ > (9541) c1(ccc(cc1)CNc1cc(c(cc1)C)C)N(C)C > (9541) (4-{[(3,4-dimethylphenyl)amino]methyl}phenyl)dimethylamine > (9541) 2 > (9541) 4 > (9541) 1 > (9541) -4.98973751068115 > (9541) 5.7090425491333 > (9541) 0 > (9541) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 -3.8500 -0.2500 0.0000 O 0 0 0 0 0 0 -4.7800 0.2800 0.0000 C 0 0 0 0 0 0 -4.7800 1.0300 0.0000 C 0 0 0 0 0 0 -3.0500 1.0300 0.0000 C 0 0 0 0 0 0 -3.0500 0.2100 0.0000 C 0 0 0 0 0 0 -2.4300 -0.1400 0.0000 C 0 0 0 0 0 0 -1.1300 -0.1400 0.0000 C 0 0 0 0 0 0 0.2100 -0.1400 0.0000 C 0 0 0 0 0 0 0.2100 0.6300 0.0000 O 0 0 0 0 0 0 1.1600 -0.1400 0.0000 C 0 0 0 0 0 0 2.4700 -0.1400 0.0000 C 0 0 0 0 0 0 3.0800 0.2100 0.0000 C 0 0 0 0 0 0 3.9000 -0.2600 0.0000 O 0 0 0 0 0 0 4.8400 0.2800 0.0000 C 0 0 0 0 0 0 4.8400 1.0400 0.0000 C 0 0 0 0 0 0 3.0800 1.0400 0.0000 C 0 0 0 0 0 0 5.4200 -0.0500 0.0000 N 0 0 0 0 0 0 6.2500 0.4200 0.0000 O 0 0 0 0 0 0 5.4200 -1.0000 0.0000 O 0 0 0 0 0 0 -5.4200 -0.0900 0.0000 N 0 0 0 0 0 0 -6.2500 0.3800 0.0000 O 0 0 0 0 0 0 -5.4200 -1.0400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 20 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 17 18 1 0 17 19 2 0 20 21 1 0 20 22 2 0 M CHG 4 17 1 18 -1 20 1 21 -1 M END > (9542) S517623 > (9542) C13H8N2O7 > (9542) 304.215789794922 > (9542) > (9542) 120 > (9542) F > (9542) 4 > (9542) MyriaScreenII > (9542) http://myriascreen.com/ > (9542) o1c(ccc1[N+]([O-])=O)/C=C/C(=O)/C=C/c1oc(cc1)[N+]([O-])=O > (9542) 1,5-bis(5-nitro-2-furyl)penta-1,4-dien-3-one > (9542) 9 > (9542) 4 > (9542) 4 > (9542) -4.00867795944214 > (9542) 2.99353647232056 > (9542) 7 > (9542) 0 $$$$ 12131116032D http://www.chemnavigator.com 35 36 0 0 0 0 0 0 0 0999 V2000 -1.1400 0.4200 0.0000 O 0 0 0 0 0 0 -1.8300 0.6700 0.0000 C 0 0 0 0 0 0 -1.8300 1.5400 0.0000 C 0 0 0 0 0 0 -0.8900 2.0100 0.0000 C 0 0 0 0 0 0 -0.0200 1.6100 0.0000 O 0 0 0 0 0 0 0.8900 2.0100 0.0000 C 0 0 0 0 0 0 0.8900 2.8900 0.0000 C 0 0 0 0 0 0 -0.8900 2.8900 0.0000 C 0 0 0 0 0 0 1.8300 1.5400 0.0000 C 0 0 0 0 0 0 1.8300 0.6700 0.0000 C 0 0 0 0 0 0 1.1600 0.2800 0.0000 O 0 0 0 0 0 0 2.7000 0.2600 0.0000 C 0 0 0 0 0 0 2.7000 -0.6100 0.0000 C 0 0 0 0 0 0 1.8300 -1.0800 0.0000 C 0 0 0 0 0 0 1.0800 -0.8000 0.0000 O 0 0 0 0 0 0 1.8300 -1.9300 0.0000 C 0 0 0 0 0 0 0.7700 -1.9300 0.0000 C 0 0 0 0 0 0 0.4300 -1.3400 0.0000 O 0 0 0 0 0 0 0.7700 -2.8000 0.0000 C 0 0 0 0 0 0 -0.7700 -2.8000 0.0000 C 0 0 0 0 0 0 -0.7700 -1.9300 0.0000 C 0 0 0 0 0 0 -0.4300 -1.3400 0.0000 O 0 0 0 0 0 0 -1.8300 -1.9300 0.0000 C 0 0 0 0 0 0 -1.8300 -1.0500 0.0000 C 0 0 0 0 0 0 -1.1600 -0.6700 0.0000 O 0 0 0 0 0 0 -2.7400 -0.6100 0.0000 C 0 0 0 0 0 0 -2.7400 0.2600 0.0000 C 0 0 0 0 0 0 -3.1500 -1.5700 0.0000 C 0 0 0 0 0 0 -2.9300 -3.0200 0.0000 C 0 0 0 0 0 0 2.4700 -1.7600 0.0000 C 0 0 0 0 0 0 2.9300 -3.0300 0.0000 C 0 0 0 0 0 0 2.1700 2.1400 0.0000 C 0 0 0 0 0 0 2.2900 1.0800 0.0000 C 0 0 0 0 0 0 -3.1400 1.1900 0.0000 C 0 0 0 0 0 0 -2.6200 2.8900 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 27 1 0 3 4 1 0 3 34 1 0 3 35 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 2 0 6 9 1 0 7 8 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 30 1 0 16 31 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 23 28 1 0 23 29 1 0 24 25 2 0 24 26 1 0 26 27 1 0 M END > (9543) S51765 > (9543) C28H38O7 > (9543) 486.605529785156 > (9543) > (9543) 120 > (9543) G > (9543) 4 > (9543) MyriaScreenII > (9543) http://myriascreen.com/ > (9543) O=C1C(c2oc(cc2)C(C(=O)CCC(=O)C(C(=O)CCC(=O)C(C(=O)CC1)(C)C)(C)C)(C)C)(C)C > (9543) 2,2,7,7,12,12,17,17-octamethyl-21-oxabicyclo[16.2.1]henicosa-1(20),18-diene-3, 6,8,11,13,16-hexaone > (9543) 7 > (9543) 4 > (9543) 0 > (9543) -4.95702409744263 > (9543) 2.00713086128235 > (9543) 7 > (9543) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -1.9400 -0.9900 0.0000 O 0 0 0 0 0 0 -0.9900 -0.4300 0.0000 C 0 0 0 0 0 0 -0.7500 -0.5700 0.0000 O 0 0 0 0 0 0 -0.9900 0.3800 0.0000 C 0 0 0 0 0 0 -0.4900 0.8800 0.0000 C 0 0 0 0 0 0 0.3900 0.8800 0.0000 O 0 0 0 0 0 0 -0.4900 1.8500 0.0000 O 0 0 0 0 0 0 0.4100 2.3600 0.0000 C 0 0 0 0 0 0 0.4100 3.4000 0.0000 C 0 0 0 0 0 0 -2.8400 0.3800 0.0000 C 0 0 0 0 0 0 -2.8400 -0.4600 0.0000 C 0 0 0 0 0 0 -0.2100 -0.0700 0.0000 C 0 0 0 0 0 0 0.9500 -0.0700 0.0000 C 0 0 0 0 0 0 1.4100 -0.8700 0.0000 C 0 0 0 0 0 0 2.3800 -0.8700 0.0000 C 0 0 0 0 0 0 2.8400 -1.7800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 10 1 0 4 12 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (9544) S518646 > (9544) C12H20O4 > (9544) 228.28840637207 > (9544) > (9544) 120 > (9544) H > (9544) 4 > (9544) MyriaScreenII > (9544) http://myriascreen.com/ > (9544) O1C(=O)C(C(=O)OCC)(CC1)CCCCC > (9544) ethyl 2-oxo-3-pentyl-3,4,5-trihydrofuran-3-carboxylate > (9544) 4 > (9544) 4 > (9544) 7 > (9544) -3.88378572463989 > (9544) 2.95780301094055 > (9544) 4 > (9544) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -1.8900 -1.7100 0.0000 O 0 0 0 0 0 0 -1.0000 -1.1900 0.0000 C 0 0 0 0 0 0 -0.7700 -1.3300 0.0000 O 0 0 0 0 0 0 -1.0000 -0.4200 0.0000 C 0 0 0 0 0 0 -2.7300 -0.4200 0.0000 C 0 0 0 0 0 0 -2.7300 -1.2200 0.0000 C 0 0 0 0 0 0 -0.3400 0.2800 0.0000 C 0 0 0 0 0 0 0.6600 0.2600 0.0000 C 0 0 0 0 0 0 1.7800 0.9000 0.0000 C 0 0 0 0 0 0 2.4800 0.5000 0.0000 O 0 0 0 0 0 0 2.2600 1.7300 0.0000 O 0 0 0 0 0 0 -0.2100 -0.9400 0.0000 C 0 0 0 0 0 0 0.7300 -0.6900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 7 1 0 4 12 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 12 13 1 0 M END > (9545) S518700 > (9545) C9H14O4 > (9545) 186.207763671875 > (9545) > (9545) 120 > (9545) A > (9545) 5 > (9545) MyriaScreenII > (9545) http://myriascreen.com/ > (9545) O1C(=O)C(CC1)(CCC(=O)O)CC > (9545) 3-(3-ethyl-2-oxo-3-3,4,5-trihydrofuryl)propanoic acid > (9545) 4 > (9545) 4 > (9545) 5 > (9545) -3.09374094009399 > (9545) 1.57263541221619 > (9545) 4 > (9545) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -1.1900 -1.4000 0.0000 O 0 0 0 0 0 0 -2.0600 -0.9000 0.0000 C 0 0 0 0 0 0 -2.0600 -0.0400 0.0000 C 0 0 0 0 0 0 -0.2500 -0.0400 0.0000 C 0 0 0 0 0 0 0.2800 0.4900 0.0000 C 0 0 0 0 0 0 1.2000 0.4900 0.0000 O 0 0 0 0 0 0 0.2800 1.4700 0.0000 O 0 0 0 0 0 0 1.1500 1.9800 0.0000 C 0 0 0 0 0 0 1.1500 2.9800 0.0000 C 0 0 0 0 0 0 -0.2500 -0.8600 0.0000 C 0 0 0 0 0 0 0.0000 -1.0100 0.0000 O 0 0 0 0 0 0 0.6700 -0.5700 0.0000 C 0 0 0 0 0 0 1.7600 -0.5400 0.0000 C 0 0 0 0 0 0 2.2600 -1.4100 0.0000 C 0 0 0 0 0 0 -2.7700 -1.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 10 1 0 4 12 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 10 11 2 0 12 13 1 0 13 14 1 0 M END > (9546) S519251 > (9546) C11H18O4 > (9546) 214.261520385742 > (9546) > (9546) 120 > (9546) B > (9546) 5 > (9546) MyriaScreenII > (9546) http://myriascreen.com/ > (9546) O1C(CC(C(=O)OCC)(C1=O)CCC)C > (9546) ethyl 5-methyl-2-oxo-3-propyl-3,4,5-trihydrofuran-3-carboxylate > (9546) 4 > (9546) 4 > (9546) 5 > (9546) -3.65275478363037 > (9546) 2.46069741249084 > (9546) 4 > (9546) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.3900 0.2500 0.0000 N 0 0 0 0 0 0 -0.5000 -0.2700 0.0000 C 0 0 0 0 0 0 -0.5000 -1.2900 0.0000 C 0 0 0 0 0 0 -1.3900 -1.8000 0.0000 N 0 0 0 0 0 0 -2.2800 -1.2900 0.0000 C 0 0 0 0 0 0 -2.2800 -0.2700 0.0000 C 0 0 0 0 0 0 -1.3900 -2.6500 0.0000 C 0 0 0 0 0 0 -0.5100 -3.1600 0.0000 C 0 0 0 0 0 0 0.3800 -2.6500 0.0000 C 0 0 0 0 0 0 1.2600 -3.1600 0.0000 O 0 0 0 0 0 0 2.1400 -2.6500 0.0000 C 0 0 0 0 0 0 3.0300 -3.1600 0.0000 C 0 0 0 0 0 0 3.9100 -2.6500 0.0000 O 0 0 0 0 0 0 -1.3900 1.1100 0.0000 C 0 0 0 0 0 0 -2.2800 1.6300 0.0000 C 0 0 0 0 0 0 -2.2800 2.6500 0.0000 C 0 0 0 0 0 0 -1.3900 3.1600 0.0000 C 0 0 0 0 0 0 -0.5000 2.6500 0.0000 C 0 0 0 0 0 0 -0.5000 1.6300 0.0000 C 0 0 0 0 0 0 -3.0300 1.1900 0.0000 O 0 0 0 0 0 0 -3.9100 1.7100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 14 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 2 0 14 19 1 0 15 16 1 0 15 20 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 1 0 M END > (9547) S520586 > (9547) C16H26N2O3 > (9547) 294.394134521484 > (9547) > (9547) 120 > (9547) C > (9547) 5 > (9547) MyriaScreenII > (9547) http://myriascreen.com/ > (9547) N1(CCN(CC1)CCCOCCO)c1c(cccc1)OC > (9547) 2-{3-[4-(2-methoxyphenyl)piperazinyl]propoxy}ethan-1-ol > (9547) 5 > (9547) 4 > (9547) 7 > (9547) -3.79593586921692 > (9547) 1.44459855556488 > (9547) 3 > (9547) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -3.4900 1.3700 0.0000 Cl 0 0 0 0 0 0 -2.4800 0.7900 0.0000 C 0 0 0 0 0 0 -1.5600 1.3100 0.0000 C 0 0 0 0 0 0 -0.6500 0.7900 0.0000 C 0 0 0 0 0 0 -0.6500 -0.2700 0.0000 C 0 0 0 0 0 0 0.2700 -0.8000 0.0000 N 0 0 0 0 0 0 1.1800 -0.2700 0.0000 C 0 0 0 0 0 0 1.1800 0.7900 0.0000 O 0 0 0 0 0 0 0.2700 1.3100 0.0000 C 0 0 0 0 0 0 0.2700 2.1300 0.0000 O 0 0 0 0 0 0 1.6500 -0.5400 0.0000 C 0 0 0 0 0 0 2.5700 -0.0100 0.0000 C 0 0 0 0 0 0 3.4900 -0.5500 0.0000 C 0 0 0 0 0 0 3.4900 -1.6000 0.0000 C 0 0 0 0 0 0 2.5700 -2.1300 0.0000 C 0 0 0 0 0 0 1.6500 -1.6000 0.0000 C 0 0 0 0 0 0 -1.5600 -0.8000 0.0000 C 0 0 0 0 0 0 -2.4800 -0.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 17 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 2 0 M END > (9548) S524344 > (9548) C14H10ClNO2 > (9548) 259.691650390625 > (9548) > (9548) 120 > (9548) D > (9548) 5 > (9548) MyriaScreenII > (9548) http://myriascreen.com/ > (9548) Clc1cc2c(NC(OC2=O)c2ccccc2)cc1 > (9548) 6-chloro-2-phenyl-2H-benzo[d]1,3-oxazin-4-one > (9548) 3 > (9548) 4 > (9548) 0 > (9548) -4.15440320968628 > (9548) 3.74165177345276 > (9548) 2 > (9548) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 16 0 0 0 0 0 0 0 0999 V2000 -1.6000 -1.1200 0.0000 C 0 0 0 0 0 0 -1.1300 -0.2900 0.0000 C 0 0 0 0 0 0 0.3000 -0.7700 0.0000 C 0 0 0 0 0 0 1.1800 -0.5200 0.0000 C 0 0 0 0 0 0 0.7100 -1.3400 0.0000 C 0 0 0 0 0 0 -0.7500 -0.8600 0.0000 C 0 0 0 0 0 0 -0.7500 0.5000 0.0000 C 0 0 0 0 0 0 0.0700 0.9700 0.0000 C 0 0 0 0 0 0 -1.1300 0.5300 0.0000 C 0 0 0 0 0 0 1.1800 0.3400 0.0000 C 0 0 0 0 0 0 0.0700 1.5400 0.0000 O 0 0 0 0 0 0 -1.1400 -1.5400 0.0000 C 0 0 0 0 0 0 1.7900 -0.8700 0.0000 O 0 0 0 0 0 0 -1.7900 -0.2900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 9 1 0 2 14 1 0 3 4 1 0 4 5 1 0 4 10 1 0 4 13 1 0 5 6 1 0 6 7 1 0 6 12 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 M END > (9549) S527440 > (9549) C12H20O2 > (9549) 196.289596557617 > (9549) > (9549) 120 > (9549) E > (9549) 5 > (9549) MyriaScreenII > (9549) http://myriascreen.com/ > (9549) C1C2(CC3(CC1(CC(C2)(C3)O)C)O)C > (9549) 5,8-dimethyladamantane-1,3-diol > (9549) 2 > (9549) 4 > (9549) 2 > (9549) -3.54984927177429 > (9549) 2.71771717071533 > (9549) 2 > (9549) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 12 0 0 0 0 0 0 0 0999 V2000 3.3400 -0.2300 0.0000 C 0 0 0 0 0 0 3.3400 0.7600 0.0000 O 0 0 0 0 0 0 2.4900 -0.7200 0.0000 O 0 0 0 0 0 0 1.6300 -0.2300 0.0000 C 0 0 0 0 0 0 0.7800 -0.7300 0.0000 C 0 0 0 0 0 0 -0.0800 -0.2400 0.0000 C 0 0 0 0 0 0 -0.0800 0.7500 0.0000 C 0 0 0 0 0 0 -0.9300 -0.7300 0.0000 C 0 0 0 0 0 0 -1.7900 -0.2400 0.0000 C 0 0 0 0 0 0 -2.6400 -0.7400 0.0000 C 0 0 0 0 0 0 -3.5000 -0.2500 0.0000 C 0 0 0 0 0 0 -4.3600 -0.7500 0.0000 C 0 0 0 0 0 0 -3.5000 0.7400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 M END > (9550) S528153 > (9550) C11H20O2 > (9550) 184.278594970703 > (9550) > (9550) 120 > (9550) F > (9550) 5 > (9550) MyriaScreenII > (9550) http://myriascreen.com/ > (9550) C(=O)OCCC(C)CC\C=C(\C)C > (9550) 3,7-dimethyloct-6-enyl formate > (9550) 2 > (9550) 4 > (9550) 7 > (9550) -4.08582639694214 > (9550) 4.02369928359985 > (9550) 2 > (9550) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 1.1900 0.4300 0.0000 O 0 0 0 0 0 0 2.1800 0.4300 0.0000 C 0 0 0 0 0 0 2.1800 0.9400 0.0000 O 0 0 0 0 0 0 0.6600 0.9500 0.0000 C 0 0 0 0 0 0 0.6600 0.0000 0.0000 C 0 0 0 0 0 0 0.6600 -0.8900 0.0000 C 0 0 0 0 0 0 -1.2100 -0.8900 0.0000 C 0 0 0 0 0 0 -1.2100 0.0000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5500 0.0000 C 0 0 0 0 0 0 -3.1300 -0.0100 0.0000 C 0 0 0 0 0 0 -3.1300 -0.8900 0.0000 C 0 0 0 0 0 0 -2.1700 1.1100 0.0000 C 0 0 0 0 0 0 -0.2800 0.5400 0.0000 C 0 0 0 0 0 0 -1.2100 0.9300 0.0000 C 0 0 0 0 0 0 -0.2600 1.4800 0.0000 C 0 0 0 0 0 0 0.6600 -1.4800 0.0000 C 0 0 0 0 0 0 1.3500 -0.8900 0.0000 C 0 0 0 0 0 0 1.1900 1.4800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 3 2 0 4 5 1 0 4 15 1 0 4 18 1 0 5 6 1 0 5 13 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 13 1 0 8 14 1 0 9 10 1 0 9 12 1 0 10 11 1 0 14 15 1 0 M END > (9551) S528250 > (9551) C16H26O2 > (9551) 250.381240844727 > (9551) > (9551) 120 > (9551) G > (9551) 5 > (9551) MyriaScreenII > (9551) http://myriascreen.com/ > (9551) O(C=O)C1(C2C(C3C(C(CC3)C)(C2)CC1)(C)C)C > (9551) 2,6,6,8-tetramethyltricyclo[5.3.1.0<1,5>]undec-8-yl formate > (9551) 2 > (9551) 3 > (9551) 2 > (9551) -5.07121086120605 > (9551) 6.25656461715698 > (9551) 2 > (9551) 0 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 -1.1600 -1.8000 0.0000 O 0 0 0 0 0 0 -1.9600 -1.9300 0.0000 C 0 0 0 0 0 0 -2.5800 -1.1700 0.0000 C 0 0 0 0 0 0 -3.5600 -1.3300 0.0000 C 0 0 0 0 0 0 -3.9100 -2.2500 0.0000 C 0 0 0 0 0 0 -3.2800 -3.0100 0.0000 C 0 0 0 0 0 0 -2.3000 -2.8500 0.0000 C 0 0 0 0 0 0 -3.6300 -3.9400 0.0000 C 0 0 0 0 0 0 -4.6000 -4.1000 0.0000 C 0 0 0 0 0 0 -5.2200 -3.3400 0.0000 C 0 0 0 0 0 0 -4.8800 -2.4200 0.0000 C 0 0 0 0 0 0 -4.4400 -1.6000 0.0000 C 0 0 0 0 0 0 -4.1800 -0.5700 0.0000 C 0 0 0 0 0 0 -3.8400 0.3600 0.0000 C 0 0 0 0 0 0 -2.8700 0.5200 0.0000 C 0 0 0 0 0 0 -2.2400 -0.2400 0.0000 C 0 0 0 0 0 0 -0.6300 1.0900 0.0000 C 0 0 0 0 0 0 -1.2000 1.7700 0.0000 C 0 0 0 0 0 0 -2.4700 1.5600 0.0000 C 0 0 0 0 0 0 -3.0600 2.2700 0.0000 C 0 0 0 0 0 0 -2.7000 3.2300 0.0000 C 0 0 0 0 0 0 -2.0300 4.0400 0.0000 C 0 0 0 0 0 0 -1.1400 4.5400 0.0000 C 0 0 0 0 0 0 -0.1200 4.7000 0.0000 C 0 0 0 0 0 0 0.0900 5.2700 0.0000 C 0 0 0 0 0 0 0.3300 4.1500 0.0000 C 0 0 0 0 0 0 -4.0200 2.4800 0.0000 C 0 0 0 0 0 0 -3.3900 1.1600 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 7 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 11 1 0 5 12 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 19 1 0 15 28 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 27 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 M END > (9552) S52842 > (9552) C27H42O > (9552) 382.6298828125 > (9552) > (9552) 120 > (9552) H > (9552) 5 > (9552) MyriaScreenII > (9552) http://myriascreen.com/ > (9552) O=C1C2C(C3(C(=C1)C=CCC3)C)CCC1(C2CCC1C(CCCC(C)C)C)C > (9552) 14-((1R)-1,5-dimethylhexyl)-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]hept adeca-5,7-dien-9-one > (9552) 1 > (9552) 3 > (9552) 5 > (9552) -7.24087858200073 > (9552) 10.768651008606 > (9552) 1 > (9552) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 1.9200 1.4300 0.0000 O 0 0 0 0 0 0 1.5700 0.8200 0.0000 C 0 0 0 0 0 0 0.4300 0.8200 0.0000 C 0 0 0 0 0 0 -0.1000 0.0200 0.0000 C 0 0 0 0 0 0 0.4300 -0.7800 0.0000 C 0 0 0 0 0 0 1.5700 -0.7800 0.0000 C 0 0 0 0 0 0 1.9600 -1.4600 0.0000 O 0 0 0 0 0 0 2.1700 0.0500 0.0000 N 0 0 0 0 0 0 0.0900 -1.3900 0.0000 C 0 0 0 0 0 0 -0.2800 -1.3900 0.0000 N 0 0 0 0 0 0 -0.6200 -0.8800 0.0000 C 0 0 0 0 0 0 -1.6600 -0.8800 0.0000 C 0 0 0 0 0 0 -2.1700 0.0200 0.0000 C 0 0 0 0 0 0 -1.6600 0.9100 0.0000 C 0 0 0 0 0 0 -0.6200 0.9100 0.0000 C 0 0 0 0 0 0 0.0600 1.4600 0.0000 C 0 0 0 0 0 0 0.2400 1.7900 0.0000 N 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 8 1 0 3 4 1 0 3 5 1 0 3 16 1 0 4 5 1 0 4 11 1 0 4 15 1 0 5 6 1 0 5 9 1 0 6 7 2 0 6 8 1 0 9 10 3 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 3 0 M END > (9553) S52869 > (9553) C12H11N3O2 > (9553) 229.238357543945 > (9553) > (9553) 120 > (9553) A > (9553) 6 > (9553) MyriaScreenII > (9553) http://myriascreen.com/ > (9553) O=C1C2(C3(C2(C(=O)N1)C#N)CCCCC3)C#N > (9553) 2,4-dioxo-3-azaspiro[bicyclo[3.1.0]hexane-6,1'-cyclohexane]-1,5-dicarbonitrile > (9553) 5 > (9553) 4 > (9553) 0 > (9553) -2.85482263565063 > (9553) 8.03725677542388E-04 > (9553) 2 > (9553) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 21 0 0 0 0 0 0 0 0999 V2000 -2.6200 0.0600 0.0000 C 0 0 0 0 0 0 -2.6200 0.9300 0.0000 O 0 0 0 0 0 0 -1.5500 0.0600 0.0000 C 0 0 0 0 0 0 -0.8600 0.4500 0.0000 C 0 0 0 0 0 0 -0.8600 1.3300 0.0000 S 0 0 0 0 0 0 0.9200 1.3300 0.0000 S 0 0 0 0 0 0 0.9200 0.4500 0.0000 C 0 0 0 0 0 0 0.0400 -0.0600 0.0000 S 0 0 0 0 0 0 1.6100 0.0600 0.0000 C 0 0 0 0 0 0 2.6200 0.0600 0.0000 C 0 0 0 0 0 0 2.6200 0.9300 0.0000 O 0 0 0 0 0 0 3.6800 0.0600 0.0000 O 0 0 0 0 0 0 4.1900 0.9400 0.0000 C 0 0 0 0 0 0 5.2200 0.9400 0.0000 C 0 0 0 0 0 0 1.6100 -0.8200 0.0000 C 0 0 0 0 0 0 2.5000 -1.3300 0.0000 N 0 0 0 0 0 0 -1.5500 -0.7900 0.0000 C 0 0 0 0 0 0 -0.6600 -1.3000 0.0000 N 0 0 0 0 0 0 -3.6800 0.0600 0.0000 O 0 0 0 0 0 0 -4.1900 0.9400 0.0000 C 0 0 0 0 0 0 -5.2200 0.9400 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 19 1 0 3 4 2 0 3 17 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 9 15 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 15 16 3 0 17 18 3 0 19 20 1 0 20 21 1 0 M END > (9554) S53431 > (9554) C12H10N2O4S3 > (9554) 342.420471191406 > (9554) > (9554) 120 > (9554) B > (9554) 6 > (9554) MyriaScreenII > (9554) http://myriascreen.com/ > (9554) C(=O)(/C(=C1/SSC(/S1)=C(\C(=O)OCC)C#N)C#N)OCC > (9554) ethyl 2-cyano-2-{5-[cyano(ethoxycarbonyl)methylene](1,2,4-trithiolan-3-ylidene )}acetate > (9554) 6 > (9554) 4 > (9554) 6 > (9554) -3.66250443458557 > (9554) 1.04577267169952 > (9554) 4 > (9554) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.9000 -1.6600 0.0000 N 0 0 0 0 0 0 -0.0100 -1.1300 0.0000 C 0 0 0 0 0 0 -0.0100 -0.0800 0.0000 C 0 0 0 0 0 0 0.9000 0.4400 0.0000 C 0 0 0 0 0 0 1.7100 1.2500 0.0000 C 0 0 0 0 0 0 1.7100 2.0800 0.0000 O 0 0 0 0 0 0 2.7700 1.2500 0.0000 N 0 0 0 0 0 0 1.8100 -0.0800 0.0000 C 0 0 0 0 0 0 1.8100 -1.1300 0.0000 C 0 0 0 0 0 0 0.1200 1.2200 0.0000 N 0 0 0 0 0 0 -0.6700 1.2200 0.0000 C 0 0 0 0 0 0 -1.1900 0.3200 0.0000 C 0 0 0 0 0 0 -2.2400 0.3200 0.0000 C 0 0 0 0 0 0 -2.7700 1.2200 0.0000 C 0 0 0 0 0 0 -2.2400 2.1300 0.0000 C 0 0 0 0 0 0 -1.1900 2.1300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 1 0 4 10 1 0 5 6 2 0 5 7 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (9555) S535850 > (9555) C12H23N3O > (9555) 225.334243774414 > (9555) > (9555) 120 > (9555) C > (9555) 6 > (9555) MyriaScreenII > (9555) http://myriascreen.com/ > (9555) N1CCC(C(=O)N)(CC1)NC1CCCCC1 > (9555) 4-(cyclohexylamino)piperidine-4-carboxamide > (9555) 4 > (9555) 4 > (9555) 3 > (9555) -2.93234300613403 > (9555) 0.607499301433563 > (9555) 1 > (9555) 4 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.2500 -1.6800 0.0000 N 0 0 0 0 0 0 -0.6500 -1.1600 0.0000 C 0 0 0 0 0 0 -0.6500 -0.1300 0.0000 C 0 0 0 0 0 0 0.2500 0.3900 0.0000 C 0 0 0 0 0 0 1.0300 1.1600 0.0000 C 0 0 0 0 0 0 1.0300 2.1500 0.0000 O 0 0 0 0 0 0 2.0700 1.1600 0.0000 N 0 0 0 0 0 0 1.1500 -0.1300 0.0000 C 0 0 0 0 0 0 1.1500 -1.1600 0.0000 C 0 0 0 0 0 0 -0.5600 1.2100 0.0000 N 0 0 0 0 0 0 -1.5500 1.1500 0.0000 C 0 0 0 0 0 0 -2.0700 2.0500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 1 0 4 10 1 0 5 6 2 0 5 7 1 0 8 9 1 0 10 11 1 0 11 12 1 0 M END > (9556) S535869 > (9556) C8H17N3O > (9556) 171.242599487305 > (9556) > (9556) 120 > (9556) D > (9556) 6 > (9556) MyriaScreenII > (9556) http://myriascreen.com/ > (9556) N1CCC(C(=O)N)(CC1)NCC > (9556) 4-(ethylamino)piperidine-4-carboxamide > (9556) 4 > (9556) 4 > (9556) 3 > (9556) -2.1084246635437 > (9556) -1.16138672828674 > (9556) 1 > (9556) 4 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.8100 0.2700 0.0000 C 0 0 0 0 0 0 -0.0300 0.2700 0.0000 C 0 0 0 0 0 0 0.4800 1.1600 0.0000 C 0 0 0 0 0 0 1.5000 1.1600 0.0000 C 0 0 0 0 0 0 2.0100 0.2700 0.0000 C 0 0 0 0 0 0 1.5000 -0.6100 0.0000 C 0 0 0 0 0 0 0.4800 -0.6100 0.0000 C 0 0 0 0 0 0 1.8200 -1.1500 0.0000 C 0 0 0 0 0 0 1.3000 -2.0400 0.0000 N 0 0 0 0 0 0 2.6700 0.2700 0.0000 N 0 0 0 0 0 0 -0.8300 -1.1600 0.0000 C 0 0 0 0 0 0 -0.6400 -1.4700 0.0000 N 0 0 0 0 0 0 -1.3200 -0.6100 0.0000 C 0 0 0 0 0 0 -2.3400 -0.6100 0.0000 C 0 0 0 0 0 0 -2.8500 0.2700 0.0000 C 0 0 0 0 0 0 -2.3400 1.1600 0.0000 C 0 0 0 0 0 0 -1.3200 1.1600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 2 0 1 17 1 0 2 3 1 0 2 7 1 0 2 11 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 6 8 1 0 8 9 3 0 11 12 3 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (9557) S537098 > (9557) C14H13N3 > (9557) 223.277435302734 > (9557) > (9557) 120 > (9557) E > (9557) 6 > (9557) MyriaScreenII > (9557) http://myriascreen.com/ > (9557) c1(ccccc1)C1(CCC(=C(C1)C#N)N)C#N > (9557) 6-amino-3-phenylcyclohex-1(6)-ene-1,3-dicarbonitrile > (9557) 3 > (9557) 4 > (9557) 0 > (9557) -3.5901403427124 > (9557) 2.13232803344727 > (9557) 0 > (9557) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 28 0 0 0 0 0 0 0 0999 V2000 1.5500 1.7900 0.0000 O 0 0 0 0 0 0 1.5500 1.0000 0.0000 C 0 0 0 0 0 0 0.6100 0.4500 0.0000 C 0 0 0 0 0 0 -0.2000 0.9000 0.0000 C 0 0 0 0 0 0 -1.0100 0.4500 0.0000 C 0 0 0 0 0 0 -1.0100 -0.4600 0.0000 C 0 0 0 0 0 0 -1.8200 -0.9500 0.0000 C 0 0 0 0 0 0 -1.8200 -1.8900 0.0000 C 0 0 0 0 0 0 -2.6300 -2.3400 0.0000 C 0 0 0 0 0 0 -3.4400 -1.8900 0.0000 C 0 0 0 0 0 0 -3.4400 -0.9500 0.0000 C 0 0 0 0 0 0 -2.6300 -0.4600 0.0000 C 0 0 0 0 0 0 -4.1600 -1.4900 0.0000 O 0 0 0 0 0 0 -1.0100 -2.3400 0.0000 C 0 0 0 0 0 0 -0.2000 -1.8900 0.0000 C 0 0 0 0 0 0 -0.2000 -0.9500 0.0000 C 0 0 0 0 0 0 0.6100 -0.4600 0.0000 C 0 0 0 0 0 0 2.6200 -0.4600 0.0000 C 0 0 0 0 0 0 2.6200 0.3800 0.0000 C 0 0 0 0 0 0 3.4000 0.8000 0.0000 C 0 0 0 0 0 0 3.4000 1.7900 0.0000 C 0 0 0 0 0 0 4.1600 2.3400 0.0000 O 0 0 0 0 0 0 -1.8200 -0.1100 0.0000 C 0 0 0 0 0 0 0.6100 1.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 21 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 17 1 0 3 24 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 16 1 0 7 8 1 0 7 12 1 0 7 23 1 0 8 9 1 0 8 14 2 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 M END > (9558) S540056 > (9558) C21H30O3 > (9558) 330.467407226563 > (9558) > (9558) 120 > (9558) F > (9558) 6 > (9558) MyriaScreenII > (9558) http://myriascreen.com/ > (9558) O1C2C3(CCC4C5(C(=CCC4C3CC2CC1=O)CC(CC5)O)C)C > (9558) 16-hydroxy-9,13-dimethyl-7-oxapentacyclo[10.8.0.0<2,9>.0<4,8>.0<13,18>]icos-18 -en-6-one > (9558) 3 > (9558) 3 > (9558) 1 > (9558) -5.43617391586304 > (9558) 6.42087268829346 > (9558) 3 > (9558) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 27 0 0 0 0 0 0 0 0999 V2000 1.9800 2.8100 0.0000 O 0 0 0 0 0 0 1.9800 2.0100 0.0000 C 0 0 0 0 0 0 1.9800 1.3800 0.0000 C 0 0 0 0 0 0 1.0500 0.8400 0.0000 C 0 0 0 0 0 0 0.2200 1.3200 0.0000 C 0 0 0 0 0 0 -0.6000 0.8400 0.0000 C 0 0 0 0 0 0 -0.6000 -0.1100 0.0000 C 0 0 0 0 0 0 -1.4200 -0.5800 0.0000 C 0 0 0 0 0 0 -1.4200 -1.5400 0.0000 C 0 0 0 0 0 0 -2.2500 -2.0100 0.0000 C 0 0 0 0 0 0 -3.0700 -1.5400 0.0000 C 0 0 0 0 0 0 -3.0700 -0.5800 0.0000 C 0 0 0 0 0 0 -2.2500 -0.1100 0.0000 C 0 0 0 0 0 0 -0.6000 -2.0100 0.0000 C 0 0 0 0 0 0 0.2200 -1.5400 0.0000 C 0 0 0 0 0 0 0.2200 -0.5900 0.0000 C 0 0 0 0 0 0 1.0500 -0.1100 0.0000 C 0 0 0 0 0 0 3.0700 -0.1100 0.0000 C 0 0 0 0 0 0 3.0700 0.7400 0.0000 C 0 0 0 0 0 0 -0.6000 -2.8100 0.0000 O 0 0 0 0 0 0 -1.4200 0.2100 0.0000 C 0 0 0 0 0 0 1.0500 1.7900 0.0000 C 0 0 0 0 0 0 2.9300 2.0100 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 23 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 17 1 0 4 22 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 13 1 0 8 21 1 0 9 10 1 0 9 11 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 14 20 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (9559) S540102 > (9559) C21H32O2 > (9559) 316.48388671875 > (9559) > (9559) 120 > (9559) G > (9559) 6 > (9559) MyriaScreenII > (9559) http://myriascreen.com/ > (9559) O=C(C1C2(CCC3C4(C5(CC5CC4)C(CC3C2CC1)O)C)C)C > (9559) 14-acetyl-8-hydroxy-2,15-dimethylpentacyclo[8.7.0.0<2,7>.0<5,7>.0<11,15>]hepta decane > (9559) 2 > (9559) 3 > (9559) 2 > (9559) -5.37324094772339 > (9559) 6.26792860031128 > (9559) 2 > (9559) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 27 0 0 0 0 0 0 0 0999 V2000 -3.8500 1.7100 0.0000 O 0 0 0 0 0 0 -3.2400 1.3500 0.0000 C 0 0 0 0 0 0 -3.2400 0.3400 0.0000 C 0 0 0 0 0 0 -2.3600 -0.1600 0.0000 C 0 0 0 0 0 0 -1.4800 0.3400 0.0000 C 0 0 0 0 0 0 -1.4800 1.3500 0.0000 C 0 0 0 0 0 0 -2.3600 1.8600 0.0000 C 0 0 0 0 0 0 -2.3600 2.4800 0.0000 C 0 0 0 0 0 0 -0.8100 1.7400 0.0000 C 0 0 0 0 0 0 -0.6900 0.7900 0.0000 C 0 0 0 0 0 0 -0.6900 -0.1200 0.0000 C 0 0 0 0 0 0 0.8200 0.3400 0.0000 C 0 0 0 0 0 0 2.0200 -0.3400 0.0000 C 0 0 0 0 0 0 2.9000 0.1600 0.0000 C 0 0 0 0 0 0 3.7800 -0.3500 0.0000 C 0 0 0 0 0 0 3.7800 -1.3500 0.0000 C 0 0 0 0 0 0 4.5400 -1.7900 0.0000 O 0 0 0 0 0 0 2.9000 -1.8600 0.0000 C 0 0 0 0 0 0 2.0200 -1.3500 0.0000 C 0 0 0 0 0 0 0.7600 -2.0900 0.0000 C 0 0 0 0 0 0 2.9000 -2.4800 0.0000 C 0 0 0 0 0 0 4.4500 0.0400 0.0000 C 0 0 0 0 0 0 2.9000 0.8100 0.0000 C 0 0 0 0 0 0 0.7300 -1.0900 0.0000 C 0 0 0 0 0 0 -2.3600 -0.7500 0.0000 C 0 0 0 0 0 0 -4.5400 -0.4100 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 7 1 0 3 4 2 0 3 26 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 10 1 0 5 11 1 0 6 7 2 0 6 9 1 0 7 8 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 19 1 0 13 24 1 0 14 15 2 0 14 23 1 0 15 16 1 0 15 22 1 0 16 17 2 0 16 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 M END > (9560) S54365 > (9560) C24H34O2 > (9560) 354.532745361328 > (9560) > (9560) 120 > (9560) H > (9560) 6 > (9560) MyriaScreenII > (9560) http://myriascreen.com/ > (9560) O=C1C(=C(C(C(=C1C)C)(C)CCC1(C(=C(C(=O)C(=C1C)C)C)C)C)C)C > (9560) 2,3,4,5,6-pentamethyl-4-[2-(1,2,3,5,6-pentamethyl-4-oxocyclohexa-2,5-dienyl)et hyl]cyclohexa-2,5-dien-1-one > (9560) 2 > (9560) 3 > (9560) 3 > (9560) -6.32197618484497 > (9560) 8.31368160247803 > (9560) 2 > (9560) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 1.7800 0.2100 0.0000 C 0 0 0 0 0 0 0.8000 0.0000 0.0000 C 0 0 0 0 0 0 0.1300 0.7400 0.0000 C 0 0 0 0 0 0 -0.8400 0.5300 0.0000 C 0 0 0 0 0 0 -1.1500 -0.4100 0.0000 C 0 0 0 0 0 0 -0.4900 -1.1600 0.0000 C 0 0 0 0 0 0 0.4900 -0.9600 0.0000 C 0 0 0 0 0 0 -2.1500 -0.4200 0.0000 C 0 0 0 0 0 0 -2.4600 0.5300 0.0000 C 0 0 0 0 0 0 -1.6500 1.1200 0.0000 C 0 0 0 0 0 0 2.0900 1.1600 0.0000 O 0 0 0 0 0 0 2.4600 -0.5300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 1 0 M END > (9561) ST094794 > (9561) C10H10O2 > (9561) 162.188201904297 > (9561) > (9561) 120 > (9561) A > (9561) 7 > (9561) MyriaScreenII > (9561) http://myriascreen.com/ > (9561) C(c1cc2CCCc2cc1)(=O)O > (9561) indane-5-carboxylic acid > (9561) 2 > (9561) 4 > (9561) 2 > (9561) -3.52157425880432 > (9561) 3.22706151008606 > (9561) 2 > (9561) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.6700 0.1100 0.0000 N 0 0 0 0 0 0 0.3400 -0.8500 0.0000 C 0 0 0 0 0 0 -0.6700 -0.8500 0.0000 S 0 0 0 0 0 0 -0.9100 0.1100 0.0000 C 0 0 0 0 0 0 -0.1400 0.7000 0.0000 C 0 0 0 0 0 0 -0.1400 1.7100 0.0000 O 0 0 0 0 0 0 -1.9300 0.3600 0.0000 C 0 0 0 0 0 0 -2.6000 -0.3600 0.0000 C 0 0 0 0 0 0 -3.5600 -0.1300 0.0000 C 0 0 0 0 0 0 -4.0400 -1.0300 0.0000 C 0 0 0 0 0 0 -3.4400 -1.7100 0.0000 C 0 0 0 0 0 0 -2.5100 -1.3600 0.0000 S 0 0 0 0 0 0 -3.9500 0.8400 0.0000 C 0 0 0 0 0 0 0.9500 -1.6600 0.0000 S 0 0 0 0 0 0 1.6700 0.4100 0.0000 C 0 0 0 0 0 0 2.4000 -0.2600 0.0000 C 0 0 0 0 0 0 3.3200 -0.0300 0.0000 C 0 0 0 0 0 0 4.0400 -0.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 9 13 1 0 10 11 2 0 11 12 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (9562) ST094798 > (9562) C13H15NOS3 > (9562) 297.466247558594 > (9562) > (9562) 120 > (9562) B > (9562) 7 > (9562) MyriaScreenII > (9562) http://myriascreen.com/ > (9562) N1(C(SC(/C1=O)=C\c1c(ccs1)C)=S)CCCC > (9562) 3-butyl-5-[(3-methyl(2-thienyl))methylene]-2-thioxo-1,3-thiazolidin-4-one > (9562) 2 > (9562) 4 > (9562) 4 > (9562) -4.46308135986328 > (9562) 3.7016978263855 > (9562) 1 > (9562) 0 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 1.4200 0.6400 0.0000 N 0 0 0 0 0 0 1.5500 -0.3300 0.0000 C 0 0 0 0 0 0 0.5900 -0.7400 0.0000 S 0 0 0 0 0 0 -0.1300 -0.0200 0.0000 C 0 0 0 0 0 0 0.3700 0.8300 0.0000 C 0 0 0 0 0 0 -0.0400 1.8400 0.0000 O 0 0 0 0 0 0 -1.0700 -0.1500 0.0000 C 0 0 0 0 0 0 -1.4900 -1.0000 0.0000 C 0 0 0 0 0 0 -0.9800 -1.8400 0.0000 O 0 0 0 0 0 0 -2.4600 -0.9100 0.0000 O 0 0 0 0 0 0 2.4600 -0.5800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 11 2 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > (9563) ST094801 > (9563) C5H5NO4S > (9563) 175.1650390625 > (9563) > (9563) 120 > (9563) C > (9563) 7 > (9563) MyriaScreenII > (9563) http://myriascreen.com/ > (9563) N1C(SC(C1=O)CC(=O)O)=O > (9563) 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid > (9563) 5 > (9563) 4 > (9563) 3 > (9563) -1.77372705936432 > (9563) -2.01914644241333 > (9563) 4 > (9563) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.5000 1.2300 0.0000 C 0 0 0 0 0 0 -0.0900 0.4200 0.0000 C 0 0 0 0 0 0 -1.0400 0.7300 0.0000 C 0 0 0 0 0 0 -1.0400 1.7300 0.0000 C 0 0 0 0 0 0 -0.0900 2.0400 0.0000 O 0 0 0 0 0 0 -1.9000 2.2300 0.0000 C 0 0 0 0 0 0 -2.7700 1.7300 0.0000 C 0 0 0 0 0 0 -2.7700 0.7200 0.0000 C 0 0 0 0 0 0 -1.9000 0.2300 0.0000 C 0 0 0 0 0 0 -3.6300 0.2300 0.0000 C 0 0 0 0 0 0 -3.6400 -0.7800 0.0000 O 0 0 0 0 0 0 -4.5000 0.7200 0.0000 O 0 0 0 0 0 0 -4.5000 1.7100 0.0000 C 0 0 0 0 0 0 0.2300 -0.5300 0.0000 O 0 0 0 0 0 0 1.5000 1.2300 0.0000 C 0 0 0 0 0 0 2.0000 0.3700 0.0000 C 0 0 0 0 0 0 3.0000 0.3700 0.0000 C 0 0 0 0 0 0 3.5000 -0.4900 0.0000 C 0 0 0 0 0 0 3.0000 -1.3600 0.0000 C 0 0 0 0 0 0 2.0000 -1.3600 0.0000 C 0 0 0 0 0 0 1.5000 -0.5000 0.0000 C 0 0 0 0 0 0 3.5100 -2.2300 0.0000 O 0 0 0 0 0 0 4.5000 -2.2300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 2 0 2 3 1 0 2 14 2 0 3 4 1 0 3 9 2 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 19 22 1 0 20 21 1 0 22 23 1 0 M END > (9564) ST094804 > (9564) C18H14O5 > (9564) 310.30615234375 > (9564) > (9564) 120 > (9564) D > (9564) 7 > (9564) MyriaScreenII > (9564) http://myriascreen.com/ > (9564) C1(/C(c2cc(C(=O)OC)ccc2O1)=O)=C/c1ccc(cc1)OC > (9564) methyl 2-[(4-methoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylate > (9564) 5 > (9564) 4 > (9564) 2 > (9564) -4.30734539031982 > (9564) 3.15574550628662 > (9564) 5 > (9564) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.5000 1.5200 0.0000 S 0 0 0 0 0 0 -0.8100 0.5700 0.0000 C 0 0 0 0 0 0 -0.0100 -0.0200 0.0000 C 0 0 0 0 0 0 -0.0100 -1.0200 0.0000 N 0 0 0 0 0 0 -0.8800 -1.5200 0.0000 C 0 0 0 0 0 0 -1.7400 -1.0100 0.0000 C 0 0 0 0 0 0 -2.6500 -1.4100 0.0000 S 0 0 0 0 0 0 -3.3100 -0.6700 0.0000 C 0 0 0 0 0 0 -2.8100 0.1900 0.0000 C 0 0 0 0 0 0 -1.8400 -0.0100 0.0000 C 0 0 0 0 0 0 -0.8900 -2.5200 0.0000 O 0 0 0 0 0 0 0.8500 -1.5200 0.0000 C 0 0 0 0 0 0 1.7200 -1.0300 0.0000 C 0 0 0 0 0 0 1.8300 -0.0400 0.0000 S 0 0 0 0 0 0 2.8100 0.1600 0.0000 C 0 0 0 0 0 0 3.3100 -0.7100 0.0000 C 0 0 0 0 0 0 2.6400 -1.4400 0.0000 C 0 0 0 0 0 0 0.8000 0.5700 0.0000 C 0 0 0 0 0 0 0.4900 1.5200 0.0000 C 0 0 0 0 0 0 -1.5000 1.6900 0.0000 O 0 0 0 0 0 0 -0.3700 2.5200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 2 0 1 21 2 0 2 3 1 0 3 4 1 0 3 18 1 0 4 5 1 0 4 12 1 0 5 6 1 0 5 11 2 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 M END > (9565) ST094805 > (9565) C14H15NO3S3 > (9565) 341.476043701172 > (9565) > (9565) 120 > (9565) E > (9565) 7 > (9565) MyriaScreenII > (9565) http://myriascreen.com/ > (9565) S1(CC(N(C(c2sccc2)=O)Cc2sccc2)CC1)(=O)=O > (9565) N-(1,1-dioxothiolan-3-yl)-2-thienyl-N-(2-thienylmethyl)carboxamide > (9565) 4 > (9565) 4 > (9565) 4 > (9565) -4.00358915328979 > (9565) 1.64579641819 > (9565) 3 > (9565) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.1100 0.5100 0.0000 C 0 0 0 0 0 0 -0.8200 0.9300 0.0000 C 0 0 0 0 0 0 -1.4700 0.1800 0.0000 C 0 0 0 0 0 0 -0.9600 -0.6800 0.0000 C 0 0 0 0 0 0 0.0200 -0.4700 0.0000 O 0 0 0 0 0 0 -1.4400 -1.5500 0.0000 C 0 0 0 0 0 0 -2.4400 -1.5700 0.0000 C 0 0 0 0 0 0 -2.9600 -0.7100 0.0000 C 0 0 0 0 0 0 -2.4600 0.1600 0.0000 C 0 0 0 0 0 0 -3.9600 -0.7100 0.0000 C 0 0 0 0 0 0 -4.4500 -1.5900 0.0000 O 0 0 0 0 0 0 -4.4700 0.1500 0.0000 O 0 0 0 0 0 0 -3.9900 1.0200 0.0000 C 0 0 0 0 0 0 -1.0500 1.9100 0.0000 O 0 0 0 0 0 0 0.9800 1.0400 0.0000 C 0 0 0 0 0 0 1.8500 0.5400 0.0000 C 0 0 0 0 0 0 2.7000 1.0600 0.0000 C 0 0 0 0 0 0 3.5800 0.5800 0.0000 C 0 0 0 0 0 0 3.5900 -0.4200 0.0000 C 0 0 0 0 0 0 4.4600 -0.9100 0.0000 S 0 0 0 0 0 0 4.4700 -1.9100 0.0000 C 0 0 0 0 0 0 2.7400 -0.9400 0.0000 C 0 0 0 0 0 0 1.8600 -0.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 2 0 2 3 1 0 2 14 2 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 15 16 1 0 16 17 1 0 16 23 2 0 17 18 2 0 18 19 1 0 19 20 1 0 19 22 2 0 20 21 1 0 22 23 1 0 M END > (9566) ST094809 > (9566) C18H14O4S > (9566) 326.372772216797 > (9566) > (9566) 120 > (9566) F > (9566) 7 > (9566) MyriaScreenII > (9566) http://myriascreen.com/ > (9566) C1(/C(c2cc(C(=O)OC)ccc2O1)=O)=C\c1ccc(cc1)SC > (9566) methyl 2-[(4-methylthiophenyl)methylene]-3-oxobenzo[b]furan-5-carboxylate > (9566) 4 > (9566) 4 > (9566) 2 > (9566) -4.67312812805176 > (9566) 4.10312938690186 > (9566) 4 > (9566) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 1.3500 2.5300 0.0000 C 0 0 0 0 0 0 2.3400 2.6000 0.0000 C 0 0 0 0 0 0 2.5800 3.5700 0.0000 C 0 0 0 0 0 0 1.7300 4.1000 0.0000 C 0 0 0 0 0 0 0.9600 3.4600 0.0000 O 0 0 0 0 0 0 1.7700 5.1000 0.0000 C 0 0 0 0 0 0 2.6500 5.5600 0.0000 C 0 0 0 0 0 0 3.5000 5.0300 0.0000 C 0 0 0 0 0 0 3.4600 4.0400 0.0000 C 0 0 0 0 0 0 4.3900 5.5100 0.0000 C 0 0 0 0 0 0 5.2400 4.9800 0.0000 O 0 0 0 0 0 0 4.4200 6.5000 0.0000 O 0 0 0 0 0 0 3.5700 7.0300 0.0000 C 0 0 0 0 0 0 2.9800 1.8400 0.0000 O 0 0 0 0 0 0 0.8200 1.6800 0.0000 C 0 0 0 0 0 0 1.2900 0.8000 0.0000 C 0 0 0 0 0 0 2.2900 0.7800 0.0000 C 0 0 0 0 0 0 2.7700 -0.1000 0.0000 C 0 0 0 0 0 0 2.2500 -0.9600 0.0000 C 0 0 0 0 0 0 1.2400 -0.9300 0.0000 C 0 0 0 0 0 0 0.7700 -0.0500 0.0000 C 0 0 0 0 0 0 2.7200 -1.8400 0.0000 O 0 0 0 0 0 0 3.7200 -1.8700 0.0000 C 0 0 0 0 0 0 4.1900 -2.7500 0.0000 C 0 0 0 0 0 0 5.1900 -2.7800 0.0000 C 0 0 0 0 0 0 3.7800 -0.1200 0.0000 O 0 0 0 0 0 0 4.2500 -1.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 2 0 2 3 1 0 2 14 2 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 18 26 1 0 19 20 2 0 19 22 1 0 20 21 1 0 22 23 1 0 23 24 1 0 24 25 2 0 26 27 1 0 M END > (9567) ST094812 > (9567) C21H18O6 > (9567) 366.370330810547 > (9567) > (9567) 120 > (9567) G > (9567) 7 > (9567) MyriaScreenII > (9567) http://myriascreen.com/ > (9567) C1(/C(c2cc(C(=O)OC)ccc2O1)=O)=C/c1cc(OC)c(cc1)OCC=C > (9567) methyl 2-[(3-methoxy-4-prop-2-enyloxyphenyl)methylene]-3-oxobenzo[b]furan-5-ca rboxylate > (9567) 6 > (9567) 4 > (9567) 7 > (9567) -4.77867841720581 > (9567) 3.88199830055237 > (9567) 6 > (9567) 0 $$$$ 12131116032D http://www.chemnavigator.com 29 31 0 0 0 0 0 0 0 0999 V2000 1.1000 2.9700 0.0000 C 0 0 0 0 0 0 2.0900 3.0500 0.0000 C 0 0 0 0 0 0 2.3400 4.0100 0.0000 C 0 0 0 0 0 0 1.4900 4.5400 0.0000 C 0 0 0 0 0 0 0.7200 3.9100 0.0000 O 0 0 0 0 0 0 1.5300 5.5400 0.0000 C 0 0 0 0 0 0 2.4100 6.0000 0.0000 C 0 0 0 0 0 0 3.2600 5.4600 0.0000 C 0 0 0 0 0 0 3.2100 4.4800 0.0000 C 0 0 0 0 0 0 4.1500 5.9400 0.0000 C 0 0 0 0 0 0 4.9900 5.4000 0.0000 O 0 0 0 0 0 0 4.1900 6.9300 0.0000 O 0 0 0 0 0 0 3.3400 7.4700 0.0000 C 0 0 0 0 0 0 2.7400 2.2800 0.0000 O 0 0 0 0 0 0 0.5600 2.1200 0.0000 C 0 0 0 0 0 0 1.0300 1.2500 0.0000 C 0 0 0 0 0 0 2.0200 1.2100 0.0000 C 0 0 0 0 0 0 2.5100 0.3400 0.0000 C 0 0 0 0 0 0 1.9800 -0.5200 0.0000 C 0 0 0 0 0 0 0.9600 -0.4900 0.0000 C 0 0 0 0 0 0 0.5000 0.3900 0.0000 C 0 0 0 0 0 0 2.4600 -1.4100 0.0000 O 0 0 0 0 0 0 3.4500 -1.4400 0.0000 C 0 0 0 0 0 0 3.9300 -2.3200 0.0000 C 0 0 0 0 0 0 4.9200 -2.3500 0.0000 C 0 0 0 0 0 0 5.4000 -3.2200 0.0000 C 0 0 0 0 0 0 5.4500 -1.5000 0.0000 C 0 0 0 0 0 0 3.5100 0.3100 0.0000 O 0 0 0 0 0 0 3.9800 -0.5600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 2 0 2 3 1 0 2 14 2 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 18 28 1 0 19 20 2 0 19 22 1 0 20 21 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 28 29 1 0 M END > (9568) ST094816 > (9568) C23H24O6 > (9568) 396.439971923828 > (9568) > (9568) 120 > (9568) H > (9568) 7 > (9568) MyriaScreenII > (9568) http://myriascreen.com/ > (9568) C1(/C(c2cc(C(=O)OC)ccc2O1)=O)=C/c1cc(OC)c(cc1)OCCC(C)C > (9568) methyl 2-{[3-methoxy-4-(3-methylbutoxy)phenyl]methylene}-3-oxobenzo[b]furan-5- carboxylate > (9568) 6 > (9568) 4 > (9568) 8 > (9568) -5.29936408996582 > (9568) 5.03367710113525 > (9568) 6 > (9568) 0 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 1.8200 2.4700 0.0000 C 0 0 0 0 0 0 2.8200 2.5400 0.0000 C 0 0 0 0 0 0 3.0600 3.5000 0.0000 C 0 0 0 0 0 0 2.2100 4.0400 0.0000 C 0 0 0 0 0 0 1.4500 3.4000 0.0000 O 0 0 0 0 0 0 2.2600 5.0300 0.0000 C 0 0 0 0 0 0 3.1300 5.5000 0.0000 C 0 0 0 0 0 0 3.9900 4.9600 0.0000 C 0 0 0 0 0 0 3.9400 3.9700 0.0000 C 0 0 0 0 0 0 4.8700 5.4300 0.0000 C 0 0 0 0 0 0 5.7100 4.8900 0.0000 O 0 0 0 0 0 0 4.9200 6.4300 0.0000 O 0 0 0 0 0 0 4.0700 6.9600 0.0000 C 0 0 0 0 0 0 3.4600 1.7700 0.0000 O 0 0 0 0 0 0 1.2900 1.6200 0.0000 C 0 0 0 0 0 0 1.7600 0.7400 0.0000 C 0 0 0 0 0 0 1.2400 -0.1100 0.0000 C 0 0 0 0 0 0 1.7100 -0.9900 0.0000 C 0 0 0 0 0 0 2.7100 -1.0300 0.0000 C 0 0 0 0 0 0 3.2400 -0.1600 0.0000 C 0 0 0 0 0 0 2.7600 0.7100 0.0000 C 0 0 0 0 0 0 4.2500 -0.1900 0.0000 O 0 0 0 0 0 0 4.7200 -1.0700 0.0000 C 0 0 0 0 0 0 3.1900 -1.9000 0.0000 O 0 0 0 0 0 0 2.6900 -2.7600 0.0000 C 0 0 0 0 0 0 1.1900 -1.8400 0.0000 O 0 0 0 0 0 0 0.1900 -1.8100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 2 0 2 3 1 0 2 14 2 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 18 26 1 0 19 20 1 0 19 24 1 0 20 21 2 0 20 22 1 0 22 23 1 0 24 25 1 0 26 27 1 0 M END > (9569) ST094817 > (9569) C20H18O7 > (9569) 370.358734130859 > (9569) > (9569) 120 > (9569) A > (9569) 8 > (9569) MyriaScreenII > (9569) http://myriascreen.com/ > (9569) C1(/C(c2cc(C(=O)OC)ccc2O1)=O)=C/c1cc(OC)c(c(c1)OC)OC > (9569) methyl 3-oxo-2-[(3,4,5-trimethoxyphenyl)methylene]benzo[b]furan-5-carboxylate > (9569) 7 > (9569) 4 > (9569) 4 > (9569) -4.42595767974854 > (9569) 2.8574857711792 > (9569) 7 > (9569) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.2800 0.5500 0.0000 C 0 0 0 0 0 0 0.8400 1.3700 0.0000 C 0 0 0 0 0 0 1.7900 1.0800 0.0000 C 0 0 0 0 0 0 1.8400 0.0800 0.0000 C 0 0 0 0 0 0 0.8900 -0.2500 0.0000 O 0 0 0 0 0 0 2.7100 -0.3900 0.0000 C 0 0 0 0 0 0 3.5600 0.1400 0.0000 C 0 0 0 0 0 0 3.5300 1.1400 0.0000 C 0 0 0 0 0 0 2.6400 1.6100 0.0000 C 0 0 0 0 0 0 4.3700 1.6900 0.0000 C 0 0 0 0 0 0 4.3300 2.6800 0.0000 O 0 0 0 0 0 0 5.2500 1.2100 0.0000 O 0 0 0 0 0 0 5.3000 0.2200 0.0000 C 0 0 0 0 0 0 0.5100 2.3400 0.0000 O 0 0 0 0 0 0 -0.7400 0.5100 0.0000 C 0 0 0 0 0 0 -1.3400 -0.2900 0.0000 C 0 0 0 0 0 0 -2.3300 -0.1700 0.0000 C 0 0 0 0 0 0 -2.9200 -0.9700 0.0000 C 0 0 0 0 0 0 -2.5300 -1.8800 0.0000 C 0 0 0 0 0 0 -1.5300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.9400 -1.2000 0.0000 C 0 0 0 0 0 0 -3.1200 -2.6800 0.0000 O 0 0 0 0 0 0 -3.9100 -0.8500 0.0000 O 0 0 0 0 0 0 -4.3100 0.0700 0.0000 C 0 0 0 0 0 0 -5.3000 0.1800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 2 0 2 3 1 0 2 14 2 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 22 1 0 20 21 2 0 23 24 1 0 24 25 1 0 M END > (9570) ST094822 > (9570) C19H16O6 > (9570) 340.332427978516 > (9570) > (9570) 120 > (9570) B > (9570) 8 > (9570) MyriaScreenII > (9570) http://myriascreen.com/ > (9570) C1(/C(c2cc(C(=O)OC)ccc2O1)=O)=C\c1cc(OCC)c(cc1)O > (9570) methyl 2-[(3-ethoxy-4-hydroxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylat e > (9570) 6 > (9570) 4 > (9570) 6 > (9570) -4.27311086654663 > (9570) 2.90179705619812 > (9570) 6 > (9570) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.3200 1.0100 0.0000 C 0 0 0 0 0 0 0.2500 1.8400 0.0000 C 0 0 0 0 0 0 1.2000 1.5500 0.0000 C 0 0 0 0 0 0 1.2300 0.5400 0.0000 C 0 0 0 0 0 0 0.2900 0.2100 0.0000 O 0 0 0 0 0 0 2.1200 0.0700 0.0000 C 0 0 0 0 0 0 2.9700 0.6100 0.0000 C 0 0 0 0 0 0 2.9200 1.6100 0.0000 C 0 0 0 0 0 0 2.0500 2.0800 0.0000 C 0 0 0 0 0 0 3.7700 2.1400 0.0000 C 0 0 0 0 0 0 3.7400 3.1400 0.0000 O 0 0 0 0 0 0 4.6600 1.6800 0.0000 O 0 0 0 0 0 0 4.7000 0.6800 0.0000 C 0 0 0 0 0 0 -0.0800 2.7900 0.0000 O 0 0 0 0 0 0 -1.3300 0.9800 0.0000 C 0 0 0 0 0 0 -1.9300 0.1800 0.0000 C 0 0 0 0 0 0 -1.5300 -0.7300 0.0000 C 0 0 0 0 0 0 -2.1200 -1.5300 0.0000 C 0 0 0 0 0 0 -3.1200 -1.4200 0.0000 C 0 0 0 0 0 0 -3.7100 -2.2200 0.0000 N 0 0 0 0 0 0 -4.7000 -2.1100 0.0000 C 0 0 0 0 0 0 -3.3100 -3.1400 0.0000 C 0 0 0 0 0 0 -3.5100 -0.5000 0.0000 C 0 0 0 0 0 0 -2.9200 0.3000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 2 0 2 3 1 0 2 14 2 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 15 16 1 0 16 17 1 0 16 24 2 0 17 18 2 0 18 19 1 0 19 20 1 0 19 23 2 0 20 21 1 0 20 22 1 0 23 24 1 0 M END > (9571) ST094827 > (9571) C19H17NO4 > (9571) 323.348327636719 > (9571) > (9571) 120 > (9571) C > (9571) 8 > (9571) MyriaScreenII > (9571) http://myriascreen.com/ > (9571) C1(/C(c2cc(C(=O)OC)ccc2O1)=O)=C\c1ccc(cc1)N(C)C > (9571) methyl 2-{[4-(dimethylamino)phenyl]methylene}-3-oxobenzo[b]furan-5-carboxylate > (9571) 5 > (9571) 4 > (9571) 2 > (9571) -4.58150720596313 > (9571) 3.63713359832764 > (9571) 4 > (9571) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.1900 1.1600 0.0000 C 0 0 0 0 0 0 -0.4000 1.9700 0.0000 C 0 0 0 0 0 0 -1.3500 1.6600 0.0000 C 0 0 0 0 0 0 -1.3500 0.6600 0.0000 C 0 0 0 0 0 0 -0.4000 0.3500 0.0000 O 0 0 0 0 0 0 -2.2200 0.1500 0.0000 C 0 0 0 0 0 0 -3.0900 0.6500 0.0000 C 0 0 0 0 0 0 -3.0900 1.6500 0.0000 C 0 0 0 0 0 0 -2.2200 2.1600 0.0000 C 0 0 0 0 0 0 -3.9500 2.1500 0.0000 C 0 0 0 0 0 0 -3.9500 3.1500 0.0000 O 0 0 0 0 0 0 -4.8200 1.6500 0.0000 O 0 0 0 0 0 0 -5.6900 2.1500 0.0000 C 0 0 0 0 0 0 -0.1000 2.9200 0.0000 O 0 0 0 0 0 0 1.1900 1.1600 0.0000 C 0 0 0 0 0 0 1.6900 0.3000 0.0000 C 0 0 0 0 0 0 1.1800 -0.5600 0.0000 C 0 0 0 0 0 0 1.6800 -1.4300 0.0000 C 0 0 0 0 0 0 2.6800 -1.4300 0.0000 C 0 0 0 0 0 0 3.1800 -0.5600 0.0000 C 0 0 0 0 0 0 2.6800 0.3000 0.0000 C 0 0 0 0 0 0 3.1900 -2.2900 0.0000 O 0 0 0 0 0 0 4.1900 -2.2900 0.0000 C 0 0 0 0 0 0 4.6900 -3.1500 0.0000 C 0 0 0 0 0 0 5.6900 -3.1500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 2 0 2 3 1 0 2 14 2 0 3 4 1 0 3 9 2 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 22 23 1 0 23 24 1 0 24 25 2 0 M END > (9572) ST094828 > (9572) C20H16O5 > (9572) 336.344055175781 > (9572) > (9572) 120 > (9572) D > (9572) 8 > (9572) MyriaScreenII > (9572) http://myriascreen.com/ > (9572) C1(/C(c2cc(C(=O)OC)ccc2O1)=O)=C\c1ccc(cc1)OCC=C > (9572) methyl 3-oxo-2-[(4-prop-2-enyloxyphenyl)methylene]benzo[b]furan-5-carboxylate > (9572) 5 > (9572) 4 > (9572) 4 > (9572) -4.76023292541504 > (9572) 4.16336822509766 > (9572) 5 > (9572) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.2400 -0.0500 0.0000 C 0 0 0 0 0 0 -0.8500 0.7600 0.0000 C 0 0 0 0 0 0 -1.7900 0.4500 0.0000 C 0 0 0 0 0 0 -1.7800 -0.5500 0.0000 C 0 0 0 0 0 0 -0.8200 -0.8600 0.0000 O 0 0 0 0 0 0 -2.6300 -1.0500 0.0000 C 0 0 0 0 0 0 -3.5000 -0.5500 0.0000 C 0 0 0 0 0 0 -3.5100 0.4300 0.0000 C 0 0 0 0 0 0 -2.6600 0.9400 0.0000 C 0 0 0 0 0 0 -4.3900 0.9200 0.0000 C 0 0 0 0 0 0 -5.2500 0.4100 0.0000 O 0 0 0 0 0 0 -4.4100 1.9200 0.0000 O 0 0 0 0 0 0 -5.1200 2.6400 0.0000 C 0 0 0 0 0 0 -0.5500 1.7200 0.0000 O 0 0 0 0 0 0 0.7600 -0.0400 0.0000 C 0 0 0 0 0 0 1.2700 -0.9000 0.0000 C 0 0 0 0 0 0 2.2600 -0.8900 0.0000 C 0 0 0 0 0 0 2.7400 -0.0100 0.0000 O 0 0 0 0 0 0 3.7500 0.0000 0.0000 C 0 0 0 0 0 0 4.2500 0.8700 0.0000 C 0 0 0 0 0 0 5.2500 0.8900 0.0000 C 0 0 0 0 0 0 2.7700 -1.7500 0.0000 C 0 0 0 0 0 0 2.2700 -2.6300 0.0000 C 0 0 0 0 0 0 1.2700 -2.6400 0.0000 C 0 0 0 0 0 0 0.7700 -1.7700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 2 0 2 3 1 0 2 14 2 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 15 16 1 0 16 17 1 0 16 25 2 0 17 18 1 0 17 22 2 0 18 19 1 0 19 20 1 0 20 21 2 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (9573) ST094831 > (9573) C20H16O5 > (9573) 336.344055175781 > (9573) > (9573) 120 > (9573) E > (9573) 8 > (9573) MyriaScreenII > (9573) http://myriascreen.com/ > (9573) C1(/C(c2cc(C(=O)OC)ccc2O1)=O)=C\c1c(OCC=C)cccc1 > (9573) methyl 3-oxo-2-[(2-prop-2-enyloxyphenyl)methylene]benzo[b]furan-5-carboxylate > (9573) 5 > (9573) 4 > (9573) 6 > (9573) -4.75931692123413 > (9573) 4.16004943847656 > (9573) 5 > (9573) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.6400 0.4100 0.0000 C 0 0 0 0 0 0 0.3400 0.3800 0.0000 N 0 0 0 0 0 0 0.6200 -0.6000 0.0000 C 0 0 0 0 0 0 -0.2000 -1.1600 0.0000 O 0 0 0 0 0 0 -0.9900 -0.5400 0.0000 C 0 0 0 0 0 0 -1.9600 -0.8100 0.0000 N 0 0 0 0 0 0 -2.2100 -1.7800 0.0000 C 0 0 0 0 0 0 -3.1700 -2.0500 0.0000 C 0 0 0 0 0 0 1.5700 -0.9400 0.0000 C 0 0 0 0 0 0 1.8400 -1.9000 0.0000 O 0 0 0 0 0 0 2.8300 -1.9300 0.0000 C 0 0 0 0 0 0 3.1700 -0.9600 0.0000 C 0 0 0 0 0 0 2.3900 -0.3800 0.0000 C 0 0 0 0 0 0 -1.2100 1.2200 0.0000 C 0 0 0 0 0 0 -1.7700 2.0500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 14 1 0 2 3 2 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 3 0 M END > (9574) ST094837 > (9574) C10H9N3O2 > (9574) 203.200485229492 > (9574) > (9574) 120 > (9574) F > (9574) 8 > (9574) MyriaScreenII > (9574) http://myriascreen.com/ > (9574) c1(nc(c2occc2)oc1NCC)C#N > (9574) 5-(ethylamino)-2-(2-furyl)-1,3-oxazole-4-carbonitrile > (9574) 5 > (9574) 4 > (9574) 2 > (9574) -2.97557759284973 > (9574) 0.762202858924866 > (9574) 2 > (9574) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 1.3700 0.0400 0.0000 C 0 0 0 0 0 0 1.4700 -0.9600 0.0000 N 0 0 0 0 0 0 2.4500 -1.1600 0.0000 C 0 0 0 0 0 0 2.9500 -0.2800 0.0000 N 0 0 0 0 0 0 2.2800 0.4400 0.0000 N 0 0 0 0 0 0 2.8600 -2.0800 0.0000 N 0 0 0 0 0 0 0.5000 0.5400 0.0000 C 0 0 0 0 0 0 -0.3800 0.0500 0.0000 O 0 0 0 0 0 0 -1.2400 0.5600 0.0000 C 0 0 0 0 0 0 -1.2100 1.5700 0.0000 C 0 0 0 0 0 0 -0.3400 2.0500 0.0000 O 0 0 0 0 0 0 0.5200 1.5400 0.0000 C 0 0 0 0 0 0 -2.0600 2.0800 0.0000 C 0 0 0 0 0 0 -2.9400 1.6000 0.0000 C 0 0 0 0 0 0 -2.9500 0.6000 0.0000 C 0 0 0 0 0 0 -2.1100 0.0900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 7 1 0 2 3 1 0 3 4 2 0 3 6 1 0 4 5 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 2 0 9 16 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (9575) ST094840 > (9575) C10H10N4O2 > (9575) 218.21516418457 > (9575) > (9575) 120 > (9575) G > (9575) 8 > (9575) MyriaScreenII > (9575) http://myriascreen.com/ > (9575) c1([nH]c(N)nn1)C1Oc2ccccc2OC1 > (9575) 5-(2H,3H-benzo[e]1,4-dioxin-2-yl)-4H-1,2,4-triazole-3-ylamine > (9575) 6 > (9575) 4 > (9575) 1 > (9575) -3.00904226303101 > (9575) 1.03392767906189 > (9575) 2 > (9575) 3 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 0.1000 -0.5200 0.0000 C 0 0 0 0 0 0 0.4100 -1.4900 0.0000 C 0 0 0 0 0 0 -0.4100 -2.0600 0.0000 O 0 0 0 0 0 0 -1.2100 -1.4600 0.0000 N 0 0 0 0 0 0 -0.8900 -0.5100 0.0000 C 0 0 0 0 0 0 -1.3700 0.3600 0.0000 C 0 0 0 0 0 0 -0.8600 1.2100 0.0000 C 0 0 0 0 0 0 0.1400 1.2000 0.0000 C 0 0 0 0 0 0 0.6200 0.3300 0.0000 C 0 0 0 0 0 0 0.6400 2.0600 0.0000 C 0 0 0 0 0 0 1.3700 -1.8100 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 M END > (9576) ST094842 > (9576) C8H12N2O > (9576) 152.196166992188 > (9576) > (9576) 120 > (9576) H > (9576) 8 > (9576) MyriaScreenII > (9576) http://myriascreen.com/ > (9576) c12c(onc1CCC(C2)C)N > (9576) 5-methyl-4,5,6,7-tetrahydrobenzo[1,2-c]isoxazole-3-ylamine > (9576) 3 > (9576) 4 > (9576) 0 > (9576) -3.07126569747925 > (9576) 1.79040610790253 > (9576) 1 > (9576) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -1.7000 -0.5800 0.0000 S 0 0 0 0 0 0 -0.8900 0.0000 0.0000 C 0 0 0 0 0 0 -1.1900 0.9600 0.0000 N 0 0 0 0 0 0 -2.1800 0.9700 0.0000 N 0 0 0 0 0 0 -2.5000 0.0300 0.0000 C 0 0 0 0 0 0 -3.4600 -0.2600 0.0000 N 0 0 0 0 0 0 0.0600 -0.3300 0.0000 S 0 0 0 0 0 0 0.8100 0.3300 0.0000 C 0 0 0 0 0 0 1.7700 0.0100 0.0000 C 0 0 0 0 0 0 1.9600 -0.9700 0.0000 O 0 0 0 0 0 0 2.5100 0.6700 0.0000 C 0 0 0 0 0 0 3.4600 0.3500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 M END > (9577) ST094843 > (9577) C5H9N3O2S2 > (9577) 207.277481079102 > (9577) > (9577) 120 > (9577) A > (9577) 9 > (9577) MyriaScreenII > (9577) http://myriascreen.com/ > (9577) s1c(nnc1N)SCC(O)CO > (9577) 3-(5-amino-1,3,4-thiadiazol-2-ylthio)propane-1,2-diol > (9577) 5 > (9577) 4 > (9577) 6 > (9577) -2.11495065689087 > (9577) -1.27782678604126 > (9577) 2 > (9577) 4 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -0.3400 -0.7100 0.0000 N 0 0 0 0 0 0 -1.2100 -1.2100 0.0000 C 0 0 0 0 0 0 -2.0800 -0.7200 0.0000 C 0 0 0 0 0 0 -2.0800 0.2900 0.0000 C 0 0 0 0 0 0 -1.2200 0.8000 0.0000 C 0 0 0 0 0 0 -0.3500 0.3000 0.0000 N 0 0 0 0 0 0 -1.2300 1.7900 0.0000 N 0 0 0 0 0 0 -0.3700 2.3000 0.0000 C 0 0 0 0 0 0 0.5000 1.8000 0.0000 C 0 0 0 0 0 0 1.3600 2.3000 0.0000 C 0 0 0 0 0 0 2.2200 1.8100 0.0000 N 0 0 0 0 0 0 2.3300 0.8200 0.0000 C 0 0 0 0 0 0 3.3300 0.6200 0.0000 N 0 0 0 0 0 0 3.8100 1.4800 0.0000 C 0 0 0 0 0 0 3.1300 2.2200 0.0000 C 0 0 0 0 0 0 -2.9500 0.7900 0.0000 C 0 0 0 0 0 0 -3.8100 0.2900 0.0000 C 0 0 0 0 0 0 -3.8100 -0.7100 0.0000 C 0 0 0 0 0 0 -2.9500 -1.2100 0.0000 C 0 0 0 0 0 0 -1.0100 -2.2000 0.0000 N 0 0 0 0 0 0 -0.0100 -2.3000 0.0000 N 0 0 0 0 0 0 0.4100 -1.3800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 22 1 0 2 3 1 0 2 20 2 0 3 4 1 0 3 19 2 0 4 5 1 0 4 16 2 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 21 1 0 21 22 2 0 M END > (9578) ST094852 > (9578) C15H15N7 > (9578) 293.331268310547 > (9578) > (9578) 120 > (9578) B > (9578) 9 > (9578) MyriaScreenII > (9578) http://myriascreen.com/ > (9578) n12c(c3ccccc3c(n1)NCCCn1cncc1)nnc2 > (9578) 7-hydro-1,2,4-triazolo[4,3-c]phthalazin-5-yl(3-imidazolylpropyl)amine > (9578) 7 > (9578) 4 > (9578) 4 > (9578) -4.36212491989136 > (9578) 3.3220591545105 > (9578) 0 > (9578) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.5300 -0.2700 0.0000 S 0 0 0 0 0 0 -1.7200 0.3200 0.0000 C 0 0 0 0 0 0 -0.9100 -0.2700 0.0000 C 0 0 0 0 0 0 0.0400 0.0400 0.0000 N 0 0 0 0 0 0 0.7000 -0.7200 0.0000 C 0 0 0 0 0 0 1.6800 -0.5400 0.0000 C 0 0 0 0 0 0 2.1000 0.3600 0.0000 C 0 0 0 0 0 0 3.0800 0.2400 0.0000 C 0 0 0 0 0 0 3.2700 -0.7500 0.0000 C 0 0 0 0 0 0 2.4100 -1.2300 0.0000 S 0 0 0 0 0 0 1.6200 1.2300 0.0000 C 0 0 0 0 0 0 -1.2200 -1.2300 0.0000 C 0 0 0 0 0 0 -2.2300 -1.2300 0.0000 C 0 0 0 0 0 0 -3.2100 0.4600 0.0000 O 0 0 0 0 0 0 -3.2700 -0.9400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 14 2 0 1 15 2 0 2 3 1 0 3 4 1 0 3 12 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 7 11 1 0 8 9 2 0 9 10 1 0 12 13 1 0 M END > (9579) ST094855 > (9579) C10H15NO2S2 > (9579) 245.366638183594 > (9579) HCl > (9579) 120 > (9579) C > (9579) 9 > (9579) MyriaScreenII > (9579) http://myriascreen.com/ > (9579) S1(CC(NCc2c(ccs2)C)CC1)(=O)=O > (9579) 3-{[(3-methyl-2-thienyl)methyl]amino}thiolane-1,1-dione > (9579) 3 > (9579) 4 > (9579) 3 > (9579) -3.1212100982666 > (9579) 0.414770305156708 > (9579) 2 > (9579) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 29 0 0 0 0 0 0 0 0999 V2000 3.0900 0.3000 0.0000 C 0 0 0 0 0 0 2.8300 1.2800 0.0000 C 0 0 0 0 0 0 1.9200 1.6600 0.0000 N 0 0 0 0 0 0 1.1600 1.0800 0.0000 C 0 0 0 0 0 0 0.2700 1.4500 0.0000 C 0 0 0 0 0 0 0.1500 2.3900 0.0000 N 0 0 0 0 0 0 0.9100 2.9800 0.0000 C 0 0 0 0 0 0 0.7900 3.9200 0.0000 C 0 0 0 0 0 0 -0.8600 3.7100 0.0000 C 0 0 0 0 0 0 -0.7300 2.7600 0.0000 C 0 0 0 0 0 0 -0.4900 0.8700 0.0000 C 0 0 0 0 0 0 -0.4800 -0.0800 0.0000 O 0 0 0 0 0 0 -1.3900 -0.3900 0.0000 C 0 0 0 0 0 0 -1.9400 0.3700 0.0000 C 0 0 0 0 0 0 -1.4100 1.1500 0.0000 C 0 0 0 0 0 0 3.7100 1.7800 0.0000 O 0 0 0 0 0 0 2.6300 -0.6400 0.0000 C 0 0 0 0 0 0 2.8900 -1.6300 0.0000 C 0 0 0 0 0 0 3.8600 -1.7700 0.0000 C 0 0 0 0 0 0 4.3000 -0.8000 0.0000 C 0 0 0 0 0 0 4.0600 0.1700 0.0000 C 0 0 0 0 0 0 3.4700 -1.2400 0.0000 C 0 0 0 0 0 0 2.5600 -1.1400 0.0000 C 0 0 0 0 0 0 2.3200 -0.2100 0.0000 C 0 0 0 0 0 0 2.0200 -2.1300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 21 1 0 1 24 1 0 2 3 1 0 2 16 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 11 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 2 0 14 15 1 0 17 18 1 0 18 19 1 0 18 25 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 M END > (9580) ST094857 > (9580) C21H30N2O2 > (9580) 342.481475830078 > (9580) > (9580) 120 > (9580) D > (9580) 9 > (9580) MyriaScreenII > (9580) http://myriascreen.com/ > (9580) C12(C(NCC(N3CCCC3)c3occc3)=O)CC3CC(C2)CC(C1)C3 > (9580) adamantanyl-N-(2-(2-furyl)-2-pyrrolidinylethyl)carboxamide > (9580) 4 > (9580) 3 > (9580) 3 > (9580) -5.52623176574707 > (9580) 6.48155736923218 > (9580) 2 > (9580) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 2.1600 0.7600 0.0000 S 0 0 0 0 0 0 1.3000 0.2500 0.0000 N 0 0 0 0 0 0 0.4300 0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.7500 0.0000 N 0 0 0 0 0 0 0.4400 -1.2400 0.0000 C 0 0 0 0 0 0 1.3100 -0.7500 0.0000 C 0 0 0 0 0 0 -1.2900 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -0.7600 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2600 0.0000 C 0 0 0 0 0 0 -3.0300 -2.2600 0.0000 N 0 0 0 0 0 0 -3.9000 -2.7700 0.0000 C 0 0 0 0 0 0 -4.7600 -2.2600 0.0000 C 0 0 0 0 0 0 -4.7600 -1.2600 0.0000 C 0 0 0 0 0 0 -3.9000 -0.7600 0.0000 C 0 0 0 0 0 0 2.6600 -0.0800 0.0000 O 0 0 0 0 0 0 1.6600 1.6300 0.0000 O 0 0 0 0 0 0 3.0200 1.2600 0.0000 C 0 0 0 0 0 0 3.9000 0.7600 0.0000 C 0 0 0 0 0 0 4.7600 1.2700 0.0000 C 0 0 0 0 0 0 4.7600 2.2700 0.0000 C 0 0 0 0 0 0 3.8800 2.7700 0.0000 C 0 0 0 0 0 0 3.0200 2.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 16 2 0 1 17 2 0 1 18 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (9581) ST094860 > (9581) C17H21N3O2S > (9581) 331.438751220703 > (9581) > (9581) 120 > (9581) E > (9581) 9 > (9581) MyriaScreenII > (9581) http://myriascreen.com/ > (9581) S(N1CCN(CC1)CCc1ncccc1)(=O)(=O)c1ccccc1 > (9581) 1-(phenylsulfonyl)-4-(2-(2-pyridyl)ethyl)piperazine > (9581) 5 > (9581) 4 > (9581) 2 > (9581) -4.12546062469482 > (9581) 1.72254967689514 > (9581) 2 > (9581) 0 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 1.7400 0.7600 0.0000 S 0 0 0 0 0 0 0.8700 0.2500 0.0000 N 0 0 0 0 0 0 0.0000 0.7500 0.0000 C 0 0 0 0 0 0 -0.8600 0.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.7600 0.0000 N 0 0 0 0 0 0 0.0100 -1.2500 0.0000 C 0 0 0 0 0 0 0.8800 -0.7500 0.0000 C 0 0 0 0 0 0 -1.7200 -1.2500 0.0000 C 0 0 0 0 0 0 -2.5900 -0.7600 0.0000 C 0 0 0 0 0 0 -3.4600 -1.2600 0.0000 C 0 0 0 0 0 0 -3.4600 -2.2700 0.0000 C 0 0 0 0 0 0 -4.3300 -2.7700 0.0000 C 0 0 0 0 0 0 -5.2000 -2.2700 0.0000 N 0 0 0 0 0 0 -5.2000 -1.2700 0.0000 C 0 0 0 0 0 0 -4.3300 -0.7600 0.0000 C 0 0 0 0 0 0 2.6000 1.2600 0.0000 C 0 0 0 0 0 0 3.4700 0.7600 0.0000 C 0 0 0 0 0 0 4.3400 1.2700 0.0000 C 0 0 0 0 0 0 4.3300 2.2700 0.0000 C 0 0 0 0 0 0 3.4600 2.7700 0.0000 C 0 0 0 0 0 0 2.6000 2.2600 0.0000 C 0 0 0 0 0 0 5.2000 2.7700 0.0000 F 0 0 0 0 0 0 1.2400 1.6200 0.0000 O 0 0 0 0 0 0 2.2400 -0.0900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 23 2 0 1 24 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (9582) ST094861 > (9582) C17H20FN3O2S > (9582) 349.429229736328 > (9582) > (9582) 120 > (9582) F > (9582) 9 > (9582) MyriaScreenII > (9582) http://myriascreen.com/ > (9582) S(N1CCN(CC1)CCc1ccncc1)(c1ccc(cc1)F)(=O)=O > (9582) 4-fluoro-1-{[4-(2-(4-pyridyl)ethyl)piperazinyl]sulfonyl}benzene > (9582) 5 > (9582) 4 > (9582) 1 > (9582) -4.09592962265015 > (9582) 1.58314478397369 > (9582) 2 > (9582) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 2.5000 0.8600 0.0000 N 0 0 0 0 0 0 2.1900 -0.0900 0.0000 C 0 0 0 0 0 0 3.0000 -0.6800 0.0000 O 0 0 0 0 0 0 3.8000 -0.0900 0.0000 N 0 0 0 0 0 0 3.4800 0.8700 0.0000 C 0 0 0 0 0 0 4.0600 1.6800 0.0000 N 0 0 0 0 0 0 1.2400 -0.4000 0.0000 C 0 0 0 0 0 0 1.0300 -1.3800 0.0000 C 0 0 0 0 0 0 0.0800 -1.6800 0.0000 C 0 0 0 0 0 0 -0.6700 -1.0100 0.0000 C 0 0 0 0 0 0 -0.4600 -0.0300 0.0000 C 0 0 0 0 0 0 0.4900 0.2800 0.0000 C 0 0 0 0 0 0 -1.6200 -1.3200 0.0000 C 0 0 0 0 0 0 -2.3600 -0.6400 0.0000 C 0 0 0 0 0 0 -3.3200 -0.9500 0.0000 C 0 0 0 0 0 0 -4.0600 -0.2800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (9583) ST094864 > (9583) C12H21N3O > (9583) 223.318359375 > (9583) > (9583) 120 > (9583) G > (9583) 9 > (9583) MyriaScreenII > (9583) http://myriascreen.com/ > (9583) n1c(onc1N)C1CCC(CC1)CCCC > (9583) 5-(4-butylcyclohexyl)-1,2,4-oxadiazole-3-ylamine > (9583) 4 > (9583) 4 > (9583) 4 > (9583) -4.00666189193726 > (9583) 3.61275887489319 > (9583) 1 > (9583) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.3700 -1.2500 0.0000 C 0 0 0 0 0 0 0.3900 -0.2400 0.0000 C 0 0 0 0 0 0 -0.5400 0.0800 0.0000 C 0 0 0 0 0 0 -1.1400 -0.7200 0.0000 C 0 0 0 0 0 0 -0.5700 -1.5400 0.0000 S 0 0 0 0 0 0 -2.1400 -0.7100 0.0000 C 0 0 0 0 0 0 -0.8500 1.0300 0.0000 C 0 0 0 0 0 0 -0.1700 1.7600 0.0000 C 0 0 0 0 0 0 1.2700 0.2600 0.0000 C 0 0 0 0 0 0 2.1400 -0.2600 0.0000 N 0 0 0 0 0 0 2.1200 -1.2600 0.0000 C 0 0 0 0 0 0 1.2400 -1.7600 0.0000 N 0 0 0 0 0 0 1.2900 1.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 12 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 6 1 0 7 8 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 M END > (9584) ST094868 > (9584) C9H10N2OS > (9584) 194.257278442383 > (9584) > (9584) 120 > (9584) H > (9584) 9 > (9584) MyriaScreenII > (9584) http://myriascreen.com/ > (9584) c12c(c(CC)c(s1)C)c(=O)[nH]cn2 > (9584) 5-ethyl-6-methyl-3-hydrothiopheno[2,3-d]pyrimidin-4-one > (9584) 3 > (9584) 4 > (9584) 1 > (9584) -3.12311291694641 > (9584) 1.18443417549133 > (9584) 1 > (9584) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.3800 0.2200 0.0000 C 0 0 0 0 0 0 -1.3600 0.2400 0.0000 N 0 0 0 0 0 0 -1.7000 -0.7100 0.0000 C 0 0 0 0 0 0 -0.9100 -1.3200 0.0000 O 0 0 0 0 0 0 -0.0900 -0.7500 0.0000 C 0 0 0 0 0 0 0.8600 -1.0800 0.0000 N 0 0 0 0 0 0 1.6100 -0.4300 0.0000 C 0 0 0 0 0 0 2.5600 -0.7600 0.0000 C 0 0 0 0 0 0 3.3200 -0.1100 0.0000 C 0 0 0 0 0 0 3.1400 0.8700 0.0000 O 0 0 0 0 0 0 4.2700 -0.4400 0.0000 O 0 0 0 0 0 0 -2.6500 -0.9900 0.0000 C 0 0 0 0 0 0 -2.9800 -1.9400 0.0000 S 0 0 0 0 0 0 -3.9800 -1.9100 0.0000 C 0 0 0 0 0 0 -4.2700 -0.9400 0.0000 C 0 0 0 0 0 0 -3.4600 -0.3800 0.0000 C 0 0 0 0 0 0 0.2200 1.0200 0.0000 C 0 0 0 0 0 0 -0.1700 1.9400 0.0000 S 0 0 0 0 0 0 1.2100 0.9000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 17 1 0 2 3 2 0 3 4 1 0 3 12 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 18 2 0 17 19 1 0 M END > (9585) ST094870 > (9585) C11H11N3O3S2 > (9585) 297.358764648438 > (9585) > (9585) 120 > (9585) A > (9585) 10 > (9585) MyriaScreenII > (9585) http://myriascreen.com/ > (9585) c1(nc(c2sccc2)oc1NCCC(=O)O)C(=S)N > (9585) 3-{[4-(aminothioxomethyl)-2-(2-thienyl)-1,3-oxazol-5-yl]amino}propanoic acid > (9585) 6 > (9585) 4 > (9585) 6 > (9585) -2.98658347129822 > (9585) 0.131169810891151 > (9585) 3 > (9585) 4 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -2.6200 -0.9200 0.0000 C 0 0 0 0 0 0 -1.6400 -0.9400 0.0000 N 0 0 0 0 0 0 -1.2900 -0.0100 0.0000 C 0 0 0 0 0 0 -2.0700 0.6100 0.0000 O 0 0 0 0 0 0 -2.9000 0.0600 0.0000 N 0 0 0 0 0 0 -0.3300 0.2600 0.0000 C 0 0 0 0 0 0 0.4200 -0.4100 0.0000 C 0 0 0 0 0 0 1.3700 -0.1000 0.0000 C 0 0 0 0 0 0 1.6900 0.8600 0.0000 N 0 0 0 0 0 0 2.6900 0.8600 0.0000 C 0 0 0 0 0 0 3.0000 -0.1000 0.0000 N 0 0 0 0 0 0 2.1900 -0.6900 0.0000 O 0 0 0 0 0 0 3.2800 1.6700 0.0000 C 0 0 0 0 0 0 4.2800 1.6700 0.0000 S 0 0 0 0 0 0 4.5800 2.6200 0.0000 C 0 0 0 0 0 0 3.7500 3.2100 0.0000 C 0 0 0 0 0 0 2.9700 2.6200 0.0000 C 0 0 0 0 0 0 -3.2400 -1.7000 0.0000 C 0 0 0 0 0 0 -2.9600 -2.6600 0.0000 S 0 0 0 0 0 0 -3.8000 -3.2100 0.0000 C 0 0 0 0 0 0 -4.5800 -2.5900 0.0000 C 0 0 0 0 0 0 -4.2500 -1.6700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 18 1 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (9586) ST094872 > (9586) C14H10N4O2S2 > (9586) 330.391174316406 > (9586) > (9586) 120 > (9586) B > (9586) 10 > (9586) MyriaScreenII > (9586) http://myriascreen.com/ > (9586) c1(nc(CCc2nc(c3sccc3)no2)on1)c1sccc1 > (9586) 2-{5-[2-(3-(2-thienyl)-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}thioph ene > (9586) 6 > (9586) 4 > (9586) 5 > (9586) -4.13410711288452 > (9586) 2.53081440925598 > (9586) 2 > (9586) 0 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 1.8800 -0.6200 0.0000 C 0 0 0 0 0 0 2.3100 0.2800 0.0000 N 0 0 0 0 0 0 1.8800 1.1800 0.0000 C 0 0 0 0 0 0 0.9100 1.4000 0.0000 C 0 0 0 0 0 0 0.1300 0.7800 0.0000 C 0 0 0 0 0 0 0.1300 -0.2200 0.0000 C 0 0 0 0 0 0 0.9100 -0.8400 0.0000 C 0 0 0 0 0 0 -0.7800 1.2200 0.0000 C 0 0 0 0 0 0 -1.6100 0.6600 0.0000 C 0 0 0 0 0 0 -2.5100 1.0900 0.0000 C 0 0 0 0 0 0 2.5100 -1.4000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 11 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 1 0 M END > (9587) ST094873 > (9587) C9H17NO > (9587) 155.240127563477 > (9587) > (9587) 120 > (9587) C > (9587) 10 > (9587) MyriaScreenII > (9587) http://myriascreen.com/ > (9587) C1(NCCC(CC1)CCC)=O > (9587) 5-propylazaperhydroepin-2-one > (9587) 2 > (9587) 4 > (9587) 2 > (9587) -3.17725992202759 > (9587) 1.68684887886047 > (9587) 1 > (9587) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -2.8400 -0.6600 0.0000 S 0 0 0 0 0 0 -1.9000 -0.3500 0.0000 C 0 0 0 0 0 0 -1.9000 0.6200 0.0000 C 0 0 0 0 0 0 -1.0900 1.2100 0.0000 N 0 0 0 0 0 0 -0.1700 0.8100 0.0000 C 0 0 0 0 0 0 0.6200 1.4200 0.0000 N 0 0 0 0 0 0 1.5400 1.0200 0.0000 C 0 0 0 0 0 0 1.8400 0.0500 0.0000 C 0 0 0 0 0 0 2.8400 0.0600 0.0000 S 0 0 0 0 0 0 2.3100 -0.7800 0.0000 O 0 0 0 0 0 0 3.8000 -0.2400 0.0000 O 0 0 0 0 0 0 3.1600 1.0200 0.0000 C 0 0 0 0 0 0 2.3600 1.6000 0.0000 C 0 0 0 0 0 0 -0.1000 -0.1900 0.0000 O 0 0 0 0 0 0 -2.8400 0.9500 0.0000 C 0 0 0 0 0 0 -3.4300 0.1500 0.0000 C 0 0 0 0 0 0 -2.5000 -1.6000 0.0000 O 0 0 0 0 0 0 -3.8000 -0.9700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 17 2 0 1 18 2 0 2 3 1 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 1 0 5 14 2 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 15 16 1 0 M END > (9588) ST094875 > (9588) C9H16N2O5S2 > (9588) 296.368530273438 > (9588) > (9588) 120 > (9588) D > (9588) 10 > (9588) MyriaScreenII > (9588) http://myriascreen.com/ > (9588) S1(CC(NC(NC2CS(=O)(=O)CC2)=O)CC1)(=O)=O > (9588) N-(1,1-dioxothiolan-3-yl)[(1,1-dioxothiolan-3-yl)amino]carboxamide > (9588) 7 > (9588) 4 > (9588) 2 > (9588) -2.29526281356812 > (9588) -2.54842638969421 > (9588) 5 > (9588) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.8300 0.4000 0.0000 C 0 0 0 0 0 0 1.6900 -0.5800 0.0000 C 0 0 0 0 0 0 2.5800 -1.0300 0.0000 O 0 0 0 0 0 0 3.2700 -0.3200 0.0000 C 0 0 0 0 0 0 2.8500 0.5500 0.0000 N 0 0 0 0 0 0 4.2900 -0.4600 0.0000 C 0 0 0 0 0 0 0.7900 -1.0300 0.0000 N 0 0 0 0 0 0 -0.0400 -0.4900 0.0000 C 0 0 0 0 0 0 -0.9400 -0.9100 0.0000 C 0 0 0 0 0 0 -1.7500 -0.3500 0.0000 C 0 0 0 0 0 0 -2.6800 -0.8000 0.0000 N 0 0 0 0 0 0 -3.5000 -0.2100 0.0000 C 0 0 0 0 0 0 -4.2900 -0.8200 0.0000 N 0 0 0 0 0 0 -3.9600 -1.7700 0.0000 C 0 0 0 0 0 0 -2.9700 -1.7500 0.0000 C 0 0 0 0 0 0 1.1100 1.0700 0.0000 C 0 0 0 0 0 0 0.3600 1.7700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 16 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 3 0 M END > (9589) ST094878 > (9589) C11H13N5O > (9589) 231.25732421875 > (9589) > (9589) 120 > (9589) E > (9589) 10 > (9589) MyriaScreenII > (9589) http://myriascreen.com/ > (9589) c1(c(oc(n1)C)NCCCn1cncc1)C#N > (9589) 5-[(3-imidazolylpropyl)amino]-2-methyl-1,3-oxazole-4-carbonitrile > (9589) 6 > (9589) 4 > (9589) 4 > (9589) -3.04483580589294 > (9589) 0.294259369373322 > (9589) 1 > (9589) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.8700 0.0700 0.0000 N 0 0 0 0 0 0 0.4500 -0.8100 0.0000 C 0 0 0 0 0 0 -0.4900 -0.7300 0.0000 S 0 0 0 0 0 0 -0.7400 0.1900 0.0000 C 0 0 0 0 0 0 0.1100 0.7200 0.0000 C 0 0 0 0 0 0 0.1900 1.7400 0.0000 O 0 0 0 0 0 0 -1.6200 0.6600 0.0000 C 0 0 0 0 0 0 -2.5600 0.1200 0.0000 C 0 0 0 0 0 0 -2.5300 -0.8600 0.0000 C 0 0 0 0 0 0 -3.3700 -1.3800 0.0000 C 0 0 0 0 0 0 -4.2600 -0.9300 0.0000 C 0 0 0 0 0 0 -4.3000 0.0700 0.0000 C 0 0 0 0 0 0 -3.4400 0.6000 0.0000 C 0 0 0 0 0 0 1.0200 -1.7400 0.0000 S 0 0 0 0 0 0 1.9200 0.2700 0.0000 C 0 0 0 0 0 0 2.6000 -0.3400 0.0000 C 0 0 0 0 0 0 3.5900 -0.0800 0.0000 C 0 0 0 0 0 0 3.8200 0.8400 0.0000 O 0 0 0 0 0 0 4.3000 -0.7900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 2 0 7 8 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 M END > (9590) ST094879 > (9590) C13H15NO3S2 > (9590) 297.399047851563 > (9590) > (9590) 120 > (9590) F > (9590) 10 > (9590) MyriaScreenII > (9590) http://myriascreen.com/ > (9590) N1(C(SC(/C1=O)=C\C1CC=CCC1)=S)CCC(=O)O > (9590) 3-[5-(cyclohex-3-enylmethylene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid > (9590) 4 > (9590) 4 > (9590) 5 > (9590) -3.80068945884705 > (9590) 2.06726932525635 > (9590) 3 > (9590) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.5100 -0.8700 0.0000 S 0 0 0 0 0 0 0.4900 -0.8700 0.0000 C 0 0 0 0 0 0 0.9900 0.0000 0.0000 C 0 0 0 0 0 0 0.5000 0.8700 0.0000 S 0 0 0 0 0 0 -0.5000 0.8700 0.0000 C 0 0 0 0 0 0 1.4900 0.8600 0.0000 O 0 0 0 0 0 0 1.4900 -0.8700 0.0000 C 0 0 0 0 0 0 -1.5000 -0.8600 0.0000 O 0 0 0 0 0 0 -1.5000 0.8700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 1 0 1 10 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 4 8 1 0 5 6 1 0 M END > (9591) ST094893 > (9591) C6H12O2S2 > (9591) 180.292083740234 > (9591) > (9591) 120 > (9591) G > (9591) 10 > (9591) MyriaScreenII > (9591) http://myriascreen.com/ > (9591) S1CC(SCC1(O)C)(O)C > (9591) 2,5-dimethyl-1,4-dithiane-2,5-diol > (9591) 2 > (9591) 4 > (9591) 2 > (9591) -2.96966600418091 > (9591) 1.47682082653046 > (9591) 2 > (9591) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 2.2200 -0.2200 0.0000 C 0 0 0 0 0 0 1.3300 0.2200 0.0000 N 0 0 0 0 0 0 0.4400 -0.2200 0.0000 C 0 0 0 0 0 0 -0.4500 0.2200 0.0000 C 0 0 0 0 0 0 -1.3300 -0.2200 0.0000 C 0 0 0 0 0 0 -2.2200 0.2200 0.0000 C 0 0 0 0 0 0 -3.1000 -0.2200 0.0000 C 0 0 0 0 0 0 -3.1000 -1.1100 0.0000 C 0 0 0 0 0 0 -2.2200 -1.5500 0.0000 C 0 0 0 0 0 0 -1.3300 -1.1100 0.0000 C 0 0 0 0 0 0 -0.4500 1.1100 0.0000 O 0 0 0 0 0 0 1.3300 1.1100 0.0000 C 0 0 0 0 0 0 3.1000 1.1100 0.0000 C 0 0 0 0 0 0 3.1000 0.2200 0.0000 S 0 0 0 0 0 0 2.2200 -1.1100 0.0000 N 0 0 0 0 0 0 1.3300 -1.5500 0.0000 H 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 15 2 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 1 0 4 11 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 13 14 1 0 15 16 1 0 M END > (9592) ST094895 > (9592) C11H14N2OS > (9592) 222.31103515625 > (9592) > (9592) 120 > (9592) H > (9592) 10 > (9592) MyriaScreenII > (9592) http://myriascreen.com/ > (9592) C1(N(CC(c2ccccc2)O)CCS1)=N > (9592) 2-(2-imino(1,3-thiazolidin-3-yl))-1-phenylethan-1-ol > (9592) 3 > (9592) 4 > (9592) 3 > (9592) -3.36120915412903 > (9592) 1.65895450115204 > (9592) 1 > (9592) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 O 0 0 0 0 0 0 -1.3000 2.5000 0.0000 O 0 0 0 0 0 0 1.3000 1.0100 0.0000 O 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 O 0 0 0 0 0 0 0.4300 -2.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 11 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 1 0 7 9 2 0 11 12 1 0 M END > (9593) ST094897 > (9593) C8H8O4 > (9593) 168.149124145508 > (9593) > (9593) 120 > (9593) A > (9593) 11 > (9593) MyriaScreenII > (9593) http://myriascreen.com/ > (9593) c1c(C(O)=O)c(cc(OC)c1)O > (9593) 2-hydroxy-4-methoxybenzoic acid > (9593) 4 > (9593) 4 > (9593) 4 > (9593) -2.97623109817505 > (9593) 2.01892518997192 > (9593) 4 > (9593) 2 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 1 0 0 0 0 0999 V2000 0.5400 0.7800 0.0000 C 0 0 0 0 0 0 1.5000 0.5300 0.0000 C 0 0 0 0 0 0 2.2000 1.2300 0.0000 C 0 0 0 0 0 0 1.9400 2.1900 0.0000 C 0 0 0 0 0 0 0.9800 2.4400 0.0000 C 0 0 0 0 0 0 0.2800 1.7400 0.0000 C 0 0 0 0 0 0 2.4400 3.0500 0.0000 O 0 0 0 0 0 0 3.4300 3.0500 0.0000 C 0 0 0 0 0 0 0.0500 -0.0900 0.0000 C 0 0 2 0 0 0 -0.3300 -0.6100 0.0000 H 0 0 0 0 0 0 -0.9200 0.1400 0.0000 S 0 0 0 0 0 0 -1.7000 -0.4800 0.0000 C 0 0 0 0 0 0 -1.7000 -1.4800 0.0000 C 0 0 0 0 0 0 -0.9200 -2.1000 0.0000 N 0 0 0 0 0 0 0.0500 -1.8800 0.0000 C 0 0 0 0 0 0 0.4800 -0.9800 0.0000 C 0 0 1 0 0 0 0.8200 -1.5300 0.0000 H 0 0 0 0 0 0 1.4400 -0.5100 0.0000 O 0 0 0 0 0 0 0.7500 -2.5800 0.0000 O 0 0 0 0 0 0 -2.5700 -1.9700 0.0000 C 0 0 0 0 0 0 -3.4300 -1.4700 0.0000 C 0 0 0 0 0 0 -3.4200 -0.4700 0.0000 C 0 0 0 0 0 0 -2.5600 0.0200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 9 1 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 9 10 1 6 9 11 1 0 9 16 1 0 11 12 1 0 12 13 1 0 12 23 2 0 13 14 1 0 13 20 2 0 14 15 1 0 16 15 1 0 15 19 2 0 16 17 1 6 16 18 1 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (9594) ST094902 > (9594) C16H15NO3S > (9594) 301.366027832031 > (9594) > (9594) 120 > (9594) B > (9594) 11 > (9594) MyriaScreenII > (9594) http://myriascreen.com/ > (9594) c1(ccc(cc1)OC)[C@@H]1Sc2ccccc2NC(=O)[C@@H]1O > (9594) (2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-2H,3H-benzo[b]1,4-thiazaperhydroepin-4-o ne > (9594) 4 > (9594) 4 > (9594) 0 > (9594) -4.06666421890259 > (9594) 2.9389066696167 > (9594) 3 > (9594) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -1.2300 -0.6300 0.0000 C 0 0 0 0 0 0 -1.2300 0.3600 0.0000 C 0 0 0 0 0 0 -0.3800 0.8600 0.0000 C 0 0 0 0 0 0 0.4700 0.3600 0.0000 C 0 0 0 0 0 0 1.2300 0.8000 0.0000 C 0 0 0 0 0 0 1.2300 2.1000 0.0000 C 0 0 0 0 0 0 2.0600 0.3200 0.0000 C 0 0 0 0 0 0 0.4700 -0.6300 0.0000 C 0 0 0 0 0 0 -0.3800 -1.1300 0.0000 C 0 0 0 0 0 0 -0.3800 -2.1000 0.0000 O 0 0 0 0 0 0 -2.0600 -1.1100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 9 1 0 1 11 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 9 10 1 0 M END > (9595) ST094906 > (9595) C10H16O > (9595) 152.236434936523 > (9595) > (9595) 120 > (9595) C > (9595) 11 > (9595) MyriaScreenII > (9595) http://myriascreen.com/ > (9595) C1(=CCC(C(=C)C)CC1O)C > (9595) 2-methyl-5-(1-methylvinyl)cyclohex-2-en-1-ol > (9595) 1 > (9595) 4 > (9595) 2 > (9595) -3.65089154243469 > (9595) 3.24544239044189 > (9595) 1 > (9595) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 -0.4400 0.5000 0.0000 C 0 0 0 0 0 0 -0.4400 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0100 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.5100 0.0000 C 0 0 0 0 0 0 0.4300 1.0100 0.0000 C 0 0 0 0 0 0 2.1600 1.0100 0.0000 O 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 S 0 0 0 0 0 0 -2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 8 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 8 9 1 0 M END > (9596) ST094911 > (9596) C8H10OS > (9596) 154.232803344727 > (9596) > (9596) 120 > (9596) D > (9596) 11 > (9596) MyriaScreenII > (9596) http://myriascreen.com/ > (9596) c1(cc(O)ccc1SC)C > (9596) 3-methyl-4-methylthiophenol > (9596) 1 > (9596) 4 > (9596) 2 > (9596) -3.42096662521362 > (9596) 2.95822310447693 > (9596) 1 > (9596) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 1.7300 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 N 0 0 0 0 0 0 1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 7 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 M END > (9597) ST094915 > (9597) C10H15N3 > (9597) 177.249313354492 > (9597) > (9597) 120 > (9597) E > (9597) 11 > (9597) MyriaScreenII > (9597) http://myriascreen.com/ > (9597) N1(CCNCC1)c1ncc(cc1)C > (9597) (5-methyl-2-pyridyl)piperazine > (9597) 3 > (9597) 4 > (9597) 0 > (9597) -3.27950263023376 > (9597) 1.57681977748871 > (9597) 0 > (9597) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.4500 0.4800 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 -1.0200 0.0000 C 0 0 0 0 0 0 -1.2900 -1.5000 0.0000 N 0 0 0 0 0 0 -2.1600 -1.0200 0.0000 C 0 0 0 0 0 0 -2.1600 0.0000 0.0000 C 0 0 0 0 0 0 -1.2900 0.4800 0.0000 C 0 0 0 0 0 0 0.4500 -1.5000 0.0000 N 0 0 0 0 0 0 1.2900 -0.9900 0.0000 C 0 0 0 0 0 0 2.1600 -1.5000 0.0000 C 0 0 0 0 0 0 2.1600 -2.5200 0.0000 N 0 0 0 0 0 0 1.3200 -3.0000 0.0000 C 0 0 0 0 0 0 0.4500 -2.4900 0.0000 C 0 0 0 0 0 0 1.3200 0.0000 0.0000 O 0 0 0 0 0 0 0.4500 1.5000 0.0000 N 0 0 0 0 0 0 1.3200 1.9800 0.0000 C 0 0 0 0 0 0 1.3300 2.9700 0.0000 C 0 0 0 0 0 0 -0.4200 1.9800 0.0000 C 0 0 0 0 0 0 -0.4200 3.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 15 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 15 16 1 0 15 18 1 0 16 17 1 0 18 19 1 0 M END > (9598) ST094916 > (9598) C14H22N4O > (9598) 262.355041503906 > (9598) > (9598) 120 > (9598) F > (9598) 11 > (9598) MyriaScreenII > (9598) http://myriascreen.com/ > (9598) C(c1c(nccc1)N1CCNCC1)(=O)N(CC)CC > (9598) N,N-diethyl(2-piperazinyl(3-pyridyl))carboxamide > (9598) 5 > (9598) 4 > (9598) 3 > (9598) -3.70473003387451 > (9598) 1.52649974822998 > (9598) 1 > (9598) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2600 0.0000 N 0 0 0 0 0 0 1.7300 -0.2400 0.0000 C 0 0 0 0 0 0 2.5900 0.2600 0.0000 C 0 0 0 0 0 0 2.6000 1.2600 0.0000 N 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 0.8600 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 F 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 14 1 0 3 4 2 0 4 5 1 0 4 13 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (9599) ST094918 > (9599) C10H12F2N2 > (9599) 198.215560913086 > (9599) > (9599) 120 > (9599) G > (9599) 11 > (9599) MyriaScreenII > (9599) http://myriascreen.com/ > (9599) c1c(cc(c(c1)N1CCNCC1)F)F > (9599) (2,4-difluorophenyl)piperazine > (9599) 2 > (9599) 4 > (9599) 0 > (9599) -3.25152683258057 > (9599) 1.64144957065582 > (9599) 0 > (9599) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 1 0 0 0 0 0999 V2000 1.7600 0.0000 0.0000 C 0 0 0 0 0 0 2.7600 0.0000 0.0000 C 0 0 0 0 0 0 3.2500 0.8600 0.0000 N 0 0 0 0 0 0 2.7600 1.7300 0.0000 C 0 0 2 0 0 0 2.4300 2.2900 0.0000 H 0 0 0 0 0 0 1.7600 1.7300 0.0000 C 0 0 0 0 0 0 1.2500 0.8600 0.0000 N 0 0 0 0 0 0 0.2500 0.8600 0.0000 C 0 0 0 0 0 0 -0.2500 1.7300 0.0000 O 0 0 0 0 0 0 -0.2500 0.0000 0.0000 O 0 0 0 0 0 0 -1.2500 0.0000 0.0000 C 0 0 0 0 0 0 -1.7500 -0.8600 0.0000 C 0 0 0 0 0 0 -2.7600 -0.8600 0.0000 C 0 0 0 0 0 0 -3.2600 -1.7300 0.0000 C 0 0 0 0 0 0 -2.7600 -2.5900 0.0000 C 0 0 0 0 0 0 -1.7500 -2.5900 0.0000 C 0 0 0 0 0 0 -1.2600 -1.7300 0.0000 C 0 0 0 0 0 0 3.2600 2.5900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 3 1 0 4 3 1 0 4 5 1 1 4 6 1 0 4 18 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (9600) ST094921 > (9600) C13H18N2O2 > (9600) 234.298202514648 > (9600) > (9600) 120 > (9600) H > (9600) 11 > (9600) MyriaScreenII > (9600) http://myriascreen.com/ > (9600) C1N(C(=O)OCc2ccccc2)C[C@@H](NC1)C > (9600) phenylmethyl (3S)-3-methylpiperazinecarboxylate > (9600) 4 > (9600) 4 > (9600) 2 > (9600) -3.74836611747742 > (9600) 2.44928598403931 > (9600) 2 > (9600) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.9900 -0.2300 0.0000 N 0 0 0 0 0 0 -0.0900 0.2700 0.0000 C 0 0 0 0 0 0 0.8100 -0.2300 0.0000 N 0 0 0 0 0 0 0.8100 -1.2700 0.0000 C 0 0 0 0 0 0 -0.0900 -1.7400 0.0000 S 0 0 0 0 0 0 -0.9900 -1.2700 0.0000 C 0 0 0 0 0 0 1.4900 -1.6300 0.0000 S 0 0 0 0 0 0 1.6300 0.2300 0.0000 C 0 0 0 0 0 0 1.6300 1.2700 0.0000 C 0 0 0 0 0 0 2.5300 1.7400 0.0000 C 0 0 0 0 0 0 3.4300 1.2700 0.0000 C 0 0 0 0 0 0 3.4300 0.2300 0.0000 C 0 0 0 0 0 0 2.5300 -0.2700 0.0000 C 0 0 0 0 0 0 -1.6300 0.1600 0.0000 C 0 0 0 0 0 0 -1.6300 1.2000 0.0000 C 0 0 0 0 0 0 -2.5300 1.7100 0.0000 C 0 0 0 0 0 0 -3.4300 1.2000 0.0000 C 0 0 0 0 0 0 -3.4300 0.1600 0.0000 C 0 0 0 0 0 0 -2.5300 -0.3400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 14 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 7 2 0 5 6 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (9601) S545694 > (9601) C15H26N2S2 > (9601) 298.516906738281 > (9601) > (9601) 121 > (9601) A > (9601) 2 > (9601) MyriaScreenII > (9601) http://myriascreen.com/ > (9601) S1CN(CN(C1=S)C1CCCCC1)C1CCCCC1 > (9601) 3,5-dicyclohexyl-1,3,5-thiadiazaperhydroine-2-thione > (9601) 2 > (9601) 4 > (9601) 2 > (9601) -5.02896928787231 > (9601) 5.2655348777771 > (9601) 0 > (9601) 0 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.2900 0.0000 N 0 0 0 0 0 0 0.3400 0.6900 0.0000 C 0 0 0 0 0 0 1.0700 0.2900 0.0000 N 0 0 0 0 0 0 1.0700 -0.6000 0.0000 C 0 0 0 0 0 0 0.3400 -1.0200 0.0000 S 0 0 0 0 0 0 -0.4300 -0.6000 0.0000 C 0 0 0 0 0 0 1.6200 -0.9300 0.0000 S 0 0 0 0 0 0 1.8900 0.7800 0.0000 C 0 0 0 0 0 0 3.1800 0.7800 0.0000 C 0 0 0 0 0 0 -1.8900 1.0200 0.0000 C 0 0 0 0 0 0 -3.1800 1.0200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 7 2 0 5 6 1 0 8 9 1 0 10 11 1 0 M END > (9602) S546097 > (9602) C7H14N2S2 > (9602) 190.333633422852 > (9602) > (9602) 121 > (9602) B > (9602) 2 > (9602) MyriaScreenII > (9602) http://myriascreen.com/ > (9602) S1CN(CN(C1=S)CC)CC > (9602) 3,5-diethyl-1,3,5-thiadiazaperhydroine-2-thione > (9602) 2 > (9602) 4 > (9602) 2 > (9602) -3.37571334838867 > (9602) 1.70813798904419 > (9602) 0 > (9602) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.8200 0.3400 0.0000 C 0 0 0 0 0 0 0.8200 -0.6300 0.0000 C 0 0 0 0 0 0 1.7500 -0.9300 0.0000 N 0 0 0 0 0 0 2.3200 -0.1500 0.0000 C 0 0 0 0 0 0 1.7500 0.6500 0.0000 N 0 0 0 0 0 0 3.2800 -0.1500 0.0000 S 0 0 0 0 0 0 3.7700 0.7000 0.0000 C 0 0 0 0 0 0 2.0000 -1.8900 0.0000 C 0 0 0 0 0 0 -0.0300 -1.1200 0.0000 C 0 0 0 0 0 0 -0.8700 -0.6300 0.0000 C 0 0 0 0 0 0 -0.8700 0.3400 0.0000 C 0 0 0 0 0 0 -0.0300 0.8300 0.0000 C 0 0 0 0 0 0 -2.0800 1.0400 0.0000 S 0 0 0 0 0 0 -2.9300 1.5300 0.0000 N 0 0 0 0 0 0 -3.7700 1.0400 0.0000 C 0 0 0 0 0 0 -1.5900 1.8900 0.0000 O 0 0 0 0 0 0 -2.5700 0.2000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 12 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 8 1 0 4 5 2 0 4 6 1 0 6 7 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 16 2 0 13 17 2 0 14 15 1 0 M END > (9603) S546399 > (9603) C10H13N3O2S2 > (9603) 271.364227294922 > (9603) > (9603) 121 > (9603) C > (9603) 2 > (9603) MyriaScreenII > (9603) http://myriascreen.com/ > (9603) c12c(n(C)c(n2)SC)ccc(c1)S(NC)(=O)=O > (9603) methyl[(1-methyl-2-methylthiobenzimidazol-5-yl)sulfonyl]amine > (9603) 5 > (9603) 4 > (9603) 2 > (9603) -3.68352866172791 > (9603) 1.78050303459167 > (9603) 2 > (9603) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -4.9200 -0.9200 0.0000 O 0 0 0 0 0 0 -4.4100 -0.0300 0.0000 C 0 0 0 0 0 0 -3.3700 -0.0300 0.0000 C 0 0 0 0 0 0 -2.8600 -0.9200 0.0000 N 0 0 0 0 0 0 -3.3700 -1.8200 0.0000 C 0 0 0 0 0 0 -4.4100 -1.8200 0.0000 C 0 0 0 0 0 0 -1.9900 -0.9200 0.0000 C 0 0 0 0 0 0 -1.2800 -0.5100 0.0000 C 0 0 0 0 0 0 -0.3900 -1.0200 0.0000 C 0 0 0 0 0 0 0.4900 -0.5100 0.0000 C 0 0 0 0 0 0 0.4900 0.5200 0.0000 C 0 0 0 0 0 0 -0.3900 1.0400 0.0000 C 0 0 0 0 0 0 -1.2800 0.5200 0.0000 C 0 0 0 0 0 0 -0.3900 1.6700 0.0000 O 0 0 0 0 0 0 1.1600 0.9100 0.0000 C 0 0 0 0 0 0 2.8600 0.9100 0.0000 N 0 0 0 0 0 0 3.3700 1.8100 0.0000 C 0 0 0 0 0 0 4.4100 1.8100 0.0000 C 0 0 0 0 0 0 4.9200 0.9100 0.0000 O 0 0 0 0 0 0 4.4100 0.0200 0.0000 C 0 0 0 0 0 0 3.3700 0.0200 0.0000 C 0 0 0 0 0 0 -0.3900 -1.6800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 22 1 0 10 11 2 0 11 12 1 0 11 15 1 0 12 13 2 0 12 14 1 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (9604) S548936 > (9604) C16H24N2O4 > (9604) 308.377655029297 > (9604) > (9604) 121 > (9604) D > (9604) 2 > (9604) MyriaScreenII > (9604) http://myriascreen.com/ > (9604) O1CCN(CC1)Cc1c(cc(c(c1)O)CN1CCOCC1)O > (9604) 2,5-bis(morpholin-4-ylmethyl)benzene-1,4-diol > (9604) 6 > (9604) 4 > (9604) 4 > (9604) -3.31899905204773 > (9604) 0.279516309499741 > (9604) 4 > (9604) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -1.3600 -0.4600 0.0000 C 0 0 0 0 0 0 0.6300 0.6800 0.0000 C 0 0 0 0 0 0 1.4500 0.2000 0.0000 C 0 0 0 0 0 0 2.2800 0.6700 0.0000 C 0 0 0 0 0 0 2.2800 1.6200 0.0000 C 0 0 0 0 0 0 1.4600 2.1000 0.0000 C 0 0 0 0 0 0 0.6300 1.6300 0.0000 C 0 0 0 0 0 0 3.1100 2.1000 0.0000 O 0 0 0 0 0 0 3.9300 1.6200 0.0000 C 0 0 0 0 0 0 -2.1800 -0.9400 0.0000 C 0 0 0 0 0 0 -1.7000 -1.7600 0.0000 O 0 0 0 0 0 0 -2.5200 -2.2400 0.0000 C 0 0 0 0 0 0 -2.0500 -3.0600 0.0000 C 0 0 0 0 0 0 -3.1000 -0.7000 0.0000 O 0 0 0 0 0 0 -1.8300 0.3700 0.0000 C 0 0 0 0 0 0 -1.0100 0.8500 0.0000 O 0 0 0 0 0 0 -1.4900 1.6700 0.0000 C 0 0 0 0 0 0 -0.6700 2.1500 0.0000 C 0 0 0 0 0 0 -2.7500 0.6200 0.0000 O 0 0 0 0 0 0 -1.0700 -0.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 15 1 0 1 20 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 1 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 1 0 M END > (9605) S551120 > (9605) C14H18O6 > (9605) 282.293334960938 > (9605) > (9605) 121 > (9605) E > (9605) 2 > (9605) MyriaScreenII > (9605) http://myriascreen.com/ > (9605) C(c1ccc(cc1)OC)(C(OCC)=O)(C(OCC)=O)O > (9605) diethyl 2-hydroxy-2-(4-methoxyphenyl)propane-1,3-dioate > (9605) 6 > (9605) 4 > (9605) 7 > (9605) -3.73983836174011 > (9605) 2.07549929618835 > (9605) 6 > (9605) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.4100 -0.1100 0.0000 C 0 0 0 0 0 0 0.5900 -0.1100 0.0000 C 0 0 0 0 0 0 1.0800 0.7500 0.0000 C 0 0 0 0 0 0 2.0800 0.7500 0.0000 C 0 0 0 0 0 0 2.6600 -0.0600 0.0000 C 0 0 0 0 0 0 3.6100 0.2500 0.0000 C 0 0 0 0 0 0 3.6100 1.2500 0.0000 C 0 0 0 0 0 0 2.6600 1.5500 0.0000 S 0 0 0 0 0 0 0.5900 1.6200 0.0000 O 0 0 0 0 0 0 0.9000 -1.0500 0.0000 N 0 0 0 0 0 0 0.0900 -1.6300 0.0000 O 0 0 0 0 0 0 -0.7100 -1.0500 0.0000 N 0 0 0 0 0 0 1.8700 -1.3100 0.0000 O 0 0 0 0 0 0 -0.9100 0.7700 0.0000 C 0 0 0 0 0 0 -2.0000 0.7700 0.0000 C 0 0 0 0 0 0 -2.8000 1.3500 0.0000 C 0 0 0 0 0 0 -3.6100 0.7700 0.0000 C 0 0 0 0 0 0 -3.3000 -0.1800 0.0000 C 0 0 0 0 0 0 -2.3100 -0.1800 0.0000 S 0 0 0 0 0 0 -0.4100 1.6300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 14 1 0 2 3 1 0 2 10 2 0 3 4 1 0 3 9 2 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 7 8 1 0 10 11 1 0 10 13 1 0 11 12 1 0 14 15 1 0 14 20 2 0 15 16 2 0 15 19 1 0 16 17 1 0 17 18 2 0 18 19 1 0 M CHG 2 10 1 13 -1 M END > (9606) S551740 > (9606) C12H6N2O4S2 > (9606) 306.322723388672 > (9606) > (9606) 121 > (9606) F > (9606) 2 > (9606) MyriaScreenII > (9606) http://myriascreen.com/ > (9606) c1(c(C(c2cccs2)=O)[n+]([O-])on1)C(c1cccs1)=O > (9606) 5-hydroxy-4-(2-thienylcarbonyl)(1,2,5-oxadiazol-3-yl) 2-thienyl ketone > (9606) 6 > (9606) 4 > (9606) 4 > (9606) -3.66163372993469 > (9606) 1.59264874458313 > (9606) 4 > (9606) 0 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 -0.9800 -0.6000 0.0000 N 0 0 0 0 0 0 -0.0600 -0.0600 0.0000 C 0 0 0 0 0 0 0.8700 -0.6000 0.0000 N 0 0 0 0 0 0 0.8700 -1.6700 0.0000 C 0 0 0 0 0 0 -0.0600 -2.2000 0.0000 S 0 0 0 0 0 0 -0.9800 -1.6700 0.0000 C 0 0 0 0 0 0 1.6000 -2.0900 0.0000 S 0 0 0 0 0 0 1.7800 -0.0700 0.0000 C 0 0 0 0 0 0 1.7900 1.0000 0.0000 C 0 0 0 0 0 0 2.7100 1.5300 0.0000 C 0 0 0 0 0 0 3.6400 1.0000 0.0000 C 0 0 0 0 0 0 3.6400 -0.0700 0.0000 C 0 0 0 0 0 0 2.7100 -0.6000 0.0000 C 0 0 0 0 0 0 4.4000 0.3600 0.0000 C 0 0 0 0 0 0 4.2700 -0.7100 0.0000 C 0 0 0 0 0 0 2.7100 2.2000 0.0000 C 0 0 0 0 0 0 -1.6800 -0.2000 0.0000 C 0 0 0 0 0 0 -1.6800 0.8700 0.0000 C 0 0 0 0 0 0 -2.6000 1.4100 0.0000 C 0 0 0 0 0 0 -3.5300 0.8700 0.0000 C 0 0 0 0 0 0 -3.5300 -0.2000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.7300 0.0000 C 0 0 0 0 0 0 -4.4000 0.3000 0.0000 C 0 0 0 0 0 0 -4.2200 -0.8900 0.0000 C 0 0 0 0 0 0 -2.6000 2.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 17 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 7 2 0 5 6 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 10 16 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 19 25 1 0 20 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 M END > (9607) S553379 > (9607) C21H38N2S2 > (9607) 382.678192138672 > (9607) > (9607) 121 > (9607) G > (9607) 2 > (9607) MyriaScreenII > (9607) http://myriascreen.com/ > (9607) S1CN(CN(C1=S)C1CC(CC(C1)(C)C)C)C1CC(CC(C1)(C)C)C > (9607) 3,5-bis(3,3,5-trimethylcyclohexyl)-1,3,5-thiadiazaperhydroine-2-thione > (9607) 2 > (9607) 3 > (9607) 2 > (9607) -6.41505765914917 > (9607) 8.24808025360107 > (9607) 0 > (9607) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 -1.2400 1.2000 0.0000 C 0 0 0 0 0 0 -1.2400 0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -0.2400 0.0000 N 0 0 0 0 0 0 0.4200 0.2400 0.0000 C 0 0 0 0 0 0 0.4200 1.2000 0.0000 N 0 0 0 0 0 0 1.2400 -0.2400 0.0000 C 0 0 0 0 0 0 1.2400 -1.2000 0.0000 C 0 0 0 0 0 0 2.0700 -1.6800 0.0000 N 0 0 0 0 0 0 2.9100 -1.2000 0.0000 C 0 0 0 0 0 0 2.9100 -0.2400 0.0000 C 0 0 0 0 0 0 2.0700 0.2400 0.0000 C 0 0 0 0 0 0 -2.0700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.9100 0.2400 0.0000 C 0 0 0 0 0 0 -2.9100 1.2000 0.0000 C 0 0 0 0 0 0 -2.0700 1.6800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (9608) S553689 > (9608) C12H9N3 > (9608) 195.223678588867 > (9608) > (9608) 121 > (9608) H > (9608) 2 > (9608) MyriaScreenII > (9608) http://myriascreen.com/ > (9608) c12c([nH]c(n2)c2cnccc2)cccc1 > (9608) 2-(3-pyridyl)benzimidazole > (9608) 3 > (9608) 4 > (9608) 0 > (9608) -3.60600209236145 > (9608) 2.39077663421631 > (9608) 0 > (9608) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.0800 -0.8500 0.0000 C 0 0 0 0 0 0 0.9500 -1.4700 0.0000 C 0 0 0 0 0 0 0.6100 -2.5000 0.0000 S 0 0 0 0 0 0 -0.4600 -2.5000 0.0000 C 0 0 0 0 0 0 -0.7900 -1.4700 0.0000 C 0 0 0 0 0 0 1.2400 -2.6300 0.0000 O 0 0 0 0 0 0 0.5500 -3.1400 0.0000 O 0 0 0 0 0 0 0.0800 0.2200 0.0000 O 0 0 0 0 0 0 -0.8500 0.7500 0.0000 C 0 0 0 0 0 0 -0.3100 1.6800 0.0000 C 0 0 0 0 0 0 -1.2400 2.2100 0.0000 C 0 0 0 0 0 0 -0.7000 3.1400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 2 3 1 0 3 4 1 0 3 6 2 0 3 7 2 0 4 5 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (9609) S556718 > (9609) C8H16O3S > (9609) 192.279235839844 > (9609) > (9609) 121 > (9609) A > (9609) 3 > (9609) MyriaScreenII > (9609) http://myriascreen.com/ > (9609) C1C(CCS1(=O)=O)OCCCC > (9609) 3-butoxythiolane-1,1-dione > (9609) 3 > (9609) 4 > (9609) 4 > (9609) -2.84392809867859 > (9609) 2.1976069547236E-03 > (9609) 3 > (9609) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.3900 0.2300 0.0000 C 0 0 0 0 0 0 -0.3900 1.2300 0.0000 N 0 0 0 0 0 0 0.4800 1.7300 0.0000 C 0 0 0 0 0 0 1.3500 1.2300 0.0000 N 0 0 0 0 0 0 1.3500 0.2300 0.0000 C 0 0 0 0 0 0 0.4800 -0.2700 0.0000 N 0 0 0 0 0 0 2.2100 -0.2800 0.0000 N 0 0 0 0 0 0 0.4700 2.7300 0.0000 N 0 0 0 0 0 0 -1.2500 -0.2700 0.0000 C 0 0 0 0 0 0 -1.5100 -1.2400 0.0000 C 0 0 0 0 0 0 -0.5500 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8100 -2.4600 0.0000 C 0 0 0 0 0 0 0.1600 -2.7300 0.0000 N 0 0 0 0 0 0 -2.2100 -0.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 9 10 1 0 9 14 2 0 10 11 1 0 11 12 1 0 12 13 3 0 M END > (9610) S557064 > (9610) C7H8N6O > (9610) 192.180358886719 > (9610) > (9610) 121 > (9610) B > (9610) 3 > (9610) MyriaScreenII > (9610) http://myriascreen.com/ > (9610) c1(nc(nc(n1)N)N)C(CCC#N)=O > (9610) 4-(4,6-diamino(1,3,5-triazin-2-yl))-4-oxobutanenitrile > (9610) 7 > (9610) 4 > (9610) 2 > (9610) -1.94712662696838 > (9610) -2.26783275604248 > (9610) 1 > (9610) 4 $$$$ 12131116032D http://www.chemnavigator.com 36 39 0 0 0 0 0 0 0 0999 V2000 1.0300 1.9600 0.0000 C 0 0 0 0 0 0 1.0300 3.8400 0.0000 C 0 0 0 0 0 0 1.0300 4.4800 0.0000 C 0 0 0 0 0 0 1.9300 5.0000 0.0000 C 0 0 0 0 0 0 1.9300 6.0400 0.0000 C 0 0 0 0 0 0 1.0300 6.5700 0.0000 C 0 0 0 0 0 0 0.1200 6.0400 0.0000 C 0 0 0 0 0 0 0.1200 5.0000 0.0000 C 0 0 0 0 0 0 1.0300 7.2100 0.0000 O 0 0 0 0 0 0 0.1100 7.7300 0.0000 C 0 0 0 0 0 0 1.8000 3.8400 0.0000 C 0 0 0 0 0 0 2.3300 2.9400 0.0000 C 0 0 0 0 0 0 3.3700 2.9400 0.0000 C 0 0 0 0 0 0 3.8800 3.8500 0.0000 C 0 0 0 0 0 0 3.3700 4.7400 0.0000 C 0 0 0 0 0 0 2.3300 4.7400 0.0000 C 0 0 0 0 0 0 4.6600 3.8500 0.0000 O 0 0 0 0 0 0 5.1800 4.7600 0.0000 C 0 0 0 0 0 0 0.0800 3.8400 0.0000 O 0 0 0 0 0 0 0.2500 1.9600 0.0000 C 0 0 0 0 0 0 -0.2700 1.0600 0.0000 C 0 0 0 0 0 0 -1.3200 1.0600 0.0000 C 0 0 0 0 0 0 -1.8300 1.9500 0.0000 C 0 0 0 0 0 0 -1.3200 2.8600 0.0000 C 0 0 0 0 0 0 -0.2700 2.8600 0.0000 C 0 0 0 0 0 0 -2.7700 1.9500 0.0000 O 0 0 0 0 0 0 -3.3000 1.0400 0.0000 C 0 0 0 0 0 0 1.0300 1.2900 0.0000 C 0 0 0 0 0 0 1.9300 0.7600 0.0000 C 0 0 0 0 0 0 1.9300 -0.2800 0.0000 C 0 0 0 0 0 0 1.0300 -0.8000 0.0000 C 0 0 0 0 0 0 0.1200 -0.2800 0.0000 C 0 0 0 0 0 0 0.1200 0.7600 0.0000 C 0 0 0 0 0 0 1.0300 -1.5600 0.0000 O 0 0 0 0 0 0 0.1100 -2.0900 0.0000 C 0 0 0 0 0 0 1.9700 1.9600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 28 1 0 1 36 1 0 2 3 1 0 2 11 1 0 2 19 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 2 0 26 27 1 0 28 29 1 0 28 33 2 0 29 30 2 0 30 31 1 0 31 32 2 0 31 34 1 0 32 33 1 0 34 35 1 0 M END > (9611) S55833 > (9611) C30H30O6 > (9611) 486.564605712891 > (9611) > (9611) 121 > (9611) C > (9611) 3 > (9611) MyriaScreenII > (9611) http://myriascreen.com/ > (9611) C(C(c1ccc(cc1)OC)(c1ccc(cc1)OC)O)(c1ccc(cc1)OC)(c1ccc(cc1)OC)O > (9611) 1,1,2,2-tetrakis(4-methoxyphenyl)ethane-1,2-diol > (9611) 6 > (9611) 3 > (9611) 3 > (9611) -6.14483690261841 > (9611) 6.59029769897461 > (9611) 6 > (9611) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 S 0 0 0 0 0 0 0.4400 -0.5000 0.0000 C 0 0 0 0 0 0 0.4400 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 N 0 0 0 0 0 0 1.3000 1.0000 0.0000 O 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 O 0 0 0 0 0 0 2.1700 0.5000 0.0000 O 0 0 0 0 0 0 -2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 1 0 9 11 2 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (9612) S560278 > (9612) C10H9NO3S > (9612) 223.252395629883 > (9612) > (9612) 121 > (9612) D > (9612) 3 > (9612) MyriaScreenII > (9612) http://myriascreen.com/ > (9612) c12c(SC(C(N1)=O)CC(O)=O)cccc2 > (9612) 2-(3-oxo-2H,4H-benzo[e]1,4-thiazin-2-yl)acetic acid > (9612) 4 > (9612) 4 > (9612) 3 > (9612) -3.04896450042725 > (9612) 1.22282481193542 > (9612) 3 > (9612) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 28 0 0 1 0 0 0 0 0999 V2000 -1.7700 -0.0600 0.0000 N 0 0 0 0 0 0 -1.7700 -1.0600 0.0000 C 0 0 2 0 0 0 -0.8700 -0.5500 0.0000 C 0 0 0 0 0 0 -0.8700 0.4900 0.0000 C 0 0 0 0 0 0 -1.7700 1.0000 0.0000 C 0 0 1 0 0 0 -2.6600 0.4900 0.0000 C 0 0 0 0 0 0 -2.6600 -0.5400 0.0000 C 0 0 0 0 0 0 -1.7700 1.6300 0.0000 C 0 0 0 0 0 0 0.0300 1.0000 0.0000 C 0 0 0 0 0 0 0.9100 0.4900 0.0000 C 0 0 0 0 0 0 0.9100 -0.5400 0.0000 C 0 0 0 0 0 0 0.0300 -1.0600 0.0000 C 0 0 0 0 0 0 0.0300 -1.6900 0.0000 C 0 0 0 0 0 0 1.8100 -1.0500 0.0000 C 0 0 2 0 0 0 1.8100 -0.1000 0.0000 N 0 0 0 0 0 0 1.8100 1.0000 0.0000 C 0 0 1 0 0 0 2.6900 0.4900 0.0000 C 0 0 0 0 0 0 2.6900 -0.5400 0.0000 C 0 0 0 0 0 0 1.8100 1.6900 0.0000 C 0 0 0 0 0 0 3.6100 -0.1000 0.0000 C 0 0 0 0 0 0 1.8100 -1.6200 0.0000 C 0 0 0 0 0 0 0.0300 1.6300 0.0000 C 0 0 0 0 0 0 -1.7700 -1.6900 0.0000 C 0 0 0 0 0 0 -3.6100 -0.0600 0.0000 C 0 0 0 0 0 0 2 1 1 0 5 1 1 0 1 24 1 0 2 3 1 0 2 7 1 0 2 23 1 1 3 4 1 0 3 12 2 0 5 4 1 0 4 9 2 0 5 6 1 0 5 8 1 1 6 7 1 0 9 10 1 0 9 22 1 0 10 11 2 0 16 10 1 0 11 12 1 0 14 11 1 0 12 13 1 0 14 15 1 0 14 18 1 0 14 21 1 1 16 15 1 0 15 20 1 0 16 17 1 0 16 19 1 1 17 18 2 0 M END > (9613) S56295 > (9613) C22H30N2 > (9613) 322.493682861328 > (9613) > (9613) 121 > (9613) E > (9613) 3 > (9613) MyriaScreenII > (9613) http://myriascreen.com/ > (9613) N1([C@@]2(c3c(c4c(c(c3[C@]1(CC2)C)C)[C@]1(N([C@@]4(C=C1)C)C)C)C)C)C > (9613) (1S,8S,5R,12R)-1,3,5,8,10,12,15,16-octamethyl-15,16-diazapentacyclo[10.2.1.1<5 ,8>.0<2,11>.0<4,9>]hexadeca-2,4(9),6,10-tetraene > (9613) 2 > (9613) 3 > (9613) 0 > (9613) -5.74907827377319 > (9613) 6.94647312164307 > (9613) 0 > (9613) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 26 0 0 0 0 0 0 0 0999 V2000 -1.0600 -1.7500 0.0000 O 0 0 0 0 0 0 -1.7100 -1.3500 0.0000 C 0 0 0 0 0 0 -0.8400 -0.8400 0.0000 C 0 0 0 0 0 0 -0.8400 0.1000 0.0000 C 0 0 0 0 0 0 -0.0300 0.5700 0.0000 C 0 0 0 0 0 0 0.7900 0.0900 0.0000 C 0 0 0 0 0 0 0.7900 -0.8400 0.0000 C 0 0 0 0 0 0 -0.0300 -1.3100 0.0000 C 0 0 0 0 0 0 -0.0300 -1.8900 0.0000 C 0 0 0 0 0 0 1.8500 -0.2200 0.0000 C 0 0 0 0 0 0 2.9100 -0.4200 0.0000 C 0 0 0 0 0 0 2.9100 0.4000 0.0000 C 0 0 0 0 0 0 1.7900 0.6700 0.0000 C 0 0 0 0 0 0 1.0800 1.1200 0.0000 O 0 0 0 0 0 0 2.2600 1.1400 0.0000 C 0 0 0 0 0 0 1.8500 -0.8000 0.0000 C 0 0 0 0 0 0 -0.7900 1.8900 0.0000 C 0 0 0 0 0 0 -1.8000 -0.4600 0.0000 C 0 0 0 0 0 0 -2.9100 -0.4600 0.0000 C 0 0 0 0 0 0 -2.9100 -1.3500 0.0000 C 0 0 0 0 0 0 -2.2900 0.3800 0.0000 C 0 0 0 0 0 0 -2.1700 -1.8100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 1 0 2 3 1 0 2 20 1 0 2 22 1 0 3 4 1 0 3 8 2 0 4 5 2 0 4 18 1 0 5 6 1 0 5 17 1 0 6 7 2 0 6 13 1 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 10 14 1 0 10 16 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 1 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (9614) S56619 > (9614) C20H22O2 > (9614) 294.393493652344 > (9614) > (9614) 121 > (9614) F > (9614) 3 > (9614) MyriaScreenII > (9614) http://myriascreen.com/ > (9614) O1C2(c3c(c4c(c(c3C1(C=C2)C)C)C1(C=CC4(O1)C)C)C)C > (9614) 1,3,5,8,10,12-hexamethyl-15,16-dioxapentacyclo[10.2.1.1<5,8>.0<2,11>.0<4,9>]he xadeca-2,4(9),6,10,13-pentaene > (9614) 2 > (9614) 4 > (9614) 0 > (9614) -4.97697734832764 > (9614) 5.12445688247681 > (9614) 2 > (9614) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.1300 -0.5900 0.0000 C 0 0 0 0 0 0 0.6800 -1.1700 0.0000 C 0 0 0 0 0 0 0.3700 -2.1300 0.0000 S 0 0 0 0 0 0 -0.6400 -2.1300 0.0000 C 0 0 0 0 0 0 -0.9400 -1.1700 0.0000 C 0 0 0 0 0 0 1.3600 -2.1300 0.0000 O 0 0 0 0 0 0 0.3700 -3.1300 0.0000 O 0 0 0 0 0 0 -0.1300 0.4100 0.0000 O 0 0 0 0 0 0 -1.0000 0.9100 0.0000 C 0 0 0 0 0 0 -0.5000 1.7700 0.0000 C 0 0 0 0 0 0 -1.3600 2.2700 0.0000 C 0 0 0 0 0 0 -0.8600 3.1300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 2 3 1 0 3 4 1 0 3 6 2 0 3 7 2 0 4 5 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 M END > (9615) S567019 > (9615) C8H14O3S > (9615) 190.263366699219 > (9615) > (9615) 121 > (9615) G > (9615) 3 > (9615) MyriaScreenII > (9615) http://myriascreen.com/ > (9615) C1C(CCS1(=O)=O)OC\C=C\C > (9615) 3-((2E)but-2-enyloxy)thiolane-1,1-dione > (9615) 3 > (9615) 4 > (9615) 3 > (9615) -2.77460813522339 > (9615) -0.190220534801483 > (9615) 3 > (9615) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -1.3900 -1.5000 0.0000 C 0 0 0 0 0 0 -1.3900 -0.4800 0.0000 O 0 0 0 0 0 0 -0.2200 0.2000 0.0000 C 0 0 0 0 0 0 0.7800 -0.0700 0.0000 C 0 0 0 0 0 0 0.5100 -1.0600 0.0000 O 0 0 0 0 0 0 1.5000 -1.3300 0.0000 C 0 0 0 0 0 0 1.2300 -2.3100 0.0000 C 0 0 0 0 0 0 2.2200 -2.5800 0.0000 C 0 0 0 0 0 0 0.0500 1.1800 0.0000 C 0 0 0 0 0 0 -0.9400 1.4500 0.0000 O 0 0 0 0 0 0 -0.6700 2.4300 0.0000 C 0 0 0 0 0 0 -1.6700 2.7000 0.0000 C 0 0 0 0 0 0 -1.4000 3.7000 0.0000 C 0 0 0 0 0 0 -2.2200 -2.1000 0.0000 C 0 0 0 0 0 0 -1.9000 -3.0800 0.0000 C 0 0 0 0 0 0 -0.8700 -3.0800 0.0000 S 0 0 0 0 0 0 -0.5500 -2.1000 0.0000 C 0 0 0 0 0 0 -0.2500 -3.0800 0.0000 O 0 0 0 0 0 0 -0.8700 -3.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 17 1 0 2 3 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 16 19 2 0 M END > (9616) S567078 > (9616) C13H22O5S > (9616) 290.380676269531 > (9616) > (9616) 121 > (9616) H > (9616) 3 > (9616) MyriaScreenII > (9616) http://myriascreen.com/ > (9616) O(C1CCS(C1)(=O)=O)C(COCC=C)COCC=C > (9616) 3-[2-prop-2-enyloxy-1-(prop-2-enyloxymethyl)ethoxy]thiolane-1,1-dione > (9616) 5 > (9616) 4 > (9616) 10 > (9616) -3.16682100296021 > (9616) -0.586789488792419 > (9616) 5 > (9616) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -1.6500 -1.1800 0.0000 C 0 0 0 0 0 0 -1.0200 -0.4300 0.0000 O 0 0 0 0 0 0 -1.3600 0.4800 0.0000 C 0 0 0 0 0 0 -2.3200 0.6600 0.0000 C 0 0 0 0 0 0 -2.9500 -0.0800 0.0000 C 0 0 0 0 0 0 -2.6200 -1.0100 0.0000 C 0 0 0 0 0 0 -3.2500 -1.7500 0.0000 O 0 0 0 0 0 0 -3.9000 0.0900 0.0000 O 0 0 0 0 0 0 -2.6500 1.5800 0.0000 O 0 0 0 0 0 0 -0.7300 1.2300 0.0000 C 0 0 0 0 0 0 -1.0600 2.1500 0.0000 O 0 0 0 0 0 0 -0.3200 -1.9500 0.0000 N 0 0 0 0 0 0 0.5200 -1.4600 0.0000 C 0 0 0 0 0 0 0.5200 -0.4900 0.0000 C 0 0 0 0 0 0 1.3600 0.0000 0.0000 C 0 0 0 0 0 0 2.2100 -0.4900 0.0000 C 0 0 0 0 0 0 2.2100 -1.4600 0.0000 C 0 0 0 0 0 0 1.3600 -1.9500 0.0000 C 0 0 0 0 0 0 3.0600 0.0000 0.0000 S 0 0 0 0 0 0 2.5700 0.8500 0.0000 N 0 0 0 0 0 0 3.5500 -0.8400 0.0000 O 0 0 0 0 0 0 3.9000 0.4900 0.0000 O 0 0 0 0 0 0 -1.7900 -2.1500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 12 1 0 1 23 1 0 2 3 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 8 1 0 6 7 1 0 10 11 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 19 21 2 0 19 22 2 0 M END > (9617) S579637 > (9617) C12H18N2O8S > (9617) 350.349609375 > (9617) > (9617) 121 > (9617) A > (9617) 4 > (9617) MyriaScreenII > (9617) http://myriascreen.com/ > (9617) O1C(Nc2ccc(cc2)S(N)(=O)=O)(C(C(O)C(C1CO)O)O)O > (9617) 4-{[(4S,5S,2R,3R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2H-3,4,5,6-tetrahy dropyran-2-yl]amino}benzenesulfonamide > (9617) 10 > (9617) 3 > (9617) 1 > (9617) -1.50548326969147 > (9617) -4.40958547592163 > (9617) 8 > (9617) 8 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.3000 0.2600 0.0000 C 0 0 0 0 0 0 0.2700 0.9800 0.0000 C 0 0 0 0 0 0 0.0700 1.8800 0.0000 C 0 0 0 0 0 0 -0.7600 2.2900 0.0000 C 0 0 0 0 0 0 -1.6000 1.8800 0.0000 C 0 0 0 0 0 0 -1.8100 0.9800 0.0000 C 0 0 0 0 0 0 -1.2200 0.2600 0.0000 C 0 0 0 0 0 0 -0.6300 -1.2000 0.0000 C 0 0 0 0 0 0 -1.5200 -1.4700 0.0000 C 0 0 0 0 0 0 -1.9500 -2.2900 0.0000 O 0 0 0 0 0 0 -2.3300 -1.0400 0.0000 O 0 0 0 0 0 0 1.0500 -0.3900 0.0000 C 0 0 0 0 0 0 1.8100 0.1300 0.0000 C 0 0 0 0 0 0 1.9800 1.0400 0.0000 O 0 0 0 0 0 0 2.3300 -0.6300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 8 1 0 1 12 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 9 11 2 0 12 13 1 0 13 14 1 0 13 15 2 0 M END > (9618) S580961 > (9618) C11H18O4 > (9618) 214.261520385742 > (9618) > (9618) 121 > (9618) B > (9618) 4 > (9618) MyriaScreenII > (9618) http://myriascreen.com/ > (9618) C1(CCCCCC1)(CC(O)=O)CC(O)=O > (9618) 2-[(carboxymethyl)cycloheptyl]acetic acid > (9618) 4 > (9618) 4 > (9618) 6 > (9618) -3.49131536483765 > (9618) 2.76715779304504 > (9618) 4 > (9618) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -1.5900 -0.2300 0.0000 C 0 0 0 0 0 0 -1.5900 0.5500 0.0000 C 0 0 0 0 0 0 -0.8000 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.5500 0.0000 C 0 0 0 0 0 0 0.8000 1.0100 0.0000 C 0 0 0 0 0 0 1.6100 0.5500 0.0000 C 0 0 0 0 0 0 1.6100 -0.2300 0.0000 C 0 0 0 0 0 0 0.0500 -0.2300 0.0000 C 0 0 0 0 0 0 -0.3100 -1.5700 0.0000 C 0 0 0 0 0 0 2.1900 0.8800 0.0000 O 0 0 0 0 0 0 0.0000 1.5700 0.0000 C 0 0 0 0 0 0 -2.1900 0.9000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 1 0 4 8 1 0 4 11 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 M END > (9619) S58581 > (9619) C10H18O2 > (9619) 170.251724243164 > (9619) > (9619) 121 > (9619) C > (9619) 4 > (9619) MyriaScreenII > (9619) http://myriascreen.com/ > (9619) C1C(CC2(CC(CC12C)O)C)O > (9619) 1,5-dimethylbicyclo[3.3.0]octane-3,7-diol > (9619) 2 > (9619) 4 > (9619) 2 > (9619) -3.23770523071289 > (9619) 1.94389474391937 > (9619) 2 > (9619) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.3300 0.0000 C 0 0 0 0 0 0 0.0700 -0.5400 0.0000 N 0 0 0 0 0 0 1.0800 -0.5400 0.0000 N 0 0 0 0 0 0 1.0800 -1.5400 0.0000 C 0 0 0 0 0 0 2.0800 -1.5400 0.0000 S 0 0 0 0 0 0 2.0800 -2.5500 0.0000 C 0 0 0 0 0 0 0.3600 -2.2600 0.0000 S 0 0 0 0 0 0 -1.4400 0.3300 0.0000 C 0 0 0 0 0 0 -2.0800 1.1200 0.0000 C 0 0 0 0 0 0 -1.8200 2.0400 0.0000 C 0 0 0 0 0 0 -0.9400 2.5500 0.0000 C 0 0 0 0 0 0 -0.0600 2.0400 0.0000 C 0 0 0 0 0 0 0.1900 1.1200 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 13 2 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 2 0 5 6 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (9620) S588105 > (9620) C8H15N3S2 > (9620) 217.359313964844 > (9620) > (9620) 121 > (9620) D > (9620) 4 > (9620) MyriaScreenII > (9620) http://myriascreen.com/ > (9620) C=1(NNC(SC)=S)CCCCCN1 > (9620) (2-(2,3-dihydro-4H,5H,6H-azepin-7-yl)hydrazino)methylthiomethane-1-thione > (9620) 3 > (9620) 4 > (9620) 2 > (9620) -3.50990915298462 > (9620) 2.60883092880249 > (9620) 0 > (9620) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 0.0000 0.7200 0.0000 C 0 0 0 0 0 0 0.0000 -0.0600 0.0000 C 0 0 0 0 0 0 1.0000 -0.6400 0.0000 C 0 0 0 0 0 0 1.0000 -1.7900 0.0000 C 0 0 0 0 0 0 0.0000 -2.3600 0.0000 C 0 0 0 0 0 0 -0.9800 -1.7900 0.0000 C 0 0 0 0 0 0 -0.9800 -0.6400 0.0000 C 0 0 0 0 0 0 -0.6800 1.1100 0.0000 C 0 0 0 0 0 0 -0.6800 1.8900 0.0000 F 0 0 0 0 0 0 -1.3500 0.7100 0.0000 F 0 0 0 0 0 0 0.6800 1.1100 0.0000 C 0 0 0 0 0 0 1.3500 0.7200 0.0000 F 0 0 0 0 0 0 0.6700 1.8900 0.0000 F 0 0 0 0 0 0 0.0100 2.3600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 11 1 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 8 10 1 0 11 12 1 0 11 13 1 0 M END > (9621) S593281 > (9621) C9H8F4O > (9621) 208.155532836914 > (9621) > (9621) 121 > (9621) E > (9621) 4 > (9621) MyriaScreenII > (9621) http://myriascreen.com/ > (9621) C(c1ccccc1)(C(F)F)(C(F)F)O > (9621) 1,1,3,3-tetrafluoro-2-phenylpropan-2-ol > (9621) 1 > (9621) 4 > (9621) 3 > (9621) -3.28398680686951 > (9621) 2.2830376625061 > (9621) 1 > (9621) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.2400 1.0800 0.0000 C 0 0 0 0 0 0 0.6100 0.5900 0.0000 C 0 0 0 0 0 0 1.4600 1.0800 0.0000 C 0 0 0 0 0 0 1.9500 0.2300 0.0000 N 0 0 0 0 0 0 1.3200 -0.8500 0.0000 C 0 0 0 0 0 0 0.3400 -0.8500 0.0000 C 0 0 0 0 0 0 -0.1500 -1.7000 0.0000 C 0 0 0 0 0 0 0.3400 -2.5500 0.0000 C 0 0 0 0 0 0 1.3200 -2.5600 0.0000 C 0 0 0 0 0 0 1.8200 -1.7000 0.0000 C 0 0 0 0 0 0 -1.1000 0.5900 0.0000 C 0 0 0 0 0 0 -1.9500 1.0800 0.0000 C 0 0 0 0 0 0 -1.9500 2.0600 0.0000 C 0 0 0 0 0 0 -1.1000 2.5600 0.0000 C 0 0 0 0 0 0 -0.2400 2.0600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 15 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (9622) S593567 > (9622) C13H14N2 > (9622) 198.267639160156 > (9622) > (9622) 121 > (9622) F > (9622) 4 > (9622) MyriaScreenII > (9622) http://myriascreen.com/ > (9622) c1(CCNc2ccccc2)ccccn1 > (9622) phenyl(2-(2-pyridyl)ethyl)amine > (9622) 2 > (9622) 4 > (9622) 3 > (9622) -3.7359983921051 > (9622) 2.62625050544739 > (9622) 0 > (9622) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -1.5600 0.6400 0.0000 C 0 0 0 0 0 0 -1.5600 0.8900 0.0000 O 0 0 0 0 0 0 -0.8300 -0.0900 0.0000 C 0 0 0 0 0 0 -0.0800 0.4300 0.0000 C 0 0 0 0 0 0 0.7400 1.2100 0.0000 C 0 0 0 0 0 0 0.5400 2.0700 0.0000 C 0 0 0 0 0 0 -1.2900 1.6400 0.0000 C 0 0 0 0 0 0 -1.0700 0.7300 0.0000 C 0 0 0 0 0 0 0.8300 -0.0900 0.0000 C 0 0 0 0 0 0 1.5600 0.6400 0.0000 C 0 0 0 0 0 0 1.5600 0.9500 0.0000 O 0 0 0 0 0 0 2.6100 0.6400 0.0000 N 0 0 0 0 0 0 0.8300 -0.9300 0.0000 C 0 0 0 0 0 0 -0.0300 -1.4200 0.0000 N 0 0 0 0 0 0 -0.8300 -0.9600 0.0000 C 0 0 0 0 0 0 -1.4800 -1.3300 0.0000 O 0 0 0 0 0 0 1.5200 -1.3300 0.0000 O 0 0 0 0 0 0 -2.6100 0.6400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 18 1 0 3 4 1 0 3 9 1 0 3 15 1 0 4 5 1 0 4 8 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 13 1 0 10 11 2 0 10 12 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 M END > (9623) S59529 > (9623) C11H12N2O5 > (9623) 252.226760864258 > (9623) > (9623) 121 > (9623) G > (9623) 4 > (9623) MyriaScreenII > (9623) http://myriascreen.com/ > (9623) C(=O)(C12C3(CCCC3)C1(C(=O)N)C(NC2=O)=O)O > (9623) 5-carbamoyl-2,4-dioxo-3-azaspiro[bicyclo[3.1.0]hexane-6,1'-cyclopentane]carbox ylic acid > (9623) 7 > (9623) 4 > (9623) 3 > (9623) -2.26062250137329 > (9623) -1.10118973255157 > (9623) 5 > (9623) 4 $$$$ 12131116032D http://www.chemnavigator.com 19 22 0 0 0 0 0 0 0 0999 V2000 0.0000 1.9000 0.0000 O 0 0 0 0 0 0 0.0000 1.3000 0.0000 C 0 0 0 0 0 0 -0.8700 0.7900 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2100 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7100 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2100 0.0000 C 0 0 0 0 0 0 -2.6000 0.7900 0.0000 C 0 0 0 0 0 0 -1.7300 1.3000 0.0000 C 0 0 0 0 0 0 0.0000 -0.7100 0.0000 C 0 0 0 0 0 0 0.8700 -0.2100 0.0000 C 0 0 0 0 0 0 0.8700 0.7900 0.0000 C 0 0 0 0 0 0 1.7300 1.2900 0.0000 C 0 0 0 0 0 0 2.6000 0.7900 0.0000 C 0 0 0 0 0 0 2.6000 -0.2100 0.0000 C 0 0 0 0 0 0 1.7300 -0.7200 0.0000 C 0 0 0 0 0 0 0.9400 -1.1500 0.0000 C 0 0 0 0 0 0 1.0000 -1.8300 0.0000 C 0 0 0 0 0 0 -0.8800 -1.9800 0.0000 C 0 0 0 0 0 0 -0.9400 -1.3500 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 11 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 16 1 0 9 19 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (9624) S59898 > (9624) C18H24O > (9624) 256.387969970703 > (9624) > (9624) 121 > (9624) H > (9624) 4 > (9624) MyriaScreenII > (9624) http://myriascreen.com/ > (9624) O=C1C2=C(CCCC2)C2(C3=C1CCCC3)CCCC2 > (9624) spiro[1,2,3,4,5,6,7,8,10-nonahydroanthracene-10,1'-cyclopentane]-9-one > (9624) 1 > (9624) 3 > (9624) 0 > (9624) -5.24255084991455 > (9624) 6.58268976211548 > (9624) 1 > (9624) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.2200 0.7200 0.0000 C 0 0 0 0 0 0 0.6300 1.2100 0.0000 C 0 0 0 0 0 0 1.8100 0.5200 0.0000 N 0 0 0 0 0 0 2.7400 0.7800 0.0000 C 0 0 0 0 0 0 2.4900 1.7100 0.0000 C 0 0 0 0 0 0 2.0600 -0.4100 0.0000 C 0 0 0 0 0 0 1.1200 -0.6600 0.0000 C 0 0 0 0 0 0 -0.2200 -0.2600 0.0000 C 0 0 0 0 0 0 -1.0600 -0.7400 0.0000 C 0 0 0 0 0 0 -1.9000 -0.2600 0.0000 N 0 0 0 0 0 0 -1.9000 0.7200 0.0000 C 0 0 0 0 0 0 -1.0600 1.2100 0.0000 N 0 0 0 0 0 0 -2.7400 1.2000 0.0000 C 0 0 0 0 0 0 -1.0700 -1.7100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 12 2 0 2 3 1 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 1 0 8 9 2 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 11 13 1 0 M END > (9625) S599980 > (9625) C10H17N3O > (9625) 195.264602661133 > (9625) > (9625) 121 > (9625) A > (9625) 5 > (9625) MyriaScreenII > (9625) http://myriascreen.com/ > (9625) c1(CN(CC)CC)cc(nc(n1)C)O > (9625) 6-[(diethylamino)methyl]-2-methylpyrimidin-4-ol > (9625) 4 > (9625) 4 > (9625) 4 > (9625) -2.93475604057312 > (9625) 0.338913947343826 > (9625) 1 > (9625) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.6500 1.3000 0.0000 C 0 0 0 0 0 0 -0.1800 0.8200 0.0000 C 0 0 0 0 0 0 -0.1800 -0.1300 0.0000 C 0 0 0 0 0 0 -1.1300 -0.1300 0.0000 N 0 0 0 0 0 0 -1.1300 -1.0900 0.0000 C 0 0 0 0 0 0 -1.9700 -1.5600 0.0000 C 0 0 0 0 0 0 -2.8800 -1.8100 0.0000 C 0 0 0 0 0 0 -3.1400 -2.7300 0.0000 C 0 0 0 0 0 0 0.5000 -0.8100 0.0000 C 0 0 0 0 0 0 1.4800 0.8200 0.0000 C 0 0 0 0 0 0 2.3100 1.2900 0.0000 C 0 0 0 0 0 0 2.3100 2.2500 0.0000 C 0 0 0 0 0 0 1.4800 2.7300 0.0000 C 0 0 0 0 0 0 0.6500 2.2500 0.0000 C 0 0 0 0 0 0 3.1400 2.7300 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 14 1 0 2 3 1 0 3 4 1 0 3 9 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 7 8 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 M END > (9626) S600520 > (9626) C13H18ClN > (9626) 223.745361328125 > (9626) > (9626) 121 > (9626) B > (9626) 5 > (9626) MyriaScreenII > (9626) http://myriascreen.com/ > (9626) c1(CC(NCC2CC2)C)ccc(cc1)Cl > (9626) [2-(4-chlorophenyl)-isopropyl](cyclopropylmethyl)amine > (9626) 1 > (9626) 4 > (9626) 4 > (9626) -4.29907846450806 > (9626) 4.46600675582886 > (9626) 0 > (9626) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 -0.5000 1.2600 0.0000 N 0 0 0 0 0 0 -1.3400 0.7900 0.0000 C 0 0 0 0 0 0 -1.3400 -0.1800 0.0000 C 0 0 0 0 0 0 -0.5000 -0.6600 0.0000 C 0 0 0 0 0 0 0.3400 -0.1800 0.0000 N 0 0 0 0 0 0 1.2400 -0.4900 0.0000 N 0 0 0 0 0 0 2.1900 0.0500 0.0000 N 0 0 0 0 0 0 2.1900 0.7900 0.0000 C 0 0 0 0 0 0 0.3400 0.7900 0.0000 C 0 0 0 0 0 0 -0.5000 -1.2600 0.0000 O 0 0 0 0 0 0 -2.1900 1.2600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 9 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 8 9 2 0 M END > (9627) S600644 > (9627) C5H4N4O2 > (9627) 152.112518310547 > (9627) > (9627) 121 > (9627) C > (9627) 5 > (9627) MyriaScreenII > (9627) http://myriascreen.com/ > (9627) n1c(cc(n2nncc12)O)O > (9627) 8-hydro-1,2,3-triazolo[1,5-a]pyrimidine-5,7-diol > (9627) 6 > (9627) 4 > (9627) 2 > (9627) -2.00202679634094 > (9627) -1.16735196113586 > (9627) 2 > (9627) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 0.2300 -0.8600 0.0000 C 0 0 0 0 0 0 0.2300 0.1400 0.0000 N 0 0 0 0 0 0 -0.6300 0.6400 0.0000 C 0 0 0 0 0 0 -0.1400 1.5000 0.0000 C 0 0 0 0 0 0 -1.0000 2.0000 0.0000 C 0 0 0 0 0 0 -1.9700 1.7400 0.0000 C 0 0 0 0 0 0 -0.5100 2.8600 0.0000 O 0 0 0 0 0 0 -1.6000 0.3800 0.0000 O 0 0 0 0 0 0 1.1000 -1.3600 0.0000 N 0 0 0 0 0 0 1.1000 -2.3600 0.0000 C 0 0 0 0 0 0 0.2300 -2.8600 0.0000 C 0 0 0 0 0 0 -0.6300 -2.3600 0.0000 C 0 0 0 0 0 0 -0.6300 -1.3600 0.0000 N 0 0 0 0 0 0 1.9700 -2.8600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 13 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 1 0 5 6 1 0 5 7 2 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 M END > (9628) S603171 > (9628) C9H11N3O2 > (9628) 193.205352783203 > (9628) > (9628) 121 > (9628) D > (9628) 5 > (9628) MyriaScreenII > (9628) http://myriascreen.com/ > (9628) c1(NC(CC(C)=O)=O)nc(ccn1)C > (9628) N-(4-methylpyrimidin-2-yl)-3-oxobutanamide > (9628) 5 > (9628) 4 > (9628) 2 > (9628) -2.36339473724365 > (9628) -1.41983187198639 > (9628) 2 > (9628) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 0.4300 -1.9200 0.0000 C 0 0 0 0 0 0 0.4300 -0.9100 0.0000 C 0 0 0 0 0 0 1.3500 -0.3800 0.0000 C 0 0 0 0 0 0 1.6200 0.5900 0.0000 C 0 0 0 0 0 0 0.6400 0.8500 0.0000 C 0 0 0 0 0 0 0.3800 1.8400 0.0000 C 0 0 0 0 0 0 -0.5800 2.1500 0.0000 C 0 0 0 0 0 0 -0.5800 3.1600 0.0000 C 0 0 0 0 0 0 0.3800 3.4700 0.0000 N 0 0 0 0 0 0 0.9700 2.6600 0.0000 C 0 0 0 0 0 0 -1.4500 3.6600 0.0000 C 0 0 0 0 0 0 -2.3200 3.1600 0.0000 C 0 0 0 0 0 0 -2.3200 2.1500 0.0000 C 0 0 0 0 0 0 -1.4500 1.6500 0.0000 C 0 0 0 0 0 0 2.3200 -0.6400 0.0000 C 0 0 0 0 0 0 2.0600 -1.6100 0.0000 O 0 0 0 0 0 0 -0.5300 -0.6100 0.0000 C 0 0 0 0 0 0 -1.1200 -1.4200 0.0000 N 0 0 0 0 0 0 -0.5300 -2.2300 0.0000 C 0 0 0 0 0 0 -1.0800 -2.7900 0.0000 C 0 0 0 0 0 0 -0.5800 -3.6600 0.0000 C 0 0 0 0 0 0 0.4300 -3.6600 0.0000 C 0 0 0 0 0 0 0.9300 -2.7900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 23 2 0 2 3 1 0 2 17 2 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 2 0 7 14 1 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 M END > (9629) S603317 > (9629) C20H20N2O > (9629) 304.391693115234 > (9629) > (9629) 121 > (9629) E > (9629) 5 > (9629) MyriaScreenII > (9629) http://myriascreen.com/ > (9629) c12c(C(CCc3c4c(cccc4)[nH]c3)CO)c[nH]c1cccc2 > (9629) 2,4-diindol-3-ylbutan-1-ol > (9629) 3 > (9629) 4 > (9629) 6 > (9629) -5.03393030166626 > (9629) 5.45603942871094 > (9629) 1 > (9629) 3 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -0.5400 0.0000 0.0000 C 0 0 0 0 0 0 -0.5400 0.6700 0.0000 O 0 0 0 0 0 0 -1.6200 -0.6100 0.0000 N 0 0 0 0 0 0 -2.5300 0.0000 0.0000 C 0 0 0 0 0 0 -2.9300 -0.6700 0.0000 C 0 0 0 0 0 0 -3.7200 -0.6700 0.0000 C 0 0 0 0 0 0 -4.1200 0.0000 0.0000 C 0 0 0 0 0 0 -3.7200 0.6700 0.0000 C 0 0 0 0 0 0 -2.9300 0.6700 0.0000 C 0 0 0 0 0 0 0.7200 -0.6100 0.0000 N 0 0 0 0 0 0 1.8500 0.0400 0.0000 C 0 0 0 0 0 0 2.9900 -0.6100 0.0000 C 0 0 0 0 0 0 4.1200 -0.0300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 10 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 2 0 M END > (9630) S603457 > (9630) C10H18N2O > (9630) 182.26579284668 > (9630) > (9630) 121 > (9630) F > (9630) 5 > (9630) MyriaScreenII > (9630) http://myriascreen.com/ > (9630) C(=O)(NC1CCCCC1)NCC=C > (9630) N-cyclohexyl(prop-2-enylamino)carboxamide > (9630) 3 > (9630) 4 > (9630) 3 > (9630) -3.68820738792419 > (9630) 3.32469582557678 > (9630) 1 > (9630) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -1.0200 -1.4000 0.0000 C 0 0 0 0 0 0 0.0600 -0.7800 0.0000 N 0 0 0 0 0 0 0.0600 0.2100 0.0000 C 0 0 0 0 0 0 0.7600 0.9100 0.0000 N 0 0 0 0 0 0 1.7400 0.9100 0.0000 C 0 0 0 0 0 0 1.7400 -0.0800 0.0000 C 0 0 0 0 0 0 2.7200 -0.0700 0.0000 C 0 0 0 0 0 0 0.7500 1.8900 0.0000 C 0 0 0 0 0 0 -0.2300 1.8900 0.0000 C 0 0 0 0 0 0 -0.2300 2.8800 0.0000 C 0 0 0 0 0 0 -0.9200 0.2100 0.0000 O 0 0 0 0 0 0 -1.8700 -0.9100 0.0000 C 0 0 0 0 0 0 -2.7200 -1.4000 0.0000 C 0 0 0 0 0 0 -2.7200 -2.3800 0.0000 C 0 0 0 0 0 0 -1.8700 -2.8800 0.0000 C 0 0 0 0 0 0 -1.0200 -2.3800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 16 1 0 2 3 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (9631) S604615 > (9631) C13H22N2O > (9631) 222.33056640625 > (9631) > (9631) 121 > (9631) G > (9631) 5 > (9631) MyriaScreenII > (9631) http://myriascreen.com/ > (9631) C1(NC(N(CC=C)CC=C)=O)CCCCC1 > (9631) (diprop-2-enylamino)-N-cyclohexylcarboxamide > (9631) 3 > (9631) 4 > (9631) 5 > (9631) -4.46077537536621 > (9631) 4.79646778106689 > (9631) 1 > (9631) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.5600 -1.7300 0.0000 C 0 0 0 0 0 0 0.3000 -1.2300 0.0000 N 0 0 0 0 0 0 0.5600 -0.2700 0.0000 C 0 0 0 0 0 0 1.4300 0.2300 0.0000 N 0 0 0 0 0 0 1.4300 1.2300 0.0000 C 0 0 0 0 0 0 2.2900 1.7300 0.0000 C 0 0 0 0 0 0 2.2900 2.7300 0.0000 C 0 0 0 0 0 0 1.4300 3.2300 0.0000 C 0 0 0 0 0 0 0.5600 2.7300 0.0000 C 0 0 0 0 0 0 0.5600 1.7300 0.0000 C 0 0 0 0 0 0 -0.3000 0.2300 0.0000 O 0 0 0 0 0 0 1.1700 -1.7300 0.0000 C 0 0 0 0 0 0 -1.4300 -1.2300 0.0000 C 0 0 0 0 0 0 -2.2900 -1.7300 0.0000 C 0 0 0 0 0 0 -2.2900 -2.7300 0.0000 C 0 0 0 0 0 0 -1.4300 -3.2300 0.0000 C 0 0 0 0 0 0 -0.5600 -2.7300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 17 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 2 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (9632) S606456 > (9632) C14H26N2O > (9632) 238.373321533203 > (9632) > (9632) 121 > (9632) H > (9632) 5 > (9632) MyriaScreenII > (9632) http://myriascreen.com/ > (9632) C1(N(C(NC2CCCCC2)=O)C)CCCCC1 > (9632) N-cyclohexyl(cyclohexylamino)-N-methylcarboxamide > (9632) 3 > (9632) 4 > (9632) 2 > (9632) -4.7340612411499 > (9632) 5.47239875793457 > (9632) 1 > (9632) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.0100 0.1400 0.0000 C 0 0 0 0 0 0 0.0000 -0.8600 0.0000 C 0 0 0 0 0 0 -0.8600 -1.3600 0.0000 N 0 0 0 0 0 0 -1.7300 -0.8600 0.0000 C 0 0 0 0 0 0 -1.7300 0.1400 0.0000 C 0 0 0 0 0 0 -0.8600 0.6400 0.0000 C 0 0 0 0 0 0 -0.8600 1.6500 0.0000 C 0 0 0 0 0 0 -1.5700 2.3500 0.0000 O 0 0 0 0 0 0 -0.1500 2.3500 0.0000 O 0 0 0 0 0 0 -2.6000 -1.3600 0.0000 O 0 0 0 0 0 0 -0.8600 -2.3500 0.0000 C 0 0 0 0 0 0 0.8700 -1.3600 0.0000 C 0 0 0 0 0 0 1.7400 -0.8600 0.0000 C 0 0 0 0 0 0 1.7400 0.1400 0.0000 C 0 0 0 0 0 0 0.8700 0.6400 0.0000 C 0 0 0 0 0 0 2.6000 0.6300 0.0000 O 0 0 0 0 0 0 2.6000 1.6300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 10 2 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 M END > (9633) S608130 > (9633) C12H11NO4 > (9633) 233.223678588867 > (9633) > (9633) 121 > (9633) A > (9633) 6 > (9633) MyriaScreenII > (9633) http://myriascreen.com/ > (9633) c12c(n(c(cc1C(O)=O)=O)C)ccc(c2)OC > (9633) 6-methoxy-1-methyl-2-oxohydroquinoline-4-carboxylic acid > (9633) 5 > (9633) 4 > (9633) 3 > (9633) -3.08565592765808 > (9633) 0.818119943141937 > (9633) 4 > (9633) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 1.8700 2.0000 0.0000 C 0 0 0 0 0 0 2.7300 1.5000 0.0000 C 0 0 0 0 0 0 3.6000 2.0000 0.0000 C 0 0 0 0 0 0 3.6000 3.0000 0.0000 C 0 0 0 0 0 0 2.7300 3.5000 0.0000 C 0 0 0 0 0 0 1.8700 3.0000 0.0000 C 0 0 0 0 0 0 4.4700 3.5000 0.0000 O 0 0 0 0 0 0 4.4700 4.5000 0.0000 C 0 0 0 0 0 0 1.0000 1.5000 0.0000 O 0 0 0 0 0 0 1.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.0000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.0000 -1.5000 0.0000 O 0 0 0 0 0 0 -1.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -2.7300 -1.5000 0.0000 C 0 0 0 0 0 0 -3.6000 -2.0000 0.0000 C 0 0 0 0 0 0 -3.6000 -3.0000 0.0000 C 0 0 0 0 0 0 -2.7300 -3.5100 0.0000 C 0 0 0 0 0 0 -1.8700 -3.0000 0.0000 C 0 0 0 0 0 0 -4.4700 -3.5000 0.0000 O 0 0 0 0 0 0 -4.4700 -4.5000 0.0000 C 0 0 0 0 0 0 0.7000 -1.2100 0.0000 O 0 0 0 0 0 0 -0.7100 1.2000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 24 1 0 12 13 1 0 12 23 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 M END > (9634) S608289 > (9634) C18H22O6 > (9634) 334.369079589844 > (9634) > (9634) 121 > (9634) B > (9634) 6 > (9634) MyriaScreenII > (9634) http://myriascreen.com/ > (9634) c1(ccc(cc1)OC)OCC(C(COc1ccc(cc1)OC)O)O > (9634) 1,4-bis(4-methoxyphenoxy)butane-2,3-diol > (9634) 6 > (9634) 4 > (9634) 7 > (9634) -4.18582105636597 > (9634) 2.75655484199524 > (9634) 6 > (9634) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 1.0000 1.0000 0.0000 O 0 0 0 0 0 0 1.8600 1.5000 0.0000 C 0 0 0 0 0 0 1.8600 2.5000 0.0000 C 0 0 0 0 0 0 2.7300 3.0000 0.0000 C 0 0 0 0 0 0 3.6000 2.5000 0.0000 C 0 0 0 0 0 0 3.6000 1.4900 0.0000 C 0 0 0 0 0 0 2.7300 1.0000 0.0000 C 0 0 0 0 0 0 4.4600 3.0000 0.0000 C 0 0 0 0 0 0 2.7300 4.0000 0.0000 C 0 0 0 0 0 0 -0.7000 0.7100 0.0000 O 0 0 0 0 0 0 -0.9900 -1.0000 0.0000 C 0 0 0 0 0 0 -0.9900 -2.0000 0.0000 O 0 0 0 0 0 0 -1.8600 -2.5000 0.0000 C 0 0 0 0 0 0 -2.7300 -1.9900 0.0000 C 0 0 0 0 0 0 -3.6000 -2.4900 0.0000 C 0 0 0 0 0 0 -3.6000 -3.5000 0.0000 C 0 0 0 0 0 0 -2.7300 -4.0000 0.0000 C 0 0 0 0 0 0 -1.8600 -3.5000 0.0000 C 0 0 0 0 0 0 -4.4600 -4.0000 0.0000 C 0 0 0 0 0 0 -4.4600 -1.9900 0.0000 C 0 0 0 0 0 0 0.7100 -1.7100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 24 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 7 12 1 0 8 9 2 0 8 11 1 0 9 10 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 18 23 1 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (9635) S608394 > (9635) C20H26O4 > (9635) 330.424041748047 > (9635) > (9635) 121 > (9635) C > (9635) 6 > (9635) MyriaScreenII > (9635) http://myriascreen.com/ > (9635) C(C(C(COc1cc(c(cc1)C)C)O)O)Oc1cc(c(cc1)C)C > (9635) 1,4-bis(3,4-dimethylphenoxy)butane-2,3-diol > (9635) 4 > (9635) 4 > (9635) 9 > (9635) -4.95918846130371 > (9635) 5.03378677368164 > (9635) 4 > (9635) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.6800 -0.3200 0.0000 N 0 0 0 0 0 0 -0.1400 -0.8000 0.0000 C 0 0 0 0 0 0 -0.9700 -0.3200 0.0000 C 0 0 0 0 0 0 -1.7900 -0.8000 0.0000 C 0 0 0 0 0 0 -1.7900 -1.7500 0.0000 C 0 0 0 0 0 0 -0.9700 -2.2300 0.0000 C 0 0 0 0 0 0 -0.1400 -1.7500 0.0000 C 0 0 0 0 0 0 1.7200 -0.9200 0.0000 C 0 0 0 0 0 0 1.7300 -1.8800 0.0000 C 0 0 0 0 0 0 2.5500 -2.3500 0.0000 C 0 0 0 0 0 0 3.3800 -1.8700 0.0000 C 0 0 0 0 0 0 3.3800 -0.9300 0.0000 C 0 0 0 0 0 0 2.5500 -0.4400 0.0000 C 0 0 0 0 0 0 0.6800 0.6300 0.0000 C 0 0 0 0 0 0 -0.6200 1.9300 0.0000 N 0 0 0 0 0 0 -1.5400 1.6800 0.0000 C 0 0 0 0 0 0 -2.2200 2.3500 0.0000 C 0 0 0 0 0 0 -3.1300 2.1000 0.0000 C 0 0 0 0 0 0 -3.3800 1.1800 0.0000 C 0 0 0 0 0 0 -2.7100 0.5100 0.0000 C 0 0 0 0 0 0 -1.7900 0.7600 0.0000 C 0 0 0 0 0 0 1.6300 0.6300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 14 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 14 22 2 0 15 16 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (9636) S610798 > (9636) C19H34N2O > (9636) 306.491851806641 > (9636) > (9636) 121 > (9636) D > (9636) 6 > (9636) MyriaScreenII > (9636) http://myriascreen.com/ > (9636) N(C1CCCCC1)(C1CCCCC1)C(NC1CCCCC1)=O > (9636) N,N-dicyclohexyl(cyclohexylamino)carboxamide > (9636) 3 > (9636) 3 > (9636) 3 > (9636) -5.79174852371216 > (9636) 7.74823379516602 > (9636) 1 > (9636) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -3.5600 -0.4900 0.0000 O 0 0 0 0 0 0 -2.7500 -0.0200 0.0000 C 0 0 0 0 0 0 -2.7500 0.7600 0.0000 C 0 0 0 0 0 0 -4.3900 0.7600 0.0000 C 0 0 0 0 0 0 -4.3900 -0.0200 0.0000 C 0 0 0 0 0 0 -2.1500 -0.6200 0.0000 C 0 0 0 0 0 0 -1.0200 -0.6200 0.0000 N 0 0 0 0 0 0 0.0000 -0.1300 0.0000 C 0 0 0 0 0 0 0.0000 0.5800 0.0000 S 0 0 0 0 0 0 0.8500 -0.7600 0.0000 N 0 0 0 0 0 0 1.9500 -0.7600 0.0000 C 0 0 0 0 0 0 2.7800 -0.2800 0.0000 C 0 0 0 0 0 0 3.5900 -0.7500 0.0000 O 0 0 0 0 0 0 4.3900 -0.2800 0.0000 C 0 0 0 0 0 0 4.3900 0.4700 0.0000 C 0 0 0 0 0 0 2.7800 0.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (9637) S617288 > (9637) C11H12N2O2S > (9637) 236.294555664063 > (9637) > (9637) 121 > (9637) E > (9637) 6 > (9637) MyriaScreenII > (9637) http://myriascreen.com/ > (9637) o1c(ccc1)CNC(=S)NCc1occc1 > (9637) bis[(2-furylmethyl)amino]methane-1-thione > (9637) 4 > (9637) 4 > (9637) 4 > (9637) -3.56143474578857 > (9637) 2.31347274780273 > (9637) 2 > (9637) 2 $$$$ 12131116032D http://www.chemnavigator.com 31 33 0 0 0 0 0 0 0 0999 V2000 -2.1600 2.0600 0.0000 O 0 0 0 0 0 0 -3.2500 1.7000 0.0000 C 0 0 0 0 0 0 -4.1400 2.2100 0.0000 C 0 0 0 0 0 0 -5.0300 1.7000 0.0000 C 0 0 0 0 0 0 -5.0300 0.6800 0.0000 C 0 0 0 0 0 0 -4.1400 0.1600 0.0000 C 0 0 0 0 0 0 -3.2500 0.6700 0.0000 C 0 0 0 0 0 0 -2.0300 0.1200 0.0000 O 0 0 0 0 0 0 -2.4800 -0.5200 0.0000 C 0 0 0 0 0 0 -1.8000 -1.2000 0.0000 C 0 0 0 0 0 0 -1.0700 -0.9100 0.0000 O 0 0 0 0 0 0 -1.0700 -1.7300 0.0000 C 0 0 0 0 0 0 0.1800 -2.2300 0.0000 C 0 0 0 0 0 0 1.1400 -1.8000 0.0000 C 0 0 0 0 0 0 1.1400 -0.9100 0.0000 O 0 0 0 0 0 0 1.9600 -1.2000 0.0000 C 0 0 0 0 0 0 2.6100 -0.5600 0.0000 C 0 0 0 0 0 0 2.1600 0.1500 0.0000 O 0 0 0 0 0 0 3.2500 0.5700 0.0000 C 0 0 0 0 0 0 3.2500 1.6000 0.0000 C 0 0 0 0 0 0 2.2600 2.0900 0.0000 O 0 0 0 0 0 0 1.7000 2.8500 0.0000 C 0 0 0 0 0 0 0.6100 2.8500 0.0000 C 0 0 0 0 0 0 0.0500 2.0600 0.0000 O 0 0 0 0 0 0 -0.5100 2.8500 0.0000 C 0 0 0 0 0 0 -1.6000 2.8500 0.0000 C 0 0 0 0 0 0 4.1400 2.1100 0.0000 C 0 0 0 0 0 0 5.0300 1.5900 0.0000 C 0 0 0 0 0 0 5.0300 0.5700 0.0000 C 0 0 0 0 0 0 4.1400 0.0700 0.0000 C 0 0 0 0 0 0 -0.2400 -2.6900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 26 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 31 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 30 2 0 20 21 1 0 20 27 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 27 28 1 0 28 29 2 0 29 30 1 0 M END > (9638) S61809 > (9638) C23H30O8 > (9638) 434.486389160156 > (9638) > (9638) 121 > (9638) F > (9638) 6 > (9638) MyriaScreenII > (9638) http://myriascreen.com/ > (9638) O1c2ccccc2OCCOCC(COCCOc2c(OCCOCC1)cccc2)O > (9638) 5,6,7,8,9,10,11,12,13,14,15,20,21,22,23,24,25,26-octadecahydrodibenzo[a,j][22] annulen-10-ol > (9638) 8 > (9638) 4 > (9638) 1 > (9638) -4.70363998413086 > (9638) 2.69018864631653 > (9638) 8 > (9638) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 O 0 0 0 0 0 0 1.7300 2.0000 0.0000 O 0 0 0 0 0 0 0.8700 -0.5000 0.0000 N 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 2 0 12 13 1 0 13 14 2 0 M END > (9639) S620750 > (9639) C10H11NO3 > (9639) 193.202285766602 > (9639) > (9639) 121 > (9639) G > (9639) 6 > (9639) MyriaScreenII > (9639) http://myriascreen.com/ > (9639) c1cccc(c1)CC(C(O)=O)NC=O > (9639) 2-carbonylamino-3-phenylpropanoic acid > (9639) 4 > (9639) 4 > (9639) 4 > (9639) -2.92574596405029 > (9639) 1.11913418769836 > (9639) 3 > (9639) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -1.0700 -1.0000 0.0000 N 0 0 0 0 0 0 -0.2000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.2000 0.5000 0.0000 C 0 0 0 0 0 0 0.8000 0.5000 0.0000 C 0 0 0 0 0 0 0.8000 1.4900 0.0000 C 0 0 0 0 0 0 1.8000 1.4900 0.0000 C 0 0 0 0 0 0 1.8000 2.5000 0.0000 O 0 0 0 0 0 0 2.8000 2.5000 0.0000 C 0 0 0 0 0 0 -1.9400 -0.5000 0.0000 C 0 0 0 0 0 0 -2.8000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.8000 -2.0000 0.0000 C 0 0 0 0 0 0 -1.9400 -2.5000 0.0000 C 0 0 0 0 0 0 -1.0700 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 13 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (9640) S621382 > (9640) C11H21NO > (9640) 183.293884277344 > (9640) > (9640) 121 > (9640) H > (9640) 6 > (9640) MyriaScreenII > (9640) http://myriascreen.com/ > (9640) N1(\C=C\CCCOC)CCCCC1 > (9640) (4E)-1-methoxy-5-piperidylpent-4-ene > (9640) 2 > (9640) 4 > (9640) 4 > (9640) -3.77160120010376 > (9640) 2.81599140167236 > (9640) 1 > (9640) 0 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -2.1600 0.5100 0.0000 C 0 0 0 0 0 0 -3.0300 0.0100 0.0000 C 0 0 0 0 0 0 -3.0300 -0.9900 0.0000 C 0 0 0 0 0 0 -2.1600 -1.4900 0.0000 C 0 0 0 0 0 0 -1.3000 -0.9900 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4400 -0.0100 0.0000 O 0 0 0 0 0 0 1.3000 0.4900 0.0000 C 0 0 0 0 0 0 1.3000 1.4900 0.0000 O 0 0 0 0 0 0 2.1600 -0.0100 0.0000 N 0 0 0 0 0 0 3.0300 0.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 7 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 M END > (9641) ST094923 > (9641) C8H9NO3 > (9641) 167.164398193359 > (9641) > (9641) 121 > (9641) A > (9641) 7 > (9641) MyriaScreenII > (9641) http://myriascreen.com/ > (9641) c1(ccccc1)COC(=O)NO > (9641) oxybenzylcarbohydroxamic acid > (9641) 4 > (9641) 4 > (9641) 3 > (9641) -2.78019642829895 > (9641) 0.841644287109375 > (9641) 3 > (9641) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 11 0 0 0 0 0 0 0 0999 V2000 -1.5100 0.3100 0.0000 C 0 0 0 0 0 0 -1.5100 -0.6900 0.0000 C 0 0 0 0 0 0 -0.6400 -1.1900 0.0000 C 0 0 0 0 0 0 0.2300 -0.6900 0.0000 C 0 0 0 0 0 0 0.2200 0.3200 0.0000 C 0 0 0 0 0 0 -0.6400 0.8100 0.0000 C 0 0 0 0 0 0 1.0900 0.8200 0.0000 N 0 0 0 0 0 0 1.9500 0.3200 0.0000 N 0 0 0 0 0 0 1.0900 -1.1900 0.0000 C 0 0 0 0 0 0 -2.3700 -1.1900 0.0000 O 0 0 0 0 0 0 -3.2400 -0.6900 0.0000 C 0 0 0 0 0 0 3.2400 -0.0100 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 10 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 10 11 1 0 M CHG 2 8 1 12 -1 M END > (9642) ST094924 > (9642) C8H13ClN2O > (9642) 188.656799316406 > (9642) > (9642) 121 > (9642) B > (9642) 7 > (9642) MyriaScreenII > (9642) http://myriascreen.com/ > (9642) c1cc(N[NH3+])c(cc1OC)C.[Cl-] > (9642) 4-methoxy-2-methylphenylhydrazine, chloride > (9642) 3 > (9642) 4 > (9642) 1 > (9642) -2.50214505195618 > (9642) 2.71024799346924 > (9642) 1 > (9642) 4 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 N 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 O 0 0 0 0 0 0 -0.8700 1.0000 0.0000 O 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -1.7300 2.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 C 0 0 0 0 0 0 1.7300 -2.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 2 0 4 5 1 0 4 12 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 M END > (9643) ST094927 > (9643) C9H11NO3 > (9643) 181.191284179688 > (9643) > (9643) 121 > (9643) C > (9643) 7 > (9643) MyriaScreenII > (9643) http://myriascreen.com/ > (9643) c1c(nc(cc1C(=O)OCC)C)O > (9643) ethyl 2-hydroxy-6-methylpyridine-4-carboxylate > (9643) 4 > (9643) 4 > (9643) 4 > (9643) -3.17365336418152 > (9643) 1.75961232185364 > (9643) 3 > (9643) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 0.4400 -2.2500 0.0000 N 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 0.4400 -0.2500 0.0000 C 0 0 0 0 0 0 0.4400 0.7400 0.0000 N 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 2.2500 0.0000 O 0 0 0 0 0 0 -1.3000 0.7400 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2600 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 M END > (9644) ST094928 > (9644) C10H14N2O2 > (9644) 194.233444213867 > (9644) > (9644) 121 > (9644) D > (9644) 7 > (9644) MyriaScreenII > (9644) http://myriascreen.com/ > (9644) c1cncc(O)c1NC(=O)C(C)(C)C > (9644) N-(3-hydroxy(4-pyridyl))-2,2-dimethylpropanamide > (9644) 4 > (9644) 4 > (9644) 1 > (9644) -3.10174250602722 > (9644) 1.61554956436157 > (9644) 2 > (9644) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -0.2500 0.0000 O 0 0 0 0 0 0 3.4600 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 -1.7500 0.0000 N 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -0.2500 0.0000 N 0 0 0 0 0 0 -3.4600 0.2500 0.0000 C 0 0 0 0 0 0 -3.4600 1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 M END > (9645) ST094929 > (9645) C12H16ClN3O > (9645) 253.731353759766 > (9645) > (9645) 121 > (9645) E > (9645) 7 > (9645) MyriaScreenII > (9645) http://myriascreen.com/ > (9645) C(=O)(NC1CCN(CC1)c1ncccc1Cl)C > (9645) N-[1-(3-chloro-2-pyridyl)-4-piperidyl]acetamide > (9645) 4 > (9645) 4 > (9645) 1 > (9645) -3.73228025436401 > (9645) 2.2944757938385 > (9645) 1 > (9645) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6000 -2.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -3.2500 0.0000 N 0 0 0 0 0 0 -0.8700 -2.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 O 0 0 0 0 0 0 0.8700 1.2500 0.0000 N 0 0 0 0 0 0 1.7300 1.7500 0.0000 C 0 0 0 0 0 0 1.7300 2.7500 0.0000 C 0 0 0 0 0 0 2.6000 3.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (9646) ST094930 > (9646) C10H20N2O2 > (9646) 200.28108215332 > (9646) > (9646) 121 > (9646) F > (9646) 7 > (9646) MyriaScreenII > (9646) http://myriascreen.com/ > (9646) C1CNCC(C1)OCC(=O)NCCC > (9646) 2-(3-piperidyloxy)-N-propylacetamide > (9646) 4 > (9646) 4 > (9646) 5 > (9646) -2.81389713287354 > (9646) 3.79253663122654E-02 > (9646) 2 > (9646) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 1.2000 0.0000 0.0000 C 0 0 0 0 0 0 0.6100 -0.8100 0.0000 C 0 0 0 0 0 0 -0.3400 -0.5000 0.0000 C 0 0 0 0 0 0 -0.3400 0.5000 0.0000 C 0 0 0 0 0 0 0.6100 0.8100 0.0000 C 0 0 0 0 0 0 0.9300 1.7600 0.0000 O 0 0 0 0 0 0 -1.2000 1.0000 0.0000 C 0 0 0 0 0 0 -2.0700 0.5000 0.0000 C 0 0 0 0 0 0 -2.0700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.2000 -1.0000 0.0000 C 0 0 0 0 0 0 0.9300 -1.7600 0.0000 O 0 0 0 0 0 0 2.0700 -0.5000 0.0000 O 0 0 0 0 0 0 2.0700 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 11 2 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 M END > (9647) ST094931 > (9647) C9H6O4 > (9647) 178.144241333008 > (9647) > (9647) 121 > (9647) G > (9647) 7 > (9647) MyriaScreenII > (9647) http://myriascreen.com/ > (9647) C1(C(c2ccccc2C1=O)=O)(O)O > (9647) 2,2-dihydroxy-2-hydrocyclopenta[1,2-a]benzene-1,3-dione > (9647) 4 > (9647) 4 > (9647) 2 > (9647) -2.01679873466492 > (9647) -1.63156676292419 > (9647) 4 > (9647) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 16 0 0 0 0 0 0 0 0999 V2000 1.6700 0.3600 0.0000 S 0 0 0 0 0 0 0.8400 1.1000 0.0000 N 0 0 0 0 0 0 -0.1200 0.5400 0.0000 C 0 0 0 0 0 0 0.0900 -0.5400 0.0000 C 0 0 0 0 0 0 -0.8700 -1.1000 0.0000 C 0 0 0 0 0 0 -1.6700 -0.3600 0.0000 C 0 0 0 0 0 0 -1.2400 0.6700 0.0000 C 0 0 0 0 0 0 -0.5900 0.2600 0.0000 C 0 0 0 0 0 0 -0.4300 -0.4800 0.0000 C 0 0 0 0 0 0 -2.4800 0.1100 0.0000 C 0 0 0 0 0 0 -2.2300 -1.1000 0.0000 C 0 0 0 0 0 0 1.2100 -0.6700 0.0000 C 0 0 0 0 0 0 2.2000 1.1000 0.0000 O 0 0 0 0 0 0 2.4800 -0.1100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 13 2 0 1 14 2 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 12 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 10 1 0 6 11 1 0 7 8 1 0 8 9 1 0 M END > (9648) ST094934 > (9648) C10H17NO2S > (9648) 215.316513061523 > (9648) > (9648) 121 > (9648) H > (9648) 7 > (9648) MyriaScreenII > (9648) http://myriascreen.com/ > (9648) S1(NC2C3C(C)(C)C(C2C1)CC3)(=O)=O > (9648) 10,10-dimethyl-4-thia-3-azatricyclo[5.2.1.0<2,6>]decane-4,4-dione > (9648) 3 > (9648) 4 > (9648) 0 > (9648) -3.85951161384583 > (9648) 3.33102917671204 > (9648) 2 > (9648) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 0.4400 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 2.1600 -0.5000 0.0000 C 0 0 0 0 0 0 2.1600 0.5000 0.0000 C 0 0 0 0 0 0 1.2900 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 3.0300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 M END > (9649) ST094935 > (9649) C13H13N > (9649) 183.252960205078 > (9649) > (9649) 121 > (9649) A > (9649) 8 > (9649) MyriaScreenII > (9649) http://myriascreen.com/ > (9649) c1ccc(Nc2ccc(cc2)C)cc1 > (9649) (4-methylphenyl)phenylamine > (9649) 1 > (9649) 4 > (9649) 0 > (9649) -4.14787149429321 > (9649) 4.20256662368774 > (9649) 0 > (9649) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.4600 -1.0000 0.0000 C 0 0 0 0 0 0 1.4100 -1.3100 0.0000 N 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 1.4100 0.3100 0.0000 N 0 0 0 0 0 0 0.4600 0.0000 0.0000 C 0 0 0 0 0 0 -0.4100 0.5000 0.0000 C 0 0 0 0 0 0 -1.2700 0.0000 0.0000 N 0 0 0 0 0 0 -1.2700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4100 -1.5000 0.0000 N 0 0 0 0 0 0 -2.1400 -1.5000 0.0000 S 0 0 0 0 0 0 -3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4100 1.5000 0.0000 O 0 0 0 0 0 0 3.0000 -0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 2 0 3 4 1 0 3 13 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 12 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 M END > (9650) ST094938 > (9650) C6H6N4O2S > (9650) 198.20539855957 > (9650) > (9650) 121 > (9650) B > (9650) 8 > (9650) MyriaScreenII > (9650) http://myriascreen.com/ > (9650) c12nc(O)[nH]c1c(nc(n2)SC)O > (9650) 2-methylthiopurine-6,8-diol > (9650) 6 > (9650) 4 > (9650) 3 > (9650) -1.94481134414673 > (9650) -1.86624765396118 > (9650) 2 > (9650) 3 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4400 -1.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 F 0 0 0 0 0 0 -2.1700 -1.4900 0.0000 O 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 1.3100 1.5000 0.0000 O 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 1 0 9 10 2 0 9 11 1 0 M END > (9651) ST094939 > (9651) C8H7FO2 > (9651) 154.140777587891 > (9651) > (9651) 121 > (9651) C > (9651) 8 > (9651) MyriaScreenII > (9651) http://myriascreen.com/ > (9651) c1(ccc(cc1F)O)C(=O)C > (9651) 1-acetyl-2-fluoro-4-hydroxybenzene > (9651) 2 > (9651) 4 > (9651) 2 > (9651) -2.83638501167297 > (9651) 1.26902532577515 > (9651) 2 > (9651) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 -0.8600 -0.7800 0.0000 S 0 0 0 0 0 0 -0.0500 -0.2000 0.0000 C 0 0 0 0 0 0 -0.3600 0.7600 0.0000 N 0 0 0 0 0 0 -1.3600 0.7600 0.0000 C 0 0 0 0 0 0 -1.6700 -0.2000 0.0000 C 0 0 0 0 0 0 -2.5300 -0.7000 0.0000 Cl 0 0 0 0 0 0 0.8100 -0.7000 0.0000 N 0 0 0 0 0 0 1.6800 -0.2100 0.0000 C 0 0 0 0 0 0 1.6900 0.7800 0.0000 O 0 0 0 0 0 0 2.5300 -0.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > (9652) ST094941 > (9652) C5H5ClN2OS > (9652) 176.626281738281 > (9652) > (9652) 121 > (9652) D > (9652) 8 > (9652) MyriaScreenII > (9652) http://myriascreen.com/ > (9652) s1c(cnc1NC(=O)C)Cl > (9652) N-(5-chloro-1,3-thiazol-2-yl)acetamide > (9652) 3 > (9652) 4 > (9652) 0 > (9652) -2.58777236938477 > (9652) 7.36487209796906E-02 > (9652) 1 > (9652) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 N 0 0 0 0 0 0 2.1700 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 S 0 0 0 0 0 0 3.0300 1.0000 0.0000 O 0 0 0 0 0 0 -2.1600 -1.0000 0.0000 O 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 11 2 0 9 10 1 0 12 13 1 0 M END > (9653) ST094942 > (9653) C9H9NO2S > (9653) 195.242004394531 > (9653) > (9653) 121 > (9653) E > (9653) 8 > (9653) MyriaScreenII > (9653) http://myriascreen.com/ > (9653) c1(cc2c(cc1)NC(CS2)=O)OC > (9653) 7-methoxy-2H,4H-benzo[e]1,4-thiazin-3-one > (9653) 3 > (9653) 4 > (9653) 1 > (9653) -3.43305230140686 > (9653) 2.46896290779114 > (9653) 2 > (9653) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.4300 0.5000 0.0000 S 0 0 0 0 0 0 -0.4300 0.9900 0.0000 C 0 0 0 0 0 0 -1.2900 0.4700 0.0000 C 0 0 0 0 0 0 -2.1700 0.9800 0.0000 C 0 0 0 0 0 0 -3.0400 0.4600 0.0000 C 0 0 0 0 0 0 -3.0400 -0.5200 0.0000 C 0 0 0 0 0 0 -2.1500 -1.0200 0.0000 C 0 0 0 0 0 0 -1.2900 -0.5100 0.0000 C 0 0 0 0 0 0 1.2900 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5300 0.0000 C 0 0 0 0 0 0 3.0400 1.0200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 M END > (9654) ST094943 > (9654) C9H12OS > (9654) 168.259674072266 > (9654) > (9654) 121 > (9654) F > (9654) 8 > (9654) MyriaScreenII > (9654) http://myriascreen.com/ > (9654) S(Cc1ccccc1)CCO > (9654) 2-(phenylmethylthio)ethan-1-ol > (9654) 1 > (9654) 4 > (9654) 4 > (9654) -3.31124186515808 > (9654) 2.0006856918335 > (9654) 1 > (9654) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 2.1600 0.5000 0.0000 O 0 0 0 0 0 0 -2.1600 -1.0000 0.0000 F 0 0 0 0 0 0 -2.1600 1.0000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 M END > (9655) ST094944 > (9655) C7H6ClFO > (9655) 160.575149536133 > (9655) > (9655) 121 > (9655) G > (9655) 8 > (9655) MyriaScreenII > (9655) http://myriascreen.com/ > (9655) c1(c(ccc(c1)CO)F)Cl > (9655) (3-chloro-4-fluorophenyl)methan-1-ol > (9655) 1 > (9655) 4 > (9655) 2 > (9655) -3.11888885498047 > (9655) 2.07048058509827 > (9655) 1 > (9655) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 O 0 0 0 0 0 0 1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 9 10 1 0 11 12 1 0 M END > (9656) ST094954 > (9656) C9H12O3 > (9656) 168.192474365234 > (9656) > (9656) 121 > (9656) H > (9656) 8 > (9656) MyriaScreenII > (9656) http://myriascreen.com/ > (9656) c1(c(ccc(c1)OC)CO)OC > (9656) (2,4-dimethoxyphenyl)methan-1-ol > (9656) 3 > (9656) 4 > (9656) 4 > (9656) -3.05212163925171 > (9656) 1.37765026092529 > (9656) 3 > (9656) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -2.6100 -1.2000 0.0000 C 0 0 0 0 0 0 -1.6100 -1.2000 0.0000 C 0 0 0 0 0 0 -1.3100 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1200 0.3400 0.0000 S 0 0 0 0 0 0 -2.9200 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4400 0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 2.1100 -0.3400 0.0000 S 0 0 0 0 0 0 2.9200 0.2500 0.0000 C 0 0 0 0 0 0 2.6100 1.2000 0.0000 C 0 0 0 0 0 0 1.6100 1.2000 0.0000 C 0 0 0 0 0 0 0.4300 -1.2600 0.0000 O 0 0 0 0 0 0 -0.4300 1.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 1 0 6 14 2 0 7 8 1 0 7 13 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 2 0 11 12 1 0 M END > (9657) ST094955 > (9657) C10H8O2S2 > (9657) 224.304321289063 > (9657) > (9657) 121 > (9657) A > (9657) 9 > (9657) MyriaScreenII > (9657) http://myriascreen.com/ > (9657) c1csc(c1)C(C(c1sccc1)O)=O > (9657) 2-hydroxy-1,2-di(2-thienyl)ethan-1-one > (9657) 2 > (9657) 4 > (9657) 4 > (9657) -3.43368029594421 > (9657) 1.85760283470154 > (9657) 2 > (9657) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -0.4400 -0.0100 0.0000 N 0 0 0 0 0 0 -0.4300 0.9900 0.0000 C 0 0 0 0 0 0 0.4400 1.4800 0.0000 N 0 0 0 0 0 0 1.3000 0.9800 0.0000 C 0 0 0 0 0 0 1.2900 -0.0300 0.0000 O 0 0 0 0 0 0 2.1700 1.4700 0.0000 C 0 0 0 0 0 0 -1.2900 1.5000 0.0000 C 0 0 0 0 0 0 -2.1600 1.0100 0.0000 C 0 0 0 0 0 0 -2.1700 0.0100 0.0000 N 0 0 0 0 0 0 -1.3100 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3200 -1.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 10 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 M END > (9658) ST094959 > (9658) C6H7N3O2 > (9658) 153.140594482422 > (9658) > (9658) 121 > (9658) B > (9658) 9 > (9658) MyriaScreenII > (9658) http://myriascreen.com/ > (9658) n1c(NC(=O)C)ccnc1O > (9658) N-(2-hydroxypyrimidin-4-yl)acetamide > (9658) 5 > (9658) 4 > (9658) 1 > (9658) -1.96548569202423 > (9658) -1.56034576892853 > (9658) 2 > (9658) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -1.5200 1.0300 0.0000 C 0 0 0 0 0 0 -2.3900 1.5100 0.0000 C 0 0 0 0 0 0 -0.5200 1.0300 0.0000 C 0 0 0 0 0 0 -0.2100 0.0800 0.0000 N 0 0 0 0 0 0 -1.0200 -0.5200 0.0000 C 0 0 0 0 0 0 -1.8300 0.0800 0.0000 O 0 0 0 0 0 0 -1.0200 -1.5100 0.0000 O 0 0 0 0 0 0 0.6500 -0.4300 0.0000 C 0 0 0 0 0 0 1.5200 0.0800 0.0000 C 0 0 0 0 0 0 2.3900 -0.4300 0.0000 O 0 0 0 0 0 0 1.5000 1.0700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 6 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 1 0 9 10 1 0 9 11 1 0 M END > (9659) ST094964 > (9659) C7H13NO3 > (9659) 159.185165405273 > (9659) > (9659) 121 > (9659) C > (9659) 9 > (9659) MyriaScreenII > (9659) http://myriascreen.com/ > (9659) CC1CN(C(=O)O1)CC(O)C > (9659) 3-(2-hydroxypropyl)-5-methyl-1,3-oxazolidin-2-one > (9659) 4 > (9659) 4 > (9659) 3 > (9659) -2.77709794044495 > (9659) 0.636681258678436 > (9659) 3 > (9659) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -3.6300 0.1400 0.0000 C 0 0 0 0 0 0 -3.6300 -0.8700 0.0000 C 0 0 0 0 0 0 -2.7700 -1.3700 0.0000 C 0 0 0 0 0 0 -1.9000 -0.8700 0.0000 C 0 0 0 0 0 0 -1.9000 0.1400 0.0000 C 0 0 0 0 0 0 -2.7700 0.6400 0.0000 C 0 0 0 0 0 0 -0.9400 0.4500 0.0000 S 0 0 0 0 0 0 -0.3500 -0.3600 0.0000 C 0 0 0 0 0 0 -0.9400 -1.1800 0.0000 N 0 0 0 0 0 0 0.6400 -0.3600 0.0000 C 0 0 0 0 0 0 1.1400 -1.2200 0.0000 C 0 0 0 0 0 0 2.1400 -1.2200 0.0000 C 0 0 0 0 0 0 2.6400 -0.3600 0.0000 C 0 0 0 0 0 0 2.1400 0.5100 0.0000 C 0 0 0 0 0 0 1.1400 0.5000 0.0000 C 0 0 0 0 0 0 0.6400 1.3700 0.0000 O 0 0 0 0 0 0 3.6300 -0.3600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 1 0 M END > (9660) ST094969 > (9660) C14H11NOS > (9660) 241.3134765625 > (9660) > (9660) 121 > (9660) D > (9660) 9 > (9660) MyriaScreenII > (9660) http://myriascreen.com/ > (9660) c1cc2sc(nc2cc1)c1c(cc(cc1)C)O > (9660) 2-benzothiazol-2-yl-5-methylphenol > (9660) 2 > (9660) 4 > (9660) 2 > (9660) -4.43296480178833 > (9660) 4.61184787750244 > (9660) 1 > (9660) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 1.2700 -0.0100 0.0000 C 0 0 0 0 0 0 2.1500 -0.5200 0.0000 C 0 0 0 0 0 0 2.1500 -1.5100 0.0000 O 0 0 0 0 0 0 3.0100 0.0100 0.0000 C 0 0 0 0 0 0 1.2700 0.9800 0.0000 C 0 0 0 0 0 0 0.4100 1.4800 0.0000 C 0 0 0 0 0 0 -0.4400 0.9800 0.0000 C 0 0 0 0 0 0 -0.4400 -0.0100 0.0000 C 0 0 0 0 0 0 0.4100 -0.5200 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5200 0.0000 O 0 0 0 0 0 0 -2.1500 0.0100 0.0000 C 0 0 0 0 0 0 -2.1500 1.0000 0.0000 O 0 0 0 0 0 0 -3.0100 -0.5000 0.0000 C 0 0 0 0 0 0 2.1500 1.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 2 0 2 4 1 0 5 6 1 0 5 14 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > (9661) ST094970 > (9661) C10H10O4 > (9661) 194.186996459961 > (9661) > (9661) 121 > (9661) E > (9661) 9 > (9661) MyriaScreenII > (9661) http://myriascreen.com/ > (9661) c1(C(=O)C)c(ccc(c1)OC(=O)C)O > (9661) 3-acetyl-4-hydroxyphenyl acetate > (9661) 4 > (9661) 4 > (9661) 4 > (9661) -3.17100429534912 > (9661) 1.58985435962677 > (9661) 4 > (9661) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 0.4300 -0.2400 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4400 -1.7300 0.0000 C 0 0 0 0 0 0 -1.3200 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3200 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4400 0.2900 0.0000 C 0 0 0 0 0 0 -0.4400 1.2800 0.0000 O 0 0 0 0 0 0 -1.3200 1.7500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 O 0 0 0 0 0 0 -3.0400 -1.2600 0.0000 C 0 0 0 0 0 0 1.2800 -1.7500 0.0000 O 0 0 0 0 0 0 1.3000 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.2500 0.0000 O 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 3.0400 0.2300 0.0000 O 0 0 0 0 0 0 3.0400 1.2300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 10 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 M END > (9662) ST094971 > (9662) C11H14O5 > (9662) 226.229156494141 > (9662) > (9662) 121 > (9662) F > (9662) 9 > (9662) MyriaScreenII > (9662) http://myriascreen.com/ > (9662) c1(c(cc(OC)cc1OC)O)C(=O)COC > (9662) 1-(2-hydroxy-4,6-dimethoxyphenyl)-2-methoxyethan-1-one > (9662) 5 > (9662) 4 > (9662) 6 > (9662) -2.92706799507141 > (9662) 0.260173946619034 > (9662) 5 > (9662) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.1600 -0.0100 0.0000 C 0 0 0 0 0 0 0.7000 -0.5100 0.0000 C 0 0 0 0 0 0 1.5700 -0.0100 0.0000 C 0 0 0 0 0 0 1.5700 0.9800 0.0000 C 0 0 0 0 0 0 0.7000 1.4800 0.0000 O 0 0 0 0 0 0 -0.1600 0.9800 0.0000 C 0 0 0 0 0 0 -1.0000 1.4800 0.0000 C 0 0 0 0 0 0 -1.8700 0.9800 0.0000 C 0 0 0 0 0 0 -1.8700 -0.0100 0.0000 C 0 0 0 0 0 0 -1.0000 -0.5100 0.0000 C 0 0 0 0 0 0 -2.7600 -0.5400 0.0000 C 0 0 0 0 0 0 -2.7300 1.4800 0.0000 C 0 0 0 0 0 0 2.4600 1.5100 0.0000 O 0 0 0 0 0 0 0.7000 -1.5100 0.0000 O 0 0 0 0 0 0 2.7600 -0.3500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 2 0 2 14 1 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 M END > (9663) ST094972 > (9663) C11H12O4 > (9663) 208.213882446289 > (9663) > (9663) 121 > (9663) G > (9663) 9 > (9663) MyriaScreenII > (9663) http://myriascreen.com/ > (9663) c12c(cc(oc1cc(c(c2)C)C)=O)O.O > (9663) 4-hydroxy-6,7-dimethylchromen-2-one, hydrate > (9663) 4 > (9663) 4 > (9663) 1 > (9663) -3.02406477928162 > (9663) 1.04477095603943 > (9663) 4 > (9663) 3 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -1.2900 1.0100 0.0000 C 0 0 0 0 0 0 -1.3000 0.0100 0.0000 C 0 0 0 0 0 0 -0.4400 -0.5000 0.0000 C 0 0 0 0 0 0 0.4400 0.0000 0.0000 C 0 0 0 0 0 0 0.4400 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5100 0.0000 C 0 0 0 0 0 0 1.3100 1.4900 0.0000 O 0 0 0 0 0 0 1.3000 -0.5100 0.0000 C 0 0 0 0 0 0 2.1700 -0.0100 0.0000 O 0 0 0 0 0 0 3.0300 -0.5200 0.0000 C 0 0 0 0 0 0 1.2900 -1.5100 0.0000 O 0 0 0 0 0 0 -2.1600 -0.4900 0.0000 C 0 0 0 0 0 0 -3.0300 0.0100 0.0000 C 0 0 0 0 0 0 -2.1700 -1.4900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 12 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 8 11 2 0 9 10 1 0 12 13 1 0 12 14 2 0 M END > (9664) ST094979 > (9664) C10H10O4 > (9664) 194.186996459961 > (9664) > (9664) 121 > (9664) H > (9664) 9 > (9664) MyriaScreenII > (9664) http://myriascreen.com/ > (9664) c1cc(c(C(OC)=O)cc1C(C)=O)O > (9664) methyl 5-acetyl-2-hydroxybenzoate > (9664) 4 > (9664) 4 > (9664) 4 > (9664) -3.2263400554657 > (9664) 1.72294199466705 > (9664) 4 > (9664) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 0.0900 -0.5600 0.0000 C 0 0 0 0 0 0 0.0800 0.4200 0.0000 C 0 0 0 0 0 0 -0.7600 0.9000 0.0000 C 0 0 0 0 0 0 -1.6100 0.4100 0.0000 C 0 0 0 0 0 0 -1.6000 -0.5700 0.0000 C 0 0 0 0 0 0 -0.7600 -1.0600 0.0000 C 0 0 0 0 0 0 -0.7600 -2.0300 0.0000 O 0 0 0 0 0 0 -0.7700 1.8800 0.0000 C 0 0 0 0 0 0 -1.7200 2.6100 0.0000 O 0 0 0 0 0 0 0.0700 2.3700 0.0000 C 0 0 0 0 0 0 0.9200 1.8800 0.0000 C 0 0 0 0 0 0 0.9300 0.9100 0.0000 O 0 0 0 0 0 0 0.9400 -1.0500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 2 0 8 10 1 0 10 11 1 0 M END > (9665) ST094980 > (9665) C10H12O3 > (9665) 180.203475952148 > (9665) > (9665) 121 > (9665) A > (9665) 10 > (9665) MyriaScreenII > (9665) http://myriascreen.com/ > (9665) c1(c(O)ccc(C(=O)CC)c1O)C > (9665) 1-(2,4-dihydroxy-3-methylphenyl)propan-1-one > (9665) 3 > (9665) 4 > (9665) 4 > (9665) -3.11190128326416 > (9665) 1.66846346855164 > (9665) 3 > (9665) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 0.2200 -2.6200 0.0000 C 0 0 0 0 0 0 -0.1000 -1.6500 0.0000 C 0 0 0 0 0 0 0.8800 -1.3300 0.0000 N 0 0 0 0 0 0 1.5300 -1.9800 0.0000 C 0 0 0 0 0 0 1.8500 -2.9500 0.0000 C 0 0 0 0 0 0 1.2000 -2.3000 0.0000 C 0 0 0 0 0 0 1.5300 -1.3300 0.0000 C 0 0 0 0 0 0 1.2100 -0.3500 0.0000 C 0 0 0 0 0 0 -0.1500 -0.7300 0.0000 C 0 0 0 0 0 0 -0.4400 0.2600 0.0000 O 0 0 0 0 0 0 0.5500 -3.6000 0.0000 O 0 0 0 0 0 0 -0.7500 -2.9400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 8 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 M END > (9666) ST094981 > (9666) C8H15NO3 > (9666) 173.212036132813 > (9666) HCl, 2H2O > (9666) 121 > (9666) B > (9666) 10 > (9666) MyriaScreenII > (9666) http://myriascreen.com/ > (9666) C1(C(N2CCC1CC2)CO)(O)O > (9666) 2-(hydroxymethyl)quinuclidine-3,3-diol > (9666) 4 > (9666) 4 > (9666) 4 > (9666) -2.00625538825989 > (9666) -1.47619819641113 > (9666) 3 > (9666) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 O 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 O 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 N 0 0 0 0 0 0 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -1.7500 0.0000 C 0 0 0 0 0 0 0.8700 -1.7500 0.0000 N 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 O 0 0 0 0 0 0 1.7300 1.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 8 1 0 1 13 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 1 0 11 13 2 0 14 15 2 0 14 16 1 0 M END > (9667) ST095101 > (9667) C9H7N3O4 > (9667) 221.172393798828 > (9667) FREE > (9667) 121 > (9667) C > (9667) 10 > (9667) MyriaScreenII > (9667) http://myriascreen.com/ > (9667) c12c(c([nH]c([nH]2)=O)=O)c(cc(n1)C)C(O)=O > (9667) 7-methyl-2,4-dioxo-1,3-dihydropyridino[2,3-d]pyrimidine-5-carboxylic acid > (9667) 7 > (9667) 4 > (9667) 2 > (9667) -2.27228164672852 > (9667) -1.00723803043365 > (9667) 4 > (9667) 3 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.4600 0.2300 0.0000 C 0 0 0 0 0 0 -0.4600 1.1500 0.0000 C 0 0 0 0 0 0 0.4600 1.6000 0.0000 C 0 0 0 0 0 0 1.3800 1.1500 0.0000 O 0 0 0 0 0 0 -1.3800 1.6000 0.0000 C 0 0 0 0 0 0 -2.2900 1.1500 0.0000 C 0 0 0 0 0 0 -2.2900 0.2300 0.0000 C 0 0 0 0 0 0 -1.3800 -0.2300 0.0000 C 0 0 0 0 0 0 -1.3800 -1.1500 0.0000 O 0 0 0 0 0 0 -0.4600 -1.6000 0.0000 C 0 0 0 0 0 0 0.4600 -0.2300 0.0000 O 0 0 0 0 0 0 1.3800 0.2300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 8 1 0 1 11 1 0 2 3 1 0 2 5 1 0 3 4 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 11 12 1 0 M END > (9668) ST095102 > (9668) C9H12O3 > (9668) 168.192474365234 > (9668) > (9668) 121 > (9668) D > (9668) 10 > (9668) MyriaScreenII > (9668) http://myriascreen.com/ > (9668) c1(c(CO)cccc1OC)OC > (9668) (2,3-dimethoxyphenyl)methan-1-ol > (9668) 3 > (9668) 4 > (9668) 4 > (9668) -3.00081896781921 > (9668) 1.25152146816254 > (9668) 3 > (9668) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -3.9200 -0.2600 0.0000 N 0 0 0 0 0 0 -3.9100 -1.2600 0.0000 C 0 0 0 0 0 0 -3.0400 -1.7500 0.0000 N 0 0 0 0 0 0 -2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1800 -0.2500 0.0000 C 0 0 0 0 0 0 -3.0500 0.2500 0.0000 C 0 0 0 0 0 0 -3.0600 1.2500 0.0000 O 0 0 0 0 0 0 -2.2000 1.7500 0.0000 C 0 0 0 0 0 0 -1.2300 0.0700 0.0000 N 0 0 0 0 0 0 -0.6400 -0.7300 0.0000 C 0 0 0 0 0 0 -1.2200 -1.5500 0.0000 N 0 0 0 0 0 0 3.0500 -0.8700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 1 0 9 10 2 0 10 11 1 0 M END > (9669) ST095103 > (9669) C6H8N4O2 > (9669) 168.1552734375 > (9669) > (9669) 121 > (9669) E > (9669) 10 > (9669) MyriaScreenII > (9669) http://myriascreen.com/ > (9669) n1cnc2c(nc[nH]2)c1OC.O > (9669) 6-methoxypurine, oxamethane > (9669) 6 > (9669) 4 > (9669) 1 > (9669) -1.8900933265686 > (9669) -2.09065270423889 > (9669) 2 > (9669) 3 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -1.7500 -0.8700 0.0000 C 0 0 0 0 0 0 -2.7500 -0.8700 0.0000 C 0 0 0 0 0 0 -3.2500 -1.7300 0.0000 C 0 0 0 0 0 0 -2.7500 -2.6000 0.0000 C 0 0 0 0 0 0 -1.7500 -2.6000 0.0000 C 0 0 0 0 0 0 -1.2500 -1.7300 0.0000 C 0 0 0 0 0 0 -1.2500 0.0000 0.0000 C 0 0 0 0 0 0 -0.2500 0.0000 0.0000 O 0 0 0 0 0 0 0.2500 0.8700 0.0000 C 0 0 0 0 0 0 -0.2500 1.7300 0.0000 O 0 0 0 0 0 0 1.2500 0.8700 0.0000 N 0 0 0 0 0 0 1.7500 0.0000 0.0000 C 0 0 0 0 0 0 2.7500 0.0000 0.0000 C 0 0 0 0 0 0 3.2500 0.8700 0.0000 N 0 0 0 0 0 0 2.7500 1.7300 0.0000 C 0 0 0 0 0 0 1.7500 1.7300 0.0000 C 0 0 0 0 0 0 3.2500 2.6000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 7 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 M END > (9670) ST095106 > (9670) C12H14N2O3 > (9670) 234.254837036133 > (9670) > (9670) 121 > (9670) F > (9670) 10 > (9670) MyriaScreenII > (9670) http://myriascreen.com/ > (9670) c1(ccccc1)COC(=O)N1CCNC(C1)=O > (9670) phenylmethyl 3-oxopiperazinecarboxylate > (9670) 5 > (9670) 4 > (9670) 2 > (9670) -3.43412971496582 > (9670) 1.55977821350098 > (9670) 3 > (9670) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 29 0 0 0 0 0 0 0 0999 V2000 -0.3400 0.0900 0.0000 C 0 0 0 0 0 0 0.4800 0.6800 0.0000 C 0 0 0 0 0 0 0.1700 1.6200 0.0000 C 0 0 0 0 0 0 0.8300 2.3700 0.0000 N 0 0 0 0 0 0 1.8200 2.1600 0.0000 C 0 0 0 0 0 0 2.1300 1.2000 0.0000 C 0 0 0 0 0 0 1.4500 0.4700 0.0000 C 0 0 0 0 0 0 3.1100 0.9800 0.0000 C 0 0 0 0 0 0 3.7800 1.7100 0.0000 C 0 0 0 0 0 0 3.4900 2.6800 0.0000 C 0 0 0 0 0 0 2.5000 2.9000 0.0000 C 0 0 0 0 0 0 -0.8500 1.6200 0.0000 C 0 0 0 0 0 0 -1.1500 0.6500 0.0000 C 0 0 0 0 0 0 -2.1300 0.4400 0.0000 C 0 0 0 0 0 0 -2.8000 1.2000 0.0000 C 0 0 0 0 0 0 -2.5000 2.1300 0.0000 C 0 0 0 0 0 0 -1.5200 2.3500 0.0000 C 0 0 0 0 0 0 -3.7800 1.0100 0.0000 C 0 0 0 0 0 0 -0.3400 -0.9100 0.0000 C 0 0 0 0 0 0 0.5200 -1.4100 0.0000 C 0 0 0 0 0 0 1.3600 -0.9100 0.0000 C 0 0 0 0 0 0 2.2500 -1.4100 0.0000 C 0 0 0 0 0 0 2.2600 -2.3900 0.0000 N 0 0 0 0 0 0 1.4000 -2.9000 0.0000 C 0 0 0 0 0 0 0.5400 -2.4100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 19 2 0 2 3 1 0 2 7 2 0 3 4 2 0 3 12 1 0 4 5 1 0 5 6 2 0 5 11 1 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 15 18 1 0 16 17 1 0 19 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (9671) ST095110 > (9671) C23H16N2 > (9671) 320.393524169922 > (9671) > (9671) 121 > (9671) G > (9671) 10 > (9671) MyriaScreenII > (9671) http://myriascreen.com/ > (9671) C1(/c2c(nc3c(c2)cccc3)c2c1cc(cc2)C)=C/c1ccncc1 > (9671) 8-methyl-10-(4-pyridylmethylene)indeno[3,2-b]quinoline > (9671) 2 > (9671) 4 > (9671) 0 > (9671) -5.46097660064697 > (9671) 5.90400648117065 > (9671) 0 > (9671) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.5000 -1.4800 0.0000 N 0 0 0 0 0 0 -0.7000 -0.8600 0.0000 C 0 0 0 0 0 0 -1.0000 0.0800 0.0000 C 0 0 0 0 0 0 -2.0300 0.0800 0.0000 C 0 0 0 0 0 0 -2.3300 -0.9100 0.0000 C 0 0 0 0 0 0 -3.3100 -1.1000 0.0000 C 0 0 0 0 0 0 -4.0000 -0.4200 0.0000 C 0 0 0 0 0 0 -3.7000 0.5800 0.0000 C 0 0 0 0 0 0 -2.7200 0.7800 0.0000 C 0 0 0 0 0 0 -0.3900 0.8800 0.0000 C 0 0 0 0 0 0 0.5800 0.7500 0.0000 C 0 0 0 0 0 0 1.1800 1.5500 0.0000 N 0 0 0 0 0 0 2.1700 1.4000 0.0000 C 0 0 0 0 0 0 2.6100 0.4800 0.0000 C 0 0 0 0 0 0 2.0300 -0.2900 0.0000 C 0 0 0 0 0 0 2.4400 -1.2000 0.0000 C 0 0 0 0 0 0 3.4200 -1.3100 0.0000 C 0 0 0 0 0 0 4.0000 -0.5600 0.0000 C 0 0 0 0 0 0 3.5800 0.3600 0.0000 C 0 0 0 0 0 0 3.8300 -2.2300 0.0000 Cl 0 0 0 0 0 0 1.8600 -2.0300 0.0000 Cl 0 0 0 0 0 0 2.7800 2.2300 0.0000 O 0 0 0 0 0 0 0.2500 -1.1300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 23 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 22 2 0 14 15 1 0 14 19 2 0 15 16 2 0 16 17 1 0 16 21 1 0 17 18 2 0 17 20 1 0 18 19 1 0 M END > (9672) ST095117 > (9672) C18H16Cl2N2O > (9672) 347.243316650391 > (9672) > (9672) 121 > (9672) H > (9672) 10 > (9672) MyriaScreenII > (9672) http://myriascreen.com/ > (9672) [nH]1c(c(CCNC(c2cc(Cl)c(cc2)Cl)=O)c2c1cccc2)C > (9672) (3,4-dichlorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide > (9672) 3 > (9672) 4 > (9672) 4 > (9672) -5.25718879699707 > (9672) 5.93673849105835 > (9672) 1 > (9672) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 0.4500 -0.0300 0.0000 C 0 0 0 0 0 0 0.6700 -1.0200 0.0000 N 0 0 0 0 0 0 1.6700 -1.1200 0.0000 C 0 0 0 0 0 0 2.0900 -0.2000 0.0000 O 0 0 0 0 0 0 1.3300 0.4800 0.0000 C 0 0 0 0 0 0 1.3300 1.5000 0.0000 C 0 0 0 0 0 0 0.4500 2.0000 0.0000 C 0 0 0 0 0 0 -0.4200 1.5000 0.0000 C 0 0 0 0 0 0 -0.4200 0.4800 0.0000 C 0 0 0 0 0 0 -1.3000 -0.0300 0.0000 C 0 0 0 0 0 0 -2.1800 0.4800 0.0000 C 0 0 0 0 0 0 -2.1800 1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 2.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.8200 0.0000 C 0 0 0 0 0 0 2.1800 -2.0000 0.0000 O 0 0 0 0 0 0 0.1600 -1.8900 0.0000 C 0 0 0 0 0 0 0.3200 0.8200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 1 17 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 15 2 0 4 5 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 M END > (9673) ST095136 > (9673) C14H17NO2 > (9673) 231.294525146484 > (9673) > (9673) 121 > (9673) A > (9673) 11 > (9673) MyriaScreenII > (9673) http://myriascreen.com/ > (9673) C1(N(C2(C(O1)(CCc1c2cccc1)C)C)C)=O > (9673) 1,3a,9b-trimethyl-1,4,5,3a,9b-pentahydrobenzo[e]benzoxazol-2-one > (9673) 3 > (9673) 4 > (9673) 0 > (9673) -4.36592721939087 > (9673) 4.3049521446228 > (9673) 2 > (9673) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.4500 1.5900 0.0000 C 0 0 0 0 0 0 -0.4200 1.0900 0.0000 C 0 0 0 0 0 0 -0.4200 0.0800 0.0000 C 0 0 0 0 0 0 0.4500 -0.4300 0.0000 C 0 0 0 0 0 0 1.3300 0.0800 0.0000 C 0 0 0 0 0 0 1.3300 1.0900 0.0000 C 0 0 0 0 0 0 2.1000 0.6600 0.0000 C 0 0 0 0 0 0 2.0800 -0.6000 0.0000 O 0 0 0 0 0 0 1.6700 -1.5200 0.0000 C 0 0 0 0 0 0 2.1700 -2.4000 0.0000 O 0 0 0 0 0 0 0.6600 -1.4200 0.0000 N 0 0 0 0 0 0 0.0000 -2.0900 0.0000 C 0 0 0 0 0 0 -0.3500 -0.9200 0.0000 C 0 0 0 0 0 0 -1.3000 -0.4300 0.0000 C 0 0 0 0 0 0 -2.1700 0.0800 0.0000 C 0 0 0 0 0 0 -2.1700 1.0900 0.0000 C 0 0 0 0 0 0 -1.3000 1.5900 0.0000 C 0 0 0 0 0 0 -0.1100 2.4000 0.0000 C 0 0 0 0 0 0 1.1100 2.3300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 18 1 0 1 19 1 0 2 3 2 0 2 17 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 11 1 0 4 13 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (9674) ST095140 > (9674) C16H21NO2 > (9674) 259.348266601563 > (9674) > (9674) 121 > (9674) B > (9674) 11 > (9674) MyriaScreenII > (9674) http://myriascreen.com/ > (9674) C1(c2c(C3(C(C1)(OC(N3C)=O)C)C)cccc2)(C)C > (9674) 1,5,5,3a,9b-pentamethyl-1,4,5,3a,9b-pentahydrobenzo[e]benzoxazol-2-one > (9674) 3 > (9674) 4 > (9674) 0 > (9674) -4.83547639846802 > (9674) 5.32659959793091 > (9674) 2 > (9674) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.8000 -0.2300 0.0000 C 0 0 0 0 0 0 -1.8100 -0.2300 0.0000 C 0 0 0 0 0 0 -2.0500 0.7600 0.0000 C 0 0 0 0 0 0 -2.7500 0.0900 0.0000 C 0 0 0 0 0 0 -2.1200 -1.1800 0.0000 O 0 0 0 0 0 0 -1.2700 -1.7000 0.0000 C 0 0 0 0 0 0 -0.4900 -1.1800 0.0000 N 0 0 0 0 0 0 0.4900 -1.3900 0.0000 N 0 0 0 0 0 0 1.1600 -0.6500 0.0000 C 0 0 0 0 0 0 0.8500 0.3100 0.0000 C 0 0 0 0 0 0 -0.1300 0.5200 0.0000 C 0 0 0 0 0 0 -0.4400 1.4700 0.0000 C 0 0 0 0 0 0 0.2300 2.2200 0.0000 C 0 0 0 0 0 0 1.2100 2.0100 0.0000 C 0 0 0 0 0 0 1.5200 1.0600 0.0000 C 0 0 0 0 0 0 1.9300 2.6700 0.0000 O 0 0 0 0 0 0 1.5100 3.5500 0.0000 C 0 0 0 0 0 0 -1.4500 1.4700 0.0000 O 0 0 0 0 0 0 -1.9500 2.3400 0.0000 C 0 0 0 0 0 0 2.1700 -0.6500 0.0000 O 0 0 0 0 0 0 -1.2700 -2.6700 0.0000 O 0 0 0 0 0 0 -0.6900 0.8400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 11 1 0 1 22 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 6 21 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 20 2 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 18 19 1 0 M END > (9675) ST095141 > (9675) C15H18N2O5 > (9675) 306.318389892578 > (9675) > (9675) 121 > (9675) C > (9675) 11 > (9675) MyriaScreenII > (9675) http://myriascreen.com/ > (9675) C1(OC(C2(N1NC(c1c2c(cc(c1)OC)OC)=O)C)(C)C)=O > (9675) 1,3-dimethoxy-10,10,10a-trimethyl-6,7,10a-trihydro-1,3-oxazolidino[4,3-a]phtha lazine-5,8-dione > (9675) 7 > (9675) 4 > (9675) 2 > (9675) -3.69462060928345 > (9675) 1.62726652622223 > (9675) 5 > (9675) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 2.1500 1.0200 0.0000 C 0 0 0 0 0 0 3.0000 0.5200 0.0000 C 0 0 0 0 0 0 3.8700 1.0200 0.0000 C 0 0 0 0 0 0 4.7400 0.5200 0.0000 C 0 0 0 0 0 0 4.7400 -0.4900 0.0000 C 0 0 0 0 0 0 3.8700 -0.9800 0.0000 C 0 0 0 0 0 0 3.0000 -0.4800 0.0000 C 0 0 0 0 0 0 1.2800 0.5200 0.0000 N 0 0 0 0 0 0 0.4200 1.0200 0.0000 C 0 0 0 0 0 0 -0.4500 0.5200 0.0000 C 0 0 0 0 0 0 -1.3100 1.0200 0.0000 C 0 0 0 0 0 0 -2.1700 0.5200 0.0000 C 0 0 0 0 0 0 -2.1700 -0.4900 0.0000 C 0 0 0 0 0 0 -1.3100 -0.9800 0.0000 N 0 0 0 0 0 0 -0.4500 -0.4800 0.0000 C 0 0 0 0 0 0 -3.0200 -1.0000 0.0000 C 0 0 0 0 0 0 -3.9000 -0.5200 0.0000 C 0 0 0 0 0 0 -4.7400 -1.0300 0.0000 C 0 0 0 0 0 0 -4.7400 -2.0500 0.0000 C 0 0 0 0 0 0 -3.8700 -2.5300 0.0000 C 0 0 0 0 0 0 -3.0200 -2.0000 0.0000 C 0 0 0 0 0 0 -3.0400 1.0200 0.0000 C 0 0 0 0 0 0 0.4200 2.0300 0.0000 C 0 0 0 0 0 0 1.2800 2.5300 0.0000 C 0 0 0 0 0 0 2.1500 2.0300 0.0000 C 0 0 0 0 0 0 3.0200 2.5300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 25 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 23 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 12 22 1 0 13 14 2 0 13 16 1 0 14 15 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 23 24 1 0 24 25 2 0 25 26 1 0 M END > (9676) ST095145 > (9676) C24H24N2 > (9676) 340.468048095703 > (9676) > (9676) 121 > (9676) D > (9676) 11 > (9676) MyriaScreenII > (9676) http://myriascreen.com/ > (9676) c1(C2NC(c3cc(c(c4ccccc4)nc3)C)CC=C2C)ccccc1 > (9676) 3-methyl-5-(5-methyl-6-phenyl(2-1,2,3,6-tetrahydropyridyl))-2-phenylpyridine > (9676) 2 > (9676) 3 > (9676) 1 > (9676) -5.66435480117798 > (9676) 6.55888938903809 > (9676) 0 > (9676) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -1.0700 0.7500 0.0000 N 0 0 0 0 0 0 -2.0300 0.7400 0.0000 C 0 0 0 0 0 0 -2.5400 1.5600 0.0000 C 0 0 0 0 0 0 -3.5100 1.5400 0.0000 C 0 0 0 0 0 0 -3.9700 0.7000 0.0000 C 0 0 0 0 0 0 -3.4700 -0.1300 0.0000 C 0 0 0 0 0 0 -2.5000 -0.1100 0.0000 N 0 0 0 0 0 0 -0.5800 -0.0800 0.0000 C 0 0 0 0 0 0 0.3900 -0.0800 0.0000 N 0 0 0 0 0 0 0.3900 1.5900 0.0000 N 0 0 0 0 0 0 -0.5800 1.5900 0.0000 C 0 0 0 0 0 0 1.0700 -0.7600 0.0000 C 0 0 0 0 0 0 2.0400 -0.7600 0.0000 N 0 0 0 0 0 0 2.5300 -1.5900 0.0000 C 0 0 0 0 0 0 3.4800 -1.5900 0.0000 C 0 0 0 0 0 0 3.9700 -0.7600 0.0000 C 0 0 0 0 0 0 3.4800 0.0800 0.0000 C 0 0 0 0 0 0 2.5200 0.0800 0.0000 C 0 0 0 0 0 0 -1.0600 -0.9200 0.0000 S 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 11 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 8 19 2 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (9677) ST095146 > (9677) C13H17N5S > (9677) 275.377685546875 > (9677) > (9677) 121 > (9677) E > (9677) 11 > (9677) MyriaScreenII > (9677) http://myriascreen.com/ > (9677) n1(c2ccccn2)c(n(CN2CCCCC2)nc1)=S > (9677) 1-(piperidylmethyl)-4-(2-pyridyl)-1,2,4-triazoline-5-thione > (9677) 5 > (9677) 4 > (9677) 1 > (9677) -3.58295583724976 > (9677) 0.809186577796936 > (9677) 0 > (9677) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 7.5100 -2.9900 0.0000 C 0 0 0 0 0 0 7.0300 -3.8800 0.0000 C 0 0 0 0 0 0 7.7300 -4.6000 0.0000 C 0 0 0 0 0 0 8.6100 -4.1700 0.0000 O 0 0 0 0 0 0 8.4700 -3.1700 0.0000 C 0 0 0 0 0 0 9.1800 -2.4200 0.0000 O 0 0 0 0 0 0 7.6000 -5.5900 0.0000 C 0 0 0 0 0 0 6.7100 -6.0300 0.0000 N 0 0 0 0 0 0 6.8500 -7.0400 0.0000 C 0 0 0 0 0 0 7.8200 -7.1800 0.0000 S 0 0 0 0 0 0 8.3000 -6.3100 0.0000 C 0 0 0 0 0 0 6.1500 -7.7600 0.0000 N 0 0 0 0 0 0 6.7500 -4.8400 0.0000 C 0 0 0 0 0 0 7.3400 -2.0100 0.0000 C 0 0 0 0 0 0 8.0800 -1.3700 0.0000 O 0 0 0 0 0 0 9.0300 -1.6900 0.0000 C 0 0 0 0 0 0 9.7900 -2.3200 0.0000 C 0 0 0 0 0 0 7.0000 -1.9000 0.0000 O 0 0 0 0 0 0 6.7600 -2.3500 0.0000 C 0 0 0 0 0 0 5.7900 -2.6600 0.0000 C 0 0 0 0 0 0 4.7900 -2.6300 0.0000 C 0 0 0 0 0 0 3.8100 -2.9300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 1 19 1 0 2 3 1 0 3 4 1 0 3 7 1 0 3 13 1 0 4 5 1 0 5 6 2 0 7 8 1 0 7 11 2 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (9678) ST095148 > (9678) C15H22N2O4S > (9678) 326.416748046875 > (9678) > (9678) 121 > (9678) F > (9678) 11 > (9678) MyriaScreenII > (9678) http://myriascreen.com/ > (9678) C1C(C(OC1(c1nc(N)sc1)C)=O)(C(OCC)=O)CCCC > (9678) ethyl 5-(2-amino(1,3-thiazol-4-yl))-3-butyl-5-methyl-2-oxo-3,4,5-trihydrofuran -3-carboxylate > (9678) 6 > (9678) 4 > (9678) 7 > (9678) -4.2596435546875 > (9678) 3.27240061759949 > (9678) 4 > (9678) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 2.0000 0.9100 0.0000 C 0 0 0 0 0 0 1.5100 0.0100 0.0000 N 0 0 0 0 0 0 0.4900 0.0100 0.0000 C 0 0 0 0 0 0 0.0000 -0.8600 0.0000 C 0 0 0 0 0 0 0.4900 -1.7200 0.0000 N 0 0 0 0 0 0 1.5100 -1.7200 0.0000 C 0 0 0 0 0 0 2.0000 -0.8600 0.0000 C 0 0 0 0 0 0 0.0000 -2.5900 0.0000 C 0 0 0 0 0 0 -0.9900 -2.5900 0.0000 C 0 0 0 0 0 0 -2.0000 -2.5900 0.0000 C 0 0 0 0 0 0 -3.0200 -2.5900 0.0000 C 0 0 0 0 0 0 -3.4800 -3.4900 0.0000 C 0 0 0 0 0 0 -4.5000 -3.4900 0.0000 C 0 0 0 0 0 0 -4.9900 -2.5900 0.0000 C 0 0 0 0 0 0 -4.5000 -1.7200 0.0000 C 0 0 0 0 0 0 -3.5100 -1.7200 0.0000 C 0 0 0 0 0 0 1.5100 1.7900 0.0000 C 0 0 0 0 0 0 0.5200 1.7900 0.0000 C 0 0 0 0 0 0 0.0300 2.6400 0.0000 C 0 0 0 0 0 0 0.5200 3.4900 0.0000 C 0 0 0 0 0 0 1.4800 3.4900 0.0000 C 0 0 0 0 0 0 2.0000 2.6400 0.0000 C 0 0 0 0 0 0 2.9900 0.9100 0.0000 C 0 0 0 0 0 0 3.5100 0.0500 0.0000 C 0 0 0 0 0 0 4.5000 0.0500 0.0000 C 0 0 0 0 0 0 4.9900 0.9100 0.0000 C 0 0 0 0 0 0 4.5000 1.7900 0.0000 C 0 0 0 0 0 0 3.4800 1.7900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 23 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 9 10 3 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 1 0 17 22 2 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (9679) ST095152 > (9679) C26H26N2 > (9679) 366.505920410156 > (9679) 2 HCl > (9679) 121 > (9679) G > (9679) 11 > (9679) MyriaScreenII > (9679) http://myriascreen.com/ > (9679) C(N1CCN(CC#Cc2ccccc2)CC1)(c1ccccc1)c1ccccc1 > (9679) 1-(diphenylmethyl)-4-(3-phenylprop-2-ynyl)piperazine > (9679) 2 > (9679) 3 > (9679) 0 > (9679) -5.85843801498413 > (9679) 6.41363668441772 > (9679) 0 > (9679) 0 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 1.7600 0.8600 0.0000 C 0 0 0 0 0 0 2.7500 0.8600 0.0000 C 0 0 0 0 0 0 0.7400 0.8600 0.0000 C 0 0 0 0 0 0 0.2400 0.0000 0.0000 N 0 0 0 0 0 0 -0.7600 0.0000 0.0000 C 0 0 0 0 0 0 -1.2600 0.8600 0.0000 C 0 0 0 0 0 0 -2.2500 0.8600 0.0000 C 0 0 0 0 0 0 -2.7500 0.0000 0.0000 C 0 0 0 0 0 0 -2.2500 -0.8600 0.0000 C 0 0 0 0 0 0 -1.2600 -0.8600 0.0000 C 0 0 0 0 0 0 1 2 3 0 1 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 M END > (9680) ST095153 > (9680) C9H9N > (9680) 131.177200317383 > (9680) HCl > (9680) 121 > (9680) H > (9680) 11 > (9680) MyriaScreenII > (9680) http://myriascreen.com/ > (9680) C(#C)CNc1ccccc1 > (9680) phenylprop-2-ynylamine > (9680) 1 > (9680) 4 > (9680) 1 > (9680) -3.24590229988098 > (9680) 2.27838158607483 > (9680) 0 > (9680) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -1.0700 -1.0000 0.0000 N 0 0 0 0 0 0 -0.2000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.2000 0.5000 0.0000 C 0 0 0 0 0 0 0.8000 0.5000 0.0000 C 0 0 0 0 0 0 0.8000 1.5000 0.0000 C 0 0 0 0 0 0 1.7900 1.5000 0.0000 C 0 0 0 0 0 0 1.8000 2.5000 0.0000 O 0 0 0 0 0 0 2.8000 2.5000 0.0000 C 0 0 0 0 0 0 -1.9400 -0.5000 0.0000 C 0 0 0 0 0 0 -2.8000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.8000 -2.0000 0.0000 O 0 0 0 0 0 0 -1.9400 -2.5000 0.0000 C 0 0 0 0 0 0 -1.0700 -2.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 13 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (9681) S621447 > (9681) C10H19NO2 > (9681) 185.266403198242 > (9681) > (9681) 122 > (9681) A > (9681) 2 > (9681) MyriaScreenII > (9681) http://myriascreen.com/ > (9681) N1(\C=C\CCCOC)CCOCC1 > (9681) (4E)-1-methoxy-5-morpholin-4-ylpent-4-ene > (9681) 3 > (9681) 4 > (9681) 4 > (9681) -3.22972774505615 > (9681) 1.10640847682953 > (9681) 2 > (9681) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -4.4800 0.5200 0.0000 F 0 0 0 0 0 0 -3.5700 0.5200 0.0000 S 0 0 0 0 0 0 -3.5700 1.3300 0.0000 O 0 0 0 0 0 0 -3.5700 -0.2600 0.0000 O 0 0 0 0 0 0 -2.8600 0.1000 0.0000 C 0 0 0 0 0 0 -2.8600 -0.8100 0.0000 C 0 0 0 0 0 0 -2.0800 -1.2700 0.0000 C 0 0 0 0 0 0 -1.2700 -0.8100 0.0000 C 0 0 0 0 0 0 -0.3600 -1.3300 0.0000 S 0 0 0 0 0 0 0.5200 -0.8100 0.0000 C 0 0 0 0 0 0 0.5200 0.1000 0.0000 N 0 0 0 0 0 0 -1.2700 0.1000 0.0000 C 0 0 0 0 0 0 -2.0800 0.5500 0.0000 C 0 0 0 0 0 0 1.5100 1.0200 0.0000 C 0 0 0 0 0 0 1.1400 -1.1700 0.0000 N 0 0 0 0 0 0 2.5000 -1.1700 0.0000 N 0 0 0 0 0 0 4.4800 -0.1900 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 5 13 2 0 6 7 2 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 1 0 10 15 2 0 11 12 1 0 11 14 1 0 12 13 1 0 15 16 1 0 M END > (9682) S632759 > (9682) C8H9ClFN3O2S2 > (9682) 297.761596679688 > (9682) > (9682) 122 > (9682) B > (9682) 2 > (9682) MyriaScreenII > (9682) http://myriascreen.com/ > (9682) FS(=O)(=O)c1ccc2s\c(n(c2c1)C)=N .Cl > (9682) > (9682) 5 > (9682) 4 > (9682) 1 > (9682) -4.31730699539185 > (9682) 4.45538425445557 > (9682) 2 > (9682) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 1 0 0 0 0 0999 V2000 -2.5400 -1.9700 0.0000 C 0 0 0 0 0 0 -2.5400 -1.0500 0.0000 C 0 0 0 0 0 0 -3.3700 -0.5500 0.0000 C 0 0 0 0 0 0 -4.2000 -1.0500 0.0000 C 0 0 0 0 0 0 -4.2000 -1.9700 0.0000 C 0 0 1 0 0 0 -4.8600 -2.7300 0.0000 H 0 0 0 0 0 0 -3.3700 -2.4700 0.0000 C 0 0 0 0 0 0 -1.7100 -0.5500 0.0000 C 0 0 0 0 0 0 -0.8800 -1.0500 0.0000 C 0 0 0 0 0 0 -0.8800 -1.9700 0.0000 C 0 0 0 0 0 0 -1.7100 -2.4700 0.0000 C 0 0 0 0 0 0 -0.0500 -0.5500 0.0000 C 0 0 0 0 0 0 -0.0500 0.4100 0.0000 C 0 0 0 0 0 0 -0.8800 0.8800 0.0000 C 0 0 0 0 0 0 -1.7100 0.4100 0.0000 C 0 0 0 0 0 0 0.9500 0.9500 0.0000 C 0 0 0 0 0 0 1.9100 0.3800 0.0000 C 0 0 0 0 0 0 1.9100 -0.5500 0.0000 C 0 0 0 0 0 0 0.9500 1.8400 0.0000 C 0 0 0 0 0 0 1.7800 2.3400 0.0000 C 0 0 0 0 0 0 1.7300 3.3100 0.0000 C 0 0 0 0 0 0 0.9400 3.7300 0.0000 C 0 0 0 0 0 0 1.4400 4.6600 0.0000 C 0 0 0 0 0 0 2.1100 4.8700 0.0000 C 0 0 0 0 0 0 1.1900 5.4000 0.0000 C 0 0 0 0 0 0 0.4400 3.9900 0.0000 C 0 0 0 0 0 0 -0.3800 2.4700 0.0000 C 0 0 0 0 0 0 -0.0500 1.2100 0.0000 C 0 0 0 0 0 0 -2.5400 -0.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 5 1 1 0 1 7 1 0 1 11 1 0 2 3 1 0 2 8 1 0 2 29 1 0 3 4 1 0 5 4 1 0 5 6 1 6 5 7 1 0 8 9 1 0 8 15 1 0 9 10 1 0 9 12 2 0 10 11 2 0 12 13 1 0 12 18 1 0 13 14 1 0 13 16 1 0 13 28 1 0 14 15 1 0 16 17 1 0 16 19 1 0 17 18 1 0 19 20 1 0 19 27 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 26 1 0 23 24 1 0 23 25 1 0 M END > (9683) S637424 > (9683) C28H42 > (9683) 378.641479492188 > (9683) > (9683) 122 > (9683) C > (9683) 2 > (9683) MyriaScreenII > (9683) http://myriascreen.com/ > (9683) C1C23C(CC[C@H]13)(C1CCC3(C(CCC3=C1C=C2)C(\C=C/C(C(C)C)C)C)C)C > (9683) (7S,5R)-14-((2Z)-1,4,5-trimethylhex-2-enyl)-2,15-dimethylpentacyclo[8.7.0.0<2, 7>.0<5,7>.0<11,15>]heptadeca-8,10-diene > (9683) 0 > (9683) 3 > (9683) 4 > (9683) -7.74312305450439 > (9683) 12.4296197891235 > (9683) 0 > (9683) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 1 0 0 0 0 0999 V2000 -1.4200 -0.0900 0.0000 O 0 0 0 0 0 0 -0.4900 -0.0900 0.0000 C 0 0 1 0 0 0 0.1600 -0.0900 0.0000 H 0 0 0 0 0 0 -0.0200 -0.9000 0.0000 C 0 0 0 0 0 0 0.9200 -0.9000 0.0000 C 0 0 0 0 0 0 1.3800 -0.0900 0.0000 C 0 0 0 0 0 0 0.9200 0.7200 0.0000 O 0 0 0 0 0 0 -0.0200 0.7200 0.0000 C 0 0 0 0 0 0 0.4200 1.8000 0.0000 C 0 0 0 0 0 0 1.9200 1.2900 0.0000 O 0 0 0 0 0 0 1.4200 -1.6500 0.0000 O 0 0 0 0 0 0 2.3500 -1.6500 0.0000 C 0 0 0 0 0 0 2.3500 -0.7200 0.0000 O 0 0 0 0 0 0 3.2900 -1.6500 0.0000 C 0 0 0 0 0 0 -0.2600 -1.8000 0.0000 O 0 0 0 0 0 0 -1.1900 -1.8000 0.0000 C 0 0 0 0 0 0 -1.1900 -0.8600 0.0000 O 0 0 0 0 0 0 -2.1300 -1.8000 0.0000 C 0 0 0 0 0 0 -2.3500 -0.0900 0.0000 C 0 0 0 0 0 0 -2.3500 0.8500 0.0000 O 0 0 0 0 0 0 -3.2900 -0.0900 0.0000 C 0 0 0 0 0 0 2 1 1 0 1 19 1 0 2 3 1 1 2 4 1 0 2 8 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 11 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 2 0 12 14 1 0 15 16 1 0 16 17 2 0 16 18 1 0 19 20 2 0 19 21 1 0 M END > (9684) S641200 > (9684) C12H16O8 > (9684) 288.254241943359 > (9684) > (9684) 122 > (9684) D > (9684) 2 > (9684) MyriaScreenII > (9684) http://myriascreen.com/ > (9684) O([C@H]1C(C(C2OC1CO2)OC(=O)C)OC(=O)C)C(=O)C > (9684) (3S,1R,2R,4R,5R)-3,4-diacetyloxy-7,8-dioxabicyclo[3.2.1]oct-2-yl acetate > (9684) 8 > (9684) 4 > (9684) 3 > (9684) -2.92309069633484 > (9684) -0.709167778491974 > (9684) 8 > (9684) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -1.1000 1.3700 0.0000 C 0 0 0 0 0 0 -0.1500 1.0600 0.0000 C 0 0 0 0 0 0 0.4300 1.8700 0.0000 C 0 0 0 0 0 0 -0.1500 2.6800 0.0000 N 0 0 0 0 0 0 -1.1000 2.3700 0.0000 C 0 0 0 0 0 0 -1.9600 2.8700 0.0000 C 0 0 0 0 0 0 -2.8300 2.3700 0.0000 C 0 0 0 0 0 0 -2.8300 1.3700 0.0000 C 0 0 0 0 0 0 -1.9600 0.8700 0.0000 C 0 0 0 0 0 0 0.1100 0.0800 0.0000 C 0 0 0 0 0 0 1.0700 -0.1800 0.0000 C 0 0 0 0 0 0 1.3300 -1.1400 0.0000 C 0 0 0 0 0 0 0.8300 -2.0100 0.0000 C 0 0 0 0 0 0 1.3400 -2.8700 0.0000 C 0 0 0 0 0 0 2.3300 -2.8700 0.0000 C 0 0 0 0 0 0 2.8300 -2.0100 0.0000 C 0 0 0 0 0 0 2.3300 -1.1400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (9685) S641766 > (9685) C15H14N2 > (9685) 222.289642333984 > (9685) > (9685) 122 > (9685) E > (9685) 2 > (9685) MyriaScreenII > (9685) http://myriascreen.com/ > (9685) c12c(c[nH]c1cccc2)CCc1ccccn1 > (9685) 3-(2-(2-pyridyl)ethyl)indole > (9685) 2 > (9685) 4 > (9685) 3 > (9685) -4.20261764526367 > (9685) 3.70792102813721 > (9685) 0 > (9685) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.0000 -0.5300 0.0000 O 0 0 0 0 0 0 -1.3800 -0.1700 0.0000 C 0 0 0 0 0 0 -1.3800 0.6600 0.0000 N 0 0 0 0 0 0 0.3700 0.6600 0.0000 C 0 0 0 0 0 0 2.0600 0.6600 0.0000 N 0 0 0 0 0 0 2.0600 -0.1700 0.0000 C 0 0 0 0 0 0 1.2100 -0.6500 0.0000 N 0 0 0 0 0 0 0.3700 -0.1700 0.0000 C 0 0 0 0 0 0 -0.5100 -0.6700 0.0000 N 0 0 0 0 0 0 -0.5100 -1.4200 0.0000 C 0 0 0 0 0 0 1.2100 -1.4000 0.0000 C 0 0 0 0 0 0 2.0600 -1.8900 0.0000 C 0 0 0 0 0 0 2.7200 -0.5500 0.0000 O 0 0 0 0 0 0 2.7800 1.3800 0.0000 C 0 0 0 0 0 0 -1.8100 1.7400 0.0000 C 0 0 0 0 0 0 -2.7800 1.8900 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 9 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 14 1 0 6 7 1 0 6 13 2 0 7 8 1 0 7 11 1 0 8 9 1 0 9 10 1 0 11 12 1 0 15 16 1 0 M END > (9686) S64301 > (9686) C10H18N4O2 > (9686) 226.278686523438 > (9686) > (9686) 122 > (9686) F > (9686) 2 > (9686) MyriaScreenII > (9686) http://myriascreen.com/ > (9686) O=C1N(C2N(C(N(C2N1C)CC)=O)C)CC > (9686) 1,4-diethyl-3,6-dimethyl-1,3,4,6,3a,6a-hexahydro-1,3,4,6-tetraazapentalene-2,5 -dione > (9686) 6 > (9686) 4 > (9686) 2 > (9686) -3.53574442863464 > (9686) 1.600958943367 > (9686) 2 > (9686) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.8500 -0.3900 0.0000 S 0 0 0 0 0 0 -2.0400 0.0700 0.0000 C 0 0 0 0 0 0 -1.2400 -0.3900 0.0000 N 0 0 0 0 0 0 -0.4000 0.1000 0.0000 C 0 0 0 0 0 0 0.4400 -0.3900 0.0000 N 0 0 0 0 0 0 1.2400 0.0700 0.0000 C 0 0 0 0 0 0 1.2400 0.8600 0.0000 N 0 0 0 0 0 0 -0.4000 0.8600 0.0000 C 0 0 0 0 0 0 -2.0400 0.8600 0.0000 N 0 0 0 0 0 0 2.0700 1.6500 0.0000 C 0 0 0 0 0 0 2.0500 -0.3900 0.0000 O 0 0 0 0 0 0 0.4400 -1.1900 0.0000 C 0 0 0 0 0 0 1.2400 -1.6500 0.0000 C 0 0 0 0 0 0 2.0400 -1.1900 0.0000 C 0 0 0 0 0 0 2.8500 -1.6500 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 12 1 0 6 7 1 0 6 11 2 0 7 8 1 0 7 10 1 0 8 9 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (9687) S64344 > (9687) C9H16N4OS > (9687) 228.318405151367 > (9687) > (9687) 122 > (9687) G > (9687) 2 > (9687) MyriaScreenII > (9687) http://myriascreen.com/ > (9687) S=C1NC2N(C(N(C2N1)C)=O)CCCC > (9687) 3-butyl-1-methyl-5-thioxo-1,3,4,6,3a,6a-hexahydro-1,3,4,6-tetraazapentalen-2-o ne > (9687) 5 > (9687) 4 > (9687) 3 > (9687) -3.27136468887329 > (9687) 1.34684586524963 > (9687) 1 > (9687) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 2.1900 2.2700 0.0000 O 0 0 0 0 0 0 1.4000 1.8100 0.0000 C 0 0 0 0 0 0 0.4900 2.3400 0.0000 C 0 0 0 0 0 0 -0.3900 1.8200 0.0000 C 0 0 0 0 0 0 -0.3900 0.7800 0.0000 C 0 0 0 0 0 0 0.4900 0.2700 0.0000 C 0 0 0 0 0 0 0.4900 -0.2700 0.0000 C 0 0 0 0 0 0 -0.3900 -0.7800 0.0000 C 0 0 0 0 0 0 -0.3900 -1.8200 0.0000 C 0 0 0 0 0 0 0.4900 -2.3400 0.0000 C 0 0 0 0 0 0 1.3800 -1.8200 0.0000 C 0 0 0 0 0 0 1.3800 -0.7800 0.0000 C 0 0 0 0 0 0 1.4000 0.7800 0.0000 N 0 0 0 0 0 0 -1.2800 0.2700 0.0000 C 0 0 0 0 0 0 -2.1900 0.7800 0.0000 C 0 0 0 0 0 0 -2.1900 1.8100 0.0000 C 0 0 0 0 0 0 -1.2800 2.3400 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 2 0 4 17 1 0 5 6 1 0 5 14 1 0 6 7 1 0 6 13 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (9688) S656925 > (9688) C15H13NO > (9688) 223.274353027344 > (9688) > (9688) 122 > (9688) H > (9688) 2 > (9688) MyriaScreenII > (9688) http://myriascreen.com/ > (9688) O=C1Cc2c(C(c3ccccc3)N1)cccc2 > (9688) 1-phenyl-1,2,4-trihydroisoquinolin-3-one > (9688) 2 > (9688) 4 > (9688) 0 > (9688) -4.09715843200684 > (9688) 3.69530200958252 > (9688) 1 > (9688) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 0.0900 0.9600 0.0000 C 0 0 0 0 0 0 1.0100 0.6600 0.0000 C 0 0 0 0 0 0 1.2600 -0.2800 0.0000 N 0 0 0 0 0 0 0.0600 -1.4800 0.0000 C 0 0 0 0 0 0 0.5400 -2.3100 0.0000 C 0 0 0 0 0 0 0.0600 -3.1400 0.0000 C 0 0 0 0 0 0 -0.9000 -3.1400 0.0000 N 0 0 0 0 0 0 -1.3800 -2.3100 0.0000 C 0 0 0 0 0 0 -0.9000 -1.4800 0.0000 C 0 0 0 0 0 0 1.5700 1.4400 0.0000 O 0 0 0 0 0 0 1.0100 2.2200 0.0000 C 0 0 0 0 0 0 0.0900 1.9200 0.0000 C 0 0 0 0 0 0 -0.7400 2.4000 0.0000 C 0 0 0 0 0 0 -1.5700 1.9200 0.0000 C 0 0 0 0 0 0 -1.5700 0.9600 0.0000 C 0 0 0 0 0 0 -0.7400 0.4800 0.0000 C 0 0 0 0 0 0 1.2500 3.1400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 16 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M END > (9689) S657549 > (9689) C13H10N2O2 > (9689) 226.234680175781 > (9689) > (9689) 122 > (9689) A > (9689) 3 > (9689) MyriaScreenII > (9689) http://myriascreen.com/ > (9689) c12C(Nc3ccncc3)OC(c1cccc2)=O > (9689) 3-(4-pyridylamino)-3-hydroisobenzofuran-1-one > (9689) 4 > (9689) 4 > (9689) 1 > (9689) -3.45485401153564 > (9689) 1.71617877483368 > (9689) 2 > (9689) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 17 0 0 0 0 0 0 0 0999 V2000 0.8600 -1.8600 0.0000 C 0 0 0 0 0 0 1.8400 -2.0700 0.0000 N 0 0 0 0 0 0 1.9400 -3.0700 0.0000 C 0 0 0 0 0 0 1.0200 -3.4800 0.0000 C 0 0 0 0 0 0 0.3500 -2.7300 0.0000 N 0 0 0 0 0 0 0.3600 -0.9900 0.0000 S 0 0 0 0 0 0 -0.6400 -0.9900 0.0000 C 0 0 0 0 0 0 -0.6400 0.0000 0.0000 C 0 0 0 0 0 0 -1.6400 0.0000 0.0000 C 0 0 0 0 0 0 -1.6400 1.0000 0.0000 C 0 0 0 0 0 0 -2.6400 1.0000 0.0000 S 0 0 0 0 0 0 -3.1300 1.8600 0.0000 C 0 0 0 0 0 0 -4.1300 1.8600 0.0000 N 0 0 0 0 0 0 -4.4400 2.8200 0.0000 C 0 0 0 0 0 0 -3.6300 3.4000 0.0000 C 0 0 0 0 0 0 -2.8200 2.8200 0.0000 N 0 0 0 0 0 0 3.4400 0.1700 0.0000 Br 0 0 0 0 0 0 4.8400 0.1700 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (9690) S658383 > (9690) C10H20Br2N4S2 > (9690) 420.235748291016 > (9690) > (9690) 122 > (9690) B > (9690) 3 > (9690) MyriaScreenII > (9690) http://myriascreen.com/ > (9690) C=1(NCCN1)SCCCCSC=1NCCN1.Br.Br > (9690) 2-(4-(2-imidazolin-2-ylthio)butylthio)-2-imidazoline, bromide, bromide > (9690) 4 > (9690) 4 > (9690) 7 > (9690) -5.0544285774231 > (9690) 5.99524688720703 > (9690) 0 > (9690) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -0.8200 -0.4700 0.0000 C 0 0 0 0 0 0 0.0000 -0.9500 0.0000 C 0 0 0 0 0 0 0.0000 -1.8900 0.0000 C 0 0 0 0 0 0 -1.6400 -1.8900 0.0000 C 0 0 0 0 0 0 -1.6400 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 0.4700 0.0000 C 0 0 0 0 0 0 -1.6400 0.9500 0.0000 C 0 0 0 0 0 0 -2.4600 0.4700 0.0000 N 0 0 0 0 0 0 0.0000 0.9500 0.0000 C 0 0 0 0 0 0 0.8200 0.4700 0.0000 O 0 0 0 0 0 0 1.6400 0.9500 0.0000 C 0 0 0 0 0 0 2.4600 0.4700 0.0000 C 0 0 0 0 0 0 0.0000 1.8900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 6 2 0 2 3 1 0 3 4 1 0 4 5 1 0 6 7 1 0 6 9 1 0 7 8 3 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 1 0 M END > (9691) S660981 > (9691) C10H13NO2 > (9691) 179.218765258789 > (9691) > (9691) 122 > (9691) C > (9691) 3 > (9691) MyriaScreenII > (9691) http://myriascreen.com/ > (9691) C1(/CCCC1)=C(\C#N)C(OCC)=O > (9691) ethyl 2-cyano-2-cyclopentylideneacetate > (9691) 3 > (9691) 4 > (9691) 3 > (9691) -3.44774436950684 > (9691) 2.25049805641174 > (9691) 2 > (9691) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8800 0.2700 0.0000 C 0 0 0 0 0 0 -0.8800 1.1600 0.0000 N 0 0 0 0 0 0 -0.4500 1.9000 0.0000 C 0 0 0 0 0 0 0.5300 1.9000 0.0000 C 0 0 0 0 0 0 1.2300 1.2000 0.0000 N 0 0 0 0 0 0 1.0400 0.2100 0.0000 C 0 0 0 0 0 0 1.7600 -0.5100 0.0000 O 0 0 0 0 0 0 -0.9600 2.7800 0.0000 O 0 0 0 0 0 0 -1.7600 -0.2400 0.0000 C 0 0 0 0 0 0 -1.7600 -1.2600 0.0000 C 0 0 0 0 0 0 -0.8800 -1.7600 0.0000 C 0 0 0 0 0 0 0.0000 -1.2600 0.0000 C 0 0 0 0 0 0 -0.8800 -2.7800 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 7 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 1 0 6 7 1 0 7 8 2 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > (9692) S661791 > (9692) C9H7ClN2O2 > (9692) 210.619552612305 > (9692) > (9692) 122 > (9692) D > (9692) 3 > (9692) MyriaScreenII > (9692) http://myriascreen.com/ > (9692) c12c(NC(=O)CNC1=O)ccc(c2)Cl > (9692) 7-chloro-1H,3H,4H-benzo[f]1,4-diazepine-2,5-dione > (9692) 4 > (9692) 4 > (9692) 0 > (9692) -2.80616617202759 > (9692) 0.505499124526978 > (9692) 2 > (9692) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 1.4300 1.1300 0.0000 S 0 0 0 0 0 0 0.2600 0.4500 0.0000 C 0 0 0 0 0 0 -0.5900 0.9400 0.0000 C 0 0 0 0 0 0 -1.4300 0.4500 0.0000 N 0 0 0 0 0 0 -1.4300 -0.5200 0.0000 C 0 0 0 0 0 0 -0.5900 -1.0100 0.0000 N 0 0 0 0 0 0 0.2600 -0.5200 0.0000 C 0 0 0 0 0 0 1.1000 -1.0100 0.0000 N 0 0 0 0 0 0 -2.2700 -1.0100 0.0000 S 0 0 0 0 0 0 -2.2700 -1.9800 0.0000 C 0 0 0 0 0 0 -0.5900 1.9100 0.0000 N 0 0 0 0 0 0 0.9400 1.9800 0.0000 O 0 0 0 0 0 0 1.9200 0.2900 0.0000 O 0 0 0 0 0 0 2.2700 1.6200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 13 2 0 1 14 2 0 2 3 2 0 2 7 1 0 3 4 1 0 3 11 1 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 2 0 7 8 1 0 9 10 1 0 M END > (9693) S662194 > (9693) C5H8N4O3S2 > (9693) 236.275680541992 > (9693) > (9693) 122 > (9693) E > (9693) 3 > (9693) MyriaScreenII > (9693) http://myriascreen.com/ > (9693) S(c1c(nc(nc1N)SC)N)(O)(=O)=O > (9693) 4,6-diamino-2-methylthiopyrimidine-5-sulfonic acid > (9693) 7 > (9693) 4 > (9693) 1 > (9693) -2.06484079360962 > (9693) -1.71393263339996 > (9693) 3 > (9693) 5 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.8300 -0.1900 0.0000 C 0 0 0 0 0 0 -0.2700 -0.4800 0.0000 C 0 0 0 0 0 0 -0.7400 -1.5200 0.0000 C 0 0 0 0 0 0 -1.8800 -1.4100 0.0000 C 0 0 0 0 0 0 -2.1100 -0.2800 0.0000 C 0 0 0 0 0 0 -1.1200 0.2900 0.0000 O 0 0 0 0 0 0 -2.4600 -1.7700 0.0000 C 0 0 0 0 0 0 0.8300 0.9500 0.0000 C 0 0 0 0 0 0 1.8200 1.5200 0.0000 C 0 0 0 0 0 0 2.8100 0.9500 0.0000 C 0 0 0 0 0 0 2.8100 -0.1900 0.0000 C 0 0 0 0 0 0 1.8200 -0.7600 0.0000 C 0 0 0 0 0 0 1.8200 -1.3000 0.0000 C 0 0 0 0 0 0 0.3800 0.9500 0.0000 C 0 0 0 0 0 0 0.8300 1.5800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 12 2 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 8 9 1 0 8 14 1 0 8 15 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (9694) S662372 > (9694) C14H20O > (9694) 204.312194824219 > (9694) > (9694) 122 > (9694) F > (9694) 3 > (9694) MyriaScreenII > (9694) http://myriascreen.com/ > (9694) C=1(c2cc(C)co2)C(CCCC1C)(C)C > (9694) 4-methyl-2-(2,6,6-trimethylcyclohex-1-enyl)furan > (9694) 1 > (9694) 4 > (9694) 1 > (9694) -4.79886913299561 > (9694) 5.97882223129272 > (9694) 1 > (9694) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -1.5500 -1.1400 0.0000 O 0 0 0 0 0 0 -0.7400 -0.5900 0.0000 C 0 0 0 0 0 0 -0.7400 0.4300 0.0000 C 0 0 0 0 0 0 0.1400 0.9800 0.0000 C 0 0 0 0 0 0 0.1400 1.8800 0.0000 O 0 0 0 0 0 0 1.0500 0.4300 0.0000 C 0 0 0 0 0 0 1.0500 -0.5900 0.0000 C 0 0 0 0 0 0 1.7800 -1.1000 0.0000 O 0 0 0 0 0 0 0.1400 -1.1000 0.0000 C 0 0 0 0 0 0 -0.6100 -1.7900 0.0000 C 0 0 0 0 0 0 0.6500 -1.8800 0.0000 C 0 0 0 0 0 0 1.8300 0.0800 0.0000 C 0 0 0 0 0 0 1.7900 1.0600 0.0000 C 0 0 0 0 0 0 -1.6800 1.0000 0.0000 C 0 0 0 0 0 0 -1.8300 0.0600 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 9 1 0 3 4 1 0 3 14 1 0 3 15 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 12 1 0 6 13 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 11 1 0 M END > (9695) S662607 > (9695) C12H18O3 > (9695) 210.27311706543 > (9695) > (9695) 122 > (9695) G > (9695) 3 > (9695) MyriaScreenII > (9695) http://myriascreen.com/ > (9695) O=C1C(C(=O)C(C(=O)C1(C)C)(C)C)(C)C > (9695) 2,2,4,4,6,6-hexamethylcyclohexane-1,3,5-trione > (9695) 3 > (9695) 4 > (9695) 0 > (9695) -3.15076279640198 > (9695) 0.59145051240921 > (9695) 3 > (9695) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 0.1500 -0.4000 0.0000 C 0 0 0 0 0 0 -0.3400 0.4600 0.0000 C 0 0 0 0 0 0 -0.0400 1.4100 0.0000 C 0 0 0 0 0 0 -0.8500 2.0000 0.0000 C 0 0 0 0 0 0 -1.6600 1.4100 0.0000 N 0 0 0 0 0 0 -1.3500 0.4600 0.0000 N 0 0 0 0 0 0 -0.8500 3.0000 0.0000 C 0 0 0 0 0 0 1.1600 -0.4000 0.0000 C 0 0 0 0 0 0 1.6500 -1.2700 0.0000 C 0 0 0 0 0 0 1.1600 -2.1300 0.0000 C 0 0 0 0 0 0 0.1500 -2.1300 0.0000 C 0 0 0 0 0 0 -0.3400 -1.2700 0.0000 C 0 0 0 0 0 0 -0.3500 -3.0000 0.0000 Cl 0 0 0 0 0 0 1.6600 0.4600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 12 2 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 8 9 2 0 8 14 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 M END > (9696) S664030 > (9696) C10H10ClN3 > (9696) 207.662322998047 > (9696) > (9696) 122 > (9696) H > (9696) 3 > (9696) MyriaScreenII > (9696) http://myriascreen.com/ > (9696) c1(c2cc(C)n[nH]2)c(ccc(c1)Cl)N > (9696) 4-chloro-2-(3-methylpyrazol-5-yl)phenylamine > (9696) 3 > (9696) 4 > (9696) 1 > (9696) -3.52304434776306 > (9696) 2.66234993934631 > (9696) 0 > (9696) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.1100 0.3900 0.0000 C 0 0 0 0 0 0 -0.1100 -0.6200 0.0000 C 0 0 0 0 0 0 0.7600 -1.1200 0.0000 C 0 0 0 0 0 0 1.6300 -0.6200 0.0000 C 0 0 0 0 0 0 1.6300 0.3900 0.0000 C 0 0 0 0 0 0 0.7600 0.9000 0.0000 C 0 0 0 0 0 0 2.5100 -1.1200 0.0000 C 0 0 0 0 0 0 2.5100 -2.1300 0.0000 C 0 0 0 0 0 0 1.6300 -2.6400 0.0000 C 0 0 0 0 0 0 0.7600 -2.1300 0.0000 C 0 0 0 0 0 0 3.3500 -2.6200 0.0000 C 0 0 0 0 0 0 3.3500 -3.6300 0.0000 C 0 0 0 0 0 0 4.3300 -2.3600 0.0000 C 0 0 0 0 0 0 -0.9800 -1.1200 0.0000 C 0 0 0 0 0 0 -1.8500 -0.6200 0.0000 C 0 0 0 0 0 0 -1.8500 0.3900 0.0000 C 0 0 0 0 0 0 -0.9800 0.9000 0.0000 C 0 0 0 0 0 0 -2.1100 2.0300 0.0000 C 0 0 0 0 0 0 -3.0900 1.7700 0.0000 N 0 0 0 0 0 0 -3.3500 2.7500 0.0000 C 0 0 0 0 0 0 -2.8500 3.6300 0.0000 C 0 0 0 0 0 0 -4.3300 2.4900 0.0000 O 0 0 0 0 0 0 -0.5400 1.3400 0.0000 C 0 0 0 0 0 0 0.4000 -0.3200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 17 1 0 2 3 1 0 2 14 1 0 2 24 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 11 13 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 23 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 2 0 M END > (9697) S664553 > (9697) C22H33NO > (9697) 327.510162353516 > (9697) > (9697) 122 > (9697) A > (9697) 4 > (9697) MyriaScreenII > (9697) http://myriascreen.com/ > (9697) C1C2C(c3c(C1)cc(cc3)C(C)C)(CCCC2(CNC(C)=O)C)C > (9697) N-{[1,4a-dimethyl-7-(methylethyl)-1,2,3,4,9,10,10a,4a-octahydrophenanthryl]met hyl}acetamide > (9697) 2 > (9697) 3 > (9697) 3 > (9697) -5.91534805297852 > (9697) 7.67081117630005 > (9697) 1 > (9697) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.0100 0.0300 0.0000 C 0 0 0 0 0 0 -0.0100 -1.2100 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7100 0.0000 C 0 0 0 0 0 0 -0.8700 -2.7000 0.0000 C 0 0 0 0 0 0 -0.0100 -3.2000 0.0000 C 0 0 0 0 0 0 0.8500 -2.7000 0.0000 C 0 0 0 0 0 0 0.8500 -1.7100 0.0000 C 0 0 0 0 0 0 -0.8700 0.5300 0.0000 C 0 0 0 0 0 0 -1.7200 0.0300 0.0000 C 0 0 0 0 0 0 -2.5800 0.5200 0.0000 C 0 0 0 0 0 0 -2.5800 1.5100 0.0000 C 0 0 0 0 0 0 -1.7200 2.0100 0.0000 C 0 0 0 0 0 0 -0.8700 1.5100 0.0000 N 0 0 0 0 0 0 0.8400 0.5300 0.0000 C 0 0 0 0 0 0 1.0900 1.4800 0.0000 C 0 0 0 0 0 0 2.0800 1.4800 0.0000 C 0 0 0 0 0 0 2.5800 2.3400 0.0000 C 0 0 0 0 0 0 2.0800 3.2000 0.0000 C 0 0 0 0 0 0 1.1000 3.2000 0.0000 C 0 0 0 0 0 0 0.6000 2.3400 0.0000 C 0 0 0 0 0 0 1.3300 -0.3300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 14 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 14 21 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (9698) S668397 > (9698) C19H17NO > (9698) 275.350128173828 > (9698) > (9698) 122 > (9698) B > (9698) 4 > (9698) MyriaScreenII > (9698) http://myriascreen.com/ > (9698) c1(C(c2ccccn2)C(c2ccccc2)O)ccccc1 > (9698) 1,2-diphenyl-2-(2-pyridyl)ethan-1-ol > (9698) 2 > (9698) 4 > (9698) 3 > (9698) -4.56356716156006 > (9698) 4.09120845794678 > (9698) 1 > (9698) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.7900 -0.2300 0.0000 N 0 0 0 0 0 0 0.0500 -0.7100 0.0000 C 0 0 0 0 0 0 0.0500 -1.6700 0.0000 C 0 0 0 0 0 0 -0.7900 -2.1500 0.0000 C 0 0 0 0 0 0 -1.6200 -1.6700 0.0000 N 0 0 0 0 0 0 -1.6200 -0.7000 0.0000 C 0 0 0 0 0 0 -2.4600 -0.2200 0.0000 N 0 0 0 0 0 0 -3.2900 -0.7000 0.0000 C 0 0 0 0 0 0 -0.7900 -3.1000 0.0000 O 0 0 0 0 0 0 0.8800 -2.1500 0.0000 C 0 0 0 0 0 0 1.7200 -1.6700 0.0000 C 0 0 0 0 0 0 1.7200 -0.7000 0.0000 C 0 0 0 0 0 0 0.8800 -0.2300 0.0000 N 0 0 0 0 0 0 -0.7900 0.7500 0.0000 C 0 0 0 0 0 0 0.7900 1.6600 0.0000 C 0 0 0 0 0 0 0.7900 2.6100 0.0000 C 0 0 0 0 0 0 1.6200 3.1000 0.0000 C 0 0 0 0 0 0 2.4600 2.6100 0.0000 C 0 0 0 0 0 0 2.4600 1.6600 0.0000 C 0 0 0 0 0 0 1.6200 1.1800 0.0000 C 0 0 0 0 0 0 3.2900 3.0900 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 14 1 0 2 3 2 0 2 13 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 M END > (9699) S670626 > (9699) C15H13FN4O > (9699) 284.29296875 > (9699) > (9699) 122 > (9699) C > (9699) 4 > (9699) MyriaScreenII > (9699) http://myriascreen.com/ > (9699) n1(c2c(c(nc1NC)=O)cccn2)Cc1ccc(cc1)F > (9699) 1-[(4-fluorophenyl)methyl]-2-(methylamino)hydropyridino[2,3-d]pyrimidin-4-one > (9699) 5 > (9699) 4 > (9699) 1 > (9699) -4.28865480422974 > (9699) 3.60542750358582 > (9699) 1 > (9699) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 0.2200 -0.3300 0.0000 C 0 0 0 0 0 0 -0.6500 -0.8300 0.0000 C 0 0 0 0 0 0 -1.5200 -0.3300 0.0000 C 0 0 0 0 0 0 -2.3900 -0.8300 0.0000 C 0 0 0 0 0 0 -2.3900 -1.8300 0.0000 C 0 0 0 0 0 0 -1.5200 -2.3400 0.0000 C 0 0 0 0 0 0 -0.6500 -1.8300 0.0000 C 0 0 0 0 0 0 0.2200 0.6900 0.0000 C 0 0 0 0 0 0 0.8900 1.3600 0.0000 C 0 0 0 0 0 0 1.8900 1.2200 0.0000 N 0 0 0 0 0 0 2.3900 0.3500 0.0000 C 0 0 0 0 0 0 2.0300 -0.6000 0.0000 C 0 0 0 0 0 0 1.1000 -0.8300 0.0000 N 0 0 0 0 0 0 0.6300 2.3400 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 13 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (9700) S677892 > (9700) C11H13N3 > (9700) 187.244445800781 > (9700) > (9700) 122 > (9700) D > (9700) 4 > (9700) MyriaScreenII > (9700) http://myriascreen.com/ > (9700) C1(c2ccccc2)=CC(=NCCN1)N > (9700) 7-phenyl-1,2-dihydro-3H-1,4-diazepine-5-ylamine > (9700) 3 > (9700) 4 > (9700) 0 > (9700) -3.48741769790649 > (9700) 2.59635210037231 > (9700) 0 > (9700) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.7300 -0.8600 0.0000 N 0 0 0 0 0 0 1.5500 -0.3800 0.0000 N 0 0 0 0 0 0 1.5500 0.5700 0.0000 C 0 0 0 0 0 0 0.2600 1.8500 0.0000 N 0 0 0 0 0 0 -0.6600 1.6100 0.0000 N 0 0 0 0 0 0 -1.3400 2.2800 0.0000 C 0 0 0 0 0 0 -2.2500 2.0300 0.0000 C 0 0 0 0 0 0 -2.4900 1.1200 0.0000 C 0 0 0 0 0 0 -1.8300 0.4500 0.0000 C 0 0 0 0 0 0 -0.9100 0.6900 0.0000 C 0 0 0 0 0 0 2.4900 0.5700 0.0000 O 0 0 0 0 0 0 -0.1000 -0.3800 0.0000 C 0 0 0 0 0 0 -0.9100 -0.8600 0.0000 C 0 0 0 0 0 0 -0.9100 -1.8100 0.0000 C 0 0 0 0 0 0 -0.1000 -2.2800 0.0000 C 0 0 0 0 0 0 0.7300 -1.8100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 16 1 0 2 3 1 0 3 4 1 0 3 11 2 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (9701) S679372 > (9701) C11H22N4O > (9701) 226.322036743164 > (9701) > (9701) 122 > (9701) E > (9701) 4 > (9701) MyriaScreenII > (9701) http://myriascreen.com/ > (9701) N1(NC(NN2CCCCC2)=O)CCCCC1 > (9701) N-piperidyl(piperidylamino)carboxamide > (9701) 5 > (9701) 4 > (9701) 0 > (9701) -3.67081332206726 > (9701) 2.81709051132202 > (9701) 1 > (9701) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 16 0 0 0 0 0 0 0 0999 V2000 0.3100 0.5000 0.0000 C 0 0 0 0 0 0 0.3100 -0.4900 0.0000 C 0 0 0 0 0 0 -0.5500 -0.9900 0.0000 C 0 0 0 0 0 0 -1.4000 -0.4900 0.0000 C 0 0 0 0 0 0 -1.4000 0.5000 0.0000 C 0 0 0 0 0 0 -0.5500 0.9900 0.0000 C 0 0 0 0 0 0 -2.3800 0.9100 0.0000 O 0 0 0 0 0 0 -2.8900 0.0700 0.0000 C 0 0 0 0 0 0 -2.4200 -0.8000 0.0000 O 0 0 0 0 0 0 1.1700 -0.9900 0.0000 N 0 0 0 0 0 0 2.0300 -0.4900 0.0000 C 0 0 0 0 0 0 2.0300 0.5000 0.0000 N 0 0 0 0 0 0 1.1700 0.9900 0.0000 C 0 0 0 0 0 0 2.8900 -0.9900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 14 2 0 12 13 1 0 M END > (9702) S682314 > (9702) C9H8N2O3 > (9702) 192.174194335938 > (9702) > (9702) 122 > (9702) F > (9702) 4 > (9702) MyriaScreenII > (9702) http://myriascreen.com/ > (9702) c12c(cc3c(c1)OCO3)NC(NC2)=O > (9702) 5,7,8-trihydro-2H-1,3-dioxolano[4,5-g]quinazolin-6-one > (9702) 5 > (9702) 4 > (9702) 0 > (9702) -2.83428645133972 > (9702) 0.86897087097168 > (9702) 3 > (9702) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 1.0100 -0.4500 0.0000 C 0 0 0 0 0 0 0.3800 0.3300 0.0000 C 0 0 0 0 0 0 -0.6800 -0.0400 0.0000 C 0 0 0 0 0 0 -1.5100 0.5300 0.0000 C 0 0 0 0 0 0 -2.4200 0.0900 0.0000 C 0 0 0 0 0 0 -2.4900 -0.9100 0.0000 C 0 0 0 0 0 0 -1.6600 -1.4700 0.0000 C 0 0 0 0 0 0 -0.7500 -1.0300 0.0000 C 0 0 0 0 0 0 -3.3900 -1.3500 0.0000 Cl 0 0 0 0 0 0 0.6100 1.3100 0.0000 S 0 0 0 0 0 0 1.5100 1.7400 0.0000 C 0 0 0 0 0 0 2.4100 1.3100 0.0000 C 0 0 0 0 0 0 2.6400 0.3300 0.0000 N 0 0 0 0 0 0 2.0100 -0.4500 0.0000 C 0 0 0 0 0 0 2.3400 -1.3400 0.0000 N 0 0 0 0 0 0 1.5700 -1.9300 0.0000 N 0 0 0 0 0 0 0.8000 -1.4000 0.0000 C 0 0 0 0 0 0 -0.1300 -1.7700 0.0000 C 0 0 0 0 0 0 3.6100 0.1100 0.0000 C 0 0 0 0 0 0 3.2000 1.9300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 17 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 20 2 0 13 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (9703) S697427 > (9703) C14H14ClN3OS > (9703) 307.803466796875 > (9703) > (9703) 122 > (9703) G > (9703) 4 > (9703) MyriaScreenII > (9703) http://myriascreen.com/ > (9703) c12C(c3ccc(cc3)Cl)SCC(N(c1[nH]nc2C)C)=O > (9703) 4-(4-chlorophenyl)-3,8-dimethyl-4H,6H-pyrazolo[5,4-e]1,4-thiazepin-7-one > (9703) 4 > (9703) 4 > (9703) 0 > (9703) -4.36908721923828 > (9703) 3.83080911636353 > (9703) 1 > (9703) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8600 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8600 0.0000 0.0000 C 0 0 0 0 0 0 -0.8600 1.0000 0.0000 C 0 0 0 0 0 0 0.0000 1.4900 0.0000 O 0 0 0 0 0 0 -1.7300 1.5000 0.0000 N 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 1.7400 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 1.7400 1.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 11 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (9704) S699314 > (9704) C12H9NO2 > (9704) 199.208999633789 > (9704) > (9704) 122 > (9704) H > (9704) 4 > (9704) MyriaScreenII > (9704) http://myriascreen.com/ > (9704) c12c(C(c3c(O1)nccc3)O)cccc2 > (9704) 5H-chromeno[2,3-b]pyridin-5-ol > (9704) 3 > (9704) 4 > (9704) 1 > (9704) -3.30199813842773 > (9704) 1.59961080551147 > (9704) 2 > (9704) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.3400 0.3000 0.0000 N 0 0 0 0 0 0 0.3400 -0.7000 0.0000 C 0 0 0 0 0 0 1.2000 -1.2000 0.0000 C 0 0 0 0 0 0 1.2000 -2.2000 0.0000 C 0 0 0 0 0 0 0.3400 -2.7000 0.0000 C 0 0 0 0 0 0 -0.5300 -2.2000 0.0000 C 0 0 0 0 0 0 -0.5300 -1.2000 0.0000 C 0 0 0 0 0 0 -0.4700 0.8900 0.0000 C 0 0 0 0 0 0 -0.1600 1.8400 0.0000 C 0 0 0 0 0 0 0.8400 1.8400 0.0000 C 0 0 0 0 0 0 1.1500 0.8900 0.0000 N 0 0 0 0 0 0 1.3400 2.7000 0.0000 C 0 0 0 0 0 0 -1.3400 0.3900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 11 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > (9705) S707155 > (9705) C10H11N3 > (9705) 173.217559814453 > (9705) > (9705) 122 > (9705) A > (9705) 5 > (9705) MyriaScreenII > (9705) http://myriascreen.com/ > (9705) n1(c2ccccc2)c(cc(n1)C)N > (9705) 3-methyl-1-phenylpyrazole-5-ylamine > (9705) 3 > (9705) 4 > (9705) 0 > (9705) -3.6334855556488 > (9705) 3.10394954681396 > (9705) 0 > (9705) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.6400 0.6700 0.0000 C 0 0 0 0 0 0 -1.6400 1.5200 0.0000 O 0 0 0 0 0 0 -1.6400 0.0700 0.0000 C 0 0 0 0 0 0 -0.7600 -0.4200 0.0000 C 0 0 0 0 0 0 -0.0500 -0.0400 0.0000 C 0 0 0 0 0 0 -0.7700 0.4200 0.0000 O 0 0 0 0 0 0 0.4800 0.8000 0.0000 O 0 0 0 0 0 0 -0.7600 -1.4500 0.0000 C 0 0 0 0 0 0 -1.6400 -1.9400 0.0000 C 0 0 0 0 0 0 -2.5300 -1.4500 0.0000 C 0 0 0 0 0 0 -2.5300 -0.4200 0.0000 C 0 0 0 0 0 0 -2.6700 0.2500 0.0000 N 0 0 0 0 0 0 -3.1900 1.1500 0.0000 C 0 0 0 0 0 0 -3.5400 1.7900 0.0000 C 0 0 0 0 0 0 -3.7400 2.8600 0.0000 O 0 0 0 0 0 0 -4.7500 3.2600 0.0000 C 0 0 0 0 0 0 -5.4600 2.6800 0.0000 C 0 0 0 0 0 0 -4.2500 1.2100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 12 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (9706) S719161 > (9706) C13H17NO4 > (9706) 251.282318115234 > (9706) > (9706) 122 > (9706) B > (9706) 5 > (9706) MyriaScreenII > (9706) http://myriascreen.com/ > (9706) C(=O)(C1C(C(=O)O)CCCC1)NCc1occc1 > (9706) 2-[N-(2-furylmethyl)carbamoyl]cyclohexanecarboxylic acid > (9706) 5 > (9706) 4 > (9706) 5 > (9706) -3.78324699401855 > (9706) 3.0648136138916 > (9706) 4 > (9706) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 1.1900 -0.1600 0.0000 C 0 0 0 0 0 0 0.6400 -0.9000 0.0000 C 0 0 0 0 0 0 1.8000 -0.7000 0.0000 C 0 0 0 0 0 0 1.8000 1.0500 0.0000 C 0 0 0 0 0 0 2.1800 0.1600 0.0000 C 0 0 0 0 0 0 3.0800 -0.3700 0.0000 C 0 0 0 0 0 0 2.5900 -1.0100 0.0000 C 0 0 0 0 0 0 0.6200 -1.8500 0.0000 C 0 0 0 0 0 0 1.2900 -2.5500 0.0000 O 0 0 0 0 0 0 -0.0500 -2.4900 0.0000 O 0 0 0 0 0 0 0.5200 0.5000 0.0000 C 0 0 0 0 0 0 -0.4500 0.5000 0.0000 N 0 0 0 0 0 0 -1.4400 -0.0700 0.0000 C 0 0 0 0 0 0 -1.4400 -1.0200 0.0000 C 0 0 0 0 0 0 -2.2600 -1.4900 0.0000 C 0 0 0 0 0 0 -3.0800 -1.0200 0.0000 C 0 0 0 0 0 0 -3.0800 -0.0700 0.0000 C 0 0 0 0 0 0 -2.2600 0.4000 0.0000 C 0 0 0 0 0 0 0.9500 1.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 6 7 2 0 8 9 1 0 8 10 2 0 11 12 1 0 11 19 2 0 12 13 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (9707) S730637 > (9707) C15H21NO3 > (9707) 263.336669921875 > (9707) > (9707) 122 > (9707) C > (9707) 5 > (9707) MyriaScreenII > (9707) http://myriascreen.com/ > (9707) C(C1C(C2C=CC1C2)C(O)=O)(NC1CCCCC1)=O > (9707) 3-(N-cyclohexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid > (9707) 4 > (9707) 4 > (9707) 4 > (9707) -4.2156023979187 > (9707) 4.20470428466797 > (9707) 3 > (9707) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.5100 0.0000 0.0000 C 0 0 0 0 0 0 -0.4600 -0.2600 0.0000 C 0 0 0 0 0 0 -0.7200 -1.2200 0.0000 C 0 0 0 0 0 0 -1.6900 -1.4800 0.0000 C 0 0 0 0 0 0 -2.5100 -0.8900 0.0000 N 0 0 0 0 0 0 -3.3200 -1.4800 0.0000 C 0 0 0 0 0 0 -3.0100 -2.4400 0.0000 C 0 0 0 0 0 0 -2.0100 -2.4400 0.0000 N 0 0 0 0 0 0 1.3800 -0.5000 0.0000 C 0 0 0 0 0 0 2.2500 0.0000 0.0000 C 0 0 0 0 0 0 2.2500 1.0100 0.0000 C 0 0 0 0 0 0 1.3800 1.5100 0.0000 C 0 0 0 0 0 0 0.5100 1.0100 0.0000 C 0 0 0 0 0 0 3.0600 1.4800 0.0000 O 0 0 0 0 0 0 3.3200 2.4400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 13 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 1 0 M END > (9708) S732680 > (9708) C12H14N2O > (9708) 202.256042480469 > (9708) > (9708) 122 > (9708) D > (9708) 5 > (9708) MyriaScreenII > (9708) http://myriascreen.com/ > (9708) c1(/C=C\C=2NCCN2)ccc(cc1)OC > (9708) 1-((1E)-2-(2-imidazolin-2-yl)vinyl)-4-methoxybenzene > (9708) 3 > (9708) 4 > (9708) 1 > (9708) -3.93971681594849 > (9708) 3.59548997879028 > (9708) 1 > (9708) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 30 0 0 0 0 0 0 0 0999 V2000 -0.0900 0.4600 0.0000 C 0 0 0 0 0 0 0.7400 -0.1400 0.0000 C 0 0 0 0 0 0 1.7400 0.1200 0.0000 C 0 0 0 0 0 0 2.6300 -0.3900 0.0000 C 0 0 0 0 0 0 3.5200 0.1200 0.0000 C 0 0 0 0 0 0 3.5200 1.1500 0.0000 C 0 0 0 0 0 0 2.6300 1.6600 0.0000 C 0 0 0 0 0 0 1.7400 1.1500 0.0000 C 0 0 0 0 0 0 0.4300 -1.1200 0.0000 N 0 0 0 0 0 0 -0.6000 -1.1200 0.0000 O 0 0 0 0 0 0 -0.9200 -0.1400 0.0000 C 0 0 0 0 0 0 -1.9100 0.1200 0.0000 C 0 0 0 0 0 0 -2.6300 -0.6000 0.0000 C 0 0 0 0 0 0 -2.6300 -1.6300 0.0000 C 0 0 0 0 0 0 -3.5200 -2.1400 0.0000 C 0 0 0 0 0 0 -3.5200 -3.1700 0.0000 C 0 0 0 0 0 0 -2.6300 -3.6800 0.0000 C 0 0 0 0 0 0 -1.7400 -3.1700 0.0000 C 0 0 0 0 0 0 -1.7400 -2.1400 0.0000 C 0 0 0 0 0 0 -3.3500 0.1200 0.0000 O 0 0 0 0 0 0 -0.0900 1.4900 0.0000 C 0 0 0 0 0 0 0.7400 2.0900 0.0000 N 0 0 0 0 0 0 0.4300 3.0700 0.0000 C 0 0 0 0 0 0 -0.6000 3.0700 0.0000 C 0 0 0 0 0 0 -0.9200 2.0900 0.0000 O 0 0 0 0 0 0 0.4300 3.6800 0.0000 C 0 0 0 0 0 0 1.0300 3.2200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 21 1 0 2 3 1 0 2 9 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 20 1 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 21 22 2 0 21 25 1 0 22 23 1 0 23 24 1 0 23 26 1 0 23 27 1 0 24 25 1 0 M END > (9709) S734357 > (9709) C22H22N2O3 > (9709) 362.428375244141 > (9709) > (9709) 122 > (9709) E > (9709) 5 > (9709) MyriaScreenII > (9709) http://myriascreen.com/ > (9709) c1(c(c2ccccc2)noc1CC(c1ccccc1)O)C1=NC(C)(C)CO1 > (9709) 2-[4-(4,4-dimethyl(1,3-oxazolin-2-yl))-3-phenylisoxazol-5-yl]-1-phenylethan-1- ol > (9709) 5 > (9709) 4 > (9709) 4 > (9709) -5.29068851470947 > (9709) 5.47554111480713 > (9709) 3 > (9709) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 0.1400 -0.0700 0.0000 C 0 0 0 0 0 0 1.1400 -0.1000 0.0000 C 0 0 0 0 0 0 1.6100 -0.9700 0.0000 C 0 0 0 0 0 0 2.6100 -1.0000 0.0000 C 0 0 0 0 0 0 3.1400 -0.1600 0.0000 C 0 0 0 0 0 0 2.6700 0.7300 0.0000 C 0 0 0 0 0 0 1.6700 0.7600 0.0000 N 0 0 0 0 0 0 -0.4200 0.7500 0.0000 C 0 0 0 0 0 0 -1.3800 0.4700 0.0000 C 0 0 0 0 0 0 -1.4100 -0.5300 0.0000 C 0 0 0 0 0 0 -0.4700 -0.8600 0.0000 N 0 0 0 0 0 0 -2.2900 -1.0000 0.0000 C 0 0 0 0 0 0 -3.1400 -0.4800 0.0000 C 0 0 0 0 0 0 -3.1100 0.5200 0.0000 C 0 0 0 0 0 0 -2.2300 1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 11 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 2 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (9710) S735086 > (9710) C13H10N2 > (9710) 194.235885620117 > (9710) > (9710) 122 > (9710) F > (9710) 5 > (9710) MyriaScreenII > (9710) http://myriascreen.com/ > (9710) c1(c2ccccn2)cc2ccccc2[nH]1 > (9710) 2-(2-pyridyl)indole > (9710) 2 > (9710) 4 > (9710) 1 > (9710) -3.97807765007019 > (9710) 3.40813994407654 > (9710) 0 > (9710) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -0.5100 -0.4800 0.0000 C 0 0 0 0 0 0 0.1900 0.2200 0.0000 C 0 0 0 0 0 0 -0.9100 1.3200 0.0000 C 0 0 0 0 0 0 -0.4200 2.1700 0.0000 C 0 0 0 0 0 0 -0.9100 3.0200 0.0000 C 0 0 0 0 0 0 -1.8900 3.0200 0.0000 C 0 0 0 0 0 0 -2.3900 2.1700 0.0000 C 0 0 0 0 0 0 -1.8900 1.3200 0.0000 C 0 0 0 0 0 0 1.1800 0.2200 0.0000 C 0 0 0 0 0 0 1.6700 -0.6300 0.0000 C 0 0 0 0 0 0 2.6500 -0.6300 0.0000 C 0 0 0 0 0 0 3.1500 0.2200 0.0000 C 0 0 0 0 0 0 2.6500 1.0700 0.0000 C 0 0 0 0 0 0 1.6700 1.0700 0.0000 C 0 0 0 0 0 0 0.1900 -0.4700 0.0000 C 0 0 0 0 0 0 -1.4500 -0.7800 0.0000 C 0 0 0 0 0 0 -1.4500 -1.7600 0.0000 C 0 0 0 0 0 0 -0.5100 -2.0700 0.0000 C 0 0 0 0 0 0 0.0700 -1.2700 0.0000 N 0 0 0 0 0 0 1.0400 -1.2700 0.0000 C 0 0 0 0 0 0 -0.2500 -3.0200 0.0000 O 0 0 0 0 0 0 -2.3000 -2.2500 0.0000 C 0 0 0 0 0 0 -3.1500 -1.7600 0.0000 C 0 0 0 0 0 0 -3.1500 -0.7800 0.0000 C 0 0 0 0 0 0 -2.3000 -0.2800 0.0000 C 0 0 0 0 0 0 -1.1100 0.5700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 19 1 0 1 26 1 0 2 3 1 0 2 9 1 0 2 15 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 16 17 2 0 16 25 1 0 17 18 1 0 17 22 1 0 18 19 1 0 18 21 2 0 19 20 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (9711) S735310 > (9711) C23H21NO2 > (9711) 343.42529296875 > (9711) > (9711) 122 > (9711) G > (9711) 5 > (9711) MyriaScreenII > (9711) http://myriascreen.com/ > (9711) C(C1(c2c(cccc2)C(N1C)=O)O)(c1ccccc1)(c1ccccc1)C > (9711) 3-(1,1-diphenylethyl)-3-hydroxy-2-methylisoindolin-1-one > (9711) 3 > (9711) 4 > (9711) 2 > (9711) -5.3552827835083 > (9711) 5.77753973007202 > (9711) 2 > (9711) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.8100 -1.1200 0.0000 N 0 0 0 0 0 0 -0.0100 -0.6600 0.0000 C 0 0 0 0 0 0 -0.0100 0.2900 0.0000 C 0 0 0 0 0 0 0.8100 0.7600 0.0000 C 0 0 0 0 0 0 1.6200 0.2900 0.0000 N 0 0 0 0 0 0 1.6200 -0.6600 0.0000 C 0 0 0 0 0 0 2.2800 -1.0400 0.0000 C 0 0 0 0 0 0 0.8100 1.3900 0.0000 N 0 0 0 0 0 0 -1.0000 0.8600 0.0000 C 0 0 0 0 0 0 -2.2800 0.5200 0.0000 N 0 0 0 0 0 0 -1.2900 -1.3900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 9 10 3 0 M END > (9712) S736228 > (9712) C7H8N4 > (9712) 148.16748046875 > (9712) > (9712) 122 > (9712) H > (9712) 5 > (9712) MyriaScreenII > (9712) http://myriascreen.com/ > (9712) n1c(c(c(nc1C)N)C#N)C > (9712) 4-amino-2,6-dimethylpyrimidine-5-carbonitrile > (9712) 4 > (9712) 4 > (9712) 0 > (9712) -2.37324333190918 > (9712) -0.597450256347656 > (9712) 0 > (9712) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -1.2000 0.1200 0.0000 C 0 0 0 0 0 0 -1.2000 0.8200 0.0000 C 0 0 0 0 0 0 -0.5300 1.4900 0.0000 C 0 0 0 0 0 0 0.5100 1.4900 0.0000 C 0 0 0 0 0 0 1.1400 0.8500 0.0000 C 0 0 0 0 0 0 1.1400 0.0600 0.0000 C 0 0 0 0 0 0 0.5100 -0.5800 0.0000 C 0 0 0 0 0 0 -0.5000 -0.5800 0.0000 C 0 0 0 0 0 0 -1.0200 -1.4900 0.0000 N 0 0 0 0 0 0 -2.3500 -1.4900 0.0000 N 0 0 0 0 0 0 1.0200 -1.4600 0.0000 N 0 0 0 0 0 0 2.3500 -1.4600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 8 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 2 0 9 10 1 0 11 12 1 0 M END > (9713) S740039 > (9713) C8H14N4 > (9713) 166.226119995117 > (9713) > (9713) 122 > (9713) A > (9713) 6 > (9713) MyriaScreenII > (9713) http://myriascreen.com/ > (9713) C\1CC=CCC\C(C1=N/N)=N/N > (9713) > (9713) 4 > (9713) 4 > (9713) 0 > (9713) -3.1285994052887 > (9713) 2.073974609375 > (9713) 0 > (9713) 4 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -0.4000 0.5200 0.0000 C 0 0 0 0 0 0 -0.4000 -0.4800 0.0000 C 0 0 0 0 0 0 0.5600 -0.7900 0.0000 C 0 0 0 0 0 0 1.1400 0.0200 0.0000 C 0 0 0 0 0 0 0.5600 0.8300 0.0000 C 0 0 0 0 0 0 0.8100 1.7700 0.0000 C 0 0 0 0 0 0 2.1300 0.0200 0.0000 O 0 0 0 0 0 0 0.8200 -1.7700 0.0000 C 0 0 0 0 0 0 -1.2700 -0.9900 0.0000 C 0 0 0 0 0 0 -2.1300 -0.4800 0.0000 C 0 0 0 0 0 0 -2.1300 0.5200 0.0000 C 0 0 0 0 0 0 -1.2700 1.0200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 12 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (9714) S740446 > (9714) C11H18O > (9714) 166.263320922852 > (9714) > (9714) 122 > (9714) B > (9714) 6 > (9714) MyriaScreenII > (9714) http://myriascreen.com/ > (9714) C12=C(C(C)C(C1C)O)CCCC2 > (9714) 1,3-dimethyl-2,3,4,5,6,7-hexahydroinden-2-ol > (9714) 1 > (9714) 4 > (9714) 1 > (9714) -3.83038091659546 > (9714) 3.65222120285034 > (9714) 1 > (9714) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.5900 0.4100 0.0000 C 0 0 0 0 0 0 -0.1600 1.1500 0.0000 C 0 0 0 0 0 0 0.7000 1.1500 0.0000 C 0 0 0 0 0 0 1.1300 0.4000 0.0000 C 0 0 0 0 0 0 0.7000 -0.3400 0.0000 C 0 0 0 0 0 0 -0.1600 -0.3400 0.0000 C 0 0 0 0 0 0 1.9100 0.4300 0.0000 C 0 0 0 0 0 0 1.9100 -1.5200 0.0000 C 0 0 0 0 0 0 1.2600 -1.5200 0.0000 C 0 0 0 0 0 0 0.8300 -0.7700 0.0000 C 0 0 0 0 0 0 -0.0300 -0.7700 0.0000 C 0 0 0 0 0 0 -0.4600 -1.5100 0.0000 C 0 0 0 0 0 0 -0.0300 -2.2600 0.0000 C 0 0 0 0 0 0 0.8300 -2.2600 0.0000 C 0 0 0 0 0 0 -1.9100 -1.5200 0.0000 C 0 0 0 0 0 0 -1.9100 0.4300 0.0000 C 0 0 0 0 0 0 -0.2200 1.9000 0.0000 C 0 0 0 0 0 0 0.4800 2.3900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 17 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 17 18 1 0 M END > (9715) S74218 > (9715) C17H18O > (9715) 238.329315185547 > (9715) > (9715) 122 > (9715) C > (9715) 6 > (9715) MyriaScreenII > (9715) http://myriascreen.com/ > (9715) c12c(cc(cc1)CCc1ccc(cc1)CC2)CO > (9715) tricyclo[8.2.2.2<4,7>]hexadeca-1(12),4,6,10,13,15-hexaen-5-ylmethan-1-ol > (9715) 1 > (9715) 4 > (9715) 2 > (9715) -4.67294788360596 > (9715) 5.12589025497437 > (9715) 1 > (9715) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 2.1500 -0.4600 0.0000 C 0 0 0 0 0 0 2.1500 0.5200 0.0000 C 0 0 0 0 0 0 1.2900 1.0200 0.0000 C 0 0 0 0 0 0 0.4400 0.5200 0.0000 C 0 0 0 0 0 0 0.4400 -0.4600 0.0000 C 0 0 0 0 0 0 1.2900 -0.9500 0.0000 C 0 0 0 0 0 0 -0.4000 -0.9500 0.0000 O 0 0 0 0 0 0 -0.4000 -1.9300 0.0000 C 0 0 0 0 0 0 -0.7500 1.2200 0.0000 C 0 0 0 0 0 0 -1.7000 0.9600 0.0000 C 0 0 0 0 0 0 -1.4400 0.0100 0.0000 C 0 0 0 0 0 0 -2.1400 -0.6900 0.0000 C 0 0 0 0 0 0 -2.9900 -0.1900 0.0000 C 0 0 0 0 0 0 -3.8500 -0.6900 0.0000 C 0 0 0 0 0 0 -3.8500 -1.6700 0.0000 C 0 0 0 0 0 0 -2.9900 -2.1700 0.0000 C 0 0 0 0 0 0 -2.1400 -1.6700 0.0000 C 0 0 0 0 0 0 -1.0100 2.1700 0.0000 O 0 0 0 0 0 0 3.0000 1.0200 0.0000 C 0 0 0 0 0 0 3.8500 0.5200 0.0000 C 0 0 0 0 0 0 3.8500 -0.4600 0.0000 C 0 0 0 0 0 0 3.0000 -0.9500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 9 10 1 0 9 18 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (9716) S745944 > (9716) C20H18O2 > (9716) 290.361724853516 > (9716) > (9716) 122 > (9716) D > (9716) 6 > (9716) MyriaScreenII > (9716) http://myriascreen.com/ > (9716) c12c(cc(c(c1)OC)C(\C=C\c1ccccc1)O)cccc2 > (9716) (2E)-1-(3-methoxy(2-naphthyl))-3-phenylprop-2-en-1-ol > (9716) 2 > (9716) 4 > (9716) 4 > (9716) -5.09177446365356 > (9716) 5.5687050819397 > (9716) 2 > (9716) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -0.0100 -0.0100 0.0000 C 0 0 0 0 0 0 -0.8500 0.4800 0.0000 C 0 0 0 0 0 0 -0.8500 1.4500 0.0000 C 0 0 0 0 0 0 -0.0100 1.9400 0.0000 N 0 0 0 0 0 0 0.8400 1.4500 0.0000 C 0 0 0 0 0 0 0.8400 0.4800 0.0000 C 0 0 0 0 0 0 1.6800 -0.0100 0.0000 C 0 0 0 0 0 0 2.5300 0.4800 0.0000 C 0 0 0 0 0 0 2.5300 1.4500 0.0000 C 0 0 0 0 0 0 1.6800 1.9400 0.0000 C 0 0 0 0 0 0 -0.0100 2.9900 0.0000 C 0 0 0 0 0 0 -1.5900 2.9900 0.0000 C 0 0 0 0 0 0 -1.5900 2.1900 0.0000 N 0 0 0 0 0 0 -1.8400 0.4800 0.0000 C 0 0 0 0 0 0 -2.5300 -0.2100 0.0000 O 0 0 0 0 0 0 -3.2200 0.4800 0.0000 C 0 0 0 0 0 0 -3.9100 -0.2100 0.0000 C 0 0 0 0 0 0 -2.5300 1.1700 0.0000 O 0 0 0 0 0 0 -0.0100 -1.0300 0.0000 C 0 0 0 0 0 0 0.8400 -1.5200 0.0000 C 0 0 0 0 0 0 0.8400 -2.5000 0.0000 C 0 0 0 0 0 0 -0.0100 -2.9900 0.0000 C 0 0 0 0 0 0 -0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 -0.8600 -1.5200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 19 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 13 1 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 M END > (9717) S748072 > (9717) C20H24N2O2 > (9717) 324.4228515625 > (9717) > (9717) 122 > (9717) E > (9717) 6 > (9717) MyriaScreenII > (9717) http://myriascreen.com/ > (9717) C=1(C(C2=C(CCCC2)N2C1NCC2)c1ccccc1)C(OCC)=O > (9717) ethyl 5-phenyl-5,6,7,8,9,10-hexahydroimidazolidino[1,2-a]quinoline-4-carboxyla te > (9717) 4 > (9717) 4 > (9717) 3 > (9717) -4.92313194274902 > (9717) 4.72200298309326 > (9717) 2 > (9717) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 25 0 0 0 0 0 0 0 0999 V2000 -1.7400 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8600 -2.0100 0.0000 C 0 0 0 0 0 0 -1.7200 -2.5200 0.0000 C 0 0 0 0 0 0 -2.6000 -2.0200 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0200 0.0000 C 0 0 0 0 0 0 -3.4900 -0.5200 0.0000 O 0 0 0 0 0 0 -4.3600 -1.0400 0.0000 C 0 0 0 0 0 0 -0.0100 -0.4900 0.0000 O 0 0 0 0 0 0 0.8700 -0.9700 0.0000 C 0 0 0 0 0 0 -1.7500 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0100 0.0000 C 0 0 0 0 0 0 0.0100 0.5000 0.0000 N 0 0 0 0 0 0 0.8800 1.0000 0.0000 C 0 0 0 0 0 0 1.7600 0.4900 0.0000 C 0 0 0 0 0 0 1.7500 -0.5200 0.0000 C 0 0 0 0 0 0 2.6200 -1.0200 0.0000 C 0 0 0 0 0 0 3.5000 -0.5200 0.0000 C 0 0 0 0 0 0 3.5000 0.4800 0.0000 C 0 0 0 0 0 0 2.6300 0.9900 0.0000 C 0 0 0 0 0 0 0.8800 2.0100 0.0000 O 0 0 0 0 0 0 -0.8600 2.0200 0.0000 C 0 0 0 0 0 0 0.0000 2.5200 0.0000 O 0 0 0 0 0 0 -1.5700 2.4000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 22 1 0 13 14 1 0 14 15 1 0 14 21 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 22 23 1 0 22 24 2 0 M END > (9718) S749451 > (9718) C18H19NO5 > (9718) 329.352600097656 > (9718) > (9718) 122 > (9718) F > (9718) 6 > (9718) MyriaScreenII > (9718) http://myriascreen.com/ > (9718) c1(c(cccc1OC)OC)CC(NC(c1ccccc1)=O)C(O)=O > (9718) 3-(2,6-dimethoxyphenyl)-2-(phenylcarbonylamino)propanoic acid > (9718) 6 > (9718) 4 > (9718) 6 > (9718) -4.21218919754028 > (9718) 3.29794216156006 > (9718) 5 > (9718) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.5100 0.1200 0.0000 C 0 0 0 0 0 0 -0.5100 -0.8800 0.0000 C 0 0 0 0 0 0 -1.3800 -1.3800 0.0000 C 0 0 0 0 0 0 -2.2400 -0.8800 0.0000 C 0 0 0 0 0 0 -2.2400 0.1200 0.0000 C 0 0 0 0 0 0 -1.3800 0.6200 0.0000 C 0 0 0 0 0 0 -3.1000 -1.3800 0.0000 C 0 0 0 0 0 0 0.3600 -1.3800 0.0000 O 0 0 0 0 0 0 0.3600 0.6200 0.0000 C 0 0 0 0 0 0 1.2800 0.1600 0.0000 C 0 0 0 0 0 0 2.2400 0.4200 0.0000 C 0 0 0 0 0 0 3.1000 -0.0800 0.0000 O 0 0 0 0 0 0 1.9800 1.3800 0.0000 O 0 0 0 0 0 0 1.5300 -0.8000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 1 0 11 13 2 0 M END > (9719) S749745 > (9719) C10H13NO3 > (9719) 195.218154907227 > (9719) > (9719) 122 > (9719) G > (9719) 6 > (9719) MyriaScreenII > (9719) http://myriascreen.com/ > (9719) c1(c(cc(cc1)C)O)CC(C(O)=O)N > (9719) 2-amino-3-(2-hydroxy-4-methylphenyl)propanoic acid > (9719) 4 > (9719) 4 > (9719) 5 > (9719) -2.7266218662262 > (9719) 0.930579781532288 > (9719) 3 > (9719) 4 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.4300 -1.0100 0.0000 C 0 0 0 0 0 0 0.4400 -0.5000 0.0000 C 0 0 0 0 0 0 0.4400 0.5000 0.0000 N 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 2.0100 0.0000 C 0 0 0 0 0 0 0.4300 2.5000 0.0000 O 0 0 0 0 0 0 -0.4400 2.0000 0.0000 C 0 0 0 0 0 0 2.1600 2.5000 0.0000 O 0 0 0 0 0 0 1.3100 -1.0000 0.0000 O 0 0 0 0 0 0 -1.2900 -0.5100 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0200 0.0000 C 0 0 0 0 0 0 -2.1600 -2.0000 0.0000 C 0 0 0 0 0 0 -1.2900 -2.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 14 1 0 2 3 1 0 2 9 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 2 0 6 7 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 M END > (9720) S750115 > (9720) C10H11NO3 > (9720) 193.202285766602 > (9720) > (9720) 122 > (9720) H > (9720) 6 > (9720) MyriaScreenII > (9720) http://myriascreen.com/ > (9720) c1(C(NCC(OC)=O)=O)ccccc1 > (9720) methyl 2-(phenylcarbonylamino)acetate > (9720) 4 > (9720) 4 > (9720) 3 > (9720) -3.05920457839966 > (9720) 1.00955700874329 > (9720) 3 > (9720) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.2700 -0.5500 0.0000 C 0 0 0 0 0 0 1.2500 -0.7700 0.0000 C 0 0 0 0 0 0 1.9900 -0.1000 0.0000 N 0 0 0 0 0 0 2.9500 -0.3900 0.0000 C 0 0 0 0 0 0 3.6700 0.2700 0.0000 C 0 0 0 0 0 0 3.4600 1.2500 0.0000 C 0 0 0 0 0 0 4.1900 1.9100 0.0000 C 0 0 0 0 0 0 5.1400 1.6200 0.0000 C 0 0 0 0 0 0 5.3500 0.6500 0.0000 C 0 0 0 0 0 0 4.6300 -0.0200 0.0000 C 0 0 0 0 0 0 2.4900 1.5400 0.0000 F 0 0 0 0 0 0 3.1600 -1.3700 0.0000 O 0 0 0 0 0 0 1.3400 -1.7500 0.0000 S 0 0 0 0 0 0 0.4600 -2.1600 0.0000 C 0 0 0 0 0 0 -0.2300 -1.4100 0.0000 C 0 0 0 0 0 0 -1.2300 -1.5100 0.0000 C 0 0 0 0 0 0 0.2700 -3.1600 0.0000 C 0 0 0 0 0 0 -0.2300 0.3300 0.0000 C 0 0 0 0 0 0 -1.2300 0.3300 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5500 0.0000 C 0 0 0 0 0 0 -2.7300 -0.5500 0.0000 C 0 0 0 0 0 0 -3.2300 0.3300 0.0000 C 0 0 0 0 0 0 -2.7300 1.2100 0.0000 C 0 0 0 0 0 0 -1.7300 1.1900 0.0000 C 0 0 0 0 0 0 -4.2300 0.3100 0.0000 Cl 0 0 0 0 0 0 0.2700 1.1900 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 15 1 0 1 18 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 2 0 5 10 1 0 6 7 1 0 6 11 1 0 7 8 2 0 8 9 1 0 9 10 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 18 19 1 0 18 26 2 0 19 20 1 0 19 24 2 0 20 21 2 0 21 22 1 0 22 23 2 0 22 25 1 0 23 24 1 0 M END > (9721) ST095154 > (9721) C20H15ClFNO2S > (9721) 387.861755371094 > (9721) > (9721) 122 > (9721) A > (9721) 7 > (9721) MyriaScreenII > (9721) http://myriascreen.com/ > (9721) c1(c(NC(c2c(cccc2)F)=O)sc(c1C)C)C(c1ccc(Cl)cc1)=O > (9721) N-{3-[(4-chlorophenyl)carbonyl]-4,5-dimethyl(2-thienyl)}(2-fluorophenyl)carbox amide > (9721) 3 > (9721) 4 > (9721) 2 > (9721) -5.27724123001099 > (9721) 5.50861024856567 > (9721) 2 > (9721) 1 $$$$ 12131116032D http://www.chemnavigator.com 27 29 0 0 0 0 0 0 0 0999 V2000 2.2100 0.2400 0.0000 N 0 0 0 0 0 0 2.2100 1.2500 0.0000 C 0 0 0 0 0 0 3.0700 1.7500 0.0000 C 0 0 0 0 0 0 3.0500 2.7300 0.0000 C 0 0 0 0 0 0 3.9100 3.2400 0.0000 C 0 0 0 0 0 0 4.7800 2.7400 0.0000 C 0 0 0 0 0 0 4.7800 1.7500 0.0000 C 0 0 0 0 0 0 3.9300 1.2600 0.0000 C 0 0 0 0 0 0 3.0800 -0.2400 0.0000 C 0 0 0 0 0 0 3.0800 -1.2400 0.0000 C 0 0 0 0 0 0 3.9500 -1.7400 0.0000 C 0 0 0 0 0 0 3.9500 -2.7300 0.0000 C 0 0 0 0 0 0 3.0900 -3.2400 0.0000 C 0 0 0 0 0 0 2.2200 -2.7300 0.0000 C 0 0 0 0 0 0 2.2200 -1.7400 0.0000 C 0 0 0 0 0 0 1.3500 -0.2500 0.0000 C 0 0 0 0 0 0 0.4700 0.2400 0.0000 C 0 0 0 0 0 0 -0.4100 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2400 0.0000 O 0 0 0 0 0 0 -2.1700 -0.2600 0.0000 C 0 0 0 0 0 0 -3.0300 0.2400 0.0000 C 0 0 0 0 0 0 -3.0400 1.2300 0.0000 C 0 0 0 0 0 0 -3.9300 1.7300 0.0000 C 0 0 0 0 0 0 -4.7800 1.2100 0.0000 C 0 0 0 0 0 0 -4.7700 0.2000 0.0000 C 0 0 0 0 0 0 -3.8900 -0.2900 0.0000 C 0 0 0 0 0 0 0.4700 1.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 16 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 17 18 1 0 17 27 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 26 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 M END > (9722) ST095159 > (9722) C24H31NO2 > (9722) 365.515686035156 > (9722) HCl > (9722) 122 > (9722) B > (9722) 7 > (9722) MyriaScreenII > (9722) http://myriascreen.com/ > (9722) N(Cc1ccccc1)(Cc1ccccc1)CC(COCC1CCC=CC1)O > (9722) 1-[bisbenzylamino]-3-(cyclohex-3-enylmethoxy)propan-2-ol > (9722) 3 > (9722) 4 > (9722) 8 > (9722) -5.40037441253662 > (9722) 5.20705699920654 > (9722) 2 > (9722) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.0800 0.3600 0.0000 N 0 0 0 0 0 0 -0.8600 0.6600 0.0000 C 0 0 0 0 0 0 -0.8600 1.6600 0.0000 C 0 0 0 0 0 0 0.0800 1.9600 0.0000 N 0 0 0 0 0 0 0.6900 1.1500 0.0000 C 0 0 0 0 0 0 1.5600 1.6600 0.0000 C 0 0 0 0 0 0 1.5600 2.6600 0.0000 C 0 0 0 0 0 0 -1.7300 2.1300 0.0000 C 0 0 0 0 0 0 -2.5700 1.6600 0.0000 C 0 0 0 0 0 0 -2.5700 0.6600 0.0000 C 0 0 0 0 0 0 -1.7300 0.1500 0.0000 C 0 0 0 0 0 0 0.0800 -0.6500 0.0000 C 0 0 0 0 0 0 0.9600 -1.1500 0.0000 C 0 0 0 0 0 0 1.6900 -0.4500 0.0000 C 0 0 0 0 0 0 1.6900 0.5500 0.0000 O 0 0 0 0 0 0 2.5700 -0.9600 0.0000 O 0 0 0 0 0 0 1.2200 -2.1300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 8 2 0 4 5 2 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 13 14 1 0 13 17 1 0 14 15 1 0 14 16 2 0 M END > (9723) ST095160 > (9723) C13H16N2O2 > (9723) 232.282318115234 > (9723) HCl > (9723) 122 > (9723) C > (9723) 7 > (9723) MyriaScreenII > (9723) http://myriascreen.com/ > (9723) n1(c2c(cccc2)nc1CC)CC(C(O)=O)C > (9723) 3-(2-ethylbenzimidazolyl)-2-methylpropanoic acid > (9723) 4 > (9723) 4 > (9723) 5 > (9723) -4.04951524734497 > (9723) 3.55770325660706 > (9723) 2 > (9723) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 1.2900 0.2600 0.0000 C 0 0 0 0 0 0 0.4300 -0.2600 0.0000 C 0 0 0 0 0 0 -0.4400 0.2400 0.0000 N 0 0 0 0 0 0 -1.2900 -0.2600 0.0000 C 0 0 0 0 0 0 -2.1700 0.2400 0.0000 C 0 0 0 0 0 0 -2.1700 1.2400 0.0000 C 0 0 0 0 0 0 -3.0200 1.7400 0.0000 C 0 0 0 0 0 0 -3.9100 1.2400 0.0000 C 0 0 0 0 0 0 -3.9100 0.2400 0.0000 C 0 0 0 0 0 0 -3.0400 -0.2600 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 1.2900 -1.7600 0.0000 C 0 0 0 0 0 0 1.2900 -2.7500 0.0000 C 0 0 0 0 0 0 2.1500 -0.2600 0.0000 C 0 0 0 0 0 0 3.0200 0.2600 0.0000 C 0 0 0 0 0 0 3.0200 1.2500 0.0000 C 0 0 0 0 0 0 2.1500 1.7500 0.0000 C 0 0 0 0 0 0 1.2900 1.2500 0.0000 C 0 0 0 0 0 0 3.8900 1.7500 0.0000 O 0 0 0 0 0 0 3.9100 2.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 18 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 M END > (9724) ST095165 > (9724) C18H21NO > (9724) 267.370880126953 > (9724) (COOH)2 > (9724) 122 > (9724) D > (9724) 7 > (9724) MyriaScreenII > (9724) http://myriascreen.com/ > (9724) c1(C(NCc2ccccc2)CC=C)ccc(OC)cc1 > (9724) [1-(4-methoxyphenyl)but-3-enyl]benzylamine > (9724) 2 > (9724) 4 > (9724) 4 > (9724) -4.67624092102051 > (9724) 4.65978145599365 > (9724) 1 > (9724) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -1.8600 0.3000 0.0000 C 0 0 0 0 0 0 -0.8200 0.3000 0.0000 C 0 0 0 0 0 0 -0.5800 -0.6600 0.0000 C 0 0 0 0 0 0 -1.3400 -1.2500 0.0000 N 0 0 0 0 0 0 -2.1400 -0.6800 0.0000 C 0 0 0 0 0 0 -3.1500 -0.8800 0.0000 C 0 0 0 0 0 0 -3.8000 -0.1500 0.0000 C 0 0 0 0 0 0 -3.4900 0.8600 0.0000 C 0 0 0 0 0 0 -2.5200 1.0400 0.0000 C 0 0 0 0 0 0 0.1800 0.5200 0.0000 C 0 0 0 0 0 0 0.8700 -0.1400 0.0000 C 0 0 0 0 0 0 1.8000 0.0700 0.0000 C 0 0 0 0 0 0 2.5200 -0.6100 0.0000 C 0 0 0 0 0 0 3.5300 -0.4100 0.0000 C 0 0 0 0 0 0 3.8000 0.5400 0.0000 N 0 0 0 0 0 0 3.0800 1.2500 0.0000 C 0 0 0 0 0 0 2.0700 1.0400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 9 1 0 2 3 2 0 2 10 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (9725) ST095170 > (9725) C15H14N2 > (9725) 222.289642333984 > (9725) > (9725) 122 > (9725) E > (9725) 7 > (9725) MyriaScreenII > (9725) http://myriascreen.com/ > (9725) c12c(c[nH]c1cccc2)CCc1ccncc1 > (9725) 3-(2-(4-pyridyl)ethyl)indole > (9725) 2 > (9725) 4 > (9725) 2 > (9725) -4.19266939163208 > (9725) 3.67467164993286 > (9725) 0 > (9725) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.6800 0.1300 0.0000 C 0 0 0 0 0 0 -0.2500 -0.2000 0.0000 C 0 0 0 0 0 0 -1.0100 0.4600 0.0000 C 0 0 0 0 0 0 -1.9500 0.1600 0.0000 C 0 0 0 0 0 0 -2.1500 -0.8500 0.0000 C 0 0 0 0 0 0 -1.4000 -1.4900 0.0000 C 0 0 0 0 0 0 -0.4500 -1.1800 0.0000 C 0 0 0 0 0 0 1.0800 -0.8000 0.0000 C 0 0 0 0 0 0 2.0700 -0.9500 0.0000 N 0 0 0 0 0 0 0.5500 1.1200 0.0000 C 0 0 0 0 0 0 1.4600 1.5600 0.0000 C 0 0 0 0 0 0 2.1400 0.8400 0.0000 C 0 0 0 0 0 0 1.6800 -0.0300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 10 1 0 1 13 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (9726) ST095177 > (9726) C12H17N > (9726) 175.273727416992 > (9726) HCl > (9726) 122 > (9726) F > (9726) 7 > (9726) MyriaScreenII > (9726) http://myriascreen.com/ > (9726) C1(c2ccccc2)(CN)CCCC1 > (9726) (phenylcyclopentyl)methylamine > (9726) 1 > (9726) 4 > (9726) 1 > (9726) -3.77977252006531 > (9726) 3.36075091362 > (9726) 0 > (9726) 2 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.6600 0.1400 0.0000 C 0 0 0 0 0 0 0.3200 -0.0600 0.0000 C 0 0 0 0 0 0 0.6600 -1.0000 0.0000 C 0 0 0 0 0 0 0.0200 -1.7700 0.0000 C 0 0 0 0 0 0 -0.9600 -1.5900 0.0000 C 0 0 0 0 0 0 -1.2900 -0.6500 0.0000 C 0 0 0 0 0 0 -1.6000 -2.3400 0.0000 C 0 0 0 0 0 0 0.3600 -2.7200 0.0000 C 0 0 0 0 0 0 0.9800 0.6800 0.0000 N 0 0 0 0 0 0 0.6400 1.6000 0.0000 O 0 0 0 0 0 0 1.9500 0.4700 0.0000 O 0 0 0 0 0 0 -0.9800 1.0800 0.0000 N 0 0 0 0 0 0 -0.4100 1.8900 0.0000 C 0 0 0 0 0 0 -0.9800 2.7200 0.0000 N 0 0 0 0 0 0 -1.9500 2.4200 0.0000 N 0 0 0 0 0 0 -1.9500 1.4000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 12 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 9 10 2 0 9 11 1 0 12 13 1 0 12 16 1 0 13 14 2 0 14 15 1 0 15 16 2 0 M CHG 2 9 1 11 -1 M END > (9727) ST095185 > (9727) C9H9N5O2 > (9727) 219.20295715332 > (9727) > (9727) 122 > (9727) G > (9727) 7 > (9727) MyriaScreenII > (9727) http://myriascreen.com/ > (9727) c1(c(cc(C)c(c1)C)[N+](=O)[O-])n1cnnn1 > (9727) 1-(4,5-dimethyl-2-nitrophenyl)-1,2,3,4-tetraazole > (9727) 7 > (9727) 4 > (9727) 0 > (9727) -3.6174430847168 > (9727) 2.48498511314392 > (9727) 2 > (9727) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 1 0 0 0 0 0999 V2000 0.0000 -0.4700 0.0000 N 0 0 0 0 0 0 0.8300 0.0000 0.0000 C 0 0 2 0 0 0 1.3900 0.3200 0.0000 H 0 0 0 0 0 0 1.6400 -0.4700 0.0000 C 0 0 0 0 0 0 1.6400 -1.4200 0.0000 O 0 0 0 0 0 0 2.4600 0.0000 0.0000 O 0 0 0 0 0 0 0.8300 0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 0.0000 0.0000 C 0 0 0 0 0 0 -1.6400 -0.4700 0.0000 C 0 0 0 0 0 0 -2.4600 0.0000 0.0000 C 0 0 0 0 0 0 -2.4600 0.9500 0.0000 C 0 0 0 0 0 0 -1.6400 1.4200 0.0000 C 0 0 0 0 0 0 2 1 1 0 1 9 1 0 2 3 1 6 2 4 1 0 2 7 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 M END > (9728) ST095189 > (9728) C9H9NO2 > (9728) 163.175994873047 > (9728) > (9728) 122 > (9728) H > (9728) 7 > (9728) MyriaScreenII > (9728) http://myriascreen.com/ > (9728) N1[C@H](C(=O)O)Cc2c1cccc2 > (9728) (2S)indoline-2-carboxylic acid > (9728) 3 > (9728) 4 > (9728) 1 > (9728) -2.77552127838135 > (9728) 1.10386347770691 > (9728) 2 > (9728) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -1.2800 -0.7700 0.0000 C 0 0 0 0 0 0 -1.2800 0.2500 0.0000 C 0 0 0 0 0 0 -0.4200 0.7300 0.0000 O 0 0 0 0 0 0 0.4400 0.2500 0.0000 C 0 0 0 0 0 0 0.4400 -0.7700 0.0000 C 0 0 0 0 0 0 -0.4200 -1.2800 0.0000 C 0 0 0 0 0 0 -0.4200 -2.2800 0.0000 O 0 0 0 0 0 0 1.3000 0.7300 0.0000 C 0 0 0 0 0 0 1.3000 1.7600 0.0000 C 0 0 0 0 0 0 2.1600 2.2400 0.0000 C 0 0 0 0 0 0 3.0200 1.7600 0.0000 C 0 0 0 0 0 0 3.0200 0.7300 0.0000 C 0 0 0 0 0 0 2.1600 0.2500 0.0000 C 0 0 0 0 0 0 3.8700 2.2800 0.0000 Br 0 0 0 0 0 0 -2.1500 0.7300 0.0000 C 0 0 0 0 0 0 -3.0100 0.2500 0.0000 C 0 0 0 0 0 0 -3.0100 -0.7700 0.0000 C 0 0 0 0 0 0 -2.1500 -1.2800 0.0000 C 0 0 0 0 0 0 -3.8700 -1.2800 0.0000 Cl 0 0 0 0 0 0 -3.8500 0.7700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 18 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 15 16 2 0 16 17 1 0 16 20 1 0 17 18 2 0 17 19 1 0 M END > (9729) ST095193 > (9729) C16H10BrClO2 > (9729) 349.610900878906 > (9729) > (9729) 122 > (9729) A > (9729) 8 > (9729) MyriaScreenII > (9729) http://myriascreen.com/ > (9729) c12c(oc(cc1=O)c1ccc(cc1)Br)cc(c(c2)Cl)C > (9729) 2-(4-bromophenyl)-6-chloro-7-methylchromen-4-one > (9729) 2 > (9729) 4 > (9729) 0 > (9729) -4.76515865325928 > (9729) 4.82698583602905 > (9729) 2 > (9729) 0 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.8600 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.7300 0.0000 O 0 0 0 0 0 0 -0.8600 0.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.7700 0.0000 C 0 0 0 0 0 0 0.0000 -1.2800 0.0000 C 0 0 0 0 0 0 0.8600 -0.7700 0.0000 C 0 0 0 0 0 0 0.0000 -2.2800 0.0000 O 0 0 0 0 0 0 -1.7200 -1.2800 0.0000 C 0 0 0 0 0 0 -2.5800 -0.7700 0.0000 C 0 0 0 0 0 0 -2.5800 0.2500 0.0000 C 0 0 0 0 0 0 -1.7200 0.7300 0.0000 C 0 0 0 0 0 0 -1.7200 1.7300 0.0000 Br 0 0 0 0 0 0 -3.4400 -1.2800 0.0000 Cl 0 0 0 0 0 0 1.7200 0.7300 0.0000 C 0 0 0 0 0 0 1.7200 1.7600 0.0000 C 0 0 0 0 0 0 0.8700 2.2800 0.0000 Cl 0 0 0 0 0 0 2.5800 2.2400 0.0000 C 0 0 0 0 0 0 3.4400 1.7600 0.0000 C 0 0 0 0 0 0 3.4400 0.7300 0.0000 C 0 0 0 0 0 0 2.5800 0.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 14 1 0 2 3 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 8 9 2 0 9 10 1 0 9 13 1 0 10 11 2 0 11 12 1 0 14 15 2 0 14 20 1 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 M END > (9730) ST095194 > (9730) C15H7BrCl2O2 > (9730) 370.028778076172 > (9730) > (9730) 122 > (9730) B > (9730) 8 > (9730) MyriaScreenII > (9730) http://myriascreen.com/ > (9730) c1(oc2c(cc(cc2Br)Cl)c(c1)=O)c1c(Cl)cccc1 > (9730) 8-bromo-6-chloro-2-(2-chlorophenyl)chromen-4-one > (9730) 2 > (9730) 4 > (9730) 1 > (9730) -4.74881601333618 > (9730) 4.76430368423462 > (9730) 2 > (9730) 0 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.0000 0.7500 0.0000 O 0 0 0 0 0 0 -0.8600 0.2700 0.0000 C 0 0 0 0 0 0 -0.8600 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2600 0.0000 C 0 0 0 0 0 0 0.8600 -0.7500 0.0000 C 0 0 0 0 0 0 0.8600 0.2700 0.0000 C 0 0 0 0 0 0 1.7200 0.7500 0.0000 C 0 0 0 0 0 0 1.7200 1.7800 0.0000 C 0 0 0 0 0 0 2.5800 2.2600 0.0000 C 0 0 0 0 0 0 3.4400 1.7800 0.0000 C 0 0 0 0 0 0 3.4400 0.7500 0.0000 C 0 0 0 0 0 0 2.5800 0.2700 0.0000 C 0 0 0 0 0 0 0.0000 -2.2600 0.0000 O 0 0 0 0 0 0 -1.7200 -1.2600 0.0000 C 0 0 0 0 0 0 -2.5800 -0.7500 0.0000 C 0 0 0 0 0 0 -2.5800 0.2700 0.0000 C 0 0 0 0 0 0 -1.7200 0.7500 0.0000 C 0 0 0 0 0 0 -1.7200 1.7500 0.0000 Br 0 0 0 0 0 0 -3.4400 -1.2600 0.0000 Br 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 2 0 2 17 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 13 2 0 5 6 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 2 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 M END > (9731) ST095196 > (9731) C15H8Br2O2 > (9731) 380.035308837891 > (9731) > (9731) 122 > (9731) C > (9731) 8 > (9731) MyriaScreenII > (9731) http://myriascreen.com/ > (9731) o1c2c(cc(cc2Br)Br)c(cc1c1ccccc1)=O > (9731) 6,8-dibromo-2-phenylchromen-4-one > (9731) 2 > (9731) 4 > (9731) 0 > (9731) -4.60312366485596 > (9731) 4.4631233215332 > (9731) 2 > (9731) 0 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.4100 0.2600 0.0000 C 0 0 0 0 0 0 -0.4100 -0.7400 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2600 0.0000 C 0 0 0 0 0 0 -2.1700 -0.7400 0.0000 C 0 0 0 0 0 0 -2.1700 0.2600 0.0000 C 0 0 0 0 0 0 -1.3000 0.7700 0.0000 O 0 0 0 0 0 0 -3.0300 0.7700 0.0000 C 0 0 0 0 0 0 -3.9000 0.2600 0.0000 C 0 0 0 0 0 0 -3.9000 -0.7400 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2600 0.0000 C 0 0 0 0 0 0 -1.3000 -2.2600 0.0000 O 0 0 0 0 0 0 0.4500 0.7700 0.0000 C 0 0 0 0 0 0 0.4500 1.7400 0.0000 C 0 0 0 0 0 0 1.3200 2.2600 0.0000 C 0 0 0 0 0 0 2.1800 1.7400 0.0000 C 0 0 0 0 0 0 2.1800 0.7700 0.0000 C 0 0 0 0 0 0 1.3200 0.2600 0.0000 C 0 0 0 0 0 0 3.0500 2.2000 0.0000 O 0 0 0 0 0 0 3.9000 1.6900 0.0000 C 0 0 0 0 0 0 -0.4100 2.2000 0.0000 O 0 0 0 0 0 0 -1.2500 1.6700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 3 4 1 0 3 11 2 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 2 0 12 17 1 0 13 14 1 0 13 20 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 20 21 1 0 M END > (9732) ST095201 > (9732) C17H14O4 > (9732) 282.295745849609 > (9732) > (9732) 122 > (9732) D > (9732) 8 > (9732) MyriaScreenII > (9732) http://myriascreen.com/ > (9732) c1(cc(=O)c2c(o1)cccc2)c1c(cc(cc1)OC)OC > (9732) 2-(2,4-dimethoxyphenyl)chromen-4-one > (9732) 4 > (9732) 4 > (9732) 3 > (9732) -4.19166994094849 > (9732) 3.04338335990906 > (9732) 4 > (9732) 0 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 1.3000 -0.0500 0.0000 S 0 0 0 0 0 0 2.1000 0.5400 0.0000 C 0 0 0 0 0 0 1.8000 1.4800 0.0000 C 0 0 0 0 0 0 0.8100 1.4800 0.0000 C 0 0 0 0 0 0 0.5000 0.5400 0.0000 C 0 0 0 0 0 0 -0.3600 0.0400 0.0000 C 0 0 0 0 0 0 -0.3500 -0.9800 0.0000 C 0 0 0 0 0 0 -1.2300 -1.4800 0.0000 N 0 0 0 0 0 0 -2.1000 -0.9800 0.0000 C 0 0 0 0 0 0 -2.1000 0.0300 0.0000 C 0 0 0 0 0 0 -1.2300 0.5400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 M END > (9733) ST095204 > (9733) C9H7NS > (9733) 161.227325439453 > (9733) > (9733) 122 > (9733) E > (9733) 8 > (9733) MyriaScreenII > (9733) http://myriascreen.com/ > (9733) s1cccc1c1cnccc1 > (9733) 2-(3-pyridyl)thiophene > (9733) 1 > (9733) 4 > (9733) 1 > (9733) -3.42392230033875 > (9733) 2.30644416809082 > (9733) 0 > (9733) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 0.3000 0.0100 0.0000 C 0 0 0 0 0 0 0.5100 0.9900 0.0000 C 0 0 0 0 0 0 -0.3500 1.4900 0.0000 S 0 0 0 0 0 0 -1.1000 0.8200 0.0000 C 0 0 0 0 0 0 -0.6900 -0.0900 0.0000 C 0 0 0 0 0 0 -1.1900 -0.9600 0.0000 C 0 0 0 0 0 0 -2.1000 0.8200 0.0000 C 0 0 0 0 0 0 -2.6000 -0.0500 0.0000 O 0 0 0 0 0 0 -3.6000 -0.0500 0.0000 C 0 0 0 0 0 0 -2.6000 1.6900 0.0000 O 0 0 0 0 0 0 1.4200 1.3900 0.0000 N 0 0 0 0 0 0 0.9700 -0.7300 0.0000 C 0 0 0 0 0 0 0.6600 -1.6900 0.0000 O 0 0 0 0 0 0 1.9500 -0.5200 0.0000 O 0 0 0 0 0 0 2.6200 -1.2700 0.0000 C 0 0 0 0 0 0 3.6000 -1.0600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 12 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 10 2 0 8 9 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 M END > (9734) ST095465 > (9734) C10H13NO4S > (9734) 243.283554077148 > (9734) > (9734) 122 > (9734) F > (9734) 8 > (9734) MyriaScreenII > (9734) http://myriascreen.com/ > (9734) c1(c(sc(c1C)C(OC)=O)N)C(=O)OCC > (9734) ethyl 2-amino-5-(methoxycarbonyl)-4-methylthiophene-3-carboxylate > (9734) 5 > (9734) 4 > (9734) 5 > (9734) -3.5241265296936 > (9734) 2.15589904785156 > (9734) 4 > (9734) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 30 0 0 0 0 0 0 0 0999 V2000 -2.2400 2.5000 0.0000 C 0 0 0 0 0 0 -2.2400 1.5000 0.0000 C 0 0 0 0 0 0 -1.3800 1.0000 0.0000 C 0 0 0 0 0 0 -0.5100 1.5000 0.0000 C 0 0 0 0 0 0 -0.5100 2.5000 0.0000 C 0 0 0 0 0 0 -1.3800 3.0000 0.0000 C 0 0 0 0 0 0 0.3500 3.0000 0.0000 N 0 0 0 0 0 0 1.2200 2.5000 0.0000 C 0 0 0 0 0 0 1.2200 1.5000 0.0000 C 0 0 0 0 0 0 0.3500 1.0000 0.0000 C 0 0 0 0 0 0 0.3500 0.0000 0.0000 C 0 0 0 0 0 0 -0.5200 -0.5000 0.0000 C 0 0 0 0 0 0 -0.5200 -1.4900 0.0000 C 0 0 0 0 0 0 0.3500 -2.0000 0.0000 C 0 0 0 0 0 0 1.2200 -1.4900 0.0000 C 0 0 0 0 0 0 1.2100 -0.4900 0.0000 C 0 0 0 0 0 0 0.3500 -3.0000 0.0000 N 0 0 0 0 0 0 -0.5200 -3.5000 0.0000 C 0 0 0 0 0 0 1.2200 -3.5000 0.0000 C 0 0 0 0 0 0 2.0900 1.0000 0.0000 C 0 0 0 0 0 0 2.0900 0.0000 0.0000 O 0 0 0 0 0 0 2.9500 -0.5000 0.0000 C 0 0 0 0 0 0 2.9500 -1.5000 0.0000 C 0 0 0 0 0 0 2.9500 1.5000 0.0000 O 0 0 0 0 0 0 2.0800 3.0000 0.0000 C 0 0 0 0 0 0 -1.3800 0.0000 0.0000 O 0 0 0 0 0 0 -2.2400 3.5000 0.0000 C 0 0 0 0 0 0 -2.9500 1.7900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 27 1 0 1 28 1 0 2 3 1 0 3 4 1 0 3 26 2 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 25 1 0 9 10 1 0 9 20 1 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 17 1 0 15 16 2 0 17 18 1 0 17 19 1 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 1 0 M END > (9735) ST095466 > (9735) C23H30N2O3 > (9735) 382.502868652344 > (9735) > (9735) 122 > (9735) G > (9735) 8 > (9735) MyriaScreenII > (9735) http://myriascreen.com/ > (9735) C1(CC=2NC(=C(C(OCC)=O)C(C2C(C1)=O)c1ccc(cc1)N(C)C)C)(C)C > (9735) ethyl 4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroqu inoline-3-carboxylate > (9735) 5 > (9735) 4 > (9735) 3 > (9735) -5.49768209457397 > (9735) 5.63878774642944 > (9735) 3 > (9735) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 1.4400 -1.2300 0.0000 C 0 0 0 0 0 0 1.0800 -0.2900 0.0000 C 0 0 0 0 0 0 0.0800 -0.3400 0.0000 C 0 0 0 0 0 0 -0.1900 -1.3100 0.0000 C 0 0 0 0 0 0 0.6500 -1.8500 0.0000 S 0 0 0 0 0 0 -1.1200 -1.6600 0.0000 C 0 0 0 0 0 0 -1.2800 -2.6500 0.0000 O 0 0 0 0 0 0 -1.8900 -1.0300 0.0000 O 0 0 0 0 0 0 -2.7600 -1.5200 0.0000 C 0 0 0 0 0 0 -3.6200 -1.0200 0.0000 C 0 0 0 0 0 0 -0.5500 0.4400 0.0000 C 0 0 0 0 0 0 1.6300 0.5500 0.0000 C 0 0 0 0 0 0 2.6200 0.4800 0.0000 O 0 0 0 0 0 0 1.1700 1.4300 0.0000 O 0 0 0 0 0 0 1.7200 2.2700 0.0000 C 0 0 0 0 0 0 1.2700 3.1700 0.0000 C 0 0 0 0 0 0 2.4000 -1.4900 0.0000 N 0 0 0 0 0 0 2.6500 -2.4600 0.0000 C 0 0 0 0 0 0 3.6200 -2.7200 0.0000 O 0 0 0 0 0 0 1.9400 -3.1700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 17 1 0 2 3 1 0 2 12 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > (9736) ST095473 > (9736) C13H17NO5S > (9736) 299.347717285156 > (9736) > (9736) 122 > (9736) H > (9736) 8 > (9736) MyriaScreenII > (9736) http://myriascreen.com/ > (9736) c1(c(c(C)c(s1)C(=O)OCC)C(=O)OCC)NC(=O)C > (9736) ethyl 2-(acetylamino)-5-(ethoxycarbonyl)-4-methylthiophene-3-carboxylate > (9736) 6 > (9736) 4 > (9736) 6 > (9736) -3.79998421669006 > (9736) 2.06056952476501 > (9736) 5 > (9736) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -0.5200 0.8500 0.0000 N 0 0 0 0 0 0 -1.5200 0.8500 0.0000 N 0 0 0 0 0 0 -1.8300 1.8000 0.0000 N 0 0 0 0 0 0 -1.0200 2.3900 0.0000 N 0 0 0 0 0 0 -0.2100 1.8000 0.0000 C 0 0 0 0 0 0 0.0600 0.0400 0.0000 C 0 0 0 0 0 0 -0.3500 -0.8700 0.0000 C 0 0 0 0 0 0 0.2400 -1.6800 0.0000 C 0 0 0 0 0 0 1.2400 -1.5800 0.0000 C 0 0 0 0 0 0 1.6500 -0.6600 0.0000 C 0 0 0 0 0 0 1.0600 0.1400 0.0000 C 0 0 0 0 0 0 1.8300 -2.3900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 6 1 0 2 3 2 0 3 4 1 0 4 5 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 12 1 0 10 11 2 0 M END > (9737) ST095474 > (9737) C7H6N4O > (9737) 162.151000976563 > (9737) > (9737) 122 > (9737) A > (9737) 9 > (9737) MyriaScreenII > (9737) http://myriascreen.com/ > (9737) n1(nnnc1)c1ccc(cc1)O > (9737) 4-(1,2,3,4-tetraazolyl)phenol > (9737) 5 > (9737) 4 > (9737) 1 > (9737) -2.79891347885132 > (9737) 0.965096950531006 > (9737) 1 > (9737) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 O 0 0 0 0 0 0 2.1700 -1.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 11 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 13 2 0 10 11 2 0 11 12 1 0 M END > (9738) ST095475 > (9738) C10H9NO2 > (9738) 175.186996459961 > (9738) > (9738) 122 > (9738) B > (9738) 9 > (9738) MyriaScreenII > (9738) http://myriascreen.com/ > (9738) c1cccc2c1n(c(cc2O)=O)C > (9738) 4-hydroxy-1-methylhydroquinolin-2-one > (9738) 3 > (9738) 4 > (9738) 1 > (9738) -3.0916428565979 > (9738) 1.17903661727905 > (9738) 2 > (9738) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0100 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 0.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8600 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 1.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.5000 0.0000 O 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.0000 0.0000 C 0 0 0 0 0 0 2.6000 0.5000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 9 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 5 7 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (9739) ST095477 > (9739) C10H15NO > (9739) 165.235244750977 > (9739) HCl > (9739) 122 > (9739) C > (9739) 9 > (9739) MyriaScreenII > (9739) http://myriascreen.com/ > (9739) c1(cc(cc(c1)C)C)OCCN > (9739) 2-(3,5-dimethylphenoxy)ethylamine > (9739) 2 > (9739) 4 > (9739) 2 > (9739) -3.3555281162262 > (9739) 2.27831077575684 > (9739) 1 > (9739) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 1.3700 0.3600 0.0000 C 0 0 0 0 0 0 1.6800 -0.5900 0.0000 C 0 0 0 0 0 0 2.5400 -1.0900 0.0000 N 0 0 0 0 0 0 0.8700 -1.1800 0.0000 S 0 0 0 0 0 0 0.0600 -0.5900 0.0000 C 0 0 0 0 0 0 0.3700 0.3600 0.0000 C 0 0 0 0 0 0 -0.1300 1.2300 0.0000 C 0 0 0 0 0 0 -0.8100 -1.0900 0.0000 C 0 0 0 0 0 0 -0.8100 -2.0900 0.0000 O 0 0 0 0 0 0 -1.6800 -0.5900 0.0000 O 0 0 0 0 0 0 -2.5400 -1.0900 0.0000 C 0 0 0 0 0 0 1.8700 1.2300 0.0000 C 0 0 0 0 0 0 2.3700 2.0900 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 8 1 0 6 7 1 0 8 9 2 0 8 10 1 0 10 11 1 0 12 13 3 0 M END > (9740) ST095482 > (9740) C8H8N2O2S > (9740) 196.229797363281 > (9740) > (9740) 122 > (9740) D > (9740) 9 > (9740) MyriaScreenII > (9740) http://myriascreen.com/ > (9740) c1(c(sc(c1C)C(=O)OC)N)C#N > (9740) methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate > (9740) 4 > (9740) 4 > (9740) 2 > (9740) -2.97915816307068 > (9740) 1.02318608760834 > (9740) 2 > (9740) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -0.5900 -0.5700 0.0000 C 0 0 0 0 0 0 -0.0400 -1.3500 0.0000 C 0 0 0 0 0 0 -0.5900 -2.1900 0.0000 N 0 0 0 0 0 0 -1.5400 -1.8900 0.0000 C 0 0 0 0 0 0 -1.5400 -0.8700 0.0000 C 0 0 0 0 0 0 -2.4200 -0.3800 0.0000 C 0 0 0 0 0 0 -3.3000 -0.8700 0.0000 C 0 0 0 0 0 0 -3.3000 -1.8900 0.0000 C 0 0 0 0 0 0 -2.4200 -2.3700 0.0000 C 0 0 0 0 0 0 -4.1800 -0.3500 0.0000 C 0 0 0 0 0 0 -5.0500 -0.8700 0.0000 C 0 0 0 0 0 0 0.9600 -1.3500 0.0000 O 0 0 0 0 0 0 0.3400 -0.2800 0.0000 C 0 0 0 0 0 0 0.5400 0.6600 0.0000 C 0 0 0 0 0 0 1.4500 1.0400 0.0000 C 0 0 0 0 0 0 1.6100 2.0200 0.0000 C 0 0 0 0 0 0 2.5300 2.3700 0.0000 C 0 0 0 0 0 0 3.3200 1.7500 0.0000 C 0 0 0 0 0 0 3.1600 0.7500 0.0000 C 0 0 0 0 0 0 2.2100 0.3800 0.0000 C 0 0 0 0 0 0 4.2700 2.0800 0.0000 C 0 0 0 0 0 0 5.0500 1.4400 0.0000 C 0 0 0 0 0 0 -0.3100 1.2100 0.0000 O 0 0 0 0 0 0 -1.1300 0.2300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 1 24 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 10 1 0 8 9 2 0 10 11 1 0 13 14 1 0 14 15 1 0 14 23 2 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 18 21 1 0 19 20 1 0 21 22 1 0 M END > (9741) ST095484 > (9741) C20H21NO3 > (9741) 323.391693115234 > (9741) > (9741) 122 > (9741) E > (9741) 9 > (9741) MyriaScreenII > (9741) http://myriascreen.com/ > (9741) C1(C(c2c(ccc(c2)CC)N1)(CC(c1ccc(cc1)CC)=O)O)=O > (9741) 5-ethyl-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindolin-2-one > (9741) 4 > (9741) 4 > (9741) 4 > (9741) -4.6426944732666 > (9741) 4.26243734359741 > (9741) 3 > (9741) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -0.8800 -1.1200 0.0000 O 0 0 0 0 0 0 0.1200 -1.1200 0.0000 C 0 0 0 0 0 0 0.4400 -0.1700 0.0000 C 0 0 0 0 0 0 -0.3800 0.4200 0.0000 C 0 0 0 0 0 0 -1.1800 -0.1700 0.0000 C 0 0 0 0 0 0 -2.1300 0.1400 0.0000 C 0 0 0 0 0 0 -0.3800 1.4200 0.0000 C 0 0 0 0 0 0 0.4900 1.9300 0.0000 O 0 0 0 0 0 0 -1.2500 1.9200 0.0000 N 0 0 0 0 0 0 1.3900 0.1400 0.0000 C 0 0 0 0 0 0 2.1300 -0.5300 0.0000 O 0 0 0 0 0 0 1.6000 1.1200 0.0000 N 0 0 0 0 0 0 0.7100 -1.9300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 13 1 0 3 4 1 0 3 10 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 10 11 2 0 10 12 1 0 M END > (9742) ST095486 > (9742) C8H10N2O3 > (9742) 182.179077148438 > (9742) > (9742) 122 > (9742) F > (9742) 9 > (9742) MyriaScreenII > (9742) http://myriascreen.com/ > (9742) o1c(c(C(=O)N)c(c1C)C(=O)N)C > (9742) 2,5-dimethylfuran-3,4-dicarboxamide > (9742) 5 > (9742) 4 > (9742) 2 > (9742) -2.18373322486877 > (9742) -0.665067613124847 > (9742) 3 > (9742) 4 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 1.0300 -0.5300 0.0000 N 0 0 0 0 0 0 1.6700 -1.3100 0.0000 C 0 0 0 0 0 0 1.0700 -2.1500 0.0000 N 0 0 0 0 0 0 0.1000 -1.8700 0.0000 C 0 0 0 0 0 0 0.1000 -0.8800 0.0000 C 0 0 0 0 0 0 -0.7700 -0.3700 0.0000 C 0 0 0 0 0 0 -1.6100 -0.8800 0.0000 C 0 0 0 0 0 0 -1.6100 -1.8700 0.0000 C 0 0 0 0 0 0 -0.7700 -2.3800 0.0000 C 0 0 0 0 0 0 -2.4700 -2.3600 0.0000 N 0 0 0 0 0 0 1.2700 0.4300 0.0000 C 0 0 0 0 0 0 0.5500 1.1200 0.0000 C 0 0 0 0 0 0 0.7900 2.0900 0.0000 C 0 0 0 0 0 0 1.7500 2.3800 0.0000 C 0 0 0 0 0 0 2.4700 1.6900 0.0000 C 0 0 0 0 0 0 2.2300 0.7000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (9743) ST095488 > (9743) C13H17N3 > (9743) 215.298202514648 > (9743) > (9743) 122 > (9743) G > (9743) 9 > (9743) MyriaScreenII > (9743) http://myriascreen.com/ > (9743) n1(cnc2c1ccc(N)c2)C1CCCCC1 > (9743) 1-cyclohexylbenzimidazole-5-ylamine > (9743) 3 > (9743) 4 > (9743) 1 > (9743) -4.08590173721313 > (9743) 3.63149690628052 > (9743) 0 > (9743) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 2.5700 0.0400 0.0000 C 0 0 0 0 0 0 1.5400 0.0400 0.0000 C 0 0 0 0 0 0 0.9900 -0.7700 0.0000 S 0 0 0 0 0 0 0.0400 -0.4800 0.0000 C 0 0 0 0 0 0 0.0400 0.5100 0.0000 C 0 0 0 0 0 0 -0.8200 1.0300 0.0000 C 0 0 0 0 0 0 -1.7000 0.5100 0.0000 C 0 0 0 0 0 0 -1.7000 -0.5200 0.0000 C 0 0 0 0 0 0 -0.8200 -0.9900 0.0000 C 0 0 0 0 0 0 -2.5700 -1.0300 0.0000 N 0 0 0 0 0 0 0.9900 0.8100 0.0000 N 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 11 2 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 5 11 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 M END > (9744) ST095490 > (9744) C8H8N2S > (9744) 164.231002807617 > (9744) HCl > (9744) 122 > (9744) H > (9744) 9 > (9744) MyriaScreenII > (9744) http://myriascreen.com/ > (9744) Cc1sc2c(n1)ccc(N)c2 > (9744) 2-methylbenzothiazole-6-ylamine > (9744) 2 > (9744) 4 > (9744) 0 > (9744) -3.33242893218994 > (9744) 2.24479150772095 > (9744) 0 > (9744) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 16 0 0 0 0 0 0 0 0999 V2000 -0.4800 -0.6400 0.0000 C 0 0 0 0 0 0 -0.1800 -1.5900 0.0000 C 0 0 0 0 0 0 -0.8500 -2.3400 0.0000 C 0 0 0 0 0 0 -1.8100 -2.1500 0.0000 C 0 0 0 0 0 0 -2.1400 -1.1800 0.0000 C 0 0 0 0 0 0 -1.4600 -0.4300 0.0000 C 0 0 0 0 0 0 0.8300 -1.5900 0.0000 O 0 0 0 0 0 0 1.1100 -0.6400 0.0000 C 0 0 0 0 0 0 0.3100 -0.0700 0.0000 C 0 0 0 0 0 0 0.4100 0.9200 0.0000 C 0 0 0 0 0 0 1.3000 1.3400 0.0000 C 0 0 0 0 0 0 2.1400 0.7300 0.0000 C 0 0 0 0 0 0 2.0300 -0.2600 0.0000 C 0 0 0 0 0 0 1.4000 2.3400 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 9 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 2 0 M END > (9745) ST095492 > (9745) C12H13NO > (9745) 187.241363525391 > (9745) HCl > (9745) 122 > (9745) A > (9745) 10 > (9745) MyriaScreenII > (9745) http://myriascreen.com/ > (9745) c12c(oc3c1cc(N)cc3)CCCC2 > (9745) 1,2,3,4-tetrahydrobenzo[d]benzo[2,1-b]furan-8-ylamine > (9745) 2 > (9745) 4 > (9745) 0 > (9745) -3.94480991363525 > (9745) 3.80521249771118 > (9745) 1 > (9745) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.3800 -0.4100 0.0000 C 0 0 0 0 0 0 0.5900 0.5700 0.0000 N 0 0 0 0 0 0 1.5800 0.6800 0.0000 C 0 0 0 0 0 0 1.9900 -0.2300 0.0000 C 0 0 0 0 0 0 1.2500 -0.9100 0.0000 O 0 0 0 0 0 0 2.5800 0.6800 0.0000 C 0 0 0 0 0 0 3.0800 1.5400 0.0000 O 0 0 0 0 0 0 1.0800 1.5400 0.0000 C 0 0 0 0 0 0 1.5800 2.4100 0.0000 O 0 0 0 0 0 0 -0.4900 -0.9100 0.0000 C 0 0 0 0 0 0 -0.4900 -1.9100 0.0000 C 0 0 0 0 0 0 -1.3600 -2.4100 0.0000 C 0 0 0 0 0 0 -2.2200 -1.9100 0.0000 C 0 0 0 0 0 0 -2.2200 -0.9000 0.0000 C 0 0 0 0 0 0 -1.3500 -0.4000 0.0000 C 0 0 0 0 0 0 -3.0900 -2.4000 0.0000 Cl 0 0 0 0 0 0 0.3800 -2.4100 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 6 1 0 3 8 1 0 4 5 1 0 6 7 1 0 8 9 1 0 10 11 2 0 10 15 1 0 11 12 1 0 11 17 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 M END > (9746) ST095497 > (9746) C11H11Cl2NO3 > (9746) 276.118682861328 > (9746) > (9746) 122 > (9746) B > (9746) 10 > (9746) MyriaScreenII > (9746) http://myriascreen.com/ > (9746) C1(=NC(CO)(CO)CO1)c1c(cc(cc1)Cl)Cl > (9746) [2-(2,4-dichlorophenyl)-4-(hydroxymethyl)-1,3-oxazolin-4-yl]methan-1-ol > (9746) 4 > (9746) 4 > (9746) 5 > (9746) -3.4316029548645 > (9746) 1.68189871311188 > (9746) 3 > (9746) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.0100 0.0000 0.0000 C 0 0 0 0 0 0 -0.0100 1.0000 0.0000 C 0 0 0 0 0 0 -0.0100 2.0000 0.0000 C 0 0 0 0 0 0 -0.0100 2.5900 0.0000 N 0 0 0 0 0 0 0.8700 1.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.9800 0.0000 N 0 0 0 0 0 0 1.7200 -0.0200 0.0000 C 0 0 0 0 0 0 0.8500 -0.5100 0.0000 C 0 0 0 0 0 0 0.8500 -1.5100 0.0000 C 0 0 0 0 0 0 -0.0100 -2.0100 0.0000 C 0 0 0 0 0 0 -0.8800 -1.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5100 0.0000 C 0 0 0 0 0 0 -1.7400 -0.0100 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5100 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5100 0.0000 C 0 0 0 0 0 0 -1.7400 -2.0100 0.0000 C 0 0 0 0 0 0 2.6000 1.4800 0.0000 C 0 0 0 0 0 0 -0.8800 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 12 1 0 1 18 1 0 2 3 1 0 2 5 1 0 3 4 3 0 5 6 1 0 6 7 1 0 6 17 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 M END > (9747) ST095499 > (9747) C15H18N2O > (9747) 242.32080078125 > (9747) > (9747) 122 > (9747) C > (9747) 10 > (9747) MyriaScreenII > (9747) http://myriascreen.com/ > (9747) c12C3(C(C#N)CN(CC3CCc1cccc2)C)O > (9747) 10b-hydroxy-3-methyl-5,6,10b,4a-tetrahydronaphtho[2,1-c]piperidinecarbonitrile > (9747) 3 > (9747) 4 > (9747) 1 > (9747) -3.59994435310364 > (9747) 1.7200483083725 > (9747) 1 > (9747) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.9600 0.2900 0.0000 N 0 0 0 0 0 0 0.9700 -0.7100 0.0000 C 0 0 0 0 0 0 1.9200 -1.0100 0.0000 N 0 0 0 0 0 0 2.5000 -0.2000 0.0000 C 0 0 0 0 0 0 1.9100 0.6100 0.0000 C 0 0 0 0 0 0 0.1600 -1.3000 0.0000 C 0 0 0 0 0 0 -0.7600 -0.9000 0.0000 C 0 0 0 0 0 0 0.2700 -2.2900 0.0000 C 0 0 0 0 0 0 0.1000 0.7900 0.0000 C 0 0 0 0 0 0 0.1100 1.8000 0.0000 C 0 0 0 0 0 0 -0.7600 2.3000 0.0000 C 0 0 0 0 0 0 -1.6300 1.8100 0.0000 C 0 0 0 0 0 0 -2.4900 2.3200 0.0000 N 0 0 0 0 0 0 -1.6400 0.8100 0.0000 C 0 0 0 0 0 0 -0.7800 0.3000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 1 0 6 8 1 0 9 10 2 0 9 15 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 M END > (9748) ST095506 > (9748) C12H15N3 > (9748) 201.27131652832 > (9748) > (9748) 122 > (9748) D > (9748) 10 > (9748) MyriaScreenII > (9748) http://myriascreen.com/ > (9748) n1(c(ncc1)C(C)C)c1ccc(cc1)N > (9748) 4-[2-(methylethyl)imidazolyl]phenylamine > (9748) 3 > (9748) 4 > (9748) 1 > (9748) -3.7096848487854 > (9748) 2.74332189559937 > (9748) 0 > (9748) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.4300 0.5300 0.0000 C 0 0 0 0 0 0 -1.2900 0.0300 0.0000 C 0 0 0 0 0 0 -2.1600 0.5300 0.0000 C 0 0 0 0 0 0 -2.1600 1.5300 0.0000 C 0 0 0 0 0 0 -1.2900 2.0300 0.0000 C 0 0 0 0 0 0 -0.4300 1.5300 0.0000 C 0 0 0 0 0 0 -3.0200 2.0300 0.0000 F 0 0 0 0 0 0 0.4400 0.0300 0.0000 C 0 0 0 0 0 0 1.3500 0.4400 0.0000 C 0 0 0 0 0 0 2.0200 -0.3000 0.0000 C 0 0 0 0 0 0 1.5200 -1.1700 0.0000 N 0 0 0 0 0 0 2.0200 -2.0300 0.0000 C 0 0 0 0 0 0 0.5500 -0.9600 0.0000 N 0 0 0 0 0 0 3.0200 -0.3000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 8 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 8 9 1 0 8 13 2 0 9 10 2 0 10 11 1 0 10 14 1 0 11 12 1 0 11 13 1 0 M END > (9749) ST095511 > (9749) C10H10FN3 > (9749) 191.208023071289 > (9749) > (9749) 122 > (9749) E > (9749) 10 > (9749) MyriaScreenII > (9749) http://myriascreen.com/ > (9749) c1(ccc(cc1)F)c1cc(n(n1)C)N > (9749) 3-(4-fluorophenyl)-1-methylpyrazole-5-ylamine > (9749) 3 > (9749) 4 > (9749) 0 > (9749) -3.65705275535584 > (9749) 3.13841986656189 > (9749) 0 > (9749) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -2.2900 -0.4000 0.0000 C 0 0 0 0 0 0 -3.1600 0.1000 0.0000 C 0 0 0 0 0 0 -3.1600 1.1000 0.0000 C 0 0 0 0 0 0 -2.2900 1.6000 0.0000 C 0 0 0 0 0 0 -1.4300 1.1000 0.0000 C 0 0 0 0 0 0 -1.4300 0.1000 0.0000 C 0 0 0 0 0 0 -0.5600 -0.4000 0.0000 C 0 0 0 0 0 0 -0.4500 -1.3900 0.0000 C 0 0 0 0 0 0 0.5200 -1.6000 0.0000 S 0 0 0 0 0 0 1.0200 -0.7400 0.0000 C 0 0 0 0 0 0 2.0200 -0.7400 0.0000 N 0 0 0 0 0 0 2.5200 -1.6000 0.0000 C 0 0 0 0 0 0 3.5200 -1.6000 0.0000 C 0 0 0 0 0 0 4.0200 -0.7400 0.0000 O 0 0 0 0 0 0 3.5200 0.1300 0.0000 C 0 0 0 0 0 0 2.5200 0.1300 0.0000 C 0 0 0 0 0 0 0.3500 0.0100 0.0000 N 0 0 0 0 0 0 -4.0200 1.6000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 3 18 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 17 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 17 2 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (9750) ST095513 > (9750) C13H15N3OS > (9750) 261.347717285156 > (9750) > (9750) 122 > (9750) F > (9750) 10 > (9750) MyriaScreenII > (9750) http://myriascreen.com/ > (9750) c1cc(ccc1c1nc(sc1)N1CCOCC1)N > (9750) 4-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenylamine > (9750) 4 > (9750) 4 > (9750) 0 > (9750) -3.59870719909668 > (9750) 1.57634031772614 > (9750) 1 > (9750) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 0.0000 0.2400 0.0000 C 0 0 0 0 0 0 -0.8700 0.7400 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 C 0 0 0 0 0 0 -0.0100 2.2500 0.0000 C 0 0 0 0 0 0 0.8600 1.7500 0.0000 C 0 0 0 0 0 0 0.8600 0.7400 0.0000 C 0 0 0 0 0 0 1.7300 0.2400 0.0000 O 0 0 0 0 0 0 1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 2.6000 -1.2500 0.0000 C 0 0 0 0 0 0 2.6000 -2.2500 0.0000 N 0 0 0 0 0 0 1.7200 2.2500 0.0000 C 0 0 0 0 0 0 -1.7400 0.2400 0.0000 C 0 0 0 0 0 0 -1.7400 -0.7500 0.0000 C 0 0 0 0 0 0 -2.6000 0.7400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 12 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 11 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 12 13 1 0 12 14 1 0 M END > (9751) ST095517 > (9751) C12H19NO > (9751) 193.289001464844 > (9751) HCl > (9751) 122 > (9751) G > (9751) 10 > (9751) MyriaScreenII > (9751) http://myriascreen.com/ > (9751) c1c(ccc(c1OCCN)C)C(C)C > (9751) 2-[2-methyl-5-(methylethyl)phenoxy]ethylamine > (9751) 2 > (9751) 4 > (9751) 4 > (9751) -3.79337453842163 > (9751) 3.19058871269226 > (9751) 1 > (9751) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -2.1600 2.0000 0.0000 C 0 0 0 0 0 0 -2.1600 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5100 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 N 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -1.3000 2.5100 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 1.3000 -2.0000 0.0000 C 0 0 0 0 0 0 2.1600 -2.5100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > (9752) ST095518 > (9752) C9H20N2 > (9752) 156.271286010742 > (9752) 2HBr > (9752) 122 > (9752) H > (9752) 10 > (9752) MyriaScreenII > (9752) http://myriascreen.com/ > (9752) C1CCN(CC1)CCCCN > (9752) 4-piperidylbutylamine > (9752) 2 > (9752) 4 > (9752) 3 > (9752) -3.03602457046509 > (9752) 1.18613064289093 > (9752) 0 > (9752) 2 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 6.4400 3.7200 0.0000 N 0 0 0 0 0 0 7.2800 3.2300 0.0000 C 0 0 0 0 0 0 7.2800 2.2500 0.0000 C 0 0 0 0 0 0 6.4300 1.7600 0.0000 C 0 0 0 0 0 0 5.5900 3.2300 0.0000 C 0 0 0 0 0 0 4.6100 3.3500 0.0000 O 0 0 0 0 0 0 6.4300 0.7900 0.0000 C 0 0 0 0 0 0 7.2700 0.3000 0.0000 C 0 0 0 0 0 0 8.1200 0.7800 0.0000 C 0 0 0 0 0 0 8.1300 1.7600 0.0000 C 0 0 0 0 0 0 7.2800 4.2000 0.0000 C 0 0 0 0 0 0 8.1200 4.6900 0.0000 C 0 0 0 0 0 0 8.1200 5.6700 0.0000 C 0 0 0 0 0 0 7.2700 6.1500 0.0000 C 0 0 0 0 0 0 6.4300 5.6600 0.0000 C 0 0 0 0 0 0 6.4300 4.6900 0.0000 C 0 0 0 0 0 0 8.1300 2.7300 0.0000 O 0 0 0 0 0 0 5.6000 4.2000 0.0000 C 0 0 0 0 0 0 4.6200 4.2100 0.0000 C 0 0 0 0 0 0 4.1300 3.3600 0.0000 C 0 0 0 0 0 0 3.1500 3.3600 0.0000 C 0 0 0 0 0 0 2.6600 4.2100 0.0000 C 0 0 0 0 0 0 1.6900 4.2100 0.0000 C 0 0 0 0 0 0 1.2000 5.0500 0.0000 C 0 0 0 0 0 0 1.6900 5.1900 0.0000 C 0 0 0 0 0 0 1.2000 3.3700 0.0000 C 0 0 0 0 0 0 3.1500 5.0500 0.0000 C 0 0 0 0 0 0 4.1300 5.0500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 18 1 0 2 3 1 0 2 11 1 0 2 17 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 18 19 1 0 19 20 2 0 19 28 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 27 1 0 23 24 1 0 23 25 1 0 23 26 1 0 27 28 2 0 M END > (9753) ST095526 > (9753) C25H25NO2 > (9753) 371.479034423828 > (9753) > (9753) 122 > (9753) A > (9753) 11 > (9753) MyriaScreenII > (9753) http://myriascreen.com/ > (9753) N1(C(c2ccccc2C1=O)(c1ccccc1)O)Cc1ccc(C(C)(C)C)cc1 > (9753) 2-{[4-(tert-butyl)phenyl]methyl}-3-hydroxy-3-phenylisoindolin-1-one > (9753) 3 > (9753) 3 > (9753) 2 > (9753) -5.93345642089844 > (9753) 7.1734766960144 > (9753) 2 > (9753) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.4400 -0.5100 0.0000 N 0 0 0 0 0 0 0.4400 0.5100 0.0000 C 0 0 0 0 0 0 -0.4200 1.0100 0.0000 C 0 0 0 0 0 0 -0.4200 2.0000 0.0000 C 0 0 0 0 0 0 -1.3100 2.4900 0.0000 N 0 0 0 0 0 0 0.4400 2.4900 0.0000 C 0 0 0 0 0 0 1.3100 2.0000 0.0000 C 0 0 0 0 0 0 1.3100 1.0100 0.0000 C 0 0 0 0 0 0 1.3100 -1.0100 0.0000 C 0 0 0 0 0 0 1.3100 -2.0000 0.0000 C 0 0 0 0 0 0 0.4400 -2.4900 0.0000 O 0 0 0 0 0 0 -0.4200 -2.0000 0.0000 C 0 0 0 0 0 0 -0.4200 -1.0100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 13 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (9754) ST095527 > (9754) C10H14N2O > (9754) 178.234039306641 > (9754) > (9754) 122 > (9754) B > (9754) 11 > (9754) MyriaScreenII > (9754) http://myriascreen.com/ > (9754) N1(c2cc(N)ccc2)CCOCC1 > (9754) 3-morpholin-4-ylphenylamine > (9754) 3 > (9754) 4 > (9754) 0 > (9754) -3.08964443206787 > (9754) 1.31146919727325 > (9754) 1 > (9754) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 -0.1000 0.4900 0.0000 C 0 0 0 0 0 0 -1.1000 0.4900 0.0000 C 0 0 0 0 0 0 -1.6000 1.3600 0.0000 N 0 0 0 0 0 0 -1.1000 2.2300 0.0000 C 0 0 0 0 0 0 -0.1000 2.2300 0.0000 N 0 0 0 0 0 0 0.4000 1.3600 0.0000 C 0 0 0 0 0 0 0.9000 2.2300 0.0000 C 0 0 0 0 0 0 0.4000 3.0900 0.0000 C 0 0 0 0 0 0 0.9000 3.9600 0.0000 C 0 0 0 0 0 0 1.9000 3.9600 0.0000 C 0 0 0 0 0 0 2.4000 3.1000 0.0000 C 0 0 0 0 0 0 1.9000 2.2300 0.0000 C 0 0 0 0 0 0 2.4000 4.8300 0.0000 I 0 0 0 0 0 0 -1.7600 2.9700 0.0000 N 0 0 0 0 0 0 -2.6800 2.5600 0.0000 C 0 0 0 0 0 0 -2.5800 1.5700 0.0000 C 0 0 0 0 0 0 -3.3800 0.9800 0.0000 C 0 0 0 0 0 0 -4.3000 1.3900 0.0000 C 0 0 0 0 0 0 -4.4000 2.3800 0.0000 C 0 0 0 0 0 0 -3.5900 2.9700 0.0000 C 0 0 0 0 0 0 -1.6000 -0.3700 0.0000 C 0 0 0 0 0 0 0.4000 -0.3700 0.0000 C 0 0 0 0 0 0 1.4000 -0.3700 0.0000 O 0 0 0 0 0 0 -0.1000 -1.2400 0.0000 C 0 0 0 0 0 0 -1.1000 -1.2400 0.0000 C 0 0 0 0 0 0 -1.6000 -2.1100 0.0000 C 0 0 0 0 0 0 -1.1000 -2.9700 0.0000 C 0 0 0 0 0 0 -0.1000 -2.9700 0.0000 C 0 0 0 0 0 0 0.4000 -2.1000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 14 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 2 0 8 9 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 14 15 1 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 22 23 2 0 22 24 1 0 24 25 1 0 24 29 2 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 M END > (9755) ST095533 > (9755) C24H18IN3O > (9755) 491.331024169922 > (9755) > (9755) 122 > (9755) C > (9755) 11 > (9755) MyriaScreenII > (9755) http://myriascreen.com/ > (9755) C1(=C(n2c3c(cccc3)nc2NC1c1ccc(cc1)I)C)C(=O)c1ccccc1 > (9755) 2-(4-iodophenyl)-4-methyl(1,2,5-trihydropyrimidino[1,2-a]benzimidazol-3-yl) ph enyl ketone > (9755) 4 > (9755) 3 > (9755) 1 > (9755) -5.99194955825806 > (9755) 6.5887336730957 > (9755) 1 > (9755) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.5400 1.2000 0.0000 C 0 0 0 0 0 0 -0.3800 0.8600 0.0000 N 0 0 0 0 0 0 -0.3800 -0.1100 0.0000 C 0 0 0 0 0 0 0.5700 -0.4200 0.0000 C 0 0 0 0 0 0 1.1600 0.4000 0.0000 S 0 0 0 0 0 0 1.0000 -1.3400 0.0000 C 0 0 0 0 0 0 0.4100 -2.1700 0.0000 N 0 0 0 0 0 0 0.8200 -3.0600 0.0000 C 0 0 0 0 0 0 0.2700 -3.8800 0.0000 C 0 0 0 0 0 0 -0.7400 -3.8000 0.0000 C 0 0 0 0 0 0 -1.1600 -2.8800 0.0000 C 0 0 0 0 0 0 -0.5600 -2.0600 0.0000 C 0 0 0 0 0 0 0.8500 2.1600 0.0000 N 0 0 0 0 0 0 0.1600 2.9100 0.0000 C 0 0 0 0 0 0 -0.7900 2.6600 0.0000 O 0 0 0 0 0 0 0.4300 3.8800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 2 0 14 16 1 0 M END > (9756) ST095539 > (9756) C11H17N3OS > (9756) 239.341598510742 > (9756) > (9756) 122 > (9756) D > (9756) 11 > (9756) MyriaScreenII > (9756) http://myriascreen.com/ > (9756) c1(ncc(s1)CN1CCCCC1)NC(=O)C > (9756) N-[5-(piperidylmethyl)-1,3-thiazol-2-yl]acetamide > (9756) 4 > (9756) 4 > (9756) 1 > (9756) -3.32853484153748 > (9756) 1.01012551784515 > (9756) 1 > (9756) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 0.7400 1.0900 0.0000 S 0 0 0 0 0 0 1.1500 0.1800 0.0000 C 0 0 0 0 0 0 2.1400 0.2800 0.0000 N 0 0 0 0 0 0 2.3500 1.2500 0.0000 N 0 0 0 0 0 0 1.4800 1.7600 0.0000 C 0 0 0 0 0 0 1.3800 2.7500 0.0000 C 0 0 0 0 0 0 0.4700 3.1600 0.0000 C 0 0 0 0 0 0 0.3600 4.1500 0.0000 C 0 0 0 0 0 0 0.6400 -0.6900 0.0000 N 0 0 0 0 0 0 -0.3500 -0.6900 0.0000 C 0 0 0 0 0 0 -0.8500 -1.5600 0.0000 C 0 0 0 0 0 0 -0.3500 -2.4300 0.0000 C 0 0 0 0 0 0 -0.8500 -3.2900 0.0000 C 0 0 0 0 0 0 -1.8500 -3.2900 0.0000 C 0 0 0 0 0 0 -2.3500 -4.1500 0.0000 Cl 0 0 0 0 0 0 -2.3500 -2.4300 0.0000 C 0 0 0 0 0 0 -1.8500 -1.5600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 17 2 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 M END > (9757) ST095547 > (9757) C12H14ClN3S > (9757) 267.782073974609 > (9757) > (9757) 122 > (9757) E > (9757) 11 > (9757) MyriaScreenII > (9757) http://myriascreen.com/ > (9757) s1c(nnc1CCC)NCc1ccc(cc1)Cl > (9757) [(4-chlorophenyl)methyl](5-propyl(1,3,4-thiadiazol-2-yl))amine > (9757) 3 > (9757) 4 > (9757) 3 > (9757) -4.12123441696167 > (9757) 3.43290328979492 > (9757) 0 > (9757) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -0.2400 0.3300 0.0000 N 0 0 0 0 0 0 0.6000 0.8200 0.0000 C 0 0 0 0 0 0 1.5000 0.4200 0.0000 S 0 0 0 0 0 0 2.1500 1.1500 0.0000 C 0 0 0 0 0 0 1.6600 1.9900 0.0000 N 0 0 0 0 0 0 0.7100 1.7900 0.0000 N 0 0 0 0 0 0 3.1200 1.1500 0.0000 C 0 0 0 0 0 0 3.6100 0.3100 0.0000 C 0 0 0 0 0 0 -1.0800 -0.1500 0.0000 C 0 0 0 0 0 0 -1.9200 0.3300 0.0000 C 0 0 0 0 0 0 -1.9200 1.3100 0.0000 C 0 0 0 0 0 0 -0.2400 1.3100 0.0000 C 0 0 0 0 0 0 0.3600 2.1000 0.0000 O 0 0 0 0 0 0 -2.7600 1.7900 0.0000 C 0 0 0 0 0 0 -3.6100 1.3100 0.0000 C 0 0 0 0 0 0 -3.6100 0.3300 0.0000 C 0 0 0 0 0 0 -2.7600 -0.1500 0.0000 C 0 0 0 0 0 0 -0.2400 -0.6400 0.0000 C 0 0 0 0 0 0 -0.2400 -1.6100 0.0000 C 0 0 0 0 0 0 0.6000 -2.1000 0.0000 C 0 0 0 0 0 0 1.4500 -1.6100 0.0000 C 0 0 0 0 0 0 1.4500 -0.6400 0.0000 C 0 0 0 0 0 0 0.6000 -0.1500 0.0000 C 0 0 0 0 0 0 -1.9200 -0.6400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 12 1 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 9 10 1 0 9 18 1 0 9 24 1 0 10 11 2 0 10 17 1 0 11 12 1 0 11 14 1 0 12 13 2 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 2 0 18 23 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (9758) ST095556 > (9758) C18H15N3O2S > (9758) 337.402130126953 > (9758) > (9758) 122 > (9758) F > (9758) 11 > (9758) MyriaScreenII > (9758) http://myriascreen.com/ > (9758) N1(c2sc(CC)nn2)C(c2ccccc2C1=O)(c1ccccc1)O > (9758) 2-(5-ethyl(1,3,4-thiadiazol-2-yl))-3-hydroxy-3-phenylisoindolin-1-one > (9758) 5 > (9758) 4 > (9758) 2 > (9758) -4.48628425598145 > (9758) 3.42774057388306 > (9758) 2 > (9758) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.3600 0.3600 0.0000 C 0 0 0 0 0 0 0.5100 -0.1400 0.0000 C 0 0 0 0 0 0 0.5100 -1.1500 0.0000 C 0 0 0 0 0 0 -0.3500 -1.6500 0.0000 N 0 0 0 0 0 0 -1.2100 -1.1600 0.0000 C 0 0 0 0 0 0 -1.2200 -0.1500 0.0000 C 0 0 0 0 0 0 -2.0800 0.3500 0.0000 C 0 0 0 0 0 0 -2.9400 -0.1500 0.0000 C 0 0 0 0 0 0 -2.9400 -1.1500 0.0000 C 0 0 0 0 0 0 -2.0800 -1.6500 0.0000 C 0 0 0 0 0 0 1.2200 -1.8600 0.0000 C 0 0 0 0 0 0 2.2300 -1.8500 0.0000 C 0 0 0 0 0 0 2.9400 -1.1500 0.0000 C 0 0 0 0 0 0 2.9400 -0.1400 0.0000 C 0 0 0 0 0 0 2.2300 0.5700 0.0000 C 0 0 0 0 0 0 1.2200 0.5700 0.0000 C 0 0 0 0 0 0 -0.3600 1.3600 0.0000 C 0 0 0 0 0 0 0.4900 1.8600 0.0000 O 0 0 0 0 0 0 -1.2300 1.8500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 11 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 2 0 17 19 1 0 M END > (9759) ST095557 > (9759) C16H19NO2 > (9759) 257.332397460938 > (9759) > (9759) 122 > (9759) G > (9759) 11 > (9759) MyriaScreenII > (9759) http://myriascreen.com/ > (9759) C1(=C2C(CCCCCC2)Nc2c1cccc2)C(=O)O > (9759) 5,6,7,8,9,10,11,5a-octahydrocycloocta[2,1-b]quinoline-12-carboxylic acid > (9759) 3 > (9759) 4 > (9759) 2 > (9759) -4.2805290222168 > (9759) 4.36454629898071 > (9759) 2 > (9759) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.5000 -2.6000 0.0000 C 0 0 0 0 0 0 1.0000 -1.7300 0.0000 C 0 0 0 0 0 0 0.5000 -0.8600 0.0000 C 0 0 0 0 0 0 -0.5000 -0.8600 0.0000 C 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 -0.5000 0.8700 0.0000 O 0 0 0 0 0 0 -1.0000 1.7400 0.0000 C 0 0 0 0 0 0 -0.5000 2.6000 0.0000 C 0 0 0 0 0 0 -1.0000 3.4600 0.0000 N 0 0 0 0 0 0 -1.0000 -1.7300 0.0000 C 0 0 0 0 0 0 -0.5000 -2.6000 0.0000 C 0 0 0 0 0 0 1.0000 -3.4600 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 12 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 10 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 M END > (9760) ST095558 > (9760) C9H12ClNO > (9760) 185.653121948242 > (9760) HCl > (9760) 122 > (9760) H > (9760) 11 > (9760) MyriaScreenII > (9760) http://myriascreen.com/ > (9760) c1(Cl)ccc(cc1)COCCN > (9760) 2-[(4-chlorophenyl)methoxy]ethylamine > (9760) 2 > (9760) 4 > (9760) 3 > (9760) -3.12996888160706 > (9760) 1.45821833610535 > (9760) 1 > (9760) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.2200 -1.8300 0.0000 C 0 0 0 0 0 0 0.3200 -0.3800 0.0000 C 0 0 0 0 0 0 -0.3100 0.3700 0.0000 C 0 0 0 0 0 0 0.2200 1.8200 0.0000 C 0 0 0 0 0 0 1.0600 1.3300 0.0000 C 0 0 0 0 0 0 1.9200 1.8200 0.0000 C 0 0 0 0 0 0 1.9200 2.8100 0.0000 N 0 0 0 0 0 0 1.0600 3.3000 0.0000 C 0 0 0 0 0 0 0.2200 2.8100 0.0000 C 0 0 0 0 0 0 2.7700 3.3000 0.0000 C 0 0 0 0 0 0 -0.3600 1.9300 0.0000 O 0 0 0 0 0 0 -1.0700 -1.3400 0.0000 C 0 0 0 0 0 0 -1.9100 -1.8200 0.0000 C 0 0 0 0 0 0 -1.9200 -2.8100 0.0000 N 0 0 0 0 0 0 -1.0700 -3.3000 0.0000 C 0 0 0 0 0 0 -0.2200 -2.8100 0.0000 C 0 0 0 0 0 0 -2.7700 -3.2900 0.0000 C 0 0 0 0 0 0 0.3600 -1.9300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 12 1 0 1 16 1 0 1 18 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 10 1 0 8 9 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 M END > (9761) S754560 > (9761) C14H28N2O2 > (9761) 256.388610839844 > (9761) > (9761) 123 > (9761) A > (9761) 2 > (9761) MyriaScreenII > (9761) http://myriascreen.com/ > (9761) C1(CCC2(CCN(CC2)C)O)(CCN(CC1)C)O > (9761) 4-[2-(4-hydroxy-1-methyl(4-piperidyl))ethyl]-1-methylpiperidin-4-ol > (9761) 4 > (9761) 4 > (9761) 5 > (9761) -3.30781865119934 > (9761) 0.67895495891571 > (9761) 2 > (9761) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 0.8700 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 -2.6000 -1.7500 0.0000 O 0 0 0 0 0 0 -0.8700 1.2500 0.0000 O 0 0 0 0 0 0 1.7400 -0.2500 0.0000 C 0 0 0 0 0 0 2.6000 0.2500 0.0000 C 0 0 0 0 0 0 2.6000 1.2500 0.0000 C 0 0 0 0 0 0 1.7400 1.7500 0.0000 C 0 0 0 0 0 0 0.8700 1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 14 1 0 2 3 1 0 2 7 1 0 3 4 1 0 3 9 2 0 4 5 1 0 5 6 1 0 5 8 2 0 6 7 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (9762) S756687 > (9762) C10H16N2O2 > (9762) 196.249313354492 > (9762) > (9762) 123 > (9762) B > (9762) 2 > (9762) MyriaScreenII > (9762) http://myriascreen.com/ > (9762) C1(N2C(NC(CC2)=O)=O)CCCCC1 > (9762) 1-cyclohexyl-1,3,5,6-tetrahydropyrimidine-2,4-dione > (9762) 4 > (9762) 4 > (9762) 1 > (9762) -3.27179002761841 > (9762) 1.51409602165222 > (9762) 2 > (9762) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -3.0300 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 2.1700 0.5000 0.0000 O 0 0 0 0 0 0 1.3000 2.0000 0.0000 O 0 0 0 0 0 0 0.4300 -0.5000 0.0000 N 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 3.0300 -1.0000 0.0000 N 0 0 0 0 0 0 1.3000 -2.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 2 0 12 13 1 0 13 14 1 0 13 16 2 0 14 15 1 0 M END > (9763) S756717 > (9763) C11H14N2O3 > (9763) 222.243835449219 > (9763) > (9763) 123 > (9763) C > (9763) 2 > (9763) MyriaScreenII > (9763) http://myriascreen.com/ > (9763) c1cccc(c1)CC(C(O)=O)NC(CN)=O > (9763) 2-(2-aminoacetylamino)-3-phenylpropanoic acid > (9763) 5 > (9763) 4 > (9763) 5 > (9763) -2.54129433631897 > (9763) -0.258778780698776 > (9763) 3 > (9763) 4 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.3700 -0.4000 0.0000 C 0 0 0 0 0 0 -1.1900 0.1800 0.0000 C 0 0 0 0 0 0 -2.0100 -0.4000 0.0000 C 0 0 0 0 0 0 -1.7000 -1.3800 0.0000 C 0 0 0 0 0 0 -0.6800 -1.3800 0.0000 O 0 0 0 0 0 0 -1.1900 1.0600 0.0000 C 0 0 0 0 0 0 -1.9000 1.7700 0.0000 O 0 0 0 0 0 0 -0.4700 1.7700 0.0000 O 0 0 0 0 0 0 0.5900 -0.0800 0.0000 C 0 0 0 0 0 0 1.3300 -0.7600 0.0000 C 0 0 0 0 0 0 1.3900 -1.7700 0.0000 O 0 0 0 0 0 0 2.0100 -0.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 6 1 0 3 4 2 0 4 5 1 0 6 7 1 0 6 8 2 0 9 10 1 0 10 11 1 0 10 12 2 0 M END > (9764) S756830 > (9764) C7H6O5 > (9764) 170.121643066406 > (9764) > (9764) 123 > (9764) D > (9764) 2 > (9764) MyriaScreenII > (9764) http://myriascreen.com/ > (9764) c1(c(cco1)C(O)=O)CC(O)=O > (9764) 2-(carboxymethyl)furan-3-carboxylic acid > (9764) 5 > (9764) 4 > (9764) 5 > (9764) -2.49263548851013 > (9764) 0.640462636947632 > (9764) 5 > (9764) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 15 0 0 0 0 0 0 0 0999 V2000 -0.2300 1.0500 0.0000 C 0 0 0 0 0 0 0.2000 0.2700 0.0000 C 0 0 0 0 0 0 1.1700 -0.1100 0.0000 C 0 0 0 0 0 0 0.6700 -1.0200 0.0000 O 0 0 0 0 0 0 0.8000 0.7500 0.0000 C 0 0 0 0 0 0 1.5500 1.0800 0.0000 C 0 0 0 0 0 0 2.0300 0.4300 0.0000 C 0 0 0 0 0 0 -0.4500 -0.4500 0.0000 C 0 0 0 0 0 0 -1.2100 -0.0400 0.0000 N 0 0 0 0 0 0 -1.1800 0.9000 0.0000 C 0 0 0 0 0 0 -1.9800 1.3900 0.0000 O 0 0 0 0 0 0 -2.0300 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4500 -1.3900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 1 0 2 8 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 8 13 2 0 9 10 1 0 9 12 1 0 10 11 2 0 M END > (9765) S757373 > (9765) C9H11NO3 > (9765) 181.191284179688 > (9765) > (9765) 123 > (9765) E > (9765) 2 > (9765) MyriaScreenII > (9765) http://myriascreen.com/ > (9765) C1(C2C(C3CCC2O3)C(=O)N1C)=O > (9765) 4-methyl-10-oxa-4-azatricyclo[5.2.1.0<2,6>]decane-3,5-dione > (9765) 4 > (9765) 4 > (9765) 0 > (9765) -2.93348169326782 > (9765) 0.612645983695984 > (9765) 3 > (9765) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 0.5300 0.8600 0.0000 C 0 0 0 0 0 0 -0.4500 1.0100 0.0000 C 0 0 0 0 0 0 -1.3300 1.4800 0.0000 C 0 0 0 0 0 0 -1.3500 2.4800 0.0000 O 0 0 0 0 0 0 -2.1900 0.9700 0.0000 O 0 0 0 0 0 0 0.1700 -0.0700 0.0000 C 0 0 0 0 0 0 0.7900 -0.8500 0.0000 C 0 0 0 0 0 0 0.4300 -1.7800 0.0000 O 0 0 0 0 0 0 1.7800 -0.7000 0.0000 O 0 0 0 0 0 0 0.1900 1.8000 0.0000 C 0 0 0 0 0 0 0.8400 2.5700 0.0000 C 0 0 0 0 0 0 1.8200 2.4000 0.0000 C 0 0 0 0 0 0 2.1600 1.4500 0.0000 C 0 0 0 0 0 0 1.5100 0.6900 0.0000 C 0 0 0 0 0 0 2.8100 2.2300 0.0000 C 0 0 0 0 0 0 3.1600 1.2900 0.0000 O 0 0 0 0 0 0 3.4500 3.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 1 0 1 14 1 0 2 3 1 0 3 4 1 0 3 5 2 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 1 0 15 17 2 0 M END > (9766) S757896 > (9766) C11H16O6 > (9766) 244.244445800781 > (9766) > (9766) 123 > (9766) F > (9766) 2 > (9766) MyriaScreenII > (9766) http://myriascreen.com/ > (9766) C1(CC(O)=O)(CC(O)=O)CCC(CC1)C(O)=O > (9766) 4,4-bis(carboxymethyl)cyclohexanecarboxylic acid > (9766) 6 > (9766) 4 > (9766) 8 > (9766) -2.98062705993652 > (9766) 1.35050940513611 > (9766) 6 > (9766) 3 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -0.5000 0.1800 0.0000 C 0 0 0 0 0 0 0.3800 -0.3300 0.0000 C 0 0 0 0 0 0 0.3800 -1.3500 0.0000 C 0 0 0 0 0 0 -0.5000 -1.8500 0.0000 C 0 0 0 0 0 0 -1.3700 -1.3500 0.0000 C 0 0 0 0 0 0 -1.3700 -0.3300 0.0000 C 0 0 0 0 0 0 1.4200 0.1200 0.0000 S 0 0 0 0 0 0 1.5700 1.0600 0.0000 C 0 0 0 0 0 0 0.9100 1.8500 0.0000 C 0 0 0 0 0 0 -0.0600 1.8000 0.0000 C 0 0 0 0 0 0 -0.5900 1.0600 0.0000 C 0 0 0 0 0 0 -1.5700 1.3200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (9767) S759236 > (9767) C10H12OS > (9767) 180.27067565918 > (9767) > (9767) 123 > (9767) G > (9767) 2 > (9767) MyriaScreenII > (9767) http://myriascreen.com/ > (9767) c12c(cccc2)SCCCC1O > (9767) 2H,3H,4H,5H-benzo[f]thiepin-5-ol > (9767) 1 > (9767) 4 > (9767) 1 > (9767) -3.70336866378784 > (9767) 3.19673490524292 > (9767) 1 > (9767) 1 $$$$ 12131116032D http://www.chemnavigator.com 28 31 0 0 0 0 0 0 0 0999 V2000 0.5500 1.0600 0.0000 C 0 0 0 0 0 0 -0.4200 1.2000 0.0000 C 0 0 0 0 0 0 -1.0300 0.4400 0.0000 C 0 0 0 0 0 0 -0.6700 -0.4900 0.0000 O 0 0 0 0 0 0 -1.2900 -1.2600 0.0000 C 0 0 0 0 0 0 -2.2600 -1.1100 0.0000 C 0 0 0 0 0 0 -2.8800 -1.8800 0.0000 C 0 0 0 0 0 0 -2.5200 -2.8000 0.0000 C 0 0 0 0 0 0 -1.5500 -2.9500 0.0000 C 0 0 0 0 0 0 -0.9300 -2.1800 0.0000 O 0 0 0 0 0 0 -2.0100 0.5800 0.0000 C 0 0 0 0 0 0 -2.3700 1.4900 0.0000 C 0 0 0 0 0 0 -1.7500 2.2700 0.0000 C 0 0 0 0 0 0 -0.7800 2.1200 0.0000 C 0 0 0 0 0 0 1.1300 0.2600 0.0000 C 0 0 0 0 0 0 2.1000 0.3500 0.0000 N 0 0 0 0 0 0 2.4900 -0.5500 0.0000 C 0 0 0 0 0 0 1.7100 -1.2800 0.0000 C 0 0 0 0 0 0 0.8000 -0.8000 0.0000 N 0 0 0 0 0 0 2.6000 1.2100 0.0000 C 0 0 0 0 0 0 1.1100 1.8600 0.0000 C 0 0 0 0 0 0 0.7000 2.7500 0.0000 C 0 0 0 0 0 0 1.2600 3.5900 0.0000 C 0 0 0 0 0 0 2.2400 3.4700 0.0000 C 0 0 0 0 0 0 2.5700 2.5700 0.0000 C 0 0 0 0 0 0 1.9800 1.7700 0.0000 C 0 0 0 0 0 0 2.8100 4.2700 0.0000 Cl 0 0 0 0 0 0 -0.1100 -0.0300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 21 1 0 1 28 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 11 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 15 19 2 0 16 17 1 0 16 20 1 0 17 18 2 0 18 19 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 27 1 0 25 26 2 0 M END > (9768) S760153 > (9768) C22H23ClN2O3 > (9768) 398.889007568359 > (9768) > (9768) 123 > (9768) H > (9768) 2 > (9768) MyriaScreenII > (9768) http://myriascreen.com/ > (9768) c1(C(c2n(ccn2)C)(c2ccc(cc2)Cl)O)c(OC2CCCCO2)cccc1 > (9768) (2-(2H-3,4,5,6-tetrahydropyran-2-yloxy)phenyl)(4-chlorophenyl)(1-methylimidazo l-2-yl)methan-1-ol > (9768) 5 > (9768) 4 > (9768) 5 > (9768) -5.26554155349731 > (9768) 4.96084880828857 > (9768) 3 > (9768) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -0.8900 1.9900 0.0000 O 0 0 0 0 0 0 -0.8900 1.0000 0.0000 C 0 0 0 0 0 0 -0.0200 0.5100 0.0000 C 0 0 0 0 0 0 -0.0200 -0.5100 0.0000 C 0 0 0 0 0 0 1.0000 -1.0700 0.0000 O 0 0 0 0 0 0 1.9100 -0.5400 0.0000 N 0 0 0 0 0 0 1.9100 0.5100 0.0000 C 0 0 0 0 0 0 2.2200 0.7900 0.0000 C 0 0 0 0 0 0 3.2000 0.7900 0.0000 C 0 0 0 0 0 0 3.6900 1.6600 0.0000 C 0 0 0 0 0 0 3.2000 2.5000 0.0000 C 0 0 0 0 0 0 2.2200 2.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.6600 0.0000 C 0 0 0 0 0 0 -0.8900 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5100 0.0000 C 0 0 0 0 0 0 -2.2200 -0.7900 0.0000 C 0 0 0 0 0 0 -2.7200 -1.6300 0.0000 C 0 0 0 0 0 0 -3.7200 -1.6100 0.0000 C 0 0 0 0 0 0 -4.2000 -0.7600 0.0000 C 0 0 0 0 0 0 -3.7000 0.0800 0.0000 C 0 0 0 0 0 0 -2.7300 0.0800 0.0000 C 0 0 0 0 0 0 -1.7700 0.5100 0.0000 N 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 22 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 14 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 15 2 0 15 16 1 0 15 22 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (9769) S760412 > (9769) C18H12N2O2 > (9769) 288.305572509766 > (9769) > (9769) 123 > (9769) A > (9769) 3 > (9769) MyriaScreenII > (9769) http://myriascreen.com/ > (9769) O=c1c2c(onc2c2ccccc2)cc(c2ccccc2)[nH]1 > (9769) 3,6-diphenyl-5-hydroisoxazolo[4,5-c]pyridin-4-one > (9769) 4 > (9769) 4 > (9769) 0 > (9769) -4.4224853515625 > (9769) 3.88318133354187 > (9769) 2 > (9769) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -3.4400 -0.7400 0.0000 Cl 0 0 0 0 0 0 -2.5600 -0.2200 0.0000 C 0 0 0 0 0 0 -1.6900 -0.7000 0.0000 C 0 0 0 0 0 0 -0.8200 -0.2200 0.0000 C 0 0 0 0 0 0 0.0500 -0.7000 0.0000 N 0 0 0 0 0 0 0.9200 -0.2200 0.0000 C 0 0 0 0 0 0 0.9200 0.7600 0.0000 C 0 0 0 0 0 0 0.0500 1.2500 0.0000 C 0 0 0 0 0 0 0.0500 2.2400 0.0000 O 0 0 0 0 0 0 -0.8200 0.7600 0.0000 C 0 0 0 0 0 0 -1.6900 1.2500 0.0000 C 0 0 0 0 0 0 -2.5600 0.7600 0.0000 C 0 0 0 0 0 0 1.9000 1.3200 0.0000 C 0 0 0 0 0 0 2.9500 1.1100 0.0000 C 0 0 0 0 0 0 3.4000 0.3100 0.0000 C 0 0 0 0 0 0 2.9500 -0.4900 0.0000 C 0 0 0 0 0 0 1.9700 -0.4900 0.0000 C 0 0 0 0 0 0 1.4800 -1.3700 0.0000 C 0 0 0 0 0 0 1.9700 -2.2400 0.0000 C 0 0 0 0 0 0 2.9500 -2.2400 0.0000 C 0 0 0 0 0 0 3.4400 -1.3700 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 12 1 0 3 4 1 0 4 5 1 0 4 10 2 0 5 6 1 0 6 7 2 0 6 17 1 0 7 8 1 0 7 13 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (9770) S760455 > (9770) C18H14ClNO > (9770) 295.768005371094 > (9770) > (9770) 123 > (9770) B > (9770) 3 > (9770) MyriaScreenII > (9770) http://myriascreen.com/ > (9770) Clc1cc2[nH]c3c(c(=O)c2cc1)CCCc1ccccc31 > (9770) 11-chloro-5,6,7,13-tetrahydrobenzo[1',2'-4,3]cyclohepta[2,1-b]quinolin-8-one > (9770) 2 > (9770) 4 > (9770) 0 > (9770) -4.64390802383423 > (9770) 4.51973676681519 > (9770) 1 > (9770) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 26 0 0 0 0 0 0 0 0999 V2000 0.1200 -2.5100 0.0000 O 0 0 0 0 0 0 0.1200 -1.9400 0.0000 C 0 0 0 0 0 0 1.0900 -1.5700 0.0000 N 0 0 0 0 0 0 1.0900 -0.5300 0.0000 C 0 0 0 0 0 0 0.5100 0.0800 0.0000 C 0 0 0 0 0 0 -0.4600 0.0800 0.0000 C 0 0 0 0 0 0 -1.1800 -0.6400 0.0000 C 0 0 0 0 0 0 -1.1800 -1.6500 0.0000 C 0 0 0 0 0 0 -2.0400 -2.1500 0.0000 C 0 0 0 0 0 0 -2.9400 -1.6500 0.0000 C 0 0 0 0 0 0 -2.9400 -0.6400 0.0000 C 0 0 0 0 0 0 -2.0400 -0.1000 0.0000 C 0 0 0 0 0 0 1.0400 0.6100 0.0000 O 0 0 0 0 0 0 -0.0800 0.9200 0.0000 C 0 0 0 0 0 0 0.3500 1.8400 0.0000 C 0 0 0 0 0 0 -0.2400 2.6800 0.0000 C 0 0 0 0 0 0 -1.2500 2.5800 0.0000 C 0 0 0 0 0 0 -1.6800 1.6600 0.0000 C 0 0 0 0 0 0 -1.0900 0.8200 0.0000 C 0 0 0 0 0 0 1.9900 -0.0300 0.0000 C 0 0 0 0 0 0 2.8900 -0.5300 0.0000 C 0 0 0 0 0 0 2.8900 -1.5700 0.0000 C 0 0 0 0 0 0 1.9900 -2.0800 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 8 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 13 1 0 5 14 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 2 0 14 19 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > (9771) S760889 > (9771) C20H21NO2 > (9771) 307.392272949219 > (9771) > (9771) 123 > (9771) C > (9771) 3 > (9771) MyriaScreenII > (9771) http://myriascreen.com/ > (9771) O=C1N2CCCCC2C(Cc2c1cccc2)(O)c1ccccc1 > (9771) 12-hydroxy-12-phenyl-11H,12aH-benzo[e]piperidino[1,2-a]azepin-6-one > (9771) 3 > (9771) 4 > (9771) 1 > (9771) -4.84818601608276 > (9771) 4.71712112426758 > (9771) 2 > (9771) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 -0.6100 -0.3200 0.0000 C 0 0 0 0 0 0 0.3300 -0.0100 0.0000 C 0 0 0 0 0 0 0.5400 0.9700 0.0000 C 0 0 0 0 0 0 1.4900 1.2800 0.0000 C 0 0 0 0 0 0 2.2300 0.6200 0.0000 C 0 0 0 0 0 0 2.0300 -0.3600 0.0000 N 0 0 0 0 0 0 1.0900 -0.6800 0.0000 C 0 0 0 0 0 0 -1.4200 0.2600 0.0000 N 0 0 0 0 0 0 -2.2300 -0.3200 0.0000 C 0 0 0 0 0 0 -1.9200 -1.2800 0.0000 C 0 0 0 0 0 0 -0.9200 -1.2800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 11 2 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > (9772) S761028 > (9772) C8H9N3 > (9772) 147.1796875 > (9772) > (9772) 123 > (9772) D > (9772) 3 > (9772) MyriaScreenII > (9772) http://myriascreen.com/ > (9772) C=1(c2cccnc2)NCCN1 > (9772) 2-(3-pyridyl)-2-imidazoline > (9772) 3 > (9772) 4 > (9772) 1 > (9772) -2.92247915267944 > (9772) 1.11846613883972 > (9772) 0 > (9772) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -3.6200 -1.1100 0.0000 Cl 0 0 0 0 0 0 -2.7000 -0.5500 0.0000 C 0 0 0 0 0 0 -1.8600 -1.0400 0.0000 C 0 0 0 0 0 0 -0.9700 -0.5500 0.0000 C 0 0 0 0 0 0 -0.0200 -1.1100 0.0000 N 0 0 0 0 0 0 0.9400 -0.5500 0.0000 C 0 0 0 0 0 0 0.9400 0.4100 0.0000 C 0 0 0 0 0 0 -0.0500 0.9700 0.0000 C 0 0 0 0 0 0 -0.0500 1.6100 0.0000 O 0 0 0 0 0 0 -0.9700 0.4400 0.0000 C 0 0 0 0 0 0 -1.8600 0.9400 0.0000 C 0 0 0 0 0 0 -2.7000 0.4400 0.0000 C 0 0 0 0 0 0 1.6100 1.1100 0.0000 C 0 0 0 0 0 0 2.8800 1.1100 0.0000 C 0 0 0 0 0 0 3.6200 0.3700 0.0000 C 0 0 0 0 0 0 3.6200 -0.4800 0.0000 C 0 0 0 0 0 0 2.8100 -1.2500 0.0000 C 0 0 0 0 0 0 1.6100 -1.2500 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 12 1 0 3 4 1 0 4 5 1 0 4 10 2 0 5 6 1 0 6 7 2 0 6 18 1 0 7 8 1 0 7 13 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (9773) S761222 > (9773) C15H16ClNO > (9773) 261.750885009766 > (9773) > (9773) 123 > (9773) E > (9773) 3 > (9773) MyriaScreenII > (9773) http://myriascreen.com/ > (9773) Clc1cc2[nH]c3c(c(=O)c2cc1)CCCCCC3 > (9773) 3-chloro-5,6,7,8,9,10,11-heptahydrocycloocta[2,1-b]quinolin-12-one > (9773) 2 > (9773) 4 > (9773) 0 > (9773) -4.31043910980225 > (9773) 3.9941041469574 > (9773) 1 > (9773) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -1.5900 0.8300 0.0000 N 0 0 0 0 0 0 -0.7100 0.8300 0.0000 C 0 0 0 0 0 0 -0.1900 1.7200 0.0000 O 0 0 0 0 0 0 -0.0400 0.1600 0.0000 C 0 0 0 0 0 0 -0.2500 -0.8000 0.0000 C 0 0 0 0 0 0 -1.3400 -1.2900 0.0000 N 0 0 0 0 0 0 -2.1900 -0.8000 0.0000 C 0 0 0 0 0 0 -2.1900 0.2300 0.0000 C 0 0 0 0 0 0 -3.0800 0.7600 0.0000 C 0 0 0 0 0 0 -3.9600 0.2300 0.0000 C 0 0 0 0 0 0 -3.9600 -0.8000 0.0000 C 0 0 0 0 0 0 -3.0800 -1.2900 0.0000 C 0 0 0 0 0 0 0.4600 -1.5100 0.0000 N 0 0 0 0 0 0 1.5900 -1.0800 0.0000 C 0 0 0 0 0 0 1.8800 -0.2300 0.0000 C 0 0 0 0 0 0 2.1900 -0.0200 0.0000 C 0 0 0 0 0 0 2.1900 0.9700 0.0000 C 0 0 0 0 0 0 3.0800 1.5000 0.0000 C 0 0 0 0 0 0 3.9600 0.9700 0.0000 C 0 0 0 0 0 0 3.9600 -0.0200 0.0000 C 0 0 0 0 0 0 3.0800 -0.5500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 13 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (9774) S761346 > (9774) C17H15N3O > (9774) 277.325714111328 > (9774) > (9774) 123 > (9774) F > (9774) 3 > (9774) MyriaScreenII > (9774) http://myriascreen.com/ > (9774) N1C(=O)C2C(Nc3c1cccc3)=NCC2c1ccccc1 > (9774) 3-phenyl-5H,3aH-benzo[b]1-pyrrolino[2,3-e]1,4-diazepin-4-one > (9774) 4 > (9774) 4 > (9774) 0 > (9774) -4.51944828033447 > (9774) 4.65651559829712 > (9774) 1 > (9774) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8600 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8600 -2.0000 0.0000 C 0 0 0 0 0 0 0.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 N 0 0 0 0 0 0 0.8700 1.0100 0.0000 C 0 0 0 0 0 0 0.8600 2.0000 0.0000 C 0 0 0 0 0 0 -0.0100 2.5000 0.0000 N 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 12 1 0 2 3 1 0 2 7 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 M END > (9775) S761591 > (9775) C9H11N3 > (9775) 161.206558227539 > (9775) > (9775) 123 > (9775) G > (9775) 3 > (9775) MyriaScreenII > (9775) http://myriascreen.com/ > (9775) c1(C=2NCCCN2)ccncc1 > (9775) 2-(4-pyridyl)-3,4,5,6-tetrahydropyrimidine > (9775) 3 > (9775) 4 > (9775) 0 > (9775) -3.1425929069519 > (9775) 1.56934332847595 > (9775) 0 > (9775) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 19 0 0 0 0 0 0 0 0999 V2000 -2.6800 1.1300 0.0000 O 0 0 0 0 0 0 -2.6800 0.3000 0.0000 C 0 0 0 0 0 0 -1.8400 -0.1900 0.0000 C 0 0 0 0 0 0 -1.3800 -1.0200 0.0000 C 0 0 0 0 0 0 -0.4200 -1.0200 0.0000 C 0 0 0 0 0 0 0.0500 -0.1900 0.0000 C 0 0 0 0 0 0 0.7100 -0.1900 0.0000 C 0 0 0 0 0 0 0.7100 0.6400 0.0000 O 0 0 0 0 0 0 1.6400 -0.5900 0.0000 C 0 0 0 0 0 0 3.0400 0.2100 0.0000 C 0 0 0 0 0 0 4.3300 -0.1900 0.0000 C 0 0 0 0 0 0 4.3300 0.6100 0.0000 O 0 0 0 0 0 0 5.0000 -0.8500 0.0000 O 0 0 0 0 0 0 -0.4200 0.6100 0.0000 C 0 0 0 0 0 0 -1.3800 0.6100 0.0000 C 0 0 0 0 0 0 -3.6000 -0.1900 0.0000 C 0 0 0 0 0 0 -5.0000 -0.1900 0.0000 C 0 0 0 0 0 0 -3.6000 -1.1300 0.0000 C 0 0 0 0 0 0 -3.6000 0.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 16 1 0 3 4 1 0 3 15 2 0 4 5 2 0 5 6 1 0 6 7 1 0 6 14 2 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 14 15 1 0 16 17 1 0 16 18 1 0 16 19 1 0 M END > (9776) S761818 > (9776) C15H18O4 > (9776) 262.305511474609 > (9776) > (9776) 123 > (9776) H > (9776) 3 > (9776) MyriaScreenII > (9776) http://myriascreen.com/ > (9776) O=C(c1ccc(C(=O)CCC(=O)O)cc1)C(C)(C)C > (9776) 4-[4-(2,2-dimethylpropanoyl)phenyl]-4-oxobutanoic acid > (9776) 4 > (9776) 4 > (9776) 4 > (9776) -3.85214829444885 > (9776) 2.59135699272156 > (9776) 4 > (9776) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8100 -0.9400 0.0000 S 0 0 0 0 0 0 -1.6200 -0.4700 0.0000 C 0 0 0 0 0 0 -1.6200 0.4700 0.0000 C 0 0 0 0 0 0 0.0000 0.4700 0.0000 C 0 0 0 0 0 0 0.0000 -0.4700 0.0000 C 0 0 0 0 0 0 0.8100 -0.9400 0.0000 C 0 0 0 0 0 0 1.6200 -0.4700 0.0000 O 0 0 0 0 0 0 0.8100 -1.8800 0.0000 O 0 0 0 0 0 0 0.8100 0.9400 0.0000 C 0 0 0 0 0 0 1.6200 0.4700 0.0000 O 0 0 0 0 0 0 0.8100 1.8800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 2 0 9 10 1 0 9 11 2 0 M END > (9777) S762040 > (9777) C6H4O4S > (9777) 172.161361694336 > (9777) > (9777) 123 > (9777) A > (9777) 4 > (9777) MyriaScreenII > (9777) http://myriascreen.com/ > (9777) s1ccc(c1C(O)=O)C(O)=O > (9777) thiophene-2,3-dicarboxylic acid > (9777) 4 > (9777) 4 > (9777) 4 > (9777) -2.58062624931335 > (9777) 1.06619489192963 > (9777) 4 > (9777) 2 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 0.3000 -0.4000 0.0000 C 0 0 0 0 0 0 -0.5000 0.1700 0.0000 C 0 0 0 0 0 0 -1.3000 -0.4000 0.0000 C 0 0 0 0 0 0 -0.9900 -1.3500 0.0000 C 0 0 0 0 0 0 0.0000 -1.3500 0.0000 N 0 0 0 0 0 0 -1.5800 -2.1500 0.0000 C 0 0 0 0 0 0 -2.2400 -0.0900 0.0000 C 0 0 0 0 0 0 -0.5000 1.1600 0.0000 C 0 0 0 0 0 0 1.3600 -0.0500 0.0000 C 0 0 0 0 0 0 1.8100 0.8300 0.0000 O 0 0 0 0 0 0 0.9200 1.2700 0.0000 C 0 0 0 0 0 0 1.3700 2.1500 0.0000 C 0 0 0 0 0 0 2.2400 -0.5000 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 8 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 6 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 1 0 M END > (9778) S762768 > (9778) C10H15NO2 > (9778) 181.234634399414 > (9778) > (9778) 123 > (9778) B > (9778) 4 > (9778) MyriaScreenII > (9778) http://myriascreen.com/ > (9778) c1(c(c(C)c([nH]1)C)C)C(OCC)=O > (9778) ethyl 3,4,5-trimethylpyrrole-2-carboxylate > (9778) 3 > (9778) 4 > (9778) 3 > (9778) -3.473708152771 > (9778) 2.4989013671875 > (9778) 2 > (9778) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 1.5500 -0.1600 0.0000 C 0 0 0 0 0 0 0.6800 0.3400 0.0000 C 0 0 0 0 0 0 -0.1800 -0.1600 0.0000 C 0 0 0 0 0 0 -0.1800 -1.1600 0.0000 C 0 0 0 0 0 0 0.6800 -1.6700 0.0000 C 0 0 0 0 0 0 1.5500 -1.1600 0.0000 C 0 0 0 0 0 0 -1.0500 0.3400 0.0000 N 0 0 0 0 0 0 -1.9200 -0.1600 0.0000 N 0 0 0 0 0 0 -2.4200 0.7000 0.0000 C 0 0 0 0 0 0 -2.1600 1.6700 0.0000 N 0 0 0 0 0 0 -3.2800 0.2000 0.0000 S 0 0 0 0 0 0 2.4200 0.3400 0.0000 C 0 0 0 0 0 0 2.9100 -0.5300 0.0000 F 0 0 0 0 0 0 3.2800 0.8400 0.0000 F 0 0 0 0 0 0 1.9100 1.2000 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 12 1 0 2 3 1 0 3 4 1 0 3 7 2 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 12 13 1 0 12 14 1 0 12 15 1 0 M END > (9779) S762954 > (9779) C8H12F3N3S > (9779) 239.264709472656 > (9779) > (9779) 123 > (9779) C > (9779) 4 > (9779) MyriaScreenII > (9779) http://myriascreen.com/ > (9779) C\1C(CCCC1=N C(N)=S)C(F)(F)F > (9779) amino({[3-(trifluoromethyl)cyclohexylidene]azamethyl}amino)methane-1-thione > (9779) 3 > (9779) 4 > (9779) 1 > (9779) -3.15079188346863 > (9779) 1.71967756748199 > (9779) 0 > (9779) 3 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.3800 0.0000 0.0000 C 0 0 0 0 0 0 -0.4900 0.5000 0.0000 C 0 0 0 0 0 0 -1.3500 0.0000 0.0000 C 0 0 0 0 0 0 -1.3500 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4900 -1.5000 0.0000 C 0 0 0 0 0 0 0.3800 -1.0000 0.0000 C 0 0 0 0 0 0 1.2500 -1.5000 0.0000 O 0 0 0 0 0 0 -2.2100 -1.5000 0.0000 O 0 0 0 0 0 0 -0.4900 1.5000 0.0000 C 0 0 0 0 0 0 1.2500 0.5000 0.0000 C 0 0 0 0 0 0 1.5100 1.4700 0.0000 C 0 0 0 0 0 0 2.2100 0.2500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 10 11 1 0 10 12 2 0 M END > (9780) S763225 > (9780) C9H10O3 > (9780) 166.176605224609 > (9780) > (9780) 123 > (9780) D > (9780) 4 > (9780) MyriaScreenII > (9780) http://myriascreen.com/ > (9780) c1(c(cc(cc1O)O)C)C(C)=O > (9780) 1-acetyl-4,6-dihydroxy-2-methylbenzene > (9780) 3 > (9780) 4 > (9780) 3 > (9780) -2.84149169921875 > (9780) 1.30311632156372 > (9780) 3 > (9780) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 32 0 0 0 0 0 0 0 0999 V2000 0.7200 -0.2700 0.0000 C 0 0 0 0 0 0 -0.2700 -0.2700 0.0000 C 0 0 0 0 0 0 -0.2700 0.7200 0.0000 C 0 0 0 0 0 0 -1.1300 1.2200 0.0000 N 0 0 0 0 0 0 -1.1200 2.2200 0.0000 C 0 0 0 0 0 0 -1.9700 2.7200 0.0000 C 0 0 0 0 0 0 -2.8300 2.2300 0.0000 N 0 0 0 0 0 0 -2.8500 1.2500 0.0000 C 0 0 0 0 0 0 -1.9900 0.7300 0.0000 C 0 0 0 0 0 0 -3.6900 2.7300 0.0000 C 0 0 0 0 0 0 0.4500 1.6500 0.0000 C 0 0 0 0 0 0 1.4500 1.6100 0.0000 C 0 0 0 0 0 0 1.9700 2.4400 0.0000 C 0 0 0 0 0 0 1.5100 3.3200 0.0000 C 0 0 0 0 0 0 0.5300 3.3600 0.0000 C 0 0 0 0 0 0 -0.0100 2.5200 0.0000 C 0 0 0 0 0 0 1.7200 -0.2700 0.0000 C 0 0 0 0 0 0 2.2200 0.5900 0.0000 C 0 0 0 0 0 0 3.2100 0.5900 0.0000 C 0 0 0 0 0 0 3.7000 -0.2700 0.0000 C 0 0 0 0 0 0 3.2100 -1.1300 0.0000 C 0 0 0 0 0 0 2.2100 -1.1300 0.0000 C 0 0 0 0 0 0 0.7400 -1.3400 0.0000 C 0 0 0 0 0 0 1.6200 -1.8100 0.0000 C 0 0 0 0 0 0 1.6400 -2.8000 0.0000 C 0 0 0 0 0 0 0.8000 -3.3200 0.0000 C 0 0 0 0 0 0 -0.0700 -2.8600 0.0000 C 0 0 0 0 0 0 -0.1000 -1.8600 0.0000 C 0 0 0 0 0 0 0.7200 0.7200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 17 1 0 1 23 1 0 1 29 1 0 2 3 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 10 1 0 8 9 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END > (9781) S763896 > (9781) C26H30N2O > (9781) 386.537078857422 > (9781) > (9781) 123 > (9781) E > (9781) 4 > (9781) MyriaScreenII > (9781) http://myriascreen.com/ > (9781) C(CC(N1CCN(CC1)C)c1ccccc1)(c1ccccc1)(c1ccccc1)O > (9781) 3-(4-methylpiperazinyl)-1,1,3-triphenylpropan-1-ol > (9781) 3 > (9781) 4 > (9781) 3 > (9781) -5.74289321899414 > (9781) 5.99066543579102 > (9781) 1 > (9781) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.7700 2.8000 0.0000 C 0 0 0 0 0 0 -3.5500 2.6600 0.0000 C 0 0 0 0 0 0 -3.9100 1.7100 0.0000 C 0 0 0 0 0 0 -4.8000 1.5500 0.0000 C 0 0 0 0 0 0 -5.1200 3.2900 0.0000 C 0 0 0 0 0 0 -4.2300 3.4500 0.0000 C 0 0 0 0 0 0 -3.9300 4.2600 0.0000 C 0 0 0 0 0 0 -4.5000 4.9500 0.0000 C 0 0 0 0 0 0 -5.3900 4.7900 0.0000 C 0 0 0 0 0 0 -5.6500 3.9500 0.0000 C 0 0 0 0 0 0 -6.5300 3.7900 0.0000 C 0 0 0 0 0 0 -7.1300 4.4700 0.0000 C 0 0 0 0 0 0 -6.8100 5.3200 0.0000 C 0 0 0 0 0 0 -5.9200 5.4800 0.0000 C 0 0 0 0 0 0 -5.6700 6.3200 0.0000 C 0 0 0 0 0 0 -6.2000 6.9800 0.0000 C 0 0 0 0 0 0 -7.0800 6.8200 0.0000 C 0 0 0 0 0 0 -7.3800 6.0000 0.0000 C 0 0 0 0 0 0 -7.6500 7.5000 0.0000 O 0 0 0 0 0 0 -3.5000 3.5800 0.0000 C 0 0 0 0 0 0 -2.8600 1.8600 0.0000 O 0 0 0 0 0 0 -2.3100 3.6900 0.0000 C 0 0 0 0 0 0 -0.8300 3.9800 0.0000 C 0 0 0 0 0 0 0.1300 4.9400 0.0000 N 0 0 0 0 0 0 1.2600 5.5800 0.0000 C 0 0 0 0 0 0 0.6300 6.7200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 22 3 0 2 3 1 0 2 6 1 0 2 21 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 6 20 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 M END > (9782) S763993 > (9782) C23H35NO2 > (9782) 357.536437988281 > (9782) > (9782) 123 > (9782) F > (9782) 4 > (9782) MyriaScreenII > (9782) http://myriascreen.com/ > (9782) C(C1(CCC2C1(CCC1C3C(CCC21)=CC(CC3)O)C)O)#CCN(C)C > (9782) 14-[3-(dimethylamino)prop-1-ynyl]-15-methyltetracyclo[8.7.0.0<2,7>.0<11,15>]he ptadec-6-ene-5,14-diol > (9782) 3 > (9782) 4 > (9782) 2 > (9782) -5.39881277084351 > (9782) 5.87910842895508 > (9782) 2 > (9782) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.0900 -0.3600 0.0000 C 0 0 0 0 0 0 -0.9000 0.1100 0.0000 C 0 0 0 0 0 0 -1.7000 -0.3600 0.0000 C 0 0 0 0 0 0 -1.7000 -1.2900 0.0000 C 0 0 0 0 0 0 -0.9000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.0900 -1.2900 0.0000 C 0 0 0 0 0 0 -2.5100 0.1100 0.0000 C 0 0 0 0 0 0 1.3500 -0.6100 0.0000 C 0 0 0 0 0 0 1.6600 -1.4800 0.0000 C 0 0 0 0 0 0 2.5100 -1.8700 0.0000 O 0 0 0 0 0 0 1.2700 -2.3200 0.0000 O 0 0 0 0 0 0 0.4100 1.0200 0.0000 C 0 0 0 0 0 0 -0.1900 1.7300 0.0000 C 0 0 0 0 0 0 -1.1200 1.8100 0.0000 O 0 0 0 0 0 0 0.5200 2.3200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 8 1 0 1 12 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 8 9 1 0 9 10 1 0 9 11 2 0 12 13 1 0 13 14 1 0 13 15 2 0 M END > (9783) S764604 > (9783) C11H18O4 > (9783) 214.261520385742 > (9783) > (9783) 123 > (9783) G > (9783) 4 > (9783) MyriaScreenII > (9783) http://myriascreen.com/ > (9783) C1(CC(CCC1)C)(CC(O)=O)CC(O)=O > (9783) 2-[1-(carboxymethyl)-3-methylcyclohexyl]acetic acid > (9783) 4 > (9783) 4 > (9783) 6 > (9783) -3.49047160148621 > (9783) 2.7663140296936 > (9783) 4 > (9783) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.4800 -0.5500 0.0000 C 0 0 0 0 0 0 0.4900 0.4500 0.0000 C 0 0 0 0 0 0 -0.3600 0.9600 0.0000 N 0 0 0 0 0 0 -1.2400 0.4800 0.0000 N 0 0 0 0 0 0 -1.2600 -0.5200 0.0000 C 0 0 0 0 0 0 -0.4000 -1.0400 0.0000 N 0 0 0 0 0 0 -2.1400 -1.0000 0.0000 N 0 0 0 0 0 0 -3.0900 -0.7300 0.0000 C 0 0 0 0 0 0 -2.4100 -1.9600 0.0000 C 0 0 0 0 0 0 -0.3400 1.9600 0.0000 O 0 0 0 0 0 0 1.3600 0.9300 0.0000 C 0 0 0 0 0 0 2.2200 0.4200 0.0000 C 0 0 0 0 0 0 2.2100 -0.5800 0.0000 C 0 0 0 0 0 0 1.3400 -1.0700 0.0000 C 0 0 0 0 0 0 3.0900 0.9100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 10 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 11 12 2 0 12 13 1 0 12 15 1 0 13 14 2 0 M END > (9784) S764833 > (9784) C10H13N4O > (9784) 205.23957824707 > (9784) > (9784) 123 > (9784) H > (9784) 4 > (9784) MyriaScreenII > (9784) http://myriascreen.com/ > (9784) c12c([n](nc(n1)N(C)C)O)cc(cc2)C > (9784) 3-(dimethylamino)-7-methylbenzo[e]1,2,4-triazin-1-ol > (9784) 5 > (9784) 4 > (9784) 1 > (9784) -3.47286033630371 > (9784) 1.90538787841797 > (9784) 1 > (9784) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 0.1700 -0.6200 0.0000 C 0 0 0 0 0 0 -0.7800 -0.1600 0.0000 C 0 0 0 0 0 0 -0.9200 0.8300 0.0000 C 0 0 0 0 0 0 -1.8500 1.2000 0.0000 C 0 0 0 0 0 0 -1.9900 2.1800 0.0000 C 0 0 0 0 0 0 -1.2100 2.8000 0.0000 C 0 0 0 0 0 0 -0.2900 2.4400 0.0000 C 0 0 0 0 0 0 -0.1400 1.4500 0.0000 C 0 0 0 0 0 0 1.1300 -0.3600 0.0000 C 0 0 0 0 0 0 0.8800 0.6000 0.0000 O 0 0 0 0 0 0 1.8400 0.8600 0.0000 C 0 0 0 0 0 0 1.9900 -0.8700 0.0000 O 0 0 0 0 0 0 0.4300 -1.5800 0.0000 N 0 0 0 0 0 0 -0.5300 -1.8400 0.0000 C 0 0 0 0 0 0 -1.4000 -1.3400 0.0000 C 0 0 0 0 0 0 -0.2700 -2.8000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 13 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 9 12 2 0 10 11 1 0 13 14 1 0 14 15 1 0 14 16 2 0 M END > (9785) S765864 > (9785) C12H15NO3 > (9785) 221.256042480469 > (9785) > (9785) 123 > (9785) A > (9785) 5 > (9785) MyriaScreenII > (9785) http://myriascreen.com/ > (9785) C(C(C(OC)=O)NC(C)=O)c1ccccc1 > (9785) methyl (2R)-2-(acetylamino)-3-phenylpropanoate > (9785) 4 > (9785) 4 > (9785) 3 > (9785) -3.29797148704529 > (9785) 1.2828586101532 > (9785) 3 > (9785) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.3000 1.5000 0.0000 C 0 0 0 0 0 0 -1.2900 0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 1.0000 0.0000 C 0 0 0 0 0 0 -3.0200 0.5000 0.0000 C 0 0 0 0 0 0 -3.0200 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 -0.9900 0.0000 C 0 0 0 0 0 0 -1.2900 -0.4900 0.0000 C 0 0 0 0 0 0 -0.4200 0.0000 0.0000 O 0 0 0 0 0 0 -0.4300 2.0000 0.0000 C 0 0 0 0 0 0 -0.4400 3.0000 0.0000 C 0 0 0 0 0 0 -1.3100 3.5000 0.0000 C 0 0 0 0 0 0 -2.1800 3.0200 0.0000 N 0 0 0 0 0 0 -2.1800 1.9900 0.0000 C 0 0 0 0 0 0 -3.0600 3.4700 0.0000 C 0 0 0 0 0 0 0.4300 1.5100 0.0000 N 0 0 0 0 0 0 1.2900 2.0100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 13 1 0 2 3 1 0 2 7 1 0 2 8 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 9 10 1 0 9 15 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 15 16 1 0 M END > (9786) S766348 > (9786) C12H22N2O2 > (9786) 226.318954467773 > (9786) > (9786) 123 > (9786) B > (9786) 5 > (9786) MyriaScreenII > (9786) http://myriascreen.com/ > (9786) C1(C2\C(CCN(C2)C)=N\O)(CCCCC1)O > (9786) 1-(4-(hydroxyimino)-1-methyl-3-piperidyl)cyclohexan-1-ol > (9786) 4 > (9786) 4 > (9786) 3 > (9786) -3.40851140022278 > (9786) 1.77748370170593 > (9786) 2 > (9786) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -0.6600 -1.1900 0.0000 O 0 0 0 0 0 0 -0.6600 -0.7100 0.0000 C 0 0 0 0 0 0 0.2100 -0.2100 0.0000 N 0 0 0 0 0 0 0.2100 0.5200 0.0000 C 0 0 0 0 0 0 -1.4400 0.5200 0.0000 C 0 0 0 0 0 0 -2.1400 0.9400 0.0000 C 0 0 0 0 0 0 -2.8400 0.5200 0.0000 C 0 0 0 0 0 0 -2.8400 -0.2900 0.0000 C 0 0 0 0 0 0 -2.1400 -0.7100 0.0000 C 0 0 0 0 0 0 -1.4400 -0.2900 0.0000 C 0 0 0 0 0 0 0.4900 0.0100 0.0000 O 0 0 0 0 0 0 0.4900 1.0200 0.0000 C 0 0 0 0 0 0 -0.6400 1.9100 0.0000 C 0 0 0 0 0 0 -0.7500 3.0200 0.0000 C 0 0 0 0 0 0 -0.2500 2.4300 0.0000 C 0 0 0 0 0 0 0.2400 3.6400 0.0000 C 0 0 0 0 0 0 -1.1300 1.4000 0.0000 C 0 0 0 0 0 0 -1.7500 2.4000 0.0000 C 0 0 0 0 0 0 0.8500 -0.8500 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 10 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 11 1 0 4 12 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 1 0 12 15 1 0 12 17 1 0 13 14 1 0 15 16 1 0 17 18 1 0 M END > (9787) S766682 > (9787) C16H23NO2 > (9787) 261.364166259766 > (9787) > (9787) 123 > (9787) C > (9787) 5 > (9787) MyriaScreenII > (9787) http://myriascreen.com/ > (9787) O=C1N(C(c2ccccc12)(O)C(CC)(CC)CC)C > (9787) 3-(1,1-diethylpropyl)-3-hydroxy-2-methylisoindolin-1-one > (9787) 3 > (9787) 4 > (9787) 4 > (9787) -4.5083327293396 > (9787) 4.40953922271729 > (9787) 2 > (9787) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 0.7600 1.0100 0.0000 N 0 0 0 0 0 0 1.1800 0.1400 0.0000 C 0 0 0 0 0 0 0.3800 -1.0300 0.0000 C 0 0 0 0 0 0 -0.5700 -1.2100 0.0000 O 0 0 0 0 0 0 -0.7500 -0.2600 0.0000 C 0 0 0 0 0 0 -1.7000 -0.4400 0.0000 C 0 0 0 0 0 0 0.5600 -1.9800 0.0000 O 0 0 0 0 0 0 1.5200 -1.8100 0.0000 C 0 0 0 0 0 0 1.7000 -2.7600 0.0000 C 0 0 0 0 0 0 -0.2100 1.0800 0.0000 C 0 0 0 0 0 0 -0.6300 1.9600 0.0000 C 0 0 0 0 0 0 -0.0800 2.7600 0.0000 O 0 0 0 0 0 0 0.8800 2.6900 0.0000 C 0 0 0 0 0 0 1.3000 1.8100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 14 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (9788) S767158 > (9788) C10H21NO3 > (9788) 203.281677246094 > (9788) > (9788) 123 > (9788) D > (9788) 5 > (9788) MyriaScreenII > (9788) http://myriascreen.com/ > (9788) N1(CC(OCC)OCC)CCOCC1 > (9788) 1,1-diethoxy-2-morpholin-4-ylethane > (9788) 4 > (9788) 4 > (9788) 5 > (9788) -2.93859386444092 > (9788) -8.01051184535027E-02 > (9788) 3 > (9788) 0 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 0.4500 0.5400 0.0000 C 0 0 0 0 0 0 -0.4100 1.0500 0.0000 C 0 0 0 0 0 0 -0.3900 2.0500 0.0000 C 0 0 0 0 0 0 0.4700 2.5300 0.0000 C 0 0 0 0 0 0 1.3300 2.0200 0.0000 N 0 0 0 0 0 0 1.3200 1.0200 0.0000 C 0 0 0 0 0 0 2.1700 0.5200 0.0000 C 0 0 0 0 0 0 1.6700 -0.3400 0.0000 C 0 0 0 0 0 0 3.0300 0.0100 0.0000 C 0 0 0 0 0 0 2.6800 1.3800 0.0000 C 0 0 0 0 0 0 -1.2400 2.5500 0.0000 C 0 0 0 0 0 0 -2.1200 2.0800 0.0000 C 0 0 0 0 0 0 -2.1400 1.0800 0.0000 C 0 0 0 0 0 0 -1.2800 0.5700 0.0000 C 0 0 0 0 0 0 -3.0100 0.6000 0.0000 O 0 0 0 0 0 0 -3.8600 1.1100 0.0000 C 0 0 0 0 0 0 0.4600 -0.5600 0.0000 C 0 0 0 0 0 0 1.3400 -1.0400 0.0000 C 0 0 0 0 0 0 1.3700 -2.0300 0.0000 C 0 0 0 0 0 0 0.5200 -2.5500 0.0000 C 0 0 0 0 0 0 -0.3600 -2.0900 0.0000 C 0 0 0 0 0 0 -0.3900 -1.0900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 17 1 0 2 3 2 0 2 14 1 0 3 4 1 0 3 11 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 M END > (9789) S767603 > (9789) C20H25NO > (9789) 295.424652099609 > (9789) > (9789) 123 > (9789) E > (9789) 5 > (9789) MyriaScreenII > (9789) http://myriascreen.com/ > (9789) c12C(C(NCc1ccc(c2)OC)C(C)(C)C)c1ccccc1 > (9789) 3-(tert-butyl)-6-methoxy-4-phenyl-1,2,3,4-tetrahydroisoquinoline > (9789) 2 > (9789) 4 > (9789) 1 > (9789) -5.14619636535645 > (9789) 5.76664876937866 > (9789) 1 > (9789) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -0.8300 -0.9600 0.0000 N 0 0 0 0 0 0 -1.6500 -0.4800 0.0000 C 0 0 0 0 0 0 -1.6500 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 0.4800 0.0000 C 0 0 0 0 0 0 0.0000 -0.4800 0.0000 C 0 0 0 0 0 0 0.8200 -0.9600 0.0000 C 0 0 0 0 0 0 1.6500 -0.4800 0.0000 O 0 0 0 0 0 0 2.4800 -0.9600 0.0000 C 0 0 0 0 0 0 3.3100 -0.4800 0.0000 C 0 0 0 0 0 0 0.8200 -1.9100 0.0000 O 0 0 0 0 0 0 0.8300 0.9600 0.0000 C 0 0 0 0 0 0 1.6600 0.4800 0.0000 C 0 0 0 0 0 0 -2.4800 0.9600 0.0000 C 0 0 0 0 0 0 -3.3100 0.4800 0.0000 C 0 0 0 0 0 0 -2.4800 1.9100 0.0000 O 0 0 0 0 0 0 -2.4800 -0.9600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 16 1 0 3 4 1 0 3 13 1 0 4 5 2 0 4 11 1 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 1 0 11 12 1 0 13 14 1 0 13 15 2 0 M END > (9790) S767700 > (9790) C12H17NO3 > (9790) 223.271926879883 > (9790) > (9790) 123 > (9790) F > (9790) 5 > (9790) MyriaScreenII > (9790) http://myriascreen.com/ > (9790) [nH]1c(c(c(c1C(OCC)=O)CC)C(C)=O)C > (9790) ethyl 4-acetyl-3-ethyl-5-methylpyrrole-2-carboxylate > (9790) 4 > (9790) 4 > (9790) 5 > (9790) -3.44262671470642 > (9790) 1.74429857730865 > (9790) 3 > (9790) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.3500 -0.9800 0.0000 C 0 0 0 0 0 0 0.3500 0.0700 0.0000 N 0 0 0 0 0 0 1.2700 0.6000 0.0000 C 0 0 0 0 0 0 1.2600 1.6500 0.0000 C 0 0 0 0 0 0 0.3500 2.1800 0.0000 C 0 0 0 0 0 0 -0.5500 1.6600 0.0000 C 0 0 0 0 0 0 -0.5600 0.6000 0.0000 C 0 0 0 0 0 0 0.3600 3.2300 0.0000 C 0 0 0 0 0 0 -0.5000 -1.5900 0.0000 C 0 0 0 0 0 0 -0.1700 -2.6000 0.0000 C 0 0 0 0 0 0 0.8800 -2.6000 0.0000 S 0 0 0 0 0 0 1.2000 -1.5900 0.0000 C 0 0 0 0 0 0 1.5000 -2.7300 0.0000 O 0 0 0 0 0 0 0.8100 -3.2300 0.0000 O 0 0 0 0 0 0 -1.5000 -1.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 12 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 9 10 1 0 9 15 1 0 10 11 1 0 11 12 1 0 11 13 2 0 11 14 2 0 M END > (9791) S768936 > (9791) C10H19NO3S > (9791) 233.331802368164 > (9791) > (9791) 123 > (9791) G > (9791) 5 > (9791) MyriaScreenII > (9791) http://myriascreen.com/ > (9791) N1(C2C(CS(C2)(=O)=O)O)CCC(CC1)C > (9791) 3-hydroxy-4-(4-methylpiperidyl)thiolane-1,1-dione > (9791) 4 > (9791) 4 > (9791) 1 > (9791) -2.72385787963867 > (9791) -0.872568726539612 > (9791) 3 > (9791) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -2.3400 -1.1100 0.0000 C 0 0 0 0 0 0 -3.3000 -0.8800 0.0000 C 0 0 0 0 0 0 -2.8800 0.0700 0.0000 C 0 0 0 0 0 0 -2.8700 -1.7100 0.0000 C 0 0 0 0 0 0 -1.8100 -1.9100 0.0000 C 0 0 0 0 0 0 -1.8500 -2.8400 0.0000 C 0 0 0 0 0 0 -2.5300 -3.4700 0.0000 O 0 0 0 0 0 0 -1.2300 -3.5300 0.0000 O 0 0 0 0 0 0 -3.5800 -2.1000 0.0000 C 0 0 0 0 0 0 -4.1100 -1.4900 0.0000 C 0 0 0 0 0 0 -1.5900 -0.1900 0.0000 C 0 0 0 0 0 0 -0.6700 -0.1500 0.0000 N 0 0 0 0 0 0 -0.7000 0.7700 0.0000 C 0 0 0 0 0 0 -0.8200 1.7000 0.0000 C 0 0 0 0 0 0 0.0200 -0.7800 0.0000 C 0 0 0 0 0 0 0.8700 -1.1400 0.0000 C 0 0 0 0 0 0 -1.6300 0.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 2 0 9 10 2 0 11 12 1 0 11 17 2 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 1 0 M END > (9792) S769592 > (9792) C13H19NO3 > (9792) 237.298797607422 > (9792) > (9792) 123 > (9792) H > (9792) 5 > (9792) MyriaScreenII > (9792) http://myriascreen.com/ > (9792) C(C1C2CC(C1C(O)=O)C=C2)(N(CC)CC)=O > (9792) 3-(N,N-diethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid > (9792) 4 > (9792) 4 > (9792) 5 > (9792) -4.0518593788147 > (9792) 3.73987674713135 > (9792) 3 > (9792) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 0.2500 0.0000 C 0 0 0 0 0 0 0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 0.8600 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 N 0 0 0 0 0 0 -0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 N 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 O 0 0 0 0 0 0 1.7300 -1.7500 0.0000 O 0 0 0 0 0 0 1.7300 0.2500 0.0000 Cl 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.7500 0.0000 O 0 0 0 0 0 0 0.8600 1.7500 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 10 11 1 0 10 12 2 0 M END > (9793) S776769 > (9793) C5H3ClN2O4 > (9793) 190.542602539063 > (9793) > (9793) 123 > (9793) A > (9793) 6 > (9793) MyriaScreenII > (9793) http://myriascreen.com/ > (9793) c1(c(c(nc(n1)O)O)Cl)C(O)=O > (9793) 5-chloro-2,6-dihydroxypyrimidine-4-carboxylic acid > (9793) 6 > (9793) 4 > (9793) 4 > (9793) -1.7582573890686 > (9793) -1.5375030040741 > (9793) 4 > (9793) 3 $$$$ 12131116032D http://www.chemnavigator.com 21 21 0 0 1 0 0 0 0 0999 V2000 -0.1600 2.9500 0.0000 C 0 0 0 0 0 0 -0.9200 2.3100 0.0000 C 0 0 0 0 0 0 -0.7500 1.3300 0.0000 C 0 0 0 0 0 0 0.1900 0.9800 0.0000 C 0 0 0 0 0 0 0.9600 1.6300 0.0000 C 0 0 0 0 0 0 0.7800 2.6100 0.0000 C 0 0 0 0 0 0 0.3700 0.0000 0.0000 C 0 0 0 0 0 0 0.8700 -0.8700 0.0000 C 0 0 1 0 0 0 1.3700 0.0000 0.0000 H 0 0 0 0 0 0 1.7300 -1.3700 0.0000 C 0 0 0 0 0 0 1.7300 -2.3700 0.0000 O 0 0 0 0 0 0 2.6000 -0.8700 0.0000 O 0 0 0 0 0 0 0.0000 -1.3700 0.0000 N 0 0 0 0 0 0 -0.5000 -2.2300 0.0000 C 0 0 0 0 0 0 0.0000 -3.1000 0.0000 C 0 0 2 0 0 0 0.8700 -2.6000 0.0000 H 0 0 0 0 0 0 -0.5000 -3.9600 0.0000 C 0 0 0 0 0 0 -1.5000 -3.9600 0.0000 C 0 0 0 0 0 0 -1.2100 -3.2600 0.0000 C 0 0 0 0 0 0 0.8700 -3.6000 0.0000 N 0 0 0 0 0 0 -1.5000 -2.2300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 8 7 1 0 8 9 1 6 8 10 1 0 8 13 1 0 10 11 1 0 10 12 2 0 13 14 1 0 15 14 1 0 14 21 2 0 15 16 1 6 15 17 1 0 15 20 1 0 17 18 1 0 17 19 1 0 M END > (9794) S777366 > (9794) C14H20N2O3 > (9794) 264.324493408203 > (9794) > (9794) 123 > (9794) B > (9794) 6 > (9794) MyriaScreenII > (9794) http://myriascreen.com/ > (9794) c1ccc(cc1)C[C@@H](C(O)=O)NC([C@H](C(C)C)N)=O > (9794) (2S)-2-((2S)-2-amino-3-methylbutanoylamino)-3-phenylpropanoic acid > (9794) 5 > (9794) 4 > (9794) 5 > (9794) -3.41884088516235 > (9794) 1.8687607049942 > (9794) 3 > (9794) 4 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 0.8200 0.0000 0.0000 C 0 0 0 0 0 0 0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 1.6400 -1.4200 0.0000 N 0 0 0 0 0 0 2.4600 -0.9500 0.0000 C 0 0 0 0 0 0 2.4600 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 -1.4200 0.0000 N 0 0 0 0 0 0 -0.8200 -0.9500 0.0000 C 0 0 0 0 0 0 -0.8200 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.4700 0.0000 C 0 0 0 0 0 0 0.0000 1.4200 0.0000 S 0 0 0 0 0 0 -1.6400 -1.4200 0.0000 S 0 0 0 0 0 0 -2.4600 -0.9500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 2 0 7 8 1 0 7 11 1 0 8 9 2 0 9 10 1 0 11 12 1 0 M END > (9795) S777730 > (9795) C6H6N4S2 > (9795) 198.272598266602 > (9795) > (9795) 123 > (9795) C > (9795) 6 > (9795) MyriaScreenII > (9795) http://myriascreen.com/ > (9795) c12c([nH]cn2)nc(nc1S)SC > (9795) 2-methylthiopurine-6-thiol > (9795) 4 > (9795) 4 > (9795) 2 > (9795) -2.70488095283508 > (9795) -0.128914892673492 > (9795) 0 > (9795) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.5300 -0.4600 0.0000 C 0 0 0 0 0 0 0.5000 -1.4600 0.0000 C 0 0 0 0 0 0 1.4400 -1.7900 0.0000 N 0 0 0 0 0 0 2.0500 -1.0000 0.0000 C 0 0 0 0 0 0 1.4900 -0.1800 0.0000 N 0 0 0 0 0 0 1.8300 0.7600 0.0000 C 0 0 0 0 0 0 1.1800 1.5200 0.0000 C 0 0 0 0 0 0 1.9500 2.1700 0.0000 C 0 0 0 0 0 0 1.3000 2.9300 0.0000 C 0 0 0 0 0 0 -0.3800 -1.9300 0.0000 C 0 0 0 0 0 0 -1.2300 -1.4100 0.0000 N 0 0 0 0 0 0 -1.2000 -0.4100 0.0000 C 0 0 0 0 0 0 -0.3200 0.0700 0.0000 N 0 0 0 0 0 0 -2.0500 0.1100 0.0000 N 0 0 0 0 0 0 -0.4100 -2.9300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > (9796) S781797 > (9796) C9H13N5O > (9796) 207.235321044922 > (9796) > (9796) 123 > (9796) D > (9796) 6 > (9796) MyriaScreenII > (9796) http://myriascreen.com/ > (9796) c12c(ncn1CCCC)c(nc(n2)N)O > (9796) 2-amino-9-butylpurin-6-ol > (9796) 6 > (9796) 4 > (9796) 4 > (9796) -2.97870755195618 > (9796) 0.665121614933014 > (9796) 1 > (9796) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 1.5300 -0.5800 0.0000 N 0 0 0 0 0 0 0.7100 -0.0900 0.0000 C 0 0 0 0 0 0 0.7100 0.8500 0.0000 C 0 0 0 0 0 0 2.4400 0.8500 0.0000 C 0 0 0 0 0 0 2.4400 -0.0600 0.0000 C 0 0 0 0 0 0 -0.1000 1.3100 0.0000 C 0 0 0 0 0 0 -0.8800 0.8500 0.0000 C 0 0 0 0 0 0 -0.8800 -0.0900 0.0000 C 0 0 0 0 0 0 -0.1000 -0.5400 0.0000 C 0 0 0 0 0 0 -0.1000 -1.7400 0.0000 N 0 0 0 0 0 0 0.7200 -2.2200 0.0000 O 0 0 0 0 0 0 -0.9100 -2.2200 0.0000 O 0 0 0 0 0 0 -1.6200 1.2700 0.0000 N 0 0 0 0 0 0 -2.4400 0.7900 0.0000 O 0 0 0 0 0 0 -1.6300 2.2200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 9 1 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 2 0 7 8 1 0 7 13 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 13 14 1 0 13 15 2 0 M CHG 4 10 1 11 -1 13 1 14 -1 M END > (9797) S782211 > (9797) C8H7N3O4 > (9797) 209.161407470703 > (9797) > (9797) 123 > (9797) E > (9797) 6 > (9797) MyriaScreenII > (9797) http://myriascreen.com/ > (9797) N1CCc2c1c(cc(c2)[N+]([O-])=O)[N+]([O-])=O > (9797) 5,7-dinitroindoline > (9797) 7 > (9797) 4 > (9797) 0 > (9797) -3.26636600494385 > (9797) 1.96921586990356 > (9797) 4 > (9797) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 -0.4100 -1.0300 0.0000 C 0 0 0 0 0 0 -0.3800 -0.0300 0.0000 C 0 0 0 0 0 0 0.5800 0.2500 0.0000 N 0 0 0 0 0 0 1.1400 -0.5700 0.0000 C 0 0 0 0 0 0 0.5300 -1.3600 0.0000 N 0 0 0 0 0 0 2.1400 -0.6000 0.0000 S 0 0 0 0 0 0 -1.2300 0.5000 0.0000 C 0 0 0 0 0 0 -2.1100 0.0200 0.0000 N 0 0 0 0 0 0 -2.1400 -0.9800 0.0000 C 0 0 0 0 0 0 -1.2900 -1.5000 0.0000 N 0 0 0 0 0 0 -1.2000 1.5000 0.0000 S 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 4 6 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 2 0 M END > (9798) S782742 > (9798) C5H4N4S2 > (9798) 184.245727539063 > (9798) > (9798) 123 > (9798) F > (9798) 6 > (9798) MyriaScreenII > (9798) http://myriascreen.com/ > (9798) c12c(nc([nH]1)S)c(ncn2)S > (9798) purine-6,8-dithiol > (9798) 4 > (9798) 4 > (9798) 2 > (9798) -2.42790842056274 > (9798) -0.687167823314667 > (9798) 0 > (9798) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 -0.2000 -0.0300 0.0000 C 0 0 0 0 0 0 -0.2300 -1.0300 0.0000 C 0 0 0 0 0 0 0.7100 -1.3600 0.0000 N 0 0 0 0 0 0 1.3200 -0.5700 0.0000 C 0 0 0 0 0 0 0.7600 0.2500 0.0000 N 0 0 0 0 0 0 2.3200 -0.6000 0.0000 S 0 0 0 0 0 0 2.8400 0.2500 0.0000 C 0 0 0 0 0 0 -1.1100 -1.5000 0.0000 N 0 0 0 0 0 0 -1.9600 -0.9800 0.0000 C 0 0 0 0 0 0 -1.9300 0.0200 0.0000 N 0 0 0 0 0 0 -1.0500 0.5000 0.0000 C 0 0 0 0 0 0 -1.0200 1.5000 0.0000 O 0 0 0 0 0 0 -2.8400 -1.4600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 2 0 9 10 1 0 9 13 1 0 10 11 2 0 11 12 1 0 M END > (9799) S782955 > (9799) C6H6N4O2S > (9799) 198.20539855957 > (9799) > (9799) 123 > (9799) G > (9799) 6 > (9799) MyriaScreenII > (9799) http://myriascreen.com/ > (9799) c12c([nH]c(n1)SC)nc(nc2O)O > (9799) 8-methylthiopurine-2,6-diol > (9799) 6 > (9799) 4 > (9799) 3 > (9799) -2.07908606529236 > (9799) -1.40093266963959 > (9799) 2 > (9799) 3 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 0.8700 0.4900 0.0000 C 0 0 0 0 0 0 0.0100 -0.0100 0.0000 N 0 0 0 0 0 0 0.0100 -1.0100 0.0000 C 0 0 0 0 0 0 -0.8600 -1.5200 0.0000 C 0 0 0 0 0 0 -1.7200 -1.0200 0.0000 C 0 0 0 0 0 0 -2.6000 -1.5200 0.0000 C 0 0 0 0 0 0 -2.6000 -2.5100 0.0000 C 0 0 0 0 0 0 -1.7200 -3.0100 0.0000 C 0 0 0 0 0 0 -0.8600 -2.5100 0.0000 C 0 0 0 0 0 0 0.8800 -1.5100 0.0000 O 0 0 0 0 0 0 1.7400 -0.0100 0.0000 C 0 0 0 0 0 0 2.6000 0.4900 0.0000 O 0 0 0 0 0 0 2.6000 1.4900 0.0000 C 0 0 0 0 0 0 1.7400 -1.0100 0.0000 O 0 0 0 0 0 0 0.8600 1.5000 0.0000 C 0 0 0 0 0 0 0.0100 2.0000 0.0000 C 0 0 0 0 0 0 0.0200 3.0100 0.0000 C 0 0 0 0 0 0 -0.8600 1.5100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 15 1 0 2 3 1 0 3 4 1 0 3 10 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 11 12 1 0 11 14 2 0 12 13 1 0 15 16 1 0 16 17 1 0 16 18 1 0 M END > (9800) S782963 > (9800) C14H19NO3 > (9800) 249.309799194336 > (9800) > (9800) 123 > (9800) H > (9800) 6 > (9800) MyriaScreenII > (9800) http://myriascreen.com/ > (9800) C(C(NC(c1ccccc1)=O)CC(C)C)(OC)=O > (9800) methyl (2S)-4-methyl-2-(phenylcarbonylamino)pentanoate > (9800) 4 > (9800) 4 > (9800) 4 > (9800) -4.0385684967041 > (9800) 3.24179267883301 > (9800) 3 > (9800) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -1.2400 2.1000 0.0000 C 0 0 0 0 0 0 -1.2400 1.1200 0.0000 C 0 0 0 0 0 0 -2.0900 0.6300 0.0000 N 0 0 0 0 0 0 -2.9400 1.1200 0.0000 C 0 0 0 0 0 0 -2.9400 2.1000 0.0000 C 0 0 0 0 0 0 -3.7900 2.5900 0.0000 C 0 0 0 0 0 0 -4.6400 2.1000 0.0000 C 0 0 0 0 0 0 -4.6400 1.1200 0.0000 C 0 0 0 0 0 0 -3.7900 0.6300 0.0000 C 0 0 0 0 0 0 -2.0900 -0.3600 0.0000 C 0 0 0 0 0 0 -1.2400 -0.8500 0.0000 C 0 0 0 0 0 0 -1.2400 -1.8300 0.0000 C 0 0 0 0 0 0 -0.3900 -2.3200 0.0000 C 0 0 0 0 0 0 -0.3900 -3.3000 0.0000 C 0 0 0 0 0 0 0.4600 -3.7900 0.0000 C 0 0 0 0 0 0 1.3100 -3.3000 0.0000 C 0 0 0 0 0 0 1.3100 -2.3200 0.0000 C 0 0 0 0 0 0 0.4600 -1.8300 0.0000 C 0 0 0 0 0 0 -0.3900 0.6300 0.0000 O 0 0 0 0 0 0 -0.2600 2.1000 0.0000 C 0 0 0 0 0 0 0.2300 2.9500 0.0000 C 0 0 0 0 0 0 1.2100 2.9500 0.0000 C 0 0 0 0 0 0 1.7000 2.1000 0.0000 C 0 0 0 0 0 0 2.6800 2.1000 0.0000 C 0 0 0 0 0 0 3.1700 2.9500 0.0000 C 0 0 0 0 0 0 2.6800 3.7900 0.0000 C 0 0 0 0 0 0 1.7000 3.7900 0.0000 C 0 0 0 0 0 0 4.1500 2.9400 0.0000 C 0 0 0 0 0 0 4.6400 2.1000 0.0000 C 0 0 0 0 0 0 4.1500 1.2500 0.0000 C 0 0 0 0 0 0 3.1700 1.2500 0.0000 C 0 0 0 0 0 0 -0.2600 3.7900 0.0000 O 0 0 0 0 0 0 -1.2400 3.0800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 1 0 1 33 1 0 2 3 1 0 2 19 2 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 1 0 21 22 1 0 21 32 2 0 22 23 1 0 22 27 2 0 23 24 2 0 24 25 1 0 24 31 1 0 25 26 2 0 25 28 1 0 26 27 1 0 28 29 1 0 29 30 1 0 30 31 1 0 M END > (9801) ST095563 > (9801) C29H27NO3 > (9801) 437.538330078125 > (9801) > (9801) 123 > (9801) A > (9801) 7 > (9801) MyriaScreenII > (9801) http://myriascreen.com/ > (9801) C1(C(c2c(cccc2)N1C\C=C\c1ccccc1)(CC(c1cc2CCCCc2cc1)=O)O)=O > (9801) 1-((2E)-3-phenylprop-2-enyl)-3-hydroxy-3-(2-oxo-2-(2-5,6,7,8-tetrahydronaphthy l)ethyl)indolin-2-one > (9801) 4 > (9801) 3 > (9801) 6 > (9801) -6.12498235702515 > (9801) 6.69127368927002 > (9801) 3 > (9801) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 36 0 0 0 0 0 0 0 0999 V2000 -1.2200 2.0500 0.0000 C 0 0 0 0 0 0 -1.2200 1.0900 0.0000 C 0 0 0 0 0 0 -2.0500 0.6100 0.0000 N 0 0 0 0 0 0 -2.8800 1.0900 0.0000 C 0 0 0 0 0 0 -2.8800 2.0500 0.0000 C 0 0 0 0 0 0 -3.7200 2.5400 0.0000 C 0 0 0 0 0 0 -4.5500 2.0500 0.0000 C 0 0 0 0 0 0 -4.5500 1.0900 0.0000 C 0 0 0 0 0 0 -3.7200 0.6100 0.0000 C 0 0 0 0 0 0 -2.0500 -0.3500 0.0000 C 0 0 0 0 0 0 -1.2200 -0.8300 0.0000 C 0 0 0 0 0 0 -1.2200 -1.7900 0.0000 C 0 0 0 0 0 0 -0.3800 -2.2700 0.0000 C 0 0 0 0 0 0 0.4500 -1.7900 0.0000 C 0 0 0 0 0 0 1.2800 -2.2700 0.0000 C 0 0 0 0 0 0 1.2800 -3.2400 0.0000 C 0 0 0 0 0 0 0.4500 -3.7100 0.0000 C 0 0 0 0 0 0 -0.3800 -3.2400 0.0000 C 0 0 0 0 0 0 -0.3800 0.6100 0.0000 O 0 0 0 0 0 0 -0.2600 2.0500 0.0000 C 0 0 0 0 0 0 0.2200 2.8900 0.0000 C 0 0 0 0 0 0 1.1800 2.8900 0.0000 C 0 0 0 0 0 0 1.6600 2.0500 0.0000 O 0 0 0 0 0 0 2.6200 2.0500 0.0000 C 0 0 0 0 0 0 3.1100 2.8900 0.0000 C 0 0 0 0 0 0 1.6600 3.7100 0.0000 C 0 0 0 0 0 0 4.0600 2.8900 0.0000 C 0 0 0 0 0 0 4.5500 2.0500 0.0000 C 0 0 0 0 0 0 4.0600 1.2200 0.0000 C 0 0 0 0 0 0 3.1100 1.2200 0.0000 C 0 0 0 0 0 0 -0.2600 3.7100 0.0000 O 0 0 0 0 0 0 -1.2200 3.0100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 1 0 1 32 1 0 2 3 1 0 2 19 2 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 20 21 1 0 21 22 1 0 21 31 2 0 22 23 1 0 22 26 2 0 23 24 1 0 24 25 2 0 24 30 1 0 25 26 1 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 M END > (9802) ST095567 > (9802) C27H21NO4 > (9802) 423.468078613281 > (9802) > (9802) 123 > (9802) B > (9802) 7 > (9802) MyriaScreenII > (9802) http://myriascreen.com/ > (9802) C1(C(c2c(cccc2)N1C\C=C\c1ccccc1)(CC(c1oc2ccccc2c1)=O)O)=O > (9802) 1-((2E)-3-phenylprop-2-enyl)-3-(2-benzo[d]furan-2-yl-2-oxoethyl)-3-hydroxyindo lin-2-one > (9802) 5 > (9802) 4 > (9802) 6 > (9802) -5.76778697967529 > (9802) 5.86615705490112 > (9802) 4 > (9802) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.1600 -1.7200 0.0000 C 0 0 0 0 0 0 -3.0200 -1.2200 0.0000 C 0 0 0 0 0 0 -3.0200 -0.2200 0.0000 O 0 0 0 0 0 0 -2.1600 0.2800 0.0000 C 0 0 0 0 0 0 -1.2900 -0.2200 0.0000 C 0 0 0 0 0 0 -1.2900 -1.2200 0.0000 N 0 0 0 0 0 0 -0.4200 -1.7200 0.0000 C 0 0 0 0 0 0 0.4400 -1.2200 0.0000 C 0 0 0 0 0 0 0.5500 -0.2200 0.0000 C 0 0 0 0 0 0 1.5200 -0.0100 0.0000 C 0 0 0 0 0 0 2.0200 0.8500 0.0000 C 0 0 0 0 0 0 1.5200 1.7200 0.0000 O 0 0 0 0 0 0 3.0200 0.8500 0.0000 O 0 0 0 0 0 0 2.0200 -0.8800 0.0000 C 0 0 0 0 0 0 1.3500 -1.6200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 15 1 0 9 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 11 13 2 0 14 15 1 0 M END > (9803) ST095583 > (9803) C10H13NO4 > (9803) 211.217559814453 > (9803) HCL > (9803) 123 > (9803) C > (9803) 7 > (9803) MyriaScreenII > (9803) http://myriascreen.com/ > (9803) C1COCCN1Cc1cc(co1)C(O)=O > (9803) 5-(morpholin-4-ylmethyl)furan-3-carboxylic acid > (9803) 5 > (9803) 4 > (9803) 3 > (9803) -2.84467649459839 > (9803) 0.420642733573914 > (9803) 4 > (9803) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 2.0000 0.0000 N 0 0 0 0 0 0 -1.3000 2.0000 0.0000 Cl 0 0 0 0 0 0 -1.3000 -2.0000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 12 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 11 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 10 1 0 8 9 1 0 M END > (9804) ST095584 > (9804) C9H11Cl2N > (9804) 204.098480224609 > (9804) HCL > (9804) 123 > (9804) D > (9804) 7 > (9804) MyriaScreenII > (9804) http://myriascreen.com/ > (9804) c1(ccc(c(c1)C(CC)N)Cl)Cl > (9804) 1-(2,5-dichlorophenyl)propylamine > (9804) 1 > (9804) 4 > (9804) 2 > (9804) -3.70140266418457 > (9804) 3.27041792869568 > (9804) 0 > (9804) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.4800 0.0000 0.0000 N 0 0 0 0 0 0 0.2300 -0.9700 0.0000 C 0 0 0 0 0 0 -0.7400 -1.2300 0.0000 N 0 0 0 0 0 0 -1.4500 -0.5300 0.0000 C 0 0 0 0 0 0 -1.2000 0.4400 0.0000 C 0 0 0 0 0 0 -0.2400 0.7100 0.0000 C 0 0 0 0 0 0 0.0200 1.6700 0.0000 O 0 0 0 0 0 0 -1.9000 1.1400 0.0000 C 0 0 0 0 0 0 -2.8700 0.8700 0.0000 C 0 0 0 0 0 0 -3.1200 -0.0900 0.0000 C 0 0 0 0 0 0 -2.4200 -0.7900 0.0000 C 0 0 0 0 0 0 0.9400 -1.6700 0.0000 O 0 0 0 0 0 0 1.4500 0.2700 0.0000 C 0 0 0 0 0 0 2.1500 -0.4400 0.0000 C 0 0 0 0 0 0 3.1200 -0.1800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 13 1 0 2 3 1 0 2 12 2 0 3 4 1 0 4 5 1 0 4 11 2 0 5 6 1 0 5 8 2 0 6 7 2 0 8 9 1 0 9 10 2 0 10 11 1 0 13 14 1 0 14 15 1 0 M END > (9805) ST095588 > (9805) C10H10N2O3 > (9805) 206.201080322266 > (9805) > (9805) 123 > (9805) E > (9805) 7 > (9805) MyriaScreenII > (9805) http://myriascreen.com/ > (9805) n1(c([nH]c2c(c1=O)cccc2)=O)CCO > (9805) 3-(2-hydroxyethyl)-1,3-dihydroquinazoline-2,4-dione > (9805) 5 > (9805) 4 > (9805) 3 > (9805) -2.58751153945923 > (9805) -0.548008739948273 > (9805) 3 > (9805) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.3100 -0.0700 0.0000 C 0 0 0 0 0 0 1.3100 -0.0800 0.0000 C 0 0 0 0 0 0 1.6100 -1.0300 0.0000 C 0 0 0 0 0 0 0.8100 -1.6200 0.0000 O 0 0 0 0 0 0 -0.0100 -1.0200 0.0000 C 0 0 0 0 0 0 -0.9500 -1.3300 0.0000 C 0 0 0 0 0 0 -1.2700 -2.2800 0.0000 O 0 0 0 0 0 0 -2.2700 -2.2700 0.0000 C 0 0 0 0 0 0 -2.5700 -1.3100 0.0000 C 0 0 0 0 0 0 -1.7600 -0.7400 0.0000 C 0 0 0 0 0 0 2.5700 -1.3400 0.0000 N 0 0 0 0 0 0 1.9000 0.7200 0.0000 C 0 0 0 0 0 0 2.4900 1.5300 0.0000 N 0 0 0 0 0 0 -0.2700 0.7300 0.0000 C 0 0 0 0 0 0 -1.2700 0.7400 0.0000 O 0 0 0 0 0 0 -1.5700 1.6900 0.0000 C 0 0 0 0 0 0 -0.7700 2.2800 0.0000 C 0 0 0 0 0 0 0.0500 1.6900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 14 1 0 2 3 2 0 2 12 1 0 3 4 1 0 3 11 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 2 0 9 10 1 0 12 13 3 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (9806) ST095595 > (9806) C13H8N2O3 > (9806) 240.218200683594 > (9806) > (9806) 123 > (9806) F > (9806) 7 > (9806) MyriaScreenII > (9806) http://myriascreen.com/ > (9806) c1(c(c(N)oc1c1occc1)C#N)c1occc1 > (9806) 2-amino-4,5-di(2-furyl)furan-3-carbonitrile > (9806) 5 > (9806) 4 > (9806) 2 > (9806) -3.66861128807068 > (9806) 2.60917496681213 > (9806) 3 > (9806) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 3.0300 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -2.7500 0.0000 C 0 0 0 0 0 0 3.9000 -1.2500 0.0000 C 0 0 0 0 0 0 3.9000 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 C 0 0 0 0 0 0 2.1600 1.7500 0.0000 C 0 0 0 0 0 0 3.9000 1.7500 0.0000 C 0 0 0 0 0 0 2.1600 -0.2500 0.0000 C 0 0 0 0 0 0 2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 O 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 N 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 N 0 0 0 0 0 0 -3.9000 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -1.2500 0.0000 C 0 0 0 0 0 0 -2.1700 1.2500 0.0000 N 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 2.7500 0.0000 N 0 0 0 0 0 0 -0.4300 1.2500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 10 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 9 1 0 6 7 1 0 6 8 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 22 1 0 14 15 1 0 15 16 1 0 15 19 2 0 16 17 1 0 16 18 1 0 19 20 1 0 20 21 1 0 20 22 2 0 M END > (9807) ST095604 > (9807) C16H23N5O > (9807) 301.391723632813 > (9807) > (9807) 123 > (9807) G > (9807) 7 > (9807) MyriaScreenII > (9807) http://myriascreen.com/ > (9807) c1(ccc(c(c1)OCc1nc(nc(n1)N)N(C)C)C(C)C)C > (9807) (4-amino-6-{[5-methyl-2-(methylethyl)phenoxy]methyl}(1,3,5-triazin-2-yl))dimet hylamine > (9807) 6 > (9807) 4 > (9807) 4 > (9807) -4.68761348724365 > (9807) 4.30917167663574 > (9807) 1 > (9807) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.4700 1.3500 0.0000 N 0 0 0 0 0 0 -1.4700 1.3500 0.0000 N 0 0 0 0 0 0 -1.7800 2.3000 0.0000 N 0 0 0 0 0 0 -0.9700 2.8900 0.0000 N 0 0 0 0 0 0 -0.1600 2.3000 0.0000 C 0 0 0 0 0 0 0.1200 0.5500 0.0000 C 0 0 0 0 0 0 -0.2900 -0.3700 0.0000 C 0 0 0 0 0 0 0.2900 -1.1700 0.0000 C 0 0 0 0 0 0 1.2800 -1.0700 0.0000 C 0 0 0 0 0 0 1.7000 -0.1500 0.0000 C 0 0 0 0 0 0 1.1000 0.6500 0.0000 C 0 0 0 0 0 0 1.7800 -1.9400 0.0000 N 0 0 0 0 0 0 -0.1200 -2.0800 0.0000 O 0 0 0 0 0 0 0.4700 -2.8900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 6 1 0 2 3 2 0 3 4 1 0 4 5 2 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 12 1 0 10 11 2 0 13 14 1 0 M END > (9808) ST095610 > (9808) C8H9N5O > (9808) 191.192565917969 > (9808) > (9808) 123 > (9808) H > (9808) 7 > (9808) MyriaScreenII > (9808) http://myriascreen.com/ > (9808) n1(nnnc1)c1cc(OC)c(cc1)N > (9808) 2-methoxy-4-(1,2,3,4-tetraazolyl)phenylamine > (9808) 6 > (9808) 4 > (9808) 1 > (9808) -2.96340274810791 > (9808) 0.662356853485107 > (9808) 1 > (9808) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.5100 0.4500 0.0000 C 0 0 0 0 0 0 0.6100 1.4400 0.0000 N 0 0 0 0 0 0 1.5900 1.6500 0.0000 C 0 0 0 0 0 0 2.0900 0.7800 0.0000 S 0 0 0 0 0 0 1.4200 0.0400 0.0000 C 0 0 0 0 0 0 1.6300 -0.9400 0.0000 C 0 0 0 0 0 0 1.9900 2.5600 0.0000 N 0 0 0 0 0 0 -0.3600 -0.0600 0.0000 C 0 0 0 0 0 0 -1.2200 0.4400 0.0000 C 0 0 0 0 0 0 -2.0900 -0.0600 0.0000 C 0 0 0 0 0 0 -2.0900 -1.0600 0.0000 C 0 0 0 0 0 0 -1.2200 -1.5600 0.0000 C 0 0 0 0 0 0 -0.3500 -1.0600 0.0000 C 0 0 0 0 0 0 -1.2200 -2.5600 0.0000 Cl 0 0 0 0 0 0 -1.2300 1.4400 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 8 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 8 9 2 0 8 13 1 0 9 10 1 0 9 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > (9809) ST095612 > (9809) C10H8Cl2N2S > (9809) 259.158386230469 > (9809) HBr > (9809) 123 > (9809) A > (9809) 8 > (9809) MyriaScreenII > (9809) http://myriascreen.com/ > (9809) c1(nc(N)sc1C)c1c(ccc(c1)Cl)Cl > (9809) 4-(2,5-dichlorophenyl)-5-methyl-1,3-thiazole-2-ylamine > (9809) 2 > (9809) 4 > (9809) 1 > (9809) -4.13125705718994 > (9809) 4.17525815963745 > (9809) 0 > (9809) 2 $$$$ 12131116032D http://www.chemnavigator.com 29 33 0 0 0 0 0 0 0 0999 V2000 -0.4100 1.6200 0.0000 C 0 0 0 0 0 0 -1.0000 0.8100 0.0000 N 0 0 0 0 0 0 -0.6000 -0.1000 0.0000 C 0 0 0 0 0 0 0.3900 -0.2100 0.0000 C 0 0 0 0 0 0 0.9900 0.6000 0.0000 C 0 0 0 0 0 0 0.5900 1.5200 0.0000 N 0 0 0 0 0 0 1.9800 0.4900 0.0000 C 0 0 0 0 0 0 0.8000 -1.1300 0.0000 C 0 0 0 0 0 0 0.2000 -1.9400 0.0000 O 0 0 0 0 0 0 1.7800 -1.2300 0.0000 C 0 0 0 0 0 0 2.3700 -0.4300 0.0000 C 0 0 0 0 0 0 3.3600 -0.5400 0.0000 C 0 0 0 0 0 0 3.7700 -1.4600 0.0000 C 0 0 0 0 0 0 3.1800 -2.2600 0.0000 C 0 0 0 0 0 0 2.1800 -2.1500 0.0000 C 0 0 0 0 0 0 -1.1900 -0.9000 0.0000 C 0 0 0 0 0 0 -0.7800 -1.8200 0.0000 C 0 0 0 0 0 0 -1.3700 -2.6300 0.0000 C 0 0 0 0 0 0 -0.9700 -3.5400 0.0000 I 0 0 0 0 0 0 -2.3600 -2.5200 0.0000 C 0 0 0 0 0 0 -2.7700 -1.6000 0.0000 C 0 0 0 0 0 0 -2.1800 -0.8000 0.0000 C 0 0 0 0 0 0 -1.9500 1.1200 0.0000 C 0 0 0 0 0 0 -1.9500 2.1200 0.0000 C 0 0 0 0 0 0 -1.0000 2.4300 0.0000 N 0 0 0 0 0 0 -2.8200 2.6200 0.0000 C 0 0 0 0 0 0 -3.6800 2.1200 0.0000 C 0 0 0 0 0 0 -3.6800 1.1200 0.0000 C 0 0 0 0 0 0 -2.8200 0.6200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 25 2 0 2 3 1 0 2 23 1 0 3 4 1 0 3 16 1 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 2 0 16 22 1 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 2 0 23 24 1 0 23 29 2 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 M END > (9810) ST095614 > (9810) C24H18IN3O > (9810) 491.331024169922 > (9810) > (9810) 123 > (9810) B > (9810) 8 > (9810) MyriaScreenII > (9810) http://myriascreen.com/ > (9810) c12n(C(c3cc(I)ccc3)C(=C(N2)C)C(=O)c2ccccc2)c2ccccc2n1 > (9810) 4-(3-iodophenyl)-2-methyl(1,4,5-trihydropyrimidino[1,2-a]benzimidazol-3-yl) ph enyl ketone > (9810) 4 > (9810) 3 > (9810) 2 > (9810) -5.98646688461304 > (9810) 6.56713104248047 > (9810) 1 > (9810) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 1.2900 0.0100 0.0000 N 0 0 0 0 0 0 0.4200 0.5100 0.0000 C 0 0 0 0 0 0 -0.4400 0.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 -1.5000 0.0000 N 0 0 0 0 0 0 1.3000 -0.9900 0.0000 C 0 0 0 0 0 0 2.1700 -1.4900 0.0000 N 0 0 0 0 0 0 -1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1600 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.5000 0.0000 Cl 0 0 0 0 0 0 0.4200 1.5000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 8 2 0 5 6 2 0 6 7 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 M END > (9811) ST095620 > (9811) C8H7ClN4 > (9811) 194.623245239258 > (9811) > (9811) 123 > (9811) C > (9811) 8 > (9811) MyriaScreenII > (9811) http://myriascreen.com/ > (9811) n1c(c2c(Cl)cccc2nc1N)N > (9811) 5-chloroquinazoline-2,4-diamine > (9811) 4 > (9811) 4 > (9811) 0 > (9811) -3.04948663711548 > (9811) 1.2854517698288 > (9811) 0 > (9811) 4 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -1.6500 0.8200 0.0000 C 0 0 0 0 0 0 -1.6500 -0.1500 0.0000 C 0 0 0 0 0 0 -0.8200 -0.6300 0.0000 C 0 0 0 0 0 0 0.0200 -0.1500 0.0000 C 0 0 0 0 0 0 0.0200 0.8300 0.0000 C 0 0 0 0 0 0 -0.8200 1.3000 0.0000 C 0 0 0 0 0 0 0.8600 -0.6300 0.0000 C 0 0 0 0 0 0 0.1700 -1.3100 0.0000 C 0 0 0 0 0 0 1.5400 -1.3100 0.0000 C 0 0 0 0 0 0 1.5300 0.0700 0.0000 C 0 0 0 0 0 0 2.4900 -0.1700 0.0000 N 0 0 0 0 0 0 -2.4900 1.3100 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 9 1 0 7 10 1 0 8 9 1 0 10 11 1 0 M END > (9812) ST095621 > (9812) C10H12ClN > (9812) 181.66471862793 > (9812) HBr > (9812) 123 > (9812) D > (9812) 8 > (9812) MyriaScreenII > (9812) http://myriascreen.com/ > (9812) c1(ccc(cc1)C1(CC1)CN)Cl > (9812) [(4-chlorophenyl)cyclopropyl]methylamine > (9812) 1 > (9812) 4 > (9812) 1 > (9812) -3.59222054481506 > (9812) 3.02345371246338 > (9812) 0 > (9812) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 0.8600 0.5000 0.0000 C 0 0 0 0 0 0 -0.0100 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 2.6000 -2.5000 0.0000 N 0 0 0 0 0 0 -1.7300 1.0000 0.0000 N 0 0 0 0 0 0 -1.7300 2.0000 0.0000 C 0 0 0 0 0 0 -0.8700 2.5000 0.0000 C 0 0 0 0 0 0 -2.6000 0.5000 0.0000 C 0 0 0 0 0 0 -2.6000 -0.5000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 1 0 M END > (9813) ST095622 > (9813) C12H20N2 > (9813) 192.304275512695 > (9813) 2HBr > (9813) 123 > (9813) E > (9813) 8 > (9813) MyriaScreenII > (9813) http://myriascreen.com/ > (9813) c1(N(CC)CC)ccc(cc1)CCN > (9813) [4-(2-aminoethyl)phenyl]diethylamine > (9813) 2 > (9813) 4 > (9813) 3 > (9813) -3.68548274040222 > (9813) 2.64879202842712 > (9813) 0 > (9813) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 0.4300 1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 -0.5000 0.0000 N 0 0 0 0 0 0 1.3000 -1.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 C 0 0 0 0 0 0 2.1700 1.0000 0.0000 C 0 0 0 0 0 0 1.3000 1.5000 0.0000 O 0 0 0 0 0 0 3.0300 -0.5000 0.0000 O 0 0 0 0 0 0 -2.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 O 0 0 0 0 0 0 -3.0300 0.0000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 13 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 11 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 12 2 0 10 11 1 0 13 14 1 0 13 15 2 0 M END > (9814) ST095633 > (9814) C10H9NO4 > (9814) 207.185806274414 > (9814) > (9814) 123 > (9814) F > (9814) 8 > (9814) MyriaScreenII > (9814) http://myriascreen.com/ > (9814) c1c(ccc2c1N(C(CO2)=O)C)C(O)=O > (9814) 4-methyl-3-oxo-2H-benzo[e]1,4-oxazaperhydroine-6-carboxylic acid > (9814) 5 > (9814) 4 > (9814) 2 > (9814) -3.01731967926025 > (9814) 1.08578598499298 > (9814) 4 > (9814) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.5700 0.0000 C 0 0 0 0 0 0 -1.7300 -0.0700 0.0000 C 0 0 0 0 0 0 -1.7300 0.9300 0.0000 C 0 0 0 0 0 0 -0.8700 1.4300 0.0000 C 0 0 0 0 0 0 0.0000 0.9300 0.0000 C 0 0 0 0 0 0 0.0000 -0.0700 0.0000 C 0 0 0 0 0 0 0.8700 1.4300 0.0000 C 0 0 0 0 0 0 1.7300 0.9300 0.0000 C 0 0 0 0 0 0 2.6000 1.4300 0.0000 C 0 0 0 0 0 0 3.4600 0.9300 0.0000 N 0 0 0 0 0 0 -2.6000 -0.5700 0.0000 C 0 0 0 0 0 0 -2.1000 -1.4300 0.0000 C 0 0 0 0 0 0 -3.1000 0.3000 0.0000 C 0 0 0 0 0 0 -3.4600 -1.0700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 2 3 2 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 13 1 0 11 14 1 0 M END > (9815) ST095635 > (9815) C13H21N > (9815) 191.316482543945 > (9815) HCl > (9815) 123 > (9815) G > (9815) 8 > (9815) MyriaScreenII > (9815) http://myriascreen.com/ > (9815) c1c(ccc(c1)CCCN)C(C)(C)C > (9815) 3-[4-(tert-butyl)phenyl]propylamine > (9815) 1 > (9815) 4 > (9815) 2 > (9815) -4.04617357254028 > (9815) 3.85570049285889 > (9815) 0 > (9815) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 1.1000 1.2200 0.0000 C 0 0 0 0 0 0 0.6000 0.3600 0.0000 C 0 0 0 0 0 0 -0.4000 0.3600 0.0000 C 0 0 0 0 0 0 -0.9000 -0.5100 0.0000 C 0 0 0 0 0 0 -1.8900 -0.6100 0.0000 C 0 0 0 0 0 0 -2.1000 -1.5900 0.0000 C 0 0 0 0 0 0 -1.2400 -2.0900 0.0000 C 0 0 0 0 0 0 -0.4900 -1.4200 0.0000 S 0 0 0 0 0 0 1.1000 -0.5100 0.0000 N 0 0 0 0 0 0 2.1000 1.2200 0.0000 O 0 0 0 0 0 0 0.6000 2.0900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 2 0 1 11 1 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 2 0 7 8 1 0 M END > (9816) ST095636 > (9816) C7H9NO2S > (9816) 171.220001220703 > (9816) > (9816) 123 > (9816) H > (9816) 8 > (9816) MyriaScreenII > (9816) http://myriascreen.com/ > (9816) C(O)(=O)C(N)Cc1cccs1 > (9816) 2-amino-3-(2-thienyl)propanoic acid > (9816) 3 > (9816) 4 > (9816) 4 > (9816) -2.55506420135498 > (9816) 0.472890436649323 > (9816) 2 > (9816) 3 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.5000 0.0000 N 0 0 0 0 0 0 0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 0.4300 0.0000 0.0000 C 0 0 0 0 0 0 1.3000 0.5000 0.0000 C 0 0 0 0 0 0 2.1700 0.0000 0.0000 O 0 0 0 0 0 0 -2.1700 0.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 8 2 0 3 4 2 0 3 11 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 M END > (9817) ST095638 > (9817) C8H11NO2 > (9817) 153.180877685547 > (9817) HCl > (9817) 123 > (9817) A > (9817) 9 > (9817) MyriaScreenII > (9817) http://myriascreen.com/ > (9817) Cc1c(cnc(c1O)C)CO > (9817) 5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol > (9817) 3 > (9817) 4 > (9817) 3 > (9817) -2.61307859420776 > (9817) 0.548287510871887 > (9817) 2 > (9817) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -0.7500 -1.6500 0.0000 C 0 0 0 0 0 0 -0.1700 -2.4900 0.0000 C 0 0 0 0 0 0 -0.7500 -3.2900 0.0000 N 0 0 0 0 0 0 -1.7000 -2.9800 0.0000 C 0 0 0 0 0 0 -1.7000 -1.9600 0.0000 C 0 0 0 0 0 0 -2.5500 -1.4800 0.0000 C 0 0 0 0 0 0 -3.4000 -1.9600 0.0000 C 0 0 0 0 0 0 -3.4000 -2.9800 0.0000 C 0 0 0 0 0 0 -2.5500 -3.4600 0.0000 C 0 0 0 0 0 0 0.8300 -2.4900 0.0000 O 0 0 0 0 0 0 0.1900 -1.0800 0.0000 C 0 0 0 0 0 0 0.0100 -0.1000 0.0000 C 0 0 0 0 0 0 0.8600 0.4200 0.0000 C 0 0 0 0 0 0 0.8000 1.4000 0.0000 C 0 0 0 0 0 0 1.6600 1.9700 0.0000 C 0 0 0 0 0 0 2.5400 1.4600 0.0000 C 0 0 0 0 0 0 2.6200 0.5000 0.0000 C 0 0 0 0 0 0 1.7500 -0.0300 0.0000 C 0 0 0 0 0 0 3.3800 1.9600 0.0000 C 0 0 0 0 0 0 3.4000 2.9600 0.0000 C 0 0 0 0 0 0 2.5400 3.4600 0.0000 C 0 0 0 0 0 0 1.6900 2.9800 0.0000 C 0 0 0 0 0 0 -0.8700 0.3600 0.0000 O 0 0 0 0 0 0 -1.0500 -0.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 11 1 0 1 24 1 0 2 3 1 0 2 10 2 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 11 12 1 0 12 13 1 0 12 23 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 15 22 1 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > (9818) ST095662 > (9818) C20H19NO3 > (9818) 321.375793457031 > (9818) > (9818) 123 > (9818) B > (9818) 9 > (9818) MyriaScreenII > (9818) http://myriascreen.com/ > (9818) C1(C(c2c(cccc2)N1)(CC(c1cc2CCCCc2cc1)=O)O)=O > (9818) 3-hydroxy-3-(2-oxo-2-(2-5,6,7,8-tetrahydronaphthyl)ethyl)indolin-2-one > (9818) 4 > (9818) 4 > (9818) 4 > (9818) -4.5412745475769 > (9818) 4.03819561004639 > (9818) 3 > (9818) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 1.3000 1.2500 0.0000 C 0 0 0 0 0 0 2.1700 1.7500 0.0000 C 0 0 0 0 0 0 3.0300 1.2500 0.0000 N 0 0 0 0 0 0 3.0300 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 N 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 N 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 -2.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -3.2500 0.0000 C 0 0 0 0 0 0 -2.1600 -2.7500 0.0000 C 0 0 0 0 0 0 -2.1600 -1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 N 0 0 0 0 0 0 -2.1700 0.2500 0.0000 N 0 0 0 0 0 0 -2.1700 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 -0.4300 1.2500 0.0000 C 0 0 0 0 0 0 0.4300 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 2.7500 0.0000 C 0 0 0 0 0 0 -0.4300 3.2500 0.0000 C 0 0 0 0 0 0 -1.3000 2.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 16 1 0 8 9 1 0 9 10 2 0 9 17 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (9819) ST095663 > (9819) C20H23N5 > (9819) 333.436309814453 > (9819) > (9819) 123 > (9819) C > (9819) 9 > (9819) MyriaScreenII > (9819) http://myriascreen.com/ > (9819) C1N(CCNC1)c1nc2c(c(n1)NC(C)c1ccccc1)cccc2 > (9819) (phenylethyl)(2-piperazinylquinazolin-4-yl)amine > (9819) 5 > (9819) 4 > (9819) 1 > (9819) -4.34151363372803 > (9819) 2.42309021949768 > (9819) 0 > (9819) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -2.1200 0.2800 0.0000 C 0 0 0 0 0 0 -2.3800 -0.6900 0.0000 C 0 0 0 0 0 0 -1.5500 -1.2400 0.0000 S 0 0 0 0 0 0 -0.7700 -0.6100 0.0000 C 0 0 0 0 0 0 -1.1200 0.3300 0.0000 C 0 0 0 0 0 0 -0.5700 1.1600 0.0000 N 0 0 0 0 0 0 0.4300 1.1100 0.0000 C 0 0 0 0 0 0 0.8700 0.2100 0.0000 C 0 0 0 0 0 0 1.8700 0.1500 0.0000 C 0 0 0 0 0 0 2.4200 0.9900 0.0000 C 0 0 0 0 0 0 1.9600 1.8900 0.0000 C 0 0 0 0 0 0 0.9700 1.9400 0.0000 C 0 0 0 0 0 0 -2.4200 -1.7300 0.0000 O 0 0 0 0 0 0 -0.8400 -1.9400 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 3 13 2 0 3 14 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 M END > (9820) ST095664 > (9820) C10H11NO2S > (9820) 209.26887512207 > (9820) > (9820) 123 > (9820) D > (9820) 9 > (9820) MyriaScreenII > (9820) http://myriascreen.com/ > (9820) C=1C(CS(C1)(=O)=O)Nc1ccccc1 > (9820) 4-(phenylamino)-4,5-dihydrothiophene-1,1-dione > (9820) 3 > (9820) 4 > (9820) 1 > (9820) -3.14606595039368 > (9820) 1.02519464492798 > (9820) 2 > (9820) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 0.3300 0.2400 0.0000 C 0 0 0 0 0 0 0.0200 -0.7100 0.0000 N 0 0 0 0 0 0 -0.9800 -0.7100 0.0000 C 0 0 0 0 0 0 -1.2800 0.2400 0.0000 C 0 0 0 0 0 0 -0.4800 0.8300 0.0000 S 0 0 0 0 0 0 -2.2300 0.5500 0.0000 C 0 0 0 0 0 0 -2.4400 1.5200 0.0000 O 0 0 0 0 0 0 -2.9800 -0.1200 0.0000 C 0 0 0 0 0 0 -1.5700 -1.5200 0.0000 C 0 0 0 0 0 0 1.2900 0.5500 0.0000 N 0 0 0 0 0 0 2.0200 -0.1200 0.0000 C 0 0 0 0 0 0 2.9800 0.1900 0.0000 O 0 0 0 0 0 0 1.8200 -1.1000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > (9821) ST095665 > (9821) C8H10N2O2S > (9821) 198.245681762695 > (9821) > (9821) 123 > (9821) E > (9821) 9 > (9821) MyriaScreenII > (9821) http://myriascreen.com/ > (9821) c1(nc(C)c(s1)C(=O)C)NC(=O)C > (9821) N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)acetamide > (9821) 4 > (9821) 4 > (9821) 1 > (9821) -2.67815899848938 > (9821) -0.277239620685577 > (9821) 2 > (9821) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 0.1600 -0.0500 0.0000 C 0 0 0 0 0 0 -0.1500 -0.9900 0.0000 C 0 0 0 0 0 0 -1.1500 -0.9900 0.0000 O 0 0 0 0 0 0 -1.4500 -0.0500 0.0000 C 0 0 0 0 0 0 -0.6500 0.5500 0.0000 C 0 0 0 0 0 0 -0.6500 1.5400 0.0000 C 0 0 0 0 0 0 -1.5200 2.0400 0.0000 O 0 0 0 0 0 0 0.2200 2.0500 0.0000 C 0 0 0 0 0 0 -2.4100 0.2600 0.0000 C 0 0 0 0 0 0 0.4400 -1.8000 0.0000 N 0 0 0 0 0 0 1.1200 0.2600 0.0000 C 0 0 0 0 0 0 1.3300 1.2400 0.0000 O 0 0 0 0 0 0 1.8600 -0.4000 0.0000 O 0 0 0 0 0 0 1.6600 -1.3800 0.0000 C 0 0 0 0 0 0 2.4100 -2.0500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 6 8 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 M END > (9822) ST095666 > (9822) C10H13NO4 > (9822) 211.217559814453 > (9822) > (9822) 123 > (9822) F > (9822) 9 > (9822) MyriaScreenII > (9822) http://myriascreen.com/ > (9822) c1(c(oc(c1C(=O)C)C)N)C(=O)OCC > (9822) ethyl 4-acetyl-2-amino-5-methylfuran-3-carboxylate > (9822) 5 > (9822) 4 > (9822) 4 > (9822) -3.08510375022888 > (9822) 1.02729058265686 > (9822) 4 > (9822) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 0.4500 0.2400 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2600 0.0000 N 0 0 0 0 0 0 -1.3000 0.2400 0.0000 C 0 0 0 0 0 0 -1.2900 1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 1.7600 0.0000 N 0 0 0 0 0 0 0.4500 1.2500 0.0000 C 0 0 0 0 0 0 1.3100 1.7400 0.0000 O 0 0 0 0 0 0 -2.1600 1.7500 0.0000 C 0 0 0 0 0 0 -3.0300 1.2500 0.0000 C 0 0 0 0 0 0 -3.0300 0.2400 0.0000 C 0 0 0 0 0 0 -2.1600 -0.2600 0.0000 C 0 0 0 0 0 0 1.3000 -0.2700 0.0000 N 0 0 0 0 0 0 1.3100 -1.2700 0.0000 C 0 0 0 0 0 0 2.1600 -1.7600 0.0000 C 0 0 0 0 0 0 3.0300 -1.2600 0.0000 O 0 0 0 0 0 0 3.0300 -0.2700 0.0000 C 0 0 0 0 0 0 2.1600 0.2300 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 3 4 1 0 3 11 2 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (9823) ST095669 > (9823) C12H13N3O2 > (9823) 231.254241943359 > (9823) > (9823) 123 > (9823) G > (9823) 9 > (9823) MyriaScreenII > (9823) http://myriascreen.com/ > (9823) c1(nc2ccccc2[nH]c1=O)N1CCOCC1 > (9823) 3-morpholin-4-ylhydroquinoxalin-2-one > (9823) 5 > (9823) 4 > (9823) 0 > (9823) -3.38771915435791 > (9823) 1.55009734630585 > (9823) 2 > (9823) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.0100 -1.0000 0.0000 C 0 0 0 0 0 0 0.8800 -1.4900 0.0000 N 0 0 0 0 0 0 1.7400 -1.0000 0.0000 C 0 0 0 0 0 0 1.7400 0.0000 0.0000 C 0 0 0 0 0 0 0.8800 0.5000 0.0000 C 0 0 0 0 0 0 0.0100 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 0.5000 0.0000 C 0 0 0 0 0 0 -1.7400 0.0000 0.0000 C 0 0 0 0 0 0 -1.7400 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.4900 0.0000 N 0 0 0 0 0 0 -2.6200 -1.4900 0.0000 C 0 0 0 0 0 0 -0.8700 1.4900 0.0000 C 0 0 0 0 0 0 2.6200 -1.4900 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 3 4 2 0 3 13 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > (9824) ST095670 > (9824) C10H11N3 > (9824) 173.217559814453 > (9824) > (9824) 123 > (9824) H > (9824) 9 > (9824) MyriaScreenII > (9824) http://myriascreen.com/ > (9824) c12nc(N)ccc2c(cc(n1)C)C > (9824) 5,7-dimethylpyridino[2,3-b]pyridine-2-ylamine > (9824) 3 > (9824) 4 > (9824) 0 > (9824) -3.33662128448486 > (9824) 1.8948050737381 > (9824) 0 > (9824) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -1.3200 -1.3800 0.0000 S 0 0 0 0 0 0 -0.5100 -0.8000 0.0000 C 0 0 0 0 0 0 -0.8200 0.1600 0.0000 C 0 0 0 0 0 0 -1.8200 0.1600 0.0000 C 0 0 0 0 0 0 -2.1300 -0.8000 0.0000 C 0 0 0 0 0 0 -0.3200 1.0200 0.0000 N 0 0 0 0 0 0 0.6800 1.0200 0.0000 C 0 0 0 0 0 0 1.1800 1.8800 0.0000 C 0 0 0 0 0 0 2.1800 1.8800 0.0000 O 0 0 0 0 0 0 -2.1800 -1.8800 0.0000 O 0 0 0 0 0 0 -0.4500 -1.8800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 2 0 1 11 2 0 2 3 1 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 M END > (9825) ST095671 > (9825) C6H13NO3S > (9825) 179.240158081055 > (9825) > (9825) 123 > (9825) A > (9825) 10 > (9825) MyriaScreenII > (9825) http://myriascreen.com/ > (9825) S1(CC(NCCO)CC1)(=O)=O > (9825) 3-[(2-hydroxyethyl)amino]thiolane-1,1-dione > (9825) 4 > (9825) 4 > (9825) 4 > (9825) -1.76793575286865 > (9825) -2.74025750160217 > (9825) 3 > (9825) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -0.0100 -0.4300 0.0000 C 0 0 0 0 0 0 -0.0100 -1.4300 0.0000 C 0 0 0 0 0 0 0.9400 -1.7400 0.0000 S 0 0 0 0 0 0 1.5300 -0.9400 0.0000 C 0 0 0 0 0 0 0.9400 -0.1300 0.0000 N 0 0 0 0 0 0 2.5300 -0.9400 0.0000 N 0 0 0 0 0 0 -0.8100 0.1600 0.0000 C 0 0 0 0 0 0 -0.7000 1.1500 0.0000 C 0 0 0 0 0 0 -1.5000 1.7400 0.0000 C 0 0 0 0 0 0 -2.4200 1.3400 0.0000 C 0 0 0 0 0 0 -2.5300 0.3400 0.0000 C 0 0 0 0 0 0 -1.7200 -0.2400 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 7 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 M END > (9826) ST095672 > (9826) C8H7N3S > (9826) 177.229797363281 > (9826) > (9826) 123 > (9826) B > (9826) 10 > (9826) MyriaScreenII > (9826) http://myriascreen.com/ > (9826) c1(nc(sc1)N)c1ccccn1 > (9826) 4-(2-pyridyl)-1,3-thiazole-2-ylamine > (9826) 3 > (9826) 4 > (9826) 1 > (9826) -3.00571918487549 > (9826) 1.29581665992737 > (9826) 0 > (9826) 2 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 0.3700 0.4000 0.0000 C 0 0 0 0 0 0 1.2200 0.8900 0.0000 C 0 0 0 0 0 0 1.2200 1.9100 0.0000 O 0 0 0 0 0 0 2.0300 0.3500 0.0000 O 0 0 0 0 0 0 0.3700 -0.4600 0.0000 C 0 0 0 0 0 0 -0.3900 -0.9100 0.0000 N 0 0 0 0 0 0 -1.1500 -0.4600 0.0000 C 0 0 0 0 0 0 -1.1500 0.4000 0.0000 C 0 0 0 0 0 0 -2.0300 -0.9500 0.0000 O 0 0 0 0 0 0 -0.3900 -1.9100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 8 1 0 2 3 2 0 2 4 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 7 9 2 0 M END > (9827) ST095675 > (9827) C6H9NO3 > (9827) 143.142395019531 > (9827) > (9827) 123 > (9827) C > (9827) 10 > (9827) MyriaScreenII > (9827) http://myriascreen.com/ > (9827) N1(CC(C(=O)O)CC1=O)C > (9827) 1-methyl-5-oxopyrrolidine-3-carboxylic acid > (9827) 4 > (9827) 4 > (9827) 2 > (9827) -2.03159785270691 > (9827) -1.30997741222382 > (9827) 3 > (9827) 1 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.4100 -0.9400 0.0000 C 0 0 0 0 0 0 -0.4100 0.0600 0.0000 C 0 0 0 0 0 0 -1.2900 0.6100 0.0000 C 0 0 0 0 0 0 -2.1900 0.1000 0.0000 C 0 0 0 0 0 0 -2.1900 -0.8900 0.0000 C 0 0 0 0 0 0 -1.3400 -1.3900 0.0000 C 0 0 0 0 0 0 -3.0400 -1.3900 0.0000 C 0 0 0 0 0 0 0.4600 0.5100 0.0000 C 0 0 0 0 0 0 0.4900 1.5000 0.0000 C 0 0 0 0 0 0 1.3000 -0.0100 0.0000 C 0 0 0 0 0 0 0.4300 -1.4600 0.0000 O 0 0 0 0 0 0 0.3900 -2.4600 0.0000 C 0 0 0 0 0 0 1.2300 -3.0100 0.0000 C 0 0 0 0 0 0 1.1900 -3.9900 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 8 9 1 0 8 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (9828) ST095676 > (9828) C12H19NO > (9828) 193.289001464844 > (9828) HCl > (9828) 123 > (9828) D > (9828) 10 > (9828) MyriaScreenII > (9828) http://myriascreen.com/ > (9828) c1(c(ccc(c1)C)C(C)C)OCCN > (9828) 2-[5-methyl-2-(methylethyl)phenoxy]ethylamine > (9828) 2 > (9828) 4 > (9828) 4 > (9828) -3.82929468154907 > (9828) 3.3144154548645 > (9828) 1 > (9828) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -1.2900 -0.6600 0.0000 C 0 0 0 0 0 0 -1.2900 -1.6600 0.0000 C 0 0 0 0 0 0 -0.4300 -2.1600 0.0000 C 0 0 0 0 0 0 0.4400 -1.6600 0.0000 C 0 0 0 0 0 0 0.4400 -0.6600 0.0000 C 0 0 0 0 0 0 -0.4300 -0.1600 0.0000 C 0 0 0 0 0 0 1.1400 -1.3700 0.0000 N 0 0 0 0 0 0 2.1100 -1.1100 0.0000 C 0 0 0 0 0 0 2.8100 -1.8200 0.0000 C 0 0 0 0 0 0 2.5600 -2.7900 0.0000 C 0 0 0 0 0 0 1.5900 -3.0500 0.0000 C 0 0 0 0 0 0 0.8800 -2.3400 0.0000 C 0 0 0 0 0 0 0.4300 0.3300 0.0000 C 0 0 0 0 0 0 -0.4400 0.8300 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 13 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 M END > (9829) ST095677 > (9829) C12H24N2 > (9829) 196.336044311523 > (9829) 2HCl > (9829) 123 > (9829) E > (9829) 10 > (9829) MyriaScreenII > (9829) http://myriascreen.com/ > (9829) C1CCCC(N2CCCCC2)(CN)C1 > (9829) (piperidylcyclohexyl)methylamine > (9829) 2 > (9829) 4 > (9829) 1 > (9829) -3.65660262107849 > (9829) 2.55423521995544 > (9829) 0 > (9829) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -2.9400 -0.6600 0.0000 C 0 0 0 0 0 0 -2.4600 0.1800 0.0000 C 0 0 0 0 0 0 -1.9700 -0.6600 0.0000 C 0 0 0 0 0 0 -1.1300 -1.1400 0.0000 C 0 0 0 0 0 0 -0.2900 -0.6600 0.0000 N 0 0 0 0 0 0 0.5500 -1.1400 0.0000 C 0 0 0 0 0 0 1.3900 -0.6600 0.0000 N 0 0 0 0 0 0 2.2300 -1.1400 0.0000 C 0 0 0 0 0 0 2.2300 -2.1100 0.0000 C 0 0 0 0 0 0 0.5500 -2.1100 0.0000 S 0 0 0 0 0 0 3.0700 -2.6000 0.0000 C 0 0 0 0 0 0 3.9100 -2.1100 0.0000 C 0 0 0 0 0 0 3.9100 -1.1400 0.0000 C 0 0 0 0 0 0 3.0700 -0.6600 0.0000 C 0 0 0 0 0 0 -1.1300 -2.1100 0.0000 O 0 0 0 0 0 0 -2.4600 1.1400 0.0000 C 0 0 0 0 0 0 -1.6200 1.6200 0.0000 C 0 0 0 0 0 0 -1.6200 2.6000 0.0000 C 0 0 0 0 0 0 -0.7800 1.1400 0.0000 C 0 0 0 0 0 0 -3.4300 -1.5000 0.0000 C 0 0 0 0 0 0 -3.9100 -0.6600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 2 0 5 6 1 0 6 7 2 0 6 10 1 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 16 17 2 0 17 18 1 0 17 19 1 0 M END > (9830) ST095678 > (9830) C17H24N2OS > (9830) 304.456451416016 > (9830) > (9830) 123 > (9830) F > (9830) 10 > (9830) MyriaScreenII > (9830) http://myriascreen.com/ > (9830) C1(C(\C=C(\C)C)C1C(Nc1nc2CCCCc2s1)=O)(C)C > (9830) [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-N-(4,5,6,7-tetrahydrobenzoth iazol-2-yl)carboxamide > (9830) 3 > (9830) 3 > (9830) 2 > (9830) -5.1798882484436 > (9830) 6.02050590515137 > (9830) 1 > (9830) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -0.5300 -0.0300 0.0000 N 0 0 0 0 0 0 0.2800 -0.6300 0.0000 C 0 0 0 0 0 0 1.1000 -0.0600 0.0000 N 0 0 0 0 0 0 0.7800 0.8900 0.0000 N 0 0 0 0 0 0 -0.2200 0.8900 0.0000 C 0 0 0 0 0 0 -0.8100 1.7000 0.0000 O 0 0 0 0 0 0 1.6100 1.4700 0.0000 C 0 0 0 0 0 0 2.4000 0.8900 0.0000 C 0 0 0 0 0 0 2.0900 -0.0600 0.0000 C 0 0 0 0 0 0 3.3600 1.2100 0.0000 O 0 0 0 0 0 0 0.2800 -1.6300 0.0000 O 0 0 0 0 0 0 -1.4600 -0.3700 0.0000 C 0 0 0 0 0 0 -2.2400 0.2800 0.0000 C 0 0 0 0 0 0 -3.1800 -0.0700 0.0000 C 0 0 0 0 0 0 -3.3600 -1.0400 0.0000 C 0 0 0 0 0 0 -2.5800 -1.7000 0.0000 C 0 0 0 0 0 0 -1.6400 -1.3600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 9 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 8 10 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (9831) ST095680 > (9831) C11H11N3O3 > (9831) 233.226760864258 > (9831) > (9831) 123 > (9831) G > (9831) 10 > (9831) MyriaScreenII > (9831) http://myriascreen.com/ > (9831) n1(c(n2CC(Cn2c1=O)O)=O)c1ccccc1 > (9831) 6-hydroxy-2-phenylpyrazolidino[1,2-a]1,2,4-triazolidine-1,3-dione > (9831) 6 > (9831) 4 > (9831) 1 > (9831) -2.76738214492798 > (9831) -0.677168905735016 > (9831) 3 > (9831) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 0.0700 -0.2000 0.0000 C 0 0 0 0 0 0 0.6600 -1.0100 0.0000 C 0 0 0 0 0 0 0.0700 -1.8300 0.0000 N 0 0 0 0 0 0 -0.8800 -1.5200 0.0000 C 0 0 0 0 0 0 -0.8800 -0.5100 0.0000 C 0 0 0 0 0 0 -1.7500 -0.0100 0.0000 C 0 0 0 0 0 0 -2.6100 -0.5100 0.0000 C 0 0 0 0 0 0 -2.6100 -1.5200 0.0000 C 0 0 0 0 0 0 -1.7500 -2.0100 0.0000 C 0 0 0 0 0 0 0.3800 -2.7700 0.0000 C 0 0 0 0 0 0 -0.2900 -3.5200 0.0000 C 0 0 0 0 0 0 1.6600 -1.0100 0.0000 O 0 0 0 0 0 0 0.3800 0.7500 0.0000 C 0 0 0 0 0 0 1.3600 0.9600 0.0000 C 0 0 0 0 0 0 1.6600 1.9100 0.0000 C 0 0 0 0 0 0 2.6100 2.2100 0.0000 S 0 0 0 0 0 0 2.6100 3.2100 0.0000 C 0 0 0 0 0 0 1.6600 3.5200 0.0000 C 0 0 0 0 0 0 1.0800 2.7100 0.0000 C 0 0 0 0 0 0 2.0300 0.2200 0.0000 O 0 0 0 0 0 0 -0.6400 0.5200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 1 21 1 0 2 3 1 0 2 12 2 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 13 14 1 0 14 15 1 0 14 20 2 0 15 16 1 0 15 19 2 0 16 17 1 0 17 18 2 0 18 19 1 0 M END > (9832) ST095683 > (9832) C16H15NO3S > (9832) 301.366027832031 > (9832) > (9832) 123 > (9832) H > (9832) 10 > (9832) MyriaScreenII > (9832) http://myriascreen.com/ > (9832) C1(C(c2c(cccc2)N1CC)(CC(c1sccc1)=O)O)=O > (9832) 1-ethyl-3-hydroxy-3-(2-oxo-2-(2-thienyl)ethyl)indolin-2-one > (9832) 4 > (9832) 4 > (9832) 5 > (9832) -3.97608995437622 > (9832) 2.26126146316528 > (9832) 3 > (9832) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 -3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 -3.4600 0.5000 0.0000 N 0 0 0 0 0 0 -2.6000 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 2.6000 1.0000 0.0000 C 0 0 0 0 0 0 3.4600 0.5000 0.0000 N 0 0 0 0 0 0 3.4600 -0.5000 0.0000 C 0 0 0 0 0 0 2.6000 -1.0000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (9833) ST095685 > (9833) C13H26N2 > (9833) 210.362915039063 > (9833) > (9833) 123 > (9833) A > (9833) 11 > (9833) MyriaScreenII > (9833) http://myriascreen.com/ > (9833) C1CNCCC1CCCC1CCNCC1 > (9833) 4-(3-(4-piperidyl)propyl)piperidine > (9833) 2 > (9833) 4 > (9833) 4 > (9833) -3.85149765014648 > (9833) 3.00002884864807 > (9833) 0 > (9833) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.0100 -0.5100 0.0000 C 0 0 0 0 0 0 -0.0100 0.5000 0.0000 C 0 0 0 0 0 0 0.8500 1.0100 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 0.8600 -1.0100 0.0000 N 0 0 0 0 0 0 2.6000 -1.0000 0.0000 O 0 0 0 0 0 0 0.8500 2.0000 0.0000 C 0 0 0 0 0 0 -0.8800 0.9900 0.0000 C 0 0 0 0 0 0 -1.7300 0.4900 0.0000 C 0 0 0 0 0 0 -1.7400 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0100 0.0000 C 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 0.9900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 12 2 0 2 3 1 0 2 9 2 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 1 0 5 7 2 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 1 0 M END > (9834) ST095688 > (9834) C12H13NO > (9834) 187.241363525391 > (9834) > (9834) 123 > (9834) B > (9834) 11 > (9834) MyriaScreenII > (9834) http://myriascreen.com/ > (9834) c12c(c(cc([nH]1)=O)C)cc(cc2C)C > (9834) 4,6,8-trimethylhydroquinolin-2-one > (9834) 2 > (9834) 4 > (9834) 0 > (9834) -3.69571661949158 > (9834) 3.04158163070679 > (9834) 1 > (9834) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 2.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.2500 0.0000 C 0 0 0 0 0 0 0.8700 0.7500 0.0000 O 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -2.2500 0.0000 N 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.7500 0.0000 C 0 0 0 0 0 0 -0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -2.2500 0.0000 O 0 0 0 0 0 0 1.7300 -0.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 5 10 1 0 6 7 1 0 6 11 2 0 7 8 1 0 8 9 1 0 9 10 1 0 M END > (9835) ST095689 > (9835) C8H13NO3 > (9835) 171.196166992188 > (9835) > (9835) 123 > (9835) C > (9835) 11 > (9835) MyriaScreenII > (9835) http://myriascreen.com/ > (9835) CCOC(=O)C1CCCNC1=O > (9835) ethyl 2-oxopiperidine-3-carboxylate > (9835) 4 > (9835) 4 > (9835) 3 > (9835) -3.10511231422424 > (9835) 1.62308728694916 > (9835) 3 > (9835) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -1.2900 -0.2500 0.0000 C 0 0 0 0 0 0 -1.2900 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7600 0.0000 C 0 0 0 0 0 0 0.4400 -1.2500 0.0000 C 0 0 0 0 0 0 0.4400 -0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 O 0 0 0 0 0 0 1.2900 1.2500 0.0000 C 0 0 0 0 0 0 2.1600 1.7600 0.0000 C 0 0 0 0 0 0 3.0300 1.2600 0.0000 N 0 0 0 0 0 0 -2.1600 0.2400 0.0000 O 0 0 0 0 0 0 -3.0300 -0.2600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 M END > (9836) ST095693 > (9836) C9H13NO2 > (9836) 167.207763671875 > (9836) HCl > (9836) 123 > (9836) D > (9836) 11 > (9836) MyriaScreenII > (9836) http://myriascreen.com/ > (9836) c1(cc(ccc1)OCCN)OC > (9836) 2-(3-methoxyphenoxy)ethylamine > (9836) 3 > (9836) 4 > (9836) 4 > (9836) -3.01204061508179 > (9836) 1.29162037372589 > (9836) 2 > (9836) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.3200 -0.2100 0.0000 C 0 0 0 0 0 0 -0.9100 0.5400 0.0000 C 0 0 0 0 0 0 -1.8500 0.2500 0.0000 C 0 0 0 0 0 0 -1.8500 -0.6700 0.0000 C 0 0 0 0 0 0 -0.9100 -1.0300 0.0000 C 0 0 0 0 0 0 -0.7800 -1.3700 0.0000 O 0 0 0 0 0 0 -2.6800 -1.1700 0.0000 C 0 0 0 0 0 0 -3.5600 -0.7400 0.0000 C 0 0 0 0 0 0 -3.5600 0.2500 0.0000 C 0 0 0 0 0 0 -2.6800 0.7900 0.0000 C 0 0 0 0 0 0 -0.8000 0.8800 0.0000 O 0 0 0 0 0 0 0.3700 -1.0500 0.0000 N 0 0 0 0 0 0 0.0300 -1.9800 0.0000 C 0 0 0 0 0 0 -0.9500 -2.1200 0.0000 C 0 0 0 0 0 0 -1.3300 -3.0600 0.0000 C 0 0 0 0 0 0 -2.3100 -3.1900 0.0000 I 0 0 0 0 0 0 -0.6900 -3.8300 0.0000 C 0 0 0 0 0 0 0.3000 -3.6900 0.0000 C 0 0 0 0 0 0 0.6500 -2.7600 0.0000 C 0 0 0 0 0 0 0.2700 0.5700 0.0000 C 0 0 0 0 0 0 1.2800 0.4700 0.0000 C 0 0 0 0 0 0 1.8900 1.2700 0.0000 C 0 0 0 0 0 0 1.4700 2.1900 0.0000 C 0 0 0 0 0 0 0.4600 2.3100 0.0000 C 0 0 0 0 0 0 -0.1600 1.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 1 20 1 0 2 3 1 0 2 11 2 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 12 13 1 0 13 14 2 0 13 19 1 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 20 21 1 0 20 25 2 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 M END > (9837) ST095696 > (9837) C21H14INO2 > (9837) 439.252166748047 > (9837) > (9837) 123 > (9837) E > (9837) 11 > (9837) MyriaScreenII > (9837) http://myriascreen.com/ > (9837) C1(C(c2ccccc2C1=O)=O)(Nc1cc(I)ccc1)c1ccccc1 > (9837) 2-[(3-iodophenyl)amino]-2-phenyl-2-hydrocyclopenta[1,2-a]benzene-1,3-dione > (9837) 3 > (9837) 4 > (9837) 1 > (9837) -5.11215162277222 > (9837) 4.80929279327393 > (9837) 2 > (9837) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -0.7400 -0.9200 0.0000 C 0 0 0 0 0 0 -0.1500 -1.7300 0.0000 C 0 0 0 0 0 0 -0.7400 -2.5500 0.0000 N 0 0 0 0 0 0 -1.6900 -2.2400 0.0000 C 0 0 0 0 0 0 -1.6900 -1.2300 0.0000 C 0 0 0 0 0 0 -2.5600 -0.7300 0.0000 C 0 0 0 0 0 0 -3.4300 -1.2300 0.0000 C 0 0 0 0 0 0 -3.4300 -2.2400 0.0000 C 0 0 0 0 0 0 -2.5600 -2.7300 0.0000 C 0 0 0 0 0 0 -0.4300 -3.5000 0.0000 C 0 0 0 0 0 0 -1.1000 -4.2400 0.0000 C 0 0 0 0 0 0 0.8500 -1.7300 0.0000 O 0 0 0 0 0 0 -0.4300 0.0300 0.0000 C 0 0 0 0 0 0 0.5400 0.2400 0.0000 C 0 0 0 0 0 0 0.8500 1.1900 0.0000 C 0 0 0 0 0 0 1.8300 1.4000 0.0000 C 0 0 0 0 0 0 2.1400 2.3400 0.0000 C 0 0 0 0 0 0 1.4700 3.0800 0.0000 C 0 0 0 0 0 0 0.4900 2.8700 0.0000 C 0 0 0 0 0 0 0.1900 1.9300 0.0000 C 0 0 0 0 0 0 1.7700 4.0400 0.0000 C 0 0 0 0 0 0 2.7600 4.2400 0.0000 C 0 0 0 0 0 0 3.4300 3.4900 0.0000 C 0 0 0 0 0 0 3.1100 2.5500 0.0000 C 0 0 0 0 0 0 1.2100 -0.5000 0.0000 O 0 0 0 0 0 0 -1.4500 -0.2000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 1 26 1 0 2 3 1 0 2 12 2 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 13 14 1 0 14 15 1 0 14 25 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 17 24 1 0 18 19 1 0 18 21 1 0 19 20 2 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > (9838) ST095705 > (9838) C22H23NO3 > (9838) 349.429565429688 > (9838) > (9838) 123 > (9838) F > (9838) 11 > (9838) MyriaScreenII > (9838) http://myriascreen.com/ > (9838) C1(C(c2c(cccc2)N1CC)(CC(c1cc2CCCCc2cc1)=O)O)=O > (9838) 1-ethyl-3-hydroxy-3-(2-oxo-2-(2-5,6,7,8-tetrahydronaphthyl)ethyl)indolin-2-one > (9838) 4 > (9838) 4 > (9838) 5 > (9838) -4.91568326950073 > (9838) 4.30015993118286 > (9838) 3 > (9838) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -1.7300 0.4900 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0100 0.0000 C 0 0 0 0 0 0 -0.0100 -0.5100 0.0000 C 0 0 0 0 0 0 -0.0100 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.9900 0.0000 C 0 0 0 0 0 0 0.8500 1.0100 0.0000 C 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 0.8600 -1.0100 0.0000 O 0 0 0 0 0 0 2.6000 -1.0000 0.0000 O 0 0 0 0 0 0 -2.6000 0.9900 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 12 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 M END > (9839) ST095706 > (9839) C9H7NO2 > (9839) 161.160125732422 > (9839) > (9839) 123 > (9839) G > (9839) 11 > (9839) MyriaScreenII > (9839) http://myriascreen.com/ > (9839) c1(ccc2oc(ccc2c1)=O)N > (9839) 6-aminochromen-2-one > (9839) 3 > (9839) 4 > (9839) 0 > (9839) -2.87259817123413 > (9839) 0.920209467411041 > (9839) 2 > (9839) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.5000 0.6200 0.0000 C 0 0 0 0 0 0 -0.5000 -0.3500 0.0000 C 0 0 0 0 0 0 -1.3400 -0.8300 0.0000 N 0 0 0 0 0 0 -2.1800 -0.3500 0.0000 C 0 0 0 0 0 0 -2.1800 0.6200 0.0000 C 0 0 0 0 0 0 -3.0300 1.1100 0.0000 C 0 0 0 0 0 0 -3.8700 0.6200 0.0000 C 0 0 0 0 0 0 -3.8700 -0.3500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.8300 0.0000 C 0 0 0 0 0 0 -1.3400 -1.8100 0.0000 C 0 0 0 0 0 0 -0.5000 -2.3000 0.0000 C 0 0 0 0 0 0 0.3400 -0.8300 0.0000 O 0 0 0 0 0 0 0.4700 0.6200 0.0000 C 0 0 0 0 0 0 0.9500 1.4600 0.0000 C 0 0 0 0 0 0 1.9300 1.4600 0.0000 C 0 0 0 0 0 0 2.4100 0.6200 0.0000 N 0 0 0 0 0 0 3.3800 0.6200 0.0000 C 0 0 0 0 0 0 3.8700 1.4600 0.0000 C 0 0 0 0 0 0 3.3800 2.3000 0.0000 C 0 0 0 0 0 0 2.4100 2.3000 0.0000 C 0 0 0 0 0 0 0.4700 2.3000 0.0000 O 0 0 0 0 0 0 -0.5000 1.5900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 13 1 0 1 22 1 0 2 3 1 0 2 12 2 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 13 14 1 0 14 15 1 0 14 21 2 0 15 16 1 0 15 20 2 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 M END > (9840) ST095707 > (9840) C17H16N2O3 > (9840) 296.325714111328 > (9840) > (9840) 123 > (9840) H > (9840) 11 > (9840) MyriaScreenII > (9840) http://myriascreen.com/ > (9840) C1(C(c2c(cccc2)N1CC)(CC(c1ncccc1)=O)O)=O > (9840) 1-ethyl-3-hydroxy-3-(2-oxo-2-(2-pyridyl)ethyl)indolin-2-one > (9840) 5 > (9840) 4 > (9840) 5 > (9840) -3.62297463417053 > (9840) 1.01712667942047 > (9840) 3 > (9840) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 0.0700 0.2100 0.0000 P 0 0 0 0 0 0 0.0700 1.1200 0.0000 N 0 0 0 0 0 0 0.3000 2.0000 0.0000 C 0 0 0 0 0 0 -0.3400 2.6500 0.0000 C 0 0 0 0 0 0 1.1900 2.2400 0.0000 C 0 0 0 0 0 0 0.9800 0.2100 0.0000 N 0 0 0 0 0 0 1.8600 -0.0300 0.0000 C 0 0 0 0 0 0 2.5100 0.6200 0.0000 C 0 0 0 0 0 0 0.0700 -0.7000 0.0000 N 0 0 0 0 0 0 -0.9300 -1.2800 0.0000 C 0 0 0 0 0 0 -1.7200 -0.8200 0.0000 N 0 0 0 0 0 0 -2.5100 -1.2800 0.0000 C 0 0 0 0 0 0 -2.5100 -2.1900 0.0000 C 0 0 0 0 0 0 -1.7200 -2.6500 0.0000 C 0 0 0 0 0 0 -0.9300 -2.1900 0.0000 N 0 0 0 0 0 0 -0.8400 0.2100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 1 0 1 16 2 0 2 3 1 0 2 4 1 0 3 4 1 0 3 5 1 0 6 7 1 0 6 8 1 0 7 8 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (9841) S783005 > (9841) C9H14N5OP > (9841) 239.217025756836 > (9841) > (9841) 124 > (9841) A > (9841) 2 > (9841) MyriaScreenII > (9841) http://myriascreen.com/ > (9841) P(N1C(C)C1)(N1CC1)(Nc1ncccn1)=O > (9841) aziridinyl(2-methylaziridinyl)phosphino(pyrimidin-2-ylamino)-1-one > (9841) 6 > (9841) 4 > (9841) 0 > (9841) -2.59103655815125 > (9841) -1.40573978424072 > (9841) 1 > (9841) 1 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 -0.8600 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8600 0.5000 0.0000 N 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 0.5000 0.0000 N 0 0 0 0 0 0 0.8700 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 -1.0000 0.0000 O 0 0 0 0 0 0 -0.0100 2.0000 0.0000 O 0 0 0 0 0 0 -1.7300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.0100 -2.0000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 1 0 M END > (9842) S783439 > (9842) C5H7N3O2 > (9842) 141.129592895508 > (9842) > (9842) 124 > (9842) B > (9842) 2 > (9842) MyriaScreenII > (9842) http://myriascreen.com/ > (9842) c1(c(nc(nc1O)O)C)N > (9842) 5-amino-6-methylpyrimidine-2,4-diol > (9842) 5 > (9842) 4 > (9842) 2 > (9842) -1.70891904830933 > (9842) -1.65490436553955 > (9842) 2 > (9842) 4 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 0 0 0 0 0 0999 V2000 0.8800 0.5000 0.0000 C 0 0 0 0 0 0 0.8800 -0.5100 0.0000 C 0 0 0 0 0 0 0.0000 -1.0100 0.0000 C 0 0 0 0 0 0 -0.8600 -0.5200 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0100 0.0000 C 0 0 0 0 0 0 -1.7300 -2.0000 0.0000 C 0 0 0 0 0 0 -0.8600 -2.5000 0.0000 C 0 0 0 0 0 0 0.0000 -2.0100 0.0000 C 0 0 0 0 0 0 -2.6000 -2.4900 0.0000 O 0 0 0 0 0 0 0.0100 1.0000 0.0000 C 0 0 0 0 0 0 -0.8500 0.5100 0.0000 O 0 0 0 0 0 0 -1.7200 1.0000 0.0000 C 0 0 0 0 0 0 -2.5900 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 2.0100 0.0000 O 0 0 0 0 0 0 1.7400 1.0000 0.0000 N 0 0 0 0 0 0 1.7400 2.0100 0.0000 C 0 0 0 0 0 0 2.6000 2.5000 0.0000 C 0 0 0 0 0 0 0.8700 2.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 15 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 9 1 0 7 8 2 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 1 0 15 16 1 0 16 17 1 0 16 18 2 0 M END > (9843) S783609 > (9843) C13H17NO4 > (9843) 251.282318115234 > (9843) > (9843) 124 > (9843) C > (9843) 2 > (9843) MyriaScreenII > (9843) http://myriascreen.com/ > (9843) C(C(C(OCC)=O)NC(C)=O)c1ccc(cc1)O > (9843) ethyl (2S)-2-(acetylamino)-3-(4-hydroxyphenyl)propanoate > (9843) 5 > (9843) 4 > (9843) 5 > (9843) -3.23345994949341 > (9843) 1.10426592826843 > (9843) 4 > (9843) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.1000 -1.7800 0.0000 N 0 0 0 0 0 0 -0.8600 -1.2800 0.0000 C 0 0 0 0 0 0 -0.8600 -0.1700 0.0000 C 0 0 0 0 0 0 0.1000 0.3600 0.0000 C 0 0 0 0 0 0 0.1000 0.8600 0.0000 C 0 0 0 0 0 0 0.1000 1.7800 0.0000 O 0 0 0 0 0 0 1.2100 0.8600 0.0000 O 0 0 0 0 0 0 1.0500 -0.1700 0.0000 N 0 0 0 0 0 0 1.0500 -1.2800 0.0000 C 0 0 0 0 0 0 1.7800 -1.7100 0.0000 N 0 0 0 0 0 0 -1.7800 -1.7800 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 9 1 0 2 3 1 0 2 11 1 0 3 4 2 0 4 5 1 0 4 8 1 0 5 6 2 0 5 7 1 0 8 9 2 0 9 10 1 0 M END > (9844) S783668 > (9844) C5H5N3O3 > (9844) 155.11311340332 > (9844) > (9844) 124 > (9844) D > (9844) 2 > (9844) MyriaScreenII > (9844) http://myriascreen.com/ > (9844) n1c(cc(C(=O)O)nc1N)O > (9844) 2-amino-6-hydroxypyrimidine-4-carboxylic acid > (9844) 6 > (9844) 4 > (9844) 3 > (9844) -1.74574816226959 > (9844) -1.49168074131012 > (9844) 3 > (9844) 4 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 0.0900 0.2300 0.0000 C 0 0 0 0 0 0 0.1200 1.2300 0.0000 C 0 0 0 0 0 0 1.0800 1.5100 0.0000 N 0 0 0 0 0 0 1.6400 0.6900 0.0000 C 0 0 0 0 0 0 1.0300 -0.1000 0.0000 C 0 0 0 0 0 0 -0.7300 1.7600 0.0000 N 0 0 0 0 0 0 -1.6100 1.2800 0.0000 C 0 0 0 0 0 0 -1.6400 0.2800 0.0000 N 0 0 0 0 0 0 -0.7900 -0.2400 0.0000 C 0 0 0 0 0 0 -0.8200 -1.2400 0.0000 S 0 0 0 0 0 0 0.0300 -1.7600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 6 1 0 3 4 2 0 4 5 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 M END > (9845) S783900 > (9845) C7H7N3S > (9845) 165.218795776367 > (9845) > (9845) 124 > (9845) E > (9845) 2 > (9845) MyriaScreenII > (9845) http://myriascreen.com/ > (9845) c12c(N=CC2)ncnc1SC > (9845) 4-methylthio-5H-pyrrolo[2,3-d]pyrimidine > (9845) 3 > (9845) 4 > (9845) 1 > (9845) -2.85102820396423 > (9845) 0.444641470909119 > (9845) 0 > (9845) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 14 0 0 0 0 0 0 0 0999 V2000 -0.4500 1.0000 0.0000 C 0 0 0 0 0 0 -1.3100 0.5100 0.0000 N 0 0 0 0 0 0 -1.3100 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 -2.0000 0.0000 C 0 0 0 0 0 0 -1.2900 -2.5000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5000 0.0000 N 0 0 0 0 0 0 -2.1600 -1.0000 0.0000 O 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 1.3000 1.0100 0.0000 C 0 0 0 0 0 0 2.1600 0.5100 0.0000 C 0 0 0 0 0 0 1.2900 2.0100 0.0000 C 0 0 0 0 0 0 -0.4500 2.0000 0.0000 C 0 0 0 0 0 0 -1.3200 2.5000 0.0000 O 0 0 0 0 0 0 0.4200 2.5000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 13 1 0 2 3 1 0 3 4 1 0 3 8 2 0 4 5 1 0 4 7 1 0 5 6 1 0 9 10 1 0 10 11 1 0 10 12 1 0 13 14 1 0 13 15 2 0 M END > (9846) S784338 > (9846) C10H20N2O3 > (9846) 216.280487060547 > (9846) > (9846) 124 > (9846) F > (9846) 2 > (9846) MyriaScreenII > (9846) http://myriascreen.com/ > (9846) C(C(NC(C(CC)N)=O)C(O)=O)C(C)C > (9846) (2S)-2-((2S)-2-aminobutanoylamino)-4-methylpentanoic acid > (9846) 5 > (9846) 4 > (9846) 6 > (9846) -2.90522003173828 > (9846) 1.0263751745224 > (9846) 3 > (9846) 4 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.5800 0.7300 0.0000 C 0 0 0 0 0 0 -0.2700 -0.2300 0.0000 C 0 0 0 0 0 0 0.7300 -0.2300 0.0000 N 0 0 0 0 0 0 1.0400 0.7300 0.0000 N 0 0 0 0 0 0 0.2300 1.3100 0.0000 C 0 0 0 0 0 0 1.3200 -1.0400 0.0000 C 0 0 0 0 0 0 2.3100 -0.9400 0.0000 C 0 0 0 0 0 0 2.4200 -1.9300 0.0000 O 0 0 0 0 0 0 -0.8600 -1.0400 0.0000 N 0 0 0 0 0 0 -1.5300 1.0400 0.0000 C 0 0 0 0 0 0 -2.4200 0.5900 0.0000 N 0 0 0 0 0 0 -1.9800 1.9300 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 1 0 10 11 1 0 10 12 2 0 M END > (9847) S785067 > (9847) C6H10N4O2 > (9847) 170.171157836914 > (9847) > (9847) 124 > (9847) G > (9847) 2 > (9847) MyriaScreenII > (9847) http://myriascreen.com/ > (9847) c1(c(n(CCO)nc1)N)C(N)=O > (9847) 5-amino-1-(2-hydroxyethyl)pyrazole-4-carboxamide > (9847) 6 > (9847) 4 > (9847) 4 > (9847) -1.8258011341095 > (9847) -1.69396221637726 > (9847) 2 > (9847) 5 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 1.0200 0.4600 0.0000 C 0 0 0 0 0 0 0.9900 -0.5400 0.0000 C 0 0 0 0 0 0 0.1100 -1.0100 0.0000 C 0 0 0 0 0 0 -0.7400 -0.4900 0.0000 N 0 0 0 0 0 0 -0.7200 0.5200 0.0000 C 0 0 0 0 0 0 0.1700 0.9900 0.0000 N 0 0 0 0 0 0 -1.5700 1.0400 0.0000 N 0 0 0 0 0 0 -1.8000 2.0100 0.0000 C 0 0 0 0 0 0 -2.5400 0.8100 0.0000 C 0 0 0 0 0 0 0.0800 -2.0100 0.0000 O 0 0 0 0 0 0 1.9300 -0.8700 0.0000 N 0 0 0 0 0 0 2.5400 -0.0800 0.0000 C 0 0 0 0 0 0 1.9800 0.7400 0.0000 N 0 0 0 0 0 0 2.3200 1.6900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 13 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 10 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 11 12 2 0 12 13 1 0 13 14 1 0 M END > (9848) S785121 > (9848) C8H11N5O > (9848) 193.208435058594 > (9848) > (9848) 124 > (9848) H > (9848) 2 > (9848) MyriaScreenII > (9848) http://myriascreen.com/ > (9848) c12c(c(nc(n1)N(C)C)O)ncn2C > (9848) 2-(dimethylamino)-9-methylpurin-6-ol > (9848) 6 > (9848) 4 > (9848) 1 > (9848) -2.80010986328125 > (9848) -1.21293850243092E-02 > (9848) 1 > (9848) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -1.7200 0.8100 0.0000 C 0 0 0 0 0 0 -1.7200 1.6800 0.0000 O 0 0 0 0 0 0 -0.6300 0.8100 0.0000 C 0 0 0 0 0 0 -0.6300 1.6800 0.0000 O 0 0 0 0 0 0 0.3100 0.8100 0.0000 C 0 0 0 0 0 0 0.8500 0.2700 0.0000 C 0 0 0 0 0 0 2.7700 0.2700 0.0000 N 0 0 0 0 0 0 2.7700 -0.6000 0.0000 C 0 0 0 0 0 0 1.7900 -1.1800 0.0000 N 0 0 0 0 0 0 0.8500 -0.6300 0.0000 C 0 0 0 0 0 0 -2.7700 0.8100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 11 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 2 0 8 9 1 0 9 10 1 0 M END > (9849) S785539 > (9849) C6H6N2O3 > (9849) 154.12532043457 > (9849) > (9849) 124 > (9849) A > (9849) 3 > (9849) MyriaScreenII > (9849) http://myriascreen.com/ > (9849) C(C(=O)Cc1nc[nH]c1)(=O)O > (9849) 3-imidazol-4-yl-2-oxopropanoic acid > (9849) 5 > (9849) 4 > (9849) 4 > (9849) -1.96657299995422 > (9849) -1.13213157653809 > (9849) 3 > (9849) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 0.3700 0.5000 0.0000 C 0 0 0 0 0 0 -0.5000 1.0000 0.0000 N 0 0 0 0 0 0 -1.3600 0.5000 0.0000 C 0 0 0 0 0 0 -1.3600 -0.5000 0.0000 C 0 0 0 0 0 0 -0.5000 -1.0000 0.0000 C 0 0 0 0 0 0 0.3700 -0.5000 0.0000 N 0 0 0 0 0 0 -2.2300 -1.0000 0.0000 C 0 0 0 0 0 0 -2.2300 -2.0000 0.0000 O 0 0 0 0 0 0 -2.2300 1.0000 0.0000 N 0 0 0 0 0 0 1.2400 1.0000 0.0000 S 0 0 0 0 0 0 1.2300 2.0000 0.0000 C 0 0 0 0 0 0 2.2300 2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 10 11 1 0 11 12 1 0 M END > (9850) S785695 > (9850) C7H11N3OS > (9850) 185.249954223633 > (9850) > (9850) 124 > (9850) B > (9850) 3 > (9850) MyriaScreenII > (9850) http://myriascreen.com/ > (9850) c1(nc(c(cn1)CO)N)SCC > (9850) (4-amino-2-ethylthiopyrimidin-5-yl)methan-1-ol > (9850) 4 > (9850) 4 > (9850) 4 > (9850) -2.59766435623169 > (9850) -8.64592865109444E-02 > (9850) 1 > (9850) 3 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 2.3900 -1.0200 0.0000 C 0 0 0 0 0 0 1.8500 -0.1700 0.0000 C 0 0 0 0 0 0 0.8500 -0.1200 0.0000 C 0 0 0 0 0 0 0.4000 0.7700 0.0000 C 0 0 0 0 0 0 -0.6000 0.8300 0.0000 N 0 0 0 0 0 0 -1.0600 1.7100 0.0000 C 0 0 0 0 0 0 -2.0700 1.7600 0.0000 C 0 0 0 0 0 0 -2.6000 0.9100 0.0000 C 0 0 0 0 0 0 -3.6000 0.9600 0.0000 C 0 0 0 0 0 0 -4.0600 1.8400 0.0000 C 0 0 0 0 0 0 -3.5300 2.6900 0.0000 C 0 0 0 0 0 0 -2.5300 2.6400 0.0000 C 0 0 0 0 0 0 -0.5200 2.5600 0.0000 O 0 0 0 0 0 0 0.9500 1.6200 0.0000 C 0 0 0 0 0 0 0.4900 2.5000 0.0000 O 0 0 0 0 0 0 1.9500 1.5600 0.0000 O 0 0 0 0 0 0 2.4900 0.6000 0.0000 C 0 0 0 0 0 0 3.4100 0.2400 0.0000 N 0 0 0 0 0 0 3.3600 -0.7600 0.0000 C 0 0 0 0 0 0 4.0600 -1.4700 0.0000 C 0 0 0 0 0 0 3.8100 -2.4200 0.0000 C 0 0 0 0 0 0 2.8400 -2.6900 0.0000 C 0 0 0 0 0 0 2.1300 -1.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 19 2 0 1 23 1 0 2 3 1 0 2 17 2 0 3 4 1 0 4 5 1 0 4 14 1 0 5 6 1 0 6 7 1 0 6 13 2 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 14 15 1 0 14 16 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (9851) S786578 > (9851) C18H16N2O3 > (9851) 308.336730957031 > (9851) > (9851) 124 > (9851) C > (9851) 3 > (9851) MyriaScreenII > (9851) http://myriascreen.com/ > (9851) c12c(CC(NC(c3ccccc3)=O)C(O)=O)c[nH]c1cccc2 > (9851) 3-indol-3-yl-2-(phenylcarbonylamino)propanoic acid > (9851) 5 > (9851) 4 > (9851) 5 > (9851) -4.25054359436035 > (9851) 3.67358946800232 > (9851) 3 > (9851) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 21 0 0 0 0 0 0 0 0999 V2000 1.7800 0.6500 0.0000 O 0 0 0 0 0 0 1.7800 -0.1200 0.0000 C 0 0 0 0 0 0 0.6900 -0.1200 0.0000 C 0 0 0 0 0 0 -0.2500 -0.5700 0.0000 C 0 0 0 0 0 0 -1.3000 -0.1200 0.0000 C 0 0 0 0 0 0 -1.7500 -0.8500 0.0000 C 0 0 0 0 0 0 -2.8700 -0.8500 0.0000 C 0 0 0 0 0 0 -3.3100 -0.1200 0.0000 C 0 0 0 0 0 0 -2.8700 0.6500 0.0000 C 0 0 0 0 0 0 -1.7500 0.6500 0.0000 C 0 0 0 0 0 0 -4.2100 -0.6600 0.0000 O 0 0 0 0 0 0 -5.1900 -0.0800 0.0000 C 0 0 0 0 0 0 -6.2000 -0.1200 0.0000 C 0 0 0 0 0 0 -5.1900 0.8100 0.0000 C 0 0 0 0 0 0 -5.1900 -0.9800 0.0000 C 0 0 0 0 0 0 0.1200 0.9500 0.0000 N 0 0 0 0 0 0 2.6700 -0.5000 0.0000 O 0 0 0 0 0 0 4.0200 0.0800 0.0000 C 0 0 0 0 0 0 4.9200 0.0800 0.0000 C 0 0 0 0 0 0 4.0200 -0.8100 0.0000 C 0 0 0 0 0 0 4.0200 0.9800 0.0000 C 0 0 0 0 0 0 6.2000 -0.1200 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 17 1 0 3 4 1 0 3 16 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 M END > (9852) S788139 > (9852) C17H28ClNO3 > (9852) 329.866973876953 > (9852) > (9852) 124 > (9852) D > (9852) 3 > (9852) MyriaScreenII > (9852) http://myriascreen.com/ > (9852) O=C(C(Cc1ccc(cc1)OC(C)(C)C)N)OC(C)(C)C.Cl > (9852) tert-butyl (2S)-2-amino-3-[4-(tert-butoxy)phenyl]propanoate, chloride > (9852) 4 > (9852) 4 > (9852) 3 > (9852) -4.92741012573242 > (9852) 5.02740144729614 > (9852) 3 > (9852) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -1.3500 -0.7500 0.0000 C 0 0 0 0 0 0 -2.2100 -1.2500 0.0000 C 0 0 0 0 0 0 -3.0800 -0.7400 0.0000 C 0 0 0 0 0 0 -3.0800 0.2500 0.0000 C 0 0 0 0 0 0 -2.2100 0.7500 0.0000 C 0 0 0 0 0 0 -1.3500 0.2500 0.0000 O 0 0 0 0 0 0 -2.2100 1.7500 0.0000 C 0 0 0 0 0 0 -3.0700 2.2500 0.0000 O 0 0 0 0 0 0 -3.9400 0.7600 0.0000 O 0 0 0 0 0 0 -3.9500 -1.2400 0.0000 O 0 0 0 0 0 0 -2.2200 -2.2500 0.0000 O 0 0 0 0 0 0 -0.4800 -1.2500 0.0000 S 0 0 0 0 0 0 0.3900 -0.7500 0.0000 C 0 0 0 0 0 0 0.3900 0.2500 0.0000 C 0 0 0 0 0 0 1.2500 0.7500 0.0000 C 0 0 0 0 0 0 2.1200 0.2500 0.0000 C 0 0 0 0 0 0 2.1200 -0.7500 0.0000 C 0 0 0 0 0 0 1.2500 -1.2500 0.0000 C 0 0 0 0 0 0 2.9900 0.7500 0.0000 N 0 0 0 0 0 0 3.9500 0.4900 0.0000 O 0 0 0 0 0 0 3.2400 1.7100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 12 1 0 2 3 1 0 2 11 1 0 3 4 1 0 3 10 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 7 1 0 7 8 1 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 19 20 2 0 19 21 1 0 M CHG 2 19 1 21 -1 M END > (9853) S788783 > (9853) C12H15NO7S > (9853) 317.319641113281 > (9853) > (9853) 124 > (9853) E > (9853) 3 > (9853) MyriaScreenII > (9853) http://myriascreen.com/ > (9853) O1C(C(C(C(C1CO)O)O)O)Sc1ccc(cc1)[N+](=O)[O-] > (9853) (2S,4S,3R,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenylthio)-2H-3,4,5,6-tetrahydro pyran-3,4,5-triol > (9853) 8 > (9853) 4 > (9853) 1 > (9853) -2.81445550918579 > (9853) -0.578978657722473 > (9853) 7 > (9853) 4 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.3300 -0.5300 0.0000 C 0 0 0 0 0 0 -0.3000 0.4700 0.0000 C 0 0 0 0 0 0 0.6600 0.7500 0.0000 N 0 0 0 0 0 0 1.2200 -0.0700 0.0000 C 0 0 0 0 0 0 0.6100 -0.8600 0.0000 N 0 0 0 0 0 0 2.2200 -0.1000 0.0000 N 0 0 0 0 0 0 2.9000 -0.8300 0.0000 O 0 0 0 0 0 0 2.9500 0.5900 0.0000 O 0 0 0 0 0 0 -1.1500 1.0000 0.0000 N 0 0 0 0 0 0 -2.0300 0.5200 0.0000 C 0 0 0 0 0 0 -2.0700 -0.4800 0.0000 N 0 0 0 0 0 0 -1.2200 -1.0000 0.0000 C 0 0 0 0 0 0 -1.2400 -2.0000 0.0000 O 0 0 0 0 0 0 -2.9500 -0.9600 0.0000 C 0 0 0 0 0 0 -2.8900 1.0400 0.0000 O 0 0 0 0 0 0 -1.1200 2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 12 1 0 2 3 1 0 2 9 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 2 0 11 12 1 0 11 14 1 0 12 13 2 0 M CHG 2 6 1 8 -1 M END > (9854) S788945 > (9854) C7H7N5O4 > (9854) 225.163879394531 > (9854) > (9854) 124 > (9854) F > (9854) 3 > (9854) MyriaScreenII > (9854) http://myriascreen.com/ > (9854) c12c(nc([nH]1)[N+](=O)[O-])n(c(n(c2=O)C)=O)C > (9854) 1,3-dimethyl-8-nitro-1,3,7-trihydropurine-2,6-dione > (9854) 9 > (9854) 4 > (9854) 0 > (9854) -2.61322522163391 > (9854) -0.437823951244354 > (9854) 4 > (9854) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 1 0 0 0 0 0999 V2000 -0.3600 -1.3100 0.0000 C 0 0 0 0 0 0 0.5300 -0.8000 0.0000 C 0 0 0 0 0 0 0.5300 0.2200 0.0000 N 0 0 0 0 0 0 0.0300 1.1000 0.0000 C 0 0 2 0 0 0 -0.2900 1.6600 0.0000 H 0 0 0 0 0 0 0.5500 1.9700 0.0000 C 0 0 0 0 0 0 1.5700 1.9700 0.0000 C 0 0 0 0 0 0 2.1100 2.8200 0.0000 O 0 0 0 0 0 0 1.9400 1.2600 0.0000 O 0 0 0 0 0 0 -0.9800 1.1100 0.0000 C 0 0 0 0 0 0 -1.5000 0.2300 0.0000 O 0 0 0 0 0 0 -1.4700 1.9800 0.0000 O 0 0 0 0 0 0 1.4100 -1.3100 0.0000 O 0 0 0 0 0 0 -1.2300 -0.8100 0.0000 C 0 0 0 0 0 0 -2.1100 -1.3100 0.0000 C 0 0 0 0 0 0 -2.1100 -2.3100 0.0000 C 0 0 0 0 0 0 -1.2300 -2.8200 0.0000 C 0 0 0 0 0 0 -0.3600 -2.3200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 14 2 0 1 18 1 0 2 3 1 0 2 13 2 0 4 3 1 0 4 5 1 6 4 6 1 0 4 10 1 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 1 0 10 12 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (9855) S789208 > (9855) C11H11NO5 > (9855) 237.21208190918 > (9855) > (9855) 124 > (9855) G > (9855) 3 > (9855) MyriaScreenII > (9855) http://myriascreen.com/ > (9855) c1(C(N[C@H](CC(O)=O)C(O)=O)=O)ccccc1 > (9855) (2R)-2-(phenylcarbonylamino)butanedioic acid > (9855) 6 > (9855) 4 > (9855) 5 > (9855) -2.72061419487 > (9855) 0.449218362569809 > (9855) 5 > (9855) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.1000 -0.0500 0.0000 N 0 0 0 0 0 0 0.1000 -0.9600 0.0000 C 0 0 0 0 0 0 1.0000 -1.4600 0.0000 C 0 0 0 0 0 0 1.0000 -2.4700 0.0000 C 0 0 0 0 0 0 0.1000 -2.9700 0.0000 C 0 0 0 0 0 0 -0.8000 -2.4700 0.0000 C 0 0 0 0 0 0 -0.8000 -1.4600 0.0000 C 0 0 0 0 0 0 1.0000 0.4100 0.0000 C 0 0 0 0 0 0 1.0000 1.4500 0.0000 N 0 0 0 0 0 0 0.1000 1.9500 0.0000 C 0 0 0 0 0 0 -0.8000 1.4500 0.0000 C 0 0 0 0 0 0 -0.8000 0.4100 0.0000 C 0 0 0 0 0 0 -1.6800 1.9600 0.0000 C 0 0 0 0 0 0 0.1000 2.9700 0.0000 O 0 0 0 0 0 0 1.6800 0.0200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 12 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 8 15 1 0 9 10 2 0 10 11 1 0 10 14 1 0 11 12 2 0 11 13 1 0 M END > (9856) S789267 > (9856) C11H18N2O2 > (9856) 210.27619934082 > (9856) > (9856) 124 > (9856) H > (9856) 3 > (9856) MyriaScreenII > (9856) http://myriascreen.com/ > (9856) N1(C2CCCCC2)C(N=C(C(=C1)C)O)O > (9856) 1-cyclohexyl-5-methyl-1,2-dihydropyrimidine-2,4-diol > (9856) 4 > (9856) 4 > (9856) 3 > (9856) -3.30121922492981 > (9856) 1.83292675018311 > (9856) 2 > (9856) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 17 0 0 0 0 0 0 0 0999 V2000 -0.7500 0.9900 0.0000 C 0 0 0 0 0 0 -1.2600 0.3800 0.0000 O 0 0 0 0 0 0 -1.2200 1.3900 0.0000 C 0 0 0 0 0 0 -1.0900 2.2400 0.0000 C 0 0 0 0 0 0 -1.7200 2.7700 0.0000 C 0 0 0 0 0 0 -2.5300 2.4900 0.0000 C 0 0 0 0 0 0 -2.6700 1.6400 0.0000 C 0 0 0 0 0 0 -2.0300 1.1100 0.0000 C 0 0 0 0 0 0 0.6200 0.4900 0.0000 N 0 0 0 0 0 0 0.6200 -0.5000 0.0000 C 0 0 0 0 0 0 2.2200 -1.2400 0.0000 C 0 0 0 0 0 0 2.2200 -0.4400 0.0000 O 0 0 0 0 0 0 3.0800 -1.2400 0.0000 O 0 0 0 0 0 0 -0.2700 -1.1600 0.0000 C 0 0 0 0 0 0 -1.5100 -0.8100 0.0000 C 0 0 0 0 0 0 -2.7500 -0.8100 0.0000 C 0 0 0 0 0 0 -1.5200 -1.7900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 2 0 11 13 1 0 14 15 1 0 15 16 1 0 15 17 1 0 M END > (9857) S789399 > (9857) C13H17NO3 > (9857) 235.282913208008 > (9857) > (9857) 124 > (9857) A > (9857) 4 > (9857) MyriaScreenII > (9857) http://myriascreen.com/ > (9857) C(=O)(c1ccccc1)NC(C(=O)O)CC(C)C > (9857) 4-methyl-2-(phenylcarbonylamino)pentanoic acid > (9857) 4 > (9857) 4 > (9857) 5 > (9857) -3.67285323143005 > (9857) 2.85556745529175 > (9857) 3 > (9857) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 1.0700 -0.2500 0.0000 C 0 0 0 0 0 0 0.2200 0.2400 0.0000 C 0 0 0 0 0 0 -0.6300 -0.2500 0.0000 C 0 0 0 0 0 0 -0.6300 -1.2300 0.0000 C 0 0 0 0 0 0 0.2200 -1.7200 0.0000 O 0 0 0 0 0 0 1.0700 -1.2300 0.0000 C 0 0 0 0 0 0 1.9100 -1.7200 0.0000 C 0 0 0 0 0 0 2.7600 -1.2300 0.0000 C 0 0 0 0 0 0 2.7600 -0.2500 0.0000 C 0 0 0 0 0 0 1.9100 0.2400 0.0000 C 0 0 0 0 0 0 -1.4700 -1.7200 0.0000 C 0 0 0 0 0 0 -1.8200 0.4400 0.0000 C 0 0 0 0 0 0 -2.7600 0.1900 0.0000 N 0 0 0 0 0 0 -2.5100 -0.7500 0.0000 O 0 0 0 0 0 0 -2.0700 1.3800 0.0000 C 0 0 0 0 0 0 0.2200 1.2300 0.0000 N 0 0 0 0 0 0 -0.6300 1.7200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 1 0 2 3 1 0 2 16 2 0 3 4 2 0 3 12 1 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 12 13 2 0 12 15 1 0 13 14 1 0 16 17 1 0 M END > (9858) S792314 > (9858) C12H18N2O3 > (9858) 238.286605834961 > (9858) > (9858) 124 > (9858) B > (9858) 4 > (9858) MyriaScreenII > (9858) http://myriascreen.com/ > (9858) C1(/C2C(OC(=C1/C(=N/O)C)C)CCCC2)=N\O > (9858) 4-(hydroxyimino)-3-((hydroxyimino)ethyl)-2-methyl-5H-6,7,8,4a,8a-pentahydrochr omene > (9858) 5 > (9858) 4 > (9858) 3 > (9858) -3.60549330711365 > (9858) 2.55789089202881 > (9858) 3 > (9858) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 20 0 0 0 0 0 0 0 0999 V2000 -0.4300 1.5400 0.0000 O 0 0 0 0 0 0 -0.4300 0.7900 0.0000 C 0 0 0 0 0 0 0.2700 0.3700 0.0000 C 0 0 0 0 0 0 0.2700 -0.2800 0.0000 C 0 0 0 0 0 0 -1.1100 -0.2800 0.0000 C 0 0 0 0 0 0 -1.1100 0.4000 0.0000 C 0 0 0 0 0 0 -1.8600 -0.2100 0.0000 O 0 0 0 0 0 0 -3.0000 -0.8300 0.0000 C 0 0 0 0 0 0 -4.0400 -0.2100 0.0000 C 0 0 0 0 0 0 -1.6200 1.0300 0.0000 O 0 0 0 0 0 0 -2.7100 0.5300 0.0000 C 0 0 0 0 0 0 -3.8100 1.0300 0.0000 C 0 0 0 0 0 0 0.7700 -1.0000 0.0000 O 0 0 0 0 0 0 1.9600 -1.5400 0.0000 C 0 0 0 0 0 0 2.9500 -1.0000 0.0000 C 0 0 0 0 0 0 0.7900 0.6600 0.0000 C 0 0 0 0 0 0 1.0000 1.8200 0.0000 C 0 0 0 0 0 0 1.9600 2.5100 0.0000 C 0 0 0 0 0 0 2.0900 3.6900 0.0000 C 0 0 0 0 0 0 2.6300 2.0900 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 6 1 0 3 4 2 0 3 16 1 0 4 5 1 0 4 13 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 M END > (9859) S792918 > (9859) C16H26O4 > (9859) 282.380035400391 > (9859) > (9859) 124 > (9859) C > (9859) 4 > (9859) MyriaScreenII > (9859) http://myriascreen.com/ > (9859) O=C1C(=C(CC1(OCC)OCC)OCC)C\C=C(\C)C > (9859) 3,5,5-triethoxy-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one > (9859) 4 > (9859) 4 > (9859) 8 > (9859) -4.24091672897339 > (9859) 2.94490671157837 > (9859) 4 > (9859) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -1.0300 -1.1500 0.0000 O 0 0 0 0 0 0 -1.5500 -0.4200 0.0000 C 0 0 0 0 0 0 -2.4000 -0.4200 0.0000 C 0 0 0 0 0 0 -2.8200 0.3400 0.0000 C 0 0 0 0 0 0 -2.4000 1.0900 0.0000 C 0 0 0 0 0 0 -1.5500 1.0900 0.0000 C 0 0 0 0 0 0 -1.1300 0.3400 0.0000 C 0 0 0 0 0 0 -0.4700 -0.0200 0.0000 C 0 0 0 0 0 0 0.8000 0.7000 0.0000 C 0 0 0 0 0 0 2.0700 -0.0200 0.0000 C 0 0 0 0 0 0 2.9700 0.3400 0.0000 C 0 0 0 0 0 0 2.9700 1.0600 0.0000 O 0 0 0 0 0 0 3.8800 0.3400 0.0000 O 0 0 0 0 0 0 -3.8500 1.1500 0.0000 C 0 0 0 0 0 0 -3.8800 -0.5100 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 14 1 0 4 15 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > (9860) S798339 > (9860) C12H20O3 > (9860) 212.289001464844 > (9860) > (9860) 124 > (9860) D > (9860) 4 > (9860) MyriaScreenII > (9860) http://myriascreen.com/ > (9860) O=C1CC(CCC1CCCC(=O)O)(C)C > (9860) 4-(4,4-dimethyl-2-oxocyclohexyl)butanoic acid > (9860) 3 > (9860) 4 > (9860) 5 > (9860) -3.667564868927 > (9860) 2.74834656715393 > (9860) 3 > (9860) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 0.3000 -0.3900 0.0000 N 0 0 0 0 0 0 -0.5600 0.1100 0.0000 C 0 0 0 0 0 0 -1.4100 -0.3900 0.0000 C 0 0 0 0 0 0 -1.4100 -1.3700 0.0000 C 0 0 0 0 0 0 -0.5600 -1.8700 0.0000 N 0 0 0 0 0 0 0.3000 -1.3700 0.0000 C 0 0 0 0 0 0 1.1500 -1.8700 0.0000 O 0 0 0 0 0 0 -2.2700 -1.8700 0.0000 O 0 0 0 0 0 0 -0.5700 1.1000 0.0000 N 0 0 0 0 0 0 1.2900 0.1900 0.0000 C 0 0 0 0 0 0 1.2900 1.1700 0.0000 C 0 0 0 0 0 0 2.2700 1.1700 0.0000 C 0 0 0 0 0 0 0.5900 1.8700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 2 0 10 11 1 0 11 12 1 0 11 13 1 0 M END > (9861) S803421 > (9861) C8H13N3O2 > (9861) 183.210235595703 > (9861) > (9861) 124 > (9861) E > (9861) 4 > (9861) MyriaScreenII > (9861) http://myriascreen.com/ > (9861) n1(c(cc([nH]c1=O)=O)N)CC(C)C > (9861) 6-amino-1-(2-methylpropyl)-1,3-dihydropyrimidine-2,4-dione > (9861) 5 > (9861) 4 > (9861) 2 > (9861) -2.62717247009277 > (9861) -3.75563241541386E-02 > (9861) 2 > (9861) 3 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.8700 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 0.0000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 1.7300 -1.5000 0.0000 O 0 0 0 0 0 0 -1.7300 -1.5000 0.0000 O 0 0 0 0 0 0 -0.0100 1.5000 0.0000 N 0 0 0 0 0 0 1.7300 0.5000 0.0000 C 0 0 0 0 0 0 1.7300 1.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 1 0 2 3 2 0 2 9 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 2 0 10 11 1 0 M END > (9862) S804010 > (9862) C6H9N3O2 > (9862) 155.156478881836 > (9862) > (9862) 124 > (9862) F > (9862) 4 > (9862) MyriaScreenII > (9862) http://myriascreen.com/ > (9862) n1(c(cc([nH]c1=O)=O)N)CC > (9862) 6-amino-1-ethyl-1,3-dihydropyrimidine-2,4-dione > (9862) 5 > (9862) 4 > (9862) 1 > (9862) -2.1652557849884 > (9862) -1.03162157535553 > (9862) 2 > (9862) 3 $$$$ 12131116032D http://www.chemnavigator.com 35 39 0 0 0 0 0 0 0 0999 V2000 0.0000 0.4900 0.0000 S 0 0 0 0 0 0 -0.8500 0.9800 0.0000 C 0 0 0 0 0 0 -0.8500 1.9600 0.0000 C 0 0 0 0 0 0 0.8500 1.9600 0.0000 C 0 0 0 0 0 0 0.8500 0.9800 0.0000 C 0 0 0 0 0 0 1.7000 0.4900 0.0000 C 0 0 0 0 0 0 1.7000 -0.4900 0.0000 C 0 0 0 0 0 0 0.8400 -0.9800 0.0000 C 0 0 0 0 0 0 0.8400 -1.9600 0.0000 C 0 0 0 0 0 0 1.7000 -2.4500 0.0000 C 0 0 0 0 0 0 2.5500 -1.9600 0.0000 C 0 0 0 0 0 0 2.5500 -0.9800 0.0000 C 0 0 0 0 0 0 2.5500 0.9800 0.0000 C 0 0 0 0 0 0 3.4000 0.4900 0.0000 C 0 0 0 0 0 0 4.2500 0.9800 0.0000 C 0 0 0 0 0 0 4.2500 1.9600 0.0000 C 0 0 0 0 0 0 3.4000 2.4500 0.0000 C 0 0 0 0 0 0 2.5500 1.9600 0.0000 C 0 0 0 0 0 0 1.7000 1.4700 0.0000 O 0 0 0 0 0 0 -1.7000 1.4700 0.0000 C 0 0 0 0 0 0 -1.7000 2.4500 0.0000 C 0 0 0 0 0 0 -2.5500 2.9500 0.0000 C 0 0 0 0 0 0 -2.5500 3.9300 0.0000 C 0 0 0 0 0 0 -1.7000 4.4200 0.0000 C 0 0 0 0 0 0 -0.8500 3.9300 0.0000 C 0 0 0 0 0 0 -0.8500 2.9500 0.0000 C 0 0 0 0 0 0 -2.5500 0.9800 0.0000 C 0 0 0 0 0 0 -2.5500 0.0000 0.0000 C 0 0 0 0 0 0 -3.4000 -0.4900 0.0000 C 0 0 0 0 0 0 -4.2500 0.0000 0.0000 C 0 0 0 0 0 0 -4.2500 0.9800 0.0000 C 0 0 0 0 0 0 -3.4000 1.4700 0.0000 C 0 0 0 0 0 0 -1.7000 0.4900 0.0000 O 0 0 0 0 0 0 -0.4900 -0.3600 0.0000 O 0 0 0 0 0 0 0.4900 -0.3600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 34 2 0 1 35 2 0 2 3 1 0 2 20 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 13 1 0 6 19 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 20 21 1 0 20 27 1 0 20 33 1 0 21 22 2 0 21 26 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 27 28 2 0 27 32 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 M END > (9863) S809098 > (9863) C30H28O4S > (9863) 484.615905761719 > (9863) > (9863) 124 > (9863) G > (9863) 4 > (9863) MyriaScreenII > (9863) http://myriascreen.com/ > (9863) S1(C(CCC1C(c1ccccc1)(c1ccccc1)O)C(c1ccccc1)(c1ccccc1)O)(=O)=O > (9863) 2,5-bis(hydroxydiphenylmethyl)thiolane-1,1-dione > (9863) 4 > (9863) 3 > (9863) 4 > (9863) -6.55732393264771 > (9863) 7.79458284378052 > (9863) 4 > (9863) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 1 0 0 0 0 0999 V2000 -2.8300 -0.3800 0.0000 O 0 0 0 0 0 0 -2.2500 -0.0500 0.0000 C 0 0 0 0 0 0 -2.2500 0.8500 0.0000 O 0 0 0 0 0 0 -0.3800 0.8500 0.0000 C 0 0 2 0 0 0 0.0900 0.4800 0.0000 H 0 0 0 0 0 0 -0.3800 0.0900 0.0000 C 0 0 2 0 0 0 0.1900 0.2600 0.0000 H 0 0 0 0 0 0 -1.4300 -0.5200 0.0000 C 0 0 0 0 0 0 -1.4300 -1.2700 0.0000 O 0 0 0 0 0 0 0.4000 -0.3600 0.0000 O 0 0 0 0 0 0 1.1900 0.0900 0.0000 C 0 0 0 0 0 0 1.1900 0.8500 0.0000 C 0 0 0 0 0 0 1.9200 1.2700 0.0000 O 0 0 0 0 0 0 2.0500 -0.4100 0.0000 O 0 0 0 0 0 0 2.8300 0.0400 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 8 1 0 4 3 1 0 4 5 1 6 4 6 1 0 4 12 1 0 6 7 1 6 6 8 1 0 6 10 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 M END > (9864) S81745 > (9864) C7H10O6 > (9864) 190.152801513672 > (9864) > (9864) 124 > (9864) H > (9864) 4 > (9864) MyriaScreenII > (9864) http://myriascreen.com/ > (9864) O=C1O[C@@H]2[C@H](C1O)OC(C2O)OC > (9864) (1S,5S,7S,8S,4R)-4,8-dihydroxy-7-methoxy-2,6-dioxabicyclo[3.3.0]octan-3-one > (9864) 6 > (9864) 4 > (9864) 1 > (9864) -1.75651979446411 > (9864) -2.69943428039551 > (9864) 6 > (9864) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 1 0 0 0 0 0999 V2000 -1.3700 1.1600 0.0000 O 0 0 0 0 0 0 -0.6900 0.6000 0.0000 C 0 0 2 0 0 0 0.0600 -0.0700 0.0000 H 0 0 0 0 0 0 -0.6900 -0.1900 0.0000 C 0 0 0 0 0 0 0.1300 -0.5900 0.0000 O 0 0 0 0 0 0 0.9500 -0.1900 0.0000 C 0 0 1 0 0 0 1.8100 0.3100 0.0000 H 0 0 0 0 0 0 1.7700 -0.5900 0.0000 O 0 0 0 0 0 0 2.6200 -0.2200 0.0000 C 0 0 0 0 0 0 2.6200 0.6000 0.0000 O 0 0 0 0 0 0 0.9500 0.6000 0.0000 C 0 0 1 0 0 0 0.7700 0.2900 0.0000 H 0 0 0 0 0 0 2.9100 -0.7300 0.0000 C 0 0 0 0 0 0 3.0600 0.2200 0.0000 C 0 0 0 0 0 0 -1.8000 -0.5600 0.0000 C 0 0 1 0 0 0 -2.3900 -0.8200 0.0000 H 0 0 0 0 0 0 -2.4700 -1.2400 0.0000 O 0 0 0 0 0 0 -2.4200 0.6000 0.0000 C 0 0 0 0 0 0 -3.0600 1.2400 0.0000 O 0 0 0 0 0 0 2 1 1 0 1 18 1 0 2 3 1 6 2 4 1 0 2 11 1 0 4 5 1 0 15 4 1 0 6 5 1 0 6 7 1 1 6 8 1 0 6 11 1 0 8 9 1 0 9 10 1 0 9 13 1 0 9 14 1 0 11 10 1 0 11 12 1 1 15 16 1 6 15 17 1 0 15 18 1 0 18 19 1 0 M END > (9865) S81982 > (9865) C9H14O6 > (9865) 218.206558227539 > (9865) > (9865) 124 > (9865) A > (9865) 5 > (9865) MyriaScreenII > (9865) http://myriascreen.com/ > (9865) O1[C@@H]2C(O[C@H]3OC(O[C@@H]23)(C)C)[C@H](O)C1O > (9865) (1S,6S,8S,2R,5R)-10,10-dimethyl-3,7,9,11-tetraoxatricyclo[6.3.0.0<2,6>]undecan e-4,5-diol > (9865) 6 > (9865) 4 > (9865) 2 > (9865) -1.89890384674072 > (9865) -2.91660141944885 > (9865) 6 > (9865) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.8600 1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 0.5000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0.8700 1.0000 0.0000 C 0 0 0 0 0 0 0.8700 1.9900 0.0000 O 0 0 0 0 0 0 1.7400 0.5000 0.0000 O 0 0 0 0 0 0 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0.8600 -1.0000 0.0000 O 0 0 0 0 0 0 -0.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -2.6000 -1.0000 0.0000 O 0 0 0 0 0 0 -0.8600 2.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 14 1 0 2 3 1 0 3 4 2 0 3 13 1 0 4 5 1 0 4 12 1 0 5 6 2 0 5 11 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 M END > (9866) S83837 > (9866) C10H12O4 > (9866) 196.202880859375 > (9866) > (9866) 124 > (9866) B > (9866) 5 > (9866) MyriaScreenII > (9866) http://myriascreen.com/ > (9866) c1(c(c(c(c(c1)O)C)O)C(=O)OC)C > (9866) methyl 2,4-dihydroxy-3,6-dimethylbenzoate > (9866) 4 > (9866) 4 > (9866) 4 > (9866) -3.29221630096436 > (9866) 2.18801832199097 > (9866) 4 > (9866) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8200 0.4800 0.0000 C 0 0 0 0 0 0 -0.8200 -0.5700 0.0000 C 0 0 0 0 0 0 -1.7300 -1.0900 0.0000 C 0 0 0 0 0 0 -2.6300 -0.5700 0.0000 C 0 0 0 0 0 0 -2.6300 0.4700 0.0000 C 0 0 0 0 0 0 -1.7300 1.0000 0.0000 C 0 0 0 0 0 0 -2.1000 2.1600 0.0000 C 0 0 0 0 0 0 -1.1900 1.5300 0.0000 C 0 0 0 0 0 0 -2.0100 -2.1600 0.0000 C 0 0 0 0 0 0 -1.2200 -1.6000 0.0000 C 0 0 0 0 0 0 0.0900 -1.0900 0.0000 C 0 0 0 0 0 0 0.9900 -0.5700 0.0000 C 0 0 0 0 0 0 0.9900 0.4700 0.0000 C 0 0 0 0 0 0 0.0900 1.0000 0.0000 C 0 0 0 0 0 0 1.7300 0.9000 0.0000 C 0 0 0 0 0 0 2.6300 0.3800 0.0000 O 0 0 0 0 0 0 1.7300 1.8900 0.0000 C 0 0 0 0 0 0 1.7000 -0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 14 2 0 2 3 1 0 2 11 2 0 3 4 1 0 3 9 1 0 3 10 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 M END > (9867) S83845 > (9867) C17H26O > (9867) 246.392837524414 > (9867) > (9867) 124 > (9867) C > (9867) 5 > (9867) MyriaScreenII > (9867) http://myriascreen.com/ > (9867) c12cc(c(cc1C(CCC2(C)C)(C)C)C)C(O)C > (9867) 1-(3,5,5,8,8-pentamethyl-2-5,6,7,8-tetrahydronaphthyl)ethan-1-ol > (9867) 1 > (9867) 3 > (9867) 2 > (9867) -5.06912994384766 > (9867) 6.24195718765259 > (9867) 1 > (9867) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.3600 0.2700 0.0000 C 0 0 0 0 0 0 -0.5000 -0.2200 0.0000 C 0 0 0 0 0 0 -0.7600 -1.1800 0.0000 C 0 0 0 0 0 0 -1.9600 -1.4900 0.0000 C 0 0 0 0 0 0 -2.6600 -0.7900 0.0000 C 0 0 0 0 0 0 -3.6100 -1.0500 0.0000 C 0 0 0 0 0 0 -3.8700 -2.0000 0.0000 C 0 0 0 0 0 0 -3.1800 -2.7000 0.0000 C 0 0 0 0 0 0 -2.2200 -2.4500 0.0000 C 0 0 0 0 0 0 -1.4500 0.0300 0.0000 O 0 0 0 0 0 0 0.3600 1.2600 0.0000 C 0 0 0 0 0 0 1.2000 1.7500 0.0000 C 0 0 0 0 0 0 2.0600 1.2600 0.0000 C 0 0 0 0 0 0 2.0600 0.2700 0.0000 C 0 0 0 0 0 0 1.2000 -0.2300 0.0000 C 0 0 0 0 0 0 2.9200 1.7500 0.0000 N 0 0 0 0 0 0 3.8700 1.4900 0.0000 C 0 0 0 0 0 0 3.1700 2.7000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 2 0 1 15 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 16 18 1 0 M END > (9868) S839213 > (9868) C16H19NO > (9868) 241.332992553711 > (9868) > (9868) 124 > (9868) D > (9868) 5 > (9868) MyriaScreenII > (9868) http://myriascreen.com/ > (9868) c1(C(Cc2ccccc2)O)ccc(cc1)N(C)C > (9868) 1-[4-(dimethylamino)phenyl]-2-phenylethan-1-ol > (9868) 2 > (9868) 4 > (9868) 2 > (9868) -4.48712396621704 > (9868) 4.39591932296753 > (9868) 1 > (9868) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8100 0.4800 0.0000 C 0 0 0 0 0 0 -0.8100 -0.5600 0.0000 C 0 0 0 0 0 0 -1.7100 -1.0800 0.0000 C 0 0 0 0 0 0 -2.6200 -0.5600 0.0000 C 0 0 0 0 0 0 -2.6200 0.4700 0.0000 C 0 0 0 0 0 0 -1.7100 1.0000 0.0000 C 0 0 0 0 0 0 -2.0800 2.1500 0.0000 C 0 0 0 0 0 0 -1.1800 1.5400 0.0000 C 0 0 0 0 0 0 -2.0000 -2.1500 0.0000 C 0 0 0 0 0 0 -1.1800 -1.6100 0.0000 C 0 0 0 0 0 0 0.0900 -1.0800 0.0000 C 0 0 0 0 0 0 1.0000 -0.5600 0.0000 C 0 0 0 0 0 0 1.0000 0.4700 0.0000 C 0 0 0 0 0 0 0.0900 1.0000 0.0000 C 0 0 0 0 0 0 1.7200 0.8900 0.0000 C 0 0 0 0 0 0 2.6200 0.3700 0.0000 O 0 0 0 0 0 0 1.7100 -0.9700 0.0000 C 0 0 0 0 0 0 2.6000 -0.4500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 14 2 0 2 3 1 0 2 11 2 0 3 4 1 0 3 9 1 0 3 10 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 15 1 0 15 16 1 0 17 18 1 0 M END > (9869) S83985 > (9869) C17H26O > (9869) 246.392837524414 > (9869) > (9869) 124 > (9869) E > (9869) 5 > (9869) MyriaScreenII > (9869) http://myriascreen.com/ > (9869) c12cc(c(cc1C(CCC2(C)C)(C)C)CC)CO > (9869) (3-ethyl-5,5,8,8-tetramethyl-2-5,6,7,8-tetrahydronaphthyl)methan-1-ol > (9869) 1 > (9869) 3 > (9869) 3 > (9869) -5.05691432952881 > (9869) 6.18716621398926 > (9869) 1 > (9869) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 0.8500 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.4900 0.0000 C 0 0 0 0 0 0 0.0000 1.4800 0.0000 C 0 0 0 0 0 0 0.8500 1.9800 0.0000 C 0 0 0 0 0 0 1.7100 1.4800 0.0000 C 0 0 0 0 0 0 1.7100 0.4900 0.0000 C 0 0 0 0 0 0 2.5700 1.9800 0.0000 C 0 0 0 0 0 0 3.4000 1.4100 0.0000 C 0 0 0 0 0 0 2.1400 2.9000 0.0000 C 0 0 0 0 0 0 3.4200 2.3500 0.0000 C 0 0 0 0 0 0 0.8500 2.9700 0.0000 O 0 0 0 0 0 0 -0.8600 1.9800 0.0000 C 0 0 0 0 0 0 -1.7100 1.4800 0.0000 C 0 0 0 0 0 0 -1.7100 0.4900 0.0000 C 0 0 0 0 0 0 -0.8600 0.0000 0.0000 C 0 0 0 0 0 0 -2.5700 0.0000 0.0000 C 0 0 0 0 0 0 -3.4000 0.5600 0.0000 C 0 0 0 0 0 0 -2.1400 -0.9300 0.0000 C 0 0 0 0 0 0 -3.4200 -0.3700 0.0000 C 0 0 0 0 0 0 0.8500 -0.9900 0.0000 C 0 0 0 0 0 0 0.0000 -1.4800 0.0000 C 0 0 0 0 0 0 0.0000 -2.4700 0.0000 C 0 0 0 0 0 0 0.8500 -2.9700 0.0000 C 0 0 0 0 0 0 1.7100 -2.4700 0.0000 C 0 0 0 0 0 0 1.7100 -1.4800 0.0000 C 0 0 0 0 0 0 2.0700 -0.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 20 1 0 1 26 1 0 2 3 1 0 2 15 2 0 3 4 1 0 3 12 2 0 4 5 1 0 4 11 2 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 20 21 2 0 20 25 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END > (9870) S842192 > (9870) C24H28O2 > (9870) 348.485107421875 > (9870) > (9870) 124 > (9870) F > (9870) 5 > (9870) MyriaScreenII > (9870) http://myriascreen.com/ > (9870) c12C(c3ccccc3)(C=C(C(C)(C)C)C(c1ccc(c2)C(C)(C)C)=O)O > (9870) 2,6-bis(tert-butyl)-4-hydroxy-4-phenyl-4-hydronaphthalen-1-one > (9870) 2 > (9870) 3 > (9870) 1 > (9870) -5.87563991546631 > (9870) 7.26609468460083 > (9870) 2 > (9870) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.0100 2.2900 0.0000 O 0 0 0 0 0 0 -0.0100 1.2600 0.0000 C 0 0 0 0 0 0 -0.0100 0.7200 0.0000 C 0 0 0 0 0 0 -1.0000 0.1600 0.0000 C 0 0 0 0 0 0 -1.0000 -0.9800 0.0000 C 0 0 0 0 0 0 -0.0100 -1.5500 0.0000 C 0 0 0 0 0 0 0.9700 -0.9900 0.0000 C 0 0 0 0 0 0 0.9700 0.1600 0.0000 C 0 0 0 0 0 0 1.7000 0.5900 0.0000 O 0 0 0 0 0 0 -0.0100 -2.2900 0.0000 C 0 0 0 0 0 0 -1.7000 0.5600 0.0000 O 0 0 0 0 0 0 1.2000 1.2600 0.0000 O 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 12 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 11 1 0 5 6 2 0 6 7 1 0 6 10 1 0 7 8 2 0 8 9 1 0 M END > (9871) S84299 > (9871) C8H8O4 > (9871) 168.149124145508 > (9871) > (9871) 124 > (9871) G > (9871) 5 > (9871) MyriaScreenII > (9871) http://myriascreen.com/ > (9871) O=C(c1c(cc(cc1O)C)O)O > (9871) 2,6-dihydroxy-4-methylbenzoic acid > (9871) 4 > (9871) 4 > (9871) 3 > (9871) -2.81660008430481 > (9871) 1.82803463935852 > (9871) 4 > (9871) 3 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.0200 1.1600 0.0000 O 0 0 0 0 0 0 -0.0200 0.4800 0.0000 C 0 0 0 0 0 0 0.6500 0.0800 0.0000 C 0 0 0 0 0 0 0.6500 -0.5600 0.0000 C 0 0 0 0 0 0 -0.6600 -0.5600 0.0000 C 0 0 0 0 0 0 -0.6600 0.1100 0.0000 C 0 0 0 0 0 0 -1.8400 0.8400 0.0000 C 0 0 0 0 0 0 -2.8800 0.2400 0.0000 C 0 0 0 0 0 0 -3.8100 0.8400 0.0000 C 0 0 0 0 0 0 -1.5100 -0.3300 0.0000 C 0 0 0 0 0 0 -1.4300 -1.1600 0.0000 C 0 0 0 0 0 0 1.4900 0.6200 0.0000 C 0 0 0 0 0 0 1.5300 1.8400 0.0000 C 0 0 0 0 0 0 2.5100 2.7000 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 6 1 0 3 4 2 0 3 12 1 0 4 5 1 0 5 6 1 0 5 11 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 2 0 12 13 1 0 13 14 2 0 M END > (9872) S843563 > (9872) C13H18O > (9872) 190.28532409668 > (9872) > (9872) 124 > (9872) H > (9872) 5 > (9872) MyriaScreenII > (9872) http://myriascreen.com/ > (9872) O=C1C(=CC(C1(CC=C)C)C)CC=C > (9872) 4,5-dimethyl-2,5-diprop-2-enylcyclopent-2-en-1-one > (9872) 1 > (9872) 4 > (9872) 4 > (9872) -4.20817136764526 > (9872) 4.17063999176025 > (9872) 1 > (9872) 0 $$$$ 12131116032D http://www.chemnavigator.com 14 16 0 0 0 0 0 0 0 0999 V2000 0.9700 -0.3400 0.0000 C 0 0 0 0 0 0 0.1100 -0.8400 0.0000 C 0 0 0 0 0 0 -0.7700 -0.3300 0.0000 C 0 0 0 0 0 0 -1.5100 -1.0100 0.0000 N 0 0 0 0 0 0 -1.1000 -1.9200 0.0000 O 0 0 0 0 0 0 -0.1000 -1.8200 0.0000 N 0 0 0 0 0 0 -2.5000 -0.8100 0.0000 O 0 0 0 0 0 0 -0.7700 0.6600 0.0000 C 0 0 0 0 0 0 0.1100 1.1600 0.0000 C 0 0 0 0 0 0 0.9700 0.6600 0.0000 C 0 0 0 0 0 0 1.9200 0.9700 0.0000 N 0 0 0 0 0 0 2.5000 0.1700 0.0000 O 0 0 0 0 0 0 1.9200 -0.6400 0.0000 N 0 0 0 0 0 0 2.2300 1.9200 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 13 2 0 2 3 1 0 2 6 2 0 3 4 2 0 3 8 1 0 4 5 1 0 4 7 1 0 5 6 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 14 1 0 12 13 1 0 M CHG 4 4 1 7 -1 11 1 14 -1 M END > (9873) S843709 > (9873) C6H2N4O4 > (9873) 194.1064453125 > (9873) > (9873) 124 > (9873) A > (9873) 6 > (9873) MyriaScreenII > (9873) http://myriascreen.com/ > (9873) c12c3c([n+]([O-])on3)ccc1[n+]([O-])on2 > (9873) 1,2,5-oxadiazolo[3',4'-3,4]benzo[c]1,2,5-oxadiazole-3,6-diol > (9873) 8 > (9873) 4 > (9873) 0 > (9873) -2.61916399002075 > (9873) -0.184198752045631 > (9873) 4 > (9873) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 0.0000 2.0400 0.0000 C 0 0 0 0 0 0 -0.8100 1.4500 0.0000 C 0 0 0 0 0 0 -0.5000 0.5000 0.0000 C 0 0 0 0 0 0 0.5000 0.5000 0.0000 C 0 0 0 0 0 0 0.8100 1.4500 0.0000 C 0 0 0 0 0 0 0.5000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.5000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.8100 -1.4500 0.0000 C 0 0 0 0 0 0 0.0000 -2.0400 0.0000 C 0 0 0 0 0 0 0.8100 -1.4500 0.0000 C 0 0 0 0 0 0 0.0000 -3.0400 0.0000 C 0 0 0 0 0 0 -0.8700 -3.5400 0.0000 O 0 0 0 0 0 0 0.8700 -3.5400 0.0000 O 0 0 0 0 0 0 0.0000 3.0400 0.0000 C 0 0 0 0 0 0 0.8700 3.5400 0.0000 O 0 0 0 0 0 0 -0.8700 3.5400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 14 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 2 0 14 15 2 0 14 16 1 0 M END > (9874) S846287 > (9874) C12H16O4 > (9874) 224.256637573242 > (9874) > (9874) 124 > (9874) B > (9874) 6 > (9874) MyriaScreenII > (9874) http://myriascreen.com/ > (9874) C1(CC2C(C1)C1C2CC(C1)C(O)=O)C(=O)O > (9874) tricyclo[5.3.0.0<2,6>]decane-4,9-dicarboxylic acid > (9874) 4 > (9874) 4 > (9874) 4 > (9874) -3.45266532897949 > (9874) 2.70918345451355 > (9874) 4 > (9874) 2 $$$$ 12131116032D http://www.chemnavigator.com 30 31 0 0 0 0 0 0 0 0999 V2000 -2.3900 7.9500 0.0000 O 0 0 0 0 0 0 -2.1400 7.9600 0.0000 C 0 0 0 0 0 0 -1.6300 8.9200 0.0000 C 0 0 0 0 0 0 -2.1400 9.4000 0.0000 C 0 0 0 0 0 0 -3.2400 9.3700 0.0000 C 0 0 0 0 0 0 -2.1600 10.3100 0.0000 C 0 0 0 0 0 0 -0.9600 9.4300 0.0000 C 0 0 0 0 0 0 -0.5300 8.9500 0.0000 C 0 0 0 0 0 0 0.0600 8.0100 0.0000 C 0 0 0 0 0 0 -0.4800 7.0500 0.0000 C 0 0 0 0 0 0 -1.5800 7.0200 0.0000 C 0 0 0 0 0 0 -1.9900 6.6000 0.0000 C 0 0 0 0 0 0 -3.0900 6.5700 0.0000 C 0 0 0 0 0 0 -1.9700 5.6800 0.0000 C 0 0 0 0 0 0 -0.8500 6.6200 0.0000 C 0 0 0 0 0 0 0.6700 8.0300 0.0000 C 0 0 0 0 0 0 1.1800 8.9900 0.0000 C 0 0 0 0 0 0 2.2800 9.0200 0.0000 C 0 0 0 0 0 0 2.6400 9.7100 0.0000 C 0 0 0 0 0 0 3.6100 9.2000 0.0000 C 0 0 0 0 0 0 1.8300 10.1300 0.0000 C 0 0 0 0 0 0 3.5600 10.3100 0.0000 C 0 0 0 0 0 0 2.8300 8.0800 0.0000 C 0 0 0 0 0 0 3.7400 8.1000 0.0000 O 0 0 0 0 0 0 2.3200 7.1200 0.0000 C 0 0 0 0 0 0 2.7200 6.4800 0.0000 C 0 0 0 0 0 0 3.6500 7.0700 0.0000 C 0 0 0 0 0 0 1.9400 6.0000 0.0000 C 0 0 0 0 0 0 3.6900 5.9700 0.0000 C 0 0 0 0 0 0 1.2200 7.0900 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 11 1 0 3 4 1 0 3 8 2 0 4 5 1 0 4 6 1 0 4 7 1 0 8 9 1 0 9 10 1 0 9 16 2 3 10 11 2 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 1 0 16 30 1 0 17 18 2 0 18 19 1 0 18 23 1 0 19 20 1 0 19 21 1 0 19 22 1 0 23 24 2 0 23 25 1 0 25 26 1 0 25 30 2 0 26 27 1 0 26 28 1 0 26 29 1 0 M END > (9875) S846511 > (9875) C28H40O2 > (9875) 408.624389648438 > (9875) > (9875) 124 > (9875) C > (9875) 6 > (9875) MyriaScreenII > (9875) http://myriascreen.com/ > (9875) O=C1C(C(C)(C)C)=C/C(C=C1C(C)(C)C)=C1/C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1 > (9875) 2,6-bis(tert-butyl)-4-[3,5-bis(tert-butyl)-4-oxocyclohexa-2,5-dienylidene]cycl ohexa-2,5-dien-1-one > (9875) 2 > (9875) 3 > (9875) 0 > (9875) -7.15047693252563 > (9875) 10.0227890014648 > (9875) 2 > (9875) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.1800 0.0300 0.0000 C 0 0 0 0 0 0 -0.2400 0.8200 0.0000 C 0 0 0 0 0 0 0.7200 0.5400 0.0000 C 0 0 0 0 0 0 0.5900 -1.1000 0.0000 C 0 0 0 0 0 0 1.0500 -0.2600 0.0000 C 0 0 0 0 0 0 1.8500 0.2400 0.0000 C 0 0 0 0 0 0 1.4100 0.8400 0.0000 C 0 0 0 0 0 0 -0.9200 1.3600 0.0000 C 0 0 0 0 0 0 -1.0000 2.2200 0.0000 O 0 0 0 0 0 0 -1.7700 1.2700 0.0000 O 0 0 0 0 0 0 -0.9900 -1.3600 0.0000 C 0 0 0 0 0 0 -1.8500 -1.4300 0.0000 O 0 0 0 0 0 0 -0.9200 -2.2200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 1 0 6 7 2 0 8 9 1 0 8 10 2 0 11 12 1 0 11 13 2 0 M END > (9876) S852252 > (9876) C9H8O4 > (9876) 180.160125732422 > (9876) > (9876) 124 > (9876) D > (9876) 6 > (9876) MyriaScreenII > (9876) http://myriascreen.com/ > (9876) C1(=C(C2C=CC1C2)C(O)=O)C(O)=O > (9876) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid > (9876) 4 > (9876) 4 > (9876) 4 > (9876) -2.73901176452637 > (9876) 1.28821337223053 > (9876) 4 > (9876) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 0.0100 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 -0.9900 0.0000 C 0 0 0 0 0 0 0.8600 -1.4800 0.0000 C 0 0 0 0 0 0 1.7200 -0.9800 0.0000 C 0 0 0 0 0 0 1.7200 0.0000 0.0000 C 0 0 0 0 0 0 0.8600 0.4900 0.0000 C 0 0 0 0 0 0 2.5900 -1.4700 0.0000 Cl 0 0 0 0 0 0 -0.8500 -1.4800 0.0000 C 0 0 0 0 0 0 -1.7200 -0.9900 0.0000 C 0 0 0 0 0 0 -1.7100 0.0000 0.0000 C 0 0 0 0 0 0 -0.8500 0.4900 0.0000 C 0 0 0 0 0 0 -0.8400 1.4800 0.0000 C 0 0 0 0 0 0 -2.5900 0.4800 0.0000 C 0 0 0 0 0 0 0.0100 1.1300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 11 1 0 1 14 1 0 2 3 1 0 2 8 2 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 M END > (9877) S852538 > (9877) C13H21Cl > (9877) 212.762435913086 > (9877) > (9877) 124 > (9877) E > (9877) 6 > (9877) MyriaScreenII > (9877) http://myriascreen.com/ > (9877) C1=2C(C(C(C)CC2)C)(CCC(C1)Cl)C > (9877) 9-chloro-4,5,6-trimethylbicyclo[4.4.0]dec-1-ene > (9877) 0 > (9877) 3 > (9877) 0 > (9877) -4.83744239807129 > (9877) 6.12085008621216 > (9877) 0 > (9877) 0 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 1 0 0 0 0 0999 V2000 1.4800 1.0300 0.0000 C 0 0 0 0 0 0 2.3400 0.5300 0.0000 C 0 0 0 0 0 0 3.1900 1.0300 0.0000 C 0 0 0 0 0 0 3.1900 2.0200 0.0000 C 0 0 0 0 0 0 2.3400 2.5100 0.0000 C 0 0 0 0 0 0 1.4800 2.0200 0.0000 C 0 0 0 0 0 0 2.3400 3.5000 0.0000 C 0 0 0 0 0 0 2.3400 -0.4500 0.0000 C 0 0 0 0 0 0 1.6400 -1.1600 0.0000 C 0 0 0 0 0 0 3.0400 -1.1500 0.0000 C 0 0 0 0 0 0 0.5000 0.5300 0.0000 O 0 0 0 0 0 0 0.5000 -0.4600 0.0000 C 0 0 0 0 0 0 -0.4800 -0.4600 0.0000 C 0 0 0 0 0 0 -0.4800 -1.4500 0.0000 O 0 0 0 0 0 0 -1.4800 -2.0200 0.0000 C 0 0 1 0 0 0 -2.0700 -2.2700 0.0000 H 0 0 0 0 0 0 -2.3400 -1.5200 0.0000 C 0 0 0 0 0 0 -3.1900 -2.0200 0.0000 C 0 0 0 0 0 0 -3.1900 -3.0000 0.0000 C 0 0 0 0 0 0 -2.3400 -3.5000 0.0000 C 0 0 0 0 0 0 -1.4800 -3.0000 0.0000 C 0 0 0 0 0 0 -2.3400 -0.5300 0.0000 O 0 0 0 0 0 0 -1.1800 0.2400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 8 9 1 0 8 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 23 2 0 15 14 1 0 15 16 1 1 15 17 1 0 15 21 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (9878) S860301 > (9878) C18H32O4 > (9878) 312.449676513672 > (9878) > (9878) 124 > (9878) F > (9878) 6 > (9878) MyriaScreenII > (9878) http://myriascreen.com/ > (9878) O(C1C(CCC(C1)C)C(C)C)CC(O[C@H]1C(CCCC1)O)=O > (9878) (1R,2R)-2-hydroxycyclohexyl 2-[5-methyl-2-(methylethyl)cyclohexyloxy]acetate > (9878) 4 > (9878) 4 > (9878) 5 > (9878) -4.93715667724609 > (9878) 5.02095603942871 > (9878) 4 > (9878) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 0.2500 0.8300 0.0000 C 0 0 0 0 0 0 -0.6000 1.3200 0.0000 C 0 0 0 0 0 0 -1.4300 0.8300 0.0000 C 0 0 0 0 0 0 -1.4300 -0.1500 0.0000 C 0 0 0 0 0 0 -0.6000 -0.6400 0.0000 C 0 0 0 0 0 0 0.2500 -0.1500 0.0000 C 0 0 0 0 0 0 -2.2800 -0.6300 0.0000 S 0 0 0 0 0 0 -1.7900 -1.4800 0.0000 N 0 0 0 0 0 0 -2.7600 0.2100 0.0000 O 0 0 0 0 0 0 -3.1200 -1.1200 0.0000 O 0 0 0 0 0 0 1.1000 1.3200 0.0000 S 0 0 0 0 0 0 2.2800 0.6400 0.0000 C 0 0 0 0 0 0 1.8000 -0.2100 0.0000 F 0 0 0 0 0 0 3.1200 0.1500 0.0000 F 0 0 0 0 0 0 2.7700 1.4800 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 11 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 9 2 0 7 10 2 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 M END > (9879) S862347 > (9879) C7H6F3NO2S2 > (9879) 257.257385253906 > (9879) > (9879) 124 > (9879) G > (9879) 6 > (9879) MyriaScreenII > (9879) http://myriascreen.com/ > (9879) c1(ccc(cc1)S(N)(=O)=O)SC(F)(F)F > (9879) 4-(trifluoromethylthio)benzenesulfonamide > (9879) 3 > (9879) 4 > (9879) 0 > (9879) -3.19251608848572 > (9879) 1.67943477630615 > (9879) 2 > (9879) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 1.1300 -0.7600 0.0000 C 0 0 0 0 0 0 0.5400 -1.5700 0.0000 N 0 0 0 0 0 0 -0.4500 -1.4700 0.0000 C 0 0 0 0 0 0 -0.8600 -0.5500 0.0000 C 0 0 0 0 0 0 -1.8500 -0.4500 0.0000 C 0 0 0 0 0 0 -2.4400 -1.2500 0.0000 C 0 0 0 0 0 0 -2.0400 -2.1700 0.0000 C 0 0 0 0 0 0 -1.0400 -2.2700 0.0000 C 0 0 0 0 0 0 0.8200 0.2000 0.0000 N 0 0 0 0 0 0 1.6300 0.7800 0.0000 C 0 0 0 0 0 0 2.4400 0.2000 0.0000 N 0 0 0 0 0 0 2.1300 -0.7600 0.0000 S 0 0 0 0 0 0 1.6300 1.7800 0.0000 O 0 0 0 0 0 0 0.7700 2.2700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 9 2 0 1 12 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 9 10 1 0 10 11 2 0 10 13 1 0 11 12 1 0 13 14 1 0 M END > (9880) S862401 > (9880) C9H9N3OS > (9880) 207.256072998047 > (9880) > (9880) 124 > (9880) H > (9880) 6 > (9880) MyriaScreenII > (9880) http://myriascreen.com/ > (9880) c1(Nc2ccccc2)nc(OC)ns1 > (9880) (3-methoxy(1,2,4-thiadiazol-5-yl))phenylamine > (9880) 4 > (9880) 4 > (9880) 1 > (9880) -3.05739545822144 > (9880) 0.800417482852936 > (9880) 1 > (9880) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.0500 0.5700 0.0000 C 0 0 0 0 0 0 -0.0500 -0.3500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.8100 0.0000 N 0 0 0 0 0 0 -1.6700 -0.3500 0.0000 C 0 0 0 0 0 0 -1.6700 0.5700 0.0000 C 0 0 0 0 0 0 -2.4700 1.0300 0.0000 C 0 0 0 0 0 0 -3.2800 0.5700 0.0000 C 0 0 0 0 0 0 -3.2800 -0.3500 0.0000 C 0 0 0 0 0 0 -2.4700 -0.8100 0.0000 C 0 0 0 0 0 0 -0.8600 -1.7800 0.0000 C 0 0 0 0 0 0 0.2600 -0.5200 0.0000 O 0 0 0 0 0 0 0.7000 1.1700 0.0000 C 0 0 0 0 0 0 0.7400 2.2500 0.0000 C 0 0 0 0 0 0 -0.0500 2.8700 0.0000 C 0 0 0 0 0 0 0.0000 3.9100 0.0000 S 0 0 0 0 0 0 -0.9900 4.2100 0.0000 C 0 0 0 0 0 0 -1.6100 3.4200 0.0000 C 0 0 0 0 0 0 -1.0100 2.5500 0.0000 C 0 0 0 0 0 0 1.6600 2.5800 0.0000 O 0 0 0 0 0 0 -0.0500 1.4900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 12 1 0 1 20 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 12 13 1 0 13 14 1 0 13 19 2 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END > (9881) ST095720 > (9881) C15H13NO3S > (9881) 287.339172363281 > (9881) > (9881) 124 > (9881) A > (9881) 7 > (9881) MyriaScreenII > (9881) http://myriascreen.com/ > (9881) C1(C(c2c(cccc2)N1C)(CC(c1sccc1)=O)O)=O > (9881) 3-hydroxy-1-methyl-3-(2-oxo-2-(2-thienyl)ethyl)indolin-2-one > (9881) 4 > (9881) 4 > (9881) 4 > (9881) -3.7454297542572 > (9881) 1.76452648639679 > (9881) 3 > (9881) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 1.7300 0.2500 0.0000 N 0 0 0 0 0 0 0.8700 -0.2500 0.0000 C 0 0 0 0 0 0 0.8700 -1.2500 0.0000 C 0 0 0 0 0 0 0.0000 -1.7500 0.0000 O 0 0 0 0 0 0 -0.8600 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8600 -0.2500 0.0000 C 0 0 0 0 0 0 -1.7300 0.2500 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2500 0.0000 C 0 0 0 0 0 0 -2.5900 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.7500 0.0000 C 0 0 0 0 0 0 1.7300 1.2500 0.0000 C 0 0 0 0 0 0 2.5900 1.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 2 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 M END > (9882) ST095723 > (9882) C10H15NO > (9882) 165.235244750977 > (9882) HCl > (9882) 124 > (9882) B > (9882) 7 > (9882) MyriaScreenII > (9882) http://myriascreen.com/ > (9882) N(CCOc1ccccc1)CC > (9882) ethyl(2-phenoxyethyl)amine > (9882) 2 > (9882) 4 > (9882) 4 > (9882) -3.42406129837036 > (9882) 2.32945561408997 > (9882) 1 > (9882) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 1.2900 -1.2500 0.0000 N 0 0 0 0 0 0 0.4300 -0.7500 0.0000 C 0 0 0 0 0 0 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 1.2900 0.7500 0.0000 C 0 0 0 0 0 0 2.1600 0.2500 0.0000 C 0 0 0 0 0 0 2.1600 -0.7600 0.0000 C 0 0 0 0 0 0 2.1500 -1.7500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2700 0.0000 C 0 0 0 0 0 0 1.2900 1.7500 0.0000 C 0 0 0 0 0 0 -0.4400 0.7500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.7600 0.0000 C 0 0 0 0 0 0 -0.4400 -1.2600 0.0000 C 0 0 0 0 0 0 -2.1700 0.7500 0.0000 O 0 0 0 0 0 0 -3.0300 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.7500 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 13 2 0 3 4 1 0 3 10 2 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 6 8 1 0 10 11 1 0 11 12 2 0 11 14 1 0 12 13 1 0 14 15 1 0 15 16 1 0 M END > (9883) ST095725 > (9883) C14H21NO > (9883) 219.326873779297 > (9883) HBr > (9883) 124 > (9883) C > (9883) 7 > (9883) MyriaScreenII > (9883) http://myriascreen.com/ > (9883) N1c2c(cc(cc2)OCC)C(CC1(C)C)C > (9883) 6-ethoxy-2,2,4-trimethyl-1,2,3,4-tetrahydroquinoline > (9883) 2 > (9883) 4 > (9883) 2 > (9883) -4.31380987167358 > (9883) 4.38946628570557 > (9883) 1 > (9883) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 1.2900 0.2700 0.0000 N 0 0 0 0 0 0 0.4200 -0.2400 0.0000 C 0 0 0 0 0 0 0.4200 -1.2500 0.0000 C 0 0 0 0 0 0 1.2900 -1.7500 0.0000 S 0 0 0 0 0 0 2.1600 -1.2500 0.0000 C 0 0 0 0 0 0 2.1600 -0.2400 0.0000 C 0 0 0 0 0 0 3.0300 0.2600 0.0000 O 0 0 0 0 0 0 -0.4400 -1.7400 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2400 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1700 0.2500 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2500 0.0000 O 0 0 0 0 0 0 -2.1700 1.2500 0.0000 O 0 0 0 0 0 0 -1.3000 1.7500 0.0000 C 0 0 0 0 0 0 -0.4400 0.2600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 15 2 0 3 4 1 0 3 8 2 0 4 5 1 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 15 1 0 11 12 2 0 11 13 1 0 13 14 1 0 M END > (9884) ST095726 > (9884) C10H9NO3S > (9884) 223.252395629883 > (9884) > (9884) 124 > (9884) D > (9884) 7 > (9884) MyriaScreenII > (9884) http://myriascreen.com/ > (9884) N1c2c(ccc(C(=O)OC)c2)SCC1=O > (9884) methyl 3-oxo-2H,4H-benzo[3,4-e]1,4-thiazaperhydroine-6-carboxylate > (9884) 4 > (9884) 4 > (9884) 2 > (9884) -3.60612940788269 > (9884) 2.7102997303009 > (9884) 3 > (9884) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 21 0 0 0 0 0 0 0 0999 V2000 -2.8900 1.7100 0.0000 C 0 0 0 0 0 0 -2.0700 1.2400 0.0000 C 0 0 0 0 0 0 -2.0700 0.2800 0.0000 C 0 0 0 0 0 0 -1.2500 -0.2000 0.0000 C 0 0 0 0 0 0 -0.4300 0.2800 0.0000 C 0 0 0 0 0 0 -0.4300 1.2400 0.0000 C 0 0 0 0 0 0 1.2300 1.2400 0.0000 C 0 0 0 0 0 0 1.2300 0.2800 0.0000 C 0 0 0 0 0 0 2.0600 -0.2000 0.0000 C 0 0 0 0 0 0 2.8900 0.2800 0.0000 C 0 0 0 0 0 0 2.8900 1.2400 0.0000 C 0 0 0 0 0 0 2.0600 1.7100 0.0000 C 0 0 0 0 0 0 2.1100 -0.2100 0.0000 C 0 0 0 0 0 0 2.1100 -1.2100 0.0000 N 0 0 0 0 0 0 1.2500 -1.7100 0.0000 C 0 0 0 0 0 0 0.3800 -1.2100 0.0000 C 0 0 0 0 0 0 0.4000 -0.2000 0.0000 N 0 0 0 0 0 0 -1.2500 1.7100 0.0000 C 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 18 2 0 3 4 2 0 4 5 1 0 5 6 2 0 5 17 1 0 6 7 1 0 6 18 1 0 7 8 2 0 7 12 1 0 8 9 1 0 8 13 1 0 8 17 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > (9885) ST095728 > (9885) C16H21N2 > (9885) 241.356216430664 > (9885) 2HCl > (9885) 124 > (9885) E > (9885) 7 > (9885) MyriaScreenII > (9885) http://myriascreen.com/ > (9885) Cc1cc2c(cc1)N1C3(=C2CCCC3)CNCC1 > (9885) > (9885) 2 > (9885) 4 > (9885) 0 > (9885) -4.74636650085449 > (9885) 5.11758947372437 > (9885) 0 > (9885) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 -1.0000 0.0000 O 0 0 0 0 0 0 -0.4300 -1.0000 0.0000 N 0 0 0 0 0 0 0.4300 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.0000 0.0000 C 0 0 0 0 0 0 2.1700 -0.5000 0.0000 O 0 0 0 0 0 0 1.3000 -2.0000 0.0000 O 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4300 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 2.0000 0.0000 O 0 0 0 0 0 0 -1.3000 0.5000 0.0000 N 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 11 1 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 5 7 2 0 8 9 1 0 8 12 1 0 9 10 2 0 9 11 1 0 M END > (9886) ST095729 > (9886) C6H6N2O4 > (9886) 170.124725341797 > (9886) > (9886) 124 > (9886) F > (9886) 7 > (9886) MyriaScreenII > (9886) http://myriascreen.com/ > (9886) c1([nH]c(c(c([nH]1)=O)C)C(O)=O)=O > (9886) 5-methyl-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylic acid > (9886) 6 > (9886) 4 > (9886) 2 > (9886) -1.95592081546783 > (9886) -1.13278806209564 > (9886) 4 > (9886) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 -2.0000 0.0800 0.0000 C 0 0 0 0 0 0 -2.0000 -0.9200 0.0000 C 0 0 0 0 0 0 -1.1300 -1.4200 0.0000 C 0 0 0 0 0 0 -0.2600 -0.9200 0.0000 C 0 0 0 0 0 0 -0.2700 0.0800 0.0000 C 0 0 0 0 0 0 -1.1300 0.5700 0.0000 C 0 0 0 0 0 0 0.6800 0.4000 0.0000 C 0 0 0 0 0 0 1.0800 1.3100 0.0000 C 0 0 0 0 0 0 2.0700 1.4200 0.0000 C 0 0 0 0 0 0 2.6700 0.6100 0.0000 C 0 0 0 0 0 0 2.2700 -0.3000 0.0000 C 0 0 0 0 0 0 1.2700 -0.4100 0.0000 C 0 0 0 0 0 0 0.6900 -1.2300 0.0000 N 0 0 0 0 0 0 2.8600 -1.1100 0.0000 O 0 0 0 0 0 0 -2.8600 0.5700 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 13 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 12 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 2 0 12 13 1 0 M END > (9887) ST095730 > (9887) C12H10FNO > (9887) 203.215942382813 > (9887) > (9887) 124 > (9887) G > (9887) 7 > (9887) MyriaScreenII > (9887) http://myriascreen.com/ > (9887) c1(ccc2c(c3c([nH]2)C(CCC3)=O)c1)F > (9887) 6-fluoro-2,3,4,9-tetrahydro-4aH-carbazol-1-one > (9887) 2 > (9887) 4 > (9887) 0 > (9887) -3.7076678276062 > (9887) 2.7675666809082 > (9887) 1 > (9887) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 18 0 0 0 0 0 0 0 0999 V2000 -1.0800 -0.9100 0.0000 C 0 0 0 0 0 0 -1.9500 -0.4100 0.0000 C 0 0 0 0 0 0 -1.9500 0.5900 0.0000 C 0 0 0 0 0 0 -1.0800 1.0900 0.0000 C 0 0 0 0 0 0 -0.2200 0.5900 0.0000 C 0 0 0 0 0 0 -0.2200 -0.4100 0.0000 C 0 0 0 0 0 0 0.7300 -0.7200 0.0000 N 0 0 0 0 0 0 1.3200 0.0900 0.0000 C 0 0 0 0 0 0 0.7300 0.9000 0.0000 C 0 0 0 0 0 0 1.1400 1.8100 0.0000 C 0 0 0 0 0 0 2.1300 1.9100 0.0000 C 0 0 0 0 0 0 2.7200 1.1000 0.0000 C 0 0 0 0 0 0 2.3200 0.1900 0.0000 C 0 0 0 0 0 0 2.8200 -0.6700 0.0000 O 0 0 0 0 0 0 -2.8200 1.0900 0.0000 C 0 0 0 0 0 0 -1.0800 -1.9100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 3 4 2 0 3 15 1 0 4 5 1 0 5 6 2 0 5 9 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 M END > (9888) ST095731 > (9888) C14H15NO > (9888) 213.279235839844 > (9888) > (9888) 124 > (9888) H > (9888) 7 > (9888) MyriaScreenII > (9888) http://myriascreen.com/ > (9888) c1(cc(cc2c1[nH]c1c2CCCC1=O)C)C > (9888) 6,8-dimethyl-2,3,4,9-tetrahydro-4aH-carbazol-1-one > (9888) 2 > (9888) 4 > (9888) 0 > (9888) -4.15920066833496 > (9888) 3.7683482170105 > (9888) 1 > (9888) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 0.8600 1.0100 0.0000 N 0 0 0 0 0 0 -0.0100 0.5000 0.0000 C 0 0 0 0 0 0 0.0000 -0.5100 0.0000 C 0 0 0 0 0 0 0.8600 -1.0100 0.0000 O 0 0 0 0 0 0 1.7300 -0.5000 0.0000 C 0 0 0 0 0 0 1.7300 0.5100 0.0000 C 0 0 0 0 0 0 2.5900 1.0000 0.0000 O 0 0 0 0 0 0 -0.8700 -1.0000 0.0000 C 0 0 0 0 0 0 -1.7300 -0.5100 0.0000 C 0 0 0 0 0 0 -1.7300 0.4900 0.0000 C 0 0 0 0 0 0 -0.8700 0.9900 0.0000 C 0 0 0 0 0 0 -2.5900 0.9900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 8 2 0 4 5 1 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 M END > (9889) ST095737 > (9889) C9H9NO2 > (9889) 163.175994873047 > (9889) > (9889) 124 > (9889) A > (9889) 8 > (9889) MyriaScreenII > (9889) http://myriascreen.com/ > (9889) N1c2c(ccc(c2)C)OCC1=O > (9889) 6-methyl-2H,4H-benzo[e]1,4-oxazaperhydroin-3-one > (9889) 3 > (9889) 4 > (9889) 0 > (9889) -2.87283802032471 > (9889) 0.963708162307739 > (9889) 2 > (9889) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 1.2300 0.0200 0.0000 N 0 0 0 0 0 0 0.2300 0.0200 0.0000 C 0 0 0 0 0 0 -0.2700 -0.8600 0.0000 C 0 0 0 0 0 0 -1.2700 -0.8500 0.0000 C 0 0 0 0 0 0 -1.7700 0.0200 0.0000 C 0 0 0 0 0 0 -1.2600 0.8800 0.0000 C 0 0 0 0 0 0 -0.2700 0.8800 0.0000 C 0 0 0 0 0 0 -1.7600 1.7500 0.0000 C 0 0 0 0 0 0 -2.7700 0.0200 0.0000 N 0 0 0 0 0 0 -1.7700 -1.7200 0.0000 C 0 0 0 0 0 0 1.8200 -0.7900 0.0000 C 0 0 0 0 0 0 1.5500 -1.7500 0.0000 O 0 0 0 0 0 0 2.7700 -0.4800 0.0000 C 0 0 0 0 0 0 2.7700 0.5200 0.0000 C 0 0 0 0 0 0 1.8200 0.8300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 1 15 1 0 2 3 1 0 2 7 2 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 9 1 0 6 7 1 0 6 8 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 M END > (9890) ST095739 > (9890) C12H16N2O > (9890) 204.271926879883 > (9890) > (9890) 124 > (9890) B > (9890) 8 > (9890) MyriaScreenII > (9890) http://myriascreen.com/ > (9890) N1(c2cc(C)c(c(c2)C)N)C(=O)CCC1 > (9890) 1-(4-amino-3,5-dimethylphenyl)pyrrolidin-2-one > (9890) 3 > (9890) 4 > (9890) 0 > (9890) -3.36769318580627 > (9890) 1.5992683172226 > (9890) 1 > (9890) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 0.9300 -0.6400 0.0000 N 0 0 0 0 0 0 0.1100 -1.1100 0.0000 N 0 0 0 0 0 0 -0.7100 -0.6400 0.0000 C 0 0 0 0 0 0 -0.7100 0.3000 0.0000 C 0 0 0 0 0 0 0.9300 0.3000 0.0000 C 0 0 0 0 0 0 1.4000 1.1100 0.0000 C 0 0 0 0 0 0 2.3400 1.1100 0.0000 O 0 0 0 0 0 0 -1.5300 0.7700 0.0000 C 0 0 0 0 0 0 -2.3400 0.3000 0.0000 C 0 0 0 0 0 0 -2.3400 -0.6400 0.0000 C 0 0 0 0 0 0 -1.5300 -1.1100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 2 3 1 0 3 4 2 0 3 11 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 M END > (9891) ST095744 > (9891) C8H8N2O > (9891) 148.164398193359 > (9891) > (9891) 124 > (9891) C > (9891) 8 > (9891) MyriaScreenII > (9891) http://myriascreen.com/ > (9891) n1[nH]c2ccccc2c1CO > (9891) 1H-indazol-3-ylmethan-1-ol > (9891) 3 > (9891) 4 > (9891) 2 > (9891) -2.82410931587219 > (9891) 1.18466746807098 > (9891) 1 > (9891) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 0.4300 -0.2800 0.0000 N 0 0 0 0 0 0 1.3000 0.2100 0.0000 C 0 0 0 0 0 0 1.2900 1.2200 0.0000 C 0 0 0 0 0 0 0.4300 1.7200 0.0000 C 0 0 0 0 0 0 -0.4300 1.2100 0.0000 C 0 0 0 0 0 0 -0.4300 0.2100 0.0000 C 0 0 0 0 0 0 -1.2900 -0.2800 0.0000 C 0 0 0 0 0 0 -2.1600 0.2100 0.0000 C 0 0 0 0 0 0 -2.1600 1.2100 0.0000 C 0 0 0 0 0 0 -1.2900 1.7100 0.0000 C 0 0 0 0 0 0 0.6500 2.7000 0.0000 C 0 0 0 0 0 0 1.6400 2.8000 0.0000 C 0 0 0 0 0 0 2.0400 1.8800 0.0000 C 0 0 0 0 0 0 2.1600 -0.2900 0.0000 O 0 0 0 0 0 0 0.4300 -1.2900 0.0000 C 0 0 0 0 0 0 -0.4300 -1.7900 0.0000 C 0 0 0 0 0 0 -0.4300 -2.8000 0.0000 O 0 0 0 0 0 0 -1.3000 -1.2900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 15 1 0 2 3 1 0 2 14 2 0 3 4 2 0 3 13 1 0 4 5 1 0 4 11 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 15 16 1 0 16 17 2 0 16 18 1 0 M END > (9892) ST095747 > (9892) C14H13NO3 > (9892) 243.262161254883 > (9892) > (9892) 124 > (9892) D > (9892) 8 > (9892) MyriaScreenII > (9892) http://myriascreen.com/ > (9892) n1(c(c2CCCc2c2c1cccc2)=O)CC(=O)O > (9892) 2-(4-oxo-1,2,3,5-tetrahydrocyclopenta[1,2-c]quinolin-5-yl)acetic acid > (9892) 4 > (9892) 4 > (9892) 3 > (9892) -3.87692975997925 > (9892) 3.18484497070313 > (9892) 3 > (9892) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -3.0200 0.5000 0.0000 C 0 0 0 0 0 0 -3.0300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1600 -1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.3000 0.5000 0.0000 C 0 0 0 0 0 0 -2.1700 0.9900 0.0000 C 0 0 0 0 0 0 -0.4400 1.0000 0.0000 N 0 0 0 0 0 0 0.4300 0.5000 0.0000 C 0 0 0 0 0 0 0.4300 -0.5100 0.0000 C 0 0 0 0 0 0 -0.4400 -1.0000 0.0000 N 0 0 0 0 0 0 -0.4400 -2.0000 0.0000 C 0 0 0 0 0 0 1.2900 -1.0100 0.0000 N 0 0 0 0 0 0 2.1700 -0.5100 0.0000 C 0 0 0 0 0 0 2.1700 0.4900 0.0000 N 0 0 0 0 0 0 1.3000 1.0000 0.0000 C 0 0 0 0 0 0 1.2900 2.0000 0.0000 O 0 0 0 0 0 0 3.0300 -1.0100 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 15 1 0 9 10 1 0 9 12 2 0 10 11 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 M END > (9893) ST095759 > (9893) C11H8N4O2 > (9893) 228.21028137207 > (9893) > (9893) 124 > (9893) E > (9893) 8 > (9893) MyriaScreenII > (9893) http://myriascreen.com/ > (9893) c1cc2c(cc1)n(c1c(n2)c([nH]c(n1)=O)=O)C > (9893) 10-methyl-3,10-dihydrobenzo[g]pteridine-2,4-dione > (9893) 6 > (9893) 4 > (9893) 0 > (9893) -2.82036995887756 > (9893) -0.364738345146179 > (9893) 2 > (9893) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -2.9500 0.0100 0.0000 C 0 0 0 0 0 0 -2.9500 -1.0100 0.0000 C 0 0 0 0 0 0 -2.0800 -1.5100 0.0000 O 0 0 0 0 0 0 -1.2100 -1.0100 0.0000 C 0 0 0 0 0 0 -1.2100 0.0100 0.0000 C 0 0 0 0 0 0 -2.0800 0.5100 0.0000 N 0 0 0 0 0 0 -0.3400 0.5100 0.0000 C 0 0 0 0 0 0 0.5400 0.0100 0.0000 C 0 0 0 0 0 0 0.5400 -1.0100 0.0000 C 0 0 0 0 0 0 -0.3400 -1.5100 0.0000 C 0 0 0 0 0 0 1.2100 0.5000 0.0000 O 0 0 0 0 0 0 2.0800 0.0000 0.0000 C 0 0 0 0 0 0 2.9600 0.5000 0.0000 C 0 0 0 0 0 0 3.8300 0.0000 0.0000 O 0 0 0 0 0 0 2.9600 1.5100 0.0000 O 0 0 0 0 0 0 -3.8300 0.5100 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 16 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 10 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 8 11 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 M END > (9894) ST095761 > (9894) C10H9NO5 > (9894) 223.185195922852 > (9894) > (9894) 124 > (9894) F > (9894) 8 > (9894) MyriaScreenII > (9894) http://myriascreen.com/ > (9894) C1(=O)COc2c(N1)cc(cc2)OCC(O)=O > (9894) 2-(3-oxo-2H,4H-benzo[3,4-e]1,4-oxazin-6-yloxy)acetic acid > (9894) 6 > (9894) 4 > (9894) 4 > (9894) -2.48209977149963 > (9894) -0.367092102766037 > (9894) 5 > (9894) 2 $$$$ 12131116032D http://www.chemnavigator.com 27 31 0 0 0 0 0 0 0 0999 V2000 -3.8000 0.3200 0.0000 C 0 0 0 0 0 0 -3.8000 -0.6600 0.0000 C 0 0 0 0 0 0 -2.9500 -1.1500 0.0000 C 0 0 0 0 0 0 -2.1100 -0.6500 0.0000 C 0 0 0 0 0 0 -2.1100 0.3300 0.0000 C 0 0 0 0 0 0 -2.9600 0.8100 0.0000 C 0 0 0 0 0 0 -1.2700 0.8200 0.0000 N 0 0 0 0 0 0 -0.4200 0.3400 0.0000 C 0 0 0 0 0 0 -0.4100 -0.6500 0.0000 N 0 0 0 0 0 0 -1.2600 -1.1400 0.0000 C 0 0 0 0 0 0 -1.2700 -2.1100 0.0000 N 0 0 0 0 0 0 -0.4200 -2.6100 0.0000 C 0 0 0 0 0 0 0.4700 -2.2200 0.0000 C 0 0 0 0 0 0 1.1200 -2.9500 0.0000 C 0 0 0 0 0 0 0.6300 -3.7900 0.0000 C 0 0 0 0 0 0 -0.3300 -3.5800 0.0000 C 0 0 0 0 0 0 0.4200 0.8300 0.0000 N 0 0 0 0 0 0 1.2700 0.3400 0.0000 C 0 0 0 0 0 0 2.1100 0.8300 0.0000 C 0 0 0 0 0 0 2.1100 1.8100 0.0000 N 0 0 0 0 0 0 1.2600 2.2900 0.0000 C 0 0 0 0 0 0 0.4100 1.8000 0.0000 C 0 0 0 0 0 0 2.9500 2.3000 0.0000 C 0 0 0 0 0 0 3.8000 1.8100 0.0000 O 0 0 0 0 0 0 2.9500 3.2800 0.0000 C 0 0 0 0 0 0 3.8000 3.7700 0.0000 C 0 0 0 0 0 0 2.1000 3.7600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 10 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 8 17 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 17 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 23 1 0 21 22 1 0 23 24 2 0 23 25 1 0 25 26 1 0 25 27 1 0 26 27 1 0 M END > (9895) ST095762 > (9895) C21H27N5O > (9895) 365.478485107422 > (9895) > (9895) 124 > (9895) G > (9895) 8 > (9895) MyriaScreenII > (9895) http://myriascreen.com/ > (9895) c1ccc2c(c1)nc(nc2NC1CCCC1)N1CCN(CC1)C(=O)C1CC1 > (9895) 4-[4-(cyclopentylamino)quinazolin-2-yl]piperazinyl cyclopropyl ketone > (9895) 6 > (9895) 4 > (9895) 2 > (9895) -5.03678369522095 > (9895) 4.17758750915527 > (9895) 1 > (9895) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.0800 1.2400 0.0000 C 0 0 0 0 0 0 -2.0800 0.2400 0.0000 C 0 0 0 0 0 0 -1.2200 -0.2600 0.0000 C 0 0 0 0 0 0 -0.3500 0.2400 0.0000 C 0 0 0 0 0 0 -0.3500 1.2400 0.0000 C 0 0 0 0 0 0 -1.2200 1.7400 0.0000 C 0 0 0 0 0 0 0.5100 -0.2600 0.0000 C 0 0 0 0 0 0 0.5100 -1.2500 0.0000 C 0 0 0 0 0 0 1.3700 -1.7500 0.0000 N 0 0 0 0 0 0 1.3700 0.2500 0.0000 C 0 0 0 0 0 0 2.2900 -0.1600 0.0000 C 0 0 0 0 0 0 2.9600 0.5800 0.0000 C 0 0 0 0 0 0 2.4500 1.4500 0.0000 C 0 0 0 0 0 0 1.4800 1.2400 0.0000 C 0 0 0 0 0 0 -2.9600 1.7500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (9896) ST095774 > (9896) C13H18ClN > (9896) 223.745361328125 > (9896) HBr > (9896) 124 > (9896) H > (9896) 8 > (9896) MyriaScreenII > (9896) http://myriascreen.com/ > (9896) c1(ccc(cc1)C(CN)C1CCCC1)Cl > (9896) 2-(4-chlorophenyl)-2-cyclopentylethylamine > (9896) 1 > (9896) 4 > (9896) 2 > (9896) -4.26612091064453 > (9896) 4.44220972061157 > (9896) 0 > (9896) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 -1.9900 0.0700 0.0000 C 0 0 0 0 0 0 -1.9900 -0.9200 0.0000 C 0 0 0 0 0 0 -1.1300 -1.4200 0.0000 C 0 0 0 0 0 0 -0.2700 -0.9200 0.0000 C 0 0 0 0 0 0 -0.2700 0.0800 0.0000 C 0 0 0 0 0 0 -1.1300 0.5700 0.0000 C 0 0 0 0 0 0 0.6800 0.3900 0.0000 C 0 0 0 0 0 0 1.2700 -0.4200 0.0000 C 0 0 0 0 0 0 0.6900 -1.2300 0.0000 N 0 0 0 0 0 0 2.2700 -0.3100 0.0000 C 0 0 0 0 0 0 2.6800 0.6100 0.0000 C 0 0 0 0 0 0 2.0900 1.4200 0.0000 C 0 0 0 0 0 0 1.0800 1.3100 0.0000 C 0 0 0 0 0 0 2.8500 -1.1200 0.0000 O 0 0 0 0 0 0 -2.8500 -1.4200 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 15 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 13 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 1 0 M END > (9897) ST095775 > (9897) C12H12N2O > (9897) 200.240158081055 > (9897) > (9897) 124 > (9897) A > (9897) 9 > (9897) MyriaScreenII > (9897) http://myriascreen.com/ > (9897) c1c(cc2c(c3c([nH]2)C(CCC3)=O)c1)N > (9897) 7-amino-2,3,4,9-tetrahydro-4aH-carbazol-1-one > (9897) 3 > (9897) 4 > (9897) 0 > (9897) -3.4291033744812 > (9897) 2.01880478858948 > (9897) 1 > (9897) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.1300 2.5700 0.0000 C 0 0 0 0 0 0 -2.1400 1.5700 0.0000 C 0 0 0 0 0 0 -1.2700 1.0700 0.0000 C 0 0 0 0 0 0 -0.4100 1.5700 0.0000 C 0 0 0 0 0 0 -0.4100 2.5800 0.0000 C 0 0 0 0 0 0 -1.2700 3.0700 0.0000 C 0 0 0 0 0 0 0.5500 2.8900 0.0000 N 0 0 0 0 0 0 1.1400 2.0700 0.0000 C 0 0 0 0 0 0 0.5500 1.2600 0.0000 N 0 0 0 0 0 0 0.8600 0.3100 0.0000 C 0 0 0 0 0 0 0.1900 -0.4300 0.0000 C 0 0 0 0 0 0 0.5000 -1.3800 0.0000 C 0 0 0 0 0 0 -0.1700 -2.1200 0.0000 N 0 0 0 0 0 0 0.1400 -3.0700 0.0000 C 0 0 0 0 0 0 2.1400 2.0700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 9 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 15 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > (9898) ST095782 > (9898) C11H15N3O > (9898) 205.259719848633 > (9898) HCl > (9898) 124 > (9898) B > (9898) 9 > (9898) MyriaScreenII > (9898) http://myriascreen.com/ > (9898) c1cc2[nH]c(n(c2cc1)CCCNC)=O > (9898) 1-[3-(methylamino)propyl]-3-hydrobenzimidazol-2-one > (9898) 4 > (9898) 4 > (9898) 4 > (9898) -3.37255692481995 > (9898) 1.93336915969849 > (9898) 1 > (9898) 2 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -1.6300 2.7500 0.0000 C 0 0 0 0 0 0 -1.6400 1.7400 0.0000 C 0 0 0 0 0 0 -0.7700 1.2500 0.0000 C 0 0 0 0 0 0 0.1000 1.7500 0.0000 C 0 0 0 0 0 0 0.1000 2.7500 0.0000 C 0 0 0 0 0 0 -0.7700 3.2500 0.0000 C 0 0 0 0 0 0 0.9600 1.2500 0.0000 C 0 0 0 0 0 0 0.9600 0.2500 0.0000 N 0 0 0 0 0 0 0.0900 -0.2500 0.0000 C 0 0 0 0 0 0 -0.7700 0.2600 0.0000 N 0 0 0 0 0 0 0.0800 -1.2500 0.0000 C 0 0 0 0 0 0 -0.7900 -1.7400 0.0000 C 0 0 0 0 0 0 -0.8000 -2.7400 0.0000 C 0 0 0 0 0 0 0.0700 -3.2500 0.0000 C 0 0 0 0 0 0 0.9400 -2.7500 0.0000 C 0 0 0 0 0 0 0.9400 -1.7500 0.0000 C 0 0 0 0 0 0 1.8100 -1.2500 0.0000 Cl 0 0 0 0 0 0 1.9100 -0.0700 0.0000 N 0 0 0 0 0 0 2.5000 0.7400 0.0000 C 0 0 0 0 0 0 1.9200 1.5500 0.0000 C 0 0 0 0 0 0 -2.5000 3.2500 0.0000 Cl 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 21 1 0 2 3 1 0 3 4 2 0 3 10 1 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 20 2 0 8 9 1 0 8 18 1 0 9 10 1 0 9 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 2 0 19 20 1 0 M END > (9899) ST095783 > (9899) C16H11Cl2N3 > (9899) 316.18896484375 > (9899) > (9899) 124 > (9899) C > (9899) 9 > (9899) MyriaScreenII > (9899) http://myriascreen.com/ > (9899) c1(ccc2c(c1)NC(c1ccccc1Cl)n1c2ccn1)Cl > (9899) 3-chloro-6-(2-chlorophenyl)-5,6,7-trihydropyrazolo[1,5-c]quinazoline > (9899) 3 > (9899) 4 > (9899) 1 > (9899) -4.73943853378296 > (9899) 4.81969404220581 > (9899) 0 > (9899) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 0.3400 -0.2400 0.0000 C 0 0 0 0 0 0 1.3600 -0.1200 0.0000 C 0 0 0 0 0 0 1.7300 0.8400 0.0000 N 0 0 0 0 0 0 1.0400 1.6200 0.0000 C 0 0 0 0 0 0 0.0700 1.4700 0.0000 N 0 0 0 0 0 0 -0.2400 0.5500 0.0000 C 0 0 0 0 0 0 -1.1900 0.4100 0.0000 C 0 0 0 0 0 0 -1.5900 -0.4700 0.0000 C 0 0 0 0 0 0 -2.5300 -0.6600 0.0000 C 0 0 0 0 0 0 -3.1500 0.0900 0.0000 C 0 0 0 0 0 0 -2.8600 1.0800 0.0000 C 0 0 0 0 0 0 -1.8300 1.2200 0.0000 C 0 0 0 0 0 0 1.3000 2.6400 0.0000 O 0 0 0 0 0 0 2.0000 -0.9200 0.0000 C 0 0 0 0 0 0 -0.0300 -1.1900 0.0000 C 0 0 0 0 0 0 -0.9900 -1.3100 0.0000 O 0 0 0 0 0 0 0.6000 -1.9400 0.0000 O 0 0 0 0 0 0 0.3300 -2.8700 0.0000 C 0 0 0 0 0 0 1.0000 -3.6400 0.0000 C 0 0 0 0 0 0 0.7100 -4.5600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 15 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 M END > (9900) ST096517 > (9900) C15H20N2O3 > (9900) 276.335479736328 > (9900) > (9900) 124 > (9900) D > (9900) 9 > (9900) MyriaScreenII > (9900) http://myriascreen.com/ > (9900) C1(=C(NC(NC1C1CC=CCC1)=O)C)C(=O)OCC=C > (9900) prop-2-enyl 6-cyclohex-3-enyl-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carbox ylate > (9900) 5 > (9900) 4 > (9900) 5 > (9900) -4.28606271743774 > (9900) 3.94855904579163 > (9900) 3 > (9900) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.1400 -1.4400 0.0000 C 0 0 0 0 0 0 0.7500 -0.6400 0.0000 C 0 0 0 0 0 0 1.7100 -0.9500 0.0000 C 0 0 0 0 0 0 1.6600 -1.9400 0.0000 C 0 0 0 0 0 0 0.7200 -2.2500 0.0000 S 0 0 0 0 0 0 2.5900 -2.2900 0.0000 C 0 0 0 0 0 0 3.2100 -1.5200 0.0000 C 0 0 0 0 0 0 2.6700 -0.6900 0.0000 C 0 0 0 0 0 0 0.4400 0.3200 0.0000 C 0 0 0 0 0 0 1.1100 1.0600 0.0000 N 0 0 0 0 0 0 2.0900 0.8400 0.0000 C 0 0 0 0 0 0 2.7700 1.5900 0.0000 C 0 0 0 0 0 0 3.7600 1.4800 0.0000 O 0 0 0 0 0 0 4.1700 2.3900 0.0000 C 0 0 0 0 0 0 3.4300 3.0600 0.0000 C 0 0 0 0 0 0 2.5600 2.5700 0.0000 C 0 0 0 0 0 0 -0.5500 0.5400 0.0000 O 0 0 0 0 0 0 -0.8600 -1.4200 0.0000 N 0 0 0 0 0 0 -1.6100 -2.0900 0.0000 C 0 0 0 0 0 0 -2.5600 -1.7600 0.0000 C 0 0 0 0 0 0 -3.3700 -2.3500 0.0000 O 0 0 0 0 0 0 -4.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -3.8700 -0.8100 0.0000 C 0 0 0 0 0 0 -2.8600 -0.8100 0.0000 C 0 0 0 0 0 0 -1.4100 -3.0600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 17 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 1 0 19 20 1 0 19 25 2 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (9901) ST096523 > (9901) C18H20N2O4S > (9901) 360.433868408203 > (9901) > (9901) 124 > (9901) E > (9901) 9 > (9901) MyriaScreenII > (9901) http://myriascreen.com/ > (9901) c1(c(c2CCCc2s1)C(NCC1OCCC1)=O)NC(c1occc1)=O > (9901) 2-furyl-N-{3-[N-(oxolan-2-ylmethyl)carbamoyl](4,5,6-trihydrocyclopenta[1,2-d]t hiophen-2-yl)}carboxamide > (9901) 6 > (9901) 4 > (9901) 4 > (9901) -4.12603330612183 > (9901) 2.27716517448425 > (9901) 4 > (9901) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.8800 -0.9600 0.0000 C 0 0 0 0 0 0 -0.5400 -1.9100 0.0000 C 0 0 0 0 0 0 -1.3400 -2.5100 0.0000 S 0 0 0 0 0 0 -2.1600 -1.9400 0.0000 C 0 0 0 0 0 0 -1.8800 -0.9900 0.0000 C 0 0 0 0 0 0 -2.6900 -0.4100 0.0000 C 0 0 0 0 0 0 -3.4900 -1.0200 0.0000 C 0 0 0 0 0 0 -3.1600 -1.9700 0.0000 C 0 0 0 0 0 0 0.4100 -2.2000 0.0000 N 0 0 0 0 0 0 -0.3000 -0.1400 0.0000 C 0 0 0 0 0 0 0.7000 -0.2200 0.0000 N 0 0 0 0 0 0 1.2700 0.5900 0.0000 C 0 0 0 0 0 0 2.2600 0.6200 0.0000 C 0 0 0 0 0 0 2.5500 1.5700 0.0000 S 0 0 0 0 0 0 3.4900 1.2300 0.0000 O 0 0 0 0 0 0 2.9100 2.5100 0.0000 O 0 0 0 0 0 0 1.7300 2.1500 0.0000 C 0 0 0 0 0 0 0.9400 1.5400 0.0000 C 0 0 0 0 0 0 -0.7200 0.7600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 9 1 0 3 4 1 0 4 5 2 0 4 8 1 0 5 6 1 0 6 7 1 0 7 8 1 0 10 11 1 0 10 19 2 0 11 12 1 0 12 13 1 0 12 18 1 0 13 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 M END > (9902) ST096524 > (9902) C12H16N2O3S2 > (9902) 300.402709960938 > (9902) > (9902) 124 > (9902) F > (9902) 9 > (9902) MyriaScreenII > (9902) http://myriascreen.com/ > (9902) c1(c(sc2c1CCC2)N)C(NC1CS(=O)(=O)CC1)=O > (9902) (2-amino(4,5,6-trihydrocyclopenta[1,2-b]thiophen-3-yl))-N-(1,1-dioxothiolan-3- yl)carboxamide > (9902) 5 > (9902) 4 > (9902) 2 > (9902) -3.15417218208313 > (9902) 0.179369196295738 > (9902) 3 > (9902) 3 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 3.0300 -0.0300 0.0000 S 0 0 0 0 0 0 2.0800 0.3000 0.0000 C 0 0 0 0 0 0 1.4800 -0.5000 0.0000 C 0 0 0 0 0 0 0.4800 -0.4800 0.0000 N 0 0 0 0 0 0 0.0000 0.3900 0.0000 C 0 0 0 0 0 0 -1.0000 0.4100 0.0000 C 0 0 0 0 0 0 -1.4900 1.2900 0.0000 C 0 0 0 0 0 0 -2.4800 1.3100 0.0000 C 0 0 0 0 0 0 -3.0100 0.4500 0.0000 C 0 0 0 0 0 0 -4.0000 0.4700 0.0000 F 0 0 0 0 0 0 -2.5300 -0.4200 0.0000 C 0 0 0 0 0 0 -1.5200 -0.4500 0.0000 C 0 0 0 0 0 0 2.0600 -1.3100 0.0000 C 0 0 0 0 0 0 3.0100 -1.0300 0.0000 C 0 0 0 0 0 0 3.2700 0.9400 0.0000 O 0 0 0 0 0 0 4.0000 -0.2600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 15 2 0 1 16 2 0 2 3 1 0 3 4 1 0 3 13 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 12 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 13 14 1 0 M END > (9903) ST096530 > (9903) C11H14FNO2S > (9903) 243.302108764648 > (9903) > (9903) 124 > (9903) G > (9903) 9 > (9903) MyriaScreenII > (9903) http://myriascreen.com/ > (9903) S1(CC(NCc2ccc(cc2)F)CC1)(=O)=O > (9903) 3-{[(4-fluorophenyl)methyl]amino}thiolane-1,1-dione > (9903) 3 > (9903) 4 > (9903) 2 > (9903) -3.0342493057251 > (9903) 0.235188692808151 > (9903) 2 > (9903) 1 $$$$ 12131116032D http://www.chemnavigator.com 33 37 0 0 0 0 0 0 0 0999 V2000 -0.9900 -1.0800 0.0000 C 0 0 0 0 0 0 -0.1900 -0.4800 0.0000 C 0 0 0 0 0 0 -0.4900 0.4700 0.0000 N 0 0 0 0 0 0 -1.4800 0.4700 0.0000 C 0 0 0 0 0 0 -1.8000 -0.4800 0.0000 C 0 0 0 0 0 0 -2.7700 -0.6800 0.0000 C 0 0 0 0 0 0 -3.4400 0.0500 0.0000 C 0 0 0 0 0 0 -3.1300 1.0100 0.0000 C 0 0 0 0 0 0 -2.1500 1.2100 0.0000 C 0 0 0 0 0 0 -0.0100 1.3500 0.0000 C 0 0 0 0 0 0 0.9600 1.7800 0.0000 C 0 0 0 0 0 0 1.8200 1.2800 0.0000 C 0 0 0 0 0 0 2.6900 1.7800 0.0000 C 0 0 0 0 0 0 2.6900 2.7800 0.0000 C 0 0 0 0 0 0 1.8200 3.2700 0.0000 C 0 0 0 0 0 0 0.9600 2.7800 0.0000 C 0 0 0 0 0 0 3.5500 3.2800 0.0000 F 0 0 0 0 0 0 0.5400 0.2300 0.0000 O 0 0 0 0 0 0 -0.1300 -1.6400 0.0000 C 0 0 0 0 0 0 -0.2200 -2.6300 0.0000 C 0 0 0 0 0 0 -1.1000 -3.0500 0.0000 O 0 0 0 0 0 0 -1.9300 -2.5000 0.0000 C 0 0 0 0 0 0 -1.8500 -1.5000 0.0000 C 0 0 0 0 0 0 -2.6800 -0.9300 0.0000 C 0 0 0 0 0 0 -2.8800 -0.7900 0.0000 N 0 0 0 0 0 0 -2.8300 -2.9300 0.0000 N 0 0 0 0 0 0 0.6100 -3.2000 0.0000 C 0 0 0 0 0 0 1.5100 -2.7700 0.0000 C 0 0 0 0 0 0 1.5800 -1.7800 0.0000 C 0 0 0 0 0 0 0.7700 -1.2100 0.0000 C 0 0 0 0 0 0 1.5300 -0.5600 0.0000 O 0 0 0 0 0 0 2.1600 -3.5300 0.0000 C 0 0 0 0 0 0 2.4100 -2.3300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 19 1 0 1 23 1 0 2 3 1 0 2 18 2 0 3 4 1 0 3 10 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 11 1 0 11 12 1 0 11 16 2 0 12 13 2 0 13 14 1 0 14 15 2 0 14 17 1 0 15 16 1 0 19 20 2 0 19 30 1 0 20 21 1 0 20 27 1 0 21 22 1 0 22 23 2 0 22 26 1 0 23 24 1 0 24 25 3 0 27 28 1 0 28 29 1 0 28 32 1 0 28 33 1 0 29 30 1 0 30 31 2 0 M END > (9904) ST096531 > (9904) C26H22FN3O3 > (9904) 443.477508544922 > (9904) > (9904) 124 > (9904) H > (9904) 9 > (9904) MyriaScreenII > (9904) http://myriascreen.com/ > (9904) C1(C2(C3=C(CC(CC3=O)(C)C)OC(=C2C#N)N)c2c(cccc2)N1Cc1ccc(cc1)F)=O > (9904) 2-amino-11-[(4-fluorophenyl)methyl]-7,7-dimethyl-5,12-dioxospiro[4H-6,7,8-trih ydrochromene-4,3'-indoline]-3-carbonitrile > (9904) 6 > (9904) 4 > (9904) 1 > (9904) -5.27354621887207 > (9904) 4.3926944732666 > (9904) 3 > (9904) 2 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.9400 0.0500 0.0000 N 0 0 0 0 0 0 1.7400 0.6300 0.0000 C 0 0 0 0 0 0 1.4400 1.5900 0.0000 C 0 0 0 0 0 0 0.4400 1.5800 0.0000 C 0 0 0 0 0 0 0.1300 0.6400 0.0000 C 0 0 0 0 0 0 -0.7500 0.1500 0.0000 C 0 0 0 0 0 0 -0.8800 -0.8500 0.0000 S 0 0 0 0 0 0 -1.8800 -1.0400 0.0000 C 0 0 0 0 0 0 -2.3600 -0.1500 0.0000 C 0 0 0 0 0 0 -1.6900 0.5900 0.0000 C 0 0 0 0 0 0 -0.1500 2.3800 0.0000 C 0 0 0 0 0 0 -1.1400 2.3500 0.0000 C 0 0 0 0 0 0 -1.6900 1.5200 0.0000 S 0 0 0 0 0 0 -2.6500 1.7900 0.0000 C 0 0 0 0 0 0 -2.6900 2.7900 0.0000 C 0 0 0 0 0 0 -1.7700 3.1400 0.0000 C 0 0 0 0 0 0 0.2500 3.2900 0.0000 O 0 0 0 0 0 0 2.0200 2.3900 0.0000 O 0 0 0 0 0 0 2.6900 0.3200 0.0000 O 0 0 0 0 0 0 0.9400 -0.9500 0.0000 C 0 0 0 0 0 0 1.7500 -1.5300 0.0000 N 0 0 0 0 0 0 1.4300 -2.4900 0.0000 O 0 0 0 0 0 0 0.4400 -2.4900 0.0000 C 0 0 0 0 0 0 0.1300 -1.5300 0.0000 C 0 0 0 0 0 0 -0.1500 -3.2900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 1 0 2 3 1 0 2 19 2 0 3 4 2 0 3 18 1 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 17 2 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 15 16 1 0 20 21 2 0 20 24 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 M END > (9905) ST096535 > (9905) C17H12N2O4S2 > (9905) 372.425354003906 > (9905) > (9905) 124 > (9905) A > (9905) 10 > (9905) MyriaScreenII > (9905) http://myriascreen.com/ > (9905) N1(C(C(O)=C(C1c1sccc1)C(c1sccc1)=O)=O)c1noc(c1)C > (9905) 3-hydroxy-1-(5-methylisoxazol-3-yl)-5-(2-thienyl)-4-(2-thienylcarbonyl)-3-pyrr olin-2-one > (9905) 6 > (9905) 4 > (9905) 4 > (9905) -4.34031200408936 > (9905) 2.71440601348877 > (9905) 4 > (9905) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 28 0 0 0 0 0 0 0 0999 V2000 -0.4900 1.4600 0.0000 C 0 0 0 0 0 0 0.5000 1.3900 0.0000 N 0 0 0 0 0 0 0.7400 0.4200 0.0000 C 0 0 0 0 0 0 -0.1000 -0.1100 0.0000 O 0 0 0 0 0 0 -0.8700 0.5300 0.0000 C 0 0 0 0 0 0 -1.8600 0.3000 0.0000 N 0 0 0 0 0 0 -2.5400 1.0300 0.0000 C 0 0 0 0 0 0 -3.5100 0.8100 0.0000 C 0 0 0 0 0 0 -4.1800 1.5400 0.0000 N 0 0 0 0 0 0 -3.8900 2.5000 0.0000 C 0 0 0 0 0 0 -4.5700 3.2300 0.0000 C 0 0 0 0 0 0 -5.5400 3.0000 0.0000 C 0 0 0 0 0 0 -5.8300 2.0600 0.0000 C 0 0 0 0 0 0 -5.1600 1.3200 0.0000 C 0 0 0 0 0 0 1.6900 0.0800 0.0000 C 0 0 0 0 0 0 2.4500 0.7200 0.0000 C 0 0 0 0 0 0 3.3900 0.3800 0.0000 C 0 0 0 0 0 0 3.5600 -0.5900 0.0000 C 0 0 0 0 0 0 2.7900 -1.2400 0.0000 C 0 0 0 0 0 0 1.8600 -0.9100 0.0000 C 0 0 0 0 0 0 4.5200 -0.9300 0.0000 C 0 0 0 0 0 0 4.7100 -1.9200 0.0000 C 0 0 0 0 0 0 5.6400 -2.2600 0.0000 C 0 0 0 0 0 0 5.8300 -3.2300 0.0000 C 0 0 0 0 0 0 -1.0100 2.3200 0.0000 C 0 0 0 0 0 0 -1.5400 3.1900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 25 1 0 2 3 2 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 22 1 0 22 23 1 0 23 24 1 0 25 26 3 0 M END > (9906) ST096542 > (9906) C21H34N4O > (9906) 358.527313232422 > (9906) > (9906) 124 > (9906) B > (9906) 10 > (9906) MyriaScreenII > (9906) http://myriascreen.com/ > (9906) c1(nc(C2CCC(CC2)CCCC)oc1NCCN1CCCCC1)C#N > (9906) 2-(4-butylcyclohexyl)-5-[(2-piperidylethyl)amino]-1,3-oxazole-4-carbonitrile > (9906) 5 > (9906) 4 > (9906) 6 > (9906) -5.20817804336548 > (9906) 5.01964235305786 > (9906) 1 > (9906) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 -1.4300 0.5000 0.0000 C 0 0 0 0 0 0 -0.4500 0.4700 0.0000 N 0 0 0 0 0 0 -0.1700 -0.5000 0.0000 C 0 0 0 0 0 0 -1.0000 -1.0600 0.0000 O 0 0 0 0 0 0 -1.7700 -0.4400 0.0000 C 0 0 0 0 0 0 -2.7400 -0.7100 0.0000 N 0 0 0 0 0 0 -3.4600 -0.0200 0.0000 C 0 0 0 0 0 0 -4.4300 -0.2900 0.0000 C 0 0 0 0 0 0 -4.7900 -1.2200 0.0000 O 0 0 0 0 0 0 -5.7900 -1.1700 0.0000 C 0 0 0 0 0 0 -6.0500 -0.2000 0.0000 C 0 0 0 0 0 0 -5.2300 0.3500 0.0000 C 0 0 0 0 0 0 0.7800 -0.8400 0.0000 C 0 0 0 0 0 0 1.5300 -0.1900 0.0000 C 0 0 0 0 0 0 2.4600 -0.5200 0.0000 C 0 0 0 0 0 0 2.6400 -1.5000 0.0000 C 0 0 0 0 0 0 1.8800 -2.1500 0.0000 C 0 0 0 0 0 0 0.9500 -1.8200 0.0000 C 0 0 0 0 0 0 3.5800 -1.8400 0.0000 C 0 0 0 0 0 0 4.3500 -1.1900 0.0000 C 0 0 0 0 0 0 5.2900 -1.5300 0.0000 C 0 0 0 0 0 0 6.0500 -0.8800 0.0000 C 0 0 0 0 0 0 -2.0000 1.3100 0.0000 C 0 0 0 0 0 0 -2.5700 2.1500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 23 1 0 2 3 2 0 3 4 1 0 3 13 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 19 1 0 17 18 1 0 19 20 1 0 20 21 1 0 21 22 1 0 23 24 3 0 M END > (9907) ST096543 > (9907) C19H25N3O2 > (9907) 327.426513671875 > (9907) > (9907) 124 > (9907) C > (9907) 10 > (9907) MyriaScreenII > (9907) http://myriascreen.com/ > (9907) c1(nc(C2CCC(CC2)CCCC)oc1NCc1occc1)C#N > (9907) 2-(4-butylcyclohexyl)-5-[(2-furylmethyl)amino]-1,3-oxazole-4-carbonitrile > (9907) 5 > (9907) 4 > (9907) 6 > (9907) -4.96838665008545 > (9907) 5.0116400718689 > (9907) 2 > (9907) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 -0.4700 0.8200 0.0000 N 0 0 0 0 0 0 0.1400 0.0000 0.0000 C 0 0 0 0 0 0 -0.4400 -0.8100 0.0000 O 0 0 0 0 0 0 -1.4000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.4000 0.5000 0.0000 C 0 0 0 0 0 0 -2.2700 1.0000 0.0000 C 0 0 0 0 0 0 -3.1300 0.5000 0.0000 C 0 0 0 0 0 0 -3.1300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.2700 -1.0000 0.0000 C 0 0 0 0 0 0 1.1400 0.0100 0.0000 C 0 0 0 0 0 0 1.6400 -0.8500 0.0000 C 0 0 0 0 0 0 2.6300 -0.8500 0.0000 C 0 0 0 0 0 0 3.1300 0.0100 0.0000 N 0 0 0 0 0 0 2.6300 0.8800 0.0000 C 0 0 0 0 0 0 1.6300 0.8800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (9908) ST096545 > (9908) C12H14N2O > (9908) 202.256042480469 > (9908) > (9908) 124 > (9908) D > (9908) 10 > (9908) MyriaScreenII > (9908) http://myriascreen.com/ > (9908) n1c(oc2c1cccc2)C1CCNCC1 > (9908) 2-(4-piperidyl)benzoxazole > (9908) 3 > (9908) 4 > (9908) 1 > (9908) -3.66470241546631 > (9908) 2.49892210960388 > (9908) 1 > (9908) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 0.1400 -0.4000 0.0000 C 0 0 0 0 0 0 1.1400 -0.4000 0.0000 C 0 0 0 0 0 0 1.4400 -1.3600 0.0000 N 0 0 0 0 0 0 0.6400 -1.9500 0.0000 O 0 0 0 0 0 0 -0.1800 -1.3500 0.0000 N 0 0 0 0 0 0 1.7400 0.4100 0.0000 N 0 0 0 0 0 0 -0.4500 0.4100 0.0000 C 0 0 0 0 0 0 -1.4400 0.4100 0.0000 S 0 0 0 0 0 0 -1.7400 1.3600 0.0000 C 0 0 0 0 0 0 -0.9300 1.9500 0.0000 C 0 0 0 0 0 0 -0.1300 1.3600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 7 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 M END > (9909) ST096550 > (9909) C6H5N3OS > (9909) 167.191314697266 > (9909) > (9909) 124 > (9909) E > (9909) 10 > (9909) MyriaScreenII > (9909) http://myriascreen.com/ > (9909) c1(c(non1)N)c1sccc1 > (9909) 4-(2-thienyl)-1,2,5-oxadiazole-3-ylamine > (9909) 4 > (9909) 4 > (9909) 1 > (9909) -2.98683571815491 > (9909) 1.63542175292969 > (9909) 1 > (9909) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 -0.4700 0.8200 0.0000 N 0 0 0 0 0 0 0.1400 0.0000 0.0000 C 0 0 0 0 0 0 -0.4400 -0.8100 0.0000 S 0 0 0 0 0 0 -1.4000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.4000 0.5000 0.0000 C 0 0 0 0 0 0 -2.2700 1.0000 0.0000 C 0 0 0 0 0 0 -3.1300 0.5000 0.0000 C 0 0 0 0 0 0 -3.1300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.2700 -1.0000 0.0000 C 0 0 0 0 0 0 1.1400 0.0000 0.0000 C 0 0 0 0 0 0 1.6400 -0.8600 0.0000 C 0 0 0 0 0 0 2.6300 -0.8600 0.0000 C 0 0 0 0 0 0 3.1300 0.0100 0.0000 N 0 0 0 0 0 0 2.6300 0.8800 0.0000 C 0 0 0 0 0 0 1.6300 0.8800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (9910) ST096555 > (9910) C12H14N2S > (9910) 218.322647094727 > (9910) > (9910) 124 > (9910) F > (9910) 10 > (9910) MyriaScreenII > (9910) http://myriascreen.com/ > (9910) n1c(sc2c1cccc2)C1CCNCC1 > (9910) 2-(4-piperidyl)benzothiazole > (9910) 2 > (9910) 4 > (9910) 1 > (9910) -3.94056963920593 > (9910) 3.12028932571411 > (9910) 0 > (9910) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 -0.4700 0.8200 0.0000 N 0 0 0 0 0 0 0.1400 0.0000 0.0000 C 0 0 0 0 0 0 -0.4400 -0.8100 0.0000 N 0 0 0 0 0 0 -1.4000 -0.5000 0.0000 C 0 0 0 0 0 0 -1.4000 0.5000 0.0000 C 0 0 0 0 0 0 -2.2700 1.0000 0.0000 C 0 0 0 0 0 0 -3.1300 0.5000 0.0000 C 0 0 0 0 0 0 -3.1300 -0.5000 0.0000 C 0 0 0 0 0 0 -2.2700 -1.0000 0.0000 C 0 0 0 0 0 0 1.1400 0.0000 0.0000 C 0 0 0 0 0 0 1.6400 -0.8600 0.0000 C 0 0 0 0 0 0 2.6300 -0.8600 0.0000 C 0 0 0 0 0 0 3.1300 0.0100 0.0000 N 0 0 0 0 0 0 2.6300 0.8700 0.0000 C 0 0 0 0 0 0 1.6300 0.8700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (9911) ST096556 > (9911) C12H15N3 > (9911) 201.27131652832 > (9911) > (9911) 124 > (9911) G > (9911) 10 > (9911) MyriaScreenII > (9911) http://myriascreen.com/ > (9911) n1c([nH]c2c1cccc2)C1CCNCC1 > (9911) 2-(4-piperidyl)benzimidazole > (9911) 3 > (9911) 4 > (9911) 0 > (9911) -3.66825819015503 > (9911) 2.69591975212097 > (9911) 0 > (9911) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 0.1400 0.0000 0.0000 C 0 0 0 0 0 0 -0.4600 0.8200 0.0000 N 0 0 0 0 0 0 -1.4000 0.5000 0.0000 C 0 0 0 0 0 0 -1.4000 -0.5000 0.0000 C 0 0 0 0 0 0 -0.4400 -0.8100 0.0000 N 0 0 0 0 0 0 -2.2700 -1.0000 0.0000 C 0 0 0 0 0 0 -3.1300 -0.5000 0.0000 C 0 0 0 0 0 0 -3.1300 0.5000 0.0000 C 0 0 0 0 0 0 -2.2700 1.0000 0.0000 C 0 0 0 0 0 0 1.1400 0.0100 0.0000 C 0 0 0 0 0 0 1.6400 -0.8600 0.0000 C 0 0 0 0 0 0 2.6300 -0.8600 0.0000 N 0 0 0 0 0 0 3.1300 0.0100 0.0000 C 0 0 0 0 0 0 2.6300 0.8800 0.0000 C 0 0 0 0 0 0 1.6300 0.8800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 9 2 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > (9912) ST096559 > (9912) C12H15N3 > (9912) 201.27131652832 > (9912) > (9912) 124 > (9912) H > (9912) 10 > (9912) MyriaScreenII > (9912) http://myriascreen.com/ > (9912) c1(nc2ccccc2[nH]1)C1CNCCC1 > (9912) 2-(3-piperidyl)benzimidazole > (9912) 3 > (9912) 4 > (9912) 0 > (9912) -3.66826629638672 > (9912) 2.69592785835266 > (9912) 0 > (9912) 2 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -1.1100 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8100 -1.4900 0.0000 C 0 0 0 0 0 0 -1.6100 -2.0700 0.0000 O 0 0 0 0 0 0 -2.4200 -1.4600 0.0000 N 0 0 0 0 0 0 -2.1000 -0.5100 0.0000 C 0 0 0 0 0 0 -2.6100 0.3400 0.0000 C 0 0 0 0 0 0 -2.1100 1.1900 0.0000 C 0 0 0 0 0 0 -1.1100 1.2000 0.0000 C 0 0 0 0 0 0 -0.6200 0.3400 0.0000 C 0 0 0 0 0 0 -0.6100 2.0700 0.0000 C 0 0 0 0 0 0 0.1500 -1.8000 0.0000 N 0 0 0 0 0 0 0.9000 -1.1300 0.0000 C 0 0 0 0 0 0 0.7000 -0.1500 0.0000 O 0 0 0 0 0 0 1.8600 -1.4400 0.0000 C 0 0 0 0 0 0 2.6100 -0.7700 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 M END > (9913) ST096564 > (9913) C11H16N2O2 > (9913) 208.260314941406 > (9913) > (9913) 124 > (9913) A > (9913) 11 > (9913) MyriaScreenII > (9913) http://myriascreen.com/ > (9913) c12c(onc1CCC(C2)C)NC(=O)CC > (9913) N-(5-methyl-4,5,6,7-tetrahydrobenzo[1,2-c]isoxazol-3-yl)propanamide > (9913) 4 > (9913) 4 > (9913) 1 > (9913) -3.48742699623108 > (9913) 2.17245364189148 > (9913) 2 > (9913) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 0.0300 -0.4900 0.0000 C 0 0 0 0 0 0 0.0300 0.5100 0.0000 C 0 0 0 0 0 0 0.9600 0.8100 0.0000 N 0 0 0 0 0 0 1.5700 -0.0100 0.0000 C 0 0 0 0 0 0 0.9800 -0.8100 0.0000 S 0 0 0 0 0 0 2.5700 0.0000 0.0000 N 0 0 0 0 0 0 -0.8400 1.0100 0.0000 C 0 0 0 0 0 0 -1.7000 0.5100 0.0000 C 0 0 0 0 0 0 -1.7000 -0.5100 0.0000 N 0 0 0 0 0 0 -0.8400 -1.0000 0.0000 C 0 0 0 0 0 0 -2.5700 -1.0100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 10 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 4 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 M END > (9914) ST096568 > (9914) C7H11N3S > (9914) 169.250564575195 > (9914) > (9914) 124 > (9914) B > (9914) 11 > (9914) MyriaScreenII > (9914) http://myriascreen.com/ > (9914) c12c(nc(s1)N)CCN(C2)C > (9914) 5-methyl-4,5,6,7-tetrahydro-1,3-thiazolo[5,4-c]pyridine-2-ylamine > (9914) 3 > (9914) 4 > (9914) 0 > (9914) -2.8302915096283 > (9914) 0.806258380413055 > (9914) 0 > (9914) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 22 0 0 0 0 0 0 0 0999 V2000 -1.2900 -0.3900 0.0000 C 0 0 0 0 0 0 -2.1700 -0.9000 0.0000 C 0 0 0 0 0 0 -2.9000 -0.2400 0.0000 S 0 0 0 0 0 0 -2.4900 0.6800 0.0000 C 0 0 0 0 0 0 -1.4900 0.5700 0.0000 C 0 0 0 0 0 0 -0.9100 1.3800 0.0000 C 0 0 0 0 0 0 -1.3100 2.2900 0.0000 C 0 0 0 0 0 0 -2.3000 2.3900 0.0000 C 0 0 0 0 0 0 -2.8900 1.5900 0.0000 C 0 0 0 0 0 0 -2.1700 -1.8900 0.0000 N 0 0 0 0 0 0 -1.3100 -2.3900 0.0000 C 0 0 0 0 0 0 -0.4300 -1.8900 0.0000 N 0 0 0 0 0 0 -0.4200 -0.8800 0.0000 C 0 0 0 0 0 0 0.4400 -0.3900 0.0000 N 0 0 0 0 0 0 1.3200 -0.8900 0.0000 C 0 0 0 0 0 0 1.4200 -1.8900 0.0000 C 0 0 0 0 0 0 2.4000 -2.1100 0.0000 C 0 0 0 0 0 0 2.9000 -1.2400 0.0000 C 0 0 0 0 0 0 2.2400 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 19 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > (9915) ST096570 > (9915) C15H19N3S > (9915) 273.402069091797 > (9915) > (9915) 124 > (9915) C > (9915) 11 > (9915) MyriaScreenII > (9915) http://myriascreen.com/ > (9915) c12c(sc3c2CCCC3)ncnc1NC1CCCC1 > (9915) cyclopentyl-5,6,7,8-tetrahydrobenzo[b]thiopheno[3,2-e]pyrimidin-4-ylamine > (9915) 3 > (9915) 4 > (9915) 1 > (9915) -4.48924875259399 > (9915) 4.07844591140747 > (9915) 0 > (9915) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 24 0 0 0 0 0 0 0 0999 V2000 -2.6700 -0.9000 0.0000 C 0 0 0 0 0 0 -1.7900 -0.3900 0.0000 C 0 0 0 0 0 0 -2.0000 0.5700 0.0000 C 0 0 0 0 0 0 -3.0000 0.6800 0.0000 C 0 0 0 0 0 0 -3.4100 -0.2300 0.0000 S 0 0 0 0 0 0 -3.4100 1.5900 0.0000 C 0 0 0 0 0 0 -2.8200 2.4000 0.0000 C 0 0 0 0 0 0 -1.8200 2.2900 0.0000 C 0 0 0 0 0 0 -1.4200 1.3800 0.0000 C 0 0 0 0 0 0 -0.9300 -0.8900 0.0000 C 0 0 0 0 0 0 -0.9400 -1.8900 0.0000 N 0 0 0 0 0 0 -1.8100 -2.4000 0.0000 C 0 0 0 0 0 0 -2.6700 -1.8900 0.0000 N 0 0 0 0 0 0 -0.0500 -0.3800 0.0000 N 0 0 0 0 0 0 0.8200 -0.8900 0.0000 C 0 0 0 0 0 0 1.6900 -0.3900 0.0000 C 0 0 0 0 0 0 2.5400 -0.8900 0.0000 C 0 0 0 0 0 0 3.4100 -0.4100 0.0000 C 0 0 0 0 0 0 3.4100 0.5900 0.0000 N 0 0 0 0 0 0 2.5400 1.1000 0.0000 C 0 0 0 0 0 0 1.6800 0.6000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (9916) ST096571 > (9916) C16H16N4S > (9916) 296.39599609375 > (9916) > (9916) 124 > (9916) D > (9916) 11 > (9916) MyriaScreenII > (9916) http://myriascreen.com/ > (9916) c12c(c3CCCCc3s1)c(NCc1ccncc1)ncn2 > (9916) (4-pyridylmethyl)-5,6,7,8-tetrahydrobenzo[b]thiopheno[3,2-e]pyrimidin-4-ylamin e > (9916) 4 > (9916) 4 > (9916) 1 > (9916) -4.45478487014771 > (9916) 3.59253787994385 > (9916) 0 > (9916) 1 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.8600 -0.0300 0.0000 C 0 0 0 0 0 0 -2.7300 -0.5400 0.0000 C 0 0 0 0 0 0 -3.4800 0.1200 0.0000 S 0 0 0 0 0 0 -3.0600 1.0400 0.0000 C 0 0 0 0 0 0 -2.0600 0.9300 0.0000 C 0 0 0 0 0 0 -1.4900 1.7300 0.0000 C 0 0 0 0 0 0 -1.8800 2.6500 0.0000 C 0 0 0 0 0 0 -2.8700 2.7500 0.0000 C 0 0 0 0 0 0 -3.4600 1.9400 0.0000 C 0 0 0 0 0 0 -2.7300 -1.5400 0.0000 N 0 0 0 0 0 0 -1.8800 -2.0400 0.0000 C 0 0 0 0 0 0 -1.0000 -1.5400 0.0000 N 0 0 0 0 0 0 -0.9900 -0.5300 0.0000 C 0 0 0 0 0 0 -0.1300 -0.0300 0.0000 N 0 0 0 0 0 0 0.7500 -0.5300 0.0000 C 0 0 0 0 0 0 0.7500 -1.5400 0.0000 C 0 0 0 0 0 0 1.6100 -2.0500 0.0000 C 0 0 0 0 0 0 2.4800 -1.5500 0.0000 N 0 0 0 0 0 0 2.4900 -0.5400 0.0000 C 0 0 0 0 0 0 1.6200 -0.0300 0.0000 C 0 0 0 0 0 0 2.7500 0.4200 0.0000 C 0 0 0 0 0 0 3.4800 -0.5400 0.0000 C 0 0 0 0 0 0 0.9000 -2.7500 0.0000 C 0 0 0 0 0 0 2.3100 -2.7500 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 17 23 1 0 17 24 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 M END > (9917) ST096572 > (9917) C19H28N4S > (9917) 344.524291992188 > (9917) > (9917) 124 > (9917) E > (9917) 11 > (9917) MyriaScreenII > (9917) http://myriascreen.com/ > (9917) c12c(sc3c2CCCC3)ncnc1NC1CC(C)(C)NC(C1)(C)C > (9917) 5,6,7,8-tetrahydrobenzo[b]thiopheno[3,2-e]pyrimidin-4-yl(2,2,6,6-tetramethyl(4 -piperidyl))amine > (9917) 4 > (9917) 4 > (9917) 1 > (9917) -4.88240480422974 > (9917) 4.34082698822021 > (9917) 0 > (9917) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 12 0 0 0 0 0 0 0 0999 V2000 0.9700 0.8100 0.0000 N 0 0 0 0 0 0 1.5700 0.0000 0.0000 C 0 0 0 0 0 0 0.9800 -0.8100 0.0000 S 0 0 0 0 0 0 0.0400 -0.5000 0.0000 C 0 0 0 0 0 0 0.0400 0.5000 0.0000 C 0 0 0 0 0 0 -0.8400 1.0100 0.0000 C 0 0 0 0 0 0 -1.7000 0.5000 0.0000 C 0 0 0 0 0 0 -1.7000 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8400 -1.0000 0.0000 C 0 0 0 0 0 0 -2.5700 -1.0100 0.0000 C 0 0 0 0 0 0 2.5700 0.0000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 M END > (9918) ST096574 > (9918) C8H12N2S > (9918) 168.262756347656 > (9918) > (9918) 124 > (9918) F > (9918) 11 > (9918) MyriaScreenII > (9918) http://myriascreen.com/ > (9918) n1c(sc2c1CCC(C)C2)N > (9918) 6-methyl-4,5,6,7-tetrahydrobenzothiazole-2-ylamine > (9918) 2 > (9918) 4 > (9918) 0 > (9918) -3.44428205490112 > (9918) 2.86072897911072 > (9918) 0 > (9918) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8400 -0.2900 0.0000 S 0 0 0 0 0 0 -0.0400 0.3100 0.0000 C 0 0 0 0 0 0 -0.3700 1.2600 0.0000 N 0 0 0 0 0 0 -1.3600 1.2400 0.0000 N 0 0 0 0 0 0 -1.6500 0.2900 0.0000 C 0 0 0 0 0 0 -2.6100 -0.0300 0.0000 N 0 0 0 0 0 0 0.9200 0.0100 0.0000 C 0 0 0 0 0 0 1.1400 -0.9600 0.0000 C 0 0 0 0 0 0 2.1000 -1.2600 0.0000 C 0 0 0 0 0 0 1.6500 0.6900 0.0000 C 0 0 0 0 0 0 2.6100 0.4000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 M END > (9919) ST096576 > (9919) C7H13N3S > (9919) 171.26643371582 > (9919) > (9919) 124 > (9919) G > (9919) 11 > (9919) MyriaScreenII > (9919) http://myriascreen.com/ > (9919) s1c(nnc1N)C(CC)CC > (9919) 5-(ethylpropyl)-1,3,4-thiadiazole-2-ylamine > (9919) 3 > (9919) 4 > (9919) 3 > (9919) -3.23615884780884 > (9919) 2.15736246109009 > (9919) 0 > (9919) 2 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 0.6900 0.3200 0.0000 C 0 0 0 0 0 0 1.6800 0.3100 0.0000 N 0 0 0 0 0 0 1.9700 -0.6600 0.0000 C 0 0 0 0 0 0 1.1400 -1.2200 0.0000 O 0 0 0 0 0 0 0.3600 -0.6000 0.0000 C 0 0 0 0 0 0 -0.6100 -0.8900 0.0000 N 0 0 0 0 0 0 -1.3200 -0.1900 0.0000 C 0 0 0 0 0 0 -2.2900 -0.4700 0.0000 C 0 0 0 0 0 0 -2.6300 -1.4100 0.0000 O 0 0 0 0 0 0 -3.6400 -1.3600 0.0000 C 0 0 0 0 0 0 -3.9100 -0.4000 0.0000 C 0 0 0 0 0 0 -3.0900 0.1600 0.0000 C 0 0 0 0 0 0 2.9100 -1.0000 0.0000 C 0 0 0 0 0 0 3.0900 -1.9800 0.0000 C 0 0 0 0 0 0 3.9100 -1.0000 0.0000 C 0 0 0 0 0 0 3.6600 -0.3500 0.0000 C 0 0 0 0 0 0 0.1300 1.1500 0.0000 C 0 0 0 0 0 0 -0.4200 1.9900 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 17 1 0 2 3 2 0 3 4 1 0 3 13 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 14 1 0 13 15 1 0 13 16 1 0 17 18 3 0 M END > (9920) ST096581 > (9920) C13H15N3O2 > (9920) 245.281112670898 > (9920) > (9920) 124 > (9920) H > (9920) 11 > (9920) MyriaScreenII > (9920) http://myriascreen.com/ > (9920) c1(nc(C(C)(C)C)oc1NCc1occc1)C#N > (9920) 2-(tert-butyl)-5-[(2-furylmethyl)amino]-1,3-oxazole-4-carbonitrile > (9920) 5 > (9920) 4 > (9920) 2 > (9920) -3.67922616004944 > (9920) 2.23825788497925 > (9920) 2 > (9920) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 21 0 0 0 0 0 0 0 0999 V2000 -0.7700 -0.2100 0.0000 C 0 0 0 0 0 0 -0.0100 -0.6800 0.0000 C 0 0 0 0 0 0 0.7600 -0.2400 0.0000 C 0 0 0 0 0 0 0.7700 0.6400 0.0000 C 0 0 0 0 0 0 0.0100 1.0900 0.0000 C 0 0 0 0 0 0 -0.7600 0.6700 0.0000 C 0 0 0 0 0 0 -1.5100 1.1200 0.0000 C 0 0 0 0 0 0 -2.2900 0.7000 0.0000 C 0 0 0 0 0 0 -2.3100 -0.1900 0.0000 C 0 0 0 0 0 0 -1.5500 -0.6500 0.0000 C 0 0 0 0 0 0 0.0200 1.9800 0.0000 C 0 0 0 0 0 0 0.8000 -1.2400 0.0000 C 0 0 0 0 0 0 -0.0200 -1.5600 0.0000 C 0 0 0 0 0 0 0.3400 -2.3400 0.0000 O 0 0 0 0 0 0 1.5500 1.0800 0.0000 C 0 0 0 0 0 0 2.3100 0.6200 0.0000 C 0 0 0 0 0 0 2.2900 -0.2600 0.0000 C 0 0 0 0 0 0 1.5200 -0.7000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 1 0 2 13 1 0 3 4 2 0 3 18 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 11 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > (9921) S864099 > (9921) C17H16O > (9921) 236.313446044922 > (9921) > (9921) 125 > (9921) A > (9921) 2 > (9921) MyriaScreenII > (9921) http://myriascreen.com/ > (9921) c12C3c4c(C(c1cccc2)CCC3O)cccc4 > (9921) tetracyclo[6.6.3.0<2,7>.0<9,14>]heptadeca-2(7),3,5,9(14),10,12-hexaen-15-ol > (9921) 1 > (9921) 4 > (9921) 1 > (9921) -4.49404191970825 > (9921) 4.62417268753052 > (9921) 1 > (9921) 1 $$$$ 12131116032D http://www.chemnavigator.com 32 35 0 0 0 0 0 0 0 0999 V2000 8.3600 15.9100 0.0000 C 0 0 0 0 0 0 9.1900 15.9500 0.0000 S 0 0 0 0 0 0 8.4000 14.9800 0.0000 O 0 0 0 0 0 0 8.0000 14.2000 0.0000 C 0 0 0 0 0 0 7.0800 14.1500 0.0000 C 0 0 0 0 0 0 6.6400 13.3000 0.0000 C 0 0 0 0 0 0 7.1700 12.5000 0.0000 C 0 0 0 0 0 0 6.7300 11.6500 0.0000 C 0 0 0 0 0 0 5.7800 11.5800 0.0000 C 0 0 0 0 0 0 5.2800 12.4100 0.0000 C 0 0 0 0 0 0 5.6900 13.2400 0.0000 C 0 0 0 0 0 0 5.3700 10.7600 0.0000 C 0 0 0 0 0 0 5.8800 9.9800 0.0000 C 0 0 0 0 0 0 6.8100 10.0300 0.0000 C 0 0 0 0 0 0 7.2400 10.8800 0.0000 C 0 0 0 0 0 0 5.3500 8.9100 0.0000 C 0 0 0 0 0 0 4.1200 8.8500 0.0000 C 0 0 0 0 0 0 3.6200 9.6000 0.0000 C 0 0 0 0 0 0 5.8500 8.1600 0.0000 C 0 0 0 0 0 0 5.4100 7.3100 0.0000 C 0 0 0 0 0 0 4.7000 6.6100 0.0000 C 0 0 0 0 0 0 4.4300 5.7900 0.0000 C 0 0 0 0 0 0 4.1000 4.8100 0.0000 C 0 0 0 0 0 0 3.3800 5.0300 0.0000 C 0 0 0 0 0 0 4.4700 4.1300 0.0000 C 0 0 0 0 0 0 7.3300 8.3800 0.0000 C 0 0 0 0 0 0 6.3200 9.3100 0.0000 C 0 0 0 0 0 0 8.1200 12.5700 0.0000 C 0 0 0 0 0 0 8.5300 13.4000 0.0000 C 0 0 0 0 0 0 7.5700 11.8900 0.0000 C 0 0 0 0 0 0 7.9200 16.9000 0.0000 S 0 0 0 0 0 0 6.6400 17.5800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 31 1 0 3 4 1 0 4 5 1 0 4 29 1 0 5 6 1 0 6 7 1 0 6 11 2 0 7 8 1 0 7 28 1 0 7 30 1 0 8 9 1 0 8 15 1 0 9 10 1 0 9 12 1 0 10 11 1 0 12 13 1 0 12 18 1 0 13 14 1 0 13 16 1 0 13 27 1 0 14 15 1 0 16 17 1 0 16 19 1 0 17 18 1 0 19 20 1 0 19 26 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 28 29 1 0 31 32 1 0 M END > (9922) S865567 > (9922) C29H48OS2 > (9922) 476.831512451172 > (9922) > (9922) 125 > (9922) B > (9922) 2 > (9922) MyriaScreenII > (9922) http://myriascreen.com/ > (9922) C(OC1CC2=CCC3C(C2(CC1)C)CCC1(C3CCC1C(CCCC(C)C)C)C)(=S)SC > (9922) [14-(1,5-dimethylhexyl)-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec -7-en-5-yloxy]methylthiomethane-1-thione > (9922) 1 > (9922) 3 > (9922) 8 > (9922) -8.54279232025146 > (9922) 13.7753410339355 > (9922) 1 > (9922) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -0.9400 -0.3800 0.0000 S 0 0 0 0 0 0 -0.0700 0.1000 0.0000 C 0 0 0 0 0 0 -0.0700 1.1100 0.0000 S 0 0 0 0 0 0 -0.9400 1.6000 0.0000 C 0 0 0 0 0 0 -1.8100 1.1100 0.0000 C 0 0 0 0 0 0 -1.8100 0.1000 0.0000 C 0 0 0 0 0 0 0.4800 -0.8600 0.0000 Si 0 0 0 0 0 0 0.2900 -1.6700 0.0000 C 0 0 0 0 0 0 1.5600 -1.1200 0.0000 C 0 0 0 0 0 0 0.7200 0.1000 0.0000 C 0 0 0 0 0 0 0.6100 0.8100 0.0000 C 0 0 0 0 0 0 0.3400 1.7600 0.0000 C 0 0 0 0 0 0 1.5600 1.0900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 7 1 0 2 11 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 7 9 1 0 7 10 1 0 11 12 1 0 11 13 1 0 M END > (9923) S866520 > (9923) C10H22S2Si > (9923) 234.502182006836 > (9923) > (9923) 125 > (9923) C > (9923) 2 > (9923) MyriaScreenII > (9923) http://myriascreen.com/ > (9923) S1C(SCCC1)([Si](C)(C)C)C(C)C > (9923) 2-(1,1-dimethyl-1-silaethyl)-2-(methylethyl)-1,3-dithiane > (9923) 0 > (9923) > (9923) 1 > (9923) 1 > (9923) > (9923) 0 > (9923) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 1.3500 0.0200 0.0000 C 0 0 0 0 0 0 1.2800 1.0900 0.0000 C 0 0 0 0 0 0 0.3800 1.0900 0.0000 C 0 0 0 0 0 0 0.3800 0.1900 0.0000 C 0 0 0 0 0 0 -0.6800 0.1600 0.0000 C 0 0 0 0 0 0 -0.4400 -0.7100 0.0000 C 0 0 0 0 0 0 0.4900 -1.1100 0.0000 C 0 0 0 0 0 0 0.7000 -1.9700 0.0000 C 0 0 0 0 0 0 -1.0800 -1.3500 0.0000 C 0 0 0 0 0 0 -1.9500 -1.1200 0.0000 S 0 0 0 0 0 0 -2.1800 -1.9900 0.0000 C 0 0 0 0 0 0 1.2800 1.9900 0.0000 C 0 0 0 0 0 0 2.1800 1.0900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 4 1 0 1 7 1 0 2 3 1 0 2 12 1 0 2 13 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 6 9 1 0 7 8 2 0 9 10 1 0 10 11 1 0 M END > (9924) S866741 > (9924) C12H20S > (9924) 196.356796264648 > (9924) > (9924) 125 > (9924) D > (9924) 2 > (9924) MyriaScreenII > (9924) http://myriascreen.com/ > (9924) C1(C2CC1CC(C2=C)CSC)(C)C > (9924) (6,6-dimethyl-2-methylenebicyclo[3.1.1]hept-3-yl)methylthiomethane > (9924) 0 > (9924) 4 > (9924) 2 > (9924) -4.57209253311157 > (9924) 5.34392356872559 > (9924) 0 > (9924) 0 $$$$ 12131116032D http://www.chemnavigator.com 13 13 0 0 0 0 0 0 0 0999 V2000 -1.3000 0.1700 0.0000 C 0 0 0 0 0 0 -0.9900 1.1200 0.0000 C 0 0 0 0 0 0 -1.7900 1.7000 0.0000 C 0 0 0 0 0 0 -2.6000 1.1200 0.0000 C 0 0 0 0 0 0 -2.2900 0.1700 0.0000 C 0 0 0 0 0 0 -0.0500 1.4300 0.0000 O 0 0 0 0 0 0 -0.6500 -0.7200 0.0000 C 0 0 0 0 0 0 0.3300 -0.8700 0.0000 N 0 0 0 0 0 0 0.4800 0.1000 0.0000 C 0 0 0 0 0 0 1.4600 -0.0500 0.0000 C 0 0 0 0 0 0 1.6200 0.9300 0.0000 C 0 0 0 0 0 0 2.6000 0.7800 0.0000 C 0 0 0 0 0 0 -0.8000 -1.7000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 7 1 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 1 0 7 8 1 0 7 13 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (9925) S869651 > (9925) C10H17NO2 > (9925) 183.250518798828 > (9925) > (9925) 125 > (9925) E > (9925) 2 > (9925) MyriaScreenII > (9925) http://myriascreen.com/ > (9925) C1(C(C(NCCCC)=O)CCC1)=O > (9925) N-butyl(2-oxocyclopentyl)carboxamide > (9925) 3 > (9925) 4 > (9925) 4 > (9925) -3.33922624588013 > (9925) 1.93559050559998 > (9925) 2 > (9925) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.3900 1.0100 0.0000 C 0 0 0 0 0 0 0.3900 2.0100 0.0000 C 0 0 0 0 0 0 1.2500 2.5100 0.0000 C 0 0 0 0 0 0 2.1200 2.0100 0.0000 C 0 0 0 0 0 0 2.1200 1.0100 0.0000 C 0 0 0 0 0 0 1.2500 0.5100 0.0000 C 0 0 0 0 0 0 2.9900 2.5100 0.0000 N 0 0 0 0 0 0 3.9500 2.2600 0.0000 C 0 0 0 0 0 0 3.2500 3.4800 0.0000 C 0 0 0 0 0 0 -0.4800 0.5100 0.0000 C 0 0 0 0 0 0 -0.4800 -0.4900 0.0000 N 0 0 0 0 0 0 -1.3400 -0.9800 0.0000 C 0 0 0 0 0 0 -2.2200 -0.4800 0.0000 C 0 0 0 0 0 0 -3.0800 -0.9800 0.0000 C 0 0 0 0 0 0 -3.0800 -1.9800 0.0000 C 0 0 0 0 0 0 -2.2200 -2.4900 0.0000 C 0 0 0 0 0 0 -1.3500 -1.9900 0.0000 C 0 0 0 0 0 0 -3.9500 -2.4800 0.0000 C 0 0 0 0 0 0 -3.9500 -3.4800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 10 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 8 1 0 7 9 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 18 1 0 16 17 2 0 18 19 1 0 M END > (9926) S878669 > (9926) C17H22N2 > (9926) 254.375152587891 > (9926) > (9926) 125 > (9926) F > (9926) 2 > (9926) MyriaScreenII > (9926) http://myriascreen.com/ > (9926) c1(ccc(cc1)N(C)C)CNc1ccc(cc1)CC > (9926) (4-{[(4-ethylphenyl)amino]methyl}phenyl)dimethylamine > (9926) 2 > (9926) 4 > (9926) 1 > (9926) -4.96444416046143 > (9926) 5.62018394470215 > (9926) 0 > (9926) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.3400 -0.6700 0.0000 N 0 0 0 0 0 0 -0.4900 -0.1700 0.0000 C 0 0 0 0 0 0 0.2700 -0.6800 0.0000 C 0 0 0 0 0 0 1.9600 -0.6800 0.0000 C 0 0 0 0 0 0 1.9600 -1.5500 0.0000 N 0 0 0 0 0 0 1.1500 -2.0200 0.0000 O 0 0 0 0 0 0 0.2700 -1.5200 0.0000 C 0 0 0 0 0 0 -0.9700 -2.0800 0.0000 C 0 0 0 0 0 0 2.4000 -0.2400 0.0000 C 0 0 0 0 0 0 3.7100 -0.2400 0.0000 C 0 0 0 0 0 0 -0.4900 0.7100 0.0000 C 0 0 0 0 0 0 -2.1800 0.7100 0.0000 C 0 0 0 0 0 0 -2.1800 -0.1700 0.0000 C 0 0 0 0 0 0 -2.9600 -0.6300 0.0000 C 0 0 0 0 0 0 -3.7100 -0.1700 0.0000 C 0 0 0 0 0 0 -3.7100 0.7100 0.0000 C 0 0 0 0 0 0 -2.9600 1.1800 0.0000 C 0 0 0 0 0 0 -0.0200 1.1800 0.0000 C 0 0 0 0 0 0 1.2900 0.8000 0.0000 C 0 0 0 0 0 0 2.6000 1.1800 0.0000 N 0 0 0 0 0 0 3.5000 1.1800 0.0000 C 0 0 0 0 0 0 2.6000 2.0800 0.0000 C 0 0 0 0 0 0 -0.0200 2.0800 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 7 2 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 11 12 1 0 11 18 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 20 22 1 0 M END > (9927) S879754 > (9927) C18H23N3O2 > (9927) 313.399627685547 > (9927) > (9927) 125 > (9927) G > (9927) 2 > (9927) MyriaScreenII > (9927) http://myriascreen.com/ > (9927) [nH]1c(c2c(onc2CC)C)c(c2c1cccc2)C(CN(C)C)O > (9927) 2-(dimethylamino)-1-[2-(3-ethyl-5-methylisoxazol-4-yl)indol-3-yl]ethan-1-ol > (9927) 5 > (9927) 4 > (9927) 5 > (9927) -4.504234790802 > (9927) 3.5009126663208 > (9927) 2 > (9927) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 2.2700 0.1900 0.0000 N 0 0 0 0 0 0 2.6200 -0.4500 0.0000 C 0 0 0 0 0 0 3.3600 -0.4500 0.0000 C 0 0 0 0 0 0 3.7000 0.1900 0.0000 O 0 0 0 0 0 0 3.3600 0.8300 0.0000 C 0 0 0 0 0 0 2.6200 0.8300 0.0000 C 0 0 0 0 0 0 1.5000 0.8100 0.0000 C 0 0 0 0 0 0 0.5900 0.2400 0.0000 C 0 0 0 0 0 0 -0.4800 0.5500 0.0000 C 0 0 0 0 0 0 -1.5500 -0.0600 0.0000 C 0 0 0 0 0 0 -2.6200 0.2400 0.0000 C 0 0 0 0 0 0 -3.5300 0.8100 0.0000 C 0 0 0 0 0 0 -1.1500 0.5900 0.0000 O 0 0 0 0 0 0 1.6600 -0.8300 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 7 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 8 9 2 0 8 14 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 M END > (9928) S880507 > (9928) C11H21NO2 > (9928) 199.293273925781 > (9928) > (9928) 125 > (9928) H > (9928) 2 > (9928) MyriaScreenII > (9928) http://myriascreen.com/ > (9928) N1(CCOCC1)C\C(=C\CC(C)O)C > (9928) (4E)-5-methyl-6-morpholin-4-ylhex-4-en-2-ol > (9928) 3 > (9928) 4 > (9928) 4 > (9928) -3.23434352874756 > (9928) 1.04030585289001 > (9928) 2 > (9928) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.3000 -0.7400 0.0000 N 0 0 0 0 0 0 -2.1200 -0.2700 0.0000 C 0 0 0 0 0 0 -2.1200 0.6500 0.0000 C 0 0 0 0 0 0 -0.4400 0.6500 0.0000 C 0 0 0 0 0 0 0.0000 1.0900 0.0000 C 0 0 0 0 0 0 0.0000 1.8800 0.0000 O 0 0 0 0 0 0 0.9200 0.7100 0.0000 C 0 0 0 0 0 0 2.2500 1.0900 0.0000 N 0 0 0 0 0 0 3.5800 1.0900 0.0000 C 0 0 0 0 0 0 2.2500 2.0100 0.0000 C 0 0 0 0 0 0 -0.4400 -0.2400 0.0000 C 0 0 0 0 0 0 0.1900 -0.6200 0.0000 C 0 0 0 0 0 0 1.9000 -0.6200 0.0000 C 0 0 0 0 0 0 1.9000 -1.4700 0.0000 N 0 0 0 0 0 0 1.1100 -1.9500 0.0000 O 0 0 0 0 0 0 0.1900 -1.4100 0.0000 C 0 0 0 0 0 0 -1.0800 -2.0100 0.0000 C 0 0 0 0 0 0 2.3700 -0.1400 0.0000 C 0 0 0 0 0 0 3.7000 -0.1400 0.0000 C 0 0 0 0 0 0 -2.9100 1.0900 0.0000 C 0 0 0 0 0 0 -3.7000 0.6500 0.0000 C 0 0 0 0 0 0 -3.7000 -0.2700 0.0000 C 0 0 0 0 0 0 -2.9100 -0.7400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 2 0 2 23 1 0 3 4 1 0 3 20 1 0 4 5 1 0 4 11 2 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 12 1 0 12 13 1 0 12 16 2 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 20 21 2 0 21 22 1 0 22 23 2 0 M END > (9929) S882984 > (9929) C18H21N3O2 > (9929) 311.383758544922 > (9929) > (9929) 125 > (9929) A > (9929) 3 > (9929) MyriaScreenII > (9929) http://myriascreen.com/ > (9929) [nH]1c(c(C(=O)CN(C)C)c2c1cccc2)c1c(onc1CC)C > (9929) 2-(dimethylamino)-1-[2-(3-ethyl-5-methylisoxazol-4-yl)indol-3-yl]ethan-1-one > (9929) 5 > (9929) 4 > (9929) 4 > (9929) -4.47891426086426 > (9929) 3.24138522148132 > (9929) 2 > (9929) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 14 0 0 0 0 0 0 0 0999 V2000 0.4400 0.0000 0.0000 C 0 0 0 0 0 0 0.4400 1.0000 0.0000 C 0 0 0 0 0 0 -0.4300 1.5000 0.0000 C 0 0 0 0 0 0 -1.3000 1.0000 0.0000 C 0 0 0 0 0 0 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 -0.4200 -0.5000 0.0000 C 0 0 0 0 0 0 -2.1900 1.4900 0.0000 O 0 0 0 0 0 0 1.3100 1.5000 0.0000 C 0 0 0 0 0 0 2.1800 1.0000 0.0000 C 0 0 0 0 0 0 2.1900 0.0000 0.0000 C 0 0 0 0 0 0 1.3100 -0.5000 0.0000 C 0 0 0 0 0 0 1.3000 -1.5000 0.0000 O 0 0 0 0 0 0 0.2100 -0.9200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 11 1 0 1 13 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > (9930) S885274 > (9930) C11H18O2 > (9930) 182.262725830078 > (9930) > (9930) 125 > (9930) B > (9930) 3 > (9930) MyriaScreenII > (9930) http://myriascreen.com/ > (9930) C=12C(C(CCC2)O)(CCC(C1)O)C > (9930) 1-methylbicyclo[4.4.0]dec-6-ene-2,8-diol > (9930) 2 > (9930) 4 > (9930) 2 > (9930) -3.38691449165344 > (9930) 2.2372670173645 > (9930) 2 > (9930) 2 $$$$ 12131116032D http://www.chemnavigator.com 10 10 0 0 0 0 0 0 0 0999 V2000 0.4100 -1.1700 0.0000 N 0 0 0 0 0 0 -0.4800 -0.7100 0.0000 C 0 0 0 0 0 0 -0.4800 0.3200 0.0000 C 0 0 0 0 0 0 0.4100 0.8200 0.0000 C 0 0 0 0 0 0 1.2900 0.3200 0.0000 N 0 0 0 0 0 0 1.2900 -0.7100 0.0000 C 0 0 0 0 0 0 1.9700 -1.1000 0.0000 N 0 0 0 0 0 0 0.4100 1.4200 0.0000 O 0 0 0 0 0 0 -1.2600 0.7400 0.0000 O 0 0 0 0 0 0 -1.9700 -1.4200 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 10 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 M END > (9931) S885908 > (9931) C5H7N3O2 > (9931) 141.129592895508 > (9931) > (9931) 125 > (9931) C > (9931) 3 > (9931) MyriaScreenII > (9931) http://myriascreen.com/ > (9931) n1c(c(c(nc1N)O)O)C > (9931) 2-amino-6-methylpyrimidine-4,5-diol > (9931) 5 > (9931) 4 > (9931) 2 > (9931) -1.92858588695526 > (9931) -0.851955473423004 > (9931) 2 > (9931) 4 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 0.5000 0.5000 0.0000 C 0 0 0 0 0 0 -0.5000 0.5000 0.0000 C 0 0 0 0 0 0 -0.5000 -0.5000 0.0000 C 0 0 0 0 0 0 0.5000 -0.5000 0.0000 C 0 0 0 0 0 0 1.2100 -1.2100 0.0000 O 0 0 0 0 0 0 -1.2100 -1.2100 0.0000 N 0 0 0 0 0 0 -0.9500 -2.1700 0.0000 C 0 0 0 0 0 0 -1.6700 -2.8800 0.0000 C 0 0 0 0 0 0 -1.4100 -3.8300 0.0000 C 0 0 0 0 0 0 -2.1200 -4.5400 0.0000 C 0 0 0 0 0 0 -1.2100 1.2100 0.0000 O 0 0 0 0 0 0 1.2100 1.2100 0.0000 N 0 0 0 0 0 0 0.9500 2.1700 0.0000 C 0 0 0 0 0 0 1.6700 2.8700 0.0000 C 0 0 0 0 0 0 1.4100 3.8300 0.0000 C 0 0 0 0 0 0 2.1200 4.5400 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 4 1 0 1 12 1 0 2 3 1 0 2 11 2 0 3 4 1 0 3 6 1 0 4 5 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > (9932) S887676 > (9932) C12H22N2O2 > (9932) 226.318954467773 > (9932) > (9932) 125 > (9932) D > (9932) 3 > (9932) MyriaScreenII > (9932) http://myriascreen.com/ > (9932) C1(C(C(C1=O)NCCCC)=O)NCCCC > (9932) 2,4-bis(butylamino)cyclobutane-1,3-dione > (9932) 4 > (9932) 4 > (9932) 8 > (9932) -2.79790639877319 > (9932) -0.392232805490494 > (9932) 2 > (9932) 2 $$$$ 12131116032D http://www.chemnavigator.com 32 33 0 0 0 0 0 0 0 0999 V2000 0.4300 0.2500 0.0000 C 0 0 0 0 0 0 -0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 -1.3000 0.2600 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2400 0.0000 C 0 0 0 0 0 0 -2.1700 -1.2400 0.0000 O 0 0 0 0 0 0 -1.3100 -1.7500 0.0000 C 0 0 0 0 0 0 -0.4400 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3100 -2.7500 0.0000 C 0 0 0 0 0 0 -0.6100 -3.4600 0.0000 O 0 0 0 0 0 0 0.1000 -2.7600 0.0000 C 0 0 0 0 0 0 0.8000 -3.4700 0.0000 C 0 0 0 0 0 0 -2.0200 -3.4500 0.0000 O 0 0 0 0 0 0 -3.0300 0.2600 0.0000 C 0 0 0 0 0 0 -4.0000 0.0000 0.0000 O 0 0 0 0 0 0 -3.7400 -0.9600 0.0000 C 0 0 0 0 0 0 -4.7100 -1.2200 0.0000 C 0 0 0 0 0 0 -3.2900 1.2200 0.0000 O 0 0 0 0 0 0 0.4300 1.2500 0.0000 C 0 0 0 0 0 0 1.3000 1.7600 0.0000 C 0 0 0 0 0 0 2.1700 1.2500 0.0000 O 0 0 0 0 0 0 2.1700 0.2500 0.0000 C 0 0 0 0 0 0 1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 3.0300 -0.2500 0.0000 C 0 0 0 0 0 0 4.0000 0.0100 0.0000 O 0 0 0 0 0 0 3.7400 0.9700 0.0000 C 0 0 0 0 0 0 4.7100 1.2300 0.0000 C 0 0 0 0 0 0 3.2900 -1.2100 0.0000 O 0 0 0 0 0 0 1.2900 2.7600 0.0000 C 0 0 0 0 0 0 0.5900 3.4600 0.0000 O 0 0 0 0 0 0 -0.1200 2.7500 0.0000 C 0 0 0 0 0 0 -0.8300 3.4600 0.0000 C 0 0 0 0 0 0 2.0000 3.4700 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 18 1 0 1 22 1 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 4 13 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 12 2 0 9 10 1 0 10 11 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 1 0 18 19 2 0 19 20 1 0 19 28 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 23 27 2 0 24 25 1 0 25 26 1 0 28 29 1 0 28 32 2 0 29 30 1 0 30 31 1 0 M END > (9933) S887897 > (9933) C22H24O10 > (9933) 448.426574707031 > (9933) > (9933) 125 > (9933) E > (9933) 3 > (9933) MyriaScreenII > (9933) http://myriascreen.com/ > (9933) C1(=C2/C=C(OC(=C2)C(OCC)=O)C(OCC)=O)/C=C(OC(=C1)C(OCC)=O)C(OCC)=O > (9933) ethyl 4-[2,6-bis(ethoxycarbonyl)pyran-4-ylidene]-6-(ethoxycarbonyl)pyran-2-car boxylate > (9933) 10 > (9933) 4 > (9933) 12 > (9933) -4.73555135726929 > (9933) 2.92429351806641 > (9933) 10 > (9933) 0 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.1200 0.0700 0.0000 N 0 0 0 0 0 0 -0.9700 -0.4300 0.0000 C 0 0 0 0 0 0 -0.9700 -1.4200 0.0000 C 0 0 0 0 0 0 -1.8200 -1.9100 0.0000 C 0 0 0 0 0 0 -2.6700 -1.4200 0.0000 C 0 0 0 0 0 0 -2.6800 -0.4400 0.0000 C 0 0 0 0 0 0 -1.8300 0.0600 0.0000 C 0 0 0 0 0 0 0.9700 -0.5600 0.0000 C 0 0 0 0 0 0 0.9700 -1.5500 0.0000 C 0 0 0 0 0 0 1.8200 -2.0400 0.0000 C 0 0 0 0 0 0 2.6700 -1.5400 0.0000 C 0 0 0 0 0 0 2.6800 -0.5600 0.0000 C 0 0 0 0 0 0 1.8200 -0.0600 0.0000 C 0 0 0 0 0 0 -0.1200 1.0500 0.0000 C 0 0 0 0 0 0 0.8700 1.0500 0.0000 N 0 0 0 0 0 0 0.8700 2.0400 0.0000 C 0 0 0 0 0 0 -0.8100 1.7500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 14 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 14 17 2 0 15 16 1 0 M END > (9934) S892785 > (9934) C14H26N2O > (9934) 238.373321533203 > (9934) > (9934) 125 > (9934) F > (9934) 3 > (9934) MyriaScreenII > (9934) http://myriascreen.com/ > (9934) N(C1CCCCC1)(C1CCCCC1)C(NC)=O > (9934) N,N-dicyclohexyl(methylamino)carboxamide > (9934) 3 > (9934) 4 > (9934) 2 > (9934) -4.7342677116394 > (9934) 5.47260522842407 > (9934) 1 > (9934) 1 $$$$ 12131116032D http://www.chemnavigator.com 13 15 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.2500 0.0000 N 0 0 0 0 0 0 0.8600 0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -0.2500 0.0000 C 0 0 0 0 0 0 1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 0.8600 -1.7500 0.0000 N 0 0 0 0 0 0 0.0000 -1.2500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.7500 0.0000 C 0 0 0 0 0 0 -1.7300 -1.2500 0.0000 C 0 0 0 0 0 0 -1.7300 -0.2500 0.0000 N 0 0 0 0 0 0 -0.8700 0.2500 0.0000 C 0 0 0 0 0 0 -0.8700 1.2500 0.0000 C 0 0 0 0 0 0 0.0000 1.7500 0.0000 C 0 0 0 0 0 0 0.8600 1.2500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 1 0 2 3 1 0 2 13 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (9935) S893099 > (9935) C9H18N4 > (9935) 182.26887512207 > (9935) > (9935) 125 > (9935) G > (9935) 3 > (9935) MyriaScreenII > (9935) http://myriascreen.com/ > (9935) N12C3CCNC1CCNC2CCN3 > (9935) 2,6,10,13-tetraazatricyclo[7.3.1.0<5,13>]tridecane > (9935) 4 > (9935) 4 > (9935) 0 > (9935) -2.39590716362 > (9935) -0.671007335186005 > (9935) 0 > (9935) 3 $$$$ 12131116032D http://www.chemnavigator.com 24 27 0 0 0 0 0 0 0 0999 V2000 -1.0300 2.1900 0.0000 N 0 0 0 0 0 0 -0.2200 3.2100 0.0000 C 0 0 0 0 0 0 -1.1100 3.2100 0.0000 C 0 0 0 0 0 0 -2.0500 2.3000 0.0000 C 0 0 0 0 0 0 -2.0500 1.2600 0.0000 C 0 0 0 0 0 0 -1.1900 1.1400 0.0000 C 0 0 0 0 0 0 -0.6900 0.2700 0.0000 C 0 0 0 0 0 0 0.5800 0.4900 0.0000 C 0 0 0 0 0 0 1.3300 -0.1700 0.0000 C 0 0 0 0 0 0 2.2700 0.1700 0.0000 C 0 0 0 0 0 0 2.4600 1.1600 0.0000 C 0 0 0 0 0 0 3.3100 1.4700 0.0000 F 0 0 0 0 0 0 1.6800 1.8100 0.0000 C 0 0 0 0 0 0 0.7400 1.4700 0.0000 C 0 0 0 0 0 0 -1.5600 -0.2300 0.0000 C 0 0 0 0 0 0 -2.4200 -0.7000 0.0000 C 0 0 0 0 0 0 -2.4200 -1.7000 0.0000 C 0 0 0 0 0 0 -1.5500 -2.2000 0.0000 C 0 0 0 0 0 0 -0.6900 -1.7000 0.0000 C 0 0 0 0 0 0 -0.6900 -0.7000 0.0000 C 0 0 0 0 0 0 -1.5500 -3.2000 0.0000 F 0 0 0 0 0 0 -2.7700 0.8500 0.0000 O 0 0 0 0 0 0 -2.6900 2.6700 0.0000 C 0 0 0 0 0 0 -1.8600 2.6800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 23 1 0 5 6 1 0 5 22 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 2 0 8 14 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 15 16 2 0 15 20 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 21 1 0 19 20 2 0 23 24 1 0 M END > (9936) S893269 > (9936) C20H21F2NO > (9936) 329.389678955078 > (9936) > (9936) 125 > (9936) H > (9936) 3 > (9936) MyriaScreenII > (9936) http://myriascreen.com/ > (9936) N12CCC(C(C2C(c2ccc(F)cc2)c2ccc(cc2)F)O)CC1 > (9936) 2-[bis(4-fluorophenyl)methyl]quinuclidin-3-ol > (9936) 2 > (9936) 4 > (9936) 2 > (9936) -4.94158983230591 > (9936) 4.97687721252441 > (9936) 1 > (9936) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 0.0200 -0.9800 0.0000 C 0 0 0 0 0 0 0.7800 -1.4200 0.0000 O 0 0 0 0 0 0 -0.3500 -0.3400 0.0000 C 0 0 0 0 0 0 -1.4300 0.0700 0.0000 C 0 0 0 0 0 0 -2.7500 -0.1300 0.0000 C 0 0 0 0 0 0 -2.2800 0.6700 0.0000 C 0 0 0 0 0 0 -0.9900 1.0800 0.0000 C 0 0 0 0 0 0 -0.0200 0.5100 0.0000 C 0 0 0 0 0 0 0.6900 0.9100 0.0000 C 0 0 0 0 0 0 1.5100 0.4300 0.0000 O 0 0 0 0 0 0 1.2200 1.8100 0.0000 O 0 0 0 0 0 0 1.7400 2.6800 0.0000 N 0 0 0 0 0 0 -0.9900 1.8600 0.0000 C 0 0 0 0 0 0 -1.4300 1.0800 0.0000 C 0 0 0 0 0 0 -0.5200 -1.9100 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 15 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 14 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 M END > (9937) S895113 > (9937) C10H16N2O3 > (9937) 212.248718261719 > (9937) > (9937) 125 > (9937) A > (9937) 4 > (9937) MyriaScreenII > (9937) http://myriascreen.com/ > (9937) C(=O)(C1C2CCC(C1C(=O)ON)CC2)N > (9937) amino 3-carbamoylbicyclo[2.2.2]octane-2-carboxylate > (9937) 5 > (9937) 4 > (9937) 3 > (9937) -2.99709272384644 > (9937) 1.44001305103302 > (9937) 3 > (9937) 4 $$$$ 12131116032D http://www.chemnavigator.com 14 14 0 0 0 0 0 0 0 0999 V2000 -0.1400 1.4900 0.0000 O 0 0 0 0 0 0 -0.4300 0.4300 0.0000 C 0 0 0 0 0 0 -1.5300 0.4300 0.0000 C 0 0 0 0 0 0 -2.0600 -0.5300 0.0000 C 0 0 0 0 0 0 -1.5300 -1.4900 0.0000 C 0 0 0 0 0 0 -0.4300 -1.4900 0.0000 C 0 0 0 0 0 0 0.1100 -0.5300 0.0000 C 0 0 0 0 0 0 0.6700 0.0400 0.0000 C 0 0 0 0 0 0 0.6700 1.0300 0.0000 O 0 0 0 0 0 0 1.7700 0.0400 0.0000 O 0 0 0 0 0 0 2.1900 0.7500 0.0000 C 0 0 0 0 0 0 3.0200 0.7500 0.0000 C 0 0 0 0 0 0 0.6700 -1.1000 0.0000 C 0 0 0 0 0 0 -3.0200 -0.5300 0.0000 O 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 7 1 0 3 4 2 0 4 5 1 0 4 14 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 13 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 M END > (9938) S895431 > (9938) C10H12O4 > (9938) 196.202880859375 > (9938) > (9938) 125 > (9938) B > (9938) 4 > (9938) MyriaScreenII > (9938) http://myriascreen.com/ > (9938) O=C1C=C(C=CC1(C(=O)OCC)C)O > (9938) ethyl 4-hydroxy-1-methyl-6-oxocyclohexa-2,4-dienecarboxylate > (9938) 4 > (9938) 4 > (9938) 4 > (9938) -3.02816534042358 > (9938) 0.866468131542206 > (9938) 4 > (9938) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -1.7500 -1.5600 0.0000 N 0 0 0 0 0 0 -2.5700 -1.1000 0.0000 C 0 0 0 0 0 0 -2.5700 -0.1300 0.0000 C 0 0 0 0 0 0 -0.7800 -0.1300 0.0000 C 0 0 0 0 0 0 -0.7800 -1.0000 0.0000 C 0 0 0 0 0 0 -0.2800 0.3800 0.0000 C 0 0 0 0 0 0 1.3800 0.3800 0.0000 C 0 0 0 0 0 0 1.3800 1.2200 0.0000 N 0 0 0 0 0 0 2.3500 1.2400 0.0000 N 0 0 0 0 0 0 3.2600 1.2200 0.0000 C 0 0 0 0 0 0 3.2600 2.0700 0.0000 O 0 0 0 0 0 0 4.2600 1.2200 0.0000 N 0 0 0 0 0 0 -3.4100 0.3800 0.0000 C 0 0 0 0 0 0 -4.2600 -0.1300 0.0000 C 0 0 0 0 0 0 -4.2600 -1.1000 0.0000 C 0 0 0 0 0 0 -3.4100 -1.6000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 16 1 0 3 4 1 0 3 13 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 13 14 2 0 14 15 1 0 15 16 1 0 M END > (9939) S895466 > (9939) C11H14N4O > (9939) 218.258514404297 > (9939) > (9939) 125 > (9939) C > (9939) 4 > (9939) MyriaScreenII > (9939) http://myriascreen.com/ > (9939) [nH]1cc(c2c1CCC=C2)C\C=N C(=O)N > (9939) N-((1E)-3-(6,7-dihydroindol-3-yl)-1-azaprop-1-enyl)aminoamide > (9939) 5 > (9939) 4 > (9939) 3 > (9939) -3.21816182136536 > (9939) 1.7942408323288 > (9939) 1 > (9939) 4 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -0.4400 0.2500 0.0000 C 0 0 0 0 0 0 -0.4400 1.2500 0.0000 C 0 0 0 0 0 0 0.4200 1.7600 0.0000 C 0 0 0 0 0 0 0.4200 2.7500 0.0000 C 0 0 0 0 0 0 -0.4500 3.2500 0.0000 C 0 0 0 0 0 0 -1.3100 2.7600 0.0000 C 0 0 0 0 0 0 -1.3100 1.7500 0.0000 C 0 0 0 0 0 0 0.4300 -0.2500 0.0000 C 0 0 0 0 0 0 0.4300 -1.2500 0.0000 C 0 0 0 0 0 0 1.3000 -1.7500 0.0000 C 0 0 0 0 0 0 1.3000 -2.7600 0.0000 C 0 0 0 0 0 0 2.1600 -3.2500 0.0000 C 0 0 0 0 0 0 3.0300 -2.7500 0.0000 C 0 0 0 0 0 0 3.0300 -1.7600 0.0000 C 0 0 0 0 0 0 2.1700 -1.2500 0.0000 C 0 0 0 0 0 0 -0.4400 -1.7500 0.0000 C 0 0 0 0 0 0 -1.3000 -1.2500 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2500 0.0000 C 0 0 0 0 0 0 -2.1700 -1.7500 0.0000 C 0 0 0 0 0 0 -2.6600 -0.8800 0.0000 C 0 0 0 0 0 0 -3.0300 -2.2500 0.0000 C 0 0 0 0 0 0 -1.6700 -2.6100 0.0000 C 0 0 0 0 0 0 1.3000 0.2500 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 18 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 8 23 1 0 9 10 1 0 9 16 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 M END > (9940) S896225 > (9940) C22H28O > (9940) 308.463714599609 > (9940) > (9940) 125 > (9940) D > (9940) 4 > (9940) MyriaScreenII > (9940) http://myriascreen.com/ > (9940) c1(C2C(C(c3ccccc3)CC(C2)C(C)(C)C)O)ccccc1 > (9940) 4-(tert-butyl)-2,6-diphenylcyclohexan-1-ol > (9940) 1 > (9940) 3 > (9940) 1 > (9940) -5.77397632598877 > (9940) 7.4194974899292 > (9940) 1 > (9940) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 22 0 0 0 0 0 0 0 0999 V2000 -2.5700 -1.1200 0.0000 C 0 0 0 0 0 0 -1.6200 -1.4700 0.0000 C 0 0 0 0 0 0 -0.8400 -0.8200 0.0000 C 0 0 0 0 0 0 -1.0200 0.1700 0.0000 C 0 0 0 0 0 0 -1.9700 0.5200 0.0000 C 0 0 0 0 0 0 -2.7400 -0.1300 0.0000 C 0 0 0 0 0 0 -2.1400 1.5200 0.0000 O 0 0 0 0 0 0 -0.2300 0.8200 0.0000 C 0 0 0 0 0 0 0.7200 0.4700 0.0000 C 0 0 0 0 0 0 1.5000 1.1200 0.0000 C 0 0 0 0 0 0 2.4500 0.7700 0.0000 C 0 0 0 0 0 0 2.6300 -0.2300 0.0000 C 0 0 0 0 0 0 1.8500 -0.8800 0.0000 C 0 0 0 0 0 0 0.8900 -0.5300 0.0000 C 0 0 0 0 0 0 0.6400 -1.4200 0.0000 O 0 0 0 0 0 0 3.5800 -0.5800 0.0000 C 0 0 0 0 0 0 3.1300 -1.1100 0.0000 C 0 0 0 0 0 0 1.3300 2.1200 0.0000 O 0 0 0 0 0 0 -0.3700 -1.4800 0.0000 O 0 0 0 0 0 0 -2.7400 -2.1200 0.0000 C 0 0 0 0 0 0 -3.5800 -1.1200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 20 1 0 1 21 1 0 2 3 1 0 3 4 1 0 3 19 2 0 4 5 2 0 4 8 1 0 5 6 1 0 5 7 1 0 8 9 1 0 9 10 1 0 9 14 2 0 10 11 1 0 10 18 2 0 11 12 1 0 12 13 1 0 12 16 1 0 12 17 1 0 13 14 1 0 14 15 1 0 M END > (9941) S896578 > (9941) C17H24O4 > (9941) 292.375152587891 > (9941) > (9941) 125 > (9941) E > (9941) 4 > (9941) MyriaScreenII > (9941) http://myriascreen.com/ > (9941) C1(CC(C(=C(C1)O)CC=1C(CC(CC1O)(C)C)=O)=O)(C)C > (9941) 3-hydroxy-2-[(6-hydroxy-4,4-dimethyl-2-oxocyclohex-1(6)-enyl)methyl]-5,5-dimet hylcyclohex-2-en-1-one > (9941) 4 > (9941) 4 > (9941) 4 > (9941) -4.29524755477905 > (9941) 3.44122982025146 > (9941) 4 > (9941) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 0.6500 0.2500 0.0000 C 0 0 0 0 0 0 1.6700 0.2500 0.0000 C 0 0 0 0 0 0 2.1700 -0.6200 0.0000 C 0 0 0 0 0 0 3.1600 -0.6100 0.0000 C 0 0 0 0 0 0 3.6600 0.2500 0.0000 C 0 0 0 0 0 0 3.1700 1.1100 0.0000 C 0 0 0 0 0 0 2.1700 1.1200 0.0000 C 0 0 0 0 0 0 -0.2100 -0.2500 0.0000 C 0 0 0 0 0 0 -1.0700 0.2500 0.0000 C 0 0 0 0 0 0 -1.9400 -0.2500 0.0000 N 0 0 0 0 0 0 -2.8000 0.2500 0.0000 C 0 0 0 0 0 0 -3.6600 -0.2500 0.0000 C 0 0 0 0 0 0 -3.6600 -1.2500 0.0000 C 0 0 0 0 0 0 -2.8000 -1.7400 0.0000 C 0 0 0 0 0 0 -1.9400 -1.2500 0.0000 C 0 0 0 0 0 0 -1.0700 1.2500 0.0000 C 0 0 0 0 0 0 -0.2100 1.7400 0.0000 C 0 0 0 0 0 0 0.6500 1.2500 0.0000 C 0 0 0 0 0 0 1.0300 -0.7400 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 18 1 0 1 19 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 M END > (9942) S896586 > (9942) C17H25NO > (9942) 259.391632080078 > (9942) > (9942) 125 > (9942) F > (9942) 4 > (9942) MyriaScreenII > (9942) http://myriascreen.com/ > (9942) c1(C2(CC(N3CCCCC3)CCC2)O)ccccc1 > (9942) 1-phenyl-3-piperidylcyclohexan-1-ol > (9942) 2 > (9942) 4 > (9942) 1 > (9942) -4.60397291183472 > (9942) 4.57853221893311 > (9942) 1 > (9942) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 14 0 0 0 0 0 0 0 0999 V2000 -0.5000 0.2600 0.0000 C 0 0 0 0 0 0 -0.5000 -0.8000 0.0000 C 0 0 0 0 0 0 -1.4200 -1.3300 0.0000 C 0 0 0 0 0 0 -2.3400 -0.8000 0.0000 C 0 0 0 0 0 0 -2.3400 0.2600 0.0000 C 0 0 0 0 0 0 -1.4200 0.8000 0.0000 C 0 0 0 0 0 0 -3.2600 0.7900 0.0000 O 0 0 0 0 0 0 -1.0100 -1.8200 0.0000 C 0 0 0 0 0 0 -1.8300 -1.8200 0.0000 C 0 0 0 0 0 0 0.4200 0.8000 0.0000 N 0 0 0 0 0 0 1.4400 0.5200 0.0000 C 0 0 0 0 0 0 1.1700 -0.5000 0.0000 C 0 0 0 0 0 0 2.1900 -0.7700 0.0000 O 0 0 0 0 0 0 0.6900 1.8200 0.0000 C 0 0 0 0 0 0 3.2600 0.0000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 10 1 0 2 3 1 0 3 4 1 0 3 8 1 0 3 9 1 0 4 5 1 0 5 6 1 0 5 7 2 0 10 11 1 0 10 14 1 0 11 12 1 0 12 13 1 0 M END > (9943) S896667 > (9943) C11H20ClNO2 > (9943) 233.738037109375 > (9943) > (9943) 125 > (9943) G > (9943) 4 > (9943) MyriaScreenII > (9943) http://myriascreen.com/ > (9943) C=1(CC(CC(C1)=O)(C)C)N(CCO)C.Cl > (9943) 3-[(2-hydroxyethyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one, chloride > (9943) 3 > (9943) 4 > (9943) 3 > (9943) -3.4819872379303 > (9943) 1.59738063812256 > (9943) 2 > (9943) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 24 0 0 0 0 0 0 0 0999 V2000 -1.8500 0.0000 0.0000 C 0 0 0 0 0 0 -2.8500 -0.1700 0.0000 C 0 0 0 0 0 0 -3.4900 0.5900 0.0000 C 0 0 0 0 0 0 -4.4500 0.4100 0.0000 C 0 0 0 0 0 0 -4.7800 -0.5100 0.0000 C 0 0 0 0 0 0 -4.1500 -1.2600 0.0000 C 0 0 0 0 0 0 -3.1900 -1.1000 0.0000 C 0 0 0 0 0 0 -1.0000 0.5000 0.0000 C 0 0 0 0 0 0 -0.1400 0.0000 0.0000 C 0 0 0 0 0 0 -0.1400 -0.9800 0.0000 C 0 0 0 0 0 0 -1.0000 -1.4800 0.0000 C 0 0 0 0 0 0 -1.8500 -0.9800 0.0000 C 0 0 0 0 0 0 0.7100 0.5000 0.0000 N 0 0 0 0 0 0 0.7100 1.4800 0.0000 C 0 0 0 0 0 0 1.6900 1.4800 0.0000 C 0 0 0 0 0 0 2.3100 0.4000 0.0000 C 0 0 0 0 0 0 1.8200 -0.4600 0.0000 C 0 0 0 0 0 0 2.3100 -1.3000 0.0000 C 0 0 0 0 0 0 3.3000 -1.3000 0.0000 C 0 0 0 0 0 0 3.7900 -0.4600 0.0000 C 0 0 0 0 0 0 3.3000 0.4000 0.0000 C 0 0 0 0 0 0 -2.2600 0.9800 0.0000 O 0 0 0 0 0 0 4.7800 0.0000 0.0000 Cl 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 12 1 0 1 22 1 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END > (9944) S897108 > (9944) C20H26ClNO > (9944) 331.885284423828 > (9944) > (9944) 125 > (9944) H > (9944) 4 > (9944) MyriaScreenII > (9944) http://myriascreen.com/ > (9944) c1(C2(CC(CCC2)NCCc2ccccc2)O)ccccc1.Cl > (9944) 1-phenyl-3-[(2-phenylethyl)amino]cyclohexan-1-ol, chloride > (9944) 2 > (9944) 4 > (9944) 4 > (9944) -5.2406849861145 > (9944) 5.93362045288086 > (9944) 1 > (9944) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.3700 0.0000 C 0 0 0 0 0 0 0.9400 -0.8300 0.0000 C 0 0 0 0 0 0 0.9400 0.2500 0.0000 C 0 0 0 0 0 0 0.0000 0.7900 0.0000 C 0 0 0 0 0 0 -0.9300 0.2500 0.0000 C 0 0 0 0 0 0 -0.9300 -0.8300 0.0000 C 0 0 0 0 0 0 -1.8700 0.7900 0.0000 O 0 0 0 0 0 0 -0.0100 1.8700 0.0000 C 0 0 0 0 0 0 1.8700 0.7900 0.0000 N 0 0 0 0 0 0 0.4100 -1.8700 0.0000 C 0 0 0 0 0 0 -0.4200 -1.8600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 1 0 1 11 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 7 2 0 M END > (9945) S897353 > (9945) C9H15NO > (9945) 153.224243164063 > (9945) > (9945) 125 > (9945) A > (9945) 5 > (9945) MyriaScreenII > (9945) http://myriascreen.com/ > (9945) C1(CC(=C(C(C1)=O)C)N)(C)C > (9945) 3-amino-2,5,5-trimethylcyclohex-2-en-1-one > (9945) 2 > (9945) 4 > (9945) 0 > (9945) -3.21646952629089 > (9945) 2.02397632598877 > (9945) 1 > (9945) 2 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -0.4100 -0.5300 0.0000 C 0 0 0 0 0 0 -0.3800 0.4700 0.0000 N 0 0 0 0 0 0 -1.2300 1.0000 0.0000 C 0 0 0 0 0 0 -2.1100 0.5200 0.0000 C 0 0 0 0 0 0 -2.1400 -0.4800 0.0000 C 0 0 0 0 0 0 -1.2900 -1.0000 0.0000 N 0 0 0 0 0 0 -1.3200 -2.0000 0.0000 C 0 0 0 0 0 0 -1.2000 2.0000 0.0000 N 0 0 0 0 0 0 0.5800 0.7500 0.0000 C 0 0 0 0 0 0 1.1400 -0.0700 0.0000 C 0 0 0 0 0 0 0.5300 -0.8600 0.0000 N 0 0 0 0 0 0 2.1400 0.0000 0.0000 I 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 11 2 0 2 3 1 0 2 9 1 0 3 4 1 0 3 8 2 0 4 5 1 0 5 6 1 0 6 7 1 0 9 10 1 0 10 11 1 0 M END > (9946) S897566 > (9946) C7H13IN4 > (9946) 280.111663818359 > (9946) > (9946) 125 > (9946) B > (9946) 5 > (9946) MyriaScreenII > (9946) http://myriascreen.com/ > (9946) C1=2N(C(CCN1C)=N)CCN2.I > (9946) 8-methyl-4,6,7,8-tetrahydro-2-imidazolino[1,2-a]pyrimidin-5-imine, iodide > (9946) 4 > (9946) 4 > (9946) 0 > (9946) -3.13401889801025 > (9946) 0.904151856899261 > (9946) 0 > (9946) 1 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 -1.0600 -0.0800 0.0000 C 0 0 0 0 0 0 -0.2600 -0.6600 0.0000 C 0 0 0 0 0 0 -0.5700 -1.6200 0.0000 S 0 0 0 0 0 0 -1.5700 -1.6200 0.0000 C 0 0 0 0 0 0 -1.8800 -0.6600 0.0000 C 0 0 0 0 0 0 0.7000 -0.3500 0.0000 N 0 0 0 0 0 0 0.9000 0.6300 0.0000 C 0 0 0 0 0 0 1.8800 0.4200 0.0000 O 0 0 0 0 0 0 -1.0600 0.9200 0.0000 C 0 0 0 0 0 0 -1.7700 1.6200 0.0000 O 0 0 0 0 0 0 -0.3600 1.6200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 9 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 1 0 7 8 2 0 9 10 1 0 9 11 2 0 M END > (9947) S935344 > (9947) C6H5NO3S > (9947) 171.176635742188 > (9947) > (9947) 125 > (9947) C > (9947) 5 > (9947) MyriaScreenII > (9947) http://myriascreen.com/ > (9947) c1(c(scc1)NC=O)C(O)=O > (9947) 2-carbonylaminothiophene-3-carboxylic acid > (9947) 4 > (9947) 4 > (9947) 2 > (9947) -2.51965618133545 > (9947) 0.464629024267197 > (9947) 3 > (9947) 2 $$$$ 12131116032D http://www.chemnavigator.com 17 18 0 0 0 0 0 0 0 0999 V2000 -0.0400 0.2400 0.0000 C 0 0 0 0 0 0 -0.0400 1.2400 0.0000 C 0 0 0 0 0 0 0.8400 1.7400 0.0000 C 0 0 0 0 0 0 1.7200 1.2400 0.0000 C 0 0 0 0 0 0 1.7200 0.2400 0.0000 C 0 0 0 0 0 0 0.8400 -0.2600 0.0000 N 0 0 0 0 0 0 0.8400 -1.2600 0.0000 C 0 0 0 0 0 0 1.7200 -1.7500 0.0000 C 0 0 0 0 0 0 1.7200 -2.7400 0.0000 O 0 0 0 0 0 0 2.3700 -0.4700 0.0000 C 0 0 0 0 0 0 2.6700 0.0900 0.0000 C 0 0 0 0 0 0 0.8400 2.7400 0.0000 C 0 0 0 0 0 0 -0.9200 1.7400 0.0000 C 0 0 0 0 0 0 -1.7900 1.2400 0.0000 C 0 0 0 0 0 0 -1.7900 0.2400 0.0000 C 0 0 0 0 0 0 -0.9200 -0.2600 0.0000 C 0 0 0 0 0 0 -2.6700 -0.2600 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 16 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 1 0 4 5 1 0 5 6 1 0 5 10 1 0 5 11 1 0 6 7 1 0 7 8 1 0 8 9 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > (9948) S908916 > (9948) C15H23NO > (9948) 233.353759765625 > (9948) > (9948) 125 > (9948) D > (9948) 5 > (9948) MyriaScreenII > (9948) http://myriascreen.com/ > (9948) c12c(C(CC(N1CCO)(C)C)C)ccc(c2)C > (9948) 2-(2,2,4,7-tetramethyl-1,2,3,4-tetrahydroquinolyl)ethan-1-ol > (9948) 2 > (9948) 4 > (9948) 3 > (9948) -4.39397668838501 > (9948) 4.24445199966431 > (9948) 1 > (9948) 1 $$$$ 12131116032D http://www.chemnavigator.com 34 38 0 0 0 0 0 0 0 0999 V2000 -4.3800 3.3700 0.0000 O 0 0 0 0 0 0 -3.2400 3.1500 0.0000 C 0 0 0 0 0 0 -3.2100 2.4000 0.0000 O 0 0 0 0 0 0 -4.1300 1.8200 0.0000 C 0 0 0 0 0 0 -5.2100 2.8500 0.0000 C 0 0 0 0 0 0 -2.5100 2.6100 0.0000 C 0 0 0 0 0 0 -1.6500 2.9700 0.0000 C 0 0 0 0 0 0 -1.5400 3.9100 0.0000 C 0 0 0 0 0 0 -0.7100 4.2700 0.0000 C 0 0 0 0 0 0 0.0500 3.7200 0.0000 C 0 0 0 0 0 0 -0.0900 2.7900 0.0000 C 0 0 0 0 0 0 -0.9200 2.4300 0.0000 C 0 0 0 0 0 0 0.8800 4.0900 0.0000 C 0 0 0 0 0 0 0.9800 4.9900 0.0000 C 0 0 0 0 0 0 0.2600 5.5400 0.0000 C 0 0 0 0 0 0 -0.6100 5.1800 0.0000 C 0 0 0 0 0 0 2.0500 5.4600 0.0000 C 0 0 0 0 0 0 3.0200 4.7200 0.0000 C 0 0 0 0 0 0 2.9200 3.8500 0.0000 C 0 0 0 0 0 0 2.1500 6.3000 0.0000 C 0 0 0 0 0 0 3.0200 6.6900 0.0000 C 0 0 0 0 0 0 3.9700 6.5000 0.0000 C 0 0 0 0 0 0 4.3000 5.7500 0.0000 C 0 0 0 0 0 0 4.6900 4.8200 0.0000 C 0 0 0 0 0 0 5.3600 5.1200 0.0000 C 0 0 0 0 0 0 4.4200 4.1100 0.0000 C 0 0 0 0 0 0 0.9000 7.1000 0.0000 C 0 0 0 0 0 0 1.0700 5.7700 0.0000 C 0 0 0 0 0 0 -2.3000 4.4500 0.0000 C 0 0 0 0 0 0 -3.1300 4.0900 0.0000 C 0 0 0 0 0 0 -3.8200 4.6000 0.0000 C 0 0 0 0 0 0 -3.7300 5.4100 0.0000 O 0 0 0 0 0 0 -5.5100 4.7900 0.0000 C 0 0 0 0 0 0 -1.4600 4.6200 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 6 1 0 2 30 1 0 3 4 1 0 4 5 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 29 1 0 8 34 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 1 0 13 19 1 0 14 15 1 0 14 17 1 0 14 28 1 0 15 16 1 0 17 18 1 0 17 20 1 0 18 19 1 0 20 21 1 0 20 27 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 M END > (9949) S914983 > (9949) C31H52O3 > (9949) 472.752075195313 > (9949) > (9949) 125 > (9949) E > (9949) 5 > (9949) MyriaScreenII > (9949) http://myriascreen.com/ > (9949) O1C2(OCC1)CC1C(C3C(CC1)C1C(CC3)(C(CC1)C(CCCC(C)C)C)C)(CC2C(=O)C)C > (9949) 9-acetyl-19-(1,5-dimethylhexyl)-7,20-dimethylspiro[1,3-dioxolane-2,5'-tetracyc lo[8.7.0.0<2,7>.0<11,15>]heptadecane] > (9949) 3 > (9949) 3 > (9949) 6 > (9949) -7.59255313873291 > (9949) 10.5158605575562 > (9949) 3 > (9949) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 18 0 0 1 0 0 0 0 0999 V2000 -0.4100 -0.1600 0.0000 C 0 0 0 0 0 0 -0.4100 -1.1100 0.0000 C 0 0 0 0 0 0 1.2500 -1.1100 0.0000 C 0 0 0 0 0 0 1.2500 -0.1600 0.0000 C 0 0 0 0 0 0 0.4100 0.3200 0.0000 O 0 0 0 0 0 0 2.0800 0.3200 0.0000 O 0 0 0 0 0 0 2.9100 -0.1600 0.0000 C 0 0 0 0 0 0 1.9200 -1.7900 0.0000 O 0 0 0 0 0 0 2.8500 -1.5500 0.0000 C 0 0 0 0 0 0 -1.0900 -1.7900 0.0000 O 0 0 0 0 0 0 -0.8400 -2.7200 0.0000 C 0 0 0 0 0 0 -1.2500 0.3200 0.0000 C 0 0 2 0 0 0 -1.8100 0.6500 0.0000 H 0 0 0 0 0 0 -2.0800 -0.1500 0.0000 C 0 0 0 0 0 0 -2.9100 0.3300 0.0000 O 0 0 0 0 0 0 -3.7400 -0.1500 0.0000 C 0 0 0 0 0 0 -1.2400 1.2800 0.0000 O 0 0 0 0 0 0 -2.0700 1.7600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 12 1 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 6 1 0 6 7 1 0 8 9 1 0 10 11 1 0 12 13 1 1 12 14 1 0 12 17 1 0 14 15 1 0 15 16 1 0 17 18 1 0 M END > (9950) S917427 > (9950) C11H22O6 > (9950) 250.292083740234 > (9950) > (9950) 125 > (9950) F > (9950) 5 > (9950) MyriaScreenII > (9950) http://myriascreen.com/ > (9950) O1C(C(C(OC)C1OC)OC)[C@H](COC)OC > (9950) 5-((1S)-1,2-dimethoxyethyl)(2S,3R,4R,5R)-2,3,4-trimethoxyoxolane > (9950) 6 > (9950) 4 > (9950) 3 > (9950) -2.5459291934967 > (9950) -1.95077729225159 > (9950) 6 > (9950) 0 $$$$ 12131116032D http://www.chemnavigator.com 15 15 0 0 0 0 0 0 0 0999 V2000 -0.7000 0.3600 0.0000 C 0 0 0 0 0 0 0.4900 0.1500 0.0000 C 0 0 0 0 0 0 1.4700 -0.0500 0.0000 N 0 0 0 0 0 0 1.6700 0.9200 0.0000 O 0 0 0 0 0 0 2.0000 -0.8800 0.0000 O 0 0 0 0 0 0 0.2900 -0.8100 0.0000 C 0 0 0 0 0 0 0.7700 -1.4400 0.0000 C 0 0 0 0 0 0 0.6200 0.7400 0.0000 C 0 0 0 0 0 0 -0.4000 1.3100 0.0000 C 0 0 0 0 0 0 -1.2000 1.8900 0.0000 C 0 0 0 0 0 0 -2.0000 1.3100 0.0000 C 0 0 0 0 0 0 -1.7000 0.3600 0.0000 C 0 0 0 0 0 0 -0.8600 -1.1200 0.0000 N 0 0 0 0 0 0 -1.6300 -1.7500 0.0000 O 0 0 0 0 0 0 -0.2400 -1.8900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 6 1 0 2 8 1 0 3 4 2 0 3 5 1 0 6 7 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 2 0 13 15 1 0 M CHG 4 3 1 5 -1 13 1 15 -1 M END > (9951) S918105 > (9951) C9H16N2O4 > (9951) 216.237121582031 > (9951) > (9951) 125 > (9951) G > (9951) 5 > (9951) MyriaScreenII > (9951) http://myriascreen.com/ > (9951) C1(C([N+](=O)[O-])(CC)C)(CCCC1)[N+](=O)[O-] > (9951) 1-(1-methyl-1-nitropropyl)-1-nitrocyclopentane > (9951) 6 > (9951) 4 > (9951) 2 > (9951) -3.72223210334778 > (9951) 3.01025557518005 > (9951) 4 > (9951) 0 $$$$ 12131116032D http://www.chemnavigator.com 16 16 0 0 0 0 0 0 0 0999 V2000 -0.0200 -0.6900 0.0000 C 0 0 0 0 0 0 1.1700 -0.7000 0.0000 C 0 0 0 0 0 0 2.1800 -0.6700 0.0000 N 0 0 0 0 0 0 2.2000 -1.6700 0.0000 O 0 0 0 0 0 0 2.8700 0.0600 0.0000 O 0 0 0 0 0 0 1.1400 0.3100 0.0000 C 0 0 0 0 0 0 1.9300 0.8000 0.0000 C 0 0 0 0 0 0 1.1900 -1.5300 0.0000 C 0 0 0 0 0 0 -0.9000 -0.1900 0.0000 C 0 0 0 0 0 0 -1.7600 -0.6900 0.0000 C 0 0 0 0 0 0 -1.7600 -1.7000 0.0000 C 0 0 0 0 0 0 -0.9000 -2.2100 0.0000 C 0 0 0 0 0 0 -0.0200 -1.7000 0.0000 C 0 0 0 0 0 0 -0.0400 0.2700 0.0000 N 0 0 0 0 0 0 -0.8700 0.8300 0.0000 O 0 0 0 0 0 0 0.5200 1.1000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 13 1 0 1 14 1 0 2 3 1 0 2 6 1 0 2 8 1 0 3 4 2 0 3 5 1 0 6 7 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 2 0 14 16 1 0 M CHG 4 3 1 5 -1 14 1 16 -1 M END > (9952) S918571 > (9952) C10H18N2O4 > (9952) 230.264007568359 > (9952) > (9952) 125 > (9952) H > (9952) 5 > (9952) MyriaScreenII > (9952) http://myriascreen.com/ > (9952) C1(C([N+](=O)[O-])(CC)C)(CCCCC1)[N+](=O)[O-] > (9952) 1-(1-methyl-1-nitropropyl)-1-nitrocyclohexane > (9952) 6 > (9952) 4 > (9952) 2 > (9952) -3.95396304130554 > (9952) 3.50806093215942 > (9952) 4 > (9952) 0 $$$$ 12131116032D http://www.chemnavigator.com 18 20 0 0 0 0 0 0 0 0999 V2000 -0.2400 -1.7200 0.0000 O 0 0 0 0 0 0 -1.1700 -1.2000 0.0000 C 0 0 0 0 0 0 -1.1700 -0.1300 0.0000 C 0 0 0 0 0 0 -2.0600 0.3900 0.0000 C 0 0 0 0 0 0 -2.9500 -0.1300 0.0000 C 0 0 0 0 0 0 -2.9500 -1.2000 0.0000 C 0 0 0 0 0 0 -2.0600 -1.7200 0.0000 C 0 0 0 0 0 0 -0.2400 0.3900 0.0000 C 0 0 0 0 0 0 0.6500 -0.1300 0.0000 C 0 0 0 0 0 0 0.6500 -1.2000 0.0000 C 0 0 0 0 0 0 1.4600 -1.6500 0.0000 O 0 0 0 0 0 0 1.1300 0.1300 0.0000 C 0 0 0 0 0 0 2.0600 -0.3900 0.0000 C 0 0 0 0 0 0 2.9500 0.1300 0.0000 C 0 0 0 0 0 0 2.9500 1.2000 0.0000 C 0 0 0 0 0 0 2.0600 1.7200 0.0000 C 0 0 0 0 0 0 1.1300 1.2000 0.0000 C 0 0 0 0 0 0 -0.2400 1.0600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 2 0 2 7 1 0 3 4 1 0 3 8 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 2 0 8 18 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 M END > (9953) S927759 > (9953) C15H10O3 > (9953) 238.242599487305 > (9953) > (9953) 125 > (9953) A > (9953) 6 > (9953) MyriaScreenII > (9953) http://myriascreen.com/ > (9953) o1c2c(cccc2)c(c(c1=O)c1ccccc1)O > (9953) 4-hydroxy-3-phenylchromen-2-one > (9953) 3 > (9953) 4 > (9953) 1 > (9953) -4.0565972328186 > (9953) 3.42338466644287 > (9953) 3 > (9953) 1 $$$$ 12131116032D http://www.chemnavigator.com 12 12 0 0 0 0 0 0 0 0999 V2000 -1.8100 -1.0900 0.0000 N 0 0 0 0 0 0 -2.7400 -0.5600 0.0000 C 0 0 0 0 0 0 -2.7400 0.2300 0.0000 C 0 0 0 0 0 0 -0.9400 0.2300 0.0000 C 0 0 0 0 0 0 -0.4800 0.7300 0.0000 C 0 0 0 0 0 0 -0.4800 1.5600 0.0000 O 0 0 0 0 0 0 0.4800 0.3300 0.0000 O 0 0 0 0 0 0 1.8700 1.1300 0.0000 C 0 0 0 0 0 0 3.2700 0.7300 0.0000 C 0 0 0 0 0 0 -0.9400 -0.6000 0.0000 C 0 0 0 0 0 0 -0.3100 -0.9600 0.0000 C 0 0 0 0 0 0 -3.2700 0.7300 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 10 1 0 2 3 2 0 3 4 1 0 3 12 1 0 4 5 1 0 4 10 2 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 M END > (9954) S928151 > (9954) C8H11NO3 > (9954) 169.180282592773 > (9954) > (9954) 125 > (9954) B > (9954) 6 > (9954) MyriaScreenII > (9954) http://myriascreen.com/ > (9954) [nH]1c(c(C(=O)OCC)c(c1)O)C > (9954) ethyl 4-hydroxy-2-methylpyrrole-3-carboxylate > (9954) 4 > (9954) 4 > (9954) 4 > (9954) -2.72762537002563 > (9954) 0.804165005683899 > (9954) 3 > (9954) 2 $$$$ 12131116032D http://www.chemnavigator.com 11 11 0 0 0 0 0 0 0 0999 V2000 1.0000 -1.2800 0.0000 N 0 0 0 0 0 0 0.1600 -0.8200 0.0000 C 0 0 0 0 0 0 0.1600 0.1900 0.0000 C 0 0 0 0 0 0 1.0000 0.6800 0.0000 C 0 0 0 0 0 0 1.8300 0.1900 0.0000 N 0 0 0 0 0 0 1.8300 -0.8200 0.0000 C 0 0 0 0 0 0 2.5000 -1.2100 0.0000 O 0 0 0 0 0 0 1.0000 1.2800 0.0000 O 0 0 0 0 0 0 -1.0300 0.8200 0.0000 N 0 0 0 0 0 0 -2.5000 0.8200 0.0000 C 0 0 0 0 0 0 -0.6800 -1.2800 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 8 1 0 5 6 2 0 6 7 1 0 9 10 1 0 M END > (9955) S928372 > (9955) C5H8N4O2 > (9955) 156.144287109375 > (9955) > (9955) 125 > (9955) C > (9955) 6 > (9955) MyriaScreenII > (9955) http://myriascreen.com/ > (9955) n1c(c(c(nc1O)O)NC)N > (9955) 6-amino-5-(methylamino)pyrimidine-2,4-diol > (9955) 6 > (9955) 4 > (9955) 2 > (9955) -1.75209069252014 > (9955) -1.53462517261505 > (9955) 2 > (9955) 5 $$$$ 12131116032D http://www.chemnavigator.com 12 13 0 0 0 0 0 0 0 0999 V2000 -1.9400 0.4300 0.0000 N 0 0 0 0 0 0 -1.0700 0.9300 0.0000 C 0 0 0 0 0 0 -0.1900 0.4300 0.0000 C 0 0 0 0 0 0 1.8800 0.4300 0.0000 N 0 0 0 0 0 0 1.8800 -0.4300 0.0000 C 0 0 0 0 0 0 0.7300 -1.1000 0.0000 N 0 0 0 0 0 0 -0.1900 -0.5700 0.0000 C 0 0 0 0 0 0 -1.0700 -1.0800 0.0000 N 0 0 0 0 0 0 -1.9400 -0.5700 0.0000 C 0 0 0 0 0 0 -2.5800 -0.9400 0.0000 S 0 0 0 0 0 0 2.5800 -0.8300 0.0000 O 0 0 0 0 0 0 -1.0700 1.5600 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 9 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 7 2 0 4 5 2 0 5 6 1 0 5 11 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 M END > (9956) S928437 > (9956) C5H4N4O2S > (9956) 184.178512573242 > (9956) > (9956) 125 > (9956) D > (9956) 6 > (9956) MyriaScreenII > (9956) http://myriascreen.com/ > (9956) n1c(c2nc([nH]c2nc1S)O)O > (9956) 2-sulfanylpurine-6,8-diol > (9956) 6 > (9956) 4 > (9956) 3 > (9956) -1.64717578887939 > (9956) -2.49570798873901 > (9956) 2 > (9956) 3 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -2.7500 1.1500 0.0000 O 0 0 0 0 0 0 -1.8700 0.6500 0.0000 C 0 0 0 0 0 0 -0.9200 1.1800 0.0000 N 0 0 0 0 0 0 0.0000 0.6500 0.0000 C 0 0 0 0 0 0 0.0000 -0.4200 0.0000 C 0 0 0 0 0 0 -0.9200 -0.9600 0.0000 N 0 0 0 0 0 0 -1.8700 -0.4200 0.0000 C 0 0 0 0 0 0 0.9600 -0.9600 0.0000 N 0 0 0 0 0 0 1.9100 -0.4200 0.0000 C 0 0 0 0 0 0 2.7500 -0.8800 0.0000 O 0 0 0 0 0 0 1.9100 0.6500 0.0000 N 0 0 0 0 0 0 0.9600 1.1800 0.0000 C 0 0 0 0 0 0 0.9600 1.8700 0.0000 O 0 0 0 0 0 0 0.9600 -1.8700 0.0000 C 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 2 0 4 12 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 8 14 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 M END > (9957) S928453 > (9957) C7H6N4O3 > (9957) 194.149795532227 > (9957) > (9957) 125 > (9957) E > (9957) 6 > (9957) MyriaScreenII > (9957) http://myriascreen.com/ > (9957) O=c1[nH]c2c(nc1)n(c(=O)[nH]c2=O)C > (9957) 1-methyl-1,3,5-trihydropteridine-2,4,6-trione > (9957) 7 > (9957) 4 > (9957) 0 > (9957) -1.9113609790802 > (9957) -2.33954429626465 > (9957) 3 > (9957) 2 $$$$ 12131116032D http://www.chemnavigator.com 14 15 0 0 0 0 0 0 0 0999 V2000 -0.0100 -0.5000 0.0000 C 0 0 0 0 0 0 -0.0100 0.5000 0.0000 C 0 0 0 0 0 0 0.8600 1.0100 0.0000 C 0 0 0 0 0 0 0.8600 2.0000 0.0000 C 0 0 0 0 0 0 -0.0100 2.5000 0.0000 N 0 0 0 0 0 0 -0.8700 2.0000 0.0000 C 0 0 0 0 0 0 -0.8800 1.0000 0.0000 C 0 0 0 0 0 0 -0.8600 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8600 -2.0000 0.0000 C 0 0 0 0 0 0 -0.0100 -2.5000 0.0000 C 0 0 0 0 0 0 0.8600 -2.0000 0.0000 C 0 0 0 0 0 0 0.8600 -1.0000 0.0000 N 0 0 0 0 0 0 1.7300 -2.5000 0.0000 O 0 0 0 0 0 0 -1.7300 -2.5000 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 12 2 0 2 3 2 0 2 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 2 0 9 10 1 0 9 14 1 0 10 11 2 0 11 12 1 0 11 13 1 0 M END > (9958) S931748 > (9958) C9H8N4O > (9958) 188.188873291016 > (9958) > (9958) 125 > (9958) F > (9958) 6 > (9958) MyriaScreenII > (9958) http://myriascreen.com/ > (9958) c1(c2ccncc2)nc(cc(n1)O)N > (9958) 6-amino-2-(4-pyridyl)pyrimidin-4-ol > (9958) 5 > (9958) 4 > (9958) 1 > (9958) -2.29572129249573 > (9958) -1.11423170566559 > (9958) 1 > (9958) 3 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -0.8200 -0.3200 0.0000 C 0 0 0 0 0 0 -0.0500 -0.3200 0.0000 N 0 0 0 0 0 0 0.6600 -1.0300 0.0000 N 0 0 0 0 0 0 0.6600 -1.8900 0.0000 C 0 0 0 0 0 0 1.4700 -2.3700 0.0000 N 0 0 0 0 0 0 2.2700 -1.9000 0.0000 N 0 0 0 0 0 0 2.2700 -1.0300 0.0000 C 0 0 0 0 0 0 -1.4700 -0.9800 0.0000 C 0 0 0 0 0 0 -2.2700 -0.5100 0.0000 C 0 0 0 0 0 0 -0.8200 0.6000 0.0000 N 0 0 0 0 0 0 0.0500 0.9800 0.0000 N 0 0 0 0 0 0 0.0500 1.9000 0.0000 C 0 0 0 0 0 0 0.8500 2.3700 0.0000 N 0 0 0 0 0 0 1.6500 1.9000 0.0000 N 0 0 0 0 0 0 1.6500 0.9800 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 10 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 10 11 1 0 11 12 1 0 11 15 1 0 12 13 2 0 13 14 1 0 14 15 2 0 M END > (9959) S934321 > (9959) C7H12N8 > (9959) 208.226196289063 > (9959) > (9959) 125 > (9959) G > (9959) 6 > (9959) MyriaScreenII > (9959) http://myriascreen.com/ > (9959) C(Nn1cnnc1)(CC)Nn1cnnc1 > (9959) 1,2,4-triazol-4-yl[(1,2,4-triazol-4-ylamino)propyl]amine > (9959) 8 > (9959) 4 > (9959) 3 > (9959) -3.06253242492676 > (9959) 1.39786732196808 > (9959) 0 > (9959) 2 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 0.9600 -0.3200 0.0000 C 0 0 0 0 0 0 1.7200 -0.3200 0.0000 N 0 0 0 0 0 0 2.4300 -1.0200 0.0000 N 0 0 0 0 0 0 2.4300 -1.8800 0.0000 C 0 0 0 0 0 0 3.2300 -2.3500 0.0000 N 0 0 0 0 0 0 4.0300 -1.8900 0.0000 N 0 0 0 0 0 0 4.0300 -1.0200 0.0000 C 0 0 0 0 0 0 0.3000 -0.9700 0.0000 C 0 0 0 0 0 0 -0.4900 -0.5100 0.0000 C 0 0 0 0 0 0 -1.3800 -1.0200 0.0000 C 0 0 0 0 0 0 -2.2600 -0.5100 0.0000 C 0 0 0 0 0 0 -3.1400 -1.0200 0.0000 C 0 0 0 0 0 0 -4.0300 -0.5100 0.0000 C 0 0 0 0 0 0 0.9600 0.6000 0.0000 N 0 0 0 0 0 0 1.8200 0.9700 0.0000 N 0 0 0 0 0 0 1.8200 1.8900 0.0000 C 0 0 0 0 0 0 2.6200 2.3500 0.0000 N 0 0 0 0 0 0 3.4100 1.8900 0.0000 N 0 0 0 0 0 0 3.4100 0.9700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 14 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 15 16 1 0 15 19 1 0 16 17 2 0 17 18 1 0 18 19 2 0 M END > (9960) S934348 > (9960) C11H20N8 > (9960) 264.333709716797 > (9960) > (9960) 125 > (9960) H > (9960) 6 > (9960) MyriaScreenII > (9960) http://myriascreen.com/ > (9960) C(Nn1cnnc1)(CCCCCC)Nn1cnnc1 > (9960) 1,2,4-triazol-4-yl[(1,2,4-triazol-4-ylamino)heptyl]amine > (9960) 8 > (9960) 4 > (9960) 7 > (9960) -3.98667144775391 > (9960) 3.38630557060242 > (9960) 0 > (9960) 2 $$$$ 12131116032D http://www.chemnavigator.com 24 26 0 0 0 0 0 0 0 0999 V2000 0.9900 0.9100 0.0000 C 0 0 0 0 0 0 1.9800 0.9100 0.0000 N 0 0 0 0 0 0 2.2700 -0.0400 0.0000 C 0 0 0 0 0 0 1.4900 -0.6100 0.0000 O 0 0 0 0 0 0 0.6800 -0.0300 0.0000 C 0 0 0 0 0 0 -0.2800 -0.3400 0.0000 N 0 0 0 0 0 0 -1.0400 0.3400 0.0000 C 0 0 0 0 0 0 -1.9900 0.0300 0.0000 C 0 0 0 0 0 0 -2.2000 -0.9400 0.0000 N 0 0 0 0 0 0 -3.1200 -1.3500 0.0000 C 0 0 0 0 0 0 -3.0200 -2.3400 0.0000 C 0 0 0 0 0 0 -2.0500 -2.5600 0.0000 C 0 0 0 0 0 0 -1.5400 -1.6900 0.0000 C 0 0 0 0 0 0 -2.7300 0.7000 0.0000 C 0 0 0 0 0 0 -2.6200 1.7000 0.0000 O 0 0 0 0 0 0 -3.5300 2.1100 0.0000 C 0 0 0 0 0 0 -4.2200 1.3500 0.0000 C 0 0 0 0 0 0 -3.7100 0.5000 0.0000 C 0 0 0 0 0 0 3.2100 -0.3500 0.0000 C 0 0 0 0 0 0 3.9600 0.3100 0.0000 C 0 0 0 0 0 0 4.2200 -0.3500 0.0000 C 0 0 0 0 0 0 3.4100 -1.3300 0.0000 C 0 0 0 0 0 0 0.4000 1.7400 0.0000 C 0 0 0 0 0 0 -0.1800 2.5600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 23 1 0 2 3 2 0 3 4 1 0 3 19 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 1 0 19 21 1 0 19 22 1 0 23 24 3 0 M END > (9961) ST096582 > (9961) C18H24N4O2 > (9961) 328.414306640625 > (9961) > (9961) 125 > (9961) A > (9961) 7 > (9961) MyriaScreenII > (9961) http://myriascreen.com/ > (9961) c1(nc(C(C)(C)C)oc1NCC(N1CCCC1)c1occc1)C#N > (9961) 2-(tert-butyl)-5-[(2-(2-furyl)-2-pyrrolidinylethyl)amino]-1,3-oxazole-4-carbon itrile > (9961) 6 > (9961) 4 > (9961) 3 > (9961) -4.3493537902832 > (9961) 2.93940186500549 > (9961) 2 > (9961) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.1100 1.7200 0.0000 C 0 0 0 0 0 0 -0.2100 0.7700 0.0000 C 0 0 0 0 0 0 0.5900 0.1700 0.0000 O 0 0 0 0 0 0 1.4100 0.7400 0.0000 C 0 0 0 0 0 0 1.1000 1.7100 0.0000 N 0 0 0 0 0 0 2.3500 0.4200 0.0000 C 0 0 0 0 0 0 3.1000 1.0900 0.0000 C 0 0 0 0 0 0 4.0500 0.7600 0.0000 C 0 0 0 0 0 0 2.9100 2.0600 0.0000 C 0 0 0 0 0 0 -1.1700 0.4800 0.0000 N 0 0 0 0 0 0 -1.4000 -0.4900 0.0000 C 0 0 0 0 0 0 -2.3600 -0.7800 0.0000 C 0 0 0 0 0 0 -2.5800 -1.7500 0.0000 C 0 0 0 0 0 0 -3.5100 -2.1400 0.0000 O 0 0 0 0 0 0 -3.4200 -3.1300 0.0000 C 0 0 0 0 0 0 -2.4300 -3.3500 0.0000 C 0 0 0 0 0 0 -1.9300 -2.5100 0.0000 C 0 0 0 0 0 0 -3.0900 -0.0900 0.0000 N 0 0 0 0 0 0 -2.8600 0.8800 0.0000 C 0 0 0 0 0 0 -4.0500 -0.3900 0.0000 C 0 0 0 0 0 0 -0.4700 2.5400 0.0000 C 0 0 0 0 0 0 -1.0500 3.3500 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 18 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 18 20 1 0 21 22 3 0 M END > (9962) ST096583 > (9962) C16H22N4O2 > (9962) 302.376434326172 > (9962) > (9962) 125 > (9962) B > (9962) 7 > (9962) MyriaScreenII > (9962) http://myriascreen.com/ > (9962) c1(c(oc(n1)CC(C)C)NCC(c1occc1)N(C)C)C#N > (9962) 5-{[2-(dimethylamino)-2-(2-furyl)ethyl]amino}-2-(2-methylpropyl)-1,3-oxazole-4 -carbonitrile > (9962) 6 > (9962) 4 > (9962) 5 > (9962) -4.00195741653442 > (9962) 2.21062636375427 > (9962) 2 > (9962) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -3.0200 0.0400 0.0000 C 0 0 0 0 0 0 -2.1500 -0.4700 0.0000 C 0 0 0 0 0 0 -1.4000 0.2000 0.0000 C 0 0 0 0 0 0 -1.8000 1.1200 0.0000 C 0 0 0 0 0 0 -2.8000 1.0100 0.0000 S 0 0 0 0 0 0 -1.3000 1.9800 0.0000 C 0 0 0 0 0 0 -0.4200 -0.0300 0.0000 C 0 0 0 0 0 0 -2.1600 -1.4700 0.0000 C 0 0 0 0 0 0 -3.0200 -1.9800 0.0000 N 0 0 0 0 0 0 -3.8900 -1.4600 0.0000 C 0 0 0 0 0 0 -3.8800 -0.4500 0.0000 N 0 0 0 0 0 0 -1.2900 -1.9800 0.0000 N 0 0 0 0 0 0 -0.4300 -1.4700 0.0000 C 0 0 0 0 0 0 0.4300 -1.9800 0.0000 C 0 0 0 0 0 0 1.3000 -1.4700 0.0000 C 0 0 0 0 0 0 2.1700 -1.9800 0.0000 C 0 0 0 0 0 0 3.0300 -1.4700 0.0000 C 0 0 0 0 0 0 3.8900 -1.9800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 2 0 3 7 1 0 4 5 1 0 4 6 1 0 8 9 2 0 8 12 1 0 9 10 1 0 10 11 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (9963) ST096585 > (9963) C14H21N3S > (9963) 263.406951904297 > (9963) > (9963) 125 > (9963) C > (9963) 7 > (9963) MyriaScreenII > (9963) http://myriascreen.com/ > (9963) c12c(c(C)c(s1)C)c(NCCCCCC)ncn2 > (9963) (5,6-dimethylthiopheno[3,2-e]pyrimidin-4-yl)hexylamine > (9963) 3 > (9963) 4 > (9963) 5 > (9963) -4.79457426071167 > (9963) 5.17658948898315 > (9963) 0 > (9963) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 -0.5700 0.9100 0.0000 C 0 0 0 0 0 0 0.4100 0.9100 0.0000 N 0 0 0 0 0 0 0.7100 -0.0600 0.0000 C 0 0 0 0 0 0 -0.1100 -0.6300 0.0000 O 0 0 0 0 0 0 -0.9000 -0.0300 0.0000 C 0 0 0 0 0 0 -1.8600 -0.3200 0.0000 N 0 0 0 0 0 0 -2.0900 -1.2900 0.0000 C 0 0 0 0 0 0 -3.0500 -1.5800 0.0000 C 0 0 0 0 0 0 -3.2800 -2.5500 0.0000 C 0 0 0 0 0 0 1.6600 -0.3800 0.0000 C 0 0 0 0 0 0 1.9600 -1.3400 0.0000 O 0 0 0 0 0 0 2.9600 -1.3400 0.0000 C 0 0 0 0 0 0 3.2800 -0.3800 0.0000 C 0 0 0 0 0 0 2.4800 0.2000 0.0000 C 0 0 0 0 0 0 -1.1600 1.7400 0.0000 C 0 0 0 0 0 0 -1.7400 2.5500 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 15 1 0 2 3 2 0 3 4 1 0 3 10 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 3 0 M END > (9964) ST096586 > (9964) C11H9N3O2 > (9964) 215.211486816406 > (9964) > (9964) 125 > (9964) D > (9964) 7 > (9964) MyriaScreenII > (9964) http://myriascreen.com/ > (9964) c1(nc(c2occc2)oc1NCC=C)C#N > (9964) 2-(2-furyl)-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile > (9964) 5 > (9964) 4 > (9964) 3 > (9964) -3.12998557090759 > (9964) 1.0412460565567 > (9964) 2 > (9964) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 -1.1100 2.3900 0.0000 C 0 0 0 0 0 0 -0.2700 3.0100 0.0000 N 0 0 0 0 0 0 0.5900 2.4000 0.0000 C 0 0 0 0 0 0 0.2700 1.4100 0.0000 O 0 0 0 0 0 0 -0.7700 1.4000 0.0000 C 0 0 0 0 0 0 -1.3700 0.5400 0.0000 N 0 0 0 0 0 0 -0.9600 -0.3600 0.0000 C 0 0 0 0 0 0 -1.5400 -1.1700 0.0000 C 0 0 0 0 0 0 -1.1200 -2.0600 0.0000 C 0 0 0 0 0 0 -0.1500 -2.2600 0.0000 O 0 0 0 0 0 0 -0.0400 -3.2300 0.0000 C 0 0 0 0 0 0 -0.9300 -3.6500 0.0000 C 0 0 0 0 0 0 -1.6000 -2.9300 0.0000 C 0 0 0 0 0 0 -2.5300 -1.0800 0.0000 N 0 0 0 0 0 0 -3.0900 -1.8900 0.0000 C 0 0 0 0 0 0 -2.9400 -0.1900 0.0000 C 0 0 0 0 0 0 1.5400 2.7300 0.0000 C 0 0 0 0 0 0 2.3200 2.1700 0.0000 O 0 0 0 0 0 0 3.0900 2.7400 0.0000 C 0 0 0 0 0 0 2.7900 3.6500 0.0000 C 0 0 0 0 0 0 1.8200 3.6400 0.0000 C 0 0 0 0 0 0 -2.1000 2.7000 0.0000 C 0 0 0 0 0 0 -3.0600 3.1100 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 22 1 0 2 3 2 0 3 4 1 0 3 17 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 20 21 1 0 22 23 3 0 M END > (9965) ST096587 > (9965) C16H16N4O3 > (9965) 312.328186035156 > (9965) > (9965) 125 > (9965) E > (9965) 7 > (9965) MyriaScreenII > (9965) http://myriascreen.com/ > (9965) c1(nc(c2occc2)oc1NCC(c1occc1)N(C)C)C#N > (9965) 5-{[2-(dimethylamino)-2-(2-furyl)ethyl]amino}-2-(2-furyl)-1,3-oxazole-4-carbon itrile > (9965) 7 > (9965) 4 > (9965) 4 > (9965) -3.73165321350098 > (9965) 1.44035983085632 > (9965) 3 > (9965) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 2.6200 -0.4600 0.0000 N 0 0 0 0 0 0 2.6100 0.5300 0.0000 C 0 0 0 0 0 0 3.5500 0.8600 0.0000 N 0 0 0 0 0 0 4.1500 0.0500 0.0000 N 0 0 0 0 0 0 3.5800 -0.7600 0.0000 C 0 0 0 0 0 0 1.7300 1.0200 0.0000 C 0 0 0 0 0 0 0.8700 0.5100 0.0000 C 0 0 0 0 0 0 0.8900 -0.4900 0.0000 C 0 0 0 0 0 0 1.7600 -0.9800 0.0000 N 0 0 0 0 0 0 0.0300 -1.0000 0.0000 N 0 0 0 0 0 0 -0.8400 -0.5100 0.0000 C 0 0 0 0 0 0 -1.7100 -1.0200 0.0000 C 0 0 0 0 0 0 -2.5800 -0.5300 0.0000 C 0 0 0 0 0 0 -3.4800 -0.9500 0.0000 S 0 0 0 0 0 0 -4.1500 -0.2100 0.0000 C 0 0 0 0 0 0 -3.6600 0.6600 0.0000 C 0 0 0 0 0 0 -2.6900 0.4700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 9 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 M END > (9966) ST096588 > (9966) C11H11N5S > (9966) 245.308044433594 > (9966) > (9966) 125 > (9966) F > (9966) 7 > (9966) MyriaScreenII > (9966) http://myriascreen.com/ > (9966) n12c(nnc2)ccc(n1)NCCc1sccc1 > (9966) 4-hydro-1,2,4-triazolo[4,3-e]pyridazin-6-yl(2-(2-thienyl)ethyl)amine > (9966) 5 > (9966) 4 > (9966) 3 > (9966) -3.96387076377869 > (9966) 3.1381664276123 > (9966) 0 > (9966) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 0.6600 0.4300 0.0000 C 0 0 0 0 0 0 1.6400 0.4200 0.0000 N 0 0 0 0 0 0 1.9500 -0.5400 0.0000 C 0 0 0 0 0 0 1.1400 -1.1100 0.0000 O 0 0 0 0 0 0 0.3400 -0.5100 0.0000 C 0 0 0 0 0 0 -0.6200 -0.8100 0.0000 N 0 0 0 0 0 0 -1.3600 -0.1200 0.0000 C 0 0 0 0 0 0 -2.3200 -0.4100 0.0000 C 0 0 0 0 0 0 -3.0400 0.2700 0.0000 C 0 0 0 0 0 0 -4.0300 0.0800 0.0000 S 0 0 0 0 0 0 -4.5000 0.9600 0.0000 C 0 0 0 0 0 0 -3.8200 1.6900 0.0000 C 0 0 0 0 0 0 -2.9200 1.2700 0.0000 C 0 0 0 0 0 0 -2.5400 -1.3900 0.0000 N 0 0 0 0 0 0 -3.5000 -1.6800 0.0000 C 0 0 0 0 0 0 -1.8100 -2.0700 0.0000 C 0 0 0 0 0 0 2.8900 -0.8600 0.0000 C 0 0 0 0 0 0 3.1900 -1.8200 0.0000 S 0 0 0 0 0 0 4.1800 -1.8300 0.0000 C 0 0 0 0 0 0 4.5000 -0.8700 0.0000 C 0 0 0 0 0 0 3.7100 -0.2900 0.0000 C 0 0 0 0 0 0 0.0800 1.2500 0.0000 C 0 0 0 0 0 0 -0.5000 2.0700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 22 1 0 2 3 2 0 3 4 1 0 3 17 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 21 2 0 18 19 1 0 19 20 2 0 20 21 1 0 22 23 3 0 M END > (9967) ST096591 > (9967) C16H16N4OS2 > (9967) 344.461395263672 > (9967) > (9967) 125 > (9967) G > (9967) 7 > (9967) MyriaScreenII > (9967) http://myriascreen.com/ > (9967) c1(nc(c2sccc2)oc1NCC(c1sccc1)N(C)C)C#N > (9967) 5-{[2-(dimethylamino)-2-(2-thienyl)ethyl]amino}-2-(2-thienyl)-1,3-oxazole-4-ca rbonitrile > (9967) 5 > (9967) 4 > (9967) 4 > (9967) -4.22684526443481 > (9967) 2.49515891075134 > (9967) 1 > (9967) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 1.4700 0.4300 0.0000 C 0 0 0 0 0 0 1.1400 -0.5100 0.0000 C 0 0 0 0 0 0 1.9400 -1.1100 0.0000 O 0 0 0 0 0 0 2.7600 -0.5400 0.0000 C 0 0 0 0 0 0 2.4500 0.4200 0.0000 N 0 0 0 0 0 0 3.6900 -0.8600 0.0000 C 0 0 0 0 0 0 0.1900 -0.8100 0.0000 N 0 0 0 0 0 0 -0.5500 -0.1200 0.0000 C 0 0 0 0 0 0 -1.5100 -0.4100 0.0000 C 0 0 0 0 0 0 -2.2400 0.2700 0.0000 C 0 0 0 0 0 0 -3.2200 0.0800 0.0000 S 0 0 0 0 0 0 -3.6900 0.9600 0.0000 C 0 0 0 0 0 0 -3.0100 1.6900 0.0000 C 0 0 0 0 0 0 -2.1100 1.2700 0.0000 C 0 0 0 0 0 0 -1.7300 -1.3900 0.0000 N 0 0 0 0 0 0 -2.6900 -1.6800 0.0000 C 0 0 0 0 0 0 -1.0000 -2.0700 0.0000 C 0 0 0 0 0 0 0.8900 1.2500 0.0000 C 0 0 0 0 0 0 0.3100 2.0700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 18 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 15 17 1 0 18 19 3 0 M END > (9968) ST096593 > (9968) C13H16N4OS > (9968) 276.362396240234 > (9968) > (9968) 125 > (9968) H > (9968) 7 > (9968) MyriaScreenII > (9968) http://myriascreen.com/ > (9968) c1(c(oc(n1)C)NCC(c1sccc1)N(C)C)C#N > (9968) 5-{[2-(dimethylamino)-2-(2-thienyl)ethyl]amino}-2-methyl-1,3-oxazole-4-carboni trile > (9968) 5 > (9968) 4 > (9968) 3 > (9968) -3.54497528076172 > (9968) 1.23522090911865 > (9968) 1 > (9968) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 23 0 0 0 0 0 0 0 0999 V2000 0.9900 0.4300 0.0000 C 0 0 0 0 0 0 1.9700 0.4200 0.0000 N 0 0 0 0 0 0 2.2800 -0.5400 0.0000 C 0 0 0 0 0 0 1.4600 -1.1100 0.0000 O 0 0 0 0 0 0 0.6600 -0.5100 0.0000 C 0 0 0 0 0 0 -0.3000 -0.8100 0.0000 N 0 0 0 0 0 0 -1.0300 -0.1200 0.0000 C 0 0 0 0 0 0 -1.9900 -0.4100 0.0000 C 0 0 0 0 0 0 -2.7200 0.2700 0.0000 C 0 0 0 0 0 0 -3.7000 0.0800 0.0000 S 0 0 0 0 0 0 -4.1800 0.9600 0.0000 C 0 0 0 0 0 0 -3.4900 1.6900 0.0000 C 0 0 0 0 0 0 -2.5900 1.2700 0.0000 C 0 0 0 0 0 0 -2.2100 -1.3900 0.0000 N 0 0 0 0 0 0 -1.4800 -2.0700 0.0000 C 0 0 0 0 0 0 -3.1700 -1.6800 0.0000 C 0 0 0 0 0 0 3.2200 -0.8600 0.0000 C 0 0 0 0 0 0 3.4200 -1.8400 0.0000 C 0 0 0 0 0 0 3.9700 -0.2100 0.0000 C 0 0 0 0 0 0 4.1800 -1.1200 0.0000 C 0 0 0 0 0 0 0.4100 1.2500 0.0000 C 0 0 0 0 0 0 -0.1800 2.0700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 21 1 0 2 3 2 0 3 4 1 0 3 17 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 21 22 3 0 M END > (9969) ST096595 > (9969) C16H22N4OS > (9969) 318.443054199219 > (9969) > (9969) 125 > (9969) A > (9969) 8 > (9969) MyriaScreenII > (9969) http://myriascreen.com/ > (9969) c1(nc(C(C)(C)C)oc1NCC(c1sccc1)N(C)C)C#N > (9969) 5-{[2-(dimethylamino)-2-(2-thienyl)ethyl]amino}-2-(tert-butyl)-1,3-oxazole-4-c arbonitrile > (9969) 5 > (9969) 4 > (9969) 3 > (9969) -4.23698425292969 > (9969) 2.72545623779297 > (9969) 1 > (9969) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.4100 -0.0500 0.0000 C 0 0 0 0 0 0 -0.7100 0.9100 0.0000 C 0 0 0 0 0 0 -1.6900 0.9300 0.0000 C 0 0 0 0 0 0 -2.0100 -0.0200 0.0000 C 0 0 0 0 0 0 -1.2200 -0.6200 0.0000 S 0 0 0 0 0 0 -3.0200 0.0000 0.0000 C 0 0 0 0 0 0 -3.3100 0.9600 0.0000 C 0 0 0 0 0 0 -2.4900 1.5300 0.0000 C 0 0 0 0 0 0 -0.1100 1.7200 0.0000 C 0 0 0 0 0 0 0.8900 1.6000 0.0000 O 0 0 0 0 0 0 -0.5100 2.6400 0.0000 N 0 0 0 0 0 0 0.5400 -0.3700 0.0000 N 0 0 0 0 0 0 0.7400 -1.3600 0.0000 C 0 0 0 0 0 0 1.6900 -1.6800 0.0000 C 0 0 0 0 0 0 1.9800 -2.6200 0.0000 N 0 0 0 0 0 0 2.9700 -2.6400 0.0000 N 0 0 0 0 0 0 3.3100 -1.6900 0.0000 S 0 0 0 0 0 0 2.5200 -1.0900 0.0000 C 0 0 0 0 0 0 -0.0100 -2.0200 0.0000 O 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 12 1 0 2 3 1 0 2 9 1 0 3 4 2 0 3 8 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 9 10 2 0 9 11 1 0 12 13 1 0 13 14 1 0 13 19 2 0 14 15 1 0 14 18 2 0 15 16 2 0 16 17 1 0 17 18 1 0 M END > (9970) ST096598 > (9970) C11H10N4O2S2 > (9970) 294.358154296875 > (9970) 1/3CH3COOH > (9970) 125 > (9970) B > (9970) 8 > (9970) MyriaScreenII > (9970) http://myriascreen.com/ > (9970) c1(c(c2CCCc2s1)C(=O)N)NC(c1nnsc1)=O > (9970) 2-(1,2,3-thiadiazol-4-ylcarbonylamino)-4,5,6-trihydrocyclopenta[2,1-b]thiophen e-3-carboxamide > (9970) 6 > (9970) 4 > (9970) 2 > (9970) -3.43806505203247 > (9970) 1.67470061779022 > (9970) 2 > (9970) 3 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.4400 1.2000 0.0000 C 0 0 0 0 0 0 1.1600 0.2400 0.0000 C 0 0 0 0 0 0 1.9900 -0.3200 0.0000 O 0 0 0 0 0 0 2.7700 0.3000 0.0000 C 0 0 0 0 0 0 2.4200 1.2500 0.0000 N 0 0 0 0 0 0 3.7400 0.0300 0.0000 C 0 0 0 0 0 0 0.2300 -0.1000 0.0000 N 0 0 0 0 0 0 -0.5400 0.5400 0.0000 C 0 0 0 0 0 0 -1.4700 0.1900 0.0000 C 0 0 0 0 0 0 -2.2400 0.8300 0.0000 C 0 0 0 0 0 0 -3.2100 0.5900 0.0000 S 0 0 0 0 0 0 -3.7400 1.4400 0.0000 C 0 0 0 0 0 0 -3.0900 2.2100 0.0000 C 0 0 0 0 0 0 -2.1700 1.8500 0.0000 C 0 0 0 0 0 0 -1.6500 -0.8000 0.0000 N 0 0 0 0 0 0 -2.5900 -1.1400 0.0000 C 0 0 0 0 0 0 -2.7600 -2.1200 0.0000 C 0 0 0 0 0 0 -2.0000 -2.7600 0.0000 O 0 0 0 0 0 0 -1.0600 -2.4200 0.0000 C 0 0 0 0 0 0 -0.8800 -1.4400 0.0000 C 0 0 0 0 0 0 0.8100 1.9800 0.0000 C 0 0 0 0 0 0 0.1900 2.7600 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 3 0 M END > (9971) ST096600 > (9971) C15H18N4O2S > (9971) 318.399688720703 > (9971) > (9971) 125 > (9971) C > (9971) 8 > (9971) MyriaScreenII > (9971) http://myriascreen.com/ > (9971) c1(c(oc(n1)C)NCC(c1sccc1)N1CCOCC1)C#N > (9971) 2-methyl-5-[(2-morpholin-4-yl-2-(2-thienyl)ethyl)amino]-1,3-oxazole-4-carbonit rile > (9971) 6 > (9971) 4 > (9971) 3 > (9971) -3.58303475379944 > (9971) 0.753023266792297 > (9971) 2 > (9971) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.6300 1.2000 0.0000 C 0 0 0 0 0 0 1.6100 1.2500 0.0000 N 0 0 0 0 0 0 1.9600 0.3000 0.0000 C 0 0 0 0 0 0 1.1900 -0.3200 0.0000 O 0 0 0 0 0 0 0.3600 0.2400 0.0000 C 0 0 0 0 0 0 -0.5800 -0.1000 0.0000 N 0 0 0 0 0 0 -1.3400 0.5400 0.0000 C 0 0 0 0 0 0 -2.2800 0.1900 0.0000 C 0 0 0 0 0 0 -3.0500 0.8300 0.0000 C 0 0 0 0 0 0 -4.0100 0.5900 0.0000 S 0 0 0 0 0 0 -4.5400 1.4400 0.0000 C 0 0 0 0 0 0 -3.9000 2.2100 0.0000 C 0 0 0 0 0 0 -2.9800 1.8500 0.0000 C 0 0 0 0 0 0 -2.4600 -0.8000 0.0000 N 0 0 0 0 0 0 -3.4000 -1.1400 0.0000 C 0 0 0 0 0 0 -3.5700 -2.1200 0.0000 C 0 0 0 0 0 0 -2.8100 -2.7600 0.0000 O 0 0 0 0 0 0 -1.8700 -2.4200 0.0000 C 0 0 0 0 0 0 -1.6900 -1.4400 0.0000 C 0 0 0 0 0 0 2.9300 0.0300 0.0000 C 0 0 0 0 0 0 3.2800 -0.9100 0.0000 O 0 0 0 0 0 0 4.2700 -0.8600 0.0000 C 0 0 0 0 0 0 4.5400 0.1200 0.0000 C 0 0 0 0 0 0 3.7100 0.6500 0.0000 C 0 0 0 0 0 0 0.0100 1.9800 0.0000 C 0 0 0 0 0 0 -0.6200 2.7600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 25 1 0 2 3 2 0 3 4 1 0 3 20 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 2 0 23 24 1 0 25 26 3 0 M END > (9972) ST096601 > (9972) C18H18N4O3S > (9972) 370.432067871094 > (9972) > (9972) 125 > (9972) D > (9972) 8 > (9972) MyriaScreenII > (9972) http://myriascreen.com/ > (9972) c1(nc(c2occc2)oc1NCC(c1sccc1)N1CCOCC1)C#N > (9972) 2-(2-furyl)-5-[(2-morpholin-4-yl-2-(2-thienyl)ethyl)amino]-1,3-oxazole-4-carbo nitrile > (9972) 7 > (9972) 4 > (9972) 4 > (9972) -4.0052170753479 > (9972) 1.47347128391266 > (9972) 3 > (9972) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.6300 1.2000 0.0000 C 0 0 0 0 0 0 1.6100 1.2500 0.0000 N 0 0 0 0 0 0 1.9600 0.3000 0.0000 C 0 0 0 0 0 0 1.1900 -0.3200 0.0000 O 0 0 0 0 0 0 0.3600 0.2400 0.0000 C 0 0 0 0 0 0 -0.5800 -0.1000 0.0000 N 0 0 0 0 0 0 -1.3400 0.5400 0.0000 C 0 0 0 0 0 0 -2.2800 0.1900 0.0000 C 0 0 0 0 0 0 -3.0500 0.8300 0.0000 C 0 0 0 0 0 0 -4.0100 0.5900 0.0000 S 0 0 0 0 0 0 -4.5400 1.4400 0.0000 C 0 0 0 0 0 0 -3.9000 2.2100 0.0000 C 0 0 0 0 0 0 -2.9800 1.8500 0.0000 C 0 0 0 0 0 0 -2.4600 -0.8000 0.0000 N 0 0 0 0 0 0 -3.4000 -1.1400 0.0000 C 0 0 0 0 0 0 -3.5700 -2.1200 0.0000 C 0 0 0 0 0 0 -2.8100 -2.7600 0.0000 O 0 0 0 0 0 0 -1.8700 -2.4200 0.0000 C 0 0 0 0 0 0 -1.6900 -1.4400 0.0000 C 0 0 0 0 0 0 2.9300 0.0300 0.0000 C 0 0 0 0 0 0 3.2800 -0.9100 0.0000 S 0 0 0 0 0 0 4.2700 -0.8600 0.0000 C 0 0 0 0 0 0 4.5400 0.1200 0.0000 C 0 0 0 0 0 0 3.7100 0.6500 0.0000 C 0 0 0 0 0 0 0.0100 1.9800 0.0000 C 0 0 0 0 0 0 -0.6200 2.7600 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 25 1 0 2 3 2 0 3 4 1 0 3 20 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 2 0 23 24 1 0 25 26 3 0 M END > (9973) ST096602 > (9973) C18H18N4O2S2 > (9973) 386.498687744141 > (9973) > (9973) 125 > (9973) E > (9973) 8 > (9973) MyriaScreenII > (9973) http://myriascreen.com/ > (9973) c1(nc(c2sccc2)oc1NCC(c1sccc1)N1CCOCC1)C#N > (9973) 5-[(2-morpholin-4-yl-2-(2-thienyl)ethyl)amino]-2-(2-thienyl)-1,3-oxazole-4-car bonitrile > (9973) 6 > (9973) 4 > (9973) 4 > (9973) -4.26490783691406 > (9973) 2.01296520233154 > (9973) 2 > (9973) 1 $$$$ 12131116032D http://www.chemnavigator.com 23 25 0 0 0 0 0 0 0 0999 V2000 1.3100 1.2000 0.0000 C 0 0 0 0 0 0 1.0400 0.2400 0.0000 C 0 0 0 0 0 0 1.8700 -0.3200 0.0000 O 0 0 0 0 0 0 2.6500 0.3000 0.0000 C 0 0 0 0 0 0 2.2900 1.2500 0.0000 N 0 0 0 0 0 0 3.6100 0.0300 0.0000 C 0 0 0 0 0 0 3.8600 -0.9300 0.0000 C 0 0 0 0 0 0 0.1000 -0.1000 0.0000 N 0 0 0 0 0 0 -0.6700 0.5300 0.0000 C 0 0 0 0 0 0 -1.6000 0.1900 0.0000 C 0 0 0 0 0 0 -2.3700 0.8300 0.0000 C 0 0 0 0 0 0 -3.3400 0.5900 0.0000 S 0 0 0 0 0 0 -3.8600 1.4400 0.0000 C 0 0 0 0 0 0 -3.2200 2.2200 0.0000 C 0 0 0 0 0 0 -2.3000 1.8500 0.0000 C 0 0 0 0 0 0 -1.7800 -0.7900 0.0000 N 0 0 0 0 0 0 -2.7200 -1.1400 0.0000 C 0 0 0 0 0 0 -2.8900 -2.1200 0.0000 C 0 0 0 0 0 0 -2.1300 -2.7700 0.0000 O 0 0 0 0 0 0 -1.1900 -2.4300 0.0000 C 0 0 0 0 0 0 -1.0100 -1.4400 0.0000 C 0 0 0 0 0 0 0.6900 1.9800 0.0000 C 0 0 0 0 0 0 0.0600 2.7700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 22 1 0 2 3 1 0 2 8 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 16 21 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 22 23 3 0 M END > (9974) ST096603 > (9974) C16H20N4O2S > (9974) 332.426574707031 > (9974) > (9974) 125 > (9974) F > (9974) 8 > (9974) MyriaScreenII > (9974) http://myriascreen.com/ > (9974) c1(c(oc(n1)CC)NCC(c1sccc1)N1CCOCC1)C#N > (9974) 2-ethyl-5-[(2-morpholin-4-yl-2-(2-thienyl)ethyl)amino]-1,3-oxazole-4-carbonitr ile > (9974) 6 > (9974) 4 > (9974) 4 > (9974) -3.81370425224304 > (9974) 1.24976885318756 > (9974) 2 > (9974) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.6000 1.2000 0.0000 C 0 0 0 0 0 0 0.3300 0.2400 0.0000 C 0 0 0 0 0 0 1.1500 -0.3200 0.0000 O 0 0 0 0 0 0 1.9300 0.3000 0.0000 C 0 0 0 0 0 0 1.5800 1.2500 0.0000 N 0 0 0 0 0 0 2.8900 0.0300 0.0000 C 0 0 0 0 0 0 3.6100 0.7400 0.0000 C 0 0 0 0 0 0 4.5700 0.4700 0.0000 C 0 0 0 0 0 0 3.3600 1.7000 0.0000 C 0 0 0 0 0 0 -0.6100 -0.1000 0.0000 N 0 0 0 0 0 0 -1.3800 0.5300 0.0000 C 0 0 0 0 0 0 -2.3200 0.1900 0.0000 C 0 0 0 0 0 0 -3.0800 0.8300 0.0000 C 0 0 0 0 0 0 -4.0500 0.5900 0.0000 S 0 0 0 0 0 0 -4.5700 1.4400 0.0000 C 0 0 0 0 0 0 -3.9300 2.2200 0.0000 C 0 0 0 0 0 0 -3.0100 1.8500 0.0000 C 0 0 0 0 0 0 -2.4900 -0.7900 0.0000 N 0 0 0 0 0 0 -3.4400 -1.1400 0.0000 C 0 0 0 0 0 0 -3.6000 -2.1200 0.0000 C 0 0 0 0 0 0 -2.8400 -2.7700 0.0000 O 0 0 0 0 0 0 -1.9000 -2.4300 0.0000 C 0 0 0 0 0 0 -1.7200 -1.4400 0.0000 C 0 0 0 0 0 0 -0.0300 1.9800 0.0000 C 0 0 0 0 0 0 -0.6500 2.7700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 18 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 24 25 3 0 M END > (9975) ST096605 > (9975) C18H24N4O2S > (9975) 360.480316162109 > (9975) > (9975) 125 > (9975) G > (9975) 8 > (9975) MyriaScreenII > (9975) http://myriascreen.com/ > (9975) c1(c(oc(n1)CC(C)C)NCC(c1sccc1)N1CCOCC1)C#N > (9975) 2-(2-methylpropyl)-5-[(2-morpholin-4-yl-2-(2-thienyl)ethyl)amino]-1,3-oxazole- 4-carbonitrile > (9975) 6 > (9975) 4 > (9975) 5 > (9975) -4.27551126480103 > (9975) 2.24372792243958 > (9975) 2 > (9975) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 2.2700 -1.0700 0.0000 C 0 0 0 0 0 0 1.9600 -0.1200 0.0000 C 0 0 0 0 0 0 1.2900 -0.8600 0.0000 C 0 0 0 0 0 0 0.3300 -1.1700 0.0000 C 0 0 0 0 0 0 -0.4000 -0.5000 0.0000 N 0 0 0 0 0 0 -1.3600 -0.8100 0.0000 C 0 0 0 0 0 0 -2.1700 -0.2100 0.0000 C 0 0 0 0 0 0 -2.9700 -0.8100 0.0000 S 0 0 0 0 0 0 -3.8600 -1.2700 0.0000 O 0 0 0 0 0 0 -3.4400 0.0700 0.0000 O 0 0 0 0 0 0 -2.6700 -1.7600 0.0000 C 0 0 0 0 0 0 -1.6700 -1.7600 0.0000 C 0 0 0 0 0 0 0.1300 -2.1500 0.0000 O 0 0 0 0 0 0 2.1600 0.8600 0.0000 C 0 0 0 0 0 0 3.1200 1.1700 0.0000 C 0 0 0 0 0 0 3.3200 2.1500 0.0000 C 0 0 0 0 0 0 3.8600 0.5000 0.0000 C 0 0 0 0 0 0 2.2700 -2.0600 0.0000 C 0 0 0 0 0 0 3.2700 -1.0600 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 18 1 0 1 19 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 1 0 4 13 2 0 5 6 1 0 6 7 1 0 6 12 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 14 15 2 0 15 16 1 0 15 17 1 0 M END > (9976) ST096608 > (9976) C14H23NO3S > (9976) 285.407562255859 > (9976) > (9976) 125 > (9976) H > (9976) 8 > (9976) MyriaScreenII > (9976) http://myriascreen.com/ > (9976) C1(C(\C=C(\C)C)C1C(NC1CS(=O)(=O)CC1)=O)(C)C > (9976) [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-N-(1,1-dioxothiolan-3-yl)car boxamide > (9976) 4 > (9976) 4 > (9976) 3 > (9976) -4.00126934051514 > (9976) 2.57899498939514 > (9976) 3 > (9976) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.4700 1.0600 0.0000 C 0 0 0 0 0 0 1.1400 0.1200 0.0000 C 0 0 0 0 0 0 1.9400 -0.4800 0.0000 O 0 0 0 0 0 0 2.7500 0.0900 0.0000 C 0 0 0 0 0 0 2.4500 1.0500 0.0000 N 0 0 0 0 0 0 3.6900 -0.2400 0.0000 C 0 0 0 0 0 0 0.1900 -0.1700 0.0000 N 0 0 0 0 0 0 -0.5500 0.5200 0.0000 C 0 0 0 0 0 0 -1.5100 0.2300 0.0000 C 0 0 0 0 0 0 -2.2400 0.9100 0.0000 C 0 0 0 0 0 0 -3.2200 0.7200 0.0000 S 0 0 0 0 0 0 -3.6900 1.6100 0.0000 C 0 0 0 0 0 0 -3.0100 2.3400 0.0000 C 0 0 0 0 0 0 -2.1100 1.9100 0.0000 C 0 0 0 0 0 0 -1.7400 -0.7500 0.0000 N 0 0 0 0 0 0 -1.0100 -1.4400 0.0000 C 0 0 0 0 0 0 -1.2400 -2.4000 0.0000 C 0 0 0 0 0 0 -2.2000 -2.7000 0.0000 C 0 0 0 0 0 0 -2.9300 -2.0200 0.0000 C 0 0 0 0 0 0 -2.7000 -1.0400 0.0000 C 0 0 0 0 0 0 0.8800 1.8800 0.0000 C 0 0 0 0 0 0 0.3100 2.7000 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 14 2 0 11 12 1 0 12 13 2 0 13 14 1 0 15 16 1 0 15 20 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 3 0 M END > (9977) ST096611 > (9977) C16H20N4OS > (9977) 316.427154541016 > (9977) > (9977) 125 > (9977) A > (9977) 9 > (9977) MyriaScreenII > (9977) http://myriascreen.com/ > (9977) c1(c(oc(n1)C)NCC(c1sccc1)N1CCCCC1)C#N > (9977) 2-methyl-5-[(2-piperidyl-2-(2-thienyl)ethyl)amino]-1,3-oxazole-4-carbonitrile > (9977) 5 > (9977) 4 > (9977) 3 > (9977) -4.1244912147522 > (9977) 2.46219038963318 > (9977) 1 > (9977) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 1.4500 1.1200 0.0000 C 0 0 0 0 0 0 1.1500 0.1700 0.0000 C 0 0 0 0 0 0 1.9600 -0.4200 0.0000 O 0 0 0 0 0 0 2.7600 0.1700 0.0000 C 0 0 0 0 0 0 2.4400 1.1400 0.0000 N 0 0 0 0 0 0 3.7100 -0.1300 0.0000 C 0 0 0 0 0 0 0.2000 -0.1400 0.0000 N 0 0 0 0 0 0 -0.5400 0.5200 0.0000 C 0 0 0 0 0 0 -1.4900 0.2100 0.0000 C 0 0 0 0 0 0 -1.7000 -0.7700 0.0000 N 0 0 0 0 0 0 -2.6500 -1.0800 0.0000 C 0 0 0 0 0 0 -2.8600 -2.0500 0.0000 C 0 0 0 0 0 0 -2.1200 -2.7300 0.0000 C 0 0 0 0 0 0 -1.1700 -2.4200 0.0000 C 0 0 0 0 0 0 -0.9500 -1.4400 0.0000 C 0 0 0 0 0 0 -2.2400 0.8800 0.0000 C 0 0 0 0 0 0 -3.2100 0.6600 0.0000 O 0 0 0 0 0 0 -3.7100 1.5300 0.0000 C 0 0 0 0 0 0 -3.0400 2.2700 0.0000 C 0 0 0 0 0 0 -2.1400 1.8800 0.0000 C 0 0 0 0 0 0 0.8600 1.9200 0.0000 C 0 0 0 0 0 0 0.2600 2.7300 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 21 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 16 1 0 10 11 1 0 10 15 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 20 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 22 3 0 M END > (9978) ST096618 > (9978) C16H20N4O2 > (9978) 300.360565185547 > (9978) > (9978) 125 > (9978) B > (9978) 9 > (9978) MyriaScreenII > (9978) http://myriascreen.com/ > (9978) c1(c(oc(n1)C)NCC(N1CCCCC1)c1occc1)C#N > (9978) 5-[(2-(2-furyl)-2-piperidylethyl)amino]-2-methyl-1,3-oxazole-4-carbonitrile > (9978) 6 > (9978) 4 > (9978) 3 > (9978) -3.88899040222168 > (9978) 1.94688665866852 > (9978) 2 > (9978) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 -2.4600 0.9600 0.0000 S 0 0 0 0 0 0 -1.7600 0.2500 0.0000 C 0 0 0 0 0 0 -0.8600 0.7000 0.0000 C 0 0 0 0 0 0 0.0300 0.2500 0.0000 N 0 0 0 0 0 0 0.9000 0.7500 0.0000 C 0 0 0 0 0 0 1.7700 0.2600 0.0000 C 0 0 0 0 0 0 1.8700 -0.7400 0.0000 O 0 0 0 0 0 0 2.8400 -0.9400 0.0000 C 0 0 0 0 0 0 3.3400 -0.0600 0.0000 C 0 0 0 0 0 0 2.6800 0.6600 0.0000 C 0 0 0 0 0 0 3.2600 -1.8500 0.0000 C 0 0 0 0 0 0 -1.0200 1.6900 0.0000 C 0 0 0 0 0 0 -2.0100 1.8500 0.0000 C 0 0 0 0 0 0 -3.3400 1.4200 0.0000 O 0 0 0 0 0 0 -2.9500 0.0900 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 14 2 0 1 15 2 0 2 3 1 0 3 4 1 0 3 12 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 12 13 1 0 M END > (9979) ST096624 > (9979) C10H15NO3S > (9979) 229.300033569336 > (9979) HCl > (9979) 125 > (9979) C > (9979) 9 > (9979) MyriaScreenII > (9979) http://myriascreen.com/ > (9979) S1(CC(NCc2oc(C)cc2)CC1)(=O)=O > (9979) 3-{[(5-methyl-2-furyl)methyl]amino}thiolane-1,1-dione > (9979) 4 > (9979) 4 > (9979) 3 > (9979) -2.86766052246094 > (9979) -0.158599555492401 > (9979) 3 > (9979) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 -0.4300 1.1900 0.0000 C 0 0 0 0 0 0 -1.3400 1.5700 0.0000 C 0 0 0 0 0 0 -1.9800 0.8300 0.0000 C 0 0 0 0 0 0 -1.4700 0.0000 0.0000 O 0 0 0 0 0 0 -0.5100 0.2100 0.0000 N 0 0 0 0 0 0 -2.9400 0.9200 0.0000 C 0 0 0 0 0 0 -3.5900 0.1900 0.0000 S 0 0 0 0 0 0 -4.4900 0.5700 0.0000 C 0 0 0 0 0 0 -4.4000 1.5400 0.0000 C 0 0 0 0 0 0 -3.4400 1.7600 0.0000 C 0 0 0 0 0 0 0.4100 1.6900 0.0000 C 0 0 0 0 0 0 1.2500 1.2100 0.0000 N 0 0 0 0 0 0 1.2600 0.2400 0.0000 C 0 0 0 0 0 0 2.1200 -0.2300 0.0000 C 0 0 0 0 0 0 2.1300 -1.2100 0.0000 N 0 0 0 0 0 0 1.2900 -1.6800 0.0000 C 0 0 0 0 0 0 1.2800 -2.6600 0.0000 C 0 0 0 0 0 0 2.9600 -2.6500 0.0000 C 0 0 0 0 0 0 2.9800 -1.6500 0.0000 C 0 0 0 0 0 0 2.9500 0.2600 0.0000 C 0 0 0 0 0 0 3.8500 -0.1200 0.0000 O 0 0 0 0 0 0 4.4900 0.6100 0.0000 C 0 0 0 0 0 0 3.9900 1.4500 0.0000 C 0 0 0 0 0 0 3.0400 1.2400 0.0000 C 0 0 0 0 0 0 0.3900 2.6600 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 11 1 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 25 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 19 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 2 0 23 24 1 0 M END > (9980) ST096626 > (9980) C18H19N3O3S > (9980) 357.433288574219 > (9980) > (9980) 125 > (9980) D > (9980) 9 > (9980) MyriaScreenII > (9980) http://myriascreen.com/ > (9980) c1(cc(c2sccc2)on1)C(NCC(N1CCCC1)c1occc1)=O > (9980) N-(2-(2-furyl)-2-pyrrolidinylethyl)(5-(2-thienyl)isoxazol-3-yl)carboxamide > (9980) 6 > (9980) 4 > (9980) 5 > (9980) -4.57332134246826 > (9980) 3.48543906211853 > (9980) 3 > (9980) 1 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 0.6400 1.2100 0.0000 C 0 0 0 0 0 0 1.6300 1.2600 0.0000 N 0 0 0 0 0 0 1.9800 0.3200 0.0000 C 0 0 0 0 0 0 1.2000 -0.3100 0.0000 O 0 0 0 0 0 0 0.3800 0.2500 0.0000 C 0 0 0 0 0 0 -0.5600 -0.1000 0.0000 N 0 0 0 0 0 0 -1.3400 0.5400 0.0000 C 0 0 0 0 0 0 -2.2700 0.2000 0.0000 C 0 0 0 0 0 0 -3.0500 0.8300 0.0000 C 0 0 0 0 0 0 -4.0100 0.5900 0.0000 S 0 0 0 0 0 0 -4.5400 1.4400 0.0000 C 0 0 0 0 0 0 -3.9100 2.2000 0.0000 C 0 0 0 0 0 0 -2.9900 1.8500 0.0000 C 0 0 0 0 0 0 -2.4400 -0.7900 0.0000 N 0 0 0 0 0 0 -3.3900 -1.1500 0.0000 C 0 0 0 0 0 0 -3.5600 -2.1300 0.0000 C 0 0 0 0 0 0 -2.7900 -2.7700 0.0000 C 0 0 0 0 0 0 -1.8500 -2.4300 0.0000 C 0 0 0 0 0 0 -1.6800 -1.4400 0.0000 C 0 0 0 0 0 0 2.9400 0.0500 0.0000 C 0 0 0 0 0 0 3.2900 -0.8900 0.0000 O 0 0 0 0 0 0 4.2800 -0.8400 0.0000 C 0 0 0 0 0 0 4.5400 0.1400 0.0000 C 0 0 0 0 0 0 3.7200 0.6700 0.0000 C 0 0 0 0 0 0 0.0100 1.9900 0.0000 C 0 0 0 0 0 0 -0.6100 2.7700 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 25 1 0 2 3 2 0 3 4 1 0 3 20 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 13 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 19 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 1 0 20 24 2 0 21 22 1 0 22 23 2 0 23 24 1 0 25 26 3 0 M END > (9981) ST096628 > (9981) C19H20N4O2S > (9981) 368.459564208984 > (9981) > (9981) 125 > (9981) E > (9981) 9 > (9981) MyriaScreenII > (9981) http://myriascreen.com/ > (9981) c1(nc(c2occc2)oc1NCC(c1sccc1)N1CCCCC1)C#N > (9981) 2-(2-furyl)-5-[(2-piperidyl-2-(2-thienyl)ethyl)amino]-1,3-oxazole-4-carbonitri le > (9981) 6 > (9981) 4 > (9981) 4 > (9981) -4.54666090011597 > (9981) 3.18262577056885 > (9981) 2 > (9981) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 27 0 0 0 0 0 0 0 0999 V2000 0.6100 1.2100 0.0000 C 0 0 0 0 0 0 0.3400 0.2500 0.0000 C 0 0 0 0 0 0 1.1700 -0.3100 0.0000 O 0 0 0 0 0 0 1.9400 0.3200 0.0000 C 0 0 0 0 0 0 1.5900 1.2600 0.0000 N 0 0 0 0 0 0 2.9100 0.0500 0.0000 C 0 0 0 0 0 0 3.6100 0.7500 0.0000 C 0 0 0 0 0 0 4.5800 0.4800 0.0000 C 0 0 0 0 0 0 3.3700 1.7100 0.0000 C 0 0 0 0 0 0 -0.6000 -0.1000 0.0000 N 0 0 0 0 0 0 -1.3700 0.5400 0.0000 C 0 0 0 0 0 0 -2.3100 0.2000 0.0000 C 0 0 0 0 0 0 -3.0800 0.8300 0.0000 C 0 0 0 0 0 0 -4.0400 0.5900 0.0000 S 0 0 0 0 0 0 -4.5800 1.4400 0.0000 C 0 0 0 0 0 0 -3.9400 2.2100 0.0000 C 0 0 0 0 0 0 -3.0200 1.8500 0.0000 C 0 0 0 0 0 0 -2.4700 -0.7900 0.0000 N 0 0 0 0 0 0 -3.4200 -1.1500 0.0000 C 0 0 0 0 0 0 -3.5900 -2.1300 0.0000 C 0 0 0 0 0 0 -2.8200 -2.7700 0.0000 C 0 0 0 0 0 0 -1.8800 -2.4300 0.0000 C 0 0 0 0 0 0 -1.7100 -1.4400 0.0000 C 0 0 0 0 0 0 -0.0200 1.9900 0.0000 C 0 0 0 0 0 0 -0.6500 2.7700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 24 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 18 1 0 13 14 1 0 13 17 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 19 1 0 18 23 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 24 25 3 0 M END > (9982) ST096629 > (9982) C19H26N4OS > (9982) 358.5078125 > (9982) > (9982) 125 > (9982) F > (9982) 9 > (9982) MyriaScreenII > (9982) http://myriascreen.com/ > (9982) c1(c(oc(n1)CC(C)C)NCC(c1sccc1)N1CCCCC1)C#N > (9982) 2-(2-methylpropyl)-5-[(2-piperidyl-2-(2-thienyl)ethyl)amino]-1,3-oxazole-4-car bonitrile > (9982) 5 > (9982) 4 > (9982) 5 > (9982) -4.81696891784668 > (9982) 3.95289659500122 > (9982) 1 > (9982) 1 $$$$ 12131116032D http://www.chemnavigator.com 16 17 0 0 0 0 0 0 0 0999 V2000 0.1500 0.1800 0.0000 N 0 0 0 0 0 0 0.2500 1.1700 0.0000 C 0 0 0 0 0 0 1.2300 1.3800 0.0000 C 0 0 0 0 0 0 1.7300 0.5100 0.0000 C 0 0 0 0 0 0 1.0600 -0.2300 0.0000 C 0 0 0 0 0 0 2.7300 0.4200 0.0000 C 0 0 0 0 0 0 3.3100 1.2300 0.0000 O 0 0 0 0 0 0 3.1400 -0.4900 0.0000 O 0 0 0 0 0 0 -0.5000 1.8300 0.0000 O 0 0 0 0 0 0 -0.7100 -0.3300 0.0000 C 0 0 0 0 0 0 -0.7100 -1.3300 0.0000 C 0 0 0 0 0 0 -1.5800 -1.8300 0.0000 C 0 0 0 0 0 0 -2.4400 -1.3300 0.0000 C 0 0 0 0 0 0 -2.4400 -0.3300 0.0000 C 0 0 0 0 0 0 -1.5800 0.1700 0.0000 C 0 0 0 0 0 0 -3.3100 -1.8300 0.0000 I 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 10 1 0 2 3 1 0 2 9 2 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 10 11 1 0 10 15 2 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 14 15 1 0 M END > (9983) ST096643 > (9983) C11H10INO3 > (9983) 331.109802246094 > (9983) > (9983) 125 > (9983) G > (9983) 9 > (9983) MyriaScreenII > (9983) http://myriascreen.com/ > (9983) N1(C(CC(C1)C(=O)O)=O)c1ccc(cc1)I > (9983) 1-(4-iodophenyl)-5-oxopyrrolidine-3-carboxylic acid > (9983) 4 > (9983) 4 > (9983) 2 > (9983) -3.544508934021 > (9983) 1.90075767040253 > (9983) 3 > (9983) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 21 0 0 0 0 0 0 0 0999 V2000 -0.7900 1.2500 0.0000 N 0 0 0 0 0 0 0.0600 1.7500 0.0000 N 0 0 0 0 0 0 0.9400 1.2600 0.0000 C 0 0 0 0 0 0 1.8000 1.7600 0.0000 N 0 0 0 0 0 0 2.6700 1.2600 0.0000 C 0 0 0 0 0 0 2.7700 0.2600 0.0000 C 0 0 0 0 0 0 3.7500 0.0600 0.0000 C 0 0 0 0 0 0 4.2500 0.9300 0.0000 C 0 0 0 0 0 0 3.5800 1.6600 0.0000 C 0 0 0 0 0 0 0.9400 0.2500 0.0000 C 0 0 0 0 0 0 0.0800 -0.2500 0.0000 C 0 0 0 0 0 0 -0.7900 0.2500 0.0000 C 0 0 0 0 0 0 -1.6400 -0.2500 0.0000 C 0 0 0 0 0 0 -1.6400 -1.2600 0.0000 C 0 0 0 0 0 0 -2.5100 -1.7600 0.0000 C 0 0 0 0 0 0 -3.3800 -1.2600 0.0000 C 0 0 0 0 0 0 -3.3800 -0.2600 0.0000 C 0 0 0 0 0 0 -2.5100 0.2500 0.0000 C 0 0 0 0 0 0 -4.2500 -1.7600 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 12 1 0 2 3 1 0 3 4 1 0 3 10 2 0 4 5 1 0 5 6 1 0 5 9 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 16 17 2 0 16 19 1 0 17 18 1 0 M END > (9984) ST096645 > (9984) C15H16FN3 > (9984) 257.310668945313 > (9984) > (9984) 125 > (9984) H > (9984) 9 > (9984) MyriaScreenII > (9984) http://myriascreen.com/ > (9984) n1nc(NC2CCCC2)ccc1c1ccc(cc1)F > (9984) cyclopentyl[6-(4-fluorophenyl)pyridazin-3-yl]amine > (9984) 3 > (9984) 4 > (9984) 1 > (9984) -3.98582887649536 > (9984) 2.90503311157227 > (9984) 0 > (9984) 1 $$$$ 12131116032D http://www.chemnavigator.com 19 20 0 0 0 0 0 0 0 0999 V2000 -1.3100 -1.2800 0.0000 N 0 0 0 0 0 0 -0.4700 -1.7800 0.0000 N 0 0 0 0 0 0 0.4100 -1.2800 0.0000 C 0 0 0 0 0 0 1.2800 -1.7900 0.0000 N 0 0 0 0 0 0 2.1400 -1.3100 0.0000 C 0 0 0 0 0 0 3.0000 -1.7900 0.0000 C 0 0 0 0 0 0 3.8700 -1.3100 0.0000 N 0 0 0 0 0 0 3.8700 -0.2900 0.0000 C 0 0 0 0 0 0 4.7400 -1.7900 0.0000 C 0 0 0 0 0 0 0.4100 -0.2900 0.0000 C 0 0 0 0 0 0 -0.4400 0.2100 0.0000 C 0 0 0 0 0 0 -1.3000 -0.2800 0.0000 C 0 0 0 0 0 0 -2.1600 0.2500 0.0000 C 0 0 0 0 0 0 -2.1500 1.2500 0.0000 C 0 0 0 0 0 0 -3.0000 1.7800 0.0000 C 0 0 0 0 0 0 -3.8900 1.2900 0.0000 C 0 0 0 0 0 0 -3.9100 0.2700 0.0000 C 0 0 0 0 0 0 -3.0400 -0.2400 0.0000 C 0 0 0 0 0 0 -4.7400 1.7900 0.0000 F 0 0 0 0 0 0 1 2 2 0 1 12 1 0 2 3 1 0 3 4 1 0 3 10 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 2 0 M END > (9985) ST096647 > (9985) C14H17FN4 > (9985) 260.314331054688 > (9985) > (9985) 125 > (9985) A > (9985) 10 > (9985) MyriaScreenII > (9985) http://myriascreen.com/ > (9985) n1nc(NCCN(C)C)ccc1c1ccc(cc1)F > (9985) (2-{[6-(4-fluorophenyl)pyridazin-3-yl]amino}ethyl)dimethylamine > (9985) 4 > (9985) 4 > (9985) 2 > (9985) -3.80541205406189 > (9985) 2.21659827232361 > (9985) 0 > (9985) 1 $$$$ 12131116032D http://www.chemnavigator.com 22 24 0 0 0 0 0 0 0 0999 V2000 -0.8700 -0.2600 0.0000 N 0 0 0 0 0 0 -0.0100 0.2400 0.0000 N 0 0 0 0 0 0 -0.0100 1.2500 0.0000 C 0 0 0 0 0 0 0.8500 1.7500 0.0000 N 0 0 0 0 0 0 1.7200 1.2500 0.0000 C 0 0 0 0 0 0 2.5800 1.7600 0.0000 C 0 0 0 0 0 0 3.4500 1.2600 0.0000 N 0 0 0 0 0 0 4.3200 1.7600 0.0000 C 0 0 0 0 0 0 5.1800 1.2700 0.0000 C 0 0 0 0 0 0 5.1900 0.2700 0.0000 O 0 0 0 0 0 0 4.3300 -0.2400 0.0000 C 0 0 0 0 0 0 3.4600 0.2600 0.0000 C 0 0 0 0 0 0 -0.8800 1.7400 0.0000 C 0 0 0 0 0 0 -1.7400 1.2400 0.0000 C 0 0 0 0 0 0 -1.7400 0.2400 0.0000 C 0 0 0 0 0 0 -2.5900 -0.2600 0.0000 C 0 0 0 0 0 0 -3.4600 0.2400 0.0000 C 0 0 0 0 0 0 -4.3200 -0.2600 0.0000 C 0 0 0 0 0 0 -4.3200 -1.2600 0.0000 C 0 0 0 0 0 0 -3.4600 -1.7600 0.0000 C 0 0 0 0 0 0 -2.5900 -1.2600 0.0000 C 0 0 0 0 0 0 -5.1900 -1.7600 0.0000 F 0 0 0 0 0 0 1 2 1 0 1 15 2 0 2 3 2 0 3 4 1 0 3 13 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 21 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 2 0 M END > (9986) ST096649 > (9986) C16H19FN4O > (9986) 302.351623535156 > (9986) > (9986) 125 > (9986) B > (9986) 10 > (9986) MyriaScreenII > (9986) http://myriascreen.com/ > (9986) n1nc(NCCN2CCOCC2)ccc1c1ccc(cc1)F > (9986) [6-(4-fluorophenyl)pyridazin-3-yl](2-morpholin-4-ylethyl)amine > (9986) 5 > (9986) 4 > (9986) 2 > (9986) -3.86309027671814 > (9986) 1.80367517471313 > (9986) 1 > (9986) 1 $$$$ 12131116032D http://www.chemnavigator.com 17 19 0 0 0 0 0 0 0 0999 V2000 -1.1400 -0.9100 0.0000 C 0 0 0 0 0 0 -0.1800 -0.6400 0.0000 C 0 0 0 0 0 0 0.1600 0.3000 0.0000 N 0 0 0 0 0 0 1.1400 0.2800 0.0000 C 0 0 0 0 0 0 1.4300 -0.6900 0.0000 N 0 0 0 0 0 0 0.6100 -1.2600 0.0000 O 0 0 0 0 0 0 1.7600 1.0700 0.0000 C 0 0 0 0 0 0 2.7600 1.0400 0.0000 S 0 0 0 0 0 0 3.1000 1.9800 0.0000 C 0 0 0 0 0 0 2.2800 2.6000 0.0000 C 0 0 0 0 0 0 1.4800 2.0300 0.0000 C 0 0 0 0 0 0 -1.9300 -0.2900 0.0000 C 0 0 0 0 0 0 -2.7500 -0.8500 0.0000 N 0 0 0 0 0 0 -2.4800 -1.8100 0.0000 C 0 0 0 0 0 0 -1.4800 -1.8500 0.0000 S 0 0 0 0 0 0 -3.1000 -2.6000 0.0000 N 0 0 0 0 0 0 -1.9100 0.7100 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 12 2 0 1 15 1 0 2 3 2 0 2 6 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 12 17 1 0 13 14 2 0 14 15 1 0 14 16 1 0 M END > (9987) ST096652 > (9987) C10H8N4OS2 > (9987) 264.331878662109 > (9987) > (9987) 125 > (9987) C > (9987) 10 > (9987) MyriaScreenII > (9987) http://myriascreen.com/ > (9987) c1(c2nc(c3sccc3)no2)c(nc(s1)N)C > (9987) 4-methyl-5-(3-(2-thienyl)(1,2,4-oxadiazol-5-yl))-1,3-thiazole-2-ylamine > (9987) 5 > (9987) 4 > (9987) 2 > (9987) -3.46382522583008 > (9987) 1.75436651706696 > (9987) 1 > (9987) 2 $$$$ 12131116032D http://www.chemnavigator.com 22 25 0 0 0 0 0 0 0 0999 V2000 -1.5100 -0.7500 0.0000 C 0 0 0 0 0 0 -1.5000 0.2600 0.0000 C 0 0 0 0 0 0 -2.4400 0.5700 0.0000 C 0 0 0 0 0 0 -3.0300 -0.2300 0.0000 C 0 0 0 0 0 0 -2.4600 -1.0400 0.0000 S 0 0 0 0 0 0 -4.0200 -0.1000 0.0000 S 0 0 0 0 0 0 -4.4000 0.8000 0.0000 C 0 0 0 0 0 0 -3.8100 1.6000 0.0000 C 0 0 0 0 0 0 -2.8300 1.4900 0.0000 N 0 0 0 0 0 0 -4.2100 2.5200 0.0000 O 0 0 0 0 0 0 -0.6200 0.7700 0.0000 N 0 0 0 0 0 0 0.2500 0.2400 0.0000 C 0 0 0 0 0 0 0.2400 -0.7700 0.0000 N 0 0 0 0 0 0 -0.6400 -1.2700 0.0000 C 0 0 0 0 0 0 -0.6600 -2.2700 0.0000 O 0 0 0 0 0 0 1.1000 -1.2800 0.0000 C 0 0 0 0 0 0 1.9700 -0.7900 0.0000 C 0 0 0 0 0 0 2.8300 -1.3000 0.0000 C 0 0 0 0 0 0 2.9200 -2.3100 0.0000 S 0 0 0 0 0 0 3.8900 -2.5200 0.0000 C 0 0 0 0 0 0 4.4000 -1.6400 0.0000 C 0 0 0 0 0 0 3.7400 -0.9100 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 11 1 0 3 4 2 0 3 9 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 11 12 2 0 12 13 1 0 13 14 1 0 13 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 22 2 0 19 20 1 0 20 21 2 0 21 22 1 0 M END > (9988) ST096653 > (9988) C14H11N3O2S3 > (9988) 349.458374023438 > (9988) > (9988) 125 > (9988) D > (9988) 10 > (9988) MyriaScreenII > (9988) http://myriascreen.com/ > (9988) c12c(c3NC(=O)CSc3s1)ncn(c2=O)CCc1sccc1 > (9988) 3-(2-(2-thienyl)ethyl)-3-hydro-7H,9H-1,4-thiazino[5',6'-4,5]thiopheno[3,2-d]py rimidine-4,8-dione > (9988) 5 > (9988) 4 > (9988) 3 > (9988) -4.09917259216309 > (9988) 2.25244951248169 > (9988) 2 > (9988) 1 $$$$ 12131116032D http://www.chemnavigator.com 18 19 0 0 0 0 0 0 0 0999 V2000 -1.0800 -0.0100 0.0000 C 0 0 0 0 0 0 -1.0600 -1.0200 0.0000 C 0 0 0 0 0 0 -1.9900 -1.3500 0.0000 S 0 0 0 0 0 0 -2.5900 -0.5500 0.0000 C 0 0 0 0 0 0 -2.0200 0.2700 0.0000 C 0 0 0 0 0 0 -2.3600 1.2100 0.0000 C 0 0 0 0 0 0 -3.5900 -0.5600 0.0000 C 0 0 0 0 0 0 -4.0700 -1.4400 0.0000 O 0 0 0 0 0 0 -4.1000 0.2900 0.0000 O 0 0 0 0 0 0 -0.1700 -1.5100 0.0000 N 0 0 0 0 0 0 0.7000 -0.9900 0.0000 C 0 0 0 0 0 0 0.6800 0.0300 0.0000 N 0 0 0 0 0 0 -0.2100 0.5200 0.0000 C 0 0 0 0 0 0 -0.2400 1.5100 0.0000 O 0 0 0 0 0 0 1.5200 0.5400 0.0000 C 0 0 0 0 0 0 2.3800 0.0600 0.0000 C 0 0 0 0 0 0 3.2300 0.5600 0.0000 O 0 0 0 0 0 0 4.1000 0.0800 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 13 1 0 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 2 0 7 9 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 16 17 1 0 17 18 1 0 M END > (9989) ST096659 > (9989) C11H12N2O4S > (9989) 268.293365478516 > (9989) > (9989) 125 > (9989) E > (9989) 10 > (9989) MyriaScreenII > (9989) http://myriascreen.com/ > (9989) c12c(sc(c1C)C(=O)O)ncn(c2=O)CCOC > (9989) 3-(2-methoxyethyl)-5-methyl-4-oxo-3-hydrothiopheno[2,3-d]pyrimidine-6-carboxyl ic acid > (9989) 6 > (9989) 4 > (9989) 5 > (9989) -2.84603714942932 > (9989) -0.435682892799377 > (9989) 4 > (9989) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.6800 0.4700 0.0000 C 0 0 0 0 0 0 -0.1300 -0.1300 0.0000 C 0 0 0 0 0 0 0.2000 -1.0800 0.0000 O 0 0 0 0 0 0 1.2000 -1.0600 0.0000 C 0 0 0 0 0 0 1.4900 -0.0900 0.0000 N 0 0 0 0 0 0 1.8000 -1.8600 0.0000 C 0 0 0 0 0 0 2.7900 -1.7400 0.0000 C 0 0 0 0 0 0 3.4800 -2.4700 0.0000 S 0 0 0 0 0 0 4.3800 -2.0400 0.0000 C 0 0 0 0 0 0 4.2500 -1.0400 0.0000 C 0 0 0 0 0 0 3.2800 -0.8600 0.0000 C 0 0 0 0 0 0 -1.0800 0.1600 0.0000 N 0 0 0 0 0 0 -1.8200 -0.5100 0.0000 C 0 0 0 0 0 0 -2.7700 -0.2200 0.0000 C 0 0 0 0 0 0 -3.5700 -0.8100 0.0000 O 0 0 0 0 0 0 -4.3800 -0.2300 0.0000 C 0 0 0 0 0 0 -4.0800 0.7200 0.0000 C 0 0 0 0 0 0 -3.1000 0.7400 0.0000 C 0 0 0 0 0 0 0.6600 1.4700 0.0000 C 0 0 0 0 0 0 0.6400 2.4700 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 19 1 0 2 3 1 0 2 12 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 11 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 18 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 3 0 M END > (9990) ST096661 > (9990) C14H11N3O2S > (9990) 285.326354980469 > (9990) > (9990) 125 > (9990) F > (9990) 10 > (9990) MyriaScreenII > (9990) http://myriascreen.com/ > (9990) c1(c(oc(n1)Cc1sccc1)NCc1occc1)C#N > (9990) 5-[(2-furylmethyl)amino]-2-(2-thienylmethyl)-1,3-oxazole-4-carbonitrile > (9990) 5 > (9990) 4 > (9990) 4 > (9990) -3.87744402885437 > (9990) 2.43056011199951 > (9990) 2 > (9990) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 1.5300 0.0900 0.0000 C 0 0 0 0 0 0 0.5600 -0.1200 0.0000 N 0 0 0 0 0 0 0.4600 -1.1100 0.0000 C 0 0 0 0 0 0 1.3900 -1.5300 0.0000 O 0 0 0 0 0 0 2.0500 -0.7800 0.0000 N 0 0 0 0 0 0 -0.4100 -1.6100 0.0000 C 0 0 0 0 0 0 -1.2700 -1.1200 0.0000 C 0 0 0 0 0 0 -2.1300 -1.6200 0.0000 C 0 0 0 0 0 0 -2.1300 -2.6200 0.0000 O 0 0 0 0 0 0 -3.0000 -1.1200 0.0000 O 0 0 0 0 0 0 1.9300 1.0100 0.0000 C 0 0 0 0 0 0 2.9100 1.2300 0.0000 S 0 0 0 0 0 0 3.0000 2.2100 0.0000 C 0 0 0 0 0 0 2.0600 2.6200 0.0000 C 0 0 0 0 0 0 1.4200 1.8700 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 11 1 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 12 1 0 11 15 2 0 12 13 1 0 13 14 2 0 14 15 1 0 M END > (9991) ST096666 > (9991) C9H8N2O3S > (9991) 224.240203857422 > (9991) > (9991) 125 > (9991) G > (9991) 10 > (9991) MyriaScreenII > (9991) http://myriascreen.com/ > (9991) c1(nc(CCC(=O)O)on1)c1sccc1 > (9991) 3-(3-(2-thienyl)-1,2,4-oxadiazol-5-yl)propanoic acid > (9991) 5 > (9991) 4 > (9991) 5 > (9991) -3.04308104515076 > (9991) 0.981169998645782 > (9991) 3 > (9991) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 0.1100 -1.8700 0.0000 C 0 0 0 0 0 0 0.4500 -2.8200 0.0000 C 0 0 0 0 0 0 -0.3300 -3.4200 0.0000 S 0 0 0 0 0 0 -1.1500 -2.8500 0.0000 C 0 0 0 0 0 0 -0.8700 -1.9000 0.0000 C 0 0 0 0 0 0 -1.4800 -1.1100 0.0000 C 0 0 0 0 0 0 -2.0900 -3.1900 0.0000 C 0 0 0 0 0 0 1.4400 -3.0000 0.0000 N 0 0 0 0 0 0 2.0900 -2.2300 0.0000 C 0 0 0 0 0 0 1.7500 -1.2800 0.0000 N 0 0 0 0 0 0 0.7600 -1.1000 0.0000 C 0 0 0 0 0 0 0.4300 -0.1600 0.0000 N 0 0 0 0 0 0 -0.5600 0.0100 0.0000 C 0 0 0 0 0 0 -0.8900 0.9600 0.0000 C 0 0 0 0 0 0 -0.2500 1.7200 0.0000 C 0 0 0 0 0 0 -0.5800 2.6600 0.0000 C 0 0 0 0 0 0 -1.5600 2.8400 0.0000 O 0 0 0 0 0 0 0.0600 3.4200 0.0000 O 0 0 0 0 0 0 0.7400 1.5400 0.0000 C 0 0 0 0 0 0 1.0700 0.6000 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 11 1 0 2 3 1 0 2 8 1 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 20 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 19 1 0 16 17 2 0 16 18 1 0 19 20 1 0 M END > (9992) ST096672 > (9992) C14H17N3O2S > (9992) 291.373992919922 > (9992) > (9992) 125 > (9992) H > (9992) 10 > (9992) MyriaScreenII > (9992) http://myriascreen.com/ > (9992) c12c(sc(c2C)C)ncnc1N1CCC(C(=O)O)CC1 > (9992) 1-(5,6-dimethylthiopheno[3,2-e]pyrimidin-4-yl)piperidine-4-carboxylic acid > (9992) 5 > (9992) 4 > (9992) 2 > (9992) -4.21154165267944 > (9992) 3.29531812667847 > (9992) 2 > (9992) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 17 0 0 0 0 0 0 0 0999 V2000 0.9700 0.9000 0.0000 C 0 0 0 0 0 0 0.0900 1.4100 0.0000 N 0 0 0 0 0 0 -0.7700 0.9000 0.0000 C 0 0 0 0 0 0 -0.7800 -0.1000 0.0000 C 0 0 0 0 0 0 0.0900 -0.6000 0.0000 N 0 0 0 0 0 0 0.9700 -0.1000 0.0000 C 0 0 0 0 0 0 1.9100 0.2000 0.0000 C 0 0 0 0 0 0 2.5000 -0.6100 0.0000 C 0 0 0 0 0 0 1.9000 -1.4100 0.0000 C 0 0 0 0 0 0 0.9600 -1.1000 0.0000 C 0 0 0 0 0 0 -1.6400 -0.6000 0.0000 C 0 0 0 0 0 0 -2.5000 -0.1000 0.0000 C 0 0 0 0 0 0 -2.5000 0.9000 0.0000 C 0 0 0 0 0 0 -1.6400 1.4000 0.0000 C 0 0 0 0 0 0 1.8300 1.4000 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 15 2 0 2 3 1 0 3 4 1 0 3 14 2 0 4 5 1 0 4 11 2 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 2 0 13 14 1 0 M END > (9993) ST096673 > (9993) C12H14N2O > (9993) 202.256042480469 > (9993) > (9993) 125 > (9993) A > (9993) 11 > (9993) MyriaScreenII > (9993) http://myriascreen.com/ > (9993) C1(Nc2ccccc2NC21CCCC2)=O > (9993) spiro[1,3,4-trihydroquinoxaline-3,1'-cyclopentane]-2-one > (9993) 3 > (9993) 4 > (9993) 0 > (9993) -3.36937928199768 > (9993) 2.07695174217224 > (9993) 1 > (9993) 2 $$$$ 12131116032D http://www.chemnavigator.com 20 21 0 0 0 0 0 0 0 0999 V2000 2.3100 0.6700 0.0000 C 0 0 0 0 0 0 3.0100 -0.0500 0.0000 N 0 0 0 0 0 0 2.5400 -0.9300 0.0000 C 0 0 0 0 0 0 1.5600 -0.7700 0.0000 O 0 0 0 0 0 0 1.4100 0.2200 0.0000 C 0 0 0 0 0 0 0.5400 0.7200 0.0000 N 0 0 0 0 0 0 -0.3100 0.2100 0.0000 C 0 0 0 0 0 0 -1.1900 0.7100 0.0000 C 0 0 0 0 0 0 -2.0500 0.2100 0.0000 C 0 0 0 0 0 0 -2.9100 0.7000 0.0000 N 0 0 0 0 0 0 -3.0200 1.6900 0.0000 C 0 0 0 0 0 0 -4.0000 1.8900 0.0000 N 0 0 0 0 0 0 -4.5000 1.0300 0.0000 C 0 0 0 0 0 0 -3.8300 0.2900 0.0000 C 0 0 0 0 0 0 3.0100 -1.8200 0.0000 C 0 0 0 0 0 0 4.0000 -1.8100 0.0000 C 0 0 0 0 0 0 4.5000 -0.9400 0.0000 C 0 0 0 0 0 0 4.5000 -2.6800 0.0000 C 0 0 0 0 0 0 2.2900 1.6800 0.0000 C 0 0 0 0 0 0 2.2800 2.6800 0.0000 N 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 19 1 0 2 3 2 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 16 17 1 0 16 18 1 0 19 20 3 0 M END > (9994) ST096675 > (9994) C14H19N5O > (9994) 273.337951660156 > (9994) > (9994) 125 > (9994) B > (9994) 11 > (9994) MyriaScreenII > (9994) http://myriascreen.com/ > (9994) c1(nc(CC(C)C)oc1NCCCn1cncc1)C#N > (9994) 5-[(3-imidazolylpropyl)amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile > (9994) 6 > (9994) 4 > (9994) 6 > (9994) -3.7373161315918 > (9994) 1.78496408462524 > (9994) 1 > (9994) 1 $$$$ 12131116032D http://www.chemnavigator.com 15 16 0 0 0 0 0 0 0 0999 V2000 1.6500 0.0400 0.0000 C 0 0 0 0 0 0 0.9700 -0.7200 0.0000 C 0 0 0 0 0 0 1.4700 -1.5500 0.0000 O 0 0 0 0 0 0 2.4500 -1.3300 0.0000 C 0 0 0 0 0 0 2.5700 -0.3700 0.0000 N 0 0 0 0 0 0 3.1900 -2.0400 0.0000 C 0 0 0 0 0 0 -0.0100 -0.6000 0.0000 N 0 0 0 0 0 0 -0.5900 -1.4100 0.0000 C 0 0 0 0 0 0 -1.5600 -1.3100 0.0000 C 0 0 0 0 0 0 -1.9900 -0.4000 0.0000 O 0 0 0 0 0 0 -2.9800 -0.4900 0.0000 C 0 0 0 0 0 0 -3.1900 -1.4700 0.0000 C 0 0 0 0 0 0 -2.3100 -1.9600 0.0000 C 0 0 0 0 0 0 1.4300 1.0300 0.0000 C 0 0 0 0 0 0 1.2300 2.0400 0.0000 N 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 14 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 3 0 M END > (9995) ST096676 > (9995) C10H13N3O2 > (9995) 207.232238769531 > (9995) > (9995) 125 > (9995) C > (9995) 11 > (9995) MyriaScreenII > (9995) http://myriascreen.com/ > (9995) c1(c(oc(n1)C)NCC1OCCC1)C#N > (9995) 2-methyl-5-[(oxolan-2-ylmethyl)amino]-1,3-oxazole-4-carbonitrile > (9995) 5 > (9995) 4 > (9995) 2 > (9995) -2.82452988624573 > (9995) 6.44134804606438E-02 > (9995) 2 > (9995) 1 $$$$ 12131116032D http://www.chemnavigator.com 25 28 0 0 0 0 0 0 0 0999 V2000 0.9400 -0.1500 0.0000 N 0 0 0 0 0 0 1.7600 0.4400 0.0000 C 0 0 0 0 0 0 1.4500 1.4000 0.0000 C 0 0 0 0 0 0 0.4400 1.4000 0.0000 C 0 0 0 0 0 0 0.1400 0.4400 0.0000 C 0 0 0 0 0 0 -0.7400 -0.0300 0.0000 C 0 0 0 0 0 0 -0.8900 -1.0100 0.0000 S 0 0 0 0 0 0 -1.8700 -1.1600 0.0000 C 0 0 0 0 0 0 -2.3300 -0.2700 0.0000 C 0 0 0 0 0 0 -1.6500 0.4400 0.0000 C 0 0 0 0 0 0 -0.1400 2.2000 0.0000 C 0 0 0 0 0 0 -1.0900 2.5200 0.0000 C 0 0 0 0 0 0 -1.9000 1.9600 0.0000 O 0 0 0 0 0 0 -2.7100 2.5500 0.0000 C 0 0 0 0 0 0 -2.3900 3.5000 0.0000 C 0 0 0 0 0 0 -1.4000 3.5000 0.0000 C 0 0 0 0 0 0 0.2600 3.1200 0.0000 O 0 0 0 0 0 0 2.0300 2.2100 0.0000 O 0 0 0 0 0 0 2.7100 0.1300 0.0000 O 0 0 0 0 0 0 0.9400 -1.1400 0.0000 C 0 0 0 0 0 0 0.1400 -1.7300 0.0000 N 0 0 0 0 0 0 0.4400 -2.6900 0.0000 O 0 0 0 0 0 0 1.4400 -2.6900 0.0000 C 0 0 0 0 0 0 1.7500 -1.7300 0.0000 C 0 0 0 0 0 0 2.0200 -3.5000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 20 1 0 2 3 1 0 2 19 2 0 3 4 2 0 3 18 1 0 4 5 1 0 4 11 1 0 5 6 1 0 6 7 1 0 6 10 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 12 1 0 11 17 2 0 12 13 1 0 12 16 2 0 13 14 1 0 14 15 2 0 15 16 1 0 20 21 2 0 20 24 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 M END > (9996) ST096678 > (9996) C17H12N2O5S > (9996) 356.358764648438 > (9996) > (9996) 125 > (9996) D > (9996) 11 > (9996) MyriaScreenII > (9996) http://myriascreen.com/ > (9996) N1(C(C(O)=C(C1c1sccc1)C(c1occc1)=O)=O)c1noc(c1)C > (9996) 4-(2-furylcarbonyl)-3-hydroxy-1-(5-methylisoxazol-3-yl)-5-(2-thienyl)-3-pyrrol in-2-one > (9996) 7 > (9996) 4 > (9996) 4 > (9996) -4.08023452758789 > (9996) 2.15935659408569 > (9996) 5 > (9996) 1 $$$$ 12131116032D http://www.chemnavigator.com 20 22 0 0 0 0 0 0 0 0999 V2000 -0.0200 0.9200 0.0000 C 0 0 0 0 0 0 -0.0200 -0.0100 0.0000 C 0 0 0 0 0 0 0.7900 -0.4800 0.0000 N 0 0 0 0 0 0 1.6000 -0.0100 0.0000 C 0 0 0 0 0 0 1.6000 0.9200 0.0000 N 0 0 0 0 0 0 0.7900 1.3900 0.0000 C 0 0 0 0 0 0 0.7900 2.3300 0.0000 O 0 0 0 0 0 0 2.4100 1.3900 0.0000 C 0 0 0 0 0 0 2.4100 2.3500 0.0000 C 0 0 0 0 0 0 3.2500 2.8300 0.0000 C 0 0 0 0 0 0 2.4100 -0.4900 0.0000 S 0 0 0 0 0 0 2.4100 -1.4200 0.0000 C 0 0 0 0 0 0 3.2200 -1.8900 0.0000 C 0 0 0 0 0 0 3.2100 -2.8300 0.0000 C 0 0 0 0 0 0 -0.8200 -0.4900 0.0000 S 0 0 0 0 0 0 -1.6300 -0.0100 0.0000 C 0 0 0 0 0 0 -1.6300 0.9200 0.0000 C 0 0 0 0 0 0 -3.2500 0.9200 0.0000 C 0 0 0 0 0 0 -3.2500 -0.0100 0.0000 C 0 0 0 0 0 0 -2.4400 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 17 1 0 2 3 1 0 2 15 1 0 3 4 1 0 4 5 1 0 4 11 1 0 5 6 1 0 5 8 1 0 6 7 2 0 8 9 1 0 9 10 2 0 11 12 1 0 12 13 1 0 13 14 3 0 15 16 1 0 16 17 2 0 16 20 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > (9997) ST096680 > (9997) C15H16N2OS2 > (9997) 304.436920166016 > (9997) + > (9997) 125 > (9997) E > (9997) 11 > (9997) MyriaScreenII > (9997) http://myriascreen.com/ > (9997) c12c(NC(N(C1=O)CC=C)SCC#C)sc1c2CCC1 > (9997) 3-prop-2-enyl-2-prop-2-ynylthio-1,2,3,5,6,7-hexahydrocyclopenta[2,1-d]pyrimidi no[4,5-b]thiophen-4-one > (9997) 3 > (9997) 4 > (9997) 4 > (9997) -4.2445011138916 > (9997) 3.07754588127136 > (9997) 1 > (9997) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -1.3500 0.5200 0.0000 C 0 0 0 0 0 0 -0.3500 0.5300 0.0000 C 0 0 0 0 0 0 0.2400 -0.2700 0.0000 O 0 0 0 0 0 0 1.1900 0.0400 0.0000 C 0 0 0 0 0 0 1.1800 1.0400 0.0000 N 0 0 0 0 0 0 0.2300 1.3400 0.0000 N 0 0 0 0 0 0 2.0000 -0.5400 0.0000 S 0 0 0 0 0 0 2.9100 -0.1300 0.0000 C 0 0 0 0 0 0 3.7200 -0.7100 0.0000 C 0 0 0 0 0 0 4.6300 -0.3000 0.0000 O 0 0 0 0 0 0 3.6200 -1.7000 0.0000 O 0 0 0 0 0 0 4.4300 -2.2800 0.0000 C 0 0 0 0 0 0 -1.9400 -0.2900 0.0000 S 0 0 0 0 0 0 -2.8900 0.0100 0.0000 C 0 0 0 0 0 0 -2.9000 1.0100 0.0000 C 0 0 0 0 0 0 -1.9500 1.3300 0.0000 C 0 0 0 0 0 0 -1.6400 2.2800 0.0000 Cl 0 0 0 0 0 0 -3.7700 1.5100 0.0000 C 0 0 0 0 0 0 -4.6300 1.0100 0.0000 C 0 0 0 0 0 0 -4.6300 0.0100 0.0000 C 0 0 0 0 0 0 -3.7700 -0.4900 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 16 2 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 14 1 0 14 15 1 0 14 21 2 0 15 16 1 0 15 18 2 0 16 17 1 0 18 19 1 0 19 20 2 0 20 21 1 0 M END > (9998) ST096682 > (9998) C13H9ClN2O3S2 > (9998) 340.810852050781 > (9998) + > (9998) 125 > (9998) F > (9998) 11 > (9998) MyriaScreenII > (9998) http://myriascreen.com/ > (9998) c1(c2oc(SCC(=O)OC)nn2)sc2ccccc2c1Cl > (9998) methyl 2-[5-(3-chlorobenzo[b]thiophen-2-yl)-1,3,4-oxadiazol-2-ylthio]acetate > (9998) 5 > (9998) 4 > (9998) 5 > (9998) -4.47967195510864 > (9998) 3.61653661727905 > (9998) 3 > (9998) 0 $$$$ 12131116032D http://www.chemnavigator.com 26 29 0 0 0 0 0 0 0 0999 V2000 -2.1100 1.3100 0.0000 C 0 0 0 0 0 0 -1.1100 1.3100 0.0000 C 0 0 0 0 0 0 -0.5200 0.5200 0.0000 O 0 0 0 0 0 0 0.4300 0.8300 0.0000 C 0 0 0 0 0 0 0.4200 1.8300 0.0000 N 0 0 0 0 0 0 -0.5300 2.1300 0.0000 N 0 0 0 0 0 0 1.2400 0.2500 0.0000 S 0 0 0 0 0 0 2.1500 0.6600 0.0000 C 0 0 0 0 0 0 2.9600 0.0800 0.0000 C 0 0 0 0 0 0 2.8700 -0.9100 0.0000 N 0 0 0 0 0 0 3.6700 -1.5000 0.0000 C 0 0 0 0 0 0 3.5700 -2.4900 0.0000 C 0 0 0 0 0 0 4.3900 -3.0700 0.0000 C 0 0 0 0 0 0 5.2900 -2.6600 0.0000 C 0 0 0 0 0 0 5.3900 -1.6600 0.0000 C 0 0 0 0 0 0 4.5800 -1.0800 0.0000 C 0 0 0 0 0 0 3.8700 0.4900 0.0000 O 0 0 0 0 0 0 -2.7000 0.4900 0.0000 S 0 0 0 0 0 0 -3.6600 0.8000 0.0000 C 0 0 0 0 0 0 -3.6600 1.8000 0.0000 C 0 0 0 0 0 0 -2.7100 2.1200 0.0000 C 0 0 0 0 0 0 -2.4000 3.0700 0.0000 Cl 0 0 0 0 0 0 -4.5300 2.3000 0.0000 C 0 0 0 0 0 0 -5.3900 1.8000 0.0000 C 0 0 0 0 0 0 -5.3900 0.8000 0.0000 C 0 0 0 0 0 0 -4.5300 0.3000 0.0000 C 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 21 2 0 2 3 1 0 2 6 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 17 2 0 10 11 1 0 11 12 1 0 11 16 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 18 19 1 0 19 20 1 0 19 26 2 0 20 21 1 0 20 23 2 0 21 22 1 0 23 24 1 0 24 25 2 0 25 26 1 0 M END > (9999) ST096683 > (9999) C18H18ClN3O2S2 > (9999) 407.944641113281 > (9999) + > (9999) 125 > (9999) G > (9999) 11 > (9999) MyriaScreenII > (9999) http://myriascreen.com/ > (9999) c1(c2oc(SCC(NC3CCCCC3)=O)nn2)sc2ccccc2c1Cl > (9999) 2-[5-(3-chlorobenzo[b]thiophen-2-yl)(1,3,4-oxadiazol-2-ylthio)]-N-cyclohexylac etamide > (9999) 5 > (9999) 3 > (9999) 5 > (9999) -5.52337789535522 > (9999) 6.0493369102478 > (9999) 2 > (9999) 1 $$$$ 12131116032D http://www.chemnavigator.com 21 23 0 0 0 0 0 0 0 0999 V2000 -0.4900 0.4300 0.0000 N 0 0 0 0 0 0 -0.9900 -0.4400 0.0000 C 0 0 0 0 0 0 -2.0000 -0.4400 0.0000 C 0 0 0 0 0 0 -2.5000 0.4300 0.0000 C 0 0 0 0 0 0 -2.0000 1.2900 0.0000 C 0 0 0 0 0 0 -0.9900 1.2900 0.0000 C 0 0 0 0 0 0 -0.4900 2.1700 0.0000 O 0 0 0 0 0 0 -2.5000 2.1600 0.0000 C 0 0 0 0 0 0 -3.5000 2.1600 0.0000 C 0 0 0 0 0 0 -4.0000 1.2900 0.0000 C 0 0 0 0 0 0 -3.5000 0.4300 0.0000 C 0 0 0 0 0 0 -4.0000 -0.4400 0.0000 C 0 0 0 0 0 0 -3.5000 -1.3000 0.0000 C 0 0 0 0 0 0 -2.5000 -1.3000 0.0000 C 0 0 0 0 0 0 -0.4900 -1.3100 0.0000 O 0 0 0 0 0 0 0.5100 0.4300 0.0000 C 0 0 0 0 0 0 1.0000 -0.4400 0.0000 C 0 0 0 0 0 0 2.0000 -0.4400 0.0000 N 0 0 0 0 0 0 2.5000 -1.3000 0.0000 C 0 0 0 0 0 0 3.5000 -1.3000 0.0000 C 0 0 0 0 0 0 4.0000 -2.1700 0.0000 O 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 16 1 0 2 3 1 0 2 15 2 0 3 4 1 0 3 14 2 0 4 5 1 0 4 11 2 0 5 6 1 0 5 8 2 0 6 7 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > (10000) ST096684 > (10000) C16H16N2O3 > (10000) 284.314727783203 > (10000) + > (10000) 125 > (10000) H > (10000) 11 > (10000) MyriaScreenII > (10000) http://myriascreen.com/ > (10000) n1(c(c2cccc3c2c(c1=O)ccc3)=O)CCNCCO > (10000) > (10000) 5 > (10000) 4 > (10000) 5 > (10000) -3.054762840271 > (10000) -0.710676908493042 > (10000) 3 > (10000) 2 $$$$